vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.04.07 08:57:22 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_001_0.02_D2_accurate_750_321_e5 PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 500 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_001_0.02_D2_accurate_750_321_e5 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.588- 25 2.05 26 2.05 31 2.07 32 2.07 33 2.07 34 2.07 2 0.500 0.500 0.588- 27 2.05 28 2.05 29 2.07 30 2.07 35 2.07 36 2.07 3 0.939 0.900 0.818- 47 2.06 48 2.06 43 2.06 44 2.06 37 2.12 38 2.12 4 0.439 0.400 0.818- 45 2.06 46 2.06 41 2.06 42 2.06 39 2.12 40 2.12 5 0.447 0.821 0.702- 13 1.48 21 1.49 11 1.50 17 1.50 6 0.553 0.179 0.475- 14 1.48 22 1.49 12 1.50 18 1.50 7 0.947 0.321 0.702- 15 1.48 23 1.49 9 1.50 19 1.50 8 0.053 0.679 0.475- 16 1.48 24 1.49 10 1.50 20 1.50 9 0.094 0.219 0.713- 7 1.50 10 0.906 0.781 0.463- 8 1.50 11 0.594 0.719 0.713- 5 1.50 12 0.406 0.281 0.463- 6 1.50 13 0.441 0.924 0.743- 5 1.48 14 0.559 0.076 0.434- 6 1.48 15 0.941 0.424 0.743- 7 1.48 16 0.059 0.576 0.434- 8 1.48 17 0.491 0.886 0.651- 5 1.50 18 0.509 0.114 0.526- 6 1.50 19 0.991 0.386 0.651- 7 1.50 20 0.009 0.614 0.526- 8 1.50 21 0.263 0.752 0.697- 5 1.49 22 0.737 0.248 0.480- 6 1.49 23 0.763 0.252 0.697- 7 1.49 24 0.237 0.748 0.480- 8 1.49 25 0.220 0.071 0.630- 49 0.98 53 0.99 1 2.05 26 0.780 0.929 0.546- 50 0.98 54 0.99 1 2.05 27 0.720 0.571 0.630- 51 0.98 55 0.99 2 2.05 28 0.280 0.429 0.546- 52 0.98 56 0.99 2 2.05 29 0.330 0.505 0.652- 61 0.98 57 0.99 2 2.07 30 0.670 0.495 0.524- 62 0.98 58 0.99 2 2.07 31 0.830 0.005 0.652- 63 0.98 59 0.99 1 2.07 32 0.170 0.995 0.524- 64 0.98 60 0.99 1 2.07 33 0.056 0.801 0.607- 69 0.98 65 0.98 1 2.07 34 0.944 0.199 0.569- 70 0.98 66 0.98 1 2.07 35 0.556 0.301 0.607- 71 0.98 67 0.98 2 2.07 36 0.444 0.699 0.569- 72 0.98 68 0.98 2 2.07 37 0.147 0.032 0.790- 73 0.99 77 1.00 3 2.12 38 0.147 0.768 0.847- 74 0.99 78 1.00 3 2.12 39 0.647 0.532 0.790- 75 0.99 79 1.00 4 2.12 40 0.647 0.268 0.847- 76 0.99 80 1.00 4 2.12 41 0.246 0.534 0.789- 85 0.99 81 0.99 4 2.06 42 0.246 0.266 0.847- 86 0.99 82 0.99 4 2.06 43 0.746 0.034 0.789- 87 0.99 83 0.99 3 2.06 44 0.746 0.766 0.847- 88 0.99 84 0.99 3 2.06 45 0.441 0.516 0.884- 89 0.98 95 0.99 4 2.06 46 0.441 0.284 0.753- 90 0.98 96 0.99 4 2.06 47 0.941 0.016 0.884- 91 0.98 93 0.99 3 2.06 48 0.941 0.784 0.753- 92 0.98 94 0.99 3 2.06 49 0.188 0.124 0.661- 25 0.98 50 0.812 0.876 0.515- 26 0.98 51 0.688 0.624 0.661- 27 0.98 52 0.312 0.376 0.515- 28 0.98 53 0.324 0.010 0.639- 25 0.99 54 0.676 0.990 0.538- 26 0.99 55 0.824 0.510 0.639- 27 0.99 56 0.176 0.490 0.538- 28 0.99 57 0.210 0.456 0.649- 29 0.99 58 0.790 0.544 0.527- 30 0.99 59 0.710 0.956 0.649- 31 0.99 60 0.290 0.044 0.527- 32 0.99 61 0.303 0.588 0.672- 29 0.98 62 0.697 0.412 0.505- 30 0.98 63 0.803 0.088 0.672- 31 0.98 64 0.197 0.912 0.505- 32 0.98 65 0.137 0.774 0.636- 33 0.98 66 0.863 0.226 0.541- 34 0.98 67 0.637 0.274 0.636- 35 0.98 68 0.363 0.726 0.541- 36 0.98 69 0.037 0.724 0.584- 33 0.98 70 0.963 0.276 0.593- 34 0.98 71 0.537 0.224 0.584- 35 0.98 72 0.463 0.776 0.593- 36 0.98 73 0.098 0.093 0.763- 37 0.99 74 0.098 0.707 0.874- 38 0.99 75 0.598 0.593 0.763- 39 0.99 76 0.598 0.207 0.874- 40 0.99 77 0.258 0.989 0.774- 37 1.00 78 0.258 0.811 0.863- 38 1.00 79 0.758 0.489 0.774- 39 1.00 80 0.758 0.311 0.863- 40 1.00 81 0.135 0.500 0.771- 41 0.99 82 0.135 0.300 0.865- 42 0.99 83 0.635 0.000 0.771- 43 0.99 84 0.635 0.800 0.865- 44 0.99 85 0.214 0.620 0.806- 41 0.99 86 0.214 0.180 0.831- 42 0.99 87 0.714 0.120 0.806- 43 0.99 88 0.714 0.680 0.831- 44 0.99 89 0.328 0.528 0.904- 45 0.98 90 0.328 0.272 0.732- 46 0.98 91 0.828 0.028 0.904- 47 0.98 92 0.828 0.772 0.732- 48 0.98 93 0.051 0.022 0.906- 47 0.99 94 0.051 0.778 0.730- 48 0.99 95 0.551 0.522 0.906- 45 0.99 96 0.551 0.278 0.730- 46 0.99 LATTYP: Found a simple orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 7.2104700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.9005900000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 3.6052350000, -4.9502950000, 0.0000000000) A2 = ( 3.6052350000, 4.9502950000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 3.6052350000, -4.9502950000, 0.0000000000) A2 = ( 3.6052350000, 4.9502950000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 928.0428 direct lattice vectors reciprocal lattice vectors 3.605235000 -4.950295000 0.000000000 0.138687215 -0.101004082 0.000000000 3.605235000 4.950295000 0.000000000 0.138687215 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 6.123980731 6.123980731 26.000000000 0.171569135 0.171569135 0.038461538 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.588269230 0.038743170 0.838743170 0.818250000 0.625671640 0.267407820 0.701584050 0.374328360 0.732592180 0.474954410 0.875366150 0.313261510 0.713078390 0.124633850 0.686738490 0.463460080 0.517103560 0.364910840 0.742744200 0.482896440 0.635089160 0.433794260 0.604402020 0.376671520 0.650795170 0.395597980 0.623328480 0.525743300 0.510842480 0.014889840 0.697036040 0.489157520 0.985110160 0.479502420 0.148808640 0.291791180 0.630363890 0.851191360 0.708208820 0.546174570 0.824251210 0.834762050 0.652232930 0.175748790 0.165237950 0.524305530 0.254902380 0.856246460 0.607377900 0.745097620 0.143753540 0.569160560 0.115170080 0.178442440 0.789826700 0.378442440 0.915170080 0.846673300 0.712167000 0.779668540 0.789385770 0.979668540 0.512167000 0.847114230 0.925428290 0.957316810 0.883811480 0.157316810 0.725428290 0.752688520 0.064636200 0.312329520 0.661343230 0.935363800 0.687670480 0.515195230 0.313967390 0.333615210 0.638899280 0.686032610 0.666384790 0.537639180 0.753848740 0.666698500 0.649104630 0.246151260 0.333301500 0.527433830 0.715277960 0.890822400 0.671987230 0.284722040 0.109177600 0.504551230 0.363244340 0.911163260 0.635887770 0.636755660 0.088836740 0.540650690 0.312793870 0.760982150 0.584022810 0.687206130 0.239017850 0.592515650 0.004882160 0.191037820 0.762796980 0.391037820 0.804882160 0.873703020 0.268814130 0.246976250 0.773685920 0.446976250 0.068814130 0.862814080 0.634422070 0.635238290 0.771118140 0.835238290 0.434422070 0.865381860 0.593518690 0.833525390 0.805992560 0.033525390 0.393518690 0.830507440 0.800164360 0.856417380 0.904463030 0.056417380 0.600164360 0.732036970 0.029656300 0.073334140 0.906215730 0.273334140 0.829656300 0.730284270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 7 4 8 5 9 6 10 7 15 8 16 9 19 10 20 11 23 12 24 13 25 14 26 15 31 16 32 17 33 18 34 19 37 20 38 21 43 22 44 23 47 24 48 25 49 26 50 27 53 28 54 29 59 30 60 31 63 32 64 33 65 34 66 35 69 36 70 37 73 38 74 39 77 40 78 41 83 42 82 43 87 44 86 45 91 46 92 47 93 48 94 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000 Length of vectors 0.046229072 0.050502041 0.038461538 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.046229 0.000000 0.000000 2.000000 0.000000 0.050502 0.000000 1.000000 0.046229 0.050502 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31835 dimension x,y,z NGX = 64 NGY = 90 NGZ = 240 dimension x,y,z NGXF= 128 NGYF= 180 NGZF= 480 support grid NGXF= 128 NGYF= 180 NGZF= 480 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 14.76, 15.11, 15.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.51, 30.22, 30.69 a.u. SYSTEM = M6_001_0.02_D2_accurate_750_321_e5 POSCAR = M6_001_0.02_D2_accurate_750_321_e5 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 16.10 22.11 58.06*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.119E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.33 130.47 Fermi-wavevector in a.u.,A,eV,Ry = 0.911155 1.721833 11.295598 0.830203 Thomas-Fermi vector in A = 2.035401 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04622907 0.00000000 0.00000000 0.333 0.00000000 0.05050204 0.00000000 0.167 0.04622907 0.05050204 0.00000000 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.50000000 0.00000000 0.167 0.33333333 0.50000000 0.00000000 0.333 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.58826923 0.50000000 0.50000000 0.58826923 0.93874317 0.90000000 0.81825000 0.43874317 0.40000000 0.81825000 0.44653973 0.82086809 0.70158405 0.55346027 0.17913191 0.47495441 0.94653973 0.32086809 0.70158405 0.05346027 0.67913191 0.47495441 0.09431383 0.21894768 0.71307839 0.90568617 0.78105232 0.46346008 0.59431383 0.71894768 0.71307839 0.40568617 0.28105232 0.46346008 0.44100720 0.92390364 0.74274420 0.55899280 0.07609636 0.43379426 0.94100720 0.42390364 0.74274420 0.05899280 0.57609636 0.43379426 0.49053677 0.88613475 0.65079517 0.50946323 0.11386525 0.52574330 0.99053677 0.38613475 0.65079517 0.00946323 0.61386525 0.52574330 0.26286616 0.75202368 0.69703604 0.73713384 0.24797632 0.47950242 0.76286616 0.25202368 0.69703604 0.23713384 0.74797632 0.47950242 0.22029991 0.07149127 0.63036389 0.77970009 0.92850873 0.54617457 0.72029991 0.57149127 0.63036389 0.27970009 0.42850873 0.54617457 0.32950663 0.50525542 0.65223293 0.67049337 0.49474458 0.52430553 0.82950663 0.00525542 0.65223293 0.17049337 0.99474458 0.52430553 0.05557442 0.80067204 0.60737790 0.94442558 0.19932796 0.56916056 0.55557442 0.30067204 0.60737790 0.44442558 0.69932796 0.56916056 0.14680626 0.03163618 0.78982670 0.14680626 0.76836382 0.84667330 0.64680626 0.53163618 0.78982670 0.64680626 0.26836382 0.84667330 0.24591777 0.53375077 0.78938577 0.24591777 0.26624923 0.84711423 0.74591777 0.03375077 0.78938577 0.74591777 0.76624923 0.84711423 0.44137255 0.51594426 0.88381148 0.44137255 0.28405574 0.75268852 0.94137255 0.01594426 0.88381148 0.94137255 0.78405574 0.75268852 0.18848286 0.12384666 0.66134323 0.81151714 0.87615334 0.51519523 0.68848286 0.62384666 0.66134323 0.31151714 0.37615334 0.51519523 0.32379130 0.00982391 0.63889928 0.67620870 0.99017609 0.53763918 0.82379130 0.50982391 0.63889928 0.17620870 0.49017609 0.53763918 0.21027362 0.45642488 0.64910463 0.78972638 0.54357512 0.52743383 0.71027362 0.95642488 0.64910463 0.28972638 0.04357512 0.52743383 0.30305018 0.58777222 0.67198723 0.69694982 0.41222778 0.50455123 0.80305018 0.08777222 0.67198723 0.19694982 0.91222778 0.50455123 0.13720380 0.77395946 0.63588777 0.86279620 0.22604054 0.54065069 0.63720380 0.27395946 0.63588777 0.36279620 0.72604054 0.54065069 0.03688801 0.72409414 0.58402281 0.96311199 0.27590586 0.59251565 0.53688801 0.22409414 0.58402281 0.46311199 0.77590586 0.59251565 0.09795999 0.09307783 0.76279698 0.09795999 0.70692217 0.87370302 0.59795999 0.59307783 0.76279698 0.59795999 0.20692217 0.87370302 0.25789519 0.98908106 0.77368592 0.25789519 0.81091894 0.86281408 0.75789519 0.48908106 0.77368592 0.75789519 0.31091894 0.86281408 0.13483018 0.50040811 0.77111814 0.13483018 0.29959189 0.86538186 0.63483018 0.00040811 0.77111814 0.63483018 0.79959189 0.86538186 0.21352204 0.62000335 0.80599256 0.21352204 0.17999665 0.83050744 0.71352204 0.12000335 0.80599256 0.71352204 0.67999665 0.83050744 0.32829087 0.52812651 0.90446303 0.32829087 0.27187349 0.73203697 0.82829087 0.02812651 0.90446303 0.82829087 0.77187349 0.73203697 0.05149522 0.02183892 0.90621573 0.05149522 0.77816108 0.73028427 0.55149522 0.52183892 0.90621573 0.55149522 0.27816108 0.73028427 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 15.29499998 3.60523500 4.95029500 15.29499998 6.76877946 8.91053100 21.27450000 3.16354446 3.96023600 21.27450000 3.21976133 8.12707840 18.24118530 3.99070867 1.77351160 12.34881466 6.82499633 3.17678340 18.24118530 0.38547367 6.72380660 12.34881466 0.68004704 2.16771121 18.54003814 6.53042296 7.73287879 12.04996208 4.28528204 7.11800621 18.54003814 2.92518796 2.78258379 12.04996208 3.17986919 9.14719114 19.31134920 4.03060081 0.75339886 11.27865076 6.78510419 4.19689614 19.31134920 0.42536581 5.70369386 11.27865076 3.53700066 8.77325684 16.92067442 3.67346934 1.12733316 13.66932580 7.14223566 3.82296184 16.92067442 0.06823434 6.07762816 13.66932580 1.89538856 7.44547813 18.12293704 5.31508144 2.45511187 12.46706292 5.50062356 2.49518313 18.12293704 1.70984644 7.40540687 12.46706292 1.58846589 0.70780575 16.38946114 5.62200411 9.19278425 14.20053882 5.19370089 5.65810075 16.38946114 2.01676911 4.24248925 14.20053882 2.37589767 5.00232676 16.95805618 4.83457233 4.89826324 13.63194378 5.98113267 0.05203176 16.95805618 1.22933733 9.84855824 13.63194378 0.40071769 7.92712559 15.79182540 6.80975231 1.97346441 14.79817456 4.00595269 2.97683059 15.79182540 3.20451731 6.92375941 14.79817456 1.05854213 0.31321685 20.53549420 1.05854213 7.60725515 22.01350580 4.66377713 5.26351185 20.53549420 4.66377713 2.65696015 22.01350580 1.77318270 5.28444754 20.52403002 1.77318270 2.63602446 22.02496998 5.37841770 0.33415254 20.52403002 5.37841770 7.58631946 22.02496998 3.18250353 5.10815258 22.97909848 3.18250353 2.81231942 19.56990152 6.78773853 0.15785758 22.97909848 6.78773853 7.76261442 19.56990152 1.35905001 1.22615500 17.19492398 5.85141999 8.67443500 13.39507598 4.96428501 6.17645000 17.19492398 2.24618499 3.72414000 13.39507598 2.33468745 0.09726251 16.61138128 4.87578255 9.80332749 13.97861868 5.93992245 5.04755751 16.61138128 1.27054755 4.85303249 13.97861868 1.51617163 4.51887560 16.87672038 5.69429837 5.38171440 13.71327958 5.12140663 9.46917060 16.87672038 2.08906337 0.43141940 13.71327958 2.18513423 5.81929176 17.47166798 5.02533577 4.08129824 13.11833198 5.79036923 0.86899676 17.47166798 1.42010077 9.03159324 13.11833198 0.98930388 7.66265529 16.53308202 6.22116612 2.23793471 14.05691794 4.59453888 2.71236029 16.53308202 2.61593112 7.18822971 14.05691794 0.26597989 7.16895920 15.18459306 6.94449011 2.73163080 15.40540690 3.87121489 2.21866420 15.18459306 3.33925511 7.68192580 15.40540690 0.70633757 0.92152543 19.83272148 0.70633757 6.99894657 22.71627852 4.31157257 5.87182043 19.83272148 4.31157257 2.04865157 22.71627852 1.85954553 9.79248605 20.11583392 1.85954553 8.02857595 22.43316608 5.46478053 4.84219105 20.11583392 5.46478053 3.07828095 22.43316608 0.97218897 4.95433553 20.04907164 0.97218897 2.96613647 22.49992836 4.57742397 0.00404053 20.04907164 4.57742397 7.91643147 22.49992836 1.53959426 6.13839897 20.95580656 1.53959426 1.78207303 21.59319344 5.14482926 1.18810397 20.95580656 5.14482926 6.73236803 21.59319344 2.36713147 5.22876404 23.51603878 2.36713147 2.69170796 19.03296122 5.97236647 0.27846904 23.51603878 5.97236647 7.64200296 19.03296122 0.37130474 0.21621819 23.56160898 0.37130474 7.70425381 18.98739102 3.97653974 5.16651319 23.56160898 3.97653974 2.75395881 18.98739102 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86509 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 86568 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 86556 k-point 4 : 0.3333 0.5000 0.0000 plane waves: 86650 maximum and minimum number of plane-waves per node : 86650 86509 maximum number of plane-waves: 86650 maximum index in each direction: IXMAX= 16 IYMAX= 22 IZMAX= 58 IXMIN= -16 IYMIN= -22 IZMIN= -58 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them NGY is ok and might be reduce to 90 NGZ is ok and might be reduce to 240 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 444766. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. kBytes fftplans : 17210. kBytes grid : 80357. kBytes one-center: 778. kBytes wavefun : 39122. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 45 NGZ =117 (NGX =128 NGY =180 NGZ =480) gives a total of 173745 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.144 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3156411E+04 (-0.1659623E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01922625 eigenvalues EBANDS = -1089.34870828 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3156.41106397 eV energy without entropy = 3156.43029022 energy(sigma->0) = 3156.42067710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3237286E+04 (-0.3096164E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4326.65397471 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.87497620 eV energy without entropy = -80.87497620 energy(sigma->0) = -80.87497620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4686135E+03 (-0.4662979E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4795.26746322 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -549.48846471 eV energy without entropy = -549.48846471 energy(sigma->0) = -549.48846471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9639184E+01 (-0.9600803E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4804.90664673 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.12764823 eV energy without entropy = -559.12764823 energy(sigma->0) = -559.12764823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2159447E+00 (-0.2155354E+00) number of electron 319.9999994 magnetization augmentation part 29.7489479 magnetization Broyden mixing: rms(total) = 0.91813E+01 rms(broyden)= 0.91812E+01 rms(prec ) = 0.93194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4805.12259145 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.34359295 eV energy without entropy = -559.34359295 energy(sigma->0) = -559.34359295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6109450E+02 (-0.2089488E+02) number of electron 319.9999995 magnetization augmentation part 24.6970076 magnetization Broyden mixing: rms(total) = 0.43605E+01 rms(broyden)= 0.43605E+01 rms(prec ) = 0.44002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 1.4805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88135.77239419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1136.80913510 PAW double counting = 22411.27706695 -22276.11328831 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4059.44283850 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.24909439 eV energy without entropy = -498.24909439 energy(sigma->0) = -498.24909439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1320216E+01 (-0.1980259E+01) number of electron 319.9999995 magnetization augmentation part 23.1757854 magnetization Broyden mixing: rms(total) = 0.25123E+01 rms(broyden)= 0.25123E+01 rms(prec ) = 0.28853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 0.8799 1.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88336.55270175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1146.13714980 PAW double counting = 30539.29029506 -30402.80254853 entropy T*S EENTRO = -0.05485594 eigenvalues EBANDS = -3870.57987338 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.56931016 eV energy without entropy = -499.51445422 energy(sigma->0) = -499.54188219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3951982E+01 (-0.6971190E+01) number of electron 319.9999995 magnetization augmentation part 24.7548213 magnetization Broyden mixing: rms(total) = 0.15266E+01 rms(broyden)= 0.15265E+01 rms(prec ) = 0.16539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 2.2301 1.0319 0.3986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88230.03978415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1142.53238667 PAW double counting = 32104.63807596 -31966.65049277 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3978.99470291 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.52129263 eV energy without entropy = -503.52129263 energy(sigma->0) = -503.52129263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2187036E+01 (-0.4833358E+00) number of electron 319.9999995 magnetization augmentation part 24.6956491 magnetization Broyden mixing: rms(total) = 0.82437E+00 rms(broyden)= 0.82437E+00 rms(prec ) = 0.10098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.2965 1.0861 0.7702 0.5773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88270.15848735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.28371151 PAW double counting = 34967.05146560 -34829.13070693 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3939.37346380 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.33425640 eV energy without entropy = -501.33425640 energy(sigma->0) = -501.33425640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3328854E+01 (-0.2328427E+00) number of electron 319.9999995 magnetization augmentation part 24.5650479 magnetization Broyden mixing: rms(total) = 0.47958E+00 rms(broyden)= 0.47957E+00 rms(prec ) = 0.68950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.3692 1.0934 0.8251 0.8251 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88316.59232097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.03720104 PAW double counting = 35197.50109789 -35059.95812303 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3890.98648229 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.00540280 eV energy without entropy = -498.00540280 energy(sigma->0) = -498.00540280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1029075E+01 (-0.7397983E-01) number of electron 319.9999995 magnetization augmentation part 24.5696233 magnetization Broyden mixing: rms(total) = 0.40417E+00 rms(broyden)= 0.40417E+00 rms(prec ) = 0.61593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.2322 1.0961 0.5177 0.7676 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88334.03476517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.45304717 PAW double counting = 35261.27799514 -35123.78781723 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3872.87801188 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.97632740 eV energy without entropy = -496.97632740 energy(sigma->0) = -496.97632740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1087865E+01 (-0.1197002E-01) number of electron 319.9999995 magnetization augmentation part 24.5510395 magnetization Broyden mixing: rms(total) = 0.40359E+00 rms(broyden)= 0.40359E+00 rms(prec ) = 0.59753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 2.1491 1.5147 1.5147 1.3763 0.4962 0.8385 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88349.47298510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.62918672 PAW double counting = 35074.37212345 -34937.04621122 entropy T*S EENTRO = -0.00018082 eigenvalues EBANDS = -3856.36361952 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.88846194 eV energy without entropy = -495.88828111 energy(sigma->0) = -495.88837153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1789352E+01 (-0.4494324E-01) number of electron 319.9999995 magnetization augmentation part 23.6684034 magnetization Broyden mixing: rms(total) = 0.10875E+01 rms(broyden)= 0.10874E+01 rms(prec ) = 0.14655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 2.2026 1.3176 1.3176 1.5169 0.5005 0.8608 0.8608 0.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88391.89140920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.25398799 PAW double counting = 34987.68832016 -34850.57281884 entropy T*S EENTRO = -0.02666418 eigenvalues EBANDS = -3816.12245427 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.67781377 eV energy without entropy = -497.65114960 energy(sigma->0) = -497.66448169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1218820E+01 (-0.5260591E-01) number of electron 319.9999994 magnetization augmentation part 23.7764363 magnetization Broyden mixing: rms(total) = 0.98866E+00 rms(broyden)= 0.98866E+00 rms(prec ) = 0.12938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 2.2030 1.5059 1.3056 1.3056 0.8626 0.8626 0.5004 0.0701 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88383.41426853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.15525510 PAW double counting = 35010.28666039 -34873.12770734 entropy T*S EENTRO = -0.01662021 eigenvalues EBANDS = -3823.33553808 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.45899411 eV energy without entropy = -496.44237390 energy(sigma->0) = -496.45068400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1374750E+00 (-0.2698382E-02) number of electron 319.9999994 magnetization augmentation part 23.8087128 magnetization Broyden mixing: rms(total) = 0.92958E+00 rms(broyden)= 0.92958E+00 rms(prec ) = 0.12134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 2.2062 1.4973 1.3104 1.3104 0.8608 0.8608 0.5002 0.0950 0.0950 0.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.45996170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14063669 PAW double counting = 35011.36050741 -34874.19746776 entropy T*S EENTRO = -0.02738938 eigenvalues EBANDS = -3824.13106897 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32151914 eV energy without entropy = -496.29412976 energy(sigma->0) = -496.30782445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2106234E-02 (-0.1091442E-03) number of electron 319.9999994 magnetization augmentation part 23.8072087 magnetization Broyden mixing: rms(total) = 0.92973E+00 rms(broyden)= 0.92973E+00 rms(prec ) = 0.12143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 2.2088 1.5019 1.3102 1.3102 0.8605 0.8605 0.5002 0.1538 0.1538 0.1169 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.55074983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14285085 PAW double counting = 35012.10878122 -34874.94564316 entropy T*S EENTRO = -0.02730011 eigenvalues EBANDS = -3824.04478891 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32362537 eV energy without entropy = -496.29632526 energy(sigma->0) = -496.30997532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.5413132E-01 (-0.3770975E-03) number of electron 319.9999994 magnetization augmentation part 23.7929101 magnetization Broyden mixing: rms(total) = 0.94862E+00 rms(broyden)= 0.94862E+00 rms(prec ) = 0.12439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 2.2433 1.6167 1.2251 1.2251 0.8662 0.8662 0.5043 0.4183 0.4183 0.2107 0.2107 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88383.13151918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.15338396 PAW double counting = 35013.49206145 -34876.32945939 entropy T*S EENTRO = -0.02495334 eigenvalues EBANDS = -3823.53049477 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.37775669 eV energy without entropy = -496.35280335 energy(sigma->0) = -496.36528002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3932892E+00 (-0.8470915E-02) number of electron 319.9999995 magnetization augmentation part 23.9479680 magnetization Broyden mixing: rms(total) = 0.66375E+00 rms(broyden)= 0.66374E+00 rms(prec ) = 0.86023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8257 2.3147 1.6288 0.7944 0.7944 0.9457 0.9457 0.9536 0.7494 0.5147 0.3516 0.3133 0.3133 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88380.85851360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.12596337 PAW double counting = 35034.47416161 -34897.27503209 entropy T*S EENTRO = -0.04682157 eigenvalues EBANDS = -3825.39744978 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.98446749 eV energy without entropy = -495.93764592 energy(sigma->0) = -495.96105671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4550545E+00 (-0.2041935E+00) number of electron 319.9999995 magnetization augmentation part 24.4989819 magnetization Broyden mixing: rms(total) = 0.34109E+00 rms(broyden)= 0.34098E+00 rms(prec ) = 0.47717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 2.3126 1.6141 1.1987 1.1987 1.0790 0.6235 0.6235 0.7972 0.7972 0.5295 0.3296 0.2944 0.2944 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88357.99315132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.75628898 PAW double counting = 35069.61397460 -34932.25105041 entropy T*S EENTRO = -0.02001221 eigenvalues EBANDS = -3847.62868719 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.52941298 eV energy without entropy = -495.50940077 energy(sigma->0) = -495.51940688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3006712E+00 (-0.2339394E-01) number of electron 319.9999995 magnetization augmentation part 24.5649019 magnetization Broyden mixing: rms(total) = 0.46723E+00 rms(broyden)= 0.46723E+00 rms(prec ) = 0.63993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8396 2.1812 2.1812 1.1114 1.1114 1.0127 1.0127 0.6427 0.6427 0.5378 0.5378 0.4956 0.4112 0.3009 0.3009 0.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88354.96723725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.66689436 PAW double counting = 35056.49108301 -34919.08372553 entropy T*S EENTRO = -0.00075593 eigenvalues EBANDS = -3850.92956740 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.83008418 eV energy without entropy = -495.82932825 energy(sigma->0) = -495.82970622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3650025E+00 (-0.2816618E-02) number of electron 319.9999995 magnetization augmentation part 24.4860628 magnetization Broyden mixing: rms(total) = 0.42874E+00 rms(broyden)= 0.42873E+00 rms(prec ) = 0.54395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 2.1583 2.1583 1.1494 1.1494 0.9901 0.9901 0.6464 0.6464 0.4927 0.4927 0.4690 0.4690 0.3035 0.3035 0.1134 0.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88362.51034703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.76609781 PAW double counting = 35021.00934099 -34883.64025323 entropy T*S EENTRO = -0.02062490 eigenvalues EBANDS = -3843.06251988 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.46508166 eV energy without entropy = -495.44445676 energy(sigma->0) = -495.45476921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1734038E-01 (-0.7421954E-03) number of electron 319.9999995 magnetization augmentation part 24.4869121 magnetization Broyden mixing: rms(total) = 0.42359E+00 rms(broyden)= 0.42359E+00 rms(prec ) = 0.53950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 2.2143 2.0879 1.2102 1.2102 1.0175 0.6444 0.6444 0.8948 0.5578 0.4760 0.4760 0.4278 0.3077 0.3077 0.2497 0.2497 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88361.91342422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.75590296 PAW double counting = 35019.76305744 -34882.39490834 entropy T*S EENTRO = -0.02123181 eigenvalues EBANDS = -3843.66504264 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.48242204 eV energy without entropy = -495.46119023 energy(sigma->0) = -495.47180613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2022845E-02 (-0.1246104E-03) number of electron 319.9999995 magnetization augmentation part 24.4877356 magnetization Broyden mixing: rms(total) = 0.41801E+00 rms(broyden)= 0.41801E+00 rms(prec ) = 0.53509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 2.2130 2.0925 1.2587 1.2587 0.7281 0.7281 0.9971 0.9971 0.5175 0.5175 0.5575 0.5575 0.4901 0.3968 0.2969 0.2969 0.2584 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88361.57864834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.75171289 PAW double counting = 35017.62795790 -34880.26522862 entropy T*S EENTRO = -0.02107005 eigenvalues EBANDS = -3843.99239322 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.48444488 eV energy without entropy = -495.46337483 energy(sigma->0) = -495.47390985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.7197229E-01 (-0.3633614E-03) number of electron 319.9999995 magnetization augmentation part 24.4880704 magnetization Broyden mixing: rms(total) = 0.40090E+00 rms(broyden)= 0.40090E+00 rms(prec ) = 0.51983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 2.3669 2.1646 1.4579 1.4579 0.9054 0.9054 1.0325 0.8267 0.8267 0.6334 0.6334 0.6133 0.6133 0.4893 0.2931 0.2931 0.3100 0.3100 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88362.28268441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.76056036 PAW double counting = 35005.51045741 -34868.17249153 entropy T*S EENTRO = -0.02196774 eigenvalues EBANDS = -3843.19957125 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.41247259 eV energy without entropy = -495.39050485 energy(sigma->0) = -495.40148872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2144316E+00 (-0.1181268E-01) number of electron 319.9999995 magnetization augmentation part 24.2196912 magnetization Broyden mixing: rms(total) = 0.19262E+00 rms(broyden)= 0.19258E+00 rms(prec ) = 0.22960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8153 2.3316 2.2093 1.4481 1.4481 0.8980 0.8980 1.0147 0.7875 0.7875 0.6409 0.6409 0.6152 0.6152 0.4760 0.2931 0.2931 0.3216 0.3053 0.1133 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.00669618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86058134 PAW double counting = 34963.08379836 -34825.83827992 entropy T*S EENTRO = -0.06527947 eigenvalues EBANDS = -3836.22538967 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.19804097 eV energy without entropy = -495.13276150 energy(sigma->0) = -495.16540124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3581117E-03 (-0.2942362E-02) number of electron 319.9999995 magnetization augmentation part 24.2222785 magnetization Broyden mixing: rms(total) = 0.13387E+00 rms(broyden)= 0.13386E+00 rms(prec ) = 0.16945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 2.3348 2.1334 1.4458 1.4458 0.9009 0.9009 1.0023 0.8042 0.8042 0.6475 0.6475 0.6428 0.6428 0.4731 0.3171 0.3171 0.2926 0.2926 0.3263 0.3263 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88368.97955847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86490886 PAW double counting = 34960.69586788 -34823.45347574 entropy T*S EENTRO = -0.06706316 eigenvalues EBANDS = -3836.25230302 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.19839909 eV energy without entropy = -495.13133593 energy(sigma->0) = -495.16486751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1203309E-01 (-0.2321832E-03) number of electron 319.9999995 magnetization augmentation part 24.2228767 magnetization Broyden mixing: rms(total) = 0.12203E+00 rms(broyden)= 0.12203E+00 rms(prec ) = 0.15829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8298 2.5255 2.1995 1.3185 1.3185 0.9515 0.9515 0.7571 0.7571 0.8314 0.8314 0.9257 0.9257 0.7340 0.4986 0.4986 0.5066 0.4037 0.2933 0.2933 0.3107 0.3107 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88367.93766719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.85282953 PAW double counting = 34964.77966417 -34827.52861389 entropy T*S EENTRO = -0.06621547 eigenvalues EBANDS = -3837.27958772 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18636600 eV energy without entropy = -495.12015053 energy(sigma->0) = -495.15325826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6757269E-02 (-0.2037372E-03) number of electron 319.9999995 magnetization augmentation part 24.2221666 magnetization Broyden mixing: rms(total) = 0.11084E+00 rms(broyden)= 0.11084E+00 rms(prec ) = 0.14820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 2.6523 2.2099 1.3498 1.3498 0.9141 0.9141 1.1164 1.1164 0.9722 0.9722 0.7533 0.7533 0.4873 0.4873 0.5493 0.4965 0.4965 0.4174 0.2933 0.2933 0.3181 0.3181 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88368.34255789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.85586217 PAW double counting = 34961.85057254 -34824.59039080 entropy T*S EENTRO = -0.06754843 eigenvalues EBANDS = -3836.89228543 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.19312327 eV energy without entropy = -495.12557484 energy(sigma->0) = -495.15934905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1665336E-01 (-0.8252053E-03) number of electron 319.9999995 magnetization augmentation part 24.2246410 magnetization Broyden mixing: rms(total) = 0.12674E+00 rms(broyden)= 0.12674E+00 rms(prec ) = 0.16390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 2.6116 2.0433 1.4015 1.4015 1.5007 1.5007 0.9139 0.9139 0.9898 0.9898 0.7089 0.7089 0.5904 0.5904 0.4618 0.4618 0.4983 0.4566 0.2932 0.2932 0.3354 0.3039 0.3039 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88366.90256591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.83276984 PAW double counting = 34963.99572143 -34826.71700577 entropy T*S EENTRO = -0.06770272 eigenvalues EBANDS = -3838.31091135 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.17646991 eV energy without entropy = -495.10876719 energy(sigma->0) = -495.14261855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1329932E-01 (-0.8020043E-02) number of electron 319.9999995 magnetization augmentation part 24.3445102 magnetization Broyden mixing: rms(total) = 0.95838E-01 rms(broyden)= 0.95828E-01 rms(prec ) = 0.13407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8385 2.4731 2.1845 1.4533 1.4533 1.3670 1.3670 0.9269 0.9269 1.0833 0.9799 0.7253 0.7253 0.7438 0.4754 0.4754 0.5070 0.5070 0.4928 0.2932 0.2932 0.3917 0.3917 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.12474908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79780643 PAW double counting = 34968.52756468 -34831.23388043 entropy T*S EENTRO = -0.06912041 eigenvalues EBANDS = -3841.05401635 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16317059 eV energy without entropy = -495.09405018 energy(sigma->0) = -495.12861039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3810218E-02 (-0.1926303E-03) number of electron 319.9999995 magnetization augmentation part 24.2640778 magnetization Broyden mixing: rms(total) = 0.35288E-01 rms(broyden)= 0.35279E-01 rms(prec ) = 0.45671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 2.4316 2.2617 1.4589 1.4589 1.4810 1.4810 0.9267 0.9267 1.0192 0.9514 0.7257 0.7257 0.6738 0.6738 0.4794 0.4794 0.5137 0.4159 0.3770 0.3770 0.2932 0.2932 0.3089 0.3089 0.1133 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.81735518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.80503074 PAW double counting = 34966.20550784 -34828.91646962 entropy T*S EENTRO = -0.07228934 eigenvalues EBANDS = -3840.35700937 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15936037 eV energy without entropy = -495.08707104 energy(sigma->0) = -495.12321570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4332475E-03 (-0.1634144E-03) number of electron 319.9999995 magnetization augmentation part 24.3017957 magnetization Broyden mixing: rms(total) = 0.44363E-01 rms(broyden)= 0.44362E-01 rms(prec ) = 0.55236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8537 2.5755 2.2943 1.6326 1.6326 1.4356 1.4356 0.9239 0.9239 1.0668 1.0004 0.7660 0.7660 0.6897 0.6897 0.6659 0.4680 0.4680 0.5129 0.5129 0.5185 0.2932 0.2932 0.3801 0.3801 0.3056 0.3056 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.20324502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79557096 PAW double counting = 34964.13155869 -34826.83813026 entropy T*S EENTRO = -0.07201516 eigenvalues EBANDS = -3840.96675740 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15979362 eV energy without entropy = -495.08777846 energy(sigma->0) = -495.12378604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2962403E-03 (-0.6255859E-04) number of electron 319.9999995 magnetization augmentation part 24.2869225 magnetization Broyden mixing: rms(total) = 0.30879E-01 rms(broyden)= 0.30878E-01 rms(prec ) = 0.33064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 2.6536 2.1743 2.1743 2.1642 1.4095 1.4095 0.9214 0.9214 1.1972 0.9466 0.9466 0.9116 0.7266 0.7266 0.7175 0.7175 0.4746 0.4746 0.5076 0.4483 0.4483 0.2932 0.2932 0.3724 0.3573 0.3063 0.3063 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.16120905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79243946 PAW double counting = 34961.19070417 -34823.89450183 entropy T*S EENTRO = -0.07191430 eigenvalues EBANDS = -3841.00824040 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15949738 eV energy without entropy = -495.08758308 energy(sigma->0) = -495.12354023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6399121E-02 (-0.1892230E-02) number of electron 319.9999995 magnetization augmentation part 24.3500839 magnetization Broyden mixing: rms(total) = 0.11079E+00 rms(broyden)= 0.11079E+00 rms(prec ) = 0.15241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 2.7463 2.5463 2.5463 2.0053 1.4178 1.4178 1.4013 0.9209 0.9209 1.0536 1.0536 0.7231 0.7231 0.8459 0.8459 0.7892 0.4760 0.4760 0.4590 0.4590 0.5140 0.5140 0.2932 0.2932 0.3790 0.3535 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.42705288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78294790 PAW double counting = 34962.79539635 -34825.48936806 entropy T*S EENTRO = -0.06725212 eigenvalues EBANDS = -3841.75379227 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16589650 eV energy without entropy = -495.09864438 energy(sigma->0) = -495.13227044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5513770E-02 (-0.5158431E-04) number of electron 319.9999995 magnetization augmentation part 24.2893283 magnetization Broyden mixing: rms(total) = 0.44663E-01 rms(broyden)= 0.44659E-01 rms(prec ) = 0.50457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 2.8542 2.4922 2.4922 2.3014 1.4166 1.4166 1.6782 0.9222 0.9222 1.0806 0.7267 0.7267 0.8902 0.8902 0.9171 0.9171 0.4751 0.4751 0.5578 0.5578 0.4593 0.4593 0.5028 0.2932 0.2932 0.3603 0.3603 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.90360293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78824939 PAW double counting = 34962.04915677 -34824.74233908 entropy T*S EENTRO = -0.07198355 eigenvalues EBANDS = -3841.27308790 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16038273 eV energy without entropy = -495.08839918 energy(sigma->0) = -495.12439095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1255112E-03 (-0.2275248E-03) number of electron 319.9999995 magnetization augmentation part 24.2694993 magnetization Broyden mixing: rms(total) = 0.29385E-01 rms(broyden)= 0.29383E-01 rms(prec ) = 0.37812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 2.9879 2.4108 2.4108 2.4187 1.7876 1.4168 1.4168 0.9226 0.9226 1.1326 0.9886 0.9886 0.7247 0.7247 0.8842 0.8842 0.4756 0.4756 0.6408 0.5820 0.5820 0.5144 0.4596 0.4596 0.2932 0.2932 0.3697 0.3587 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.10765009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78916414 PAW double counting = 34959.83544372 -34822.53148571 entropy T*S EENTRO = -0.07243073 eigenvalues EBANDS = -3841.06652311 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16025722 eV energy without entropy = -495.08782649 energy(sigma->0) = -495.12404185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2880149E-03 (-0.1454542E-04) number of electron 319.9999995 magnetization augmentation part 24.2761576 magnetization Broyden mixing: rms(total) = 0.16799E-01 rms(broyden)= 0.16799E-01 rms(prec ) = 0.21466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 3.2329 2.4493 2.4493 2.4544 1.9730 1.4090 1.4090 1.2945 1.2945 0.9221 0.9221 1.1645 0.7230 0.7230 0.8270 0.8270 0.7811 0.7811 0.4756 0.4756 0.5812 0.5812 0.5096 0.4603 0.4603 0.2932 0.2932 0.3631 0.3631 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.97771047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78823875 PAW double counting = 34960.79849620 -34823.49649753 entropy T*S EENTRO = -0.07298222 eigenvalues EBANDS = -3841.19273851 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15996920 eV energy without entropy = -495.08698699 energy(sigma->0) = -495.12347810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5036001E-04 (-0.2489766E-04) number of electron 319.9999995 magnetization augmentation part 24.2791964 magnetization Broyden mixing: rms(total) = 0.90046E-02 rms(broyden)= 0.90042E-02 rms(prec ) = 0.11716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 3.1082 2.3901 2.3901 2.5250 2.5250 1.4075 1.4075 1.4905 1.4905 0.9221 0.9221 1.1296 0.7233 0.7233 0.8617 0.8617 0.8023 0.8023 0.7903 0.4755 0.4755 0.5758 0.5758 0.5106 0.4597 0.4597 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.81898469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78863105 PAW double counting = 34962.75977954 -34825.46098538 entropy T*S EENTRO = -0.07311447 eigenvalues EBANDS = -3841.34846946 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15991884 eV energy without entropy = -495.08680437 energy(sigma->0) = -495.12336161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4656933E-03 (-0.1183794E-04) number of electron 319.9999995 magnetization augmentation part 24.3018958 magnetization Broyden mixing: rms(total) = 0.29222E-01 rms(broyden)= 0.29220E-01 rms(prec ) = 0.40485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 3.4465 2.5980 2.5980 2.6916 2.4081 1.4082 1.4082 1.4227 1.4227 0.9221 0.9221 0.9519 0.9519 0.7232 0.7232 0.9780 0.8835 0.8835 0.7638 0.7638 0.4755 0.4755 0.5670 0.5670 0.4599 0.4599 0.5100 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.49113263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78555814 PAW double counting = 34965.25726796 -34827.95874296 entropy T*S EENTRO = -0.07320936 eigenvalues EBANDS = -3841.67335026 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16038454 eV energy without entropy = -495.08717518 energy(sigma->0) = -495.12377986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3458530E-03 (-0.6408839E-05) number of electron 319.9999995 magnetization augmentation part 24.2902285 magnetization Broyden mixing: rms(total) = 0.11263E-01 rms(broyden)= 0.11263E-01 rms(prec ) = 0.15348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 3.3092 3.3092 2.6249 2.6249 2.2020 1.4084 1.4084 1.4692 1.4692 0.9221 0.9221 1.3139 1.3139 0.7233 0.7233 0.8871 0.8871 0.8463 0.8463 0.7129 0.7129 0.4755 0.4755 0.5716 0.5716 0.4598 0.4598 0.5102 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.51502329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78680662 PAW double counting = 34965.80121315 -34828.50503678 entropy T*S EENTRO = -0.07339863 eigenvalues EBANDS = -3841.64782432 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16003868 eV energy without entropy = -495.08664005 energy(sigma->0) = -495.12333937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1619869E-04 (-0.2064318E-05) number of electron 319.9999995 magnetization augmentation part 24.2856558 magnetization Broyden mixing: rms(total) = 0.36124E-02 rms(broyden)= 0.36112E-02 rms(prec ) = 0.50237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0643 4.0877 2.6389 2.6389 2.7044 2.4848 2.4848 1.4095 1.4095 0.9221 0.9221 1.3272 1.3272 0.7232 0.7232 1.0255 0.9233 0.9233 0.8655 0.8655 0.8283 0.7605 0.7605 0.4755 0.4755 0.5686 0.5686 0.4599 0.4599 0.5102 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.47910036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78756555 PAW double counting = 34965.60654331 -34828.31209980 entropy T*S EENTRO = -0.07324353 eigenvalues EBANDS = -3841.68291222 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16002248 eV energy without entropy = -495.08677896 energy(sigma->0) = -495.12340072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3335919E-04 (-0.1142987E-05) number of electron 319.9999995 magnetization augmentation part 24.2820996 magnetization Broyden mixing: rms(total) = 0.35899E-02 rms(broyden)= 0.35891E-02 rms(prec ) = 0.42864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 4.4560 2.6280 2.6280 2.9613 2.6247 2.6247 1.4097 1.4097 0.9221 0.9221 1.3617 1.3617 0.7232 0.7232 1.0262 1.0262 0.9867 0.9867 0.8963 0.8963 0.7738 0.7376 0.7376 0.4755 0.4755 0.5702 0.5702 0.4599 0.4599 0.5102 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.46066955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78720739 PAW double counting = 34964.55036155 -34827.25622912 entropy T*S EENTRO = -0.07312435 eigenvalues EBANDS = -3841.70082634 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16005584 eV energy without entropy = -495.08693149 energy(sigma->0) = -495.12349367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3359588E-04 (-0.8668654E-06) number of electron 319.9999995 magnetization augmentation part 24.2816722 magnetization Broyden mixing: rms(total) = 0.36817E-02 rms(broyden)= 0.36817E-02 rms(prec ) = 0.48282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 5.4786 2.5936 2.5936 2.8259 2.5909 2.5909 1.4092 1.4092 1.5398 1.5398 0.9221 0.9221 1.1927 1.1927 1.0555 1.0555 0.7232 0.7232 0.8734 0.8734 0.7987 0.7987 0.7165 0.7165 0.4755 0.4755 0.5694 0.5694 0.4599 0.4599 0.5102 0.2932 0.2932 0.3632 0.3632 0.3064 0.3064 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.44117496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78672462 PAW double counting = 34963.61239076 -34826.31867502 entropy T*S EENTRO = -0.07318511 eigenvalues EBANDS = -3841.71939430 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16008944 eV energy without entropy = -495.08690433 energy(sigma->0) = -495.12349689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8584964E-05 (-0.4871302E-06) number of electron 319.9999995 magnetization augmentation part 24.2816722 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.40868485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78684461 PAW double counting = 34963.55989610 -34826.26669043 entropy T*S EENTRO = -0.07326319 eigenvalues EBANDS = -3841.75142483 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16009803 eV energy without entropy = -495.08683483 energy(sigma->0) = -495.12346643 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2134 2 -41.2135 3 -44.6513 4 -44.6513 5 -99.4529 6 -96.5524 7 -99.4529 8 -96.5525 9 -79.2294 10 -76.4327 11 -79.2294 12 -76.4330 13 -79.3813 14 -76.3393 15 -79.3813 16 -76.3394 17 -78.6860 18 -76.6430 19 -78.6860 20 -76.6438 21 -79.0537 22 -76.5877 23 -79.0537 24 -76.5875 25 -78.1978 26 -76.8606 27 -78.1978 28 -76.8608 29 -78.2675 30 -76.6141 31 -78.2675 32 -76.6140 33 -77.8458 34 -77.3342 35 -77.8457 36 -77.3342 37 -80.5450 38 -82.0505 39 -80.5450 40 -82.0505 41 -80.3032 42 -81.2302 43 -80.3032 44 -81.2302 45 -81.9076 46 -79.8642 47 -81.9076 48 -79.8642 49 -42.0026 50 -40.2278 51 -42.0026 52 -40.2281 53 -41.7809 54 -40.3055 55 -41.7809 56 -40.3058 57 -41.7525 58 -40.0288 59 -41.7524 60 -40.0286 61 -42.0576 62 -40.1654 63 -42.0576 64 -40.1653 65 -41.7353 66 -40.7012 67 -41.7352 68 -40.7012 69 -41.2214 70 -41.1918 71 -41.2212 72 -41.1917 73 -43.6943 74 -45.3765 75 -43.6943 76 -45.3765 77 -43.5819 78 -45.2906 79 -43.5819 80 -45.2906 81 -43.5122 82 -44.8880 83 -43.5122 84 -44.8880 85 -44.0242 86 -44.4585 87 -44.0242 88 -44.4585 89 -45.4307 90 -43.2946 91 -45.4307 92 -43.2946 93 -45.4239 94 -43.1682 95 -45.4239 96 -43.1682 E-fermi : -2.5142 XC(G=0): -4.4431 alpha+bet : -3.1374 Fermi energy: -2.5142458158 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8481 2.00000 2 -27.8364 2.00000 3 -26.6159 2.00000 4 -26.5737 2.00000 5 -26.4355 2.00000 6 -26.4012 2.00000 7 -25.8203 2.00000 8 -25.8147 2.00000 9 -25.1844 2.00000 10 -25.1358 2.00000 11 -25.0592 2.00000 12 -25.0495 2.00000 13 -24.9099 2.00000 14 -24.8958 2.00000 15 -24.4832 2.00000 16 -24.4698 2.00000 17 -23.8952 2.00000 18 -23.8448 2.00000 19 -23.7308 2.00000 20 -23.7142 2.00000 21 -23.4977 2.00000 22 -23.3757 2.00000 23 -22.9444 2.00000 24 -22.8529 2.00000 25 -22.8520 2.00000 26 -22.8051 2.00000 27 -22.4955 2.00000 28 -22.4822 2.00000 29 -21.9813 2.00000 30 -21.9661 2.00000 31 -21.6270 2.00000 32 -21.5378 2.00000 33 -21.3816 2.00000 34 -21.3006 2.00000 35 -20.9581 2.00000 36 -20.8487 2.00000 37 -20.8120 2.00000 38 -20.7951 2.00000 39 -20.6814 2.00000 40 -20.6536 2.00000 41 -14.5507 2.00000 42 -14.4911 2.00000 43 -14.2758 2.00000 44 -14.2403 2.00000 45 -14.0936 2.00000 46 -13.8249 2.00000 47 -13.7433 2.00000 48 -13.7063 2.00000 49 -13.0964 2.00000 50 -13.0095 2.00000 51 -13.0044 2.00000 52 -12.7401 2.00000 53 -12.6515 2.00000 54 -12.6192 2.00000 55 -11.9433 2.00000 56 -11.8012 2.00000 57 -11.6160 2.00000 58 -11.5083 2.00000 59 -11.3735 2.00000 60 -11.2419 2.00000 61 -11.2131 2.00000 62 -11.1774 2.00000 63 -11.1237 2.00000 64 -11.1089 2.00000 65 -11.0610 2.00000 66 -10.9228 2.00000 67 -10.8085 2.00000 68 -10.7232 2.00000 69 -10.7137 2.00000 70 -10.6524 2.00000 71 -10.5099 2.00000 72 -10.3985 2.00000 73 -10.2947 2.00000 74 -10.1594 2.00000 75 -10.0428 2.00000 76 -10.0038 2.00000 77 -9.9941 2.00000 78 -9.8180 2.00000 79 -9.8110 2.00000 80 -9.7973 2.00000 81 -9.6249 2.00000 82 -9.5955 2.00000 83 -9.3650 2.00000 84 -9.3369 2.00000 85 -9.2631 2.00000 86 -9.0629 2.00000 87 -9.0270 2.00000 88 -8.9942 2.00000 89 -8.6471 2.00000 90 -8.5835 2.00000 91 -8.5585 2.00000 92 -8.4138 2.00000 93 -8.2745 2.00000 94 -8.2138 2.00000 95 -8.1734 2.00000 96 -8.1464 2.00000 97 -8.1274 2.00000 98 -7.9263 2.00000 99 -7.9155 2.00000 100 -7.8814 2.00000 101 -7.8025 2.00000 102 -7.7794 2.00000 103 -7.7085 2.00000 104 -7.6794 2.00000 105 -7.5963 2.00000 106 -7.5917 2.00000 107 -7.5400 2.00000 108 -7.5011 2.00000 109 -7.5006 2.00000 110 -7.4374 2.00000 111 -7.3372 2.00000 112 -7.3062 2.00000 113 -7.2053 2.00000 114 -7.1182 2.00000 115 -7.0482 2.00000 116 -6.9643 2.00000 117 -6.9206 2.00000 118 -6.8855 2.00000 119 -6.8107 2.00000 120 -6.7227 2.00000 121 -6.6975 2.00000 122 -6.5965 2.00000 123 -6.4452 2.00000 124 -6.2331 2.00000 125 -6.2184 2.00000 126 -6.0825 2.00000 127 -5.6755 2.00000 128 -5.6557 2.00000 129 -5.4568 2.00000 130 -5.4113 2.00000 131 -5.3260 2.00000 132 -5.3063 2.00000 133 -5.2873 2.00000 134 -5.2817 2.00000 135 -5.1949 2.00000 136 -5.1929 2.00000 137 -5.0346 2.00000 138 -4.8855 2.00000 139 -4.8477 2.00000 140 -4.7897 2.00000 141 -4.6745 2.00000 142 -4.6495 2.00000 143 -4.5041 2.00000 144 -4.4550 2.00000 145 -4.3485 2.00000 146 -4.3294 2.00000 147 -4.3126 2.00000 148 -4.2932 2.00000 149 -4.1561 2.00000 150 -4.0662 2.00000 151 -3.8623 2.00000 152 -3.7226 2.00000 153 -3.4945 2.00000 154 -3.4892 2.00000 155 -2.9239 2.00000 156 -2.7572 2.00000 157 -2.7040 2.00000 158 -2.5982 1.98249 159 -2.5730 1.90355 160 -2.5288 1.31897 161 -2.5243 1.22494 162 -1.6662 0.00000 163 -1.4259 0.00000 164 -0.3610 0.00000 165 -0.1109 0.00000 166 0.5123 0.00000 167 0.6277 0.00000 168 0.7523 0.00000 169 1.1241 0.00000 170 1.3590 0.00000 171 1.3595 0.00000 172 1.6943 0.00000 173 1.7469 0.00000 174 2.1452 0.00000 175 2.2318 0.00000 176 2.3436 0.00000 177 2.4034 0.00000 178 2.5302 0.00000 179 2.9247 0.00000 180 2.9716 0.00000 181 3.1077 0.00000 182 3.1745 0.00000 183 3.1947 0.00000 184 3.3479 0.00000 185 3.4830 0.00000 186 3.5101 0.00000 187 3.5534 0.00000 188 3.7147 0.00000 189 3.7562 0.00000 190 3.7607 0.00000 191 3.8410 0.00000 192 3.8734 0.00000 193 3.9611 0.00000 194 3.9906 0.00000 195 4.0814 0.00000 196 4.0945 0.00000 197 4.2580 0.00000 198 4.2680 0.00000 199 4.3553 0.00000 200 4.4096 0.00000 201 4.5107 0.00000 202 4.6235 0.00000 203 4.7221 0.00000 204 4.7762 0.00000 205 4.8836 0.00000 206 4.9667 0.00000 207 4.9730 0.00000 208 5.0802 0.00000 209 5.1330 0.00000 210 5.1811 0.00000 211 5.2830 0.00000 212 5.2889 0.00000 213 5.3400 0.00000 214 5.3620 0.00000 215 5.3728 0.00000 216 5.4253 0.00000 217 5.5927 0.00000 218 5.6320 0.00000 219 5.7067 0.00000 220 5.7234 0.00000 221 5.7491 0.00000 222 5.7559 0.00000 223 5.8530 0.00000 224 5.8844 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8437 2.00000 2 -27.8378 2.00000 3 -26.6050 2.00000 4 -26.5839 2.00000 5 -26.4267 2.00000 6 -26.4096 2.00000 7 -25.8201 2.00000 8 -25.8173 2.00000 9 -25.1626 2.00000 10 -25.1367 2.00000 11 -25.0567 2.00000 12 -25.0518 2.00000 13 -24.9251 2.00000 14 -24.9174 2.00000 15 -24.4986 2.00000 16 -24.4940 2.00000 17 -23.8900 2.00000 18 -23.8722 2.00000 19 -23.6787 2.00000 20 -23.6768 2.00000 21 -23.4641 2.00000 22 -23.3942 2.00000 23 -22.9904 2.00000 24 -22.9424 2.00000 25 -22.7793 2.00000 26 -22.7531 2.00000 27 -22.4950 2.00000 28 -22.4883 2.00000 29 -21.9810 2.00000 30 -21.9733 2.00000 31 -21.5908 2.00000 32 -21.5408 2.00000 33 -21.3821 2.00000 34 -21.3508 2.00000 35 -20.9335 2.00000 36 -20.8880 2.00000 37 -20.7882 2.00000 38 -20.7759 2.00000 39 -20.6776 2.00000 40 -20.6624 2.00000 41 -14.5397 2.00000 42 -14.5114 2.00000 43 -14.2469 2.00000 44 -14.2285 2.00000 45 -14.0971 2.00000 46 -13.9868 2.00000 47 -13.7522 2.00000 48 -13.7352 2.00000 49 -13.1480 2.00000 50 -13.0581 2.00000 51 -12.9119 2.00000 52 -12.8545 2.00000 53 -12.5558 2.00000 54 -12.4337 2.00000 55 -11.8852 2.00000 56 -11.8122 2.00000 57 -11.6292 2.00000 58 -11.6274 2.00000 59 -11.3088 2.00000 60 -11.2303 2.00000 61 -11.2253 2.00000 62 -11.1601 2.00000 63 -11.0540 2.00000 64 -11.0085 2.00000 65 -10.9472 2.00000 66 -10.8981 2.00000 67 -10.8144 2.00000 68 -10.7669 2.00000 69 -10.7658 2.00000 70 -10.7090 2.00000 71 -10.4788 2.00000 72 -10.4640 2.00000 73 -10.2828 2.00000 74 -10.2553 2.00000 75 -10.0799 2.00000 76 -10.0722 2.00000 77 -9.8826 2.00000 78 -9.8579 2.00000 79 -9.7940 2.00000 80 -9.6916 2.00000 81 -9.6656 2.00000 82 -9.5287 2.00000 83 -9.3334 2.00000 84 -9.2760 2.00000 85 -9.2576 2.00000 86 -9.1112 2.00000 87 -9.0583 2.00000 88 -9.0358 2.00000 89 -8.6381 2.00000 90 -8.5879 2.00000 91 -8.5631 2.00000 92 -8.4543 2.00000 93 -8.2400 2.00000 94 -8.2302 2.00000 95 -8.1968 2.00000 96 -8.1633 2.00000 97 -8.1166 2.00000 98 -8.0250 2.00000 99 -7.9878 2.00000 100 -7.9251 2.00000 101 -7.8332 2.00000 102 -7.7586 2.00000 103 -7.6676 2.00000 104 -7.6479 2.00000 105 -7.6220 2.00000 106 -7.6215 2.00000 107 -7.5076 2.00000 108 -7.4861 2.00000 109 -7.4347 2.00000 110 -7.3834 2.00000 111 -7.3828 2.00000 112 -7.2701 2.00000 113 -7.1630 2.00000 114 -7.1083 2.00000 115 -7.0277 2.00000 116 -6.9781 2.00000 117 -6.9769 2.00000 118 -6.8913 2.00000 119 -6.8050 2.00000 120 -6.7675 2.00000 121 -6.7281 2.00000 122 -6.6762 2.00000 123 -6.3451 2.00000 124 -6.2688 2.00000 125 -6.1470 2.00000 126 -6.0661 2.00000 127 -5.7382 2.00000 128 -5.7220 2.00000 129 -5.4719 2.00000 130 -5.4017 2.00000 131 -5.3653 2.00000 132 -5.3201 2.00000 133 -5.2865 2.00000 134 -5.2717 2.00000 135 -5.1587 2.00000 136 -5.1355 2.00000 137 -5.0112 2.00000 138 -4.9703 2.00000 139 -4.8254 2.00000 140 -4.8000 2.00000 141 -4.7065 2.00000 142 -4.6786 2.00000 143 -4.4864 2.00000 144 -4.4636 2.00000 145 -4.3765 2.00000 146 -4.3762 2.00000 147 -4.3025 2.00000 148 -4.2954 2.00000 149 -4.1574 2.00000 150 -4.1146 2.00000 151 -3.7573 2.00000 152 -3.7084 2.00000 153 -3.5020 2.00000 154 -3.4956 2.00000 155 -2.7440 2.00000 156 -2.7169 2.00000 157 -2.5861 1.95782 158 -2.5742 1.91010 159 -2.5516 1.70958 160 -2.5353 1.44927 161 -2.5328 1.40080 162 -1.7267 0.00000 163 -1.2525 0.00000 164 -0.6341 0.00000 165 -0.4858 0.00000 166 -0.0526 0.00000 167 0.3729 0.00000 168 1.0253 0.00000 169 1.3650 0.00000 170 1.5787 0.00000 171 1.7526 0.00000 172 1.8739 0.00000 173 2.2223 0.00000 174 2.2991 0.00000 175 2.4059 0.00000 176 2.4407 0.00000 177 2.6462 0.00000 178 2.6943 0.00000 179 2.8148 0.00000 180 2.8893 0.00000 181 3.0354 0.00000 182 3.1035 0.00000 183 3.3021 0.00000 184 3.3816 0.00000 185 3.4318 0.00000 186 3.4405 0.00000 187 3.4900 0.00000 188 3.5123 0.00000 189 3.6218 0.00000 190 3.7057 0.00000 191 3.8193 0.00000 192 3.9886 0.00000 193 3.9965 0.00000 194 4.0423 0.00000 195 4.1271 0.00000 196 4.1293 0.00000 197 4.2904 0.00000 198 4.3091 0.00000 199 4.3402 0.00000 200 4.4164 0.00000 201 4.4954 0.00000 202 4.5550 0.00000 203 4.5850 0.00000 204 4.6250 0.00000 205 4.6744 0.00000 206 4.7414 0.00000 207 4.9047 0.00000 208 4.9256 0.00000 209 5.1088 0.00000 210 5.1681 0.00000 211 5.2364 0.00000 212 5.2496 0.00000 213 5.3041 0.00000 214 5.3620 0.00000 215 5.4677 0.00000 216 5.4758 0.00000 217 5.5550 0.00000 218 5.5781 0.00000 219 5.5972 0.00000 220 5.6645 0.00000 221 5.7296 0.00000 222 5.7769 0.00000 223 5.8060 0.00000 224 5.8682 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8423 2.00000 2 -27.8423 2.00000 3 -26.5967 2.00000 4 -26.5967 2.00000 5 -26.4165 2.00000 6 -26.4165 2.00000 7 -25.8176 2.00000 8 -25.8176 2.00000 9 -25.1599 2.00000 10 -25.1599 2.00000 11 -25.0544 2.00000 12 -25.0544 2.00000 13 -24.9028 2.00000 14 -24.9028 2.00000 15 -24.4766 2.00000 16 -24.4766 2.00000 17 -23.8734 2.00000 18 -23.8734 2.00000 19 -23.7214 2.00000 20 -23.7214 2.00000 21 -23.4388 2.00000 22 -23.4388 2.00000 23 -22.8875 2.00000 24 -22.8875 2.00000 25 -22.8361 2.00000 26 -22.8361 2.00000 27 -22.4879 2.00000 28 -22.4878 2.00000 29 -21.9744 2.00000 30 -21.9744 2.00000 31 -21.5822 2.00000 32 -21.5819 2.00000 33 -21.3482 2.00000 34 -21.3481 2.00000 35 -20.8956 2.00000 36 -20.8953 2.00000 37 -20.8035 2.00000 38 -20.8033 2.00000 39 -20.6683 2.00000 40 -20.6681 2.00000 41 -14.5240 2.00000 42 -14.5240 2.00000 43 -14.2582 2.00000 44 -14.2582 2.00000 45 -13.9670 2.00000 46 -13.9670 2.00000 47 -13.7283 2.00000 48 -13.7283 2.00000 49 -13.0724 2.00000 50 -13.0724 2.00000 51 -12.8432 2.00000 52 -12.8432 2.00000 53 -12.6321 2.00000 54 -12.6321 2.00000 55 -11.8753 2.00000 56 -11.8753 2.00000 57 -11.4717 2.00000 58 -11.4717 2.00000 59 -11.4082 2.00000 60 -11.4081 2.00000 61 -11.2197 2.00000 62 -11.2197 2.00000 63 -11.1247 2.00000 64 -11.1247 2.00000 65 -10.9632 2.00000 66 -10.9632 2.00000 67 -10.7433 2.00000 68 -10.7433 2.00000 69 -10.6981 2.00000 70 -10.6981 2.00000 71 -10.4160 2.00000 72 -10.4160 2.00000 73 -10.3128 2.00000 74 -10.3127 2.00000 75 -9.9892 2.00000 76 -9.9892 2.00000 77 -9.9051 2.00000 78 -9.9051 2.00000 79 -9.7389 2.00000 80 -9.7389 2.00000 81 -9.6120 2.00000 82 -9.6118 2.00000 83 -9.3192 2.00000 84 -9.3192 2.00000 85 -9.2762 2.00000 86 -9.2762 2.00000 87 -9.0400 2.00000 88 -9.0400 2.00000 89 -8.5865 2.00000 90 -8.5865 2.00000 91 -8.4952 2.00000 92 -8.4952 2.00000 93 -8.2135 2.00000 94 -8.2135 2.00000 95 -8.0534 2.00000 96 -8.0533 2.00000 97 -7.9668 2.00000 98 -7.9667 2.00000 99 -7.8914 2.00000 100 -7.8914 2.00000 101 -7.8351 2.00000 102 -7.8350 2.00000 103 -7.7497 2.00000 104 -7.7497 2.00000 105 -7.6421 2.00000 106 -7.6420 2.00000 107 -7.5563 2.00000 108 -7.5563 2.00000 109 -7.4572 2.00000 110 -7.4572 2.00000 111 -7.3497 2.00000 112 -7.3497 2.00000 113 -7.1315 2.00000 114 -7.1315 2.00000 115 -7.0454 2.00000 116 -7.0454 2.00000 117 -6.8643 2.00000 118 -6.8643 2.00000 119 -6.7740 2.00000 120 -6.7740 2.00000 121 -6.6546 2.00000 122 -6.6546 2.00000 123 -6.2735 2.00000 124 -6.2733 2.00000 125 -6.1897 2.00000 126 -6.1896 2.00000 127 -5.6647 2.00000 128 -5.6647 2.00000 129 -5.4052 2.00000 130 -5.4052 2.00000 131 -5.3205 2.00000 132 -5.3204 2.00000 133 -5.2848 2.00000 134 -5.2848 2.00000 135 -5.2451 2.00000 136 -5.2451 2.00000 137 -4.9254 2.00000 138 -4.9253 2.00000 139 -4.8255 2.00000 140 -4.8254 2.00000 141 -4.6581 2.00000 142 -4.6581 2.00000 143 -4.4638 2.00000 144 -4.4638 2.00000 145 -4.3434 2.00000 146 -4.3433 2.00000 147 -4.3128 2.00000 148 -4.3127 2.00000 149 -4.1379 2.00000 150 -4.1379 2.00000 151 -3.7733 2.00000 152 -3.7732 2.00000 153 -3.4923 2.00000 154 -3.4922 2.00000 155 -2.7290 2.00000 156 -2.7289 2.00000 157 -2.5842 1.95222 158 -2.5841 1.95172 159 -2.5331 1.40656 160 -2.5331 1.40548 161 -2.5296 1.33687 162 -2.5294 1.33160 163 -0.4791 0.00000 164 -0.4791 0.00000 165 0.0695 0.00000 166 0.0695 0.00000 167 0.5682 0.00000 168 0.5682 0.00000 169 1.1457 0.00000 170 1.1458 0.00000 171 1.4638 0.00000 172 1.4638 0.00000 173 2.1249 0.00000 174 2.1249 0.00000 175 2.3042 0.00000 176 2.3043 0.00000 177 2.7957 0.00000 178 2.7957 0.00000 179 2.8856 0.00000 180 2.8856 0.00000 181 3.0266 0.00000 182 3.0266 0.00000 183 3.1857 0.00000 184 3.1857 0.00000 185 3.4622 0.00000 186 3.4624 0.00000 187 3.5893 0.00000 188 3.5893 0.00000 189 3.7038 0.00000 190 3.7040 0.00000 191 3.8736 0.00000 192 3.8736 0.00000 193 4.0688 0.00000 194 4.0689 0.00000 195 4.1993 0.00000 196 4.1994 0.00000 197 4.3068 0.00000 198 4.3069 0.00000 199 4.3866 0.00000 200 4.3866 0.00000 201 4.5353 0.00000 202 4.5357 0.00000 203 4.7268 0.00000 204 4.7269 0.00000 205 4.8505 0.00000 206 4.8506 0.00000 207 4.9709 0.00000 208 4.9710 0.00000 209 5.1141 0.00000 210 5.1142 0.00000 211 5.2610 0.00000 212 5.2610 0.00000 213 5.2909 0.00000 214 5.2911 0.00000 215 5.4272 0.00000 216 5.4274 0.00000 217 5.4569 0.00000 218 5.4570 0.00000 219 5.6290 0.00000 220 5.6291 0.00000 221 5.7334 0.00000 222 5.7334 0.00000 223 5.8389 0.00000 224 5.8389 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8421 2.00000 2 -27.8394 2.00000 3 -26.6077 2.00000 4 -26.5791 2.00000 5 -26.4371 2.00000 6 -26.4015 2.00000 7 -25.8199 2.00000 8 -25.8178 2.00000 9 -25.1610 2.00000 10 -25.1370 2.00000 11 -25.0545 2.00000 12 -25.0540 2.00000 13 -24.9241 2.00000 14 -24.9184 2.00000 15 -24.4986 2.00000 16 -24.4948 2.00000 17 -23.8941 2.00000 18 -23.8669 2.00000 19 -23.6904 2.00000 20 -23.6709 2.00000 21 -23.4502 2.00000 22 -23.4027 2.00000 23 -22.9793 2.00000 24 -22.9564 2.00000 25 -22.7743 2.00000 26 -22.7571 2.00000 27 -22.4933 2.00000 28 -22.4889 2.00000 29 -21.9790 2.00000 30 -21.9770 2.00000 31 -21.5767 2.00000 32 -21.5489 2.00000 33 -21.4061 2.00000 34 -21.3272 2.00000 35 -20.9521 2.00000 36 -20.8734 2.00000 37 -20.7846 2.00000 38 -20.7795 2.00000 39 -20.6798 2.00000 40 -20.6600 2.00000 41 -14.5383 2.00000 42 -14.5152 2.00000 43 -14.2768 2.00000 44 -14.2114 2.00000 45 -14.0884 2.00000 46 -13.9624 2.00000 47 -13.7671 2.00000 48 -13.7303 2.00000 49 -13.1448 2.00000 50 -13.0648 2.00000 51 -12.9766 2.00000 52 -12.8247 2.00000 53 -12.5445 2.00000 54 -12.3874 2.00000 55 -11.8490 2.00000 56 -11.8445 2.00000 57 -11.5863 2.00000 58 -11.5083 2.00000 59 -11.4455 2.00000 60 -11.3703 2.00000 61 -11.2542 2.00000 62 -11.2380 2.00000 63 -11.0580 2.00000 64 -11.0363 2.00000 65 -10.9073 2.00000 66 -10.8524 2.00000 67 -10.8403 2.00000 68 -10.7548 2.00000 69 -10.6479 2.00000 70 -10.6472 2.00000 71 -10.5300 2.00000 72 -10.3870 2.00000 73 -10.2948 2.00000 74 -10.2416 2.00000 75 -10.0802 2.00000 76 -10.0259 2.00000 77 -9.9509 2.00000 78 -9.8760 2.00000 79 -9.7627 2.00000 80 -9.6431 2.00000 81 -9.6048 2.00000 82 -9.5483 2.00000 83 -9.3546 2.00000 84 -9.3471 2.00000 85 -9.3116 2.00000 86 -9.2166 2.00000 87 -9.1187 2.00000 88 -8.9318 2.00000 89 -8.6321 2.00000 90 -8.6238 2.00000 91 -8.5901 2.00000 92 -8.4351 2.00000 93 -8.2741 2.00000 94 -8.1975 2.00000 95 -8.1106 2.00000 96 -8.0723 2.00000 97 -8.0095 2.00000 98 -7.9971 2.00000 99 -7.9573 2.00000 100 -7.9492 2.00000 101 -7.8296 2.00000 102 -7.7728 2.00000 103 -7.7578 2.00000 104 -7.7143 2.00000 105 -7.6700 2.00000 106 -7.5912 2.00000 107 -7.5537 2.00000 108 -7.5255 2.00000 109 -7.4442 2.00000 110 -7.3664 2.00000 111 -7.3142 2.00000 112 -7.2564 2.00000 113 -7.1574 2.00000 114 -7.1522 2.00000 115 -7.0399 2.00000 116 -7.0239 2.00000 117 -6.9264 2.00000 118 -6.8668 2.00000 119 -6.8600 2.00000 120 -6.7535 2.00000 121 -6.7332 2.00000 122 -6.6665 2.00000 123 -6.3021 2.00000 124 -6.2445 2.00000 125 -6.1485 2.00000 126 -6.1215 2.00000 127 -5.7318 2.00000 128 -5.7152 2.00000 129 -5.4271 2.00000 130 -5.4106 2.00000 131 -5.3545 2.00000 132 -5.3391 2.00000 133 -5.3233 2.00000 134 -5.2589 2.00000 135 -5.1702 2.00000 136 -5.1227 2.00000 137 -5.0085 2.00000 138 -4.9686 2.00000 139 -4.8410 2.00000 140 -4.8042 2.00000 141 -4.6843 2.00000 142 -4.6679 2.00000 143 -4.4889 2.00000 144 -4.4881 2.00000 145 -4.3996 2.00000 146 -4.3547 2.00000 147 -4.3004 2.00000 148 -4.2791 2.00000 149 -4.2412 2.00000 150 -4.0152 2.00000 151 -3.8056 2.00000 152 -3.6909 2.00000 153 -3.5209 2.00000 154 -3.4732 2.00000 155 -2.7467 2.00000 156 -2.7177 2.00000 157 -2.5839 1.95133 158 -2.5722 1.89869 159 -2.5360 1.46075 160 -2.5305 1.35445 161 -2.2388 0.00000 162 -2.1766 0.00000 163 -1.2197 0.00000 164 -0.9537 0.00000 165 -0.0642 0.00000 166 0.1435 0.00000 167 0.7124 0.00000 168 0.9182 0.00000 169 1.4313 0.00000 170 1.5438 0.00000 171 1.6595 0.00000 172 1.7485 0.00000 173 1.8360 0.00000 174 1.9555 0.00000 175 2.3534 0.00000 176 2.4166 0.00000 177 2.5264 0.00000 178 2.7058 0.00000 179 2.7412 0.00000 180 2.8532 0.00000 181 3.1783 0.00000 182 3.2118 0.00000 183 3.2374 0.00000 184 3.3446 0.00000 185 3.5056 0.00000 186 3.5100 0.00000 187 3.6017 0.00000 188 3.6377 0.00000 189 3.7299 0.00000 190 3.8247 0.00000 191 3.8619 0.00000 192 3.9461 0.00000 193 3.9842 0.00000 194 4.0404 0.00000 195 4.1647 0.00000 196 4.2174 0.00000 197 4.3765 0.00000 198 4.4366 0.00000 199 4.4549 0.00000 200 4.4653 0.00000 201 4.5399 0.00000 202 4.5923 0.00000 203 4.6545 0.00000 204 4.7051 0.00000 205 4.7674 0.00000 206 4.7750 0.00000 207 4.8771 0.00000 208 4.9389 0.00000 209 5.0036 0.00000 210 5.0445 0.00000 211 5.0817 0.00000 212 5.1524 0.00000 213 5.3527 0.00000 214 5.3937 0.00000 215 5.4185 0.00000 216 5.4545 0.00000 217 5.5058 0.00000 218 5.5650 0.00000 219 5.6190 0.00000 220 5.6689 0.00000 221 5.7023 0.00000 222 5.7505 0.00000 223 5.8334 0.00000 224 5.8931 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.004 0.000 0.000 0.009 0.000 9.673 30.910 0.000 0.017 0.001 0.000 0.032 0.002 0.000 0.000 6.941 0.001 -0.000 10.368 0.001 -0.001 0.004 0.017 0.001 6.940 0.001 0.001 10.367 0.001 0.000 0.001 -0.000 0.001 6.940 -0.001 0.001 10.366 0.000 0.000 10.368 0.001 -0.001 14.575 0.002 -0.001 0.009 0.032 0.001 10.367 0.001 0.002 14.573 0.001 0.000 0.002 -0.001 0.001 10.366 -0.001 0.001 14.572 -0.000 -0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.009 0.000 0.000 0.010 0.000 0.000 -0.000 -0.000 -0.000 0.010 -0.000 0.000 0.012 -0.001 0.000 0.001 0.000 0.000 0.009 0.000 0.000 0.010 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 total augmentation occupancy for first ion, spin component: 1 0.912 -0.046 -0.001 -0.009 -0.001 0.000 0.002 0.000 0.006 0.006 0.001 0.003 0.007 -0.046 0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.105 0.002 0.003 -0.012 -0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.002 -0.009 -0.000 0.002 0.110 0.001 -0.000 -0.012 -0.000 -0.000 -0.001 -0.000 0.001 -0.002 -0.001 -0.000 0.003 0.001 0.113 -0.000 -0.000 -0.012 -0.001 -0.000 0.001 -0.003 -0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 -0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.006 -0.000 -0.001 -0.000 -0.001 0.000 0.000 0.000 0.018 0.007 0.003 0.011 0.012 0.006 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.007 0.013 0.004 0.005 0.015 0.001 0.000 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012 0.003 -0.000 -0.000 0.001 -0.003 0.000 -0.000 0.000 0.011 0.005 -0.013 0.047 0.000 0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1289720 Edisp (eV): -4.96327 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77338.32850 77469.71249-83689.63659 -323.87903 1133.56756 393.05762 Hartree 82265.09893 82565.56920-76467.77716 -171.86905 516.52975 197.32549 E(xc) -1468.00581 -1469.69727 -1470.22821 -0.98884 3.49255 0.87596 Local ************************155881.30284 456.55658 -1486.81648 -536.02993 n-local -845.21132 -844.22662 -848.31497 0.73747 5.57977 1.65972 augment 207.51910 213.58545 214.64949 2.57729 -10.74901 -3.66313 Kinetic 6069.03290 6154.93353 6172.76240 36.74970 -160.36151 -53.16885 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81637 -6.97892 -6.23898 0.03255 0.14832 -0.01703 ------------------------------------------------------------------------------------- Total -1.16779 1.25971 -0.74253 -0.08333 1.39094 0.03984 in kB -1.00803 1.08739 -0.64095 -0.07193 1.20067 0.03439 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.207E+00 -.102E+01 0.136E+03 0.136E+00 0.100E+01 -.137E+03 0.204E-01 0.248E-01 0.298E+00 0.172E-03 -.215E-02 -.591E-02 -.206E+00 -.103E+01 0.136E+03 0.136E+00 0.100E+01 -.137E+03 0.204E-01 0.248E-01 0.298E+00 -.319E-03 0.187E-02 -.505E-02 -.119E+01 0.148E+01 -.287E+03 0.657E+00 -.131E+01 0.286E+03 0.460E+00 -.386E-01 0.299E+00 -.175E-03 -.951E-04 -.467E-02 -.119E+01 0.148E+01 -.287E+03 0.657E+00 -.131E+01 0.286E+03 0.460E+00 -.386E-01 0.299E+00 -.178E-03 -.216E-04 -.460E-02 -.257E+01 -.109E+02 -.268E+03 0.214E+01 0.116E+02 0.266E+03 0.375E+00 -.760E+00 0.485E+00 0.198E-04 -.243E-03 -.175E-01 0.389E+01 0.875E+01 0.991E+03 -.432E+01 -.905E+01 -.995E+03 0.249E-01 0.595E+00 0.199E+01 -.166E-02 -.509E-02 0.647E-02 -.257E+01 -.109E+02 -.268E+03 0.214E+01 0.116E+02 0.266E+03 0.375E+00 -.760E+00 0.485E+00 0.189E-03 0.375E-03 -.159E-01 0.389E+01 0.874E+01 0.992E+03 -.432E+01 -.905E+01 -.995E+03 0.249E-01 0.595E+00 0.199E+01 -.507E-02 0.898E-02 -.324E-01 -.154E+03 0.136E+03 -.364E+03 0.183E+03 -.164E+03 0.371E+03 -.289E+02 0.281E+02 -.634E+01 -.219E-03 0.712E-04 -.157E-01 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.326E+02 -.301E+02 0.144E+02 0.128E-01 -.193E-01 -.552E-02 -.154E+03 0.136E+03 -.364E+03 0.183E+03 -.164E+03 0.371E+03 -.289E+02 0.281E+02 -.634E+01 -.197E-03 0.531E-03 -.170E-01 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.326E+02 -.301E+02 0.144E+02 -.611E-02 0.105E-01 -.241E-02 0.162E+01 -.158E+03 -.659E+03 -.203E+01 0.188E+03 0.689E+03 0.394E+00 -.295E+02 -.290E+02 0.158E-03 -.929E-03 -.167E-01 -.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.130E+04 -.131E+01 0.344E+02 0.374E+02 0.969E-03 -.134E-01 -.103E-02 0.162E+01 -.158E+03 -.659E+03 -.203E+01 0.188E+03 0.689E+03 0.394E+00 -.295E+02 -.290E+02 0.221E-03 -.131E-03 -.162E-01 -.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.130E+04 -.131E+01 0.344E+02 0.374E+02 -.247E-02 0.226E-01 0.119E-01 -.619E+02 -.112E+03 0.246E+03 0.710E+02 0.129E+03 -.285E+03 -.918E+01 -.172E+02 0.397E+02 -.291E-04 -.123E-02 -.172E-01 0.668E+02 0.116E+03 0.548E+03 -.764E+02 -.133E+03 -.513E+03 0.956E+01 0.170E+02 -.345E+02 -.193E-02 -.931E-02 -.978E-03 -.619E+02 -.112E+03 0.246E+03 0.710E+02 0.129E+03 -.285E+03 -.918E+01 -.172E+02 0.397E+02 0.336E-03 0.162E-02 -.149E-01 0.668E+02 0.116E+03 0.548E+03 -.764E+02 -.133E+03 -.513E+03 0.956E+01 0.170E+02 -.345E+02 0.360E-02 0.160E-01 -.379E-01 0.209E+03 0.971E+02 -.231E+03 -.246E+03 -.117E+03 0.227E+03 0.374E+02 0.198E+02 0.397E+01 -.668E-04 0.133E-03 -.173E-01 -.270E+03 -.101E+03 0.998E+03 0.311E+03 0.120E+03 -.100E+04 -.410E+02 -.188E+02 0.293E+01 0.574E-02 0.501E-02 -.238E-02 0.209E+03 0.971E+02 -.231E+03 -.246E+03 -.117E+03 0.227E+03 0.374E+02 0.198E+02 0.397E+01 0.167E-03 -.473E-04 -.153E-01 -.270E+03 -.101E+03 0.998E+03 0.311E+03 0.120E+03 -.100E+04 -.410E+02 -.188E+02 0.293E+01 -.190E-01 -.108E-01 -.132E-01 -.246E+02 -.347E+02 0.211E+03 0.132E+02 0.414E+02 -.246E+03 0.115E+02 -.668E+01 0.352E+02 -.365E-03 -.287E-02 -.149E-01 0.257E+02 0.375E+02 0.605E+03 -.147E+02 -.439E+02 -.575E+03 -.109E+02 0.649E+01 -.303E+02 0.582E-02 -.125E-01 -.195E-01 -.246E+02 -.347E+02 0.211E+03 0.132E+02 0.414E+02 -.246E+03 0.115E+02 -.668E+01 0.352E+02 0.435E-03 0.265E-02 -.161E-01 0.257E+02 0.375E+02 0.605E+03 -.147E+02 -.439E+02 -.575E+03 -.109E+02 0.649E+01 -.303E+02 -.406E-02 0.102E-01 -.132E-01 -.327E+02 0.432E+02 0.361E+02 0.650E+02 -.562E+02 -.466E+02 -.324E+02 0.130E+02 0.110E+02 -.323E-03 0.182E-02 -.154E-01 0.390E+02 -.567E+02 0.782E+03 -.711E+02 0.704E+02 -.776E+03 0.321E+02 -.137E+02 -.611E+01 0.352E-02 0.147E-01 -.129E-01 -.327E+02 0.432E+02 0.361E+02 0.650E+02 -.562E+02 -.466E+02 -.324E+02 0.130E+02 0.110E+02 0.339E-03 -.239E-02 -.157E-01 0.390E+02 -.567E+02 0.782E+03 -.711E+02 0.704E+02 -.776E+03 0.321E+02 -.137E+02 -.611E+01 -.402E-02 -.170E-01 -.134E-01 0.506E+02 -.779E+01 0.269E+03 -.668E+02 0.380E+02 -.273E+03 0.163E+02 -.301E+02 0.478E+01 -.103E-03 -.725E-03 -.209E-01 -.556E+02 0.687E+01 0.555E+03 0.721E+02 -.370E+02 -.554E+03 -.165E+02 0.301E+02 0.474E+00 0.216E-02 -.270E-02 -.888E-02 0.506E+02 -.779E+01 0.269E+03 -.668E+02 0.380E+02 -.273E+03 0.163E+02 -.301E+02 0.478E+01 -.541E-03 0.593E-03 -.104E-01 -.556E+02 0.686E+01 0.555E+03 0.721E+02 -.370E+02 -.554E+03 -.165E+02 0.301E+02 0.474E+00 -.309E-02 0.244E-02 -.209E-01 -.123E+02 0.613E+01 -.789E+03 0.228E+01 -.975E+01 0.821E+03 0.995E+01 0.368E+01 -.312E+02 0.284E-03 0.173E-06 -.157E-01 -.295E+02 0.602E+01 -.968E+03 0.185E+02 -.262E+01 0.932E+03 0.113E+02 -.345E+01 0.363E+02 0.630E-03 0.129E-02 -.141E-01 -.123E+02 0.613E+01 -.789E+03 0.228E+01 -.975E+01 0.821E+03 0.995E+01 0.368E+01 -.312E+02 0.287E-03 0.452E-03 -.157E-01 -.295E+02 0.602E+01 -.968E+03 0.185E+02 -.262E+01 0.932E+03 0.113E+02 -.345E+01 0.363E+02 0.630E-03 0.129E-02 -.139E-01 -.737E+01 0.141E+01 -.731E+03 0.382E+02 -.148E+02 0.727E+03 -.307E+02 0.135E+02 0.466E+01 -.289E-03 -.366E-03 -.157E-01 0.586E+01 -.188E+00 -.102E+04 0.260E+02 0.132E+02 0.102E+04 -.320E+02 -.126E+02 -.231E+00 -.554E-03 0.921E-03 -.120E-01 -.737E+01 0.141E+01 -.731E+03 0.382E+02 -.148E+02 0.727E+03 -.307E+02 0.135E+02 0.466E+01 -.259E-03 -.826E-03 -.157E-01 0.586E+01 -.188E+00 -.102E+04 0.260E+02 0.132E+02 0.102E+04 -.320E+02 -.126E+02 -.231E+00 -.548E-03 0.929E-03 -.122E-01 -.209E+01 -.238E+02 -.106E+04 0.310E+01 0.226E+02 0.103E+04 -.813E+00 0.128E+01 0.358E+02 -.269E-03 -.140E-02 -.946E-02 -.704E+01 0.148E+02 -.545E+03 0.831E+01 -.137E+02 0.577E+03 -.126E+01 -.106E+01 -.310E+02 -.251E-03 -.311E-04 -.161E-01 -.209E+01 -.238E+02 -.106E+04 0.310E+01 0.226E+02 0.103E+04 -.813E+00 0.128E+01 0.358E+02 -.270E-03 -.149E-02 -.946E-02 -.704E+01 0.148E+02 -.545E+03 0.831E+01 -.137E+02 0.577E+03 -.126E+01 -.106E+01 -.310E+02 -.204E-03 -.117E-03 -.170E-01 0.154E+01 -.301E+02 -.486E+02 -.339E+01 0.343E+02 0.547E+02 0.197E+01 -.430E+01 -.634E+01 -.906E-05 -.284E-03 -.264E-02 0.370E+00 0.306E+02 0.184E+03 0.145E+01 -.350E+02 -.191E+03 -.190E+01 0.426E+01 0.643E+01 0.268E-02 -.356E-02 -.475E-02 0.154E+01 -.301E+02 -.486E+02 -.339E+01 0.343E+02 0.547E+02 0.197E+01 -.430E+01 -.634E+01 0.449E-04 0.179E-03 -.292E-02 0.375E+00 0.306E+02 0.184E+03 0.145E+01 -.350E+02 -.191E+03 -.190E+01 0.426E+01 0.643E+01 -.142E-02 0.224E-02 -.121E-02 -.469E+02 0.228E+02 0.125E+02 0.528E+02 -.275E+02 -.111E+02 -.589E+01 0.481E+01 -.148E+01 -.742E-04 -.416E-03 -.271E-02 0.462E+02 -.214E+02 0.123E+03 -.521E+02 0.262E+02 -.124E+03 0.587E+01 -.477E+01 0.159E+01 0.442E-03 -.201E-02 -.176E-02 -.469E+02 0.228E+02 0.125E+02 0.528E+02 -.275E+02 -.111E+02 -.589E+01 0.481E+01 -.148E+01 0.733E-04 0.427E-03 -.267E-02 0.462E+02 -.214E+02 0.123E+03 -.521E+02 0.262E+02 -.124E+03 0.587E+01 -.477E+01 0.159E+01 -.450E-03 0.229E-02 -.364E-02 0.446E+02 0.277E+02 0.197E+02 -.512E+02 -.316E+02 -.206E+02 0.664E+01 0.394E+01 0.775E+00 -.417E-04 0.326E-03 -.263E-02 -.422E+02 -.284E+02 0.116E+03 0.489E+02 0.325E+02 -.116E+03 -.664E+01 -.393E+01 -.659E+00 0.109E-02 0.249E-02 -.345E-02 0.446E+02 0.277E+02 0.197E+02 -.512E+02 -.316E+02 -.206E+02 0.664E+01 0.394E+01 0.775E+00 0.525E-04 -.352E-03 -.282E-02 -.422E+02 -.284E+02 0.116E+03 0.489E+02 0.325E+02 -.116E+03 -.664E+01 -.393E+01 -.659E+00 -.813E-03 -.216E-02 -.140E-02 0.176E+02 -.381E+02 -.460E+02 -.190E+02 0.447E+02 0.500E+02 0.139E+01 -.662E+01 -.417E+01 -.253E-04 0.166E-03 -.288E-02 -.182E+02 0.358E+02 0.180E+03 0.196E+02 -.424E+02 -.185E+03 -.140E+01 0.658E+01 0.425E+01 0.890E-03 0.321E-02 -.123E-02 0.176E+02 -.381E+02 -.460E+02 -.190E+02 0.447E+02 0.500E+02 0.139E+01 -.662E+01 -.417E+01 0.426E-04 -.294E-03 -.265E-02 -.182E+02 0.358E+02 0.180E+03 0.196E+02 -.424E+02 -.185E+03 -.140E+01 0.658E+01 0.425E+01 -.151E-02 -.439E-02 -.268E-02 -.253E+02 0.215E+02 -.228E+02 0.299E+02 -.234E+02 0.285E+02 -.477E+01 0.199E+01 -.611E+01 -.456E-04 -.192E-04 -.323E-02 0.223E+02 -.212E+02 0.160E+03 -.270E+02 0.232E+02 -.167E+03 0.473E+01 -.198E+01 0.619E+01 0.805E-03 -.252E-03 -.624E-03 -.253E+02 0.215E+02 -.228E+02 0.299E+02 -.234E+02 0.285E+02 -.477E+01 0.199E+01 -.611E+01 -.197E-04 0.134E-04 -.218E-02 0.223E+02 -.212E+02 0.160E+03 -.270E+02 0.232E+02 -.167E+03 0.473E+01 -.198E+01 0.619E+01 -.161E-02 0.249E-03 -.478E-02 0.155E+02 0.533E+02 0.973E+02 -.168E+02 -.597E+02 -.103E+03 0.127E+01 0.617E+01 0.514E+01 0.652E-04 0.331E-03 -.424E-02 -.157E+02 -.534E+02 0.385E+02 0.170E+02 0.596E+02 -.339E+02 -.128E+01 -.620E+01 -.507E+01 0.202E-03 0.830E-04 -.198E-02 0.155E+02 0.533E+02 0.973E+02 -.168E+02 -.597E+02 -.103E+03 0.127E+01 0.617E+01 0.514E+01 -.200E-03 -.496E-03 -.172E-02 -.157E+02 -.534E+02 0.385E+02 0.170E+02 0.596E+02 -.339E+02 -.128E+01 -.620E+01 -.507E+01 -.200E-03 -.124E-03 -.334E-02 0.251E+02 -.322E+02 -.597E+02 -.279E+02 0.371E+02 0.539E+02 0.281E+01 -.475E+01 0.539E+01 -.968E-05 0.769E-04 -.280E-02 0.272E+02 0.522E+02 -.232E+03 -.301E+02 -.567E+02 0.238E+03 0.286E+01 0.475E+01 -.532E+01 -.287E-03 -.161E-03 -.974E-03 0.251E+02 -.322E+02 -.597E+02 -.279E+02 0.371E+02 0.539E+02 0.281E+01 -.475E+01 0.539E+01 -.875E-05 0.180E-03 -.284E-02 0.272E+02 0.522E+02 -.232E+03 -.301E+02 -.567E+02 0.238E+03 0.286E+01 0.475E+01 -.532E+01 -.286E-03 -.168E-03 -.958E-03 -.478E+02 0.214E+02 -.953E+02 0.541E+02 -.247E+02 0.920E+02 -.603E+01 0.319E+01 0.306E+01 0.139E-03 -.862E-04 -.273E-02 -.698E+02 -.354E+02 -.204E+03 0.758E+02 0.385E+02 0.207E+03 -.609E+01 -.324E+01 -.302E+01 0.445E-03 0.282E-03 -.148E-02 -.478E+02 0.214E+02 -.953E+02 0.541E+02 -.247E+02 0.920E+02 -.603E+01 0.319E+01 0.306E+01 0.143E-03 0.917E-05 -.271E-02 -.698E+02 -.354E+02 -.204E+03 0.758E+02 0.385E+02 0.207E+03 -.609E+01 -.324E+01 -.302E+01 0.446E-03 0.286E-03 -.145E-02 0.489E+02 0.141E+02 -.827E+02 -.555E+02 -.170E+02 0.785E+02 0.626E+01 0.271E+01 0.386E+01 -.613E-04 -.422E-04 -.269E-02 0.691E+02 -.295E+02 -.213E+03 -.751E+02 0.320E+02 0.216E+03 0.625E+01 -.273E+01 -.382E+01 -.456E-04 0.100E-03 -.134E-02 0.489E+02 0.141E+02 -.827E+02 -.555E+02 -.170E+02 0.785E+02 0.626E+01 0.271E+01 0.386E+01 -.582E-04 -.142E-03 -.269E-02 0.691E+02 -.295E+02 -.213E+03 -.751E+02 0.320E+02 0.216E+03 0.625E+01 -.273E+01 -.382E+01 -.445E-04 0.976E-04 -.137E-02 0.164E+02 -.547E+02 -.163E+03 -.181E+02 0.616E+02 0.166E+03 0.174E+01 -.695E+01 -.345E+01 0.336E-04 -.144E-03 -.270E-02 0.122E+02 0.563E+02 -.134E+03 -.140E+02 -.636E+02 0.130E+03 0.170E+01 0.692E+01 0.353E+01 0.394E-05 0.991E-04 -.217E-02 0.164E+02 -.547E+02 -.163E+03 -.181E+02 0.616E+02 0.166E+03 0.174E+01 -.695E+01 -.345E+01 0.366E-04 -.191E-03 -.266E-02 0.122E+02 0.563E+02 -.134E+03 -.140E+02 -.636E+02 0.130E+03 0.170E+01 0.692E+01 0.353E+01 0.569E-05 0.120E-03 -.221E-02 0.700E+02 -.115E+02 -.224E+03 -.765E+02 0.125E+02 0.229E+03 0.669E+01 -.979E+00 -.418E+01 -.445E-03 -.185E-03 0.563E-04 0.414E+02 0.756E+01 -.308E+02 -.482E+02 -.858E+01 0.263E+02 0.671E+01 0.992E+00 0.428E+01 -.654E-04 -.191E-05 -.271E-02 0.700E+02 -.115E+02 -.224E+03 -.765E+02 0.125E+02 0.229E+03 0.669E+01 -.979E+00 -.418E+01 -.443E-03 -.194E-03 0.557E-04 0.414E+02 0.756E+01 -.308E+02 -.482E+02 -.858E+01 0.263E+02 0.671E+01 0.992E+00 0.428E+01 -.490E-04 -.637E-05 -.289E-02 -.683E+02 -.728E+01 -.227E+03 0.745E+02 0.779E+01 0.232E+03 -.649E+01 -.484E+00 -.452E+01 0.581E-03 0.331E-04 0.213E-03 -.404E+02 0.527E+01 -.306E+02 0.469E+02 -.577E+01 0.257E+02 -.644E+01 0.482E+00 0.457E+01 0.404E-04 -.137E-04 -.296E-02 -.683E+02 -.728E+01 -.227E+03 0.745E+02 0.779E+01 0.232E+03 -.649E+01 -.484E+00 -.452E+01 0.581E-03 0.416E-04 0.214E-03 -.404E+02 0.527E+01 -.306E+02 0.469E+02 -.577E+01 0.257E+02 -.644E+01 0.482E+00 0.457E+01 0.368E-04 -.758E-06 -.275E-02 ----------------------------------------------------------------------------------------------- 0.663E+02 -.746E+01 -.123E+03 -.405E-12 0.100E-12 0.161E-11 -.663E+02 0.747E+01 0.124E+03 -.135E-01 -.260E-02 -.719E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.049924 -0.000943 -1.013150 3.60523 4.95029 15.29500 -0.049924 -0.000943 -1.013150 6.76878 8.91053 21.27450 -0.083459 0.129891 -1.114191 3.16354 3.96024 21.27450 -0.083459 0.129891 -1.114191 3.21976 8.12708 18.24119 -0.057367 -0.082514 -1.783755 3.99071 1.77351 12.34881 -0.410581 0.307416 -1.192161 6.82500 3.17678 18.24119 -0.057367 -0.082514 -1.783755 0.38547 6.72381 12.34881 -0.410581 0.307416 -1.192161 0.68005 2.16771 18.54004 0.111625 -0.074230 0.558880 6.53042 7.73288 12.04996 0.475104 -0.303186 0.203771 4.28528 7.11801 18.54004 0.111625 -0.074230 0.558880 2.92519 2.78258 12.04996 0.475104 -0.303186 0.203771 3.17987 9.14719 19.31135 -0.016256 0.515447 0.950540 4.03060 0.75340 11.27865 0.010028 0.365991 0.392460 6.78510 4.19690 19.31135 -0.016256 0.515447 0.950540 0.42537 5.70369 11.27865 0.010028 0.365991 0.392460 3.53700 8.77326 16.92067 -0.076528 -0.254072 0.966705 3.67347 1.12733 13.66933 0.005307 -0.281383 0.960764 7.14224 3.82296 16.92067 -0.076528 -0.254072 0.966705 0.06823 6.07763 13.66933 0.005307 -0.281383 0.960764 1.89539 7.44548 18.12294 0.061293 0.098282 0.545914 5.31508 2.45511 12.46706 -0.025626 0.028332 0.261764 5.50062 2.49518 18.12294 0.061293 0.098282 0.545914 1.70985 7.40541 12.46706 -0.025626 0.028332 0.261764 1.58847 0.70781 16.38946 0.071314 -0.002319 0.381151 5.62200 9.19278 14.20054 0.046933 0.075228 0.507433 5.19370 5.65810 16.38946 0.071314 -0.002319 0.381151 2.01677 4.24249 14.20054 0.046933 0.075228 0.507433 2.37590 5.00233 16.95806 -0.046071 -0.042167 0.463488 4.83457 4.89826 13.63194 -0.065792 -0.051041 0.485922 5.98113 0.05203 16.95806 -0.046071 -0.042167 0.463488 1.22934 9.84856 13.63194 -0.065792 -0.051041 0.485922 0.40072 7.92713 15.79183 0.114717 0.127198 0.652391 6.80975 1.97346 14.79817 0.010691 -0.034363 0.601374 4.00595 2.97683 15.79183 0.114717 0.127198 0.652391 3.20452 6.92376 14.79817 0.010691 -0.034363 0.601374 1.05854 0.31322 20.53549 -0.130045 0.050157 0.484145 1.05854 7.60726 22.01351 0.339460 -0.030650 0.598216 4.66378 5.26351 20.53549 -0.130045 0.050157 0.484145 4.66378 2.65696 22.01351 0.339460 -0.030650 0.598216 1.77318 5.28445 20.52403 0.158277 0.059315 0.506166 1.77318 2.63602 22.02497 -0.208381 0.362898 0.618697 5.37842 0.33415 20.52403 0.158277 0.059315 0.506166 5.37842 7.58632 22.02497 -0.208381 0.362898 0.618697 3.18250 5.10815 22.97910 0.201853 0.107857 0.213764 3.18250 2.81232 19.56990 0.009625 0.059999 0.486125 6.78774 0.15786 22.97910 0.201853 0.107857 0.213764 6.78774 7.76261 19.56990 0.009625 0.059999 0.486125 1.35905 1.22616 17.19492 0.094549 -0.087586 -0.226756 5.85142 8.67443 13.39508 -0.036021 -0.167806 -0.368080 4.96429 6.17645 17.19492 0.094549 -0.087586 -0.226756 2.24618 3.72414 13.39508 -0.036021 -0.167806 -0.368080 2.33469 0.09726 16.61138 -0.100923 0.121748 -0.164968 4.87578 9.80333 13.97862 -0.048326 0.055701 -0.174775 5.93992 5.04756 16.61138 -0.100923 0.121748 -0.164968 1.27055 4.85303 13.97862 -0.048326 0.055701 -0.174775 1.51617 4.51888 16.87672 0.082124 0.046112 -0.179579 5.69430 5.38171 13.71328 0.060464 0.087978 -0.214286 5.12141 9.46917 16.87672 0.082124 0.046112 -0.179579 2.08906 0.43142 13.71328 0.060464 0.087978 -0.214286 2.18513 5.81929 17.47167 -0.022812 -0.068401 -0.185354 5.02534 4.08130 13.11833 0.010235 -0.049050 -0.217994 5.79037 0.86900 17.47167 -0.022812 -0.068401 -0.185354 1.42010 9.03159 13.11833 0.010235 -0.049050 -0.217994 0.98930 7.66266 16.53308 -0.143004 0.022257 -0.407919 6.22117 2.23793 14.05692 -0.023493 0.015494 -0.408290 4.59454 2.71236 16.53308 -0.143004 0.022257 -0.407919 2.61593 7.18823 14.05692 -0.023493 0.015494 -0.408290 0.26598 7.16896 15.18459 -0.024381 -0.248499 -0.448851 6.94449 2.73163 15.40541 -0.012218 -0.101744 -0.369283 3.87121 2.21866 15.18459 -0.024381 -0.248499 -0.448851 3.33926 7.68193 15.40541 -0.012218 -0.101744 -0.369283 0.70634 0.92153 19.83272 -0.072942 0.165492 -0.318448 0.70634 6.99895 22.71628 -0.036903 0.207158 -0.130963 4.31157 5.87182 19.83272 -0.072942 0.165492 -0.318448 4.31157 2.04865 22.71628 -0.036903 0.207158 -0.130963 1.85955 9.79249 20.11583 0.258955 -0.134828 -0.290238 1.85955 8.02858 22.43317 -0.189501 -0.129321 -0.187808 5.46478 4.84219 20.11583 0.258955 -0.134828 -0.290238 5.46478 3.07828 22.43317 -0.189501 -0.129321 -0.187808 0.97219 4.95434 20.04907 -0.258057 -0.125391 -0.325004 0.97219 2.96614 22.49993 0.275737 -0.198593 -0.208151 4.57742 0.00404 20.04907 -0.258057 -0.125391 -0.325004 4.57742 7.91643 22.49993 0.275737 -0.198593 -0.208151 1.53959 6.13840 20.95581 0.048381 -0.147239 -0.303166 1.53959 1.78207 21.59319 -0.140861 -0.371520 -0.369348 5.14483 1.18810 20.95581 0.048381 -0.147239 -0.303166 5.14483 6.73237 21.59319 -0.140861 -0.371520 -0.369348 2.36713 5.22876 23.51604 0.148315 -0.012409 0.192381 2.36713 2.69171 19.03296 -0.147920 -0.017557 -0.199290 5.97237 0.27847 23.51604 0.148315 -0.012409 0.192381 5.97237 7.64200 19.03296 -0.147920 -0.017557 -0.199290 0.37130 0.21622 23.56161 -0.340861 0.010025 0.018274 0.37130 7.70425 18.98739 0.173265 -0.003158 -0.248520 3.97654 5.16651 23.56161 -0.340861 0.010025 0.018274 3.97654 2.75396 18.98739 0.173265 -0.003158 -0.248520 ----------------------------------------------------------------------------------- total drift: -0.002353 0.000174 -0.000569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.1233650318 eV energy without entropy= -500.0501018373 energy(sigma->0) = -500.08673343 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1430853E+01 (-0.2754258E+02) number of electron 320.0000009 magnetization augmentation part 24.5325170 magnetization free energy = -0.493729236127E+03 energy without entropy= -0.493708397666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3300549E+01 (-0.1399367E+01) number of electron 320.0000009 magnetization augmentation part 23.6867502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6878 0.6878 free energy = -0.497029785298E+03 energy without entropy= -0.497024310749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4852236E+00 (-0.6932515E+00) number of electron 320.0000009 magnetization augmentation part 24.6810837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7778 1.2092 0.3464 free energy = -0.496544561719E+03 energy without entropy= -0.496544561719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1049565E+01 (-0.1087093E+00) number of electron 320.0000009 magnetization augmentation part 24.5611518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 0.4229 0.9044 1.7020 free energy = -0.495494996392E+03 energy without entropy= -0.495494996392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1270472E+01 (-0.9368067E-01) number of electron 320.0000009 magnetization augmentation part 24.3813339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 1.6880 0.8903 0.4286 0.1574 free energy = -0.494224524362E+03 energy without entropy= -0.494181506354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3072635E-01 (-0.2749220E-01) number of electron 320.0000009 magnetization augmentation part 24.3814256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 1.7430 0.9745 0.4161 0.3302 0.3302 free energy = -0.494193798015E+03 energy without entropy= -0.494141760573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6543065E-02 (-0.1004432E-02) number of electron 320.0000009 magnetization augmentation part 24.2062251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6785 1.7389 0.9752 0.4214 0.3693 0.3693 0.1971 free energy = -0.494200341080E+03 energy without entropy= -0.494125134627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1168158E-01 (-0.1374457E-02) number of electron 320.0000009 magnetization augmentation part 24.2754251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 1.7453 0.9762 0.4167 0.4332 0.4332 0.3538 0.0485 free energy = -0.494188659503E+03 energy without entropy= -0.494115691932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.7784021E-02 (-0.2534622E-02) number of electron 320.0000009 magnetization augmentation part 24.2407517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5510 1.7454 0.9762 0.4167 0.4333 0.4333 0.3541 0.0484 0.0002 free energy = -0.494196443524E+03 energy without entropy= -0.494124620899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2341664E-02 (-0.1601815E-02) number of electron 320.0000009 magnetization augmentation part 24.2386954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5281 1.7426 0.9762 0.4164 0.4343 0.4343 0.3161 0.3161 0.0582 0.0582 free energy = -0.494194101860E+03 energy without entropy= -0.494120085741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4602848E-02 (-0.5724269E-03) number of electron 320.0000009 magnetization augmentation part 24.2459284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 1.8928 1.2712 1.2712 1.4283 0.8744 0.7675 0.3969 0.2395 0.0901 0.0526 free energy = -0.494189499013E+03 energy without entropy= -0.494116709087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8727304E-01 (-0.9053217E-01) number of electron 320.0000009 magnetization augmentation part 24.4413871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.2013 1.4881 1.0887 1.0887 0.7871 0.7871 0.4838 0.3963 0.2339 0.0901 0.0526 free energy = -0.494276772051E+03 energy without entropy= -0.494256426334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1327205E-02 (-0.1204285E-01) number of electron 320.0000009 magnetization augmentation part 24.4439560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7379 2.2195 1.0455 1.0455 1.3659 0.8290 0.8290 0.5153 0.3939 0.2340 0.2340 0.0901 0.0526 free energy = -0.494278099256E+03 energy without entropy= -0.494258087626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2449738E-01 (-0.1579793E-02) number of electron 320.0000009 magnetization augmentation part 24.4464220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7314 2.2397 1.0142 1.0142 1.1274 0.8774 0.8774 0.6704 0.6704 0.3976 0.2566 0.2205 0.0901 0.0526 free energy = -0.494253601874E+03 energy without entropy= -0.494230326377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2904449E-01 (-0.1101943E-02) number of electron 320.0000009 magnetization augmentation part 24.4397048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8092 2.1971 1.2600 1.2600 1.1216 1.0561 1.0561 0.8820 0.8820 0.6107 0.3967 0.2460 0.2180 0.0901 0.0526 free energy = -0.494224557380E+03 energy without entropy= -0.494196103005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1638926E-01 (-0.7781525E-03) number of electron 320.0000009 magnetization augmentation part 24.4361773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 2.3641 1.3745 1.3745 1.2464 1.0964 1.0964 0.9430 0.9430 0.6306 0.6306 0.3969 0.2468 0.2176 0.0901 0.0526 free energy = -0.494208168120E+03 energy without entropy= -0.494176249391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3121956E-01 (-0.4095249E-03) number of electron 320.0000009 magnetization augmentation part 24.3196384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8034 2.3692 1.3866 1.3866 1.1506 1.1506 1.2160 0.9191 0.9191 0.6375 0.6375 0.3967 0.2469 0.2177 0.0901 0.0526 0.0771 free energy = -0.494176948564E+03 energy without entropy= -0.494114705078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5567540E-03 (-0.1274895E-03) number of electron 320.0000009 magnetization augmentation part 24.3232428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 2.3600 1.3830 1.3830 1.1432 1.1432 1.2149 0.9227 0.9227 0.6376 0.6376 0.3968 0.2468 0.2176 0.0901 0.0526 0.1058 0.1058 free energy = -0.494176391810E+03 energy without entropy= -0.494114354635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2779667E-03 (-0.9114866E-05) number of electron 320.0000009 magnetization augmentation part 24.3286440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8316 2.5278 1.3082 1.3082 1.1147 1.1147 1.3369 1.0303 1.0303 0.7702 0.7702 0.5731 0.5731 0.5059 0.3988 0.2463 0.2175 0.0901 0.0526 free energy = -0.494176113843E+03 energy without entropy= -0.494114857562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3191925E-02 (-0.1502241E-03) number of electron 320.0000009 magnetization augmentation part 24.2707638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 2.4605 1.3550 1.3550 1.3863 1.3863 1.3015 1.0243 1.0243 0.8357 0.8357 0.6410 0.6410 0.3965 0.3223 0.3223 0.2465 0.2175 0.0901 0.0526 free energy = -0.494172921918E+03 energy without entropy= -0.494107676735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9487262E-02 (-0.1596336E-02) number of electron 320.0000009 magnetization augmentation part 24.3199258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 2.4313 1.3599 1.3599 1.4186 1.4186 1.3707 1.0843 0.8432 0.8432 0.7342 0.7342 0.7260 0.7260 0.3972 0.4068 0.4068 0.2464 0.2175 0.0901 0.0526 free energy = -0.494163434656E+03 energy without entropy= -0.494101323226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1314273E-02 (-0.1598916E-03) number of electron 320.0000009 magnetization augmentation part 24.2972533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 2.4499 1.6213 1.6213 1.3938 1.3938 1.4695 0.9803 0.9803 1.0261 0.8078 0.8078 0.6824 0.6824 0.3964 0.4369 0.3935 0.3935 0.2464 0.2175 0.0901 0.0526 free energy = -0.494162120383E+03 energy without entropy= -0.494097269742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2165770E-02 (-0.1217596E-03) number of electron 320.0000009 magnetization augmentation part 24.2896560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 2.4582 1.7516 1.7516 1.3950 1.3950 1.4784 0.9993 0.9993 1.0017 0.8380 0.8380 0.6667 0.6667 0.5071 0.5071 0.3973 0.3586 0.3586 0.2464 0.2175 0.0901 0.0526 free energy = -0.494159954613E+03 energy without entropy= -0.494093766289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2921804E-02 (-0.1378562E-03) number of electron 320.0000009 magnetization augmentation part 24.2971888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 2.4579 2.1380 2.1380 1.3802 1.3802 1.5265 1.1585 1.1585 0.9987 0.8701 0.8701 0.6644 0.6644 0.6577 0.6577 0.3821 0.3821 0.3966 0.4050 0.2464 0.2175 0.0901 0.0526 free energy = -0.494157032810E+03 energy without entropy= -0.494090081859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2320333E-02 (-0.2343178E-03) number of electron 320.0000009 magnetization augmentation part 24.3164587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 2.8042 2.8042 2.4009 1.3830 1.3830 1.3311 1.3311 1.4135 0.9521 0.9521 1.0504 0.7456 0.7456 0.7242 0.7242 0.5252 0.3971 0.4762 0.3791 0.3791 0.2464 0.2175 0.0901 0.0526 free energy = -0.494154712476E+03 energy without entropy= -0.494087894374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7425187E-03 (-0.6955195E-03) number of electron 320.0000009 magnetization augmentation part 24.3255139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 2.7535 2.7535 2.4587 1.3840 1.3840 1.3484 1.3484 1.1906 1.1906 1.0461 1.0461 0.7599 0.7599 0.6916 0.6916 0.5952 0.5952 0.3798 0.3798 0.3971 0.4271 0.2464 0.2175 0.0901 0.0526 free energy = -0.494153969957E+03 energy without entropy= -0.494085111414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1985242E-03 (-0.5353620E-04) number of electron 320.0000009 magnetization augmentation part 24.3182401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 2.6255 2.6255 2.5139 1.3881 1.3881 1.3825 1.3825 1.4005 1.4005 0.8674 0.8674 0.9325 0.9325 0.7012 0.7012 0.6674 0.6674 0.3971 0.4546 0.4546 0.3790 0.3790 0.2464 0.2175 0.0901 0.0526 free energy = -0.494153771433E+03 energy without entropy= -0.494084367258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2932264E-03 (-0.1243945E-04) number of electron 320.0000009 magnetization augmentation part 24.3255551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 2.7794 2.7794 2.6950 1.3865 1.3865 1.6155 1.6155 1.2448 1.2448 1.0359 1.0359 0.9345 0.9345 0.8550 0.6965 0.6965 0.6417 0.6417 0.5719 0.3971 0.4499 0.3794 0.3794 0.2464 0.2175 0.0901 0.0526 free energy = -0.494154064660E+03 energy without entropy= -0.494085672624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2987375E-03 (-0.3532100E-04) number of electron 320.0000009 magnetization augmentation part 24.3178844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 2.8114 2.8114 2.8832 1.3861 1.3861 1.2482 1.2482 1.5763 1.4183 1.0250 1.0250 1.1351 1.1351 0.7199 0.7199 0.6348 0.6348 0.6323 0.6323 0.6063 0.3794 0.3794 0.3971 0.4450 0.2464 0.2175 0.0901 0.0526 free energy = -0.494153765922E+03 energy without entropy= -0.494084675823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2046610E-05 (-0.3387243E-04) number of electron 320.0000009 magnetization augmentation part 24.3174156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 2.7530 2.7530 2.9334 1.3862 1.3862 1.7183 1.5493 1.2497 1.2497 1.0916 1.0916 0.9020 0.9020 0.7248 0.7248 0.7325 0.7325 0.7243 0.5988 0.5403 0.5403 0.3793 0.3793 0.3971 0.4471 0.0901 0.0526 0.2464 0.2175 free energy = -0.494153763875E+03 energy without entropy= -0.494084771422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4740724E-04 (-0.1533130E-04) number of electron 320.0000009 magnetization augmentation part 24.3161779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 2.7242 2.7242 2.9754 2.0145 1.3860 1.3860 1.2655 1.2655 1.4052 1.2801 1.2801 0.8527 0.8527 0.7443 0.7443 0.7918 0.7918 0.7033 0.7033 0.6737 0.5699 0.5699 0.3794 0.3794 0.3971 0.4427 0.0901 0.0526 0.2464 0.2175 free energy = -0.494153716468E+03 energy without entropy= -0.494083934638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1908184E-04 (-0.4574923E-05) number of electron 320.0000009 magnetization augmentation part 24.3115921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 3.0674 2.7408 2.7408 2.2733 1.3860 1.3860 1.4620 1.4620 1.2388 1.2388 1.1893 1.0471 0.9106 0.9106 0.8550 0.8550 0.7606 0.7606 0.6843 0.6843 0.5709 0.5709 0.5746 0.0901 0.0526 0.3794 0.3794 0.3971 0.4469 0.2175 0.2464 free energy = -0.494153697386E+03 energy without entropy= -0.494082994250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2229837E-05 (-0.1758035E-05) number of electron 320.0000009 magnetization augmentation part 24.3115921 magnetization free energy = -0.494153699616E+03 energy without entropy= -0.494083083795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1223 2 -41.1223 3 -44.4587 4 -44.4587 5 -99.4579 6 -96.3151 7 -99.4579 8 -96.3149 9 -78.9898 10 -76.3768 11 -78.9898 12 -76.3783 13 -78.5444 14 -76.2390 15 -78.5444 16 -76.2387 17 -79.6986 18 -76.0448 19 -79.6986 20 -76.0453 21 -79.1281 22 -76.3458 23 -79.1281 24 -76.3457 25 -78.2601 26 -76.7257 27 -78.2601 28 -76.7259 29 -78.3254 30 -76.5119 31 -78.3254 32 -76.5120 33 -77.6778 34 -77.4139 35 -77.6778 36 -77.4138 37 -80.2361 38 -82.0522 39 -80.2361 40 -82.0522 41 -80.0574 42 -81.0763 43 -80.0574 44 -81.0763 45 -81.8614 46 -79.7482 47 -81.8614 48 -79.7482 49 -42.3298 50 -39.7343 51 -42.3298 52 -39.7346 53 -42.1889 54 -39.9222 55 -42.1889 56 -39.9225 57 -42.0186 58 -39.7456 59 -42.0186 60 -39.7454 61 -42.3162 62 -39.8304 63 -42.3162 64 -39.8302 65 -42.2501 66 -40.2737 67 -42.2500 68 -40.2737 69 -40.4236 70 -41.8016 71 -40.4233 72 -41.8016 73 -43.1057 74 -45.7333 75 -43.1057 76 -45.7333 77 -42.7598 78 -45.8596 79 -42.7598 80 -45.8596 81 -42.6986 82 -45.4667 83 -42.6986 84 -45.4667 85 -44.1414 86 -43.7468 87 -44.1414 88 -43.7468 89 -45.4284 90 -42.8777 91 -45.4284 92 -42.8777 93 -45.7654 94 -42.8038 95 -45.7654 96 -42.8038 E-fermi : -2.4096 XC(G=0): -4.4431 alpha+bet : -3.1374 Fermi energy: -2.4095684477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1635 2.00000 2 -28.1552 2.00000 3 -26.8424 2.00000 4 -26.8232 2.00000 5 -26.5119 2.00000 6 -26.4977 2.00000 7 -25.6948 2.00000 8 -25.6918 2.00000 9 -24.9946 2.00000 10 -24.9876 2.00000 11 -24.7691 2.00000 12 -24.7350 2.00000 13 -24.5911 2.00000 14 -24.5863 2.00000 15 -24.5522 2.00000 16 -24.4641 2.00000 17 -24.1330 2.00000 18 -24.1184 2.00000 19 -23.5656 2.00000 20 -23.5175 2.00000 21 -23.1966 2.00000 22 -23.1295 2.00000 23 -23.0369 2.00000 24 -23.0023 2.00000 25 -22.5594 2.00000 26 -22.5408 2.00000 27 -22.3680 2.00000 28 -22.3659 2.00000 29 -22.0609 2.00000 30 -22.0560 2.00000 31 -21.3725 2.00000 32 -21.3105 2.00000 33 -21.1624 2.00000 34 -21.1384 2.00000 35 -21.1056 2.00000 36 -21.0923 2.00000 37 -20.7041 2.00000 38 -20.6996 2.00000 39 -19.9214 2.00000 40 -19.8656 2.00000 41 -14.7239 2.00000 42 -14.6818 2.00000 43 -14.5458 2.00000 44 -14.5215 2.00000 45 -13.9214 2.00000 46 -13.6880 2.00000 47 -13.5918 2.00000 48 -13.5619 2.00000 49 -12.7593 2.00000 50 -12.7124 2.00000 51 -12.6101 2.00000 52 -12.4371 2.00000 53 -12.2216 2.00000 54 -12.2125 2.00000 55 -11.8836 2.00000 56 -11.8326 2.00000 57 -11.6384 2.00000 58 -11.6226 2.00000 59 -11.4024 2.00000 60 -11.3879 2.00000 61 -11.2242 2.00000 62 -11.1597 2.00000 63 -11.0783 2.00000 64 -10.9664 2.00000 65 -10.9436 2.00000 66 -10.8558 2.00000 67 -10.7301 2.00000 68 -10.6571 2.00000 69 -10.6162 2.00000 70 -10.4745 2.00000 71 -10.3818 2.00000 72 -10.2218 2.00000 73 -10.1715 2.00000 74 -10.1241 2.00000 75 -9.9868 2.00000 76 -9.8894 2.00000 77 -9.8625 2.00000 78 -9.7127 2.00000 79 -9.6746 2.00000 80 -9.4938 2.00000 81 -9.4521 2.00000 82 -9.3334 2.00000 83 -9.2699 2.00000 84 -9.2088 2.00000 85 -9.0682 2.00000 86 -9.0014 2.00000 87 -8.9556 2.00000 88 -8.7780 2.00000 89 -8.5885 2.00000 90 -8.5209 2.00000 91 -8.4780 2.00000 92 -8.4407 2.00000 93 -8.3505 2.00000 94 -8.0918 2.00000 95 -8.0597 2.00000 96 -8.0086 2.00000 97 -7.9985 2.00000 98 -7.8526 2.00000 99 -7.8200 2.00000 100 -7.7541 2.00000 101 -7.6833 2.00000 102 -7.6575 2.00000 103 -7.6396 2.00000 104 -7.5491 2.00000 105 -7.5277 2.00000 106 -7.4193 2.00000 107 -7.4184 2.00000 108 -7.3739 2.00000 109 -7.1858 2.00000 110 -7.1755 2.00000 111 -7.1203 2.00000 112 -7.1088 2.00000 113 -7.0667 2.00000 114 -7.0368 2.00000 115 -6.8825 2.00000 116 -6.8674 2.00000 117 -6.8269 2.00000 118 -6.8078 2.00000 119 -6.7826 2.00000 120 -6.7042 2.00000 121 -6.6354 2.00000 122 -6.5852 2.00000 123 -6.3755 2.00000 124 -6.2872 2.00000 125 -6.2665 2.00000 126 -6.1165 2.00000 127 -5.5887 2.00000 128 -5.5839 2.00000 129 -5.4455 2.00000 130 -5.4387 2.00000 131 -5.3863 2.00000 132 -5.3148 2.00000 133 -5.2331 2.00000 134 -5.2121 2.00000 135 -5.1612 2.00000 136 -5.1426 2.00000 137 -4.8748 2.00000 138 -4.6834 2.00000 139 -4.6759 2.00000 140 -4.6324 2.00000 141 -4.5767 2.00000 142 -4.5353 2.00000 143 -4.3876 2.00000 144 -4.3521 2.00000 145 -4.2678 2.00000 146 -4.2076 2.00000 147 -4.1169 2.00000 148 -4.1088 2.00000 149 -4.0511 2.00000 150 -4.0293 2.00000 151 -3.7917 2.00000 152 -3.6836 2.00000 153 -3.4027 2.00000 154 -3.3992 2.00000 155 -2.7988 2.00000 156 -2.5371 1.99969 157 -2.5112 1.99594 158 -2.4967 1.98629 159 -2.4718 1.92170 160 -2.4330 1.49290 161 -2.4193 1.21679 162 -1.5261 0.00000 163 -1.2502 0.00000 164 -0.2687 0.00000 165 0.0470 0.00000 166 0.6541 0.00000 167 0.6865 0.00000 168 0.7993 0.00000 169 1.3133 0.00000 170 1.3930 0.00000 171 1.4668 0.00000 172 1.7473 0.00000 173 1.8026 0.00000 174 2.1642 0.00000 175 2.2931 0.00000 176 2.3230 0.00000 177 2.4607 0.00000 178 2.4979 0.00000 179 2.8504 0.00000 180 2.9441 0.00000 181 3.0738 0.00000 182 3.1440 0.00000 183 3.1849 0.00000 184 3.3639 0.00000 185 3.4630 0.00000 186 3.4816 0.00000 187 3.6539 0.00000 188 3.7176 0.00000 189 3.8140 0.00000 190 3.8192 0.00000 191 3.9259 0.00000 192 4.0141 0.00000 193 4.0498 0.00000 194 4.1439 0.00000 195 4.1706 0.00000 196 4.2367 0.00000 197 4.2652 0.00000 198 4.2928 0.00000 199 4.4094 0.00000 200 4.5444 0.00000 201 4.5639 0.00000 202 4.6357 0.00000 203 4.7258 0.00000 204 4.8548 0.00000 205 4.9267 0.00000 206 5.0120 0.00000 207 5.0171 0.00000 208 5.1272 0.00000 209 5.1282 0.00000 210 5.1325 0.00000 211 5.2872 0.00000 212 5.3151 0.00000 213 5.3778 0.00000 214 5.3986 0.00000 215 5.4756 0.00000 216 5.4966 0.00000 217 5.5617 0.00000 218 5.6559 0.00000 219 5.6651 0.00000 220 5.7159 0.00000 221 5.7282 0.00000 222 5.7729 0.00000 223 5.8759 0.00000 224 5.8983 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1607 2.00000 2 -28.1565 2.00000 3 -26.8369 2.00000 4 -26.8273 2.00000 5 -26.5087 2.00000 6 -26.5016 2.00000 7 -25.6948 2.00000 8 -25.6933 2.00000 9 -24.9927 2.00000 10 -24.9892 2.00000 11 -24.7335 2.00000 12 -24.7103 2.00000 13 -24.6147 2.00000 14 -24.6137 2.00000 15 -24.5315 2.00000 16 -24.4738 2.00000 17 -24.1832 2.00000 18 -24.1826 2.00000 19 -23.5084 2.00000 20 -23.4796 2.00000 21 -23.1911 2.00000 22 -23.1571 2.00000 23 -23.0108 2.00000 24 -22.9910 2.00000 25 -22.5574 2.00000 26 -22.5482 2.00000 27 -22.3672 2.00000 28 -22.3661 2.00000 29 -22.0611 2.00000 30 -22.0586 2.00000 31 -21.3467 2.00000 32 -21.3132 2.00000 33 -21.1684 2.00000 34 -21.1602 2.00000 35 -21.0977 2.00000 36 -21.0924 2.00000 37 -20.7104 2.00000 38 -20.7077 2.00000 39 -19.9005 2.00000 40 -19.8729 2.00000 41 -14.7087 2.00000 42 -14.6868 2.00000 43 -14.5352 2.00000 44 -14.5221 2.00000 45 -13.9523 2.00000 46 -13.8562 2.00000 47 -13.5913 2.00000 48 -13.5774 2.00000 49 -12.7624 2.00000 50 -12.7195 2.00000 51 -12.4849 2.00000 52 -12.4125 2.00000 53 -12.2732 2.00000 54 -12.1342 2.00000 55 -11.8714 2.00000 56 -11.8711 2.00000 57 -11.7085 2.00000 58 -11.6693 2.00000 59 -11.3500 2.00000 60 -11.2895 2.00000 61 -11.1982 2.00000 62 -11.0769 2.00000 63 -10.9657 2.00000 64 -10.9631 2.00000 65 -10.8608 2.00000 66 -10.8258 2.00000 67 -10.7089 2.00000 68 -10.6839 2.00000 69 -10.6404 2.00000 70 -10.5520 2.00000 71 -10.4478 2.00000 72 -10.4101 2.00000 73 -10.1376 2.00000 74 -10.1298 2.00000 75 -9.9457 2.00000 76 -9.8967 2.00000 77 -9.8272 2.00000 78 -9.8186 2.00000 79 -9.5508 2.00000 80 -9.4391 2.00000 81 -9.4219 2.00000 82 -9.3150 2.00000 83 -9.3071 2.00000 84 -9.2829 2.00000 85 -9.0213 2.00000 86 -8.9831 2.00000 87 -8.9697 2.00000 88 -8.8221 2.00000 89 -8.5857 2.00000 90 -8.5133 2.00000 91 -8.5087 2.00000 92 -8.3902 2.00000 93 -8.2530 2.00000 94 -8.0879 2.00000 95 -8.0608 2.00000 96 -8.0528 2.00000 97 -8.0271 2.00000 98 -7.9236 2.00000 99 -7.8224 2.00000 100 -7.7885 2.00000 101 -7.6802 2.00000 102 -7.6719 2.00000 103 -7.6253 2.00000 104 -7.5851 2.00000 105 -7.5602 2.00000 106 -7.4813 2.00000 107 -7.3488 2.00000 108 -7.3320 2.00000 109 -7.1862 2.00000 110 -7.1744 2.00000 111 -7.1455 2.00000 112 -7.1448 2.00000 113 -7.0575 2.00000 114 -7.0346 2.00000 115 -6.9241 2.00000 116 -6.9078 2.00000 117 -6.8194 2.00000 118 -6.7866 2.00000 119 -6.7669 2.00000 120 -6.7372 2.00000 121 -6.6469 2.00000 122 -6.6231 2.00000 123 -6.3255 2.00000 124 -6.2944 2.00000 125 -6.1909 2.00000 126 -6.1062 2.00000 127 -5.5898 2.00000 128 -5.5717 2.00000 129 -5.4714 2.00000 130 -5.4643 2.00000 131 -5.3684 2.00000 132 -5.3508 2.00000 133 -5.2229 2.00000 134 -5.2132 2.00000 135 -5.1502 2.00000 136 -5.1431 2.00000 137 -4.8405 2.00000 138 -4.7667 2.00000 139 -4.6796 2.00000 140 -4.6364 2.00000 141 -4.5807 2.00000 142 -4.5571 2.00000 143 -4.3912 2.00000 144 -4.3555 2.00000 145 -4.2958 2.00000 146 -4.2671 2.00000 147 -4.1715 2.00000 148 -4.1637 2.00000 149 -4.0151 2.00000 150 -4.0084 2.00000 151 -3.6991 2.00000 152 -3.6633 2.00000 153 -3.4112 2.00000 154 -3.4060 2.00000 155 -2.5316 1.99944 156 -2.5168 1.99758 157 -2.4779 1.94657 158 -2.4666 1.89345 159 -2.4425 1.64801 160 -2.4356 1.53859 161 -2.4279 1.39638 162 -1.5843 0.00000 163 -1.1256 0.00000 164 -0.4900 0.00000 165 -0.3487 0.00000 166 0.0895 0.00000 167 0.4495 0.00000 168 1.0988 0.00000 169 1.3851 0.00000 170 1.6540 0.00000 171 1.7875 0.00000 172 1.9738 0.00000 173 2.3368 0.00000 174 2.3368 0.00000 175 2.5023 0.00000 176 2.5665 0.00000 177 2.6339 0.00000 178 2.7751 0.00000 179 2.8851 0.00000 180 2.9013 0.00000 181 3.0583 0.00000 182 3.0702 0.00000 183 3.1674 0.00000 184 3.1714 0.00000 185 3.3619 0.00000 186 3.5284 0.00000 187 3.5488 0.00000 188 3.7209 0.00000 189 3.7413 0.00000 190 3.8279 0.00000 191 3.8373 0.00000 192 3.9080 0.00000 193 4.0080 0.00000 194 4.1244 0.00000 195 4.1632 0.00000 196 4.2152 0.00000 197 4.3145 0.00000 198 4.3825 0.00000 199 4.3884 0.00000 200 4.4894 0.00000 201 4.5648 0.00000 202 4.5708 0.00000 203 4.6555 0.00000 204 4.6986 0.00000 205 4.7762 0.00000 206 4.7921 0.00000 207 4.8879 0.00000 208 4.9376 0.00000 209 5.1237 0.00000 210 5.1577 0.00000 211 5.2922 0.00000 212 5.3030 0.00000 213 5.3499 0.00000 214 5.3860 0.00000 215 5.4751 0.00000 216 5.5145 0.00000 217 5.5494 0.00000 218 5.6124 0.00000 219 5.6722 0.00000 220 5.6738 0.00000 221 5.7405 0.00000 222 5.8023 0.00000 223 5.8281 0.00000 224 5.9138 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1594 2.00000 2 -28.1594 2.00000 3 -26.8330 2.00000 4 -26.8330 2.00000 5 -26.5046 2.00000 6 -26.5046 2.00000 7 -25.6933 2.00000 8 -25.6933 2.00000 9 -24.9913 2.00000 10 -24.9909 2.00000 11 -24.7559 2.00000 12 -24.7559 2.00000 13 -24.5835 2.00000 14 -24.5835 2.00000 15 -24.5101 2.00000 16 -24.5101 2.00000 17 -24.1258 2.00000 18 -24.1258 2.00000 19 -23.5438 2.00000 20 -23.5438 2.00000 21 -23.1608 2.00000 22 -23.1608 2.00000 23 -23.0183 2.00000 24 -23.0183 2.00000 25 -22.5509 2.00000 26 -22.5509 2.00000 27 -22.3669 2.00000 28 -22.3669 2.00000 29 -22.0587 2.00000 30 -22.0587 2.00000 31 -21.3431 2.00000 32 -21.3428 2.00000 33 -21.1503 2.00000 34 -21.1501 2.00000 35 -21.0975 2.00000 36 -21.0972 2.00000 37 -20.7028 2.00000 38 -20.7026 2.00000 39 -19.8930 2.00000 40 -19.8927 2.00000 41 -14.7050 2.00000 42 -14.7050 2.00000 43 -14.5320 2.00000 44 -14.5320 2.00000 45 -13.8103 2.00000 46 -13.8103 2.00000 47 -13.5803 2.00000 48 -13.5803 2.00000 49 -12.7523 2.00000 50 -12.7523 2.00000 51 -12.5005 2.00000 52 -12.5005 2.00000 53 -12.2281 2.00000 54 -12.2281 2.00000 55 -11.7663 2.00000 56 -11.7663 2.00000 57 -11.6053 2.00000 58 -11.6053 2.00000 59 -11.5430 2.00000 60 -11.5430 2.00000 61 -11.2047 2.00000 62 -11.2047 2.00000 63 -11.0326 2.00000 64 -11.0326 2.00000 65 -10.8097 2.00000 66 -10.8097 2.00000 67 -10.6381 2.00000 68 -10.6381 2.00000 69 -10.5800 2.00000 70 -10.5800 2.00000 71 -10.3679 2.00000 72 -10.3679 2.00000 73 -10.1659 2.00000 74 -10.1659 2.00000 75 -9.9273 2.00000 76 -9.9273 2.00000 77 -9.7957 2.00000 78 -9.7957 2.00000 79 -9.6038 2.00000 80 -9.6038 2.00000 81 -9.2853 2.00000 82 -9.2853 2.00000 83 -9.2255 2.00000 84 -9.2253 2.00000 85 -9.0527 2.00000 86 -9.0527 2.00000 87 -8.9970 2.00000 88 -8.9970 2.00000 89 -8.4950 2.00000 90 -8.4949 2.00000 91 -8.4365 2.00000 92 -8.4365 2.00000 93 -8.2019 2.00000 94 -8.2019 2.00000 95 -8.0376 2.00000 96 -8.0376 2.00000 97 -7.9021 2.00000 98 -7.9020 2.00000 99 -7.7979 2.00000 100 -7.7979 2.00000 101 -7.6881 2.00000 102 -7.6879 2.00000 103 -7.6191 2.00000 104 -7.6190 2.00000 105 -7.4514 2.00000 106 -7.4513 2.00000 107 -7.3545 2.00000 108 -7.3545 2.00000 109 -7.2159 2.00000 110 -7.2157 2.00000 111 -7.1438 2.00000 112 -7.1438 2.00000 113 -7.0390 2.00000 114 -7.0389 2.00000 115 -6.9242 2.00000 116 -6.9242 2.00000 117 -6.7772 2.00000 118 -6.7772 2.00000 119 -6.7483 2.00000 120 -6.7483 2.00000 121 -6.6139 2.00000 122 -6.6139 2.00000 123 -6.2866 2.00000 124 -6.2866 2.00000 125 -6.2234 2.00000 126 -6.2233 2.00000 127 -5.5806 2.00000 128 -5.5806 2.00000 129 -5.4379 2.00000 130 -5.4379 2.00000 131 -5.3268 2.00000 132 -5.3268 2.00000 133 -5.2712 2.00000 134 -5.2711 2.00000 135 -5.1487 2.00000 136 -5.1487 2.00000 137 -4.7616 2.00000 138 -4.7616 2.00000 139 -4.6438 2.00000 140 -4.6435 2.00000 141 -4.5604 2.00000 142 -4.5602 2.00000 143 -4.3584 2.00000 144 -4.3583 2.00000 145 -4.2506 2.00000 146 -4.2505 2.00000 147 -4.1220 2.00000 148 -4.1219 2.00000 149 -4.0529 2.00000 150 -4.0529 2.00000 151 -3.7249 2.00000 152 -3.7248 2.00000 153 -3.4016 2.00000 154 -3.4016 2.00000 155 -2.5148 1.99709 156 -2.5148 1.99707 157 -2.4873 1.97215 158 -2.4871 1.97174 159 -2.4329 1.49053 160 -2.4325 1.48380 161 -2.4000 0.78678 162 -2.4000 0.78675 163 -0.2874 0.00000 164 -0.2874 0.00000 165 0.1876 0.00000 166 0.1876 0.00000 167 0.6473 0.00000 168 0.6473 0.00000 169 1.1921 0.00000 170 1.1921 0.00000 171 1.4553 0.00000 172 1.4553 0.00000 173 2.2562 0.00000 174 2.2562 0.00000 175 2.3118 0.00000 176 2.3118 0.00000 177 2.6974 0.00000 178 2.6975 0.00000 179 2.9850 0.00000 180 2.9850 0.00000 181 3.1100 0.00000 182 3.1100 0.00000 183 3.2504 0.00000 184 3.2504 0.00000 185 3.4688 0.00000 186 3.4688 0.00000 187 3.6369 0.00000 188 3.6369 0.00000 189 3.7095 0.00000 190 3.7096 0.00000 191 3.8314 0.00000 192 3.8314 0.00000 193 4.0632 0.00000 194 4.0632 0.00000 195 4.2756 0.00000 196 4.2756 0.00000 197 4.3703 0.00000 198 4.3706 0.00000 199 4.4316 0.00000 200 4.4317 0.00000 201 4.5658 0.00000 202 4.5666 0.00000 203 4.7517 0.00000 204 4.7518 0.00000 205 5.0102 0.00000 206 5.0102 0.00000 207 5.0608 0.00000 208 5.0610 0.00000 209 5.1686 0.00000 210 5.1687 0.00000 211 5.2418 0.00000 212 5.2419 0.00000 213 5.3058 0.00000 214 5.3061 0.00000 215 5.3879 0.00000 216 5.3880 0.00000 217 5.4742 0.00000 218 5.4742 0.00000 219 5.6108 0.00000 220 5.6109 0.00000 221 5.7631 0.00000 222 5.7636 0.00000 223 5.8780 0.00000 224 5.8781 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.1586 2.00000 2 -28.1585 2.00000 3 -26.8389 2.00000 4 -26.8249 2.00000 5 -26.5150 2.00000 6 -26.4957 2.00000 7 -25.6954 2.00000 8 -25.6927 2.00000 9 -24.9912 2.00000 10 -24.9908 2.00000 11 -24.7301 2.00000 12 -24.7181 2.00000 13 -24.6257 2.00000 14 -24.5982 2.00000 15 -24.5175 2.00000 16 -24.4870 2.00000 17 -24.1875 2.00000 18 -24.1796 2.00000 19 -23.5175 2.00000 20 -23.4663 2.00000 21 -23.1791 2.00000 22 -23.1763 2.00000 23 -23.0079 2.00000 24 -22.9908 2.00000 25 -22.5626 2.00000 26 -22.5426 2.00000 27 -22.3714 2.00000 28 -22.3618 2.00000 29 -22.0620 2.00000 30 -22.0581 2.00000 31 -21.3496 2.00000 32 -21.3084 2.00000 33 -21.1642 2.00000 34 -21.1621 2.00000 35 -21.1129 2.00000 36 -21.0801 2.00000 37 -20.7325 2.00000 38 -20.6861 2.00000 39 -19.9073 2.00000 40 -19.8666 2.00000 41 -14.7189 2.00000 42 -14.6726 2.00000 43 -14.5586 2.00000 44 -14.5039 2.00000 45 -13.9585 2.00000 46 -13.8429 2.00000 47 -13.6003 2.00000 48 -13.5741 2.00000 49 -12.7805 2.00000 50 -12.6973 2.00000 51 -12.5432 2.00000 52 -12.4237 2.00000 53 -12.2089 2.00000 54 -12.1137 2.00000 55 -11.7730 2.00000 56 -11.7451 2.00000 57 -11.7186 2.00000 58 -11.6223 2.00000 59 -11.6024 2.00000 60 -11.5473 2.00000 61 -11.1527 2.00000 62 -11.1506 2.00000 63 -10.9064 2.00000 64 -10.9042 2.00000 65 -10.7908 2.00000 66 -10.7572 2.00000 67 -10.6920 2.00000 68 -10.6256 2.00000 69 -10.6143 2.00000 70 -10.5180 2.00000 71 -10.5140 2.00000 72 -10.4024 2.00000 73 -10.1430 2.00000 74 -10.1381 2.00000 75 -9.9173 2.00000 76 -9.9114 2.00000 77 -9.8666 2.00000 78 -9.8358 2.00000 79 -9.5164 2.00000 80 -9.4989 2.00000 81 -9.3839 2.00000 82 -9.3497 2.00000 83 -9.3460 2.00000 84 -9.1961 2.00000 85 -9.0867 2.00000 86 -9.0312 2.00000 87 -8.9495 2.00000 88 -8.8784 2.00000 89 -8.5512 2.00000 90 -8.5454 2.00000 91 -8.5092 2.00000 92 -8.3747 2.00000 93 -8.1576 2.00000 94 -8.0758 2.00000 95 -8.0553 2.00000 96 -8.0093 2.00000 97 -7.9423 2.00000 98 -7.9315 2.00000 99 -7.8380 2.00000 100 -7.8054 2.00000 101 -7.7249 2.00000 102 -7.7207 2.00000 103 -7.6278 2.00000 104 -7.6170 2.00000 105 -7.4954 2.00000 106 -7.4662 2.00000 107 -7.4053 2.00000 108 -7.2747 2.00000 109 -7.2345 2.00000 110 -7.1887 2.00000 111 -7.1541 2.00000 112 -7.1252 2.00000 113 -7.0911 2.00000 114 -7.0508 2.00000 115 -6.9117 2.00000 116 -6.9027 2.00000 117 -6.8182 2.00000 118 -6.7927 2.00000 119 -6.7783 2.00000 120 -6.7094 2.00000 121 -6.6781 2.00000 122 -6.6072 2.00000 123 -6.3021 2.00000 124 -6.2566 2.00000 125 -6.1876 2.00000 126 -6.1678 2.00000 127 -5.5907 2.00000 128 -5.5736 2.00000 129 -5.4654 2.00000 130 -5.4601 2.00000 131 -5.3230 2.00000 132 -5.3134 2.00000 133 -5.2829 2.00000 134 -5.2352 2.00000 135 -5.1479 2.00000 136 -5.1448 2.00000 137 -4.8356 2.00000 138 -4.7614 2.00000 139 -4.6655 2.00000 140 -4.6503 2.00000 141 -4.5672 2.00000 142 -4.5515 2.00000 143 -4.4038 2.00000 144 -4.3672 2.00000 145 -4.2933 2.00000 146 -4.2698 2.00000 147 -4.2237 2.00000 148 -4.1477 2.00000 149 -4.0102 2.00000 150 -3.9675 2.00000 151 -3.7358 2.00000 152 -3.6384 2.00000 153 -3.4259 2.00000 154 -3.3918 2.00000 155 -2.5460 1.99989 156 -2.5031 1.99183 157 -2.4741 1.93198 158 -2.4640 1.87636 159 -2.4436 1.66418 160 -2.4372 1.56612 161 -2.1054 0.00000 162 -2.0482 0.00000 163 -1.0869 0.00000 164 -0.8484 0.00000 165 0.1303 0.00000 166 0.3074 0.00000 167 0.7761 0.00000 168 0.9720 0.00000 169 1.5083 0.00000 170 1.6100 0.00000 171 1.7374 0.00000 172 1.7852 0.00000 173 1.9321 0.00000 174 2.0476 0.00000 175 2.4114 0.00000 176 2.4783 0.00000 177 2.5976 0.00000 178 2.7415 0.00000 179 2.7566 0.00000 180 2.8340 0.00000 181 3.0359 0.00000 182 3.0764 0.00000 183 3.3092 0.00000 184 3.3191 0.00000 185 3.5179 0.00000 186 3.6365 0.00000 187 3.6735 0.00000 188 3.6903 0.00000 189 3.7635 0.00000 190 3.7912 0.00000 191 3.8632 0.00000 192 3.9811 0.00000 193 4.0106 0.00000 194 4.0936 0.00000 195 4.1993 0.00000 196 4.3621 0.00000 197 4.4464 0.00000 198 4.4674 0.00000 199 4.5112 0.00000 200 4.5352 0.00000 201 4.5903 0.00000 202 4.6605 0.00000 203 4.7425 0.00000 204 4.7549 0.00000 205 4.7999 0.00000 206 4.8043 0.00000 207 4.8799 0.00000 208 4.9820 0.00000 209 5.0812 0.00000 210 5.1223 0.00000 211 5.1771 0.00000 212 5.1777 0.00000 213 5.3504 0.00000 214 5.4091 0.00000 215 5.4252 0.00000 216 5.4658 0.00000 217 5.5498 0.00000 218 5.5693 0.00000 219 5.6531 0.00000 220 5.7228 0.00000 221 5.7554 0.00000 222 5.7812 0.00000 223 5.8507 0.00000 224 5.8900 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.671 0.000 0.004 -0.000 0.001 0.009 -0.000 9.671 30.898 0.001 0.017 -0.000 0.003 0.035 0.000 0.000 0.001 6.948 0.001 -0.000 10.373 0.001 -0.001 0.004 0.017 0.001 6.947 0.000 0.001 10.373 0.001 -0.000 -0.000 -0.000 0.000 6.947 -0.001 0.001 10.371 0.001 0.003 10.373 0.001 -0.001 14.578 0.002 -0.001 0.009 0.035 0.001 10.373 0.001 0.002 14.577 0.001 -0.000 0.000 -0.001 0.001 10.371 -0.001 0.001 14.575 -0.000 -0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.010 0.001 0.000 0.011 0.001 0.000 0.000 0.000 -0.000 0.012 -0.000 -0.000 0.014 -0.000 0.000 0.001 0.000 -0.000 0.011 0.000 -0.000 0.013 -0.001 -0.002 -0.000 0.001 0.000 -0.000 0.001 0.000 total augmentation occupancy for first ion, spin component: 1 0.923 -0.047 -0.003 -0.038 -0.002 0.000 0.005 0.000 0.007 0.007 -0.000 0.002 0.009 -0.047 0.003 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.003 -0.000 0.105 0.002 0.004 -0.012 -0.000 -0.001 -0.003 0.000 -0.002 -0.002 -0.007 -0.038 0.001 0.002 0.110 0.000 -0.000 -0.012 0.000 -0.003 -0.003 -0.003 0.006 -0.008 -0.002 0.000 0.004 0.000 0.116 -0.001 0.000 -0.013 -0.006 -0.003 0.006 -0.016 -0.001 0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.001 0.001 0.000 -0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.007 -0.000 -0.003 -0.003 -0.006 0.000 0.000 0.001 0.019 0.007 0.003 0.011 0.012 0.007 -0.000 0.000 -0.003 -0.003 0.000 0.000 0.000 0.007 0.014 0.004 0.005 0.015 -0.000 0.000 -0.002 -0.003 0.006 0.000 0.000 -0.001 0.003 0.004 0.020 -0.013 0.012 0.002 -0.000 -0.002 0.006 -0.016 0.000 -0.001 0.002 0.011 0.005 -0.013 0.047 -0.000 0.009 -0.000 -0.007 -0.008 -0.001 0.001 0.001 0.000 0.012 0.015 0.012 -0.000 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -4.95611 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77272.82484 77383.55547-83600.47838 -327.25590 1066.32803 380.02698 Hartree 82216.61173 82516.09917-76400.80833 -171.26215 507.07501 199.77160 E(xc) -1468.68458 -1470.45070 -1470.94678 -0.94223 3.42256 0.90818 Local ************************155727.90533 460.89291 -1422.07332 -531.06611 n-local -844.63164 -842.84034 -846.21551 0.35419 3.09015 0.08472 augment 207.83032 213.93843 214.44434 2.29293 -10.52700 -3.34786 Kinetic 6073.62803 6160.29434 6171.40367 33.32729 -152.04141 -48.58690 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79744 -6.97531 -6.21940 0.03454 0.13872 -0.01678 ------------------------------------------------------------------------------------- Total 3.56125 4.74178 1.82357 -2.55843 -4.58727 -2.22616 in kB 3.07408 4.09312 1.57411 -2.20844 -3.95974 -1.92163 external pressure = 2.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.171E+00 -.135E+01 0.138E+03 0.139E+00 0.121E+01 -.139E+03 0.827E-01 0.989E-01 0.132E+01 0.111E-02 -.176E-02 0.156E-01 -.170E+00 -.136E+01 0.138E+03 0.139E+00 0.121E+01 -.139E+03 0.827E-01 0.989E-01 0.132E+01 0.364E-03 0.240E-02 0.168E-01 -.172E+01 0.281E+01 -.287E+03 0.113E+01 -.240E+01 0.285E+03 0.557E+00 -.199E+00 0.138E+01 0.920E-04 -.122E-03 0.111E-01 -.172E+01 0.281E+01 -.287E+03 0.113E+01 -.240E+01 0.285E+03 0.557E+00 -.199E+00 0.138E+01 0.886E-04 -.493E-04 0.112E-01 -.286E+01 -.756E+01 -.277E+03 0.234E+01 0.849E+01 0.275E+03 0.498E-01 -.217E+01 0.103E+02 0.430E-04 0.942E-03 0.378E-01 -.311E+01 0.145E+02 0.975E+03 0.158E+01 -.148E+02 -.980E+03 0.279E+01 -.173E+00 0.822E+01 0.148E-01 -.518E-01 0.994E-01 -.286E+01 -.756E+01 -.277E+03 0.234E+01 0.849E+01 0.275E+03 0.498E-01 -.217E+01 0.103E+02 0.220E-03 0.131E-02 0.395E-01 -.311E+01 0.145E+02 0.975E+03 0.158E+01 -.148E+02 -.980E+03 0.279E+01 -.173E+00 0.822E+01 0.109E-01 -.287E-01 0.597E-01 -.146E+03 0.128E+03 -.375E+03 0.173E+03 -.154E+03 0.385E+03 -.267E+02 0.258E+02 -.103E+02 0.376E-03 -.282E-03 0.408E-01 0.229E+03 -.180E+03 0.110E+04 -.267E+03 0.214E+03 -.111E+04 0.358E+02 -.332E+02 0.130E+02 0.525E-02 -.994E-02 0.295E-01 -.146E+03 0.128E+03 -.375E+03 0.173E+03 -.154E+03 0.385E+03 -.267E+02 0.258E+02 -.103E+02 0.317E-03 0.330E-03 0.396E-01 0.229E+03 -.180E+03 0.110E+04 -.267E+03 0.214E+03 -.111E+04 0.358E+02 -.332E+02 0.130E+02 -.162E-01 0.168E-01 0.339E-01 -.166E+00 -.134E+03 -.650E+03 0.361E+00 0.154E+03 0.673E+03 -.125E+00 -.215E+02 -.250E+02 -.209E-03 0.210E-03 0.409E-01 -.112E+02 0.225E+03 0.127E+04 0.137E+02 -.265E+03 -.131E+04 -.230E+01 0.388E+02 0.386E+02 0.171E-02 -.398E-01 -.360E-02 -.166E+00 -.134E+03 -.650E+03 0.361E+00 0.154E+03 0.673E+03 -.125E+00 -.215E+02 -.250E+02 -.159E-03 0.930E-03 0.415E-01 -.112E+02 0.225E+03 0.127E+04 0.137E+02 -.265E+03 -.131E+04 -.230E+01 0.388E+02 0.386E+02 -.134E-03 0.124E-02 0.890E-02 -.712E+02 -.130E+03 0.260E+03 0.845E+02 0.156E+03 -.310E+03 -.122E+02 -.236E+02 0.459E+02 -.381E-03 -.743E-04 0.384E-01 0.590E+02 0.105E+03 0.559E+03 -.657E+02 -.118E+03 -.531E+03 0.688E+01 0.138E+02 -.285E+02 -.697E-02 -.305E-01 0.929E-01 -.712E+02 -.130E+03 0.260E+03 0.845E+02 0.156E+03 -.310E+03 -.122E+02 -.236E+02 0.459E+02 0.108E-03 0.197E-02 0.413E-01 0.590E+02 0.105E+03 0.559E+03 -.657E+02 -.118E+03 -.531E+03 0.688E+01 0.138E+02 -.285E+02 0.949E-03 -.142E-02 0.546E-01 0.212E+03 0.986E+02 -.245E+03 -.250E+03 -.119E+03 0.246E+03 0.386E+02 0.205E+02 -.845E+00 -.558E-03 0.358E-03 0.383E-01 -.269E+03 -.972E+02 0.989E+03 0.308E+03 0.114E+03 -.990E+03 -.394E+02 -.170E+02 0.777E+00 0.269E-01 0.867E-02 0.439E-01 0.212E+03 0.986E+02 -.245E+03 -.250E+03 -.119E+03 0.246E+03 0.386E+02 0.205E+02 -.845E+00 -.528E-03 -.776E-04 0.402E-01 -.269E+03 -.972E+02 0.989E+03 0.308E+03 0.114E+03 -.990E+03 -.394E+02 -.170E+02 0.777E+00 0.163E-02 -.419E-02 0.339E-01 -.242E+02 -.336E+02 0.211E+03 0.112E+02 0.396E+02 -.248E+03 0.129E+02 -.649E+01 0.355E+02 0.441E-02 -.157E-02 0.355E-01 0.255E+02 0.408E+02 0.606E+03 -.153E+02 -.482E+02 -.578E+03 -.101E+02 0.674E+01 -.298E+02 -.882E-02 -.143E-02 0.572E-01 -.242E+02 -.336E+02 0.211E+03 0.112E+02 0.396E+02 -.248E+03 0.129E+02 -.649E+01 0.355E+02 0.460E-02 0.412E-02 0.356E-01 0.255E+02 0.407E+02 0.606E+03 -.153E+02 -.482E+02 -.578E+03 -.101E+02 0.674E+01 -.298E+02 -.178E-01 0.204E-01 0.643E-01 -.333E+02 0.452E+02 0.331E+02 0.678E+02 -.600E+02 -.431E+02 -.343E+02 0.140E+02 0.980E+01 -.206E-02 0.266E-02 0.389E-01 0.372E+02 -.546E+02 0.780E+03 -.672E+02 0.664E+02 -.773E+03 0.304E+02 -.124E+02 -.739E+01 0.164E-01 0.287E-01 0.570E-01 -.333E+02 0.453E+02 0.331E+02 0.678E+02 -.600E+02 -.431E+02 -.343E+02 0.140E+02 0.980E+01 -.167E-02 -.117E-02 0.381E-01 0.372E+02 -.546E+02 0.780E+03 -.672E+02 0.664E+02 -.773E+03 0.304E+02 -.124E+02 -.739E+01 0.118E-01 -.460E-02 0.550E-01 0.560E+02 -.575E+01 0.272E+03 -.760E+02 0.342E+02 -.280E+03 0.185E+02 -.288E+02 0.611E+01 0.375E-03 -.897E-02 0.298E-01 -.511E+02 0.827E+01 0.556E+03 0.642E+02 -.402E+02 -.559E+03 -.142E+02 0.313E+02 0.103E+01 -.284E-03 -.368E-02 0.537E-01 0.560E+02 -.575E+01 0.272E+03 -.760E+02 0.342E+02 -.280E+03 0.185E+02 -.288E+02 0.611E+01 -.482E-03 -.101E-01 0.398E-01 -.510E+02 0.827E+01 0.556E+03 0.642E+02 -.402E+02 -.559E+03 -.142E+02 0.313E+02 0.103E+01 -.551E-02 0.324E-02 0.409E-01 -.145E+02 0.505E+01 -.789E+03 0.631E+01 -.832E+01 0.819E+03 0.848E+01 0.375E+01 -.299E+02 0.660E-03 -.114E-02 0.368E-01 -.267E+02 0.566E+01 -.968E+03 0.137E+02 -.214E+01 0.930E+03 0.123E+02 -.348E+01 0.378E+02 0.592E-02 -.186E-02 0.360E-01 -.145E+02 0.505E+01 -.789E+03 0.631E+01 -.832E+01 0.819E+03 0.848E+01 0.375E+01 -.299E+02 0.672E-03 -.710E-03 0.368E-01 -.267E+02 0.566E+01 -.968E+03 0.137E+02 -.214E+01 0.930E+03 0.123E+02 -.348E+01 0.378E+02 0.591E-02 -.187E-02 0.362E-01 -.405E+01 0.437E+01 -.732E+03 0.320E+02 -.209E+02 0.727E+03 -.286E+02 0.154E+02 0.444E+01 -.184E-02 0.606E-03 0.385E-01 0.190E+01 0.507E+01 -.102E+04 0.330E+02 0.357E+01 0.102E+04 -.335E+02 -.105E+02 0.483E+00 -.475E-02 0.148E-02 0.281E-01 -.405E+01 0.437E+01 -.732E+03 0.320E+02 -.209E+02 0.727E+03 -.286E+02 0.154E+02 0.444E+01 -.182E-02 0.159E-03 0.385E-01 0.190E+01 0.507E+01 -.102E+04 0.330E+02 0.357E+01 0.102E+04 -.335E+02 -.105E+02 0.483E+00 -.474E-02 0.149E-02 0.279E-01 -.579E+00 -.229E+02 -.106E+04 -.690E-01 0.212E+02 0.102E+04 -.218E+00 0.169E+01 0.378E+02 -.333E-02 0.306E-02 0.202E-01 -.761E+01 0.165E+02 -.546E+03 0.884E+01 -.166E+02 0.576E+03 -.110E+01 -.194E+00 -.304E+02 0.423E-03 0.867E-04 0.380E-01 -.579E+00 -.229E+02 -.106E+04 -.690E-01 0.212E+02 0.102E+04 -.218E+00 0.169E+01 0.378E+02 -.330E-02 0.294E-02 0.202E-01 -.761E+01 0.165E+02 -.546E+03 0.884E+01 -.166E+02 0.576E+03 -.110E+01 -.194E+00 -.304E+02 0.469E-03 0.808E-04 0.372E-01 0.311E+01 -.332E+02 -.501E+02 -.542E+01 0.385E+02 0.580E+02 0.224E+01 -.483E+01 -.692E+01 0.587E-03 -.736E-03 0.573E-02 0.304E+01 0.272E+02 0.182E+03 -.175E+01 -.303E+02 -.187E+03 -.152E+01 0.360E+01 0.563E+01 -.130E-02 -.894E-03 0.101E-01 0.311E+01 -.332E+02 -.501E+02 -.542E+01 0.385E+02 0.580E+02 0.224E+01 -.483E+01 -.692E+01 0.593E-03 -.240E-03 0.554E-02 0.304E+01 0.272E+02 0.182E+03 -.175E+01 -.303E+02 -.187E+03 -.152E+01 0.360E+01 0.563E+01 -.565E-02 0.512E-02 0.142E-01 -.496E+02 0.250E+02 0.148E+02 0.560E+02 -.301E+02 -.134E+02 -.630E+01 0.517E+01 -.136E+01 -.245E-03 0.558E-03 0.563E-02 0.441E+02 -.193E+02 0.126E+03 -.497E+02 0.239E+02 -.128E+03 0.557E+01 -.447E+01 0.178E+01 -.531E-02 0.193E-02 0.967E-02 -.496E+02 0.250E+02 0.148E+02 0.560E+02 -.301E+02 -.134E+02 -.630E+01 0.517E+01 -.136E+01 -.177E-03 0.137E-02 0.592E-02 0.441E+02 -.193E+02 0.126E+03 -.497E+02 0.239E+02 -.128E+03 0.557E+01 -.447E+01 0.178E+01 -.561E-02 0.602E-02 0.778E-02 0.457E+02 0.281E+02 0.231E+02 -.522E+02 -.320E+02 -.243E+02 0.676E+01 0.403E+01 0.105E+01 -.995E-03 0.175E-03 0.651E-02 -.409E+02 -.282E+02 0.120E+03 0.475E+02 0.322E+02 -.120E+03 -.645E+01 -.381E+01 -.373E+00 0.588E-02 0.369E-02 0.823E-02 0.457E+02 0.281E+02 0.231E+02 -.522E+02 -.320E+02 -.243E+02 0.676E+01 0.403E+01 0.105E+01 -.978E-03 -.422E-03 0.621E-02 -.409E+02 -.282E+02 0.120E+03 0.475E+02 0.322E+02 -.120E+03 -.645E+01 -.381E+01 -.373E+00 0.460E-02 -.129E-02 0.102E-01 0.183E+02 -.414E+02 -.448E+02 -.201E+02 0.491E+02 0.493E+02 0.148E+01 -.719E+01 -.426E+01 -.470E-03 0.924E-03 0.680E-02 -.179E+02 0.323E+02 0.181E+03 0.190E+02 -.379E+02 -.185E+03 -.133E+01 0.599E+01 0.413E+01 0.379E-02 0.820E-02 0.104E-01 0.183E+02 -.414E+02 -.448E+02 -.201E+02 0.491E+02 0.493E+02 0.148E+01 -.719E+01 -.426E+01 -.445E-03 0.469E-03 0.695E-02 -.179E+02 0.323E+02 0.181E+03 0.190E+02 -.379E+02 -.185E+03 -.133E+01 0.599E+01 0.413E+01 0.150E-02 0.204E-03 0.865E-02 -.302E+02 0.245E+02 -.250E+02 0.371E+02 -.277E+02 0.333E+02 -.574E+01 0.255E+01 -.701E+01 -.428E-03 -.455E-03 0.543E-02 0.175E+02 -.194E+02 0.159E+03 -.208E+02 0.207E+02 -.164E+03 0.394E+01 -.164E+01 0.547E+01 0.990E-03 -.612E-03 0.127E-01 -.302E+02 0.245E+02 -.250E+02 0.371E+02 -.277E+02 0.333E+02 -.574E+01 0.255E+01 -.701E+01 -.476E-03 -.640E-03 0.644E-02 0.175E+02 -.194E+02 0.159E+03 -.208E+02 0.207E+02 -.164E+03 0.394E+01 -.164E+01 0.547E+01 -.142E-02 0.315E-03 0.788E-02 0.145E+02 0.466E+02 0.955E+02 -.154E+02 -.507E+02 -.995E+02 0.108E+01 0.496E+01 0.440E+01 -.120E-03 -.257E-02 0.388E-02 -.167E+02 -.589E+02 0.390E+02 0.184E+02 0.671E+02 -.333E+02 -.143E+01 -.717E+01 -.540E+01 0.928E-04 0.589E-03 0.830E-02 0.145E+02 0.466E+02 0.955E+02 -.154E+02 -.507E+02 -.995E+02 0.108E+01 0.496E+01 0.440E+01 -.428E-03 -.416E-02 0.612E-02 -.167E+02 -.589E+02 0.390E+02 0.184E+02 0.671E+02 -.333E+02 -.143E+01 -.717E+01 -.540E+01 -.356E-03 0.648E-03 0.674E-02 0.229E+02 -.283E+02 -.607E+02 -.251E+02 0.321E+02 0.562E+02 0.239E+01 -.413E+01 0.492E+01 -.226E-03 0.297E-03 0.605E-02 0.306E+02 0.544E+02 -.233E+03 -.343E+02 -.600E+02 0.239E+03 0.342E+01 0.527E+01 -.566E+01 0.831E-03 -.141E-03 0.323E-02 0.229E+02 -.283E+02 -.607E+02 -.251E+02 0.321E+02 0.562E+02 0.239E+01 -.413E+01 0.492E+01 -.229E-03 0.405E-03 0.601E-02 0.306E+02 0.544E+02 -.233E+03 -.343E+02 -.600E+02 0.239E+03 0.342E+01 0.527E+01 -.566E+01 0.830E-03 -.149E-03 0.324E-02 -.416E+02 0.185E+02 -.953E+02 0.466E+02 -.211E+02 0.925E+02 -.508E+01 0.267E+01 0.277E+01 0.629E-03 -.471E-03 0.631E-02 -.739E+02 -.383E+02 -.204E+03 0.820E+02 0.426E+02 0.208E+03 -.711E+01 -.388E+01 -.326E+01 0.918E-04 -.280E-03 0.417E-02 -.416E+02 0.185E+02 -.953E+02 0.466E+02 -.211E+02 0.925E+02 -.508E+01 0.267E+01 0.277E+01 0.629E-03 -.378E-03 0.634E-02 -.739E+02 -.383E+02 -.204E+03 0.820E+02 0.426E+02 0.208E+03 -.711E+01 -.388E+01 -.326E+01 0.949E-04 -.275E-03 0.419E-02 0.428E+02 0.116E+02 -.828E+02 -.476E+02 -.138E+02 0.795E+02 0.524E+01 0.227E+01 0.342E+01 -.308E-03 -.122E-04 0.657E-02 0.746E+02 -.303E+02 -.214E+03 -.838E+02 0.340E+02 0.219E+03 0.759E+01 -.311E+01 -.436E+01 -.104E-02 0.594E-03 0.390E-02 0.428E+02 0.116E+02 -.828E+02 -.476E+02 -.138E+02 0.795E+02 0.524E+01 0.227E+01 0.342E+01 -.311E-03 -.110E-03 0.656E-02 0.746E+02 -.303E+02 -.214E+03 -.838E+02 0.340E+02 0.219E+03 0.759E+01 -.311E+01 -.436E+01 -.103E-02 0.590E-03 0.388E-02 0.183E+02 -.588E+02 -.161E+03 -.205E+02 0.673E+02 0.165E+03 0.204E+01 -.769E+01 -.351E+01 -.277E-03 0.473E-03 0.663E-02 0.910E+01 0.495E+02 -.134E+03 -.102E+02 -.541E+02 0.132E+03 0.127E+01 0.562E+01 0.306E+01 -.160E-03 -.289E-03 0.528E-02 0.183E+02 -.588E+02 -.161E+03 -.205E+02 0.673E+02 0.165E+03 0.204E+01 -.769E+01 -.351E+01 -.275E-03 0.424E-03 0.666E-02 0.910E+01 0.495E+02 -.134E+03 -.102E+02 -.541E+02 0.132E+03 0.127E+01 0.562E+01 0.306E+01 -.157E-03 -.263E-03 0.525E-02 0.702E+02 -.111E+02 -.224E+03 -.767E+02 0.119E+02 0.228E+03 0.670E+01 -.926E+00 -.415E+01 -.496E-03 0.470E-03 0.883E-03 0.373E+02 0.700E+01 -.303E+02 -.428E+02 -.785E+01 0.267E+02 0.599E+01 0.912E+00 0.405E+01 -.459E-04 -.261E-04 0.648E-02 0.702E+02 -.111E+02 -.224E+03 -.767E+02 0.119E+02 0.228E+03 0.670E+01 -.926E+00 -.415E+01 -.494E-03 0.460E-03 0.882E-03 0.373E+02 0.700E+01 -.303E+02 -.428E+02 -.785E+01 0.267E+02 0.599E+01 0.912E+00 0.405E+01 -.376E-04 -.109E-04 0.631E-02 -.706E+02 -.717E+01 -.230E+03 0.783E+02 0.776E+01 0.236E+03 -.714E+01 -.502E+00 -.505E+01 -.155E-03 0.222E-04 0.833E-03 -.359E+02 0.514E+01 -.306E+02 0.410E+02 -.552E+01 0.268E+02 -.568E+01 0.453E+00 0.428E+01 0.105E-03 -.311E-04 0.635E-02 -.706E+02 -.717E+01 -.230E+03 0.783E+02 0.776E+01 0.236E+03 -.714E+01 -.502E+00 -.505E+01 -.156E-03 0.323E-04 0.835E-03 -.359E+02 0.514E+01 -.306E+02 0.410E+02 -.552E+01 0.268E+02 -.568E+01 0.453E+00 0.428E+01 0.976E-04 -.417E-04 0.654E-02 ----------------------------------------------------------------------------------------------- 0.552E+02 -.128E+02 -.170E+03 0.767E-12 -.217E-12 -.689E-12 -.552E+02 0.129E+02 0.168E+03 0.265E-01 -.822E-01 0.215E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00241 -0.00005 15.24612 0.053144 -0.044236 -0.415574 3.60283 4.95025 15.24612 0.053144 -0.044236 -0.415574 6.76475 8.91680 21.22075 -0.045496 0.216016 -0.530506 3.15952 3.96650 21.22075 -0.045496 0.216016 -0.530506 3.21699 8.12310 18.15513 -0.463412 -1.258007 7.767459 3.97090 1.78834 12.29130 1.277110 -0.491302 3.154258 6.82223 3.17280 18.15513 -0.463412 -1.258007 7.767459 0.36567 6.73864 12.29130 1.277110 -0.491302 3.154258 0.68543 2.16413 18.56700 -0.427786 0.483598 -0.391501 6.55334 7.71825 12.05979 -1.407736 1.447203 -0.220394 4.29067 7.11443 18.56700 -0.427786 0.483598 -0.391501 2.94811 2.76796 12.05979 -1.407736 1.447203 -0.220394 3.17908 9.17206 19.35721 0.069540 -0.971167 -1.338586 4.03108 0.77106 11.29758 0.139627 -1.281078 -1.270499 6.78432 4.22176 19.35721 0.069540 -0.971167 -1.338586 0.42585 5.72135 11.29758 0.139627 -1.281078 -1.270499 3.53331 8.76100 16.96731 1.099424 2.040908 -4.233030 3.67373 1.11376 13.71568 0.228621 0.512559 -0.795965 7.13854 3.81070 16.96731 1.099424 2.040908 -4.233030 0.06849 6.06405 13.71568 0.228621 0.512559 -0.795965 1.89835 7.45022 18.14927 -0.146823 -0.052620 -0.159294 5.31385 2.45648 12.47969 -0.158975 0.016193 0.157448 5.50358 2.49992 18.14927 -0.146823 -0.052620 -0.159294 1.70861 7.40677 12.47969 -0.158975 0.016193 0.157448 1.59191 0.70769 16.40785 -0.118388 -0.455675 -0.959693 5.62427 9.19641 14.22502 0.000632 -0.683894 -1.074894 5.19714 5.65799 16.40785 -0.118388 -0.455675 -0.959693 2.01903 4.24612 14.22502 0.000632 -0.683894 -1.074894 2.37368 5.00029 16.98042 0.190607 -0.731165 -0.116960 4.83140 4.89580 13.65539 0.344894 -0.587259 -0.189845 5.97891 0.05000 16.98042 0.190607 -0.731165 -0.116960 1.22616 9.84610 13.65539 0.344894 -0.587259 -0.189845 0.40625 7.93326 15.82330 -1.521496 -0.373627 -2.067602 6.81027 1.97181 14.82719 -1.043385 -0.681150 -1.352083 4.01149 2.98297 15.82330 -1.521496 -0.373627 -2.067602 3.20503 6.92210 14.82719 -1.043385 -0.681150 -1.352083 1.05227 0.31564 20.55885 0.275554 0.475275 -0.654286 1.07492 7.60578 22.04237 -0.720607 0.039590 -0.862495 4.65750 5.26593 20.55885 0.275554 0.475275 -0.654286 4.68015 2.65548 22.04237 -0.720607 0.039590 -0.862495 1.78082 5.28731 20.54845 -0.655603 -1.124937 -0.571302 1.76313 2.65353 22.05482 1.408649 -1.868386 -1.281862 5.38605 0.33701 20.54845 -0.655603 -1.124937 -0.571302 5.36836 7.60383 22.05482 1.408649 -1.868386 -1.281862 3.19224 5.11336 22.98941 -0.869370 0.004159 -0.497484 3.18297 2.81521 19.59335 0.130524 -0.290318 -1.108748 6.79748 0.16306 22.98941 -0.869370 0.004159 -0.497484 6.78820 7.76551 19.59335 0.130524 -0.290318 -1.108748 1.36361 1.22193 17.18398 -0.094729 0.488797 0.912349 5.84968 8.66634 13.37732 -0.198163 0.496861 0.897998 4.96885 6.17222 17.18398 -0.094729 0.488797 0.912349 2.24445 3.71604 13.37732 -0.198163 0.496861 0.897998 2.32982 0.10314 16.60342 0.092220 0.089273 -0.027412 4.87345 9.80601 13.97019 -0.023382 0.145331 -0.001719 5.93505 5.05343 16.60342 0.092220 0.089273 -0.027412 1.26822 4.85572 13.97019 -0.023382 0.145331 -0.001719 1.52013 4.52110 16.86806 0.291972 0.206170 -0.156852 5.69722 5.38596 13.70294 0.118010 0.146845 -0.101325 5.12537 9.47140 16.86806 0.291972 0.206170 -0.156852 2.09198 0.43566 13.70294 0.118010 0.146845 -0.101325 2.18403 5.81599 17.46273 -0.258302 0.503229 0.243178 5.02583 4.07893 13.10782 -0.191558 0.389111 0.164809 5.78927 0.86570 17.46273 -0.258302 0.503229 0.243178 1.42059 9.02923 13.10782 -0.191558 0.389111 0.164809 0.98240 7.66373 16.51340 1.165544 -0.615678 1.235688 6.22003 2.23868 14.03722 0.647107 -0.377236 0.538070 4.58764 2.71343 16.51340 1.165544 -0.615678 1.235688 2.61480 7.18898 14.03722 0.647107 -0.377236 0.538070 0.26480 7.15697 15.16294 0.176749 0.814143 0.338997 6.94390 2.72672 15.38759 0.234318 0.979308 0.336438 3.87004 2.20668 15.16294 0.176749 0.814143 0.338997 3.33867 7.67702 15.38759 0.234318 0.979308 0.336438 0.70282 0.92951 19.81736 0.163527 -0.300072 0.432620 0.70456 7.00894 22.70996 -0.268690 -0.293872 0.578096 4.30805 5.87980 19.81736 0.163527 -0.300072 0.432620 4.30979 2.05865 22.70996 -0.268690 -0.293872 0.578096 1.87204 9.78598 20.10183 -0.108592 0.019921 -0.002463 1.85040 8.02234 22.42411 0.946510 0.411424 0.477295 5.47727 4.83569 20.10183 -0.108592 0.019921 -0.002463 5.45564 3.07204 22.42411 0.946510 0.411424 0.477295 0.95974 4.94829 20.03339 0.416761 0.051599 0.116332 0.98549 2.95656 22.48989 -1.553347 0.542795 0.797298 4.56497 -0.00201 20.03339 0.416761 0.051599 0.116332 4.59073 7.90685 22.48989 -1.553347 0.542795 0.797298 1.54193 6.13130 20.94118 -0.115884 0.774058 0.142696 1.53280 1.76415 21.57538 0.178178 1.000436 0.348158 5.14716 1.18100 20.94118 -0.115884 0.774058 0.142696 5.13803 6.71444 21.57538 0.178178 1.000436 0.348158 2.37429 5.22817 23.52532 0.262449 -0.057300 0.093893 2.36000 2.69086 19.02335 0.418648 0.075488 0.419775 5.97952 0.27787 23.52532 0.262449 -0.057300 0.093893 5.96523 7.64116 19.02335 0.418648 0.075488 0.419775 0.35486 0.21670 23.56249 0.617669 0.076829 0.712671 0.37966 7.70410 18.97540 -0.556260 0.091860 0.516846 3.96010 5.16700 23.56249 0.617669 0.076829 0.712671 3.98490 2.75381 18.97540 -0.556260 0.091860 0.516846 ----------------------------------------------------------------------------------- total drift: 0.002615 -0.003910 0.002395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.1098067543 eV energy without entropy= -499.0391909326 energy(sigma->0) = -499.07449884 d Force =-0.1031315E+01[-0.381E+01, 0.175E+01] d Energy =-0.1013558E+01-0.178E-01 d Force = 0.6249592E+02[ 0.537E+02, 0.713E+02] d Ewald = 0.6250241E+02-0.650E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.013558 1 .order 1.031315 -1.748717 3.811347 (g-gl).g = 0.175E+01 g.g = 0.175E+01 gl.gl = 0.000E+00 g(Force) = 0.175E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.31867 (harmonic = 0.31451) maximal distance =0.01486182 next E = -500.402575 (d E = -0.27921) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1081048E+01 (-0.1277127E+02) number of electron 319.9999989 magnetization augmentation part 24.1977450 magnetization free energy = -0.495234745705E+03 energy without entropy= -0.495179233097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1111533E+01 (-0.9294483E+00) number of electron 319.9999989 magnetization augmentation part 24.6237249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7530 0.7530 free energy = -0.496346278416E+03 energy without entropy= -0.496346155730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5992165E+00 (-0.1475947E+00) number of electron 319.9999989 magnetization augmentation part 23.7222371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6061 0.9875 0.2248 free energy = -0.496945494938E+03 energy without entropy= -0.496922213966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1314918E+01 (-0.1115055E+00) number of electron 319.9999990 magnetization augmentation part 24.4810050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 1.6817 0.9207 0.1842 free energy = -0.495630577287E+03 energy without entropy= -0.495609907456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.9361286E-01 (-0.5397129E-01) number of electron 319.9999989 magnetization augmentation part 24.2003830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 2.1496 0.9897 0.5625 0.1810 free energy = -0.495536964425E+03 energy without entropy= -0.495481157437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6756684E-01 (-0.5256362E-01) number of electron 319.9999989 magnetization augmentation part 24.1840976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 2.2045 1.0110 0.6030 0.1798 0.1271 free energy = -0.495604531269E+03 energy without entropy= -0.495554909649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3960741E-01 (-0.8303293E-01) number of electron 319.9999989 magnetization augmentation part 24.2072215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7689 2.2828 1.1029 0.6994 0.1821 0.2792 0.0669 free energy = -0.495564923861E+03 energy without entropy= -0.495511690475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1032324E+00 (-0.3148802E-01) number of electron 319.9999989 magnetization augmentation part 24.2150113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8199 2.4961 1.2077 0.7416 0.7416 0.1812 0.3054 0.0653 free energy = -0.495461691491E+03 energy without entropy= -0.495397766501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2078467E-01 (-0.3228571E-02) number of electron 319.9999989 magnetization augmentation part 24.2757472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 2.6058 1.2916 0.9337 0.9337 0.6848 0.1813 0.3030 0.0651 free energy = -0.495440906820E+03 energy without entropy= -0.495368578904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1552416E-02 (-0.2280251E-02) number of electron 319.9999989 magnetization augmentation part 24.2675658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 2.8449 1.6200 0.9385 0.9385 0.7635 0.1813 0.3040 0.3040 0.0651 free energy = -0.495442459236E+03 energy without entropy= -0.495368227796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1791483E-02 (-0.2282783E-02) number of electron 319.9999989 magnetization augmentation part 24.3043144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 2.8050 1.6474 1.0219 0.9515 0.6977 0.6977 0.1813 0.3238 0.3238 0.0651 free energy = -0.495440667753E+03 energy without entropy= -0.495368350570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1044720E-02 (-0.1655519E-02) number of electron 319.9999989 magnetization augmentation part 24.2507312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 2.8399 1.9727 1.0288 0.8119 0.8119 0.7402 0.1813 0.3079 0.2967 0.2967 0.0651 free energy = -0.495441712473E+03 energy without entropy= -0.495368695197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1218573E-02 (-0.8982407E-03) number of electron 319.9999989 magnetization augmentation part 24.3133891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 2.7209 1.7801 1.0984 1.0984 0.7667 0.7667 0.3593 0.3593 0.3045 0.1812 0.0651 0.2160 free energy = -0.495440493900E+03 energy without entropy= -0.495369162392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8049123E-03 (-0.8006648E-04) number of electron 319.9999989 magnetization augmentation part 24.2842301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8419 2.6643 2.1957 1.1813 1.1813 0.8515 0.8515 0.4655 0.4655 0.3315 0.3315 0.0651 0.1814 0.1788 free energy = -0.495439688988E+03 energy without entropy= -0.495366532636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1718284E-04 (-0.4295028E-04) number of electron 319.9999989 magnetization augmentation part 24.2845261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 2.7646 2.3374 1.5608 1.2119 0.8791 0.8791 0.7831 0.4453 0.4453 0.3210 0.3210 0.0651 0.1812 0.1857 free energy = -0.495439706171E+03 energy without entropy= -0.495366365988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1369907E-03 (-0.3471436E-05) number of electron 319.9999989 magnetization augmentation part 24.2794479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 2.4344 2.4344 1.6442 1.2734 1.0230 1.0230 0.7987 0.7987 0.4473 0.4473 0.3221 0.3221 0.0651 0.1811 0.1844 free energy = -0.495439843162E+03 energy without entropy= -0.495366499611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8524021E-04 (-0.3291404E-05) number of electron 319.9999989 magnetization augmentation part 24.2923419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 2.4539 2.4539 1.6621 1.1085 1.1085 1.0819 0.8087 0.8087 0.4448 0.4448 0.0651 0.3207 0.3207 0.2908 0.1811 0.1844 free energy = -0.495439757921E+03 energy without entropy= -0.495366815838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6414994E-06 (-0.7395906E-06) number of electron 319.9999989 magnetization augmentation part 24.2923419 magnetization free energy = -0.495439757280E+03 energy without entropy= -0.495366688892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1784 2 -41.1783 3 -44.5924 4 -44.5924 5 -99.4382 6 -96.4709 7 -99.4382 8 -96.4711 9 -79.1449 10 -76.4152 11 -79.1449 12 -76.4149 13 -79.0912 14 -76.3082 15 -79.0912 16 -76.3089 17 -78.9858 18 -76.4157 19 -78.9858 20 -76.4158 21 -79.0700 22 -76.5051 23 -79.0700 24 -76.5044 25 -78.2112 26 -76.8065 27 -78.2112 28 -76.8064 29 -78.2797 30 -76.5725 31 -78.2798 32 -76.5726 33 -77.7850 34 -77.3523 35 -77.7850 36 -77.3523 37 -80.4451 38 -82.0536 39 -80.4451 40 -82.0536 41 -80.2267 42 -81.1851 43 -80.2267 44 -81.1851 45 -81.8926 46 -79.8249 47 -81.8926 48 -79.8249 49 -42.0930 50 -40.0493 51 -42.0930 52 -40.0493 53 -41.9044 54 -40.1706 55 -41.9044 56 -40.1706 57 -41.8333 58 -39.9236 59 -41.8333 60 -39.9237 61 -42.1321 62 -40.0506 63 -42.1321 64 -40.0506 65 -41.8739 66 -40.5468 67 -41.8739 68 -40.5466 69 -40.9438 70 -41.3726 71 -40.9438 72 -41.3726 73 -43.4983 74 -45.4879 75 -43.4983 76 -45.4879 77 -43.3125 78 -45.4663 79 -43.3124 80 -45.4663 81 -43.2443 82 -45.0587 83 -43.2443 84 -45.0587 85 -44.0594 86 -44.2178 87 -44.0594 88 -44.2178 89 -45.4281 90 -43.1541 91 -45.4281 92 -43.1541 93 -45.5254 94 -43.0427 95 -45.5254 96 -43.0427 E-fermi : -2.4826 XC(G=0): -4.4380 alpha+bet : -3.1374 Fermi energy: -2.4826423529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8147 2.00000 2 -27.8034 2.00000 3 -26.6855 2.00000 4 -26.6541 2.00000 5 -26.4582 2.00000 6 -26.4336 2.00000 7 -25.7743 2.00000 8 -25.7701 2.00000 9 -25.0255 2.00000 10 -24.9904 2.00000 11 -24.9886 2.00000 12 -24.9798 2.00000 13 -24.8124 2.00000 14 -24.7980 2.00000 15 -24.3899 2.00000 16 -24.3715 2.00000 17 -23.8330 2.00000 18 -23.7547 2.00000 19 -23.6893 2.00000 20 -23.6617 2.00000 21 -23.4915 2.00000 22 -23.4470 2.00000 23 -23.0038 2.00000 24 -22.9326 2.00000 25 -22.9114 2.00000 26 -22.8797 2.00000 27 -22.4427 2.00000 28 -22.4334 2.00000 29 -21.9958 2.00000 30 -21.9850 2.00000 31 -21.5097 2.00000 32 -21.4335 2.00000 33 -21.2906 2.00000 34 -21.2371 2.00000 35 -20.8462 2.00000 36 -20.8378 2.00000 37 -20.7980 2.00000 38 -20.7736 2.00000 39 -20.6042 2.00000 40 -20.5053 2.00000 41 -14.5797 2.00000 42 -14.5081 2.00000 43 -14.3995 2.00000 44 -14.3501 2.00000 45 -14.0247 2.00000 46 -13.7704 2.00000 47 -13.7025 2.00000 48 -13.6655 2.00000 49 -12.9532 2.00000 50 -12.9136 2.00000 51 -12.8999 2.00000 52 -12.6278 2.00000 53 -12.5035 2.00000 54 -12.4846 2.00000 55 -11.9054 2.00000 56 -11.7668 2.00000 57 -11.6778 2.00000 58 -11.5255 2.00000 59 -11.3177 2.00000 60 -11.2619 2.00000 61 -11.2152 2.00000 62 -11.1430 2.00000 63 -11.0874 2.00000 64 -11.0688 2.00000 65 -10.9824 2.00000 66 -10.9316 2.00000 67 -10.7579 2.00000 68 -10.7239 2.00000 69 -10.6858 2.00000 70 -10.6005 2.00000 71 -10.4544 2.00000 72 -10.3287 2.00000 73 -10.2302 2.00000 74 -10.1432 2.00000 75 -10.0171 2.00000 76 -9.9574 2.00000 77 -9.9539 2.00000 78 -9.7577 2.00000 79 -9.7546 2.00000 80 -9.6891 2.00000 81 -9.5798 2.00000 82 -9.4578 2.00000 83 -9.3428 2.00000 84 -9.2580 2.00000 85 -9.2492 2.00000 86 -9.0177 2.00000 87 -8.9874 2.00000 88 -8.9570 2.00000 89 -8.6275 2.00000 90 -8.5456 2.00000 91 -8.5253 2.00000 92 -8.3938 2.00000 93 -8.3144 2.00000 94 -8.1640 2.00000 95 -8.1311 2.00000 96 -8.1042 2.00000 97 -8.0566 2.00000 98 -7.8581 2.00000 99 -7.8476 2.00000 100 -7.8236 2.00000 101 -7.7555 2.00000 102 -7.7098 2.00000 103 -7.6668 2.00000 104 -7.6078 2.00000 105 -7.4982 2.00000 106 -7.4977 2.00000 107 -7.4535 2.00000 108 -7.4131 2.00000 109 -7.3962 2.00000 110 -7.3632 2.00000 111 -7.3338 2.00000 112 -7.2341 2.00000 113 -7.1894 2.00000 114 -7.0910 2.00000 115 -7.0139 2.00000 116 -6.9564 2.00000 117 -6.8745 2.00000 118 -6.8572 2.00000 119 -6.8149 2.00000 120 -6.6968 2.00000 121 -6.6605 2.00000 122 -6.6199 2.00000 123 -6.4105 2.00000 124 -6.2396 2.00000 125 -6.2285 2.00000 126 -6.0869 2.00000 127 -5.5995 2.00000 128 -5.5716 2.00000 129 -5.4613 2.00000 130 -5.4449 2.00000 131 -5.4160 2.00000 132 -5.3728 2.00000 133 -5.3133 2.00000 134 -5.3101 2.00000 135 -5.1941 2.00000 136 -5.1863 2.00000 137 -4.9719 2.00000 138 -4.7864 2.00000 139 -4.7723 2.00000 140 -4.6990 2.00000 141 -4.6315 2.00000 142 -4.6144 2.00000 143 -4.4626 2.00000 144 -4.4260 2.00000 145 -4.3334 2.00000 146 -4.3016 2.00000 147 -4.2229 2.00000 148 -4.2046 2.00000 149 -4.1350 2.00000 150 -4.0729 2.00000 151 -3.8311 2.00000 152 -3.7023 2.00000 153 -3.4575 2.00000 154 -3.4517 2.00000 155 -2.8850 2.00000 156 -2.6824 2.00000 157 -2.6328 1.99998 158 -2.5683 1.98462 159 -2.5436 1.91542 160 -2.4998 1.37279 161 -2.4932 1.23451 162 -1.6178 0.00000 163 -1.3756 0.00000 164 -0.3260 0.00000 165 -0.0596 0.00000 166 0.5709 0.00000 167 0.6362 0.00000 168 0.7820 0.00000 169 1.1849 0.00000 170 1.3740 0.00000 171 1.4063 0.00000 172 1.7201 0.00000 173 1.7706 0.00000 174 2.1788 0.00000 175 2.2644 0.00000 176 2.3490 0.00000 177 2.4344 0.00000 178 2.5450 0.00000 179 2.9705 0.00000 180 3.0084 0.00000 181 3.1159 0.00000 182 3.1270 0.00000 183 3.1975 0.00000 184 3.3584 0.00000 185 3.4872 0.00000 186 3.5328 0.00000 187 3.6040 0.00000 188 3.7440 0.00000 189 3.7617 0.00000 190 3.7957 0.00000 191 3.9068 0.00000 192 3.9600 0.00000 193 3.9836 0.00000 194 4.0738 0.00000 195 4.0910 0.00000 196 4.1408 0.00000 197 4.2480 0.00000 198 4.2784 0.00000 199 4.3566 0.00000 200 4.4470 0.00000 201 4.5408 0.00000 202 4.6064 0.00000 203 4.7389 0.00000 204 4.7835 0.00000 205 4.8995 0.00000 206 4.9884 0.00000 207 4.9922 0.00000 208 5.0640 0.00000 209 5.1559 0.00000 210 5.1725 0.00000 211 5.2723 0.00000 212 5.3107 0.00000 213 5.3602 0.00000 214 5.3799 0.00000 215 5.4157 0.00000 216 5.4410 0.00000 217 5.6081 0.00000 218 5.6517 0.00000 219 5.6887 0.00000 220 5.7268 0.00000 221 5.7523 0.00000 222 5.7594 0.00000 223 5.8645 0.00000 224 5.9681 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8105 2.00000 2 -27.8048 2.00000 3 -26.6770 2.00000 4 -26.6612 2.00000 5 -26.4523 2.00000 6 -26.4400 2.00000 7 -25.7743 2.00000 8 -25.7721 2.00000 9 -25.0014 2.00000 10 -24.9864 2.00000 11 -24.9819 2.00000 12 -24.9816 2.00000 13 -24.8329 2.00000 14 -24.8244 2.00000 15 -24.4066 2.00000 16 -24.3985 2.00000 17 -23.8227 2.00000 18 -23.7924 2.00000 19 -23.6406 2.00000 20 -23.6082 2.00000 21 -23.4871 2.00000 22 -23.4561 2.00000 23 -23.0233 2.00000 24 -22.9913 2.00000 25 -22.8660 2.00000 26 -22.8458 2.00000 27 -22.4418 2.00000 28 -22.4371 2.00000 29 -21.9955 2.00000 30 -21.9901 2.00000 31 -21.4758 2.00000 32 -21.4330 2.00000 33 -21.2951 2.00000 34 -21.2741 2.00000 35 -20.8414 2.00000 36 -20.8322 2.00000 37 -20.8111 2.00000 38 -20.7921 2.00000 39 -20.5617 2.00000 40 -20.5153 2.00000 41 -14.5668 2.00000 42 -14.5342 2.00000 43 -14.3647 2.00000 44 -14.3430 2.00000 45 -14.0414 2.00000 46 -13.9354 2.00000 47 -13.7071 2.00000 48 -13.6913 2.00000 49 -13.0118 2.00000 50 -12.9438 2.00000 51 -12.7673 2.00000 52 -12.7128 2.00000 53 -12.4525 2.00000 54 -12.3251 2.00000 55 -11.8504 2.00000 56 -11.7731 2.00000 57 -11.6787 2.00000 58 -11.6561 2.00000 59 -11.2738 2.00000 60 -11.2287 2.00000 61 -11.2177 2.00000 62 -11.1199 2.00000 63 -11.0309 2.00000 64 -10.9712 2.00000 65 -10.8840 2.00000 66 -10.8808 2.00000 67 -10.7650 2.00000 68 -10.7417 2.00000 69 -10.7282 2.00000 70 -10.6602 2.00000 71 -10.4471 2.00000 72 -10.4444 2.00000 73 -10.2277 2.00000 74 -10.2177 2.00000 75 -10.0350 2.00000 76 -10.0129 2.00000 77 -9.8503 2.00000 78 -9.8317 2.00000 79 -9.6624 2.00000 80 -9.6368 2.00000 81 -9.5374 2.00000 82 -9.4871 2.00000 83 -9.3179 2.00000 84 -9.2707 2.00000 85 -9.1578 2.00000 86 -9.0465 2.00000 87 -9.0221 2.00000 88 -9.0072 2.00000 89 -8.6087 2.00000 90 -8.5545 2.00000 91 -8.5451 2.00000 92 -8.4339 2.00000 93 -8.2139 2.00000 94 -8.1756 2.00000 95 -8.1463 2.00000 96 -8.1077 2.00000 97 -8.0826 2.00000 98 -7.9643 2.00000 99 -7.9119 2.00000 100 -7.8681 2.00000 101 -7.7568 2.00000 102 -7.6857 2.00000 103 -7.6246 2.00000 104 -7.6009 2.00000 105 -7.5434 2.00000 106 -7.5318 2.00000 107 -7.4125 2.00000 108 -7.3966 2.00000 109 -7.3712 2.00000 110 -7.3406 2.00000 111 -7.3182 2.00000 112 -7.2736 2.00000 113 -7.1321 2.00000 114 -7.0605 2.00000 115 -7.0085 2.00000 116 -6.9605 2.00000 117 -6.9247 2.00000 118 -6.8671 2.00000 119 -6.8120 2.00000 120 -6.7486 2.00000 121 -6.6949 2.00000 122 -6.6758 2.00000 123 -6.3304 2.00000 124 -6.2694 2.00000 125 -6.1545 2.00000 126 -6.0706 2.00000 127 -5.6543 2.00000 128 -5.6363 2.00000 129 -5.5002 2.00000 130 -5.4464 2.00000 131 -5.3910 2.00000 132 -5.3697 2.00000 133 -5.2957 2.00000 134 -5.2902 2.00000 135 -5.1752 2.00000 136 -5.1641 2.00000 137 -4.9448 2.00000 138 -4.8797 2.00000 139 -4.7517 2.00000 140 -4.7107 2.00000 141 -4.6595 2.00000 142 -4.6381 2.00000 143 -4.4527 2.00000 144 -4.4296 2.00000 145 -4.3589 2.00000 146 -4.3459 2.00000 147 -4.2392 2.00000 148 -4.2264 2.00000 149 -4.1298 2.00000 150 -4.0963 2.00000 151 -3.7303 2.00000 152 -3.6855 2.00000 153 -3.4654 2.00000 154 -3.4589 2.00000 155 -2.6704 2.00000 156 -2.6448 2.00000 157 -2.5544 1.95765 158 -2.5430 1.91222 159 -2.5132 1.61249 160 -2.5069 1.50689 161 -2.5033 1.44181 162 -1.6809 0.00000 163 -1.2138 0.00000 164 -0.5882 0.00000 165 -0.4408 0.00000 166 -0.0061 0.00000 167 0.4018 0.00000 168 1.0530 0.00000 169 1.3923 0.00000 170 1.6074 0.00000 171 1.7705 0.00000 172 1.9195 0.00000 173 2.2698 0.00000 174 2.3370 0.00000 175 2.4523 0.00000 176 2.4954 0.00000 177 2.7050 0.00000 178 2.7135 0.00000 179 2.8354 0.00000 180 2.9048 0.00000 181 3.0743 0.00000 182 3.1110 0.00000 183 3.2980 0.00000 184 3.4017 0.00000 185 3.4225 0.00000 186 3.4719 0.00000 187 3.5418 0.00000 188 3.6145 0.00000 189 3.6920 0.00000 190 3.7355 0.00000 191 3.8626 0.00000 192 3.9274 0.00000 193 3.9777 0.00000 194 4.0798 0.00000 195 4.1146 0.00000 196 4.1423 0.00000 197 4.2940 0.00000 198 4.3318 0.00000 199 4.3457 0.00000 200 4.4382 0.00000 201 4.5110 0.00000 202 4.5733 0.00000 203 4.6056 0.00000 204 4.6559 0.00000 205 4.7027 0.00000 206 4.7409 0.00000 207 4.8964 0.00000 208 4.9482 0.00000 209 5.1233 0.00000 210 5.1455 0.00000 211 5.2396 0.00000 212 5.2716 0.00000 213 5.3027 0.00000 214 5.3849 0.00000 215 5.4817 0.00000 216 5.4839 0.00000 217 5.5363 0.00000 218 5.6055 0.00000 219 5.6305 0.00000 220 5.6597 0.00000 221 5.7394 0.00000 222 5.8016 0.00000 223 5.8024 0.00000 224 5.8908 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8091 2.00000 2 -27.8091 2.00000 3 -26.6706 2.00000 4 -26.6706 2.00000 5 -26.4451 2.00000 6 -26.4451 2.00000 7 -25.7723 2.00000 8 -25.7723 2.00000 9 -25.0076 2.00000 10 -25.0076 2.00000 11 -24.9843 2.00000 12 -24.9842 2.00000 13 -24.8050 2.00000 14 -24.8050 2.00000 15 -24.3807 2.00000 16 -24.3807 2.00000 17 -23.7986 2.00000 18 -23.7986 2.00000 19 -23.6783 2.00000 20 -23.6783 2.00000 21 -23.4617 2.00000 22 -23.4617 2.00000 23 -22.9675 2.00000 24 -22.9674 2.00000 25 -22.8970 2.00000 26 -22.8969 2.00000 27 -22.4376 2.00000 28 -22.4376 2.00000 29 -21.9908 2.00000 30 -21.9908 2.00000 31 -21.4718 2.00000 32 -21.4717 2.00000 33 -21.2656 2.00000 34 -21.2655 2.00000 35 -20.8418 2.00000 36 -20.8416 2.00000 37 -20.7882 2.00000 38 -20.7881 2.00000 39 -20.5505 2.00000 40 -20.5504 2.00000 41 -14.5501 2.00000 42 -14.5501 2.00000 43 -14.3700 2.00000 44 -14.3700 2.00000 45 -13.9041 2.00000 46 -13.9041 2.00000 47 -13.6886 2.00000 48 -13.6886 2.00000 49 -12.9630 2.00000 50 -12.9630 2.00000 51 -12.7250 2.00000 52 -12.7250 2.00000 53 -12.4936 2.00000 54 -12.4936 2.00000 55 -11.8367 2.00000 56 -11.8367 2.00000 57 -11.4840 2.00000 58 -11.4840 2.00000 59 -11.4430 2.00000 60 -11.4430 2.00000 61 -11.2000 2.00000 62 -11.1999 2.00000 63 -11.0766 2.00000 64 -11.0766 2.00000 65 -10.9100 2.00000 66 -10.9099 2.00000 67 -10.6983 2.00000 68 -10.6983 2.00000 69 -10.6639 2.00000 70 -10.6639 2.00000 71 -10.3769 2.00000 72 -10.3769 2.00000 73 -10.2654 2.00000 74 -10.2654 2.00000 75 -9.9531 2.00000 76 -9.9531 2.00000 77 -9.8684 2.00000 78 -9.8684 2.00000 79 -9.6908 2.00000 80 -9.6908 2.00000 81 -9.4762 2.00000 82 -9.4761 2.00000 83 -9.2767 2.00000 84 -9.2767 2.00000 85 -9.2196 2.00000 86 -9.2196 2.00000 87 -9.0266 2.00000 88 -9.0266 2.00000 89 -8.5501 2.00000 90 -8.5500 2.00000 91 -8.4767 2.00000 92 -8.4767 2.00000 93 -8.1753 2.00000 94 -8.1753 2.00000 95 -8.0505 2.00000 96 -8.0505 2.00000 97 -7.9252 2.00000 98 -7.9252 2.00000 99 -7.8290 2.00000 100 -7.8290 2.00000 101 -7.7734 2.00000 102 -7.7734 2.00000 103 -7.6834 2.00000 104 -7.6834 2.00000 105 -7.5379 2.00000 106 -7.5379 2.00000 107 -7.4278 2.00000 108 -7.4278 2.00000 109 -7.3772 2.00000 110 -7.3771 2.00000 111 -7.3197 2.00000 112 -7.3197 2.00000 113 -7.1034 2.00000 114 -7.1033 2.00000 115 -7.0296 2.00000 116 -7.0296 2.00000 117 -6.8394 2.00000 118 -6.8394 2.00000 119 -6.7582 2.00000 120 -6.7582 2.00000 121 -6.6442 2.00000 122 -6.6441 2.00000 123 -6.2643 2.00000 124 -6.2642 2.00000 125 -6.1971 2.00000 126 -6.1971 2.00000 127 -5.5849 2.00000 128 -5.5849 2.00000 129 -5.4341 2.00000 130 -5.4341 2.00000 131 -5.3839 2.00000 132 -5.3839 2.00000 133 -5.3161 2.00000 134 -5.3160 2.00000 135 -5.2363 2.00000 136 -5.2363 2.00000 137 -4.8523 2.00000 138 -4.8523 2.00000 139 -4.7388 2.00000 140 -4.7388 2.00000 141 -4.6188 2.00000 142 -4.6187 2.00000 143 -4.4300 2.00000 144 -4.4300 2.00000 145 -4.3191 2.00000 146 -4.3191 2.00000 147 -4.2286 2.00000 148 -4.2286 2.00000 149 -4.1249 2.00000 150 -4.1249 2.00000 151 -3.7507 2.00000 152 -3.7506 2.00000 153 -3.4552 2.00000 154 -3.4551 2.00000 155 -2.6544 2.00000 156 -2.6543 2.00000 157 -2.5555 1.96078 158 -2.5554 1.96034 159 -2.5007 1.38985 160 -2.5006 1.38894 161 -2.4908 1.18329 162 -2.4908 1.18327 163 -0.4178 0.00000 164 -0.4178 0.00000 165 0.1106 0.00000 166 0.1106 0.00000 167 0.5956 0.00000 168 0.5957 0.00000 169 1.1674 0.00000 170 1.1674 0.00000 171 1.4781 0.00000 172 1.4781 0.00000 173 2.1829 0.00000 174 2.1829 0.00000 175 2.3273 0.00000 176 2.3273 0.00000 177 2.8131 0.00000 178 2.8131 0.00000 179 2.9061 0.00000 180 2.9061 0.00000 181 3.0685 0.00000 182 3.0685 0.00000 183 3.2169 0.00000 184 3.2170 0.00000 185 3.4716 0.00000 186 3.4716 0.00000 187 3.6127 0.00000 188 3.6127 0.00000 189 3.7170 0.00000 190 3.7170 0.00000 191 3.8736 0.00000 192 3.8736 0.00000 193 4.0963 0.00000 194 4.0963 0.00000 195 4.2170 0.00000 196 4.2170 0.00000 197 4.3434 0.00000 198 4.3434 0.00000 199 4.3945 0.00000 200 4.3945 0.00000 201 4.5388 0.00000 202 4.5390 0.00000 203 4.7187 0.00000 204 4.7187 0.00000 205 4.9028 0.00000 206 4.9029 0.00000 207 5.0062 0.00000 208 5.0063 0.00000 209 5.1475 0.00000 210 5.1476 0.00000 211 5.2637 0.00000 212 5.2637 0.00000 213 5.3109 0.00000 214 5.3110 0.00000 215 5.4370 0.00000 216 5.4371 0.00000 217 5.4637 0.00000 218 5.4638 0.00000 219 5.6386 0.00000 220 5.6386 0.00000 221 5.7659 0.00000 222 5.7660 0.00000 223 5.8706 0.00000 224 5.8708 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8085 2.00000 2 -27.8067 2.00000 3 -26.6795 2.00000 4 -26.6575 2.00000 5 -26.4609 2.00000 6 -26.4326 2.00000 7 -25.7745 2.00000 8 -25.7721 2.00000 9 -24.9989 2.00000 10 -24.9843 2.00000 11 -24.9841 2.00000 12 -24.9837 2.00000 13 -24.8296 2.00000 14 -24.8271 2.00000 15 -24.4057 2.00000 16 -24.3997 2.00000 17 -23.8235 2.00000 18 -23.7957 2.00000 19 -23.6372 2.00000 20 -23.6067 2.00000 21 -23.4833 2.00000 22 -23.4601 2.00000 23 -23.0155 2.00000 24 -23.0031 2.00000 25 -22.8551 2.00000 26 -22.8542 2.00000 27 -22.4413 2.00000 28 -22.4372 2.00000 29 -21.9947 2.00000 30 -21.9917 2.00000 31 -21.4679 2.00000 32 -21.4376 2.00000 33 -21.3065 2.00000 34 -21.2643 2.00000 35 -20.8395 2.00000 36 -20.8309 2.00000 37 -20.8182 2.00000 38 -20.7898 2.00000 39 -20.5642 2.00000 40 -20.5123 2.00000 41 -14.5697 2.00000 42 -14.5316 2.00000 43 -14.3842 2.00000 44 -14.3278 2.00000 45 -14.0475 2.00000 46 -13.9112 2.00000 47 -13.7203 2.00000 48 -13.6868 2.00000 49 -13.0223 2.00000 50 -12.9133 2.00000 51 -12.8563 2.00000 52 -12.6852 2.00000 53 -12.4281 2.00000 54 -12.2843 2.00000 55 -11.8144 2.00000 56 -11.8045 2.00000 57 -11.5869 2.00000 58 -11.5105 2.00000 59 -11.5080 2.00000 60 -11.4285 2.00000 61 -11.2251 2.00000 62 -11.1996 2.00000 63 -10.9950 2.00000 64 -10.9652 2.00000 65 -10.8623 2.00000 66 -10.8090 2.00000 67 -10.7941 2.00000 68 -10.6969 2.00000 69 -10.6185 2.00000 70 -10.5986 2.00000 71 -10.5125 2.00000 72 -10.3833 2.00000 73 -10.2419 2.00000 74 -10.2101 2.00000 75 -10.0174 2.00000 76 -9.9823 2.00000 77 -9.9187 2.00000 78 -9.8486 2.00000 79 -9.6348 2.00000 80 -9.5886 2.00000 81 -9.5632 2.00000 82 -9.4201 2.00000 83 -9.3370 2.00000 84 -9.3214 2.00000 85 -9.2411 2.00000 86 -9.1248 2.00000 87 -9.1064 2.00000 88 -8.9144 2.00000 89 -8.5946 2.00000 90 -8.5945 2.00000 91 -8.5627 2.00000 92 -8.4150 2.00000 93 -8.2222 2.00000 94 -8.1414 2.00000 95 -8.0868 2.00000 96 -8.0258 2.00000 97 -7.9543 2.00000 98 -7.9498 2.00000 99 -7.9207 2.00000 100 -7.8730 2.00000 101 -7.7539 2.00000 102 -7.7141 2.00000 103 -7.7045 2.00000 104 -7.6566 2.00000 105 -7.5844 2.00000 106 -7.5076 2.00000 107 -7.4481 2.00000 108 -7.4238 2.00000 109 -7.3772 2.00000 110 -7.3081 2.00000 111 -7.2988 2.00000 112 -7.2107 2.00000 113 -7.1626 2.00000 114 -7.0930 2.00000 115 -7.0213 2.00000 116 -6.9827 2.00000 117 -6.9228 2.00000 118 -6.8465 2.00000 119 -6.8344 2.00000 120 -6.7247 2.00000 121 -6.7178 2.00000 122 -6.6640 2.00000 123 -6.2963 2.00000 124 -6.2376 2.00000 125 -6.1555 2.00000 126 -6.1272 2.00000 127 -5.6447 2.00000 128 -5.6373 2.00000 129 -5.4712 2.00000 130 -5.4463 2.00000 131 -5.3975 2.00000 132 -5.3557 2.00000 133 -5.3078 2.00000 134 -5.2814 2.00000 135 -5.2069 2.00000 136 -5.1623 2.00000 137 -4.9331 2.00000 138 -4.8858 2.00000 139 -4.7496 2.00000 140 -4.7254 2.00000 141 -4.6464 2.00000 142 -4.6136 2.00000 143 -4.4596 2.00000 144 -4.4592 2.00000 145 -4.3575 2.00000 146 -4.3365 2.00000 147 -4.2537 2.00000 148 -4.2340 2.00000 149 -4.1825 2.00000 150 -4.0027 2.00000 151 -3.7732 2.00000 152 -3.6658 2.00000 153 -3.4829 2.00000 154 -3.4397 2.00000 155 -2.6758 2.00000 156 -2.6438 1.99999 157 -2.5492 1.94022 158 -2.5422 1.90790 159 -2.5073 1.51373 160 -2.5022 1.42022 161 -2.1972 0.00000 162 -2.1361 0.00000 163 -1.1783 0.00000 164 -0.9200 0.00000 165 -0.0021 0.00000 166 0.1982 0.00000 167 0.7378 0.00000 168 0.9401 0.00000 169 1.4695 0.00000 170 1.5740 0.00000 171 1.6941 0.00000 172 1.7819 0.00000 173 1.8693 0.00000 174 1.9908 0.00000 175 2.3853 0.00000 176 2.4590 0.00000 177 2.5693 0.00000 178 2.7449 0.00000 179 2.7739 0.00000 180 2.8576 0.00000 181 3.1970 0.00000 182 3.2266 0.00000 183 3.2815 0.00000 184 3.3416 0.00000 185 3.5660 0.00000 186 3.6016 0.00000 187 3.6425 0.00000 188 3.6821 0.00000 189 3.7463 0.00000 190 3.7720 0.00000 191 3.8888 0.00000 192 3.9512 0.00000 193 3.9851 0.00000 194 4.0278 0.00000 195 4.1646 0.00000 196 4.2472 0.00000 197 4.3920 0.00000 198 4.4452 0.00000 199 4.4802 0.00000 200 4.4846 0.00000 201 4.5491 0.00000 202 4.6081 0.00000 203 4.6817 0.00000 204 4.7174 0.00000 205 4.7679 0.00000 206 4.7712 0.00000 207 4.8588 0.00000 208 4.9589 0.00000 209 5.0352 0.00000 210 5.0445 0.00000 211 5.1046 0.00000 212 5.1606 0.00000 213 5.3593 0.00000 214 5.4055 0.00000 215 5.4423 0.00000 216 5.4604 0.00000 217 5.5113 0.00000 218 5.5676 0.00000 219 5.6347 0.00000 220 5.6958 0.00000 221 5.7162 0.00000 222 5.7529 0.00000 223 5.8604 0.00000 224 5.9088 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.004 0.000 0.000 0.009 0.000 9.672 30.904 0.001 0.017 0.001 0.001 0.033 0.001 0.000 0.001 6.943 0.001 -0.000 10.369 0.001 -0.001 0.004 0.017 0.001 6.942 0.001 0.001 10.368 0.001 0.000 0.001 -0.000 0.001 6.942 -0.001 0.001 10.368 0.000 0.001 10.369 0.001 -0.001 14.576 0.002 -0.001 0.009 0.033 0.001 10.368 0.001 0.002 14.574 0.001 0.000 0.001 -0.001 0.001 10.368 -0.001 0.001 14.573 -0.000 -0.001 0.000 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.009 0.001 0.000 0.010 0.001 0.000 -0.000 -0.000 -0.000 0.011 -0.000 -0.000 0.012 -0.000 0.000 0.001 0.000 0.000 0.010 0.000 0.000 0.011 -0.001 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.914 -0.046 -0.002 -0.018 -0.001 0.000 0.003 0.000 0.006 0.006 0.001 0.003 0.007 -0.046 0.003 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.002 -0.000 0.105 0.002 0.003 -0.012 -0.000 -0.001 -0.002 0.000 -0.001 -0.001 -0.003 -0.018 0.000 0.002 0.110 0.001 -0.000 -0.012 -0.000 -0.001 -0.001 -0.001 0.003 -0.004 -0.001 0.000 0.003 0.001 0.114 -0.001 -0.000 -0.013 -0.003 -0.001 0.003 -0.007 -0.000 0.000 0.000 -0.012 -0.000 -0.001 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.000 -0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.000 0.001 0.000 0.006 -0.000 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.018 0.007 0.003 0.011 0.012 0.006 -0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 0.007 0.013 0.004 0.005 0.015 0.001 0.000 -0.001 -0.001 0.003 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012 0.003 -0.000 -0.001 0.003 -0.007 0.000 -0.000 0.001 0.011 0.005 -0.013 0.047 0.000 0.007 -0.000 -0.003 -0.004 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289738 Edisp (eV): -4.96066 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77318.33067 77439.73365-83661.48030 -325.02168 1112.28484 391.35084 Hartree 82250.46307 82550.47119-76447.88560 -171.46119 513.38217 198.16247 E(xc) -1468.09813 -1469.81102 -1470.31227 -0.97228 3.47283 0.88346 Local ************************155833.90014 457.50781 -1465.98052 -536.49849 n-local -844.99062 -844.09739 -848.20089 0.55120 4.83654 1.41495 augment 207.67832 213.70623 214.62041 2.51551 -10.68318 -3.56310 Kinetic 6069.70340 6155.73655 6171.22253 35.98879 -157.94467 -52.02060 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81278 -6.97909 -6.23838 0.03296 0.14294 -0.01728 ------------------------------------------------------------------------------------- Total -0.35440 0.84154 -1.63572 -0.85888 -0.48903 -0.28775 in kB -0.30592 0.72642 -1.41196 -0.74139 -0.42213 -0.24839 external pressure = -0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.196E+00 -.113E+01 0.137E+03 0.138E+00 0.107E+01 -.138E+03 0.410E-01 0.490E-01 0.624E+00 -.971E-04 0.467E-03 0.970E-02 -.196E+00 -.113E+01 0.137E+03 0.138E+00 0.107E+01 -.138E+03 0.410E-01 0.490E-01 0.624E+00 -.184E-03 -.275E-03 0.971E-02 -.137E+01 0.192E+01 -.287E+03 0.814E+00 -.167E+01 0.286E+03 0.496E+00 -.949E-01 0.642E+00 0.422E-04 0.852E-04 0.475E-02 -.137E+01 0.192E+01 -.287E+03 0.814E+00 -.167E+01 0.286E+03 0.496E+00 -.949E-01 0.642E+00 0.440E-04 0.700E-04 0.474E-02 -.324E+01 -.120E+02 -.271E+03 0.274E+01 0.126E+02 0.268E+03 0.451E+00 -.593E+00 0.342E+01 -.555E-05 0.164E-03 0.322E-01 0.222E+01 0.110E+02 0.986E+03 -.293E+01 -.113E+02 -.990E+03 0.743E+00 0.236E+00 0.410E+01 -.994E-02 -.795E-02 0.179E-01 -.324E+01 -.120E+02 -.271E+03 0.274E+01 0.126E+02 0.268E+03 0.451E+00 -.593E+00 0.342E+01 -.282E-04 -.865E-04 0.321E-01 0.221E+01 0.110E+02 0.986E+03 -.293E+01 -.113E+02 -.990E+03 0.743E+00 0.236E+00 0.410E+01 -.249E-02 -.706E-03 0.244E-01 -.152E+03 0.134E+03 -.368E+03 0.180E+03 -.161E+03 0.376E+03 -.283E+02 0.274E+02 -.768E+01 0.975E-04 0.586E-05 0.320E-01 0.220E+03 -.170E+03 0.110E+04 -.254E+03 0.202E+03 -.112E+04 0.336E+02 -.311E+02 0.140E+02 -.968E-02 0.100E-01 0.117E-01 -.152E+03 0.134E+03 -.368E+03 0.180E+03 -.161E+03 0.376E+03 -.283E+02 0.274E+02 -.768E+01 0.744E-05 0.973E-05 0.323E-01 0.220E+03 -.170E+03 0.110E+04 -.254E+03 0.202E+03 -.112E+04 0.336E+02 -.311E+02 0.140E+02 -.525E-02 0.112E-02 0.105E-01 0.102E+01 -.150E+03 -.656E+03 -.122E+01 0.176E+03 0.684E+03 0.220E+00 -.269E+02 -.277E+02 -.663E-06 0.315E-03 0.307E-01 -.879E+01 0.214E+03 0.126E+04 0.104E+02 -.249E+03 -.130E+04 -.159E+01 0.358E+02 0.378E+02 -.186E-02 -.539E-02 0.199E-02 0.102E+01 -.150E+03 -.656E+03 -.122E+01 0.176E+03 0.684E+03 0.220E+00 -.269E+02 -.277E+02 -.131E-04 0.147E-03 0.307E-01 -.879E+01 0.214E+03 0.126E+04 0.104E+02 -.249E+03 -.130E+04 -.159E+01 0.358E+02 0.378E+02 0.302E-03 -.115E-01 -.324E-02 -.646E+02 -.117E+03 0.250E+03 0.748E+02 0.137E+03 -.292E+03 -.101E+02 -.191E+02 0.417E+02 -.649E-05 0.307E-03 0.316E-01 0.641E+02 0.112E+03 0.552E+03 -.726E+02 -.128E+03 -.519E+03 0.863E+01 0.159E+02 -.326E+02 -.288E-02 -.397E-02 0.271E-01 -.646E+02 -.117E+03 0.250E+03 0.748E+02 0.137E+03 -.292E+03 -.101E+02 -.191E+02 0.417E+02 0.702E-04 -.575E-03 0.319E-01 0.641E+02 0.112E+03 0.552E+03 -.726E+02 -.128E+03 -.519E+03 0.863E+01 0.159E+02 -.326E+02 -.307E-02 -.630E-02 0.354E-01 0.210E+03 0.977E+02 -.235E+03 -.248E+03 -.118E+03 0.233E+03 0.379E+02 0.201E+02 0.249E+01 0.201E-04 0.881E-04 0.329E-01 -.270E+03 -.100E+03 0.995E+03 0.310E+03 0.118E+03 -.997E+03 -.405E+02 -.182E+02 0.220E+01 0.185E-02 0.835E-03 0.155E-01 0.210E+03 0.977E+02 -.235E+03 -.248E+03 -.118E+03 0.233E+03 0.379E+02 0.201E+02 0.249E+01 -.177E-03 -.432E-04 0.325E-01 -.270E+03 -.100E+03 0.995E+03 0.310E+03 0.118E+03 -.997E+03 -.405E+02 -.182E+02 0.220E+01 0.110E-01 0.764E-02 0.176E-01 -.245E+02 -.343E+02 0.211E+03 0.125E+02 0.408E+02 -.247E+03 0.119E+02 -.663E+01 0.353E+02 0.559E-03 0.581E-03 0.302E-01 0.256E+02 0.386E+02 0.606E+03 -.148E+02 -.453E+02 -.576E+03 -.107E+02 0.657E+01 -.301E+02 -.324E-02 0.262E-02 0.265E-01 -.245E+02 -.343E+02 0.211E+03 0.125E+02 0.408E+02 -.247E+03 0.119E+02 -.663E+01 0.353E+02 -.292E-03 -.254E-03 0.313E-01 0.256E+02 0.386E+02 0.606E+03 -.148E+02 -.453E+02 -.576E+03 -.107E+02 0.657E+01 -.301E+02 0.732E-03 -.308E-02 0.263E-01 -.329E+02 0.438E+02 0.351E+02 0.659E+02 -.574E+02 -.455E+02 -.330E+02 0.133E+02 0.106E+02 0.219E-04 -.473E-03 0.317E-01 0.385E+02 -.560E+02 0.782E+03 -.699E+02 0.691E+02 -.775E+03 0.315E+02 -.133E+02 -.653E+01 -.242E-02 0.185E-02 0.244E-01 -.329E+02 0.438E+02 0.351E+02 0.659E+02 -.574E+02 -.455E+02 -.330E+02 0.133E+02 0.106E+02 -.365E-03 0.370E-03 0.315E-01 0.385E+02 -.560E+02 0.782E+03 -.699E+02 0.691E+02 -.775E+03 0.315E+02 -.133E+02 -.653E+01 0.177E-02 0.585E-02 0.233E-01 0.523E+02 -.703E+01 0.270E+03 -.696E+02 0.365E+02 -.276E+03 0.170E+02 -.296E+02 0.520E+01 -.125E-03 0.113E-02 0.323E-01 -.541E+02 0.725E+01 0.555E+03 0.695E+02 -.379E+02 -.556E+03 -.157E+02 0.305E+02 0.658E+00 0.192E-02 -.565E-03 0.287E-01 0.523E+02 -.703E+01 0.270E+03 -.696E+02 0.365E+02 -.276E+03 0.170E+02 -.296E+02 0.520E+01 -.925E-03 -.865E-03 0.297E-01 -.541E+02 0.725E+01 0.555E+03 0.695E+02 -.379E+02 -.556E+03 -.157E+02 0.305E+02 0.658E+00 0.225E-02 0.184E-03 0.294E-01 -.130E+02 0.578E+01 -.789E+03 0.360E+01 -.928E+01 0.820E+03 0.948E+01 0.368E+01 -.308E+02 0.439E-04 -.294E-03 0.235E-01 -.286E+02 0.588E+01 -.968E+03 0.170E+02 -.242E+01 0.931E+03 0.116E+02 -.346E+01 0.368E+02 0.298E-02 -.123E-02 0.117E-01 -.130E+02 0.578E+01 -.789E+03 0.360E+01 -.928E+01 0.820E+03 0.948E+01 0.368E+01 -.308E+02 0.215E-04 -.363E-03 0.235E-01 -.286E+02 0.588E+01 -.968E+03 0.170E+02 -.242E+01 0.931E+03 0.116E+02 -.346E+01 0.368E+02 0.297E-02 -.124E-02 0.116E-01 -.626E+01 0.236E+01 -.732E+03 0.361E+02 -.168E+02 0.727E+03 -.300E+02 0.141E+02 0.460E+01 -.381E-03 0.575E-03 0.244E-01 0.472E+01 0.155E+01 -.102E+04 0.280E+02 0.998E+01 0.102E+04 -.325E+02 -.119E+02 -.317E-02 -.208E-02 0.130E-02 0.777E-02 -.626E+01 0.236E+01 -.732E+03 0.361E+02 -.168E+02 0.727E+03 -.300E+02 0.141E+02 0.460E+01 -.408E-03 0.642E-03 0.244E-01 0.472E+01 0.155E+01 -.102E+04 0.280E+02 0.998E+01 0.102E+04 -.325E+02 -.119E+02 -.317E-02 -.209E-02 0.131E-02 0.781E-02 -.162E+01 -.235E+02 -.106E+04 0.212E+01 0.221E+02 0.103E+04 -.614E+00 0.141E+01 0.364E+02 -.220E-02 0.156E-02 -.345E-02 -.722E+01 0.154E+02 -.546E+03 0.849E+01 -.146E+02 0.576E+03 -.121E+01 -.787E+00 -.308E+02 0.238E-03 -.250E-03 0.289E-01 -.162E+01 -.235E+02 -.106E+04 0.212E+01 0.221E+02 0.103E+04 -.614E+00 0.141E+01 0.364E+02 -.220E-02 0.157E-02 -.345E-02 -.722E+01 0.154E+02 -.546E+03 0.849E+01 -.146E+02 0.576E+03 -.121E+01 -.787E+00 -.308E+02 0.226E-03 -.185E-03 0.291E-01 0.204E+01 -.311E+02 -.491E+02 -.402E+01 0.356E+02 0.557E+02 0.205E+01 -.447E+01 -.652E+01 0.427E-04 0.611E-04 0.526E-02 0.125E+01 0.295E+02 0.184E+03 0.386E+00 -.335E+02 -.190E+03 -.177E+01 0.404E+01 0.617E+01 -.131E-02 0.128E-02 0.468E-02 0.204E+01 -.311E+02 -.491E+02 -.402E+01 0.356E+02 0.557E+02 0.205E+01 -.447E+01 -.652E+01 -.251E-04 0.562E-05 0.538E-02 0.125E+01 0.295E+02 0.184E+03 0.386E+00 -.335E+02 -.190E+03 -.177E+01 0.404E+01 0.617E+01 -.281E-03 -.184E-03 0.418E-02 -.478E+02 0.235E+02 0.132E+02 0.538E+02 -.283E+02 -.119E+02 -.602E+01 0.492E+01 -.145E+01 0.109E-03 0.810E-04 0.506E-02 0.455E+02 -.207E+02 0.124E+03 -.513E+02 0.255E+02 -.125E+03 0.578E+01 -.468E+01 0.166E+01 -.502E-03 0.383E-04 0.406E-02 -.478E+02 0.235E+02 0.132E+02 0.538E+02 -.283E+02 -.119E+02 -.602E+01 0.492E+01 -.145E+01 0.909E-05 -.919E-04 0.525E-02 0.455E+02 -.207E+02 0.124E+03 -.513E+02 0.255E+02 -.125E+03 0.578E+01 -.468E+01 0.166E+01 0.538E-03 -.113E-02 0.477E-02 0.450E+02 0.279E+02 0.208E+02 -.515E+02 -.318E+02 -.218E+02 0.669E+01 0.397E+01 0.862E+00 0.293E-04 -.101E-03 0.518E-02 -.417E+02 -.284E+02 0.117E+03 0.485E+02 0.324E+02 -.117E+03 -.659E+01 -.389E+01 -.566E+00 -.429E-03 -.151E-03 0.442E-02 0.450E+02 0.279E+02 0.208E+02 -.515E+02 -.318E+02 -.218E+02 0.669E+01 0.397E+01 0.862E+00 -.633E-04 0.654E-04 0.514E-02 -.417E+02 -.284E+02 0.117E+03 0.485E+02 0.324E+02 -.117E+03 -.659E+01 -.389E+01 -.566E+00 0.657E-03 0.590E-03 0.390E-02 0.178E+02 -.392E+02 -.456E+02 -.194E+02 0.461E+02 0.498E+02 0.142E+01 -.680E+01 -.420E+01 0.142E-04 -.303E-04 0.538E-02 -.181E+02 0.347E+02 0.181E+03 0.194E+02 -.410E+02 -.185E+03 -.138E+01 0.639E+01 0.421E+01 -.323E-03 0.146E-02 0.381E-02 0.178E+02 -.392E+02 -.456E+02 -.194E+02 0.461E+02 0.498E+02 0.142E+01 -.680E+01 -.420E+01 -.373E-04 0.406E-04 0.530E-02 -.181E+02 0.347E+02 0.181E+03 0.194E+02 -.410E+02 -.185E+03 -.138E+01 0.639E+01 0.421E+01 0.566E-03 0.223E-02 0.371E-02 -.268E+02 0.224E+02 -.236E+02 0.321E+02 -.247E+02 0.300E+02 -.506E+01 0.215E+01 -.639E+01 -.383E-05 0.847E-04 0.532E-02 0.207E+02 -.206E+02 0.160E+03 -.249E+02 0.224E+02 -.166E+03 0.447E+01 -.187E+01 0.596E+01 0.915E-03 -.371E-03 0.540E-02 -.268E+02 0.224E+02 -.236E+02 0.321E+02 -.247E+02 0.300E+02 -.506E+01 0.215E+01 -.639E+01 -.140E-03 -.435E-04 0.506E-02 0.207E+02 -.206E+02 0.160E+03 -.249E+02 0.224E+02 -.166E+03 0.447E+01 -.187E+01 0.596E+01 0.123E-02 0.538E-05 0.538E-02 0.151E+02 0.511E+02 0.967E+02 -.163E+02 -.567E+02 -.102E+03 0.121E+01 0.576E+01 0.490E+01 -.107E-03 0.131E-03 0.564E-02 -.160E+02 -.552E+02 0.386E+02 0.174E+02 0.619E+02 -.336E+02 -.133E+01 -.650E+01 -.518E+01 0.208E-03 -.422E-04 0.485E-02 0.151E+02 0.511E+02 0.967E+02 -.163E+02 -.567E+02 -.102E+03 0.121E+01 0.576E+01 0.490E+01 -.330E-03 -.228E-03 0.471E-02 -.160E+02 -.552E+02 0.386E+02 0.174E+02 0.619E+02 -.336E+02 -.133E+01 -.650E+01 -.518E+01 0.209E-03 0.216E-03 0.491E-02 0.243E+02 -.310E+02 -.600E+02 -.270E+02 0.355E+02 0.546E+02 0.267E+01 -.454E+01 0.524E+01 0.145E-04 -.389E-04 0.458E-02 0.283E+02 0.529E+02 -.233E+03 -.314E+02 -.577E+02 0.238E+03 0.303E+01 0.491E+01 -.543E+01 0.858E-03 0.463E-03 -.147E-02 0.243E+02 -.310E+02 -.600E+02 -.270E+02 0.355E+02 0.546E+02 0.267E+01 -.454E+01 0.524E+01 0.943E-05 -.537E-04 0.459E-02 0.283E+02 0.529E+02 -.233E+03 -.314E+02 -.577E+02 0.238E+03 0.303E+01 0.491E+01 -.543E+01 0.858E-03 0.463E-03 -.147E-02 -.458E+02 0.204E+02 -.953E+02 0.517E+02 -.235E+02 0.921E+02 -.572E+01 0.302E+01 0.298E+01 -.189E-04 -.127E-04 0.427E-02 -.711E+02 -.363E+02 -.204E+03 0.777E+02 0.397E+02 0.207E+03 -.641E+01 -.344E+01 -.310E+01 -.743E-03 -.654E-03 -.384E-03 -.458E+02 0.204E+02 -.953E+02 0.517E+02 -.235E+02 0.921E+02 -.572E+01 0.302E+01 0.298E+01 -.245E-04 -.292E-04 0.427E-02 -.711E+02 -.363E+02 -.204E+03 0.777E+02 0.397E+02 0.207E+03 -.641E+01 -.344E+01 -.310E+01 -.744E-03 -.656E-03 -.388E-03 0.470E+02 0.133E+02 -.827E+02 -.529E+02 -.159E+02 0.788E+02 0.592E+01 0.257E+01 0.372E+01 0.356E-04 0.476E-04 0.443E-02 0.708E+02 -.298E+02 -.213E+03 -.777E+02 0.326E+02 0.217E+03 0.665E+01 -.285E+01 -.399E+01 0.381E-03 -.776E-04 -.758E-03 0.470E+02 0.133E+02 -.827E+02 -.529E+02 -.159E+02 0.788E+02 0.592E+01 0.257E+01 0.372E+01 0.307E-04 0.656E-04 0.442E-02 0.708E+02 -.298E+02 -.213E+03 -.777E+02 0.326E+02 0.217E+03 0.665E+01 -.285E+01 -.399E+01 0.381E-03 -.767E-04 -.754E-03 0.170E+02 -.560E+02 -.162E+03 -.189E+02 0.634E+02 0.166E+03 0.183E+01 -.718E+01 -.348E+01 0.157E-04 -.876E-04 0.331E-02 0.112E+02 0.541E+02 -.134E+03 -.127E+02 -.604E+02 0.131E+03 0.156E+01 0.648E+01 0.338E+01 -.932E-04 0.243E-03 0.197E-02 0.170E+02 -.560E+02 -.162E+03 -.189E+02 0.634E+02 0.166E+03 0.183E+01 -.718E+01 -.348E+01 0.128E-04 -.822E-04 0.330E-02 0.112E+02 0.541E+02 -.134E+03 -.127E+02 -.604E+02 0.131E+03 0.156E+01 0.648E+01 0.338E+01 -.944E-04 0.242E-03 0.198E-02 0.701E+02 -.114E+02 -.224E+03 -.766E+02 0.123E+02 0.228E+03 0.669E+01 -.962E+00 -.417E+01 0.637E-03 0.141E-03 -.348E-02 0.401E+02 0.739E+01 -.306E+02 -.465E+02 -.835E+01 0.264E+02 0.647E+01 0.966E+00 0.421E+01 0.125E-04 -.403E-04 0.505E-02 0.701E+02 -.114E+02 -.224E+03 -.766E+02 0.123E+02 0.228E+03 0.669E+01 -.962E+00 -.417E+01 0.636E-03 0.141E-03 -.348E-02 0.401E+02 0.739E+01 -.306E+02 -.465E+02 -.835E+01 0.264E+02 0.647E+01 0.966E+00 0.421E+01 0.151E-05 -.278E-04 0.510E-02 -.691E+02 -.725E+01 -.228E+03 0.757E+02 0.779E+01 0.233E+03 -.669E+01 -.490E+00 -.468E+01 -.118E-02 -.101E-03 -.365E-02 -.389E+02 0.523E+01 -.306E+02 0.450E+02 -.569E+01 0.261E+02 -.619E+01 0.473E+00 0.448E+01 0.317E-04 -.329E-04 0.515E-02 -.691E+02 -.725E+01 -.228E+03 0.757E+02 0.779E+01 0.233E+03 -.669E+01 -.490E+00 -.468E+01 -.118E-02 -.101E-03 -.365E-02 -.389E+02 0.523E+01 -.306E+02 0.450E+02 -.569E+01 0.261E+02 -.619E+01 0.473E+00 0.448E+01 0.251E-04 -.495E-04 0.510E-02 ----------------------------------------------------------------------------------------------- 0.627E+02 -.105E+02 -.139E+03 -.119E-11 0.116E-12 -.527E-11 -.626E+02 0.105E+02 0.138E+03 -.244E-01 -.120E-02 0.119E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00077 -0.00001 15.27942 -0.016995 -0.015109 -0.826525 3.60447 4.95028 15.27942 -0.016995 -0.015109 -0.826525 6.76750 8.91253 21.25737 -0.068286 0.153616 -0.935578 3.16226 3.96223 21.25737 -0.068286 0.153616 -0.935578 3.21888 8.12581 18.21376 -0.044138 0.026118 1.054247 3.98440 1.77824 12.33049 0.018725 -0.044422 0.346472 6.82411 3.17551 18.21376 -0.044138 0.026118 1.054247 0.37916 6.72853 12.33049 0.018725 -0.044422 0.346472 0.68176 2.16657 18.54863 -0.062776 0.102102 0.263657 6.53773 7.72822 12.05309 -0.042543 0.181002 0.066336 4.28700 7.11687 18.54863 -0.062776 0.102102 0.263657 2.93249 2.77792 12.05309 -0.042543 0.181002 0.066336 3.17962 9.15512 19.32596 0.019661 -0.174352 0.007985 4.03075 0.75903 11.28468 0.042329 -0.082507 -0.086959 6.78485 4.20482 19.32596 0.019661 -0.174352 0.007985 0.42552 5.70932 11.28468 0.042329 -0.082507 -0.086959 3.53582 8.76935 16.93554 0.173292 0.224002 -0.273333 3.67355 1.12301 13.68410 0.111108 0.052467 0.219665 7.14106 3.81906 16.93554 0.173292 0.224002 -0.273333 0.06832 6.07330 13.68410 0.111108 0.052467 0.219665 1.89633 7.44699 18.13133 -0.027365 0.037438 0.318073 5.31469 2.45555 12.47109 -0.071140 0.028421 0.209589 5.50157 2.49669 18.13133 -0.027365 0.037438 0.318073 1.70945 7.40584 12.47109 -0.071140 0.028421 0.209589 1.58956 0.70777 16.39532 0.010217 -0.139157 -0.028495 5.62273 9.19394 14.20834 0.052134 -0.195241 -0.032343 5.19480 5.65807 16.39532 0.010217 -0.139157 -0.028495 2.01749 4.24365 14.20834 0.052134 -0.195241 -0.032343 2.37519 5.00168 16.96518 0.032419 -0.252011 0.271938 4.83356 4.89748 13.63941 0.052100 -0.239783 0.277522 5.98042 0.05138 16.96518 0.032419 -0.252011 0.271938 1.22833 9.84777 13.63941 0.052100 -0.239783 0.277522 0.40248 7.92908 15.80186 -0.364144 -0.125785 -0.202503 6.80992 1.97294 14.80742 -0.351389 -0.191485 -0.038052 4.00772 2.97879 15.80186 -0.364144 -0.125785 -0.202503 3.20468 6.92323 14.80742 -0.351389 -0.191485 -0.038052 1.05654 0.31399 20.54294 0.021406 0.183473 0.092158 1.06376 7.60678 22.02270 0.035454 0.011949 0.158724 4.66178 5.26428 20.54294 0.021406 0.183473 0.092158 4.66900 2.65649 22.02270 0.035454 0.011949 0.158724 1.77562 5.28536 20.53181 -0.150529 -0.320290 0.145816 1.76998 2.64160 22.03448 0.201243 -0.393357 0.022984 5.38085 0.33506 20.53181 -0.150529 -0.320290 0.145816 5.37521 7.59190 22.03448 0.201243 -0.393357 0.022984 3.18561 5.10981 22.98238 -0.115006 0.071140 -0.003529 3.18265 2.81324 19.57738 0.049794 -0.047462 -0.028406 6.79084 0.15952 22.98238 -0.115006 0.071140 -0.003529 6.78789 7.76354 19.57738 0.049794 -0.047462 -0.028406 1.36050 1.22481 17.19144 0.039933 0.081012 0.117788 5.85087 8.67186 13.38942 -0.102193 0.072420 0.076275 4.96574 6.17510 17.19144 0.039933 0.081012 0.117788 2.24563 3.72156 13.38942 -0.102193 0.072420 0.076275 2.33314 0.09913 16.60885 -0.051779 0.119097 -0.119175 4.87504 9.80418 13.97593 -0.041831 0.089747 -0.123210 5.93837 5.04943 16.60885 -0.051779 0.119097 -0.119175 1.26980 4.85389 13.97593 -0.041831 0.089747 -0.123210 1.51743 4.51958 16.87396 0.150545 0.096526 -0.168086 5.69523 5.38307 13.70999 0.091301 0.114046 -0.184342 5.12267 9.46988 16.87396 0.150545 0.096526 -0.168086 2.08999 0.43277 13.70999 0.091301 0.114046 -0.184342 2.18478 5.81824 17.46882 -0.095769 0.103768 -0.049767 5.02549 4.08054 13.11498 -0.057889 0.106845 -0.092346 5.79002 0.86795 17.46882 -0.095769 0.103768 -0.049767 1.42026 9.03084 13.11498 -0.057889 0.106845 -0.092346 0.98711 7.66300 16.52681 0.218108 -0.151935 0.064586 6.22080 2.23817 14.05064 0.223985 -0.123169 -0.074995 4.59234 2.71270 16.52681 0.218108 -0.151935 0.064586 2.61557 7.18847 14.05064 0.223985 -0.123169 -0.074995 0.26561 7.16514 15.17769 0.053849 0.156626 -0.157814 6.94430 2.73007 15.39973 0.058356 0.204498 -0.161065 3.87084 2.21484 15.17769 0.053849 0.156626 -0.157814 3.33907 7.68036 15.39973 0.058356 0.204498 -0.161065 0.70522 0.92407 19.82783 0.012349 0.000297 -0.064685 0.70577 7.00213 22.71427 -0.100023 0.058574 0.086355 4.31045 5.87436 19.82783 0.012349 0.000297 -0.064685 4.31101 2.05184 22.71427 -0.100023 0.058574 0.086355 1.86353 9.79041 20.11137 0.102668 -0.069956 -0.184913 1.85663 8.02659 22.43028 0.122675 0.015033 0.006459 5.46876 4.84012 20.11137 0.102668 -0.069956 -0.184913 5.46187 3.07629 22.43028 0.122675 0.015033 0.006459 0.96822 4.95241 20.04408 0.007170 -0.050524 -0.166293 0.97643 2.96308 22.49673 -0.221681 0.011090 0.077527 4.57346 0.00211 20.04408 0.007170 -0.050524 -0.166293 4.58166 7.91338 22.49673 -0.221681 0.011090 0.077527 1.54034 6.13614 20.95115 0.003011 0.127657 -0.163032 1.53743 1.77636 21.58752 -0.015858 0.139787 -0.114068 5.14557 1.18584 20.95115 0.003011 0.127657 -0.163032 5.14266 6.72666 21.58752 -0.015858 0.139787 -0.114068 2.36941 5.22857 23.51900 0.183178 -0.026589 0.162607 2.36486 2.69144 19.02990 0.050191 0.015354 0.006062 5.97465 0.27828 23.51900 0.183178 -0.026589 0.162607 5.97009 7.64173 19.02990 0.050191 0.015354 0.006062 0.36606 0.21637 23.56189 -0.058723 0.030318 0.221007 0.37397 7.70421 18.98357 -0.077142 0.028712 0.005680 3.97130 5.16667 23.56189 -0.058723 0.030318 0.221007 3.97920 2.75391 18.98357 -0.077142 0.028712 0.005680 ----------------------------------------------------------------------------------- total drift: 0.000060 -0.001388 0.002787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.4004138849 eV energy without entropy= -500.3273454971 energy(sigma->0) = -500.36387969 d Force = 0.1300668E+01[ 0.457E-02, 0.260E+01] d Energy = 0.1290607E+01 0.101E-01 d Force =-0.4067842E+02[-0.448E+02,-0.366E+02] d Ewald =-0.4068216E+02 0.374E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1734879E+00 (-0.5157184E+01) number of electron 319.9999996 magnetization augmentation part 24.3509199 magnetization free energy = -0.495613245792E+03 energy without entropy= -0.495553458576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1049285E+01 (-0.1670114E+00) number of electron 319.9999996 magnetization augmentation part 23.8739471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2341 0.2341 free energy = -0.496662530654E+03 energy without entropy= -0.496617474111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9621107E+00 (-0.5086801E-01) number of electron 319.9999996 magnetization augmentation part 24.3458645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 1.0605 0.1809 free energy = -0.495700419912E+03 energy without entropy= -0.495637934714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2750716E-01 (-0.8480964E-02) number of electron 319.9999996 magnetization augmentation part 24.1698633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5447 1.1020 0.1720 0.3601 free energy = -0.495727927074E+03 energy without entropy= -0.495659449967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1953942E-01 (-0.4602676E-01) number of electron 319.9999996 magnetization augmentation part 24.2152454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5134 1.1644 0.6300 0.1752 0.0839 free energy = -0.495747466497E+03 energy without entropy= -0.495699756537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2302531E-01 (-0.4320231E-01) number of electron 319.9999996 magnetization augmentation part 24.4016798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 1.8432 0.9704 0.2831 0.1577 0.0792 free energy = -0.495724441182E+03 energy without entropy= -0.495685107294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3332824E-01 (-0.3794953E-02) number of electron 319.9999996 magnetization augmentation part 24.2621465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 2.0500 0.9842 0.3570 0.3570 0.1602 0.0783 free energy = -0.495691112938E+03 energy without entropy= -0.495621873649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2669616E-02 (-0.1277769E-02) number of electron 319.9999996 magnetization augmentation part 24.3181340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.2977 0.8528 0.8528 0.3528 0.2682 0.1587 0.0784 free energy = -0.495693782554E+03 energy without entropy= -0.495630983209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3861935E-02 (-0.2531643E-03) number of electron 319.9999996 magnetization augmentation part 24.2578612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6978 2.3895 0.9073 0.9073 0.5504 0.3260 0.2654 0.1587 0.0784 free energy = -0.495689920620E+03 energy without entropy= -0.495618924691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1638187E-04 (-0.2758021E-03) number of electron 319.9999996 magnetization augmentation part 24.2758015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7642 2.5225 1.1723 1.1723 0.6996 0.4640 0.3393 0.2707 0.1587 0.0784 free energy = -0.495689904238E+03 energy without entropy= -0.495619565724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5863400E-04 (-0.2512080E-03) number of electron 319.9999996 magnetization augmentation part 24.2538368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8135 2.6402 1.3844 1.3844 0.7772 0.7772 0.0784 0.1587 0.3342 0.3342 0.2660 free energy = -0.495689962872E+03 energy without entropy= -0.495617829976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3461457E-03 (-0.2039917E-03) number of electron 319.9999996 magnetization augmentation part 24.2441592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 2.8236 1.7186 1.1444 0.8749 0.8749 0.0784 0.1587 0.3455 0.3455 0.2662 0.2662 free energy = -0.495690309018E+03 energy without entropy= -0.495618164245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6114031E-03 (-0.1175715E-03) number of electron 319.9999996 magnetization augmentation part 24.2666962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 2.5811 1.4821 1.4821 0.8803 0.8803 0.8670 0.0784 0.1587 0.3422 0.3422 0.2689 0.3207 free energy = -0.495689697615E+03 energy without entropy= -0.495618374778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3634951E-04 (-0.2840463E-04) number of electron 319.9999996 magnetization augmentation part 24.2595721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8223 2.5438 1.9450 1.1357 1.1357 0.8804 0.8804 0.6831 0.0784 0.1587 0.3347 0.3347 0.2707 0.3082 free energy = -0.495689733964E+03 energy without entropy= -0.495618004944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3518466E-04 (-0.4942088E-05) number of electron 319.9999996 magnetization augmentation part 24.2632603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 2.5337 2.5337 1.3247 1.3247 0.8621 0.8621 0.7303 0.0784 0.1587 0.4120 0.3372 0.3372 0.2706 0.3082 free energy = -0.495689698779E+03 energy without entropy= -0.495618247147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7660346E-06 (-0.4641324E-05) number of electron 319.9999996 magnetization augmentation part 24.2632603 magnetization free energy = -0.495689699545E+03 energy without entropy= -0.495618518473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0819 2 -41.0819 3 -44.5814 4 -44.5814 5 -99.4664 6 -96.4318 7 -99.4664 8 -96.4318 9 -79.2052 10 -76.3871 11 -79.2052 12 -76.3872 13 -79.2423 14 -76.2666 15 -79.2423 16 -76.2661 17 -78.8090 18 -76.3182 19 -78.8090 20 -76.3179 21 -79.1354 22 -76.4534 23 -79.1354 24 -76.4533 25 -78.1098 26 -76.7831 27 -78.1097 28 -76.7830 29 -78.1686 30 -76.5970 31 -78.1686 32 -76.5971 33 -77.6475 34 -77.3313 35 -77.6476 36 -77.3312 37 -80.4482 38 -82.0395 39 -80.4482 40 -82.0395 41 -80.3024 42 -81.1234 43 -80.3024 44 -81.1234 45 -81.8355 46 -79.9352 47 -81.8355 48 -79.9352 49 -41.9935 50 -40.0414 51 -41.9934 52 -40.0414 53 -41.9477 54 -39.9707 55 -41.9476 56 -39.9707 57 -41.8278 58 -39.8134 59 -41.8279 60 -39.8134 61 -42.0329 62 -40.0513 63 -42.0330 64 -40.0513 65 -41.6382 66 -40.5270 67 -41.6382 68 -40.5269 69 -40.7878 70 -41.2738 71 -40.7877 72 -41.2737 73 -43.4359 74 -45.5815 75 -43.4359 76 -45.5815 77 -43.1380 78 -45.5905 79 -43.1380 80 -45.5905 81 -43.2383 82 -44.9115 83 -43.2383 84 -44.9115 85 -44.0867 86 -44.1710 87 -44.0867 88 -44.1710 89 -45.4805 90 -43.1857 91 -45.4805 92 -43.1856 93 -45.4797 94 -43.1090 95 -45.4797 96 -43.1091 E-fermi : -2.4509 XC(G=0): -4.4356 alpha+bet : -3.1374 Fermi energy: -2.4509395126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7886 2.00000 2 -27.7770 2.00000 3 -26.7172 2.00000 4 -26.6929 2.00000 5 -26.4347 2.00000 6 -26.4163 2.00000 7 -25.6802 2.00000 8 -25.6776 2.00000 9 -24.9880 2.00000 10 -24.9449 2.00000 11 -24.9065 2.00000 12 -24.8974 2.00000 13 -24.8104 2.00000 14 -24.7969 2.00000 15 -24.4811 2.00000 16 -24.4630 2.00000 17 -23.7693 2.00000 18 -23.7405 2.00000 19 -23.6378 2.00000 20 -23.6334 2.00000 21 -23.5656 2.00000 22 -23.5341 2.00000 23 -22.9169 2.00000 24 -22.8430 2.00000 25 -22.8410 2.00000 26 -22.8164 2.00000 27 -22.2634 2.00000 28 -22.2587 2.00000 29 -21.9571 2.00000 30 -21.9479 2.00000 31 -21.4601 2.00000 32 -21.3812 2.00000 33 -21.2667 2.00000 34 -21.2226 2.00000 35 -20.8424 2.00000 36 -20.8288 2.00000 37 -20.7518 2.00000 38 -20.7408 2.00000 39 -20.4281 2.00000 40 -20.3458 2.00000 41 -14.5771 2.00000 42 -14.5227 2.00000 43 -14.4233 2.00000 44 -14.3890 2.00000 45 -14.0640 2.00000 46 -13.8273 2.00000 47 -13.6203 2.00000 48 -13.5938 2.00000 49 -12.9658 2.00000 50 -12.9437 2.00000 51 -12.8657 2.00000 52 -12.6717 2.00000 53 -12.5026 2.00000 54 -12.4162 2.00000 55 -11.8789 2.00000 56 -11.7089 2.00000 57 -11.6162 2.00000 58 -11.4860 2.00000 59 -11.3009 2.00000 60 -11.2397 2.00000 61 -11.1774 2.00000 62 -11.1235 2.00000 63 -11.0570 2.00000 64 -11.0044 2.00000 65 -10.9079 2.00000 66 -10.8978 2.00000 67 -10.6949 2.00000 68 -10.6860 2.00000 69 -10.6112 2.00000 70 -10.5129 2.00000 71 -10.4268 2.00000 72 -10.2498 2.00000 73 -10.1788 2.00000 74 -10.1492 2.00000 75 -10.0452 2.00000 76 -9.9690 2.00000 77 -9.9506 2.00000 78 -9.7748 2.00000 79 -9.7526 2.00000 80 -9.6063 2.00000 81 -9.5935 2.00000 82 -9.4160 2.00000 83 -9.3774 2.00000 84 -9.3600 2.00000 85 -9.2019 2.00000 86 -9.0265 2.00000 87 -8.9743 2.00000 88 -8.9098 2.00000 89 -8.5703 2.00000 90 -8.4355 2.00000 91 -8.4271 2.00000 92 -8.3401 2.00000 93 -8.2067 2.00000 94 -8.1551 2.00000 95 -8.0852 2.00000 96 -8.0777 2.00000 97 -8.0286 2.00000 98 -7.8911 2.00000 99 -7.8515 2.00000 100 -7.7859 2.00000 101 -7.7233 2.00000 102 -7.6463 2.00000 103 -7.6149 2.00000 104 -7.6141 2.00000 105 -7.5056 2.00000 106 -7.5040 2.00000 107 -7.4798 2.00000 108 -7.4162 2.00000 109 -7.3973 2.00000 110 -7.3129 2.00000 111 -7.3046 2.00000 112 -7.2126 2.00000 113 -7.1638 2.00000 114 -7.1070 2.00000 115 -7.0541 2.00000 116 -6.9630 2.00000 117 -6.9311 2.00000 118 -6.8691 2.00000 119 -6.7824 2.00000 120 -6.7013 2.00000 121 -6.6620 2.00000 122 -6.5806 2.00000 123 -6.4444 2.00000 124 -6.2723 2.00000 125 -6.2392 2.00000 126 -6.1486 2.00000 127 -5.6448 2.00000 128 -5.6312 2.00000 129 -5.4145 2.00000 130 -5.4099 2.00000 131 -5.3671 2.00000 132 -5.3475 2.00000 133 -5.2573 2.00000 134 -5.2480 2.00000 135 -5.0965 2.00000 136 -5.0831 2.00000 137 -4.8929 2.00000 138 -4.7214 2.00000 139 -4.7138 2.00000 140 -4.6414 2.00000 141 -4.5765 2.00000 142 -4.5363 2.00000 143 -4.4055 2.00000 144 -4.3659 2.00000 145 -4.2890 2.00000 146 -4.2496 2.00000 147 -4.1582 2.00000 148 -4.1400 2.00000 149 -4.0820 2.00000 150 -4.0601 2.00000 151 -3.8400 2.00000 152 -3.7239 2.00000 153 -3.4497 2.00000 154 -3.4452 2.00000 155 -2.8494 2.00000 156 -2.6440 2.00000 157 -2.5979 1.99997 158 -2.5423 1.99024 159 -2.5154 1.93194 160 -2.4703 1.41591 161 -2.4620 1.24590 162 -1.5756 0.00000 163 -1.3304 0.00000 164 -0.3419 0.00000 165 -0.0308 0.00000 166 0.6291 0.00000 167 0.6694 0.00000 168 0.7574 0.00000 169 1.2051 0.00000 170 1.3536 0.00000 171 1.4502 0.00000 172 1.7019 0.00000 173 1.7981 0.00000 174 2.1702 0.00000 175 2.2621 0.00000 176 2.3004 0.00000 177 2.4770 0.00000 178 2.5298 0.00000 179 2.9290 0.00000 180 2.9545 0.00000 181 3.0872 0.00000 182 3.1384 0.00000 183 3.1997 0.00000 184 3.3044 0.00000 185 3.4860 0.00000 186 3.5203 0.00000 187 3.6054 0.00000 188 3.6718 0.00000 189 3.7353 0.00000 190 3.7992 0.00000 191 3.8794 0.00000 192 3.9118 0.00000 193 3.9266 0.00000 194 4.0196 0.00000 195 4.1126 0.00000 196 4.1717 0.00000 197 4.2296 0.00000 198 4.2596 0.00000 199 4.3381 0.00000 200 4.4500 0.00000 201 4.4936 0.00000 202 4.5996 0.00000 203 4.7561 0.00000 204 4.7663 0.00000 205 4.8972 0.00000 206 4.9722 0.00000 207 5.0223 0.00000 208 5.1011 0.00000 209 5.1324 0.00000 210 5.1711 0.00000 211 5.2717 0.00000 212 5.2765 0.00000 213 5.3249 0.00000 214 5.3836 0.00000 215 5.3894 0.00000 216 5.4729 0.00000 217 5.5766 0.00000 218 5.6010 0.00000 219 5.6843 0.00000 220 5.6966 0.00000 221 5.7217 0.00000 222 5.7739 0.00000 223 5.8819 0.00000 224 5.8927 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7840 2.00000 2 -27.7782 2.00000 3 -26.7104 2.00000 4 -26.6981 2.00000 5 -26.4305 2.00000 6 -26.4212 2.00000 7 -25.6806 2.00000 8 -25.6793 2.00000 9 -24.9546 2.00000 10 -24.9273 2.00000 11 -24.9041 2.00000 12 -24.8996 2.00000 13 -24.8448 2.00000 14 -24.8343 2.00000 15 -24.4971 2.00000 16 -24.4911 2.00000 17 -23.7298 2.00000 18 -23.7145 2.00000 19 -23.6252 2.00000 20 -23.6239 2.00000 21 -23.5598 2.00000 22 -23.5433 2.00000 23 -22.9535 2.00000 24 -22.9205 2.00000 25 -22.7848 2.00000 26 -22.7651 2.00000 27 -22.2626 2.00000 28 -22.2603 2.00000 29 -21.9577 2.00000 30 -21.9531 2.00000 31 -21.4245 2.00000 32 -21.3787 2.00000 33 -21.2735 2.00000 34 -21.2586 2.00000 35 -20.8355 2.00000 36 -20.8290 2.00000 37 -20.7597 2.00000 38 -20.7535 2.00000 39 -20.3955 2.00000 40 -20.3557 2.00000 41 -14.5603 2.00000 42 -14.5322 2.00000 43 -14.4086 2.00000 44 -14.3899 2.00000 45 -14.0904 2.00000 46 -13.9943 2.00000 47 -13.6221 2.00000 48 -13.6098 2.00000 49 -13.0187 2.00000 50 -12.9677 2.00000 51 -12.7597 2.00000 52 -12.6700 2.00000 53 -12.4776 2.00000 54 -12.2853 2.00000 55 -11.8182 2.00000 56 -11.7246 2.00000 57 -11.6307 2.00000 58 -11.6196 2.00000 59 -11.2485 2.00000 60 -11.1804 2.00000 61 -11.1723 2.00000 62 -11.0822 2.00000 63 -10.9877 2.00000 64 -10.9233 2.00000 65 -10.8562 2.00000 66 -10.8397 2.00000 67 -10.7276 2.00000 68 -10.7110 2.00000 69 -10.6601 2.00000 70 -10.5780 2.00000 71 -10.4140 2.00000 72 -10.3961 2.00000 73 -10.1614 2.00000 74 -10.1399 2.00000 75 -10.0827 2.00000 76 -10.0439 2.00000 77 -9.8267 2.00000 78 -9.8104 2.00000 79 -9.6824 2.00000 80 -9.5744 2.00000 81 -9.5250 2.00000 82 -9.4570 2.00000 83 -9.4012 2.00000 84 -9.3613 2.00000 85 -9.1068 2.00000 86 -9.0395 2.00000 87 -9.0091 2.00000 88 -8.9575 2.00000 89 -8.5043 2.00000 90 -8.4751 2.00000 91 -8.4410 2.00000 92 -8.3844 2.00000 93 -8.1706 2.00000 94 -8.1679 2.00000 95 -8.1172 2.00000 96 -8.0726 2.00000 97 -8.0388 2.00000 98 -7.9738 2.00000 99 -7.9275 2.00000 100 -7.8304 2.00000 101 -7.7092 2.00000 102 -7.6401 2.00000 103 -7.6204 2.00000 104 -7.6061 2.00000 105 -7.5483 2.00000 106 -7.5413 2.00000 107 -7.4089 2.00000 108 -7.3922 2.00000 109 -7.3502 2.00000 110 -7.3036 2.00000 111 -7.3013 2.00000 112 -7.2492 2.00000 113 -7.1290 2.00000 114 -7.0762 2.00000 115 -6.9821 2.00000 116 -6.9634 2.00000 117 -6.9067 2.00000 118 -6.8575 2.00000 119 -6.8165 2.00000 120 -6.7534 2.00000 121 -6.7386 2.00000 122 -6.6409 2.00000 123 -6.3538 2.00000 124 -6.3038 2.00000 125 -6.2040 2.00000 126 -6.1336 2.00000 127 -5.7138 2.00000 128 -5.7005 2.00000 129 -5.4503 2.00000 130 -5.4096 2.00000 131 -5.3463 2.00000 132 -5.3315 2.00000 133 -5.2428 2.00000 134 -5.2337 2.00000 135 -5.0796 2.00000 136 -5.0659 2.00000 137 -4.8620 2.00000 138 -4.8086 2.00000 139 -4.7006 2.00000 140 -4.6539 2.00000 141 -4.5825 2.00000 142 -4.5562 2.00000 143 -4.4020 2.00000 144 -4.3774 2.00000 145 -4.3149 2.00000 146 -4.2996 2.00000 147 -4.1862 2.00000 148 -4.1690 2.00000 149 -4.0767 2.00000 150 -4.0564 2.00000 151 -3.7442 2.00000 152 -3.7058 2.00000 153 -3.4561 2.00000 154 -3.4496 2.00000 155 -2.6338 2.00000 156 -2.6097 1.99999 157 -2.5269 1.96841 158 -2.5145 1.92780 159 -2.4775 1.54671 160 -2.4747 1.49782 161 -2.4728 1.46455 162 -1.6393 0.00000 163 -1.1627 0.00000 164 -0.5626 0.00000 165 -0.4119 0.00000 166 0.0306 0.00000 167 0.4004 0.00000 168 1.0458 0.00000 169 1.3608 0.00000 170 1.6192 0.00000 171 1.7550 0.00000 172 1.9432 0.00000 173 2.2722 0.00000 174 2.3181 0.00000 175 2.4103 0.00000 176 2.4925 0.00000 177 2.6546 0.00000 178 2.7169 0.00000 179 2.8496 0.00000 180 2.8906 0.00000 181 3.0619 0.00000 182 3.0949 0.00000 183 3.2899 0.00000 184 3.4046 0.00000 185 3.4140 0.00000 186 3.4529 0.00000 187 3.5318 0.00000 188 3.6074 0.00000 189 3.6687 0.00000 190 3.6733 0.00000 191 3.8284 0.00000 192 3.8833 0.00000 193 3.9594 0.00000 194 4.0391 0.00000 195 4.0990 0.00000 196 4.1496 0.00000 197 4.2886 0.00000 198 4.3282 0.00000 199 4.3518 0.00000 200 4.4403 0.00000 201 4.4989 0.00000 202 4.5585 0.00000 203 4.6260 0.00000 204 4.6494 0.00000 205 4.6877 0.00000 206 4.7582 0.00000 207 4.9089 0.00000 208 4.9365 0.00000 209 5.1070 0.00000 210 5.1749 0.00000 211 5.2507 0.00000 212 5.2514 0.00000 213 5.2809 0.00000 214 5.3652 0.00000 215 5.4857 0.00000 216 5.4967 0.00000 217 5.5322 0.00000 218 5.5822 0.00000 219 5.5922 0.00000 220 5.6630 0.00000 221 5.7353 0.00000 222 5.7886 0.00000 223 5.7985 0.00000 224 5.8624 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7828 2.00000 2 -27.7828 2.00000 3 -26.7054 2.00000 4 -26.7054 2.00000 5 -26.4252 2.00000 6 -26.4252 2.00000 7 -25.6791 2.00000 8 -25.6791 2.00000 9 -24.9663 2.00000 10 -24.9663 2.00000 11 -24.9020 2.00000 12 -24.9020 2.00000 13 -24.8033 2.00000 14 -24.8033 2.00000 15 -24.4722 2.00000 16 -24.4722 2.00000 17 -23.7552 2.00000 18 -23.7551 2.00000 19 -23.6422 2.00000 20 -23.6422 2.00000 21 -23.5437 2.00000 22 -23.5437 2.00000 23 -22.8762 2.00000 24 -22.8761 2.00000 25 -22.8321 2.00000 26 -22.8321 2.00000 27 -22.2607 2.00000 28 -22.2606 2.00000 29 -21.9530 2.00000 30 -21.9529 2.00000 31 -21.4212 2.00000 32 -21.4211 2.00000 33 -21.2456 2.00000 34 -21.2455 2.00000 35 -20.8337 2.00000 36 -20.8336 2.00000 37 -20.7487 2.00000 38 -20.7486 2.00000 39 -20.3848 2.00000 40 -20.3847 2.00000 41 -14.5545 2.00000 42 -14.5545 2.00000 43 -14.4024 2.00000 44 -14.4024 2.00000 45 -13.9529 2.00000 46 -13.9529 2.00000 47 -13.6080 2.00000 48 -13.6080 2.00000 49 -12.9842 2.00000 50 -12.9842 2.00000 51 -12.7198 2.00000 52 -12.7198 2.00000 53 -12.4734 2.00000 54 -12.4734 2.00000 55 -11.7944 2.00000 56 -11.7944 2.00000 57 -11.4463 2.00000 58 -11.4463 2.00000 59 -11.4057 2.00000 60 -11.4057 2.00000 61 -11.1624 2.00000 62 -11.1624 2.00000 63 -11.0368 2.00000 64 -11.0368 2.00000 65 -10.8334 2.00000 66 -10.8334 2.00000 67 -10.6649 2.00000 68 -10.6649 2.00000 69 -10.6100 2.00000 70 -10.6100 2.00000 71 -10.3553 2.00000 72 -10.3553 2.00000 73 -10.1852 2.00000 74 -10.1852 2.00000 75 -9.9748 2.00000 76 -9.9748 2.00000 77 -9.8713 2.00000 78 -9.8713 2.00000 79 -9.7042 2.00000 80 -9.7042 2.00000 81 -9.3868 2.00000 82 -9.3868 2.00000 83 -9.3675 2.00000 84 -9.3675 2.00000 85 -9.1850 2.00000 86 -9.1850 2.00000 87 -9.0164 2.00000 88 -9.0164 2.00000 89 -8.4464 2.00000 90 -8.4464 2.00000 91 -8.4231 2.00000 92 -8.4231 2.00000 93 -8.1598 2.00000 94 -8.1598 2.00000 95 -7.9779 2.00000 96 -7.9779 2.00000 97 -7.8812 2.00000 98 -7.8812 2.00000 99 -7.8293 2.00000 100 -7.8293 2.00000 101 -7.7332 2.00000 102 -7.7332 2.00000 103 -7.6580 2.00000 104 -7.6580 2.00000 105 -7.5435 2.00000 106 -7.5435 2.00000 107 -7.4494 2.00000 108 -7.4494 2.00000 109 -7.3481 2.00000 110 -7.3481 2.00000 111 -7.3274 2.00000 112 -7.3273 2.00000 113 -7.1133 2.00000 114 -7.1133 2.00000 115 -7.0338 2.00000 116 -7.0338 2.00000 117 -6.8610 2.00000 118 -6.8609 2.00000 119 -6.7504 2.00000 120 -6.7503 2.00000 121 -6.6210 2.00000 122 -6.6210 2.00000 123 -6.2862 2.00000 124 -6.2862 2.00000 125 -6.2463 2.00000 126 -6.2462 2.00000 127 -5.6383 2.00000 128 -5.6383 2.00000 129 -5.3939 2.00000 130 -5.3939 2.00000 131 -5.3558 2.00000 132 -5.3558 2.00000 133 -5.2472 2.00000 134 -5.2472 2.00000 135 -5.1346 2.00000 136 -5.1345 2.00000 137 -4.7765 2.00000 138 -4.7764 2.00000 139 -4.6805 2.00000 140 -4.6804 2.00000 141 -4.5540 2.00000 142 -4.5540 2.00000 143 -4.3723 2.00000 144 -4.3722 2.00000 145 -4.2738 2.00000 146 -4.2737 2.00000 147 -4.1678 2.00000 148 -4.1677 2.00000 149 -4.0867 2.00000 150 -4.0867 2.00000 151 -3.7663 2.00000 152 -3.7663 2.00000 153 -3.4477 2.00000 154 -3.4477 2.00000 155 -2.6166 2.00000 156 -2.6166 2.00000 157 -2.5296 1.97390 158 -2.5296 1.97381 159 -2.4701 1.41207 160 -2.4700 1.41004 161 -2.4526 1.03740 162 -2.4526 1.03738 163 -0.3889 0.00000 164 -0.3889 0.00000 165 0.1403 0.00000 166 0.1403 0.00000 167 0.6041 0.00000 168 0.6041 0.00000 169 1.1758 0.00000 170 1.1758 0.00000 171 1.4655 0.00000 172 1.4655 0.00000 173 2.2029 0.00000 174 2.2029 0.00000 175 2.3113 0.00000 176 2.3113 0.00000 177 2.7932 0.00000 178 2.7932 0.00000 179 2.8993 0.00000 180 2.8993 0.00000 181 3.0461 0.00000 182 3.0461 0.00000 183 3.2109 0.00000 184 3.2109 0.00000 185 3.4668 0.00000 186 3.4668 0.00000 187 3.5956 0.00000 188 3.5956 0.00000 189 3.7127 0.00000 190 3.7128 0.00000 191 3.8725 0.00000 192 3.8725 0.00000 193 4.0497 0.00000 194 4.0497 0.00000 195 4.1828 0.00000 196 4.1828 0.00000 197 4.2997 0.00000 198 4.2997 0.00000 199 4.3720 0.00000 200 4.3721 0.00000 201 4.5423 0.00000 202 4.5431 0.00000 203 4.7000 0.00000 204 4.7002 0.00000 205 4.8926 0.00000 206 4.8928 0.00000 207 4.9953 0.00000 208 4.9954 0.00000 209 5.1453 0.00000 210 5.1455 0.00000 211 5.2387 0.00000 212 5.2388 0.00000 213 5.2931 0.00000 214 5.2935 0.00000 215 5.4145 0.00000 216 5.4146 0.00000 217 5.4520 0.00000 218 5.4522 0.00000 219 5.6189 0.00000 220 5.6190 0.00000 221 5.7298 0.00000 222 5.7300 0.00000 223 5.8274 0.00000 224 5.8279 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7822 2.00000 2 -27.7801 2.00000 3 -26.7126 2.00000 4 -26.6953 2.00000 5 -26.4378 2.00000 6 -26.4147 2.00000 7 -25.6804 2.00000 8 -25.6798 2.00000 9 -24.9432 2.00000 10 -24.9406 2.00000 11 -24.9020 2.00000 12 -24.9017 2.00000 13 -24.8469 2.00000 14 -24.8285 2.00000 15 -24.4991 2.00000 16 -24.4904 2.00000 17 -23.7333 2.00000 18 -23.7145 2.00000 19 -23.6315 2.00000 20 -23.6158 2.00000 21 -23.5516 2.00000 22 -23.5495 2.00000 23 -22.9429 2.00000 24 -22.9335 2.00000 25 -22.7775 2.00000 26 -22.7710 2.00000 27 -22.2634 2.00000 28 -22.2590 2.00000 29 -21.9580 2.00000 30 -21.9538 2.00000 31 -21.4159 2.00000 32 -21.3844 2.00000 33 -21.2816 2.00000 34 -21.2516 2.00000 35 -20.8405 2.00000 36 -20.8240 2.00000 37 -20.7726 2.00000 38 -20.7409 2.00000 39 -20.4011 2.00000 40 -20.3507 2.00000 41 -14.5715 2.00000 42 -14.5168 2.00000 43 -14.4365 2.00000 44 -14.3686 2.00000 45 -14.0998 2.00000 46 -13.9742 2.00000 47 -13.6334 2.00000 48 -13.6030 2.00000 49 -13.0400 2.00000 50 -12.9304 2.00000 51 -12.8114 2.00000 52 -12.6922 2.00000 53 -12.4387 2.00000 54 -12.2388 2.00000 55 -11.7674 2.00000 56 -11.7668 2.00000 57 -11.5678 2.00000 58 -11.4885 2.00000 59 -11.4603 2.00000 60 -11.3728 2.00000 61 -11.1752 2.00000 62 -11.1583 2.00000 63 -10.9284 2.00000 64 -10.9266 2.00000 65 -10.8056 2.00000 66 -10.7718 2.00000 67 -10.7216 2.00000 68 -10.6855 2.00000 69 -10.6042 2.00000 70 -10.5214 2.00000 71 -10.4765 2.00000 72 -10.3668 2.00000 73 -10.1618 2.00000 74 -10.1295 2.00000 75 -10.0654 2.00000 76 -10.0135 2.00000 77 -9.8834 2.00000 78 -9.8206 2.00000 79 -9.6264 2.00000 80 -9.5815 2.00000 81 -9.5348 2.00000 82 -9.4387 2.00000 83 -9.4108 2.00000 84 -9.3436 2.00000 85 -9.1807 2.00000 86 -9.1186 2.00000 87 -9.0861 2.00000 88 -8.9032 2.00000 89 -8.5136 2.00000 90 -8.4730 2.00000 91 -8.4718 2.00000 92 -8.3637 2.00000 93 -8.2180 2.00000 94 -8.1333 2.00000 95 -8.0298 2.00000 96 -7.9962 2.00000 97 -7.9548 2.00000 98 -7.9484 2.00000 99 -7.8716 2.00000 100 -7.8490 2.00000 101 -7.7222 2.00000 102 -7.6961 2.00000 103 -7.6700 2.00000 104 -7.6370 2.00000 105 -7.5896 2.00000 106 -7.5225 2.00000 107 -7.4289 2.00000 108 -7.4224 2.00000 109 -7.3370 2.00000 110 -7.3187 2.00000 111 -7.2996 2.00000 112 -7.1695 2.00000 113 -7.1156 2.00000 114 -7.1076 2.00000 115 -7.0203 2.00000 116 -6.9979 2.00000 117 -6.9296 2.00000 118 -6.8517 2.00000 119 -6.8211 2.00000 120 -6.7459 2.00000 121 -6.7118 2.00000 122 -6.6500 2.00000 123 -6.2920 2.00000 124 -6.2503 2.00000 125 -6.2319 2.00000 126 -6.2088 2.00000 127 -5.7111 2.00000 128 -5.6957 2.00000 129 -5.4279 2.00000 130 -5.3994 2.00000 131 -5.3696 2.00000 132 -5.3236 2.00000 133 -5.2381 2.00000 134 -5.2255 2.00000 135 -5.1158 2.00000 136 -5.0438 2.00000 137 -4.8611 2.00000 138 -4.8167 2.00000 139 -4.6849 2.00000 140 -4.6659 2.00000 141 -4.5732 2.00000 142 -4.5446 2.00000 143 -4.4095 2.00000 144 -4.4065 2.00000 145 -4.3150 2.00000 146 -4.2845 2.00000 147 -4.2003 2.00000 148 -4.1973 2.00000 149 -4.1149 2.00000 150 -3.9606 2.00000 151 -3.7779 2.00000 152 -3.6918 2.00000 153 -3.4801 2.00000 154 -3.4259 2.00000 155 -2.6431 2.00000 156 -2.6046 1.99999 157 -2.5183 1.94321 158 -2.5172 1.93913 159 -2.4770 1.53931 160 -2.4725 1.45879 161 -2.1564 0.00000 162 -2.0955 0.00000 163 -1.1375 0.00000 164 -0.8828 0.00000 165 0.0308 0.00000 166 0.2039 0.00000 167 0.7436 0.00000 168 0.9520 0.00000 169 1.4658 0.00000 170 1.5744 0.00000 171 1.6633 0.00000 172 1.7403 0.00000 173 1.9088 0.00000 174 2.0224 0.00000 175 2.4036 0.00000 176 2.4614 0.00000 177 2.5406 0.00000 178 2.7130 0.00000 179 2.7652 0.00000 180 2.8352 0.00000 181 3.1787 0.00000 182 3.1811 0.00000 183 3.2692 0.00000 184 3.3245 0.00000 185 3.5212 0.00000 186 3.5596 0.00000 187 3.6231 0.00000 188 3.6569 0.00000 189 3.7353 0.00000 190 3.7464 0.00000 191 3.8404 0.00000 192 3.9510 0.00000 193 3.9871 0.00000 194 4.0262 0.00000 195 4.1376 0.00000 196 4.2129 0.00000 197 4.3804 0.00000 198 4.4532 0.00000 199 4.4534 0.00000 200 4.4841 0.00000 201 4.5423 0.00000 202 4.5946 0.00000 203 4.6996 0.00000 204 4.7051 0.00000 205 4.7548 0.00000 206 4.8041 0.00000 207 4.8759 0.00000 208 4.9179 0.00000 209 5.0292 0.00000 210 5.0485 0.00000 211 5.1260 0.00000 212 5.1622 0.00000 213 5.3579 0.00000 214 5.3958 0.00000 215 5.4127 0.00000 216 5.4616 0.00000 217 5.5159 0.00000 218 5.5622 0.00000 219 5.6033 0.00000 220 5.6868 0.00000 221 5.7176 0.00000 222 5.7662 0.00000 223 5.8331 0.00000 224 5.8883 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.670 0.000 0.003 -0.000 0.000 0.008 -0.000 9.670 30.891 0.001 0.016 -0.000 0.002 0.032 -0.000 0.000 0.001 6.950 0.001 -0.000 10.375 0.001 -0.001 0.003 0.016 0.001 6.950 0.000 0.001 10.374 0.001 -0.000 -0.000 -0.000 0.000 6.950 -0.001 0.001 10.373 0.000 0.002 10.375 0.001 -0.001 14.578 0.002 -0.001 0.008 0.032 0.001 10.374 0.001 0.002 14.577 0.001 -0.000 -0.000 -0.001 0.001 10.373 -0.001 0.001 14.575 -0.000 -0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.009 0.001 0.000 0.011 0.001 0.000 0.000 0.000 -0.000 0.011 -0.000 -0.000 0.013 -0.000 0.000 0.001 0.000 -0.000 0.010 0.000 -0.000 0.012 -0.001 -0.001 -0.000 0.001 -0.000 -0.000 0.001 -0.000 total augmentation occupancy for first ion, spin component: 1 0.924 -0.047 -0.003 -0.041 -0.000 0.000 0.006 -0.000 0.006 0.007 -0.000 0.001 0.008 -0.047 0.003 -0.000 0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.003 -0.000 0.106 0.002 0.004 -0.012 -0.000 -0.001 -0.004 -0.001 -0.002 -0.002 -0.007 -0.041 0.002 0.002 0.110 -0.000 -0.000 -0.012 0.000 -0.002 -0.003 -0.003 0.007 -0.008 -0.000 -0.000 0.004 -0.000 0.116 -0.001 0.000 -0.013 -0.006 -0.002 0.006 -0.016 0.000 0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.001 0.001 -0.000 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 -0.004 -0.002 -0.006 0.000 0.000 0.001 0.019 0.007 0.003 0.011 0.012 0.007 -0.000 -0.001 -0.003 -0.002 0.000 0.000 0.000 0.007 0.014 0.004 0.005 0.015 -0.000 0.000 -0.002 -0.003 0.006 0.000 0.000 -0.001 0.003 0.004 0.020 -0.013 0.012 0.001 0.000 -0.002 0.007 -0.016 0.000 -0.001 0.002 0.011 0.005 -0.013 0.047 -0.000 0.008 -0.000 -0.007 -0.008 0.000 0.001 0.001 -0.000 0.012 0.015 0.012 -0.000 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289756 Edisp (eV): -4.96320 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77307.95160 77426.99122-83668.03718 -326.48671 1128.17087 405.07010 Hartree 82243.73333 82540.02135-76447.46948 -170.51689 515.24959 202.78612 E(xc) -1467.75279 -1469.45048 -1469.91826 -0.95246 3.46687 0.91642 Local ************************155840.15527 459.45122 -1483.02617 -553.42389 n-local -843.35246 -842.93300 -848.03462 -0.29679 5.93166 1.68530 augment 207.72485 213.66548 214.22834 2.42420 -10.55463 -3.57722 Kinetic 6069.29730 6153.59140 6166.49495 35.86722 -158.31530 -52.97762 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80369 -6.95907 -6.20609 0.03636 0.15435 -0.01126 ------------------------------------------------------------------------------------- Total -0.46016 0.24116 -6.04842 -0.47384 1.07724 0.46795 in kB -0.39721 0.20817 -5.22101 -0.40902 0.92987 0.40393 external pressure = -1.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.840E-02 -.213E+01 0.137E+03 0.156E-01 0.202E+01 -.139E+03 0.459E-02 0.970E-01 0.143E+01 0.316E-03 0.795E-05 0.258E-01 -.793E-02 -.213E+01 0.137E+03 0.156E-01 0.202E+01 -.139E+03 0.459E-02 0.970E-01 0.143E+01 -.790E-04 0.191E-02 0.260E-01 -.198E+01 0.235E+01 -.286E+03 0.140E+01 -.205E+01 0.285E+03 0.595E+00 -.195E+00 0.146E+01 0.341E-03 -.189E-03 0.228E-01 -.198E+01 0.235E+01 -.286E+03 0.140E+01 -.205E+01 0.285E+03 0.595E+00 -.195E+00 0.146E+01 0.337E-03 -.119E-03 0.228E-01 -.370E+01 -.138E+02 -.265E+03 0.320E+01 0.143E+02 0.262E+03 0.786E+00 -.126E+00 0.221E+01 -.215E-03 -.103E-03 0.905E-01 0.452E+01 0.159E+02 0.984E+03 -.520E+01 -.160E+02 -.988E+03 0.914E+00 -.243E+00 0.478E+01 -.112E-02 -.133E-02 0.469E-01 -.370E+01 -.138E+02 -.265E+03 0.320E+01 0.143E+02 0.262E+03 0.786E+00 -.126E+00 0.221E+01 -.681E-04 0.632E-03 0.911E-01 0.452E+01 0.159E+02 0.984E+03 -.520E+01 -.160E+02 -.988E+03 0.914E+00 -.243E+00 0.478E+01 0.718E-03 0.639E-03 0.351E-01 -.151E+03 0.134E+03 -.367E+03 0.180E+03 -.162E+03 0.374E+03 -.284E+02 0.274E+02 -.724E+01 -.439E-03 -.235E-04 0.899E-01 0.221E+03 -.171E+03 0.110E+04 -.255E+03 0.203E+03 -.112E+04 0.337E+02 -.317E+02 0.140E+02 -.167E-01 0.146E-01 0.479E-02 -.151E+03 0.134E+03 -.367E+03 0.180E+03 -.162E+03 0.374E+03 -.284E+02 0.274E+02 -.724E+01 -.421E-03 -.102E-03 0.892E-01 0.221E+03 -.171E+03 0.110E+04 -.255E+03 0.203E+03 -.112E+04 0.337E+02 -.317E+02 0.140E+02 -.263E-01 0.274E-01 0.496E-02 0.144E+01 -.151E+03 -.656E+03 -.138E+01 0.178E+03 0.684E+03 -.892E-01 -.271E+02 -.278E+02 -.528E-03 -.383E-03 0.904E-01 -.909E+01 0.213E+03 0.126E+04 0.110E+02 -.249E+03 -.130E+04 -.189E+01 0.358E+02 0.379E+02 0.161E-03 -.299E-01 -.381E-01 0.144E+01 -.151E+03 -.656E+03 -.138E+01 0.178E+03 0.684E+03 -.892E-01 -.271E+02 -.278E+02 -.477E-03 0.225E-03 0.905E-01 -.909E+01 0.213E+03 0.126E+04 0.110E+02 -.249E+03 -.130E+04 -.189E+01 0.358E+02 0.379E+02 0.238E-03 -.158E-01 -.321E-01 -.624E+02 -.113E+03 0.247E+03 0.722E+02 0.131E+03 -.287E+03 -.997E+01 -.185E+02 0.406E+02 -.112E-02 -.325E-02 0.887E-01 0.630E+02 0.111E+03 0.554E+03 -.708E+02 -.126E+03 -.522E+03 0.786E+01 0.151E+02 -.319E+02 -.881E-02 -.169E-01 0.837E-01 -.624E+02 -.113E+03 0.247E+03 0.722E+02 0.131E+03 -.287E+03 -.997E+01 -.185E+02 0.406E+02 -.811E-03 -.125E-02 0.894E-01 0.630E+02 0.111E+03 0.554E+03 -.708E+02 -.126E+03 -.522E+03 0.786E+01 0.151E+02 -.319E+02 -.526E-02 -.785E-02 0.704E-01 0.209E+03 0.979E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.380E+02 0.202E+02 0.284E+01 0.248E-03 -.270E-03 0.897E-01 -.270E+03 -.993E+02 0.994E+03 0.310E+03 0.117E+03 -.996E+03 -.401E+02 -.181E+02 0.168E+01 0.317E-01 0.181E-01 0.257E-01 0.209E+03 0.979E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.380E+02 0.202E+02 0.284E+01 0.414E-03 0.568E-04 0.907E-01 -.270E+03 -.993E+02 0.994E+03 0.310E+03 0.117E+03 -.996E+03 -.401E+02 -.181E+02 0.168E+01 0.218E-01 0.101E-01 0.221E-01 -.207E+02 -.354E+02 0.210E+03 0.722E+01 0.419E+02 -.245E+03 0.129E+02 -.626E+01 0.352E+02 -.267E-02 -.114E-03 0.860E-01 0.285E+02 0.381E+02 0.605E+03 -.191E+02 -.448E+02 -.575E+03 -.982E+01 0.675E+01 -.305E+02 -.542E-03 -.317E-02 0.704E-01 -.207E+02 -.354E+02 0.210E+03 0.722E+01 0.419E+02 -.245E+03 0.129E+02 -.626E+01 0.352E+02 -.208E-02 0.234E-02 0.852E-01 0.285E+02 0.381E+02 0.605E+03 -.191E+02 -.448E+02 -.575E+03 -.982E+01 0.675E+01 -.305E+02 -.495E-02 0.695E-02 0.718E-01 -.361E+02 0.420E+02 0.311E+02 0.708E+02 -.561E+02 -.401E+02 -.341E+02 0.142E+02 0.920E+01 0.452E-03 0.320E-02 0.866E-01 0.351E+02 -.568E+02 0.778E+03 -.647E+02 0.690E+02 -.769E+03 0.302E+02 -.123E+02 -.831E+01 -.132E-02 0.171E-01 0.534E-01 -.361E+02 0.420E+02 0.311E+02 0.708E+02 -.561E+02 -.401E+02 -.341E+02 0.142E+02 0.920E+01 0.940E-03 0.104E-02 0.870E-01 0.351E+02 -.567E+02 0.778E+03 -.647E+02 0.690E+02 -.769E+03 0.302E+02 -.123E+02 -.831E+01 -.401E-02 0.370E-02 0.533E-01 0.509E+02 -.670E+01 0.266E+03 -.690E+02 0.358E+02 -.270E+03 0.181E+02 -.293E+02 0.414E+01 0.244E-02 0.186E-02 0.853E-01 -.537E+02 0.722E+01 0.550E+03 0.675E+02 -.379E+02 -.549E+03 -.140E+02 0.307E+02 -.108E+01 0.862E-02 -.706E-04 0.780E-01 0.509E+02 -.670E+01 0.266E+03 -.690E+02 0.358E+02 -.270E+03 0.181E+02 -.293E+02 0.414E+01 0.210E-02 0.387E-02 0.900E-01 -.537E+02 0.722E+01 0.550E+03 0.675E+02 -.379E+02 -.549E+03 -.140E+02 0.307E+02 -.108E+01 0.568E-02 0.103E-02 0.729E-01 -.146E+02 0.691E+01 -.790E+03 0.664E+01 -.994E+01 0.820E+03 0.842E+01 0.306E+01 -.311E+02 0.290E-02 -.271E-02 0.809E-01 -.278E+02 0.523E+01 -.969E+03 0.155E+02 -.138E+01 0.932E+03 0.121E+02 -.378E+01 0.367E+02 0.115E-01 -.278E-02 0.673E-01 -.146E+02 0.691E+01 -.790E+03 0.664E+01 -.994E+01 0.820E+03 0.842E+01 0.306E+01 -.311E+02 0.289E-02 -.242E-02 0.808E-01 -.278E+02 0.523E+01 -.969E+03 0.155E+02 -.138E+01 0.932E+03 0.121E+02 -.378E+01 0.367E+02 0.115E-01 -.273E-02 0.675E-01 -.425E+01 0.201E+01 -.735E+03 0.325E+02 -.170E+02 0.732E+03 -.288E+02 0.148E+02 0.286E+01 -.338E-02 0.364E-02 0.829E-01 0.304E+01 0.998E+00 -.102E+04 0.300E+02 0.103E+02 0.102E+04 -.331E+02 -.115E+02 -.145E+01 -.891E-02 0.384E-02 0.561E-01 -.425E+01 0.201E+01 -.735E+03 0.325E+02 -.170E+02 0.732E+03 -.288E+02 0.148E+02 0.286E+01 -.338E-02 0.334E-02 0.831E-01 0.304E+01 0.998E+00 -.102E+04 0.300E+02 0.103E+02 0.102E+04 -.331E+02 -.115E+02 -.145E+01 -.890E-02 0.379E-02 0.560E-01 -.187E+01 -.224E+02 -.106E+04 0.286E+01 0.208E+02 0.102E+04 -.865E+00 0.161E+01 0.376E+02 -.519E-02 0.515E-02 0.330E-01 -.754E+01 0.165E+02 -.545E+03 0.869E+01 -.166E+02 0.575E+03 -.122E+01 -.703E-01 -.306E+02 0.829E-03 -.870E-03 0.880E-01 -.187E+01 -.224E+02 -.106E+04 0.286E+01 0.208E+02 0.102E+04 -.865E+00 0.161E+01 0.376E+02 -.519E-02 0.509E-02 0.330E-01 -.754E+01 0.165E+02 -.545E+03 0.869E+01 -.166E+02 0.575E+03 -.122E+01 -.703E-01 -.306E+02 0.875E-03 -.113E-02 0.875E-01 0.227E+01 -.318E+02 -.486E+02 -.419E+01 0.362E+02 0.550E+02 0.203E+01 -.448E+01 -.642E+01 -.253E-03 0.761E-04 0.150E-01 0.211E+01 0.290E+02 0.185E+03 -.482E+00 -.330E+02 -.191E+03 -.170E+01 0.398E+01 0.624E+01 -.158E-02 0.630E-03 0.991E-02 0.227E+01 -.318E+02 -.486E+02 -.419E+01 0.362E+02 0.550E+02 0.203E+01 -.448E+01 -.642E+01 -.210E-03 0.239E-03 0.149E-01 0.211E+01 0.290E+02 0.185E+03 -.482E+00 -.330E+02 -.191E+03 -.170E+01 0.398E+01 0.624E+01 -.314E-02 0.310E-02 0.111E-01 -.495E+02 0.248E+02 0.137E+02 0.563E+02 -.302E+02 -.122E+02 -.638E+01 0.515E+01 -.146E+01 0.135E-04 -.459E-03 0.146E-01 0.436E+02 -.193E+02 0.124E+03 -.488E+02 0.236E+02 -.126E+03 0.543E+01 -.443E+01 0.164E+01 0.864E-03 -.263E-02 0.120E-01 -.495E+02 0.248E+02 0.137E+02 0.563E+02 -.302E+02 -.122E+02 -.638E+01 0.515E+01 -.146E+01 0.111E-03 -.251E-05 0.145E-01 0.436E+02 -.193E+02 0.124E+03 -.488E+02 0.236E+02 -.126E+03 0.543E+01 -.443E+01 0.164E+01 0.364E-03 -.646E-03 0.112E-01 0.465E+02 0.279E+02 0.235E+02 -.538E+02 -.320E+02 -.247E+02 0.697E+01 0.405E+01 0.112E+01 -.138E-03 0.139E-03 0.145E-01 -.401E+02 -.286E+02 0.120E+03 0.462E+02 0.324E+02 -.120E+03 -.631E+01 -.383E+01 -.338E+00 -.111E-02 0.600E-03 0.940E-02 0.465E+02 0.279E+02 0.235E+02 -.538E+02 -.320E+02 -.247E+02 0.697E+01 0.405E+01 0.112E+01 -.886E-04 -.261E-03 0.146E-01 -.400E+02 -.286E+02 0.120E+03 0.462E+02 0.324E+02 -.120E+03 -.631E+01 -.383E+01 -.338E+00 -.223E-02 -.135E-02 0.102E-01 0.180E+02 -.405E+02 -.432E+02 -.196E+02 0.473E+02 0.470E+02 0.143E+01 -.684E+01 -.398E+01 0.593E-04 0.332E-03 0.149E-01 -.180E+02 0.331E+02 0.183E+03 0.192E+02 -.393E+02 -.187E+03 -.136E+01 0.625E+01 0.438E+01 0.104E-02 0.603E-02 0.770E-02 0.180E+02 -.405E+02 -.432E+02 -.196E+02 0.473E+02 0.470E+02 0.143E+01 -.684E+01 -.398E+01 0.107E-03 0.140E-03 0.151E-01 -.180E+02 0.331E+02 0.183E+03 0.192E+02 -.393E+02 -.187E+03 -.136E+01 0.625E+01 0.438E+01 0.206E-03 0.254E-02 0.715E-02 -.276E+02 0.220E+02 -.219E+02 0.324E+02 -.241E+02 0.275E+02 -.496E+01 0.205E+01 -.603E+01 0.329E-03 0.122E-04 0.146E-01 0.187E+02 -.209E+02 0.161E+03 -.229E+02 0.227E+02 -.168E+03 0.434E+01 -.192E+01 0.610E+01 0.347E-02 -.154E-03 0.134E-01 -.276E+02 0.220E+02 -.219E+02 0.324E+02 -.241E+02 0.275E+02 -.496E+01 0.205E+01 -.603E+01 0.395E-03 0.161E-03 0.152E-01 0.187E+02 -.209E+02 0.161E+03 -.229E+02 0.227E+02 -.168E+03 0.434E+01 -.192E+01 0.610E+01 0.225E-02 -.166E-03 0.116E-01 0.139E+02 0.500E+02 0.973E+02 -.149E+02 -.557E+02 -.102E+03 0.109E+01 0.569E+01 0.497E+01 0.778E-04 0.212E-03 0.140E-01 -.172E+02 -.558E+02 0.403E+02 0.186E+02 0.623E+02 -.357E+02 -.143E+01 -.651E+01 -.494E+01 0.577E-03 0.108E-03 0.135E-01 0.139E+02 0.500E+02 0.973E+02 -.149E+02 -.557E+02 -.102E+03 0.109E+01 0.569E+01 0.497E+01 -.916E-04 0.196E-03 0.153E-01 -.172E+02 -.558E+02 0.403E+02 0.186E+02 0.623E+02 -.357E+02 -.143E+01 -.651E+01 -.494E+01 0.305E-03 -.233E-03 0.129E-01 0.237E+02 -.289E+02 -.596E+02 -.262E+02 0.331E+02 0.545E+02 0.255E+01 -.432E+01 0.516E+01 0.129E-03 -.226E-03 0.145E-01 0.296E+02 0.534E+02 -.233E+03 -.329E+02 -.585E+02 0.239E+03 0.325E+01 0.506E+01 -.553E+01 0.227E-02 0.789E-03 0.413E-02 0.237E+02 -.289E+02 -.596E+02 -.262E+02 0.331E+02 0.545E+02 0.255E+01 -.432E+01 0.516E+01 0.128E-03 -.171E-03 0.144E-01 0.296E+02 0.534E+02 -.233E+03 -.329E+02 -.585E+02 0.239E+03 0.325E+01 0.506E+01 -.553E+01 0.227E-02 0.789E-03 0.414E-02 -.424E+02 0.192E+02 -.951E+02 0.473E+02 -.218E+02 0.924E+02 -.519E+01 0.278E+01 0.280E+01 0.590E-04 -.255E-03 0.145E-01 -.723E+02 -.371E+02 -.204E+03 0.793E+02 0.408E+02 0.207E+03 -.668E+01 -.360E+01 -.310E+01 -.100E-02 -.118E-02 0.671E-02 -.424E+02 0.192E+02 -.951E+02 0.473E+02 -.218E+02 0.924E+02 -.519E+01 0.278E+01 0.280E+01 0.597E-04 -.185E-03 0.144E-01 -.723E+02 -.371E+02 -.204E+03 0.793E+02 0.408E+02 0.207E+03 -.668E+01 -.360E+01 -.310E+01 -.999E-03 -.117E-02 0.672E-02 0.451E+02 0.117E+02 -.813E+02 -.507E+02 -.141E+02 0.776E+02 0.569E+01 0.241E+01 0.374E+01 0.107E-04 0.297E-03 0.146E-01 0.701E+02 -.301E+02 -.212E+03 -.765E+02 0.327E+02 0.215E+03 0.646E+01 -.281E+01 -.377E+01 -.363E-03 0.406E-03 0.582E-02 0.451E+02 0.117E+02 -.813E+02 -.507E+02 -.141E+02 0.776E+02 0.569E+01 0.241E+01 0.374E+01 0.631E-05 0.225E-03 0.146E-01 0.701E+02 -.301E+02 -.212E+03 -.765E+02 0.327E+02 0.215E+03 0.646E+01 -.281E+01 -.377E+01 -.362E-03 0.398E-03 0.581E-02 0.166E+02 -.569E+02 -.160E+03 -.184E+02 0.641E+02 0.163E+03 0.177E+01 -.720E+01 -.324E+01 -.276E-03 0.158E-03 0.132E-01 0.116E+02 0.528E+02 -.133E+03 -.133E+02 -.592E+02 0.129E+03 0.162E+01 0.641E+01 0.352E+01 -.915E-04 0.599E-03 0.109E-01 0.166E+02 -.569E+02 -.160E+03 -.184E+02 0.641E+02 0.163E+03 0.177E+01 -.720E+01 -.324E+01 -.275E-03 0.135E-03 0.132E-01 0.116E+02 0.528E+02 -.133E+03 -.133E+02 -.592E+02 0.129E+03 0.162E+01 0.641E+01 0.352E+01 -.902E-04 0.604E-03 0.109E-01 0.703E+02 -.110E+02 -.225E+03 -.771E+02 0.119E+02 0.230E+03 0.682E+01 -.949E+00 -.438E+01 0.389E-03 0.787E-03 -.391E-03 0.391E+02 0.726E+01 -.300E+02 -.453E+02 -.817E+01 0.259E+02 0.632E+01 0.933E+00 0.417E+01 0.148E-03 -.111E-04 0.151E-01 0.703E+02 -.110E+02 -.225E+03 -.771E+02 0.119E+02 0.230E+03 0.682E+01 -.949E+00 -.438E+01 0.390E-03 0.782E-03 -.388E-03 0.391E+02 0.726E+01 -.300E+02 -.453E+02 -.817E+01 0.259E+02 0.632E+01 0.933E+00 0.417E+01 0.162E-03 -.620E-04 0.150E-01 -.686E+02 -.691E+01 -.229E+03 0.752E+02 0.740E+01 0.233E+03 -.665E+01 -.466E+00 -.474E+01 -.147E-02 -.131E-03 -.648E-03 -.380E+02 0.505E+01 -.297E+02 0.441E+02 -.549E+01 0.252E+02 -.609E+01 0.455E+00 0.451E+01 0.138E-04 -.109E-03 0.151E-01 -.686E+02 -.691E+01 -.229E+03 0.752E+02 0.740E+01 0.233E+03 -.665E+01 -.466E+00 -.474E+01 -.147E-02 -.125E-03 -.650E-03 -.380E+02 0.505E+01 -.297E+02 0.441E+02 -.549E+01 0.252E+02 -.609E+01 0.455E+00 0.451E+01 0.871E-05 -.539E-04 0.153E-01 ----------------------------------------------------------------------------------------------- 0.598E+02 -.172E+02 -.130E+03 -.462E-12 0.560E-13 -.119E-11 -.598E+02 0.172E+02 0.126E+03 -.483E-02 0.570E-01 0.349E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00210 -0.00066 15.23226 0.014299 -0.010416 -0.221015 3.60313 4.94964 15.23226 0.014299 -0.010416 -0.221015 6.76360 8.92056 21.20439 0.003314 0.110994 -0.318951 3.15837 3.97027 21.20439 0.003314 0.110994 -0.318951 3.21632 8.12586 18.23529 0.280381 0.371930 -0.311165 3.98002 1.78025 12.32995 0.228218 -0.261444 0.750457 6.82155 3.17557 18.23529 0.280381 0.371930 -0.311165 0.37478 6.73054 12.32995 0.228218 -0.261444 0.750457 0.68055 2.16989 18.56664 -0.009671 0.036785 0.312690 6.54192 7.73195 12.05842 -0.214576 0.242994 0.049609 4.28578 7.12019 18.56664 -0.009671 0.036785 0.312690 2.93669 2.78166 12.05842 -0.214576 0.242994 0.049609 3.18023 9.15433 19.33824 -0.033601 0.069011 0.282381 4.03264 0.76018 11.28599 0.016614 -0.053816 0.009572 6.78547 4.20403 19.33824 -0.033601 0.069011 0.282381 0.42741 5.71048 11.28599 0.016614 -0.053816 0.009572 3.54208 8.77549 16.93629 -0.120738 -0.278485 0.674015 3.67825 1.12166 13.70532 0.078757 0.147534 -0.267272 7.14732 3.82520 16.93629 -0.120738 -0.278485 0.674015 0.07301 6.07195 13.70532 0.078757 0.147534 -0.267272 1.89596 7.44978 18.15144 -0.103365 0.002118 0.323335 5.31140 2.45709 12.48311 -0.059083 0.011789 0.138314 5.50120 2.49949 18.15144 -0.103365 0.002118 0.323335 1.70617 7.40738 12.48311 -0.059083 0.011789 0.138314 1.59088 0.70194 16.39892 -0.595484 0.330325 -0.089694 5.62549 9.18675 14.21337 -0.454971 0.094974 -0.301329 5.19612 5.65224 16.39892 -0.595484 0.330325 -0.089694 2.02025 4.23646 14.21337 -0.454971 0.094974 -0.301329 2.37596 4.99065 16.98234 0.532818 0.108686 0.264964 4.83491 4.88685 13.65708 0.520214 -0.058754 -0.010942 5.98120 0.04035 16.98234 0.532818 0.108686 0.264964 1.22967 9.83714 13.65708 0.520214 -0.058754 -0.010942 0.38875 7.92544 15.80161 -0.000631 -0.212531 0.275849 6.79541 1.96453 14.81339 -0.286083 0.038949 0.097142 3.99398 2.97514 15.80161 -0.000631 -0.212531 0.275849 3.19017 6.91482 14.81339 -0.286083 0.038949 0.097142 1.05580 0.32226 20.55286 0.459844 0.023932 -0.512294 1.06950 7.60690 22.03683 -0.239558 0.073376 -0.364355 4.66104 5.27256 20.55286 0.459844 0.023932 -0.512294 4.67474 2.65660 22.03683 -0.239558 0.073376 -0.364355 1.77133 5.27276 20.54425 -0.531536 -0.138412 -0.037836 1.77575 2.62977 22.04321 -0.036071 -0.129743 0.169670 5.37657 0.32246 20.54425 -0.531536 -0.138412 -0.037836 5.38098 7.58007 22.04321 -0.036071 -0.129743 0.169670 3.18335 5.11413 22.98492 0.118500 0.011323 -0.139848 3.18485 2.81202 19.58230 -0.072192 -0.185992 -0.408940 6.78859 0.16383 22.98492 0.118500 0.011323 -0.139848 6.79008 7.76231 19.58230 -0.072192 -0.185992 -0.408940 1.36336 1.22708 17.19350 0.087216 -0.042523 -0.047789 5.84616 8.67276 13.38797 -0.047627 0.000377 0.076339 4.96859 6.17738 17.19350 0.087216 -0.042523 -0.047789 2.24092 3.72247 13.38797 -0.047627 0.000377 0.076339 2.32971 0.10563 16.60181 0.409252 -0.248207 0.036629 4.87269 9.80862 13.96860 0.245770 -0.129466 0.060800 5.93495 5.05592 16.60181 0.409252 -0.248207 0.036629 1.26745 4.85833 13.96860 0.245770 -0.129466 0.060800 1.52474 4.52419 16.86470 -0.265750 -0.121578 -0.174349 5.69979 5.38892 13.69961 -0.143446 -0.024162 -0.108771 5.12997 9.47448 16.86470 -0.265750 -0.121578 -0.174349 2.09456 0.43863 13.69961 -0.143446 -0.024162 -0.108771 2.18051 5.82170 17.46442 -0.087783 -0.042401 -0.131502 5.02321 4.08438 13.10839 -0.089577 0.070919 -0.058438 5.78574 0.87141 17.46442 -0.087783 -0.042401 -0.131502 1.41797 9.03468 13.10839 -0.089577 0.070919 -0.058438 0.99440 7.65695 16.52438 -0.141916 0.033472 -0.402462 6.22984 2.23324 14.04239 0.127051 -0.106972 -0.143574 4.59963 2.70665 16.52438 -0.141916 0.033472 -0.402462 2.62461 7.18353 14.04239 0.127051 -0.106972 -0.143574 0.26754 7.16854 15.16548 0.047106 0.079850 -0.174121 6.94658 2.73731 15.38838 0.060268 0.013343 -0.223470 3.87278 2.21825 15.16548 0.047106 0.079850 -0.174121 3.34135 7.68760 15.38838 0.060268 0.013343 -0.223470 0.70481 0.92616 19.82113 0.084788 -0.078430 0.139004 0.70114 7.00717 22.71622 -0.156527 -0.063599 0.304448 4.31005 5.87646 19.82113 0.084788 -0.078430 0.139004 4.30637 2.05688 22.71622 -0.156527 -0.063599 0.304448 1.87106 9.78580 20.10002 -0.335824 0.179622 0.137962 1.85936 8.02559 22.42819 0.383672 0.124475 0.210406 5.47629 4.83551 20.10002 -0.335824 0.179622 0.137962 5.46460 3.07529 22.42819 0.383672 0.124475 0.210406 0.96528 4.94873 20.03306 0.199595 0.019192 -0.009554 0.97065 2.96105 22.49734 0.125922 -0.126097 -0.123622 4.57051 -0.00157 20.03306 0.199595 0.019192 -0.009554 4.57589 7.91135 22.49734 0.125922 -0.126097 -0.123622 1.54107 6.13961 20.94054 0.058822 -0.009713 -0.181006 1.53500 1.77752 21.57812 -0.037784 0.075972 -0.102051 5.14631 1.18931 20.94054 0.058822 -0.009713 -0.181006 5.14023 6.72781 21.57812 -0.037784 0.075972 -0.102051 2.37891 5.22731 23.52819 -0.063401 -0.023301 0.244814 2.36509 2.69186 19.02765 0.165190 0.031207 0.124813 5.98414 0.27701 23.52819 -0.063401 -0.023301 0.244814 5.97033 7.64215 19.02765 0.165190 0.031207 0.124813 0.35934 0.21776 23.57133 -0.047062 0.011594 0.134789 0.37293 7.70536 18.98069 -0.073357 0.031296 0.046345 3.96457 5.16806 23.57133 -0.047062 0.011594 0.134789 3.97817 2.75507 18.98069 -0.073357 0.031296 0.046345 ----------------------------------------------------------------------------------- total drift: 0.000178 0.002097 0.012642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6529045265 eV energy without entropy= -500.5817234536 energy(sigma->0) = -500.61731399 d Force = 0.2534592E+00[ 0.591E-01, 0.448E+00] d Energy = 0.2524906E+00 0.969E-03 d Force = 0.2968032E+02[ 0.300E+02, 0.294E+02] d Ewald = 0.2967845E+02 0.188E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.252491 1 .order -0.253459 -0.447795 -0.059123 (g-gl).g = 0.527E+00 g.g = 0.520E+00 gl.gl = 0.175E+01 g(Force) = 0.520E+00 g(Stress)= 0.000E+00 ortho =-0.670E-02 gamma = 0.30146 trial = 0.86373 opt step = 0.99743 (harmonic = 0.99512) maximal distance =0.02485425 next E = -500.657477 (d E = -0.25706) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2191503E-02 (-0.1234916E+00) number of electron 319.9999996 magnetization augmentation part 24.2747280 magnetization free energy = -0.495691890282E+03 energy without entropy= -0.495621625280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4544003E-01 (-0.4326136E-02) number of electron 319.9999996 magnetization augmentation part 24.1571304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1444 0.1444 free energy = -0.495737330317E+03 energy without entropy= -0.495677356121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4307518E-01 (-0.5326192E-02) number of electron 319.9999996 magnetization augmentation part 24.2842608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5689 1.0276 0.1103 free energy = -0.495694255138E+03 energy without entropy= -0.495625334223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2209954E-02 (-0.4818544E-03) number of electron 319.9999996 magnetization augmentation part 24.2203495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4678 1.1090 0.1011 0.1934 free energy = -0.495696465091E+03 energy without entropy= -0.495622521625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7460318E-03 (-0.1807039E-02) number of electron 319.9999996 magnetization augmentation part 24.2512723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3973 1.1529 0.2759 0.1044 0.0559 free energy = -0.495695719059E+03 energy without entropy= -0.495625327085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1818491E-02 (-0.1244942E-02) number of electron 319.9999996 magnetization augmentation part 24.2691076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5483 1.5535 0.8228 0.2154 0.1017 0.0483 free energy = -0.495693900569E+03 energy without entropy= -0.495623969396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9413509E-04 (-0.1393188E-03) number of electron 319.9999996 magnetization augmentation part 24.2676544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5941 1.9465 0.9413 0.2925 0.2337 0.1020 0.0484 free energy = -0.495693806434E+03 energy without entropy= -0.495623014688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.9673036E-05 (-0.8541513E-04) number of electron 319.9999996 magnetization augmentation part 24.2714263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6282 2.1769 0.9105 0.6760 0.2698 0.2137 0.1019 0.0484 free energy = -0.495693796761E+03 energy without entropy= -0.495623793414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1051489E-03 (-0.1405388E-04) number of electron 319.9999996 magnetization augmentation part 24.2589206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.3005 0.8891 0.8891 0.5019 0.2655 0.2142 0.1019 0.0484 free energy = -0.495693691612E+03 energy without entropy= -0.495622547677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9800187E-05 (-0.7498672E-05) number of electron 319.9999996 magnetization augmentation part 24.2589206 magnetization free energy = -0.495693681812E+03 energy without entropy= -0.495622735368E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0662 2 -41.0662 3 -44.5782 4 -44.5782 5 -99.4701 6 -96.4249 7 -99.4701 8 -96.4252 9 -79.2138 10 -76.3819 11 -79.2138 12 -76.3819 13 -79.2651 14 -76.2589 15 -79.2651 16 -76.2600 17 -78.7813 18 -76.3019 19 -78.7813 20 -76.3030 21 -79.1446 22 -76.4445 23 -79.1446 24 -76.4443 25 -78.0932 26 -76.7786 27 -78.0932 28 -76.7785 29 -78.1508 30 -76.6001 31 -78.1508 32 -76.6001 33 -77.6256 34 -77.3271 35 -77.6256 36 -77.3271 37 -80.4474 38 -82.0363 39 -80.4474 40 -82.0363 41 -80.3128 42 -81.1132 43 -80.3128 44 -81.1132 45 -81.8262 46 -79.9508 47 -81.8262 48 -79.9508 49 -41.9776 50 -40.0393 51 -41.9776 52 -40.0393 53 -41.9546 54 -39.9403 55 -41.9546 56 -39.9404 57 -41.8262 58 -39.7958 59 -41.8262 60 -39.7957 61 -42.0165 62 -40.0500 63 -42.0165 64 -40.0500 65 -41.6024 66 -40.5223 67 -41.6025 68 -40.5223 69 -40.7624 70 -41.2572 71 -40.7623 72 -41.2572 73 -43.4249 74 -45.5951 75 -43.4249 76 -45.5951 77 -43.1122 78 -45.6092 79 -43.1122 80 -45.6092 81 -43.2357 82 -44.8888 83 -43.2357 84 -44.8888 85 -44.0889 86 -44.1620 87 -44.0889 88 -44.1620 89 -45.4882 90 -43.1892 91 -45.4882 92 -43.1892 93 -45.4723 94 -43.1177 95 -45.4723 96 -43.1177 E-fermi : -2.4454 XC(G=0): -4.4346 alpha+bet : -3.1374 Fermi energy: -2.4453719068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7864 2.00000 2 -27.7748 2.00000 3 -26.7214 2.00000 4 -26.6979 2.00000 5 -26.4309 2.00000 6 -26.4131 2.00000 7 -25.6649 2.00000 8 -25.6625 2.00000 9 -24.9839 2.00000 10 -24.9409 2.00000 11 -24.8938 2.00000 12 -24.8847 2.00000 13 -24.8042 2.00000 14 -24.7924 2.00000 15 -24.4943 2.00000 16 -24.4760 2.00000 17 -23.7784 2.00000 18 -23.7499 2.00000 19 -23.6556 2.00000 20 -23.6160 2.00000 21 -23.5702 2.00000 22 -23.5045 2.00000 23 -22.9012 2.00000 24 -22.8316 2.00000 25 -22.8260 2.00000 26 -22.8045 2.00000 27 -22.2351 2.00000 28 -22.2314 2.00000 29 -21.9493 2.00000 30 -21.9406 2.00000 31 -21.4521 2.00000 32 -21.3727 2.00000 33 -21.2622 2.00000 34 -21.2192 2.00000 35 -20.8424 2.00000 36 -20.8267 2.00000 37 -20.7437 2.00000 38 -20.7337 2.00000 39 -20.4002 2.00000 40 -20.3199 2.00000 41 -14.5859 2.00000 42 -14.5412 2.00000 43 -14.4098 2.00000 44 -14.3849 2.00000 45 -14.0696 2.00000 46 -13.8361 2.00000 47 -13.6060 2.00000 48 -13.5804 2.00000 49 -12.9691 2.00000 50 -12.9464 2.00000 51 -12.8583 2.00000 52 -12.6781 2.00000 53 -12.5028 2.00000 54 -12.4014 2.00000 55 -11.8746 2.00000 56 -11.6994 2.00000 57 -11.6060 2.00000 58 -11.4802 2.00000 59 -11.2988 2.00000 60 -11.2361 2.00000 61 -11.1714 2.00000 62 -11.1192 2.00000 63 -11.0519 2.00000 64 -10.9932 2.00000 65 -10.8960 2.00000 66 -10.8919 2.00000 67 -10.6896 2.00000 68 -10.6753 2.00000 69 -10.5996 2.00000 70 -10.4995 2.00000 71 -10.4209 2.00000 72 -10.2389 2.00000 73 -10.1693 2.00000 74 -10.1531 2.00000 75 -10.0460 2.00000 76 -9.9690 2.00000 77 -9.9427 2.00000 78 -9.7767 2.00000 79 -9.7499 2.00000 80 -9.6056 2.00000 81 -9.5809 2.00000 82 -9.4277 2.00000 83 -9.3764 2.00000 84 -9.3627 2.00000 85 -9.1927 2.00000 86 -9.0242 2.00000 87 -8.9707 2.00000 88 -8.9003 2.00000 89 -8.5610 2.00000 90 -8.4185 2.00000 91 -8.4129 2.00000 92 -8.3309 2.00000 93 -8.1920 2.00000 94 -8.1534 2.00000 95 -8.0773 2.00000 96 -8.0729 2.00000 97 -8.0240 2.00000 98 -7.8935 2.00000 99 -7.8532 2.00000 100 -7.7774 2.00000 101 -7.7193 2.00000 102 -7.6383 2.00000 103 -7.6183 2.00000 104 -7.6148 2.00000 105 -7.5075 2.00000 106 -7.4973 2.00000 107 -7.4775 2.00000 108 -7.4172 2.00000 109 -7.3936 2.00000 110 -7.3030 2.00000 111 -7.2983 2.00000 112 -7.2077 2.00000 113 -7.1593 2.00000 114 -7.1095 2.00000 115 -7.0580 2.00000 116 -6.9619 2.00000 117 -6.9451 2.00000 118 -6.8677 2.00000 119 -6.7983 2.00000 120 -6.6852 2.00000 121 -6.6547 2.00000 122 -6.5738 2.00000 123 -6.4500 2.00000 124 -6.2786 2.00000 125 -6.2349 2.00000 126 -6.1533 2.00000 127 -5.6520 2.00000 128 -5.6398 2.00000 129 -5.4084 2.00000 130 -5.4006 2.00000 131 -5.3588 2.00000 132 -5.3402 2.00000 133 -5.2448 2.00000 134 -5.2361 2.00000 135 -5.0812 2.00000 136 -5.0648 2.00000 137 -4.8801 2.00000 138 -4.7110 2.00000 139 -4.7049 2.00000 140 -4.6325 2.00000 141 -4.5673 2.00000 142 -4.5240 2.00000 143 -4.3953 2.00000 144 -4.3562 2.00000 145 -4.2803 2.00000 146 -4.2404 2.00000 147 -4.1476 2.00000 148 -4.1293 2.00000 149 -4.0729 2.00000 150 -4.0577 2.00000 151 -3.8401 2.00000 152 -3.7260 2.00000 153 -3.4476 2.00000 154 -3.4434 2.00000 155 -2.8436 2.00000 156 -2.6374 2.00000 157 -2.5919 1.99997 158 -2.5375 1.99086 159 -2.5103 1.93367 160 -2.4650 1.42069 161 -2.4564 1.24485 162 -1.5692 0.00000 163 -1.3230 0.00000 164 -0.3437 0.00000 165 -0.0262 0.00000 166 0.6367 0.00000 167 0.6745 0.00000 168 0.7556 0.00000 169 1.2086 0.00000 170 1.3514 0.00000 171 1.4585 0.00000 172 1.6998 0.00000 173 1.8043 0.00000 174 2.1685 0.00000 175 2.2627 0.00000 176 2.2944 0.00000 177 2.4840 0.00000 178 2.5300 0.00000 179 2.9237 0.00000 180 2.9448 0.00000 181 3.0833 0.00000 182 3.1395 0.00000 183 3.2010 0.00000 184 3.2965 0.00000 185 3.4845 0.00000 186 3.5197 0.00000 187 3.6057 0.00000 188 3.6587 0.00000 189 3.7346 0.00000 190 3.7956 0.00000 191 3.8723 0.00000 192 3.9078 0.00000 193 3.9199 0.00000 194 4.0143 0.00000 195 4.1161 0.00000 196 4.1784 0.00000 197 4.2233 0.00000 198 4.2607 0.00000 199 4.3361 0.00000 200 4.4504 0.00000 201 4.4884 0.00000 202 4.5983 0.00000 203 4.7559 0.00000 204 4.7665 0.00000 205 4.8968 0.00000 206 4.9707 0.00000 207 5.0275 0.00000 208 5.1003 0.00000 209 5.1302 0.00000 210 5.1702 0.00000 211 5.2705 0.00000 212 5.2707 0.00000 213 5.3229 0.00000 214 5.3777 0.00000 215 5.3869 0.00000 216 5.4782 0.00000 217 5.5675 0.00000 218 5.5983 0.00000 219 5.6808 0.00000 220 5.6932 0.00000 221 5.7172 0.00000 222 5.7761 0.00000 223 5.8608 0.00000 224 5.8856 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7818 2.00000 2 -27.7760 2.00000 3 -26.7148 2.00000 4 -26.7030 2.00000 5 -26.4268 2.00000 6 -26.4179 2.00000 7 -25.6653 2.00000 8 -25.6642 2.00000 9 -24.9501 2.00000 10 -24.9234 2.00000 11 -24.8914 2.00000 12 -24.8869 2.00000 13 -24.8396 2.00000 14 -24.8307 2.00000 15 -24.5096 2.00000 16 -24.5040 2.00000 17 -23.7397 2.00000 18 -23.7219 2.00000 19 -23.6412 2.00000 20 -23.6177 2.00000 21 -23.5522 2.00000 22 -23.5162 2.00000 23 -22.9413 2.00000 24 -22.9084 2.00000 25 -22.7707 2.00000 26 -22.7508 2.00000 27 -22.2344 2.00000 28 -22.2326 2.00000 29 -21.9502 2.00000 30 -21.9458 2.00000 31 -21.4162 2.00000 32 -21.3698 2.00000 33 -21.2693 2.00000 34 -21.2553 2.00000 35 -20.8353 2.00000 36 -20.8276 2.00000 37 -20.7512 2.00000 38 -20.7457 2.00000 39 -20.3687 2.00000 40 -20.3297 2.00000 41 -14.5694 2.00000 42 -14.5456 2.00000 43 -14.4006 2.00000 44 -14.3860 2.00000 45 -14.0973 2.00000 46 -14.0028 2.00000 47 -13.6075 2.00000 48 -13.5956 2.00000 49 -13.0192 2.00000 50 -12.9700 2.00000 51 -12.7590 2.00000 52 -12.6637 2.00000 53 -12.4783 2.00000 54 -12.2765 2.00000 55 -11.8130 2.00000 56 -11.7167 2.00000 57 -11.6230 2.00000 58 -11.6139 2.00000 59 -11.2445 2.00000 60 -11.1722 2.00000 61 -11.1652 2.00000 62 -11.0772 2.00000 63 -10.9797 2.00000 64 -10.9165 2.00000 65 -10.8527 2.00000 66 -10.8320 2.00000 67 -10.7243 2.00000 68 -10.7019 2.00000 69 -10.6489 2.00000 70 -10.5647 2.00000 71 -10.4071 2.00000 72 -10.3881 2.00000 73 -10.1518 2.00000 74 -10.1298 2.00000 75 -10.0843 2.00000 76 -10.0438 2.00000 77 -9.8210 2.00000 78 -9.8057 2.00000 79 -9.6889 2.00000 80 -9.5602 2.00000 81 -9.5314 2.00000 82 -9.4444 2.00000 83 -9.4111 2.00000 84 -9.3726 2.00000 85 -9.0973 2.00000 86 -9.0358 2.00000 87 -9.0054 2.00000 88 -8.9480 2.00000 89 -8.4935 2.00000 90 -8.4584 2.00000 91 -8.4241 2.00000 92 -8.3761 2.00000 93 -8.1667 2.00000 94 -8.1665 2.00000 95 -8.1110 2.00000 96 -8.0668 2.00000 97 -8.0343 2.00000 98 -7.9760 2.00000 99 -7.9249 2.00000 100 -7.8228 2.00000 101 -7.7018 2.00000 102 -7.6343 2.00000 103 -7.6228 2.00000 104 -7.6083 2.00000 105 -7.5487 2.00000 106 -7.5397 2.00000 107 -7.4064 2.00000 108 -7.3907 2.00000 109 -7.3488 2.00000 110 -7.2970 2.00000 111 -7.2934 2.00000 112 -7.2435 2.00000 113 -7.1289 2.00000 114 -7.0791 2.00000 115 -6.9772 2.00000 116 -6.9619 2.00000 117 -6.9189 2.00000 118 -6.8511 2.00000 119 -6.8275 2.00000 120 -6.7419 2.00000 121 -6.7303 2.00000 122 -6.6325 2.00000 123 -6.3586 2.00000 124 -6.3101 2.00000 125 -6.2066 2.00000 126 -6.1395 2.00000 127 -5.7226 2.00000 128 -5.7096 2.00000 129 -5.4411 2.00000 130 -5.4017 2.00000 131 -5.3387 2.00000 132 -5.3241 2.00000 133 -5.2315 2.00000 134 -5.2222 2.00000 135 -5.0638 2.00000 136 -5.0494 2.00000 137 -4.8485 2.00000 138 -4.7971 2.00000 139 -4.6927 2.00000 140 -4.6451 2.00000 141 -4.5701 2.00000 142 -4.5433 2.00000 143 -4.3931 2.00000 144 -4.3688 2.00000 145 -4.3066 2.00000 146 -4.2913 2.00000 147 -4.1775 2.00000 148 -4.1594 2.00000 149 -4.0674 2.00000 150 -4.0489 2.00000 151 -3.7454 2.00000 152 -3.7080 2.00000 153 -3.4538 2.00000 154 -3.4474 2.00000 155 -2.6275 2.00000 156 -2.6037 1.99999 157 -2.5219 1.96960 158 -2.5093 1.92935 159 -2.4721 1.54974 160 -2.4686 1.48816 161 -2.4674 1.46589 162 -1.6327 0.00000 163 -1.1546 0.00000 164 -0.5586 0.00000 165 -0.4076 0.00000 166 0.0366 0.00000 167 0.4009 0.00000 168 1.0454 0.00000 169 1.3575 0.00000 170 1.6209 0.00000 171 1.7535 0.00000 172 1.9478 0.00000 173 2.2733 0.00000 174 2.3156 0.00000 175 2.4052 0.00000 176 2.4927 0.00000 177 2.6479 0.00000 178 2.7179 0.00000 179 2.8533 0.00000 180 2.8911 0.00000 181 3.0621 0.00000 182 3.0916 0.00000 183 3.2898 0.00000 184 3.4049 0.00000 185 3.4125 0.00000 186 3.4500 0.00000 187 3.5300 0.00000 188 3.6022 0.00000 189 3.6642 0.00000 190 3.6700 0.00000 191 3.8249 0.00000 192 3.8756 0.00000 193 3.9579 0.00000 194 4.0323 0.00000 195 4.0956 0.00000 196 4.1517 0.00000 197 4.2893 0.00000 198 4.3282 0.00000 199 4.3516 0.00000 200 4.4400 0.00000 201 4.4988 0.00000 202 4.5565 0.00000 203 4.6291 0.00000 204 4.6494 0.00000 205 4.6863 0.00000 206 4.7602 0.00000 207 4.9096 0.00000 208 4.9368 0.00000 209 5.1054 0.00000 210 5.1732 0.00000 211 5.2481 0.00000 212 5.2485 0.00000 213 5.2752 0.00000 214 5.3618 0.00000 215 5.4859 0.00000 216 5.4976 0.00000 217 5.5289 0.00000 218 5.5801 0.00000 219 5.5878 0.00000 220 5.6606 0.00000 221 5.7346 0.00000 222 5.7866 0.00000 223 5.7966 0.00000 224 5.8579 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7806 2.00000 2 -27.7806 2.00000 3 -26.7100 2.00000 4 -26.7100 2.00000 5 -26.4217 2.00000 6 -26.4217 2.00000 7 -25.6638 2.00000 8 -25.6638 2.00000 9 -24.9622 2.00000 10 -24.9622 2.00000 11 -24.8895 2.00000 12 -24.8891 2.00000 13 -24.7981 2.00000 14 -24.7981 2.00000 15 -24.4853 2.00000 16 -24.4853 2.00000 17 -23.7649 2.00000 18 -23.7649 2.00000 19 -23.6450 2.00000 20 -23.6450 2.00000 21 -23.5282 2.00000 22 -23.5282 2.00000 23 -22.8599 2.00000 24 -22.8599 2.00000 25 -22.8212 2.00000 26 -22.8211 2.00000 27 -22.2329 2.00000 28 -22.2329 2.00000 29 -21.9454 2.00000 30 -21.9454 2.00000 31 -21.4129 2.00000 32 -21.4129 2.00000 33 -21.2416 2.00000 34 -21.2415 2.00000 35 -20.8328 2.00000 36 -20.8324 2.00000 37 -20.7410 2.00000 38 -20.7408 2.00000 39 -20.3583 2.00000 40 -20.3577 2.00000 41 -14.5665 2.00000 42 -14.5665 2.00000 43 -14.3951 2.00000 44 -14.3951 2.00000 45 -13.9600 2.00000 46 -13.9600 2.00000 47 -13.5940 2.00000 48 -13.5940 2.00000 49 -12.9863 2.00000 50 -12.9863 2.00000 51 -12.7204 2.00000 52 -12.7204 2.00000 53 -12.4665 2.00000 54 -12.4665 2.00000 55 -11.7875 2.00000 56 -11.7875 2.00000 57 -11.4407 2.00000 58 -11.4407 2.00000 59 -11.3994 2.00000 60 -11.3994 2.00000 61 -11.1563 2.00000 62 -11.1563 2.00000 63 -11.0293 2.00000 64 -11.0293 2.00000 65 -10.8218 2.00000 66 -10.8217 2.00000 67 -10.6610 2.00000 68 -10.6610 2.00000 69 -10.6000 2.00000 70 -10.6000 2.00000 71 -10.3506 2.00000 72 -10.3506 2.00000 73 -10.1723 2.00000 74 -10.1723 2.00000 75 -9.9776 2.00000 76 -9.9776 2.00000 77 -9.8675 2.00000 78 -9.8675 2.00000 79 -9.7045 2.00000 80 -9.7045 2.00000 81 -9.3895 2.00000 82 -9.3895 2.00000 83 -9.3638 2.00000 84 -9.3638 2.00000 85 -9.1777 2.00000 86 -9.1776 2.00000 87 -9.0124 2.00000 88 -9.0124 2.00000 89 -8.4322 2.00000 90 -8.4322 2.00000 91 -8.4125 2.00000 92 -8.4125 2.00000 93 -8.1575 2.00000 94 -8.1575 2.00000 95 -7.9687 2.00000 96 -7.9686 2.00000 97 -7.8775 2.00000 98 -7.8774 2.00000 99 -7.8230 2.00000 100 -7.8229 2.00000 101 -7.7280 2.00000 102 -7.7279 2.00000 103 -7.6553 2.00000 104 -7.6553 2.00000 105 -7.5439 2.00000 106 -7.5439 2.00000 107 -7.4494 2.00000 108 -7.4493 2.00000 109 -7.3489 2.00000 110 -7.3488 2.00000 111 -7.3205 2.00000 112 -7.3203 2.00000 113 -7.1152 2.00000 114 -7.1152 2.00000 115 -7.0320 2.00000 116 -7.0320 2.00000 117 -6.8731 2.00000 118 -6.8731 2.00000 119 -6.7423 2.00000 120 -6.7423 2.00000 121 -6.6133 2.00000 122 -6.6133 2.00000 123 -6.2982 2.00000 124 -6.2982 2.00000 125 -6.2409 2.00000 126 -6.2409 2.00000 127 -5.6463 2.00000 128 -5.6463 2.00000 129 -5.3858 2.00000 130 -5.3858 2.00000 131 -5.3494 2.00000 132 -5.3494 2.00000 133 -5.2347 2.00000 134 -5.2347 2.00000 135 -5.1170 2.00000 136 -5.1169 2.00000 137 -4.7644 2.00000 138 -4.7642 2.00000 139 -4.6716 2.00000 140 -4.6714 2.00000 141 -4.5436 2.00000 142 -4.5433 2.00000 143 -4.3624 2.00000 144 -4.3621 2.00000 145 -4.2657 2.00000 146 -4.2655 2.00000 147 -4.1581 2.00000 148 -4.1577 2.00000 149 -4.0797 2.00000 150 -4.0797 2.00000 151 -3.7675 2.00000 152 -3.7675 2.00000 153 -3.4458 2.00000 154 -3.4458 2.00000 155 -2.6103 2.00000 156 -2.6101 2.00000 157 -2.5250 1.97578 158 -2.5245 1.97483 159 -2.4646 1.41420 160 -2.4645 1.41094 161 -2.4465 1.02461 162 -2.4465 1.02459 163 -0.3847 0.00000 164 -0.3847 0.00000 165 0.1455 0.00000 166 0.1455 0.00000 167 0.6060 0.00000 168 0.6060 0.00000 169 1.1770 0.00000 170 1.1770 0.00000 171 1.4655 0.00000 172 1.4655 0.00000 173 2.2055 0.00000 174 2.2055 0.00000 175 2.3119 0.00000 176 2.3119 0.00000 177 2.7909 0.00000 178 2.7909 0.00000 179 2.8977 0.00000 180 2.8977 0.00000 181 3.0437 0.00000 182 3.0437 0.00000 183 3.2104 0.00000 184 3.2104 0.00000 185 3.4647 0.00000 186 3.4647 0.00000 187 3.5923 0.00000 188 3.5923 0.00000 189 3.7103 0.00000 190 3.7104 0.00000 191 3.8726 0.00000 192 3.8726 0.00000 193 4.0436 0.00000 194 4.0436 0.00000 195 4.1764 0.00000 196 4.1765 0.00000 197 4.2931 0.00000 198 4.2932 0.00000 199 4.3704 0.00000 200 4.3705 0.00000 201 4.5415 0.00000 202 4.5420 0.00000 203 4.6974 0.00000 204 4.6975 0.00000 205 4.8922 0.00000 206 4.8923 0.00000 207 4.9954 0.00000 208 4.9954 0.00000 209 5.1454 0.00000 210 5.1455 0.00000 211 5.2351 0.00000 212 5.2352 0.00000 213 5.2937 0.00000 214 5.2940 0.00000 215 5.4108 0.00000 216 5.4108 0.00000 217 5.4534 0.00000 218 5.4535 0.00000 219 5.6173 0.00000 220 5.6174 0.00000 221 5.7247 0.00000 222 5.7249 0.00000 223 5.8234 0.00000 224 5.8236 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7801 2.00000 2 -27.7778 2.00000 3 -26.7170 2.00000 4 -26.7002 2.00000 5 -26.4339 2.00000 6 -26.4115 2.00000 7 -25.6650 2.00000 8 -25.6648 2.00000 9 -24.9381 2.00000 10 -24.9370 2.00000 11 -24.8894 2.00000 12 -24.8889 2.00000 13 -24.8452 2.00000 14 -24.8214 2.00000 15 -24.5123 2.00000 16 -24.5028 2.00000 17 -23.7377 2.00000 18 -23.7266 2.00000 19 -23.6458 2.00000 20 -23.6152 2.00000 21 -23.5352 2.00000 22 -23.5280 2.00000 23 -22.9303 2.00000 24 -22.9215 2.00000 25 -22.7640 2.00000 26 -22.7563 2.00000 27 -22.2355 2.00000 28 -22.2309 2.00000 29 -21.9508 2.00000 30 -21.9462 2.00000 31 -21.4074 2.00000 32 -21.3759 2.00000 33 -21.2769 2.00000 34 -21.2487 2.00000 35 -20.8404 2.00000 36 -20.8228 2.00000 37 -20.7642 2.00000 38 -20.7325 2.00000 39 -20.3744 2.00000 40 -20.3246 2.00000 41 -14.5804 2.00000 42 -14.5334 2.00000 43 -14.4247 2.00000 44 -14.3652 2.00000 45 -14.1072 2.00000 46 -13.9831 2.00000 47 -13.6187 2.00000 48 -13.5887 2.00000 49 -13.0413 2.00000 50 -12.9329 2.00000 51 -12.8040 2.00000 52 -12.6935 2.00000 53 -12.4375 2.00000 54 -12.2296 2.00000 55 -11.7604 2.00000 56 -11.7598 2.00000 57 -11.5647 2.00000 58 -11.4853 2.00000 59 -11.4518 2.00000 60 -11.3635 2.00000 61 -11.1669 2.00000 62 -11.1523 2.00000 63 -10.9208 2.00000 64 -10.9194 2.00000 65 -10.7960 2.00000 66 -10.7651 2.00000 67 -10.7099 2.00000 68 -10.6835 2.00000 69 -10.6010 2.00000 70 -10.5085 2.00000 71 -10.4695 2.00000 72 -10.3624 2.00000 73 -10.1488 2.00000 74 -10.1194 2.00000 75 -10.0669 2.00000 76 -10.0152 2.00000 77 -9.8761 2.00000 78 -9.8149 2.00000 79 -9.6305 2.00000 80 -9.5838 2.00000 81 -9.5196 2.00000 82 -9.4542 2.00000 83 -9.4213 2.00000 84 -9.3317 2.00000 85 -9.1692 2.00000 86 -9.1165 2.00000 87 -9.0792 2.00000 88 -8.8999 2.00000 89 -8.5030 2.00000 90 -8.4567 2.00000 91 -8.4528 2.00000 92 -8.3550 2.00000 93 -8.2173 2.00000 94 -8.1328 2.00000 95 -8.0241 2.00000 96 -7.9941 2.00000 97 -7.9539 2.00000 98 -7.9471 2.00000 99 -7.8602 2.00000 100 -7.8418 2.00000 101 -7.7196 2.00000 102 -7.6924 2.00000 103 -7.6680 2.00000 104 -7.6315 2.00000 105 -7.5889 2.00000 106 -7.5266 2.00000 107 -7.4274 2.00000 108 -7.4170 2.00000 109 -7.3326 2.00000 110 -7.3195 2.00000 111 -7.2937 2.00000 112 -7.1650 2.00000 113 -7.1115 2.00000 114 -7.1064 2.00000 115 -7.0174 2.00000 116 -6.9977 2.00000 117 -6.9393 2.00000 118 -6.8492 2.00000 119 -6.8311 2.00000 120 -6.7384 2.00000 121 -6.7015 2.00000 122 -6.6415 2.00000 123 -6.2923 2.00000 124 -6.2588 2.00000 125 -6.2334 2.00000 126 -6.2171 2.00000 127 -5.7206 2.00000 128 -5.7042 2.00000 129 -5.4191 2.00000 130 -5.3913 2.00000 131 -5.3624 2.00000 132 -5.3172 2.00000 133 -5.2256 2.00000 134 -5.2144 2.00000 135 -5.0996 2.00000 136 -5.0246 2.00000 137 -4.8491 2.00000 138 -4.8060 2.00000 139 -4.6751 2.00000 140 -4.6564 2.00000 141 -4.5614 2.00000 142 -4.5337 2.00000 143 -4.4007 2.00000 144 -4.3975 2.00000 145 -4.3074 2.00000 146 -4.2752 2.00000 147 -4.1910 2.00000 148 -4.1905 2.00000 149 -4.1037 2.00000 150 -3.9532 2.00000 151 -3.7775 2.00000 152 -3.6949 2.00000 153 -3.4789 2.00000 154 -3.4229 2.00000 155 -2.6375 2.00000 156 -2.5978 1.99998 157 -2.5129 1.94399 158 -2.5124 1.94211 159 -2.4716 1.54132 160 -2.4672 1.46237 161 -2.1498 0.00000 162 -2.0891 0.00000 163 -1.1310 0.00000 164 -0.8771 0.00000 165 0.0358 0.00000 166 0.2049 0.00000 167 0.7456 0.00000 168 0.9545 0.00000 169 1.4657 0.00000 170 1.5749 0.00000 171 1.6593 0.00000 172 1.7350 0.00000 173 1.9155 0.00000 174 2.0278 0.00000 175 2.4068 0.00000 176 2.4637 0.00000 177 2.5383 0.00000 178 2.7097 0.00000 179 2.7665 0.00000 180 2.8326 0.00000 181 3.1724 0.00000 182 3.1795 0.00000 183 3.2670 0.00000 184 3.3225 0.00000 185 3.5147 0.00000 186 3.5536 0.00000 187 3.6196 0.00000 188 3.6523 0.00000 189 3.7319 0.00000 190 3.7459 0.00000 191 3.8328 0.00000 192 3.9492 0.00000 193 3.9882 0.00000 194 4.0257 0.00000 195 4.1340 0.00000 196 4.2070 0.00000 197 4.3790 0.00000 198 4.4486 0.00000 199 4.4524 0.00000 200 4.4858 0.00000 201 4.5408 0.00000 202 4.5903 0.00000 203 4.6942 0.00000 204 4.7086 0.00000 205 4.7544 0.00000 206 4.8086 0.00000 207 4.8762 0.00000 208 4.9109 0.00000 209 5.0279 0.00000 210 5.0458 0.00000 211 5.1304 0.00000 212 5.1616 0.00000 213 5.3578 0.00000 214 5.3954 0.00000 215 5.4093 0.00000 216 5.4599 0.00000 217 5.5135 0.00000 218 5.5614 0.00000 219 5.5985 0.00000 220 5.6830 0.00000 221 5.7175 0.00000 222 5.7660 0.00000 223 5.8312 0.00000 224 5.8847 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.669 0.000 0.003 -0.000 0.001 0.008 -0.000 9.669 30.889 0.001 0.015 -0.000 0.002 0.032 -0.000 0.000 0.001 6.952 0.001 -0.000 10.376 0.001 -0.001 0.003 0.015 0.001 6.951 0.000 0.001 10.375 0.001 -0.000 -0.000 -0.000 0.000 6.951 -0.001 0.001 10.374 0.001 0.002 10.376 0.001 -0.001 14.578 0.002 -0.001 0.008 0.032 0.001 10.375 0.001 0.002 14.577 0.001 -0.000 -0.000 -0.001 0.001 10.374 -0.001 0.001 14.576 -0.000 -0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.009 0.001 0.000 0.011 0.001 0.000 0.000 0.000 -0.000 0.011 -0.000 -0.000 0.013 -0.000 0.000 0.001 0.000 -0.000 0.010 0.000 -0.001 0.012 -0.001 -0.001 -0.000 0.001 -0.000 -0.000 0.001 -0.000 total augmentation occupancy for first ion, spin component: 1 0.926 -0.047 -0.003 -0.045 -0.000 0.000 0.006 -0.000 0.006 0.007 -0.001 0.000 0.009 -0.047 0.003 -0.000 0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.003 -0.000 0.106 0.002 0.004 -0.012 -0.000 -0.001 -0.004 -0.001 -0.002 -0.002 -0.008 -0.045 0.002 0.002 0.111 -0.000 -0.000 -0.012 0.000 -0.002 -0.003 -0.004 0.008 -0.008 -0.000 -0.000 0.004 -0.000 0.117 -0.001 0.000 -0.013 -0.006 -0.002 0.007 -0.018 0.001 0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.001 0.001 -0.000 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 -0.004 -0.002 -0.006 0.001 0.000 0.001 0.019 0.007 0.003 0.011 0.012 0.007 -0.000 -0.001 -0.003 -0.002 0.000 0.000 0.000 0.007 0.014 0.004 0.005 0.015 -0.001 0.000 -0.002 -0.004 0.007 0.000 0.000 -0.001 0.003 0.004 0.020 -0.013 0.012 0.000 0.000 -0.002 0.008 -0.018 0.000 -0.001 0.002 0.011 0.005 -0.013 0.048 -0.000 0.009 -0.000 -0.008 -0.008 0.001 0.001 0.001 -0.000 0.012 0.015 0.012 -0.000 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289760 Edisp (eV): -4.96367 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77306.36526 77424.85079-83668.96036 -326.76808 1130.59004 407.06088 Hartree 82241.35231 82536.96858-76446.27065 -170.37686 515.47056 203.46870 E(xc) -1467.70457 -1469.39909 -1469.86115 -0.94924 3.46430 0.92250 Local ************************155839.88482 459.78053 -1485.55461 -555.89457 n-local -843.03466 -842.68441 -847.94780 -0.42875 6.11004 1.71868 augment 207.71438 213.64513 214.15306 2.41127 -10.53419 -3.57856 Kinetic 6069.15904 6153.18681 6165.70259 35.85634 -158.35229 -53.11779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80043 -6.95426 -6.19712 0.03698 0.15721 -0.00997 ------------------------------------------------------------------------------------- Total -0.53141 0.05792 -6.75797 -0.43780 1.35105 0.56987 in kB -0.45872 0.05000 -5.83350 -0.37791 1.16623 0.49191 external pressure = -2.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.242E-01 -.229E+01 0.137E+03 -.606E-02 0.217E+01 -.139E+03 -.280E-02 0.105E+00 0.156E+01 -.404E-03 0.301E-02 0.130E-01 0.234E-01 -.228E+01 0.137E+03 -.606E-02 0.217E+01 -.139E+03 -.280E-02 0.105E+00 0.156E+01 0.392E-03 -.206E-02 0.130E-01 -.208E+01 0.242E+01 -.286E+03 0.149E+01 -.210E+01 0.284E+03 0.612E+00 -.208E+00 0.159E+01 0.896E-04 0.134E-04 0.118E-01 -.208E+01 0.242E+01 -.286E+03 0.149E+01 -.210E+01 0.284E+03 0.612E+00 -.208E+00 0.159E+01 0.102E-03 -.125E-03 0.117E-01 -.377E+01 -.140E+02 -.264E+03 0.326E+01 0.145E+02 0.261E+03 0.835E+00 -.631E-01 0.204E+01 -.138E-04 0.911E-03 0.581E-01 0.486E+01 0.167E+02 0.984E+03 -.554E+01 -.167E+02 -.988E+03 0.944E+00 -.314E+00 0.487E+01 -.193E-02 -.129E-02 0.820E-02 -.377E+01 -.140E+02 -.264E+03 0.326E+01 0.145E+02 0.261E+03 0.835E+00 -.631E-01 0.204E+01 -.449E-03 -.108E-02 0.568E-01 0.486E+01 0.167E+02 0.984E+03 -.554E+01 -.167E+02 -.988E+03 0.944E+00 -.314E+00 0.487E+01 -.985E-03 0.114E-01 0.339E-01 -.151E+03 0.134E+03 -.367E+03 0.180E+03 -.162E+03 0.374E+03 -.285E+02 0.274E+02 -.718E+01 -.202E-04 0.133E-02 0.588E-01 0.221E+03 -.171E+03 0.110E+04 -.255E+03 0.203E+03 -.112E+04 0.337E+02 -.317E+02 0.139E+02 -.256E-01 0.360E-01 0.150E-02 -.151E+03 0.134E+03 -.367E+03 0.180E+03 -.162E+03 0.374E+03 -.285E+02 0.274E+02 -.718E+01 -.202E-03 0.171E-02 0.604E-01 0.221E+03 -.171E+03 0.110E+04 -.255E+03 0.203E+03 -.112E+04 0.337E+02 -.317E+02 0.139E+02 0.263E-02 -.579E-02 0.204E-02 0.150E+01 -.151E+03 -.656E+03 -.140E+01 0.179E+03 0.684E+03 -.139E+00 -.271E+02 -.278E+02 0.115E-02 0.398E-03 0.560E-01 -.914E+01 0.213E+03 0.126E+04 0.111E+02 -.249E+03 -.130E+04 -.194E+01 0.359E+02 0.379E+02 -.242E-03 0.427E-02 -.115E-01 0.150E+01 -.151E+03 -.656E+03 -.140E+01 0.179E+03 0.684E+03 -.139E+00 -.271E+02 -.278E+02 0.980E-03 -.953E-03 0.561E-01 -.914E+01 0.213E+03 0.126E+04 0.111E+02 -.249E+03 -.130E+04 -.194E+01 0.359E+02 0.379E+02 0.182E-02 -.305E-01 -.334E-01 -.620E+02 -.112E+03 0.246E+03 0.718E+02 0.130E+03 -.286E+03 -.995E+01 -.184E+02 0.405E+02 0.328E-02 0.657E-02 0.483E-01 0.629E+02 0.111E+03 0.554E+03 -.705E+02 -.125E+03 -.523E+03 0.774E+01 0.149E+02 -.318E+02 0.340E-03 0.427E-03 0.333E-01 -.620E+02 -.112E+03 0.246E+03 0.718E+02 0.130E+03 -.286E+03 -.995E+01 -.184E+02 0.405E+02 0.255E-02 0.608E-03 0.484E-01 0.629E+02 0.111E+03 0.554E+03 -.705E+02 -.125E+03 -.523E+03 0.774E+01 0.149E+02 -.318E+02 -.750E-02 -.178E-01 0.689E-01 0.209E+03 0.979E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.380E+02 0.203E+02 0.289E+01 0.160E-03 0.961E-03 0.631E-01 -.269E+03 -.991E+02 0.994E+03 0.309E+03 0.117E+03 -.995E+03 -.401E+02 -.180E+02 0.159E+01 -.163E-02 -.442E-02 0.101E-01 0.209E+03 0.979E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.380E+02 0.203E+02 0.289E+01 -.663E-03 -.136E-03 0.602E-01 -.269E+03 -.992E+02 0.994E+03 0.309E+03 0.117E+03 -.995E+03 -.401E+02 -.180E+02 0.159E+01 0.315E-01 0.250E-01 0.194E-01 -.202E+02 -.355E+02 0.210E+03 0.639E+01 0.421E+02 -.245E+03 0.131E+02 -.620E+01 0.352E+02 0.481E-02 -.332E-03 0.459E-01 0.290E+02 0.381E+02 0.605E+03 -.198E+02 -.447E+02 -.575E+03 -.969E+01 0.678E+01 -.306E+02 -.645E-02 0.133E-01 0.370E-01 -.202E+02 -.355E+02 0.210E+03 0.639E+01 0.421E+02 -.245E+03 0.131E+02 -.620E+01 0.352E+02 0.142E-02 -.617E-02 0.508E-01 0.289E+02 0.381E+02 0.605E+03 -.198E+02 -.447E+02 -.575E+03 -.969E+01 0.678E+01 -.306E+02 0.994E-02 -.172E-01 0.362E-01 -.366E+02 0.417E+02 0.305E+02 0.715E+02 -.559E+02 -.392E+02 -.343E+02 0.143E+02 0.898E+01 -.240E-02 -.678E-02 0.569E-01 0.346E+02 -.568E+02 0.777E+03 -.639E+02 0.689E+02 -.769E+03 0.299E+02 -.121E+02 -.858E+01 -.107E-01 -.146E-01 0.325E-01 -.366E+02 0.417E+02 0.305E+02 0.715E+02 -.559E+02 -.392E+02 -.343E+02 0.143E+02 0.898E+01 -.451E-02 -.121E-02 0.549E-01 0.346E+02 -.569E+02 0.777E+03 -.639E+02 0.689E+02 -.769E+03 0.299E+02 -.121E+02 -.858E+01 0.251E-02 0.196E-01 0.313E-01 0.507E+02 -.665E+01 0.266E+03 -.689E+02 0.357E+02 -.269E+03 0.182E+02 -.293E+02 0.398E+01 -.470E-02 0.406E-02 0.502E-01 -.536E+02 0.721E+01 0.549E+03 0.672E+02 -.379E+02 -.548E+03 -.138E+02 0.307E+02 -.135E+01 -.517E-02 -.360E-02 0.316E-01 0.507E+02 -.664E+01 0.266E+03 -.689E+02 0.357E+02 -.269E+03 0.182E+02 -.293E+02 0.398E+01 -.495E-02 -.587E-02 0.354E-01 -.537E+02 0.721E+01 0.549E+03 0.672E+02 -.379E+02 -.548E+03 -.138E+02 0.307E+02 -.135E+01 0.313E-02 -.276E-02 0.437E-01 -.148E+02 0.708E+01 -.790E+03 0.709E+01 -.100E+02 0.820E+03 0.826E+01 0.297E+01 -.311E+02 -.912E-03 0.182E-02 0.467E-01 -.277E+02 0.513E+01 -.969E+03 0.153E+02 -.123E+01 0.932E+03 0.121E+02 -.383E+01 0.367E+02 0.935E-02 -.221E-02 0.388E-01 -.148E+02 0.708E+01 -.790E+03 0.709E+01 -.100E+02 0.820E+03 0.826E+01 0.297E+01 -.311E+02 -.971E-03 0.129E-02 0.470E-01 -.277E+02 0.513E+01 -.969E+03 0.153E+02 -.123E+01 0.932E+03 0.121E+02 -.383E+01 0.367E+02 0.934E-02 -.233E-02 0.385E-01 -.394E+01 0.195E+01 -.735E+03 0.319E+02 -.170E+02 0.733E+03 -.286E+02 0.149E+02 0.259E+01 -.158E-02 -.356E-02 0.477E-01 0.277E+01 0.921E+00 -.102E+04 0.303E+02 0.104E+02 0.102E+04 -.332E+02 -.114E+02 -.167E+01 -.352E-02 -.315E-02 0.289E-01 -.394E+01 0.195E+01 -.735E+03 0.319E+02 -.170E+02 0.733E+03 -.286E+02 0.149E+02 0.259E+01 -.167E-02 -.302E-02 0.474E-01 0.277E+01 0.921E+00 -.102E+04 0.303E+02 0.104E+02 0.102E+04 -.332E+02 -.114E+02 -.167E+01 -.355E-02 -.304E-02 0.291E-01 -.192E+01 -.222E+02 -.106E+04 0.297E+01 0.206E+02 0.102E+04 -.899E+00 0.164E+01 0.378E+02 -.453E-02 0.527E-02 0.199E-01 -.759E+01 0.166E+02 -.545E+03 0.872E+01 -.169E+02 0.575E+03 -.122E+01 0.404E-01 -.306E+02 0.153E-02 -.244E-03 0.520E-01 -.192E+01 -.222E+02 -.106E+04 0.297E+01 0.206E+02 0.102E+04 -.899E+00 0.164E+01 0.378E+02 -.454E-02 0.540E-02 0.198E-01 -.759E+01 0.166E+02 -.545E+03 0.872E+01 -.169E+02 0.575E+03 -.122E+01 0.404E-01 -.306E+02 0.139E-02 0.397E-03 0.532E-01 0.231E+01 -.319E+02 -.485E+02 -.421E+01 0.363E+02 0.548E+02 0.202E+01 -.448E+01 -.640E+01 0.328E-03 0.182E-03 0.872E-02 0.224E+01 0.289E+02 0.185E+03 -.617E+00 -.329E+02 -.191E+03 -.169E+01 0.397E+01 0.625E+01 -.323E-02 0.430E-02 0.609E-02 0.231E+01 -.319E+02 -.485E+02 -.421E+01 0.363E+02 0.548E+02 0.202E+01 -.448E+01 -.640E+01 0.806E-04 -.174E-03 0.933E-02 0.224E+01 0.290E+02 0.185E+03 -.617E+00 -.329E+02 -.191E+03 -.169E+01 0.397E+01 0.625E+01 0.138E-02 -.292E-02 0.388E-02 -.498E+02 0.250E+02 0.138E+02 0.567E+02 -.305E+02 -.122E+02 -.643E+01 0.519E+01 -.146E+01 0.448E-03 0.558E-03 0.787E-02 0.433E+02 -.191E+02 0.125E+03 -.484E+02 0.233E+02 -.126E+03 0.537E+01 -.440E+01 0.164E+01 -.157E-02 0.249E-02 0.439E-02 -.498E+02 0.250E+02 0.138E+02 0.567E+02 -.305E+02 -.122E+02 -.643E+01 0.519E+01 -.146E+01 -.848E-04 -.624E-03 0.855E-02 0.433E+02 -.191E+02 0.125E+03 -.484E+02 0.233E+02 -.126E+03 0.537E+01 -.440E+01 0.164E+01 0.175E-02 -.386E-02 0.742E-02 0.467E+02 0.279E+02 0.239E+02 -.541E+02 -.321E+02 -.252E+02 0.702E+01 0.406E+01 0.116E+01 -.378E-04 -.684E-03 0.875E-02 -.398E+02 -.286E+02 0.121E+03 0.459E+02 0.324E+02 -.121E+03 -.627E+01 -.381E+01 -.304E+00 -.330E-02 -.270E-02 0.626E-02 0.467E+02 0.279E+02 0.239E+02 -.541E+02 -.321E+02 -.252E+02 0.702E+01 0.406E+01 0.116E+01 -.395E-03 0.411E-03 0.842E-02 -.398E+02 -.286E+02 0.121E+03 0.459E+02 0.324E+02 -.121E+03 -.627E+01 -.381E+01 -.304E+00 0.161E-02 0.245E-02 0.402E-02 0.181E+02 -.407E+02 -.428E+02 -.196E+02 0.475E+02 0.466E+02 0.143E+01 -.685E+01 -.395E+01 -.120E-03 -.279E-03 0.962E-02 -.179E+02 0.329E+02 0.183E+03 0.192E+02 -.390E+02 -.188E+03 -.136E+01 0.623E+01 0.441E+01 -.143E-02 -.219E-02 0.324E-02 0.181E+02 -.407E+02 -.428E+02 -.196E+02 0.475E+02 0.466E+02 0.143E+01 -.685E+01 -.395E+01 -.371E-03 0.179E-03 0.902E-02 -.179E+02 0.329E+02 0.183E+03 0.192E+02 -.390E+02 -.188E+03 -.136E+01 0.623E+01 0.441E+01 0.160E-02 0.651E-02 0.413E-02 -.277E+02 0.220E+02 -.216E+02 0.324E+02 -.240E+02 0.271E+02 -.494E+01 0.204E+01 -.598E+01 0.354E-03 0.126E-03 0.942E-02 0.184E+02 -.209E+02 0.162E+03 -.226E+02 0.228E+02 -.168E+03 0.431E+01 -.192E+01 0.612E+01 -.281E-03 -.796E-03 0.430E-02 -.277E+02 0.220E+02 -.216E+02 0.324E+02 -.240E+02 0.271E+02 -.494E+01 0.204E+01 -.598E+01 -.483E-05 -.613E-03 0.777E-02 0.184E+02 -.209E+02 0.162E+03 -.226E+02 0.228E+02 -.168E+03 0.431E+01 -.192E+01 0.612E+01 0.331E-02 0.197E-03 0.808E-02 0.137E+02 0.498E+02 0.974E+02 -.147E+02 -.555E+02 -.103E+03 0.107E+01 0.568E+01 0.498E+01 -.291E-03 0.694E-03 0.962E-02 -.173E+02 -.559E+02 0.406E+02 0.188E+02 0.624E+02 -.360E+02 -.145E+01 -.651E+01 -.490E+01 -.172E-03 -.544E-03 0.627E-02 0.137E+02 0.498E+02 0.974E+02 -.147E+02 -.555E+02 -.103E+03 0.107E+01 0.568E+01 0.498E+01 -.291E-03 -.773E-03 0.478E-02 -.173E+02 -.559E+02 0.406E+02 0.188E+02 0.624E+02 -.360E+02 -.145E+01 -.651E+01 -.490E+01 0.518E-03 0.791E-03 0.743E-02 0.236E+02 -.286E+02 -.595E+02 -.261E+02 0.328E+02 0.545E+02 0.253E+01 -.428E+01 0.514E+01 -.162E-03 0.223E-03 0.820E-02 0.298E+02 0.535E+02 -.233E+03 -.332E+02 -.587E+02 0.239E+03 0.328E+01 0.508E+01 -.554E+01 0.148E-02 0.343E-03 0.232E-02 0.236E+02 -.286E+02 -.595E+02 -.261E+02 0.328E+02 0.545E+02 0.253E+01 -.428E+01 0.514E+01 -.172E-03 0.126E-03 0.831E-02 0.298E+02 0.535E+02 -.233E+03 -.332E+02 -.587E+02 0.239E+03 0.328E+01 0.508E+01 -.554E+01 0.148E-02 0.341E-03 0.229E-02 -.419E+02 0.190E+02 -.951E+02 0.466E+02 -.215E+02 0.925E+02 -.511E+01 0.274E+01 0.278E+01 0.393E-03 -.181E-03 0.793E-02 -.724E+02 -.372E+02 -.204E+03 0.796E+02 0.409E+02 0.207E+03 -.672E+01 -.363E+01 -.310E+01 -.463E-03 -.726E-03 0.362E-02 -.419E+02 0.190E+02 -.951E+02 0.466E+02 -.215E+02 0.925E+02 -.511E+01 0.274E+01 0.278E+01 0.370E-03 -.314E-03 0.796E-02 -.724E+02 -.372E+02 -.204E+03 0.796E+02 0.409E+02 0.207E+03 -.672E+01 -.363E+01 -.310E+01 -.467E-03 -.745E-03 0.360E-02 0.448E+02 0.114E+02 -.811E+02 -.503E+02 -.138E+02 0.774E+02 0.566E+01 0.238E+01 0.374E+01 -.707E-04 -.181E-03 0.822E-02 0.700E+02 -.301E+02 -.212E+03 -.763E+02 0.328E+02 0.215E+03 0.643E+01 -.280E+01 -.374E+01 -.528E-03 0.188E-03 0.307E-02 0.448E+02 0.114E+02 -.811E+02 -.503E+02 -.138E+02 0.774E+02 0.566E+01 0.238E+01 0.374E+01 -.851E-04 -.455E-04 0.814E-02 0.700E+02 -.301E+02 -.212E+03 -.763E+02 0.328E+02 0.215E+03 0.643E+01 -.280E+01 -.374E+01 -.530E-03 0.205E-03 0.309E-02 0.166E+02 -.571E+02 -.160E+03 -.183E+02 0.642E+02 0.163E+03 0.177E+01 -.720E+01 -.320E+01 -.161E-03 0.294E-04 0.707E-02 0.117E+02 0.526E+02 -.132E+03 -.133E+02 -.590E+02 0.129E+03 0.163E+01 0.640E+01 0.354E+01 0.227E-04 0.161E-03 0.546E-02 0.166E+02 -.571E+02 -.160E+03 -.183E+02 0.642E+02 0.163E+03 0.177E+01 -.720E+01 -.320E+01 -.171E-03 0.649E-04 0.699E-02 0.117E+02 0.526E+02 -.132E+03 -.133E+02 -.590E+02 0.129E+03 0.163E+01 0.640E+01 0.354E+01 0.170E-04 0.156E-03 0.552E-02 0.703E+02 -.110E+02 -.226E+03 -.772E+02 0.119E+02 0.230E+03 0.683E+01 -.946E+00 -.441E+01 0.777E-04 0.647E-03 0.494E-04 0.390E+02 0.724E+01 -.299E+02 -.451E+02 -.815E+01 0.259E+02 0.629E+01 0.928E+00 0.416E+01 0.330E-04 -.470E-04 0.893E-02 0.703E+02 -.110E+02 -.226E+03 -.772E+02 0.119E+02 0.230E+03 0.683E+01 -.946E+00 -.441E+01 0.750E-04 0.659E-03 0.436E-04 0.390E+02 0.724E+01 -.299E+02 -.451E+02 -.815E+01 0.259E+02 0.629E+01 0.928E+00 0.416E+01 -.284E-04 0.869E-04 0.919E-02 -.686E+02 -.686E+01 -.229E+03 0.752E+02 0.734E+01 0.234E+03 -.664E+01 -.463E+00 -.475E+01 -.731E-03 0.308E-04 0.564E-05 -.379E+02 0.502E+01 -.296E+02 0.439E+02 -.546E+01 0.251E+02 -.608E+01 0.452E+00 0.451E+01 0.117E-03 -.341E-04 0.940E-02 -.686E+02 -.686E+01 -.229E+03 0.752E+02 0.734E+01 0.234E+03 -.664E+01 -.463E+00 -.475E+01 -.730E-03 0.185E-04 0.110E-04 -.379E+02 0.502E+01 -.296E+02 0.439E+02 -.546E+01 0.251E+02 -.608E+01 0.452E+00 0.451E+01 0.113E-03 -.183E-03 0.908E-02 ----------------------------------------------------------------------------------------------- 0.594E+02 -.182E+02 -.126E+03 -.441E-12 0.663E-12 0.258E-11 -.594E+02 0.182E+02 0.124E+03 -.117E-01 0.716E-02 0.202E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00231 -0.00076 15.22496 0.017381 -0.009350 -0.125579 3.60293 4.94954 15.22496 0.017381 -0.009350 -0.125579 6.76300 8.92180 21.19619 0.016177 0.106010 -0.222936 3.15776 3.97151 21.19619 0.016177 0.106010 -0.222936 3.21592 8.12587 18.23862 0.328058 0.418302 -0.511071 3.97934 1.78056 12.32987 0.264475 -0.293364 0.813905 6.82116 3.17557 18.23862 0.328058 0.418302 -0.511071 0.37411 6.73085 12.32987 0.264475 -0.293364 0.813905 0.68036 2.17041 18.56942 -0.001530 0.026727 0.319361 6.54257 7.73253 12.05924 -0.244803 0.255899 0.044497 4.28560 7.12070 18.56942 -0.001530 0.026727 0.319361 2.93734 2.78223 12.05924 -0.244803 0.255899 0.044497 3.18033 9.15420 19.34014 -0.042116 0.107718 0.324912 4.03294 0.76036 11.28619 0.012533 -0.052608 0.019909 6.78556 4.20391 19.34014 -0.042116 0.107718 0.324912 0.42770 5.71066 11.28619 0.012533 -0.052608 0.019909 3.54305 8.77644 16.93641 -0.163775 -0.350279 0.809279 3.67897 1.12145 13.70860 0.072508 0.159899 -0.339724 7.14829 3.82615 16.93641 -0.163775 -0.350279 0.809279 0.07374 6.07175 13.70860 0.072508 0.159899 -0.339724 1.89590 7.45022 18.15455 -0.115276 -0.003671 0.323776 5.31089 2.45733 12.48497 -0.056172 0.009506 0.125894 5.50114 2.49992 18.15455 -0.115276 -0.003671 0.323776 1.70566 7.40762 12.48497 -0.056172 0.009506 0.125894 1.59109 0.70104 16.39948 -0.693223 0.406446 -0.099687 5.62592 9.18564 14.21414 -0.530849 0.136074 -0.343528 5.19632 5.65134 16.39948 -0.693223 0.406446 -0.099687 2.02068 4.23534 14.21414 -0.530849 0.136074 -0.343528 2.37608 4.98894 16.98499 0.606682 0.166539 0.270379 4.83511 4.88520 13.65982 0.599061 -0.032637 -0.064619 5.98132 0.03865 16.98499 0.606682 0.166539 0.270379 1.22988 9.83550 13.65982 0.599061 -0.032637 -0.064619 0.38662 7.92487 15.80157 0.055267 -0.226029 0.345139 6.79316 1.96322 14.81431 -0.276617 0.078547 0.117021 3.99186 2.97458 15.80157 0.055267 -0.226029 0.345139 3.18793 6.91352 14.81431 -0.276617 0.078547 0.117021 1.05569 0.32354 20.55439 0.519928 0.001466 -0.603058 1.07039 7.60691 22.03902 -0.282744 0.081797 -0.446648 4.66092 5.27384 20.55439 0.519928 0.001466 -0.603058 4.67563 2.65662 22.03902 -0.282744 0.081797 -0.446648 1.77067 5.27081 20.54617 -0.593402 -0.104609 -0.067235 1.77664 2.62794 22.04456 -0.073213 -0.091326 0.190035 5.37590 0.32051 20.54617 -0.593402 -0.104609 -0.067235 5.38187 7.57823 22.04456 -0.073213 -0.091326 0.190035 3.18300 5.11480 22.98532 0.156141 0.003719 -0.159258 3.18519 2.81183 19.58306 -0.090291 -0.210636 -0.472055 6.78824 0.16450 22.98532 0.156141 0.003719 -0.159258 6.79042 7.76212 19.58306 -0.090291 -0.210636 -0.472055 1.36380 1.22744 17.19382 0.094777 -0.061443 -0.072856 5.84543 8.67291 13.38775 -0.040005 -0.010366 0.077162 4.96903 6.17773 17.19382 0.094777 -0.061443 -0.072856 2.24019 3.72261 13.38775 -0.040005 -0.010366 0.077162 2.32918 0.10663 16.60072 0.485521 -0.307822 0.061255 4.87233 9.80931 13.96747 0.285943 -0.160735 0.089033 5.93442 5.05693 16.60072 0.485521 -0.307822 0.061255 1.26709 4.85902 13.96747 0.285943 -0.160735 0.089033 1.52587 4.52490 16.86327 -0.330003 -0.154838 -0.177653 5.70050 5.38983 13.69801 -0.179951 -0.046522 -0.094568 5.13110 9.47519 16.86327 -0.330003 -0.154838 -0.177653 2.09526 0.43954 13.69801 -0.179951 -0.046522 -0.094568 2.17984 5.82224 17.46373 -0.085510 -0.067137 -0.144495 5.02286 4.08497 13.10737 -0.095120 0.067657 -0.051251 5.78508 0.87195 17.46373 -0.085510 -0.067137 -0.144495 1.41762 9.03527 13.10737 -0.095120 0.067657 -0.051251 0.99553 7.65601 16.52400 -0.196954 0.061164 -0.471138 6.23124 2.23247 14.04111 0.113564 -0.105414 -0.151967 4.60076 2.70571 16.52400 -0.196954 0.061164 -0.471138 2.62601 7.18277 14.04111 0.113564 -0.105414 -0.151967 0.26784 7.16907 15.16359 0.046162 0.069022 -0.175499 6.94693 2.73843 15.38662 0.059575 -0.018987 -0.233582 3.87308 2.21878 15.16359 0.046162 0.069022 -0.175499 3.34170 7.68873 15.38662 0.059575 -0.018987 -0.233582 0.70475 0.92648 19.82009 0.095996 -0.089581 0.170608 0.70042 7.00795 22.71652 -0.166182 -0.084610 0.340082 4.30999 5.87678 19.82009 0.095996 -0.089581 0.170608 4.30566 2.05766 22.71652 -0.166182 -0.084610 0.340082 1.87222 9.78509 20.09826 -0.395199 0.214915 0.185213 1.85979 8.02544 22.42787 0.427619 0.143202 0.243449 5.47746 4.83480 20.09826 -0.395199 0.214915 0.185213 5.46502 3.07514 22.42787 0.427619 0.143202 0.243449 0.96482 4.94816 20.03136 0.229178 0.029329 0.016005 0.96976 2.96074 22.49744 0.177612 -0.146554 -0.152239 4.57006 -0.00214 20.03136 0.229178 0.029329 0.016005 4.57500 7.91103 22.49744 0.177612 -0.146554 -0.152239 1.54118 6.14014 20.93890 0.068204 -0.034114 -0.184133 1.53462 1.77770 21.57667 -0.040545 0.067348 -0.099316 5.14642 1.18985 20.93890 0.068204 -0.034114 -0.184133 5.13986 6.72799 21.57667 -0.040545 0.067348 -0.099316 2.38038 5.22711 23.52961 -0.104877 -0.022076 0.259475 2.36513 2.69192 19.02730 0.182476 0.033182 0.142889 5.98561 0.27682 23.52961 -0.104877 -0.022076 0.259475 5.97036 7.64222 19.02730 0.182476 0.033182 0.142889 0.35829 0.21798 23.57279 -0.043538 0.008939 0.121985 0.37277 7.70554 18.98024 -0.072940 0.031303 0.052834 3.96353 5.16827 23.57279 -0.043538 0.008939 0.121985 3.97800 2.75525 18.98024 -0.072940 0.031303 0.052834 ----------------------------------------------------------------------------------- total drift: -0.000481 0.003729 0.000150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6573540039 eV energy without entropy= -500.5864075598 energy(sigma->0) = -500.62188078 d Force = 0.4508934E-02[-0.134E-03, 0.915E-02] d Energy = 0.4449477E-02 0.595E-04 d Force = 0.4649931E+01[ 0.466E+01, 0.464E+01] d Ewald = 0.4649921E+01 0.911E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1287972E+00 (-0.1553488E+01) number of electron 319.9999996 magnetization augmentation part 24.2379175 magnetization free energy = -0.495822488831E+03 energy without entropy= -0.495752782461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1896467E+00 (-0.4731461E-01) number of electron 319.9999996 magnetization augmentation part 24.4464899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2273 0.2273 free energy = -0.496012135522E+03 energy without entropy= -0.495989345683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1488449E+00 (-0.6131446E-02) number of electron 319.9999996 magnetization augmentation part 24.1734316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4435 0.7657 0.1213 free energy = -0.495863290593E+03 energy without entropy= -0.495799702649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6427522E-02 (-0.1441350E-01) number of electron 319.9999996 magnetization augmentation part 24.3408687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4962 1.0030 0.3764 0.1091 free energy = -0.495856863071E+03 energy without entropy= -0.495801790624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1961629E-01 (-0.2752569E-01) number of electron 319.9999996 magnetization augmentation part 24.2389880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4465 1.1542 0.4411 0.1144 0.0761 free energy = -0.495876479358E+03 energy without entropy= -0.495821941653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3177078E-01 (-0.1163408E-01) number of electron 319.9999996 magnetization augmentation part 24.2532991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5886 1.4506 0.9007 0.4097 0.1119 0.0699 free energy = -0.495844708576E+03 energy without entropy= -0.495775170781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7453891E-03 (-0.1529903E-02) number of electron 319.9999996 magnetization augmentation part 24.2902504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 2.0912 1.0121 0.4063 0.4063 0.1115 0.0694 free energy = -0.495845453965E+03 energy without entropy= -0.495779734728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.8495201E-03 (-0.5975795E-03) number of electron 319.9999996 magnetization augmentation part 24.2215973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6777 2.2075 1.0662 0.5963 0.3467 0.3467 0.1114 0.0694 free energy = -0.495846303485E+03 energy without entropy= -0.495775361428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2264278E-02 (-0.9105433E-03) number of electron 319.9999996 magnetization augmentation part 24.2748682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.4162 1.0481 0.7669 0.4061 0.3338 0.3338 0.1114 0.0694 free energy = -0.495844039207E+03 energy without entropy= -0.495776406632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1406145E-03 (-0.3469094E-04) number of electron 319.9999996 magnetization augmentation part 24.2620841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.5492 1.5613 1.0898 0.6919 0.3875 0.3875 0.1114 0.0694 0.2755 free energy = -0.495843898593E+03 energy without entropy= -0.495774497561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5132100E-05 (-0.1691560E-04) number of electron 319.9999996 magnetization augmentation part 24.2644776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 2.6726 1.7403 1.1744 0.7114 0.7114 0.3905 0.3905 0.1114 0.0694 0.2765 free energy = -0.495843893461E+03 energy without entropy= -0.495774726004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2358306E-04 (-0.1931041E-04) number of electron 319.9999996 magnetization augmentation part 24.2603154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 2.7641 1.9323 1.1271 0.7770 0.7770 0.1114 0.0694 0.4952 0.3930 0.3930 0.2745 free energy = -0.495843917044E+03 energy without entropy= -0.495774490677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1335361E-04 (-0.4310994E-05) number of electron 319.9999996 magnetization augmentation part 24.2663186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 2.6619 1.8952 1.0870 1.0870 0.8041 0.7983 0.1114 0.0694 0.3928 0.3928 0.4395 0.2742 free energy = -0.495843903690E+03 energy without entropy= -0.495774958440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3230238E-05 (-0.2995181E-06) number of electron 319.9999996 magnetization augmentation part 24.2663186 magnetization free energy = -0.495843906920E+03 energy without entropy= -0.495774753893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0765 2 -41.0766 3 -44.5692 4 -44.5692 5 -99.4587 6 -96.4219 7 -99.4588 8 -96.4216 9 -79.1808 10 -76.3524 11 -79.1807 12 -76.3521 13 -79.2416 14 -76.2226 15 -79.2416 16 -76.2221 17 -78.8479 18 -76.3252 19 -78.8479 20 -76.3248 21 -79.0866 22 -76.4360 23 -79.0866 24 -76.4359 25 -78.0671 26 -76.8332 27 -78.0671 28 -76.8332 29 -78.1133 30 -76.6633 31 -78.1133 32 -76.6633 33 -77.6067 34 -77.3687 35 -77.6067 36 -77.3687 37 -80.4439 38 -81.9886 39 -80.4439 40 -81.9886 41 -80.3256 42 -81.0736 43 -80.3256 44 -81.0736 45 -81.7859 46 -79.9731 47 -81.7859 48 -79.9731 49 -41.9921 50 -40.0954 51 -41.9921 52 -40.0954 53 -41.8367 54 -40.0225 55 -41.8367 56 -40.0225 57 -41.7305 58 -39.8796 59 -41.7305 60 -39.8796 61 -41.9955 62 -40.1126 63 -41.9955 64 -40.1126 65 -41.6275 66 -40.5577 67 -41.6275 68 -40.5577 69 -40.7274 70 -41.3048 71 -40.7274 72 -41.3048 73 -43.4315 74 -45.5185 75 -43.4315 76 -45.5185 77 -43.1272 78 -45.5087 79 -43.1272 80 -45.5086 81 -43.2760 82 -44.8632 83 -43.2760 84 -44.8632 85 -44.0884 86 -44.1288 87 -44.0884 88 -44.1288 89 -45.4346 90 -43.2415 91 -45.4346 92 -43.2414 93 -45.4367 94 -43.1451 95 -45.4367 96 -43.1451 E-fermi : -2.4277 XC(G=0): -4.4280 alpha+bet : -3.1374 Fermi energy: -2.4276532009 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7724 2.00000 2 -27.7607 2.00000 3 -26.6354 2.00000 4 -26.6078 2.00000 5 -26.3850 2.00000 6 -26.3634 2.00000 7 -25.6299 2.00000 8 -25.6278 2.00000 9 -25.0034 2.00000 10 -24.9611 2.00000 11 -24.8599 2.00000 12 -24.8501 2.00000 13 -24.8264 2.00000 14 -24.8135 2.00000 15 -24.5458 2.00000 16 -24.5264 2.00000 17 -23.7071 2.00000 18 -23.6794 2.00000 19 -23.6490 2.00000 20 -23.6364 2.00000 21 -23.5583 2.00000 22 -23.5510 2.00000 23 -22.8602 2.00000 24 -22.7843 2.00000 25 -22.7767 2.00000 26 -22.7573 2.00000 27 -22.2287 2.00000 28 -22.2257 2.00000 29 -21.9913 2.00000 30 -21.9838 2.00000 31 -21.5233 2.00000 32 -21.4448 2.00000 33 -21.3329 2.00000 34 -21.2917 2.00000 35 -20.7688 2.00000 36 -20.7622 2.00000 37 -20.7317 2.00000 38 -20.7158 2.00000 39 -20.4461 2.00000 40 -20.3659 2.00000 41 -14.5037 2.00000 42 -14.4631 2.00000 43 -14.3206 2.00000 44 -14.3001 2.00000 45 -14.0665 2.00000 46 -13.8272 2.00000 47 -13.5697 2.00000 48 -13.5444 2.00000 49 -13.0019 2.00000 50 -12.9812 2.00000 51 -12.8818 2.00000 52 -12.7222 2.00000 53 -12.5431 2.00000 54 -12.4062 2.00000 55 -11.8434 2.00000 56 -11.6638 2.00000 57 -11.5636 2.00000 58 -11.4394 2.00000 59 -11.2710 2.00000 60 -11.2140 2.00000 61 -11.1150 2.00000 62 -11.0893 2.00000 63 -11.0254 2.00000 64 -10.9533 2.00000 65 -10.9143 2.00000 66 -10.8808 2.00000 67 -10.6873 2.00000 68 -10.6605 2.00000 69 -10.5648 2.00000 70 -10.4455 2.00000 71 -10.3966 2.00000 72 -10.2289 2.00000 73 -10.1731 2.00000 74 -10.1497 2.00000 75 -10.0524 2.00000 76 -9.9849 2.00000 77 -9.9716 2.00000 78 -9.7566 2.00000 79 -9.7500 2.00000 80 -9.6416 2.00000 81 -9.5904 2.00000 82 -9.4368 2.00000 83 -9.4351 2.00000 84 -9.3910 2.00000 85 -9.2701 2.00000 86 -8.9817 2.00000 87 -8.9637 2.00000 88 -8.9268 2.00000 89 -8.5129 2.00000 90 -8.3978 2.00000 91 -8.3887 2.00000 92 -8.2918 2.00000 93 -8.1856 2.00000 94 -8.1384 2.00000 95 -8.0726 2.00000 96 -8.0467 2.00000 97 -8.0374 2.00000 98 -7.8957 2.00000 99 -7.8471 2.00000 100 -7.7795 2.00000 101 -7.7083 2.00000 102 -7.6353 2.00000 103 -7.5983 2.00000 104 -7.5878 2.00000 105 -7.4904 2.00000 106 -7.4878 2.00000 107 -7.4613 2.00000 108 -7.4167 2.00000 109 -7.4011 2.00000 110 -7.3063 2.00000 111 -7.2902 2.00000 112 -7.1960 2.00000 113 -7.1535 2.00000 114 -7.1224 2.00000 115 -7.0575 2.00000 116 -6.9764 2.00000 117 -6.9663 2.00000 118 -6.8764 2.00000 119 -6.8258 2.00000 120 -6.6655 2.00000 121 -6.6576 2.00000 122 -6.5879 2.00000 123 -6.4880 2.00000 124 -6.3294 2.00000 125 -6.2507 2.00000 126 -6.1930 2.00000 127 -5.6136 2.00000 128 -5.6028 2.00000 129 -5.4211 2.00000 130 -5.4020 2.00000 131 -5.3692 2.00000 132 -5.3457 2.00000 133 -5.2426 2.00000 134 -5.2199 2.00000 135 -5.0521 2.00000 136 -5.0285 2.00000 137 -4.8854 2.00000 138 -4.7172 2.00000 139 -4.6977 2.00000 140 -4.6274 2.00000 141 -4.5660 2.00000 142 -4.5108 2.00000 143 -4.3855 2.00000 144 -4.3532 2.00000 145 -4.2676 2.00000 146 -4.2303 2.00000 147 -4.1438 2.00000 148 -4.1232 2.00000 149 -4.1001 2.00000 150 -4.0923 2.00000 151 -3.8979 2.00000 152 -3.7896 2.00000 153 -3.4957 2.00000 154 -3.4926 2.00000 155 -2.8237 2.00000 156 -2.6402 2.00000 157 -2.5923 2.00000 158 -2.5264 1.99477 159 -2.4969 1.94986 160 -2.4475 1.42617 161 -2.4389 1.24942 162 -1.5463 0.00000 163 -1.3134 0.00000 164 -0.3408 0.00000 165 -0.0043 0.00000 166 0.6501 0.00000 167 0.6876 0.00000 168 0.7686 0.00000 169 1.2315 0.00000 170 1.3535 0.00000 171 1.4657 0.00000 172 1.7324 0.00000 173 1.8211 0.00000 174 2.1869 0.00000 175 2.2663 0.00000 176 2.3169 0.00000 177 2.4972 0.00000 178 2.5453 0.00000 179 2.9360 0.00000 180 2.9538 0.00000 181 3.0929 0.00000 182 3.1353 0.00000 183 3.2017 0.00000 184 3.2893 0.00000 185 3.5053 0.00000 186 3.5236 0.00000 187 3.6236 0.00000 188 3.6568 0.00000 189 3.7299 0.00000 190 3.8129 0.00000 191 3.8840 0.00000 192 3.9186 0.00000 193 3.9217 0.00000 194 4.0269 0.00000 195 4.1333 0.00000 196 4.1859 0.00000 197 4.2372 0.00000 198 4.2726 0.00000 199 4.3315 0.00000 200 4.4422 0.00000 201 4.5018 0.00000 202 4.5955 0.00000 203 4.7544 0.00000 204 4.7707 0.00000 205 4.8988 0.00000 206 4.9812 0.00000 207 5.0407 0.00000 208 5.0980 0.00000 209 5.1496 0.00000 210 5.1677 0.00000 211 5.2588 0.00000 212 5.2710 0.00000 213 5.3314 0.00000 214 5.3863 0.00000 215 5.3995 0.00000 216 5.4882 0.00000 217 5.5770 0.00000 218 5.6026 0.00000 219 5.6830 0.00000 220 5.7094 0.00000 221 5.7298 0.00000 222 5.7931 0.00000 223 5.8492 0.00000 224 5.8909 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7678 2.00000 2 -27.7619 2.00000 3 -26.6278 2.00000 4 -26.6140 2.00000 5 -26.3799 2.00000 6 -26.3691 2.00000 7 -25.6305 2.00000 8 -25.6294 2.00000 9 -24.9700 2.00000 10 -24.9436 2.00000 11 -24.8613 2.00000 12 -24.8573 2.00000 13 -24.8525 2.00000 14 -24.8519 2.00000 15 -24.5565 2.00000 16 -24.5501 2.00000 17 -23.6778 2.00000 18 -23.6694 2.00000 19 -23.6339 2.00000 20 -23.6155 2.00000 21 -23.5559 2.00000 22 -23.5549 2.00000 23 -22.8891 2.00000 24 -22.8576 2.00000 25 -22.7265 2.00000 26 -22.7092 2.00000 27 -22.2281 2.00000 28 -22.2267 2.00000 29 -21.9928 2.00000 30 -21.9891 2.00000 31 -21.4879 2.00000 32 -21.4422 2.00000 33 -21.3403 2.00000 34 -21.3269 2.00000 35 -20.7636 2.00000 36 -20.7609 2.00000 37 -20.7374 2.00000 38 -20.7285 2.00000 39 -20.4151 2.00000 40 -20.3761 2.00000 41 -14.4871 2.00000 42 -14.4650 2.00000 43 -14.3151 2.00000 44 -14.3014 2.00000 45 -14.0952 2.00000 46 -14.0007 2.00000 47 -13.5718 2.00000 48 -13.5602 2.00000 49 -13.0523 2.00000 50 -13.0062 2.00000 51 -12.7925 2.00000 52 -12.6915 2.00000 53 -12.5031 2.00000 54 -12.2879 2.00000 55 -11.7822 2.00000 56 -11.6813 2.00000 57 -11.5893 2.00000 58 -11.5753 2.00000 59 -11.2008 2.00000 60 -11.1316 2.00000 61 -11.1254 2.00000 62 -11.0471 2.00000 63 -10.9492 2.00000 64 -10.8968 2.00000 65 -10.8446 2.00000 66 -10.8378 2.00000 67 -10.7220 2.00000 68 -10.7062 2.00000 69 -10.6071 2.00000 70 -10.5104 2.00000 71 -10.3781 2.00000 72 -10.3659 2.00000 73 -10.1572 2.00000 74 -10.1366 2.00000 75 -10.0926 2.00000 76 -10.0428 2.00000 77 -9.8356 2.00000 78 -9.8204 2.00000 79 -9.6848 2.00000 80 -9.6235 2.00000 81 -9.5338 2.00000 82 -9.5115 2.00000 83 -9.4122 2.00000 84 -9.3811 2.00000 85 -9.1689 2.00000 86 -9.0143 2.00000 87 -8.9917 2.00000 88 -8.9618 2.00000 89 -8.4548 2.00000 90 -8.4285 2.00000 91 -8.4007 2.00000 92 -8.3345 2.00000 93 -8.1589 2.00000 94 -8.1508 2.00000 95 -8.0989 2.00000 96 -8.0720 2.00000 97 -8.0237 2.00000 98 -7.9634 2.00000 99 -7.9174 2.00000 100 -7.8124 2.00000 101 -7.7097 2.00000 102 -7.6327 2.00000 103 -7.6074 2.00000 104 -7.5924 2.00000 105 -7.5354 2.00000 106 -7.5216 2.00000 107 -7.3958 2.00000 108 -7.3929 2.00000 109 -7.3513 2.00000 110 -7.2987 2.00000 111 -7.2934 2.00000 112 -7.2440 2.00000 113 -7.1291 2.00000 114 -7.0805 2.00000 115 -6.9733 2.00000 116 -6.9716 2.00000 117 -6.9402 2.00000 118 -6.8681 2.00000 119 -6.8280 2.00000 120 -6.7257 2.00000 121 -6.7257 2.00000 122 -6.6274 2.00000 123 -6.4116 2.00000 124 -6.3688 2.00000 125 -6.2410 2.00000 126 -6.1808 2.00000 127 -5.6871 2.00000 128 -5.6750 2.00000 129 -5.4390 2.00000 130 -5.4125 2.00000 131 -5.3336 2.00000 132 -5.3335 2.00000 133 -5.2185 2.00000 134 -5.2139 2.00000 135 -5.0448 2.00000 136 -5.0273 2.00000 137 -4.8453 2.00000 138 -4.7989 2.00000 139 -4.6892 2.00000 140 -4.6390 2.00000 141 -4.5666 2.00000 142 -4.5369 2.00000 143 -4.3824 2.00000 144 -4.3628 2.00000 145 -4.2924 2.00000 146 -4.2839 2.00000 147 -4.1869 2.00000 148 -4.1671 2.00000 149 -4.0790 2.00000 150 -4.0654 2.00000 151 -3.8055 2.00000 152 -3.7700 2.00000 153 -3.5008 2.00000 154 -3.4947 2.00000 155 -2.6295 2.00000 156 -2.6047 2.00000 157 -2.5109 1.98141 158 -2.4972 1.95081 159 -2.4543 1.54880 160 -2.4496 1.46460 161 -2.4487 1.44896 162 -1.6161 0.00000 163 -1.1344 0.00000 164 -0.5402 0.00000 165 -0.3964 0.00000 166 0.0507 0.00000 167 0.4205 0.00000 168 1.0582 0.00000 169 1.3702 0.00000 170 1.6298 0.00000 171 1.7726 0.00000 172 1.9533 0.00000 173 2.2952 0.00000 174 2.3320 0.00000 175 2.4149 0.00000 176 2.5028 0.00000 177 2.6681 0.00000 178 2.7200 0.00000 179 2.8606 0.00000 180 2.8972 0.00000 181 3.0605 0.00000 182 3.0906 0.00000 183 3.2969 0.00000 184 3.4143 0.00000 185 3.4187 0.00000 186 3.4522 0.00000 187 3.5449 0.00000 188 3.6265 0.00000 189 3.6818 0.00000 190 3.6928 0.00000 191 3.8183 0.00000 192 3.8751 0.00000 193 3.9596 0.00000 194 4.0345 0.00000 195 4.0992 0.00000 196 4.1442 0.00000 197 4.2974 0.00000 198 4.3476 0.00000 199 4.3581 0.00000 200 4.4343 0.00000 201 4.4958 0.00000 202 4.5677 0.00000 203 4.6350 0.00000 204 4.6581 0.00000 205 4.7029 0.00000 206 4.7481 0.00000 207 4.9030 0.00000 208 4.9425 0.00000 209 5.1134 0.00000 210 5.1694 0.00000 211 5.2500 0.00000 212 5.2500 0.00000 213 5.2804 0.00000 214 5.3788 0.00000 215 5.4993 0.00000 216 5.5059 0.00000 217 5.5392 0.00000 218 5.5918 0.00000 219 5.5972 0.00000 220 5.6623 0.00000 221 5.7429 0.00000 222 5.7911 0.00000 223 5.8091 0.00000 224 5.8714 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7666 2.00000 2 -27.7666 2.00000 3 -26.6222 2.00000 4 -26.6222 2.00000 5 -26.3737 2.00000 6 -26.3737 2.00000 7 -25.6290 2.00000 8 -25.6290 2.00000 9 -24.9819 2.00000 10 -24.9819 2.00000 11 -24.8551 2.00000 12 -24.8549 2.00000 13 -24.8197 2.00000 14 -24.8197 2.00000 15 -24.5363 2.00000 16 -24.5363 2.00000 17 -23.6926 2.00000 18 -23.6926 2.00000 19 -23.6499 2.00000 20 -23.6499 2.00000 21 -23.5486 2.00000 22 -23.5486 2.00000 23 -22.8218 2.00000 24 -22.8218 2.00000 25 -22.7674 2.00000 26 -22.7674 2.00000 27 -22.2268 2.00000 28 -22.2268 2.00000 29 -21.9881 2.00000 30 -21.9881 2.00000 31 -21.4843 2.00000 32 -21.4843 2.00000 33 -21.3133 2.00000 34 -21.3133 2.00000 35 -20.7629 2.00000 36 -20.7628 2.00000 37 -20.7269 2.00000 38 -20.7269 2.00000 39 -20.4040 2.00000 40 -20.4038 2.00000 41 -14.4863 2.00000 42 -14.4863 2.00000 43 -14.3082 2.00000 44 -14.3082 2.00000 45 -13.9547 2.00000 46 -13.9546 2.00000 47 -13.5577 2.00000 48 -13.5577 2.00000 49 -13.0201 2.00000 50 -13.0201 2.00000 51 -12.7525 2.00000 52 -12.7525 2.00000 53 -12.4910 2.00000 54 -12.4910 2.00000 55 -11.7526 2.00000 56 -11.7526 2.00000 57 -11.4035 2.00000 58 -11.4035 2.00000 59 -11.3626 2.00000 60 -11.3625 2.00000 61 -11.1239 2.00000 62 -11.1239 2.00000 63 -10.9973 2.00000 64 -10.9973 2.00000 65 -10.8351 2.00000 66 -10.8350 2.00000 67 -10.6443 2.00000 68 -10.6443 2.00000 69 -10.5618 2.00000 70 -10.5618 2.00000 71 -10.3198 2.00000 72 -10.3198 2.00000 73 -10.1770 2.00000 74 -10.1770 2.00000 75 -9.9889 2.00000 76 -9.9889 2.00000 77 -9.8824 2.00000 78 -9.8824 2.00000 79 -9.6886 2.00000 80 -9.6885 2.00000 81 -9.4306 2.00000 82 -9.4306 2.00000 83 -9.3975 2.00000 84 -9.3974 2.00000 85 -9.2458 2.00000 86 -9.2458 2.00000 87 -8.9678 2.00000 88 -8.9678 2.00000 89 -8.4061 2.00000 90 -8.4061 2.00000 91 -8.3671 2.00000 92 -8.3671 2.00000 93 -8.1500 2.00000 94 -8.1500 2.00000 95 -7.9570 2.00000 96 -7.9570 2.00000 97 -7.8741 2.00000 98 -7.8741 2.00000 99 -7.8247 2.00000 100 -7.8247 2.00000 101 -7.7305 2.00000 102 -7.7305 2.00000 103 -7.6429 2.00000 104 -7.6429 2.00000 105 -7.5319 2.00000 106 -7.5318 2.00000 107 -7.4355 2.00000 108 -7.4355 2.00000 109 -7.3437 2.00000 110 -7.3437 2.00000 111 -7.3147 2.00000 112 -7.3147 2.00000 113 -7.1237 2.00000 114 -7.1236 2.00000 115 -7.0352 2.00000 116 -7.0352 2.00000 117 -6.9001 2.00000 118 -6.9001 2.00000 119 -6.7377 2.00000 120 -6.7377 2.00000 121 -6.6105 2.00000 122 -6.6105 2.00000 123 -6.3566 2.00000 124 -6.3566 2.00000 125 -6.2603 2.00000 126 -6.2603 2.00000 127 -5.6086 2.00000 128 -5.6086 2.00000 129 -5.3954 2.00000 130 -5.3954 2.00000 131 -5.3570 2.00000 132 -5.3569 2.00000 133 -5.2252 2.00000 134 -5.2252 2.00000 135 -5.0858 2.00000 136 -5.0858 2.00000 137 -4.7648 2.00000 138 -4.7648 2.00000 139 -4.6650 2.00000 140 -4.6649 2.00000 141 -4.5374 2.00000 142 -4.5374 2.00000 143 -4.3536 2.00000 144 -4.3535 2.00000 145 -4.2579 2.00000 146 -4.2578 2.00000 147 -4.1616 2.00000 148 -4.1615 2.00000 149 -4.1025 2.00000 150 -4.1025 2.00000 151 -3.8274 2.00000 152 -3.8273 2.00000 153 -3.4941 2.00000 154 -3.4941 2.00000 155 -2.6124 2.00000 156 -2.6123 2.00000 157 -2.5121 1.98315 158 -2.5120 1.98291 159 -2.4469 1.41450 160 -2.4469 1.41386 161 -2.4268 0.97994 162 -2.4268 0.97993 163 -0.3799 0.00000 164 -0.3799 0.00000 165 0.1618 0.00000 166 0.1618 0.00000 167 0.6334 0.00000 168 0.6334 0.00000 169 1.1899 0.00000 170 1.1899 0.00000 171 1.4749 0.00000 172 1.4749 0.00000 173 2.2182 0.00000 174 2.2182 0.00000 175 2.3172 0.00000 176 2.3172 0.00000 177 2.8117 0.00000 178 2.8117 0.00000 179 2.9052 0.00000 180 2.9052 0.00000 181 3.0488 0.00000 182 3.0488 0.00000 183 3.2245 0.00000 184 3.2245 0.00000 185 3.4679 0.00000 186 3.4679 0.00000 187 3.6025 0.00000 188 3.6025 0.00000 189 3.7177 0.00000 190 3.7178 0.00000 191 3.8788 0.00000 192 3.8788 0.00000 193 4.0471 0.00000 194 4.0471 0.00000 195 4.1811 0.00000 196 4.1811 0.00000 197 4.3011 0.00000 198 4.3011 0.00000 199 4.3767 0.00000 200 4.3767 0.00000 201 4.5546 0.00000 202 4.5547 0.00000 203 4.7018 0.00000 204 4.7019 0.00000 205 4.9117 0.00000 206 4.9117 0.00000 207 5.0046 0.00000 208 5.0046 0.00000 209 5.1532 0.00000 210 5.1532 0.00000 211 5.2335 0.00000 212 5.2336 0.00000 213 5.3062 0.00000 214 5.3062 0.00000 215 5.4141 0.00000 216 5.4142 0.00000 217 5.4659 0.00000 218 5.4659 0.00000 219 5.6169 0.00000 220 5.6170 0.00000 221 5.7310 0.00000 222 5.7310 0.00000 223 5.8318 0.00000 224 5.8319 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7660 2.00000 2 -27.7637 2.00000 3 -26.6303 2.00000 4 -26.6107 2.00000 5 -26.3876 2.00000 6 -26.3624 2.00000 7 -25.6303 2.00000 8 -25.6300 2.00000 9 -24.9593 2.00000 10 -24.9555 2.00000 11 -24.8679 2.00000 12 -24.8550 2.00000 13 -24.8547 2.00000 14 -24.8418 2.00000 15 -24.5589 2.00000 16 -24.5494 2.00000 17 -23.6880 2.00000 18 -23.6650 2.00000 19 -23.6257 2.00000 20 -23.6204 2.00000 21 -23.5568 2.00000 22 -23.5513 2.00000 23 -22.8782 2.00000 24 -22.8706 2.00000 25 -22.7211 2.00000 26 -22.7134 2.00000 27 -22.2296 2.00000 28 -22.2247 2.00000 29 -21.9941 2.00000 30 -21.9890 2.00000 31 -21.4775 2.00000 32 -21.4493 2.00000 33 -21.3508 2.00000 34 -21.3182 2.00000 35 -20.7694 2.00000 36 -20.7543 2.00000 37 -20.7456 2.00000 38 -20.7213 2.00000 39 -20.4193 2.00000 40 -20.3721 2.00000 41 -14.4982 2.00000 42 -14.4559 2.00000 43 -14.3371 2.00000 44 -14.2794 2.00000 45 -14.1053 2.00000 46 -13.9802 2.00000 47 -13.5841 2.00000 48 -13.5522 2.00000 49 -13.0765 2.00000 50 -12.9659 2.00000 51 -12.8290 2.00000 52 -12.7307 2.00000 53 -12.4680 2.00000 54 -12.2379 2.00000 55 -11.7272 2.00000 56 -11.7242 2.00000 57 -11.5280 2.00000 58 -11.4525 2.00000 59 -11.4154 2.00000 60 -11.3215 2.00000 61 -11.1272 2.00000 62 -11.1236 2.00000 63 -10.8966 2.00000 64 -10.8929 2.00000 65 -10.8162 2.00000 66 -10.7784 2.00000 67 -10.6724 2.00000 68 -10.6605 2.00000 69 -10.5728 2.00000 70 -10.4647 2.00000 71 -10.4419 2.00000 72 -10.3327 2.00000 73 -10.1571 2.00000 74 -10.1227 2.00000 75 -10.0662 2.00000 76 -10.0144 2.00000 77 -9.8981 2.00000 78 -9.8314 2.00000 79 -9.6290 2.00000 80 -9.5778 2.00000 81 -9.5774 2.00000 82 -9.4700 2.00000 83 -9.4249 2.00000 84 -9.4018 2.00000 85 -9.2320 2.00000 86 -9.1467 2.00000 87 -9.0768 2.00000 88 -8.8545 2.00000 89 -8.4564 2.00000 90 -8.4357 2.00000 91 -8.4266 2.00000 92 -8.3061 2.00000 93 -8.2092 2.00000 94 -8.1157 2.00000 95 -8.0048 2.00000 96 -7.9965 2.00000 97 -7.9495 2.00000 98 -7.9421 2.00000 99 -7.8535 2.00000 100 -7.8370 2.00000 101 -7.7158 2.00000 102 -7.6903 2.00000 103 -7.6610 2.00000 104 -7.6306 2.00000 105 -7.5692 2.00000 106 -7.5174 2.00000 107 -7.4202 2.00000 108 -7.4159 2.00000 109 -7.3384 2.00000 110 -7.3202 2.00000 111 -7.2957 2.00000 112 -7.1612 2.00000 113 -7.1093 2.00000 114 -7.0935 2.00000 115 -7.0154 2.00000 116 -7.0047 2.00000 117 -6.9676 2.00000 118 -6.8538 2.00000 119 -6.8508 2.00000 120 -6.7329 2.00000 121 -6.6812 2.00000 122 -6.6429 2.00000 123 -6.3334 2.00000 124 -6.3203 2.00000 125 -6.2667 2.00000 126 -6.2615 2.00000 127 -5.6873 2.00000 128 -5.6672 2.00000 129 -5.4195 2.00000 130 -5.3983 2.00000 131 -5.3666 2.00000 132 -5.3228 2.00000 133 -5.2075 2.00000 134 -5.2045 2.00000 135 -5.0849 2.00000 136 -4.9949 2.00000 137 -4.8532 2.00000 138 -4.8098 2.00000 139 -4.6670 2.00000 140 -4.6484 2.00000 141 -4.5583 2.00000 142 -4.5289 2.00000 143 -4.3944 2.00000 144 -4.3885 2.00000 145 -4.3020 2.00000 146 -4.2666 2.00000 147 -4.2137 2.00000 148 -4.1885 2.00000 149 -4.0998 2.00000 150 -3.9745 2.00000 151 -3.8317 2.00000 152 -3.7620 2.00000 153 -3.5294 2.00000 154 -3.4673 2.00000 155 -2.6389 2.00000 156 -2.5999 2.00000 157 -2.5021 1.96483 158 -2.5003 1.96000 159 -2.4533 1.53234 160 -2.4494 1.46101 161 -2.1311 0.00000 162 -2.0699 0.00000 163 -1.1116 0.00000 164 -0.8580 0.00000 165 0.0451 0.00000 166 0.2104 0.00000 167 0.7661 0.00000 168 0.9783 0.00000 169 1.4812 0.00000 170 1.5870 0.00000 171 1.6709 0.00000 172 1.7483 0.00000 173 1.9338 0.00000 174 2.0451 0.00000 175 2.4174 0.00000 176 2.4672 0.00000 177 2.5478 0.00000 178 2.7202 0.00000 179 2.7693 0.00000 180 2.8381 0.00000 181 3.1732 0.00000 182 3.1859 0.00000 183 3.2915 0.00000 184 3.3238 0.00000 185 3.5222 0.00000 186 3.5655 0.00000 187 3.6196 0.00000 188 3.6763 0.00000 189 3.7319 0.00000 190 3.7480 0.00000 191 3.8290 0.00000 192 3.9396 0.00000 193 3.9910 0.00000 194 4.0213 0.00000 195 4.1400 0.00000 196 4.2279 0.00000 197 4.3878 0.00000 198 4.4497 0.00000 199 4.4501 0.00000 200 4.4835 0.00000 201 4.5383 0.00000 202 4.5931 0.00000 203 4.7001 0.00000 204 4.7241 0.00000 205 4.7597 0.00000 206 4.8135 0.00000 207 4.8875 0.00000 208 4.9220 0.00000 209 5.0450 0.00000 210 5.0502 0.00000 211 5.1505 0.00000 212 5.1574 0.00000 213 5.3580 0.00000 214 5.4039 0.00000 215 5.4282 0.00000 216 5.4710 0.00000 217 5.5087 0.00000 218 5.5803 0.00000 219 5.6068 0.00000 220 5.7072 0.00000 221 5.7308 0.00000 222 5.7794 0.00000 223 5.8420 0.00000 224 5.8816 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.670 0.000 0.003 -0.000 0.000 0.008 -0.000 9.670 30.893 0.001 0.014 -0.001 0.002 0.029 -0.001 0.000 0.001 6.952 0.001 -0.000 10.376 0.001 -0.001 0.003 0.014 0.001 6.951 0.000 0.001 10.376 0.001 -0.000 -0.001 -0.000 0.000 6.951 -0.001 0.001 10.375 0.000 0.002 10.376 0.001 -0.001 14.579 0.002 -0.001 0.008 0.029 0.001 10.376 0.001 0.002 14.579 0.001 -0.000 -0.001 -0.001 0.001 10.375 -0.001 0.001 14.577 -0.000 -0.001 -0.000 0.000 0.001 -0.000 0.000 0.001 0.000 0.001 0.009 0.001 0.000 0.010 0.001 0.000 0.000 0.000 -0.000 0.011 -0.000 -0.000 0.012 -0.000 0.000 0.001 0.000 -0.001 0.010 0.000 -0.001 0.012 -0.001 -0.001 0.000 0.001 -0.000 0.000 0.001 -0.000 total augmentation occupancy for first ion, spin component: 1 0.930 -0.047 -0.002 -0.052 0.002 0.000 0.007 -0.000 0.007 0.008 -0.001 -0.001 0.010 -0.047 0.003 -0.000 0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.106 0.002 0.004 -0.012 -0.000 -0.001 -0.005 -0.001 -0.002 -0.002 -0.009 -0.052 0.002 0.002 0.111 -0.001 -0.000 -0.012 0.000 -0.003 -0.004 -0.004 0.010 -0.010 0.002 -0.000 0.004 -0.001 0.118 -0.001 0.000 -0.013 -0.007 -0.002 0.008 -0.021 0.001 0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.007 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.001 0.001 -0.000 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.002 0.001 0.000 -0.001 0.002 -0.000 0.007 -0.000 -0.005 -0.003 -0.007 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.008 -0.000 -0.001 -0.004 -0.002 0.000 0.000 0.000 0.006 0.014 0.003 0.005 0.015 -0.001 0.000 -0.002 -0.004 0.008 0.000 0.001 -0.001 0.003 0.003 0.020 -0.013 0.012 -0.001 0.000 -0.002 0.010 -0.021 0.000 -0.001 0.002 0.011 0.005 -0.013 0.048 -0.001 0.010 -0.000 -0.009 -0.010 0.001 0.001 0.001 -0.000 0.012 0.015 0.012 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289750 Edisp (eV): -4.96465 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77327.66664 77445.63862-83688.03663 -323.97044 1124.20104 409.74990 Hartree 82267.06010 82561.00308-76473.50203 -169.80450 515.02396 205.75373 E(xc) -1467.79319 -1469.46373 -1469.87983 -0.93563 3.43127 0.93955 Local ************************155889.07306 456.49849 -1479.43675 -559.81729 n-local -843.20600 -843.02666 -847.76863 -0.23341 5.77954 1.52477 augment 207.74538 213.69565 214.07406 2.43050 -10.53160 -3.69492 Kinetic 6070.34150 6153.89091 6163.45485 35.59843 -157.32150 -54.15114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78739 -6.93975 -6.16129 0.04304 0.16221 -0.00594 ------------------------------------------------------------------------------------- Total -1.12155 -0.73746 -6.00780 -0.37352 1.30816 0.29867 in kB -0.96813 -0.63657 -5.18594 -0.32242 1.12921 0.25781 external pressure = -2.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.326E+00 -.229E+01 0.138E+03 -.254E+00 0.220E+01 -.140E+03 -.633E-01 0.742E-01 0.182E+01 0.145E-05 -.658E-03 -.704E-02 0.327E+00 -.229E+01 0.138E+03 -.254E+00 0.220E+01 -.140E+03 -.633E-01 0.742E-01 0.182E+01 -.173E-03 0.516E-03 -.708E-02 -.229E+01 0.232E+01 -.286E+03 0.170E+01 -.202E+01 0.284E+03 0.646E+00 -.226E+00 0.188E+01 -.532E-04 -.110E-05 -.291E-02 -.229E+01 0.232E+01 -.286E+03 0.170E+01 -.202E+01 0.284E+03 0.646E+00 -.226E+00 0.188E+01 -.561E-04 0.372E-04 -.290E-02 -.276E+01 -.134E+02 -.263E+03 0.223E+01 0.138E+02 0.260E+03 0.622E+00 -.292E+00 0.231E+01 -.219E-03 -.349E-03 -.200E-01 0.723E+01 0.173E+02 0.985E+03 -.773E+01 -.173E+02 -.989E+03 0.612E+00 -.196E+00 0.452E+01 -.372E-03 0.399E-02 -.209E-02 -.276E+01 -.134E+02 -.263E+03 0.223E+01 0.138E+02 0.260E+03 0.622E+00 -.292E+00 0.231E+01 -.119E-03 0.121E-03 -.197E-01 0.723E+01 0.173E+02 0.985E+03 -.773E+01 -.173E+02 -.989E+03 0.612E+00 -.196E+00 0.452E+01 0.419E-03 -.550E-03 -.785E-02 -.150E+03 0.134E+03 -.368E+03 0.178E+03 -.162E+03 0.375E+03 -.282E+02 0.274E+02 -.740E+01 -.206E-03 0.982E-04 -.188E-01 0.219E+03 -.169E+03 0.110E+04 -.253E+03 0.201E+03 -.112E+04 0.331E+02 -.315E+02 0.141E+02 0.637E-02 -.869E-02 0.375E-02 -.150E+03 0.134E+03 -.368E+03 0.178E+03 -.162E+03 0.375E+03 -.282E+02 0.274E+02 -.740E+01 -.172E-03 0.483E-04 -.192E-01 0.219E+03 -.169E+03 0.110E+04 -.253E+03 0.201E+03 -.112E+04 0.331E+02 -.315E+02 0.141E+02 -.146E-03 0.111E-02 0.345E-02 0.189E+01 -.150E+03 -.657E+03 -.188E+01 0.177E+03 0.685E+03 -.245E-01 -.267E+02 -.280E+02 0.379E-04 -.444E-03 -.175E-01 -.886E+01 0.212E+03 0.126E+04 0.108E+02 -.247E+03 -.130E+04 -.195E+01 0.354E+02 0.379E+02 -.160E-03 0.854E-03 0.108E-01 0.189E+01 -.150E+03 -.657E+03 -.188E+01 0.177E+03 0.685E+03 -.245E-01 -.267E+02 -.280E+02 0.757E-04 -.846E-04 -.175E-01 -.886E+01 0.212E+03 0.126E+04 0.108E+02 -.247E+03 -.130E+04 -.195E+01 0.354E+02 0.379E+02 -.410E-03 0.857E-02 0.162E-01 -.620E+02 -.112E+03 0.247E+03 0.719E+02 0.130E+03 -.287E+03 -.101E+02 -.185E+02 0.409E+02 -.136E-03 -.736E-03 -.231E-01 0.636E+02 0.111E+03 0.553E+03 -.713E+02 -.126E+03 -.521E+03 0.773E+01 0.151E+02 -.321E+02 -.164E-03 -.189E-03 -.129E-01 -.620E+02 -.112E+03 0.247E+03 0.719E+02 0.130E+03 -.287E+03 -.101E+02 -.185E+02 0.409E+02 0.177E-04 0.697E-03 -.231E-01 0.636E+02 0.111E+03 0.553E+03 -.713E+02 -.126E+03 -.521E+03 0.773E+01 0.151E+02 -.321E+02 0.180E-02 0.399E-02 -.217E-01 0.208E+03 0.978E+02 -.236E+03 -.246E+03 -.118E+03 0.234E+03 0.377E+02 0.203E+02 0.254E+01 0.181E-03 -.827E-04 -.207E-01 -.269E+03 -.995E+02 0.994E+03 0.309E+03 0.118E+03 -.996E+03 -.400E+02 -.182E+02 0.172E+01 0.185E-03 0.135E-02 -.905E-03 0.208E+03 0.978E+02 -.236E+03 -.246E+03 -.118E+03 0.234E+03 0.377E+02 0.203E+02 0.254E+01 0.358E-03 0.136E-03 -.201E-01 -.269E+03 -.995E+02 0.994E+03 0.309E+03 0.118E+03 -.996E+03 -.400E+02 -.182E+02 0.172E+01 -.722E-02 -.613E-02 -.316E-02 -.206E+02 -.341E+02 0.210E+03 0.683E+01 0.399E+02 -.246E+03 0.135E+02 -.576E+01 0.351E+02 0.178E-03 -.987E-03 -.225E-01 0.290E+02 0.387E+02 0.605E+03 -.200E+02 -.457E+02 -.574E+03 -.943E+01 0.710E+01 -.307E+02 0.229E-02 -.367E-02 -.174E-01 -.206E+02 -.341E+02 0.210E+03 0.683E+01 0.399E+02 -.246E+03 0.135E+02 -.576E+01 0.351E+02 0.925E-03 0.454E-03 -.236E-01 0.290E+02 0.387E+02 0.605E+03 -.200E+02 -.457E+02 -.574E+03 -.943E+01 0.710E+01 -.307E+02 -.129E-02 0.318E-02 -.177E-01 -.365E+02 0.424E+02 0.289E+02 0.716E+02 -.573E+02 -.369E+02 -.348E+02 0.149E+02 0.809E+01 -.101E-02 0.699E-03 -.231E-01 0.341E+02 -.566E+02 0.775E+03 -.628E+02 0.681E+02 -.766E+03 0.293E+02 -.115E+02 -.943E+01 0.111E-02 0.258E-02 -.139E-01 -.365E+02 0.424E+02 0.289E+02 0.716E+02 -.573E+02 -.369E+02 -.348E+02 0.149E+02 0.809E+01 -.549E-03 -.685E-03 -.227E-01 0.341E+02 -.566E+02 0.775E+03 -.628E+02 0.681E+02 -.766E+03 0.293E+02 -.115E+02 -.943E+01 -.183E-02 -.485E-02 -.134E-01 0.514E+02 -.674E+01 0.265E+03 -.705E+02 0.356E+02 -.268E+03 0.190E+02 -.290E+02 0.343E+01 0.573E-03 -.118E-02 -.250E-01 -.534E+02 0.748E+01 0.547E+03 0.658E+02 -.383E+02 -.545E+03 -.127E+02 0.309E+02 -.225E+01 0.993E-03 0.654E-03 -.192E-01 0.514E+02 -.674E+01 0.265E+03 -.705E+02 0.356E+02 -.268E+03 0.190E+02 -.290E+02 0.343E+01 0.630E-03 0.105E-02 -.217E-01 -.534E+02 0.748E+01 0.547E+03 0.658E+02 -.383E+02 -.545E+03 -.127E+02 0.309E+02 -.225E+01 -.817E-03 0.495E-03 -.219E-01 -.137E+02 0.752E+01 -.790E+03 0.627E+01 -.102E+02 0.821E+03 0.787E+01 0.264E+01 -.313E+02 -.363E-03 0.222E-03 -.125E-01 -.278E+02 0.488E+01 -.970E+03 0.155E+02 -.833E+00 0.933E+03 0.122E+02 -.395E+01 0.365E+02 -.181E-02 0.449E-03 -.742E-02 -.137E+02 0.752E+01 -.790E+03 0.627E+01 -.102E+02 0.821E+03 0.787E+01 0.264E+01 -.313E+02 -.353E-03 0.384E-03 -.126E-01 -.278E+02 0.488E+01 -.970E+03 0.155E+02 -.833E+00 0.933E+03 0.122E+02 -.395E+01 0.365E+02 -.181E-02 0.474E-03 -.735E-02 -.439E+01 0.174E+01 -.738E+03 0.318E+02 -.170E+02 0.737E+03 -.279E+02 0.152E+02 0.157E+01 0.709E-03 0.162E-03 -.131E-01 0.159E+01 0.757E+00 -.102E+04 0.320E+02 0.103E+02 0.103E+04 -.336E+02 -.111E+02 -.236E+01 0.122E-02 -.434E-03 -.492E-02 -.439E+01 0.174E+01 -.738E+03 0.318E+02 -.170E+02 0.737E+03 -.279E+02 0.152E+02 0.157E+01 0.718E-03 -.791E-05 -.130E-01 0.159E+01 0.758E+00 -.102E+04 0.320E+02 0.103E+02 0.103E+04 -.336E+02 -.111E+02 -.236E+01 0.123E-02 -.458E-03 -.498E-02 -.174E+01 -.219E+02 -.106E+04 0.270E+01 0.203E+02 0.102E+04 -.876E+00 0.167E+01 0.383E+02 0.898E-03 -.926E-03 0.631E-03 -.793E+01 0.167E+02 -.544E+03 0.922E+01 -.173E+02 0.574E+03 -.133E+01 0.486E+00 -.305E+02 -.136E-03 0.186E-03 -.155E-01 -.174E+01 -.219E+02 -.106E+04 0.270E+01 0.203E+02 0.102E+04 -.876E+00 0.167E+01 0.383E+02 0.898E-03 -.965E-03 0.637E-03 -.793E+01 0.167E+02 -.544E+03 0.922E+01 -.173E+02 0.574E+03 -.133E+01 0.486E+00 -.305E+02 -.104E-03 0.393E-04 -.158E-01 0.193E+01 -.323E+02 -.489E+02 -.384E+01 0.368E+02 0.554E+02 0.198E+01 -.454E+01 -.651E+01 -.251E-05 -.397E-04 -.356E-02 0.206E+01 0.290E+02 0.185E+03 -.399E+00 -.331E+02 -.191E+03 -.172E+01 0.400E+01 0.629E+01 0.982E-03 -.120E-02 -.238E-02 0.193E+01 -.323E+02 -.489E+02 -.384E+01 0.368E+02 0.554E+02 0.198E+01 -.454E+01 -.651E+01 0.521E-04 0.570E-04 -.371E-02 0.206E+01 0.290E+02 0.185E+03 -.399E+00 -.331E+02 -.191E+03 -.172E+01 0.400E+01 0.629E+01 0.331E-04 0.377E-03 -.203E-02 -.493E+02 0.243E+02 0.147E+02 0.557E+02 -.293E+02 -.133E+02 -.625E+01 0.500E+01 -.137E+01 -.250E-04 -.172E-03 -.372E-02 0.433E+02 -.195E+02 0.125E+03 -.485E+02 0.238E+02 -.127E+03 0.542E+01 -.449E+01 0.167E+01 0.398E-03 -.541E-03 -.230E-02 -.493E+02 0.243E+02 0.147E+02 0.557E+02 -.293E+02 -.133E+02 -.625E+01 0.500E+01 -.137E+01 0.930E-04 0.118E-03 -.388E-02 0.433E+02 -.195E+02 0.125E+03 -.485E+02 0.238E+02 -.127E+03 0.542E+01 -.449E+01 0.167E+01 -.359E-03 0.905E-03 -.303E-02 0.463E+02 0.270E+02 0.255E+02 -.532E+02 -.309E+02 -.268E+02 0.685E+01 0.391E+01 0.125E+01 -.428E-04 0.145E-03 -.385E-02 -.397E+02 -.295E+02 0.122E+03 0.459E+02 0.334E+02 -.122E+03 -.631E+01 -.391E+01 -.221E+00 0.680E-03 0.618E-03 -.257E-02 0.463E+02 0.270E+02 0.255E+02 -.532E+02 -.309E+02 -.268E+02 0.685E+01 0.391E+01 0.125E+01 0.398E-04 -.123E-03 -.378E-02 -.397E+02 -.295E+02 0.122E+03 0.459E+02 0.334E+02 -.122E+03 -.631E+01 -.391E+01 -.221E+00 -.444E-03 -.528E-03 -.204E-02 0.188E+02 -.415E+02 -.415E+02 -.205E+02 0.485E+02 0.453E+02 0.152E+01 -.693E+01 -.387E+01 -.707E-04 0.830E-04 -.367E-02 -.173E+02 0.324E+02 0.185E+03 0.186E+02 -.387E+02 -.189E+03 -.130E+01 0.623E+01 0.452E+01 0.148E-03 0.117E-03 -.132E-02 0.188E+02 -.415E+02 -.415E+02 -.205E+02 0.485E+02 0.453E+02 0.152E+01 -.693E+01 -.387E+01 -.139E-04 -.435E-04 -.353E-02 -.173E+02 0.324E+02 0.185E+03 0.186E+02 -.387E+02 -.189E+03 -.130E+01 0.623E+01 0.452E+01 -.484E-03 -.183E-02 -.146E-02 -.290E+02 0.221E+02 -.214E+02 0.340E+02 -.241E+02 0.271E+02 -.507E+01 0.206E+01 -.601E+01 0.914E-05 -.105E-03 -.408E-02 0.172E+02 -.209E+02 0.163E+03 -.213E+02 0.228E+02 -.169E+03 0.423E+01 -.193E+01 0.621E+01 -.449E-04 0.159E-03 -.267E-02 -.290E+02 0.221E+02 -.214E+02 0.340E+02 -.241E+02 0.271E+02 -.507E+01 0.206E+01 -.601E+01 0.823E-04 0.650E-04 -.371E-02 0.172E+02 -.209E+02 0.163E+03 -.213E+02 0.228E+02 -.169E+03 0.423E+01 -.193E+01 0.621E+01 -.855E-03 -.592E-04 -.352E-02 0.132E+02 0.490E+02 0.979E+02 -.142E+02 -.545E+02 -.103E+03 0.102E+01 0.559E+01 0.502E+01 0.623E-04 -.190E-03 -.443E-02 -.182E+02 -.566E+02 0.414E+02 0.198E+02 0.631E+02 -.368E+02 -.153E+01 -.656E+01 -.481E+01 0.674E-04 0.135E-03 -.362E-02 0.132E+02 0.490E+02 0.979E+02 -.142E+02 -.545E+02 -.103E+03 0.102E+01 0.559E+01 0.502E+01 0.612E-04 0.154E-03 -.335E-02 -.182E+02 -.566E+02 0.414E+02 0.198E+02 0.631E+02 -.368E+02 -.153E+01 -.656E+01 -.481E+01 -.806E-04 -.162E-03 -.387E-02 0.242E+02 -.282E+02 -.594E+02 -.266E+02 0.325E+02 0.543E+02 0.258E+01 -.429E+01 0.517E+01 -.355E-04 -.399E-07 -.247E-02 0.297E+02 0.530E+02 -.233E+03 -.330E+02 -.580E+02 0.238E+03 0.326E+01 0.500E+01 -.548E+01 -.471E-03 -.307E-03 0.559E-03 0.242E+02 -.282E+02 -.594E+02 -.266E+02 0.325E+02 0.543E+02 0.258E+01 -.429E+01 0.517E+01 -.336E-04 0.311E-04 -.250E-02 0.297E+02 0.530E+02 -.233E+03 -.330E+02 -.580E+02 0.238E+03 0.326E+01 0.500E+01 -.548E+01 -.471E-03 -.308E-03 0.566E-03 -.416E+02 0.193E+02 -.946E+02 0.465E+02 -.219E+02 0.919E+02 -.514E+01 0.280E+01 0.282E+01 -.285E-04 0.213E-04 -.234E-02 -.719E+02 -.367E+02 -.203E+03 0.788E+02 0.403E+02 0.206E+03 -.660E+01 -.354E+01 -.302E+01 0.390E-03 0.349E-03 -.436E-04 -.416E+02 0.193E+02 -.946E+02 0.465E+02 -.219E+02 0.919E+02 -.514E+01 0.280E+01 0.282E+01 -.251E-04 0.601E-04 -.234E-02 -.719E+02 -.367E+02 -.203E+03 0.788E+02 0.403E+02 0.206E+03 -.660E+01 -.354E+01 -.302E+01 0.390E-03 0.354E-03 -.359E-04 0.445E+02 0.112E+02 -.798E+02 -.501E+02 -.135E+02 0.759E+02 0.571E+01 0.239E+01 0.388E+01 0.218E-04 0.174E-04 -.244E-02 0.701E+02 -.304E+02 -.211E+03 -.764E+02 0.331E+02 0.215E+03 0.646E+01 -.284E+01 -.369E+01 -.127E-03 0.855E-04 0.150E-03 0.445E+02 0.112E+02 -.798E+02 -.501E+02 -.135E+02 0.759E+02 0.571E+01 0.239E+01 0.388E+01 0.232E-04 -.226E-04 -.242E-02 0.701E+02 -.304E+02 -.211E+03 -.764E+02 0.331E+02 0.215E+03 0.646E+01 -.284E+01 -.369E+01 -.127E-03 0.816E-04 0.143E-03 0.158E+02 -.577E+02 -.159E+03 -.174E+02 0.649E+02 0.162E+03 0.169E+01 -.725E+01 -.312E+01 0.339E-04 -.726E-06 -.190E-02 0.119E+02 0.520E+02 -.132E+03 -.136E+02 -.583E+02 0.128E+03 0.165E+01 0.635E+01 0.363E+01 0.530E-04 -.107E-03 -.120E-02 0.158E+02 -.577E+02 -.159E+03 -.174E+02 0.649E+02 0.162E+03 0.169E+01 -.725E+01 -.312E+01 0.353E-04 -.134E-04 -.188E-02 0.119E+02 0.520E+02 -.132E+03 -.136E+02 -.583E+02 0.128E+03 0.165E+01 0.635E+01 0.363E+01 0.543E-04 -.104E-03 -.122E-02 0.698E+02 -.107E+02 -.226E+03 -.766E+02 0.116E+02 0.230E+03 0.675E+01 -.916E+00 -.443E+01 -.368E-03 -.110E-03 0.162E-02 0.394E+02 0.712E+01 -.295E+02 -.458E+02 -.805E+01 0.253E+02 0.640E+01 0.922E+00 0.422E+01 -.604E-04 0.143E-04 -.287E-02 0.698E+02 -.107E+02 -.226E+03 -.766E+02 0.116E+02 0.230E+03 0.675E+01 -.916E+00 -.443E+01 -.367E-03 -.114E-03 0.162E-02 0.394E+02 0.712E+01 -.295E+02 -.458E+02 -.805E+01 0.253E+02 0.640E+01 0.922E+00 0.422E+01 -.470E-04 -.153E-04 -.294E-02 -.682E+02 -.671E+01 -.229E+03 0.747E+02 0.717E+01 0.234E+03 -.659E+01 -.454E+00 -.480E+01 0.526E-03 0.254E-04 0.167E-02 -.381E+02 0.477E+01 -.293E+02 0.442E+02 -.520E+01 0.247E+02 -.614E+01 0.431E+00 0.455E+01 0.568E-04 -.321E-04 -.300E-02 -.682E+02 -.671E+01 -.229E+03 0.747E+02 0.717E+01 0.234E+03 -.659E+01 -.454E+00 -.480E+01 0.526E-03 0.293E-04 0.167E-02 -.381E+02 0.477E+01 -.293E+02 0.442E+02 -.520E+01 0.247E+02 -.614E+01 0.431E+00 0.455E+01 0.568E-04 0.160E-05 -.292E-02 ----------------------------------------------------------------------------------------------- 0.596E+02 -.225E+02 -.117E+03 -.270E-12 -.346E-13 -.395E-11 -.596E+02 0.225E+02 0.117E+03 0.243E-02 -.164E-02 -.683E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00269 -0.00113 15.20354 0.012043 -0.015146 0.136314 3.60254 4.94917 15.20354 0.012043 -0.015146 0.136314 6.76152 8.92636 21.17126 0.047949 0.082929 0.016185 3.15628 3.97606 21.17126 0.047949 0.082929 0.016185 3.21834 8.13036 18.24231 0.089659 0.109613 -0.125249 3.98031 1.77828 12.33834 0.109071 -0.174914 0.475089 6.82358 3.18007 18.24231 0.089659 0.109613 -0.125249 0.37507 6.72857 12.33834 0.109071 -0.174914 0.475089 0.67983 2.17211 18.58050 -0.008378 0.082503 0.244824 6.54174 7.73685 12.06198 -0.080986 0.059729 0.119476 4.28506 7.12240 18.58050 -0.008378 0.082503 0.244824 2.93650 2.78656 12.06198 -0.080986 0.059729 0.119476 3.18014 9.15502 19.34883 -0.015275 0.123378 0.245556 4.03388 0.76030 11.28696 -0.012363 0.068167 0.186442 6.78538 4.20472 19.34883 -0.015275 0.123378 0.245556 0.42864 5.71059 11.28696 -0.012363 0.068167 0.186442 3.54397 8.77531 16.94538 -0.118570 -0.221315 0.562518 3.68175 1.12259 13.71400 0.017713 0.119553 -0.281105 7.14920 3.82502 16.94538 -0.118570 -0.221315 0.562518 0.07651 6.07288 13.71400 0.017713 0.119553 -0.281105 1.89451 7.45137 18.16658 0.041252 0.086051 0.255550 5.30889 2.45808 12.49143 0.014805 0.026073 0.130651 5.49975 2.50107 18.16658 0.041252 0.086051 0.255550 1.70366 7.40838 12.49143 0.014805 0.026073 0.130651 1.58424 0.70291 16.39995 -0.304509 0.050842 -0.135878 5.62141 9.18403 14.21261 -0.455913 0.107908 -0.247041 5.18947 5.65320 16.39995 -0.304509 0.050842 -0.135878 2.01618 4.23374 14.21261 -0.455913 0.107908 -0.247041 2.38290 4.98603 16.99518 0.319790 -0.051717 0.143285 4.84209 4.88033 13.66665 0.529338 -0.007930 -0.127246 5.98813 0.03573 16.99518 0.319790 -0.051717 0.143285 1.23686 9.83062 13.66665 0.529338 -0.007930 -0.127246 0.38137 7.92091 15.80516 -0.066801 -0.170100 0.161931 6.78403 1.96048 14.81810 -0.246062 0.090225 0.133952 3.98660 2.97061 15.80516 -0.066801 -0.170100 0.161931 3.17880 6.91078 14.81810 -0.246062 0.090225 0.133952 1.06093 0.32708 20.55217 0.387203 -0.021295 -0.518524 1.06981 7.60784 22.04025 -0.142234 0.098125 -0.279555 4.66617 5.27738 20.55217 0.387203 -0.021295 -0.518524 4.67505 2.65754 22.04025 -0.142234 0.098125 -0.279555 1.76250 5.26433 20.55074 -0.452307 0.002970 0.001466 1.77831 2.62193 22.05031 -0.035345 -0.047475 0.153073 5.36773 0.31403 20.55074 -0.452307 0.002970 0.001466 5.38355 7.57222 22.05031 -0.035345 -0.047475 0.153073 3.18371 5.11668 22.98469 0.084403 0.019842 -0.066961 3.18516 2.80905 19.58011 -0.050223 -0.204908 -0.359293 6.78895 0.16638 22.98469 0.084403 0.019842 -0.066961 6.79039 7.75935 19.58011 -0.050223 -0.204908 -0.359293 1.36602 1.22775 17.19391 0.042919 0.008122 0.034629 5.84299 8.67318 13.38796 -0.024970 -0.083726 -0.020786 4.97126 6.17804 17.19391 0.042919 0.008122 0.034629 2.23776 3.72289 13.38796 -0.024970 -0.083726 -0.020786 2.33291 0.10610 16.59838 0.142664 -0.037469 -0.031423 4.87438 9.80948 13.96530 0.175776 -0.087532 0.064489 5.93815 5.05640 16.59838 0.142664 -0.037469 -0.031423 1.26915 4.85919 13.96530 0.175776 -0.087532 0.064489 1.52545 4.52520 16.85743 -0.033229 -0.010980 -0.121514 5.70052 5.39183 13.69258 -0.083885 -0.014141 -0.066082 5.13068 9.47550 16.85743 -0.033229 -0.010980 -0.121514 2.09528 0.44153 13.69258 -0.083885 -0.014141 -0.066082 2.17711 5.82300 17.46032 -0.080043 0.006661 -0.100947 5.02087 4.08733 13.10402 -0.064406 -0.000615 -0.087566 5.78234 0.87270 17.46032 -0.080043 0.006661 -0.100947 1.41563 9.03763 13.10402 -0.064406 -0.000615 -0.087566 0.99652 7.65409 16.51793 -0.097668 0.018671 -0.349399 6.23630 2.22924 14.03597 0.057673 -0.074777 -0.198991 4.60176 2.70379 16.51793 -0.097668 0.018671 -0.349399 2.63107 7.17954 14.03597 0.057673 -0.074777 -0.198991 0.26916 7.17126 15.15651 0.058914 0.079256 -0.122217 6.94854 2.74131 15.37929 0.067125 -0.043617 -0.227790 3.87440 2.22096 15.15651 0.058914 0.079256 -0.122217 3.34330 7.69161 15.37929 0.067125 -0.043617 -0.227790 0.70561 0.92642 19.81907 0.096827 -0.027218 0.117692 0.69667 7.00920 22.72099 -0.103282 0.023578 0.226727 4.31084 5.87671 19.81907 0.096827 -0.027218 0.117692 4.30191 2.05890 22.72099 -0.103282 0.023578 0.226727 1.87120 9.78543 20.09541 -0.288230 0.183810 0.143470 1.86552 8.02654 22.42958 0.210069 0.030045 0.148947 5.47644 4.83513 20.09541 -0.288230 0.183810 0.143470 5.47076 3.07625 22.42958 0.210069 0.030045 0.148947 0.96602 4.94690 20.02684 0.068351 -0.010309 -0.049003 0.96920 2.95830 22.49607 0.179491 -0.145839 -0.155694 4.57126 -0.00339 20.02684 0.068351 -0.010309 -0.049003 4.57444 7.90860 22.49607 0.179491 -0.145839 -0.155694 1.54223 6.14125 20.93242 0.056738 -0.052111 -0.183922 1.53315 1.77891 21.57161 -0.039933 0.053424 -0.085027 5.14746 1.19096 20.93242 0.056738 -0.052111 -0.183922 5.13839 6.72921 21.57161 -0.039933 0.053424 -0.085027 2.38330 5.22634 23.53630 -0.054476 -0.042540 0.163876 2.36718 2.69246 19.02787 0.043979 0.000635 0.036800 5.98853 0.27604 23.53630 -0.054476 -0.042540 0.163876 5.97241 7.64275 19.02787 0.043979 0.000635 0.036800 0.35496 0.21866 23.57811 -0.024989 -0.003334 0.070217 0.37155 7.70637 18.97958 0.030320 0.016898 -0.031949 3.96020 5.16896 23.57811 -0.024989 -0.003334 0.070217 3.97678 2.75607 18.97958 0.030320 0.016898 -0.031949 ----------------------------------------------------------------------------------- total drift: 0.001707 0.004277 0.002154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8085560439 eV energy without entropy= -500.7394030166 energy(sigma->0) = -500.77397953 d Force = 0.1512928E+00[ 0.113E+00, 0.190E+00] d Energy = 0.1512020E+00 0.908E-04 d Force =-0.2301262E+02[-0.228E+02,-0.233E+02] d Ewald =-0.2301286E+02 0.233E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.151202 1 .order -0.151293 -0.189988 -0.112598 (g-gl).g = 0.863E+00 g.g = 0.859E+00 gl.gl = 0.520E+00 g(Force) = 0.859E+00 g(Stress)= 0.000E+00 ortho =-0.100E-02 gamma = 1.65850 trial = 0.22166 opt step = 0.54416 (harmonic = 0.54416) maximal distance =0.02951308 next E = -500.890559 (d E = -0.23320) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3541545E-01 (-0.3287265E+01) number of electron 319.9999983 magnetization augmentation part 24.2244560 magnetization free energy = -0.495879319143E+03 energy without entropy= -0.495811300811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3177493E+00 (-0.9696296E-01) number of electron 319.9999984 magnetization augmentation part 24.4536243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3157 0.3157 free energy = -0.496197068456E+03 energy without entropy= -0.496174262448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2494897E+00 (-0.1973707E-01) number of electron 319.9999983 magnetization augmentation part 24.1702671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5242 0.8752 0.1733 free energy = -0.495947578721E+03 energy without entropy= -0.495886213582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3079054E-01 (-0.3015981E-01) number of electron 319.9999984 magnetization augmentation part 24.4137353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 1.1954 0.6153 0.1413 free energy = -0.495978369259E+03 energy without entropy= -0.495953141423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1647982E-02 (-0.1540904E-01) number of electron 319.9999983 magnetization augmentation part 24.1534230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5444 1.3166 0.6408 0.1486 0.0718 free energy = -0.495980017240E+03 energy without entropy= -0.495937609846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2002202E-01 (-0.2222301E-01) number of electron 319.9999983 magnetization augmentation part 24.1510974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5059 1.3334 0.5047 0.5047 0.1352 0.0518 free energy = -0.495959995219E+03 energy without entropy= -0.495903263846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3338384E-01 (-0.7018961E-02) number of electron 319.9999984 magnetization augmentation part 24.2998886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 2.0270 0.9710 0.4144 0.4144 0.1348 0.0515 free energy = -0.495926611375E+03 energy without entropy= -0.495865488054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8639589E-02 (-0.6374314E-03) number of electron 319.9999983 magnetization augmentation part 24.1809539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.2545 1.0082 0.6033 0.6033 0.3279 0.1340 0.0514 free energy = -0.495935250964E+03 energy without entropy= -0.495869239393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1058374E-01 (-0.1849600E-02) number of electron 319.9999983 magnetization augmentation part 24.2663602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.4014 0.9160 0.8415 0.6129 0.4001 0.4001 0.1340 0.0514 free energy = -0.495924667225E+03 energy without entropy= -0.495858487549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1002670E-03 (-0.1006773E-03) number of electron 319.9999983 magnetization augmentation part 24.2566285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 2.4648 1.2755 1.2755 0.5692 0.5137 0.5137 0.3374 0.1340 0.0514 free energy = -0.495924767492E+03 energy without entropy= -0.495857576739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1138904E-03 (-0.5329233E-04) number of electron 319.9999983 magnetization augmentation part 24.2636058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 2.4700 1.3737 1.3737 0.8329 0.5462 0.5462 0.4656 0.3399 0.1340 0.0514 free energy = -0.495924653601E+03 energy without entropy= -0.495858107330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6071460E-04 (-0.9488691E-05) number of electron 319.9999983 magnetization augmentation part 24.2590909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 2.5669 1.8585 1.1400 0.8439 0.8439 0.5083 0.5083 0.4551 0.3386 0.1340 0.0514 free energy = -0.495924714316E+03 energy without entropy= -0.495857866356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6713847E-04 (-0.3164159E-05) number of electron 319.9999983 magnetization augmentation part 24.2747088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 2.4534 1.9134 1.1193 1.0063 1.0063 0.5442 0.5442 0.1340 0.0514 0.3330 0.4414 0.4012 free energy = -0.495924781454E+03 energy without entropy= -0.495859373837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7668088E-04 (-0.1769786E-05) number of electron 319.9999983 magnetization augmentation part 24.2681222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 2.3794 1.9705 1.6481 1.2233 0.8583 0.8583 0.1340 0.0514 0.5485 0.5485 0.3358 0.4572 0.4572 free energy = -0.495924704773E+03 energy without entropy= -0.495858620285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1854666E-04 (-0.7892500E-06) number of electron 319.9999983 magnetization augmentation part 24.2657601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 2.7200 2.0787 1.9868 1.1639 0.9976 0.9976 0.1340 0.0514 0.6998 0.5549 0.5549 0.3358 0.4577 0.4577 free energy = -0.495924723320E+03 energy without entropy= -0.495858418309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2903038E-04 (-0.3958150E-06) number of electron 319.9999983 magnetization augmentation part 24.2640857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 2.7859 2.3215 1.8174 1.2663 1.0591 1.0591 0.8217 0.8217 0.1340 0.0514 0.5464 0.5464 0.3357 0.4512 0.4512 free energy = -0.495924752350E+03 energy without entropy= -0.495858296375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1722007E-04 (-0.1769846E-06) number of electron 319.9999983 magnetization augmentation part 24.2656189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 3.6123 2.4291 1.6460 1.6460 1.2399 1.2399 0.8989 0.8989 0.1340 0.0514 0.7728 0.5487 0.5487 0.3357 0.4528 0.4528 free energy = -0.495924769570E+03 energy without entropy= -0.495858449254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2041104E-04 (-0.2540236E-06) number of electron 319.9999983 magnetization augmentation part 24.2653247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 4.4818 2.5168 1.7971 1.5895 1.4552 1.0636 1.0636 0.0514 0.1340 0.9190 0.7957 0.7957 0.5481 0.5481 0.3357 0.4524 0.4524 free energy = -0.495924789982E+03 energy without entropy= -0.495858442231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9022868E-05 (-0.9658993E-07) number of electron 319.9999983 magnetization augmentation part 24.2653247 magnetization free energy = -0.495924799004E+03 energy without entropy= -0.495858495059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1025 2 -41.1025 3 -44.5532 4 -44.5532 5 -99.4436 6 -96.4222 7 -99.4436 8 -96.4222 9 -79.1334 10 -76.3082 11 -79.1334 12 -76.3082 13 -79.2062 14 -76.1694 15 -79.2062 16 -76.1693 17 -78.9480 18 -76.3748 19 -78.9480 20 -76.3748 21 -79.0040 22 -76.4279 23 -79.0040 24 -76.4278 25 -78.0348 26 -76.9207 27 -78.0349 28 -76.9207 29 -78.0640 30 -76.7644 31 -78.0640 32 -76.7644 33 -77.5861 34 -77.4351 35 -77.5861 36 -77.4351 37 -80.4357 38 -81.9165 39 -80.4357 40 -81.9165 41 -80.3398 42 -81.0121 43 -80.3398 44 -81.0121 45 -81.7251 46 -80.0032 47 -81.7251 48 -80.0032 49 -42.0185 50 -40.1837 51 -42.0185 52 -40.1838 53 -41.6814 54 -40.1535 55 -41.6814 56 -40.1535 57 -41.5976 58 -40.0094 59 -41.5976 60 -40.0094 61 -41.9636 62 -40.2070 63 -41.9636 64 -40.2069 65 -41.6707 66 -40.6113 67 -41.6707 68 -40.6113 69 -40.6830 70 -41.3746 71 -40.6830 72 -41.3746 73 -43.4384 74 -45.4051 75 -43.4384 76 -45.4051 77 -43.1469 78 -45.3632 79 -43.1469 80 -45.3632 81 -43.3299 82 -44.8211 83 -43.3299 84 -44.8211 85 -44.0774 86 -44.0733 87 -44.0774 88 -44.0733 89 -45.3538 90 -43.3175 91 -45.3538 92 -43.3175 93 -45.3820 94 -43.1835 95 -45.3820 96 -43.1835 E-fermi : -2.4015 XC(G=0): -4.4302 alpha+bet : -3.1374 Fermi energy: -2.4015214750 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7586 2.00000 2 -27.7469 2.00000 3 -26.5108 2.00000 4 -26.4748 2.00000 5 -26.3157 2.00000 6 -26.2862 2.00000 7 -25.5748 2.00000 8 -25.5732 2.00000 9 -25.0269 2.00000 10 -24.9853 2.00000 11 -24.8532 2.00000 12 -24.8382 2.00000 13 -24.8199 2.00000 14 -24.8090 2.00000 15 -24.6191 2.00000 16 -24.5978 2.00000 17 -23.7463 2.00000 18 -23.6993 2.00000 19 -23.5959 2.00000 20 -23.5755 2.00000 21 -23.5318 2.00000 22 -23.5042 2.00000 23 -22.8002 2.00000 24 -22.7307 2.00000 25 -22.7003 2.00000 26 -22.6823 2.00000 27 -22.2276 2.00000 28 -22.2262 2.00000 29 -22.0519 2.00000 30 -22.0468 2.00000 31 -21.6379 2.00000 32 -21.5596 2.00000 33 -21.4468 2.00000 34 -21.4070 2.00000 35 -20.7123 2.00000 36 -20.7103 2.00000 37 -20.6617 2.00000 38 -20.6440 2.00000 39 -20.5215 2.00000 40 -20.4415 2.00000 41 -14.3824 2.00000 42 -14.3479 2.00000 43 -14.1902 2.00000 44 -14.1738 2.00000 45 -14.0601 2.00000 46 -13.8149 2.00000 47 -13.5109 2.00000 48 -13.4865 2.00000 49 -13.0438 2.00000 50 -13.0238 2.00000 51 -12.9124 2.00000 52 -12.7860 2.00000 53 -12.5982 2.00000 54 -12.4108 2.00000 55 -11.7969 2.00000 56 -11.6147 2.00000 57 -11.5033 2.00000 58 -11.3841 2.00000 59 -11.2342 2.00000 60 -11.1893 2.00000 61 -11.0475 2.00000 62 -11.0374 2.00000 63 -10.9853 2.00000 64 -10.9503 2.00000 65 -10.8917 2.00000 66 -10.8636 2.00000 67 -10.7130 2.00000 68 -10.6106 2.00000 69 -10.5121 2.00000 70 -10.3701 2.00000 71 -10.3583 2.00000 72 -10.2230 2.00000 73 -10.1805 2.00000 74 -10.1413 2.00000 75 -10.0556 2.00000 76 -10.0085 2.00000 77 -10.0075 2.00000 78 -9.7496 2.00000 79 -9.7324 2.00000 80 -9.7264 2.00000 81 -9.5648 2.00000 82 -9.5435 2.00000 83 -9.4550 2.00000 84 -9.4125 2.00000 85 -9.3825 2.00000 86 -9.0579 2.00000 87 -8.9107 2.00000 88 -8.8588 2.00000 89 -8.4438 2.00000 90 -8.3776 2.00000 91 -8.3617 2.00000 92 -8.2452 2.00000 93 -8.1792 2.00000 94 -8.1082 2.00000 95 -8.0740 2.00000 96 -8.0625 2.00000 97 -8.0065 2.00000 98 -7.8989 2.00000 99 -7.8328 2.00000 100 -7.7973 2.00000 101 -7.6890 2.00000 102 -7.6419 2.00000 103 -7.5716 2.00000 104 -7.5475 2.00000 105 -7.4812 2.00000 106 -7.4651 2.00000 107 -7.4447 2.00000 108 -7.4156 2.00000 109 -7.4096 2.00000 110 -7.3108 2.00000 111 -7.2853 2.00000 112 -7.1927 2.00000 113 -7.1414 2.00000 114 -7.1318 2.00000 115 -7.0549 2.00000 116 -7.0129 2.00000 117 -6.9814 2.00000 118 -6.8925 2.00000 119 -6.8569 2.00000 120 -6.6848 2.00000 121 -6.6619 2.00000 122 -6.6447 2.00000 123 -6.5071 2.00000 124 -6.3974 2.00000 125 -6.2667 2.00000 126 -6.2482 2.00000 127 -5.5588 2.00000 128 -5.5479 2.00000 129 -5.4359 2.00000 130 -5.4086 2.00000 131 -5.3758 2.00000 132 -5.3498 2.00000 133 -5.2428 2.00000 134 -5.2040 2.00000 135 -5.0145 2.00000 136 -4.9794 2.00000 137 -4.8998 2.00000 138 -4.7338 2.00000 139 -4.6934 2.00000 140 -4.6283 2.00000 141 -4.5763 2.00000 142 -4.5008 2.00000 143 -4.3798 2.00000 144 -4.3576 2.00000 145 -4.2553 2.00000 146 -4.2128 2.00000 147 -4.1695 2.00000 148 -4.1445 2.00000 149 -4.1234 2.00000 150 -4.1164 2.00000 151 -3.9810 2.00000 152 -3.8816 2.00000 153 -3.5736 2.00000 154 -3.5726 2.00000 155 -2.7935 2.00000 156 -2.6492 2.00000 157 -2.5977 2.00000 158 -2.5134 1.99845 159 -2.4809 1.97530 160 -2.4223 1.44252 161 -2.4137 1.26901 162 -1.5126 0.00000 163 -1.2975 0.00000 164 -0.3349 0.00000 165 0.0273 0.00000 166 0.6698 0.00000 167 0.7074 0.00000 168 0.7869 0.00000 169 1.2657 0.00000 170 1.3595 0.00000 171 1.4829 0.00000 172 1.7813 0.00000 173 1.8523 0.00000 174 2.2129 0.00000 175 2.2736 0.00000 176 2.3496 0.00000 177 2.5220 0.00000 178 2.5744 0.00000 179 2.9550 0.00000 180 2.9726 0.00000 181 3.0900 0.00000 182 3.1578 0.00000 183 3.2031 0.00000 184 3.2763 0.00000 185 3.5282 0.00000 186 3.5315 0.00000 187 3.6488 0.00000 188 3.6550 0.00000 189 3.7384 0.00000 190 3.8340 0.00000 191 3.8893 0.00000 192 3.9388 0.00000 193 3.9442 0.00000 194 4.0626 0.00000 195 4.1559 0.00000 196 4.2060 0.00000 197 4.2426 0.00000 198 4.2859 0.00000 199 4.3341 0.00000 200 4.4658 0.00000 201 4.5062 0.00000 202 4.5839 0.00000 203 4.7413 0.00000 204 4.7790 0.00000 205 4.9052 0.00000 206 4.9923 0.00000 207 5.0606 0.00000 208 5.1275 0.00000 209 5.1522 0.00000 210 5.1664 0.00000 211 5.2587 0.00000 212 5.2635 0.00000 213 5.3278 0.00000 214 5.3758 0.00000 215 5.4230 0.00000 216 5.5128 0.00000 217 5.5834 0.00000 218 5.6247 0.00000 219 5.6765 0.00000 220 5.7152 0.00000 221 5.7541 0.00000 222 5.8074 0.00000 223 5.8346 0.00000 224 5.8823 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7539 2.00000 2 -27.7481 2.00000 3 -26.5014 2.00000 4 -26.4833 2.00000 5 -26.3083 2.00000 6 -26.2935 2.00000 7 -25.5757 2.00000 8 -25.5748 2.00000 9 -24.9939 2.00000 10 -24.9679 2.00000 11 -24.8876 2.00000 12 -24.8777 2.00000 13 -24.8170 2.00000 14 -24.8115 2.00000 15 -24.6240 2.00000 16 -24.6167 2.00000 17 -23.7371 2.00000 18 -23.7174 2.00000 19 -23.5699 2.00000 20 -23.5430 2.00000 21 -23.5247 2.00000 22 -23.4994 2.00000 23 -22.8179 2.00000 24 -22.7882 2.00000 25 -22.6610 2.00000 26 -22.6464 2.00000 27 -22.2272 2.00000 28 -22.2268 2.00000 29 -22.0547 2.00000 30 -22.0522 2.00000 31 -21.6035 2.00000 32 -21.5583 2.00000 33 -21.4534 2.00000 34 -21.4401 2.00000 35 -20.7188 2.00000 36 -20.7160 2.00000 37 -20.6555 2.00000 38 -20.6483 2.00000 39 -20.4914 2.00000 40 -20.4521 2.00000 41 -14.3654 2.00000 42 -14.3459 2.00000 43 -14.1968 2.00000 44 -14.1778 2.00000 45 -14.0841 2.00000 46 -13.9965 2.00000 47 -13.5140 2.00000 48 -13.5033 2.00000 49 -13.0920 2.00000 50 -13.0505 2.00000 51 -12.8404 2.00000 52 -12.7315 2.00000 53 -12.5354 2.00000 54 -12.3030 2.00000 55 -11.7362 2.00000 56 -11.6302 2.00000 57 -11.5436 2.00000 58 -11.5228 2.00000 59 -11.1470 2.00000 60 -11.0934 2.00000 61 -11.0530 2.00000 62 -11.0092 2.00000 63 -10.9075 2.00000 64 -10.8708 2.00000 65 -10.8609 2.00000 66 -10.8156 2.00000 67 -10.7539 2.00000 68 -10.6708 2.00000 69 -10.5481 2.00000 70 -10.4309 2.00000 71 -10.3323 2.00000 72 -10.3311 2.00000 73 -10.1687 2.00000 74 -10.1582 2.00000 75 -10.0956 2.00000 76 -10.0410 2.00000 77 -9.8550 2.00000 78 -9.8372 2.00000 79 -9.7238 2.00000 80 -9.6779 2.00000 81 -9.6149 2.00000 82 -9.5389 2.00000 83 -9.4070 2.00000 84 -9.3873 2.00000 85 -9.2766 2.00000 86 -9.1136 2.00000 87 -8.9198 2.00000 88 -8.8928 2.00000 89 -8.4279 2.00000 90 -8.3774 2.00000 91 -8.3669 2.00000 92 -8.2796 2.00000 93 -8.1511 2.00000 94 -8.1230 2.00000 95 -8.0889 2.00000 96 -8.0856 2.00000 97 -8.0048 2.00000 98 -7.9418 2.00000 99 -7.9054 2.00000 100 -7.7995 2.00000 101 -7.7294 2.00000 102 -7.6417 2.00000 103 -7.5836 2.00000 104 -7.5711 2.00000 105 -7.5189 2.00000 106 -7.5042 2.00000 107 -7.3964 2.00000 108 -7.3824 2.00000 109 -7.3569 2.00000 110 -7.3045 2.00000 111 -7.2896 2.00000 112 -7.2460 2.00000 113 -7.1290 2.00000 114 -7.0836 2.00000 115 -6.9994 2.00000 116 -6.9716 2.00000 117 -6.9570 2.00000 118 -6.9032 2.00000 119 -6.8227 2.00000 120 -6.7282 2.00000 121 -6.7000 2.00000 122 -6.6340 2.00000 123 -6.4852 2.00000 124 -6.4625 2.00000 125 -6.2849 2.00000 126 -6.2383 2.00000 127 -5.6353 2.00000 128 -5.6232 2.00000 129 -5.4384 2.00000 130 -5.4269 2.00000 131 -5.3410 2.00000 132 -5.3244 2.00000 133 -5.2071 2.00000 134 -5.2039 2.00000 135 -5.0275 2.00000 136 -5.0019 2.00000 137 -4.8419 2.00000 138 -4.8062 2.00000 139 -4.6923 2.00000 140 -4.6369 2.00000 141 -4.5704 2.00000 142 -4.5388 2.00000 143 -4.3792 2.00000 144 -4.3649 2.00000 145 -4.2774 2.00000 146 -4.2750 2.00000 147 -4.2046 2.00000 148 -4.1834 2.00000 149 -4.0950 2.00000 150 -4.0861 2.00000 151 -3.8951 2.00000 152 -3.8614 2.00000 153 -3.5768 2.00000 154 -3.5712 2.00000 155 -2.6373 2.00000 156 -2.6109 2.00000 157 -2.4983 1.99380 158 -2.4831 1.97898 159 -2.4285 1.55457 160 -2.4238 1.47154 161 -2.4186 1.37163 162 -1.5907 0.00000 163 -1.1044 0.00000 164 -0.5128 0.00000 165 -0.3801 0.00000 166 0.0728 0.00000 167 0.4505 0.00000 168 1.0785 0.00000 169 1.3899 0.00000 170 1.6444 0.00000 171 1.8028 0.00000 172 1.9673 0.00000 173 2.3308 0.00000 174 2.3556 0.00000 175 2.4302 0.00000 176 2.5200 0.00000 177 2.6961 0.00000 178 2.7286 0.00000 179 2.8735 0.00000 180 2.9131 0.00000 181 3.0663 0.00000 182 3.0885 0.00000 183 3.3146 0.00000 184 3.4230 0.00000 185 3.4350 0.00000 186 3.4578 0.00000 187 3.5622 0.00000 188 3.6440 0.00000 189 3.7109 0.00000 190 3.7424 0.00000 191 3.8253 0.00000 192 3.8727 0.00000 193 3.9665 0.00000 194 4.0401 0.00000 195 4.1106 0.00000 196 4.1574 0.00000 197 4.3032 0.00000 198 4.3753 0.00000 199 4.3793 0.00000 200 4.4382 0.00000 201 4.4945 0.00000 202 4.5732 0.00000 203 4.6553 0.00000 204 4.6692 0.00000 205 4.7180 0.00000 206 4.7507 0.00000 207 4.8957 0.00000 208 4.9584 0.00000 209 5.1253 0.00000 210 5.1582 0.00000 211 5.2498 0.00000 212 5.2588 0.00000 213 5.2970 0.00000 214 5.3940 0.00000 215 5.5119 0.00000 216 5.5175 0.00000 217 5.5597 0.00000 218 5.5885 0.00000 219 5.6183 0.00000 220 5.6698 0.00000 221 5.7491 0.00000 222 5.8052 0.00000 223 5.8103 0.00000 224 5.8865 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7528 2.00000 2 -27.7528 2.00000 3 -26.4941 2.00000 4 -26.4941 2.00000 5 -26.2997 2.00000 6 -26.2997 2.00000 7 -25.5742 2.00000 8 -25.5742 2.00000 9 -25.0058 2.00000 10 -25.0058 2.00000 11 -24.8453 2.00000 12 -24.8453 2.00000 13 -24.8145 2.00000 14 -24.8145 2.00000 15 -24.6087 2.00000 16 -24.6087 2.00000 17 -23.7269 2.00000 18 -23.7269 2.00000 19 -23.5876 2.00000 20 -23.5876 2.00000 21 -23.5120 2.00000 22 -23.5120 2.00000 23 -22.7659 2.00000 24 -22.7658 2.00000 25 -22.6913 2.00000 26 -22.6913 2.00000 27 -22.2264 2.00000 28 -22.2264 2.00000 29 -22.0499 2.00000 30 -22.0499 2.00000 31 -21.5985 2.00000 32 -21.5985 2.00000 33 -21.4282 2.00000 34 -21.4282 2.00000 35 -20.7109 2.00000 36 -20.7109 2.00000 37 -20.6540 2.00000 38 -20.6539 2.00000 39 -20.4793 2.00000 40 -20.4793 2.00000 41 -14.3682 2.00000 42 -14.3682 2.00000 43 -14.1787 2.00000 44 -14.1787 2.00000 45 -13.9470 2.00000 46 -13.9470 2.00000 47 -13.4990 2.00000 48 -13.4990 2.00000 49 -13.0626 2.00000 50 -13.0626 2.00000 51 -12.8002 2.00000 52 -12.8002 2.00000 53 -12.5203 2.00000 54 -12.5203 2.00000 55 -11.7014 2.00000 56 -11.7014 2.00000 57 -11.3541 2.00000 58 -11.3541 2.00000 59 -11.3161 2.00000 60 -11.3161 2.00000 61 -11.0776 2.00000 62 -11.0776 2.00000 63 -10.9466 2.00000 64 -10.9466 2.00000 65 -10.8648 2.00000 66 -10.8648 2.00000 67 -10.6189 2.00000 68 -10.6189 2.00000 69 -10.5060 2.00000 70 -10.5060 2.00000 71 -10.2738 2.00000 72 -10.2738 2.00000 73 -10.1841 2.00000 74 -10.1841 2.00000 75 -10.0053 2.00000 76 -10.0053 2.00000 77 -9.8966 2.00000 78 -9.8966 2.00000 79 -9.6639 2.00000 80 -9.6639 2.00000 81 -9.5268 2.00000 82 -9.5268 2.00000 83 -9.4176 2.00000 84 -9.4176 2.00000 85 -9.3452 2.00000 86 -9.3452 2.00000 87 -8.8964 2.00000 88 -8.8964 2.00000 89 -8.3816 2.00000 90 -8.3816 2.00000 91 -8.2964 2.00000 92 -8.2964 2.00000 93 -8.1406 2.00000 94 -8.1406 2.00000 95 -7.9502 2.00000 96 -7.9502 2.00000 97 -7.8665 2.00000 98 -7.8665 2.00000 99 -7.8293 2.00000 100 -7.8293 2.00000 101 -7.7413 2.00000 102 -7.7413 2.00000 103 -7.6259 2.00000 104 -7.6259 2.00000 105 -7.5244 2.00000 106 -7.5244 2.00000 107 -7.4146 2.00000 108 -7.4146 2.00000 109 -7.3382 2.00000 110 -7.3382 2.00000 111 -7.3022 2.00000 112 -7.3022 2.00000 113 -7.1352 2.00000 114 -7.1352 2.00000 115 -7.0406 2.00000 116 -7.0406 2.00000 117 -6.9355 2.00000 118 -6.9355 2.00000 119 -6.7384 2.00000 120 -6.7384 2.00000 121 -6.6285 2.00000 122 -6.6285 2.00000 123 -6.4327 2.00000 124 -6.4327 2.00000 125 -6.2841 2.00000 126 -6.2841 2.00000 127 -5.5538 2.00000 128 -5.5538 2.00000 129 -5.4091 2.00000 130 -5.4091 2.00000 131 -5.3612 2.00000 132 -5.3612 2.00000 133 -5.2190 2.00000 134 -5.2189 2.00000 135 -5.0457 2.00000 136 -5.0457 2.00000 137 -4.7720 2.00000 138 -4.7720 2.00000 139 -4.6626 2.00000 140 -4.6626 2.00000 141 -4.5389 2.00000 142 -4.5389 2.00000 143 -4.3492 2.00000 144 -4.3492 2.00000 145 -4.2600 2.00000 146 -4.2599 2.00000 147 -4.1775 2.00000 148 -4.1775 2.00000 149 -4.1236 2.00000 150 -4.1236 2.00000 151 -3.9136 2.00000 152 -3.9135 2.00000 153 -3.5725 2.00000 154 -3.5724 2.00000 155 -2.6203 2.00000 156 -2.6203 2.00000 157 -2.4971 1.99312 158 -2.4970 1.99309 159 -2.4215 1.42719 160 -2.4214 1.42630 161 -2.3970 0.89754 162 -2.3970 0.89754 163 -0.3720 0.00000 164 -0.3720 0.00000 165 0.1868 0.00000 166 0.1868 0.00000 167 0.6739 0.00000 168 0.6739 0.00000 169 1.2092 0.00000 170 1.2092 0.00000 171 1.4911 0.00000 172 1.4911 0.00000 173 2.2365 0.00000 174 2.2365 0.00000 175 2.3372 0.00000 176 2.3373 0.00000 177 2.8414 0.00000 178 2.8414 0.00000 179 2.9193 0.00000 180 2.9193 0.00000 181 3.0545 0.00000 182 3.0545 0.00000 183 3.2475 0.00000 184 3.2475 0.00000 185 3.4818 0.00000 186 3.4819 0.00000 187 3.6191 0.00000 188 3.6191 0.00000 189 3.7378 0.00000 190 3.7379 0.00000 191 3.8902 0.00000 192 3.8902 0.00000 193 4.0512 0.00000 194 4.0512 0.00000 195 4.1864 0.00000 196 4.1864 0.00000 197 4.3154 0.00000 198 4.3154 0.00000 199 4.3934 0.00000 200 4.3934 0.00000 201 4.5606 0.00000 202 4.5608 0.00000 203 4.7066 0.00000 204 4.7067 0.00000 205 4.9332 0.00000 206 4.9332 0.00000 207 5.0196 0.00000 208 5.0196 0.00000 209 5.1560 0.00000 210 5.1561 0.00000 211 5.2274 0.00000 212 5.2274 0.00000 213 5.3203 0.00000 214 5.3204 0.00000 215 5.4164 0.00000 216 5.4164 0.00000 217 5.4884 0.00000 218 5.4884 0.00000 219 5.6133 0.00000 220 5.6133 0.00000 221 5.7378 0.00000 222 5.7378 0.00000 223 5.8352 0.00000 224 5.8353 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7522 2.00000 2 -27.7498 2.00000 3 -26.5042 2.00000 4 -26.4789 2.00000 5 -26.3172 2.00000 6 -26.2863 2.00000 7 -25.5762 2.00000 8 -25.5749 2.00000 9 -24.9849 2.00000 10 -24.9777 2.00000 11 -24.8948 2.00000 12 -24.8665 2.00000 13 -24.8145 2.00000 14 -24.8141 2.00000 15 -24.6262 2.00000 16 -24.6166 2.00000 17 -23.7301 2.00000 18 -23.7276 2.00000 19 -23.5677 2.00000 20 -23.5478 2.00000 21 -23.5143 2.00000 22 -23.5038 2.00000 23 -22.8065 2.00000 24 -22.8015 2.00000 25 -22.6577 2.00000 26 -22.6487 2.00000 27 -22.2291 2.00000 28 -22.2242 2.00000 29 -22.0572 2.00000 30 -22.0512 2.00000 31 -21.5913 2.00000 32 -21.5659 2.00000 33 -21.4670 2.00000 34 -21.4294 2.00000 35 -20.7262 2.00000 36 -20.7072 2.00000 37 -20.6568 2.00000 38 -20.6502 2.00000 39 -20.4914 2.00000 40 -20.4508 2.00000 41 -14.3768 2.00000 42 -14.3446 2.00000 43 -14.2092 2.00000 44 -14.1532 2.00000 45 -14.0975 2.00000 46 -13.9758 2.00000 47 -13.5283 2.00000 48 -13.4936 2.00000 49 -13.1193 2.00000 50 -13.0068 2.00000 51 -12.8613 2.00000 52 -12.7840 2.00000 53 -12.5103 2.00000 54 -12.2489 2.00000 55 -11.6778 2.00000 56 -11.6720 2.00000 57 -11.4796 2.00000 58 -11.4104 2.00000 59 -11.3672 2.00000 60 -11.2635 2.00000 61 -11.0839 2.00000 62 -11.0673 2.00000 63 -10.8665 2.00000 64 -10.8646 2.00000 65 -10.8449 2.00000 66 -10.8035 2.00000 67 -10.6484 2.00000 68 -10.5884 2.00000 69 -10.5294 2.00000 70 -10.4073 2.00000 71 -10.3995 2.00000 72 -10.2809 2.00000 73 -10.1745 2.00000 74 -10.1311 2.00000 75 -10.0630 2.00000 76 -10.0089 2.00000 77 -9.9262 2.00000 78 -9.8571 2.00000 79 -9.6755 2.00000 80 -9.6146 2.00000 81 -9.5717 2.00000 82 -9.5130 2.00000 83 -9.4829 2.00000 84 -9.4268 2.00000 85 -9.3271 2.00000 86 -9.2469 2.00000 87 -9.0116 2.00000 88 -8.7827 2.00000 89 -8.4268 2.00000 90 -8.4000 2.00000 91 -8.3774 2.00000 92 -8.2340 2.00000 93 -8.1975 2.00000 94 -8.0916 2.00000 95 -8.0046 2.00000 96 -7.9797 2.00000 97 -7.9413 2.00000 98 -7.9352 2.00000 99 -7.8460 2.00000 100 -7.8326 2.00000 101 -7.7309 2.00000 102 -7.6801 2.00000 103 -7.6800 2.00000 104 -7.6114 2.00000 105 -7.5463 2.00000 106 -7.5042 2.00000 107 -7.4180 2.00000 108 -7.4122 2.00000 109 -7.3448 2.00000 110 -7.3209 2.00000 111 -7.2978 2.00000 112 -7.1590 2.00000 113 -7.1054 2.00000 114 -7.0853 2.00000 115 -7.0174 2.00000 116 -7.0158 2.00000 117 -6.9989 2.00000 118 -6.8844 2.00000 119 -6.8523 2.00000 120 -6.7330 2.00000 121 -6.6702 2.00000 122 -6.6441 2.00000 123 -6.4181 2.00000 124 -6.3994 2.00000 125 -6.3165 2.00000 126 -6.3059 2.00000 127 -5.6378 2.00000 128 -5.6123 2.00000 129 -5.4226 2.00000 130 -5.4126 2.00000 131 -5.3635 2.00000 132 -5.3248 2.00000 133 -5.1970 2.00000 134 -5.1885 2.00000 135 -5.0684 2.00000 136 -4.9587 2.00000 137 -4.8610 2.00000 138 -4.8218 2.00000 139 -4.6635 2.00000 140 -4.6428 2.00000 141 -4.5623 2.00000 142 -4.5363 2.00000 143 -4.3954 2.00000 144 -4.3831 2.00000 145 -4.3011 2.00000 146 -4.2822 2.00000 147 -4.2206 2.00000 148 -4.1857 2.00000 149 -4.0988 2.00000 150 -4.0077 2.00000 151 -3.9097 2.00000 152 -3.8630 2.00000 153 -3.6119 2.00000 154 -3.5388 2.00000 155 -2.6454 2.00000 156 -2.6080 2.00000 157 -2.4903 1.98794 158 -2.4855 1.98251 159 -2.4271 1.52980 160 -2.4237 1.46921 161 -2.1024 0.00000 162 -2.0410 0.00000 163 -1.0822 0.00000 164 -0.8303 0.00000 165 0.0596 0.00000 166 0.2193 0.00000 167 0.7982 0.00000 168 1.0140 0.00000 169 1.5058 0.00000 170 1.6067 0.00000 171 1.6881 0.00000 172 1.7673 0.00000 173 1.9619 0.00000 174 2.0717 0.00000 175 2.4356 0.00000 176 2.4820 0.00000 177 2.5650 0.00000 178 2.7368 0.00000 179 2.7834 0.00000 180 2.8493 0.00000 181 3.1761 0.00000 182 3.1990 0.00000 183 3.3211 0.00000 184 3.3314 0.00000 185 3.5326 0.00000 186 3.5777 0.00000 187 3.6253 0.00000 188 3.7082 0.00000 189 3.7391 0.00000 190 3.7624 0.00000 191 3.8394 0.00000 192 3.9347 0.00000 193 3.9969 0.00000 194 4.0353 0.00000 195 4.1511 0.00000 196 4.2611 0.00000 197 4.3948 0.00000 198 4.4545 0.00000 199 4.4565 0.00000 200 4.4876 0.00000 201 4.5379 0.00000 202 4.6099 0.00000 203 4.7103 0.00000 204 4.7383 0.00000 205 4.7737 0.00000 206 4.8272 0.00000 207 4.8930 0.00000 208 4.9355 0.00000 209 5.0533 0.00000 210 5.0643 0.00000 211 5.1616 0.00000 212 5.1728 0.00000 213 5.3487 0.00000 214 5.4134 0.00000 215 5.4296 0.00000 216 5.4905 0.00000 217 5.5070 0.00000 218 5.5979 0.00000 219 5.6197 0.00000 220 5.7405 0.00000 221 5.7581 0.00000 222 5.7868 0.00000 223 5.8449 0.00000 224 5.8742 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.672 0.000 0.002 -0.000 0.000 0.007 -0.001 9.672 30.900 0.000 0.012 -0.001 0.001 0.026 -0.003 0.000 0.000 6.951 0.001 -0.000 10.377 0.001 -0.001 0.002 0.012 0.001 6.951 0.000 0.001 10.377 0.001 -0.000 -0.001 -0.000 0.000 6.951 -0.001 0.001 10.375 0.000 0.001 10.377 0.001 -0.001 14.582 0.002 -0.001 0.007 0.026 0.001 10.377 0.001 0.002 14.581 0.001 -0.001 -0.003 -0.001 0.001 10.375 -0.001 0.001 14.579 -0.000 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.008 0.001 0.000 0.009 0.001 0.000 0.000 0.001 -0.000 0.010 0.000 -0.000 0.011 0.000 0.000 0.001 0.000 -0.001 0.010 0.000 -0.002 0.011 -0.001 -0.002 0.000 0.001 -0.001 0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.937 -0.048 -0.001 -0.063 0.004 -0.000 0.008 -0.001 0.007 0.009 -0.002 -0.004 0.013 -0.048 0.003 -0.000 0.003 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.106 0.003 0.004 -0.012 -0.000 -0.001 -0.006 -0.001 -0.003 -0.002 -0.012 -0.063 0.003 0.003 0.111 -0.003 -0.000 -0.012 0.000 -0.003 -0.004 -0.005 0.013 -0.012 0.004 -0.000 0.004 -0.003 0.121 -0.001 0.000 -0.013 -0.009 -0.003 0.010 -0.026 0.002 -0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.008 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.002 0.001 -0.001 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.002 0.001 0.000 -0.001 0.003 -0.000 0.007 -0.000 -0.006 -0.003 -0.009 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.009 -0.000 -0.001 -0.004 -0.003 0.000 0.000 0.000 0.006 0.014 0.003 0.005 0.014 -0.002 0.000 -0.003 -0.005 0.010 0.000 0.001 -0.001 0.003 0.003 0.020 -0.013 0.012 -0.004 0.000 -0.002 0.013 -0.026 0.000 -0.002 0.003 0.011 0.005 -0.013 0.048 -0.001 0.013 -0.000 -0.012 -0.012 0.002 0.001 0.001 -0.000 0.012 0.014 0.012 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289788 Edisp (eV): -4.96619 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77358.44186 77474.86707-83715.41394 -320.11945 1114.11415 412.97109 Hartree 82306.02343 82597.60727-76514.16381 -169.17227 514.39516 209.03520 E(xc) -1467.90360 -1469.53835 -1469.88253 -0.91588 3.37635 0.96628 Local ************************155961.55898 452.23192 -1470.30236 -564.98961 n-local -843.36143 -843.41559 -847.39947 0.05412 5.33235 1.21955 augment 207.80405 213.77866 213.94326 2.45072 -10.50030 -3.85655 Kinetic 6072.38929 6155.21167 6160.12135 35.13922 -155.46185 -55.52634 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75795 -6.91116 -6.09054 0.05285 0.17416 0.00075 ------------------------------------------------------------------------------------- Total -1.46895 -1.49707 -4.58805 -0.27877 1.12766 -0.17963 in kB -1.26800 -1.29228 -3.96042 -0.24064 0.97340 -0.15505 external pressure = -2.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.769E+00 -.233E+01 0.140E+03 -.619E+00 0.228E+01 -.142E+03 -.160E+00 0.338E-01 0.220E+01 0.879E-04 -.376E-03 0.250E-02 0.769E+00 -.233E+01 0.140E+03 -.619E+00 0.228E+01 -.142E+03 -.160E+00 0.338E-01 0.220E+01 -.568E-04 0.409E-03 0.259E-02 -.263E+01 0.215E+01 -.285E+03 0.203E+01 -.186E+01 0.283E+03 0.707E+00 -.240E+00 0.230E+01 0.284E-04 -.226E-04 0.175E-02 -.263E+01 0.215E+01 -.285E+03 0.203E+01 -.186E+01 0.283E+03 0.707E+00 -.240E+00 0.230E+01 0.270E-04 -.744E-05 0.176E-02 -.127E+01 -.125E+02 -.261E+03 0.705E+00 0.128E+02 0.259E+03 0.312E+00 -.639E+00 0.273E+01 -.749E-04 -.135E-03 0.699E-02 0.106E+02 0.183E+02 0.987E+03 -.109E+02 -.183E+02 -.991E+03 0.154E+00 -.337E-01 0.402E+01 -.120E-02 -.660E-03 0.797E-02 -.127E+01 -.125E+02 -.261E+03 0.705E+00 0.128E+02 0.259E+03 0.312E+00 -.639E+00 0.273E+01 -.277E-04 0.374E-04 0.723E-02 0.106E+02 0.183E+02 0.987E+03 -.109E+02 -.183E+02 -.991E+03 0.154E+00 -.337E-01 0.402E+01 -.572E-03 0.481E-04 0.264E-02 -.148E+03 0.134E+03 -.369E+03 0.176E+03 -.161E+03 0.377E+03 -.279E+02 0.274E+02 -.775E+01 -.885E-04 0.154E-04 0.707E-02 0.217E+03 -.167E+03 0.110E+04 -.249E+03 0.198E+03 -.112E+04 0.323E+02 -.311E+02 0.145E+02 -.618E-04 -.780E-03 0.174E-02 -.148E+03 0.134E+03 -.369E+03 0.176E+03 -.161E+03 0.377E+03 -.279E+02 0.274E+02 -.775E+01 -.765E-04 0.349E-04 0.686E-02 0.217E+03 -.167E+03 0.110E+04 -.249E+03 0.198E+03 -.112E+04 0.323E+02 -.311E+02 0.145E+02 -.399E-02 0.470E-02 0.182E-02 0.246E+01 -.149E+03 -.658E+03 -.258E+01 0.175E+03 0.686E+03 0.138E+00 -.262E+02 -.283E+02 -.827E-04 -.196E-03 0.685E-02 -.845E+01 0.209E+03 0.126E+04 0.104E+02 -.244E+03 -.130E+04 -.198E+01 0.348E+02 0.380E+02 0.329E-04 -.502E-02 -.287E-02 0.246E+01 -.149E+03 -.658E+03 -.258E+01 0.175E+03 0.686E+03 0.138E+00 -.262E+02 -.283E+02 -.641E-04 -.527E-04 0.689E-02 -.845E+01 0.209E+03 0.126E+04 0.104E+02 -.244E+03 -.130E+04 -.198E+01 0.348E+02 0.380E+02 -.148E-03 0.816E-03 -.132E-03 -.619E+02 -.113E+03 0.249E+03 0.721E+02 0.131E+03 -.290E+03 -.103E+02 -.186E+02 0.415E+02 -.662E-04 -.313E-03 0.759E-02 0.646E+02 0.112E+03 0.552E+03 -.724E+02 -.127E+03 -.519E+03 0.771E+01 0.152E+02 -.325E+02 -.135E-02 -.304E-02 0.114E-01 -.619E+02 -.113E+03 0.249E+03 0.721E+02 0.131E+03 -.290E+03 -.103E+02 -.186E+02 0.415E+02 0.422E-04 0.306E-03 0.784E-02 0.646E+02 0.112E+03 0.552E+03 -.724E+02 -.127E+03 -.519E+03 0.771E+01 0.152E+02 -.325E+02 -.297E-04 0.746E-03 0.554E-02 0.206E+03 0.977E+02 -.238E+03 -.243E+03 -.118E+03 0.236E+03 0.373E+02 0.203E+02 0.202E+01 -.481E-04 0.163E-04 0.701E-02 -.269E+03 -.100E+03 0.995E+03 0.309E+03 0.119E+03 -.997E+03 -.399E+02 -.184E+02 0.192E+01 0.402E-02 0.304E-02 0.451E-02 0.206E+03 0.977E+02 -.238E+03 -.243E+03 -.118E+03 0.236E+03 0.373E+02 0.203E+02 0.202E+01 0.255E-04 0.670E-04 0.739E-02 -.269E+03 -.100E+03 0.995E+03 0.309E+03 0.119E+03 -.997E+03 -.399E+02 -.184E+02 0.192E+01 -.797E-04 -.267E-03 0.287E-02 -.212E+02 -.321E+02 0.211E+03 0.741E+01 0.368E+02 -.246E+03 0.140E+02 -.511E+01 0.349E+02 -.314E-03 -.351E-03 0.797E-02 0.290E+02 0.397E+02 0.604E+03 -.203E+02 -.472E+02 -.574E+03 -.904E+01 0.757E+01 -.309E+02 0.782E-03 -.217E-02 0.682E-02 -.212E+02 -.321E+02 0.211E+03 0.741E+01 0.368E+02 -.246E+03 0.140E+02 -.511E+01 0.349E+02 -.222E-04 0.557E-03 0.757E-02 0.290E+02 0.397E+02 0.604E+03 -.203E+02 -.472E+02 -.574E+03 -.904E+01 0.757E+01 -.309E+02 -.133E-02 0.216E-02 0.743E-02 -.363E+02 0.433E+02 0.266E+02 0.717E+02 -.593E+02 -.335E+02 -.355E+02 0.157E+02 0.682E+01 0.107E-03 0.369E-03 0.768E-02 0.332E+02 -.563E+02 0.772E+03 -.611E+02 0.668E+02 -.762E+03 0.283E+02 -.105E+02 -.107E+02 0.785E-03 0.362E-02 0.638E-02 -.363E+02 0.433E+02 0.266E+02 0.717E+02 -.593E+02 -.335E+02 -.355E+02 0.157E+02 0.682E+01 0.313E-03 -.355E-03 0.778E-02 0.333E+02 -.563E+02 0.772E+03 -.611E+02 0.668E+02 -.762E+03 0.283E+02 -.105E+02 -.107E+02 -.698E-03 -.217E-02 0.621E-02 0.523E+02 -.686E+01 0.263E+03 -.727E+02 0.354E+02 -.266E+03 0.201E+02 -.287E+02 0.262E+01 -.121E-03 -.424E-03 0.712E-02 -.529E+02 0.783E+01 0.544E+03 0.638E+02 -.389E+02 -.540E+03 -.111E+02 0.312E+02 -.357E+01 0.854E-03 -.451E-03 0.894E-02 0.523E+02 -.686E+01 0.263E+03 -.727E+02 0.354E+02 -.266E+03 0.201E+02 -.287E+02 0.262E+01 -.243E-03 0.365E-03 0.931E-02 -.529E+02 0.783E+01 0.544E+03 0.638E+02 -.389E+02 -.540E+03 -.111E+02 0.312E+02 -.357E+01 -.430E-03 0.130E-03 0.666E-02 -.122E+02 0.815E+01 -.791E+03 0.510E+01 -.104E+02 0.822E+03 0.729E+01 0.217E+01 -.316E+02 0.314E-03 -.599E-04 0.614E-02 -.280E+02 0.452E+01 -.971E+03 0.158E+02 -.273E+00 0.935E+03 0.122E+02 -.413E+01 0.363E+02 0.927E-03 -.193E-03 0.553E-02 -.122E+02 0.815E+01 -.791E+03 0.510E+01 -.104E+02 0.822E+03 0.729E+01 0.217E+01 -.316E+02 0.321E-03 0.652E-05 0.613E-02 -.280E+02 0.452E+01 -.971E+03 0.158E+02 -.273E+00 0.935E+03 0.122E+02 -.413E+01 0.363E+02 0.928E-03 -.185E-03 0.556E-02 -.500E+01 0.139E+01 -.742E+03 0.315E+02 -.169E+02 0.742E+03 -.268E+02 0.157E+02 0.569E-01 -.373E-03 0.757E-04 0.634E-02 -.822E-01 0.556E+00 -.103E+04 0.343E+02 0.101E+02 0.103E+04 -.342E+02 -.107E+02 -.333E+01 -.582E-03 0.282E-04 0.473E-02 -.500E+01 0.139E+01 -.742E+03 0.315E+02 -.169E+02 0.742E+03 -.268E+02 0.157E+02 0.569E-01 -.362E-03 0.830E-05 0.637E-02 -.822E-01 0.556E+00 -.103E+04 0.343E+02 0.101E+02 0.103E+04 -.342E+02 -.107E+02 -.333E+01 -.580E-03 0.214E-04 0.470E-02 -.147E+01 -.216E+02 -.106E+04 0.229E+01 0.199E+02 0.102E+04 -.845E+00 0.171E+01 0.390E+02 -.378E-03 0.493E-03 0.318E-02 -.842E+01 0.167E+02 -.543E+03 0.994E+01 -.181E+02 0.574E+03 -.150E+01 0.114E+01 -.304E+02 0.965E-04 -.103E-03 0.651E-02 -.147E+01 -.216E+02 -.106E+04 0.229E+01 0.199E+02 0.102E+04 -.845E+00 0.171E+01 0.390E+02 -.378E-03 0.479E-03 0.319E-02 -.842E+01 0.167E+02 -.543E+03 0.994E+01 -.181E+02 0.574E+03 -.150E+01 0.114E+01 -.304E+02 0.112E-03 -.148E-03 0.636E-02 0.135E+01 -.328E+02 -.494E+02 -.326E+01 0.376E+02 0.563E+02 0.191E+01 -.461E+01 -.665E+01 -.161E-04 -.362E-04 0.126E-02 0.181E+01 0.291E+02 0.185E+03 -.777E-01 -.333E+02 -.192E+03 -.176E+01 0.402E+01 0.635E+01 0.170E-03 -.402E-03 0.840E-03 0.135E+01 -.328E+02 -.494E+02 -.326E+01 0.376E+02 0.563E+02 0.191E+01 -.461E+01 -.665E+01 0.411E-05 0.320E-04 0.120E-02 0.181E+01 0.291E+02 0.185E+03 -.777E-01 -.333E+02 -.192E+03 -.176E+01 0.402E+01 0.635E+01 -.531E-03 0.640E-03 0.131E-02 -.486E+02 0.232E+02 0.160E+02 0.543E+02 -.276E+02 -.148E+02 -.599E+01 0.473E+01 -.124E+01 -.316E-04 -.726E-04 0.129E-02 0.433E+02 -.200E+02 0.125E+03 -.488E+02 0.247E+02 -.127E+03 0.549E+01 -.462E+01 0.172E+01 0.123E-03 -.525E-03 0.136E-02 -.486E+02 0.232E+02 0.160E+02 0.543E+02 -.276E+02 -.148E+02 -.599E+01 0.473E+01 -.124E+01 0.204E-04 0.841E-04 0.126E-02 0.433E+02 -.200E+02 0.125E+03 -.488E+02 0.247E+02 -.127E+03 0.549E+01 -.462E+01 0.172E+01 -.162E-03 0.341E-03 0.969E-03 0.455E+02 0.257E+02 0.277E+02 -.517E+02 -.292E+02 -.291E+02 0.659E+01 0.369E+01 0.137E+01 -.912E-05 0.661E-04 0.127E-02 -.394E+02 -.306E+02 0.124E+03 0.458E+02 0.347E+02 -.124E+03 -.635E+01 -.405E+01 -.961E-01 0.232E-03 0.432E-03 0.896E-03 0.455E+02 0.257E+02 0.277E+02 -.517E+02 -.292E+02 -.291E+02 0.659E+01 0.369E+01 0.137E+01 0.222E-04 -.687E-04 0.127E-02 -.394E+02 -.306E+02 0.124E+03 0.458E+02 0.347E+02 -.124E+03 -.635E+01 -.405E+01 -.961E-01 -.287E-03 -.405E-03 0.125E-02 0.200E+02 -.427E+02 -.395E+02 -.217E+02 0.498E+02 0.433E+02 0.165E+01 -.703E+01 -.374E+01 -.249E-05 0.365E-04 0.119E-02 -.164E+02 0.317E+02 0.186E+03 0.176E+02 -.380E+02 -.191E+03 -.122E+01 0.622E+01 0.467E+01 0.241E-03 0.114E-02 0.980E-03 0.200E+02 -.427E+02 -.395E+02 -.217E+02 0.498E+02 0.433E+02 0.165E+01 -.703E+01 -.374E+01 0.214E-04 -.352E-04 0.126E-02 -.164E+02 0.317E+02 0.186E+03 0.176E+02 -.380E+02 -.191E+03 -.122E+01 0.622E+01 0.467E+01 -.161E-03 -.335E-03 0.766E-03 -.309E+02 0.222E+02 -.211E+02 0.362E+02 -.243E+02 0.269E+02 -.527E+01 0.209E+01 -.605E+01 -.433E-04 -.153E-04 0.118E-02 0.153E+02 -.208E+02 0.164E+03 -.194E+02 0.227E+02 -.170E+03 0.409E+01 -.193E+01 0.633E+01 0.487E-03 -.342E-04 0.170E-02 -.309E+02 0.222E+02 -.211E+02 0.362E+02 -.243E+02 0.269E+02 -.527E+01 0.209E+01 -.605E+01 -.248E-04 0.353E-04 0.141E-02 0.153E+02 -.208E+02 0.164E+03 -.194E+02 0.227E+02 -.170E+03 0.409E+01 -.193E+01 0.633E+01 -.750E-04 -.798E-05 0.925E-03 0.125E+02 0.476E+02 0.986E+02 -.134E+02 -.530E+02 -.104E+03 0.943E+00 0.545E+01 0.507E+01 -.154E-04 -.849E-05 0.110E-02 -.194E+02 -.575E+02 0.425E+02 0.211E+02 0.641E+02 -.381E+02 -.165E+01 -.663E+01 -.468E+01 0.795E-04 0.743E-04 0.144E-02 0.125E+02 0.476E+02 0.986E+02 -.134E+02 -.530E+02 -.104E+03 0.943E+00 0.545E+01 0.507E+01 -.686E-04 -.219E-05 0.171E-02 -.194E+02 -.575E+02 0.425E+02 0.211E+02 0.641E+02 -.381E+02 -.165E+01 -.663E+01 -.468E+01 -.263E-04 -.201E-04 0.121E-02 0.249E+02 -.277E+02 -.592E+02 -.275E+02 0.320E+02 0.541E+02 0.264E+01 -.429E+01 0.520E+01 0.174E-04 -.469E-05 0.106E-02 0.295E+02 0.524E+02 -.232E+03 -.328E+02 -.571E+02 0.238E+03 0.324E+01 0.489E+01 -.540E+01 0.183E-03 0.995E-04 0.361E-03 0.249E+02 -.277E+02 -.592E+02 -.275E+02 0.320E+02 0.541E+02 0.264E+01 -.429E+01 0.520E+01 0.181E-04 0.971E-05 0.105E-02 0.295E+02 0.524E+02 -.232E+03 -.328E+02 -.571E+02 0.238E+03 0.324E+01 0.489E+01 -.540E+01 0.183E-03 0.993E-04 0.364E-03 -.411E+02 0.199E+02 -.939E+02 0.462E+02 -.226E+02 0.911E+02 -.519E+01 0.289E+01 0.288E+01 0.101E-04 -.246E-04 0.106E-02 -.712E+02 -.361E+02 -.203E+03 0.776E+02 0.394E+02 0.206E+03 -.644E+01 -.341E+01 -.290E+01 -.120E-03 -.121E-03 0.543E-03 -.411E+02 0.199E+02 -.939E+02 0.462E+02 -.226E+02 0.911E+02 -.519E+01 0.289E+01 0.288E+01 0.128E-04 -.898E-05 0.106E-02 -.712E+02 -.361E+02 -.203E+03 0.776E+02 0.394E+02 0.206E+03 -.644E+01 -.341E+01 -.290E+01 -.119E-03 -.119E-03 0.546E-03 0.439E+02 0.107E+02 -.780E+02 -.499E+02 -.132E+02 0.738E+02 0.577E+01 0.241E+01 0.408E+01 -.396E-06 0.200E-04 0.108E-02 0.703E+02 -.309E+02 -.211E+03 -.766E+02 0.336E+02 0.214E+03 0.649E+01 -.288E+01 -.361E+01 0.598E-05 -.152E-04 0.505E-03 0.439E+02 0.107E+02 -.780E+02 -.499E+02 -.132E+02 0.738E+02 0.577E+01 0.241E+01 0.408E+01 0.161E-05 0.361E-05 0.109E-02 0.703E+02 -.309E+02 -.211E+03 -.766E+02 0.336E+02 0.214E+03 0.649E+01 -.288E+01 -.361E+01 0.643E-05 -.165E-04 0.502E-03 0.146E+02 -.586E+02 -.157E+03 -.162E+02 0.658E+02 0.160E+03 0.158E+01 -.731E+01 -.298E+01 -.167E-04 0.561E-05 0.994E-03 0.123E+02 0.510E+02 -.131E+03 -.140E+02 -.573E+02 0.127E+03 0.168E+01 0.628E+01 0.374E+01 -.151E-04 0.381E-04 0.858E-03 0.146E+02 -.586E+02 -.157E+03 -.162E+02 0.658E+02 0.160E+03 0.158E+01 -.731E+01 -.298E+01 -.154E-04 -.503E-06 0.100E-02 0.123E+02 0.510E+02 -.131E+03 -.140E+02 -.573E+02 0.127E+03 0.168E+01 0.628E+01 0.374E+01 -.143E-04 0.399E-04 0.852E-03 0.691E+02 -.103E+02 -.226E+03 -.757E+02 0.111E+02 0.231E+03 0.663E+01 -.873E+00 -.447E+01 0.806E-04 0.565E-04 0.667E-04 0.401E+02 0.693E+01 -.289E+02 -.468E+02 -.790E+01 0.245E+02 0.655E+01 0.913E+00 0.430E+01 0.281E-04 0.972E-06 0.113E-02 0.691E+02 -.103E+02 -.226E+03 -.757E+02 0.111E+02 0.231E+03 0.663E+01 -.873E+00 -.447E+01 0.811E-04 0.555E-04 0.669E-04 0.401E+02 0.693E+01 -.289E+02 -.468E+02 -.790E+01 0.245E+02 0.655E+01 0.913E+00 0.430E+01 0.333E-04 -.712E-05 0.110E-02 -.676E+02 -.648E+01 -.230E+03 0.741E+02 0.692E+01 0.235E+03 -.653E+01 -.440E+00 -.486E+01 -.139E-03 -.132E-06 0.573E-04 -.383E+02 0.439E+01 -.288E+02 0.447E+02 -.481E+01 0.240E+02 -.623E+01 0.398E+00 0.460E+01 -.123E-04 -.626E-05 0.110E-02 -.676E+02 -.648E+01 -.230E+03 0.741E+02 0.692E+01 0.235E+03 -.653E+01 -.440E+00 -.486E+01 -.139E-03 0.952E-06 0.571E-04 -.383E+02 0.439E+01 -.288E+02 0.447E+02 -.481E+01 0.240E+02 -.623E+01 0.398E+00 0.460E+01 -.129E-04 0.381E-05 0.114E-02 ----------------------------------------------------------------------------------------------- 0.598E+02 -.289E+02 -.107E+03 0.362E-12 0.178E-12 0.308E-11 -.598E+02 0.289E+02 0.107E+03 -.402E-02 0.210E-02 0.317E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00325 -0.00167 15.17238 -0.004598 -0.019982 0.517594 3.60199 4.94862 15.17238 -0.004598 -0.019982 0.517594 6.75936 8.93298 21.13498 0.102179 0.058987 0.357078 3.15412 3.98268 21.13498 0.102179 0.058987 0.357078 3.22186 8.13690 18.24769 -0.255742 -0.344648 0.472171 3.98171 1.77496 12.35067 -0.102355 0.002707 -0.064016 6.82710 3.18661 18.24769 -0.255742 -0.344648 0.472171 0.37648 6.72525 12.35067 -0.102355 0.002707 -0.064016 0.67905 2.17458 18.59662 -0.019136 0.164629 0.132563 6.54053 7.74315 12.06597 0.146486 -0.218477 0.239014 4.28429 7.12487 18.59662 -0.019136 0.164629 0.132563 2.93529 2.79285 12.06597 0.146486 -0.218477 0.239014 3.17987 9.15620 19.36149 0.023680 0.142798 0.123947 4.03524 0.76019 11.28808 -0.049225 0.245035 0.450339 6.78510 4.20591 19.36149 0.023680 0.142798 0.123947 0.43001 5.71049 11.28808 -0.049225 0.245035 0.450339 3.54529 8.77367 16.95844 -0.046464 -0.023669 0.177004 3.68578 1.12424 13.72186 -0.062301 0.053437 -0.183303 7.15053 3.82337 16.95844 -0.046464 -0.023669 0.177004 0.08055 6.07453 13.72186 -0.062301 0.053437 -0.183303 1.89249 7.45304 18.18407 0.262156 0.211213 0.151720 5.30598 2.45918 12.50084 0.114005 0.047405 0.147509 5.49773 2.50274 18.18407 0.262156 0.211213 0.151720 1.70075 7.40948 12.50084 0.114005 0.047405 0.147509 1.57427 0.70562 16.40062 0.228882 -0.434639 -0.207975 5.61487 9.18170 14.21038 -0.350287 0.065605 -0.102370 5.17951 5.65592 16.40062 0.228882 -0.434639 -0.207975 2.00963 4.23140 14.21038 -0.350287 0.065605 -0.102370 2.39281 4.98179 17.01001 -0.104929 -0.335801 -0.036997 4.85224 4.87323 13.67658 0.463945 0.017258 -0.230155 5.99805 0.03149 17.01001 -0.104929 -0.335801 -0.036997 1.24701 9.82353 13.67658 0.463945 0.017258 -0.230155 0.37373 7.91513 15.81038 -0.246809 -0.102452 -0.111607 6.77074 1.95650 14.82362 -0.210659 0.131544 0.156042 3.97896 2.96484 15.81038 -0.246809 -0.102452 -0.111607 3.16551 6.90679 14.82362 -0.210659 0.131544 0.156042 1.06856 0.33223 20.54893 0.194309 -0.052062 -0.395094 1.06897 7.60918 22.04205 0.055799 0.116735 -0.041642 4.67380 5.28252 20.54893 0.194309 -0.052062 -0.395094 4.67420 2.65888 22.04205 0.055799 0.116735 -0.041642 1.75061 5.25490 20.55740 -0.262583 0.178128 0.115980 1.78074 2.61318 22.05867 0.001823 0.002974 0.100893 5.35585 0.30460 20.55740 -0.262583 0.178128 0.115980 5.38598 7.56347 22.05867 0.001823 0.002974 0.100893 3.18474 5.11941 22.98379 -0.018203 0.047351 0.084887 3.18511 2.80502 19.57581 0.012602 -0.206444 -0.199880 6.78998 0.16911 22.98379 -0.018203 0.047351 0.084887 6.79035 7.75531 19.57581 0.012602 -0.206444 -0.199880 1.36926 1.22820 17.19406 -0.028408 0.112106 0.194984 5.83945 8.67358 13.38826 -0.000801 -0.193947 -0.169120 4.97450 6.17850 17.19406 -0.028408 0.112106 0.194984 2.23422 3.72329 13.38826 -0.000801 -0.193947 -0.169120 2.33835 0.10533 16.59497 -0.326326 0.323719 -0.149938 4.87738 9.80973 13.96215 0.016166 0.020738 0.028004 5.94358 5.05563 16.59497 -0.326326 0.323719 -0.149938 1.27214 4.85943 13.96215 0.016166 0.020738 0.028004 1.52484 4.52564 16.84893 0.392904 0.182870 -0.025117 5.70054 5.39473 13.68469 0.040269 0.031135 -0.028871 5.13007 9.47594 16.84893 0.392904 0.182870 -0.025117 2.09531 0.44443 13.68469 0.040269 0.031135 -0.028871 2.17313 5.82410 17.45534 -0.067225 0.098146 -0.047410 5.01797 4.09076 13.09915 -0.025156 -0.091819 -0.137568 5.77837 0.87380 17.45534 -0.067225 0.098146 -0.047410 1.41274 9.04105 13.09915 -0.025156 -0.091819 -0.137568 0.99797 7.65129 16.50909 0.052163 -0.041027 -0.176227 6.24367 2.22454 14.02850 -0.013645 -0.037039 -0.255817 4.60321 2.70100 16.50909 0.052163 -0.041027 -0.176227 2.63843 7.17484 14.02850 -0.013645 -0.037039 -0.255817 0.27108 7.17444 15.14622 0.076099 0.103427 -0.032500 6.95088 2.74550 15.36863 0.076292 -0.096213 -0.228356 3.87631 2.22415 15.14622 0.076099 0.103427 -0.032500 3.34564 7.69580 15.36863 0.076292 -0.096213 -0.228356 0.70685 0.92632 19.81758 0.098370 0.063052 0.042805 0.69122 7.01100 22.72749 -0.011715 0.178138 0.062069 4.31209 5.87661 19.81758 0.098370 0.063052 0.042805 4.29646 2.06071 22.72749 -0.011715 0.178138 0.062069 1.86972 9.78592 20.09127 -0.132279 0.136874 0.082379 1.87387 8.02815 22.43207 -0.098412 -0.128439 0.016065 5.47495 4.83562 20.09127 -0.132279 0.136874 0.082379 5.47910 3.07786 22.43207 -0.098412 -0.128439 0.016065 0.96776 4.94508 20.02027 -0.160152 -0.065246 -0.148616 0.96839 2.95477 22.49409 0.189976 -0.147221 -0.164602 4.57300 -0.00521 20.02027 -0.160152 -0.065246 -0.148616 4.57363 7.90506 22.49409 0.189976 -0.147221 -0.164602 1.54374 6.14287 20.92299 0.045656 -0.096093 -0.191129 1.53102 1.78068 21.56425 -0.034809 0.041853 -0.059355 5.14898 1.19258 20.92299 0.045656 -0.096093 -0.191129 5.13625 6.73097 21.56425 -0.034809 0.041853 -0.059355 2.38755 5.22521 23.54603 0.020545 -0.070758 0.020751 2.37016 2.69323 19.02870 -0.164238 -0.047991 -0.121618 5.99278 0.27492 23.54603 0.020545 -0.070758 0.020751 5.97540 7.64353 19.02870 -0.164238 -0.047991 -0.121618 0.35012 0.21966 23.58585 -0.000318 -0.019425 -0.008106 0.36977 7.70757 18.97861 0.182468 -0.004472 -0.156411 3.95536 5.16996 23.58585 -0.000318 -0.019425 -0.008106 3.97501 2.75728 18.97861 0.182468 -0.004472 -0.156411 ----------------------------------------------------------------------------------- total drift: 0.000390 0.002357 -0.001299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8909906502 eV energy without entropy= -500.8246867050 energy(sigma->0) = -500.85783868 d Force = 0.8259883E-01[ 0.137E-02, 0.164E+00] d Energy = 0.8243461E-01 0.164E-03 d Force =-0.3262591E+02[-0.321E+02,-0.331E+02] d Ewald =-0.3262651E+02 0.605E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7245220E-01 (-0.1268760E+01) number of electron 319.9999987 magnetization augmentation part 24.3424080 magnetization free energy = -0.495997242180E+03 energy without entropy= -0.495939217754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4471343E+00 (-0.4249977E-01) number of electron 319.9999986 magnetization augmentation part 23.8857197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1313 0.1313 free energy = -0.496444376519E+03 energy without entropy= -0.496395270192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4330402E+00 (-0.1910777E-01) number of electron 319.9999987 magnetization augmentation part 24.2869704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5307 0.9381 0.1233 free energy = -0.496011336285E+03 energy without entropy= -0.495945046647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2937025E-02 (-0.3459294E-02) number of electron 319.9999987 magnetization augmentation part 24.2827999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5613 1.0542 0.1230 0.5066 free energy = -0.496014273309E+03 energy without entropy= -0.495948518988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.2052101E-01 (-0.1324889E-01) number of electron 319.9999987 magnetization augmentation part 24.2767859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5270 1.2197 0.6921 0.1229 0.0731 free energy = -0.496034794316E+03 energy without entropy= -0.495981145884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1970383E-01 (-0.6220461E-02) number of electron 319.9999987 magnetization augmentation part 24.3206057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6505 1.7977 0.9086 0.3582 0.1223 0.0656 free energy = -0.496015090488E+03 energy without entropy= -0.495953456560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2133487E-02 (-0.1316919E-02) number of electron 319.9999987 magnetization augmentation part 24.2848056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7397 2.2747 0.9464 0.6955 0.3343 0.1223 0.0653 free energy = -0.496012957001E+03 energy without entropy= -0.495946833878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7731775E-05 (-0.2534775E-03) number of electron 319.9999987 magnetization augmentation part 24.2824580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 2.3898 0.9348 0.9348 0.5315 0.3286 0.1223 0.0653 free energy = -0.496012949269E+03 energy without entropy= -0.495946874934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8294517E-04 (-0.4410032E-04) number of electron 319.9999987 magnetization augmentation part 24.2932288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 2.4425 1.1822 1.1822 0.7827 0.4895 0.3322 0.1223 0.0653 free energy = -0.496012866324E+03 energy without entropy= -0.495947513258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2335952E-04 (-0.1070667E-04) number of electron 319.9999987 magnetization augmentation part 24.2831004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 2.4858 1.2942 1.2942 0.7558 0.5523 0.5523 0.3325 0.1223 0.0653 free energy = -0.496012889684E+03 energy without entropy= -0.495946575121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1763317E-05 (-0.2467550E-05) number of electron 319.9999987 magnetization augmentation part 24.2831004 magnetization free energy = -0.496012891447E+03 energy without entropy= -0.495947877959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1308 2 -41.1308 3 -44.5766 4 -44.5766 5 -99.4248 6 -96.4078 7 -99.4248 8 -96.4080 9 -79.1388 10 -76.2955 11 -79.1388 12 -76.2955 13 -79.1717 14 -76.1589 15 -79.1717 16 -76.1592 17 -78.8801 18 -76.3700 19 -78.8801 20 -76.3699 21 -79.0401 22 -76.4056 23 -79.0401 24 -76.4061 25 -78.0377 26 -76.9348 27 -78.0377 28 -76.9347 29 -78.0737 30 -76.7793 31 -78.0737 32 -76.7794 33 -77.5954 34 -77.4419 35 -77.5954 36 -77.4420 37 -80.4532 38 -81.8975 39 -80.4532 40 -81.8975 41 -80.3460 42 -81.0074 43 -80.3460 44 -81.0074 45 -81.7177 46 -80.0068 47 -81.7177 48 -80.0068 49 -41.9322 50 -40.1609 51 -41.9322 52 -40.1609 53 -41.7472 54 -40.2346 55 -41.7472 56 -40.2346 57 -41.6476 58 -40.0880 59 -41.6476 60 -40.0881 61 -41.9260 62 -40.2231 63 -41.9260 64 -40.2232 65 -41.6884 66 -40.5780 67 -41.6883 68 -40.5781 69 -40.7061 70 -41.4286 71 -40.7060 72 -41.4287 73 -43.4887 74 -45.3566 75 -43.4887 76 -45.3566 77 -43.2350 78 -45.3485 79 -43.2350 80 -45.3485 81 -43.3221 82 -44.8727 83 -43.3221 84 -44.8727 85 -44.1433 86 -44.0630 87 -44.1433 88 -44.0630 89 -45.3465 90 -43.3322 91 -45.3465 92 -43.3322 93 -45.3801 94 -43.1905 95 -45.3801 96 -43.1904 E-fermi : -2.3924 XC(G=0): -4.4308 alpha+bet : -3.1374 Fermi energy: -2.3924274150 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7663 2.00000 2 -27.7545 2.00000 3 -26.4841 2.00000 4 -26.4434 2.00000 5 -26.3112 2.00000 6 -26.2773 2.00000 7 -25.5908 2.00000 8 -25.5889 2.00000 9 -25.0697 2.00000 10 -25.0216 2.00000 11 -24.9024 2.00000 12 -24.8834 2.00000 13 -24.8413 2.00000 14 -24.8302 2.00000 15 -24.6257 2.00000 16 -24.6066 2.00000 17 -23.7036 2.00000 18 -23.6596 2.00000 19 -23.6457 2.00000 20 -23.6159 2.00000 21 -23.5269 2.00000 22 -23.4884 2.00000 23 -22.8020 2.00000 24 -22.7354 2.00000 25 -22.7043 2.00000 26 -22.6875 2.00000 27 -22.2468 2.00000 28 -22.2443 2.00000 29 -22.0678 2.00000 30 -22.0620 2.00000 31 -21.6657 2.00000 32 -21.5859 2.00000 33 -21.4794 2.00000 34 -21.4424 2.00000 35 -20.7261 2.00000 36 -20.7078 2.00000 37 -20.6746 2.00000 38 -20.6445 2.00000 39 -20.5417 2.00000 40 -20.4549 2.00000 41 -14.3473 2.00000 42 -14.3129 2.00000 43 -14.1661 2.00000 44 -14.1479 2.00000 45 -14.0625 2.00000 46 -13.8068 2.00000 47 -13.5143 2.00000 48 -13.4907 2.00000 49 -13.0772 2.00000 50 -13.0678 2.00000 51 -12.9655 2.00000 52 -12.8202 2.00000 53 -12.6504 2.00000 54 -12.4562 2.00000 55 -11.7883 2.00000 56 -11.5986 2.00000 57 -11.4883 2.00000 58 -11.3694 2.00000 59 -11.2281 2.00000 60 -11.1789 2.00000 61 -11.0371 2.00000 62 -11.0348 2.00000 63 -10.9753 2.00000 64 -10.9579 2.00000 65 -10.8850 2.00000 66 -10.8481 2.00000 67 -10.7129 2.00000 68 -10.6043 2.00000 69 -10.5029 2.00000 70 -10.3589 2.00000 71 -10.3567 2.00000 72 -10.2259 2.00000 73 -10.1750 2.00000 74 -10.1344 2.00000 75 -10.0640 2.00000 76 -10.0204 2.00000 77 -10.0071 2.00000 78 -9.7740 2.00000 79 -9.7509 2.00000 80 -9.7261 2.00000 81 -9.5955 2.00000 82 -9.5651 2.00000 83 -9.4664 2.00000 84 -9.4214 2.00000 85 -9.4014 2.00000 86 -9.0916 2.00000 87 -8.8949 2.00000 88 -8.8437 2.00000 89 -8.4331 2.00000 90 -8.3738 2.00000 91 -8.3643 2.00000 92 -8.2464 2.00000 93 -8.1694 2.00000 94 -8.1071 2.00000 95 -8.0706 2.00000 96 -8.0690 2.00000 97 -8.0058 2.00000 98 -7.9131 2.00000 99 -7.8398 2.00000 100 -7.8018 2.00000 101 -7.6835 2.00000 102 -7.6353 2.00000 103 -7.5722 2.00000 104 -7.5583 2.00000 105 -7.4746 2.00000 106 -7.4687 2.00000 107 -7.4492 2.00000 108 -7.4086 2.00000 109 -7.4040 2.00000 110 -7.3044 2.00000 111 -7.2806 2.00000 112 -7.1850 2.00000 113 -7.1481 2.00000 114 -7.1346 2.00000 115 -7.0627 2.00000 116 -7.0212 2.00000 117 -6.9783 2.00000 118 -6.8981 2.00000 119 -6.8640 2.00000 120 -6.6890 2.00000 121 -6.6608 2.00000 122 -6.6479 2.00000 123 -6.5138 2.00000 124 -6.4045 2.00000 125 -6.2622 2.00000 126 -6.2378 2.00000 127 -5.5637 2.00000 128 -5.5531 2.00000 129 -5.4090 2.00000 130 -5.3928 2.00000 131 -5.3570 2.00000 132 -5.3368 2.00000 133 -5.2421 2.00000 134 -5.2152 2.00000 135 -5.0209 2.00000 136 -4.9756 2.00000 137 -4.9065 2.00000 138 -4.7354 2.00000 139 -4.6955 2.00000 140 -4.6343 2.00000 141 -4.5875 2.00000 142 -4.5097 2.00000 143 -4.3844 2.00000 144 -4.3571 2.00000 145 -4.2602 2.00000 146 -4.2159 2.00000 147 -4.1829 2.00000 148 -4.1448 2.00000 149 -4.1295 2.00000 150 -4.1182 2.00000 151 -3.9921 2.00000 152 -3.9011 2.00000 153 -3.5873 2.00000 154 -3.5855 2.00000 155 -2.7809 2.00000 156 -2.6393 2.00000 157 -2.5881 2.00000 158 -2.5084 1.99897 159 -2.4742 1.97931 160 -2.4147 1.47114 161 -2.4051 1.28053 162 -1.4943 0.00000 163 -1.2913 0.00000 164 -0.3266 0.00000 165 0.0378 0.00000 166 0.6824 0.00000 167 0.7109 0.00000 168 0.7964 0.00000 169 1.2816 0.00000 170 1.3605 0.00000 171 1.4890 0.00000 172 1.8058 0.00000 173 1.8641 0.00000 174 2.2290 0.00000 175 2.2782 0.00000 176 2.3657 0.00000 177 2.5336 0.00000 178 2.5936 0.00000 179 2.9567 0.00000 180 3.0205 0.00000 181 3.0997 0.00000 182 3.1860 0.00000 183 3.1979 0.00000 184 3.3238 0.00000 185 3.5397 0.00000 186 3.5432 0.00000 187 3.6548 0.00000 188 3.6744 0.00000 189 3.7521 0.00000 190 3.8426 0.00000 191 3.9148 0.00000 192 3.9482 0.00000 193 3.9558 0.00000 194 4.0741 0.00000 195 4.1819 0.00000 196 4.2299 0.00000 197 4.2623 0.00000 198 4.2882 0.00000 199 4.3644 0.00000 200 4.4828 0.00000 201 4.5143 0.00000 202 4.5762 0.00000 203 4.7480 0.00000 204 4.7741 0.00000 205 4.9146 0.00000 206 4.9926 0.00000 207 5.0683 0.00000 208 5.1360 0.00000 209 5.1547 0.00000 210 5.1677 0.00000 211 5.2501 0.00000 212 5.2678 0.00000 213 5.3260 0.00000 214 5.4054 0.00000 215 5.4258 0.00000 216 5.5227 0.00000 217 5.5881 0.00000 218 5.6466 0.00000 219 5.6750 0.00000 220 5.7265 0.00000 221 5.7665 0.00000 222 5.8113 0.00000 223 5.8332 0.00000 224 5.8911 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7615 2.00000 2 -27.7556 2.00000 3 -26.4737 2.00000 4 -26.4534 2.00000 5 -26.3024 2.00000 6 -26.2854 2.00000 7 -25.5917 2.00000 8 -25.5907 2.00000 9 -25.0362 2.00000 10 -25.0045 2.00000 11 -24.9361 2.00000 12 -24.9212 2.00000 13 -24.8383 2.00000 14 -24.8328 2.00000 15 -24.6349 2.00000 16 -24.6283 2.00000 17 -23.6926 2.00000 18 -23.6778 2.00000 19 -23.6093 2.00000 20 -23.5736 2.00000 21 -23.5254 2.00000 22 -23.4939 2.00000 23 -22.8225 2.00000 24 -22.7940 2.00000 25 -22.6640 2.00000 26 -22.6501 2.00000 27 -22.2461 2.00000 28 -22.2451 2.00000 29 -22.0704 2.00000 30 -22.0676 2.00000 31 -21.6308 2.00000 32 -21.5842 2.00000 33 -21.4869 2.00000 34 -21.4757 2.00000 35 -20.7236 2.00000 36 -20.7151 2.00000 37 -20.6711 2.00000 38 -20.6558 2.00000 39 -20.5081 2.00000 40 -20.4663 2.00000 41 -14.3300 2.00000 42 -14.3101 2.00000 43 -14.1796 2.00000 44 -14.1536 2.00000 45 -14.0810 2.00000 46 -13.9967 2.00000 47 -13.5183 2.00000 48 -13.5084 2.00000 49 -13.1373 2.00000 50 -13.0966 2.00000 51 -12.8869 2.00000 52 -12.7889 2.00000 53 -12.5561 2.00000 54 -12.3295 2.00000 55 -11.7272 2.00000 56 -11.6182 2.00000 57 -11.5259 2.00000 58 -11.5084 2.00000 59 -11.1420 2.00000 60 -11.0803 2.00000 61 -11.0465 2.00000 62 -11.0014 2.00000 63 -10.9022 2.00000 64 -10.8599 2.00000 65 -10.8587 2.00000 66 -10.8081 2.00000 67 -10.7551 2.00000 68 -10.6706 2.00000 69 -10.5397 2.00000 70 -10.4200 2.00000 71 -10.3309 2.00000 72 -10.3265 2.00000 73 -10.1660 2.00000 74 -10.1640 2.00000 75 -10.0906 2.00000 76 -10.0368 2.00000 77 -9.8668 2.00000 78 -9.8457 2.00000 79 -9.7702 2.00000 80 -9.6872 2.00000 81 -9.6538 2.00000 82 -9.5338 2.00000 83 -9.4040 2.00000 84 -9.3786 2.00000 85 -9.3284 2.00000 86 -9.1537 2.00000 87 -8.9045 2.00000 88 -8.8786 2.00000 89 -8.4230 2.00000 90 -8.3767 2.00000 91 -8.3569 2.00000 92 -8.2777 2.00000 93 -8.1496 2.00000 94 -8.1227 2.00000 95 -8.0882 2.00000 96 -8.0879 2.00000 97 -8.0039 2.00000 98 -7.9467 2.00000 99 -7.9075 2.00000 100 -7.7916 2.00000 101 -7.7364 2.00000 102 -7.6426 2.00000 103 -7.5942 2.00000 104 -7.5830 2.00000 105 -7.5222 2.00000 106 -7.5040 2.00000 107 -7.3877 2.00000 108 -7.3769 2.00000 109 -7.3541 2.00000 110 -7.3009 2.00000 111 -7.2849 2.00000 112 -7.2433 2.00000 113 -7.1352 2.00000 114 -7.0900 2.00000 115 -7.0070 2.00000 116 -6.9781 2.00000 117 -6.9557 2.00000 118 -6.9102 2.00000 119 -6.8220 2.00000 120 -6.7297 2.00000 121 -6.6972 2.00000 122 -6.6402 2.00000 123 -6.4868 2.00000 124 -6.4646 2.00000 125 -6.2790 2.00000 126 -6.2320 2.00000 127 -5.6400 2.00000 128 -5.6282 2.00000 129 -5.4279 2.00000 130 -5.4028 2.00000 131 -5.3181 2.00000 132 -5.3119 2.00000 133 -5.2129 2.00000 134 -5.2127 2.00000 135 -5.0324 2.00000 136 -5.0046 2.00000 137 -4.8403 2.00000 138 -4.8067 2.00000 139 -4.6965 2.00000 140 -4.6410 2.00000 141 -4.5789 2.00000 142 -4.5482 2.00000 143 -4.3849 2.00000 144 -4.3677 2.00000 145 -4.2797 2.00000 146 -4.2782 2.00000 147 -4.2108 2.00000 148 -4.1885 2.00000 149 -4.0982 2.00000 150 -4.0893 2.00000 151 -3.9103 2.00000 152 -3.8794 2.00000 153 -3.5906 2.00000 154 -3.5846 2.00000 155 -2.6272 2.00000 156 -2.6009 2.00000 157 -2.4928 1.99549 158 -2.4769 1.98306 159 -2.4209 1.57872 160 -2.4157 1.48923 161 -2.4065 1.30948 162 -1.5781 0.00000 163 -1.0924 0.00000 164 -0.5041 0.00000 165 -0.3688 0.00000 166 0.0792 0.00000 167 0.4633 0.00000 168 1.0883 0.00000 169 1.4025 0.00000 170 1.6511 0.00000 171 1.8145 0.00000 172 1.9771 0.00000 173 2.3462 0.00000 174 2.3728 0.00000 175 2.4388 0.00000 176 2.5299 0.00000 177 2.7184 0.00000 178 2.7435 0.00000 179 2.8804 0.00000 180 2.9228 0.00000 181 3.0820 0.00000 182 3.1093 0.00000 183 3.3496 0.00000 184 3.4206 0.00000 185 3.4560 0.00000 186 3.4801 0.00000 187 3.5735 0.00000 188 3.6814 0.00000 189 3.7298 0.00000 190 3.7527 0.00000 191 3.8397 0.00000 192 3.8963 0.00000 193 3.9892 0.00000 194 4.0528 0.00000 195 4.1317 0.00000 196 4.1672 0.00000 197 4.3221 0.00000 198 4.3803 0.00000 199 4.3941 0.00000 200 4.4508 0.00000 201 4.5046 0.00000 202 4.5690 0.00000 203 4.6616 0.00000 204 4.6759 0.00000 205 4.7183 0.00000 206 4.7670 0.00000 207 4.9065 0.00000 208 4.9674 0.00000 209 5.1309 0.00000 210 5.1726 0.00000 211 5.2519 0.00000 212 5.2617 0.00000 213 5.3093 0.00000 214 5.3971 0.00000 215 5.5224 0.00000 216 5.5301 0.00000 217 5.5672 0.00000 218 5.5900 0.00000 219 5.6343 0.00000 220 5.6741 0.00000 221 5.7555 0.00000 222 5.8060 0.00000 223 5.8163 0.00000 224 5.9065 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7604 2.00000 2 -27.7604 2.00000 3 -26.4657 2.00000 4 -26.4657 2.00000 5 -26.2924 2.00000 6 -26.2924 2.00000 7 -25.5901 2.00000 8 -25.5901 2.00000 9 -25.0457 2.00000 10 -25.0457 2.00000 11 -24.8923 2.00000 12 -24.8923 2.00000 13 -24.8358 2.00000 14 -24.8357 2.00000 15 -24.6164 2.00000 16 -24.6164 2.00000 17 -23.6818 2.00000 18 -23.6818 2.00000 19 -23.6392 2.00000 20 -23.6392 2.00000 21 -23.4990 2.00000 22 -23.4990 2.00000 23 -22.7690 2.00000 24 -22.7690 2.00000 25 -22.6961 2.00000 26 -22.6961 2.00000 27 -22.2450 2.00000 28 -22.2450 2.00000 29 -22.0655 2.00000 30 -22.0655 2.00000 31 -21.6256 2.00000 32 -21.6255 2.00000 33 -21.4621 2.00000 34 -21.4620 2.00000 35 -20.7198 2.00000 36 -20.7196 2.00000 37 -20.6584 2.00000 38 -20.6583 2.00000 39 -20.4954 2.00000 40 -20.4953 2.00000 41 -14.3338 2.00000 42 -14.3338 2.00000 43 -14.1525 2.00000 44 -14.1525 2.00000 45 -13.9463 2.00000 46 -13.9463 2.00000 47 -13.5026 2.00000 48 -13.5026 2.00000 49 -13.1053 2.00000 50 -13.1053 2.00000 51 -12.8357 2.00000 52 -12.8357 2.00000 53 -12.5720 2.00000 54 -12.5720 2.00000 55 -11.6903 2.00000 56 -11.6903 2.00000 57 -11.3411 2.00000 58 -11.3411 2.00000 59 -11.3010 2.00000 60 -11.3010 2.00000 61 -11.0698 2.00000 62 -11.0698 2.00000 63 -10.9394 2.00000 64 -10.9394 2.00000 65 -10.8690 2.00000 66 -10.8690 2.00000 67 -10.6151 2.00000 68 -10.6151 2.00000 69 -10.4971 2.00000 70 -10.4971 2.00000 71 -10.2683 2.00000 72 -10.2683 2.00000 73 -10.1888 2.00000 74 -10.1888 2.00000 75 -10.0076 2.00000 76 -10.0076 2.00000 77 -9.8988 2.00000 78 -9.8988 2.00000 79 -9.6639 2.00000 80 -9.6639 2.00000 81 -9.5685 2.00000 82 -9.5684 2.00000 83 -9.4139 2.00000 84 -9.4139 2.00000 85 -9.3847 2.00000 86 -9.3846 2.00000 87 -8.8813 2.00000 88 -8.8813 2.00000 89 -8.3796 2.00000 90 -8.3796 2.00000 91 -8.2855 2.00000 92 -8.2855 2.00000 93 -8.1462 2.00000 94 -8.1462 2.00000 95 -7.9565 2.00000 96 -7.9564 2.00000 97 -7.8699 2.00000 98 -7.8698 2.00000 99 -7.8310 2.00000 100 -7.8310 2.00000 101 -7.7459 2.00000 102 -7.7458 2.00000 103 -7.6240 2.00000 104 -7.6240 2.00000 105 -7.5212 2.00000 106 -7.5212 2.00000 107 -7.4129 2.00000 108 -7.4129 2.00000 109 -7.3331 2.00000 110 -7.3331 2.00000 111 -7.2950 2.00000 112 -7.2949 2.00000 113 -7.1424 2.00000 114 -7.1423 2.00000 115 -7.0425 2.00000 116 -7.0425 2.00000 117 -6.9417 2.00000 118 -6.9417 2.00000 119 -6.7425 2.00000 120 -6.7425 2.00000 121 -6.6345 2.00000 122 -6.6345 2.00000 123 -6.4340 2.00000 124 -6.4339 2.00000 125 -6.2777 2.00000 126 -6.2776 2.00000 127 -5.5589 2.00000 128 -5.5589 2.00000 129 -5.3840 2.00000 130 -5.3840 2.00000 131 -5.3462 2.00000 132 -5.3462 2.00000 133 -5.2298 2.00000 134 -5.2298 2.00000 135 -5.0461 2.00000 136 -5.0461 2.00000 137 -4.7746 2.00000 138 -4.7746 2.00000 139 -4.6654 2.00000 140 -4.6653 2.00000 141 -4.5493 2.00000 142 -4.5493 2.00000 143 -4.3510 2.00000 144 -4.3509 2.00000 145 -4.2676 2.00000 146 -4.2675 2.00000 147 -4.1839 2.00000 148 -4.1838 2.00000 149 -4.1252 2.00000 150 -4.1251 2.00000 151 -3.9293 2.00000 152 -3.9293 2.00000 153 -3.5857 2.00000 154 -3.5856 2.00000 155 -2.6106 2.00000 156 -2.6104 2.00000 157 -2.4913 1.99482 158 -2.4912 1.99477 159 -2.4135 1.44928 160 -2.4134 1.44618 161 -2.3843 0.81781 162 -2.3843 0.81780 163 -0.3614 0.00000 164 -0.3614 0.00000 165 0.1946 0.00000 166 0.1946 0.00000 167 0.6892 0.00000 168 0.6892 0.00000 169 1.2147 0.00000 170 1.2147 0.00000 171 1.5002 0.00000 172 1.5002 0.00000 173 2.2502 0.00000 174 2.2502 0.00000 175 2.3518 0.00000 176 2.3519 0.00000 177 2.8589 0.00000 178 2.8589 0.00000 179 2.9285 0.00000 180 2.9285 0.00000 181 3.0745 0.00000 182 3.0745 0.00000 183 3.2623 0.00000 184 3.2623 0.00000 185 3.5074 0.00000 186 3.5075 0.00000 187 3.6430 0.00000 188 3.6431 0.00000 189 3.7518 0.00000 190 3.7519 0.00000 191 3.9041 0.00000 192 3.9042 0.00000 193 4.0707 0.00000 194 4.0707 0.00000 195 4.2027 0.00000 196 4.2027 0.00000 197 4.3312 0.00000 198 4.3313 0.00000 199 4.4054 0.00000 200 4.4054 0.00000 201 4.5628 0.00000 202 4.5629 0.00000 203 4.7121 0.00000 204 4.7121 0.00000 205 4.9356 0.00000 206 4.9356 0.00000 207 5.0191 0.00000 208 5.0191 0.00000 209 5.1556 0.00000 210 5.1556 0.00000 211 5.2277 0.00000 212 5.2277 0.00000 213 5.3241 0.00000 214 5.3241 0.00000 215 5.4262 0.00000 216 5.4262 0.00000 217 5.4973 0.00000 218 5.4973 0.00000 219 5.6208 0.00000 220 5.6209 0.00000 221 5.7528 0.00000 222 5.7528 0.00000 223 5.8467 0.00000 224 5.8468 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7599 2.00000 2 -27.7572 2.00000 3 -26.4767 2.00000 4 -26.4483 2.00000 5 -26.3121 2.00000 6 -26.2780 2.00000 7 -25.5922 2.00000 8 -25.5908 2.00000 9 -25.0219 2.00000 10 -25.0211 2.00000 11 -24.9352 2.00000 12 -24.9173 2.00000 13 -24.8358 2.00000 14 -24.8353 2.00000 15 -24.6363 2.00000 16 -24.6286 2.00000 17 -23.6989 2.00000 18 -23.6739 2.00000 19 -23.6034 2.00000 20 -23.5814 2.00000 21 -23.5219 2.00000 22 -23.4928 2.00000 23 -22.8126 2.00000 24 -22.8052 2.00000 25 -22.6596 2.00000 26 -22.6540 2.00000 27 -22.2475 2.00000 28 -22.2430 2.00000 29 -22.0725 2.00000 30 -22.0669 2.00000 31 -21.6177 2.00000 32 -21.5927 2.00000 33 -21.5005 2.00000 34 -21.4651 2.00000 35 -20.7296 2.00000 36 -20.7080 2.00000 37 -20.6718 2.00000 38 -20.6569 2.00000 39 -20.5121 2.00000 40 -20.4622 2.00000 41 -14.3417 2.00000 42 -14.3139 2.00000 43 -14.1856 2.00000 44 -14.1268 2.00000 45 -14.0976 2.00000 46 -13.9742 2.00000 47 -13.5350 2.00000 48 -13.4974 2.00000 49 -13.1660 2.00000 50 -13.0480 2.00000 51 -12.9183 2.00000 52 -12.8290 2.00000 53 -12.5384 2.00000 54 -12.2760 2.00000 55 -11.6668 2.00000 56 -11.6629 2.00000 57 -11.4663 2.00000 58 -11.3980 2.00000 59 -11.3474 2.00000 60 -11.2488 2.00000 61 -11.0762 2.00000 62 -11.0570 2.00000 63 -10.8681 2.00000 64 -10.8633 2.00000 65 -10.8403 2.00000 66 -10.8029 2.00000 67 -10.6469 2.00000 68 -10.5779 2.00000 69 -10.5249 2.00000 70 -10.4016 2.00000 71 -10.3957 2.00000 72 -10.2744 2.00000 73 -10.1798 2.00000 74 -10.1321 2.00000 75 -10.0582 2.00000 76 -10.0032 2.00000 77 -9.9377 2.00000 78 -9.8713 2.00000 79 -9.7088 2.00000 80 -9.6151 2.00000 81 -9.5856 2.00000 82 -9.5551 2.00000 83 -9.4758 2.00000 84 -9.4166 2.00000 85 -9.3614 2.00000 86 -9.2964 2.00000 87 -8.9989 2.00000 88 -8.7665 2.00000 89 -8.4240 2.00000 90 -8.3919 2.00000 91 -8.3683 2.00000 92 -8.2234 2.00000 93 -8.2020 2.00000 94 -8.0983 2.00000 95 -8.0095 2.00000 96 -7.9820 2.00000 97 -7.9472 2.00000 98 -7.9388 2.00000 99 -7.8429 2.00000 100 -7.8282 2.00000 101 -7.7366 2.00000 102 -7.6891 2.00000 103 -7.6798 2.00000 104 -7.6126 2.00000 105 -7.5497 2.00000 106 -7.5114 2.00000 107 -7.4096 2.00000 108 -7.4037 2.00000 109 -7.3511 2.00000 110 -7.3192 2.00000 111 -7.2879 2.00000 112 -7.1580 2.00000 113 -7.1158 2.00000 114 -7.0852 2.00000 115 -7.0225 2.00000 116 -7.0206 2.00000 117 -7.0009 2.00000 118 -6.8886 2.00000 119 -6.8532 2.00000 120 -6.7294 2.00000 121 -6.6724 2.00000 122 -6.6543 2.00000 123 -6.4173 2.00000 124 -6.4025 2.00000 125 -6.3089 2.00000 126 -6.3002 2.00000 127 -5.6422 2.00000 128 -5.6192 2.00000 129 -5.4063 2.00000 130 -5.3865 2.00000 131 -5.3531 2.00000 132 -5.3069 2.00000 133 -5.2064 2.00000 134 -5.1976 2.00000 135 -5.0680 2.00000 136 -4.9574 2.00000 137 -4.8626 2.00000 138 -4.8246 2.00000 139 -4.6657 2.00000 140 -4.6457 2.00000 141 -4.5706 2.00000 142 -4.5450 2.00000 143 -4.4040 2.00000 144 -4.3852 2.00000 145 -4.3035 2.00000 146 -4.2874 2.00000 147 -4.2243 2.00000 148 -4.1909 2.00000 149 -4.1001 2.00000 150 -4.0147 2.00000 151 -3.9244 2.00000 152 -3.8807 2.00000 153 -3.6240 2.00000 154 -3.5536 2.00000 155 -2.6359 2.00000 156 -2.5980 2.00000 157 -2.4846 1.99087 158 -2.4790 1.98566 159 -2.4193 1.55281 160 -2.4157 1.48937 161 -2.0898 0.00000 162 -2.0294 0.00000 163 -1.0689 0.00000 164 -0.8222 0.00000 165 0.0702 0.00000 166 0.2253 0.00000 167 0.8099 0.00000 168 1.0285 0.00000 169 1.5235 0.00000 170 1.6128 0.00000 171 1.6998 0.00000 172 1.7808 0.00000 173 1.9703 0.00000 174 2.0814 0.00000 175 2.4412 0.00000 176 2.4916 0.00000 177 2.5769 0.00000 178 2.7474 0.00000 179 2.7973 0.00000 180 2.8675 0.00000 181 3.2092 0.00000 182 3.2172 0.00000 183 3.3259 0.00000 184 3.3526 0.00000 185 3.5584 0.00000 186 3.6065 0.00000 187 3.6470 0.00000 188 3.7254 0.00000 189 3.7593 0.00000 190 3.7886 0.00000 191 3.8586 0.00000 192 3.9576 0.00000 193 4.0043 0.00000 194 4.0482 0.00000 195 4.1628 0.00000 196 4.2706 0.00000 197 4.4012 0.00000 198 4.4615 0.00000 199 4.4679 0.00000 200 4.4991 0.00000 201 4.5488 0.00000 202 4.6230 0.00000 203 4.7232 0.00000 204 4.7411 0.00000 205 4.7832 0.00000 206 4.8338 0.00000 207 4.8969 0.00000 208 4.9474 0.00000 209 5.0590 0.00000 210 5.0711 0.00000 211 5.1713 0.00000 212 5.1852 0.00000 213 5.3567 0.00000 214 5.4188 0.00000 215 5.4398 0.00000 216 5.4989 0.00000 217 5.5005 0.00000 218 5.6061 0.00000 219 5.6225 0.00000 220 5.7450 0.00000 221 5.7770 0.00000 222 5.7830 0.00000 223 5.8452 0.00000 224 5.8703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.002 -0.000 0.000 0.006 -0.001 9.673 30.903 0.000 0.011 -0.002 0.001 0.026 -0.003 0.000 0.000 6.949 0.001 -0.000 10.375 0.001 -0.001 0.002 0.011 0.001 6.949 0.000 0.001 10.375 0.001 -0.000 -0.002 -0.000 0.000 6.948 -0.001 0.001 10.373 0.000 0.001 10.375 0.001 -0.001 14.580 0.002 -0.001 0.006 0.026 0.001 10.375 0.001 0.002 14.580 0.001 -0.001 -0.003 -0.001 0.001 10.373 -0.001 0.001 14.577 -0.000 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.000 0.001 -0.000 0.010 0.000 0.000 0.011 0.000 0.000 0.001 0.000 -0.001 0.010 0.000 -0.002 0.011 -0.001 -0.002 0.000 0.001 -0.001 0.001 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.932 -0.047 -0.001 -0.062 0.005 -0.000 0.008 -0.001 0.007 0.009 -0.003 -0.004 0.013 -0.047 0.003 -0.000 0.003 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.105 0.003 0.004 -0.012 -0.000 -0.001 -0.006 -0.001 -0.003 -0.002 -0.012 -0.062 0.003 0.003 0.109 -0.003 -0.000 -0.012 0.000 -0.003 -0.004 -0.004 0.014 -0.012 0.005 -0.000 0.004 -0.003 0.120 -0.001 0.000 -0.013 -0.008 -0.002 0.010 -0.026 0.002 -0.000 0.000 -0.012 -0.000 -0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.008 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.002 0.001 -0.001 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.002 0.001 0.000 -0.001 0.003 -0.000 0.007 -0.000 -0.006 -0.003 -0.008 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.009 -0.000 -0.001 -0.004 -0.002 0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.003 0.000 -0.003 -0.004 0.010 0.000 0.001 -0.001 0.003 0.003 0.020 -0.013 0.012 -0.004 0.000 -0.002 0.014 -0.026 0.000 -0.002 0.003 0.011 0.005 -0.013 0.048 -0.001 0.013 -0.000 -0.012 -0.012 0.002 0.001 0.001 -0.000 0.012 0.014 0.012 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289786 Edisp (eV): -4.96531 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77397.46377 77504.53775-83749.39209 -317.07515 1109.84128 418.82466 Hartree 82344.16659 82633.02834-76545.69462 -166.39726 511.87155 210.81324 E(xc) -1468.29300 -1469.92999 -1470.27545 -0.90104 3.36179 0.98838 Local ************************156025.96318 446.45540 -1464.15161 -571.30395 n-local -844.59871 -844.50874 -848.24781 0.12871 5.39044 1.10678 augment 208.01245 213.99400 214.17625 2.42950 -10.45496 -3.91981 Kinetic 6075.00047 6157.80227 6162.68744 34.63032 -155.02593 -56.50083 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75130 -6.91002 -6.09050 0.05479 0.18036 0.00801 ------------------------------------------------------------------------------------- Total 1.97258 0.73022 -4.13495 -0.67472 1.01290 0.01647 in kB 1.70273 0.63033 -3.56930 -0.58242 0.87434 0.01421 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.948E+00 -.240E+01 0.141E+03 -.768E+00 0.236E+01 -.142E+03 -.186E+00 0.845E-02 0.216E+01 -.123E-04 0.399E-02 0.873E-01 0.948E+00 -.240E+01 0.141E+03 -.768E+00 0.236E+01 -.142E+03 -.186E+00 0.845E-02 0.216E+01 0.573E-03 0.128E-02 0.870E-01 -.264E+01 0.201E+01 -.284E+03 0.204E+01 -.172E+01 0.282E+03 0.706E+00 -.248E+00 0.235E+01 0.114E-02 -.544E-03 0.734E-01 -.264E+01 0.201E+01 -.284E+03 0.204E+01 -.172E+01 0.282E+03 0.706E+00 -.248E+00 0.235E+01 0.115E-02 -.606E-03 0.733E-01 -.199E+01 -.131E+02 -.262E+03 0.143E+01 0.135E+02 0.259E+03 0.530E+00 -.372E+00 0.271E+01 -.110E-02 -.545E-05 0.280E+00 0.967E+01 0.168E+02 0.987E+03 -.100E+02 -.169E+02 -.991E+03 0.336E+00 0.290E+00 0.412E+01 0.356E-02 -.139E-01 0.165E+00 -.199E+01 -.131E+02 -.262E+03 0.143E+01 0.135E+02 0.259E+03 0.530E+00 -.372E+00 0.271E+01 -.132E-02 -.627E-03 0.279E+00 0.968E+01 0.168E+02 0.987E+03 -.100E+02 -.169E+02 -.991E+03 0.336E+00 0.290E+00 0.412E+01 -.644E-03 -.187E-01 0.182E+00 -.149E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.377E+03 -.281E+02 0.273E+02 -.778E+01 -.129E-02 0.172E-02 0.278E+00 0.217E+03 -.168E+03 0.110E+04 -.249E+03 0.199E+03 -.112E+04 0.323E+02 -.311E+02 0.146E+02 -.615E-01 0.675E-01 0.518E-01 -.149E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.377E+03 -.281E+02 0.273E+02 -.778E+01 -.127E-02 0.159E-02 0.279E+00 0.217E+03 -.168E+03 0.110E+04 -.249E+03 0.199E+03 -.112E+04 0.323E+02 -.311E+02 0.146E+02 -.492E-01 0.514E-01 0.508E-01 0.208E+01 -.149E+03 -.658E+03 -.221E+01 0.175E+03 0.686E+03 0.159E+00 -.263E+02 -.281E+02 -.130E-02 -.110E-03 0.282E+00 -.882E+01 0.210E+03 0.126E+04 0.108E+02 -.245E+03 -.130E+04 -.201E+01 0.350E+02 0.383E+02 0.214E-02 -.567E-01 -.788E-01 0.208E+01 -.149E+03 -.658E+03 -.221E+01 0.175E+03 0.686E+03 0.159E+00 -.263E+02 -.281E+02 -.138E-02 -.699E-03 0.281E+00 -.882E+01 0.210E+03 0.126E+04 0.108E+02 -.245E+03 -.130E+04 -.201E+01 0.350E+02 0.383E+02 0.223E-02 -.758E-01 -.870E-01 -.620E+02 -.112E+03 0.248E+03 0.722E+02 0.131E+03 -.289E+03 -.103E+02 -.186E+02 0.414E+02 0.194E-03 -.906E-03 0.279E+00 0.649E+02 0.112E+03 0.550E+03 -.727E+02 -.127E+03 -.518E+03 0.775E+01 0.154E+02 -.328E+02 -.172E-01 -.339E-01 0.272E+00 -.620E+02 -.112E+03 0.248E+03 0.722E+02 0.131E+03 -.289E+03 -.103E+02 -.186E+02 0.414E+02 -.260E-03 -.316E-02 0.278E+00 0.649E+02 0.112E+03 0.550E+03 -.727E+02 -.127E+03 -.518E+03 0.775E+01 0.154E+02 -.328E+02 -.220E-01 -.471E-01 0.291E+00 0.207E+03 0.988E+02 -.238E+03 -.245E+03 -.119E+03 0.236E+03 0.377E+02 0.203E+02 0.211E+01 0.200E-02 0.237E-02 0.282E+00 -.269E+03 -.100E+03 0.995E+03 0.309E+03 0.118E+03 -.997E+03 -.396E+02 -.184E+02 0.194E+01 0.717E-01 0.361E-01 0.112E+00 0.207E+03 0.988E+02 -.238E+03 -.245E+03 -.119E+03 0.236E+03 0.377E+02 0.203E+02 0.211E+01 0.177E-02 0.228E-02 0.280E+00 -.269E+03 -.100E+03 0.995E+03 0.309E+03 0.118E+03 -.997E+03 -.396E+02 -.184E+02 0.194E+01 0.837E-01 0.460E-01 0.118E+00 -.194E+02 -.330E+02 0.211E+03 0.487E+01 0.381E+02 -.246E+03 0.145E+02 -.509E+01 0.347E+02 -.894E-03 -.904E-03 0.269E+00 0.279E+02 0.406E+02 0.604E+03 -.191E+02 -.487E+02 -.574E+03 -.890E+01 0.792E+01 -.308E+02 -.169E-01 0.127E-01 0.255E+00 -.194E+02 -.330E+02 0.211E+03 0.487E+01 0.381E+02 -.246E+03 0.145E+02 -.509E+01 0.347E+02 -.173E-02 -.434E-02 0.270E+00 0.279E+02 0.406E+02 0.604E+03 -.191E+02 -.487E+02 -.574E+03 -.890E+01 0.792E+01 -.308E+02 -.106E-01 -.117E-02 0.253E+00 -.372E+02 0.423E+02 0.249E+02 0.731E+02 -.583E+02 -.312E+02 -.359E+02 0.160E+02 0.602E+01 0.168E-02 -.497E-02 0.276E+00 0.344E+02 -.559E+02 0.771E+03 -.621E+02 0.658E+02 -.760E+03 0.279E+02 -.996E+01 -.111E+02 -.296E-02 0.217E-01 0.208E+00 -.372E+02 0.423E+02 0.249E+02 0.731E+02 -.583E+02 -.312E+02 -.359E+02 0.160E+02 0.602E+01 0.992E-03 -.224E-02 0.276E+00 0.344E+02 -.559E+02 0.771E+03 -.621E+02 0.658E+02 -.760E+03 0.279E+02 -.996E+01 -.111E+02 0.954E-03 0.407E-01 0.209E+00 0.528E+02 -.708E+01 0.262E+03 -.738E+02 0.356E+02 -.264E+03 0.208E+02 -.285E+02 0.213E+01 -.471E-02 0.377E-02 0.286E+00 -.525E+02 0.899E+01 0.542E+03 0.623E+02 -.403E+02 -.538E+03 -.999E+01 0.313E+02 -.410E+01 0.119E-01 -.856E-03 0.258E+00 0.528E+02 -.708E+01 0.262E+03 -.738E+02 0.356E+02 -.264E+03 0.208E+02 -.285E+02 0.213E+01 -.393E-02 0.154E-02 0.279E+00 -.525E+02 0.899E+01 0.542E+03 0.623E+02 -.403E+02 -.538E+03 -.999E+01 0.313E+02 -.410E+01 0.162E-01 -.331E-02 0.265E+00 -.102E+02 0.838E+01 -.791E+03 0.299E+01 -.104E+02 0.822E+03 0.718E+01 0.205E+01 -.317E+02 0.943E-02 -.345E-02 0.254E+00 -.278E+02 0.436E+01 -.972E+03 0.154E+02 -.233E+00 0.935E+03 0.123E+02 -.407E+01 0.363E+02 0.393E-01 -.595E-02 0.219E+00 -.102E+02 0.838E+01 -.791E+03 0.299E+01 -.104E+02 0.822E+03 0.718E+01 0.205E+01 -.317E+02 0.943E-02 -.375E-02 0.254E+00 -.278E+02 0.436E+01 -.972E+03 0.154E+02 -.233E+00 0.935E+03 0.123E+02 -.407E+01 0.363E+02 0.393E-01 -.598E-02 0.219E+00 -.568E+01 0.229E+01 -.744E+03 0.316E+02 -.185E+02 0.745E+03 -.261E+02 0.162E+02 -.601E+00 -.131E-01 0.538E-02 0.264E+00 -.127E+01 0.745E+00 -.103E+04 0.361E+02 0.954E+01 0.103E+04 -.346E+02 -.104E+02 -.374E+01 -.263E-01 0.461E-02 0.182E+00 -.568E+01 0.229E+01 -.744E+03 0.316E+02 -.185E+02 0.745E+03 -.261E+02 0.162E+02 -.601E+00 -.131E-01 0.567E-02 0.264E+00 -.127E+01 0.745E+00 -.103E+04 0.361E+02 0.954E+01 0.103E+04 -.346E+02 -.104E+02 -.374E+01 -.263E-01 0.463E-02 0.182E+00 -.146E+01 -.216E+02 -.106E+04 0.227E+01 0.200E+02 0.102E+04 -.826E+00 0.162E+01 0.392E+02 -.153E-01 0.185E-01 0.109E+00 -.851E+01 0.164E+02 -.543E+03 0.101E+02 -.181E+02 0.573E+03 -.155E+01 0.156E+01 -.303E+02 0.320E-02 -.366E-02 0.269E+00 -.146E+01 -.216E+02 -.106E+04 0.227E+01 0.200E+02 0.102E+04 -.826E+00 0.162E+01 0.392E+02 -.153E-01 0.185E-01 0.109E+00 -.851E+01 0.164E+02 -.543E+03 0.101E+02 -.181E+02 0.573E+03 -.155E+01 0.156E+01 -.303E+02 0.313E-02 -.351E-02 0.270E+00 0.106E+01 -.326E+02 -.487E+02 -.283E+01 0.371E+02 0.550E+02 0.183E+01 -.451E+01 -.646E+01 -.126E-03 0.199E-03 0.458E-01 0.159E+01 0.289E+02 0.185E+03 0.144E+00 -.330E+02 -.191E+03 -.179E+01 0.399E+01 0.626E+01 -.987E-02 0.885E-02 0.418E-01 0.106E+01 -.326E+02 -.487E+02 -.283E+01 0.371E+02 0.550E+02 0.183E+01 -.451E+01 -.646E+01 -.177E-03 -.749E-04 0.460E-01 0.159E+01 0.289E+02 0.185E+03 0.144E+00 -.330E+02 -.191E+03 -.179E+01 0.399E+01 0.626E+01 -.772E-02 0.554E-02 0.403E-01 -.497E+02 0.236E+02 0.159E+02 0.558E+02 -.283E+02 -.147E+02 -.618E+01 0.481E+01 -.129E+01 -.319E-03 0.380E-03 0.455E-01 0.434E+02 -.208E+02 0.126E+03 -.493E+02 0.257E+02 -.128E+03 0.561E+01 -.478E+01 0.176E+01 0.103E-02 -.334E-02 0.410E-01 -.497E+02 0.236E+02 0.159E+02 0.558E+02 -.283E+02 -.147E+02 -.618E+01 0.481E+01 -.129E+01 -.495E-03 -.199E-03 0.456E-01 0.434E+02 -.208E+02 0.126E+03 -.493E+02 0.257E+02 -.128E+03 0.561E+01 -.478E+01 0.176E+01 0.173E-02 -.613E-02 0.421E-01 0.465E+02 0.256E+02 0.288E+02 -.530E+02 -.293E+02 -.303E+02 0.674E+01 0.371E+01 0.147E+01 0.592E-03 -.304E-03 0.457E-01 -.394E+02 -.316E+02 0.124E+03 0.462E+02 0.359E+02 -.124E+03 -.647E+01 -.421E+01 -.724E-01 -.506E-02 -.258E-02 0.368E-01 0.465E+02 0.256E+02 0.288E+02 -.530E+02 -.293E+02 -.303E+02 0.674E+01 0.371E+01 0.147E+01 0.499E-03 0.189E-03 0.457E-01 -.394E+02 -.316E+02 0.124E+03 0.462E+02 0.359E+02 -.124E+03 -.647E+01 -.421E+01 -.724E-01 -.345E-02 0.256E-03 0.357E-01 0.202E+02 -.428E+02 -.383E+02 -.219E+02 0.496E+02 0.418E+02 0.165E+01 -.695E+01 -.360E+01 0.159E-03 -.241E-03 0.462E-01 -.154E+02 0.314E+02 0.187E+03 0.166E+02 -.378E+02 -.192E+03 -.112E+01 0.624E+01 0.473E+01 0.191E-02 0.124E-01 0.289E-01 0.202E+02 -.428E+02 -.383E+02 -.219E+02 0.496E+02 0.418E+02 0.165E+01 -.695E+01 -.360E+01 0.803E-04 0.526E-04 0.459E-01 -.154E+02 0.314E+02 0.187E+03 0.166E+02 -.378E+02 -.192E+03 -.112E+01 0.624E+01 0.473E+01 0.303E-02 0.173E-01 0.296E-01 -.318E+02 0.221E+02 -.207E+02 0.372E+02 -.242E+02 0.265E+02 -.534E+01 0.208E+01 -.600E+01 -.236E-04 0.188E-03 0.468E-01 0.139E+02 -.203E+02 0.164E+03 -.179E+02 0.222E+02 -.171E+03 0.396E+01 -.189E+01 0.634E+01 0.834E-02 -.100E-02 0.441E-01 -.318E+02 0.221E+02 -.207E+02 0.372E+02 -.242E+02 0.265E+02 -.534E+01 0.208E+01 -.600E+01 -.466E-04 0.487E-04 0.460E-01 0.139E+02 -.203E+02 0.164E+03 -.179E+02 0.222E+02 -.171E+03 0.396E+01 -.189E+01 0.634E+01 0.102E-01 -.121E-02 0.467E-01 0.120E+02 0.473E+02 0.991E+02 -.128E+02 -.528E+02 -.104E+03 0.892E+00 0.545E+01 0.515E+01 -.747E-03 0.525E-03 0.503E-01 -.204E+02 -.584E+02 0.428E+02 0.223E+02 0.652E+02 -.383E+02 -.177E+01 -.678E+01 -.469E+01 0.927E-03 -.683E-03 0.432E-01 0.120E+02 0.473E+02 0.991E+02 -.128E+02 -.528E+02 -.104E+03 0.892E+00 0.545E+01 0.515E+01 -.480E-03 0.609E-03 0.484E-01 -.204E+02 -.584E+02 0.428E+02 0.223E+02 0.652E+02 -.383E+02 -.177E+01 -.678E+01 -.469E+01 0.132E-02 -.356E-03 0.440E-01 0.256E+02 -.278E+02 -.593E+02 -.282E+02 0.323E+02 0.539E+02 0.272E+01 -.436E+01 0.524E+01 0.489E-03 -.308E-03 0.446E-01 0.295E+02 0.520E+02 -.232E+03 -.326E+02 -.565E+02 0.238E+03 0.322E+01 0.482E+01 -.536E+01 0.743E-02 0.336E-02 0.126E-01 0.256E+02 -.278E+02 -.593E+02 -.282E+02 0.323E+02 0.539E+02 0.272E+01 -.436E+01 0.524E+01 0.491E-03 -.372E-03 0.447E-01 0.295E+02 0.520E+02 -.232E+03 -.326E+02 -.565E+02 0.238E+03 0.322E+01 0.482E+01 -.536E+01 0.743E-02 0.336E-02 0.126E-01 -.417E+02 0.206E+02 -.936E+02 0.472E+02 -.236E+02 0.905E+02 -.538E+01 0.302E+01 0.298E+01 0.182E-03 -.583E-03 0.447E-01 -.712E+02 -.359E+02 -.203E+03 0.776E+02 0.391E+02 0.206E+03 -.644E+01 -.338E+01 -.291E+01 -.377E-02 -.407E-02 0.212E-01 -.417E+02 0.206E+02 -.936E+02 0.472E+02 -.236E+02 0.905E+02 -.538E+01 0.302E+01 0.298E+01 0.176E-03 -.650E-03 0.447E-01 -.712E+02 -.359E+02 -.203E+03 0.776E+02 0.391E+02 0.206E+03 -.644E+01 -.338E+01 -.291E+01 -.377E-02 -.407E-02 0.212E-01 0.430E+02 0.106E+02 -.772E+02 -.490E+02 -.130E+02 0.729E+02 0.572E+01 0.241E+01 0.414E+01 -.230E-03 0.316E-03 0.452E-01 0.709E+02 -.312E+02 -.210E+03 -.775E+02 0.340E+02 0.214E+03 0.662E+01 -.294E+01 -.363E+01 -.779E-03 0.312E-03 0.189E-01 0.430E+02 0.106E+02 -.772E+02 -.490E+02 -.130E+02 0.729E+02 0.572E+01 0.241E+01 0.414E+01 -.229E-03 0.387E-03 0.452E-01 0.709E+02 -.312E+02 -.210E+03 -.775E+02 0.340E+02 0.214E+03 0.662E+01 -.294E+01 -.363E+01 -.779E-03 0.317E-03 0.189E-01 0.141E+02 -.597E+02 -.157E+03 -.156E+02 0.673E+02 0.160E+03 0.154E+01 -.750E+01 -.298E+01 -.754E-03 0.697E-03 0.420E-01 0.125E+02 0.506E+02 -.130E+03 -.142E+02 -.567E+02 0.126E+03 0.169E+01 0.622E+01 0.379E+01 -.413E-03 0.203E-02 0.352E-01 0.141E+02 -.597E+02 -.157E+03 -.156E+02 0.673E+02 0.160E+03 0.154E+01 -.750E+01 -.298E+01 -.754E-03 0.721E-03 0.420E-01 0.125E+02 0.506E+02 -.130E+03 -.142E+02 -.567E+02 0.126E+03 0.169E+01 0.622E+01 0.379E+01 -.414E-03 0.202E-02 0.353E-01 0.689E+02 -.100E+02 -.227E+03 -.755E+02 0.108E+02 0.231E+03 0.661E+01 -.848E+00 -.450E+01 0.241E-02 0.240E-02 -.225E-02 0.402E+02 0.660E+01 -.289E+02 -.470E+02 -.755E+01 0.243E+02 0.660E+01 0.886E+00 0.429E+01 0.289E-03 -.111E-03 0.454E-01 0.689E+02 -.100E+02 -.227E+03 -.755E+02 0.108E+02 0.231E+03 0.661E+01 -.848E+00 -.450E+01 0.241E-02 0.241E-02 -.225E-02 0.402E+02 0.660E+01 -.289E+02 -.470E+02 -.755E+01 0.243E+02 0.660E+01 0.886E+00 0.429E+01 0.268E-03 -.856E-04 0.456E-01 -.674E+02 -.634E+01 -.230E+03 0.740E+02 0.676E+01 0.235E+03 -.652E+01 -.429E+00 -.490E+01 -.526E-02 -.114E-03 -.304E-02 -.381E+02 0.402E+01 -.288E+02 0.445E+02 -.441E+01 0.240E+02 -.624E+01 0.362E+00 0.458E+01 0.175E-03 -.101E-03 0.460E-01 -.674E+02 -.634E+01 -.230E+03 0.740E+02 0.676E+01 0.235E+03 -.652E+01 -.429E+00 -.490E+01 -.526E-02 -.120E-03 -.304E-02 -.381E+02 0.402E+01 -.288E+02 0.445E+02 -.441E+01 0.240E+02 -.624E+01 0.362E+00 0.458E+01 0.182E-03 -.133E-03 0.459E-01 ----------------------------------------------------------------------------------------------- 0.557E+02 -.346E+02 -.115E+03 -.199E-12 0.623E-12 -.671E-12 -.557E+02 0.345E+02 0.103E+03 -.278E-02 0.931E-01 0.116E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00353 -0.00216 15.16709 -0.000512 -0.026656 0.516106 3.60170 4.94813 15.16709 -0.000512 -0.026656 0.516106 6.75991 8.93644 21.12544 0.101652 0.040230 0.399696 3.15467 3.98614 21.12544 0.101652 0.040230 0.399696 3.21973 8.13476 18.25635 -0.022371 0.010174 0.325271 3.98086 1.77367 12.35470 -0.001045 0.162765 -0.036292 6.82497 3.18446 18.25635 -0.022371 0.010174 0.325271 0.37562 6.72397 12.35470 -0.001045 0.162765 -0.036292 0.67848 2.17784 18.60488 0.037155 0.053630 0.151673 6.54207 7.74264 12.07086 0.102425 -0.165776 0.245465 4.28371 7.12813 18.60488 0.037155 0.053630 0.151673 2.93683 2.79235 12.07086 0.102425 -0.165776 0.245465 3.18008 9.15865 19.36825 0.029334 0.080685 0.098189 4.03511 0.76354 11.29474 -0.034234 0.120253 0.327765 6.78532 4.20835 19.36825 0.029334 0.080685 0.098189 0.42987 5.71383 11.29474 -0.034234 0.120253 0.327765 3.54518 8.77268 16.96609 -0.076593 -0.073107 0.241990 3.68653 1.12564 13.72246 -0.085308 0.024571 -0.081011 7.15042 3.82239 16.96609 -0.076593 -0.073107 0.241990 0.08130 6.07593 13.72246 -0.085308 0.024571 -0.081011 1.89530 7.45662 18.19314 0.029904 0.051207 0.141752 5.30640 2.46028 12.50662 0.075306 0.022188 0.137618 5.50054 2.50633 18.19314 0.029904 0.051207 0.141752 1.70116 7.41057 12.50662 0.075306 0.022188 0.137618 1.57346 0.70070 16.39802 -0.069234 -0.048748 0.053145 5.60742 9.18167 14.20807 -0.081050 -0.127392 -0.071726 5.17869 5.65100 16.39802 -0.069234 -0.048748 0.053145 2.00218 4.23138 14.20807 -0.081050 -0.127392 -0.071726 2.39532 4.97546 17.01542 0.009080 -0.025943 0.075111 4.86270 4.87064 13.67737 0.151809 -0.041432 -0.149830 6.00056 0.02516 17.01542 0.009080 -0.025943 0.075111 1.25746 9.82094 13.67737 0.151809 -0.041432 -0.149830 0.36727 7.91142 15.81092 -0.235869 -0.023611 -0.050414 6.76253 1.95672 14.82798 -0.278604 -0.050091 -0.020163 3.97250 2.96112 15.81092 -0.235869 -0.023611 -0.050414 3.15730 6.90702 14.82798 -0.278604 -0.050091 -0.020163 1.07429 0.33356 20.54218 -0.074821 -0.014727 -0.113368 1.06940 7.61133 22.04220 0.030830 0.058968 0.057249 4.67952 5.28386 20.54218 -0.074821 -0.014727 -0.113368 4.67464 2.66103 22.04220 0.030830 0.058968 0.057249 1.74225 5.25359 20.56165 -0.120853 -0.037832 0.054979 1.78174 2.60973 22.06340 0.152862 -0.084986 -0.031345 5.34748 0.30330 20.56165 -0.120853 -0.037832 0.054979 5.38698 7.56003 22.06340 0.152862 -0.084986 -0.031345 3.18490 5.12115 22.98460 -0.037568 0.051148 0.092581 3.18527 2.80056 19.57134 0.051232 -0.169066 -0.117631 6.79014 0.17086 22.98460 -0.037568 0.051148 0.092581 6.79050 7.75086 19.57134 0.051232 -0.169066 -0.117631 1.37016 1.22993 17.19680 0.033667 -0.074163 -0.102811 5.83803 8.67107 13.38605 -0.034924 -0.146239 -0.113242 4.97540 6.18022 17.19680 0.033667 -0.074163 -0.102811 2.23280 3.72077 13.38605 -0.034924 -0.146239 -0.113242 2.33601 0.10950 16.59154 -0.101110 0.135004 -0.095479 4.87879 9.81011 13.96128 -0.167096 0.156314 -0.048898 5.94124 5.05979 16.59154 -0.101110 0.135004 -0.095479 1.27356 4.85982 13.96128 -0.167096 0.156314 -0.048898 1.53002 4.52834 16.84519 0.208133 0.060028 -0.043433 5.70111 5.39632 13.68114 0.246403 0.114661 -0.037761 5.13525 9.47864 16.84519 0.208133 0.060028 -0.043433 2.09587 0.44602 13.68114 0.246403 0.114661 -0.037761 2.17062 5.82589 17.45270 -0.004693 -0.082346 -0.133914 5.01647 4.09086 13.09530 0.031612 -0.132581 -0.174763 5.77585 0.87560 17.45270 -0.004693 -0.082346 -0.133914 1.41124 9.04115 13.09530 0.031612 -0.132581 -0.174763 0.99927 7.64961 16.50313 0.053752 -0.030357 -0.187626 6.24642 2.22216 14.02198 0.003536 -0.041048 -0.199422 4.60451 2.69932 16.50313 0.053752 -0.030357 -0.187626 2.64118 7.17245 14.02198 0.003536 -0.041048 -0.199422 0.27289 7.17714 15.14166 0.062153 0.023538 -0.084095 6.95286 2.74584 15.36123 0.120137 0.075002 -0.108001 3.87813 2.22684 15.14166 0.062153 0.023538 -0.084095 3.34763 7.69614 15.36123 0.120137 0.075002 -0.108001 0.70871 0.92715 19.81757 0.079954 0.140677 -0.071116 0.68888 7.01418 22.73094 0.031271 0.253988 -0.040452 4.31394 5.87744 19.81757 0.079954 0.140677 -0.071116 4.29412 2.06389 22.73094 0.031271 0.253988 -0.040452 1.86730 9.78800 20.09075 0.108308 0.026454 -0.058171 1.87584 8.02702 22.43329 -0.128727 -0.134726 -0.004777 5.47253 4.83771 20.09075 0.108308 0.026454 -0.058171 5.48107 3.07673 22.43329 -0.128727 -0.134726 -0.004777 0.96625 4.94345 20.01560 -0.217984 -0.058226 -0.151543 0.97069 2.95132 22.49102 0.039609 -0.073268 -0.079396 4.57148 -0.00684 20.01560 -0.217984 -0.058226 -0.151543 4.57592 7.90162 22.49102 0.039609 -0.073268 -0.079396 1.54498 6.14219 20.91659 -0.026839 0.104275 -0.113039 1.52969 1.78196 21.56049 -0.006960 0.067439 -0.032181 5.15021 1.19190 20.91659 -0.026839 0.104275 -0.113039 5.13492 6.73225 21.56049 -0.006960 0.067439 -0.032181 2.38952 5.22379 23.55020 0.018126 -0.075580 -0.008579 2.36908 2.69288 19.02735 -0.190110 -0.058699 -0.168090 5.99476 0.27349 23.55020 0.018126 -0.075580 -0.008579 5.97432 7.64317 19.02735 -0.190110 -0.058699 -0.168090 0.34818 0.21979 23.58883 0.025745 -0.022325 -0.018335 0.37158 7.70799 18.97607 0.162510 -0.014275 -0.171683 3.95342 5.17009 23.58883 0.025745 -0.022325 -0.018335 3.97682 2.75769 18.97607 0.162510 -0.014275 -0.171683 ----------------------------------------------------------------------------------- total drift: 0.004150 0.000397 0.011955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9781999659 eV energy without entropy= -500.9131864775 energy(sigma->0) = -500.94569322 d Force = 0.8742455E-01[ 0.593E-01, 0.116E+00] d Energy = 0.8720932E-01 0.215E-03 d Force =-0.3471401E+02[-0.347E+02,-0.347E+02] d Ewald =-0.3471439E+02 0.385E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.087209 1 .order -0.087425 -0.115570 -0.059279 (g-gl).g = 0.386E+00 g.g = 0.402E+00 gl.gl = 0.859E+00 g(Force) = 0.402E+00 g(Stress)= 0.000E+00 ortho = 0.426E-02 gamma = 0.44954 trial = 0.28616 opt step = 0.60280 (harmonic = 0.58750) maximal distance =0.02202295 next E = -501.010705 (d E = -0.11971) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1152156E-01 (-0.1555290E+01) number of electron 319.9999997 magnetization augmentation part 24.3700255 magnetization free energy = -0.496024411244E+03 energy without entropy= -0.495967753720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4930856E+00 (-0.5018569E-01) number of electron 319.9999996 magnetization augmentation part 23.9030931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1368 0.1368 free energy = -0.496517496840E+03 energy without entropy= -0.496470420896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4743758E+00 (-0.2283194E-01) number of electron 319.9999997 magnetization augmentation part 24.3229265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5340 0.9436 0.1244 free energy = -0.496043121075E+03 energy without entropy= -0.495978942019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7190820E-02 (-0.5040030E-02) number of electron 319.9999997 magnetization augmentation part 24.2822151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4263 0.9765 0.1202 0.1824 free energy = -0.496050311895E+03 energy without entropy= -0.495986557389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1058141E-01 (-0.1591246E-01) number of electron 319.9999997 magnetization augmentation part 24.2876990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5135 1.1921 0.6823 0.1229 0.0568 free energy = -0.496060893308E+03 energy without entropy= -0.496005226268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1025638E-01 (-0.4155172E-02) number of electron 319.9999997 magnetization augmentation part 24.3826973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 1.8190 0.9015 0.3434 0.1213 0.0566 free energy = -0.496050636925E+03 energy without entropy= -0.495997264562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6397723E-02 (-0.9222371E-03) number of electron 319.9999997 magnetization augmentation part 24.3001292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7438 2.2971 0.9624 0.6808 0.3446 0.1213 0.0565 free energy = -0.496044239202E+03 energy without entropy= -0.495977879700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7698560E-04 (-0.2651091E-03) number of electron 319.9999997 magnetization augmentation part 24.3256260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7586 2.4104 0.9283 0.9283 0.5331 0.3321 0.1213 0.0565 free energy = -0.496044162216E+03 energy without entropy= -0.495980598171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1582954E-03 (-0.3525459E-04) number of electron 319.9999997 magnetization augmentation part 24.3107978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 2.3675 1.0223 1.0223 0.7303 0.5011 0.3351 0.1213 0.0565 free energy = -0.496044003921E+03 energy without entropy= -0.495978561966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1091405E-03 (-0.1041200E-04) number of electron 319.9999997 magnetization augmentation part 24.3257342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 2.5533 1.7800 1.1399 0.7553 0.5069 0.5069 0.3339 0.1213 0.0565 free energy = -0.496044113061E+03 energy without entropy= -0.495980344387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1306042E-04 (-0.4003077E-05) number of electron 319.9999997 magnetization augmentation part 24.3034778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 2.5575 1.8219 1.1451 0.7900 0.7900 0.1213 0.0565 0.5224 0.3273 0.3752 free energy = -0.496044126122E+03 energy without entropy= -0.495978041449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1542806E-03 (-0.1986893E-05) number of electron 319.9999997 magnetization augmentation part 24.3148059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 2.5908 1.8508 0.9930 0.9930 1.0234 0.7443 0.1213 0.0565 0.5379 0.3282 0.3748 free energy = -0.496043971841E+03 energy without entropy= -0.495978945528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1739831E-05 (-0.3803572E-06) number of electron 319.9999997 magnetization augmentation part 24.3148059 magnetization free energy = -0.496043973581E+03 energy without entropy= -0.495978940800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1604 2 -41.1604 3 -44.6030 4 -44.6030 5 -99.4027 6 -96.3896 7 -99.4027 8 -96.3894 9 -79.1440 10 -76.2750 11 -79.1440 12 -76.2751 13 -79.1335 14 -76.1426 15 -79.1335 16 -76.1425 17 -78.8016 18 -76.3605 19 -78.8017 20 -76.3605 21 -79.0794 22 -76.3764 23 -79.0795 24 -76.3766 25 -78.0382 26 -76.9488 27 -78.0382 28 -76.9489 29 -78.0827 30 -76.7933 31 -78.0827 32 -76.7933 33 -77.6033 34 -77.4470 35 -77.6033 36 -77.4470 37 -80.4740 38 -81.8782 39 -80.4740 40 -81.8782 41 -80.3526 42 -81.0038 43 -80.3526 44 -81.0038 45 -81.7114 46 -80.0101 47 -81.7114 48 -80.0101 49 -41.8394 50 -40.1329 51 -41.8394 52 -40.1329 53 -41.8219 54 -40.3258 55 -41.8219 56 -40.3258 57 -41.7018 58 -40.1754 59 -41.7018 60 -40.1753 61 -41.8822 62 -40.2367 63 -41.8822 64 -40.2367 65 -41.7033 66 -40.5355 67 -41.7033 68 -40.5355 69 -40.7277 70 -41.4848 71 -40.7277 72 -41.4848 73 -43.5448 74 -45.3053 75 -43.5448 76 -45.3053 77 -43.3394 78 -45.3341 79 -43.3394 80 -45.3341 81 -43.3112 82 -44.9326 83 -43.3112 84 -44.9326 85 -44.2162 86 -44.0511 87 -44.2162 88 -44.0511 89 -45.3400 90 -43.3474 91 -45.3400 92 -43.3473 93 -45.3799 94 -43.1970 95 -45.3799 96 -43.1970 E-fermi : -2.3795 XC(G=0): -4.4309 alpha+bet : -3.1374 Fermi energy: -2.3795052240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7765 2.00000 2 -27.7645 2.00000 3 -26.4576 2.00000 4 -26.4104 2.00000 5 -26.3077 2.00000 6 -26.2677 2.00000 7 -25.6101 2.00000 8 -25.6077 2.00000 9 -25.1214 2.00000 10 -25.0688 2.00000 11 -24.9502 2.00000 12 -24.9285 2.00000 13 -24.8621 2.00000 14 -24.8508 2.00000 15 -24.6320 2.00000 16 -24.6148 2.00000 17 -23.7301 2.00000 18 -23.7071 2.00000 19 -23.6284 2.00000 20 -23.5695 2.00000 21 -23.5159 2.00000 22 -23.4645 2.00000 23 -22.8026 2.00000 24 -22.7405 2.00000 25 -22.7056 2.00000 26 -22.6885 2.00000 27 -22.2644 2.00000 28 -22.2608 2.00000 29 -22.0814 2.00000 30 -22.0748 2.00000 31 -21.6946 2.00000 32 -21.6135 2.00000 33 -21.5127 2.00000 34 -21.4785 2.00000 35 -20.7496 2.00000 36 -20.7186 2.00000 37 -20.6707 2.00000 38 -20.6330 2.00000 39 -20.5533 2.00000 40 -20.4626 2.00000 41 -14.3104 2.00000 42 -14.2765 2.00000 43 -14.1430 2.00000 44 -14.1209 2.00000 45 -14.0649 2.00000 46 -13.7989 2.00000 47 -13.5180 2.00000 48 -13.4960 2.00000 49 -13.1152 2.00000 50 -13.1105 2.00000 51 -13.0275 2.00000 52 -12.8573 2.00000 53 -12.7046 2.00000 54 -12.5041 2.00000 55 -11.7793 2.00000 56 -11.5812 2.00000 57 -11.4695 2.00000 58 -11.3532 2.00000 59 -11.2208 2.00000 60 -11.1649 2.00000 61 -11.0356 2.00000 62 -11.0189 2.00000 63 -10.9645 2.00000 64 -10.9633 2.00000 65 -10.8779 2.00000 66 -10.8275 2.00000 67 -10.7094 2.00000 68 -10.5944 2.00000 69 -10.4929 2.00000 70 -10.3529 2.00000 71 -10.3480 2.00000 72 -10.2261 2.00000 73 -10.1658 2.00000 74 -10.1268 2.00000 75 -10.0705 2.00000 76 -10.0296 2.00000 77 -10.0034 2.00000 78 -9.8165 2.00000 79 -9.7511 2.00000 80 -9.7299 2.00000 81 -9.6456 2.00000 82 -9.5673 2.00000 83 -9.5182 2.00000 84 -9.4167 2.00000 85 -9.3883 2.00000 86 -9.1225 2.00000 87 -8.8783 2.00000 88 -8.8281 2.00000 89 -8.4222 2.00000 90 -8.3683 2.00000 91 -8.3654 2.00000 92 -8.2504 2.00000 93 -8.1586 2.00000 94 -8.1060 2.00000 95 -8.0759 2.00000 96 -8.0606 2.00000 97 -8.0054 2.00000 98 -7.9271 2.00000 99 -7.8468 2.00000 100 -7.8032 2.00000 101 -7.6779 2.00000 102 -7.6336 2.00000 103 -7.5700 2.00000 104 -7.5673 2.00000 105 -7.4834 2.00000 106 -7.4542 2.00000 107 -7.4498 2.00000 108 -7.3990 2.00000 109 -7.3968 2.00000 110 -7.2923 2.00000 111 -7.2724 2.00000 112 -7.1741 2.00000 113 -7.1542 2.00000 114 -7.1364 2.00000 115 -7.0677 2.00000 116 -7.0293 2.00000 117 -6.9726 2.00000 118 -6.9036 2.00000 119 -6.8699 2.00000 120 -6.6939 2.00000 121 -6.6565 2.00000 122 -6.6476 2.00000 123 -6.5170 2.00000 124 -6.4089 2.00000 125 -6.2553 2.00000 126 -6.2238 2.00000 127 -5.5675 2.00000 128 -5.5577 2.00000 129 -5.3832 2.00000 130 -5.3774 2.00000 131 -5.3256 2.00000 132 -5.3180 2.00000 133 -5.2333 2.00000 134 -5.2236 2.00000 135 -5.0257 2.00000 136 -4.9683 2.00000 137 -4.9105 2.00000 138 -4.7336 2.00000 139 -4.6944 2.00000 140 -4.6375 2.00000 141 -4.5966 2.00000 142 -4.5159 2.00000 143 -4.3864 2.00000 144 -4.3527 2.00000 145 -4.2627 2.00000 146 -4.2160 2.00000 147 -4.1944 2.00000 148 -4.1409 2.00000 149 -4.1335 2.00000 150 -4.1156 2.00000 151 -4.0013 2.00000 152 -3.9201 2.00000 153 -3.6001 2.00000 154 -3.5973 2.00000 155 -2.7687 2.00000 156 -2.6240 2.00000 157 -2.5732 2.00000 158 -2.4985 1.99923 159 -2.4623 1.98082 160 -2.4018 1.47086 161 -2.3910 1.25558 162 -1.4757 0.00000 163 -1.2864 0.00000 164 -0.3194 0.00000 165 0.0468 0.00000 166 0.6938 0.00000 167 0.7126 0.00000 168 0.8055 0.00000 169 1.2962 0.00000 170 1.3593 0.00000 171 1.4909 0.00000 172 1.8298 0.00000 173 1.8746 0.00000 174 2.2441 0.00000 175 2.2801 0.00000 176 2.3824 0.00000 177 2.5425 0.00000 178 2.6105 0.00000 179 2.9561 0.00000 180 3.0655 0.00000 181 3.1091 0.00000 182 3.1899 0.00000 183 3.2128 0.00000 184 3.3737 0.00000 185 3.5485 0.00000 186 3.5544 0.00000 187 3.6596 0.00000 188 3.6920 0.00000 189 3.7653 0.00000 190 3.8451 0.00000 191 3.9425 0.00000 192 3.9521 0.00000 193 3.9706 0.00000 194 4.0824 0.00000 195 4.2085 0.00000 196 4.2522 0.00000 197 4.2876 0.00000 198 4.2907 0.00000 199 4.3926 0.00000 200 4.4933 0.00000 201 4.5259 0.00000 202 4.5673 0.00000 203 4.7482 0.00000 204 4.7724 0.00000 205 4.9237 0.00000 206 4.9904 0.00000 207 5.0666 0.00000 208 5.1359 0.00000 209 5.1547 0.00000 210 5.1719 0.00000 211 5.2406 0.00000 212 5.2646 0.00000 213 5.3254 0.00000 214 5.4256 0.00000 215 5.4359 0.00000 216 5.5316 0.00000 217 5.5868 0.00000 218 5.6681 0.00000 219 5.6723 0.00000 220 5.7375 0.00000 221 5.7794 0.00000 222 5.8148 0.00000 223 5.8286 0.00000 224 5.9002 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7716 2.00000 2 -27.7656 2.00000 3 -26.4462 2.00000 4 -26.4228 2.00000 5 -26.2966 2.00000 6 -26.2767 2.00000 7 -25.6109 2.00000 8 -25.6097 2.00000 9 -25.0897 2.00000 10 -25.0562 2.00000 11 -24.9788 2.00000 12 -24.9627 2.00000 13 -24.8591 2.00000 14 -24.8534 2.00000 15 -24.6458 2.00000 16 -24.6398 2.00000 17 -23.6943 2.00000 18 -23.6858 2.00000 19 -23.6109 2.00000 20 -23.5695 2.00000 21 -23.5067 2.00000 22 -23.4734 2.00000 23 -22.8261 2.00000 24 -22.7993 2.00000 25 -22.6642 2.00000 26 -22.6508 2.00000 27 -22.2634 2.00000 28 -22.2618 2.00000 29 -22.0838 2.00000 30 -22.0806 2.00000 31 -21.6594 2.00000 32 -21.6115 2.00000 33 -21.5210 2.00000 34 -21.5118 2.00000 35 -20.7422 2.00000 36 -20.7254 2.00000 37 -20.6702 2.00000 38 -20.6485 2.00000 39 -20.5176 2.00000 40 -20.4744 2.00000 41 -14.2928 2.00000 42 -14.2726 2.00000 43 -14.1681 2.00000 44 -14.1296 2.00000 45 -14.0727 2.00000 46 -13.9965 2.00000 47 -13.5234 2.00000 48 -13.5149 2.00000 49 -13.1857 2.00000 50 -13.1460 2.00000 51 -12.9400 2.00000 52 -12.8557 2.00000 53 -12.5732 2.00000 54 -12.3546 2.00000 55 -11.7176 2.00000 56 -11.6061 2.00000 57 -11.5039 2.00000 58 -11.4918 2.00000 59 -11.1365 2.00000 60 -11.0647 2.00000 61 -11.0377 2.00000 62 -10.9914 2.00000 63 -10.8955 2.00000 64 -10.8524 2.00000 65 -10.8476 2.00000 66 -10.7969 2.00000 67 -10.7528 2.00000 68 -10.6686 2.00000 69 -10.5299 2.00000 70 -10.4089 2.00000 71 -10.3269 2.00000 72 -10.3203 2.00000 73 -10.1679 2.00000 74 -10.1601 2.00000 75 -10.0840 2.00000 76 -10.0314 2.00000 77 -9.8763 2.00000 78 -9.8535 2.00000 79 -9.8169 2.00000 80 -9.7274 2.00000 81 -9.6636 2.00000 82 -9.5287 2.00000 83 -9.4037 2.00000 84 -9.3746 2.00000 85 -9.3679 2.00000 86 -9.1915 2.00000 87 -8.8883 2.00000 88 -8.8638 2.00000 89 -8.4160 2.00000 90 -8.3739 2.00000 91 -8.3475 2.00000 92 -8.2784 2.00000 93 -8.1490 2.00000 94 -8.1227 2.00000 95 -8.0881 2.00000 96 -8.0839 2.00000 97 -8.0032 2.00000 98 -7.9512 2.00000 99 -7.9080 2.00000 100 -7.7832 2.00000 101 -7.7400 2.00000 102 -7.6414 2.00000 103 -7.6066 2.00000 104 -7.5966 2.00000 105 -7.5246 2.00000 106 -7.5019 2.00000 107 -7.3768 2.00000 108 -7.3694 2.00000 109 -7.3470 2.00000 110 -7.2930 2.00000 111 -7.2770 2.00000 112 -7.2371 2.00000 113 -7.1402 2.00000 114 -7.0957 2.00000 115 -7.0147 2.00000 116 -6.9837 2.00000 117 -6.9519 2.00000 118 -6.9163 2.00000 119 -6.8193 2.00000 120 -6.7313 2.00000 121 -6.6912 2.00000 122 -6.6423 2.00000 123 -6.4855 2.00000 124 -6.4632 2.00000 125 -6.2698 2.00000 126 -6.2221 2.00000 127 -5.6433 2.00000 128 -5.6320 2.00000 129 -5.4163 2.00000 130 -5.3752 2.00000 131 -5.2934 2.00000 132 -5.2870 2.00000 133 -5.2194 2.00000 134 -5.2155 2.00000 135 -5.0344 2.00000 136 -5.0037 2.00000 137 -4.8350 2.00000 138 -4.8038 2.00000 139 -4.6982 2.00000 140 -4.6422 2.00000 141 -4.5845 2.00000 142 -4.5553 2.00000 143 -4.3880 2.00000 144 -4.3673 2.00000 145 -4.2787 2.00000 146 -4.2780 2.00000 147 -4.2143 2.00000 148 -4.1906 2.00000 149 -4.0981 2.00000 150 -4.0887 2.00000 151 -3.9242 2.00000 152 -3.8966 2.00000 153 -3.6036 2.00000 154 -3.5969 2.00000 155 -2.6116 2.00000 156 -2.5855 2.00000 157 -2.4823 1.99637 158 -2.4655 1.98495 159 -2.4079 1.57747 160 -2.4021 1.47692 161 -2.3949 1.33636 162 -1.5660 0.00000 163 -1.0810 0.00000 164 -0.4968 0.00000 165 -0.3582 0.00000 166 0.0839 0.00000 167 0.4753 0.00000 168 1.0967 0.00000 169 1.4137 0.00000 170 1.6560 0.00000 171 1.8243 0.00000 172 1.9832 0.00000 173 2.3597 0.00000 174 2.3872 0.00000 175 2.4469 0.00000 176 2.5364 0.00000 177 2.7413 0.00000 178 2.7569 0.00000 179 2.8852 0.00000 180 2.9294 0.00000 181 3.0942 0.00000 182 3.1294 0.00000 183 3.3817 0.00000 184 3.4133 0.00000 185 3.4763 0.00000 186 3.5045 0.00000 187 3.5835 0.00000 188 3.7134 0.00000 189 3.7535 0.00000 190 3.7591 0.00000 191 3.8525 0.00000 192 3.9216 0.00000 193 4.0145 0.00000 194 4.0674 0.00000 195 4.1527 0.00000 196 4.1697 0.00000 197 4.3411 0.00000 198 4.3851 0.00000 199 4.4071 0.00000 200 4.4564 0.00000 201 4.5186 0.00000 202 4.5651 0.00000 203 4.6639 0.00000 204 4.6798 0.00000 205 4.7205 0.00000 206 4.7764 0.00000 207 4.9147 0.00000 208 4.9721 0.00000 209 5.1354 0.00000 210 5.1835 0.00000 211 5.2509 0.00000 212 5.2627 0.00000 213 5.3177 0.00000 214 5.3944 0.00000 215 5.5233 0.00000 216 5.5475 0.00000 217 5.5706 0.00000 218 5.5939 0.00000 219 5.6474 0.00000 220 5.6786 0.00000 221 5.7601 0.00000 222 5.8045 0.00000 223 5.8250 0.00000 224 5.9249 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7705 2.00000 2 -27.7705 2.00000 3 -26.4371 2.00000 4 -26.4371 2.00000 5 -26.2847 2.00000 6 -26.2847 2.00000 7 -25.6092 2.00000 8 -25.6092 2.00000 9 -25.0953 2.00000 10 -25.0953 2.00000 11 -24.9385 2.00000 12 -24.9385 2.00000 13 -24.8565 2.00000 14 -24.8565 2.00000 15 -24.6236 2.00000 16 -24.6236 2.00000 17 -23.7174 2.00000 18 -23.7174 2.00000 19 -23.6132 2.00000 20 -23.6132 2.00000 21 -23.4769 2.00000 22 -23.4769 2.00000 23 -22.7717 2.00000 24 -22.7717 2.00000 25 -22.6977 2.00000 26 -22.6977 2.00000 27 -22.2620 2.00000 28 -22.2620 2.00000 29 -22.0788 2.00000 30 -22.0787 2.00000 31 -21.6538 2.00000 32 -21.6538 2.00000 33 -21.4966 2.00000 34 -21.4966 2.00000 35 -20.7392 2.00000 36 -20.7392 2.00000 37 -20.6486 2.00000 38 -20.6486 2.00000 39 -20.5048 2.00000 40 -20.5048 2.00000 41 -14.2978 2.00000 42 -14.2978 2.00000 43 -14.1250 2.00000 44 -14.1250 2.00000 45 -13.9472 2.00000 46 -13.9472 2.00000 47 -13.5069 2.00000 48 -13.5069 2.00000 49 -13.1515 2.00000 50 -13.1515 2.00000 51 -12.8744 2.00000 52 -12.8744 2.00000 53 -12.6265 2.00000 54 -12.6265 2.00000 55 -11.6788 2.00000 56 -11.6788 2.00000 57 -11.3278 2.00000 58 -11.3278 2.00000 59 -11.2802 2.00000 60 -11.2802 2.00000 61 -11.0593 2.00000 62 -11.0593 2.00000 63 -10.9318 2.00000 64 -10.9318 2.00000 65 -10.8705 2.00000 66 -10.8705 2.00000 67 -10.6084 2.00000 68 -10.6084 2.00000 69 -10.4871 2.00000 70 -10.4871 2.00000 71 -10.2608 2.00000 72 -10.2608 2.00000 73 -10.1917 2.00000 74 -10.1917 2.00000 75 -10.0094 2.00000 76 -10.0094 2.00000 77 -9.8971 2.00000 78 -9.8971 2.00000 79 -9.6666 2.00000 80 -9.6666 2.00000 81 -9.6117 2.00000 82 -9.6117 2.00000 83 -9.4406 2.00000 84 -9.4406 2.00000 85 -9.3868 2.00000 86 -9.3868 2.00000 87 -8.8655 2.00000 88 -8.8655 2.00000 89 -8.3759 2.00000 90 -8.3759 2.00000 91 -8.2751 2.00000 92 -8.2751 2.00000 93 -8.1526 2.00000 94 -8.1526 2.00000 95 -7.9619 2.00000 96 -7.9619 2.00000 97 -7.8745 2.00000 98 -7.8745 2.00000 99 -7.8290 2.00000 100 -7.8290 2.00000 101 -7.7484 2.00000 102 -7.7484 2.00000 103 -7.6232 2.00000 104 -7.6232 2.00000 105 -7.5153 2.00000 106 -7.5153 2.00000 107 -7.4100 2.00000 108 -7.4100 2.00000 109 -7.3241 2.00000 110 -7.3241 2.00000 111 -7.2828 2.00000 112 -7.2828 2.00000 113 -7.1487 2.00000 114 -7.1487 2.00000 115 -7.0428 2.00000 116 -7.0428 2.00000 117 -6.9469 2.00000 118 -6.9469 2.00000 119 -6.7468 2.00000 120 -6.7468 2.00000 121 -6.6369 2.00000 122 -6.6369 2.00000 123 -6.4324 2.00000 124 -6.4324 2.00000 125 -6.2680 2.00000 126 -6.2680 2.00000 127 -5.5631 2.00000 128 -5.5631 2.00000 129 -5.3593 2.00000 130 -5.3593 2.00000 131 -5.3214 2.00000 132 -5.3214 2.00000 133 -5.2366 2.00000 134 -5.2366 2.00000 135 -5.0438 2.00000 136 -5.0438 2.00000 137 -4.7738 2.00000 138 -4.7738 2.00000 139 -4.6649 2.00000 140 -4.6649 2.00000 141 -4.5574 2.00000 142 -4.5573 2.00000 143 -4.3496 2.00000 144 -4.3496 2.00000 145 -4.2733 2.00000 146 -4.2733 2.00000 147 -4.1873 2.00000 148 -4.1873 2.00000 149 -4.1230 2.00000 150 -4.1230 2.00000 151 -3.9437 2.00000 152 -3.9437 2.00000 153 -3.5978 2.00000 154 -3.5978 2.00000 155 -2.5952 2.00000 156 -2.5952 2.00000 157 -2.4803 1.99563 158 -2.4803 1.99563 159 -2.4000 1.43841 160 -2.4000 1.43802 161 -2.3720 0.83299 162 -2.3720 0.83298 163 -0.3516 0.00000 164 -0.3516 0.00000 165 0.2009 0.00000 166 0.2009 0.00000 167 0.7040 0.00000 168 0.7040 0.00000 169 1.2181 0.00000 170 1.2181 0.00000 171 1.5079 0.00000 172 1.5079 0.00000 173 2.2627 0.00000 174 2.2627 0.00000 175 2.3614 0.00000 176 2.3615 0.00000 177 2.8727 0.00000 178 2.8727 0.00000 179 2.9380 0.00000 180 2.9380 0.00000 181 3.0939 0.00000 182 3.0939 0.00000 183 3.2759 0.00000 184 3.2759 0.00000 185 3.5301 0.00000 186 3.5301 0.00000 187 3.6663 0.00000 188 3.6663 0.00000 189 3.7647 0.00000 190 3.7648 0.00000 191 3.9160 0.00000 192 3.9160 0.00000 193 4.0927 0.00000 194 4.0927 0.00000 195 4.2161 0.00000 196 4.2162 0.00000 197 4.3469 0.00000 198 4.3470 0.00000 199 4.4178 0.00000 200 4.4178 0.00000 201 4.5667 0.00000 202 4.5669 0.00000 203 4.7184 0.00000 204 4.7185 0.00000 205 4.9346 0.00000 206 4.9346 0.00000 207 5.0170 0.00000 208 5.0170 0.00000 209 5.1545 0.00000 210 5.1545 0.00000 211 5.2257 0.00000 212 5.2258 0.00000 213 5.3252 0.00000 214 5.3253 0.00000 215 5.4317 0.00000 216 5.4317 0.00000 217 5.5060 0.00000 218 5.5061 0.00000 219 5.6272 0.00000 220 5.6272 0.00000 221 5.7665 0.00000 222 5.7665 0.00000 223 5.8578 0.00000 224 5.8579 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7700 2.00000 2 -27.7672 2.00000 3 -26.4492 2.00000 4 -26.4168 2.00000 5 -26.3073 2.00000 6 -26.2691 2.00000 7 -25.6115 2.00000 8 -25.6098 2.00000 9 -25.0789 2.00000 10 -25.0687 2.00000 11 -24.9719 2.00000 12 -24.9657 2.00000 13 -24.8565 2.00000 14 -24.8560 2.00000 15 -24.6465 2.00000 16 -24.6405 2.00000 17 -23.7077 2.00000 18 -23.6686 2.00000 19 -23.6138 2.00000 20 -23.5756 2.00000 21 -23.5024 2.00000 22 -23.4723 2.00000 23 -22.8176 2.00000 24 -22.8086 2.00000 25 -22.6591 2.00000 26 -22.6560 2.00000 27 -22.2642 2.00000 28 -22.2603 2.00000 29 -22.0856 2.00000 30 -22.0804 2.00000 31 -21.6453 2.00000 32 -21.6210 2.00000 33 -21.5344 2.00000 34 -21.5013 2.00000 35 -20.7426 2.00000 36 -20.7262 2.00000 37 -20.6745 2.00000 38 -20.6396 2.00000 39 -20.5293 2.00000 40 -20.4663 2.00000 41 -14.3049 2.00000 42 -14.2853 2.00000 43 -14.1620 2.00000 44 -14.0993 2.00000 45 -14.0947 2.00000 46 -13.9727 2.00000 47 -13.5434 2.00000 48 -13.5020 2.00000 49 -13.2157 2.00000 50 -13.0912 2.00000 51 -12.9854 2.00000 52 -12.8807 2.00000 53 -12.5636 2.00000 54 -12.3019 2.00000 55 -11.6553 2.00000 56 -11.6537 2.00000 57 -11.4508 2.00000 58 -11.3837 2.00000 59 -11.3231 2.00000 60 -11.2294 2.00000 61 -11.0668 2.00000 62 -11.0454 2.00000 63 -10.8684 2.00000 64 -10.8604 2.00000 65 -10.8332 2.00000 66 -10.7988 2.00000 67 -10.6441 2.00000 68 -10.5665 2.00000 69 -10.5183 2.00000 70 -10.3950 2.00000 71 -10.3890 2.00000 72 -10.2663 2.00000 73 -10.1837 2.00000 74 -10.1308 2.00000 75 -10.0520 2.00000 76 -9.9965 2.00000 77 -9.9463 2.00000 78 -9.8844 2.00000 79 -9.7407 2.00000 80 -9.6430 2.00000 81 -9.6148 2.00000 82 -9.5596 2.00000 83 -9.4650 2.00000 84 -9.4049 2.00000 85 -9.3921 2.00000 86 -9.3444 2.00000 87 -8.9856 2.00000 88 -8.7496 2.00000 89 -8.4194 2.00000 90 -8.3814 2.00000 91 -8.3602 2.00000 92 -8.2140 2.00000 93 -8.2068 2.00000 94 -8.1060 2.00000 95 -8.0128 2.00000 96 -7.9852 2.00000 97 -7.9528 2.00000 98 -7.9404 2.00000 99 -7.8386 2.00000 100 -7.8230 2.00000 101 -7.7394 2.00000 102 -7.6950 2.00000 103 -7.6792 2.00000 104 -7.6138 2.00000 105 -7.5507 2.00000 106 -7.5191 2.00000 107 -7.3968 2.00000 108 -7.3931 2.00000 109 -7.3548 2.00000 110 -7.3159 2.00000 111 -7.2730 2.00000 112 -7.1567 2.00000 113 -7.1267 2.00000 114 -7.0822 2.00000 115 -7.0254 2.00000 116 -7.0246 2.00000 117 -7.0011 2.00000 118 -6.8915 2.00000 119 -6.8523 2.00000 120 -6.7230 2.00000 121 -6.6718 2.00000 122 -6.6633 2.00000 123 -6.4125 2.00000 124 -6.4026 2.00000 125 -6.2978 2.00000 126 -6.2912 2.00000 127 -5.6451 2.00000 128 -5.6251 2.00000 129 -5.3886 2.00000 130 -5.3590 2.00000 131 -5.3355 2.00000 132 -5.2812 2.00000 133 -5.2132 2.00000 134 -5.2039 2.00000 135 -5.0632 2.00000 136 -4.9545 2.00000 137 -4.8591 2.00000 138 -4.8247 2.00000 139 -4.6649 2.00000 140 -4.6454 2.00000 141 -4.5763 2.00000 142 -4.5512 2.00000 143 -4.4105 2.00000 144 -4.3844 2.00000 145 -4.3024 2.00000 146 -4.2901 2.00000 147 -4.2249 2.00000 148 -4.1925 2.00000 149 -4.0971 2.00000 150 -4.0192 2.00000 151 -3.9377 2.00000 152 -3.8976 2.00000 153 -3.6348 2.00000 154 -3.5675 2.00000 155 -2.6211 2.00000 156 -2.5826 2.00000 157 -2.4739 1.99238 158 -2.4673 1.98693 159 -2.4061 1.54851 160 -2.4023 1.48003 161 -2.0776 0.00000 162 -2.0185 0.00000 163 -1.0559 0.00000 164 -0.8156 0.00000 165 0.0800 0.00000 166 0.2297 0.00000 167 0.8205 0.00000 168 1.0416 0.00000 169 1.5401 0.00000 170 1.6167 0.00000 171 1.7101 0.00000 172 1.7932 0.00000 173 1.9777 0.00000 174 2.0898 0.00000 175 2.4440 0.00000 176 2.4971 0.00000 177 2.5867 0.00000 178 2.7559 0.00000 179 2.8069 0.00000 180 2.8833 0.00000 181 3.2316 0.00000 182 3.2390 0.00000 183 3.3297 0.00000 184 3.3721 0.00000 185 3.5824 0.00000 186 3.6343 0.00000 187 3.6685 0.00000 188 3.7419 0.00000 189 3.7789 0.00000 190 3.8089 0.00000 191 3.8831 0.00000 192 3.9805 0.00000 193 4.0121 0.00000 194 4.0558 0.00000 195 4.1743 0.00000 196 4.2800 0.00000 197 4.4079 0.00000 198 4.4637 0.00000 199 4.4784 0.00000 200 4.5077 0.00000 201 4.5586 0.00000 202 4.6329 0.00000 203 4.7347 0.00000 204 4.7428 0.00000 205 4.7906 0.00000 206 4.8386 0.00000 207 4.9012 0.00000 208 4.9588 0.00000 209 5.0638 0.00000 210 5.0767 0.00000 211 5.1775 0.00000 212 5.1994 0.00000 213 5.3641 0.00000 214 5.4234 0.00000 215 5.4512 0.00000 216 5.4904 0.00000 217 5.5023 0.00000 218 5.6157 0.00000 219 5.6249 0.00000 220 5.7457 0.00000 221 5.7780 0.00000 222 5.7969 0.00000 223 5.8463 0.00000 224 5.8648 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.002 -0.000 0.000 0.006 -0.001 9.673 30.906 0.000 0.011 -0.002 0.000 0.025 -0.004 0.000 0.000 6.946 0.001 -0.000 10.372 0.001 -0.001 0.002 0.011 0.001 6.946 0.000 0.001 10.372 0.001 -0.000 -0.002 -0.000 0.000 6.945 -0.001 0.001 10.371 0.000 0.000 10.372 0.001 -0.001 14.579 0.002 -0.002 0.006 0.025 0.001 10.372 0.001 0.002 14.579 0.001 -0.001 -0.004 -0.001 0.001 10.371 -0.002 0.001 14.576 -0.001 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.000 0.001 0.000 0.010 0.000 0.000 0.011 0.000 0.000 0.001 0.000 -0.002 0.009 0.000 -0.002 0.011 -0.001 -0.002 0.001 0.001 -0.001 0.001 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.927 -0.047 0.000 -0.061 0.006 -0.000 0.008 -0.001 0.007 0.008 -0.004 -0.004 0.013 -0.047 0.003 -0.000 0.003 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.104 0.003 0.004 -0.012 -0.000 -0.000 -0.006 -0.000 -0.003 -0.002 -0.012 -0.061 0.003 0.003 0.108 -0.003 -0.000 -0.012 0.000 -0.003 -0.004 -0.004 0.014 -0.012 0.006 -0.001 0.004 -0.003 0.120 -0.000 0.000 -0.013 -0.008 -0.002 0.010 -0.026 0.002 -0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.008 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.002 0.001 -0.001 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.001 0.000 -0.001 0.003 -0.000 0.007 -0.000 -0.006 -0.003 -0.008 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.008 -0.000 -0.000 -0.004 -0.002 0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.004 0.000 -0.003 -0.004 0.010 0.000 0.001 -0.001 0.003 0.003 0.020 -0.012 0.011 -0.004 0.000 -0.002 0.014 -0.026 0.000 -0.002 0.003 0.011 0.005 -0.012 0.047 -0.001 0.013 -0.000 -0.012 -0.012 0.002 0.001 0.001 -0.000 0.012 0.014 0.011 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289800 Edisp (eV): -4.96421 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77440.74657 77537.11113-83786.90561 -313.70992 1104.73913 425.12467 Hartree 82373.35113 82658.39254-76570.61623 -163.07978 508.15546 212.39937 E(xc) -1468.72067 -1470.36105 -1470.70760 -0.88514 3.34429 1.01227 Local ************************156086.66752 439.57590 -1455.49654 -577.53829 n-local -845.52020 -845.33285 -848.89497 0.18669 5.55202 1.02089 augment 208.06148 214.07962 214.31773 2.41669 -10.43026 -3.99995 Kinetic 6076.50790 6159.50266 6164.80450 34.18325 -154.79103 -57.69878 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74249 -6.90814 -6.08813 0.05702 0.18825 0.01570 ------------------------------------------------------------------------------------- Total 4.26800 1.76226 -4.68414 -1.25529 1.26133 0.33587 in kB 3.68415 1.52119 -4.04336 -1.08357 1.08878 0.28993 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.114E+01 -.247E+01 0.142E+03 -.929E+00 0.246E+01 -.143E+03 -.214E+00 -.192E-01 0.212E+01 -.131E-03 0.633E-04 -.226E-02 0.114E+01 -.247E+01 0.142E+03 -.929E+00 0.246E+01 -.143E+03 -.214E+00 -.192E-01 0.212E+01 -.448E-04 -.113E-03 -.229E-02 -.264E+01 0.185E+01 -.284E+03 0.205E+01 -.157E+01 0.282E+03 0.703E+00 -.255E+00 0.239E+01 -.380E-05 0.173E-04 -.750E-03 -.264E+01 0.185E+01 -.284E+03 0.205E+01 -.157E+01 0.282E+03 0.703E+00 -.255E+00 0.239E+01 -.354E-05 0.185E-04 -.749E-03 -.282E+01 -.137E+02 -.262E+03 0.228E+01 0.142E+02 0.260E+03 0.787E+00 -.708E-01 0.270E+01 0.201E-03 -.149E-03 -.557E-02 0.866E+01 0.151E+02 0.987E+03 -.909E+01 -.154E+02 -.991E+03 0.538E+00 0.655E+00 0.424E+01 0.318E-02 0.159E-02 -.166E-02 -.282E+01 -.137E+02 -.262E+03 0.228E+01 0.142E+02 0.260E+03 0.787E+00 -.708E-01 0.270E+01 0.193E-03 -.167E-03 -.559E-02 0.866E+01 0.151E+02 0.987E+03 -.909E+01 -.154E+02 -.991E+03 0.538E+00 0.655E+00 0.424E+01 0.149E-02 0.522E-03 -.782E-03 -.149E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.378E+03 -.284E+02 0.272E+02 -.780E+01 0.415E-03 -.966E-03 -.556E-02 0.218E+03 -.169E+03 0.110E+04 -.250E+03 0.200E+03 -.112E+04 0.322E+02 -.311E+02 0.146E+02 0.899E-03 -.264E-03 -.596E-03 -.149E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.378E+03 -.284E+02 0.272E+02 -.780E+01 0.411E-03 -.948E-03 -.554E-02 0.218E+03 -.169E+03 0.110E+04 -.250E+03 0.200E+03 -.112E+04 0.322E+02 -.311E+02 0.146E+02 0.204E-02 -.110E-02 -.211E-03 0.166E+01 -.148E+03 -.657E+03 -.181E+01 0.175E+03 0.685E+03 0.184E+00 -.264E+02 -.279E+02 0.229E-03 -.350E-03 -.507E-02 -.923E+01 0.211E+03 0.127E+04 0.113E+02 -.247E+03 -.130E+04 -.206E+01 0.352E+02 0.386E+02 0.859E-03 0.247E-02 0.212E-02 0.166E+01 -.148E+03 -.657E+03 -.181E+01 0.175E+03 0.685E+03 0.184E+00 -.264E+02 -.279E+02 0.229E-03 -.346E-03 -.506E-02 -.923E+01 0.211E+03 0.127E+04 0.113E+02 -.247E+03 -.130E+04 -.206E+01 0.352E+02 0.386E+02 0.411E-03 0.153E-02 0.201E-02 -.621E+02 -.112E+03 0.247E+03 0.723E+02 0.131E+03 -.288E+03 -.103E+02 -.186E+02 0.412E+02 0.411E-03 0.110E-03 -.782E-02 0.651E+02 0.112E+03 0.549E+03 -.730E+02 -.128E+03 -.516E+03 0.778E+01 0.156E+02 -.331E+02 0.102E-02 0.113E-02 -.523E-02 -.621E+02 -.112E+03 0.247E+03 0.723E+02 0.131E+03 -.288E+03 -.103E+02 -.186E+02 0.412E+02 0.364E-03 0.582E-04 -.788E-02 0.651E+02 0.112E+03 0.549E+03 -.730E+02 -.128E+03 -.516E+03 0.778E+01 0.156E+02 -.331E+02 0.173E-03 0.754E-04 -.414E-02 0.209E+03 0.100E+03 -.238E+03 -.247E+03 -.121E+03 0.236E+03 0.382E+02 0.204E+02 0.222E+01 -.137E-02 -.121E-02 -.630E-02 -.269E+03 -.997E+02 0.995E+03 0.308E+03 0.118E+03 -.997E+03 -.393E+02 -.183E+02 0.195E+01 -.193E-02 -.177E-02 -.260E-02 0.209E+03 0.100E+03 -.238E+03 -.247E+03 -.121E+03 0.236E+03 0.382E+02 0.204E+02 0.222E+01 -.137E-02 -.123E-02 -.635E-02 -.269E+03 -.997E+02 0.995E+03 0.308E+03 0.118E+03 -.997E+03 -.393E+02 -.183E+02 0.195E+01 -.124E-02 -.106E-02 -.248E-02 -.175E+02 -.340E+02 0.212E+03 0.205E+01 0.395E+02 -.246E+03 0.150E+02 -.507E+01 0.345E+02 -.104E-02 0.172E-02 -.604E-02 0.267E+02 0.417E+02 0.605E+03 -.178E+02 -.503E+02 -.574E+03 -.875E+01 0.831E+01 -.307E+02 0.928E-03 0.285E-03 -.533E-02 -.175E+02 -.340E+02 0.212E+03 0.205E+01 0.395E+02 -.246E+03 0.150E+02 -.507E+01 0.345E+02 -.108E-02 0.162E-02 -.603E-02 0.267E+02 0.417E+02 0.605E+03 -.178E+02 -.503E+02 -.574E+03 -.875E+01 0.831E+01 -.307E+02 0.135E-02 -.681E-03 -.545E-02 -.381E+02 0.412E+02 0.236E+02 0.745E+02 -.571E+02 -.286E+02 -.363E+02 0.162E+02 0.514E+01 0.273E-03 0.157E-02 -.669E-02 0.357E+02 -.553E+02 0.770E+03 -.632E+02 0.645E+02 -.758E+03 0.273E+02 -.938E+01 -.117E+02 -.121E-02 -.162E-02 -.541E-02 -.381E+02 0.412E+02 0.236E+02 0.745E+02 -.571E+02 -.286E+02 -.363E+02 0.162E+02 0.514E+01 0.231E-03 0.162E-02 -.674E-02 0.357E+02 -.553E+02 0.770E+03 -.632E+02 0.645E+02 -.758E+03 0.273E+02 -.938E+01 -.117E+02 -.122E-02 0.252E-03 -.510E-02 0.532E+02 -.730E+01 0.261E+03 -.750E+02 0.356E+02 -.262E+03 0.215E+02 -.283E+02 0.159E+01 0.119E-02 0.593E-03 -.652E-02 -.521E+02 0.102E+02 0.540E+03 0.605E+02 -.418E+02 -.535E+03 -.878E+01 0.313E+02 -.469E+01 0.253E-03 -.329E-03 -.789E-02 0.532E+02 -.730E+01 0.261E+03 -.750E+02 0.356E+02 -.262E+03 0.215E+02 -.283E+02 0.159E+01 0.134E-02 0.445E-03 -.721E-02 -.521E+02 0.102E+02 0.540E+03 0.605E+02 -.418E+02 -.535E+03 -.878E+01 0.313E+02 -.469E+01 0.924E-03 -.530E-03 -.689E-02 -.807E+01 0.861E+01 -.791E+03 0.639E+00 -.105E+02 0.823E+03 0.706E+01 0.191E+01 -.317E+02 -.180E-02 0.220E-03 -.250E-02 -.274E+02 0.417E+01 -.972E+03 0.150E+02 -.182E+00 0.936E+03 0.124E+02 -.400E+01 0.363E+02 -.903E-03 0.190E-03 -.203E-02 -.807E+01 0.861E+01 -.791E+03 0.639E+00 -.105E+02 0.823E+03 0.706E+01 0.191E+01 -.317E+02 -.181E-02 0.231E-03 -.249E-02 -.274E+02 0.417E+01 -.972E+03 0.150E+02 -.182E+00 0.936E+03 0.124E+02 -.400E+01 0.363E+02 -.904E-03 0.189E-03 -.202E-02 -.643E+01 0.328E+01 -.746E+03 0.317E+02 -.202E+02 0.748E+03 -.253E+02 0.167E+02 -.135E+01 0.181E-02 0.603E-04 -.390E-02 -.266E+01 0.984E+00 -.103E+04 0.381E+02 0.887E+01 0.103E+04 -.351E+02 -.101E+02 -.422E+01 0.614E-03 0.254E-03 -.185E-02 -.643E+01 0.328E+01 -.746E+03 0.317E+02 -.202E+02 0.748E+03 -.253E+02 0.167E+02 -.135E+01 0.181E-02 0.475E-04 -.390E-02 -.266E+01 0.984E+00 -.103E+04 0.381E+02 0.887E+01 0.103E+04 -.351E+02 -.101E+02 -.422E+01 0.614E-03 0.257E-03 -.185E-02 -.150E+01 -.215E+02 -.106E+04 0.223E+01 0.201E+02 0.102E+04 -.787E+00 0.150E+01 0.394E+02 0.310E-03 -.554E-03 -.830E-04 -.861E+01 0.160E+02 -.542E+03 0.103E+02 -.182E+02 0.572E+03 -.161E+01 0.203E+01 -.302E+02 0.111E-03 0.802E-03 -.386E-02 -.150E+01 -.215E+02 -.106E+04 0.223E+01 0.201E+02 0.102E+04 -.787E+00 0.150E+01 0.394E+02 0.309E-03 -.555E-03 -.828E-04 -.861E+01 0.160E+02 -.542E+03 0.103E+02 -.182E+02 0.572E+03 -.161E+01 0.203E+01 -.302E+02 0.112E-03 0.807E-03 -.386E-02 0.743E+00 -.324E+02 -.478E+02 -.237E+01 0.365E+02 0.536E+02 0.175E+01 -.440E+01 -.626E+01 -.598E-04 0.428E-04 -.107E-02 0.133E+01 0.286E+02 0.184E+03 0.376E+00 -.327E+02 -.191E+03 -.181E+01 0.396E+01 0.617E+01 0.522E-05 0.175E-03 -.428E-03 0.743E+00 -.324E+02 -.478E+02 -.237E+01 0.365E+02 0.536E+02 0.175E+01 -.440E+01 -.626E+01 -.632E-04 0.408E-04 -.107E-02 0.133E+01 0.286E+02 0.184E+03 0.376E+00 -.327E+02 -.191E+03 -.181E+01 0.396E+01 0.617E+01 0.150E-03 -.340E-04 -.518E-03 -.509E+02 0.240E+02 0.159E+02 0.575E+02 -.290E+02 -.146E+02 -.640E+01 0.491E+01 -.135E+01 0.611E-04 0.328E-05 -.108E-02 0.436E+02 -.216E+02 0.126E+03 -.498E+02 0.269E+02 -.128E+03 0.573E+01 -.496E+01 0.181E+01 0.116E-03 0.144E-03 -.865E-03 -.509E+02 0.240E+02 0.159E+02 0.575E+02 -.290E+02 -.146E+02 -.640E+01 0.491E+01 -.135E+01 0.530E-04 -.150E-04 -.109E-02 0.436E+02 -.216E+02 0.126E+03 -.498E+02 0.269E+02 -.128E+03 0.573E+01 -.496E+01 0.181E+01 0.104E-03 -.350E-04 -.789E-03 0.475E+02 0.255E+02 0.301E+02 -.544E+02 -.293E+02 -.317E+02 0.690E+01 0.372E+01 0.158E+01 0.188E-04 0.631E-04 -.117E-02 -.395E+02 -.326E+02 0.125E+03 0.466E+02 0.372E+02 -.125E+03 -.660E+01 -.439E+01 -.443E-01 -.103E-03 -.121E-03 -.790E-03 0.475E+02 0.255E+02 0.301E+02 -.544E+02 -.293E+02 -.317E+02 0.690E+01 0.372E+01 0.158E+01 0.166E-04 0.766E-04 -.118E-02 -.395E+02 -.326E+02 0.125E+03 0.466E+02 0.372E+02 -.125E+03 -.660E+01 -.439E+01 -.443E-01 -.108E-04 0.988E-04 -.858E-03 0.205E+02 -.429E+02 -.369E+02 -.221E+02 0.494E+02 0.401E+02 0.166E+01 -.685E+01 -.345E+01 0.279E-04 0.162E-05 -.108E-02 -.143E+02 0.311E+02 0.188E+03 0.154E+02 -.376E+02 -.193E+03 -.101E+01 0.625E+01 0.479E+01 -.118E-03 -.536E-03 -.598E-03 0.205E+02 -.429E+02 -.369E+02 -.221E+02 0.494E+02 0.401E+02 0.166E+01 -.685E+01 -.345E+01 0.237E-04 0.151E-05 -.109E-02 -.143E+02 0.311E+02 0.188E+03 0.154E+02 -.376E+02 -.193E+03 -.101E+01 0.625E+01 0.479E+01 -.763E-04 -.243E-04 -.522E-03 -.328E+02 0.220E+02 -.202E+02 0.382E+02 -.241E+02 0.259E+02 -.542E+01 0.206E+01 -.595E+01 -.508E-04 0.113E-04 -.121E-02 0.124E+02 -.198E+02 0.165E+03 -.161E+02 0.216E+02 -.171E+03 0.382E+01 -.184E+01 0.633E+01 -.221E-03 -.301E-04 -.120E-02 -.328E+02 0.220E+02 -.202E+02 0.382E+02 -.241E+02 0.259E+02 -.542E+01 0.206E+01 -.595E+01 -.522E-04 0.482E-05 -.128E-02 0.124E+02 -.198E+02 0.165E+03 -.161E+02 0.216E+02 -.171E+03 0.382E+01 -.184E+01 0.633E+01 0.827E-05 -.708E-04 -.871E-03 0.114E+02 0.469E+02 0.998E+02 -.122E+02 -.525E+02 -.105E+03 0.832E+00 0.546E+01 0.525E+01 0.708E-04 0.791E-05 -.114E-02 -.215E+02 -.593E+02 0.432E+02 0.236E+02 0.665E+02 -.385E+02 -.190E+01 -.693E+01 -.468E+01 -.283E-04 -.130E-03 -.131E-02 0.114E+02 0.469E+02 0.998E+02 -.122E+02 -.525E+02 -.105E+03 0.832E+00 0.546E+01 0.525E+01 0.134E-03 0.441E-04 -.129E-02 -.215E+02 -.593E+02 0.432E+02 0.236E+02 0.665E+02 -.385E+02 -.190E+01 -.693E+01 -.468E+01 0.290E-04 -.119E-03 -.121E-02 0.263E+02 -.280E+02 -.592E+02 -.291E+02 0.327E+02 0.537E+02 0.280E+01 -.445E+01 0.528E+01 -.115E-03 -.413E-04 -.596E-03 0.294E+02 0.515E+02 -.232E+03 -.325E+02 -.559E+02 0.237E+03 0.320E+01 0.474E+01 -.531E+01 -.970E-04 -.141E-04 0.238E-03 0.263E+02 -.280E+02 -.592E+02 -.291E+02 0.327E+02 0.537E+02 0.280E+01 -.445E+01 0.528E+01 -.116E-03 -.383E-04 -.596E-03 0.294E+02 0.515E+02 -.232E+03 -.325E+02 -.559E+02 0.237E+03 0.320E+01 0.474E+01 -.531E+01 -.972E-04 -.145E-04 0.239E-03 -.423E+02 0.214E+02 -.931E+02 0.483E+02 -.246E+02 0.897E+02 -.560E+01 0.318E+01 0.308E+01 -.144E-03 0.914E-05 -.592E-03 -.712E+02 -.356E+02 -.203E+03 0.775E+02 0.388E+02 0.206E+03 -.645E+01 -.335E+01 -.292E+01 0.114E-03 0.760E-04 0.111E-03 -.423E+02 0.214E+02 -.931E+02 0.483E+02 -.246E+02 0.897E+02 -.560E+01 0.318E+01 0.308E+01 -.146E-03 0.114E-04 -.590E-03 -.712E+02 -.356E+02 -.203E+03 0.775E+02 0.388E+02 0.206E+03 -.645E+01 -.335E+01 -.292E+01 0.114E-03 0.762E-04 0.112E-03 0.419E+02 0.104E+02 -.763E+02 -.479E+02 -.129E+02 0.719E+02 0.566E+01 0.242E+01 0.421E+01 0.175E-03 0.152E-04 -.670E-03 0.715E+02 -.315E+02 -.210E+03 -.784E+02 0.345E+02 0.214E+03 0.676E+01 -.300E+01 -.364E+01 -.527E-04 0.249E-04 0.107E-03 0.419E+02 0.104E+02 -.763E+02 -.479E+02 -.129E+02 0.719E+02 0.566E+01 0.242E+01 0.421E+01 0.173E-03 0.129E-04 -.671E-03 0.715E+02 -.315E+02 -.210E+03 -.784E+02 0.345E+02 0.214E+03 0.676E+01 -.300E+01 -.364E+01 -.528E-04 0.249E-04 0.106E-03 0.134E+02 -.609E+02 -.156E+03 -.150E+02 0.689E+02 0.159E+03 0.149E+01 -.771E+01 -.297E+01 0.125E-03 0.195E-04 -.522E-03 0.127E+02 0.500E+02 -.130E+03 -.144E+02 -.561E+02 0.126E+03 0.170E+01 0.615E+01 0.384E+01 -.107E-04 0.463E-04 -.310E-03 0.134E+02 -.609E+02 -.156E+03 -.150E+02 0.689E+02 0.159E+03 0.149E+01 -.771E+01 -.297E+01 0.125E-03 0.168E-04 -.522E-03 0.127E+02 0.500E+02 -.130E+03 -.144E+02 -.561E+02 0.126E+03 0.170E+01 0.615E+01 0.384E+01 -.111E-04 0.475E-04 -.310E-03 0.687E+02 -.973E+01 -.227E+03 -.753E+02 0.105E+02 0.231E+03 0.659E+01 -.819E+00 -.453E+01 -.103E-03 -.282E-04 0.600E-03 0.403E+02 0.623E+01 -.287E+02 -.471E+02 -.716E+01 0.242E+02 0.665E+01 0.855E+00 0.428E+01 0.880E-04 0.575E-04 -.747E-03 0.687E+02 -.973E+01 -.227E+03 -.753E+02 0.105E+02 0.231E+03 0.659E+01 -.819E+00 -.453E+01 -.103E-03 -.285E-04 0.600E-03 0.403E+02 0.623E+01 -.287E+02 -.471E+02 -.716E+01 0.242E+02 0.665E+01 0.855E+00 0.428E+01 0.878E-04 0.591E-04 -.746E-03 -.673E+02 -.618E+01 -.230E+03 0.739E+02 0.658E+01 0.235E+03 -.651E+01 -.416E+00 -.493E+01 0.140E-03 -.192E-04 0.595E-03 -.380E+02 0.361E+01 -.286E+02 0.444E+02 -.397E+01 0.239E+02 -.625E+01 0.321E+00 0.456E+01 -.660E-04 0.423E-04 -.775E-03 -.673E+02 -.618E+01 -.230E+03 0.739E+02 0.658E+01 0.235E+03 -.651E+01 -.416E+00 -.493E+01 0.140E-03 -.189E-04 0.595E-03 -.380E+02 0.361E+01 -.286E+02 0.444E+02 -.397E+01 0.239E+02 -.625E+01 0.321E+00 0.456E+01 -.665E-04 0.407E-04 -.776E-03 ----------------------------------------------------------------------------------------------- 0.511E+02 -.406E+02 -.976E+02 -.611E-12 -.333E-12 -.281E-12 -.511E+02 0.406E+02 0.979E+02 0.881E-02 0.478E-02 -.213E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00385 -0.00271 15.16124 0.004948 -0.033364 0.516736 3.60139 4.94759 15.16124 0.004948 -0.033364 0.516736 6.76051 8.94026 21.11488 0.102216 0.019289 0.450302 3.15528 3.98997 21.11488 0.102216 0.019289 0.450302 3.21738 8.13238 18.26594 0.248041 0.408979 0.162087 3.97991 1.77225 12.35917 0.116561 0.348378 0.071704 6.82262 3.18208 18.26594 0.248041 0.408979 0.162087 0.37468 6.72254 12.35917 0.116561 0.348378 0.071704 0.67785 2.18144 18.61402 0.099619 -0.068637 0.174766 6.54377 7.74208 12.07628 0.022428 -0.073811 0.223688 4.28308 7.13174 18.61402 0.099619 -0.068637 0.174766 2.93854 2.79179 12.07628 0.022428 -0.073811 0.223688 3.18032 9.16135 19.37573 0.035890 0.011866 0.070045 4.03496 0.76724 11.30212 -0.014914 -0.071472 0.114757 6.78556 4.21106 19.37573 0.035890 0.011866 0.070045 0.42972 5.71753 11.30212 -0.014914 -0.071472 0.114757 3.54506 8.77160 16.97456 -0.110174 -0.127784 0.314187 3.68736 1.12718 13.72313 -0.112237 -0.011612 0.039269 7.15029 3.82130 16.97456 -0.110174 -0.127784 0.314187 0.08213 6.07748 13.72313 -0.112237 -0.011612 0.039269 1.89841 7.46059 18.20318 -0.239151 -0.130289 0.132155 5.30686 2.46149 12.51303 0.059570 0.005449 0.113060 5.50365 2.51029 18.20318 -0.239151 -0.130289 0.132155 1.70162 7.41178 12.51303 0.059570 0.005449 0.113060 1.57255 0.69526 16.39515 -0.404882 0.371706 0.317065 5.59918 9.18164 14.20553 0.223955 -0.352906 -0.033754 5.17779 5.64556 16.39515 -0.404882 0.371706 0.317065 1.99394 4.23135 14.20553 0.223955 -0.352906 -0.033754 2.39810 4.96846 17.02140 0.133950 0.313613 0.197729 4.87427 4.86778 13.67824 -0.195912 -0.123992 -0.062092 6.00333 0.01816 17.02140 0.133950 0.313613 0.197729 1.26903 9.81807 13.67824 -0.195912 -0.123992 -0.062092 0.36013 7.90730 15.81152 -0.223224 0.055557 0.016068 6.75345 1.95697 14.83279 -0.361881 -0.244878 -0.217178 3.96536 2.95701 15.81152 -0.223224 0.055557 0.016068 3.14822 6.90727 14.83279 -0.361881 -0.244878 -0.217178 1.08062 0.33504 20.53472 -0.388211 0.038564 0.204497 1.06988 7.61370 22.04236 -0.003574 -0.001677 0.152439 4.68586 5.28533 20.53472 -0.388211 0.038564 0.204497 4.67512 2.66341 22.04236 -0.003574 -0.001677 0.152439 1.73299 5.25215 20.56636 0.025455 -0.281900 -0.012749 1.78284 2.60592 22.06863 0.327864 -0.194615 -0.185204 5.33823 0.30186 20.56636 0.025455 -0.281900 -0.012749 5.38808 7.55621 22.06863 0.327864 -0.194615 -0.185204 3.18508 5.12308 22.98549 -0.054654 0.053207 0.097391 3.18544 2.79563 19.56639 0.094520 -0.129457 -0.031340 6.79031 0.17279 22.98549 -0.054654 0.053207 0.097391 6.79067 7.74592 19.56639 0.094520 -0.129457 -0.031340 1.37116 1.23184 17.19985 0.095341 -0.270677 -0.413817 5.83646 8.66828 13.38360 -0.076992 -0.092316 -0.049578 4.97640 6.18214 17.19985 0.095341 -0.270677 -0.413817 2.23122 3.71799 13.38360 -0.076992 -0.092316 -0.049578 2.33342 0.11410 16.58775 0.162822 -0.079835 -0.032521 4.88036 9.81054 13.96031 -0.378080 0.318136 -0.138037 5.93866 5.06440 16.58775 0.162822 -0.079835 -0.032521 1.27513 4.86025 13.96031 -0.378080 0.318136 -0.138037 1.53575 4.53133 16.84106 0.002163 -0.074778 -0.069111 5.70174 5.39807 13.67721 0.481802 0.218017 -0.050483 5.14099 9.48162 16.84106 0.002163 -0.074778 -0.069111 2.09650 0.44778 13.67721 0.481802 0.218017 -0.050483 2.16783 5.82788 17.44978 0.067169 -0.282700 -0.223703 5.01481 4.09097 13.09105 0.091252 -0.165471 -0.212668 5.77307 0.87758 17.44978 0.067169 -0.282700 -0.223703 1.40957 9.04126 13.09105 0.091252 -0.165471 -0.212668 1.00071 7.64775 16.49654 0.052703 -0.016615 -0.203392 6.24946 2.21952 14.01478 0.024287 -0.048696 -0.127257 4.60595 2.69746 16.49654 0.052703 -0.016615 -0.203392 2.64422 7.16981 14.01478 0.024287 -0.048696 -0.127257 0.27490 7.18012 15.13662 0.047997 -0.060070 -0.139342 6.95506 2.74622 15.35303 0.174560 0.261661 0.018920 3.88014 2.22983 15.13662 0.047997 -0.060070 -0.139342 3.34983 7.69652 15.35303 0.174560 0.261661 0.018920 0.71076 0.92807 19.81757 0.058171 0.227924 -0.197918 0.68630 7.01770 22.73476 0.076051 0.321289 -0.136991 4.31599 5.87836 19.81757 0.058171 0.227924 -0.197918 4.29153 2.06741 22.73476 0.076051 0.321289 -0.136991 1.86462 9.79031 20.09018 0.393706 -0.108781 -0.222833 1.87802 8.02577 22.43463 -0.141549 -0.131065 -0.013642 5.46986 4.84001 20.09018 0.393706 -0.108781 -0.222833 5.48325 3.07547 22.43463 -0.141549 -0.131065 -0.013642 0.96457 4.94165 20.01043 -0.277336 -0.049278 -0.152325 0.97323 2.94751 22.48763 -0.149518 0.020873 0.025963 4.56981 -0.00864 20.01043 -0.277336 -0.049278 -0.152325 4.57847 7.89781 22.48763 -0.149518 0.020873 0.025963 1.54634 6.14144 20.90951 -0.102146 0.330172 -0.029355 1.52821 1.78338 21.55634 0.027126 0.098457 0.003375 5.15158 1.19114 20.90951 -0.102146 0.330172 -0.029355 5.13345 6.73367 21.55634 0.027126 0.098457 0.003375 2.39171 5.22221 23.55481 -0.004928 -0.075850 -0.031926 2.36789 2.69249 19.02586 -0.218111 -0.069790 -0.218881 5.99695 0.27191 23.55481 -0.004928 -0.075850 -0.031926 5.97313 7.64278 19.02586 -0.218111 -0.069790 -0.218881 0.34604 0.21994 23.59212 0.068084 -0.025779 -0.022474 0.37358 7.70845 18.97325 0.139225 -0.025041 -0.187632 3.95128 5.17023 23.59212 0.068084 -0.025779 -0.022474 3.97882 2.75816 18.97325 0.139225 -0.025041 -0.187632 ----------------------------------------------------------------------------------- total drift: -0.002441 0.002858 0.003679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.0081797271 eV energy without entropy= -500.9431469464 energy(sigma->0) = -500.97566334 d Force = 0.3030479E-01[-0.498E-02, 0.656E-01] d Energy = 0.2997976E-01 0.325E-03 d Force =-0.3834226E+02[-0.383E+02,-0.384E+02] d Ewald =-0.3834277E+02 0.505E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6271094E-01 (-0.8579834E+00) number of electron 320.0000002 magnetization augmentation part 24.3643313 magnetization free energy = -0.496106682777E+03 energy without entropy= -0.496048505345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3166652E+00 (-0.2893895E-01) number of electron 320.0000001 magnetization augmentation part 23.9781907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1269 0.1269 free energy = -0.496423347978E+03 energy without entropy= -0.496359138439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3068386E+00 (-0.1046235E-01) number of electron 320.0000002 magnetization augmentation part 24.2979811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4661 0.8026 0.1296 free energy = -0.496116509389E+03 energy without entropy= -0.496050139453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5484991E-02 (-0.3060159E-02) number of electron 320.0000002 magnetization augmentation part 24.3282331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3583 0.8319 0.1243 0.1186 free energy = -0.496121994380E+03 energy without entropy= -0.496061379212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1042617E-02 (-0.1004914E-01) number of electron 320.0000002 magnetization augmentation part 24.3287481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4873 1.0566 0.7056 0.1303 0.0566 free energy = -0.496120951763E+03 energy without entropy= -0.496059566846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2978331E-02 (-0.1595036E-02) number of electron 320.0000002 magnetization augmentation part 24.3206922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 1.7814 0.8952 0.3768 0.1303 0.0564 free energy = -0.496117973433E+03 energy without entropy= -0.496053281360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2364107E-03 (-0.4952155E-03) number of electron 320.0000002 magnetization augmentation part 24.3127516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7627 2.3523 0.9086 0.7959 0.3328 0.1303 0.0563 free energy = -0.496117737022E+03 energy without entropy= -0.496052484471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2890079E-04 (-0.8085715E-04) number of electron 320.0000002 magnetization augmentation part 24.3309567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 2.4387 0.8894 0.8894 0.5939 0.1302 0.3312 0.0563 free energy = -0.496117765923E+03 energy without entropy= -0.496054567903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3104228E-04 (-0.1251038E-04) number of electron 320.0000002 magnetization augmentation part 24.3080428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7573 2.4366 1.0016 1.0016 0.7187 0.3870 0.3260 0.1302 0.0563 free energy = -0.496117796965E+03 energy without entropy= -0.496052010900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1086182E-03 (-0.4371458E-05) number of electron 320.0000002 magnetization augmentation part 24.3277748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 2.6458 1.2744 1.2744 0.6760 0.6760 0.1302 0.0563 0.3619 0.3132 free energy = -0.496117688347E+03 energy without entropy= -0.496053984753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3741725E-04 (-0.2152791E-05) number of electron 320.0000002 magnetization augmentation part 24.3150405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 2.5869 1.6164 1.2385 0.8365 0.8365 0.5472 0.1302 0.0563 0.3483 0.3003 free energy = -0.496117650930E+03 energy without entropy= -0.496052525961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2831760E-04 (-0.7381389E-06) number of electron 320.0000002 magnetization augmentation part 24.3217306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 2.7051 1.7880 1.1555 0.9548 0.9548 0.6657 0.5692 0.1302 0.0563 0.3458 0.2983 free energy = -0.496117622612E+03 energy without entropy= -0.496053200705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1816577E-05 (-0.2814338E-06) number of electron 320.0000002 magnetization augmentation part 24.3217306 magnetization free energy = -0.496117620795E+03 energy without entropy= -0.496053058195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1744 2 -41.1744 3 -44.6048 4 -44.6048 5 -99.3958 6 -96.3814 7 -99.3958 8 -96.3813 9 -79.1390 10 -76.2683 11 -79.1390 12 -76.2684 13 -79.1464 14 -76.1276 15 -79.1464 16 -76.1276 17 -78.7929 18 -76.3631 19 -78.7929 20 -76.3631 21 -79.0622 22 -76.3677 23 -79.0622 24 -76.3678 25 -78.0553 26 -76.9357 27 -78.0553 28 -76.9357 29 -78.0980 30 -76.7736 31 -78.0980 32 -76.7737 33 -77.6041 34 -77.4465 35 -77.6041 36 -77.4465 37 -80.4563 38 -81.8777 39 -80.4563 40 -81.8777 41 -80.3330 42 -80.9961 43 -80.3330 44 -80.9961 45 -81.7118 46 -79.9727 47 -81.7118 48 -79.9727 49 -41.8852 50 -40.1155 51 -41.8852 52 -40.1155 53 -41.8308 54 -40.2881 55 -41.8308 56 -40.2880 57 -41.7224 58 -40.1410 59 -41.7224 60 -40.1410 61 -41.9138 62 -40.2111 63 -41.9138 64 -40.2111 65 -41.6982 66 -40.5216 67 -41.6982 68 -40.5216 69 -40.7228 70 -41.4567 71 -40.7228 72 -41.4567 73 -43.5354 74 -45.3214 75 -43.5354 76 -45.3214 77 -43.3243 78 -45.3561 79 -43.3243 80 -45.3561 81 -43.2704 82 -44.9107 83 -43.2704 84 -44.9107 85 -44.1893 86 -44.0549 87 -44.1893 88 -44.0549 89 -45.3532 90 -43.2933 91 -45.3532 92 -43.2933 93 -45.3819 94 -43.1507 95 -45.3819 96 -43.1507 E-fermi : -2.3716 XC(G=0): -4.4301 alpha+bet : -3.1374 Fermi energy: -2.3716353987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7842 2.00000 2 -27.7722 2.00000 3 -26.4679 2.00000 4 -26.4230 2.00000 5 -26.3139 2.00000 6 -26.2757 2.00000 7 -25.6035 2.00000 8 -25.6011 2.00000 9 -25.1054 2.00000 10 -25.0516 2.00000 11 -24.9250 2.00000 12 -24.9040 2.00000 13 -24.8830 2.00000 14 -24.8718 2.00000 15 -24.5836 2.00000 16 -24.5670 2.00000 17 -23.7175 2.00000 18 -23.6950 2.00000 19 -23.6316 2.00000 20 -23.5783 2.00000 21 -23.5240 2.00000 22 -23.4782 2.00000 23 -22.8299 2.00000 24 -22.7668 2.00000 25 -22.7318 2.00000 26 -22.7147 2.00000 27 -22.2645 2.00000 28 -22.2612 2.00000 29 -22.0703 2.00000 30 -22.0642 2.00000 31 -21.6716 2.00000 32 -21.5879 2.00000 33 -21.4852 2.00000 34 -21.4488 2.00000 35 -20.7540 2.00000 36 -20.7222 2.00000 37 -20.6850 2.00000 38 -20.6452 2.00000 39 -20.5622 2.00000 40 -20.4672 2.00000 41 -14.3131 2.00000 42 -14.2829 2.00000 43 -14.1390 2.00000 44 -14.1183 2.00000 45 -14.0654 2.00000 46 -13.7957 2.00000 47 -13.4959 2.00000 48 -13.4762 2.00000 49 -13.1010 2.00000 50 -13.0912 2.00000 51 -13.0242 2.00000 52 -12.8362 2.00000 53 -12.6887 2.00000 54 -12.4916 2.00000 55 -11.7732 2.00000 56 -11.5735 2.00000 57 -11.4664 2.00000 58 -11.3466 2.00000 59 -11.2114 2.00000 60 -11.1639 2.00000 61 -11.0323 2.00000 62 -11.0169 2.00000 63 -10.9607 2.00000 64 -10.9554 2.00000 65 -10.8750 2.00000 66 -10.8292 2.00000 67 -10.7021 2.00000 68 -10.5977 2.00000 69 -10.4854 2.00000 70 -10.3476 2.00000 71 -10.3404 2.00000 72 -10.2166 2.00000 73 -10.1541 2.00000 74 -10.1160 2.00000 75 -10.0673 2.00000 76 -10.0208 2.00000 77 -9.9869 2.00000 78 -9.8104 2.00000 79 -9.7482 2.00000 80 -9.7227 2.00000 81 -9.6437 2.00000 82 -9.5553 2.00000 83 -9.5115 2.00000 84 -9.3811 2.00000 85 -9.3507 2.00000 86 -9.1037 2.00000 87 -8.8729 2.00000 88 -8.8243 2.00000 89 -8.4212 2.00000 90 -8.3685 2.00000 91 -8.3671 2.00000 92 -8.2478 2.00000 93 -8.1526 2.00000 94 -8.0968 2.00000 95 -8.0796 2.00000 96 -8.0631 2.00000 97 -7.9962 2.00000 98 -7.9199 2.00000 99 -7.8406 2.00000 100 -7.8007 2.00000 101 -7.6722 2.00000 102 -7.6291 2.00000 103 -7.5654 2.00000 104 -7.5620 2.00000 105 -7.4808 2.00000 106 -7.4595 2.00000 107 -7.4455 2.00000 108 -7.3970 2.00000 109 -7.3958 2.00000 110 -7.2850 2.00000 111 -7.2664 2.00000 112 -7.1715 2.00000 113 -7.1448 2.00000 114 -7.1321 2.00000 115 -7.0608 2.00000 116 -7.0064 2.00000 117 -6.9655 2.00000 118 -6.9025 2.00000 119 -6.8528 2.00000 120 -6.6937 2.00000 121 -6.6562 2.00000 122 -6.6468 2.00000 123 -6.5158 2.00000 124 -6.4011 2.00000 125 -6.2451 2.00000 126 -6.1991 2.00000 127 -5.5640 2.00000 128 -5.5548 2.00000 129 -5.3834 2.00000 130 -5.3778 2.00000 131 -5.3213 2.00000 132 -5.3113 2.00000 133 -5.2369 2.00000 134 -5.2366 2.00000 135 -5.0381 2.00000 136 -4.9760 2.00000 137 -4.9158 2.00000 138 -4.7366 2.00000 139 -4.6987 2.00000 140 -4.6416 2.00000 141 -4.6011 2.00000 142 -4.5218 2.00000 143 -4.3859 2.00000 144 -4.3467 2.00000 145 -4.2638 2.00000 146 -4.2155 2.00000 147 -4.1951 2.00000 148 -4.1389 2.00000 149 -4.1309 2.00000 150 -4.1169 2.00000 151 -3.9956 2.00000 152 -3.9207 2.00000 153 -3.5861 2.00000 154 -3.5832 2.00000 155 -2.7596 2.00000 156 -2.6244 2.00000 157 -2.5741 2.00000 158 -2.4923 1.99936 159 -2.4555 1.98232 160 -2.3949 1.48988 161 -2.3829 1.25016 162 -1.4666 0.00000 163 -1.2776 0.00000 164 -0.3166 0.00000 165 0.0504 0.00000 166 0.7068 0.00000 167 0.7168 0.00000 168 0.8150 0.00000 169 1.2985 0.00000 170 1.3593 0.00000 171 1.4961 0.00000 172 1.8459 0.00000 173 1.8853 0.00000 174 2.2559 0.00000 175 2.2802 0.00000 176 2.3947 0.00000 177 2.5515 0.00000 178 2.6181 0.00000 179 2.9615 0.00000 180 3.0814 0.00000 181 3.1121 0.00000 182 3.1898 0.00000 183 3.2310 0.00000 184 3.3843 0.00000 185 3.5546 0.00000 186 3.5652 0.00000 187 3.6633 0.00000 188 3.7031 0.00000 189 3.7798 0.00000 190 3.8535 0.00000 191 3.9557 0.00000 192 3.9599 0.00000 193 3.9780 0.00000 194 4.0887 0.00000 195 4.2181 0.00000 196 4.2625 0.00000 197 4.2902 0.00000 198 4.3006 0.00000 199 4.4035 0.00000 200 4.5010 0.00000 201 4.5282 0.00000 202 4.5620 0.00000 203 4.7485 0.00000 204 4.7708 0.00000 205 4.9294 0.00000 206 4.9902 0.00000 207 5.0715 0.00000 208 5.1363 0.00000 209 5.1544 0.00000 210 5.1843 0.00000 211 5.2344 0.00000 212 5.2721 0.00000 213 5.3284 0.00000 214 5.4266 0.00000 215 5.4514 0.00000 216 5.5413 0.00000 217 5.5860 0.00000 218 5.6724 0.00000 219 5.6733 0.00000 220 5.7466 0.00000 221 5.7935 0.00000 222 5.8175 0.00000 223 5.8238 0.00000 224 5.9065 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7793 2.00000 2 -27.7733 2.00000 3 -26.4569 2.00000 4 -26.4346 2.00000 5 -26.3034 2.00000 6 -26.2845 2.00000 7 -25.6043 2.00000 8 -25.6030 2.00000 9 -25.0741 2.00000 10 -25.0408 2.00000 11 -24.9523 2.00000 12 -24.9372 2.00000 13 -24.8800 2.00000 14 -24.8744 2.00000 15 -24.5994 2.00000 16 -24.5937 2.00000 17 -23.6814 2.00000 18 -23.6740 2.00000 19 -23.6134 2.00000 20 -23.5708 2.00000 21 -23.5197 2.00000 22 -23.4863 2.00000 23 -22.8530 2.00000 24 -22.8256 2.00000 25 -22.6910 2.00000 26 -22.6775 2.00000 27 -22.2636 2.00000 28 -22.2622 2.00000 29 -22.0727 2.00000 30 -22.0697 2.00000 31 -21.6360 2.00000 32 -21.5868 2.00000 33 -21.4929 2.00000 34 -21.4826 2.00000 35 -20.7460 2.00000 36 -20.7274 2.00000 37 -20.6863 2.00000 38 -20.6619 2.00000 39 -20.5246 2.00000 40 -20.4795 2.00000 41 -14.2958 2.00000 42 -14.2776 2.00000 43 -14.1658 2.00000 44 -14.1273 2.00000 45 -14.0720 2.00000 46 -13.9951 2.00000 47 -13.5014 2.00000 48 -13.4944 2.00000 49 -13.1745 2.00000 50 -13.1329 2.00000 51 -12.9311 2.00000 52 -12.8499 2.00000 53 -12.5515 2.00000 54 -12.3322 2.00000 55 -11.7108 2.00000 56 -11.5972 2.00000 57 -11.4988 2.00000 58 -11.4858 2.00000 59 -11.1304 2.00000 60 -11.0653 2.00000 61 -11.0390 2.00000 62 -10.9848 2.00000 63 -10.8904 2.00000 64 -10.8490 2.00000 65 -10.8362 2.00000 66 -10.7948 2.00000 67 -10.7469 2.00000 68 -10.6633 2.00000 69 -10.5213 2.00000 70 -10.4022 2.00000 71 -10.3224 2.00000 72 -10.3169 2.00000 73 -10.1575 2.00000 74 -10.1491 2.00000 75 -10.0707 2.00000 76 -10.0158 2.00000 77 -9.8750 2.00000 78 -9.8498 2.00000 79 -9.8126 2.00000 80 -9.7238 2.00000 81 -9.6453 2.00000 82 -9.5054 2.00000 83 -9.3856 2.00000 84 -9.3602 2.00000 85 -9.3388 2.00000 86 -9.1769 2.00000 87 -8.8844 2.00000 88 -8.8607 2.00000 89 -8.4155 2.00000 90 -8.3747 2.00000 91 -8.3464 2.00000 92 -8.2764 2.00000 93 -8.1418 2.00000 94 -8.1130 2.00000 95 -8.0903 2.00000 96 -8.0832 2.00000 97 -8.0000 2.00000 98 -7.9481 2.00000 99 -7.9046 2.00000 100 -7.7818 2.00000 101 -7.7384 2.00000 102 -7.6411 2.00000 103 -7.5983 2.00000 104 -7.5857 2.00000 105 -7.5225 2.00000 106 -7.5042 2.00000 107 -7.3697 2.00000 108 -7.3649 2.00000 109 -7.3456 2.00000 110 -7.2858 2.00000 111 -7.2737 2.00000 112 -7.2327 2.00000 113 -7.1311 2.00000 114 -7.0832 2.00000 115 -6.9954 2.00000 116 -6.9843 2.00000 117 -6.9441 2.00000 118 -6.8925 2.00000 119 -6.8285 2.00000 120 -6.7365 2.00000 121 -6.6947 2.00000 122 -6.6426 2.00000 123 -6.4797 2.00000 124 -6.4496 2.00000 125 -6.2527 2.00000 126 -6.2006 2.00000 127 -5.6426 2.00000 128 -5.6315 2.00000 129 -5.4141 2.00000 130 -5.3730 2.00000 131 -5.2879 2.00000 132 -5.2844 2.00000 133 -5.2321 2.00000 134 -5.2245 2.00000 135 -5.0437 2.00000 136 -5.0114 2.00000 137 -4.8379 2.00000 138 -4.8073 2.00000 139 -4.7026 2.00000 140 -4.6474 2.00000 141 -4.5897 2.00000 142 -4.5605 2.00000 143 -4.3880 2.00000 144 -4.3643 2.00000 145 -4.2782 2.00000 146 -4.2781 2.00000 147 -4.2133 2.00000 148 -4.1896 2.00000 149 -4.0960 2.00000 150 -4.0864 2.00000 151 -3.9201 2.00000 152 -3.8949 2.00000 153 -3.5908 2.00000 154 -3.5842 2.00000 155 -2.6121 2.00000 156 -2.5863 2.00000 157 -2.4759 1.99681 158 -2.4587 1.98619 159 -2.4008 1.59015 160 -2.3944 1.47966 161 -2.3857 1.30993 162 -1.5559 0.00000 163 -1.0728 0.00000 164 -0.4929 0.00000 165 -0.3527 0.00000 166 0.0923 0.00000 167 0.4816 0.00000 168 1.1022 0.00000 169 1.4208 0.00000 170 1.6592 0.00000 171 1.8331 0.00000 172 1.9869 0.00000 173 2.3692 0.00000 174 2.3970 0.00000 175 2.4528 0.00000 176 2.5433 0.00000 177 2.7569 0.00000 178 2.7619 0.00000 179 2.8916 0.00000 180 2.9327 0.00000 181 3.1014 0.00000 182 3.1375 0.00000 183 3.3986 0.00000 184 3.4165 0.00000 185 3.4907 0.00000 186 3.5183 0.00000 187 3.5880 0.00000 188 3.7188 0.00000 189 3.7630 0.00000 190 3.7653 0.00000 191 3.8593 0.00000 192 3.9419 0.00000 193 4.0265 0.00000 194 4.0811 0.00000 195 4.1607 0.00000 196 4.1784 0.00000 197 4.3465 0.00000 198 4.3882 0.00000 199 4.4181 0.00000 200 4.4611 0.00000 201 4.5265 0.00000 202 4.5636 0.00000 203 4.6712 0.00000 204 4.6819 0.00000 205 4.7167 0.00000 206 4.7853 0.00000 207 4.9183 0.00000 208 4.9775 0.00000 209 5.1420 0.00000 210 5.1893 0.00000 211 5.2514 0.00000 212 5.2689 0.00000 213 5.3247 0.00000 214 5.3925 0.00000 215 5.5280 0.00000 216 5.5556 0.00000 217 5.5776 0.00000 218 5.5970 0.00000 219 5.6569 0.00000 220 5.6838 0.00000 221 5.7654 0.00000 222 5.8121 0.00000 223 5.8264 0.00000 224 5.9325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7783 2.00000 2 -27.7783 2.00000 3 -26.4481 2.00000 4 -26.4481 2.00000 5 -26.2922 2.00000 6 -26.2922 2.00000 7 -25.6026 2.00000 8 -25.6026 2.00000 9 -25.0788 2.00000 10 -25.0788 2.00000 11 -24.9136 2.00000 12 -24.9136 2.00000 13 -24.8774 2.00000 14 -24.8774 2.00000 15 -24.5755 2.00000 16 -24.5755 2.00000 17 -23.7048 2.00000 18 -23.7048 2.00000 19 -23.6188 2.00000 20 -23.6188 2.00000 21 -23.4884 2.00000 22 -23.4884 2.00000 23 -22.7984 2.00000 24 -22.7984 2.00000 25 -22.7239 2.00000 26 -22.7239 2.00000 27 -22.2624 2.00000 28 -22.2624 2.00000 29 -22.0678 2.00000 30 -22.0678 2.00000 31 -21.6296 2.00000 32 -21.6296 2.00000 33 -21.4681 2.00000 34 -21.4681 2.00000 35 -20.7437 2.00000 36 -20.7437 2.00000 37 -20.6615 2.00000 38 -20.6615 2.00000 39 -20.5112 2.00000 40 -20.5112 2.00000 41 -14.3017 2.00000 42 -14.3017 2.00000 43 -14.1217 2.00000 44 -14.1217 2.00000 45 -13.9473 2.00000 46 -13.9473 2.00000 47 -13.4857 2.00000 48 -13.4857 2.00000 49 -13.1369 2.00000 50 -13.1369 2.00000 51 -12.8573 2.00000 52 -12.8573 2.00000 53 -12.6146 2.00000 54 -12.6146 2.00000 55 -11.6707 2.00000 56 -11.6707 2.00000 57 -11.3244 2.00000 58 -11.3244 2.00000 59 -11.2764 2.00000 60 -11.2764 2.00000 61 -11.0548 2.00000 62 -11.0548 2.00000 63 -10.9298 2.00000 64 -10.9298 2.00000 65 -10.8633 2.00000 66 -10.8633 2.00000 67 -10.6083 2.00000 68 -10.6083 2.00000 69 -10.4795 2.00000 70 -10.4795 2.00000 71 -10.2571 2.00000 72 -10.2571 2.00000 73 -10.1828 2.00000 74 -10.1828 2.00000 75 -9.9983 2.00000 76 -9.9983 2.00000 77 -9.8885 2.00000 78 -9.8885 2.00000 79 -9.6553 2.00000 80 -9.6553 2.00000 81 -9.6072 2.00000 82 -9.6072 2.00000 83 -9.4286 2.00000 84 -9.4286 2.00000 85 -9.3509 2.00000 86 -9.3509 2.00000 87 -8.8616 2.00000 88 -8.8616 2.00000 89 -8.3767 2.00000 90 -8.3767 2.00000 91 -8.2743 2.00000 92 -8.2743 2.00000 93 -8.1433 2.00000 94 -8.1433 2.00000 95 -7.9614 2.00000 96 -7.9614 2.00000 97 -7.8716 2.00000 98 -7.8716 2.00000 99 -7.8243 2.00000 100 -7.8243 2.00000 101 -7.7442 2.00000 102 -7.7441 2.00000 103 -7.6169 2.00000 104 -7.6169 2.00000 105 -7.5122 2.00000 106 -7.5122 2.00000 107 -7.4072 2.00000 108 -7.4072 2.00000 109 -7.3226 2.00000 110 -7.3226 2.00000 111 -7.2785 2.00000 112 -7.2785 2.00000 113 -7.1404 2.00000 114 -7.1404 2.00000 115 -7.0375 2.00000 116 -7.0375 2.00000 117 -6.9260 2.00000 118 -6.9260 2.00000 119 -6.7513 2.00000 120 -6.7513 2.00000 121 -6.6385 2.00000 122 -6.6385 2.00000 123 -6.4195 2.00000 124 -6.4195 2.00000 125 -6.2521 2.00000 126 -6.2521 2.00000 127 -5.5597 2.00000 128 -5.5597 2.00000 129 -5.3568 2.00000 130 -5.3568 2.00000 131 -5.3186 2.00000 132 -5.3186 2.00000 133 -5.2468 2.00000 134 -5.2468 2.00000 135 -5.0524 2.00000 136 -5.0524 2.00000 137 -4.7780 2.00000 138 -4.7780 2.00000 139 -4.6686 2.00000 140 -4.6686 2.00000 141 -4.5627 2.00000 142 -4.5626 2.00000 143 -4.3478 2.00000 144 -4.3478 2.00000 145 -4.2710 2.00000 146 -4.2710 2.00000 147 -4.1880 2.00000 148 -4.1880 2.00000 149 -4.1221 2.00000 150 -4.1221 2.00000 151 -3.9417 2.00000 152 -3.9416 2.00000 153 -3.5836 2.00000 154 -3.5836 2.00000 155 -2.5958 2.00000 156 -2.5958 2.00000 157 -2.4738 1.99613 158 -2.4737 1.99612 159 -2.3926 1.44659 160 -2.3926 1.44633 161 -2.3631 0.80936 162 -2.3631 0.80936 163 -0.3464 0.00000 164 -0.3464 0.00000 165 0.2092 0.00000 166 0.2092 0.00000 167 0.7129 0.00000 168 0.7129 0.00000 169 1.2214 0.00000 170 1.2214 0.00000 171 1.5141 0.00000 172 1.5141 0.00000 173 2.2694 0.00000 174 2.2694 0.00000 175 2.3691 0.00000 176 2.3691 0.00000 177 2.8789 0.00000 178 2.8789 0.00000 179 2.9485 0.00000 180 2.9486 0.00000 181 3.1032 0.00000 182 3.1032 0.00000 183 3.2847 0.00000 184 3.2847 0.00000 185 3.5443 0.00000 186 3.5443 0.00000 187 3.6747 0.00000 188 3.6747 0.00000 189 3.7738 0.00000 190 3.7739 0.00000 191 3.9281 0.00000 192 3.9281 0.00000 193 4.1070 0.00000 194 4.1070 0.00000 195 4.2210 0.00000 196 4.2210 0.00000 197 4.3509 0.00000 198 4.3510 0.00000 199 4.4294 0.00000 200 4.4294 0.00000 201 4.5634 0.00000 202 4.5636 0.00000 203 4.7218 0.00000 204 4.7218 0.00000 205 4.9344 0.00000 206 4.9345 0.00000 207 5.0186 0.00000 208 5.0186 0.00000 209 5.1526 0.00000 210 5.1527 0.00000 211 5.2236 0.00000 212 5.2236 0.00000 213 5.3291 0.00000 214 5.3291 0.00000 215 5.4353 0.00000 216 5.4354 0.00000 217 5.5146 0.00000 218 5.5147 0.00000 219 5.6316 0.00000 220 5.6316 0.00000 221 5.7731 0.00000 222 5.7732 0.00000 223 5.8647 0.00000 224 5.8647 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7778 2.00000 2 -27.7749 2.00000 3 -26.4599 2.00000 4 -26.4289 2.00000 5 -26.3137 2.00000 6 -26.2770 2.00000 7 -25.6048 2.00000 8 -25.6032 2.00000 9 -25.0656 2.00000 10 -25.0505 2.00000 11 -24.9443 2.00000 12 -24.9420 2.00000 13 -24.8774 2.00000 14 -24.8770 2.00000 15 -24.6001 2.00000 16 -24.5942 2.00000 17 -23.6955 2.00000 18 -23.6551 2.00000 19 -23.6168 2.00000 20 -23.5785 2.00000 21 -23.5150 2.00000 22 -23.4845 2.00000 23 -22.8446 2.00000 24 -22.8349 2.00000 25 -22.6857 2.00000 26 -22.6827 2.00000 27 -22.2647 2.00000 28 -22.2604 2.00000 29 -22.0746 2.00000 30 -22.0692 2.00000 31 -21.6223 2.00000 32 -21.5959 2.00000 33 -21.5067 2.00000 34 -21.4719 2.00000 35 -20.7459 2.00000 36 -20.7301 2.00000 37 -20.6920 2.00000 38 -20.6481 2.00000 39 -20.5406 2.00000 40 -20.4694 2.00000 41 -14.3073 2.00000 42 -14.2897 2.00000 43 -14.1589 2.00000 44 -14.0988 2.00000 45 -14.0961 2.00000 46 -13.9692 2.00000 47 -13.5225 2.00000 48 -13.4804 2.00000 49 -13.2033 2.00000 50 -13.0757 2.00000 51 -12.9839 2.00000 52 -12.8703 2.00000 53 -12.5415 2.00000 54 -12.2800 2.00000 55 -11.6468 2.00000 56 -11.6452 2.00000 57 -11.4450 2.00000 58 -11.3805 2.00000 59 -11.3249 2.00000 60 -11.2255 2.00000 61 -11.0593 2.00000 62 -11.0448 2.00000 63 -10.8623 2.00000 64 -10.8492 2.00000 65 -10.8276 2.00000 66 -10.7880 2.00000 67 -10.6414 2.00000 68 -10.5608 2.00000 69 -10.5148 2.00000 70 -10.3907 2.00000 71 -10.3871 2.00000 72 -10.2614 2.00000 73 -10.1740 2.00000 74 -10.1229 2.00000 75 -10.0399 2.00000 76 -9.9826 2.00000 77 -9.9404 2.00000 78 -9.8819 2.00000 79 -9.7336 2.00000 80 -9.6395 2.00000 81 -9.5974 2.00000 82 -9.5468 2.00000 83 -9.4298 2.00000 84 -9.3809 2.00000 85 -9.3732 2.00000 86 -9.3365 2.00000 87 -8.9818 2.00000 88 -8.7473 2.00000 89 -8.4203 2.00000 90 -8.3807 2.00000 91 -8.3600 2.00000 92 -8.2114 2.00000 93 -8.1936 2.00000 94 -8.1001 2.00000 95 -8.0111 2.00000 96 -7.9827 2.00000 97 -7.9482 2.00000 98 -7.9402 2.00000 99 -7.8409 2.00000 100 -7.8215 2.00000 101 -7.7352 2.00000 102 -7.6899 2.00000 103 -7.6744 2.00000 104 -7.6095 2.00000 105 -7.5441 2.00000 106 -7.5130 2.00000 107 -7.3919 2.00000 108 -7.3893 2.00000 109 -7.3513 2.00000 110 -7.3121 2.00000 111 -7.2672 2.00000 112 -7.1539 2.00000 113 -7.1150 2.00000 114 -7.0768 2.00000 115 -7.0229 2.00000 116 -7.0139 2.00000 117 -6.9911 2.00000 118 -6.8725 2.00000 119 -6.8511 2.00000 120 -6.7278 2.00000 121 -6.6727 2.00000 122 -6.6724 2.00000 123 -6.3969 2.00000 124 -6.3936 2.00000 125 -6.2778 2.00000 126 -6.2751 2.00000 127 -5.6449 2.00000 128 -5.6235 2.00000 129 -5.3837 2.00000 130 -5.3567 2.00000 131 -5.3348 2.00000 132 -5.2796 2.00000 133 -5.2228 2.00000 134 -5.2151 2.00000 135 -5.0682 2.00000 136 -4.9625 2.00000 137 -4.8643 2.00000 138 -4.8274 2.00000 139 -4.6689 2.00000 140 -4.6498 2.00000 141 -4.5813 2.00000 142 -4.5557 2.00000 143 -4.4140 2.00000 144 -4.3799 2.00000 145 -4.2995 2.00000 146 -4.2864 2.00000 147 -4.2252 2.00000 148 -4.1946 2.00000 149 -4.0974 2.00000 150 -4.0186 2.00000 151 -3.9340 2.00000 152 -3.8941 2.00000 153 -3.6175 2.00000 154 -3.5580 2.00000 155 -2.6219 2.00000 156 -2.5828 2.00000 157 -2.4677 1.99344 158 -2.4605 1.98805 159 -2.3986 1.55481 160 -2.3948 1.48815 161 -2.0672 0.00000 162 -2.0106 0.00000 163 -1.0468 0.00000 164 -0.8109 0.00000 165 0.0858 0.00000 166 0.2337 0.00000 167 0.8313 0.00000 168 1.0502 0.00000 169 1.5495 0.00000 170 1.6220 0.00000 171 1.7154 0.00000 172 1.7999 0.00000 173 1.9836 0.00000 174 2.0956 0.00000 175 2.4491 0.00000 176 2.5017 0.00000 177 2.5913 0.00000 178 2.7603 0.00000 179 2.8167 0.00000 180 2.8917 0.00000 181 3.2403 0.00000 182 3.2488 0.00000 183 3.3380 0.00000 184 3.3858 0.00000 185 3.5928 0.00000 186 3.6411 0.00000 187 3.6812 0.00000 188 3.7519 0.00000 189 3.7930 0.00000 190 3.8192 0.00000 191 3.8931 0.00000 192 3.9875 0.00000 193 4.0208 0.00000 194 4.0660 0.00000 195 4.1793 0.00000 196 4.2903 0.00000 197 4.4107 0.00000 198 4.4713 0.00000 199 4.4882 0.00000 200 4.5145 0.00000 201 4.5633 0.00000 202 4.6435 0.00000 203 4.7387 0.00000 204 4.7469 0.00000 205 4.7974 0.00000 206 4.8456 0.00000 207 4.9034 0.00000 208 4.9666 0.00000 209 5.0706 0.00000 210 5.0802 0.00000 211 5.1850 0.00000 212 5.2036 0.00000 213 5.3664 0.00000 214 5.4259 0.00000 215 5.4562 0.00000 216 5.4881 0.00000 217 5.5057 0.00000 218 5.6227 0.00000 219 5.6299 0.00000 220 5.7460 0.00000 221 5.7744 0.00000 222 5.8058 0.00000 223 5.8474 0.00000 224 5.8631 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.002 -0.000 0.000 0.006 -0.001 9.673 30.907 0.000 0.011 -0.002 0.000 0.025 -0.004 0.000 0.000 6.944 0.001 -0.000 10.371 0.001 -0.001 0.002 0.011 0.001 6.944 0.000 0.001 10.371 0.001 -0.000 -0.002 -0.000 0.000 6.944 -0.001 0.001 10.369 0.000 0.000 10.371 0.001 -0.001 14.577 0.002 -0.002 0.006 0.025 0.001 10.371 0.001 0.002 14.577 0.001 -0.001 -0.004 -0.001 0.001 10.369 -0.002 0.001 14.574 -0.001 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.000 0.001 0.000 0.010 0.000 0.000 0.011 0.000 0.000 0.001 0.000 -0.002 0.009 0.000 -0.002 0.011 -0.001 -0.002 0.001 0.001 -0.001 0.001 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.924 -0.047 0.000 -0.059 0.006 -0.000 0.008 -0.001 0.006 0.008 -0.004 -0.003 0.012 -0.047 0.003 -0.000 0.003 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.104 0.003 0.003 -0.012 -0.000 -0.000 -0.006 -0.000 -0.003 -0.002 -0.012 -0.059 0.003 0.003 0.107 -0.002 -0.000 -0.012 0.000 -0.003 -0.004 -0.004 0.014 -0.012 0.006 -0.001 0.003 -0.002 0.119 -0.000 0.000 -0.013 -0.008 -0.002 0.010 -0.025 0.003 -0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.008 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.001 0.000 -0.001 0.003 -0.000 0.006 -0.000 -0.006 -0.003 -0.008 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.008 -0.000 -0.000 -0.004 -0.002 0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.004 0.000 -0.003 -0.004 0.010 0.000 0.000 -0.001 0.003 0.003 0.019 -0.012 0.011 -0.003 0.000 -0.002 0.014 -0.025 0.000 -0.002 0.003 0.011 0.005 -0.012 0.047 -0.001 0.012 -0.000 -0.012 -0.012 0.003 0.001 0.001 -0.000 0.012 0.014 0.011 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289826 Edisp (eV): -4.96279 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77466.85250 77560.35921-83812.20696 -311.49234 1101.41932 427.61260 Hartree 82399.68624 82682.54890-76594.98287 -161.20650 507.53634 213.46630 E(xc) -1468.79995 -1470.46444 -1470.81243 -0.87427 3.32884 1.02139 Local ************************156136.34798 435.86862 -1452.40718 -580.70730 n-local -845.65501 -845.45769 -849.02583 0.05218 5.54164 1.02084 augment 208.10220 214.14743 214.38286 2.38448 -10.37881 -4.03399 Kinetic 6076.83404 6160.15252 6165.56500 33.85247 -154.11393 -58.24856 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74145 -6.91091 -6.09083 0.05829 0.19267 0.01780 ------------------------------------------------------------------------------------- Total 4.12640 2.12364 -4.08442 -1.35706 1.11888 0.14909 in kB 3.56192 1.83313 -3.52568 -1.17141 0.96582 0.12869 external pressure = 0.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E+01 -.255E+01 0.142E+03 -.962E+00 0.253E+01 -.144E+03 -.228E+00 -.320E-01 0.205E+01 0.150E-04 0.553E-04 0.341E-02 0.119E+01 -.255E+01 0.142E+03 -.962E+00 0.253E+01 -.144E+03 -.228E+00 -.320E-01 0.205E+01 0.256E-04 0.280E-03 0.344E-02 -.265E+01 0.184E+01 -.283E+03 0.206E+01 -.156E+01 0.281E+03 0.696E+00 -.293E+00 0.238E+01 0.101E-03 0.292E-05 0.385E-02 -.265E+01 0.184E+01 -.283E+03 0.206E+01 -.156E+01 0.281E+03 0.696E+00 -.293E+00 0.238E+01 0.101E-03 0.805E-05 0.385E-02 -.247E+01 -.130E+02 -.263E+03 0.191E+01 0.135E+02 0.261E+03 0.749E+00 -.168E+00 0.279E+01 -.563E-04 -.116E-03 0.105E-01 0.744E+01 0.144E+02 0.987E+03 -.797E+01 -.148E+02 -.992E+03 0.697E+00 0.683E+00 0.428E+01 0.202E-02 -.142E-02 0.939E-02 -.247E+01 -.130E+02 -.263E+03 0.191E+01 0.135E+02 0.261E+03 0.749E+00 -.168E+00 0.279E+01 -.535E-04 -.610E-04 0.106E-01 0.744E+01 0.144E+02 0.987E+03 -.797E+01 -.148E+02 -.992E+03 0.697E+00 0.683E+00 0.428E+01 0.852E-03 -.130E-02 0.765E-02 -.148E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.378E+03 -.284E+02 0.272E+02 -.772E+01 -.257E-03 -.202E-03 0.104E-01 0.218E+03 -.170E+03 0.110E+04 -.251E+03 0.201E+03 -.112E+04 0.324E+02 -.312E+02 0.146E+02 -.136E-02 0.138E-02 0.141E-02 -.148E+03 0.135E+03 -.370E+03 0.177E+03 -.162E+03 0.378E+03 -.284E+02 0.272E+02 -.772E+01 -.243E-03 -.202E-03 0.103E-01 0.218E+03 -.170E+03 0.110E+04 -.251E+03 0.201E+03 -.112E+04 0.324E+02 -.312E+02 0.146E+02 -.223E-02 0.316E-02 0.160E-02 0.183E+01 -.148E+03 -.658E+03 -.202E+01 0.175E+03 0.686E+03 0.226E+00 -.264E+02 -.279E+02 -.205E-03 -.573E-03 0.114E-01 -.940E+01 0.212E+03 0.127E+04 0.114E+02 -.247E+03 -.131E+04 -.202E+01 0.353E+02 0.387E+02 0.618E-03 -.269E-02 -.396E-02 0.183E+01 -.148E+03 -.658E+03 -.202E+01 0.175E+03 0.686E+03 0.226E+00 -.264E+02 -.279E+02 -.203E-03 -.528E-03 0.114E-01 -.940E+01 0.212E+03 0.127E+04 0.114E+02 -.247E+03 -.131E+04 -.202E+01 0.353E+02 0.387E+02 0.251E-03 -.886E-03 -.304E-02 -.621E+02 -.112E+03 0.247E+03 0.723E+02 0.131E+03 -.289E+03 -.103E+02 -.186E+02 0.414E+02 0.187E-03 0.419E-03 0.844E-02 0.652E+02 0.113E+03 0.548E+03 -.732E+02 -.129E+03 -.515E+03 0.785E+01 0.157E+02 -.331E+02 -.728E-03 -.310E-02 0.138E-01 -.621E+02 -.112E+03 0.247E+03 0.723E+02 0.131E+03 -.289E+03 -.103E+02 -.186E+02 0.414E+02 0.179E-03 0.606E-03 0.848E-02 0.652E+02 0.113E+03 0.548E+03 -.732E+02 -.129E+03 -.515E+03 0.785E+01 0.157E+02 -.331E+02 -.629E-03 -.207E-02 0.121E-01 0.208E+03 0.101E+03 -.238E+03 -.247E+03 -.121E+03 0.236E+03 0.381E+02 0.204E+02 0.230E+01 -.731E-04 -.316E-03 0.984E-02 -.269E+03 -.994E+02 0.995E+03 0.308E+03 0.118E+03 -.997E+03 -.392E+02 -.183E+02 0.191E+01 0.372E-02 0.145E-02 0.423E-02 0.208E+03 0.101E+03 -.238E+03 -.247E+03 -.121E+03 0.236E+03 0.381E+02 0.204E+02 0.230E+01 -.502E-04 -.293E-03 0.993E-02 -.269E+03 -.994E+02 0.995E+03 0.308E+03 0.118E+03 -.997E+03 -.392E+02 -.183E+02 0.191E+01 0.195E-02 0.449E-03 0.385E-02 -.172E+02 -.335E+02 0.213E+03 0.150E+01 0.387E+02 -.247E+03 0.153E+02 -.484E+01 0.345E+02 0.751E-03 -.307E-03 0.977E-02 0.270E+02 0.415E+02 0.605E+03 -.183E+02 -.502E+02 -.574E+03 -.853E+01 0.843E+01 -.306E+02 -.399E-03 0.168E-03 0.112E-01 -.172E+02 -.335E+02 0.213E+03 0.150E+01 0.387E+02 -.247E+03 0.153E+02 -.484E+01 0.345E+02 0.876E-03 -.530E-04 0.959E-02 0.270E+02 0.415E+02 0.605E+03 -.183E+02 -.502E+02 -.574E+03 -.853E+01 0.843E+01 -.306E+02 -.119E-02 0.152E-02 0.115E-01 -.383E+02 0.412E+02 0.227E+02 0.750E+02 -.575E+02 -.271E+02 -.365E+02 0.165E+02 0.450E+01 -.471E-03 0.209E-03 0.942E-02 0.359E+02 -.554E+02 0.769E+03 -.629E+02 0.644E+02 -.757E+03 0.269E+02 -.907E+01 -.120E+02 0.134E-03 0.259E-02 0.910E-02 -.383E+02 0.412E+02 0.227E+02 0.750E+02 -.575E+02 -.271E+02 -.365E+02 0.165E+02 0.450E+01 -.419E-03 -.807E-05 0.941E-02 0.359E+02 -.554E+02 0.769E+03 -.629E+02 0.644E+02 -.757E+03 0.269E+02 -.907E+01 -.120E+02 -.573E-03 0.105E-02 0.909E-02 0.535E+02 -.731E+01 0.260E+03 -.758E+02 0.354E+02 -.261E+03 0.221E+02 -.280E+02 0.116E+01 0.970E-03 0.269E-03 0.110E-01 -.519E+02 0.105E+02 0.538E+03 0.594E+02 -.420E+02 -.533E+03 -.780E+01 0.313E+02 -.525E+01 0.194E-02 0.282E-03 0.114E-01 0.535E+02 -.731E+01 0.260E+03 -.758E+02 0.354E+02 -.261E+03 0.221E+02 -.280E+02 0.116E+01 0.107E-02 0.508E-03 0.117E-01 -.519E+02 0.105E+02 0.538E+03 0.594E+02 -.420E+02 -.533E+03 -.780E+01 0.313E+02 -.525E+01 0.171E-02 0.341E-03 0.108E-01 -.702E+01 0.917E+01 -.790E+03 -.350E+00 -.111E+02 0.822E+03 0.699E+01 0.191E+01 -.316E+02 -.210E-03 -.606E-03 0.128E-01 -.274E+02 0.400E+01 -.972E+03 0.149E+02 0.330E-05 0.936E+03 0.124E+02 -.400E+01 0.365E+02 0.185E-02 -.375E-04 0.121E-01 -.702E+01 0.917E+01 -.790E+03 -.350E+00 -.111E+02 0.822E+03 0.699E+01 0.191E+01 -.316E+02 -.208E-03 -.583E-03 0.128E-01 -.274E+02 0.400E+01 -.972E+03 0.149E+02 0.330E-05 0.936E+03 0.124E+02 -.400E+01 0.365E+02 0.185E-02 -.354E-04 0.121E-01 -.667E+01 0.351E+01 -.748E+03 0.313E+02 -.207E+02 0.750E+03 -.247E+02 0.170E+02 -.190E+01 0.611E-03 0.944E-03 0.124E-01 -.332E+01 0.943E+00 -.103E+04 0.389E+02 0.882E+01 0.103E+04 -.353E+02 -.989E+01 -.461E+01 -.157E-02 0.109E-02 0.105E-01 -.667E+01 0.351E+01 -.748E+03 0.313E+02 -.207E+02 0.750E+03 -.247E+02 0.170E+02 -.190E+01 0.615E-03 0.923E-03 0.124E-01 -.332E+01 0.943E+00 -.103E+04 0.389E+02 0.882E+01 0.103E+04 -.353E+02 -.989E+01 -.461E+01 -.157E-02 0.109E-02 0.105E-01 -.147E+01 -.216E+02 -.106E+04 0.224E+01 0.203E+02 0.102E+04 -.793E+00 0.133E+01 0.396E+02 -.562E-03 0.521E-03 0.751E-02 -.856E+01 0.158E+02 -.541E+03 0.102E+02 -.183E+02 0.571E+03 -.163E+01 0.237E+01 -.300E+02 0.592E-04 0.631E-03 0.119E-01 -.147E+01 -.216E+02 -.106E+04 0.224E+01 0.203E+02 0.102E+04 -.793E+00 0.133E+01 0.396E+02 -.561E-03 0.515E-03 0.751E-02 -.856E+01 0.158E+02 -.541E+03 0.102E+02 -.183E+02 0.571E+03 -.163E+01 0.237E+01 -.300E+02 0.604E-04 0.615E-03 0.119E-01 0.645E+00 -.329E+02 -.480E+02 -.228E+01 0.371E+02 0.540E+02 0.173E+01 -.445E+01 -.633E+01 0.242E-04 -.244E-04 0.163E-02 0.137E+01 0.284E+02 0.184E+03 0.336E+00 -.324E+02 -.190E+03 -.182E+01 0.395E+01 0.615E+01 -.395E-03 0.290E-03 0.191E-02 0.645E+00 -.329E+02 -.480E+02 -.228E+01 0.371E+02 0.540E+02 0.173E+01 -.445E+01 -.633E+01 0.341E-04 -.592E-05 0.160E-02 0.138E+01 0.284E+02 0.184E+03 0.336E+00 -.324E+02 -.190E+03 -.182E+01 0.395E+01 0.615E+01 -.653E-03 0.637E-03 0.209E-02 -.513E+02 0.240E+02 0.164E+02 0.579E+02 -.290E+02 -.151E+02 -.642E+01 0.488E+01 -.132E+01 -.172E-05 -.647E-05 0.162E-02 0.430E+02 -.215E+02 0.126E+03 -.490E+02 0.267E+02 -.128E+03 0.565E+01 -.494E+01 0.178E+01 0.812E-04 -.285E-03 0.189E-02 -.513E+02 0.240E+02 0.164E+02 0.579E+02 -.290E+02 -.151E+02 -.642E+01 0.488E+01 -.132E+01 0.118E-04 0.399E-04 0.160E-02 0.430E+02 -.215E+02 0.126E+03 -.490E+02 0.267E+02 -.128E+03 0.565E+01 -.494E+01 0.178E+01 -.545E-04 -.306E-04 0.177E-02 0.479E+02 0.254E+02 0.311E+02 -.549E+02 -.292E+02 -.328E+02 0.692E+01 0.371E+01 0.165E+01 -.945E-05 0.459E-04 0.160E-02 -.387E+02 -.327E+02 0.125E+03 0.456E+02 0.373E+02 -.125E+03 -.652E+01 -.440E+01 -.237E-01 -.698E-04 0.686E-04 0.154E-02 0.479E+02 0.254E+02 0.311E+02 -.549E+02 -.292E+02 -.328E+02 0.692E+01 0.371E+01 0.165E+01 0.474E-05 0.480E-05 0.160E-02 -.387E+02 -.327E+02 0.125E+03 0.456E+02 0.373E+02 -.125E+03 -.652E+01 -.440E+01 -.237E-01 -.205E-03 -.150E-03 0.165E-02 0.209E+02 -.436E+02 -.361E+02 -.225E+02 0.504E+02 0.393E+02 0.171E+01 -.693E+01 -.341E+01 -.264E-04 -.970E-06 0.160E-02 -.137E+02 0.306E+02 0.188E+03 0.148E+02 -.369E+02 -.193E+03 -.955E+00 0.622E+01 0.481E+01 0.244E-03 0.878E-03 0.130E-02 0.209E+02 -.436E+02 -.361E+02 -.225E+02 0.504E+02 0.393E+02 0.171E+01 -.693E+01 -.341E+01 -.193E-04 -.219E-04 0.161E-02 -.137E+02 0.306E+02 0.188E+03 0.148E+02 -.369E+02 -.193E+03 -.955E+00 0.622E+01 0.481E+01 0.578E-04 0.559E-03 0.125E-02 -.336E+02 0.220E+02 -.196E+02 0.391E+02 -.240E+02 0.252E+02 -.547E+01 0.205E+01 -.588E+01 -.143E-04 0.243E-04 0.158E-02 0.112E+02 -.196E+02 0.165E+03 -.149E+02 0.214E+02 -.172E+03 0.373E+01 -.183E+01 0.637E+01 0.513E-03 -.278E-04 0.203E-02 -.336E+02 0.220E+02 -.196E+02 0.391E+02 -.240E+02 0.252E+02 -.547E+01 0.205E+01 -.588E+01 0.228E-05 0.415E-04 0.164E-02 0.112E+02 -.196E+02 0.165E+03 -.149E+02 0.214E+02 -.172E+03 0.373E+01 -.183E+01 0.637E+01 0.421E-03 -.575E-04 0.192E-02 0.108E+02 0.465E+02 0.100E+03 -.115E+02 -.521E+02 -.106E+03 0.768E+00 0.543E+01 0.528E+01 0.408E-05 -.842E-04 0.187E-02 -.224E+02 -.594E+02 0.439E+02 0.245E+02 0.664E+02 -.394E+02 -.198E+01 -.689E+01 -.457E+01 0.887E-04 -.599E-04 0.168E-02 0.108E+02 0.465E+02 0.100E+03 -.115E+02 -.521E+02 -.106E+03 0.768E+00 0.543E+01 0.528E+01 0.290E-04 -.770E-04 0.204E-02 -.224E+02 -.594E+02 0.439E+02 0.245E+02 0.664E+02 -.394E+02 -.198E+01 -.689E+01 -.457E+01 0.804E-04 -.934E-04 0.163E-02 0.264E+02 -.279E+02 -.593E+02 -.292E+02 0.326E+02 0.538E+02 0.281E+01 -.447E+01 0.528E+01 -.464E-04 -.981E-05 0.195E-02 0.295E+02 0.514E+02 -.233E+03 -.327E+02 -.559E+02 0.238E+03 0.323E+01 0.475E+01 -.535E+01 0.359E-03 0.178E-03 0.115E-02 0.264E+02 -.279E+02 -.593E+02 -.292E+02 0.326E+02 0.538E+02 0.281E+01 -.447E+01 0.528E+01 -.457E-04 -.512E-05 0.195E-02 0.295E+02 0.514E+02 -.233E+03 -.327E+02 -.559E+02 0.238E+03 0.323E+01 0.475E+01 -.535E+01 0.359E-03 0.177E-03 0.115E-02 -.420E+02 0.213E+02 -.931E+02 0.480E+02 -.246E+02 0.898E+02 -.560E+01 0.318E+01 0.307E+01 -.308E-04 -.101E-03 0.204E-02 -.715E+02 -.355E+02 -.203E+03 0.779E+02 0.387E+02 0.206E+03 -.650E+01 -.334E+01 -.294E+01 -.132E-03 -.157E-03 0.146E-02 -.420E+02 0.213E+02 -.931E+02 0.480E+02 -.246E+02 0.898E+02 -.560E+01 0.318E+01 0.307E+01 -.302E-04 -.954E-04 0.204E-02 -.715E+02 -.355E+02 -.203E+03 0.779E+02 0.387E+02 0.206E+03 -.650E+01 -.334E+01 -.294E+01 -.131E-03 -.157E-03 0.146E-02 0.410E+02 0.997E+01 -.759E+02 -.469E+02 -.124E+02 0.715E+02 0.558E+01 0.238E+01 0.422E+01 0.197E-04 -.130E-05 0.197E-02 0.715E+02 -.316E+02 -.210E+03 -.783E+02 0.346E+02 0.213E+03 0.675E+01 -.300E+01 -.358E+01 -.109E-03 0.706E-04 0.138E-02 0.410E+02 0.997E+01 -.759E+02 -.469E+02 -.124E+02 0.715E+02 0.558E+01 0.238E+01 0.422E+01 0.204E-04 -.676E-05 0.197E-02 0.715E+02 -.316E+02 -.210E+03 -.783E+02 0.346E+02 0.213E+03 0.675E+01 -.300E+01 -.358E+01 -.109E-03 0.700E-04 0.138E-02 0.128E+02 -.611E+02 -.156E+03 -.144E+02 0.691E+02 0.159E+03 0.144E+01 -.772E+01 -.289E+01 0.735E-04 0.106E-03 0.211E-02 0.131E+02 0.498E+02 -.129E+03 -.149E+02 -.559E+02 0.125E+03 0.174E+01 0.615E+01 0.390E+01 -.882E-04 0.130E-03 0.193E-02 0.128E+02 -.611E+02 -.156E+03 -.144E+02 0.691E+02 0.159E+03 0.144E+01 -.772E+01 -.289E+01 0.740E-04 0.104E-03 0.211E-02 0.131E+02 0.498E+02 -.129E+03 -.149E+02 -.559E+02 0.125E+03 0.174E+01 0.615E+01 0.390E+01 -.879E-04 0.131E-03 0.193E-02 0.688E+02 -.948E+01 -.227E+03 -.754E+02 0.102E+02 0.232E+03 0.660E+01 -.795E+00 -.456E+01 0.455E-04 0.112E-03 0.554E-03 0.399E+02 0.585E+01 -.288E+02 -.467E+02 -.674E+01 0.244E+02 0.661E+01 0.819E+00 0.423E+01 -.270E-04 0.282E-04 0.179E-02 0.688E+02 -.948E+01 -.227E+03 -.754E+02 0.102E+02 0.232E+03 0.660E+01 -.795E+00 -.456E+01 0.456E-04 0.112E-03 0.554E-03 0.399E+02 0.585E+01 -.288E+02 -.467E+02 -.674E+01 0.244E+02 0.661E+01 0.819E+00 0.423E+01 -.257E-04 0.252E-04 0.178E-02 -.673E+02 -.603E+01 -.230E+03 0.738E+02 0.642E+01 0.235E+03 -.651E+01 -.402E+00 -.494E+01 -.181E-03 -.463E-04 0.504E-03 -.377E+02 0.322E+01 -.286E+02 0.440E+02 -.355E+01 0.239E+02 -.623E+01 0.285E+00 0.453E+01 0.559E-04 0.233E-04 0.180E-02 -.673E+02 -.603E+01 -.230E+03 0.738E+02 0.642E+01 0.235E+03 -.651E+01 -.402E+00 -.494E+01 -.181E-03 -.458E-04 0.504E-03 -.377E+02 0.322E+01 -.286E+02 0.440E+02 -.355E+01 0.239E+02 -.623E+01 0.285E+00 0.453E+01 0.570E-04 0.269E-04 0.181E-02 ----------------------------------------------------------------------------------------------- 0.476E+02 -.439E+02 -.951E+02 -.405E-12 -.341E-12 -.220E-12 -.476E+02 0.439E+02 0.946E+02 0.874E-02 0.802E-02 0.499E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00402 -0.00335 15.16151 0.006870 -0.046640 0.463200 3.60121 4.94695 15.16151 0.006870 -0.046640 0.463200 6.76176 8.94300 21.11142 0.096337 -0.010424 0.421906 3.15652 3.99271 21.11142 0.096337 -0.010424 0.421906 3.21781 8.13411 18.27374 0.196637 0.321677 0.123311 3.98023 1.77413 12.36277 0.177703 0.327374 0.072273 6.82305 3.18381 18.27374 0.196637 0.321677 0.123311 0.37499 6.72442 12.36277 0.177703 0.327374 0.072273 0.67823 2.18332 18.62162 0.104750 -0.073283 0.176952 6.54511 7.74110 12.08176 -0.051995 0.017683 0.191609 4.28346 7.13362 18.62162 0.104750 -0.073283 0.176952 2.93987 2.79081 12.08176 -0.051995 0.017683 0.191609 3.18078 9.16328 19.38135 0.038569 0.040203 0.106657 4.03473 0.76915 11.30804 0.001987 -0.120875 0.041410 6.78602 4.21298 19.38135 0.038569 0.040203 0.106657 0.42950 5.71945 11.30804 0.001987 -0.120875 0.041410 3.54408 8.76982 16.98284 -0.081720 -0.068552 0.229449 3.68701 1.12813 13.72390 -0.109326 -0.036663 0.130705 7.14931 3.81952 16.98284 -0.081720 -0.068552 0.229449 0.08177 6.07843 13.72390 -0.109326 -0.036663 0.130705 1.89857 7.46220 18.21104 -0.222848 -0.134432 0.136170 5.30765 2.46235 12.51828 0.065067 0.004498 0.097937 5.50380 2.51191 18.21104 -0.222848 -0.134432 0.136170 1.70242 7.41265 12.51828 0.065067 0.004498 0.097937 1.56864 0.69462 16.39579 -0.352661 0.300009 0.239718 5.59543 9.17874 14.20353 0.186283 -0.276840 -0.019240 5.17387 5.64491 16.39579 -0.352661 0.300009 0.239718 1.99020 4.22845 14.20353 0.186283 -0.276840 -0.019240 2.40106 4.96629 17.02705 0.146330 0.264479 0.146221 4.88049 4.86483 13.67832 -0.208786 -0.081728 -0.018973 6.00630 0.01599 17.02705 0.146330 0.264479 0.146221 1.27525 9.81512 13.67832 -0.208786 -0.081728 -0.018973 0.35348 7.90498 15.81206 -0.194092 0.048223 0.049516 6.74436 1.95514 14.83428 -0.323245 -0.158232 -0.134133 3.95871 2.95468 15.81206 -0.194092 0.048223 0.049516 3.13913 6.90544 14.83428 -0.323245 -0.158232 -0.134133 1.08174 0.33635 20.53134 -0.401506 0.007184 0.254852 1.07018 7.61529 22.04371 -0.029268 0.007426 0.100992 4.68697 5.28665 20.53134 -0.401506 0.007184 0.254852 4.67541 2.66500 22.04371 -0.029268 0.007426 0.100992 1.72694 5.24888 20.56944 0.006727 -0.250006 -0.012066 1.78626 2.60175 22.07066 0.270692 -0.128222 -0.138715 5.33218 0.29858 20.56944 0.006727 -0.250006 -0.012066 5.39150 7.55204 22.07066 0.270692 -0.128222 -0.138715 3.18475 5.12482 22.98690 -0.027392 0.049072 0.078839 3.18633 2.79123 19.56279 0.046656 -0.102968 -0.031113 6.78999 0.17452 22.98690 -0.027392 0.049072 0.078839 6.79156 7.74153 19.56279 0.046656 -0.102968 -0.031113 1.37261 1.23093 17.19852 0.063449 -0.205205 -0.323694 5.83476 8.66565 13.38154 -0.084659 -0.079531 -0.045503 4.97785 6.18122 17.19852 0.063449 -0.205205 -0.323694 2.22953 3.71535 13.38154 -0.084659 -0.079531 -0.045503 2.33300 0.11656 16.58492 0.152778 -0.077044 -0.035971 4.87834 9.81343 13.95853 -0.311481 0.249917 -0.126754 5.93824 5.06686 16.58492 0.152778 -0.077044 -0.035971 1.27310 4.86313 13.95853 -0.311481 0.249917 -0.126754 1.53964 4.53274 16.83770 -0.019743 -0.104835 -0.064771 5.70609 5.40104 13.67415 0.430847 0.155309 -0.059181 5.14488 9.48303 16.83770 -0.019743 -0.104835 -0.064771 2.10086 0.45075 13.67415 0.430847 0.155309 -0.059181 2.16650 5.82691 17.44599 0.064509 -0.201932 -0.172854 5.01443 4.08969 13.08644 0.117439 -0.140382 -0.195310 5.77173 0.87662 17.44599 0.064509 -0.201932 -0.172854 1.40920 9.03999 13.08644 0.117439 -0.140382 -0.195310 1.00211 7.64636 16.49043 0.041979 0.002696 -0.213244 6.25171 2.21734 14.00887 0.006754 -0.041276 -0.127448 4.60735 2.69606 16.49043 0.041979 0.002696 -0.213244 2.64648 7.16763 14.00887 0.006754 -0.041276 -0.127448 0.27665 7.18165 15.13208 0.033974 -0.069828 -0.150668 6.95797 2.74861 15.34765 0.154490 0.159145 -0.049762 3.88189 2.23135 15.13208 0.033974 -0.069828 -0.150668 3.35273 7.69891 15.34765 0.154490 0.159145 -0.049762 0.71262 0.93055 19.81595 0.048649 0.250693 -0.229214 0.68517 7.02270 22.73622 0.051685 0.285458 -0.112850 4.31786 5.88084 19.81595 0.048649 0.250693 -0.229214 4.29041 2.07241 22.73622 0.051685 0.285458 -0.112850 1.86603 9.79098 20.08797 0.396554 -0.103885 -0.222037 1.87833 8.02385 22.43543 -0.092193 -0.099892 0.003116 5.47126 4.84069 20.08797 0.396554 -0.103885 -0.222037 5.48357 3.07356 22.43543 -0.092193 -0.099892 0.003116 0.96118 4.94003 20.00569 -0.244988 -0.024347 -0.104185 0.97373 2.94511 22.48555 -0.091692 0.013421 0.005419 4.56641 -0.01026 20.00569 -0.244988 -0.024347 -0.104185 4.57897 7.89540 22.48555 -0.091692 0.013421 0.005419 1.54643 6.14362 20.90449 -0.102388 0.274735 -0.055522 1.52744 1.78514 21.55355 0.038214 0.048313 -0.023552 5.15167 1.19333 20.90449 -0.102388 0.274735 -0.055522 5.13267 6.73543 21.55355 0.038214 0.048313 -0.023552 2.39315 5.22052 23.55766 -0.042265 -0.073685 -0.020040 2.36531 2.69165 19.02306 -0.137653 -0.063637 -0.179829 5.99839 0.27023 23.55766 -0.042265 -0.073685 -0.020040 5.97054 7.64195 19.02306 -0.137653 -0.063637 -0.179829 0.34515 0.21982 23.59417 0.080076 -0.025290 -0.027306 0.37607 7.70856 18.96982 0.103897 -0.027879 -0.176319 3.95038 5.17012 23.59417 0.080076 -0.025290 -0.027306 3.98131 2.75827 18.96982 0.103897 -0.027879 -0.176319 ----------------------------------------------------------------------------------- total drift: -0.003319 -0.000146 0.000837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.0804103680 eV energy without entropy= -501.0158477678 energy(sigma->0) = -501.04812907 d Force = 0.7221868E-01[ 0.659E-01, 0.785E-01] d Energy = 0.7223064E-01-0.120E-04 d Force =-0.2405275E+02[-0.240E+02,-0.241E+02] d Ewald =-0.2405269E+02-0.649E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.072231 1 .order -0.072219 -0.078544 -0.065894 (g-gl).g = 0.508E+00 g.g = 0.484E+00 gl.gl = 0.402E+00 g(Force) = 0.484E+00 g(Stress)= 0.000E+00 ortho =-0.157E-01 gamma = 1.26506 trial = 0.16914 opt step = 0.67656 (harmonic = 1.05020) maximal distance =0.03314185 next E = -501.252020 (d E = -0.24384) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4098326E-01 (-0.7727966E+01) number of electron 320.0000000 magnetization augmentation part 24.4405858 magnetization free energy = -0.496158605876E+03 energy without entropy= -0.496120813005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1693402E+01 (-0.2346270E+00) number of electron 320.0000000 magnetization augmentation part 23.7407874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1756 0.1756 free energy = -0.497852007843E+03 energy without entropy= -0.497829147173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1584442E+01 (-0.4137427E-01) number of electron 320.0000000 magnetization augmentation part 24.2689323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5478 0.9096 0.1859 free energy = -0.496267565520E+03 energy without entropy= -0.496200437921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1868891E-01 (-0.1712820E-01) number of electron 320.0000000 magnetization augmentation part 24.4490594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7668 0.1951 1.3098 0.7955 free energy = -0.496286254434E+03 energy without entropy= -0.496252546276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8669527E-01 (-0.4376119E-02) number of electron 320.0000000 magnetization augmentation part 24.1905818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7575 1.6775 0.8493 0.2019 0.3011 free energy = -0.496372949702E+03 energy without entropy= -0.496317449675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2423852E-01 (-0.1046436E-01) number of electron 320.0000000 magnetization augmentation part 24.1954154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 1.7600 0.8658 0.3253 0.2025 0.0873 free energy = -0.496348711180E+03 energy without entropy= -0.496304976602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2800518E-01 (-0.2559615E-01) number of electron 320.0000000 magnetization augmentation part 24.1977352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 1.9624 0.9312 0.1969 0.3558 0.3558 0.0476 free energy = -0.496320705999E+03 energy without entropy= -0.496270814642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5943560E-01 (-0.5251094E-02) number of electron 320.0000000 magnetization augmentation part 24.3109416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 2.3284 0.8847 0.8847 0.1966 0.3425 0.3425 0.0474 free energy = -0.496261270399E+03 energy without entropy= -0.496195947093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6610564E-02 (-0.4078814E-03) number of electron 320.0000000 magnetization augmentation part 24.4028615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 2.4710 0.9475 0.9475 0.4816 0.4816 0.1971 0.2853 0.0474 free energy = -0.496267880963E+03 energy without entropy= -0.496219178953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6359162E-02 (-0.1086507E-03) number of electron 320.0000000 magnetization augmentation part 24.3136534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.5895 1.1768 1.1768 0.7098 0.4495 0.4495 0.1971 0.2805 0.0474 free energy = -0.496261521801E+03 energy without entropy= -0.496196256769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1992255E-03 (-0.2358974E-04) number of electron 320.0000000 magnetization augmentation part 24.3543114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 2.9206 1.6513 1.1275 0.8452 0.8452 0.4207 0.4207 0.1972 0.2765 0.0474 free energy = -0.496261721027E+03 energy without entropy= -0.496201807319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5841464E-03 (-0.1219944E-04) number of electron 320.0000000 magnetization augmentation part 24.3283437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 2.6906 1.9496 1.0583 1.0583 0.8607 0.8607 0.4209 0.4209 0.1972 0.2764 0.0474 free energy = -0.496261136880E+03 energy without entropy= -0.496197442714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8486375E-05 (-0.4033714E-05) number of electron 320.0000000 magnetization augmentation part 24.3283437 magnetization free energy = -0.496261145367E+03 energy without entropy= -0.496198442016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2169 2 -41.2170 3 -44.6094 4 -44.6094 5 -99.3767 6 -96.3594 7 -99.3767 8 -96.3593 9 -79.1263 10 -76.2517 11 -79.1263 12 -76.2512 13 -79.1868 14 -76.0827 15 -79.1868 16 -76.0830 17 -78.7675 18 -76.3734 19 -78.7675 20 -76.3737 21 -79.0126 22 -76.3443 23 -79.0126 24 -76.3437 25 -78.1069 26 -76.8969 27 -78.1069 28 -76.8969 29 -78.1435 30 -76.7151 31 -78.1435 32 -76.7150 33 -77.6058 34 -77.4435 35 -77.6058 36 -77.4434 37 -80.4033 38 -81.8748 39 -80.4033 40 -81.8748 41 -80.2713 42 -80.9721 43 -80.2713 44 -80.9721 45 -81.7123 46 -79.8600 47 -81.7123 48 -79.8600 49 -42.0248 50 -40.0642 51 -42.0248 52 -40.0641 53 -41.8562 54 -40.1762 55 -41.8562 56 -40.1763 57 -41.7793 58 -40.0381 59 -41.7793 60 -40.0380 61 -42.0037 62 -40.1314 63 -42.0037 64 -40.1313 65 -41.6739 66 -40.4679 67 -41.6739 68 -40.4678 69 -40.7013 70 -41.3594 71 -40.7012 72 -41.3594 73 -43.5075 74 -45.3679 75 -43.5075 76 -45.3679 77 -43.2800 78 -45.4213 79 -43.2800 80 -45.4213 81 -43.1453 82 -44.8433 83 -43.1453 84 -44.8433 85 -44.0975 86 -44.0618 87 -44.0975 88 -44.0618 89 -45.3910 90 -43.1328 91 -45.3910 92 -43.1327 93 -45.3872 94 -43.0115 95 -45.3872 96 -43.0115 E-fermi : -2.3488 XC(G=0): -4.4303 alpha+bet : -3.1374 Fermi energy: -2.3487642464 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8105 2.00000 2 -27.7984 2.00000 3 -26.4984 2.00000 4 -26.4594 2.00000 5 -26.3312 2.00000 6 -26.2982 2.00000 7 -25.5814 2.00000 8 -25.5789 2.00000 9 -25.0619 2.00000 10 -25.0058 2.00000 11 -24.9491 2.00000 12 -24.9380 2.00000 13 -24.8390 2.00000 14 -24.8213 2.00000 15 -24.4394 2.00000 16 -24.4242 2.00000 17 -23.6816 2.00000 18 -23.6646 2.00000 19 -23.6475 2.00000 20 -23.6170 2.00000 21 -23.5328 2.00000 22 -23.5144 2.00000 23 -22.9094 2.00000 24 -22.8421 2.00000 25 -22.8091 2.00000 26 -22.7926 2.00000 27 -22.2602 2.00000 28 -22.2580 2.00000 29 -22.0275 2.00000 30 -22.0225 2.00000 31 -21.6058 2.00000 32 -21.5118 2.00000 33 -21.4036 2.00000 34 -21.3602 2.00000 35 -20.7708 2.00000 36 -20.7602 2.00000 37 -20.7037 2.00000 38 -20.6821 2.00000 39 -20.5885 2.00000 40 -20.4770 2.00000 41 -14.3214 2.00000 42 -14.3010 2.00000 43 -14.1271 2.00000 44 -14.1078 2.00000 45 -14.0669 2.00000 46 -13.7865 2.00000 47 -13.4243 2.00000 48 -13.4123 2.00000 49 -13.0529 2.00000 50 -13.0329 2.00000 51 -13.0110 2.00000 52 -12.7736 2.00000 53 -12.6381 2.00000 54 -12.4515 2.00000 55 -11.7550 2.00000 56 -11.5515 2.00000 57 -11.4558 2.00000 58 -11.3277 2.00000 59 -11.1851 2.00000 60 -11.1646 2.00000 61 -11.0217 2.00000 62 -11.0086 2.00000 63 -10.9488 2.00000 64 -10.9307 2.00000 65 -10.8649 2.00000 66 -10.8300 2.00000 67 -10.6753 2.00000 68 -10.6007 2.00000 69 -10.4616 2.00000 70 -10.3258 2.00000 71 -10.3185 2.00000 72 -10.1841 2.00000 73 -10.1189 2.00000 74 -10.0914 2.00000 75 -10.0441 2.00000 76 -9.9858 2.00000 77 -9.9348 2.00000 78 -9.7903 2.00000 79 -9.7314 2.00000 80 -9.7011 2.00000 81 -9.6332 2.00000 82 -9.5235 2.00000 83 -9.4867 2.00000 84 -9.2688 2.00000 85 -9.2349 2.00000 86 -9.0458 2.00000 87 -8.8543 2.00000 88 -8.8116 2.00000 89 -8.4181 2.00000 90 -8.3748 2.00000 91 -8.3705 2.00000 92 -8.2413 2.00000 93 -8.1382 2.00000 94 -8.0958 2.00000 95 -8.0709 2.00000 96 -8.0652 2.00000 97 -7.9681 2.00000 98 -7.8992 2.00000 99 -7.8224 2.00000 100 -7.7939 2.00000 101 -7.6568 2.00000 102 -7.6225 2.00000 103 -7.5538 2.00000 104 -7.5445 2.00000 105 -7.4855 2.00000 106 -7.4707 2.00000 107 -7.4332 2.00000 108 -7.3932 2.00000 109 -7.3830 2.00000 110 -7.2634 2.00000 111 -7.2502 2.00000 112 -7.1656 2.00000 113 -7.1214 2.00000 114 -7.1211 2.00000 115 -7.0353 2.00000 116 -6.9669 2.00000 117 -6.9273 2.00000 118 -6.9212 2.00000 119 -6.7719 2.00000 120 -6.6979 2.00000 121 -6.6598 2.00000 122 -6.6434 2.00000 123 -6.5007 2.00000 124 -6.3726 2.00000 125 -6.2134 2.00000 126 -6.1235 2.00000 127 -5.5534 2.00000 128 -5.5473 2.00000 129 -5.3911 2.00000 130 -5.3809 2.00000 131 -5.3095 2.00000 132 -5.2969 2.00000 133 -5.2679 2.00000 134 -5.2417 2.00000 135 -5.0737 2.00000 136 -4.9997 2.00000 137 -4.9318 2.00000 138 -4.7463 2.00000 139 -4.7135 2.00000 140 -4.6562 2.00000 141 -4.6149 2.00000 142 -4.5399 2.00000 143 -4.3850 2.00000 144 -4.3306 2.00000 145 -4.2684 2.00000 146 -4.2177 2.00000 147 -4.1972 2.00000 148 -4.1327 2.00000 149 -4.1256 2.00000 150 -4.1196 2.00000 151 -3.9789 2.00000 152 -3.9231 2.00000 153 -3.5436 2.00000 154 -3.5403 2.00000 155 -2.7322 2.00000 156 -2.6281 2.00000 157 -2.5793 2.00000 158 -2.4748 1.99964 159 -2.4361 1.98651 160 -2.3756 1.55208 161 -2.3597 1.24184 162 -1.4398 0.00000 163 -1.2504 0.00000 164 -0.3095 0.00000 165 0.0614 0.00000 166 0.7294 0.00000 167 0.7443 0.00000 168 0.8418 0.00000 169 1.3043 0.00000 170 1.3582 0.00000 171 1.5041 0.00000 172 1.8901 0.00000 173 1.9160 0.00000 174 2.2730 0.00000 175 2.2854 0.00000 176 2.4303 0.00000 177 2.5711 0.00000 178 2.6310 0.00000 179 2.9755 0.00000 180 3.1092 0.00000 181 3.1139 0.00000 182 3.1835 0.00000 183 3.2700 0.00000 184 3.4121 0.00000 185 3.5695 0.00000 186 3.5942 0.00000 187 3.6752 0.00000 188 3.7163 0.00000 189 3.8161 0.00000 190 3.8662 0.00000 191 3.9689 0.00000 192 3.9896 0.00000 193 4.0009 0.00000 194 4.1017 0.00000 195 4.2416 0.00000 196 4.2848 0.00000 197 4.2961 0.00000 198 4.3390 0.00000 199 4.4193 0.00000 200 4.4988 0.00000 201 4.5397 0.00000 202 4.5479 0.00000 203 4.7465 0.00000 204 4.7621 0.00000 205 4.9452 0.00000 206 4.9834 0.00000 207 5.0628 0.00000 208 5.1206 0.00000 209 5.1412 0.00000 210 5.2197 0.00000 211 5.2200 0.00000 212 5.2716 0.00000 213 5.3384 0.00000 214 5.4221 0.00000 215 5.4843 0.00000 216 5.5662 0.00000 217 5.5751 0.00000 218 5.6759 0.00000 219 5.6856 0.00000 220 5.7654 0.00000 221 5.8034 0.00000 222 5.8208 0.00000 223 5.8338 0.00000 224 5.9181 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8056 2.00000 2 -27.7996 2.00000 3 -26.4885 2.00000 4 -26.4690 2.00000 5 -26.3226 2.00000 6 -26.3061 2.00000 7 -25.5820 2.00000 8 -25.5807 2.00000 9 -25.0330 2.00000 10 -25.0010 2.00000 11 -24.9462 2.00000 12 -24.9406 2.00000 13 -24.8622 2.00000 14 -24.8510 2.00000 15 -24.4611 2.00000 16 -24.4563 2.00000 17 -23.6535 2.00000 18 -23.6530 2.00000 19 -23.6214 2.00000 20 -23.5829 2.00000 21 -23.5379 2.00000 22 -23.5158 2.00000 23 -22.9313 2.00000 24 -22.9024 2.00000 25 -22.7696 2.00000 26 -22.7556 2.00000 27 -22.2595 2.00000 28 -22.2585 2.00000 29 -22.0299 2.00000 30 -22.0274 2.00000 31 -21.5688 2.00000 32 -21.5145 2.00000 33 -21.4090 2.00000 34 -21.3955 2.00000 35 -20.7627 2.00000 36 -20.7499 2.00000 37 -20.7225 2.00000 38 -20.7013 2.00000 39 -20.5431 2.00000 40 -20.4913 2.00000 41 -14.3051 2.00000 42 -14.2928 2.00000 43 -14.1589 2.00000 44 -14.1178 2.00000 45 -14.0688 2.00000 46 -13.9918 2.00000 47 -13.4302 2.00000 48 -13.4280 2.00000 49 -13.1367 2.00000 50 -13.0876 2.00000 51 -12.9052 2.00000 52 -12.8302 2.00000 53 -12.4863 2.00000 54 -12.2631 2.00000 55 -11.6907 2.00000 56 -11.5709 2.00000 57 -11.4834 2.00000 58 -11.4676 2.00000 59 -11.1140 2.00000 60 -11.0714 2.00000 61 -11.0409 2.00000 62 -10.9640 2.00000 63 -10.8735 2.00000 64 -10.8363 2.00000 65 -10.8163 2.00000 66 -10.7706 2.00000 67 -10.7241 2.00000 68 -10.6427 2.00000 69 -10.4929 2.00000 70 -10.3816 2.00000 71 -10.3033 2.00000 72 -10.3028 2.00000 73 -10.1196 2.00000 74 -10.1139 2.00000 75 -10.0309 2.00000 76 -9.9670 2.00000 77 -9.8622 2.00000 78 -9.8319 2.00000 79 -9.7976 2.00000 80 -9.7141 2.00000 81 -9.5921 2.00000 82 -9.4479 2.00000 83 -9.3505 2.00000 84 -9.2766 2.00000 85 -9.2427 2.00000 86 -9.1306 2.00000 87 -8.8712 2.00000 88 -8.8502 2.00000 89 -8.4176 2.00000 90 -8.3802 2.00000 91 -8.3426 2.00000 92 -8.2707 2.00000 93 -8.1245 2.00000 94 -8.1029 2.00000 95 -8.0809 2.00000 96 -8.0798 2.00000 97 -7.9901 2.00000 98 -7.9391 2.00000 99 -7.8943 2.00000 100 -7.7803 2.00000 101 -7.7346 2.00000 102 -7.6424 2.00000 103 -7.5745 2.00000 104 -7.5534 2.00000 105 -7.5167 2.00000 106 -7.5110 2.00000 107 -7.3607 2.00000 108 -7.3514 2.00000 109 -7.3346 2.00000 110 -7.2646 2.00000 111 -7.2641 2.00000 112 -7.2181 2.00000 113 -7.1075 2.00000 114 -7.0454 2.00000 115 -6.9951 2.00000 116 -6.9647 2.00000 117 -6.9007 2.00000 118 -6.8652 2.00000 119 -6.8049 2.00000 120 -6.7450 2.00000 121 -6.7053 2.00000 122 -6.6487 2.00000 123 -6.4541 2.00000 124 -6.4074 2.00000 125 -6.2004 2.00000 126 -6.1341 2.00000 127 -5.6411 2.00000 128 -5.6308 2.00000 129 -5.4107 2.00000 130 -5.3691 2.00000 131 -5.2809 2.00000 132 -5.2767 2.00000 133 -5.2655 2.00000 134 -5.2494 2.00000 135 -5.0691 2.00000 136 -5.0292 2.00000 137 -4.8473 2.00000 138 -4.8181 2.00000 139 -4.7166 2.00000 140 -4.6652 2.00000 141 -4.6060 2.00000 142 -4.5764 2.00000 143 -4.3887 2.00000 144 -4.3572 2.00000 145 -4.2800 2.00000 146 -4.2770 2.00000 147 -4.2126 2.00000 148 -4.1887 2.00000 149 -4.0903 2.00000 150 -4.0807 2.00000 151 -3.9079 2.00000 152 -3.8905 2.00000 153 -3.5514 2.00000 154 -3.5451 2.00000 155 -2.6161 2.00000 156 -2.5911 2.00000 157 -2.4577 1.99793 158 -2.4394 1.98964 159 -2.3807 1.63294 160 -2.3723 1.49467 161 -2.3582 1.21144 162 -1.5255 0.00000 163 -1.0479 0.00000 164 -0.4803 0.00000 165 -0.3366 0.00000 166 0.1179 0.00000 167 0.4987 0.00000 168 1.1158 0.00000 169 1.4368 0.00000 170 1.6680 0.00000 171 1.8578 0.00000 172 1.9907 0.00000 173 2.3931 0.00000 174 2.4202 0.00000 175 2.4671 0.00000 176 2.5598 0.00000 177 2.7709 0.00000 178 2.7962 0.00000 179 2.9078 0.00000 180 2.9370 0.00000 181 3.1133 0.00000 182 3.1534 0.00000 183 3.4177 0.00000 184 3.4329 0.00000 185 3.5250 0.00000 186 3.5577 0.00000 187 3.5927 0.00000 188 3.7280 0.00000 189 3.7751 0.00000 190 3.7875 0.00000 191 3.8663 0.00000 192 3.9947 0.00000 193 4.0553 0.00000 194 4.1202 0.00000 195 4.1791 0.00000 196 4.1842 0.00000 197 4.3516 0.00000 198 4.3974 0.00000 199 4.4290 0.00000 200 4.4663 0.00000 201 4.5437 0.00000 202 4.5579 0.00000 203 4.6794 0.00000 204 4.6860 0.00000 205 4.7152 0.00000 206 4.7858 0.00000 207 4.9123 0.00000 208 4.9807 0.00000 209 5.1600 0.00000 210 5.1935 0.00000 211 5.2383 0.00000 212 5.2823 0.00000 213 5.3342 0.00000 214 5.3800 0.00000 215 5.5270 0.00000 216 5.5714 0.00000 217 5.5923 0.00000 218 5.5982 0.00000 219 5.6786 0.00000 220 5.6929 0.00000 221 5.7725 0.00000 222 5.8247 0.00000 223 5.8381 0.00000 224 5.9448 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8045 2.00000 2 -27.8045 2.00000 3 -26.4808 2.00000 4 -26.4808 2.00000 5 -26.3129 2.00000 6 -26.3129 2.00000 7 -25.5804 2.00000 8 -25.5804 2.00000 9 -25.0341 2.00000 10 -25.0341 2.00000 11 -24.9436 2.00000 12 -24.9436 2.00000 13 -24.8295 2.00000 14 -24.8295 2.00000 15 -24.4319 2.00000 16 -24.4319 2.00000 17 -23.6695 2.00000 18 -23.6695 2.00000 19 -23.6437 2.00000 20 -23.6437 2.00000 21 -23.5155 2.00000 22 -23.5155 2.00000 23 -22.8757 2.00000 24 -22.8757 2.00000 25 -22.8014 2.00000 26 -22.8014 2.00000 27 -22.2588 2.00000 28 -22.2588 2.00000 29 -22.0255 2.00000 30 -22.0255 2.00000 31 -21.5590 2.00000 32 -21.5590 2.00000 33 -21.3836 2.00000 34 -21.3835 2.00000 35 -20.7654 2.00000 36 -20.7653 2.00000 37 -20.6965 2.00000 38 -20.6964 2.00000 39 -20.5271 2.00000 40 -20.5270 2.00000 41 -14.3136 2.00000 42 -14.3136 2.00000 43 -14.1093 2.00000 44 -14.1093 2.00000 45 -13.9490 2.00000 46 -13.9490 2.00000 47 -13.4170 2.00000 48 -13.4170 2.00000 49 -13.0891 2.00000 50 -13.0891 2.00000 51 -12.8073 2.00000 52 -12.8073 2.00000 53 -12.5746 2.00000 54 -12.5746 2.00000 55 -11.6463 2.00000 56 -11.6463 2.00000 57 -11.3176 2.00000 58 -11.3176 2.00000 59 -11.2627 2.00000 60 -11.2627 2.00000 61 -11.0416 2.00000 62 -11.0416 2.00000 63 -10.9231 2.00000 64 -10.9231 2.00000 65 -10.8382 2.00000 66 -10.8382 2.00000 67 -10.6041 2.00000 68 -10.6041 2.00000 69 -10.4567 2.00000 70 -10.4567 2.00000 71 -10.2439 2.00000 72 -10.2439 2.00000 73 -10.1497 2.00000 74 -10.1497 2.00000 75 -9.9614 2.00000 76 -9.9614 2.00000 77 -9.8542 2.00000 78 -9.8542 2.00000 79 -9.6253 2.00000 80 -9.6253 2.00000 81 -9.5901 2.00000 82 -9.5900 2.00000 83 -9.3918 2.00000 84 -9.3918 2.00000 85 -9.2378 2.00000 86 -9.2378 2.00000 87 -8.8483 2.00000 88 -8.8483 2.00000 89 -8.3824 2.00000 90 -8.3824 2.00000 91 -8.2709 2.00000 92 -8.2709 2.00000 93 -8.1153 2.00000 94 -8.1153 2.00000 95 -7.9624 2.00000 96 -7.9623 2.00000 97 -7.8651 2.00000 98 -7.8651 2.00000 99 -7.8107 2.00000 100 -7.8107 2.00000 101 -7.7317 2.00000 102 -7.7317 2.00000 103 -7.5991 2.00000 104 -7.5991 2.00000 105 -7.5051 2.00000 106 -7.5050 2.00000 107 -7.3975 2.00000 108 -7.3975 2.00000 109 -7.3199 2.00000 110 -7.3199 2.00000 111 -7.2659 2.00000 112 -7.2659 2.00000 113 -7.1208 2.00000 114 -7.1208 2.00000 115 -7.0237 2.00000 116 -7.0237 2.00000 117 -6.8703 2.00000 118 -6.8702 2.00000 119 -6.7526 2.00000 120 -6.7526 2.00000 121 -6.6456 2.00000 122 -6.6456 2.00000 123 -6.3797 2.00000 124 -6.3796 2.00000 125 -6.2001 2.00000 126 -6.2001 2.00000 127 -5.5497 2.00000 128 -5.5497 2.00000 129 -5.3562 2.00000 130 -5.3562 2.00000 131 -5.3167 2.00000 132 -5.3167 2.00000 133 -5.2665 2.00000 134 -5.2665 2.00000 135 -5.0766 2.00000 136 -5.0766 2.00000 137 -4.7914 2.00000 138 -4.7913 2.00000 139 -4.6816 2.00000 140 -4.6816 2.00000 141 -4.5787 2.00000 142 -4.5786 2.00000 143 -4.3444 2.00000 144 -4.3444 2.00000 145 -4.2658 2.00000 146 -4.2658 2.00000 147 -4.1915 2.00000 148 -4.1914 2.00000 149 -4.1196 2.00000 150 -4.1196 2.00000 151 -3.9359 2.00000 152 -3.9359 2.00000 153 -3.5407 2.00000 154 -3.5406 2.00000 155 -2.6002 2.00000 156 -2.6002 2.00000 157 -2.4553 1.99742 158 -2.4552 1.99738 159 -2.3714 1.47854 160 -2.3714 1.47770 161 -2.3362 0.72133 162 -2.3362 0.72133 163 -0.3315 0.00000 164 -0.3315 0.00000 165 0.2346 0.00000 166 0.2346 0.00000 167 0.7383 0.00000 168 0.7383 0.00000 169 1.2297 0.00000 170 1.2297 0.00000 171 1.5287 0.00000 172 1.5287 0.00000 173 2.2868 0.00000 174 2.2868 0.00000 175 2.3757 0.00000 176 2.3757 0.00000 177 2.8848 0.00000 178 2.8848 0.00000 179 2.9851 0.00000 180 2.9851 0.00000 181 3.1285 0.00000 182 3.1285 0.00000 183 3.3042 0.00000 184 3.3042 0.00000 185 3.5682 0.00000 186 3.5682 0.00000 187 3.6921 0.00000 188 3.6921 0.00000 189 3.7897 0.00000 190 3.7897 0.00000 191 3.9546 0.00000 192 3.9546 0.00000 193 4.1484 0.00000 194 4.1484 0.00000 195 4.2291 0.00000 196 4.2291 0.00000 197 4.3558 0.00000 198 4.3559 0.00000 199 4.4601 0.00000 200 4.4601 0.00000 201 4.5611 0.00000 202 4.5612 0.00000 203 4.7301 0.00000 204 4.7302 0.00000 205 4.9183 0.00000 206 4.9183 0.00000 207 5.0240 0.00000 208 5.0240 0.00000 209 5.1460 0.00000 210 5.1461 0.00000 211 5.2125 0.00000 212 5.2125 0.00000 213 5.3334 0.00000 214 5.3334 0.00000 215 5.4426 0.00000 216 5.4426 0.00000 217 5.5316 0.00000 218 5.5316 0.00000 219 5.6383 0.00000 220 5.6384 0.00000 221 5.7838 0.00000 222 5.7838 0.00000 223 5.8731 0.00000 224 5.8732 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8042 2.00000 2 -27.8009 2.00000 3 -26.4913 2.00000 4 -26.4642 2.00000 5 -26.3317 2.00000 6 -26.2992 2.00000 7 -25.5824 2.00000 8 -25.5809 2.00000 9 -25.0299 2.00000 10 -25.0037 2.00000 11 -24.9436 2.00000 12 -24.9432 2.00000 13 -24.8589 2.00000 14 -24.8530 2.00000 15 -24.4622 2.00000 16 -24.4561 2.00000 17 -23.6660 2.00000 18 -23.6445 2.00000 19 -23.6058 2.00000 20 -23.6025 2.00000 21 -23.5324 2.00000 22 -23.5132 2.00000 23 -22.9229 2.00000 24 -22.9120 2.00000 25 -22.7642 2.00000 26 -22.7607 2.00000 27 -22.2611 2.00000 28 -22.2565 2.00000 29 -22.0322 2.00000 30 -22.0266 2.00000 31 -21.5559 2.00000 32 -21.5221 2.00000 33 -21.4240 2.00000 34 -21.3839 2.00000 35 -20.7657 2.00000 36 -20.7498 2.00000 37 -20.7391 2.00000 38 -20.6677 2.00000 39 -20.5732 2.00000 40 -20.4759 2.00000 41 -14.3150 2.00000 42 -14.3030 2.00000 43 -14.1511 2.00000 44 -14.0979 2.00000 45 -14.0940 2.00000 46 -13.9600 2.00000 47 -13.4557 2.00000 48 -13.4102 2.00000 49 -13.1602 2.00000 50 -13.0262 2.00000 51 -12.9756 2.00000 52 -12.8403 2.00000 53 -12.4747 2.00000 54 -12.2124 2.00000 55 -11.6217 2.00000 56 -11.6193 2.00000 57 -11.4284 2.00000 58 -11.3714 2.00000 59 -11.3303 2.00000 60 -11.2114 2.00000 61 -11.0416 2.00000 62 -11.0387 2.00000 63 -10.8406 2.00000 64 -10.8182 2.00000 65 -10.8095 2.00000 66 -10.7520 2.00000 67 -10.6278 2.00000 68 -10.5521 2.00000 69 -10.4946 2.00000 70 -10.3761 2.00000 71 -10.3747 2.00000 72 -10.2448 2.00000 73 -10.1383 2.00000 74 -10.0948 2.00000 75 -10.0010 2.00000 76 -9.9417 2.00000 77 -9.9136 2.00000 78 -9.8654 2.00000 79 -9.7107 2.00000 80 -9.6266 2.00000 81 -9.5456 2.00000 82 -9.5109 2.00000 83 -9.3545 2.00000 84 -9.3167 2.00000 85 -9.3089 2.00000 86 -9.2670 2.00000 87 -8.9676 2.00000 88 -8.7401 2.00000 89 -8.4257 2.00000 90 -8.3824 2.00000 91 -8.3588 2.00000 92 -8.2036 2.00000 93 -8.1526 2.00000 94 -8.0830 2.00000 95 -8.0095 2.00000 96 -7.9793 2.00000 97 -7.9392 2.00000 98 -7.9329 2.00000 99 -7.8500 2.00000 100 -7.8187 2.00000 101 -7.7235 2.00000 102 -7.6752 2.00000 103 -7.6615 2.00000 104 -7.5973 2.00000 105 -7.5249 2.00000 106 -7.4933 2.00000 107 -7.3785 2.00000 108 -7.3781 2.00000 109 -7.3438 2.00000 110 -7.3035 2.00000 111 -7.2509 2.00000 112 -7.1522 2.00000 113 -7.0792 2.00000 114 -7.0675 2.00000 115 -7.0280 2.00000 116 -6.9997 2.00000 117 -6.9507 2.00000 118 -6.8247 2.00000 119 -6.8135 2.00000 120 -6.7371 2.00000 121 -6.6981 2.00000 122 -6.6773 2.00000 123 -6.3649 2.00000 124 -6.3521 2.00000 125 -6.2223 2.00000 126 -6.2154 2.00000 127 -5.6445 2.00000 128 -5.6197 2.00000 129 -5.3721 2.00000 130 -5.3553 2.00000 131 -5.3343 2.00000 132 -5.2802 2.00000 133 -5.2464 2.00000 134 -5.2464 2.00000 135 -5.0787 2.00000 136 -4.9851 2.00000 137 -4.8794 2.00000 138 -4.8357 2.00000 139 -4.6826 2.00000 140 -4.6647 2.00000 141 -4.5967 2.00000 142 -4.5686 2.00000 143 -4.4253 2.00000 144 -4.3679 2.00000 145 -4.2920 2.00000 146 -4.2767 2.00000 147 -4.2264 2.00000 148 -4.2032 2.00000 149 -4.0999 2.00000 150 -4.0185 2.00000 151 -3.9223 2.00000 152 -3.8848 2.00000 153 -3.5659 2.00000 154 -3.5279 2.00000 155 -2.6269 2.00000 156 -2.5861 2.00000 157 -2.4506 1.99601 158 -2.4411 1.99100 159 -2.3773 1.58108 160 -2.3736 1.51840 161 -2.0357 0.00000 162 -1.9868 0.00000 163 -1.0192 0.00000 164 -0.7969 0.00000 165 0.1030 0.00000 166 0.2455 0.00000 167 0.8623 0.00000 168 1.0739 0.00000 169 1.5738 0.00000 170 1.6350 0.00000 171 1.7290 0.00000 172 1.8150 0.00000 173 2.0015 0.00000 174 2.1124 0.00000 175 2.4595 0.00000 176 2.5065 0.00000 177 2.5987 0.00000 178 2.7646 0.00000 179 2.8324 0.00000 180 2.9106 0.00000 181 3.2570 0.00000 182 3.2697 0.00000 183 3.3569 0.00000 184 3.4173 0.00000 185 3.6156 0.00000 186 3.6551 0.00000 187 3.7028 0.00000 188 3.7707 0.00000 189 3.8335 0.00000 190 3.8350 0.00000 191 3.9131 0.00000 192 3.9918 0.00000 193 4.0425 0.00000 194 4.0792 0.00000 195 4.1902 0.00000 196 4.3121 0.00000 197 4.4128 0.00000 198 4.4799 0.00000 199 4.5087 0.00000 200 4.5241 0.00000 201 4.5689 0.00000 202 4.6639 0.00000 203 4.7461 0.00000 204 4.7534 0.00000 205 4.8090 0.00000 206 4.8572 0.00000 207 4.9145 0.00000 208 4.9914 0.00000 209 5.0809 0.00000 210 5.0901 0.00000 211 5.1991 0.00000 212 5.2141 0.00000 213 5.3672 0.00000 214 5.4286 0.00000 215 5.4617 0.00000 216 5.4810 0.00000 217 5.5132 0.00000 218 5.6375 0.00000 219 5.6389 0.00000 220 5.7458 0.00000 221 5.7674 0.00000 222 5.8316 0.00000 223 5.8504 0.00000 224 5.8595 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.002 -0.001 0.000 0.006 -0.001 9.673 30.909 0.000 0.012 -0.003 0.001 0.025 -0.005 0.000 0.000 6.939 0.001 -0.001 10.366 0.001 -0.001 0.002 0.012 0.001 6.940 0.000 0.001 10.366 0.001 -0.001 -0.003 -0.001 0.000 6.939 -0.001 0.001 10.365 0.000 0.001 10.366 0.001 -0.001 14.573 0.002 -0.002 0.006 0.025 0.001 10.366 0.001 0.002 14.573 0.001 -0.001 -0.005 -0.001 0.001 10.365 -0.002 0.001 14.571 -0.001 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.000 0.001 0.000 0.009 0.000 0.000 0.011 0.000 0.000 0.001 0.000 -0.002 0.009 0.000 -0.003 0.011 -0.001 -0.001 0.001 0.001 -0.002 0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.913 -0.046 0.001 -0.053 0.007 -0.000 0.007 -0.001 0.006 0.008 -0.005 -0.002 0.010 -0.046 0.003 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.001 -0.000 0.104 0.002 0.003 -0.012 -0.000 -0.000 -0.006 0.000 -0.003 -0.001 -0.011 -0.053 0.002 0.002 0.105 -0.001 -0.000 -0.012 0.000 -0.002 -0.003 -0.003 0.014 -0.012 0.007 -0.001 0.003 -0.001 0.116 -0.000 0.000 -0.013 -0.007 -0.002 0.009 -0.023 0.003 -0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 0.007 -0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.003 -0.000 0.006 -0.000 -0.006 -0.002 -0.007 0.001 0.000 0.001 0.019 0.006 0.003 0.011 0.012 0.008 -0.000 0.000 -0.003 -0.002 -0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.005 0.000 -0.003 -0.003 0.009 0.000 0.000 -0.001 0.003 0.003 0.019 -0.011 0.011 -0.002 0.000 -0.001 0.014 -0.023 0.000 -0.002 0.003 0.011 0.005 -0.011 0.045 -0.001 0.010 -0.000 -0.011 -0.012 0.003 0.001 0.001 -0.000 0.012 0.014 0.011 -0.001 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289834 Edisp (eV): -4.95817 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77545.53637 77628.62676-83887.90436 -304.93542 1090.20149 434.01464 Hartree 82481.15339 82757.59187-76670.09038 -155.70166 505.55893 216.56158 E(xc) -1468.98707 -1470.73232 -1471.08391 -0.84294 3.27757 1.04541 Local ************************156287.29377 425.02891 -1442.26771 -589.43907 n-local -845.97307 -845.68069 -849.28648 -0.32776 5.51433 1.02690 augment 208.21267 214.36568 214.56589 2.27960 -10.19777 -4.11423 Kinetic 6077.68551 6162.39300 6167.82948 32.78934 -151.70862 -59.62440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73312 -6.91835 -6.09222 0.06136 0.20913 0.02339 ------------------------------------------------------------------------------------- Total 3.96859 3.32687 -2.02955 -1.64858 0.58735 -0.50580 in kB 3.42570 2.87176 -1.75192 -1.42306 0.50700 -0.43660 external pressure = 1.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.133E+01 -.277E+01 0.143E+03 -.105E+01 0.275E+01 -.145E+03 -.268E+00 -.706E-01 0.185E+01 0.407E-03 0.203E-02 0.528E-01 0.133E+01 -.277E+01 0.143E+03 -.105E+01 0.275E+01 -.145E+03 -.268E+00 -.706E-01 0.185E+01 0.188E-03 0.178E-02 0.527E-01 -.265E+01 0.182E+01 -.282E+03 0.206E+01 -.151E+01 0.280E+03 0.676E+00 -.404E+00 0.235E+01 0.752E-03 -.255E-03 0.472E-01 -.265E+01 0.182E+01 -.282E+03 0.206E+01 -.151E+01 0.280E+03 0.676E+00 -.404E+00 0.235E+01 0.750E-03 -.261E-03 0.472E-01 -.143E+01 -.110E+02 -.267E+03 0.832E+00 0.115E+02 0.263E+03 0.635E+00 -.469E+00 0.307E+01 -.270E-03 -.964E-04 0.166E+00 0.374E+01 0.124E+02 0.989E+03 -.456E+01 -.129E+02 -.993E+03 0.119E+01 0.770E+00 0.440E+01 -.579E-02 -.145E-01 0.102E+00 -.143E+01 -.110E+02 -.267E+03 0.832E+00 0.115E+02 0.263E+03 0.635E+00 -.469E+00 0.307E+01 -.234E-03 -.192E-03 0.166E+00 0.373E+01 0.124E+02 0.989E+03 -.456E+01 -.129E+02 -.993E+03 0.119E+01 0.770E+00 0.440E+01 0.193E-02 -.131E-01 0.105E+00 -.147E+03 0.135E+03 -.371E+03 0.175E+03 -.163E+03 0.378E+03 -.283E+02 0.272E+02 -.749E+01 -.602E-03 -.909E-03 0.165E+00 0.221E+03 -.172E+03 0.111E+04 -.254E+03 0.204E+03 -.112E+04 0.329E+02 -.314E+02 0.146E+02 -.369E-01 0.397E-01 0.256E-01 -.147E+03 0.135E+03 -.371E+03 0.175E+03 -.163E+03 0.378E+03 -.283E+02 0.272E+02 -.749E+01 -.641E-03 -.890E-03 0.165E+00 0.221E+03 -.172E+03 0.111E+04 -.254E+03 0.204E+03 -.112E+04 0.329E+02 -.314E+02 0.146E+02 -.384E-01 0.378E-01 0.244E-01 0.237E+01 -.148E+03 -.659E+03 -.267E+01 0.175E+03 0.687E+03 0.355E+00 -.266E+02 -.280E+02 -.109E-02 -.175E-02 0.170E+00 -.992E+01 0.214E+03 0.127E+04 0.119E+02 -.250E+03 -.131E+04 -.191E+01 0.357E+02 0.387E+02 0.156E-03 -.436E-01 -.600E-01 0.237E+01 -.148E+03 -.659E+03 -.267E+01 0.175E+03 0.687E+03 0.355E+00 -.266E+02 -.280E+02 -.109E-02 -.178E-02 0.170E+00 -.992E+01 0.214E+03 0.127E+04 0.119E+02 -.250E+03 -.131E+04 -.191E+01 0.357E+02 0.387E+02 0.228E-02 -.445E-01 -.603E-01 -.619E+02 -.112E+03 0.248E+03 0.723E+02 0.131E+03 -.290E+03 -.103E+02 -.184E+02 0.419E+02 0.707E-03 0.124E-02 0.159E+00 0.658E+02 0.115E+03 0.545E+03 -.739E+02 -.131E+03 -.512E+03 0.805E+01 0.160E+02 -.331E+02 -.143E-01 -.294E-01 0.176E+00 -.619E+02 -.112E+03 0.248E+03 0.723E+02 0.131E+03 -.290E+03 -.103E+02 -.184E+02 0.419E+02 0.860E-03 0.917E-03 0.159E+00 0.658E+02 0.115E+03 0.545E+03 -.739E+02 -.131E+03 -.512E+03 0.805E+01 0.160E+02 -.331E+02 -.125E-01 -.292E-01 0.177E+00 0.207E+03 0.102E+03 -.239E+03 -.245E+03 -.122E+03 0.236E+03 0.379E+02 0.205E+02 0.254E+01 -.206E-03 -.734E-03 0.164E+00 -.270E+03 -.985E+02 0.995E+03 0.309E+03 0.117E+03 -.997E+03 -.391E+02 -.181E+02 0.179E+01 0.456E-01 0.229E-01 0.649E-01 0.207E+03 0.102E+03 -.239E+03 -.245E+03 -.122E+03 0.236E+03 0.379E+02 0.205E+02 0.254E+01 -.257E-03 -.816E-03 0.164E+00 -.270E+03 -.985E+02 0.995E+03 0.309E+03 0.117E+03 -.997E+03 -.391E+02 -.181E+02 0.179E+01 0.483E-01 0.238E-01 0.651E-01 -.162E+02 -.320E+02 0.214E+03 -.153E+00 0.362E+02 -.249E+03 0.161E+02 -.415E+01 0.343E+02 0.111E-02 0.308E-03 0.161E+00 0.280E+02 0.412E+02 0.605E+03 -.200E+02 -.500E+02 -.575E+03 -.789E+01 0.875E+01 -.303E+02 -.815E-02 0.563E-02 0.156E+00 -.162E+02 -.320E+02 0.214E+03 -.153E+00 0.362E+02 -.249E+03 0.161E+02 -.415E+01 0.343E+02 0.730E-03 0.962E-04 0.161E+00 0.280E+02 0.412E+02 0.605E+03 -.200E+02 -.500E+02 -.575E+03 -.789E+01 0.875E+01 -.303E+02 -.603E-02 0.318E-02 0.155E+00 -.386E+02 0.413E+02 0.198E+02 0.761E+02 -.586E+02 -.225E+02 -.373E+02 0.174E+02 0.255E+01 -.724E-03 0.105E-03 0.162E+00 0.363E+02 -.557E+02 0.766E+03 -.620E+02 0.639E+02 -.753E+03 0.255E+02 -.814E+01 -.129E+02 -.582E-02 0.231E-01 0.128E+00 -.386E+02 0.413E+02 0.198E+02 0.761E+02 -.586E+02 -.225E+02 -.373E+02 0.174E+02 0.255E+01 -.796E-03 0.368E-03 0.162E+00 0.363E+02 -.557E+02 0.766E+03 -.620E+02 0.639E+02 -.753E+03 0.255E+02 -.814E+01 -.129E+02 -.341E-02 0.239E-01 0.127E+00 0.543E+02 -.728E+01 0.257E+03 -.783E+02 0.345E+02 -.257E+03 0.239E+02 -.273E+02 -.105E+00 0.200E-02 0.320E-02 0.171E+00 -.515E+02 0.110E+02 0.532E+03 0.562E+02 -.420E+02 -.525E+03 -.489E+01 0.312E+02 -.688E+01 0.160E-01 -.754E-03 0.161E+00 0.543E+02 -.728E+01 0.257E+03 -.783E+02 0.345E+02 -.257E+03 0.239E+02 -.273E+02 -.105E+00 0.119E-02 0.245E-02 0.171E+00 -.515E+02 0.110E+02 0.532E+03 0.562E+02 -.420E+02 -.525E+03 -.489E+01 0.312E+02 -.688E+01 0.155E-01 -.344E-03 0.160E+00 -.390E+01 0.109E+02 -.789E+03 -.330E+01 -.128E+02 0.821E+03 0.678E+01 0.192E+01 -.313E+02 0.270E-02 -.295E-02 0.161E+00 -.273E+02 0.348E+01 -.972E+03 0.146E+02 0.538E+00 0.935E+03 0.126E+02 -.399E+01 0.369E+02 0.242E-01 -.353E-02 0.143E+00 -.390E+01 0.109E+02 -.789E+03 -.330E+01 -.128E+02 0.821E+03 0.678E+01 0.192E+01 -.313E+02 0.273E-02 -.294E-02 0.161E+00 -.273E+02 0.348E+01 -.972E+03 0.146E+02 0.538E+00 0.935E+03 0.126E+02 -.399E+01 0.369E+02 0.242E-01 -.354E-02 0.143E+00 -.741E+01 0.404E+01 -.753E+03 0.302E+02 -.220E+02 0.757E+03 -.229E+02 0.178E+02 -.353E+01 -.373E-02 0.460E-02 0.163E+00 -.527E+01 0.872E+00 -.103E+04 0.413E+02 0.857E+01 0.104E+04 -.360E+02 -.938E+01 -.573E+01 -.175E-01 0.569E-02 0.118E+00 -.741E+01 0.404E+01 -.753E+03 0.302E+02 -.220E+02 0.757E+03 -.229E+02 0.178E+02 -.353E+01 -.372E-02 0.463E-02 0.163E+00 -.527E+01 0.872E+00 -.103E+04 0.413E+02 0.857E+01 0.104E+04 -.360E+02 -.938E+01 -.573E+01 -.175E-01 0.573E-02 0.118E+00 -.138E+01 -.220E+02 -.105E+04 0.225E+01 0.212E+02 0.101E+04 -.807E+00 0.845E+00 0.400E+02 -.899E-02 0.101E-01 0.759E-01 -.839E+01 0.152E+02 -.538E+03 0.999E+01 -.186E+02 0.567E+03 -.169E+01 0.339E+01 -.295E+02 0.118E-02 0.685E-03 0.166E+00 -.138E+01 -.220E+02 -.105E+04 0.225E+01 0.212E+02 0.101E+04 -.807E+00 0.845E+00 0.400E+02 -.898E-02 0.101E-01 0.759E-01 -.839E+01 0.152E+02 -.538E+03 0.999E+01 -.186E+02 0.567E+03 -.169E+01 0.339E+01 -.295E+02 0.119E-02 0.741E-03 0.166E+00 0.303E+00 -.342E+02 -.486E+02 -.197E+01 0.389E+02 0.551E+02 0.166E+01 -.462E+01 -.656E+01 0.586E-04 -.886E-04 0.269E-01 0.153E+01 0.276E+02 0.184E+03 0.201E+00 -.316E+02 -.190E+03 -.185E+01 0.391E+01 0.610E+01 -.611E-02 0.477E-02 0.248E-01 0.303E+00 -.342E+02 -.486E+02 -.197E+01 0.389E+02 0.551E+02 0.166E+01 -.462E+01 -.656E+01 0.277E-04 -.975E-04 0.270E-01 0.152E+01 0.276E+02 0.184E+03 0.201E+00 -.316E+02 -.190E+03 -.185E+01 0.391E+01 0.610E+01 -.552E-02 0.406E-02 0.243E-01 -.525E+02 0.240E+02 0.179E+02 0.592E+02 -.288E+02 -.167E+02 -.649E+01 0.480E+01 -.123E+01 -.182E-03 0.193E-03 0.270E-01 0.411E+02 -.212E+02 0.125E+03 -.467E+02 0.261E+02 -.127E+03 0.541E+01 -.489E+01 0.171E+01 -.910E-04 -.233E-02 0.252E-01 -.525E+02 0.240E+02 0.179E+02 0.592E+02 -.288E+02 -.167E+02 -.649E+01 0.480E+01 -.123E+01 -.209E-03 0.141E-03 0.271E-01 0.411E+02 -.212E+02 0.125E+03 -.467E+02 0.261E+02 -.127E+03 0.541E+01 -.489E+01 0.171E+01 0.470E-03 -.277E-02 0.253E-01 0.491E+02 0.252E+02 0.340E+02 -.561E+02 -.290E+02 -.360E+02 0.697E+01 0.366E+01 0.187E+01 0.607E-05 -.775E-04 0.271E-01 -.362E+02 -.329E+02 0.126E+03 0.428E+02 0.373E+02 -.126E+03 -.629E+01 -.442E+01 0.358E-01 -.231E-02 -.410E-03 0.223E-01 0.491E+02 0.252E+02 0.340E+02 -.561E+02 -.290E+02 -.360E+02 0.697E+01 0.366E+01 0.187E+01 -.348E-04 -.186E-04 0.271E-01 -.362E+02 -.329E+02 0.126E+03 0.428E+02 0.373E+02 -.126E+03 -.629E+01 -.442E+01 0.358E-01 -.197E-02 -.189E-03 0.221E-01 0.221E+02 -.458E+02 -.336E+02 -.239E+02 0.530E+02 0.368E+02 0.187E+01 -.714E+01 -.328E+01 -.241E-05 -.336E-04 0.272E-01 -.121E+02 0.288E+02 0.190E+03 0.130E+02 -.350E+02 -.195E+03 -.778E+00 0.611E+01 0.486E+01 0.112E-02 0.102E-01 0.170E-01 0.221E+02 -.458E+02 -.336E+02 -.239E+02 0.530E+02 0.368E+02 0.187E+01 -.714E+01 -.328E+01 -.157E-04 -.229E-04 0.272E-01 -.121E+02 0.288E+02 0.190E+03 0.130E+02 -.350E+02 -.195E+03 -.778E+00 0.611E+01 0.486E+01 0.166E-02 0.102E-01 0.171E-01 -.360E+02 0.218E+02 -.177E+02 0.416E+02 -.237E+02 0.231E+02 -.563E+01 0.202E+01 -.567E+01 0.221E-03 0.125E-03 0.277E-01 0.748E+01 -.191E+02 0.166E+03 -.109E+02 0.209E+02 -.173E+03 0.343E+01 -.180E+01 0.645E+01 0.658E-02 -.909E-03 0.282E-01 -.360E+02 0.218E+02 -.177E+02 0.416E+02 -.237E+02 0.231E+02 -.563E+01 0.202E+01 -.567E+01 0.147E-03 0.627E-04 0.276E-01 0.748E+01 -.191E+02 0.166E+03 -.109E+02 0.209E+02 -.173E+03 0.343E+01 -.180E+01 0.645E+01 0.647E-02 -.722E-03 0.280E-01 0.898E+01 0.453E+02 0.101E+03 -.957E+01 -.508E+02 -.107E+03 0.573E+00 0.534E+01 0.537E+01 -.318E-03 -.253E-03 0.299E-01 -.249E+02 -.594E+02 0.461E+02 0.271E+02 0.660E+02 -.421E+02 -.219E+01 -.674E+01 -.424E+01 0.109E-02 -.221E-03 0.265E-01 0.898E+01 0.453E+02 0.101E+03 -.957E+01 -.508E+02 -.107E+03 0.573E+00 0.534E+01 0.537E+01 -.561E-03 -.445E-03 0.296E-01 -.249E+02 -.594E+02 0.461E+02 0.271E+02 0.660E+02 -.421E+02 -.219E+01 -.674E+01 -.424E+01 0.100E-02 -.141E-03 0.264E-01 0.267E+02 -.274E+02 -.595E+02 -.295E+02 0.323E+02 0.538E+02 0.282E+01 -.453E+01 0.529E+01 -.398E-04 0.141E-03 0.271E-01 0.299E+02 0.512E+02 -.233E+03 -.332E+02 -.558E+02 0.239E+03 0.334E+01 0.477E+01 -.546E+01 0.455E-02 0.203E-02 0.953E-02 0.267E+02 -.274E+02 -.595E+02 -.295E+02 0.323E+02 0.538E+02 0.282E+01 -.453E+01 0.529E+01 -.382E-04 0.142E-03 0.271E-01 0.299E+02 0.512E+02 -.233E+03 -.332E+02 -.558E+02 0.239E+03 0.334E+01 0.477E+01 -.546E+01 0.454E-02 0.202E-02 0.953E-02 -.410E+02 0.212E+02 -.932E+02 0.471E+02 -.244E+02 0.899E+02 -.558E+01 0.318E+01 0.303E+01 0.344E-03 -.719E-03 0.275E-01 -.722E+02 -.351E+02 -.204E+03 0.789E+02 0.384E+02 0.207E+03 -.666E+01 -.334E+01 -.300E+01 -.207E-02 -.227E-02 0.147E-01 -.410E+02 0.212E+02 -.932E+02 0.471E+02 -.244E+02 0.899E+02 -.558E+01 0.318E+01 0.303E+01 0.343E-03 -.721E-03 0.276E-01 -.722E+02 -.351E+02 -.204E+03 0.789E+02 0.384E+02 0.207E+03 -.666E+01 -.334E+01 -.300E+01 -.207E-02 -.227E-02 0.147E-01 0.381E+02 0.857E+01 -.746E+02 -.436E+02 -.108E+02 0.704E+02 0.534E+01 0.227E+01 0.424E+01 -.255E-03 0.137E-04 0.276E-01 0.714E+02 -.317E+02 -.209E+03 -.781E+02 0.347E+02 0.212E+03 0.670E+01 -.298E+01 -.342E+01 -.926E-03 0.381E-03 0.136E-01 0.381E+02 0.857E+01 -.746E+02 -.436E+02 -.108E+02 0.704E+02 0.534E+01 0.227E+01 0.424E+01 -.255E-03 0.183E-04 0.276E-01 0.714E+02 -.317E+02 -.209E+03 -.781E+02 0.347E+02 0.212E+03 0.670E+01 -.298E+01 -.342E+01 -.931E-03 0.386E-03 0.136E-01 0.111E+02 -.617E+02 -.153E+03 -.124E+02 0.695E+02 0.156E+03 0.126E+01 -.771E+01 -.264E+01 -.154E-03 0.813E-03 0.267E-01 0.144E+02 0.490E+02 -.128E+03 -.162E+02 -.552E+02 0.124E+03 0.187E+01 0.612E+01 0.407E+01 -.573E-03 0.109E-02 0.228E-01 0.111E+02 -.617E+02 -.153E+03 -.124E+02 0.695E+02 0.156E+03 0.126E+01 -.771E+01 -.264E+01 -.154E-03 0.818E-03 0.267E-01 0.144E+02 0.490E+02 -.128E+03 -.162E+02 -.552E+02 0.124E+03 0.187E+01 0.612E+01 0.407E+01 -.576E-03 0.110E-02 0.228E-01 0.688E+02 -.871E+01 -.228E+03 -.756E+02 0.937E+01 0.232E+03 0.664E+01 -.723E+00 -.466E+01 0.138E-02 0.149E-02 0.358E-03 0.388E+02 0.474E+01 -.289E+02 -.452E+02 -.551E+01 0.248E+02 0.648E+01 0.714E+00 0.407E+01 -.111E-03 0.381E-05 0.273E-01 0.688E+02 -.871E+01 -.228E+03 -.756E+02 0.937E+01 0.232E+03 0.664E+01 -.723E+00 -.466E+01 0.138E-02 0.149E-02 0.358E-03 0.388E+02 0.474E+01 -.289E+02 -.452E+02 -.551E+01 0.248E+02 0.648E+01 0.714E+00 0.407E+01 -.111E-03 0.127E-04 0.273E-01 -.671E+02 -.559E+01 -.230E+03 0.738E+02 0.594E+01 0.235E+03 -.651E+01 -.359E+00 -.497E+01 -.300E-02 -.109E-03 -.597E-04 -.365E+02 0.208E+01 -.284E+02 0.427E+02 -.232E+01 0.238E+02 -.615E+01 0.180E+00 0.444E+01 0.304E-03 0.234E-04 0.276E-01 -.671E+02 -.559E+01 -.230E+03 0.738E+02 0.594E+01 0.235E+03 -.651E+01 -.359E+00 -.497E+01 -.301E-02 -.111E-03 -.589E-04 -.365E+02 0.208E+01 -.284E+02 0.427E+02 -.232E+01 0.238E+02 -.615E+01 0.180E+00 0.444E+01 0.301E-03 0.119E-04 0.276E-01 ----------------------------------------------------------------------------------------------- 0.369E+02 -.539E+02 -.924E+02 -.306E-12 0.150E-11 -.136E-11 -.369E+02 0.538E+02 0.853E+02 -.260E-02 0.654E-01 0.706E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00454 -0.00527 15.16231 0.013305 -0.085984 0.308274 3.60069 4.94503 15.16231 0.013305 -0.085984 0.308274 6.76549 8.95123 21.10105 0.078557 -0.096408 0.338179 3.16026 4.00093 21.10105 0.078557 -0.096408 0.338179 3.21911 8.13930 18.29714 0.041044 0.056091 0.010610 3.98117 1.77977 12.37357 0.371203 0.255934 0.056818 6.82435 3.18900 18.29714 0.041044 0.056091 0.010610 0.37593 6.73007 12.37357 0.371203 0.255934 0.056818 0.67938 2.18895 18.64443 0.118285 -0.084098 0.182413 6.54911 7.73816 12.09821 -0.280444 0.299618 0.097991 4.28462 7.13925 18.64443 0.118285 -0.084098 0.182413 2.94387 2.78787 12.09821 -0.280444 0.299618 0.097991 3.18215 9.16905 19.39823 0.045744 0.124486 0.213372 4.03407 0.77490 11.32579 0.053372 -0.264101 -0.169131 6.78738 4.21876 19.39823 0.045744 0.124486 0.213372 0.42883 5.72520 11.32579 0.053372 -0.264101 -0.169131 3.54113 8.76448 17.00770 0.004810 0.110346 -0.030566 3.68594 1.13098 13.72621 -0.100295 -0.114044 0.410863 7.14636 3.81419 17.00770 0.004810 0.110346 -0.030566 0.08071 6.08128 13.72621 -0.100295 -0.114044 0.410863 1.89902 7.46705 18.23462 -0.171311 -0.147469 0.153255 5.31004 2.46494 12.53402 0.075839 0.001415 0.051578 5.50425 2.51676 18.23462 -0.171311 -0.147469 0.153255 1.70480 7.41523 12.53402 0.075839 0.001415 0.051578 1.55690 0.69269 16.39772 -0.188037 0.072890 0.002220 5.58421 9.17005 14.19753 0.073223 -0.048309 0.022567 5.16213 5.64298 16.39772 -0.188037 0.072890 0.002220 1.97897 4.21975 14.19753 0.073223 -0.048309 0.022567 2.40997 4.95977 17.04401 0.156767 0.125044 0.004972 4.89914 4.85598 13.67856 -0.236437 0.038003 0.094378 6.01520 0.00948 17.04401 0.156767 0.125044 0.004972 1.29391 9.80628 13.67856 -0.236437 0.038003 0.094378 0.33353 7.89800 15.81366 -0.080252 -0.002491 0.145922 6.71709 1.94966 14.83873 -0.196127 0.160307 0.091180 3.93876 2.94770 15.81366 -0.080252 -0.002491 0.145922 3.11185 6.89995 14.83873 -0.196127 0.160307 0.091180 1.08508 0.34029 20.52122 -0.440898 -0.089307 0.405647 1.07106 7.62007 22.04776 -0.106448 0.034980 -0.052206 4.69031 5.29058 20.52122 -0.440898 -0.089307 0.405647 4.67630 2.66977 22.04776 -0.106448 0.034980 -0.052206 1.70880 5.23905 20.57867 -0.054608 -0.117303 -0.009587 1.79652 2.58925 22.07673 0.087451 0.060282 -0.006272 5.31404 0.28876 20.57867 -0.054608 -0.117303 -0.009587 5.40176 7.53954 22.07673 0.087451 0.060282 -0.006272 3.18378 5.13003 22.99110 0.052102 0.039244 0.029299 3.18899 2.77806 19.55199 -0.094236 -0.022524 -0.035321 6.78901 0.17974 22.99110 0.052102 0.039244 0.029299 6.79423 7.72836 19.55199 -0.094236 -0.022524 -0.035321 1.37697 1.22818 17.19456 -0.029691 -0.000241 -0.045040 5.82969 8.65774 13.37537 -0.105240 -0.041459 -0.033282 4.98220 6.17847 17.19456 -0.029691 -0.000241 -0.045040 2.22445 3.70745 13.37537 -0.105240 -0.041459 -0.033282 2.33174 0.12394 16.57643 0.113750 -0.063385 -0.050088 4.87226 9.82208 13.95320 -0.119373 0.043522 -0.092856 5.93698 5.07424 16.57643 0.113750 -0.063385 -0.050088 1.26703 4.87178 13.95320 -0.119373 0.043522 -0.092856 1.55132 4.53696 16.82763 -0.064032 -0.189400 -0.051339 5.71916 5.40994 13.66495 0.275825 -0.034428 -0.081582 5.15655 9.48726 16.82763 -0.064032 -0.189400 -0.051339 2.11392 0.45964 13.66495 0.275825 -0.034428 -0.081582 2.16250 5.82402 17.43459 0.060724 0.027654 -0.034195 5.01330 4.08587 13.07261 0.192562 -0.057214 -0.134011 5.76774 0.87372 17.43459 0.060724 0.027654 -0.034195 1.40806 9.03616 13.07261 0.192562 -0.057214 -0.134011 1.00632 7.64218 16.47208 -0.014110 0.070382 -0.257953 6.25847 2.21080 13.99114 -0.032296 -0.036239 -0.097796 4.61155 2.69188 16.47208 -0.014110 0.070382 -0.257953 2.65324 7.16109 13.99114 -0.032296 -0.036239 -0.097796 0.28190 7.18623 15.11845 -0.011907 -0.080229 -0.168632 6.96670 2.75579 15.33150 0.070115 -0.190587 -0.261392 3.88714 2.23593 15.11845 -0.011907 -0.080229 -0.168632 3.36146 7.70608 15.33150 0.070115 -0.190587 -0.261392 0.71820 0.93799 19.81110 0.019607 0.319228 -0.321302 0.68179 7.03770 22.74060 -0.023723 0.180315 -0.041032 4.32344 5.88829 19.81110 0.019607 0.319228 -0.321302 4.28702 2.08740 22.74060 -0.023723 0.180315 -0.041032 1.87024 9.79300 20.08136 0.403855 -0.088101 -0.217715 1.87929 8.01811 22.43783 0.056303 -0.008898 0.051644 5.47547 4.84270 20.08136 0.403855 -0.088101 -0.217715 5.48452 3.06781 22.43783 0.056303 -0.008898 0.051644 0.95099 4.93518 19.99148 -0.144113 0.048005 0.047674 0.97523 2.93789 22.47931 0.090070 -0.011782 -0.053353 4.55622 -0.01512 19.99148 -0.144113 0.048005 0.047674 4.58046 7.88819 22.47931 0.090070 -0.011782 -0.053353 1.54670 6.15018 20.88941 -0.097131 0.075165 -0.138491 1.52511 1.79042 21.54521 0.074772 -0.090821 -0.101016 5.15194 1.19988 20.88941 -0.097131 0.075165 -0.138491 5.13035 6.74072 21.54521 0.074772 -0.090821 -0.101016 2.39747 5.21547 23.56623 -0.149190 -0.069566 0.012596 2.35755 2.68915 19.01468 0.100334 -0.047932 -0.064090 6.00270 0.26517 23.56623 -0.149190 -0.069566 0.012596 5.96279 7.63945 19.01468 0.100334 -0.047932 -0.064090 0.34247 0.21949 23.60029 0.113207 -0.023546 -0.044634 0.38354 7.70889 18.95952 -0.002927 -0.037044 -0.138571 3.94771 5.16978 23.60029 0.113207 -0.023546 -0.044634 3.98878 2.75859 18.95952 -0.002927 -0.037044 -0.138571 ----------------------------------------------------------------------------------- total drift: 0.002693 -0.003948 -0.006634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2193145998 eV energy without entropy= -501.1566112492 energy(sigma->0) = -501.18796292 d Force = 0.1388199E+00[ 0.800E-01, 0.198E+00] d Energy = 0.1389042E+00-0.844E-04 d Force =-0.7125664E+02[-0.706E+02,-0.719E+02] d Ewald =-0.7125401E+02-0.263E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5508734E+00 (-0.3093541E+02) number of electron 320.0000024 magnetization augmentation part 24.4658303 magnetization free energy = -0.495710263450E+03 energy without entropy= -0.495687865653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2542281E+01 (-0.8299547E+00) number of electron 320.0000020 magnetization augmentation part 23.6986295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2415 0.2415 free energy = -0.498252544911E+03 energy without entropy= -0.498247532920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1940356E+01 (-0.8806578E-01) number of electron 320.0000024 magnetization augmentation part 24.4806489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5562 0.9327 0.1797 free energy = -0.496312189253E+03 energy without entropy= -0.496290880293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1097168E+00 (-0.2289917E-01) number of electron 320.0000023 magnetization augmentation part 24.2236130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 0.1722 0.9156 0.9156 free energy = -0.496202472417E+03 energy without entropy= -0.496138231439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.6171134E-01 (-0.5835430E-01) number of electron 320.0000024 magnetization augmentation part 24.4682527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 1.7297 0.9939 0.1686 0.3963 free energy = -0.496264183756E+03 energy without entropy= -0.496244682180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5604576E-01 (-0.9082005E-02) number of electron 320.0000024 magnetization augmentation part 24.4529710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 2.1901 0.1694 0.8798 0.6464 0.5226 free energy = -0.496208137992E+03 energy without entropy= -0.496184795766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1944308E-01 (-0.2517079E-02) number of electron 320.0000023 magnetization augmentation part 24.2295614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7559 2.1848 0.8700 0.6882 0.5119 0.1692 0.1117 free energy = -0.496188694912E+03 energy without entropy= -0.496126681622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6055457E-02 (-0.6289962E-02) number of electron 320.0000023 magnetization augmentation part 24.2610186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 2.1339 0.8160 0.8160 0.4956 0.1696 0.3335 0.0497 free energy = -0.496182639455E+03 energy without entropy= -0.496120461785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9910437E-02 (-0.2419906E-02) number of electron 320.0000023 magnetization augmentation part 24.3706928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 2.2956 0.9588 0.9588 0.7647 0.1696 0.4150 0.4150 0.0492 free energy = -0.496172729018E+03 energy without entropy= -0.496119330028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4206157E-02 (-0.1722193E-03) number of electron 320.0000023 magnetization augmentation part 24.2701363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 2.1818 1.3354 1.3354 0.8118 0.8118 0.4328 0.1696 0.3070 0.0492 free energy = -0.496176935175E+03 energy without entropy= -0.496111206651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5450567E-02 (-0.3032801E-03) number of electron 320.0000023 magnetization augmentation part 24.3216344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 2.6101 1.6895 1.2374 0.8681 0.8681 0.8339 0.1696 0.4331 0.3158 0.0492 free energy = -0.496171484608E+03 energy without entropy= -0.496109160486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1654752E-03 (-0.4221318E-04) number of electron 320.0000023 magnetization augmentation part 24.3194165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 2.5766 1.6561 1.1166 1.1166 0.9068 0.7555 0.7555 0.1696 0.4317 0.3146 0.0492 free energy = -0.496171650084E+03 energy without entropy= -0.496108929806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3263844E-03 (-0.4508204E-05) number of electron 320.0000023 magnetization augmentation part 24.3463596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 2.6153 1.6672 1.0751 1.0751 0.9129 0.7629 0.7629 0.1696 0.3129 0.4284 0.4284 0.0492 free energy = -0.496171323699E+03 energy without entropy= -0.496112696290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4978311E-04 (-0.2082096E-05) number of electron 320.0000023 magnetization augmentation part 24.3425984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.6821 1.7096 1.1919 1.1919 0.9644 0.8814 0.8814 0.6687 0.6687 0.1696 0.4311 0.3142 0.0492 free energy = -0.496171273916E+03 energy without entropy= -0.496111973370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4054781E-04 (-0.4124437E-06) number of electron 320.0000023 magnetization augmentation part 24.3451265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 2.7145 1.7817 1.7817 1.6729 1.0486 1.0486 0.9514 0.8093 0.8093 0.1696 0.3140 0.4316 0.5476 0.0492 free energy = -0.496171314464E+03 energy without entropy= -0.496112452029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3935209E-04 (-0.1866168E-05) number of electron 320.0000023 magnetization augmentation part 24.3413012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 2.6662 1.9046 1.5200 1.5200 1.2203 1.2203 0.1696 0.9103 0.8129 0.8129 0.3140 0.4315 0.6038 0.6038 0.0492 free energy = -0.496171275112E+03 energy without entropy= -0.496111770667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7480750E-05 (-0.5193565E-06) number of electron 320.0000023 magnetization augmentation part 24.3413012 magnetization free energy = -0.496171267631E+03 energy without entropy= -0.496111506358E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2974 2 -41.2974 3 -44.6094 4 -44.6094 5 -99.3319 6 -96.3130 7 -99.3319 8 -96.3129 9 -79.0975 10 -76.2213 11 -79.0975 12 -76.2212 13 -79.2632 14 -75.9857 15 -79.2632 16 -75.9859 17 -78.7094 18 -76.3983 19 -78.7094 20 -76.3983 21 -78.9100 22 -76.2974 23 -78.9100 24 -76.2978 25 -78.1987 26 -76.8137 27 -78.1987 28 -76.8137 29 -78.2200 30 -76.5905 31 -78.2200 32 -76.5905 33 -77.5959 34 -77.4217 35 -77.5959 36 -77.4217 37 -80.2891 38 -81.8595 39 -80.2891 40 -81.8595 41 -80.1277 42 -80.9161 43 -80.1277 44 -80.9161 45 -81.7088 46 -79.6245 47 -81.7088 48 -79.6245 49 -42.3032 50 -39.9572 51 -42.3032 52 -39.9573 53 -41.8885 54 -39.9530 55 -41.8885 56 -39.9530 57 -41.8570 58 -39.8260 59 -41.8570 60 -39.8260 61 -42.1470 62 -39.9535 63 -42.1470 64 -39.9535 65 -41.5795 66 -40.3033 67 -41.5795 68 -40.3033 69 -40.6199 70 -41.1110 71 -40.6199 72 -41.1110 73 -43.4446 74 -45.4518 75 -43.4446 76 -45.4518 77 -43.1864 78 -45.5458 79 -43.1864 80 -45.5458 81 -42.8769 82 -44.6991 83 -42.8769 84 -44.6991 85 -43.8599 86 -44.0502 87 -43.8599 88 -44.0502 89 -45.4597 90 -42.8082 91 -45.4597 92 -42.8082 93 -45.3942 94 -42.7225 95 -45.3942 96 -42.7225 E-fermi : -2.2993 XC(G=0): -4.4286 alpha+bet : -3.1374 Fermi energy: -2.2993231017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8631 2.00000 2 -27.8509 2.00000 3 -26.5533 2.00000 4 -26.5230 2.00000 5 -26.3607 2.00000 6 -26.3350 2.00000 7 -25.5213 2.00000 8 -25.5186 2.00000 9 -25.0853 2.00000 10 -25.0745 2.00000 11 -24.9839 2.00000 12 -24.9209 2.00000 13 -24.6260 2.00000 14 -24.6146 2.00000 15 -24.1496 2.00000 16 -24.1387 2.00000 17 -23.7158 2.00000 18 -23.7016 2.00000 19 -23.6047 2.00000 20 -23.5964 2.00000 21 -23.5383 2.00000 22 -23.5027 2.00000 23 -23.0448 2.00000 24 -22.9654 2.00000 25 -22.9445 2.00000 26 -22.9295 2.00000 27 -22.2204 2.00000 28 -22.2199 2.00000 29 -21.8946 2.00000 30 -21.8910 2.00000 31 -21.4871 2.00000 32 -21.3587 2.00000 33 -21.2425 2.00000 34 -21.1872 2.00000 35 -20.8694 2.00000 36 -20.8130 2.00000 37 -20.7365 2.00000 38 -20.6921 2.00000 39 -20.6265 2.00000 40 -20.4656 2.00000 41 -14.3360 2.00000 42 -14.3296 2.00000 43 -14.1081 2.00000 44 -14.0748 2.00000 45 -14.0551 2.00000 46 -13.7605 2.00000 47 -13.2685 2.00000 48 -13.2545 2.00000 49 -12.9978 2.00000 50 -12.9321 2.00000 51 -12.8597 2.00000 52 -12.6398 2.00000 53 -12.5212 2.00000 54 -12.3490 2.00000 55 -11.7109 2.00000 56 -11.5036 2.00000 57 -11.4217 2.00000 58 -11.2844 2.00000 59 -11.1673 2.00000 60 -11.1335 2.00000 61 -10.9809 2.00000 62 -10.9673 2.00000 63 -10.9143 2.00000 64 -10.8781 2.00000 65 -10.8304 2.00000 66 -10.8040 2.00000 67 -10.5964 2.00000 68 -10.5682 2.00000 69 -10.3987 2.00000 70 -10.2742 2.00000 71 -10.2587 2.00000 72 -10.1029 2.00000 73 -10.0322 2.00000 74 -10.0319 2.00000 75 -9.9538 2.00000 76 -9.8584 2.00000 77 -9.8164 2.00000 78 -9.7233 2.00000 79 -9.6609 2.00000 80 -9.6561 2.00000 81 -9.5705 2.00000 82 -9.4552 2.00000 83 -9.4053 2.00000 84 -9.0416 2.00000 85 -9.0004 2.00000 86 -8.9125 2.00000 87 -8.7941 2.00000 88 -8.7736 2.00000 89 -8.4079 2.00000 90 -8.3918 2.00000 91 -8.3668 2.00000 92 -8.2241 2.00000 93 -8.1315 2.00000 94 -8.1307 2.00000 95 -8.0613 2.00000 96 -7.9910 2.00000 97 -7.9041 2.00000 98 -7.8548 2.00000 99 -7.7835 2.00000 100 -7.7730 2.00000 101 -7.6231 2.00000 102 -7.6208 2.00000 103 -7.5630 2.00000 104 -7.5016 2.00000 105 -7.4982 2.00000 106 -7.4295 2.00000 107 -7.3977 2.00000 108 -7.3769 2.00000 109 -7.3410 2.00000 110 -7.2123 2.00000 111 -7.2117 2.00000 112 -7.1467 2.00000 113 -7.1004 2.00000 114 -7.0875 2.00000 115 -6.9954 2.00000 116 -6.9350 2.00000 117 -6.9348 2.00000 118 -6.8292 2.00000 119 -6.6798 2.00000 120 -6.6762 2.00000 121 -6.6068 2.00000 122 -6.5865 2.00000 123 -6.4274 2.00000 124 -6.2888 2.00000 125 -6.1425 2.00000 126 -5.9631 2.00000 127 -5.5282 2.00000 128 -5.5205 2.00000 129 -5.4098 2.00000 130 -5.3908 2.00000 131 -5.3265 2.00000 132 -5.2966 2.00000 133 -5.2334 2.00000 134 -5.2069 2.00000 135 -5.1217 2.00000 136 -5.0357 2.00000 137 -4.9532 2.00000 138 -4.7587 2.00000 139 -4.7410 2.00000 140 -4.6845 2.00000 141 -4.6336 2.00000 142 -4.5662 2.00000 143 -4.3778 2.00000 144 -4.2998 2.00000 145 -4.2745 2.00000 146 -4.2269 2.00000 147 -4.1923 2.00000 148 -4.1334 2.00000 149 -4.1108 2.00000 150 -4.0970 2.00000 151 -3.9395 2.00000 152 -3.9171 2.00000 153 -3.4495 2.00000 154 -3.4454 2.00000 155 -2.6772 2.00000 156 -2.6369 2.00000 157 -2.5914 2.00000 158 -2.4355 1.99988 159 -2.3924 1.99156 160 -2.3323 1.64860 161 -2.3082 1.19881 162 -1.3863 0.00000 163 -1.1937 0.00000 164 -0.2975 0.00000 165 0.0836 0.00000 166 0.7530 0.00000 167 0.8111 0.00000 168 0.8992 0.00000 169 1.3149 0.00000 170 1.3555 0.00000 171 1.5196 0.00000 172 1.9658 0.00000 173 1.9802 0.00000 174 2.2517 0.00000 175 2.3247 0.00000 176 2.5047 0.00000 177 2.6063 0.00000 178 2.6403 0.00000 179 3.0136 0.00000 180 3.0842 0.00000 181 3.1657 0.00000 182 3.1674 0.00000 183 3.3317 0.00000 184 3.4641 0.00000 185 3.6028 0.00000 186 3.6336 0.00000 187 3.7224 0.00000 188 3.7279 0.00000 189 3.8733 0.00000 190 3.8839 0.00000 191 3.9949 0.00000 192 3.9974 0.00000 193 4.0667 0.00000 194 4.1416 0.00000 195 4.2682 0.00000 196 4.3105 0.00000 197 4.3190 0.00000 198 4.3995 0.00000 199 4.4365 0.00000 200 4.4792 0.00000 201 4.5048 0.00000 202 4.6202 0.00000 203 4.7364 0.00000 204 4.7577 0.00000 205 4.9663 0.00000 206 4.9749 0.00000 207 5.0412 0.00000 208 5.0810 0.00000 209 5.0859 0.00000 210 5.1923 0.00000 211 5.2593 0.00000 212 5.2903 0.00000 213 5.3514 0.00000 214 5.4202 0.00000 215 5.5185 0.00000 216 5.5545 0.00000 217 5.6168 0.00000 218 5.6838 0.00000 219 5.6978 0.00000 220 5.7449 0.00000 221 5.8056 0.00000 222 5.8262 0.00000 223 5.9046 0.00000 224 5.9251 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8583 2.00000 2 -27.8522 2.00000 3 -26.5453 2.00000 4 -26.5301 2.00000 5 -26.3544 2.00000 6 -26.3415 2.00000 7 -25.5217 2.00000 8 -25.5204 2.00000 9 -25.0825 2.00000 10 -25.0771 2.00000 11 -24.9584 2.00000 12 -24.9250 2.00000 13 -24.6457 2.00000 14 -24.6396 2.00000 15 -24.1858 2.00000 16 -24.1847 2.00000 17 -23.7021 2.00000 18 -23.6964 2.00000 19 -23.5929 2.00000 20 -23.5795 2.00000 21 -23.4843 2.00000 22 -23.4723 2.00000 23 -23.0658 2.00000 24 -23.0328 2.00000 25 -22.9059 2.00000 26 -22.8897 2.00000 27 -22.2201 2.00000 28 -22.2199 2.00000 29 -21.8973 2.00000 30 -21.8955 2.00000 31 -21.4467 2.00000 32 -21.3755 2.00000 33 -21.2401 2.00000 34 -21.2217 2.00000 35 -20.8487 2.00000 36 -20.8198 2.00000 37 -20.7475 2.00000 38 -20.7340 2.00000 39 -20.5538 2.00000 40 -20.4851 2.00000 41 -14.3221 2.00000 42 -14.3182 2.00000 43 -14.1446 2.00000 44 -14.0862 2.00000 45 -14.0497 2.00000 46 -13.9806 2.00000 47 -13.2765 2.00000 48 -13.2639 2.00000 49 -13.0442 2.00000 50 -12.9762 2.00000 51 -12.8364 2.00000 52 -12.7600 2.00000 53 -12.3484 2.00000 54 -12.1081 2.00000 55 -11.6433 2.00000 56 -11.5149 2.00000 57 -11.4401 2.00000 58 -11.4207 2.00000 59 -11.0787 2.00000 60 -11.0763 2.00000 61 -11.0232 2.00000 62 -10.9207 2.00000 63 -10.8271 2.00000 64 -10.7971 2.00000 65 -10.7917 2.00000 66 -10.6805 2.00000 67 -10.6425 2.00000 68 -10.5724 2.00000 69 -10.4171 2.00000 70 -10.3303 2.00000 71 -10.2566 2.00000 72 -10.2290 2.00000 73 -10.0209 2.00000 74 -10.0099 2.00000 75 -9.9421 2.00000 76 -9.8524 2.00000 77 -9.7797 2.00000 78 -9.7578 2.00000 79 -9.7406 2.00000 80 -9.6837 2.00000 81 -9.4819 2.00000 82 -9.3489 2.00000 83 -9.2730 2.00000 84 -9.0505 2.00000 85 -9.0342 2.00000 86 -9.0068 2.00000 87 -8.8326 2.00000 88 -8.8211 2.00000 89 -8.4244 2.00000 90 -8.3938 2.00000 91 -8.3285 2.00000 92 -8.2548 2.00000 93 -8.1295 2.00000 94 -8.1248 2.00000 95 -8.0410 2.00000 96 -8.0081 2.00000 97 -7.9607 2.00000 98 -7.9136 2.00000 99 -7.8626 2.00000 100 -7.7775 2.00000 101 -7.7198 2.00000 102 -7.6413 2.00000 103 -7.5303 2.00000 104 -7.5031 2.00000 105 -7.5030 2.00000 106 -7.4791 2.00000 107 -7.3611 2.00000 108 -7.3196 2.00000 109 -7.2905 2.00000 110 -7.2330 2.00000 111 -7.2142 2.00000 112 -7.1802 2.00000 113 -7.0737 2.00000 114 -7.0171 2.00000 115 -6.9633 2.00000 116 -6.9274 2.00000 117 -6.9053 2.00000 118 -6.8498 2.00000 119 -6.7235 2.00000 120 -6.6901 2.00000 121 -6.6283 2.00000 122 -6.6211 2.00000 123 -6.3761 2.00000 124 -6.3120 2.00000 125 -6.0880 2.00000 126 -5.9905 2.00000 127 -5.6274 2.00000 128 -5.6216 2.00000 129 -5.4071 2.00000 130 -5.3718 2.00000 131 -5.3236 2.00000 132 -5.3146 2.00000 133 -5.2413 2.00000 134 -5.2344 2.00000 135 -5.0937 2.00000 136 -5.0298 2.00000 137 -4.8593 2.00000 138 -4.8327 2.00000 139 -4.7362 2.00000 140 -4.6978 2.00000 141 -4.6313 2.00000 142 -4.5987 2.00000 143 -4.3860 2.00000 144 -4.3441 2.00000 145 -4.2763 2.00000 146 -4.2676 2.00000 147 -4.2125 2.00000 148 -4.1877 2.00000 149 -4.0725 2.00000 150 -4.0654 2.00000 151 -3.8754 2.00000 152 -3.8729 2.00000 153 -3.4618 2.00000 154 -3.4558 2.00000 155 -2.6256 2.00000 156 -2.6023 2.00000 157 -2.4168 1.99911 158 -2.3961 1.99380 159 -2.3356 1.69578 160 -2.3233 1.50298 161 -2.3032 1.08652 162 -1.4645 0.00000 163 -0.9982 0.00000 164 -0.4538 0.00000 165 -0.3063 0.00000 166 0.1699 0.00000 167 0.5306 0.00000 168 1.1356 0.00000 169 1.4637 0.00000 170 1.6842 0.00000 171 1.9039 0.00000 172 1.9944 0.00000 173 2.4324 0.00000 174 2.4389 0.00000 175 2.5098 0.00000 176 2.5930 0.00000 177 2.7803 0.00000 178 2.8484 0.00000 179 2.9422 0.00000 180 2.9556 0.00000 181 3.1295 0.00000 182 3.1736 0.00000 183 3.4089 0.00000 184 3.4829 0.00000 185 3.5773 0.00000 186 3.5986 0.00000 187 3.6340 0.00000 188 3.7369 0.00000 189 3.8010 0.00000 190 3.8222 0.00000 191 3.8934 0.00000 192 4.0619 0.00000 193 4.1017 0.00000 194 4.2008 0.00000 195 4.2060 0.00000 196 4.2333 0.00000 197 4.3440 0.00000 198 4.4084 0.00000 199 4.4221 0.00000 200 4.4875 0.00000 201 4.5450 0.00000 202 4.5767 0.00000 203 4.6636 0.00000 204 4.7113 0.00000 205 4.7172 0.00000 206 4.7891 0.00000 207 4.8874 0.00000 208 4.9853 0.00000 209 5.1795 0.00000 210 5.1818 0.00000 211 5.2204 0.00000 212 5.3086 0.00000 213 5.3431 0.00000 214 5.3525 0.00000 215 5.5111 0.00000 216 5.5713 0.00000 217 5.5957 0.00000 218 5.6143 0.00000 219 5.7009 0.00000 220 5.7305 0.00000 221 5.7879 0.00000 222 5.8457 0.00000 223 5.8620 0.00000 224 5.9580 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8570 2.00000 2 -27.8570 2.00000 3 -26.5392 2.00000 4 -26.5392 2.00000 5 -26.3469 2.00000 6 -26.3469 2.00000 7 -25.5201 2.00000 8 -25.5201 2.00000 9 -25.0799 2.00000 10 -25.0799 2.00000 11 -24.9526 2.00000 12 -24.9526 2.00000 13 -24.6200 2.00000 14 -24.6199 2.00000 15 -24.1442 2.00000 16 -24.1442 2.00000 17 -23.7125 2.00000 18 -23.7125 2.00000 19 -23.5990 2.00000 20 -23.5990 2.00000 21 -23.5183 2.00000 22 -23.5183 2.00000 23 -23.0050 2.00000 24 -23.0050 2.00000 25 -22.9370 2.00000 26 -22.9370 2.00000 27 -22.2201 2.00000 28 -22.2201 2.00000 29 -21.8933 2.00000 30 -21.8933 2.00000 31 -21.4258 2.00000 32 -21.4258 2.00000 33 -21.2172 2.00000 34 -21.2172 2.00000 35 -20.8352 2.00000 36 -20.8352 2.00000 37 -20.7308 2.00000 38 -20.7307 2.00000 39 -20.5298 2.00000 40 -20.5298 2.00000 41 -14.3332 2.00000 42 -14.3332 2.00000 43 -14.0739 2.00000 44 -14.0739 2.00000 45 -13.9488 2.00000 46 -13.9488 2.00000 47 -13.2549 2.00000 48 -13.2549 2.00000 49 -12.9770 2.00000 50 -12.9770 2.00000 51 -12.6952 2.00000 52 -12.6952 2.00000 53 -12.4685 2.00000 54 -12.4685 2.00000 55 -11.5910 2.00000 56 -11.5910 2.00000 57 -11.3037 2.00000 58 -11.3037 2.00000 59 -11.2191 2.00000 60 -11.2191 2.00000 61 -10.9983 2.00000 62 -10.9983 2.00000 63 -10.9025 2.00000 64 -10.9025 2.00000 65 -10.7716 2.00000 66 -10.7716 2.00000 67 -10.5707 2.00000 68 -10.5707 2.00000 69 -10.4021 2.00000 70 -10.4021 2.00000 71 -10.1997 2.00000 72 -10.1997 2.00000 73 -10.0437 2.00000 74 -10.0437 2.00000 75 -9.8472 2.00000 76 -9.8472 2.00000 77 -9.7531 2.00000 78 -9.7531 2.00000 79 -9.5794 2.00000 80 -9.5794 2.00000 81 -9.5204 2.00000 82 -9.5204 2.00000 83 -9.2984 2.00000 84 -9.2984 2.00000 85 -9.0055 2.00000 86 -9.0055 2.00000 87 -8.8038 2.00000 88 -8.8038 2.00000 89 -8.3955 2.00000 90 -8.3955 2.00000 91 -8.2561 2.00000 92 -8.2561 2.00000 93 -8.0589 2.00000 94 -8.0589 2.00000 95 -7.9615 2.00000 96 -7.9615 2.00000 97 -7.8486 2.00000 98 -7.8486 2.00000 99 -7.7772 2.00000 100 -7.7772 2.00000 101 -7.7007 2.00000 102 -7.7007 2.00000 103 -7.5589 2.00000 104 -7.5589 2.00000 105 -7.4866 2.00000 106 -7.4866 2.00000 107 -7.3625 2.00000 108 -7.3625 2.00000 109 -7.3048 2.00000 110 -7.3048 2.00000 111 -7.2340 2.00000 112 -7.2340 2.00000 113 -7.0994 2.00000 114 -7.0994 2.00000 115 -6.9781 2.00000 116 -6.9781 2.00000 117 -6.8425 2.00000 118 -6.8425 2.00000 119 -6.6847 2.00000 120 -6.6847 2.00000 121 -6.6076 2.00000 122 -6.6076 2.00000 123 -6.2872 2.00000 124 -6.2872 2.00000 125 -6.0783 2.00000 126 -6.0783 2.00000 127 -5.5196 2.00000 128 -5.5196 2.00000 129 -5.3811 2.00000 130 -5.3811 2.00000 131 -5.3311 2.00000 132 -5.3311 2.00000 133 -5.2394 2.00000 134 -5.2394 2.00000 135 -5.1011 2.00000 136 -5.1011 2.00000 137 -4.8115 2.00000 138 -4.8115 2.00000 139 -4.7044 2.00000 140 -4.7044 2.00000 141 -4.6004 2.00000 142 -4.6004 2.00000 143 -4.3349 2.00000 144 -4.3349 2.00000 145 -4.2564 2.00000 146 -4.2564 2.00000 147 -4.1948 2.00000 148 -4.1948 2.00000 149 -4.1047 2.00000 150 -4.1047 2.00000 151 -3.9153 2.00000 152 -3.9153 2.00000 153 -3.4458 2.00000 154 -3.4458 2.00000 155 -2.6106 2.00000 156 -2.6106 2.00000 157 -2.4136 1.99877 158 -2.4136 1.99877 159 -2.3243 1.51996 160 -2.3242 1.51907 161 -2.2817 0.61812 162 -2.2817 0.61812 163 -0.3035 0.00000 164 -0.3035 0.00000 165 0.2870 0.00000 166 0.2870 0.00000 167 0.7874 0.00000 168 0.7874 0.00000 169 1.2429 0.00000 170 1.2429 0.00000 171 1.5552 0.00000 172 1.5552 0.00000 173 2.3091 0.00000 174 2.3091 0.00000 175 2.3833 0.00000 176 2.3833 0.00000 177 2.8736 0.00000 178 2.8736 0.00000 179 3.0620 0.00000 180 3.0620 0.00000 181 3.1819 0.00000 182 3.1819 0.00000 183 3.3428 0.00000 184 3.3428 0.00000 185 3.5981 0.00000 186 3.5981 0.00000 187 3.7230 0.00000 188 3.7230 0.00000 189 3.8214 0.00000 190 3.8214 0.00000 191 3.9867 0.00000 192 3.9867 0.00000 193 4.2074 0.00000 194 4.2075 0.00000 195 4.2594 0.00000 196 4.2594 0.00000 197 4.3627 0.00000 198 4.3628 0.00000 199 4.5133 0.00000 200 4.5134 0.00000 201 4.5629 0.00000 202 4.5631 0.00000 203 4.7495 0.00000 204 4.7495 0.00000 205 4.8535 0.00000 206 4.8535 0.00000 207 5.0376 0.00000 208 5.0377 0.00000 209 5.1439 0.00000 210 5.1439 0.00000 211 5.1941 0.00000 212 5.1941 0.00000 213 5.3410 0.00000 214 5.3410 0.00000 215 5.4500 0.00000 216 5.4501 0.00000 217 5.5513 0.00000 218 5.5513 0.00000 219 5.6642 0.00000 220 5.6642 0.00000 221 5.7889 0.00000 222 5.7890 0.00000 223 5.8756 0.00000 224 5.8757 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8573 2.00000 2 -27.8533 2.00000 3 -26.5478 2.00000 4 -26.5264 2.00000 5 -26.3615 2.00000 6 -26.3355 2.00000 7 -25.5221 2.00000 8 -25.5204 2.00000 9 -25.0800 2.00000 10 -25.0796 2.00000 11 -24.9617 2.00000 12 -24.9203 2.00000 13 -24.6497 2.00000 14 -24.6356 2.00000 15 -24.1899 2.00000 16 -24.1812 2.00000 17 -23.7005 2.00000 18 -23.6993 2.00000 19 -23.6095 2.00000 20 -23.5632 2.00000 21 -23.4780 2.00000 22 -23.4770 2.00000 23 -23.0540 2.00000 24 -23.0461 2.00000 25 -22.9023 2.00000 26 -22.8925 2.00000 27 -22.2220 2.00000 28 -22.2177 2.00000 29 -21.9003 2.00000 30 -21.8944 2.00000 31 -21.4353 2.00000 32 -21.3787 2.00000 33 -21.2598 2.00000 34 -21.2076 2.00000 35 -20.8667 2.00000 36 -20.8078 2.00000 37 -20.7658 2.00000 38 -20.6747 2.00000 39 -20.6124 2.00000 40 -20.4624 2.00000 41 -14.3291 2.00000 42 -14.3250 2.00000 43 -14.1492 2.00000 44 -14.0756 2.00000 45 -14.0696 2.00000 46 -13.9362 2.00000 47 -13.3081 2.00000 48 -13.2432 2.00000 49 -13.0476 2.00000 50 -12.9738 2.00000 51 -12.8612 2.00000 52 -12.7727 2.00000 53 -12.3330 2.00000 54 -12.0606 2.00000 55 -11.5676 2.00000 56 -11.5586 2.00000 57 -11.3913 2.00000 58 -11.3463 2.00000 59 -11.3239 2.00000 60 -11.1563 2.00000 61 -11.0223 2.00000 62 -10.9956 2.00000 63 -10.7783 2.00000 64 -10.7626 2.00000 65 -10.7537 2.00000 66 -10.6853 2.00000 67 -10.5495 2.00000 68 -10.5401 2.00000 69 -10.4295 2.00000 70 -10.3277 2.00000 71 -10.3068 2.00000 72 -10.1975 2.00000 73 -10.0302 2.00000 74 -10.0100 2.00000 75 -9.9050 2.00000 76 -9.8476 2.00000 77 -9.8069 2.00000 78 -9.7831 2.00000 79 -9.6494 2.00000 80 -9.5807 2.00000 81 -9.4348 2.00000 82 -9.4264 2.00000 83 -9.2772 2.00000 84 -9.2451 2.00000 85 -9.0635 2.00000 86 -9.0622 2.00000 87 -8.9078 2.00000 88 -8.7203 2.00000 89 -8.4366 2.00000 90 -8.3919 2.00000 91 -8.3494 2.00000 92 -8.1831 2.00000 93 -8.0609 2.00000 94 -8.0496 2.00000 95 -8.0051 2.00000 96 -7.9874 2.00000 97 -7.9178 2.00000 98 -7.9007 2.00000 99 -7.8512 2.00000 100 -7.8098 2.00000 101 -7.6951 2.00000 102 -7.6382 2.00000 103 -7.6302 2.00000 104 -7.5650 2.00000 105 -7.4796 2.00000 106 -7.4410 2.00000 107 -7.3486 2.00000 108 -7.3480 2.00000 109 -7.3270 2.00000 110 -7.2914 2.00000 111 -7.2147 2.00000 112 -7.1490 2.00000 113 -7.0553 2.00000 114 -7.0501 2.00000 115 -6.9866 2.00000 116 -6.9847 2.00000 117 -6.8939 2.00000 118 -6.8101 2.00000 119 -6.7297 2.00000 120 -6.6923 2.00000 121 -6.6633 2.00000 122 -6.6121 2.00000 123 -6.2910 2.00000 124 -6.2635 2.00000 125 -6.0987 2.00000 126 -6.0808 2.00000 127 -5.6325 2.00000 128 -5.6054 2.00000 129 -5.3621 2.00000 130 -5.3605 2.00000 131 -5.3500 2.00000 132 -5.3108 2.00000 133 -5.2658 2.00000 134 -5.2321 2.00000 135 -5.0671 2.00000 136 -5.0126 2.00000 137 -4.8937 2.00000 138 -4.8444 2.00000 139 -4.7083 2.00000 140 -4.6911 2.00000 141 -4.6178 2.00000 142 -4.5824 2.00000 143 -4.4433 2.00000 144 -4.3417 2.00000 145 -4.2735 2.00000 146 -4.2594 2.00000 147 -4.2202 2.00000 148 -4.2168 2.00000 149 -4.1003 2.00000 150 -4.0150 2.00000 151 -3.8879 2.00000 152 -3.8614 2.00000 153 -3.4572 2.00000 154 -3.4545 2.00000 155 -2.6382 2.00000 156 -2.5947 2.00000 157 -2.4117 1.99853 158 -2.3970 1.99428 159 -2.3303 1.61955 160 -2.3262 1.55363 161 -1.9721 0.00000 162 -1.9390 0.00000 163 -0.9635 0.00000 164 -0.7698 0.00000 165 0.1355 0.00000 166 0.2689 0.00000 167 0.9239 0.00000 168 1.1173 0.00000 169 1.6119 0.00000 170 1.6552 0.00000 171 1.7562 0.00000 172 1.8399 0.00000 173 2.0383 0.00000 174 2.1478 0.00000 175 2.4751 0.00000 176 2.5138 0.00000 177 2.6094 0.00000 178 2.7597 0.00000 179 2.8536 0.00000 180 2.9425 0.00000 181 3.2732 0.00000 182 3.2980 0.00000 183 3.3834 0.00000 184 3.4647 0.00000 185 3.6409 0.00000 186 3.6789 0.00000 187 3.7379 0.00000 188 3.7898 0.00000 189 3.8645 0.00000 190 3.9277 0.00000 191 3.9463 0.00000 192 3.9935 0.00000 193 4.0866 0.00000 194 4.1046 0.00000 195 4.2090 0.00000 196 4.3370 0.00000 197 4.4066 0.00000 198 4.4934 0.00000 199 4.5273 0.00000 200 4.5324 0.00000 201 4.6031 0.00000 202 4.7081 0.00000 203 4.7534 0.00000 204 4.7545 0.00000 205 4.8157 0.00000 206 4.8730 0.00000 207 4.9458 0.00000 208 5.0323 0.00000 209 5.0903 0.00000 210 5.1162 0.00000 211 5.2147 0.00000 212 5.2227 0.00000 213 5.3683 0.00000 214 5.4479 0.00000 215 5.4604 0.00000 216 5.4729 0.00000 217 5.5352 0.00000 218 5.6346 0.00000 219 5.6561 0.00000 220 5.7441 0.00000 221 5.7577 0.00000 222 5.8456 0.00000 223 5.8597 0.00000 224 5.8825 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.002 -0.001 0.000 0.007 -0.002 9.673 30.914 0.001 0.012 -0.003 0.001 0.026 -0.007 0.000 0.001 6.931 0.001 -0.001 10.358 0.001 -0.001 0.002 0.012 0.001 6.931 0.000 0.001 10.358 0.000 -0.001 -0.003 -0.001 0.000 6.930 -0.001 0.000 10.357 0.000 0.001 10.358 0.001 -0.001 14.566 0.002 -0.002 0.007 0.026 0.001 10.358 0.000 0.002 14.567 0.001 -0.002 -0.007 -0.001 0.000 10.357 -0.002 0.001 14.565 -0.001 -0.001 -0.002 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.001 0.000 0.000 0.001 0.000 0.009 0.001 0.000 0.010 0.001 0.000 0.000 0.000 -0.003 0.009 0.000 -0.003 0.011 -0.000 -0.001 0.000 0.001 -0.002 0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.894 -0.044 0.004 -0.043 0.009 -0.001 0.005 -0.002 0.004 0.007 -0.007 0.002 0.007 -0.044 0.002 -0.001 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.004 -0.001 0.103 0.002 0.002 -0.011 -0.000 -0.000 -0.007 0.001 -0.003 -0.000 -0.010 -0.043 0.002 0.002 0.100 0.001 -0.000 -0.011 0.000 -0.001 -0.003 -0.001 0.014 -0.010 0.009 -0.001 0.002 0.001 0.111 -0.000 0.000 -0.012 -0.005 -0.000 0.009 -0.020 0.004 -0.001 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.001 0.000 -0.000 -0.001 0.002 -0.001 0.004 -0.000 -0.007 -0.001 -0.005 0.001 0.000 0.000 0.018 0.006 0.003 0.010 0.012 0.007 -0.000 0.001 -0.003 -0.000 -0.000 0.000 -0.000 0.006 0.013 0.003 0.005 0.014 -0.007 0.000 -0.003 -0.001 0.009 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.011 0.002 -0.000 -0.000 0.014 -0.020 -0.000 -0.002 0.002 0.010 0.005 -0.010 0.043 -0.001 0.007 -0.000 -0.010 -0.010 0.004 0.001 0.001 -0.001 0.012 0.014 0.011 -0.001 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289816 Edisp (eV): -4.94805 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77704.37306 77758.66705-84038.21622 -292.54795 1062.54882 442.24695 Hartree 82632.75076 82895.65939-76811.91296 -144.86208 499.74686 221.70843 E(xc) -1469.15846 -1471.09918 -1471.45314 -0.78712 3.15378 1.07848 Local ************************156579.29063 404.03370 -1415.91882 -602.54381 n-local -845.60015 -844.94242 -848.86113 -1.03822 5.61635 1.12906 augment 208.11818 214.64155 214.70170 2.05990 -9.77700 -4.20615 Kinetic 6076.60137 6166.18784 6171.03627 30.64137 -145.87519 -61.43046 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69561 -6.93124 -6.07146 0.06331 0.25231 0.02908 ------------------------------------------------------------------------------------- Total 2.23910 3.87770 1.25234 -2.43709 -0.25288 -1.98843 in kB 1.93280 3.34724 1.08102 -2.10370 -0.21829 -1.71642 external pressure = 2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.155E+01 -.321E+01 0.146E+03 -.120E+01 0.320E+01 -.147E+03 -.341E+00 -.149E+00 0.149E+01 0.591E-04 0.109E-02 0.205E-01 0.155E+01 -.321E+01 0.146E+03 -.120E+01 0.320E+01 -.147E+03 -.341E+00 -.149E+00 0.149E+01 0.282E-03 0.469E-03 0.204E-01 -.258E+01 0.178E+01 -.281E+03 0.200E+01 -.143E+01 0.278E+03 0.636E+00 -.613E+00 0.229E+01 0.291E-03 -.128E-03 0.200E-01 -.258E+01 0.178E+01 -.281E+03 0.200E+01 -.143E+01 0.278E+03 0.636E+00 -.613E+00 0.229E+01 0.293E-03 -.143E-03 0.200E-01 0.602E+00 -.682E+01 -.273E+03 -.128E+01 0.746E+01 0.269E+03 0.399E+00 -.110E+01 0.368E+01 0.806E-04 0.374E-03 0.651E-01 -.394E+01 0.813E+01 0.992E+03 0.249E+01 -.901E+01 -.997E+03 0.225E+01 0.947E+00 0.464E+01 0.231E-02 0.510E-03 0.395E-01 0.602E+00 -.682E+01 -.273E+03 -.128E+01 0.746E+01 0.269E+03 0.399E+00 -.110E+01 0.368E+01 0.185E-04 0.250E-03 0.649E-01 -.393E+01 0.813E+01 0.992E+03 0.249E+01 -.901E+01 -.997E+03 0.225E+01 0.947E+00 0.464E+01 -.758E-03 -.291E-03 0.429E-01 -.144E+03 0.135E+03 -.372E+03 0.172E+03 -.163E+03 0.379E+03 -.283E+02 0.272E+02 -.707E+01 -.437E-03 0.210E-03 0.651E-01 0.225E+03 -.177E+03 0.111E+04 -.260E+03 0.209E+03 -.112E+04 0.340E+02 -.316E+02 0.146E+02 -.136E-01 0.151E-01 0.111E-01 -.144E+03 0.135E+03 -.372E+03 0.172E+03 -.163E+03 0.379E+03 -.283E+02 0.272E+02 -.707E+01 -.421E-03 0.166E-03 0.653E-01 0.225E+03 -.177E+03 0.111E+04 -.260E+03 0.209E+03 -.112E+04 0.340E+02 -.316E+02 0.146E+02 -.100E-01 0.113E-01 0.117E-01 0.356E+01 -.147E+03 -.662E+03 -.414E+01 0.174E+03 0.690E+03 0.635E+00 -.269E+02 -.283E+02 -.162E-03 -.487E-03 0.676E-01 -.110E+02 0.218E+03 0.128E+04 0.128E+02 -.255E+03 -.132E+04 -.168E+01 0.365E+02 0.388E+02 0.451E-03 -.125E-01 -.208E-01 0.356E+01 -.147E+03 -.662E+03 -.414E+01 0.174E+03 0.690E+03 0.635E+00 -.269E+02 -.283E+02 -.185E-03 -.616E-03 0.676E-01 -.110E+02 0.218E+03 0.128E+04 0.128E+02 -.255E+03 -.132E+04 -.168E+01 0.365E+02 0.388E+02 -.372E-03 -.165E-01 -.228E-01 -.616E+02 -.113E+03 0.251E+03 0.721E+02 0.131E+03 -.294E+03 -.103E+02 -.181E+02 0.429E+02 -.600E-04 -.671E-03 0.652E-01 0.669E+02 0.119E+03 0.540E+03 -.754E+02 -.136E+03 -.506E+03 0.847E+01 0.165E+02 -.332E+02 -.382E-02 -.723E-02 0.640E-01 -.616E+02 -.113E+03 0.251E+03 0.721E+02 0.131E+03 -.294E+03 -.103E+02 -.181E+02 0.429E+02 -.222E-03 -.114E-02 0.649E-01 0.669E+02 0.119E+03 0.540E+03 -.754E+02 -.136E+03 -.506E+03 0.847E+01 0.165E+02 -.332E+02 -.564E-02 -.105E-01 0.683E-01 0.205E+03 0.104E+03 -.239E+03 -.242E+03 -.125E+03 0.236E+03 0.376E+02 0.207E+02 0.302E+01 0.684E-03 0.520E-03 0.654E-01 -.270E+03 -.966E+02 0.995E+03 0.309E+03 0.114E+03 -.997E+03 -.387E+02 -.178E+02 0.150E+01 0.167E-01 0.771E-02 0.254E-01 0.205E+03 0.104E+03 -.239E+03 -.242E+03 -.125E+03 0.236E+03 0.376E+02 0.207E+02 0.302E+01 0.642E-03 0.516E-03 0.651E-01 -.270E+03 -.966E+02 0.995E+03 0.309E+03 0.114E+03 -.997E+03 -.387E+02 -.178E+02 0.150E+01 0.189E-01 0.102E-01 0.264E-01 -.142E+02 -.289E+02 0.218E+03 -.347E+01 0.312E+02 -.253E+03 0.178E+02 -.275E+01 0.339E+02 -.148E-02 0.113E-02 0.625E-01 0.299E+02 0.404E+02 0.607E+03 -.234E+02 -.493E+02 -.577E+03 -.663E+01 0.932E+01 -.297E+02 -.352E-02 0.186E-02 0.600E-01 -.142E+02 -.289E+02 0.218E+03 -.347E+01 0.312E+02 -.253E+03 0.178E+02 -.275E+01 0.339E+02 -.159E-02 0.309E-03 0.626E-01 0.299E+02 0.404E+02 0.607E+03 -.234E+02 -.493E+02 -.577E+03 -.663E+01 0.932E+01 -.297E+02 -.244E-02 -.112E-02 0.600E-01 -.390E+02 0.413E+02 0.140E+02 0.776E+02 -.604E+02 -.129E+02 -.385E+02 0.190E+02 -.141E+01 0.704E-03 -.264E-03 0.635E-01 0.370E+02 -.563E+02 0.761E+03 -.600E+02 0.628E+02 -.747E+03 0.227E+02 -.625E+01 -.145E+02 -.184E-02 0.557E-02 0.486E-01 -.390E+02 0.413E+02 0.140E+02 0.776E+02 -.604E+02 -.129E+02 -.385E+02 0.190E+02 -.141E+01 0.536E-03 0.344E-03 0.634E-01 0.370E+02 -.563E+02 0.761E+03 -.600E+02 0.628E+02 -.747E+03 0.227E+02 -.625E+01 -.145E+02 -.131E-02 0.103E-01 0.488E-01 0.559E+02 -.698E+01 0.252E+03 -.828E+02 0.322E+02 -.250E+03 0.272E+02 -.254E+02 -.258E+01 -.186E-02 0.602E-03 0.657E-01 -.512E+02 0.115E+02 0.520E+03 0.506E+02 -.408E+02 -.510E+03 0.756E+00 0.304E+02 -.978E+01 0.285E-02 -.119E-02 0.597E-01 0.559E+02 -.698E+01 0.252E+03 -.828E+02 0.322E+02 -.250E+03 0.272E+02 -.254E+02 -.258E+01 -.138E-02 0.159E-03 0.641E-01 -.512E+02 0.115E+02 0.520E+03 0.506E+02 -.408E+02 -.510E+03 0.756E+00 0.304E+02 -.978E+01 0.417E-02 -.192E-02 0.618E-01 0.229E+01 0.142E+02 -.787E+03 -.915E+01 -.165E+02 0.819E+03 0.636E+01 0.193E+01 -.306E+02 0.126E-02 -.192E-03 0.642E-01 -.271E+02 0.246E+01 -.972E+03 0.139E+02 0.158E+01 0.934E+03 0.129E+02 -.395E+01 0.378E+02 0.104E-01 -.159E-03 0.609E-01 0.229E+01 0.142E+02 -.787E+03 -.915E+01 -.165E+02 0.819E+03 0.636E+01 0.193E+01 -.306E+02 0.126E-02 -.270E-03 0.642E-01 -.271E+02 0.246E+01 -.972E+03 0.139E+02 0.158E+01 0.934E+03 0.129E+02 -.395E+01 0.378E+02 0.104E-01 -.164E-03 0.609E-01 -.914E+01 0.449E+01 -.763E+03 0.281E+02 -.235E+02 0.770E+03 -.192E+02 0.193E+02 -.667E+01 -.290E-02 0.395E-03 0.662E-01 -.903E+01 0.988E+00 -.104E+04 0.458E+02 0.766E+01 0.105E+04 -.371E+02 -.826E+01 -.789E+01 -.674E-02 0.921E-03 0.507E-01 -.914E+01 0.449E+01 -.763E+03 0.281E+02 -.235E+02 0.770E+03 -.192E+02 0.193E+02 -.667E+01 -.290E-02 0.468E-03 0.661E-01 -.903E+01 0.988E+00 -.104E+04 0.458E+02 0.766E+01 0.105E+04 -.371E+02 -.826E+01 -.789E+01 -.675E-02 0.923E-03 0.508E-01 -.116E+01 -.228E+02 -.105E+04 0.216E+01 0.230E+02 0.101E+04 -.796E+00 -.160E+00 0.409E+02 -.324E-02 0.459E-02 0.369E-01 -.796E+01 0.139E+02 -.531E+03 0.944E+01 -.191E+02 0.560E+03 -.184E+01 0.534E+01 -.286E+02 0.780E-03 -.618E-03 0.653E-01 -.116E+01 -.228E+02 -.105E+04 0.216E+01 0.230E+02 0.101E+04 -.796E+00 -.160E+00 0.409E+02 -.324E-02 0.460E-02 0.369E-01 -.796E+01 0.139E+02 -.531E+03 0.944E+01 -.191E+02 0.560E+03 -.184E+01 0.534E+01 -.286E+02 0.759E-03 -.596E-03 0.655E-01 -.596E+00 -.368E+02 -.497E+02 -.107E+01 0.422E+02 0.573E+02 0.149E+01 -.497E+01 -.700E+01 -.480E-04 -.256E-04 0.104E-01 0.187E+01 0.261E+02 0.183E+03 -.130E+00 -.299E+02 -.190E+03 -.191E+01 0.384E+01 0.600E+01 -.234E-02 0.177E-02 0.916E-02 -.595E+00 -.368E+02 -.497E+02 -.107E+01 0.422E+02 0.573E+02 0.149E+01 -.497E+01 -.700E+01 -.544E-04 -.924E-04 0.104E-01 0.187E+01 0.261E+02 0.183E+03 -.130E+00 -.299E+02 -.190E+03 -.191E+01 0.384E+01 0.600E+01 -.193E-02 0.110E-02 0.895E-02 -.548E+02 0.238E+02 0.208E+02 0.614E+02 -.284E+02 -.198E+02 -.660E+01 0.461E+01 -.107E+01 -.150E-03 0.171E-03 0.106E-01 0.373E+02 -.204E+02 0.124E+03 -.420E+02 0.247E+02 -.126E+03 0.493E+01 -.475E+01 0.155E+01 -.570E-04 -.479E-03 0.956E-02 -.548E+02 0.238E+02 0.208E+02 0.614E+02 -.284E+02 -.198E+02 -.660E+01 0.461E+01 -.107E+01 -.188E-03 0.284E-04 0.106E-01 0.373E+02 -.204E+02 0.124E+03 -.420E+02 0.247E+02 -.126E+03 0.493E+01 -.475E+01 0.155E+01 0.608E-05 -.111E-02 0.985E-02 0.509E+02 0.244E+02 0.398E+02 -.579E+02 -.282E+02 -.421E+02 0.698E+01 0.350E+01 0.230E+01 0.575E-04 -.853E-04 0.106E-01 -.311E+02 -.331E+02 0.127E+03 0.369E+02 0.371E+02 -.128E+03 -.582E+01 -.441E+01 0.145E+00 -.113E-02 -.463E-03 0.856E-02 0.509E+02 0.244E+02 0.398E+02 -.579E+02 -.282E+02 -.421E+02 0.698E+01 0.350E+01 0.230E+01 0.438E-04 0.318E-04 0.106E-01 -.311E+02 -.331E+02 0.127E+03 0.369E+02 0.371E+02 -.128E+03 -.582E+01 -.441E+01 0.145E+00 -.743E-03 0.208E-03 0.830E-02 0.246E+02 -.496E+02 -.283E+02 -.267E+02 0.575E+02 0.314E+02 0.219E+01 -.749E+01 -.293E+01 0.718E-04 -.869E-04 0.107E-01 -.873E+01 0.251E+02 0.192E+03 0.951E+01 -.308E+02 -.197E+03 -.436E+00 0.583E+01 0.490E+01 0.432E-03 0.284E-02 0.596E-02 0.246E+02 -.496E+02 -.283E+02 -.267E+02 0.575E+02 0.314E+02 0.219E+01 -.749E+01 -.293E+01 0.533E-04 -.137E-04 0.106E-01 -.873E+01 0.251E+02 0.192E+03 0.951E+01 -.308E+02 -.197E+03 -.436E+00 0.583E+01 0.490E+01 0.551E-03 0.414E-02 0.605E-02 -.402E+02 0.211E+02 -.138E+02 0.458E+02 -.228E+02 0.185E+02 -.585E+01 0.194E+01 -.517E+01 0.164E-03 -.251E-04 0.110E-01 -.263E+00 -.176E+02 0.168E+03 -.259E+01 0.193E+02 -.174E+03 0.279E+01 -.172E+01 0.643E+01 0.206E-02 -.313E-03 0.999E-02 -.402E+02 0.211E+02 -.138E+02 0.458E+02 -.228E+02 0.185E+02 -.585E+01 0.194E+01 -.517E+01 0.177E-03 -.504E-04 0.108E-01 -.264E+00 -.176E+02 0.168E+03 -.259E+01 0.193E+02 -.174E+03 0.279E+01 -.172E+01 0.643E+01 0.267E-02 -.439E-03 0.108E-01 0.534E+01 0.424E+02 0.102E+03 -.565E+01 -.475E+02 -.108E+03 0.178E+00 0.507E+01 0.546E+01 -.260E-03 -.948E-04 0.117E-01 -.291E+02 -.585E+02 0.506E+02 0.314E+02 0.638E+02 -.478E+02 -.250E+01 -.630E+01 -.353E+01 0.303E-03 -.487E-04 0.102E-01 0.533E+01 0.424E+02 0.102E+03 -.565E+01 -.475E+02 -.108E+03 0.178E+00 0.507E+01 0.546E+01 -.114E-03 -.553E-04 0.112E-01 -.291E+02 -.585E+02 0.506E+02 0.314E+02 0.638E+02 -.478E+02 -.250E+01 -.630E+01 -.353E+01 0.435E-03 0.994E-05 0.104E-01 0.272E+02 -.265E+02 -.597E+02 -.300E+02 0.316E+02 0.539E+02 0.283E+01 -.466E+01 0.530E+01 -.105E-04 0.900E-04 0.109E-01 0.307E+02 0.505E+02 -.235E+03 -.344E+02 -.553E+02 0.241E+03 0.354E+01 0.479E+01 -.569E+01 0.178E-02 0.746E-03 0.505E-02 0.272E+02 -.265E+02 -.597E+02 -.300E+02 0.316E+02 0.539E+02 0.283E+01 -.466E+01 0.530E+01 -.958E-05 0.730E-04 0.109E-01 0.307E+02 0.505E+02 -.235E+03 -.344E+02 -.553E+02 0.241E+03 0.354E+01 0.479E+01 -.569E+01 0.178E-02 0.746E-03 0.505E-02 -.391E+02 0.208E+02 -.932E+02 0.451E+02 -.240E+02 0.900E+02 -.555E+01 0.318E+01 0.295E+01 0.180E-03 -.284E-03 0.111E-01 -.736E+02 -.343E+02 -.204E+03 0.810E+02 0.378E+02 0.208E+03 -.698E+01 -.331E+01 -.312E+01 -.588E-03 -.778E-03 0.696E-02 -.391E+02 0.208E+02 -.932E+02 0.451E+02 -.240E+02 0.900E+02 -.555E+01 0.318E+01 0.295E+01 0.179E-03 -.301E-03 0.111E-01 -.736E+02 -.343E+02 -.204E+03 0.810E+02 0.378E+02 0.208E+03 -.698E+01 -.331E+01 -.312E+01 -.588E-03 -.779E-03 0.696E-02 0.321E+02 0.561E+01 -.723E+02 -.368E+02 -.744E+01 0.684E+02 0.482E+01 0.202E+01 0.423E+01 -.164E-03 -.892E-04 0.111E-01 0.712E+02 -.320E+02 -.206E+03 -.773E+02 0.348E+02 0.209E+03 0.657E+01 -.293E+01 -.308E+01 -.678E-03 0.176E-03 0.662E-02 0.321E+02 0.561E+01 -.723E+02 -.368E+02 -.744E+01 0.684E+02 0.482E+01 0.202E+01 0.423E+01 -.163E-03 -.713E-04 0.111E-01 0.712E+02 -.320E+02 -.206E+03 -.773E+02 0.348E+02 0.209E+03 0.657E+01 -.293E+01 -.308E+01 -.678E-03 0.177E-03 0.663E-02 0.758E+01 -.623E+02 -.149E+03 -.859E+01 0.694E+02 0.151E+03 0.925E+00 -.757E+01 -.214E+01 -.759E-04 0.572E-03 0.112E-01 0.168E+02 0.471E+02 -.125E+03 -.188E+02 -.535E+02 0.121E+03 0.213E+01 0.600E+01 0.438E+01 -.285E-03 0.480E-03 0.981E-02 0.758E+01 -.623E+02 -.149E+03 -.859E+01 0.694E+02 0.151E+03 0.925E+00 -.757E+01 -.214E+01 -.764E-04 0.580E-03 0.111E-01 0.168E+02 0.471E+02 -.125E+03 -.188E+02 -.535E+02 0.121E+03 0.213E+01 0.600E+01 0.438E+01 -.285E-03 0.478E-03 0.982E-02 0.688E+02 -.713E+01 -.229E+03 -.759E+02 0.764E+01 0.234E+03 0.671E+01 -.569E+00 -.486E+01 0.421E-03 0.660E-03 0.157E-02 0.366E+02 0.263E+01 -.291E+02 -.422E+02 -.318E+01 0.254E+02 0.621E+01 0.519E+00 0.376E+01 -.140E-03 -.223E-04 0.107E-01 0.688E+02 -.713E+01 -.229E+03 -.759E+02 0.764E+01 0.234E+03 0.671E+01 -.569E+00 -.486E+01 0.421E-03 0.660E-03 0.157E-02 0.366E+02 0.263E+01 -.291E+02 -.422E+02 -.318E+01 0.254E+02 0.621E+01 0.519E+00 0.376E+01 -.144E-03 -.187E-04 0.108E-01 -.669E+02 -.471E+01 -.231E+03 0.736E+02 0.498E+01 0.236E+03 -.650E+01 -.274E+00 -.502E+01 -.974E-03 0.262E-04 0.144E-02 -.341E+02 -.125E+00 -.280E+02 0.399E+02 0.685E-01 0.237E+02 -.598E+01 -.184E-01 0.425E+01 0.175E-03 -.307E-05 0.109E-01 -.669E+02 -.471E+01 -.231E+03 0.736E+02 0.498E+01 0.236E+03 -.650E+01 -.274E+00 -.502E+01 -.974E-03 0.252E-04 0.144E-02 -.341E+02 -.125E+00 -.280E+02 0.399E+02 0.685E-01 0.237E+02 -.598E+01 -.184E-01 0.425E+01 0.179E-03 -.856E-05 0.109E-01 ----------------------------------------------------------------------------------------------- 0.151E+02 -.724E+02 -.698E+02 -.291E-12 -.101E-12 0.851E-11 -.150E+02 0.724E+02 0.670E+02 -.374E-02 0.340E-01 0.282E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00558 -0.00911 15.16390 0.028154 -0.161505 0.027840 3.59965 4.94118 15.16390 0.028154 -0.161505 0.027840 6.77296 8.96768 21.08029 0.043204 -0.254974 0.181769 3.16773 4.01738 21.08029 0.043204 -0.254974 0.181769 3.22172 8.14968 18.34394 -0.275768 -0.491603 -0.199134 3.98305 1.79106 12.39519 0.817555 0.077977 0.070573 6.82695 3.19938 18.34394 -0.275768 -0.491603 -0.199134 0.37781 6.74135 12.39519 0.817555 0.077977 0.070573 0.68169 2.20021 18.69004 0.139335 -0.094677 0.196005 6.55711 7.73228 12.13110 -0.808417 0.944422 -0.122389 4.28692 7.15051 18.69004 0.139335 -0.094677 0.196005 2.95188 2.78198 12.13110 -0.808417 0.944422 -0.122389 3.18488 9.18060 19.43198 0.055253 0.292926 0.421366 4.03273 0.78640 11.36130 0.162948 -0.603350 -0.659634 6.79011 4.23031 19.43198 0.055253 0.292926 0.421366 0.42750 5.73669 11.36130 0.162948 -0.603350 -0.659634 3.53523 8.75382 17.05741 0.182792 0.471527 -0.571855 3.68381 1.13668 13.73084 -0.083522 -0.285301 1.000257 7.14047 3.80352 17.05741 0.182792 0.471527 -0.571855 0.07858 6.08698 13.73084 -0.083522 -0.285301 1.000257 1.89993 7.47675 18.28179 -0.058320 -0.175345 0.204573 5.31481 2.47011 12.56552 0.110581 0.008077 -0.069612 5.50516 2.52646 18.28179 -0.058320 -0.175345 0.204573 1.70957 7.42041 12.56552 0.110581 0.008077 -0.069612 1.53341 0.68882 16.40157 0.170119 -0.432114 -0.499820 5.56176 9.15265 14.18555 -0.148552 0.403859 0.096928 5.13865 5.63912 16.40157 0.170119 -0.432114 -0.499820 1.95652 4.20236 14.18555 -0.148552 0.403859 0.096928 2.42777 4.94674 17.07794 0.051832 -0.099221 -0.235755 4.93646 4.83829 13.67905 -0.259948 0.246054 0.243362 6.03301 -0.00355 17.07794 0.051832 -0.099221 -0.235755 1.33122 9.78858 13.67905 -0.259948 0.246054 0.243362 0.29363 7.88404 15.81688 0.281849 -0.215284 0.298617 6.66255 1.93868 14.84763 0.137187 0.999914 0.382681 3.89887 2.93375 15.81688 0.281849 -0.215284 0.298617 3.05731 6.88898 14.84763 0.137187 0.999914 0.382681 1.09176 0.34816 20.50096 -0.514765 -0.290199 0.701794 1.07283 7.62962 22.05586 -0.275161 0.094156 -0.375947 4.69700 5.29846 20.50096 -0.514765 -0.290199 0.701794 4.67807 2.67933 22.05586 -0.275161 0.094156 -0.375947 1.67251 5.21941 20.59714 -0.177972 0.304646 -0.024141 1.81704 2.56425 22.08888 -0.320811 0.379416 0.213516 5.27775 0.26911 20.59714 -0.177972 0.304646 -0.024141 5.42227 7.51455 22.08888 -0.320811 0.379416 0.213516 3.18182 5.14046 22.99950 0.207608 0.025455 -0.057540 3.19432 2.75172 19.53039 -0.362905 0.143945 -0.069564 6.78705 0.19017 22.99950 0.207608 0.025455 -0.057540 6.79955 7.70201 19.53039 -0.362905 0.143945 -0.069564 1.38567 1.22268 17.18663 -0.200566 0.446123 0.546204 5.81953 8.64193 13.36301 -0.143416 0.036160 -0.002089 4.99091 6.17297 17.18663 -0.200566 0.446123 0.546204 2.21430 3.69163 13.36301 -0.143416 0.036160 -0.002089 2.32923 0.13871 16.55946 -0.002780 -0.016040 -0.093026 4.86011 9.83938 13.94253 0.227084 -0.371889 -0.026581 5.93446 5.08900 16.55946 -0.002780 -0.016040 -0.093026 1.25487 4.88909 13.94253 0.227084 -0.371889 -0.026581 1.57466 4.54542 16.80748 -0.055576 -0.335593 -0.010844 5.74529 5.42774 13.64657 -0.034615 -0.415942 -0.107636 5.17990 9.49571 16.80748 -0.055576 -0.335593 -0.010844 2.14005 0.47744 13.64657 -0.034615 -0.415942 -0.107636 2.15451 5.81823 17.41180 0.080061 0.411443 0.183439 5.01103 4.07821 13.04495 0.330391 0.151339 0.031325 5.75974 0.86793 17.41180 0.080061 0.411443 0.183439 1.40579 9.02851 13.04495 0.330391 0.151339 0.031325 1.01472 7.63382 16.43540 -0.235723 0.241125 -0.396944 6.27199 2.19771 13.95569 -0.077550 -0.097323 0.104648 4.61996 2.68353 16.43540 -0.235723 0.241125 -0.396944 2.66676 7.14801 13.95569 -0.077550 -0.097323 0.104648 0.29240 7.19539 15.09120 -0.129710 -0.026112 -0.127062 6.98415 2.77014 15.29920 -0.213481 -1.024325 -0.661481 3.89763 2.24509 15.09120 -0.129710 -0.026112 -0.127062 3.37892 7.72043 15.29920 -0.213481 -1.024325 -0.661481 0.72937 0.95288 19.80139 -0.040208 0.457369 -0.498398 0.67503 7.06769 22.74937 -0.186651 -0.038702 0.122619 4.33461 5.90318 19.80139 -0.040208 0.457369 -0.498398 4.28026 2.11740 22.74937 -0.186651 -0.038702 0.122619 1.87866 9.79702 20.06813 0.414142 -0.052286 -0.200362 1.88119 8.00662 22.44262 0.387041 0.175811 0.162833 5.48390 4.84673 20.06813 0.414142 -0.052286 -0.200362 5.48643 3.05632 22.44262 0.387041 0.175811 0.162833 0.93061 4.92546 19.96306 0.065836 0.178258 0.381724 0.97822 2.92346 22.46683 0.460717 -0.061096 -0.140631 4.53584 -0.02483 19.96306 0.065836 0.178258 0.381724 4.58346 7.87376 22.46683 0.460717 -0.061096 -0.140631 1.54724 6.16328 20.85926 -0.073463 -0.460466 -0.302660 1.52046 1.80099 21.52853 0.167674 -0.316437 -0.231765 5.15247 1.21299 20.85926 -0.073463 -0.460466 -0.302660 5.12570 6.75129 21.52853 0.167674 -0.316437 -0.231765 2.40610 5.20536 23.58336 -0.371416 -0.064101 0.079453 2.34204 2.68415 18.99792 0.559742 -0.028445 0.159643 6.01134 0.25506 23.58336 -0.371416 -0.064101 0.079453 5.94727 7.63445 18.99792 0.559742 -0.028445 0.159643 0.33712 0.21881 23.61255 0.189257 -0.019250 -0.079230 0.39848 7.70954 18.93892 -0.219070 -0.058420 -0.047066 3.94235 5.16910 23.61255 0.189257 -0.019250 -0.079230 4.00371 2.75924 18.93892 -0.219070 -0.058420 -0.047066 ----------------------------------------------------------------------------------- total drift: 0.002556 0.000923 -0.001673 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.1193194769 eV energy without entropy= -501.0595582039 energy(sigma->0) = -501.08943884 d Force =-0.1055917E+00[-0.371E+00, 0.160E+00] d Energy =-0.9999512E-01-0.560E-02 d Force =-0.1386006E+03[-0.136E+03,-0.141E+03] d Ewald =-0.1385653E+03-0.353E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1019675E+00 (-0.1508928E+02) number of electron 320.0000000 magnetization augmentation part 24.2051243 magnetization free energy = -0.496069307610E+03 energy without entropy= -0.496010000646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1420008E+01 (-0.8783436E+00) number of electron 320.0000000 magnetization augmentation part 24.6672246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4073 0.4073 free energy = -0.497489315511E+03 energy without entropy= -0.497489315511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9990382E+00 (-0.6860381E-01) number of electron 320.0000000 magnetization augmentation part 24.5012846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 0.6339 0.6339 free energy = -0.496490277290E+03 energy without entropy= -0.496468473365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3031775E-01 (-0.4631215E-01) number of electron 320.0000000 magnetization augmentation part 24.1862702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5010 0.5980 0.4524 0.4524 free energy = -0.496459959541E+03 energy without entropy= -0.496403896027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1642680E+00 (-0.1161071E-01) number of electron 320.0000000 magnetization augmentation part 24.3214018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5288 0.7107 0.7107 0.3469 0.3469 free energy = -0.496295691512E+03 energy without entropy= -0.496233149326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.8554649E-01 (-0.4654238E-01) number of electron 320.0000000 magnetization augmentation part 24.2109439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6065 1.0518 1.0518 0.4268 0.4268 0.0754 free energy = -0.496381237999E+03 energy without entropy= -0.496352520580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3701094E-01 (-0.5942324E-02) number of electron 320.0000000 magnetization augmentation part 24.1954987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 1.8521 1.3123 0.6421 0.4799 0.4799 0.0788 free energy = -0.496344227055E+03 energy without entropy= -0.496288662322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3153629E-01 (-0.2168550E-01) number of electron 320.0000000 magnetization augmentation part 24.4459594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 2.3289 1.0530 0.7900 0.4963 0.4963 0.3495 0.0788 free energy = -0.496312690768E+03 energy without entropy= -0.496281216630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1876995E-01 (-0.1548368E-02) number of electron 320.0000000 magnetization augmentation part 24.2806178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 2.4068 1.0012 0.8735 0.4925 0.4925 0.4578 0.2425 0.0788 free energy = -0.496293920814E+03 energy without entropy= -0.496228418991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8068221E-03 (-0.1071714E-02) number of electron 320.0000000 magnetization augmentation part 24.3980254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7668 2.4599 0.9542 0.9542 0.5092 0.5092 0.7122 0.5213 0.0788 0.2022 free energy = -0.496294727637E+03 energy without entropy= -0.496245972606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5402852E-02 (-0.1299967E-03) number of electron 320.0000000 magnetization augmentation part 24.3493757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 2.4036 1.1666 1.1666 0.5078 0.5078 0.7449 0.7449 0.5992 0.0788 0.2045 free energy = -0.496289324785E+03 energy without entropy= -0.496229189008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9198632E-03 (-0.3175835E-04) number of electron 320.0000000 magnetization augmentation part 24.3662392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 2.3687 1.5499 1.5499 0.5135 0.5135 0.8276 0.8276 0.6314 0.6314 0.0788 0.2036 free energy = -0.496290244648E+03 energy without entropy= -0.496233089043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4430702E-04 (-0.4660717E-04) number of electron 320.0000000 magnetization augmentation part 24.3046301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 2.3725 1.4555 1.4555 1.0093 1.0093 0.5097 0.5097 0.6014 0.5360 0.5360 0.0788 0.2034 free energy = -0.496290288955E+03 energy without entropy= -0.496224515273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1221886E-02 (-0.1524772E-04) number of electron 320.0000000 magnetization augmentation part 24.3369078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 2.4951 1.5770 1.5770 1.3744 0.9903 0.9903 0.5100 0.5100 0.5659 0.5659 0.4628 0.0788 0.2033 free energy = -0.496289067069E+03 energy without entropy= -0.496226777754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2517222E-04 (-0.4063471E-05) number of electron 320.0000000 magnetization augmentation part 24.3386510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 2.5845 1.5968 1.5968 1.4550 1.0076 1.0076 0.5093 0.5093 0.6163 0.6163 0.5122 0.5122 0.0788 0.2033 free energy = -0.496289092242E+03 energy without entropy= -0.496227106080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1567526E-04 (-0.7973426E-06) number of electron 320.0000000 magnetization augmentation part 24.3396831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 2.5933 1.7461 1.4242 1.4242 1.0900 1.0900 0.9765 0.5097 0.5097 0.6257 0.6257 0.5350 0.5350 0.0788 0.2033 free energy = -0.496289107917E+03 energy without entropy= -0.496227261102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1743236E-05 (-0.3431776E-06) number of electron 320.0000000 magnetization augmentation part 24.3396831 magnetization free energy = -0.496289106174E+03 energy without entropy= -0.496226496239E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2377 2 -41.2377 3 -44.6057 4 -44.6057 5 -99.3582 6 -96.3410 7 -99.3582 8 -96.3411 9 -79.1122 10 -76.2366 11 -79.1122 12 -76.2370 13 -79.2044 14 -76.0504 15 -79.2044 16 -76.0503 17 -78.7456 18 -76.3760 19 -78.7456 20 -76.3759 21 -78.9764 22 -76.3246 23 -78.9764 24 -76.3248 25 -78.1312 26 -76.8683 27 -78.1312 28 -76.8683 29 -78.1633 30 -76.6742 31 -78.1633 32 -76.6742 33 -77.6000 34 -77.4346 35 -77.6000 36 -77.4347 37 -80.3647 38 -81.8686 39 -80.3647 40 -81.8686 41 -80.2256 42 -80.9527 43 -80.2256 44 -80.9527 45 -81.7098 46 -79.7846 47 -81.7098 48 -79.7846 49 -42.1039 50 -40.0280 51 -42.1039 52 -40.0281 53 -41.8639 54 -40.1048 55 -41.8639 56 -40.1047 57 -41.8027 58 -39.9708 59 -41.8027 60 -39.9708 61 -42.0470 62 -40.0759 63 -42.0470 64 -40.0758 65 -41.6475 66 -40.4213 67 -41.6474 68 -40.4213 69 -40.6774 70 -41.2874 71 -40.6774 72 -41.2875 73 -43.4839 74 -45.3918 75 -43.4839 76 -45.3918 77 -43.2468 78 -45.4571 79 -43.2468 80 -45.4571 81 -43.0609 82 -44.7981 83 -43.0609 84 -44.7981 85 -44.0278 86 -44.0578 87 -44.0278 88 -44.0578 89 -45.4107 90 -43.0290 91 -45.4107 92 -43.0291 93 -45.3878 94 -42.9195 95 -45.3878 96 -42.9195 E-fermi : -2.3307 XC(G=0): -4.4279 alpha+bet : -3.1374 Fermi energy: -2.3306637534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8204 2.00000 2 -27.8084 2.00000 3 -26.5131 2.00000 4 -26.4770 2.00000 5 -26.3388 2.00000 6 -26.3082 2.00000 7 -25.5618 2.00000 8 -25.5592 2.00000 9 -25.0320 2.00000 10 -24.9848 2.00000 11 -24.9745 2.00000 12 -24.9737 2.00000 13 -24.7743 2.00000 14 -24.7588 2.00000 15 -24.3457 2.00000 16 -24.3315 2.00000 17 -23.6576 2.00000 18 -23.6570 2.00000 19 -23.6508 2.00000 20 -23.6217 2.00000 21 -23.5240 2.00000 22 -23.5231 2.00000 23 -22.9484 2.00000 24 -22.8778 2.00000 25 -22.8478 2.00000 26 -22.8319 2.00000 27 -22.2481 2.00000 28 -22.2464 2.00000 29 -21.9896 2.00000 30 -21.9851 2.00000 31 -21.5633 2.00000 32 -21.4613 2.00000 33 -21.3500 2.00000 34 -21.3023 2.00000 35 -20.7881 2.00000 36 -20.7778 2.00000 37 -20.6987 2.00000 38 -20.6970 2.00000 39 -20.5975 2.00000 40 -20.4735 2.00000 41 -14.3235 2.00000 42 -14.3077 2.00000 43 -14.1167 2.00000 44 -14.0973 2.00000 45 -14.0618 2.00000 46 -13.7739 2.00000 47 -13.3730 2.00000 48 -13.3666 2.00000 49 -13.0139 2.00000 50 -13.0124 2.00000 51 -12.9713 2.00000 52 -12.7287 2.00000 53 -12.5987 2.00000 54 -12.4183 2.00000 55 -11.7389 2.00000 56 -11.5337 2.00000 57 -11.4429 2.00000 58 -11.3103 2.00000 59 -11.1648 2.00000 60 -11.1604 2.00000 61 -11.0071 2.00000 62 -10.9948 2.00000 63 -10.9358 2.00000 64 -10.9103 2.00000 65 -10.8532 2.00000 66 -10.8207 2.00000 67 -10.6500 2.00000 68 -10.5909 2.00000 69 -10.4404 2.00000 70 -10.3036 2.00000 71 -10.3015 2.00000 72 -10.1558 2.00000 73 -10.0911 2.00000 74 -10.0739 2.00000 75 -10.0146 2.00000 76 -9.9517 2.00000 77 -9.8958 2.00000 78 -9.7705 2.00000 79 -9.7092 2.00000 80 -9.6834 2.00000 81 -9.6157 2.00000 82 -9.5003 2.00000 83 -9.4611 2.00000 84 -9.1937 2.00000 85 -9.1578 2.00000 86 -9.0038 2.00000 87 -8.8369 2.00000 88 -8.7991 2.00000 89 -8.4124 2.00000 90 -8.3749 2.00000 91 -8.3668 2.00000 92 -8.2335 2.00000 93 -8.1269 2.00000 94 -8.1013 2.00000 95 -8.0675 2.00000 96 -8.0402 2.00000 97 -7.9459 2.00000 98 -7.8807 2.00000 99 -7.8064 2.00000 100 -7.7841 2.00000 101 -7.6422 2.00000 102 -7.6161 2.00000 103 -7.5431 2.00000 104 -7.5265 2.00000 105 -7.4943 2.00000 106 -7.4553 2.00000 107 -7.4195 2.00000 108 -7.3849 2.00000 109 -7.3662 2.00000 110 -7.2444 2.00000 111 -7.2348 2.00000 112 -7.1558 2.00000 113 -7.1103 2.00000 114 -7.1041 2.00000 115 -7.0109 2.00000 116 -6.9503 2.00000 117 -6.9367 2.00000 118 -6.8808 2.00000 119 -6.7134 2.00000 120 -6.6918 2.00000 121 -6.6584 2.00000 122 -6.6345 2.00000 123 -6.4786 2.00000 124 -6.3462 2.00000 125 -6.1883 2.00000 126 -6.0719 2.00000 127 -5.5394 2.00000 128 -5.5360 2.00000 129 -5.3922 2.00000 130 -5.3772 2.00000 131 -5.2983 2.00000 132 -5.2979 2.00000 133 -5.2607 2.00000 134 -5.2316 2.00000 135 -5.0867 2.00000 136 -5.0075 2.00000 137 -4.9351 2.00000 138 -4.7464 2.00000 139 -4.7175 2.00000 140 -4.6602 2.00000 141 -4.6173 2.00000 142 -4.5447 2.00000 143 -4.3791 2.00000 144 -4.3164 2.00000 145 -4.2664 2.00000 146 -4.2155 2.00000 147 -4.1927 2.00000 148 -4.1229 2.00000 149 -4.1228 2.00000 150 -4.1102 2.00000 151 -3.9636 2.00000 152 -3.9189 2.00000 153 -3.5123 2.00000 154 -3.5086 2.00000 155 -2.7142 2.00000 156 -2.6259 2.00000 157 -2.5781 2.00000 158 -2.4591 1.99972 159 -2.4191 1.98767 160 -2.3585 1.56952 161 -2.3402 1.21263 162 -1.4220 0.00000 163 -1.2325 0.00000 164 -0.3028 0.00000 165 0.0687 0.00000 166 0.7374 0.00000 167 0.7683 0.00000 168 0.8620 0.00000 169 1.3096 0.00000 170 1.3604 0.00000 171 1.5144 0.00000 172 1.9193 0.00000 173 1.9368 0.00000 174 2.2714 0.00000 175 2.3035 0.00000 176 2.4581 0.00000 177 2.5810 0.00000 178 2.6433 0.00000 179 2.9918 0.00000 180 3.1013 0.00000 181 3.1226 0.00000 182 3.1848 0.00000 183 3.2856 0.00000 184 3.4346 0.00000 185 3.5846 0.00000 186 3.6109 0.00000 187 3.6896 0.00000 188 3.7247 0.00000 189 3.8413 0.00000 190 3.8491 0.00000 191 3.9769 0.00000 192 4.0000 0.00000 193 4.0308 0.00000 194 4.1142 0.00000 195 4.2540 0.00000 196 4.2997 0.00000 197 4.3003 0.00000 198 4.3713 0.00000 199 4.4202 0.00000 200 4.4878 0.00000 201 4.5290 0.00000 202 4.5742 0.00000 203 4.7477 0.00000 204 4.7617 0.00000 205 4.9547 0.00000 206 4.9830 0.00000 207 5.0371 0.00000 208 5.1102 0.00000 209 5.1383 0.00000 210 5.2187 0.00000 211 5.2287 0.00000 212 5.2453 0.00000 213 5.3505 0.00000 214 5.4213 0.00000 215 5.4986 0.00000 216 5.5755 0.00000 217 5.5762 0.00000 218 5.6703 0.00000 219 5.7005 0.00000 220 5.7721 0.00000 221 5.8044 0.00000 222 5.8245 0.00000 223 5.8602 0.00000 224 5.9275 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8156 2.00000 2 -27.8096 2.00000 3 -26.5038 2.00000 4 -26.4857 2.00000 5 -26.3310 2.00000 6 -26.3157 2.00000 7 -25.5623 2.00000 8 -25.5610 2.00000 9 -25.0045 2.00000 10 -24.9819 2.00000 11 -24.9764 2.00000 12 -24.9728 2.00000 13 -24.7957 2.00000 14 -24.7866 2.00000 15 -24.3714 2.00000 16 -24.3674 2.00000 17 -23.6522 2.00000 18 -23.6508 2.00000 19 -23.6084 2.00000 20 -23.5809 2.00000 21 -23.5236 2.00000 22 -23.5148 2.00000 23 -22.9699 2.00000 24 -22.9398 2.00000 25 -22.8087 2.00000 26 -22.7943 2.00000 27 -22.2476 2.00000 28 -22.2468 2.00000 29 -21.9920 2.00000 30 -21.9897 2.00000 31 -21.5254 2.00000 32 -21.4671 2.00000 33 -21.3535 2.00000 34 -21.3382 2.00000 35 -20.7740 2.00000 36 -20.7719 2.00000 37 -20.7237 2.00000 38 -20.7157 2.00000 39 -20.5458 2.00000 40 -20.4892 2.00000 41 -14.3079 2.00000 42 -14.2983 2.00000 43 -14.1500 2.00000 44 -14.1073 2.00000 45 -14.0616 2.00000 46 -13.9837 2.00000 47 -13.3805 2.00000 48 -13.3794 2.00000 49 -13.1055 2.00000 50 -13.0507 2.00000 51 -12.8819 2.00000 52 -12.8083 2.00000 53 -12.4399 2.00000 54 -12.2130 2.00000 55 -11.6735 2.00000 56 -11.5510 2.00000 57 -11.4670 2.00000 58 -11.4501 2.00000 59 -11.0990 2.00000 60 -11.0704 2.00000 61 -11.0345 2.00000 62 -10.9462 2.00000 63 -10.8569 2.00000 64 -10.8208 2.00000 65 -10.8064 2.00000 66 -10.7394 2.00000 67 -10.7002 2.00000 68 -10.6201 2.00000 69 -10.4683 2.00000 70 -10.3634 2.00000 71 -10.2871 2.00000 72 -10.2808 2.00000 73 -10.0862 2.00000 74 -10.0847 2.00000 75 -10.0007 2.00000 76 -9.9302 2.00000 77 -9.8409 2.00000 78 -9.8087 2.00000 79 -9.7817 2.00000 80 -9.7024 2.00000 81 -9.5546 2.00000 82 -9.4125 2.00000 83 -9.3257 2.00000 84 -9.2066 2.00000 85 -9.1737 2.00000 86 -9.0950 2.00000 87 -8.8584 2.00000 88 -8.8395 2.00000 89 -8.4146 2.00000 90 -8.3791 2.00000 91 -8.3365 2.00000 92 -8.2634 2.00000 93 -8.1148 2.00000 94 -8.1055 2.00000 95 -8.0692 2.00000 96 -8.0547 2.00000 97 -7.9775 2.00000 98 -7.9277 2.00000 99 -7.8818 2.00000 100 -7.7750 2.00000 101 -7.7266 2.00000 102 -7.6378 2.00000 103 -7.5542 2.00000 104 -7.5281 2.00000 105 -7.5074 2.00000 106 -7.5063 2.00000 107 -7.3559 2.00000 108 -7.3359 2.00000 109 -7.3181 2.00000 110 -7.2521 2.00000 111 -7.2452 2.00000 112 -7.2029 2.00000 113 -7.0904 2.00000 114 -7.0174 2.00000 115 -6.9951 2.00000 116 -6.9481 2.00000 117 -6.8758 2.00000 118 -6.8694 2.00000 119 -6.7490 2.00000 120 -6.7316 2.00000 121 -6.7040 2.00000 122 -6.6471 2.00000 123 -6.4289 2.00000 124 -6.3756 2.00000 125 -6.1630 2.00000 126 -6.0876 2.00000 127 -5.6327 2.00000 128 -5.6234 2.00000 129 -5.4038 2.00000 130 -5.3614 2.00000 131 -5.2884 2.00000 132 -5.2811 2.00000 133 -5.2531 2.00000 134 -5.2490 2.00000 135 -5.0757 2.00000 136 -5.0292 2.00000 137 -4.8472 2.00000 138 -4.8188 2.00000 139 -4.7191 2.00000 140 -4.6710 2.00000 141 -4.6102 2.00000 142 -4.5799 2.00000 143 -4.3839 2.00000 144 -4.3483 2.00000 145 -4.2756 2.00000 146 -4.2708 2.00000 147 -4.2080 2.00000 148 -4.1837 2.00000 149 -4.0813 2.00000 150 -4.0722 2.00000 151 -3.8951 2.00000 152 -3.8824 2.00000 153 -3.5216 2.00000 154 -3.5154 2.00000 155 -2.6141 2.00000 156 -2.5896 2.00000 157 -2.4415 1.99828 158 -2.4225 1.99063 159 -2.3631 1.64124 160 -2.3536 1.48338 161 -2.3403 1.21422 162 -1.5056 0.00000 163 -1.0320 0.00000 164 -0.4716 0.00000 165 -0.3258 0.00000 166 0.1346 0.00000 167 0.5119 0.00000 168 1.1258 0.00000 169 1.4519 0.00000 170 1.6759 0.00000 171 1.8753 0.00000 172 1.9973 0.00000 173 2.4093 0.00000 174 2.4349 0.00000 175 2.4834 0.00000 176 2.5728 0.00000 177 2.7774 0.00000 178 2.8218 0.00000 179 2.9197 0.00000 180 2.9479 0.00000 181 3.1254 0.00000 182 3.1612 0.00000 183 3.4221 0.00000 184 3.4405 0.00000 185 3.5440 0.00000 186 3.5862 0.00000 187 3.5948 0.00000 188 3.7366 0.00000 189 3.7805 0.00000 190 3.8058 0.00000 191 3.8734 0.00000 192 4.0202 0.00000 193 4.0747 0.00000 194 4.1490 0.00000 195 4.1842 0.00000 196 4.1868 0.00000 197 4.3463 0.00000 198 4.4067 0.00000 199 4.4179 0.00000 200 4.4742 0.00000 201 4.5504 0.00000 202 4.5614 0.00000 203 4.6764 0.00000 204 4.6943 0.00000 205 4.7285 0.00000 206 4.7735 0.00000 207 4.9008 0.00000 208 4.9853 0.00000 209 5.1630 0.00000 210 5.1777 0.00000 211 5.2265 0.00000 212 5.2890 0.00000 213 5.3138 0.00000 214 5.3752 0.00000 215 5.5055 0.00000 216 5.5900 0.00000 217 5.5982 0.00000 218 5.6037 0.00000 219 5.6885 0.00000 220 5.6926 0.00000 221 5.7638 0.00000 222 5.8324 0.00000 223 5.8532 0.00000 224 5.9478 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8144 2.00000 2 -27.8144 2.00000 3 -26.4966 2.00000 4 -26.4966 2.00000 5 -26.3220 2.00000 6 -26.3220 2.00000 7 -25.5607 2.00000 8 -25.5607 2.00000 9 -25.0034 2.00000 10 -25.0034 2.00000 11 -24.9793 2.00000 12 -24.9793 2.00000 13 -24.7661 2.00000 14 -24.7660 2.00000 15 -24.3387 2.00000 16 -24.3387 2.00000 17 -23.6589 2.00000 18 -23.6589 2.00000 19 -23.6403 2.00000 20 -23.6402 2.00000 21 -23.5178 2.00000 22 -23.5178 2.00000 23 -22.9131 2.00000 24 -22.9131 2.00000 25 -22.8402 2.00000 26 -22.8402 2.00000 27 -22.2471 2.00000 28 -22.2471 2.00000 29 -21.9878 2.00000 30 -21.9878 2.00000 31 -21.5129 2.00000 32 -21.5129 2.00000 33 -21.3282 2.00000 34 -21.3281 2.00000 35 -20.7794 2.00000 36 -20.7792 2.00000 37 -20.7064 2.00000 38 -20.7064 2.00000 39 -20.5276 2.00000 40 -20.5276 2.00000 41 -14.3172 2.00000 42 -14.3172 2.00000 43 -14.0980 2.00000 44 -14.0980 2.00000 45 -13.9438 2.00000 46 -13.9438 2.00000 47 -13.3676 2.00000 48 -13.3676 2.00000 49 -13.0516 2.00000 50 -13.0516 2.00000 51 -12.7701 2.00000 52 -12.7701 2.00000 53 -12.5403 2.00000 54 -12.5403 2.00000 55 -11.6270 2.00000 56 -11.6270 2.00000 57 -11.3089 2.00000 58 -11.3089 2.00000 59 -11.2462 2.00000 60 -11.2462 2.00000 61 -11.0262 2.00000 62 -11.0262 2.00000 63 -10.9144 2.00000 64 -10.9144 2.00000 65 -10.8153 2.00000 66 -10.8153 2.00000 67 -10.5924 2.00000 68 -10.5924 2.00000 69 -10.4372 2.00000 70 -10.4372 2.00000 71 -10.2282 2.00000 72 -10.2282 2.00000 73 -10.1189 2.00000 74 -10.1189 2.00000 75 -9.9288 2.00000 76 -9.9288 2.00000 77 -9.8224 2.00000 78 -9.8224 2.00000 79 -9.6054 2.00000 80 -9.6054 2.00000 81 -9.5689 2.00000 82 -9.5689 2.00000 83 -9.3622 2.00000 84 -9.3622 2.00000 85 -9.1615 2.00000 86 -9.1615 2.00000 87 -8.8350 2.00000 88 -8.8350 2.00000 89 -8.3815 2.00000 90 -8.3815 2.00000 91 -8.2649 2.00000 92 -8.2649 2.00000 93 -8.0929 2.00000 94 -8.0929 2.00000 95 -7.9583 2.00000 96 -7.9583 2.00000 97 -7.8561 2.00000 98 -7.8561 2.00000 99 -7.7964 2.00000 100 -7.7964 2.00000 101 -7.7185 2.00000 102 -7.7184 2.00000 103 -7.5823 2.00000 104 -7.5823 2.00000 105 -7.4952 2.00000 106 -7.4952 2.00000 107 -7.3838 2.00000 108 -7.3838 2.00000 109 -7.3115 2.00000 110 -7.3115 2.00000 111 -7.2523 2.00000 112 -7.2523 2.00000 113 -7.1073 2.00000 114 -7.1073 2.00000 115 -7.0066 2.00000 116 -7.0065 2.00000 117 -6.8468 2.00000 118 -6.8468 2.00000 119 -6.7285 2.00000 120 -6.7285 2.00000 121 -6.6432 2.00000 122 -6.6432 2.00000 123 -6.3490 2.00000 124 -6.3490 2.00000 125 -6.1609 2.00000 126 -6.1608 2.00000 127 -5.5362 2.00000 128 -5.5362 2.00000 129 -5.3537 2.00000 130 -5.3537 2.00000 131 -5.3176 2.00000 132 -5.3176 2.00000 133 -5.2586 2.00000 134 -5.2586 2.00000 135 -5.0829 2.00000 136 -5.0829 2.00000 137 -4.7937 2.00000 138 -4.7937 2.00000 139 -4.6844 2.00000 140 -4.6844 2.00000 141 -4.5821 2.00000 142 -4.5821 2.00000 143 -4.3373 2.00000 144 -4.3373 2.00000 145 -4.2582 2.00000 146 -4.2582 2.00000 147 -4.1887 2.00000 148 -4.1886 2.00000 149 -4.1121 2.00000 150 -4.1121 2.00000 151 -3.9268 2.00000 152 -3.9268 2.00000 153 -3.5090 2.00000 154 -3.5090 2.00000 155 -2.5985 2.00000 156 -2.5984 2.00000 157 -2.4389 1.99780 158 -2.4388 1.99778 159 -2.3533 1.47744 160 -2.3532 1.47582 161 -2.3184 0.72867 162 -2.3184 0.72866 163 -0.3209 0.00000 164 -0.3209 0.00000 165 0.2513 0.00000 166 0.2513 0.00000 167 0.7562 0.00000 168 0.7562 0.00000 169 1.2363 0.00000 170 1.2364 0.00000 171 1.5427 0.00000 172 1.5427 0.00000 173 2.2979 0.00000 174 2.2979 0.00000 175 2.3837 0.00000 176 2.3838 0.00000 177 2.8871 0.00000 178 2.8871 0.00000 179 3.0123 0.00000 180 3.0123 0.00000 181 3.1483 0.00000 182 3.1483 0.00000 183 3.3141 0.00000 184 3.3142 0.00000 185 3.5638 0.00000 186 3.5640 0.00000 187 3.7030 0.00000 188 3.7031 0.00000 189 3.7954 0.00000 190 3.7956 0.00000 191 3.9691 0.00000 192 3.9691 0.00000 193 4.1773 0.00000 194 4.1774 0.00000 195 4.2387 0.00000 196 4.2387 0.00000 197 4.3497 0.00000 198 4.3500 0.00000 199 4.4770 0.00000 200 4.4772 0.00000 201 4.5658 0.00000 202 4.5671 0.00000 203 4.7384 0.00000 204 4.7385 0.00000 205 4.9075 0.00000 206 4.9076 0.00000 207 5.0393 0.00000 208 5.0397 0.00000 209 5.1492 0.00000 210 5.1494 0.00000 211 5.2145 0.00000 212 5.2148 0.00000 213 5.3432 0.00000 214 5.3435 0.00000 215 5.4468 0.00000 216 5.4472 0.00000 217 5.5391 0.00000 218 5.5393 0.00000 219 5.6528 0.00000 220 5.6532 0.00000 221 5.7924 0.00000 222 5.7928 0.00000 223 5.8839 0.00000 224 5.8845 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8143 2.00000 2 -27.8108 2.00000 3 -26.5066 2.00000 4 -26.4813 2.00000 5 -26.3394 2.00000 6 -26.3090 2.00000 7 -25.5627 2.00000 8 -25.5612 2.00000 9 -25.0038 2.00000 10 -24.9793 2.00000 11 -24.9789 2.00000 12 -24.9725 2.00000 13 -24.7952 2.00000 14 -24.7863 2.00000 15 -24.3730 2.00000 16 -24.3665 2.00000 17 -23.6528 2.00000 18 -23.6528 2.00000 19 -23.6123 2.00000 20 -23.5792 2.00000 21 -23.5202 2.00000 22 -23.5131 2.00000 23 -22.9609 2.00000 24 -22.9501 2.00000 25 -22.8036 2.00000 26 -22.7989 2.00000 27 -22.2493 2.00000 28 -22.2447 2.00000 29 -21.9945 2.00000 30 -21.9888 2.00000 31 -21.5130 2.00000 32 -21.4738 2.00000 33 -21.3695 2.00000 34 -21.3260 2.00000 35 -20.7877 2.00000 36 -20.7614 2.00000 37 -20.7475 2.00000 38 -20.6682 2.00000 39 -20.5849 2.00000 40 -20.4712 2.00000 41 -14.3168 2.00000 42 -14.3071 2.00000 43 -14.1444 2.00000 44 -14.0916 2.00000 45 -14.0862 2.00000 46 -13.9480 2.00000 47 -13.4086 2.00000 48 -13.3597 2.00000 49 -13.1241 2.00000 50 -12.9964 2.00000 51 -12.9519 2.00000 52 -12.8154 2.00000 53 -12.4270 2.00000 54 -12.1633 2.00000 55 -11.6024 2.00000 56 -11.5987 2.00000 57 -11.4124 2.00000 58 -11.3597 2.00000 59 -11.3262 2.00000 60 -11.1935 2.00000 61 -11.0340 2.00000 62 -11.0220 2.00000 63 -10.8195 2.00000 64 -10.7947 2.00000 65 -10.7924 2.00000 66 -10.7244 2.00000 67 -10.6073 2.00000 68 -10.5445 2.00000 69 -10.4723 2.00000 70 -10.3599 2.00000 71 -10.3554 2.00000 72 -10.2281 2.00000 73 -10.1062 2.00000 74 -10.0686 2.00000 75 -9.9698 2.00000 76 -9.9113 2.00000 77 -9.8842 2.00000 78 -9.8418 2.00000 79 -9.6901 2.00000 80 -9.6113 2.00000 81 -9.5080 2.00000 82 -9.4825 2.00000 83 -9.3277 2.00000 84 -9.2935 2.00000 85 -9.2315 2.00000 86 -9.1984 2.00000 87 -8.9523 2.00000 88 -8.7316 2.00000 89 -8.4244 2.00000 90 -8.3795 2.00000 91 -8.3545 2.00000 92 -8.1953 2.00000 93 -8.1212 2.00000 94 -8.0676 2.00000 95 -8.0041 2.00000 96 -7.9750 2.00000 97 -7.9309 2.00000 98 -7.9174 2.00000 99 -7.8495 2.00000 100 -7.8113 2.00000 101 -7.7108 2.00000 102 -7.6606 2.00000 103 -7.6480 2.00000 104 -7.5831 2.00000 105 -7.5069 2.00000 106 -7.4736 2.00000 107 -7.3653 2.00000 108 -7.3646 2.00000 109 -7.3342 2.00000 110 -7.2940 2.00000 111 -7.2358 2.00000 112 -7.1466 2.00000 113 -7.0591 2.00000 114 -7.0537 2.00000 115 -7.0236 2.00000 116 -6.9861 2.00000 117 -6.9302 2.00000 118 -6.7914 2.00000 119 -6.7823 2.00000 120 -6.7153 2.00000 121 -6.7036 2.00000 122 -6.6747 2.00000 123 -6.3404 2.00000 124 -6.3208 2.00000 125 -6.1826 2.00000 126 -6.1714 2.00000 127 -5.6366 2.00000 128 -5.6106 2.00000 129 -5.3608 2.00000 130 -5.3496 2.00000 131 -5.3312 2.00000 132 -5.2833 2.00000 133 -5.2543 2.00000 134 -5.2430 2.00000 135 -5.0747 2.00000 136 -4.9911 2.00000 137 -4.8814 2.00000 138 -4.8347 2.00000 139 -4.6860 2.00000 140 -4.6686 2.00000 141 -4.6000 2.00000 142 -4.5699 2.00000 143 -4.4270 2.00000 144 -4.3558 2.00000 145 -4.2823 2.00000 146 -4.2665 2.00000 147 -4.2210 2.00000 148 -4.2039 2.00000 149 -4.0961 2.00000 150 -4.0136 2.00000 151 -3.9092 2.00000 152 -3.8744 2.00000 153 -3.5297 2.00000 154 -3.5033 2.00000 155 -2.6254 2.00000 156 -2.5838 2.00000 157 -2.4350 1.99683 158 -2.4241 1.99175 159 -2.3592 1.57968 160 -2.3554 1.51613 161 -2.0152 0.00000 162 -1.9712 0.00000 163 -1.0011 0.00000 164 -0.7880 0.00000 165 0.1150 0.00000 166 0.2543 0.00000 167 0.8844 0.00000 168 1.0907 0.00000 169 1.5906 0.00000 170 1.6450 0.00000 171 1.7416 0.00000 172 1.8292 0.00000 173 2.0143 0.00000 174 2.1254 0.00000 175 2.4685 0.00000 176 2.5140 0.00000 177 2.6080 0.00000 178 2.7702 0.00000 179 2.8451 0.00000 180 2.9262 0.00000 181 3.2674 0.00000 182 3.2857 0.00000 183 3.3701 0.00000 184 3.4356 0.00000 185 3.6298 0.00000 186 3.6675 0.00000 187 3.7125 0.00000 188 3.7670 0.00000 189 3.8380 0.00000 190 3.8674 0.00000 191 3.9275 0.00000 192 3.9856 0.00000 193 4.0593 0.00000 194 4.0720 0.00000 195 4.1993 0.00000 196 4.3202 0.00000 197 4.4163 0.00000 198 4.4745 0.00000 199 4.5143 0.00000 200 4.5273 0.00000 201 4.5739 0.00000 202 4.6647 0.00000 203 4.7426 0.00000 204 4.7458 0.00000 205 4.8074 0.00000 206 4.8616 0.00000 207 4.9248 0.00000 208 5.0112 0.00000 209 5.0852 0.00000 210 5.1018 0.00000 211 5.1986 0.00000 212 5.2274 0.00000 213 5.3669 0.00000 214 5.4274 0.00000 215 5.4523 0.00000 216 5.4650 0.00000 217 5.5238 0.00000 218 5.6393 0.00000 219 5.6480 0.00000 220 5.7435 0.00000 221 5.7627 0.00000 222 5.8480 0.00000 223 5.8625 0.00000 224 5.8643 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.002 -0.001 0.000 0.007 -0.002 9.673 30.910 0.000 0.012 -0.003 0.001 0.025 -0.006 0.000 0.000 6.937 0.001 -0.001 10.364 0.001 -0.001 0.002 0.012 0.001 6.937 0.000 0.001 10.364 0.000 -0.001 -0.003 -0.001 0.000 6.937 -0.001 0.000 10.363 0.000 0.001 10.364 0.001 -0.001 14.571 0.002 -0.002 0.007 0.025 0.001 10.364 0.000 0.002 14.571 0.001 -0.002 -0.006 -0.001 0.000 10.363 -0.002 0.001 14.569 -0.001 -0.001 -0.001 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.000 0.001 0.000 0.009 0.000 0.000 0.010 0.000 0.000 0.001 0.000 -0.002 0.009 0.000 -0.003 0.011 -0.000 -0.001 0.000 0.001 -0.002 0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.907 -0.045 0.002 -0.050 0.008 -0.001 0.006 -0.002 0.005 0.007 -0.005 -0.001 0.009 -0.045 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.002 -0.000 0.104 0.002 0.003 -0.012 -0.000 -0.000 -0.006 0.001 -0.003 -0.001 -0.010 -0.050 0.002 0.002 0.103 -0.001 -0.000 -0.011 0.000 -0.002 -0.003 -0.002 0.014 -0.011 0.008 -0.001 0.003 -0.001 0.115 -0.000 0.000 -0.013 -0.006 -0.001 0.009 -0.022 0.004 -0.001 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.006 -0.002 -0.006 0.001 0.000 0.001 0.018 0.006 0.003 0.011 0.012 0.007 -0.000 0.001 -0.003 -0.001 -0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.005 0.000 -0.003 -0.002 0.009 0.000 0.000 -0.001 0.003 0.003 0.019 -0.011 0.011 -0.001 0.000 -0.001 0.014 -0.022 0.000 -0.002 0.002 0.011 0.005 -0.011 0.044 -0.001 0.009 -0.000 -0.010 -0.011 0.004 0.001 0.001 -0.001 0.012 0.014 0.011 -0.001 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289824 Edisp (eV): -4.95519 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77593.17878 77668.68534-83933.33303 -301.08465 1082.57401 437.11709 Hartree 82520.97348 82793.02837-76708.13505 -152.30804 503.62896 218.08085 E(xc) -1469.07286 -1470.87142 -1471.22408 -0.82519 3.24323 1.05741 Local ************************156370.49093 418.37493 -1434.37719 -593.69209 n-local -845.79455 -845.45168 -849.16332 -0.56610 5.57008 1.06360 augment 208.14195 214.39877 214.58255 2.22004 -10.09478 -4.15683 Kinetic 6077.03782 6163.00013 6168.57428 32.20730 -150.27121 -60.37213 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72458 -6.92237 -6.08881 0.06258 0.22100 0.02604 ------------------------------------------------------------------------------------- Total 2.83321 2.96856 -1.55786 -1.91913 0.49411 -0.87607 in kB 2.44563 2.56247 -1.34475 -1.65660 0.42651 -0.75623 external pressure = 1.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.140E+01 -.290E+01 0.144E+03 -.110E+01 0.288E+01 -.145E+03 -.291E+00 -.939E-01 0.174E+01 0.120E-04 -.154E-02 -.279E-01 0.140E+01 -.290E+01 0.144E+03 -.110E+01 0.288E+01 -.145E+03 -.291E+00 -.939E-01 0.174E+01 -.100E-03 -.284E-03 -.277E-01 -.264E+01 0.181E+01 -.282E+03 0.205E+01 -.149E+01 0.280E+03 0.663E+00 -.468E+00 0.233E+01 -.399E-03 0.135E-03 -.257E-01 -.264E+01 0.181E+01 -.282E+03 0.205E+01 -.149E+01 0.280E+03 0.663E+00 -.468E+00 0.233E+01 -.401E-03 0.150E-03 -.257E-01 -.809E+00 -.973E+01 -.268E+03 0.189E+00 0.103E+02 0.265E+03 0.565E+00 -.656E+00 0.325E+01 0.638E-04 -.278E-03 -.891E-01 0.145E+01 0.111E+02 0.990E+03 -.246E+01 -.118E+02 -.994E+03 0.150E+01 0.820E+00 0.447E+01 0.644E-02 0.440E-03 -.444E-01 -.809E+00 -.973E+01 -.268E+03 0.189E+00 0.103E+02 0.265E+03 0.565E+00 -.656E+00 0.325E+01 0.107E-03 -.299E-04 -.888E-01 0.146E+01 0.111E+02 0.990E+03 -.246E+01 -.118E+02 -.994E+03 0.150E+01 0.820E+00 0.447E+01 0.311E-02 0.257E-02 -.539E-01 -.146E+03 0.135E+03 -.371E+03 0.175E+03 -.163E+03 0.379E+03 -.283E+02 0.272E+02 -.736E+01 0.654E-03 -.152E-03 -.881E-01 0.222E+03 -.173E+03 0.111E+04 -.256E+03 0.205E+03 -.112E+04 0.332E+02 -.314E+02 0.146E+02 0.230E-01 -.249E-01 -.105E-01 -.146E+03 0.135E+03 -.371E+03 0.175E+03 -.163E+03 0.379E+03 -.283E+02 0.272E+02 -.736E+01 0.693E-03 -.165E-03 -.884E-01 0.222E+03 -.173E+03 0.111E+04 -.256E+03 0.205E+03 -.112E+04 0.332E+02 -.314E+02 0.146E+02 0.177E-01 -.161E-01 -.979E-02 0.271E+01 -.148E+03 -.660E+03 -.309E+01 0.175E+03 0.688E+03 0.436E+00 -.267E+02 -.281E+02 0.408E-03 0.124E-02 -.903E-01 -.102E+02 0.215E+03 0.127E+04 0.122E+02 -.251E+03 -.131E+04 -.184E+01 0.359E+02 0.388E+02 0.950E-03 0.169E-01 0.317E-01 0.271E+01 -.148E+03 -.660E+03 -.309E+01 0.175E+03 0.688E+03 0.436E+00 -.267E+02 -.281E+02 0.427E-03 0.141E-02 -.903E-01 -.102E+02 0.215E+03 0.127E+04 0.122E+02 -.251E+03 -.131E+04 -.184E+01 0.359E+02 0.388E+02 -.533E-03 0.268E-01 0.366E-01 -.618E+02 -.112E+03 0.249E+03 0.722E+02 0.131E+03 -.292E+03 -.103E+02 -.183E+02 0.422E+02 -.226E-03 -.290E-03 -.875E-01 0.661E+02 0.116E+03 0.544E+03 -.744E+02 -.133E+03 -.510E+03 0.818E+01 0.161E+02 -.331E+02 0.678E-02 0.973E-02 -.832E-01 -.618E+02 -.112E+03 0.249E+03 0.722E+02 0.131E+03 -.292E+03 -.103E+02 -.183E+02 0.422E+02 -.150E-03 0.580E-03 -.872E-01 0.661E+02 0.116E+03 0.544E+03 -.744E+02 -.133E+03 -.510E+03 0.818E+01 0.161E+02 -.331E+02 0.809E-02 0.162E-01 -.933E-01 0.206E+03 0.102E+03 -.239E+03 -.244E+03 -.123E+03 0.236E+03 0.378E+02 0.205E+02 0.268E+01 -.648E-03 -.271E-03 -.891E-01 -.270E+03 -.979E+02 0.995E+03 0.309E+03 0.116E+03 -.997E+03 -.390E+02 -.180E+02 0.169E+01 -.196E-01 -.110E-01 -.304E-01 0.206E+03 0.102E+03 -.239E+03 -.244E+03 -.123E+03 0.236E+03 0.378E+02 0.205E+02 0.268E+01 -.539E-03 -.170E-03 -.885E-01 -.270E+03 -.979E+02 0.995E+03 0.309E+03 0.116E+03 -.997E+03 -.390E+02 -.180E+02 0.169E+01 -.285E-01 -.159E-01 -.329E-01 -.156E+02 -.310E+02 0.216E+03 -.115E+01 0.347E+02 -.250E+03 0.167E+02 -.373E+01 0.342E+02 -.105E-03 -.106E-02 -.870E-01 0.286E+02 0.409E+02 0.606E+03 -.211E+02 -.498E+02 -.576E+03 -.751E+01 0.893E+01 -.301E+02 0.487E-02 -.420E-02 -.804E-01 -.156E+02 -.310E+02 0.216E+03 -.115E+01 0.347E+02 -.250E+03 0.167E+02 -.373E+01 0.342E+02 0.446E-03 0.313E-03 -.876E-01 0.286E+02 0.409E+02 0.606E+03 -.211E+02 -.498E+02 -.576E+03 -.751E+01 0.893E+01 -.301E+02 0.816E-03 0.301E-02 -.786E-01 -.388E+02 0.413E+02 0.183E+02 0.766E+02 -.592E+02 -.197E+02 -.377E+02 0.179E+02 0.136E+01 0.600E-04 0.510E-03 -.874E-01 0.365E+02 -.559E+02 0.765E+03 -.614E+02 0.636E+02 -.751E+03 0.247E+02 -.758E+01 -.134E+02 0.519E-02 -.718E-02 -.643E-01 -.388E+02 0.413E+02 0.183E+02 0.766E+02 -.592E+02 -.197E+02 -.377E+02 0.179E+02 0.136E+01 0.370E-03 -.513E-03 -.874E-01 0.365E+02 -.558E+02 0.765E+03 -.614E+02 0.636E+02 -.751E+03 0.247E+02 -.758E+01 -.134E+02 0.191E-02 -.162E-01 -.646E-01 0.548E+02 -.722E+01 0.256E+03 -.797E+02 0.339E+02 -.255E+03 0.249E+02 -.267E+02 -.864E+00 0.639E-03 -.205E-02 -.929E-01 -.514E+02 0.112E+02 0.528E+03 0.544E+02 -.418E+02 -.520E+03 -.315E+01 0.310E+02 -.780E+01 -.614E-02 0.528E-03 -.826E-01 0.548E+02 -.722E+01 0.256E+03 -.797E+02 0.339E+02 -.255E+03 0.249E+02 -.267E+02 -.864E+00 0.752E-03 -.992E-03 -.893E-01 -.514E+02 0.112E+02 0.528E+03 0.544E+02 -.418E+02 -.520E+03 -.315E+01 0.310E+02 -.780E+01 -.790E-02 0.147E-02 -.858E-01 -.202E+01 0.119E+02 -.789E+03 -.507E+01 -.139E+02 0.820E+03 0.665E+01 0.193E+01 -.311E+02 -.129E-02 0.132E-02 -.873E-01 -.272E+02 0.316E+01 -.972E+03 0.144E+02 0.857E+00 0.935E+03 0.126E+02 -.398E+01 0.372E+02 -.130E-01 0.142E-02 -.774E-01 -.202E+01 0.119E+02 -.789E+03 -.507E+01 -.139E+02 0.820E+03 0.665E+01 0.193E+01 -.311E+02 -.127E-02 0.137E-02 -.873E-01 -.272E+02 0.316E+01 -.972E+03 0.144E+02 0.857E+00 0.935E+03 0.126E+02 -.398E+01 0.372E+02 -.130E-01 0.143E-02 -.774E-01 -.790E+01 0.427E+01 -.756E+03 0.296E+02 -.226E+02 0.761E+03 -.218E+02 0.183E+02 -.450E+01 0.225E-02 -.203E-02 -.884E-01 -.646E+01 0.879E+00 -.103E+04 0.427E+02 0.835E+01 0.104E+04 -.363E+02 -.906E+01 -.641E+01 0.870E-02 -.243E-02 -.648E-01 -.790E+01 0.427E+01 -.756E+03 0.296E+02 -.226E+02 0.761E+03 -.218E+02 0.183E+02 -.450E+01 0.227E-02 -.208E-02 -.884E-01 -.646E+01 0.879E+00 -.103E+04 0.427E+02 0.835E+01 0.104E+04 -.363E+02 -.906E+01 -.641E+01 0.869E-02 -.244E-02 -.648E-01 -.134E+01 -.222E+02 -.105E+04 0.224E+01 0.217E+02 0.101E+04 -.802E+00 0.537E+00 0.402E+02 0.468E-02 -.554E-02 -.430E-01 -.826E+01 0.148E+02 -.536E+03 0.983E+01 -.188E+02 0.565E+03 -.174E+01 0.399E+01 -.292E+02 -.974E-03 0.191E-03 -.891E-01 -.134E+01 -.222E+02 -.105E+04 0.224E+01 0.217E+02 0.101E+04 -.802E+00 0.537E+00 0.402E+02 0.468E-02 -.555E-02 -.430E-01 -.826E+01 0.148E+02 -.536E+03 0.983E+01 -.188E+02 0.565E+03 -.174E+01 0.399E+01 -.292E+02 -.962E-03 0.117E-03 -.893E-01 0.624E-01 -.350E+02 -.490E+02 -.174E+01 0.399E+02 0.558E+02 0.162E+01 -.473E+01 -.669E+01 0.205E-05 -.435E-04 -.145E-01 0.161E+01 0.272E+02 0.184E+03 0.110E+00 -.311E+02 -.190E+03 -.187E+01 0.389E+01 0.607E+01 0.344E-02 -.288E-02 -.125E-01 0.623E-01 -.350E+02 -.490E+02 -.174E+01 0.399E+02 0.558E+02 0.162E+01 -.473E+01 -.669E+01 0.464E-04 0.479E-04 -.146E-01 0.161E+01 0.272E+02 0.184E+03 0.110E+00 -.311E+02 -.190E+03 -.187E+01 0.389E+01 0.607E+01 0.198E-02 -.100E-02 -.114E-01 -.533E+02 0.239E+02 0.188E+02 0.599E+02 -.287E+02 -.177E+02 -.653E+01 0.474E+01 -.118E+01 0.170E-04 -.131E-03 -.146E-01 0.400E+02 -.210E+02 0.125E+03 -.453E+02 0.258E+02 -.127E+03 0.526E+01 -.485E+01 0.166E+01 -.190E-03 0.100E-02 -.126E-01 -.533E+02 0.239E+02 0.188E+02 0.599E+02 -.287E+02 -.177E+02 -.653E+01 0.474E+01 -.118E+01 0.102E-03 0.102E-03 -.147E-01 0.400E+02 -.210E+02 0.125E+03 -.453E+02 0.258E+02 -.127E+03 0.526E+01 -.485E+01 0.166E+01 -.799E-03 0.243E-02 -.133E-01 0.497E+02 0.250E+02 0.359E+02 -.568E+02 -.288E+02 -.379E+02 0.698E+01 0.362E+01 0.201E+01 -.356E-06 0.167E-03 -.146E-01 -.347E+02 -.330E+02 0.126E+03 0.411E+02 0.373E+02 -.127E+03 -.615E+01 -.442E+01 0.700E-01 0.184E-02 0.763E-03 -.115E-01 0.497E+02 0.250E+02 0.359E+02 -.568E+02 -.288E+02 -.379E+02 0.698E+01 0.362E+01 0.201E+01 0.678E-04 -.332E-04 -.146E-01 -.347E+02 -.330E+02 0.126E+03 0.411E+02 0.373E+02 -.127E+03 -.615E+01 -.442E+01 0.700E-01 0.969E-03 -.607E-03 -.109E-01 0.229E+02 -.470E+02 -.320E+02 -.248E+02 0.544E+02 0.353E+02 0.197E+01 -.726E+01 -.318E+01 -.382E-04 0.465E-04 -.147E-01 -.110E+02 0.278E+02 0.190E+03 0.120E+02 -.338E+02 -.195E+03 -.673E+00 0.603E+01 0.488E+01 0.341E-04 -.406E-02 -.796E-02 0.229E+02 -.470E+02 -.320E+02 -.248E+02 0.544E+02 0.353E+02 0.197E+01 -.726E+01 -.318E+01 0.202E-05 -.502E-04 -.146E-01 -.110E+02 0.278E+02 0.190E+03 0.120E+02 -.338E+02 -.195E+03 -.673E+00 0.603E+01 0.488E+01 -.863E-03 -.625E-02 -.827E-02 -.374E+02 0.216E+02 -.165E+02 0.430E+02 -.235E+02 0.218E+02 -.571E+01 0.200E+01 -.553E+01 -.993E-04 -.988E-04 -.151E-01 0.520E+01 -.187E+02 0.167E+03 -.847E+01 0.204E+02 -.173E+03 0.325E+01 -.178E+01 0.647E+01 -.314E-02 0.519E-03 -.139E-01 -.374E+02 0.216E+02 -.165E+02 0.430E+02 -.235E+02 0.218E+02 -.571E+01 0.200E+01 -.553E+01 -.381E-04 -.284E-04 -.147E-01 0.520E+01 -.187E+02 0.167E+03 -.847E+01 0.204E+02 -.173E+03 0.325E+01 -.178E+01 0.647E+01 -.395E-02 0.538E-03 -.150E-01 0.787E+01 0.445E+02 0.101E+03 -.838E+01 -.499E+02 -.107E+03 0.454E+00 0.527E+01 0.541E+01 0.293E-03 -.161E-03 -.165E-01 -.262E+02 -.593E+02 0.474E+02 0.285E+02 0.655E+02 -.438E+02 -.230E+01 -.663E+01 -.403E+01 -.501E-03 0.148E-03 -.139E-01 0.787E+01 0.445E+02 0.101E+03 -.838E+01 -.499E+02 -.107E+03 0.454E+00 0.527E+01 0.541E+01 0.317E-03 -.177E-03 -.154E-01 -.262E+02 -.593E+02 0.474E+02 0.285E+02 0.655E+02 -.438E+02 -.230E+01 -.663E+01 -.403E+01 -.619E-03 -.704E-05 -.143E-01 0.268E+02 -.272E+02 -.595E+02 -.297E+02 0.321E+02 0.538E+02 0.282E+01 -.457E+01 0.529E+01 -.230E-04 0.793E-05 -.147E-01 0.301E+02 0.510E+02 -.234E+03 -.336E+02 -.556E+02 0.239E+03 0.340E+01 0.477E+01 -.553E+01 -.248E-02 -.115E-02 -.543E-02 0.268E+02 -.272E+02 -.595E+02 -.297E+02 0.321E+02 0.538E+02 0.282E+01 -.457E+01 0.529E+01 -.194E-04 0.173E-04 -.147E-01 0.301E+02 0.510E+02 -.234E+03 -.336E+02 -.556E+02 0.239E+03 0.340E+01 0.477E+01 -.553E+01 -.248E-02 -.115E-02 -.543E-02 -.405E+02 0.211E+02 -.931E+02 0.465E+02 -.243E+02 0.899E+02 -.557E+01 0.318E+01 0.300E+01 -.753E-04 0.316E-03 -.149E-01 -.726E+02 -.349E+02 -.204E+03 0.796E+02 0.382E+02 0.207E+03 -.675E+01 -.333E+01 -.303E+01 0.122E-02 0.129E-02 -.816E-02 -.405E+02 0.211E+02 -.931E+02 0.465E+02 -.243E+02 0.899E+02 -.557E+01 0.318E+01 0.300E+01 -.686E-04 0.329E-03 -.149E-01 -.726E+02 -.349E+02 -.204E+03 0.796E+02 0.382E+02 0.207E+03 -.675E+01 -.333E+01 -.303E+01 0.122E-02 0.129E-02 -.816E-02 0.363E+02 0.769E+01 -.738E+02 -.416E+02 -.979E+01 0.698E+02 0.519E+01 0.220E+01 0.425E+01 0.244E-04 -.406E-04 -.150E-01 0.714E+02 -.318E+02 -.208E+03 -.779E+02 0.347E+02 0.211E+03 0.666E+01 -.297E+01 -.331E+01 0.333E-03 -.722E-04 -.759E-02 0.363E+02 0.769E+01 -.738E+02 -.416E+02 -.979E+01 0.698E+02 0.519E+01 0.220E+01 0.425E+01 0.304E-04 -.552E-04 -.149E-01 0.714E+02 -.318E+02 -.208E+03 -.779E+02 0.347E+02 0.211E+03 0.666E+01 -.297E+01 -.331E+01 0.332E-03 -.731E-04 -.759E-02 0.100E+02 -.620E+02 -.152E+03 -.113E+02 0.696E+02 0.154E+03 0.116E+01 -.769E+01 -.249E+01 0.775E-04 -.369E-03 -.145E-01 0.151E+02 0.485E+02 -.127E+03 -.170E+02 -.548E+02 0.123E+03 0.195E+01 0.610E+01 0.417E+01 0.251E-03 -.706E-03 -.126E-01 0.100E+02 -.620E+02 -.152E+03 -.113E+02 0.696E+02 0.154E+03 0.116E+01 -.769E+01 -.249E+01 0.798E-04 -.370E-03 -.145E-01 0.151E+02 0.485E+02 -.127E+03 -.170E+02 -.548E+02 0.123E+03 0.195E+01 0.610E+01 0.417E+01 0.252E-03 -.707E-03 -.126E-01 0.688E+02 -.824E+01 -.228E+03 -.757E+02 0.885E+01 0.233E+03 0.666E+01 -.677E+00 -.472E+01 -.865E-03 -.831E-03 -.580E-03 0.382E+02 0.409E+01 -.290E+02 -.443E+02 -.479E+01 0.250E+02 0.640E+01 0.653E+00 0.398E+01 0.645E-05 0.192E-04 -.147E-01 0.688E+02 -.824E+01 -.228E+03 -.757E+02 0.885E+01 0.233E+03 0.666E+01 -.677E+00 -.472E+01 -.865E-03 -.830E-03 -.579E-03 0.382E+02 0.409E+01 -.290E+02 -.443E+02 -.479E+01 0.250E+02 0.640E+01 0.653E+00 0.398E+01 0.156E-04 0.463E-05 -.147E-01 -.671E+02 -.533E+01 -.230E+03 0.737E+02 0.565E+01 0.235E+03 -.650E+01 -.334E+00 -.498E+01 0.172E-02 0.478E-04 -.358E-03 -.358E+02 0.141E+01 -.283E+02 0.419E+02 -.158E+01 0.238E+02 -.611E+01 0.119E+00 0.438E+01 -.126E-03 0.284E-05 -.149E-01 -.671E+02 -.533E+01 -.230E+03 0.737E+02 0.565E+01 0.235E+03 -.650E+01 -.334E+00 -.498E+01 0.172E-02 0.474E-04 -.358E-03 -.358E+02 0.141E+01 -.283E+02 0.419E+02 -.158E+01 0.238E+02 -.611E+01 0.119E+00 0.438E+01 -.122E-03 0.198E-04 -.148E-01 ----------------------------------------------------------------------------------------------- 0.303E+02 -.595E+02 -.756E+02 -.256E-12 -.382E-12 0.819E-11 -.303E+02 0.595E+02 0.794E+02 0.181E-01 -.481E-01 -.374E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00485 -0.00643 15.16278 0.017295 -0.109086 0.221615 3.60038 4.94387 15.16278 0.017295 -0.109086 0.221615 6.76774 8.95618 21.09479 0.068333 -0.146346 0.290635 3.16251 4.00589 21.09479 0.068333 -0.146346 0.290635 3.21990 8.14242 18.31123 -0.053681 -0.106563 -0.054248 3.98173 1.78317 12.38008 0.499221 0.209950 0.094482 6.82513 3.19213 18.31123 -0.053681 -0.106563 -0.054248 0.37650 6.73346 12.38008 0.499221 0.209950 0.094482 0.68008 2.19234 18.65817 0.125617 -0.089023 0.185894 6.55152 7.73639 12.10811 -0.443310 0.496627 0.022290 4.28531 7.14264 18.65817 0.125617 -0.089023 0.185894 2.94628 2.78609 12.10811 -0.443310 0.496627 0.022290 3.18297 9.17253 19.40839 0.049410 0.175488 0.276819 4.03366 0.77836 11.33649 0.086762 -0.382365 -0.342956 6.78820 4.22224 19.40839 0.049410 0.175488 0.276819 0.42843 5.72866 11.33649 0.086762 -0.382365 -0.342956 3.53935 8.76127 17.02267 0.057606 0.218432 -0.191597 3.68530 1.13270 13.72761 -0.095515 -0.163992 0.584212 7.14459 3.81098 17.02267 0.057606 0.218432 -0.191597 0.08007 6.08299 13.72761 -0.095515 -0.163992 0.584212 1.89929 7.46997 18.24883 -0.138702 -0.155789 0.165415 5.31147 2.46650 12.54351 0.097596 0.006280 0.012074 5.50453 2.51968 18.24883 -0.138702 -0.155789 0.165415 1.70624 7.41679 12.54351 0.097596 0.006280 0.012074 1.54982 0.69152 16.39888 -0.084194 -0.072196 -0.146084 5.57745 9.16481 14.19392 0.005677 0.087755 0.045673 5.15506 5.64182 16.39888 -0.084194 -0.072196 -0.146084 1.97221 4.21451 14.19392 0.005677 0.087755 0.045673 2.41533 4.95585 17.05423 0.143937 0.048502 -0.073510 4.91038 4.85065 13.67871 -0.247404 0.103640 0.149459 6.02056 0.00555 17.05423 0.143937 0.048502 -0.073510 1.30514 9.80095 13.67871 -0.247404 0.103640 0.149459 0.32151 7.89380 15.81463 0.008320 -0.052700 0.197294 6.70066 1.94635 14.84141 -0.110313 0.389362 0.202457 3.92675 2.94350 15.81463 0.008320 -0.052700 0.197294 3.09543 6.89665 14.84141 -0.110313 0.389362 0.202457 1.08709 0.34266 20.51512 -0.463590 -0.148039 0.494796 1.07160 7.62295 22.05020 -0.158915 0.053254 -0.153015 4.69232 5.29296 20.51512 -0.463590 -0.148039 0.494796 4.67683 2.67265 22.05020 -0.158915 0.053254 -0.153015 1.69787 5.23314 20.58423 -0.093274 -0.011602 -0.011058 1.80270 2.58172 22.08039 -0.026059 0.162722 0.065632 5.30311 0.28284 20.58423 -0.093274 -0.011602 -0.011058 5.40793 7.53202 22.08039 -0.026059 0.162722 0.065632 3.18319 5.13317 22.99363 0.101741 0.032777 -0.001843 3.19060 2.77013 19.54548 -0.176980 0.026700 -0.042754 6.78842 0.18288 22.99363 0.101741 0.032777 -0.001843 6.79583 7.72042 19.54548 -0.176980 0.026700 -0.042754 1.37959 1.22652 17.19217 -0.083638 0.129220 0.128612 5.82663 8.65298 13.37164 -0.119419 -0.017371 -0.022960 4.98482 6.17682 17.19217 -0.083638 0.129220 0.128612 2.22140 3.70268 13.37164 -0.119419 -0.017371 -0.022960 2.33099 0.12839 16.57132 0.084107 -0.051831 -0.061000 4.86860 9.82729 13.94999 -0.009825 -0.081372 -0.072825 5.93622 5.07869 16.57132 0.084107 -0.051831 -0.061000 1.26337 4.87699 13.94999 -0.009825 -0.081372 -0.072825 1.55835 4.53951 16.82156 -0.075169 -0.236579 -0.041665 5.72703 5.41530 13.65942 0.183238 -0.148742 -0.092011 5.16358 9.48981 16.82156 -0.075169 -0.236579 -0.041665 2.12179 0.46500 13.65942 0.183238 -0.148742 -0.092011 2.16009 5.82227 17.42773 0.062308 0.155109 0.039655 5.01261 4.08356 13.06428 0.234996 0.003561 -0.090440 5.76533 0.87198 17.42773 0.062308 0.155109 0.039655 1.40738 9.03386 13.06428 0.234996 0.003561 -0.090440 1.00885 7.63966 16.46104 -0.065249 0.117251 -0.293699 6.26254 2.20686 13.98046 -0.047388 -0.045626 -0.055066 4.61408 2.68937 16.46104 -0.065249 0.117251 -0.293699 2.65731 7.15715 13.98046 -0.047388 -0.045626 -0.055066 0.28506 7.18899 15.11024 -0.043058 -0.073507 -0.166760 6.97195 2.76011 15.32177 0.000889 -0.426766 -0.387895 3.89030 2.23869 15.11024 -0.043058 -0.073507 -0.166760 3.36672 7.71041 15.32177 0.000889 -0.426766 -0.387895 0.72157 0.94248 19.80817 0.001801 0.360653 -0.375750 0.67975 7.04673 22.74324 -0.072029 0.108720 0.012928 4.32680 5.89277 19.80817 0.001801 0.360653 -0.375750 4.28499 2.09644 22.74324 -0.072029 0.108720 0.012928 1.87278 9.79421 20.07737 0.407841 -0.078114 -0.213382 1.87986 8.01465 22.43927 0.161082 0.051104 0.090090 5.47801 4.84391 20.07737 0.407841 -0.078114 -0.213382 5.48510 3.06435 22.43927 0.161082 0.051104 0.090090 0.94485 4.93225 19.98293 -0.081412 0.089457 0.144309 0.97613 2.93355 22.47555 0.192591 -0.022552 -0.079172 4.55009 -0.01804 19.98293 -0.081412 0.089457 0.144309 4.58137 7.88384 22.47555 0.192591 -0.022552 -0.079172 1.54686 6.15412 20.88033 -0.090993 -0.068459 -0.189025 1.52371 1.79361 21.54019 0.100035 -0.166683 -0.143669 5.15210 1.20383 20.88033 -0.090993 -0.068459 -0.189025 5.12895 6.74390 21.54019 0.100035 -0.166683 -0.143669 2.40007 5.21242 23.57139 -0.225524 -0.065179 0.037634 2.35288 2.68765 19.00963 0.241258 -0.040421 0.004504 6.00530 0.26213 23.57139 -0.225524 -0.065179 0.037634 5.95811 7.63794 19.00963 0.241258 -0.040421 0.004504 0.34086 0.21928 23.60398 0.141797 -0.022634 -0.051126 0.38804 7.70908 18.95332 -0.067816 -0.043028 -0.112968 3.94609 5.16958 23.60398 0.141797 -0.022634 -0.051126 3.99327 2.75879 18.95332 -0.067816 -0.043028 -0.112968 ----------------------------------------------------------------------------------- total drift: 0.001142 0.000298 -0.015215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2442956811 eV energy without entropy= -501.1816857464 energy(sigma->0) = -501.21299071 d Force = 0.1276820E+00[-0.398E-02, 0.259E+00] d Energy = 0.1249762E+00 0.271E-02 d Force = 0.9630589E+02[ 0.975E+02, 0.951E+02] d Ewald = 0.9629297E+02 0.129E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6033330E-01 (-0.2581476E+01) number of electron 320.0000008 magnetization augmentation part 24.2532566 magnetization free energy = -0.496349441214E+03 energy without entropy= -0.496283476301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2539483E+00 (-0.6687017E-01) number of electron 320.0000009 magnetization augmentation part 24.4578000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3377 0.3377 free energy = -0.496603389473E+03 energy without entropy= -0.496581321652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2043472E+00 (-0.1758683E-01) number of electron 320.0000008 magnetization augmentation part 24.2510573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5342 0.8407 0.2278 free energy = -0.496399042292E+03 energy without entropy= -0.496333614866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3670222E-01 (-0.6300543E-02) number of electron 320.0000009 magnetization augmentation part 24.4203580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 1.2782 0.6878 0.1721 free energy = -0.496435744511E+03 energy without entropy= -0.496413489336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4095457E-01 (-0.1785887E-01) number of electron 320.0000008 magnetization augmentation part 24.1492441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6221 1.5274 0.6978 0.1861 0.0772 free energy = -0.496476699076E+03 energy without entropy= -0.496442463795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2204982E-01 (-0.2224951E-01) number of electron 320.0000008 magnetization augmentation part 24.1465382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5790 1.7273 0.6341 0.3288 0.1488 0.0559 free energy = -0.496454649256E+03 energy without entropy= -0.496401944163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6032175E-01 (-0.2045647E-02) number of electron 320.0000008 magnetization augmentation part 24.2387265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.3515 0.8779 0.4422 0.4422 0.1599 0.0570 free energy = -0.496394327504E+03 energy without entropy= -0.496328015670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1810374E-01 (-0.1438785E-02) number of electron 320.0000008 magnetization augmentation part 24.1768765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7484 2.5367 0.7600 0.7052 0.7052 0.3176 0.1575 0.0568 free energy = -0.496412431241E+03 energy without entropy= -0.496349709338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2164082E-01 (-0.4169391E-02) number of electron 320.0000008 magnetization augmentation part 24.2945665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 2.5653 0.7969 0.7969 0.7999 0.3799 0.3799 0.1577 0.0568 free energy = -0.496390790423E+03 energy without entropy= -0.496329682010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7362254E-03 (-0.1390594E-03) number of electron 320.0000008 magnetization augmentation part 24.2707722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8052 2.5499 1.1750 1.1750 0.8214 0.4908 0.4908 0.3296 0.1576 0.0568 free energy = -0.496391526648E+03 energy without entropy= -0.496327262904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9386220E-03 (-0.1134077E-03) number of electron 320.0000008 magnetization augmentation part 24.3005525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 2.5399 1.3318 1.3318 0.7764 0.7764 0.5024 0.5024 0.3324 0.1576 0.0568 free energy = -0.496390588026E+03 energy without entropy= -0.496329878796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7720114E-04 (-0.1357674E-04) number of electron 320.0000008 magnetization augmentation part 24.2895641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 2.4678 1.6806 1.1939 0.8144 0.8144 0.7186 0.4807 0.4807 0.3300 0.1576 0.0568 free energy = -0.496390665227E+03 energy without entropy= -0.496328376916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6792380E-04 (-0.5569855E-05) number of electron 320.0000008 magnetization augmentation part 24.3002265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 2.3583 1.7055 1.7055 0.9374 0.9374 0.7515 0.7515 0.4821 0.4821 0.3298 0.1576 0.0568 free energy = -0.496390597304E+03 energy without entropy= -0.496329850111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7890572E-05 (-0.1565206E-05) number of electron 320.0000008 magnetization augmentation part 24.3002265 magnetization free energy = -0.496390589413E+03 energy without entropy= -0.496329546545E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2475 2 -41.2477 3 -44.5806 4 -44.5806 5 -99.3818 6 -96.3612 7 -99.3817 8 -96.3606 9 -79.1424 10 -76.2177 11 -79.1425 12 -76.2182 13 -79.2310 14 -76.0263 15 -79.2310 16 -76.0257 17 -78.7565 18 -76.3828 19 -78.7564 20 -76.3828 21 -78.9890 22 -76.3793 23 -78.9889 24 -76.3782 25 -78.1453 26 -76.8304 27 -78.1454 28 -76.8304 29 -78.1714 30 -76.6208 31 -78.1713 32 -76.6207 33 -77.5861 34 -77.4361 35 -77.5860 36 -77.4364 37 -80.2699 38 -81.8598 39 -80.2699 40 -81.8598 41 -80.1715 42 -80.9283 43 -80.1715 44 -80.9283 45 -81.6996 46 -79.7236 47 -81.6996 48 -79.7237 49 -42.1067 50 -39.9659 51 -42.1069 52 -39.9662 53 -41.8406 54 -40.0451 55 -41.8407 56 -40.0451 57 -41.7595 58 -39.8546 59 -41.7595 60 -39.8544 61 -42.0503 62 -39.9785 63 -42.0503 64 -39.9781 65 -41.6993 66 -40.3839 67 -41.6989 68 -40.3841 69 -40.5914 70 -41.3958 71 -40.5912 72 -41.3963 73 -43.2949 74 -45.4023 75 -43.2950 76 -45.4023 77 -43.0230 78 -45.4160 79 -43.0230 80 -45.4160 81 -42.9965 82 -44.8179 83 -42.9965 84 -44.8179 85 -43.9729 86 -43.9776 87 -43.9729 88 -43.9776 89 -45.3686 90 -43.0112 91 -45.3686 92 -43.0113 93 -45.3862 94 -42.8271 95 -45.3862 96 -42.8270 E-fermi : -2.3238 XC(G=0): -4.4119 alpha+bet : -3.1374 Fermi energy: -2.3237853516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8006 2.00000 2 -27.7886 2.00000 3 -26.4968 2.00000 4 -26.4628 2.00000 5 -26.3152 2.00000 6 -26.2864 2.00000 7 -25.5298 2.00000 8 -25.5268 2.00000 9 -24.9190 2.00000 10 -24.9074 2.00000 11 -24.8979 2.00000 12 -24.8340 2.00000 13 -24.6938 2.00000 14 -24.6778 2.00000 15 -24.2857 2.00000 16 -24.2711 2.00000 17 -23.6531 2.00000 18 -23.6504 2.00000 19 -23.6475 2.00000 20 -23.6114 2.00000 21 -23.5197 2.00000 22 -23.5040 2.00000 23 -22.9423 2.00000 24 -22.8733 2.00000 25 -22.8407 2.00000 26 -22.8269 2.00000 27 -22.2454 2.00000 28 -22.2429 2.00000 29 -22.0135 2.00000 30 -22.0107 2.00000 31 -21.5058 2.00000 32 -21.4067 2.00000 33 -21.2840 2.00000 34 -21.2165 2.00000 35 -20.7129 2.00000 36 -20.7113 2.00000 37 -20.6954 2.00000 38 -20.6546 2.00000 39 -20.5689 2.00000 40 -20.4558 2.00000 41 -14.2854 2.00000 42 -14.2711 2.00000 43 -14.1031 2.00000 44 -14.0722 2.00000 45 -14.0516 2.00000 46 -13.8007 2.00000 47 -13.3219 2.00000 48 -13.3121 2.00000 49 -12.9638 2.00000 50 -12.9497 2.00000 51 -12.8921 2.00000 52 -12.7023 2.00000 53 -12.5461 2.00000 54 -12.2986 2.00000 55 -11.7286 2.00000 56 -11.5128 2.00000 57 -11.4191 2.00000 58 -11.3009 2.00000 59 -11.1555 2.00000 60 -11.1554 2.00000 61 -10.9779 2.00000 62 -10.9676 2.00000 63 -10.9306 2.00000 64 -10.9172 2.00000 65 -10.8425 2.00000 66 -10.8033 2.00000 67 -10.6783 2.00000 68 -10.5734 2.00000 69 -10.4235 2.00000 70 -10.2806 2.00000 71 -10.2783 2.00000 72 -10.1316 2.00000 73 -10.0788 2.00000 74 -10.0518 2.00000 75 -10.0140 2.00000 76 -9.9558 2.00000 77 -9.8954 2.00000 78 -9.7347 2.00000 79 -9.6827 2.00000 80 -9.6435 2.00000 81 -9.5796 2.00000 82 -9.4518 2.00000 83 -9.4078 2.00000 84 -9.1380 2.00000 85 -9.0958 2.00000 86 -8.9553 2.00000 87 -8.8169 2.00000 88 -8.7840 2.00000 89 -8.4028 2.00000 90 -8.3780 2.00000 91 -8.3602 2.00000 92 -8.2177 2.00000 93 -8.1236 2.00000 94 -8.1001 2.00000 95 -8.0707 2.00000 96 -7.9957 2.00000 97 -7.9214 2.00000 98 -7.8426 2.00000 99 -7.7919 2.00000 100 -7.7762 2.00000 101 -7.6284 2.00000 102 -7.6065 2.00000 103 -7.5420 2.00000 104 -7.5081 2.00000 105 -7.4840 2.00000 106 -7.4275 2.00000 107 -7.3973 2.00000 108 -7.3756 2.00000 109 -7.3615 2.00000 110 -7.2382 2.00000 111 -7.2273 2.00000 112 -7.1461 2.00000 113 -7.0997 2.00000 114 -7.0843 2.00000 115 -6.9853 2.00000 116 -6.9349 2.00000 117 -6.9291 2.00000 118 -6.8455 2.00000 119 -6.6796 2.00000 120 -6.6643 2.00000 121 -6.6468 2.00000 122 -6.6259 2.00000 123 -6.4623 2.00000 124 -6.3379 2.00000 125 -6.1684 2.00000 126 -6.0291 2.00000 127 -5.5545 2.00000 128 -5.5531 2.00000 129 -5.4022 2.00000 130 -5.3938 2.00000 131 -5.3131 2.00000 132 -5.3114 2.00000 133 -5.2648 2.00000 134 -5.2390 2.00000 135 -5.0917 2.00000 136 -5.0103 2.00000 137 -4.9315 2.00000 138 -4.7385 2.00000 139 -4.7071 2.00000 140 -4.6459 2.00000 141 -4.6020 2.00000 142 -4.5135 2.00000 143 -4.3625 2.00000 144 -4.3017 2.00000 145 -4.2490 2.00000 146 -4.1992 2.00000 147 -4.1895 2.00000 148 -4.1139 2.00000 149 -4.0980 2.00000 150 -4.0919 2.00000 151 -3.9449 2.00000 152 -3.9090 2.00000 153 -3.4704 2.00000 154 -3.4665 2.00000 155 -2.7035 2.00000 156 -2.6523 2.00000 157 -2.5997 2.00000 158 -2.4552 1.99980 159 -2.4154 1.99043 160 -2.3539 1.60610 161 -2.3332 1.20926 162 -1.4138 0.00000 163 -1.2261 0.00000 164 -0.3033 0.00000 165 0.0790 0.00000 166 0.7332 0.00000 167 0.7738 0.00000 168 0.8663 0.00000 169 1.3148 0.00000 170 1.3621 0.00000 171 1.5053 0.00000 172 1.9336 0.00000 173 1.9477 0.00000 174 2.2679 0.00000 175 2.3092 0.00000 176 2.4581 0.00000 177 2.5829 0.00000 178 2.6419 0.00000 179 2.9935 0.00000 180 3.1074 0.00000 181 3.1215 0.00000 182 3.1614 0.00000 183 3.2903 0.00000 184 3.3949 0.00000 185 3.5592 0.00000 186 3.5946 0.00000 187 3.6677 0.00000 188 3.7127 0.00000 189 3.8246 0.00000 190 3.8805 0.00000 191 3.9773 0.00000 192 3.9903 0.00000 193 4.0116 0.00000 194 4.1194 0.00000 195 4.2543 0.00000 196 4.3055 0.00000 197 4.3072 0.00000 198 4.3527 0.00000 199 4.4093 0.00000 200 4.4847 0.00000 201 4.5099 0.00000 202 4.5479 0.00000 203 4.7416 0.00000 204 4.7797 0.00000 205 4.9566 0.00000 206 4.9756 0.00000 207 5.0662 0.00000 208 5.0937 0.00000 209 5.1288 0.00000 210 5.2207 0.00000 211 5.2561 0.00000 212 5.2854 0.00000 213 5.3748 0.00000 214 5.4309 0.00000 215 5.4943 0.00000 216 5.5665 0.00000 217 5.5812 0.00000 218 5.6880 0.00000 219 5.7006 0.00000 220 5.7710 0.00000 221 5.7946 0.00000 222 5.8275 0.00000 223 5.8636 0.00000 224 5.9214 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7957 2.00000 2 -27.7897 2.00000 3 -26.4879 2.00000 4 -26.4708 2.00000 5 -26.3079 2.00000 6 -26.2935 2.00000 7 -25.5302 2.00000 8 -25.5287 2.00000 9 -24.9159 2.00000 10 -24.9101 2.00000 11 -24.8592 2.00000 12 -24.8175 2.00000 13 -24.7337 2.00000 14 -24.7182 2.00000 15 -24.3136 2.00000 16 -24.3109 2.00000 17 -23.6436 2.00000 18 -23.6423 2.00000 19 -23.6018 2.00000 20 -23.5685 2.00000 21 -23.5167 2.00000 22 -23.4971 2.00000 23 -22.9639 2.00000 24 -22.9347 2.00000 25 -22.8028 2.00000 26 -22.7893 2.00000 27 -22.2447 2.00000 28 -22.2436 2.00000 29 -22.0161 2.00000 30 -22.0147 2.00000 31 -21.4699 2.00000 32 -21.4155 2.00000 33 -21.2799 2.00000 34 -21.2519 2.00000 35 -20.7398 2.00000 36 -20.7277 2.00000 37 -20.6683 2.00000 38 -20.6587 2.00000 39 -20.5251 2.00000 40 -20.4701 2.00000 41 -14.2696 2.00000 42 -14.2612 2.00000 43 -14.1517 2.00000 44 -14.0901 2.00000 45 -14.0486 2.00000 46 -14.0005 2.00000 47 -13.3272 2.00000 48 -13.3261 2.00000 49 -13.0434 2.00000 50 -12.9976 2.00000 51 -12.8157 2.00000 52 -12.7138 2.00000 53 -12.4044 2.00000 54 -12.1292 2.00000 55 -11.6595 2.00000 56 -11.5286 2.00000 57 -11.4485 2.00000 58 -11.4357 2.00000 59 -11.0901 2.00000 60 -11.0635 2.00000 61 -11.0138 2.00000 62 -10.9359 2.00000 63 -10.8528 2.00000 64 -10.8203 2.00000 65 -10.7897 2.00000 66 -10.7438 2.00000 67 -10.6996 2.00000 68 -10.5973 2.00000 69 -10.4458 2.00000 70 -10.3415 2.00000 71 -10.2680 2.00000 72 -10.2646 2.00000 73 -10.0736 2.00000 74 -10.0698 2.00000 75 -9.9724 2.00000 76 -9.9081 2.00000 77 -9.8469 2.00000 78 -9.8136 2.00000 79 -9.7312 2.00000 80 -9.6585 2.00000 81 -9.5158 2.00000 82 -9.3711 2.00000 83 -9.2752 2.00000 84 -9.1476 2.00000 85 -9.1135 2.00000 86 -9.0476 2.00000 87 -8.8420 2.00000 88 -8.8250 2.00000 89 -8.4166 2.00000 90 -8.3825 2.00000 91 -8.3229 2.00000 92 -8.2478 2.00000 93 -8.1144 2.00000 94 -8.1078 2.00000 95 -8.0458 2.00000 96 -8.0123 2.00000 97 -7.9618 2.00000 98 -7.9112 2.00000 99 -7.8581 2.00000 100 -7.7653 2.00000 101 -7.7254 2.00000 102 -7.6322 2.00000 103 -7.5294 2.00000 104 -7.5079 2.00000 105 -7.5021 2.00000 106 -7.4825 2.00000 107 -7.3511 2.00000 108 -7.3246 2.00000 109 -7.2994 2.00000 110 -7.2455 2.00000 111 -7.2351 2.00000 112 -7.1934 2.00000 113 -7.0698 2.00000 114 -6.9993 2.00000 115 -6.9753 2.00000 116 -6.9318 2.00000 117 -6.8787 2.00000 118 -6.8452 2.00000 119 -6.7079 2.00000 120 -6.7069 2.00000 121 -6.6838 2.00000 122 -6.6419 2.00000 123 -6.4144 2.00000 124 -6.3624 2.00000 125 -6.1326 2.00000 126 -6.0489 2.00000 127 -5.6533 2.00000 128 -5.6449 2.00000 129 -5.4184 2.00000 130 -5.3809 2.00000 131 -5.2953 2.00000 132 -5.2923 2.00000 133 -5.2644 2.00000 134 -5.2590 2.00000 135 -5.0761 2.00000 136 -5.0286 2.00000 137 -4.8386 2.00000 138 -4.8082 2.00000 139 -4.7121 2.00000 140 -4.6632 2.00000 141 -4.5955 2.00000 142 -4.5604 2.00000 143 -4.3703 2.00000 144 -4.3317 2.00000 145 -4.2593 2.00000 146 -4.2587 2.00000 147 -4.1855 2.00000 148 -4.1670 2.00000 149 -4.0676 2.00000 150 -4.0580 2.00000 151 -3.8754 2.00000 152 -3.8656 2.00000 153 -3.4810 2.00000 154 -3.4748 2.00000 155 -2.6393 2.00000 156 -2.6121 2.00000 157 -2.4372 1.99866 158 -2.4183 1.99247 159 -2.3585 1.67406 160 -2.3478 1.50293 161 -2.3298 1.13517 162 -1.4957 0.00000 163 -1.0279 0.00000 164 -0.4616 0.00000 165 -0.3239 0.00000 166 0.1457 0.00000 167 0.5169 0.00000 168 1.1284 0.00000 169 1.4457 0.00000 170 1.6755 0.00000 171 1.8846 0.00000 172 1.9854 0.00000 173 2.4242 0.00000 174 2.4439 0.00000 175 2.4731 0.00000 176 2.5742 0.00000 177 2.7783 0.00000 178 2.8121 0.00000 179 2.9217 0.00000 180 2.9386 0.00000 181 3.1156 0.00000 182 3.1540 0.00000 183 3.4027 0.00000 184 3.4390 0.00000 185 3.5456 0.00000 186 3.5693 0.00000 187 3.5865 0.00000 188 3.7172 0.00000 189 3.7650 0.00000 190 3.7869 0.00000 191 3.8704 0.00000 192 4.0076 0.00000 193 4.0499 0.00000 194 4.1176 0.00000 195 4.1829 0.00000 196 4.1913 0.00000 197 4.3465 0.00000 198 4.3894 0.00000 199 4.4137 0.00000 200 4.4762 0.00000 201 4.5475 0.00000 202 4.5476 0.00000 203 4.6847 0.00000 204 4.7027 0.00000 205 4.7326 0.00000 206 4.7966 0.00000 207 4.9129 0.00000 208 4.9959 0.00000 209 5.1926 0.00000 210 5.2025 0.00000 211 5.2392 0.00000 212 5.2929 0.00000 213 5.3542 0.00000 214 5.3815 0.00000 215 5.5236 0.00000 216 5.5940 0.00000 217 5.6005 0.00000 218 5.6055 0.00000 219 5.7087 0.00000 220 5.7125 0.00000 221 5.7786 0.00000 222 5.8492 0.00000 223 5.8635 0.00000 224 5.9524 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7946 2.00000 2 -27.7946 2.00000 3 -26.4811 2.00000 4 -26.4811 2.00000 5 -26.2995 2.00000 6 -26.2995 2.00000 7 -25.5285 2.00000 8 -25.5284 2.00000 9 -24.9134 2.00000 10 -24.9130 2.00000 11 -24.8666 2.00000 12 -24.8666 2.00000 13 -24.6849 2.00000 14 -24.6849 2.00000 15 -24.2786 2.00000 16 -24.2786 2.00000 17 -23.6544 2.00000 18 -23.6544 2.00000 19 -23.6337 2.00000 20 -23.6337 2.00000 21 -23.5045 2.00000 22 -23.5045 2.00000 23 -22.9083 2.00000 24 -22.9082 2.00000 25 -22.8340 2.00000 26 -22.8339 2.00000 27 -22.2441 2.00000 28 -22.2439 2.00000 29 -22.0126 2.00000 30 -22.0122 2.00000 31 -21.4565 2.00000 32 -21.4564 2.00000 33 -21.2542 2.00000 34 -21.2540 2.00000 35 -20.7135 2.00000 36 -20.7131 2.00000 37 -20.6731 2.00000 38 -20.6727 2.00000 39 -20.5089 2.00000 40 -20.5088 2.00000 41 -14.2796 2.00000 42 -14.2796 2.00000 43 -14.0739 2.00000 44 -14.0739 2.00000 45 -13.9524 2.00000 46 -13.9524 2.00000 47 -13.3162 2.00000 48 -13.3162 2.00000 49 -12.9962 2.00000 50 -12.9962 2.00000 51 -12.7284 2.00000 52 -12.7283 2.00000 53 -12.4476 2.00000 54 -12.4476 2.00000 55 -11.6085 2.00000 56 -11.6085 2.00000 57 -11.2940 2.00000 58 -11.2939 2.00000 59 -11.2379 2.00000 60 -11.2379 2.00000 61 -10.9924 2.00000 62 -10.9924 2.00000 63 -10.9067 2.00000 64 -10.9067 2.00000 65 -10.8329 2.00000 66 -10.8329 2.00000 67 -10.5807 2.00000 68 -10.5807 2.00000 69 -10.4188 2.00000 70 -10.4188 2.00000 71 -10.2047 2.00000 72 -10.2047 2.00000 73 -10.1019 2.00000 74 -10.1019 2.00000 75 -9.9378 2.00000 76 -9.9377 2.00000 77 -9.7936 2.00000 78 -9.7936 2.00000 79 -9.5676 2.00000 80 -9.5675 2.00000 81 -9.5332 2.00000 82 -9.5332 2.00000 83 -9.3154 2.00000 84 -9.3153 2.00000 85 -9.1030 2.00000 86 -9.1029 2.00000 87 -8.8177 2.00000 88 -8.8177 2.00000 89 -8.3817 2.00000 90 -8.3816 2.00000 91 -8.2522 2.00000 92 -8.2522 2.00000 93 -8.0615 2.00000 94 -8.0615 2.00000 95 -7.9455 2.00000 96 -7.9454 2.00000 97 -7.8501 2.00000 98 -7.8501 2.00000 99 -7.7742 2.00000 100 -7.7741 2.00000 101 -7.7072 2.00000 102 -7.7070 2.00000 103 -7.5628 2.00000 104 -7.5628 2.00000 105 -7.4830 2.00000 106 -7.4830 2.00000 107 -7.3711 2.00000 108 -7.3710 2.00000 109 -7.3051 2.00000 110 -7.3051 2.00000 111 -7.2465 2.00000 112 -7.2464 2.00000 113 -7.0921 2.00000 114 -7.0920 2.00000 115 -6.9844 2.00000 116 -6.9844 2.00000 117 -6.8297 2.00000 118 -6.8296 2.00000 119 -6.6974 2.00000 120 -6.6973 2.00000 121 -6.6358 2.00000 122 -6.6357 2.00000 123 -6.3308 2.00000 124 -6.3307 2.00000 125 -6.1278 2.00000 126 -6.1277 2.00000 127 -5.5525 2.00000 128 -5.5524 2.00000 129 -5.3694 2.00000 130 -5.3694 2.00000 131 -5.3308 2.00000 132 -5.3307 2.00000 133 -5.2652 2.00000 134 -5.2652 2.00000 135 -5.0858 2.00000 136 -5.0857 2.00000 137 -4.7866 2.00000 138 -4.7866 2.00000 139 -4.6690 2.00000 140 -4.6688 2.00000 141 -4.5628 2.00000 142 -4.5627 2.00000 143 -4.3243 2.00000 144 -4.3242 2.00000 145 -4.2453 2.00000 146 -4.2452 2.00000 147 -4.1704 2.00000 148 -4.1702 2.00000 149 -4.0962 2.00000 150 -4.0960 2.00000 151 -3.9132 2.00000 152 -3.9132 2.00000 153 -3.4669 2.00000 154 -3.4668 2.00000 155 -2.6227 2.00000 156 -2.6225 2.00000 157 -2.4341 1.99819 158 -2.4339 1.99816 159 -2.3484 1.51344 160 -2.3480 1.50651 161 -2.3083 0.66187 162 -2.3083 0.66185 163 -0.3214 0.00000 164 -0.3213 0.00000 165 0.2630 0.00000 166 0.2630 0.00000 167 0.7659 0.00000 168 0.7659 0.00000 169 1.2312 0.00000 170 1.2312 0.00000 171 1.5358 0.00000 172 1.5358 0.00000 173 2.2999 0.00000 174 2.2999 0.00000 175 2.3844 0.00000 176 2.3844 0.00000 177 2.8840 0.00000 178 2.8840 0.00000 179 3.0232 0.00000 180 3.0232 0.00000 181 3.1389 0.00000 182 3.1389 0.00000 183 3.3104 0.00000 184 3.3104 0.00000 185 3.5701 0.00000 186 3.5701 0.00000 187 3.6925 0.00000 188 3.6925 0.00000 189 3.7894 0.00000 190 3.7894 0.00000 191 3.9598 0.00000 192 3.9598 0.00000 193 4.1518 0.00000 194 4.1518 0.00000 195 4.2231 0.00000 196 4.2231 0.00000 197 4.3556 0.00000 198 4.3557 0.00000 199 4.4700 0.00000 200 4.4700 0.00000 201 4.5759 0.00000 202 4.5769 0.00000 203 4.7336 0.00000 204 4.7337 0.00000 205 4.8840 0.00000 206 4.8841 0.00000 207 5.0386 0.00000 208 5.0389 0.00000 209 5.1508 0.00000 210 5.1510 0.00000 211 5.2061 0.00000 212 5.2063 0.00000 213 5.3492 0.00000 214 5.3495 0.00000 215 5.4581 0.00000 216 5.4584 0.00000 217 5.5452 0.00000 218 5.5453 0.00000 219 5.6489 0.00000 220 5.6493 0.00000 221 5.7924 0.00000 222 5.7927 0.00000 223 5.8796 0.00000 224 5.8801 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7944 2.00000 2 -27.7910 2.00000 3 -26.4906 2.00000 4 -26.4667 2.00000 5 -26.3159 2.00000 6 -26.2871 2.00000 7 -25.5296 2.00000 8 -25.5296 2.00000 9 -24.9134 2.00000 10 -24.9127 2.00000 11 -24.8565 2.00000 12 -24.8232 2.00000 13 -24.7237 2.00000 14 -24.7231 2.00000 15 -24.3185 2.00000 16 -24.3073 2.00000 17 -23.6461 2.00000 18 -23.6416 2.00000 19 -23.6067 2.00000 20 -23.5692 2.00000 21 -23.5089 2.00000 22 -23.4974 2.00000 23 -22.9541 2.00000 24 -22.9456 2.00000 25 -22.7990 2.00000 26 -22.7927 2.00000 27 -22.2459 2.00000 28 -22.2420 2.00000 29 -22.0184 2.00000 30 -22.0137 2.00000 31 -21.4600 2.00000 32 -21.4201 2.00000 33 -21.2976 2.00000 34 -21.2371 2.00000 35 -20.7480 2.00000 36 -20.7180 2.00000 37 -20.6699 2.00000 38 -20.6614 2.00000 39 -20.5285 2.00000 40 -20.4653 2.00000 41 -14.2787 2.00000 42 -14.2758 2.00000 43 -14.1396 2.00000 44 -14.0771 2.00000 45 -14.0678 2.00000 46 -13.9715 2.00000 47 -13.3496 2.00000 48 -13.3095 2.00000 49 -13.0687 2.00000 50 -12.9481 2.00000 51 -12.8456 2.00000 52 -12.7571 2.00000 53 -12.3804 2.00000 54 -12.0800 2.00000 55 -11.5822 2.00000 56 -11.5787 2.00000 57 -11.4036 2.00000 58 -11.3472 2.00000 59 -11.3105 2.00000 60 -11.1709 2.00000 61 -11.0229 2.00000 62 -11.0042 2.00000 63 -10.8411 2.00000 64 -10.8085 2.00000 65 -10.7839 2.00000 66 -10.7107 2.00000 67 -10.5806 2.00000 68 -10.5331 2.00000 69 -10.4502 2.00000 70 -10.3445 2.00000 71 -10.3314 2.00000 72 -10.2059 2.00000 73 -10.0907 2.00000 74 -10.0518 2.00000 75 -9.9455 2.00000 76 -9.9006 2.00000 77 -9.8953 2.00000 78 -9.8227 2.00000 79 -9.6613 2.00000 80 -9.5405 2.00000 81 -9.4646 2.00000 82 -9.4451 2.00000 83 -9.3084 2.00000 84 -9.2455 2.00000 85 -9.1717 2.00000 86 -9.1414 2.00000 87 -8.9319 2.00000 88 -8.7199 2.00000 89 -8.4288 2.00000 90 -8.3766 2.00000 91 -8.3414 2.00000 92 -8.1806 2.00000 93 -8.0770 2.00000 94 -8.0449 2.00000 95 -7.9969 2.00000 96 -7.9654 2.00000 97 -7.9148 2.00000 98 -7.8960 2.00000 99 -7.8487 2.00000 100 -7.7958 2.00000 101 -7.6987 2.00000 102 -7.6450 2.00000 103 -7.6324 2.00000 104 -7.5731 2.00000 105 -7.4866 2.00000 106 -7.4433 2.00000 107 -7.3611 2.00000 108 -7.3512 2.00000 109 -7.3309 2.00000 110 -7.2870 2.00000 111 -7.2298 2.00000 112 -7.1461 2.00000 113 -7.0498 2.00000 114 -7.0375 2.00000 115 -7.0022 2.00000 116 -6.9660 2.00000 117 -6.9079 2.00000 118 -6.7833 2.00000 119 -6.7354 2.00000 120 -6.7091 2.00000 121 -6.6716 2.00000 122 -6.6691 2.00000 123 -6.3264 2.00000 124 -6.3034 2.00000 125 -6.1484 2.00000 126 -6.1369 2.00000 127 -5.6584 2.00000 128 -5.6316 2.00000 129 -5.3756 2.00000 130 -5.3682 2.00000 131 -5.3437 2.00000 132 -5.2888 2.00000 133 -5.2614 2.00000 134 -5.2577 2.00000 135 -5.0747 2.00000 136 -4.9885 2.00000 137 -4.8774 2.00000 138 -4.8215 2.00000 139 -4.6646 2.00000 140 -4.6586 2.00000 141 -4.5855 2.00000 142 -4.5660 2.00000 143 -4.4173 2.00000 144 -4.3353 2.00000 145 -4.2672 2.00000 146 -4.2493 2.00000 147 -4.2045 2.00000 148 -4.1785 2.00000 149 -4.0820 2.00000 150 -4.0074 2.00000 151 -3.8850 2.00000 152 -3.8606 2.00000 153 -3.4828 2.00000 154 -3.4676 2.00000 155 -2.6473 2.00000 156 -2.6096 2.00000 157 -2.4344 1.99825 158 -2.4174 1.99190 159 -2.3524 1.58160 160 -2.3506 1.55217 161 -2.0035 0.00000 162 -1.9634 0.00000 163 -0.9905 0.00000 164 -0.7847 0.00000 165 0.1191 0.00000 166 0.2581 0.00000 167 0.8979 0.00000 168 1.0948 0.00000 169 1.5882 0.00000 170 1.6459 0.00000 171 1.7398 0.00000 172 1.8287 0.00000 173 2.0148 0.00000 174 2.1293 0.00000 175 2.4662 0.00000 176 2.5136 0.00000 177 2.6034 0.00000 178 2.7703 0.00000 179 2.8415 0.00000 180 2.9168 0.00000 181 3.2582 0.00000 182 3.2619 0.00000 183 3.3632 0.00000 184 3.4323 0.00000 185 3.6097 0.00000 186 3.6423 0.00000 187 3.7102 0.00000 188 3.7739 0.00000 189 3.8300 0.00000 190 3.8345 0.00000 191 3.9055 0.00000 192 3.9793 0.00000 193 4.0352 0.00000 194 4.0860 0.00000 195 4.1857 0.00000 196 4.3252 0.00000 197 4.4119 0.00000 198 4.4792 0.00000 199 4.5056 0.00000 200 4.5298 0.00000 201 4.5758 0.00000 202 4.6725 0.00000 203 4.7573 0.00000 204 4.7647 0.00000 205 4.8255 0.00000 206 4.8759 0.00000 207 4.9358 0.00000 208 5.0042 0.00000 209 5.0965 0.00000 210 5.1135 0.00000 211 5.2108 0.00000 212 5.2295 0.00000 213 5.3709 0.00000 214 5.4376 0.00000 215 5.4687 0.00000 216 5.4924 0.00000 217 5.5391 0.00000 218 5.6478 0.00000 219 5.6610 0.00000 220 5.7586 0.00000 221 5.7718 0.00000 222 5.8531 0.00000 223 5.8703 0.00000 224 5.8718 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.002 -0.001 0.000 0.007 -0.002 9.672 30.909 0.001 0.012 -0.003 0.001 0.025 -0.006 0.000 0.001 6.935 0.001 -0.001 10.362 0.001 -0.001 0.002 0.012 0.001 6.935 0.000 0.001 10.362 0.000 -0.001 -0.003 -0.001 0.000 6.935 -0.001 0.000 10.361 0.000 0.001 10.362 0.001 -0.001 14.569 0.002 -0.002 0.007 0.025 0.001 10.362 0.000 0.002 14.569 0.001 -0.002 -0.006 -0.001 0.000 10.361 -0.002 0.001 14.567 -0.001 -0.001 -0.002 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.008 0.001 0.000 0.009 0.001 0.000 0.000 0.001 -0.000 0.009 0.001 -0.000 0.010 0.001 0.000 0.001 0.000 -0.003 0.009 0.000 -0.003 0.011 -0.000 -0.001 0.000 0.001 -0.002 0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.901 -0.045 0.001 -0.047 0.010 -0.000 0.006 -0.002 0.005 0.008 -0.005 0.000 0.009 -0.045 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.001 -0.000 0.102 0.002 0.003 -0.011 -0.000 -0.000 -0.006 0.001 -0.003 -0.001 -0.009 -0.047 0.002 0.002 0.103 -0.000 -0.000 -0.011 0.000 -0.001 -0.003 -0.002 0.014 -0.011 0.010 -0.001 0.003 -0.000 0.114 -0.000 0.000 -0.013 -0.006 -0.001 0.009 -0.021 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.006 -0.001 -0.006 0.001 0.000 0.001 0.018 0.006 0.003 0.011 0.012 0.008 -0.000 0.001 -0.003 -0.001 -0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.005 0.000 -0.003 -0.002 0.009 0.000 0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 0.000 0.000 -0.001 0.014 -0.021 0.000 -0.002 0.002 0.011 0.005 -0.011 0.044 -0.001 0.009 -0.000 -0.009 -0.011 0.004 0.001 0.001 -0.001 0.012 0.014 0.011 -0.001 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289832 Edisp (eV): -4.95476 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77637.37059 77679.51718-83985.70515 -284.12562 1072.75546 440.94440 Hartree 82558.27474 82819.80982-76757.25648 -147.99349 502.07283 219.41657 E(xc) -1468.35383 -1470.23597 -1470.58092 -0.80812 3.21904 1.04698 Local ************************156471.67583 399.78867 -1426.03148 -597.93359 n-local -844.36292 -844.79355 -848.53459 -0.13390 5.37616 1.06124 augment 207.89109 214.27967 214.29220 2.13199 -9.91280 -4.20082 Kinetic 6072.07089 6161.68468 6165.14480 30.49259 -147.76861 -60.57032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71183 -6.92024 -6.07621 0.05876 0.23792 0.02774 ------------------------------------------------------------------------------------- Total 0.90836 0.33667 -4.30188 -0.58912 -0.05148 -0.20781 in kB 0.78410 0.29062 -3.71339 -0.50853 -0.04443 -0.17938 external pressure = -0.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.166E+01 -.319E+01 0.145E+03 -.132E+01 0.315E+01 -.146E+03 -.356E+00 -.584E-01 0.161E+01 0.604E-03 -.195E-02 0.143E-01 0.167E+01 -.319E+01 0.145E+03 -.132E+01 0.315E+01 -.146E+03 -.356E+00 -.584E-01 0.161E+01 -.464E-03 0.317E-02 0.153E-01 -.227E+01 0.190E+01 -.281E+03 0.174E+01 -.153E+01 0.279E+03 0.565E+00 -.535E+00 0.226E+01 0.213E-03 -.132E-03 0.145E-01 -.227E+01 0.190E+01 -.281E+03 0.174E+01 -.153E+01 0.279E+03 0.565E+00 -.535E+00 0.226E+01 0.204E-03 -.671E-04 0.145E-01 -.385E+00 -.954E+01 -.269E+03 -.314E+00 0.101E+02 0.265E+03 0.602E+00 -.624E+00 0.341E+01 -.105E-03 -.246E-03 0.448E-01 0.317E+01 0.111E+02 0.992E+03 -.405E+01 -.118E+02 -.996E+03 0.818E+00 0.570E+00 0.418E+01 0.252E-02 -.618E-02 0.483E-01 -.385E+00 -.954E+01 -.269E+03 -.314E+00 0.101E+02 0.265E+03 0.602E+00 -.624E+00 0.341E+01 0.132E-03 0.413E-03 0.463E-01 0.316E+01 0.111E+02 0.992E+03 -.405E+01 -.118E+02 -.996E+03 0.818E+00 0.570E+00 0.418E+01 0.536E-02 0.485E-04 0.917E-02 -.144E+03 0.134E+03 -.371E+03 0.173E+03 -.161E+03 0.379E+03 -.283E+02 0.269E+02 -.732E+01 -.581E-03 0.228E-05 0.462E-01 0.220E+03 -.170E+03 0.111E+04 -.253E+03 0.201E+03 -.112E+04 0.331E+02 -.307E+02 0.144E+02 0.655E-02 -.934E-02 0.798E-02 -.144E+03 0.134E+03 -.371E+03 0.173E+03 -.161E+03 0.379E+03 -.283E+02 0.269E+02 -.732E+01 -.526E-03 0.302E-03 0.451E-01 0.220E+03 -.170E+03 0.111E+04 -.253E+03 0.201E+03 -.112E+04 0.331E+02 -.307E+02 0.144E+02 -.228E-01 0.296E-01 0.858E-02 0.330E+01 -.146E+03 -.659E+03 -.346E+01 0.172E+03 0.687E+03 0.165E+00 -.264E+02 -.278E+02 -.375E-03 -.152E-02 0.471E-01 -.906E+01 0.213E+03 0.127E+04 0.106E+02 -.248E+03 -.131E+04 -.151E+01 0.357E+02 0.382E+02 0.198E-02 -.334E-01 -.268E-01 0.330E+01 -.146E+03 -.659E+03 -.346E+01 0.172E+03 0.687E+03 0.165E+00 -.264E+02 -.278E+02 -.280E-03 -.881E-03 0.474E-01 -.905E+01 0.213E+03 0.127E+04 0.106E+02 -.248E+03 -.131E+04 -.151E+01 0.357E+02 0.382E+02 0.349E-03 0.104E-01 -.423E-02 -.613E+02 -.112E+03 0.248E+03 0.716E+02 0.130E+03 -.290E+03 -.103E+02 -.183E+02 0.423E+02 -.161E-03 -.141E-02 0.442E-01 0.665E+02 0.115E+03 0.546E+03 -.749E+02 -.132E+03 -.513E+03 0.842E+01 0.161E+02 -.325E+02 -.766E-02 -.212E-01 0.701E-01 -.613E+02 -.112E+03 0.248E+03 0.716E+02 0.130E+03 -.290E+03 -.103E+02 -.183E+02 0.423E+02 0.468E-03 0.148E-02 0.460E-01 0.665E+02 0.115E+03 0.546E+03 -.749E+02 -.132E+03 -.513E+03 0.842E+01 0.161E+02 -.325E+02 0.270E-02 0.742E-02 0.245E-01 0.204E+03 0.102E+03 -.240E+03 -.242E+03 -.123E+03 0.237E+03 0.377E+02 0.206E+02 0.266E+01 0.457E-03 0.836E-04 0.450E-01 -.270E+03 -.975E+02 0.995E+03 0.309E+03 0.116E+03 -.997E+03 -.394E+02 -.182E+02 0.159E+01 0.309E-01 0.177E-01 0.241E-01 0.204E+03 0.102E+03 -.240E+03 -.242E+03 -.123E+03 0.237E+03 0.377E+02 0.206E+02 0.266E+01 0.791E-03 0.112E-03 0.470E-01 -.270E+03 -.975E+02 0.995E+03 0.309E+03 0.116E+03 -.997E+03 -.394E+02 -.182E+02 0.159E+01 -.374E-02 -.551E-02 0.118E-01 -.151E+02 -.306E+02 0.216E+03 -.192E+01 0.338E+02 -.250E+03 0.171E+02 -.337E+01 0.340E+02 -.804E-03 -.258E-02 0.470E-01 0.285E+02 0.408E+02 0.606E+03 -.212E+02 -.497E+02 -.576E+03 -.734E+01 0.903E+01 -.299E+02 0.501E-02 -.125E-01 0.415E-01 -.151E+02 -.306E+02 0.216E+03 -.192E+01 0.338E+02 -.250E+03 0.171E+02 -.337E+01 0.340E+02 0.879E-03 0.320E-02 0.454E-01 0.285E+02 0.408E+02 0.606E+03 -.212E+02 -.497E+02 -.576E+03 -.734E+01 0.903E+01 -.299E+02 -.977E-02 0.158E-01 0.464E-01 -.381E+02 0.412E+02 0.168E+02 0.758E+02 -.594E+02 -.175E+02 -.378E+02 0.182E+02 0.418E+00 -.923E-03 0.228E-02 0.454E-01 0.368E+02 -.563E+02 0.764E+03 -.610E+02 0.636E+02 -.750E+03 0.242E+02 -.726E+01 -.138E+02 0.487E-02 0.245E-01 0.354E-01 -.381E+02 0.412E+02 0.168E+02 0.758E+02 -.594E+02 -.175E+02 -.378E+02 0.182E+02 0.418E+00 0.243E-03 -.170E-02 0.454E-01 0.368E+02 -.562E+02 0.764E+03 -.610E+02 0.636E+02 -.750E+03 0.242E+02 -.726E+01 -.138E+02 -.577E-02 -.145E-01 0.343E-01 0.560E+02 -.691E+01 0.255E+03 -.822E+02 0.328E+02 -.253E+03 0.261E+02 -.260E+02 -.138E+01 0.104E-02 -.745E-03 0.405E-01 -.505E+02 0.127E+02 0.526E+03 0.516E+02 -.438E+02 -.517E+03 -.128E+01 0.311E+02 -.853E+01 0.808E-02 -.293E-02 0.523E-01 0.560E+02 -.692E+01 0.255E+03 -.822E+02 0.328E+02 -.253E+03 0.261E+02 -.260E+02 -.138E+01 -.270E-04 0.235E-02 0.556E-01 -.505E+02 0.127E+02 0.526E+03 0.516E+02 -.438E+02 -.517E+03 -.128E+01 0.311E+02 -.853E+01 -.130E-02 0.224E-02 0.364E-01 -.123E+01 0.127E+02 -.788E+03 -.561E+01 -.150E+02 0.818E+03 0.667E+01 0.221E+01 -.305E+02 0.131E-02 -.734E-03 0.475E-01 -.279E+02 0.319E+01 -.972E+03 0.153E+02 0.962E+00 0.934E+03 0.126E+02 -.402E+01 0.374E+02 0.729E-02 -.603E-03 0.452E-01 -.123E+01 0.127E+02 -.788E+03 -.561E+01 -.150E+02 0.818E+03 0.667E+01 0.221E+01 -.305E+02 0.134E-02 -.401E-03 0.475E-01 -.279E+02 0.319E+01 -.972E+03 0.153E+02 0.962E+00 0.934E+03 0.126E+02 -.402E+01 0.374E+02 0.729E-02 -.596E-03 0.454E-01 -.870E+01 0.452E+01 -.759E+03 0.296E+02 -.233E+02 0.764E+03 -.210E+02 0.188E+02 -.534E+01 -.104E-02 0.142E-02 0.484E-01 -.729E+01 0.156E+01 -.104E+04 0.439E+02 0.702E+01 0.104E+04 -.366E+02 -.856E+01 -.674E+01 -.486E-02 0.127E-02 0.387E-01 -.870E+01 0.452E+01 -.759E+03 0.296E+02 -.233E+02 0.764E+03 -.210E+02 0.188E+02 -.534E+01 -.982E-03 0.109E-02 0.485E-01 -.729E+01 0.156E+01 -.104E+04 0.439E+02 0.702E+01 0.104E+04 -.366E+02 -.856E+01 -.674E+01 -.485E-02 0.128E-02 0.385E-01 -.732E+00 -.229E+02 -.105E+04 0.141E+01 0.228E+02 0.101E+04 -.715E+00 0.138E+00 0.404E+02 -.264E-02 0.282E-02 0.279E-01 -.890E+01 0.143E+02 -.534E+03 0.109E+02 -.185E+02 0.563E+03 -.196E+01 0.428E+01 -.292E+02 0.521E-03 -.667E-04 0.478E-01 -.732E+00 -.229E+02 -.105E+04 0.141E+01 0.228E+02 0.101E+04 -.715E+00 0.138E+00 0.404E+02 -.263E-02 0.277E-02 0.279E-01 -.890E+01 0.143E+02 -.534E+03 0.109E+02 -.185E+02 0.563E+03 -.196E+01 0.428E+01 -.292E+02 0.596E-03 -.163E-03 0.470E-01 -.378E+00 -.353E+02 -.488E+02 -.121E+01 0.401E+02 0.555E+02 0.154E+01 -.472E+01 -.667E+01 -.966E-04 -.230E-03 0.771E-02 0.193E+01 0.268E+02 0.183E+03 -.214E+00 -.307E+02 -.189E+03 -.185E+01 0.386E+01 0.601E+01 0.893E-03 -.216E-02 0.519E-02 -.378E+00 -.353E+02 -.488E+02 -.121E+01 0.401E+02 0.555E+02 0.154E+01 -.472E+01 -.667E+01 0.233E-04 0.226E-03 0.739E-02 0.193E+01 0.268E+02 0.183E+03 -.214E+00 -.307E+02 -.189E+03 -.185E+01 0.386E+01 0.601E+01 -.438E-02 0.487E-02 0.865E-02 -.536E+02 0.236E+02 0.195E+02 0.601E+02 -.282E+02 -.184E+02 -.651E+01 0.464E+01 -.114E+01 -.149E-03 -.510E-03 0.773E-02 0.391E+02 -.208E+02 0.125E+03 -.443E+02 0.254E+02 -.127E+03 0.517E+01 -.482E+01 0.165E+01 0.981E-03 -.351E-02 0.841E-02 -.536E+02 0.236E+02 0.195E+02 0.601E+02 -.282E+02 -.184E+02 -.651E+01 0.464E+01 -.114E+01 0.181E-03 0.428E-03 0.765E-02 0.391E+02 -.208E+02 0.125E+03 -.443E+02 0.254E+02 -.127E+03 0.517E+01 -.482E+01 0.165E+01 -.796E-03 0.226E-02 0.554E-02 0.494E+02 0.247E+02 0.370E+02 -.562E+02 -.284E+02 -.391E+02 0.685E+01 0.353E+01 0.207E+01 -.187E-03 0.354E-03 0.767E-02 -.333E+02 -.324E+02 0.127E+03 0.393E+02 0.364E+02 -.128E+03 -.598E+01 -.431E+01 0.133E+00 0.127E-02 0.269E-02 0.467E-02 0.494E+02 0.247E+02 0.370E+02 -.562E+02 -.284E+02 -.391E+02 0.685E+01 0.353E+01 0.207E+01 0.135E-04 -.421E-03 0.760E-02 -.333E+02 -.324E+02 0.127E+03 0.393E+02 0.364E+02 -.128E+03 -.598E+01 -.431E+01 0.133E+00 -.245E-02 -.319E-02 0.743E-02 0.235E+02 -.476E+02 -.306E+02 -.254E+02 0.550E+02 0.337E+02 0.203E+01 -.728E+01 -.307E+01 -.365E-04 0.224E-03 0.740E-02 -.107E+02 0.263E+02 0.191E+03 0.116E+02 -.319E+02 -.196E+03 -.639E+00 0.585E+01 0.482E+01 0.202E-02 0.725E-02 0.491E-02 0.235E+02 -.476E+02 -.306E+02 -.254E+02 0.550E+02 0.337E+02 0.203E+01 -.728E+01 -.307E+01 0.110E-03 -.223E-03 0.773E-02 -.107E+02 0.263E+02 0.191E+03 0.116E+02 -.319E+02 -.196E+03 -.639E+00 0.585E+01 0.482E+01 -.878E-03 -.276E-02 0.391E-02 -.394E+02 0.215E+02 -.158E+02 0.454E+02 -.235E+02 0.212E+02 -.594E+01 0.203E+01 -.550E+01 0.109E-04 -.179E-04 0.694E-02 0.305E+01 -.177E+02 0.168E+03 -.610E+01 0.194E+02 -.174E+03 0.306E+01 -.169E+01 0.645E+01 0.368E-02 -.475E-03 0.101E-01 -.394E+02 0.215E+02 -.158E+02 0.454E+02 -.235E+02 0.212E+02 -.594E+01 0.203E+01 -.550E+01 0.112E-03 0.142E-03 0.852E-02 0.306E+01 -.177E+02 0.168E+03 -.610E+01 0.194E+02 -.174E+03 0.306E+01 -.169E+01 0.645E+01 -.511E-03 0.968E-04 0.468E-02 0.697E+01 0.430E+02 0.102E+03 -.740E+01 -.481E+02 -.107E+03 0.355E+00 0.509E+01 0.535E+01 0.213E-03 0.178E-03 0.618E-02 -.284E+02 -.605E+02 0.479E+02 0.311E+02 0.673E+02 -.441E+02 -.257E+01 -.686E+01 -.404E+01 0.595E-03 0.110E-03 0.829E-02 0.697E+01 0.430E+02 0.102E+03 -.740E+01 -.481E+02 -.107E+03 0.355E+00 0.509E+01 0.535E+01 -.212E-03 -.183E-03 0.105E-01 -.284E+02 -.605E+02 0.479E+02 0.311E+02 0.673E+02 -.441E+02 -.257E+01 -.686E+01 -.404E+01 -.145E-03 -.280E-03 0.664E-02 0.255E+02 -.257E+02 -.602E+02 -.280E+02 0.302E+02 0.550E+02 0.261E+01 -.438E+01 0.509E+01 0.516E-04 -.326E-04 0.787E-02 0.301E+02 0.507E+02 -.234E+03 -.336E+02 -.554E+02 0.240E+03 0.342E+01 0.475E+01 -.559E+01 0.127E-02 0.603E-03 0.378E-02 0.255E+02 -.257E+02 -.602E+02 -.280E+02 0.302E+02 0.550E+02 0.261E+01 -.438E+01 0.509E+01 0.560E-04 0.465E-04 0.782E-02 0.301E+02 0.507E+02 -.234E+03 -.336E+02 -.554E+02 0.240E+03 0.342E+01 0.475E+01 -.559E+01 0.126E-02 0.599E-03 0.380E-02 -.382E+02 0.194E+02 -.935E+02 0.435E+02 -.222E+02 0.907E+02 -.522E+01 0.292E+01 0.283E+01 -.428E-04 -.168E-03 0.801E-02 -.725E+02 -.342E+02 -.204E+03 0.792E+02 0.374E+02 0.207E+03 -.670E+01 -.323E+01 -.301E+01 -.582E-03 -.615E-03 0.515E-02 -.382E+02 0.194E+02 -.935E+02 0.435E+02 -.222E+02 0.907E+02 -.522E+01 0.292E+01 0.283E+01 -.276E-04 -.932E-04 0.802E-02 -.725E+02 -.342E+02 -.204E+03 0.792E+02 0.374E+02 0.207E+03 -.670E+01 -.323E+01 -.301E+01 -.579E-03 -.613E-03 0.516E-02 0.350E+02 0.695E+01 -.732E+02 -.402E+02 -.900E+01 0.691E+02 0.510E+01 0.214E+01 0.427E+01 -.170E-05 0.553E-04 0.798E-02 0.719E+02 -.320E+02 -.208E+03 -.785E+02 0.350E+02 0.211E+03 0.676E+01 -.300E+01 -.328E+01 -.216E-03 0.539E-04 0.491E-02 0.350E+02 0.695E+01 -.732E+02 -.402E+02 -.900E+01 0.691E+02 0.510E+01 0.214E+01 0.427E+01 0.853E-05 -.273E-04 0.799E-02 0.719E+02 -.320E+02 -.208E+03 -.785E+02 0.350E+02 0.211E+03 0.676E+01 -.300E+01 -.328E+01 -.215E-03 0.534E-04 0.490E-02 0.915E+01 -.625E+02 -.151E+03 -.103E+02 0.700E+02 0.153E+03 0.108E+01 -.771E+01 -.236E+01 -.626E-05 0.241E-03 0.796E-02 0.152E+02 0.475E+02 -.127E+03 -.170E+02 -.536E+02 0.122E+03 0.195E+01 0.595E+01 0.416E+01 -.125E-03 0.433E-03 0.727E-02 0.915E+01 -.625E+02 -.151E+03 -.103E+02 0.700E+02 0.153E+03 0.108E+01 -.771E+01 -.236E+01 -.163E-06 0.208E-03 0.800E-02 0.152E+02 0.475E+02 -.127E+03 -.170E+02 -.536E+02 0.122E+03 0.195E+01 0.595E+01 0.416E+01 -.122E-03 0.445E-03 0.724E-02 0.685E+02 -.767E+01 -.228E+03 -.752E+02 0.821E+01 0.232E+03 0.659E+01 -.612E+00 -.467E+01 0.429E-03 0.399E-03 0.122E-02 0.382E+02 0.374E+01 -.284E+02 -.445E+02 -.441E+01 0.243E+02 0.647E+01 0.627E+00 0.401E+01 -.814E-04 -.224E-04 0.776E-02 0.685E+02 -.767E+01 -.228E+03 -.752E+02 0.821E+01 0.232E+03 0.659E+01 -.612E+00 -.467E+01 0.432E-03 0.399E-03 0.122E-02 0.382E+02 0.374E+01 -.284E+02 -.445E+02 -.441E+01 0.243E+02 0.647E+01 0.627E+00 0.401E+01 -.545E-04 -.350E-04 0.757E-02 -.670E+02 -.505E+01 -.230E+03 0.737E+02 0.535E+01 0.235E+03 -.651E+01 -.305E+00 -.499E+01 -.819E-03 -.277E-04 0.112E-02 -.350E+02 0.841E+00 -.282E+02 0.408E+02 -.972E+00 0.239E+02 -.601E+01 0.735E-01 0.430E+01 0.119E-03 -.381E-04 0.766E-02 -.670E+02 -.505E+01 -.230E+03 0.737E+02 0.535E+01 0.235E+03 -.651E+01 -.305E+00 -.499E+01 -.820E-03 -.281E-04 0.112E-02 -.350E+02 0.841E+00 -.282E+02 0.408E+02 -.972E+00 0.239E+02 -.601E+01 0.735E-01 0.430E+01 0.117E-03 -.131E-04 0.787E-02 ----------------------------------------------------------------------------------------------- 0.272E+02 -.643E+02 -.753E+02 0.590E-12 -.218E-12 0.593E-11 -.272E+02 0.642E+02 0.733E+02 0.198E-01 0.192E-01 0.204E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00484 -0.00916 15.16674 -0.006686 -0.103257 0.130129 3.60039 4.94114 15.16674 -0.006686 -0.103257 0.130129 6.77075 8.95806 21.09412 0.026020 -0.160905 0.208197 3.16552 4.00777 21.09412 0.026020 -0.160905 0.208197 3.21971 8.14338 18.32238 -0.095321 -0.077790 -0.064405 3.99021 1.78943 12.38714 -0.059443 -0.050084 -0.153238 6.82494 3.19309 18.32238 -0.095321 -0.077790 -0.064405 0.38497 6.73972 12.38714 -0.059443 -0.050084 -0.153238 0.68268 2.19381 18.67285 0.031696 -0.023754 0.124493 6.54648 7.74283 12.11691 -0.089516 0.195988 0.065830 4.28791 7.14411 18.67285 0.031696 -0.023754 0.124493 2.94124 2.79253 12.11691 -0.089516 0.195988 0.065830 3.18446 9.17830 19.42149 0.002801 0.064792 0.158840 4.03471 0.77520 11.34011 0.072935 -0.030270 -0.012323 6.78970 4.22801 19.42149 0.002801 0.064792 0.158840 0.42947 5.72549 11.34011 0.072935 -0.030270 -0.012323 3.53876 8.76203 17.03237 0.044036 0.168203 -0.093721 3.68323 1.13154 13.73815 0.008926 -0.024502 0.381244 7.14400 3.81173 17.03237 0.044036 0.168203 -0.093721 0.07799 6.08183 13.73815 0.008926 -0.024502 0.381244 1.89731 7.46997 18.26358 0.006464 -0.103950 0.158938 5.31426 2.46793 12.55179 0.216528 0.064684 0.009474 5.50254 2.51967 18.26358 0.006464 -0.103950 0.158938 1.70903 7.41822 12.55179 0.216528 0.064684 0.009474 1.54245 0.68938 16.39753 0.050112 -0.097938 -0.028450 5.57178 9.16175 14.19158 -0.021317 0.156827 0.040430 5.14768 5.63967 16.39753 0.050112 -0.097938 -0.028450 1.96654 4.21145 14.19158 -0.021317 0.156827 0.040430 2.42220 4.95328 17.06176 -0.079281 -0.004308 -0.138160 4.91600 4.84777 13.68122 -0.069403 0.064142 0.004746 6.02744 0.00298 17.06176 -0.079281 -0.004308 -0.138160 1.31076 9.79806 13.68122 -0.069403 0.064142 0.004746 0.31141 7.88937 15.81861 -0.128607 -0.120724 -0.065537 6.68490 1.94977 14.84694 -0.241364 0.005465 -0.083995 3.91664 2.93907 15.81861 -0.128607 -0.120724 -0.065537 3.07966 6.90006 14.84694 -0.241364 0.005465 -0.083995 1.08139 0.34231 20.51784 -0.174895 -0.098990 -0.000890 1.06951 7.62625 22.04983 0.013637 0.137786 -0.075487 4.68662 5.29261 20.51784 -0.174895 -0.098990 -0.000890 4.67474 2.67595 22.04983 0.013637 0.137786 -0.075487 1.68706 5.22791 20.58880 -0.057033 0.049046 0.022165 1.80755 2.57791 22.08456 0.004666 0.012965 -0.066312 5.29230 0.27761 20.58880 -0.057033 0.049046 0.022165 5.41279 7.52820 22.08456 0.004666 0.012965 -0.066312 3.18431 5.13638 22.99576 -0.033928 0.044872 0.085568 3.18913 2.76379 19.53925 0.010569 0.079815 0.007134 6.78955 0.18608 22.99576 -0.033928 0.044872 0.085568 6.79437 7.71409 19.53925 0.010569 0.079815 0.007134 1.38048 1.22718 17.19219 -0.082304 0.095870 0.067066 5.82211 8.64864 13.36811 -0.113505 0.005778 0.015640 4.98572 6.17747 17.19219 -0.082304 0.095870 0.067066 2.21688 3.69835 13.36811 -0.113505 0.005778 0.015640 2.33169 0.13135 16.56599 -0.021780 0.015916 -0.091242 4.86532 9.83043 13.94608 0.048320 -0.152179 -0.038559 5.93692 5.08165 16.56599 -0.021780 0.015916 -0.091242 1.26009 4.88013 13.94608 0.048320 -0.152179 -0.038559 1.56314 4.53789 16.81572 0.102060 -0.167359 0.024586 5.73667 5.41749 13.65322 -0.003235 -0.270129 -0.054319 5.16837 9.48819 16.81572 0.102060 -0.167359 0.024586 2.13143 0.46719 13.65322 -0.003235 -0.270129 -0.054319 2.15904 5.82327 17.42251 0.079834 0.138332 0.045897 5.01579 4.08165 13.05573 0.198289 0.187775 0.088817 5.76427 0.87297 17.42251 0.079834 0.138332 0.045897 1.41056 9.03195 13.05573 0.198289 0.187775 0.088817 1.00996 7.63939 16.44692 0.097815 0.076065 -0.139646 6.26526 2.20277 13.97048 -0.015012 -0.052879 0.074391 4.61520 2.68910 16.44692 0.097815 0.076065 -0.139646 2.66002 7.15306 13.97048 -0.015012 -0.052879 0.074391 0.28707 7.19016 15.10058 -0.071929 0.024695 -0.054659 6.97645 2.75696 15.30727 0.118719 -0.080229 -0.204350 3.89230 2.23987 15.10058 -0.071929 0.024695 -0.054659 3.37121 7.70726 15.30727 0.118719 -0.080229 -0.204350 0.72446 0.95207 19.79967 0.084989 0.152260 -0.093138 0.67686 7.05617 22.74570 -0.107271 0.069011 0.018477 4.32970 5.90237 19.79967 0.084989 0.152260 -0.093138 4.28210 2.10588 22.74570 -0.107271 0.069011 0.018477 1.88147 9.79399 20.07056 0.064168 0.088779 0.019107 1.88293 8.01252 22.44194 0.026641 0.003177 -0.003199 5.48670 4.84370 20.07056 0.064168 0.088779 0.019107 5.48816 3.06222 22.44194 0.026641 0.003177 -0.003199 0.93832 4.93119 19.97794 -0.066474 0.088133 0.185222 0.97998 2.92948 22.47108 0.109960 0.032447 -0.028466 4.54355 -0.01911 19.97794 -0.066474 0.088133 0.185222 4.58522 7.87978 22.47108 0.109960 0.032447 -0.028466 1.54555 6.15639 20.86956 -0.080850 -0.137749 -0.204587 1.52412 1.79365 21.53360 0.156499 -0.086846 -0.072632 5.15078 1.20610 20.86956 -0.080850 -0.137749 -0.204587 5.12935 6.74395 21.53360 0.156499 -0.086846 -0.072632 2.39868 5.20879 23.57639 -0.092074 -0.078944 -0.054723 2.35276 2.68572 19.00540 0.184139 -0.039863 -0.038020 6.00391 0.25849 23.57639 -0.092074 -0.078944 -0.054723 5.95799 7.63601 19.00540 0.184139 -0.039863 -0.038020 0.34175 0.21875 23.60631 0.138242 -0.018986 -0.050280 0.39079 7.70856 18.94622 -0.186837 -0.041183 -0.026056 3.94699 5.16904 23.60631 0.138242 -0.018986 -0.050280 3.99602 2.75827 18.94622 -0.186837 -0.041183 -0.026056 ----------------------------------------------------------------------------------- total drift: 0.001922 -0.000486 0.003887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3453533409 eV energy without entropy= -501.2843104733 energy(sigma->0) = -501.31483191 d Force = 0.1012917E+00[ 0.532E-01, 0.149E+00] d Energy = 0.1010577E+00 0.234E-03 d Force =-0.2651287E+01[-0.259E+01,-0.271E+01] d Ewald =-0.2651610E+01 0.323E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.101058 1 .order -0.101292 -0.149363 -0.053221 (g-gl).g = 0.380E+00 g.g = 0.446E+00 gl.gl = 0.484E+00 g(Force) = 0.446E+00 g(Stress)= 0.000E+00 ortho = 0.561E-02 gamma = 0.78536 trial = 0.33175 opt step = 0.51540 (harmonic = 0.51540) maximal distance =0.02292607 next E = -501.360318 (d E = -0.11602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2711235E-02 (-0.7908019E+00) number of electron 320.0000015 magnetization augmentation part 24.2518834 magnetization free energy = -0.496393308538E+03 energy without entropy= -0.496329706961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1062601E+00 (-0.1968226E-01) number of electron 320.0000016 magnetization augmentation part 24.4093898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2227 0.2227 free energy = -0.496499568596E+03 energy without entropy= -0.496478062469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.8719778E-01 (-0.2766533E-02) number of electron 320.0000015 magnetization augmentation part 24.2153759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4992 0.8708 0.1275 free energy = -0.496412370818E+03 energy without entropy= -0.496346494721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6333824E-02 (-0.2611405E-02) number of electron 320.0000016 magnetization augmentation part 24.3600573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 1.3195 0.6419 0.1128 free energy = -0.496418704642E+03 energy without entropy= -0.496380563932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.8944043E-02 (-0.6518265E-02) number of electron 320.0000015 magnetization augmentation part 24.1929210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5852 1.4856 0.6715 0.1162 0.0673 free energy = -0.496427648686E+03 energy without entropy= -0.496372416027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1148523E-01 (-0.8434846E-02) number of electron 320.0000015 magnetization augmentation part 24.1870220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 1.9137 0.6539 0.5273 0.1110 0.0551 free energy = -0.496416163455E+03 energy without entropy= -0.496350618982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8622702E-02 (-0.4160557E-02) number of electron 320.0000015 magnetization augmentation part 24.3103485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.3203 0.8796 0.5197 0.5197 0.1108 0.0551 free energy = -0.496407540753E+03 energy without entropy= -0.496354150935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5015968E-02 (-0.2315131E-03) number of electron 320.0000015 magnetization augmentation part 24.2015575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 2.5156 0.7525 0.7024 0.7024 0.2628 0.1106 0.0551 free energy = -0.496412556721E+03 energy without entropy= -0.496346254683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4730565E-02 (-0.3326114E-03) number of electron 320.0000015 magnetization augmentation part 24.2346162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 2.5480 0.9499 0.9499 0.8905 0.3939 0.3939 0.1107 0.0551 free energy = -0.496407826155E+03 energy without entropy= -0.496342644671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1397836E-02 (-0.1450687E-04) number of electron 320.0000015 magnetization augmentation part 24.2541653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 2.5110 1.4180 1.1784 0.8836 0.6286 0.4226 0.4013 0.1107 0.0551 free energy = -0.496406428319E+03 energy without entropy= -0.496343016258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5096983E-03 (-0.5664416E-05) number of electron 320.0000015 magnetization augmentation part 24.2733353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 2.5175 1.7159 1.1844 0.8030 0.8030 0.5321 0.4123 0.4123 0.1107 0.0551 free energy = -0.496405918621E+03 energy without entropy= -0.496345092725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8072686E-05 (-0.2735376E-05) number of electron 320.0000015 magnetization augmentation part 24.2733353 magnetization free energy = -0.496405926694E+03 energy without entropy= -0.496345305034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2513 2 -41.2513 3 -44.5644 4 -44.5644 5 -99.3933 6 -96.3717 7 -99.3933 8 -96.3714 9 -79.1576 10 -76.2052 11 -79.1576 12 -76.2053 13 -79.2440 14 -76.0115 15 -79.2440 16 -76.0111 17 -78.7617 18 -76.3854 19 -78.7617 20 -76.3856 21 -78.9945 22 -76.4102 23 -78.9944 24 -76.4098 25 -78.1516 26 -76.8081 27 -78.1517 28 -76.8081 29 -78.1741 30 -76.5903 31 -78.1741 32 -76.5901 33 -77.5761 34 -77.4352 35 -77.5760 36 -77.4354 37 -80.2149 38 -81.8534 39 -80.2149 40 -81.8534 41 -80.1390 42 -80.9127 43 -80.1390 44 -80.9127 45 -81.6931 46 -79.6880 47 -81.6931 48 -79.6880 49 -42.1064 50 -39.9300 51 -42.1065 52 -39.9299 53 -41.8262 54 -40.0106 55 -41.8262 56 -40.0107 57 -41.7341 58 -39.7899 59 -41.7341 60 -39.7898 61 -42.0492 62 -39.9244 63 -42.0491 64 -39.9245 65 -41.7236 66 -40.3599 67 -41.7235 68 -40.3601 69 -40.5411 70 -41.4526 71 -40.5409 72 -41.4527 73 -43.1907 74 -45.4065 75 -43.1907 76 -45.4065 77 -42.9030 78 -45.3920 79 -42.9030 80 -45.3920 81 -42.9586 82 -44.8269 83 -42.9586 84 -44.8269 85 -43.9383 86 -43.9310 87 -43.9383 88 -43.9310 89 -45.3445 90 -42.9996 91 -45.3445 92 -42.9996 93 -45.3843 94 -42.7743 95 -45.3843 96 -42.7743 E-fermi : -2.3184 XC(G=0): -4.4161 alpha+bet : -3.1374 Fermi energy: -2.3183660234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7883 2.00000 2 -27.7763 2.00000 3 -26.4864 2.00000 4 -26.4533 2.00000 5 -26.3012 2.00000 6 -26.2733 2.00000 7 -25.5113 2.00000 8 -25.5080 2.00000 9 -24.8844 2.00000 10 -24.8725 2.00000 11 -24.8305 2.00000 12 -24.7679 2.00000 13 -24.6329 2.00000 14 -24.6222 2.00000 15 -24.2509 2.00000 16 -24.2361 2.00000 17 -23.6507 2.00000 18 -23.6478 2.00000 19 -23.6413 2.00000 20 -23.6025 2.00000 21 -23.5153 2.00000 22 -23.4903 2.00000 23 -22.9369 2.00000 24 -22.8691 2.00000 25 -22.8346 2.00000 26 -22.8217 2.00000 27 -22.2411 2.00000 28 -22.2383 2.00000 29 -22.0234 2.00000 30 -22.0213 2.00000 31 -21.4732 2.00000 32 -21.3762 2.00000 33 -21.2508 2.00000 34 -21.1687 2.00000 35 -20.7367 2.00000 36 -20.7017 2.00000 37 -20.6458 2.00000 38 -20.6106 2.00000 39 -20.5289 2.00000 40 -20.4300 2.00000 41 -14.2631 2.00000 42 -14.2502 2.00000 43 -14.0981 2.00000 44 -14.0571 2.00000 45 -14.0436 2.00000 46 -13.8160 2.00000 47 -13.2911 2.00000 48 -13.2801 2.00000 49 -12.9347 2.00000 50 -12.9255 2.00000 51 -12.8422 2.00000 52 -12.6868 2.00000 53 -12.5097 2.00000 54 -12.2312 2.00000 55 -11.7217 2.00000 56 -11.4996 2.00000 57 -11.4043 2.00000 58 -11.2951 2.00000 59 -11.1511 2.00000 60 -11.1488 2.00000 61 -10.9589 2.00000 62 -10.9496 2.00000 63 -10.9260 2.00000 64 -10.9202 2.00000 65 -10.8342 2.00000 66 -10.7921 2.00000 67 -10.6913 2.00000 68 -10.5596 2.00000 69 -10.4122 2.00000 70 -10.2675 2.00000 71 -10.2607 2.00000 72 -10.1144 2.00000 73 -10.0690 2.00000 74 -10.0359 2.00000 75 -10.0173 2.00000 76 -9.9475 2.00000 77 -9.8958 2.00000 78 -9.7116 2.00000 79 -9.6637 2.00000 80 -9.6206 2.00000 81 -9.5579 2.00000 82 -9.4250 2.00000 83 -9.3729 2.00000 84 -9.1055 2.00000 85 -9.0598 2.00000 86 -8.9257 2.00000 87 -8.8038 2.00000 88 -8.7739 2.00000 89 -8.3969 2.00000 90 -8.3785 2.00000 91 -8.3546 2.00000 92 -8.2083 2.00000 93 -8.1213 2.00000 94 -8.0992 2.00000 95 -8.0710 2.00000 96 -7.9701 2.00000 97 -7.9062 2.00000 98 -7.8213 2.00000 99 -7.7935 2.00000 100 -7.7597 2.00000 101 -7.6193 2.00000 102 -7.6008 2.00000 103 -7.5434 2.00000 104 -7.4960 2.00000 105 -7.4705 2.00000 106 -7.4084 2.00000 107 -7.3832 2.00000 108 -7.3689 2.00000 109 -7.3576 2.00000 110 -7.2329 2.00000 111 -7.2221 2.00000 112 -7.1398 2.00000 113 -7.0939 2.00000 114 -7.0731 2.00000 115 -6.9701 2.00000 116 -6.9236 2.00000 117 -6.9190 2.00000 118 -6.8264 2.00000 119 -6.6700 2.00000 120 -6.6505 2.00000 121 -6.6232 2.00000 122 -6.6169 2.00000 123 -6.4509 2.00000 124 -6.3319 2.00000 125 -6.1565 2.00000 126 -6.0039 2.00000 127 -5.5612 2.00000 128 -5.5609 2.00000 129 -5.4064 2.00000 130 -5.4016 2.00000 131 -5.3200 2.00000 132 -5.3172 2.00000 133 -5.2646 2.00000 134 -5.2412 2.00000 135 -5.0924 2.00000 136 -5.0106 2.00000 137 -4.9284 2.00000 138 -4.7344 2.00000 139 -4.7014 2.00000 140 -4.6383 2.00000 141 -4.5923 2.00000 142 -4.4944 2.00000 143 -4.3529 2.00000 144 -4.2925 2.00000 145 -4.2376 2.00000 146 -4.1933 2.00000 147 -4.1834 2.00000 148 -4.1082 2.00000 149 -4.0806 2.00000 150 -4.0800 2.00000 151 -3.9334 2.00000 152 -3.9004 2.00000 153 -3.4455 2.00000 154 -3.4414 2.00000 155 -2.6971 2.00000 156 -2.6652 2.00000 157 -2.6097 2.00000 158 -2.4511 1.99983 159 -2.4115 1.99155 160 -2.3494 1.61987 161 -2.3271 1.19438 162 -1.4087 0.00000 163 -1.2224 0.00000 164 -0.3029 0.00000 165 0.0848 0.00000 166 0.7310 0.00000 167 0.7764 0.00000 168 0.8694 0.00000 169 1.3176 0.00000 170 1.3640 0.00000 171 1.4988 0.00000 172 1.9425 0.00000 173 1.9535 0.00000 174 2.2646 0.00000 175 2.3126 0.00000 176 2.4577 0.00000 177 2.5782 0.00000 178 2.6407 0.00000 179 2.9936 0.00000 180 3.1003 0.00000 181 3.1107 0.00000 182 3.1491 0.00000 183 3.2819 0.00000 184 3.3711 0.00000 185 3.5466 0.00000 186 3.5840 0.00000 187 3.6572 0.00000 188 3.6983 0.00000 189 3.8137 0.00000 190 3.8780 0.00000 191 3.9698 0.00000 192 3.9846 0.00000 193 4.0064 0.00000 194 4.1162 0.00000 195 4.2516 0.00000 196 4.3066 0.00000 197 4.3069 0.00000 198 4.3360 0.00000 199 4.3915 0.00000 200 4.4659 0.00000 201 4.4987 0.00000 202 4.5351 0.00000 203 4.7371 0.00000 204 4.7911 0.00000 205 4.9542 0.00000 206 4.9710 0.00000 207 5.0560 0.00000 208 5.0831 0.00000 209 5.1213 0.00000 210 5.2133 0.00000 211 5.2535 0.00000 212 5.2807 0.00000 213 5.3895 0.00000 214 5.4328 0.00000 215 5.4850 0.00000 216 5.5612 0.00000 217 5.5738 0.00000 218 5.6795 0.00000 219 5.6997 0.00000 220 5.7668 0.00000 221 5.7909 0.00000 222 5.8164 0.00000 223 5.8645 0.00000 224 5.9105 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7834 2.00000 2 -27.7773 2.00000 3 -26.4777 2.00000 4 -26.4611 2.00000 5 -26.2943 2.00000 6 -26.2803 2.00000 7 -25.5116 2.00000 8 -25.5100 2.00000 9 -24.8813 2.00000 10 -24.8753 2.00000 11 -24.7864 2.00000 12 -24.7408 2.00000 13 -24.6862 2.00000 14 -24.6694 2.00000 15 -24.2796 2.00000 16 -24.2780 2.00000 17 -23.6378 2.00000 18 -23.6366 2.00000 19 -23.5961 2.00000 20 -23.5591 2.00000 21 -23.5103 2.00000 22 -23.4840 2.00000 23 -22.9585 2.00000 24 -22.9300 2.00000 25 -22.7973 2.00000 26 -22.7844 2.00000 27 -22.2403 2.00000 28 -22.2390 2.00000 29 -22.0262 2.00000 30 -22.0252 2.00000 31 -21.4385 2.00000 32 -21.3862 2.00000 33 -21.2416 2.00000 34 -21.2049 2.00000 35 -20.7537 2.00000 36 -20.7299 2.00000 37 -20.6161 2.00000 38 -20.6072 2.00000 39 -20.4954 2.00000 40 -20.4441 2.00000 41 -14.2472 2.00000 42 -14.2403 2.00000 43 -14.1545 2.00000 44 -14.0837 2.00000 45 -14.0385 2.00000 46 -14.0058 2.00000 47 -13.2960 2.00000 48 -13.2942 2.00000 49 -13.0113 2.00000 50 -12.9691 2.00000 51 -12.7792 2.00000 52 -12.6623 2.00000 53 -12.3793 2.00000 54 -12.0791 2.00000 55 -11.6500 2.00000 56 -11.5149 2.00000 57 -11.4364 2.00000 58 -11.4262 2.00000 59 -11.0839 2.00000 60 -11.0587 2.00000 61 -10.9998 2.00000 62 -10.9303 2.00000 63 -10.8523 2.00000 64 -10.8134 2.00000 65 -10.7794 2.00000 66 -10.7566 2.00000 67 -10.6829 2.00000 68 -10.5798 2.00000 69 -10.4310 2.00000 70 -10.3274 2.00000 71 -10.2545 2.00000 72 -10.2525 2.00000 73 -10.0637 2.00000 74 -10.0587 2.00000 75 -9.9560 2.00000 76 -9.8980 2.00000 77 -9.8439 2.00000 78 -9.8079 2.00000 79 -9.7024 2.00000 80 -9.6337 2.00000 81 -9.4918 2.00000 82 -9.3457 2.00000 83 -9.2444 2.00000 84 -9.1127 2.00000 85 -9.0781 2.00000 86 -9.0184 2.00000 87 -8.8314 2.00000 88 -8.8156 2.00000 89 -8.4166 2.00000 90 -8.3832 2.00000 91 -8.3144 2.00000 92 -8.2385 2.00000 93 -8.1152 2.00000 94 -8.1090 2.00000 95 -8.0323 2.00000 96 -7.9884 2.00000 97 -7.9506 2.00000 98 -7.9000 2.00000 99 -7.8425 2.00000 100 -7.7584 2.00000 101 -7.7236 2.00000 102 -7.6286 2.00000 103 -7.5171 2.00000 104 -7.4989 2.00000 105 -7.4929 2.00000 106 -7.4634 2.00000 107 -7.3465 2.00000 108 -7.3173 2.00000 109 -7.2871 2.00000 110 -7.2398 2.00000 111 -7.2277 2.00000 112 -7.1867 2.00000 113 -7.0584 2.00000 114 -6.9963 2.00000 115 -6.9539 2.00000 116 -6.9195 2.00000 117 -6.8773 2.00000 118 -6.8331 2.00000 119 -6.6977 2.00000 120 -6.6895 2.00000 121 -6.6559 2.00000 122 -6.6345 2.00000 123 -6.4049 2.00000 124 -6.3539 2.00000 125 -6.1145 2.00000 126 -6.0259 2.00000 127 -5.6631 2.00000 128 -5.6551 2.00000 129 -5.4253 2.00000 130 -5.3902 2.00000 131 -5.2982 2.00000 132 -5.2968 2.00000 133 -5.2682 2.00000 134 -5.2627 2.00000 135 -5.0746 2.00000 136 -5.0264 2.00000 137 -4.8330 2.00000 138 -4.8017 2.00000 139 -4.7087 2.00000 140 -4.6603 2.00000 141 -4.5853 2.00000 142 -4.5470 2.00000 143 -4.3630 2.00000 144 -4.3221 2.00000 145 -4.2509 2.00000 146 -4.2490 2.00000 147 -4.1716 2.00000 148 -4.1560 2.00000 149 -4.0583 2.00000 150 -4.0473 2.00000 151 -3.8630 2.00000 152 -3.8540 2.00000 153 -3.4566 2.00000 154 -3.4503 2.00000 155 -2.6516 2.00000 156 -2.6227 2.00000 157 -2.4328 1.99879 158 -2.4140 1.99317 159 -2.3540 1.68608 160 -2.3424 1.50416 161 -2.3236 1.11757 162 -1.4898 0.00000 163 -1.0255 0.00000 164 -0.4557 0.00000 165 -0.3227 0.00000 166 0.1520 0.00000 167 0.5206 0.00000 168 1.1307 0.00000 169 1.4423 0.00000 170 1.6758 0.00000 171 1.8904 0.00000 172 1.9768 0.00000 173 2.4319 0.00000 174 2.4419 0.00000 175 2.4740 0.00000 176 2.5734 0.00000 177 2.7778 0.00000 178 2.8058 0.00000 179 2.9216 0.00000 180 2.9329 0.00000 181 3.1084 0.00000 182 3.1452 0.00000 183 3.3920 0.00000 184 3.4240 0.00000 185 3.5406 0.00000 186 3.5579 0.00000 187 3.5772 0.00000 188 3.7037 0.00000 189 3.7514 0.00000 190 3.7771 0.00000 191 3.8625 0.00000 192 3.9968 0.00000 193 4.0346 0.00000 194 4.0971 0.00000 195 4.1743 0.00000 196 4.1826 0.00000 197 4.3356 0.00000 198 4.3800 0.00000 199 4.3972 0.00000 200 4.4733 0.00000 201 4.5372 0.00000 202 4.5391 0.00000 203 4.6825 0.00000 204 4.7051 0.00000 205 4.7286 0.00000 206 4.7912 0.00000 207 4.9112 0.00000 208 4.9968 0.00000 209 5.1965 0.00000 210 5.1970 0.00000 211 5.2379 0.00000 212 5.2883 0.00000 213 5.3503 0.00000 214 5.3816 0.00000 215 5.5158 0.00000 216 5.5880 0.00000 217 5.5914 0.00000 218 5.6059 0.00000 219 5.7074 0.00000 220 5.7160 0.00000 221 5.7724 0.00000 222 5.8497 0.00000 223 5.8601 0.00000 224 5.9479 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7823 2.00000 2 -27.7823 2.00000 3 -26.4711 2.00000 4 -26.4711 2.00000 5 -26.2861 2.00000 6 -26.2861 2.00000 7 -25.5098 2.00000 8 -25.5098 2.00000 9 -24.8785 2.00000 10 -24.8785 2.00000 11 -24.7995 2.00000 12 -24.7995 2.00000 13 -24.6271 2.00000 14 -24.6271 2.00000 15 -24.2437 2.00000 16 -24.2437 2.00000 17 -23.6516 2.00000 18 -23.6516 2.00000 19 -23.6273 2.00000 20 -23.6272 2.00000 21 -23.4943 2.00000 22 -23.4943 2.00000 23 -22.9038 2.00000 24 -22.9038 2.00000 25 -22.8282 2.00000 26 -22.8282 2.00000 27 -22.2395 2.00000 28 -22.2394 2.00000 29 -22.0227 2.00000 30 -22.0226 2.00000 31 -21.4247 2.00000 32 -21.4246 2.00000 33 -21.2154 2.00000 34 -21.2153 2.00000 35 -20.7164 2.00000 36 -20.7163 2.00000 37 -20.6255 2.00000 38 -20.6255 2.00000 39 -20.4792 2.00000 40 -20.4790 2.00000 41 -14.2577 2.00000 42 -14.2577 2.00000 43 -14.0595 2.00000 44 -14.0595 2.00000 45 -13.9588 2.00000 46 -13.9588 2.00000 47 -13.2852 2.00000 48 -13.2852 2.00000 49 -12.9653 2.00000 50 -12.9653 2.00000 51 -12.7074 2.00000 52 -12.7074 2.00000 53 -12.3910 2.00000 54 -12.3910 2.00000 55 -11.5969 2.00000 56 -11.5969 2.00000 57 -11.2841 2.00000 58 -11.2841 2.00000 59 -11.2316 2.00000 60 -11.2316 2.00000 61 -10.9708 2.00000 62 -10.9708 2.00000 63 -10.9002 2.00000 64 -10.9002 2.00000 65 -10.8425 2.00000 66 -10.8424 2.00000 67 -10.5707 2.00000 68 -10.5707 2.00000 69 -10.4065 2.00000 70 -10.4065 2.00000 71 -10.1885 2.00000 72 -10.1885 2.00000 73 -10.0896 2.00000 74 -10.0895 2.00000 75 -9.9401 2.00000 76 -9.9400 2.00000 77 -9.7740 2.00000 78 -9.7740 2.00000 79 -9.5459 2.00000 80 -9.5459 2.00000 81 -9.5113 2.00000 82 -9.5113 2.00000 83 -9.2857 2.00000 84 -9.2857 2.00000 85 -9.0690 2.00000 86 -9.0690 2.00000 87 -8.8062 2.00000 88 -8.8062 2.00000 89 -8.3806 2.00000 90 -8.3806 2.00000 91 -8.2439 2.00000 92 -8.2439 2.00000 93 -8.0450 2.00000 94 -8.0450 2.00000 95 -7.9369 2.00000 96 -7.9368 2.00000 97 -7.8462 2.00000 98 -7.8462 2.00000 99 -7.7599 2.00000 100 -7.7598 2.00000 101 -7.6992 2.00000 102 -7.6992 2.00000 103 -7.5501 2.00000 104 -7.5501 2.00000 105 -7.4741 2.00000 106 -7.4741 2.00000 107 -7.3610 2.00000 108 -7.3610 2.00000 109 -7.3003 2.00000 110 -7.3002 2.00000 111 -7.2417 2.00000 112 -7.2417 2.00000 113 -7.0842 2.00000 114 -7.0841 2.00000 115 -6.9682 2.00000 116 -6.9681 2.00000 117 -6.8203 2.00000 118 -6.8203 2.00000 119 -6.6797 2.00000 120 -6.6797 2.00000 121 -6.6251 2.00000 122 -6.6251 2.00000 123 -6.3195 2.00000 124 -6.3194 2.00000 125 -6.1076 2.00000 126 -6.1076 2.00000 127 -5.5598 2.00000 128 -5.5598 2.00000 129 -5.3770 2.00000 130 -5.3770 2.00000 131 -5.3361 2.00000 132 -5.3361 2.00000 133 -5.2669 2.00000 134 -5.2669 2.00000 135 -5.0856 2.00000 136 -5.0856 2.00000 137 -4.7823 2.00000 138 -4.7822 2.00000 139 -4.6611 2.00000 140 -4.6610 2.00000 141 -4.5502 2.00000 142 -4.5501 2.00000 143 -4.3159 2.00000 144 -4.3159 2.00000 145 -4.2390 2.00000 146 -4.2390 2.00000 147 -4.1586 2.00000 148 -4.1586 2.00000 149 -4.0833 2.00000 150 -4.0833 2.00000 151 -3.9039 2.00000 152 -3.9039 2.00000 153 -3.4418 2.00000 154 -3.4417 2.00000 155 -2.6342 2.00000 156 -2.6341 2.00000 157 -2.4294 1.99831 158 -2.4293 1.99829 159 -2.3434 1.52102 160 -2.3434 1.52088 161 -2.3023 0.64967 162 -2.3023 0.64967 163 -0.3212 0.00000 164 -0.3212 0.00000 165 0.2696 0.00000 166 0.2696 0.00000 167 0.7720 0.00000 168 0.7720 0.00000 169 1.2285 0.00000 170 1.2285 0.00000 171 1.5320 0.00000 172 1.5320 0.00000 173 2.3010 0.00000 174 2.3010 0.00000 175 2.3793 0.00000 176 2.3793 0.00000 177 2.8817 0.00000 178 2.8817 0.00000 179 3.0291 0.00000 180 3.0291 0.00000 181 3.1332 0.00000 182 3.1332 0.00000 183 3.3020 0.00000 184 3.3020 0.00000 185 3.5531 0.00000 186 3.5532 0.00000 187 3.6832 0.00000 188 3.6833 0.00000 189 3.7801 0.00000 190 3.7802 0.00000 191 3.9526 0.00000 192 3.9526 0.00000 193 4.1355 0.00000 194 4.1355 0.00000 195 4.2149 0.00000 196 4.2149 0.00000 197 4.3482 0.00000 198 4.3483 0.00000 199 4.4636 0.00000 200 4.4637 0.00000 201 4.5710 0.00000 202 4.5716 0.00000 203 4.7287 0.00000 204 4.7288 0.00000 205 4.8695 0.00000 206 4.8695 0.00000 207 5.0375 0.00000 208 5.0377 0.00000 209 5.1494 0.00000 210 5.1495 0.00000 211 5.2013 0.00000 212 5.2014 0.00000 213 5.3485 0.00000 214 5.3486 0.00000 215 5.4570 0.00000 216 5.4572 0.00000 217 5.5395 0.00000 218 5.5396 0.00000 219 5.6436 0.00000 220 5.6438 0.00000 221 5.7873 0.00000 222 5.7875 0.00000 223 5.8717 0.00000 224 5.8719 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7821 2.00000 2 -27.7786 2.00000 3 -26.4803 2.00000 4 -26.4571 2.00000 5 -26.3020 2.00000 6 -26.2739 2.00000 7 -25.5112 2.00000 8 -25.5107 2.00000 9 -24.8786 2.00000 10 -24.8780 2.00000 11 -24.7797 2.00000 12 -24.7555 2.00000 13 -24.6801 2.00000 14 -24.6648 2.00000 15 -24.2870 2.00000 16 -24.2724 2.00000 17 -23.6414 2.00000 18 -23.6339 2.00000 19 -23.6024 2.00000 20 -23.5613 2.00000 21 -23.4995 2.00000 22 -23.4856 2.00000 23 -22.9483 2.00000 24 -22.9410 2.00000 25 -22.7943 2.00000 26 -22.7872 2.00000 27 -22.2412 2.00000 28 -22.2377 2.00000 29 -22.0283 2.00000 30 -22.0241 2.00000 31 -21.4292 2.00000 32 -21.3908 2.00000 33 -21.2593 2.00000 34 -21.1884 2.00000 35 -20.7482 2.00000 36 -20.7407 2.00000 37 -20.6177 2.00000 38 -20.6078 2.00000 39 -20.4869 2.00000 40 -20.4477 2.00000 41 -14.2601 2.00000 42 -14.2564 2.00000 43 -14.1375 2.00000 44 -14.0657 2.00000 45 -14.0597 2.00000 46 -13.9809 2.00000 47 -13.3158 2.00000 48 -13.2791 2.00000 49 -13.0379 2.00000 50 -12.9246 2.00000 51 -12.7861 2.00000 52 -12.7257 2.00000 53 -12.3490 2.00000 54 -12.0312 2.00000 55 -11.5696 2.00000 56 -11.5662 2.00000 57 -11.3974 2.00000 58 -11.3382 2.00000 59 -11.2994 2.00000 60 -11.1561 2.00000 61 -11.0149 2.00000 62 -10.9921 2.00000 63 -10.8535 2.00000 64 -10.8192 2.00000 65 -10.7758 2.00000 66 -10.6983 2.00000 67 -10.5617 2.00000 68 -10.5235 2.00000 69 -10.4356 2.00000 70 -10.3336 2.00000 71 -10.3144 2.00000 72 -10.1909 2.00000 73 -10.0794 2.00000 74 -10.0394 2.00000 75 -9.9341 2.00000 76 -9.8968 2.00000 77 -9.8922 2.00000 78 -9.8053 2.00000 79 -9.6416 2.00000 80 -9.5019 2.00000 81 -9.4377 2.00000 82 -9.4217 2.00000 83 -9.2950 2.00000 84 -9.2169 2.00000 85 -9.1365 2.00000 86 -9.1089 2.00000 87 -8.9178 2.00000 88 -8.7120 2.00000 89 -8.4300 2.00000 90 -8.3740 2.00000 91 -8.3332 2.00000 92 -8.1716 2.00000 93 -8.0527 2.00000 94 -8.0360 2.00000 95 -7.9891 2.00000 96 -7.9592 2.00000 97 -7.9046 2.00000 98 -7.8853 2.00000 99 -7.8429 2.00000 100 -7.7852 2.00000 101 -7.6906 2.00000 102 -7.6346 2.00000 103 -7.6220 2.00000 104 -7.5658 2.00000 105 -7.4726 2.00000 106 -7.4265 2.00000 107 -7.3557 2.00000 108 -7.3437 2.00000 109 -7.3260 2.00000 110 -7.2817 2.00000 111 -7.2249 2.00000 112 -7.1439 2.00000 113 -7.0440 2.00000 114 -7.0336 2.00000 115 -6.9812 2.00000 116 -6.9528 2.00000 117 -6.8930 2.00000 118 -6.7796 2.00000 119 -6.7083 2.00000 120 -6.7064 2.00000 121 -6.6638 2.00000 122 -6.6438 2.00000 123 -6.3175 2.00000 124 -6.2928 2.00000 125 -6.1279 2.00000 126 -6.1160 2.00000 127 -5.6689 2.00000 128 -5.6416 2.00000 129 -5.3827 2.00000 130 -5.3774 2.00000 131 -5.3487 2.00000 132 -5.2899 2.00000 133 -5.2641 2.00000 134 -5.2637 2.00000 135 -5.0727 2.00000 136 -4.9856 2.00000 137 -4.8739 2.00000 138 -4.8136 2.00000 139 -4.6559 2.00000 140 -4.6526 2.00000 141 -4.5733 2.00000 142 -4.5637 2.00000 143 -4.4111 2.00000 144 -4.3244 2.00000 145 -4.2572 2.00000 146 -4.2387 2.00000 147 -4.1931 2.00000 148 -4.1635 2.00000 149 -4.0717 2.00000 150 -4.0017 2.00000 151 -3.8694 2.00000 152 -3.8518 2.00000 153 -3.4553 2.00000 154 -3.4456 2.00000 155 -2.6579 2.00000 156 -2.6218 2.00000 157 -2.4318 1.99867 158 -2.4121 1.99198 159 -2.3464 1.57203 160 -2.3460 1.56581 161 -1.9965 0.00000 162 -1.9588 0.00000 163 -0.9842 0.00000 164 -0.7829 0.00000 165 0.1219 0.00000 166 0.2607 0.00000 167 0.9062 0.00000 168 1.0975 0.00000 169 1.5871 0.00000 170 1.6468 0.00000 171 1.7393 0.00000 172 1.8284 0.00000 173 2.0155 0.00000 174 2.1317 0.00000 175 2.4640 0.00000 176 2.5106 0.00000 177 2.6000 0.00000 178 2.7689 0.00000 179 2.8349 0.00000 180 2.9108 0.00000 181 3.2410 0.00000 182 3.2552 0.00000 183 3.3605 0.00000 184 3.4260 0.00000 185 3.5943 0.00000 186 3.6268 0.00000 187 3.6992 0.00000 188 3.7610 0.00000 189 3.8159 0.00000 190 3.8160 0.00000 191 3.8923 0.00000 192 3.9658 0.00000 193 4.0221 0.00000 194 4.0737 0.00000 195 4.1770 0.00000 196 4.3216 0.00000 197 4.4080 0.00000 198 4.4684 0.00000 199 4.4934 0.00000 200 4.5279 0.00000 201 4.5726 0.00000 202 4.6608 0.00000 203 4.7566 0.00000 204 4.7590 0.00000 205 4.8248 0.00000 206 4.8778 0.00000 207 4.9338 0.00000 208 5.0006 0.00000 209 5.0928 0.00000 210 5.1169 0.00000 211 5.2081 0.00000 212 5.2281 0.00000 213 5.3680 0.00000 214 5.4334 0.00000 215 5.4641 0.00000 216 5.4923 0.00000 217 5.5368 0.00000 218 5.6476 0.00000 219 5.6619 0.00000 220 5.7579 0.00000 221 5.7686 0.00000 222 5.8505 0.00000 223 5.8681 0.00000 224 5.8707 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.001 0.000 0.007 -0.002 9.672 30.908 0.001 0.012 -0.003 0.002 0.025 -0.007 0.000 0.001 6.934 0.001 -0.001 10.361 0.001 -0.001 0.002 0.012 0.001 6.934 0.000 0.001 10.361 0.000 -0.001 -0.003 -0.001 0.000 6.934 -0.001 0.000 10.360 0.000 0.002 10.361 0.001 -0.001 14.568 0.002 -0.002 0.007 0.025 0.001 10.361 0.000 0.002 14.568 0.001 -0.002 -0.007 -0.001 0.000 10.360 -0.002 0.001 14.566 -0.001 -0.002 -0.002 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.008 0.001 0.000 0.008 0.001 0.000 0.000 0.001 -0.000 0.009 0.001 -0.000 0.010 0.001 0.000 0.001 0.000 -0.003 0.009 0.000 -0.003 0.011 -0.000 -0.001 0.000 0.001 -0.002 0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.899 -0.044 0.001 -0.045 0.011 -0.000 0.006 -0.002 0.006 0.008 -0.004 0.000 0.010 -0.044 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.001 -0.000 0.102 0.002 0.003 -0.011 -0.000 -0.000 -0.006 0.001 -0.003 -0.001 -0.009 -0.045 0.002 0.002 0.103 -0.000 -0.000 -0.011 0.000 -0.001 -0.003 -0.002 0.014 -0.011 0.011 -0.001 0.003 -0.000 0.113 -0.000 0.000 -0.012 -0.006 -0.001 0.009 -0.020 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.006 -0.001 -0.006 0.001 0.000 0.001 0.018 0.006 0.003 0.011 0.012 0.008 -0.000 0.001 -0.003 -0.001 -0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.014 -0.004 0.000 -0.003 -0.002 0.009 0.000 0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 0.000 0.000 -0.001 0.014 -0.020 0.000 -0.002 0.002 0.011 0.005 -0.011 0.044 -0.001 0.010 -0.000 -0.009 -0.011 0.004 0.001 0.001 -0.001 0.012 0.014 0.011 -0.001 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289836 Edisp (eV): -4.95450 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77661.98473 77685.31805-84014.70706 -274.69774 1067.09879 442.81620 Hartree 82574.97790 82830.44169-76781.21843 -145.49421 500.94741 219.98170 E(xc) -1467.95307 -1469.88347 -1470.22401 -0.79851 3.20464 1.04071 Local ************************156524.27679 389.25911 -1420.81272 -599.85306 n-local -843.45774 -844.30297 -848.06792 0.08430 5.29842 1.07393 augment 207.70012 214.17230 214.09785 2.08800 -9.81764 -4.22543 Kinetic 6068.96059 6160.68337 6163.06523 29.59148 -146.42113 -60.67056 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70356 -6.91864 -6.06773 0.05635 0.24738 0.02811 ------------------------------------------------------------------------------------- Total -0.47718 -1.44504 -6.10662 0.08878 -0.25485 0.19161 in kB -0.41190 -1.24736 -5.27125 0.07664 -0.21999 0.16540 external pressure = -2.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.182E+01 -.335E+01 0.145E+03 -.145E+01 0.329E+01 -.146E+03 -.392E+00 -.399E-01 0.154E+01 -.242E-03 -.145E-04 -.698E-02 0.182E+01 -.335E+01 0.145E+03 -.145E+01 0.329E+01 -.146E+03 -.392E+00 -.399E-01 0.154E+01 -.163E-03 -.416E-03 -.691E-02 -.206E+01 0.195E+01 -.281E+03 0.156E+01 -.155E+01 0.279E+03 0.510E+00 -.572E+00 0.223E+01 -.145E-03 -.683E-04 -.433E-02 -.206E+01 0.195E+01 -.281E+03 0.156E+01 -.155E+01 0.279E+03 0.510E+00 -.572E+00 0.223E+01 -.145E-03 -.877E-04 -.433E-02 -.153E+00 -.944E+01 -.269E+03 -.589E+00 0.100E+02 0.265E+03 0.622E+00 -.608E+00 0.349E+01 0.159E-03 0.528E-04 -.217E-01 0.418E+01 0.112E+02 0.993E+03 -.499E+01 -.118E+02 -.998E+03 0.440E+00 0.429E+00 0.402E+01 -.594E-02 -.186E-03 -.112E-01 -.153E+00 -.944E+01 -.269E+03 -.589E+00 0.100E+02 0.265E+03 0.622E+00 -.608E+00 0.349E+01 0.109E-03 -.182E-03 -.218E-01 0.418E+01 0.112E+02 0.993E+03 -.499E+01 -.118E+02 -.998E+03 0.440E+00 0.429E+00 0.402E+01 -.721E-02 0.218E-04 -.118E-01 -.143E+03 0.133E+03 -.372E+03 0.171E+03 -.160E+03 0.379E+03 -.283E+02 0.267E+02 -.729E+01 -.175E-03 0.363E-03 -.219E-01 0.218E+03 -.168E+03 0.111E+04 -.251E+03 0.198E+03 -.112E+04 0.330E+02 -.303E+02 0.143E+02 0.670E-03 -.360E-02 -.451E-02 -.143E+03 0.133E+03 -.372E+03 0.171E+03 -.160E+03 0.379E+03 -.283E+02 0.267E+02 -.729E+01 -.201E-03 0.433E-03 -.217E-01 0.218E+03 -.168E+03 0.111E+04 -.251E+03 0.198E+03 -.112E+04 0.330E+02 -.303E+02 0.143E+02 0.596E-03 -.345E-02 -.445E-02 0.364E+01 -.145E+03 -.659E+03 -.367E+01 0.171E+03 0.687E+03 0.105E-01 -.262E+02 -.277E+02 0.301E-03 -.218E-03 -.210E-01 -.842E+01 0.211E+03 0.127E+04 0.981E+01 -.247E+03 -.131E+04 -.132E+01 0.356E+02 0.379E+02 -.893E-03 0.297E-02 0.449E-02 0.364E+01 -.145E+03 -.659E+03 -.367E+01 0.171E+03 0.687E+03 0.105E-01 -.262E+02 -.277E+02 0.289E-03 -.380E-03 -.210E-01 -.842E+01 0.211E+03 0.127E+04 0.981E+01 -.247E+03 -.131E+04 -.132E+01 0.356E+02 0.379E+02 -.154E-02 0.344E-02 0.570E-02 -.610E+02 -.111E+03 0.247E+03 0.712E+02 0.130E+03 -.290E+03 -.102E+02 -.182E+02 0.423E+02 -.920E-04 0.114E-03 -.221E-01 0.666E+02 0.115E+03 0.546E+03 -.751E+02 -.131E+03 -.514E+03 0.855E+01 0.161E+02 -.322E+02 -.978E-04 0.120E-02 -.178E-01 -.610E+02 -.111E+03 0.247E+03 0.712E+02 0.130E+03 -.290E+03 -.102E+02 -.182E+02 0.423E+02 -.178E-03 -.493E-03 -.222E-01 0.666E+02 0.115E+03 0.546E+03 -.751E+02 -.131E+03 -.514E+03 0.855E+01 0.161E+02 -.322E+02 -.426E-03 0.111E-02 -.187E-01 0.203E+03 0.102E+03 -.240E+03 -.241E+03 -.123E+03 0.238E+03 0.377E+02 0.206E+02 0.265E+01 0.664E-03 0.281E-03 -.220E-01 -.270E+03 -.973E+02 0.996E+03 0.310E+03 0.116E+03 -.997E+03 -.397E+02 -.183E+02 0.152E+01 -.352E-02 -.175E-02 -.768E-02 0.203E+03 0.102E+03 -.240E+03 -.241E+03 -.123E+03 0.238E+03 0.377E+02 0.206E+02 0.265E+01 0.572E-03 0.152E-03 -.223E-01 -.270E+03 -.973E+02 0.996E+03 0.310E+03 0.116E+03 -.997E+03 -.397E+02 -.183E+02 0.152E+01 -.487E-02 -.133E-02 -.800E-02 -.148E+02 -.303E+02 0.217E+03 -.233E+01 0.334E+02 -.251E+03 0.173E+02 -.317E+01 0.339E+02 -.781E-03 0.642E-03 -.225E-01 0.285E+02 0.407E+02 0.606E+03 -.213E+02 -.496E+02 -.576E+03 -.725E+01 0.909E+01 -.298E+02 -.721E-03 0.587E-04 -.201E-01 -.148E+02 -.303E+02 0.217E+03 -.233E+01 0.334E+02 -.251E+03 0.173E+02 -.317E+01 0.339E+02 -.104E-02 0.755E-04 -.221E-01 0.285E+02 0.407E+02 0.606E+03 -.213E+02 -.496E+02 -.576E+03 -.725E+01 0.909E+01 -.298E+02 -.532E-04 -.197E-02 -.200E-01 -.378E+02 0.411E+02 0.162E+02 0.754E+02 -.595E+02 -.162E+02 -.378E+02 0.184E+02 -.101E+00 0.127E-02 -.178E-03 -.225E-01 0.369E+02 -.564E+02 0.764E+03 -.607E+02 0.636E+02 -.750E+03 0.239E+02 -.709E+01 -.141E+02 0.108E-02 -.203E-02 -.149E-01 -.378E+02 0.411E+02 0.162E+02 0.754E+02 -.595E+02 -.162E+02 -.378E+02 0.184E+02 -.101E+00 0.110E-02 0.379E-03 -.227E-01 0.369E+02 -.564E+02 0.764E+03 -.607E+02 0.636E+02 -.750E+03 0.239E+02 -.709E+01 -.141E+02 0.134E-02 0.475E-03 -.147E-01 0.567E+02 -.673E+01 0.254E+03 -.836E+02 0.322E+02 -.253E+03 0.267E+02 -.256E+02 -.167E+01 -.702E-03 -.564E-03 -.210E-01 -.500E+02 0.135E+02 0.524E+03 0.500E+02 -.448E+02 -.516E+03 -.230E+00 0.311E+02 -.894E+01 -.158E-02 0.638E-03 -.186E-01 0.567E+02 -.673E+01 0.254E+03 -.836E+02 0.322E+02 -.253E+03 0.267E+02 -.256E+02 -.167E+01 -.497E-03 -.152E-02 -.219E-01 -.500E+02 0.135E+02 0.524E+03 0.500E+02 -.448E+02 -.516E+03 -.230E+00 0.311E+02 -.894E+01 -.829E-03 0.578E-03 -.175E-01 -.791E+00 0.132E+02 -.787E+03 -.590E+01 -.156E+02 0.817E+03 0.668E+01 0.235E+01 -.301E+02 -.117E-03 0.623E-03 -.170E-01 -.282E+02 0.321E+01 -.972E+03 0.158E+02 0.101E+01 0.934E+03 0.125E+02 -.405E+01 0.375E+02 -.253E-02 0.680E-03 -.101E-01 -.791E+00 0.132E+02 -.787E+03 -.590E+01 -.156E+02 0.817E+03 0.668E+01 0.235E+01 -.301E+02 -.131E-03 0.560E-03 -.169E-01 -.282E+02 0.321E+01 -.972E+03 0.158E+02 0.101E+01 0.934E+03 0.125E+02 -.405E+01 0.375E+02 -.253E-02 0.664E-03 -.102E-01 -.916E+01 0.463E+01 -.760E+03 0.297E+02 -.237E+02 0.766E+03 -.206E+02 0.191E+02 -.580E+01 -.105E-02 -.587E-03 -.167E-01 -.776E+01 0.194E+01 -.104E+04 0.445E+02 0.629E+01 0.104E+04 -.367E+02 -.829E+01 -.693E+01 0.172E-02 -.921E-03 -.600E-02 -.916E+01 0.463E+01 -.760E+03 0.297E+02 -.237E+02 0.766E+03 -.206E+02 0.191E+02 -.580E+01 -.106E-02 -.521E-03 -.167E-01 -.776E+01 0.194E+01 -.104E+04 0.445E+02 0.629E+01 0.104E+04 -.367E+02 -.829E+01 -.693E+01 0.172E-02 -.910E-03 -.596E-02 -.405E+00 -.232E+02 -.105E+04 0.955E+00 0.233E+02 0.101E+04 -.661E+00 -.858E-01 0.404E+02 0.128E-02 -.965E-03 -.338E-03 -.925E+01 0.140E+02 -.533E+03 0.115E+02 -.183E+02 0.562E+03 -.208E+01 0.444E+01 -.291E+02 -.519E-03 -.949E-03 -.213E-01 -.405E+00 -.232E+02 -.105E+04 0.955E+00 0.233E+02 0.101E+04 -.661E+00 -.858E-01 0.404E+02 0.129E-02 -.941E-03 -.352E-03 -.925E+01 0.140E+02 -.533E+03 0.115E+02 -.183E+02 0.562E+03 -.208E+01 0.444E+01 -.291E+02 -.535E-03 -.858E-03 -.212E-01 -.622E+00 -.355E+02 -.486E+02 -.923E+00 0.403E+02 0.553E+02 0.149E+01 -.472E+01 -.665E+01 -.444E-04 0.149E-04 -.394E-02 0.210E+01 0.266E+02 0.183E+03 -.399E+00 -.304E+02 -.189E+03 -.184E+01 0.384E+01 0.597E+01 0.659E-03 -.600E-03 -.320E-02 -.622E+00 -.355E+02 -.486E+02 -.923E+00 0.403E+02 0.553E+02 0.149E+01 -.472E+01 -.665E+01 -.646E-04 -.144E-04 -.388E-02 0.210E+01 0.266E+02 0.183E+03 -.399E+00 -.304E+02 -.189E+03 -.184E+01 0.384E+01 0.597E+01 0.759E-03 -.935E-03 -.320E-02 -.538E+02 0.234E+02 0.199E+02 0.602E+02 -.279E+02 -.188E+02 -.650E+01 0.459E+01 -.111E+01 0.227E-04 0.109E-03 -.386E-02 0.387E+02 -.207E+02 0.125E+03 -.437E+02 0.253E+02 -.127E+03 0.511E+01 -.480E+01 0.164E+01 -.298E-03 0.438E-03 -.318E-02 -.538E+02 0.234E+02 0.199E+02 0.602E+02 -.279E+02 -.188E+02 -.650E+01 0.459E+01 -.111E+01 -.226E-04 -.121E-04 -.381E-02 0.387E+02 -.207E+02 0.125E+03 -.437E+02 0.253E+02 -.127E+03 0.511E+01 -.480E+01 0.164E+01 -.179E-03 0.665E-04 -.310E-02 0.493E+02 0.246E+02 0.377E+02 -.559E+02 -.282E+02 -.397E+02 0.678E+01 0.349E+01 0.210E+01 0.667E-04 -.631E-04 -.391E-02 -.326E+02 -.320E+02 0.128E+03 0.384E+02 0.360E+02 -.128E+03 -.589E+01 -.425E+01 0.167E+00 0.791E-03 0.402E-03 -.262E-02 0.493E+02 0.246E+02 0.377E+02 -.559E+02 -.282E+02 -.397E+02 0.678E+01 0.349E+01 0.210E+01 0.393E-04 0.502E-04 -.395E-02 -.326E+02 -.320E+02 0.128E+03 0.384E+02 0.360E+02 -.128E+03 -.589E+01 -.425E+01 0.167E+00 0.953E-03 0.666E-03 -.265E-02 0.238E+02 -.479E+02 -.298E+02 -.258E+02 0.553E+02 0.328E+02 0.207E+01 -.728E+01 -.301E+01 0.948E-04 -.345E-04 -.393E-02 -.105E+02 0.255E+02 0.191E+03 0.113E+02 -.309E+02 -.196E+03 -.621E+00 0.575E+01 0.479E+01 -.258E-03 -.104E-02 -.215E-02 0.238E+02 -.479E+02 -.298E+02 -.258E+02 0.553E+02 0.328E+02 0.207E+01 -.728E+01 -.301E+01 0.729E-04 0.123E-04 -.399E-02 -.105E+02 0.255E+02 0.191E+03 0.113E+02 -.309E+02 -.196E+03 -.621E+00 0.575E+01 0.479E+01 -.219E-03 -.444E-03 -.207E-02 -.405E+02 0.215E+02 -.153E+02 0.467E+02 -.235E+02 0.208E+02 -.607E+01 0.204E+01 -.548E+01 -.176E-03 0.252E-04 -.395E-02 0.186E+01 -.172E+02 0.168E+03 -.478E+01 0.188E+02 -.174E+03 0.295E+01 -.164E+01 0.644E+01 -.568E-03 -.131E-04 -.312E-02 -.405E+02 0.215E+02 -.153E+02 0.467E+02 -.235E+02 0.208E+02 -.607E+01 0.204E+01 -.548E+01 -.207E-03 -.495E-04 -.409E-02 0.186E+01 -.172E+02 0.168E+03 -.478E+01 0.188E+02 -.174E+03 0.295E+01 -.164E+01 0.644E+01 -.370E-03 0.409E-04 -.291E-02 0.648E+01 0.421E+02 0.102E+03 -.688E+01 -.471E+02 -.107E+03 0.301E+00 0.498E+01 0.531E+01 -.203E-03 -.194E-03 -.388E-02 -.296E+02 -.611E+02 0.483E+02 0.325E+02 0.682E+02 -.444E+02 -.272E+01 -.699E+01 -.404E+01 -.571E-04 -.112E-03 -.356E-02 0.648E+01 0.421E+02 0.102E+03 -.688E+01 -.471E+02 -.107E+03 0.301E+00 0.498E+01 0.531E+01 -.170E-03 -.335E-03 -.411E-02 -.296E+02 -.611E+02 0.483E+02 0.325E+02 0.682E+02 -.444E+02 -.272E+01 -.699E+01 -.404E+01 0.240E-04 0.427E-04 -.344E-02 0.248E+02 -.248E+02 -.606E+02 -.272E+02 0.292E+02 0.557E+02 0.249E+01 -.428E+01 0.497E+01 -.357E-04 0.297E-03 -.360E-02 0.301E+02 0.505E+02 -.234E+03 -.336E+02 -.552E+02 0.240E+03 0.344E+01 0.474E+01 -.563E+01 -.535E-03 -.185E-03 0.319E-03 0.248E+02 -.248E+02 -.606E+02 -.272E+02 0.292E+02 0.557E+02 0.249E+01 -.428E+01 0.497E+01 -.378E-04 0.286E-03 -.358E-02 0.301E+02 0.505E+02 -.234E+03 -.336E+02 -.552E+02 0.240E+03 0.344E+01 0.474E+01 -.563E+01 -.536E-03 -.185E-03 0.316E-03 -.370E+02 0.185E+02 -.937E+02 0.419E+02 -.211E+02 0.911E+02 -.503E+01 0.279E+01 0.274E+01 0.313E-03 -.103E-03 -.340E-02 -.724E+02 -.338E+02 -.204E+03 0.790E+02 0.369E+02 0.207E+03 -.666E+01 -.318E+01 -.300E+01 0.322E-03 0.337E-03 -.407E-03 -.370E+02 0.185E+02 -.937E+02 0.419E+02 -.211E+02 0.911E+02 -.503E+01 0.279E+01 0.274E+01 0.310E-03 -.120E-03 -.339E-02 -.724E+02 -.338E+02 -.204E+03 0.790E+02 0.369E+02 0.207E+03 -.666E+01 -.318E+01 -.300E+01 0.322E-03 0.334E-03 -.410E-03 0.343E+02 0.654E+01 -.728E+02 -.394E+02 -.855E+01 0.688E+02 0.506E+01 0.211E+01 0.428E+01 -.123E-03 -.110E-03 -.327E-02 0.721E+02 -.320E+02 -.207E+03 -.789E+02 0.351E+02 0.211E+03 0.681E+01 -.301E+01 -.327E+01 0.186E-03 -.827E-04 -.297E-03 0.343E+02 0.654E+01 -.728E+02 -.394E+02 -.855E+01 0.688E+02 0.506E+01 0.211E+01 0.428E+01 -.125E-03 -.928E-04 -.328E-02 0.721E+02 -.320E+02 -.207E+03 -.789E+02 0.351E+02 0.211E+03 0.681E+01 -.301E+01 -.327E+01 0.186E-03 -.803E-04 -.294E-03 0.868E+01 -.627E+02 -.150E+03 -.981E+01 0.702E+02 0.152E+03 0.104E+01 -.771E+01 -.228E+01 0.203E-04 -.159E-03 -.275E-02 0.152E+02 0.470E+02 -.126E+03 -.170E+02 -.529E+02 0.122E+03 0.195E+01 0.587E+01 0.416E+01 0.145E-03 0.206E-03 -.164E-02 0.868E+01 -.627E+02 -.150E+03 -.981E+01 0.702E+02 0.152E+03 0.104E+01 -.771E+01 -.228E+01 0.191E-04 -.155E-03 -.276E-02 0.152E+02 0.470E+02 -.126E+03 -.170E+02 -.529E+02 0.122E+03 0.195E+01 0.587E+01 0.416E+01 0.145E-03 0.205E-03 -.163E-02 0.684E+02 -.736E+01 -.228E+03 -.750E+02 0.786E+01 0.232E+03 0.655E+01 -.577E+00 -.464E+01 -.274E-03 -.197E-03 0.169E-02 0.383E+02 0.354E+01 -.280E+02 -.446E+02 -.420E+01 0.239E+02 0.650E+01 0.612E+00 0.402E+01 -.164E-03 -.939E-04 -.380E-02 0.684E+02 -.736E+01 -.228E+03 -.750E+02 0.786E+01 0.232E+03 0.655E+01 -.577E+00 -.464E+01 -.275E-03 -.195E-03 0.169E-02 0.383E+02 0.354E+01 -.280E+02 -.446E+02 -.420E+01 0.239E+02 0.650E+01 0.612E+00 0.402E+01 -.170E-03 -.752E-04 -.377E-02 -.670E+02 -.490E+01 -.230E+03 0.737E+02 0.518E+01 0.235E+03 -.651E+01 -.289E+00 -.499E+01 0.505E-03 0.650E-05 0.171E-02 -.346E+02 0.532E+00 -.281E+02 0.402E+02 -.637E+00 0.239E+02 -.596E+01 0.491E-01 0.425E+01 0.101E-03 -.534E-04 -.383E-02 -.670E+02 -.490E+01 -.230E+03 0.737E+02 0.518E+01 0.235E+03 -.651E+01 -.289E+00 -.499E+01 0.504E-03 0.388E-05 0.171E-02 -.346E+02 0.532E+00 -.281E+02 0.402E+02 -.637E+00 0.239E+02 -.596E+01 0.491E-01 0.425E+01 0.102E-03 -.734E-04 -.386E-02 ----------------------------------------------------------------------------------------------- 0.256E+02 -.667E+02 -.689E+02 0.504E-12 -.595E-12 0.988E-11 -.256E+02 0.667E+02 0.698E+02 -.248E-01 -.118E-01 -.816E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00484 -0.01067 15.16893 -0.020402 -0.101118 0.081006 3.60040 4.93962 15.16893 -0.020402 -0.101118 0.081006 6.77242 8.95910 21.09374 0.002395 -0.168892 0.165170 3.16718 4.00881 21.09374 0.002395 -0.168892 0.165170 3.21960 8.14392 18.32855 -0.118944 -0.063352 -0.071164 3.99490 1.79289 12.39105 -0.370232 -0.197360 -0.269317 6.82484 3.19362 18.32855 -0.118944 -0.063352 -0.071164 0.38966 6.74319 12.39105 -0.370232 -0.197360 -0.269317 0.68412 2.19462 18.68098 -0.019933 0.012273 0.089640 6.54369 7.74639 12.12178 0.093650 0.045143 0.079723 4.28935 7.14492 18.68098 -0.019933 0.012273 0.089640 2.93845 2.79610 12.12178 0.093650 0.045143 0.079723 3.18529 9.18150 19.42874 -0.024950 0.004725 0.094065 4.03529 0.77344 11.34212 0.067655 0.147057 0.146463 6.79052 4.23121 19.42874 -0.024950 0.004725 0.094065 0.43005 5.72374 11.34212 0.067655 0.147057 0.146463 3.53843 8.76245 17.03774 0.036458 0.140273 -0.039656 3.68208 1.13089 13.74398 0.066718 0.051312 0.272820 7.14367 3.81215 17.03774 0.036458 0.140273 -0.039656 0.07684 6.08119 13.74398 0.066718 0.051312 0.272820 1.89621 7.46997 18.27175 0.087029 -0.075616 0.155062 5.31580 2.46872 12.55637 0.294467 0.101911 0.004836 5.50144 2.51967 18.27175 0.087029 -0.075616 0.155062 1.71057 7.41901 12.55637 0.294467 0.101911 0.004836 1.53837 0.68819 16.39678 0.126955 -0.110891 0.037094 5.56863 9.16005 14.19028 -0.036803 0.195118 0.037694 5.14360 5.63848 16.39678 0.126955 -0.110891 0.037094 1.96340 4.20976 14.19028 -0.036803 0.195118 0.037694 2.42601 4.95186 17.06593 -0.204065 -0.028583 -0.175124 4.91911 4.84617 13.68262 0.024760 0.042345 -0.077660 6.03125 0.00156 17.06593 -0.204065 -0.028583 -0.175124 1.31388 9.79647 13.68262 0.024760 0.042345 -0.077660 0.30581 7.88692 15.82082 -0.200446 -0.160188 -0.208632 6.67617 1.95166 14.85000 -0.322469 -0.199893 -0.244944 3.91104 2.93662 15.82082 -0.200446 -0.160188 -0.208632 3.07093 6.90195 14.85000 -0.322469 -0.199893 -0.244944 1.07823 0.34212 20.51934 -0.026328 -0.063995 -0.257299 1.06835 7.62808 22.04963 0.106676 0.183419 -0.035430 4.68346 5.29242 20.51934 -0.026328 -0.063995 -0.257299 4.67359 2.67778 22.04963 0.106676 0.183419 -0.035430 1.68108 5.22501 20.59132 -0.038184 0.090216 0.039966 1.81024 2.57580 22.08686 0.023404 -0.070059 -0.140398 5.28632 0.27472 20.59132 -0.038184 0.090216 0.039966 5.41547 7.52609 22.08686 0.023404 -0.070059 -0.140398 3.18494 5.13815 22.99693 -0.107075 0.050022 0.132854 3.18832 2.76028 19.53580 0.113870 0.108288 0.033292 6.79017 0.18785 22.99693 -0.107075 0.050022 0.132854 6.79356 7.71058 19.53580 0.113870 0.108288 0.033292 1.38098 1.22754 17.19221 -0.082120 0.076669 0.031857 5.81961 8.64624 13.36615 -0.111106 0.018647 0.037423 4.98622 6.17784 17.19221 -0.082120 0.076669 0.031857 2.21438 3.69594 13.36615 -0.111106 0.018647 0.037423 2.33207 0.13299 16.56304 -0.081854 0.053178 -0.108024 4.86351 9.83217 13.94392 0.080011 -0.191876 -0.019335 5.93731 5.08329 16.56304 -0.081854 0.053178 -0.108024 1.25827 4.88187 13.94392 0.080011 -0.191876 -0.019335 1.56579 4.53700 16.81249 0.199943 -0.130064 0.063111 5.74200 5.41870 13.64979 -0.102450 -0.334922 -0.031559 5.17103 9.48729 16.81249 0.199943 -0.130064 0.063111 2.13677 0.46841 13.64979 -0.102450 -0.334922 -0.031559 2.15845 5.82382 17.41962 0.091285 0.125173 0.048115 5.01755 4.08060 13.05100 0.178584 0.289419 0.188427 5.76369 0.87352 17.41962 0.091285 0.125173 0.048115 1.41232 9.03089 13.05100 0.178584 0.289419 0.188427 1.01058 7.63924 16.43910 0.187424 0.055688 -0.059318 6.26676 2.20050 13.96496 0.004225 -0.060113 0.154846 4.61582 2.68895 16.43910 0.187424 0.055688 -0.059318 2.66152 7.15080 13.96496 0.004225 -0.060113 0.154846 0.28818 7.19081 15.09523 -0.091424 0.078021 0.009949 6.97894 2.75522 15.29925 0.192548 0.108975 -0.107633 3.89341 2.24052 15.09523 -0.091424 0.078021 0.009949 3.37370 7.70552 15.29925 0.192548 0.108975 -0.107633 0.72607 0.95738 19.79496 0.123311 0.043223 0.055586 0.67527 7.06140 22.74706 -0.127238 0.044183 0.025514 4.33130 5.90768 19.79496 0.123311 0.043223 0.055586 4.28050 2.11110 22.74706 -0.127238 0.044183 0.025514 1.88628 9.79387 20.06679 -0.106218 0.167473 0.137530 1.88463 8.01134 22.44342 -0.042314 -0.019926 -0.051098 5.49151 4.84358 20.06679 -0.106218 0.167473 0.137530 5.48986 3.06104 22.44342 -0.042314 -0.019926 -0.051098 0.93470 4.93060 19.97518 -0.056675 0.087667 0.209419 0.98211 2.92723 22.46861 0.059587 0.065367 0.001827 4.53993 -0.01970 19.97518 -0.056675 0.087667 0.209419 4.58735 7.87752 22.46861 0.059587 0.065367 0.001827 1.54482 6.15765 20.86361 -0.074189 -0.182925 -0.213583 1.52434 1.79368 21.52996 0.188284 -0.044622 -0.031972 5.15005 1.20735 20.86361 -0.074189 -0.182925 -0.213583 5.12958 6.74397 21.52996 0.188284 -0.044622 -0.031972 2.39791 5.20677 23.57916 -0.024019 -0.084422 -0.103052 2.35269 2.68465 19.00306 0.152524 -0.039124 -0.061637 6.00314 0.25648 23.57916 -0.024019 -0.084422 -0.103052 5.95793 7.63494 19.00306 0.152524 -0.039124 -0.061637 0.34225 0.21845 23.60760 0.139812 -0.017151 -0.047976 0.39231 7.70827 18.94229 -0.252140 -0.040694 0.021517 3.94748 5.16874 23.60760 0.139812 -0.017151 -0.047976 3.99755 2.75798 18.94229 -0.252140 -0.040694 0.021517 ----------------------------------------------------------------------------------- total drift: -0.001385 0.000048 0.007387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3604312623 eV energy without entropy= -501.2998096023 energy(sigma->0) = -501.33012043 d Force = 0.1514656E-01[ 0.832E-03, 0.295E-01] d Energy = 0.1507792E-01 0.686E-04 d Force =-0.1413175E+01[-0.139E+01,-0.143E+01] d Ewald =-0.1413220E+01 0.456E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3783106E-01 (-0.1390934E+01) number of electron 320.0000016 magnetization augmentation part 24.2886949 magnetization free energy = -0.496443749684E+03 energy without entropy= -0.496388037824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1568403E+00 (-0.3728179E-01) number of electron 320.0000015 magnetization augmentation part 24.1069612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2854 0.2854 free energy = -0.496600589954E+03 energy without entropy= -0.496546028615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.8239620E-01 (-0.3912686E-01) number of electron 320.0000016 magnetization augmentation part 24.3931485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5418 0.9581 0.1255 free energy = -0.496518193755E+03 energy without entropy= -0.496496560545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4963233E-01 (-0.1903825E-02) number of electron 320.0000016 magnetization augmentation part 24.2373087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5814 1.1195 0.5026 0.1221 free energy = -0.496468561424E+03 energy without entropy= -0.496404438541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1404492E-02 (-0.3096200E-02) number of electron 320.0000016 magnetization augmentation part 24.3054151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 1.2702 0.7557 0.1197 0.2729 free energy = -0.496469965916E+03 energy without entropy= -0.496419277879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1531906E-01 (-0.1757707E-01) number of electron 320.0000016 magnetization augmentation part 24.2658915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 2.0821 0.9856 0.3688 0.1210 0.0842 free energy = -0.496485284979E+03 energy without entropy= -0.496435564809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1928487E-01 (-0.2863618E-02) number of electron 320.0000016 magnetization augmentation part 24.2682844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7964 2.3668 1.0364 0.7956 0.3733 0.1212 0.0851 free energy = -0.496466000112E+03 energy without entropy= -0.496406716861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1159743E-03 (-0.1285822E-03) number of electron 320.0000016 magnetization augmentation part 24.2567184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 2.6491 1.0187 1.0187 0.6480 0.3718 0.1212 0.0851 free energy = -0.496466116086E+03 energy without entropy= -0.496404865452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1671614E-03 (-0.2213915E-04) number of electron 320.0000016 magnetization augmentation part 24.2810838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 2.6218 1.3188 1.3188 0.8212 0.7045 0.3736 0.1212 0.0851 free energy = -0.496466283248E+03 energy without entropy= -0.496409135283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8300272E-03 (-0.1679180E-04) number of electron 320.0000016 magnetization augmentation part 24.2359241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 2.7858 1.5759 1.1335 0.8035 0.8035 0.3722 0.1212 0.0851 0.2114 free energy = -0.496467113275E+03 energy without entropy= -0.496403250090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9334272E-03 (-0.4697762E-05) number of electron 320.0000016 magnetization augmentation part 24.2540365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 2.8649 1.9317 1.0930 1.0930 0.6839 0.6839 0.3802 0.4318 0.1212 0.0851 free energy = -0.496466179848E+03 energy without entropy= -0.496404467507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1590757E-03 (-0.3294598E-05) number of electron 320.0000016 magnetization augmentation part 24.2621659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.7395 1.8817 1.2633 1.2633 0.8355 0.8355 0.6115 0.3710 0.3710 0.1212 0.0851 free energy = -0.496466020772E+03 energy without entropy= -0.496405485727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1615898E-04 (-0.9027583E-06) number of electron 320.0000016 magnetization augmentation part 24.2652365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 2.6577 1.9452 1.1973 1.1973 0.9216 0.9216 0.1212 0.0851 0.6674 0.5725 0.3777 0.3777 free energy = -0.496466004613E+03 energy without entropy= -0.496405985791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1376597E-05 (-0.1878262E-06) number of electron 320.0000016 magnetization augmentation part 24.2652365 magnetization free energy = -0.496466005990E+03 energy without entropy= -0.496406035853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2508 2 -41.2508 3 -44.5596 4 -44.5596 5 -99.3912 6 -96.3587 7 -99.3912 8 -96.3588 9 -79.1537 10 -76.2002 11 -79.1537 12 -76.2003 13 -79.2123 14 -76.0293 15 -79.2123 16 -76.0293 17 -78.7516 18 -76.3253 19 -78.7516 20 -76.3253 21 -79.0179 22 -76.3679 23 -79.0179 24 -76.3680 25 -78.1556 26 -76.7778 27 -78.1557 28 -76.7778 29 -78.1737 30 -76.5736 31 -78.1737 32 -76.5737 33 -77.5553 34 -77.4170 35 -77.5553 36 -77.4171 37 -80.1603 38 -81.8502 39 -80.1603 40 -81.8502 41 -80.1131 42 -80.9179 43 -80.1131 44 -80.9179 45 -81.6941 46 -79.6715 47 -81.6941 48 -79.6715 49 -42.0737 50 -39.8740 51 -42.0737 52 -39.8740 53 -41.8641 54 -40.0141 55 -41.8642 56 -40.0141 57 -41.7744 58 -39.7821 59 -41.7744 60 -39.7821 61 -42.0180 62 -39.9261 63 -42.0180 64 -39.9261 65 -41.6695 66 -40.3805 67 -41.6694 68 -40.3805 69 -40.5203 70 -41.3871 71 -40.5203 72 -41.3871 73 -43.1148 74 -45.3682 75 -43.1148 76 -45.3682 77 -42.8266 78 -45.4166 79 -42.8266 80 -45.4166 81 -42.9276 82 -44.8371 83 -42.9276 84 -44.8371 85 -43.9724 86 -43.9250 87 -43.9724 88 -43.9250 89 -45.3739 90 -42.9909 91 -45.3739 92 -42.9909 93 -45.3723 94 -42.7904 95 -45.3723 96 -42.7904 E-fermi : -2.3185 XC(G=0): -4.4281 alpha+bet : -3.1374 Fermi energy: -2.3184617029 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7535 2.00000 2 -27.7413 2.00000 3 -26.4803 2.00000 4 -26.4465 2.00000 5 -26.3008 2.00000 6 -26.2721 2.00000 7 -25.5129 2.00000 8 -25.5094 2.00000 9 -24.8081 2.00000 10 -24.7983 2.00000 11 -24.7957 2.00000 12 -24.7447 2.00000 13 -24.5936 2.00000 14 -24.5931 2.00000 15 -24.2497 2.00000 16 -24.2342 2.00000 17 -23.6578 2.00000 18 -23.6460 2.00000 19 -23.6137 2.00000 20 -23.5608 2.00000 21 -23.4968 2.00000 22 -23.4375 2.00000 23 -22.9330 2.00000 24 -22.8679 2.00000 25 -22.8352 2.00000 26 -22.8226 2.00000 27 -22.2191 2.00000 28 -22.2174 2.00000 29 -22.0074 2.00000 30 -22.0061 2.00000 31 -21.4487 2.00000 32 -21.3538 2.00000 33 -21.2336 2.00000 34 -21.1674 2.00000 35 -20.6808 2.00000 36 -20.6701 2.00000 37 -20.6404 2.00000 38 -20.6007 2.00000 39 -20.4563 2.00000 40 -20.3343 2.00000 41 -14.2538 2.00000 42 -14.2367 2.00000 43 -14.1077 2.00000 44 -14.0772 2.00000 45 -14.0597 2.00000 46 -13.8195 2.00000 47 -13.2958 2.00000 48 -13.2839 2.00000 49 -12.9204 2.00000 50 -12.9151 2.00000 51 -12.8174 2.00000 52 -12.6836 2.00000 53 -12.4854 2.00000 54 -12.1850 2.00000 55 -11.7120 2.00000 56 -11.4925 2.00000 57 -11.3963 2.00000 58 -11.2875 2.00000 59 -11.1468 2.00000 60 -11.1351 2.00000 61 -10.9562 2.00000 62 -10.9378 2.00000 63 -10.9114 2.00000 64 -10.9063 2.00000 65 -10.8264 2.00000 66 -10.7851 2.00000 67 -10.6826 2.00000 68 -10.5546 2.00000 69 -10.4051 2.00000 70 -10.2603 2.00000 71 -10.2462 2.00000 72 -10.0939 2.00000 73 -10.0458 2.00000 74 -10.0208 2.00000 75 -9.9989 2.00000 76 -9.9325 2.00000 77 -9.8793 2.00000 78 -9.6850 2.00000 79 -9.6450 2.00000 80 -9.5983 2.00000 81 -9.5383 2.00000 82 -9.4010 2.00000 83 -9.3463 2.00000 84 -9.0985 2.00000 85 -9.0455 2.00000 86 -8.9072 2.00000 87 -8.8021 2.00000 88 -8.7728 2.00000 89 -8.3906 2.00000 90 -8.3666 2.00000 91 -8.3452 2.00000 92 -8.2064 2.00000 93 -8.0955 2.00000 94 -8.0807 2.00000 95 -8.0501 2.00000 96 -7.9510 2.00000 97 -7.9049 2.00000 98 -7.7974 2.00000 99 -7.7662 2.00000 100 -7.7399 2.00000 101 -7.6057 2.00000 102 -7.5707 2.00000 103 -7.5290 2.00000 104 -7.4756 2.00000 105 -7.4417 2.00000 106 -7.3816 2.00000 107 -7.3611 2.00000 108 -7.3463 2.00000 109 -7.3404 2.00000 110 -7.2033 2.00000 111 -7.1973 2.00000 112 -7.1218 2.00000 113 -7.0738 2.00000 114 -7.0550 2.00000 115 -6.9549 2.00000 116 -6.9071 2.00000 117 -6.9031 2.00000 118 -6.8101 2.00000 119 -6.6593 2.00000 120 -6.6335 2.00000 121 -6.6017 2.00000 122 -6.6005 2.00000 123 -6.4378 2.00000 124 -6.3271 2.00000 125 -6.1394 2.00000 126 -5.9823 2.00000 127 -5.5577 2.00000 128 -5.5562 2.00000 129 -5.4032 2.00000 130 -5.3918 2.00000 131 -5.3149 2.00000 132 -5.3078 2.00000 133 -5.2537 2.00000 134 -5.2339 2.00000 135 -5.0924 2.00000 136 -5.0046 2.00000 137 -4.9085 2.00000 138 -4.6910 2.00000 139 -4.6605 2.00000 140 -4.6085 2.00000 141 -4.5662 2.00000 142 -4.4603 2.00000 143 -4.3326 2.00000 144 -4.2672 2.00000 145 -4.2174 2.00000 146 -4.1795 2.00000 147 -4.1627 2.00000 148 -4.0846 2.00000 149 -4.0485 2.00000 150 -4.0466 2.00000 151 -3.9045 2.00000 152 -3.8815 2.00000 153 -3.4301 2.00000 154 -3.4263 2.00000 155 -2.6959 2.00000 156 -2.6373 2.00000 157 -2.5834 2.00000 158 -2.4580 1.99992 159 -2.4133 1.99270 160 -2.3497 1.62325 161 -2.3265 1.18030 162 -1.4071 0.00000 163 -1.2214 0.00000 164 -0.2978 0.00000 165 0.0750 0.00000 166 0.7222 0.00000 167 0.7827 0.00000 168 0.8717 0.00000 169 1.3043 0.00000 170 1.3657 0.00000 171 1.4906 0.00000 172 1.9558 0.00000 173 1.9591 0.00000 174 2.2724 0.00000 175 2.3198 0.00000 176 2.4620 0.00000 177 2.5749 0.00000 178 2.6503 0.00000 179 2.9973 0.00000 180 3.0998 0.00000 181 3.1217 0.00000 182 3.1502 0.00000 183 3.2794 0.00000 184 3.3684 0.00000 185 3.5373 0.00000 186 3.5734 0.00000 187 3.6556 0.00000 188 3.6856 0.00000 189 3.8032 0.00000 190 3.8711 0.00000 191 3.9650 0.00000 192 3.9862 0.00000 193 4.0020 0.00000 194 4.1189 0.00000 195 4.2397 0.00000 196 4.2978 0.00000 197 4.3101 0.00000 198 4.3187 0.00000 199 4.3856 0.00000 200 4.4613 0.00000 201 4.4990 0.00000 202 4.5117 0.00000 203 4.7303 0.00000 204 4.8041 0.00000 205 4.9489 0.00000 206 4.9656 0.00000 207 5.0523 0.00000 208 5.0660 0.00000 209 5.1096 0.00000 210 5.1998 0.00000 211 5.2511 0.00000 212 5.2783 0.00000 213 5.4105 0.00000 214 5.4354 0.00000 215 5.4767 0.00000 216 5.5701 0.00000 217 5.5703 0.00000 218 5.6765 0.00000 219 5.6845 0.00000 220 5.7710 0.00000 221 5.7939 0.00000 222 5.7954 0.00000 223 5.8792 0.00000 224 5.8979 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7484 2.00000 2 -27.7423 2.00000 3 -26.4714 2.00000 4 -26.4545 2.00000 5 -26.2935 2.00000 6 -26.2792 2.00000 7 -25.5132 2.00000 8 -25.5114 2.00000 9 -24.8048 2.00000 10 -24.7987 2.00000 11 -24.7548 2.00000 12 -24.7204 2.00000 13 -24.6455 2.00000 14 -24.6412 2.00000 15 -24.2785 2.00000 16 -24.2773 2.00000 17 -23.6185 2.00000 18 -23.6172 2.00000 19 -23.5875 2.00000 20 -23.5319 2.00000 21 -23.4876 2.00000 22 -23.4403 2.00000 23 -22.9572 2.00000 24 -22.9299 2.00000 25 -22.7968 2.00000 26 -22.7841 2.00000 27 -22.2184 2.00000 28 -22.2177 2.00000 29 -22.0103 2.00000 30 -22.0097 2.00000 31 -21.4139 2.00000 32 -21.3621 2.00000 33 -21.2292 2.00000 34 -21.2012 2.00000 35 -20.6825 2.00000 36 -20.6804 2.00000 37 -20.6367 2.00000 38 -20.6176 2.00000 39 -20.4077 2.00000 40 -20.3500 2.00000 41 -14.2373 2.00000 42 -14.2280 2.00000 43 -14.1626 2.00000 44 -14.0990 2.00000 45 -14.0592 2.00000 46 -14.0182 2.00000 47 -13.3002 2.00000 48 -13.2968 2.00000 49 -12.9968 2.00000 50 -12.9557 2.00000 51 -12.7573 2.00000 52 -12.6302 2.00000 53 -12.3622 2.00000 54 -12.0472 2.00000 55 -11.6380 2.00000 56 -11.5018 2.00000 57 -11.4314 2.00000 58 -11.4178 2.00000 59 -11.0807 2.00000 60 -11.0560 2.00000 61 -10.9998 2.00000 62 -10.9242 2.00000 63 -10.8437 2.00000 64 -10.8029 2.00000 65 -10.7695 2.00000 66 -10.7471 2.00000 67 -10.6596 2.00000 68 -10.5685 2.00000 69 -10.4198 2.00000 70 -10.3192 2.00000 71 -10.2476 2.00000 72 -10.2425 2.00000 73 -10.0378 2.00000 74 -10.0343 2.00000 75 -9.9378 2.00000 76 -9.8813 2.00000 77 -9.8300 2.00000 78 -9.7937 2.00000 79 -9.6698 2.00000 80 -9.6051 2.00000 81 -9.4741 2.00000 82 -9.3261 2.00000 83 -9.2238 2.00000 84 -9.1007 2.00000 85 -9.0642 2.00000 86 -9.0009 2.00000 87 -8.8295 2.00000 88 -8.8140 2.00000 89 -8.4005 2.00000 90 -8.3689 2.00000 91 -8.3130 2.00000 92 -8.2363 2.00000 93 -8.0852 2.00000 94 -8.0841 2.00000 95 -8.0145 2.00000 96 -7.9696 2.00000 97 -7.9359 2.00000 98 -7.8819 2.00000 99 -7.8250 2.00000 100 -7.7429 2.00000 101 -7.6985 2.00000 102 -7.6054 2.00000 103 -7.5037 2.00000 104 -7.4867 2.00000 105 -7.4685 2.00000 106 -7.4376 2.00000 107 -7.3233 2.00000 108 -7.2967 2.00000 109 -7.2635 2.00000 110 -7.2208 2.00000 111 -7.1994 2.00000 112 -7.1609 2.00000 113 -7.0396 2.00000 114 -6.9811 2.00000 115 -6.9341 2.00000 116 -6.9033 2.00000 117 -6.8684 2.00000 118 -6.8203 2.00000 119 -6.6775 2.00000 120 -6.6744 2.00000 121 -6.6341 2.00000 122 -6.6167 2.00000 123 -6.3937 2.00000 124 -6.3461 2.00000 125 -6.0968 2.00000 126 -6.0070 2.00000 127 -5.6594 2.00000 128 -5.6513 2.00000 129 -5.4266 2.00000 130 -5.3860 2.00000 131 -5.2881 2.00000 132 -5.2855 2.00000 133 -5.2642 2.00000 134 -5.2571 2.00000 135 -5.0628 2.00000 136 -5.0203 2.00000 137 -4.8079 2.00000 138 -4.7630 2.00000 139 -4.6754 2.00000 140 -4.6319 2.00000 141 -4.5549 2.00000 142 -4.5118 2.00000 143 -4.3397 2.00000 144 -4.2965 2.00000 145 -4.2290 2.00000 146 -4.2289 2.00000 147 -4.1564 2.00000 148 -4.1373 2.00000 149 -4.0261 2.00000 150 -4.0166 2.00000 151 -3.8362 2.00000 152 -3.8319 2.00000 153 -3.4417 2.00000 154 -3.4355 2.00000 155 -2.6238 2.00000 156 -2.5956 2.00000 157 -2.4375 1.99924 158 -2.4162 1.99430 159 -2.3549 1.69687 160 -2.3431 1.51421 161 -2.3225 1.09038 162 -1.4858 0.00000 163 -1.0261 0.00000 164 -0.4663 0.00000 165 -0.3190 0.00000 166 0.1466 0.00000 167 0.5197 0.00000 168 1.1350 0.00000 169 1.4460 0.00000 170 1.6734 0.00000 171 1.8958 0.00000 172 1.9724 0.00000 173 2.4403 0.00000 174 2.4428 0.00000 175 2.4858 0.00000 176 2.5765 0.00000 177 2.7815 0.00000 178 2.8031 0.00000 179 2.9162 0.00000 180 2.9338 0.00000 181 3.1100 0.00000 182 3.1483 0.00000 183 3.3927 0.00000 184 3.4210 0.00000 185 3.5388 0.00000 186 3.5508 0.00000 187 3.5756 0.00000 188 3.7034 0.00000 189 3.7483 0.00000 190 3.7748 0.00000 191 3.8710 0.00000 192 3.9824 0.00000 193 4.0192 0.00000 194 4.0796 0.00000 195 4.1720 0.00000 196 4.1767 0.00000 197 4.3231 0.00000 198 4.3744 0.00000 199 4.3874 0.00000 200 4.4789 0.00000 201 4.5280 0.00000 202 4.5347 0.00000 203 4.6687 0.00000 204 4.7086 0.00000 205 4.7113 0.00000 206 4.7927 0.00000 207 4.9131 0.00000 208 5.0055 0.00000 209 5.1850 0.00000 210 5.1985 0.00000 211 5.2444 0.00000 212 5.2793 0.00000 213 5.3502 0.00000 214 5.3776 0.00000 215 5.5115 0.00000 216 5.5780 0.00000 217 5.5813 0.00000 218 5.6174 0.00000 219 5.7068 0.00000 220 5.7290 0.00000 221 5.7722 0.00000 222 5.8464 0.00000 223 5.8511 0.00000 224 5.9517 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7474 2.00000 2 -27.7474 2.00000 3 -26.4647 2.00000 4 -26.4647 2.00000 5 -26.2852 2.00000 6 -26.2852 2.00000 7 -25.5113 2.00000 8 -25.5113 2.00000 9 -24.8019 2.00000 10 -24.8019 2.00000 11 -24.7709 2.00000 12 -24.7709 2.00000 13 -24.5937 2.00000 14 -24.5937 2.00000 15 -24.2422 2.00000 16 -24.2422 2.00000 17 -23.6485 2.00000 18 -23.6485 2.00000 19 -23.6050 2.00000 20 -23.6050 2.00000 21 -23.4515 2.00000 22 -23.4515 2.00000 23 -22.9016 2.00000 24 -22.9016 2.00000 25 -22.8290 2.00000 26 -22.8290 2.00000 27 -22.2181 2.00000 28 -22.2180 2.00000 29 -22.0070 2.00000 30 -22.0070 2.00000 31 -21.4013 2.00000 32 -21.4013 2.00000 33 -21.2038 2.00000 34 -21.2038 2.00000 35 -20.6770 2.00000 36 -20.6770 2.00000 37 -20.6204 2.00000 38 -20.6203 2.00000 39 -20.3903 2.00000 40 -20.3903 2.00000 41 -14.2463 2.00000 42 -14.2463 2.00000 43 -14.0822 2.00000 44 -14.0822 2.00000 45 -13.9600 2.00000 46 -13.9599 2.00000 47 -13.2897 2.00000 48 -13.2897 2.00000 49 -12.9507 2.00000 50 -12.9507 2.00000 51 -12.7008 2.00000 52 -12.7008 2.00000 53 -12.3522 2.00000 54 -12.3522 2.00000 55 -11.5840 2.00000 56 -11.5840 2.00000 57 -11.2797 2.00000 58 -11.2797 2.00000 59 -11.2258 2.00000 60 -11.2258 2.00000 61 -10.9626 2.00000 62 -10.9626 2.00000 63 -10.8887 2.00000 64 -10.8887 2.00000 65 -10.8306 2.00000 66 -10.8306 2.00000 67 -10.5583 2.00000 68 -10.5583 2.00000 69 -10.4002 2.00000 70 -10.4002 2.00000 71 -10.1788 2.00000 72 -10.1788 2.00000 73 -10.0656 2.00000 74 -10.0656 2.00000 75 -9.9250 2.00000 76 -9.9249 2.00000 77 -9.7560 2.00000 78 -9.7560 2.00000 79 -9.5218 2.00000 80 -9.5218 2.00000 81 -9.4896 2.00000 82 -9.4896 2.00000 83 -9.2605 2.00000 84 -9.2605 2.00000 85 -9.0593 2.00000 86 -9.0593 2.00000 87 -8.8045 2.00000 88 -8.8045 2.00000 89 -8.3659 2.00000 90 -8.3659 2.00000 91 -8.2437 2.00000 92 -8.2437 2.00000 93 -8.0279 2.00000 94 -8.0279 2.00000 95 -7.9187 2.00000 96 -7.9187 2.00000 97 -7.8343 2.00000 98 -7.8343 2.00000 99 -7.7385 2.00000 100 -7.7385 2.00000 101 -7.6776 2.00000 102 -7.6776 2.00000 103 -7.5295 2.00000 104 -7.5295 2.00000 105 -7.4442 2.00000 106 -7.4442 2.00000 107 -7.3353 2.00000 108 -7.3353 2.00000 109 -7.2777 2.00000 110 -7.2777 2.00000 111 -7.2154 2.00000 112 -7.2154 2.00000 113 -7.0657 2.00000 114 -7.0657 2.00000 115 -6.9508 2.00000 116 -6.9508 2.00000 117 -6.8088 2.00000 118 -6.8088 2.00000 119 -6.6648 2.00000 120 -6.6648 2.00000 121 -6.6071 2.00000 122 -6.6071 2.00000 123 -6.3178 2.00000 124 -6.3178 2.00000 125 -6.0808 2.00000 126 -6.0808 2.00000 127 -5.5559 2.00000 128 -5.5559 2.00000 129 -5.3732 2.00000 130 -5.3732 2.00000 131 -5.3270 2.00000 132 -5.3270 2.00000 133 -5.2583 2.00000 134 -5.2583 2.00000 135 -5.0819 2.00000 136 -5.0819 2.00000 137 -4.7538 2.00000 138 -4.7538 2.00000 139 -4.6164 2.00000 140 -4.6164 2.00000 141 -4.5241 2.00000 142 -4.5240 2.00000 143 -4.2956 2.00000 144 -4.2956 2.00000 145 -4.2179 2.00000 146 -4.2179 2.00000 147 -4.1410 2.00000 148 -4.1410 2.00000 149 -4.0498 2.00000 150 -4.0498 2.00000 151 -3.8796 2.00000 152 -3.8796 2.00000 153 -3.4265 2.00000 154 -3.4265 2.00000 155 -2.6066 2.00000 156 -2.6065 2.00000 157 -2.4338 1.99889 158 -2.4338 1.99889 159 -2.3436 1.52333 160 -2.3436 1.52314 161 -2.3015 0.63098 162 -2.3015 0.63098 163 -0.3155 0.00000 164 -0.3155 0.00000 165 0.2614 0.00000 166 0.2614 0.00000 167 0.7741 0.00000 168 0.7741 0.00000 169 1.2213 0.00000 170 1.2213 0.00000 171 1.5323 0.00000 172 1.5323 0.00000 173 2.3075 0.00000 174 2.3075 0.00000 175 2.3839 0.00000 176 2.3840 0.00000 177 2.8887 0.00000 178 2.8887 0.00000 179 3.0360 0.00000 180 3.0360 0.00000 181 3.1422 0.00000 182 3.1422 0.00000 183 3.3001 0.00000 184 3.3001 0.00000 185 3.5433 0.00000 186 3.5434 0.00000 187 3.6733 0.00000 188 3.6733 0.00000 189 3.7745 0.00000 190 3.7746 0.00000 191 3.9409 0.00000 192 3.9409 0.00000 193 4.1160 0.00000 194 4.1160 0.00000 195 4.2180 0.00000 196 4.2180 0.00000 197 4.3478 0.00000 198 4.3479 0.00000 199 4.4584 0.00000 200 4.4584 0.00000 201 4.5504 0.00000 202 4.5508 0.00000 203 4.7321 0.00000 204 4.7322 0.00000 205 4.8550 0.00000 206 4.8551 0.00000 207 5.0366 0.00000 208 5.0368 0.00000 209 5.1500 0.00000 210 5.1501 0.00000 211 5.1993 0.00000 212 5.1994 0.00000 213 5.3490 0.00000 214 5.3491 0.00000 215 5.4446 0.00000 216 5.4447 0.00000 217 5.5348 0.00000 218 5.5348 0.00000 219 5.6525 0.00000 220 5.6525 0.00000 221 5.7829 0.00000 222 5.7830 0.00000 223 5.8670 0.00000 224 5.8671 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7471 2.00000 2 -27.7436 2.00000 3 -26.4741 2.00000 4 -26.4505 2.00000 5 -26.3014 2.00000 6 -26.2728 2.00000 7 -25.5129 2.00000 8 -25.5120 2.00000 9 -24.8020 2.00000 10 -24.8015 2.00000 11 -24.7421 2.00000 12 -24.7375 2.00000 13 -24.6593 2.00000 14 -24.6196 2.00000 15 -24.2878 2.00000 16 -24.2703 2.00000 17 -23.6310 2.00000 18 -23.6097 2.00000 19 -23.5687 2.00000 20 -23.5606 2.00000 21 -23.4734 2.00000 22 -23.4399 2.00000 23 -22.9470 2.00000 24 -22.9409 2.00000 25 -22.7932 2.00000 26 -22.7876 2.00000 27 -22.2197 2.00000 28 -22.2160 2.00000 29 -22.0129 2.00000 30 -22.0082 2.00000 31 -21.4051 2.00000 32 -21.3663 2.00000 33 -21.2449 2.00000 34 -21.1877 2.00000 35 -20.6882 2.00000 36 -20.6713 2.00000 37 -20.6370 2.00000 38 -20.6258 2.00000 39 -20.4024 2.00000 40 -20.3517 2.00000 41 -14.2515 2.00000 42 -14.2475 2.00000 43 -14.1400 2.00000 44 -14.0874 2.00000 45 -14.0752 2.00000 46 -13.9937 2.00000 47 -13.3174 2.00000 48 -13.2838 2.00000 49 -13.0237 2.00000 50 -12.9137 2.00000 51 -12.7500 2.00000 52 -12.7071 2.00000 53 -12.3295 2.00000 54 -11.9994 2.00000 55 -11.5564 2.00000 56 -11.5521 2.00000 57 -11.3898 2.00000 58 -11.3263 2.00000 59 -11.2990 2.00000 60 -11.1587 2.00000 61 -11.0130 2.00000 62 -10.9835 2.00000 63 -10.8434 2.00000 64 -10.8084 2.00000 65 -10.7661 2.00000 66 -10.6845 2.00000 67 -10.5394 2.00000 68 -10.5172 2.00000 69 -10.4281 2.00000 70 -10.3292 2.00000 71 -10.2995 2.00000 72 -10.1862 2.00000 73 -10.0527 2.00000 74 -10.0173 2.00000 75 -9.9139 2.00000 76 -9.8841 2.00000 77 -9.8770 2.00000 78 -9.7893 2.00000 79 -9.6135 2.00000 80 -9.4726 2.00000 81 -9.4128 2.00000 82 -9.4008 2.00000 83 -9.2705 2.00000 84 -9.2004 2.00000 85 -9.1264 2.00000 86 -9.0987 2.00000 87 -8.9142 2.00000 88 -8.7112 2.00000 89 -8.4133 2.00000 90 -8.3572 2.00000 91 -8.3333 2.00000 92 -8.1695 2.00000 93 -8.0323 2.00000 94 -8.0147 2.00000 95 -7.9650 2.00000 96 -7.9390 2.00000 97 -7.8895 2.00000 98 -7.8674 2.00000 99 -7.8352 2.00000 100 -7.7612 2.00000 101 -7.6674 2.00000 102 -7.6131 2.00000 103 -7.6096 2.00000 104 -7.5494 2.00000 105 -7.4452 2.00000 106 -7.3996 2.00000 107 -7.3251 2.00000 108 -7.3193 2.00000 109 -7.3062 2.00000 110 -7.2606 2.00000 111 -7.1921 2.00000 112 -7.1287 2.00000 113 -7.0288 2.00000 114 -7.0178 2.00000 115 -6.9615 2.00000 116 -6.9374 2.00000 117 -6.8768 2.00000 118 -6.7682 2.00000 119 -6.6946 2.00000 120 -6.6865 2.00000 121 -6.6483 2.00000 122 -6.6228 2.00000 123 -6.3134 2.00000 124 -6.2877 2.00000 125 -6.1092 2.00000 126 -6.0890 2.00000 127 -5.6658 2.00000 128 -5.6393 2.00000 129 -5.3814 2.00000 130 -5.3698 2.00000 131 -5.3469 2.00000 132 -5.2781 2.00000 133 -5.2591 2.00000 134 -5.2587 2.00000 135 -5.0621 2.00000 136 -4.9775 2.00000 137 -4.8519 2.00000 138 -4.7681 2.00000 139 -4.6341 2.00000 140 -4.6092 2.00000 141 -4.5450 2.00000 142 -4.5226 2.00000 143 -4.3934 2.00000 144 -4.3010 2.00000 145 -4.2368 2.00000 146 -4.2171 2.00000 147 -4.1755 2.00000 148 -4.1460 2.00000 149 -4.0345 2.00000 150 -3.9781 2.00000 151 -3.8420 2.00000 152 -3.8291 2.00000 153 -3.4378 2.00000 154 -3.4332 2.00000 155 -2.6313 2.00000 156 -2.5947 2.00000 157 -2.4365 1.99916 158 -2.4130 1.99248 159 -2.3477 1.59251 160 -2.3463 1.56966 161 -1.9942 0.00000 162 -1.9583 0.00000 163 -0.9833 0.00000 164 -0.7883 0.00000 165 0.1243 0.00000 166 0.2570 0.00000 167 0.9049 0.00000 168 1.0931 0.00000 169 1.5896 0.00000 170 1.6474 0.00000 171 1.7491 0.00000 172 1.8363 0.00000 173 2.0089 0.00000 174 2.1297 0.00000 175 2.4586 0.00000 176 2.5112 0.00000 177 2.6105 0.00000 178 2.7764 0.00000 179 2.8383 0.00000 180 2.9109 0.00000 181 3.2379 0.00000 182 3.2509 0.00000 183 3.3653 0.00000 184 3.4243 0.00000 185 3.5884 0.00000 186 3.6276 0.00000 187 3.6927 0.00000 188 3.7612 0.00000 189 3.7984 0.00000 190 3.8105 0.00000 191 3.8890 0.00000 192 3.9707 0.00000 193 4.0142 0.00000 194 4.0683 0.00000 195 4.1672 0.00000 196 4.3157 0.00000 197 4.4101 0.00000 198 4.4582 0.00000 199 4.4840 0.00000 200 4.5337 0.00000 201 4.5789 0.00000 202 4.6464 0.00000 203 4.7448 0.00000 204 4.7511 0.00000 205 4.8262 0.00000 206 4.8782 0.00000 207 4.9229 0.00000 208 5.0059 0.00000 209 5.0912 0.00000 210 5.1234 0.00000 211 5.2036 0.00000 212 5.2168 0.00000 213 5.3660 0.00000 214 5.4256 0.00000 215 5.4648 0.00000 216 5.4844 0.00000 217 5.5299 0.00000 218 5.6466 0.00000 219 5.6562 0.00000 220 5.7436 0.00000 221 5.7645 0.00000 222 5.8483 0.00000 223 5.8560 0.00000 224 5.8717 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 -0.001 0.000 0.007 -0.002 9.671 30.906 0.001 0.012 -0.003 0.002 0.025 -0.006 0.000 0.001 6.934 0.001 -0.001 10.360 0.001 -0.001 0.002 0.012 0.001 6.934 0.000 0.001 10.360 0.000 -0.001 -0.003 -0.001 0.000 6.933 -0.001 0.000 10.359 0.000 0.002 10.360 0.001 -0.001 14.567 0.002 -0.002 0.007 0.025 0.001 10.360 0.000 0.002 14.567 0.001 -0.002 -0.006 -0.001 0.000 10.359 -0.002 0.001 14.565 -0.001 -0.001 -0.001 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.007 0.001 0.000 0.008 0.001 0.000 0.000 0.001 -0.000 0.009 0.001 -0.000 0.010 0.001 0.000 0.000 0.000 -0.003 0.009 0.000 -0.003 0.011 -0.000 -0.001 0.000 0.001 -0.002 0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.895 -0.044 -0.000 -0.042 0.010 -0.000 0.005 -0.002 0.006 0.007 -0.004 0.001 0.010 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.101 0.002 0.003 -0.011 -0.000 -0.000 -0.006 0.002 -0.002 -0.000 -0.008 -0.042 0.001 0.002 0.102 0.000 -0.000 -0.011 0.000 -0.001 -0.003 -0.002 0.014 -0.010 0.010 -0.001 0.003 0.000 0.113 -0.000 0.000 -0.012 -0.005 -0.001 0.008 -0.020 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.006 -0.001 -0.005 0.001 0.000 0.000 0.018 0.006 0.003 0.010 0.012 0.007 -0.000 0.002 -0.003 -0.001 -0.000 0.000 0.000 0.006 0.013 0.003 0.005 0.013 -0.004 0.000 -0.002 -0.002 0.008 0.000 0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 0.001 -0.000 -0.000 0.014 -0.020 -0.000 -0.002 0.002 0.010 0.005 -0.011 0.044 -0.001 0.010 -0.000 -0.008 -0.010 0.004 0.001 0.001 -0.001 0.012 0.013 0.011 -0.001 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289840 Edisp (eV): -4.95521 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77688.64390 77699.16711-84049.51700 -272.11385 1062.31934 441.65467 Hartree 82598.27231 82849.01889-76812.52718 -144.45994 497.84749 220.13879 E(xc) -1467.75962 -1469.73344 -1470.08394 -0.79361 3.18735 1.03213 Local ************************156589.31572 386.82523 -1413.80785 -599.37053 n-local -843.80773 -844.31658 -848.23041 0.11111 5.46284 0.90489 augment 207.49621 214.13698 214.05067 1.96850 -9.71629 -4.15099 Kinetic 6066.74759 6160.40143 6162.89428 28.33846 -145.24065 -59.62075 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70316 -6.92145 -6.06502 0.04971 0.25547 0.02699 ------------------------------------------------------------------------------------- Total -0.64145 -2.02945 -7.42424 -0.07439 0.30769 0.61519 in kB -0.55370 -1.75182 -6.40862 -0.06422 0.26559 0.53104 external pressure = -2.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.157E+01 -.358E+01 0.145E+03 -.123E+01 0.350E+01 -.146E+03 -.385E+00 -.108E-01 0.145E+01 -.138E-04 -.427E-03 -.121E-01 0.157E+01 -.358E+01 0.145E+03 -.123E+01 0.350E+01 -.146E+03 -.385E+00 -.108E-01 0.145E+01 -.304E-04 -.360E-03 -.121E-01 -.171E+01 0.171E+01 -.281E+03 0.126E+01 -.129E+01 0.279E+03 0.433E+00 -.545E+00 0.217E+01 -.149E-03 0.306E-04 -.906E-02 -.171E+01 0.171E+01 -.281E+03 0.126E+01 -.129E+01 0.279E+03 0.433E+00 -.545E+00 0.217E+01 -.149E-03 0.287E-04 -.906E-02 -.586E+00 -.101E+02 -.268E+03 -.204E+00 0.106E+02 0.264E+03 0.835E+00 -.431E+00 0.357E+01 0.104E-03 -.129E-03 -.374E-01 0.381E+01 0.978E+01 0.992E+03 -.468E+01 -.106E+02 -.997E+03 0.703E+00 0.774E+00 0.453E+01 -.549E-03 0.150E-02 -.245E-01 -.586E+00 -.101E+02 -.268E+03 -.204E+00 0.106E+02 0.264E+03 0.835E+00 -.431E+00 0.357E+01 0.104E-03 -.116E-03 -.374E-01 0.381E+01 0.978E+01 0.992E+03 -.468E+01 -.106E+02 -.997E+03 0.703E+00 0.774E+00 0.453E+01 -.943E-03 0.159E-02 -.256E-01 -.142E+03 0.132E+03 -.372E+03 0.170E+03 -.158E+03 0.380E+03 -.283E+02 0.263E+02 -.742E+01 -.382E-04 0.460E-04 -.373E-01 0.217E+03 -.167E+03 0.110E+04 -.250E+03 0.197E+03 -.112E+04 0.328E+02 -.304E+02 0.141E+02 0.738E-02 -.827E-02 -.986E-02 -.142E+03 0.132E+03 -.372E+03 0.170E+03 -.158E+03 0.380E+03 -.283E+02 0.263E+02 -.742E+01 -.312E-04 0.140E-04 -.373E-01 0.217E+03 -.167E+03 0.110E+04 -.250E+03 0.197E+03 -.112E+04 0.328E+02 -.304E+02 0.141E+02 0.651E-02 -.719E-02 -.101E-01 0.358E+01 -.143E+03 -.658E+03 -.347E+01 0.169E+03 0.686E+03 -.160E+00 -.259E+02 -.274E+02 0.450E-04 -.308E-03 -.370E-01 -.869E+01 0.211E+03 0.127E+04 0.103E+02 -.247E+03 -.131E+04 -.151E+01 0.359E+02 0.380E+02 -.461E-03 0.788E-02 0.650E-02 0.358E+01 -.143E+03 -.658E+03 -.347E+01 0.169E+03 0.686E+03 -.160E+00 -.259E+02 -.274E+02 0.460E-04 -.325E-03 -.370E-01 -.869E+01 0.211E+03 0.127E+04 0.103E+02 -.247E+03 -.131E+04 -.151E+01 0.359E+02 0.380E+02 -.612E-03 0.866E-02 0.710E-02 -.605E+02 -.110E+03 0.246E+03 0.708E+02 0.129E+03 -.288E+03 -.103E+02 -.184E+02 0.421E+02 -.151E-03 -.441E-03 -.375E-01 0.662E+02 0.113E+03 0.548E+03 -.744E+02 -.129E+03 -.516E+03 0.829E+01 0.157E+02 -.318E+02 0.220E-02 0.540E-02 -.388E-01 -.605E+02 -.110E+03 0.246E+03 0.708E+02 0.129E+03 -.288E+03 -.103E+02 -.184E+02 0.421E+02 -.144E-03 -.437E-03 -.376E-01 0.662E+02 0.113E+03 0.548E+03 -.744E+02 -.129E+03 -.516E+03 0.829E+01 0.157E+02 -.318E+02 0.240E-02 0.577E-02 -.397E-01 0.203E+03 0.102E+03 -.241E+03 -.240E+03 -.123E+03 0.239E+03 0.379E+02 0.208E+02 0.236E+01 -.155E-04 -.296E-04 -.380E-01 -.267E+03 -.957E+02 0.996E+03 0.306E+03 0.114E+03 -.998E+03 -.391E+02 -.180E+02 0.134E+01 -.989E-02 -.459E-02 -.177E-01 0.203E+03 0.102E+03 -.241E+03 -.240E+03 -.123E+03 0.239E+03 0.379E+02 0.208E+02 0.236E+01 -.137E-04 0.504E-05 -.380E-01 -.267E+03 -.957E+02 0.996E+03 0.306E+03 0.114E+03 -.998E+03 -.391E+02 -.180E+02 0.134E+01 -.108E-01 -.506E-02 -.178E-01 -.134E+02 -.306E+02 0.216E+03 -.414E+01 0.337E+02 -.250E+03 0.175E+02 -.305E+01 0.336E+02 -.248E-03 0.523E-03 -.369E-01 0.277E+02 0.415E+02 0.606E+03 -.201E+02 -.505E+02 -.577E+03 -.744E+01 0.902E+01 -.297E+02 0.204E-02 -.148E-02 -.351E-01 -.134E+02 -.306E+02 0.216E+03 -.414E+01 0.337E+02 -.250E+03 0.175E+02 -.305E+01 0.336E+02 -.205E-03 0.508E-03 -.370E-01 0.277E+02 0.415E+02 0.606E+03 -.201E+02 -.505E+02 -.577E+03 -.744E+01 0.902E+01 -.297E+02 0.149E-02 -.823E-03 -.348E-01 -.380E+02 0.401E+02 0.157E+02 0.757E+02 -.582E+02 -.152E+02 -.378E+02 0.182E+02 -.514E+00 0.394E-03 0.420E-03 -.373E-01 0.381E+02 -.569E+02 0.763E+03 -.621E+02 0.641E+02 -.748E+03 0.240E+02 -.709E+01 -.144E+02 0.930E-03 -.380E-02 -.290E-01 -.380E+02 0.401E+02 0.157E+02 0.757E+02 -.582E+02 -.152E+02 -.378E+02 0.182E+02 -.514E+00 0.419E-03 0.444E-03 -.373E-01 0.381E+02 -.569E+02 0.763E+03 -.621E+02 0.641E+02 -.748E+03 0.240E+02 -.709E+01 -.144E+02 0.602E-03 -.461E-02 -.292E-01 0.568E+02 -.705E+01 0.252E+03 -.843E+02 0.320E+02 -.250E+03 0.273E+02 -.250E+02 -.222E+01 0.667E-03 -.976E-04 -.382E-01 -.507E+02 0.136E+02 0.521E+03 0.495E+02 -.447E+02 -.512E+03 0.109E+01 0.310E+02 -.969E+01 -.150E-02 0.676E-03 -.350E-01 0.568E+02 -.705E+01 0.252E+03 -.843E+02 0.320E+02 -.250E+03 0.273E+02 -.250E+02 -.222E+01 0.673E-03 -.183E-04 -.378E-01 -.507E+02 0.136E+02 0.521E+03 0.495E+02 -.447E+02 -.512E+03 0.109E+01 0.310E+02 -.969E+01 -.172E-02 0.648E-03 -.354E-01 0.559E+00 0.136E+02 -.786E+03 -.751E+01 -.163E+02 0.815E+03 0.699E+01 0.267E+01 -.297E+02 -.283E-03 0.564E-03 -.322E-01 -.284E+02 0.350E+01 -.972E+03 0.159E+02 0.498E+00 0.934E+03 0.125E+02 -.394E+01 0.376E+02 -.500E-02 0.616E-03 -.258E-01 0.559E+00 0.136E+02 -.786E+03 -.751E+01 -.163E+02 0.815E+03 0.699E+01 0.267E+01 -.297E+02 -.275E-03 0.545E-03 -.322E-01 -.284E+02 0.350E+01 -.972E+03 0.159E+02 0.498E+00 0.934E+03 0.125E+02 -.394E+01 0.376E+02 -.500E-02 0.621E-03 -.258E-01 -.102E+02 0.553E+01 -.762E+03 0.305E+02 -.252E+02 0.768E+03 -.203E+02 0.196E+02 -.624E+01 0.151E-02 -.698E-03 -.328E-01 -.794E+01 0.227E+01 -.104E+04 0.447E+02 0.573E+01 0.104E+04 -.367E+02 -.806E+01 -.710E+01 0.288E-02 -.589E-03 -.201E-01 -.102E+02 0.553E+01 -.762E+03 0.305E+02 -.252E+02 0.768E+03 -.203E+02 0.196E+02 -.624E+01 0.152E-02 -.679E-03 -.328E-01 -.794E+01 0.227E+01 -.104E+04 0.447E+02 0.573E+01 0.104E+04 -.367E+02 -.806E+01 -.710E+01 0.289E-02 -.598E-03 -.201E-01 -.410E+00 -.237E+02 -.105E+04 0.112E+01 0.242E+02 0.101E+04 -.707E+00 -.442E+00 0.404E+02 0.217E-02 -.238E-02 -.112E-01 -.881E+01 0.134E+02 -.532E+03 0.109E+02 -.177E+02 0.562E+03 -.206E+01 0.438E+01 -.293E+02 -.580E-03 0.306E-03 -.352E-01 -.410E+00 -.237E+02 -.105E+04 0.112E+01 0.242E+02 0.101E+04 -.707E+00 -.442E+00 0.404E+02 0.217E-02 -.237E-02 -.112E-01 -.881E+01 0.134E+02 -.532E+03 0.109E+02 -.177E+02 0.562E+03 -.206E+01 0.438E+01 -.293E+02 -.579E-03 0.294E-03 -.352E-01 -.599E+00 -.356E+02 -.481E+02 -.884E+00 0.403E+02 0.546E+02 0.146E+01 -.469E+01 -.656E+01 -.176E-04 0.226E-04 -.626E-02 0.243E+01 0.266E+02 0.183E+03 -.747E+00 -.304E+02 -.189E+03 -.182E+01 0.381E+01 0.591E+01 0.133E-02 -.106E-02 -.565E-02 -.599E+00 -.356E+02 -.481E+02 -.884E+00 0.403E+02 0.546E+02 0.146E+01 -.469E+01 -.656E+01 -.139E-04 0.145E-04 -.626E-02 0.243E+01 0.266E+02 0.183E+03 -.747E+00 -.304E+02 -.189E+03 -.182E+01 0.381E+01 0.591E+01 0.115E-02 -.886E-03 -.554E-02 -.544E+02 0.236E+02 0.203E+02 0.610E+02 -.282E+02 -.192E+02 -.661E+01 0.462E+01 -.110E+01 -.577E-05 0.644E-05 -.624E-02 0.389E+02 -.208E+02 0.126E+03 -.442E+02 0.256E+02 -.128E+03 0.519E+01 -.488E+01 0.169E+01 -.532E-04 0.456E-03 -.569E-02 -.544E+02 0.236E+02 0.203E+02 0.610E+02 -.282E+02 -.192E+02 -.661E+01 0.462E+01 -.110E+01 0.560E-06 0.486E-05 -.625E-02 0.389E+02 -.208E+02 0.126E+03 -.442E+02 0.256E+02 -.128E+03 0.519E+01 -.488E+01 0.169E+01 -.105E-03 0.552E-03 -.575E-02 0.496E+02 0.252E+02 0.382E+02 -.565E+02 -.289E+02 -.403E+02 0.686E+01 0.356E+01 0.216E+01 0.236E-04 0.426E-05 -.628E-02 -.328E+02 -.319E+02 0.129E+03 0.387E+02 0.359E+02 -.129E+03 -.595E+01 -.426E+01 0.202E+00 0.515E-03 0.204E-03 -.509E-02 0.496E+02 0.252E+02 0.382E+02 -.565E+02 -.289E+02 -.403E+02 0.686E+01 0.356E+01 0.216E+01 0.276E-04 0.400E-05 -.627E-02 -.328E+02 -.319E+02 0.129E+03 0.387E+02 0.359E+02 -.129E+03 -.595E+01 -.426E+01 0.202E+00 0.438E-03 0.111E-03 -.504E-02 0.235E+02 -.479E+02 -.291E+02 -.255E+02 0.551E+02 0.321E+02 0.203E+01 -.722E+01 -.295E+01 0.356E-04 0.169E-04 -.629E-02 -.105E+02 0.256E+02 0.192E+03 0.113E+02 -.312E+02 -.197E+03 -.645E+00 0.579E+01 0.486E+01 -.267E-03 -.186E-02 -.392E-02 0.235E+02 -.479E+02 -.291E+02 -.255E+02 0.551E+02 0.321E+02 0.203E+01 -.722E+01 -.295E+01 0.379E-04 0.282E-04 -.629E-02 -.105E+02 0.256E+02 0.192E+03 0.113E+02 -.312E+02 -.197E+03 -.645E+00 0.579E+01 0.486E+01 -.359E-03 -.205E-02 -.394E-02 -.414E+02 0.207E+02 -.144E+02 0.475E+02 -.226E+02 0.196E+02 -.608E+01 0.196E+01 -.533E+01 -.924E-04 0.386E-04 -.645E-02 0.863E+00 -.172E+02 0.169E+03 -.386E+01 0.188E+02 -.175E+03 0.291E+01 -.167E+01 0.661E+01 -.125E-02 0.241E-03 -.616E-02 -.414E+02 0.207E+02 -.144E+02 0.475E+02 -.226E+02 0.196E+02 -.608E+01 0.196E+01 -.533E+01 -.883E-04 0.479E-04 -.642E-02 0.864E+00 -.172E+02 0.169E+03 -.386E+01 0.188E+02 -.175E+03 0.291E+01 -.167E+01 0.661E+01 -.134E-02 0.230E-03 -.626E-02 0.590E+01 0.415E+02 0.102E+03 -.625E+01 -.465E+02 -.108E+03 0.237E+00 0.498E+01 0.539E+01 0.796E-04 0.350E-04 -.678E-02 -.310E+02 -.607E+02 0.492E+02 0.340E+02 0.675E+02 -.455E+02 -.284E+01 -.687E+01 -.389E+01 -.142E-03 -.231E-04 -.602E-02 0.590E+01 0.415E+02 0.102E+03 -.625E+01 -.465E+02 -.108E+03 0.237E+00 0.498E+01 0.539E+01 0.801E-04 0.377E-04 -.668E-02 -.310E+02 -.607E+02 0.492E+02 0.340E+02 0.675E+02 -.455E+02 -.284E+01 -.687E+01 -.389E+01 -.158E-03 -.365E-04 -.605E-02 0.242E+02 -.245E+02 -.610E+02 -.264E+02 0.288E+02 0.562E+02 0.240E+01 -.426E+01 0.490E+01 0.805E-05 0.135E-04 -.577E-02 0.301E+02 0.501E+02 -.234E+03 -.335E+02 -.547E+02 0.240E+03 0.343E+01 0.466E+01 -.556E+01 -.102E-02 -.472E-03 -.967E-03 0.242E+02 -.245E+02 -.610E+02 -.264E+02 0.288E+02 0.562E+02 0.240E+01 -.426E+01 0.490E+01 0.868E-05 0.861E-05 -.577E-02 0.301E+02 0.501E+02 -.234E+03 -.335E+02 -.547E+02 0.240E+03 0.343E+01 0.466E+01 -.556E+01 -.102E-02 -.471E-03 -.967E-03 -.366E+02 0.178E+02 -.939E+02 0.415E+02 -.203E+02 0.914E+02 -.498E+01 0.271E+01 0.268E+01 -.817E-04 0.121E-03 -.570E-02 -.727E+02 -.334E+02 -.204E+03 0.795E+02 0.366E+02 0.207E+03 -.672E+01 -.315E+01 -.304E+01 0.614E-03 0.571E-03 -.214E-02 -.366E+02 0.178E+02 -.939E+02 0.415E+02 -.203E+02 0.914E+02 -.498E+01 0.271E+01 0.268E+01 -.801E-04 0.118E-03 -.570E-02 -.727E+02 -.334E+02 -.204E+03 0.795E+02 0.366E+02 0.207E+03 -.672E+01 -.315E+01 -.304E+01 0.614E-03 0.571E-03 -.215E-02 0.338E+02 0.628E+01 -.726E+02 -.390E+02 -.833E+01 0.685E+02 0.505E+01 0.210E+01 0.430E+01 0.593E-04 -.476E-04 -.581E-02 0.722E+02 -.322E+02 -.207E+03 -.789E+02 0.353E+02 0.211E+03 0.682E+01 -.303E+01 -.325E+01 0.724E-04 0.101E-04 -.196E-02 0.338E+02 0.628E+01 -.726E+02 -.390E+02 -.833E+01 0.685E+02 0.505E+01 0.210E+01 0.430E+01 0.603E-04 -.437E-04 -.580E-02 0.722E+02 -.322E+02 -.207E+03 -.789E+02 0.353E+02 0.211E+03 0.682E+01 -.303E+01 -.325E+01 0.724E-04 0.959E-05 -.196E-02 0.843E+01 -.637E+02 -.149E+03 -.955E+01 0.716E+02 0.151E+03 0.103E+01 -.789E+01 -.222E+01 0.851E-04 -.117E-03 -.528E-02 0.151E+02 0.468E+02 -.126E+03 -.169E+02 -.527E+02 0.122E+03 0.194E+01 0.584E+01 0.419E+01 0.988E-04 -.163E-03 -.422E-02 0.843E+01 -.637E+02 -.149E+03 -.955E+01 0.716E+02 0.151E+03 0.103E+01 -.789E+01 -.222E+01 0.856E-04 -.114E-03 -.528E-02 0.151E+02 0.468E+02 -.126E+03 -.169E+02 -.527E+02 0.122E+03 0.194E+01 0.584E+01 0.419E+01 0.991E-04 -.165E-03 -.422E-02 0.687E+02 -.691E+01 -.228E+03 -.754E+02 0.738E+01 0.232E+03 0.661E+01 -.532E+00 -.466E+01 -.529E-03 -.357E-03 0.115E-02 0.383E+02 0.352E+01 -.275E+02 -.447E+02 -.418E+01 0.234E+02 0.652E+01 0.615E+00 0.405E+01 -.389E-04 0.100E-04 -.606E-02 0.687E+02 -.691E+01 -.228E+03 -.754E+02 0.738E+01 0.232E+03 0.661E+01 -.532E+00 -.466E+01 -.528E-03 -.356E-03 0.115E-02 0.383E+02 0.352E+01 -.275E+02 -.447E+02 -.418E+01 0.234E+02 0.652E+01 0.615E+00 0.405E+01 -.388E-04 0.695E-05 -.606E-02 -.672E+02 -.466E+01 -.230E+03 0.737E+02 0.491E+01 0.235E+03 -.651E+01 -.261E+00 -.493E+01 0.883E-03 0.573E-05 0.121E-02 -.346E+02 0.419E+00 -.273E+02 0.404E+02 -.510E+00 0.230E+02 -.601E+01 0.442E-01 0.432E+01 -.162E-04 0.248E-04 -.616E-02 -.672E+02 -.466E+01 -.230E+03 0.737E+02 0.491E+01 0.235E+03 -.651E+01 -.261E+00 -.493E+01 0.883E-03 0.521E-05 0.121E-02 -.346E+02 0.419E+00 -.273E+02 0.404E+02 -.510E+00 0.230E+02 -.601E+01 0.442E-01 0.432E+01 -.157E-04 0.274E-04 -.616E-02 ----------------------------------------------------------------------------------------------- 0.202E+02 -.704E+02 -.655E+02 0.469E-12 0.175E-12 0.799E-11 -.202E+02 0.704E+02 0.670E+02 -.137E-03 -.134E-01 -.155E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00520 -0.01402 15.17261 -0.034189 -0.090533 0.011749 3.60004 4.93628 15.17261 -0.034189 -0.090533 0.011749 6.77417 8.95717 21.09629 -0.024078 -0.130086 0.101406 3.16893 4.00687 21.09629 -0.024078 -0.130086 0.101406 3.21738 8.14333 18.33360 0.046608 0.117585 0.010757 3.99311 1.79293 12.39026 -0.161324 -0.011039 0.165207 6.82261 3.19304 18.33360 0.046608 0.117585 0.010757 0.38788 6.74322 12.39026 -0.161324 -0.011039 0.165207 0.68524 2.19567 18.69089 -0.078652 0.060508 0.011090 6.54250 7.75084 12.12819 0.162832 -0.025305 0.059415 4.29047 7.14597 18.69089 -0.078652 0.060508 0.011090 2.93726 2.80055 12.12819 0.162832 -0.025305 0.059415 3.18569 9.18486 19.43783 -0.052717 -0.119089 -0.050627 4.03708 0.77426 11.34678 0.060029 0.067333 0.053959 6.79092 4.23456 19.43783 -0.052717 -0.119089 -0.050627 0.43185 5.72456 11.34678 0.060029 0.067333 0.053959 3.53875 8.76537 17.04252 -0.016881 0.035287 0.081697 3.68209 1.13115 13.75480 0.105195 0.162561 -0.029901 7.14398 3.81507 17.04252 -0.016881 0.035287 0.081697 0.07685 6.08144 13.75480 0.105195 0.162561 -0.029901 1.89663 7.46862 18.28287 0.072614 -0.096512 0.101600 5.32262 2.47134 12.56115 -0.026447 -0.045538 -0.094458 5.50186 2.51833 18.28287 0.072614 -0.096512 0.101600 1.71738 7.42163 12.56115 -0.026447 -0.045538 -0.094458 1.53644 0.68500 16.39668 -0.033657 0.064409 0.132008 5.56477 9.16179 14.18962 0.096971 0.033664 0.014054 5.14168 5.63530 16.39668 -0.033657 0.064409 0.132008 1.95953 4.21149 14.18962 0.096971 0.033664 0.014054 2.42628 4.94989 17.06709 -0.068808 0.157226 -0.094007 4.92273 4.84529 13.68266 -0.052413 0.078144 -0.013450 6.03151 -0.00040 17.06709 -0.068808 0.157226 -0.094007 1.31750 9.79559 13.68266 -0.052413 0.078144 -0.013450 0.29652 7.88156 15.81937 -0.053242 -0.090619 0.016396 6.66150 1.95004 14.84877 -0.119796 -0.099877 0.090200 3.90176 2.93127 15.81937 -0.053242 -0.090619 0.016396 3.05627 6.90033 14.84877 -0.119796 -0.099877 0.090200 1.07453 0.34079 20.51631 0.027735 -0.019076 -0.306520 1.06906 7.63321 22.04879 -0.008784 0.070098 0.071621 4.67976 5.29108 20.51631 0.027735 -0.019076 -0.306520 4.67430 2.68292 22.04879 -0.008784 0.070098 0.071621 1.67428 5.22366 20.59462 0.054609 -0.092049 0.031125 1.81340 2.57239 22.08673 0.038027 -0.060469 -0.138472 5.27951 0.27336 20.59462 0.054609 -0.092049 0.031125 5.41863 7.52269 22.08673 0.038027 -0.060469 -0.138472 3.18367 5.14085 23.00050 0.008682 0.034666 0.078822 3.18951 2.75862 19.53287 0.051846 0.117245 0.107222 6.78890 0.19056 23.00050 0.008682 0.034666 0.078822 6.79475 7.70892 19.53287 0.051846 0.117245 0.107222 1.38003 1.22928 17.19279 -0.045790 -0.015537 -0.085473 5.81508 8.64411 13.36481 -0.105490 0.055792 0.112786 4.98526 6.17957 17.19279 -0.045790 -0.015537 -0.085473 2.20984 3.69382 13.36481 -0.105490 0.055792 0.112786 2.33101 0.13561 16.55810 0.039303 -0.017914 -0.071597 4.86308 9.83053 13.94137 -0.031014 -0.070990 -0.033788 5.93625 5.08591 16.55810 0.039303 -0.017914 -0.071597 1.25784 4.88024 13.94137 -0.031014 -0.070990 -0.033788 1.57206 4.53377 16.81030 0.052108 -0.168586 0.038191 5.74564 5.41399 13.64573 -0.038089 -0.254237 0.013872 5.17729 9.48407 16.81030 0.052108 -0.168586 0.038191 2.14041 0.46369 13.64573 -0.038089 -0.254237 0.013872 2.15948 5.82661 17.41752 0.099555 -0.015956 -0.002508 5.02253 4.08466 13.04951 0.151740 0.179827 0.130164 5.76471 0.87631 17.41752 0.099555 -0.015956 -0.002508 1.41729 9.03496 13.04951 0.151740 0.179827 0.130164 1.01454 7.64008 16.43005 0.062410 0.096169 -0.172351 6.26837 2.19712 13.96205 -0.108967 -0.016228 -0.037585 4.61978 2.68979 16.43005 0.062410 0.096169 -0.172351 2.66314 7.14741 13.96205 -0.108967 -0.016228 -0.037585 0.28769 7.19287 15.08993 -0.107196 -0.028025 -0.086654 6.98491 2.75538 15.28912 0.136376 -0.058054 -0.200009 3.89292 2.24257 15.08993 -0.107196 -0.028025 -0.086654 3.37967 7.70567 15.28912 0.136376 -0.058054 -0.200009 0.72990 0.96358 19.79113 0.111385 -0.006834 0.109620 0.67137 7.06753 22.74891 -0.070354 0.117099 -0.088634 4.33513 5.91388 19.79113 0.111385 -0.006834 0.109620 4.27660 2.11724 22.74891 -0.070354 0.117099 -0.088634 1.88931 9.79673 20.06538 -0.155546 0.163407 0.165862 1.88561 8.00977 22.44402 0.015220 0.015962 -0.038504 5.49455 4.84643 20.06538 -0.155546 0.163407 0.165862 5.49085 3.05948 22.44402 0.015220 0.015962 -0.038504 0.92999 4.93156 19.97608 -0.086300 0.045458 0.184407 0.98535 2.92609 22.46611 0.055305 0.058912 -0.004694 4.53523 -0.01874 19.97608 -0.086300 0.045458 0.184407 4.59059 7.87638 22.46611 0.055305 0.058912 -0.004694 1.54275 6.15568 20.85371 -0.080532 0.009327 -0.148470 1.52792 1.79291 21.52566 0.173037 -0.054553 -0.029390 5.14798 1.20539 20.85371 -0.080532 0.009327 -0.148470 5.13316 6.74321 21.52566 0.173037 -0.054553 -0.029390 2.39669 5.20321 23.58016 -0.064155 -0.075372 -0.034250 2.35533 2.68286 18.99957 0.112672 -0.032613 -0.056230 6.00193 0.25291 23.58016 -0.064155 -0.075372 -0.034250 5.96057 7.63315 18.99957 0.112672 -0.032613 -0.056230 0.34524 0.21784 23.60807 0.063131 -0.014189 -0.067802 0.38939 7.70725 18.93865 -0.172970 -0.031398 -0.007855 3.95048 5.16814 23.60807 0.063131 -0.014189 -0.067802 3.99462 2.75696 18.93865 -0.172970 -0.031398 -0.007855 ----------------------------------------------------------------------------------- total drift: 0.000737 0.002234 0.007472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4212136552 eV energy without entropy= -501.3612435185 energy(sigma->0) = -501.39122859 d Force = 0.6083295E-01[ 0.368E-01, 0.849E-01] d Energy = 0.6078239E-01 0.506E-04 d Force =-0.5698163E+01[-0.567E+01,-0.572E+01] d Ewald =-0.5698227E+01 0.640E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.060782 1 .order -0.060833 -0.084903 -0.036762 (g-gl).g = 0.227E+00 g.g = 0.228E+00 gl.gl = 0.446E+00 g(Force) = 0.228E+00 g(Stress)= 0.000E+00 ortho = 0.453E-02 gamma = 0.50996 trial = 0.36848 opt step = 0.64987 (harmonic = 0.64987) maximal distance =0.01960305 next E = -501.435301 (d E = -0.07487) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4035530E-03 (-0.8110800E+00) number of electron 320.0000014 magnetization augmentation part 24.2729819 magnetization free energy = -0.496466408166E+03 energy without entropy= -0.496409566905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8239964E-01 (-0.2106721E-01) number of electron 320.0000014 magnetization augmentation part 24.1018567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2100 0.2100 free energy = -0.496548807805E+03 energy without entropy= -0.496493503292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3319454E-01 (-0.2985209E-01) number of electron 320.0000015 magnetization augmentation part 24.3768551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5199 0.9513 0.0884 free energy = -0.496515613267E+03 energy without entropy= -0.496492331719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3494246E-01 (-0.1264155E-02) number of electron 320.0000014 magnetization augmentation part 24.2741536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6090 1.1632 0.0894 0.5743 free energy = -0.496480670802E+03 energy without entropy= -0.496423732022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6476931E-03 (-0.1224634E-02) number of electron 320.0000014 magnetization augmentation part 24.2724177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 1.8790 0.9330 0.0892 0.3922 free energy = -0.496480023109E+03 energy without entropy= -0.496423319725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.6050176E-02 (-0.3161725E-02) number of electron 320.0000014 magnetization augmentation part 24.2489257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 2.0592 0.9527 0.4040 0.0892 0.0750 free energy = -0.496486073285E+03 energy without entropy= -0.496430250678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6467110E-02 (-0.3543776E-02) number of electron 320.0000014 magnetization augmentation part 24.2562729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7783 2.3605 0.9898 0.7728 0.3910 0.0892 0.0666 free energy = -0.496479606175E+03 energy without entropy= -0.496420028875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1195571E-03 (-0.1210079E-03) number of electron 320.0000014 magnetization augmentation part 24.2570756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 2.6831 1.0839 1.0839 0.7247 0.3863 0.0892 0.0665 free energy = -0.496479486618E+03 energy without entropy= -0.496419881373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3272948E-05 (-0.6745597E-05) number of electron 320.0000014 magnetization augmentation part 24.2570756 magnetization free energy = -0.496479489891E+03 energy without entropy= -0.496420682583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2523 2 -41.2523 3 -44.5569 4 -44.5569 5 -99.3911 6 -96.3511 7 -99.3911 8 -96.3514 9 -79.1520 10 -76.1981 11 -79.1520 12 -76.1971 13 -79.1893 14 -76.0475 15 -79.1893 16 -76.0472 17 -78.7462 18 -76.2811 19 -78.7462 20 -76.2811 21 -79.0371 22 -76.3397 23 -79.0371 24 -76.3384 25 -78.1603 26 -76.7565 27 -78.1603 28 -76.7563 29 -78.1751 30 -76.5630 31 -78.1751 32 -76.5629 33 -77.5408 34 -77.4044 35 -77.5407 36 -77.4046 37 -80.1189 38 -81.8475 39 -80.1189 40 -81.8475 41 -80.0935 42 -80.9217 43 -80.0935 44 -80.9217 45 -81.6939 46 -79.6601 47 -81.6939 48 -79.6601 49 -42.0509 50 -39.8338 51 -42.0509 52 -39.8335 53 -41.8944 54 -40.0189 55 -41.8944 56 -40.0188 57 -41.8071 58 -39.7782 59 -41.8071 60 -39.7783 61 -41.9965 62 -39.9293 63 -41.9965 64 -39.9292 65 -41.6287 66 -40.3960 67 -41.6287 68 -40.3961 69 -40.5042 70 -41.3361 71 -40.5041 72 -41.3361 73 -43.0573 74 -45.3397 75 -43.0573 76 -45.3397 77 -42.7693 78 -45.4343 79 -42.7693 80 -45.4343 81 -42.9044 82 -44.8448 83 -42.9044 84 -44.8448 85 -43.9987 86 -43.9201 87 -43.9987 88 -43.9201 89 -45.3951 90 -42.9856 91 -45.3951 92 -42.9856 93 -45.3623 94 -42.8041 95 -45.3623 96 -42.8041 E-fermi : -2.3192 XC(G=0): -4.4289 alpha+bet : -3.1374 Fermi energy: -2.3192348797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7291 2.00000 2 -27.7168 2.00000 3 -26.4753 2.00000 4 -26.4411 2.00000 5 -26.2994 2.00000 6 -26.2702 2.00000 7 -25.5141 2.00000 8 -25.5106 2.00000 9 -24.7802 2.00000 10 -24.7551 2.00000 11 -24.7425 2.00000 12 -24.7344 2.00000 13 -24.5652 2.00000 14 -24.5571 2.00000 15 -24.2501 2.00000 16 -24.2339 2.00000 17 -23.6703 2.00000 18 -23.6524 2.00000 19 -23.5925 2.00000 20 -23.5277 2.00000 21 -23.4777 2.00000 22 -23.3964 2.00000 23 -22.9314 2.00000 24 -22.8685 2.00000 25 -22.8373 2.00000 26 -22.8249 2.00000 27 -22.2029 2.00000 28 -22.2020 2.00000 29 -21.9951 2.00000 30 -21.9944 2.00000 31 -21.4330 2.00000 32 -21.3398 2.00000 33 -21.2249 2.00000 34 -21.1685 2.00000 35 -20.6944 2.00000 36 -20.6716 2.00000 37 -20.6038 2.00000 38 -20.5664 2.00000 39 -20.3850 2.00000 40 -20.2606 2.00000 41 -14.2478 2.00000 42 -14.2266 2.00000 43 -14.1193 2.00000 44 -14.0900 2.00000 45 -14.0676 2.00000 46 -13.8237 2.00000 47 -13.2991 2.00000 48 -13.2868 2.00000 49 -12.9095 2.00000 50 -12.9076 2.00000 51 -12.8009 2.00000 52 -12.6823 2.00000 53 -12.4656 2.00000 54 -12.1508 2.00000 55 -11.7049 2.00000 56 -11.4890 2.00000 57 -11.3904 2.00000 58 -11.2831 2.00000 59 -11.1450 2.00000 60 -11.1252 2.00000 61 -10.9569 2.00000 62 -10.9298 2.00000 63 -10.9006 2.00000 64 -10.8974 2.00000 65 -10.8203 2.00000 66 -10.7790 2.00000 67 -10.6770 2.00000 68 -10.5513 2.00000 69 -10.4002 2.00000 70 -10.2552 2.00000 71 -10.2354 2.00000 72 -10.0804 2.00000 73 -10.0283 2.00000 74 -10.0084 2.00000 75 -9.9824 2.00000 76 -9.9208 2.00000 77 -9.8668 2.00000 78 -9.6659 2.00000 79 -9.6309 2.00000 80 -9.5830 2.00000 81 -9.5242 2.00000 82 -9.3834 2.00000 83 -9.3271 2.00000 84 -9.0941 2.00000 85 -9.0357 2.00000 86 -8.8947 2.00000 87 -8.8009 2.00000 88 -8.7719 2.00000 89 -8.3874 2.00000 90 -8.3588 2.00000 91 -8.3376 2.00000 92 -8.2050 2.00000 93 -8.0791 2.00000 94 -8.0688 2.00000 95 -8.0342 2.00000 96 -7.9381 2.00000 97 -7.9044 2.00000 98 -7.7810 2.00000 99 -7.7496 2.00000 100 -7.7231 2.00000 101 -7.5963 2.00000 102 -7.5501 2.00000 103 -7.5192 2.00000 104 -7.4614 2.00000 105 -7.4213 2.00000 106 -7.3633 2.00000 107 -7.3449 2.00000 108 -7.3299 2.00000 109 -7.3293 2.00000 110 -7.1832 2.00000 111 -7.1811 2.00000 112 -7.1092 2.00000 113 -7.0599 2.00000 114 -7.0425 2.00000 115 -6.9441 2.00000 116 -6.8960 2.00000 117 -6.8912 2.00000 118 -6.7986 2.00000 119 -6.6526 2.00000 120 -6.6223 2.00000 121 -6.5889 2.00000 122 -6.5860 2.00000 123 -6.4305 2.00000 124 -6.3257 2.00000 125 -6.1275 2.00000 126 -5.9672 2.00000 127 -5.5561 2.00000 128 -5.5535 2.00000 129 -5.4030 2.00000 130 -5.3867 2.00000 131 -5.3124 2.00000 132 -5.3018 2.00000 133 -5.2461 2.00000 134 -5.2292 2.00000 135 -5.0936 2.00000 136 -5.0030 2.00000 137 -4.8957 2.00000 138 -4.6654 2.00000 139 -4.6311 2.00000 140 -4.5862 2.00000 141 -4.5472 2.00000 142 -4.4347 2.00000 143 -4.3189 2.00000 144 -4.2495 2.00000 145 -4.2037 2.00000 146 -4.1708 2.00000 147 -4.1485 2.00000 148 -4.0707 2.00000 149 -4.0244 2.00000 150 -4.0233 2.00000 151 -3.8838 2.00000 152 -3.8672 2.00000 153 -3.4201 2.00000 154 -3.4167 2.00000 155 -2.6944 2.00000 156 -2.6172 2.00000 157 -2.5648 2.00000 158 -2.4646 1.99996 159 -2.4159 1.99374 160 -2.3512 1.63462 161 -2.3273 1.17987 162 -1.4054 0.00000 163 -1.2199 0.00000 164 -0.2935 0.00000 165 0.0685 0.00000 166 0.7164 0.00000 167 0.7864 0.00000 168 0.8738 0.00000 169 1.2950 0.00000 170 1.3673 0.00000 171 1.4855 0.00000 172 1.9643 0.00000 173 1.9652 0.00000 174 2.2773 0.00000 175 2.3243 0.00000 176 2.4630 0.00000 177 2.5739 0.00000 178 2.6580 0.00000 179 2.9996 0.00000 180 3.0986 0.00000 181 3.1293 0.00000 182 3.1494 0.00000 183 3.2769 0.00000 184 3.3649 0.00000 185 3.5291 0.00000 186 3.5651 0.00000 187 3.6542 0.00000 188 3.6748 0.00000 189 3.7989 0.00000 190 3.8686 0.00000 191 3.9581 0.00000 192 3.9873 0.00000 193 4.0000 0.00000 194 4.1214 0.00000 195 4.2288 0.00000 196 4.2902 0.00000 197 4.3037 0.00000 198 4.3258 0.00000 199 4.3820 0.00000 200 4.4527 0.00000 201 4.5009 0.00000 202 4.5054 0.00000 203 4.7241 0.00000 204 4.8145 0.00000 205 4.9424 0.00000 206 4.9636 0.00000 207 5.0480 0.00000 208 5.0556 0.00000 209 5.1008 0.00000 210 5.1993 0.00000 211 5.2522 0.00000 212 5.2828 0.00000 213 5.4230 0.00000 214 5.4388 0.00000 215 5.4695 0.00000 216 5.5671 0.00000 217 5.5787 0.00000 218 5.6747 0.00000 219 5.6797 0.00000 220 5.7725 0.00000 221 5.7861 0.00000 222 5.7953 0.00000 223 5.8896 0.00000 224 5.8945 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7240 2.00000 2 -27.7178 2.00000 3 -26.4664 2.00000 4 -26.4493 2.00000 5 -26.2920 2.00000 6 -26.2773 2.00000 7 -25.5144 2.00000 8 -25.5127 2.00000 9 -24.7518 2.00000 10 -24.7455 2.00000 11 -24.7410 2.00000 12 -24.7159 2.00000 13 -24.6107 2.00000 14 -24.6046 2.00000 15 -24.2782 2.00000 16 -24.2776 2.00000 17 -23.6215 2.00000 18 -23.6165 2.00000 19 -23.5694 2.00000 20 -23.5147 2.00000 21 -23.4580 2.00000 22 -23.4033 2.00000 23 -22.9577 2.00000 24 -22.9314 2.00000 25 -22.7978 2.00000 26 -22.7854 2.00000 27 -22.2023 2.00000 28 -22.2020 2.00000 29 -21.9982 2.00000 30 -21.9979 2.00000 31 -21.3978 2.00000 32 -21.3465 2.00000 33 -21.2240 2.00000 34 -21.2014 2.00000 35 -20.6846 2.00000 36 -20.6664 2.00000 37 -20.6187 2.00000 38 -20.5904 2.00000 39 -20.3360 2.00000 40 -20.2774 2.00000 41 -14.2311 2.00000 42 -14.2194 2.00000 43 -14.1703 2.00000 44 -14.1098 2.00000 45 -14.0726 2.00000 46 -14.0273 2.00000 47 -13.3033 2.00000 48 -13.2990 2.00000 49 -12.9860 2.00000 50 -12.9458 2.00000 51 -12.7417 2.00000 52 -12.6071 2.00000 53 -12.3491 2.00000 54 -12.0237 2.00000 55 -11.6291 2.00000 56 -11.4929 2.00000 57 -11.4283 2.00000 58 -11.4123 2.00000 59 -11.0795 2.00000 60 -11.0553 2.00000 61 -11.0003 2.00000 62 -10.9207 2.00000 63 -10.8388 2.00000 64 -10.7951 2.00000 65 -10.7632 2.00000 66 -10.7403 2.00000 67 -10.6426 2.00000 68 -10.5607 2.00000 69 -10.4112 2.00000 70 -10.3132 2.00000 71 -10.2425 2.00000 72 -10.2342 2.00000 73 -10.0178 2.00000 74 -10.0159 2.00000 75 -9.9241 2.00000 76 -9.8686 2.00000 77 -9.8188 2.00000 78 -9.7825 2.00000 79 -9.6463 2.00000 80 -9.5849 2.00000 81 -9.4615 2.00000 82 -9.3120 2.00000 83 -9.2094 2.00000 84 -9.0924 2.00000 85 -9.0546 2.00000 86 -8.9891 2.00000 87 -8.8279 2.00000 88 -8.8126 2.00000 89 -8.3899 2.00000 90 -8.3596 2.00000 91 -8.3116 2.00000 92 -8.2347 2.00000 93 -8.0673 2.00000 94 -8.0645 2.00000 95 -8.0023 2.00000 96 -7.9572 2.00000 97 -7.9268 2.00000 98 -7.8685 2.00000 99 -7.8112 2.00000 100 -7.7319 2.00000 101 -7.6814 2.00000 102 -7.5903 2.00000 103 -7.4958 2.00000 104 -7.4784 2.00000 105 -7.4496 2.00000 106 -7.4188 2.00000 107 -7.3071 2.00000 108 -7.2828 2.00000 109 -7.2475 2.00000 110 -7.2090 2.00000 111 -7.1798 2.00000 112 -7.1429 2.00000 113 -7.0265 2.00000 114 -6.9705 2.00000 115 -6.9200 2.00000 116 -6.8921 2.00000 117 -6.8621 2.00000 118 -6.8119 2.00000 119 -6.6636 2.00000 120 -6.6636 2.00000 121 -6.6185 2.00000 122 -6.6041 2.00000 123 -6.3878 2.00000 124 -6.3426 2.00000 125 -6.0846 2.00000 126 -5.9937 2.00000 127 -5.6575 2.00000 128 -5.6492 2.00000 129 -5.4295 2.00000 130 -5.3852 2.00000 131 -5.2828 2.00000 132 -5.2786 2.00000 133 -5.2613 2.00000 134 -5.2535 2.00000 135 -5.0558 2.00000 136 -5.0174 2.00000 137 -4.7933 2.00000 138 -4.7384 2.00000 139 -4.6507 2.00000 140 -4.6123 2.00000 141 -4.5326 2.00000 142 -4.4848 2.00000 143 -4.3238 2.00000 144 -4.2792 2.00000 145 -4.2153 2.00000 146 -4.2133 2.00000 147 -4.1468 2.00000 148 -4.1249 2.00000 149 -4.0035 2.00000 150 -3.9952 2.00000 151 -3.8171 2.00000 152 -3.8159 2.00000 153 -3.4321 2.00000 154 -3.4261 2.00000 155 -2.6038 2.00000 156 -2.5761 2.00000 157 -2.4424 1.99950 158 -2.4191 1.99526 159 -2.3569 1.71284 160 -2.3449 1.53174 161 -2.3210 1.03961 162 -1.4821 0.00000 163 -1.0257 0.00000 164 -0.4736 0.00000 165 -0.3155 0.00000 166 0.1431 0.00000 167 0.5191 0.00000 168 1.1384 0.00000 169 1.4480 0.00000 170 1.6720 0.00000 171 1.8998 0.00000 172 1.9699 0.00000 173 2.4372 0.00000 174 2.4506 0.00000 175 2.4946 0.00000 176 2.5792 0.00000 177 2.7846 0.00000 178 2.7998 0.00000 179 2.9127 0.00000 180 2.9346 0.00000 181 3.1112 0.00000 182 3.1498 0.00000 183 3.3914 0.00000 184 3.4186 0.00000 185 3.5348 0.00000 186 3.5443 0.00000 187 3.5749 0.00000 188 3.7020 0.00000 189 3.7453 0.00000 190 3.7719 0.00000 191 3.8798 0.00000 192 3.9690 0.00000 193 4.0066 0.00000 194 4.0673 0.00000 195 4.1722 0.00000 196 4.1745 0.00000 197 4.3155 0.00000 198 4.3723 0.00000 199 4.3797 0.00000 200 4.4824 0.00000 201 4.5199 0.00000 202 4.5354 0.00000 203 4.6602 0.00000 204 4.7094 0.00000 205 4.7112 0.00000 206 4.7960 0.00000 207 4.9144 0.00000 208 5.0125 0.00000 209 5.1807 0.00000 210 5.2021 0.00000 211 5.2506 0.00000 212 5.2721 0.00000 213 5.3545 0.00000 214 5.3768 0.00000 215 5.5117 0.00000 216 5.5760 0.00000 217 5.5789 0.00000 218 5.6232 0.00000 219 5.7068 0.00000 220 5.7397 0.00000 221 5.7731 0.00000 222 5.8443 0.00000 223 5.8553 0.00000 224 5.9547 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7230 2.00000 2 -27.7230 2.00000 3 -26.4596 2.00000 4 -26.4596 2.00000 5 -26.2834 2.00000 6 -26.2834 2.00000 7 -25.5125 2.00000 8 -25.5125 2.00000 9 -24.7563 2.00000 10 -24.7563 2.00000 11 -24.7488 2.00000 12 -24.7488 2.00000 13 -24.5619 2.00000 14 -24.5619 2.00000 15 -24.2423 2.00000 16 -24.2423 2.00000 17 -23.6587 2.00000 18 -23.6587 2.00000 19 -23.5820 2.00000 20 -23.5820 2.00000 21 -23.4161 2.00000 22 -23.4161 2.00000 23 -22.9015 2.00000 24 -22.9015 2.00000 25 -22.8312 2.00000 26 -22.8312 2.00000 27 -22.2023 2.00000 28 -22.2022 2.00000 29 -21.9951 2.00000 30 -21.9950 2.00000 31 -21.3866 2.00000 32 -21.3865 2.00000 33 -21.1989 2.00000 34 -21.1988 2.00000 35 -20.6857 2.00000 36 -20.6856 2.00000 37 -20.5852 2.00000 38 -20.5852 2.00000 39 -20.3175 2.00000 40 -20.3174 2.00000 41 -14.2384 2.00000 42 -14.2384 2.00000 43 -14.0976 2.00000 44 -14.0976 2.00000 45 -13.9622 2.00000 46 -13.9622 2.00000 47 -13.2930 2.00000 48 -13.2930 2.00000 49 -12.9399 2.00000 50 -12.9399 2.00000 51 -12.6972 2.00000 52 -12.6972 2.00000 53 -12.3227 2.00000 54 -12.3227 2.00000 55 -11.5746 2.00000 56 -11.5746 2.00000 57 -11.2789 2.00000 58 -11.2789 2.00000 59 -11.2215 2.00000 60 -11.2215 2.00000 61 -10.9580 2.00000 62 -10.9580 2.00000 63 -10.8796 2.00000 64 -10.8796 2.00000 65 -10.8230 2.00000 66 -10.8230 2.00000 67 -10.5493 2.00000 68 -10.5493 2.00000 69 -10.3961 2.00000 70 -10.3961 2.00000 71 -10.1722 2.00000 72 -10.1722 2.00000 73 -10.0469 2.00000 74 -10.0469 2.00000 75 -9.9124 2.00000 76 -9.9123 2.00000 77 -9.7426 2.00000 78 -9.7426 2.00000 79 -9.5048 2.00000 80 -9.5047 2.00000 81 -9.4740 2.00000 82 -9.4739 2.00000 83 -9.2425 2.00000 84 -9.2424 2.00000 85 -9.0530 2.00000 86 -9.0530 2.00000 87 -8.8031 2.00000 88 -8.8031 2.00000 89 -8.3562 2.00000 90 -8.3562 2.00000 91 -8.2431 2.00000 92 -8.2431 2.00000 93 -8.0165 2.00000 94 -8.0165 2.00000 95 -7.9072 2.00000 96 -7.9071 2.00000 97 -7.8261 2.00000 98 -7.8261 2.00000 99 -7.7232 2.00000 100 -7.7232 2.00000 101 -7.6634 2.00000 102 -7.6632 2.00000 103 -7.5149 2.00000 104 -7.5149 2.00000 105 -7.4236 2.00000 106 -7.4236 2.00000 107 -7.3182 2.00000 108 -7.3182 2.00000 109 -7.2606 2.00000 110 -7.2606 2.00000 111 -7.1972 2.00000 112 -7.1972 2.00000 113 -7.0530 2.00000 114 -7.0530 2.00000 115 -6.9384 2.00000 116 -6.9384 2.00000 117 -6.8010 2.00000 118 -6.8010 2.00000 119 -6.6548 2.00000 120 -6.6548 2.00000 121 -6.5943 2.00000 122 -6.5943 2.00000 123 -6.3186 2.00000 124 -6.3185 2.00000 125 -6.0623 2.00000 126 -6.0622 2.00000 127 -5.5540 2.00000 128 -5.5540 2.00000 129 -5.3731 2.00000 130 -5.3731 2.00000 131 -5.3207 2.00000 132 -5.3207 2.00000 133 -5.2526 2.00000 134 -5.2526 2.00000 135 -5.0808 2.00000 136 -5.0808 2.00000 137 -4.7370 2.00000 138 -4.7369 2.00000 139 -4.5840 2.00000 140 -4.5840 2.00000 141 -4.5044 2.00000 142 -4.5043 2.00000 143 -4.2820 2.00000 144 -4.2820 2.00000 145 -4.2041 2.00000 146 -4.2041 2.00000 147 -4.1294 2.00000 148 -4.1293 2.00000 149 -4.0264 2.00000 150 -4.0263 2.00000 151 -3.8618 2.00000 152 -3.8617 2.00000 153 -3.4168 2.00000 154 -3.4168 2.00000 155 -2.5868 2.00000 156 -2.5867 2.00000 157 -2.4385 1.99926 158 -2.4383 1.99924 159 -2.3451 1.53588 160 -2.3450 1.53393 161 -2.3002 0.59082 162 -2.3002 0.59082 163 -0.3105 0.00000 164 -0.3105 0.00000 165 0.2559 0.00000 166 0.2559 0.00000 167 0.7755 0.00000 168 0.7755 0.00000 169 1.2161 0.00000 170 1.2161 0.00000 171 1.5321 0.00000 172 1.5321 0.00000 173 2.3119 0.00000 174 2.3119 0.00000 175 2.3892 0.00000 176 2.3893 0.00000 177 2.8921 0.00000 178 2.8921 0.00000 179 3.0412 0.00000 180 3.0412 0.00000 181 3.1478 0.00000 182 3.1478 0.00000 183 3.2981 0.00000 184 3.2982 0.00000 185 3.5365 0.00000 186 3.5365 0.00000 187 3.6649 0.00000 188 3.6649 0.00000 189 3.7714 0.00000 190 3.7715 0.00000 191 3.9311 0.00000 192 3.9311 0.00000 193 4.0994 0.00000 194 4.0994 0.00000 195 4.2197 0.00000 196 4.2197 0.00000 197 4.3487 0.00000 198 4.3488 0.00000 199 4.4550 0.00000 200 4.4550 0.00000 201 4.5458 0.00000 202 4.5459 0.00000 203 4.7354 0.00000 204 4.7354 0.00000 205 4.8434 0.00000 206 4.8434 0.00000 207 5.0394 0.00000 208 5.0394 0.00000 209 5.1512 0.00000 210 5.1512 0.00000 211 5.2001 0.00000 212 5.2001 0.00000 213 5.3518 0.00000 214 5.3518 0.00000 215 5.4388 0.00000 216 5.4389 0.00000 217 5.5327 0.00000 218 5.5328 0.00000 219 5.6614 0.00000 220 5.6614 0.00000 221 5.7810 0.00000 222 5.7810 0.00000 223 5.8654 0.00000 224 5.8654 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7226 2.00000 2 -27.7191 2.00000 3 -26.4691 2.00000 4 -26.4451 2.00000 5 -26.2998 2.00000 6 -26.2710 2.00000 7 -25.5143 2.00000 8 -25.5131 2.00000 9 -24.7489 2.00000 10 -24.7484 2.00000 11 -24.7316 2.00000 12 -24.7263 2.00000 13 -24.6320 2.00000 14 -24.5783 2.00000 15 -24.2896 2.00000 16 -24.2692 2.00000 17 -23.6363 2.00000 18 -23.5966 2.00000 19 -23.5706 2.00000 20 -23.5311 2.00000 21 -23.4475 2.00000 22 -23.4016 2.00000 23 -22.9474 2.00000 24 -22.9423 2.00000 25 -22.7938 2.00000 26 -22.7894 2.00000 27 -22.2039 2.00000 28 -22.2000 2.00000 29 -22.0011 2.00000 30 -21.9960 2.00000 31 -21.3891 2.00000 32 -21.3510 2.00000 33 -21.2378 2.00000 34 -21.1898 2.00000 35 -20.6811 2.00000 36 -20.6690 2.00000 37 -20.6219 2.00000 38 -20.5911 2.00000 39 -20.3343 2.00000 40 -20.2772 2.00000 41 -14.2465 2.00000 42 -14.2419 2.00000 43 -14.1440 2.00000 44 -14.1003 2.00000 45 -14.0856 2.00000 46 -14.0036 2.00000 47 -13.3189 2.00000 48 -13.2874 2.00000 49 -13.0130 2.00000 50 -12.9056 2.00000 51 -12.7237 2.00000 52 -12.6941 2.00000 53 -12.3149 2.00000 54 -11.9761 2.00000 55 -11.5466 2.00000 56 -11.5419 2.00000 57 -11.3853 2.00000 58 -11.3183 2.00000 59 -11.3000 2.00000 60 -11.1623 2.00000 61 -11.0114 2.00000 62 -10.9778 2.00000 63 -10.8369 2.00000 64 -10.8015 2.00000 65 -10.7593 2.00000 66 -10.6753 2.00000 67 -10.5234 2.00000 68 -10.5127 2.00000 69 -10.4226 2.00000 70 -10.3262 2.00000 71 -10.2878 2.00000 72 -10.1827 2.00000 73 -10.0320 2.00000 74 -10.0006 2.00000 75 -9.8982 2.00000 76 -9.8743 2.00000 77 -9.8651 2.00000 78 -9.7773 2.00000 79 -9.5933 2.00000 80 -9.4520 2.00000 81 -9.3947 2.00000 82 -9.3857 2.00000 83 -9.2533 2.00000 84 -9.1890 2.00000 85 -9.1198 2.00000 86 -9.0917 2.00000 87 -8.9112 2.00000 88 -8.7107 2.00000 89 -8.4021 2.00000 90 -8.3461 2.00000 91 -8.3329 2.00000 92 -8.1679 2.00000 93 -8.0189 2.00000 94 -8.0005 2.00000 95 -7.9487 2.00000 96 -7.9257 2.00000 97 -7.8784 2.00000 98 -7.8551 2.00000 99 -7.8287 2.00000 100 -7.7448 2.00000 101 -7.6511 2.00000 102 -7.6011 2.00000 103 -7.5990 2.00000 104 -7.5382 2.00000 105 -7.4260 2.00000 106 -7.3812 2.00000 107 -7.3150 2.00000 108 -7.2943 2.00000 109 -7.2903 2.00000 110 -7.2450 2.00000 111 -7.1694 2.00000 112 -7.1182 2.00000 113 -7.0185 2.00000 114 -7.0067 2.00000 115 -6.9470 2.00000 116 -6.9267 2.00000 117 -6.8651 2.00000 118 -6.7616 2.00000 119 -6.6844 2.00000 120 -6.6726 2.00000 121 -6.6381 2.00000 122 -6.6078 2.00000 123 -6.3124 2.00000 124 -6.2862 2.00000 125 -6.0963 2.00000 126 -6.0700 2.00000 127 -5.6643 2.00000 128 -5.6386 2.00000 129 -5.3828 2.00000 130 -5.3684 2.00000 131 -5.3443 2.00000 132 -5.2711 2.00000 133 -5.2566 2.00000 134 -5.2553 2.00000 135 -5.0559 2.00000 136 -4.9738 2.00000 137 -4.8386 2.00000 138 -4.7350 2.00000 139 -4.6231 2.00000 140 -4.5789 2.00000 141 -4.5222 2.00000 142 -4.4905 2.00000 143 -4.3823 2.00000 144 -4.2866 2.00000 145 -4.2232 2.00000 146 -4.2006 2.00000 147 -4.1643 2.00000 148 -4.1347 2.00000 149 -4.0084 2.00000 150 -3.9617 2.00000 151 -3.8225 2.00000 152 -3.8127 2.00000 153 -3.4262 2.00000 154 -3.4256 2.00000 155 -2.6125 2.00000 156 -2.5755 2.00000 157 -2.4410 1.99943 158 -2.4146 1.99302 159 -2.3501 1.61728 160 -2.3479 1.58225 161 -1.9918 0.00000 162 -1.9572 0.00000 163 -0.9820 0.00000 164 -0.7915 0.00000 165 0.1267 0.00000 166 0.2547 0.00000 167 0.9040 0.00000 168 1.0899 0.00000 169 1.5914 0.00000 170 1.6479 0.00000 171 1.7558 0.00000 172 1.8411 0.00000 173 2.0048 0.00000 174 2.1287 0.00000 175 2.4551 0.00000 176 2.5127 0.00000 177 2.6184 0.00000 178 2.7818 0.00000 179 2.8415 0.00000 180 2.9104 0.00000 181 3.2344 0.00000 182 3.2461 0.00000 183 3.3677 0.00000 184 3.4217 0.00000 185 3.5814 0.00000 186 3.6267 0.00000 187 3.6847 0.00000 188 3.7585 0.00000 189 3.7888 0.00000 190 3.8088 0.00000 191 3.8852 0.00000 192 3.9745 0.00000 193 4.0109 0.00000 194 4.0662 0.00000 195 4.1594 0.00000 196 4.3095 0.00000 197 4.4094 0.00000 198 4.4524 0.00000 199 4.4780 0.00000 200 4.5374 0.00000 201 4.5851 0.00000 202 4.6372 0.00000 203 4.7398 0.00000 204 4.7482 0.00000 205 4.8308 0.00000 206 4.8804 0.00000 207 4.9204 0.00000 208 5.0106 0.00000 209 5.0939 0.00000 210 5.1303 0.00000 211 5.2016 0.00000 212 5.2137 0.00000 213 5.3654 0.00000 214 5.4209 0.00000 215 5.4655 0.00000 216 5.4826 0.00000 217 5.5315 0.00000 218 5.6439 0.00000 219 5.6549 0.00000 220 5.7379 0.00000 221 5.7679 0.00000 222 5.8468 0.00000 223 5.8529 0.00000 224 5.8771 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 -0.001 0.001 0.007 -0.002 9.671 30.905 0.001 0.012 -0.003 0.002 0.025 -0.006 0.000 0.001 6.933 0.001 -0.001 10.360 0.001 -0.001 0.002 0.012 0.001 6.933 0.000 0.001 10.359 0.000 -0.001 -0.003 -0.001 0.000 6.933 -0.001 0.000 10.358 0.001 0.002 10.360 0.001 -0.001 14.566 0.002 -0.002 0.007 0.025 0.001 10.359 0.000 0.002 14.566 0.001 -0.002 -0.006 -0.001 0.000 10.358 -0.002 0.001 14.564 -0.001 -0.001 -0.001 0.000 0.001 -0.002 0.000 0.001 0.000 0.001 0.007 0.001 0.000 0.008 0.001 0.000 0.000 0.001 -0.000 0.009 0.000 -0.000 0.010 0.001 0.000 0.000 0.000 -0.002 0.009 0.000 -0.003 0.011 -0.000 -0.001 -0.000 0.001 -0.002 0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.893 -0.044 -0.001 -0.040 0.010 -0.000 0.005 -0.002 0.006 0.007 -0.004 0.002 0.010 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.101 0.002 0.003 -0.011 -0.000 -0.000 -0.005 0.002 -0.002 -0.000 -0.007 -0.040 0.001 0.002 0.102 0.001 -0.000 -0.011 0.000 -0.001 -0.002 -0.001 0.013 -0.010 0.010 -0.001 0.003 0.001 0.112 -0.000 0.000 -0.012 -0.005 -0.000 0.008 -0.019 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 0.000 -0.012 0.000 -0.000 0.001 0.000 -0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.001 -0.005 0.001 0.000 0.000 0.018 0.006 0.003 0.010 0.012 0.007 -0.000 0.002 -0.002 -0.000 -0.000 0.000 -0.000 0.006 0.013 0.003 0.005 0.013 -0.004 0.000 -0.002 -0.001 0.008 0.000 0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 0.002 -0.000 -0.000 0.013 -0.019 -0.000 -0.002 0.002 0.010 0.005 -0.011 0.043 -0.000 0.010 -0.000 -0.007 -0.010 0.004 0.001 0.001 -0.001 0.012 0.013 0.011 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289824 Edisp (eV): -4.95579 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77708.87343 77709.63052-84075.89149 -270.10490 1058.51292 440.41060 Hartree 82619.98231 82867.40597-76839.44139 -143.71618 495.71843 220.27002 E(xc) -1467.60756 -1469.61527 -1469.97342 -0.78994 3.17369 1.02477 Local ************************156642.00086 385.01871 -1408.80275 -598.80779 n-local -844.15874 -844.38403 -848.38449 0.14503 5.55960 0.76861 augment 207.38607 214.14733 214.03539 1.87658 -9.62668 -4.08654 Kinetic 6065.47674 6160.56509 6162.95387 27.35646 -144.19164 -58.71029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70212 -6.92286 -6.06182 0.04452 0.26167 0.02568 ------------------------------------------------------------------------------------- Total -0.29513 -2.01984 -8.02382 -0.16970 0.60524 0.89507 in kB -0.25476 -1.74353 -6.92618 -0.14649 0.52245 0.77263 external pressure = -2.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.138E+01 -.375E+01 0.145E+03 -.106E+01 0.366E+01 -.146E+03 -.380E+00 0.110E-01 0.138E+01 0.148E-03 0.992E-03 0.356E-01 0.138E+01 -.375E+01 0.145E+03 -.106E+01 0.366E+01 -.146E+03 -.380E+00 0.110E-01 0.138E+01 -.377E-03 0.110E-02 0.355E-01 -.144E+01 0.152E+01 -.281E+03 0.103E+01 -.110E+01 0.279E+03 0.376E+00 -.526E+00 0.213E+01 0.619E-03 -.521E-03 0.326E-01 -.144E+01 0.152E+01 -.281E+03 0.103E+01 -.110E+01 0.279E+03 0.376E+00 -.526E+00 0.213E+01 0.616E-03 -.518E-03 0.326E-01 -.923E+00 -.105E+02 -.267E+03 0.973E-01 0.111E+02 0.264E+03 0.998E+00 -.299E+00 0.362E+01 -.384E-03 -.358E-05 0.116E+00 0.357E+01 0.869E+01 0.992E+03 -.446E+01 -.960E+01 -.996E+03 0.888E+00 0.104E+01 0.489E+01 -.133E-01 -.112E-02 0.721E-01 -.924E+00 -.105E+02 -.267E+03 0.973E-01 0.111E+02 0.264E+03 0.998E+00 -.299E+00 0.362E+01 -.288E-03 0.686E-05 0.117E+00 0.356E+01 0.869E+01 0.992E+03 -.446E+01 -.960E+01 -.996E+03 0.888E+00 0.104E+01 0.489E+01 0.746E-03 -.283E-02 0.731E-01 -.141E+03 0.131E+03 -.373E+03 0.169E+03 -.157E+03 0.380E+03 -.282E+02 0.261E+02 -.753E+01 0.316E-02 0.429E-03 0.127E+00 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.327E+02 -.304E+02 0.139E+02 -.236E-01 0.314E-01 0.287E-01 -.141E+03 0.131E+03 -.373E+03 0.169E+03 -.157E+03 0.380E+03 -.282E+02 0.261E+02 -.753E+01 0.307E-02 0.420E-03 0.127E+00 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.327E+02 -.304E+02 0.139E+02 -.285E-01 0.329E-01 0.246E-01 0.355E+01 -.141E+03 -.658E+03 -.333E+01 0.167E+03 0.685E+03 -.290E+00 -.256E+02 -.273E+02 0.116E-02 0.572E-02 0.130E+00 -.890E+01 0.211E+03 0.127E+04 0.106E+02 -.248E+03 -.131E+04 -.166E+01 0.362E+02 0.381E+02 0.741E-03 -.234E-01 -.317E-01 0.355E+01 -.141E+03 -.658E+03 -.333E+01 0.167E+03 0.685E+03 -.290E+00 -.256E+02 -.273E+02 0.120E-02 0.574E-02 0.130E+00 -.891E+01 0.211E+03 0.127E+04 0.106E+02 -.248E+03 -.131E+04 -.166E+01 0.362E+02 0.381E+02 0.545E-02 -.225E-01 -.284E-01 -.601E+02 -.110E+03 0.245E+03 0.704E+02 0.128E+03 -.287E+03 -.104E+02 -.185E+02 0.420E+02 0.164E-02 0.648E-02 0.118E+00 0.659E+02 0.112E+03 0.548E+03 -.738E+02 -.127E+03 -.517E+03 0.809E+01 0.155E+02 -.316E+02 -.105E-01 -.183E-01 0.140E+00 -.601E+02 -.110E+03 0.245E+03 0.704E+02 0.128E+03 -.287E+03 -.104E+02 -.185E+02 0.420E+02 0.201E-02 0.655E-02 0.119E+00 0.659E+02 0.112E+03 0.548E+03 -.738E+02 -.127E+03 -.517E+03 0.809E+01 0.155E+02 -.316E+02 -.689E-02 -.179E-01 0.139E+00 0.202E+03 0.102E+03 -.242E+03 -.240E+03 -.123E+03 0.240E+03 0.380E+02 0.209E+02 0.213E+01 0.699E-03 -.666E-03 0.131E+00 -.264E+03 -.946E+02 0.997E+03 0.303E+03 0.112E+03 -.998E+03 -.387E+02 -.178E+02 0.121E+01 0.468E-01 0.252E-01 0.562E-01 0.202E+03 0.102E+03 -.242E+03 -.240E+03 -.123E+03 0.240E+03 0.380E+02 0.209E+02 0.213E+01 0.649E-03 -.675E-03 0.131E+00 -.264E+03 -.946E+02 0.997E+03 0.303E+03 0.112E+03 -.998E+03 -.387E+02 -.178E+02 0.121E+01 0.493E-01 0.232E-01 0.558E-01 -.124E+02 -.307E+02 0.216E+03 -.552E+01 0.339E+02 -.249E+03 0.177E+02 -.295E+01 0.334E+02 -.263E-03 -.665E-02 0.109E+00 0.271E+02 0.421E+02 0.606E+03 -.193E+02 -.512E+02 -.577E+03 -.758E+01 0.897E+01 -.296E+02 -.153E-01 0.843E-02 0.102E+00 -.124E+02 -.307E+02 0.216E+03 -.552E+01 0.339E+02 -.249E+03 0.177E+02 -.295E+01 0.334E+02 -.575E-03 -.649E-02 0.109E+00 0.271E+02 0.421E+02 0.606E+03 -.193E+02 -.512E+02 -.577E+03 -.758E+01 0.897E+01 -.296E+02 -.140E-01 0.797E-02 0.996E-01 -.382E+02 0.393E+02 0.151E+02 0.760E+02 -.572E+02 -.145E+02 -.378E+02 0.181E+02 -.830E+00 0.521E-03 -.703E-02 0.112E+00 0.390E+02 -.573E+02 0.762E+03 -.631E+02 0.645E+02 -.748E+03 0.241E+02 -.709E+01 -.146E+02 0.730E-02 0.129E-01 0.810E-01 -.382E+02 0.393E+02 0.151E+02 0.760E+02 -.572E+02 -.145E+02 -.378E+02 0.181E+02 -.830E+00 0.629E-03 -.710E-02 0.112E+00 0.390E+02 -.573E+02 0.762E+03 -.631E+02 0.645E+02 -.748E+03 0.241E+02 -.709E+01 -.146E+02 0.899E-02 0.101E-01 0.810E-01 0.570E+02 -.728E+01 0.251E+03 -.847E+02 0.318E+02 -.248E+03 0.278E+02 -.245E+02 -.264E+01 -.167E-01 -.104E-01 0.106E+00 -.512E+02 0.136E+02 0.519E+03 0.492E+02 -.445E+02 -.509E+03 0.209E+01 0.309E+02 -.103E+02 -.189E-01 -.615E-02 0.972E-01 0.570E+02 -.728E+01 0.251E+03 -.847E+02 0.318E+02 -.248E+03 0.278E+02 -.245E+02 -.264E+01 -.181E-01 -.106E-01 0.106E+00 -.512E+02 0.136E+02 0.519E+03 0.492E+02 -.445E+02 -.509E+03 0.209E+01 0.309E+02 -.103E+02 -.211E-01 -.533E-02 0.950E-01 0.158E+01 0.139E+02 -.785E+03 -.873E+01 -.168E+02 0.814E+03 0.723E+01 0.291E+01 -.294E+02 -.205E-02 -.226E-02 0.105E+00 -.285E+02 0.372E+01 -.972E+03 0.160E+02 0.117E+00 0.935E+03 0.125E+02 -.386E+01 0.377E+02 0.191E-01 0.668E-02 0.965E-01 0.158E+01 0.139E+02 -.785E+03 -.873E+01 -.168E+02 0.814E+03 0.723E+01 0.291E+01 -.294E+02 -.208E-02 -.225E-02 0.106E+00 -.285E+02 0.372E+01 -.972E+03 0.160E+02 0.117E+00 0.935E+03 0.125E+02 -.386E+01 0.377E+02 0.191E-01 0.668E-02 0.965E-01 -.109E+02 0.620E+01 -.763E+03 0.311E+02 -.264E+02 0.770E+03 -.201E+02 0.200E+02 -.658E+01 -.180E-01 0.294E-02 0.114E+00 -.806E+01 0.253E+01 -.104E+04 0.448E+02 0.530E+01 0.104E+04 -.367E+02 -.788E+01 -.723E+01 -.481E-02 -.321E-02 0.810E-01 -.109E+02 0.620E+01 -.763E+03 0.311E+02 -.264E+02 0.770E+03 -.201E+02 0.200E+02 -.658E+01 -.180E-01 0.294E-02 0.114E+00 -.806E+01 0.253E+01 -.104E+04 0.448E+02 0.530E+01 0.104E+04 -.367E+02 -.788E+01 -.723E+01 -.480E-02 -.322E-02 0.809E-01 -.403E+00 -.241E+02 -.105E+04 0.125E+01 0.248E+02 0.101E+04 -.745E+00 -.712E+00 0.404E+02 -.847E-02 0.959E-02 0.601E-01 -.848E+01 0.130E+02 -.532E+03 0.105E+02 -.172E+02 0.561E+03 -.204E+01 0.433E+01 -.294E+02 0.400E-02 -.425E-02 0.106E+00 -.403E+00 -.241E+02 -.105E+04 0.125E+01 0.248E+02 0.101E+04 -.745E+00 -.712E+00 0.404E+02 -.847E-02 0.960E-02 0.601E-01 -.848E+01 0.130E+02 -.532E+03 0.105E+02 -.172E+02 0.561E+03 -.204E+01 0.433E+01 -.294E+02 0.403E-02 -.426E-02 0.106E+00 -.581E+00 -.357E+02 -.478E+02 -.855E+00 0.403E+02 0.541E+02 0.144E+01 -.467E+01 -.649E+01 0.203E-03 -.236E-03 0.187E-01 0.269E+01 0.266E+02 0.183E+03 -.101E+01 -.303E+02 -.188E+03 -.179E+01 0.380E+01 0.585E+01 -.420E-02 0.270E-02 0.158E-01 -.581E+00 -.357E+02 -.478E+02 -.855E+00 0.403E+02 0.541E+02 0.144E+01 -.467E+01 -.649E+01 0.169E-03 -.227E-03 0.187E-01 0.268E+01 0.266E+02 0.183E+03 -.101E+01 -.303E+02 -.188E+03 -.179E+01 0.380E+01 0.585E+01 -.376E-02 0.235E-02 0.150E-01 -.548E+02 0.237E+02 0.206E+02 0.617E+02 -.284E+02 -.196E+02 -.669E+01 0.464E+01 -.108E+01 -.262E-03 0.214E-03 0.184E-01 0.391E+02 -.209E+02 0.126E+03 -.445E+02 0.259E+02 -.128E+03 0.525E+01 -.494E+01 0.173E+01 -.290E-03 -.145E-02 0.171E-01 -.548E+02 0.237E+02 0.206E+02 0.617E+02 -.284E+02 -.196E+02 -.669E+01 0.464E+01 -.108E+01 -.254E-03 0.241E-03 0.185E-01 0.391E+02 -.209E+02 0.126E+03 -.445E+02 0.259E+02 -.128E+03 0.525E+01 -.494E+01 0.173E+01 0.219E-03 -.142E-02 0.169E-01 0.499E+02 0.257E+02 0.385E+02 -.569E+02 -.295E+02 -.407E+02 0.692E+01 0.362E+01 0.221E+01 0.302E-03 -.226E-03 0.187E-01 -.330E+02 -.318E+02 0.129E+03 0.390E+02 0.359E+02 -.129E+03 -.599E+01 -.427E+01 0.230E+00 -.849E-03 -.303E-03 0.147E-01 0.499E+02 0.257E+02 0.385E+02 -.569E+02 -.295E+02 -.407E+02 0.692E+01 0.362E+01 0.221E+01 0.266E-03 -.237E-03 0.188E-01 -.330E+02 -.318E+02 0.129E+03 0.390E+02 0.359E+02 -.129E+03 -.599E+01 -.427E+01 0.230E+00 -.101E-02 -.493E-03 0.147E-01 0.233E+02 -.479E+02 -.286E+02 -.252E+02 0.550E+02 0.315E+02 0.200E+01 -.718E+01 -.290E+01 -.286E-04 -.328E-03 0.189E-01 -.105E+02 0.256E+02 0.192E+03 0.113E+02 -.314E+02 -.197E+03 -.664E+00 0.581E+01 0.492E+01 0.110E-02 0.710E-02 0.105E-01 0.233E+02 -.479E+02 -.286E+02 -.252E+02 0.550E+02 0.315E+02 0.200E+01 -.718E+01 -.290E+01 -.270E-04 -.343E-03 0.189E-01 -.105E+02 0.256E+02 0.192E+03 0.113E+02 -.314E+02 -.197E+03 -.664E+00 0.581E+01 0.492E+01 0.168E-02 0.587E-02 0.106E-01 -.420E+02 0.202E+02 -.137E+02 0.481E+02 -.220E+02 0.187E+02 -.609E+01 0.190E+01 -.521E+01 -.211E-03 -.618E-03 0.187E-01 0.681E-01 -.171E+02 0.169E+03 -.312E+01 0.189E+02 -.176E+03 0.288E+01 -.170E+01 0.674E+01 0.390E-02 -.117E-02 0.193E-01 -.420E+02 0.202E+02 -.137E+02 0.481E+02 -.220E+02 0.187E+02 -.609E+01 0.190E+01 -.521E+01 -.351E-03 -.619E-03 0.188E-01 0.690E-01 -.171E+02 0.169E+03 -.312E+01 0.189E+02 -.176E+03 0.288E+01 -.170E+01 0.674E+01 0.302E-02 -.888E-03 0.182E-01 0.544E+01 0.410E+02 0.102E+03 -.576E+01 -.461E+02 -.108E+03 0.188E+00 0.498E+01 0.545E+01 -.732E-03 -.663E-03 0.196E-01 -.320E+02 -.603E+02 0.499E+02 0.350E+02 0.669E+02 -.465E+02 -.292E+01 -.678E+01 -.377E+01 -.456E-05 0.457E-03 0.176E-01 0.544E+01 0.410E+02 0.102E+03 -.576E+01 -.461E+02 -.108E+03 0.188E+00 0.498E+01 0.545E+01 -.119E-02 -.716E-03 0.197E-01 -.320E+02 -.603E+02 0.499E+02 0.350E+02 0.669E+02 -.465E+02 -.292E+01 -.678E+01 -.377E+01 -.257E-03 0.521E-03 0.174E-01 0.237E+02 -.242E+02 -.613E+02 -.259E+02 0.284E+02 0.566E+02 0.234E+01 -.424E+01 0.485E+01 0.150E-03 0.148E-03 0.186E-01 0.300E+02 0.498E+02 -.234E+03 -.335E+02 -.543E+02 0.240E+03 0.342E+01 0.461E+01 -.552E+01 0.281E-02 0.153E-02 0.714E-02 0.237E+02 -.242E+02 -.613E+02 -.259E+02 0.284E+02 0.566E+02 0.234E+01 -.424E+01 0.485E+01 0.144E-03 0.150E-03 0.186E-01 0.300E+02 0.498E+02 -.234E+03 -.335E+02 -.543E+02 0.240E+03 0.342E+01 0.461E+01 -.552E+01 0.281E-02 0.153E-02 0.714E-02 -.363E+02 0.173E+02 -.941E+02 0.411E+02 -.198E+02 0.916E+02 -.495E+01 0.265E+01 0.264E+01 0.438E-03 -.468E-03 0.186E-01 -.729E+02 -.331E+02 -.204E+03 0.798E+02 0.362E+02 0.207E+03 -.677E+01 -.312E+01 -.307E+01 -.172E-02 -.122E-02 0.102E-01 -.363E+02 0.173E+02 -.941E+02 0.411E+02 -.198E+02 0.916E+02 -.495E+01 0.265E+01 0.264E+01 0.434E-03 -.465E-03 0.186E-01 -.729E+02 -.331E+02 -.204E+03 0.798E+02 0.362E+02 0.207E+03 -.677E+01 -.312E+01 -.307E+01 -.172E-02 -.122E-02 0.102E-01 0.335E+02 0.609E+01 -.724E+02 -.387E+02 -.815E+01 0.683E+02 0.505E+01 0.209E+01 0.432E+01 -.670E-03 0.174E-03 0.193E-01 0.722E+02 -.323E+02 -.207E+03 -.789E+02 0.354E+02 0.210E+03 0.682E+01 -.305E+01 -.324E+01 -.542E-03 -.502E-05 0.100E-01 0.335E+02 0.609E+01 -.724E+02 -.387E+02 -.815E+01 0.683E+02 0.505E+01 0.209E+01 0.432E+01 -.677E-03 0.171E-03 0.193E-01 0.722E+02 -.323E+02 -.207E+03 -.789E+02 0.354E+02 0.210E+03 0.682E+01 -.305E+01 -.324E+01 -.543E-03 -.552E-05 0.100E-01 0.823E+01 -.644E+02 -.149E+03 -.935E+01 0.726E+02 0.151E+03 0.102E+01 -.802E+01 -.217E+01 -.808E-03 0.291E-03 0.181E-01 0.151E+02 0.467E+02 -.126E+03 -.169E+02 -.526E+02 0.122E+03 0.194E+01 0.582E+01 0.421E+01 0.115E-03 0.885E-03 0.160E-01 0.823E+01 -.644E+02 -.149E+03 -.935E+01 0.726E+02 0.151E+03 0.102E+01 -.802E+01 -.217E+01 -.810E-03 0.292E-03 0.181E-01 0.151E+02 0.467E+02 -.126E+03 -.169E+02 -.526E+02 0.122E+03 0.194E+01 0.582E+01 0.421E+01 0.114E-03 0.884E-03 0.160E-01 0.690E+02 -.657E+01 -.228E+03 -.757E+02 0.700E+01 0.233E+03 0.666E+01 -.496E+00 -.467E+01 0.149E-02 0.103E-02 0.726E-03 0.383E+02 0.351E+01 -.271E+02 -.447E+02 -.416E+01 0.229E+02 0.653E+01 0.617E+00 0.407E+01 0.190E-03 -.232E-03 0.186E-01 0.690E+02 -.657E+01 -.228E+03 -.757E+02 0.700E+01 0.233E+03 0.666E+01 -.496E+00 -.467E+01 0.149E-02 0.103E-02 0.727E-03 0.383E+02 0.351E+01 -.271E+02 -.447E+02 -.416E+01 0.229E+02 0.653E+01 0.617E+00 0.407E+01 0.191E-03 -.233E-03 0.186E-01 -.673E+02 -.447E+01 -.230E+03 0.738E+02 0.471E+01 0.235E+03 -.651E+01 -.240E+00 -.488E+01 -.230E-02 0.569E-04 0.630E-03 -.346E+02 0.333E+00 -.267E+02 0.406E+02 -.413E+00 0.222E+02 -.605E+01 0.404E-01 0.437E+01 -.132E-03 -.250E-03 0.191E-01 -.673E+02 -.447E+01 -.230E+03 0.738E+02 0.471E+01 0.235E+03 -.651E+01 -.240E+00 -.488E+01 -.230E-02 0.559E-04 0.630E-03 -.346E+02 0.333E+00 -.267E+02 0.406E+02 -.413E+00 0.222E+02 -.605E+01 0.404E-01 0.437E+01 -.144E-03 -.249E-03 0.191E-01 ----------------------------------------------------------------------------------------------- 0.163E+02 -.733E+02 -.700E+02 0.171E-12 0.385E-12 -.395E-11 -.162E+02 0.732E+02 0.650E+02 -.784E-01 0.638E-01 0.498E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00547 -0.01657 15.17542 -0.045026 -0.082890 -0.041031 3.59977 4.93372 15.17542 -0.045026 -0.082890 -0.041031 6.77550 8.95569 21.09824 -0.044088 -0.100546 0.052509 3.17027 4.00539 21.09824 -0.044088 -0.100546 0.052509 3.21568 8.14289 18.33746 0.173518 0.253406 0.072194 3.99175 1.79295 12.38966 -0.013861 0.132243 0.468297 6.82092 3.19259 18.33746 0.173518 0.253406 0.072194 0.38652 6.74325 12.38966 -0.013861 0.132243 0.468297 0.68609 2.19647 18.69846 -0.123384 0.097902 -0.049518 6.54159 7.75424 12.13308 0.224120 -0.088825 0.050307 4.29133 7.14677 18.69846 -0.123384 0.097902 -0.049518 2.93635 2.80394 12.13308 0.224120 -0.088825 0.050307 3.18600 9.18742 19.44477 -0.075038 -0.211926 -0.159802 4.03845 0.77489 11.35034 0.053340 0.017516 0.000978 6.79123 4.23712 19.44477 -0.075038 -0.211926 -0.159802 0.43322 5.72518 11.35034 0.053340 0.017516 0.000978 3.53899 8.76760 17.04618 -0.057542 -0.044554 0.173428 3.68210 1.13134 13.76306 0.132426 0.242212 -0.254456 7.14422 3.81731 17.04618 -0.057542 -0.044554 0.173428 0.07686 6.08164 13.76306 0.132426 0.242212 -0.254456 1.89695 7.46759 18.29136 0.061084 -0.112968 0.061017 5.32782 2.47334 12.56480 -0.268075 -0.154261 -0.166406 5.50219 2.51730 18.29136 0.061084 -0.112968 0.061017 1.72258 7.42363 12.56480 -0.268075 -0.154261 -0.166406 1.53498 0.68257 16.39660 -0.157720 0.198238 0.203603 5.56181 9.16311 14.18912 0.200598 -0.091707 -0.001987 5.14021 5.63286 16.39660 -0.157720 0.198238 0.203603 1.95658 4.21282 14.18912 0.200598 -0.091707 -0.001987 2.42648 4.94839 17.06797 0.036936 0.300628 -0.031084 4.92550 4.84462 13.68269 -0.110845 0.107060 0.036313 6.03172 -0.00190 17.06797 0.036936 0.300628 -0.031084 1.32027 9.79491 13.68269 -0.110845 0.107060 0.036313 0.28943 7.87747 15.81826 0.066043 -0.038754 0.189637 6.65030 1.94880 14.84784 0.042022 -0.011412 0.351114 3.89466 2.92718 15.81826 0.066043 -0.038754 0.189637 3.04507 6.89909 14.84784 0.042022 -0.011412 0.351114 1.07171 0.33977 20.51399 0.069905 0.016021 -0.343811 1.06961 7.63713 22.04815 -0.095003 -0.015781 0.155724 4.67694 5.29006 20.51399 0.069905 0.016021 -0.343811 4.67484 2.68684 22.04815 -0.095003 -0.015781 0.155724 1.66909 5.22262 20.59714 0.125321 -0.231560 0.027876 1.81582 2.56979 22.08663 0.047004 -0.052135 -0.135983 5.27432 0.27232 20.59714 0.125321 -0.231560 0.027876 5.42105 7.52008 22.08663 0.047004 -0.052135 -0.135983 3.18270 5.14291 23.00323 0.097045 0.024493 0.039602 3.19043 2.75735 19.53062 0.003325 0.124014 0.164928 6.78794 0.19262 23.00323 0.097045 0.024493 0.039602 6.79566 7.70764 19.53062 0.003325 0.124014 0.164928 1.37930 1.23060 17.19323 -0.018666 -0.085589 -0.173462 5.81161 8.64249 13.36378 -0.099266 0.083460 0.168548 4.98454 6.18090 17.19323 -0.018666 -0.085589 -0.173462 2.20638 3.69220 13.36378 -0.099266 0.083460 0.168548 2.33021 0.13762 16.55432 0.133768 -0.072012 -0.044517 4.86274 9.82929 13.93942 -0.117449 0.022993 -0.045603 5.93544 5.08791 16.55432 0.133768 -0.072012 -0.044517 1.25751 4.87899 13.93942 -0.117449 0.022993 -0.045603 1.57685 4.53131 16.80863 -0.062687 -0.199531 0.017558 5.74842 5.41039 13.64262 0.010143 -0.193132 0.048852 5.18208 9.48160 16.80863 -0.062687 -0.199531 0.017558 2.14319 0.46009 13.64262 0.010143 -0.193132 0.048852 2.16026 5.82874 17.41592 0.105417 -0.123252 -0.040055 5.02632 4.08776 13.04837 0.131658 0.093353 0.085035 5.76550 0.87844 17.41592 0.105417 -0.123252 -0.040055 1.42109 9.03806 13.04837 0.131658 0.093353 0.085035 1.01757 7.64072 16.42314 -0.039785 0.127269 -0.259254 6.26960 2.19453 13.95984 -0.192763 0.015930 -0.187480 4.62280 2.69043 16.42314 -0.039785 0.127269 -0.259254 2.66437 7.14483 13.95984 -0.192763 0.015930 -0.187480 0.28731 7.19443 15.08588 -0.118966 -0.107077 -0.159783 6.98946 2.75550 15.28139 0.084046 -0.195241 -0.271107 3.89255 2.24414 15.08588 -0.118966 -0.107077 -0.159783 3.38423 7.70579 15.28139 0.084046 -0.195241 -0.271107 0.73283 0.96832 19.78820 0.101333 -0.045652 0.151494 0.66839 7.07221 22.75032 -0.026504 0.174997 -0.178783 4.33806 5.91862 19.78820 0.101333 -0.045652 0.151494 4.27363 2.12192 22.75032 -0.026504 0.174997 -0.178783 1.89163 9.79891 20.06430 -0.193240 0.159646 0.187377 1.88637 8.00858 22.44449 0.053810 0.040290 -0.032771 5.49686 4.84861 20.06430 -0.193240 0.159646 0.187377 5.49160 3.05829 22.44449 0.053810 0.040290 -0.032771 0.92639 4.93229 19.97676 -0.108893 0.012766 0.165554 0.98783 2.92522 22.46420 0.056850 0.051647 -0.012451 4.53163 -0.01801 19.97676 -0.108893 0.012766 0.165554 4.59306 7.87551 22.46420 0.056850 0.051647 -0.012451 1.54117 6.15418 20.84615 -0.083860 0.158325 -0.101559 1.53065 1.79233 21.52238 0.161423 -0.061624 -0.027384 5.14641 1.20389 20.84615 -0.083860 0.158325 -0.101559 5.13589 6.74262 21.52238 0.161423 -0.061624 -0.027384 2.39576 5.20049 23.58092 -0.089227 -0.070413 0.015225 2.35735 2.68149 18.99690 0.082097 -0.027697 -0.051958 6.00100 0.25019 23.58092 -0.089227 -0.070413 0.015225 5.96259 7.63179 18.99690 0.082097 -0.027697 -0.051958 0.34753 0.21738 23.60842 0.000031 -0.011610 -0.085380 0.38715 7.70647 18.93588 -0.111374 -0.024260 -0.031547 3.95276 5.16767 23.60842 0.000031 -0.011610 -0.085380 3.99239 2.75618 18.93588 -0.111374 -0.024260 -0.031547 ----------------------------------------------------------------------------------- total drift: 0.000696 -0.000931 -0.002756 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4352847747 eV energy without entropy= -501.3764774665 energy(sigma->0) = -501.40588112 d Force = 0.1404437E-01[ 0.155E-04, 0.281E-01] d Energy = 0.1407112E-01-0.267E-04 d Force =-0.4318522E+01[-0.430E+01,-0.433E+01] d Ewald =-0.4318536E+01 0.141E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4045754E-01 (-0.8754269E+00) number of electron 320.0000017 magnetization augmentation part 24.2695569 magnetization free energy = -0.496519944157E+03 energy without entropy= -0.496460694769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1613215E-01 (-0.1886403E-01) number of electron 320.0000017 magnetization augmentation part 24.2704423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7783 0.7783 free energy = -0.496536076312E+03 energy without entropy= -0.496477514445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9707103E-03 (-0.1793943E-02) number of electron 320.0000017 magnetization augmentation part 24.2747575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6599 0.9100 0.4098 free energy = -0.496535105601E+03 energy without entropy= -0.496477423443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1090915E-01 (-0.6322441E-02) number of electron 320.0000016 magnetization augmentation part 24.2192630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5345 1.0160 0.5270 0.0605 free energy = -0.496546014750E+03 energy without entropy= -0.496489108523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1106603E-01 (-0.7198781E-03) number of electron 320.0000017 magnetization augmentation part 24.2944903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4926 1.0688 0.6195 0.2256 0.0564 free energy = -0.496534948722E+03 energy without entropy= -0.496481431912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3544247E-02 (-0.9726953E-03) number of electron 320.0000016 magnetization augmentation part 24.2167705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.6295 1.0159 0.4177 0.0587 0.0518 free energy = -0.496538492969E+03 energy without entropy= -0.496475022984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4597587E-02 (-0.5521601E-03) number of electron 320.0000017 magnetization augmentation part 24.2755664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 2.2044 0.9573 0.9573 0.4109 0.0585 0.0508 free energy = -0.496533895383E+03 energy without entropy= -0.496476232924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2094004E-04 (-0.5259341E-04) number of electron 320.0000017 magnetization augmentation part 24.2689226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 2.2560 1.0438 1.0438 0.6773 0.4132 0.0585 0.0508 free energy = -0.496533874443E+03 energy without entropy= -0.496475098262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5629576E-05 (-0.5489082E-05) number of electron 320.0000017 magnetization augmentation part 24.2689226 magnetization free energy = -0.496533868813E+03 energy without entropy= -0.496475023742E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2621 2 -41.2621 3 -44.5507 4 -44.5507 5 -99.3608 6 -96.3534 7 -99.3608 8 -96.3529 9 -79.1145 10 -76.1983 11 -79.1145 12 -76.1985 13 -79.1665 14 -76.0359 15 -79.1665 16 -76.0359 17 -78.7380 18 -76.2990 19 -78.7380 20 -76.2986 21 -78.9832 22 -76.3322 23 -78.9831 24 -76.3322 25 -78.1617 26 -76.7660 27 -78.1617 28 -76.7660 29 -78.1628 30 -76.5881 31 -78.1628 32 -76.5880 33 -77.5301 34 -77.3988 35 -77.5301 36 -77.3988 37 -80.0955 38 -81.8491 39 -80.0955 40 -81.8491 41 -80.0710 42 -80.9281 43 -80.0710 44 -80.9281 45 -81.6904 46 -79.6412 47 -81.6904 48 -79.6412 49 -42.0936 50 -39.8579 51 -42.0936 52 -39.8578 53 -41.8721 54 -40.0205 55 -41.8721 56 -40.0205 57 -41.7927 58 -39.8270 59 -41.7927 60 -39.8270 61 -42.0103 62 -39.9669 63 -42.0103 64 -39.9667 65 -41.6382 66 -40.3498 67 -41.6381 68 -40.3497 69 -40.4661 70 -41.3477 71 -40.4661 72 -41.3478 73 -43.0519 74 -45.3688 75 -43.0518 76 -45.3688 77 -42.7835 78 -45.4436 79 -42.7835 80 -45.4436 81 -42.8805 82 -44.8397 83 -42.8805 84 -44.8397 85 -43.9652 86 -43.9326 87 -43.9652 88 -43.9326 89 -45.3929 90 -42.9628 91 -45.3929 92 -42.9628 93 -45.3720 94 -42.7969 95 -45.3720 96 -42.7969 E-fermi : -2.3146 XC(G=0): -4.4145 alpha+bet : -3.1374 Fermi energy: -2.3146348054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7044 2.00000 2 -27.6918 2.00000 3 -26.4855 2.00000 4 -26.4543 2.00000 5 -26.2947 2.00000 6 -26.2684 2.00000 7 -25.5175 2.00000 8 -25.5139 2.00000 9 -24.7679 2.00000 10 -24.7540 2.00000 11 -24.7411 2.00000 12 -24.7182 2.00000 13 -24.5586 2.00000 14 -24.5539 2.00000 15 -24.2420 2.00000 16 -24.2256 2.00000 17 -23.6236 2.00000 18 -23.6045 2.00000 19 -23.5803 2.00000 20 -23.5177 2.00000 21 -23.4559 2.00000 22 -23.3764 2.00000 23 -22.9303 2.00000 24 -22.8661 2.00000 25 -22.8363 2.00000 26 -22.8237 2.00000 27 -22.1975 2.00000 28 -22.1971 2.00000 29 -21.9874 2.00000 30 -21.9868 2.00000 31 -21.4547 2.00000 32 -21.3552 2.00000 33 -21.2581 2.00000 34 -21.2067 2.00000 35 -20.6787 2.00000 36 -20.6663 2.00000 37 -20.5989 2.00000 38 -20.5705 2.00000 39 -20.4050 2.00000 40 -20.2813 2.00000 41 -14.2659 2.00000 42 -14.2430 2.00000 43 -14.1373 2.00000 44 -14.1140 2.00000 45 -14.0601 2.00000 46 -13.7942 2.00000 47 -13.3134 2.00000 48 -13.3015 2.00000 49 -12.8673 2.00000 50 -12.8659 2.00000 51 -12.7932 2.00000 52 -12.6465 2.00000 53 -12.4415 2.00000 54 -12.1411 2.00000 55 -11.6927 2.00000 56 -11.4858 2.00000 57 -11.3831 2.00000 58 -11.2634 2.00000 59 -11.1444 2.00000 60 -11.1046 2.00000 61 -10.9569 2.00000 62 -10.9200 2.00000 63 -10.8993 2.00000 64 -10.8762 2.00000 65 -10.8090 2.00000 66 -10.7700 2.00000 67 -10.6762 2.00000 68 -10.5458 2.00000 69 -10.3913 2.00000 70 -10.2463 2.00000 71 -10.2253 2.00000 72 -10.0681 2.00000 73 -10.0216 2.00000 74 -9.9994 2.00000 75 -9.9614 2.00000 76 -9.9119 2.00000 77 -9.8527 2.00000 78 -9.6695 2.00000 79 -9.6229 2.00000 80 -9.5781 2.00000 81 -9.5204 2.00000 82 -9.3681 2.00000 83 -9.3226 2.00000 84 -9.0997 2.00000 85 -9.0341 2.00000 86 -8.8979 2.00000 87 -8.8022 2.00000 88 -8.7753 2.00000 89 -8.3833 2.00000 90 -8.3450 2.00000 91 -8.3307 2.00000 92 -8.2034 2.00000 93 -8.0761 2.00000 94 -8.0695 2.00000 95 -8.0242 2.00000 96 -7.9285 2.00000 97 -7.9025 2.00000 98 -7.7620 2.00000 99 -7.7467 2.00000 100 -7.7104 2.00000 101 -7.5791 2.00000 102 -7.5493 2.00000 103 -7.4999 2.00000 104 -7.4317 2.00000 105 -7.3946 2.00000 106 -7.3508 2.00000 107 -7.3236 2.00000 108 -7.3158 2.00000 109 -7.3107 2.00000 110 -7.1758 2.00000 111 -7.1687 2.00000 112 -7.0893 2.00000 113 -7.0387 2.00000 114 -7.0272 2.00000 115 -6.9318 2.00000 116 -6.8834 2.00000 117 -6.8787 2.00000 118 -6.7824 2.00000 119 -6.6459 2.00000 120 -6.6138 2.00000 121 -6.5759 2.00000 122 -6.5633 2.00000 123 -6.4490 2.00000 124 -6.3538 2.00000 125 -6.1338 2.00000 126 -5.9793 2.00000 127 -5.5156 2.00000 128 -5.5146 2.00000 129 -5.3862 2.00000 130 -5.3693 2.00000 131 -5.2915 2.00000 132 -5.2801 2.00000 133 -5.2312 2.00000 134 -5.2167 2.00000 135 -5.0905 2.00000 136 -5.0004 2.00000 137 -4.8969 2.00000 138 -4.6663 2.00000 139 -4.6316 2.00000 140 -4.5903 2.00000 141 -4.5591 2.00000 142 -4.4402 2.00000 143 -4.3218 2.00000 144 -4.2449 2.00000 145 -4.2016 2.00000 146 -4.1729 2.00000 147 -4.1494 2.00000 148 -4.0748 2.00000 149 -4.0273 2.00000 150 -4.0254 2.00000 151 -3.8891 2.00000 152 -3.8792 2.00000 153 -3.4405 2.00000 154 -3.4355 2.00000 155 -2.6899 2.00000 156 -2.6227 2.00000 157 -2.5708 2.00000 158 -2.4679 1.99999 159 -2.4166 1.99608 160 -2.3467 1.63483 161 -2.3228 1.18249 162 -1.4073 0.00000 163 -1.2091 0.00000 164 -0.2887 0.00000 165 0.0744 0.00000 166 0.7115 0.00000 167 0.8040 0.00000 168 0.8975 0.00000 169 1.2914 0.00000 170 1.3721 0.00000 171 1.4849 0.00000 172 1.9714 0.00000 173 1.9787 0.00000 174 2.2878 0.00000 175 2.3378 0.00000 176 2.4947 0.00000 177 2.5766 0.00000 178 2.6674 0.00000 179 3.0204 0.00000 180 3.1055 0.00000 181 3.1564 0.00000 182 3.1755 0.00000 183 3.2960 0.00000 184 3.3924 0.00000 185 3.5380 0.00000 186 3.5865 0.00000 187 3.6734 0.00000 188 3.6823 0.00000 189 3.8152 0.00000 190 3.8824 0.00000 191 3.9770 0.00000 192 3.9967 0.00000 193 4.0104 0.00000 194 4.1396 0.00000 195 4.2443 0.00000 196 4.2979 0.00000 197 4.3128 0.00000 198 4.3369 0.00000 199 4.3957 0.00000 200 4.4687 0.00000 201 4.5215 0.00000 202 4.5320 0.00000 203 4.7290 0.00000 204 4.8338 0.00000 205 4.9542 0.00000 206 4.9763 0.00000 207 5.0502 0.00000 208 5.0616 0.00000 209 5.1155 0.00000 210 5.2221 0.00000 211 5.2624 0.00000 212 5.2897 0.00000 213 5.4381 0.00000 214 5.4518 0.00000 215 5.4779 0.00000 216 5.5704 0.00000 217 5.5945 0.00000 218 5.6982 0.00000 219 5.6991 0.00000 220 5.7682 0.00000 221 5.8025 0.00000 222 5.8045 0.00000 223 5.9077 0.00000 224 5.9202 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6991 2.00000 2 -27.6928 2.00000 3 -26.4772 2.00000 4 -26.4615 2.00000 5 -26.2882 2.00000 6 -26.2750 2.00000 7 -25.5177 2.00000 8 -25.5159 2.00000 9 -24.7506 2.00000 10 -24.7441 2.00000 11 -24.7262 2.00000 12 -24.6971 2.00000 13 -24.6060 2.00000 14 -24.6039 2.00000 15 -24.2669 2.00000 16 -24.2657 2.00000 17 -23.5990 2.00000 18 -23.5924 2.00000 19 -23.5396 2.00000 20 -23.4856 2.00000 21 -23.4355 2.00000 22 -23.3801 2.00000 23 -22.9563 2.00000 24 -22.9295 2.00000 25 -22.7968 2.00000 26 -22.7840 2.00000 27 -22.1969 2.00000 28 -22.1969 2.00000 29 -21.9907 2.00000 30 -21.9904 2.00000 31 -21.4177 2.00000 32 -21.3616 2.00000 33 -21.2586 2.00000 34 -21.2400 2.00000 35 -20.6706 2.00000 36 -20.6583 2.00000 37 -20.6162 2.00000 38 -20.5930 2.00000 39 -20.3563 2.00000 40 -20.2980 2.00000 41 -14.2494 2.00000 42 -14.2353 2.00000 43 -14.1665 2.00000 44 -14.1242 2.00000 45 -14.0825 2.00000 46 -14.0106 2.00000 47 -13.3173 2.00000 48 -13.3119 2.00000 49 -12.9534 2.00000 50 -12.9031 2.00000 51 -12.7235 2.00000 52 -12.5902 2.00000 53 -12.3273 2.00000 54 -12.0087 2.00000 55 -11.6140 2.00000 56 -11.4821 2.00000 57 -11.4219 2.00000 58 -11.3978 2.00000 59 -11.0697 2.00000 60 -11.0574 2.00000 61 -11.0002 2.00000 62 -10.9138 2.00000 63 -10.8391 2.00000 64 -10.7790 2.00000 65 -10.7601 2.00000 66 -10.7295 2.00000 67 -10.6140 2.00000 68 -10.5467 2.00000 69 -10.3988 2.00000 70 -10.3033 2.00000 71 -10.2374 2.00000 72 -10.2230 2.00000 73 -10.0054 2.00000 74 -10.0001 2.00000 75 -9.9143 2.00000 76 -9.8554 2.00000 77 -9.8076 2.00000 78 -9.7722 2.00000 79 -9.6496 2.00000 80 -9.5876 2.00000 81 -9.4498 2.00000 82 -9.3014 2.00000 83 -9.2106 2.00000 84 -9.0911 2.00000 85 -9.0539 2.00000 86 -8.9921 2.00000 87 -8.8286 2.00000 88 -8.8140 2.00000 89 -8.3784 2.00000 90 -8.3466 2.00000 91 -8.3091 2.00000 92 -8.2326 2.00000 93 -8.0710 2.00000 94 -8.0632 2.00000 95 -7.9900 2.00000 96 -7.9467 2.00000 97 -7.9125 2.00000 98 -7.8478 2.00000 99 -7.7949 2.00000 100 -7.7197 2.00000 101 -7.6833 2.00000 102 -7.5931 2.00000 103 -7.4697 2.00000 104 -7.4522 2.00000 105 -7.4265 2.00000 106 -7.3970 2.00000 107 -7.2925 2.00000 108 -7.2672 2.00000 109 -7.2309 2.00000 110 -7.1923 2.00000 111 -7.1751 2.00000 112 -7.1391 2.00000 113 -7.0081 2.00000 114 -6.9514 2.00000 115 -6.9022 2.00000 116 -6.8780 2.00000 117 -6.8520 2.00000 118 -6.7979 2.00000 119 -6.6489 2.00000 120 -6.6478 2.00000 121 -6.5966 2.00000 122 -6.5895 2.00000 123 -6.4134 2.00000 124 -6.3733 2.00000 125 -6.0959 2.00000 126 -6.0063 2.00000 127 -5.6191 2.00000 128 -5.6112 2.00000 129 -5.4146 2.00000 130 -5.3677 2.00000 131 -5.2674 2.00000 132 -5.2632 2.00000 133 -5.2441 2.00000 134 -5.2374 2.00000 135 -5.0533 2.00000 136 -5.0102 2.00000 137 -4.7920 2.00000 138 -4.7387 2.00000 139 -4.6548 2.00000 140 -4.6178 2.00000 141 -4.5404 2.00000 142 -4.4910 2.00000 143 -4.3249 2.00000 144 -4.2772 2.00000 145 -4.2137 2.00000 146 -4.2135 2.00000 147 -4.1454 2.00000 148 -4.1257 2.00000 149 -4.0075 2.00000 150 -3.9993 2.00000 151 -3.8259 2.00000 152 -3.8244 2.00000 153 -3.4522 2.00000 154 -3.4451 2.00000 155 -2.6093 2.00000 156 -2.5820 2.00000 157 -2.4456 1.99979 158 -2.4209 1.99736 159 -2.3519 1.70764 160 -2.3400 1.52628 161 -2.3163 1.03692 162 -1.4754 0.00000 163 -1.0237 0.00000 164 -0.4717 0.00000 165 -0.3136 0.00000 166 0.1535 0.00000 167 0.5236 0.00000 168 1.1429 0.00000 169 1.4677 0.00000 170 1.6736 0.00000 171 1.9103 0.00000 172 1.9704 0.00000 173 2.4575 0.00000 174 2.4634 0.00000 175 2.5096 0.00000 176 2.5928 0.00000 177 2.7882 0.00000 178 2.8215 0.00000 179 2.9206 0.00000 180 2.9470 0.00000 181 3.1258 0.00000 182 3.1608 0.00000 183 3.4251 0.00000 184 3.4347 0.00000 185 3.5553 0.00000 186 3.5608 0.00000 187 3.5919 0.00000 188 3.7215 0.00000 189 3.7779 0.00000 190 3.7871 0.00000 191 3.8918 0.00000 192 3.9921 0.00000 193 4.0182 0.00000 194 4.0834 0.00000 195 4.1870 0.00000 196 4.1875 0.00000 197 4.3245 0.00000 198 4.3823 0.00000 199 4.3962 0.00000 200 4.4959 0.00000 201 4.5365 0.00000 202 4.5476 0.00000 203 4.6728 0.00000 204 4.7207 0.00000 205 4.7220 0.00000 206 4.8029 0.00000 207 4.9181 0.00000 208 5.0225 0.00000 209 5.1888 0.00000 210 5.2151 0.00000 211 5.2619 0.00000 212 5.2764 0.00000 213 5.3656 0.00000 214 5.3867 0.00000 215 5.5190 0.00000 216 5.5934 0.00000 217 5.6024 0.00000 218 5.6302 0.00000 219 5.7188 0.00000 220 5.7522 0.00000 221 5.7877 0.00000 222 5.8652 0.00000 223 5.8669 0.00000 224 5.9642 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6981 2.00000 2 -27.6981 2.00000 3 -26.4710 2.00000 4 -26.4710 2.00000 5 -26.2805 2.00000 6 -26.2805 2.00000 7 -25.5158 2.00000 8 -25.5158 2.00000 9 -24.7477 2.00000 10 -24.7475 2.00000 11 -24.7422 2.00000 12 -24.7422 2.00000 13 -24.5568 2.00000 14 -24.5568 2.00000 15 -24.2341 2.00000 16 -24.2341 2.00000 17 -23.6091 2.00000 18 -23.6091 2.00000 19 -23.5718 2.00000 20 -23.5718 2.00000 21 -23.3965 2.00000 22 -23.3965 2.00000 23 -22.9000 2.00000 24 -22.9000 2.00000 25 -22.8300 2.00000 26 -22.8300 2.00000 27 -22.1971 2.00000 28 -22.1971 2.00000 29 -21.9874 2.00000 30 -21.9874 2.00000 31 -21.4053 2.00000 32 -21.4053 2.00000 33 -21.2345 2.00000 34 -21.2344 2.00000 35 -20.6731 2.00000 36 -20.6730 2.00000 37 -20.5870 2.00000 38 -20.5869 2.00000 39 -20.3378 2.00000 40 -20.3376 2.00000 41 -14.2556 2.00000 42 -14.2556 2.00000 43 -14.1217 2.00000 44 -14.1217 2.00000 45 -13.9426 2.00000 46 -13.9426 2.00000 47 -13.3073 2.00000 48 -13.3073 2.00000 49 -12.9010 2.00000 50 -12.9010 2.00000 51 -12.6665 2.00000 52 -12.6665 2.00000 53 -12.3095 2.00000 54 -12.3095 2.00000 55 -11.5624 2.00000 56 -11.5624 2.00000 57 -11.2735 2.00000 58 -11.2735 2.00000 59 -11.2090 2.00000 60 -11.2090 2.00000 61 -10.9568 2.00000 62 -10.9568 2.00000 63 -10.8620 2.00000 64 -10.8620 2.00000 65 -10.8215 2.00000 66 -10.8215 2.00000 67 -10.5353 2.00000 68 -10.5353 2.00000 69 -10.3894 2.00000 70 -10.3894 2.00000 71 -10.1642 2.00000 72 -10.1642 2.00000 73 -10.0347 2.00000 74 -10.0347 2.00000 75 -9.8980 2.00000 76 -9.8980 2.00000 77 -9.7334 2.00000 78 -9.7334 2.00000 79 -9.5046 2.00000 80 -9.5046 2.00000 81 -9.4617 2.00000 82 -9.4617 2.00000 83 -9.2436 2.00000 84 -9.2435 2.00000 85 -9.0558 2.00000 86 -9.0558 2.00000 87 -8.8047 2.00000 88 -8.8047 2.00000 89 -8.3449 2.00000 90 -8.3449 2.00000 91 -8.2419 2.00000 92 -8.2419 2.00000 93 -8.0081 2.00000 94 -8.0081 2.00000 95 -7.9102 2.00000 96 -7.9101 2.00000 97 -7.8113 2.00000 98 -7.8113 2.00000 99 -7.7114 2.00000 100 -7.7113 2.00000 101 -7.6568 2.00000 102 -7.6568 2.00000 103 -7.4935 2.00000 104 -7.4935 2.00000 105 -7.4071 2.00000 106 -7.4071 2.00000 107 -7.2975 2.00000 108 -7.2975 2.00000 109 -7.2441 2.00000 110 -7.2441 2.00000 111 -7.1839 2.00000 112 -7.1839 2.00000 113 -7.0353 2.00000 114 -7.0353 2.00000 115 -6.9206 2.00000 116 -6.9206 2.00000 117 -6.7909 2.00000 118 -6.7909 2.00000 119 -6.6432 2.00000 120 -6.6432 2.00000 121 -6.5776 2.00000 122 -6.5776 2.00000 123 -6.3447 2.00000 124 -6.3446 2.00000 125 -6.0696 2.00000 126 -6.0695 2.00000 127 -5.5135 2.00000 128 -5.5134 2.00000 129 -5.3557 2.00000 130 -5.3557 2.00000 131 -5.3030 2.00000 132 -5.3030 2.00000 133 -5.2387 2.00000 134 -5.2387 2.00000 135 -5.0766 2.00000 136 -5.0766 2.00000 137 -4.7375 2.00000 138 -4.7374 2.00000 139 -4.5849 2.00000 140 -4.5849 2.00000 141 -4.5129 2.00000 142 -4.5129 2.00000 143 -4.2838 2.00000 144 -4.2837 2.00000 145 -4.2021 2.00000 146 -4.2020 2.00000 147 -4.1336 2.00000 148 -4.1336 2.00000 149 -4.0278 2.00000 150 -4.0278 2.00000 151 -3.8703 2.00000 152 -3.8703 2.00000 153 -3.4364 2.00000 154 -3.4363 2.00000 155 -2.5926 2.00000 156 -2.5925 2.00000 157 -2.4406 1.99963 158 -2.4406 1.99963 159 -2.3403 1.53231 160 -2.3403 1.53171 161 -2.2964 0.60515 162 -2.2964 0.60514 163 -0.3069 0.00000 164 -0.3069 0.00000 165 0.2649 0.00000 166 0.2649 0.00000 167 0.7841 0.00000 168 0.7841 0.00000 169 1.2190 0.00000 170 1.2190 0.00000 171 1.5485 0.00000 172 1.5485 0.00000 173 2.3191 0.00000 174 2.3191 0.00000 175 2.3982 0.00000 176 2.3982 0.00000 177 2.9067 0.00000 178 2.9067 0.00000 179 3.0541 0.00000 180 3.0541 0.00000 181 3.1782 0.00000 182 3.1782 0.00000 183 3.3126 0.00000 184 3.3126 0.00000 185 3.5527 0.00000 186 3.5528 0.00000 187 3.6782 0.00000 188 3.6783 0.00000 189 3.7847 0.00000 190 3.7847 0.00000 191 3.9376 0.00000 192 3.9376 0.00000 193 4.1140 0.00000 194 4.1140 0.00000 195 4.2392 0.00000 196 4.2392 0.00000 197 4.3569 0.00000 198 4.3569 0.00000 199 4.4698 0.00000 200 4.4698 0.00000 201 4.5711 0.00000 202 4.5712 0.00000 203 4.7568 0.00000 204 4.7568 0.00000 205 4.8563 0.00000 206 4.8563 0.00000 207 5.0592 0.00000 208 5.0593 0.00000 209 5.1582 0.00000 210 5.1583 0.00000 211 5.2101 0.00000 212 5.2101 0.00000 213 5.3668 0.00000 214 5.3668 0.00000 215 5.4506 0.00000 216 5.4506 0.00000 217 5.5361 0.00000 218 5.5361 0.00000 219 5.6835 0.00000 220 5.6835 0.00000 221 5.8016 0.00000 222 5.8017 0.00000 223 5.8792 0.00000 224 5.8793 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6978 2.00000 2 -27.6942 2.00000 3 -26.4797 2.00000 4 -26.4579 2.00000 5 -26.2956 2.00000 6 -26.2689 2.00000 7 -25.5176 2.00000 8 -25.5163 2.00000 9 -24.7476 2.00000 10 -24.7471 2.00000 11 -24.7134 2.00000 12 -24.7127 2.00000 13 -24.6259 2.00000 14 -24.5773 2.00000 15 -24.2775 2.00000 16 -24.2581 2.00000 17 -23.6096 2.00000 18 -23.5836 2.00000 19 -23.5291 2.00000 20 -23.5084 2.00000 21 -23.4215 2.00000 22 -23.3802 2.00000 23 -22.9446 2.00000 24 -22.9418 2.00000 25 -22.7936 2.00000 26 -22.7872 2.00000 27 -22.1986 2.00000 28 -22.1948 2.00000 29 -21.9937 2.00000 30 -21.9886 2.00000 31 -21.4064 2.00000 32 -21.3687 2.00000 33 -21.2728 2.00000 34 -21.2280 2.00000 35 -20.6680 2.00000 36 -20.6591 2.00000 37 -20.6273 2.00000 38 -20.5854 2.00000 39 -20.3579 2.00000 40 -20.2958 2.00000 41 -14.2594 2.00000 42 -14.2503 2.00000 43 -14.1565 2.00000 44 -14.1073 2.00000 45 -14.1047 2.00000 46 -13.9810 2.00000 47 -13.3332 2.00000 48 -13.3005 2.00000 49 -12.9747 2.00000 50 -12.8658 2.00000 51 -12.7131 2.00000 52 -12.6721 2.00000 53 -12.2958 2.00000 54 -11.9560 2.00000 55 -11.5351 2.00000 56 -11.5255 2.00000 57 -11.3719 2.00000 58 -11.3052 2.00000 59 -11.3031 2.00000 60 -11.1616 2.00000 61 -11.0073 2.00000 62 -10.9687 2.00000 63 -10.8385 2.00000 64 -10.8016 2.00000 65 -10.7411 2.00000 66 -10.6547 2.00000 67 -10.5022 2.00000 68 -10.5002 2.00000 69 -10.4131 2.00000 70 -10.3207 2.00000 71 -10.2759 2.00000 72 -10.1769 2.00000 73 -10.0153 2.00000 74 -9.9907 2.00000 75 -9.8866 2.00000 76 -9.8648 2.00000 77 -9.8516 2.00000 78 -9.7680 2.00000 79 -9.5966 2.00000 80 -9.4527 2.00000 81 -9.3799 2.00000 82 -9.3716 2.00000 83 -9.2544 2.00000 84 -9.1925 2.00000 85 -9.1217 2.00000 86 -9.0918 2.00000 87 -8.9104 2.00000 88 -8.7143 2.00000 89 -8.3903 2.00000 90 -8.3326 2.00000 91 -8.3304 2.00000 92 -8.1665 2.00000 93 -8.0062 2.00000 94 -7.9913 2.00000 95 -7.9447 2.00000 96 -7.9266 2.00000 97 -7.8646 2.00000 98 -7.8407 2.00000 99 -7.8165 2.00000 100 -7.7353 2.00000 101 -7.6429 2.00000 102 -7.5987 2.00000 103 -7.5820 2.00000 104 -7.5127 2.00000 105 -7.4031 2.00000 106 -7.3641 2.00000 107 -7.2993 2.00000 108 -7.2898 2.00000 109 -7.2708 2.00000 110 -7.2308 2.00000 111 -7.1634 2.00000 112 -7.0992 2.00000 113 -6.9966 2.00000 114 -6.9872 2.00000 115 -6.9286 2.00000 116 -6.9155 2.00000 117 -6.8511 2.00000 118 -6.7541 2.00000 119 -6.6712 2.00000 120 -6.6542 2.00000 121 -6.6292 2.00000 122 -6.5866 2.00000 123 -6.3351 2.00000 124 -6.3146 2.00000 125 -6.1074 2.00000 126 -6.0788 2.00000 127 -5.6264 2.00000 128 -5.5996 2.00000 129 -5.3645 2.00000 130 -5.3534 2.00000 131 -5.3277 2.00000 132 -5.2584 2.00000 133 -5.2442 2.00000 134 -5.2364 2.00000 135 -5.0473 2.00000 136 -4.9726 2.00000 137 -4.8357 2.00000 138 -4.7373 2.00000 139 -4.6260 2.00000 140 -4.5833 2.00000 141 -4.5330 2.00000 142 -4.4920 2.00000 143 -4.3856 2.00000 144 -4.2851 2.00000 145 -4.2236 2.00000 146 -4.2000 2.00000 147 -4.1598 2.00000 148 -4.1367 2.00000 149 -4.0120 2.00000 150 -3.9674 2.00000 151 -3.8272 2.00000 152 -3.8246 2.00000 153 -3.4458 2.00000 154 -3.4448 2.00000 155 -2.6188 2.00000 156 -2.5809 2.00000 157 -2.4440 1.99975 158 -2.4163 1.99598 159 -2.3454 1.61610 160 -2.3429 1.57671 161 -1.9867 0.00000 162 -1.9525 0.00000 163 -0.9789 0.00000 164 -0.7895 0.00000 165 0.1314 0.00000 166 0.2614 0.00000 167 0.9128 0.00000 168 1.0926 0.00000 169 1.6042 0.00000 170 1.6513 0.00000 171 1.7743 0.00000 172 1.8626 0.00000 173 2.0075 0.00000 174 2.1296 0.00000 175 2.4631 0.00000 176 2.5196 0.00000 177 2.6332 0.00000 178 2.7923 0.00000 179 2.8548 0.00000 180 2.9277 0.00000 181 3.2545 0.00000 182 3.2644 0.00000 183 3.3919 0.00000 184 3.4365 0.00000 185 3.6058 0.00000 186 3.6571 0.00000 187 3.6971 0.00000 188 3.7773 0.00000 189 3.8077 0.00000 190 3.8210 0.00000 191 3.8988 0.00000 192 3.9856 0.00000 193 4.0340 0.00000 194 4.0749 0.00000 195 4.1790 0.00000 196 4.3254 0.00000 197 4.4271 0.00000 198 4.4619 0.00000 199 4.4905 0.00000 200 4.5510 0.00000 201 4.5951 0.00000 202 4.6512 0.00000 203 4.7525 0.00000 204 4.7619 0.00000 205 4.8393 0.00000 206 4.8934 0.00000 207 4.9337 0.00000 208 5.0267 0.00000 209 5.1132 0.00000 210 5.1510 0.00000 211 5.2145 0.00000 212 5.2265 0.00000 213 5.3691 0.00000 214 5.4279 0.00000 215 5.4688 0.00000 216 5.4926 0.00000 217 5.5544 0.00000 218 5.6570 0.00000 219 5.6647 0.00000 220 5.7425 0.00000 221 5.7905 0.00000 222 5.8537 0.00000 223 5.8661 0.00000 224 5.8950 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 -0.001 0.000 0.006 -0.001 9.671 30.906 0.001 0.012 -0.003 0.002 0.025 -0.005 0.000 0.001 6.932 0.001 -0.001 10.359 0.001 -0.001 0.002 0.012 0.001 6.932 0.000 0.001 10.359 0.000 -0.001 -0.003 -0.001 0.000 6.932 -0.001 0.000 10.358 0.000 0.002 10.359 0.001 -0.001 14.565 0.002 -0.002 0.006 0.025 0.001 10.359 0.000 0.002 14.565 0.000 -0.001 -0.005 -0.001 0.000 10.358 -0.002 0.000 14.563 -0.001 -0.001 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.007 0.001 0.000 0.008 0.001 0.000 0.000 0.000 -0.000 0.009 0.000 -0.000 0.010 0.000 0.000 0.000 0.000 -0.002 0.009 0.000 -0.003 0.010 -0.000 -0.001 -0.000 0.001 -0.002 -0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.891 -0.044 -0.002 -0.039 0.010 -0.000 0.005 -0.002 0.006 0.007 -0.004 0.002 0.010 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.002 -0.000 0.100 0.002 0.003 -0.011 -0.000 -0.000 -0.005 0.002 -0.002 -0.000 -0.007 -0.039 0.001 0.002 0.102 0.001 -0.000 -0.011 -0.000 -0.001 -0.002 -0.001 0.013 -0.010 0.010 -0.001 0.003 0.001 0.112 -0.000 -0.000 -0.012 -0.005 -0.000 0.008 -0.019 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 -0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.002 0.000 -0.000 -0.000 -0.012 0.000 -0.000 0.001 0.000 -0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.001 -0.005 0.001 0.000 0.000 0.018 0.006 0.003 0.010 0.012 0.007 -0.000 0.002 -0.002 -0.000 -0.000 0.000 -0.000 0.006 0.012 0.003 0.005 0.013 -0.004 0.000 -0.002 -0.001 0.008 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.011 0.002 -0.000 -0.000 0.013 -0.019 -0.000 -0.002 0.002 0.010 0.005 -0.010 0.043 -0.000 0.010 -0.000 -0.007 -0.010 0.004 0.001 0.001 -0.001 0.012 0.013 0.011 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289834 Edisp (eV): -4.95688 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77744.86981 77742.01089-84110.79889 -270.85531 1052.11077 435.27568 Hartree 82652.50298 82899.52478-76871.91185 -145.06603 494.77612 219.80364 E(xc) -1467.74516 -1469.78398 -1470.15969 -0.78441 3.14224 1.00650 Local ************************156708.57343 388.12916 -1402.46807 -594.46141 n-local -844.63971 -844.79368 -848.72142 0.07235 5.38815 0.75002 augment 207.27437 214.20881 214.14912 1.77791 -9.56333 -4.01536 Kinetic 6064.59244 6161.58687 6164.61399 26.43463 -142.68955 -57.50265 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70688 -6.93290 -6.05308 0.04117 0.26759 0.02344 ------------------------------------------------------------------------------------- Total -0.23786 -1.79552 -7.56975 -0.25052 0.96390 0.87985 in kB -0.20532 -1.54990 -6.53423 -0.21625 0.83204 0.75949 external pressure = -2.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.107E+01 -.386E+01 0.145E+03 -.771E+00 0.377E+01 -.146E+03 -.357E+00 0.375E-01 0.132E+01 0.625E-04 -.138E-03 -.734E-02 0.107E+01 -.386E+01 0.145E+03 -.771E+00 0.377E+01 -.146E+03 -.357E+00 0.375E-01 0.132E+01 -.153E-03 0.231E-03 -.728E-02 -.139E+01 0.113E+01 -.281E+03 0.989E+00 -.720E+00 0.279E+03 0.365E+00 -.469E+00 0.211E+01 0.141E-03 -.508E-03 0.538E-02 -.139E+01 0.113E+01 -.281E+03 0.989E+00 -.720E+00 0.279E+03 0.365E+00 -.469E+00 0.211E+01 0.141E-03 -.501E-03 0.537E-02 -.336E+00 -.106E+02 -.266E+03 -.518E+00 0.111E+02 0.262E+03 0.926E+00 -.402E+00 0.361E+01 0.132E-02 -.128E-04 -.594E-02 0.399E+01 0.935E+01 0.992E+03 -.491E+01 -.102E+02 -.997E+03 0.105E+01 0.926E+00 0.481E+01 -.681E-02 0.230E-02 -.905E-03 -.336E+00 -.106E+02 -.266E+03 -.518E+00 0.111E+02 0.262E+03 0.926E+00 -.402E+00 0.361E+01 0.134E-02 0.673E-04 -.592E-02 0.399E+01 0.935E+01 0.992E+03 -.491E+01 -.102E+02 -.997E+03 0.105E+01 0.926E+00 0.481E+01 -.453E-02 0.296E-02 -.156E-02 -.141E+03 0.131E+03 -.373E+03 0.169E+03 -.157E+03 0.380E+03 -.281E+02 0.261E+02 -.762E+01 -.166E-02 0.115E-02 0.476E-02 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.197E+03 -.112E+04 0.327E+02 -.306E+02 0.139E+02 0.352E-02 0.154E-02 0.854E-02 -.141E+03 0.131E+03 -.373E+03 0.169E+03 -.157E+03 0.380E+03 -.281E+02 0.261E+02 -.762E+01 -.166E-02 0.111E-02 0.475E-02 0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.197E+03 -.112E+04 0.327E+02 -.306E+02 0.139E+02 -.990E-03 0.438E-02 0.707E-02 0.378E+01 -.141E+03 -.659E+03 -.367E+01 0.167E+03 0.686E+03 -.174E+00 -.256E+02 -.274E+02 -.835E-03 -.235E-02 0.834E-02 -.905E+01 0.211E+03 0.127E+04 0.109E+02 -.247E+03 -.131E+04 -.185E+01 0.360E+02 0.381E+02 0.159E-02 -.193E-02 0.473E-02 0.378E+01 -.141E+03 -.659E+03 -.367E+01 0.167E+03 0.686E+03 -.174E+00 -.256E+02 -.274E+02 -.842E-03 -.230E-02 0.830E-02 -.905E+01 0.211E+03 0.127E+04 0.109E+02 -.247E+03 -.131E+04 -.185E+01 0.360E+02 0.381E+02 0.191E-02 0.242E-02 0.822E-02 -.597E+02 -.110E+03 0.245E+03 0.700E+02 0.128E+03 -.287E+03 -.104E+02 -.185E+02 0.421E+02 -.487E-03 0.740E-03 -.933E-02 0.662E+02 0.112E+03 0.548E+03 -.741E+02 -.128E+03 -.516E+03 0.805E+01 0.155E+02 -.317E+02 -.560E-03 0.288E-02 -.295E-02 -.597E+02 -.110E+03 0.245E+03 0.700E+02 0.128E+03 -.287E+03 -.104E+02 -.185E+02 0.421E+02 -.352E-03 0.924E-03 -.931E-02 0.662E+02 0.112E+03 0.548E+03 -.741E+02 -.128E+03 -.516E+03 0.805E+01 0.155E+02 -.317E+02 0.872E-03 0.579E-02 -.647E-02 0.201E+03 0.103E+03 -.243E+03 -.239E+03 -.124E+03 0.241E+03 0.379E+02 0.211E+02 0.188E+01 0.205E-02 -.266E-02 0.497E-02 -.264E+03 -.943E+02 0.998E+03 0.302E+03 0.112E+03 -.100E+04 -.385E+02 -.176E+02 0.142E+01 0.278E-02 0.258E-02 0.964E-03 0.201E+03 0.103E+03 -.243E+03 -.239E+03 -.124E+03 0.241E+03 0.379E+02 0.211E+02 0.188E+01 0.205E-02 -.257E-02 0.503E-02 -.264E+03 -.943E+02 0.998E+03 0.302E+03 0.112E+03 -.100E+04 -.385E+02 -.176E+02 0.142E+01 -.101E-02 0.127E-03 0.848E-03 -.123E+02 -.300E+02 0.216E+03 -.564E+01 0.327E+02 -.249E+03 0.179E+02 -.267E+01 0.332E+02 -.847E-02 0.581E-02 -.172E-01 0.272E+02 0.420E+02 0.607E+03 -.193E+02 -.508E+02 -.577E+03 -.775E+01 0.874E+01 -.297E+02 -.566E-03 -.327E-02 -.189E-01 -.123E+02 -.300E+02 0.216E+03 -.564E+01 0.327E+02 -.249E+03 0.179E+02 -.267E+01 0.332E+02 -.832E-02 0.613E-02 -.172E-01 0.272E+02 0.420E+02 0.607E+03 -.193E+02 -.508E+02 -.577E+03 -.775E+01 0.874E+01 -.297E+02 -.130E-02 -.116E-02 -.187E-01 -.377E+02 0.394E+02 0.156E+02 0.754E+02 -.572E+02 -.148E+02 -.377E+02 0.180E+02 -.978E+00 0.516E-02 0.573E-02 -.175E-01 0.398E+02 -.578E+02 0.762E+03 -.643E+02 0.652E+02 -.747E+03 0.244E+02 -.722E+01 -.148E+02 0.544E-02 0.446E-02 -.120E-01 -.377E+02 0.394E+02 0.156E+02 0.754E+02 -.572E+02 -.148E+02 -.377E+02 0.180E+02 -.978E+00 0.529E-02 0.558E-02 -.172E-01 0.398E+02 -.578E+02 0.762E+03 -.643E+02 0.652E+02 -.747E+03 0.244E+02 -.722E+01 -.148E+02 0.555E-02 0.945E-03 -.127E-01 0.575E+02 -.726E+01 0.250E+03 -.860E+02 0.311E+02 -.247E+03 0.285E+02 -.239E+02 -.309E+01 -.951E-02 -.898E-02 -.249E-01 -.509E+02 0.136E+02 0.517E+03 0.476E+02 -.445E+02 -.506E+03 0.336E+01 0.309E+02 -.108E+02 -.114E-01 -.170E-02 -.159E-01 0.575E+02 -.726E+01 0.250E+03 -.860E+02 0.311E+02 -.247E+03 0.285E+02 -.239E+02 -.309E+01 -.965E-02 -.822E-02 -.235E-01 -.509E+02 0.136E+02 0.517E+03 0.476E+02 -.445E+02 -.506E+03 0.336E+01 0.309E+02 -.108E+02 -.132E-01 -.153E-02 -.178E-01 0.310E+01 0.145E+02 -.784E+03 -.108E+02 -.177E+02 0.813E+03 0.773E+01 0.323E+01 -.291E+02 0.149E-03 0.218E-02 0.253E-02 -.291E+02 0.380E+01 -.972E+03 0.167E+02 0.130E+00 0.935E+03 0.123E+02 -.391E+01 0.378E+02 -.173E-02 0.679E-02 0.188E-01 0.310E+01 0.145E+02 -.784E+03 -.108E+02 -.177E+02 0.813E+03 0.773E+01 0.323E+01 -.291E+02 0.143E-03 0.221E-02 0.248E-02 -.291E+02 0.380E+01 -.972E+03 0.167E+02 0.130E+00 0.935E+03 0.123E+02 -.391E+01 0.378E+02 -.174E-02 0.678E-02 0.188E-01 -.115E+02 0.619E+01 -.765E+03 0.317E+02 -.266E+02 0.772E+03 -.201E+02 0.202E+02 -.700E+01 -.863E-02 -.769E-02 0.145E-01 -.787E+01 0.287E+01 -.104E+04 0.445E+02 0.490E+01 0.105E+04 -.366E+02 -.776E+01 -.734E+01 0.749E-02 -.663E-02 0.128E-01 -.115E+02 0.619E+01 -.765E+03 0.317E+02 -.266E+02 0.772E+03 -.201E+02 0.202E+02 -.700E+01 -.863E-02 -.772E-02 0.145E-01 -.787E+01 0.287E+01 -.104E+04 0.445E+02 0.490E+01 0.105E+04 -.366E+02 -.776E+01 -.734E+01 0.747E-02 -.661E-02 0.128E-01 -.227E+00 -.247E+02 -.105E+04 0.967E+00 0.258E+02 0.101E+04 -.685E+00 -.108E+01 0.403E+02 0.214E-02 0.928E-03 0.189E-01 -.825E+01 0.127E+02 -.532E+03 0.102E+02 -.167E+02 0.562E+03 -.203E+01 0.413E+01 -.296E+02 0.268E-02 -.116E-02 0.412E-02 -.227E+00 -.247E+02 -.105E+04 0.967E+00 0.258E+02 0.101E+04 -.685E+00 -.108E+01 0.403E+02 0.214E-02 0.890E-03 0.189E-01 -.825E+01 0.127E+02 -.532E+03 0.102E+02 -.167E+02 0.562E+03 -.203E+01 0.413E+01 -.296E+02 0.268E-02 -.119E-02 0.411E-02 -.531E+00 -.363E+02 -.479E+02 -.924E+00 0.410E+02 0.545E+02 0.145E+01 -.476E+01 -.657E+01 -.426E-04 -.461E-04 -.325E-02 0.305E+01 0.269E+02 0.183E+03 -.135E+01 -.307E+02 -.189E+03 -.178E+01 0.384E+01 0.590E+01 0.308E-03 -.749E-03 -.175E-02 -.531E+00 -.363E+02 -.479E+02 -.924E+00 0.410E+02 0.545E+02 0.145E+01 -.476E+01 -.657E+01 -.300E-04 -.366E-04 -.327E-02 0.305E+01 0.269E+02 0.183E+03 -.135E+01 -.307E+02 -.189E+03 -.178E+01 0.384E+01 0.590E+01 0.469E-04 -.366E-03 -.169E-02 -.549E+02 0.236E+02 0.215E+02 0.617E+02 -.282E+02 -.205E+02 -.667E+01 0.459E+01 -.101E+01 -.263E-04 0.130E-03 -.338E-02 0.392E+02 -.206E+02 0.127E+03 -.446E+02 0.255E+02 -.129E+03 0.524E+01 -.491E+01 0.174E+01 0.162E-04 -.624E-03 -.221E-02 -.549E+02 0.236E+02 0.215E+02 0.617E+02 -.282E+02 -.205E+02 -.667E+01 0.459E+01 -.101E+01 0.598E-05 0.198E-03 -.338E-02 0.392E+02 -.206E+02 0.127E+03 -.446E+02 0.255E+02 -.129E+03 0.524E+01 -.491E+01 0.174E+01 -.465E-04 -.119E-03 -.240E-02 0.496E+02 0.263E+02 0.388E+02 -.566E+02 -.301E+02 -.410E+02 0.686E+01 0.368E+01 0.222E+01 -.721E-04 -.220E-03 -.370E-02 -.336E+02 -.315E+02 0.130E+03 0.398E+02 0.357E+02 -.130E+03 -.609E+01 -.426E+01 0.262E+00 0.195E-03 0.379E-03 -.192E-02 0.496E+02 0.263E+02 0.388E+02 -.566E+02 -.301E+02 -.410E+02 0.686E+01 0.368E+01 0.222E+01 -.661E-04 -.272E-03 -.367E-02 -.336E+02 -.315E+02 0.130E+03 0.398E+02 0.357E+02 -.130E+03 -.609E+01 -.426E+01 0.262E+00 -.233E-03 -.148E-03 -.180E-02 0.234E+02 -.484E+02 -.283E+02 -.253E+02 0.557E+02 0.313E+02 0.201E+01 -.727E+01 -.292E+01 0.480E-03 -.298E-03 -.276E-02 -.109E+02 0.258E+02 0.193E+03 0.117E+02 -.316E+02 -.198E+03 -.711E+00 0.584E+01 0.498E+01 0.159E-03 0.878E-03 -.974E-03 0.234E+02 -.484E+02 -.283E+02 -.253E+02 0.557E+02 0.313E+02 0.201E+01 -.727E+01 -.292E+01 0.496E-03 -.310E-03 -.271E-02 -.109E+02 0.258E+02 0.193E+03 0.117E+02 -.316E+02 -.198E+03 -.711E+00 0.584E+01 0.498E+01 0.721E-04 -.367E-05 -.949E-03 -.433E+02 0.196E+02 -.130E+02 0.496E+02 -.214E+02 0.180E+02 -.623E+01 0.186E+01 -.516E+01 -.577E-03 -.210E-03 -.418E-02 -.120E+01 -.169E+02 0.169E+03 -.171E+01 0.185E+02 -.176E+03 0.276E+01 -.166E+01 0.668E+01 0.113E-03 0.334E-04 -.175E-02 -.433E+02 0.196E+02 -.130E+02 0.496E+02 -.214E+02 0.180E+02 -.623E+01 0.186E+01 -.516E+01 -.600E-03 -.143E-03 -.402E-02 -.120E+01 -.169E+02 0.169E+03 -.171E+01 0.185E+02 -.176E+03 0.276E+01 -.166E+01 0.668E+01 -.412E-03 0.977E-04 -.224E-02 0.516E+01 0.400E+02 0.103E+03 -.544E+01 -.450E+02 -.108E+03 0.153E+00 0.489E+01 0.543E+01 -.548E-03 -.227E-03 -.403E-02 -.335E+02 -.607E+02 0.510E+02 0.367E+02 0.674E+02 -.476E+02 -.308E+01 -.682E+01 -.367E+01 0.170E-03 0.232E-03 -.380E-02 0.516E+01 0.400E+02 0.103E+03 -.544E+01 -.450E+02 -.108E+03 0.153E+00 0.489E+01 0.543E+01 -.684E-03 -.150E-03 -.359E-02 -.335E+02 -.607E+02 0.510E+02 0.367E+02 0.674E+02 -.476E+02 -.308E+01 -.682E+01 -.367E+01 0.258E-04 0.199E-03 -.398E-02 0.234E+02 -.246E+02 -.613E+02 -.257E+02 0.290E+02 0.565E+02 0.232E+01 -.433E+01 0.487E+01 0.643E-03 -.344E-03 0.147E-02 0.303E+02 0.499E+02 -.234E+03 -.338E+02 -.544E+02 0.240E+03 0.348E+01 0.463E+01 -.556E+01 -.531E-03 0.259E-03 0.305E-02 0.234E+02 -.246E+02 -.613E+02 -.257E+02 0.290E+02 0.565E+02 0.232E+01 -.433E+01 0.487E+01 0.644E-03 -.343E-03 0.146E-02 0.303E+02 0.499E+02 -.234E+03 -.338E+02 -.544E+02 0.240E+03 0.348E+01 0.463E+01 -.556E+01 -.532E-03 0.255E-03 0.305E-02 -.370E+02 0.172E+02 -.942E+02 0.420E+02 -.198E+02 0.917E+02 -.506E+01 0.268E+01 0.265E+01 -.527E-03 0.646E-03 0.166E-02 -.732E+02 -.328E+02 -.204E+03 0.801E+02 0.359E+02 0.207E+03 -.681E+01 -.309E+01 -.307E+01 -.188E-03 0.436E-03 0.304E-02 -.370E+02 0.172E+02 -.942E+02 0.420E+02 -.198E+02 0.917E+02 -.506E+01 0.268E+01 0.265E+01 -.528E-03 0.652E-03 0.166E-02 -.732E+02 -.328E+02 -.204E+03 0.801E+02 0.359E+02 0.207E+03 -.681E+01 -.309E+01 -.307E+01 -.188E-03 0.435E-03 0.304E-02 0.334E+02 0.561E+01 -.725E+02 -.386E+02 -.768E+01 0.684E+02 0.506E+01 0.205E+01 0.432E+01 0.913E-04 -.260E-05 0.190E-02 0.720E+02 -.324E+02 -.207E+03 -.788E+02 0.355E+02 0.210E+03 0.679E+01 -.307E+01 -.322E+01 -.336E-03 0.517E-04 0.312E-02 0.334E+02 0.561E+01 -.725E+02 -.386E+02 -.768E+01 0.684E+02 0.506E+01 0.205E+01 0.432E+01 0.897E-04 -.984E-05 0.191E-02 0.720E+02 -.324E+02 -.207E+03 -.788E+02 0.355E+02 0.210E+03 0.679E+01 -.307E+01 -.322E+01 -.336E-03 0.525E-04 0.312E-02 0.809E+01 -.647E+02 -.148E+03 -.916E+01 0.728E+02 0.150E+03 0.101E+01 -.802E+01 -.206E+01 -.516E-03 0.309E-03 0.261E-02 0.150E+02 0.469E+02 -.126E+03 -.168E+02 -.528E+02 0.121E+03 0.193E+01 0.584E+01 0.424E+01 0.588E-03 0.244E-03 0.301E-02 0.809E+01 -.647E+02 -.148E+03 -.916E+01 0.728E+02 0.150E+03 0.101E+01 -.802E+01 -.206E+01 -.516E-03 0.308E-03 0.261E-02 0.150E+02 0.469E+02 -.126E+03 -.168E+02 -.528E+02 0.121E+03 0.193E+01 0.584E+01 0.424E+01 0.587E-03 0.248E-03 0.300E-02 0.691E+02 -.609E+01 -.228E+03 -.759E+02 0.647E+01 0.232E+03 0.668E+01 -.445E+00 -.464E+01 0.168E-03 -.172E-03 0.254E-02 0.382E+02 0.368E+01 -.264E+02 -.446E+02 -.434E+01 0.223E+02 0.651E+01 0.631E+00 0.410E+01 0.158E-04 -.299E-03 -.268E-03 0.691E+02 -.609E+01 -.228E+03 -.759E+02 0.647E+01 0.232E+03 0.668E+01 -.445E+00 -.464E+01 0.169E-03 -.176E-03 0.254E-02 0.382E+02 0.368E+01 -.264E+02 -.446E+02 -.434E+01 0.223E+02 0.651E+01 0.631E+00 0.410E+01 0.155E-04 -.307E-03 -.273E-03 -.675E+02 -.428E+01 -.230E+03 0.741E+02 0.450E+01 0.234E+03 -.656E+01 -.216E+00 -.486E+01 0.127E-03 -.111E-03 0.234E-02 -.346E+02 0.412E+00 -.258E+02 0.406E+02 -.490E+00 0.213E+02 -.607E+01 0.506E-01 0.445E+01 -.218E-03 -.128E-03 -.791E-04 -.675E+02 -.428E+01 -.230E+03 0.741E+02 0.450E+01 0.234E+03 -.656E+01 -.216E+00 -.486E+01 0.128E-03 -.106E-03 0.234E-02 -.346E+02 0.412E+00 -.258E+02 0.406E+02 -.490E+00 0.213E+02 -.607E+01 0.506E-01 0.445E+01 -.218E-03 -.119E-03 -.732E-04 ----------------------------------------------------------------------------------------------- 0.117E+02 -.736E+02 -.607E+02 0.107E-12 0.406E-12 0.554E-12 -.116E+02 0.736E+02 0.608E+02 -.416E-01 0.879E-02 -.688E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00634 -0.02033 15.17784 -0.048593 -0.058650 -0.049394 3.59890 4.92997 15.17784 -0.048593 -0.058650 -0.049394 6.77633 8.95283 21.10097 -0.046307 -0.060228 0.007830 3.17110 4.00254 21.10097 -0.046307 -0.060228 0.007830 3.21614 8.14570 18.34244 0.075839 0.101717 0.142872 3.99014 1.79469 12.39509 0.122785 0.093923 0.371537 6.82138 3.19541 18.34244 0.075839 0.101717 0.142872 0.38491 6.74499 12.39509 0.122785 0.093923 0.371537 0.68539 2.19858 18.70577 -0.089022 0.118447 -0.092900 6.54354 7.75666 12.13886 0.173041 -0.064135 0.024815 4.29063 7.14888 18.70577 -0.089022 0.118447 -0.092900 2.93830 2.80636 12.13886 0.173041 -0.064135 0.024815 3.18535 9.18736 19.44999 -0.066207 -0.157105 -0.139730 4.04058 0.77577 11.35409 0.026299 0.058582 0.063000 6.79058 4.23707 19.44999 -0.066207 -0.157105 -0.139730 0.43535 5.72607 11.35409 0.026299 0.058582 0.063000 3.53849 8.76937 17.05226 -0.049367 -0.023777 0.116893 3.68382 1.13468 13.76844 0.118948 0.211248 -0.248116 7.14373 3.81907 17.05226 -0.049367 -0.023777 0.116893 0.07858 6.08498 13.76844 0.118948 0.211248 -0.248116 1.89808 7.46505 18.30106 0.127032 -0.060511 0.019441 5.32981 2.47344 12.56647 -0.295193 -0.164685 -0.162701 5.50331 2.51476 18.30106 0.127032 -0.060511 0.019441 1.72458 7.42374 12.56647 -0.295193 -0.164685 -0.162701 1.53139 0.68258 16.39915 -0.065802 0.043005 0.049626 5.56131 9.16331 14.18856 0.132314 -0.042968 0.035268 5.13663 5.63287 16.39915 -0.065802 0.043005 0.049626 1.95607 4.21302 14.18856 0.132314 -0.042968 0.035268 2.42717 4.95071 17.06849 0.069592 0.139252 -0.101495 4.92697 4.84530 13.68320 -0.142232 0.108646 0.061902 6.03241 0.00041 17.06849 0.069592 0.139252 -0.101495 1.32174 9.79559 13.68320 -0.142232 0.108646 0.061902 0.28283 7.87268 15.81955 0.003909 -0.024514 0.090743 6.63909 1.94735 14.85140 0.003963 -0.020301 0.220695 3.88807 2.92238 15.81955 0.003909 -0.024514 0.090743 3.03385 6.89765 14.85140 0.003963 -0.020301 0.220695 1.06964 0.33890 20.50711 0.033368 0.009672 -0.166229 1.06895 7.64104 22.04949 -0.074940 0.031949 0.087266 4.67488 5.28920 20.50711 0.033368 0.009672 -0.166229 4.67419 2.69075 22.04949 -0.074940 0.031949 0.087266 1.66525 5.21853 20.60014 0.109394 -0.130509 0.064776 1.81896 2.56638 22.08476 0.042928 -0.000445 -0.089459 5.27049 0.26824 20.60014 0.109394 -0.130509 0.064776 5.42420 7.51668 22.08476 0.042928 -0.000445 -0.089459 3.18294 5.14540 23.00660 0.058612 0.011696 -0.031700 3.19143 2.75762 19.53040 -0.072147 0.105488 0.156696 6.78818 0.19510 23.00660 0.058612 0.011696 -0.031700 6.79666 7.70792 19.53040 -0.072147 0.105488 0.156696 1.37830 1.23088 17.19145 -0.031496 -0.001924 -0.027836 5.80669 8.64187 13.36489 -0.058541 0.043264 0.120468 4.98353 6.18118 17.19145 -0.031496 -0.001924 -0.027836 2.20146 3.69157 13.36489 -0.058541 0.043264 0.120468 2.33109 0.13879 16.54978 0.061162 -0.007322 -0.033579 4.86088 9.82828 13.93678 -0.090653 0.019649 -0.013280 5.93632 5.08908 16.54978 0.061162 -0.007322 -0.033579 1.25564 4.87798 13.93678 -0.090653 0.019649 -0.013280 1.58106 4.52614 16.80711 -0.041627 -0.142967 0.048854 5.75147 5.40411 13.63999 0.057516 -0.101286 0.091905 5.18630 9.47643 16.80711 -0.041627 -0.142967 0.048854 2.14624 0.45381 13.63999 0.057516 -0.101286 0.091905 2.16245 5.82938 17.41372 0.040433 -0.020724 0.001242 5.03202 4.09223 13.04827 0.088904 0.003994 0.038950 5.76768 0.87909 17.41372 0.040433 -0.020724 0.001242 1.42678 9.04253 13.04827 0.088904 0.003994 0.038950 1.02023 7.64304 16.41252 0.034888 0.094387 -0.196114 6.26840 2.19202 13.95508 -0.175448 -0.030702 -0.097896 4.62547 2.69274 16.41252 0.034888 0.094387 -0.196114 2.66316 7.14232 13.95508 -0.175448 -0.030702 -0.097896 0.28538 7.19469 15.07956 -0.124305 -0.083636 -0.108350 6.99534 2.75309 15.26975 0.113397 -0.154618 -0.224447 3.89062 2.24440 15.07956 -0.124305 -0.083636 -0.108350 3.39011 7.70339 15.26975 0.113397 -0.154618 -0.224447 0.73721 0.97271 19.78709 0.044311 0.001022 0.068465 0.66492 7.07940 22.74949 -0.054627 0.114021 -0.111587 4.34245 5.92300 19.78709 0.044311 0.001022 0.068465 4.27016 2.12910 22.74949 -0.054627 0.114021 -0.111587 1.89156 9.80326 20.06559 -0.134465 0.102173 0.129780 1.88785 8.00785 22.44455 0.067447 0.045911 -0.026141 5.49680 4.85297 20.06559 -0.134465 0.102173 0.129780 5.49309 3.05756 22.44455 0.067447 0.045911 -0.026141 0.92121 4.93322 19.97963 -0.105731 -0.041152 0.146065 0.99116 2.92497 22.46203 0.083817 0.022129 -0.037607 4.52644 -0.01708 19.97963 -0.105731 -0.041152 0.146065 4.59640 7.87527 22.46203 0.083817 0.022129 -0.037607 1.53843 6.15465 20.83690 -0.039439 0.100360 -0.098879 1.53561 1.79091 21.51858 0.128504 -0.085410 -0.040584 5.14367 1.20436 20.83690 -0.039439 0.100360 -0.098879 5.14085 6.74121 21.51858 0.128504 -0.085410 -0.040584 2.39363 5.19672 23.58192 -0.056239 -0.066464 0.031911 2.36053 2.67970 18.99342 0.055383 -0.017993 -0.012554 5.99887 0.24643 23.58192 -0.056239 -0.066464 0.031911 5.96577 7.62999 18.99342 0.055383 -0.017993 -0.012554 0.34993 0.21674 23.60769 0.004755 -0.006768 -0.036895 0.38336 7.70534 18.93255 -0.016163 -0.011740 -0.043529 3.95516 5.16703 23.60769 0.004755 -0.006768 -0.036895 3.98860 2.75505 18.93255 -0.016163 -0.011740 -0.043529 ----------------------------------------------------------------------------------- total drift: -0.002416 0.003288 0.005784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4907515418 eV energy without entropy= -501.4319064704 energy(sigma->0) = -501.46132901 d Force = 0.5548591E-01[ 0.448E-01, 0.662E-01] d Energy = 0.5546677E-01 0.191E-04 d Force =-0.3346917E+02[-0.333E+02,-0.336E+02] d Ewald =-0.3346934E+02 0.167E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055467 1 .order -0.055486 -0.066160 -0.044812 (g-gl).g = 0.251E+00 g.g = 0.247E+00 gl.gl = 0.228E+00 g(Force) = 0.247E+00 g(Stress)= 0.000E+00 ortho = 0.549E-04 gamma = 1.10151 trial = 0.26833 opt step = 0.83158 (harmonic = 0.83158) maximal distance =0.03007869 next E = -501.537805 (d E = -0.10252) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1821719E-01 (-0.3854568E+01) number of electron 320.0000019 magnetization augmentation part 24.2904649 magnetization free energy = -0.496515657248E+03 energy without entropy= -0.496457363038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7447175E-01 (-0.8316862E-01) number of electron 320.0000019 magnetization augmentation part 24.2373444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6179 0.6179 free energy = -0.496590129001E+03 energy without entropy= -0.496525932533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.9935666E-01 (-0.6073356E-02) number of electron 320.0000019 magnetization augmentation part 24.4082243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 0.8628 0.1755 free energy = -0.496689485659E+03 energy without entropy= -0.496668770412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1032945E+00 (-0.3728524E-02) number of electron 320.0000019 magnetization augmentation part 24.3472215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5126 0.9352 0.3013 0.3013 free energy = -0.496586191173E+03 energy without entropy= -0.496544189065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3457225E-01 (-0.1622967E-01) number of electron 320.0000019 magnetization augmentation part 24.1904956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5419 1.2211 0.6710 0.2017 0.0737 free energy = -0.496620763427E+03 energy without entropy= -0.496577678311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3148408E-01 (-0.6349320E-02) number of electron 320.0000019 magnetization augmentation part 24.1884840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 1.3537 1.0770 0.3068 0.3068 0.0732 free energy = -0.496589279345E+03 energy without entropy= -0.496524423766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1785282E-01 (-0.7613120E-02) number of electron 320.0000019 magnetization augmentation part 24.3891213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 2.0696 0.9401 0.6078 0.2850 0.2850 0.0731 free energy = -0.496607132162E+03 energy without entropy= -0.496583497028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2090905E-01 (-0.5354116E-03) number of electron 320.0000019 magnetization augmentation part 24.1999793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.2444 0.9478 0.9478 0.3925 0.2461 0.2461 0.0731 free energy = -0.496586223110E+03 energy without entropy= -0.496520851654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8663923E-02 (-0.8787214E-03) number of electron 320.0000019 magnetization augmentation part 24.2716274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 2.2853 1.0509 1.0509 0.7083 0.4086 0.2524 0.2524 0.0731 free energy = -0.496577559187E+03 energy without entropy= -0.496517229077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1142366E-02 (-0.3549734E-04) number of electron 320.0000019 magnetization augmentation part 24.2523388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 2.3426 1.7147 1.1852 0.8144 0.8144 0.3957 0.2512 0.2512 0.0731 free energy = -0.496578701553E+03 energy without entropy= -0.496515883252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1278403E-02 (-0.2915725E-04) number of electron 320.0000019 magnetization augmentation part 24.2936845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 2.5623 2.1257 0.9393 0.9393 0.8412 0.8412 0.3948 0.2512 0.2512 0.0731 free energy = -0.496577423150E+03 energy without entropy= -0.496520886968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5871875E-04 (-0.1153737E-04) number of electron 320.0000019 magnetization augmentation part 24.2826706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 2.5179 2.0605 0.9714 0.9714 0.8437 0.8437 0.5667 0.3941 0.2512 0.2512 0.0731 free energy = -0.496577364431E+03 energy without entropy= -0.496518761398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9633379E-05 (-0.1255184E-05) number of electron 320.0000019 magnetization augmentation part 24.2826706 magnetization free energy = -0.496577354798E+03 energy without entropy= -0.496519419498E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2863 2 -41.2863 3 -44.5345 4 -44.5345 5 -99.2923 6 -96.3646 7 -99.2923 8 -96.3644 9 -79.0299 10 -76.2072 11 -79.0299 12 -76.2072 13 -79.1124 14 -76.0206 15 -79.1124 16 -76.0206 17 -78.7171 18 -76.3447 19 -78.7172 20 -76.3448 21 -78.8644 22 -76.3224 23 -78.8644 24 -76.3226 25 -78.1609 26 -76.7923 27 -78.1609 28 -76.7923 29 -78.1319 30 -76.6458 31 -78.1319 32 -76.6458 33 -77.5059 34 -77.3862 35 -77.5059 36 -77.3862 37 -80.0415 38 -81.8526 39 -80.0415 40 -81.8526 41 -80.0170 42 -80.9408 43 -80.0170 44 -80.9408 45 -81.6838 46 -79.5942 47 -81.6838 48 -79.5941 49 -42.1857 50 -39.9184 51 -42.1857 52 -39.9183 53 -41.8189 54 -40.0320 55 -41.8189 56 -40.0320 57 -41.7526 58 -39.9392 59 -41.7526 60 -39.9392 61 -42.0369 62 -40.0530 63 -42.0369 64 -40.0531 65 -41.6463 66 -40.2502 67 -41.6463 68 -40.2501 69 -40.3852 70 -41.3536 71 -40.3853 72 -41.3535 73 -43.0338 74 -45.4320 75 -43.0338 76 -45.4320 77 -42.8078 78 -45.4630 79 -42.8078 80 -45.4630 81 -42.8238 82 -44.8294 83 -42.8238 84 -44.8294 85 -43.8806 86 -43.9593 87 -43.8806 88 -43.9593 89 -45.3879 90 -42.9054 91 -45.3879 92 -42.9054 93 -45.3940 94 -42.7740 95 -45.3940 96 -42.7740 E-fermi : -2.3086 XC(G=0): -4.3985 alpha+bet : -3.1374 Fermi energy: -2.3086025343 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6472 2.00000 2 -27.6342 2.00000 3 -26.5084 2.00000 4 -26.4823 2.00000 5 -26.2848 2.00000 6 -26.2635 2.00000 7 -25.5241 2.00000 8 -25.5205 2.00000 9 -24.7600 2.00000 10 -24.7465 2.00000 11 -24.7381 2.00000 12 -24.6798 2.00000 13 -24.5361 2.00000 14 -24.5327 2.00000 15 -24.2166 2.00000 16 -24.1999 2.00000 17 -23.5845 2.00000 18 -23.5397 2.00000 19 -23.4841 2.00000 20 -23.4491 2.00000 21 -23.4013 2.00000 22 -23.3267 2.00000 23 -22.9260 2.00000 24 -22.8614 2.00000 25 -22.8260 2.00000 26 -22.8092 2.00000 27 -22.1815 2.00000 28 -22.1804 2.00000 29 -21.9641 2.00000 30 -21.9637 2.00000 31 -21.5110 2.00000 32 -21.3960 2.00000 33 -21.3343 2.00000 34 -21.2950 2.00000 35 -20.6863 2.00000 36 -20.6636 2.00000 37 -20.5751 2.00000 38 -20.5706 2.00000 39 -20.4504 2.00000 40 -20.3272 2.00000 41 -14.3048 2.00000 42 -14.2799 2.00000 43 -14.1839 2.00000 44 -14.1641 2.00000 45 -14.0287 2.00000 46 -13.7259 2.00000 47 -13.3431 2.00000 48 -13.3324 2.00000 49 -12.8100 2.00000 50 -12.7734 2.00000 51 -12.7364 2.00000 52 -12.5599 2.00000 53 -12.3733 2.00000 54 -12.1111 2.00000 55 -11.6653 2.00000 56 -11.4799 2.00000 57 -11.3668 2.00000 58 -11.2199 2.00000 59 -11.1432 2.00000 60 -11.0592 2.00000 61 -10.9611 2.00000 62 -10.9069 2.00000 63 -10.8954 2.00000 64 -10.8186 2.00000 65 -10.7830 2.00000 66 -10.7371 2.00000 67 -10.6747 2.00000 68 -10.5229 2.00000 69 -10.3679 2.00000 70 -10.2277 2.00000 71 -10.1989 2.00000 72 -10.0360 2.00000 73 -10.0038 2.00000 74 -9.9737 2.00000 75 -9.9127 2.00000 76 -9.8764 2.00000 77 -9.8130 2.00000 78 -9.6831 2.00000 79 -9.5990 2.00000 80 -9.5770 2.00000 81 -9.5020 2.00000 82 -9.3451 2.00000 83 -9.3011 2.00000 84 -9.1061 2.00000 85 -9.0248 2.00000 86 -8.9091 2.00000 87 -8.8037 2.00000 88 -8.7818 2.00000 89 -8.3761 2.00000 90 -8.3158 2.00000 91 -8.3152 2.00000 92 -8.2004 2.00000 93 -8.0960 2.00000 94 -8.0709 2.00000 95 -7.9843 2.00000 96 -7.9099 2.00000 97 -7.8942 2.00000 98 -7.7495 2.00000 99 -7.7156 2.00000 100 -7.6753 2.00000 101 -7.5533 2.00000 102 -7.5370 2.00000 103 -7.4581 2.00000 104 -7.3705 2.00000 105 -7.3335 2.00000 106 -7.3305 2.00000 107 -7.2833 2.00000 108 -7.2772 2.00000 109 -7.2527 2.00000 110 -7.1587 2.00000 111 -7.1569 2.00000 112 -7.0340 2.00000 113 -6.9951 2.00000 114 -6.9891 2.00000 115 -6.9119 2.00000 116 -6.8577 2.00000 117 -6.8370 2.00000 118 -6.7437 2.00000 119 -6.6489 2.00000 120 -6.6089 2.00000 121 -6.5490 2.00000 122 -6.5072 2.00000 123 -6.4624 2.00000 124 -6.4045 2.00000 125 -6.1461 2.00000 126 -6.0087 2.00000 127 -5.4310 2.00000 128 -5.4233 2.00000 129 -5.3428 2.00000 130 -5.3268 2.00000 131 -5.2428 2.00000 132 -5.2288 2.00000 133 -5.1943 2.00000 134 -5.1814 2.00000 135 -5.0777 2.00000 136 -4.9909 2.00000 137 -4.8987 2.00000 138 -4.6708 2.00000 139 -4.6401 2.00000 140 -4.6047 2.00000 141 -4.5887 2.00000 142 -4.4574 2.00000 143 -4.3319 2.00000 144 -4.2399 2.00000 145 -4.2028 2.00000 146 -4.1833 2.00000 147 -4.1534 2.00000 148 -4.0893 2.00000 149 -4.0386 2.00000 150 -4.0361 2.00000 151 -3.9070 2.00000 152 -3.9051 2.00000 153 -3.4890 2.00000 154 -3.4808 2.00000 155 -2.6818 2.00000 156 -2.6405 2.00000 157 -2.5895 2.00000 158 -2.4819 2.00000 159 -2.4255 1.99906 160 -2.3416 1.64889 161 -2.3183 1.21585 162 -1.4125 0.00000 163 -1.1881 0.00000 164 -0.2804 0.00000 165 0.0845 0.00000 166 0.6996 0.00000 167 0.8385 0.00000 168 0.9477 0.00000 169 1.2811 0.00000 170 1.3806 0.00000 171 1.4789 0.00000 172 1.9851 0.00000 173 2.0019 0.00000 174 2.3073 0.00000 175 2.3608 0.00000 176 2.5658 0.00000 177 2.5770 0.00000 178 2.6857 0.00000 179 3.0496 0.00000 180 3.1095 0.00000 181 3.2124 0.00000 182 3.2376 0.00000 183 3.3361 0.00000 184 3.4525 0.00000 185 3.5581 0.00000 186 3.6197 0.00000 187 3.6944 0.00000 188 3.7176 0.00000 189 3.8479 0.00000 190 3.9054 0.00000 191 3.9946 0.00000 192 4.0117 0.00000 193 4.0553 0.00000 194 4.1748 0.00000 195 4.2621 0.00000 196 4.2972 0.00000 197 4.3489 0.00000 198 4.3532 0.00000 199 4.4111 0.00000 200 4.4937 0.00000 201 4.5570 0.00000 202 4.5970 0.00000 203 4.7458 0.00000 204 4.8739 0.00000 205 4.9739 0.00000 206 4.9996 0.00000 207 5.0519 0.00000 208 5.0673 0.00000 209 5.1445 0.00000 210 5.2546 0.00000 211 5.2718 0.00000 212 5.2984 0.00000 213 5.4479 0.00000 214 5.4859 0.00000 215 5.4883 0.00000 216 5.5701 0.00000 217 5.6313 0.00000 218 5.7130 0.00000 219 5.7276 0.00000 220 5.7651 0.00000 221 5.8205 0.00000 222 5.8261 0.00000 223 5.9230 0.00000 224 5.9693 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6419 2.00000 2 -27.6353 2.00000 3 -26.5012 2.00000 4 -26.4880 2.00000 5 -26.2798 2.00000 6 -26.2691 2.00000 7 -25.5243 2.00000 8 -25.5225 2.00000 9 -24.7564 2.00000 10 -24.7497 2.00000 11 -24.6928 2.00000 12 -24.6530 2.00000 13 -24.5912 2.00000 14 -24.5826 2.00000 15 -24.2360 2.00000 16 -24.2337 2.00000 17 -23.5749 2.00000 18 -23.5586 2.00000 19 -23.4473 2.00000 20 -23.4129 2.00000 21 -23.3614 2.00000 22 -23.3173 2.00000 23 -22.9501 2.00000 24 -22.9219 2.00000 25 -22.7874 2.00000 26 -22.7733 2.00000 27 -22.1807 2.00000 28 -22.1800 2.00000 29 -21.9680 2.00000 30 -21.9678 2.00000 31 -21.4703 2.00000 32 -21.4006 2.00000 33 -21.3372 2.00000 34 -21.3305 2.00000 35 -20.6779 2.00000 36 -20.6664 2.00000 37 -20.5881 2.00000 38 -20.5870 2.00000 39 -20.4014 2.00000 40 -20.3441 2.00000 41 -14.2889 2.00000 42 -14.2734 2.00000 43 -14.1871 2.00000 44 -14.1672 2.00000 45 -14.0647 2.00000 46 -13.9561 2.00000 47 -13.3466 2.00000 48 -13.3400 2.00000 49 -12.8834 2.00000 50 -12.8097 2.00000 51 -12.6733 2.00000 52 -12.5438 2.00000 53 -12.2664 2.00000 54 -11.9676 2.00000 55 -11.5814 2.00000 56 -11.4619 2.00000 57 -11.4062 2.00000 58 -11.3661 2.00000 59 -11.0619 2.00000 60 -11.0534 2.00000 61 -10.9905 2.00000 62 -10.8951 2.00000 63 -10.8446 2.00000 64 -10.7620 2.00000 65 -10.7363 2.00000 66 -10.6931 2.00000 67 -10.5500 2.00000 68 -10.5120 2.00000 69 -10.3641 2.00000 70 -10.2828 2.00000 71 -10.2222 2.00000 72 -10.1875 2.00000 73 -9.9800 2.00000 74 -9.9576 2.00000 75 -9.8859 2.00000 76 -9.8171 2.00000 77 -9.7720 2.00000 78 -9.7421 2.00000 79 -9.6614 2.00000 80 -9.5981 2.00000 81 -9.4201 2.00000 82 -9.2775 2.00000 83 -9.2159 2.00000 84 -9.0800 2.00000 85 -9.0470 2.00000 86 -9.0017 2.00000 87 -8.8290 2.00000 88 -8.8163 2.00000 89 -8.3541 2.00000 90 -8.3187 2.00000 91 -8.3043 2.00000 92 -8.2285 2.00000 93 -8.0851 2.00000 94 -8.0706 2.00000 95 -7.9630 2.00000 96 -7.9276 2.00000 97 -7.8762 2.00000 98 -7.7959 2.00000 99 -7.7515 2.00000 100 -7.7034 2.00000 101 -7.6770 2.00000 102 -7.6063 2.00000 103 -7.4162 2.00000 104 -7.3961 2.00000 105 -7.3671 2.00000 106 -7.3448 2.00000 107 -7.2603 2.00000 108 -7.2351 2.00000 109 -7.1980 2.00000 110 -7.1619 2.00000 111 -7.1597 2.00000 112 -7.1248 2.00000 113 -6.9672 2.00000 114 -6.9084 2.00000 115 -6.8628 2.00000 116 -6.8463 2.00000 117 -6.8211 2.00000 118 -6.7631 2.00000 119 -6.6199 2.00000 120 -6.6162 2.00000 121 -6.5614 2.00000 122 -6.5429 2.00000 123 -6.4559 2.00000 124 -6.4387 2.00000 125 -6.1213 2.00000 126 -6.0360 2.00000 127 -5.5308 2.00000 128 -5.5251 2.00000 129 -5.3774 2.00000 130 -5.3245 2.00000 131 -5.2358 2.00000 132 -5.2301 2.00000 133 -5.1987 2.00000 134 -5.1935 2.00000 135 -5.0435 2.00000 136 -4.9874 2.00000 137 -4.7886 2.00000 138 -4.7423 2.00000 139 -4.6689 2.00000 140 -4.6335 2.00000 141 -4.5615 2.00000 142 -4.5098 2.00000 143 -4.3322 2.00000 144 -4.2790 2.00000 145 -4.2193 2.00000 146 -4.2148 2.00000 147 -4.1466 2.00000 148 -4.1315 2.00000 149 -4.0209 2.00000 150 -4.0133 2.00000 151 -3.8514 2.00000 152 -3.8450 2.00000 153 -3.4997 2.00000 154 -3.4906 2.00000 155 -2.6273 2.00000 156 -2.6006 2.00000 157 -2.4595 1.99998 158 -2.4321 1.99952 159 -2.3460 1.70974 160 -2.3344 1.53471 161 -2.3077 0.97870 162 -1.4628 0.00000 163 -1.0214 0.00000 164 -0.4689 0.00000 165 -0.3115 0.00000 166 0.1734 0.00000 167 0.5308 0.00000 168 1.1504 0.00000 169 1.5080 0.00000 170 1.6746 0.00000 171 1.9297 0.00000 172 1.9676 0.00000 173 2.4881 0.00000 174 2.4946 0.00000 175 2.5388 0.00000 176 2.6186 0.00000 177 2.7930 0.00000 178 2.8616 0.00000 179 2.9345 0.00000 180 2.9760 0.00000 181 3.1546 0.00000 182 3.1796 0.00000 183 3.4628 0.00000 184 3.4922 0.00000 185 3.5909 0.00000 186 3.5950 0.00000 187 3.6271 0.00000 188 3.7552 0.00000 189 3.8189 0.00000 190 3.8433 0.00000 191 3.9160 0.00000 192 4.0354 0.00000 193 4.0472 0.00000 194 4.1205 0.00000 195 4.2083 0.00000 196 4.2204 0.00000 197 4.3404 0.00000 198 4.4008 0.00000 199 4.4236 0.00000 200 4.5217 0.00000 201 4.5673 0.00000 202 4.5708 0.00000 203 4.6853 0.00000 204 4.7391 0.00000 205 4.7410 0.00000 206 4.8147 0.00000 207 4.9235 0.00000 208 5.0389 0.00000 209 5.1944 0.00000 210 5.2299 0.00000 211 5.2794 0.00000 212 5.2843 0.00000 213 5.3765 0.00000 214 5.3989 0.00000 215 5.5298 0.00000 216 5.6191 0.00000 217 5.6207 0.00000 218 5.6554 0.00000 219 5.7355 0.00000 220 5.7752 0.00000 221 5.8071 0.00000 222 5.8862 0.00000 223 5.8871 0.00000 224 5.9804 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6407 2.00000 2 -27.6407 2.00000 3 -26.4960 2.00000 4 -26.4960 2.00000 5 -26.2736 2.00000 6 -26.2736 2.00000 7 -25.5224 2.00000 8 -25.5224 2.00000 9 -24.7533 2.00000 10 -24.7533 2.00000 11 -24.7087 2.00000 12 -24.7087 2.00000 13 -24.5343 2.00000 14 -24.5343 2.00000 15 -24.2086 2.00000 16 -24.2086 2.00000 17 -23.5674 2.00000 18 -23.5674 2.00000 19 -23.4771 2.00000 20 -23.4771 2.00000 21 -23.3461 2.00000 22 -23.3461 2.00000 23 -22.8955 2.00000 24 -22.8955 2.00000 25 -22.8178 2.00000 26 -22.8178 2.00000 27 -22.1809 2.00000 28 -22.1808 2.00000 29 -21.9643 2.00000 30 -21.9642 2.00000 31 -21.4548 2.00000 32 -21.4548 2.00000 33 -21.3159 2.00000 34 -21.3159 2.00000 35 -20.6719 2.00000 36 -20.6718 2.00000 37 -20.5795 2.00000 38 -20.5795 2.00000 39 -20.3822 2.00000 40 -20.3822 2.00000 41 -14.2935 2.00000 42 -14.2935 2.00000 43 -14.1718 2.00000 44 -14.1718 2.00000 45 -13.8956 2.00000 46 -13.8956 2.00000 47 -13.3372 2.00000 48 -13.3372 2.00000 49 -12.8173 2.00000 50 -12.8173 2.00000 51 -12.5921 2.00000 52 -12.5921 2.00000 53 -12.2670 2.00000 54 -12.2670 2.00000 55 -11.5374 2.00000 56 -11.5374 2.00000 57 -11.2658 2.00000 58 -11.2658 2.00000 59 -11.1751 2.00000 60 -11.1751 2.00000 61 -10.9507 2.00000 62 -10.9507 2.00000 63 -10.8361 2.00000 64 -10.8361 2.00000 65 -10.8058 2.00000 66 -10.8058 2.00000 67 -10.4971 2.00000 68 -10.4971 2.00000 69 -10.3711 2.00000 70 -10.3711 2.00000 71 -10.1433 2.00000 72 -10.1433 2.00000 73 -10.0041 2.00000 74 -10.0041 2.00000 75 -9.8555 2.00000 76 -9.8555 2.00000 77 -9.7074 2.00000 78 -9.7074 2.00000 79 -9.5152 2.00000 80 -9.5152 2.00000 81 -9.4250 2.00000 82 -9.4250 2.00000 83 -9.2492 2.00000 84 -9.2491 2.00000 85 -9.0558 2.00000 86 -9.0557 2.00000 87 -8.8072 2.00000 88 -8.8072 2.00000 89 -8.3214 2.00000 90 -8.3214 2.00000 91 -8.2395 2.00000 92 -8.2395 2.00000 93 -7.9940 2.00000 94 -7.9940 2.00000 95 -7.9204 2.00000 96 -7.9204 2.00000 97 -7.7731 2.00000 98 -7.7731 2.00000 99 -7.6937 2.00000 100 -7.6937 2.00000 101 -7.6346 2.00000 102 -7.6346 2.00000 103 -7.4477 2.00000 104 -7.4477 2.00000 105 -7.3772 2.00000 106 -7.3772 2.00000 107 -7.2483 2.00000 108 -7.2482 2.00000 109 -7.2111 2.00000 110 -7.2111 2.00000 111 -7.1435 2.00000 112 -7.1435 2.00000 113 -6.9974 2.00000 114 -6.9974 2.00000 115 -6.8792 2.00000 116 -6.8792 2.00000 117 -6.7640 2.00000 118 -6.7640 2.00000 119 -6.6345 2.00000 120 -6.6344 2.00000 121 -6.5331 2.00000 122 -6.5331 2.00000 123 -6.3871 2.00000 124 -6.3870 2.00000 125 -6.0883 2.00000 126 -6.0883 2.00000 127 -5.4215 2.00000 128 -5.4215 2.00000 129 -5.3145 2.00000 130 -5.3145 2.00000 131 -5.2653 2.00000 132 -5.2653 2.00000 133 -5.1985 2.00000 134 -5.1985 2.00000 135 -5.0611 2.00000 136 -5.0610 2.00000 137 -4.7394 2.00000 138 -4.7394 2.00000 139 -4.5933 2.00000 140 -4.5932 2.00000 141 -4.5357 2.00000 142 -4.5356 2.00000 143 -4.2934 2.00000 144 -4.2933 2.00000 145 -4.2030 2.00000 146 -4.2030 2.00000 147 -4.1462 2.00000 148 -4.1461 2.00000 149 -4.0363 2.00000 150 -4.0363 2.00000 151 -3.8926 2.00000 152 -3.8926 2.00000 153 -3.4831 2.00000 154 -3.4831 2.00000 155 -2.6109 2.00000 156 -2.6108 2.00000 157 -2.4526 1.99995 158 -2.4525 1.99995 159 -2.3350 1.54492 160 -2.3349 1.54299 161 -2.2895 0.58935 162 -2.2895 0.58934 163 -0.3007 0.00000 164 -0.3007 0.00000 165 0.2812 0.00000 166 0.2812 0.00000 167 0.7991 0.00000 168 0.7991 0.00000 169 1.2220 0.00000 170 1.2220 0.00000 171 1.5838 0.00000 172 1.5839 0.00000 173 2.3323 0.00000 174 2.3323 0.00000 175 2.4109 0.00000 176 2.4109 0.00000 177 2.9349 0.00000 178 2.9349 0.00000 179 3.0782 0.00000 180 3.0782 0.00000 181 3.2407 0.00000 182 3.2407 0.00000 183 3.3417 0.00000 184 3.3417 0.00000 185 3.5775 0.00000 186 3.5775 0.00000 187 3.7022 0.00000 188 3.7022 0.00000 189 3.8151 0.00000 190 3.8151 0.00000 191 3.9516 0.00000 192 3.9516 0.00000 193 4.1362 0.00000 194 4.1362 0.00000 195 4.2856 0.00000 196 4.2857 0.00000 197 4.3681 0.00000 198 4.3681 0.00000 199 4.4985 0.00000 200 4.4986 0.00000 201 4.6035 0.00000 202 4.6037 0.00000 203 4.7990 0.00000 204 4.7990 0.00000 205 4.8813 0.00000 206 4.8813 0.00000 207 5.0959 0.00000 208 5.0961 0.00000 209 5.1705 0.00000 210 5.1706 0.00000 211 5.2233 0.00000 212 5.2234 0.00000 213 5.3872 0.00000 214 5.3873 0.00000 215 5.4676 0.00000 216 5.4676 0.00000 217 5.5355 0.00000 218 5.5356 0.00000 219 5.7247 0.00000 220 5.7248 0.00000 221 5.8368 0.00000 222 5.8371 0.00000 223 5.9082 0.00000 224 5.9083 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6406 2.00000 2 -27.6366 2.00000 3 -26.5033 2.00000 4 -26.4852 2.00000 5 -26.2863 2.00000 6 -26.2634 2.00000 7 -25.5242 2.00000 8 -25.5228 2.00000 9 -24.7533 2.00000 10 -24.7529 2.00000 11 -24.6853 2.00000 12 -24.6690 2.00000 13 -24.5962 2.00000 14 -24.5655 2.00000 15 -24.2449 2.00000 16 -24.2275 2.00000 17 -23.5685 2.00000 18 -23.5681 2.00000 19 -23.4476 2.00000 20 -23.4202 2.00000 21 -23.3441 2.00000 22 -23.3243 2.00000 23 -22.9377 2.00000 24 -22.9345 2.00000 25 -22.7863 2.00000 26 -22.7747 2.00000 27 -22.1822 2.00000 28 -22.1783 2.00000 29 -21.9714 2.00000 30 -21.9661 2.00000 31 -21.4501 2.00000 32 -21.4196 2.00000 33 -21.3487 2.00000 34 -21.3179 2.00000 35 -20.6848 2.00000 36 -20.6608 2.00000 37 -20.6094 2.00000 38 -20.5603 2.00000 39 -20.4138 2.00000 40 -20.3365 2.00000 41 -14.2975 2.00000 42 -14.2736 2.00000 43 -14.1966 2.00000 44 -14.1520 2.00000 45 -14.0884 2.00000 46 -13.9183 2.00000 47 -13.3629 2.00000 48 -13.3296 2.00000 49 -12.8862 2.00000 50 -12.7970 2.00000 51 -12.6649 2.00000 52 -12.6163 2.00000 53 -12.2418 2.00000 54 -11.9045 2.00000 55 -11.5118 2.00000 56 -11.4917 2.00000 57 -11.3471 2.00000 58 -11.3020 2.00000 59 -11.2771 2.00000 60 -11.1562 2.00000 61 -10.9939 2.00000 62 -10.9457 2.00000 63 -10.8461 2.00000 64 -10.8051 2.00000 65 -10.6995 2.00000 66 -10.6084 2.00000 67 -10.4701 2.00000 68 -10.4457 2.00000 69 -10.3929 2.00000 70 -10.3010 2.00000 71 -10.2389 2.00000 72 -10.1610 2.00000 73 -9.9763 2.00000 74 -9.9661 2.00000 75 -9.8577 2.00000 76 -9.8347 2.00000 77 -9.8087 2.00000 78 -9.7417 2.00000 79 -9.6056 2.00000 80 -9.4595 2.00000 81 -9.3458 2.00000 82 -9.3357 2.00000 83 -9.2608 2.00000 84 -9.2038 2.00000 85 -9.1193 2.00000 86 -9.0853 2.00000 87 -8.9062 2.00000 88 -8.7216 2.00000 89 -8.3657 2.00000 90 -8.3257 2.00000 91 -8.3044 2.00000 92 -8.1641 2.00000 93 -7.9826 2.00000 94 -7.9815 2.00000 95 -7.9397 2.00000 96 -7.9386 2.00000 97 -7.8233 2.00000 98 -7.8030 2.00000 99 -7.7786 2.00000 100 -7.7275 2.00000 101 -7.6145 2.00000 102 -7.6048 2.00000 103 -7.5345 2.00000 104 -7.4546 2.00000 105 -7.3610 2.00000 106 -7.3467 2.00000 107 -7.2674 2.00000 108 -7.2586 2.00000 109 -7.2284 2.00000 110 -7.1888 2.00000 111 -7.1494 2.00000 112 -7.0596 2.00000 113 -6.9466 2.00000 114 -6.9401 2.00000 115 -6.8891 2.00000 116 -6.8865 2.00000 117 -6.8158 2.00000 118 -6.7336 2.00000 119 -6.6435 2.00000 120 -6.6422 2.00000 121 -6.5889 2.00000 122 -6.5346 2.00000 123 -6.3798 2.00000 124 -6.3688 2.00000 125 -6.1310 2.00000 126 -6.1022 2.00000 127 -5.5392 2.00000 128 -5.5099 2.00000 129 -5.3205 2.00000 130 -5.3195 2.00000 131 -5.2897 2.00000 132 -5.2302 2.00000 133 -5.2100 2.00000 134 -5.1875 2.00000 135 -5.0209 2.00000 136 -4.9670 2.00000 137 -4.8272 2.00000 138 -4.7479 2.00000 139 -4.6336 2.00000 140 -4.5990 2.00000 141 -4.5613 2.00000 142 -4.4991 2.00000 143 -4.3990 2.00000 144 -4.2870 2.00000 145 -4.2295 2.00000 146 -4.2028 2.00000 147 -4.1542 2.00000 148 -4.1458 2.00000 149 -4.0257 2.00000 150 -3.9839 2.00000 151 -3.8545 2.00000 152 -3.8423 2.00000 153 -3.4926 2.00000 154 -3.4904 2.00000 155 -2.6386 2.00000 156 -2.5981 2.00000 157 -2.4571 1.99997 158 -2.4274 1.99922 159 -2.3404 1.63080 160 -2.3372 1.58219 161 -1.9772 0.00000 162 -1.9441 0.00000 163 -0.9738 0.00000 164 -0.7874 0.00000 165 0.1401 0.00000 166 0.2731 0.00000 167 0.9290 0.00000 168 1.0951 0.00000 169 1.6246 0.00000 170 1.6542 0.00000 171 1.8179 0.00000 172 1.9080 0.00000 173 2.0119 0.00000 174 2.1295 0.00000 175 2.4751 0.00000 176 2.5284 0.00000 177 2.6627 0.00000 178 2.8138 0.00000 179 2.8791 0.00000 180 2.9603 0.00000 181 3.2944 0.00000 182 3.3017 0.00000 183 3.4355 0.00000 184 3.4628 0.00000 185 3.6538 0.00000 186 3.7128 0.00000 187 3.7237 0.00000 188 3.7963 0.00000 189 3.8485 0.00000 190 3.8508 0.00000 191 3.9392 0.00000 192 4.0045 0.00000 193 4.0853 0.00000 194 4.0884 0.00000 195 4.2202 0.00000 196 4.3539 0.00000 197 4.4637 0.00000 198 4.4784 0.00000 199 4.5164 0.00000 200 4.5753 0.00000 201 4.6140 0.00000 202 4.6785 0.00000 203 4.7658 0.00000 204 4.7764 0.00000 205 4.8500 0.00000 206 4.9141 0.00000 207 4.9536 0.00000 208 5.0579 0.00000 209 5.1474 0.00000 210 5.1870 0.00000 211 5.2383 0.00000 212 5.2485 0.00000 213 5.3722 0.00000 214 5.4392 0.00000 215 5.4703 0.00000 216 5.5044 0.00000 217 5.5804 0.00000 218 5.6773 0.00000 219 5.6791 0.00000 220 5.7433 0.00000 221 5.8267 0.00000 222 5.8553 0.00000 223 5.8777 0.00000 224 5.9254 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 -0.000 0.000 0.006 -0.001 9.671 30.909 0.001 0.011 -0.002 0.001 0.023 -0.004 0.000 0.001 6.930 0.001 -0.001 10.357 0.001 -0.001 0.002 0.011 0.001 6.930 0.000 0.001 10.357 0.000 -0.000 -0.002 -0.001 0.000 6.930 -0.001 0.000 10.356 0.000 0.001 10.357 0.001 -0.001 14.564 0.002 -0.002 0.006 0.023 0.001 10.357 0.000 0.002 14.564 0.000 -0.001 -0.004 -0.001 0.000 10.356 -0.002 0.000 14.562 -0.001 -0.002 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.007 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.008 0.000 -0.000 0.009 0.000 0.000 0.000 0.000 -0.002 0.008 0.000 -0.002 0.010 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.887 -0.043 -0.003 -0.035 0.008 0.000 0.004 -0.002 0.006 0.007 -0.004 0.004 0.010 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.003 -0.000 0.099 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.001 -0.000 -0.005 -0.035 0.001 0.002 0.101 0.002 -0.000 -0.011 -0.000 -0.001 -0.002 -0.001 0.012 -0.010 0.008 -0.001 0.004 0.002 0.111 -0.001 -0.000 -0.012 -0.004 -0.001 0.007 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 -0.000 0.001 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.001 -0.002 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.006 -0.000 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.002 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.004 0.000 -0.001 -0.001 0.007 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.011 0.004 -0.000 -0.000 0.012 -0.018 -0.000 -0.001 0.002 0.010 0.005 -0.010 0.043 -0.000 0.010 -0.000 -0.005 -0.010 0.003 0.001 0.001 -0.000 0.012 0.013 0.011 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289834 Edisp (eV): -4.95961 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77820.10678 77809.00758-84183.75417 -272.66683 1038.19378 423.64522 Hartree 82726.23101 82972.73264-76944.20648 -148.16383 493.14872 218.82402 E(xc) -1467.98959 -1470.09619 -1470.50443 -0.77360 3.07629 0.96578 Local ************************156852.39296 395.27619 -1389.60151 -584.93349 n-local -845.75577 -845.65544 -849.39764 -0.05641 4.98662 0.70768 augment 207.11005 214.39472 214.41826 1.56194 -9.40115 -3.83662 Kinetic 6063.29110 6164.24318 6168.22748 24.39594 -139.19453 -54.62763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71263 -6.95090 -6.03134 0.03349 0.27932 0.01743 ------------------------------------------------------------------------------------- Total 0.67283 -0.65224 -6.11670 -0.39311 1.48754 0.76239 in kB 0.58079 -0.56302 -5.27995 -0.33933 1.28405 0.65810 external pressure = -1.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.418E+00 -.408E+01 0.145E+03 -.177E+00 0.399E+01 -.147E+03 -.309E+00 0.903E-01 0.120E+01 -.115E-03 0.106E-02 0.634E-02 0.417E+00 -.408E+01 0.145E+03 -.177E+00 0.399E+01 -.147E+03 -.309E+00 0.903E-01 0.120E+01 0.256E-03 -.430E-03 0.605E-02 -.130E+01 0.293E+00 -.282E+03 0.912E+00 0.822E-01 0.280E+03 0.345E+00 -.349E+00 0.206E+01 0.186E-03 -.186E-03 0.140E-01 -.130E+01 0.293E+00 -.282E+03 0.912E+00 0.822E-01 0.280E+03 0.345E+00 -.349E+00 0.206E+01 0.190E-03 -.206E-03 0.140E-01 0.924E+00 -.105E+02 -.263E+03 -.183E+01 0.109E+02 0.260E+03 0.772E+00 -.625E+00 0.359E+01 0.602E-04 0.295E-03 0.301E-01 0.486E+01 0.108E+02 0.993E+03 -.584E+01 -.115E+02 -.997E+03 0.139E+01 0.683E+00 0.463E+01 -.375E-02 0.184E-02 0.151E-01 0.924E+00 -.105E+02 -.263E+03 -.183E+01 0.109E+02 0.260E+03 0.772E+00 -.625E+00 0.359E+01 -.302E-04 0.472E-04 0.297E-01 0.486E+01 0.108E+02 0.993E+03 -.584E+01 -.115E+02 -.997E+03 0.139E+01 0.683E+00 0.463E+01 -.611E-02 -.237E-05 0.248E-01 -.141E+03 0.130E+03 -.374E+03 0.169E+03 -.156E+03 0.381E+03 -.278E+02 0.260E+02 -.782E+01 0.386E-03 -.236E-03 0.317E-01 0.216E+03 -.167E+03 0.110E+04 -.248E+03 0.198E+03 -.112E+04 0.327E+02 -.311E+02 0.139E+02 -.145E-01 0.125E-01 0.527E-02 -.141E+03 0.130E+03 -.374E+03 0.169E+03 -.156E+03 0.381E+03 -.278E+02 0.260E+02 -.782E+01 0.381E-03 -.261E-03 0.321E-01 0.216E+03 -.167E+03 0.110E+04 -.248E+03 0.198E+03 -.112E+04 0.327E+02 -.311E+02 0.139E+02 -.636E-02 0.230E-02 0.526E-02 0.429E+01 -.141E+03 -.660E+03 -.440E+01 0.167E+03 0.688E+03 0.660E-01 -.254E+02 -.278E+02 -.219E-03 -.335E-03 0.382E-01 -.936E+01 0.210E+03 0.127E+04 0.116E+02 -.246E+03 -.131E+04 -.225E+01 0.357E+02 0.380E+02 -.223E-02 -.286E-02 -.484E-02 0.429E+01 -.141E+03 -.660E+03 -.440E+01 0.167E+03 0.688E+03 0.660E-01 -.254E+02 -.278E+02 -.254E-03 -.521E-03 0.381E-01 -.936E+01 0.210E+03 0.127E+04 0.116E+02 -.246E+03 -.131E+04 -.225E+01 0.357E+02 0.380E+02 -.233E-02 -.144E-01 -.106E-01 -.589E+02 -.109E+03 0.245E+03 0.693E+02 0.128E+03 -.288E+03 -.104E+02 -.186E+02 0.424E+02 -.188E-03 -.356E-03 0.212E-01 0.669E+02 0.114E+03 0.546E+03 -.748E+02 -.129E+03 -.515E+03 0.795E+01 0.156E+02 -.319E+02 -.333E-02 -.304E-02 0.213E-01 -.589E+02 -.109E+03 0.245E+03 0.693E+02 0.128E+03 -.288E+03 -.104E+02 -.186E+02 0.424E+02 -.428E-03 -.126E-02 0.207E-01 0.669E+02 0.114E+03 0.546E+03 -.748E+02 -.129E+03 -.515E+03 0.795E+01 0.156E+02 -.319E+02 -.629E-02 -.108E-01 0.324E-01 0.200E+03 0.103E+03 -.246E+03 -.237E+03 -.125E+03 0.244E+03 0.375E+02 0.214E+02 0.137E+01 0.256E-03 0.113E-02 0.286E-01 -.264E+03 -.939E+02 0.100E+04 0.302E+03 0.111E+03 -.100E+04 -.382E+02 -.174E+02 0.188E+01 0.499E-02 0.370E-02 0.113E-01 0.200E+03 0.103E+03 -.246E+03 -.237E+03 -.125E+03 0.244E+03 0.375E+02 0.214E+02 0.137E+01 0.150E-03 0.107E-02 0.280E-01 -.264E+03 -.939E+02 0.100E+04 0.302E+03 0.111E+03 -.100E+04 -.382E+02 -.174E+02 0.188E+01 0.133E-01 0.934E-02 0.144E-01 -.122E+02 -.283E+02 0.216E+03 -.584E+01 0.301E+02 -.249E+03 0.182E+02 -.206E+01 0.327E+02 0.132E-02 0.698E-03 0.193E-01 0.276E+02 0.417E+02 0.607E+03 -.195E+02 -.499E+02 -.577E+03 -.811E+01 0.826E+01 -.298E+02 -.450E-02 0.353E-02 0.216E-01 -.122E+02 -.283E+02 0.216E+03 -.584E+01 0.301E+02 -.249E+03 0.182E+02 -.206E+01 0.327E+02 0.798E-03 -.989E-03 0.197E-01 0.276E+02 0.417E+02 0.607E+03 -.195E+02 -.499E+02 -.577E+03 -.811E+01 0.826E+01 -.298E+02 -.212E-03 -.466E-02 0.202E-01 -.366E+02 0.396E+02 0.164E+02 0.742E+02 -.575E+02 -.154E+02 -.375E+02 0.177E+02 -.130E+01 -.167E-05 -.180E-02 0.222E-01 0.414E+02 -.590E+02 0.761E+03 -.668E+02 0.666E+02 -.745E+03 0.252E+02 -.747E+01 -.152E+02 -.237E-02 -.837E-03 0.185E-01 -.366E+02 0.396E+02 0.164E+02 0.742E+02 -.575E+02 -.154E+02 -.375E+02 0.177E+02 -.130E+01 -.396E-03 -.632E-03 0.221E-01 0.414E+02 -.590E+02 0.761E+03 -.668E+02 0.666E+02 -.745E+03 0.252E+02 -.747E+01 -.152E+02 0.440E-03 0.106E-01 0.189E-01 0.587E+02 -.718E+01 0.247E+03 -.885E+02 0.296E+02 -.243E+03 0.297E+02 -.225E+02 -.409E+01 0.122E-02 0.208E-02 0.243E-01 -.503E+02 0.133E+02 0.513E+03 0.443E+02 -.440E+02 -.501E+03 0.597E+01 0.307E+02 -.121E+02 0.498E-02 0.177E-02 0.183E-01 0.587E+02 -.718E+01 0.247E+03 -.885E+02 0.296E+02 -.243E+03 0.297E+02 -.225E+02 -.409E+01 0.169E-02 0.109E-02 0.199E-01 -.503E+02 0.133E+02 0.513E+03 0.443E+02 -.440E+02 -.501E+03 0.597E+01 0.307E+02 -.121E+02 0.804E-02 0.161E-03 0.233E-01 0.629E+01 0.156E+02 -.782E+03 -.151E+02 -.195E+02 0.811E+03 0.879E+01 0.391E+01 -.285E+02 0.999E-03 -.164E-03 0.458E-01 -.304E+02 0.396E+01 -.973E+03 0.183E+02 0.173E+00 0.935E+03 0.121E+02 -.401E+01 0.380E+02 0.455E-02 -.208E-03 0.423E-01 0.629E+01 0.156E+02 -.782E+03 -.151E+02 -.195E+02 0.811E+03 0.879E+01 0.391E+01 -.285E+02 0.979E-03 -.254E-03 0.458E-01 -.304E+02 0.396E+01 -.973E+03 0.183E+02 0.173E+00 0.935E+03 0.121E+02 -.401E+01 0.380E+02 0.456E-02 -.219E-03 0.422E-01 -.129E+02 0.605E+01 -.769E+03 0.328E+02 -.267E+02 0.777E+03 -.199E+02 0.208E+02 -.785E+01 -.261E-03 0.150E-02 0.450E-01 -.742E+01 0.357E+01 -.104E+04 0.438E+02 0.405E+01 0.105E+04 -.363E+02 -.751E+01 -.757E+01 -.379E-02 0.133E-02 0.391E-01 -.129E+02 0.605E+01 -.769E+03 0.328E+02 -.267E+02 0.777E+03 -.199E+02 0.208E+02 -.785E+01 -.281E-03 0.157E-02 0.450E-01 -.742E+01 0.357E+01 -.104E+04 0.438E+02 0.405E+01 0.105E+04 -.363E+02 -.751E+01 -.757E+01 -.379E-02 0.135E-02 0.391E-01 0.183E+00 -.260E+02 -.106E+04 0.346E+00 0.278E+02 0.101E+04 -.559E+00 -.185E+01 0.401E+02 -.132E-02 0.132E-02 0.268E-01 -.776E+01 0.120E+02 -.532E+03 0.956E+01 -.157E+02 0.562E+03 -.202E+01 0.372E+01 -.301E+02 -.392E-03 -.313E-03 0.397E-01 0.183E+00 -.260E+02 -.106E+04 0.346E+00 0.278E+02 0.101E+04 -.559E+00 -.185E+01 0.401E+02 -.133E-02 0.132E-02 0.267E-01 -.776E+01 0.120E+02 -.532E+03 0.956E+01 -.157E+02 0.562E+03 -.202E+01 0.372E+01 -.301E+02 -.422E-03 -.255E-03 0.399E-01 -.441E+00 -.374E+02 -.482E+02 -.105E+01 0.426E+02 0.553E+02 0.146E+01 -.494E+01 -.675E+01 0.136E-03 0.527E-04 0.368E-02 0.383E+01 0.275E+02 0.183E+03 -.208E+01 -.315E+02 -.189E+03 -.175E+01 0.392E+01 0.600E+01 -.177E-02 0.140E-02 0.402E-02 -.441E+00 -.374E+02 -.482E+02 -.105E+01 0.426E+02 0.553E+02 0.146E+01 -.494E+01 -.675E+01 0.100E-03 -.712E-04 0.378E-02 0.383E+01 0.275E+02 0.183E+03 -.208E+01 -.315E+02 -.189E+03 -.175E+01 0.392E+01 0.600E+01 -.289E-03 -.523E-03 0.317E-02 -.551E+02 0.235E+02 0.233E+02 0.616E+02 -.278E+02 -.224E+02 -.662E+01 0.449E+01 -.861E+00 -.674E-04 0.191E-03 0.326E-02 0.394E+02 -.199E+02 0.128E+03 -.446E+02 0.247E+02 -.129E+03 0.523E+01 -.486E+01 0.177E+01 -.203E-03 0.376E-04 0.326E-02 -.551E+02 0.235E+02 0.233E+02 0.616E+02 -.278E+02 -.224E+02 -.662E+01 0.449E+01 -.861E+00 -.177E-03 -.925E-04 0.328E-02 0.394E+02 -.199E+02 0.128E+03 -.446E+02 0.247E+02 -.129E+03 0.523E+01 -.486E+01 0.177E+01 0.262E-03 -.164E-02 0.405E-02 0.490E+02 0.277E+02 0.394E+02 -.558E+02 -.315E+02 -.415E+02 0.674E+01 0.379E+01 0.224E+01 0.118E-03 -.258E-03 0.336E-02 -.350E+02 -.309E+02 0.131E+03 0.414E+02 0.352E+02 -.131E+03 -.628E+01 -.425E+01 0.333E+00 -.910E-03 -.801E-03 0.357E-02 0.490E+02 0.277E+02 0.394E+02 -.558E+02 -.315E+02 -.415E+02 0.674E+01 0.379E+01 0.224E+01 0.579E-04 -.261E-04 0.337E-02 -.350E+02 -.309E+02 0.131E+03 0.414E+02 0.352E+02 -.131E+03 -.628E+01 -.425E+01 0.333E+00 0.183E-03 0.915E-03 0.284E-02 0.234E+02 -.495E+02 -.279E+02 -.256E+02 0.572E+02 0.310E+02 0.203E+01 -.745E+01 -.296E+01 0.537E-04 -.102E-03 0.397E-02 -.117E+02 0.261E+02 0.194E+03 0.125E+02 -.322E+02 -.199E+03 -.812E+00 0.591E+01 0.510E+01 -.231E-03 0.523E-03 0.253E-02 0.234E+02 -.495E+02 -.279E+02 -.256E+02 0.572E+02 0.310E+02 0.203E+01 -.745E+01 -.296E+01 0.779E-05 0.183E-04 0.387E-02 -.117E+02 0.261E+02 0.194E+03 0.125E+02 -.322E+02 -.199E+03 -.812E+00 0.591E+01 0.510E+01 0.535E-03 0.344E-02 0.272E-02 -.459E+02 0.184E+02 -.115E+02 0.525E+02 -.202E+02 0.165E+02 -.650E+01 0.177E+01 -.503E+01 -.294E-04 0.208E-03 0.356E-02 -.387E+01 -.163E+02 0.169E+03 0.123E+01 0.178E+02 -.176E+03 0.250E+01 -.159E+01 0.654E+01 0.908E-03 0.280E-04 0.336E-02 -.459E+02 0.184E+02 -.115E+02 0.525E+02 -.202E+02 0.165E+02 -.650E+01 0.177E+01 -.503E+01 -.824E-04 0.149E-03 0.305E-02 -.387E+01 -.163E+02 0.169E+03 0.123E+01 0.178E+02 -.176E+03 0.250E+01 -.159E+01 0.654E+01 0.221E-02 -.187E-03 0.497E-02 0.458E+01 0.380E+02 0.103E+03 -.481E+01 -.427E+02 -.108E+03 0.802E-01 0.469E+01 0.539E+01 -.268E-03 -.144E-03 0.430E-02 -.364E+02 -.611E+02 0.535E+02 0.400E+02 0.678E+02 -.503E+02 -.339E+01 -.684E+01 -.341E+01 0.216E-03 -.136E-03 0.264E-02 0.458E+01 0.380E+02 0.103E+03 -.481E+01 -.427E+02 -.108E+03 0.802E-01 0.469E+01 0.539E+01 -.980E-04 -.515E-04 0.305E-02 -.364E+02 -.611E+02 0.535E+02 0.400E+02 0.678E+02 -.503E+02 -.339E+01 -.684E+01 -.341E+01 0.490E-03 0.175E-04 0.316E-02 0.228E+02 -.254E+02 -.616E+02 -.252E+02 0.300E+02 0.566E+02 0.229E+01 -.451E+01 0.491E+01 0.950E-04 -.204E-04 0.678E-02 0.308E+02 0.500E+02 -.235E+03 -.345E+02 -.547E+02 0.241E+03 0.360E+01 0.468E+01 -.565E+01 0.736E-03 0.453E-03 0.410E-02 0.228E+02 -.254E+02 -.616E+02 -.252E+02 0.300E+02 0.566E+02 0.229E+01 -.451E+01 0.491E+01 0.937E-04 -.370E-04 0.680E-02 0.308E+02 0.500E+02 -.235E+03 -.345E+02 -.547E+02 0.241E+03 0.360E+01 0.468E+01 -.565E+01 0.735E-03 0.452E-03 0.410E-02 -.385E+02 0.171E+02 -.946E+02 0.438E+02 -.198E+02 0.920E+02 -.531E+01 0.273E+01 0.266E+01 -.103E-03 -.110E-04 0.717E-02 -.737E+02 -.320E+02 -.204E+03 0.807E+02 0.351E+02 0.207E+03 -.688E+01 -.302E+01 -.306E+01 -.428E-03 -.310E-03 0.530E-02 -.385E+02 0.171E+02 -.946E+02 0.438E+02 -.198E+02 0.920E+02 -.531E+01 0.273E+01 0.266E+01 -.110E-03 -.302E-04 0.717E-02 -.737E+02 -.320E+02 -.204E+03 0.807E+02 0.351E+02 0.207E+03 -.688E+01 -.302E+01 -.306E+01 -.429E-03 -.312E-03 0.530E-02 0.333E+02 0.459E+01 -.728E+02 -.385E+02 -.669E+01 0.686E+02 0.510E+01 0.196E+01 0.433E+01 0.196E-04 0.374E-04 0.699E-02 0.717E+02 -.327E+02 -.207E+03 -.783E+02 0.357E+02 0.210E+03 0.673E+01 -.310E+01 -.319E+01 -.810E-04 -.211E-04 0.521E-02 0.333E+02 0.459E+01 -.728E+02 -.385E+02 -.669E+01 0.686E+02 0.510E+01 0.196E+01 0.433E+01 0.165E-04 0.577E-04 0.699E-02 0.717E+02 -.327E+02 -.207E+03 -.783E+02 0.357E+02 0.210E+03 0.673E+01 -.310E+01 -.319E+01 -.799E-04 -.193E-04 0.521E-02 0.779E+01 -.650E+02 -.145E+03 -.874E+01 0.730E+02 0.147E+03 0.996E+00 -.799E+01 -.180E+01 -.505E-04 0.321E-03 0.765E-02 0.148E+02 0.472E+02 -.125E+03 -.167E+02 -.532E+02 0.121E+03 0.192E+01 0.586E+01 0.431E+01 -.475E-04 0.393E-03 0.728E-02 0.779E+01 -.650E+02 -.145E+03 -.874E+01 0.730E+02 0.147E+03 0.996E+00 -.799E+01 -.180E+01 -.524E-04 0.325E-03 0.764E-02 0.148E+02 0.472E+02 -.125E+03 -.167E+02 -.532E+02 0.121E+03 0.192E+01 0.586E+01 0.431E+01 -.484E-04 0.395E-03 0.729E-02 0.695E+02 -.508E+01 -.227E+03 -.762E+02 0.537E+01 0.232E+03 0.672E+01 -.337E+00 -.458E+01 0.326E-03 0.171E-03 0.179E-02 0.378E+02 0.403E+01 -.251E+02 -.443E+02 -.470E+01 0.210E+02 0.646E+01 0.662E+00 0.416E+01 -.150E-04 -.631E-04 0.570E-02 0.695E+02 -.508E+01 -.227E+03 -.762E+02 0.537E+01 0.232E+03 0.672E+01 -.337E+00 -.458E+01 0.325E-03 0.171E-03 0.178E-02 0.378E+02 0.403E+01 -.251E+02 -.443E+02 -.470E+01 0.210E+02 0.646E+01 0.662E+00 0.416E+01 -.238E-04 -.519E-04 0.575E-02 -.681E+02 -.386E+01 -.229E+03 0.748E+02 0.404E+01 0.234E+03 -.666E+01 -.166E+00 -.481E+01 -.464E-03 -.336E-04 0.169E-02 -.344E+02 0.585E+00 -.239E+02 0.407E+02 -.659E+00 0.192E+02 -.611E+01 0.727E-01 0.460E+01 -.213E-04 0.216E-04 0.570E-02 -.681E+02 -.386E+01 -.229E+03 0.748E+02 0.404E+01 0.234E+03 -.666E+01 -.166E+00 -.481E+01 -.464E-03 -.337E-04 0.170E-02 -.344E+02 0.585E+00 -.239E+02 0.407E+02 -.659E+00 0.192E+02 -.611E+01 0.727E-01 0.460E+01 -.179E-04 0.773E-05 0.563E-02 ----------------------------------------------------------------------------------------------- 0.223E+01 -.742E+02 -.535E+02 0.369E-12 0.176E-12 0.372E-11 -.222E+01 0.742E+02 0.522E+02 -.144E-01 0.212E-01 0.139E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00816 -0.02821 15.18292 -0.056687 -0.008972 -0.060686 3.59707 4.92208 15.18292 -0.056687 -0.008972 -0.060686 6.77808 8.94684 21.10669 -0.051712 0.026015 -0.095540 3.17284 3.99655 21.10669 -0.051712 0.026015 -0.095540 3.21712 8.15161 18.35290 -0.128781 -0.223112 0.296161 3.98677 1.79835 12.40649 0.412864 0.011963 0.124958 6.82235 3.20131 18.35290 -0.128781 -0.223112 0.296161 0.38153 6.74864 12.40649 0.412864 0.011963 0.124958 0.68393 2.20301 18.72111 -0.016961 0.164542 -0.186075 6.54762 7.76173 12.15101 0.076706 -0.023392 -0.012053 4.28916 7.15330 18.72111 -0.016961 0.164542 -0.186075 2.94239 2.81144 12.15101 0.076706 -0.023392 -0.012053 3.18398 9.18725 19.46095 -0.049468 -0.041894 -0.098565 4.04506 0.77763 11.36196 -0.032720 0.162928 0.228279 6.78922 4.23696 19.46095 -0.049468 -0.041894 -0.098565 0.43982 5.72792 11.36196 -0.032720 0.162928 0.228279 3.53746 8.77308 17.06504 -0.031591 0.021217 -0.007004 3.68743 1.14169 13.77975 0.088472 0.143084 -0.237118 7.14269 3.82278 17.06504 -0.031591 0.021217 -0.007004 0.08220 6.09199 13.77975 0.088472 0.143084 -0.237118 1.90045 7.45971 18.32143 0.263601 0.050962 -0.069436 5.33400 2.47367 12.56999 -0.369082 -0.191606 -0.147867 5.50568 2.50942 18.32143 0.263601 0.050962 -0.069436 1.72877 7.42396 12.56999 -0.369082 -0.191606 -0.147867 1.52387 0.68260 16.40451 0.130680 -0.293103 -0.289271 5.56025 9.16374 14.18740 -0.012998 0.060003 0.112257 5.12911 5.63289 16.40451 0.130680 -0.293103 -0.289271 1.95501 4.21345 14.18740 -0.012998 0.060003 0.112257 2.42862 4.95557 17.06959 0.136591 -0.213290 -0.253760 4.93006 4.84673 13.68426 -0.209754 0.117875 0.118332 6.03386 0.00528 17.06959 0.136591 -0.213290 -0.253760 1.32483 9.79702 13.68426 -0.209754 0.117875 0.118332 0.26898 7.86261 15.82225 -0.095022 -0.009390 -0.096885 6.61554 1.94431 14.85888 -0.033115 0.034259 -0.029158 3.87422 2.91231 15.82225 -0.095022 -0.009390 -0.096885 3.01030 6.89461 14.85888 -0.033115 0.034259 -0.029158 1.06531 0.33709 20.49266 -0.052879 -0.006784 0.203768 1.06757 7.64925 22.05231 -0.021934 0.133336 -0.046578 4.67055 5.28739 20.49266 -0.052879 -0.006784 0.203768 4.67281 2.69896 22.05231 -0.021934 0.133336 -0.046578 1.65721 5.20995 20.60645 0.077403 0.104180 0.142326 1.82556 2.55923 22.08084 0.029077 0.109827 0.011456 5.26244 0.25966 20.60645 0.077403 0.104180 0.142326 5.43080 7.50953 22.08084 0.029077 0.109827 0.011456 3.18345 5.15062 23.01368 -0.027583 -0.011568 -0.168528 3.19353 2.75819 19.52994 -0.231251 0.066606 0.143576 6.78869 0.20032 23.01368 -0.027583 -0.011568 -0.168528 6.79876 7.70848 19.52994 -0.231251 0.066606 0.143576 1.37619 1.23148 17.18771 -0.059125 0.185813 0.288613 5.79636 8.64056 13.36722 0.028409 -0.042648 0.016983 4.98142 6.18177 17.18771 -0.059125 0.185813 0.288613 2.19113 3.69026 13.36722 0.028409 -0.042648 0.016983 2.33294 0.14125 16.54025 -0.095611 0.129139 -0.006538 4.85695 9.82615 13.93124 -0.032027 0.011903 0.056137 5.93818 5.09154 16.54025 -0.095611 0.129139 -0.006538 1.25172 4.87586 13.93124 -0.032027 0.011903 0.056137 1.58991 4.51528 16.80390 0.006909 -0.019639 0.118179 5.75788 5.39092 13.63446 0.158555 0.090322 0.182442 5.19515 9.46557 16.80390 0.006909 -0.019639 0.118179 2.15264 0.44062 13.63446 0.158555 0.090322 0.182442 2.16704 5.83073 17.40910 -0.097906 0.202826 0.090772 5.04397 4.10161 13.04807 -0.000542 -0.191489 -0.060929 5.77227 0.88043 17.40910 -0.097906 0.202826 0.090772 1.43874 9.05191 13.04807 -0.000542 -0.191489 -0.060929 1.02582 7.64791 16.39023 0.167347 0.040145 -0.089341 6.26587 2.18676 13.94510 -0.154150 -0.132001 0.094487 4.63106 2.69761 16.39023 0.167347 0.040145 -0.089341 2.66064 7.13705 13.94510 -0.154150 -0.132001 0.094487 0.28133 7.19524 15.06630 -0.140990 -0.031494 0.008929 7.00767 2.74805 15.24534 0.150889 -0.133891 -0.153943 3.88656 2.24494 15.06630 -0.140990 -0.031494 0.008929 3.40244 7.69834 15.24534 0.150889 -0.133891 -0.153943 0.74642 0.98191 19.78476 -0.072337 0.102945 -0.101286 0.65764 7.09448 22.74774 -0.115351 -0.008586 0.024388 4.35165 5.93220 19.78476 -0.072337 0.102945 -0.101286 4.26287 2.14419 22.74774 -0.115351 -0.008586 0.024388 1.89142 9.81241 20.06830 -0.001986 -0.018989 0.010017 1.89097 8.00632 22.44468 0.082501 0.050728 -0.021918 5.49665 4.86211 20.06830 -0.001986 -0.018989 0.010017 5.49621 3.05602 22.44468 0.082501 0.050728 -0.021918 0.91032 4.93518 19.98564 -0.100399 -0.155489 0.107118 0.99816 2.92445 22.45748 0.148226 -0.044128 -0.096161 4.51556 -0.01512 19.98564 -0.100399 -0.155489 0.107118 4.60340 7.87475 22.45748 0.148226 -0.044128 -0.096161 1.53267 6.15565 20.81748 0.056479 -0.042431 -0.095582 1.54602 1.78795 21.51060 0.059421 -0.135239 -0.071616 5.13791 1.20535 20.81748 0.056479 -0.042431 -0.095582 5.15126 6.73824 21.51060 0.059421 -0.135239 -0.071616 2.38916 5.18881 23.58402 0.027591 -0.060418 0.057624 2.36721 2.67593 18.98613 -0.000940 0.002780 0.071785 5.99440 0.23851 23.58402 0.027591 -0.060418 0.057624 5.97245 7.62623 18.98613 -0.000940 0.002780 0.071785 0.35496 0.21540 23.60615 0.006834 0.001871 0.057840 0.37541 7.70297 18.92557 0.184347 0.014286 -0.070592 3.96020 5.16569 23.60615 0.006834 0.001871 0.057840 3.98065 2.75267 18.92557 0.184347 0.014286 -0.070592 ----------------------------------------------------------------------------------- total drift: -0.005303 0.000265 0.004261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5369661318 eV energy without entropy= -501.4790308319 energy(sigma->0) = -501.50799848 d Force = 0.4634709E-01[-0.137E-02, 0.941E-01] d Energy = 0.4621459E-01 0.133E-03 d Force =-0.6927755E+02[-0.686E+02,-0.699E+02] d Ewald =-0.6927828E+02 0.729E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2149936E-01 (-0.1523314E+01) number of electron 320.0000006 magnetization augmentation part 24.3223643 magnetization free energy = -0.496598863795E+03 energy without entropy= -0.496548300388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2631210E+00 (-0.4354414E-01) number of electron 320.0000007 magnetization augmentation part 24.0790922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2434 0.2434 free energy = -0.496861984812E+03 energy without entropy= -0.496800006673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2220215E+00 (-0.3178459E-01) number of electron 320.0000006 magnetization augmentation part 24.3738225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6246 1.1023 0.1469 free energy = -0.496639963309E+03 energy without entropy= -0.496608151720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2871788E-01 (-0.3184146E-02) number of electron 320.0000007 magnetization augmentation part 24.1367144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 1.1488 0.3440 0.1226 free energy = -0.496668681187E+03 energy without entropy= -0.496614926972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2215527E-01 (-0.4468796E-01) number of electron 320.0000006 magnetization augmentation part 24.1685284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 1.3423 0.9013 0.1302 0.0721 free energy = -0.496690836455E+03 energy without entropy= -0.496655716145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1624947E-01 (-0.3277934E-01) number of electron 320.0000006 magnetization augmentation part 24.3995703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 2.1416 0.9272 0.5325 0.1246 0.0743 free energy = -0.496674586982E+03 energy without entropy= -0.496653570877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3195823E-01 (-0.6290363E-03) number of electron 320.0000006 magnetization augmentation part 24.3803537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 2.4530 0.9221 0.6594 0.6594 0.1253 0.0741 free energy = -0.496642628751E+03 energy without entropy= -0.496613683941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1812269E-01 (-0.2214939E-03) number of electron 320.0000006 magnetization augmentation part 24.2977136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.4639 0.7969 0.7969 0.9167 0.6775 0.1253 0.0741 free energy = -0.496624506062E+03 energy without entropy= -0.496568692728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2791777E-03 (-0.2172627E-03) number of electron 320.0000006 magnetization augmentation part 24.3092990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 2.4087 1.0013 1.0013 0.7346 0.7346 0.7923 0.1253 0.0741 free energy = -0.496624785240E+03 energy without entropy= -0.496570917829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3247617E-03 (-0.2678607E-04) number of electron 320.0000006 magnetization augmentation part 24.2779553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 2.4402 1.2337 1.2337 1.0891 1.0891 0.6286 0.6286 0.1253 0.0741 free energy = -0.496624460478E+03 energy without entropy= -0.496564600796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1547825E-03 (-0.5565783E-04) number of electron 320.0000006 magnetization augmentation part 24.2925132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 2.3843 1.3723 1.1805 1.1805 1.1495 0.6560 0.6560 0.1253 0.0741 0.4196 free energy = -0.496624305696E+03 energy without entropy= -0.496566985491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4750571E-05 (-0.4529718E-05) number of electron 320.0000006 magnetization augmentation part 24.2925132 magnetization free energy = -0.496624310446E+03 energy without entropy= -0.496567259802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2857 2 -41.2858 3 -44.5198 4 -44.5198 5 -99.2753 6 -96.3678 7 -99.2752 8 -96.3670 9 -79.0414 10 -76.1836 11 -79.0414 12 -76.1848 13 -79.1277 14 -76.0023 15 -79.1276 16 -76.0005 17 -78.6259 18 -76.3883 19 -78.6258 20 -76.3880 21 -78.8848 22 -76.3600 23 -78.8847 24 -76.3588 25 -78.1541 26 -76.8129 27 -78.1542 28 -76.8129 29 -78.1161 30 -76.6634 31 -78.1161 32 -76.6632 33 -77.4986 34 -77.3968 35 -77.4984 36 -77.3971 37 -80.0304 38 -81.8381 39 -80.0304 40 -81.8381 41 -80.0036 42 -80.9420 43 -80.0036 44 -80.9420 45 -81.6633 46 -79.5979 47 -81.6633 48 -79.5979 49 -42.0691 50 -39.9269 51 -42.0692 52 -39.9269 53 -41.8515 54 -40.0525 55 -41.8516 56 -40.0524 57 -41.7337 58 -39.9387 59 -41.7337 60 -39.9386 61 -41.9473 62 -40.0287 63 -41.9472 64 -40.0284 65 -41.6124 66 -40.2426 67 -41.6120 68 -40.2429 69 -40.3603 70 -41.3736 71 -40.3600 72 -41.3740 73 -43.0000 74 -45.4149 75 -43.0000 76 -45.4149 77 -42.8294 78 -45.4435 79 -42.8294 80 -45.4435 81 -42.7772 82 -44.8620 83 -42.7772 84 -44.8620 85 -43.8863 86 -43.9282 87 -43.8863 88 -43.9283 89 -45.3473 90 -42.9390 91 -45.3473 92 -42.9390 93 -45.3524 94 -42.7135 95 -45.3524 96 -42.7134 E-fermi : -2.3002 XC(G=0): -4.4079 alpha+bet : -3.1374 Fermi energy: -2.3002408573 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6776 2.00000 2 -27.6646 2.00000 3 -26.4863 2.00000 4 -26.4618 2.00000 5 -26.2446 2.00000 6 -26.2252 2.00000 7 -25.5239 2.00000 8 -25.5199 2.00000 9 -24.8398 2.00000 10 -24.8267 2.00000 11 -24.7334 2.00000 12 -24.6677 2.00000 13 -24.5262 2.00000 14 -24.5233 2.00000 15 -24.2105 2.00000 16 -24.1963 2.00000 17 -23.5431 2.00000 18 -23.5361 2.00000 19 -23.5044 2.00000 20 -23.4740 2.00000 21 -23.4117 2.00000 22 -23.3666 2.00000 23 -22.8855 2.00000 24 -22.8268 2.00000 25 -22.7854 2.00000 26 -22.7693 2.00000 27 -22.1683 2.00000 28 -22.1665 2.00000 29 -21.9730 2.00000 30 -21.9721 2.00000 31 -21.5290 2.00000 32 -21.4147 2.00000 33 -21.3449 2.00000 34 -21.2968 2.00000 35 -20.6739 2.00000 36 -20.6634 2.00000 37 -20.6406 2.00000 38 -20.6254 2.00000 39 -20.5376 2.00000 40 -20.4133 2.00000 41 -14.2908 2.00000 42 -14.2738 2.00000 43 -14.1575 2.00000 44 -14.1453 2.00000 45 -14.0198 2.00000 46 -13.7102 2.00000 47 -13.3543 2.00000 48 -13.3431 2.00000 49 -12.8084 2.00000 50 -12.7366 2.00000 51 -12.6958 2.00000 52 -12.5244 2.00000 53 -12.3399 2.00000 54 -12.0894 2.00000 55 -11.6601 2.00000 56 -11.4559 2.00000 57 -11.3500 2.00000 58 -11.2050 2.00000 59 -11.1207 2.00000 60 -11.0430 2.00000 61 -10.9378 2.00000 62 -10.8988 2.00000 63 -10.8706 2.00000 64 -10.8043 2.00000 65 -10.7633 2.00000 66 -10.7227 2.00000 67 -10.6708 2.00000 68 -10.5016 2.00000 69 -10.3530 2.00000 70 -10.2166 2.00000 71 -10.1865 2.00000 72 -10.0241 2.00000 73 -9.9866 2.00000 74 -9.9618 2.00000 75 -9.9049 2.00000 76 -9.8737 2.00000 77 -9.8052 2.00000 78 -9.6815 2.00000 79 -9.5927 2.00000 80 -9.5667 2.00000 81 -9.4992 2.00000 82 -9.3206 2.00000 83 -9.2780 2.00000 84 -9.1295 2.00000 85 -9.0421 2.00000 86 -8.8788 2.00000 87 -8.7986 2.00000 88 -8.7748 2.00000 89 -8.3597 2.00000 90 -8.3146 2.00000 91 -8.3142 2.00000 92 -8.1872 2.00000 93 -8.1160 2.00000 94 -8.0953 2.00000 95 -7.9733 2.00000 96 -7.9027 2.00000 97 -7.8955 2.00000 98 -7.7778 2.00000 99 -7.7175 2.00000 100 -7.6749 2.00000 101 -7.5636 2.00000 102 -7.5424 2.00000 103 -7.4495 2.00000 104 -7.3739 2.00000 105 -7.3367 2.00000 106 -7.3347 2.00000 107 -7.2920 2.00000 108 -7.2828 2.00000 109 -7.2508 2.00000 110 -7.1630 2.00000 111 -7.1607 2.00000 112 -7.0258 2.00000 113 -6.9961 2.00000 114 -6.9865 2.00000 115 -6.9225 2.00000 116 -6.8638 2.00000 117 -6.8331 2.00000 118 -6.7367 2.00000 119 -6.6713 2.00000 120 -6.6206 2.00000 121 -6.5529 2.00000 122 -6.5057 2.00000 123 -6.4741 2.00000 124 -6.4304 2.00000 125 -6.1628 2.00000 126 -6.0323 2.00000 127 -5.4342 2.00000 128 -5.4283 2.00000 129 -5.3331 2.00000 130 -5.3029 2.00000 131 -5.2185 2.00000 132 -5.2029 2.00000 133 -5.1768 2.00000 134 -5.1491 2.00000 135 -5.0678 2.00000 136 -4.9887 2.00000 137 -4.9088 2.00000 138 -4.7007 2.00000 139 -4.6733 2.00000 140 -4.6370 2.00000 141 -4.6237 2.00000 142 -4.4748 2.00000 143 -4.3529 2.00000 144 -4.2584 2.00000 145 -4.2126 2.00000 146 -4.2010 2.00000 147 -4.1706 2.00000 148 -4.1162 2.00000 149 -4.0654 2.00000 150 -4.0644 2.00000 151 -3.9311 2.00000 152 -3.9270 2.00000 153 -3.5068 2.00000 154 -3.4964 2.00000 155 -2.6718 2.00000 156 -2.6582 2.00000 157 -2.6026 2.00000 158 -2.4840 2.00000 159 -2.4259 1.99962 160 -2.3343 1.66495 161 -2.3109 1.23773 162 -1.4068 0.00000 163 -1.1737 0.00000 164 -0.2750 0.00000 165 0.0925 0.00000 166 0.6938 0.00000 167 0.8538 0.00000 168 0.9593 0.00000 169 1.2791 0.00000 170 1.3879 0.00000 171 1.4685 0.00000 172 1.9941 0.00000 173 2.0083 0.00000 174 2.3091 0.00000 175 2.3642 0.00000 176 2.5713 0.00000 177 2.5874 0.00000 178 2.6895 0.00000 179 3.0502 0.00000 180 3.1000 0.00000 181 3.2261 0.00000 182 3.2454 0.00000 183 3.3465 0.00000 184 3.4894 0.00000 185 3.5693 0.00000 186 3.6377 0.00000 187 3.6998 0.00000 188 3.7361 0.00000 189 3.8604 0.00000 190 3.9075 0.00000 191 4.0017 0.00000 192 4.0172 0.00000 193 4.0523 0.00000 194 4.1646 0.00000 195 4.2786 0.00000 196 4.2995 0.00000 197 4.3609 0.00000 198 4.3830 0.00000 199 4.4022 0.00000 200 4.4812 0.00000 201 4.5817 0.00000 202 4.6255 0.00000 203 4.7422 0.00000 204 4.8931 0.00000 205 4.9631 0.00000 206 5.0094 0.00000 207 5.0298 0.00000 208 5.0463 0.00000 209 5.1205 0.00000 210 5.2478 0.00000 211 5.2521 0.00000 212 5.2925 0.00000 213 5.4417 0.00000 214 5.4899 0.00000 215 5.5054 0.00000 216 5.5762 0.00000 217 5.6408 0.00000 218 5.7148 0.00000 219 5.7229 0.00000 220 5.7700 0.00000 221 5.8138 0.00000 222 5.8232 0.00000 223 5.9161 0.00000 224 5.9718 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6723 2.00000 2 -27.6657 2.00000 3 -26.4793 2.00000 4 -26.4670 2.00000 5 -26.2402 2.00000 6 -26.2304 2.00000 7 -25.5240 2.00000 8 -25.5220 2.00000 9 -24.8364 2.00000 10 -24.8297 2.00000 11 -24.6871 2.00000 12 -24.6418 2.00000 13 -24.5836 2.00000 14 -24.5740 2.00000 15 -24.2333 2.00000 16 -24.2329 2.00000 17 -23.5096 2.00000 18 -23.5089 2.00000 19 -23.4921 2.00000 20 -23.4637 2.00000 21 -23.3818 2.00000 22 -23.3553 2.00000 23 -22.9146 2.00000 24 -22.8883 2.00000 25 -22.7449 2.00000 26 -22.7322 2.00000 27 -22.1672 2.00000 28 -22.1660 2.00000 29 -21.9773 2.00000 30 -21.9767 2.00000 31 -21.4890 2.00000 32 -21.4221 2.00000 33 -21.3447 2.00000 34 -21.3311 2.00000 35 -20.6851 2.00000 36 -20.6746 2.00000 37 -20.6364 2.00000 38 -20.6313 2.00000 39 -20.4887 2.00000 40 -20.4301 2.00000 41 -14.2749 2.00000 42 -14.2640 2.00000 43 -14.1643 2.00000 44 -14.1480 2.00000 45 -14.0517 2.00000 46 -13.9411 2.00000 47 -13.3582 2.00000 48 -13.3510 2.00000 49 -12.8608 2.00000 50 -12.7755 2.00000 51 -12.6512 2.00000 52 -12.5192 2.00000 53 -12.2387 2.00000 54 -11.9380 2.00000 55 -11.5674 2.00000 56 -11.4418 2.00000 57 -11.3867 2.00000 58 -11.3490 2.00000 59 -11.0424 2.00000 60 -11.0405 2.00000 61 -10.9681 2.00000 62 -10.8794 2.00000 63 -10.8359 2.00000 64 -10.7551 2.00000 65 -10.7142 2.00000 66 -10.6725 2.00000 67 -10.5405 2.00000 68 -10.4994 2.00000 69 -10.3445 2.00000 70 -10.2712 2.00000 71 -10.2098 2.00000 72 -10.1709 2.00000 73 -9.9567 2.00000 74 -9.9279 2.00000 75 -9.8864 2.00000 76 -9.8112 2.00000 77 -9.7666 2.00000 78 -9.7392 2.00000 79 -9.6563 2.00000 80 -9.5890 2.00000 81 -9.4249 2.00000 82 -9.2784 2.00000 83 -9.1828 2.00000 84 -9.0938 2.00000 85 -9.0580 2.00000 86 -8.9736 2.00000 87 -8.8192 2.00000 88 -8.8063 2.00000 89 -8.3518 2.00000 90 -8.3170 2.00000 91 -8.2870 2.00000 92 -8.2141 2.00000 93 -8.1078 2.00000 94 -8.0959 2.00000 95 -7.9620 2.00000 96 -7.9243 2.00000 97 -7.8774 2.00000 98 -7.7993 2.00000 99 -7.7468 2.00000 100 -7.7252 2.00000 101 -7.6750 2.00000 102 -7.6239 2.00000 103 -7.4211 2.00000 104 -7.4045 2.00000 105 -7.3677 2.00000 106 -7.3442 2.00000 107 -7.2668 2.00000 108 -7.2390 2.00000 109 -7.2033 2.00000 110 -7.1652 2.00000 111 -7.1622 2.00000 112 -7.1268 2.00000 113 -6.9654 2.00000 114 -6.9082 2.00000 115 -6.8546 2.00000 116 -6.8447 2.00000 117 -6.8238 2.00000 118 -6.7596 2.00000 119 -6.6241 2.00000 120 -6.6177 2.00000 121 -6.5670 2.00000 122 -6.5411 2.00000 123 -6.4729 2.00000 124 -6.4714 2.00000 125 -6.1431 2.00000 126 -6.0594 2.00000 127 -5.5377 2.00000 128 -5.5319 2.00000 129 -5.3688 2.00000 130 -5.3019 2.00000 131 -5.2206 2.00000 132 -5.2115 2.00000 133 -5.1839 2.00000 134 -5.1661 2.00000 135 -5.0376 2.00000 136 -4.9692 2.00000 137 -4.7956 2.00000 138 -4.7642 2.00000 139 -4.7004 2.00000 140 -4.6664 2.00000 141 -4.5928 2.00000 142 -4.5363 2.00000 143 -4.3571 2.00000 144 -4.3030 2.00000 145 -4.2383 2.00000 146 -4.2291 2.00000 147 -4.1545 2.00000 148 -4.1452 2.00000 149 -4.0506 2.00000 150 -4.0459 2.00000 151 -3.8734 2.00000 152 -3.8660 2.00000 153 -3.5172 2.00000 154 -3.5068 2.00000 155 -2.6439 2.00000 156 -2.6148 2.00000 157 -2.4616 1.99999 158 -2.4335 1.99984 159 -2.3384 1.71897 160 -2.3267 1.54545 161 -2.2972 0.93216 162 -1.4491 0.00000 163 -1.0161 0.00000 164 -0.4642 0.00000 165 -0.3063 0.00000 166 0.1842 0.00000 167 0.5342 0.00000 168 1.1536 0.00000 169 1.5136 0.00000 170 1.6778 0.00000 171 1.9329 0.00000 172 1.9606 0.00000 173 2.4938 0.00000 174 2.5009 0.00000 175 2.5430 0.00000 176 2.6189 0.00000 177 2.7996 0.00000 178 2.8709 0.00000 179 2.9374 0.00000 180 2.9895 0.00000 181 3.1505 0.00000 182 3.1788 0.00000 183 3.4677 0.00000 184 3.5036 0.00000 185 3.5968 0.00000 186 3.6153 0.00000 187 3.6468 0.00000 188 3.7649 0.00000 189 3.8346 0.00000 190 3.8568 0.00000 191 3.9289 0.00000 192 4.0585 0.00000 193 4.0721 0.00000 194 4.1199 0.00000 195 4.1954 0.00000 196 4.2359 0.00000 197 4.3461 0.00000 198 4.4162 0.00000 199 4.4243 0.00000 200 4.5245 0.00000 201 4.5671 0.00000 202 4.5755 0.00000 203 4.6827 0.00000 204 4.7345 0.00000 205 4.7511 0.00000 206 4.7972 0.00000 207 4.9131 0.00000 208 5.0348 0.00000 209 5.1844 0.00000 210 5.2237 0.00000 211 5.2826 0.00000 212 5.2861 0.00000 213 5.3586 0.00000 214 5.3914 0.00000 215 5.5286 0.00000 216 5.6099 0.00000 217 5.6244 0.00000 218 5.6535 0.00000 219 5.7328 0.00000 220 5.7686 0.00000 221 5.8082 0.00000 222 5.8834 0.00000 223 5.8835 0.00000 224 5.9909 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6712 2.00000 2 -27.6711 2.00000 3 -26.4745 2.00000 4 -26.4745 2.00000 5 -26.2345 2.00000 6 -26.2345 2.00000 7 -25.5220 2.00000 8 -25.5220 2.00000 9 -24.8336 2.00000 10 -24.8329 2.00000 11 -24.7006 2.00000 12 -24.7006 2.00000 13 -24.5247 2.00000 14 -24.5247 2.00000 15 -24.2038 2.00000 16 -24.2037 2.00000 17 -23.5326 2.00000 18 -23.5325 2.00000 19 -23.5096 2.00000 20 -23.5096 2.00000 21 -23.3739 2.00000 22 -23.3739 2.00000 23 -22.8573 2.00000 24 -22.8572 2.00000 25 -22.7779 2.00000 26 -22.7779 2.00000 27 -22.1674 2.00000 28 -22.1672 2.00000 29 -21.9730 2.00000 30 -21.9727 2.00000 31 -21.4727 2.00000 32 -21.4726 2.00000 33 -21.3233 2.00000 34 -21.3231 2.00000 35 -20.6635 2.00000 36 -20.6626 2.00000 37 -20.6415 2.00000 38 -20.6408 2.00000 39 -20.4694 2.00000 40 -20.4692 2.00000 41 -14.2825 2.00000 42 -14.2825 2.00000 43 -14.1498 2.00000 44 -14.1498 2.00000 45 -13.8853 2.00000 46 -13.8852 2.00000 47 -13.3482 2.00000 48 -13.3482 2.00000 49 -12.7866 2.00000 50 -12.7866 2.00000 51 -12.5622 2.00000 52 -12.5622 2.00000 53 -12.2425 2.00000 54 -12.2425 2.00000 55 -11.5252 2.00000 56 -11.5252 2.00000 57 -11.2448 2.00000 58 -11.2447 2.00000 59 -11.1572 2.00000 60 -11.1572 2.00000 61 -10.9270 2.00000 62 -10.9270 2.00000 63 -10.8266 2.00000 64 -10.8264 2.00000 65 -10.7899 2.00000 66 -10.7899 2.00000 67 -10.4817 2.00000 68 -10.4817 2.00000 69 -10.3593 2.00000 70 -10.3593 2.00000 71 -10.1356 2.00000 72 -10.1356 2.00000 73 -9.9831 2.00000 74 -9.9830 2.00000 75 -9.8459 2.00000 76 -9.8457 2.00000 77 -9.7045 2.00000 78 -9.7045 2.00000 79 -9.5126 2.00000 80 -9.5126 2.00000 81 -9.4227 2.00000 82 -9.4227 2.00000 83 -9.2138 2.00000 84 -9.2137 2.00000 85 -9.0762 2.00000 86 -9.0761 2.00000 87 -8.8003 2.00000 88 -8.8003 2.00000 89 -8.3199 2.00000 90 -8.3199 2.00000 91 -8.2227 2.00000 92 -8.2227 2.00000 93 -7.9985 2.00000 94 -7.9984 2.00000 95 -7.9293 2.00000 96 -7.9291 2.00000 97 -7.7711 2.00000 98 -7.7711 2.00000 99 -7.7083 2.00000 100 -7.7081 2.00000 101 -7.6326 2.00000 102 -7.6325 2.00000 103 -7.4583 2.00000 104 -7.4583 2.00000 105 -7.3876 2.00000 106 -7.3874 2.00000 107 -7.2531 2.00000 108 -7.2529 2.00000 109 -7.2161 2.00000 110 -7.2160 2.00000 111 -7.1411 2.00000 112 -7.1410 2.00000 113 -6.9963 2.00000 114 -6.9962 2.00000 115 -6.8735 2.00000 116 -6.8735 2.00000 117 -6.7639 2.00000 118 -6.7639 2.00000 119 -6.6491 2.00000 120 -6.6490 2.00000 121 -6.5345 2.00000 122 -6.5344 2.00000 123 -6.4065 2.00000 124 -6.4064 2.00000 125 -6.1086 2.00000 126 -6.1085 2.00000 127 -5.4276 2.00000 128 -5.4276 2.00000 129 -5.2973 2.00000 130 -5.2973 2.00000 131 -5.2451 2.00000 132 -5.2450 2.00000 133 -5.1736 2.00000 134 -5.1736 2.00000 135 -5.0504 2.00000 136 -5.0503 2.00000 137 -4.7558 2.00000 138 -4.7556 2.00000 139 -4.6293 2.00000 140 -4.6289 2.00000 141 -4.5610 2.00000 142 -4.5608 2.00000 143 -4.3145 2.00000 144 -4.3142 2.00000 145 -4.2241 2.00000 146 -4.2238 2.00000 147 -4.1602 2.00000 148 -4.1598 2.00000 149 -4.0621 2.00000 150 -4.0619 2.00000 151 -3.9176 2.00000 152 -3.9175 2.00000 153 -3.5001 2.00000 154 -3.4999 2.00000 155 -2.6267 2.00000 156 -2.6264 2.00000 157 -2.4536 1.99999 158 -2.4530 1.99998 159 -2.3281 1.56959 160 -2.3273 1.55542 161 -2.2798 0.56330 162 -2.2798 0.56328 163 -0.2928 0.00000 164 -0.2928 0.00000 165 0.2905 0.00000 166 0.2905 0.00000 167 0.8046 0.00000 168 0.8046 0.00000 169 1.2194 0.00000 170 1.2194 0.00000 171 1.5904 0.00000 172 1.5904 0.00000 173 2.3355 0.00000 174 2.3356 0.00000 175 2.4046 0.00000 176 2.4048 0.00000 177 2.9440 0.00000 178 2.9441 0.00000 179 3.0848 0.00000 180 3.0848 0.00000 181 3.2622 0.00000 182 3.2622 0.00000 183 3.3498 0.00000 184 3.3499 0.00000 185 3.5705 0.00000 186 3.5708 0.00000 187 3.7171 0.00000 188 3.7172 0.00000 189 3.8257 0.00000 190 3.8258 0.00000 191 3.9587 0.00000 192 3.9588 0.00000 193 4.1566 0.00000 194 4.1566 0.00000 195 4.3030 0.00000 196 4.3030 0.00000 197 4.3729 0.00000 198 4.3730 0.00000 199 4.5115 0.00000 200 4.5116 0.00000 201 4.6106 0.00000 202 4.6110 0.00000 203 4.8079 0.00000 204 4.8080 0.00000 205 4.8661 0.00000 206 4.8661 0.00000 207 5.0844 0.00000 208 5.0847 0.00000 209 5.1683 0.00000 210 5.1684 0.00000 211 5.2240 0.00000 212 5.2241 0.00000 213 5.3773 0.00000 214 5.3775 0.00000 215 5.4701 0.00000 216 5.4702 0.00000 217 5.5295 0.00000 218 5.5295 0.00000 219 5.7237 0.00000 220 5.7239 0.00000 221 5.8349 0.00000 222 5.8353 0.00000 223 5.9139 0.00000 224 5.9140 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6711 2.00000 2 -27.6669 2.00000 3 -26.4812 2.00000 4 -26.4646 2.00000 5 -26.2465 2.00000 6 -26.2247 2.00000 7 -25.5239 2.00000 8 -25.5223 2.00000 9 -24.8335 2.00000 10 -24.8326 2.00000 11 -24.6808 2.00000 12 -24.6587 2.00000 13 -24.5863 2.00000 14 -24.5565 2.00000 15 -24.2435 2.00000 16 -24.2260 2.00000 17 -23.5219 2.00000 18 -23.5000 2.00000 19 -23.4904 2.00000 20 -23.4705 2.00000 21 -23.3700 2.00000 22 -23.3589 2.00000 23 -22.9033 2.00000 24 -22.8992 2.00000 25 -22.7453 2.00000 26 -22.7327 2.00000 27 -22.1682 2.00000 28 -22.1646 2.00000 29 -21.9804 2.00000 30 -21.9753 2.00000 31 -21.4694 2.00000 32 -21.4385 2.00000 33 -21.3590 2.00000 34 -21.3175 2.00000 35 -20.6887 2.00000 36 -20.6692 2.00000 37 -20.6436 2.00000 38 -20.6323 2.00000 39 -20.4792 2.00000 40 -20.4343 2.00000 41 -14.2829 2.00000 42 -14.2652 2.00000 43 -14.1722 2.00000 44 -14.1332 2.00000 45 -14.0781 2.00000 46 -13.9006 2.00000 47 -13.3746 2.00000 48 -13.3409 2.00000 49 -12.8510 2.00000 50 -12.7869 2.00000 51 -12.6278 2.00000 52 -12.5949 2.00000 53 -12.2138 2.00000 54 -11.8753 2.00000 55 -11.4978 2.00000 56 -11.4765 2.00000 57 -11.3328 2.00000 58 -11.2792 2.00000 59 -11.2584 2.00000 60 -11.1329 2.00000 61 -10.9727 2.00000 62 -10.9238 2.00000 63 -10.8428 2.00000 64 -10.7964 2.00000 65 -10.6823 2.00000 66 -10.5901 2.00000 67 -10.4628 2.00000 68 -10.4322 2.00000 69 -10.3821 2.00000 70 -10.2831 2.00000 71 -10.2164 2.00000 72 -10.1530 2.00000 73 -9.9461 2.00000 74 -9.9451 2.00000 75 -9.8536 2.00000 76 -9.8308 2.00000 77 -9.8092 2.00000 78 -9.7350 2.00000 79 -9.6109 2.00000 80 -9.4302 2.00000 81 -9.3501 2.00000 82 -9.3275 2.00000 83 -9.2501 2.00000 84 -9.1658 2.00000 85 -9.1421 2.00000 86 -9.0947 2.00000 87 -8.8995 2.00000 88 -8.7147 2.00000 89 -8.3655 2.00000 90 -8.3061 2.00000 91 -8.2992 2.00000 92 -8.1476 2.00000 93 -7.9957 2.00000 94 -7.9838 2.00000 95 -7.9522 2.00000 96 -7.9454 2.00000 97 -7.8265 2.00000 98 -7.8040 2.00000 99 -7.7735 2.00000 100 -7.7434 2.00000 101 -7.6202 2.00000 102 -7.6091 2.00000 103 -7.5423 2.00000 104 -7.4683 2.00000 105 -7.3724 2.00000 106 -7.3638 2.00000 107 -7.2670 2.00000 108 -7.2652 2.00000 109 -7.2293 2.00000 110 -7.1897 2.00000 111 -7.1506 2.00000 112 -7.0623 2.00000 113 -6.9415 2.00000 114 -6.9379 2.00000 115 -6.8892 2.00000 116 -6.8759 2.00000 117 -6.8127 2.00000 118 -6.7380 2.00000 119 -6.6613 2.00000 120 -6.6387 2.00000 121 -6.5855 2.00000 122 -6.5330 2.00000 123 -6.4131 2.00000 124 -6.3817 2.00000 125 -6.1512 2.00000 126 -6.1255 2.00000 127 -5.5464 2.00000 128 -5.5177 2.00000 129 -5.3100 2.00000 130 -5.3046 2.00000 131 -5.2690 2.00000 132 -5.2126 2.00000 133 -5.1917 2.00000 134 -5.1644 2.00000 135 -5.0012 2.00000 136 -4.9649 2.00000 137 -4.8251 2.00000 138 -4.7802 2.00000 139 -4.6577 2.00000 140 -4.6297 2.00000 141 -4.5903 2.00000 142 -4.5363 2.00000 143 -4.4265 2.00000 144 -4.3044 2.00000 145 -4.2472 2.00000 146 -4.2182 2.00000 147 -4.1596 2.00000 148 -4.1568 2.00000 149 -4.0606 2.00000 150 -4.0154 2.00000 151 -3.8803 2.00000 152 -3.8603 2.00000 153 -3.5086 2.00000 154 -3.5079 2.00000 155 -2.6520 2.00000 156 -2.6154 2.00000 157 -2.4615 1.99999 158 -2.4272 1.99967 159 -2.3317 1.62632 160 -2.3300 1.60068 161 -1.9660 0.00000 162 -1.9336 0.00000 163 -0.9635 0.00000 164 -0.7852 0.00000 165 0.1506 0.00000 166 0.2758 0.00000 167 0.9355 0.00000 168 1.0957 0.00000 169 1.6317 0.00000 170 1.6509 0.00000 171 1.8291 0.00000 172 1.9166 0.00000 173 2.0156 0.00000 174 2.1332 0.00000 175 2.4720 0.00000 176 2.5255 0.00000 177 2.6664 0.00000 178 2.8173 0.00000 179 2.8731 0.00000 180 2.9647 0.00000 181 3.3128 0.00000 182 3.3152 0.00000 183 3.4344 0.00000 184 3.4682 0.00000 185 3.6670 0.00000 186 3.7302 0.00000 187 3.7332 0.00000 188 3.7905 0.00000 189 3.8669 0.00000 190 3.8782 0.00000 191 3.9651 0.00000 192 4.0117 0.00000 193 4.0872 0.00000 194 4.1003 0.00000 195 4.2445 0.00000 196 4.3548 0.00000 197 4.4690 0.00000 198 4.4736 0.00000 199 4.5258 0.00000 200 4.5812 0.00000 201 4.6033 0.00000 202 4.6713 0.00000 203 4.7582 0.00000 204 4.7752 0.00000 205 4.8521 0.00000 206 4.9146 0.00000 207 4.9608 0.00000 208 5.0666 0.00000 209 5.1486 0.00000 210 5.1941 0.00000 211 5.2343 0.00000 212 5.2553 0.00000 213 5.3702 0.00000 214 5.4312 0.00000 215 5.4621 0.00000 216 5.5015 0.00000 217 5.5766 0.00000 218 5.6699 0.00000 219 5.6731 0.00000 220 5.7396 0.00000 221 5.8259 0.00000 222 5.8374 0.00000 223 5.8751 0.00000 224 5.9204 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.000 0.000 0.006 -0.001 9.672 30.909 0.001 0.010 -0.002 0.002 0.022 -0.004 0.000 0.001 6.930 0.001 -0.001 10.357 0.001 -0.001 0.002 0.010 0.001 6.930 0.000 0.001 10.357 0.000 -0.000 -0.002 -0.001 0.000 6.930 -0.001 0.000 10.356 0.000 0.002 10.357 0.001 -0.001 14.565 0.002 -0.002 0.006 0.022 0.001 10.357 0.000 0.002 14.564 0.000 -0.001 -0.004 -0.001 0.000 10.356 -0.002 0.000 14.563 -0.001 -0.002 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.007 0.000 -0.000 0.008 0.000 0.000 0.000 0.000 -0.002 0.008 0.000 -0.002 0.009 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.888 -0.043 -0.004 -0.034 0.008 0.000 0.004 -0.001 0.007 0.007 -0.004 0.004 0.011 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.004 -0.000 0.099 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.001 -0.000 -0.005 -0.034 0.001 0.002 0.102 0.002 -0.000 -0.011 -0.000 -0.001 -0.002 -0.001 0.011 -0.010 0.008 -0.001 0.004 0.002 0.112 -0.001 -0.000 -0.012 -0.004 -0.001 0.007 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.001 -0.001 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.007 -0.000 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.002 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.004 0.000 -0.001 -0.001 0.007 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.010 0.004 -0.000 -0.000 0.011 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.010 0.044 -0.000 0.011 -0.000 -0.005 -0.010 0.003 0.000 0.001 -0.000 0.012 0.013 0.010 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289806 Edisp (eV): -4.96092 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77883.90159 77849.63387-84233.76438 -265.80506 1032.37184 421.50388 Hartree 82776.10820 83020.42481-76983.05196 -150.35561 492.70388 219.83542 E(xc) -1468.08973 -1470.25907 -1470.69317 -0.75240 3.04343 0.93405 Local ************************156937.40159 392.71248 -1385.86650 -584.61772 n-local -845.17878 -845.34327 -849.20621 0.38248 5.26058 0.83339 augment 207.02869 214.58652 214.65262 1.46484 -9.23701 -3.76984 Kinetic 6061.13130 6166.55141 6171.46237 22.52285 -137.34464 -53.30305 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71132 -6.96070 -6.01599 0.02787 0.29055 0.01945 ------------------------------------------------------------------------------------- Total 2.82696 -0.03633 -6.47648 0.19744 1.22213 1.43558 in kB 2.44023 -0.03136 -5.59051 0.17043 1.05494 1.23919 external pressure = -1.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.780E-01 -.435E+01 0.145E+03 0.137E+00 0.425E+01 -.147E+03 -.293E+00 0.134E+00 0.116E+01 0.143E-02 -.357E-02 0.603E-01 0.806E-01 -.436E+01 0.145E+03 0.137E+00 0.425E+01 -.147E+03 -.293E+00 0.134E+00 0.116E+01 -.985E-03 0.735E-02 0.621E-01 -.128E+01 -.153E+00 -.282E+03 0.901E+00 0.509E+00 0.280E+03 0.340E+00 -.276E+00 0.205E+01 0.681E-03 -.524E-03 0.542E-01 -.128E+01 -.153E+00 -.282E+03 0.901E+00 0.509E+00 0.280E+03 0.340E+00 -.276E+00 0.205E+01 0.661E-03 -.327E-03 0.544E-01 0.774E+00 -.119E+02 -.263E+03 -.167E+01 0.123E+02 0.259E+03 0.957E+00 -.355E+00 0.317E+01 -.270E-03 -.701E-03 0.195E+00 0.799E+01 0.111E+02 0.993E+03 -.876E+01 -.117E+02 -.998E+03 0.846E+00 0.662E+00 0.441E+01 -.168E-01 -.525E-02 0.160E+00 0.773E+00 -.119E+02 -.263E+03 -.167E+01 0.123E+02 0.259E+03 0.957E+00 -.355E+00 0.317E+01 0.349E-03 0.128E-02 0.198E+00 0.798E+01 0.111E+02 0.994E+03 -.876E+01 -.117E+02 -.998E+03 0.846E+00 0.662E+00 0.441E+01 -.483E-02 0.436E-02 0.814E-01 -.143E+03 0.131E+03 -.373E+03 0.171E+03 -.157E+03 0.381E+03 -.282E+02 0.260E+02 -.767E+01 0.308E-03 -.744E-03 0.198E+00 0.216E+03 -.167E+03 0.111E+04 -.249E+03 0.198E+03 -.112E+04 0.325E+02 -.310E+02 0.140E+02 -.181E-01 0.781E-02 0.362E-01 -.143E+03 0.131E+03 -.373E+03 0.171E+03 -.157E+03 0.381E+03 -.282E+02 0.260E+02 -.767E+01 0.321E-03 -.358E-03 0.195E+00 0.216E+03 -.167E+03 0.111E+04 -.249E+03 0.198E+03 -.112E+04 0.325E+02 -.310E+02 0.140E+02 -.782E-01 0.887E-01 0.369E-01 0.443E+01 -.143E+03 -.661E+03 -.465E+01 0.169E+03 0.689E+03 0.168E+00 -.257E+02 -.278E+02 -.814E-03 -.215E-02 0.199E+00 -.838E+01 0.211E+03 0.127E+04 0.105E+02 -.247E+03 -.131E+04 -.218E+01 0.356E+02 0.381E+02 -.684E-03 -.924E-01 -.830E-01 0.443E+01 -.143E+03 -.661E+03 -.465E+01 0.169E+03 0.689E+03 0.168E+00 -.257E+02 -.278E+02 -.564E-03 -.361E-03 0.200E+00 -.838E+01 0.211E+03 0.127E+04 0.105E+02 -.247E+03 -.131E+04 -.218E+01 0.356E+02 0.381E+02 -.178E-02 -.979E-02 -.428E-01 -.584E+02 -.109E+03 0.244E+03 0.685E+02 0.127E+03 -.286E+03 -.103E+02 -.185E+02 0.421E+02 -.160E-03 -.412E-02 0.190E+00 0.688E+02 0.116E+03 0.544E+03 -.769E+02 -.131E+03 -.513E+03 0.814E+01 0.157E+02 -.323E+02 -.283E-01 -.583E-01 0.247E+00 -.584E+02 -.109E+03 0.244E+03 0.685E+02 0.127E+03 -.286E+03 -.103E+02 -.185E+02 0.421E+02 0.138E-02 0.322E-02 0.194E+00 0.688E+02 0.116E+03 0.545E+03 -.769E+02 -.131E+03 -.513E+03 0.814E+01 0.157E+02 -.323E+02 -.694E-02 -.219E-02 0.159E+00 0.202E+03 0.105E+03 -.247E+03 -.240E+03 -.127E+03 0.245E+03 0.377E+02 0.218E+02 0.147E+01 -.938E-03 -.262E-03 0.196E+00 -.268E+03 -.966E+02 0.100E+04 0.307E+03 0.114E+03 -.100E+04 -.388E+02 -.177E+02 0.216E+01 0.908E-01 0.572E-01 0.928E-01 0.202E+03 0.105E+03 -.247E+03 -.240E+03 -.127E+03 0.245E+03 0.377E+02 0.218E+02 0.147E+01 -.309E-03 0.108E-03 0.200E+00 -.268E+03 -.966E+02 0.100E+04 0.307E+03 0.114E+03 -.100E+04 -.388E+02 -.177E+02 0.216E+01 0.260E-01 0.933E-02 0.691E-01 -.112E+02 -.290E+02 0.215E+03 -.749E+01 0.310E+02 -.248E+03 0.186E+02 -.190E+01 0.322E+02 -.331E-02 -.380E-02 0.194E+00 0.281E+02 0.420E+02 0.606E+03 -.198E+02 -.499E+02 -.577E+03 -.838E+01 0.802E+01 -.299E+02 0.615E-02 -.297E-01 0.171E+00 -.112E+02 -.290E+02 0.215E+03 -.749E+01 0.310E+02 -.248E+03 0.186E+02 -.190E+01 0.322E+02 -.173E-03 0.921E-02 0.190E+00 0.281E+02 0.420E+02 0.606E+03 -.198E+02 -.499E+02 -.577E+03 -.838E+01 0.802E+01 -.299E+02 -.231E-01 0.301E-01 0.179E+00 -.358E+02 0.384E+02 0.166E+02 0.732E+02 -.555E+02 -.157E+02 -.373E+02 0.172E+02 -.127E+01 -.565E-03 0.500E-02 0.194E+00 0.413E+02 -.596E+02 0.761E+03 -.670E+02 0.673E+02 -.746E+03 0.257E+02 -.773E+01 -.152E+02 0.541E-02 0.650E-01 0.146E+00 -.358E+02 0.384E+02 0.166E+02 0.732E+02 -.555E+02 -.157E+02 -.373E+02 0.172E+02 -.127E+01 0.197E-02 -.454E-02 0.195E+00 0.413E+02 -.595E+02 0.761E+03 -.670E+02 0.673E+02 -.746E+03 0.257E+02 -.773E+01 -.152E+02 -.149E-01 -.157E-01 0.144E+00 0.590E+02 -.651E+01 0.245E+03 -.893E+02 0.282E+02 -.240E+03 0.303E+02 -.217E+02 -.481E+01 0.111E-03 -.103E-03 0.184E+00 -.501E+02 0.126E+02 0.511E+03 0.426E+02 -.431E+02 -.498E+03 0.744E+01 0.305E+02 -.130E+02 0.265E-01 -.622E-02 0.203E+00 0.590E+02 -.652E+01 0.245E+03 -.893E+02 0.282E+02 -.240E+03 0.303E+02 -.217E+02 -.481E+01 -.291E-02 0.724E-02 0.215E+00 -.501E+02 0.126E+02 0.511E+03 0.426E+02 -.431E+02 -.498E+03 0.744E+01 0.305E+02 -.130E+02 0.625E-02 0.406E-02 0.169E+00 0.775E+01 0.157E+02 -.780E+03 -.173E+02 -.199E+02 0.809E+03 0.944E+01 0.423E+01 -.281E+02 0.396E-02 -.162E-02 0.189E+00 -.314E+02 0.434E+01 -.974E+03 0.194E+02 -.884E-01 0.936E+03 0.120E+02 -.412E+01 0.379E+02 0.254E-01 -.222E-02 0.160E+00 0.775E+01 0.157E+02 -.780E+03 -.173E+02 -.199E+02 0.809E+03 0.944E+01 0.423E+01 -.281E+02 0.404E-02 -.662E-03 0.189E+00 -.314E+02 0.434E+01 -.974E+03 0.194E+02 -.884E-01 0.936E+03 0.120E+02 -.412E+01 0.379E+02 0.255E-01 -.215E-02 0.160E+00 -.127E+02 0.610E+01 -.771E+03 0.324E+02 -.272E+02 0.779E+03 -.198E+02 0.211E+02 -.840E+01 -.512E-02 0.346E-02 0.189E+00 -.710E+01 0.455E+01 -.104E+04 0.434E+02 0.271E+01 0.105E+04 -.362E+02 -.727E+01 -.757E+01 -.169E-01 0.474E-02 0.135E+00 -.127E+02 0.610E+01 -.771E+03 0.324E+02 -.272E+02 0.779E+03 -.198E+02 0.211E+02 -.840E+01 -.502E-02 0.257E-02 0.190E+00 -.710E+01 0.455E+01 -.104E+04 0.434E+02 0.271E+01 0.105E+04 -.362E+02 -.727E+01 -.757E+01 -.168E-01 0.468E-02 0.134E+00 0.362E+00 -.270E+02 -.106E+04 0.123E+00 0.293E+02 0.102E+04 -.506E+00 -.233E+01 0.401E+02 -.943E-02 0.864E-02 0.847E-01 -.905E+01 0.119E+02 -.531E+03 0.113E+02 -.152E+02 0.561E+03 -.219E+01 0.342E+01 -.303E+02 0.178E-02 -.152E-02 0.197E+00 0.361E+00 -.270E+02 -.106E+04 0.123E+00 0.293E+02 0.102E+04 -.506E+00 -.233E+01 0.401E+02 -.942E-02 0.846E-02 0.848E-01 -.905E+01 0.119E+02 -.531E+03 0.113E+02 -.152E+02 0.561E+03 -.219E+01 0.342E+01 -.303E+02 0.197E-02 -.195E-02 0.195E+00 -.676E+00 -.371E+02 -.472E+02 -.690E+00 0.418E+02 0.536E+02 0.141E+01 -.481E+01 -.649E+01 -.180E-03 -.307E-03 0.327E-01 0.444E+01 0.278E+02 0.183E+03 -.269E+01 -.318E+02 -.189E+03 -.171E+01 0.394E+01 0.599E+01 -.119E-02 -.324E-02 0.238E-01 -.677E+00 -.371E+02 -.472E+02 -.690E+00 0.418E+02 0.536E+02 0.141E+01 -.481E+01 -.649E+01 0.392E-04 0.678E-03 0.319E-01 0.445E+01 0.278E+02 0.183E+03 -.269E+01 -.318E+02 -.189E+03 -.171E+01 0.394E+01 0.599E+01 -.119E-01 0.111E-01 0.301E-01 -.560E+02 0.235E+02 0.237E+02 0.628E+02 -.280E+02 -.228E+02 -.677E+01 0.451E+01 -.858E+00 -.250E-03 -.126E-02 0.323E-01 0.396E+02 -.193E+02 0.128E+03 -.448E+02 0.241E+02 -.130E+03 0.522E+01 -.483E+01 0.179E+01 0.219E-02 -.987E-02 0.318E-01 -.560E+02 0.235E+02 0.237E+02 0.628E+02 -.280E+02 -.228E+02 -.677E+01 0.451E+01 -.858E+00 0.450E-03 0.955E-03 0.320E-01 0.396E+02 -.193E+02 0.128E+03 -.448E+02 0.241E+02 -.130E+03 0.522E+01 -.483E+01 0.179E+01 -.110E-02 0.222E-02 0.257E-01 0.491E+02 0.283E+02 0.390E+02 -.558E+02 -.321E+02 -.411E+02 0.673E+01 0.384E+01 0.221E+01 -.400E-03 0.581E-03 0.321E-01 -.354E+02 -.298E+02 0.131E+03 0.417E+02 0.340E+02 -.131E+03 -.628E+01 -.413E+01 0.359E+00 0.112E-02 0.566E-02 0.222E-01 0.491E+02 0.283E+02 0.390E+02 -.558E+02 -.321E+02 -.411E+02 0.673E+01 0.384E+01 0.221E+01 -.201E-05 -.126E-02 0.321E-01 -.354E+02 -.297E+02 0.131E+03 0.417E+02 0.340E+02 -.131E+03 -.628E+01 -.413E+01 0.359E+00 -.649E-02 -.660E-02 0.278E-01 0.234E+02 -.488E+02 -.275E+02 -.254E+02 0.560E+02 0.304E+02 0.198E+01 -.727E+01 -.289E+01 -.125E-04 0.561E-03 0.321E-01 -.125E+02 0.256E+02 0.194E+03 0.133E+02 -.315E+02 -.199E+03 -.875E+00 0.579E+01 0.503E+01 0.426E-02 0.215E-01 0.190E-01 0.234E+02 -.488E+02 -.275E+02 -.254E+02 0.560E+02 0.304E+02 0.198E+01 -.727E+01 -.289E+01 0.292E-03 -.470E-03 0.330E-01 -.125E+02 0.256E+02 0.194E+03 0.133E+02 -.315E+02 -.199E+03 -.875E+00 0.579E+01 0.503E+01 -.144E-02 0.658E-03 0.177E-01 -.471E+02 0.175E+02 -.102E+02 0.537E+02 -.191E+02 0.149E+02 -.658E+01 0.168E+01 -.485E+01 -.140E-03 0.588E-04 0.310E-01 -.513E+01 -.160E+02 0.169E+03 0.259E+01 0.174E+02 -.176E+03 0.240E+01 -.154E+01 0.650E+01 0.126E-01 -.166E-02 0.375E-01 -.471E+02 0.175E+02 -.102E+02 0.537E+02 -.191E+02 0.149E+02 -.658E+01 0.168E+01 -.485E+01 0.364E-04 0.592E-03 0.345E-01 -.512E+01 -.160E+02 0.169E+03 0.259E+01 0.174E+02 -.176E+03 0.240E+01 -.154E+01 0.650E+01 0.361E-02 -.414E-03 0.261E-01 0.438E+01 0.370E+02 0.102E+03 -.458E+01 -.416E+02 -.108E+03 0.457E-01 0.460E+01 0.538E+01 -.242E-03 0.670E-03 0.305E-01 -.385E+02 -.613E+02 0.551E+02 0.423E+02 0.681E+02 -.520E+02 -.361E+01 -.686E+01 -.326E+01 0.231E-02 0.812E-03 0.325E-01 0.438E+01 0.370E+02 0.102E+03 -.458E+01 -.416E+02 -.108E+03 0.457E-01 0.460E+01 0.538E+01 -.139E-02 0.514E-04 0.393E-01 -.385E+02 -.613E+02 0.551E+02 0.423E+02 0.681E+02 -.520E+02 -.361E+01 -.686E+01 -.326E+01 0.572E-03 -.430E-03 0.289E-01 0.221E+02 -.253E+02 -.619E+02 -.244E+02 0.299E+02 0.570E+02 0.222E+01 -.452E+01 0.485E+01 0.315E-03 -.356E-03 0.326E-01 0.310E+02 0.499E+02 -.235E+03 -.347E+02 -.546E+02 0.240E+03 0.364E+01 0.466E+01 -.562E+01 0.501E-02 0.266E-02 0.977E-02 0.221E+02 -.253E+02 -.619E+02 -.244E+02 0.299E+02 0.570E+02 0.222E+01 -.452E+01 0.485E+01 0.321E-03 -.157E-03 0.324E-01 0.310E+02 0.499E+02 -.235E+03 -.347E+02 -.546E+02 0.240E+03 0.364E+01 0.466E+01 -.562E+01 0.501E-02 0.266E-02 0.981E-02 -.390E+02 0.167E+02 -.948E+02 0.445E+02 -.195E+02 0.921E+02 -.541E+01 0.273E+01 0.265E+01 -.218E-03 -.285E-03 0.325E-01 -.739E+02 -.314E+02 -.204E+03 0.809E+02 0.344E+02 0.207E+03 -.689E+01 -.295E+01 -.304E+01 -.324E-02 -.240E-02 0.160E-01 -.390E+02 0.167E+02 -.948E+02 0.445E+02 -.195E+02 0.921E+02 -.541E+01 0.273E+01 0.265E+01 -.190E-03 -.724E-04 0.325E-01 -.739E+02 -.314E+02 -.204E+03 0.809E+02 0.344E+02 0.207E+03 -.689E+01 -.295E+01 -.304E+01 -.323E-02 -.238E-02 0.160E-01 0.329E+02 0.404E+01 -.735E+02 -.380E+02 -.611E+01 0.694E+02 0.503E+01 0.190E+01 0.425E+01 0.207E-03 0.376E-03 0.328E-01 0.720E+02 -.328E+02 -.207E+03 -.788E+02 0.359E+02 0.210E+03 0.679E+01 -.315E+01 -.321E+01 0.213E-03 -.175E-03 0.152E-01 0.329E+02 0.404E+01 -.735E+02 -.380E+02 -.611E+01 0.694E+02 0.503E+01 0.190E+01 0.425E+01 0.218E-03 0.152E-03 0.328E-01 0.720E+02 -.328E+02 -.207E+03 -.788E+02 0.359E+02 0.210E+03 0.679E+01 -.315E+01 -.321E+01 0.215E-03 -.185E-03 0.152E-01 0.779E+01 -.657E+02 -.144E+03 -.872E+01 0.738E+02 0.145E+03 0.100E+01 -.807E+01 -.165E+01 -.265E-03 0.170E-03 0.307E-01 0.143E+02 0.470E+02 -.125E+03 -.162E+02 -.529E+02 0.121E+03 0.186E+01 0.579E+01 0.428E+01 -.231E-03 0.151E-02 0.267E-01 0.779E+01 -.657E+02 -.144E+03 -.872E+01 0.738E+02 0.145E+03 0.100E+01 -.807E+01 -.165E+01 -.253E-03 0.833E-04 0.308E-01 0.143E+02 0.470E+02 -.125E+03 -.162E+02 -.529E+02 0.121E+03 0.186E+01 0.579E+01 0.428E+01 -.220E-03 0.154E-02 0.267E-01 0.694E+02 -.445E+01 -.227E+03 -.759E+02 0.466E+01 0.232E+03 0.668E+01 -.266E+00 -.454E+01 0.288E-02 0.138E-02 -.117E-02 0.377E+02 0.443E+01 -.240E+02 -.443E+02 -.512E+01 0.198E+02 0.649E+01 0.698E+00 0.426E+01 0.170E-03 -.108E-03 0.329E-01 0.694E+02 -.445E+01 -.227E+03 -.759E+02 0.466E+01 0.232E+03 0.668E+01 -.266E+00 -.454E+01 0.289E-02 0.137E-02 -.116E-02 0.377E+02 0.443E+01 -.240E+02 -.443E+02 -.512E+01 0.198E+02 0.649E+01 0.698E+00 0.426E+01 0.235E-03 -.186E-03 0.324E-01 -.681E+02 -.365E+01 -.229E+03 0.746E+02 0.380E+01 0.234E+03 -.663E+01 -.137E+00 -.476E+01 -.429E-02 -.161E-03 -.143E-02 -.336E+02 0.800E+00 -.234E+02 0.396E+02 -.879E+00 0.189E+02 -.595E+01 0.904E-01 0.454E+01 -.221E-04 -.154E-03 0.327E-01 -.681E+02 -.365E+01 -.229E+03 0.746E+02 0.380E+01 0.234E+03 -.663E+01 -.137E+00 -.476E+01 -.429E-02 -.146E-03 -.144E-02 -.336E+02 0.800E+00 -.234E+02 0.396E+02 -.879E+00 0.189E+02 -.595E+01 0.904E-01 0.454E+01 -.397E-04 -.475E-04 0.332E-01 ----------------------------------------------------------------------------------------------- -.151E+01 -.751E+02 -.553E+02 0.298E-12 -.331E-12 -.234E-12 0.154E+01 0.750E+02 0.470E+02 -.324E-01 0.107E+00 0.828E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01027 -0.03299 15.18478 -0.064685 0.017725 -0.053664 3.59496 4.91731 15.18478 -0.064685 0.017725 -0.053664 6.77815 8.94381 21.10829 -0.050196 0.078584 -0.103017 3.17291 3.99352 21.10829 -0.050196 0.078584 -0.103017 3.21532 8.15096 18.36447 0.060898 0.032266 -0.180273 3.99238 1.80070 12.41545 0.061748 0.022966 -0.165522 6.82055 3.20066 18.36447 0.060898 0.032266 -0.180273 0.38714 6.75100 12.41545 0.061748 0.022966 -0.165522 0.68276 2.20862 18.72667 0.133135 0.004240 -0.119718 6.55142 7.76427 12.15790 0.090195 -0.049606 -0.000476 4.28799 7.15891 18.72667 0.133135 0.004240 -0.119718 2.94619 2.81398 12.15790 0.090195 -0.049606 -0.000476 3.18228 9.18642 19.46556 -0.054727 0.074391 0.069248 4.04707 0.78171 11.37076 -0.062552 0.085430 0.188341 6.78751 4.23612 19.46556 -0.054727 0.074391 0.069248 0.44183 5.73200 11.37076 -0.062552 0.085430 0.188341 3.53627 8.77564 17.07238 -0.085245 -0.079763 0.182526 3.69118 1.14842 13.78200 0.044388 0.013287 -0.041892 7.14150 3.82534 17.07238 -0.085245 -0.079763 0.182526 0.08594 6.09872 13.78200 0.044388 0.013287 -0.041892 1.90668 7.45753 18.33208 -0.006958 -0.072062 -0.055516 5.32967 2.47027 12.56933 0.019173 0.016732 -0.054368 5.51192 2.50723 18.33208 -0.006958 -0.072062 -0.055516 1.72443 7.42057 12.56933 0.019173 0.016732 -0.054368 1.52188 0.67722 16.40233 -0.116007 0.097806 0.055149 5.55939 9.16510 14.18878 -0.094236 0.066368 0.064454 5.12711 5.62751 16.40233 -0.116007 0.097806 0.055149 1.95415 4.21480 14.18878 -0.094236 0.066368 0.064454 2.43199 4.95450 17.06557 0.086910 0.063985 -0.128311 4.92801 4.84973 13.68706 -0.000116 0.004301 -0.081719 6.03722 0.00420 17.06557 0.086910 0.063985 -0.128311 1.32278 9.80002 13.68706 -0.000116 0.004301 -0.081719 0.25914 7.85655 15.82206 0.013452 -0.037890 -0.047602 6.60115 1.94317 14.86272 -0.062830 0.009917 -0.161730 3.86437 2.90625 15.82206 0.013452 -0.037890 -0.047602 2.99592 6.89346 14.86272 -0.062830 0.009917 -0.161730 1.06181 0.33591 20.48795 -0.088285 0.092583 0.214025 1.06636 7.65651 22.05311 0.001817 0.130769 -0.014647 4.66705 5.28620 20.48795 -0.088285 0.092583 0.214025 4.67159 2.70621 22.05311 0.001817 0.130769 -0.014647 1.65392 5.20685 20.61275 -0.054172 0.057576 0.038664 1.82996 2.55707 22.07875 0.112795 -0.012453 -0.088459 5.25916 0.25655 20.61275 -0.054172 0.057576 0.038664 5.43520 7.50736 22.07875 0.112795 -0.012453 -0.088459 3.18324 5.15345 23.01473 -0.027104 -0.010016 -0.084208 3.19051 2.75974 19.53231 0.057941 0.030089 -0.052710 6.78847 0.20316 23.01473 -0.027104 -0.010016 -0.084208 6.79574 7.71004 19.53231 0.057941 0.030089 -0.052710 1.37387 1.23524 17.19083 0.015248 -0.081251 -0.085937 5.79084 8.63901 13.36889 0.064397 -0.056579 0.015916 4.97910 6.18554 17.19083 0.015248 -0.081251 -0.085937 2.18560 3.68871 13.36889 0.064397 -0.056579 0.015916 2.33227 0.14506 16.53456 0.078900 0.013725 0.040823 4.85407 9.82513 13.92903 0.008314 0.001042 0.098920 5.93750 5.09535 16.53456 0.078900 0.013725 0.040823 1.24884 4.87484 13.92903 0.008314 0.001042 0.098920 1.59522 4.50857 16.80420 -0.034013 -0.004960 0.130860 5.76454 5.38487 13.63458 0.044017 0.096635 0.237902 5.20045 9.45886 16.80420 -0.034013 -0.004960 0.130860 2.15930 0.43457 13.63458 0.044017 0.096635 0.237902 2.16792 5.83524 17.40806 -0.034539 -0.090521 -0.026542 5.05096 4.10358 13.04683 -0.093963 -0.082389 0.072690 5.77316 0.88495 17.40806 -0.034539 -0.090521 -0.026542 1.44572 9.05388 13.04683 -0.093963 -0.082389 0.072690 1.03217 7.65149 16.37556 0.082380 0.057271 -0.163579 6.26157 2.18125 13.94100 -0.137422 -0.165245 0.183710 4.63741 2.70120 16.37556 0.082380 0.057271 -0.163579 2.65633 7.13155 13.94100 -0.137422 -0.165245 0.183710 0.27636 7.19498 15.05871 -0.148139 -0.021447 0.055399 7.01766 2.74264 15.22822 0.187995 -0.073190 -0.094691 3.88160 2.24469 15.05871 -0.148139 -0.021447 0.055399 3.41243 7.69293 15.22822 0.187995 -0.073190 -0.094691 0.75047 0.98918 19.78153 -0.082593 0.053951 -0.065014 0.65126 7.10315 22.74716 -0.087307 0.002515 0.006979 4.35571 5.93948 19.78153 -0.082593 0.053951 -0.065014 4.25649 2.15285 22.74716 -0.087307 0.002515 0.006979 1.89130 9.81741 20.07007 0.024994 -0.063868 -0.014737 1.89432 8.00635 22.44435 0.033956 0.029105 -0.037749 5.49653 4.86711 20.07007 0.024994 -0.063868 -0.014737 5.49955 3.05605 22.44435 0.033956 0.029105 -0.037749 0.90211 4.93346 19.99112 0.002331 -0.178881 0.169450 1.00498 2.92334 22.45305 0.047586 -0.021910 -0.063298 4.50734 -0.01683 19.99112 0.002331 -0.178881 0.169450 4.61022 7.87364 22.45305 0.047586 -0.021910 -0.063298 1.53034 6.15545 20.80437 0.091535 0.014071 -0.051153 1.55321 1.78373 21.50462 0.059508 -0.048650 0.002928 5.13558 1.20515 20.80437 0.091535 0.014071 -0.051153 5.15844 6.73402 21.50462 0.059508 -0.048650 0.002928 2.38705 5.18307 23.58631 0.119944 -0.059929 0.014173 2.37111 2.67378 18.98318 -0.108132 0.015460 0.064203 5.99229 0.23278 23.58631 0.119944 -0.059929 0.014173 5.97634 7.62408 18.98318 -0.108132 0.015460 0.064203 0.35804 0.21465 23.60632 -0.085523 0.000647 0.013339 0.37415 7.70184 18.92019 0.035185 0.027172 0.116834 3.96327 5.16494 23.60632 -0.085523 0.000647 0.013339 3.97938 2.75155 18.92019 0.035185 0.027172 0.116834 ----------------------------------------------------------------------------------- total drift: -0.003028 -0.002129 -0.009592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5852271249 eV energy without entropy= -501.5281764806 energy(sigma->0) = -501.55670180 d Force = 0.4845615E-01[ 0.146E-01, 0.823E-01] d Energy = 0.4826099E-01 0.195E-03 d Force =-0.5441082E+02[-0.543E+02,-0.545E+02] d Ewald =-0.5441093E+02 0.106E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048261 1 .order -0.048456 -0.082313 -0.014599 (g-gl).g = 0.213E+00 g.g = 0.218E+00 gl.gl = 0.247E+00 g(Force) = 0.218E+00 g(Stress)= 0.000E+00 ortho =-0.244E-02 gamma = 0.86484 trial = 0.38098 opt step = 0.46488 (harmonic = 0.46311) maximal distance =0.01411047 next E = -501.586833 (d E = -0.04987) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6961765E-04 (-0.7392296E-01) number of electron 320.0000004 magnetization augmentation part 24.2993005 magnetization free energy = -0.496624236078E+03 energy without entropy= -0.496568196285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4061625E-01 (-0.2349322E-02) number of electron 320.0000004 magnetization augmentation part 24.1335527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0794 0.0794 free energy = -0.496664852327E+03 energy without entropy= -0.496606480650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3921436E-01 (-0.9882725E-02) number of electron 320.0000004 magnetization augmentation part 24.3089998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5360 1.0097 0.0622 free energy = -0.496625637971E+03 energy without entropy= -0.496571998159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6833222E-03 (-0.5406457E-03) number of electron 320.0000004 magnetization augmentation part 24.2795146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4174 1.0466 0.0613 0.1444 free energy = -0.496626321293E+03 energy without entropy= -0.496567326808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1706953E-03 (-0.2686357E-02) number of electron 320.0000004 magnetization augmentation part 24.2785993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 1.6811 0.9260 0.0622 0.0589 free energy = -0.496626491988E+03 energy without entropy= -0.496567408411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.8557826E-03 (-0.4001031E-03) number of electron 320.0000004 magnetization augmentation part 24.3028921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7855 2.2077 0.9576 0.6416 0.0615 0.0593 free energy = -0.496625636206E+03 energy without entropy= -0.496570205001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1932865E-03 (-0.2682287E-04) number of electron 320.0000004 magnetization augmentation part 24.2928655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 2.5154 0.8428 0.8428 0.5281 0.0615 0.0592 free energy = -0.496625442919E+03 energy without entropy= -0.496568098975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9570900E-05 (-0.4747437E-05) number of electron 320.0000004 magnetization augmentation part 24.2928655 magnetization free energy = -0.496625433348E+03 energy without entropy= -0.496567491187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2852 2 -41.2852 3 -44.5175 4 -44.5175 5 -99.2713 6 -96.3646 7 -99.2713 8 -96.3647 9 -79.0445 10 -76.1776 11 -79.0445 12 -76.1773 13 -79.1318 14 -75.9955 15 -79.1318 16 -75.9955 17 -78.6061 18 -76.3963 19 -78.6061 20 -76.3964 21 -78.8898 22 -76.3650 23 -78.8898 24 -76.3652 25 -78.1525 26 -76.8172 27 -78.1525 28 -76.8171 29 -78.1129 30 -76.6668 31 -78.1129 32 -76.6667 33 -77.4969 34 -77.3990 35 -77.4969 36 -77.3990 37 -80.0295 38 -81.8364 39 -80.0295 40 -81.8364 41 -80.0021 42 -80.9441 43 -80.0021 44 -80.9441 45 -81.6604 46 -79.5998 47 -81.6604 48 -79.5998 49 -42.0454 50 -39.9282 51 -42.0455 52 -39.9283 53 -41.8586 54 -40.0565 55 -41.8586 56 -40.0565 57 -41.7296 58 -39.9381 59 -41.7296 60 -39.9381 61 -41.9288 62 -40.0233 63 -41.9288 64 -40.0232 65 -41.6041 66 -40.2407 67 -41.6041 68 -40.2407 69 -40.3537 70 -41.3766 71 -40.3537 72 -41.3767 73 -42.9932 74 -45.4125 75 -42.9932 76 -45.4125 77 -42.8350 78 -45.4403 79 -42.8350 80 -45.4404 81 -42.7680 82 -44.8711 83 -42.7680 84 -44.8711 85 -43.8881 86 -43.9228 87 -43.8881 88 -43.9228 89 -45.3396 90 -42.9471 91 -45.3396 92 -42.9471 93 -45.3445 94 -42.7018 95 -45.3445 96 -42.7018 E-fermi : -2.2976 XC(G=0): -4.4111 alpha+bet : -3.1374 Fermi energy: -2.2975673785 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6852 2.00000 2 -27.6722 2.00000 3 -26.4828 2.00000 4 -26.4586 2.00000 5 -26.2371 2.00000 6 -26.2181 2.00000 7 -25.5255 2.00000 8 -25.5214 2.00000 9 -24.8559 2.00000 10 -24.8428 2.00000 11 -24.7335 2.00000 12 -24.6662 2.00000 13 -24.5251 2.00000 14 -24.5223 2.00000 15 -24.2103 2.00000 16 -24.1966 2.00000 17 -23.5531 2.00000 18 -23.5438 2.00000 19 -23.4902 2.00000 20 -23.4831 2.00000 21 -23.4028 2.00000 22 -23.3761 2.00000 23 -22.8767 2.00000 24 -22.8192 2.00000 25 -22.7766 2.00000 26 -22.7605 2.00000 27 -22.1650 2.00000 28 -22.1630 2.00000 29 -21.9740 2.00000 30 -21.9730 2.00000 31 -21.5326 2.00000 32 -21.4185 2.00000 33 -21.3469 2.00000 34 -21.2965 2.00000 35 -20.6732 2.00000 36 -20.6649 2.00000 37 -20.6527 2.00000 38 -20.6326 2.00000 39 -20.5523 2.00000 40 -20.4288 2.00000 41 -14.2893 2.00000 42 -14.2739 2.00000 43 -14.1529 2.00000 44 -14.1423 2.00000 45 -14.0187 2.00000 46 -13.7074 2.00000 47 -13.3583 2.00000 48 -13.3470 2.00000 49 -12.8094 2.00000 50 -12.7298 2.00000 51 -12.6874 2.00000 52 -12.5173 2.00000 53 -12.3334 2.00000 54 -12.0853 2.00000 55 -11.6601 2.00000 56 -11.4512 2.00000 57 -11.3472 2.00000 58 -11.2026 2.00000 59 -11.1155 2.00000 60 -11.0406 2.00000 61 -10.9332 2.00000 62 -10.8961 2.00000 63 -10.8658 2.00000 64 -10.8021 2.00000 65 -10.7602 2.00000 66 -10.7196 2.00000 67 -10.6693 2.00000 68 -10.4972 2.00000 69 -10.3504 2.00000 70 -10.2156 2.00000 71 -10.1844 2.00000 72 -10.0223 2.00000 73 -9.9827 2.00000 74 -9.9600 2.00000 75 -9.9037 2.00000 76 -9.8711 2.00000 77 -9.8025 2.00000 78 -9.6804 2.00000 79 -9.5921 2.00000 80 -9.5642 2.00000 81 -9.4993 2.00000 82 -9.3183 2.00000 83 -9.2703 2.00000 84 -9.1357 2.00000 85 -9.0470 2.00000 86 -8.8711 2.00000 87 -8.7987 2.00000 88 -8.7745 2.00000 89 -8.3574 2.00000 90 -8.3145 2.00000 91 -8.3139 2.00000 92 -8.1856 2.00000 93 -8.1191 2.00000 94 -8.0996 2.00000 95 -7.9716 2.00000 96 -7.9024 2.00000 97 -7.8971 2.00000 98 -7.7830 2.00000 99 -7.7186 2.00000 100 -7.6759 2.00000 101 -7.5654 2.00000 102 -7.5447 2.00000 103 -7.4477 2.00000 104 -7.3756 2.00000 105 -7.3374 2.00000 106 -7.3364 2.00000 107 -7.2951 2.00000 108 -7.2826 2.00000 109 -7.2509 2.00000 110 -7.1634 2.00000 111 -7.1601 2.00000 112 -7.0245 2.00000 113 -6.9965 2.00000 114 -6.9859 2.00000 115 -6.9248 2.00000 116 -6.8657 2.00000 117 -6.8331 2.00000 118 -6.7359 2.00000 119 -6.6759 2.00000 120 -6.6237 2.00000 121 -6.5544 2.00000 122 -6.5063 2.00000 123 -6.4763 2.00000 124 -6.4350 2.00000 125 -6.1661 2.00000 126 -6.0371 2.00000 127 -5.4356 2.00000 128 -5.4302 2.00000 129 -5.3311 2.00000 130 -5.2979 2.00000 131 -5.2131 2.00000 132 -5.1973 2.00000 133 -5.1730 2.00000 134 -5.1420 2.00000 135 -5.0655 2.00000 136 -4.9882 2.00000 137 -4.9101 2.00000 138 -4.7069 2.00000 139 -4.6794 2.00000 140 -4.6429 2.00000 141 -4.6302 2.00000 142 -4.4775 2.00000 143 -4.3566 2.00000 144 -4.2610 2.00000 145 -4.2134 2.00000 146 -4.2044 2.00000 147 -4.1731 2.00000 148 -4.1215 2.00000 149 -4.0705 2.00000 150 -4.0690 2.00000 151 -3.9353 2.00000 152 -3.9312 2.00000 153 -3.5103 2.00000 154 -3.4993 2.00000 155 -2.6707 2.00000 156 -2.6606 2.00000 157 -2.6039 2.00000 158 -2.4829 2.00000 159 -2.4244 1.99967 160 -2.3309 1.65491 161 -2.3077 1.22501 162 -1.4066 0.00000 163 -1.1719 0.00000 164 -0.2747 0.00000 165 0.0931 0.00000 166 0.6915 0.00000 167 0.8560 0.00000 168 0.9610 0.00000 169 1.2778 0.00000 170 1.3886 0.00000 171 1.4665 0.00000 172 1.9953 0.00000 173 2.0092 0.00000 174 2.3092 0.00000 175 2.3638 0.00000 176 2.5704 0.00000 177 2.5906 0.00000 178 2.6908 0.00000 179 3.0505 0.00000 180 3.0979 0.00000 181 3.2290 0.00000 182 3.2466 0.00000 183 3.3481 0.00000 184 3.4965 0.00000 185 3.5719 0.00000 186 3.6403 0.00000 187 3.7023 0.00000 188 3.7397 0.00000 189 3.8639 0.00000 190 3.9064 0.00000 191 4.0029 0.00000 192 4.0189 0.00000 193 4.0504 0.00000 194 4.1632 0.00000 195 4.2789 0.00000 196 4.3004 0.00000 197 4.3614 0.00000 198 4.3884 0.00000 199 4.4026 0.00000 200 4.4780 0.00000 201 4.5865 0.00000 202 4.6316 0.00000 203 4.7425 0.00000 204 4.8964 0.00000 205 4.9595 0.00000 206 5.0110 0.00000 207 5.0253 0.00000 208 5.0427 0.00000 209 5.1139 0.00000 210 5.2425 0.00000 211 5.2502 0.00000 212 5.2901 0.00000 213 5.4403 0.00000 214 5.4894 0.00000 215 5.5082 0.00000 216 5.5773 0.00000 217 5.6427 0.00000 218 5.7134 0.00000 219 5.7210 0.00000 220 5.7710 0.00000 221 5.8118 0.00000 222 5.8198 0.00000 223 5.9149 0.00000 224 5.9715 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6798 2.00000 2 -27.6733 2.00000 3 -26.4759 2.00000 4 -26.4638 2.00000 5 -26.2328 2.00000 6 -26.2232 2.00000 7 -25.5256 2.00000 8 -25.5236 2.00000 9 -24.8524 2.00000 10 -24.8459 2.00000 11 -24.6870 2.00000 12 -24.6405 2.00000 13 -24.5830 2.00000 14 -24.5731 2.00000 15 -24.2343 2.00000 16 -24.2333 2.00000 17 -23.5134 2.00000 18 -23.5045 2.00000 19 -23.4842 2.00000 20 -23.4755 2.00000 21 -23.3810 2.00000 22 -23.3636 2.00000 23 -22.9070 2.00000 24 -22.8810 2.00000 25 -22.7357 2.00000 26 -22.7232 2.00000 27 -22.1638 2.00000 28 -22.1626 2.00000 29 -21.9784 2.00000 30 -21.9777 2.00000 31 -21.4927 2.00000 32 -21.4264 2.00000 33 -21.3460 2.00000 34 -21.3308 2.00000 35 -20.6938 2.00000 36 -20.6816 2.00000 37 -20.6373 2.00000 38 -20.6334 2.00000 39 -20.5048 2.00000 40 -20.4458 2.00000 41 -14.2734 2.00000 42 -14.2633 2.00000 43 -14.1604 2.00000 44 -14.1449 2.00000 45 -14.0496 2.00000 46 -13.9385 2.00000 47 -13.3622 2.00000 48 -13.3548 2.00000 49 -12.8572 2.00000 50 -12.7694 2.00000 51 -12.6469 2.00000 52 -12.5145 2.00000 53 -12.2334 2.00000 54 -11.9323 2.00000 55 -11.5654 2.00000 56 -11.4385 2.00000 57 -11.3828 2.00000 58 -11.3461 2.00000 59 -11.0384 2.00000 60 -11.0382 2.00000 61 -10.9639 2.00000 62 -10.8764 2.00000 63 -10.8335 2.00000 64 -10.7527 2.00000 65 -10.7102 2.00000 66 -10.6685 2.00000 67 -10.5393 2.00000 68 -10.4971 2.00000 69 -10.3408 2.00000 70 -10.2700 2.00000 71 -10.2078 2.00000 72 -10.1675 2.00000 73 -9.9514 2.00000 74 -9.9209 2.00000 75 -9.8870 2.00000 76 -9.8096 2.00000 77 -9.7652 2.00000 78 -9.7387 2.00000 79 -9.6546 2.00000 80 -9.5865 2.00000 81 -9.4271 2.00000 82 -9.2801 2.00000 83 -9.1746 2.00000 84 -9.0974 2.00000 85 -9.0616 2.00000 86 -8.9661 2.00000 87 -8.8183 2.00000 88 -8.8054 2.00000 89 -8.3512 2.00000 90 -8.3167 2.00000 91 -8.2846 2.00000 92 -8.2123 2.00000 93 -8.1116 2.00000 94 -8.1002 2.00000 95 -7.9630 2.00000 96 -7.9249 2.00000 97 -7.8786 2.00000 98 -7.8010 2.00000 99 -7.7465 2.00000 100 -7.7295 2.00000 101 -7.6747 2.00000 102 -7.6270 2.00000 103 -7.4226 2.00000 104 -7.4071 2.00000 105 -7.3686 2.00000 106 -7.3447 2.00000 107 -7.2680 2.00000 108 -7.2398 2.00000 109 -7.2043 2.00000 110 -7.1656 2.00000 111 -7.1622 2.00000 112 -7.1268 2.00000 113 -6.9652 2.00000 114 -6.9086 2.00000 115 -6.8533 2.00000 116 -6.8450 2.00000 117 -6.8248 2.00000 118 -6.7593 2.00000 119 -6.6267 2.00000 120 -6.6178 2.00000 121 -6.5687 2.00000 122 -6.5418 2.00000 123 -6.4772 2.00000 124 -6.4756 2.00000 125 -6.1474 2.00000 126 -6.0642 2.00000 127 -5.5399 2.00000 128 -5.5340 2.00000 129 -5.3671 2.00000 130 -5.2973 2.00000 131 -5.2179 2.00000 132 -5.2074 2.00000 133 -5.1801 2.00000 134 -5.1601 2.00000 135 -5.0360 2.00000 136 -4.9650 2.00000 137 -4.7967 2.00000 138 -4.7685 2.00000 139 -4.7061 2.00000 140 -4.6728 2.00000 141 -4.5985 2.00000 142 -4.5409 2.00000 143 -4.3617 2.00000 144 -4.3070 2.00000 145 -4.2412 2.00000 146 -4.2310 2.00000 147 -4.1551 2.00000 148 -4.1471 2.00000 149 -4.0561 2.00000 150 -4.0518 2.00000 151 -3.8775 2.00000 152 -3.8700 2.00000 153 -3.5205 2.00000 154 -3.5099 2.00000 155 -2.6460 2.00000 156 -2.6164 2.00000 157 -2.4606 2.00000 158 -2.4322 1.99986 159 -2.3349 1.70901 160 -2.3233 1.53343 161 -2.2961 0.96736 162 -1.4473 0.00000 163 -1.0160 0.00000 164 -0.4643 0.00000 165 -0.3063 0.00000 166 0.1854 0.00000 167 0.5340 0.00000 168 1.1534 0.00000 169 1.5146 0.00000 170 1.6777 0.00000 171 1.9326 0.00000 172 1.9593 0.00000 173 2.4945 0.00000 174 2.5017 0.00000 175 2.5434 0.00000 176 2.6185 0.00000 177 2.8004 0.00000 178 2.8723 0.00000 179 2.9373 0.00000 180 2.9928 0.00000 181 3.1497 0.00000 182 3.1783 0.00000 183 3.4688 0.00000 184 3.5058 0.00000 185 3.5972 0.00000 186 3.6195 0.00000 187 3.6511 0.00000 188 3.7665 0.00000 189 3.8368 0.00000 190 3.8594 0.00000 191 3.9337 0.00000 192 4.0617 0.00000 193 4.0794 0.00000 194 4.1192 0.00000 195 4.1939 0.00000 196 4.2385 0.00000 197 4.3465 0.00000 198 4.4197 0.00000 199 4.4244 0.00000 200 4.5251 0.00000 201 4.5663 0.00000 202 4.5780 0.00000 203 4.6810 0.00000 204 4.7322 0.00000 205 4.7529 0.00000 206 4.7953 0.00000 207 4.9108 0.00000 208 5.0346 0.00000 209 5.1801 0.00000 210 5.2221 0.00000 211 5.2819 0.00000 212 5.2860 0.00000 213 5.3540 0.00000 214 5.3885 0.00000 215 5.5273 0.00000 216 5.6077 0.00000 217 5.6247 0.00000 218 5.6527 0.00000 219 5.7306 0.00000 220 5.7675 0.00000 221 5.8064 0.00000 222 5.8803 0.00000 223 5.8821 0.00000 224 5.9924 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6787 2.00000 2 -27.6787 2.00000 3 -26.4712 2.00000 4 -26.4712 2.00000 5 -26.2272 2.00000 6 -26.2272 2.00000 7 -25.5235 2.00000 8 -25.5235 2.00000 9 -24.8494 2.00000 10 -24.8494 2.00000 11 -24.6999 2.00000 12 -24.6999 2.00000 13 -24.5237 2.00000 14 -24.5237 2.00000 15 -24.2038 2.00000 16 -24.2038 2.00000 17 -23.5437 2.00000 18 -23.5437 2.00000 19 -23.5023 2.00000 20 -23.5023 2.00000 21 -23.3767 2.00000 22 -23.3767 2.00000 23 -22.8490 2.00000 24 -22.8490 2.00000 25 -22.7692 2.00000 26 -22.7692 2.00000 27 -22.1640 2.00000 28 -22.1640 2.00000 29 -21.9738 2.00000 30 -21.9738 2.00000 31 -21.4762 2.00000 32 -21.4762 2.00000 33 -21.3243 2.00000 34 -21.3243 2.00000 35 -20.6622 2.00000 36 -20.6621 2.00000 37 -20.6517 2.00000 38 -20.6516 2.00000 39 -20.4847 2.00000 40 -20.4847 2.00000 41 -14.2816 2.00000 42 -14.2816 2.00000 43 -14.1461 2.00000 44 -14.1461 2.00000 45 -13.8837 2.00000 46 -13.8837 2.00000 47 -13.3521 2.00000 48 -13.3521 2.00000 49 -12.7812 2.00000 50 -12.7812 2.00000 51 -12.5563 2.00000 52 -12.5563 2.00000 53 -12.2378 2.00000 54 -12.2378 2.00000 55 -11.5237 2.00000 56 -11.5237 2.00000 57 -11.2406 2.00000 58 -11.2405 2.00000 59 -11.1540 2.00000 60 -11.1540 2.00000 61 -10.9223 2.00000 62 -10.9223 2.00000 63 -10.8238 2.00000 64 -10.8238 2.00000 65 -10.7870 2.00000 66 -10.7870 2.00000 67 -10.4789 2.00000 68 -10.4789 2.00000 69 -10.3574 2.00000 70 -10.3574 2.00000 71 -10.1349 2.00000 72 -10.1349 2.00000 73 -9.9782 2.00000 74 -9.9782 2.00000 75 -9.8425 2.00000 76 -9.8425 2.00000 77 -9.7047 2.00000 78 -9.7047 2.00000 79 -9.5116 2.00000 80 -9.5116 2.00000 81 -9.4233 2.00000 82 -9.4233 2.00000 83 -9.2050 2.00000 84 -9.2050 2.00000 85 -9.0816 2.00000 86 -9.0816 2.00000 87 -8.7999 2.00000 88 -8.7999 2.00000 89 -8.3196 2.00000 90 -8.3196 2.00000 91 -8.2202 2.00000 92 -8.2202 2.00000 93 -8.0000 2.00000 94 -8.0000 2.00000 95 -7.9309 2.00000 96 -7.9309 2.00000 97 -7.7715 2.00000 98 -7.7715 2.00000 99 -7.7110 2.00000 100 -7.7109 2.00000 101 -7.6321 2.00000 102 -7.6321 2.00000 103 -7.4615 2.00000 104 -7.4615 2.00000 105 -7.3896 2.00000 106 -7.3896 2.00000 107 -7.2545 2.00000 108 -7.2545 2.00000 109 -7.2170 2.00000 110 -7.2170 2.00000 111 -7.1406 2.00000 112 -7.1405 2.00000 113 -6.9959 2.00000 114 -6.9959 2.00000 115 -6.8729 2.00000 116 -6.8729 2.00000 117 -6.7643 2.00000 118 -6.7643 2.00000 119 -6.6526 2.00000 120 -6.6526 2.00000 121 -6.5355 2.00000 122 -6.5355 2.00000 123 -6.4099 2.00000 124 -6.4099 2.00000 125 -6.1126 2.00000 126 -6.1126 2.00000 127 -5.4296 2.00000 128 -5.4296 2.00000 129 -5.2940 2.00000 130 -5.2939 2.00000 131 -5.2404 2.00000 132 -5.2404 2.00000 133 -5.1682 2.00000 134 -5.1682 2.00000 135 -5.0477 2.00000 136 -5.0477 2.00000 137 -4.7588 2.00000 138 -4.7588 2.00000 139 -4.6358 2.00000 140 -4.6358 2.00000 141 -4.5654 2.00000 142 -4.5654 2.00000 143 -4.3180 2.00000 144 -4.3180 2.00000 145 -4.2278 2.00000 146 -4.2278 2.00000 147 -4.1616 2.00000 148 -4.1616 2.00000 149 -4.0665 2.00000 150 -4.0665 2.00000 151 -3.9222 2.00000 152 -3.9222 2.00000 153 -3.5032 2.00000 154 -3.5032 2.00000 155 -2.6285 2.00000 156 -2.6284 2.00000 157 -2.4519 1.99999 158 -2.4519 1.99999 159 -2.3244 1.55203 160 -2.3243 1.55118 161 -2.2788 0.59645 162 -2.2788 0.59644 163 -0.2922 0.00000 164 -0.2922 0.00000 165 0.2915 0.00000 166 0.2915 0.00000 167 0.8049 0.00000 168 0.8049 0.00000 169 1.2179 0.00000 170 1.2179 0.00000 171 1.5916 0.00000 172 1.5916 0.00000 173 2.3353 0.00000 174 2.3353 0.00000 175 2.4047 0.00000 176 2.4047 0.00000 177 2.9451 0.00000 178 2.9451 0.00000 179 3.0854 0.00000 180 3.0854 0.00000 181 3.2660 0.00000 182 3.2660 0.00000 183 3.3512 0.00000 184 3.3512 0.00000 185 3.5694 0.00000 186 3.5695 0.00000 187 3.7200 0.00000 188 3.7200 0.00000 189 3.8279 0.00000 190 3.8279 0.00000 191 3.9602 0.00000 192 3.9602 0.00000 193 4.1603 0.00000 194 4.1603 0.00000 195 4.3062 0.00000 196 4.3062 0.00000 197 4.3731 0.00000 198 4.3733 0.00000 199 4.5137 0.00000 200 4.5138 0.00000 201 4.6094 0.00000 202 4.6102 0.00000 203 4.8085 0.00000 204 4.8086 0.00000 205 4.8633 0.00000 206 4.8633 0.00000 207 5.0813 0.00000 208 5.0817 0.00000 209 5.1677 0.00000 210 5.1678 0.00000 211 5.2242 0.00000 212 5.2242 0.00000 213 5.3753 0.00000 214 5.3757 0.00000 215 5.4699 0.00000 216 5.4699 0.00000 217 5.5290 0.00000 218 5.5290 0.00000 219 5.7228 0.00000 220 5.7231 0.00000 221 5.8336 0.00000 222 5.8341 0.00000 223 5.9151 0.00000 224 5.9153 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6787 2.00000 2 -27.6745 2.00000 3 -26.4777 2.00000 4 -26.4614 2.00000 5 -26.2391 2.00000 6 -26.2175 2.00000 7 -25.5255 2.00000 8 -25.5239 2.00000 9 -24.8494 2.00000 10 -24.8489 2.00000 11 -24.6810 2.00000 12 -24.6575 2.00000 13 -24.5850 2.00000 14 -24.5557 2.00000 15 -24.2442 2.00000 16 -24.2268 2.00000 17 -23.5225 2.00000 18 -23.4949 2.00000 19 -23.4939 2.00000 20 -23.4733 2.00000 21 -23.3719 2.00000 22 -23.3660 2.00000 23 -22.8958 2.00000 24 -22.8916 2.00000 25 -22.7363 2.00000 26 -22.7235 2.00000 27 -22.1647 2.00000 28 -22.1613 2.00000 29 -21.9814 2.00000 30 -21.9765 2.00000 31 -21.4732 2.00000 32 -21.4424 2.00000 33 -21.3607 2.00000 34 -21.3169 2.00000 35 -20.6937 2.00000 36 -20.6814 2.00000 37 -20.6433 2.00000 38 -20.6363 2.00000 39 -20.4896 2.00000 40 -20.4537 2.00000 41 -14.2813 2.00000 42 -14.2646 2.00000 43 -14.1681 2.00000 44 -14.1301 2.00000 45 -14.0766 2.00000 46 -13.8974 2.00000 47 -13.3787 2.00000 48 -13.3449 2.00000 49 -12.8444 2.00000 50 -12.7863 2.00000 51 -12.6200 2.00000 52 -12.5911 2.00000 53 -12.2085 2.00000 54 -11.8696 2.00000 55 -11.4959 2.00000 56 -11.4743 2.00000 57 -11.3305 2.00000 58 -11.2744 2.00000 59 -11.2548 2.00000 60 -11.1281 2.00000 61 -10.9690 2.00000 62 -10.9198 2.00000 63 -10.8410 2.00000 64 -10.7933 2.00000 65 -10.6795 2.00000 66 -10.5867 2.00000 67 -10.4619 2.00000 68 -10.4300 2.00000 69 -10.3809 2.00000 70 -10.2797 2.00000 71 -10.2116 2.00000 72 -10.1524 2.00000 73 -9.9406 2.00000 74 -9.9390 2.00000 75 -9.8532 2.00000 76 -9.8292 2.00000 77 -9.8085 2.00000 78 -9.7342 2.00000 79 -9.6114 2.00000 80 -9.4240 2.00000 81 -9.3523 2.00000 82 -9.3267 2.00000 83 -9.2462 2.00000 84 -9.1568 2.00000 85 -9.1479 2.00000 86 -9.0977 2.00000 87 -8.8991 2.00000 88 -8.7145 2.00000 89 -8.3654 2.00000 90 -8.3031 2.00000 91 -8.2981 2.00000 92 -8.1453 2.00000 93 -7.9983 2.00000 94 -7.9853 2.00000 95 -7.9540 2.00000 96 -7.9475 2.00000 97 -7.8282 2.00000 98 -7.8051 2.00000 99 -7.7727 2.00000 100 -7.7465 2.00000 101 -7.6224 2.00000 102 -7.6080 2.00000 103 -7.5448 2.00000 104 -7.4722 2.00000 105 -7.3750 2.00000 106 -7.3670 2.00000 107 -7.2669 2.00000 108 -7.2669 2.00000 109 -7.2296 2.00000 110 -7.1902 2.00000 111 -7.1499 2.00000 112 -7.0631 2.00000 113 -6.9408 2.00000 114 -6.9380 2.00000 115 -6.8892 2.00000 116 -6.8743 2.00000 117 -6.8128 2.00000 118 -6.7393 2.00000 119 -6.6655 2.00000 120 -6.6381 2.00000 121 -6.5856 2.00000 122 -6.5336 2.00000 123 -6.4196 2.00000 124 -6.3837 2.00000 125 -6.1551 2.00000 126 -6.1301 2.00000 127 -5.5486 2.00000 128 -5.5201 2.00000 129 -5.3084 2.00000 130 -5.3014 2.00000 131 -5.2644 2.00000 132 -5.2087 2.00000 133 -5.1876 2.00000 134 -5.1593 2.00000 135 -4.9967 2.00000 136 -4.9644 2.00000 137 -4.8240 2.00000 138 -4.7861 2.00000 139 -4.6628 2.00000 140 -4.6353 2.00000 141 -4.5952 2.00000 142 -4.5434 2.00000 143 -4.4317 2.00000 144 -4.3070 2.00000 145 -4.2496 2.00000 146 -4.2206 2.00000 147 -4.1598 2.00000 148 -4.1578 2.00000 149 -4.0669 2.00000 150 -4.0214 2.00000 151 -3.8854 2.00000 152 -3.8636 2.00000 153 -3.5116 2.00000 154 -3.5112 2.00000 155 -2.6534 2.00000 156 -2.6176 2.00000 157 -2.4609 2.00000 158 -2.4256 1.99971 159 -2.3280 1.61054 160 -2.3268 1.59228 161 -1.9647 0.00000 162 -1.9325 0.00000 163 -0.9624 0.00000 164 -0.7858 0.00000 165 0.1518 0.00000 166 0.2753 0.00000 167 0.9361 0.00000 168 1.0951 0.00000 169 1.6324 0.00000 170 1.6494 0.00000 171 1.8307 0.00000 172 1.9179 0.00000 173 2.0155 0.00000 174 2.1332 0.00000 175 2.4710 0.00000 176 2.5256 0.00000 177 2.6672 0.00000 178 2.8177 0.00000 179 2.8728 0.00000 180 2.9656 0.00000 181 3.3164 0.00000 182 3.3177 0.00000 183 3.4333 0.00000 184 3.4688 0.00000 185 3.6692 0.00000 186 3.7329 0.00000 187 3.7355 0.00000 188 3.7907 0.00000 189 3.8708 0.00000 190 3.8855 0.00000 191 3.9707 0.00000 192 4.0130 0.00000 193 4.0882 0.00000 194 4.1033 0.00000 195 4.2492 0.00000 196 4.3547 0.00000 197 4.4691 0.00000 198 4.4729 0.00000 199 4.5279 0.00000 200 4.5821 0.00000 201 4.6017 0.00000 202 4.6703 0.00000 203 4.7543 0.00000 204 4.7728 0.00000 205 4.8521 0.00000 206 4.9139 0.00000 207 4.9610 0.00000 208 5.0675 0.00000 209 5.1478 0.00000 210 5.1946 0.00000 211 5.2320 0.00000 212 5.2559 0.00000 213 5.3688 0.00000 214 5.4288 0.00000 215 5.4592 0.00000 216 5.4998 0.00000 217 5.5749 0.00000 218 5.6670 0.00000 219 5.6710 0.00000 220 5.7376 0.00000 221 5.8237 0.00000 222 5.8326 0.00000 223 5.8736 0.00000 224 5.9185 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.000 0.000 0.006 -0.001 9.672 30.910 0.001 0.010 -0.002 0.002 0.021 -0.003 0.000 0.001 6.930 0.001 -0.001 10.357 0.001 -0.001 0.002 0.010 0.001 6.930 0.000 0.001 10.357 0.000 -0.000 -0.002 -0.001 0.000 6.930 -0.001 0.000 10.357 0.000 0.002 10.357 0.001 -0.001 14.565 0.002 -0.002 0.006 0.021 0.001 10.357 0.000 0.002 14.564 0.000 -0.001 -0.003 -0.001 0.000 10.357 -0.002 0.000 14.563 -0.001 -0.002 -0.001 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.007 0.000 -0.000 0.008 0.000 0.000 0.000 0.000 -0.002 0.008 0.000 -0.002 0.009 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.889 -0.043 -0.005 -0.034 0.008 0.000 0.004 -0.001 0.007 0.007 -0.003 0.004 0.011 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 -0.005 -0.000 0.099 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.001 -0.000 -0.004 -0.034 0.001 0.002 0.102 0.002 -0.000 -0.011 -0.000 -0.001 -0.002 -0.001 0.011 -0.010 0.008 -0.001 0.004 0.002 0.112 -0.001 -0.000 -0.012 -0.004 -0.001 0.007 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.001 -0.001 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.002 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 -0.001 -0.001 0.007 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.010 0.004 -0.000 -0.000 0.011 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.010 0.044 -0.000 0.011 -0.000 -0.004 -0.010 0.003 0.000 0.001 -0.000 0.012 0.013 0.010 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289808 Edisp (eV): -4.96122 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77897.93881 77858.50959-84244.71554 -264.30840 1031.04723 420.93793 Hartree 82781.04138 83024.54953-76986.84654 -150.78792 492.21720 219.90225 E(xc) -1468.11019 -1470.29316 -1470.73292 -0.74779 3.03620 0.92677 Local ************************156951.08396 392.03726 -1384.31441 -584.24095 n-local -844.87581 -845.14001 -849.06873 0.47231 5.36576 0.87314 augment 206.93977 214.57414 214.66150 1.44704 -9.21579 -3.75785 Kinetic 6060.05571 6166.56592 6171.86861 22.14623 -137.10182 -53.04408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71073 -6.96266 -6.01247 0.02655 0.29290 0.01974 ------------------------------------------------------------------------------------- Total 2.66817 -0.53205 -7.02349 0.28527 1.32729 1.61694 in kB 2.30317 -0.45927 -6.06269 0.24625 1.14572 1.39575 external pressure = -1.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.483E-02 -.442E+01 0.145E+03 0.206E+00 0.430E+01 -.147E+03 -.289E+00 0.143E+00 0.114E+01 0.115E-03 -.550E-03 -.487E-02 0.500E-02 -.442E+01 0.145E+03 0.206E+00 0.430E+01 -.147E+03 -.289E+00 0.143E+00 0.114E+01 -.710E-04 0.110E-03 -.476E-02 -.128E+01 -.252E+00 -.282E+03 0.899E+00 0.604E+00 0.280E+03 0.338E+00 -.260E+00 0.205E+01 -.138E-03 -.177E-03 -.257E-02 -.128E+01 -.252E+00 -.282E+03 0.899E+00 0.604E+00 0.280E+03 0.338E+00 -.260E+00 0.205E+01 -.141E-03 -.173E-03 -.257E-02 0.743E+00 -.122E+02 -.262E+03 -.164E+01 0.126E+02 0.259E+03 0.998E+00 -.296E+00 0.308E+01 0.168E-03 -.370E-03 -.106E-01 0.866E+01 0.112E+02 0.994E+03 -.941E+01 -.118E+02 -.998E+03 0.722E+00 0.655E+00 0.436E+01 0.688E-02 0.516E-02 -.425E-02 0.742E+00 -.122E+02 -.262E+03 -.164E+01 0.126E+02 0.259E+03 0.998E+00 -.296E+00 0.308E+01 0.212E-03 -.286E-03 -.104E-01 0.866E+01 0.112E+02 0.994E+03 -.941E+01 -.118E+02 -.998E+03 0.722E+00 0.655E+00 0.436E+01 0.778E-02 0.490E-02 -.856E-02 -.143E+03 0.131E+03 -.373E+03 0.171E+03 -.157E+03 0.381E+03 -.282E+02 0.259E+02 -.764E+01 -.350E-02 0.764E-02 -.597E-02 0.217E+03 -.167E+03 0.111E+04 -.249E+03 0.198E+03 -.112E+04 0.325E+02 -.309E+02 0.140E+02 0.878E-02 -.894E-03 0.730E-02 -.143E+03 0.131E+03 -.373E+03 0.171E+03 -.157E+03 0.381E+03 -.282E+02 0.259E+02 -.764E+01 -.353E-02 0.766E-02 -.610E-02 0.217E+03 -.167E+03 0.111E+04 -.249E+03 0.198E+03 -.112E+04 0.325E+02 -.309E+02 0.140E+02 0.553E-02 0.419E-02 0.594E-02 0.447E+01 -.143E+03 -.661E+03 -.471E+01 0.169E+03 0.689E+03 0.191E+00 -.257E+02 -.278E+02 -.136E-02 -.372E-02 -.895E-02 -.817E+01 0.212E+03 0.127E+04 0.103E+02 -.247E+03 -.131E+04 -.216E+01 0.356E+02 0.381E+02 0.428E-02 0.582E-02 0.130E-01 0.447E+01 -.143E+03 -.661E+03 -.471E+01 0.169E+03 0.689E+03 0.191E+00 -.257E+02 -.278E+02 -.133E-02 -.365E-02 -.892E-02 -.817E+01 0.212E+03 0.127E+04 0.103E+02 -.247E+03 -.131E+04 -.216E+01 0.356E+02 0.381E+02 0.418E-02 0.876E-02 0.147E-01 -.583E+02 -.109E+03 0.244E+03 0.684E+02 0.127E+03 -.285E+03 -.102E+02 -.185E+02 0.420E+02 -.122E-02 0.240E-02 -.773E-02 0.692E+02 0.116E+03 0.544E+03 -.773E+02 -.132E+03 -.512E+03 0.818E+01 0.157E+02 -.323E+02 0.593E-02 0.969E-02 -.125E-01 -.583E+02 -.109E+03 0.244E+03 0.684E+02 0.127E+03 -.285E+03 -.102E+02 -.185E+02 0.420E+02 -.111E-02 0.275E-02 -.749E-02 0.692E+02 0.116E+03 0.544E+03 -.773E+02 -.132E+03 -.512E+03 0.818E+01 0.157E+02 -.323E+02 0.728E-02 0.131E-01 -.180E-01 0.202E+03 0.106E+03 -.247E+03 -.240E+03 -.128E+03 0.245E+03 0.377E+02 0.218E+02 0.149E+01 0.948E-02 0.145E-02 -.264E-02 -.269E+03 -.971E+02 0.100E+04 0.308E+03 0.115E+03 -.100E+04 -.390E+02 -.178E+02 0.221E+01 -.104E-01 -.715E-02 -.499E-02 0.202E+03 0.106E+03 -.247E+03 -.240E+03 -.128E+03 0.245E+03 0.377E+02 0.218E+02 0.149E+01 0.950E-02 0.146E-02 -.239E-02 -.269E+03 -.971E+02 0.100E+04 0.308E+03 0.115E+03 -.100E+04 -.390E+02 -.178E+02 0.221E+01 -.132E-01 -.994E-02 -.555E-02 -.110E+02 -.292E+02 0.215E+03 -.786E+01 0.312E+02 -.247E+03 0.186E+02 -.187E+01 0.321E+02 0.988E-03 -.966E-02 -.202E-01 0.282E+02 0.420E+02 0.607E+03 -.199E+02 -.499E+02 -.577E+03 -.844E+01 0.796E+01 -.299E+02 0.249E-02 -.449E-03 -.108E-01 -.110E+02 -.292E+02 0.215E+03 -.786E+01 0.312E+02 -.247E+03 0.186E+02 -.187E+01 0.321E+02 0.113E-02 -.896E-02 -.204E-01 0.282E+02 0.420E+02 0.607E+03 -.199E+02 -.499E+02 -.577E+03 -.844E+01 0.796E+01 -.299E+02 0.767E-03 0.284E-02 -.105E-01 -.356E+02 0.381E+02 0.169E+02 0.730E+02 -.551E+02 -.158E+02 -.373E+02 0.171E+02 -.126E+01 0.419E-02 -.462E-02 -.189E-01 0.413E+02 -.596E+02 0.761E+03 -.670E+02 0.674E+02 -.746E+03 0.258E+02 -.779E+01 -.152E+02 -.300E-02 0.404E-02 -.591E-02 -.356E+02 0.381E+02 0.169E+02 0.730E+02 -.551E+02 -.158E+02 -.373E+02 0.171E+02 -.126E+01 0.434E-02 -.514E-02 -.189E-01 0.413E+02 -.596E+02 0.761E+03 -.670E+02 0.674E+02 -.746E+03 0.258E+02 -.779E+01 -.152E+02 -.414E-02 -.911E-03 -.599E-02 0.590E+02 -.636E+01 0.244E+03 -.894E+02 0.278E+02 -.239E+03 0.305E+02 -.215E+02 -.497E+01 -.966E-02 -.528E-02 -.201E-01 -.500E+02 0.124E+02 0.510E+03 0.422E+02 -.429E+02 -.497E+03 0.777E+01 0.305E+02 -.132E+02 -.124E-01 -.179E-02 -.109E-01 0.590E+02 -.636E+01 0.244E+03 -.894E+02 0.278E+02 -.239E+03 0.305E+02 -.215E+02 -.497E+01 -.981E-02 -.492E-02 -.180E-01 -.500E+02 0.124E+02 0.510E+03 0.422E+02 -.429E+02 -.497E+03 0.777E+01 0.305E+02 -.132E+02 -.136E-01 -.125E-02 -.130E-01 0.807E+01 0.158E+02 -.780E+03 -.177E+02 -.199E+02 0.808E+03 0.958E+01 0.430E+01 -.280E+02 -.283E-02 -.111E-02 -.128E-01 -.316E+02 0.441E+01 -.974E+03 0.196E+02 -.145E+00 0.936E+03 0.119E+02 -.415E+01 0.378E+02 -.233E-02 0.667E-02 -.733E-02 0.807E+01 0.158E+02 -.780E+03 -.177E+02 -.199E+02 0.808E+03 0.958E+01 0.430E+01 -.280E+02 -.284E-02 -.109E-02 -.128E-01 -.316E+02 0.441E+01 -.974E+03 0.196E+02 -.145E+00 0.936E+03 0.119E+02 -.415E+01 0.378E+02 -.233E-02 0.668E-02 -.732E-02 -.127E+02 0.611E+01 -.771E+03 0.323E+02 -.273E+02 0.780E+03 -.198E+02 0.212E+02 -.853E+01 -.244E-02 -.292E-02 -.276E-02 -.706E+01 0.478E+01 -.104E+04 0.434E+02 0.241E+01 0.105E+04 -.362E+02 -.722E+01 -.758E+01 0.592E-02 -.151E-02 -.790E-02 -.127E+02 0.611E+01 -.771E+03 0.323E+02 -.273E+02 0.780E+03 -.198E+02 0.212E+02 -.853E+01 -.244E-02 -.293E-02 -.275E-02 -.706E+01 0.478E+01 -.104E+04 0.434E+02 0.241E+01 0.105E+04 -.362E+02 -.722E+01 -.758E+01 0.592E-02 -.152E-02 -.787E-02 0.385E+00 -.272E+02 -.106E+04 0.728E-01 0.296E+02 0.102E+04 -.487E+00 -.244E+01 0.400E+02 0.380E-03 0.112E-02 -.301E-02 -.933E+01 0.118E+02 -.531E+03 0.117E+02 -.151E+02 0.561E+03 -.223E+01 0.335E+01 -.303E+02 -.636E-02 0.174E-02 -.604E-02 0.385E+00 -.272E+02 -.106E+04 0.728E-01 0.296E+02 0.102E+04 -.487E+00 -.244E+01 0.400E+02 0.381E-03 0.112E-02 -.301E-02 -.933E+01 0.118E+02 -.531E+03 0.117E+02 -.151E+02 0.561E+03 -.223E+01 0.335E+01 -.303E+02 -.634E-02 0.172E-02 -.614E-02 -.728E+00 -.370E+02 -.469E+02 -.611E+00 0.416E+02 0.532E+02 0.140E+01 -.478E+01 -.644E+01 0.705E-04 -.130E-03 -.203E-02 0.457E+01 0.279E+02 0.183E+03 -.283E+01 -.319E+02 -.189E+03 -.170E+01 0.394E+01 0.599E+01 0.106E-02 -.980E-03 -.215E-02 -.728E+00 -.370E+02 -.469E+02 -.611E+00 0.416E+02 0.532E+02 0.140E+01 -.478E+01 -.644E+01 0.780E-04 -.755E-04 -.207E-02 0.457E+01 0.279E+02 0.183E+03 -.283E+01 -.319E+02 -.189E+03 -.170E+01 0.394E+01 0.599E+01 0.400E-03 -.120E-03 -.184E-02 -.561E+02 0.235E+02 0.238E+02 0.631E+02 -.280E+02 -.228E+02 -.680E+01 0.452E+01 -.858E+00 -.229E-03 -.340E-03 -.257E-02 0.396E+02 -.191E+02 0.128E+03 -.449E+02 0.239E+02 -.130E+03 0.522E+01 -.482E+01 0.180E+01 0.418E-03 -.689E-04 -.175E-02 -.561E+02 0.235E+02 0.238E+02 0.631E+02 -.280E+02 -.228E+02 -.680E+01 0.452E+01 -.858E+00 -.184E-03 -.223E-03 -.258E-02 0.396E+02 -.191E+02 0.128E+03 -.449E+02 0.239E+02 -.130E+03 0.522E+01 -.482E+01 0.180E+01 0.270E-03 0.617E-03 -.217E-02 0.491E+02 0.284E+02 0.390E+02 -.559E+02 -.323E+02 -.410E+02 0.673E+01 0.385E+01 0.220E+01 0.511E-04 -.348E-03 -.255E-02 -.354E+02 -.295E+02 0.131E+03 0.418E+02 0.337E+02 -.131E+03 -.628E+01 -.410E+01 0.365E+00 -.165E-03 0.382E-03 -.164E-02 0.491E+02 0.284E+02 0.390E+02 -.559E+02 -.323E+02 -.410E+02 0.673E+01 0.385E+01 0.220E+01 0.764E-04 -.442E-03 -.256E-02 -.354E+02 -.295E+02 0.131E+03 0.418E+02 0.337E+02 -.131E+03 -.628E+01 -.410E+01 0.365E+00 -.641E-03 -.362E-03 -.127E-02 0.234E+02 -.486E+02 -.274E+02 -.254E+02 0.557E+02 0.302E+02 0.197E+01 -.723E+01 -.288E+01 0.170E-03 0.167E-03 -.220E-02 -.127E+02 0.255E+02 0.194E+03 0.134E+02 -.313E+02 -.199E+03 -.888E+00 0.576E+01 0.502E+01 -.525E-04 -.861E-03 -.130E-02 0.234E+02 -.486E+02 -.274E+02 -.254E+02 0.557E+02 0.302E+02 0.197E+01 -.723E+01 -.288E+01 0.187E-03 0.111E-03 -.216E-02 -.127E+02 0.255E+02 0.194E+03 0.134E+02 -.313E+02 -.199E+03 -.888E+00 0.576E+01 0.502E+01 -.403E-03 -.214E-02 -.132E-02 -.473E+02 0.173E+02 -.991E+01 0.539E+02 -.189E+02 0.146E+02 -.659E+01 0.166E+01 -.481E+01 -.776E-05 -.196E-03 -.267E-02 -.539E+01 -.159E+02 0.169E+03 0.289E+01 0.173E+02 -.176E+03 0.238E+01 -.153E+01 0.649E+01 -.104E-02 -.706E-05 -.237E-02 -.473E+02 0.173E+02 -.991E+01 0.539E+02 -.189E+02 0.146E+02 -.659E+01 0.166E+01 -.481E+01 0.112E-04 -.179E-03 -.244E-02 -.539E+01 -.159E+02 0.169E+03 0.289E+01 0.173E+02 -.176E+03 0.238E+01 -.153E+01 0.649E+01 -.161E-02 0.682E-04 -.307E-02 0.433E+01 0.368E+02 0.102E+03 -.453E+01 -.414E+02 -.108E+03 0.381E-01 0.458E+01 0.538E+01 -.127E-03 0.304E-03 -.293E-02 -.390E+02 -.613E+02 0.555E+02 0.428E+02 0.681E+02 -.524E+02 -.366E+01 -.685E+01 -.322E+01 -.255E-03 0.407E-03 -.213E-02 0.433E+01 0.368E+02 0.102E+03 -.453E+01 -.414E+02 -.108E+03 0.381E-01 0.458E+01 0.538E+01 -.223E-03 0.212E-03 -.241E-02 -.390E+02 -.613E+02 0.555E+02 0.428E+02 0.681E+02 -.524E+02 -.366E+01 -.685E+01 -.322E+01 -.376E-03 0.314E-03 -.237E-02 0.219E+02 -.253E+02 -.619E+02 -.242E+02 0.298E+02 0.570E+02 0.220E+01 -.452E+01 0.483E+01 -.499E-04 -.113E-04 -.149E-02 0.310E+02 0.499E+02 -.235E+03 -.347E+02 -.546E+02 0.240E+03 0.365E+01 0.465E+01 -.562E+01 -.604E-03 0.135E-06 -.146E-03 0.219E+02 -.253E+02 -.619E+02 -.242E+02 0.298E+02 0.570E+02 0.220E+01 -.452E+01 0.483E+01 -.515E-04 -.604E-05 -.150E-02 0.310E+02 0.499E+02 -.235E+03 -.347E+02 -.546E+02 0.240E+03 0.365E+01 0.465E+01 -.562E+01 -.606E-03 -.843E-06 -.145E-03 -.392E+02 0.167E+02 -.948E+02 0.446E+02 -.195E+02 0.921E+02 -.543E+01 0.273E+01 0.265E+01 -.467E-04 -.410E-04 -.165E-02 -.740E+02 -.312E+02 -.204E+03 0.809E+02 0.342E+02 0.207E+03 -.690E+01 -.294E+01 -.303E+01 0.110E-03 0.498E-03 -.686E-03 -.392E+02 0.167E+02 -.948E+02 0.446E+02 -.195E+02 0.921E+02 -.543E+01 0.273E+01 0.265E+01 -.437E-04 -.368E-04 -.165E-02 -.740E+02 -.312E+02 -.204E+03 0.809E+02 0.342E+02 0.207E+03 -.690E+01 -.294E+01 -.303E+01 0.111E-03 0.498E-03 -.685E-03 0.328E+02 0.392E+01 -.736E+02 -.378E+02 -.599E+01 0.696E+02 0.502E+01 0.189E+01 0.423E+01 -.959E-04 -.207E-03 -.124E-02 0.721E+02 -.329E+02 -.207E+03 -.789E+02 0.360E+02 0.210E+03 0.680E+01 -.316E+01 -.322E+01 -.514E-04 0.144E-03 -.577E-03 0.328E+02 0.392E+01 -.736E+02 -.378E+02 -.599E+01 0.696E+02 0.502E+01 0.189E+01 0.423E+01 -.960E-04 -.211E-03 -.124E-02 0.721E+02 -.329E+02 -.207E+03 -.789E+02 0.360E+02 0.210E+03 0.680E+01 -.316E+01 -.322E+01 -.496E-04 0.143E-03 -.576E-03 0.779E+01 -.658E+02 -.143E+03 -.871E+01 0.739E+02 0.145E+03 0.101E+01 -.808E+01 -.161E+01 -.718E-04 -.160E-03 -.134E-02 0.142E+02 0.470E+02 -.125E+03 -.160E+02 -.528E+02 0.121E+03 0.185E+01 0.577E+01 0.427E+01 0.344E-03 0.108E-04 -.134E-02 0.779E+01 -.658E+02 -.143E+03 -.871E+01 0.739E+02 0.145E+03 0.101E+01 -.808E+01 -.161E+01 -.722E-04 -.160E-03 -.133E-02 0.142E+02 0.470E+02 -.125E+03 -.160E+02 -.528E+02 0.121E+03 0.185E+01 0.577E+01 0.427E+01 0.344E-03 0.109E-04 -.134E-02 0.693E+02 -.430E+01 -.227E+03 -.759E+02 0.450E+01 0.232E+03 0.666E+01 -.250E+00 -.453E+01 -.196E-03 -.122E-03 0.342E-03 0.377E+02 0.452E+01 -.237E+02 -.443E+02 -.522E+01 0.195E+02 0.649E+01 0.706E+00 0.428E+01 -.202E-03 0.125E-03 -.135E-02 0.693E+02 -.430E+01 -.227E+03 -.759E+02 0.450E+01 0.232E+03 0.666E+01 -.250E+00 -.453E+01 -.195E-03 -.122E-03 0.342E-03 0.377E+02 0.452E+01 -.237E+02 -.443E+02 -.522E+01 0.195E+02 0.649E+01 0.706E+00 0.428E+01 -.198E-03 0.123E-03 -.137E-02 -.681E+02 -.360E+01 -.229E+03 0.746E+02 0.374E+01 0.234E+03 -.662E+01 -.131E+00 -.474E+01 0.374E-03 0.354E-04 0.365E-03 -.334E+02 0.847E+00 -.232E+02 0.393E+02 -.927E+00 0.188E+02 -.591E+01 0.941E-01 0.452E+01 0.332E-04 0.148E-03 -.168E-02 -.681E+02 -.360E+01 -.229E+03 0.746E+02 0.374E+01 0.234E+03 -.662E+01 -.131E+00 -.474E+01 0.374E-03 0.354E-04 0.365E-03 -.334E+02 0.847E+00 -.232E+02 0.393E+02 -.927E+00 0.188E+02 -.591E+01 0.941E-01 0.452E+01 0.303E-04 0.152E-03 -.165E-02 ----------------------------------------------------------------------------------------------- -.235E+01 -.752E+02 -.452E+02 0.121E-12 0.112E-12 -.166E-11 0.237E+01 0.751E+02 0.456E+02 -.232E-01 0.171E-01 -.427E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01074 -0.03404 15.18519 -0.066820 0.023449 -0.051687 3.59450 4.91625 15.18519 -0.066820 0.023449 -0.051687 6.77816 8.94315 21.10864 -0.049485 0.090073 -0.102309 3.17293 3.99285 21.10864 -0.049485 0.090073 -0.102309 3.21492 8.15082 18.36701 0.103193 0.089055 -0.285289 3.99361 1.80122 12.41743 -0.020028 0.028432 -0.199263 6.82016 3.20052 18.36701 0.103193 0.089055 -0.285289 0.38838 6.75152 12.41743 -0.020028 0.028432 -0.199263 0.68250 2.20986 18.72789 0.167392 -0.032321 -0.105014 6.55226 7.76483 12.15941 0.080408 -0.042678 -0.009136 4.28773 7.16015 18.72789 0.167392 -0.032321 -0.105014 2.94702 2.81454 12.15941 0.080408 -0.042678 -0.009136 3.18190 9.18623 19.46657 -0.055771 0.100746 0.106664 4.04751 0.78261 11.37270 -0.066752 0.045882 0.147010 6.78714 4.23594 19.46657 -0.055771 0.100746 0.106664 0.44228 5.73290 11.37270 -0.066752 0.045882 0.147010 3.53601 8.77620 17.07400 -0.096732 -0.102089 0.223008 3.69200 1.14990 13.78250 0.033763 -0.017209 0.004337 7.14124 3.82591 17.07400 -0.096732 -0.102089 0.223008 0.08676 6.10020 13.78250 0.033763 -0.017209 0.004337 1.90805 7.45705 18.33442 -0.069006 -0.100180 -0.052874 5.32871 2.46953 12.56919 0.118425 0.067275 -0.039558 5.51329 2.50675 18.33442 -0.069006 -0.100180 -0.052874 1.72348 7.41982 12.56919 0.118425 0.067275 -0.039558 1.52144 0.67604 16.40185 -0.170517 0.183441 0.128529 5.55920 9.16540 14.18908 -0.111702 0.066872 0.053846 5.12667 5.62633 16.40185 -0.170517 0.183441 0.128529 1.95396 4.21510 14.18908 -0.111702 0.066872 0.053846 2.43273 4.95426 17.06468 0.075626 0.123784 -0.100069 4.92756 4.85039 13.68768 0.046481 -0.022029 -0.125895 6.03796 0.00397 17.06468 0.075626 0.123784 -0.100069 1.32233 9.80068 13.68768 0.046481 -0.022029 -0.125895 0.25697 7.85521 15.82201 0.042204 -0.043845 -0.034550 6.59799 1.94291 14.86357 -0.064880 0.010785 -0.188851 3.86221 2.90492 15.82201 0.042204 -0.043845 -0.034550 2.99275 6.89321 14.86357 -0.064880 0.010785 -0.188851 1.06104 0.33565 20.48691 -0.095122 0.115120 0.215682 1.06609 7.65811 22.05328 0.003934 0.129441 -0.012576 4.66627 5.28594 20.48691 -0.095122 0.115120 0.215682 4.67133 2.70781 22.05328 0.003934 0.129441 -0.012576 1.65320 5.20616 20.61414 -0.082834 0.050257 0.014951 1.83093 2.55659 22.07830 0.132848 -0.040915 -0.112216 5.25844 0.25587 20.61414 -0.082834 0.050257 0.014951 5.43617 7.50689 22.07830 0.132848 -0.040915 -0.112216 3.18319 5.15408 23.01496 -0.025530 -0.011223 -0.068668 3.18984 2.76009 19.53283 0.120983 0.021528 -0.096058 6.78843 0.20378 23.01496 -0.025530 -0.011223 -0.068668 6.79508 7.71038 19.53283 0.120983 0.021528 -0.096058 1.37336 1.23607 17.19151 0.030945 -0.138332 -0.165252 5.78962 8.63866 13.36926 0.070422 -0.058983 0.016858 4.97859 6.18637 17.19151 0.030945 -0.138332 -0.165252 2.18439 3.68837 13.36926 0.070422 -0.058983 0.016858 2.33212 0.14590 16.53330 0.118182 -0.011543 0.050970 4.85344 9.82490 13.92854 0.016950 -0.000987 0.107912 5.93735 5.09619 16.53330 0.118182 -0.011543 0.050970 1.24820 4.87461 13.92854 0.016950 -0.000987 0.107912 1.59638 4.50709 16.80427 -0.042778 -0.001556 0.133525 5.76600 5.38353 13.63461 0.019573 0.098633 0.249953 5.20162 9.45739 16.80427 -0.042778 -0.001556 0.133525 2.16077 0.43324 13.63461 0.019573 0.098633 0.249953 2.16812 5.83624 17.40783 -0.020991 -0.153545 -0.052019 5.05249 4.10401 13.04656 -0.115322 -0.055600 0.100811 5.77335 0.88594 17.40783 -0.020991 -0.153545 -0.052019 1.44726 9.05431 13.04656 -0.115322 -0.055600 0.100811 1.03357 7.65228 16.37232 0.060287 0.061625 -0.181608 6.26062 2.18004 13.94010 -0.133294 -0.173144 0.205033 4.63880 2.70199 16.37232 0.060287 0.061625 -0.181608 2.65538 7.13033 13.94010 -0.133294 -0.173144 0.205033 0.27527 7.19492 15.05703 -0.150039 -0.019377 0.065516 7.01986 2.74145 15.22445 0.193797 -0.065499 -0.084522 3.88050 2.24463 15.05703 -0.150039 -0.019377 0.065516 3.41463 7.69174 15.22445 0.193797 -0.065499 -0.084522 0.75137 0.99079 19.78082 -0.084905 0.042877 -0.056920 0.64985 7.10505 22.74704 -0.081437 0.000275 0.009236 4.35660 5.94108 19.78082 -0.084905 0.042877 -0.056920 4.25509 2.15476 22.74704 -0.081437 0.000275 0.009236 1.89127 9.81851 20.07046 0.030881 -0.073752 -0.019746 1.89505 8.00636 22.44428 0.031335 0.027999 -0.035073 5.49651 4.86822 20.07046 0.030881 -0.073752 -0.019746 5.50029 3.05606 22.44428 0.031335 0.027999 -0.035073 0.90030 4.93309 19.99233 0.024749 -0.184225 0.183057 1.00648 2.92310 22.45208 0.018503 -0.013372 -0.051634 4.50553 -0.01721 19.99233 0.024749 -0.184225 0.183057 4.61172 7.87339 22.45208 0.018503 -0.013372 -0.051634 1.52983 6.15540 20.80148 0.099568 0.024130 -0.041754 1.55479 1.78280 21.50330 0.059747 -0.029471 0.020246 5.13507 1.20511 20.80148 0.099568 0.024130 -0.041754 5.16002 6.73309 21.50330 0.059747 -0.029471 0.020246 2.38659 5.18181 23.58681 0.131542 -0.058167 0.008821 2.37196 2.67331 18.98254 -0.131605 0.018185 0.062126 5.99182 0.23151 23.58681 0.131542 -0.058167 0.008821 5.97720 7.62360 18.98254 -0.131605 0.018185 0.062126 0.35871 0.21448 23.60635 -0.099671 -0.000029 0.007019 0.37387 7.70159 18.91900 0.003487 0.030211 0.157430 3.96395 5.16478 23.60635 -0.099671 -0.000029 0.007019 3.97911 2.75130 18.91900 0.003487 0.030211 0.157430 ----------------------------------------------------------------------------------- total drift: -0.003699 -0.002654 0.003804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5866566388 eV energy without entropy= -501.5287144781 energy(sigma->0) = -501.55768556 d Force = 0.1485039E-02[-0.245E-03, 0.322E-02] d Energy = 0.1429514E-02 0.555E-04 d Force =-0.1196171E+02[-0.120E+02,-0.120E+02] d Ewald =-0.1196171E+02 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2687228E-01 (-0.8450999E+00) number of electron 319.9999999 magnetization augmentation part 24.3520217 magnetization free energy = -0.496652315197E+03 energy without entropy= -0.496607458305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4877454E+00 (-0.3184851E-01) number of electron 320.0000000 magnetization augmentation part 23.8568823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1281 0.1281 free energy = -0.497140060646E+03 energy without entropy= -0.497090153665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4796019E+00 (-0.3717165E-01) number of electron 319.9999999 magnetization augmentation part 24.3316862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5879 1.0664 0.1094 free energy = -0.496660458701E+03 energy without entropy= -0.496611468901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7831125E-02 (-0.2620293E-02) number of electron 319.9999999 magnetization augmentation part 24.2330375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5980 1.1707 0.1070 0.5164 free energy = -0.496668289826E+03 energy without entropy= -0.496603966052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.2668972E-01 (-0.1506821E-01) number of electron 319.9999999 magnetization augmentation part 24.2604126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6433 1.5430 0.8354 0.1076 0.0874 free energy = -0.496694979546E+03 energy without entropy= -0.496647861466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1790347E-01 (-0.1138280E-02) number of electron 319.9999999 magnetization augmentation part 24.3852483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 2.0558 0.9600 0.4999 0.1051 0.0911 free energy = -0.496677076071E+03 energy without entropy= -0.496646077697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1480936E-01 (-0.3805281E-03) number of electron 319.9999999 magnetization augmentation part 24.3084845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 2.4008 0.9294 0.7423 0.5859 0.1053 0.0907 free energy = -0.496662266711E+03 energy without entropy= -0.496607060902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6662124E-04 (-0.1644993E-03) number of electron 319.9999999 magnetization augmentation part 24.2929521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 2.3045 0.9279 0.9279 0.8013 0.5603 0.1053 0.0907 free energy = -0.496662200090E+03 energy without entropy= -0.496603811940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6859293E-04 (-0.4046057E-04) number of electron 319.9999999 magnetization augmentation part 24.3071200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 2.1355 1.4063 1.4063 0.7623 0.7623 0.5972 0.1053 0.0907 free energy = -0.496662268683E+03 energy without entropy= -0.496606628930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1698619E-04 (-0.2215635E-04) number of electron 319.9999999 magnetization augmentation part 24.2873873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 2.3984 1.4811 1.4811 0.9060 0.9060 0.5825 0.5825 0.1053 0.0907 free energy = -0.496662285669E+03 energy without entropy= -0.496602927194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1176328E-03 (-0.1968505E-05) number of electron 319.9999999 magnetization augmentation part 24.3020765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 2.5141 1.4467 1.4467 0.9320 0.9320 0.1053 0.0907 0.5966 0.5966 0.4795 free energy = -0.496662168036E+03 energy without entropy= -0.496605478874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2169259E-04 (-0.1721444E-05) number of electron 319.9999999 magnetization augmentation part 24.2982129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 2.6021 1.5402 1.0839 1.0839 1.1769 0.1053 0.0907 0.6674 0.6674 0.5555 0.5053 free energy = -0.496662146343E+03 energy without entropy= -0.496604717808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7897543E-06 (-0.3815518E-06) number of electron 319.9999999 magnetization augmentation part 24.2982129 magnetization free energy = -0.496662147133E+03 energy without entropy= -0.496604545772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2948 2 -41.2948 3 -44.4947 4 -44.4947 5 -99.2739 6 -96.3488 7 -99.2740 8 -96.3489 9 -79.0474 10 -76.1633 11 -79.0474 12 -76.1632 13 -79.1213 14 -75.9849 15 -79.1213 16 -75.9849 17 -78.6562 18 -76.3811 19 -78.6562 20 -76.3812 21 -78.8723 22 -76.3627 23 -78.8724 24 -76.3627 25 -78.1719 26 -76.8297 27 -78.1718 28 -76.8297 29 -78.1251 30 -76.6684 31 -78.1251 32 -76.6685 33 -77.4959 34 -77.4254 35 -77.4959 36 -77.4254 37 -79.9974 38 -81.8147 39 -79.9974 40 -81.8147 41 -79.9919 42 -80.9384 43 -79.9919 44 -80.9384 45 -81.6506 46 -79.5906 47 -81.6506 48 -79.5906 49 -42.0933 50 -39.9062 51 -42.0933 52 -39.9062 53 -41.8397 54 -40.0893 55 -41.8397 56 -40.0894 57 -41.7299 58 -39.9168 59 -41.7299 60 -39.9169 61 -41.9310 62 -40.0233 63 -41.9310 64 -40.0234 65 -41.6007 66 -40.3134 67 -41.6008 68 -40.3134 69 -40.3501 70 -41.3849 71 -40.3501 72 -41.3848 73 -42.9289 74 -45.3638 75 -42.9289 76 -45.3638 77 -42.7743 78 -45.4251 79 -42.7743 80 -45.4251 81 -42.7530 82 -44.8576 83 -42.7529 84 -44.8576 85 -43.8986 86 -43.9034 87 -43.8986 88 -43.9034 89 -45.3366 90 -42.9307 91 -45.3366 92 -42.9307 93 -45.3248 94 -42.7009 95 -45.3248 96 -42.7009 E-fermi : -2.2893 XC(G=0): -4.4268 alpha+bet : -3.1374 Fermi energy: -2.2892554887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7080 2.00000 2 -27.6953 2.00000 3 -26.4507 2.00000 4 -26.4242 2.00000 5 -26.2261 2.00000 6 -26.2047 2.00000 7 -25.5130 2.00000 8 -25.5089 2.00000 9 -24.8991 2.00000 10 -24.8865 2.00000 11 -24.7101 2.00000 12 -24.6531 2.00000 13 -24.4948 2.00000 14 -24.4889 2.00000 15 -24.2050 2.00000 16 -24.1889 2.00000 17 -23.5656 2.00000 18 -23.5524 2.00000 19 -23.5272 2.00000 20 -23.4699 2.00000 21 -23.4453 2.00000 22 -23.3607 2.00000 23 -22.8952 2.00000 24 -22.8403 2.00000 25 -22.7825 2.00000 26 -22.7665 2.00000 27 -22.1771 2.00000 28 -22.1735 2.00000 29 -22.0079 2.00000 30 -22.0050 2.00000 31 -21.5380 2.00000 32 -21.4297 2.00000 33 -21.3471 2.00000 34 -21.2926 2.00000 35 -20.7009 2.00000 36 -20.6937 2.00000 37 -20.6819 2.00000 38 -20.6506 2.00000 39 -20.5589 2.00000 40 -20.4326 2.00000 41 -14.2676 2.00000 42 -14.2543 2.00000 43 -14.1319 2.00000 44 -14.1227 2.00000 45 -14.0076 2.00000 46 -13.7043 2.00000 47 -13.3487 2.00000 48 -13.3366 2.00000 49 -12.7843 2.00000 50 -12.7199 2.00000 51 -12.6751 2.00000 52 -12.5056 2.00000 53 -12.3137 2.00000 54 -12.0534 2.00000 55 -11.6525 2.00000 56 -11.4561 2.00000 57 -11.3384 2.00000 58 -11.2041 2.00000 59 -11.1232 2.00000 60 -11.0287 2.00000 61 -10.9326 2.00000 62 -10.8866 2.00000 63 -10.8608 2.00000 64 -10.7962 2.00000 65 -10.7446 2.00000 66 -10.7177 2.00000 67 -10.6605 2.00000 68 -10.4953 2.00000 69 -10.3486 2.00000 70 -10.2080 2.00000 71 -10.1824 2.00000 72 -10.0168 2.00000 73 -9.9806 2.00000 74 -9.9575 2.00000 75 -9.9026 2.00000 76 -9.8967 2.00000 77 -9.8182 2.00000 78 -9.6860 2.00000 79 -9.5873 2.00000 80 -9.5620 2.00000 81 -9.4918 2.00000 82 -9.3075 2.00000 83 -9.2618 2.00000 84 -9.1324 2.00000 85 -9.0431 2.00000 86 -8.8593 2.00000 87 -8.7862 2.00000 88 -8.7625 2.00000 89 -8.3528 2.00000 90 -8.3260 2.00000 91 -8.3132 2.00000 92 -8.1748 2.00000 93 -8.1195 2.00000 94 -8.1095 2.00000 95 -7.9876 2.00000 96 -7.8965 2.00000 97 -7.8927 2.00000 98 -7.7905 2.00000 99 -7.7140 2.00000 100 -7.6615 2.00000 101 -7.5680 2.00000 102 -7.5448 2.00000 103 -7.4637 2.00000 104 -7.3703 2.00000 105 -7.3400 2.00000 106 -7.3287 2.00000 107 -7.2930 2.00000 108 -7.2902 2.00000 109 -7.2378 2.00000 110 -7.1603 2.00000 111 -7.1601 2.00000 112 -7.0305 2.00000 113 -6.9996 2.00000 114 -6.9913 2.00000 115 -6.9381 2.00000 116 -6.8733 2.00000 117 -6.8295 2.00000 118 -6.7375 2.00000 119 -6.6813 2.00000 120 -6.6324 2.00000 121 -6.5554 2.00000 122 -6.4964 2.00000 123 -6.4851 2.00000 124 -6.4411 2.00000 125 -6.1767 2.00000 126 -6.0464 2.00000 127 -5.4330 2.00000 128 -5.4243 2.00000 129 -5.3347 2.00000 130 -5.3115 2.00000 131 -5.2228 2.00000 132 -5.2094 2.00000 133 -5.1849 2.00000 134 -5.1613 2.00000 135 -5.0803 2.00000 136 -5.0061 2.00000 137 -4.9229 2.00000 138 -4.7197 2.00000 139 -4.6926 2.00000 140 -4.6547 2.00000 141 -4.6447 2.00000 142 -4.4870 2.00000 143 -4.3651 2.00000 144 -4.2692 2.00000 145 -4.2230 2.00000 146 -4.2197 2.00000 147 -4.1819 2.00000 148 -4.1419 2.00000 149 -4.0812 2.00000 150 -4.0754 2.00000 151 -3.9483 2.00000 152 -3.9457 2.00000 153 -3.5185 2.00000 154 -3.5067 2.00000 155 -2.6617 2.00000 156 -2.6538 2.00000 157 -2.5953 2.00000 158 -2.4789 2.00000 159 -2.4192 1.99976 160 -2.3230 1.66000 161 -2.2996 1.23085 162 -1.3989 0.00000 163 -1.1623 0.00000 164 -0.2732 0.00000 165 0.0943 0.00000 166 0.6872 0.00000 167 0.8632 0.00000 168 0.9655 0.00000 169 1.2747 0.00000 170 1.3920 0.00000 171 1.4643 0.00000 172 2.0042 0.00000 173 2.0166 0.00000 174 2.3118 0.00000 175 2.3694 0.00000 176 2.5737 0.00000 177 2.5999 0.00000 178 2.6960 0.00000 179 3.0535 0.00000 180 3.0879 0.00000 181 3.2305 0.00000 182 3.2398 0.00000 183 3.3519 0.00000 184 3.4979 0.00000 185 3.5749 0.00000 186 3.6427 0.00000 187 3.7010 0.00000 188 3.7405 0.00000 189 3.8697 0.00000 190 3.8984 0.00000 191 4.0140 0.00000 192 4.0219 0.00000 193 4.0660 0.00000 194 4.1717 0.00000 195 4.2749 0.00000 196 4.3013 0.00000 197 4.3604 0.00000 198 4.3886 0.00000 199 4.4019 0.00000 200 4.4742 0.00000 201 4.5868 0.00000 202 4.6266 0.00000 203 4.7435 0.00000 204 4.9120 0.00000 205 4.9589 0.00000 206 5.0121 0.00000 207 5.0145 0.00000 208 5.0373 0.00000 209 5.1082 0.00000 210 5.2252 0.00000 211 5.2319 0.00000 212 5.2921 0.00000 213 5.4356 0.00000 214 5.4916 0.00000 215 5.5278 0.00000 216 5.5879 0.00000 217 5.6440 0.00000 218 5.6983 0.00000 219 5.7206 0.00000 220 5.7619 0.00000 221 5.8006 0.00000 222 5.8171 0.00000 223 5.9134 0.00000 224 5.9769 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7028 2.00000 2 -27.6964 2.00000 3 -26.4433 2.00000 4 -26.4300 2.00000 5 -26.2211 2.00000 6 -26.2104 2.00000 7 -25.5132 2.00000 8 -25.5111 2.00000 9 -24.8958 2.00000 10 -24.8895 2.00000 11 -24.6657 2.00000 12 -24.6314 2.00000 13 -24.5454 2.00000 14 -24.5436 2.00000 15 -24.2247 2.00000 16 -24.2247 2.00000 17 -23.5538 2.00000 18 -23.5477 2.00000 19 -23.4919 2.00000 20 -23.4562 2.00000 21 -23.3966 2.00000 22 -23.3525 2.00000 23 -22.9186 2.00000 24 -22.8936 2.00000 25 -22.7475 2.00000 26 -22.7358 2.00000 27 -22.1754 2.00000 28 -22.1734 2.00000 29 -22.0117 2.00000 30 -22.0101 2.00000 31 -21.4995 2.00000 32 -21.4379 2.00000 33 -21.3453 2.00000 34 -21.3263 2.00000 35 -20.7131 2.00000 36 -20.7083 2.00000 37 -20.6703 2.00000 38 -20.6603 2.00000 39 -20.5092 2.00000 40 -20.4497 2.00000 41 -14.2516 2.00000 42 -14.2427 2.00000 43 -14.1416 2.00000 44 -14.1255 2.00000 45 -14.0396 2.00000 46 -13.9329 2.00000 47 -13.3527 2.00000 48 -13.3451 2.00000 49 -12.8411 2.00000 50 -12.7586 2.00000 51 -12.6256 2.00000 52 -12.4870 2.00000 53 -12.2237 2.00000 54 -11.9116 2.00000 55 -11.5584 2.00000 56 -11.4354 2.00000 57 -11.3821 2.00000 58 -11.3466 2.00000 59 -11.0417 2.00000 60 -11.0367 2.00000 61 -10.9537 2.00000 62 -10.8659 2.00000 63 -10.8278 2.00000 64 -10.7444 2.00000 65 -10.7002 2.00000 66 -10.6644 2.00000 67 -10.5316 2.00000 68 -10.4926 2.00000 69 -10.3383 2.00000 70 -10.2637 2.00000 71 -10.2066 2.00000 72 -10.1681 2.00000 73 -9.9486 2.00000 74 -9.9232 2.00000 75 -9.8861 2.00000 76 -9.8201 2.00000 77 -9.7766 2.00000 78 -9.7398 2.00000 79 -9.6585 2.00000 80 -9.5877 2.00000 81 -9.4174 2.00000 82 -9.2722 2.00000 83 -9.1678 2.00000 84 -9.0909 2.00000 85 -9.0584 2.00000 86 -8.9562 2.00000 87 -8.8047 2.00000 88 -8.7916 2.00000 89 -8.3654 2.00000 90 -8.3307 2.00000 91 -8.2701 2.00000 92 -8.1994 2.00000 93 -8.1144 2.00000 94 -8.1076 2.00000 95 -7.9606 2.00000 96 -7.9160 2.00000 97 -7.8794 2.00000 98 -7.7926 2.00000 99 -7.7442 2.00000 100 -7.7358 2.00000 101 -7.6767 2.00000 102 -7.6310 2.00000 103 -7.4273 2.00000 104 -7.4043 2.00000 105 -7.3625 2.00000 106 -7.3422 2.00000 107 -7.2691 2.00000 108 -7.2412 2.00000 109 -7.1988 2.00000 110 -7.1678 2.00000 111 -7.1639 2.00000 112 -7.1313 2.00000 113 -6.9674 2.00000 114 -6.9207 2.00000 115 -6.8617 2.00000 116 -6.8532 2.00000 117 -6.8256 2.00000 118 -6.7662 2.00000 119 -6.6322 2.00000 120 -6.6255 2.00000 121 -6.5662 2.00000 122 -6.5335 2.00000 123 -6.4835 2.00000 124 -6.4832 2.00000 125 -6.1567 2.00000 126 -6.0724 2.00000 127 -5.5352 2.00000 128 -5.5308 2.00000 129 -5.3787 2.00000 130 -5.3132 2.00000 131 -5.2230 2.00000 132 -5.2138 2.00000 133 -5.1933 2.00000 134 -5.1742 2.00000 135 -5.0493 2.00000 136 -4.9824 2.00000 137 -4.8131 2.00000 138 -4.7788 2.00000 139 -4.7198 2.00000 140 -4.6893 2.00000 141 -4.6125 2.00000 142 -4.5524 2.00000 143 -4.3747 2.00000 144 -4.3193 2.00000 145 -4.2512 2.00000 146 -4.2394 2.00000 147 -4.1658 2.00000 148 -4.1598 2.00000 149 -4.0666 2.00000 150 -4.0606 2.00000 151 -3.8906 2.00000 152 -3.8841 2.00000 153 -3.5283 2.00000 154 -3.5173 2.00000 155 -2.6388 2.00000 156 -2.6082 2.00000 157 -2.4563 2.00000 158 -2.4273 1.99991 159 -2.3269 1.71296 160 -2.3153 1.53816 161 -2.2870 0.94821 162 -1.4367 0.00000 163 -1.0076 0.00000 164 -0.4655 0.00000 165 -0.3011 0.00000 166 0.1894 0.00000 167 0.5358 0.00000 168 1.1561 0.00000 169 1.5166 0.00000 170 1.6792 0.00000 171 1.9365 0.00000 172 1.9583 0.00000 173 2.5013 0.00000 174 2.5022 0.00000 175 2.5473 0.00000 176 2.6218 0.00000 177 2.8032 0.00000 178 2.8757 0.00000 179 2.9375 0.00000 180 2.9984 0.00000 181 3.1492 0.00000 182 3.1756 0.00000 183 3.4680 0.00000 184 3.5034 0.00000 185 3.5920 0.00000 186 3.6288 0.00000 187 3.6578 0.00000 188 3.7731 0.00000 189 3.8371 0.00000 190 3.8625 0.00000 191 3.9365 0.00000 192 4.0596 0.00000 193 4.0936 0.00000 194 4.1302 0.00000 195 4.1935 0.00000 196 4.2387 0.00000 197 4.3451 0.00000 198 4.4194 0.00000 199 4.4218 0.00000 200 4.5272 0.00000 201 4.5602 0.00000 202 4.5813 0.00000 203 4.6673 0.00000 204 4.7234 0.00000 205 4.7535 0.00000 206 4.7968 0.00000 207 4.9057 0.00000 208 5.0360 0.00000 209 5.1658 0.00000 210 5.2123 0.00000 211 5.2885 0.00000 212 5.2892 0.00000 213 5.3436 0.00000 214 5.3892 0.00000 215 5.5259 0.00000 216 5.5982 0.00000 217 5.6204 0.00000 218 5.6501 0.00000 219 5.7253 0.00000 220 5.7721 0.00000 221 5.7953 0.00000 222 5.8738 0.00000 223 5.8847 0.00000 224 6.0012 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7017 2.00000 2 -27.7016 2.00000 3 -26.4381 2.00000 4 -26.4381 2.00000 5 -26.2148 2.00000 6 -26.2148 2.00000 7 -25.5111 2.00000 8 -25.5111 2.00000 9 -24.8929 2.00000 10 -24.8928 2.00000 11 -24.6809 2.00000 12 -24.6809 2.00000 13 -24.4925 2.00000 14 -24.4925 2.00000 15 -24.1974 2.00000 16 -24.1974 2.00000 17 -23.5544 2.00000 18 -23.5544 2.00000 19 -23.5244 2.00000 20 -23.5244 2.00000 21 -23.3796 2.00000 22 -23.3795 2.00000 23 -22.8692 2.00000 24 -22.8692 2.00000 25 -22.7750 2.00000 26 -22.7750 2.00000 27 -22.1753 2.00000 28 -22.1752 2.00000 29 -22.0068 2.00000 30 -22.0067 2.00000 31 -21.4842 2.00000 32 -21.4842 2.00000 33 -21.3227 2.00000 34 -21.3227 2.00000 35 -20.6970 2.00000 36 -20.6970 2.00000 37 -20.6692 2.00000 38 -20.6691 2.00000 39 -20.4895 2.00000 40 -20.4895 2.00000 41 -14.2607 2.00000 42 -14.2607 2.00000 43 -14.1259 2.00000 44 -14.1259 2.00000 45 -13.8756 2.00000 46 -13.8756 2.00000 47 -13.3422 2.00000 48 -13.3422 2.00000 49 -12.7676 2.00000 50 -12.7676 2.00000 51 -12.5424 2.00000 52 -12.5424 2.00000 53 -12.2129 2.00000 54 -12.2129 2.00000 55 -11.5144 2.00000 56 -11.5144 2.00000 57 -11.2470 2.00000 58 -11.2470 2.00000 59 -11.1504 2.00000 60 -11.1503 2.00000 61 -10.9169 2.00000 62 -10.9169 2.00000 63 -10.8143 2.00000 64 -10.8143 2.00000 65 -10.7773 2.00000 66 -10.7773 2.00000 67 -10.4752 2.00000 68 -10.4752 2.00000 69 -10.3540 2.00000 70 -10.3540 2.00000 71 -10.1301 2.00000 72 -10.1301 2.00000 73 -9.9818 2.00000 74 -9.9817 2.00000 75 -9.8641 2.00000 76 -9.8641 2.00000 77 -9.6990 2.00000 78 -9.6990 2.00000 79 -9.5149 2.00000 80 -9.5149 2.00000 81 -9.4116 2.00000 82 -9.4116 2.00000 83 -9.1941 2.00000 84 -9.1941 2.00000 85 -9.0779 2.00000 86 -9.0779 2.00000 87 -8.7875 2.00000 88 -8.7875 2.00000 89 -8.3306 2.00000 90 -8.3306 2.00000 91 -8.2058 2.00000 92 -8.2058 2.00000 93 -8.0001 2.00000 94 -8.0001 2.00000 95 -7.9323 2.00000 96 -7.9323 2.00000 97 -7.7792 2.00000 98 -7.7791 2.00000 99 -7.7132 2.00000 100 -7.7132 2.00000 101 -7.6352 2.00000 102 -7.6352 2.00000 103 -7.4564 2.00000 104 -7.4564 2.00000 105 -7.3872 2.00000 106 -7.3872 2.00000 107 -7.2447 2.00000 108 -7.2447 2.00000 109 -7.2206 2.00000 110 -7.2206 2.00000 111 -7.1441 2.00000 112 -7.1441 2.00000 113 -6.9993 2.00000 114 -6.9992 2.00000 115 -6.8794 2.00000 116 -6.8794 2.00000 117 -6.7704 2.00000 118 -6.7704 2.00000 119 -6.6599 2.00000 120 -6.6598 2.00000 121 -6.5293 2.00000 122 -6.5293 2.00000 123 -6.4167 2.00000 124 -6.4167 2.00000 125 -6.1223 2.00000 126 -6.1223 2.00000 127 -5.4249 2.00000 128 -5.4249 2.00000 129 -5.3026 2.00000 130 -5.3026 2.00000 131 -5.2518 2.00000 132 -5.2518 2.00000 133 -5.1827 2.00000 134 -5.1827 2.00000 135 -5.0659 2.00000 136 -5.0659 2.00000 137 -4.7714 2.00000 138 -4.7714 2.00000 139 -4.6456 2.00000 140 -4.6455 2.00000 141 -4.5779 2.00000 142 -4.5779 2.00000 143 -4.3293 2.00000 144 -4.3293 2.00000 145 -4.2424 2.00000 146 -4.2424 2.00000 147 -4.1714 2.00000 148 -4.1714 2.00000 149 -4.0761 2.00000 150 -4.0761 2.00000 151 -3.9360 2.00000 152 -3.9360 2.00000 153 -3.5113 2.00000 154 -3.5112 2.00000 155 -2.6207 2.00000 156 -2.6207 2.00000 157 -2.4473 1.99999 158 -2.4472 1.99999 159 -2.3164 1.55794 160 -2.3163 1.55638 161 -2.2701 0.58722 162 -2.2701 0.58721 163 -0.2868 0.00000 164 -0.2868 0.00000 165 0.2946 0.00000 166 0.2946 0.00000 167 0.8098 0.00000 168 0.8098 0.00000 169 1.2153 0.00000 170 1.2153 0.00000 171 1.5922 0.00000 172 1.5923 0.00000 173 2.3382 0.00000 174 2.3383 0.00000 175 2.4060 0.00000 176 2.4063 0.00000 177 2.9465 0.00000 178 2.9466 0.00000 179 3.0933 0.00000 180 3.0933 0.00000 181 3.2714 0.00000 182 3.2714 0.00000 183 3.3570 0.00000 184 3.3574 0.00000 185 3.5639 0.00000 186 3.5652 0.00000 187 3.7213 0.00000 188 3.7216 0.00000 189 3.8273 0.00000 190 3.8276 0.00000 191 3.9679 0.00000 192 3.9681 0.00000 193 4.1687 0.00000 194 4.1688 0.00000 195 4.3148 0.00000 196 4.3148 0.00000 197 4.3670 0.00000 198 4.3681 0.00000 199 4.5119 0.00000 200 4.5122 0.00000 201 4.5936 0.00000 202 4.5946 0.00000 203 4.8114 0.00000 204 4.8115 0.00000 205 4.8608 0.00000 206 4.8610 0.00000 207 5.0763 0.00000 208 5.0764 0.00000 209 5.1689 0.00000 210 5.1690 0.00000 211 5.2264 0.00000 212 5.2266 0.00000 213 5.3693 0.00000 214 5.3695 0.00000 215 5.4671 0.00000 216 5.4676 0.00000 217 5.5233 0.00000 218 5.5236 0.00000 219 5.7191 0.00000 220 5.7193 0.00000 221 5.8302 0.00000 222 5.8305 0.00000 223 5.9246 0.00000 224 5.9248 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7016 2.00000 2 -27.6976 2.00000 3 -26.4452 2.00000 4 -26.4274 2.00000 5 -26.2276 2.00000 6 -26.2046 2.00000 7 -25.5132 2.00000 8 -25.5114 2.00000 9 -24.8928 2.00000 10 -24.8924 2.00000 11 -24.6547 2.00000 12 -24.6482 2.00000 13 -24.5644 2.00000 14 -24.5136 2.00000 15 -24.2378 2.00000 16 -24.2158 2.00000 17 -23.5567 2.00000 18 -23.5463 2.00000 19 -23.4923 2.00000 20 -23.4676 2.00000 21 -23.3768 2.00000 22 -23.3596 2.00000 23 -22.9086 2.00000 24 -22.9030 2.00000 25 -22.7483 2.00000 26 -22.7360 2.00000 27 -22.1759 2.00000 28 -22.1726 2.00000 29 -22.0142 2.00000 30 -22.0091 2.00000 31 -21.4831 2.00000 32 -21.4501 2.00000 33 -21.3607 2.00000 34 -21.3124 2.00000 35 -20.7111 2.00000 36 -20.7072 2.00000 37 -20.6738 2.00000 38 -20.6692 2.00000 39 -20.4891 2.00000 40 -20.4619 2.00000 41 -14.2592 2.00000 42 -14.2449 2.00000 43 -14.1478 2.00000 44 -14.1110 2.00000 45 -14.0662 2.00000 46 -13.8938 2.00000 47 -13.3678 2.00000 48 -13.3358 2.00000 49 -12.8322 2.00000 50 -12.7665 2.00000 51 -12.5984 2.00000 52 -12.5715 2.00000 53 -12.1938 2.00000 54 -11.8521 2.00000 55 -11.4852 2.00000 56 -11.4682 2.00000 57 -11.3322 2.00000 58 -11.2784 2.00000 59 -11.2580 2.00000 60 -11.1262 2.00000 61 -10.9556 2.00000 62 -10.9151 2.00000 63 -10.8329 2.00000 64 -10.7820 2.00000 65 -10.6740 2.00000 66 -10.5794 2.00000 67 -10.4574 2.00000 68 -10.4238 2.00000 69 -10.3746 2.00000 70 -10.2799 2.00000 71 -10.2100 2.00000 72 -10.1480 2.00000 73 -9.9388 2.00000 74 -9.9376 2.00000 75 -9.8504 2.00000 76 -9.8482 2.00000 77 -9.8255 2.00000 78 -9.7291 2.00000 79 -9.6223 2.00000 80 -9.4196 2.00000 81 -9.3405 2.00000 82 -9.3179 2.00000 83 -9.2437 2.00000 84 -9.1456 2.00000 85 -9.1440 2.00000 86 -9.0925 2.00000 87 -8.8856 2.00000 88 -8.7010 2.00000 89 -8.3781 2.00000 90 -8.3127 2.00000 91 -8.2889 2.00000 92 -8.1300 2.00000 93 -8.0018 2.00000 94 -7.9817 2.00000 95 -7.9577 2.00000 96 -7.9426 2.00000 97 -7.8249 2.00000 98 -7.8050 2.00000 99 -7.7736 2.00000 100 -7.7477 2.00000 101 -7.6276 2.00000 102 -7.6098 2.00000 103 -7.5426 2.00000 104 -7.4764 2.00000 105 -7.3687 2.00000 106 -7.3639 2.00000 107 -7.2702 2.00000 108 -7.2621 2.00000 109 -7.2299 2.00000 110 -7.1871 2.00000 111 -7.1476 2.00000 112 -7.0723 2.00000 113 -6.9477 2.00000 114 -6.9474 2.00000 115 -6.8994 2.00000 116 -6.8787 2.00000 117 -6.8130 2.00000 118 -6.7485 2.00000 119 -6.6745 2.00000 120 -6.6477 2.00000 121 -6.5781 2.00000 122 -6.5254 2.00000 123 -6.4269 2.00000 124 -6.3888 2.00000 125 -6.1632 2.00000 126 -6.1403 2.00000 127 -5.5448 2.00000 128 -5.5156 2.00000 129 -5.3221 2.00000 130 -5.3140 2.00000 131 -5.2772 2.00000 132 -5.2134 2.00000 133 -5.1965 2.00000 134 -5.1732 2.00000 135 -5.0135 2.00000 136 -4.9796 2.00000 137 -4.8399 2.00000 138 -4.7945 2.00000 139 -4.6815 2.00000 140 -4.6465 2.00000 141 -4.6080 2.00000 142 -4.5561 2.00000 143 -4.4497 2.00000 144 -4.3156 2.00000 145 -4.2552 2.00000 146 -4.2368 2.00000 147 -4.1688 2.00000 148 -4.1668 2.00000 149 -4.0732 2.00000 150 -4.0352 2.00000 151 -3.8998 2.00000 152 -3.8776 2.00000 153 -3.5204 2.00000 154 -3.5179 2.00000 155 -2.6452 2.00000 156 -2.6108 2.00000 157 -2.4571 2.00000 158 -2.4199 1.99978 159 -2.3198 1.61236 160 -2.3189 1.59896 161 -1.9551 0.00000 162 -1.9232 0.00000 163 -0.9547 0.00000 164 -0.7830 0.00000 165 0.1578 0.00000 166 0.2743 0.00000 167 0.9407 0.00000 168 1.0959 0.00000 169 1.6369 0.00000 170 1.6497 0.00000 171 1.8352 0.00000 172 1.9226 0.00000 173 2.0175 0.00000 174 2.1367 0.00000 175 2.4696 0.00000 176 2.5262 0.00000 177 2.6709 0.00000 178 2.8195 0.00000 179 2.8732 0.00000 180 2.9670 0.00000 181 3.3175 0.00000 182 3.3176 0.00000 183 3.4412 0.00000 184 3.4669 0.00000 185 3.6685 0.00000 186 3.7347 0.00000 187 3.7455 0.00000 188 3.7910 0.00000 189 3.8705 0.00000 190 3.8874 0.00000 191 3.9714 0.00000 192 4.0111 0.00000 193 4.0890 0.00000 194 4.1052 0.00000 195 4.2577 0.00000 196 4.3644 0.00000 197 4.4681 0.00000 198 4.4707 0.00000 199 4.5316 0.00000 200 4.5828 0.00000 201 4.6028 0.00000 202 4.6808 0.00000 203 4.7358 0.00000 204 4.7536 0.00000 205 4.8580 0.00000 206 4.9120 0.00000 207 4.9579 0.00000 208 5.0664 0.00000 209 5.1502 0.00000 210 5.1987 0.00000 211 5.2298 0.00000 212 5.2512 0.00000 213 5.3685 0.00000 214 5.4211 0.00000 215 5.4586 0.00000 216 5.4984 0.00000 217 5.5615 0.00000 218 5.6573 0.00000 219 5.6610 0.00000 220 5.7285 0.00000 221 5.8122 0.00000 222 5.8194 0.00000 223 5.8702 0.00000 224 5.9163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.000 0.000 0.006 -0.001 9.672 30.912 0.001 0.010 -0.001 0.002 0.021 -0.003 0.000 0.001 6.930 0.001 -0.000 10.357 0.001 -0.001 0.002 0.010 0.001 6.930 0.000 0.001 10.357 0.000 -0.000 -0.001 -0.000 0.000 6.930 -0.001 0.000 10.356 0.000 0.002 10.357 0.001 -0.001 14.565 0.002 -0.002 0.006 0.021 0.001 10.357 0.000 0.002 14.565 0.000 -0.001 -0.003 -0.001 0.000 10.356 -0.002 0.000 14.563 -0.001 -0.002 -0.000 0.000 0.001 -0.001 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.007 0.000 -0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.008 0.000 -0.002 0.009 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.889 -0.043 -0.005 -0.033 0.007 0.000 0.004 -0.001 0.007 0.007 -0.003 0.003 0.011 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.005 -0.000 0.098 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.000 -0.001 -0.004 -0.033 0.001 0.002 0.102 0.002 -0.000 -0.011 -0.000 -0.001 -0.002 -0.000 0.011 -0.010 0.007 -0.001 0.004 0.002 0.112 -0.001 -0.000 -0.012 -0.004 -0.001 0.007 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.001 -0.001 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.002 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 -0.000 -0.000 0.007 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.010 0.003 -0.000 -0.001 0.011 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.010 0.044 -0.000 0.011 -0.001 -0.004 -0.010 0.003 0.000 0.001 -0.000 0.012 0.013 0.010 -0.000 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289828 Edisp (eV): -4.96407 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77933.95601 77885.97085-84271.09737 -258.04720 1027.29142 418.57311 Hartree 82810.72383 83053.55498-77009.07197 -150.75994 492.18594 220.74792 E(xc) -1468.26878 -1470.50232 -1470.96265 -0.72164 3.01812 0.91003 Local ************************156998.12359 387.63444 -1381.51207 -583.41109 n-local -844.71801 -845.00051 -848.97547 0.63657 5.27411 0.76360 augment 206.82837 214.68336 214.87666 1.32368 -9.16224 -3.71578 Kinetic 6058.47197 6168.16183 6174.89650 20.23135 -136.12573 -52.14099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70459 -6.96476 -6.00051 0.02141 0.29702 0.01836 ------------------------------------------------------------------------------------- Total 2.65933 -0.02597 -5.47257 0.31867 1.26658 1.74516 in kB 2.29554 -0.02242 -4.72394 0.27508 1.09331 1.50643 external pressure = -0.82 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.459E+00 -.447E+01 0.146E+03 0.628E+00 0.434E+01 -.147E+03 -.241E+00 0.163E+00 0.112E+01 -.778E-04 0.363E-03 -.895E-02 -.459E+00 -.447E+01 0.146E+03 0.628E+00 0.434E+01 -.147E+03 -.241E+00 0.163E+00 0.112E+01 0.181E-03 -.818E-03 -.919E-02 -.116E+01 -.450E+00 -.282E+03 0.806E+00 0.800E+00 0.280E+03 0.325E+00 -.239E+00 0.204E+01 -.937E-04 0.405E-04 -.792E-02 -.116E+01 -.450E+00 -.282E+03 0.806E+00 0.800E+00 0.280E+03 0.325E+00 -.239E+00 0.204E+01 -.920E-04 0.280E-04 -.793E-02 0.153E+01 -.119E+02 -.264E+03 -.246E+01 0.123E+02 0.261E+03 0.899E+00 -.415E+00 0.357E+01 0.895E-04 0.109E-03 -.323E-01 0.944E+01 0.104E+02 0.994E+03 -.101E+02 -.111E+02 -.998E+03 0.572E+00 0.785E+00 0.459E+01 0.168E-02 0.139E-02 -.185E-01 0.153E+01 -.119E+02 -.264E+03 -.246E+01 0.123E+02 0.261E+03 0.899E+00 -.415E+00 0.357E+01 0.455E-04 -.577E-04 -.325E-01 0.944E+01 0.104E+02 0.994E+03 -.101E+02 -.111E+02 -.998E+03 0.572E+00 0.785E+00 0.459E+01 0.703E-03 -.244E-03 -.984E-02 -.143E+03 0.131E+03 -.373E+03 0.172E+03 -.157E+03 0.380E+03 -.282E+02 0.258E+02 -.757E+01 0.125E-03 -.234E-03 -.324E-01 0.218E+03 -.168E+03 0.111E+04 -.250E+03 0.199E+03 -.112E+04 0.325E+02 -.310E+02 0.140E+02 0.256E-02 -.179E-02 -.257E-02 -.143E+03 0.131E+03 -.373E+03 0.172E+03 -.157E+03 0.380E+03 -.282E+02 0.258E+02 -.757E+01 0.107E-03 -.250E-03 -.322E-01 0.218E+03 -.168E+03 0.111E+04 -.250E+03 0.199E+03 -.112E+04 0.325E+02 -.310E+02 0.140E+02 0.902E-02 -.102E-01 -.286E-02 0.492E+01 -.143E+03 -.662E+03 -.525E+01 0.168E+03 0.689E+03 0.285E+00 -.255E+02 -.277E+02 0.147E-03 -.239E-03 -.321E-01 -.756E+01 0.214E+03 0.127E+04 0.957E+01 -.250E+03 -.131E+04 -.207E+01 0.359E+02 0.383E+02 0.801E-04 0.117E-01 0.122E-01 0.492E+01 -.143E+03 -.662E+03 -.525E+01 0.168E+03 0.689E+03 0.285E+00 -.255E+02 -.277E+02 0.129E-03 -.366E-03 -.322E-01 -.756E+01 0.214E+03 0.127E+04 0.957E+01 -.250E+03 -.131E+04 -.207E+01 0.359E+02 0.383E+02 0.215E-03 0.220E-02 0.761E-02 -.582E+02 -.110E+03 0.245E+03 0.685E+02 0.129E+03 -.287E+03 -.103E+02 -.187E+02 0.425E+02 0.376E-03 0.113E-02 -.331E-01 0.701E+02 0.117E+03 0.544E+03 -.783E+02 -.132E+03 -.511E+03 0.813E+01 0.157E+02 -.323E+02 0.289E-02 0.651E-02 -.306E-01 -.582E+02 -.110E+03 0.245E+03 0.685E+02 0.129E+03 -.287E+03 -.103E+02 -.187E+02 0.425E+02 0.237E-03 0.471E-03 -.335E-01 0.701E+02 0.117E+03 0.544E+03 -.783E+02 -.132E+03 -.511E+03 0.813E+01 0.157E+02 -.323E+02 0.458E-03 0.237E-03 -.210E-01 0.202E+03 0.106E+03 -.248E+03 -.240E+03 -.128E+03 0.246E+03 0.377E+02 0.220E+02 0.134E+01 -.127E-03 0.125E-04 -.326E-01 -.271E+03 -.984E+02 0.100E+04 0.310E+03 0.116E+03 -.101E+04 -.393E+02 -.179E+02 0.225E+01 -.108E-01 -.624E-02 -.101E-01 0.202E+03 0.106E+03 -.248E+03 -.240E+03 -.128E+03 0.246E+03 0.377E+02 0.220E+02 0.134E+01 -.195E-03 -.337E-04 -.330E-01 -.271E+03 -.984E+02 0.100E+04 0.310E+03 0.116E+03 -.101E+04 -.393E+02 -.179E+02 0.225E+01 -.363E-02 -.126E-02 -.740E-02 -.114E+02 -.282E+02 0.216E+03 -.743E+01 0.298E+02 -.247E+03 0.188E+02 -.155E+01 0.320E+02 0.145E-02 0.174E-03 -.312E-01 0.282E+02 0.430E+02 0.607E+03 -.196E+02 -.509E+02 -.577E+03 -.857E+01 0.787E+01 -.298E+02 -.732E-03 0.214E-02 -.239E-01 -.114E+02 -.282E+02 0.216E+03 -.743E+01 0.298E+02 -.247E+03 0.188E+02 -.155E+01 0.320E+02 0.105E-02 -.107E-02 -.309E-01 0.282E+02 0.430E+02 0.607E+03 -.196E+02 -.509E+02 -.577E+03 -.857E+01 0.787E+01 -.298E+02 0.280E-02 -.461E-02 -.251E-01 -.349E+02 0.381E+02 0.180E+02 0.723E+02 -.548E+02 -.171E+02 -.374E+02 0.168E+02 -.940E+00 -.395E-03 -.100E-02 -.314E-01 0.412E+02 -.603E+02 0.761E+03 -.669E+02 0.684E+02 -.746E+03 0.259E+02 -.807E+01 -.149E+02 -.550E-04 -.852E-02 -.189E-01 -.349E+02 0.381E+02 0.180E+02 0.723E+02 -.548E+02 -.171E+02 -.374E+02 0.168E+02 -.940E+00 -.664E-03 -.129E-03 -.315E-01 0.412E+02 -.603E+02 0.761E+03 -.669E+02 0.684E+02 -.746E+03 0.259E+02 -.807E+01 -.149E+02 0.236E-02 0.768E-03 -.185E-01 0.593E+02 -.631E+01 0.243E+03 -.900E+02 0.273E+02 -.237E+03 0.308E+02 -.210E+02 -.547E+01 0.679E-03 0.883E-03 -.282E-01 -.506E+02 0.115E+02 0.508E+03 0.421E+02 -.417E+02 -.495E+03 0.860E+01 0.302E+02 -.139E+02 -.185E-02 0.177E-02 -.287E-01 0.593E+02 -.631E+01 0.243E+03 -.900E+02 0.273E+02 -.237E+03 0.308E+02 -.210E+02 -.547E+01 0.910E-03 0.277E-05 -.319E-01 -.506E+02 0.115E+02 0.508E+03 0.421E+02 -.417E+02 -.495E+03 0.860E+01 0.302E+02 -.139E+02 0.725E-03 0.585E-03 -.245E-01 0.857E+01 0.157E+02 -.779E+03 -.183E+02 -.199E+02 0.807E+03 0.976E+01 0.438E+01 -.278E+02 0.504E-03 0.270E-03 -.290E-01 -.323E+02 0.483E+01 -.975E+03 0.203E+02 -.486E+00 0.937E+03 0.120E+02 -.429E+01 0.377E+02 -.365E-02 0.273E-03 -.216E-01 0.857E+01 0.157E+02 -.779E+03 -.183E+02 -.199E+02 0.807E+03 0.976E+01 0.438E+01 -.278E+02 0.483E-03 0.220E-03 -.290E-01 -.323E+02 0.483E+01 -.975E+03 0.203E+02 -.486E+00 0.937E+03 0.120E+02 -.429E+01 0.377E+02 -.365E-02 0.263E-03 -.216E-01 -.126E+02 0.597E+01 -.772E+03 0.321E+02 -.273E+02 0.781E+03 -.196E+02 0.213E+02 -.891E+01 0.964E-03 -.552E-03 -.290E-01 -.674E+01 0.510E+01 -.104E+04 0.429E+02 0.202E+01 0.105E+04 -.361E+02 -.714E+01 -.755E+01 0.162E-02 -.137E-03 -.173E-01 -.126E+02 0.597E+01 -.772E+03 0.321E+02 -.273E+02 0.781E+03 -.196E+02 0.213E+02 -.891E+01 0.946E-03 -.509E-03 -.290E-01 -.674E+01 0.510E+01 -.104E+04 0.429E+02 0.202E+01 0.105E+04 -.361E+02 -.714E+01 -.755E+01 0.163E-02 -.124E-03 -.173E-01 0.586E+00 -.280E+02 -.106E+04 -.874E-01 0.307E+02 0.102E+04 -.486E+00 -.275E+01 0.402E+02 0.155E-02 -.163E-02 -.938E-02 -.945E+01 0.115E+02 -.530E+03 0.117E+02 -.147E+02 0.560E+03 -.218E+01 0.320E+01 -.303E+02 -.537E-03 -.153E-03 -.315E-01 0.586E+00 -.280E+02 -.106E+04 -.874E-01 0.307E+02 0.102E+04 -.486E+00 -.275E+01 0.402E+02 0.155E-02 -.161E-02 -.938E-02 -.945E+01 0.115E+02 -.530E+03 0.117E+02 -.147E+02 0.560E+03 -.218E+01 0.320E+01 -.303E+02 -.553E-03 -.110E-03 -.313E-01 -.885E+00 -.372E+02 -.471E+02 -.459E+00 0.420E+02 0.535E+02 0.138E+01 -.483E+01 -.650E+01 0.892E-04 -.537E-05 -.546E-02 0.482E+01 0.280E+02 0.183E+03 -.311E+01 -.319E+02 -.189E+03 -.168E+01 0.392E+01 0.592E+01 0.203E-03 0.255E-03 -.297E-02 -.885E+00 -.372E+02 -.471E+02 -.459E+00 0.420E+02 0.535E+02 0.138E+01 -.483E+01 -.650E+01 0.588E-04 -.931E-04 -.538E-02 0.482E+01 0.280E+02 0.183E+03 -.311E+01 -.319E+02 -.189E+03 -.168E+01 0.392E+01 0.592E+01 0.147E-02 -.136E-02 -.375E-02 -.561E+02 0.231E+02 0.243E+02 0.629E+02 -.274E+02 -.234E+02 -.674E+01 0.442E+01 -.811E+00 -.497E-04 0.164E-03 -.522E-02 0.400E+02 -.190E+02 0.128E+03 -.453E+02 0.239E+02 -.130E+03 0.527E+01 -.485E+01 0.183E+01 -.271E-03 0.108E-02 -.417E-02 -.561E+02 0.231E+02 0.243E+02 0.629E+02 -.274E+02 -.234E+02 -.674E+01 0.442E+01 -.811E+00 -.130E-03 -.455E-04 -.519E-02 0.400E+02 -.190E+02 0.128E+03 -.453E+02 0.239E+02 -.130E+03 0.527E+01 -.485E+01 0.183E+01 0.122E-03 -.275E-03 -.350E-02 0.490E+02 0.288E+02 0.383E+02 -.557E+02 -.327E+02 -.402E+02 0.669E+01 0.387E+01 0.213E+01 0.313E-04 -.121E-03 -.522E-02 -.355E+02 -.289E+02 0.130E+03 0.417E+02 0.330E+02 -.130E+03 -.625E+01 -.404E+01 0.323E+00 -.112E-03 -.699E-03 -.286E-02 0.490E+02 0.288E+02 0.383E+02 -.557E+02 -.327E+02 -.402E+02 0.669E+01 0.387E+01 0.213E+01 -.171E-04 0.517E-04 -.521E-02 -.355E+02 -.289E+02 0.130E+03 0.417E+02 0.330E+02 -.130E+03 -.625E+01 -.404E+01 0.323E+00 0.736E-03 0.676E-03 -.347E-02 0.237E+02 -.485E+02 -.275E+02 -.257E+02 0.556E+02 0.303E+02 0.200E+01 -.721E+01 -.290E+01 0.178E-04 -.111E-03 -.535E-02 -.129E+02 0.255E+02 0.194E+03 0.137E+02 -.313E+02 -.199E+03 -.908E+00 0.577E+01 0.501E+01 -.496E-03 -.267E-02 -.218E-02 0.237E+02 -.485E+02 -.275E+02 -.257E+02 0.556E+02 0.303E+02 0.200E+01 -.721E+01 -.290E+01 -.163E-04 -.264E-04 -.543E-02 -.129E+02 0.255E+02 0.194E+03 0.137E+02 -.313E+02 -.199E+03 -.908E+00 0.577E+01 0.501E+01 0.194E-03 -.312E-03 -.200E-02 -.483E+02 0.165E+02 -.894E+01 0.550E+02 -.181E+02 0.135E+02 -.668E+01 0.159E+01 -.471E+01 -.472E-04 0.106E-03 -.513E-02 -.550E+01 -.157E+02 0.170E+03 0.292E+01 0.172E+02 -.177E+03 0.242E+01 -.153E+01 0.665E+01 -.150E-02 0.321E-03 -.484E-02 -.483E+02 0.165E+02 -.894E+01 0.550E+02 -.181E+02 0.135E+02 -.668E+01 0.159E+01 -.471E+01 -.819E-04 0.460E-04 -.553E-02 -.551E+01 -.157E+02 0.170E+03 0.292E+01 0.172E+02 -.177E+03 0.242E+01 -.153E+01 0.665E+01 -.483E-03 0.167E-03 -.356E-02 0.454E+01 0.363E+02 0.102E+03 -.473E+01 -.410E+02 -.108E+03 0.434E-01 0.456E+01 0.540E+01 0.195E-04 -.853E-04 -.453E-02 -.405E+02 -.610E+02 0.565E+02 0.444E+02 0.677E+02 -.535E+02 -.381E+01 -.677E+01 -.311E+01 -.243E-03 -.160E-03 -.485E-02 0.454E+01 0.363E+02 0.102E+03 -.473E+01 -.410E+02 -.108E+03 0.434E-01 0.456E+01 0.540E+01 0.136E-03 -.671E-05 -.556E-02 -.405E+02 -.610E+02 0.565E+02 0.444E+02 0.677E+02 -.535E+02 -.381E+01 -.677E+01 -.311E+01 -.319E-04 -.253E-04 -.441E-02 0.214E+02 -.248E+02 -.621E+02 -.236E+02 0.292E+02 0.574E+02 0.212E+01 -.444E+01 0.476E+01 0.194E-04 0.810E-04 -.517E-02 0.310E+02 0.498E+02 -.234E+03 -.346E+02 -.544E+02 0.240E+03 0.365E+01 0.461E+01 -.554E+01 -.768E-03 -.385E-03 -.870E-03 0.214E+02 -.248E+02 -.621E+02 -.236E+02 0.292E+02 0.574E+02 0.212E+01 -.444E+01 0.476E+01 0.168E-04 0.702E-04 -.516E-02 0.310E+02 0.498E+02 -.234E+03 -.346E+02 -.544E+02 0.240E+03 0.365E+01 0.461E+01 -.554E+01 -.768E-03 -.386E-03 -.872E-03 -.387E+02 0.163E+02 -.950E+02 0.440E+02 -.190E+02 0.924E+02 -.534E+01 0.267E+01 0.260E+01 -.634E-05 0.817E-04 -.501E-02 -.742E+02 -.307E+02 -.204E+03 0.812E+02 0.336E+02 0.207E+03 -.692E+01 -.288E+01 -.302E+01 0.576E-03 0.429E-03 -.186E-02 -.387E+02 0.163E+02 -.950E+02 0.440E+02 -.190E+02 0.924E+02 -.534E+01 0.267E+01 0.260E+01 -.112E-04 0.694E-04 -.501E-02 -.742E+02 -.307E+02 -.204E+03 0.812E+02 0.336E+02 0.207E+03 -.692E+01 -.288E+01 -.302E+01 0.575E-03 0.428E-03 -.187E-02 0.327E+02 0.409E+01 -.742E+02 -.377E+02 -.618E+01 0.701E+02 0.501E+01 0.191E+01 0.420E+01 -.621E-04 -.991E-04 -.515E-02 0.720E+02 -.328E+02 -.207E+03 -.788E+02 0.359E+02 0.210E+03 0.678E+01 -.316E+01 -.320E+01 -.723E-04 0.716E-04 -.177E-02 0.327E+02 0.409E+01 -.742E+02 -.377E+02 -.618E+01 0.701E+02 0.501E+01 0.191E+01 0.420E+01 -.660E-04 -.860E-04 -.515E-02 0.720E+02 -.328E+02 -.207E+03 -.788E+02 0.359E+02 0.210E+03 0.678E+01 -.316E+01 -.320E+01 -.730E-04 0.736E-04 -.177E-02 0.752E+01 -.664E+02 -.142E+03 -.842E+01 0.746E+02 0.144E+03 0.981E+00 -.816E+01 -.151E+01 0.619E-04 0.236E-05 -.465E-02 0.141E+02 0.469E+02 -.125E+03 -.159E+02 -.527E+02 0.121E+03 0.184E+01 0.576E+01 0.425E+01 0.192E-04 -.190E-03 -.379E-02 0.752E+01 -.664E+02 -.142E+03 -.842E+01 0.746E+02 0.144E+03 0.981E+00 -.816E+01 -.151E+01 0.598E-04 0.490E-05 -.466E-02 0.141E+02 0.469E+02 -.125E+03 -.159E+02 -.527E+02 0.121E+03 0.184E+01 0.576E+01 0.425E+01 0.189E-04 -.189E-03 -.378E-02 0.693E+02 -.385E+01 -.227E+03 -.758E+02 0.401E+01 0.232E+03 0.666E+01 -.200E+00 -.456E+01 -.502E-03 -.256E-03 0.913E-03 0.374E+02 0.465E+01 -.237E+02 -.440E+02 -.535E+01 0.195E+02 0.647E+01 0.721E+00 0.427E+01 -.882E-04 -.154E-04 -.541E-02 0.693E+02 -.385E+01 -.227E+03 -.758E+02 0.401E+01 0.232E+03 0.666E+01 -.200E+00 -.456E+01 -.502E-03 -.256E-03 0.913E-03 0.374E+02 0.465E+01 -.237E+02 -.440E+02 -.535E+01 0.195E+02 0.647E+01 0.721E+00 0.427E+01 -.943E-04 -.788E-05 -.537E-02 -.679E+02 -.351E+01 -.229E+03 0.744E+02 0.363E+01 0.234E+03 -.659E+01 -.116E+00 -.473E+01 0.731E-03 0.679E-05 0.931E-03 -.336E+02 0.923E+00 -.229E+02 0.395E+02 -.101E+01 0.185E+02 -.593E+01 0.105E+00 0.454E+01 0.312E-04 0.106E-04 -.541E-02 -.679E+02 -.351E+01 -.229E+03 0.744E+02 0.363E+01 0.234E+03 -.659E+01 -.116E+00 -.473E+01 0.731E-03 0.625E-05 0.931E-03 -.336E+02 0.923E+00 -.229E+02 0.395E+02 -.101E+01 0.185E+02 -.593E+01 0.105E+00 0.454E+01 0.298E-04 0.607E-06 -.546E-02 ----------------------------------------------------------------------------------------------- -.470E+01 -.747E+02 -.462E+02 0.846E-12 -.101E-12 0.203E-11 0.468E+01 0.747E+02 0.474E+02 0.106E-01 -.141E-01 -.122E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01334 -0.03658 15.18536 -0.059902 0.030434 -0.063307 3.59190 4.91372 15.18536 -0.059902 0.030434 -0.063307 6.77726 8.94298 21.10767 -0.038470 0.109760 -0.103384 3.17202 3.99269 21.10767 -0.038470 0.109760 -0.103384 3.21578 8.15212 18.36877 -0.035297 -0.039079 0.062718 3.99674 1.80324 12.41921 -0.121163 0.076201 -0.074223 6.82101 3.20183 18.36877 -0.035297 -0.039079 0.062718 0.39150 6.75354 12.41921 -0.121163 0.076201 -0.074223 0.68498 2.21275 18.72935 0.190206 -0.037617 -0.094932 6.55618 7.76560 12.16354 -0.003358 0.046374 -0.024559 4.29021 7.16304 18.72935 0.190206 -0.037617 -0.094932 2.95094 2.81531 12.16354 -0.003358 0.046374 -0.024559 3.17977 9.18765 19.47149 -0.044971 0.057104 0.063977 4.04749 0.78604 11.38102 -0.061680 -0.153132 -0.068827 6.78500 4.23735 19.47149 -0.044971 0.057104 0.063977 0.44226 5.73633 11.38102 -0.061680 -0.153132 -0.068827 3.53341 8.77584 17.08287 -0.014105 0.050868 -0.080939 3.69499 1.15378 13.78399 0.006961 -0.056461 0.079699 7.13864 3.82555 17.08287 -0.014105 0.050868 -0.080939 0.08975 6.10408 13.78399 0.006961 -0.056461 0.079699 1.91063 7.45376 18.34006 -0.045200 -0.082697 -0.061639 5.32828 2.46870 12.56802 0.276519 0.159322 -0.014537 5.51586 2.50347 18.34006 -0.045200 -0.082697 -0.061639 1.72304 7.41899 12.56802 0.276519 0.159322 -0.014537 1.51692 0.67620 16.40295 0.007267 0.011921 0.043607 5.55652 9.16752 14.19098 -0.039891 -0.074499 -0.011915 5.12215 5.62649 16.40295 0.007267 0.011921 0.043607 1.95128 4.21723 14.19098 -0.039891 -0.074499 -0.011915 2.43628 4.95596 17.06025 -0.026570 0.078625 -0.099494 4.92717 4.85184 13.68701 0.117212 0.012384 -0.110761 6.04151 0.00567 17.06025 -0.026570 0.078625 -0.099494 1.32194 9.80214 13.68701 0.117212 0.012384 -0.110761 0.25162 7.85058 15.82123 0.051943 0.013612 0.013929 6.58775 1.94240 14.86234 0.062941 0.016742 0.041101 3.85686 2.90028 15.82123 0.051943 0.013612 0.013929 2.98251 6.89270 14.86234 0.062941 0.016742 0.041101 1.05702 0.33712 20.48811 -0.014396 0.170824 0.072551 1.06541 7.66513 22.05354 -0.038720 0.056975 0.073384 4.66226 5.28741 20.48811 -0.014396 0.170824 0.072551 4.67065 2.71483 22.05354 -0.038720 0.056975 0.073384 1.64956 5.20519 20.61837 -0.071712 -0.019783 0.011263 1.83623 2.55445 22.07484 0.091898 -0.028003 -0.092549 5.25479 0.25489 20.61837 -0.071712 -0.019783 0.011263 5.44146 7.50475 22.07484 0.091898 -0.028003 -0.092549 3.18257 5.15564 23.01429 0.017309 -0.007446 -0.024576 3.19028 2.76147 19.53246 0.072413 0.009408 -0.112108 6.78781 0.20534 23.01429 0.017309 -0.007446 -0.024576 6.79551 7.71177 19.53246 0.072413 0.009408 -0.112108 1.37250 1.23577 17.19029 0.011916 -0.069328 -0.063483 5.78752 8.63656 13.37062 0.059010 -0.009249 0.085937 4.97773 6.18607 17.19029 0.011916 -0.069328 -0.063483 2.18229 3.68627 13.37062 0.059010 -0.009249 0.085937 2.33396 0.14806 16.53072 -0.033462 0.089619 0.027960 4.85196 9.82425 13.92923 -0.043918 0.067514 0.086377 5.93920 5.09836 16.53072 -0.033462 0.089619 0.027960 1.24672 4.87395 13.92923 -0.043918 0.067514 0.086377 1.59888 4.50286 16.80702 0.034634 0.045152 0.145347 5.77054 5.38164 13.63948 -0.041292 0.071476 0.243494 5.20411 9.45316 16.80702 0.034634 0.045152 0.145347 2.16531 0.43135 13.63948 -0.041292 0.071476 0.243494 2.16827 5.83611 17.40619 -0.014667 -0.153734 -0.053640 5.05465 4.10418 13.04772 -0.120832 -0.051699 0.099827 5.77350 0.88582 17.40619 -0.014667 -0.153734 -0.053640 1.44941 9.05447 13.04772 -0.120832 -0.051699 0.099827 1.03869 7.65571 16.35966 0.052815 0.049739 -0.185352 6.25536 2.17327 13.94147 -0.190182 -0.110883 0.030203 4.64393 2.70541 16.35966 0.052815 0.049739 -0.185352 2.65013 7.12357 13.94147 -0.190182 -0.110883 0.030203 0.26928 7.19439 15.05354 -0.144163 -0.060212 0.029576 7.02983 2.73681 15.21213 0.157053 -0.122962 -0.126604 3.87452 2.24409 15.05354 -0.144163 -0.060212 0.029576 3.42459 7.68710 15.21213 0.157053 -0.122962 -0.126604 0.75227 0.99616 19.77771 -0.067984 -0.031837 0.034665 0.64430 7.11048 22.74685 -0.012188 0.070384 -0.075732 4.35751 5.94645 19.77771 -0.067984 -0.031837 0.034665 4.24953 2.16018 22.74685 -0.012188 0.070384 -0.075732 1.89179 9.82022 20.07119 -0.055113 -0.050277 0.025722 1.89774 8.00692 22.44340 0.011264 0.018783 -0.034496 5.49702 4.86993 20.07119 -0.055113 -0.050277 0.025722 5.50298 3.05662 22.44340 0.011264 0.018783 -0.034496 0.89564 4.92848 19.99927 0.011301 -0.186236 0.170512 1.01110 2.92214 22.44832 0.052243 -0.037250 -0.070585 4.50087 -0.02181 19.99927 0.011301 -0.186236 0.170512 4.61634 7.87244 22.44832 0.052243 -0.037250 -0.070585 1.53029 6.15574 20.79248 0.098121 0.094766 -0.026129 1.56042 1.77959 21.49995 0.048830 -0.023633 0.026634 5.13552 1.20545 20.79248 0.098121 0.094766 -0.026129 5.16566 6.72989 21.49995 0.048830 -0.023633 0.026634 2.38779 5.17710 23.58841 0.114686 -0.055023 0.008149 2.37187 2.67231 18.98189 -0.110840 0.023328 0.084703 5.99303 0.22681 23.58841 0.114686 -0.055023 0.008149 5.97710 7.62261 18.98189 -0.110840 0.023328 0.084703 0.35872 0.21401 23.60659 -0.129903 -0.002747 -0.029639 0.37315 7.70147 18.91866 0.033439 0.032473 0.142075 3.96396 5.16431 23.60659 -0.129903 -0.002747 -0.029639 3.97838 2.75117 18.91866 0.033439 0.032473 0.142075 ----------------------------------------------------------------------------------- total drift: -0.004827 -0.002085 0.001108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6262183102 eV energy without entropy= -501.5686169493 energy(sigma->0) = -501.59741763 d Force = 0.3938306E-01[ 0.272E-01, 0.516E-01] d Energy = 0.3956167E-01-0.179E-03 d Force =-0.3709675E+02[-0.370E+02,-0.372E+02] d Ewald =-0.3709659E+02-0.159E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039562 1 .order -0.039383 -0.051571 -0.027195 (g-gl).g = 0.131E+00 g.g = 0.131E+00 gl.gl = 0.218E+00 g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho =-0.292E-02 gamma = 0.59886 trial = 0.39776 opt step = 0.80524 (harmonic = 0.84151) maximal distance =0.02017138 next E = -501.640340 (d E = -0.05368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1463298E-02 (-0.8875565E+00) number of electron 320.0000002 magnetization augmentation part 24.3600665 magnetization free energy = -0.496663609641E+03 energy without entropy= -0.496619661761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5004651E+00 (-0.3310061E-01) number of electron 320.0000003 magnetization augmentation part 23.8600821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1294 0.1294 free energy = -0.497164074763E+03 energy without entropy= -0.497114841848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4912553E+00 (-0.3947643E-01) number of electron 320.0000002 magnetization augmentation part 24.3433574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 1.0936 0.1092 free energy = -0.496672819420E+03 energy without entropy= -0.496625746930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7432965E-02 (-0.2397267E-02) number of electron 320.0000002 magnetization augmentation part 24.2351955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7873 0.1069 0.8022 1.4529 free energy = -0.496680252385E+03 energy without entropy= -0.496615136116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1096411E-01 (-0.2895332E-02) number of electron 320.0000002 magnetization augmentation part 24.3707225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 1.6115 0.8553 0.1058 0.1438 free energy = -0.496691216498E+03 energy without entropy= -0.496656250183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5153296E-02 (-0.7036301E-02) number of electron 320.0000002 magnetization augmentation part 24.3829046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7740 2.1979 0.9527 0.5048 0.1073 0.1073 free energy = -0.496686063202E+03 energy without entropy= -0.496652430207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1212404E-01 (-0.9073346E-03) number of electron 320.0000002 magnetization augmentation part 24.3154693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.4987 0.8753 0.8753 0.5870 0.1065 0.1065 free energy = -0.496673939165E+03 energy without entropy= -0.496619061935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7184495E-05 (-0.1964094E-03) number of electron 320.0000002 magnetization augmentation part 24.3063590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 2.4540 1.0285 1.0285 0.8493 0.5670 0.1064 0.1064 free energy = -0.496673931980E+03 energy without entropy= -0.496617079860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3236722E-04 (-0.1669267E-03) number of electron 320.0000002 magnetization augmentation part 24.3080887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 2.3716 1.2761 1.2761 0.7696 0.5979 0.5979 0.1064 0.1064 free energy = -0.496673964348E+03 energy without entropy= -0.496617541767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6600983E-04 (-0.5984676E-04) number of electron 320.0000002 magnetization augmentation part 24.3081771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 2.3509 1.4524 1.4524 0.8298 0.8298 0.5486 0.5486 0.1064 0.1064 free energy = -0.496673898338E+03 energy without entropy= -0.496617406378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6746144E-05 (-0.2249335E-05) number of electron 320.0000002 magnetization augmentation part 24.3081771 magnetization free energy = -0.496673891592E+03 energy without entropy= -0.496616436561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3041 2 -41.3041 3 -44.4707 4 -44.4707 5 -99.2762 6 -96.3300 7 -99.2762 8 -96.3301 9 -79.0505 10 -76.1469 11 -79.0505 12 -76.1468 13 -79.1106 14 -75.9738 15 -79.1106 16 -75.9741 17 -78.7078 18 -76.3657 19 -78.7078 20 -76.3657 21 -78.8546 22 -76.3576 23 -78.8546 24 -76.3578 25 -78.1918 26 -76.8420 27 -78.1918 28 -76.8420 29 -78.1378 30 -76.6703 31 -78.1378 32 -76.6703 33 -77.4941 34 -77.4513 35 -77.4942 36 -77.4513 37 -79.9641 38 -81.7919 39 -79.9641 40 -81.7919 41 -79.9804 42 -80.9319 43 -79.9804 44 -80.9319 45 -81.6400 46 -79.5810 47 -81.6400 48 -79.5810 49 -42.1434 50 -39.8836 51 -42.1434 52 -39.8837 53 -41.8209 54 -40.1228 55 -41.8209 56 -40.1228 57 -41.7300 58 -39.8946 59 -41.7300 60 -39.8946 61 -41.9339 62 -40.0235 63 -41.9339 64 -40.0235 65 -41.5936 66 -40.3890 67 -41.5936 68 -40.3889 69 -40.3451 70 -41.3856 71 -40.3452 72 -41.3855 73 -42.8632 74 -45.3140 75 -42.8632 76 -45.3140 77 -42.7127 78 -45.4079 79 -42.7127 80 -45.4079 81 -42.7369 82 -44.8435 83 -42.7369 84 -44.8435 85 -43.9062 86 -43.8827 87 -43.9062 88 -43.8827 89 -45.3321 90 -42.9137 91 -45.3321 92 -42.9137 93 -45.3039 94 -42.7004 95 -45.3039 96 -42.7004 E-fermi : -2.2799 XC(G=0): -4.4335 alpha+bet : -3.1374 Fermi energy: -2.2799282798 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7335 2.00000 2 -27.7212 2.00000 3 -26.4177 2.00000 4 -26.3884 2.00000 5 -26.2137 2.00000 6 -26.1896 2.00000 7 -25.4996 2.00000 8 -25.4956 2.00000 9 -24.9426 2.00000 10 -24.9304 2.00000 11 -24.6905 2.00000 12 -24.6437 2.00000 13 -24.4605 2.00000 14 -24.4474 2.00000 15 -24.2001 2.00000 16 -24.1806 2.00000 17 -23.6266 2.00000 18 -23.5828 2.00000 19 -23.5169 2.00000 20 -23.4886 2.00000 21 -23.4333 2.00000 22 -23.3437 2.00000 23 -22.9131 2.00000 24 -22.8606 2.00000 25 -22.7883 2.00000 26 -22.7722 2.00000 27 -22.1899 2.00000 28 -22.1846 2.00000 29 -22.0371 2.00000 30 -22.0322 2.00000 31 -21.5435 2.00000 32 -21.4409 2.00000 33 -21.3466 2.00000 34 -21.2882 2.00000 35 -20.7372 2.00000 36 -20.7284 2.00000 37 -20.6977 2.00000 38 -20.6677 2.00000 39 -20.5624 2.00000 40 -20.4346 2.00000 41 -14.2444 2.00000 42 -14.2335 2.00000 43 -14.1095 2.00000 44 -14.1017 2.00000 45 -13.9964 2.00000 46 -13.7010 2.00000 47 -13.3380 2.00000 48 -13.3254 2.00000 49 -12.7613 2.00000 50 -12.7094 2.00000 51 -12.6612 2.00000 52 -12.4938 2.00000 53 -12.2915 2.00000 54 -12.0208 2.00000 55 -11.6445 2.00000 56 -11.4618 2.00000 57 -11.3279 2.00000 58 -11.2054 2.00000 59 -11.1311 2.00000 60 -11.0173 2.00000 61 -10.9318 2.00000 62 -10.8762 2.00000 63 -10.8549 2.00000 64 -10.7900 2.00000 65 -10.7275 2.00000 66 -10.7152 2.00000 67 -10.6509 2.00000 68 -10.4936 2.00000 69 -10.3460 2.00000 70 -10.1995 2.00000 71 -10.1797 2.00000 72 -10.0129 2.00000 73 -9.9786 2.00000 74 -9.9559 2.00000 75 -9.9207 2.00000 76 -9.8942 2.00000 77 -9.8293 2.00000 78 -9.6905 2.00000 79 -9.5813 2.00000 80 -9.5595 2.00000 81 -9.4834 2.00000 82 -9.2960 2.00000 83 -9.2520 2.00000 84 -9.1287 2.00000 85 -9.0393 2.00000 86 -8.8462 2.00000 87 -8.7729 2.00000 88 -8.7496 2.00000 89 -8.3558 2.00000 90 -8.3382 2.00000 91 -8.3036 2.00000 92 -8.1628 2.00000 93 -8.1189 2.00000 94 -8.1187 2.00000 95 -8.0065 2.00000 96 -7.8937 2.00000 97 -7.8825 2.00000 98 -7.7976 2.00000 99 -7.7089 2.00000 100 -7.6463 2.00000 101 -7.5709 2.00000 102 -7.5455 2.00000 103 -7.4815 2.00000 104 -7.3656 2.00000 105 -7.3419 2.00000 106 -7.3209 2.00000 107 -7.3047 2.00000 108 -7.2848 2.00000 109 -7.2238 2.00000 110 -7.1594 2.00000 111 -7.1549 2.00000 112 -7.0374 2.00000 113 -7.0021 2.00000 114 -6.9944 2.00000 115 -6.9515 2.00000 116 -6.8805 2.00000 117 -6.8243 2.00000 118 -6.7390 2.00000 119 -6.6859 2.00000 120 -6.6408 2.00000 121 -6.5550 2.00000 122 -6.4935 2.00000 123 -6.4860 2.00000 124 -6.4470 2.00000 125 -6.1874 2.00000 126 -6.0551 2.00000 127 -5.4310 2.00000 128 -5.4181 2.00000 129 -5.3379 2.00000 130 -5.3262 2.00000 131 -5.2318 2.00000 132 -5.2206 2.00000 133 -5.1954 2.00000 134 -5.1797 2.00000 135 -5.0949 2.00000 136 -5.0246 2.00000 137 -4.9348 2.00000 138 -4.7328 2.00000 139 -4.7056 2.00000 140 -4.6657 2.00000 141 -4.6586 2.00000 142 -4.4967 2.00000 143 -4.3738 2.00000 144 -4.2768 2.00000 145 -4.2409 2.00000 146 -4.2252 2.00000 147 -4.1901 2.00000 148 -4.1644 2.00000 149 -4.0893 2.00000 150 -4.0810 2.00000 151 -3.9601 2.00000 152 -3.9591 2.00000 153 -3.5264 2.00000 154 -3.5136 2.00000 155 -2.6520 2.00000 156 -2.6458 2.00000 157 -2.5854 2.00000 158 -2.4742 2.00000 159 -2.4130 1.99983 160 -2.3138 1.66229 161 -2.2905 1.23423 162 -1.3906 0.00000 163 -1.1520 0.00000 164 -0.2712 0.00000 165 0.0960 0.00000 166 0.6832 0.00000 167 0.8706 0.00000 168 0.9700 0.00000 169 1.2719 0.00000 170 1.3960 0.00000 171 1.4624 0.00000 172 2.0135 0.00000 173 2.0245 0.00000 174 2.3140 0.00000 175 2.3752 0.00000 176 2.5769 0.00000 177 2.6086 0.00000 178 2.7015 0.00000 179 3.0565 0.00000 180 3.0769 0.00000 181 3.2311 0.00000 182 3.2318 0.00000 183 3.3553 0.00000 184 3.4987 0.00000 185 3.5777 0.00000 186 3.6457 0.00000 187 3.6987 0.00000 188 3.7412 0.00000 189 3.8746 0.00000 190 3.8925 0.00000 191 4.0232 0.00000 192 4.0254 0.00000 193 4.0850 0.00000 194 4.1799 0.00000 195 4.2769 0.00000 196 4.3047 0.00000 197 4.3567 0.00000 198 4.3969 0.00000 199 4.4018 0.00000 200 4.4697 0.00000 201 4.5950 0.00000 202 4.6154 0.00000 203 4.7487 0.00000 204 4.9268 0.00000 205 4.9581 0.00000 206 5.0029 0.00000 207 5.0147 0.00000 208 5.0325 0.00000 209 5.1031 0.00000 210 5.2111 0.00000 211 5.2269 0.00000 212 5.2965 0.00000 213 5.4314 0.00000 214 5.4953 0.00000 215 5.5466 0.00000 216 5.5988 0.00000 217 5.6447 0.00000 218 5.6938 0.00000 219 5.7216 0.00000 220 5.7521 0.00000 221 5.7943 0.00000 222 5.8205 0.00000 223 5.9125 0.00000 224 5.9838 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7284 2.00000 2 -27.7223 2.00000 3 -26.4096 2.00000 4 -26.3949 2.00000 5 -26.2080 2.00000 6 -26.1959 2.00000 7 -25.4998 2.00000 8 -25.4978 2.00000 9 -24.9394 2.00000 10 -24.9332 2.00000 11 -24.6510 2.00000 12 -24.6262 2.00000 13 -24.5088 2.00000 14 -24.4986 2.00000 15 -24.2155 2.00000 16 -24.2140 2.00000 17 -23.6208 2.00000 18 -23.6059 2.00000 19 -23.4761 2.00000 20 -23.4390 2.00000 21 -23.3947 2.00000 22 -23.3383 2.00000 23 -22.9309 2.00000 24 -22.9067 2.00000 25 -22.7584 2.00000 26 -22.7472 2.00000 27 -22.1878 2.00000 28 -22.1848 2.00000 29 -22.0402 2.00000 30 -22.0376 2.00000 31 -21.5066 2.00000 32 -21.4491 2.00000 33 -21.3438 2.00000 34 -21.3214 2.00000 35 -20.7390 2.00000 36 -20.7375 2.00000 37 -20.6979 2.00000 38 -20.6825 2.00000 39 -20.5118 2.00000 40 -20.4518 2.00000 41 -14.2283 2.00000 42 -14.2208 2.00000 43 -14.1219 2.00000 44 -14.1047 2.00000 45 -14.0288 2.00000 46 -13.9272 2.00000 47 -13.3423 2.00000 48 -13.3345 2.00000 49 -12.8254 2.00000 50 -12.7481 2.00000 51 -12.6035 2.00000 52 -12.4590 2.00000 53 -12.2124 2.00000 54 -11.8903 2.00000 55 -11.5516 2.00000 56 -11.4360 2.00000 57 -11.3769 2.00000 58 -11.3462 2.00000 59 -11.0452 2.00000 60 -11.0356 2.00000 61 -10.9424 2.00000 62 -10.8554 2.00000 63 -10.8211 2.00000 64 -10.7357 2.00000 65 -10.6888 2.00000 66 -10.6596 2.00000 67 -10.5235 2.00000 68 -10.4879 2.00000 69 -10.3354 2.00000 70 -10.2564 2.00000 71 -10.2043 2.00000 72 -10.1691 2.00000 73 -9.9451 2.00000 74 -9.9246 2.00000 75 -9.8848 2.00000 76 -9.8314 2.00000 77 -9.7830 2.00000 78 -9.7354 2.00000 79 -9.6612 2.00000 80 -9.5880 2.00000 81 -9.4072 2.00000 82 -9.2643 2.00000 83 -9.1597 2.00000 84 -9.0836 2.00000 85 -9.0552 2.00000 86 -8.9450 2.00000 87 -8.7902 2.00000 88 -8.7768 2.00000 89 -8.3800 2.00000 90 -8.3451 2.00000 91 -8.2542 2.00000 92 -8.1853 2.00000 93 -8.1162 2.00000 94 -8.1144 2.00000 95 -7.9594 2.00000 96 -7.9067 2.00000 97 -7.8802 2.00000 98 -7.7853 2.00000 99 -7.7415 2.00000 100 -7.7404 2.00000 101 -7.6774 2.00000 102 -7.6347 2.00000 103 -7.4339 2.00000 104 -7.4024 2.00000 105 -7.3579 2.00000 106 -7.3422 2.00000 107 -7.2678 2.00000 108 -7.2430 2.00000 109 -7.1927 2.00000 110 -7.1688 2.00000 111 -7.1635 2.00000 112 -7.1327 2.00000 113 -6.9695 2.00000 114 -6.9334 2.00000 115 -6.8719 2.00000 116 -6.8617 2.00000 117 -6.8227 2.00000 118 -6.7719 2.00000 119 -6.6377 2.00000 120 -6.6329 2.00000 121 -6.5620 2.00000 122 -6.5253 2.00000 123 -6.4911 2.00000 124 -6.4879 2.00000 125 -6.1658 2.00000 126 -6.0802 2.00000 127 -5.5303 2.00000 128 -5.5277 2.00000 129 -5.3898 2.00000 130 -5.3294 2.00000 131 -5.2277 2.00000 132 -5.2218 2.00000 133 -5.2056 2.00000 134 -5.1855 2.00000 135 -5.0623 2.00000 136 -4.9996 2.00000 137 -4.8296 2.00000 138 -4.7892 2.00000 139 -4.7328 2.00000 140 -4.7055 2.00000 141 -4.6264 2.00000 142 -4.5636 2.00000 143 -4.3877 2.00000 144 -4.3319 2.00000 145 -4.2606 2.00000 146 -4.2471 2.00000 147 -4.1760 2.00000 148 -4.1720 2.00000 149 -4.0756 2.00000 150 -4.0684 2.00000 151 -3.9032 2.00000 152 -3.8976 2.00000 153 -3.5356 2.00000 154 -3.5242 2.00000 155 -2.6303 2.00000 156 -2.5987 2.00000 157 -2.4512 2.00000 158 -2.4215 1.99994 159 -2.3177 1.71451 160 -2.3061 1.54039 161 -2.2771 0.93720 162 -1.4254 0.00000 163 -0.9987 0.00000 164 -0.4662 0.00000 165 -0.2955 0.00000 166 0.1940 0.00000 167 0.5380 0.00000 168 1.1593 0.00000 169 1.5185 0.00000 170 1.6811 0.00000 171 1.9408 0.00000 172 1.9573 0.00000 173 2.5024 0.00000 174 2.5082 0.00000 175 2.5514 0.00000 176 2.6252 0.00000 177 2.8060 0.00000 178 2.8788 0.00000 179 2.9381 0.00000 180 3.0033 0.00000 181 3.1483 0.00000 182 3.1718 0.00000 183 3.4660 0.00000 184 3.5001 0.00000 185 3.5873 0.00000 186 3.6373 0.00000 187 3.6641 0.00000 188 3.7791 0.00000 189 3.8365 0.00000 190 3.8638 0.00000 191 3.9387 0.00000 192 4.0569 0.00000 193 4.1004 0.00000 194 4.1492 0.00000 195 4.1934 0.00000 196 4.2404 0.00000 197 4.3469 0.00000 198 4.4178 0.00000 199 4.4199 0.00000 200 4.5260 0.00000 201 4.5570 0.00000 202 4.5848 0.00000 203 4.6598 0.00000 204 4.7234 0.00000 205 4.7511 0.00000 206 4.7977 0.00000 207 4.9034 0.00000 208 5.0376 0.00000 209 5.1570 0.00000 210 5.2041 0.00000 211 5.2897 0.00000 212 5.2973 0.00000 213 5.3356 0.00000 214 5.3962 0.00000 215 5.5287 0.00000 216 5.5924 0.00000 217 5.6186 0.00000 218 5.6504 0.00000 219 5.7235 0.00000 220 5.7763 0.00000 221 5.7892 0.00000 222 5.8768 0.00000 223 5.8892 0.00000 224 6.0105 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7274 2.00000 2 -27.7274 2.00000 3 -26.4039 2.00000 4 -26.4039 2.00000 5 -26.2009 2.00000 6 -26.2009 2.00000 7 -25.4977 2.00000 8 -25.4977 2.00000 9 -24.9365 2.00000 10 -24.9365 2.00000 11 -24.6660 2.00000 12 -24.6660 2.00000 13 -24.4547 2.00000 14 -24.4547 2.00000 15 -24.1910 2.00000 16 -24.1910 2.00000 17 -23.6092 2.00000 18 -23.6092 2.00000 19 -23.5141 2.00000 20 -23.5141 2.00000 21 -23.3702 2.00000 22 -23.3702 2.00000 23 -22.8887 2.00000 24 -22.8886 2.00000 25 -22.7806 2.00000 26 -22.7806 2.00000 27 -22.1873 2.00000 28 -22.1872 2.00000 29 -22.0348 2.00000 30 -22.0348 2.00000 31 -21.4923 2.00000 32 -21.4923 2.00000 33 -21.3204 2.00000 34 -21.3204 2.00000 35 -20.7332 2.00000 36 -20.7332 2.00000 37 -20.6853 2.00000 38 -20.6853 2.00000 39 -20.4920 2.00000 40 -20.4920 2.00000 41 -14.2384 2.00000 42 -14.2384 2.00000 43 -14.1041 2.00000 44 -14.1041 2.00000 45 -13.8676 2.00000 46 -13.8676 2.00000 47 -13.3314 2.00000 48 -13.3314 2.00000 49 -12.7538 2.00000 50 -12.7537 2.00000 51 -12.5288 2.00000 52 -12.5288 2.00000 53 -12.1864 2.00000 54 -12.1864 2.00000 55 -11.5045 2.00000 56 -11.5045 2.00000 57 -11.2533 2.00000 58 -11.2533 2.00000 59 -11.1469 2.00000 60 -11.1469 2.00000 61 -10.9108 2.00000 62 -10.9108 2.00000 63 -10.8042 2.00000 64 -10.8042 2.00000 65 -10.7664 2.00000 66 -10.7663 2.00000 67 -10.4714 2.00000 68 -10.4714 2.00000 69 -10.3498 2.00000 70 -10.3498 2.00000 71 -10.1244 2.00000 72 -10.1244 2.00000 73 -9.9865 2.00000 74 -9.9865 2.00000 75 -9.8803 2.00000 76 -9.8803 2.00000 77 -9.6922 2.00000 78 -9.6922 2.00000 79 -9.5173 2.00000 80 -9.5173 2.00000 81 -9.3993 2.00000 82 -9.3993 2.00000 83 -9.1820 2.00000 84 -9.1819 2.00000 85 -9.0740 2.00000 86 -9.0739 2.00000 87 -8.7741 2.00000 88 -8.7741 2.00000 89 -8.3419 2.00000 90 -8.3419 2.00000 91 -8.1900 2.00000 92 -8.1900 2.00000 93 -8.0006 2.00000 94 -8.0006 2.00000 95 -7.9327 2.00000 96 -7.9327 2.00000 97 -7.7894 2.00000 98 -7.7894 2.00000 99 -7.7147 2.00000 100 -7.7147 2.00000 101 -7.6364 2.00000 102 -7.6364 2.00000 103 -7.4513 2.00000 104 -7.4513 2.00000 105 -7.3850 2.00000 106 -7.3850 2.00000 107 -7.2377 2.00000 108 -7.2377 2.00000 109 -7.2204 2.00000 110 -7.2204 2.00000 111 -7.1478 2.00000 112 -7.1478 2.00000 113 -7.0019 2.00000 114 -7.0019 2.00000 115 -6.8855 2.00000 116 -6.8855 2.00000 117 -6.7746 2.00000 118 -6.7746 2.00000 119 -6.6671 2.00000 120 -6.6671 2.00000 121 -6.5219 2.00000 122 -6.5219 2.00000 123 -6.4234 2.00000 124 -6.4234 2.00000 125 -6.1316 2.00000 126 -6.1316 2.00000 127 -5.4202 2.00000 128 -5.4202 2.00000 129 -5.3132 2.00000 130 -5.3132 2.00000 131 -5.2604 2.00000 132 -5.2604 2.00000 133 -5.1963 2.00000 134 -5.1963 2.00000 135 -5.0840 2.00000 136 -5.0840 2.00000 137 -4.7841 2.00000 138 -4.7841 2.00000 139 -4.6548 2.00000 140 -4.6548 2.00000 141 -4.5901 2.00000 142 -4.5901 2.00000 143 -4.3415 2.00000 144 -4.3415 2.00000 145 -4.2565 2.00000 146 -4.2565 2.00000 147 -4.1804 2.00000 148 -4.1804 2.00000 149 -4.0845 2.00000 150 -4.0845 2.00000 151 -3.9488 2.00000 152 -3.9488 2.00000 153 -3.5189 2.00000 154 -3.5189 2.00000 155 -2.6117 2.00000 156 -2.6117 2.00000 157 -2.4417 2.00000 158 -2.4417 2.00000 159 -2.3072 1.56007 160 -2.3072 1.55978 161 -2.2606 0.58516 162 -2.2606 0.58515 163 -0.2810 0.00000 164 -0.2810 0.00000 165 0.2982 0.00000 166 0.2982 0.00000 167 0.8153 0.00000 168 0.8153 0.00000 169 1.2128 0.00000 170 1.2128 0.00000 171 1.5929 0.00000 172 1.5929 0.00000 173 2.3408 0.00000 174 2.3408 0.00000 175 2.4077 0.00000 176 2.4078 0.00000 177 2.9472 0.00000 178 2.9473 0.00000 179 3.1014 0.00000 180 3.1014 0.00000 181 3.2765 0.00000 182 3.2765 0.00000 183 3.3629 0.00000 184 3.3629 0.00000 185 3.5586 0.00000 186 3.5587 0.00000 187 3.7218 0.00000 188 3.7218 0.00000 189 3.8272 0.00000 190 3.8272 0.00000 191 3.9751 0.00000 192 3.9752 0.00000 193 4.1768 0.00000 194 4.1768 0.00000 195 4.3242 0.00000 196 4.3242 0.00000 197 4.3643 0.00000 198 4.3644 0.00000 199 4.5131 0.00000 200 4.5132 0.00000 201 4.5912 0.00000 202 4.5914 0.00000 203 4.8121 0.00000 204 4.8121 0.00000 205 4.8605 0.00000 206 4.8605 0.00000 207 5.0756 0.00000 208 5.0757 0.00000 209 5.1708 0.00000 210 5.1708 0.00000 211 5.2306 0.00000 212 5.2307 0.00000 213 5.3679 0.00000 214 5.3680 0.00000 215 5.4674 0.00000 216 5.4675 0.00000 217 5.5203 0.00000 218 5.5204 0.00000 219 5.7173 0.00000 220 5.7174 0.00000 221 5.8300 0.00000 222 5.8301 0.00000 223 5.9338 0.00000 224 5.9339 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7272 2.00000 2 -27.7235 2.00000 3 -26.4116 2.00000 4 -26.3920 2.00000 5 -26.2148 2.00000 6 -26.1900 2.00000 7 -25.4998 2.00000 8 -25.4980 2.00000 9 -24.9365 2.00000 10 -24.9361 2.00000 11 -24.6412 2.00000 12 -24.6381 2.00000 13 -24.5319 2.00000 14 -24.4669 2.00000 15 -24.2313 2.00000 16 -24.2037 2.00000 17 -23.6155 2.00000 18 -23.6121 2.00000 19 -23.4817 2.00000 20 -23.4488 2.00000 21 -23.3690 2.00000 22 -23.3484 2.00000 23 -22.9219 2.00000 24 -22.9149 2.00000 25 -22.7592 2.00000 26 -22.7473 2.00000 27 -22.1877 2.00000 28 -22.1846 2.00000 29 -22.0421 2.00000 30 -22.0371 2.00000 31 -21.4927 2.00000 32 -21.4586 2.00000 33 -21.3593 2.00000 34 -21.3075 2.00000 35 -20.7369 2.00000 36 -20.7357 2.00000 37 -20.6983 2.00000 38 -20.6958 2.00000 39 -20.4874 2.00000 40 -20.4679 2.00000 41 -14.2357 2.00000 42 -14.2240 2.00000 43 -14.1264 2.00000 44 -14.0905 2.00000 45 -14.0552 2.00000 46 -13.8901 2.00000 47 -13.3561 2.00000 48 -13.3257 2.00000 49 -12.8197 2.00000 50 -12.7490 2.00000 51 -12.5742 2.00000 52 -12.5516 2.00000 53 -12.1777 2.00000 54 -11.8341 2.00000 55 -11.4742 2.00000 56 -11.4621 2.00000 57 -11.3342 2.00000 58 -11.2812 2.00000 59 -11.2612 2.00000 60 -11.1233 2.00000 61 -10.9410 2.00000 62 -10.9106 2.00000 63 -10.8239 2.00000 64 -10.7702 2.00000 65 -10.6673 2.00000 66 -10.5716 2.00000 67 -10.4524 2.00000 68 -10.4176 2.00000 69 -10.3671 2.00000 70 -10.2797 2.00000 71 -10.2085 2.00000 72 -10.1425 2.00000 73 -9.9362 2.00000 74 -9.9342 2.00000 75 -9.8654 2.00000 76 -9.8603 2.00000 77 -9.8248 2.00000 78 -9.7228 2.00000 79 -9.6318 2.00000 80 -9.4145 2.00000 81 -9.3281 2.00000 82 -9.3089 2.00000 83 -9.2396 2.00000 84 -9.1430 2.00000 85 -9.1302 2.00000 86 -9.0869 2.00000 87 -8.8710 2.00000 88 -8.6868 2.00000 89 -8.3908 2.00000 90 -8.3279 2.00000 91 -8.2732 2.00000 92 -8.1136 2.00000 93 -8.0050 2.00000 94 -7.9812 2.00000 95 -7.9575 2.00000 96 -7.9367 2.00000 97 -7.8236 2.00000 98 -7.8114 2.00000 99 -7.7677 2.00000 100 -7.7471 2.00000 101 -7.6320 2.00000 102 -7.6113 2.00000 103 -7.5408 2.00000 104 -7.4820 2.00000 105 -7.3630 2.00000 106 -7.3607 2.00000 107 -7.2741 2.00000 108 -7.2589 2.00000 109 -7.2283 2.00000 110 -7.1832 2.00000 111 -7.1436 2.00000 112 -7.0797 2.00000 113 -6.9577 2.00000 114 -6.9540 2.00000 115 -6.9090 2.00000 116 -6.8834 2.00000 117 -6.8119 2.00000 118 -6.7557 2.00000 119 -6.6831 2.00000 120 -6.6566 2.00000 121 -6.5697 2.00000 122 -6.5163 2.00000 123 -6.4339 2.00000 124 -6.3939 2.00000 125 -6.1709 2.00000 126 -6.1499 2.00000 127 -5.5409 2.00000 128 -5.5110 2.00000 129 -5.3362 2.00000 130 -5.3265 2.00000 131 -5.2904 2.00000 132 -5.2189 2.00000 133 -5.2038 2.00000 134 -5.1847 2.00000 135 -5.0299 2.00000 136 -4.9949 2.00000 137 -4.8555 2.00000 138 -4.8026 2.00000 139 -4.7004 2.00000 140 -4.6573 2.00000 141 -4.6203 2.00000 142 -4.5686 2.00000 143 -4.4675 2.00000 144 -4.3237 2.00000 145 -4.2599 2.00000 146 -4.2534 2.00000 147 -4.1766 2.00000 148 -4.1758 2.00000 149 -4.0786 2.00000 150 -4.0477 2.00000 151 -3.9137 2.00000 152 -3.8909 2.00000 153 -3.5288 2.00000 154 -3.5239 2.00000 155 -2.6356 2.00000 156 -2.6028 2.00000 157 -2.4525 2.00000 158 -2.4132 1.99984 159 -2.3105 1.61207 160 -2.3099 1.60281 161 -1.9448 0.00000 162 -1.9132 0.00000 163 -0.9465 0.00000 164 -0.7798 0.00000 165 0.1644 0.00000 166 0.2736 0.00000 167 0.9458 0.00000 168 1.0971 0.00000 169 1.6416 0.00000 170 1.6502 0.00000 171 1.8394 0.00000 172 1.9271 0.00000 173 2.0202 0.00000 174 2.1407 0.00000 175 2.4686 0.00000 176 2.5269 0.00000 177 2.6742 0.00000 178 2.8209 0.00000 179 2.8733 0.00000 180 2.9682 0.00000 181 3.3169 0.00000 182 3.3178 0.00000 183 3.4483 0.00000 184 3.4640 0.00000 185 3.6661 0.00000 186 3.7346 0.00000 187 3.7550 0.00000 188 3.7903 0.00000 189 3.8690 0.00000 190 3.8887 0.00000 191 3.9719 0.00000 192 4.0084 0.00000 193 4.0887 0.00000 194 4.1071 0.00000 195 4.2667 0.00000 196 4.3734 0.00000 197 4.4625 0.00000 198 4.4711 0.00000 199 4.5364 0.00000 200 4.5832 0.00000 201 4.6048 0.00000 202 4.6928 0.00000 203 4.7267 0.00000 204 4.7422 0.00000 205 4.8635 0.00000 206 4.9120 0.00000 207 4.9626 0.00000 208 5.0684 0.00000 209 5.1552 0.00000 210 5.2032 0.00000 211 5.2309 0.00000 212 5.2532 0.00000 213 5.3677 0.00000 214 5.4155 0.00000 215 5.4592 0.00000 216 5.5036 0.00000 217 5.5571 0.00000 218 5.6514 0.00000 219 5.6555 0.00000 220 5.7241 0.00000 221 5.8076 0.00000 222 5.8131 0.00000 223 5.8753 0.00000 224 5.9163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.002 -0.000 0.000 0.006 -0.001 9.673 30.913 0.001 0.010 -0.001 0.002 0.021 -0.002 0.000 0.001 6.930 0.001 -0.000 10.357 0.001 -0.001 0.002 0.010 0.001 6.929 0.000 0.001 10.357 0.000 -0.000 -0.001 -0.000 0.000 6.929 -0.001 0.000 10.356 0.000 0.002 10.357 0.001 -0.001 14.566 0.002 -0.002 0.006 0.021 0.001 10.357 0.000 0.002 14.565 0.001 -0.001 -0.002 -0.001 0.000 10.356 -0.002 0.001 14.564 -0.001 -0.002 -0.000 0.000 0.001 -0.000 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.007 -0.000 -0.000 0.008 -0.000 0.000 0.000 0.000 -0.001 0.008 0.000 -0.001 0.009 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.890 -0.043 -0.006 -0.032 0.005 0.000 0.004 -0.001 0.008 0.007 -0.003 0.003 0.012 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.006 -0.000 0.098 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.000 -0.001 -0.004 -0.032 0.001 0.002 0.103 0.002 -0.000 -0.011 -0.000 -0.001 -0.001 0.000 0.010 -0.010 0.005 -0.001 0.004 0.002 0.112 -0.001 -0.000 -0.012 -0.004 -0.001 0.007 -0.018 0.002 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.001 -0.001 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.001 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 -0.000 0.000 0.007 0.000 0.000 -0.001 0.003 0.003 0.018 -0.010 0.010 0.003 -0.000 -0.001 0.010 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.010 0.044 -0.000 0.012 -0.001 -0.004 -0.010 0.002 0.000 0.001 -0.000 0.012 0.013 0.010 -0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289838 Edisp (eV): -4.96712 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77970.68649 77913.86984-84297.83352 -251.76910 1023.22154 415.90043 Hartree 82839.91418 83081.95614-77030.85762 -150.74245 492.02665 221.54336 E(xc) -1468.42582 -1470.71211 -1471.19289 -0.69499 2.99893 0.89207 Local ************************157045.05922 383.20684 -1378.29986 -582.31576 n-local -844.49406 -844.79482 -848.83494 0.81257 5.18986 0.65565 augment 206.69725 214.78320 215.08120 1.20006 -9.10656 -3.66777 Kinetic 6056.69980 6169.69580 6177.88044 18.29722 -135.11783 -51.15509 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69717 -6.96651 -5.98849 0.01588 0.30083 0.01637 ------------------------------------------------------------------------------------- Total 2.48201 0.34596 -3.94796 0.32604 1.21355 1.86926 in kB 2.14247 0.29864 -3.40789 0.28144 1.04754 1.61355 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.933E+00 -.452E+01 0.146E+03 0.106E+01 0.438E+01 -.147E+03 -.191E+00 0.184E+00 0.108E+01 -.262E-03 -.768E-03 -.289E-01 -.933E+00 -.452E+01 0.146E+03 0.106E+01 0.438E+01 -.147E+03 -.191E+00 0.184E+00 0.108E+01 -.227E-03 -.808E-03 -.289E-01 -.104E+01 -.652E+00 -.281E+03 0.709E+00 0.100E+01 0.279E+03 0.311E+00 -.217E+00 0.204E+01 -.408E-03 0.765E-04 -.252E-01 -.104E+01 -.652E+00 -.281E+03 0.709E+00 0.100E+01 0.279E+03 0.311E+00 -.217E+00 0.204E+01 -.408E-03 0.816E-04 -.252E-01 0.235E+01 -.117E+02 -.266E+03 -.332E+01 0.121E+02 0.263E+03 0.792E+00 -.550E+00 0.408E+01 0.962E-03 -.203E-04 -.984E-01 0.102E+02 0.952E+01 0.993E+03 -.109E+02 -.103E+02 -.998E+03 0.415E+00 0.922E+00 0.483E+01 0.279E-02 0.457E-02 -.523E-01 0.235E+01 -.117E+02 -.266E+03 -.332E+01 0.121E+02 0.263E+03 0.792E+00 -.550E+00 0.408E+01 0.977E-03 0.307E-04 -.983E-01 0.102E+02 0.952E+01 0.993E+03 -.109E+02 -.103E+02 -.998E+03 0.415E+00 0.922E+00 0.483E+01 0.219E-02 0.454E-02 -.504E-01 -.144E+03 0.130E+03 -.372E+03 0.172E+03 -.156E+03 0.380E+03 -.282E+02 0.257E+02 -.749E+01 0.595E-03 0.318E-04 -.981E-01 0.219E+03 -.169E+03 0.111E+04 -.251E+03 0.200E+03 -.112E+04 0.326E+02 -.310E+02 0.140E+02 0.226E-01 -.231E-01 -.116E-01 -.144E+03 0.130E+03 -.372E+03 0.172E+03 -.156E+03 0.380E+03 -.282E+02 0.257E+02 -.749E+01 0.590E-03 0.286E-04 -.981E-01 0.219E+03 -.169E+03 0.111E+04 -.251E+03 0.200E+03 -.112E+04 0.326E+02 -.310E+02 0.140E+02 0.231E-01 -.236E-01 -.118E-01 0.538E+01 -.142E+03 -.662E+03 -.579E+01 0.167E+03 0.690E+03 0.380E+00 -.253E+02 -.276E+02 0.321E-03 0.254E-03 -.965E-01 -.693E+01 0.216E+03 0.127E+04 0.885E+01 -.253E+03 -.131E+04 -.198E+01 0.363E+02 0.385E+02 0.177E-03 0.278E-01 0.344E-01 0.538E+01 -.142E+03 -.662E+03 -.579E+01 0.167E+03 0.690E+03 0.380E+00 -.253E+02 -.276E+02 0.333E-03 0.287E-03 -.965E-01 -.693E+01 0.216E+03 0.127E+04 0.885E+01 -.253E+03 -.131E+04 -.198E+01 0.363E+02 0.385E+02 0.564E-04 0.269E-01 0.343E-01 -.582E+02 -.112E+03 0.245E+03 0.686E+02 0.131E+03 -.289E+03 -.103E+02 -.190E+02 0.429E+02 -.972E-04 -.165E-03 -.956E-01 0.711E+02 0.117E+03 0.543E+03 -.793E+02 -.133E+03 -.510E+03 0.809E+01 0.157E+02 -.322E+02 0.775E-02 0.153E-01 -.924E-01 -.582E+02 -.112E+03 0.245E+03 0.686E+02 0.131E+03 -.289E+03 -.103E+02 -.190E+02 0.429E+02 -.731E-04 -.385E-04 -.957E-01 0.711E+02 0.117E+03 0.543E+03 -.793E+02 -.133E+03 -.510E+03 0.809E+01 0.157E+02 -.322E+02 0.710E-02 0.143E-01 -.908E-01 0.202E+03 0.107E+03 -.248E+03 -.240E+03 -.129E+03 0.247E+03 0.376E+02 0.221E+02 0.118E+01 0.108E-02 -.401E-03 -.978E-01 -.273E+03 -.997E+02 0.100E+04 0.313E+03 0.118E+03 -.101E+04 -.396E+02 -.180E+02 0.230E+01 -.286E-01 -.151E-01 -.326E-01 0.202E+03 0.107E+03 -.248E+03 -.240E+03 -.129E+03 0.247E+03 0.376E+02 0.221E+02 0.118E+01 0.110E-02 -.381E-03 -.978E-01 -.273E+03 -.997E+02 0.100E+04 0.313E+03 0.118E+03 -.101E+04 -.396E+02 -.180E+02 0.230E+01 -.284E-01 -.149E-01 -.321E-01 -.118E+02 -.272E+02 0.216E+03 -.699E+01 0.283E+02 -.248E+03 0.190E+02 -.122E+01 0.318E+02 -.622E-03 0.100E-02 -.933E-01 0.281E+02 0.440E+02 0.607E+03 -.194E+02 -.520E+02 -.577E+03 -.870E+01 0.778E+01 -.297E+02 0.341E-02 -.155E-02 -.785E-01 -.118E+02 -.272E+02 0.216E+03 -.699E+01 0.283E+02 -.248E+03 0.190E+02 -.122E+01 0.318E+02 -.598E-03 0.109E-02 -.934E-01 0.281E+02 0.440E+02 0.607E+03 -.194E+02 -.520E+02 -.577E+03 -.870E+01 0.778E+01 -.297E+02 0.369E-02 -.202E-02 -.787E-01 -.342E+02 0.380E+02 0.191E+02 0.715E+02 -.545E+02 -.185E+02 -.375E+02 0.165E+02 -.611E+00 0.123E-02 -.190E-04 -.970E-01 0.410E+02 -.610E+02 0.762E+03 -.669E+02 0.695E+02 -.747E+03 0.260E+02 -.835E+01 -.145E+02 0.200E-02 -.119E-01 -.636E-01 -.342E+02 0.380E+02 0.191E+02 0.715E+02 -.545E+02 -.185E+02 -.375E+02 0.165E+02 -.611E+00 0.128E-02 -.143E-03 -.970E-01 0.410E+02 -.610E+02 0.762E+03 -.669E+02 0.695E+02 -.747E+03 0.260E+02 -.835E+01 -.145E+02 0.187E-02 -.109E-01 -.633E-01 0.595E+02 -.625E+01 0.241E+03 -.906E+02 0.268E+02 -.235E+03 0.311E+02 -.205E+02 -.600E+01 -.843E-03 -.104E-02 -.957E-01 -.512E+02 0.105E+02 0.507E+03 0.420E+02 -.404E+02 -.492E+03 0.943E+01 0.299E+02 -.147E+02 -.676E-02 0.866E-03 -.872E-01 0.595E+02 -.625E+01 0.241E+03 -.906E+02 0.268E+02 -.235E+03 0.311E+02 -.205E+02 -.600E+01 -.785E-03 -.974E-03 -.961E-01 -.512E+02 0.105E+02 0.507E+03 0.420E+02 -.404E+02 -.492E+03 0.943E+01 0.299E+02 -.147E+02 -.650E-02 0.541E-03 -.866E-01 0.907E+01 0.157E+02 -.778E+03 -.189E+02 -.199E+02 0.806E+03 0.993E+01 0.444E+01 -.276E+02 -.117E-02 0.154E-02 -.888E-01 -.330E+02 0.524E+01 -.975E+03 0.210E+02 -.827E+00 0.938E+03 0.120E+02 -.445E+01 0.375E+02 -.114E-01 0.283E-02 -.718E-01 0.907E+01 0.157E+02 -.778E+03 -.189E+02 -.199E+02 0.806E+03 0.993E+01 0.444E+01 -.276E+02 -.118E-02 0.156E-02 -.888E-01 -.330E+02 0.524E+01 -.975E+03 0.210E+02 -.827E+00 0.938E+03 0.120E+02 -.445E+01 0.375E+02 -.114E-01 0.284E-02 -.718E-01 -.125E+02 0.580E+01 -.774E+03 0.319E+02 -.272E+02 0.783E+03 -.194E+02 0.213E+02 -.930E+01 0.144E-02 -.186E-02 -.889E-01 -.642E+01 0.544E+01 -.104E+04 0.425E+02 0.161E+01 0.105E+04 -.360E+02 -.706E+01 -.752E+01 0.873E-02 -.241E-02 -.600E-01 -.125E+02 0.580E+01 -.774E+03 0.319E+02 -.272E+02 0.783E+03 -.194E+02 0.213E+02 -.930E+01 0.145E-02 -.188E-02 -.889E-01 -.642E+01 0.544E+01 -.104E+04 0.425E+02 0.161E+01 0.105E+04 -.360E+02 -.706E+01 -.752E+01 0.872E-02 -.241E-02 -.600E-01 0.794E+00 -.288E+02 -.106E+04 -.262E+00 0.318E+02 0.102E+04 -.481E+00 -.306E+01 0.403E+02 0.418E-02 -.445E-02 -.346E-01 -.958E+01 0.113E+02 -.529E+03 0.117E+02 -.143E+02 0.559E+03 -.213E+01 0.306E+01 -.303E+02 -.125E-02 0.152E-03 -.951E-01 0.794E+00 -.288E+02 -.106E+04 -.262E+00 0.318E+02 0.102E+04 -.481E+00 -.306E+01 0.403E+02 0.418E-02 -.445E-02 -.346E-01 -.958E+01 0.113E+02 -.529E+03 0.117E+02 -.143E+02 0.559E+03 -.213E+01 0.306E+01 -.303E+02 -.124E-02 0.135E-03 -.952E-01 -.105E+01 -.375E+02 -.472E+02 -.298E+00 0.424E+02 0.539E+02 0.137E+01 -.489E+01 -.657E+01 -.290E-04 -.503E-05 -.163E-01 0.508E+01 0.281E+02 0.183E+03 -.340E+01 -.319E+02 -.188E+03 -.166E+01 0.389E+01 0.584E+01 0.298E-02 -.187E-02 -.115E-01 -.105E+01 -.375E+02 -.472E+02 -.298E+00 0.424E+02 0.539E+02 0.137E+01 -.489E+01 -.657E+01 -.282E-04 0.376E-05 -.163E-01 0.508E+01 0.281E+02 0.183E+03 -.340E+01 -.319E+02 -.188E+03 -.166E+01 0.389E+01 0.584E+01 0.311E-02 -.199E-02 -.116E-01 -.561E+02 0.228E+02 0.248E+02 0.626E+02 -.269E+02 -.240E+02 -.667E+01 0.433E+01 -.765E+00 -.922E-04 0.737E-04 -.158E-01 0.403E+02 -.189E+02 0.128E+03 -.458E+02 0.239E+02 -.130E+03 0.533E+01 -.489E+01 0.186E+01 0.229E-03 0.123E-02 -.127E-01 -.561E+02 0.228E+02 0.248E+02 0.626E+02 -.269E+02 -.240E+02 -.667E+01 0.433E+01 -.765E+00 -.816E-04 0.922E-04 -.158E-01 0.403E+02 -.189E+02 0.128E+03 -.458E+02 0.239E+02 -.130E+03 0.533E+01 -.489E+01 0.186E+01 0.200E-03 0.116E-02 -.127E-01 0.489E+02 0.292E+02 0.375E+02 -.555E+02 -.330E+02 -.394E+02 0.664E+01 0.388E+01 0.205E+01 0.168E-03 -.429E-04 -.160E-01 -.355E+02 -.283E+02 0.129E+03 0.417E+02 0.324E+02 -.130E+03 -.622E+01 -.397E+01 0.280E+00 0.114E-02 0.284E-03 -.109E-01 0.489E+02 0.292E+02 0.375E+02 -.555E+02 -.330E+02 -.394E+02 0.664E+01 0.388E+01 0.205E+01 0.177E-03 -.621E-04 -.160E-01 -.355E+02 -.283E+02 0.129E+03 0.417E+02 0.324E+02 -.130E+03 -.622E+01 -.397E+01 0.280E+00 0.118E-02 0.406E-03 -.110E-01 0.240E+02 -.484E+02 -.276E+02 -.260E+02 0.554E+02 0.305E+02 0.203E+01 -.718E+01 -.291E+01 0.212E-03 -.234E-03 -.164E-01 -.132E+02 0.255E+02 0.194E+03 0.140E+02 -.313E+02 -.198E+03 -.928E+00 0.578E+01 0.499E+01 -.778E-03 -.536E-02 -.782E-02 0.240E+02 -.484E+02 -.276E+02 -.260E+02 0.554E+02 0.305E+02 0.203E+01 -.718E+01 -.291E+01 0.217E-03 -.250E-03 -.164E-01 -.132E+02 0.255E+02 0.194E+03 0.140E+02 -.313E+02 -.198E+03 -.928E+00 0.578E+01 0.499E+01 -.756E-03 -.511E-02 -.781E-02 -.493E+02 0.158E+02 -.789E+01 0.561E+02 -.173E+02 0.123E+02 -.676E+01 0.152E+01 -.459E+01 -.342E-03 0.788E-04 -.164E-01 -.563E+01 -.156E+02 0.171E+03 0.295E+01 0.171E+02 -.178E+03 0.245E+01 -.152E+01 0.681E+01 -.343E-02 0.485E-03 -.140E-01 -.493E+02 0.158E+02 -.789E+01 0.561E+02 -.173E+02 0.123E+02 -.676E+01 0.152E+01 -.459E+01 -.343E-03 0.923E-04 -.165E-01 -.563E+01 -.156E+02 0.171E+03 0.295E+01 0.171E+02 -.178E+03 0.245E+01 -.152E+01 0.681E+01 -.331E-02 0.422E-03 -.138E-01 0.476E+01 0.359E+02 0.103E+03 -.495E+01 -.406E+02 -.108E+03 0.487E-01 0.454E+01 0.542E+01 0.189E-03 0.202E-03 -.160E-01 -.419E+02 -.606E+02 0.576E+02 0.460E+02 0.671E+02 -.548E+02 -.395E+01 -.667E+01 -.299E+01 -.556E-03 -.348E-03 -.147E-01 0.476E+01 0.359E+02 0.103E+03 -.495E+01 -.406E+02 -.108E+03 0.487E-01 0.454E+01 0.542E+01 0.222E-03 0.267E-03 -.160E-01 -.419E+02 -.606E+02 0.576E+02 0.460E+02 0.671E+02 -.548E+02 -.395E+01 -.667E+01 -.299E+01 -.516E-03 -.348E-03 -.146E-01 0.209E+02 -.242E+02 -.623E+02 -.229E+02 0.285E+02 0.577E+02 0.204E+01 -.437E+01 0.468E+01 -.495E-04 0.279E-03 -.158E-01 0.310E+02 0.497E+02 -.234E+03 -.345E+02 -.542E+02 0.239E+03 0.365E+01 0.456E+01 -.546E+01 -.247E-02 -.120E-02 -.368E-02 0.209E+02 -.242E+02 -.623E+02 -.229E+02 0.285E+02 0.577E+02 0.204E+01 -.437E+01 0.468E+01 -.508E-04 0.285E-03 -.158E-01 0.310E+02 0.497E+02 -.234E+03 -.345E+02 -.542E+02 0.239E+03 0.365E+01 0.456E+01 -.546E+01 -.247E-02 -.120E-02 -.368E-02 -.382E+02 0.158E+02 -.952E+02 0.434E+02 -.185E+02 0.927E+02 -.526E+01 0.261E+01 0.255E+01 0.184E-03 0.167E-03 -.155E-01 -.745E+02 -.301E+02 -.204E+03 0.814E+02 0.329E+02 0.207E+03 -.694E+01 -.282E+01 -.300E+01 0.162E-02 0.128E-02 -.675E-02 -.382E+02 0.158E+02 -.952E+02 0.434E+02 -.185E+02 0.927E+02 -.526E+01 0.261E+01 0.255E+01 0.184E-03 0.172E-03 -.155E-01 -.745E+02 -.301E+02 -.204E+03 0.814E+02 0.329E+02 0.207E+03 -.694E+01 -.282E+01 -.300E+01 0.162E-02 0.129E-02 -.674E-02 0.326E+02 0.427E+01 -.748E+02 -.376E+02 -.638E+01 0.708E+02 0.501E+01 0.193E+01 0.417E+01 -.967E-04 -.186E-03 -.157E-01 0.720E+02 -.328E+02 -.207E+03 -.786E+02 0.359E+02 0.210E+03 0.676E+01 -.315E+01 -.318E+01 -.201E-04 0.127E-03 -.645E-02 0.326E+02 0.427E+01 -.748E+02 -.376E+02 -.638E+01 0.708E+02 0.501E+01 0.193E+01 0.417E+01 -.970E-04 -.191E-03 -.157E-01 0.720E+02 -.328E+02 -.207E+03 -.786E+02 0.359E+02 0.210E+03 0.676E+01 -.315E+01 -.318E+01 -.189E-04 0.125E-03 -.645E-02 0.725E+01 -.669E+02 -.141E+03 -.812E+01 0.753E+02 0.143E+03 0.954E+00 -.823E+01 -.141E+01 0.135E-03 -.280E-03 -.146E-01 0.139E+02 0.469E+02 -.125E+03 -.157E+02 -.526E+02 0.121E+03 0.183E+01 0.575E+01 0.424E+01 0.277E-03 -.456E-03 -.121E-01 0.725E+01 -.669E+02 -.141E+03 -.812E+01 0.753E+02 0.143E+03 0.954E+00 -.823E+01 -.141E+01 0.135E-03 -.283E-03 -.146E-01 0.139E+02 0.469E+02 -.125E+03 -.157E+02 -.526E+02 0.121E+03 0.183E+01 0.575E+01 0.424E+01 0.277E-03 -.455E-03 -.121E-01 0.692E+02 -.339E+01 -.228E+03 -.758E+02 0.350E+01 0.232E+03 0.665E+01 -.149E+00 -.459E+01 -.139E-02 -.783E-03 0.168E-02 0.372E+02 0.478E+01 -.235E+02 -.437E+02 -.549E+01 0.194E+02 0.644E+01 0.737E+00 0.425E+01 -.251E-03 -.199E-04 -.162E-01 0.692E+02 -.339E+01 -.228E+03 -.758E+02 0.350E+01 0.232E+03 0.665E+01 -.149E+00 -.459E+01 -.138E-02 -.783E-03 0.168E-02 0.372E+02 0.478E+01 -.235E+02 -.437E+02 -.549E+01 0.194E+02 0.644E+01 0.737E+00 0.425E+01 -.247E-03 -.229E-04 -.162E-01 -.678E+02 -.342E+01 -.229E+03 0.742E+02 0.352E+01 0.234E+03 -.657E+01 -.999E-01 -.471E+01 0.210E-02 0.305E-04 0.176E-02 -.337E+02 0.100E+01 -.225E+02 0.397E+02 -.110E+01 0.181E+02 -.595E+01 0.117E+00 0.457E+01 -.543E-04 0.283E-04 -.163E-01 -.678E+02 -.342E+01 -.229E+03 0.742E+02 0.352E+01 0.234E+03 -.657E+01 -.999E-01 -.471E+01 0.210E-02 0.311E-04 0.176E-02 -.337E+02 0.100E+01 -.225E+02 0.397E+02 -.110E+01 0.181E+02 -.595E+01 0.117E+00 0.457E+01 -.545E-04 0.317E-04 -.163E-01 ----------------------------------------------------------------------------------------------- -.701E+01 -.740E+02 -.453E+02 0.533E-12 0.701E-12 0.687E-11 0.700E+01 0.741E+02 0.492E+02 0.114E-01 -.316E-01 -.387E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01600 -0.03918 15.18553 -0.052910 0.037284 -0.075749 3.58923 4.91112 15.18553 -0.052910 0.037284 -0.075749 6.77633 8.94281 21.10668 -0.027305 0.130107 -0.103864 3.17110 3.99252 21.10668 -0.027305 0.130107 -0.103864 3.21666 8.15346 18.37057 -0.180710 -0.180078 0.435682 3.99994 1.80531 12.42103 -0.228476 0.130690 0.066371 6.82189 3.20316 18.37057 -0.180710 -0.180078 0.435682 0.39471 6.75561 12.42103 -0.228476 0.130690 0.066371 0.68752 2.21571 18.73085 0.213874 -0.043814 -0.084986 6.56019 7.76639 12.16777 -0.093669 0.142220 -0.042339 4.29275 7.16600 18.73085 0.213874 -0.043814 -0.084986 2.95496 2.81610 12.16777 -0.093669 0.142220 -0.042339 3.17758 9.18909 19.47654 -0.033990 0.013016 0.020656 4.04747 0.78956 11.38955 -0.057052 -0.371133 -0.303728 6.78281 4.23880 19.47654 -0.033990 0.013016 0.020656 0.44224 5.73985 11.38955 -0.057052 -0.371133 -0.303728 3.53075 8.77548 17.09195 0.073260 0.216149 -0.408653 3.69805 1.15775 13.78552 -0.020650 -0.097283 0.157398 7.13598 3.82518 17.09195 0.073260 0.216149 -0.408653 0.09281 6.10805 13.78552 -0.020650 -0.097283 0.157398 1.91326 7.45039 18.34584 -0.021009 -0.064799 -0.071218 5.32783 2.46785 12.56682 0.446790 0.257955 0.010101 5.51849 2.50010 18.34584 -0.021009 -0.064799 -0.071218 1.72259 7.41814 12.56682 0.446790 0.257955 0.010101 1.51228 0.67636 16.40408 0.188350 -0.161623 -0.046050 5.55377 9.16971 14.19293 0.034160 -0.220206 -0.077651 5.11752 5.62665 16.40408 0.188350 -0.161623 -0.046050 1.94854 4.21941 14.19293 0.034160 -0.220206 -0.077651 2.43992 4.95771 17.05571 -0.134917 0.031529 -0.096568 4.92677 4.85333 13.68632 0.191755 0.046459 -0.095580 6.04515 0.00741 17.05571 -0.134917 0.031529 -0.096568 1.32154 9.80362 13.68632 0.191755 0.046459 -0.095580 0.24615 7.84583 15.82042 0.076034 0.069315 0.072605 6.57726 1.94188 14.86109 0.211516 0.044835 0.290656 3.85138 2.89554 15.82042 0.076034 0.069315 0.072605 2.97202 6.89218 14.86109 0.211516 0.044835 0.290656 1.05291 0.33862 20.48933 0.068653 0.228074 -0.070326 1.06471 7.67232 22.05380 -0.081292 -0.015971 0.159815 4.65814 5.28892 20.48933 0.068653 0.228074 -0.070326 4.66995 2.72202 22.05380 -0.081292 -0.015971 0.159815 1.64583 5.20419 20.62270 -0.061750 -0.084639 0.010080 1.84166 2.55226 22.07130 0.050352 -0.014736 -0.072394 5.25106 0.25389 20.62270 -0.061750 -0.084639 0.010080 5.44689 7.50256 22.07130 0.050352 -0.014736 -0.072394 3.18193 5.15724 23.01361 0.059623 -0.004065 0.020656 3.19072 2.76289 19.53209 0.023416 -0.003356 -0.129615 6.78717 0.20694 23.01361 0.059623 -0.004065 0.020656 6.79595 7.71319 19.53209 0.023416 -0.003356 -0.129615 1.37162 1.23546 17.18904 -0.007194 0.002735 0.042160 5.78537 8.63441 13.37203 0.047732 0.041329 0.154964 4.97686 6.18576 17.18904 -0.007194 0.002735 0.042160 2.18014 3.68411 13.37203 0.047732 0.041329 0.154964 2.33586 0.15027 16.52808 -0.187786 0.190425 0.005958 4.85045 9.82357 13.92993 -0.107310 0.138453 0.063600 5.94109 5.10057 16.52808 -0.187786 0.190425 0.005958 1.24521 4.87328 13.92993 -0.107310 0.138453 0.063600 1.60144 4.49853 16.80983 0.116268 0.094869 0.156645 5.77519 5.37970 13.64448 -0.105183 0.043928 0.236070 5.20667 9.44883 16.80983 0.116268 0.094869 0.156645 2.16996 0.42941 13.64448 -0.105183 0.043928 0.236070 2.16842 5.83599 17.40450 -0.007575 -0.154746 -0.055751 5.05685 4.10434 13.04891 -0.126923 -0.046653 0.099252 5.77366 0.88569 17.40450 -0.007575 -0.154746 -0.055751 1.45162 9.05464 13.04891 -0.126923 -0.046653 0.099252 1.04394 7.65922 16.34669 0.032088 0.040338 -0.197310 6.24998 2.16634 13.94287 -0.249769 -0.048172 -0.156020 4.64918 2.70892 16.34669 0.032088 0.040338 -0.197310 2.64475 7.11664 13.94287 -0.249769 -0.048172 -0.156020 0.26316 7.19384 15.04997 -0.138397 -0.101673 -0.007527 7.04003 2.73205 15.19951 0.103972 -0.201592 -0.175839 3.86839 2.24355 15.04997 -0.138397 -0.101673 -0.007527 3.43480 7.68235 15.19951 0.103972 -0.201592 -0.175839 0.75320 1.00166 19.77453 -0.052907 -0.106447 0.126551 0.63861 7.11603 22.74667 0.058790 0.140101 -0.159701 4.35844 5.95196 19.77453 -0.052907 -0.106447 0.126551 4.24385 2.16574 22.74667 0.058790 0.140101 -0.159701 1.89232 9.82197 20.07194 -0.140874 -0.028008 0.070744 1.90050 8.00749 22.44250 -0.009666 0.009415 -0.033675 5.49756 4.87168 20.07194 -0.140874 -0.028008 0.070744 5.50573 3.05719 22.44250 -0.009666 0.009415 -0.033675 0.89086 4.92376 20.00638 -0.001963 -0.187665 0.158590 1.01584 2.92117 22.44447 0.085235 -0.061134 -0.088926 4.49610 -0.02653 20.00638 -0.001963 -0.187665 0.158590 4.62107 7.87146 22.44447 0.085235 -0.061134 -0.088926 1.53075 6.15609 20.78325 0.097901 0.159591 -0.013755 1.56620 1.77631 21.49651 0.037338 -0.017635 0.033474 5.13599 1.20579 20.78325 0.097901 0.159591 -0.013755 5.17143 6.72660 21.49651 0.037338 -0.017635 0.033474 2.38903 5.17229 23.59005 0.097182 -0.051651 0.007200 2.37177 2.67129 18.98122 -0.089575 0.028841 0.107927 5.99426 0.22199 23.59005 0.097182 -0.051651 0.007200 5.97701 7.62159 18.98122 -0.089575 0.028841 0.107927 0.35873 0.21353 23.60683 -0.159345 -0.005299 -0.066477 0.37241 7.70134 18.91831 0.063907 0.034721 0.126546 3.96397 5.16383 23.60683 -0.159345 -0.005299 -0.066477 3.97764 2.75105 18.91831 0.063907 0.034721 0.126546 ----------------------------------------------------------------------------------- total drift: -0.004477 -0.000354 -0.004370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6410100342 eV energy without entropy= -501.5835550038 energy(sigma->0) = -501.61228252 d Force = 0.1451206E-01[ 0.116E-02, 0.279E-01] d Energy = 0.1479172E-01-0.280E-03 d Force =-0.3789355E+02[-0.378E+02,-0.379E+02] d Ewald =-0.3789331E+02-0.241E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2343103E-01 (-0.2386942E+00) number of electron 320.0000004 magnetization augmentation part 24.3218340 magnetization free energy = -0.496697329366E+03 energy without entropy= -0.496643254599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7022475E-01 (-0.6040405E-02) number of electron 320.0000004 magnetization augmentation part 24.1343264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0886 0.0886 free energy = -0.496767554118E+03 energy without entropy= -0.496712562668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6638334E-01 (-0.1184147E-01) number of electron 320.0000004 magnetization augmentation part 24.3261527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4312 0.7881 0.0742 free energy = -0.496701170773E+03 energy without entropy= -0.496648376806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4128553E-02 (-0.2547005E-02) number of electron 320.0000004 magnetization augmentation part 24.2988254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3439 0.8731 0.0893 0.0694 free energy = -0.496705299326E+03 energy without entropy= -0.496650275158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3900216E-02 (-0.3714682E-02) number of electron 320.0000004 magnetization augmentation part 24.2980600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5134 1.2742 0.6416 0.0749 0.0627 free energy = -0.496701399110E+03 energy without entropy= -0.496642905741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3295130E-03 (-0.2952426E-03) number of electron 320.0000004 magnetization augmentation part 24.3167828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.9735 0.9342 0.4954 0.0745 0.0627 free energy = -0.496701069597E+03 energy without entropy= -0.496646192338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1160607E-03 (-0.4958731E-04) number of electron 320.0000004 magnetization augmentation part 24.3108428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7627 2.2841 0.8306 0.8306 0.4939 0.0746 0.0627 free energy = -0.496700953536E+03 energy without entropy= -0.496644855287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9783733E-05 (-0.5968709E-05) number of electron 320.0000004 magnetization augmentation part 24.3108428 magnetization free energy = -0.496700943752E+03 energy without entropy= -0.496643770928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3026 2 -41.3025 3 -44.4656 4 -44.4656 5 -99.2760 6 -96.3297 7 -99.2760 8 -96.3297 9 -79.0560 10 -76.1481 11 -79.0560 12 -76.1482 13 -79.1212 14 -75.9646 15 -79.1212 16 -75.9643 17 -78.6857 18 -76.3688 19 -78.6856 20 -76.3689 21 -78.8595 22 -76.3531 23 -78.8595 24 -76.3527 25 -78.1908 26 -76.8444 27 -78.1908 28 -76.8444 29 -78.1382 30 -76.6686 31 -78.1382 32 -76.6688 33 -77.4849 34 -77.4494 35 -77.4848 36 -77.4494 37 -79.9595 38 -81.7866 39 -79.9595 40 -81.7866 41 -79.9840 42 -80.9329 43 -79.9840 44 -80.9329 45 -81.6406 46 -79.5794 47 -81.6406 48 -79.5794 49 -42.1471 50 -39.8898 51 -42.1471 52 -39.8897 53 -41.8258 54 -40.1182 55 -41.8257 56 -40.1181 57 -41.7363 58 -39.8979 59 -41.7363 60 -39.8979 61 -41.9448 62 -40.0250 63 -41.9448 64 -40.0251 65 -41.5924 66 -40.3818 67 -41.5923 68 -40.3819 69 -40.3269 70 -41.3944 71 -40.3269 72 -41.3945 73 -42.8545 74 -45.3187 75 -42.8545 76 -45.3187 77 -42.6995 78 -45.4043 79 -42.6995 80 -45.4043 81 -42.7442 82 -44.8437 83 -42.7442 84 -44.8437 85 -43.9032 86 -43.8789 87 -43.9032 88 -43.8789 89 -45.3373 90 -42.9082 91 -45.3373 92 -42.9082 93 -45.3137 94 -42.7128 95 -45.3137 96 -42.7128 E-fermi : -2.2765 XC(G=0): -4.4277 alpha+bet : -3.1374 Fermi energy: -2.2764918582 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7272 2.00000 2 -27.7149 2.00000 3 -26.4154 2.00000 4 -26.3849 2.00000 5 -26.2207 2.00000 6 -26.1953 2.00000 7 -25.5003 2.00000 8 -25.4963 2.00000 9 -24.9398 2.00000 10 -24.9275 2.00000 11 -24.6918 2.00000 12 -24.6451 2.00000 13 -24.4561 2.00000 14 -24.4405 2.00000 15 -24.2011 2.00000 16 -24.1821 2.00000 17 -23.6075 2.00000 18 -23.5736 2.00000 19 -23.5222 2.00000 20 -23.4816 2.00000 21 -23.4413 2.00000 22 -23.3483 2.00000 23 -22.9170 2.00000 24 -22.8632 2.00000 25 -22.7949 2.00000 26 -22.7794 2.00000 27 -22.1877 2.00000 28 -22.1816 2.00000 29 -22.0375 2.00000 30 -22.0320 2.00000 31 -21.5454 2.00000 32 -21.4415 2.00000 33 -21.3462 2.00000 34 -21.2877 2.00000 35 -20.7268 2.00000 36 -20.7171 2.00000 37 -20.7060 2.00000 38 -20.6706 2.00000 39 -20.5610 2.00000 40 -20.4365 2.00000 41 -14.2499 2.00000 42 -14.2412 2.00000 43 -14.1082 2.00000 44 -14.1024 2.00000 45 -13.9998 2.00000 46 -13.7069 2.00000 47 -13.3391 2.00000 48 -13.3264 2.00000 49 -12.7614 2.00000 50 -12.7147 2.00000 51 -12.6659 2.00000 52 -12.5004 2.00000 53 -12.2945 2.00000 54 -12.0164 2.00000 55 -11.6447 2.00000 56 -11.4597 2.00000 57 -11.3267 2.00000 58 -11.2064 2.00000 59 -11.1318 2.00000 60 -11.0148 2.00000 61 -10.9350 2.00000 62 -10.8780 2.00000 63 -10.8551 2.00000 64 -10.7884 2.00000 65 -10.7248 2.00000 66 -10.7126 2.00000 67 -10.6513 2.00000 68 -10.4881 2.00000 69 -10.3448 2.00000 70 -10.2004 2.00000 71 -10.1796 2.00000 72 -10.0115 2.00000 73 -9.9757 2.00000 74 -9.9533 2.00000 75 -9.9202 2.00000 76 -9.8946 2.00000 77 -9.8306 2.00000 78 -9.6952 2.00000 79 -9.5812 2.00000 80 -9.5635 2.00000 81 -9.4830 2.00000 82 -9.2963 2.00000 83 -9.2557 2.00000 84 -9.1252 2.00000 85 -9.0342 2.00000 86 -8.8513 2.00000 87 -8.7714 2.00000 88 -8.7501 2.00000 89 -8.3542 2.00000 90 -8.3391 2.00000 91 -8.3014 2.00000 92 -8.1613 2.00000 93 -8.1217 2.00000 94 -8.1168 2.00000 95 -8.0027 2.00000 96 -7.8955 2.00000 97 -7.8825 2.00000 98 -7.7961 2.00000 99 -7.7098 2.00000 100 -7.6453 2.00000 101 -7.5701 2.00000 102 -7.5421 2.00000 103 -7.4808 2.00000 104 -7.3626 2.00000 105 -7.3414 2.00000 106 -7.3196 2.00000 107 -7.2996 2.00000 108 -7.2836 2.00000 109 -7.2222 2.00000 110 -7.1538 2.00000 111 -7.1527 2.00000 112 -7.0344 2.00000 113 -6.9966 2.00000 114 -6.9908 2.00000 115 -6.9494 2.00000 116 -6.8790 2.00000 117 -6.8294 2.00000 118 -6.7402 2.00000 119 -6.6812 2.00000 120 -6.6366 2.00000 121 -6.5530 2.00000 122 -6.4910 2.00000 123 -6.4855 2.00000 124 -6.4433 2.00000 125 -6.1836 2.00000 126 -6.0513 2.00000 127 -5.4360 2.00000 128 -5.4244 2.00000 129 -5.3347 2.00000 130 -5.3214 2.00000 131 -5.2278 2.00000 132 -5.2166 2.00000 133 -5.1903 2.00000 134 -5.1720 2.00000 135 -5.0952 2.00000 136 -5.0264 2.00000 137 -4.9306 2.00000 138 -4.7293 2.00000 139 -4.7050 2.00000 140 -4.6639 2.00000 141 -4.6609 2.00000 142 -4.4980 2.00000 143 -4.3708 2.00000 144 -4.2725 2.00000 145 -4.2401 2.00000 146 -4.2240 2.00000 147 -4.1878 2.00000 148 -4.1682 2.00000 149 -4.0887 2.00000 150 -4.0784 2.00000 151 -3.9615 2.00000 152 -3.9605 2.00000 153 -3.5272 2.00000 154 -3.5139 2.00000 155 -2.6489 2.00000 156 -2.6475 2.00000 157 -2.5873 2.00000 158 -2.4718 2.00000 159 -2.4109 1.99986 160 -2.3106 1.66497 161 -2.2875 1.24539 162 -1.3885 0.00000 163 -1.1455 0.00000 164 -0.2737 0.00000 165 0.0996 0.00000 166 0.6792 0.00000 167 0.8773 0.00000 168 0.9735 0.00000 169 1.2726 0.00000 170 1.3950 0.00000 171 1.4639 0.00000 172 2.0161 0.00000 173 2.0249 0.00000 174 2.3151 0.00000 175 2.3760 0.00000 176 2.5791 0.00000 177 2.6087 0.00000 178 2.6990 0.00000 179 3.0539 0.00000 180 3.0767 0.00000 181 3.2340 0.00000 182 3.2356 0.00000 183 3.3525 0.00000 184 3.4997 0.00000 185 3.5778 0.00000 186 3.6467 0.00000 187 3.6966 0.00000 188 3.7350 0.00000 189 3.8730 0.00000 190 3.8946 0.00000 191 4.0254 0.00000 192 4.0283 0.00000 193 4.0767 0.00000 194 4.1776 0.00000 195 4.2836 0.00000 196 4.3038 0.00000 197 4.3539 0.00000 198 4.4036 0.00000 199 4.4086 0.00000 200 4.4779 0.00000 201 4.5945 0.00000 202 4.6090 0.00000 203 4.7463 0.00000 204 4.9306 0.00000 205 4.9598 0.00000 206 5.0055 0.00000 207 5.0164 0.00000 208 5.0333 0.00000 209 5.1096 0.00000 210 5.2121 0.00000 211 5.2352 0.00000 212 5.3007 0.00000 213 5.4314 0.00000 214 5.4979 0.00000 215 5.5522 0.00000 216 5.6028 0.00000 217 5.6443 0.00000 218 5.7008 0.00000 219 5.7206 0.00000 220 5.7496 0.00000 221 5.8022 0.00000 222 5.8231 0.00000 223 5.9155 0.00000 224 5.9857 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7221 2.00000 2 -27.7159 2.00000 3 -26.4071 2.00000 4 -26.3918 2.00000 5 -26.2145 2.00000 6 -26.2017 2.00000 7 -25.5006 2.00000 8 -25.4986 2.00000 9 -24.9365 2.00000 10 -24.9304 2.00000 11 -24.6533 2.00000 12 -24.6291 2.00000 13 -24.5038 2.00000 14 -24.4915 2.00000 15 -24.2166 2.00000 16 -24.2160 2.00000 17 -23.6002 2.00000 18 -23.5879 2.00000 19 -23.4828 2.00000 20 -23.4460 2.00000 21 -23.3954 2.00000 22 -23.3418 2.00000 23 -22.9364 2.00000 24 -22.9118 2.00000 25 -22.7637 2.00000 26 -22.7526 2.00000 27 -22.1854 2.00000 28 -22.1820 2.00000 29 -22.0405 2.00000 30 -22.0375 2.00000 31 -21.5085 2.00000 32 -21.4506 2.00000 33 -21.3430 2.00000 34 -21.3204 2.00000 35 -20.7313 2.00000 36 -20.7303 2.00000 37 -20.6989 2.00000 38 -20.6844 2.00000 39 -20.5122 2.00000 40 -20.4535 2.00000 41 -14.2338 2.00000 42 -14.2279 2.00000 43 -14.1221 2.00000 44 -14.1056 2.00000 45 -14.0328 2.00000 46 -13.9330 2.00000 47 -13.3433 2.00000 48 -13.3356 2.00000 49 -12.8301 2.00000 50 -12.7542 2.00000 51 -12.6065 2.00000 52 -12.4603 2.00000 53 -12.2137 2.00000 54 -11.8876 2.00000 55 -11.5506 2.00000 56 -11.4334 2.00000 57 -11.3762 2.00000 58 -11.3460 2.00000 59 -11.0469 2.00000 60 -11.0379 2.00000 61 -10.9390 2.00000 62 -10.8528 2.00000 63 -10.8236 2.00000 64 -10.7367 2.00000 65 -10.6865 2.00000 66 -10.6580 2.00000 67 -10.5233 2.00000 68 -10.4865 2.00000 69 -10.3325 2.00000 70 -10.2574 2.00000 71 -10.2045 2.00000 72 -10.1663 2.00000 73 -9.9404 2.00000 74 -9.9194 2.00000 75 -9.8859 2.00000 76 -9.8328 2.00000 77 -9.7832 2.00000 78 -9.7354 2.00000 79 -9.6672 2.00000 80 -9.5936 2.00000 81 -9.4055 2.00000 82 -9.2616 2.00000 83 -9.1658 2.00000 84 -9.0803 2.00000 85 -9.0510 2.00000 86 -8.9504 2.00000 87 -8.7889 2.00000 88 -8.7764 2.00000 89 -8.3792 2.00000 90 -8.3453 2.00000 91 -8.2519 2.00000 92 -8.1841 2.00000 93 -8.1155 2.00000 94 -8.1150 2.00000 95 -7.9593 2.00000 96 -7.9072 2.00000 97 -7.8798 2.00000 98 -7.7853 2.00000 99 -7.7410 2.00000 100 -7.7397 2.00000 101 -7.6746 2.00000 102 -7.6346 2.00000 103 -7.4326 2.00000 104 -7.4012 2.00000 105 -7.3557 2.00000 106 -7.3399 2.00000 107 -7.2650 2.00000 108 -7.2397 2.00000 109 -7.1897 2.00000 110 -7.1662 2.00000 111 -7.1595 2.00000 112 -7.1279 2.00000 113 -6.9662 2.00000 114 -6.9316 2.00000 115 -6.8696 2.00000 116 -6.8612 2.00000 117 -6.8263 2.00000 118 -6.7728 2.00000 119 -6.6338 2.00000 120 -6.6299 2.00000 121 -6.5598 2.00000 122 -6.5239 2.00000 123 -6.4874 2.00000 124 -6.4828 2.00000 125 -6.1612 2.00000 126 -6.0756 2.00000 127 -5.5377 2.00000 128 -5.5349 2.00000 129 -5.3884 2.00000 130 -5.3252 2.00000 131 -5.2246 2.00000 132 -5.2167 2.00000 133 -5.2023 2.00000 134 -5.1800 2.00000 135 -5.0591 2.00000 136 -4.9963 2.00000 137 -4.8277 2.00000 138 -4.7859 2.00000 139 -4.7333 2.00000 140 -4.7069 2.00000 141 -4.6269 2.00000 142 -4.5647 2.00000 143 -4.3865 2.00000 144 -4.3302 2.00000 145 -4.2580 2.00000 146 -4.2449 2.00000 147 -4.1735 2.00000 148 -4.1712 2.00000 149 -4.0746 2.00000 150 -4.0664 2.00000 151 -3.9052 2.00000 152 -3.8998 2.00000 153 -3.5359 2.00000 154 -3.5243 2.00000 155 -2.6327 2.00000 156 -2.6008 2.00000 157 -2.4490 2.00000 158 -2.4194 1.99995 159 -2.3143 1.71567 160 -2.3029 1.54482 161 -2.2730 0.92244 162 -1.4210 0.00000 163 -0.9941 0.00000 164 -0.4650 0.00000 165 -0.2949 0.00000 166 0.1993 0.00000 167 0.5378 0.00000 168 1.1575 0.00000 169 1.5186 0.00000 170 1.6801 0.00000 171 1.9416 0.00000 172 1.9576 0.00000 173 2.5011 0.00000 174 2.5092 0.00000 175 2.5497 0.00000 176 2.6272 0.00000 177 2.8039 0.00000 178 2.8773 0.00000 179 2.9410 0.00000 180 3.0034 0.00000 181 3.1524 0.00000 182 3.1729 0.00000 183 3.4667 0.00000 184 3.5018 0.00000 185 3.5870 0.00000 186 3.6388 0.00000 187 3.6659 0.00000 188 3.7796 0.00000 189 3.8356 0.00000 190 3.8580 0.00000 191 3.9393 0.00000 192 4.0567 0.00000 193 4.1038 0.00000 194 4.1499 0.00000 195 4.1903 0.00000 196 4.2414 0.00000 197 4.3471 0.00000 198 4.4189 0.00000 199 4.4197 0.00000 200 4.5258 0.00000 201 4.5615 0.00000 202 4.5852 0.00000 203 4.6663 0.00000 204 4.7256 0.00000 205 4.7520 0.00000 206 4.7979 0.00000 207 4.9030 0.00000 208 5.0384 0.00000 209 5.1625 0.00000 210 5.2028 0.00000 211 5.2924 0.00000 212 5.2998 0.00000 213 5.3369 0.00000 214 5.4013 0.00000 215 5.5325 0.00000 216 5.5944 0.00000 217 5.6216 0.00000 218 5.6523 0.00000 219 5.7275 0.00000 220 5.7752 0.00000 221 5.7962 0.00000 222 5.8850 0.00000 223 5.8925 0.00000 224 6.0143 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7211 2.00000 2 -27.7211 2.00000 3 -26.4011 2.00000 4 -26.4011 2.00000 5 -26.2071 2.00000 6 -26.2071 2.00000 7 -25.4984 2.00000 8 -25.4984 2.00000 9 -24.9337 2.00000 10 -24.9337 2.00000 11 -24.6673 2.00000 12 -24.6673 2.00000 13 -24.4492 2.00000 14 -24.4492 2.00000 15 -24.1923 2.00000 16 -24.1923 2.00000 17 -23.5921 2.00000 18 -23.5920 2.00000 19 -23.5197 2.00000 20 -23.5197 2.00000 21 -23.3730 2.00000 22 -23.3730 2.00000 23 -22.8920 2.00000 24 -22.8920 2.00000 25 -22.7875 2.00000 26 -22.7875 2.00000 27 -22.1847 2.00000 28 -22.1847 2.00000 29 -22.0349 2.00000 30 -22.0349 2.00000 31 -21.4936 2.00000 32 -21.4936 2.00000 33 -21.3201 2.00000 34 -21.3200 2.00000 35 -20.7232 2.00000 36 -20.7231 2.00000 37 -20.6892 2.00000 38 -20.6892 2.00000 39 -20.4930 2.00000 40 -20.4930 2.00000 41 -14.2449 2.00000 42 -14.2449 2.00000 43 -14.1039 2.00000 44 -14.1039 2.00000 45 -13.8720 2.00000 46 -13.8720 2.00000 47 -13.3324 2.00000 48 -13.3324 2.00000 49 -12.7578 2.00000 50 -12.7578 2.00000 51 -12.5335 2.00000 52 -12.5335 2.00000 53 -12.1862 2.00000 54 -12.1862 2.00000 55 -11.5036 2.00000 56 -11.5036 2.00000 57 -11.2531 2.00000 58 -11.2531 2.00000 59 -11.1461 2.00000 60 -11.1461 2.00000 61 -10.9102 2.00000 62 -10.9102 2.00000 63 -10.8048 2.00000 64 -10.8048 2.00000 65 -10.7655 2.00000 66 -10.7655 2.00000 67 -10.4671 2.00000 68 -10.4671 2.00000 69 -10.3502 2.00000 70 -10.3501 2.00000 71 -10.1258 2.00000 72 -10.1258 2.00000 73 -9.9834 2.00000 74 -9.9834 2.00000 75 -9.8801 2.00000 76 -9.8801 2.00000 77 -9.6923 2.00000 78 -9.6923 2.00000 79 -9.5225 2.00000 80 -9.5225 2.00000 81 -9.3963 2.00000 82 -9.3963 2.00000 83 -9.1871 2.00000 84 -9.1870 2.00000 85 -9.0701 2.00000 86 -9.0701 2.00000 87 -8.7734 2.00000 88 -8.7734 2.00000 89 -8.3418 2.00000 90 -8.3418 2.00000 91 -8.1877 2.00000 92 -8.1877 2.00000 93 -8.0018 2.00000 94 -8.0017 2.00000 95 -7.9340 2.00000 96 -7.9339 2.00000 97 -7.7876 2.00000 98 -7.7876 2.00000 99 -7.7129 2.00000 100 -7.7129 2.00000 101 -7.6359 2.00000 102 -7.6359 2.00000 103 -7.4497 2.00000 104 -7.4497 2.00000 105 -7.3809 2.00000 106 -7.3809 2.00000 107 -7.2351 2.00000 108 -7.2351 2.00000 109 -7.2200 2.00000 110 -7.2200 2.00000 111 -7.1446 2.00000 112 -7.1446 2.00000 113 -6.9966 2.00000 114 -6.9966 2.00000 115 -6.8845 2.00000 116 -6.8845 2.00000 117 -6.7764 2.00000 118 -6.7764 2.00000 119 -6.6634 2.00000 120 -6.6634 2.00000 121 -6.5210 2.00000 122 -6.5209 2.00000 123 -6.4190 2.00000 124 -6.4190 2.00000 125 -6.1284 2.00000 126 -6.1284 2.00000 127 -5.4270 2.00000 128 -5.4270 2.00000 129 -5.3084 2.00000 130 -5.3084 2.00000 131 -5.2557 2.00000 132 -5.2556 2.00000 133 -5.1916 2.00000 134 -5.1916 2.00000 135 -5.0838 2.00000 136 -5.0838 2.00000 137 -4.7802 2.00000 138 -4.7801 2.00000 139 -4.6529 2.00000 140 -4.6529 2.00000 141 -4.5917 2.00000 142 -4.5917 2.00000 143 -4.3419 2.00000 144 -4.3419 2.00000 145 -4.2537 2.00000 146 -4.2537 2.00000 147 -4.1793 2.00000 148 -4.1793 2.00000 149 -4.0833 2.00000 150 -4.0833 2.00000 151 -3.9504 2.00000 152 -3.9503 2.00000 153 -3.5195 2.00000 154 -3.5194 2.00000 155 -2.6139 2.00000 156 -2.6139 2.00000 157 -2.4396 2.00000 158 -2.4396 2.00000 159 -2.3040 1.56357 160 -2.3040 1.56338 161 -2.2567 0.57572 162 -2.2567 0.57572 163 -0.2807 0.00000 164 -0.2807 0.00000 165 0.3038 0.00000 166 0.3038 0.00000 167 0.8172 0.00000 168 0.8172 0.00000 169 1.2115 0.00000 170 1.2115 0.00000 171 1.5930 0.00000 172 1.5930 0.00000 173 2.3407 0.00000 174 2.3407 0.00000 175 2.4075 0.00000 176 2.4076 0.00000 177 2.9470 0.00000 178 2.9470 0.00000 179 3.1024 0.00000 180 3.1024 0.00000 181 3.2801 0.00000 182 3.2801 0.00000 183 3.3631 0.00000 184 3.3632 0.00000 185 3.5562 0.00000 186 3.5565 0.00000 187 3.7223 0.00000 188 3.7224 0.00000 189 3.8260 0.00000 190 3.8261 0.00000 191 3.9766 0.00000 192 3.9766 0.00000 193 4.1759 0.00000 194 4.1759 0.00000 195 4.3220 0.00000 196 4.3220 0.00000 197 4.3660 0.00000 198 4.3666 0.00000 199 4.5150 0.00000 200 4.5154 0.00000 201 4.5983 0.00000 202 4.5994 0.00000 203 4.8151 0.00000 204 4.8152 0.00000 205 4.8648 0.00000 206 4.8649 0.00000 207 5.0781 0.00000 208 5.0785 0.00000 209 5.1708 0.00000 210 5.1709 0.00000 211 5.2334 0.00000 212 5.2334 0.00000 213 5.3725 0.00000 214 5.3730 0.00000 215 5.4686 0.00000 216 5.4688 0.00000 217 5.5206 0.00000 218 5.5207 0.00000 219 5.7184 0.00000 220 5.7187 0.00000 221 5.8321 0.00000 222 5.8325 0.00000 223 5.9338 0.00000 224 5.9339 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7209 2.00000 2 -27.7171 2.00000 3 -26.4092 2.00000 4 -26.3888 2.00000 5 -26.2214 2.00000 6 -26.1959 2.00000 7 -25.5006 2.00000 8 -25.4988 2.00000 9 -24.9336 2.00000 10 -24.9333 2.00000 11 -24.6443 2.00000 12 -24.6398 2.00000 13 -24.5278 2.00000 14 -24.4587 2.00000 15 -24.2336 2.00000 16 -24.2050 2.00000 17 -23.5953 2.00000 18 -23.5935 2.00000 19 -23.4878 2.00000 20 -23.4564 2.00000 21 -23.3702 2.00000 22 -23.3517 2.00000 23 -22.9270 2.00000 24 -22.9204 2.00000 25 -22.7643 2.00000 26 -22.7530 2.00000 27 -22.1851 2.00000 28 -22.1820 2.00000 29 -22.0422 2.00000 30 -22.0372 2.00000 31 -21.4952 2.00000 32 -21.4592 2.00000 33 -21.3588 2.00000 34 -21.3066 2.00000 35 -20.7291 2.00000 36 -20.7286 2.00000 37 -20.7008 2.00000 38 -20.6953 2.00000 39 -20.4914 2.00000 40 -20.4669 2.00000 41 -14.2409 2.00000 42 -14.2309 2.00000 43 -14.1260 2.00000 44 -14.0919 2.00000 45 -14.0598 2.00000 46 -13.8964 2.00000 47 -13.3567 2.00000 48 -13.3270 2.00000 49 -12.8252 2.00000 50 -12.7527 2.00000 51 -12.5756 2.00000 52 -12.5553 2.00000 53 -12.1800 2.00000 54 -11.8318 2.00000 55 -11.4723 2.00000 56 -11.4619 2.00000 57 -11.3333 2.00000 58 -11.2794 2.00000 59 -11.2610 2.00000 60 -11.1232 2.00000 61 -10.9375 2.00000 62 -10.9096 2.00000 63 -10.8259 2.00000 64 -10.7708 2.00000 65 -10.6674 2.00000 66 -10.5710 2.00000 67 -10.4521 2.00000 68 -10.4159 2.00000 69 -10.3674 2.00000 70 -10.2791 2.00000 71 -10.2042 2.00000 72 -10.1436 2.00000 73 -9.9309 2.00000 74 -9.9286 2.00000 75 -9.8686 2.00000 76 -9.8611 2.00000 77 -9.8268 2.00000 78 -9.7219 2.00000 79 -9.6376 2.00000 80 -9.4204 2.00000 81 -9.3258 2.00000 82 -9.3055 2.00000 83 -9.2440 2.00000 84 -9.1384 2.00000 85 -9.1349 2.00000 86 -9.0842 2.00000 87 -8.8689 2.00000 88 -8.6863 2.00000 89 -8.3902 2.00000 90 -8.3275 2.00000 91 -8.2711 2.00000 92 -8.1113 2.00000 93 -8.0051 2.00000 94 -7.9842 2.00000 95 -7.9599 2.00000 96 -7.9380 2.00000 97 -7.8231 2.00000 98 -7.8091 2.00000 99 -7.7682 2.00000 100 -7.7461 2.00000 101 -7.6306 2.00000 102 -7.6089 2.00000 103 -7.5383 2.00000 104 -7.4810 2.00000 105 -7.3596 2.00000 106 -7.3584 2.00000 107 -7.2735 2.00000 108 -7.2558 2.00000 109 -7.2232 2.00000 110 -7.1818 2.00000 111 -7.1371 2.00000 112 -7.0775 2.00000 113 -6.9564 2.00000 114 -6.9510 2.00000 115 -6.9049 2.00000 116 -6.8844 2.00000 117 -6.8132 2.00000 118 -6.7580 2.00000 119 -6.6802 2.00000 120 -6.6535 2.00000 121 -6.5683 2.00000 122 -6.5156 2.00000 123 -6.4272 2.00000 124 -6.3886 2.00000 125 -6.1648 2.00000 126 -6.1474 2.00000 127 -5.5485 2.00000 128 -5.5187 2.00000 129 -5.3350 2.00000 130 -5.3232 2.00000 131 -5.2860 2.00000 132 -5.2136 2.00000 133 -5.1996 2.00000 134 -5.1801 2.00000 135 -5.0261 2.00000 136 -4.9934 2.00000 137 -4.8516 2.00000 138 -4.8006 2.00000 139 -4.7003 2.00000 140 -4.6578 2.00000 141 -4.6221 2.00000 142 -4.5682 2.00000 143 -4.4685 2.00000 144 -4.3193 2.00000 145 -4.2560 2.00000 146 -4.2538 2.00000 147 -4.1749 2.00000 148 -4.1732 2.00000 149 -4.0770 2.00000 150 -4.0471 2.00000 151 -3.9164 2.00000 152 -3.8926 2.00000 153 -3.5295 2.00000 154 -3.5237 2.00000 155 -2.6385 2.00000 156 -2.6042 2.00000 157 -2.4499 2.00000 158 -2.4117 1.99987 159 -2.3073 1.61650 160 -2.3067 1.60646 161 -1.9405 0.00000 162 -1.9088 0.00000 163 -0.9432 0.00000 164 -0.7782 0.00000 165 0.1669 0.00000 166 0.2741 0.00000 167 0.9496 0.00000 168 1.0974 0.00000 169 1.6429 0.00000 170 1.6487 0.00000 171 1.8392 0.00000 172 1.9265 0.00000 173 2.0215 0.00000 174 2.1414 0.00000 175 2.4691 0.00000 176 2.5272 0.00000 177 2.6734 0.00000 178 2.8191 0.00000 179 2.8748 0.00000 180 2.9689 0.00000 181 3.3176 0.00000 182 3.3176 0.00000 183 3.4487 0.00000 184 3.4638 0.00000 185 3.6637 0.00000 186 3.7349 0.00000 187 3.7544 0.00000 188 3.7914 0.00000 189 3.8664 0.00000 190 3.8901 0.00000 191 3.9667 0.00000 192 4.0095 0.00000 193 4.0899 0.00000 194 4.1060 0.00000 195 4.2674 0.00000 196 4.3755 0.00000 197 4.4627 0.00000 198 4.4677 0.00000 199 4.5372 0.00000 200 4.5805 0.00000 201 4.6051 0.00000 202 4.6948 0.00000 203 4.7336 0.00000 204 4.7482 0.00000 205 4.8637 0.00000 206 4.9154 0.00000 207 4.9691 0.00000 208 5.0720 0.00000 209 5.1609 0.00000 210 5.2066 0.00000 211 5.2351 0.00000 212 5.2598 0.00000 213 5.3716 0.00000 214 5.4166 0.00000 215 5.4595 0.00000 216 5.5120 0.00000 217 5.5636 0.00000 218 5.6546 0.00000 219 5.6605 0.00000 220 5.7246 0.00000 221 5.8151 0.00000 222 5.8188 0.00000 223 5.8816 0.00000 224 5.9184 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.000 0.000 0.005 -0.000 9.672 30.913 0.001 0.010 -0.001 0.002 0.021 -0.002 0.000 0.001 6.930 0.001 -0.000 10.357 0.001 -0.001 0.002 0.010 0.001 6.930 0.000 0.001 10.357 0.000 -0.000 -0.001 -0.000 0.000 6.929 -0.001 0.000 10.356 0.000 0.002 10.357 0.001 -0.001 14.566 0.002 -0.002 0.005 0.021 0.001 10.357 0.000 0.002 14.565 0.001 -0.000 -0.002 -0.001 0.000 10.356 -0.002 0.001 14.564 -0.001 -0.001 -0.000 0.000 0.001 -0.000 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.007 0.001 0.000 0.000 0.000 -0.000 0.007 -0.000 -0.000 0.008 -0.000 0.000 0.000 0.000 -0.001 0.008 0.000 -0.001 0.009 -0.000 -0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.890 -0.043 -0.006 -0.031 0.004 0.000 0.004 -0.001 0.008 0.007 -0.003 0.004 0.012 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.006 -0.000 0.098 0.002 0.004 -0.011 -0.000 -0.001 -0.005 0.003 -0.000 -0.001 -0.004 -0.031 0.001 0.002 0.103 0.002 -0.000 -0.011 -0.000 -0.001 -0.001 0.000 0.010 -0.010 0.004 -0.001 0.004 0.002 0.113 -0.001 -0.000 -0.012 -0.004 -0.001 0.006 -0.018 0.002 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 -0.001 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.001 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 -0.000 0.000 0.006 0.000 -0.000 -0.001 0.003 0.003 0.018 -0.010 0.010 0.004 -0.000 -0.001 0.010 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.010 0.044 -0.000 0.012 -0.001 -0.004 -0.010 0.002 0.000 0.001 -0.000 0.012 0.013 0.010 -0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289826 Edisp (eV): -4.97000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77991.39485 77927.30319-84318.75009 -248.29686 1022.63498 415.14797 Hartree 82855.14128 83096.08466-77045.76243 -150.11558 492.10116 221.72059 E(xc) -1468.44431 -1470.76068 -1471.26603 -0.67797 2.99282 0.88546 Local ************************157079.14204 380.33431 -1378.15470 -582.09954 n-local -844.51596 -844.82337 -849.10082 0.76890 5.17012 0.64294 augment 206.57451 214.80266 215.20304 1.11297 -9.07586 -3.63103 Kinetic 6055.02134 6169.95748 6180.04542 17.13651 -134.72615 -50.66614 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68780 -6.96467 -5.97940 0.01229 0.30500 0.01611 ------------------------------------------------------------------------------------- Total 2.80061 0.47020 -3.72962 0.27457 1.24737 2.01636 in kB 2.41749 0.40588 -3.21942 0.23701 1.07673 1.74053 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.119E+01 -.454E+01 0.146E+03 0.130E+01 0.440E+01 -.147E+03 -.156E+00 0.191E+00 0.106E+01 -.161E-03 -.527E-03 -.223E-01 -.119E+01 -.454E+01 0.146E+03 0.130E+01 0.440E+01 -.147E+03 -.156E+00 0.191E+00 0.106E+01 -.146E-03 -.492E-03 -.224E-01 -.105E+01 -.760E+00 -.281E+03 0.722E+00 0.111E+01 0.279E+03 0.317E+00 -.212E+00 0.203E+01 -.427E-03 0.191E-04 -.179E-01 -.105E+01 -.760E+00 -.281E+03 0.722E+00 0.111E+01 0.279E+03 0.317E+00 -.212E+00 0.203E+01 -.428E-03 0.225E-04 -.179E-01 0.235E+01 -.118E+02 -.267E+03 -.334E+01 0.122E+02 0.263E+03 0.867E+00 -.497E+00 0.406E+01 0.533E-03 -.422E-03 -.677E-01 0.977E+01 0.938E+01 0.993E+03 -.105E+02 -.102E+02 -.998E+03 0.531E+00 0.876E+00 0.484E+01 0.178E-02 0.559E-02 -.439E-01 0.235E+01 -.118E+02 -.267E+03 -.334E+01 0.122E+02 0.263E+03 0.867E+00 -.497E+00 0.406E+01 0.525E-03 -.362E-03 -.677E-01 0.977E+01 0.938E+01 0.993E+03 -.105E+02 -.102E+02 -.998E+03 0.531E+00 0.876E+00 0.484E+01 0.863E-03 0.441E-02 -.450E-01 -.144E+03 0.130E+03 -.371E+03 0.172E+03 -.156E+03 0.379E+03 -.283E+02 0.257E+02 -.730E+01 0.830E-02 -.230E-03 -.641E-01 0.219E+03 -.169E+03 0.111E+04 -.252E+03 0.201E+03 -.112E+04 0.326E+02 -.311E+02 0.140E+02 0.149E-01 -.850E-02 -.693E-02 -.144E+03 0.130E+03 -.371E+03 0.172E+03 -.156E+03 0.379E+03 -.283E+02 0.257E+02 -.730E+01 0.830E-02 -.270E-03 -.641E-01 0.219E+03 -.169E+03 0.111E+04 -.252E+03 0.201E+03 -.112E+04 0.326E+02 -.311E+02 0.140E+02 0.145E-01 -.658E-02 -.739E-02 0.559E+01 -.142E+03 -.662E+03 -.602E+01 0.167E+03 0.690E+03 0.401E+00 -.254E+02 -.275E+02 -.131E-02 0.503E-02 -.577E-01 -.671E+01 0.216E+03 0.127E+04 0.860E+01 -.253E+03 -.131E+04 -.195E+01 0.364E+02 0.384E+02 0.193E-04 0.112E-01 0.201E-01 0.559E+01 -.142E+03 -.662E+03 -.602E+01 0.167E+03 0.690E+03 0.401E+00 -.254E+02 -.275E+02 -.132E-02 0.502E-02 -.578E-01 -.671E+01 0.216E+03 0.127E+04 0.860E+01 -.253E+03 -.131E+04 -.195E+01 0.364E+02 0.384E+02 -.127E-03 0.120E-01 0.231E-01 -.579E+02 -.112E+03 0.245E+03 0.682E+02 0.131E+03 -.288E+03 -.102E+02 -.190E+02 0.429E+02 -.180E-02 0.247E-02 -.635E-01 0.712E+02 0.118E+03 0.543E+03 -.793E+02 -.133E+03 -.511E+03 0.805E+01 0.157E+02 -.321E+02 0.701E-02 0.122E-01 -.619E-01 -.579E+02 -.112E+03 0.245E+03 0.682E+02 0.131E+03 -.288E+03 -.102E+02 -.190E+02 0.429E+02 -.179E-02 0.255E-02 -.636E-01 0.712E+02 0.118E+03 0.543E+03 -.793E+02 -.133E+03 -.511E+03 0.805E+01 0.157E+02 -.321E+02 0.760E-02 0.125E-01 -.628E-01 0.202E+03 0.107E+03 -.249E+03 -.240E+03 -.130E+03 0.247E+03 0.377E+02 0.222E+02 0.128E+01 0.265E-02 -.452E-02 -.602E-01 -.273E+03 -.995E+02 0.101E+04 0.313E+03 0.118E+03 -.101E+04 -.395E+02 -.179E+02 0.243E+01 -.519E-02 -.300E-02 -.255E-01 0.202E+03 0.107E+03 -.249E+03 -.240E+03 -.130E+03 0.247E+03 0.377E+02 0.222E+02 0.128E+01 0.263E-02 -.444E-02 -.602E-01 -.273E+03 -.995E+02 0.101E+04 0.313E+03 0.118E+03 -.101E+04 -.395E+02 -.179E+02 0.243E+01 -.537E-02 -.387E-02 -.254E-01 -.116E+02 -.270E+02 0.216E+03 -.737E+01 0.279E+02 -.247E+03 0.191E+02 -.106E+01 0.317E+02 -.293E-02 -.806E-03 -.676E-01 0.283E+02 0.441E+02 0.607E+03 -.196E+02 -.520E+02 -.577E+03 -.866E+01 0.770E+01 -.296E+02 0.529E-03 -.201E-02 -.607E-01 -.116E+02 -.270E+02 0.216E+03 -.737E+01 0.279E+02 -.247E+03 0.191E+02 -.106E+01 0.317E+02 -.293E-02 -.899E-03 -.678E-01 0.283E+02 0.441E+02 0.607E+03 -.196E+02 -.520E+02 -.577E+03 -.866E+01 0.770E+01 -.296E+02 -.998E-04 -.109E-02 -.606E-01 -.340E+02 0.379E+02 0.198E+02 0.714E+02 -.543E+02 -.195E+02 -.375E+02 0.164E+02 -.342E+00 0.332E-02 0.279E-02 -.757E-01 0.412E+02 -.613E+02 0.762E+03 -.671E+02 0.699E+02 -.748E+03 0.261E+02 -.848E+01 -.143E+02 0.333E-02 -.558E-02 -.537E-01 -.340E+02 0.379E+02 0.198E+02 0.714E+02 -.543E+02 -.195E+02 -.375E+02 0.164E+02 -.342E+00 0.331E-02 0.277E-02 -.755E-01 0.412E+02 -.613E+02 0.762E+03 -.671E+02 0.699E+02 -.748E+03 0.261E+02 -.848E+01 -.143E+02 0.345E-02 -.546E-02 -.538E-01 0.597E+02 -.622E+01 0.241E+03 -.910E+02 0.265E+02 -.234E+03 0.313E+02 -.202E+02 -.628E+01 -.641E-02 -.721E-02 -.761E-01 -.511E+02 0.102E+02 0.506E+03 0.414E+02 -.399E+02 -.490E+03 0.992E+01 0.297E+02 -.150E+02 -.150E-01 0.510E-03 -.679E-01 0.597E+02 -.622E+01 0.241E+03 -.910E+02 0.265E+02 -.234E+03 0.313E+02 -.202E+02 -.628E+01 -.617E-02 -.682E-02 -.757E-01 -.511E+02 0.102E+02 0.506E+03 0.414E+02 -.399E+02 -.490E+03 0.992E+01 0.297E+02 -.150E+02 -.157E-01 -.220E-03 -.677E-01 0.938E+01 0.158E+02 -.778E+03 -.192E+02 -.201E+02 0.805E+03 0.998E+01 0.442E+01 -.275E+02 -.624E-02 0.910E-02 -.613E-01 -.335E+02 0.535E+01 -.976E+03 0.215E+02 -.764E+00 0.938E+03 0.120E+02 -.460E+01 0.375E+02 -.106E-01 0.997E-02 -.510E-01 0.938E+01 0.158E+02 -.778E+03 -.192E+02 -.201E+02 0.805E+03 0.998E+01 0.442E+01 -.275E+02 -.625E-02 0.912E-02 -.613E-01 -.335E+02 0.535E+01 -.976E+03 0.215E+02 -.764E+00 0.938E+03 0.120E+02 -.460E+01 0.375E+02 -.106E-01 0.998E-02 -.510E-01 -.125E+02 0.543E+01 -.774E+03 0.317E+02 -.268E+02 0.784E+03 -.193E+02 0.213E+02 -.956E+01 -.390E-02 -.586E-02 -.589E-01 -.631E+01 0.556E+01 -.104E+04 0.423E+02 0.147E+01 0.105E+04 -.360E+02 -.703E+01 -.749E+01 0.148E-01 -.774E-02 -.525E-01 -.125E+02 0.543E+01 -.774E+03 0.317E+02 -.268E+02 0.784E+03 -.193E+02 0.213E+02 -.956E+01 -.391E-02 -.586E-02 -.589E-01 -.631E+01 0.556E+01 -.104E+04 0.423E+02 0.147E+01 0.105E+04 -.360E+02 -.703E+01 -.749E+01 0.148E-01 -.773E-02 -.524E-01 0.100E+01 -.292E+02 -.106E+04 -.520E+00 0.325E+02 0.102E+04 -.449E+00 -.324E+01 0.404E+02 0.450E-02 -.279E-02 -.254E-01 -.971E+01 0.110E+02 -.528E+03 0.118E+02 -.140E+02 0.558E+03 -.208E+01 0.300E+01 -.303E+02 -.228E-03 0.183E-02 -.662E-01 0.100E+01 -.292E+02 -.106E+04 -.520E+00 0.325E+02 0.102E+04 -.449E+00 -.324E+01 0.404E+02 0.450E-02 -.279E-02 -.254E-01 -.971E+01 0.110E+02 -.528E+03 0.118E+02 -.140E+02 0.558E+03 -.208E+01 0.300E+01 -.303E+02 -.230E-03 0.179E-02 -.662E-01 -.107E+01 -.376E+02 -.472E+02 -.278E+00 0.425E+02 0.538E+02 0.136E+01 -.490E+01 -.658E+01 -.494E-04 -.155E-03 -.113E-01 0.510E+01 0.282E+02 0.183E+03 -.342E+01 -.320E+02 -.188E+03 -.167E+01 0.390E+01 0.584E+01 0.260E-02 -.215E-02 -.995E-02 -.107E+01 -.376E+02 -.472E+02 -.278E+00 0.425E+02 0.538E+02 0.136E+01 -.490E+01 -.658E+01 -.504E-04 -.168E-03 -.113E-01 0.510E+01 0.282E+02 0.183E+03 -.342E+01 -.320E+02 -.188E+03 -.167E+01 0.390E+01 0.584E+01 0.245E-02 -.195E-02 -.990E-02 -.564E+02 0.227E+02 0.250E+02 0.630E+02 -.269E+02 -.242E+02 -.671E+01 0.432E+01 -.756E+00 -.303E-03 0.131E-03 -.115E-01 0.403E+02 -.188E+02 0.128E+03 -.457E+02 0.238E+02 -.130E+03 0.532E+01 -.488E+01 0.185E+01 0.212E-03 0.771E-03 -.990E-02 -.564E+02 0.227E+02 0.250E+02 0.630E+02 -.269E+02 -.242E+02 -.671E+01 0.432E+01 -.756E+00 -.305E-03 0.129E-03 -.115E-01 0.403E+02 -.188E+02 0.128E+03 -.457E+02 0.238E+02 -.130E+03 0.532E+01 -.488E+01 0.185E+01 0.151E-03 0.878E-03 -.997E-02 0.490E+02 0.296E+02 0.370E+02 -.556E+02 -.334E+02 -.389E+02 0.666E+01 0.392E+01 0.201E+01 0.180E-03 -.566E-04 -.119E-01 -.357E+02 -.282E+02 0.129E+03 0.419E+02 0.322E+02 -.129E+03 -.624E+01 -.396E+01 0.242E+00 0.322E-03 0.136E-03 -.874E-02 0.490E+02 0.296E+02 0.370E+02 -.556E+02 -.334E+02 -.389E+02 0.666E+01 0.392E+01 0.201E+01 0.179E-03 -.700E-04 -.118E-01 -.357E+02 -.282E+02 0.129E+03 0.419E+02 0.322E+02 -.129E+03 -.624E+01 -.396E+01 0.242E+00 0.310E-03 0.126E-03 -.869E-02 0.241E+02 -.485E+02 -.277E+02 -.262E+02 0.556E+02 0.307E+02 0.205E+01 -.720E+01 -.294E+01 0.349E-03 -.716E-04 -.114E-01 -.132E+02 0.256E+02 0.193E+03 0.140E+02 -.314E+02 -.198E+03 -.924E+00 0.580E+01 0.498E+01 -.371E-03 -.414E-02 -.656E-02 0.241E+02 -.485E+02 -.277E+02 -.262E+02 0.556E+02 0.307E+02 0.205E+01 -.720E+01 -.294E+01 0.348E-03 -.650E-04 -.113E-01 -.132E+02 0.256E+02 0.193E+03 0.140E+02 -.314E+02 -.198E+03 -.924E+00 0.580E+01 0.498E+01 -.418E-03 -.422E-02 -.660E-02 -.500E+02 0.154E+02 -.727E+01 0.568E+02 -.168E+02 0.116E+02 -.683E+01 0.149E+01 -.453E+01 -.199E-03 -.257E-03 -.120E-01 -.573E+01 -.152E+02 0.171E+03 0.305E+01 0.167E+02 -.178E+03 0.245E+01 -.149E+01 0.681E+01 -.294E-02 0.606E-03 -.116E-01 -.500E+02 0.154E+02 -.727E+01 0.568E+02 -.168E+02 0.116E+02 -.683E+01 0.149E+01 -.453E+01 -.218E-03 -.205E-03 -.120E-01 -.573E+01 -.152E+02 0.171E+03 0.305E+01 0.167E+02 -.178E+03 0.245E+01 -.149E+01 0.681E+01 -.300E-02 0.485E-03 -.116E-01 0.496E+01 0.356E+02 0.102E+03 -.516E+01 -.402E+02 -.108E+03 0.609E-01 0.451E+01 0.541E+01 -.794E-04 0.146E-03 -.124E-01 -.429E+02 -.605E+02 0.583E+02 0.470E+02 0.671E+02 -.555E+02 -.406E+01 -.667E+01 -.292E+01 -.411E-03 0.159E-03 -.113E-01 0.496E+01 0.356E+02 0.102E+03 -.516E+01 -.402E+02 -.108E+03 0.609E-01 0.451E+01 0.541E+01 -.569E-04 0.218E-03 -.124E-01 -.429E+02 -.605E+02 0.583E+02 0.470E+02 0.671E+02 -.555E+02 -.406E+01 -.667E+01 -.292E+01 -.419E-03 0.126E-03 -.113E-01 0.208E+02 -.241E+02 -.622E+02 -.228E+02 0.283E+02 0.577E+02 0.202E+01 -.436E+01 0.468E+01 -.473E-04 0.143E-03 -.102E-01 0.310E+02 0.498E+02 -.234E+03 -.347E+02 -.543E+02 0.239E+03 0.368E+01 0.458E+01 -.546E+01 -.228E-02 -.682E-03 -.262E-02 0.208E+02 -.241E+02 -.622E+02 -.228E+02 0.283E+02 0.577E+02 0.202E+01 -.436E+01 0.468E+01 -.489E-04 0.143E-03 -.102E-01 0.310E+02 0.498E+02 -.234E+03 -.347E+02 -.543E+02 0.239E+03 0.368E+01 0.458E+01 -.546E+01 -.228E-02 -.681E-03 -.262E-02 -.380E+02 0.158E+02 -.953E+02 0.431E+02 -.184E+02 0.929E+02 -.522E+01 0.259E+01 0.252E+01 0.229E-03 0.473E-03 -.107E-01 -.747E+02 -.298E+02 -.204E+03 0.816E+02 0.326E+02 0.207E+03 -.696E+01 -.279E+01 -.298E+01 0.978E-03 0.132E-02 -.510E-02 -.380E+02 0.158E+02 -.953E+02 0.431E+02 -.184E+02 0.929E+02 -.522E+01 0.259E+01 0.252E+01 0.227E-03 0.475E-03 -.107E-01 -.747E+02 -.298E+02 -.204E+03 0.816E+02 0.326E+02 0.207E+03 -.696E+01 -.279E+01 -.298E+01 0.977E-03 0.132E-02 -.510E-02 0.326E+02 0.446E+01 -.751E+02 -.376E+02 -.659E+01 0.711E+02 0.502E+01 0.195E+01 0.416E+01 0.882E-05 -.166E-03 -.103E-01 0.720E+02 -.328E+02 -.207E+03 -.786E+02 0.358E+02 0.210E+03 0.675E+01 -.316E+01 -.318E+01 -.262E-03 0.167E-03 -.493E-02 0.326E+02 0.446E+01 -.751E+02 -.376E+02 -.659E+01 0.711E+02 0.502E+01 0.195E+01 0.416E+01 0.650E-05 -.168E-03 -.103E-01 0.720E+02 -.328E+02 -.207E+03 -.786E+02 0.358E+02 0.210E+03 0.675E+01 -.316E+01 -.318E+01 -.260E-03 0.164E-03 -.493E-02 0.697E+01 -.671E+02 -.141E+03 -.782E+01 0.755E+02 0.142E+03 0.924E+00 -.823E+01 -.134E+01 -.154E-04 -.326E-03 -.103E-01 0.138E+02 0.469E+02 -.125E+03 -.156E+02 -.527E+02 0.121E+03 0.183E+01 0.575E+01 0.423E+01 0.560E-03 -.400E-03 -.904E-02 0.697E+01 -.671E+02 -.141E+03 -.782E+01 0.755E+02 0.142E+03 0.924E+00 -.823E+01 -.134E+01 -.165E-04 -.327E-03 -.103E-01 0.138E+02 0.469E+02 -.125E+03 -.156E+02 -.527E+02 0.121E+03 0.183E+01 0.575E+01 0.423E+01 0.557E-03 -.399E-03 -.904E-02 0.692E+02 -.311E+01 -.228E+03 -.758E+02 0.319E+01 0.232E+03 0.666E+01 -.118E+00 -.461E+01 -.860E-03 -.728E-03 0.120E-02 0.371E+02 0.481E+01 -.236E+02 -.436E+02 -.553E+01 0.195E+02 0.644E+01 0.744E+00 0.424E+01 -.299E-03 -.530E-04 -.107E-01 0.692E+02 -.311E+01 -.228E+03 -.758E+02 0.319E+01 0.232E+03 0.666E+01 -.118E+00 -.461E+01 -.859E-03 -.729E-03 0.120E-02 0.371E+02 0.481E+01 -.236E+02 -.436E+02 -.553E+01 0.195E+02 0.644E+01 0.744E+00 0.424E+01 -.301E-03 -.598E-04 -.107E-01 -.678E+02 -.337E+01 -.229E+03 0.743E+02 0.347E+01 0.234E+03 -.658E+01 -.915E-01 -.473E+01 0.163E-02 -.172E-04 0.118E-02 -.339E+02 0.102E+01 -.224E+02 0.400E+02 -.112E+01 0.179E+02 -.598E+01 0.122E+00 0.458E+01 -.217E-03 0.857E-04 -.106E-01 -.678E+02 -.337E+01 -.229E+03 0.743E+02 0.347E+01 0.234E+03 -.658E+01 -.915E-01 -.473E+01 0.163E-02 -.170E-04 0.119E-02 -.339E+02 0.102E+01 -.224E+02 0.400E+02 -.112E+01 0.179E+02 -.598E+01 0.122E+00 0.458E+01 -.218E-03 0.934E-04 -.107E-01 ----------------------------------------------------------------------------------------------- -.957E+01 -.734E+02 -.467E+02 0.118E-11 0.251E-12 -.459E-11 0.956E+01 0.733E+02 0.495E+02 0.991E-02 0.148E-01 -.280E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01781 -0.04040 15.18517 -0.040738 0.042641 -0.079015 3.58743 4.90989 15.18517 -0.040738 0.042641 -0.079015 6.77565 8.94350 21.10550 -0.017375 0.131805 -0.102831 3.17041 3.99321 21.10550 -0.017375 0.131805 -0.102831 3.21605 8.15312 18.37420 -0.130976 -0.130080 0.315514 4.00035 1.80725 12.42245 -0.164371 0.080619 0.044028 6.82129 3.20282 18.37420 -0.130976 -0.130080 0.315514 0.39511 6.75755 12.42245 -0.164371 0.080619 0.044028 0.69023 2.21709 18.73117 0.191943 -0.036142 -0.061753 6.56187 7.76769 12.16988 -0.122450 0.173596 -0.046988 4.29546 7.16739 18.73117 0.191943 -0.036142 -0.061753 2.95663 2.81739 12.16988 -0.122450 0.173596 -0.046988 3.17615 9.18998 19.47948 -0.036915 -0.014043 0.028748 4.04711 0.78928 11.39247 -0.055290 -0.349307 -0.290366 6.78139 4.23968 19.47948 -0.036915 -0.014043 0.028748 0.44188 5.73957 11.39247 -0.055290 -0.349307 -0.290366 3.52970 8.77658 17.09456 0.059689 0.190825 -0.341793 3.69963 1.15938 13.78732 -0.019897 -0.092024 0.165568 7.13494 3.82628 17.09456 0.059689 0.190825 -0.341793 0.09439 6.10968 13.78732 -0.019897 -0.092024 0.165568 1.91460 7.44812 18.34863 -0.031133 -0.071174 -0.049112 5.33027 2.46893 12.56621 0.400085 0.234435 0.015273 5.51984 2.49783 18.34863 -0.031133 -0.071174 -0.049112 1.72504 7.41922 12.56621 0.400085 0.234435 0.015273 1.51084 0.67547 16.40443 0.161812 -0.150192 -0.066512 5.55245 9.16960 14.19354 0.017042 -0.214053 -0.069321 5.11607 5.62577 16.40443 0.161812 -0.150192 -0.066512 1.94721 4.21930 14.19354 0.017042 -0.214053 -0.069321 2.44113 4.95887 17.05259 -0.110128 0.005733 -0.086449 4.92771 4.85444 13.68537 0.158330 0.058732 -0.051288 6.04637 0.00858 17.05259 -0.110128 0.005733 -0.086449 1.32247 9.80474 13.68537 0.158330 0.058732 -0.051288 0.24355 7.84360 15.82041 0.053680 0.083207 0.052942 6.57268 1.94186 14.86214 0.203052 -0.003810 0.280233 3.84879 2.89331 15.82041 0.053680 0.083207 0.052942 2.96745 6.89216 14.86214 0.203052 -0.003810 0.280233 1.05103 0.34084 20.48959 0.106661 0.212777 -0.090658 1.06383 7.67623 22.05491 -0.063063 0.000084 0.132797 4.65626 5.29113 20.48959 0.106661 0.212777 -0.090658 4.66907 2.72594 22.05491 -0.063063 0.000084 0.132797 1.64337 5.20312 20.62518 -0.044456 -0.051154 0.035438 1.84499 2.55095 22.06889 0.039680 -0.002740 -0.058595 5.24861 0.25282 20.62518 -0.044456 -0.051154 0.035438 5.45023 7.50125 22.06889 0.039680 -0.002740 -0.058595 3.18194 5.15810 23.01336 0.040815 -0.002449 0.007455 3.19111 2.76367 19.53110 -0.012404 -0.001074 -0.094167 6.78717 0.20781 23.01336 0.040815 -0.002449 0.007455 6.79634 7.71396 19.53110 -0.012404 -0.001074 -0.094167 1.37109 1.23531 17.18860 -0.010041 0.012945 0.052024 5.78446 8.63346 13.37374 0.045989 0.042859 0.141002 4.97632 6.18560 17.18860 -0.010041 0.012945 0.052024 2.17922 3.68316 13.37374 0.045989 0.042859 0.141002 2.33578 0.15266 16.52664 -0.158078 0.167911 0.012158 4.84895 9.82403 13.93071 -0.095987 0.128803 0.062777 5.94101 5.10295 16.52664 -0.158078 0.167911 0.012158 1.24372 4.87373 13.93071 -0.095987 0.128803 0.062777 1.60356 4.49669 16.81235 0.085927 0.079832 0.144528 5.77716 5.37889 13.64868 -0.096805 0.043382 0.217551 5.20880 9.44699 16.81235 0.085927 0.079832 0.144528 2.17192 0.42859 13.64868 -0.096805 0.043382 0.217551 2.16846 5.83498 17.40322 -0.014872 -0.117496 -0.046219 5.05732 4.10416 13.05017 -0.110144 -0.055175 0.079012 5.77370 0.88469 17.40322 -0.014872 -0.117496 -0.046219 1.45208 9.05445 13.05017 -0.110144 -0.055175 0.079012 1.04707 7.66142 16.33826 0.057794 0.028862 -0.183529 6.24547 2.16218 13.94271 -0.248530 -0.036067 -0.162708 4.65230 2.71112 16.33826 0.057794 0.028862 -0.183529 2.64024 7.11248 13.94271 -0.248530 -0.036067 -0.162708 0.25890 7.19292 15.04793 -0.135030 -0.099701 0.001228 7.04636 2.72818 15.19141 0.123487 -0.159019 -0.159789 3.86414 2.24263 15.04793 -0.135030 -0.099701 0.001228 3.44112 7.67848 15.19141 0.123487 -0.159019 -0.159789 0.75340 1.00409 19.77352 -0.052805 -0.109115 0.132146 0.63579 7.11998 22.74560 0.059064 0.126545 -0.138335 4.35864 5.95439 19.77352 -0.052805 -0.109115 0.132146 4.24103 2.16968 22.74560 0.059064 0.126545 -0.138335 1.89177 9.82278 20.07278 -0.173091 -0.013379 0.085039 1.90198 8.00786 22.44179 -0.023802 0.001513 -0.030972 5.49700 4.87249 20.07278 -0.173091 -0.013379 0.085039 5.50721 3.05757 22.44179 -0.023802 0.001513 -0.030972 0.88819 4.92000 20.01131 -0.021796 -0.183224 0.139727 1.01899 2.92025 22.44178 0.092752 -0.068046 -0.092315 4.49342 -0.03030 20.01131 -0.021796 -0.183224 0.139727 4.62422 7.87055 22.44178 0.092752 -0.068046 -0.092315 1.53160 6.15724 20.77802 0.098412 0.128392 -0.021616 1.56965 1.77437 21.49480 0.030690 -0.021970 0.028592 5.13684 1.20695 20.77802 0.098412 0.128392 -0.021616 5.17488 6.72467 21.49480 0.030690 -0.021970 0.028592 2.39030 5.16928 23.59101 0.078932 -0.049792 0.008449 2.37118 2.67090 18.98150 -0.080344 0.029775 0.104066 5.99554 0.21899 23.59101 0.078932 -0.049792 0.008449 5.97642 7.62119 18.98150 -0.080344 0.029775 0.104066 0.35778 0.21323 23.60657 -0.125276 -0.006153 -0.053293 0.37238 7.70148 18.91887 0.089961 0.032109 0.091326 3.96301 5.16353 23.60657 -0.125276 -0.006153 -0.053293 3.97762 2.75118 18.91887 0.089961 0.032109 0.091326 ----------------------------------------------------------------------------------- total drift: -0.000745 -0.006376 0.009648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6709399545 eV energy without entropy= -501.6137671299 energy(sigma->0) = -501.64235354 d Force = 0.2985408E-01[ 0.283E-01, 0.314E-01] d Energy = 0.2992992E-01-0.758E-04 d Force =-0.1322503E+02[-0.132E+02,-0.133E+02] d Ewald =-0.1322508E+02 0.586E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029930 1 .order -0.029854 -0.031429 -0.028280 (g-gl).g = 0.239E+00 g.g = 0.246E+00 gl.gl = 0.131E+00 g(Force) = 0.246E+00 g(Stress)= 0.000E+00 ortho = 0.286E-02 gamma = 1.81864 trial = 0.12502 opt step = 0.50010 (harmonic = 1.24779) maximal distance =0.02529132 next E = -501.748403 (d E = -0.10739) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2908067E-01 (-0.2148936E+01) number of electron 320.0000009 magnetization augmentation part 24.3481833 magnetization free energy = -0.496730034205E+03 energy without entropy= -0.496681866424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2717843E+00 (-0.5150565E-01) number of electron 320.0000009 magnetization augmentation part 24.1150047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2069 0.2069 free energy = -0.497001818483E+03 energy without entropy= -0.496943605264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2336536E+00 (-0.2377126E-01) number of electron 320.0000009 magnetization augmentation part 24.3648701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5222 0.8940 0.1505 free energy = -0.496768164919E+03 energy without entropy= -0.496724720095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8140389E-02 (-0.2225638E-02) number of electron 320.0000009 magnetization augmentation part 24.2145079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5391 0.9969 0.4868 0.1335 free energy = -0.496776305309E+03 energy without entropy= -0.496711168025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.4686070E-02 (-0.8058491E-02) number of electron 320.0000009 magnetization augmentation part 24.3345050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5148 1.1390 0.6694 0.1462 0.1045 free energy = -0.496780991379E+03 energy without entropy= -0.496737868196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1826851E-02 (-0.9150671E-02) number of electron 320.0000009 magnetization augmentation part 24.3939054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.9919 0.8908 0.4277 0.1306 0.0981 free energy = -0.496779164528E+03 energy without entropy= -0.496749969039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1575131E-01 (-0.8137858E-03) number of electron 320.0000009 magnetization augmentation part 24.3063258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.3197 0.8814 0.8814 0.4504 0.1308 0.0975 free energy = -0.496763413214E+03 energy without entropy= -0.496706478217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8371031E-03 (-0.1861678E-03) number of electron 320.0000009 magnetization augmentation part 24.3330382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 2.3801 0.8895 0.8895 0.7080 0.4437 0.1307 0.0975 free energy = -0.496764250317E+03 energy without entropy= -0.496713052217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5385550E-03 (-0.3132926E-04) number of electron 320.0000009 magnetization augmentation part 24.3000466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 2.3564 1.0307 1.0307 0.8057 0.4691 0.3584 0.1307 0.0975 free energy = -0.496763711762E+03 energy without entropy= -0.496705299082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1073837E-03 (-0.4337262E-05) number of electron 320.0000009 magnetization augmentation part 24.3054371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 2.5213 1.4042 1.4042 0.8668 0.8668 0.5564 0.4273 0.1307 0.0975 free energy = -0.496763604379E+03 energy without entropy= -0.496706160280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1426554E-03 (-0.3336286E-05) number of electron 320.0000009 magnetization augmentation part 24.2990986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 2.5656 1.5740 1.1959 1.0509 1.0509 0.6939 0.5493 0.4184 0.1307 0.0975 free energy = -0.496763747034E+03 energy without entropy= -0.496705104451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1855881E-03 (-0.1660781E-05) number of electron 320.0000009 magnetization augmentation part 24.3115620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 2.5529 2.0204 1.0296 1.0296 0.8403 0.7849 0.7849 0.5303 0.4185 0.0975 0.1307 free energy = -0.496763561446E+03 energy without entropy= -0.496707305904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4140889E-05 (-0.7842061E-06) number of electron 320.0000009 magnetization augmentation part 24.3115620 magnetization free energy = -0.496763565587E+03 energy without entropy= -0.496707148568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2950 2 -41.2950 3 -44.4541 4 -44.4541 5 -99.2746 6 -96.3254 7 -99.2746 8 -96.3256 9 -79.0712 10 -76.1577 11 -79.0712 12 -76.1577 13 -79.1520 14 -75.9416 15 -79.1520 16 -75.9414 17 -78.6204 18 -76.3753 19 -78.6204 20 -76.3754 21 -78.8742 22 -76.3428 23 -78.8742 24 -76.3426 25 -78.1854 26 -76.8485 27 -78.1855 28 -76.8484 29 -78.1366 30 -76.6624 31 -78.1366 32 -76.6624 33 -77.4515 34 -77.4389 35 -77.4515 36 -77.4389 37 -79.9482 38 -81.7725 39 -79.9482 40 -81.7725 41 -79.9960 42 -80.9386 43 -79.9960 44 -80.9386 45 -81.6440 46 -79.5760 47 -81.6440 48 -79.5760 49 -42.1548 50 -39.9067 51 -42.1548 52 -39.9067 53 -41.8357 54 -40.1044 55 -41.8357 56 -40.1043 57 -41.7481 58 -39.9075 59 -41.7481 60 -39.9075 61 -41.9735 62 -40.0294 63 -41.9735 64 -40.0294 65 -41.5723 66 -40.3571 67 -41.5723 68 -40.3572 69 -40.2707 70 -41.3999 71 -40.2706 72 -41.3999 73 -42.8324 74 -45.3341 75 -42.8324 76 -45.3341 77 -42.6615 78 -45.3947 79 -42.6615 80 -45.3947 81 -42.7696 82 -44.8446 83 -42.7696 84 -44.8446 85 -43.8914 86 -43.8740 87 -43.8914 88 -43.8740 89 -45.3536 90 -42.8933 91 -45.3536 92 -42.8933 93 -45.3458 94 -42.7528 95 -45.3458 96 -42.7528 E-fermi : -2.2684 XC(G=0): -4.4186 alpha+bet : -3.1374 Fermi energy: -2.2683799013 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7083 2.00000 2 -27.6956 2.00000 3 -26.4112 2.00000 4 -26.3762 2.00000 5 -26.2425 2.00000 6 -26.2125 2.00000 7 -25.5054 2.00000 8 -25.5016 2.00000 9 -24.9319 2.00000 10 -24.9195 2.00000 11 -24.6972 2.00000 12 -24.6507 2.00000 13 -24.4438 2.00000 14 -24.4210 2.00000 15 -24.2060 2.00000 16 -24.1885 2.00000 17 -23.5696 2.00000 18 -23.5666 2.00000 19 -23.5180 2.00000 20 -23.4651 2.00000 21 -23.4378 2.00000 22 -23.3608 2.00000 23 -22.9244 2.00000 24 -22.8668 2.00000 25 -22.8098 2.00000 26 -22.7960 2.00000 27 -22.1738 2.00000 28 -22.1651 2.00000 29 -22.0272 2.00000 30 -22.0200 2.00000 31 -21.5498 2.00000 32 -21.4415 2.00000 33 -21.3437 2.00000 34 -21.2850 2.00000 35 -20.7343 2.00000 36 -20.7086 2.00000 37 -20.6841 2.00000 38 -20.6701 2.00000 39 -20.5538 2.00000 40 -20.4394 2.00000 41 -14.2688 2.00000 42 -14.2658 2.00000 43 -14.1056 2.00000 44 -14.1045 2.00000 45 -14.0111 2.00000 46 -13.7253 2.00000 47 -13.3456 2.00000 48 -13.3327 2.00000 49 -12.7643 2.00000 50 -12.7321 2.00000 51 -12.6816 2.00000 52 -12.5219 2.00000 53 -12.3043 2.00000 54 -12.0037 2.00000 55 -11.6473 2.00000 56 -11.4516 2.00000 57 -11.3247 2.00000 58 -11.2096 2.00000 59 -11.1317 2.00000 60 -11.0094 2.00000 61 -10.9406 2.00000 62 -10.8819 2.00000 63 -10.8545 2.00000 64 -10.7852 2.00000 65 -10.7180 2.00000 66 -10.7041 2.00000 67 -10.6508 2.00000 68 -10.4681 2.00000 69 -10.3403 2.00000 70 -10.2058 2.00000 71 -10.1780 2.00000 72 -10.0063 2.00000 73 -9.9651 2.00000 74 -9.9452 2.00000 75 -9.9197 2.00000 76 -9.8834 2.00000 77 -9.8296 2.00000 78 -9.7049 2.00000 79 -9.5808 2.00000 80 -9.5752 2.00000 81 -9.4824 2.00000 82 -9.3031 2.00000 83 -9.2613 2.00000 84 -9.1160 2.00000 85 -9.0204 2.00000 86 -8.8649 2.00000 87 -8.7690 2.00000 88 -8.7537 2.00000 89 -8.3483 2.00000 90 -8.3401 2.00000 91 -8.2953 2.00000 92 -8.1584 2.00000 93 -8.1296 2.00000 94 -8.1118 2.00000 95 -7.9898 2.00000 96 -7.9031 2.00000 97 -7.8845 2.00000 98 -7.7909 2.00000 99 -7.7131 2.00000 100 -7.6442 2.00000 101 -7.5681 2.00000 102 -7.5326 2.00000 103 -7.4764 2.00000 104 -7.3561 2.00000 105 -7.3405 2.00000 106 -7.3173 2.00000 107 -7.2836 2.00000 108 -7.2792 2.00000 109 -7.2181 2.00000 110 -7.1463 2.00000 111 -7.1373 2.00000 112 -7.0258 2.00000 113 -6.9799 2.00000 114 -6.9770 2.00000 115 -6.9393 2.00000 116 -6.8737 2.00000 117 -6.8454 2.00000 118 -6.7452 2.00000 119 -6.6654 2.00000 120 -6.6219 2.00000 121 -6.5488 2.00000 122 -6.4854 2.00000 123 -6.4803 2.00000 124 -6.4305 2.00000 125 -6.1700 2.00000 126 -6.0375 2.00000 127 -5.4529 2.00000 128 -5.4441 2.00000 129 -5.3198 2.00000 130 -5.3039 2.00000 131 -5.2128 2.00000 132 -5.2021 2.00000 133 -5.1721 2.00000 134 -5.1465 2.00000 135 -5.0924 2.00000 136 -5.0291 2.00000 137 -4.9154 2.00000 138 -4.7180 2.00000 139 -4.7031 2.00000 140 -4.6669 2.00000 141 -4.6578 2.00000 142 -4.5014 2.00000 143 -4.3604 2.00000 144 -4.2600 2.00000 145 -4.2349 2.00000 146 -4.2224 2.00000 147 -4.1817 2.00000 148 -4.1756 2.00000 149 -4.0867 2.00000 150 -4.0714 2.00000 151 -3.9635 2.00000 152 -3.9629 2.00000 153 -3.5281 2.00000 154 -3.5133 2.00000 155 -2.6572 2.00000 156 -2.6384 2.00000 157 -2.5944 2.00000 158 -2.4657 2.00000 159 -2.4055 1.99989 160 -2.3029 1.67121 161 -2.2809 1.27602 162 -1.3850 0.00000 163 -1.1281 0.00000 164 -0.2835 0.00000 165 0.1086 0.00000 166 0.6656 0.00000 167 0.8928 0.00000 168 0.9843 0.00000 169 1.2724 0.00000 170 1.3895 0.00000 171 1.4668 0.00000 172 2.0217 0.00000 173 2.0233 0.00000 174 2.3172 0.00000 175 2.3738 0.00000 176 2.5862 0.00000 177 2.6067 0.00000 178 2.6891 0.00000 179 3.0451 0.00000 180 3.0766 0.00000 181 3.2450 0.00000 182 3.2456 0.00000 183 3.3412 0.00000 184 3.5027 0.00000 185 3.5766 0.00000 186 3.6485 0.00000 187 3.6905 0.00000 188 3.7160 0.00000 189 3.8675 0.00000 190 3.8974 0.00000 191 4.0236 0.00000 192 4.0380 0.00000 193 4.0500 0.00000 194 4.1715 0.00000 195 4.2881 0.00000 196 4.3027 0.00000 197 4.3455 0.00000 198 4.4153 0.00000 199 4.4285 0.00000 200 4.5021 0.00000 201 4.5876 0.00000 202 4.5922 0.00000 203 4.7389 0.00000 204 4.9398 0.00000 205 4.9613 0.00000 206 5.0140 0.00000 207 5.0203 0.00000 208 5.0368 0.00000 209 5.1296 0.00000 210 5.2171 0.00000 211 5.2451 0.00000 212 5.3108 0.00000 213 5.4298 0.00000 214 5.5033 0.00000 215 5.5629 0.00000 216 5.6090 0.00000 217 5.6414 0.00000 218 5.7099 0.00000 219 5.7153 0.00000 220 5.7405 0.00000 221 5.8157 0.00000 222 5.8297 0.00000 223 5.9251 0.00000 224 5.9885 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7030 2.00000 2 -27.6966 2.00000 3 -26.4020 2.00000 4 -26.3845 2.00000 5 -26.2349 2.00000 6 -26.2198 2.00000 7 -25.5057 2.00000 8 -25.5038 2.00000 9 -24.9286 2.00000 10 -24.9224 2.00000 11 -24.6615 2.00000 12 -24.6384 2.00000 13 -24.4905 2.00000 14 -24.4726 2.00000 15 -24.2231 2.00000 16 -24.2212 2.00000 17 -23.5444 2.00000 18 -23.5420 2.00000 19 -23.4973 2.00000 20 -23.4671 2.00000 21 -23.3870 2.00000 22 -23.3497 2.00000 23 -22.9492 2.00000 24 -22.9231 2.00000 25 -22.7747 2.00000 26 -22.7635 2.00000 27 -22.1708 2.00000 28 -22.1661 2.00000 29 -22.0299 2.00000 30 -22.0261 2.00000 31 -21.5130 2.00000 32 -21.4532 2.00000 33 -21.3390 2.00000 34 -21.3162 2.00000 35 -20.7395 2.00000 36 -20.7231 2.00000 37 -20.6798 2.00000 38 -20.6750 2.00000 39 -20.5103 2.00000 40 -20.4554 2.00000 41 -14.2532 2.00000 42 -14.2510 2.00000 43 -14.1241 2.00000 44 -14.1079 2.00000 45 -14.0449 2.00000 46 -13.9511 2.00000 47 -13.3497 2.00000 48 -13.3422 2.00000 49 -12.8461 2.00000 50 -12.7744 2.00000 51 -12.6174 2.00000 52 -12.4671 2.00000 53 -12.2175 2.00000 54 -11.8802 2.00000 55 -11.5488 2.00000 56 -11.4250 2.00000 57 -11.3748 2.00000 58 -11.3451 2.00000 59 -11.0499 2.00000 60 -11.0431 2.00000 61 -10.9289 2.00000 62 -10.8460 2.00000 63 -10.8282 2.00000 64 -10.7375 2.00000 65 -10.6803 2.00000 66 -10.6534 2.00000 67 -10.5245 2.00000 68 -10.4803 2.00000 69 -10.3224 2.00000 70 -10.2629 2.00000 71 -10.2034 2.00000 72 -10.1540 2.00000 73 -9.9241 2.00000 74 -9.9049 2.00000 75 -9.8809 2.00000 76 -9.8303 2.00000 77 -9.7809 2.00000 78 -9.7353 2.00000 79 -9.6826 2.00000 80 -9.6089 2.00000 81 -9.4018 2.00000 82 -9.2555 2.00000 83 -9.1824 2.00000 84 -9.0713 2.00000 85 -9.0402 2.00000 86 -8.9652 2.00000 87 -8.7868 2.00000 88 -8.7771 2.00000 89 -8.3745 2.00000 90 -8.3437 2.00000 91 -8.2465 2.00000 92 -8.1820 2.00000 93 -8.1185 2.00000 94 -8.1115 2.00000 95 -7.9610 2.00000 96 -7.9108 2.00000 97 -7.8789 2.00000 98 -7.7868 2.00000 99 -7.7390 2.00000 100 -7.7380 2.00000 101 -7.6661 2.00000 102 -7.6340 2.00000 103 -7.4284 2.00000 104 -7.3987 2.00000 105 -7.3508 2.00000 106 -7.3339 2.00000 107 -7.2560 2.00000 108 -7.2297 2.00000 109 -7.1817 2.00000 110 -7.1576 2.00000 111 -7.1464 2.00000 112 -7.1129 2.00000 113 -6.9542 2.00000 114 -6.9241 2.00000 115 -6.8620 2.00000 116 -6.8589 2.00000 117 -6.8375 2.00000 118 -6.7754 2.00000 119 -6.6208 2.00000 120 -6.6179 2.00000 121 -6.5551 2.00000 122 -6.5216 2.00000 123 -6.4734 2.00000 124 -6.4658 2.00000 125 -6.1452 2.00000 126 -6.0595 2.00000 127 -5.5601 2.00000 128 -5.5571 2.00000 129 -5.3810 2.00000 130 -5.3108 2.00000 131 -5.2137 2.00000 132 -5.1984 2.00000 133 -5.1875 2.00000 134 -5.1608 2.00000 135 -5.0472 2.00000 136 -4.9837 2.00000 137 -4.8203 2.00000 138 -4.7752 2.00000 139 -4.7335 2.00000 140 -4.7102 2.00000 141 -4.6276 2.00000 142 -4.5667 2.00000 143 -4.3817 2.00000 144 -4.3257 2.00000 145 -4.2491 2.00000 146 -4.2375 2.00000 147 -4.1672 2.00000 148 -4.1656 2.00000 149 -4.0711 2.00000 150 -4.0607 2.00000 151 -3.9098 2.00000 152 -3.9047 2.00000 153 -3.5354 2.00000 154 -3.5231 2.00000 155 -2.6413 2.00000 156 -2.6087 2.00000 157 -2.4435 2.00000 158 -2.4142 1.99996 159 -2.3064 1.71816 160 -2.2955 1.55680 161 -2.2632 0.88308 162 -1.4104 0.00000 163 -0.9827 0.00000 164 -0.4631 0.00000 165 -0.2956 0.00000 166 0.2134 0.00000 167 0.5347 0.00000 168 1.1494 0.00000 169 1.5172 0.00000 170 1.6750 0.00000 171 1.9415 0.00000 172 1.9571 0.00000 173 2.4939 0.00000 174 2.5090 0.00000 175 2.5422 0.00000 176 2.6324 0.00000 177 2.7954 0.00000 178 2.8694 0.00000 179 2.9484 0.00000 180 3.0016 0.00000 181 3.1644 0.00000 182 3.1763 0.00000 183 3.4697 0.00000 184 3.5060 0.00000 185 3.5853 0.00000 186 3.6422 0.00000 187 3.6695 0.00000 188 3.7794 0.00000 189 3.8310 0.00000 190 3.8410 0.00000 191 3.9414 0.00000 192 4.0561 0.00000 193 4.1040 0.00000 194 4.1571 0.00000 195 4.1824 0.00000 196 4.2416 0.00000 197 4.3441 0.00000 198 4.4157 0.00000 199 4.4276 0.00000 200 4.5282 0.00000 201 4.5698 0.00000 202 4.5868 0.00000 203 4.6726 0.00000 204 4.7303 0.00000 205 4.7537 0.00000 206 4.8025 0.00000 207 4.9004 0.00000 208 5.0407 0.00000 209 5.1727 0.00000 210 5.1969 0.00000 211 5.2958 0.00000 212 5.3055 0.00000 213 5.3433 0.00000 214 5.4111 0.00000 215 5.5381 0.00000 216 5.5941 0.00000 217 5.6247 0.00000 218 5.6554 0.00000 219 5.7338 0.00000 220 5.7711 0.00000 221 5.8127 0.00000 222 5.8985 0.00000 223 5.8996 0.00000 224 6.0255 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7020 2.00000 2 -27.7020 2.00000 3 -26.3952 2.00000 4 -26.3952 2.00000 5 -26.2260 2.00000 6 -26.2260 2.00000 7 -25.5036 2.00000 8 -25.5036 2.00000 9 -24.9258 2.00000 10 -24.9257 2.00000 11 -24.6727 2.00000 12 -24.6727 2.00000 13 -24.4336 2.00000 14 -24.4336 2.00000 15 -24.1980 2.00000 16 -24.1979 2.00000 17 -23.5593 2.00000 18 -23.5593 2.00000 19 -23.5224 2.00000 20 -23.5223 2.00000 21 -23.3745 2.00000 22 -23.3745 2.00000 23 -22.8976 2.00000 24 -22.8976 2.00000 25 -22.8032 2.00000 26 -22.8032 2.00000 27 -22.1696 2.00000 28 -22.1696 2.00000 29 -22.0237 2.00000 30 -22.0236 2.00000 31 -21.4960 2.00000 32 -21.4960 2.00000 33 -21.3176 2.00000 34 -21.3176 2.00000 35 -20.7184 2.00000 36 -20.7184 2.00000 37 -20.6800 2.00000 38 -20.6800 2.00000 39 -20.4928 2.00000 40 -20.4928 2.00000 41 -14.2663 2.00000 42 -14.2663 2.00000 43 -14.1034 2.00000 44 -14.1034 2.00000 45 -13.8865 2.00000 46 -13.8865 2.00000 47 -13.3389 2.00000 48 -13.3389 2.00000 49 -12.7718 2.00000 50 -12.7718 2.00000 51 -12.5496 2.00000 52 -12.5496 2.00000 53 -12.1865 2.00000 54 -12.1865 2.00000 55 -11.5028 2.00000 56 -11.5028 2.00000 57 -11.2501 2.00000 58 -11.2501 2.00000 59 -11.1436 2.00000 60 -11.1436 2.00000 61 -10.9068 2.00000 62 -10.9068 2.00000 63 -10.8050 2.00000 64 -10.8050 2.00000 65 -10.7642 2.00000 66 -10.7642 2.00000 67 -10.4539 2.00000 68 -10.4538 2.00000 69 -10.3497 2.00000 70 -10.3497 2.00000 71 -10.1306 2.00000 72 -10.1306 2.00000 73 -9.9706 2.00000 74 -9.9706 2.00000 75 -9.8704 2.00000 76 -9.8704 2.00000 77 -9.6935 2.00000 78 -9.6935 2.00000 79 -9.5367 2.00000 80 -9.5367 2.00000 81 -9.3892 2.00000 82 -9.3892 2.00000 83 -9.2009 2.00000 84 -9.2009 2.00000 85 -9.0600 2.00000 86 -9.0600 2.00000 87 -8.7732 2.00000 88 -8.7732 2.00000 89 -8.3395 2.00000 90 -8.3395 2.00000 91 -8.1821 2.00000 92 -8.1821 2.00000 93 -8.0058 2.00000 94 -8.0058 2.00000 95 -7.9390 2.00000 96 -7.9390 2.00000 97 -7.7813 2.00000 98 -7.7812 2.00000 99 -7.7081 2.00000 100 -7.7081 2.00000 101 -7.6344 2.00000 102 -7.6344 2.00000 103 -7.4461 2.00000 104 -7.4461 2.00000 105 -7.3691 2.00000 106 -7.3691 2.00000 107 -7.2306 2.00000 108 -7.2306 2.00000 109 -7.2163 2.00000 110 -7.2163 2.00000 111 -7.1346 2.00000 112 -7.1345 2.00000 113 -6.9777 2.00000 114 -6.9777 2.00000 115 -6.8816 2.00000 116 -6.8816 2.00000 117 -6.7814 2.00000 118 -6.7814 2.00000 119 -6.6508 2.00000 120 -6.6508 2.00000 121 -6.5194 2.00000 122 -6.5194 2.00000 123 -6.4037 2.00000 124 -6.4037 2.00000 125 -6.1165 2.00000 126 -6.1165 2.00000 127 -5.4477 2.00000 128 -5.4476 2.00000 129 -5.2912 2.00000 130 -5.2912 2.00000 131 -5.2381 2.00000 132 -5.2380 2.00000 133 -5.1747 2.00000 134 -5.1747 2.00000 135 -5.0800 2.00000 136 -5.0799 2.00000 137 -4.7664 2.00000 138 -4.7664 2.00000 139 -4.6476 2.00000 140 -4.6475 2.00000 141 -4.5954 2.00000 142 -4.5954 2.00000 143 -4.3432 2.00000 144 -4.3432 2.00000 145 -4.2435 2.00000 146 -4.2435 2.00000 147 -4.1754 2.00000 148 -4.1753 2.00000 149 -4.0797 2.00000 150 -4.0797 2.00000 151 -3.9534 2.00000 152 -3.9534 2.00000 153 -3.5198 2.00000 154 -3.5198 2.00000 155 -2.6218 2.00000 156 -2.6218 2.00000 157 -2.4344 2.00000 158 -2.4344 2.00000 159 -2.2964 1.57271 160 -2.2964 1.57263 161 -2.2474 0.55203 162 -2.2474 0.55202 163 -0.2825 0.00000 164 -0.2825 0.00000 165 0.3186 0.00000 166 0.3186 0.00000 167 0.8206 0.00000 168 0.8206 0.00000 169 1.2057 0.00000 170 1.2057 0.00000 171 1.5914 0.00000 172 1.5915 0.00000 173 2.3374 0.00000 174 2.3374 0.00000 175 2.4064 0.00000 176 2.4065 0.00000 177 2.9439 0.00000 178 2.9440 0.00000 179 3.1032 0.00000 180 3.1032 0.00000 181 3.2900 0.00000 182 3.2900 0.00000 183 3.3632 0.00000 184 3.3632 0.00000 185 3.5519 0.00000 186 3.5521 0.00000 187 3.7228 0.00000 188 3.7229 0.00000 189 3.8214 0.00000 190 3.8214 0.00000 191 3.9790 0.00000 192 3.9791 0.00000 193 4.1713 0.00000 194 4.1713 0.00000 195 4.3121 0.00000 196 4.3121 0.00000 197 4.3683 0.00000 198 4.3685 0.00000 199 4.5143 0.00000 200 4.5144 0.00000 201 4.6104 0.00000 202 4.6104 0.00000 203 4.8218 0.00000 204 4.8218 0.00000 205 4.8788 0.00000 206 4.8788 0.00000 207 5.0805 0.00000 208 5.0806 0.00000 209 5.1697 0.00000 210 5.1697 0.00000 211 5.2394 0.00000 212 5.2395 0.00000 213 5.3802 0.00000 214 5.3803 0.00000 215 5.4691 0.00000 216 5.4692 0.00000 217 5.5193 0.00000 218 5.5194 0.00000 219 5.7181 0.00000 220 5.7182 0.00000 221 5.8338 0.00000 222 5.8339 0.00000 223 5.9315 0.00000 224 5.9315 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7018 2.00000 2 -27.6978 2.00000 3 -26.4042 2.00000 4 -26.3811 2.00000 5 -26.2420 2.00000 6 -26.2140 2.00000 7 -25.5056 2.00000 8 -25.5041 2.00000 9 -24.9256 2.00000 10 -24.9254 2.00000 11 -24.6541 2.00000 12 -24.6467 2.00000 13 -24.5166 2.00000 14 -24.4365 2.00000 15 -24.2419 2.00000 16 -24.2104 2.00000 17 -23.5547 2.00000 18 -23.5286 2.00000 19 -23.5024 2.00000 20 -23.4782 2.00000 21 -23.3651 2.00000 22 -23.3591 2.00000 23 -22.9385 2.00000 24 -22.9332 2.00000 25 -22.7743 2.00000 26 -22.7648 2.00000 27 -22.1698 2.00000 28 -22.1669 2.00000 29 -22.0311 2.00000 30 -22.0263 2.00000 31 -21.5007 2.00000 32 -21.4595 2.00000 33 -21.3559 2.00000 34 -21.3027 2.00000 35 -20.7403 2.00000 36 -20.7251 2.00000 37 -20.6829 2.00000 38 -20.6747 2.00000 39 -20.5000 2.00000 40 -20.4613 2.00000 41 -14.2592 2.00000 42 -14.2533 2.00000 43 -14.1266 2.00000 44 -14.0959 2.00000 45 -14.0731 2.00000 46 -13.9161 2.00000 47 -13.3619 2.00000 48 -13.3340 2.00000 49 -12.8434 2.00000 50 -12.7666 2.00000 51 -12.5809 2.00000 52 -12.5681 2.00000 53 -12.1877 2.00000 54 -11.8262 2.00000 55 -11.4685 2.00000 56 -11.4623 2.00000 57 -11.3292 2.00000 58 -11.2726 2.00000 59 -11.2601 2.00000 60 -11.1198 2.00000 61 -10.9272 2.00000 62 -10.9065 2.00000 63 -10.8298 2.00000 64 -10.7707 2.00000 65 -10.6689 2.00000 66 -10.5692 2.00000 67 -10.4510 2.00000 68 -10.4111 2.00000 69 -10.3705 2.00000 70 -10.2736 2.00000 71 -10.1869 2.00000 72 -10.1485 2.00000 73 -9.9131 2.00000 74 -9.9096 2.00000 75 -9.8700 2.00000 76 -9.8565 2.00000 77 -9.8317 2.00000 78 -9.7203 2.00000 79 -9.6525 2.00000 80 -9.4372 2.00000 81 -9.3203 2.00000 82 -9.2973 2.00000 83 -9.2553 2.00000 84 -9.1485 2.00000 85 -9.1256 2.00000 86 -9.0775 2.00000 87 -8.8640 2.00000 88 -8.6872 2.00000 89 -8.3860 2.00000 90 -8.3245 2.00000 91 -8.2658 2.00000 92 -8.1060 2.00000 93 -8.0046 2.00000 94 -7.9938 2.00000 95 -7.9682 2.00000 96 -7.9446 2.00000 97 -7.8222 2.00000 98 -7.8036 2.00000 99 -7.7685 2.00000 100 -7.7435 2.00000 101 -7.6265 2.00000 102 -7.6023 2.00000 103 -7.5320 2.00000 104 -7.4783 2.00000 105 -7.3525 2.00000 106 -7.3494 2.00000 107 -7.2708 2.00000 108 -7.2477 2.00000 109 -7.2077 2.00000 110 -7.1770 2.00000 111 -7.1161 2.00000 112 -7.0695 2.00000 113 -6.9521 2.00000 114 -6.9425 2.00000 115 -6.8896 2.00000 116 -6.8880 2.00000 117 -6.8173 2.00000 118 -6.7639 2.00000 119 -6.6699 2.00000 120 -6.6415 2.00000 121 -6.5652 2.00000 122 -6.5152 2.00000 123 -6.4061 2.00000 124 -6.3699 2.00000 125 -6.1438 2.00000 126 -6.1381 2.00000 127 -5.5716 2.00000 128 -5.5422 2.00000 129 -5.3284 2.00000 130 -5.3117 2.00000 131 -5.2697 2.00000 132 -5.1956 2.00000 133 -5.1844 2.00000 134 -5.1620 2.00000 135 -5.0124 2.00000 136 -4.9863 2.00000 137 -4.8371 2.00000 138 -4.7959 2.00000 139 -4.6977 2.00000 140 -4.6592 2.00000 141 -4.6247 2.00000 142 -4.5663 2.00000 143 -4.4704 2.00000 144 -4.3066 2.00000 145 -4.2517 2.00000 146 -4.2446 2.00000 147 -4.1722 2.00000 148 -4.1633 2.00000 149 -4.0727 2.00000 150 -4.0447 2.00000 151 -3.9228 2.00000 152 -3.8963 2.00000 153 -3.5299 2.00000 154 -3.5216 2.00000 155 -2.6486 2.00000 156 -2.6100 2.00000 157 -2.4429 2.00000 158 -2.4079 1.99992 159 -2.2999 1.62783 160 -2.2992 1.61600 161 -1.9301 0.00000 162 -1.8980 0.00000 163 -0.9357 0.00000 164 -0.7752 0.00000 165 0.1719 0.00000 166 0.2734 0.00000 167 0.9590 0.00000 168 1.0959 0.00000 169 1.6419 0.00000 170 1.6443 0.00000 171 1.8361 0.00000 172 1.9225 0.00000 173 2.0235 0.00000 174 2.1413 0.00000 175 2.4685 0.00000 176 2.5265 0.00000 177 2.6690 0.00000 178 2.8120 0.00000 179 2.8789 0.00000 180 2.9694 0.00000 181 3.3155 0.00000 182 3.3188 0.00000 183 3.4473 0.00000 184 3.4625 0.00000 185 3.6571 0.00000 186 3.7357 0.00000 187 3.7497 0.00000 188 3.7962 0.00000 189 3.8532 0.00000 190 3.8944 0.00000 191 3.9544 0.00000 192 4.0152 0.00000 193 4.0951 0.00000 194 4.1027 0.00000 195 4.2673 0.00000 196 4.3810 0.00000 197 4.4562 0.00000 198 4.4636 0.00000 199 4.5389 0.00000 200 4.5709 0.00000 201 4.6081 0.00000 202 4.7018 0.00000 203 4.7449 0.00000 204 4.7561 0.00000 205 4.8645 0.00000 206 4.9220 0.00000 207 4.9792 0.00000 208 5.0762 0.00000 209 5.1753 0.00000 210 5.2146 0.00000 211 5.2446 0.00000 212 5.2720 0.00000 213 5.3806 0.00000 214 5.4185 0.00000 215 5.4572 0.00000 216 5.5315 0.00000 217 5.5719 0.00000 218 5.6594 0.00000 219 5.6678 0.00000 220 5.7227 0.00000 221 5.8282 0.00000 222 5.8288 0.00000 223 5.8908 0.00000 224 5.9224 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 -0.000 0.000 0.005 -0.000 9.672 30.912 0.001 0.009 -0.000 0.002 0.020 -0.001 0.000 0.001 6.930 0.001 -0.000 10.358 0.001 -0.001 0.002 0.009 0.001 6.930 0.000 0.001 10.357 0.001 -0.000 -0.000 -0.000 0.000 6.930 -0.001 0.001 10.356 0.000 0.002 10.358 0.001 -0.001 14.566 0.002 -0.002 0.005 0.020 0.001 10.357 0.001 0.002 14.565 0.001 -0.000 -0.001 -0.001 0.001 10.356 -0.002 0.001 14.563 -0.001 -0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.006 0.001 0.000 0.006 0.001 0.000 0.000 0.000 -0.000 0.007 -0.000 -0.001 0.008 -0.000 0.000 0.000 0.000 -0.001 0.007 0.000 -0.001 0.009 -0.000 -0.001 -0.000 0.001 -0.000 -0.001 0.001 -0.000 total augmentation occupancy for first ion, spin component: 1 0.890 -0.043 -0.006 -0.030 0.001 0.000 0.004 -0.000 0.008 0.007 -0.003 0.004 0.013 -0.043 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.006 -0.000 0.097 0.002 0.005 -0.011 -0.000 -0.001 -0.005 0.003 0.000 -0.001 -0.003 -0.030 0.001 0.002 0.103 0.002 -0.000 -0.011 -0.000 -0.001 -0.001 0.001 0.009 -0.010 0.001 -0.000 0.005 0.002 0.113 -0.001 -0.000 -0.012 -0.004 -0.001 0.006 -0.017 0.002 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 -0.000 0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.005 -0.001 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.007 -0.000 0.003 -0.001 -0.001 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.000 0.001 0.006 0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.010 0.004 -0.000 -0.001 0.009 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 0.000 0.013 -0.001 -0.003 -0.010 0.002 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289780 Edisp (eV): -4.97877 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78053.08015 77966.76992-84380.92681 -238.09942 1020.43351 412.05237 Hartree 82899.26593 83136.76925-77089.19231 -148.24457 492.18411 222.12385 E(xc) -1468.47323 -1470.87979 -1471.45332 -0.62947 2.97417 0.86319 Local ************************157179.68213 371.82785 -1377.23534 -580.76435 n-local -844.53205 -844.84778 -849.84507 0.64878 5.11623 0.61455 augment 206.20681 214.86769 215.55843 0.85770 -8.97878 -3.50553 Kinetic 6049.83365 6170.64990 6186.24564 13.70821 -133.47902 -49.00545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65729 -6.95859 -5.95418 0.00072 0.31632 0.01400 ------------------------------------------------------------------------------------- Total 3.61725 0.65539 -3.14686 0.06980 1.33120 2.39261 in kB 3.12242 0.56573 -2.71638 0.06025 1.14910 2.06531 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.197E+01 -.460E+01 0.147E+03 0.200E+01 0.445E+01 -.148E+03 -.484E-01 0.210E+00 0.100E+01 -.771E-05 -.108E-03 -.669E-02 -.197E+01 -.460E+01 0.147E+03 0.200E+01 0.445E+01 -.148E+03 -.484E-01 0.210E+00 0.100E+01 0.792E-05 -.340E-03 -.669E-02 -.107E+01 -.109E+01 -.281E+03 0.757E+00 0.142E+01 0.279E+03 0.336E+00 -.195E+00 0.203E+01 -.104E-03 0.671E-04 -.479E-02 -.107E+01 -.109E+01 -.281E+03 0.757E+00 0.142E+01 0.279E+03 0.336E+00 -.195E+00 0.203E+01 -.103E-03 0.540E-04 -.480E-02 0.232E+01 -.123E+02 -.269E+03 -.339E+01 0.127E+02 0.265E+03 0.109E+01 -.343E+00 0.402E+01 0.142E-03 -.635E-04 -.180E-01 0.835E+01 0.900E+01 0.994E+03 -.920E+01 -.982E+01 -.999E+03 0.888E+00 0.736E+00 0.487E+01 0.137E-02 0.404E-03 -.111E-01 0.232E+01 -.123E+02 -.269E+03 -.339E+01 0.127E+02 0.265E+03 0.109E+01 -.343E+00 0.402E+01 0.113E-03 -.166E-03 -.181E-01 0.835E+01 0.900E+01 0.994E+03 -.920E+01 -.982E+01 -.999E+03 0.888E+00 0.736E+00 0.487E+01 0.166E-02 0.321E-03 -.108E-01 -.144E+03 0.128E+03 -.369E+03 0.172E+03 -.154E+03 0.376E+03 -.285E+02 0.254E+02 -.670E+01 -.182E-02 0.212E-03 -.180E-01 0.219E+03 -.170E+03 0.111E+04 -.252E+03 0.202E+03 -.112E+04 0.328E+02 -.313E+02 0.140E+02 0.208E-02 -.298E-02 -.406E-02 -.144E+03 0.128E+03 -.369E+03 0.172E+03 -.154E+03 0.376E+03 -.285E+02 0.254E+02 -.670E+01 -.182E-02 0.203E-03 -.179E-01 0.219E+03 -.170E+03 0.111E+04 -.252E+03 0.202E+03 -.112E+04 0.328E+02 -.313E+02 0.140E+02 0.324E-02 -.459E-02 -.416E-02 0.619E+01 -.141E+03 -.662E+03 -.670E+01 0.166E+03 0.689E+03 0.458E+00 -.255E+02 -.271E+02 0.359E-03 -.154E-02 -.193E-01 -.606E+01 0.217E+03 0.127E+04 0.786E+01 -.254E+03 -.131E+04 -.185E+01 0.365E+02 0.381E+02 0.547E-03 0.541E-02 0.459E-02 0.619E+01 -.141E+03 -.662E+03 -.670E+01 0.166E+03 0.689E+03 0.458E+00 -.255E+02 -.271E+02 0.352E-03 -.165E-02 -.193E-01 -.606E+01 0.217E+03 0.127E+04 0.786E+01 -.254E+03 -.131E+04 -.185E+01 0.365E+02 0.381E+02 0.647E-03 0.362E-02 0.396E-02 -.569E+02 -.112E+03 0.242E+03 0.670E+02 0.131E+03 -.285E+03 -.100E+02 -.189E+02 0.427E+02 0.466E-03 -.575E-03 -.204E-01 0.713E+02 0.118E+03 0.543E+03 -.792E+02 -.134E+03 -.511E+03 0.792E+01 0.158E+02 -.319E+02 0.564E-03 0.212E-02 -.206E-01 -.569E+02 -.112E+03 0.242E+03 0.670E+02 0.131E+03 -.285E+03 -.100E+02 -.189E+02 0.427E+02 0.426E-03 -.886E-03 -.205E-01 0.713E+02 0.118E+03 0.543E+03 -.792E+02 -.134E+03 -.511E+03 0.792E+01 0.158E+02 -.319E+02 0.506E-03 0.150E-02 -.194E-01 0.202E+03 0.109E+03 -.250E+03 -.240E+03 -.131E+03 0.248E+03 0.378E+02 0.225E+02 0.161E+01 0.213E-03 0.105E-02 -.187E-01 -.272E+03 -.987E+02 0.101E+04 0.312E+03 0.117E+03 -.101E+04 -.394E+02 -.177E+02 0.280E+01 -.698E-02 -.369E-02 -.728E-02 0.202E+03 0.109E+03 -.250E+03 -.240E+03 -.131E+03 0.248E+03 0.378E+02 0.225E+02 0.161E+01 0.170E-03 0.104E-02 -.189E-01 -.272E+03 -.987E+02 0.101E+04 0.312E+03 0.117E+03 -.101E+04 -.394E+02 -.177E+02 0.280E+01 -.534E-02 -.268E-02 -.695E-02 -.110E+02 -.262E+02 0.216E+03 -.850E+01 0.266E+02 -.247E+03 0.196E+02 -.594E+00 0.314E+02 0.808E-03 0.945E-03 -.207E-01 0.288E+02 0.445E+02 0.607E+03 -.202E+02 -.522E+02 -.577E+03 -.856E+01 0.748E+01 -.296E+02 0.848E-03 -.446E-03 -.186E-01 -.110E+02 -.262E+02 0.216E+03 -.850E+01 0.266E+02 -.247E+03 0.196E+02 -.594E+00 0.314E+02 0.731E-03 0.538E-03 -.206E-01 0.288E+02 0.445E+02 0.607E+03 -.202E+02 -.522E+02 -.577E+03 -.856E+01 0.748E+01 -.296E+02 0.121E-02 -.146E-02 -.185E-01 -.336E+02 0.378E+02 0.219E+02 0.712E+02 -.537E+02 -.224E+02 -.377E+02 0.159E+02 0.467E+00 -.465E-03 -.102E-02 -.178E-01 0.417E+02 -.622E+02 0.763E+03 -.680E+02 0.712E+02 -.750E+03 0.263E+02 -.889E+01 -.136E+02 0.886E-04 -.349E-02 -.135E-01 -.336E+02 0.378E+02 0.219E+02 0.712E+02 -.537E+02 -.224E+02 -.377E+02 0.159E+02 0.467E+00 -.539E-03 -.644E-03 -.179E-01 0.417E+02 -.622E+02 0.763E+03 -.680E+02 0.712E+02 -.750E+03 0.263E+02 -.889E+01 -.136E+02 0.494E-03 -.245E-02 -.137E-01 0.601E+02 -.611E+01 0.238E+03 -.919E+02 0.256E+02 -.231E+03 0.318E+02 -.194E+02 -.718E+01 0.126E-02 0.148E-02 -.206E-01 -.509E+02 0.905E+01 0.503E+03 0.398E+02 -.381E+02 -.486E+03 0.113E+02 0.290E+02 -.161E+02 0.171E-02 0.808E-03 -.202E-01 0.601E+02 -.611E+01 0.238E+03 -.919E+02 0.256E+02 -.231E+03 0.318E+02 -.194E+02 -.718E+01 0.136E-02 0.138E-02 -.209E-01 -.509E+02 0.905E+01 0.503E+03 0.398E+02 -.381E+02 -.486E+03 0.113E+02 0.290E+02 -.161E+02 0.164E-02 0.778E-03 -.200E-01 0.103E+02 0.163E+02 -.777E+03 -.202E+02 -.205E+02 0.804E+03 0.101E+02 0.437E+01 -.273E+02 0.125E-02 -.130E-02 -.166E-01 -.351E+02 0.566E+01 -.977E+03 0.231E+02 -.560E+00 0.939E+03 0.120E+02 -.506E+01 0.372E+02 -.225E-02 -.938E-03 -.143E-01 0.103E+02 0.163E+02 -.777E+03 -.202E+02 -.205E+02 0.804E+03 0.101E+02 0.437E+01 -.273E+02 0.124E-02 -.136E-02 -.166E-01 -.351E+02 0.566E+01 -.977E+03 0.231E+02 -.560E+00 0.939E+03 0.120E+02 -.506E+01 0.372E+02 -.226E-02 -.941E-03 -.144E-01 -.123E+02 0.426E+01 -.777E+03 0.312E+02 -.254E+02 0.787E+03 -.189E+02 0.212E+02 -.103E+02 0.192E-02 0.615E-03 -.177E-01 -.595E+01 0.593E+01 -.104E+04 0.419E+02 0.105E+01 0.105E+04 -.359E+02 -.695E+01 -.739E+01 -.281E-03 0.728E-03 -.946E-02 -.123E+02 0.426E+01 -.777E+03 0.312E+02 -.254E+02 0.787E+03 -.189E+02 0.212E+02 -.103E+02 0.192E-02 0.678E-03 -.177E-01 -.595E+01 0.593E+01 -.104E+04 0.419E+02 0.105E+01 0.105E+04 -.359E+02 -.695E+01 -.739E+01 -.288E-03 0.730E-03 -.943E-02 0.164E+01 -.306E+02 -.106E+04 -.132E+01 0.344E+02 0.102E+04 -.347E+00 -.378E+01 0.407E+02 0.818E-03 -.166E-02 -.620E-02 -.101E+02 0.103E+02 -.526E+03 0.119E+02 -.131E+02 0.556E+03 -.190E+01 0.282E+01 -.302E+02 -.510E-03 -.284E-03 -.169E-01 0.164E+01 -.306E+02 -.106E+04 -.132E+01 0.344E+02 0.102E+04 -.347E+00 -.378E+01 0.407E+02 0.818E-03 -.164E-02 -.620E-02 -.101E+02 0.103E+02 -.526E+03 0.119E+02 -.131E+02 0.556E+03 -.190E+01 0.282E+01 -.302E+02 -.525E-03 -.256E-03 -.168E-01 -.112E+01 -.379E+02 -.471E+02 -.220E+00 0.429E+02 0.538E+02 0.135E+01 -.494E+01 -.659E+01 -.426E-05 0.999E-04 -.324E-02 0.516E+01 0.285E+02 0.182E+03 -.346E+01 -.325E+02 -.188E+03 -.169E+01 0.394E+01 0.585E+01 0.459E-03 -.203E-03 -.243E-02 -.112E+01 -.379E+02 -.471E+02 -.220E+00 0.429E+02 0.538E+02 0.135E+01 -.494E+01 -.659E+01 -.970E-05 0.647E-04 -.322E-02 0.516E+01 0.285E+02 0.182E+03 -.346E+01 -.325E+02 -.188E+03 -.169E+01 0.394E+01 0.585E+01 0.557E-03 -.393E-03 -.243E-02 -.573E+02 0.226E+02 0.254E+02 0.640E+02 -.268E+02 -.246E+02 -.682E+01 0.430E+01 -.728E+00 0.603E-04 -.247E-05 -.342E-02 0.401E+02 -.184E+02 0.128E+03 -.455E+02 0.233E+02 -.130E+03 0.528E+01 -.486E+01 0.184E+01 0.298E-04 0.257E-03 -.295E-02 -.573E+02 0.226E+02 0.254E+02 0.640E+02 -.268E+02 -.246E+02 -.682E+01 0.430E+01 -.728E+00 0.410E-04 -.797E-04 -.341E-02 0.401E+02 -.184E+02 0.128E+03 -.455E+02 0.233E+02 -.130E+03 0.528E+01 -.486E+01 0.184E+01 0.128E-03 0.157E-04 -.285E-02 0.493E+02 0.307E+02 0.355E+02 -.560E+02 -.346E+02 -.373E+02 0.670E+01 0.402E+01 0.190E+01 -.861E-04 -.179E-03 -.334E-02 -.362E+02 -.278E+02 0.127E+03 0.424E+02 0.318E+02 -.127E+03 -.628E+01 -.394E+01 0.126E+00 0.145E-03 -.484E-04 -.241E-02 0.493E+02 0.307E+02 0.355E+02 -.560E+02 -.346E+02 -.373E+02 0.670E+01 0.402E+01 0.190E+01 -.986E-04 -.112E-03 -.334E-02 -.362E+02 -.278E+02 0.127E+03 0.424E+02 0.318E+02 -.127E+03 -.628E+01 -.394E+01 0.126E+00 0.264E-03 0.135E-03 -.248E-02 0.246E+02 -.487E+02 -.283E+02 -.267E+02 0.560E+02 0.313E+02 0.211E+01 -.725E+01 -.302E+01 0.248E-04 0.264E-04 -.309E-02 -.131E+02 0.259E+02 0.193E+03 0.140E+02 -.318E+02 -.198E+03 -.912E+00 0.587E+01 0.497E+01 -.200E-03 -.117E-02 -.171E-02 0.246E+02 -.487E+02 -.283E+02 -.267E+02 0.560E+02 0.313E+02 0.211E+01 -.725E+01 -.302E+01 0.151E-04 0.722E-04 -.312E-02 -.131E+02 0.259E+02 0.193E+03 0.140E+02 -.318E+02 -.198E+03 -.912E+00 0.587E+01 0.497E+01 -.106E-03 -.943E-03 -.170E-02 -.519E+02 0.141E+02 -.530E+01 0.590E+02 -.155E+02 0.950E+01 -.702E+01 0.139E+01 -.434E+01 -.125E-03 0.156E-03 -.354E-02 -.602E+01 -.141E+02 0.170E+03 0.335E+01 0.156E+02 -.177E+03 0.244E+01 -.139E+01 0.679E+01 -.653E-03 0.171E-03 -.333E-02 -.519E+02 0.141E+02 -.530E+01 0.590E+02 -.155E+02 0.950E+01 -.702E+01 0.139E+01 -.434E+01 -.119E-03 0.134E-03 -.358E-02 -.602E+01 -.141E+02 0.170E+03 0.335E+01 0.156E+02 -.177E+03 0.244E+01 -.139E+01 0.679E+01 -.598E-03 0.196E-03 -.328E-02 0.556E+01 0.346E+02 0.102E+03 -.578E+01 -.391E+02 -.107E+03 0.963E-01 0.443E+01 0.537E+01 0.290E-04 0.998E-04 -.362E-02 -.456E+02 -.602E+02 0.605E+02 0.501E+02 0.668E+02 -.579E+02 -.437E+01 -.663E+01 -.272E+01 0.332E-04 -.490E-04 -.339E-02 0.556E+01 0.346E+02 0.102E+03 -.578E+01 -.391E+02 -.107E+03 0.963E-01 0.443E+01 0.537E+01 0.331E-04 0.601E-04 -.376E-02 -.456E+02 -.602E+02 0.605E+02 0.501E+02 0.668E+02 -.579E+02 -.437E+01 -.663E+01 -.272E+01 0.406E-04 0.728E-05 -.335E-02 0.204E+02 -.236E+02 -.621E+02 -.224E+02 0.278E+02 0.576E+02 0.196E+01 -.432E+01 0.466E+01 0.359E-05 -.337E-04 -.290E-02 0.313E+02 0.502E+02 -.234E+03 -.350E+02 -.547E+02 0.239E+03 0.377E+01 0.462E+01 -.546E+01 -.552E-03 -.227E-03 -.690E-03 0.204E+02 -.236E+02 -.621E+02 -.224E+02 0.278E+02 0.576E+02 0.196E+01 -.432E+01 0.466E+01 0.371E-05 -.473E-04 -.289E-02 0.313E+02 0.502E+02 -.234E+03 -.350E+02 -.547E+02 0.239E+03 0.377E+01 0.462E+01 -.546E+01 -.552E-03 -.226E-03 -.693E-03 -.374E+02 0.157E+02 -.956E+02 0.423E+02 -.182E+02 0.933E+02 -.513E+01 0.256E+01 0.245E+01 -.181E-03 0.101E-03 -.280E-02 -.752E+02 -.289E+02 -.204E+03 0.821E+02 0.316E+02 0.207E+03 -.701E+01 -.271E+01 -.293E+01 0.312E-03 0.228E-03 -.134E-02 -.374E+02 0.157E+02 -.956E+02 0.423E+02 -.182E+02 0.933E+02 -.513E+01 0.256E+01 0.245E+01 -.182E-03 0.869E-04 -.280E-02 -.752E+02 -.289E+02 -.204E+03 0.821E+02 0.316E+02 0.207E+03 -.701E+01 -.271E+01 -.293E+01 0.312E-03 0.227E-03 -.134E-02 0.325E+02 0.502E+01 -.763E+02 -.377E+02 -.720E+01 0.723E+02 0.506E+01 0.202E+01 0.413E+01 0.108E-03 -.131E-04 -.289E-02 0.720E+02 -.327E+02 -.207E+03 -.786E+02 0.358E+02 0.210E+03 0.674E+01 -.316E+01 -.316E+01 0.192E-03 -.313E-04 -.123E-02 0.325E+02 0.502E+01 -.763E+02 -.377E+02 -.720E+01 0.723E+02 0.506E+01 0.202E+01 0.413E+01 0.109E-03 0.172E-05 -.290E-02 0.720E+02 -.327E+02 -.207E+03 -.786E+02 0.358E+02 0.210E+03 0.674E+01 -.316E+01 -.316E+01 0.191E-03 -.303E-04 -.123E-02 0.616E+01 -.675E+02 -.139E+03 -.690E+01 0.757E+02 0.140E+03 0.832E+00 -.821E+01 -.113E+01 0.117E-03 -.158E-03 -.287E-02 0.135E+02 0.469E+02 -.126E+03 -.154E+02 -.527E+02 0.122E+03 0.183E+01 0.575E+01 0.420E+01 -.140E-04 -.651E-04 -.226E-02 0.616E+01 -.675E+02 -.139E+03 -.690E+01 0.757E+02 0.140E+03 0.832E+00 -.821E+01 -.113E+01 0.117E-03 -.150E-03 -.287E-02 0.135E+02 0.469E+02 -.126E+03 -.154E+02 -.527E+02 0.122E+03 0.183E+01 0.575E+01 0.420E+01 -.149E-04 -.688E-04 -.226E-02 0.692E+02 -.228E+01 -.228E+03 -.758E+02 0.226E+01 0.233E+03 0.666E+01 -.248E-01 -.466E+01 -.228E-03 -.288E-03 0.539E-03 0.368E+02 0.489E+01 -.238E+02 -.432E+02 -.563E+01 0.197E+02 0.644E+01 0.767E+00 0.419E+01 -.299E-04 0.406E-05 -.295E-02 0.692E+02 -.228E+01 -.228E+03 -.758E+02 0.226E+01 0.233E+03 0.666E+01 -.248E-01 -.466E+01 -.228E-03 -.286E-03 0.540E-03 0.368E+02 0.489E+01 -.238E+02 -.432E+02 -.563E+01 0.197E+02 0.644E+01 0.767E+00 0.419E+01 -.349E-04 0.917E-05 -.293E-02 -.680E+02 -.324E+01 -.229E+03 0.746E+02 0.331E+01 0.234E+03 -.663E+01 -.657E-01 -.479E+01 0.426E-03 -.143E-04 0.567E-03 -.345E+02 0.106E+01 -.220E+02 0.408E+02 -.119E+01 0.174E+02 -.609E+01 0.138E+00 0.463E+01 0.389E-04 0.286E-04 -.298E-02 -.680E+02 -.324E+01 -.229E+03 0.746E+02 0.331E+01 0.234E+03 -.663E+01 -.657E-01 -.479E+01 0.426E-03 -.158E-04 0.567E-03 -.345E+02 0.106E+01 -.220E+02 0.408E+02 -.119E+01 0.174E+02 -.609E+01 0.138E+00 0.463E+01 0.398E-04 0.224E-04 -.301E-02 ----------------------------------------------------------------------------------------------- -.171E+02 -.710E+02 -.499E+02 0.355E-13 -.183E-12 -.431E-11 0.171E+02 0.710E+02 0.507E+02 0.794E-02 -.151E-01 -.790E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02322 -0.04408 15.18409 -0.004309 0.058175 -0.086263 3.58201 4.90622 15.18409 -0.004309 0.058175 -0.086263 6.77360 8.94558 21.10196 0.013039 0.136775 -0.100018 3.16837 3.99528 21.10196 0.013039 0.136775 -0.100018 3.21425 8.15210 18.38509 0.018984 0.018524 -0.048270 4.00157 1.81308 12.42670 0.031130 -0.075049 -0.022358 6.81949 3.20180 18.38509 0.018984 0.018524 -0.048270 0.39634 6.76338 12.42670 0.031130 -0.075049 -0.022358 0.69835 2.22126 18.73213 0.127669 -0.013734 0.009342 6.56689 7.77158 12.17619 -0.217130 0.274246 -0.064758 4.30359 7.17155 18.73213 0.127669 -0.013734 0.009342 2.96166 2.82129 12.17619 -0.217130 0.274246 -0.064758 3.17187 9.19263 19.48829 -0.047382 -0.091060 0.057953 4.04604 0.78845 11.40125 -0.049675 -0.281870 -0.251021 6.77711 4.24234 19.48829 -0.047382 -0.091060 0.057953 0.44081 5.73874 11.40125 -0.049675 -0.281870 -0.251021 3.52657 8.77987 17.10238 0.018502 0.115244 -0.141039 3.70438 1.16427 13.79273 -0.021040 -0.078626 0.189337 7.13181 3.82958 17.10238 0.018502 0.115244 -0.141039 0.09914 6.11457 13.79273 -0.021040 -0.078626 0.189337 1.91863 7.44131 18.35701 -0.061611 -0.092549 0.019714 5.33761 2.47217 12.56438 0.262080 0.166828 0.029935 5.52387 2.49101 18.35701 -0.061611 -0.092549 0.019714 1.73237 7.42247 12.56438 0.262080 0.166828 0.029935 1.50649 0.67282 16.40548 0.084174 -0.120171 -0.126234 5.54847 9.16926 14.19539 -0.034259 -0.197617 -0.047125 5.11173 5.62312 16.40548 0.084174 -0.120171 -0.126234 1.94323 4.21897 14.19539 -0.034259 -0.197617 -0.047125 2.44478 4.96236 17.04324 -0.044263 -0.073461 -0.061419 4.93051 4.85777 13.68249 0.064999 0.099694 0.075827 6.05002 0.01207 17.04324 -0.044263 -0.073461 -0.061419 1.32528 9.80807 13.68249 0.064999 0.099694 0.075827 0.23576 7.83691 15.82037 0.011800 0.116908 0.011686 6.55895 1.94180 14.86530 0.200052 -0.097990 0.266194 3.84099 2.88662 15.82037 0.011800 0.116908 0.011686 2.95372 6.89209 14.86530 0.200052 -0.097990 0.266194 1.04538 0.34748 20.49037 0.217360 0.169518 -0.150010 1.06119 7.68798 22.05824 -0.004291 0.051986 0.054295 4.65062 5.29778 20.49037 0.217360 0.169518 -0.150010 4.66643 2.73769 22.05824 -0.004291 0.051986 0.054295 1.63601 5.19991 20.63261 0.005421 0.068411 0.111369 1.85499 2.54702 22.06165 0.009826 0.031097 -0.021843 5.24124 0.24962 20.63261 0.005421 0.068411 0.111369 5.46022 7.49731 22.06165 0.009826 0.031097 -0.021843 3.18195 5.16070 23.01259 -0.019161 0.002431 -0.029749 3.19227 2.76598 19.52814 -0.121147 0.007125 0.012827 6.78719 0.21041 23.01259 -0.019161 0.002431 -0.029749 6.79751 7.71628 19.52814 -0.121147 0.007125 0.012827 1.36949 1.23484 17.18726 -0.018713 0.043116 0.080429 5.78172 8.63060 13.37890 0.040028 0.047595 0.099806 4.97472 6.18513 17.18726 -0.018713 0.043116 0.080429 2.17648 3.68031 13.37890 0.040028 0.047595 0.099806 2.33555 0.15981 16.52231 -0.071205 0.103437 0.029560 4.84448 9.82541 13.93304 -0.062291 0.099734 0.060400 5.94078 5.11011 16.52231 -0.071205 0.103437 0.029560 1.23924 4.87511 13.93304 -0.062291 0.099734 0.060400 1.60995 4.49116 16.81990 0.004090 0.037062 0.112257 5.78304 5.37644 13.66131 -0.076519 0.037544 0.163914 5.21518 9.44146 16.81990 0.004090 0.037062 0.112257 2.17780 0.42614 13.66131 -0.076519 0.037544 0.163914 2.16859 5.83197 17.39939 -0.036460 -0.006509 -0.017324 5.05871 4.10359 13.05396 -0.059609 -0.081064 0.020275 5.77382 0.88168 17.39939 -0.036460 -0.006509 -0.017324 1.45348 9.05389 13.05396 -0.059609 -0.081064 0.020275 1.05644 7.66802 16.31298 0.109895 0.001655 -0.160753 6.23195 2.14971 13.94224 -0.242395 -0.001311 -0.177363 4.66167 2.71772 16.31298 0.109895 0.001655 -0.160753 2.62671 7.10000 13.94224 -0.242395 -0.001311 -0.177363 0.24614 7.19017 15.04180 -0.124302 -0.093065 0.030393 7.06533 2.71658 15.16710 0.157895 -0.080245 -0.133741 3.85137 2.23987 15.04180 -0.124302 -0.093065 0.030393 3.46009 7.66687 15.16710 0.157895 -0.080245 -0.133741 0.75400 1.01138 19.77047 -0.052239 -0.116888 0.148740 0.62733 7.13181 22.74240 0.059794 0.084594 -0.073357 4.35923 5.96167 19.77047 -0.052239 -0.116888 0.148740 4.23257 2.18152 22.74240 0.059794 0.084594 -0.073357 1.89011 9.82521 20.07531 -0.266087 0.028442 0.125488 1.90642 8.00899 22.43968 -0.070008 -0.023722 -0.023864 5.49534 4.87492 20.07531 -0.266087 0.028442 0.125488 5.51165 3.05870 22.43968 -0.070008 -0.023722 -0.023864 0.88016 4.90870 20.02608 -0.080372 -0.169172 0.084534 1.02845 2.91751 22.43373 0.113208 -0.088198 -0.100621 4.48539 -0.04159 20.02608 -0.080372 -0.169172 0.084534 4.63369 7.86781 22.43373 0.113208 -0.088198 -0.100621 1.53415 6.16071 20.76234 0.099917 0.013970 -0.046165 1.57999 1.76856 21.48965 0.010920 -0.034311 0.014802 5.13939 1.21042 20.76234 0.099917 0.013970 -0.046165 5.18522 6.71885 21.48965 0.010920 -0.034311 0.014802 2.39413 5.16028 23.59388 0.026418 -0.044715 0.010735 2.36940 2.66971 18.98234 -0.052628 0.032698 0.092008 5.99936 0.20999 23.59388 0.026418 -0.044715 0.010735 5.97464 7.62001 18.98234 -0.052628 0.032698 0.092008 0.35491 0.21233 23.60577 -0.021146 -0.009148 -0.012503 0.37230 7.70189 18.92057 0.171040 0.023666 -0.016021 3.96014 5.16263 23.60577 -0.021146 -0.009148 -0.012503 3.97753 2.75160 18.92057 0.171040 0.023666 -0.016021 ----------------------------------------------------------------------------------- total drift: -0.002780 -0.002165 0.010147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7423309349 eV energy without entropy= -501.6859139158 energy(sigma->0) = -501.71412243 d Force = 0.7129021E-01[ 0.577E-01, 0.848E-01] d Energy = 0.7139098E-01-0.101E-03 d Force =-0.3897446E+02[-0.384E+02,-0.395E+02] d Ewald =-0.3897546E+02 0.100E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9704416E-01 (-0.8600729E+01) number of electron 320.0000008 magnetization augmentation part 24.3704433 magnetization free energy = -0.496666517288E+03 energy without entropy= -0.496626595135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6950773E+00 (-0.2016688E+00) number of electron 320.0000008 magnetization augmentation part 23.8676642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1611 0.1611 free energy = -0.497361594634E+03 energy without entropy= -0.497314329961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5156167E+00 (-0.9141605E-01) number of electron 320.0000008 magnetization augmentation part 24.4208086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4968 0.8783 0.1153 free energy = -0.496845977940E+03 energy without entropy= -0.496824402899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3776535E-01 (-0.6650952E-02) number of electron 320.0000008 magnetization augmentation part 24.3026457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7491 0.1145 1.3226 0.8101 free energy = -0.496808212591E+03 energy without entropy= -0.496750358182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4075601E-02 (-0.4210208E-02) number of electron 320.0000008 magnetization augmentation part 24.3607138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7989 1.7291 0.8952 0.1142 0.4572 free energy = -0.496812288193E+03 energy without entropy= -0.496772779259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.4192423E-01 (-0.2884103E-01) number of electron 320.0000008 magnetization augmentation part 24.2371886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 2.0936 0.9492 0.5826 0.1148 0.1032 free energy = -0.496854212427E+03 energy without entropy= -0.496808671125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.4847927E-01 (-0.3159999E-02) number of electron 320.0000008 magnetization augmentation part 24.3096385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 2.3470 0.9471 0.9471 0.5692 0.1150 0.1043 free energy = -0.496805733161E+03 energy without entropy= -0.496750692141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4054452E-03 (-0.2164217E-03) number of electron 320.0000008 magnetization augmentation part 24.3019217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 2.3457 1.1007 1.1007 0.7048 0.6012 0.1150 0.1044 free energy = -0.496806138606E+03 energy without entropy= -0.496749200771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1557286E-03 (-0.5817415E-04) number of electron 320.0000008 magnetization augmentation part 24.3245581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 2.5068 1.3675 1.3675 0.7610 0.6514 0.6514 0.1150 0.1044 free energy = -0.496806294335E+03 energy without entropy= -0.496754307430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4251397E-03 (-0.4794775E-04) number of electron 320.0000008 magnetization augmentation part 24.2877636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 2.5768 1.6840 1.1964 0.8328 0.8328 0.5624 0.3434 0.1150 0.1044 free energy = -0.496806719474E+03 energy without entropy= -0.496747024113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6601214E-03 (-0.7522466E-05) number of electron 320.0000008 magnetization augmentation part 24.3067458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 2.5570 1.9434 0.9916 0.9916 0.8641 0.8641 0.5005 0.4772 0.1150 0.1044 free energy = -0.496806059353E+03 energy without entropy= -0.496749916596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7444651E-05 (-0.3358644E-05) number of electron 320.0000008 magnetization augmentation part 24.3067458 magnetization free energy = -0.496806051908E+03 energy without entropy= -0.496750241408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2812 2 -41.2812 3 -44.4311 4 -44.4311 5 -99.2775 6 -96.3195 7 -99.2775 8 -96.3195 9 -79.1038 10 -76.1776 11 -79.1038 12 -76.1776 13 -79.2184 14 -75.8928 15 -79.2184 16 -75.8928 17 -78.4959 18 -76.3937 19 -78.4958 20 -76.3936 21 -78.9114 22 -76.3181 23 -78.9114 24 -76.3182 25 -78.1757 26 -76.8587 27 -78.1757 28 -76.8588 29 -78.1350 30 -76.6510 31 -78.1350 32 -76.6510 33 -77.3796 34 -77.4129 35 -77.3796 36 -77.4129 37 -79.9254 38 -81.7435 39 -79.9254 40 -81.7435 41 -80.0160 42 -80.9503 43 -80.0160 44 -80.9503 45 -81.6492 46 -79.5698 47 -81.6492 48 -79.5698 49 -42.1709 50 -39.9434 51 -42.1709 52 -39.9435 53 -41.8549 54 -40.0785 55 -41.8549 56 -40.0783 57 -41.7633 58 -39.9204 59 -41.7633 60 -39.9204 61 -42.0326 62 -40.0382 63 -42.0327 64 -40.0381 65 -41.4855 66 -40.3021 67 -41.4854 68 -40.3021 69 -40.1562 70 -41.3368 71 -40.1561 72 -41.3369 73 -42.7863 74 -45.3625 75 -42.7863 76 -45.3625 77 -42.5904 78 -45.3678 79 -42.5904 80 -45.3678 81 -42.8170 82 -44.8487 83 -42.8170 84 -44.8487 85 -43.8425 86 -43.8627 87 -43.8425 88 -43.8627 89 -45.3794 90 -42.8634 91 -45.3794 92 -42.8635 93 -45.4098 94 -42.8379 95 -45.4098 96 -42.8378 E-fermi : -2.2513 XC(G=0): -4.4139 alpha+bet : -3.1374 Fermi energy: -2.2513468926 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6772 2.00000 2 -27.6640 2.00000 3 -26.4057 2.00000 4 -26.3603 2.00000 5 -26.2775 2.00000 6 -26.2369 2.00000 7 -25.5156 2.00000 8 -25.5119 2.00000 9 -24.9198 2.00000 10 -24.9070 2.00000 11 -24.7020 2.00000 12 -24.6537 2.00000 13 -24.4143 2.00000 14 -24.3796 2.00000 15 -24.2175 2.00000 16 -24.2026 2.00000 17 -23.6026 2.00000 18 -23.5891 2.00000 19 -23.5142 2.00000 20 -23.4145 2.00000 21 -23.3825 2.00000 22 -23.3221 2.00000 23 -22.9337 2.00000 24 -22.8677 2.00000 25 -22.8357 2.00000 26 -22.8253 2.00000 27 -22.1275 2.00000 28 -22.1138 2.00000 29 -21.9739 2.00000 30 -21.9644 2.00000 31 -21.5609 2.00000 32 -21.4421 2.00000 33 -21.3360 2.00000 34 -21.2774 2.00000 35 -20.7939 2.00000 36 -20.7339 2.00000 37 -20.6191 2.00000 38 -20.6115 2.00000 39 -20.5323 2.00000 40 -20.4377 2.00000 41 -14.3115 2.00000 42 -14.3069 2.00000 43 -14.0992 2.00000 44 -14.0974 2.00000 45 -14.0352 2.00000 46 -13.7670 2.00000 47 -13.3588 2.00000 48 -13.3456 2.00000 49 -12.7738 2.00000 50 -12.7626 2.00000 51 -12.7124 2.00000 52 -12.5670 2.00000 53 -12.3177 2.00000 54 -11.9792 2.00000 55 -11.6528 2.00000 56 -11.4361 2.00000 57 -11.3207 2.00000 58 -11.2174 2.00000 59 -11.1312 2.00000 60 -11.0042 2.00000 61 -10.9457 2.00000 62 -10.8872 2.00000 63 -10.8533 2.00000 64 -10.7827 2.00000 65 -10.7023 2.00000 66 -10.6875 2.00000 67 -10.6436 2.00000 68 -10.4267 2.00000 69 -10.3274 2.00000 70 -10.2147 2.00000 71 -10.1656 2.00000 72 -9.9950 2.00000 73 -9.9443 2.00000 74 -9.9404 2.00000 75 -9.9039 2.00000 76 -9.8229 2.00000 77 -9.8204 2.00000 78 -9.6980 2.00000 79 -9.5969 2.00000 80 -9.5760 2.00000 81 -9.4807 2.00000 82 -9.3260 2.00000 83 -9.2565 2.00000 84 -9.0985 2.00000 85 -8.9949 2.00000 86 -8.8878 2.00000 87 -8.7637 2.00000 88 -8.7604 2.00000 89 -8.3460 2.00000 90 -8.3406 2.00000 91 -8.2801 2.00000 92 -8.1513 2.00000 93 -8.1461 2.00000 94 -8.1016 2.00000 95 -7.9657 2.00000 96 -7.9185 2.00000 97 -7.8877 2.00000 98 -7.7800 2.00000 99 -7.7201 2.00000 100 -7.6421 2.00000 101 -7.5685 2.00000 102 -7.5221 2.00000 103 -7.4688 2.00000 104 -7.3586 2.00000 105 -7.3384 2.00000 106 -7.3177 2.00000 107 -7.2674 2.00000 108 -7.2545 2.00000 109 -7.2083 2.00000 110 -7.1339 2.00000 111 -7.1077 2.00000 112 -7.0189 2.00000 113 -6.9662 2.00000 114 -6.9345 2.00000 115 -6.9117 2.00000 116 -6.8676 2.00000 117 -6.8630 2.00000 118 -6.7542 2.00000 119 -6.6332 2.00000 120 -6.5942 2.00000 121 -6.5445 2.00000 122 -6.4835 2.00000 123 -6.4559 2.00000 124 -6.4050 2.00000 125 -6.1460 2.00000 126 -6.0090 2.00000 127 -5.4965 2.00000 128 -5.4903 2.00000 129 -5.2840 2.00000 130 -5.2654 2.00000 131 -5.1807 2.00000 132 -5.1701 2.00000 133 -5.1343 2.00000 134 -5.0944 2.00000 135 -5.0842 2.00000 136 -5.0329 2.00000 137 -4.8862 2.00000 138 -4.6991 2.00000 139 -4.6983 2.00000 140 -4.6761 2.00000 141 -4.6447 2.00000 142 -4.5093 2.00000 143 -4.3423 2.00000 144 -4.2426 2.00000 145 -4.2220 2.00000 146 -4.2196 2.00000 147 -4.1789 2.00000 148 -4.1684 2.00000 149 -4.0815 2.00000 150 -4.0578 2.00000 151 -3.9671 2.00000 152 -3.9643 2.00000 153 -3.5294 2.00000 154 -3.5116 2.00000 155 -2.6765 2.00000 156 -2.6202 2.00000 157 -2.6107 2.00000 158 -2.4514 2.00000 159 -2.3925 1.99993 160 -2.2858 1.66979 161 -2.2662 1.32503 162 -1.3798 0.00000 163 -1.0936 0.00000 164 -0.3045 0.00000 165 0.1279 0.00000 166 0.6387 0.00000 167 0.9082 0.00000 168 1.0123 0.00000 169 1.2714 0.00000 170 1.3781 0.00000 171 1.4717 0.00000 172 2.0165 0.00000 173 2.0311 0.00000 174 2.3146 0.00000 175 2.3573 0.00000 176 2.5904 0.00000 177 2.5988 0.00000 178 2.6641 0.00000 179 3.0289 0.00000 180 3.0648 0.00000 181 3.2519 0.00000 182 3.2566 0.00000 183 3.3012 0.00000 184 3.5072 0.00000 185 3.5696 0.00000 186 3.6510 0.00000 187 3.6728 0.00000 188 3.6764 0.00000 189 3.8471 0.00000 190 3.8819 0.00000 191 3.9867 0.00000 192 4.0181 0.00000 193 4.0525 0.00000 194 4.1508 0.00000 195 4.2736 0.00000 196 4.3078 0.00000 197 4.3245 0.00000 198 4.4302 0.00000 199 4.4436 0.00000 200 4.5235 0.00000 201 4.5637 0.00000 202 4.5806 0.00000 203 4.7167 0.00000 204 4.9494 0.00000 205 4.9520 0.00000 206 5.0205 0.00000 207 5.0265 0.00000 208 5.0432 0.00000 209 5.1668 0.00000 210 5.2073 0.00000 211 5.2502 0.00000 212 5.3239 0.00000 213 5.4223 0.00000 214 5.5089 0.00000 215 5.5603 0.00000 216 5.6124 0.00000 217 5.6388 0.00000 218 5.7023 0.00000 219 5.7113 0.00000 220 5.7182 0.00000 221 5.8206 0.00000 222 5.8354 0.00000 223 5.9380 0.00000 224 5.9874 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6716 2.00000 2 -27.6649 2.00000 3 -26.3952 2.00000 4 -26.3729 2.00000 5 -26.2655 2.00000 6 -26.2456 2.00000 7 -25.5161 2.00000 8 -25.5142 2.00000 9 -24.9164 2.00000 10 -24.9100 2.00000 11 -24.6693 2.00000 12 -24.6462 2.00000 13 -24.4642 2.00000 14 -24.4371 2.00000 15 -24.2362 2.00000 16 -24.2288 2.00000 17 -23.5584 2.00000 18 -23.5176 2.00000 19 -23.5062 2.00000 20 -23.4344 2.00000 21 -23.3409 2.00000 22 -23.3134 2.00000 23 -22.9742 2.00000 24 -22.9445 2.00000 25 -22.7901 2.00000 26 -22.7782 2.00000 27 -22.1232 2.00000 28 -22.1160 2.00000 29 -21.9766 2.00000 30 -21.9715 2.00000 31 -21.5236 2.00000 32 -21.4592 2.00000 33 -21.3286 2.00000 34 -21.3051 2.00000 35 -20.7870 2.00000 36 -20.7565 2.00000 37 -20.6150 2.00000 38 -20.6122 2.00000 39 -20.4988 2.00000 40 -20.4519 2.00000 41 -14.2950 2.00000 42 -14.2923 2.00000 43 -14.1328 2.00000 44 -14.1044 2.00000 45 -14.0618 2.00000 46 -13.9905 2.00000 47 -13.3628 2.00000 48 -13.3555 2.00000 49 -12.8769 2.00000 50 -12.8125 2.00000 51 -12.6394 2.00000 52 -12.4852 2.00000 53 -12.2197 2.00000 54 -11.8665 2.00000 55 -11.5452 2.00000 56 -11.4111 2.00000 57 -11.3697 2.00000 58 -11.3440 2.00000 59 -11.0549 2.00000 60 -11.0532 2.00000 61 -10.9073 2.00000 62 -10.8431 2.00000 63 -10.8216 2.00000 64 -10.7330 2.00000 65 -10.6712 2.00000 66 -10.6457 2.00000 67 -10.5294 2.00000 68 -10.4655 2.00000 69 -10.3047 2.00000 70 -10.2716 2.00000 71 -10.1867 2.00000 72 -10.1208 2.00000 73 -9.8979 2.00000 74 -9.8948 2.00000 75 -9.8270 2.00000 76 -9.8041 2.00000 77 -9.7635 2.00000 78 -9.7349 2.00000 79 -9.6962 2.00000 80 -9.6376 2.00000 81 -9.3935 2.00000 82 -9.2473 2.00000 83 -9.2072 2.00000 84 -9.0529 2.00000 85 -9.0245 2.00000 86 -8.9859 2.00000 87 -8.7820 2.00000 88 -8.7775 2.00000 89 -8.3697 2.00000 90 -8.3446 2.00000 91 -8.2327 2.00000 92 -8.1761 2.00000 93 -8.1248 2.00000 94 -8.1046 2.00000 95 -7.9676 2.00000 96 -7.9173 2.00000 97 -7.8785 2.00000 98 -7.7935 2.00000 99 -7.7357 2.00000 100 -7.7346 2.00000 101 -7.6506 2.00000 102 -7.6343 2.00000 103 -7.4253 2.00000 104 -7.4012 2.00000 105 -7.3454 2.00000 106 -7.3265 2.00000 107 -7.2394 2.00000 108 -7.2128 2.00000 109 -7.1695 2.00000 110 -7.1415 2.00000 111 -7.1179 2.00000 112 -7.0834 2.00000 113 -6.9288 2.00000 114 -6.9111 2.00000 115 -6.8617 2.00000 116 -6.8540 2.00000 117 -6.8425 2.00000 118 -6.7789 2.00000 119 -6.5952 2.00000 120 -6.5932 2.00000 121 -6.5495 2.00000 122 -6.5168 2.00000 123 -6.4420 2.00000 124 -6.4318 2.00000 125 -6.1148 2.00000 126 -6.0271 2.00000 127 -5.6097 2.00000 128 -5.6073 2.00000 129 -5.3631 2.00000 130 -5.2830 2.00000 131 -5.1931 2.00000 132 -5.1587 2.00000 133 -5.1522 2.00000 134 -5.1225 2.00000 135 -5.0235 2.00000 136 -4.9576 2.00000 137 -4.8080 2.00000 138 -4.7599 2.00000 139 -4.7300 2.00000 140 -4.7134 2.00000 141 -4.6263 2.00000 142 -4.5683 2.00000 143 -4.3722 2.00000 144 -4.3186 2.00000 145 -4.2279 2.00000 146 -4.2186 2.00000 147 -4.1579 2.00000 148 -4.1487 2.00000 149 -4.0631 2.00000 150 -4.0492 2.00000 151 -3.9187 2.00000 152 -3.9155 2.00000 153 -3.5333 2.00000 154 -3.5197 2.00000 155 -2.6600 2.00000 156 -2.6261 2.00000 157 -2.4304 2.00000 158 -2.4014 1.99998 159 -2.2890 1.71261 160 -2.2793 1.57038 161 -2.2443 0.84182 162 -1.3909 0.00000 163 -0.9617 0.00000 164 -0.4570 0.00000 165 -0.2994 0.00000 166 0.2426 0.00000 167 0.5270 0.00000 168 1.1314 0.00000 169 1.5071 0.00000 170 1.6630 0.00000 171 1.9399 0.00000 172 1.9532 0.00000 173 2.4671 0.00000 174 2.4986 0.00000 175 2.5241 0.00000 176 2.6415 0.00000 177 2.7744 0.00000 178 2.8434 0.00000 179 2.9610 0.00000 180 2.9906 0.00000 181 3.1757 0.00000 182 3.1833 0.00000 183 3.4607 0.00000 184 3.5064 0.00000 185 3.5728 0.00000 186 3.6451 0.00000 187 3.6654 0.00000 188 3.7707 0.00000 189 3.8041 0.00000 190 3.8114 0.00000 191 3.9389 0.00000 192 4.0463 0.00000 193 4.0755 0.00000 194 4.1692 0.00000 195 4.1750 0.00000 196 4.2345 0.00000 197 4.3336 0.00000 198 4.4082 0.00000 199 4.4358 0.00000 200 4.5242 0.00000 201 4.5766 0.00000 202 4.5825 0.00000 203 4.6638 0.00000 204 4.7410 0.00000 205 4.7480 0.00000 206 4.8053 0.00000 207 4.8878 0.00000 208 5.0416 0.00000 209 5.1760 0.00000 210 5.1774 0.00000 211 5.2934 0.00000 212 5.3058 0.00000 213 5.3407 0.00000 214 5.4183 0.00000 215 5.5420 0.00000 216 5.5821 0.00000 217 5.6221 0.00000 218 5.6541 0.00000 219 5.7351 0.00000 220 5.7575 0.00000 221 5.8280 0.00000 222 5.9035 0.00000 223 5.9100 0.00000 224 6.0454 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6707 2.00000 2 -27.6706 2.00000 3 -26.3865 2.00000 4 -26.3865 2.00000 5 -26.2537 2.00000 6 -26.2537 2.00000 7 -25.5139 2.00000 8 -25.5139 2.00000 9 -24.9134 2.00000 10 -24.9134 2.00000 11 -24.6765 2.00000 12 -24.6765 2.00000 13 -24.3986 2.00000 14 -24.3986 2.00000 15 -24.2109 2.00000 16 -24.2108 2.00000 17 -23.5920 2.00000 18 -23.5920 2.00000 19 -23.4886 2.00000 20 -23.4886 2.00000 21 -23.3285 2.00000 22 -23.3285 2.00000 23 -22.9029 2.00000 24 -22.9029 2.00000 25 -22.8306 2.00000 26 -22.8306 2.00000 27 -22.1211 2.00000 28 -22.1211 2.00000 29 -21.9691 2.00000 30 -21.9691 2.00000 31 -21.5021 2.00000 32 -21.5021 2.00000 33 -21.3105 2.00000 34 -21.3105 2.00000 35 -20.7606 2.00000 36 -20.7606 2.00000 37 -20.6144 2.00000 38 -20.6144 2.00000 39 -20.4842 2.00000 40 -20.4842 2.00000 41 -14.3078 2.00000 42 -14.3078 2.00000 43 -14.0950 2.00000 44 -14.0950 2.00000 45 -13.9199 2.00000 46 -13.9199 2.00000 47 -13.3520 2.00000 48 -13.3520 2.00000 49 -12.7975 2.00000 50 -12.7975 2.00000 51 -12.5853 2.00000 52 -12.5853 2.00000 53 -12.1838 2.00000 54 -12.1838 2.00000 55 -11.5010 2.00000 56 -11.5010 2.00000 57 -11.2447 2.00000 58 -11.2447 2.00000 59 -11.1406 2.00000 60 -11.1406 2.00000 61 -10.8999 2.00000 62 -10.8999 2.00000 63 -10.8016 2.00000 64 -10.8016 2.00000 65 -10.7610 2.00000 66 -10.7610 2.00000 67 -10.4344 2.00000 68 -10.4344 2.00000 69 -10.3375 2.00000 70 -10.3375 2.00000 71 -10.1385 2.00000 72 -10.1385 2.00000 73 -9.9363 2.00000 74 -9.9363 2.00000 75 -9.8250 2.00000 76 -9.8250 2.00000 77 -9.6916 2.00000 78 -9.6916 2.00000 79 -9.5622 2.00000 80 -9.5622 2.00000 81 -9.3759 2.00000 82 -9.3759 2.00000 83 -9.2217 2.00000 84 -9.2216 2.00000 85 -9.0410 2.00000 86 -9.0410 2.00000 87 -8.7717 2.00000 88 -8.7717 2.00000 89 -8.3392 2.00000 90 -8.3392 2.00000 91 -8.1678 2.00000 92 -8.1678 2.00000 93 -8.0148 2.00000 94 -8.0148 2.00000 95 -7.9496 2.00000 96 -7.9496 2.00000 97 -7.7693 2.00000 98 -7.7693 2.00000 99 -7.7009 2.00000 100 -7.7009 2.00000 101 -7.6317 2.00000 102 -7.6317 2.00000 103 -7.4431 2.00000 104 -7.4431 2.00000 105 -7.3508 2.00000 106 -7.3508 2.00000 107 -7.2382 2.00000 108 -7.2382 2.00000 109 -7.1986 2.00000 110 -7.1985 2.00000 111 -7.1166 2.00000 112 -7.1166 2.00000 113 -6.9390 2.00000 114 -6.9390 2.00000 115 -6.8763 2.00000 116 -6.8763 2.00000 117 -6.7862 2.00000 118 -6.7862 2.00000 119 -6.6272 2.00000 120 -6.6272 2.00000 121 -6.5166 2.00000 122 -6.5166 2.00000 123 -6.3733 2.00000 124 -6.3732 2.00000 125 -6.0933 2.00000 126 -6.0933 2.00000 127 -5.4945 2.00000 128 -5.4945 2.00000 129 -5.2565 2.00000 130 -5.2565 2.00000 131 -5.1994 2.00000 132 -5.1994 2.00000 133 -5.1417 2.00000 134 -5.1417 2.00000 135 -5.0678 2.00000 136 -5.0678 2.00000 137 -4.7389 2.00000 138 -4.7389 2.00000 139 -4.6402 2.00000 140 -4.6402 2.00000 141 -4.5995 2.00000 142 -4.5995 2.00000 143 -4.3500 2.00000 144 -4.3500 2.00000 145 -4.2193 2.00000 146 -4.2192 2.00000 147 -4.1638 2.00000 148 -4.1638 2.00000 149 -4.0723 2.00000 150 -4.0723 2.00000 151 -3.9585 2.00000 152 -3.9585 2.00000 153 -3.5198 2.00000 154 -3.5198 2.00000 155 -2.6396 2.00000 156 -2.6395 2.00000 157 -2.4215 2.00000 158 -2.4215 2.00000 159 -2.2799 1.57993 160 -2.2798 1.57915 161 -2.2295 0.53676 162 -2.2295 0.53675 163 -0.2887 0.00000 164 -0.2887 0.00000 165 0.3492 0.00000 166 0.3492 0.00000 167 0.8270 0.00000 168 0.8270 0.00000 169 1.1930 0.00000 170 1.1930 0.00000 171 1.5813 0.00000 172 1.5813 0.00000 173 2.3236 0.00000 174 2.3236 0.00000 175 2.4010 0.00000 176 2.4010 0.00000 177 2.9296 0.00000 178 2.9296 0.00000 179 3.1007 0.00000 180 3.1007 0.00000 181 3.3043 0.00000 182 3.3043 0.00000 183 3.3545 0.00000 184 3.3545 0.00000 185 3.5314 0.00000 186 3.5316 0.00000 187 3.7135 0.00000 188 3.7136 0.00000 189 3.8060 0.00000 190 3.8061 0.00000 191 3.9761 0.00000 192 3.9762 0.00000 193 4.1516 0.00000 194 4.1517 0.00000 195 4.2846 0.00000 196 4.2847 0.00000 197 4.3645 0.00000 198 4.3647 0.00000 199 4.5046 0.00000 200 4.5047 0.00000 201 4.6155 0.00000 202 4.6156 0.00000 203 4.8239 0.00000 204 4.8240 0.00000 205 4.9034 0.00000 206 4.9034 0.00000 207 5.0777 0.00000 208 5.0778 0.00000 209 5.1649 0.00000 210 5.1649 0.00000 211 5.2491 0.00000 212 5.2491 0.00000 213 5.3843 0.00000 214 5.3844 0.00000 215 5.4600 0.00000 216 5.4602 0.00000 217 5.5108 0.00000 218 5.5109 0.00000 219 5.7116 0.00000 220 5.7117 0.00000 221 5.8274 0.00000 222 5.8275 0.00000 223 5.9185 0.00000 224 5.9185 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6704 2.00000 2 -27.6661 2.00000 3 -26.3973 2.00000 4 -26.3686 2.00000 5 -26.2733 2.00000 6 -26.2400 2.00000 7 -25.5158 2.00000 8 -25.5147 2.00000 9 -24.9133 2.00000 10 -24.9132 2.00000 11 -24.6632 2.00000 12 -24.6527 2.00000 13 -24.4925 2.00000 14 -24.3937 2.00000 15 -24.2576 2.00000 16 -24.2205 2.00000 17 -23.5614 2.00000 18 -23.5294 2.00000 19 -23.5022 2.00000 20 -23.4256 2.00000 21 -23.3481 2.00000 22 -23.3051 2.00000 23 -22.9603 2.00000 24 -22.9581 2.00000 25 -22.7873 2.00000 26 -22.7819 2.00000 27 -22.1208 2.00000 28 -22.1184 2.00000 29 -21.9771 2.00000 30 -21.9726 2.00000 31 -21.5131 2.00000 32 -21.4606 2.00000 33 -21.3478 2.00000 34 -21.2927 2.00000 35 -20.7974 2.00000 36 -20.7458 2.00000 37 -20.6137 2.00000 38 -20.6136 2.00000 39 -20.5045 2.00000 40 -20.4472 2.00000 41 -14.2966 2.00000 42 -14.2960 2.00000 43 -14.1378 2.00000 44 -14.0954 2.00000 45 -14.0871 2.00000 46 -13.9585 2.00000 47 -13.3726 2.00000 48 -13.3483 2.00000 49 -12.8768 2.00000 50 -12.7983 2.00000 51 -12.5951 2.00000 52 -12.5876 2.00000 53 -12.2009 2.00000 54 -11.8168 2.00000 55 -11.4626 2.00000 56 -11.4608 2.00000 57 -11.3209 2.00000 58 -11.2608 2.00000 59 -11.2597 2.00000 60 -11.1114 2.00000 61 -10.9043 2.00000 62 -10.9008 2.00000 63 -10.8320 2.00000 64 -10.7647 2.00000 65 -10.6725 2.00000 66 -10.5686 2.00000 67 -10.4507 2.00000 68 -10.4060 2.00000 69 -10.3733 2.00000 70 -10.2514 2.00000 71 -10.1544 2.00000 72 -10.1420 2.00000 73 -9.8929 2.00000 74 -9.8858 2.00000 75 -9.8397 2.00000 76 -9.8270 2.00000 77 -9.8065 2.00000 78 -9.7175 2.00000 79 -9.6720 2.00000 80 -9.4692 2.00000 81 -9.3074 2.00000 82 -9.2830 2.00000 83 -9.2703 2.00000 84 -9.1715 2.00000 85 -9.0996 2.00000 86 -9.0652 2.00000 87 -8.8520 2.00000 88 -8.6900 2.00000 89 -8.3807 2.00000 90 -8.3248 2.00000 91 -8.2502 2.00000 92 -8.0935 2.00000 93 -8.0145 2.00000 94 -8.0021 2.00000 95 -7.9837 2.00000 96 -7.9591 2.00000 97 -7.8243 2.00000 98 -7.8053 2.00000 99 -7.7580 2.00000 100 -7.7394 2.00000 101 -7.6176 2.00000 102 -7.5924 2.00000 103 -7.5262 2.00000 104 -7.4790 2.00000 105 -7.3441 2.00000 106 -7.3351 2.00000 107 -7.2638 2.00000 108 -7.2361 2.00000 109 -7.1807 2.00000 110 -7.1656 2.00000 111 -7.0716 2.00000 112 -7.0551 2.00000 113 -6.9496 2.00000 114 -6.9333 2.00000 115 -6.8911 2.00000 116 -6.8590 2.00000 117 -6.8188 2.00000 118 -6.7731 2.00000 119 -6.6499 2.00000 120 -6.6171 2.00000 121 -6.5582 2.00000 122 -6.5142 2.00000 123 -6.3658 2.00000 124 -6.3319 2.00000 125 -6.1207 2.00000 126 -6.1010 2.00000 127 -5.6222 2.00000 128 -5.5945 2.00000 129 -5.3138 2.00000 130 -5.2902 2.00000 131 -5.2344 2.00000 132 -5.1598 2.00000 133 -5.1545 2.00000 134 -5.1196 2.00000 135 -4.9863 2.00000 136 -4.9708 2.00000 137 -4.8067 2.00000 138 -4.7959 2.00000 139 -4.6880 2.00000 140 -4.6630 2.00000 141 -4.6217 2.00000 142 -4.5638 2.00000 143 -4.4713 2.00000 144 -4.2858 2.00000 145 -4.2398 2.00000 146 -4.2204 2.00000 147 -4.1649 2.00000 148 -4.1426 2.00000 149 -4.0638 2.00000 150 -4.0395 2.00000 151 -3.9350 2.00000 152 -3.9047 2.00000 153 -3.5293 2.00000 154 -3.5169 2.00000 155 -2.6700 2.00000 156 -2.6235 2.00000 157 -2.4273 2.00000 158 -2.3982 1.99997 159 -2.2836 1.63833 160 -2.2826 1.62324 161 -1.9103 0.00000 162 -1.8776 0.00000 163 -0.9215 0.00000 164 -0.7695 0.00000 165 0.1789 0.00000 166 0.2718 0.00000 167 0.9782 0.00000 168 1.0922 0.00000 169 1.6257 0.00000 170 1.6443 0.00000 171 1.8227 0.00000 172 1.9054 0.00000 173 2.0275 0.00000 174 2.1395 0.00000 175 2.4636 0.00000 176 2.5210 0.00000 177 2.6513 0.00000 178 2.7902 0.00000 179 2.8826 0.00000 180 2.9661 0.00000 181 3.3030 0.00000 182 3.3160 0.00000 183 3.4320 0.00000 184 3.4524 0.00000 185 3.6350 0.00000 186 3.7134 0.00000 187 3.7246 0.00000 188 3.7898 0.00000 189 3.8162 0.00000 190 3.8981 0.00000 191 3.9401 0.00000 192 4.0171 0.00000 193 4.0924 0.00000 194 4.1002 0.00000 195 4.2625 0.00000 196 4.3855 0.00000 197 4.4270 0.00000 198 4.4567 0.00000 199 4.5360 0.00000 200 4.5466 0.00000 201 4.6128 0.00000 202 4.7042 0.00000 203 4.7478 0.00000 204 4.7510 0.00000 205 4.8604 0.00000 206 4.9284 0.00000 207 4.9902 0.00000 208 5.0771 0.00000 209 5.1960 0.00000 210 5.2234 0.00000 211 5.2509 0.00000 212 5.2865 0.00000 213 5.3840 0.00000 214 5.4209 0.00000 215 5.4401 0.00000 216 5.5546 0.00000 217 5.5725 0.00000 218 5.6598 0.00000 219 5.6668 0.00000 220 5.7156 0.00000 221 5.8310 0.00000 222 5.8410 0.00000 223 5.8998 0.00000 224 5.9286 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.002 0.000 0.000 0.005 0.000 9.672 30.909 0.001 0.009 0.001 0.002 0.018 0.002 0.000 0.001 6.931 0.001 -0.000 10.358 0.001 -0.001 0.002 0.009 0.001 6.931 0.000 0.001 10.357 0.001 0.000 0.001 -0.000 0.000 6.931 -0.001 0.001 10.357 0.000 0.002 10.358 0.001 -0.001 14.566 0.002 -0.002 0.005 0.018 0.001 10.357 0.001 0.002 14.565 0.001 0.000 0.002 -0.001 0.001 10.357 -0.002 0.001 14.563 -0.001 -0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.000 0.001 0.005 0.001 0.000 0.006 0.001 0.000 0.000 0.000 -0.001 0.006 -0.001 -0.001 0.007 -0.001 0.000 0.001 0.000 0.000 0.007 0.000 0.000 0.008 -0.001 -0.001 -0.001 0.001 0.000 -0.001 0.001 0.000 total augmentation occupancy for first ion, spin component: 1 0.890 -0.043 -0.007 -0.026 -0.005 0.001 0.003 0.000 0.009 0.008 -0.003 0.004 0.014 -0.043 0.002 0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.007 0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.026 0.001 0.003 0.103 0.002 -0.000 -0.011 -0.000 -0.002 -0.001 0.003 0.006 -0.010 -0.005 0.000 0.005 0.002 0.113 -0.001 -0.000 -0.012 -0.004 -0.002 0.006 -0.017 0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 0.000 -0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.008 -0.000 0.003 -0.001 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.001 0.003 0.006 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 0.004 -0.000 -0.002 0.006 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 0.000 0.014 -0.001 -0.003 -0.010 0.001 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289742 Edisp (eV): -4.99635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78173.84285 78042.16184-84502.30538 -219.07901 1014.32573 402.17732 Hartree 82981.22819 83211.12553-77171.42035 -144.55358 491.52028 222.26173 E(xc) -1468.41281 -1471.00401 -1471.70085 -0.53494 2.93066 0.80638 Local ************************157373.60978 355.56856 -1373.06666 -574.92247 n-local -844.04912 -844.37101 -850.90790 0.45388 5.05369 0.61594 augment 205.37520 214.92671 216.13069 0.38066 -8.77083 -3.18719 Kinetic 6038.61418 6171.41848 6197.22599 7.18047 -130.76175 -44.85573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.58639 -6.94458 -5.91919 -0.02528 0.33169 0.00355 ------------------------------------------------------------------------------------- Total 4.19947 -0.02807 -2.54857 -0.60923 1.56280 2.89953 in kB 3.62499 -0.02423 -2.19993 -0.52589 1.34901 2.50288 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.353E+01 -.471E+01 0.148E+03 0.341E+01 0.456E+01 -.149E+03 0.171E+00 0.248E+00 0.878E+00 0.196E-03 -.138E-02 -.386E-01 -.353E+01 -.471E+01 0.148E+03 0.341E+01 0.456E+01 -.149E+03 0.171E+00 0.248E+00 0.878E+00 0.436E-04 -.780E-03 -.385E-01 -.111E+01 -.175E+01 -.280E+03 0.815E+00 0.206E+01 0.278E+03 0.375E+00 -.160E+00 0.201E+01 -.335E-03 0.314E-03 -.306E-01 -.111E+01 -.175E+01 -.280E+03 0.815E+00 0.206E+01 0.278E+03 0.375E+00 -.160E+00 0.201E+01 -.337E-03 0.320E-03 -.306E-01 0.219E+01 -.131E+02 -.274E+03 -.340E+01 0.135E+02 0.270E+03 0.155E+01 -.477E-01 0.394E+01 0.374E-03 -.109E-03 -.116E+00 0.544E+01 0.835E+01 0.995E+03 -.661E+01 -.918E+01 -.100E+04 0.160E+01 0.423E+00 0.493E+01 0.111E-01 -.292E-02 -.731E-01 0.219E+01 -.131E+02 -.274E+03 -.340E+01 0.135E+02 0.270E+03 0.155E+01 -.477E-01 0.394E+01 0.396E-03 0.149E-04 -.116E+00 0.544E+01 0.835E+01 0.995E+03 -.661E+01 -.918E+01 -.100E+04 0.160E+01 0.423E+00 0.493E+01 0.114E-01 -.311E-02 -.773E-01 -.144E+03 0.125E+03 -.363E+03 0.172E+03 -.150E+03 0.369E+03 -.288E+02 0.248E+02 -.552E+01 -.245E-02 -.108E-03 -.115E+00 0.220E+03 -.172E+03 0.111E+04 -.254E+03 0.205E+03 -.112E+04 0.333E+02 -.319E+02 0.141E+02 0.261E-01 -.294E-01 -.235E-01 -.144E+03 0.125E+03 -.363E+03 0.172E+03 -.150E+03 0.369E+03 -.288E+02 0.248E+02 -.552E+01 -.243E-02 -.189E-03 -.115E+00 0.220E+03 -.172E+03 0.111E+04 -.254E+03 0.205E+03 -.112E+04 0.333E+02 -.319E+02 0.141E+02 0.217E-01 -.229E-01 -.237E-01 0.739E+01 -.139E+03 -.662E+03 -.802E+01 0.165E+03 0.689E+03 0.559E+00 -.258E+02 -.264E+02 0.152E-03 -.917E-03 -.117E+00 -.477E+01 0.218E+03 0.127E+04 0.639E+01 -.255E+03 -.131E+04 -.165E+01 0.368E+02 0.375E+02 0.357E-02 0.245E-01 0.292E-01 0.739E+01 -.139E+03 -.662E+03 -.802E+01 0.165E+03 0.689E+03 0.559E+00 -.258E+02 -.264E+02 0.163E-03 -.881E-03 -.117E+00 -.477E+01 0.218E+03 0.127E+04 0.639E+01 -.255E+03 -.131E+04 -.165E+01 0.368E+02 0.375E+02 0.303E-02 0.308E-01 0.339E-01 -.550E+02 -.112E+03 0.238E+03 0.646E+02 0.130E+03 -.280E+03 -.971E+01 -.187E+02 0.424E+02 0.221E-03 -.145E-02 -.120E+00 0.714E+02 0.119E+03 0.544E+03 -.792E+02 -.135E+03 -.512E+03 0.766E+01 0.160E+02 -.314E+02 0.787E-02 0.130E-01 -.122E+00 -.550E+02 -.112E+03 0.238E+03 0.646E+02 0.130E+03 -.280E+03 -.971E+01 -.187E+02 0.424E+02 0.306E-03 -.117E-02 -.120E+00 0.714E+02 0.119E+03 0.544E+03 -.792E+02 -.135E+03 -.512E+03 0.766E+01 0.160E+02 -.314E+02 0.905E-02 0.159E-01 -.127E+00 0.201E+03 0.111E+03 -.251E+03 -.240E+03 -.135E+03 0.249E+03 0.381E+02 0.232E+02 0.226E+01 -.164E-03 0.166E-02 -.117E+00 -.272E+03 -.971E+02 0.101E+04 0.311E+03 0.115E+03 -.102E+04 -.393E+02 -.174E+02 0.351E+01 -.323E-01 -.189E-01 -.458E-01 0.201E+03 0.111E+03 -.251E+03 -.240E+03 -.135E+03 0.249E+03 0.381E+02 0.232E+02 0.226E+01 -.122E-03 0.178E-02 -.117E+00 -.272E+03 -.971E+02 0.101E+04 0.311E+03 0.115E+03 -.102E+04 -.393E+02 -.174E+02 0.351E+01 -.368E-01 -.219E-01 -.465E-01 -.977E+01 -.245E+02 0.216E+03 -.107E+02 0.240E+02 -.247E+03 0.204E+02 0.373E+00 0.309E+02 0.199E-02 0.475E-03 -.120E+00 0.298E+02 0.452E+02 0.607E+03 -.215E+02 -.524E+02 -.578E+03 -.837E+01 0.702E+01 -.294E+02 0.647E-02 -.405E-02 -.110E+00 -.977E+01 -.245E+02 0.216E+03 -.107E+02 0.240E+02 -.247E+03 0.204E+02 0.373E+00 0.309E+02 0.227E-02 0.896E-03 -.121E+00 0.298E+02 0.452E+02 0.607E+03 -.215E+02 -.524E+02 -.578E+03 -.837E+01 0.702E+01 -.294E+02 0.383E-02 -.156E-04 -.109E+00 -.326E+02 0.374E+02 0.264E+02 0.706E+02 -.526E+02 -.284E+02 -.380E+02 0.149E+02 0.213E+01 -.111E-02 -.154E-02 -.115E+00 0.427E+02 -.640E+02 0.766E+03 -.695E+02 0.739E+02 -.753E+03 0.267E+02 -.974E+01 -.122E+02 0.343E-02 -.136E-01 -.864E-01 -.326E+02 0.374E+02 0.264E+02 0.706E+02 -.526E+02 -.284E+02 -.380E+02 0.149E+02 0.213E+01 -.914E-03 -.185E-02 -.115E+00 0.427E+02 -.640E+02 0.766E+03 -.695E+02 0.739E+02 -.753E+03 0.267E+02 -.974E+01 -.122E+02 0.191E-02 -.187E-01 -.868E-01 0.606E+02 -.579E+01 0.233E+03 -.931E+02 0.237E+02 -.224E+03 0.325E+02 -.177E+02 -.905E+01 0.440E-02 0.206E-02 -.124E+00 -.511E+02 0.601E+01 0.497E+03 0.375E+02 -.332E+02 -.478E+03 0.139E+02 0.271E+02 -.183E+02 -.158E-02 0.343E-02 -.117E+00 0.606E+02 -.579E+01 0.233E+03 -.931E+02 0.237E+02 -.224E+03 0.325E+02 -.177E+02 -.905E+01 0.433E-02 0.258E-02 -.122E+00 -.511E+02 0.601E+01 0.497E+03 0.375E+02 -.332E+02 -.478E+03 0.139E+02 0.271E+02 -.183E+02 -.329E-02 0.357E-02 -.119E+00 0.122E+02 0.173E+02 -.775E+03 -.221E+02 -.214E+02 0.802E+03 0.104E+02 0.424E+01 -.270E+02 0.840E-03 -.294E-02 -.108E+00 -.382E+02 0.624E+01 -.979E+03 0.264E+02 -.842E-01 0.942E+03 0.120E+02 -.601E+01 0.367E+02 -.144E-01 -.476E-03 -.890E-01 0.122E+02 0.173E+02 -.775E+03 -.221E+02 -.214E+02 0.802E+03 0.104E+02 0.424E+01 -.270E+02 0.853E-03 -.294E-02 -.108E+00 -.382E+02 0.624E+01 -.979E+03 0.264E+02 -.842E-01 0.942E+03 0.120E+02 -.601E+01 0.367E+02 -.144E-01 -.471E-03 -.890E-01 -.119E+02 0.164E+01 -.782E+03 0.302E+02 -.220E+02 0.794E+03 -.182E+02 0.208E+02 -.118E+02 0.608E-02 0.938E-03 -.109E+00 -.531E+01 0.670E+01 -.104E+04 0.410E+02 0.192E+00 0.105E+04 -.357E+02 -.679E+01 -.720E+01 0.752E-02 -.389E-03 -.735E-01 -.119E+02 0.164E+01 -.782E+03 0.302E+02 -.220E+02 0.794E+03 -.182E+02 0.208E+02 -.118E+02 0.609E-02 0.938E-03 -.109E+00 -.531E+01 0.670E+01 -.104E+04 0.410E+02 0.192E+00 0.105E+04 -.357E+02 -.679E+01 -.720E+01 0.754E-02 -.381E-03 -.735E-01 0.296E+01 -.334E+02 -.106E+04 -.302E+01 0.383E+02 0.102E+04 -.108E+00 -.487E+01 0.413E+02 0.471E-02 -.598E-02 -.455E-01 -.109E+02 0.889E+01 -.522E+03 0.121E+02 -.113E+02 0.552E+03 -.153E+01 0.246E+01 -.299E+02 -.126E-02 -.112E-03 -.111E+00 0.296E+01 -.334E+02 -.106E+04 -.302E+01 0.383E+02 0.102E+04 -.108E+00 -.487E+01 0.413E+02 0.471E-02 -.598E-02 -.455E-01 -.109E+02 0.889E+01 -.522E+03 0.121E+02 -.113E+02 0.552E+03 -.153E+01 0.246E+01 -.299E+02 -.126E-02 -.163E-03 -.111E+00 -.122E+01 -.385E+02 -.468E+02 -.102E+00 0.436E+02 0.536E+02 0.131E+01 -.502E+01 -.662E+01 0.308E-04 0.104E-03 -.195E-01 0.526E+01 0.293E+02 0.182E+03 -.354E+01 -.333E+02 -.188E+03 -.173E+01 0.402E+01 0.586E+01 0.385E-02 -.242E-02 -.160E-01 -.122E+01 -.385E+02 -.468E+02 -.102E+00 0.436E+02 0.536E+02 0.131E+01 -.502E+01 -.662E+01 0.509E-04 0.115E-03 -.196E-01 0.526E+01 0.293E+02 0.182E+03 -.354E+01 -.333E+02 -.188E+03 -.173E+01 0.402E+01 0.586E+01 0.316E-02 -.162E-02 -.157E-01 -.589E+02 0.223E+02 0.263E+02 0.661E+02 -.265E+02 -.256E+02 -.703E+01 0.423E+01 -.667E+00 0.199E-04 -.160E-03 -.200E-01 0.399E+02 -.176E+02 0.128E+03 -.451E+02 0.225E+02 -.130E+03 0.521E+01 -.482E+01 0.180E+01 0.315E-04 0.141E-02 -.177E-01 -.589E+02 0.223E+02 0.263E+02 0.661E+02 -.265E+02 -.256E+02 -.703E+01 0.423E+01 -.667E+00 0.667E-04 -.774E-04 -.200E-01 0.399E+02 -.176E+02 0.128E+03 -.451E+02 0.225E+02 -.130E+03 0.521E+01 -.482E+01 0.180E+01 -.250E-03 0.216E-02 -.180E-01 0.497E+02 0.327E+02 0.324E+02 -.566E+02 -.369E+02 -.339E+02 0.675E+01 0.422E+01 0.165E+01 -.199E-03 -.237E-03 -.198E-01 -.371E+02 -.269E+02 0.124E+03 0.434E+02 0.308E+02 -.124E+03 -.635E+01 -.389E+01 -.108E+00 0.138E-02 0.315E-03 -.156E-01 0.497E+02 0.327E+02 0.324E+02 -.566E+02 -.369E+02 -.339E+02 0.675E+01 0.422E+01 0.165E+01 -.173E-03 -.313E-03 -.197E-01 -.371E+02 -.269E+02 0.124E+03 0.434E+02 0.308E+02 -.124E+03 -.635E+01 -.389E+01 -.108E+00 0.882E-03 -.382E-03 -.153E-01 0.254E+02 -.492E+02 -.293E+02 -.278E+02 0.567E+02 0.326E+02 0.223E+01 -.733E+01 -.318E+01 -.414E-05 0.115E-03 -.194E-01 -.129E+02 0.265E+02 0.192E+03 0.139E+02 -.327E+02 -.197E+03 -.888E+00 0.600E+01 0.492E+01 -.377E-03 -.609E-02 -.109E-01 0.254E+02 -.492E+02 -.293E+02 -.278E+02 0.567E+02 0.326E+02 0.223E+01 -.733E+01 -.318E+01 0.145E-04 0.111E-03 -.193E-01 -.129E+02 0.265E+02 0.192E+03 0.139E+02 -.327E+02 -.197E+03 -.888E+00 0.600E+01 0.492E+01 -.766E-03 -.737E-02 -.110E-01 -.550E+02 0.115E+02 -.966E+00 0.624E+02 -.127E+02 0.469E+01 -.729E+01 0.116E+01 -.388E+01 -.182E-03 0.237E-03 -.207E-01 -.660E+01 -.120E+02 0.170E+03 0.398E+01 0.133E+02 -.176E+03 0.242E+01 -.120E+01 0.675E+01 -.420E-02 0.116E-02 -.198E-01 -.550E+02 0.115E+02 -.966E+00 0.624E+02 -.127E+02 0.469E+01 -.729E+01 0.116E+01 -.388E+01 -.138E-03 0.292E-03 -.204E-01 -.660E+01 -.120E+02 0.170E+03 0.398E+01 0.133E+02 -.176E+03 0.242E+01 -.120E+01 0.675E+01 -.478E-02 0.119E-02 -.204E-01 0.679E+01 0.326E+02 0.101E+03 -.706E+01 -.370E+02 -.107E+03 0.164E+00 0.425E+01 0.528E+01 0.611E-03 0.222E-03 -.218E-01 -.504E+02 -.586E+02 0.654E+02 0.553E+02 0.648E+02 -.633E+02 -.486E+01 -.636E+01 -.223E+01 -.521E-03 -.494E-04 -.192E-01 0.679E+01 0.326E+02 0.101E+03 -.706E+01 -.370E+02 -.107E+03 0.164E+00 0.425E+01 0.528E+01 0.544E-03 0.240E-03 -.212E-01 -.504E+02 -.586E+02 0.654E+02 0.553E+02 0.648E+02 -.633E+02 -.486E+01 -.636E+01 -.223E+01 -.669E-03 -.182E-03 -.194E-01 0.198E+02 -.226E+02 -.618E+02 -.217E+02 0.267E+02 0.574E+02 0.185E+01 -.424E+01 0.463E+01 -.489E-04 -.173E-03 -.185E-01 0.319E+02 0.508E+02 -.234E+03 -.358E+02 -.555E+02 0.239E+03 0.395E+01 0.470E+01 -.544E+01 -.292E-02 -.152E-02 -.505E-02 0.198E+02 -.226E+02 -.618E+02 -.217E+02 0.267E+02 0.574E+02 0.185E+01 -.424E+01 0.463E+01 -.478E-04 -.177E-03 -.185E-01 0.319E+02 0.508E+02 -.234E+03 -.358E+02 -.555E+02 0.239E+03 0.395E+01 0.470E+01 -.544E+01 -.292E-02 -.152E-02 -.505E-02 -.362E+02 0.155E+02 -.963E+02 0.407E+02 -.179E+02 0.941E+02 -.493E+01 0.248E+01 0.232E+01 -.479E-03 0.351E-03 -.182E-01 -.761E+02 -.270E+02 -.203E+03 0.830E+02 0.295E+02 0.206E+03 -.708E+01 -.252E+01 -.281E+01 0.190E-02 0.123E-02 -.872E-02 -.362E+02 0.155E+02 -.963E+02 0.407E+02 -.179E+02 0.941E+02 -.493E+01 0.248E+01 0.232E+01 -.476E-03 0.354E-03 -.182E-01 -.761E+02 -.270E+02 -.203E+03 0.830E+02 0.295E+02 0.206E+03 -.708E+01 -.252E+01 -.281E+01 0.190E-02 0.123E-02 -.872E-02 0.324E+02 0.615E+01 -.787E+02 -.377E+02 -.843E+01 0.746E+02 0.511E+01 0.216E+01 0.406E+01 0.318E-03 0.837E-04 -.185E-01 0.720E+02 -.327E+02 -.207E+03 -.786E+02 0.357E+02 0.210E+03 0.671E+01 -.316E+01 -.313E+01 0.825E-04 0.141E-03 -.840E-02 0.324E+02 0.615E+01 -.787E+02 -.377E+02 -.843E+01 0.746E+02 0.511E+01 0.216E+01 0.406E+01 0.318E-03 0.807E-04 -.185E-01 0.720E+02 -.327E+02 -.207E+03 -.786E+02 0.357E+02 0.210E+03 0.671E+01 -.316E+01 -.313E+01 0.795E-04 0.142E-03 -.840E-02 0.453E+01 -.677E+02 -.134E+03 -.509E+01 0.755E+02 0.135E+03 0.645E+00 -.809E+01 -.723E+00 0.329E-03 -.320E-03 -.177E-01 0.130E+02 0.470E+02 -.126E+03 -.149E+02 -.528E+02 0.122E+03 0.181E+01 0.575E+01 0.416E+01 0.137E-03 -.772E-03 -.150E-01 0.453E+01 -.677E+02 -.134E+03 -.509E+01 0.755E+02 0.135E+03 0.645E+00 -.809E+01 -.723E+00 0.330E-03 -.316E-03 -.177E-01 0.130E+02 0.470E+02 -.126E+03 -.149E+02 -.528E+02 0.122E+03 0.181E+01 0.575E+01 0.416E+01 0.138E-03 -.777E-03 -.150E-01 0.690E+02 -.573E+00 -.229E+03 -.757E+02 0.385E+00 0.234E+03 0.664E+01 0.165E+00 -.477E+01 -.171E-02 -.103E-02 0.181E-02 0.361E+02 0.506E+01 -.243E+02 -.425E+02 -.584E+01 0.202E+02 0.642E+01 0.810E+00 0.408E+01 -.437E-04 0.264E-04 -.188E-01 0.690E+02 -.573E+00 -.229E+03 -.757E+02 0.385E+00 0.234E+03 0.664E+01 0.165E+00 -.477E+01 -.171E-02 -.103E-02 0.181E-02 0.361E+02 0.506E+01 -.243E+02 -.425E+02 -.584E+01 0.202E+02 0.642E+01 0.810E+00 0.408E+01 -.429E-04 0.138E-04 -.188E-01 -.682E+02 -.298E+01 -.230E+03 0.751E+02 0.299E+01 0.235E+03 -.672E+01 -.120E-01 -.490E+01 0.257E-02 -.577E-04 0.183E-02 -.358E+02 0.117E+01 -.213E+02 0.425E+02 -.135E+01 0.163E+02 -.631E+01 0.172E+00 0.473E+01 0.280E-05 0.881E-04 -.190E-01 -.682E+02 -.298E+01 -.230E+03 0.751E+02 0.299E+01 0.235E+03 -.672E+01 -.120E-01 -.490E+01 0.257E-02 -.583E-04 0.183E-02 -.358E+02 0.117E+01 -.213E+02 0.425E+02 -.135E+01 0.163E+02 -.631E+01 0.172E+00 0.473E+01 0.180E-05 0.100E-03 -.190E-01 ----------------------------------------------------------------------------------------------- -.317E+02 -.654E+02 -.474E+02 -.377E-12 -.531E-12 -.511E-11 0.317E+02 0.655E+02 0.523E+02 0.483E-01 -.777E-01 -.493E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03406 -0.05143 15.18193 0.067232 0.087610 -0.100376 3.57118 4.89886 15.18193 0.067232 0.087610 -0.100376 6.76951 8.94972 21.09489 0.073891 0.148101 -0.094069 3.16427 3.99943 21.09489 0.073891 0.148101 -0.094069 3.21065 8.15005 18.40688 0.326229 0.310154 -0.750609 4.00402 1.82474 12.43521 0.435066 -0.401910 -0.133659 6.81588 3.19976 18.40688 0.326229 0.310154 -0.750609 0.39879 6.77503 12.43521 0.435066 -0.401910 -0.133659 0.71460 2.22958 18.73406 -0.014105 0.034073 0.146975 6.57694 7.77937 12.18882 -0.428205 0.498250 -0.108880 4.31983 7.17988 18.73406 -0.014105 0.034073 0.146975 2.97171 2.82907 12.18882 -0.428205 0.498250 -0.108880 3.16331 9.19794 19.50593 -0.070269 -0.246770 0.110560 4.04391 0.78679 11.41880 -0.035782 -0.162332 -0.197443 6.76855 4.24765 19.50593 -0.070269 -0.246770 0.110560 0.43867 5.73708 11.41880 -0.035782 -0.162332 -0.197443 3.52031 8.78647 17.11801 -0.061119 -0.034661 0.242201 3.71388 1.17405 13.80354 -0.026406 -0.054921 0.229547 7.12555 3.83617 17.11801 -0.061119 -0.034661 0.242201 0.10864 6.12435 13.80354 -0.026406 -0.054921 0.229547 1.92669 7.42768 18.37377 -0.125815 -0.139140 0.154602 5.35228 2.47866 12.56073 -0.003111 0.036919 0.055671 5.53193 2.47739 18.37377 -0.125815 -0.139140 0.154602 1.74704 7.42896 12.56073 -0.003111 0.036919 0.055671 1.49780 0.66752 16.40760 -0.058725 -0.071566 -0.240180 5.54051 9.16860 14.19909 -0.138618 -0.168680 -0.007516 5.10304 5.61781 16.40760 -0.058725 -0.071566 -0.240180 1.93527 4.21830 14.19909 -0.138618 -0.168680 -0.007516 2.45208 4.96934 17.02453 0.040358 -0.245125 -0.022216 4.93612 4.86444 13.67674 -0.093819 0.198475 0.315640 6.05732 0.01905 17.02453 0.040358 -0.245125 -0.022216 1.33088 9.81474 13.67674 -0.093819 0.198475 0.315640 0.22017 7.82354 15.82030 0.062594 0.160254 0.007468 6.53149 1.94167 14.87163 0.342005 -0.056921 0.301316 3.82541 2.87324 15.82030 0.062594 0.160254 0.007468 2.92626 6.89196 14.87163 0.342005 -0.056921 0.301316 1.03409 0.36077 20.49192 0.430232 0.085520 -0.266567 1.05591 7.71148 22.06489 0.133318 0.162881 -0.092298 4.63933 5.31107 20.49192 0.430232 0.085520 -0.266567 4.66115 2.76119 22.06489 0.133318 0.162881 -0.092298 1.62128 5.19350 20.64748 0.106180 0.390888 0.250393 1.87498 2.53915 22.04718 -0.049416 0.098062 0.052110 5.22651 0.24321 20.64748 0.106180 0.390888 0.250393 5.48022 7.48944 22.04718 -0.049416 0.098062 0.052110 3.18198 5.16591 23.01106 -0.157403 0.013336 -0.097405 3.19461 2.77062 19.52220 -0.348516 0.025324 0.229150 6.78721 0.21561 23.01106 -0.157403 0.013336 -0.097405 6.79984 7.72091 19.52220 -0.348516 0.025324 0.229150 1.36629 1.23390 17.18460 -0.037175 0.104134 0.136526 5.77624 8.62489 13.38920 0.025543 0.058784 0.020328 4.97152 6.18420 17.18460 -0.037175 0.104134 0.136526 2.17100 3.67460 13.38920 0.025543 0.058784 0.020328 2.33509 0.17412 16.51367 0.092678 -0.012363 0.058372 4.83553 9.82816 13.93771 0.004825 0.041804 0.055281 5.94032 5.12441 16.51367 0.092678 -0.012363 0.058372 1.23029 4.87786 13.93771 0.004825 0.041804 0.055281 1.62271 4.48010 16.83499 -0.117444 -0.033380 0.061796 5.79480 5.37154 13.68657 -0.060535 0.009984 0.061151 5.22795 9.43039 16.83499 -0.117444 -0.033380 0.061796 2.18957 0.42124 13.68657 -0.060535 0.009984 0.061151 2.16883 5.82595 17.39173 -0.078914 0.213376 0.042957 5.06150 4.10246 13.06153 0.040249 -0.132564 -0.090539 5.77406 0.87566 17.39173 -0.078914 0.213376 0.042957 1.45627 9.05276 13.06153 0.040249 -0.132564 -0.090539 1.07518 7.68122 16.26241 0.082484 -0.026327 -0.189400 6.20489 2.12476 13.94129 -0.222803 0.063889 -0.189450 4.68041 2.73093 16.26241 0.082484 -0.026327 -0.189400 2.59966 7.07506 13.94129 -0.222803 0.063889 -0.189450 0.22061 7.18466 15.02956 -0.100990 -0.079386 0.093595 7.10326 2.69337 15.11847 0.076676 -0.140655 -0.159682 3.82584 2.23436 15.02956 -0.100990 -0.079386 0.093595 3.49803 7.64366 15.11847 0.076676 -0.140655 -0.159682 0.75519 1.02595 19.76439 -0.049627 -0.134301 0.184584 0.61042 7.15548 22.73599 0.060303 -0.005149 0.058310 4.36043 5.97624 19.76439 -0.049627 -0.134301 0.184584 4.21565 2.20518 22.73599 0.060303 -0.005149 0.058310 1.88678 9.83007 20.08036 -0.445232 0.109192 0.200922 1.91530 8.01125 22.43545 -0.177535 -0.077792 -0.013329 5.49202 4.87977 20.08036 -0.445232 0.109192 0.200922 5.52053 3.06096 22.43545 -0.177535 -0.077792 -0.013329 0.86410 4.88611 20.05563 -0.188096 -0.133361 -0.016300 1.04738 2.91203 22.41762 0.148657 -0.126827 -0.112947 4.46934 -0.06418 20.05563 -0.188096 -0.133361 -0.016300 4.65261 7.86233 22.41762 0.148657 -0.126827 -0.112947 1.53925 6.16765 20.73096 0.098467 -0.305188 -0.092102 1.60067 1.75693 21.47937 -0.030314 -0.056241 -0.010580 5.14449 1.21735 20.73096 0.098467 -0.305188 -0.092102 5.20591 6.70722 21.47937 -0.030314 -0.056241 -0.010580 2.40178 5.14228 23.59962 -0.071593 -0.034816 0.007568 2.36584 2.66734 18.98401 0.004588 0.040023 0.069398 6.00702 0.19199 23.59962 -0.071593 -0.034816 0.007568 5.97108 7.61763 18.98401 0.004588 0.040023 0.069398 0.34917 0.21053 23.60418 0.197352 -0.015709 0.073978 0.37213 7.70272 18.92397 0.342643 0.005055 -0.234855 3.95441 5.16083 23.60418 0.197352 -0.015709 0.073978 3.97737 2.75243 18.92397 0.342643 0.005055 -0.234855 ----------------------------------------------------------------------------------- total drift: -0.002195 0.001282 0.007603 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8024019146 eV energy without entropy= -501.7465914141 energy(sigma->0) = -501.77449666 d Force = 0.5876828E-01[ 0.205E-02, 0.115E+00] d Energy = 0.6007098E-01-0.130E-02 d Force =-0.7477841E+02[-0.727E+02,-0.769E+02] d Ewald =-0.7477609E+02-0.232E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2656869E-01 (-0.5526573E+00) number of electron 320.0000008 magnetization augmentation part 24.3124431 magnetization free energy = -0.496832628041E+03 energy without entropy= -0.496779742494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3358234E-01 (-0.1179681E-01) number of electron 320.0000008 magnetization augmentation part 24.1711974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1327 0.1327 free energy = -0.496866210382E+03 energy without entropy= -0.496802103207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1333734E-01 (-0.1135246E-01) number of electron 320.0000008 magnetization augmentation part 24.3795546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5451 1.0286 0.0615 free energy = -0.496852873041E+03 energy without entropy= -0.496821905701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1001145E-01 (-0.3631606E-03) number of electron 320.0000008 magnetization augmentation part 24.3301626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 0.0624 0.9088 1.7472 free energy = -0.496842861596E+03 energy without entropy= -0.496794865287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9194863E-03 (-0.2420378E-03) number of electron 320.0000008 magnetization augmentation part 24.2963596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 2.0151 0.0624 0.9055 0.5181 free energy = -0.496841942110E+03 energy without entropy= -0.496785974186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3023450E-02 (-0.1679327E-02) number of electron 320.0000008 magnetization augmentation part 24.2925450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 2.2809 0.8804 0.7778 0.0623 0.0639 free energy = -0.496844965559E+03 energy without entropy= -0.496790719039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3080998E-02 (-0.7023934E-03) number of electron 320.0000008 magnetization augmentation part 24.3001502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 2.4537 0.8708 0.8708 0.5495 0.0623 0.0633 free energy = -0.496841884562E+03 energy without entropy= -0.496786485747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7654045E-05 (-0.1117106E-04) number of electron 320.0000008 magnetization augmentation part 24.3028210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9133 2.6962 1.0907 1.0907 0.7690 0.6212 0.0623 0.0633 free energy = -0.496841876907E+03 energy without entropy= -0.496787028154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7599883E-06 (-0.1218411E-05) number of electron 320.0000008 magnetization augmentation part 24.3028210 magnetization free energy = -0.496841876147E+03 energy without entropy= -0.496787326522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2697 2 -41.2697 3 -44.4233 4 -44.4233 5 -99.2751 6 -96.3220 7 -99.2751 8 -96.3220 9 -79.0973 10 -76.1622 11 -79.0973 12 -76.1623 13 -79.2110 14 -75.8908 15 -79.2110 16 -75.8905 17 -78.5159 18 -76.3978 19 -78.5159 20 -76.3979 21 -78.8970 22 -76.3225 23 -78.8970 24 -76.3224 25 -78.1727 26 -76.8546 27 -78.1727 28 -76.8547 29 -78.1297 30 -76.6422 31 -78.1297 32 -76.6422 33 -77.3555 34 -77.4035 35 -77.3555 36 -77.4035 37 -79.9308 38 -81.7346 39 -79.9308 40 -81.7346 41 -80.0105 42 -80.9513 43 -80.0105 44 -80.9513 45 -81.6502 46 -79.5527 47 -81.6502 48 -79.5527 49 -42.1478 50 -39.9469 51 -42.1478 52 -39.9469 53 -41.8588 54 -40.0673 55 -41.8588 56 -40.0673 57 -41.7684 58 -39.9207 59 -41.7684 60 -39.9207 61 -42.0109 62 -40.0072 63 -42.0109 64 -40.0072 65 -41.4527 66 -40.2535 67 -41.4527 68 -40.2535 69 -40.1184 70 -41.3278 71 -40.1184 72 -41.3278 73 -42.7932 74 -45.3546 75 -42.7932 76 -45.3546 77 -42.6133 78 -45.3795 79 -42.6133 80 -45.3795 81 -42.7874 82 -44.8699 83 -42.7874 84 -44.8699 85 -43.8571 86 -43.8505 87 -43.8571 88 -43.8505 89 -45.3856 90 -42.8542 91 -45.3856 92 -42.8542 93 -45.4017 94 -42.7954 95 -45.4017 96 -42.7954 E-fermi : -2.2485 XC(G=0): -4.4049 alpha+bet : -3.1374 Fermi energy: -2.2484822407 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6675 2.00000 2 -27.6541 2.00000 3 -26.4030 2.00000 4 -26.3568 2.00000 5 -26.2765 2.00000 6 -26.2352 2.00000 7 -25.5216 2.00000 8 -25.5178 2.00000 9 -24.8929 2.00000 10 -24.8799 2.00000 11 -24.7002 2.00000 12 -24.6496 2.00000 13 -24.4241 2.00000 14 -24.3927 2.00000 15 -24.1966 2.00000 16 -24.1827 2.00000 17 -23.5807 2.00000 18 -23.5741 2.00000 19 -23.4931 2.00000 20 -23.4321 2.00000 21 -23.3687 2.00000 22 -23.3393 2.00000 23 -22.9326 2.00000 24 -22.8674 2.00000 25 -22.8277 2.00000 26 -22.8174 2.00000 27 -22.1055 2.00000 28 -22.0910 2.00000 29 -21.9498 2.00000 30 -21.9400 2.00000 31 -21.5543 2.00000 32 -21.4380 2.00000 33 -21.3224 2.00000 34 -21.2610 2.00000 35 -20.7600 2.00000 36 -20.7054 2.00000 37 -20.6180 2.00000 38 -20.6067 2.00000 39 -20.5249 2.00000 40 -20.4290 2.00000 41 -14.3194 2.00000 42 -14.3132 2.00000 43 -14.0883 2.00000 44 -14.0877 2.00000 45 -14.0354 2.00000 46 -13.7664 2.00000 47 -13.3624 2.00000 48 -13.3489 2.00000 49 -12.7820 2.00000 50 -12.7644 2.00000 51 -12.7054 2.00000 52 -12.5545 2.00000 53 -12.3201 2.00000 54 -11.9873 2.00000 55 -11.6504 2.00000 56 -11.4280 2.00000 57 -11.3159 2.00000 58 -11.2112 2.00000 59 -11.1232 2.00000 60 -10.9990 2.00000 61 -10.9315 2.00000 62 -10.8876 2.00000 63 -10.8464 2.00000 64 -10.7789 2.00000 65 -10.6979 2.00000 66 -10.6840 2.00000 67 -10.6440 2.00000 68 -10.4133 2.00000 69 -10.3209 2.00000 70 -10.2164 2.00000 71 -10.1565 2.00000 72 -9.9865 2.00000 73 -9.9338 2.00000 74 -9.9329 2.00000 75 -9.8870 2.00000 76 -9.8130 2.00000 77 -9.7926 2.00000 78 -9.6839 2.00000 79 -9.5956 2.00000 80 -9.5634 2.00000 81 -9.4718 2.00000 82 -9.3178 2.00000 83 -9.2547 2.00000 84 -9.0864 2.00000 85 -8.9835 2.00000 86 -8.8861 2.00000 87 -8.7604 2.00000 88 -8.7597 2.00000 89 -8.3484 2.00000 90 -8.3392 2.00000 91 -8.2741 2.00000 92 -8.1471 2.00000 93 -8.1447 2.00000 94 -8.0974 2.00000 95 -7.9671 2.00000 96 -7.9187 2.00000 97 -7.8859 2.00000 98 -7.7795 2.00000 99 -7.7170 2.00000 100 -7.6402 2.00000 101 -7.5613 2.00000 102 -7.5116 2.00000 103 -7.4699 2.00000 104 -7.3480 2.00000 105 -7.3355 2.00000 106 -7.3120 2.00000 107 -7.2615 2.00000 108 -7.2521 2.00000 109 -7.2067 2.00000 110 -7.1268 2.00000 111 -7.1005 2.00000 112 -7.0131 2.00000 113 -6.9581 2.00000 114 -6.9217 2.00000 115 -6.9024 2.00000 116 -6.8667 2.00000 117 -6.8571 2.00000 118 -6.7536 2.00000 119 -6.6233 2.00000 120 -6.5827 2.00000 121 -6.5336 2.00000 122 -6.4727 2.00000 123 -6.4452 2.00000 124 -6.3944 2.00000 125 -6.1350 2.00000 126 -5.9974 2.00000 127 -5.4893 2.00000 128 -5.4820 2.00000 129 -5.2768 2.00000 130 -5.2664 2.00000 131 -5.1796 2.00000 132 -5.1700 2.00000 133 -5.1287 2.00000 134 -5.0926 2.00000 135 -5.0795 2.00000 136 -5.0308 2.00000 137 -4.8787 2.00000 138 -4.6900 2.00000 139 -4.6899 2.00000 140 -4.6704 2.00000 141 -4.6330 2.00000 142 -4.4988 2.00000 143 -4.3330 2.00000 144 -4.2434 2.00000 145 -4.2114 2.00000 146 -4.2113 2.00000 147 -4.1708 2.00000 148 -4.1583 2.00000 149 -4.0758 2.00000 150 -4.0503 2.00000 151 -3.9645 2.00000 152 -3.9589 2.00000 153 -3.5241 2.00000 154 -3.5053 2.00000 155 -2.6781 2.00000 156 -2.6152 2.00000 157 -2.6094 2.00000 158 -2.4536 2.00000 159 -2.3935 1.99996 160 -2.2838 1.68219 161 -2.2642 1.34294 162 -1.3743 0.00000 163 -1.0872 0.00000 164 -0.3048 0.00000 165 0.1273 0.00000 166 0.6308 0.00000 167 0.9157 0.00000 168 1.0173 0.00000 169 1.2680 0.00000 170 1.3778 0.00000 171 1.4695 0.00000 172 2.0179 0.00000 173 2.0352 0.00000 174 2.3179 0.00000 175 2.3587 0.00000 176 2.5922 0.00000 177 2.6049 0.00000 178 2.6651 0.00000 179 3.0293 0.00000 180 3.0658 0.00000 181 3.2510 0.00000 182 3.2647 0.00000 183 3.3009 0.00000 184 3.5137 0.00000 185 3.5691 0.00000 186 3.6489 0.00000 187 3.6706 0.00000 188 3.6753 0.00000 189 3.8525 0.00000 190 3.8883 0.00000 191 3.9909 0.00000 192 4.0209 0.00000 193 4.0563 0.00000 194 4.1602 0.00000 195 4.2749 0.00000 196 4.3105 0.00000 197 4.3264 0.00000 198 4.4327 0.00000 199 4.4417 0.00000 200 4.5234 0.00000 201 4.5661 0.00000 202 4.5931 0.00000 203 4.7222 0.00000 204 4.9536 0.00000 205 4.9546 0.00000 206 5.0287 0.00000 207 5.0295 0.00000 208 5.0452 0.00000 209 5.1751 0.00000 210 5.2198 0.00000 211 5.2546 0.00000 212 5.3339 0.00000 213 5.4203 0.00000 214 5.5178 0.00000 215 5.5609 0.00000 216 5.6112 0.00000 217 5.6441 0.00000 218 5.7020 0.00000 219 5.7165 0.00000 220 5.7166 0.00000 221 5.8280 0.00000 222 5.8360 0.00000 223 5.9471 0.00000 224 5.9915 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6618 2.00000 2 -27.6551 2.00000 3 -26.3923 2.00000 4 -26.3697 2.00000 5 -26.2642 2.00000 6 -26.2440 2.00000 7 -25.5221 2.00000 8 -25.5202 2.00000 9 -24.8895 2.00000 10 -24.8830 2.00000 11 -24.6656 2.00000 12 -24.6407 2.00000 13 -24.4716 2.00000 14 -24.4479 2.00000 15 -24.2191 2.00000 16 -24.2128 2.00000 17 -23.5371 2.00000 18 -23.5039 2.00000 19 -23.4927 2.00000 20 -23.4431 2.00000 21 -23.3363 2.00000 22 -23.3237 2.00000 23 -22.9680 2.00000 24 -22.9389 2.00000 25 -22.7857 2.00000 26 -22.7743 2.00000 27 -22.1010 2.00000 28 -22.0934 2.00000 29 -21.9526 2.00000 30 -21.9473 2.00000 31 -21.5176 2.00000 32 -21.4548 2.00000 33 -21.3143 2.00000 34 -21.2891 2.00000 35 -20.7545 2.00000 36 -20.7264 2.00000 37 -20.6134 2.00000 38 -20.6090 2.00000 39 -20.4905 2.00000 40 -20.4430 2.00000 41 -14.3025 2.00000 42 -14.2988 2.00000 43 -14.1294 2.00000 44 -14.0940 2.00000 45 -14.0553 2.00000 46 -13.9904 2.00000 47 -13.3665 2.00000 48 -13.3591 2.00000 49 -12.8794 2.00000 50 -12.8129 2.00000 51 -12.6386 2.00000 52 -12.4864 2.00000 53 -12.2196 2.00000 54 -11.8671 2.00000 55 -11.5418 2.00000 56 -11.4062 2.00000 57 -11.3629 2.00000 58 -11.3380 2.00000 59 -11.0460 2.00000 60 -11.0405 2.00000 61 -10.9001 2.00000 62 -10.8445 2.00000 63 -10.8137 2.00000 64 -10.7353 2.00000 65 -10.6631 2.00000 66 -10.6417 2.00000 67 -10.5244 2.00000 68 -10.4581 2.00000 69 -10.2981 2.00000 70 -10.2731 2.00000 71 -10.1739 2.00000 72 -10.1038 2.00000 73 -9.8865 2.00000 74 -9.8816 2.00000 75 -9.8032 2.00000 76 -9.7874 2.00000 77 -9.7505 2.00000 78 -9.7285 2.00000 79 -9.6845 2.00000 80 -9.6368 2.00000 81 -9.3839 2.00000 82 -9.2418 2.00000 83 -9.2015 2.00000 84 -9.0427 2.00000 85 -9.0181 2.00000 86 -8.9810 2.00000 87 -8.7789 2.00000 88 -8.7759 2.00000 89 -8.3706 2.00000 90 -8.3463 2.00000 91 -8.2270 2.00000 92 -8.1716 2.00000 93 -8.1226 2.00000 94 -8.1011 2.00000 95 -7.9670 2.00000 96 -7.9156 2.00000 97 -7.8759 2.00000 98 -7.7904 2.00000 99 -7.7344 2.00000 100 -7.7328 2.00000 101 -7.6467 2.00000 102 -7.6300 2.00000 103 -7.4182 2.00000 104 -7.3903 2.00000 105 -7.3420 2.00000 106 -7.3230 2.00000 107 -7.2349 2.00000 108 -7.2073 2.00000 109 -7.1646 2.00000 110 -7.1358 2.00000 111 -7.1106 2.00000 112 -7.0744 2.00000 113 -6.9195 2.00000 114 -6.9061 2.00000 115 -6.8612 2.00000 116 -6.8509 2.00000 117 -6.8360 2.00000 118 -6.7754 2.00000 119 -6.5868 2.00000 120 -6.5828 2.00000 121 -6.5389 2.00000 122 -6.5057 2.00000 123 -6.4312 2.00000 124 -6.4217 2.00000 125 -6.1030 2.00000 126 -6.0144 2.00000 127 -5.6029 2.00000 128 -5.6010 2.00000 129 -5.3610 2.00000 130 -5.2850 2.00000 131 -5.1876 2.00000 132 -5.1550 2.00000 133 -5.1486 2.00000 134 -5.1154 2.00000 135 -5.0175 2.00000 136 -4.9582 2.00000 137 -4.8050 2.00000 138 -4.7503 2.00000 139 -4.7219 2.00000 140 -4.7078 2.00000 141 -4.6177 2.00000 142 -4.5577 2.00000 143 -4.3651 2.00000 144 -4.3135 2.00000 145 -4.2177 2.00000 146 -4.2098 2.00000 147 -4.1465 2.00000 148 -4.1371 2.00000 149 -4.0576 2.00000 150 -4.0435 2.00000 151 -3.9163 2.00000 152 -3.9139 2.00000 153 -3.5271 2.00000 154 -3.5131 2.00000 155 -2.6608 2.00000 156 -2.6254 2.00000 157 -2.4324 2.00000 158 -2.4028 1.99999 159 -2.2870 1.72443 160 -2.2773 1.58553 161 -2.2394 0.79751 162 -1.3832 0.00000 163 -0.9596 0.00000 164 -0.4581 0.00000 165 -0.2981 0.00000 166 0.2450 0.00000 167 0.5271 0.00000 168 1.1294 0.00000 169 1.5097 0.00000 170 1.6638 0.00000 171 1.9403 0.00000 172 1.9530 0.00000 173 2.4664 0.00000 174 2.5001 0.00000 175 2.5249 0.00000 176 2.6481 0.00000 177 2.7764 0.00000 178 2.8431 0.00000 179 2.9633 0.00000 180 2.9891 0.00000 181 3.1799 0.00000 182 3.1879 0.00000 183 3.4648 0.00000 184 3.5078 0.00000 185 3.5720 0.00000 186 3.6504 0.00000 187 3.6685 0.00000 188 3.7748 0.00000 189 3.8078 0.00000 190 3.8150 0.00000 191 3.9431 0.00000 192 4.0475 0.00000 193 4.0742 0.00000 194 4.1735 0.00000 195 4.1806 0.00000 196 4.2363 0.00000 197 4.3334 0.00000 198 4.4075 0.00000 199 4.4405 0.00000 200 4.5316 0.00000 201 4.5818 0.00000 202 4.5855 0.00000 203 4.6639 0.00000 204 4.7485 0.00000 205 4.7501 0.00000 206 4.8165 0.00000 207 4.8918 0.00000 208 5.0464 0.00000 209 5.1814 0.00000 210 5.1863 0.00000 211 5.2972 0.00000 212 5.3129 0.00000 213 5.3516 0.00000 214 5.4223 0.00000 215 5.5479 0.00000 216 5.5858 0.00000 217 5.6230 0.00000 218 5.6588 0.00000 219 5.7404 0.00000 220 5.7626 0.00000 221 5.8343 0.00000 222 5.9090 0.00000 223 5.9182 0.00000 224 6.0525 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6608 2.00000 2 -27.6608 2.00000 3 -26.3836 2.00000 4 -26.3836 2.00000 5 -26.2522 2.00000 6 -26.2522 2.00000 7 -25.5198 2.00000 8 -25.5198 2.00000 9 -24.8865 2.00000 10 -24.8864 2.00000 11 -24.6735 2.00000 12 -24.6735 2.00000 13 -24.4101 2.00000 14 -24.4101 2.00000 15 -24.1903 2.00000 16 -24.1903 2.00000 17 -23.5706 2.00000 18 -23.5706 2.00000 19 -23.4848 2.00000 20 -23.4848 2.00000 21 -23.3352 2.00000 22 -23.3352 2.00000 23 -22.9023 2.00000 24 -22.9023 2.00000 25 -22.8226 2.00000 26 -22.8226 2.00000 27 -22.0988 2.00000 28 -22.0988 2.00000 29 -21.9448 2.00000 30 -21.9448 2.00000 31 -21.4964 2.00000 32 -21.4964 2.00000 33 -21.2958 2.00000 34 -21.2958 2.00000 35 -20.7296 2.00000 36 -20.7295 2.00000 37 -20.6112 2.00000 38 -20.6112 2.00000 39 -20.4764 2.00000 40 -20.4763 2.00000 41 -14.3149 2.00000 42 -14.3149 2.00000 43 -14.0834 2.00000 44 -14.0834 2.00000 45 -13.9218 2.00000 46 -13.9218 2.00000 47 -13.3554 2.00000 48 -13.3554 2.00000 49 -12.7989 2.00000 50 -12.7989 2.00000 51 -12.5753 2.00000 52 -12.5753 2.00000 53 -12.1926 2.00000 54 -12.1926 2.00000 55 -11.4991 2.00000 56 -11.4991 2.00000 57 -11.2345 2.00000 58 -11.2345 2.00000 59 -11.1305 2.00000 60 -11.1305 2.00000 61 -10.8918 2.00000 62 -10.8918 2.00000 63 -10.8038 2.00000 64 -10.8038 2.00000 65 -10.7588 2.00000 66 -10.7588 2.00000 67 -10.4280 2.00000 68 -10.4280 2.00000 69 -10.3261 2.00000 70 -10.3261 2.00000 71 -10.1381 2.00000 72 -10.1381 2.00000 73 -9.9181 2.00000 74 -9.9181 2.00000 75 -9.8016 2.00000 76 -9.8016 2.00000 77 -9.6807 2.00000 78 -9.6807 2.00000 79 -9.5621 2.00000 80 -9.5620 2.00000 81 -9.3709 2.00000 82 -9.3709 2.00000 83 -9.2148 2.00000 84 -9.2148 2.00000 85 -9.0303 2.00000 86 -9.0303 2.00000 87 -8.7688 2.00000 88 -8.7688 2.00000 89 -8.3396 2.00000 90 -8.3396 2.00000 91 -8.1621 2.00000 92 -8.1621 2.00000 93 -8.0139 2.00000 94 -8.0139 2.00000 95 -7.9494 2.00000 96 -7.9494 2.00000 97 -7.7692 2.00000 98 -7.7692 2.00000 99 -7.6961 2.00000 100 -7.6961 2.00000 101 -7.6306 2.00000 102 -7.6306 2.00000 103 -7.4347 2.00000 104 -7.4347 2.00000 105 -7.3433 2.00000 106 -7.3433 2.00000 107 -7.2322 2.00000 108 -7.2321 2.00000 109 -7.1964 2.00000 110 -7.1964 2.00000 111 -7.1099 2.00000 112 -7.1098 2.00000 113 -6.9274 2.00000 114 -6.9274 2.00000 115 -6.8723 2.00000 116 -6.8723 2.00000 117 -6.7829 2.00000 118 -6.7829 2.00000 119 -6.6188 2.00000 120 -6.6188 2.00000 121 -6.5051 2.00000 122 -6.5051 2.00000 123 -6.3610 2.00000 124 -6.3609 2.00000 125 -6.0824 2.00000 126 -6.0824 2.00000 127 -5.4867 2.00000 128 -5.4867 2.00000 129 -5.2567 2.00000 130 -5.2567 2.00000 131 -5.1917 2.00000 132 -5.1917 2.00000 133 -5.1370 2.00000 134 -5.1369 2.00000 135 -5.0698 2.00000 136 -5.0698 2.00000 137 -4.7294 2.00000 138 -4.7294 2.00000 139 -4.6289 2.00000 140 -4.6289 2.00000 141 -4.5920 2.00000 142 -4.5920 2.00000 143 -4.3487 2.00000 144 -4.3486 2.00000 145 -4.2098 2.00000 146 -4.2098 2.00000 147 -4.1523 2.00000 148 -4.1523 2.00000 149 -4.0658 2.00000 150 -4.0658 2.00000 151 -3.9554 2.00000 152 -3.9554 2.00000 153 -3.5141 2.00000 154 -3.5141 2.00000 155 -2.6397 2.00000 156 -2.6397 2.00000 157 -2.4231 2.00000 158 -2.4230 2.00000 159 -2.2780 1.59576 160 -2.2778 1.59347 161 -2.2245 0.49739 162 -2.2245 0.49739 163 -0.2851 0.00000 164 -0.2851 0.00000 165 0.3522 0.00000 166 0.3522 0.00000 167 0.8274 0.00000 168 0.8274 0.00000 169 1.1868 0.00000 170 1.1868 0.00000 171 1.5825 0.00000 172 1.5825 0.00000 173 2.3253 0.00000 174 2.3253 0.00000 175 2.4045 0.00000 176 2.4046 0.00000 177 2.9312 0.00000 178 2.9313 0.00000 179 3.1052 0.00000 180 3.1052 0.00000 181 3.3090 0.00000 182 3.3091 0.00000 183 3.3577 0.00000 184 3.3577 0.00000 185 3.5362 0.00000 186 3.5364 0.00000 187 3.7159 0.00000 188 3.7160 0.00000 189 3.8045 0.00000 190 3.8046 0.00000 191 3.9780 0.00000 192 3.9780 0.00000 193 4.1498 0.00000 194 4.1498 0.00000 195 4.2830 0.00000 196 4.2830 0.00000 197 4.3709 0.00000 198 4.3712 0.00000 199 4.5058 0.00000 200 4.5060 0.00000 201 4.6240 0.00000 202 4.6251 0.00000 203 4.8292 0.00000 204 4.8292 0.00000 205 4.9082 0.00000 206 4.9083 0.00000 207 5.0822 0.00000 208 5.0827 0.00000 209 5.1694 0.00000 210 5.1695 0.00000 211 5.2527 0.00000 212 5.2527 0.00000 213 5.3896 0.00000 214 5.3901 0.00000 215 5.4609 0.00000 216 5.4610 0.00000 217 5.5139 0.00000 218 5.5141 0.00000 219 5.7176 0.00000 220 5.7179 0.00000 221 5.8311 0.00000 222 5.8315 0.00000 223 5.9194 0.00000 224 5.9195 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6606 2.00000 2 -27.6562 2.00000 3 -26.3943 2.00000 4 -26.3655 2.00000 5 -26.2719 2.00000 6 -26.2385 2.00000 7 -25.5218 2.00000 8 -25.5207 2.00000 9 -24.8863 2.00000 10 -24.8862 2.00000 11 -24.6576 2.00000 12 -24.6494 2.00000 13 -24.4992 2.00000 14 -24.4075 2.00000 15 -24.2387 2.00000 16 -24.2039 2.00000 17 -23.5442 2.00000 18 -23.5050 2.00000 19 -23.4956 2.00000 20 -23.4349 2.00000 21 -23.3478 2.00000 22 -23.3100 2.00000 23 -22.9543 2.00000 24 -22.9523 2.00000 25 -22.7826 2.00000 26 -22.7782 2.00000 27 -22.0984 2.00000 28 -22.0960 2.00000 29 -21.9528 2.00000 30 -21.9488 2.00000 31 -21.5073 2.00000 32 -21.4557 2.00000 33 -21.3338 2.00000 34 -21.2764 2.00000 35 -20.7624 2.00000 36 -20.7192 2.00000 37 -20.6117 2.00000 38 -20.6109 2.00000 39 -20.4922 2.00000 40 -20.4409 2.00000 41 -14.3032 2.00000 42 -14.3028 2.00000 43 -14.1373 2.00000 44 -14.0854 2.00000 45 -14.0786 2.00000 46 -13.9577 2.00000 47 -13.3762 2.00000 48 -13.3519 2.00000 49 -12.8770 2.00000 50 -12.7995 2.00000 51 -12.5929 2.00000 52 -12.5927 2.00000 53 -12.1989 2.00000 54 -11.8199 2.00000 55 -11.4616 2.00000 56 -11.4574 2.00000 57 -11.3114 2.00000 58 -11.2528 2.00000 59 -11.2500 2.00000 60 -11.1001 2.00000 61 -10.8940 2.00000 62 -10.8922 2.00000 63 -10.8356 2.00000 64 -10.7664 2.00000 65 -10.6681 2.00000 66 -10.5620 2.00000 67 -10.4458 2.00000 68 -10.3988 2.00000 69 -10.3720 2.00000 70 -10.2386 2.00000 71 -10.1522 2.00000 72 -10.1240 2.00000 73 -9.8831 2.00000 74 -9.8767 2.00000 75 -9.8251 2.00000 76 -9.8016 2.00000 77 -9.7846 2.00000 78 -9.7093 2.00000 79 -9.6658 2.00000 80 -9.4654 2.00000 81 -9.2994 2.00000 82 -9.2782 2.00000 83 -9.2678 2.00000 84 -9.1665 2.00000 85 -9.0865 2.00000 86 -9.0599 2.00000 87 -8.8462 2.00000 88 -8.6888 2.00000 89 -8.3808 2.00000 90 -8.3260 2.00000 91 -8.2440 2.00000 92 -8.0881 2.00000 93 -8.0136 2.00000 94 -8.0004 2.00000 95 -7.9829 2.00000 96 -7.9590 2.00000 97 -7.8205 2.00000 98 -7.8036 2.00000 99 -7.7564 2.00000 100 -7.7346 2.00000 101 -7.6151 2.00000 102 -7.5913 2.00000 103 -7.5154 2.00000 104 -7.4713 2.00000 105 -7.3382 2.00000 106 -7.3275 2.00000 107 -7.2608 2.00000 108 -7.2344 2.00000 109 -7.1716 2.00000 110 -7.1595 2.00000 111 -7.0620 2.00000 112 -7.0492 2.00000 113 -6.9469 2.00000 114 -6.9273 2.00000 115 -6.8912 2.00000 116 -6.8493 2.00000 117 -6.8155 2.00000 118 -6.7685 2.00000 119 -6.6419 2.00000 120 -6.6109 2.00000 121 -6.5469 2.00000 122 -6.5040 2.00000 123 -6.3530 2.00000 124 -6.3180 2.00000 125 -6.1117 2.00000 126 -6.0870 2.00000 127 -5.6157 2.00000 128 -5.5880 2.00000 129 -5.3123 2.00000 130 -5.2905 2.00000 131 -5.2331 2.00000 132 -5.1596 2.00000 133 -5.1484 2.00000 134 -5.1072 2.00000 135 -4.9872 2.00000 136 -4.9675 2.00000 137 -4.7993 2.00000 138 -4.7895 2.00000 139 -4.6797 2.00000 140 -4.6536 2.00000 141 -4.6120 2.00000 142 -4.5601 2.00000 143 -4.4641 2.00000 144 -4.2756 2.00000 145 -4.2341 2.00000 146 -4.2107 2.00000 147 -4.1521 2.00000 148 -4.1305 2.00000 149 -4.0572 2.00000 150 -4.0352 2.00000 151 -3.9337 2.00000 152 -3.9026 2.00000 153 -3.5236 2.00000 154 -3.5102 2.00000 155 -2.6700 2.00000 156 -2.6239 2.00000 157 -2.4298 2.00000 158 -2.3987 1.99998 159 -2.2814 1.64855 160 -2.2808 1.63946 161 -1.9043 0.00000 162 -1.8727 0.00000 163 -0.9168 0.00000 164 -0.7722 0.00000 165 0.1847 0.00000 166 0.2701 0.00000 167 0.9812 0.00000 168 1.0903 0.00000 169 1.6229 0.00000 170 1.6471 0.00000 171 1.8265 0.00000 172 1.9068 0.00000 173 2.0271 0.00000 174 2.1399 0.00000 175 2.4623 0.00000 176 2.5233 0.00000 177 2.6539 0.00000 178 2.7906 0.00000 179 2.8876 0.00000 180 2.9684 0.00000 181 3.3048 0.00000 182 3.3168 0.00000 183 3.4383 0.00000 184 3.4539 0.00000 185 3.6375 0.00000 186 3.7140 0.00000 187 3.7267 0.00000 188 3.7957 0.00000 189 3.8163 0.00000 190 3.8970 0.00000 191 3.9423 0.00000 192 4.0217 0.00000 193 4.0914 0.00000 194 4.1055 0.00000 195 4.2612 0.00000 196 4.3941 0.00000 197 4.4260 0.00000 198 4.4621 0.00000 199 4.5425 0.00000 200 4.5445 0.00000 201 4.6186 0.00000 202 4.7153 0.00000 203 4.7567 0.00000 204 4.7579 0.00000 205 4.8640 0.00000 206 4.9325 0.00000 207 4.9968 0.00000 208 5.0842 0.00000 209 5.2022 0.00000 210 5.2297 0.00000 211 5.2617 0.00000 212 5.2953 0.00000 213 5.3912 0.00000 214 5.4236 0.00000 215 5.4421 0.00000 216 5.5640 0.00000 217 5.5797 0.00000 218 5.6641 0.00000 219 5.6659 0.00000 220 5.7203 0.00000 221 5.8347 0.00000 222 5.8475 0.00000 223 5.9043 0.00000 224 5.9316 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 0.000 0.000 0.005 0.000 9.671 30.908 0.001 0.008 0.001 0.002 0.017 0.002 0.000 0.001 6.932 0.001 -0.000 10.359 0.001 -0.001 0.002 0.008 0.001 6.932 0.000 0.001 10.358 0.001 0.000 0.001 -0.000 0.000 6.932 -0.001 0.001 10.358 0.000 0.002 10.359 0.001 -0.001 14.566 0.002 -0.002 0.005 0.017 0.001 10.358 0.001 0.002 14.565 0.001 0.000 0.002 -0.001 0.001 10.358 -0.002 0.001 14.564 -0.001 -0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.000 0.001 0.005 0.001 0.000 0.006 0.001 0.000 0.000 0.000 -0.001 0.006 -0.001 -0.001 0.007 -0.001 0.000 0.001 0.000 0.000 0.007 0.000 0.000 0.008 -0.001 -0.001 -0.001 0.001 0.000 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.892 -0.043 -0.007 -0.026 -0.006 0.001 0.003 0.001 0.009 0.008 -0.003 0.004 0.014 -0.043 0.002 0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.007 0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.026 0.001 0.003 0.103 0.002 -0.000 -0.011 -0.000 -0.002 -0.001 0.003 0.006 -0.010 -0.006 0.000 0.005 0.002 0.113 -0.001 -0.000 -0.012 -0.004 -0.002 0.005 -0.017 0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.008 -0.000 0.003 -0.001 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.001 0.003 0.005 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 0.004 -0.000 -0.002 0.006 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 0.000 0.014 -0.001 -0.003 -0.010 0.001 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289764 Edisp (eV): -5.00111 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78199.50784 78059.19075-84529.83509 -214.09739 1009.58693 396.65996 Hartree 83005.49673 83233.67131-77197.04055 -144.87672 491.04631 221.50054 E(xc) -1468.28759 -1470.92297 -1471.64234 -0.51492 2.91479 0.79005 Local ************************157424.64437 352.50389 -1369.48599 -569.95538 n-local -844.12928 -844.24522 -850.60111 0.60855 4.96407 0.55457 augment 205.18170 214.91413 216.26726 0.28969 -8.67694 -3.11651 Kinetic 6036.05791 6171.36537 6198.98204 5.64137 -129.43029 -43.69037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.56573 -6.94229 -5.91324 -0.02944 0.33234 0.00105 ------------------------------------------------------------------------------------- Total 4.01551 -0.17712 -2.40002 -0.47497 1.25121 2.74392 in kB 3.46620 -0.15289 -2.07170 -0.40999 1.08005 2.36856 external pressure = 0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.375E+01 -.467E+01 0.148E+03 0.361E+01 0.452E+01 -.149E+03 0.200E+00 0.246E+00 0.852E+00 0.132E-03 -.526E-03 0.413E-02 -.375E+01 -.468E+01 0.148E+03 0.361E+01 0.452E+01 -.149E+03 0.200E+00 0.246E+00 0.852E+00 -.284E-03 0.139E-02 0.440E-02 -.116E+01 -.196E+01 -.279E+03 0.863E+00 0.226E+01 0.277E+03 0.393E+00 -.141E+00 0.201E+01 0.605E-05 -.173E-03 0.554E-02 -.116E+01 -.196E+01 -.279E+03 0.863E+00 0.226E+01 0.277E+03 0.393E+00 -.141E+00 0.201E+01 0.156E-05 -.133E-03 0.557E-02 0.280E+01 -.127E+02 -.275E+03 -.401E+01 0.131E+02 0.270E+03 0.145E+01 -.178E+00 0.418E+01 0.187E-02 0.593E-03 0.150E-01 0.581E+01 0.748E+01 0.996E+03 -.697E+01 -.840E+01 -.100E+04 0.147E+01 0.594E+00 0.495E+01 0.206E-02 -.943E-03 0.219E-01 0.280E+01 -.127E+02 -.275E+03 -.401E+01 0.131E+02 0.270E+03 0.145E+01 -.178E+00 0.418E+01 0.200E-02 0.994E-03 0.156E-01 0.581E+01 0.748E+01 0.996E+03 -.697E+01 -.840E+01 -.100E+04 0.147E+01 0.594E+00 0.495E+01 0.403E-02 -.870E-03 0.872E-02 -.143E+03 0.124E+03 -.363E+03 0.172E+03 -.149E+03 0.368E+03 -.288E+02 0.247E+02 -.547E+01 0.893E-02 0.133E-02 0.199E-01 0.219E+03 -.171E+03 0.111E+04 -.252E+03 0.203E+03 -.112E+04 0.331E+02 -.317E+02 0.140E+02 -.163E-02 0.993E-02 0.103E-01 -.143E+03 0.124E+03 -.363E+03 0.172E+03 -.149E+03 0.368E+03 -.288E+02 0.247E+02 -.547E+01 0.892E-02 0.136E-02 0.194E-01 0.219E+03 -.171E+03 0.111E+04 -.252E+03 0.203E+03 -.112E+04 0.331E+02 -.317E+02 0.140E+02 -.102E-01 0.223E-01 0.111E-01 0.773E+01 -.138E+03 -.663E+03 -.853E+01 0.164E+03 0.689E+03 0.771E+00 -.257E+02 -.263E+02 -.498E-02 0.161E-02 0.271E-01 -.409E+01 0.218E+03 0.127E+04 0.556E+01 -.255E+03 -.131E+04 -.151E+01 0.370E+02 0.374E+02 -.539E-03 -.115E-01 0.106E-02 0.773E+01 -.138E+03 -.663E+03 -.853E+01 0.164E+03 0.689E+03 0.771E+00 -.257E+02 -.263E+02 -.493E-02 0.197E-02 0.272E-01 -.409E+01 0.218E+03 0.127E+04 0.556E+01 -.255E+03 -.131E+04 -.151E+01 0.370E+02 0.374E+02 -.266E-03 0.977E-03 0.570E-02 -.546E+02 -.112E+03 0.238E+03 0.643E+02 0.131E+03 -.281E+03 -.968E+01 -.189E+02 0.427E+02 -.417E-02 -.107E-02 0.243E-01 0.715E+02 0.118E+03 0.544E+03 -.792E+02 -.134E+03 -.512E+03 0.767E+01 0.160E+02 -.312E+02 0.273E-03 -.421E-02 0.351E-01 -.546E+02 -.112E+03 0.238E+03 0.643E+02 0.131E+03 -.281E+03 -.968E+01 -.189E+02 0.427E+02 -.389E-02 0.340E-03 0.250E-01 0.715E+02 0.118E+03 0.544E+03 -.792E+02 -.134E+03 -.512E+03 0.767E+01 0.160E+02 -.312E+02 0.343E-02 0.418E-02 0.211E-01 0.201E+03 0.112E+03 -.252E+03 -.239E+03 -.135E+03 0.250E+03 0.379E+02 0.233E+02 0.217E+01 0.185E-02 -.733E-02 0.234E-01 -.271E+03 -.970E+02 0.101E+04 0.311E+03 0.114E+03 -.102E+04 -.392E+02 -.174E+02 0.370E+01 0.191E-01 0.103E-01 0.993E-02 0.201E+03 0.112E+03 -.252E+03 -.239E+03 -.135E+03 0.250E+03 0.379E+02 0.233E+02 0.217E+01 0.198E-02 -.726E-02 0.243E-01 -.271E+03 -.970E+02 0.101E+04 0.311E+03 0.114E+03 -.102E+04 -.392E+02 -.174E+02 0.370E+01 0.972E-02 0.235E-02 0.595E-02 -.960E+01 -.242E+02 0.215E+03 -.111E+02 0.236E+02 -.246E+03 0.206E+02 0.578E+00 0.307E+02 -.612E-02 -.428E-02 0.936E-02 0.301E+02 0.454E+02 0.607E+03 -.220E+02 -.525E+02 -.578E+03 -.828E+01 0.698E+01 -.294E+02 -.308E-02 -.706E-02 0.153E-01 -.960E+01 -.242E+02 0.215E+03 -.111E+02 0.236E+02 -.246E+03 0.206E+02 0.578E+00 0.307E+02 -.559E-02 -.192E-02 0.868E-02 0.301E+02 0.454E+02 0.607E+03 -.220E+02 -.525E+02 -.578E+03 -.828E+01 0.698E+01 -.294E+02 -.783E-02 0.308E-02 0.164E-01 -.323E+02 0.370E+02 0.272E+02 0.704E+02 -.519E+02 -.297E+02 -.381E+02 0.146E+02 0.251E+01 0.613E-02 0.146E-02 0.199E-03 0.429E+02 -.640E+02 0.766E+03 -.697E+02 0.740E+02 -.754E+03 0.268E+02 -.988E+01 -.118E+02 0.401E-02 0.162E-01 0.145E-01 -.323E+02 0.370E+02 0.272E+02 0.704E+02 -.519E+02 -.297E+02 -.381E+02 0.146E+02 0.251E+01 0.659E-02 -.377E-03 0.390E-03 0.429E+02 -.640E+02 0.766E+03 -.697E+02 0.740E+02 -.754E+03 0.268E+02 -.988E+01 -.118E+02 0.657E-03 0.275E-02 0.144E-01 0.606E+02 -.562E+01 0.232E+03 -.931E+02 0.231E+02 -.222E+03 0.326E+02 -.173E+02 -.952E+01 -.754E-02 -.672E-02 0.596E-02 -.507E+02 0.516E+01 0.496E+03 0.366E+02 -.318E+02 -.477E+03 0.145E+02 0.266E+02 -.188E+02 -.705E-02 -.368E-02 0.233E-01 0.606E+02 -.562E+01 0.232E+03 -.931E+02 0.231E+02 -.222E+03 0.326E+02 -.173E+02 -.952E+01 -.819E-02 -.539E-02 0.108E-01 -.507E+02 0.516E+01 0.496E+03 0.366E+02 -.318E+02 -.477E+03 0.145E+02 0.266E+02 -.188E+02 -.102E-01 -.202E-02 0.173E-01 0.130E+02 0.175E+02 -.775E+03 -.231E+02 -.216E+02 0.801E+03 0.105E+02 0.415E+01 -.270E+02 0.298E-03 0.930E-02 0.141E-01 -.388E+02 0.635E+01 -.979E+03 0.268E+02 -.194E-01 0.942E+03 0.121E+02 -.622E+01 0.366E+02 0.208E-02 0.136E-01 0.161E-01 0.130E+02 0.175E+02 -.775E+03 -.231E+02 -.216E+02 0.801E+03 0.105E+02 0.415E+01 -.270E+02 0.308E-03 0.947E-02 0.141E-01 -.388E+02 0.635E+01 -.979E+03 0.268E+02 -.194E-01 0.942E+03 0.121E+02 -.622E+01 0.366E+02 0.209E-02 0.136E-01 0.161E-01 -.115E+02 0.145E+01 -.783E+03 0.295E+02 -.219E+02 0.795E+03 -.179E+02 0.207E+02 -.121E+02 -.501E-02 0.173E-02 0.282E-01 -.527E+01 0.697E+01 -.104E+04 0.410E+02 -.159E+00 0.105E+04 -.358E+02 -.674E+01 -.708E+01 0.864E-02 -.428E-02 0.633E-02 -.115E+02 0.145E+01 -.783E+03 0.295E+02 -.219E+02 0.795E+03 -.179E+02 0.207E+02 -.121E+02 -.499E-02 0.156E-02 0.282E-01 -.527E+01 0.697E+01 -.104E+04 0.410E+02 -.159E+00 0.105E+04 -.358E+02 -.674E+01 -.708E+01 0.865E-02 -.429E-02 0.626E-02 0.310E+01 -.341E+02 -.106E+04 -.315E+01 0.393E+02 0.102E+04 -.738E-01 -.515E+01 0.415E+02 -.266E-02 0.204E-02 0.868E-02 -.117E+02 0.848E+01 -.521E+03 0.130E+02 -.108E+02 0.551E+03 -.156E+01 0.240E+01 -.298E+02 -.725E-02 0.218E-02 0.185E-01 0.310E+01 -.341E+02 -.106E+04 -.315E+01 0.393E+02 0.102E+04 -.738E-01 -.515E+01 0.415E+02 -.266E-02 0.200E-02 0.868E-02 -.117E+02 0.848E+01 -.521E+03 0.130E+02 -.108E+02 0.551E+03 -.156E+01 0.240E+01 -.298E+02 -.721E-02 0.208E-02 0.181E-01 -.133E+01 -.384E+02 -.466E+02 0.319E-01 0.435E+02 0.533E+02 0.129E+01 -.500E+01 -.658E+01 -.349E-03 -.137E-03 0.223E-02 0.519E+01 0.295E+02 0.182E+03 -.344E+01 -.335E+02 -.188E+03 -.175E+01 0.404E+01 0.587E+01 0.849E-04 -.890E-03 0.225E-02 -.133E+01 -.384E+02 -.466E+02 0.319E-01 0.435E+02 0.533E+02 0.129E+01 -.500E+01 -.658E+01 -.311E-03 0.399E-04 0.208E-02 0.519E+01 0.295E+02 0.182E+03 -.344E+01 -.335E+02 -.188E+03 -.175E+01 0.404E+01 0.587E+01 -.165E-02 0.148E-02 0.329E-02 -.593E+02 0.221E+02 0.264E+02 0.664E+02 -.263E+02 -.257E+02 -.707E+01 0.419E+01 -.662E+00 -.451E-03 -.155E-03 0.185E-02 0.398E+02 -.175E+02 0.128E+03 -.450E+02 0.224E+02 -.130E+03 0.519E+01 -.481E+01 0.178E+01 0.243E-03 -.124E-02 0.321E-02 -.593E+02 0.221E+02 0.264E+02 0.664E+02 -.263E+02 -.257E+02 -.707E+01 0.419E+01 -.662E+00 -.325E-03 0.261E-03 0.178E-02 0.398E+02 -.175E+02 0.128E+03 -.450E+02 0.224E+02 -.130E+03 0.519E+01 -.481E+01 0.178E+01 -.303E-03 0.800E-03 0.216E-02 0.498E+02 0.331E+02 0.316E+02 -.567E+02 -.373E+02 -.331E+02 0.676E+01 0.425E+01 0.158E+01 0.414E-03 0.760E-04 0.148E-02 -.373E+02 -.266E+02 0.123E+03 0.437E+02 0.305E+02 -.123E+03 -.638E+01 -.387E+01 -.155E+00 0.320E-03 0.113E-02 0.212E-02 0.498E+02 0.331E+02 0.316E+02 -.567E+02 -.373E+02 -.331E+02 0.676E+01 0.425E+01 0.158E+01 0.481E-03 -.263E-03 0.147E-02 -.373E+02 -.266E+02 0.123E+03 0.437E+02 0.305E+02 -.123E+03 -.638E+01 -.387E+01 -.155E+00 -.912E-03 -.876E-03 0.302E-02 0.256E+02 -.490E+02 -.294E+02 -.279E+02 0.565E+02 0.326E+02 0.224E+01 -.729E+01 -.319E+01 0.439E-03 0.246E-03 0.169E-02 -.129E+02 0.264E+02 0.191E+03 0.138E+02 -.324E+02 -.196E+03 -.876E+00 0.597E+01 0.487E+01 0.942E-03 0.216E-02 0.177E-02 0.256E+02 -.490E+02 -.294E+02 -.279E+02 0.565E+02 0.326E+02 0.224E+01 -.729E+01 -.319E+01 0.493E-03 0.519E-04 0.186E-02 -.129E+02 0.264E+02 0.191E+03 0.138E+02 -.324E+02 -.196E+03 -.876E+00 0.597E+01 0.487E+01 0.277E-04 -.128E-02 0.149E-02 -.557E+02 0.110E+02 0.218E+00 0.631E+02 -.121E+02 0.334E+01 -.734E+01 0.111E+01 -.375E+01 -.865E-05 -.320E-03 0.126E-02 -.678E+01 -.114E+02 0.169E+03 0.422E+01 0.126E+02 -.176E+03 0.239E+01 -.114E+01 0.664E+01 0.642E-03 -.310E-03 0.332E-02 -.557E+02 0.110E+02 0.218E+00 0.631E+02 -.121E+02 0.334E+01 -.734E+01 0.111E+01 -.375E+01 0.530E-04 -.193E-03 0.191E-02 -.678E+01 -.114E+02 0.169E+03 0.422E+01 0.126E+02 -.176E+03 0.239E+01 -.114E+01 0.664E+01 -.759E-03 -.259E-04 0.139E-02 0.714E+01 0.322E+02 0.101E+03 -.743E+01 -.365E+02 -.106E+03 0.185E+00 0.420E+01 0.524E+01 -.268E-03 -.396E-03 0.135E-02 -.514E+02 -.582E+02 0.668E+02 0.565E+02 0.644E+02 -.649E+02 -.498E+01 -.630E+01 -.209E+01 0.138E-03 0.357E-04 0.246E-02 0.714E+01 0.322E+02 0.101E+03 -.743E+01 -.365E+02 -.106E+03 0.185E+00 0.420E+01 0.524E+01 -.473E-03 -.472E-03 0.279E-02 -.514E+02 -.582E+02 0.668E+02 0.565E+02 0.644E+02 -.649E+02 -.498E+01 -.630E+01 -.209E+01 -.172E-03 -.247E-03 0.182E-02 0.199E+02 -.225E+02 -.617E+02 -.218E+02 0.267E+02 0.572E+02 0.185E+01 -.425E+01 0.465E+01 0.382E-03 0.437E-04 0.329E-02 0.320E+02 0.509E+02 -.234E+03 -.359E+02 -.556E+02 0.239E+03 0.397E+01 0.470E+01 -.542E+01 -.173E-03 0.517E-03 0.182E-02 0.199E+02 -.225E+02 -.617E+02 -.218E+02 0.267E+02 0.572E+02 0.185E+01 -.425E+01 0.465E+01 0.383E-03 0.806E-04 0.326E-02 0.320E+02 0.509E+02 -.234E+03 -.359E+02 -.556E+02 0.239E+03 0.397E+01 0.470E+01 -.542E+01 -.173E-03 0.517E-03 0.183E-02 -.364E+02 0.159E+02 -.962E+02 0.410E+02 -.183E+02 0.941E+02 -.498E+01 0.253E+01 0.233E+01 0.208E-03 0.313E-03 0.287E-02 -.765E+02 -.266E+02 -.203E+03 0.835E+02 0.290E+02 0.206E+03 -.713E+01 -.248E+01 -.281E+01 -.375E-03 0.513E-03 0.182E-02 -.364E+02 0.159E+02 -.962E+02 0.410E+02 -.183E+02 0.941E+02 -.498E+01 0.253E+01 0.233E+01 0.214E-03 0.355E-03 0.287E-02 -.765E+02 -.266E+02 -.203E+03 0.835E+02 0.290E+02 0.206E+03 -.713E+01 -.248E+01 -.281E+01 -.374E-03 0.517E-03 0.183E-02 0.320E+02 0.642E+01 -.795E+02 -.373E+02 -.869E+01 0.755E+02 0.506E+01 0.217E+01 0.399E+01 -.556E-03 -.201E-03 0.334E-02 0.722E+02 -.327E+02 -.207E+03 -.789E+02 0.357E+02 0.210E+03 0.675E+01 -.318E+01 -.313E+01 0.215E-04 0.244E-05 0.178E-02 0.320E+02 0.642E+01 -.795E+02 -.373E+02 -.869E+01 0.755E+02 0.506E+01 0.217E+01 0.399E+01 -.553E-03 -.243E-03 0.335E-02 0.722E+02 -.327E+02 -.207E+03 -.789E+02 0.357E+02 0.210E+03 0.675E+01 -.318E+01 -.313E+01 0.222E-04 -.218E-06 0.177E-02 0.421E+01 -.681E+02 -.133E+03 -.475E+01 0.761E+02 0.134E+03 0.610E+00 -.815E+01 -.620E+00 -.403E-04 -.196E-03 0.313E-02 0.128E+02 0.470E+02 -.127E+03 -.147E+02 -.528E+02 0.123E+03 0.180E+01 0.574E+01 0.413E+01 0.515E-03 0.188E-03 0.237E-02 0.421E+01 -.681E+02 -.133E+03 -.475E+01 0.761E+02 0.134E+03 0.610E+00 -.815E+01 -.620E+00 -.378E-04 -.214E-03 0.315E-02 0.128E+02 0.470E+02 -.127E+03 -.147E+02 -.528E+02 0.123E+03 0.180E+01 0.574E+01 0.413E+01 0.517E-03 0.194E-03 0.235E-02 0.689E+02 -.135E+00 -.229E+03 -.756E+02 -.102E+00 0.234E+03 0.663E+01 0.214E+00 -.479E+01 0.177E-03 0.246E-05 0.742E-03 0.360E+02 0.512E+01 -.242E+02 -.424E+02 -.591E+01 0.202E+02 0.643E+01 0.824E+00 0.409E+01 -.568E-03 -.102E-03 0.298E-02 0.689E+02 -.135E+00 -.229E+03 -.756E+02 -.102E+00 0.234E+03 0.663E+01 0.214E+00 -.479E+01 0.178E-03 -.123E-05 0.743E-03 0.360E+02 0.512E+01 -.242E+02 -.424E+02 -.591E+01 0.202E+02 0.643E+01 0.824E+00 0.409E+01 -.553E-03 -.121E-03 0.290E-02 -.681E+02 -.290E+01 -.230E+03 0.749E+02 0.289E+01 0.235E+03 -.670E+01 0.250E-02 -.489E+01 -.488E-04 0.740E-05 0.829E-03 -.356E+02 0.117E+01 -.214E+02 0.422E+02 -.136E+01 0.165E+02 -.626E+01 0.178E+00 0.468E+01 0.681E-05 0.103E-03 0.265E-02 -.681E+02 -.290E+01 -.230E+03 0.749E+02 0.289E+01 0.235E+03 -.670E+01 0.250E-02 -.489E+01 -.488E-04 0.110E-04 0.829E-03 -.356E+02 0.117E+01 -.214E+02 0.422E+02 -.136E+01 0.165E+02 -.626E+01 0.178E+00 0.468E+01 0.297E-05 0.127E-03 0.275E-02 ----------------------------------------------------------------------------------------------- -.336E+02 -.643E+02 -.540E+02 -.583E-12 0.248E-12 0.173E-11 0.337E+02 0.643E+02 0.532E+02 -.151E-01 0.686E-01 0.797E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03638 -0.05279 15.18090 0.073137 0.085051 -0.101630 3.56886 4.89750 15.18090 0.073137 0.085051 -0.101630 6.76888 8.95148 21.09268 0.083396 0.151706 -0.094568 3.16364 4.00118 21.09268 0.083396 0.151706 -0.094568 3.21140 8.15111 18.40846 0.245847 0.208322 -0.583380 4.00680 1.82558 12.43663 0.303784 -0.311604 -0.175225 6.81664 3.20081 18.40846 0.245847 0.208322 -0.583380 0.40157 6.77588 12.43663 0.303784 -0.311604 -0.175225 0.71851 2.23179 18.73526 -0.058540 0.065350 0.131831 6.57726 7.78377 12.19137 -0.279662 0.357381 -0.079767 4.32374 7.18209 18.73526 -0.058540 0.065350 0.131831 2.97203 2.83348 12.19137 -0.279662 0.357381 -0.079767 3.16086 9.19801 19.51081 -0.042548 -0.286066 0.074936 4.04320 0.78557 11.42212 -0.037003 -0.117541 -0.157622 6.76610 4.24771 19.51081 -0.042548 -0.286066 0.074936 0.43797 5.73586 11.42212 -0.037003 -0.117541 -0.157622 3.51847 8.78791 17.12306 -0.033187 0.019418 0.135716 3.71607 1.17617 13.80734 -0.010993 -0.040795 0.187557 7.12371 3.83761 17.12306 -0.033187 0.019418 0.135716 0.11084 6.12647 13.80734 -0.010993 -0.040795 0.187557 1.92804 7.42365 18.37866 -0.053257 -0.095697 0.149767 5.35586 2.48044 12.56012 -0.048450 0.009665 0.075032 5.53327 2.47335 18.37866 -0.053257 -0.095697 0.149767 1.75062 7.43073 12.56012 -0.048450 0.009665 0.075032 1.49538 0.66586 16.40691 -0.061481 -0.020534 -0.173758 5.53786 9.16759 14.19996 -0.168007 -0.135417 0.031443 5.10061 5.61616 16.40691 -0.061481 -0.020534 -0.173758 1.93263 4.21729 14.19996 -0.168007 -0.135417 0.031443 2.45408 4.96983 17.01983 0.008039 -0.199825 0.028504 4.93702 4.86707 13.67692 -0.111133 0.127827 0.286123 6.05931 0.01953 17.01983 0.008039 -0.199825 0.028504 1.33179 9.81736 13.67692 -0.111133 0.127827 0.286123 0.21667 7.82106 15.82033 0.098550 0.152868 0.004251 6.52647 1.94135 14.87469 0.319100 -0.032740 0.184391 3.82190 2.87076 15.82033 0.098550 0.152868 0.004251 2.92124 6.89165 14.87469 0.319100 -0.032740 0.184391 1.03348 0.36446 20.49097 0.377353 0.073782 -0.197339 1.05529 7.71806 22.06606 0.091927 0.141285 -0.098059 4.63872 5.31475 20.49097 0.377353 0.073782 -0.197339 4.66052 2.76776 22.06606 0.091927 0.141285 -0.098059 1.61820 5.19389 20.65238 0.080052 0.291804 0.218287 1.87964 2.53771 22.04389 -0.021902 0.065715 0.033486 5.22343 0.24360 20.65238 0.080052 0.291804 0.218287 5.48487 7.48801 22.04389 -0.021902 0.065715 0.033486 3.18119 5.16725 23.01020 -0.117700 0.018253 -0.054758 3.19343 2.77188 19.52189 -0.229027 0.031112 0.196384 6.78643 0.21695 23.01020 -0.117700 0.018253 -0.054758 6.79867 7.72217 19.52189 -0.229027 0.031112 0.196384 1.36531 1.23420 17.18463 -0.033871 0.065775 0.078222 5.77502 8.62379 13.39183 0.030049 0.040348 -0.024469 4.97055 6.18449 17.18463 -0.033871 0.065775 0.078222 2.16979 3.67349 13.39183 0.030049 0.040348 -0.024469 2.33544 0.17756 16.51185 0.095067 -0.016915 0.050692 4.83336 9.82904 13.93913 0.022589 0.020669 0.055866 5.94067 5.12786 16.51185 0.095067 -0.016915 0.050692 1.22812 4.87875 13.93913 0.022589 0.020669 0.055866 1.62525 4.47722 16.83901 -0.120720 -0.041658 0.045983 5.79738 5.37039 13.69307 -0.053757 0.012576 0.041655 5.23049 9.42751 16.83901 -0.120720 -0.041658 0.045983 2.19215 0.42009 13.69307 -0.053757 0.012576 0.041655 2.16849 5.82555 17.39006 -0.057091 0.180593 0.023712 5.06239 4.10152 13.06293 0.043684 -0.067625 -0.045797 5.77373 0.87525 17.39006 -0.057091 0.180593 0.023712 1.45716 9.05182 13.06293 0.043684 -0.067625 -0.045797 1.08018 7.68433 16.24906 0.055606 -0.029125 -0.198636 6.19715 2.11897 13.94011 -0.182061 0.058922 -0.086128 4.68542 2.73403 16.24906 0.055606 -0.029125 -0.198636 2.59191 7.06926 13.94011 -0.182061 0.058922 -0.086128 0.21384 7.18291 15.02702 -0.097114 -0.063665 0.114973 7.11295 2.68697 15.10575 0.071330 -0.139126 -0.159387 3.81908 2.23261 15.02702 -0.097114 -0.063665 0.114973 3.50771 7.63727 15.10575 0.071330 -0.139126 -0.159387 0.75524 1.02885 19.76382 -0.051000 -0.107837 0.154141 0.60657 7.16125 22.73471 0.081364 0.006407 0.044220 4.36047 5.97914 19.76382 -0.051000 -0.107837 0.154141 4.21181 2.21096 22.73471 0.081364 0.006407 0.044220 1.88374 9.83180 20.08261 -0.395397 0.091823 0.167596 1.91659 8.01141 22.43434 -0.155327 -0.072416 0.002572 5.48897 4.88151 20.08261 -0.395397 0.091823 0.167596 5.52182 3.06112 22.43434 -0.155327 -0.072416 0.002572 0.85922 4.87991 20.06279 -0.161694 -0.100306 0.004765 1.05276 2.91005 22.41310 0.106425 -0.110944 -0.093106 4.46446 -0.07039 20.06279 -0.161694 -0.100306 0.004765 4.65800 7.86035 22.41310 0.106425 -0.110944 -0.093106 1.54100 6.16782 20.72281 0.085093 -0.241154 -0.093736 1.60559 1.75380 21.47679 -0.027829 -0.037184 -0.004548 5.14623 1.21752 20.72281 0.085093 -0.241154 -0.093736 5.21083 6.70409 21.47679 -0.027829 -0.037184 -0.004548 2.40330 5.13769 23.60107 -0.087250 -0.033459 0.001784 2.36499 2.66696 18.98477 -0.017792 0.038348 0.045890 6.00853 0.18740 23.60107 -0.087250 -0.033459 0.001784 5.97023 7.61725 18.98477 -0.017792 0.038348 0.045890 0.34875 0.21001 23.60416 0.173990 -0.016735 0.038851 0.37381 7.70295 18.92363 0.267414 0.003370 -0.186716 3.95399 5.16031 23.60416 0.173990 -0.016735 0.038851 3.97904 2.75266 18.92363 0.267414 0.003370 -0.186716 ----------------------------------------------------------------------------------- total drift: -0.004983 -0.003101 -0.001732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8429908431 eV energy without entropy= -501.7884412174 energy(sigma->0) = -501.81571603 d Force = 0.4055561E-01[ 0.356E-01, 0.455E-01] d Energy = 0.4058893E-01-0.333E-04 d Force =-0.1516420E+02[-0.150E+02,-0.153E+02] d Ewald =-0.1516422E+02 0.227E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040589 1 .order -0.040556 -0.045494 -0.035618 (g-gl).g = 0.436E+00 g.g = 0.433E+00 gl.gl = 0.246E+00 g(Force) = 0.433E+00 g(Stress)= 0.000E+00 ortho = 0.274E-02 gamma = 1.77000 trial = 0.10389 opt step = 0.41556 (harmonic = 0.47857) maximal distance =0.03873546 next E = -501.907185 (d E = -0.10478) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3693311E-01 (-0.4976213E+01) number of electron 320.0000010 magnetization augmentation part 24.2990383 magnetization free energy = -0.496804943800E+03 energy without entropy= -0.496756635058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1918007E+00 (-0.1076849E+00) number of electron 320.0000010 magnetization augmentation part 24.0987054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3259 0.3259 free energy = -0.496996744528E+03 energy without entropy= -0.496942108549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.8282071E-02 (-0.7758830E-01) number of electron 320.0000010 magnetization augmentation part 24.3881794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5805 1.0139 0.1471 free energy = -0.496988462457E+03 energy without entropy= -0.496967228659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4700063E-01 (-0.3233380E-02) number of electron 320.0000010 magnetization augmentation part 24.3644977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 0.1621 0.9285 1.7047 free energy = -0.496941461827E+03 energy without entropy= -0.496920103835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4364182E-01 (-0.2647167E-02) number of electron 320.0000010 magnetization augmentation part 24.2014143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7548 1.7757 0.9232 0.1601 0.1601 free energy = -0.496897820009E+03 energy without entropy= -0.496835521082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1062422E-02 (-0.1042936E-01) number of electron 320.0000010 magnetization augmentation part 24.2255791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 2.3071 0.8019 0.8019 0.1636 0.0566 free energy = -0.496898882431E+03 energy without entropy= -0.496842080219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1274340E-03 (-0.1043651E-02) number of electron 320.0000010 magnetization augmentation part 24.3407055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 2.3798 0.8674 0.6930 0.6930 0.1640 0.0571 free energy = -0.496898754997E+03 energy without entropy= -0.496867658305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6702683E-02 (-0.1543296E-03) number of electron 320.0000010 magnetization augmentation part 24.2402356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 2.4501 0.9194 0.9194 0.9167 0.1642 0.2956 0.0570 free energy = -0.496892052315E+03 energy without entropy= -0.496831729899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6006919E-03 (-0.7106131E-04) number of electron 320.0000010 magnetization augmentation part 24.2482595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 2.6254 1.3307 1.3307 0.9006 0.1641 0.4842 0.4842 0.0570 free energy = -0.496891451623E+03 energy without entropy= -0.496832296746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1042276E-02 (-0.2697285E-04) number of electron 320.0000010 magnetization augmentation part 24.2362113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.8120 1.9922 0.9725 0.9389 0.9389 0.6361 0.1641 0.3728 0.0570 free energy = -0.496892493899E+03 energy without entropy= -0.496831341239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2272355E-02 (-0.4747952E-04) number of electron 320.0000010 magnetization augmentation part 24.2866488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 2.6702 1.7958 1.2609 0.8753 0.8753 0.6375 0.6375 0.1641 0.3701 0.0570 free energy = -0.496890221544E+03 energy without entropy= -0.496839294113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7933588E-05 (-0.1025006E-04) number of electron 320.0000010 magnetization augmentation part 24.2847206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 2.6501 1.6354 1.2548 0.9534 0.9534 0.6905 0.6905 0.1641 0.5640 0.3729 0.0570 free energy = -0.496890229477E+03 energy without entropy= -0.496838825958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1855503E-04 (-0.6663202E-06) number of electron 320.0000010 magnetization augmentation part 24.2834148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 2.4972 1.3938 1.3938 1.3155 1.3155 0.8174 0.8174 0.7604 0.1641 0.6086 0.3721 0.0570 free energy = -0.496890210922E+03 energy without entropy= -0.496838432755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1971643E-04 (-0.6749102E-06) number of electron 320.0000010 magnetization augmentation part 24.2794431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 2.3701 2.3701 1.4748 1.4748 1.1135 1.1135 0.7933 0.7933 0.1641 0.7652 0.6197 0.3720 0.0570 free energy = -0.496890191206E+03 energy without entropy= -0.496837399460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3444926E-05 (-0.2747934E-06) number of electron 320.0000010 magnetization augmentation part 24.2794431 magnetization free energy = -0.496890194651E+03 energy without entropy= -0.496837274208E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2355 2 -41.2355 3 -44.4005 4 -44.4005 5 -99.2693 6 -96.3265 7 -99.2693 8 -96.3265 9 -79.0803 10 -76.1127 11 -79.0803 12 -76.1127 13 -79.1917 14 -75.8784 15 -79.1917 16 -75.8784 17 -78.5771 18 -76.4131 19 -78.5771 20 -76.4130 21 -78.8555 22 -76.3363 23 -78.8555 24 -76.3362 25 -78.1641 26 -76.8414 27 -78.1641 28 -76.8414 29 -78.1146 30 -76.6141 31 -78.1146 32 -76.6141 33 -77.2799 34 -77.3711 35 -77.2799 36 -77.3711 37 -79.9488 38 -81.7095 39 -79.9488 40 -81.7095 41 -79.9898 42 -80.9558 43 -79.9898 44 -80.9558 45 -81.6544 46 -79.5015 47 -81.6544 48 -79.5015 49 -42.0800 50 -39.9559 51 -42.0800 52 -39.9559 53 -41.8681 54 -40.0335 55 -41.8681 56 -40.0335 57 -41.7769 58 -39.9188 59 -41.7769 60 -39.9188 61 -41.9447 62 -39.9131 63 -41.9447 64 -39.9131 65 -41.3292 66 -40.1096 67 -41.3292 68 -40.1096 69 -40.0073 70 -41.2578 71 -40.0073 72 -41.2578 73 -42.8179 74 -45.3288 75 -42.8179 76 -45.3288 77 -42.6841 78 -45.4135 79 -42.6841 80 -45.4135 81 -42.6958 82 -44.9320 83 -42.6958 84 -44.9320 85 -43.8852 86 -43.8178 87 -43.8852 88 -43.8178 89 -45.4025 90 -42.8276 91 -45.4025 92 -42.8276 93 -45.3786 94 -42.6692 95 -45.3786 96 -42.6692 E-fermi : -2.2381 XC(G=0): -4.3982 alpha+bet : -3.1374 Fermi energy: -2.2380678677 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6427 2.00000 2 -27.6291 2.00000 3 -26.3956 2.00000 4 -26.3479 2.00000 5 -26.2717 2.00000 6 -26.2290 2.00000 7 -25.5410 2.00000 8 -25.5371 2.00000 9 -24.8119 2.00000 10 -24.7983 2.00000 11 -24.6931 2.00000 12 -24.6325 2.00000 13 -24.4494 2.00000 14 -24.4331 2.00000 15 -24.1358 2.00000 16 -24.1226 2.00000 17 -23.5452 2.00000 18 -23.5442 2.00000 19 -23.4591 2.00000 20 -23.4291 2.00000 21 -23.3797 2.00000 22 -23.3260 2.00000 23 -22.9240 2.00000 24 -22.8625 2.00000 25 -22.8022 2.00000 26 -22.7917 2.00000 27 -22.0264 2.00000 28 -22.0087 2.00000 29 -21.8629 2.00000 30 -21.8527 2.00000 31 -21.5344 2.00000 32 -21.4237 2.00000 33 -21.2792 2.00000 34 -21.2094 2.00000 35 -20.6579 2.00000 36 -20.6302 2.00000 37 -20.6085 2.00000 38 -20.5788 2.00000 39 -20.5010 2.00000 40 -20.3969 2.00000 41 -14.3429 2.00000 42 -14.3330 2.00000 43 -14.0726 2.00000 44 -14.0537 2.00000 45 -14.0230 2.00000 46 -13.7653 2.00000 47 -13.3745 2.00000 48 -13.3600 2.00000 49 -12.8093 2.00000 50 -12.7660 2.00000 51 -12.6824 2.00000 52 -12.5162 2.00000 53 -12.3236 2.00000 54 -12.0134 2.00000 55 -11.6440 2.00000 56 -11.4070 2.00000 57 -11.2994 2.00000 58 -11.1942 2.00000 59 -11.1007 2.00000 60 -10.9870 2.00000 61 -10.8883 2.00000 62 -10.8873 2.00000 63 -10.8227 2.00000 64 -10.7702 2.00000 65 -10.6859 2.00000 66 -10.6740 2.00000 67 -10.6444 2.00000 68 -10.3746 2.00000 69 -10.3065 2.00000 70 -10.2235 2.00000 71 -10.1237 2.00000 72 -9.9671 2.00000 73 -9.9084 2.00000 74 -9.9044 2.00000 75 -9.8216 2.00000 76 -9.7764 2.00000 77 -9.6981 2.00000 78 -9.6239 2.00000 79 -9.5874 2.00000 80 -9.5227 2.00000 81 -9.4453 2.00000 82 -9.2906 2.00000 83 -9.2461 2.00000 84 -9.0517 2.00000 85 -8.9511 2.00000 86 -8.8749 2.00000 87 -8.7620 2.00000 88 -8.7482 2.00000 89 -8.3571 2.00000 90 -8.3353 2.00000 91 -8.2561 2.00000 92 -8.1401 2.00000 93 -8.1349 2.00000 94 -8.0837 2.00000 95 -7.9730 2.00000 96 -7.9199 2.00000 97 -7.8821 2.00000 98 -7.7756 2.00000 99 -7.7097 2.00000 100 -7.6368 2.00000 101 -7.5385 2.00000 102 -7.4852 2.00000 103 -7.4715 2.00000 104 -7.3310 2.00000 105 -7.3154 2.00000 106 -7.2967 2.00000 107 -7.2446 2.00000 108 -7.2430 2.00000 109 -7.2025 2.00000 110 -7.1030 2.00000 111 -7.0775 2.00000 112 -6.9996 2.00000 113 -6.9367 2.00000 114 -6.8876 2.00000 115 -6.8827 2.00000 116 -6.8446 2.00000 117 -6.8388 2.00000 118 -6.7503 2.00000 119 -6.5932 2.00000 120 -6.5465 2.00000 121 -6.4997 2.00000 122 -6.4394 2.00000 123 -6.4119 2.00000 124 -6.3617 2.00000 125 -6.1013 2.00000 126 -5.9607 2.00000 127 -5.4696 2.00000 128 -5.4583 2.00000 129 -5.2766 2.00000 130 -5.2648 2.00000 131 -5.1774 2.00000 132 -5.1747 2.00000 133 -5.1127 2.00000 134 -5.0805 2.00000 135 -5.0548 2.00000 136 -5.0176 2.00000 137 -4.8547 2.00000 138 -4.6652 2.00000 139 -4.6648 2.00000 140 -4.6461 2.00000 141 -4.5961 2.00000 142 -4.4666 2.00000 143 -4.3034 2.00000 144 -4.2480 2.00000 145 -4.1841 2.00000 146 -4.1792 2.00000 147 -4.1372 2.00000 148 -4.1274 2.00000 149 -4.0573 2.00000 150 -4.0240 2.00000 151 -3.9540 2.00000 152 -3.9393 2.00000 153 -3.5060 2.00000 154 -3.4844 2.00000 155 -2.6814 2.00000 156 -2.6042 2.00000 157 -2.6019 2.00000 158 -2.4571 2.00000 159 -2.3934 1.99999 160 -2.2746 1.69829 161 -2.2547 1.36216 162 -1.3596 0.00000 163 -1.0700 0.00000 164 -0.3087 0.00000 165 0.1243 0.00000 166 0.6054 0.00000 167 0.9352 0.00000 168 1.0288 0.00000 169 1.2547 0.00000 170 1.3747 0.00000 171 1.4534 0.00000 172 2.0182 0.00000 173 2.0432 0.00000 174 2.3222 0.00000 175 2.3594 0.00000 176 2.5924 0.00000 177 2.6106 0.00000 178 2.6596 0.00000 179 3.0220 0.00000 180 3.0524 0.00000 181 3.2430 0.00000 182 3.2689 0.00000 183 3.2877 0.00000 184 3.5270 0.00000 185 3.5599 0.00000 186 3.6398 0.00000 187 3.6504 0.00000 188 3.6685 0.00000 189 3.8599 0.00000 190 3.8875 0.00000 191 3.9951 0.00000 192 4.0198 0.00000 193 4.0629 0.00000 194 4.1694 0.00000 195 4.2722 0.00000 196 4.3109 0.00000 197 4.3156 0.00000 198 4.4150 0.00000 199 4.4335 0.00000 200 4.5234 0.00000 201 4.5655 0.00000 202 4.6175 0.00000 203 4.7309 0.00000 204 4.9489 0.00000 205 4.9624 0.00000 206 5.0224 0.00000 207 5.0324 0.00000 208 5.0460 0.00000 209 5.1947 0.00000 210 5.2144 0.00000 211 5.2551 0.00000 212 5.3503 0.00000 213 5.4020 0.00000 214 5.5251 0.00000 215 5.5555 0.00000 216 5.5979 0.00000 217 5.6513 0.00000 218 5.6840 0.00000 219 5.7105 0.00000 220 5.7126 0.00000 221 5.8286 0.00000 222 5.8342 0.00000 223 5.9534 0.00000 224 5.9974 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6370 2.00000 2 -27.6301 2.00000 3 -26.3847 2.00000 4 -26.3615 2.00000 5 -26.2587 2.00000 6 -26.2379 2.00000 7 -25.5414 2.00000 8 -25.5394 2.00000 9 -24.8083 2.00000 10 -24.8015 2.00000 11 -24.6512 2.00000 12 -24.6173 2.00000 13 -24.4962 2.00000 14 -24.4869 2.00000 15 -24.1636 2.00000 16 -24.1608 2.00000 17 -23.5202 2.00000 18 -23.5167 2.00000 19 -23.4489 2.00000 20 -23.4339 2.00000 21 -23.3218 2.00000 22 -23.2985 2.00000 23 -22.9478 2.00000 24 -22.9205 2.00000 25 -22.7691 2.00000 26 -22.7584 2.00000 27 -22.0209 2.00000 28 -22.0116 2.00000 29 -21.8667 2.00000 30 -21.8611 2.00000 31 -21.4989 2.00000 32 -21.4398 2.00000 33 -21.2687 2.00000 34 -21.2385 2.00000 35 -20.6565 2.00000 36 -20.6393 2.00000 37 -20.6046 2.00000 38 -20.5927 2.00000 39 -20.4613 2.00000 40 -20.4108 2.00000 41 -14.3248 2.00000 42 -14.3190 2.00000 43 -14.1272 2.00000 44 -14.0633 2.00000 45 -14.0283 2.00000 46 -13.9891 2.00000 47 -13.3787 2.00000 48 -13.3709 2.00000 49 -12.8856 2.00000 50 -12.8116 2.00000 51 -12.6370 2.00000 52 -12.4927 2.00000 53 -12.2151 2.00000 54 -11.8680 2.00000 55 -11.5330 2.00000 56 -11.3977 2.00000 57 -11.3375 2.00000 58 -11.3207 2.00000 59 -11.0203 2.00000 60 -11.0026 2.00000 61 -10.8788 2.00000 62 -10.8477 2.00000 63 -10.7891 2.00000 64 -10.7422 2.00000 65 -10.6397 2.00000 66 -10.6322 2.00000 67 -10.5086 2.00000 68 -10.4368 2.00000 69 -10.2872 2.00000 70 -10.2794 2.00000 71 -10.1266 2.00000 72 -10.0516 2.00000 73 -9.8511 2.00000 74 -9.8425 2.00000 75 -9.7440 2.00000 76 -9.7418 2.00000 77 -9.7005 2.00000 78 -9.6840 2.00000 79 -9.6281 2.00000 80 -9.6261 2.00000 81 -9.3555 2.00000 82 -9.2253 2.00000 83 -9.1804 2.00000 84 -9.0118 2.00000 85 -9.0016 2.00000 86 -8.9597 2.00000 87 -8.7724 2.00000 88 -8.7710 2.00000 89 -8.3736 2.00000 90 -8.3522 2.00000 91 -8.2100 2.00000 92 -8.1588 2.00000 93 -8.1149 2.00000 94 -8.0893 2.00000 95 -7.9668 2.00000 96 -7.9122 2.00000 97 -7.8691 2.00000 98 -7.7823 2.00000 99 -7.7293 2.00000 100 -7.7291 2.00000 101 -7.6369 2.00000 102 -7.6161 2.00000 103 -7.4003 2.00000 104 -7.3593 2.00000 105 -7.3307 2.00000 106 -7.3135 2.00000 107 -7.2222 2.00000 108 -7.1916 2.00000 109 -7.1516 2.00000 110 -7.1180 2.00000 111 -7.0860 2.00000 112 -7.0480 2.00000 113 -6.8943 2.00000 114 -6.8901 2.00000 115 -6.8598 2.00000 116 -6.8423 2.00000 117 -6.8114 2.00000 118 -6.7634 2.00000 119 -6.5609 2.00000 120 -6.5494 2.00000 121 -6.5061 2.00000 122 -6.4715 2.00000 123 -6.3978 2.00000 124 -6.3906 2.00000 125 -6.0665 2.00000 126 -5.9750 2.00000 127 -5.5839 2.00000 128 -5.5838 2.00000 129 -5.3575 2.00000 130 -5.2941 2.00000 131 -5.1835 2.00000 132 -5.1578 2.00000 133 -5.1264 2.00000 134 -5.0782 2.00000 135 -4.9980 2.00000 136 -4.9584 2.00000 137 -4.7956 2.00000 138 -4.7235 2.00000 139 -4.6942 2.00000 140 -4.6875 2.00000 141 -4.5888 2.00000 142 -4.5230 2.00000 143 -4.3410 2.00000 144 -4.2970 2.00000 145 -4.1842 2.00000 146 -4.1803 2.00000 147 -4.1086 2.00000 148 -4.1012 2.00000 149 -4.0397 2.00000 150 -4.0233 2.00000 151 -3.9071 2.00000 152 -3.9065 2.00000 153 -3.5064 2.00000 154 -3.4911 2.00000 155 -2.6616 2.00000 156 -2.6218 2.00000 157 -2.4351 2.00000 158 -2.4038 2.00000 159 -2.2779 1.73955 160 -2.2680 1.60337 161 -2.2267 0.74708 162 -1.3617 0.00000 163 -0.9566 0.00000 164 -0.4618 0.00000 165 -0.2969 0.00000 166 0.2510 0.00000 167 0.5247 0.00000 168 1.1206 0.00000 169 1.5115 0.00000 170 1.6629 0.00000 171 1.9386 0.00000 172 1.9433 0.00000 173 2.4577 0.00000 174 2.4994 0.00000 175 2.5226 0.00000 176 2.6589 0.00000 177 2.7767 0.00000 178 2.8353 0.00000 179 2.9668 0.00000 180 2.9759 0.00000 181 3.1824 0.00000 182 3.1926 0.00000 183 3.4575 0.00000 184 3.5046 0.00000 185 3.5558 0.00000 186 3.6554 0.00000 187 3.6678 0.00000 188 3.7775 0.00000 189 3.8061 0.00000 190 3.8163 0.00000 191 3.9448 0.00000 192 4.0471 0.00000 193 4.0618 0.00000 194 4.1710 0.00000 195 4.1950 0.00000 196 4.2329 0.00000 197 4.3240 0.00000 198 4.3978 0.00000 199 4.4361 0.00000 200 4.5301 0.00000 201 4.5830 0.00000 202 4.5853 0.00000 203 4.6517 0.00000 204 4.7399 0.00000 205 4.7676 0.00000 206 4.8225 0.00000 207 4.9011 0.00000 208 5.0488 0.00000 209 5.1771 0.00000 210 5.1873 0.00000 211 5.2944 0.00000 212 5.3208 0.00000 213 5.3494 0.00000 214 5.4240 0.00000 215 5.5519 0.00000 216 5.5801 0.00000 217 5.6112 0.00000 218 5.6583 0.00000 219 5.7394 0.00000 220 5.7660 0.00000 221 5.8284 0.00000 222 5.9118 0.00000 223 5.9241 0.00000 224 6.0633 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6359 2.00000 2 -27.6359 2.00000 3 -26.3757 2.00000 4 -26.3757 2.00000 5 -26.2464 2.00000 6 -26.2464 2.00000 7 -25.5391 2.00000 8 -25.5391 2.00000 9 -24.8051 2.00000 10 -24.8051 2.00000 11 -24.6618 2.00000 12 -24.6618 2.00000 13 -24.4425 2.00000 14 -24.4425 2.00000 15 -24.1297 2.00000 16 -24.1297 2.00000 17 -23.5363 2.00000 18 -23.5363 2.00000 19 -23.4711 2.00000 20 -23.4711 2.00000 21 -23.3309 2.00000 22 -23.3309 2.00000 23 -22.8959 2.00000 24 -22.8959 2.00000 25 -22.7969 2.00000 26 -22.7969 2.00000 27 -22.0184 2.00000 28 -22.0183 2.00000 29 -21.8577 2.00000 30 -21.8577 2.00000 31 -21.4783 2.00000 32 -21.4783 2.00000 33 -21.2492 2.00000 34 -21.2491 2.00000 35 -20.6414 2.00000 36 -20.6414 2.00000 37 -20.5922 2.00000 38 -20.5922 2.00000 39 -20.4482 2.00000 40 -20.4482 2.00000 41 -14.3363 2.00000 42 -14.3363 2.00000 43 -14.0472 2.00000 44 -14.0472 2.00000 45 -13.9289 2.00000 46 -13.9289 2.00000 47 -13.3669 2.00000 48 -13.3669 2.00000 49 -12.8015 2.00000 50 -12.8015 2.00000 51 -12.5440 2.00000 52 -12.5440 2.00000 53 -12.2187 2.00000 54 -12.2187 2.00000 55 -11.4947 2.00000 56 -11.4947 2.00000 57 -11.2037 2.00000 58 -11.2037 2.00000 59 -11.1024 2.00000 60 -11.1024 2.00000 61 -10.8674 2.00000 62 -10.8674 2.00000 63 -10.8098 2.00000 64 -10.8098 2.00000 65 -10.7540 2.00000 66 -10.7540 2.00000 67 -10.4115 2.00000 68 -10.4115 2.00000 69 -10.2912 2.00000 70 -10.2912 2.00000 71 -10.1358 2.00000 72 -10.1358 2.00000 73 -9.8554 2.00000 74 -9.8554 2.00000 75 -9.7245 2.00000 76 -9.7245 2.00000 77 -9.6470 2.00000 78 -9.6470 2.00000 79 -9.5536 2.00000 80 -9.5536 2.00000 81 -9.3570 2.00000 82 -9.3570 2.00000 83 -9.1870 2.00000 84 -9.1869 2.00000 85 -8.9994 2.00000 86 -8.9994 2.00000 87 -8.7606 2.00000 88 -8.7606 2.00000 89 -8.3415 2.00000 90 -8.3415 2.00000 91 -8.1452 2.00000 92 -8.1452 2.00000 93 -8.0107 2.00000 94 -8.0107 2.00000 95 -7.9500 2.00000 96 -7.9499 2.00000 97 -7.7708 2.00000 98 -7.7708 2.00000 99 -7.6817 2.00000 100 -7.6817 2.00000 101 -7.6275 2.00000 102 -7.6275 2.00000 103 -7.4119 2.00000 104 -7.4119 2.00000 105 -7.3197 2.00000 106 -7.3197 2.00000 107 -7.2135 2.00000 108 -7.2135 2.00000 109 -7.1926 2.00000 110 -7.1926 2.00000 111 -7.0885 2.00000 112 -7.0885 2.00000 113 -6.8950 2.00000 114 -6.8950 2.00000 115 -6.8603 2.00000 116 -6.8603 2.00000 117 -6.7683 2.00000 118 -6.7683 2.00000 119 -6.5925 2.00000 120 -6.5925 2.00000 121 -6.4701 2.00000 122 -6.4701 2.00000 123 -6.3234 2.00000 124 -6.3234 2.00000 125 -6.0484 2.00000 126 -6.0484 2.00000 127 -5.4651 2.00000 128 -5.4651 2.00000 129 -5.2649 2.00000 130 -5.2649 2.00000 131 -5.1788 2.00000 132 -5.1788 2.00000 133 -5.1072 2.00000 134 -5.1072 2.00000 135 -5.0725 2.00000 136 -5.0725 2.00000 137 -4.7016 2.00000 138 -4.7016 2.00000 139 -4.5944 2.00000 140 -4.5944 2.00000 141 -4.5660 2.00000 142 -4.5660 2.00000 143 -4.3425 2.00000 144 -4.3425 2.00000 145 -4.1793 2.00000 146 -4.1793 2.00000 147 -4.1156 2.00000 148 -4.1155 2.00000 149 -4.0430 2.00000 150 -4.0430 2.00000 151 -3.9437 2.00000 152 -3.9437 2.00000 153 -3.4949 2.00000 154 -3.4949 2.00000 155 -2.6386 2.00000 156 -2.6386 2.00000 157 -2.4245 2.00000 158 -2.4245 2.00000 159 -2.2687 1.61413 160 -2.2687 1.61340 161 -2.2113 0.44834 162 -2.2113 0.44833 163 -0.2772 0.00000 164 -0.2772 0.00000 165 0.3597 0.00000 166 0.3597 0.00000 167 0.8262 0.00000 168 0.8262 0.00000 169 1.1652 0.00000 170 1.1652 0.00000 171 1.5802 0.00000 172 1.5803 0.00000 173 2.3241 0.00000 174 2.3241 0.00000 175 2.4021 0.00000 176 2.4021 0.00000 177 2.9322 0.00000 178 2.9322 0.00000 179 3.1117 0.00000 180 3.1117 0.00000 181 3.3169 0.00000 182 3.3169 0.00000 183 3.3593 0.00000 184 3.3593 0.00000 185 3.5262 0.00000 186 3.5263 0.00000 187 3.7102 0.00000 188 3.7103 0.00000 189 3.7922 0.00000 190 3.7922 0.00000 191 3.9771 0.00000 192 3.9771 0.00000 193 4.1388 0.00000 194 4.1389 0.00000 195 4.2719 0.00000 196 4.2719 0.00000 197 4.3752 0.00000 198 4.3753 0.00000 199 4.5014 0.00000 200 4.5014 0.00000 201 4.6309 0.00000 202 4.6314 0.00000 203 4.8370 0.00000 204 4.8370 0.00000 205 4.9178 0.00000 206 4.9179 0.00000 207 5.0833 0.00000 208 5.0836 0.00000 209 5.1749 0.00000 210 5.1749 0.00000 211 5.2620 0.00000 212 5.2620 0.00000 213 5.3876 0.00000 214 5.3878 0.00000 215 5.4546 0.00000 216 5.4547 0.00000 217 5.5060 0.00000 218 5.5061 0.00000 219 5.7223 0.00000 220 5.7224 0.00000 221 5.8304 0.00000 222 5.8306 0.00000 223 5.9152 0.00000 224 5.9152 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6358 2.00000 2 -27.6312 2.00000 3 -26.3863 2.00000 4 -26.3579 2.00000 5 -26.2660 2.00000 6 -26.2328 2.00000 7 -25.5411 2.00000 8 -25.5400 2.00000 9 -24.8050 2.00000 10 -24.8048 2.00000 11 -24.6373 2.00000 12 -24.6345 2.00000 13 -24.5201 2.00000 14 -24.4526 2.00000 15 -24.1799 2.00000 16 -24.1503 2.00000 17 -23.5283 2.00000 18 -23.5033 2.00000 19 -23.4727 2.00000 20 -23.4223 2.00000 21 -23.3185 2.00000 22 -23.2953 2.00000 23 -22.9351 2.00000 24 -22.9331 2.00000 25 -22.7651 2.00000 26 -22.7630 2.00000 27 -22.0176 2.00000 28 -22.0151 2.00000 29 -21.8665 2.00000 30 -21.8636 2.00000 31 -21.4889 2.00000 32 -21.4395 2.00000 33 -21.2887 2.00000 34 -21.2254 2.00000 35 -20.6546 2.00000 36 -20.6469 2.00000 37 -20.5993 2.00000 38 -20.5981 2.00000 39 -20.4466 2.00000 40 -20.4205 2.00000 41 -14.3247 2.00000 42 -14.3224 2.00000 43 -14.1431 2.00000 44 -14.0549 2.00000 45 -14.0463 2.00000 46 -13.9550 2.00000 47 -13.3880 2.00000 48 -13.3639 2.00000 49 -12.8736 2.00000 50 -12.8053 2.00000 51 -12.6073 2.00000 52 -12.5871 2.00000 53 -12.1897 2.00000 54 -11.8282 2.00000 55 -11.4601 2.00000 56 -11.4488 2.00000 57 -11.2832 2.00000 58 -11.2329 2.00000 59 -11.2173 2.00000 60 -11.0657 2.00000 61 -10.8689 2.00000 62 -10.8643 2.00000 63 -10.8435 2.00000 64 -10.7710 2.00000 65 -10.6541 2.00000 66 -10.5440 2.00000 67 -10.4335 2.00000 68 -10.3790 2.00000 69 -10.3692 2.00000 70 -10.2085 2.00000 71 -10.1345 2.00000 72 -10.0703 2.00000 73 -9.8566 2.00000 74 -9.8485 2.00000 75 -9.7733 2.00000 76 -9.7186 2.00000 77 -9.7072 2.00000 78 -9.6771 2.00000 79 -9.6351 2.00000 80 -9.4506 2.00000 81 -9.2768 2.00000 82 -9.2631 2.00000 83 -9.2535 2.00000 84 -9.1463 2.00000 85 -9.0480 2.00000 86 -9.0448 2.00000 87 -8.8287 2.00000 88 -8.6874 2.00000 89 -8.3804 2.00000 90 -8.3313 2.00000 91 -8.2250 2.00000 92 -8.0725 2.00000 93 -8.0109 2.00000 94 -7.9937 2.00000 95 -7.9820 2.00000 96 -7.9598 2.00000 97 -7.8100 2.00000 98 -7.7999 2.00000 99 -7.7528 2.00000 100 -7.7200 2.00000 101 -7.6057 2.00000 102 -7.5881 2.00000 103 -7.4844 2.00000 104 -7.4512 2.00000 105 -7.3209 2.00000 106 -7.3056 2.00000 107 -7.2519 2.00000 108 -7.2285 2.00000 109 -7.1462 2.00000 110 -7.1406 2.00000 111 -7.0348 2.00000 112 -7.0326 2.00000 113 -6.9361 2.00000 114 -6.9105 2.00000 115 -6.8902 2.00000 116 -6.8316 2.00000 117 -6.7923 2.00000 118 -6.7542 2.00000 119 -6.6161 2.00000 120 -6.5898 2.00000 121 -6.5116 2.00000 122 -6.4724 2.00000 123 -6.3141 2.00000 124 -6.2755 2.00000 125 -6.0834 2.00000 126 -6.0435 2.00000 127 -5.5978 2.00000 128 -5.5699 2.00000 129 -5.3119 2.00000 130 -5.2939 2.00000 131 -5.2332 2.00000 132 -5.1666 2.00000 133 -5.1253 2.00000 134 -5.0602 2.00000 135 -4.9876 2.00000 136 -4.9590 2.00000 137 -4.7734 2.00000 138 -4.7731 2.00000 139 -4.6495 2.00000 140 -4.6277 2.00000 141 -4.5795 2.00000 142 -4.5453 2.00000 143 -4.4380 2.00000 144 -4.2459 2.00000 145 -4.2109 2.00000 146 -4.1794 2.00000 147 -4.1112 2.00000 148 -4.0911 2.00000 149 -4.0365 2.00000 150 -4.0200 2.00000 151 -3.9276 2.00000 152 -3.8945 2.00000 153 -3.5037 2.00000 154 -3.4881 2.00000 155 -2.6686 2.00000 156 -2.6239 2.00000 157 -2.4343 2.00000 158 -2.3971 1.99999 159 -2.2720 1.66336 160 -2.2714 1.65433 161 -1.8885 0.00000 162 -1.8602 0.00000 163 -0.9045 0.00000 164 -0.7819 0.00000 165 0.1992 0.00000 166 0.2632 0.00000 167 0.9878 0.00000 168 1.0818 0.00000 169 1.6101 0.00000 170 1.6508 0.00000 171 1.8340 0.00000 172 1.9056 0.00000 173 2.0231 0.00000 174 2.1378 0.00000 175 2.4512 0.00000 176 2.5186 0.00000 177 2.6534 0.00000 178 2.7853 0.00000 179 2.8908 0.00000 180 2.9686 0.00000 181 3.3003 0.00000 182 3.3113 0.00000 183 3.4500 0.00000 184 3.4522 0.00000 185 3.6267 0.00000 186 3.7028 0.00000 187 3.7212 0.00000 188 3.7840 0.00000 189 3.8120 0.00000 190 3.8860 0.00000 191 3.9426 0.00000 192 4.0142 0.00000 193 4.0839 0.00000 194 4.1049 0.00000 195 4.2550 0.00000 196 4.4054 0.00000 197 4.4173 0.00000 198 4.4572 0.00000 199 4.5319 0.00000 200 4.5490 0.00000 201 4.6238 0.00000 202 4.7351 0.00000 203 4.7549 0.00000 204 4.7606 0.00000 205 4.8650 0.00000 206 4.9373 0.00000 207 5.0049 0.00000 208 5.0963 0.00000 209 5.2101 0.00000 210 5.2377 0.00000 211 5.2740 0.00000 212 5.3123 0.00000 213 5.3898 0.00000 214 5.4278 0.00000 215 5.4324 0.00000 216 5.5741 0.00000 217 5.5846 0.00000 218 5.6528 0.00000 219 5.6638 0.00000 220 5.7172 0.00000 221 5.8315 0.00000 222 5.8532 0.00000 223 5.9065 0.00000 224 5.9339 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.002 0.000 0.000 0.004 0.001 9.671 30.903 0.001 0.008 0.001 0.002 0.016 0.003 0.000 0.001 6.935 0.001 -0.000 10.361 0.001 -0.001 0.002 0.008 0.001 6.934 0.001 0.001 10.360 0.001 0.000 0.001 -0.000 0.001 6.934 -0.001 0.001 10.360 0.000 0.002 10.361 0.001 -0.001 14.567 0.002 -0.002 0.004 0.016 0.001 10.360 0.001 0.002 14.566 0.001 0.001 0.003 -0.001 0.001 10.360 -0.002 0.001 14.564 -0.001 -0.001 0.002 0.000 0.001 0.002 0.000 0.001 0.000 0.001 0.004 0.001 0.000 0.005 0.001 0.000 0.000 0.000 -0.001 0.005 -0.001 -0.001 0.006 -0.001 0.000 0.001 0.000 0.001 0.006 0.000 0.001 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.895 -0.043 -0.007 -0.024 -0.008 0.001 0.003 0.001 0.009 0.008 -0.003 0.003 0.015 -0.043 0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.007 0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.024 0.000 0.003 0.103 0.001 -0.000 -0.011 -0.000 -0.002 -0.001 0.004 0.005 -0.010 -0.008 0.000 0.005 0.001 0.114 -0.001 -0.000 -0.013 -0.004 -0.002 0.005 -0.017 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.008 -0.000 0.003 -0.001 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.001 0.004 0.005 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 0.003 -0.000 -0.002 0.005 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 0.000 0.015 -0.001 -0.003 -0.010 0.000 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289752 Edisp (eV): -5.01468 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78274.74169 78108.70940-84610.55679 -200.24360 994.27242 378.80225 Hartree 83067.00404 83289.25416-77265.20536 -145.80111 488.68282 218.80315 E(xc) -1467.86427 -1470.63091 -1471.40986 -0.45790 2.86565 0.73524 Local ************************157567.28266 343.78941 -1356.43010 -553.65799 n-local -843.85842 -843.44742 -849.38835 1.06978 4.76936 0.41882 augment 204.47148 214.76960 216.54859 0.04260 -8.40976 -2.88346 Kinetic 6027.28685 6170.22065 6203.07937 1.29866 -125.54748 -39.92316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.50280 -6.93577 -5.90714 -0.04119 0.32995 -0.00839 ------------------------------------------------------------------------------------- Total 2.05626 -1.94890 -2.81825 -0.34334 0.53285 2.28646 in kB 1.77497 -1.68230 -2.43272 -0.29638 0.45996 1.97368 external pressure = -0.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.444E+01 -.457E+01 0.149E+03 0.422E+01 0.441E+01 -.150E+03 0.290E+00 0.239E+00 0.770E+00 0.137E-03 -.457E-03 -.828E-02 -.444E+01 -.457E+01 0.149E+03 0.422E+01 0.441E+01 -.150E+03 0.290E+00 0.239E+00 0.770E+00 0.370E-05 0.108E-03 -.816E-02 -.132E+01 -.261E+01 -.278E+03 0.995E+00 0.286E+01 0.276E+03 0.447E+00 -.843E-01 0.202E+01 -.498E-04 0.164E-04 -.573E-02 -.132E+01 -.261E+01 -.278E+03 0.995E+00 0.286E+01 0.276E+03 0.447E+00 -.843E-01 0.202E+01 -.508E-04 0.242E-04 -.572E-02 0.467E+01 -.113E+02 -.277E+03 -.584E+01 0.118E+02 0.272E+03 0.117E+01 -.595E+00 0.496E+01 0.268E-03 0.126E-04 -.256E-01 0.684E+01 0.494E+01 0.997E+03 -.800E+01 -.609E+01 -.100E+04 0.110E+01 0.110E+01 0.502E+01 0.707E-03 0.500E-04 -.124E-01 0.467E+01 -.113E+02 -.277E+03 -.584E+01 0.118E+02 0.272E+03 0.117E+01 -.595E+00 0.496E+01 0.297E-03 0.100E-03 -.255E-01 0.684E+01 0.494E+01 0.997E+03 -.800E+01 -.609E+01 -.100E+04 0.110E+01 0.110E+01 0.502E+01 0.111E-02 0.343E-03 -.165E-01 -.142E+03 0.122E+03 -.360E+03 0.170E+03 -.146E+03 0.365E+03 -.287E+02 0.243E+02 -.533E+01 0.346E-03 -.330E-03 -.250E-01 0.215E+03 -.168E+03 0.111E+04 -.247E+03 0.200E+03 -.112E+04 0.325E+02 -.313E+02 0.138E+02 0.741E-02 -.854E-02 -.266E-02 -.142E+03 0.122E+03 -.360E+03 0.170E+03 -.146E+03 0.365E+03 -.287E+02 0.243E+02 -.533E+01 0.353E-03 -.318E-03 -.251E-01 0.215E+03 -.168E+03 0.111E+04 -.247E+03 0.200E+03 -.112E+04 0.325E+02 -.313E+02 0.138E+02 0.441E-02 -.445E-02 -.263E-02 0.870E+01 -.136E+03 -.664E+03 -.100E+02 0.161E+03 0.690E+03 0.140E+01 -.252E+02 -.261E+02 -.449E-04 0.508E-03 -.240E-01 -.205E+01 0.217E+03 0.127E+04 0.310E+01 -.255E+03 -.131E+04 -.109E+01 0.373E+02 0.372E+02 0.363E-03 0.487E-02 0.849E-02 0.870E+01 -.136E+03 -.664E+03 -.100E+02 0.161E+03 0.690E+03 0.140E+01 -.252E+02 -.261E+02 -.332E-04 0.578E-03 -.240E-01 -.205E+01 0.217E+03 0.127E+04 0.310E+01 -.255E+03 -.131E+04 -.109E+01 0.373E+02 0.372E+02 0.381E-03 0.924E-02 0.107E-01 -.536E+02 -.114E+03 0.237E+03 0.633E+02 0.134E+03 -.281E+03 -.961E+01 -.194E+02 0.435E+02 -.139E-03 -.440E-03 -.262E-01 0.717E+02 0.117E+03 0.545E+03 -.793E+02 -.133E+03 -.515E+03 0.769E+01 0.158E+02 -.308E+02 0.134E-02 0.227E-02 -.239E-01 -.536E+02 -.114E+03 0.237E+03 0.633E+02 0.134E+03 -.281E+03 -.961E+01 -.194E+02 0.435E+02 -.617E-04 -.107E-03 -.260E-01 0.717E+02 0.117E+03 0.545E+03 -.793E+02 -.133E+03 -.515E+03 0.769E+01 0.158E+02 -.308E+02 0.239E-02 0.495E-02 -.286E-01 0.198E+03 0.113E+03 -.255E+03 -.235E+03 -.136E+03 0.253E+03 0.374E+02 0.236E+02 0.191E+01 0.808E-04 0.354E-04 -.257E-01 -.270E+03 -.967E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.175E+02 0.422E+01 -.588E-02 -.307E-02 -.731E-02 0.198E+03 0.113E+03 -.255E+03 -.235E+03 -.136E+03 0.253E+03 0.374E+02 0.236E+02 0.191E+01 0.118E-03 0.523E-04 -.255E-01 -.270E+03 -.967E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.175E+02 0.422E+01 -.923E-02 -.554E-02 -.838E-02 -.916E+01 -.233E+02 0.215E+03 -.122E+02 0.222E+02 -.245E+03 0.213E+02 0.120E+01 0.303E+02 -.745E-04 -.316E-03 -.267E-01 0.311E+02 0.458E+02 0.608E+03 -.234E+02 -.527E+02 -.578E+03 -.800E+01 0.686E+01 -.293E+02 0.179E-02 -.194E-02 -.231E-01 -.916E+01 -.233E+02 0.215E+03 -.122E+02 0.222E+02 -.245E+03 0.213E+02 0.120E+01 0.303E+02 0.992E-04 0.311E-03 -.269E-01 0.311E+02 0.458E+02 0.608E+03 -.234E+02 -.527E+02 -.578E+03 -.800E+01 0.686E+01 -.293E+02 0.155E-03 0.115E-02 -.227E-01 -.312E+02 0.360E+02 0.300E+02 0.694E+02 -.499E+02 -.335E+02 -.383E+02 0.138E+02 0.363E+01 -.203E-04 0.211E-03 -.265E-01 0.434E+02 -.640E+02 0.769E+03 -.705E+02 0.743E+02 -.758E+03 0.270E+02 -.103E+02 -.107E+02 0.129E-02 -.803E-03 -.174E-01 -.312E+02 0.360E+02 0.300E+02 0.694E+02 -.499E+02 -.335E+02 -.383E+02 0.138E+02 0.363E+01 0.125E-03 -.254E-03 -.265E-01 0.434E+02 -.640E+02 0.769E+03 -.705E+02 0.743E+02 -.758E+03 0.270E+02 -.103E+02 -.107E+02 0.104E-03 -.503E-02 -.175E-01 0.603E+02 -.510E+01 0.229E+03 -.929E+02 0.215E+02 -.218E+03 0.329E+02 -.162E+02 -.110E+02 0.219E-03 -.430E-03 -.286E-01 -.499E+02 0.228E+01 0.492E+03 0.343E+02 -.272E+02 -.472E+03 0.160E+02 0.251E+02 -.202E+02 -.103E-02 0.393E-04 -.245E-01 0.603E+02 -.510E+01 0.229E+03 -.929E+02 0.215E+02 -.218E+03 0.329E+02 -.162E+02 -.110E+02 0.656E-04 -.750E-04 -.270E-01 -.499E+02 0.228E+01 0.492E+03 0.343E+02 -.272E+02 -.472E+03 0.160E+02 0.251E+02 -.202E+02 -.217E-02 0.544E-03 -.264E-01 0.153E+02 0.181E+02 -.773E+03 -.258E+02 -.219E+02 0.800E+03 0.108E+02 0.386E+01 -.269E+02 -.195E-03 0.556E-03 -.218E-01 -.404E+02 0.667E+01 -.980E+03 0.281E+02 0.225E+00 0.944E+03 0.123E+02 -.683E+01 0.364E+02 -.310E-02 0.629E-03 -.154E-01 0.153E+02 0.181E+02 -.773E+03 -.258E+02 -.219E+02 0.800E+03 0.108E+02 0.386E+01 -.269E+02 -.190E-03 0.594E-03 -.218E-01 -.404E+02 0.667E+01 -.980E+03 0.281E+02 0.225E+00 0.944E+03 0.123E+02 -.683E+01 0.364E+02 -.310E-02 0.631E-03 -.154E-01 -.103E+02 0.740E+00 -.787E+03 0.273E+02 -.213E+02 0.800E+03 -.170E+02 0.206E+02 -.131E+02 0.553E-03 -.439E-03 -.215E-01 -.517E+01 0.778E+01 -.104E+04 0.411E+02 -.121E+01 0.105E+04 -.359E+02 -.660E+01 -.674E+01 0.193E-02 -.100E-02 -.132E-01 -.103E+02 0.740E+00 -.787E+03 0.273E+02 -.213E+02 0.800E+03 -.170E+02 0.206E+02 -.131E+02 0.562E-03 -.473E-03 -.215E-01 -.517E+01 0.778E+01 -.104E+04 0.411E+02 -.121E+01 0.105E+04 -.359E+02 -.660E+01 -.674E+01 0.193E-02 -.100E-02 -.132E-01 0.354E+01 -.362E+02 -.106E+04 -.361E+01 0.422E+02 0.102E+04 0.547E-01 -.597E+01 0.418E+02 0.138E-02 -.107E-02 -.617E-02 -.142E+02 0.724E+01 -.519E+03 0.160E+02 -.941E+01 0.548E+03 -.165E+01 0.222E+01 -.294E+02 -.548E-03 0.168E-03 -.237E-01 0.354E+01 -.362E+02 -.106E+04 -.361E+01 0.422E+02 0.102E+04 0.547E-01 -.597E+01 0.418E+02 0.137E-02 -.108E-02 -.617E-02 -.142E+02 0.724E+01 -.519E+03 0.160E+02 -.941E+01 0.548E+03 -.165E+01 0.222E+01 -.294E+02 -.537E-03 0.147E-03 -.238E-01 -.165E+01 -.383E+02 -.460E+02 0.421E+00 0.432E+02 0.524E+02 0.123E+01 -.494E+01 -.646E+01 -.140E-04 -.453E-04 -.437E-02 0.495E+01 0.299E+02 0.182E+03 -.313E+01 -.340E+02 -.188E+03 -.180E+01 0.410E+01 0.590E+01 0.121E-02 -.953E-03 -.361E-02 -.165E+01 -.383E+02 -.460E+02 0.421E+00 0.432E+02 0.524E+02 0.123E+01 -.494E+01 -.646E+01 -.900E-06 0.450E-06 -.441E-02 0.495E+01 0.299E+02 0.182E+03 -.313E+01 -.340E+02 -.188E+03 -.180E+01 0.410E+01 0.590E+01 0.609E-03 -.215E-03 -.325E-02 -.603E+02 0.214E+02 0.268E+02 0.675E+02 -.255E+02 -.261E+02 -.717E+01 0.408E+01 -.647E+00 -.112E-03 -.213E-04 -.440E-02 0.394E+02 -.172E+02 0.128E+03 -.444E+02 0.220E+02 -.130E+03 0.511E+01 -.479E+01 0.174E+01 -.562E-05 0.166E-03 -.355E-02 -.603E+02 0.214E+02 0.268E+02 0.675E+02 -.255E+02 -.261E+02 -.717E+01 0.408E+01 -.647E+00 -.720E-04 0.875E-04 -.442E-02 0.394E+02 -.172E+02 0.128E+03 -.444E+02 0.220E+02 -.130E+03 0.511E+01 -.479E+01 0.174E+01 -.190E-03 0.797E-03 -.389E-02 0.500E+02 0.341E+02 0.291E+02 -.570E+02 -.385E+02 -.305E+02 0.678E+01 0.434E+01 0.137E+01 -.837E-04 -.272E-04 -.438E-02 -.381E+02 -.258E+02 0.122E+03 0.445E+02 0.296E+02 -.121E+03 -.644E+01 -.381E+01 -.295E+00 0.427E-03 0.337E-03 -.331E-02 0.500E+02 0.341E+02 0.291E+02 -.570E+02 -.385E+02 -.305E+02 0.678E+01 0.434E+01 0.137E+01 -.607E-04 -.112E-03 -.438E-02 -.381E+02 -.258E+02 0.122E+03 0.445E+02 0.296E+02 -.121E+03 -.644E+01 -.381E+01 -.295E+00 0.224E-04 -.286E-03 -.303E-02 0.260E+02 -.485E+02 -.297E+02 -.283E+02 0.558E+02 0.329E+02 0.227E+01 -.716E+01 -.322E+01 0.667E-05 0.852E-04 -.432E-02 -.127E+02 0.260E+02 0.190E+03 0.136E+02 -.317E+02 -.195E+03 -.841E+00 0.587E+01 0.470E+01 0.345E-06 -.871E-03 -.207E-02 0.260E+02 -.485E+02 -.297E+02 -.283E+02 0.558E+02 0.329E+02 0.227E+01 -.716E+01 -.322E+01 0.241E-04 0.368E-04 -.428E-02 -.127E+02 0.260E+02 0.190E+03 0.136E+02 -.317E+02 -.195E+03 -.841E+00 0.587E+01 0.470E+01 -.319E-03 -.198E-02 -.218E-02 -.575E+02 0.918E+01 0.397E+01 0.648E+02 -.102E+02 -.870E+00 -.743E+01 0.961E+00 -.334E+01 0.147E-03 -.142E-04 -.458E-02 -.732E+01 -.961E+01 0.167E+03 0.497E+01 0.107E+02 -.173E+03 0.230E+01 -.963E+00 0.632E+01 -.783E-03 0.187E-03 -.386E-02 -.575E+02 0.918E+01 0.397E+01 0.648E+02 -.102E+02 -.870E+00 -.743E+01 0.961E+00 -.334E+01 0.161E-03 0.195E-04 -.437E-02 -.732E+01 -.961E+01 0.167E+03 0.497E+01 0.107E+02 -.173E+03 0.230E+01 -.963E+00 0.632E+01 -.126E-02 0.300E-03 -.451E-02 0.821E+01 0.308E+02 0.100E+03 -.854E+01 -.349E+02 -.105E+03 0.245E+00 0.407E+01 0.512E+01 0.119E-03 -.368E-04 -.499E-02 -.542E+02 -.566E+02 0.712E+02 0.594E+02 0.625E+02 -.697E+02 -.527E+01 -.605E+01 -.166E+01 -.523E-04 0.527E-04 -.396E-02 0.821E+01 0.308E+02 0.100E+03 -.854E+01 -.349E+02 -.105E+03 0.245E+00 0.407E+01 0.512E+01 0.541E-04 -.687E-04 -.450E-02 -.542E+02 -.566E+02 0.712E+02 0.594E+02 0.625E+02 -.697E+02 -.527E+01 -.605E+01 -.166E+01 -.146E-03 -.642E-05 -.416E-02 0.203E+02 -.223E+02 -.612E+02 -.222E+02 0.266E+02 0.566E+02 0.187E+01 -.429E+01 0.469E+01 -.145E-05 0.158E-04 -.385E-02 0.322E+02 0.511E+02 -.233E+03 -.361E+02 -.558E+02 0.238E+03 0.405E+01 0.470E+01 -.533E+01 -.719E-03 -.400E-03 -.314E-03 0.203E+02 -.223E+02 -.612E+02 -.222E+02 0.266E+02 0.566E+02 0.187E+01 -.429E+01 0.469E+01 -.720E-06 0.234E-04 -.385E-02 0.322E+02 0.511E+02 -.233E+03 -.361E+02 -.558E+02 0.238E+03 0.405E+01 0.470E+01 -.533E+01 -.719E-03 -.400E-03 -.312E-03 -.369E+02 0.170E+02 -.961E+02 0.418E+02 -.196E+02 0.938E+02 -.512E+01 0.266E+01 0.236E+01 -.139E-05 0.730E-04 -.374E-02 -.775E+02 -.252E+02 -.203E+03 0.847E+02 0.275E+02 0.205E+03 -.729E+01 -.236E+01 -.279E+01 0.556E-03 0.359E-03 -.115E-02 -.369E+02 0.170E+02 -.961E+02 0.418E+02 -.196E+02 0.938E+02 -.512E+01 0.266E+01 0.236E+01 0.748E-06 0.811E-04 -.374E-02 -.775E+02 -.252E+02 -.203E+03 0.847E+02 0.275E+02 0.205E+03 -.729E+01 -.236E+01 -.279E+01 0.557E-03 0.360E-03 -.115E-02 0.310E+02 0.721E+01 -.820E+02 -.360E+02 -.942E+01 0.782E+02 0.490E+01 0.223E+01 0.379E+01 -.606E-04 -.545E-04 -.381E-02 0.728E+02 -.327E+02 -.207E+03 -.797E+02 0.358E+02 0.210E+03 0.686E+01 -.322E+01 -.316E+01 -.170E-03 0.744E-04 -.110E-02 0.310E+02 0.721E+01 -.820E+02 -.360E+02 -.942E+01 0.782E+02 0.490E+01 0.223E+01 0.379E+01 -.593E-04 -.628E-04 -.381E-02 0.728E+02 -.327E+02 -.207E+03 -.797E+02 0.358E+02 0.210E+03 0.686E+01 -.322E+01 -.316E+01 -.170E-03 0.739E-04 -.110E-02 0.323E+01 -.691E+02 -.130E+03 -.369E+01 0.773E+02 0.130E+03 0.499E+00 -.829E+01 -.302E+00 0.311E-04 0.113E-03 -.346E-02 0.123E+02 0.469E+02 -.127E+03 -.141E+02 -.526E+02 0.123E+03 0.177E+01 0.569E+01 0.406E+01 0.388E-04 -.199E-03 -.273E-02 0.323E+01 -.691E+02 -.130E+03 -.369E+01 0.773E+02 0.130E+03 0.499E+00 -.829E+01 -.302E+00 0.322E-04 0.110E-03 -.346E-02 0.123E+02 0.469E+02 -.127E+03 -.141E+02 -.526E+02 0.123E+03 0.177E+01 0.569E+01 0.406E+01 0.391E-04 -.198E-03 -.273E-02 0.685E+02 0.119E+01 -.230E+03 -.753E+02 -.157E+01 0.235E+03 0.659E+01 0.361E+00 -.487E+01 -.553E-03 -.252E-03 0.124E-02 0.355E+02 0.528E+01 -.241E+02 -.420E+02 -.611E+01 0.200E+02 0.647E+01 0.868E+00 0.409E+01 -.958E-04 -.169E-04 -.406E-02 0.685E+02 0.119E+01 -.230E+03 -.753E+02 -.157E+01 0.235E+03 0.659E+01 0.361E+00 -.487E+01 -.553E-03 -.253E-03 0.124E-02 0.355E+02 0.528E+01 -.241E+02 -.420E+02 -.611E+01 0.200E+02 0.647E+01 0.868E+00 0.409E+01 -.919E-04 -.202E-04 -.408E-02 -.677E+02 -.267E+01 -.230E+03 0.745E+02 0.262E+01 0.235E+03 -.663E+01 0.455E-01 -.486E+01 0.783E-03 0.102E-04 0.120E-02 -.351E+02 0.115E+01 -.217E+02 0.412E+02 -.136E+01 0.172E+02 -.611E+01 0.194E+00 0.452E+01 0.119E-04 0.301E-04 -.412E-02 -.677E+02 -.267E+01 -.230E+03 0.745E+02 0.262E+01 0.235E+03 -.663E+01 0.455E-01 -.486E+01 0.783E-03 0.107E-04 0.120E-02 -.351E+02 0.115E+01 -.217E+02 0.412E+02 -.136E+01 0.172E+02 -.611E+01 0.194E+00 0.452E+01 0.117E-04 0.349E-04 -.410E-02 ----------------------------------------------------------------------------------------------- -.393E+02 -.601E+02 -.544E+02 0.405E-12 -.779E-13 -.685E-11 0.393E+02 0.601E+02 0.554E+02 0.415E-02 -.121E-01 -.101E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04334 -0.05688 15.17780 0.090408 0.077027 -0.106432 3.56190 4.89341 15.17780 0.090408 0.077027 -0.106432 6.76698 8.95675 21.08606 0.110581 0.162166 -0.092975 3.16174 4.00646 21.08606 0.110581 0.162166 -0.092975 3.21365 8.15427 18.41320 0.005579 -0.109144 -0.066264 4.01514 1.82811 12.44088 -0.073965 -0.042930 -0.241577 6.81889 3.20397 18.41320 0.005579 -0.109144 -0.066264 0.40991 6.77840 12.44088 -0.073965 -0.042930 -0.241577 0.73025 2.23843 18.73889 -0.192065 0.156856 0.086109 6.57822 7.79699 12.19902 0.123088 -0.023442 -0.016198 4.33548 7.18872 18.73889 -0.192065 0.156856 0.086109 2.97298 2.84669 12.19902 0.123088 -0.023442 -0.016198 3.15351 9.19820 19.52544 0.040438 -0.400718 -0.027132 4.04109 0.78190 11.43206 -0.032792 -0.023425 -0.094621 6.75874 4.24791 19.52544 0.040438 -0.400718 -0.027132 0.43586 5.73220 11.43206 -0.032792 -0.023425 -0.094621 3.51295 8.79224 17.13820 0.050319 0.190080 -0.198866 3.72266 1.18254 13.81874 0.034014 -0.004383 0.062890 7.11819 3.84194 17.13820 0.050319 0.190080 -0.198866 0.11742 6.13284 13.81874 0.034014 -0.004383 0.062890 1.93208 7.41154 18.39331 0.159414 0.032842 0.134479 5.36660 2.48576 12.55827 -0.157609 -0.067189 0.123008 5.53731 2.46124 18.39331 0.159414 0.032842 0.134479 1.76136 7.43606 12.55827 -0.157609 -0.067189 0.123008 1.48810 0.66088 16.40485 -0.059397 0.126068 0.023232 5.52992 9.16456 14.20257 -0.259114 -0.036117 0.147996 5.09334 5.61118 16.40485 -0.059397 0.126068 0.023232 1.92469 4.21427 14.20257 -0.259114 -0.036117 0.147996 2.46005 4.97128 17.00575 -0.112221 -0.074888 0.180513 4.93973 4.87496 13.67744 -0.152107 -0.072835 0.201404 6.06529 0.02098 17.00575 -0.112221 -0.074888 0.180513 1.33450 9.82525 13.67744 -0.152107 -0.072835 0.201404 0.20615 7.81363 15.82039 0.273283 0.126043 0.016231 6.51142 1.94040 14.88387 0.344273 0.128821 -0.130423 3.81138 2.86334 15.82039 0.273283 0.126043 0.016231 2.90619 6.89070 14.88387 0.344273 0.128821 -0.130423 1.03165 0.37552 20.48810 0.212996 0.046062 0.008882 1.05341 7.73779 22.06957 -0.032851 0.084952 -0.117493 4.63688 5.32581 20.48810 0.212996 0.046062 0.008882 4.65865 2.78749 22.06957 -0.032851 0.084952 -0.117493 1.60896 5.19505 20.66708 -0.003636 0.034809 0.139247 1.89360 2.53340 22.03403 0.073180 -0.040286 -0.029661 5.21420 0.24476 20.66708 -0.003636 0.034809 0.139247 5.49883 7.48370 22.03403 0.073180 -0.040286 -0.029661 3.17884 5.17127 23.00761 -0.007244 0.029988 0.074078 3.18991 2.77567 19.52097 0.121439 0.048654 0.103217 6.78408 0.22098 23.00761 -0.007244 0.029988 0.074078 6.79514 7.72596 19.52097 0.121439 0.048654 0.103217 1.36240 1.23507 17.18472 -0.026903 -0.048036 -0.093637 5.77138 8.62047 13.39971 0.041123 -0.014855 -0.157506 4.96764 6.18537 17.18472 -0.026903 -0.048036 -0.093637 2.16615 3.67017 13.39971 0.041123 -0.014855 -0.157506 2.33649 0.18790 16.50637 0.095237 -0.026386 0.025217 4.82685 9.83169 13.94339 0.075692 -0.043728 0.057315 5.94172 5.13819 16.50637 0.095237 -0.026386 0.025217 1.22162 4.88140 13.94339 0.075692 -0.043728 0.057315 1.63288 4.46858 16.85104 -0.110380 -0.057596 0.002533 5.80512 5.36694 13.71256 -0.042692 0.013981 -0.015292 5.23811 9.41888 16.85104 -0.110380 -0.057596 0.002533 2.19989 0.41664 13.71256 -0.042692 0.013981 -0.015292 2.16749 5.82433 17.38508 0.011190 0.083069 -0.037051 5.06505 4.09870 13.06714 0.053272 0.128301 0.081538 5.77272 0.87403 17.38508 0.011190 0.083069 -0.037051 1.45981 9.04899 13.06714 0.053272 0.128301 0.081538 1.09520 7.69364 16.20902 -0.095176 -0.032738 -0.249823 6.17390 2.10158 13.93656 -0.060446 0.055918 0.211691 4.70044 2.74335 16.20902 -0.095176 -0.032738 -0.249823 2.56867 7.05187 13.93656 -0.060446 0.055918 0.211691 0.19355 7.17766 15.01942 -0.082639 -0.016826 0.181607 7.14200 2.66779 15.06759 -0.034960 -0.233057 -0.178340 3.79879 2.22737 15.01942 -0.082639 -0.016826 0.181607 3.53676 7.61808 15.06759 -0.034960 -0.233057 -0.178340 0.75537 1.03754 19.76212 -0.054594 -0.029685 0.062859 0.59504 7.17858 22.73088 0.144952 0.033107 0.010729 4.36061 5.98784 19.76212 -0.054594 -0.029685 0.062859 4.20028 2.22829 22.73088 0.144952 0.033107 0.010729 1.87460 9.83702 20.08935 -0.241560 0.034948 0.066508 1.92045 8.01190 22.43103 -0.079159 -0.056726 0.055634 5.47983 4.88672 20.08935 -0.241560 0.034948 0.066508 5.52568 3.06161 22.43103 -0.079159 -0.056726 0.055634 0.84459 4.86129 20.08428 -0.080915 0.005153 0.064126 1.06892 2.90412 22.39955 -0.038361 -0.054891 -0.023252 4.44982 -0.08900 20.08428 -0.080915 0.005153 0.064126 4.67415 7.85441 22.39955 -0.038361 -0.054891 -0.023252 1.54623 6.16833 20.69835 0.049831 -0.095293 -0.111736 1.62035 1.74440 21.46907 -0.020489 0.021367 0.014763 5.15146 1.21803 20.69835 0.049831 -0.095293 -0.111736 5.22558 6.69469 21.46907 -0.020489 0.021367 0.014763 2.40785 5.12393 23.60541 -0.140488 -0.028185 -0.014391 2.36244 2.66581 18.98705 -0.083869 0.033310 -0.024161 6.01308 0.17364 23.60541 -0.140488 -0.028185 -0.014391 5.96768 7.61611 18.98705 -0.083869 0.033310 -0.024161 0.34750 0.20845 23.60411 0.116152 -0.018858 -0.059651 0.37884 7.70364 18.92260 0.049170 -0.001303 -0.049326 3.95274 5.15875 23.60411 0.116152 -0.018858 -0.059651 3.98407 2.75334 18.92260 0.049170 -0.001303 -0.049326 ----------------------------------------------------------------------------------- total drift: -0.002876 0.001338 -0.001934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9048704968 eV energy without entropy= -501.8519500540 energy(sigma->0) = -501.87841028 d Force = 0.6113616E-01[ 0.154E-01, 0.107E+00] d Energy = 0.6187965E-01-0.743E-03 d Force =-0.4403323E+02[-0.429E+02,-0.451E+02] d Ewald =-0.4403089E+02-0.234E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3293312E-02 (-0.1416511E+00) number of electron 320.0000011 magnetization augmentation part 24.2774456 magnetization free energy = -0.496886897894E+03 energy without entropy= -0.496835000183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4650233E-02 (-0.2981719E-02) number of electron 320.0000011 magnetization augmentation part 24.2356003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2561 0.2561 free energy = -0.496891548127E+03 energy without entropy= -0.496831060561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4607749E-02 (-0.2070240E-03) number of electron 320.0000011 magnetization augmentation part 24.3347129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5545 1.0417 0.0674 free energy = -0.496896155876E+03 energy without entropy= -0.496863060223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6692241E-02 (-0.1005110E-03) number of electron 320.0000011 magnetization augmentation part 24.2874758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 1.6992 0.9009 0.0691 free energy = -0.496889463635E+03 energy without entropy= -0.496840272483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4913018E-03 (-0.3157999E-03) number of electron 320.0000011 magnetization augmentation part 24.2693737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 1.8059 0.9094 0.0693 0.0837 free energy = -0.496889954937E+03 energy without entropy= -0.496836940515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6032661E-03 (-0.6576774E-03) number of electron 320.0000011 magnetization augmentation part 24.2691431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 2.2899 0.8109 0.8109 0.0691 0.0648 free energy = -0.496889351671E+03 energy without entropy= -0.496835679648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7379282E-04 (-0.2995842E-04) number of electron 320.0000011 magnetization augmentation part 24.2726428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 2.4423 0.8582 0.8582 0.5898 0.0691 0.0648 free energy = -0.496889277878E+03 energy without entropy= -0.496836334548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4554218E-05 (-0.1743121E-05) number of electron 320.0000011 magnetization augmentation part 24.2726428 magnetization free energy = -0.496889273324E+03 energy without entropy= -0.496836733234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2298 2 -41.2297 3 -44.3965 4 -44.3965 5 -99.2689 6 -96.3279 7 -99.2689 8 -96.3282 9 -79.0777 10 -76.1048 11 -79.0777 12 -76.1049 13 -79.1885 14 -75.8773 15 -79.1885 16 -75.8772 17 -78.5880 18 -76.4154 19 -78.5880 20 -76.4155 21 -78.8490 22 -76.3389 23 -78.8490 24 -76.3387 25 -78.1628 26 -76.8388 27 -78.1628 28 -76.8387 29 -78.1122 30 -76.6094 31 -78.1122 32 -76.6094 33 -77.2663 34 -77.3649 35 -77.2662 36 -77.3650 37 -79.9513 38 -81.7049 39 -79.9513 40 -81.7049 41 -79.9853 42 -80.9559 43 -79.9853 44 -80.9559 45 -81.6546 46 -79.4928 47 -81.6546 48 -79.4928 49 -42.0688 50 -39.9573 51 -42.0688 52 -39.9573 53 -41.8694 54 -40.0277 55 -41.8694 56 -40.0276 57 -41.7780 58 -39.9177 59 -41.7780 60 -39.9178 61 -41.9341 62 -39.8977 63 -41.9341 64 -39.8977 65 -41.3059 66 -40.0859 67 -41.3059 68 -40.0860 69 -39.9882 70 -41.2408 71 -39.9882 72 -41.2408 73 -42.8214 74 -45.3246 75 -42.8214 76 -45.3246 77 -42.6962 78 -45.4183 79 -42.6962 80 -45.4183 81 -42.6802 82 -44.9429 83 -42.6802 84 -44.9429 85 -43.8872 86 -43.8114 87 -43.8872 88 -43.8114 89 -45.4046 90 -42.8230 91 -45.4046 92 -42.8230 93 -45.3747 94 -42.6489 95 -45.3747 96 -42.6489 E-fermi : -2.2365 XC(G=0): -4.3996 alpha+bet : -3.1374 Fermi energy: -2.2364564269 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6394 2.00000 2 -27.6257 2.00000 3 -26.3940 2.00000 4 -26.3463 2.00000 5 -26.2702 2.00000 6 -26.2274 2.00000 7 -25.5439 2.00000 8 -25.5399 2.00000 9 -24.7989 2.00000 10 -24.7853 2.00000 11 -24.6918 2.00000 12 -24.6290 2.00000 13 -24.4521 2.00000 14 -24.4390 2.00000 15 -24.1260 2.00000 16 -24.1127 2.00000 17 -23.5484 2.00000 18 -23.5426 2.00000 19 -23.4549 2.00000 20 -23.4192 2.00000 21 -23.3827 2.00000 22 -23.3188 2.00000 23 -22.9220 2.00000 24 -22.8611 2.00000 25 -22.7978 2.00000 26 -22.7873 2.00000 27 -22.0112 2.00000 28 -21.9928 2.00000 29 -21.8464 2.00000 30 -21.8361 2.00000 31 -21.5310 2.00000 32 -21.4209 2.00000 33 -21.2718 2.00000 34 -21.2006 2.00000 35 -20.6437 2.00000 36 -20.6223 2.00000 37 -20.6045 2.00000 38 -20.5707 2.00000 39 -20.4969 2.00000 40 -20.3905 2.00000 41 -14.3464 2.00000 42 -14.3360 2.00000 43 -14.0723 2.00000 44 -14.0472 2.00000 45 -14.0181 2.00000 46 -13.7651 2.00000 47 -13.3760 2.00000 48 -13.3614 2.00000 49 -12.8141 2.00000 50 -12.7656 2.00000 51 -12.6782 2.00000 52 -12.5096 2.00000 53 -12.3234 2.00000 54 -12.0178 2.00000 55 -11.6426 2.00000 56 -11.4038 2.00000 57 -11.2960 2.00000 58 -11.1914 2.00000 59 -11.0972 2.00000 60 -10.9851 2.00000 61 -10.8882 2.00000 62 -10.8800 2.00000 63 -10.8183 2.00000 64 -10.7688 2.00000 65 -10.6836 2.00000 66 -10.6727 2.00000 67 -10.6442 2.00000 68 -10.3685 2.00000 69 -10.3043 2.00000 70 -10.2241 2.00000 71 -10.1174 2.00000 72 -9.9643 2.00000 73 -9.9038 2.00000 74 -9.9001 2.00000 75 -9.8089 2.00000 76 -9.7688 2.00000 77 -9.6807 2.00000 78 -9.6117 2.00000 79 -9.5851 2.00000 80 -9.5151 2.00000 81 -9.4406 2.00000 82 -9.2862 2.00000 83 -9.2431 2.00000 84 -9.0459 2.00000 85 -8.9458 2.00000 86 -8.8721 2.00000 87 -8.7620 2.00000 88 -8.7460 2.00000 89 -8.3586 2.00000 90 -8.3345 2.00000 91 -8.2526 2.00000 92 -8.1393 2.00000 93 -8.1324 2.00000 94 -8.0813 2.00000 95 -7.9741 2.00000 96 -7.9195 2.00000 97 -7.8811 2.00000 98 -7.7747 2.00000 99 -7.7085 2.00000 100 -7.6361 2.00000 101 -7.5347 2.00000 102 -7.4831 2.00000 103 -7.4699 2.00000 104 -7.3298 2.00000 105 -7.3108 2.00000 106 -7.2944 2.00000 107 -7.2432 2.00000 108 -7.2400 2.00000 109 -7.2015 2.00000 110 -7.0992 2.00000 111 -7.0738 2.00000 112 -6.9979 2.00000 113 -6.9336 2.00000 114 -6.8863 2.00000 115 -6.8763 2.00000 116 -6.8383 2.00000 117 -6.8354 2.00000 118 -6.7493 2.00000 119 -6.5881 2.00000 120 -6.5401 2.00000 121 -6.4939 2.00000 122 -6.4336 2.00000 123 -6.4061 2.00000 124 -6.3561 2.00000 125 -6.0955 2.00000 126 -5.9544 2.00000 127 -5.4666 2.00000 128 -5.4545 2.00000 129 -5.2790 2.00000 130 -5.2641 2.00000 131 -5.1775 2.00000 132 -5.1762 2.00000 133 -5.1105 2.00000 134 -5.0781 2.00000 135 -5.0488 2.00000 136 -5.0141 2.00000 137 -4.8505 2.00000 138 -4.6617 2.00000 139 -4.6607 2.00000 140 -4.6409 2.00000 141 -4.5899 2.00000 142 -4.4612 2.00000 143 -4.2982 2.00000 144 -4.2488 2.00000 145 -4.1794 2.00000 146 -4.1742 2.00000 147 -4.1308 2.00000 148 -4.1227 2.00000 149 -4.0543 2.00000 150 -4.0194 2.00000 151 -3.9518 2.00000 152 -3.9355 2.00000 153 -3.5028 2.00000 154 -3.4808 2.00000 155 -2.6819 2.00000 156 -2.6034 2.00000 157 -2.5996 2.00000 158 -2.4578 2.00000 159 -2.3935 1.99999 160 -2.2733 1.70203 161 -2.2533 1.36645 162 -1.3571 0.00000 163 -1.0671 0.00000 164 -0.3091 0.00000 165 0.1240 0.00000 166 0.6012 0.00000 167 0.9381 0.00000 168 1.0309 0.00000 169 1.2527 0.00000 170 1.3745 0.00000 171 1.4515 0.00000 172 2.0188 0.00000 173 2.0447 0.00000 174 2.3226 0.00000 175 2.3595 0.00000 176 2.5921 0.00000 177 2.6113 0.00000 178 2.6590 0.00000 179 3.0214 0.00000 180 3.0487 0.00000 181 3.2412 0.00000 182 3.2676 0.00000 183 3.2845 0.00000 184 3.5290 0.00000 185 3.5579 0.00000 186 3.6383 0.00000 187 3.6476 0.00000 188 3.6668 0.00000 189 3.8613 0.00000 190 3.8853 0.00000 191 3.9950 0.00000 192 4.0202 0.00000 193 4.0632 0.00000 194 4.1703 0.00000 195 4.2716 0.00000 196 4.3104 0.00000 197 4.3130 0.00000 198 4.4092 0.00000 199 4.4330 0.00000 200 4.5234 0.00000 201 4.5641 0.00000 202 4.6206 0.00000 203 4.7316 0.00000 204 4.9472 0.00000 205 4.9631 0.00000 206 5.0207 0.00000 207 5.0329 0.00000 208 5.0453 0.00000 209 5.1970 0.00000 210 5.2094 0.00000 211 5.2531 0.00000 212 5.3521 0.00000 213 5.3989 0.00000 214 5.5252 0.00000 215 5.5542 0.00000 216 5.5941 0.00000 217 5.6512 0.00000 218 5.6811 0.00000 219 5.7088 0.00000 220 5.7096 0.00000 221 5.8264 0.00000 222 5.8335 0.00000 223 5.9518 0.00000 224 5.9989 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6336 2.00000 2 -27.6268 2.00000 3 -26.3832 2.00000 4 -26.3599 2.00000 5 -26.2571 2.00000 6 -26.2363 2.00000 7 -25.5443 2.00000 8 -25.5423 2.00000 9 -24.7953 2.00000 10 -24.7885 2.00000 11 -24.6485 2.00000 12 -24.6123 2.00000 13 -24.4994 2.00000 14 -24.4932 2.00000 15 -24.1540 2.00000 16 -24.1517 2.00000 17 -23.5285 2.00000 18 -23.5234 2.00000 19 -23.4408 2.00000 20 -23.4247 2.00000 21 -23.3166 2.00000 22 -23.2906 2.00000 23 -22.9442 2.00000 24 -22.9173 2.00000 25 -22.7659 2.00000 26 -22.7554 2.00000 27 -22.0056 2.00000 28 -21.9959 2.00000 29 -21.8504 2.00000 30 -21.8448 2.00000 31 -21.4956 2.00000 32 -21.4369 2.00000 33 -21.2608 2.00000 34 -21.2299 2.00000 35 -20.6417 2.00000 36 -20.6278 2.00000 37 -20.6025 2.00000 38 -20.5881 2.00000 39 -20.4558 2.00000 40 -20.4044 2.00000 41 -14.3281 2.00000 42 -14.3221 2.00000 43 -14.1276 2.00000 44 -14.0581 2.00000 45 -14.0225 2.00000 46 -13.9884 2.00000 47 -13.3802 2.00000 48 -13.3724 2.00000 49 -12.8863 2.00000 50 -12.8108 2.00000 51 -12.6367 2.00000 52 -12.4938 2.00000 53 -12.2135 2.00000 54 -11.8678 2.00000 55 -11.5314 2.00000 56 -11.3966 2.00000 57 -11.3328 2.00000 58 -11.3178 2.00000 59 -11.0162 2.00000 60 -10.9963 2.00000 61 -10.8749 2.00000 62 -10.8479 2.00000 63 -10.7848 2.00000 64 -10.7436 2.00000 65 -10.6357 2.00000 66 -10.6308 2.00000 67 -10.5057 2.00000 68 -10.4334 2.00000 69 -10.2857 2.00000 70 -10.2799 2.00000 71 -10.1179 2.00000 72 -10.0430 2.00000 73 -9.8450 2.00000 74 -9.8365 2.00000 75 -9.7379 2.00000 76 -9.7334 2.00000 77 -9.6938 2.00000 78 -9.6687 2.00000 79 -9.6250 2.00000 80 -9.6128 2.00000 81 -9.3505 2.00000 82 -9.2222 2.00000 83 -9.1763 2.00000 84 -9.0064 2.00000 85 -8.9989 2.00000 86 -8.9554 2.00000 87 -8.7715 2.00000 88 -8.7694 2.00000 89 -8.3741 2.00000 90 -8.3532 2.00000 91 -8.2067 2.00000 92 -8.1562 2.00000 93 -8.1134 2.00000 94 -8.0872 2.00000 95 -7.9665 2.00000 96 -7.9113 2.00000 97 -7.8678 2.00000 98 -7.7809 2.00000 99 -7.7284 2.00000 100 -7.7284 2.00000 101 -7.6354 2.00000 102 -7.6139 2.00000 103 -7.3979 2.00000 104 -7.3545 2.00000 105 -7.3284 2.00000 106 -7.3118 2.00000 107 -7.2203 2.00000 108 -7.1892 2.00000 109 -7.1496 2.00000 110 -7.1151 2.00000 111 -7.0817 2.00000 112 -7.0438 2.00000 113 -6.8928 2.00000 114 -6.8850 2.00000 115 -6.8592 2.00000 116 -6.8408 2.00000 117 -6.8066 2.00000 118 -6.7611 2.00000 119 -6.5563 2.00000 120 -6.5434 2.00000 121 -6.5005 2.00000 122 -6.4656 2.00000 123 -6.3920 2.00000 124 -6.3854 2.00000 125 -6.0602 2.00000 126 -5.9683 2.00000 127 -5.5810 2.00000 128 -5.5809 2.00000 129 -5.3573 2.00000 130 -5.2960 2.00000 131 -5.1840 2.00000 132 -5.1590 2.00000 133 -5.1220 2.00000 134 -5.0713 2.00000 135 -4.9944 2.00000 136 -4.9581 2.00000 137 -4.7939 2.00000 138 -4.7195 2.00000 139 -4.6891 2.00000 140 -4.6834 2.00000 141 -4.5837 2.00000 142 -4.5170 2.00000 143 -4.3367 2.00000 144 -4.2942 2.00000 145 -4.1786 2.00000 146 -4.1753 2.00000 147 -4.1021 2.00000 148 -4.0955 2.00000 149 -4.0367 2.00000 150 -4.0198 2.00000 151 -3.9057 2.00000 152 -3.9044 2.00000 153 -3.5027 2.00000 154 -3.4873 2.00000 155 -2.6617 2.00000 156 -2.6213 2.00000 157 -2.4357 2.00000 158 -2.4041 2.00000 159 -2.2765 1.74293 160 -2.2667 1.60728 161 -2.2245 0.73544 162 -1.3581 0.00000 163 -0.9563 0.00000 164 -0.4621 0.00000 165 -0.2967 0.00000 166 0.2523 0.00000 167 0.5246 0.00000 168 1.1194 0.00000 169 1.5120 0.00000 170 1.6632 0.00000 171 1.9386 0.00000 172 1.9422 0.00000 173 2.4563 0.00000 174 2.4993 0.00000 175 2.5225 0.00000 176 2.6606 0.00000 177 2.7768 0.00000 178 2.8344 0.00000 179 2.9676 0.00000 180 2.9739 0.00000 181 3.1822 0.00000 182 3.1933 0.00000 183 3.4550 0.00000 184 3.5041 0.00000 185 3.5526 0.00000 186 3.6558 0.00000 187 3.6664 0.00000 188 3.7773 0.00000 189 3.8045 0.00000 190 3.8165 0.00000 191 3.9449 0.00000 192 4.0465 0.00000 193 4.0590 0.00000 194 4.1706 0.00000 195 4.1970 0.00000 196 4.2314 0.00000 197 4.3224 0.00000 198 4.3959 0.00000 199 4.4340 0.00000 200 4.5283 0.00000 201 4.5818 0.00000 202 4.5849 0.00000 203 4.6495 0.00000 204 4.7373 0.00000 205 4.7693 0.00000 206 4.8215 0.00000 207 4.9027 0.00000 208 5.0491 0.00000 209 5.1747 0.00000 210 5.1849 0.00000 211 5.2928 0.00000 212 5.3207 0.00000 213 5.3452 0.00000 214 5.4232 0.00000 215 5.5511 0.00000 216 5.5778 0.00000 217 5.6071 0.00000 218 5.6564 0.00000 219 5.7373 0.00000 220 5.7653 0.00000 221 5.8249 0.00000 222 5.9110 0.00000 223 5.9225 0.00000 224 6.0639 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6326 2.00000 2 -27.6326 2.00000 3 -26.3742 2.00000 4 -26.3742 2.00000 5 -26.2448 2.00000 6 -26.2448 2.00000 7 -25.5420 2.00000 8 -25.5420 2.00000 9 -24.7922 2.00000 10 -24.7921 2.00000 11 -24.6595 2.00000 12 -24.6595 2.00000 13 -24.4466 2.00000 14 -24.4466 2.00000 15 -24.1198 2.00000 16 -24.1198 2.00000 17 -23.5390 2.00000 18 -23.5390 2.00000 19 -23.4640 2.00000 20 -23.4640 2.00000 21 -23.3269 2.00000 22 -23.3269 2.00000 23 -22.8943 2.00000 24 -22.8943 2.00000 25 -22.7925 2.00000 26 -22.7925 2.00000 27 -22.0029 2.00000 28 -22.0029 2.00000 29 -21.8411 2.00000 30 -21.8411 2.00000 31 -21.4750 2.00000 32 -21.4750 2.00000 33 -21.2411 2.00000 34 -21.2411 2.00000 35 -20.6308 2.00000 36 -20.6308 2.00000 37 -20.5859 2.00000 38 -20.5859 2.00000 39 -20.4427 2.00000 40 -20.4427 2.00000 41 -14.3395 2.00000 42 -14.3395 2.00000 43 -14.0405 2.00000 44 -14.0405 2.00000 45 -13.9301 2.00000 46 -13.9301 2.00000 47 -13.3683 2.00000 48 -13.3683 2.00000 49 -12.8016 2.00000 50 -12.8016 2.00000 51 -12.5385 2.00000 52 -12.5385 2.00000 53 -12.2227 2.00000 54 -12.2227 2.00000 55 -11.4937 2.00000 56 -11.4937 2.00000 57 -11.1986 2.00000 58 -11.1986 2.00000 59 -11.0979 2.00000 60 -11.0979 2.00000 61 -10.8633 2.00000 62 -10.8633 2.00000 63 -10.8108 2.00000 64 -10.8108 2.00000 65 -10.7529 2.00000 66 -10.7529 2.00000 67 -10.4087 2.00000 68 -10.4087 2.00000 69 -10.2855 2.00000 70 -10.2855 2.00000 71 -10.1348 2.00000 72 -10.1348 2.00000 73 -9.8440 2.00000 74 -9.8440 2.00000 75 -9.7110 2.00000 76 -9.7110 2.00000 77 -9.6409 2.00000 78 -9.6409 2.00000 79 -9.5505 2.00000 80 -9.5505 2.00000 81 -9.3544 2.00000 82 -9.3544 2.00000 83 -9.1812 2.00000 84 -9.1812 2.00000 85 -8.9942 2.00000 86 -8.9942 2.00000 87 -8.7588 2.00000 88 -8.7588 2.00000 89 -8.3418 2.00000 90 -8.3418 2.00000 91 -8.1419 2.00000 92 -8.1419 2.00000 93 -8.0099 2.00000 94 -8.0099 2.00000 95 -7.9497 2.00000 96 -7.9497 2.00000 97 -7.7712 2.00000 98 -7.7712 2.00000 99 -7.6793 2.00000 100 -7.6793 2.00000 101 -7.6268 2.00000 102 -7.6268 2.00000 103 -7.4083 2.00000 104 -7.4083 2.00000 105 -7.3159 2.00000 106 -7.3158 2.00000 107 -7.2104 2.00000 108 -7.2104 2.00000 109 -7.1920 2.00000 110 -7.1920 2.00000 111 -7.0851 2.00000 112 -7.0851 2.00000 113 -6.8902 2.00000 114 -6.8902 2.00000 115 -6.8578 2.00000 116 -6.8578 2.00000 117 -6.7650 2.00000 118 -6.7650 2.00000 119 -6.5880 2.00000 120 -6.5879 2.00000 121 -6.4641 2.00000 122 -6.4641 2.00000 123 -6.3170 2.00000 124 -6.3170 2.00000 125 -6.0425 2.00000 126 -6.0425 2.00000 127 -5.4616 2.00000 128 -5.4616 2.00000 129 -5.2669 2.00000 130 -5.2669 2.00000 131 -5.1784 2.00000 132 -5.1784 2.00000 133 -5.1006 2.00000 134 -5.1006 2.00000 135 -5.0722 2.00000 136 -5.0722 2.00000 137 -4.6971 2.00000 138 -4.6971 2.00000 139 -4.5887 2.00000 140 -4.5887 2.00000 141 -4.5613 2.00000 142 -4.5613 2.00000 143 -4.3411 2.00000 144 -4.3411 2.00000 145 -4.1742 2.00000 146 -4.1742 2.00000 147 -4.1096 2.00000 148 -4.1096 2.00000 149 -4.0389 2.00000 150 -4.0389 2.00000 151 -3.9413 2.00000 152 -3.9413 2.00000 153 -3.4915 2.00000 154 -3.4915 2.00000 155 -2.6384 2.00000 156 -2.6384 2.00000 157 -2.4249 2.00000 158 -2.4248 2.00000 159 -2.2674 1.61821 160 -2.2673 1.61776 161 -2.2090 0.43769 162 -2.2090 0.43769 163 -0.2758 0.00000 164 -0.2758 0.00000 165 0.3612 0.00000 166 0.3612 0.00000 167 0.8262 0.00000 168 0.8262 0.00000 169 1.1618 0.00000 170 1.1618 0.00000 171 1.5801 0.00000 172 1.5801 0.00000 173 2.3238 0.00000 174 2.3238 0.00000 175 2.4022 0.00000 176 2.4022 0.00000 177 2.9321 0.00000 178 2.9321 0.00000 179 3.1127 0.00000 180 3.1127 0.00000 181 3.3176 0.00000 182 3.3176 0.00000 183 3.3589 0.00000 184 3.3589 0.00000 185 3.5229 0.00000 186 3.5230 0.00000 187 3.7081 0.00000 188 3.7082 0.00000 189 3.7896 0.00000 190 3.7896 0.00000 191 3.9769 0.00000 192 3.9769 0.00000 193 4.1366 0.00000 194 4.1366 0.00000 195 4.2698 0.00000 196 4.2698 0.00000 197 4.3752 0.00000 198 4.3752 0.00000 199 4.5002 0.00000 200 4.5002 0.00000 201 4.6298 0.00000 202 4.6299 0.00000 203 4.8378 0.00000 204 4.8378 0.00000 205 4.9190 0.00000 206 4.9190 0.00000 207 5.0819 0.00000 208 5.0820 0.00000 209 5.1758 0.00000 210 5.1758 0.00000 211 5.2644 0.00000 212 5.2644 0.00000 213 5.3866 0.00000 214 5.3866 0.00000 215 5.4526 0.00000 216 5.4526 0.00000 217 5.5048 0.00000 218 5.5048 0.00000 219 5.7214 0.00000 220 5.7214 0.00000 221 5.8284 0.00000 222 5.8284 0.00000 223 5.9135 0.00000 224 5.9135 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6325 2.00000 2 -27.6279 2.00000 3 -26.3847 2.00000 4 -26.3565 2.00000 5 -26.2643 2.00000 6 -26.2312 2.00000 7 -25.5440 2.00000 8 -25.5428 2.00000 9 -24.7920 2.00000 10 -24.7918 2.00000 11 -24.6354 2.00000 12 -24.6296 2.00000 13 -24.5223 2.00000 14 -24.4597 2.00000 15 -24.1700 2.00000 16 -24.1411 2.00000 17 -23.5335 2.00000 18 -23.5145 2.00000 19 -23.4652 2.00000 20 -23.4107 2.00000 21 -23.3120 2.00000 22 -23.2890 2.00000 23 -22.9317 2.00000 24 -22.9298 2.00000 25 -22.7619 2.00000 26 -22.7600 2.00000 27 -22.0020 2.00000 28 -21.9996 2.00000 29 -21.8502 2.00000 30 -21.8475 2.00000 31 -21.4855 2.00000 32 -21.4365 2.00000 33 -21.2808 2.00000 34 -21.2168 2.00000 35 -20.6383 2.00000 36 -20.6374 2.00000 37 -20.5970 2.00000 38 -20.5941 2.00000 39 -20.4375 2.00000 40 -20.4169 2.00000 41 -14.3279 2.00000 42 -14.3254 2.00000 43 -14.1445 2.00000 44 -14.0495 2.00000 45 -14.0399 2.00000 46 -13.9542 2.00000 47 -13.3895 2.00000 48 -13.3654 2.00000 49 -12.8722 2.00000 50 -12.8065 2.00000 51 -12.6089 2.00000 52 -12.5863 2.00000 53 -12.1876 2.00000 54 -11.8292 2.00000 55 -11.4596 2.00000 56 -11.4472 2.00000 57 -11.2785 2.00000 58 -11.2296 2.00000 59 -11.2117 2.00000 60 -11.0601 2.00000 61 -10.8658 2.00000 62 -10.8592 2.00000 63 -10.8441 2.00000 64 -10.7720 2.00000 65 -10.6514 2.00000 66 -10.5411 2.00000 67 -10.4316 2.00000 68 -10.3757 2.00000 69 -10.3681 2.00000 70 -10.2050 2.00000 71 -10.1292 2.00000 72 -10.0617 2.00000 73 -9.8528 2.00000 74 -9.8433 2.00000 75 -9.7632 2.00000 76 -9.7059 2.00000 77 -9.6929 2.00000 78 -9.6680 2.00000 79 -9.6280 2.00000 80 -9.4475 2.00000 81 -9.2728 2.00000 82 -9.2596 2.00000 83 -9.2504 2.00000 84 -9.1423 2.00000 85 -9.0421 2.00000 86 -9.0416 2.00000 87 -8.8254 2.00000 88 -8.6870 2.00000 89 -8.3801 2.00000 90 -8.3322 2.00000 91 -8.2213 2.00000 92 -8.0695 2.00000 93 -8.0104 2.00000 94 -7.9923 2.00000 95 -7.9815 2.00000 96 -7.9596 2.00000 97 -7.8082 2.00000 98 -7.7992 2.00000 99 -7.7521 2.00000 100 -7.7177 2.00000 101 -7.6040 2.00000 102 -7.5875 2.00000 103 -7.4793 2.00000 104 -7.4482 2.00000 105 -7.3185 2.00000 106 -7.3020 2.00000 107 -7.2503 2.00000 108 -7.2273 2.00000 109 -7.1425 2.00000 110 -7.1372 2.00000 111 -7.0308 2.00000 112 -7.0299 2.00000 113 -6.9338 2.00000 114 -6.9077 2.00000 115 -6.8897 2.00000 116 -6.8299 2.00000 117 -6.7866 2.00000 118 -6.7517 2.00000 119 -6.6116 2.00000 120 -6.5858 2.00000 121 -6.5055 2.00000 122 -6.4670 2.00000 123 -6.3076 2.00000 124 -6.2683 2.00000 125 -6.0785 2.00000 126 -6.0359 2.00000 127 -5.5950 2.00000 128 -5.5670 2.00000 129 -5.3125 2.00000 130 -5.2948 2.00000 131 -5.2334 2.00000 132 -5.1682 2.00000 133 -5.1214 2.00000 134 -5.0519 2.00000 135 -4.9872 2.00000 136 -4.9578 2.00000 137 -4.7711 2.00000 138 -4.7681 2.00000 139 -4.6439 2.00000 140 -4.6239 2.00000 141 -4.5738 2.00000 142 -4.5421 2.00000 143 -4.4334 2.00000 144 -4.2413 2.00000 145 -4.2062 2.00000 146 -4.1743 2.00000 147 -4.1044 2.00000 148 -4.0845 2.00000 149 -4.0333 2.00000 150 -4.0173 2.00000 151 -3.9262 2.00000 152 -3.8929 2.00000 153 -3.5001 2.00000 154 -3.4842 2.00000 155 -2.6683 2.00000 156 -2.6239 2.00000 157 -2.4352 2.00000 158 -2.3969 1.99999 159 -2.2708 1.66808 160 -2.2699 1.65636 161 -1.8858 0.00000 162 -1.8581 0.00000 163 -0.9025 0.00000 164 -0.7834 0.00000 165 0.2017 0.00000 166 0.2623 0.00000 167 0.9893 0.00000 168 1.0808 0.00000 169 1.6082 0.00000 170 1.6516 0.00000 171 1.8353 0.00000 172 1.9053 0.00000 173 2.0228 0.00000 174 2.1377 0.00000 175 2.4498 0.00000 176 2.5185 0.00000 177 2.6533 0.00000 178 2.7843 0.00000 179 2.8917 0.00000 180 2.9688 0.00000 181 3.2993 0.00000 182 3.3100 0.00000 183 3.4491 0.00000 184 3.4540 0.00000 185 3.6242 0.00000 186 3.6998 0.00000 187 3.7194 0.00000 188 3.7806 0.00000 189 3.8107 0.00000 190 3.8837 0.00000 191 3.9420 0.00000 192 4.0118 0.00000 193 4.0822 0.00000 194 4.1034 0.00000 195 4.2539 0.00000 196 4.4059 0.00000 197 4.4150 0.00000 198 4.4554 0.00000 199 4.5296 0.00000 200 4.5491 0.00000 201 4.6243 0.00000 202 4.7372 0.00000 203 4.7525 0.00000 204 4.7588 0.00000 205 4.8644 0.00000 206 4.9377 0.00000 207 5.0044 0.00000 208 5.0968 0.00000 209 5.2105 0.00000 210 5.2378 0.00000 211 5.2741 0.00000 212 5.3143 0.00000 213 5.3878 0.00000 214 5.4282 0.00000 215 5.4287 0.00000 216 5.5747 0.00000 217 5.5842 0.00000 218 5.6501 0.00000 219 5.6624 0.00000 220 5.7147 0.00000 221 5.8290 0.00000 222 5.8528 0.00000 223 5.9058 0.00000 224 5.9328 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.670 0.000 0.002 0.000 0.000 0.004 0.001 9.670 30.903 0.001 0.007 0.001 0.002 0.016 0.003 0.000 0.001 6.935 0.001 -0.000 10.361 0.001 -0.001 0.002 0.007 0.001 6.935 0.001 0.001 10.361 0.001 0.000 0.001 -0.000 0.001 6.935 -0.001 0.001 10.360 0.000 0.002 10.361 0.001 -0.001 14.567 0.002 -0.002 0.004 0.016 0.001 10.361 0.001 0.002 14.566 0.001 0.001 0.003 -0.001 0.001 10.360 -0.002 0.001 14.564 -0.001 -0.001 0.002 0.000 0.001 0.002 0.000 0.001 0.000 0.001 0.004 0.001 0.000 0.005 0.001 0.000 0.000 0.000 -0.001 0.005 -0.001 -0.001 0.006 -0.001 0.000 0.001 0.000 0.001 0.006 0.000 0.001 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.896 -0.043 -0.007 -0.023 -0.009 0.001 0.003 0.001 0.009 0.008 -0.003 0.002 0.015 -0.043 0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.007 0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.023 0.000 0.003 0.103 0.001 -0.000 -0.011 -0.000 -0.002 -0.001 0.004 0.004 -0.010 -0.009 0.000 0.005 0.001 0.114 -0.001 -0.000 -0.013 -0.004 -0.002 0.005 -0.016 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.008 -0.000 0.003 -0.001 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.001 0.004 0.005 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 0.002 -0.000 -0.002 0.004 -0.016 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 0.000 0.015 -0.001 -0.003 -0.010 0.000 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289754 Edisp (eV): -5.01683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78287.14236 78116.84046-84623.87788 -198.08043 991.54709 375.61473 Hartree 83077.63079 83298.89293-77276.92857 -145.97972 488.27510 218.33395 E(xc) -1467.78547 -1470.57433 -1471.36252 -0.44843 2.85680 0.72510 Local ************************157591.36459 342.45824 -1354.13296 -550.79523 n-local -843.78241 -843.28604 -849.16184 1.15174 4.73315 0.39803 augment 204.35274 214.74430 216.58721 0.00354 -8.36224 -2.83936 Kinetic 6025.83613 6170.04221 6203.69053 0.59532 -124.85941 -39.22941 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.49218 -6.93464 -5.90752 -0.04296 0.32898 -0.01010 ------------------------------------------------------------------------------------- Total 1.70795 -2.24980 -2.85734 -0.34271 0.38652 2.19771 in kB 1.47431 -1.94204 -2.46646 -0.29582 0.33364 1.89707 external pressure = -0.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.455E+01 -.455E+01 0.149E+03 0.433E+01 0.439E+01 -.150E+03 0.305E+00 0.238E+00 0.756E+00 -.706E-04 -.628E-04 -.517E-02 -.455E+01 -.455E+01 0.149E+03 0.433E+01 0.439E+01 -.150E+03 0.305E+00 0.238E+00 0.756E+00 -.138E-03 0.222E-03 -.511E-02 -.135E+01 -.272E+01 -.278E+03 0.102E+01 0.296E+01 0.276E+03 0.457E+00 -.748E-01 0.202E+01 -.110E-03 -.350E-04 -.292E-02 -.135E+01 -.272E+01 -.278E+03 0.102E+01 0.296E+01 0.276E+03 0.457E+00 -.748E-01 0.202E+01 -.111E-03 -.292E-04 -.292E-02 0.499E+01 -.111E+02 -.277E+03 -.614E+01 0.116E+02 0.272E+03 0.113E+01 -.667E+00 0.509E+01 0.155E-02 0.925E-03 -.156E-01 0.700E+01 0.452E+01 0.997E+03 -.816E+01 -.571E+01 -.100E+04 0.104E+01 0.118E+01 0.503E+01 0.247E-02 0.206E-03 -.517E-02 0.499E+01 -.111E+02 -.277E+03 -.614E+01 0.116E+02 0.272E+03 0.113E+01 -.667E+00 0.509E+01 0.157E-02 0.978E-03 -.155E-01 0.700E+01 0.452E+01 0.997E+03 -.816E+01 -.571E+01 -.100E+04 0.104E+01 0.118E+01 0.503E+01 0.276E-02 0.236E-03 -.770E-02 -.142E+03 0.122E+03 -.360E+03 0.170E+03 -.146E+03 0.365E+03 -.287E+02 0.242E+02 -.531E+01 0.784E-02 0.336E-03 -.111E-01 0.214E+03 -.168E+03 0.111E+04 -.246E+03 0.199E+03 -.112E+04 0.324E+02 -.312E+02 0.137E+02 0.633E-04 0.658E-02 0.294E-02 -.142E+03 0.122E+03 -.360E+03 0.170E+03 -.146E+03 0.365E+03 -.287E+02 0.242E+02 -.531E+01 0.783E-02 0.349E-03 -.111E-01 0.214E+03 -.168E+03 0.111E+04 -.246E+03 0.199E+03 -.112E+04 0.324E+02 -.312E+02 0.137E+02 0.157E-03 0.685E-02 0.262E-02 0.886E+01 -.135E+03 -.664E+03 -.103E+02 0.160E+03 0.690E+03 0.150E+01 -.252E+02 -.261E+02 -.379E-02 0.251E-02 -.542E-02 -.170E+01 0.217E+03 0.127E+04 0.268E+01 -.255E+03 -.131E+04 -.101E+01 0.373E+02 0.372E+02 -.570E-04 0.275E-02 0.111E-01 0.886E+01 -.135E+03 -.664E+03 -.103E+02 0.160E+03 0.690E+03 0.150E+01 -.252E+02 -.261E+02 -.379E-02 0.256E-02 -.539E-02 -.170E+01 0.217E+03 0.127E+04 0.268E+01 -.255E+03 -.131E+04 -.101E+01 0.373E+02 0.372E+02 -.394E-03 0.340E-02 0.120E-01 -.534E+02 -.115E+03 0.237E+03 0.631E+02 0.134E+03 -.281E+03 -.960E+01 -.195E+02 0.436E+02 -.282E-02 0.481E-04 -.707E-02 0.717E+02 0.117E+03 0.546E+03 -.794E+02 -.133E+03 -.515E+03 0.769E+01 0.158E+02 -.307E+02 0.282E-02 0.329E-02 -.511E-02 -.534E+02 -.115E+03 0.237E+03 0.631E+02 0.134E+03 -.281E+03 -.960E+01 -.195E+02 0.436E+02 -.278E-02 0.238E-03 -.698E-02 0.717E+02 0.117E+03 0.546E+03 -.794E+02 -.133E+03 -.515E+03 0.769E+01 0.158E+02 -.307E+02 0.318E-02 0.421E-02 -.641E-02 0.198E+03 0.113E+03 -.255E+03 -.235E+03 -.137E+03 0.253E+03 0.373E+02 0.236E+02 0.186E+01 0.612E-03 -.621E-02 -.826E-02 -.270E+03 -.967E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.175E+02 0.431E+01 0.467E-02 0.184E-02 -.448E-02 0.198E+03 0.113E+03 -.255E+03 -.235E+03 -.137E+03 0.253E+03 0.373E+02 0.236E+02 0.186E+01 0.623E-03 -.620E-02 -.815E-02 -.270E+03 -.967E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.175E+02 0.431E+01 0.481E-02 0.140E-02 -.460E-02 -.908E+01 -.231E+02 0.215E+03 -.124E+02 0.220E+02 -.245E+03 0.214E+02 0.130E+01 0.303E+02 -.449E-02 -.265E-02 -.192E-01 0.313E+02 0.459E+02 0.608E+03 -.236E+02 -.527E+02 -.578E+03 -.796E+01 0.684E+01 -.293E+02 -.223E-02 -.312E-02 -.128E-01 -.908E+01 -.231E+02 0.215E+03 -.124E+02 0.220E+02 -.245E+03 0.214E+02 0.130E+01 0.303E+02 -.444E-02 -.232E-02 -.193E-01 0.313E+02 0.459E+02 0.608E+03 -.236E+02 -.527E+02 -.578E+03 -.796E+01 0.684E+01 -.293E+02 -.298E-02 -.142E-02 -.126E-01 -.310E+02 0.359E+02 0.305E+02 0.692E+02 -.496E+02 -.341E+02 -.383E+02 0.137E+02 0.383E+01 0.503E-02 0.533E-03 -.262E-01 0.434E+02 -.640E+02 0.769E+03 -.706E+02 0.743E+02 -.758E+03 0.270E+02 -.104E+02 -.105E+02 0.251E-02 0.564E-02 -.897E-02 -.310E+02 0.359E+02 0.305E+02 0.692E+02 -.496E+02 -.341E+02 -.383E+02 0.137E+02 0.383E+01 0.509E-02 0.262E-03 -.261E-01 0.434E+02 -.640E+02 0.769E+03 -.706E+02 0.743E+02 -.758E+03 0.270E+02 -.104E+02 -.105E+02 0.188E-02 0.342E-02 -.898E-02 0.602E+02 -.500E+01 0.228E+03 -.928E+02 0.212E+02 -.217E+03 0.329E+02 -.160E+02 -.112E+02 -.770E-02 -.549E-02 -.220E-01 -.498E+02 0.176E+01 0.491E+03 0.340E+02 -.264E+02 -.471E+03 0.162E+02 0.248E+02 -.204E+02 -.921E-02 -.339E-02 -.104E-01 0.602E+02 -.500E+01 0.228E+03 -.928E+02 0.212E+02 -.217E+03 0.329E+02 -.160E+02 -.112E+02 -.772E-02 -.531E-02 -.212E-01 -.498E+02 0.176E+01 0.491E+03 0.340E+02 -.264E+02 -.471E+03 0.162E+02 0.248E+02 -.204E+02 -.980E-02 -.317E-02 -.112E-01 0.157E+02 0.182E+02 -.773E+03 -.263E+02 -.219E+02 0.800E+03 0.108E+02 0.381E+01 -.269E+02 0.704E-04 0.792E-02 -.143E-01 -.407E+02 0.672E+01 -.981E+03 0.283E+02 0.274E+00 0.944E+03 0.123E+02 -.694E+01 0.363E+02 -.192E-02 0.108E-01 -.847E-02 0.157E+02 0.182E+02 -.773E+03 -.263E+02 -.219E+02 0.800E+03 0.108E+02 0.381E+01 -.269E+02 0.679E-04 0.794E-02 -.143E-01 -.407E+02 0.672E+01 -.981E+03 0.283E+02 0.274E+00 0.944E+03 0.123E+02 -.694E+01 0.363E+02 -.192E-02 0.108E-01 -.846E-02 -.101E+02 0.600E+00 -.787E+03 0.269E+02 -.212E+02 0.801E+03 -.169E+02 0.206E+02 -.133E+02 -.300E-02 0.651E-03 -.327E-02 -.517E+01 0.792E+01 -.104E+04 0.412E+02 -.139E+01 0.105E+04 -.359E+02 -.658E+01 -.668E+01 0.906E-02 -.458E-02 -.139E-01 -.101E+02 0.600E+00 -.787E+03 0.269E+02 -.212E+02 0.801E+03 -.169E+02 0.206E+02 -.133E+02 -.299E-02 0.627E-03 -.327E-02 -.517E+01 0.792E+01 -.104E+04 0.412E+02 -.139E+01 0.105E+04 -.359E+02 -.658E+01 -.668E+01 0.906E-02 -.459E-02 -.139E-01 0.362E+01 -.366E+02 -.106E+04 -.370E+01 0.427E+02 0.102E+04 0.793E-01 -.611E+01 0.418E+02 -.977E-03 0.531E-03 -.500E-02 -.146E+02 0.703E+01 -.518E+03 0.165E+02 -.916E+01 0.547E+03 -.167E+01 0.219E+01 -.293E+02 -.629E-02 0.161E-02 -.121E-01 0.362E+01 -.366E+02 -.106E+04 -.370E+01 0.427E+02 0.102E+04 0.793E-01 -.611E+01 0.418E+02 -.976E-03 0.528E-03 -.500E-02 -.146E+02 0.703E+01 -.518E+03 0.165E+02 -.916E+01 0.547E+03 -.167E+01 0.219E+01 -.293E+02 -.628E-02 0.159E-02 -.122E-01 -.170E+01 -.383E+02 -.459E+02 0.485E+00 0.431E+02 0.522E+02 0.121E+01 -.493E+01 -.644E+01 -.234E-03 -.570E-04 -.268E-02 0.491E+01 0.300E+02 0.182E+03 -.308E+01 -.341E+02 -.188E+03 -.181E+01 0.411E+01 0.591E+01 0.654E-03 -.660E-03 -.201E-02 -.170E+01 -.383E+02 -.459E+02 0.485E+00 0.431E+02 0.522E+02 0.121E+01 -.493E+01 -.644E+01 -.230E-03 -.305E-04 -.269E-02 0.491E+01 0.300E+02 0.182E+03 -.308E+01 -.341E+02 -.188E+03 -.181E+01 0.411E+01 0.591E+01 0.316E-03 -.233E-03 -.174E-02 -.604E+02 0.213E+02 0.268E+02 0.677E+02 -.254E+02 -.261E+02 -.718E+01 0.406E+01 -.644E+00 -.263E-03 -.925E-05 -.294E-02 0.393E+02 -.172E+02 0.128E+03 -.444E+02 0.219E+02 -.129E+03 0.510E+01 -.479E+01 0.174E+01 0.519E-04 0.629E-04 -.190E-02 -.604E+02 0.213E+02 0.268E+02 0.677E+02 -.254E+02 -.261E+02 -.718E+01 0.406E+01 -.644E+00 -.247E-03 0.487E-04 -.294E-02 0.393E+02 -.172E+02 0.128E+03 -.444E+02 0.219E+02 -.129E+03 0.510E+01 -.479E+01 0.174E+01 0.227E-04 0.318E-03 -.205E-02 0.501E+02 0.343E+02 0.287E+02 -.570E+02 -.387E+02 -.300E+02 0.678E+01 0.436E+01 0.134E+01 0.233E-03 -.996E-04 -.320E-02 -.382E+02 -.257E+02 0.121E+03 0.447E+02 0.295E+02 -.121E+03 -.645E+01 -.379E+01 -.319E+00 0.462E-04 0.345E-03 -.164E-02 0.501E+02 0.343E+02 0.287E+02 -.570E+02 -.387E+02 -.300E+02 0.678E+01 0.436E+01 0.134E+01 0.241E-03 -.147E-03 -.321E-02 -.382E+02 -.257E+02 0.121E+03 0.447E+02 0.295E+02 -.121E+03 -.645E+01 -.379E+01 -.319E+00 -.991E-04 0.522E-04 -.150E-02 0.261E+02 -.485E+02 -.297E+02 -.283E+02 0.557E+02 0.329E+02 0.228E+01 -.714E+01 -.322E+01 0.349E-03 0.125E-03 -.296E-02 -.127E+02 0.259E+02 0.190E+03 0.136E+02 -.316E+02 -.195E+03 -.835E+00 0.585E+01 0.468E+01 0.204E-03 -.885E-03 -.139E-02 0.261E+02 -.485E+02 -.297E+02 -.283E+02 0.557E+02 0.329E+02 0.228E+01 -.714E+01 -.322E+01 0.356E-03 0.969E-04 -.293E-02 -.127E+02 0.259E+02 0.190E+03 0.136E+02 -.316E+02 -.195E+03 -.835E+00 0.585E+01 0.468E+01 0.622E-04 -.148E-02 -.144E-02 -.577E+02 0.887E+01 0.461E+01 0.650E+02 -.987E+01 -.160E+01 -.744E+01 0.935E+00 -.327E+01 -.399E-04 -.251E-03 -.325E-02 -.741E+01 -.932E+01 0.167E+03 0.510E+01 0.103E+02 -.173E+03 0.229E+01 -.934E+00 0.627E+01 -.913E-03 0.174E-04 -.249E-02 -.577E+02 0.887E+01 0.461E+01 0.650E+02 -.987E+01 -.160E+01 -.744E+01 0.935E+00 -.327E+01 -.450E-04 -.231E-03 -.315E-02 -.741E+01 -.932E+01 0.167E+03 0.510E+01 0.103E+02 -.173E+03 0.229E+01 -.934E+00 0.627E+01 -.116E-02 0.107E-03 -.288E-02 0.840E+01 0.305E+02 0.100E+03 -.873E+01 -.346E+02 -.105E+03 0.255E+00 0.404E+01 0.510E+01 -.261E-03 -.217E-03 -.314E-02 -.546E+02 -.563E+02 0.719E+02 0.598E+02 0.620E+02 -.705E+02 -.530E+01 -.600E+01 -.158E+01 -.907E-04 -.350E-04 -.234E-02 0.840E+01 0.305E+02 0.100E+03 -.873E+01 -.346E+02 -.105E+03 0.255E+00 0.404E+01 0.510E+01 -.293E-03 -.268E-03 -.295E-02 -.546E+02 -.563E+02 0.719E+02 0.598E+02 0.620E+02 -.705E+02 -.530E+01 -.600E+01 -.158E+01 -.123E-03 -.451E-04 -.243E-02 0.204E+02 -.223E+02 -.612E+02 -.223E+02 0.266E+02 0.565E+02 0.187E+01 -.430E+01 0.470E+01 0.338E-03 0.149E-05 -.172E-02 0.322E+02 0.512E+02 -.233E+03 -.361E+02 -.558E+02 0.238E+03 0.406E+01 0.470E+01 -.531E+01 -.860E-03 -.781E-04 0.225E-03 0.204E+02 -.223E+02 -.612E+02 -.223E+02 0.266E+02 0.565E+02 0.187E+01 -.430E+01 0.470E+01 0.337E-03 0.760E-05 -.173E-02 0.322E+02 0.512E+02 -.233E+03 -.361E+02 -.558E+02 0.238E+03 0.406E+01 0.470E+01 -.531E+01 -.860E-03 -.776E-04 0.226E-03 -.370E+02 0.171E+02 -.961E+02 0.420E+02 -.198E+02 0.937E+02 -.515E+01 0.269E+01 0.236E+01 0.124E-03 0.418E-03 -.205E-02 -.777E+02 -.249E+02 -.203E+03 0.849E+02 0.272E+02 0.205E+03 -.731E+01 -.234E+01 -.278E+01 0.260E-03 0.711E-03 -.638E-03 -.370E+02 0.171E+02 -.961E+02 0.420E+02 -.198E+02 0.937E+02 -.515E+01 0.269E+01 0.236E+01 0.125E-03 0.423E-03 -.205E-02 -.777E+02 -.249E+02 -.203E+03 0.849E+02 0.272E+02 0.205E+03 -.731E+01 -.234E+01 -.278E+01 0.260E-03 0.712E-03 -.636E-03 0.308E+02 0.733E+01 -.824E+02 -.358E+02 -.953E+01 0.787E+02 0.487E+01 0.223E+01 0.375E+01 -.322E-03 -.118E-03 -.172E-02 0.729E+02 -.327E+02 -.207E+03 -.799E+02 0.359E+02 0.210E+03 0.687E+01 -.323E+01 -.316E+01 -.170E-03 0.900E-04 -.626E-03 0.308E+02 0.733E+01 -.824E+02 -.358E+02 -.953E+01 0.787E+02 0.487E+01 0.223E+01 0.375E+01 -.321E-03 -.124E-03 -.172E-02 0.729E+02 -.327E+02 -.207E+03 -.799E+02 0.359E+02 0.210E+03 0.687E+01 -.323E+01 -.316E+01 -.170E-03 0.892E-04 -.628E-03 0.306E+01 -.693E+02 -.130E+03 -.351E+01 0.775E+02 0.130E+03 0.479E+00 -.831E+01 -.247E+00 0.300E-04 -.232E-03 -.165E-02 0.122E+02 0.469E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.176E+01 0.568E+01 0.405E+01 0.412E-03 -.789E-04 -.176E-02 0.306E+01 -.693E+02 -.130E+03 -.351E+01 0.775E+02 0.130E+03 0.479E+00 -.831E+01 -.247E+00 0.304E-04 -.234E-03 -.164E-02 0.122E+02 0.469E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.176E+01 0.568E+01 0.405E+01 0.412E-03 -.781E-04 -.177E-02 0.685E+02 0.141E+01 -.230E+03 -.752E+02 -.182E+01 0.235E+03 0.658E+01 0.386E+00 -.489E+01 -.292E-03 -.190E-03 0.801E-03 0.354E+02 0.530E+01 -.241E+02 -.420E+02 -.615E+01 0.199E+02 0.648E+01 0.875E+00 0.409E+01 -.413E-03 -.102E-03 -.202E-02 0.685E+02 0.141E+01 -.230E+03 -.752E+02 -.182E+01 0.235E+03 0.658E+01 0.386E+00 -.489E+01 -.293E-03 -.190E-03 0.801E-03 0.354E+02 0.530E+01 -.241E+02 -.420E+02 -.615E+01 0.199E+02 0.648E+01 0.875E+00 0.409E+01 -.411E-03 -.104E-03 -.203E-02 -.677E+02 -.263E+01 -.230E+03 0.744E+02 0.257E+01 0.235E+03 -.661E+01 0.527E-01 -.486E+01 0.549E-03 0.200E-04 0.863E-03 -.350E+02 0.115E+01 -.218E+02 0.411E+02 -.136E+01 0.173E+02 -.608E+01 0.196E+00 0.449E+01 -.515E-04 0.692E-04 -.228E-02 -.677E+02 -.263E+01 -.230E+03 0.744E+02 0.257E+01 0.235E+03 -.661E+01 0.527E-01 -.486E+01 0.549E-03 0.201E-04 0.863E-03 -.350E+02 0.115E+01 -.218E+02 0.411E+02 -.136E+01 0.173E+02 -.608E+01 0.196E+00 0.449E+01 -.522E-04 0.728E-04 -.226E-02 ----------------------------------------------------------------------------------------------- -.402E+02 -.594E+02 -.552E+02 0.341E-12 -.648E-12 0.949E-12 0.402E+02 0.593E+02 0.557E+02 -.155E-01 0.408E-01 -.514E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04451 -0.05757 15.17728 0.093423 0.075670 -0.107809 3.56073 4.89272 15.17728 0.093423 0.075670 -0.107809 6.76666 8.95764 21.08494 0.114907 0.164129 -0.092896 3.16142 4.00735 21.08494 0.114907 0.164129 -0.092896 3.21404 8.15480 18.41400 -0.034192 -0.164616 0.024747 4.01655 1.82854 12.44159 -0.136044 -0.000765 -0.254436 6.81927 3.20451 18.41400 -0.034192 -0.164616 0.024747 0.41132 6.77883 12.44159 -0.136044 -0.000765 -0.254436 0.73222 2.23954 18.73950 -0.215625 0.172337 0.077928 6.57838 7.79922 12.20031 0.189729 -0.086893 -0.005509 4.33746 7.18984 18.73950 -0.215625 0.172337 0.077928 2.97314 2.84892 12.20031 0.189729 -0.086893 -0.005509 3.15227 9.19824 19.52790 0.054693 -0.420222 -0.044787 4.04074 0.78129 11.43374 -0.031792 -0.005851 -0.081439 6.75750 4.24794 19.52790 0.054693 -0.420222 -0.044787 0.43550 5.73158 11.43374 -0.031792 -0.005851 -0.081439 3.51202 8.79297 17.14075 0.064578 0.220611 -0.259001 3.72377 1.18361 13.82067 0.041120 0.001146 0.041199 7.11725 3.84267 17.14075 0.064578 0.220611 -0.259001 0.11854 6.13391 13.82067 0.041120 0.001146 0.041199 1.93276 7.40949 18.39578 0.194717 0.054928 0.131205 5.36841 2.48666 12.55796 -0.176528 -0.080324 0.131634 5.53799 2.45920 18.39578 0.194717 0.054928 0.131205 1.76317 7.43696 12.55796 -0.176528 -0.080324 0.131634 1.48688 0.66004 16.40450 -0.057167 0.150142 0.056326 5.52859 9.16405 14.20301 -0.274581 -0.019320 0.167653 5.09211 5.61034 16.40450 -0.057167 0.150142 0.056326 1.92335 4.21376 14.20301 -0.274581 -0.019320 0.167653 2.46106 4.97152 17.00337 -0.136144 -0.055404 0.206782 4.94019 4.87629 13.67752 -0.157696 -0.105706 0.187439 6.06629 0.02122 17.00337 -0.136144 -0.055404 0.206782 1.33495 9.82658 13.67752 -0.157696 -0.105706 0.187439 0.20437 7.81238 15.82040 0.313413 0.121970 0.021677 6.50888 1.94024 14.88542 0.363768 0.168570 -0.179635 3.80961 2.86208 15.82040 0.313413 0.121970 0.021677 2.90365 6.89054 14.88542 0.363768 0.168570 -0.179635 1.03134 0.37738 20.48762 0.184755 0.041185 0.044338 1.05309 7.74112 22.07016 -0.052950 0.075313 -0.119059 4.63657 5.32768 20.48762 0.184755 0.041185 0.044338 4.65833 2.79082 22.07016 -0.052950 0.075313 -0.119059 1.60741 5.19525 20.66956 -0.018175 -0.002131 0.127769 1.89595 2.53267 22.03237 0.088788 -0.057446 -0.039125 5.21264 0.24495 20.66956 -0.018175 -0.002131 0.127769 5.50119 7.48297 22.03237 0.088788 -0.057446 -0.039125 3.17845 5.17195 23.00717 0.010015 0.031724 0.097553 3.18931 2.77630 19.52082 0.180449 0.051551 0.088273 6.78368 0.22166 23.00717 0.010015 0.031724 0.097553 6.79455 7.72660 19.52082 0.180449 0.051551 0.088273 1.36191 1.23522 17.18474 -0.026100 -0.067097 -0.122171 5.77077 8.61991 13.40104 0.043266 -0.024292 -0.180192 4.96715 6.18552 17.18474 -0.026100 -0.067097 -0.122171 2.16553 3.66961 13.40104 0.043266 -0.024292 -0.180192 2.33667 0.18964 16.50545 0.094072 -0.027248 0.020666 4.82575 9.83214 13.94411 0.084520 -0.054520 0.057565 5.94190 5.13994 16.50545 0.094072 -0.027248 0.020666 1.22052 4.88184 13.94411 0.084520 -0.054520 0.057565 1.63416 4.46713 16.85307 -0.105746 -0.058742 -0.004430 5.80643 5.36635 13.71584 -0.042472 0.013343 -0.024730 5.23940 9.41742 16.85307 -0.105746 -0.058742 -0.004430 2.20119 0.41606 13.71584 -0.042472 0.013343 -0.024730 2.16732 5.82412 17.38423 0.023041 0.066824 -0.047823 5.06550 4.09822 13.06785 0.054898 0.160742 0.102330 5.77255 0.87382 17.38423 0.023041 0.066824 -0.047823 1.46026 9.04852 13.06785 0.054898 0.160742 0.102330 1.09774 7.69522 16.20227 -0.130908 -0.033015 -0.261169 6.16998 2.09865 13.93597 -0.040333 0.057379 0.259770 4.70297 2.74492 16.20227 -0.130908 -0.033015 -0.261169 2.56475 7.04894 13.93597 -0.040333 0.057379 0.259770 0.19013 7.17678 15.01814 -0.079747 -0.009287 0.192901 7.14690 2.66455 15.06116 -0.067308 -0.262216 -0.182975 3.79536 2.22648 15.01814 -0.079747 -0.009287 0.192901 3.54166 7.61485 15.06116 -0.067308 -0.262216 -0.182975 0.75539 1.03901 19.76184 -0.055166 -0.016380 0.047368 0.59310 7.18151 22.73023 0.156082 0.038151 0.004251 4.36063 5.98931 19.76184 -0.055166 -0.016380 0.047368 4.19833 2.23121 22.73023 0.156082 0.038151 0.004251 1.87306 9.83790 20.09049 -0.215047 0.024788 0.049329 1.92110 8.01199 22.43047 -0.067952 -0.055120 0.063369 5.47829 4.88760 20.09049 -0.215047 0.024788 0.049329 5.52633 3.06169 22.43047 -0.067952 -0.055120 0.063369 0.84212 4.85815 20.08790 -0.067160 0.023893 0.073686 1.07164 2.90311 22.39727 -0.062745 -0.045585 -0.011800 4.44735 -0.09214 20.08790 -0.067160 0.023893 0.073686 4.67688 7.85341 22.39727 -0.062745 -0.045585 -0.011800 1.54711 6.16841 20.69423 0.044449 -0.077808 -0.116343 1.62284 1.74281 21.46776 -0.019600 0.031188 0.017703 5.15235 1.21812 20.69423 0.044449 -0.077808 -0.116343 5.22807 6.69311 21.46776 -0.019600 0.031188 0.017703 2.40862 5.12161 23.60614 -0.147669 -0.027172 -0.018571 2.36201 2.66562 18.98743 -0.095173 0.032421 -0.035938 6.01385 0.17132 23.60614 -0.147669 -0.027172 -0.018571 5.96725 7.61592 18.98743 -0.095173 0.032421 -0.035938 0.34729 0.20819 23.60410 0.106133 -0.018895 -0.076668 0.37969 7.70375 18.92243 0.013204 -0.001949 -0.026955 3.95253 5.15848 23.60410 0.106133 -0.018895 -0.076668 3.98492 2.75346 18.92243 0.013204 -0.001949 -0.026955 ----------------------------------------------------------------------------------- total drift: -0.000938 -0.000695 0.000896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9061030234 eV energy without entropy= -501.8535629336 energy(sigma->0) = -501.87983298 d Force = 0.1206815E-02[-0.187E-03, 0.260E-02] d Energy = 0.1232527E-02-0.257E-04 d Force =-0.7210682E+01[-0.718E+01,-0.724E+01] d Ewald =-0.7210659E+01-0.225E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2398263E-01 (-0.2697337E+00) number of electron 320.0000015 magnetization augmentation part 24.2924339 magnetization free energy = -0.496913260505E+03 energy without entropy= -0.496865113100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7875577E-01 (-0.6098453E-02) number of electron 320.0000015 magnetization augmentation part 24.0838926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0893 0.0893 free energy = -0.496992016279E+03 energy without entropy= -0.496936208016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7389436E-01 (-0.1634788E-01) number of electron 320.0000015 magnetization augmentation part 24.3048884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5801 1.0900 0.0703 free energy = -0.496918121915E+03 energy without entropy= -0.496873927631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5278200E-03 (-0.2629565E-03) number of electron 320.0000015 magnetization augmentation part 24.2732685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6574 0.0700 1.1766 0.7255 free energy = -0.496917594095E+03 energy without entropy= -0.496864566650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4064994E-02 (-0.1965712E-02) number of electron 320.0000015 magnetization augmentation part 24.2735680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 1.6461 0.9890 0.0696 0.0721 free energy = -0.496921659090E+03 energy without entropy= -0.496872136266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.4012819E-02 (-0.8945638E-03) number of electron 320.0000015 magnetization augmentation part 24.2882232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 2.1541 0.9177 0.8445 0.0705 0.0705 free energy = -0.496917646271E+03 energy without entropy= -0.496868587003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1583825E-03 (-0.2357764E-04) number of electron 320.0000015 magnetization augmentation part 24.2773913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.3214 0.9690 0.9690 0.6488 0.0705 0.0705 free energy = -0.496917487889E+03 energy without entropy= -0.496865541365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2884728E-05 (-0.3237337E-05) number of electron 320.0000015 magnetization augmentation part 24.2773913 magnetization free energy = -0.496917490774E+03 energy without entropy= -0.496865277507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2202 2 -41.2202 3 -44.3943 4 -44.3943 5 -99.2579 6 -96.3228 7 -99.2579 8 -96.3230 9 -79.0791 10 -76.1040 11 -79.0791 12 -76.1037 13 -79.1724 14 -75.8794 15 -79.1724 16 -75.8799 17 -78.5694 18 -76.3929 19 -78.5694 20 -76.3929 21 -78.8446 22 -76.3322 23 -78.8446 24 -76.3323 25 -78.1540 26 -76.8278 27 -78.1540 28 -76.8279 29 -78.0975 30 -76.6070 31 -78.0975 32 -76.6071 33 -77.2488 34 -77.3588 35 -77.2489 36 -77.3587 37 -79.9722 38 -81.7012 39 -79.9722 40 -81.7012 41 -79.9849 42 -80.9551 43 -79.9849 44 -80.9551 45 -81.6559 46 -79.4832 47 -81.6559 48 -79.4832 49 -42.0786 50 -39.9247 51 -42.0786 52 -39.9249 53 -41.8376 54 -40.0299 55 -41.8376 56 -40.0299 57 -41.7621 58 -39.9002 59 -41.7621 60 -39.9002 61 -41.9171 62 -39.8926 63 -41.9171 64 -39.8924 65 -41.3229 66 -40.0784 67 -41.3230 68 -40.0782 69 -39.9622 70 -41.2715 71 -39.9624 72 -41.2714 73 -42.8389 74 -45.3188 75 -42.8388 76 -45.3188 77 -42.7469 78 -45.4233 79 -42.7469 80 -45.4233 81 -42.6566 82 -44.9397 83 -42.6566 84 -44.9397 85 -43.9006 86 -43.8112 87 -43.9006 88 -43.8112 89 -45.4024 90 -42.7922 91 -45.4024 92 -42.7922 93 -45.3739 94 -42.6311 95 -45.3739 96 -42.6311 E-fermi : -2.2369 XC(G=0): -4.3999 alpha+bet : -3.1374 Fermi energy: -2.2369054825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6385 2.00000 2 -27.6247 2.00000 3 -26.3926 2.00000 4 -26.3451 2.00000 5 -26.2676 2.00000 6 -26.2251 2.00000 7 -25.5444 2.00000 8 -25.5403 2.00000 9 -24.7869 2.00000 10 -24.7733 2.00000 11 -24.7010 2.00000 12 -24.6310 2.00000 13 -24.4706 2.00000 14 -24.4643 2.00000 15 -24.1059 2.00000 16 -24.0939 2.00000 17 -23.5402 2.00000 18 -23.5399 2.00000 19 -23.4510 2.00000 20 -23.4138 2.00000 21 -23.3794 2.00000 22 -23.3189 2.00000 23 -22.9088 2.00000 24 -22.8496 2.00000 25 -22.7843 2.00000 26 -22.7742 2.00000 27 -22.0164 2.00000 28 -21.9989 2.00000 29 -21.8481 2.00000 30 -21.8384 2.00000 31 -21.5175 2.00000 32 -21.4083 2.00000 33 -21.2628 2.00000 34 -21.1941 2.00000 35 -20.6465 2.00000 36 -20.6294 2.00000 37 -20.5977 2.00000 38 -20.5659 2.00000 39 -20.4727 2.00000 40 -20.3633 2.00000 41 -14.3406 2.00000 42 -14.3297 2.00000 43 -14.0694 2.00000 44 -14.0478 2.00000 45 -14.0182 2.00000 46 -13.7536 2.00000 47 -13.3717 2.00000 48 -13.3576 2.00000 49 -12.8294 2.00000 50 -12.7647 2.00000 51 -12.6694 2.00000 52 -12.4948 2.00000 53 -12.3222 2.00000 54 -12.0306 2.00000 55 -11.6413 2.00000 56 -11.3991 2.00000 57 -11.2907 2.00000 58 -11.1842 2.00000 59 -11.0878 2.00000 60 -10.9826 2.00000 61 -10.8810 2.00000 62 -10.8705 2.00000 63 -10.8098 2.00000 64 -10.7641 2.00000 65 -10.6855 2.00000 66 -10.6701 2.00000 67 -10.6416 2.00000 68 -10.3622 2.00000 69 -10.3033 2.00000 70 -10.2266 2.00000 71 -10.1124 2.00000 72 -9.9643 2.00000 73 -9.8987 2.00000 74 -9.8945 2.00000 75 -9.8149 2.00000 76 -9.7667 2.00000 77 -9.6695 2.00000 78 -9.6014 2.00000 79 -9.5730 2.00000 80 -9.5082 2.00000 81 -9.4369 2.00000 82 -9.2826 2.00000 83 -9.2407 2.00000 84 -9.0398 2.00000 85 -8.9391 2.00000 86 -8.8626 2.00000 87 -8.7640 2.00000 88 -8.7439 2.00000 89 -8.3524 2.00000 90 -8.3275 2.00000 91 -8.2485 2.00000 92 -8.1350 2.00000 93 -8.1302 2.00000 94 -8.0742 2.00000 95 -7.9668 2.00000 96 -7.9175 2.00000 97 -7.8806 2.00000 98 -7.7692 2.00000 99 -7.7123 2.00000 100 -7.6428 2.00000 101 -7.5250 2.00000 102 -7.4772 2.00000 103 -7.4628 2.00000 104 -7.3251 2.00000 105 -7.3090 2.00000 106 -7.2975 2.00000 107 -7.2385 2.00000 108 -7.2374 2.00000 109 -7.2039 2.00000 110 -7.0925 2.00000 111 -7.0642 2.00000 112 -6.9868 2.00000 113 -6.9272 2.00000 114 -6.8853 2.00000 115 -6.8654 2.00000 116 -6.8276 2.00000 117 -6.8252 2.00000 118 -6.7469 2.00000 119 -6.5826 2.00000 120 -6.5297 2.00000 121 -6.4861 2.00000 122 -6.4291 2.00000 123 -6.4007 2.00000 124 -6.3529 2.00000 125 -6.0823 2.00000 126 -5.9450 2.00000 127 -5.4582 2.00000 128 -5.4469 2.00000 129 -5.2662 2.00000 130 -5.2542 2.00000 131 -5.1663 2.00000 132 -5.1643 2.00000 133 -5.0984 2.00000 134 -5.0667 2.00000 135 -5.0322 2.00000 136 -5.0048 2.00000 137 -4.8420 2.00000 138 -4.6547 2.00000 139 -4.6507 2.00000 140 -4.6296 2.00000 141 -4.5799 2.00000 142 -4.4524 2.00000 143 -4.2896 2.00000 144 -4.2489 2.00000 145 -4.1752 2.00000 146 -4.1696 2.00000 147 -4.1245 2.00000 148 -4.1167 2.00000 149 -4.0436 2.00000 150 -4.0114 2.00000 151 -3.9455 2.00000 152 -3.9291 2.00000 153 -3.5009 2.00000 154 -3.4778 2.00000 155 -2.6750 2.00000 156 -2.5994 2.00000 157 -2.5957 2.00000 158 -2.4588 2.00000 159 -2.3936 1.99999 160 -2.2739 1.70475 161 -2.2539 1.36850 162 -1.3574 0.00000 163 -1.0666 0.00000 164 -0.3100 0.00000 165 0.1211 0.00000 166 0.5951 0.00000 167 0.9445 0.00000 168 1.0330 0.00000 169 1.2466 0.00000 170 1.3744 0.00000 171 1.4485 0.00000 172 2.0188 0.00000 173 2.0455 0.00000 174 2.3296 0.00000 175 2.3602 0.00000 176 2.6011 0.00000 177 2.6129 0.00000 178 2.6660 0.00000 179 3.0199 0.00000 180 3.0575 0.00000 181 3.2519 0.00000 182 3.2775 0.00000 183 3.2943 0.00000 184 3.5405 0.00000 185 3.5671 0.00000 186 3.6369 0.00000 187 3.6520 0.00000 188 3.6830 0.00000 189 3.8721 0.00000 190 3.8918 0.00000 191 4.0107 0.00000 192 4.0231 0.00000 193 4.0638 0.00000 194 4.1756 0.00000 195 4.2714 0.00000 196 4.3112 0.00000 197 4.3163 0.00000 198 4.4251 0.00000 199 4.4367 0.00000 200 4.5342 0.00000 201 4.5668 0.00000 202 4.6340 0.00000 203 4.7517 0.00000 204 4.9501 0.00000 205 4.9687 0.00000 206 5.0254 0.00000 207 5.0351 0.00000 208 5.0525 0.00000 209 5.2092 0.00000 210 5.2179 0.00000 211 5.2519 0.00000 212 5.3558 0.00000 213 5.3975 0.00000 214 5.5294 0.00000 215 5.5567 0.00000 216 5.5951 0.00000 217 5.6534 0.00000 218 5.6819 0.00000 219 5.7089 0.00000 220 5.7120 0.00000 221 5.8228 0.00000 222 5.8453 0.00000 223 5.9550 0.00000 224 6.0030 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6327 2.00000 2 -27.6258 2.00000 3 -26.3818 2.00000 4 -26.3586 2.00000 5 -26.2547 2.00000 6 -26.2340 2.00000 7 -25.5448 2.00000 8 -25.5428 2.00000 9 -24.7833 2.00000 10 -24.7765 2.00000 11 -24.6552 2.00000 12 -24.6114 2.00000 13 -24.5199 2.00000 14 -24.5181 2.00000 15 -24.1391 2.00000 16 -24.1366 2.00000 17 -23.5153 2.00000 18 -23.5123 2.00000 19 -23.4369 2.00000 20 -23.4198 2.00000 21 -23.3186 2.00000 22 -23.2930 2.00000 23 -22.9318 2.00000 24 -22.9056 2.00000 25 -22.7523 2.00000 26 -22.7421 2.00000 27 -22.0111 2.00000 28 -22.0019 2.00000 29 -21.8519 2.00000 30 -21.8466 2.00000 31 -21.4823 2.00000 32 -21.4240 2.00000 33 -21.2525 2.00000 34 -21.2228 2.00000 35 -20.6378 2.00000 36 -20.6297 2.00000 37 -20.6052 2.00000 38 -20.5874 2.00000 39 -20.4299 2.00000 40 -20.3777 2.00000 41 -14.3222 2.00000 42 -14.3158 2.00000 43 -14.1227 2.00000 44 -14.0568 2.00000 45 -14.0228 2.00000 46 -13.9823 2.00000 47 -13.3760 2.00000 48 -13.3683 2.00000 49 -12.8897 2.00000 50 -12.8093 2.00000 51 -12.6370 2.00000 52 -12.4976 2.00000 53 -12.2091 2.00000 54 -11.8677 2.00000 55 -11.5302 2.00000 56 -11.3967 2.00000 57 -11.3235 2.00000 58 -11.3113 2.00000 59 -11.0070 2.00000 60 -10.9880 2.00000 61 -10.8721 2.00000 62 -10.8417 2.00000 63 -10.7818 2.00000 64 -10.7405 2.00000 65 -10.6299 2.00000 66 -10.6258 2.00000 67 -10.4996 2.00000 68 -10.4285 2.00000 69 -10.2855 2.00000 70 -10.2828 2.00000 71 -10.1114 2.00000 72 -10.0363 2.00000 73 -9.8437 2.00000 74 -9.8309 2.00000 75 -9.7329 2.00000 76 -9.7304 2.00000 77 -9.6912 2.00000 78 -9.6625 2.00000 79 -9.6126 2.00000 80 -9.6026 2.00000 81 -9.3500 2.00000 82 -9.2205 2.00000 83 -9.1689 2.00000 84 -9.0025 2.00000 85 -8.9909 2.00000 86 -8.9494 2.00000 87 -8.7721 2.00000 88 -8.7685 2.00000 89 -8.3667 2.00000 90 -8.3464 2.00000 91 -8.2034 2.00000 92 -8.1543 2.00000 93 -8.1086 2.00000 94 -8.0808 2.00000 95 -7.9665 2.00000 96 -7.9108 2.00000 97 -7.8646 2.00000 98 -7.7839 2.00000 99 -7.7279 2.00000 100 -7.7238 2.00000 101 -7.6285 2.00000 102 -7.6066 2.00000 103 -7.3952 2.00000 104 -7.3530 2.00000 105 -7.3311 2.00000 106 -7.3110 2.00000 107 -7.2152 2.00000 108 -7.1826 2.00000 109 -7.1471 2.00000 110 -7.1089 2.00000 111 -7.0735 2.00000 112 -7.0357 2.00000 113 -6.8832 2.00000 114 -6.8763 2.00000 115 -6.8589 2.00000 116 -6.8353 2.00000 117 -6.7956 2.00000 118 -6.7550 2.00000 119 -6.5478 2.00000 120 -6.5319 2.00000 121 -6.4936 2.00000 122 -6.4600 2.00000 123 -6.3869 2.00000 124 -6.3818 2.00000 125 -6.0484 2.00000 126 -5.9586 2.00000 127 -5.5722 2.00000 128 -5.5722 2.00000 129 -5.3493 2.00000 130 -5.2875 2.00000 131 -5.1735 2.00000 132 -5.1474 2.00000 133 -5.1079 2.00000 134 -5.0548 2.00000 135 -4.9842 2.00000 136 -4.9471 2.00000 137 -4.7853 2.00000 138 -4.7112 2.00000 139 -4.6800 2.00000 140 -4.6743 2.00000 141 -4.5729 2.00000 142 -4.5066 2.00000 143 -4.3305 2.00000 144 -4.2902 2.00000 145 -4.1729 2.00000 146 -4.1709 2.00000 147 -4.0960 2.00000 148 -4.0903 2.00000 149 -4.0273 2.00000 150 -4.0106 2.00000 151 -3.9003 2.00000 152 -3.8985 2.00000 153 -3.5004 2.00000 154 -3.4844 2.00000 155 -2.6544 2.00000 156 -2.6136 2.00000 157 -2.4364 2.00000 158 -2.4043 2.00000 159 -2.2772 1.74612 160 -2.2674 1.61090 161 -2.2244 0.72442 162 -1.3568 0.00000 163 -0.9587 0.00000 164 -0.4643 0.00000 165 -0.2981 0.00000 166 0.2513 0.00000 167 0.5228 0.00000 168 1.1171 0.00000 169 1.5185 0.00000 170 1.6616 0.00000 171 1.9385 0.00000 172 1.9407 0.00000 173 2.4579 0.00000 174 2.5014 0.00000 175 2.5263 0.00000 176 2.6650 0.00000 177 2.7774 0.00000 178 2.8412 0.00000 179 2.9672 0.00000 180 2.9827 0.00000 181 3.1921 0.00000 182 3.1988 0.00000 183 3.4683 0.00000 184 3.5113 0.00000 185 3.5591 0.00000 186 3.6591 0.00000 187 3.6813 0.00000 188 3.7875 0.00000 189 3.8208 0.00000 190 3.8244 0.00000 191 3.9556 0.00000 192 4.0607 0.00000 193 4.0636 0.00000 194 4.1769 0.00000 195 4.1970 0.00000 196 4.2368 0.00000 197 4.3295 0.00000 198 4.4039 0.00000 199 4.4480 0.00000 200 4.5394 0.00000 201 4.5801 0.00000 202 4.5941 0.00000 203 4.6493 0.00000 204 4.7482 0.00000 205 4.7748 0.00000 206 4.8307 0.00000 207 4.9106 0.00000 208 5.0519 0.00000 209 5.1792 0.00000 210 5.1886 0.00000 211 5.2968 0.00000 212 5.3194 0.00000 213 5.3485 0.00000 214 5.4323 0.00000 215 5.5537 0.00000 216 5.5791 0.00000 217 5.6041 0.00000 218 5.6575 0.00000 219 5.7384 0.00000 220 5.7696 0.00000 221 5.8260 0.00000 222 5.9142 0.00000 223 5.9234 0.00000 224 6.0711 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6316 2.00000 2 -27.6316 2.00000 3 -26.3728 2.00000 4 -26.3728 2.00000 5 -26.2425 2.00000 6 -26.2425 2.00000 7 -25.5425 2.00000 8 -25.5425 2.00000 9 -24.7801 2.00000 10 -24.7801 2.00000 11 -24.6656 2.00000 12 -24.6656 2.00000 13 -24.4682 2.00000 14 -24.4682 2.00000 15 -24.1003 2.00000 16 -24.1003 2.00000 17 -23.5324 2.00000 18 -23.5324 2.00000 19 -23.4608 2.00000 20 -23.4608 2.00000 21 -23.3252 2.00000 22 -23.3252 2.00000 23 -22.8818 2.00000 24 -22.8818 2.00000 25 -22.7792 2.00000 26 -22.7792 2.00000 27 -22.0085 2.00000 28 -22.0084 2.00000 29 -21.8432 2.00000 30 -21.8431 2.00000 31 -21.4621 2.00000 32 -21.4620 2.00000 33 -21.2330 2.00000 34 -21.2330 2.00000 35 -20.6364 2.00000 36 -20.6363 2.00000 37 -20.5811 2.00000 38 -20.5810 2.00000 39 -20.4159 2.00000 40 -20.4159 2.00000 41 -14.3334 2.00000 42 -14.3334 2.00000 43 -14.0411 2.00000 44 -14.0411 2.00000 45 -13.9242 2.00000 46 -13.9242 2.00000 47 -13.3641 2.00000 48 -13.3641 2.00000 49 -12.8034 2.00000 50 -12.8034 2.00000 51 -12.5268 2.00000 52 -12.5268 2.00000 53 -12.2322 2.00000 54 -12.2322 2.00000 55 -11.4936 2.00000 56 -11.4936 2.00000 57 -11.1892 2.00000 58 -11.1892 2.00000 59 -11.0885 2.00000 60 -11.0885 2.00000 61 -10.8568 2.00000 62 -10.8568 2.00000 63 -10.8062 2.00000 64 -10.8062 2.00000 65 -10.7530 2.00000 66 -10.7530 2.00000 67 -10.4068 2.00000 68 -10.4068 2.00000 69 -10.2798 2.00000 70 -10.2798 2.00000 71 -10.1343 2.00000 72 -10.1343 2.00000 73 -9.8469 2.00000 74 -9.8468 2.00000 75 -9.7025 2.00000 76 -9.7025 2.00000 77 -9.6352 2.00000 78 -9.6352 2.00000 79 -9.5393 2.00000 80 -9.5392 2.00000 81 -9.3553 2.00000 82 -9.3553 2.00000 83 -9.1704 2.00000 84 -9.1704 2.00000 85 -8.9893 2.00000 86 -8.9893 2.00000 87 -8.7580 2.00000 88 -8.7580 2.00000 89 -8.3348 2.00000 90 -8.3348 2.00000 91 -8.1389 2.00000 92 -8.1389 2.00000 93 -8.0062 2.00000 94 -8.0061 2.00000 95 -7.9476 2.00000 96 -7.9476 2.00000 97 -7.7661 2.00000 98 -7.7661 2.00000 99 -7.6777 2.00000 100 -7.6777 2.00000 101 -7.6251 2.00000 102 -7.6251 2.00000 103 -7.4063 2.00000 104 -7.4063 2.00000 105 -7.3076 2.00000 106 -7.3076 2.00000 107 -7.2089 2.00000 108 -7.2089 2.00000 109 -7.1924 2.00000 110 -7.1924 2.00000 111 -7.0745 2.00000 112 -7.0745 2.00000 113 -6.8807 2.00000 114 -6.8807 2.00000 115 -6.8539 2.00000 116 -6.8539 2.00000 117 -6.7561 2.00000 118 -6.7560 2.00000 119 -6.5808 2.00000 120 -6.5808 2.00000 121 -6.4578 2.00000 122 -6.4578 2.00000 123 -6.3140 2.00000 124 -6.3139 2.00000 125 -6.0305 2.00000 126 -6.0304 2.00000 127 -5.4538 2.00000 128 -5.4538 2.00000 129 -5.2562 2.00000 130 -5.2562 2.00000 131 -5.1669 2.00000 132 -5.1669 2.00000 133 -5.0860 2.00000 134 -5.0860 2.00000 135 -5.0609 2.00000 136 -5.0609 2.00000 137 -4.6884 2.00000 138 -4.6883 2.00000 139 -4.5764 2.00000 140 -4.5763 2.00000 141 -4.5545 2.00000 142 -4.5545 2.00000 143 -4.3371 2.00000 144 -4.3371 2.00000 145 -4.1690 2.00000 146 -4.1690 2.00000 147 -4.1040 2.00000 148 -4.1039 2.00000 149 -4.0299 2.00000 150 -4.0299 2.00000 151 -3.9350 2.00000 152 -3.9349 2.00000 153 -3.4892 2.00000 154 -3.4892 2.00000 155 -2.6310 2.00000 156 -2.6310 2.00000 157 -2.4255 2.00000 158 -2.4254 2.00000 159 -2.2680 1.62144 160 -2.2679 1.62002 161 -2.2090 0.42981 162 -2.2090 0.42981 163 -0.2766 0.00000 164 -0.2766 0.00000 165 0.3602 0.00000 166 0.3602 0.00000 167 0.8250 0.00000 168 0.8250 0.00000 169 1.1570 0.00000 170 1.1570 0.00000 171 1.5857 0.00000 172 1.5857 0.00000 173 2.3251 0.00000 174 2.3251 0.00000 175 2.4065 0.00000 176 2.4065 0.00000 177 2.9381 0.00000 178 2.9381 0.00000 179 3.1158 0.00000 180 3.1158 0.00000 181 3.3237 0.00000 182 3.3237 0.00000 183 3.3664 0.00000 184 3.3664 0.00000 185 3.5381 0.00000 186 3.5383 0.00000 187 3.7184 0.00000 188 3.7185 0.00000 189 3.7991 0.00000 190 3.7991 0.00000 191 3.9818 0.00000 192 3.9818 0.00000 193 4.1406 0.00000 194 4.1406 0.00000 195 4.2741 0.00000 196 4.2741 0.00000 197 4.3794 0.00000 198 4.3796 0.00000 199 4.5070 0.00000 200 4.5071 0.00000 201 4.6266 0.00000 202 4.6273 0.00000 203 4.8443 0.00000 204 4.8443 0.00000 205 4.9309 0.00000 206 4.9310 0.00000 207 5.0862 0.00000 208 5.0865 0.00000 209 5.1799 0.00000 210 5.1799 0.00000 211 5.2702 0.00000 212 5.2702 0.00000 213 5.3895 0.00000 214 5.3898 0.00000 215 5.4565 0.00000 216 5.4566 0.00000 217 5.5079 0.00000 218 5.5080 0.00000 219 5.7251 0.00000 220 5.7254 0.00000 221 5.8311 0.00000 222 5.8314 0.00000 223 5.9165 0.00000 224 5.9165 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6316 2.00000 2 -27.6269 2.00000 3 -26.3832 2.00000 4 -26.3553 2.00000 5 -26.2617 2.00000 6 -26.2290 2.00000 7 -25.5444 2.00000 8 -25.5434 2.00000 9 -24.7800 2.00000 10 -24.7798 2.00000 11 -24.6438 2.00000 12 -24.6298 2.00000 13 -24.5381 2.00000 14 -24.4875 2.00000 15 -24.1534 2.00000 16 -24.1267 2.00000 17 -23.5229 2.00000 18 -23.5000 2.00000 19 -23.4604 2.00000 20 -23.4074 2.00000 21 -23.3159 2.00000 22 -23.2895 2.00000 23 -22.9200 2.00000 24 -22.9173 2.00000 25 -22.7490 2.00000 26 -22.7461 2.00000 27 -22.0074 2.00000 28 -22.0059 2.00000 29 -21.8513 2.00000 30 -21.8494 2.00000 31 -21.4727 2.00000 32 -21.4237 2.00000 33 -21.2717 2.00000 34 -21.2101 2.00000 35 -20.6385 2.00000 36 -20.6331 2.00000 37 -20.5981 2.00000 38 -20.5967 2.00000 39 -20.4126 2.00000 40 -20.3896 2.00000 41 -14.3219 2.00000 42 -14.3191 2.00000 43 -14.1400 2.00000 44 -14.0485 2.00000 45 -14.0404 2.00000 46 -13.9470 2.00000 47 -13.3857 2.00000 48 -13.3610 2.00000 49 -12.8705 2.00000 50 -12.8113 2.00000 51 -12.6138 2.00000 52 -12.5845 2.00000 53 -12.1818 2.00000 54 -11.8320 2.00000 55 -11.4597 2.00000 56 -11.4466 2.00000 57 -11.2699 2.00000 58 -11.2215 2.00000 59 -11.2017 2.00000 60 -11.0508 2.00000 61 -10.8598 2.00000 62 -10.8568 2.00000 63 -10.8407 2.00000 64 -10.7674 2.00000 65 -10.6465 2.00000 66 -10.5353 2.00000 67 -10.4304 2.00000 68 -10.3697 2.00000 69 -10.3692 2.00000 70 -10.2040 2.00000 71 -10.1244 2.00000 72 -10.0545 2.00000 73 -9.8488 2.00000 74 -9.8398 2.00000 75 -9.7655 2.00000 76 -9.6990 2.00000 77 -9.6847 2.00000 78 -9.6595 2.00000 79 -9.6229 2.00000 80 -9.4328 2.00000 81 -9.2747 2.00000 82 -9.2548 2.00000 83 -9.2475 2.00000 84 -9.1316 2.00000 85 -9.0413 2.00000 86 -9.0342 2.00000 87 -8.8230 2.00000 88 -8.6882 2.00000 89 -8.3726 2.00000 90 -8.3252 2.00000 91 -8.2174 2.00000 92 -8.0674 2.00000 93 -8.0064 2.00000 94 -7.9888 2.00000 95 -7.9808 2.00000 96 -7.9596 2.00000 97 -7.8068 2.00000 98 -7.8014 2.00000 99 -7.7469 2.00000 100 -7.7143 2.00000 101 -7.5981 2.00000 102 -7.5832 2.00000 103 -7.4769 2.00000 104 -7.4454 2.00000 105 -7.3126 2.00000 106 -7.2999 2.00000 107 -7.2462 2.00000 108 -7.2291 2.00000 109 -7.1349 2.00000 110 -7.1325 2.00000 111 -7.0221 2.00000 112 -7.0213 2.00000 113 -6.9287 2.00000 114 -6.8991 2.00000 115 -6.8851 2.00000 116 -6.8272 2.00000 117 -6.7746 2.00000 118 -6.7439 2.00000 119 -6.6062 2.00000 120 -6.5749 2.00000 121 -6.4987 2.00000 122 -6.4619 2.00000 123 -6.3059 2.00000 124 -6.2619 2.00000 125 -6.0659 2.00000 126 -6.0244 2.00000 127 -5.5857 2.00000 128 -5.5591 2.00000 129 -5.3044 2.00000 130 -5.2884 2.00000 131 -5.2210 2.00000 132 -5.1565 2.00000 133 -5.1076 2.00000 134 -5.0347 2.00000 135 -4.9769 2.00000 136 -4.9472 2.00000 137 -4.7648 2.00000 138 -4.7581 2.00000 139 -4.6326 2.00000 140 -4.6148 2.00000 141 -4.5630 2.00000 142 -4.5337 2.00000 143 -4.4267 2.00000 144 -4.2375 2.00000 145 -4.2009 2.00000 146 -4.1694 2.00000 147 -4.0987 2.00000 148 -4.0796 2.00000 149 -4.0213 2.00000 150 -4.0092 2.00000 151 -3.9209 2.00000 152 -3.8876 2.00000 153 -3.4976 2.00000 154 -3.4818 2.00000 155 -2.6613 2.00000 156 -2.6165 2.00000 157 -2.4355 2.00000 158 -2.3970 1.99999 159 -2.2715 1.67221 160 -2.2706 1.65920 161 -1.8853 0.00000 162 -1.8583 0.00000 163 -0.9032 0.00000 164 -0.7865 0.00000 165 0.2007 0.00000 166 0.2612 0.00000 167 0.9900 0.00000 168 1.0781 0.00000 169 1.6041 0.00000 170 1.6515 0.00000 171 1.8425 0.00000 172 1.9100 0.00000 173 2.0208 0.00000 174 2.1352 0.00000 175 2.4481 0.00000 176 2.5203 0.00000 177 2.6603 0.00000 178 2.7901 0.00000 179 2.8961 0.00000 180 2.9722 0.00000 181 3.3117 0.00000 182 3.3178 0.00000 183 3.4551 0.00000 184 3.4645 0.00000 185 3.6325 0.00000 186 3.7232 0.00000 187 3.7381 0.00000 188 3.7907 0.00000 189 3.8231 0.00000 190 3.8909 0.00000 191 3.9516 0.00000 192 4.0206 0.00000 193 4.0914 0.00000 194 4.1112 0.00000 195 4.2628 0.00000 196 4.4130 0.00000 197 4.4221 0.00000 198 4.4599 0.00000 199 4.5340 0.00000 200 4.5562 0.00000 201 4.6296 0.00000 202 4.7419 0.00000 203 4.7534 0.00000 204 4.7622 0.00000 205 4.8699 0.00000 206 4.9392 0.00000 207 5.0030 0.00000 208 5.0984 0.00000 209 5.2139 0.00000 210 5.2421 0.00000 211 5.2793 0.00000 212 5.3161 0.00000 213 5.3909 0.00000 214 5.4330 0.00000 215 5.4364 0.00000 216 5.5784 0.00000 217 5.5844 0.00000 218 5.6471 0.00000 219 5.6664 0.00000 220 5.7118 0.00000 221 5.8321 0.00000 222 5.8537 0.00000 223 5.9049 0.00000 224 5.9331 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.670 0.000 0.001 0.000 0.000 0.004 0.001 9.670 30.901 0.001 0.007 0.002 0.002 0.015 0.003 0.000 0.001 6.936 0.001 -0.000 10.362 0.001 -0.001 0.001 0.007 0.001 6.936 0.001 0.001 10.361 0.001 0.000 0.002 -0.000 0.001 6.935 -0.001 0.001 10.360 0.000 0.002 10.362 0.001 -0.001 14.567 0.002 -0.002 0.004 0.015 0.001 10.361 0.001 0.002 14.566 0.001 0.001 0.003 -0.001 0.001 10.360 -0.002 0.001 14.564 -0.001 -0.001 0.002 0.000 0.001 0.002 0.000 0.001 0.000 0.001 0.004 0.001 0.000 0.005 0.001 0.000 0.000 0.000 -0.001 0.005 -0.001 -0.001 0.006 -0.001 0.000 0.001 0.000 0.001 0.006 0.000 0.001 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.897 -0.043 -0.007 -0.023 -0.008 0.001 0.003 0.001 0.009 0.008 -0.003 0.002 0.015 -0.043 0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.007 0.000 0.096 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.023 0.000 0.003 0.104 0.001 -0.000 -0.011 -0.000 -0.002 -0.001 0.004 0.005 -0.010 -0.008 0.000 0.005 0.001 0.114 -0.001 -0.000 -0.013 -0.004 -0.002 0.005 -0.017 0.001 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.008 -0.000 0.003 -0.001 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.013 -0.003 0.000 0.001 0.004 0.005 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 0.002 -0.000 -0.002 0.005 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.045 0.000 0.015 -0.001 -0.003 -0.010 0.001 0.000 0.001 -0.000 0.012 0.013 0.010 0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289734 Edisp (eV): -5.01982 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78303.46499 78127.70471-84640.25028 -196.96687 989.16699 375.05384 Hartree 83090.55259 83310.23873-77288.81517 -145.73512 487.46863 218.30229 E(xc) -1467.82330 -1470.63542 -1471.44190 -0.43831 2.84040 0.72470 Local ************************157618.05178 341.54124 -1351.93464 -550.59923 n-local -843.78463 -843.28916 -849.32871 1.14839 4.81683 0.40240 augment 204.28297 214.76560 216.66299 -0.04075 -8.27089 -2.79480 Kinetic 6024.73016 6170.38588 6205.11267 0.02408 -123.75095 -38.72436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.48305 -6.93519 -5.91384 -0.04530 0.32650 -0.01201 ------------------------------------------------------------------------------------- Total 2.03343 -1.81821 -3.18381 -0.51264 0.66287 2.35284 in kB 1.75527 -1.56948 -2.74827 -0.44251 0.57219 2.03098 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.445E+01 -.451E+01 0.150E+03 0.423E+01 0.435E+01 -.150E+03 0.285E+00 0.234E+00 0.763E+00 0.458E-03 -.743E-03 -.126E-01 -.445E+01 -.451E+01 0.150E+03 0.423E+01 0.435E+01 -.150E+03 0.285E+00 0.234E+00 0.763E+00 0.164E-03 0.658E-03 -.123E-01 -.131E+01 -.291E+01 -.278E+03 0.974E+00 0.313E+01 0.276E+03 0.459E+00 -.637E-01 0.203E+01 0.599E-04 -.320E-04 -.732E-02 -.131E+01 -.291E+01 -.278E+03 0.974E+00 0.313E+01 0.276E+03 0.459E+00 -.637E-01 0.203E+01 0.564E-04 -.388E-05 -.730E-02 0.509E+01 -.117E+02 -.275E+03 -.626E+01 0.122E+02 0.270E+03 0.115E+01 -.572E+00 0.493E+01 0.665E-03 -.135E-02 -.251E-01 0.722E+01 0.479E+01 0.998E+03 -.838E+01 -.599E+01 -.100E+04 0.103E+01 0.118E+01 0.514E+01 0.468E-03 0.234E-02 -.228E-01 0.509E+01 -.117E+02 -.275E+03 -.626E+01 0.122E+02 0.270E+03 0.115E+01 -.572E+00 0.493E+01 0.755E-03 -.109E-02 -.247E-01 0.722E+01 0.479E+01 0.998E+03 -.838E+01 -.599E+01 -.100E+04 0.103E+01 0.118E+01 0.514E+01 0.158E-02 0.367E-02 -.304E-01 -.142E+03 0.122E+03 -.359E+03 0.171E+03 -.146E+03 0.365E+03 -.288E+02 0.242E+02 -.537E+01 -.210E-02 0.553E-02 -.236E-01 0.214E+03 -.168E+03 0.111E+04 -.246E+03 0.199E+03 -.112E+04 0.323E+02 -.313E+02 0.136E+02 0.119E-01 -.474E-02 -.102E-01 -.142E+03 0.122E+03 -.359E+03 0.171E+03 -.146E+03 0.365E+03 -.288E+02 0.242E+02 -.537E+01 -.210E-02 0.559E-02 -.240E-01 0.214E+03 -.168E+03 0.111E+04 -.246E+03 0.199E+03 -.112E+04 0.323E+02 -.313E+02 0.136E+02 0.725E-02 0.263E-02 -.913E-02 0.909E+01 -.136E+03 -.665E+03 -.107E+02 0.160E+03 0.691E+03 0.167E+01 -.251E+02 -.262E+02 -.366E-02 -.891E-02 -.248E-01 -.137E+01 0.218E+03 0.127E+04 0.231E+01 -.255E+03 -.131E+04 -.967E+00 0.375E+02 0.372E+02 -.724E-03 0.423E-03 0.410E-02 0.909E+01 -.136E+03 -.665E+03 -.107E+02 0.160E+03 0.691E+03 0.167E+01 -.251E+02 -.262E+02 -.361E-02 -.866E-02 -.247E-01 -.137E+01 0.218E+03 0.127E+04 0.231E+01 -.255E+03 -.131E+04 -.967E+00 0.375E+02 0.372E+02 -.322E-03 0.904E-02 0.618E-02 -.529E+02 -.115E+03 0.237E+03 0.625E+02 0.135E+03 -.280E+03 -.955E+01 -.196E+02 0.435E+02 0.142E-03 0.510E-02 -.331E-01 0.717E+02 0.117E+03 0.546E+03 -.792E+02 -.132E+03 -.516E+03 0.754E+01 0.157E+02 -.305E+02 0.468E-02 0.262E-02 -.268E-01 -.529E+02 -.115E+03 0.237E+03 0.625E+02 0.135E+03 -.280E+03 -.955E+01 -.196E+02 0.435E+02 0.357E-03 0.609E-02 -.326E-01 0.717E+02 0.117E+03 0.546E+03 -.792E+02 -.132E+03 -.516E+03 0.754E+01 0.157E+02 -.305E+02 0.678E-02 0.835E-02 -.344E-01 0.198E+03 0.114E+03 -.256E+03 -.235E+03 -.137E+03 0.254E+03 0.373E+02 0.237E+02 0.175E+01 0.713E-02 -.112E-02 -.197E-01 -.270E+03 -.966E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.176E+02 0.422E+01 -.309E-02 -.321E-03 -.150E-01 0.198E+03 0.114E+03 -.256E+03 -.235E+03 -.137E+03 0.254E+03 0.373E+02 0.237E+02 0.175E+01 0.722E-02 -.110E-02 -.191E-01 -.270E+03 -.966E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.176E+02 0.422E+01 -.799E-02 -.442E-02 -.174E-01 -.921E+01 -.228E+02 0.215E+03 -.122E+02 0.213E+02 -.245E+03 0.215E+02 0.150E+01 0.302E+02 -.612E-02 0.221E-02 -.346E-01 0.312E+02 0.465E+02 0.608E+03 -.235E+02 -.536E+02 -.578E+03 -.783E+01 0.701E+01 -.293E+02 -.879E-02 -.184E-02 -.320E-01 -.921E+01 -.228E+02 0.215E+03 -.122E+02 0.213E+02 -.245E+03 0.215E+02 0.150E+01 0.302E+02 -.576E-02 0.400E-02 -.350E-01 0.312E+02 0.465E+02 0.608E+03 -.235E+02 -.536E+02 -.578E+03 -.783E+01 0.701E+01 -.293E+02 -.123E-01 0.533E-02 -.306E-01 -.310E+02 0.357E+02 0.308E+02 0.691E+02 -.493E+02 -.345E+02 -.383E+02 0.136E+02 0.397E+01 0.440E-03 -.699E-03 -.363E-01 0.433E+02 -.642E+02 0.769E+03 -.704E+02 0.746E+02 -.759E+03 0.270E+02 -.105E+02 -.104E+02 -.673E-03 0.352E-02 -.257E-01 -.310E+02 0.357E+02 0.308E+02 0.691E+02 -.493E+02 -.345E+02 -.383E+02 0.136E+02 0.397E+01 0.799E-03 -.210E-02 -.361E-01 0.433E+02 -.642E+02 0.769E+03 -.704E+02 0.746E+02 -.759E+03 0.270E+02 -.105E+02 -.104E+02 -.291E-02 -.596E-02 -.260E-01 0.605E+02 -.511E+01 0.227E+03 -.932E+02 0.212E+02 -.216E+03 0.329E+02 -.160E+02 -.114E+02 0.528E-02 -.349E-02 -.412E-01 -.495E+02 0.168E+01 0.491E+03 0.333E+02 -.262E+02 -.470E+03 0.164E+02 0.246E+02 -.207E+02 0.242E-02 0.484E-02 -.351E-01 0.605E+02 -.511E+01 0.227E+03 -.932E+02 0.212E+02 -.216E+03 0.329E+02 -.160E+02 -.114E+02 0.474E-02 -.241E-02 -.376E-01 -.495E+02 0.168E+01 0.491E+03 0.333E+02 -.262E+02 -.470E+03 0.164E+02 0.246E+02 -.207E+02 0.152E-03 0.637E-02 -.393E-01 0.161E+02 0.181E+02 -.773E+03 -.269E+02 -.216E+02 0.800E+03 0.109E+02 0.363E+01 -.269E+02 0.409E-02 0.548E-02 -.269E-01 -.410E+02 0.675E+01 -.981E+03 0.285E+02 0.390E+00 0.944E+03 0.124E+02 -.711E+01 0.363E+02 -.445E-02 0.104E-01 -.233E-01 0.161E+02 0.181E+02 -.773E+03 -.269E+02 -.216E+02 0.800E+03 0.109E+02 0.363E+01 -.269E+02 0.411E-02 0.564E-02 -.270E-01 -.410E+02 0.675E+01 -.981E+03 0.285E+02 0.390E+00 0.944E+03 0.124E+02 -.711E+01 0.363E+02 -.445E-02 0.104E-01 -.233E-01 -.970E+01 0.602E+00 -.788E+03 0.262E+02 -.212E+02 0.802E+03 -.166E+02 0.206E+02 -.136E+02 -.579E-03 0.146E-02 -.172E-01 -.517E+01 0.796E+01 -.104E+04 0.412E+02 -.140E+01 0.105E+04 -.359E+02 -.660E+01 -.664E+01 0.108E-01 -.732E-02 -.265E-01 -.970E+01 0.602E+00 -.788E+03 0.262E+02 -.212E+02 0.802E+03 -.166E+02 0.206E+02 -.136E+02 -.558E-03 0.133E-02 -.172E-01 -.517E+01 0.796E+01 -.104E+04 0.412E+02 -.140E+01 0.105E+04 -.359E+02 -.660E+01 -.664E+01 0.107E-01 -.728E-02 -.265E-01 0.380E+01 -.370E+02 -.106E+04 -.394E+01 0.434E+02 0.102E+04 0.140E+00 -.630E+01 0.418E+02 0.118E-02 0.107E-04 -.115E-01 -.146E+02 0.694E+01 -.517E+03 0.164E+02 -.907E+01 0.547E+03 -.164E+01 0.216E+01 -.292E+02 0.173E-02 0.331E-02 -.221E-01 0.380E+01 -.370E+02 -.106E+04 -.394E+01 0.434E+02 0.102E+04 0.140E+00 -.630E+01 0.418E+02 0.119E-02 -.480E-04 -.115E-01 -.146E+02 0.694E+01 -.517E+03 0.164E+02 -.907E+01 0.547E+03 -.164E+01 0.216E+01 -.292E+02 0.176E-02 0.325E-02 -.224E-01 -.172E+01 -.384E+02 -.460E+02 0.498E+00 0.433E+02 0.524E+02 0.121E+01 -.496E+01 -.648E+01 -.230E-03 -.164E-03 -.556E-02 0.482E+01 0.298E+02 0.182E+03 -.301E+01 -.338E+02 -.188E+03 -.182E+01 0.406E+01 0.585E+01 0.175E-02 -.207E-02 -.688E-02 -.172E+01 -.384E+02 -.460E+02 0.498E+00 0.433E+02 0.524E+02 0.121E+01 -.496E+01 -.648E+01 -.204E-03 -.297E-04 -.567E-02 0.482E+01 0.298E+02 0.182E+03 -.301E+01 -.338E+02 -.188E+03 -.182E+01 0.406E+01 0.585E+01 0.590E-03 -.512E-03 -.617E-02 -.604E+02 0.211E+02 0.269E+02 0.676E+02 -.251E+02 -.262E+02 -.715E+01 0.402E+01 -.630E+00 -.531E-04 -.177E-03 -.588E-02 0.393E+02 -.174E+02 0.128E+03 -.444E+02 0.222E+02 -.130E+03 0.511E+01 -.483E+01 0.175E+01 -.174E-03 -.132E-03 -.540E-02 -.604E+02 0.211E+02 0.269E+02 0.676E+02 -.251E+02 -.262E+02 -.715E+01 0.402E+01 -.630E+00 0.399E-04 0.137E-03 -.593E-02 0.393E+02 -.174E+02 0.128E+03 -.444E+02 0.222E+02 -.130E+03 0.511E+01 -.483E+01 0.175E+01 -.550E-03 0.131E-02 -.602E-02 0.499E+02 0.344E+02 0.283E+02 -.568E+02 -.388E+02 -.296E+02 0.677E+01 0.437E+01 0.131E+01 -.136E-03 -.810E-04 -.581E-02 -.383E+02 -.255E+02 0.121E+03 0.446E+02 0.293E+02 -.121E+03 -.643E+01 -.376E+01 -.333E+00 0.615E-03 0.988E-03 -.533E-02 0.499E+02 0.344E+02 0.283E+02 -.568E+02 -.388E+02 -.296E+02 0.677E+01 0.437E+01 0.131E+01 -.906E-04 -.331E-03 -.583E-02 -.383E+02 -.255E+02 0.121E+03 0.446E+02 0.293E+02 -.121E+03 -.643E+01 -.376E+01 -.333E+00 -.139E-03 -.401E-03 -.477E-02 0.261E+02 -.485E+02 -.296E+02 -.283E+02 0.557E+02 0.328E+02 0.228E+01 -.714E+01 -.321E+01 0.205E-03 0.107E-03 -.529E-02 -.128E+02 0.259E+02 0.190E+03 0.138E+02 -.316E+02 -.195E+03 -.849E+00 0.585E+01 0.467E+01 -.290E-04 -.999E-03 -.419E-02 0.261E+02 -.485E+02 -.296E+02 -.283E+02 0.557E+02 0.328E+02 0.228E+01 -.714E+01 -.321E+01 0.245E-03 -.392E-04 -.516E-02 -.128E+02 0.259E+02 0.190E+03 0.138E+02 -.316E+02 -.195E+03 -.849E+00 0.585E+01 0.467E+01 -.633E-03 -.344E-02 -.447E-02 -.585E+02 0.870E+01 0.531E+01 0.660E+02 -.971E+01 -.228E+01 -.756E+01 0.931E+00 -.322E+01 -.289E-04 -.729E-04 -.669E-02 -.707E+01 -.896E+01 0.167E+03 0.473E+01 0.996E+01 -.173E+03 0.232E+01 -.904E+00 0.625E+01 -.861E-03 0.485E-03 -.644E-02 -.585E+02 0.870E+01 0.531E+01 0.660E+02 -.971E+01 -.228E+01 -.756E+01 0.931E+00 -.322E+01 0.207E-04 0.246E-04 -.618E-02 -.707E+01 -.896E+01 0.167E+03 0.473E+01 0.996E+01 -.173E+03 0.232E+01 -.904E+00 0.625E+01 -.179E-02 0.793E-03 -.777E-02 0.887E+01 0.304E+02 0.100E+03 -.924E+01 -.344E+02 -.105E+03 0.290E+00 0.403E+01 0.507E+01 0.366E-03 -.519E-03 -.794E-02 -.555E+02 -.563E+02 0.727E+02 0.609E+02 0.622E+02 -.714E+02 -.544E+01 -.603E+01 -.153E+01 -.485E-04 0.456E-04 -.592E-02 0.887E+01 0.304E+02 0.100E+03 -.924E+01 -.344E+02 -.105E+03 0.290E+00 0.403E+01 0.507E+01 0.211E-03 -.585E-03 -.694E-02 -.555E+02 -.563E+02 0.727E+02 0.609E+02 0.622E+02 -.714E+02 -.544E+01 -.603E+01 -.153E+01 -.280E-03 -.105E-03 -.639E-02 0.205E+02 -.222E+02 -.610E+02 -.224E+02 0.265E+02 0.564E+02 0.189E+01 -.430E+01 0.471E+01 0.146E-03 0.186E-04 -.413E-02 0.321E+02 0.512E+02 -.233E+03 -.360E+02 -.559E+02 0.238E+03 0.406E+01 0.470E+01 -.530E+01 -.129E-02 -.395E-03 -.654E-03 0.205E+02 -.222E+02 -.610E+02 -.224E+02 0.265E+02 0.564E+02 0.189E+01 -.430E+01 0.471E+01 0.147E-03 0.466E-04 -.415E-02 0.321E+02 0.512E+02 -.233E+03 -.360E+02 -.559E+02 0.238E+03 0.406E+01 0.470E+01 -.530E+01 -.129E-02 -.397E-03 -.648E-03 -.375E+02 0.176E+02 -.957E+02 0.427E+02 -.204E+02 0.933E+02 -.524E+01 0.276E+01 0.241E+01 -.193E-03 0.337E-03 -.427E-02 -.778E+02 -.245E+02 -.203E+03 0.851E+02 0.268E+02 0.206E+03 -.734E+01 -.230E+01 -.279E+01 0.584E-03 0.894E-03 -.204E-02 -.375E+02 0.176E+02 -.957E+02 0.427E+02 -.204E+02 0.933E+02 -.524E+01 0.276E+01 0.241E+01 -.189E-03 0.369E-03 -.427E-02 -.778E+02 -.245E+02 -.203E+03 0.851E+02 0.268E+02 0.206E+03 -.734E+01 -.230E+01 -.279E+01 0.585E-03 0.896E-03 -.203E-02 0.306E+02 0.740E+01 -.829E+02 -.355E+02 -.958E+01 0.793E+02 0.483E+01 0.223E+01 0.371E+01 -.718E-04 -.993E-04 -.412E-02 0.729E+02 -.326E+02 -.207E+03 -.798E+02 0.358E+02 0.210E+03 0.687E+01 -.322E+01 -.315E+01 -.428E-03 0.834E-04 -.188E-02 0.306E+02 0.740E+01 -.829E+02 -.355E+02 -.958E+01 0.793E+02 0.483E+01 0.223E+01 0.371E+01 -.697E-04 -.130E-03 -.412E-02 0.729E+02 -.326E+02 -.207E+03 -.798E+02 0.358E+02 0.210E+03 0.687E+01 -.322E+01 -.315E+01 -.428E-03 0.826E-04 -.188E-02 0.283E+01 -.695E+02 -.129E+03 -.326E+01 0.778E+02 0.129E+03 0.453E+00 -.835E+01 -.160E+00 0.197E-03 -.109E-03 -.404E-02 0.122E+02 0.468E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.177E+01 0.569E+01 0.404E+01 0.370E-03 -.450E-03 -.395E-02 0.283E+01 -.695E+02 -.129E+03 -.326E+01 0.778E+02 0.129E+03 0.453E+00 -.835E+01 -.160E+00 0.200E-03 -.123E-03 -.402E-02 0.122E+02 0.468E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.177E+01 0.569E+01 0.404E+01 0.368E-03 -.444E-03 -.396E-02 0.684E+02 0.173E+01 -.230E+03 -.751E+02 -.217E+01 0.235E+03 0.657E+01 0.421E+00 -.488E+01 -.535E-03 -.316E-03 0.107E-02 0.350E+02 0.534E+01 -.242E+02 -.415E+02 -.617E+01 0.201E+02 0.643E+01 0.875E+00 0.405E+01 -.333E-03 -.220E-04 -.428E-02 0.684E+02 0.173E+01 -.230E+03 -.751E+02 -.217E+01 0.235E+03 0.657E+01 0.421E+00 -.488E+01 -.535E-03 -.322E-03 0.107E-02 0.350E+02 0.534E+01 -.242E+02 -.415E+02 -.617E+01 0.201E+02 0.643E+01 0.875E+00 0.405E+01 -.323E-03 -.310E-04 -.434E-02 -.677E+02 -.255E+01 -.230E+03 0.744E+02 0.248E+01 0.235E+03 -.661E+01 0.653E-01 -.484E+01 0.102E-02 0.159E-04 0.102E-02 -.348E+02 0.121E+01 -.217E+02 0.409E+02 -.143E+01 0.172E+02 -.606E+01 0.204E+00 0.448E+01 0.103E-04 0.315E-03 -.413E-02 -.677E+02 -.255E+01 -.230E+03 0.744E+02 0.248E+01 0.235E+03 -.661E+01 0.653E-01 -.484E+01 0.101E-02 0.214E-04 0.102E-02 -.348E+02 0.121E+01 -.217E+02 0.409E+02 -.143E+01 0.172E+02 -.606E+01 0.204E+00 0.448E+01 0.698E-05 0.328E-03 -.406E-02 ----------------------------------------------------------------------------------------------- -.413E+02 -.586E+02 -.524E+02 0.377E-12 -.227E-12 -.298E-11 0.413E+02 0.586E+02 0.537E+02 0.266E-01 0.508E-01 -.132E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04518 -0.05779 15.17571 0.074909 0.069463 -0.090274 3.56005 4.89251 15.17571 0.074909 0.069463 -0.090274 6.76723 8.96015 21.08276 0.112435 0.156658 -0.082512 3.16200 4.00986 21.08276 0.112435 0.156658 -0.082512 3.21422 8.15407 18.41521 -0.019852 -0.065067 -0.031748 4.01715 1.82906 12.44032 -0.132839 -0.003364 -0.124230 6.81945 3.20377 18.41521 -0.019852 -0.065067 -0.031748 0.41192 6.77936 12.44032 -0.132839 -0.003364 -0.124230 0.73286 2.24241 18.74093 -0.154526 0.112131 0.074129 6.58020 7.80127 12.20188 0.174063 -0.083961 -0.020119 4.33810 7.19271 18.74093 -0.154526 0.112131 0.074129 2.97496 2.85097 12.20188 0.174063 -0.083961 -0.020119 3.15119 9.19469 19.53061 0.066487 -0.375714 -0.015377 4.04002 0.78046 11.43514 -0.031879 -0.014590 -0.103003 6.75642 4.24440 19.53061 0.066487 -0.375714 -0.015377 0.43479 5.73076 11.43514 -0.031879 -0.014590 -0.103003 3.51140 8.79576 17.14174 0.039987 0.168544 -0.185441 3.72551 1.18497 13.82342 0.028075 0.015009 -0.032139 7.11664 3.84546 17.14174 0.039987 0.168544 -0.185441 0.12028 6.13526 13.82342 0.028075 0.015009 -0.032139 1.93527 7.40741 18.39999 0.143824 0.023227 0.105002 5.36917 2.48710 12.55869 -0.177597 -0.087813 0.114709 5.54050 2.45711 18.39999 0.143824 0.023227 0.105002 1.76393 7.43740 12.55869 -0.177597 -0.087813 0.114709 1.48485 0.66028 16.40455 0.025737 0.081192 0.018683 5.52457 9.16325 14.20498 -0.189308 -0.116881 0.112684 5.09009 5.61057 16.40455 0.025737 0.081192 0.018683 1.91934 4.21296 14.20498 -0.189308 -0.116881 0.112684 2.46116 4.97135 17.00216 -0.137997 -0.040034 0.219465 4.93942 4.87705 13.67923 -0.102397 -0.092611 0.171365 6.06639 0.02106 17.00216 -0.137997 -0.040034 0.219465 1.33418 9.82734 13.67923 -0.102397 -0.092611 0.171365 0.20483 7.81185 15.82059 0.185103 0.139410 -0.037258 6.50881 1.94148 14.88582 0.254705 0.030027 -0.208459 3.81006 2.86156 15.82059 0.185103 0.139410 -0.037258 2.90358 6.89178 14.88582 0.254705 0.030027 -0.208459 1.03253 0.38007 20.48739 0.077726 0.072146 0.100440 1.05225 7.74592 22.06989 -0.060870 0.059576 -0.096279 4.63776 5.33036 20.48739 0.077726 0.072146 0.100440 4.65748 2.79562 22.06989 -0.060870 0.059576 -0.096279 1.60530 5.19548 20.67375 -0.053837 -0.077983 0.099096 1.89966 2.53127 22.02995 0.059047 -0.041470 -0.018786 5.21054 0.24518 20.67375 -0.053837 -0.077983 0.099096 5.50489 7.48157 22.02995 0.059047 -0.041470 -0.018786 3.17804 5.17307 23.00746 0.005749 0.032641 0.113960 3.19011 2.77754 19.52138 0.144956 0.039305 0.014580 6.78327 0.22278 23.00746 0.005749 0.032641 0.113960 6.79534 7.72784 19.52138 0.144956 0.039305 0.014580 1.36107 1.23484 17.18372 -0.035914 -0.030379 -0.076074 5.77037 8.61900 13.40116 0.017811 0.024834 -0.112156 4.96631 6.18513 17.18372 -0.035914 -0.030379 -0.076074 2.16513 3.66871 13.40116 0.017811 0.024834 -0.112156 2.33769 0.19159 16.50447 0.026194 0.004150 0.012095 4.82510 9.83223 13.94550 0.037026 -0.016046 0.039757 5.94293 5.14188 16.50447 0.026194 0.004150 0.012095 1.21987 4.88194 13.94550 0.037026 -0.016046 0.039757 1.63487 4.46480 16.85557 -0.106918 -0.052294 -0.007699 5.80770 5.36574 13.71974 -0.073797 0.002798 -0.026277 5.24010 9.41510 16.85557 -0.106918 -0.052294 -0.007699 2.20246 0.41544 13.71974 -0.073797 0.002798 -0.026277 2.16730 5.82443 17.38277 0.023275 0.048574 -0.057022 5.06652 4.09900 13.06961 0.047063 0.161593 0.105732 5.77254 0.87414 17.38277 0.023275 0.048574 -0.057022 1.46129 9.04929 13.06961 0.047063 0.161593 0.105732 1.09979 7.69690 16.19160 0.000939 -0.051027 -0.198766 6.16473 2.09547 13.93743 -0.030171 0.071111 0.255499 4.70502 2.74660 16.19160 0.000939 -0.051027 -0.198766 2.55950 7.04576 13.93743 -0.030171 0.071111 0.255499 0.18517 7.17559 15.01819 -0.074686 -0.005321 0.187312 7.15245 2.65827 15.05155 0.038673 -0.129110 -0.151252 3.79040 2.22530 15.01819 -0.074686 -0.005321 0.187312 3.54722 7.60857 15.05155 0.038673 -0.129110 -0.151252 0.75495 1.04070 19.76188 -0.046270 -0.003768 0.032597 0.59200 7.18549 22.72946 0.156711 0.042921 -0.013117 4.36019 5.99100 19.76188 -0.046270 -0.003768 0.032597 4.19723 2.23519 22.72946 0.156711 0.042921 -0.013117 1.86930 9.83921 20.09233 -0.118089 -0.015185 0.001037 1.92133 8.01162 22.43031 -0.053076 -0.046739 0.059998 5.47453 4.88891 20.09233 -0.118089 -0.015185 0.001037 5.52657 3.06133 22.43031 -0.053076 -0.046739 0.059998 0.83846 4.85443 20.09306 -0.039586 0.040761 0.089644 1.07451 2.90147 22.39431 -0.044182 -0.050607 -0.016112 4.44369 -0.09587 20.09306 -0.039586 0.040761 0.089644 4.67975 7.85177 22.39431 -0.044182 -0.050607 -0.016112 1.54859 6.16786 20.68808 0.038039 -0.023377 -0.119638 1.62578 1.74110 21.46628 -0.014012 0.029497 0.009983 5.15383 1.21756 20.68808 0.038039 -0.023377 -0.119638 5.23102 6.69139 21.46628 -0.014012 0.029497 0.009983 2.40832 5.11848 23.60690 -0.127369 -0.024864 -0.029842 2.36066 2.66566 18.98760 -0.027018 0.043778 0.005676 6.01355 0.16818 23.60690 -0.127369 -0.024864 -0.029842 5.96590 7.61595 18.98760 -0.027018 0.043778 0.005676 0.34793 0.20770 23.60343 0.091297 -0.019098 -0.081496 0.38086 7.70388 18.92198 -0.017638 -0.002046 -0.008364 3.95317 5.15799 23.60343 0.091297 -0.019098 -0.081496 3.98609 2.75359 18.92198 -0.017638 -0.002046 -0.008364 ----------------------------------------------------------------------------------- total drift: -0.001533 -0.001539 0.006066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9373071820 eV energy without entropy= -501.8850939156 energy(sigma->0) = -501.91120055 d Force = 0.3116331E-01[ 0.269E-01, 0.355E-01] d Energy = 0.3120416E-01-0.408E-04 d Force =-0.1081421E+02[-0.108E+02,-0.109E+02] d Ewald =-0.1081439E+02 0.178E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031204 1 .order -0.031163 -0.035465 -0.026861 (g-gl).g = 0.161E+00 g.g = 0.202E+00 gl.gl = 0.433E+00 g(Force) = 0.202E+00 g(Stress)= 0.000E+00 ortho =-0.355E-02 gamma = 0.37196 trial = 0.17674 opt step = 0.70695 (harmonic = 0.72851) maximal distance =0.02221522 next E = -501.979197 (d E = -0.07309) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3660942E-02 (-0.2424927E+01) number of electron 320.0000025 magnetization augmentation part 24.3212445 magnetization free energy = -0.496913826947E+03 energy without entropy= -0.496874353946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3050063E+00 (-0.5260917E-01) number of electron 320.0000024 magnetization augmentation part 24.0693427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2321 0.2321 free energy = -0.497218833220E+03 energy without entropy= -0.497162523015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2502607E+00 (-0.3657842E-01) number of electron 320.0000025 magnetization augmentation part 24.3585162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6243 1.1024 0.1461 free energy = -0.496968572511E+03 energy without entropy= -0.496944460352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1084383E-01 (-0.2023146E-02) number of electron 320.0000024 magnetization augmentation part 24.2307114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5389 1.1312 0.1380 0.3475 free energy = -0.496957728680E+03 energy without entropy= -0.496897737663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1307241E-01 (-0.2119234E-01) number of electron 320.0000025 magnetization augmentation part 24.2496733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 1.5771 0.9684 0.1416 0.0788 free energy = -0.496970801089E+03 energy without entropy= -0.496923499024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1717191E-02 (-0.1303817E-02) number of electron 320.0000025 magnetization augmentation part 24.3548121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7882 2.1007 0.9602 0.6611 0.1387 0.0804 free energy = -0.496972518280E+03 energy without entropy= -0.496950163218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1931233E-01 (-0.3292543E-03) number of electron 320.0000025 magnetization augmentation part 24.3016446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.2483 0.8701 0.8701 0.8078 0.1388 0.0803 free energy = -0.496953205946E+03 energy without entropy= -0.496908546688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4178813E-03 (-0.1028309E-03) number of electron 320.0000025 magnetization augmentation part 24.2709010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 2.3283 0.9531 0.9531 0.5993 0.5993 0.1388 0.0803 free energy = -0.496952788065E+03 energy without entropy= -0.496899153425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1799642E-03 (-0.1224964E-04) number of electron 320.0000025 magnetization augmentation part 24.2825660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 2.3504 0.8871 0.8871 0.9496 0.9496 0.7345 0.1388 0.0803 free energy = -0.496952608100E+03 energy without entropy= -0.496901853835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4276108E-03 (-0.2332866E-05) number of electron 320.0000025 magnetization augmentation part 24.2652197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 2.5292 1.6496 1.2658 1.2658 0.9743 0.5909 0.5909 0.1388 0.0803 free energy = -0.496953035711E+03 energy without entropy= -0.496898027336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3960683E-03 (-0.1259670E-04) number of electron 320.0000025 magnetization augmentation part 24.2875153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 2.6584 1.8393 1.0612 1.0612 1.1145 0.1388 0.0803 0.6967 0.6967 0.4973 free energy = -0.496952639643E+03 energy without entropy= -0.496903266727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4612590E-05 (-0.8803701E-05) number of electron 320.0000025 magnetization augmentation part 24.2875153 magnetization free energy = -0.496952644255E+03 energy without entropy= -0.496903332158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1867 2 -41.1867 3 -44.3870 4 -44.3870 5 -99.2241 6 -96.3107 7 -99.2242 8 -96.3099 9 -79.0811 10 -76.1049 11 -79.0811 12 -76.1048 13 -79.1224 14 -75.8919 15 -79.1224 16 -75.8918 17 -78.5116 18 -76.3275 19 -78.5117 20 -76.3268 21 -78.8298 22 -76.3160 23 -78.8298 24 -76.3159 25 -78.1232 26 -76.7910 27 -78.1232 28 -76.7911 29 -78.0486 30 -76.5990 31 -78.0486 32 -76.5988 33 -77.1889 34 -77.3351 35 -77.1890 36 -77.3348 37 -80.0306 38 -81.6877 39 -80.0306 40 -81.6877 41 -79.9778 42 -80.9490 43 -79.9778 44 -80.9490 45 -81.6563 46 -79.4516 47 -81.6563 48 -79.4515 49 -42.1050 50 -39.8244 51 -42.1050 52 -39.8243 53 -41.7368 54 -40.0368 55 -41.7368 56 -40.0369 57 -41.7087 58 -39.8461 59 -41.7087 60 -39.8460 61 -41.8600 62 -39.8755 63 -41.8601 64 -39.8756 65 -41.3650 66 -40.0490 67 -41.3652 68 -40.0490 69 -39.8782 70 -41.3539 71 -39.8783 72 -41.3537 73 -42.8887 74 -45.2987 75 -42.8887 76 -45.2987 77 -42.9047 78 -45.4341 79 -42.9047 80 -45.4341 81 -42.5826 82 -44.9267 83 -42.5826 84 -44.9267 85 -43.9292 86 -43.8101 87 -43.9292 88 -43.8101 89 -45.3926 90 -42.6973 91 -45.3926 92 -42.6973 93 -45.3692 94 -42.5762 95 -45.3692 96 -42.5763 E-fermi : -2.2394 XC(G=0): -4.4040 alpha+bet : -3.1374 Fermi energy: -2.2394216520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6354 2.00000 2 -27.6213 2.00000 3 -26.3854 2.00000 4 -26.3388 2.00000 5 -26.2567 2.00000 6 -26.2153 2.00000 7 -25.5440 2.00000 8 -25.5396 2.00000 9 -24.7542 2.00000 10 -24.7409 2.00000 11 -24.7388 2.00000 12 -24.6479 2.00000 13 -24.5225 2.00000 14 -24.5076 2.00000 15 -24.0429 2.00000 16 -24.0337 2.00000 17 -23.5432 2.00000 18 -23.5305 2.00000 19 -23.4221 2.00000 20 -23.3944 2.00000 21 -23.3524 2.00000 22 -23.3106 2.00000 23 -22.8649 2.00000 24 -22.8117 2.00000 25 -22.7374 2.00000 26 -22.7272 2.00000 27 -22.0256 2.00000 28 -22.0104 2.00000 29 -21.8415 2.00000 30 -21.8337 2.00000 31 -21.4750 2.00000 32 -21.3673 2.00000 33 -21.2350 2.00000 34 -21.1733 2.00000 35 -20.6663 2.00000 36 -20.6556 2.00000 37 -20.5835 2.00000 38 -20.5527 2.00000 39 -20.3868 2.00000 40 -20.2784 2.00000 41 -14.3206 2.00000 42 -14.3076 2.00000 43 -14.0599 2.00000 44 -14.0463 2.00000 45 -14.0152 2.00000 46 -13.7168 2.00000 47 -13.3568 2.00000 48 -13.3451 2.00000 49 -12.8791 2.00000 50 -12.7586 2.00000 51 -12.6393 2.00000 52 -12.4470 2.00000 53 -12.3107 2.00000 54 -12.0671 2.00000 55 -11.6352 2.00000 56 -11.3858 2.00000 57 -11.2676 2.00000 58 -11.1598 2.00000 59 -11.0567 2.00000 60 -10.9736 2.00000 61 -10.8567 2.00000 62 -10.8398 2.00000 63 -10.7794 2.00000 64 -10.7467 2.00000 65 -10.6880 2.00000 66 -10.6584 2.00000 67 -10.6300 2.00000 68 -10.3407 2.00000 69 -10.2988 2.00000 70 -10.2318 2.00000 71 -10.0924 2.00000 72 -9.9605 2.00000 73 -9.8794 2.00000 74 -9.8783 2.00000 75 -9.8263 2.00000 76 -9.7512 2.00000 77 -9.6284 2.00000 78 -9.5652 2.00000 79 -9.5327 2.00000 80 -9.4832 2.00000 81 -9.4222 2.00000 82 -9.2841 2.00000 83 -9.2141 2.00000 84 -9.0194 2.00000 85 -8.9168 2.00000 86 -8.8317 2.00000 87 -8.7675 2.00000 88 -8.7349 2.00000 89 -8.3291 2.00000 90 -8.3021 2.00000 91 -8.2332 2.00000 92 -8.1211 2.00000 93 -8.1208 2.00000 94 -8.0532 2.00000 95 -7.9432 2.00000 96 -7.9082 2.00000 97 -7.8772 2.00000 98 -7.7519 2.00000 99 -7.7207 2.00000 100 -7.6608 2.00000 101 -7.4983 2.00000 102 -7.4592 2.00000 103 -7.4360 2.00000 104 -7.3138 2.00000 105 -7.3045 2.00000 106 -7.3037 2.00000 107 -7.2404 2.00000 108 -7.2188 2.00000 109 -7.1920 2.00000 110 -7.0733 2.00000 111 -7.0335 2.00000 112 -6.9520 2.00000 113 -6.9186 2.00000 114 -6.8645 2.00000 115 -6.8364 2.00000 116 -6.7978 2.00000 117 -6.7770 2.00000 118 -6.7301 2.00000 119 -6.5640 2.00000 120 -6.4980 2.00000 121 -6.4604 2.00000 122 -6.4124 2.00000 123 -6.3794 2.00000 124 -6.3371 2.00000 125 -6.0379 2.00000 126 -5.9124 2.00000 127 -5.4304 2.00000 128 -5.4212 2.00000 129 -5.2246 2.00000 130 -5.2210 2.00000 131 -5.1296 2.00000 132 -5.1246 2.00000 133 -5.0589 2.00000 134 -5.0276 2.00000 135 -4.9770 2.00000 136 -4.9716 2.00000 137 -4.8135 2.00000 138 -4.6354 2.00000 139 -4.6196 2.00000 140 -4.5917 2.00000 141 -4.5523 2.00000 142 -4.4241 2.00000 143 -4.2632 2.00000 144 -4.2461 2.00000 145 -4.1589 2.00000 146 -4.1565 2.00000 147 -4.1032 2.00000 148 -4.1000 2.00000 149 -4.0123 2.00000 150 -3.9875 2.00000 151 -3.9241 2.00000 152 -3.9075 2.00000 153 -3.4936 2.00000 154 -3.4672 2.00000 155 -2.6550 2.00000 156 -2.5970 2.00000 157 -2.5736 2.00000 158 -2.4630 2.00000 159 -2.3949 1.99999 160 -2.2782 1.72753 161 -2.2579 1.39972 162 -1.3566 0.00000 163 -1.0633 0.00000 164 -0.3118 0.00000 165 0.1143 0.00000 166 0.5782 0.00000 167 0.9627 0.00000 168 1.0412 0.00000 169 1.2298 0.00000 170 1.3746 0.00000 171 1.4361 0.00000 172 2.0178 0.00000 173 2.0476 0.00000 174 2.3498 0.00000 175 2.3626 0.00000 176 2.6127 0.00000 177 2.6139 0.00000 178 2.6919 0.00000 179 3.0130 0.00000 180 3.0748 0.00000 181 3.2860 0.00000 182 3.2872 0.00000 183 3.3303 0.00000 184 3.5643 0.00000 185 3.5962 0.00000 186 3.6335 0.00000 187 3.6663 0.00000 188 3.7260 0.00000 189 3.8976 0.00000 190 3.8988 0.00000 191 4.0307 0.00000 192 4.0598 0.00000 193 4.0678 0.00000 194 4.1812 0.00000 195 4.2700 0.00000 196 4.3102 0.00000 197 4.3168 0.00000 198 4.4519 0.00000 199 4.4679 0.00000 200 4.5667 0.00000 201 4.5814 0.00000 202 4.6684 0.00000 203 4.8138 0.00000 204 4.9578 0.00000 205 4.9800 0.00000 206 5.0322 0.00000 207 5.0411 0.00000 208 5.0699 0.00000 209 5.2171 0.00000 210 5.2260 0.00000 211 5.2694 0.00000 212 5.3680 0.00000 213 5.3910 0.00000 214 5.5313 0.00000 215 5.5640 0.00000 216 5.5992 0.00000 217 5.6570 0.00000 218 5.6838 0.00000 219 5.6980 0.00000 220 5.7242 0.00000 221 5.8107 0.00000 222 5.8819 0.00000 223 5.9569 0.00000 224 6.0164 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6295 2.00000 2 -27.6225 2.00000 3 -26.3747 2.00000 4 -26.3518 2.00000 5 -26.2443 2.00000 6 -26.2241 2.00000 7 -25.5443 2.00000 8 -25.5421 2.00000 9 -24.7506 2.00000 10 -24.7440 2.00000 11 -24.6931 2.00000 12 -24.6284 2.00000 13 -24.5744 2.00000 14 -24.5505 2.00000 15 -24.0913 2.00000 16 -24.0880 2.00000 17 -23.4816 2.00000 18 -23.4812 2.00000 19 -23.4173 2.00000 20 -23.4030 2.00000 21 -23.3118 2.00000 22 -23.2913 2.00000 23 -22.8902 2.00000 24 -22.8662 2.00000 25 -22.7050 2.00000 26 -22.6958 2.00000 27 -22.0213 2.00000 28 -22.0134 2.00000 29 -21.8447 2.00000 30 -21.8405 2.00000 31 -21.4400 2.00000 32 -21.3823 2.00000 33 -21.2266 2.00000 34 -21.2005 2.00000 35 -20.6526 2.00000 36 -20.6507 2.00000 37 -20.5970 2.00000 38 -20.5767 2.00000 39 -20.3457 2.00000 40 -20.2938 2.00000 41 -14.3014 2.00000 42 -14.2937 2.00000 43 -14.1073 2.00000 44 -14.0518 2.00000 45 -14.0202 2.00000 46 -13.9606 2.00000 47 -13.3613 2.00000 48 -13.3544 2.00000 49 -12.9013 2.00000 50 -12.8040 2.00000 51 -12.6366 2.00000 52 -12.5097 2.00000 53 -12.1847 2.00000 54 -11.8609 2.00000 55 -11.5252 2.00000 56 -11.3960 2.00000 57 -11.2907 2.00000 58 -11.2880 2.00000 59 -10.9764 2.00000 60 -10.9621 2.00000 61 -10.8583 2.00000 62 -10.8211 2.00000 63 -10.7711 2.00000 64 -10.7305 2.00000 65 -10.6080 2.00000 66 -10.6076 2.00000 67 -10.4778 2.00000 68 -10.4094 2.00000 69 -10.2892 2.00000 70 -10.2816 2.00000 71 -10.0874 2.00000 72 -10.0126 2.00000 73 -9.8366 2.00000 74 -9.8144 2.00000 75 -9.7208 2.00000 76 -9.7118 2.00000 77 -9.6779 2.00000 78 -9.6327 2.00000 79 -9.5695 2.00000 80 -9.5635 2.00000 81 -9.3455 2.00000 82 -9.2179 2.00000 83 -9.1396 2.00000 84 -8.9872 2.00000 85 -8.9671 2.00000 86 -8.9268 2.00000 87 -8.7713 2.00000 88 -8.7632 2.00000 89 -8.3396 2.00000 90 -8.3211 2.00000 91 -8.1907 2.00000 92 -8.1460 2.00000 93 -8.0933 2.00000 94 -8.0615 2.00000 95 -7.9657 2.00000 96 -7.9073 2.00000 97 -7.8542 2.00000 98 -7.7938 2.00000 99 -7.7209 2.00000 100 -7.7078 2.00000 101 -7.6048 2.00000 102 -7.5853 2.00000 103 -7.3850 2.00000 104 -7.3478 2.00000 105 -7.3368 2.00000 106 -7.3104 2.00000 107 -7.1982 2.00000 108 -7.1614 2.00000 109 -7.1348 2.00000 110 -7.0886 2.00000 111 -7.0451 2.00000 112 -7.0113 2.00000 113 -6.8659 2.00000 114 -6.8513 2.00000 115 -6.8365 2.00000 116 -6.8117 2.00000 117 -6.7565 2.00000 118 -6.7295 2.00000 119 -6.5194 2.00000 120 -6.4954 2.00000 121 -6.4700 2.00000 122 -6.4390 2.00000 123 -6.3669 2.00000 124 -6.3665 2.00000 125 -6.0080 2.00000 126 -5.9252 2.00000 127 -5.5432 2.00000 128 -5.5428 2.00000 129 -5.3217 2.00000 130 -5.2598 2.00000 131 -5.1371 2.00000 132 -5.1087 2.00000 133 -5.0629 2.00000 134 -5.0010 2.00000 135 -4.9493 2.00000 136 -4.9102 2.00000 137 -4.7568 2.00000 138 -4.6889 2.00000 139 -4.6501 2.00000 140 -4.6420 2.00000 141 -4.5398 2.00000 142 -4.4752 2.00000 143 -4.3108 2.00000 144 -4.2773 2.00000 145 -4.1572 2.00000 146 -4.1549 2.00000 147 -4.0761 2.00000 148 -4.0728 2.00000 149 -3.9989 2.00000 150 -3.9839 2.00000 151 -3.8815 2.00000 152 -3.8782 2.00000 153 -3.4919 2.00000 154 -3.4742 2.00000 155 -2.6334 2.00000 156 -2.5914 2.00000 157 -2.4394 2.00000 158 -2.4059 2.00000 159 -2.2818 1.76896 160 -2.2718 1.64055 161 -2.2225 0.63285 162 -1.3512 0.00000 163 -0.9644 0.00000 164 -0.4689 0.00000 165 -0.3010 0.00000 166 0.2501 0.00000 167 0.5183 0.00000 168 1.1107 0.00000 169 1.5350 0.00000 170 1.6574 0.00000 171 1.9337 0.00000 172 1.9386 0.00000 173 2.4557 0.00000 174 2.5070 0.00000 175 2.5375 0.00000 176 2.6740 0.00000 177 2.7801 0.00000 178 2.8535 0.00000 179 2.9660 0.00000 180 3.0105 0.00000 181 3.2125 0.00000 182 3.2174 0.00000 183 3.4907 0.00000 184 3.5311 0.00000 185 3.5707 0.00000 186 3.6667 0.00000 187 3.7221 0.00000 188 3.8068 0.00000 189 3.8549 0.00000 190 3.8704 0.00000 191 3.9844 0.00000 192 4.0751 0.00000 193 4.0961 0.00000 194 4.1963 0.00000 195 4.1963 0.00000 196 4.2511 0.00000 197 4.3487 0.00000 198 4.4317 0.00000 199 4.4803 0.00000 200 4.5580 0.00000 201 4.5685 0.00000 202 4.6223 0.00000 203 4.6459 0.00000 204 4.7764 0.00000 205 4.7977 0.00000 206 4.8461 0.00000 207 4.9343 0.00000 208 5.0561 0.00000 209 5.1892 0.00000 210 5.1898 0.00000 211 5.3043 0.00000 212 5.3115 0.00000 213 5.3377 0.00000 214 5.4582 0.00000 215 5.5571 0.00000 216 5.5789 0.00000 217 5.5949 0.00000 218 5.6594 0.00000 219 5.7374 0.00000 220 5.7796 0.00000 221 5.8183 0.00000 222 5.9193 0.00000 223 5.9299 0.00000 224 6.0462 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6284 2.00000 2 -27.6284 2.00000 3 -26.3658 2.00000 4 -26.3658 2.00000 5 -26.2324 2.00000 6 -26.2324 2.00000 7 -25.5419 2.00000 8 -25.5419 2.00000 9 -24.7477 2.00000 10 -24.7474 2.00000 11 -24.6955 2.00000 12 -24.6955 2.00000 13 -24.5133 2.00000 14 -24.5133 2.00000 15 -24.0385 2.00000 16 -24.0385 2.00000 17 -23.5304 2.00000 18 -23.5304 2.00000 19 -23.4332 2.00000 20 -23.4332 2.00000 21 -23.3102 2.00000 22 -23.3102 2.00000 23 -22.8404 2.00000 24 -22.8404 2.00000 25 -22.7325 2.00000 26 -22.7325 2.00000 27 -22.0186 2.00000 28 -22.0184 2.00000 29 -21.8377 2.00000 30 -21.8375 2.00000 31 -21.4207 2.00000 32 -21.4207 2.00000 33 -21.2076 2.00000 34 -21.2075 2.00000 35 -20.6601 2.00000 36 -20.6600 2.00000 37 -20.5682 2.00000 38 -20.5681 2.00000 39 -20.3299 2.00000 40 -20.3296 2.00000 41 -14.3118 2.00000 42 -14.3118 2.00000 43 -14.0396 2.00000 44 -14.0396 2.00000 45 -13.9063 2.00000 46 -13.9062 2.00000 47 -13.3497 2.00000 48 -13.3497 2.00000 49 -12.8081 2.00000 50 -12.8081 2.00000 51 -12.4895 2.00000 52 -12.4895 2.00000 53 -12.2546 2.00000 54 -12.2546 2.00000 55 -11.4911 2.00000 56 -11.4911 2.00000 57 -11.1569 2.00000 58 -11.1569 2.00000 59 -11.0579 2.00000 60 -11.0579 2.00000 61 -10.8334 2.00000 62 -10.8333 2.00000 63 -10.7917 2.00000 64 -10.7915 2.00000 65 -10.7494 2.00000 66 -10.7494 2.00000 67 -10.3982 2.00000 68 -10.3982 2.00000 69 -10.2605 2.00000 70 -10.2605 2.00000 71 -10.1275 2.00000 72 -10.1275 2.00000 73 -9.8518 2.00000 74 -9.8516 2.00000 75 -9.6684 2.00000 76 -9.6684 2.00000 77 -9.6146 2.00000 78 -9.6146 2.00000 79 -9.5017 2.00000 80 -9.5017 2.00000 81 -9.3544 2.00000 82 -9.3544 2.00000 83 -9.1355 2.00000 84 -9.1355 2.00000 85 -8.9720 2.00000 86 -8.9720 2.00000 87 -8.7524 2.00000 88 -8.7524 2.00000 89 -8.3090 2.00000 90 -8.3090 2.00000 91 -8.1271 2.00000 92 -8.1271 2.00000 93 -7.9939 2.00000 94 -7.9938 2.00000 95 -7.9390 2.00000 96 -7.9389 2.00000 97 -7.7511 2.00000 98 -7.7511 2.00000 99 -7.6732 2.00000 100 -7.6731 2.00000 101 -7.6156 2.00000 102 -7.6156 2.00000 103 -7.3992 2.00000 104 -7.3992 2.00000 105 -7.2862 2.00000 106 -7.2861 2.00000 107 -7.2041 2.00000 108 -7.2040 2.00000 109 -7.1838 2.00000 110 -7.1837 2.00000 111 -7.0399 2.00000 112 -7.0399 2.00000 113 -6.8651 2.00000 114 -6.8651 2.00000 115 -6.8241 2.00000 116 -6.8241 2.00000 117 -6.7206 2.00000 118 -6.7206 2.00000 119 -6.5576 2.00000 120 -6.5576 2.00000 121 -6.4357 2.00000 122 -6.4357 2.00000 123 -6.3000 2.00000 124 -6.2999 2.00000 125 -5.9903 2.00000 126 -5.9902 2.00000 127 -5.4274 2.00000 128 -5.4274 2.00000 129 -5.2210 2.00000 130 -5.2210 2.00000 131 -5.1283 2.00000 132 -5.1282 2.00000 133 -5.0424 2.00000 134 -5.0423 2.00000 135 -5.0178 2.00000 136 -5.0178 2.00000 137 -4.6612 2.00000 138 -4.6612 2.00000 139 -4.5400 2.00000 140 -4.5400 2.00000 141 -4.5321 2.00000 142 -4.5320 2.00000 143 -4.3227 2.00000 144 -4.3226 2.00000 145 -4.1522 2.00000 146 -4.1522 2.00000 147 -4.0871 2.00000 148 -4.0870 2.00000 149 -4.0026 2.00000 150 -4.0025 2.00000 151 -3.9134 2.00000 152 -3.9133 2.00000 153 -3.4806 2.00000 154 -3.4806 2.00000 155 -2.6096 2.00000 156 -2.6095 2.00000 157 -2.4285 2.00000 158 -2.4283 2.00000 159 -2.2723 1.64707 160 -2.2722 1.64654 161 -2.2072 0.36175 162 -2.2072 0.36173 163 -0.2777 0.00000 164 -0.2777 0.00000 165 0.3586 0.00000 166 0.3586 0.00000 167 0.8227 0.00000 168 0.8227 0.00000 169 1.1431 0.00000 170 1.1431 0.00000 171 1.6005 0.00000 172 1.6005 0.00000 173 2.3269 0.00000 174 2.3269 0.00000 175 2.4148 0.00000 176 2.4148 0.00000 177 2.9554 0.00000 178 2.9555 0.00000 179 3.1228 0.00000 180 3.1229 0.00000 181 3.3400 0.00000 182 3.3400 0.00000 183 3.3862 0.00000 184 3.3862 0.00000 185 3.5669 0.00000 186 3.5669 0.00000 187 3.7433 0.00000 188 3.7433 0.00000 189 3.8260 0.00000 190 3.8260 0.00000 191 3.9950 0.00000 192 3.9950 0.00000 193 4.1506 0.00000 194 4.1506 0.00000 195 4.2888 0.00000 196 4.2888 0.00000 197 4.3859 0.00000 198 4.3860 0.00000 199 4.5250 0.00000 200 4.5250 0.00000 201 4.6178 0.00000 202 4.6180 0.00000 203 4.8606 0.00000 204 4.8606 0.00000 205 4.9700 0.00000 206 4.9700 0.00000 207 5.1008 0.00000 208 5.1009 0.00000 209 5.1879 0.00000 210 5.1879 0.00000 211 5.2900 0.00000 212 5.2900 0.00000 213 5.3934 0.00000 214 5.3934 0.00000 215 5.4694 0.00000 216 5.4694 0.00000 217 5.5117 0.00000 218 5.5117 0.00000 219 5.7333 0.00000 220 5.7334 0.00000 221 5.8402 0.00000 222 5.8403 0.00000 223 5.9244 0.00000 224 5.9245 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6286 2.00000 2 -27.6234 2.00000 3 -26.3758 2.00000 4 -26.3491 2.00000 5 -26.2510 2.00000 6 -26.2192 2.00000 7 -25.5437 2.00000 8 -25.5430 2.00000 9 -24.7475 2.00000 10 -24.7471 2.00000 11 -24.6914 2.00000 12 -24.6407 2.00000 13 -24.5577 2.00000 14 -24.5530 2.00000 15 -24.1021 2.00000 16 -24.0800 2.00000 17 -23.4949 2.00000 18 -23.4606 2.00000 19 -23.4403 2.00000 20 -23.3911 2.00000 21 -23.3182 2.00000 22 -23.2810 2.00000 23 -22.8801 2.00000 24 -22.8757 2.00000 25 -22.7037 2.00000 26 -22.6982 2.00000 27 -22.0178 2.00000 28 -22.0172 2.00000 29 -21.8435 2.00000 30 -21.8433 2.00000 31 -21.4313 2.00000 32 -21.3824 2.00000 33 -21.2436 2.00000 34 -21.1892 2.00000 35 -20.6577 2.00000 36 -20.6466 2.00000 37 -20.5918 2.00000 38 -20.5854 2.00000 39 -20.3311 2.00000 40 -20.3045 2.00000 41 -14.3011 2.00000 42 -14.2969 2.00000 43 -14.1258 2.00000 44 -14.0436 2.00000 45 -14.0385 2.00000 46 -13.9217 2.00000 47 -13.3731 2.00000 48 -13.3456 2.00000 49 -12.8620 2.00000 50 -12.8343 2.00000 51 -12.6199 2.00000 52 -12.5797 2.00000 53 -12.1558 2.00000 54 -11.8340 2.00000 55 -11.4583 2.00000 56 -11.4430 2.00000 57 -11.2401 2.00000 58 -11.1934 2.00000 59 -11.1676 2.00000 60 -11.0191 2.00000 61 -10.8471 2.00000 62 -10.8410 2.00000 63 -10.8287 2.00000 64 -10.7530 2.00000 65 -10.6270 2.00000 66 -10.5142 2.00000 67 -10.4233 2.00000 68 -10.3691 2.00000 69 -10.3494 2.00000 70 -10.1994 2.00000 71 -10.1032 2.00000 72 -10.0291 2.00000 73 -9.8347 2.00000 74 -9.8258 2.00000 75 -9.7685 2.00000 76 -9.6750 2.00000 77 -9.6498 2.00000 78 -9.6325 2.00000 79 -9.5937 2.00000 80 -9.3870 2.00000 81 -9.2785 2.00000 82 -9.2528 2.00000 83 -9.2193 2.00000 84 -9.0981 2.00000 85 -9.0347 2.00000 86 -9.0091 2.00000 87 -8.8127 2.00000 88 -8.6896 2.00000 89 -8.3453 2.00000 90 -8.2994 2.00000 91 -8.2027 2.00000 92 -8.0587 2.00000 93 -7.9940 2.00000 94 -7.9790 2.00000 95 -7.9756 2.00000 96 -7.9559 2.00000 97 -7.8081 2.00000 98 -7.8062 2.00000 99 -7.7255 2.00000 100 -7.7003 2.00000 101 -7.5805 2.00000 102 -7.5678 2.00000 103 -7.4681 2.00000 104 -7.4344 2.00000 105 -7.3031 2.00000 106 -7.3010 2.00000 107 -7.2317 2.00000 108 -7.2204 2.00000 109 -7.1134 2.00000 110 -7.1111 2.00000 111 -6.9933 2.00000 112 -6.9932 2.00000 113 -6.9156 2.00000 114 -6.8738 2.00000 115 -6.8585 2.00000 116 -6.8117 2.00000 117 -6.7307 2.00000 118 -6.7147 2.00000 119 -6.5894 2.00000 120 -6.5371 2.00000 121 -6.4748 2.00000 122 -6.4430 2.00000 123 -6.2996 2.00000 124 -6.2369 2.00000 125 -6.0241 2.00000 126 -5.9849 2.00000 127 -5.5549 2.00000 128 -5.5326 2.00000 129 -5.2767 2.00000 130 -5.2656 2.00000 131 -5.1794 2.00000 132 -5.1177 2.00000 133 -5.0628 2.00000 134 -4.9782 2.00000 135 -4.9424 2.00000 136 -4.9117 2.00000 137 -4.7454 2.00000 138 -4.7249 2.00000 139 -4.5959 2.00000 140 -4.5868 2.00000 141 -4.5292 2.00000 142 -4.5080 2.00000 143 -4.4065 2.00000 144 -4.2261 2.00000 145 -4.1808 2.00000 146 -4.1547 2.00000 147 -4.0800 2.00000 148 -4.0639 2.00000 149 -3.9872 2.00000 150 -3.9843 2.00000 151 -3.9021 2.00000 152 -3.8695 2.00000 153 -3.4882 2.00000 154 -3.4730 2.00000 155 -2.6413 2.00000 156 -2.5950 2.00000 157 -2.4370 2.00000 158 -2.3985 1.99999 159 -2.2761 1.69996 160 -2.2750 1.68553 161 -1.8819 0.00000 162 -1.8575 0.00000 163 -0.9035 0.00000 164 -0.7940 0.00000 165 0.1994 0.00000 166 0.2591 0.00000 167 0.9928 0.00000 168 1.0702 0.00000 169 1.5918 0.00000 170 1.6498 0.00000 171 1.8640 0.00000 172 1.9216 0.00000 173 2.0159 0.00000 174 2.1283 0.00000 175 2.4408 0.00000 176 2.5205 0.00000 177 2.6781 0.00000 178 2.8050 0.00000 179 2.9042 0.00000 180 2.9807 0.00000 181 3.3361 0.00000 182 3.3447 0.00000 183 3.4683 0.00000 184 3.4978 0.00000 185 3.6436 0.00000 186 3.7640 0.00000 187 3.7924 0.00000 188 3.8241 0.00000 189 3.8612 0.00000 190 3.9094 0.00000 191 3.9817 0.00000 192 4.0382 0.00000 193 4.1240 0.00000 194 4.1278 0.00000 195 4.2890 0.00000 196 4.4251 0.00000 197 4.4418 0.00000 198 4.4658 0.00000 199 4.5460 0.00000 200 4.5707 0.00000 201 4.6449 0.00000 202 4.7444 0.00000 203 4.7461 0.00000 204 4.7668 0.00000 205 4.8826 0.00000 206 4.9446 0.00000 207 5.0034 0.00000 208 5.1050 0.00000 209 5.2228 0.00000 210 5.2522 0.00000 211 5.2882 0.00000 212 5.3223 0.00000 213 5.3897 0.00000 214 5.4427 0.00000 215 5.4625 0.00000 216 5.5802 0.00000 217 5.5877 0.00000 218 5.6356 0.00000 219 5.6724 0.00000 220 5.6976 0.00000 221 5.8415 0.00000 222 5.8521 0.00000 223 5.9038 0.00000 224 5.9349 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.669 0.000 0.001 0.000 0.001 0.004 0.001 9.669 30.895 0.001 0.007 0.002 0.002 0.014 0.004 0.000 0.001 6.938 0.001 -0.000 10.363 0.001 -0.001 0.001 0.007 0.001 6.938 0.001 0.001 10.363 0.001 0.000 0.002 -0.000 0.001 6.937 -0.001 0.001 10.361 0.001 0.002 10.363 0.001 -0.001 14.567 0.002 -0.002 0.004 0.014 0.001 10.363 0.001 0.002 14.566 0.002 0.001 0.004 -0.001 0.001 10.361 -0.002 0.002 14.564 -0.001 -0.001 0.002 0.000 0.001 0.002 0.000 0.001 0.000 0.001 0.004 0.001 0.000 0.005 0.001 0.000 0.000 0.000 -0.001 0.005 -0.001 -0.001 0.005 -0.001 0.000 0.001 0.000 0.001 0.006 0.000 0.001 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.898 -0.043 -0.007 -0.024 -0.006 0.001 0.003 0.001 0.009 0.007 -0.003 -0.000 0.016 -0.043 0.002 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.007 -0.000 0.096 0.003 0.005 -0.010 -0.000 -0.001 -0.006 0.004 0.001 -0.002 -0.003 -0.024 0.000 0.003 0.104 -0.000 -0.000 -0.011 0.000 -0.002 -0.000 0.004 0.005 -0.011 -0.006 0.000 0.005 -0.000 0.115 -0.001 0.000 -0.013 -0.004 -0.002 0.005 -0.017 0.001 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 0.001 -0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.007 -0.000 0.004 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.012 -0.003 -0.000 0.001 0.004 0.005 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 -0.000 0.000 -0.002 0.005 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.045 -0.000 0.016 -0.001 -0.003 -0.011 0.001 0.000 0.001 -0.000 0.012 0.012 0.010 -0.000 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289728 Edisp (eV): -5.02831 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78352.05690 78159.52785-84688.85229 -193.71117 981.68110 372.53264 Hartree 83136.12876 83351.39422-77329.89793 -145.06337 485.43607 218.27628 E(xc) -1467.91501 -1470.79605 -1471.65169 -0.40892 2.79146 0.72188 Local ************************157703.47997 338.94620 -1345.85152 -549.65768 n-local -843.93397 -843.38808 -849.86285 1.16276 5.01185 0.40383 augment 204.15202 214.89797 216.92049 -0.17247 -7.97485 -2.63972 Kinetic 6022.09949 6172.01656 6209.48764 -1.68960 -120.16561 -36.94916 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.45429 -6.93568 -5.93369 -0.05097 0.31793 -0.01743 ------------------------------------------------------------------------------------- Total 3.80028 0.12830 -3.57170 -0.98754 1.24641 2.67064 in kB 3.28041 0.11075 -3.08310 -0.85245 1.07591 2.30530 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.413E+01 -.441E+01 0.150E+03 0.392E+01 0.424E+01 -.151E+03 0.222E+00 0.219E+00 0.783E+00 0.144E-03 0.150E-02 0.650E-01 -.413E+01 -.441E+01 0.150E+03 0.392E+01 0.424E+01 -.151E+03 0.222E+00 0.219E+00 0.783E+00 0.238E-06 0.219E-02 0.651E-01 -.119E+01 -.347E+01 -.277E+03 0.841E+00 0.364E+01 0.275E+03 0.465E+00 -.309E-01 0.206E+01 0.265E-03 -.159E-03 0.589E-01 -.119E+01 -.347E+01 -.277E+03 0.841E+00 0.364E+01 0.275E+03 0.465E+00 -.309E-01 0.206E+01 0.263E-03 -.128E-03 0.590E-01 0.542E+01 -.136E+02 -.270E+03 -.663E+01 0.141E+02 0.265E+03 0.123E+01 -.273E+00 0.443E+01 0.313E-03 0.103E-02 0.211E+00 0.789E+01 0.559E+01 0.999E+03 -.901E+01 -.679E+01 -.100E+04 0.102E+01 0.119E+01 0.545E+01 -.114E-01 -.498E-02 0.121E+00 0.542E+01 -.136E+02 -.270E+03 -.663E+01 0.141E+02 0.265E+03 0.123E+01 -.273E+00 0.443E+01 0.385E-03 0.126E-02 0.211E+00 0.789E+01 0.559E+01 0.999E+03 -.901E+01 -.679E+01 -.100E+04 0.102E+01 0.119E+01 0.545E+01 -.107E-01 -.480E-02 0.120E+00 -.145E+03 0.122E+03 -.359E+03 0.174E+03 -.146E+03 0.364E+03 -.291E+02 0.241E+02 -.557E+01 0.782E-03 -.164E-02 0.210E+00 0.213E+03 -.169E+03 0.110E+04 -.245E+03 0.200E+03 -.112E+04 0.322E+02 -.315E+02 0.133E+02 -.454E-01 0.445E-01 0.295E-01 -.145E+03 0.122E+03 -.359E+03 0.174E+03 -.146E+03 0.364E+03 -.291E+02 0.241E+02 -.557E+01 0.780E-03 -.161E-02 0.210E+00 0.213E+03 -.169E+03 0.110E+04 -.245E+03 0.200E+03 -.112E+04 0.322E+02 -.315E+02 0.133E+02 -.503E-01 0.494E-01 0.296E-01 0.976E+01 -.136E+03 -.667E+03 -.118E+02 0.161E+03 0.693E+03 0.215E+01 -.248E+02 -.264E+02 0.210E-03 0.750E-03 0.212E+00 -.386E+00 0.218E+03 0.127E+04 0.118E+01 -.256E+03 -.131E+04 -.829E+00 0.379E+02 0.370E+02 -.291E-02 -.554E-01 -.721E-01 0.976E+01 -.136E+03 -.667E+03 -.118E+02 0.161E+03 0.693E+03 0.215E+01 -.248E+02 -.264E+02 0.226E-03 0.100E-02 0.212E+00 -.386E+00 0.218E+03 0.127E+04 0.118E+01 -.256E+03 -.131E+04 -.829E+00 0.379E+02 0.370E+02 -.277E-02 -.505E-01 -.704E-01 -.512E+02 -.115E+03 0.235E+03 0.606E+02 0.135E+03 -.278E+03 -.941E+01 -.198E+02 0.432E+02 -.759E-03 -.285E-02 0.210E+00 0.715E+02 0.115E+03 0.547E+03 -.786E+02 -.131E+03 -.518E+03 0.710E+01 0.153E+02 -.300E+02 -.184E-01 -.318E-01 0.214E+00 -.512E+02 -.115E+03 0.235E+03 0.606E+02 0.135E+03 -.278E+03 -.941E+01 -.198E+02 0.432E+02 -.637E-03 -.210E-02 0.210E+00 0.715E+02 0.115E+03 0.547E+03 -.786E+02 -.131E+03 -.518E+03 0.710E+01 0.153E+02 -.300E+02 -.169E-01 -.286E-01 0.209E+00 0.199E+03 0.116E+03 -.258E+03 -.237E+03 -.140E+03 0.256E+03 0.374E+02 0.240E+02 0.140E+01 -.887E-03 0.552E-03 0.210E+00 -.270E+03 -.965E+02 0.102E+04 0.308E+03 0.114E+03 -.102E+04 -.390E+02 -.176E+02 0.396E+01 0.587E-01 0.314E-01 0.729E-01 0.199E+03 0.116E+03 -.258E+03 -.237E+03 -.140E+03 0.256E+03 0.374E+02 0.240E+02 0.140E+01 -.808E-03 0.564E-03 0.210E+00 -.270E+03 -.965E+02 0.102E+04 0.308E+03 0.114E+03 -.102E+04 -.390E+02 -.176E+02 0.396E+01 0.541E-01 0.284E-01 0.708E-01 -.962E+01 -.217E+02 0.214E+03 -.117E+02 0.195E+02 -.245E+03 0.216E+02 0.209E+01 0.301E+02 0.146E-02 -.277E-04 0.206E+00 0.307E+02 0.483E+02 0.607E+03 -.232E+02 -.563E+02 -.578E+03 -.746E+01 0.752E+01 -.294E+02 -.602E-02 -.128E-02 0.183E+00 -.962E+01 -.217E+02 0.214E+03 -.117E+02 0.195E+02 -.245E+03 0.216E+02 0.209E+01 0.301E+02 0.156E-02 0.103E-02 0.206E+00 0.307E+02 0.483E+02 0.607E+03 -.232E+02 -.563E+02 -.578E+03 -.746E+01 0.752E+01 -.294E+02 -.675E-02 0.110E-02 0.183E+00 -.307E+02 0.351E+02 0.314E+02 0.688E+02 -.485E+02 -.358E+02 -.382E+02 0.134E+02 0.439E+01 0.768E-03 0.137E-02 0.210E+00 0.430E+02 -.648E+02 0.770E+03 -.700E+02 0.754E+02 -.759E+03 0.270E+02 -.107E+02 -.102E+02 -.316E-02 0.281E-01 0.149E+00 -.307E+02 0.352E+02 0.314E+02 0.688E+02 -.485E+02 -.358E+02 -.382E+02 0.134E+02 0.439E+01 0.930E-03 0.418E-03 0.210E+00 0.430E+02 -.648E+02 0.770E+03 -.700E+02 0.754E+02 -.759E+03 0.270E+02 -.107E+02 -.102E+02 -.386E-02 0.249E-01 0.149E+00 0.612E+02 -.541E+01 0.225E+03 -.944E+02 0.213E+02 -.213E+03 0.331E+02 -.157E+02 -.122E+02 -.351E-02 0.238E-02 0.213E+00 -.485E+02 0.133E+01 0.489E+03 0.314E+02 -.255E+02 -.468E+03 0.170E+02 0.238E+02 -.216E+02 0.152E-01 -.467E-02 0.200E+00 0.612E+02 -.541E+01 0.225E+03 -.944E+02 0.213E+02 -.213E+03 0.331E+02 -.157E+02 -.122E+02 -.388E-02 0.282E-02 0.213E+00 -.485E+02 0.133E+01 0.489E+03 0.314E+02 -.255E+02 -.468E+03 0.170E+02 0.238E+02 -.216E+02 0.146E-01 -.424E-02 0.199E+00 0.174E+02 0.177E+02 -.772E+03 -.287E+02 -.206E+02 0.800E+03 0.110E+02 0.310E+01 -.272E+02 0.950E-03 -.180E-02 0.200E+00 -.419E+02 0.683E+01 -.982E+03 0.292E+02 0.770E+00 0.945E+03 0.126E+02 -.760E+01 0.364E+02 0.255E-01 -.261E-02 0.167E+00 0.174E+02 0.177E+02 -.772E+03 -.287E+02 -.206E+02 0.800E+03 0.110E+02 0.310E+01 -.272E+02 0.952E-03 -.162E-02 0.200E+00 -.419E+02 0.683E+01 -.982E+03 0.292E+02 0.770E+00 0.945E+03 0.126E+02 -.760E+01 0.364E+02 0.254E-01 -.259E-02 0.167E+00 -.839E+01 0.520E+00 -.791E+03 0.241E+02 -.213E+02 0.806E+03 -.159E+02 0.205E+02 -.145E+02 -.337E-02 0.697E-03 0.199E+00 -.515E+01 0.807E+01 -.104E+04 0.412E+02 -.141E+01 0.105E+04 -.361E+02 -.666E+01 -.649E+01 -.183E-01 0.652E-02 0.152E+00 -.839E+01 0.520E+00 -.791E+03 0.241E+02 -.213E+02 0.806E+03 -.159E+02 0.205E+02 -.145E+02 -.339E-02 0.558E-03 0.199E+00 -.515E+01 0.807E+01 -.104E+04 0.412E+02 -.141E+01 0.105E+04 -.361E+02 -.666E+01 -.649E+01 -.183E-01 0.655E-02 0.152E+00 0.436E+01 -.384E+02 -.106E+04 -.469E+01 0.453E+02 0.102E+04 0.323E+00 -.688E+01 0.418E+02 -.737E-02 0.612E-02 0.978E-01 -.148E+02 0.668E+01 -.515E+03 0.163E+02 -.877E+01 0.544E+03 -.154E+01 0.210E+01 -.290E+02 -.593E-04 -.121E-02 0.209E+00 0.436E+01 -.384E+02 -.106E+04 -.469E+01 0.453E+02 0.102E+04 0.323E+00 -.688E+01 0.418E+02 -.735E-02 0.606E-02 0.978E-01 -.148E+02 0.668E+01 -.515E+03 0.163E+02 -.877E+01 0.544E+03 -.154E+01 0.210E+01 -.290E+02 -.406E-04 -.129E-02 0.209E+00 -.178E+01 -.388E+02 -.465E+02 0.540E+00 0.439E+02 0.531E+02 0.120E+01 -.503E+01 -.658E+01 -.428E-04 0.250E-03 0.351E-01 0.459E+01 0.291E+02 0.181E+03 -.283E+01 -.328E+02 -.187E+03 -.183E+01 0.392E+01 0.568E+01 -.728E-02 0.397E-02 0.285E-01 -.178E+01 -.388E+02 -.465E+02 0.540E+00 0.439E+02 0.531E+02 0.120E+01 -.503E+01 -.658E+01 -.386E-04 0.342E-03 0.351E-01 0.459E+01 0.291E+02 0.181E+03 -.283E+01 -.328E+02 -.187E+03 -.183E+01 0.392E+01 0.568E+01 -.763E-02 0.457E-02 0.286E-01 -.602E+02 0.203E+02 0.272E+02 0.671E+02 -.241E+02 -.267E+02 -.705E+01 0.388E+01 -.590E+00 0.136E-03 -.203E-03 0.345E-01 0.392E+02 -.181E+02 0.128E+03 -.445E+02 0.231E+02 -.130E+03 0.516E+01 -.496E+01 0.181E+01 0.474E-03 -.387E-02 0.302E-01 -.602E+02 0.203E+02 0.272E+02 0.671E+02 -.241E+02 -.267E+02 -.705E+01 0.388E+01 -.590E+00 0.177E-03 -.589E-05 0.344E-01 0.392E+02 -.181E+02 0.128E+03 -.445E+02 0.231E+02 -.130E+03 0.516E+01 -.496E+01 0.181E+01 0.224E-03 -.314E-02 0.299E-01 0.496E+02 0.349E+02 0.272E+02 -.564E+02 -.394E+02 -.284E+02 0.675E+01 0.442E+01 0.122E+01 -.161E-03 -.166E-03 0.346E-01 -.384E+02 -.249E+02 0.120E+03 0.446E+02 0.285E+02 -.120E+03 -.637E+01 -.366E+01 -.371E+00 -.150E-02 0.420E-03 0.266E-01 0.496E+02 0.349E+02 0.272E+02 -.564E+02 -.394E+02 -.284E+02 0.675E+01 0.442E+01 0.122E+01 -.139E-03 -.328E-03 0.346E-01 -.384E+02 -.249E+02 0.120E+03 0.446E+02 0.285E+02 -.120E+03 -.637E+01 -.366E+01 -.371E+00 -.200E-02 -.227E-03 0.269E-01 0.261E+02 -.486E+02 -.292E+02 -.284E+02 0.558E+02 0.323E+02 0.227E+01 -.712E+01 -.318E+01 0.137E-03 0.184E-03 0.350E-01 -.133E+02 0.258E+02 0.190E+03 0.142E+02 -.315E+02 -.195E+03 -.891E+00 0.583E+01 0.466E+01 0.148E-02 0.129E-01 0.190E-01 0.261E+02 -.486E+02 -.292E+02 -.284E+02 0.558E+02 0.323E+02 0.227E+01 -.712E+01 -.318E+01 0.156E-03 0.610E-04 0.351E-01 -.133E+02 0.258E+02 0.190E+03 0.142E+02 -.315E+02 -.195E+03 -.891E+00 0.583E+01 0.466E+01 0.122E-02 0.120E-01 0.190E-01 -.607E+02 0.814E+01 0.749E+01 0.690E+02 -.918E+01 -.451E+01 -.790E+01 0.913E+00 -.305E+01 -.343E-03 0.262E-03 0.351E-01 -.606E+01 -.788E+01 0.166E+03 0.364E+01 0.883E+01 -.172E+03 0.242E+01 -.812E+00 0.620E+01 0.848E-02 -.245E-02 0.349E-01 -.607E+02 0.814E+01 0.749E+01 0.690E+02 -.918E+01 -.451E+01 -.790E+01 0.913E+00 -.305E+01 -.312E-03 0.321E-03 0.353E-01 -.606E+01 -.788E+01 0.166E+03 0.364E+01 0.883E+01 -.172E+03 0.242E+01 -.812E+00 0.620E+01 0.817E-02 -.240E-02 0.345E-01 0.103E+02 0.300E+02 0.994E+02 -.108E+02 -.340E+02 -.104E+03 0.393E+00 0.398E+01 0.499E+01 -.120E-02 0.205E-04 0.367E-01 -.580E+02 -.561E+02 0.753E+02 0.642E+02 0.625E+02 -.741E+02 -.584E+01 -.612E+01 -.133E+01 0.183E-02 0.273E-03 0.323E-01 0.103E+02 0.300E+02 0.994E+02 -.108E+02 -.340E+02 -.104E+03 0.393E+00 0.398E+01 0.499E+01 -.127E-02 0.111E-03 0.371E-01 -.580E+02 -.561E+02 0.753E+02 0.642E+02 0.625E+02 -.741E+02 -.584E+01 -.612E+01 -.133E+01 0.168E-02 0.107E-03 0.321E-01 0.210E+02 -.219E+02 -.608E+02 -.229E+02 0.263E+02 0.560E+02 0.193E+01 -.431E+01 0.473E+01 0.293E-03 -.637E-03 0.350E-01 0.319E+02 0.514E+02 -.233E+03 -.358E+02 -.560E+02 0.238E+03 0.405E+01 0.471E+01 -.528E+01 0.481E-02 0.299E-02 0.116E-01 0.210E+02 -.219E+02 -.608E+02 -.229E+02 0.263E+02 0.560E+02 0.193E+01 -.431E+01 0.473E+01 0.292E-03 -.605E-03 0.350E-01 0.319E+02 0.514E+02 -.233E+03 -.358E+02 -.560E+02 0.238E+03 0.405E+01 0.471E+01 -.528E+01 0.481E-02 0.299E-02 0.116E-01 -.389E+02 0.191E+02 -.948E+02 0.447E+02 -.222E+02 0.921E+02 -.552E+01 0.299E+01 0.254E+01 -.513E-03 -.582E-04 0.344E-01 -.783E+02 -.233E+02 -.203E+03 0.857E+02 0.255E+02 0.206E+03 -.740E+01 -.218E+01 -.282E+01 -.362E-02 -.188E-02 0.177E-01 -.389E+02 0.191E+02 -.948E+02 0.447E+02 -.222E+02 0.921E+02 -.552E+01 0.299E+01 0.254E+01 -.514E-03 -.226E-04 0.344E-01 -.783E+02 -.233E+02 -.203E+03 0.857E+02 0.255E+02 0.206E+03 -.740E+01 -.218E+01 -.282E+01 -.362E-02 -.188E-02 0.177E-01 0.300E+02 0.757E+01 -.846E+02 -.347E+02 -.970E+01 0.812E+02 0.470E+01 0.223E+01 0.356E+01 0.655E-03 0.235E-03 0.349E-01 0.729E+02 -.324E+02 -.207E+03 -.798E+02 0.355E+02 0.210E+03 0.685E+01 -.320E+01 -.311E+01 0.125E-02 -.662E-03 0.176E-01 0.300E+02 0.757E+01 -.846E+02 -.347E+02 -.970E+01 0.812E+02 0.470E+01 0.223E+01 0.356E+01 0.650E-03 0.200E-03 0.349E-01 0.729E+02 -.324E+02 -.207E+03 -.798E+02 0.355E+02 0.210E+03 0.685E+01 -.320E+01 -.311E+01 0.125E-02 -.662E-03 0.176E-01 0.213E+01 -.699E+02 -.126E+03 -.250E+01 0.785E+02 0.126E+03 0.369E+00 -.845E+01 0.106E+00 -.406E-04 -.887E-03 0.331E-01 0.122E+02 0.468E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.179E+01 0.569E+01 0.402E+01 -.335E-03 0.207E-02 0.294E-01 0.213E+01 -.699E+02 -.126E+03 -.250E+01 0.785E+02 0.126E+03 0.369E+00 -.845E+01 0.106E+00 -.427E-04 -.904E-03 0.332E-01 0.122E+02 0.468E+02 -.128E+03 -.140E+02 -.525E+02 0.124E+03 0.179E+01 0.569E+01 0.402E+01 -.339E-03 0.208E-02 0.293E-01 0.682E+02 0.268E+01 -.230E+03 -.748E+02 -.321E+01 0.235E+03 0.653E+01 0.523E+00 -.486E+01 0.417E-02 0.139E-02 -.857E-03 0.340E+02 0.544E+01 -.246E+02 -.401E+02 -.624E+01 0.207E+02 0.627E+01 0.873E+00 0.394E+01 0.215E-03 -.602E-04 0.351E-01 0.682E+02 0.268E+01 -.230E+03 -.748E+02 -.321E+01 0.235E+03 0.653E+01 0.523E+00 -.486E+01 0.417E-02 0.138E-02 -.858E-03 0.340E+02 0.544E+01 -.246E+02 -.401E+02 -.624E+01 0.207E+02 0.627E+01 0.873E+00 0.394E+01 0.225E-03 -.724E-04 0.351E-01 -.678E+02 -.231E+01 -.230E+03 0.744E+02 0.220E+01 0.235E+03 -.662E+01 0.103E+00 -.479E+01 -.530E-02 0.463E-04 -.603E-03 -.344E+02 0.139E+01 -.213E+02 0.402E+02 -.163E+01 0.169E+02 -.599E+01 0.227E+00 0.445E+01 -.194E-03 -.121E-04 0.352E-01 -.678E+02 -.231E+01 -.230E+03 0.744E+02 0.220E+01 0.235E+03 -.662E+01 0.103E+00 -.479E+01 -.529E-02 0.520E-04 -.602E-03 -.344E+02 0.139E+01 -.213E+02 0.402E+02 -.163E+01 0.169E+02 -.599E+01 0.227E+00 0.445E+01 -.197E-03 0.317E-05 0.353E-01 ----------------------------------------------------------------------------------------------- -.442E+02 -.565E+02 -.564E+02 0.504E-12 0.135E-12 -.306E-11 0.443E+02 0.564E+02 0.476E+02 -.388E-01 0.733E-01 0.878E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04719 -0.05844 15.17099 0.018473 0.050103 -0.034888 3.55804 4.89185 15.17099 0.018473 0.050103 -0.034888 6.76897 8.96769 21.07619 0.103160 0.134477 -0.055197 3.16374 4.01739 21.07619 0.103160 0.134477 -0.055197 3.21477 8.15186 18.41884 0.019675 0.236760 -0.203820 4.01895 1.83064 12.43650 -0.124582 -0.012654 0.223412 6.82001 3.20156 18.41884 0.019675 0.236760 -0.203820 0.41372 6.78094 12.43650 -0.124582 -0.012654 0.223412 0.73477 2.25102 18.74522 0.032047 -0.069599 0.064455 6.58565 7.80741 12.20658 0.144908 -0.093703 -0.051249 4.34001 7.20131 18.74522 0.032047 -0.069599 0.064455 2.98042 2.85711 12.20658 0.144908 -0.093703 -0.051249 3.14793 9.18407 19.53872 0.099567 -0.241474 0.075315 4.03787 0.77800 11.43935 -0.033198 -0.013206 -0.131241 6.75317 4.23377 19.53872 0.099567 -0.241474 0.075315 0.43264 5.72829 11.43935 -0.033198 -0.013206 -0.131241 3.50956 8.80414 17.14469 -0.031885 0.013491 0.032624 3.73073 1.18902 13.83169 -0.014293 0.051952 -0.249183 7.11480 3.85385 17.14469 -0.031885 0.013491 0.032624 0.12550 6.13932 13.83169 -0.014293 0.051952 -0.249183 1.94280 7.40115 18.41262 -0.009311 -0.073717 0.027901 5.37145 2.48842 12.56089 -0.196715 -0.115018 0.070834 5.54804 2.45085 18.41262 -0.009311 -0.073717 0.027901 1.76621 7.43871 12.56089 -0.196715 -0.115018 0.070834 1.47879 0.66097 16.40469 0.271789 -0.122423 -0.098113 5.51253 9.16084 14.21092 0.063046 -0.404894 -0.044023 5.08402 5.61126 16.40469 0.271789 -0.122423 -0.098113 1.90729 4.21055 14.21092 0.063046 -0.404894 -0.044023 2.46146 4.97085 16.99853 -0.147769 0.002642 0.256766 4.93710 4.87934 13.68435 0.064074 -0.053945 0.123034 6.06669 0.02056 16.99853 -0.147769 0.002642 0.256766 1.33186 9.82963 13.68435 0.064074 -0.053945 0.123034 0.20619 7.81027 15.82119 -0.192029 0.185873 -0.195555 6.50859 1.94519 14.88704 -0.071671 -0.353689 -0.281444 3.81142 2.85998 15.82119 -0.192029 0.185873 -0.195555 2.90336 6.89549 14.88704 -0.071671 -0.353689 -0.281444 1.03609 0.38812 20.48671 -0.260411 0.180076 0.278832 1.04970 7.76033 22.06906 -0.074130 0.014295 -0.020270 4.64133 5.33841 20.48671 -0.260411 0.180076 0.278832 4.65494 2.81003 22.06906 -0.074130 0.014295 -0.020270 1.59900 5.19616 20.68632 -0.159989 -0.275225 0.025711 1.91076 2.52708 22.02271 -0.030881 0.007772 0.043710 5.20423 0.24586 20.68632 -0.159989 -0.275225 0.025711 5.51600 7.47737 22.02271 -0.030881 0.007772 0.043710 3.17681 5.17643 23.00831 -0.010996 0.034509 0.171981 3.19249 2.78126 19.52305 0.046553 0.002612 -0.200492 6.78204 0.22614 23.00831 -0.010996 0.034509 0.171981 6.79773 7.73155 19.52305 0.046553 0.002612 -0.200492 1.35856 1.23368 17.18065 -0.065458 0.081560 0.064442 5.76917 8.61628 13.40154 -0.056651 0.165494 0.084045 4.96380 6.18397 17.18065 -0.065458 0.081560 0.064442 2.16393 3.66599 13.40154 -0.056651 0.165494 0.084045 2.34076 0.19743 16.50153 -0.175956 0.094192 -0.011586 4.82314 9.83252 13.94967 -0.103995 0.100806 -0.013457 5.94600 5.14773 16.50153 -0.175956 0.094192 -0.011586 1.21791 4.88222 13.94967 -0.103995 0.100806 -0.013457 1.63699 4.45784 16.86307 -0.105860 -0.029818 -0.016850 5.81151 5.36390 13.73145 -0.169373 -0.028468 -0.031487 5.24222 9.40813 16.86307 -0.105860 -0.029818 -0.016850 2.20628 0.41360 13.73145 -0.169373 -0.028468 -0.031487 2.16725 5.82537 17.37839 0.023496 -0.006267 -0.084852 5.06961 4.10132 13.07489 0.023760 0.161120 0.117369 5.77249 0.87507 17.37839 0.023496 -0.006267 -0.084852 1.46438 9.05162 13.07489 0.023760 0.161120 0.117369 1.10594 7.70195 16.15959 0.389784 -0.101029 -0.032857 6.14899 2.08594 13.94183 0.004397 0.111965 0.251433 4.71118 2.75165 16.15959 0.389784 -0.101029 -0.032857 2.54376 7.03623 13.94183 0.004397 0.111965 0.251433 0.17029 7.17204 15.01831 -0.057429 0.010041 0.176981 7.16911 2.63943 15.02272 0.352273 0.240844 -0.078957 3.77552 2.22174 15.01831 -0.057429 0.010041 0.176981 3.56388 7.58972 15.02272 0.352273 0.240844 -0.078957 0.75362 1.04579 19.76202 -0.019476 0.034434 -0.012568 0.58869 7.19743 22.72714 0.158447 0.062513 -0.071745 4.35886 5.99608 19.76202 -0.019476 0.034434 -0.012568 4.19393 2.24713 22.72714 0.158447 0.062513 -0.071745 1.85801 9.84314 20.09786 0.192993 -0.150501 -0.154847 1.92204 8.01052 22.42984 -0.024278 -0.027777 0.039786 5.46325 4.89284 20.09786 0.192993 -0.150501 -0.154847 5.52727 3.06023 22.42984 -0.024278 -0.027777 0.039786 0.82748 4.84326 20.10854 0.040010 0.092382 0.133199 1.08313 2.89655 22.38544 0.018567 -0.069412 -0.034346 4.43271 -0.10704 20.10854 0.040010 0.092382 0.133199 4.68837 7.84685 22.38544 0.018567 -0.069412 -0.034346 1.55304 6.16619 20.66963 0.021180 0.109418 -0.136606 1.63462 1.73595 21.46185 0.002118 0.024353 -0.014279 5.15828 1.21590 20.66963 0.021180 0.109418 -0.136606 5.23985 6.68624 21.46185 0.002118 0.024353 -0.014279 2.40742 5.10907 23.60917 -0.053471 -0.017012 -0.072704 2.35662 2.66576 18.98812 0.169798 0.077864 0.125095 6.01266 0.15878 23.60917 -0.053471 -0.017012 -0.072704 5.96185 7.61606 18.98812 0.169798 0.077864 0.125095 0.34986 0.20623 23.60143 0.038998 -0.019510 -0.101505 0.38438 7.70426 18.92064 -0.109306 -0.002206 0.047198 3.95509 5.15652 23.60143 0.038998 -0.019510 -0.101505 3.98962 2.75397 18.92064 -0.109306 -0.002206 0.047198 ----------------------------------------------------------------------------------- total drift: 0.000510 0.003869 -0.008902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9809589278 eV energy without entropy= -501.9316468300 energy(sigma->0) = -501.95630288 d Force = 0.4434871E-01[ 0.811E-02, 0.806E-01] d Energy = 0.4365175E-01 0.697E-03 d Force =-0.3180854E+02[-0.313E+02,-0.323E+02] d Ewald =-0.3181301E+02 0.448E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3041333E-01 (-0.4744428E+00) number of electron 320.0000024 magnetization augmentation part 24.2971692 magnetization free energy = -0.496983052976E+03 energy without entropy= -0.496935399550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4502460E-01 (-0.9330805E-02) number of electron 320.0000023 magnetization augmentation part 24.1197413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0943 0.0943 free energy = -0.497028077581E+03 energy without entropy= -0.496965531616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3442404E-01 (-0.1301820E-01) number of electron 320.0000024 magnetization augmentation part 24.3279879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5226 0.9852 0.0600 free energy = -0.496993653541E+03 energy without entropy= -0.496956999354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3023418E-02 (-0.1663494E-03) number of electron 320.0000024 magnetization augmentation part 24.2934085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.0601 0.9841 1.8078 free energy = -0.496990630124E+03 energy without entropy= -0.496942321495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4583488E-02 (-0.1324986E-02) number of electron 320.0000024 magnetization augmentation part 24.2750227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 2.1264 0.9852 0.0601 0.0751 free energy = -0.496995213612E+03 energy without entropy= -0.496945882647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4691028E-02 (-0.1265633E-02) number of electron 320.0000024 magnetization augmentation part 24.2826091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8180 2.2077 0.8751 0.8751 0.0601 0.0719 free energy = -0.496990522584E+03 energy without entropy= -0.496939108771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1652326E-04 (-0.1833384E-04) number of electron 320.0000024 magnetization augmentation part 24.2850469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 2.3282 1.1917 1.1917 0.8645 0.0601 0.0719 free energy = -0.496990506061E+03 energy without entropy= -0.496939777364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3790363E-05 (-0.2860987E-05) number of electron 320.0000024 magnetization augmentation part 24.2850469 magnetization free energy = -0.496990502271E+03 energy without entropy= -0.496940194019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1938 2 -41.1938 3 -44.3841 4 -44.3841 5 -99.2228 6 -96.2992 7 -99.2228 8 -96.2995 9 -79.0714 10 -76.0988 11 -79.0714 12 -76.0984 13 -79.1211 14 -75.8746 15 -79.1211 16 -75.8750 17 -78.5332 18 -76.3236 19 -78.5332 20 -76.3236 21 -78.8199 22 -76.2970 23 -78.8199 24 -76.2974 25 -78.1343 26 -76.7956 27 -78.1343 28 -76.7955 29 -78.0485 30 -76.6176 31 -78.0485 32 -76.6177 33 -77.1901 34 -77.3549 35 -77.1901 36 -77.3549 37 -80.0483 38 -81.6830 39 -80.0483 40 -81.6830 41 -79.9842 42 -80.9373 43 -79.9842 44 -80.9373 45 -81.6502 46 -79.4506 47 -81.6502 48 -79.4506 49 -42.1015 50 -39.8387 51 -42.1015 52 -39.8387 53 -41.7732 54 -40.0161 55 -41.7732 56 -40.0160 57 -41.7088 58 -39.8655 59 -41.7088 60 -39.8656 61 -41.8734 62 -39.9006 63 -41.8734 64 -39.9006 65 -41.3317 66 -40.0947 67 -41.3317 68 -40.0947 69 -39.8869 70 -41.3279 71 -39.8869 72 -41.3280 73 -42.8987 74 -45.3064 75 -42.8987 76 -45.3064 77 -42.9108 78 -45.4286 79 -42.9108 80 -45.4286 81 -42.5918 82 -44.9238 83 -42.5918 84 -44.9238 85 -43.9017 86 -43.7982 87 -43.9017 88 -43.7982 89 -45.3930 90 -42.6935 91 -45.3930 92 -42.6935 93 -45.3735 94 -42.5882 95 -45.3735 96 -42.5882 E-fermi : -2.2288 XC(G=0): -4.4110 alpha+bet : -3.1374 Fermi energy: -2.2287713530 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6456 2.00000 2 -27.6316 2.00000 3 -26.3854 2.00000 4 -26.3397 2.00000 5 -26.2545 2.00000 6 -26.2140 2.00000 7 -25.5383 2.00000 8 -25.5340 2.00000 9 -24.7529 2.00000 10 -24.7447 2.00000 11 -24.7395 2.00000 12 -24.6529 2.00000 13 -24.5275 2.00000 14 -24.5101 2.00000 15 -24.0467 2.00000 16 -24.0372 2.00000 17 -23.5403 2.00000 18 -23.5307 2.00000 19 -23.4362 2.00000 20 -23.3944 2.00000 21 -23.3704 2.00000 22 -23.3129 2.00000 23 -22.8763 2.00000 24 -22.8241 2.00000 25 -22.7443 2.00000 26 -22.7330 2.00000 27 -22.0384 2.00000 28 -22.0234 2.00000 29 -21.8426 2.00000 30 -21.8355 2.00000 31 -21.4779 2.00000 32 -21.3660 2.00000 33 -21.2526 2.00000 34 -21.1954 2.00000 35 -20.6636 2.00000 36 -20.6446 2.00000 37 -20.5775 2.00000 38 -20.5507 2.00000 39 -20.3835 2.00000 40 -20.2806 2.00000 41 -14.3102 2.00000 42 -14.2964 2.00000 43 -14.0632 2.00000 44 -14.0582 2.00000 45 -14.0222 2.00000 46 -13.7117 2.00000 47 -13.3448 2.00000 48 -13.3341 2.00000 49 -12.8844 2.00000 50 -12.7558 2.00000 51 -12.6365 2.00000 52 -12.4516 2.00000 53 -12.3113 2.00000 54 -12.0701 2.00000 55 -11.6326 2.00000 56 -11.3897 2.00000 57 -11.2732 2.00000 58 -11.1573 2.00000 59 -11.0619 2.00000 60 -10.9725 2.00000 61 -10.8568 2.00000 62 -10.8460 2.00000 63 -10.7841 2.00000 64 -10.7446 2.00000 65 -10.6864 2.00000 66 -10.6617 2.00000 67 -10.6292 2.00000 68 -10.3493 2.00000 69 -10.2981 2.00000 70 -10.2281 2.00000 71 -10.0951 2.00000 72 -9.9652 2.00000 73 -9.8827 2.00000 74 -9.8816 2.00000 75 -9.8377 2.00000 76 -9.7590 2.00000 77 -9.6159 2.00000 78 -9.5530 2.00000 79 -9.5311 2.00000 80 -9.4800 2.00000 81 -9.4251 2.00000 82 -9.2915 2.00000 83 -9.2238 2.00000 84 -9.0162 2.00000 85 -8.9167 2.00000 86 -8.8337 2.00000 87 -8.7661 2.00000 88 -8.7308 2.00000 89 -8.3318 2.00000 90 -8.3033 2.00000 91 -8.2251 2.00000 92 -8.1219 2.00000 93 -8.1168 2.00000 94 -8.0493 2.00000 95 -7.9476 2.00000 96 -7.8991 2.00000 97 -7.8725 2.00000 98 -7.7468 2.00000 99 -7.7275 2.00000 100 -7.6666 2.00000 101 -7.4980 2.00000 102 -7.4613 2.00000 103 -7.4402 2.00000 104 -7.3244 2.00000 105 -7.3112 2.00000 106 -7.3100 2.00000 107 -7.2443 2.00000 108 -7.2268 2.00000 109 -7.1916 2.00000 110 -7.0732 2.00000 111 -7.0317 2.00000 112 -6.9532 2.00000 113 -6.9268 2.00000 114 -6.8644 2.00000 115 -6.8450 2.00000 116 -6.8011 2.00000 117 -6.7872 2.00000 118 -6.7376 2.00000 119 -6.5770 2.00000 120 -6.5082 2.00000 121 -6.4619 2.00000 122 -6.4164 2.00000 123 -6.3882 2.00000 124 -6.3469 2.00000 125 -6.0399 2.00000 126 -5.9166 2.00000 127 -5.4209 2.00000 128 -5.4106 2.00000 129 -5.2319 2.00000 130 -5.2280 2.00000 131 -5.1366 2.00000 132 -5.1320 2.00000 133 -5.0632 2.00000 134 -5.0342 2.00000 135 -4.9784 2.00000 136 -4.9782 2.00000 137 -4.8203 2.00000 138 -4.6424 2.00000 139 -4.6284 2.00000 140 -4.5914 2.00000 141 -4.5518 2.00000 142 -4.4292 2.00000 143 -4.2717 2.00000 144 -4.2604 2.00000 145 -4.1610 2.00000 146 -4.1506 2.00000 147 -4.1036 2.00000 148 -4.0921 2.00000 149 -4.0068 2.00000 150 -3.9864 2.00000 151 -3.9291 2.00000 152 -3.9124 2.00000 153 -3.5095 2.00000 154 -3.4822 2.00000 155 -2.6482 2.00000 156 -2.5879 2.00000 157 -2.5662 2.00000 158 -2.4543 2.00000 159 -2.3864 1.99999 160 -2.2667 1.71691 161 -2.2473 1.39925 162 -1.3485 0.00000 163 -1.0516 0.00000 164 -0.3052 0.00000 165 0.1242 0.00000 166 0.5827 0.00000 167 0.9670 0.00000 168 1.0508 0.00000 169 1.2349 0.00000 170 1.3835 0.00000 171 1.4389 0.00000 172 2.0178 0.00000 173 2.0536 0.00000 174 2.3487 0.00000 175 2.3671 0.00000 176 2.6091 0.00000 177 2.6142 0.00000 178 2.6964 0.00000 179 3.0127 0.00000 180 3.0636 0.00000 181 3.2705 0.00000 182 3.2907 0.00000 183 3.3222 0.00000 184 3.5640 0.00000 185 3.5932 0.00000 186 3.6393 0.00000 187 3.6589 0.00000 188 3.7350 0.00000 189 3.8915 0.00000 190 3.8942 0.00000 191 4.0309 0.00000 192 4.0666 0.00000 193 4.0841 0.00000 194 4.1758 0.00000 195 4.2728 0.00000 196 4.3068 0.00000 197 4.3087 0.00000 198 4.4534 0.00000 199 4.4612 0.00000 200 4.5539 0.00000 201 4.5813 0.00000 202 4.6648 0.00000 203 4.8283 0.00000 204 4.9583 0.00000 205 4.9744 0.00000 206 5.0265 0.00000 207 5.0361 0.00000 208 5.0592 0.00000 209 5.1965 0.00000 210 5.2253 0.00000 211 5.2692 0.00000 212 5.3775 0.00000 213 5.3858 0.00000 214 5.5217 0.00000 215 5.5605 0.00000 216 5.6068 0.00000 217 5.6547 0.00000 218 5.6822 0.00000 219 5.6892 0.00000 220 5.7233 0.00000 221 5.8027 0.00000 222 5.8845 0.00000 223 5.9546 0.00000 224 6.0241 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6398 2.00000 2 -27.6327 2.00000 3 -26.3748 2.00000 4 -26.3524 2.00000 5 -26.2425 2.00000 6 -26.2226 2.00000 7 -25.5386 2.00000 8 -25.5365 2.00000 9 -24.7493 2.00000 10 -24.7426 2.00000 11 -24.7001 2.00000 12 -24.6365 2.00000 13 -24.5755 2.00000 14 -24.5519 2.00000 15 -24.0931 2.00000 16 -24.0903 2.00000 17 -23.4935 2.00000 18 -23.4931 2.00000 19 -23.4228 2.00000 20 -23.4031 2.00000 21 -23.3179 2.00000 22 -23.2923 2.00000 23 -22.9000 2.00000 24 -22.8762 2.00000 25 -22.7131 2.00000 26 -22.7036 2.00000 27 -22.0344 2.00000 28 -22.0266 2.00000 29 -21.8458 2.00000 30 -21.8420 2.00000 31 -21.4419 2.00000 32 -21.3815 2.00000 33 -21.2451 2.00000 34 -21.2219 2.00000 35 -20.6501 2.00000 36 -20.6423 2.00000 37 -20.5886 2.00000 38 -20.5725 2.00000 39 -20.3450 2.00000 40 -20.2954 2.00000 41 -14.2908 2.00000 42 -14.2825 2.00000 43 -14.1077 2.00000 44 -14.0625 2.00000 45 -14.0306 2.00000 46 -13.9600 2.00000 47 -13.3494 2.00000 48 -13.3429 2.00000 49 -12.9018 2.00000 50 -12.8019 2.00000 51 -12.6392 2.00000 52 -12.5098 2.00000 53 -12.1857 2.00000 54 -11.8647 2.00000 55 -11.5236 2.00000 56 -11.3926 2.00000 57 -11.3024 2.00000 58 -11.2891 2.00000 59 -10.9828 2.00000 60 -10.9687 2.00000 61 -10.8606 2.00000 62 -10.8202 2.00000 63 -10.7739 2.00000 64 -10.7254 2.00000 65 -10.6088 2.00000 66 -10.6078 2.00000 67 -10.4796 2.00000 68 -10.4145 2.00000 69 -10.2845 2.00000 70 -10.2781 2.00000 71 -10.0914 2.00000 72 -10.0141 2.00000 73 -9.8403 2.00000 74 -9.8183 2.00000 75 -9.7296 2.00000 76 -9.7128 2.00000 77 -9.6812 2.00000 78 -9.6260 2.00000 79 -9.5655 2.00000 80 -9.5513 2.00000 81 -9.3490 2.00000 82 -9.2242 2.00000 83 -9.1463 2.00000 84 -8.9880 2.00000 85 -8.9699 2.00000 86 -8.9295 2.00000 87 -8.7688 2.00000 88 -8.7596 2.00000 89 -8.3414 2.00000 90 -8.3236 2.00000 91 -8.1828 2.00000 92 -8.1403 2.00000 93 -8.0923 2.00000 94 -8.0583 2.00000 95 -7.9646 2.00000 96 -7.9019 2.00000 97 -7.8539 2.00000 98 -7.7993 2.00000 99 -7.7255 2.00000 100 -7.7062 2.00000 101 -7.6064 2.00000 102 -7.5836 2.00000 103 -7.3886 2.00000 104 -7.3503 2.00000 105 -7.3435 2.00000 106 -7.3179 2.00000 107 -7.2049 2.00000 108 -7.1659 2.00000 109 -7.1347 2.00000 110 -7.0889 2.00000 111 -7.0470 2.00000 112 -7.0136 2.00000 113 -6.8748 2.00000 114 -6.8612 2.00000 115 -6.8430 2.00000 116 -6.8149 2.00000 117 -6.7614 2.00000 118 -6.7341 2.00000 119 -6.5297 2.00000 120 -6.5042 2.00000 121 -6.4729 2.00000 122 -6.4429 2.00000 123 -6.3788 2.00000 124 -6.3779 2.00000 125 -6.0106 2.00000 126 -5.9294 2.00000 127 -5.5331 2.00000 128 -5.5328 2.00000 129 -5.3291 2.00000 130 -5.2682 2.00000 131 -5.1445 2.00000 132 -5.1170 2.00000 133 -5.0663 2.00000 134 -5.0020 2.00000 135 -4.9564 2.00000 136 -4.9181 2.00000 137 -4.7642 2.00000 138 -4.6965 2.00000 139 -4.6558 2.00000 140 -4.6475 2.00000 141 -4.5395 2.00000 142 -4.4766 2.00000 143 -4.3173 2.00000 144 -4.2834 2.00000 145 -4.1528 2.00000 146 -4.1509 2.00000 147 -4.0764 2.00000 148 -4.0725 2.00000 149 -3.9961 2.00000 150 -3.9790 2.00000 151 -3.8909 2.00000 152 -3.8851 2.00000 153 -3.5071 2.00000 154 -3.4890 2.00000 155 -2.6264 2.00000 156 -2.5841 2.00000 157 -2.4311 2.00000 158 -2.3976 2.00000 159 -2.2702 1.75871 160 -2.2606 1.63256 161 -2.2134 0.66338 162 -1.3415 0.00000 163 -0.9558 0.00000 164 -0.4587 0.00000 165 -0.2923 0.00000 166 0.2613 0.00000 167 0.5230 0.00000 168 1.1158 0.00000 169 1.5329 0.00000 170 1.6611 0.00000 171 1.9342 0.00000 172 1.9458 0.00000 173 2.4495 0.00000 174 2.5090 0.00000 175 2.5386 0.00000 176 2.6733 0.00000 177 2.7810 0.00000 178 2.8529 0.00000 179 2.9712 0.00000 180 3.0185 0.00000 181 3.2090 0.00000 182 3.2094 0.00000 183 3.4843 0.00000 184 3.5320 0.00000 185 3.5704 0.00000 186 3.6649 0.00000 187 3.7239 0.00000 188 3.8090 0.00000 189 3.8493 0.00000 190 3.8845 0.00000 191 3.9785 0.00000 192 4.0763 0.00000 193 4.0964 0.00000 194 4.1867 0.00000 195 4.2008 0.00000 196 4.2476 0.00000 197 4.3531 0.00000 198 4.4356 0.00000 199 4.4723 0.00000 200 4.5454 0.00000 201 4.5635 0.00000 202 4.6174 0.00000 203 4.6415 0.00000 204 4.7695 0.00000 205 4.7926 0.00000 206 4.8298 0.00000 207 4.9392 0.00000 208 5.0556 0.00000 209 5.1798 0.00000 210 5.1840 0.00000 211 5.2991 0.00000 212 5.3002 0.00000 213 5.3209 0.00000 214 5.4533 0.00000 215 5.5561 0.00000 216 5.5721 0.00000 217 5.5939 0.00000 218 5.6515 0.00000 219 5.7333 0.00000 220 5.7742 0.00000 221 5.8076 0.00000 222 5.9177 0.00000 223 5.9330 0.00000 224 6.0051 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6386 2.00000 2 -27.6386 2.00000 3 -26.3660 2.00000 4 -26.3660 2.00000 5 -26.2308 2.00000 6 -26.2308 2.00000 7 -25.5363 2.00000 8 -25.5363 2.00000 9 -24.7463 2.00000 10 -24.7461 2.00000 11 -24.7012 2.00000 12 -24.7012 2.00000 13 -24.5167 2.00000 14 -24.5167 2.00000 15 -24.0422 2.00000 16 -24.0422 2.00000 17 -23.5289 2.00000 18 -23.5289 2.00000 19 -23.4434 2.00000 20 -23.4434 2.00000 21 -23.3174 2.00000 22 -23.3174 2.00000 23 -22.8523 2.00000 24 -22.8523 2.00000 25 -22.7389 2.00000 26 -22.7389 2.00000 27 -22.0315 2.00000 28 -22.0314 2.00000 29 -21.8392 2.00000 30 -21.8392 2.00000 31 -21.4217 2.00000 32 -21.4216 2.00000 33 -21.2273 2.00000 34 -21.2272 2.00000 35 -20.6524 2.00000 36 -20.6522 2.00000 37 -20.5646 2.00000 38 -20.5644 2.00000 39 -20.3298 2.00000 40 -20.3298 2.00000 41 -14.3007 2.00000 42 -14.3007 2.00000 43 -14.0520 2.00000 44 -14.0520 2.00000 45 -13.9034 2.00000 46 -13.9034 2.00000 47 -13.3382 2.00000 48 -13.3382 2.00000 49 -12.8076 2.00000 50 -12.8076 2.00000 51 -12.4913 2.00000 52 -12.4913 2.00000 53 -12.2562 2.00000 54 -12.2562 2.00000 55 -11.4894 2.00000 56 -11.4894 2.00000 57 -11.1667 2.00000 58 -11.1667 2.00000 59 -11.0594 2.00000 60 -11.0594 2.00000 61 -10.8397 2.00000 62 -10.8397 2.00000 63 -10.7873 2.00000 64 -10.7872 2.00000 65 -10.7438 2.00000 66 -10.7438 2.00000 67 -10.4013 2.00000 68 -10.4013 2.00000 69 -10.2646 2.00000 70 -10.2646 2.00000 71 -10.1306 2.00000 72 -10.1306 2.00000 73 -9.8612 2.00000 74 -9.8612 2.00000 75 -9.6629 2.00000 76 -9.6629 2.00000 77 -9.6150 2.00000 78 -9.6150 2.00000 79 -9.4963 2.00000 80 -9.4963 2.00000 81 -9.3589 2.00000 82 -9.3589 2.00000 83 -9.1404 2.00000 84 -9.1403 2.00000 85 -8.9705 2.00000 86 -8.9705 2.00000 87 -8.7491 2.00000 88 -8.7491 2.00000 89 -8.3109 2.00000 90 -8.3108 2.00000 91 -8.1212 2.00000 92 -8.1212 2.00000 93 -7.9923 2.00000 94 -7.9922 2.00000 95 -7.9354 2.00000 96 -7.9354 2.00000 97 -7.7531 2.00000 98 -7.7531 2.00000 99 -7.6753 2.00000 100 -7.6752 2.00000 101 -7.6148 2.00000 102 -7.6148 2.00000 103 -7.4039 2.00000 104 -7.4039 2.00000 105 -7.2916 2.00000 106 -7.2916 2.00000 107 -7.2083 2.00000 108 -7.2082 2.00000 109 -7.1919 2.00000 110 -7.1919 2.00000 111 -7.0387 2.00000 112 -7.0386 2.00000 113 -6.8745 2.00000 114 -6.8745 2.00000 115 -6.8251 2.00000 116 -6.8251 2.00000 117 -6.7286 2.00000 118 -6.7285 2.00000 119 -6.5675 2.00000 120 -6.5675 2.00000 121 -6.4375 2.00000 122 -6.4375 2.00000 123 -6.3123 2.00000 124 -6.3123 2.00000 125 -5.9922 2.00000 126 -5.9921 2.00000 127 -5.4173 2.00000 128 -5.4173 2.00000 129 -5.2291 2.00000 130 -5.2291 2.00000 131 -5.1351 2.00000 132 -5.1351 2.00000 133 -5.0481 2.00000 134 -5.0481 2.00000 135 -5.0208 2.00000 136 -5.0208 2.00000 137 -4.6696 2.00000 138 -4.6695 2.00000 139 -4.5409 2.00000 140 -4.5409 2.00000 141 -4.5345 2.00000 142 -4.5344 2.00000 143 -4.3357 2.00000 144 -4.3357 2.00000 145 -4.1487 2.00000 146 -4.1486 2.00000 147 -4.0838 2.00000 148 -4.0837 2.00000 149 -3.9998 2.00000 150 -3.9998 2.00000 151 -3.9194 2.00000 152 -3.9193 2.00000 153 -3.4960 2.00000 154 -3.4959 2.00000 155 -2.6025 2.00000 156 -2.6024 2.00000 157 -2.4202 2.00000 158 -2.4200 2.00000 159 -2.2610 1.63832 160 -2.2608 1.63517 161 -2.1979 0.38246 162 -2.1979 0.38245 163 -0.2692 0.00000 164 -0.2692 0.00000 165 0.3696 0.00000 166 0.3696 0.00000 167 0.8282 0.00000 168 0.8282 0.00000 169 1.1482 0.00000 170 1.1482 0.00000 171 1.5995 0.00000 172 1.5995 0.00000 173 2.3288 0.00000 174 2.3289 0.00000 175 2.4158 0.00000 176 2.4158 0.00000 177 2.9530 0.00000 178 2.9530 0.00000 179 3.1262 0.00000 180 3.1262 0.00000 181 3.3390 0.00000 182 3.3391 0.00000 183 3.3831 0.00000 184 3.3831 0.00000 185 3.5568 0.00000 186 3.5572 0.00000 187 3.7419 0.00000 188 3.7420 0.00000 189 3.8332 0.00000 190 3.8333 0.00000 191 3.9972 0.00000 192 3.9972 0.00000 193 4.1412 0.00000 194 4.1413 0.00000 195 4.2853 0.00000 196 4.2854 0.00000 197 4.3801 0.00000 198 4.3806 0.00000 199 4.5262 0.00000 200 4.5265 0.00000 201 4.6159 0.00000 202 4.6170 0.00000 203 4.8617 0.00000 204 4.8617 0.00000 205 4.9684 0.00000 206 4.9686 0.00000 207 5.0999 0.00000 208 5.1002 0.00000 209 5.1910 0.00000 210 5.1910 0.00000 211 5.3009 0.00000 212 5.3009 0.00000 213 5.3871 0.00000 214 5.3877 0.00000 215 5.4644 0.00000 216 5.4644 0.00000 217 5.5066 0.00000 218 5.5067 0.00000 219 5.7311 0.00000 220 5.7313 0.00000 221 5.8398 0.00000 222 5.8401 0.00000 223 5.9186 0.00000 224 5.9186 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6388 2.00000 2 -27.6337 2.00000 3 -26.3759 2.00000 4 -26.3497 2.00000 5 -26.2491 2.00000 6 -26.2178 2.00000 7 -25.5379 2.00000 8 -25.5375 2.00000 9 -24.7462 2.00000 10 -24.7458 2.00000 11 -24.6993 2.00000 12 -24.6459 2.00000 13 -24.5579 2.00000 14 -24.5576 2.00000 15 -24.1037 2.00000 16 -24.0823 2.00000 17 -23.5040 2.00000 18 -23.4772 2.00000 19 -23.4437 2.00000 20 -23.3924 2.00000 21 -23.3197 2.00000 22 -23.2857 2.00000 23 -22.8909 2.00000 24 -22.8847 2.00000 25 -22.7121 2.00000 26 -22.7057 2.00000 27 -22.0312 2.00000 28 -22.0302 2.00000 29 -21.8451 2.00000 30 -21.8442 2.00000 31 -21.4319 2.00000 32 -21.3824 2.00000 33 -21.2624 2.00000 34 -21.2109 2.00000 35 -20.6547 2.00000 36 -20.6390 2.00000 37 -20.5854 2.00000 38 -20.5781 2.00000 39 -20.3331 2.00000 40 -20.3041 2.00000 41 -14.2906 2.00000 42 -14.2858 2.00000 43 -14.1241 2.00000 44 -14.0549 2.00000 45 -14.0500 2.00000 46 -13.9217 2.00000 47 -13.3613 2.00000 48 -13.3340 2.00000 49 -12.8591 2.00000 50 -12.8373 2.00000 51 -12.6150 2.00000 52 -12.5835 2.00000 53 -12.1604 2.00000 54 -11.8354 2.00000 55 -11.4547 2.00000 56 -11.4415 2.00000 57 -11.2463 2.00000 58 -11.1988 2.00000 59 -11.1772 2.00000 60 -11.0272 2.00000 61 -10.8482 2.00000 62 -10.8436 2.00000 63 -10.8259 2.00000 64 -10.7477 2.00000 65 -10.6275 2.00000 66 -10.5133 2.00000 67 -10.4267 2.00000 68 -10.3656 2.00000 69 -10.3494 2.00000 70 -10.1978 2.00000 71 -10.1079 2.00000 72 -10.0328 2.00000 73 -9.8411 2.00000 74 -9.8282 2.00000 75 -9.7757 2.00000 76 -9.6761 2.00000 77 -9.6407 2.00000 78 -9.6326 2.00000 79 -9.5848 2.00000 80 -9.3868 2.00000 81 -9.2852 2.00000 82 -9.2595 2.00000 83 -9.2212 2.00000 84 -9.1033 2.00000 85 -9.0352 2.00000 86 -9.0067 2.00000 87 -8.8089 2.00000 88 -8.6884 2.00000 89 -8.3473 2.00000 90 -8.3011 2.00000 91 -8.1942 2.00000 92 -8.0536 2.00000 93 -7.9943 2.00000 94 -7.9771 2.00000 95 -7.9713 2.00000 96 -7.9526 2.00000 97 -7.8124 2.00000 98 -7.8098 2.00000 99 -7.7287 2.00000 100 -7.7002 2.00000 101 -7.5767 2.00000 102 -7.5686 2.00000 103 -7.4705 2.00000 104 -7.4384 2.00000 105 -7.3081 2.00000 106 -7.3079 2.00000 107 -7.2360 2.00000 108 -7.2260 2.00000 109 -7.1165 2.00000 110 -7.1119 2.00000 111 -6.9972 2.00000 112 -6.9956 2.00000 113 -6.9238 2.00000 114 -6.8771 2.00000 115 -6.8622 2.00000 116 -6.8217 2.00000 117 -6.7376 2.00000 118 -6.7177 2.00000 119 -6.6022 2.00000 120 -6.5451 2.00000 121 -6.4766 2.00000 122 -6.4465 2.00000 123 -6.3169 2.00000 124 -6.2478 2.00000 125 -6.0223 2.00000 126 -5.9893 2.00000 127 -5.5446 2.00000 128 -5.5227 2.00000 129 -5.2850 2.00000 130 -5.2739 2.00000 131 -5.1862 2.00000 132 -5.1258 2.00000 133 -5.0648 2.00000 134 -4.9793 2.00000 135 -4.9501 2.00000 136 -4.9198 2.00000 137 -4.7539 2.00000 138 -4.7334 2.00000 139 -4.5958 2.00000 140 -4.5955 2.00000 141 -4.5319 2.00000 142 -4.5097 2.00000 143 -4.4070 2.00000 144 -4.2398 2.00000 145 -4.1774 2.00000 146 -4.1486 2.00000 147 -4.0802 2.00000 148 -4.0597 2.00000 149 -3.9828 2.00000 150 -3.9796 2.00000 151 -3.9120 2.00000 152 -3.8784 2.00000 153 -3.5025 2.00000 154 -3.4885 2.00000 155 -2.6355 2.00000 156 -2.5865 2.00000 157 -2.4272 2.00000 158 -2.3916 2.00000 159 -2.2648 1.69218 160 -2.2636 1.67590 161 -1.8721 0.00000 162 -1.8485 0.00000 163 -0.8942 0.00000 164 -0.7856 0.00000 165 0.2085 0.00000 166 0.2692 0.00000 167 1.0014 0.00000 168 1.0746 0.00000 169 1.5953 0.00000 170 1.6549 0.00000 171 1.8637 0.00000 172 1.9175 0.00000 173 2.0212 0.00000 174 2.1332 0.00000 175 2.4417 0.00000 176 2.5213 0.00000 177 2.6772 0.00000 178 2.8012 0.00000 179 2.9013 0.00000 180 2.9796 0.00000 181 3.3356 0.00000 182 3.3468 0.00000 183 3.4640 0.00000 184 3.5019 0.00000 185 3.6332 0.00000 186 3.7537 0.00000 187 3.8057 0.00000 188 3.8231 0.00000 189 3.8696 0.00000 190 3.9044 0.00000 191 3.9772 0.00000 192 4.0321 0.00000 193 4.1167 0.00000 194 4.1276 0.00000 195 4.2942 0.00000 196 4.4205 0.00000 197 4.4329 0.00000 198 4.4609 0.00000 199 4.5440 0.00000 200 4.5706 0.00000 201 4.6380 0.00000 202 4.7288 0.00000 203 4.7354 0.00000 204 4.7580 0.00000 205 4.8751 0.00000 206 4.9467 0.00000 207 5.0091 0.00000 208 5.1066 0.00000 209 5.2224 0.00000 210 5.2499 0.00000 211 5.2846 0.00000 212 5.3221 0.00000 213 5.3756 0.00000 214 5.4364 0.00000 215 5.4593 0.00000 216 5.5784 0.00000 217 5.5862 0.00000 218 5.6324 0.00000 219 5.6646 0.00000 220 5.6922 0.00000 221 5.8364 0.00000 222 5.8470 0.00000 223 5.9054 0.00000 224 5.9407 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.669 0.000 0.001 0.000 0.001 0.004 0.001 9.669 30.897 0.001 0.007 0.002 0.003 0.014 0.004 0.000 0.001 6.938 0.001 -0.000 10.363 0.001 -0.001 0.001 0.007 0.001 6.937 0.001 0.001 10.362 0.001 0.000 0.002 -0.000 0.001 6.937 -0.001 0.001 10.361 0.001 0.003 10.363 0.001 -0.001 14.568 0.002 -0.002 0.004 0.014 0.001 10.362 0.001 0.002 14.567 0.002 0.001 0.004 -0.001 0.001 10.361 -0.002 0.002 14.565 -0.001 -0.001 0.002 0.000 0.001 0.002 0.000 0.001 0.000 0.001 0.004 0.001 0.000 0.005 0.001 0.000 0.000 0.000 -0.001 0.005 -0.001 -0.001 0.005 -0.001 0.000 0.001 0.000 0.001 0.006 0.000 0.001 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.899 -0.043 -0.007 -0.025 -0.005 0.001 0.003 0.000 0.009 0.007 -0.003 -0.001 0.016 -0.043 0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.001 -0.007 -0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.025 0.000 0.002 0.104 -0.001 -0.000 -0.011 0.000 -0.002 -0.000 0.004 0.006 -0.011 -0.005 -0.000 0.005 -0.001 0.115 -0.001 0.000 -0.013 -0.004 -0.002 0.006 -0.017 0.001 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 0.000 -0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.007 -0.000 0.003 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.012 -0.003 0.000 0.001 0.004 0.006 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 -0.001 0.000 -0.002 0.006 -0.017 0.000 -0.001 0.002 0.010 0.005 -0.011 0.045 -0.001 0.016 -0.001 -0.003 -0.011 0.001 0.000 0.001 -0.000 0.012 0.012 0.010 -0.001 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289712 Edisp (eV): -5.03130 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78359.96354 78162.31597-84692.75599 -190.04672 972.41487 370.33962 Hartree 83133.76436 83346.98323-77325.07095 -142.97567 482.62988 218.15294 E(xc) -1467.99682 -1470.89571 -1471.75800 -0.39649 2.76057 0.71657 Local ************************157701.56615 333.50724 -1335.48170 -548.17785 n-local -843.81514 -843.21454 -849.95587 1.18570 4.93058 0.38711 augment 204.02900 214.89328 216.97765 -0.21269 -7.86142 -2.58134 Kinetic 6020.82044 6172.12851 6210.69374 -2.27626 -118.27528 -36.14358 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.44609 -6.93711 -5.93866 -0.05244 0.31458 -0.01965 ------------------------------------------------------------------------------------- Total 3.45197 -0.33430 -3.50328 -1.26733 1.43209 2.67382 in kB 2.97974 -0.28857 -3.02404 -1.09396 1.23618 2.30804 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.390E+01 -.446E+01 0.150E+03 0.370E+01 0.428E+01 -.151E+03 0.183E+00 0.215E+00 0.810E+00 -.780E-04 0.147E-02 -.165E-02 -.390E+01 -.446E+01 0.150E+03 0.370E+01 0.428E+01 -.151E+03 0.183E+00 0.215E+00 0.810E+00 0.493E-03 -.113E-02 -.212E-02 -.113E+01 -.356E+01 -.277E+03 0.777E+00 0.372E+01 0.275E+03 0.450E+00 -.504E-01 0.207E+01 -.325E-04 0.133E-03 -.252E-02 -.113E+01 -.356E+01 -.277E+03 0.777E+00 0.372E+01 0.275E+03 0.450E+00 -.504E-01 0.207E+01 -.257E-04 0.816E-04 -.255E-02 0.578E+01 -.139E+02 -.267E+03 -.700E+01 0.144E+02 0.262E+03 0.124E+01 -.335E+00 0.435E+01 0.969E-03 0.438E-03 -.670E-02 0.810E+01 0.681E+01 0.100E+04 -.922E+01 -.791E+01 -.101E+04 0.106E+01 0.102E+01 0.540E+01 0.189E-02 0.103E-02 -.331E-02 0.578E+01 -.139E+02 -.267E+03 -.700E+01 0.144E+02 0.262E+03 0.124E+01 -.335E+00 0.435E+01 0.810E-03 -.395E-04 -.751E-02 0.810E+01 0.681E+01 0.100E+04 -.922E+01 -.791E+01 -.101E+04 0.106E+01 0.102E+01 0.540E+01 -.304E-03 -.151E-02 0.130E-01 -.145E+03 0.122E+03 -.358E+03 0.174E+03 -.146E+03 0.364E+03 -.291E+02 0.240E+02 -.575E+01 -.485E-03 0.241E-02 -.660E-02 0.213E+03 -.169E+03 0.111E+04 -.246E+03 0.201E+03 -.112E+04 0.322E+02 -.317E+02 0.133E+02 0.242E-02 0.509E-02 0.735E-02 -.145E+03 0.122E+03 -.358E+03 0.174E+03 -.146E+03 0.364E+03 -.291E+02 0.240E+02 -.575E+01 -.471E-03 0.234E-02 -.592E-02 0.213E+03 -.169E+03 0.111E+04 -.246E+03 0.201E+03 -.112E+04 0.322E+02 -.317E+02 0.133E+02 0.139E-01 -.117E-01 0.651E-02 0.104E+02 -.137E+03 -.669E+03 -.125E+02 0.161E+03 0.695E+03 0.218E+01 -.246E+02 -.267E+02 0.532E-03 -.792E-02 -.698E-02 -.122E+00 0.218E+03 0.127E+04 0.895E+00 -.256E+03 -.131E+04 -.808E+00 0.379E+02 0.370E+02 -.769E-03 0.130E-01 0.122E-01 0.104E+02 -.137E+03 -.669E+03 -.125E+02 0.161E+03 0.695E+03 0.218E+01 -.246E+02 -.267E+02 0.471E-03 -.836E-02 -.716E-02 -.121E+00 0.218E+03 0.127E+04 0.895E+00 -.256E+03 -.131E+04 -.808E+00 0.379E+02 0.370E+02 -.124E-02 -.581E-02 0.472E-02 -.507E+02 -.115E+03 0.234E+03 0.600E+02 0.135E+03 -.278E+03 -.938E+01 -.199E+02 0.433E+02 -.466E-03 0.508E-02 -.850E-02 0.715E+02 0.116E+03 0.547E+03 -.786E+02 -.131E+03 -.518E+03 0.701E+01 0.152E+02 -.300E+02 0.401E-02 0.949E-02 -.109E-01 -.507E+02 -.115E+03 0.234E+03 0.600E+02 0.135E+03 -.278E+03 -.938E+01 -.199E+02 0.433E+02 -.824E-03 0.330E-02 -.951E-02 0.715E+02 0.116E+03 0.547E+03 -.786E+02 -.131E+03 -.518E+03 0.701E+01 0.152E+02 -.300E+02 -.167E-04 -.265E-02 0.852E-02 0.199E+03 0.116E+03 -.258E+03 -.237E+03 -.141E+03 0.257E+03 0.373E+02 0.242E+02 0.112E+01 0.434E-02 -.241E-02 -.264E-02 -.270E+03 -.966E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.176E+02 0.389E+01 -.124E-01 -.853E-02 0.403E-02 0.199E+03 0.116E+03 -.258E+03 -.237E+03 -.141E+03 0.257E+03 0.373E+02 0.242E+02 0.112E+01 0.417E-02 -.245E-02 -.378E-02 -.270E+03 -.966E+02 0.102E+04 0.309E+03 0.114E+03 -.102E+04 -.391E+02 -.176E+02 0.389E+01 0.708E-03 0.137E-02 0.887E-02 -.913E+01 -.218E+02 0.214E+03 -.124E+02 0.196E+02 -.244E+03 0.217E+02 0.219E+01 0.301E+02 0.210E-02 0.539E-03 -.115E-01 0.314E+02 0.484E+02 0.607E+03 -.242E+02 -.564E+02 -.578E+03 -.717E+01 0.770E+01 -.295E+02 -.673E-02 0.418E-03 0.111E-02 -.913E+01 -.218E+02 0.214E+03 -.124E+02 0.196E+02 -.244E+03 0.217E+02 0.219E+01 0.301E+02 0.148E-02 -.269E-02 -.107E-01 0.314E+02 0.484E+02 0.607E+03 -.242E+02 -.564E+02 -.578E+03 -.717E+01 0.770E+01 -.295E+02 -.624E-03 -.124E-01 -.631E-03 -.309E+02 0.350E+02 0.316E+02 0.689E+02 -.484E+02 -.358E+02 -.382E+02 0.134E+02 0.439E+01 -.715E-04 -.977E-03 -.847E-02 0.430E+02 -.648E+02 0.769E+03 -.700E+02 0.756E+02 -.759E+03 0.271E+02 -.108E+02 -.102E+02 -.286E-02 -.788E-02 0.396E-02 -.309E+02 0.350E+02 0.316E+02 0.689E+02 -.484E+02 -.358E+02 -.382E+02 0.134E+02 0.439E+01 -.669E-03 0.153E-02 -.860E-02 0.429E+02 -.649E+02 0.769E+03 -.700E+02 0.756E+02 -.759E+03 0.271E+02 -.108E+02 -.102E+02 0.177E-02 0.100E-01 0.422E-02 0.606E+02 -.559E+01 0.224E+03 -.937E+02 0.215E+02 -.212E+03 0.329E+02 -.158E+02 -.126E+02 -.366E-02 0.132E-02 -.859E-02 -.488E+02 0.870E+00 0.489E+03 0.320E+02 -.246E+02 -.467E+03 0.169E+02 0.235E+02 -.220E+02 -.454E-02 -.260E-02 -.144E-01 0.606E+02 -.559E+01 0.224E+03 -.937E+02 0.215E+02 -.212E+03 0.329E+02 -.158E+02 -.126E+02 -.269E-02 -.250E-03 -.152E-01 -.488E+02 0.872E+00 0.489E+03 0.320E+02 -.246E+02 -.467E+03 0.169E+02 0.235E+02 -.220E+02 -.375E-03 -.528E-02 -.658E-02 0.173E+02 0.178E+02 -.772E+03 -.284E+02 -.206E+02 0.799E+03 0.109E+02 0.286E+01 -.273E+02 -.258E-02 0.662E-02 -.576E-02 -.423E+02 0.678E+01 -.981E+03 0.296E+02 0.110E+01 0.945E+03 0.127E+02 -.787E+01 0.363E+02 -.238E-02 0.687E-02 -.616E-02 0.173E+02 0.178E+02 -.772E+03 -.284E+02 -.206E+02 0.799E+03 0.109E+02 0.286E+01 -.273E+02 -.259E-02 0.639E-02 -.571E-02 -.423E+02 0.678E+01 -.981E+03 0.296E+02 0.110E+01 0.945E+03 0.127E+02 -.787E+01 0.363E+02 -.238E-02 0.683E-02 -.626E-02 -.804E+01 -.152E+00 -.793E+03 0.235E+02 -.204E+02 0.808E+03 -.156E+02 0.204E+02 -.150E+02 -.319E-02 -.538E-02 -.416E-02 -.545E+01 0.814E+01 -.104E+04 0.416E+02 -.145E+01 0.105E+04 -.362E+02 -.668E+01 -.646E+01 0.460E-02 -.409E-02 -.942E-02 -.804E+01 -.152E+00 -.793E+03 0.235E+02 -.204E+02 0.808E+03 -.156E+02 0.204E+02 -.150E+02 -.322E-02 -.517E-02 -.422E-02 -.545E+01 0.814E+01 -.104E+04 0.416E+02 -.145E+01 0.105E+04 -.362E+02 -.668E+01 -.646E+01 0.458E-02 -.408E-02 -.933E-02 0.465E+01 -.390E+02 -.106E+04 -.509E+01 0.461E+02 0.102E+04 0.408E+00 -.714E+01 0.417E+02 0.345E-03 0.156E-03 -.657E-03 -.149E+02 0.660E+01 -.514E+03 0.164E+02 -.863E+01 0.543E+03 -.152E+01 0.205E+01 -.290E+02 0.147E-02 0.183E-02 -.105E-01 0.465E+01 -.390E+02 -.106E+04 -.509E+01 0.461E+02 0.102E+04 0.408E+00 -.714E+01 0.417E+02 0.345E-03 0.195E-03 -.663E-03 -.149E+02 0.660E+01 -.514E+03 0.164E+02 -.863E+01 0.543E+03 -.152E+01 0.205E+01 -.290E+02 0.140E-02 0.195E-02 -.994E-02 -.162E+01 -.388E+02 -.464E+02 0.377E+00 0.439E+02 0.530E+02 0.121E+01 -.502E+01 -.655E+01 0.132E-03 -.146E-04 -.199E-02 0.433E+01 0.288E+02 0.181E+03 -.256E+01 -.326E+02 -.187E+03 -.186E+01 0.391E+01 0.572E+01 -.118E-02 0.136E-02 0.133E-02 -.162E+01 -.388E+02 -.464E+02 0.377E+00 0.439E+02 0.530E+02 0.121E+01 -.502E+01 -.655E+01 0.893E-04 -.265E-03 -.180E-02 0.433E+01 0.288E+02 0.181E+03 -.256E+01 -.326E+02 -.187E+03 -.186E+01 0.391E+01 0.572E+01 0.115E-02 -.171E-02 -.156E-03 -.605E+02 0.203E+02 0.272E+02 0.676E+02 -.241E+02 -.266E+02 -.712E+01 0.389E+01 -.595E+00 -.154E-03 0.442E-03 -.171E-02 0.387E+02 -.181E+02 0.128E+03 -.439E+02 0.231E+02 -.130E+03 0.508E+01 -.495E+01 0.179E+01 -.522E-03 0.163E-02 -.782E-03 -.605E+02 0.203E+02 0.272E+02 0.676E+02 -.241E+02 -.266E+02 -.712E+01 0.389E+01 -.595E+00 -.314E-03 -.119E-03 -.164E-02 0.387E+02 -.181E+02 0.128E+03 -.439E+02 0.231E+02 -.130E+03 0.508E+01 -.495E+01 0.179E+01 0.176E-03 -.109E-02 0.565E-03 0.493E+02 0.351E+02 0.270E+02 -.562E+02 -.395E+02 -.281E+02 0.673E+01 0.444E+01 0.120E+01 0.213E-03 -.132E-03 -.155E-02 -.386E+02 -.248E+02 0.120E+03 0.449E+02 0.285E+02 -.120E+03 -.638E+01 -.366E+01 -.379E+00 -.781E-03 -.108E-02 0.812E-03 0.493E+02 0.351E+02 0.270E+02 -.562E+02 -.395E+02 -.281E+02 0.673E+01 0.444E+01 0.120E+01 0.132E-03 0.303E-03 -.149E-02 -.386E+02 -.249E+02 0.120E+03 0.449E+02 0.285E+02 -.120E+03 -.638E+01 -.366E+01 -.379E+00 0.852E-03 0.162E-02 -.324E-03 0.261E+02 -.490E+02 -.289E+02 -.284E+02 0.562E+02 0.320E+02 0.227E+01 -.716E+01 -.318E+01 0.288E-03 -.603E-03 -.166E-02 -.134E+02 0.260E+02 0.190E+03 0.144E+02 -.318E+02 -.195E+03 -.913E+00 0.586E+01 0.469E+01 -.759E-03 -.253E-02 0.344E-03 0.261E+02 -.490E+02 -.289E+02 -.284E+02 0.562E+02 0.320E+02 0.227E+01 -.716E+01 -.318E+01 0.219E-03 -.327E-03 -.187E-02 -.134E+02 0.260E+02 0.190E+03 0.144E+02 -.318E+02 -.195E+03 -.913E+00 0.586E+01 0.469E+01 0.489E-03 0.206E-02 0.766E-03 -.609E+02 0.798E+01 0.871E+01 0.691E+02 -.900E+01 -.587E+01 -.787E+01 0.903E+00 -.291E+01 -.179E-03 0.159E-03 -.147E-02 -.541E+01 -.787E+01 0.166E+03 0.289E+01 0.885E+01 -.172E+03 0.251E+01 -.824E+00 0.628E+01 -.985E-03 0.391E-04 -.122E-02 -.609E+02 0.798E+01 0.871E+01 0.691E+02 -.900E+01 -.587E+01 -.787E+01 0.903E+00 -.291E+01 -.255E-03 0.236E-05 -.240E-02 -.542E+01 -.787E+01 0.166E+03 0.289E+01 0.885E+01 -.172E+03 0.251E+01 -.824E+00 0.628E+01 0.898E-03 -.567E-03 0.156E-02 0.108E+02 0.302E+02 0.991E+02 -.113E+02 -.342E+02 -.104E+03 0.425E+00 0.401E+01 0.499E+01 -.228E-03 -.167E-03 -.120E-03 -.583E+02 -.554E+02 0.764E+02 0.644E+02 0.615E+02 -.753E+02 -.585E+01 -.600E+01 -.123E+01 -.285E-03 -.401E-03 -.144E-02 0.108E+02 0.302E+02 0.991E+02 -.113E+02 -.342E+02 -.104E+03 0.425E+00 0.401E+01 0.499E+01 0.821E-04 0.492E-04 -.204E-02 -.583E+02 -.554E+02 0.764E+02 0.644E+02 0.615E+02 -.753E+02 -.585E+01 -.600E+01 -.123E+01 0.146E-03 -.118E-03 -.562E-03 0.210E+02 -.216E+02 -.605E+02 -.229E+02 0.259E+02 0.557E+02 0.193E+01 -.429E+01 0.474E+01 -.133E-03 0.174E-03 -.135E-02 0.317E+02 0.516E+02 -.233E+03 -.357E+02 -.563E+02 0.238E+03 0.406E+01 0.474E+01 -.530E+01 -.483E-03 -.275E-04 0.357E-04 0.210E+02 -.216E+02 -.605E+02 -.229E+02 0.259E+02 0.557E+02 0.193E+01 -.429E+01 0.474E+01 -.133E-03 0.124E-03 -.131E-02 0.317E+02 0.516E+02 -.233E+03 -.357E+02 -.563E+02 0.238E+03 0.406E+01 0.474E+01 -.530E+01 -.482E-03 -.271E-04 0.255E-04 -.388E+02 0.193E+02 -.945E+02 0.445E+02 -.224E+02 0.918E+02 -.548E+01 0.301E+01 0.254E+01 0.144E-03 0.118E-03 -.150E-02 -.784E+02 -.228E+02 -.203E+03 0.859E+02 0.249E+02 0.206E+03 -.741E+01 -.212E+01 -.282E+01 0.114E-03 0.528E-03 -.517E-03 -.388E+02 0.193E+02 -.945E+02 0.445E+02 -.224E+02 0.918E+02 -.548E+01 0.301E+01 0.254E+01 0.136E-03 0.658E-04 -.150E-02 -.784E+02 -.228E+02 -.203E+03 0.859E+02 0.249E+02 0.206E+03 -.741E+01 -.212E+01 -.282E+01 0.112E-03 0.523E-03 -.529E-03 0.302E+02 0.758E+01 -.850E+02 -.349E+02 -.974E+01 0.816E+02 0.472E+01 0.225E+01 0.355E+01 -.587E-04 -.348E-03 -.137E-02 0.731E+02 -.324E+02 -.207E+03 -.799E+02 0.355E+02 0.210E+03 0.687E+01 -.319E+01 -.311E+01 -.129E-03 0.423E-04 -.571E-03 0.302E+02 0.758E+01 -.850E+02 -.349E+02 -.974E+01 0.816E+02 0.472E+01 0.225E+01 0.355E+01 -.606E-04 -.296E-03 -.137E-02 0.731E+02 -.324E+02 -.207E+03 -.799E+02 0.355E+02 0.210E+03 0.687E+01 -.319E+01 -.311E+01 -.130E-03 0.461E-04 -.560E-03 0.171E+01 -.697E+02 -.125E+03 -.202E+01 0.780E+02 0.124E+03 0.317E+00 -.837E+01 0.221E+00 0.551E-04 -.954E-04 -.142E-02 0.121E+02 0.468E+02 -.128E+03 -.139E+02 -.524E+02 0.124E+03 0.179E+01 0.569E+01 0.401E+01 0.765E-04 -.223E-03 -.134E-02 0.171E+01 -.697E+02 -.125E+03 -.202E+01 0.780E+02 0.124E+03 0.317E+00 -.837E+01 0.221E+00 0.518E-04 -.707E-04 -.145E-02 0.121E+02 0.468E+02 -.128E+03 -.139E+02 -.524E+02 0.124E+03 0.179E+01 0.569E+01 0.401E+01 0.739E-04 -.232E-03 -.132E-02 0.683E+02 0.310E+01 -.230E+03 -.749E+02 -.367E+01 0.235E+03 0.654E+01 0.568E+00 -.485E+01 -.113E-04 -.132E-03 0.484E-03 0.340E+02 0.552E+01 -.246E+02 -.401E+02 -.632E+01 0.208E+02 0.628E+01 0.878E+00 0.392E+01 -.180E-03 -.966E-05 -.170E-02 0.683E+02 0.310E+01 -.230E+03 -.749E+02 -.367E+01 0.235E+03 0.654E+01 0.568E+00 -.485E+01 -.129E-04 -.129E-03 0.484E-03 0.340E+02 0.552E+01 -.246E+02 -.401E+02 -.632E+01 0.208E+02 0.628E+01 0.878E+00 0.392E+01 -.199E-03 0.921E-05 -.159E-02 -.680E+02 -.217E+01 -.230E+03 0.747E+02 0.204E+01 0.235E+03 -.666E+01 0.122E+00 -.478E+01 0.249E-03 -.493E-04 0.453E-03 -.345E+02 0.147E+01 -.210E+02 0.405E+02 -.173E+01 0.166E+02 -.602E+01 0.238E+00 0.447E+01 -.944E-04 0.166E-03 -.133E-02 -.680E+02 -.217E+01 -.230E+03 0.747E+02 0.204E+01 0.235E+03 -.666E+01 0.122E+00 -.478E+01 0.249E-03 -.530E-04 0.453E-03 -.345E+02 0.147E+01 -.210E+02 0.405E+02 -.173E+01 0.166E+02 -.602E+01 0.238E+00 0.447E+01 -.880E-04 0.139E-03 -.147E-02 ----------------------------------------------------------------------------------------------- -.450E+02 -.542E+02 -.430E+02 -.213E-12 -.607E-12 0.270E-11 0.450E+02 0.542E+02 0.432E+02 -.460E-02 -.146E-01 -.210E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04782 -0.05826 15.16884 -0.007268 0.030958 -0.010128 3.55742 4.89204 15.16884 -0.007268 0.030958 -0.010128 6.77056 8.97182 21.07314 0.089406 0.107519 -0.034091 3.16532 4.02152 21.07314 0.089406 0.107519 -0.034091 3.21516 8.15307 18.41847 0.006661 0.141830 -0.110056 4.01856 1.83115 12.43697 -0.062872 -0.069883 0.212429 6.82039 3.20277 18.41847 0.006661 0.141830 -0.110056 0.41333 6.78144 12.43697 -0.062872 -0.069883 0.212429 0.73580 2.25378 18.74746 0.069207 -0.088375 0.014166 6.58906 7.80899 12.20797 0.058948 -0.036858 -0.076095 4.34104 7.20407 18.74746 0.069207 -0.088375 0.014166 2.98382 2.85869 12.20797 0.058948 -0.036858 -0.076095 3.14753 9.17780 19.54255 0.072931 -0.136617 0.113713 4.03674 0.77692 11.43984 -0.035524 0.007892 -0.113361 6.75277 4.22750 19.54255 0.072931 -0.136617 0.113713 0.43151 5.72721 11.43984 -0.035524 0.007892 -0.113361 3.50856 8.80754 17.14614 -0.037081 0.006360 0.017689 3.73265 1.19107 13.83274 -0.045441 0.003697 -0.225572 7.11380 3.85724 17.14614 -0.037081 0.006360 0.017689 0.12741 6.14136 13.83274 -0.045441 0.003697 -0.225572 1.94567 7.39805 18.41780 -0.020637 -0.066684 -0.025205 5.37062 2.48792 12.56237 -0.151496 -0.103392 0.052534 5.55090 2.44776 18.41780 -0.020637 -0.066684 -0.025205 1.76538 7.43822 12.56237 -0.151496 -0.103392 0.052534 1.47880 0.66016 16.40388 0.174811 -0.042185 -0.070876 5.50837 9.15635 14.21286 0.017278 -0.328852 -0.029896 5.08404 5.61046 16.40388 0.174811 -0.042185 -0.070876 1.90313 4.20605 14.21286 0.017278 -0.328852 -0.029896 2.46028 4.97068 16.99937 -0.119461 -0.055328 0.218676 4.93676 4.87976 13.68744 0.078515 -0.026829 0.129578 6.06551 0.02038 16.99937 -0.119461 -0.055328 0.218676 1.33152 9.83005 13.68744 0.078515 -0.026829 0.129578 0.20503 7.81128 15.81970 -0.063930 0.175712 -0.121218 6.50788 1.94354 14.88504 0.074634 -0.255940 -0.128311 3.81027 2.86099 15.81970 -0.063930 0.175712 -0.121218 2.90264 6.89383 14.88504 0.074634 -0.255940 -0.128311 1.03520 0.39285 20.48889 -0.214656 0.139272 0.243791 1.04806 7.76609 22.06856 -0.022746 0.037078 -0.025809 4.64044 5.34314 20.48889 -0.214656 0.139272 0.243791 4.65329 2.81580 22.06856 -0.022746 0.037078 -0.025809 1.59513 5.19401 20.69146 -0.153663 -0.134279 0.035881 1.91483 2.52550 22.02027 -0.025197 0.011412 0.044797 5.20036 0.24371 20.69146 -0.153663 -0.134279 0.035881 5.52007 7.47580 22.02027 -0.025197 0.011412 0.044797 3.17623 5.17805 23.01016 -0.023320 0.037123 0.115145 3.19383 2.78273 19.52195 0.017342 0.010252 -0.160750 6.78147 0.22775 23.01016 -0.023320 0.037123 0.115145 6.79907 7.73303 19.52195 0.017342 0.010252 -0.160750 1.35701 1.23394 17.18002 -0.057837 0.055602 0.032256 5.76820 8.61667 13.40243 -0.057775 0.145273 0.057104 4.96224 6.18423 17.18002 -0.057837 0.055602 0.032256 2.16296 3.66638 13.40243 -0.057775 0.145273 0.057104 2.34042 0.20054 16.50028 -0.096644 0.050686 -0.004656 4.82147 9.83351 13.95118 -0.063638 0.051806 -0.001043 5.94566 5.15084 16.50028 -0.096644 0.050686 -0.004656 1.21623 4.88322 13.95118 -0.063638 0.051806 -0.001043 1.63689 4.45485 16.86585 -0.091975 -0.004971 -0.014985 5.81152 5.36293 13.73575 -0.158922 -0.011669 -0.030753 5.24212 9.40515 16.86585 -0.091975 -0.004971 -0.014985 2.20628 0.41263 13.73575 -0.158922 -0.011669 -0.030753 2.16744 5.82568 17.37594 -0.007505 0.035940 -0.059355 5.07103 4.10365 13.07798 0.016711 0.117203 0.083961 5.77267 0.87539 17.37594 -0.007505 0.035940 -0.059355 1.46579 9.05394 13.07798 0.016711 0.117203 0.083961 1.11177 7.70304 16.14678 0.278063 -0.082743 -0.064646 6.14288 2.08319 13.94576 -0.027479 0.129986 0.128677 4.71701 2.75274 16.14678 0.278063 -0.082743 -0.064646 2.53764 7.03348 13.94576 -0.027479 0.129986 0.128677 0.16397 7.17073 15.01991 -0.061346 0.007310 0.139587 7.17872 2.63417 15.01076 0.250317 0.139024 -0.100892 3.76920 2.22044 15.01991 -0.061346 0.007310 0.139587 3.57348 7.58446 15.01076 0.250317 0.139024 -0.100892 0.75293 1.04808 19.76196 -0.019264 0.055018 -0.017825 0.58879 7.20264 22.72561 0.117005 0.024247 -0.044914 4.35817 5.99837 19.76196 -0.019264 0.055018 -0.017825 4.19402 2.25235 22.72561 0.117005 0.024247 -0.044914 1.85530 9.84336 20.09866 0.176131 -0.132484 -0.138849 1.92210 8.00985 22.43000 -0.019282 -0.017721 0.024930 5.46053 4.89306 20.09866 0.176131 -0.132484 -0.138849 5.52734 3.05955 22.43000 -0.019282 -0.017721 0.024930 0.82354 4.83970 20.11577 0.027126 0.080531 0.112669 1.08666 2.89402 22.38167 0.000954 -0.055365 -0.019807 4.42877 -0.11059 20.11577 0.027126 0.080531 0.112669 4.69190 7.84431 22.38167 0.000954 -0.055365 -0.019807 1.55497 6.16650 20.66121 0.025515 -0.010239 -0.137359 1.63809 1.73415 21.45999 0.006955 0.023036 -0.019753 5.16020 1.21620 20.66121 0.025515 -0.010239 -0.137359 5.24333 6.68444 21.45999 0.006955 0.023036 -0.019753 2.40660 5.10525 23.60942 -0.055882 -0.016631 -0.048485 2.35652 2.66649 18.98943 0.168543 0.077906 0.113358 6.01184 0.15495 23.60942 -0.055882 -0.016631 -0.048485 5.96176 7.61678 18.98943 0.168543 0.077906 0.113358 0.35095 0.20548 23.59976 0.052708 -0.020471 -0.066281 0.38480 7.70440 18.92053 -0.078923 -0.005158 0.010033 3.95619 5.15578 23.59976 0.052708 -0.020471 -0.066281 3.99003 2.75410 18.92053 -0.078923 -0.005158 0.010033 ----------------------------------------------------------------------------------- total drift: -0.003724 0.001502 0.015074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0217975450 eV energy without entropy= -501.9714892929 energy(sigma->0) = -501.99664342 d Force = 0.4096154E-01[ 0.355E-01, 0.464E-01] d Energy = 0.4083862E-01 0.123E-03 d Force =-0.6791294E+01[-0.669E+01,-0.689E+01] d Ewald =-0.6791130E+01-0.164E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040839 1 .order -0.040962 -0.046433 -0.035490 (g-gl).g = 0.230E+00 g.g = 0.238E+00 gl.gl = 0.202E+00 g(Force) = 0.238E+00 g(Stress)= 0.000E+00 ortho = 0.153E-01 gamma = 1.14032 trial = 0.18186 opt step = 0.72743 (harmonic = 0.77160) maximal distance =0.03842861 next E = -502.079466 (d E = -0.09851) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2220498E-01 (-0.4270546E+01) number of electron 320.0000013 magnetization augmentation part 24.3261629 magnetization free energy = -0.496968301083E+03 energy without entropy= -0.496927724922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2702216E+00 (-0.8496683E-01) number of electron 320.0000012 magnetization augmentation part 24.0845464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2454 0.2454 free energy = -0.497238522710E+03 energy without entropy= -0.497183830069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1663462E+00 (-0.4916625E-01) number of electron 320.0000013 magnetization augmentation part 24.3718923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5653 0.9893 0.1412 free energy = -0.497072176528E+03 energy without entropy= -0.497050786936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3181073E-01 (-0.1931562E-02) number of electron 320.0000013 magnetization augmentation part 24.3324553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 0.1453 1.0678 0.8011 free energy = -0.497040365796E+03 energy without entropy= -0.497004586784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4369905E-01 (-0.1878741E-01) number of electron 320.0000012 magnetization augmentation part 24.1939270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 2.1671 0.9723 0.1396 0.0996 free energy = -0.497084064842E+03 energy without entropy= -0.497038957785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4056999E-01 (-0.2775916E-02) number of electron 320.0000012 magnetization augmentation part 24.2177106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 2.1268 0.9581 0.5881 0.1418 0.0991 free energy = -0.497043494856E+03 energy without entropy= -0.496979887892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4451631E-02 (-0.3542343E-03) number of electron 320.0000013 magnetization augmentation part 24.3330174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8154 2.2799 0.8649 0.8649 0.6417 0.1421 0.0990 free energy = -0.497039043225E+03 energy without entropy= -0.497003004126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1123553E-02 (-0.7782983E-04) number of electron 320.0000013 magnetization augmentation part 24.2622071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 2.3746 1.2673 1.2673 0.7947 0.3836 0.1422 0.0990 free energy = -0.497037919672E+03 energy without entropy= -0.496980856076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1292938E-02 (-0.2212272E-04) number of electron 320.0000013 magnetization augmentation part 24.2831040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9402 2.5117 1.4116 1.4116 0.7593 0.7593 0.4265 0.1422 0.0990 free energy = -0.497036626734E+03 energy without entropy= -0.496984314224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3442777E-04 (-0.8739970E-05) number of electron 320.0000013 magnetization augmentation part 24.2843931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 2.5184 1.4293 1.4293 0.9395 0.9395 0.6969 0.4038 0.1422 0.0990 free energy = -0.497036592306E+03 energy without entropy= -0.496984589441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1625662E-03 (-0.1424280E-05) number of electron 320.0000013 magnetization augmentation part 24.2941884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 2.4550 1.4480 1.4480 1.4602 0.9260 0.7517 0.7517 0.4065 0.1422 0.0990 free energy = -0.497036429740E+03 energy without entropy= -0.496987047308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8036855E-05 (-0.6913139E-06) number of electron 320.0000013 magnetization augmentation part 24.2941884 magnetization free energy = -0.497036437777E+03 energy without entropy= -0.496987315841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2263 2 -41.2263 3 -44.3768 4 -44.3768 5 -99.2271 6 -96.2770 7 -99.2271 8 -96.2763 9 -79.0497 10 -76.0887 11 -79.0497 12 -76.0887 13 -79.1212 14 -75.8323 15 -79.1212 16 -75.8323 17 -78.6075 18 -76.3278 19 -78.6075 20 -76.3275 21 -78.7979 22 -76.2516 23 -78.7979 24 -76.2516 25 -78.1788 26 -76.8184 27 -78.1788 28 -76.8184 29 -78.0593 30 -76.6838 31 -78.0593 32 -76.6838 33 -77.2015 34 -77.4246 35 -77.2014 36 -77.4247 37 -80.1004 38 -81.6655 39 -80.1004 40 -81.6655 41 -79.9985 42 -80.8978 43 -79.9985 44 -80.8978 45 -81.6260 46 -79.4514 47 -81.6260 48 -79.4514 49 -42.1019 50 -39.8882 51 -42.1019 52 -39.8882 53 -41.8958 54 -39.9625 55 -41.8958 56 -39.9626 57 -41.7192 58 -39.9337 59 -41.7192 60 -39.9337 61 -41.9231 62 -39.9844 63 -41.9231 64 -39.9844 65 -41.2305 66 -40.2448 67 -41.2304 68 -40.2448 69 -39.9214 70 -41.2491 71 -39.9213 72 -41.2492 73 -42.9322 74 -45.3264 75 -42.9322 76 -45.3264 77 -42.9297 78 -45.4055 79 -42.9297 80 -45.4055 81 -42.6199 82 -44.9091 83 -42.6199 84 -44.9091 85 -43.8044 86 -43.7630 87 -43.8044 88 -43.7630 89 -45.3888 90 -42.6854 91 -45.3888 92 -42.6854 93 -45.3815 94 -42.6294 95 -45.3815 96 -42.6294 E-fermi : -2.2004 XC(G=0): -4.4088 alpha+bet : -3.1374 Fermi energy: -2.2004416925 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6825 2.00000 2 -27.6689 2.00000 3 -26.3812 2.00000 4 -26.3385 2.00000 5 -26.2415 2.00000 6 -26.2040 2.00000 7 -25.5187 2.00000 8 -25.5145 2.00000 9 -24.7629 2.00000 10 -24.7582 2.00000 11 -24.7448 2.00000 12 -24.6714 2.00000 13 -24.5317 2.00000 14 -24.5100 2.00000 15 -24.0624 2.00000 16 -24.0516 2.00000 17 -23.5733 2.00000 18 -23.5597 2.00000 19 -23.4525 2.00000 20 -23.4114 2.00000 21 -23.3958 2.00000 22 -23.3206 2.00000 23 -22.9242 2.00000 24 -22.8744 2.00000 25 -22.7724 2.00000 26 -22.7572 2.00000 27 -22.0861 2.00000 28 -22.0718 2.00000 29 -21.8442 2.00000 30 -21.8398 2.00000 31 -21.4984 2.00000 32 -21.3712 2.00000 33 -21.3136 2.00000 34 -21.2722 2.00000 35 -20.6716 2.00000 36 -20.6265 2.00000 37 -20.5581 2.00000 38 -20.5434 2.00000 39 -20.3804 2.00000 40 -20.2944 2.00000 41 -14.2754 2.00000 42 -14.2588 2.00000 43 -14.0867 2.00000 44 -14.0835 2.00000 45 -14.0296 2.00000 46 -13.7020 2.00000 47 -13.3066 2.00000 48 -13.2994 2.00000 49 -12.9020 2.00000 50 -12.7467 2.00000 51 -12.6299 2.00000 52 -12.4675 2.00000 53 -12.3119 2.00000 54 -12.0830 2.00000 55 -11.6240 2.00000 56 -11.4154 2.00000 57 -11.2878 2.00000 58 -11.1589 2.00000 59 -11.0883 2.00000 60 -10.9698 2.00000 61 -10.8759 2.00000 62 -10.8640 2.00000 63 -10.8047 2.00000 64 -10.7377 2.00000 65 -10.6861 2.00000 66 -10.6735 2.00000 67 -10.6228 2.00000 68 -10.3842 2.00000 69 -10.2962 2.00000 70 -10.2153 2.00000 71 -10.1076 2.00000 72 -9.9832 2.00000 73 -9.9020 2.00000 74 -9.8940 2.00000 75 -9.8803 2.00000 76 -9.7873 2.00000 77 -9.5865 2.00000 78 -9.5323 2.00000 79 -9.5271 2.00000 80 -9.4636 2.00000 81 -9.4352 2.00000 82 -9.3156 2.00000 83 -9.2606 2.00000 84 -9.0082 2.00000 85 -8.9193 2.00000 86 -8.8449 2.00000 87 -8.7584 2.00000 88 -8.7169 2.00000 89 -8.3500 2.00000 90 -8.3168 2.00000 91 -8.1968 2.00000 92 -8.1337 2.00000 93 -8.1045 2.00000 94 -8.0469 2.00000 95 -7.9684 2.00000 96 -7.8735 2.00000 97 -7.8591 2.00000 98 -7.7489 2.00000 99 -7.7393 2.00000 100 -7.6801 2.00000 101 -7.5056 2.00000 102 -7.4750 2.00000 103 -7.4613 2.00000 104 -7.3608 2.00000 105 -7.3370 2.00000 106 -7.3316 2.00000 107 -7.2602 2.00000 108 -7.2577 2.00000 109 -7.1948 2.00000 110 -7.0797 2.00000 111 -7.0320 2.00000 112 -6.9684 2.00000 113 -6.9501 2.00000 114 -6.8764 2.00000 115 -6.8712 2.00000 116 -6.8221 2.00000 117 -6.8210 2.00000 118 -6.7659 2.00000 119 -6.6240 2.00000 120 -6.5512 2.00000 121 -6.4737 2.00000 122 -6.4326 2.00000 123 -6.4137 2.00000 124 -6.3787 2.00000 125 -6.0526 2.00000 126 -5.9351 2.00000 127 -5.3996 2.00000 128 -5.3841 2.00000 129 -5.2601 2.00000 130 -5.2543 2.00000 131 -5.1641 2.00000 132 -5.1599 2.00000 133 -5.0872 2.00000 134 -5.0628 2.00000 135 -5.0075 2.00000 136 -4.9908 2.00000 137 -4.8503 2.00000 138 -4.6763 2.00000 139 -4.6692 2.00000 140 -4.5983 2.00000 141 -4.5592 2.00000 142 -4.4521 2.00000 143 -4.3147 2.00000 144 -4.3115 2.00000 145 -4.1697 2.00000 146 -4.1420 2.00000 147 -4.1085 2.00000 148 -4.0729 2.00000 149 -4.0054 2.00000 150 -4.0006 2.00000 151 -3.9363 2.00000 152 -3.9283 2.00000 153 -3.5658 2.00000 154 -3.5364 2.00000 155 -2.6364 2.00000 156 -2.5581 2.00000 157 -2.5531 2.00000 158 -2.4351 2.00000 159 -2.3676 2.00000 160 -2.2385 1.71874 161 -2.2214 1.44678 162 -1.3213 0.00000 163 -1.0135 0.00000 164 -0.2842 0.00000 165 0.1570 0.00000 166 0.5987 0.00000 167 0.9704 0.00000 168 1.0839 0.00000 169 1.2536 0.00000 170 1.4126 0.00000 171 1.4556 0.00000 172 2.0169 0.00000 173 2.0753 0.00000 174 2.3413 0.00000 175 2.3738 0.00000 176 2.5900 0.00000 177 2.6283 0.00000 178 2.7034 0.00000 179 3.0154 0.00000 180 3.0341 0.00000 181 3.2359 0.00000 182 3.2872 0.00000 183 3.2900 0.00000 184 3.5528 0.00000 185 3.5810 0.00000 186 3.6496 0.00000 187 3.6581 0.00000 188 3.7409 0.00000 189 3.8853 0.00000 190 3.8863 0.00000 191 4.0329 0.00000 192 4.0589 0.00000 193 4.1423 0.00000 194 4.1657 0.00000 195 4.2880 0.00000 196 4.2913 0.00000 197 4.3137 0.00000 198 4.4325 0.00000 199 4.4642 0.00000 200 4.5075 0.00000 201 4.6015 0.00000 202 4.6566 0.00000 203 4.8740 0.00000 204 4.9540 0.00000 205 4.9581 0.00000 206 5.0073 0.00000 207 5.0257 0.00000 208 5.0521 0.00000 209 5.1765 0.00000 210 5.2269 0.00000 211 5.2841 0.00000 212 5.3668 0.00000 213 5.4215 0.00000 214 5.5136 0.00000 215 5.5449 0.00000 216 5.6238 0.00000 217 5.6414 0.00000 218 5.6900 0.00000 219 5.6930 0.00000 220 5.7142 0.00000 221 5.8038 0.00000 222 5.8906 0.00000 223 5.9607 0.00000 224 6.0531 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6769 2.00000 2 -27.6700 2.00000 3 -26.3710 2.00000 4 -26.3499 2.00000 5 -26.2308 2.00000 6 -26.2123 2.00000 7 -25.5190 2.00000 8 -25.5169 2.00000 9 -24.7546 2.00000 10 -24.7479 2.00000 11 -24.7225 2.00000 12 -24.6657 2.00000 13 -24.5670 2.00000 14 -24.5476 2.00000 15 -24.1023 2.00000 16 -24.1014 2.00000 17 -23.5602 2.00000 18 -23.5534 2.00000 19 -23.4266 2.00000 20 -23.4079 2.00000 21 -23.3229 2.00000 22 -23.2927 2.00000 23 -22.9429 2.00000 24 -22.9193 2.00000 25 -22.7448 2.00000 26 -22.7344 2.00000 27 -22.0828 2.00000 28 -22.0755 2.00000 29 -21.8476 2.00000 30 -21.8452 2.00000 31 -21.4592 2.00000 32 -21.3874 2.00000 33 -21.3089 2.00000 34 -21.2972 2.00000 35 -20.6584 2.00000 36 -20.6351 2.00000 37 -20.5627 2.00000 38 -20.5559 2.00000 39 -20.3494 2.00000 40 -20.3072 2.00000 41 -14.2561 2.00000 42 -14.2449 2.00000 43 -14.1150 2.00000 44 -14.0900 2.00000 45 -14.0524 2.00000 46 -13.9615 2.00000 47 -13.3115 2.00000 48 -13.3062 2.00000 49 -12.9023 2.00000 50 -12.7951 2.00000 51 -12.6478 2.00000 52 -12.5116 2.00000 53 -12.1898 2.00000 54 -11.8796 2.00000 55 -11.5211 2.00000 56 -11.3900 2.00000 57 -11.3404 2.00000 58 -11.2988 2.00000 59 -11.0136 2.00000 60 -10.9973 2.00000 61 -10.8674 2.00000 62 -10.8231 2.00000 63 -10.7824 2.00000 64 -10.7183 2.00000 65 -10.6142 2.00000 66 -10.6093 2.00000 67 -10.4870 2.00000 68 -10.4356 2.00000 69 -10.2681 2.00000 70 -10.2680 2.00000 71 -10.1101 2.00000 72 -10.0262 2.00000 73 -9.8545 2.00000 74 -9.8416 2.00000 75 -9.7627 2.00000 76 -9.7267 2.00000 77 -9.6841 2.00000 78 -9.6187 2.00000 79 -9.5526 2.00000 80 -9.5206 2.00000 81 -9.3613 2.00000 82 -9.2465 2.00000 83 -9.1717 2.00000 84 -8.9914 2.00000 85 -8.9824 2.00000 86 -8.9407 2.00000 87 -8.7581 2.00000 88 -8.7463 2.00000 89 -8.3564 2.00000 90 -8.3413 2.00000 91 -8.1559 2.00000 92 -8.1218 2.00000 93 -8.0987 2.00000 94 -8.0579 2.00000 95 -7.9702 2.00000 96 -7.8901 2.00000 97 -7.8502 2.00000 98 -7.8120 2.00000 99 -7.7408 2.00000 100 -7.7100 2.00000 101 -7.6156 2.00000 102 -7.5872 2.00000 103 -7.4078 2.00000 104 -7.3656 2.00000 105 -7.3654 2.00000 106 -7.3446 2.00000 107 -7.2292 2.00000 108 -7.1864 2.00000 109 -7.1390 2.00000 110 -7.0968 2.00000 111 -7.0592 2.00000 112 -7.0270 2.00000 113 -6.9088 2.00000 114 -6.8969 2.00000 115 -6.8642 2.00000 116 -6.8317 2.00000 117 -6.7817 2.00000 118 -6.7534 2.00000 119 -6.5705 2.00000 120 -6.5424 2.00000 121 -6.4883 2.00000 122 -6.4580 2.00000 123 -6.4156 2.00000 124 -6.4154 2.00000 125 -6.0249 2.00000 126 -5.9478 2.00000 127 -5.5081 2.00000 128 -5.5077 2.00000 129 -5.3577 2.00000 130 -5.2999 2.00000 131 -5.1728 2.00000 132 -5.1477 2.00000 133 -5.0872 2.00000 134 -5.0147 2.00000 135 -4.9870 2.00000 136 -4.9512 2.00000 137 -4.7968 2.00000 138 -4.7344 2.00000 139 -4.6831 2.00000 140 -4.6714 2.00000 141 -4.5475 2.00000 142 -4.4876 2.00000 143 -4.3477 2.00000 144 -4.3153 2.00000 145 -4.1474 2.00000 146 -4.1462 2.00000 147 -4.0835 2.00000 148 -4.0761 2.00000 149 -3.9954 2.00000 150 -3.9726 2.00000 151 -3.9221 2.00000 152 -3.9080 2.00000 153 -3.5613 2.00000 154 -3.5423 2.00000 155 -2.6142 2.00000 156 -2.5716 2.00000 157 -2.4126 2.00000 158 -2.3793 2.00000 159 -2.2418 1.75809 160 -2.2333 1.64788 161 -2.1833 0.62822 162 -1.3098 0.00000 163 -0.9269 0.00000 164 -0.4250 0.00000 165 -0.2640 0.00000 166 0.2974 0.00000 167 0.5388 0.00000 168 1.1322 0.00000 169 1.5224 0.00000 170 1.6736 0.00000 171 1.9399 0.00000 172 1.9670 0.00000 173 2.4256 0.00000 174 2.5132 0.00000 175 2.5411 0.00000 176 2.6716 0.00000 177 2.7867 0.00000 178 2.8504 0.00000 179 2.9892 0.00000 180 3.0321 0.00000 181 3.1837 0.00000 182 3.1976 0.00000 183 3.4672 0.00000 184 3.5310 0.00000 185 3.5796 0.00000 186 3.6571 0.00000 187 3.7185 0.00000 188 3.8067 0.00000 189 3.8292 0.00000 190 3.9017 0.00000 191 3.9698 0.00000 192 4.0746 0.00000 193 4.0936 0.00000 194 4.1584 0.00000 195 4.2218 0.00000 196 4.2557 0.00000 197 4.3666 0.00000 198 4.4518 0.00000 199 4.4552 0.00000 200 4.5166 0.00000 201 4.5722 0.00000 202 4.6051 0.00000 203 4.6431 0.00000 204 4.7507 0.00000 205 4.7830 0.00000 206 4.7909 0.00000 207 4.9659 0.00000 208 5.0642 0.00000 209 5.1632 0.00000 210 5.1716 0.00000 211 5.2668 0.00000 212 5.2930 0.00000 213 5.3130 0.00000 214 5.4304 0.00000 215 5.5696 0.00000 216 5.5710 0.00000 217 5.6053 0.00000 218 5.6426 0.00000 219 5.7292 0.00000 220 5.7648 0.00000 221 5.7963 0.00000 222 5.9149 0.00000 223 5.9427 0.00000 224 6.0182 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6757 2.00000 2 -27.6757 2.00000 3 -26.3627 2.00000 4 -26.3627 2.00000 5 -26.2200 2.00000 6 -26.2200 2.00000 7 -25.5167 2.00000 8 -25.5167 2.00000 9 -24.7516 2.00000 10 -24.7514 2.00000 11 -24.7197 2.00000 12 -24.7197 2.00000 13 -24.5184 2.00000 14 -24.5183 2.00000 15 -24.0573 2.00000 16 -24.0573 2.00000 17 -23.5645 2.00000 18 -23.5645 2.00000 19 -23.4556 2.00000 20 -23.4556 2.00000 21 -23.3338 2.00000 22 -23.3338 2.00000 23 -22.9012 2.00000 24 -22.9012 2.00000 25 -22.7652 2.00000 26 -22.7652 2.00000 27 -22.0794 2.00000 28 -22.0793 2.00000 29 -21.8424 2.00000 30 -21.8424 2.00000 31 -21.4355 2.00000 32 -21.4355 2.00000 33 -21.2950 2.00000 34 -21.2950 2.00000 35 -20.6459 2.00000 36 -20.6458 2.00000 37 -20.5511 2.00000 38 -20.5510 2.00000 39 -20.3367 2.00000 40 -20.3366 2.00000 41 -14.2630 2.00000 42 -14.2630 2.00000 43 -14.0826 2.00000 44 -14.0826 2.00000 45 -13.8998 2.00000 46 -13.8998 2.00000 47 -13.3012 2.00000 48 -13.3012 2.00000 49 -12.8065 2.00000 50 -12.8065 2.00000 51 -12.4993 2.00000 52 -12.4993 2.00000 53 -12.2619 2.00000 54 -12.2618 2.00000 55 -11.4854 2.00000 56 -11.4854 2.00000 57 -11.2063 2.00000 58 -11.2063 2.00000 59 -11.0705 2.00000 60 -11.0705 2.00000 61 -10.8646 2.00000 62 -10.8646 2.00000 63 -10.7803 2.00000 64 -10.7803 2.00000 65 -10.7225 2.00000 66 -10.7225 2.00000 67 -10.4141 2.00000 68 -10.4141 2.00000 69 -10.2851 2.00000 70 -10.2851 2.00000 71 -10.1388 2.00000 72 -10.1388 2.00000 73 -9.9005 2.00000 74 -9.9005 2.00000 75 -9.6530 2.00000 76 -9.6530 2.00000 77 -9.6162 2.00000 78 -9.6162 2.00000 79 -9.4869 2.00000 80 -9.4869 2.00000 81 -9.3735 2.00000 82 -9.3735 2.00000 83 -9.1598 2.00000 84 -9.1598 2.00000 85 -8.9674 2.00000 86 -8.9674 2.00000 87 -8.7370 2.00000 88 -8.7370 2.00000 89 -8.3263 2.00000 90 -8.3263 2.00000 91 -8.1014 2.00000 92 -8.1014 2.00000 93 -7.9963 2.00000 94 -7.9963 2.00000 95 -7.9276 2.00000 96 -7.9276 2.00000 97 -7.7609 2.00000 98 -7.7609 2.00000 99 -7.6914 2.00000 100 -7.6914 2.00000 101 -7.6156 2.00000 102 -7.6156 2.00000 103 -7.4223 2.00000 104 -7.4223 2.00000 105 -7.3163 2.00000 106 -7.3163 2.00000 107 -7.2327 2.00000 108 -7.2327 2.00000 109 -7.2119 2.00000 110 -7.2118 2.00000 111 -7.0416 2.00000 112 -7.0416 2.00000 113 -6.9058 2.00000 114 -6.9058 2.00000 115 -6.8378 2.00000 116 -6.8378 2.00000 117 -6.7571 2.00000 118 -6.7571 2.00000 119 -6.6071 2.00000 120 -6.6071 2.00000 121 -6.4466 2.00000 122 -6.4466 2.00000 123 -6.3528 2.00000 124 -6.3528 2.00000 125 -6.0047 2.00000 126 -6.0047 2.00000 127 -5.3930 2.00000 128 -5.3930 2.00000 129 -5.2590 2.00000 130 -5.2590 2.00000 131 -5.1619 2.00000 132 -5.1619 2.00000 133 -5.0776 2.00000 134 -5.0776 2.00000 135 -5.0360 2.00000 136 -5.0360 2.00000 137 -4.7076 2.00000 138 -4.7076 2.00000 139 -4.5636 2.00000 140 -4.5636 2.00000 141 -4.5409 2.00000 142 -4.5409 2.00000 143 -4.3839 2.00000 144 -4.3839 2.00000 145 -4.1481 2.00000 146 -4.1481 2.00000 147 -4.0800 2.00000 148 -4.0800 2.00000 149 -4.0007 2.00000 150 -4.0007 2.00000 151 -3.9376 2.00000 152 -3.9375 2.00000 153 -3.5507 2.00000 154 -3.5507 2.00000 155 -2.5903 2.00000 156 -2.5902 2.00000 157 -2.4017 2.00000 158 -2.4017 2.00000 159 -2.2332 1.64655 160 -2.2332 1.64580 161 -2.1674 0.35011 162 -2.1674 0.35011 163 -0.2416 0.00000 164 -0.2416 0.00000 165 0.4053 0.00000 166 0.4053 0.00000 167 0.8464 0.00000 168 0.8464 0.00000 169 1.1656 0.00000 170 1.1656 0.00000 171 1.5921 0.00000 172 1.5921 0.00000 173 2.3323 0.00000 174 2.3324 0.00000 175 2.4271 0.00000 176 2.4271 0.00000 177 2.9390 0.00000 178 2.9390 0.00000 179 3.1384 0.00000 180 3.1385 0.00000 181 3.3287 0.00000 182 3.3287 0.00000 183 3.3686 0.00000 184 3.3686 0.00000 185 3.5428 0.00000 186 3.5429 0.00000 187 3.7350 0.00000 188 3.7351 0.00000 189 3.8529 0.00000 190 3.8529 0.00000 191 3.9893 0.00000 192 3.9893 0.00000 193 4.1134 0.00000 194 4.1134 0.00000 195 4.2783 0.00000 196 4.2783 0.00000 197 4.3783 0.00000 198 4.3784 0.00000 199 4.5322 0.00000 200 4.5323 0.00000 201 4.6375 0.00000 202 4.6379 0.00000 203 4.8673 0.00000 204 4.8674 0.00000 205 4.9578 0.00000 206 4.9578 0.00000 207 5.1071 0.00000 208 5.1073 0.00000 209 5.2033 0.00000 210 5.2033 0.00000 211 5.3304 0.00000 212 5.3304 0.00000 213 5.3954 0.00000 214 5.3956 0.00000 215 5.4465 0.00000 216 5.4466 0.00000 217 5.5103 0.00000 218 5.5104 0.00000 219 5.7305 0.00000 220 5.7307 0.00000 221 5.8371 0.00000 222 5.8373 0.00000 223 5.9037 0.00000 224 5.9038 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6759 2.00000 2 -27.6710 2.00000 3 -26.3718 2.00000 4 -26.3477 2.00000 5 -26.2369 2.00000 6 -26.2076 2.00000 7 -25.5183 2.00000 8 -25.5181 2.00000 9 -24.7515 2.00000 10 -24.7511 2.00000 11 -24.7242 2.00000 12 -24.6663 2.00000 13 -24.5603 2.00000 14 -24.5491 2.00000 15 -24.1128 2.00000 16 -24.0931 2.00000 17 -23.5608 2.00000 18 -23.5515 2.00000 19 -23.4474 2.00000 20 -23.3920 2.00000 21 -23.3199 2.00000 22 -23.2925 2.00000 23 -22.9364 2.00000 24 -22.9247 2.00000 25 -22.7448 2.00000 26 -22.7356 2.00000 27 -22.0803 2.00000 28 -22.0785 2.00000 29 -21.8483 2.00000 30 -21.8459 2.00000 31 -21.4421 2.00000 32 -21.3967 2.00000 33 -21.3245 2.00000 34 -21.2871 2.00000 35 -20.6652 2.00000 36 -20.6296 2.00000 37 -20.5611 2.00000 38 -20.5575 2.00000 39 -20.3457 2.00000 40 -20.3100 2.00000 41 -14.2569 2.00000 42 -14.2480 2.00000 43 -14.1242 2.00000 44 -14.0834 2.00000 45 -14.0758 2.00000 46 -13.9257 2.00000 47 -13.3239 2.00000 48 -13.2967 2.00000 49 -12.8479 2.00000 50 -12.8478 2.00000 51 -12.5985 2.00000 52 -12.5977 2.00000 53 -12.1766 2.00000 54 -11.8434 2.00000 55 -11.4468 2.00000 56 -11.4389 2.00000 57 -11.2764 2.00000 58 -11.2223 2.00000 59 -11.2105 2.00000 60 -11.0593 2.00000 61 -10.8607 2.00000 62 -10.8486 2.00000 63 -10.8202 2.00000 64 -10.7406 2.00000 65 -10.6272 2.00000 66 -10.5142 2.00000 67 -10.4430 2.00000 68 -10.3532 2.00000 69 -10.3518 2.00000 70 -10.1966 2.00000 71 -10.1249 2.00000 72 -10.0529 2.00000 73 -9.8690 2.00000 74 -9.8465 2.00000 75 -9.7934 2.00000 76 -9.6891 2.00000 77 -9.6368 2.00000 78 -9.6187 2.00000 79 -9.5575 2.00000 80 -9.4024 2.00000 81 -9.3072 2.00000 82 -9.2826 2.00000 83 -9.2223 2.00000 84 -9.1259 2.00000 85 -9.0365 2.00000 86 -9.0022 2.00000 87 -8.7955 2.00000 88 -8.6814 2.00000 89 -8.3628 2.00000 90 -8.3168 2.00000 91 -8.1646 2.00000 92 -8.0387 2.00000 93 -8.0088 2.00000 94 -7.9785 2.00000 95 -7.9582 2.00000 96 -7.9497 2.00000 97 -7.8200 2.00000 98 -7.8188 2.00000 99 -7.7429 2.00000 100 -7.7096 2.00000 101 -7.5767 2.00000 102 -7.5730 2.00000 103 -7.4829 2.00000 104 -7.4567 2.00000 105 -7.3374 2.00000 106 -7.3269 2.00000 107 -7.2518 2.00000 108 -7.2507 2.00000 109 -7.1314 2.00000 110 -7.1221 2.00000 111 -7.0152 2.00000 112 -7.0108 2.00000 113 -6.9508 2.00000 114 -6.8942 2.00000 115 -6.8768 2.00000 116 -6.8539 2.00000 117 -6.7639 2.00000 118 -6.7349 2.00000 119 -6.6503 2.00000 120 -6.5745 2.00000 121 -6.4845 2.00000 122 -6.4597 2.00000 123 -6.3781 2.00000 124 -6.2850 2.00000 125 -6.0246 2.00000 126 -6.0089 2.00000 127 -5.5191 2.00000 128 -5.4978 2.00000 129 -5.3169 2.00000 130 -5.3050 2.00000 131 -5.2138 2.00000 132 -5.1557 2.00000 133 -5.0804 2.00000 134 -4.9927 2.00000 135 -4.9817 2.00000 136 -4.9543 2.00000 137 -4.7907 2.00000 138 -4.7700 2.00000 139 -4.6365 2.00000 140 -4.6057 2.00000 141 -4.5466 2.00000 142 -4.5192 2.00000 143 -4.4183 2.00000 144 -4.2961 2.00000 145 -4.1687 2.00000 146 -4.1387 2.00000 147 -4.0916 2.00000 148 -4.0519 2.00000 149 -3.9828 2.00000 150 -3.9655 2.00000 151 -3.9479 2.00000 152 -3.9085 2.00000 153 -3.5540 2.00000 154 -3.5443 2.00000 155 -2.6266 2.00000 156 -2.5701 2.00000 157 -2.4048 2.00000 158 -2.3775 2.00000 159 -2.2374 1.70415 160 -2.2358 1.68262 161 -1.8401 0.00000 162 -1.8187 0.00000 163 -0.8632 0.00000 164 -0.7578 0.00000 165 0.2377 0.00000 166 0.3011 0.00000 167 1.0290 0.00000 168 1.0899 0.00000 169 1.6078 0.00000 170 1.6710 0.00000 171 1.8554 0.00000 172 1.8982 0.00000 173 2.0397 0.00000 174 2.1502 0.00000 175 2.4477 0.00000 176 2.5302 0.00000 177 2.6733 0.00000 178 2.7858 0.00000 179 2.8965 0.00000 180 2.9756 0.00000 181 3.3310 0.00000 182 3.3472 0.00000 183 3.4519 0.00000 184 3.4961 0.00000 185 3.6113 0.00000 186 3.7352 0.00000 187 3.8011 0.00000 188 3.8305 0.00000 189 3.8714 0.00000 190 3.8876 0.00000 191 3.9672 0.00000 192 4.0226 0.00000 193 4.0957 0.00000 194 4.1523 0.00000 195 4.3050 0.00000 196 4.4075 0.00000 197 4.4083 0.00000 198 4.4541 0.00000 199 4.5517 0.00000 200 4.5774 0.00000 201 4.6222 0.00000 202 4.6964 0.00000 203 4.7290 0.00000 204 4.7468 0.00000 205 4.8584 0.00000 206 4.9563 0.00000 207 5.0375 0.00000 208 5.1193 0.00000 209 5.2255 0.00000 210 5.2429 0.00000 211 5.2935 0.00000 212 5.3266 0.00000 213 5.3563 0.00000 214 5.4194 0.00000 215 5.4462 0.00000 216 5.5932 0.00000 217 5.5947 0.00000 218 5.6351 0.00000 219 5.6665 0.00000 220 5.6980 0.00000 221 5.8280 0.00000 222 5.8488 0.00000 223 5.9200 0.00000 224 5.9548 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.671 0.000 0.001 0.000 0.001 0.003 0.001 9.671 30.904 0.002 0.006 0.002 0.004 0.014 0.003 0.000 0.002 6.936 0.001 -0.000 10.362 0.001 -0.001 0.001 0.006 0.001 6.936 0.001 0.001 10.362 0.001 0.000 0.002 -0.000 0.001 6.936 -0.001 0.001 10.361 0.001 0.004 10.362 0.001 -0.001 14.569 0.002 -0.002 0.003 0.014 0.001 10.362 0.001 0.002 14.568 0.002 0.001 0.003 -0.001 0.001 10.361 -0.002 0.002 14.565 -0.001 -0.001 0.002 0.000 0.002 0.002 0.000 0.002 0.000 0.001 0.004 0.001 0.000 0.004 0.001 0.000 0.000 0.001 -0.001 0.005 -0.001 -0.001 0.005 -0.001 0.001 0.002 0.000 0.000 0.006 0.000 0.000 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.901 -0.043 -0.006 -0.027 -0.002 0.000 0.003 0.000 0.008 0.006 -0.004 -0.003 0.015 -0.043 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 -0.001 -0.006 -0.000 0.097 0.002 0.004 -0.010 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.027 0.001 0.002 0.103 -0.002 -0.000 -0.011 0.000 -0.002 -0.000 0.004 0.008 -0.011 -0.002 -0.000 0.004 -0.002 0.115 -0.001 0.000 -0.013 -0.004 -0.002 0.006 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.002 0.010 0.012 0.006 -0.000 0.003 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.012 -0.004 0.000 0.001 0.004 0.006 -0.000 -0.000 -0.001 0.002 0.003 0.018 -0.011 0.010 -0.003 0.000 -0.002 0.008 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 -0.001 0.015 -0.001 -0.003 -0.011 0.002 0.000 0.001 -0.000 0.012 0.012 0.010 -0.001 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289662 Edisp (eV): -5.03974 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78382.68405 78169.36520-84703.31912 -179.22853 944.45184 363.21769 Hartree 83144.40958 83351.98307-77325.07020 -136.80477 475.06562 218.06631 E(xc) -1468.19387 -1471.14339 -1472.01954 -0.36095 2.67002 0.69929 Local ************************157710.23505 317.49849 -1305.84164 -543.89058 n-local -843.79760 -842.93592 -850.38076 1.27578 4.54991 0.28654 augment 203.84743 215.02324 217.22415 -0.33276 -7.48156 -2.38095 Kinetic 6018.59570 6173.79032 6214.67007 -4.04693 -112.11920 -33.38307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.41870 -6.93872 -5.94776 -0.05310 0.30292 -0.02483 ------------------------------------------------------------------------------------- Total 4.07212 -0.14661 -1.86948 -2.05277 1.59792 2.59040 in kB 3.51506 -0.12656 -1.61374 -1.77196 1.37933 2.23604 external pressure = 0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.319E+01 -.462E+01 0.150E+03 0.303E+01 0.440E+01 -.151E+03 0.627E-01 0.199E+00 0.891E+00 0.793E-04 0.440E-03 -.297E-02 -.319E+01 -.462E+01 0.150E+03 0.303E+01 0.440E+01 -.151E+03 0.627E-01 0.199E+00 0.891E+00 0.257E-03 -.282E-03 -.305E-02 -.921E+00 -.384E+01 -.276E+03 0.568E+00 0.398E+01 0.274E+03 0.407E+00 -.110E+00 0.209E+01 -.915E-05 0.160E-03 -.417E-02 -.921E+00 -.384E+01 -.276E+03 0.568E+00 0.398E+01 0.274E+03 0.407E+00 -.110E+00 0.209E+01 -.671E-05 0.148E-03 -.418E-02 0.692E+01 -.147E+02 -.258E+03 -.818E+01 0.151E+02 0.254E+03 0.123E+01 -.518E+00 0.410E+01 0.317E-03 -.126E-03 -.170E-01 0.883E+01 0.105E+02 0.100E+04 -.987E+01 -.113E+02 -.101E+04 0.118E+01 0.498E+00 0.524E+01 0.753E-03 0.285E-03 -.380E-04 0.692E+01 -.147E+02 -.258E+03 -.818E+01 0.151E+02 0.254E+03 0.123E+01 -.518E+00 0.410E+01 0.253E-03 -.312E-03 -.172E-01 0.883E+01 0.105E+02 0.100E+04 -.987E+01 -.113E+02 -.101E+04 0.118E+01 0.498E+00 0.524E+01 -.681E-05 -.106E-03 0.352E-02 -.147E+03 0.123E+03 -.357E+03 0.176E+03 -.147E+03 0.363E+03 -.289E+02 0.237E+02 -.629E+01 -.208E-03 -.229E-03 -.168E-01 0.214E+03 -.172E+03 0.111E+04 -.246E+03 0.205E+03 -.112E+04 0.321E+02 -.324E+02 0.133E+02 0.986E-03 -.101E-02 0.664E-02 -.147E+03 0.123E+03 -.357E+03 0.176E+03 -.147E+03 0.363E+03 -.289E+02 0.237E+02 -.629E+01 -.216E-03 -.191E-03 -.166E-01 0.214E+03 -.172E+03 0.111E+04 -.246E+03 0.205E+03 -.112E+04 0.321E+02 -.324E+02 0.133E+02 0.303E-02 -.419E-02 0.685E-02 0.125E+02 -.137E+03 -.673E+03 -.147E+02 0.161E+03 0.701E+03 0.226E+01 -.238E+02 -.276E+02 -.218E-03 -.493E-03 -.165E-01 0.674E+00 0.218E+03 0.127E+04 0.309E-01 -.256E+03 -.131E+04 -.752E+00 0.378E+02 0.367E+02 0.729E-04 0.587E-02 0.130E-01 0.125E+02 -.137E+03 -.673E+03 -.147E+02 0.161E+03 0.701E+03 0.226E+01 -.238E+02 -.276E+02 -.240E-03 -.597E-03 -.165E-01 0.674E+00 0.218E+03 0.127E+04 0.309E-01 -.256E+03 -.131E+04 -.752E+00 0.378E+02 0.367E+02 0.472E-04 0.281E-02 0.118E-01 -.489E+02 -.116E+03 0.234E+03 0.581E+02 0.136E+03 -.277E+03 -.931E+01 -.204E+02 0.435E+02 -.112E-03 0.389E-03 -.149E-01 0.715E+02 0.117E+03 0.547E+03 -.783E+02 -.132E+03 -.517E+03 0.672E+01 0.150E+02 -.300E+02 0.492E-03 0.197E-02 -.637E-02 -.489E+02 -.116E+03 0.234E+03 0.581E+02 0.136E+03 -.277E+03 -.931E+01 -.204E+02 0.435E+02 -.250E-03 -.216E-03 -.151E-01 0.715E+02 0.117E+03 0.547E+03 -.783E+02 -.132E+03 -.517E+03 0.672E+01 0.150E+02 -.300E+02 -.384E-03 -.539E-04 -.383E-02 0.199E+03 0.119E+03 -.261E+03 -.236E+03 -.143E+03 0.260E+03 0.371E+02 0.247E+02 0.278E+00 0.105E-02 -.136E-04 -.161E-01 -.271E+03 -.971E+02 0.102E+04 0.310E+03 0.115E+03 -.102E+04 -.392E+02 -.177E+02 0.369E+01 -.315E-02 -.245E-02 0.455E-02 0.199E+03 0.119E+03 -.261E+03 -.236E+03 -.143E+03 0.260E+03 0.371E+02 0.247E+02 0.278E+00 0.965E-03 -.761E-04 -.164E-01 -.271E+03 -.971E+02 0.102E+04 0.310E+03 0.115E+03 -.102E+04 -.392E+02 -.177E+02 0.369E+01 -.163E-02 -.516E-03 0.496E-02 -.766E+01 -.221E+02 0.213E+03 -.144E+02 0.198E+02 -.243E+03 0.220E+02 0.250E+01 0.299E+02 0.278E-04 0.118E-02 -.134E-01 0.334E+02 0.484E+02 0.606E+03 -.272E+02 -.567E+02 -.576E+03 -.631E+01 0.825E+01 -.298E+02 -.419E-03 0.126E-02 -.511E-02 -.766E+01 -.221E+02 0.213E+03 -.144E+02 0.198E+02 -.243E+03 0.220E+02 0.250E+01 0.299E+02 -.227E-03 0.271E-03 -.131E-01 0.334E+02 0.484E+02 0.606E+03 -.272E+02 -.567E+02 -.576E+03 -.631E+01 0.825E+01 -.298E+02 0.136E-02 -.258E-02 -.549E-02 -.312E+02 0.344E+02 0.314E+02 0.693E+02 -.481E+02 -.357E+02 -.381E+02 0.134E+02 0.439E+01 0.428E-03 -.244E-04 -.142E-01 0.427E+02 -.651E+02 0.769E+03 -.699E+02 0.760E+02 -.758E+03 0.273E+02 -.108E+02 -.101E+02 -.660E-03 -.313E-02 -.152E-02 -.312E+02 0.344E+02 0.314E+02 0.693E+02 -.481E+02 -.357E+02 -.381E+02 0.134E+02 0.439E+01 0.187E-03 0.746E-03 -.143E-01 0.427E+02 -.651E+02 0.769E+03 -.699E+02 0.760E+02 -.758E+03 0.273E+02 -.108E+02 -.101E+02 0.598E-03 0.169E-02 -.150E-02 0.589E+02 -.610E+01 0.221E+03 -.910E+02 0.222E+02 -.207E+03 0.325E+02 -.159E+02 -.139E+02 0.999E-04 0.311E-03 -.109E-01 -.502E+02 -.597E+00 0.486E+03 0.341E+02 -.218E+02 -.462E+03 0.166E+02 0.224E+02 -.232E+02 -.913E-04 0.709E-03 -.893E-02 0.589E+02 -.609E+01 0.221E+03 -.910E+02 0.222E+02 -.207E+03 0.325E+02 -.159E+02 -.139E+02 0.449E-03 -.432E-03 -.127E-01 -.502E+02 -.597E+00 0.486E+03 0.341E+02 -.218E+02 -.462E+03 0.166E+02 0.224E+02 -.232E+02 0.124E-02 0.128E-03 -.676E-02 0.168E+02 0.184E+02 -.771E+03 -.275E+02 -.206E+02 0.799E+03 0.106E+02 0.216E+01 -.276E+02 -.101E-03 0.427E-03 -.141E-01 -.435E+02 0.661E+01 -.980E+03 0.308E+02 0.214E+01 0.944E+03 0.129E+02 -.867E+01 0.364E+02 -.153E-02 0.111E-02 -.919E-02 0.168E+02 0.184E+02 -.771E+03 -.275E+02 -.206E+02 0.799E+03 0.106E+02 0.216E+01 -.276E+02 -.106E-03 0.387E-03 -.141E-01 -.435E+02 0.661E+01 -.980E+03 0.308E+02 0.214E+01 0.944E+03 0.129E+02 -.867E+01 0.364E+02 -.153E-02 0.109E-02 -.920E-02 -.699E+01 -.237E+01 -.797E+03 0.217E+02 -.172E+02 0.814E+03 -.149E+02 0.199E+02 -.166E+02 0.364E-03 -.545E-03 -.138E-01 -.627E+01 0.831E+01 -.104E+04 0.427E+02 -.156E+01 0.105E+04 -.364E+02 -.673E+01 -.636E+01 0.646E-03 -.590E-03 -.825E-02 -.699E+01 -.237E+01 -.797E+03 0.217E+02 -.172E+02 0.814E+03 -.149E+02 0.199E+02 -.166E+02 0.353E-03 -.515E-03 -.139E-01 -.627E+01 0.831E+01 -.104E+04 0.427E+02 -.156E+01 0.105E+04 -.364E+02 -.673E+01 -.636E+01 0.640E-03 -.568E-03 -.824E-02 0.558E+01 -.406E+02 -.106E+04 -.631E+01 0.486E+02 0.102E+04 0.657E+00 -.792E+01 0.415E+02 0.839E-03 -.978E-03 -.322E-02 -.152E+02 0.634E+01 -.511E+03 0.166E+02 -.821E+01 0.540E+03 -.144E+01 0.190E+01 -.289E+02 -.306E-03 0.668E-04 -.159E-01 0.558E+01 -.406E+02 -.106E+04 -.631E+01 0.486E+02 0.102E+04 0.657E+00 -.792E+01 0.415E+02 0.837E-03 -.976E-03 -.323E-02 -.152E+02 0.634E+01 -.511E+03 0.166E+02 -.821E+01 0.540E+03 -.144E+01 0.190E+01 -.289E+02 -.331E-03 0.126E-03 -.158E-01 -.114E+01 -.387E+02 -.461E+02 -.108E+00 0.437E+02 0.525E+02 0.124E+01 -.498E+01 -.647E+01 0.102E-04 -.758E-04 -.278E-02 0.359E+01 0.282E+02 0.182E+03 -.172E+01 -.320E+02 -.188E+03 -.195E+01 0.386E+01 0.582E+01 0.130E-04 0.253E-03 0.486E-04 -.114E+01 -.387E+02 -.461E+02 -.108E+00 0.437E+02 0.525E+02 0.124E+01 -.498E+01 -.647E+01 -.699E-05 -.135E-03 -.272E-02 0.359E+01 0.282E+02 0.182E+03 -.172E+01 -.320E+02 -.188E+03 -.195E+01 0.386E+01 0.582E+01 0.611E-03 -.572E-03 -.286E-03 -.616E+02 0.202E+02 0.271E+02 0.691E+02 -.241E+02 -.264E+02 -.734E+01 0.391E+01 -.610E+00 -.167E-03 0.184E-03 -.230E-02 0.373E+02 -.182E+02 0.128E+03 -.422E+02 0.229E+02 -.130E+03 0.487E+01 -.490E+01 0.174E+01 0.777E-04 0.378E-03 -.802E-03 -.616E+02 0.202E+02 0.271E+02 0.691E+02 -.241E+02 -.264E+02 -.734E+01 0.391E+01 -.610E+00 -.232E-03 0.235E-04 -.225E-02 0.373E+02 -.182E+02 0.128E+03 -.422E+02 0.229E+02 -.130E+03 0.487E+01 -.490E+01 0.174E+01 0.253E-03 -.326E-03 -.491E-03 0.486E+02 0.356E+02 0.262E+02 -.553E+02 -.400E+02 -.274E+02 0.666E+01 0.449E+01 0.115E+01 -.136E-03 -.192E-03 -.241E-02 -.393E+02 -.248E+02 0.119E+03 0.457E+02 0.284E+02 -.119E+03 -.643E+01 -.364E+01 -.403E+00 -.309E-03 -.304E-03 -.201E-03 0.486E+02 0.356E+02 0.262E+02 -.553E+02 -.400E+02 -.274E+02 0.666E+01 0.449E+01 0.115E+01 -.172E-03 -.602E-04 -.242E-02 -.393E+02 -.248E+02 0.119E+03 0.457E+02 0.284E+02 -.119E+03 -.643E+01 -.364E+01 -.403E+00 0.124E-03 0.381E-03 -.451E-03 0.260E+02 -.501E+02 -.280E+02 -.284E+02 0.576E+02 0.312E+02 0.227E+01 -.731E+01 -.315E+01 0.967E-04 0.371E-04 -.253E-02 -.140E+02 0.265E+02 0.190E+03 0.150E+02 -.324E+02 -.195E+03 -.977E+00 0.593E+01 0.478E+01 -.267E-03 -.111E-02 0.334E-03 0.260E+02 -.501E+02 -.280E+02 -.284E+02 0.576E+02 0.312E+02 0.227E+01 -.731E+01 -.315E+01 0.702E-04 0.108E-03 -.261E-02 -.140E+02 0.265E+02 0.190E+03 0.150E+02 -.324E+02 -.195E+03 -.977E+00 0.593E+01 0.478E+01 0.420E-04 0.950E-04 0.439E-03 -.614E+02 0.748E+01 0.123E+02 0.690E+02 -.841E+01 -.993E+01 -.773E+01 0.869E+00 -.251E+01 0.670E-04 0.100E-03 -.216E-02 -.348E+01 -.782E+01 0.166E+03 0.590E+00 0.890E+01 -.172E+03 0.276E+01 -.857E+00 0.649E+01 -.472E-03 0.162E-03 -.111E-02 -.614E+02 0.748E+01 0.123E+02 0.690E+02 -.841E+01 -.993E+01 -.773E+01 0.869E+00 -.251E+01 0.306E-04 0.220E-04 -.242E-02 -.348E+01 -.782E+01 0.166E+03 0.590E+00 0.890E+01 -.172E+03 0.276E+01 -.857E+00 0.649E+01 0.983E-05 0.398E-04 -.434E-03 0.122E+02 0.309E+02 0.981E+02 -.128E+02 -.351E+02 -.103E+03 0.525E+00 0.410E+01 0.497E+01 -.434E-04 0.318E-04 -.128E-02 -.589E+02 -.531E+02 0.796E+02 0.646E+02 0.586E+02 -.788E+02 -.583E+01 -.562E+01 -.921E+00 -.142E-03 -.248E-03 -.145E-02 0.122E+02 0.309E+02 0.981E+02 -.128E+02 -.351E+02 -.103E+03 0.525E+00 0.410E+01 0.497E+01 0.481E-04 0.154E-04 -.176E-02 -.589E+02 -.531E+02 0.796E+02 0.646E+02 0.586E+02 -.788E+02 -.583E+01 -.562E+01 -.921E+00 0.821E-05 -.113E-03 -.122E-02 0.209E+02 -.206E+02 -.598E+02 -.228E+02 0.250E+02 0.550E+02 0.192E+01 -.424E+01 0.478E+01 -.923E-05 -.181E-04 -.265E-02 0.314E+02 0.521E+02 -.233E+03 -.355E+02 -.571E+02 0.239E+03 0.408E+01 0.483E+01 -.538E+01 -.387E-03 -.182E-03 -.258E-03 0.209E+02 -.206E+02 -.598E+02 -.228E+02 0.250E+02 0.550E+02 0.192E+01 -.424E+01 0.478E+01 -.986E-05 -.250E-04 -.264E-02 0.314E+02 0.521E+02 -.233E+03 -.355E+02 -.571E+02 0.239E+03 0.408E+01 0.483E+01 -.538E+01 -.388E-03 -.184E-03 -.259E-03 -.384E+02 0.199E+02 -.937E+02 0.439E+02 -.230E+02 0.911E+02 -.538E+01 0.306E+01 0.253E+01 -.126E-03 0.149E-03 -.253E-02 -.788E+02 -.212E+02 -.203E+03 0.862E+02 0.231E+02 0.206E+03 -.743E+01 -.195E+01 -.284E+01 0.273E-03 0.299E-03 -.825E-03 -.384E+02 0.199E+02 -.937E+02 0.439E+02 -.230E+02 0.911E+02 -.538E+01 0.306E+01 0.253E+01 -.131E-03 0.138E-03 -.253E-02 -.788E+02 -.212E+02 -.203E+03 0.862E+02 0.231E+02 0.206E+03 -.743E+01 -.195E+01 -.284E+01 0.273E-03 0.297E-03 -.826E-03 0.306E+02 0.760E+01 -.863E+02 -.355E+02 -.984E+01 0.829E+02 0.477E+01 0.229E+01 0.354E+01 0.171E-04 -.406E-04 -.253E-02 0.734E+02 -.322E+02 -.207E+03 -.804E+02 0.353E+02 0.210E+03 0.692E+01 -.318E+01 -.309E+01 -.372E-04 0.411E-04 -.855E-03 0.306E+02 0.760E+01 -.863E+02 -.355E+02 -.984E+01 0.829E+02 0.477E+01 0.229E+01 0.354E+01 0.156E-04 -.306E-04 -.254E-02 0.734E+02 -.322E+02 -.207E+03 -.804E+02 0.353E+02 0.210E+03 0.692E+01 -.318E+01 -.309E+01 -.384E-04 0.440E-04 -.854E-03 0.493E+00 -.686E+02 -.121E+03 -.650E+00 0.763E+02 0.121E+03 0.164E+00 -.810E+01 0.545E+00 0.976E-04 -.179E-03 -.248E-02 0.117E+02 0.466E+02 -.128E+03 -.135E+02 -.523E+02 0.124E+03 0.180E+01 0.568E+01 0.399E+01 -.476E-04 -.287E-03 -.200E-02 0.493E+00 -.686E+02 -.121E+03 -.650E+00 0.763E+02 0.121E+03 0.164E+00 -.810E+01 0.545E+00 0.959E-04 -.179E-03 -.249E-02 0.117E+02 0.466E+02 -.128E+03 -.135E+02 -.523E+02 0.124E+03 0.180E+01 0.568E+01 0.399E+01 -.487E-04 -.286E-03 -.200E-02 0.687E+02 0.435E+01 -.230E+03 -.753E+02 -.506E+01 0.235E+03 0.659E+01 0.706E+00 -.482E+01 -.253E-03 -.203E-03 0.684E-03 0.339E+02 0.575E+01 -.250E+02 -.400E+02 -.657E+01 0.212E+02 0.630E+01 0.893E+00 0.385E+01 -.205E-03 -.765E-04 -.285E-02 0.687E+02 0.435E+01 -.230E+03 -.753E+02 -.506E+01 0.235E+03 0.659E+01 0.706E+00 -.482E+01 -.254E-03 -.203E-03 0.683E-03 0.339E+02 0.575E+01 -.250E+02 -.400E+02 -.657E+01 0.212E+02 0.630E+01 0.893E+00 0.385E+01 -.213E-03 -.654E-04 -.282E-02 -.687E+02 -.175E+01 -.230E+03 0.755E+02 0.156E+01 0.234E+03 -.677E+01 0.180E+00 -.473E+01 0.424E-03 -.481E-04 0.631E-03 -.350E+02 0.172E+01 -.202E+02 0.412E+02 -.202E+01 0.156E+02 -.612E+01 0.273E+00 0.453E+01 0.113E-03 0.592E-04 -.279E-02 -.687E+02 -.175E+01 -.230E+03 0.755E+02 0.156E+01 0.234E+03 -.677E+01 0.180E+00 -.473E+01 0.424E-03 -.480E-04 0.631E-03 -.350E+02 0.172E+01 -.202E+02 0.412E+02 -.202E+01 0.156E+02 -.612E+01 0.273E+00 0.453E+01 0.114E-03 0.464E-04 -.283E-02 ----------------------------------------------------------------------------------------------- -.466E+02 -.475E+02 -.304E+02 0.377E-12 0.272E-12 -.134E-11 0.466E+02 0.475E+02 0.309E+02 0.385E-02 -.191E-02 -.443E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04969 -0.05770 15.16238 -0.085360 -0.027684 0.063826 3.55554 4.89259 15.16238 -0.085360 -0.027684 0.063826 6.77531 8.98420 21.06399 0.044523 0.026205 0.025622 3.17007 4.03390 21.06399 0.044523 0.026205 0.025622 3.21633 8.15671 18.41736 -0.035816 -0.144703 0.177772 4.01739 1.83267 12.43837 0.122270 -0.263821 0.084052 6.82156 3.20641 18.41736 -0.035816 -0.144703 0.177772 0.41216 6.78297 12.43837 0.122270 -0.263821 0.084052 0.73889 2.26204 18.75419 0.181390 -0.145647 -0.141221 6.59927 7.81372 12.21213 -0.172919 0.101201 -0.119471 4.34412 7.21234 18.75419 0.181390 -0.145647 -0.141221 2.99404 2.86343 12.21213 -0.172919 0.101201 -0.119471 3.14634 9.15897 19.55406 -0.008406 0.178924 0.225550 4.03335 0.77367 11.44132 -0.046329 0.136776 0.026140 6.75157 4.20868 19.55406 -0.008406 0.178924 0.225550 0.42811 5.72397 11.44132 -0.046329 0.136776 0.026140 3.50556 8.81773 17.15046 -0.052479 -0.012515 -0.027861 3.73840 1.19719 13.83589 -0.139341 -0.142893 -0.156117 7.11079 3.86743 17.15046 -0.052479 -0.012515 -0.027861 0.13316 6.14749 13.83589 -0.139341 -0.142893 -0.156117 1.95426 7.38877 18.43335 -0.053566 -0.044627 -0.188121 5.36812 2.48644 12.56681 -0.041151 -0.076007 0.017580 5.55950 2.43848 18.43335 -0.053566 -0.044627 -0.188121 1.76288 7.43673 12.56681 -0.041151 -0.076007 0.017580 1.47884 0.65775 16.40146 -0.124423 0.199684 0.013177 5.49589 9.14287 14.21867 -0.118815 -0.096679 0.006822 5.08407 5.60805 16.40146 -0.124423 0.199684 0.013177 1.89066 4.19257 14.21867 -0.118815 -0.096679 0.006822 2.45674 4.97016 17.00187 -0.038257 -0.232874 0.105339 4.93572 4.88102 13.69669 0.125285 0.060213 0.149966 6.06197 0.01987 17.00187 -0.038257 -0.232874 0.105339 1.33049 9.83132 13.69669 0.125285 0.060213 0.149966 0.20157 7.81432 15.81525 0.357035 0.140830 0.089689 6.50573 1.93858 14.87906 0.567110 0.048559 0.324328 3.80681 2.86402 15.81525 0.357035 0.140830 0.089689 2.90050 6.88888 14.87906 0.567110 0.048559 0.324328 1.03253 0.40703 20.49544 -0.078615 0.012432 0.135836 1.04312 7.78338 22.06706 0.152452 0.108327 -0.029219 4.63777 5.35733 20.49544 -0.078615 0.012432 0.135836 4.64836 2.83308 22.06706 0.152452 0.108327 -0.029219 1.58351 5.18756 20.70689 -0.120302 0.327758 0.043915 1.92705 2.52078 22.01292 -0.010865 0.025941 0.054340 5.18875 0.23727 20.70689 -0.120302 0.327758 0.043915 5.53229 7.47108 22.01292 -0.010865 0.025941 0.054340 3.17450 5.18290 23.01569 -0.067867 0.048423 -0.038691 3.19786 2.78716 19.51864 -0.073508 0.033757 -0.040300 6.77973 0.23260 23.01569 -0.067867 0.048423 -0.038691 6.80309 7.73746 19.51864 -0.073508 0.033757 -0.040300 1.35234 1.23472 17.17812 -0.034802 -0.022004 -0.062147 5.76530 8.61784 13.40508 -0.054179 0.086337 -0.025033 4.95757 6.18502 17.17812 -0.034802 -0.022004 -0.062147 2.16007 3.66754 13.40508 -0.054179 0.086337 -0.025033 2.33940 0.20988 16.49653 0.148551 -0.079799 0.017733 4.81643 9.83650 13.95572 0.052961 -0.097487 0.037981 5.94463 5.16017 16.49653 0.148551 -0.079799 0.017733 1.21120 4.88620 13.95572 0.052961 -0.097487 0.037981 1.63659 4.44589 16.87421 -0.047228 0.072694 -0.008685 5.81153 5.36001 13.74865 -0.131756 0.036449 -0.028584 5.24182 9.39619 16.87421 -0.047228 0.072694 -0.008685 2.20630 0.40972 13.74865 -0.131756 0.036449 -0.028584 2.16800 5.82662 17.36856 -0.100602 0.163258 0.016871 5.07527 4.11061 13.08727 -0.002201 -0.024941 -0.018137 5.77324 0.87632 17.36856 -0.100602 0.163258 0.016871 1.47004 9.06091 13.08727 -0.002201 -0.024941 -0.018137 1.12925 7.70630 16.10835 -0.092304 -0.027815 -0.154282 6.12452 2.07495 13.95754 -0.135987 0.189895 -0.249066 4.73449 2.75601 16.10835 -0.092304 -0.027815 -0.154282 2.51929 7.02524 13.95754 -0.135987 0.189895 -0.249066 0.14499 7.16682 15.02472 -0.070990 0.002048 0.038185 7.20754 2.61839 14.97486 -0.098450 -0.178048 -0.155535 3.75023 2.21653 15.02472 -0.070990 0.002048 0.038185 3.60231 7.56869 14.97486 -0.098450 -0.178048 -0.155535 0.75086 1.05495 19.76179 -0.017959 0.115098 -0.030519 0.58908 7.21830 22.72100 -0.008620 -0.081510 0.023483 4.35610 6.00525 19.76179 -0.017959 0.115098 -0.030519 4.19431 2.26801 22.72100 -0.008620 -0.081510 0.023483 1.84714 9.84401 20.10107 0.125649 -0.075995 -0.088896 1.92229 8.00783 22.43049 -0.036138 0.003466 -0.039106 5.45237 4.89371 20.10107 0.125649 -0.075995 -0.088896 5.52752 3.05753 22.43049 -0.036138 0.003466 -0.039106 0.81171 4.82903 20.13744 -0.010600 0.047360 0.052820 1.09726 2.88641 22.37035 -0.036165 -0.021911 0.012296 4.41694 -0.12127 20.13744 -0.010600 0.047360 0.052820 4.70250 7.83671 22.37035 -0.036165 -0.021911 0.012296 1.56074 6.16742 20.63597 0.027585 -0.409344 -0.117460 1.64851 1.72875 21.45441 0.020456 0.019997 -0.036460 5.16598 1.21713 20.63597 0.027585 -0.409344 -0.117460 5.25375 6.67904 21.45441 0.020456 0.019997 -0.036460 2.40414 5.09376 23.61017 -0.036344 -0.017087 0.006233 2.35624 2.66866 18.99333 0.166231 0.078053 0.080681 6.00938 0.14347 23.61017 -0.036344 -0.017087 0.006233 5.96148 7.61896 18.99333 0.166231 0.078053 0.080681 0.35423 0.20324 23.59475 0.076886 -0.024883 0.025836 0.38605 7.70479 18.92020 0.013960 -0.015408 -0.101164 3.95947 5.15354 23.59475 0.076886 -0.024883 0.025836 3.99129 2.75449 18.92020 0.013960 -0.015408 -0.101164 ----------------------------------------------------------------------------------- total drift: 0.000290 -0.001766 0.003024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0761794729 eV energy without entropy= -502.0270575368 energy(sigma->0) = -502.05161850 d Force = 0.5355870E-01[ 0.648E-03, 0.106E+00] d Energy = 0.5438193E-01-0.823E-03 d Force =-0.1921181E+02[-0.183E+02,-0.201E+02] d Ewald =-0.1920670E+02-0.511E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2162026E-01 (-0.1089212E+01) number of electron 320.0000007 magnetization augmentation part 24.3114625 magnetization free energy = -0.497058049998E+03 energy without entropy= -0.497013833019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9139033E-01 (-0.2173624E-01) number of electron 320.0000006 magnetization augmentation part 24.0939710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1140 0.1140 free energy = -0.497149440330E+03 energy without entropy= -0.497092434988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6685733E-01 (-0.2459758E-01) number of electron 320.0000007 magnetization augmentation part 24.3502626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5263 0.9810 0.0715 free energy = -0.497082582999E+03 energy without entropy= -0.497053725172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6517393E-02 (-0.3763372E-03) number of electron 320.0000007 magnetization augmentation part 24.3116470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 0.0719 0.9768 2.0139 free energy = -0.497076065606E+03 energy without entropy= -0.497032603749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2484072E-03 (-0.3545989E-03) number of electron 320.0000007 magnetization augmentation part 24.2824145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 2.0863 0.9751 0.0719 0.4609 free energy = -0.497075817199E+03 energy without entropy= -0.497023969552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2010454E-02 (-0.1554395E-02) number of electron 320.0000007 magnetization augmentation part 24.2851486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 2.1778 0.9321 0.8787 0.0719 0.0685 free energy = -0.497077827653E+03 energy without entropy= -0.497028401105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2287750E-02 (-0.4986981E-03) number of electron 320.0000007 magnetization augmentation part 24.2954585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 2.3241 1.0893 1.0893 0.8182 0.0719 0.0684 free energy = -0.497075539902E+03 energy without entropy= -0.497026976473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1450833E-04 (-0.8896543E-05) number of electron 320.0000007 magnetization augmentation part 24.2942528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 2.3940 1.3759 1.3759 0.8219 0.8219 0.0719 0.0684 free energy = -0.497075554411E+03 energy without entropy= -0.497026690886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1730441E-05 (-0.1533782E-05) number of electron 320.0000007 magnetization augmentation part 24.2942528 magnetization free energy = -0.497075552680E+03 energy without entropy= -0.497027381672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2381 2 -41.2380 3 -44.3783 4 -44.3783 5 -99.2423 6 -96.2700 7 -99.2423 8 -96.2702 9 -79.0544 10 -76.0579 11 -79.0544 12 -76.0578 13 -79.1371 14 -75.8210 15 -79.1371 16 -75.8207 17 -78.6260 18 -76.3473 19 -78.6260 20 -76.3475 21 -78.8149 22 -76.2473 23 -78.8149 24 -76.2470 25 -78.1846 26 -76.8352 27 -78.1846 28 -76.8351 29 -78.0600 30 -76.7131 31 -78.0600 32 -76.7131 33 -77.2160 34 -77.4361 35 -77.2159 36 -77.4362 37 -80.1119 38 -81.6529 39 -80.1119 40 -81.6529 41 -80.0108 42 -80.8796 43 -80.0108 44 -80.8796 45 -81.6121 46 -79.4608 47 -81.6121 48 -79.4608 49 -42.1210 50 -39.9144 51 -42.1210 52 -39.9143 53 -41.8857 54 -39.9642 55 -41.8857 56 -39.9642 57 -41.7385 58 -39.9988 59 -41.7385 60 -39.9988 61 -41.8963 62 -40.0045 63 -41.8963 64 -40.0047 65 -41.2537 66 -40.2007 67 -41.2536 68 -40.2009 69 -39.9339 70 -41.2842 71 -39.9338 72 -41.2843 73 -42.9214 74 -45.3004 75 -42.9214 76 -45.3004 77 -42.8962 78 -45.4213 79 -42.8962 80 -45.4213 81 -42.6366 82 -44.9060 83 -42.6366 84 -44.9060 85 -43.8578 86 -43.7384 87 -43.8578 88 -43.7384 89 -45.3825 90 -42.7249 91 -45.3825 92 -42.7250 93 -45.3586 94 -42.6449 95 -45.3586 96 -42.6449 E-fermi : -2.1874 XC(G=0): -4.4046 alpha+bet : -3.1374 Fermi energy: -2.1874236504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6843 2.00000 2 -27.6706 2.00000 3 -26.3717 2.00000 4 -26.3311 2.00000 5 -26.2240 2.00000 6 -26.1886 2.00000 7 -25.5075 2.00000 8 -25.5033 2.00000 9 -24.7637 2.00000 10 -24.7637 2.00000 11 -24.7502 2.00000 12 -24.6718 2.00000 13 -24.5525 2.00000 14 -24.5307 2.00000 15 -24.0834 2.00000 16 -24.0725 2.00000 17 -23.5858 2.00000 18 -23.5708 2.00000 19 -23.4592 2.00000 20 -23.4125 2.00000 21 -23.4055 2.00000 22 -23.3230 2.00000 23 -22.9270 2.00000 24 -22.8774 2.00000 25 -22.7688 2.00000 26 -22.7531 2.00000 27 -22.0955 2.00000 28 -22.0804 2.00000 29 -21.8633 2.00000 30 -21.8585 2.00000 31 -21.5196 2.00000 32 -21.3898 2.00000 33 -21.3461 2.00000 34 -21.3109 2.00000 35 -20.6431 2.00000 36 -20.6109 2.00000 37 -20.5654 2.00000 38 -20.5428 2.00000 39 -20.4111 2.00000 40 -20.3244 2.00000 41 -14.2576 2.00000 42 -14.2378 2.00000 43 -14.0873 2.00000 44 -14.0862 2.00000 45 -14.0371 2.00000 46 -13.7219 2.00000 47 -13.2873 2.00000 48 -13.2799 2.00000 49 -12.8988 2.00000 50 -12.7653 2.00000 51 -12.6552 2.00000 52 -12.4942 2.00000 53 -12.3243 2.00000 54 -12.0806 2.00000 55 -11.6238 2.00000 56 -11.4220 2.00000 57 -11.2846 2.00000 58 -11.1637 2.00000 59 -11.0932 2.00000 60 -10.9716 2.00000 61 -10.8824 2.00000 62 -10.8666 2.00000 63 -10.8078 2.00000 64 -10.7353 2.00000 65 -10.6924 2.00000 66 -10.6632 2.00000 67 -10.6216 2.00000 68 -10.3951 2.00000 69 -10.2948 2.00000 70 -10.2113 2.00000 71 -10.1056 2.00000 72 -9.9884 2.00000 73 -9.9107 2.00000 74 -9.8970 2.00000 75 -9.8821 2.00000 76 -9.7990 2.00000 77 -9.5827 2.00000 78 -9.5450 2.00000 79 -9.5193 2.00000 80 -9.4579 2.00000 81 -9.4374 2.00000 82 -9.3251 2.00000 83 -9.2781 2.00000 84 -9.0084 2.00000 85 -8.9265 2.00000 86 -8.8553 2.00000 87 -8.7511 2.00000 88 -8.7115 2.00000 89 -8.3550 2.00000 90 -8.3250 2.00000 91 -8.1815 2.00000 92 -8.1408 2.00000 93 -8.0976 2.00000 94 -8.0544 2.00000 95 -7.9748 2.00000 96 -7.8653 2.00000 97 -7.8516 2.00000 98 -7.7541 2.00000 99 -7.7510 2.00000 100 -7.6826 2.00000 101 -7.5038 2.00000 102 -7.4801 2.00000 103 -7.4681 2.00000 104 -7.3770 2.00000 105 -7.3489 2.00000 106 -7.3414 2.00000 107 -7.2716 2.00000 108 -7.2683 2.00000 109 -7.2015 2.00000 110 -7.0803 2.00000 111 -7.0326 2.00000 112 -6.9876 2.00000 113 -6.9567 2.00000 114 -6.8921 2.00000 115 -6.8758 2.00000 116 -6.8367 2.00000 117 -6.8280 2.00000 118 -6.7780 2.00000 119 -6.6453 2.00000 120 -6.5701 2.00000 121 -6.4843 2.00000 122 -6.4452 2.00000 123 -6.4223 2.00000 124 -6.3909 2.00000 125 -6.0608 2.00000 126 -5.9493 2.00000 127 -5.4091 2.00000 128 -5.3935 2.00000 129 -5.2736 2.00000 130 -5.2664 2.00000 131 -5.1800 2.00000 132 -5.1757 2.00000 133 -5.0962 2.00000 134 -5.0682 2.00000 135 -5.0134 2.00000 136 -4.9964 2.00000 137 -4.8658 2.00000 138 -4.6939 2.00000 139 -4.6816 2.00000 140 -4.6026 2.00000 141 -4.5664 2.00000 142 -4.4609 2.00000 143 -4.3425 2.00000 144 -4.3237 2.00000 145 -4.1792 2.00000 146 -4.1438 2.00000 147 -4.1094 2.00000 148 -4.0645 2.00000 149 -4.0220 2.00000 150 -4.0081 2.00000 151 -3.9436 2.00000 152 -3.9354 2.00000 153 -3.5909 2.00000 154 -3.5591 2.00000 155 -2.6326 2.00000 156 -2.5469 2.00000 157 -2.5438 2.00000 158 -2.4337 2.00000 159 -2.3648 2.00000 160 -2.2262 1.72665 161 -2.2092 1.46219 162 -1.3054 0.00000 163 -0.9973 0.00000 164 -0.2712 0.00000 165 0.1661 0.00000 166 0.6061 0.00000 167 0.9698 0.00000 168 1.0946 0.00000 169 1.2559 0.00000 170 1.4270 0.00000 171 1.4605 0.00000 172 2.0184 0.00000 173 2.0901 0.00000 174 2.3466 0.00000 175 2.3880 0.00000 176 2.5869 0.00000 177 2.6393 0.00000 178 2.6936 0.00000 179 3.0176 0.00000 180 3.0334 0.00000 181 3.2277 0.00000 182 3.2754 0.00000 183 3.2770 0.00000 184 3.5358 0.00000 185 3.5573 0.00000 186 3.6444 0.00000 187 3.6660 0.00000 188 3.7292 0.00000 189 3.8876 0.00000 190 3.8921 0.00000 191 4.0337 0.00000 192 4.0480 0.00000 193 4.1428 0.00000 194 4.1602 0.00000 195 4.2894 0.00000 196 4.2971 0.00000 197 4.3178 0.00000 198 4.4290 0.00000 199 4.4650 0.00000 200 4.4971 0.00000 201 4.5985 0.00000 202 4.6554 0.00000 203 4.8757 0.00000 204 4.9607 0.00000 205 4.9612 0.00000 206 5.0054 0.00000 207 5.0185 0.00000 208 5.0643 0.00000 209 5.1851 0.00000 210 5.2341 0.00000 211 5.2896 0.00000 212 5.3653 0.00000 213 5.4383 0.00000 214 5.5245 0.00000 215 5.5468 0.00000 216 5.6245 0.00000 217 5.6361 0.00000 218 5.6967 0.00000 219 5.7025 0.00000 220 5.7100 0.00000 221 5.8097 0.00000 222 5.8975 0.00000 223 5.9713 0.00000 224 6.0681 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6786 2.00000 2 -27.6718 2.00000 3 -26.3618 2.00000 4 -26.3416 2.00000 5 -26.2142 2.00000 6 -26.1967 2.00000 7 -25.5078 2.00000 8 -25.5057 2.00000 9 -24.7601 2.00000 10 -24.7533 2.00000 11 -24.7206 2.00000 12 -24.6574 2.00000 13 -24.5967 2.00000 14 -24.5712 2.00000 15 -24.1225 2.00000 16 -24.1216 2.00000 17 -23.5715 2.00000 18 -23.5643 2.00000 19 -23.4338 2.00000 20 -23.4144 2.00000 21 -23.3280 2.00000 22 -23.2965 2.00000 23 -22.9449 2.00000 24 -22.9210 2.00000 25 -22.7419 2.00000 26 -22.7315 2.00000 27 -22.0919 2.00000 28 -22.0842 2.00000 29 -21.8670 2.00000 30 -21.8643 2.00000 31 -21.4797 2.00000 32 -21.4039 2.00000 33 -21.3429 2.00000 34 -21.3370 2.00000 35 -20.6275 2.00000 36 -20.6111 2.00000 37 -20.5743 2.00000 38 -20.5630 2.00000 39 -20.3790 2.00000 40 -20.3367 2.00000 41 -14.2391 2.00000 42 -14.2238 2.00000 43 -14.1218 2.00000 44 -14.0921 2.00000 45 -14.0582 2.00000 46 -13.9787 2.00000 47 -13.2926 2.00000 48 -13.2878 2.00000 49 -12.9115 2.00000 50 -12.8130 2.00000 51 -12.6577 2.00000 52 -12.5195 2.00000 53 -12.2068 2.00000 54 -11.8908 2.00000 55 -11.5210 2.00000 56 -11.3907 2.00000 57 -11.3447 2.00000 58 -11.3024 2.00000 59 -11.0187 2.00000 60 -11.0064 2.00000 61 -10.8645 2.00000 62 -10.8260 2.00000 63 -10.7848 2.00000 64 -10.7185 2.00000 65 -10.6108 2.00000 66 -10.6048 2.00000 67 -10.4944 2.00000 68 -10.4425 2.00000 69 -10.2659 2.00000 70 -10.2616 2.00000 71 -10.1115 2.00000 72 -10.0282 2.00000 73 -9.8541 2.00000 74 -9.8468 2.00000 75 -9.7681 2.00000 76 -9.7366 2.00000 77 -9.6800 2.00000 78 -9.6233 2.00000 79 -9.5582 2.00000 80 -9.5175 2.00000 81 -9.3657 2.00000 82 -9.2548 2.00000 83 -9.1854 2.00000 84 -8.9958 2.00000 85 -8.9920 2.00000 86 -8.9492 2.00000 87 -8.7505 2.00000 88 -8.7389 2.00000 89 -8.3634 2.00000 90 -8.3478 2.00000 91 -8.1412 2.00000 92 -8.1117 2.00000 93 -8.1069 2.00000 94 -8.0664 2.00000 95 -7.9761 2.00000 96 -7.8875 2.00000 97 -7.8474 2.00000 98 -7.8145 2.00000 99 -7.7423 2.00000 100 -7.7194 2.00000 101 -7.6185 2.00000 102 -7.5900 2.00000 103 -7.4148 2.00000 104 -7.3772 2.00000 105 -7.3763 2.00000 106 -7.3543 2.00000 107 -7.2403 2.00000 108 -7.1943 2.00000 109 -7.1423 2.00000 110 -7.1022 2.00000 111 -7.0678 2.00000 112 -7.0350 2.00000 113 -6.9254 2.00000 114 -6.9131 2.00000 115 -6.8732 2.00000 116 -6.8439 2.00000 117 -6.7865 2.00000 118 -6.7560 2.00000 119 -6.5898 2.00000 120 -6.5577 2.00000 121 -6.5016 2.00000 122 -6.4709 2.00000 123 -6.4289 2.00000 124 -6.4270 2.00000 125 -6.0350 2.00000 126 -5.9614 2.00000 127 -5.5175 2.00000 128 -5.5173 2.00000 129 -5.3713 2.00000 130 -5.3146 2.00000 131 -5.1889 2.00000 132 -5.1632 2.00000 133 -5.0980 2.00000 134 -5.0210 2.00000 135 -4.9952 2.00000 136 -4.9603 2.00000 137 -4.8086 2.00000 138 -4.7495 2.00000 139 -4.6958 2.00000 140 -4.6803 2.00000 141 -4.5530 2.00000 142 -4.4946 2.00000 143 -4.3604 2.00000 144 -4.3325 2.00000 145 -4.1512 2.00000 146 -4.1481 2.00000 147 -4.0846 2.00000 148 -4.0768 2.00000 149 -4.0029 2.00000 150 -3.9780 2.00000 151 -3.9386 2.00000 152 -3.9208 2.00000 153 -3.5852 2.00000 154 -3.5650 2.00000 155 -2.6096 2.00000 156 -2.5658 2.00000 157 -2.4112 2.00000 158 -2.3773 2.00000 159 -2.2293 1.76380 160 -2.2209 1.65594 161 -2.1690 0.60200 162 -1.2918 0.00000 163 -0.9153 0.00000 164 -0.4141 0.00000 165 -0.2486 0.00000 166 0.3091 0.00000 167 0.5449 0.00000 168 1.1418 0.00000 169 1.5167 0.00000 170 1.6838 0.00000 171 1.9423 0.00000 172 1.9754 0.00000 173 2.4239 0.00000 174 2.5206 0.00000 175 2.5348 0.00000 176 2.6765 0.00000 177 2.7936 0.00000 178 2.8514 0.00000 179 2.9976 0.00000 180 3.0241 0.00000 181 3.1778 0.00000 182 3.1935 0.00000 183 3.4653 0.00000 184 3.5220 0.00000 185 3.5823 0.00000 186 3.6467 0.00000 187 3.7107 0.00000 188 3.8021 0.00000 189 3.8255 0.00000 190 3.8925 0.00000 191 3.9670 0.00000 192 4.0542 0.00000 193 4.0852 0.00000 194 4.1467 0.00000 195 4.2214 0.00000 196 4.2577 0.00000 197 4.3688 0.00000 198 4.4478 0.00000 199 4.4574 0.00000 200 4.5204 0.00000 201 4.5736 0.00000 202 4.6035 0.00000 203 4.6517 0.00000 204 4.7508 0.00000 205 4.7805 0.00000 206 4.7916 0.00000 207 4.9763 0.00000 208 5.0740 0.00000 209 5.1668 0.00000 210 5.1783 0.00000 211 5.2701 0.00000 212 5.2964 0.00000 213 5.3237 0.00000 214 5.4345 0.00000 215 5.5698 0.00000 216 5.5800 0.00000 217 5.6114 0.00000 218 5.6433 0.00000 219 5.7273 0.00000 220 5.7667 0.00000 221 5.8033 0.00000 222 5.9164 0.00000 223 5.9471 0.00000 224 6.0307 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6775 2.00000 2 -27.6775 2.00000 3 -26.3538 2.00000 4 -26.3538 2.00000 5 -26.2040 2.00000 6 -26.2040 2.00000 7 -25.5055 2.00000 8 -25.5055 2.00000 9 -24.7570 2.00000 10 -24.7569 2.00000 11 -24.7206 2.00000 12 -24.7206 2.00000 13 -24.5389 2.00000 14 -24.5389 2.00000 15 -24.0782 2.00000 16 -24.0782 2.00000 17 -23.5766 2.00000 18 -23.5766 2.00000 19 -23.4613 2.00000 20 -23.4613 2.00000 21 -23.3377 2.00000 22 -23.3377 2.00000 23 -22.9041 2.00000 24 -22.9041 2.00000 25 -22.7614 2.00000 26 -22.7614 2.00000 27 -22.0885 2.00000 28 -22.0884 2.00000 29 -21.8613 2.00000 30 -21.8612 2.00000 31 -21.4560 2.00000 32 -21.4559 2.00000 33 -21.3297 2.00000 34 -21.3296 2.00000 35 -20.6235 2.00000 36 -20.6234 2.00000 37 -20.5550 2.00000 38 -20.5550 2.00000 39 -20.3671 2.00000 40 -20.3670 2.00000 41 -14.2422 2.00000 42 -14.2422 2.00000 43 -14.0843 2.00000 44 -14.0843 2.00000 45 -13.9130 2.00000 46 -13.9130 2.00000 47 -13.2821 2.00000 48 -13.2821 2.00000 49 -12.8193 2.00000 50 -12.8193 2.00000 51 -12.5229 2.00000 52 -12.5229 2.00000 53 -12.2663 2.00000 54 -12.2663 2.00000 55 -11.4835 2.00000 56 -11.4835 2.00000 57 -11.2127 2.00000 58 -11.2127 2.00000 59 -11.0777 2.00000 60 -11.0777 2.00000 61 -10.8685 2.00000 62 -10.8685 2.00000 63 -10.7809 2.00000 64 -10.7808 2.00000 65 -10.7108 2.00000 66 -10.7108 2.00000 67 -10.4193 2.00000 68 -10.4193 2.00000 69 -10.2901 2.00000 70 -10.2901 2.00000 71 -10.1384 2.00000 72 -10.1384 2.00000 73 -9.9068 2.00000 74 -9.9068 2.00000 75 -9.6535 2.00000 76 -9.6535 2.00000 77 -9.6168 2.00000 78 -9.6168 2.00000 79 -9.4937 2.00000 80 -9.4937 2.00000 81 -9.3775 2.00000 82 -9.3775 2.00000 83 -9.1701 2.00000 84 -9.1701 2.00000 85 -8.9703 2.00000 86 -8.9703 2.00000 87 -8.7308 2.00000 88 -8.7308 2.00000 89 -8.3320 2.00000 90 -8.3320 2.00000 91 -8.0911 2.00000 92 -8.0911 2.00000 93 -8.0052 2.00000 94 -8.0051 2.00000 95 -7.9237 2.00000 96 -7.9237 2.00000 97 -7.7614 2.00000 98 -7.7614 2.00000 99 -7.6978 2.00000 100 -7.6978 2.00000 101 -7.6213 2.00000 102 -7.6212 2.00000 103 -7.4315 2.00000 104 -7.4315 2.00000 105 -7.3291 2.00000 106 -7.3290 2.00000 107 -7.2436 2.00000 108 -7.2436 2.00000 109 -7.2170 2.00000 110 -7.2170 2.00000 111 -7.0463 2.00000 112 -7.0462 2.00000 113 -6.9222 2.00000 114 -6.9222 2.00000 115 -6.8486 2.00000 116 -6.8485 2.00000 117 -6.7618 2.00000 118 -6.7618 2.00000 119 -6.6253 2.00000 120 -6.6253 2.00000 121 -6.4574 2.00000 122 -6.4574 2.00000 123 -6.3665 2.00000 124 -6.3665 2.00000 125 -6.0158 2.00000 126 -6.0158 2.00000 127 -5.4026 2.00000 128 -5.4026 2.00000 129 -5.2723 2.00000 130 -5.2723 2.00000 131 -5.1770 2.00000 132 -5.1770 2.00000 133 -5.0849 2.00000 134 -5.0849 2.00000 135 -5.0423 2.00000 136 -5.0423 2.00000 137 -4.7197 2.00000 138 -4.7197 2.00000 139 -4.5790 2.00000 140 -4.5790 2.00000 141 -4.5470 2.00000 142 -4.5469 2.00000 143 -4.4022 2.00000 144 -4.4022 2.00000 145 -4.1541 2.00000 146 -4.1540 2.00000 147 -4.0806 2.00000 148 -4.0806 2.00000 149 -4.0044 2.00000 150 -4.0044 2.00000 151 -3.9493 2.00000 152 -3.9492 2.00000 153 -3.5745 2.00000 154 -3.5744 2.00000 155 -2.5855 2.00000 156 -2.5854 2.00000 157 -2.3996 2.00000 158 -2.3995 2.00000 159 -2.2208 1.65517 160 -2.2207 1.65382 161 -2.1528 0.32798 162 -2.1528 0.32797 163 -0.2241 0.00000 164 -0.2241 0.00000 165 0.4160 0.00000 166 0.4160 0.00000 167 0.8522 0.00000 168 0.8522 0.00000 169 1.1698 0.00000 170 1.1698 0.00000 171 1.5871 0.00000 172 1.5871 0.00000 173 2.3376 0.00000 174 2.3377 0.00000 175 2.4410 0.00000 176 2.4410 0.00000 177 2.9399 0.00000 178 2.9399 0.00000 179 3.1486 0.00000 180 3.1486 0.00000 181 3.3170 0.00000 182 3.3170 0.00000 183 3.3590 0.00000 184 3.3590 0.00000 185 3.5468 0.00000 186 3.5470 0.00000 187 3.7236 0.00000 188 3.7236 0.00000 189 3.8546 0.00000 190 3.8546 0.00000 191 3.9722 0.00000 192 3.9722 0.00000 193 4.1065 0.00000 194 4.1065 0.00000 195 4.2641 0.00000 196 4.2642 0.00000 197 4.3863 0.00000 198 4.3865 0.00000 199 4.5305 0.00000 200 4.5306 0.00000 201 4.6445 0.00000 202 4.6449 0.00000 203 4.8713 0.00000 204 4.8713 0.00000 205 4.9583 0.00000 206 4.9584 0.00000 207 5.1098 0.00000 208 5.1100 0.00000 209 5.2079 0.00000 210 5.2079 0.00000 211 5.3375 0.00000 212 5.3376 0.00000 213 5.4047 0.00000 214 5.4050 0.00000 215 5.4461 0.00000 216 5.4462 0.00000 217 5.5159 0.00000 218 5.5159 0.00000 219 5.7301 0.00000 220 5.7302 0.00000 221 5.8349 0.00000 222 5.8351 0.00000 223 5.8978 0.00000 224 5.8979 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6776 2.00000 2 -27.6728 2.00000 3 -26.3625 2.00000 4 -26.3397 2.00000 5 -26.2201 2.00000 6 -26.1920 2.00000 7 -25.5071 2.00000 8 -25.5068 2.00000 9 -24.7569 2.00000 10 -24.7566 2.00000 11 -24.7184 2.00000 12 -24.6677 2.00000 13 -24.5800 2.00000 14 -24.5767 2.00000 15 -24.1334 2.00000 16 -24.1131 2.00000 17 -23.5728 2.00000 18 -23.5619 2.00000 19 -23.4511 2.00000 20 -23.4041 2.00000 21 -23.3201 2.00000 22 -23.2990 2.00000 23 -22.9387 2.00000 24 -22.9260 2.00000 25 -22.7420 2.00000 26 -22.7326 2.00000 27 -22.0889 2.00000 28 -22.0876 2.00000 29 -21.8674 2.00000 30 -21.8655 2.00000 31 -21.4569 2.00000 32 -21.4220 2.00000 33 -21.3554 2.00000 34 -21.3268 2.00000 35 -20.6320 2.00000 36 -20.6085 2.00000 37 -20.5733 2.00000 38 -20.5641 2.00000 39 -20.3724 2.00000 40 -20.3415 2.00000 41 -14.2415 2.00000 42 -14.2268 2.00000 43 -14.1292 2.00000 44 -14.0861 2.00000 45 -14.0790 2.00000 46 -13.9468 2.00000 47 -13.3035 2.00000 48 -13.2788 2.00000 49 -12.8682 2.00000 50 -12.8484 2.00000 51 -12.6123 2.00000 52 -12.6068 2.00000 53 -12.1955 2.00000 54 -11.8549 2.00000 55 -11.4448 2.00000 56 -11.4351 2.00000 57 -11.2828 2.00000 58 -11.2286 2.00000 59 -11.2179 2.00000 60 -11.0657 2.00000 61 -10.8645 2.00000 62 -10.8443 2.00000 63 -10.8211 2.00000 64 -10.7419 2.00000 65 -10.6266 2.00000 66 -10.5117 2.00000 67 -10.4481 2.00000 68 -10.3549 2.00000 69 -10.3459 2.00000 70 -10.1960 2.00000 71 -10.1288 2.00000 72 -10.0552 2.00000 73 -9.8760 2.00000 74 -9.8500 2.00000 75 -9.7927 2.00000 76 -9.6913 2.00000 77 -9.6353 2.00000 78 -9.6180 2.00000 79 -9.5586 2.00000 80 -9.4218 2.00000 81 -9.3138 2.00000 82 -9.2898 2.00000 83 -9.2263 2.00000 84 -9.1399 2.00000 85 -9.0381 2.00000 86 -9.0056 2.00000 87 -8.7893 2.00000 88 -8.6752 2.00000 89 -8.3696 2.00000 90 -8.3230 2.00000 91 -8.1489 2.00000 92 -8.0332 2.00000 93 -8.0190 2.00000 94 -7.9874 2.00000 95 -7.9532 2.00000 96 -7.9527 2.00000 97 -7.8214 2.00000 98 -7.8190 2.00000 99 -7.7435 2.00000 100 -7.7125 2.00000 101 -7.5819 2.00000 102 -7.5806 2.00000 103 -7.4898 2.00000 104 -7.4661 2.00000 105 -7.3504 2.00000 106 -7.3374 2.00000 107 -7.2634 2.00000 108 -7.2529 2.00000 109 -7.1391 2.00000 110 -7.1305 2.00000 111 -7.0222 2.00000 112 -7.0215 2.00000 113 -6.9651 2.00000 114 -6.9079 2.00000 115 -6.8861 2.00000 116 -6.8629 2.00000 117 -6.7714 2.00000 118 -6.7361 2.00000 119 -6.6692 2.00000 120 -6.5882 2.00000 121 -6.4945 2.00000 122 -6.4723 2.00000 123 -6.3994 2.00000 124 -6.2975 2.00000 125 -6.0325 2.00000 126 -6.0227 2.00000 127 -5.5284 2.00000 128 -5.5080 2.00000 129 -5.3315 2.00000 130 -5.3195 2.00000 131 -5.2268 2.00000 132 -5.1722 2.00000 133 -5.0891 2.00000 134 -5.0000 2.00000 135 -4.9928 2.00000 136 -4.9619 2.00000 137 -4.8033 2.00000 138 -4.7819 2.00000 139 -4.6570 2.00000 140 -4.6100 2.00000 141 -4.5563 2.00000 142 -4.5266 2.00000 143 -4.4250 2.00000 144 -4.3158 2.00000 145 -4.1725 2.00000 146 -4.1392 2.00000 147 -4.0941 2.00000 148 -4.0468 2.00000 149 -3.9885 2.00000 150 -3.9754 2.00000 151 -3.9624 2.00000 152 -3.9245 2.00000 153 -3.5772 2.00000 154 -3.5679 2.00000 155 -2.6214 2.00000 156 -2.5659 2.00000 157 -2.4034 2.00000 158 -2.3746 2.00000 159 -2.2253 1.71626 160 -2.2230 1.68510 161 -1.8243 0.00000 162 -1.8046 0.00000 163 -0.8482 0.00000 164 -0.7472 0.00000 165 0.2530 0.00000 166 0.3136 0.00000 167 1.0375 0.00000 168 1.0941 0.00000 169 1.6144 0.00000 170 1.6763 0.00000 171 1.8517 0.00000 172 1.8922 0.00000 173 2.0469 0.00000 174 2.1591 0.00000 175 2.4524 0.00000 176 2.5388 0.00000 177 2.6777 0.00000 178 2.7848 0.00000 179 2.8974 0.00000 180 2.9739 0.00000 181 3.3212 0.00000 182 3.3451 0.00000 183 3.4476 0.00000 184 3.4890 0.00000 185 3.6076 0.00000 186 3.7357 0.00000 187 3.7820 0.00000 188 3.8250 0.00000 189 3.8575 0.00000 190 3.8715 0.00000 191 3.9606 0.00000 192 4.0243 0.00000 193 4.0933 0.00000 194 4.1564 0.00000 195 4.3029 0.00000 196 4.4038 0.00000 197 4.4068 0.00000 198 4.4527 0.00000 199 4.5579 0.00000 200 4.5814 0.00000 201 4.6136 0.00000 202 4.6814 0.00000 203 4.7398 0.00000 204 4.7480 0.00000 205 4.8601 0.00000 206 4.9639 0.00000 207 5.0443 0.00000 208 5.1207 0.00000 209 5.2287 0.00000 210 5.2448 0.00000 211 5.3003 0.00000 212 5.3329 0.00000 213 5.3602 0.00000 214 5.4200 0.00000 215 5.4510 0.00000 216 5.5976 0.00000 217 5.6020 0.00000 218 5.6407 0.00000 219 5.6740 0.00000 220 5.7059 0.00000 221 5.8309 0.00000 222 5.8531 0.00000 223 5.9253 0.00000 224 5.9576 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.672 0.000 0.001 0.000 0.001 0.003 0.001 9.672 30.906 0.002 0.006 0.002 0.004 0.013 0.003 0.000 0.002 6.936 0.001 -0.000 10.362 0.001 -0.001 0.001 0.006 0.001 6.936 0.001 0.001 10.362 0.001 0.000 0.002 -0.000 0.001 6.935 -0.001 0.001 10.361 0.001 0.004 10.362 0.001 -0.001 14.569 0.002 -0.002 0.003 0.013 0.001 10.362 0.001 0.002 14.569 0.002 0.001 0.003 -0.001 0.001 10.361 -0.002 0.002 14.566 -0.001 -0.001 0.001 0.000 0.002 0.002 0.000 0.002 0.001 0.001 0.004 0.001 0.000 0.004 0.001 0.000 0.000 0.001 -0.001 0.005 -0.001 -0.001 0.005 -0.001 0.001 0.002 0.000 0.000 0.006 0.000 0.000 0.007 -0.001 -0.002 -0.001 0.001 0.001 -0.001 0.001 0.001 total augmentation occupancy for first ion, spin component: 1 0.902 -0.044 -0.005 -0.027 -0.000 0.000 0.003 -0.000 0.008 0.005 -0.005 -0.004 0.015 -0.044 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 -0.001 -0.005 -0.000 0.098 0.002 0.004 -0.011 -0.000 -0.001 -0.006 0.003 0.001 -0.002 -0.003 -0.027 0.001 0.002 0.103 -0.003 -0.000 -0.011 0.000 -0.002 -0.000 0.004 0.008 -0.011 -0.000 -0.000 0.004 -0.003 0.115 -0.001 0.000 -0.013 -0.004 -0.002 0.006 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.000 0.000 -0.001 0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.005 -0.000 0.003 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.003 0.005 0.012 -0.005 0.000 0.001 0.004 0.006 -0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.010 -0.004 0.000 -0.002 0.008 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 -0.001 0.015 -0.001 -0.003 -0.011 0.003 0.000 0.001 -0.000 0.012 0.012 0.010 -0.001 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289676 Edisp (eV): -5.04304 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78394.30457 78171.38668-84712.51397 -165.81378 931.38389 358.59368 Hartree 83149.92038 83352.64935-77327.74683 -132.22012 471.16084 216.45551 E(xc) -1468.22425 -1471.20626 -1472.08356 -0.34153 2.61819 0.69309 Local ************************157720.18621 301.48649 -1291.78308 -538.64348 n-local -844.04226 -842.94695 -850.33141 1.36552 4.46671 0.23310 augment 203.74843 215.01576 217.34880 -0.39718 -7.26992 -2.31890 Kinetic 6017.53999 6174.04049 6216.21819 -5.10074 -108.94469 -32.29556 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.40391 -6.93734 -5.95050 -0.04955 0.29890 -0.02488 ------------------------------------------------------------------------------------- Total 4.68235 0.09807 -2.13443 -1.07089 1.93083 2.69256 in kB 4.04181 0.08466 -1.84244 -0.92439 1.66669 2.32422 external pressure = 0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.265E+01 -.452E+01 0.150E+03 0.253E+01 0.430E+01 -.151E+03 0.525E-03 0.174E+00 0.909E+00 0.854E-04 0.835E-03 0.672E-02 -.265E+01 -.452E+01 0.150E+03 0.253E+01 0.430E+01 -.151E+03 0.525E-03 0.174E+00 0.909E+00 0.343E-03 -.531E-03 0.648E-02 -.611E+00 -.391E+01 -.275E+03 0.285E+00 0.405E+01 0.273E+03 0.342E+00 -.138E+00 0.208E+01 -.529E-04 0.632E-04 0.306E-02 -.611E+00 -.391E+01 -.275E+03 0.285E+00 0.405E+01 0.273E+03 0.342E+00 -.138E+00 0.208E+01 -.494E-04 0.354E-04 0.304E-02 0.703E+01 -.157E+02 -.256E+03 -.831E+01 0.160E+02 0.252E+03 0.131E+01 -.462E+00 0.400E+01 0.704E-04 -.387E-03 0.159E-01 0.981E+01 0.104E+02 0.100E+04 -.108E+02 -.111E+02 -.101E+04 0.978E+00 0.685E+00 0.521E+01 -.197E-02 0.491E-04 0.180E-01 0.703E+01 -.157E+02 -.256E+03 -.831E+01 0.160E+02 0.252E+03 0.131E+01 -.462E+00 0.400E+01 -.852E-05 -.644E-03 0.154E-01 0.981E+01 0.104E+02 0.100E+04 -.108E+02 -.111E+02 -.101E+04 0.978E+00 0.685E+00 0.521E+01 -.207E-02 -.186E-02 0.248E-01 -.147E+03 0.122E+03 -.355E+03 0.176E+03 -.146E+03 0.362E+03 -.290E+02 0.235E+02 -.627E+01 0.126E-02 0.426E-03 0.147E-01 0.213E+03 -.172E+03 0.111E+04 -.244E+03 0.205E+03 -.112E+04 0.318E+02 -.323E+02 0.133E+02 -.556E-02 0.891E-02 0.135E-01 -.147E+03 0.122E+03 -.355E+03 0.176E+03 -.146E+03 0.362E+03 -.290E+02 0.235E+02 -.627E+01 0.126E-02 0.387E-03 0.151E-01 0.213E+03 -.172E+03 0.111E+04 -.244E+03 0.205E+03 -.112E+04 0.318E+02 -.323E+02 0.133E+02 0.161E-03 0.879E-03 0.129E-01 0.132E+02 -.137E+03 -.675E+03 -.155E+02 0.160E+03 0.703E+03 0.221E+01 -.234E+02 -.278E+02 0.369E-03 -.253E-02 0.161E-01 0.124E+01 0.218E+03 0.127E+04 -.652E+00 -.256E+03 -.131E+04 -.630E+00 0.378E+02 0.369E+02 -.112E-02 0.226E-02 0.581E-02 0.132E+02 -.137E+03 -.675E+03 -.155E+02 0.160E+03 0.703E+03 0.221E+01 -.234E+02 -.278E+02 0.336E-03 -.276E-02 0.160E-01 0.124E+01 0.218E+03 0.127E+04 -.652E+00 -.256E+03 -.131E+04 -.630E+00 0.378E+02 0.369E+02 -.106E-02 -.744E-02 0.233E-02 -.477E+02 -.116E+03 0.232E+03 0.569E+02 0.136E+03 -.276E+03 -.923E+01 -.205E+02 0.434E+02 -.560E-04 0.243E-02 0.166E-01 0.714E+02 0.117E+03 0.547E+03 -.784E+02 -.132E+03 -.517E+03 0.677E+01 0.149E+02 -.301E+02 -.144E-02 0.811E-03 0.209E-01 -.477E+02 -.116E+03 0.232E+03 0.569E+02 0.136E+03 -.276E+03 -.923E+01 -.205E+02 0.434E+02 -.234E-03 0.146E-02 0.161E-01 0.714E+02 0.117E+03 0.547E+03 -.784E+02 -.132E+03 -.517E+03 0.677E+01 0.149E+02 -.301E+02 -.314E-02 -.513E-02 0.297E-01 0.199E+03 0.119E+03 -.261E+03 -.236E+03 -.144E+03 0.261E+03 0.370E+02 0.248E+02 0.123E+00 0.179E-02 -.176E-02 0.173E-01 -.272E+03 -.977E+02 0.102E+04 0.311E+03 0.116E+03 -.102E+04 -.392E+02 -.179E+02 0.379E+01 -.502E-03 -.498E-03 0.146E-01 0.199E+03 0.119E+03 -.261E+03 -.236E+03 -.144E+03 0.261E+03 0.370E+02 0.248E+02 0.123E+00 0.170E-02 -.178E-02 0.167E-01 -.272E+03 -.977E+02 0.102E+04 0.311E+03 0.116E+03 -.102E+04 -.392E+02 -.179E+02 0.379E+01 0.572E-02 0.354E-02 0.174E-01 -.787E+01 -.217E+02 0.212E+03 -.141E+02 0.192E+02 -.242E+03 0.220E+02 0.267E+01 0.299E+02 -.828E-03 0.276E-02 0.160E-01 0.340E+02 0.484E+02 0.605E+03 -.283E+02 -.570E+02 -.575E+03 -.588E+01 0.869E+01 -.299E+02 -.461E-02 -.771E-03 0.230E-01 -.787E+01 -.217E+02 0.212E+03 -.141E+02 0.192E+02 -.242E+03 0.220E+02 0.267E+01 0.299E+02 -.116E-02 0.103E-02 0.164E-01 0.340E+02 0.484E+02 0.605E+03 -.283E+02 -.570E+02 -.575E+03 -.588E+01 0.869E+01 -.299E+02 -.164E-02 -.735E-02 0.218E-01 -.314E+02 0.338E+02 0.309E+02 0.695E+02 -.473E+02 -.349E+02 -.381E+02 0.134E+02 0.416E+01 -.621E-03 -.330E-02 0.170E-01 0.431E+02 -.643E+02 0.768E+03 -.704E+02 0.750E+02 -.758E+03 0.274E+02 -.107E+02 -.102E+02 -.831E-03 0.578E-03 0.236E-01 -.314E+02 0.338E+02 0.309E+02 0.695E+02 -.473E+02 -.349E+02 -.381E+02 0.134E+02 0.416E+01 -.933E-03 -.195E-02 0.169E-01 0.431E+02 -.643E+02 0.768E+03 -.704E+02 0.750E+02 -.758E+03 0.274E+02 -.107E+02 -.102E+02 0.140E-02 0.970E-02 0.239E-01 0.583E+02 -.613E+01 0.221E+03 -.903E+02 0.224E+02 -.206E+03 0.323E+02 -.161E+02 -.144E+02 0.417E-03 0.227E-02 0.211E-01 -.491E+02 -.632E+00 0.486E+03 0.330E+02 -.215E+02 -.462E+03 0.165E+02 0.221E+02 -.235E+02 0.510E-02 -.448E-04 0.206E-01 0.583E+02 -.612E+01 0.221E+03 -.903E+02 0.224E+02 -.206E+03 0.323E+02 -.161E+02 -.144E+02 0.852E-03 0.139E-02 0.176E-01 -.491E+02 -.631E+00 0.486E+03 0.330E+02 -.215E+02 -.462E+03 0.165E+02 0.221E+02 -.235E+02 0.709E-02 -.142E-02 0.246E-01 0.165E+02 0.187E+02 -.771E+03 -.268E+02 -.206E+02 0.799E+03 0.104E+02 0.187E+01 -.276E+02 -.197E-02 0.349E-02 0.136E-01 -.436E+02 0.655E+01 -.980E+03 0.306E+02 0.248E+01 0.944E+03 0.131E+02 -.901E+01 0.364E+02 0.275E-02 0.476E-02 0.918E-02 0.165E+02 0.187E+02 -.771E+03 -.268E+02 -.206E+02 0.799E+03 0.104E+02 0.187E+01 -.276E+02 -.199E-02 0.336E-02 0.136E-01 -.436E+02 0.655E+01 -.980E+03 0.306E+02 0.248E+01 0.944E+03 0.131E+02 -.901E+01 0.364E+02 0.275E-02 0.475E-02 0.913E-02 -.658E+01 -.230E+01 -.799E+03 0.209E+02 -.174E+02 0.817E+03 -.144E+02 0.198E+02 -.174E+02 -.254E-02 0.636E-03 0.130E-01 -.678E+01 0.827E+01 -.104E+04 0.433E+02 -.152E+01 0.105E+04 -.365E+02 -.672E+01 -.634E+01 0.239E-03 -.133E-02 0.713E-02 -.658E+01 -.230E+01 -.799E+03 0.209E+02 -.174E+02 0.817E+03 -.144E+02 0.198E+02 -.174E+02 -.256E-02 0.754E-03 0.129E-01 -.678E+01 0.827E+01 -.104E+04 0.433E+02 -.152E+01 0.105E+04 -.365E+02 -.672E+01 -.634E+01 0.234E-03 -.133E-02 0.718E-02 0.593E+01 -.414E+02 -.106E+04 -.670E+01 0.498E+02 0.102E+04 0.744E+00 -.836E+01 0.413E+02 -.133E-02 0.626E-03 0.719E-02 -.159E+02 0.598E+01 -.510E+03 0.175E+02 -.772E+01 0.539E+03 -.154E+01 0.181E+01 -.289E+02 -.255E-03 0.771E-03 0.111E-01 0.593E+01 -.414E+02 -.106E+04 -.670E+01 0.498E+02 0.102E+04 0.744E+00 -.836E+01 0.413E+02 -.133E-02 0.662E-03 0.717E-02 -.159E+02 0.598E+01 -.510E+03 0.175E+02 -.772E+01 0.539E+03 -.154E+01 0.181E+01 -.289E+02 -.290E-03 0.830E-03 0.113E-01 -.973E+00 -.387E+02 -.462E+02 -.290E+00 0.437E+02 0.527E+02 0.125E+01 -.499E+01 -.650E+01 0.248E-04 0.133E-03 0.250E-02 0.304E+01 0.277E+02 0.183E+03 -.110E+01 -.316E+02 -.189E+03 -.201E+01 0.383E+01 0.589E+01 -.131E-02 0.107E-02 0.448E-02 -.973E+00 -.387E+02 -.462E+02 -.290E+00 0.437E+02 0.527E+02 0.125E+01 -.499E+01 -.650E+01 0.335E-05 0.196E-05 0.261E-02 0.304E+01 0.278E+02 0.183E+03 -.110E+01 -.316E+02 -.189E+03 -.201E+01 0.383E+01 0.589E+01 -.184E-03 -.437E-03 0.378E-02 -.616E+02 0.199E+02 0.271E+02 0.690E+02 -.238E+02 -.265E+02 -.731E+01 0.387E+01 -.600E+00 0.424E-04 0.283E-03 0.273E-02 0.367E+02 -.185E+02 0.128E+03 -.414E+02 0.232E+02 -.129E+03 0.479E+01 -.491E+01 0.172E+01 -.231E-03 0.317E-03 0.345E-02 -.616E+02 0.199E+02 0.271E+02 0.690E+02 -.238E+02 -.265E+02 -.731E+01 0.387E+01 -.600E+00 -.429E-04 -.147E-04 0.278E-02 0.367E+02 -.185E+02 0.128E+03 -.414E+02 0.232E+02 -.129E+03 0.479E+01 -.491E+01 0.172E+01 0.169E-03 -.111E-02 0.407E-02 0.486E+02 0.357E+02 0.261E+02 -.554E+02 -.402E+02 -.272E+02 0.669E+01 0.452E+01 0.114E+01 0.166E-03 -.163E-03 0.275E-02 -.399E+02 -.250E+02 0.119E+03 0.464E+02 0.288E+02 -.119E+03 -.652E+01 -.369E+01 -.404E+00 -.833E-03 -.578E-03 0.399E-02 0.486E+02 0.357E+02 0.261E+02 -.554E+02 -.402E+02 -.272E+02 0.669E+01 0.452E+01 0.114E+01 0.123E-03 0.671E-04 0.278E-02 -.399E+02 -.250E+02 0.119E+03 0.464E+02 0.288E+02 -.119E+03 -.652E+01 -.369E+01 -.404E+00 -.646E-04 0.787E-03 0.346E-02 0.258E+02 -.502E+02 -.271E+02 -.281E+02 0.575E+02 0.302E+02 0.223E+01 -.727E+01 -.306E+01 0.248E-04 -.191E-03 0.276E-02 -.141E+02 0.266E+02 0.191E+03 0.151E+02 -.325E+02 -.195E+03 -.985E+00 0.592E+01 0.480E+01 -.288E-03 0.377E-03 0.330E-02 0.258E+02 -.502E+02 -.271E+02 -.281E+02 0.575E+02 0.302E+02 0.223E+01 -.727E+01 -.306E+01 -.104E-04 -.461E-04 0.265E-02 -.141E+02 0.266E+02 0.191E+03 0.151E+02 -.325E+02 -.195E+03 -.985E+00 0.592E+01 0.480E+01 0.361E-03 0.262E-02 0.358E-02 -.622E+02 0.755E+01 0.140E+02 0.699E+02 -.850E+01 -.118E+02 -.781E+01 0.892E+00 -.236E+01 -.440E-03 0.179E-03 0.315E-02 -.275E+01 -.763E+01 0.164E+03 -.111E+00 0.866E+01 -.171E+03 0.280E+01 -.837E+00 0.630E+01 0.605E-03 -.183E-03 0.383E-02 -.622E+02 0.755E+01 0.140E+02 0.699E+02 -.850E+01 -.118E+02 -.781E+01 0.892E+00 -.236E+01 -.498E-03 0.902E-04 0.266E-02 -.275E+01 -.763E+01 0.164E+03 -.111E+00 0.866E+01 -.171E+03 0.280E+01 -.837E+00 0.630E+01 0.142E-02 -.469E-03 0.507E-02 0.131E+02 0.313E+02 0.976E+02 -.138E+02 -.354E+02 -.102E+03 0.604E+00 0.411E+01 0.491E+01 -.250E-03 0.227E-04 0.434E-02 -.595E+02 -.529E+02 0.815E+02 0.655E+02 0.584E+02 -.809E+02 -.595E+01 -.563E+01 -.759E+00 0.402E-04 -.394E-03 0.319E-02 0.131E+02 0.313E+02 0.976E+02 -.138E+02 -.354E+02 -.102E+03 0.604E+00 0.411E+01 0.491E+01 -.110E-03 0.876E-04 0.335E-02 -.595E+02 -.529E+02 0.815E+02 0.655E+02 0.584E+02 -.809E+02 -.595E+01 -.563E+01 -.759E+00 0.246E-03 -.243E-03 0.364E-02 0.207E+02 -.200E+02 -.597E+02 -.226E+02 0.243E+02 0.549E+02 0.189E+01 -.417E+01 0.476E+01 -.138E-03 0.176E-03 0.210E-02 0.312E+02 0.523E+02 -.233E+03 -.352E+02 -.572E+02 0.239E+03 0.405E+01 0.483E+01 -.535E+01 0.151E-03 0.202E-03 0.946E-03 0.207E+02 -.200E+02 -.597E+02 -.226E+02 0.243E+02 0.549E+02 0.189E+01 -.417E+01 0.476E+01 -.139E-03 0.148E-03 0.212E-02 0.312E+02 0.523E+02 -.233E+03 -.352E+02 -.572E+02 0.239E+03 0.405E+01 0.483E+01 -.535E+01 0.152E-03 0.204E-03 0.940E-03 -.376E+02 0.199E+02 -.934E+02 0.429E+02 -.229E+02 0.908E+02 -.524E+01 0.302E+01 0.250E+01 0.213E-03 -.268E-05 0.195E-02 -.791E+02 -.204E+02 -.203E+03 0.867E+02 0.223E+02 0.206E+03 -.750E+01 -.187E+01 -.288E+01 -.191E-03 0.231E-03 0.101E-02 -.376E+02 0.199E+02 -.934E+02 0.429E+02 -.229E+02 0.908E+02 -.524E+01 0.302E+01 0.250E+01 0.208E-03 -.316E-04 0.195E-02 -.791E+02 -.204E+02 -.203E+03 0.867E+02 0.223E+02 0.206E+03 -.750E+01 -.187E+01 -.288E+01 -.192E-03 0.229E-03 0.100E-02 0.307E+02 0.790E+01 -.870E+02 -.355E+02 -.102E+02 0.835E+02 0.478E+01 0.233E+01 0.352E+01 -.688E-04 -.352E-04 0.206E-02 0.736E+02 -.320E+02 -.207E+03 -.806E+02 0.352E+02 0.210E+03 0.696E+01 -.317E+01 -.307E+01 -.146E-04 0.449E-04 0.107E-02 0.307E+02 0.790E+01 -.870E+02 -.355E+02 -.102E+02 0.835E+02 0.478E+01 0.233E+01 0.352E+01 -.700E-04 -.709E-05 0.206E-02 0.736E+02 -.320E+02 -.207E+03 -.806E+02 0.352E+02 0.210E+03 0.696E+01 -.317E+01 -.307E+01 -.147E-04 0.455E-04 0.107E-02 -.152E+00 -.691E+02 -.119E+03 0.634E-01 0.771E+02 0.119E+03 0.839E-01 -.821E+01 0.731E+00 0.486E-04 -.288E-03 0.171E-02 0.114E+02 0.464E+02 -.129E+03 -.132E+02 -.520E+02 0.125E+03 0.180E+01 0.566E+01 0.397E+01 -.334E-04 -.115E-04 0.144E-02 -.152E+00 -.691E+02 -.119E+03 0.634E-01 0.771E+02 0.119E+03 0.839E-01 -.821E+01 0.731E+00 0.463E-04 -.274E-03 0.170E-02 0.114E+02 0.464E+02 -.129E+03 -.132E+02 -.520E+02 0.125E+03 0.180E+01 0.566E+01 0.397E+01 -.347E-04 -.168E-04 0.145E-02 0.687E+02 0.501E+01 -.230E+03 -.753E+02 -.579E+01 0.235E+03 0.660E+01 0.776E+00 -.481E+01 0.166E-03 -.468E-05 0.222E-03 0.343E+02 0.586E+01 -.250E+02 -.406E+02 -.671E+01 0.211E+02 0.640E+01 0.910E+00 0.387E+01 0.182E-04 -.254E-04 0.222E-02 0.687E+02 0.501E+01 -.230E+03 -.753E+02 -.579E+01 0.235E+03 0.660E+01 0.776E+00 -.481E+01 0.165E-03 -.137E-05 0.222E-03 0.343E+02 0.586E+01 -.250E+02 -.406E+02 -.671E+01 0.211E+02 0.640E+01 0.910E+00 0.387E+01 0.879E-05 -.157E-04 0.228E-02 -.688E+02 -.149E+01 -.229E+03 0.756E+02 0.127E+01 0.234E+03 -.678E+01 0.212E+00 -.466E+01 -.134E-03 -.148E-04 0.292E-03 -.352E+02 0.186E+01 -.199E+02 0.413E+02 -.218E+01 0.153E+02 -.613E+01 0.292E+00 0.453E+01 -.109E-03 0.353E-04 0.237E-02 -.688E+02 -.149E+01 -.229E+03 0.756E+02 0.127E+01 0.234E+03 -.678E+01 0.212E+00 -.466E+01 -.135E-03 -.183E-04 0.292E-03 -.352E+02 0.186E+01 -.199E+02 0.413E+02 -.218E+01 0.153E+02 -.613E+01 0.292E+00 0.453E+01 -.106E-03 0.216E-04 0.229E-02 ----------------------------------------------------------------------------------------------- -.460E+02 -.463E+02 -.271E+02 0.213E-13 0.620E-12 0.423E-11 0.460E+02 0.463E+02 0.263E+02 -.745E-02 0.204E-01 0.820E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05164 -0.05778 15.16012 -0.107087 -0.044267 0.098356 3.55360 4.89251 15.16012 -0.107087 -0.044267 0.098356 6.77810 8.99037 21.05998 0.005188 -0.002403 0.052498 3.17287 4.04007 21.05998 0.005188 -0.002403 0.052498 3.21643 8.15663 18.41904 0.025211 -0.153759 0.173923 4.01835 1.83013 12.44007 -0.014431 -0.086203 -0.011837 6.82167 3.20634 18.41904 0.025211 -0.153759 0.173923 0.41312 6.78042 12.44007 -0.014431 -0.086203 -0.011837 0.74259 2.26414 18.75562 0.151246 -0.127799 -0.186323 6.60196 7.81721 12.21262 -0.110086 0.010866 -0.089106 4.34782 7.21444 18.75562 0.151246 -0.127799 -0.186323 2.99672 2.86692 12.21262 -0.110086 0.010866 -0.089106 3.14567 9.15230 19.56228 -0.050372 0.217368 0.208031 4.03117 0.77383 11.44234 -0.046848 0.094342 0.009431 6.75090 4.20200 19.56228 -0.050372 0.217368 0.208031 0.42593 5.72413 11.44234 -0.046848 0.094342 0.009431 3.50349 8.82238 17.15216 -0.083826 -0.068332 0.083062 3.73939 1.19832 13.83544 -0.165215 -0.204644 -0.056885 7.10873 3.87209 17.15216 -0.083826 -0.068332 0.083062 0.13415 6.14862 13.83544 -0.165215 -0.204644 -0.056885 1.95766 7.38384 18.43837 -0.067555 -0.039800 -0.217402 5.36643 2.48480 12.56913 0.065542 -0.050106 0.054799 5.56289 2.43354 18.43837 -0.067555 -0.039800 -0.217402 1.76119 7.43509 12.56913 0.065542 -0.050106 0.054799 1.47732 0.65908 16.40048 -0.055900 0.141811 -0.022567 5.48853 9.13530 14.22149 -0.148887 0.008677 0.059069 5.08255 5.60938 16.40048 -0.055900 0.141811 -0.022567 1.88330 4.18501 14.22149 -0.148887 0.008677 0.059069 2.45459 4.96704 17.00436 0.005880 -0.098331 0.133381 4.93678 4.88236 13.70291 0.047185 -0.024409 0.100695 6.05983 0.01674 17.00436 0.005880 -0.098331 0.133381 1.33155 9.83266 13.70291 0.047185 -0.024409 0.100695 0.20436 7.81750 15.81426 0.299680 0.087248 0.031769 6.51173 1.93685 14.88025 0.383367 -0.003108 0.148107 3.80959 2.86720 15.81426 0.299680 0.087248 0.031769 2.90650 6.88714 14.88025 0.383367 -0.003108 0.148107 1.03030 0.41389 20.50021 0.054913 -0.047997 -0.008485 1.04268 7.79288 22.06599 0.074613 0.044613 0.018532 4.63553 5.36418 20.50021 0.054913 -0.047997 -0.008485 4.64792 2.84258 22.06599 0.074613 0.044613 0.018532 1.57654 5.18858 20.71472 -0.069335 0.146276 0.070578 1.93269 2.51888 22.01013 0.000161 0.023133 0.043474 5.18178 0.23828 20.71472 -0.069335 0.146276 0.070578 5.53792 7.46917 22.01013 0.000161 0.023133 0.043474 3.17284 5.18579 23.01782 -0.020726 0.052153 -0.049454 3.19885 2.78967 19.51658 0.034311 0.061776 0.051839 6.77808 0.23549 23.01782 -0.020726 0.052153 -0.049454 6.80408 7.73997 19.51658 0.034311 0.061776 0.051839 1.34970 1.23482 17.17645 -0.037967 0.010571 -0.016597 5.76326 8.61945 13.40603 -0.038115 0.031579 -0.090724 4.95494 6.18512 17.17645 -0.037967 0.010571 -0.016597 2.15803 3.66916 13.40603 -0.038115 0.031579 -0.090724 2.34075 0.21330 16.49497 0.078836 -0.051140 0.015219 4.81471 9.83670 13.95833 0.074592 -0.146745 0.048868 5.94598 5.16359 16.49497 0.078836 -0.051140 0.015219 1.20948 4.88641 13.95833 0.074592 -0.146745 0.048868 1.63586 4.44256 16.87805 -0.095573 0.059249 -0.013549 5.80991 5.35909 13.75439 -0.030367 0.105248 -0.021294 5.24110 9.39285 16.87805 -0.095573 0.059249 -0.013549 2.20467 0.40879 13.75439 -0.030367 0.105248 -0.021294 2.16702 5.82908 17.36529 -0.083333 0.053663 -0.020076 5.07725 4.11360 13.09143 -0.019538 -0.029639 -0.016493 5.77226 0.87878 17.36529 -0.083333 0.053663 -0.020076 1.47201 9.06389 13.09143 -0.019538 -0.029639 -0.016493 1.13637 7.70750 16.08829 -0.022636 -0.026371 -0.117554 6.11417 2.07341 13.96002 -0.068315 0.168691 -0.130442 4.74160 2.75721 16.08829 -0.022636 -0.026371 -0.117554 2.50894 7.02370 13.96002 -0.068315 0.168691 -0.130442 0.13516 7.16500 15.02746 -0.063501 0.046641 0.049773 0.00946 2.60874 14.95598 -0.003101 -0.082521 -0.125465 3.74039 2.21471 15.02746 -0.063501 0.046641 0.049773 3.61470 7.55904 14.95598 -0.003101 -0.082521 -0.125465 0.74966 1.05962 19.76134 -0.001610 0.105945 0.008077 0.58911 7.22469 22.71912 -0.007319 -0.056858 -0.030597 4.35490 6.00991 19.76134 -0.001610 0.105945 0.008077 4.19435 2.27439 22.71912 -0.007319 -0.056858 -0.030597 1.84484 9.84338 20.10111 0.026837 -0.006152 -0.019497 1.92193 8.00691 22.43024 0.048401 0.036811 -0.031731 5.45007 4.89308 20.10111 0.026837 -0.006152 -0.019497 5.52717 3.05662 22.43024 0.048401 0.036811 -0.031731 0.80599 4.82457 20.14832 -0.028136 0.043066 0.029790 1.10182 2.88255 22.36516 -0.057132 -0.004668 0.029333 4.41122 -0.12572 20.14832 -0.028136 0.043066 0.029790 4.70706 7.83285 22.36516 -0.057132 -0.004668 0.029333 1.56381 6.16280 20.62259 0.015437 -0.224248 -0.130028 1.65369 1.72645 21.45132 0.028228 0.026405 -0.034012 5.16905 1.21250 20.62259 0.015437 -0.224248 -0.130028 5.25892 6.67674 21.45132 0.028228 0.026405 -0.034012 2.40253 5.08813 23.61060 -0.019017 -0.017414 0.026936 2.35817 2.67065 18.99617 0.068763 0.063493 -0.001088 6.00776 0.13784 23.61060 -0.019017 -0.017414 0.026936 5.96340 7.62095 18.99617 0.068763 0.063493 -0.001088 0.35674 0.20188 23.59270 0.012600 -0.025205 0.013746 0.38682 7.70478 18.91879 0.014939 -0.017505 -0.118081 3.96197 5.15217 23.59270 0.012600 -0.025205 0.013746 3.99205 2.75449 18.91879 0.014939 -0.017505 -0.118081 ----------------------------------------------------------------------------------- total drift: -0.000745 -0.006864 0.007114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1185923293 eV energy without entropy= -502.0704213212 energy(sigma->0) = -502.09450683 d Force = 0.4248012E-01[ 0.318E-01, 0.532E-01] d Energy = 0.4241286E-01 0.673E-04 d Force =-0.4446718E+01[-0.420E+01,-0.469E+01] d Ewald =-0.4447148E+01 0.430E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042413 1 .order -0.042480 -0.053195 -0.031766 (g-gl).g = 0.239E+00 g.g = 0.206E+00 gl.gl = 0.238E+00 g(Force) = 0.206E+00 g(Stress)= 0.000E+00 ortho = 0.119E-02 gamma = 1.00477 trial = 0.25640 opt step = 0.63647 (harmonic = 0.63647) maximal distance =0.03076131 next E = -502.142203 (d E = -0.06602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1948179E-01 (-0.2390628E+01) number of electron 320.0000011 magnetization augmentation part 24.3127264 magnetization free energy = -0.497056072616E+03 energy without entropy= -0.497013443322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1274747E+00 (-0.4719035E-01) number of electron 320.0000011 magnetization augmentation part 24.0882225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1568 0.1568 free energy = -0.497183547339E+03 energy without entropy= -0.497127536366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6829993E-01 (-0.3639721E-01) number of electron 320.0000011 magnetization augmentation part 24.3625249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5318 0.9756 0.0880 free energy = -0.497115247405E+03 energy without entropy= -0.497093300667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1510351E-01 (-0.7400940E-03) number of electron 320.0000011 magnetization augmentation part 24.3401099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 0.0900 0.9709 2.0919 free energy = -0.497100143899E+03 energy without entropy= -0.497069830622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1936949E-02 (-0.9074399E-03) number of electron 320.0000011 magnetization augmentation part 24.2183278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 2.1656 0.0902 0.9525 0.7921 free energy = -0.497102080847E+03 energy without entropy= -0.497039406034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5143554E-02 (-0.1160576E-02) number of electron 320.0000011 magnetization augmentation part 24.3095630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 2.1806 0.9209 0.8680 0.0901 0.0827 free energy = -0.497096937293E+03 energy without entropy= -0.497055667907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1065653E-02 (-0.5563456E-03) number of electron 320.0000011 magnetization augmentation part 24.3160804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 2.3195 1.0072 1.0072 0.8404 0.0902 0.0788 free energy = -0.497095871640E+03 energy without entropy= -0.497055604797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2310334E-03 (-0.2899043E-04) number of electron 320.0000011 magnetization augmentation part 24.2763981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 2.4908 1.3903 1.3903 0.8607 0.5550 0.0902 0.0788 free energy = -0.497095640607E+03 energy without entropy= -0.497043180983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3073967E-03 (-0.1160952E-04) number of electron 320.0000011 magnetization augmentation part 24.2831350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 2.4246 1.5449 1.5449 1.0008 0.6999 0.6999 0.0902 0.0788 free energy = -0.497095333210E+03 energy without entropy= -0.497044619012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2157224E-03 (-0.5150854E-05) number of electron 320.0000011 magnetization augmentation part 24.2931906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.4689 1.4315 1.4315 1.1248 1.1248 0.7872 0.6408 0.0902 0.0788 free energy = -0.497095117488E+03 energy without entropy= -0.497047191190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3145280E-05 (-0.9066917E-06) number of electron 320.0000011 magnetization augmentation part 24.2931906 magnetization free energy = -0.497095120633E+03 energy without entropy= -0.497047487556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2554 2 -41.2554 3 -44.3816 4 -44.3816 5 -99.2661 6 -96.2607 7 -99.2661 8 -96.2609 9 -79.0627 10 -76.0113 11 -79.0626 12 -76.0110 13 -79.1617 14 -75.8027 15 -79.1617 16 -75.8031 17 -78.6545 18 -76.3790 19 -78.6545 20 -76.3790 21 -78.8418 22 -76.2407 23 -78.8418 24 -76.2409 25 -78.1927 26 -76.8595 27 -78.1927 28 -76.8595 29 -78.0621 30 -76.7582 31 -78.0621 32 -76.7582 33 -77.2374 34 -77.4512 35 -77.2374 36 -77.4512 37 -80.1287 38 -81.6350 39 -80.1287 40 -81.6350 41 -80.0273 42 -80.8524 43 -80.0273 44 -80.8524 45 -81.5906 46 -79.4762 47 -81.5906 48 -79.4762 49 -42.1496 50 -39.9510 51 -42.1495 52 -39.9510 53 -41.8706 54 -39.9652 55 -41.8706 56 -39.9653 57 -41.7682 58 -40.0984 59 -41.7682 60 -40.0983 61 -41.8567 62 -40.0349 63 -41.8567 64 -40.0349 65 -41.2792 66 -40.1330 67 -41.2792 68 -40.1330 69 -39.9495 70 -41.3240 71 -39.9496 72 -41.3240 73 -42.9060 74 -45.2615 75 -42.9060 76 -45.2615 77 -42.8491 78 -45.4431 79 -42.8491 80 -45.4431 81 -42.6605 82 -44.9008 83 -42.6605 84 -44.9008 85 -43.9257 86 -43.7027 87 -43.9257 88 -43.7027 89 -45.3713 90 -42.7861 91 -45.3713 92 -42.7861 93 -45.3233 94 -42.6690 95 -45.3233 96 -42.6690 E-fermi : -2.1670 XC(G=0): -4.4025 alpha+bet : -3.1374 Fermi energy: -2.1670401519 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6877 2.00000 2 -27.6740 2.00000 3 -26.3582 2.00000 4 -26.3207 2.00000 5 -26.1955 2.00000 6 -26.1635 2.00000 7 -25.4909 2.00000 8 -25.4868 2.00000 9 -24.7734 2.00000 10 -24.7696 2.00000 11 -24.7598 2.00000 12 -24.6827 2.00000 13 -24.5680 2.00000 14 -24.5514 2.00000 15 -24.1159 2.00000 16 -24.1048 2.00000 17 -23.6051 2.00000 18 -23.5884 2.00000 19 -23.4709 2.00000 20 -23.4271 2.00000 21 -23.4073 2.00000 22 -23.3257 2.00000 23 -22.9314 2.00000 24 -22.8819 2.00000 25 -22.7634 2.00000 26 -22.7471 2.00000 27 -22.1035 2.00000 28 -22.0868 2.00000 29 -21.8856 2.00000 30 -21.8801 2.00000 31 -21.5544 2.00000 32 -21.4193 2.00000 33 -21.3921 2.00000 34 -21.3666 2.00000 35 -20.6234 2.00000 36 -20.6124 2.00000 37 -20.5521 2.00000 38 -20.5167 2.00000 39 -20.4555 2.00000 40 -20.3662 2.00000 41 -14.2338 2.00000 42 -14.2063 2.00000 43 -14.0873 2.00000 44 -14.0851 2.00000 45 -14.0463 2.00000 46 -13.7522 2.00000 47 -13.2592 2.00000 48 -13.2517 2.00000 49 -12.8965 2.00000 50 -12.7898 2.00000 51 -12.6907 2.00000 52 -12.5340 2.00000 53 -12.3393 2.00000 54 -12.0775 2.00000 55 -11.6234 2.00000 56 -11.4331 2.00000 57 -11.2805 2.00000 58 -11.1718 2.00000 59 -11.1010 2.00000 60 -10.9784 2.00000 61 -10.8921 2.00000 62 -10.8700 2.00000 63 -10.8131 2.00000 64 -10.7286 2.00000 65 -10.7018 2.00000 66 -10.6461 2.00000 67 -10.6188 2.00000 68 -10.4123 2.00000 69 -10.2931 2.00000 70 -10.2067 2.00000 71 -10.1022 2.00000 72 -9.9953 2.00000 73 -9.9210 2.00000 74 -9.9008 2.00000 75 -9.8816 2.00000 76 -9.8157 2.00000 77 -9.5752 2.00000 78 -9.5619 2.00000 79 -9.5070 2.00000 80 -9.4459 2.00000 81 -9.4397 2.00000 82 -9.3405 2.00000 83 -9.3002 2.00000 84 -9.0098 2.00000 85 -8.9378 2.00000 86 -8.8690 2.00000 87 -8.7400 2.00000 88 -8.7031 2.00000 89 -8.3629 2.00000 90 -8.3377 2.00000 91 -8.1623 2.00000 92 -8.1484 2.00000 93 -8.0895 2.00000 94 -8.0653 2.00000 95 -7.9849 2.00000 96 -7.8585 2.00000 97 -7.8413 2.00000 98 -7.7685 2.00000 99 -7.7567 2.00000 100 -7.6844 2.00000 101 -7.5018 2.00000 102 -7.4882 2.00000 103 -7.4784 2.00000 104 -7.4008 2.00000 105 -7.3674 2.00000 106 -7.3565 2.00000 107 -7.2927 2.00000 108 -7.2799 2.00000 109 -7.2120 2.00000 110 -7.0818 2.00000 111 -7.0340 2.00000 112 -7.0164 2.00000 113 -6.9659 2.00000 114 -6.9161 2.00000 115 -6.8837 2.00000 116 -6.8599 2.00000 117 -6.8360 2.00000 118 -6.7960 2.00000 119 -6.6739 2.00000 120 -6.5992 2.00000 121 -6.5007 2.00000 122 -6.4630 2.00000 123 -6.4326 2.00000 124 -6.4071 2.00000 125 -6.0719 2.00000 126 -5.9691 2.00000 127 -5.4240 2.00000 128 -5.4084 2.00000 129 -5.2945 2.00000 130 -5.2854 2.00000 131 -5.2045 2.00000 132 -5.1998 2.00000 133 -5.1105 2.00000 134 -5.0757 2.00000 135 -5.0216 2.00000 136 -5.0046 2.00000 137 -4.8879 2.00000 138 -4.7209 2.00000 139 -4.7004 2.00000 140 -4.6097 2.00000 141 -4.5789 2.00000 142 -4.4755 2.00000 143 -4.3811 2.00000 144 -4.3403 2.00000 145 -4.1959 2.00000 146 -4.1477 2.00000 147 -4.1165 2.00000 148 -4.0521 2.00000 149 -4.0459 2.00000 150 -4.0150 2.00000 151 -3.9496 2.00000 152 -3.9396 2.00000 153 -3.6285 2.00000 154 -3.5933 2.00000 155 -2.6264 2.00000 156 -2.5378 2.00000 157 -2.5230 2.00000 158 -2.4311 2.00000 159 -2.3599 2.00000 160 -2.2062 1.73172 161 -2.1895 1.47422 162 -1.2822 0.00000 163 -0.9735 0.00000 164 -0.2530 0.00000 165 0.1796 0.00000 166 0.6169 0.00000 167 0.9654 0.00000 168 1.1116 0.00000 169 1.2592 0.00000 170 1.4480 0.00000 171 1.4674 0.00000 172 2.0187 0.00000 173 2.1114 0.00000 174 2.3530 0.00000 175 2.4054 0.00000 176 2.5800 0.00000 177 2.6550 0.00000 178 2.6759 0.00000 179 3.0198 0.00000 180 3.0292 0.00000 181 3.2094 0.00000 182 3.2531 0.00000 183 3.2562 0.00000 184 3.4934 0.00000 185 3.5246 0.00000 186 3.6424 0.00000 187 3.6761 0.00000 188 3.7108 0.00000 189 3.8920 0.00000 190 3.8963 0.00000 191 4.0211 0.00000 192 4.0321 0.00000 193 4.1437 0.00000 194 4.1508 0.00000 195 4.2878 0.00000 196 4.2900 0.00000 197 4.3330 0.00000 198 4.4183 0.00000 199 4.4654 0.00000 200 4.4828 0.00000 201 4.5936 0.00000 202 4.6520 0.00000 203 4.8749 0.00000 204 4.9646 0.00000 205 4.9690 0.00000 206 5.0023 0.00000 207 5.0055 0.00000 208 5.0802 0.00000 209 5.1922 0.00000 210 5.2447 0.00000 211 5.2931 0.00000 212 5.3628 0.00000 213 5.4583 0.00000 214 5.5388 0.00000 215 5.5473 0.00000 216 5.6231 0.00000 217 5.6234 0.00000 218 5.7041 0.00000 219 5.7052 0.00000 220 5.7093 0.00000 221 5.8106 0.00000 222 5.9073 0.00000 223 5.9841 0.00000 224 6.0894 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6819 2.00000 2 -27.6750 2.00000 3 -26.3487 2.00000 4 -26.3300 2.00000 5 -26.1871 2.00000 6 -26.1711 2.00000 7 -25.4912 2.00000 8 -25.4892 2.00000 9 -24.7698 2.00000 10 -24.7630 2.00000 11 -24.7250 2.00000 12 -24.6597 2.00000 13 -24.6211 2.00000 14 -24.5938 2.00000 15 -24.1538 2.00000 16 -24.1529 2.00000 17 -23.5892 2.00000 18 -23.5814 2.00000 19 -23.4458 2.00000 20 -23.4256 2.00000 21 -23.3346 2.00000 22 -23.3014 2.00000 23 -22.9480 2.00000 24 -22.9238 2.00000 25 -22.7375 2.00000 26 -22.7272 2.00000 27 -22.0992 2.00000 28 -22.0906 2.00000 29 -21.8899 2.00000 30 -21.8869 2.00000 31 -21.5138 2.00000 32 -21.4292 2.00000 33 -21.3953 2.00000 34 -21.3903 2.00000 35 -20.6090 2.00000 36 -20.6077 2.00000 37 -20.5649 2.00000 38 -20.5417 2.00000 39 -20.4198 2.00000 40 -20.3772 2.00000 41 -14.2200 2.00000 42 -14.1922 2.00000 43 -14.1274 2.00000 44 -14.0937 2.00000 45 -14.0629 2.00000 46 -14.0036 2.00000 47 -13.2654 2.00000 48 -13.2615 2.00000 49 -12.9256 2.00000 50 -12.8390 2.00000 51 -12.6701 2.00000 52 -12.5288 2.00000 53 -12.2308 2.00000 54 -11.9071 2.00000 55 -11.5223 2.00000 56 -11.3993 2.00000 57 -11.3450 2.00000 58 -11.3074 2.00000 59 -11.0261 2.00000 60 -11.0202 2.00000 61 -10.8611 2.00000 62 -10.8300 2.00000 63 -10.7890 2.00000 64 -10.7179 2.00000 65 -10.6065 2.00000 66 -10.5992 2.00000 67 -10.5040 2.00000 68 -10.4515 2.00000 69 -10.2630 2.00000 70 -10.2525 2.00000 71 -10.1137 2.00000 72 -10.0307 2.00000 73 -9.8520 2.00000 74 -9.8517 2.00000 75 -9.7745 2.00000 76 -9.7515 2.00000 77 -9.6714 2.00000 78 -9.6318 2.00000 79 -9.5611 2.00000 80 -9.5107 2.00000 81 -9.3717 2.00000 82 -9.2677 2.00000 83 -9.2024 2.00000 84 -9.0058 2.00000 85 -9.0026 2.00000 86 -8.9605 2.00000 87 -8.7391 2.00000 88 -8.7277 2.00000 89 -8.3742 2.00000 90 -8.3577 2.00000 91 -8.1266 2.00000 92 -8.1124 2.00000 93 -8.0985 2.00000 94 -8.0790 2.00000 95 -7.9875 2.00000 96 -7.8883 2.00000 97 -7.8445 2.00000 98 -7.8143 2.00000 99 -7.7418 2.00000 100 -7.7329 2.00000 101 -7.6224 2.00000 102 -7.5944 2.00000 103 -7.4259 2.00000 104 -7.3944 2.00000 105 -7.3937 2.00000 106 -7.3685 2.00000 107 -7.2561 2.00000 108 -7.2064 2.00000 109 -7.1475 2.00000 110 -7.1124 2.00000 111 -7.0807 2.00000 112 -7.0465 2.00000 113 -6.9482 2.00000 114 -6.9371 2.00000 115 -6.8869 2.00000 116 -6.8621 2.00000 117 -6.7930 2.00000 118 -6.7589 2.00000 119 -6.6191 2.00000 120 -6.5824 2.00000 121 -6.5219 2.00000 122 -6.4894 2.00000 123 -6.4454 2.00000 124 -6.4409 2.00000 125 -6.0487 2.00000 126 -5.9803 2.00000 127 -5.5323 2.00000 128 -5.5322 2.00000 129 -5.3921 2.00000 130 -5.3372 2.00000 131 -5.2136 2.00000 132 -5.1869 2.00000 133 -5.1153 2.00000 134 -5.0306 2.00000 135 -5.0073 2.00000 136 -4.9740 2.00000 137 -4.8259 2.00000 138 -4.7725 2.00000 139 -4.7149 2.00000 140 -4.6942 2.00000 141 -4.5611 2.00000 142 -4.5051 2.00000 143 -4.3783 2.00000 144 -4.3575 2.00000 145 -4.1600 2.00000 146 -4.1527 2.00000 147 -4.0919 2.00000 148 -4.0816 2.00000 149 -4.0081 2.00000 150 -3.9806 2.00000 151 -3.9583 2.00000 152 -3.9344 2.00000 153 -3.6211 2.00000 154 -3.5992 2.00000 155 -2.6024 2.00000 156 -2.5573 2.00000 157 -2.4084 2.00000 158 -2.3735 2.00000 159 -2.2091 1.76616 160 -2.2008 1.65991 161 -2.1480 0.58936 162 -1.2655 0.00000 163 -0.8984 0.00000 164 -0.3979 0.00000 165 -0.2263 0.00000 166 0.3263 0.00000 167 0.5533 0.00000 168 1.1551 0.00000 169 1.5062 0.00000 170 1.6980 0.00000 171 1.9452 0.00000 172 1.9867 0.00000 173 2.4182 0.00000 174 2.5224 0.00000 175 2.5294 0.00000 176 2.6818 0.00000 177 2.8022 0.00000 178 2.8520 0.00000 179 3.0081 0.00000 180 3.0088 0.00000 181 3.1653 0.00000 182 3.1863 0.00000 183 3.4581 0.00000 184 3.5052 0.00000 185 3.5835 0.00000 186 3.6263 0.00000 187 3.6971 0.00000 188 3.7795 0.00000 189 3.8344 0.00000 190 3.8755 0.00000 191 3.9617 0.00000 192 4.0104 0.00000 193 4.0721 0.00000 194 4.1387 0.00000 195 4.2168 0.00000 196 4.2545 0.00000 197 4.3706 0.00000 198 4.4388 0.00000 199 4.4607 0.00000 200 4.5238 0.00000 201 4.5711 0.00000 202 4.6011 0.00000 203 4.6626 0.00000 204 4.7504 0.00000 205 4.7731 0.00000 206 4.7904 0.00000 207 4.9905 0.00000 208 5.0869 0.00000 209 5.1652 0.00000 210 5.1859 0.00000 211 5.2714 0.00000 212 5.2989 0.00000 213 5.3344 0.00000 214 5.4381 0.00000 215 5.5676 0.00000 216 5.5884 0.00000 217 5.6166 0.00000 218 5.6426 0.00000 219 5.7207 0.00000 220 5.7683 0.00000 221 5.8056 0.00000 222 5.9161 0.00000 223 5.9487 0.00000 224 6.0398 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6809 2.00000 2 -27.6809 2.00000 3 -26.3413 2.00000 4 -26.3413 2.00000 5 -26.1778 2.00000 6 -26.1778 2.00000 7 -25.4890 2.00000 8 -25.4889 2.00000 9 -24.7667 2.00000 10 -24.7666 2.00000 11 -24.7282 2.00000 12 -24.7282 2.00000 13 -24.5577 2.00000 14 -24.5577 2.00000 15 -24.1107 2.00000 16 -24.1107 2.00000 17 -23.5954 2.00000 18 -23.5954 2.00000 19 -23.4717 2.00000 20 -23.4717 2.00000 21 -23.3424 2.00000 22 -23.3424 2.00000 23 -22.9085 2.00000 24 -22.9085 2.00000 25 -22.7558 2.00000 26 -22.7558 2.00000 27 -22.0958 2.00000 28 -22.0958 2.00000 29 -21.8831 2.00000 30 -21.8831 2.00000 31 -21.4896 2.00000 32 -21.4896 2.00000 33 -21.3786 2.00000 34 -21.3785 2.00000 35 -20.6164 2.00000 36 -20.6162 2.00000 37 -20.5337 2.00000 38 -20.5336 2.00000 39 -20.4102 2.00000 40 -20.4102 2.00000 41 -14.2114 2.00000 42 -14.2113 2.00000 43 -14.0841 2.00000 44 -14.0841 2.00000 45 -13.9333 2.00000 46 -13.9333 2.00000 47 -13.2543 2.00000 48 -13.2543 2.00000 49 -12.8374 2.00000 50 -12.8374 2.00000 51 -12.5582 2.00000 52 -12.5582 2.00000 53 -12.2705 2.00000 54 -12.2705 2.00000 55 -11.4819 2.00000 56 -11.4819 2.00000 57 -11.2224 2.00000 58 -11.2224 2.00000 59 -11.0896 2.00000 60 -11.0896 2.00000 61 -10.8745 2.00000 62 -10.8745 2.00000 63 -10.7813 2.00000 64 -10.7813 2.00000 65 -10.6923 2.00000 66 -10.6923 2.00000 67 -10.4278 2.00000 68 -10.4278 2.00000 69 -10.2985 2.00000 70 -10.2985 2.00000 71 -10.1374 2.00000 72 -10.1374 2.00000 73 -9.9132 2.00000 74 -9.9132 2.00000 75 -9.6526 2.00000 76 -9.6526 2.00000 77 -9.6163 2.00000 78 -9.6163 2.00000 79 -9.5037 2.00000 80 -9.5037 2.00000 81 -9.3828 2.00000 82 -9.3828 2.00000 83 -9.1815 2.00000 84 -9.1815 2.00000 85 -8.9756 2.00000 86 -8.9756 2.00000 87 -8.7210 2.00000 88 -8.7210 2.00000 89 -8.3408 2.00000 90 -8.3408 2.00000 91 -8.0784 2.00000 92 -8.0783 2.00000 93 -8.0185 2.00000 94 -8.0185 2.00000 95 -7.9180 2.00000 96 -7.9180 2.00000 97 -7.7615 2.00000 98 -7.7615 2.00000 99 -7.7064 2.00000 100 -7.7064 2.00000 101 -7.6300 2.00000 102 -7.6300 2.00000 103 -7.4457 2.00000 104 -7.4457 2.00000 105 -7.3490 2.00000 106 -7.3490 2.00000 107 -7.2606 2.00000 108 -7.2606 2.00000 109 -7.2235 2.00000 110 -7.2235 2.00000 111 -7.0541 2.00000 112 -7.0541 2.00000 113 -6.9461 2.00000 114 -6.9461 2.00000 115 -6.8651 2.00000 116 -6.8650 2.00000 117 -6.7673 2.00000 118 -6.7673 2.00000 119 -6.6518 2.00000 120 -6.6518 2.00000 121 -6.4744 2.00000 122 -6.4744 2.00000 123 -6.3843 2.00000 124 -6.3843 2.00000 125 -6.0311 2.00000 126 -6.0311 2.00000 127 -5.4179 2.00000 128 -5.4179 2.00000 129 -5.2929 2.00000 130 -5.2929 2.00000 131 -5.2001 2.00000 132 -5.2001 2.00000 133 -5.0956 2.00000 134 -5.0956 2.00000 135 -5.0515 2.00000 136 -5.0515 2.00000 137 -4.7380 2.00000 138 -4.7380 2.00000 139 -4.6048 2.00000 140 -4.6048 2.00000 141 -4.5565 2.00000 142 -4.5564 2.00000 143 -4.4257 2.00000 144 -4.4257 2.00000 145 -4.1655 2.00000 146 -4.1655 2.00000 147 -4.0882 2.00000 148 -4.0882 2.00000 149 -4.0017 2.00000 150 -4.0016 2.00000 151 -3.9623 2.00000 152 -3.9623 2.00000 153 -3.6101 2.00000 154 -3.6101 2.00000 155 -2.5780 2.00000 156 -2.5780 2.00000 157 -2.3958 2.00000 158 -2.3957 2.00000 159 -2.2007 1.65948 160 -2.2006 1.65814 161 -2.1315 0.31422 162 -2.1315 0.31422 163 -0.1989 0.00000 164 -0.1989 0.00000 165 0.4317 0.00000 166 0.4317 0.00000 167 0.8603 0.00000 168 0.8603 0.00000 169 1.1751 0.00000 170 1.1751 0.00000 171 1.5780 0.00000 172 1.5780 0.00000 173 2.3434 0.00000 174 2.3434 0.00000 175 2.4610 0.00000 176 2.4610 0.00000 177 2.9379 0.00000 178 2.9379 0.00000 179 3.1624 0.00000 180 3.1624 0.00000 181 3.2950 0.00000 182 3.2950 0.00000 183 3.3395 0.00000 184 3.3395 0.00000 185 3.5501 0.00000 186 3.5501 0.00000 187 3.7059 0.00000 188 3.7059 0.00000 189 3.8545 0.00000 190 3.8545 0.00000 191 3.9408 0.00000 192 3.9408 0.00000 193 4.0970 0.00000 194 4.0970 0.00000 195 4.2424 0.00000 196 4.2424 0.00000 197 4.3942 0.00000 198 4.3943 0.00000 199 4.5264 0.00000 200 4.5264 0.00000 201 4.6475 0.00000 202 4.6477 0.00000 203 4.8754 0.00000 204 4.8754 0.00000 205 4.9578 0.00000 206 4.9578 0.00000 207 5.1121 0.00000 208 5.1121 0.00000 209 5.2143 0.00000 210 5.2143 0.00000 211 5.3464 0.00000 212 5.3464 0.00000 213 5.4121 0.00000 214 5.4122 0.00000 215 5.4464 0.00000 216 5.4464 0.00000 217 5.5211 0.00000 218 5.5211 0.00000 219 5.7259 0.00000 220 5.7259 0.00000 221 5.8280 0.00000 222 5.8280 0.00000 223 5.8917 0.00000 224 5.8918 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6808 2.00000 2 -27.6761 2.00000 3 -26.3492 2.00000 4 -26.3285 2.00000 5 -26.1926 2.00000 6 -26.1665 2.00000 7 -25.4906 2.00000 8 -25.4902 2.00000 9 -24.7665 2.00000 10 -24.7663 2.00000 11 -24.7154 2.00000 12 -24.6842 2.00000 13 -24.6070 2.00000 14 -24.5895 2.00000 15 -24.1652 2.00000 16 -24.1440 2.00000 17 -23.5916 2.00000 18 -23.5782 2.00000 19 -23.4576 2.00000 20 -23.4228 2.00000 21 -23.3202 2.00000 22 -23.3083 2.00000 23 -22.9424 2.00000 24 -22.9281 2.00000 25 -22.7377 2.00000 26 -22.7283 2.00000 27 -22.0954 2.00000 28 -22.0949 2.00000 29 -21.8899 2.00000 30 -21.8887 2.00000 31 -21.4789 2.00000 32 -21.4671 2.00000 33 -21.3936 2.00000 34 -21.3864 2.00000 35 -20.6093 2.00000 36 -20.6076 2.00000 37 -20.5632 2.00000 38 -20.5479 2.00000 39 -20.4047 2.00000 40 -20.3877 2.00000 41 -14.2263 2.00000 42 -14.1951 2.00000 43 -14.1306 2.00000 44 -14.0884 2.00000 45 -14.0799 2.00000 46 -13.9774 2.00000 47 -13.2738 2.00000 48 -13.2534 2.00000 49 -12.8956 2.00000 50 -12.8542 2.00000 51 -12.6250 2.00000 52 -12.6202 2.00000 53 -12.2236 2.00000 54 -11.8713 2.00000 55 -11.4439 2.00000 56 -11.4310 2.00000 57 -11.2915 2.00000 58 -11.2380 2.00000 59 -11.2290 2.00000 60 -11.0750 2.00000 61 -10.8721 2.00000 62 -10.8382 2.00000 63 -10.8217 2.00000 64 -10.7435 2.00000 65 -10.6244 2.00000 66 -10.5096 2.00000 67 -10.4549 2.00000 68 -10.3564 2.00000 69 -10.3378 2.00000 70 -10.1966 2.00000 71 -10.1329 2.00000 72 -10.0594 2.00000 73 -9.8837 2.00000 74 -9.8541 2.00000 75 -9.7881 2.00000 76 -9.6929 2.00000 77 -9.6319 2.00000 78 -9.6140 2.00000 79 -9.5582 2.00000 80 -9.4520 2.00000 81 -9.3232 2.00000 82 -9.3000 2.00000 83 -9.2275 2.00000 84 -9.1586 2.00000 85 -9.0415 2.00000 86 -9.0114 2.00000 87 -8.7795 2.00000 88 -8.6659 2.00000 89 -8.3800 2.00000 90 -8.3326 2.00000 91 -8.1259 2.00000 92 -8.0349 2.00000 93 -8.0340 2.00000 94 -8.0003 2.00000 95 -7.9531 2.00000 96 -7.9485 2.00000 97 -7.8233 2.00000 98 -7.8156 2.00000 99 -7.7427 2.00000 100 -7.7171 2.00000 101 -7.5956 2.00000 102 -7.5869 2.00000 103 -7.4995 2.00000 104 -7.4811 2.00000 105 -7.3706 2.00000 106 -7.3534 2.00000 107 -7.2808 2.00000 108 -7.2554 2.00000 109 -7.1509 2.00000 110 -7.1450 2.00000 111 -7.0383 2.00000 112 -7.0335 2.00000 113 -6.9842 2.00000 114 -6.9300 2.00000 115 -6.8997 2.00000 116 -6.8736 2.00000 117 -6.7812 2.00000 118 -6.7377 2.00000 119 -6.6980 2.00000 120 -6.6058 2.00000 121 -6.5101 2.00000 122 -6.4915 2.00000 123 -6.4310 2.00000 124 -6.3132 2.00000 125 -6.0431 2.00000 126 -6.0416 2.00000 127 -5.5430 2.00000 128 -5.5240 2.00000 129 -5.3536 2.00000 130 -5.3418 2.00000 131 -5.2470 2.00000 132 -5.1973 2.00000 133 -5.1028 2.00000 134 -5.0117 2.00000 135 -5.0091 2.00000 136 -4.9732 2.00000 137 -4.8214 2.00000 138 -4.8000 2.00000 139 -4.6886 2.00000 140 -4.6180 2.00000 141 -4.5701 2.00000 142 -4.5351 2.00000 143 -4.4362 2.00000 144 -4.3436 2.00000 145 -4.1806 2.00000 146 -4.1412 2.00000 147 -4.1043 2.00000 148 -4.0421 2.00000 149 -3.9975 2.00000 150 -3.9914 2.00000 151 -3.9685 2.00000 152 -3.9427 2.00000 153 -3.6118 2.00000 154 -3.6035 2.00000 155 -2.6130 2.00000 156 -2.5598 2.00000 157 -2.4012 2.00000 158 -2.3691 2.00000 159 -2.2058 1.72664 160 -2.2023 1.68193 161 -1.8012 0.00000 162 -1.7839 0.00000 163 -0.8261 0.00000 164 -0.7316 0.00000 165 0.2751 0.00000 166 0.3316 0.00000 167 1.0495 0.00000 168 1.0996 0.00000 169 1.6234 0.00000 170 1.6813 0.00000 171 1.8451 0.00000 172 1.8799 0.00000 173 2.0578 0.00000 174 2.1714 0.00000 175 2.4591 0.00000 176 2.5504 0.00000 177 2.6826 0.00000 178 2.7811 0.00000 179 2.8963 0.00000 180 2.9685 0.00000 181 3.3033 0.00000 182 3.3382 0.00000 183 3.4388 0.00000 184 3.4715 0.00000 185 3.5995 0.00000 186 3.7202 0.00000 187 3.7645 0.00000 188 3.8110 0.00000 189 3.8327 0.00000 190 3.8495 0.00000 191 3.9503 0.00000 192 4.0228 0.00000 193 4.0909 0.00000 194 4.1607 0.00000 195 4.2962 0.00000 196 4.3977 0.00000 197 4.3997 0.00000 198 4.4456 0.00000 199 4.5647 0.00000 200 4.5833 0.00000 201 4.6012 0.00000 202 4.6545 0.00000 203 4.7490 0.00000 204 4.7492 0.00000 205 4.8609 0.00000 206 4.9722 0.00000 207 5.0507 0.00000 208 5.1196 0.00000 209 5.2320 0.00000 210 5.2454 0.00000 211 5.3033 0.00000 212 5.3351 0.00000 213 5.3651 0.00000 214 5.4191 0.00000 215 5.4569 0.00000 216 5.5977 0.00000 217 5.6092 0.00000 218 5.6450 0.00000 219 5.6805 0.00000 220 5.7137 0.00000 221 5.8318 0.00000 222 5.8545 0.00000 223 5.9303 0.00000 224 5.9608 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.001 0.000 0.001 0.003 0.001 9.672 30.910 0.002 0.005 0.001 0.004 0.012 0.002 0.000 0.002 6.935 0.001 -0.000 10.362 0.001 -0.001 0.001 0.005 0.001 6.935 0.001 0.001 10.362 0.001 0.000 0.001 -0.000 0.001 6.934 -0.001 0.001 10.360 0.001 0.004 10.362 0.001 -0.001 14.569 0.002 -0.002 0.003 0.012 0.001 10.362 0.001 0.002 14.570 0.002 0.001 0.002 -0.001 0.001 10.360 -0.002 0.002 14.567 -0.001 -0.001 0.001 0.000 0.002 0.001 0.000 0.002 0.001 0.001 0.004 0.001 0.000 0.004 0.001 0.000 0.000 0.001 -0.001 0.004 -0.001 -0.001 0.005 -0.001 0.001 0.002 0.000 -0.000 0.006 0.000 -0.000 0.006 -0.001 -0.001 -0.001 0.001 0.000 -0.001 0.001 0.000 total augmentation occupancy for first ion, spin component: 1 0.903 -0.044 -0.004 -0.028 0.002 0.000 0.003 -0.001 0.007 0.004 -0.006 -0.006 0.013 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 -0.001 -0.004 -0.000 0.099 0.001 0.004 -0.011 -0.000 -0.001 -0.006 0.003 0.000 -0.001 -0.004 -0.028 0.001 0.001 0.102 -0.004 -0.000 -0.011 0.001 -0.002 -0.000 0.004 0.009 -0.011 0.002 -0.001 0.004 -0.004 0.115 -0.001 0.000 -0.013 -0.004 -0.002 0.006 -0.018 0.003 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.001 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.004 -0.000 0.003 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.002 0.005 0.012 -0.006 0.000 0.000 0.004 0.006 -0.000 -0.000 -0.001 0.003 0.002 0.018 -0.011 0.010 -0.006 0.000 -0.001 0.009 -0.018 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 -0.002 0.013 -0.001 -0.004 -0.011 0.003 0.000 0.001 -0.000 0.012 0.012 0.010 -0.002 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.04772 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78410.94993 78173.24982-84725.34447 -145.84359 911.70941 350.83457 Hartree 83154.55033 83349.78090-77329.04750 -125.29583 465.11206 213.81835 E(xc) -1468.23827 -1471.26881 -1472.14201 -0.31335 2.54215 0.68150 Local ************************157731.56087 277.47147 -1270.30821 -529.96709 n-local -844.21247 -842.78105 -850.13023 1.49751 4.37004 0.17114 augment 203.55394 214.97177 217.48410 -0.49119 -6.96082 -2.21263 Kinetic 6015.58127 6174.12872 6218.03359 -6.65694 -104.30188 -30.50927 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.38014 -6.93376 -5.95017 -0.04200 0.29142 -0.02376 ------------------------------------------------------------------------------------- Total 5.19782 -0.00590 -2.79717 0.32608 2.45417 2.79282 in kB 4.48677 -0.00509 -2.41453 0.28147 2.11844 2.41077 external pressure = 0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.185E+01 -.435E+01 0.151E+03 0.179E+01 0.415E+01 -.151E+03 -.919E-01 0.135E+00 0.936E+00 -.132E-03 -.224E-03 -.210E-01 -.185E+01 -.435E+01 0.151E+03 0.179E+01 0.415E+01 -.151E+03 -.919E-01 0.135E+00 0.936E+00 0.966E-04 -.133E-02 -.212E-01 -.140E+00 -.400E+01 -.274E+03 -.149E+00 0.414E+01 0.272E+03 0.245E+00 -.180E+00 0.208E+01 -.158E-03 0.153E-03 -.202E-01 -.140E+00 -.400E+01 -.274E+03 -.149E+00 0.414E+01 0.272E+03 0.245E+00 -.180E+00 0.208E+01 -.156E-03 0.129E-03 -.203E-01 0.722E+01 -.171E+02 -.253E+03 -.852E+01 0.174E+02 0.249E+03 0.143E+01 -.376E+00 0.385E+01 0.108E-03 -.557E-04 -.716E-01 0.112E+02 0.101E+02 0.100E+04 -.121E+02 -.109E+02 -.101E+04 0.690E+00 0.957E+00 0.516E+01 0.416E-03 0.481E-02 -.388E-01 0.722E+01 -.171E+02 -.253E+03 -.852E+01 0.174E+02 0.249E+03 0.143E+01 -.376E+00 0.385E+01 0.433E-04 -.276E-03 -.719E-01 0.112E+02 0.101E+02 0.100E+04 -.121E+02 -.109E+02 -.101E+04 0.690E+00 0.957E+00 0.516E+01 0.183E-04 0.332E-02 -.317E-01 -.147E+03 0.121E+03 -.353E+03 0.176E+03 -.145E+03 0.359E+03 -.290E+02 0.232E+02 -.625E+01 0.857E-04 -.122E-03 -.721E-01 0.211E+03 -.173E+03 0.111E+04 -.242E+03 0.205E+03 -.112E+04 0.312E+02 -.323E+02 0.133E+02 0.101E-01 -.940E-02 -.479E-02 -.147E+03 0.121E+03 -.353E+03 0.176E+03 -.145E+03 0.359E+03 -.290E+02 0.232E+02 -.625E+01 0.801E-04 -.145E-03 -.718E-01 0.211E+03 -.173E+03 0.111E+04 -.242E+03 0.205E+03 -.112E+04 0.312E+02 -.323E+02 0.133E+02 0.165E-01 -.182E-01 -.441E-02 0.143E+02 -.136E+03 -.677E+03 -.166E+02 0.159E+03 0.706E+03 0.214E+01 -.228E+02 -.281E+02 -.302E-05 0.887E-03 -.730E-01 0.207E+01 0.218E+03 0.127E+04 -.167E+01 -.256E+03 -.131E+04 -.447E+00 0.378E+02 0.372E+02 0.457E-03 0.224E-01 0.299E-01 0.143E+02 -.136E+03 -.677E+03 -.166E+02 0.159E+03 0.706E+03 0.214E+01 -.228E+02 -.281E+02 -.259E-04 0.705E-03 -.731E-01 0.207E+01 0.218E+03 0.127E+04 -.167E+01 -.256E+03 -.131E+04 -.447E+00 0.378E+02 0.372E+02 0.551E-03 0.128E-01 0.248E-01 -.461E+02 -.116E+03 0.230E+03 0.550E+02 0.137E+03 -.273E+03 -.910E+01 -.206E+02 0.433E+02 -.218E-03 0.279E-03 -.690E-01 0.714E+02 0.117E+03 0.546E+03 -.784E+02 -.132E+03 -.516E+03 0.684E+01 0.149E+02 -.303E+02 0.498E-02 0.123E-01 -.698E-01 -.461E+02 -.116E+03 0.230E+03 0.550E+02 0.137E+03 -.273E+03 -.910E+01 -.206E+02 0.433E+02 -.364E-03 -.500E-03 -.693E-01 0.714E+02 0.117E+03 0.546E+03 -.784E+02 -.132E+03 -.516E+03 0.684E+01 0.149E+02 -.303E+02 0.325E-02 0.727E-02 -.614E-01 0.199E+03 0.120E+03 -.262E+03 -.235E+03 -.145E+03 0.261E+03 0.369E+02 0.251E+02 -.106E+00 0.381E-03 -.491E-04 -.716E-01 -.273E+03 -.986E+02 0.102E+04 0.312E+03 0.117E+03 -.102E+04 -.391E+02 -.181E+02 0.394E+01 -.216E-01 -.109E-01 -.195E-01 0.199E+03 0.120E+03 -.262E+03 -.235E+03 -.145E+03 0.261E+03 0.369E+02 0.251E+02 -.106E+00 0.305E-03 -.674E-04 -.720E-01 -.273E+03 -.986E+02 0.102E+04 0.312E+03 0.117E+03 -.102E+04 -.391E+02 -.181E+02 0.394E+01 -.144E-01 -.613E-02 -.177E-01 -.820E+01 -.211E+02 0.212E+03 -.137E+02 0.182E+02 -.241E+03 0.220E+02 0.292E+01 0.299E+02 0.112E-02 0.319E-03 -.687E-01 0.349E+02 0.483E+02 0.604E+03 -.298E+02 -.575E+02 -.574E+03 -.523E+01 0.934E+01 -.302E+02 0.289E-02 0.173E-02 -.594E-01 -.820E+01 -.211E+02 0.212E+03 -.137E+02 0.182E+02 -.241E+03 0.220E+02 0.292E+01 0.299E+02 0.798E-03 -.100E-02 -.683E-01 0.349E+02 0.483E+02 0.604E+03 -.298E+02 -.575E+02 -.574E+03 -.523E+01 0.934E+01 -.302E+02 0.574E-02 -.385E-02 -.602E-01 -.316E+02 0.329E+02 0.302E+02 0.697E+02 -.462E+02 -.338E+02 -.380E+02 0.134E+02 0.383E+01 0.486E-03 -.261E-03 -.696E-01 0.436E+02 -.631E+02 0.767E+03 -.712E+02 0.735E+02 -.757E+03 0.276E+02 -.106E+02 -.103E+02 -.399E-03 -.122E-01 -.465E-01 -.316E+02 0.329E+02 0.302E+02 0.697E+02 -.462E+02 -.338E+02 -.380E+02 0.134E+02 0.383E+01 0.217E-03 0.794E-03 -.697E-01 0.436E+02 -.631E+02 0.767E+03 -.712E+02 0.735E+02 -.757E+03 0.276E+02 -.106E+02 -.103E+02 0.174E-02 -.449E-02 -.463E-01 0.574E+02 -.612E+01 0.220E+03 -.891E+02 0.226E+02 -.204E+03 0.319E+02 -.164E+02 -.152E+02 -.748E-06 -.461E-03 -.691E-01 -.475E+02 -.811E+00 0.485E+03 0.313E+02 -.208E+02 -.462E+03 0.163E+02 0.216E+02 -.239E+02 -.590E-02 0.116E-02 -.666E-01 0.574E+02 -.612E+01 0.220E+03 -.891E+02 0.226E+02 -.204E+03 0.319E+02 -.164E+02 -.152E+02 0.292E-03 -.115E-02 -.718E-01 -.475E+02 -.810E+00 0.485E+03 0.313E+02 -.208E+02 -.462E+03 0.163E+02 0.216E+02 -.239E+02 -.395E-02 0.258E-03 -.633E-01 0.160E+02 0.191E+02 -.771E+03 -.258E+02 -.207E+02 0.798E+03 0.100E+02 0.144E+01 -.277E+02 -.588E-03 0.146E-03 -.692E-01 -.438E+02 0.645E+01 -.980E+03 0.304E+02 0.301E+01 0.944E+03 0.133E+02 -.953E+01 0.363E+02 -.890E-02 0.180E-02 -.565E-01 0.160E+02 0.191E+02 -.771E+03 -.258E+02 -.207E+02 0.798E+03 0.100E+02 0.144E+01 -.277E+02 -.594E-03 0.413E-04 -.691E-01 -.438E+02 0.645E+01 -.980E+03 0.304E+02 0.301E+01 0.944E+03 0.133E+02 -.953E+01 0.363E+02 -.890E-02 0.179E-02 -.566E-01 -.596E+01 -.236E+01 -.803E+03 0.197E+02 -.174E+02 0.822E+03 -.138E+02 0.197E+02 -.187E+02 0.180E-02 -.973E-03 -.698E-01 -.756E+01 0.819E+01 -.104E+04 0.442E+02 -.147E+01 0.105E+04 -.366E+02 -.671E+01 -.633E+01 0.542E-02 -.149E-02 -.512E-01 -.596E+01 -.236E+01 -.803E+03 0.197E+02 -.174E+02 0.822E+03 -.138E+02 0.197E+02 -.187E+02 0.179E-02 -.878E-03 -.698E-01 -.756E+01 0.819E+01 -.104E+04 0.442E+02 -.147E+01 0.105E+04 -.366E+02 -.671E+01 -.633E+01 0.542E-02 -.149E-02 -.512E-01 0.645E+01 -.425E+02 -.106E+04 -.729E+01 0.515E+02 0.102E+04 0.876E+00 -.902E+01 0.411E+02 0.284E-02 -.249E-02 -.318E-01 -.169E+02 0.544E+01 -.508E+03 0.187E+02 -.699E+01 0.537E+03 -.169E+01 0.166E+01 -.289E+02 -.501E-03 -.141E-03 -.717E-01 0.645E+01 -.425E+02 -.106E+04 -.729E+01 0.515E+02 0.102E+04 0.876E+00 -.902E+01 0.411E+02 0.284E-02 -.247E-02 -.318E-01 -.169E+02 0.544E+01 -.508E+03 0.187E+02 -.699E+01 0.537E+03 -.169E+01 0.166E+01 -.289E+02 -.525E-03 -.838E-04 -.715E-01 -.729E+00 -.388E+02 -.463E+02 -.562E+00 0.438E+02 0.530E+02 0.128E+01 -.501E+01 -.654E+01 0.682E-04 0.761E-04 -.116E-01 0.223E+01 0.271E+02 0.183E+03 -.177E+00 -.309E+02 -.190E+03 -.209E+01 0.378E+01 0.598E+01 0.214E-02 -.810E-03 -.852E-02 -.729E+00 -.388E+02 -.463E+02 -.562E+00 0.438E+02 0.530E+02 0.128E+01 -.501E+01 -.654E+01 0.451E-04 -.259E-04 -.115E-01 0.223E+01 0.271E+02 0.183E+03 -.177E+00 -.309E+02 -.190E+03 -.209E+01 0.378E+01 0.598E+01 0.319E-02 -.215E-02 -.914E-02 -.616E+02 0.195E+02 0.272E+02 0.688E+02 -.233E+02 -.266E+02 -.727E+01 0.380E+01 -.585E+00 0.333E-04 0.146E-03 -.115E-01 0.358E+02 -.190E+02 0.127E+03 -.403E+02 0.237E+02 -.129E+03 0.468E+01 -.492E+01 0.170E+01 0.808E-05 0.145E-02 -.977E-02 -.616E+02 0.195E+02 0.272E+02 0.688E+02 -.233E+02 -.266E+02 -.727E+01 0.380E+01 -.585E+00 -.388E-04 -.858E-04 -.114E-01 0.358E+02 -.190E+02 0.127E+03 -.403E+02 0.237E+02 -.129E+03 0.468E+01 -.492E+01 0.170E+01 0.325E-03 0.297E-03 -.920E-02 0.485E+02 0.359E+02 0.258E+02 -.555E+02 -.404E+02 -.269E+02 0.672E+01 0.456E+01 0.113E+01 0.478E-04 -.765E-04 -.115E-01 -.407E+02 -.253E+02 0.119E+03 0.476E+02 0.293E+02 -.119E+03 -.667E+01 -.375E+01 -.406E+00 0.201E-03 -.429E-03 -.803E-02 0.485E+02 0.359E+02 0.258E+02 -.555E+02 -.404E+02 -.269E+02 0.672E+01 0.456E+01 0.113E+01 0.738E-05 0.106E-03 -.115E-01 -.407E+02 -.253E+02 0.119E+03 0.476E+02 0.293E+02 -.119E+03 -.667E+01 -.375E+01 -.406E+00 0.876E-03 0.687E-03 -.849E-02 0.255E+02 -.502E+02 -.258E+02 -.278E+02 0.574E+02 0.287E+02 0.217E+01 -.722E+01 -.294E+01 0.400E-04 -.972E-04 -.116E-01 -.142E+02 0.267E+02 0.191E+03 0.152E+02 -.326E+02 -.196E+03 -.997E+00 0.590E+01 0.482E+01 -.100E-02 -.491E-02 -.577E-02 0.255E+02 -.502E+02 -.258E+02 -.278E+02 0.574E+02 0.287E+02 0.217E+01 -.722E+01 -.294E+01 0.737E-05 0.169E-04 -.117E-01 -.142E+02 0.267E+02 0.191E+03 0.152E+02 -.326E+02 -.196E+03 -.997E+00 0.590E+01 0.482E+01 -.393E-03 -.294E-02 -.556E-02 -.631E+02 0.764E+01 0.166E+02 0.711E+02 -.861E+01 -.146E+02 -.791E+01 0.922E+00 -.213E+01 -.224E-03 0.340E-04 -.115E-01 -.175E+01 -.733E+01 0.162E+03 -.104E+01 0.830E+01 -.168E+03 0.284E+01 -.807E+00 0.602E+01 -.286E-02 0.806E-03 -.115E-01 -.631E+02 0.764E+01 0.166E+02 0.711E+02 -.861E+01 -.146E+02 -.791E+01 0.922E+00 -.213E+01 -.275E-03 -.510E-04 -.120E-01 -.175E+01 -.733E+01 0.162E+03 -.104E+01 0.830E+01 -.168E+03 0.284E+01 -.807E+00 0.602E+01 -.204E-02 0.592E-03 -.103E-01 0.145E+02 0.317E+02 0.968E+02 -.152E+02 -.357E+02 -.102E+03 0.719E+00 0.412E+01 0.483E+01 0.227E-03 0.325E-03 -.112E-01 -.604E+02 -.524E+02 0.844E+02 0.666E+02 0.580E+02 -.840E+02 -.612E+01 -.561E+01 -.510E+00 -.541E-03 -.141E-03 -.104E-01 0.145E+02 0.317E+02 0.968E+02 -.152E+02 -.357E+02 -.102E+03 0.719E+00 0.412E+01 0.483E+01 0.350E-03 0.384E-03 -.120E-01 -.604E+02 -.524E+02 0.844E+02 0.666E+02 0.580E+02 -.840E+02 -.612E+01 -.561E+01 -.510E+00 -.371E-03 -.142E-04 -.101E-01 0.205E+02 -.190E+02 -.595E+02 -.223E+02 0.232E+02 0.549E+02 0.185E+01 -.407E+01 0.472E+01 -.144E-04 -.548E-04 -.118E-01 0.308E+02 0.524E+02 -.233E+03 -.348E+02 -.573E+02 0.238E+03 0.402E+01 0.483E+01 -.530E+01 -.171E-02 -.984E-03 -.370E-02 0.205E+02 -.190E+02 -.595E+02 -.223E+02 0.232E+02 0.549E+02 0.185E+01 -.407E+01 0.472E+01 -.148E-04 -.775E-04 -.118E-01 0.308E+02 0.524E+02 -.233E+03 -.348E+02 -.573E+02 0.238E+03 0.402E+01 0.483E+01 -.530E+01 -.171E-02 -.984E-03 -.370E-02 -.365E+02 0.198E+02 -.929E+02 0.414E+02 -.227E+02 0.905E+02 -.503E+01 0.297E+01 0.245E+01 -.127E-03 0.277E-03 -.117E-01 -.796E+02 -.193E+02 -.204E+03 0.874E+02 0.211E+02 0.207E+03 -.760E+01 -.176E+01 -.294E+01 0.128E-02 0.770E-03 -.578E-02 -.365E+02 0.198E+02 -.929E+02 0.414E+02 -.227E+02 0.905E+02 -.503E+01 0.297E+01 0.245E+01 -.129E-03 0.253E-03 -.117E-01 -.796E+02 -.193E+02 -.204E+03 0.874E+02 0.211E+02 0.207E+03 -.760E+01 -.176E+01 -.294E+01 0.128E-02 0.768E-03 -.579E-02 0.308E+02 0.833E+01 -.879E+02 -.356E+02 -.107E+02 0.844E+02 0.479E+01 0.239E+01 0.350E+01 0.134E-04 0.228E-04 -.118E-01 0.738E+02 -.319E+02 -.207E+03 -.809E+02 0.350E+02 0.210E+03 0.701E+01 -.316E+01 -.306E+01 -.183E-03 0.184E-03 -.597E-02 0.308E+02 0.833E+01 -.879E+02 -.356E+02 -.107E+02 0.844E+02 0.479E+01 0.239E+01 0.350E+01 0.135E-04 0.461E-04 -.118E-01 0.738E+02 -.319E+02 -.207E+03 -.809E+02 0.350E+02 0.210E+03 0.701E+01 -.316E+01 -.306E+01 -.183E-03 0.185E-03 -.596E-02 -.114E+01 -.696E+02 -.116E+03 0.116E+01 0.779E+02 0.115E+03 -.413E-01 -.833E+01 0.101E+01 0.746E-04 -.153E-03 -.116E-01 0.111E+02 0.461E+02 -.129E+03 -.128E+02 -.517E+02 0.125E+03 0.179E+01 0.563E+01 0.395E+01 0.162E-03 -.566E-03 -.997E-02 -.114E+01 -.696E+02 -.116E+03 0.116E+01 0.779E+02 0.115E+03 -.413E-01 -.833E+01 0.101E+01 0.734E-04 -.141E-03 -.116E-01 0.111E+02 0.461E+02 -.129E+03 -.128E+02 -.517E+02 0.125E+03 0.179E+01 0.563E+01 0.395E+01 0.161E-03 -.570E-03 -.996E-02 0.688E+02 0.599E+01 -.230E+03 -.754E+02 -.687E+01 0.235E+03 0.661E+01 0.881E+00 -.479E+01 -.134E-02 -.636E-03 0.710E-03 0.349E+02 0.602E+01 -.251E+02 -.415E+02 -.692E+01 0.210E+02 0.654E+01 0.936E+00 0.390E+01 -.320E-04 -.530E-04 -.119E-01 0.688E+02 0.599E+01 -.230E+03 -.754E+02 -.687E+01 0.235E+03 0.661E+01 0.881E+00 -.479E+01 -.134E-02 -.635E-03 0.710E-03 0.349E+02 0.602E+01 -.251E+02 -.415E+02 -.692E+01 0.210E+02 0.654E+01 0.936E+00 0.390E+01 -.399E-04 -.438E-04 -.119E-01 -.690E+02 -.110E+01 -.229E+03 0.757E+02 0.833E+00 0.233E+03 -.678E+01 0.259E+00 -.457E+01 0.177E-02 -.267E-04 0.500E-03 -.354E+02 0.206E+01 -.195E+02 0.415E+02 -.242E+01 0.148E+02 -.616E+01 0.321E+00 0.454E+01 -.430E-04 0.201E-04 -.119E-01 -.690E+02 -.110E+01 -.229E+03 0.757E+02 0.833E+00 0.233E+03 -.678E+01 0.259E+00 -.457E+01 0.177E-02 -.280E-04 0.501E-03 -.354E+02 0.206E+01 -.195E+02 0.415E+02 -.242E+01 0.148E+02 -.616E+01 0.321E+00 0.454E+01 -.414E-04 0.736E-05 -.120E-01 ----------------------------------------------------------------------------------------------- -.451E+02 -.444E+02 -.166E+02 0.298E-12 0.770E-12 0.217E-11 0.451E+02 0.444E+02 0.195E+02 0.287E-02 -.169E-01 -.289E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05451 -0.05790 15.15678 -0.139695 -0.069301 0.150985 3.55072 4.89239 15.15678 -0.139695 -0.069301 0.150985 6.78225 8.99952 21.05404 -0.055331 -0.046355 0.094666 3.17701 4.04922 21.05404 -0.055331 -0.046355 0.094666 3.21659 8.15653 18.42153 0.114784 -0.164689 0.170056 4.01978 1.82635 12.44259 -0.214734 0.178134 -0.141868 6.82183 3.20623 18.42153 0.114784 -0.164689 0.170056 0.41454 6.77665 12.44259 -0.214734 0.178134 -0.141868 0.74807 2.26726 18.75774 0.105719 -0.102160 -0.252070 6.60594 7.82239 12.21335 -0.027035 -0.113450 -0.049072 4.35331 7.21755 18.75774 0.105719 -0.102160 -0.252070 3.00070 2.87209 12.21335 -0.027035 -0.113450 -0.049072 3.14468 9.14240 19.57446 -0.112947 0.273227 0.179776 4.02794 0.77407 11.44386 -0.045719 0.018567 -0.031106 6.74991 4.19211 19.57446 -0.112947 0.273227 0.179776 0.42271 5.72437 11.44386 -0.045719 0.018567 -0.031106 3.50043 8.82929 17.15468 -0.129296 -0.151637 0.246046 3.74086 1.19999 13.83478 -0.204407 -0.297744 0.092844 7.10566 3.87899 17.15468 -0.129296 -0.151637 0.246046 0.13562 6.15029 13.83478 -0.204407 -0.297744 0.092844 1.96269 7.37652 18.44580 -0.087839 -0.032359 -0.260321 5.36392 2.48237 12.57256 0.230454 -0.010523 0.107076 5.56793 2.42622 18.44580 -0.087839 -0.032359 -0.260321 1.75868 7.43266 12.57256 0.230454 -0.010523 0.107076 1.47506 0.66106 16.39903 0.046086 0.057049 -0.075753 5.47762 9.12409 14.22569 -0.193949 0.165657 0.129090 5.08030 5.61135 16.39903 0.046086 0.057049 -0.075753 1.87239 4.17380 14.22569 -0.193949 0.165657 0.129090 2.45142 4.96240 17.00804 0.071077 0.103298 0.172915 4.93836 4.88435 13.71213 -0.072897 -0.152218 0.025978 6.05665 0.01211 17.00804 0.071077 0.103298 0.172915 1.33312 9.83464 13.71213 -0.072897 -0.152218 0.025978 0.20848 7.82220 15.81279 0.240182 -0.001624 -0.048334 6.52063 1.93427 14.88200 0.126467 -0.052775 -0.095998 3.81372 2.87191 15.81279 0.240182 -0.001624 -0.048334 2.91540 6.88456 14.88200 0.126467 -0.052775 -0.095998 1.02699 0.42405 20.50728 0.241543 -0.136269 -0.221672 1.04202 7.80696 22.06440 -0.035511 -0.046655 0.086720 4.63222 5.37434 20.50728 0.241543 -0.136269 -0.221672 4.64726 2.85667 22.06440 -0.035511 -0.046655 0.086720 1.56621 5.19007 20.72632 0.001192 -0.081793 0.115969 1.94104 2.51605 22.00598 0.018590 0.017240 0.026044 5.17144 0.23978 20.72632 0.001192 -0.081793 0.115969 5.54628 7.46634 22.00598 0.018590 0.017240 0.026044 3.17038 5.19007 23.02099 0.046744 0.058000 -0.062151 3.20031 2.79339 19.51352 0.199315 0.104613 0.187999 6.77562 0.23977 23.02099 0.046744 0.058000 -0.062151 6.80555 7.74369 19.51352 0.199315 0.104613 0.187999 1.34580 1.23497 17.17398 -0.042938 0.058905 0.051004 5.76024 8.62185 13.40743 -0.014260 -0.045340 -0.183497 4.95103 6.18526 17.17398 -0.042938 0.058905 0.051004 2.15500 3.67156 13.40743 -0.014260 -0.045340 -0.183497 2.34276 0.21837 16.49267 -0.024486 -0.009789 0.012024 4.81216 9.83700 13.96221 0.107491 -0.223707 0.067440 5.94799 5.16866 16.49267 -0.024486 -0.009789 0.012024 1.20692 4.88671 13.96221 0.107491 -0.223707 0.067440 1.63478 4.43762 16.88374 -0.167759 0.038904 -0.021231 5.80750 5.35772 13.76289 0.126073 0.210028 -0.009617 5.24002 9.38791 16.88374 -0.167759 0.038904 -0.021231 2.20227 0.40742 13.76289 0.126073 0.210028 -0.009617 2.16557 5.83272 17.36044 -0.058049 -0.111295 -0.072616 5.08018 4.11802 13.09759 -0.045614 -0.034571 -0.014235 5.77081 0.88243 17.36044 -0.058049 -0.111295 -0.072616 1.47495 9.06831 13.09759 -0.045614 -0.034571 -0.014235 1.14691 7.70928 16.05856 0.051482 -0.021673 -0.077507 6.09883 2.07112 13.96371 0.043071 0.139963 0.042015 4.75215 2.75898 16.05856 0.051482 -0.021673 -0.077507 2.49360 7.02142 13.96371 0.043071 0.139963 0.042015 0.12058 7.16230 15.03153 -0.048272 0.119339 0.076750 0.02783 2.59444 14.92800 0.111899 0.030261 -0.094315 3.72581 2.21201 15.03153 -0.048272 0.119339 0.076750 3.63307 7.54473 14.92800 0.111899 0.030261 -0.094315 0.74789 1.06654 19.76066 0.022525 0.093662 0.065487 0.58916 7.23415 22.71632 -0.007435 -0.022129 -0.106879 4.35312 6.01684 19.76066 0.022525 0.093662 0.065487 4.19439 2.28385 22.71632 -0.007435 -0.022129 -0.106879 1.84143 9.84244 20.10116 -0.108914 0.094995 0.081476 1.92140 8.00556 22.42987 0.174103 0.083870 -0.019816 5.44667 4.89215 20.10116 -0.108914 0.094995 0.081476 5.52663 3.05527 22.42987 0.174103 0.083870 -0.019816 0.79751 4.81797 20.16446 -0.051806 0.037432 -0.002477 1.10858 2.87683 22.35746 -0.092172 0.022267 0.057167 4.40275 -0.13233 20.16446 -0.051806 0.037432 -0.002477 4.71381 7.82712 22.35746 -0.092172 0.022267 0.057167 1.56836 6.15594 20.60277 0.002287 0.010789 -0.156956 1.66136 1.72303 21.44675 0.039729 0.036429 -0.029130 5.17360 1.20564 20.60277 0.002287 0.010789 -0.156956 5.26659 6.67333 21.44675 0.039729 0.036429 -0.029130 2.40014 5.07978 23.61124 0.006101 -0.018253 0.056146 2.36102 2.67360 19.00038 -0.080300 0.040679 -0.123336 6.00538 0.12949 23.61124 0.006101 -0.018253 0.056146 5.96625 7.62390 19.00038 -0.080300 0.040679 -0.123336 0.36044 0.19985 23.58966 -0.081268 -0.026025 -0.003153 0.38795 7.70477 18.91670 0.015719 -0.020974 -0.142561 3.96568 5.15015 23.58966 -0.081268 -0.026025 -0.003153 3.99319 2.75448 18.91670 0.015719 -0.020974 -0.142561 ----------------------------------------------------------------------------------- total drift: 0.000897 -0.001412 0.006759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1428412262 eV energy without entropy= -502.0952081490 energy(sigma->0) = -502.11902469 d Force = 0.2438912E-01[ 0.169E-02, 0.471E-01] d Energy = 0.2424890E-01 0.140E-03 d Force =-0.5676962E+01[-0.513E+01,-0.623E+01] d Ewald =-0.5677926E+01 0.964E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2703781E-01 (-0.1183105E+01) number of electron 320.0000014 magnetization augmentation part 24.2988596 magnetization free energy = -0.497122155296E+03 energy without entropy= -0.497079663672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7753690E-01 (-0.2421789E-01) number of electron 320.0000013 magnetization augmentation part 24.0924159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1287 0.1287 free energy = -0.497199692192E+03 energy without entropy= -0.497139601791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4613598E-01 (-0.2626078E-01) number of electron 320.0000014 magnetization augmentation part 24.3460514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5519 1.0303 0.0734 free energy = -0.497153556214E+03 energy without entropy= -0.497130046921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8079797E-02 (-0.4123732E-03) number of electron 320.0000014 magnetization augmentation part 24.3269555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 0.0749 1.0144 1.9206 free energy = -0.497145476416E+03 energy without entropy= -0.497114445152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3473297E-03 (-0.1137125E-02) number of electron 320.0000014 magnetization augmentation part 24.2588940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7936 2.0070 1.0135 0.0757 0.0783 free energy = -0.497145823746E+03 energy without entropy= -0.497095523258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3498997E-02 (-0.2119947E-02) number of electron 320.0000014 magnetization augmentation part 24.2641750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 2.2717 0.8687 0.8176 0.0749 0.0675 free energy = -0.497142324749E+03 energy without entropy= -0.497089933599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7335048E-03 (-0.6863689E-04) number of electron 320.0000014 magnetization augmentation part 24.2808689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 2.2931 0.9207 0.8094 0.8094 0.0749 0.0676 free energy = -0.497141591245E+03 energy without entropy= -0.497093584772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1315925E-04 (-0.6032917E-05) number of electron 320.0000014 magnetization augmentation part 24.2820364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 2.4678 1.3764 1.3764 0.8950 0.8950 0.0749 0.0676 free energy = -0.497141578085E+03 energy without entropy= -0.497093888160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2470167E-04 (-0.4095735E-05) number of electron 320.0000014 magnetization augmentation part 24.2893355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 2.5633 1.7615 1.1802 0.8879 0.8879 0.8909 0.0749 0.0676 free energy = -0.497141553384E+03 energy without entropy= -0.497095995863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6555474E-05 (-0.1172553E-05) number of electron 320.0000014 magnetization augmentation part 24.2893355 magnetization free energy = -0.497141546828E+03 energy without entropy= -0.497095292568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2519 2 -41.2519 3 -44.3797 4 -44.3797 5 -99.2790 6 -96.2523 7 -99.2790 8 -96.2523 9 -79.1093 10 -76.0213 11 -79.1093 12 -76.0214 13 -79.1563 14 -75.7935 15 -79.1563 16 -75.7933 17 -78.6571 18 -76.3517 19 -78.6572 20 -76.3520 21 -78.8467 22 -76.2215 23 -78.8467 24 -76.2213 25 -78.1816 26 -76.8717 27 -78.1816 28 -76.8717 29 -78.0630 30 -76.7441 31 -78.0630 32 -76.7441 33 -77.2480 34 -77.4343 35 -77.2480 36 -77.4344 37 -80.1422 38 -81.6203 39 -80.1422 40 -81.6203 41 -80.0276 42 -80.8434 43 -80.0276 44 -80.8434 45 -81.5851 46 -79.4733 47 -81.5851 48 -79.4733 49 -42.1349 50 -39.9099 51 -42.1349 52 -39.9098 53 -41.8508 54 -40.0228 55 -41.8508 56 -40.0228 57 -41.7366 58 -40.0543 59 -41.7366 60 -40.0543 61 -41.8724 62 -40.0339 63 -41.8724 64 -40.0340 65 -41.3188 66 -40.0694 67 -41.3188 68 -40.0696 69 -39.9660 70 -41.3100 71 -39.9659 72 -41.3101 73 -42.9061 74 -45.2667 75 -42.9061 76 -45.2667 77 -42.8839 78 -45.4186 79 -42.8839 80 -45.4186 81 -42.6523 82 -44.8823 83 -42.6523 84 -44.8823 85 -43.9279 86 -43.6881 87 -43.9279 88 -43.6881 89 -45.3481 90 -42.7533 91 -45.3481 92 -42.7533 93 -45.3201 94 -42.6624 95 -45.3201 96 -42.6624 E-fermi : -2.1616 XC(G=0): -4.3955 alpha+bet : -3.1374 Fermi energy: -2.1616232710 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6778 2.00000 2 -27.6638 2.00000 3 -26.3461 2.00000 4 -26.3089 2.00000 5 -26.1807 2.00000 6 -26.1491 2.00000 7 -25.4800 2.00000 8 -25.4757 2.00000 9 -24.7810 2.00000 10 -24.7511 2.00000 11 -24.7375 2.00000 12 -24.6903 2.00000 13 -24.5811 2.00000 14 -24.5615 2.00000 15 -24.1019 2.00000 16 -24.0908 2.00000 17 -23.5982 2.00000 18 -23.5848 2.00000 19 -23.4825 2.00000 20 -23.4412 2.00000 21 -23.3991 2.00000 22 -23.3193 2.00000 23 -22.9164 2.00000 24 -22.8693 2.00000 25 -22.7556 2.00000 26 -22.7398 2.00000 27 -22.0923 2.00000 28 -22.0740 2.00000 29 -21.9010 2.00000 30 -21.8929 2.00000 31 -21.5533 2.00000 32 -21.4266 2.00000 33 -21.3855 2.00000 34 -21.3542 2.00000 35 -20.6249 2.00000 36 -20.6073 2.00000 37 -20.5432 2.00000 38 -20.5114 2.00000 39 -20.4168 2.00000 40 -20.3331 2.00000 41 -14.2305 2.00000 42 -14.1936 2.00000 43 -14.0836 2.00000 44 -14.0778 2.00000 45 -14.0537 2.00000 46 -13.7677 2.00000 47 -13.2411 2.00000 48 -13.2360 2.00000 49 -12.9120 2.00000 50 -12.7856 2.00000 51 -12.6757 2.00000 52 -12.5129 2.00000 53 -12.3362 2.00000 54 -12.0951 2.00000 55 -11.6201 2.00000 56 -11.4269 2.00000 57 -11.2758 2.00000 58 -11.1737 2.00000 59 -11.0906 2.00000 60 -10.9775 2.00000 61 -10.8897 2.00000 62 -10.8614 2.00000 63 -10.8149 2.00000 64 -10.7256 2.00000 65 -10.7000 2.00000 66 -10.6355 2.00000 67 -10.6065 2.00000 68 -10.4074 2.00000 69 -10.2882 2.00000 70 -10.2056 2.00000 71 -10.0897 2.00000 72 -10.0017 2.00000 73 -9.9172 2.00000 74 -9.8944 2.00000 75 -9.8624 2.00000 76 -9.8035 2.00000 77 -9.5662 2.00000 78 -9.5559 2.00000 79 -9.5047 2.00000 80 -9.4453 2.00000 81 -9.4353 2.00000 82 -9.3409 2.00000 83 -9.2817 2.00000 84 -9.0131 2.00000 85 -8.9432 2.00000 86 -8.8590 2.00000 87 -8.7351 2.00000 88 -8.6983 2.00000 89 -8.3538 2.00000 90 -8.3327 2.00000 91 -8.1529 2.00000 92 -8.1388 2.00000 93 -8.0844 2.00000 94 -8.0610 2.00000 95 -7.9895 2.00000 96 -7.8604 2.00000 97 -7.8355 2.00000 98 -7.7642 2.00000 99 -7.7579 2.00000 100 -7.6849 2.00000 101 -7.4963 2.00000 102 -7.4902 2.00000 103 -7.4742 2.00000 104 -7.3948 2.00000 105 -7.3718 2.00000 106 -7.3615 2.00000 107 -7.2960 2.00000 108 -7.2794 2.00000 109 -7.2058 2.00000 110 -7.0703 2.00000 111 -7.0327 2.00000 112 -7.0291 2.00000 113 -6.9706 2.00000 114 -6.9209 2.00000 115 -6.8828 2.00000 116 -6.8634 2.00000 117 -6.8354 2.00000 118 -6.7978 2.00000 119 -6.6731 2.00000 120 -6.5943 2.00000 121 -6.4988 2.00000 122 -6.4639 2.00000 123 -6.4358 2.00000 124 -6.4112 2.00000 125 -6.0728 2.00000 126 -5.9753 2.00000 127 -5.4416 2.00000 128 -5.4244 2.00000 129 -5.3076 2.00000 130 -5.2945 2.00000 131 -5.2114 2.00000 132 -5.2031 2.00000 133 -5.1093 2.00000 134 -5.0684 2.00000 135 -5.0156 2.00000 136 -5.0084 2.00000 137 -4.8864 2.00000 138 -4.7201 2.00000 139 -4.6912 2.00000 140 -4.5959 2.00000 141 -4.5670 2.00000 142 -4.4676 2.00000 143 -4.3889 2.00000 144 -4.3351 2.00000 145 -4.1894 2.00000 146 -4.1402 2.00000 147 -4.1214 2.00000 148 -4.0543 2.00000 149 -4.0417 2.00000 150 -4.0090 2.00000 151 -3.9410 2.00000 152 -3.9340 2.00000 153 -3.6174 2.00000 154 -3.5795 2.00000 155 -2.6231 2.00000 156 -2.5352 2.00000 157 -2.5155 2.00000 158 -2.4225 2.00000 159 -2.3530 2.00000 160 -2.2015 1.74004 161 -2.1852 1.49492 162 -1.2786 0.00000 163 -0.9637 0.00000 164 -0.2532 0.00000 165 0.1882 0.00000 166 0.6150 0.00000 167 0.9582 0.00000 168 1.1215 0.00000 169 1.2582 0.00000 170 1.4544 0.00000 171 1.4722 0.00000 172 2.0177 0.00000 173 2.1223 0.00000 174 2.3561 0.00000 175 2.4069 0.00000 176 2.5740 0.00000 177 2.6643 0.00000 178 2.6652 0.00000 179 3.0188 0.00000 180 3.0382 0.00000 181 3.2125 0.00000 182 3.2383 0.00000 183 3.2457 0.00000 184 3.4851 0.00000 185 3.5048 0.00000 186 3.6474 0.00000 187 3.6788 0.00000 188 3.7001 0.00000 189 3.8959 0.00000 190 3.9141 0.00000 191 4.0205 0.00000 192 4.0355 0.00000 193 4.1324 0.00000 194 4.1501 0.00000 195 4.2765 0.00000 196 4.2974 0.00000 197 4.3307 0.00000 198 4.4160 0.00000 199 4.4598 0.00000 200 4.4879 0.00000 201 4.5856 0.00000 202 4.6589 0.00000 203 4.8581 0.00000 204 4.9697 0.00000 205 4.9721 0.00000 206 5.0108 0.00000 207 5.0133 0.00000 208 5.0912 0.00000 209 5.2163 0.00000 210 5.2466 0.00000 211 5.2960 0.00000 212 5.3625 0.00000 213 5.4606 0.00000 214 5.5513 0.00000 215 5.5576 0.00000 216 5.6067 0.00000 217 5.6214 0.00000 218 5.6869 0.00000 219 5.7104 0.00000 220 5.7229 0.00000 221 5.8176 0.00000 222 5.9097 0.00000 223 5.9875 0.00000 224 6.0981 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6719 2.00000 2 -27.6649 2.00000 3 -26.3366 2.00000 4 -26.3180 2.00000 5 -26.1724 2.00000 6 -26.1566 2.00000 7 -25.4803 2.00000 8 -25.4782 2.00000 9 -24.7475 2.00000 10 -24.7406 2.00000 11 -24.7368 2.00000 12 -24.6682 2.00000 13 -24.6329 2.00000 14 -24.6025 2.00000 15 -24.1440 2.00000 16 -24.1430 2.00000 17 -23.5835 2.00000 18 -23.5770 2.00000 19 -23.4418 2.00000 20 -23.4090 2.00000 21 -23.3536 2.00000 22 -23.3070 2.00000 23 -22.9334 2.00000 24 -22.9108 2.00000 25 -22.7296 2.00000 26 -22.7195 2.00000 27 -22.0870 2.00000 28 -22.0774 2.00000 29 -21.9057 2.00000 30 -21.9013 2.00000 31 -21.5140 2.00000 32 -21.4386 2.00000 33 -21.3827 2.00000 34 -21.3799 2.00000 35 -20.6081 2.00000 36 -20.6024 2.00000 37 -20.5557 2.00000 38 -20.5360 2.00000 39 -20.3845 2.00000 40 -20.3441 2.00000 41 -14.2210 2.00000 42 -14.1801 2.00000 43 -14.1265 2.00000 44 -14.0903 2.00000 45 -14.0600 2.00000 46 -14.0135 2.00000 47 -13.2475 2.00000 48 -13.2447 2.00000 49 -12.9269 2.00000 50 -12.8340 2.00000 51 -12.6703 2.00000 52 -12.5324 2.00000 53 -12.2280 2.00000 54 -11.9077 2.00000 55 -11.5211 2.00000 56 -11.3947 2.00000 57 -11.3405 2.00000 58 -11.3076 2.00000 59 -11.0173 2.00000 60 -11.0157 2.00000 61 -10.8537 2.00000 62 -10.8198 2.00000 63 -10.7851 2.00000 64 -10.7062 2.00000 65 -10.6006 2.00000 66 -10.5937 2.00000 67 -10.5033 2.00000 68 -10.4507 2.00000 69 -10.2606 2.00000 70 -10.2501 2.00000 71 -10.1031 2.00000 72 -10.0191 2.00000 73 -9.8422 2.00000 74 -9.8417 2.00000 75 -9.7675 2.00000 76 -9.7396 2.00000 77 -9.6679 2.00000 78 -9.6200 2.00000 79 -9.5567 2.00000 80 -9.5031 2.00000 81 -9.3764 2.00000 82 -9.2709 2.00000 83 -9.1946 2.00000 84 -9.0078 2.00000 85 -9.0028 2.00000 86 -8.9605 2.00000 87 -8.7331 2.00000 88 -8.7213 2.00000 89 -8.3694 2.00000 90 -8.3509 2.00000 91 -8.1206 2.00000 92 -8.1016 2.00000 93 -8.0921 2.00000 94 -8.0746 2.00000 95 -7.9906 2.00000 96 -7.8882 2.00000 97 -7.8428 2.00000 98 -7.8094 2.00000 99 -7.7406 2.00000 100 -7.7272 2.00000 101 -7.6183 2.00000 102 -7.5884 2.00000 103 -7.4305 2.00000 104 -7.3984 2.00000 105 -7.3971 2.00000 106 -7.3702 2.00000 107 -7.2596 2.00000 108 -7.2073 2.00000 109 -7.1390 2.00000 110 -7.1166 2.00000 111 -7.0832 2.00000 112 -7.0440 2.00000 113 -6.9510 2.00000 114 -6.9407 2.00000 115 -6.8893 2.00000 116 -6.8645 2.00000 117 -6.7913 2.00000 118 -6.7579 2.00000 119 -6.6187 2.00000 120 -6.5792 2.00000 121 -6.5205 2.00000 122 -6.4892 2.00000 123 -6.4464 2.00000 124 -6.4423 2.00000 125 -6.0498 2.00000 126 -5.9846 2.00000 127 -5.5489 2.00000 128 -5.5479 2.00000 129 -5.4001 2.00000 130 -5.3496 2.00000 131 -5.2185 2.00000 132 -5.1934 2.00000 133 -5.1193 2.00000 134 -5.0350 2.00000 135 -5.0044 2.00000 136 -4.9681 2.00000 137 -4.8242 2.00000 138 -4.7733 2.00000 139 -4.7073 2.00000 140 -4.6812 2.00000 141 -4.5483 2.00000 142 -4.4942 2.00000 143 -4.3724 2.00000 144 -4.3560 2.00000 145 -4.1535 2.00000 146 -4.1454 2.00000 147 -4.0953 2.00000 148 -4.0815 2.00000 149 -4.0039 2.00000 150 -3.9827 2.00000 151 -3.9491 2.00000 152 -3.9296 2.00000 153 -3.6089 2.00000 154 -3.5859 2.00000 155 -2.5994 2.00000 156 -2.5547 2.00000 157 -2.4002 2.00000 158 -2.3660 2.00000 159 -2.2044 1.77363 160 -2.1962 1.67245 161 -2.1402 0.54369 162 -1.2568 0.00000 163 -0.8960 0.00000 164 -0.3883 0.00000 165 -0.2253 0.00000 166 0.3364 0.00000 167 0.5560 0.00000 168 1.1554 0.00000 169 1.4999 0.00000 170 1.6998 0.00000 171 1.9417 0.00000 172 1.9897 0.00000 173 2.4122 0.00000 174 2.5198 0.00000 175 2.5312 0.00000 176 2.6894 0.00000 177 2.8025 0.00000 178 2.8470 0.00000 179 2.9960 0.00000 180 3.0128 0.00000 181 3.1697 0.00000 182 3.1843 0.00000 183 3.4653 0.00000 184 3.4923 0.00000 185 3.5799 0.00000 186 3.6243 0.00000 187 3.6954 0.00000 188 3.7730 0.00000 189 3.8366 0.00000 190 3.8700 0.00000 191 3.9619 0.00000 192 4.0037 0.00000 193 4.0681 0.00000 194 4.1269 0.00000 195 4.2123 0.00000 196 4.2515 0.00000 197 4.3641 0.00000 198 4.4427 0.00000 199 4.4537 0.00000 200 4.5389 0.00000 201 4.5772 0.00000 202 4.6008 0.00000 203 4.6634 0.00000 204 4.7504 0.00000 205 4.7793 0.00000 206 4.8077 0.00000 207 4.9893 0.00000 208 5.0922 0.00000 209 5.1720 0.00000 210 5.1885 0.00000 211 5.2885 0.00000 212 5.3015 0.00000 213 5.3594 0.00000 214 5.4475 0.00000 215 5.5674 0.00000 216 5.5844 0.00000 217 5.6240 0.00000 218 5.6398 0.00000 219 5.7209 0.00000 220 5.7680 0.00000 221 5.8273 0.00000 222 5.9148 0.00000 223 5.9479 0.00000 224 6.0570 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6708 2.00000 2 -27.6708 2.00000 3 -26.3293 2.00000 4 -26.3293 2.00000 5 -26.1632 2.00000 6 -26.1632 2.00000 7 -25.4780 2.00000 8 -25.4780 2.00000 9 -24.7444 2.00000 10 -24.7443 2.00000 11 -24.7382 2.00000 12 -24.7382 2.00000 13 -24.5688 2.00000 14 -24.5688 2.00000 15 -24.0967 2.00000 16 -24.0967 2.00000 17 -23.5889 2.00000 18 -23.5889 2.00000 19 -23.4826 2.00000 20 -23.4826 2.00000 21 -23.3382 2.00000 22 -23.3382 2.00000 23 -22.8946 2.00000 24 -22.8946 2.00000 25 -22.7483 2.00000 26 -22.7483 2.00000 27 -22.0839 2.00000 28 -22.0839 2.00000 29 -21.8970 2.00000 30 -21.8970 2.00000 31 -21.4912 2.00000 32 -21.4912 2.00000 33 -21.3706 2.00000 34 -21.3706 2.00000 35 -20.6136 2.00000 36 -20.6135 2.00000 37 -20.5275 2.00000 38 -20.5275 2.00000 39 -20.3745 2.00000 40 -20.3743 2.00000 41 -14.2002 2.00000 42 -14.2002 2.00000 43 -14.0777 2.00000 44 -14.0777 2.00000 45 -13.9501 2.00000 46 -13.9500 2.00000 47 -13.2366 2.00000 48 -13.2366 2.00000 49 -12.8369 2.00000 50 -12.8369 2.00000 51 -12.5415 2.00000 52 -12.5415 2.00000 53 -12.2827 2.00000 54 -12.2827 2.00000 55 -11.4773 2.00000 56 -11.4773 2.00000 57 -11.2169 2.00000 58 -11.2169 2.00000 59 -11.0867 2.00000 60 -11.0867 2.00000 61 -10.8768 2.00000 62 -10.8768 2.00000 63 -10.7700 2.00000 64 -10.7699 2.00000 65 -10.6838 2.00000 66 -10.6838 2.00000 67 -10.4271 2.00000 68 -10.4271 2.00000 69 -10.2911 2.00000 70 -10.2911 2.00000 71 -10.1360 2.00000 72 -10.1360 2.00000 73 -9.8957 2.00000 74 -9.8957 2.00000 75 -9.6457 2.00000 76 -9.6456 2.00000 77 -9.6187 2.00000 78 -9.6187 2.00000 79 -9.4984 2.00000 80 -9.4984 2.00000 81 -9.3809 2.00000 82 -9.3809 2.00000 83 -9.1651 2.00000 84 -9.1650 2.00000 85 -8.9805 2.00000 86 -8.9805 2.00000 87 -8.7160 2.00000 88 -8.7160 2.00000 89 -8.3331 2.00000 90 -8.3331 2.00000 91 -8.0716 2.00000 92 -8.0716 2.00000 93 -8.0139 2.00000 94 -8.0139 2.00000 95 -7.9133 2.00000 96 -7.9133 2.00000 97 -7.7616 2.00000 98 -7.7616 2.00000 99 -7.7120 2.00000 100 -7.7120 2.00000 101 -7.6276 2.00000 102 -7.6275 2.00000 103 -7.4432 2.00000 104 -7.4432 2.00000 105 -7.3453 2.00000 106 -7.3453 2.00000 107 -7.2662 2.00000 108 -7.2662 2.00000 109 -7.2135 2.00000 110 -7.2134 2.00000 111 -7.0557 2.00000 112 -7.0557 2.00000 113 -6.9545 2.00000 114 -6.9545 2.00000 115 -6.8673 2.00000 116 -6.8673 2.00000 117 -6.7667 2.00000 118 -6.7667 2.00000 119 -6.6486 2.00000 120 -6.6486 2.00000 121 -6.4729 2.00000 122 -6.4729 2.00000 123 -6.3896 2.00000 124 -6.3896 2.00000 125 -6.0351 2.00000 126 -6.0351 2.00000 127 -5.4353 2.00000 128 -5.4353 2.00000 129 -5.3035 2.00000 130 -5.3035 2.00000 131 -5.2043 2.00000 132 -5.2043 2.00000 133 -5.0881 2.00000 134 -5.0881 2.00000 135 -5.0530 2.00000 136 -5.0530 2.00000 137 -4.7347 2.00000 138 -4.7347 2.00000 139 -4.5994 2.00000 140 -4.5994 2.00000 141 -4.5470 2.00000 142 -4.5469 2.00000 143 -4.4228 2.00000 144 -4.4227 2.00000 145 -4.1597 2.00000 146 -4.1597 2.00000 147 -4.0900 2.00000 148 -4.0900 2.00000 149 -3.9988 2.00000 150 -3.9988 2.00000 151 -3.9542 2.00000 152 -3.9542 2.00000 153 -3.5977 2.00000 154 -3.5977 2.00000 155 -2.5752 2.00000 156 -2.5752 2.00000 157 -2.3882 2.00000 158 -2.3881 2.00000 159 -2.1960 1.66952 160 -2.1960 1.66897 161 -2.1243 0.29145 162 -2.1243 0.29144 163 -0.1983 0.00000 164 -0.1983 0.00000 165 0.4428 0.00000 166 0.4428 0.00000 167 0.8638 0.00000 168 0.8638 0.00000 169 1.1740 0.00000 170 1.1740 0.00000 171 1.5718 0.00000 172 1.5718 0.00000 173 2.3439 0.00000 174 2.3439 0.00000 175 2.4701 0.00000 176 2.4701 0.00000 177 2.9341 0.00000 178 2.9341 0.00000 179 3.1695 0.00000 180 3.1695 0.00000 181 3.2832 0.00000 182 3.2832 0.00000 183 3.3342 0.00000 184 3.3342 0.00000 185 3.5621 0.00000 186 3.5621 0.00000 187 3.7054 0.00000 188 3.7054 0.00000 189 3.8503 0.00000 190 3.8503 0.00000 191 3.9402 0.00000 192 3.9402 0.00000 193 4.0989 0.00000 194 4.0989 0.00000 195 4.2225 0.00000 196 4.2225 0.00000 197 4.4032 0.00000 198 4.4033 0.00000 199 4.5237 0.00000 200 4.5238 0.00000 201 4.6537 0.00000 202 4.6539 0.00000 203 4.8726 0.00000 204 4.8726 0.00000 205 4.9587 0.00000 206 4.9588 0.00000 207 5.1066 0.00000 208 5.1067 0.00000 209 5.2120 0.00000 210 5.2120 0.00000 211 5.3472 0.00000 212 5.3472 0.00000 213 5.4159 0.00000 214 5.4160 0.00000 215 5.4487 0.00000 216 5.4487 0.00000 217 5.5249 0.00000 218 5.5250 0.00000 219 5.7297 0.00000 220 5.7298 0.00000 221 5.8244 0.00000 222 5.8245 0.00000 223 5.8855 0.00000 224 5.8855 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6708 2.00000 2 -27.6659 2.00000 3 -26.3370 2.00000 4 -26.3168 2.00000 5 -26.1778 2.00000 6 -26.1521 2.00000 7 -25.4798 2.00000 8 -25.4792 2.00000 9 -24.7442 2.00000 10 -24.7439 2.00000 11 -24.7286 2.00000 12 -24.6919 2.00000 13 -24.6143 2.00000 14 -24.6022 2.00000 15 -24.1560 2.00000 16 -24.1336 2.00000 17 -23.5854 2.00000 18 -23.5739 2.00000 19 -23.4535 2.00000 20 -23.4121 2.00000 21 -23.3309 2.00000 22 -23.3167 2.00000 23 -22.9273 2.00000 24 -22.9157 2.00000 25 -22.7303 2.00000 26 -22.7202 2.00000 27 -22.0826 2.00000 28 -22.0821 2.00000 29 -21.9051 2.00000 30 -21.9038 2.00000 31 -21.4877 2.00000 32 -21.4596 2.00000 33 -21.3945 2.00000 34 -21.3709 2.00000 35 -20.6103 2.00000 36 -20.6010 2.00000 37 -20.5605 2.00000 38 -20.5311 2.00000 39 -20.3826 2.00000 40 -20.3454 2.00000 41 -14.2301 2.00000 42 -14.1827 2.00000 43 -14.1297 2.00000 44 -14.0845 2.00000 45 -14.0743 2.00000 46 -13.9876 2.00000 47 -13.2571 2.00000 48 -13.2355 2.00000 49 -12.8887 2.00000 50 -12.8600 2.00000 51 -12.6289 2.00000 52 -12.6186 2.00000 53 -12.2171 2.00000 54 -11.8766 2.00000 55 -11.4404 2.00000 56 -11.4265 2.00000 57 -11.2895 2.00000 58 -11.2347 2.00000 59 -11.2239 2.00000 60 -11.0709 2.00000 61 -10.8654 2.00000 62 -10.8296 2.00000 63 -10.8117 2.00000 64 -10.7310 2.00000 65 -10.6214 2.00000 66 -10.5061 2.00000 67 -10.4594 2.00000 68 -10.3499 2.00000 69 -10.3340 2.00000 70 -10.1889 2.00000 71 -10.1272 2.00000 72 -10.0507 2.00000 73 -9.8733 2.00000 74 -9.8395 2.00000 75 -9.7819 2.00000 76 -9.6792 2.00000 77 -9.6293 2.00000 78 -9.6074 2.00000 79 -9.5540 2.00000 80 -9.4381 2.00000 81 -9.3315 2.00000 82 -9.3021 2.00000 83 -9.2217 2.00000 84 -9.1450 2.00000 85 -9.0453 2.00000 86 -9.0186 2.00000 87 -8.7733 2.00000 88 -8.6620 2.00000 89 -8.3761 2.00000 90 -8.3239 2.00000 91 -8.1132 2.00000 92 -8.0357 2.00000 93 -8.0293 2.00000 94 -7.9992 2.00000 95 -7.9497 2.00000 96 -7.9455 2.00000 97 -7.8210 2.00000 98 -7.8117 2.00000 99 -7.7418 2.00000 100 -7.7147 2.00000 101 -7.5899 2.00000 102 -7.5835 2.00000 103 -7.4988 2.00000 104 -7.4822 2.00000 105 -7.3755 2.00000 106 -7.3619 2.00000 107 -7.2795 2.00000 108 -7.2432 2.00000 109 -7.1508 2.00000 110 -7.1480 2.00000 111 -7.0455 2.00000 112 -7.0329 2.00000 113 -6.9871 2.00000 114 -6.9383 2.00000 115 -6.9001 2.00000 116 -6.8753 2.00000 117 -6.7791 2.00000 118 -6.7348 2.00000 119 -6.6937 2.00000 120 -6.6108 2.00000 121 -6.5070 2.00000 122 -6.4912 2.00000 123 -6.4263 2.00000 124 -6.3178 2.00000 125 -6.0455 2.00000 126 -6.0450 2.00000 127 -5.5584 2.00000 128 -5.5406 2.00000 129 -5.3645 2.00000 130 -5.3532 2.00000 131 -5.2505 2.00000 132 -5.2023 2.00000 133 -5.1060 2.00000 134 -5.0147 2.00000 135 -5.0056 2.00000 136 -4.9690 2.00000 137 -4.8215 2.00000 138 -4.7976 2.00000 139 -4.6892 2.00000 140 -4.6007 2.00000 141 -4.5596 2.00000 142 -4.5232 2.00000 143 -4.4286 2.00000 144 -4.3440 2.00000 145 -4.1731 2.00000 146 -4.1326 2.00000 147 -4.1064 2.00000 148 -4.0443 2.00000 149 -4.0049 2.00000 150 -3.9852 2.00000 151 -3.9520 2.00000 152 -3.9422 2.00000 153 -3.6004 2.00000 154 -3.5895 2.00000 155 -2.6114 2.00000 156 -2.5551 2.00000 157 -2.3912 2.00000 158 -2.3638 2.00000 159 -2.2013 1.73793 160 -2.1978 1.69413 161 -1.7933 0.00000 162 -1.7766 0.00000 163 -0.8200 0.00000 164 -0.7268 0.00000 165 0.2775 0.00000 166 0.3378 0.00000 167 1.0590 0.00000 168 1.1010 0.00000 169 1.6223 0.00000 170 1.6806 0.00000 171 1.8385 0.00000 172 1.8714 0.00000 173 2.0621 0.00000 174 2.1728 0.00000 175 2.4609 0.00000 176 2.5571 0.00000 177 2.6793 0.00000 178 2.7749 0.00000 179 2.8977 0.00000 180 2.9650 0.00000 181 3.2985 0.00000 182 3.3289 0.00000 183 3.4384 0.00000 184 3.4744 0.00000 185 3.6034 0.00000 186 3.7197 0.00000 187 3.7763 0.00000 188 3.8052 0.00000 189 3.8256 0.00000 190 3.8445 0.00000 191 3.9414 0.00000 192 4.0201 0.00000 193 4.0940 0.00000 194 4.1427 0.00000 195 4.2904 0.00000 196 4.3941 0.00000 197 4.4016 0.00000 198 4.4477 0.00000 199 4.5636 0.00000 200 4.5901 0.00000 201 4.5978 0.00000 202 4.6654 0.00000 203 4.7628 0.00000 204 4.7687 0.00000 205 4.8626 0.00000 206 4.9737 0.00000 207 5.0497 0.00000 208 5.1102 0.00000 209 5.2317 0.00000 210 5.2475 0.00000 211 5.3105 0.00000 212 5.3430 0.00000 213 5.3727 0.00000 214 5.4151 0.00000 215 5.4696 0.00000 216 5.5950 0.00000 217 5.6159 0.00000 218 5.6553 0.00000 219 5.6865 0.00000 220 5.7189 0.00000 221 5.8337 0.00000 222 5.8565 0.00000 223 5.9277 0.00000 224 5.9589 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.001 0.000 0.001 0.003 0.000 9.672 30.910 0.002 0.005 0.001 0.004 0.012 0.001 0.000 0.002 6.935 0.001 -0.000 10.362 0.001 -0.001 0.001 0.005 0.001 6.935 0.001 0.001 10.363 0.001 0.000 0.001 -0.000 0.001 6.935 -0.001 0.001 10.361 0.001 0.004 10.362 0.001 -0.001 14.569 0.002 -0.002 0.003 0.012 0.001 10.363 0.001 0.002 14.570 0.002 0.000 0.001 -0.001 0.001 10.361 -0.002 0.002 14.567 -0.001 -0.001 0.001 0.000 0.001 0.001 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.000 0.001 -0.001 0.004 -0.001 -0.001 0.005 -0.001 0.001 0.002 0.000 -0.000 0.006 0.000 -0.000 0.006 -0.000 -0.001 -0.001 0.001 -0.000 -0.001 0.001 -0.000 total augmentation occupancy for first ion, spin component: 1 0.904 -0.044 -0.004 -0.028 0.004 0.000 0.003 -0.001 0.006 0.004 -0.007 -0.007 0.013 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 -0.001 -0.004 -0.000 0.100 0.001 0.003 -0.011 -0.000 -0.001 -0.006 0.003 0.000 -0.001 -0.004 -0.028 0.001 0.001 0.102 -0.004 -0.000 -0.011 0.001 -0.002 -0.000 0.004 0.010 -0.011 0.004 -0.001 0.003 -0.004 0.115 -0.001 0.001 -0.013 -0.004 -0.002 0.006 -0.019 0.004 0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.001 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.010 0.012 0.004 -0.000 0.003 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.012 0.002 0.005 0.013 -0.007 0.000 0.000 0.004 0.006 0.000 -0.000 -0.001 0.003 0.002 0.018 -0.011 0.010 -0.007 0.000 -0.001 0.010 -0.019 0.000 -0.001 0.002 0.010 0.005 -0.011 0.044 -0.002 0.013 -0.001 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.012 0.013 0.010 -0.002 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289708 Edisp (eV): -5.05036 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78420.59832 78174.15924-84741.34875 -146.15390 897.89024 348.91886 Hartree 83160.60997 83351.23385-77337.73990 -122.71285 462.40279 213.10595 E(xc) -1468.08210 -1471.16221 -1472.04328 -0.29930 2.48679 0.68335 Local ************************157753.92839 274.60529 -1257.42583 -528.39140 n-local -843.94581 -842.50536 -850.03433 1.35106 4.30846 0.19445 augment 203.40420 214.91949 217.54914 -0.50655 -6.74870 -2.13244 Kinetic 6013.23835 6173.57841 6219.28384 -6.63900 -101.13014 -29.65410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.35870 -6.92815 -5.95077 -0.04094 0.28454 -0.01986 ------------------------------------------------------------------------------------- Total 4.84604 0.26574 -3.61701 -0.39619 2.06815 2.70481 in kB 4.18311 0.22939 -3.12221 -0.34199 1.78524 2.33479 external pressure = 0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+01 -.411E+01 0.151E+03 0.127E+01 0.393E+01 -.151E+03 -.134E+00 0.110E+00 0.941E+00 -.111E-04 0.331E-03 0.314E-02 -.128E+01 -.411E+01 0.151E+03 0.127E+01 0.393E+01 -.151E+03 -.134E+00 0.110E+00 0.941E+00 0.110E-03 -.255E-03 0.303E-02 0.934E-01 -.430E+01 -.274E+03 -.367E+00 0.441E+01 0.272E+03 0.217E+00 -.164E+00 0.208E+01 -.115E-04 0.199E-04 0.165E-02 0.934E-01 -.430E+01 -.274E+03 -.367E+00 0.441E+01 0.272E+03 0.217E+00 -.164E+00 0.208E+01 -.997E-05 0.905E-05 0.165E-02 0.740E+01 -.179E+02 -.256E+03 -.877E+01 0.182E+02 0.252E+03 0.135E+01 -.275E+00 0.408E+01 0.208E-03 -.154E-03 0.800E-02 0.103E+02 0.972E+01 0.100E+04 -.112E+02 -.106E+02 -.101E+04 0.919E+00 0.950E+00 0.533E+01 0.705E-03 0.608E-03 0.289E-02 0.740E+01 -.179E+02 -.256E+03 -.877E+01 0.182E+02 0.252E+03 0.135E+01 -.275E+00 0.408E+01 0.177E-03 -.271E-03 0.784E-02 0.103E+02 0.972E+01 0.100E+04 -.112E+02 -.106E+02 -.101E+04 0.919E+00 0.950E+00 0.533E+01 0.356E-03 0.269E-05 0.510E-02 -.148E+03 0.121E+03 -.351E+03 0.177E+03 -.144E+03 0.357E+03 -.292E+02 0.232E+02 -.593E+01 -.347E-03 0.262E-03 0.775E-02 0.210E+03 -.174E+03 0.111E+04 -.242E+03 0.207E+03 -.112E+04 0.312E+02 -.325E+02 0.134E+02 -.476E-02 0.551E-02 0.108E-02 -.148E+03 0.121E+03 -.351E+03 0.177E+03 -.144E+03 0.357E+03 -.292E+02 0.232E+02 -.593E+01 -.361E-03 0.258E-03 0.790E-02 0.210E+03 -.174E+03 0.111E+04 -.242E+03 0.207E+03 -.112E+04 0.312E+02 -.325E+02 0.134E+02 -.371E-02 0.333E-02 0.967E-03 0.146E+02 -.133E+03 -.678E+03 -.170E+02 0.156E+03 0.706E+03 0.234E+01 -.226E+02 -.279E+02 0.159E-03 -.866E-03 0.548E-02 0.208E+01 0.218E+03 0.127E+04 -.169E+01 -.256E+03 -.131E+04 -.427E+00 0.379E+02 0.372E+02 0.726E-03 -.330E-02 -.525E-02 0.146E+02 -.133E+03 -.678E+03 -.170E+02 0.156E+03 0.706E+03 0.234E+01 -.226E+02 -.279E+02 0.145E-03 -.950E-03 0.546E-02 0.208E+01 0.218E+03 0.127E+04 -.169E+01 -.256E+03 -.131E+04 -.427E+00 0.379E+02 0.372E+02 0.518E-03 -.593E-02 -.584E-02 -.450E+02 -.117E+03 0.229E+03 0.537E+02 0.138E+03 -.272E+03 -.882E+01 -.207E+02 0.434E+02 0.509E-03 0.245E-03 0.100E-01 0.707E+02 0.116E+03 0.547E+03 -.775E+02 -.131E+03 -.517E+03 0.661E+01 0.150E+02 -.301E+02 -.266E-04 0.343E-03 0.957E-02 -.450E+02 -.117E+03 0.229E+03 0.537E+02 0.138E+03 -.272E+03 -.882E+01 -.207E+02 0.434E+02 0.431E-03 -.173E-03 0.981E-02 0.707E+02 0.116E+03 0.547E+03 -.775E+02 -.131E+03 -.517E+03 0.661E+01 0.150E+02 -.301E+02 -.775E-03 -.198E-02 0.124E-01 0.198E+03 0.120E+03 -.261E+03 -.235E+03 -.145E+03 0.261E+03 0.368E+02 0.251E+02 0.150E+00 0.669E-03 0.133E-03 0.824E-02 -.272E+03 -.976E+02 0.102E+04 0.311E+03 0.115E+03 -.102E+04 -.390E+02 -.180E+02 0.393E+01 0.318E-02 0.149E-02 0.275E-02 0.198E+03 0.120E+03 -.261E+03 -.235E+03 -.145E+03 0.261E+03 0.368E+02 0.251E+02 0.150E+00 0.631E-03 0.112E-03 0.800E-02 -.272E+03 -.976E+02 0.102E+04 0.311E+03 0.115E+03 -.102E+04 -.390E+02 -.180E+02 0.393E+01 0.481E-02 0.275E-02 0.356E-02 -.865E+01 -.209E+02 0.211E+03 -.132E+02 0.180E+02 -.241E+03 0.219E+02 0.293E+01 0.300E+02 0.101E-03 0.624E-03 0.966E-02 0.341E+02 0.495E+02 0.603E+03 -.291E+02 -.595E+02 -.573E+03 -.500E+01 0.995E+01 -.302E+02 0.599E-05 0.128E-02 0.846E-02 -.865E+01 -.209E+02 0.211E+03 -.132E+02 0.180E+02 -.241E+03 0.219E+02 0.293E+01 0.300E+02 -.803E-04 -.880E-04 0.986E-02 0.341E+02 0.495E+02 0.603E+03 -.291E+02 -.595E+02 -.573E+03 -.500E+01 0.995E+01 -.302E+02 0.152E-02 -.158E-02 0.771E-02 -.316E+02 0.335E+02 0.293E+02 0.696E+02 -.472E+02 -.327E+02 -.380E+02 0.136E+02 0.347E+01 -.225E-03 -.353E-03 0.948E-02 0.436E+02 -.625E+02 0.767E+03 -.710E+02 0.729E+02 -.756E+03 0.274E+02 -.105E+02 -.106E+02 -.112E-02 -.718E-03 0.669E-02 -.316E+02 0.335E+02 0.293E+02 0.696E+02 -.472E+02 -.327E+02 -.380E+02 0.136E+02 0.347E+01 -.370E-03 0.184E-03 0.945E-02 0.436E+02 -.625E+02 0.767E+03 -.710E+02 0.729E+02 -.756E+03 0.274E+02 -.105E+02 -.106E+02 -.143E-03 0.310E-02 0.691E-02 0.571E+02 -.642E+01 0.219E+03 -.886E+02 0.231E+02 -.204E+03 0.316E+02 -.167E+02 -.157E+02 -.576E-03 -.144E-03 0.107E-01 -.466E+02 -.796E+00 0.486E+03 0.306E+02 -.206E+02 -.462E+03 0.161E+02 0.213E+02 -.240E+02 -.337E-03 0.137E-03 0.821E-02 0.571E+02 -.642E+01 0.219E+03 -.886E+02 0.231E+02 -.204E+03 0.316E+02 -.167E+02 -.157E+02 -.450E-03 -.714E-03 0.908E-02 -.466E+02 -.795E+00 0.486E+03 0.306E+02 -.206E+02 -.462E+03 0.161E+02 0.213E+02 -.240E+02 0.471E-03 -.608E-03 0.995E-02 0.168E+02 0.187E+02 -.770E+03 -.266E+02 -.199E+02 0.798E+03 0.995E+01 0.125E+01 -.277E+02 -.247E-03 0.298E-03 0.538E-02 -.445E+02 0.625E+01 -.980E+03 0.311E+02 0.366E+01 0.944E+03 0.134E+02 -.993E+01 0.363E+02 0.875E-03 0.159E-03 0.590E-02 0.168E+02 0.187E+02 -.770E+03 -.266E+02 -.199E+02 0.798E+03 0.995E+01 0.125E+01 -.277E+02 -.258E-03 0.242E-03 0.540E-02 -.445E+02 0.625E+01 -.980E+03 0.311E+02 0.366E+01 0.944E+03 0.134E+02 -.993E+01 0.363E+02 0.880E-03 0.155E-03 0.589E-02 -.574E+01 -.273E+01 -.805E+03 0.190E+02 -.169E+02 0.825E+03 -.133E+02 0.195E+02 -.196E+02 0.425E-03 -.284E-03 0.490E-02 -.757E+01 0.823E+01 -.104E+04 0.442E+02 -.146E+01 0.105E+04 -.367E+02 -.674E+01 -.637E+01 -.178E-02 0.516E-03 0.571E-02 -.574E+01 -.273E+01 -.805E+03 0.190E+02 -.169E+02 0.825E+03 -.133E+02 0.195E+02 -.196E+02 0.420E-03 -.239E-03 0.488E-02 -.757E+01 0.823E+01 -.104E+04 0.442E+02 -.146E+01 0.105E+04 -.367E+02 -.674E+01 -.637E+01 -.178E-02 0.510E-03 0.573E-02 0.685E+01 -.434E+02 -.106E+04 -.791E+01 0.529E+02 0.102E+04 0.104E+01 -.953E+01 0.410E+02 0.767E-04 -.507E-03 0.548E-02 -.166E+02 0.511E+01 -.507E+03 0.185E+02 -.657E+01 0.536E+03 -.176E+01 0.154E+01 -.290E+02 -.789E-03 -.159E-03 0.615E-02 0.685E+01 -.434E+02 -.106E+04 -.791E+01 0.529E+02 0.102E+04 0.104E+01 -.953E+01 0.410E+02 0.735E-04 -.473E-03 0.546E-02 -.166E+02 0.511E+01 -.507E+03 0.185E+02 -.657E+01 0.536E+03 -.176E+01 0.154E+01 -.290E+02 -.797E-03 -.126E-03 0.625E-02 -.607E+00 -.385E+02 -.462E+02 -.689E+00 0.435E+02 0.528E+02 0.129E+01 -.499E+01 -.653E+01 0.235E-04 0.161E-04 0.144E-02 0.186E+01 0.262E+02 0.183E+03 0.145E+00 -.299E+02 -.189E+03 -.209E+01 0.365E+01 0.588E+01 -.518E-03 0.444E-03 0.132E-02 -.607E+00 -.385E+02 -.462E+02 -.689E+00 0.435E+02 0.528E+02 0.129E+01 -.499E+01 -.653E+01 0.116E-04 -.374E-04 0.149E-02 0.186E+01 0.262E+02 0.183E+03 0.145E+00 -.299E+02 -.189E+03 -.209E+01 0.365E+01 0.588E+01 -.190E-04 -.204E-03 0.992E-03 -.616E+02 0.194E+02 0.271E+02 0.688E+02 -.232E+02 -.265E+02 -.724E+01 0.378E+01 -.588E+00 -.598E-04 0.152E-03 0.160E-02 0.357E+02 -.200E+02 0.128E+03 -.405E+02 0.250E+02 -.129E+03 0.474E+01 -.507E+01 0.176E+01 0.470E-04 0.107E-03 0.124E-02 -.616E+02 0.194E+02 0.271E+02 0.688E+02 -.232E+02 -.265E+02 -.724E+01 0.378E+01 -.588E+00 -.105E-03 0.276E-04 0.163E-02 0.357E+02 -.200E+02 0.128E+03 -.405E+02 0.250E+02 -.129E+03 0.474E+01 -.507E+01 0.176E+01 0.242E-03 -.520E-03 0.147E-02 0.482E+02 0.356E+02 0.259E+02 -.549E+02 -.400E+02 -.270E+02 0.665E+01 0.451E+01 0.113E+01 -.575E-04 -.977E-04 0.157E-02 -.402E+02 -.253E+02 0.119E+03 0.469E+02 0.292E+02 -.119E+03 -.659E+01 -.373E+01 -.394E+00 -.548E-03 -.349E-03 0.135E-02 0.482E+02 0.356E+02 0.259E+02 -.549E+02 -.400E+02 -.270E+02 0.665E+01 0.451E+01 0.113E+01 -.772E-04 -.206E-06 0.158E-02 -.402E+02 -.253E+02 0.119E+03 0.469E+02 0.292E+02 -.119E+03 -.659E+01 -.373E+01 -.394E+00 -.189E-03 0.242E-03 0.116E-02 0.257E+02 -.506E+02 -.249E+02 -.280E+02 0.579E+02 0.278E+02 0.219E+01 -.728E+01 -.288E+01 -.160E-04 -.121E-04 0.159E-02 -.143E+02 0.268E+02 0.191E+03 0.152E+02 -.328E+02 -.196E+03 -.101E+01 0.590E+01 0.486E+01 -.119E-03 -.340E-04 0.853E-03 0.257E+02 -.506E+02 -.249E+02 -.280E+02 0.579E+02 0.278E+02 0.219E+01 -.728E+01 -.288E+01 -.329E-04 0.421E-04 0.153E-02 -.143E+02 0.268E+02 0.191E+03 0.152E+02 -.328E+02 -.196E+03 -.101E+01 0.590E+01 0.486E+01 0.152E-03 0.939E-03 0.972E-03 -.640E+02 0.777E+01 0.183E+02 0.722E+02 -.879E+01 -.163E+02 -.804E+01 0.954E+00 -.200E+01 0.936E-05 -.123E-04 0.180E-02 -.926E+00 -.732E+01 0.161E+03 -.185E+01 0.826E+01 -.166E+03 0.288E+01 -.810E+00 0.585E+01 0.752E-04 0.109E-04 0.109E-02 -.640E+02 0.777E+01 0.183E+02 0.722E+02 -.879E+01 -.163E+02 -.804E+01 0.954E+00 -.200E+01 -.588E-05 -.686E-04 0.157E-02 -.927E+00 -.732E+01 0.161E+03 -.185E+01 0.826E+01 -.166E+03 0.288E+01 -.810E+00 0.585E+01 0.434E-03 -.131E-03 0.164E-02 0.157E+02 0.321E+02 0.966E+02 -.165E+02 -.362E+02 -.101E+03 0.828E+00 0.416E+01 0.482E+01 -.109E-03 0.111E-03 0.209E-02 -.607E+02 -.520E+02 0.863E+02 0.670E+02 0.576E+02 -.861E+02 -.619E+01 -.557E+01 -.345E+00 0.179E-03 0.425E-04 0.140E-02 0.157E+02 0.321E+02 0.966E+02 -.165E+02 -.362E+02 -.101E+03 0.828E+00 0.416E+01 0.482E+01 -.459E-04 0.824E-04 0.162E-02 -.607E+02 -.520E+02 0.863E+02 0.670E+02 0.576E+02 -.861E+02 -.619E+01 -.557E+01 -.345E+00 0.289E-03 0.114E-03 0.160E-02 0.207E+02 -.188E+02 -.598E+02 -.225E+02 0.229E+02 0.553E+02 0.185E+01 -.404E+01 0.467E+01 -.555E-04 0.855E-04 0.983E-03 0.308E+02 0.528E+02 -.233E+03 -.348E+02 -.577E+02 0.238E+03 0.404E+01 0.489E+01 -.531E+01 0.539E-04 0.802E-04 0.740E-03 0.207E+02 -.188E+02 -.598E+02 -.225E+02 0.229E+02 0.553E+02 0.185E+01 -.404E+01 0.467E+01 -.560E-04 0.753E-04 0.991E-03 0.308E+02 0.528E+02 -.233E+03 -.348E+02 -.577E+02 0.238E+03 0.404E+01 0.489E+01 -.531E+01 0.544E-04 0.821E-04 0.739E-03 -.365E+02 0.203E+02 -.924E+02 0.416E+02 -.232E+02 0.899E+02 -.507E+01 0.304E+01 0.248E+01 -.353E-04 0.538E-04 0.942E-03 -.797E+02 -.186E+02 -.204E+03 0.874E+02 0.203E+02 0.207E+03 -.758E+01 -.169E+01 -.292E+01 -.110E-04 0.735E-04 0.778E-03 -.365E+02 0.203E+02 -.924E+02 0.416E+02 -.232E+02 0.899E+02 -.507E+01 0.304E+01 0.248E+01 -.376E-04 0.428E-04 0.943E-03 -.797E+02 -.186E+02 -.204E+03 0.874E+02 0.203E+02 0.207E+03 -.758E+01 -.169E+01 -.292E+01 -.115E-04 0.733E-04 0.777E-03 0.306E+02 0.845E+01 -.884E+02 -.354E+02 -.108E+02 0.849E+02 0.477E+01 0.240E+01 0.347E+01 -.604E-04 -.104E-03 0.865E-03 0.738E+02 -.316E+02 -.206E+03 -.809E+02 0.347E+02 0.210E+03 0.699E+01 -.313E+01 -.302E+01 -.181E-04 0.185E-04 0.799E-03 0.306E+02 0.845E+01 -.884E+02 -.354E+02 -.108E+02 0.849E+02 0.477E+01 0.240E+01 0.347E+01 -.603E-04 -.926E-04 0.863E-03 0.738E+02 -.316E+02 -.206E+03 -.809E+02 0.347E+02 0.210E+03 0.699E+01 -.313E+01 -.302E+01 -.181E-04 0.181E-04 0.801E-03 -.184E+01 -.695E+02 -.114E+03 0.194E+01 0.778E+02 0.113E+03 -.118E+00 -.831E+01 0.122E+01 0.892E-04 0.461E-04 0.762E-03 0.109E+02 0.458E+02 -.129E+03 -.127E+02 -.514E+02 0.125E+03 0.179E+01 0.560E+01 0.394E+01 -.115E-03 -.275E-04 0.773E-03 -.184E+01 -.695E+02 -.114E+03 0.194E+01 0.778E+02 0.113E+03 -.118E+00 -.831E+01 0.122E+01 0.885E-04 0.498E-04 0.754E-03 0.109E+02 0.458E+02 -.129E+03 -.127E+02 -.514E+02 0.125E+03 0.179E+01 0.560E+01 0.394E+01 -.116E-03 -.302E-04 0.777E-03 0.686E+02 0.665E+01 -.230E+03 -.751E+02 -.760E+01 0.235E+03 0.657E+01 0.948E+00 -.475E+01 0.216E-04 -.868E-04 0.630E-03 0.344E+02 0.597E+01 -.254E+02 -.408E+02 -.684E+01 0.214E+02 0.645E+01 0.931E+00 0.385E+01 -.851E-04 -.214E-04 0.114E-02 0.686E+02 0.665E+01 -.230E+03 -.751E+02 -.760E+01 0.235E+03 0.657E+01 0.948E+00 -.475E+01 0.195E-04 -.847E-04 0.631E-03 0.344E+02 0.597E+01 -.254E+02 -.408E+02 -.684E+01 0.214E+02 0.645E+01 0.931E+00 0.385E+01 -.880E-04 -.158E-04 0.116E-02 -.691E+02 -.761E+00 -.229E+03 0.758E+02 0.446E+00 0.233E+03 -.680E+01 0.302E+00 -.454E+01 0.104E-04 0.113E-04 0.628E-03 -.351E+02 0.234E+01 -.189E+02 0.412E+02 -.272E+01 0.142E+02 -.612E+01 0.355E+00 0.457E+01 0.384E-04 0.534E-05 0.114E-02 -.691E+02 -.761E+00 -.229E+03 0.758E+02 0.446E+00 0.233E+03 -.680E+01 0.302E+00 -.454E+01 0.862E-05 0.891E-05 0.627E-03 -.351E+02 0.234E+01 -.189E+02 0.412E+02 -.272E+01 0.142E+02 -.612E+01 0.355E+00 0.457E+01 0.398E-04 -.180E-05 0.111E-02 ----------------------------------------------------------------------------------------------- -.452E+02 -.434E+02 -.188E+02 -.448E-12 -.114E-12 0.305E-11 0.452E+02 0.433E+02 0.185E+02 -.157E-02 0.385E-02 0.343E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05857 -0.05909 15.15708 -0.129134 -0.071048 0.158985 3.54666 4.89120 15.15708 -0.129134 -0.071048 0.158985 6.78398 9.00456 21.05180 -0.068549 -0.056219 0.114206 3.17875 4.05426 21.05180 -0.068549 -0.056219 0.114206 3.21853 8.15382 18.42583 -0.025686 -0.021799 0.192545 4.01724 1.82682 12.44190 -0.057984 0.111242 -0.020096 6.82377 3.20352 18.42583 -0.025686 -0.021799 0.192545 0.41200 6.77712 12.44190 -0.057984 0.111242 -0.020096 0.75324 2.26759 18.75504 0.102544 -0.112922 -0.203933 6.60802 7.82384 12.21302 -0.097882 -0.039833 -0.033411 4.35847 7.21789 18.75504 0.102544 -0.112922 -0.203933 3.00279 2.87355 12.21302 -0.097882 -0.039833 -0.033411 3.14224 9.14053 19.58505 -0.082605 0.106826 0.039946 4.02517 0.77452 11.44432 -0.035740 0.018201 -0.050162 6.74747 4.19023 19.58505 -0.082605 0.106826 0.039946 0.41993 5.72482 11.44432 -0.035740 0.018201 -0.050162 3.49642 8.83122 17.16022 -0.101840 -0.145396 0.269354 3.73851 1.19627 13.83585 -0.220761 -0.220195 0.032110 7.10165 3.88093 17.16022 -0.101840 -0.145396 0.269354 0.13327 6.14657 13.83585 -0.220761 -0.220195 0.032110 1.96447 7.37137 18.44633 -0.008371 -0.007635 -0.211752 5.36603 2.48066 12.57645 0.121812 -0.058595 0.108362 5.56971 2.42108 18.44633 -0.008371 -0.007635 -0.211752 1.76080 7.43095 12.57645 0.121812 -0.058595 0.108362 1.47437 0.66322 16.39690 0.082864 0.063508 -0.040251 5.46761 9.11966 14.23041 0.028687 -0.067860 0.014188 5.07961 5.61352 16.39690 0.082864 0.063508 -0.040251 1.86237 4.16936 14.23041 0.028687 -0.067860 0.014188 2.45055 4.96113 17.01314 -0.013823 -0.030905 0.110182 4.93819 4.88317 13.71838 -0.009229 -0.099512 0.024472 6.05578 0.01084 17.01314 -0.013823 -0.030905 0.110182 1.33295 9.83346 13.71838 -0.009229 -0.099512 0.024472 0.21494 7.82516 15.81108 0.068607 0.005135 -0.072971 6.52829 1.93179 14.88158 0.015431 -0.036807 -0.198527 3.82018 2.87486 15.81108 0.068607 0.005135 -0.072971 2.92305 6.88209 14.88158 0.015431 -0.036807 -0.198527 1.02877 0.42829 20.50819 0.116921 -0.056040 -0.218481 1.04104 7.81513 22.06479 0.066322 0.002303 0.093355 4.63400 5.37858 20.50819 0.116921 -0.056040 -0.218481 4.64627 2.86483 22.06479 0.066322 0.002303 0.093355 1.55969 5.18971 20.73552 0.026230 -0.084917 0.114084 1.94662 2.51453 22.00378 -0.048054 0.032106 0.041212 5.16492 0.23942 20.73552 0.026230 -0.084917 0.114084 5.55186 7.46483 22.00378 -0.048054 0.032106 0.041212 3.16958 5.19371 23.02199 -0.015369 0.052997 -0.024100 3.20444 2.79742 19.51460 0.087597 0.076366 0.070049 6.77482 0.24341 23.02199 -0.015369 0.052997 -0.024100 6.80968 7.74772 19.51460 0.087597 0.076366 0.070049 1.34264 1.23600 17.17323 -0.030446 0.031455 0.019630 5.75810 8.62264 13.40537 -0.060046 0.028356 -0.031994 4.94787 6.18630 17.17323 -0.030446 0.031455 0.019630 2.15286 3.67235 13.40537 -0.060046 0.028356 -0.031994 2.34363 0.22142 16.49141 -0.077039 0.008454 0.012424 4.81227 9.83361 13.96574 -0.039584 -0.089903 0.018651 5.94887 5.17171 16.49141 -0.077039 0.008454 0.012424 1.20703 4.88331 13.96574 -0.039584 -0.089903 0.018651 1.63141 4.43512 16.88700 -0.061439 0.112997 -0.003063 5.80800 5.36022 13.76812 0.068550 0.172729 -0.013485 5.23665 9.38541 16.88700 -0.061439 0.112997 -0.003063 2.20277 0.40993 13.76812 0.068550 0.172729 -0.013485 2.16372 5.83325 17.35620 -0.079336 -0.054552 -0.042957 5.08131 4.12026 13.10127 -0.043368 -0.061403 -0.029710 5.76896 0.88295 17.35620 -0.079336 -0.054552 -0.042957 1.47607 9.07055 13.10127 -0.043368 -0.061403 -0.029710 1.15441 7.71005 16.03851 0.213307 -0.035154 -0.035734 6.08982 2.07192 13.96671 0.098215 0.110990 0.110747 4.75965 2.75976 16.03851 0.213307 -0.035154 -0.035734 2.48458 7.02222 13.96671 0.098215 0.110990 0.110747 0.11058 7.16251 15.03533 -0.029642 0.110742 0.049187 0.04125 2.58587 14.90878 0.142757 0.055674 -0.076550 3.71581 2.21222 15.03533 -0.029642 0.110742 0.049187 3.64648 7.53617 14.90878 0.142757 0.055674 -0.076550 0.74712 1.07242 19.76128 0.064842 0.054039 0.092734 0.58907 7.23978 22.71284 -0.040284 -0.062241 -0.074730 4.35236 6.02272 19.76128 0.064842 0.054039 0.092734 4.19430 2.28949 22.71284 -0.040284 -0.062241 -0.074730 1.83753 9.84337 20.10251 -0.026518 0.063340 0.042022 1.92386 8.00605 22.42931 0.113181 0.070885 -0.056661 5.44276 4.89308 20.10251 -0.026518 0.063340 0.042022 5.52909 3.05576 22.42931 0.113181 0.070885 -0.056661 0.79132 4.81439 20.17463 -0.061894 0.020649 -0.008657 1.11137 2.87356 22.35351 -0.041418 0.006894 0.041196 4.39656 -0.13590 20.17463 -0.061894 0.020649 -0.008657 4.71661 7.82386 22.35351 -0.041418 0.006894 0.041196 1.57127 6.15177 20.58771 0.003556 0.037863 -0.156089 1.66685 1.72146 21.44339 0.052985 0.046868 -0.018750 5.17651 1.20148 20.58771 0.003556 0.037863 -0.156089 5.27208 6.67175 21.44339 0.052985 0.046868 -0.018750 2.39873 5.07421 23.61254 0.084733 -0.007194 0.009393 2.36154 2.67612 19.00107 0.031934 0.058265 -0.046177 6.00396 0.12391 23.61254 0.084733 -0.007194 0.009393 5.96677 7.62642 19.00107 0.031934 0.058265 -0.046177 0.36149 0.19816 23.58769 -0.095383 -0.027745 0.002930 0.38892 7.70443 18.91309 0.010351 -0.011011 -0.113724 3.96672 5.14845 23.58769 -0.095383 -0.027745 0.002930 3.99415 2.75414 18.91309 0.010351 -0.011011 -0.113724 ----------------------------------------------------------------------------------- total drift: 0.001523 -0.001176 0.000285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1919061202 eV energy without entropy= -502.1456518599 energy(sigma->0) = -502.16877899 d Force = 0.4904119E-01[ 0.381E-01, 0.600E-01] d Energy = 0.4906489E-01-0.237E-04 d Force = 0.5446582E+01[ 0.571E+01, 0.518E+01] d Ewald = 0.5446493E+01 0.892E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049065 1 .order -0.049041 -0.059965 -0.038117 (g-gl).g = 0.149E+00 g.g = 0.177E+00 gl.gl = 0.206E+00 g(Force) = 0.177E+00 g(Stress)= 0.000E+00 ortho = 0.445E-02 gamma = 0.72332 trial = 0.33241 opt step = 0.91235 (harmonic = 0.91235) maximal distance =0.03681960 next E = -502.225132 (d E = -0.08229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3080373E-01 (-0.3593189E+01) number of electron 320.0000014 magnetization augmentation part 24.2848541 magnetization free energy = -0.497110749653E+03 energy without entropy= -0.497071444622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1621591E+00 (-0.7381481E-01) number of electron 320.0000014 magnetization augmentation part 24.0553477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2099 0.2099 free energy = -0.497272908735E+03 energy without entropy= -0.497217303615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6539491E-01 (-0.5505126E-01) number of electron 320.0000014 magnetization augmentation part 24.3364124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5688 1.0245 0.1130 free energy = -0.497207513820E+03 energy without entropy= -0.497186082452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1404984E-01 (-0.1368562E-02) number of electron 320.0000014 magnetization augmentation part 24.3233667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 0.1181 0.9992 1.7321 free energy = -0.497193463977E+03 energy without entropy= -0.497172050813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5192670E-02 (-0.5225010E-02) number of electron 320.0000014 magnetization augmentation part 24.2607856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8017 1.9505 1.0000 0.1187 0.1375 free energy = -0.497188271307E+03 energy without entropy= -0.497150012800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1733391E-01 (-0.3319850E-02) number of electron 320.0000014 magnetization augmentation part 24.2800323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 2.2434 0.8790 0.8790 0.1196 0.1255 free energy = -0.497170937393E+03 energy without entropy= -0.497131228106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9211573E-05 (-0.2101221E-03) number of electron 320.0000014 magnetization augmentation part 24.2508282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 2.3001 0.9196 0.7154 0.7154 0.1209 0.1232 free energy = -0.497170928182E+03 energy without entropy= -0.497121157554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3430702E-03 (-0.5598026E-04) number of electron 320.0000014 magnetization augmentation part 24.2755763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 2.2300 1.2402 1.2402 0.9923 0.9923 0.1209 0.1231 free energy = -0.497170585112E+03 energy without entropy= -0.497128521440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7716617E-03 (-0.9188015E-04) number of electron 320.0000014 magnetization augmentation part 24.2448994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 2.4667 1.5078 1.5078 0.9213 0.9213 0.6576 0.1210 0.1230 free energy = -0.497171356773E+03 energy without entropy= -0.497119708653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.8898200E-03 (-0.1587038E-03) number of electron 320.0000014 magnetization augmentation part 24.2710827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 2.5231 1.3892 1.3892 0.9902 0.9902 0.7443 0.7443 0.1230 0.1210 free energy = -0.497170466953E+03 energy without entropy= -0.497126471533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9055133E-05 (-0.4319313E-04) number of electron 320.0000014 magnetization augmentation part 24.2695693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 2.5281 1.4918 1.1729 1.1729 1.1813 0.7946 0.7946 0.5583 0.1230 0.1210 free energy = -0.497170457898E+03 energy without entropy= -0.497125984068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5318252E-06 (-0.1025257E-04) number of electron 320.0000014 magnetization augmentation part 24.2668466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 2.4629 1.8330 1.8330 1.1266 1.1266 0.8132 0.8132 0.6873 0.6873 0.1210 0.1230 free energy = -0.497170457366E+03 energy without entropy= -0.497125061217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4907350E-05 (-0.1357013E-04) number of electron 320.0000014 magnetization augmentation part 24.2692046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 2.4899 1.7782 1.7782 1.5446 0.9012 0.9012 0.9980 0.9980 0.1210 0.1230 0.6268 0.5017 free energy = -0.497170462274E+03 energy without entropy= -0.497125844642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9108171E-05 (-0.4637470E-05) number of electron 320.0000014 magnetization augmentation part 24.2692046 magnetization free energy = -0.497170453166E+03 energy without entropy= -0.497125530521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2415 2 -41.2415 3 -44.3758 4 -44.3758 5 -99.3001 6 -96.2355 7 -99.3001 8 -96.2359 9 -79.1879 10 -76.0379 11 -79.1879 12 -76.0377 13 -79.1454 14 -75.7749 15 -79.1454 16 -75.7750 17 -78.6600 18 -76.3026 19 -78.6600 20 -76.3030 21 -78.8544 22 -76.1868 23 -78.8544 24 -76.1869 25 -78.1585 26 -76.8895 27 -78.1585 28 -76.8895 29 -78.0616 30 -76.7161 31 -78.0616 32 -76.7161 33 -77.2607 34 -77.3971 35 -77.2607 36 -77.3971 37 -80.1642 38 -81.5950 39 -80.1642 40 -81.5950 41 -80.0229 42 -80.8261 43 -80.0229 44 -80.8261 45 -81.5746 46 -79.4662 47 -81.5746 48 -79.4662 49 -42.1053 50 -39.8376 51 -42.1053 52 -39.8374 53 -41.8125 54 -40.1244 55 -41.8125 56 -40.1245 57 -41.6800 58 -39.9746 59 -41.6800 60 -39.9746 61 -41.8950 62 -40.0284 63 -41.8950 64 -40.0286 65 -41.3743 66 -39.9506 67 -41.3743 68 -39.9507 69 -39.9845 70 -41.2657 71 -39.9845 72 -41.2657 73 -42.9056 74 -45.2756 75 -42.9056 76 -45.2756 77 -42.9448 78 -45.3743 79 -42.9448 80 -45.3743 81 -42.6347 82 -44.8496 83 -42.6347 84 -44.8496 85 -43.9075 86 -43.6617 87 -43.9075 88 -43.6617 89 -45.3058 90 -42.6962 91 -45.3058 92 -42.6962 93 -45.3132 94 -42.6479 95 -45.3132 96 -42.6479 E-fermi : -2.1510 XC(G=0): -4.3977 alpha+bet : -3.1374 Fermi energy: -2.1509734000 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6601 2.00000 2 -27.6457 2.00000 3 -26.3243 2.00000 4 -26.2877 2.00000 5 -26.1535 2.00000 6 -26.1226 2.00000 7 -25.4605 2.00000 8 -25.4558 2.00000 9 -24.7963 2.00000 10 -24.7125 2.00000 11 -24.6988 2.00000 12 -24.6984 2.00000 13 -24.5957 2.00000 14 -24.5700 2.00000 15 -24.0757 2.00000 16 -24.0646 2.00000 17 -23.5873 2.00000 18 -23.5848 2.00000 19 -23.5160 2.00000 20 -23.4789 2.00000 21 -23.3539 2.00000 22 -23.2886 2.00000 23 -22.8868 2.00000 24 -22.8422 2.00000 25 -22.7377 2.00000 26 -22.7230 2.00000 27 -22.0747 2.00000 28 -22.0558 2.00000 29 -21.8974 2.00000 30 -21.8882 2.00000 31 -21.5557 2.00000 32 -21.4419 2.00000 33 -21.3640 2.00000 34 -21.3235 2.00000 35 -20.6454 2.00000 36 -20.6115 2.00000 37 -20.5082 2.00000 38 -20.4932 2.00000 39 -20.3435 2.00000 40 -20.2636 2.00000 41 -14.2309 2.00000 42 -14.1704 2.00000 43 -14.0777 2.00000 44 -14.0625 2.00000 45 -14.0538 2.00000 46 -13.7927 2.00000 47 -13.2106 2.00000 48 -13.2087 2.00000 49 -12.9344 2.00000 50 -12.7716 2.00000 51 -12.6444 2.00000 52 -12.4733 2.00000 53 -12.3246 2.00000 54 -12.1238 2.00000 55 -11.6113 2.00000 56 -11.4135 2.00000 57 -11.2664 2.00000 58 -11.1749 2.00000 59 -11.0695 2.00000 60 -10.9757 2.00000 61 -10.8837 2.00000 62 -10.8470 2.00000 63 -10.8122 2.00000 64 -10.7216 2.00000 65 -10.6902 2.00000 66 -10.6162 2.00000 67 -10.5817 2.00000 68 -10.3975 2.00000 69 -10.2790 2.00000 70 -10.2032 2.00000 71 -10.0658 2.00000 72 -10.0104 2.00000 73 -9.9075 2.00000 74 -9.8835 2.00000 75 -9.8217 2.00000 76 -9.7751 2.00000 77 -9.5456 2.00000 78 -9.5332 2.00000 79 -9.4955 2.00000 80 -9.4367 2.00000 81 -9.4254 2.00000 82 -9.3476 2.00000 83 -9.2345 2.00000 84 -9.0178 2.00000 85 -8.9518 2.00000 86 -8.8343 2.00000 87 -8.7260 2.00000 88 -8.6886 2.00000 89 -8.3347 2.00000 90 -8.3199 2.00000 91 -8.1370 2.00000 92 -8.1183 2.00000 93 -8.0744 2.00000 94 -8.0512 2.00000 95 -7.9945 2.00000 96 -7.8679 2.00000 97 -7.8249 2.00000 98 -7.7538 2.00000 99 -7.7520 2.00000 100 -7.6836 2.00000 101 -7.4913 2.00000 102 -7.4868 2.00000 103 -7.4655 2.00000 104 -7.3848 2.00000 105 -7.3795 2.00000 106 -7.3670 2.00000 107 -7.2956 2.00000 108 -7.2754 2.00000 109 -7.1930 2.00000 110 -7.0641 2.00000 111 -7.0327 2.00000 112 -7.0281 2.00000 113 -6.9765 2.00000 114 -6.9260 2.00000 115 -6.8766 2.00000 116 -6.8645 2.00000 117 -6.8263 2.00000 118 -6.7939 2.00000 119 -6.6678 2.00000 120 -6.5826 2.00000 121 -6.4924 2.00000 122 -6.4626 2.00000 123 -6.4383 2.00000 124 -6.4130 2.00000 125 -6.0703 2.00000 126 -5.9832 2.00000 127 -5.4700 2.00000 128 -5.4507 2.00000 129 -5.3269 2.00000 130 -5.3082 2.00000 131 -5.2198 2.00000 132 -5.2059 2.00000 133 -5.1055 2.00000 134 -5.0496 2.00000 135 -5.0115 2.00000 136 -5.0003 2.00000 137 -4.8786 2.00000 138 -4.7160 2.00000 139 -4.6728 2.00000 140 -4.5689 2.00000 141 -4.5442 2.00000 142 -4.4512 2.00000 143 -4.3976 2.00000 144 -4.3206 2.00000 145 -4.1793 2.00000 146 -4.1298 2.00000 147 -4.1193 2.00000 148 -4.0610 2.00000 149 -4.0243 2.00000 150 -4.0013 2.00000 151 -3.9200 2.00000 152 -3.9153 2.00000 153 -3.5940 2.00000 154 -3.5513 2.00000 155 -2.6152 2.00000 156 -2.5293 2.00000 157 -2.5029 2.00000 158 -2.4053 2.00000 159 -2.3383 2.00000 160 -2.1914 1.74685 161 -2.1758 1.51771 162 -1.2726 0.00000 163 -0.9473 0.00000 164 -0.2544 0.00000 165 0.2031 0.00000 166 0.6112 0.00000 167 0.9444 0.00000 168 1.1347 0.00000 169 1.2571 0.00000 170 1.4649 0.00000 171 1.4782 0.00000 172 2.0128 0.00000 173 2.1385 0.00000 174 2.3589 0.00000 175 2.4047 0.00000 176 2.5625 0.00000 177 2.6393 0.00000 178 2.6745 0.00000 179 3.0139 0.00000 180 3.0397 0.00000 181 3.1966 0.00000 182 3.2052 0.00000 183 3.2296 0.00000 184 3.4642 0.00000 185 3.4722 0.00000 186 3.6501 0.00000 187 3.6745 0.00000 188 3.6837 0.00000 189 3.8963 0.00000 190 3.9165 0.00000 191 4.0165 0.00000 192 4.0350 0.00000 193 4.1044 0.00000 194 4.1416 0.00000 195 4.2435 0.00000 196 4.2925 0.00000 197 4.3255 0.00000 198 4.4092 0.00000 199 4.4553 0.00000 200 4.4916 0.00000 201 4.5624 0.00000 202 4.6625 0.00000 203 4.8202 0.00000 204 4.9590 0.00000 205 4.9651 0.00000 206 5.0160 0.00000 207 5.0314 0.00000 208 5.0961 0.00000 209 5.2210 0.00000 210 5.2408 0.00000 211 5.3054 0.00000 212 5.3586 0.00000 213 5.4585 0.00000 214 5.5575 0.00000 215 5.5671 0.00000 216 5.5741 0.00000 217 5.6168 0.00000 218 5.6606 0.00000 219 5.7144 0.00000 220 5.7187 0.00000 221 5.8078 0.00000 222 5.9111 0.00000 223 5.9792 0.00000 224 6.0970 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6540 2.00000 2 -27.6468 2.00000 3 -26.3149 2.00000 4 -26.2966 2.00000 5 -26.1454 2.00000 6 -26.1300 2.00000 7 -25.4608 2.00000 8 -25.4584 2.00000 9 -24.7535 2.00000 10 -24.7088 2.00000 11 -24.7020 2.00000 12 -24.6831 2.00000 13 -24.6401 2.00000 14 -24.6083 2.00000 15 -24.1262 2.00000 16 -24.1248 2.00000 17 -23.5735 2.00000 18 -23.5711 2.00000 19 -23.4528 2.00000 20 -23.4180 2.00000 21 -23.3371 2.00000 22 -23.2902 2.00000 23 -22.9043 2.00000 24 -22.8835 2.00000 25 -22.7114 2.00000 26 -22.7018 2.00000 27 -22.0680 2.00000 28 -22.0578 2.00000 29 -21.9041 2.00000 30 -21.8988 2.00000 31 -21.5191 2.00000 32 -21.4555 2.00000 33 -21.3585 2.00000 34 -21.3457 2.00000 35 -20.6292 2.00000 36 -20.6126 2.00000 37 -20.5180 2.00000 38 -20.5099 2.00000 39 -20.3145 2.00000 40 -20.2756 2.00000 41 -14.2306 2.00000 42 -14.1582 2.00000 43 -14.1162 2.00000 44 -14.0875 2.00000 45 -14.0495 2.00000 46 -14.0229 2.00000 47 -13.2158 2.00000 48 -13.2156 2.00000 49 -12.9254 2.00000 50 -12.8204 2.00000 51 -12.6674 2.00000 52 -12.5346 2.00000 53 -12.2168 2.00000 54 -11.9042 2.00000 55 -11.5171 2.00000 56 -11.3847 2.00000 57 -11.3310 2.00000 58 -11.3066 2.00000 59 -11.0098 2.00000 60 -10.9937 2.00000 61 -10.8384 2.00000 62 -10.7997 2.00000 63 -10.7755 2.00000 64 -10.6832 2.00000 65 -10.5895 2.00000 66 -10.5832 2.00000 67 -10.4988 2.00000 68 -10.4471 2.00000 69 -10.2554 2.00000 70 -10.2452 2.00000 71 -10.0834 2.00000 72 -9.9983 2.00000 73 -9.8247 2.00000 74 -9.8239 2.00000 75 -9.7491 2.00000 76 -9.7132 2.00000 77 -9.6587 2.00000 78 -9.5941 2.00000 79 -9.5349 2.00000 80 -9.4779 2.00000 81 -9.3820 2.00000 82 -9.2769 2.00000 83 -9.1717 2.00000 84 -9.0145 2.00000 85 -9.0012 2.00000 86 -8.9490 2.00000 87 -8.7223 2.00000 88 -8.7093 2.00000 89 -8.3570 2.00000 90 -8.3355 2.00000 91 -8.1091 2.00000 92 -8.0804 2.00000 93 -8.0804 2.00000 94 -8.0639 2.00000 95 -7.9948 2.00000 96 -7.8873 2.00000 97 -7.8388 2.00000 98 -7.7991 2.00000 99 -7.7353 2.00000 100 -7.7146 2.00000 101 -7.6098 2.00000 102 -7.5761 2.00000 103 -7.4363 2.00000 104 -7.4042 2.00000 105 -7.4018 2.00000 106 -7.3670 2.00000 107 -7.2640 2.00000 108 -7.2100 2.00000 109 -7.1232 2.00000 110 -7.1216 2.00000 111 -7.0836 2.00000 112 -7.0357 2.00000 113 -6.9513 2.00000 114 -6.9425 2.00000 115 -6.8883 2.00000 116 -6.8644 2.00000 117 -6.7818 2.00000 118 -6.7501 2.00000 119 -6.6138 2.00000 120 -6.5701 2.00000 121 -6.5149 2.00000 122 -6.4861 2.00000 123 -6.4427 2.00000 124 -6.4409 2.00000 125 -6.0479 2.00000 126 -5.9887 2.00000 127 -5.5757 2.00000 128 -5.5728 2.00000 129 -5.4115 2.00000 130 -5.3685 2.00000 131 -5.2234 2.00000 132 -5.2006 2.00000 133 -5.1237 2.00000 134 -5.0400 2.00000 135 -4.9953 2.00000 136 -4.9534 2.00000 137 -4.8167 2.00000 138 -4.7714 2.00000 139 -4.6919 2.00000 140 -4.6565 2.00000 141 -4.5226 2.00000 142 -4.4728 2.00000 143 -4.3576 2.00000 144 -4.3485 2.00000 145 -4.1419 2.00000 146 -4.1312 2.00000 147 -4.0977 2.00000 148 -4.0804 2.00000 149 -3.9979 2.00000 150 -3.9832 2.00000 151 -3.9243 2.00000 152 -3.9114 2.00000 153 -3.5838 2.00000 154 -3.5586 2.00000 155 -2.5923 2.00000 156 -2.5487 2.00000 157 -2.3833 2.00000 158 -2.3504 2.00000 159 -2.1943 1.77952 160 -2.1865 1.68442 161 -2.1270 0.49734 162 -1.2423 0.00000 163 -0.8925 0.00000 164 -0.3714 0.00000 165 -0.2239 0.00000 166 0.3523 0.00000 167 0.5610 0.00000 168 1.1549 0.00000 169 1.4864 0.00000 170 1.7020 0.00000 171 1.9323 0.00000 172 1.9936 0.00000 173 2.3978 0.00000 174 2.5117 0.00000 175 2.5294 0.00000 176 2.6966 0.00000 177 2.8004 0.00000 178 2.8330 0.00000 179 2.9699 0.00000 180 3.0186 0.00000 181 3.1713 0.00000 182 3.1786 0.00000 183 3.4498 0.00000 184 3.4671 0.00000 185 3.5676 0.00000 186 3.6180 0.00000 187 3.6895 0.00000 188 3.7582 0.00000 189 3.8333 0.00000 190 3.8498 0.00000 191 3.9516 0.00000 192 3.9869 0.00000 193 4.0530 0.00000 194 4.0998 0.00000 195 4.2002 0.00000 196 4.2319 0.00000 197 4.3467 0.00000 198 4.4337 0.00000 199 4.4459 0.00000 200 4.5426 0.00000 201 4.5734 0.00000 202 4.5986 0.00000 203 4.6541 0.00000 204 4.7474 0.00000 205 4.7867 0.00000 206 4.8138 0.00000 207 4.9852 0.00000 208 5.0915 0.00000 209 5.1684 0.00000 210 5.1866 0.00000 211 5.2934 0.00000 212 5.2981 0.00000 213 5.3645 0.00000 214 5.4568 0.00000 215 5.5600 0.00000 216 5.5699 0.00000 217 5.6208 0.00000 218 5.6305 0.00000 219 5.7141 0.00000 220 5.7605 0.00000 221 5.8285 0.00000 222 5.9022 0.00000 223 5.9416 0.00000 224 6.0506 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6529 2.00000 2 -27.6529 2.00000 3 -26.3077 2.00000 4 -26.3077 2.00000 5 -26.1365 2.00000 6 -26.1365 2.00000 7 -25.4583 2.00000 8 -25.4583 2.00000 9 -24.7510 2.00000 10 -24.7510 2.00000 11 -24.7058 2.00000 12 -24.7055 2.00000 13 -24.5792 2.00000 14 -24.5792 2.00000 15 -24.0705 2.00000 16 -24.0705 2.00000 17 -23.5806 2.00000 18 -23.5806 2.00000 19 -23.5128 2.00000 20 -23.5128 2.00000 21 -23.3085 2.00000 22 -23.3085 2.00000 23 -22.8663 2.00000 24 -22.8663 2.00000 25 -22.7309 2.00000 26 -22.7308 2.00000 27 -22.0661 2.00000 28 -22.0661 2.00000 29 -21.8927 2.00000 30 -21.8927 2.00000 31 -21.4985 2.00000 32 -21.4984 2.00000 33 -21.3459 2.00000 34 -21.3459 2.00000 35 -20.6255 2.00000 36 -20.6253 2.00000 37 -20.5022 2.00000 38 -20.5019 2.00000 39 -20.3027 2.00000 40 -20.3024 2.00000 41 -14.1809 2.00000 42 -14.1809 2.00000 43 -14.0640 2.00000 44 -14.0640 2.00000 45 -13.9754 2.00000 46 -13.9754 2.00000 47 -13.2056 2.00000 48 -13.2056 2.00000 49 -12.8321 2.00000 50 -12.8321 2.00000 51 -12.5092 2.00000 52 -12.5092 2.00000 53 -12.2980 2.00000 54 -12.2980 2.00000 55 -11.4677 2.00000 56 -11.4677 2.00000 57 -11.2049 2.00000 58 -11.2049 2.00000 59 -11.0797 2.00000 60 -11.0797 2.00000 61 -10.8787 2.00000 62 -10.8787 2.00000 63 -10.7474 2.00000 64 -10.7472 2.00000 65 -10.6680 2.00000 66 -10.6680 2.00000 67 -10.4234 2.00000 68 -10.4234 2.00000 69 -10.2764 2.00000 70 -10.2764 2.00000 71 -10.1319 2.00000 72 -10.1319 2.00000 73 -9.8627 2.00000 74 -9.8626 2.00000 75 -9.6257 2.00000 76 -9.6257 2.00000 77 -9.6168 2.00000 78 -9.6168 2.00000 79 -9.4848 2.00000 80 -9.4847 2.00000 81 -9.3749 2.00000 82 -9.3749 2.00000 83 -9.1281 2.00000 84 -9.1281 2.00000 85 -8.9876 2.00000 86 -8.9876 2.00000 87 -8.7061 2.00000 88 -8.7061 2.00000 89 -8.3160 2.00000 90 -8.3160 2.00000 91 -8.0600 2.00000 92 -8.0600 2.00000 93 -8.0021 2.00000 94 -8.0020 2.00000 95 -7.9038 2.00000 96 -7.9038 2.00000 97 -7.7600 2.00000 98 -7.7599 2.00000 99 -7.7193 2.00000 100 -7.7193 2.00000 101 -7.6210 2.00000 102 -7.6209 2.00000 103 -7.4392 2.00000 104 -7.4392 2.00000 105 -7.3364 2.00000 106 -7.3364 2.00000 107 -7.2726 2.00000 108 -7.2726 2.00000 109 -7.1946 2.00000 110 -7.1945 2.00000 111 -7.0545 2.00000 112 -7.0545 2.00000 113 -6.9659 2.00000 114 -6.9659 2.00000 115 -6.8651 2.00000 116 -6.8651 2.00000 117 -6.7596 2.00000 118 -6.7595 2.00000 119 -6.6398 2.00000 120 -6.6398 2.00000 121 -6.4678 2.00000 122 -6.4678 2.00000 123 -6.3942 2.00000 124 -6.3941 2.00000 125 -6.0388 2.00000 126 -6.0387 2.00000 127 -5.4636 2.00000 128 -5.4636 2.00000 129 -5.3195 2.00000 130 -5.3195 2.00000 131 -5.2086 2.00000 132 -5.2086 2.00000 133 -5.0720 2.00000 134 -5.0720 2.00000 135 -5.0504 2.00000 136 -5.0503 2.00000 137 -4.7253 2.00000 138 -4.7253 2.00000 139 -4.5913 2.00000 140 -4.5913 2.00000 141 -4.5259 2.00000 142 -4.5257 2.00000 143 -4.4108 2.00000 144 -4.4107 2.00000 145 -4.1502 2.00000 146 -4.1502 2.00000 147 -4.0879 2.00000 148 -4.0877 2.00000 149 -3.9945 2.00000 150 -3.9943 2.00000 151 -3.9310 2.00000 152 -3.9308 2.00000 153 -3.5721 2.00000 154 -3.5720 2.00000 155 -2.5686 2.00000 156 -2.5683 2.00000 157 -2.3725 2.00000 158 -2.3723 2.00000 159 -2.1861 1.67974 160 -2.1859 1.67647 161 -2.1123 0.27360 162 -2.1123 0.27360 163 -0.1978 0.00000 164 -0.1978 0.00000 165 0.4610 0.00000 166 0.4610 0.00000 167 0.8693 0.00000 168 0.8693 0.00000 169 1.1711 0.00000 170 1.1711 0.00000 171 1.5585 0.00000 172 1.5585 0.00000 173 2.3394 0.00000 174 2.3394 0.00000 175 2.4813 0.00000 176 2.4813 0.00000 177 2.9238 0.00000 178 2.9238 0.00000 179 3.1741 0.00000 180 3.1741 0.00000 181 3.2565 0.00000 182 3.2565 0.00000 183 3.3247 0.00000 184 3.3247 0.00000 185 3.5562 0.00000 186 3.5562 0.00000 187 3.6964 0.00000 188 3.6964 0.00000 189 3.8381 0.00000 190 3.8381 0.00000 191 3.9362 0.00000 192 3.9362 0.00000 193 4.0971 0.00000 194 4.0971 0.00000 195 4.1881 0.00000 196 4.1881 0.00000 197 4.4013 0.00000 198 4.4014 0.00000 199 4.5143 0.00000 200 4.5144 0.00000 201 4.6410 0.00000 202 4.6412 0.00000 203 4.8609 0.00000 204 4.8610 0.00000 205 4.9590 0.00000 206 4.9590 0.00000 207 5.1024 0.00000 208 5.1025 0.00000 209 5.1998 0.00000 210 5.1998 0.00000 211 5.3448 0.00000 212 5.3448 0.00000 213 5.4087 0.00000 214 5.4088 0.00000 215 5.4492 0.00000 216 5.4492 0.00000 217 5.5245 0.00000 218 5.5245 0.00000 219 5.7337 0.00000 220 5.7337 0.00000 221 5.8194 0.00000 222 5.8194 0.00000 223 5.8744 0.00000 224 5.8744 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6530 2.00000 2 -27.6478 2.00000 3 -26.3150 2.00000 4 -26.2958 2.00000 5 -26.1506 2.00000 6 -26.1256 2.00000 7 -25.4604 2.00000 8 -25.4593 2.00000 9 -24.7487 2.00000 10 -24.7057 2.00000 11 -24.7051 2.00000 12 -24.7000 2.00000 13 -24.6165 2.00000 14 -24.6165 2.00000 15 -24.1390 2.00000 16 -24.1144 2.00000 17 -23.5745 2.00000 18 -23.5681 2.00000 19 -23.4656 2.00000 20 -23.4190 2.00000 21 -23.3138 2.00000 22 -23.3020 2.00000 23 -22.8972 2.00000 24 -22.8895 2.00000 25 -22.7128 2.00000 26 -22.7019 2.00000 27 -22.0645 2.00000 28 -22.0614 2.00000 29 -21.9063 2.00000 30 -21.8992 2.00000 31 -21.5013 2.00000 32 -21.4618 2.00000 33 -21.3743 2.00000 34 -21.3387 2.00000 35 -20.6329 2.00000 36 -20.6102 2.00000 37 -20.5305 2.00000 38 -20.4921 2.00000 39 -20.3257 2.00000 40 -20.2683 2.00000 41 -14.2444 2.00000 42 -14.1601 2.00000 43 -14.1192 2.00000 44 -14.0781 2.00000 45 -14.0603 2.00000 46 -13.9999 2.00000 47 -13.2284 2.00000 48 -13.2031 2.00000 49 -12.8705 2.00000 50 -12.8704 2.00000 51 -12.6256 2.00000 52 -12.6145 2.00000 53 -12.2013 2.00000 54 -11.8808 2.00000 55 -11.4322 2.00000 56 -11.4176 2.00000 57 -11.2853 2.00000 58 -11.2275 2.00000 59 -11.2104 2.00000 60 -11.0603 2.00000 61 -10.8517 2.00000 62 -10.8132 2.00000 63 -10.7911 2.00000 64 -10.7065 2.00000 65 -10.6152 2.00000 66 -10.4983 2.00000 67 -10.4635 2.00000 68 -10.3370 2.00000 69 -10.3265 2.00000 70 -10.1754 2.00000 71 -10.1139 2.00000 72 -10.0358 2.00000 73 -9.8541 2.00000 74 -9.8121 2.00000 75 -9.7673 2.00000 76 -9.6524 2.00000 77 -9.6206 2.00000 78 -9.5822 2.00000 79 -9.5320 2.00000 80 -9.4128 2.00000 81 -9.3435 2.00000 82 -9.3034 2.00000 83 -9.2021 2.00000 84 -9.1160 2.00000 85 -9.0506 2.00000 86 -9.0284 2.00000 87 -8.7610 2.00000 88 -8.6549 2.00000 89 -8.3651 2.00000 90 -8.3049 2.00000 91 -8.0909 2.00000 92 -8.0392 2.00000 93 -8.0158 2.00000 94 -7.9959 2.00000 95 -7.9398 2.00000 96 -7.9395 2.00000 97 -7.8157 2.00000 98 -7.8046 2.00000 99 -7.7377 2.00000 100 -7.7074 2.00000 101 -7.5785 2.00000 102 -7.5755 2.00000 103 -7.4955 2.00000 104 -7.4806 2.00000 105 -7.3830 2.00000 106 -7.3757 2.00000 107 -7.2761 2.00000 108 -7.2195 2.00000 109 -7.1485 2.00000 110 -7.1485 2.00000 111 -7.0550 2.00000 112 -7.0342 2.00000 113 -6.9816 2.00000 114 -6.9501 2.00000 115 -6.8976 2.00000 116 -6.8718 2.00000 117 -6.7688 2.00000 118 -6.7240 2.00000 119 -6.6819 2.00000 120 -6.6153 2.00000 121 -6.4992 2.00000 122 -6.4882 2.00000 123 -6.4134 2.00000 124 -6.3211 2.00000 125 -6.0470 2.00000 126 -6.0463 2.00000 127 -5.5829 2.00000 128 -5.5672 2.00000 129 -5.3820 2.00000 130 -5.3701 2.00000 131 -5.2516 2.00000 132 -5.2075 2.00000 133 -5.1087 2.00000 134 -5.0183 2.00000 135 -4.9949 2.00000 136 -4.9569 2.00000 137 -4.8175 2.00000 138 -4.7895 2.00000 139 -4.6872 2.00000 140 -4.5696 2.00000 141 -4.5372 2.00000 142 -4.4999 2.00000 143 -4.4107 2.00000 144 -4.3392 2.00000 145 -4.1584 2.00000 146 -4.1175 2.00000 147 -4.1060 2.00000 148 -4.0497 2.00000 149 -4.0074 2.00000 150 -3.9784 2.00000 151 -3.9277 2.00000 152 -3.9210 2.00000 153 -3.5765 2.00000 154 -3.5611 2.00000 155 -2.6064 2.00000 156 -2.5454 2.00000 157 -2.3718 2.00000 158 -2.3519 2.00000 159 -2.1916 1.74944 160 -2.1880 1.70530 161 -1.7801 0.00000 162 -1.7642 0.00000 163 -0.8098 0.00000 164 -0.7187 0.00000 165 0.2812 0.00000 166 0.3481 0.00000 167 1.0745 0.00000 168 1.1022 0.00000 169 1.6192 0.00000 170 1.6776 0.00000 171 1.8247 0.00000 172 1.8544 0.00000 173 2.0685 0.00000 174 2.1734 0.00000 175 2.4611 0.00000 176 2.5620 0.00000 177 2.6686 0.00000 178 2.7610 0.00000 179 2.8947 0.00000 180 2.9553 0.00000 181 3.2850 0.00000 182 3.3066 0.00000 183 3.4305 0.00000 184 3.4777 0.00000 185 3.5930 0.00000 186 3.7091 0.00000 187 3.7737 0.00000 188 3.7837 0.00000 189 3.8100 0.00000 190 3.8287 0.00000 191 3.9189 0.00000 192 4.0043 0.00000 193 4.0878 0.00000 194 4.1099 0.00000 195 4.2765 0.00000 196 4.3850 0.00000 197 4.3962 0.00000 198 4.4420 0.00000 199 4.5507 0.00000 200 4.5840 0.00000 201 4.5960 0.00000 202 4.6737 0.00000 203 4.7571 0.00000 204 4.7676 0.00000 205 4.8596 0.00000 206 4.9715 0.00000 207 5.0469 0.00000 208 5.0930 0.00000 209 5.2268 0.00000 210 5.2460 0.00000 211 5.2995 0.00000 212 5.3432 0.00000 213 5.3702 0.00000 214 5.4017 0.00000 215 5.4875 0.00000 216 5.5781 0.00000 217 5.6150 0.00000 218 5.6501 0.00000 219 5.6753 0.00000 220 5.7137 0.00000 221 5.8322 0.00000 222 5.8468 0.00000 223 5.9234 0.00000 224 5.9571 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.001 -0.000 0.001 0.003 -0.000 9.672 30.908 0.001 0.005 -0.000 0.003 0.012 -0.001 0.000 0.001 6.936 0.001 -0.000 10.362 0.002 -0.001 0.001 0.005 0.001 6.936 0.001 0.002 10.363 0.001 -0.000 -0.000 -0.000 0.001 6.935 -0.001 0.001 10.361 0.001 0.003 10.362 0.002 -0.001 14.569 0.002 -0.002 0.003 0.012 0.002 10.363 0.001 0.002 14.571 0.002 -0.000 -0.001 -0.001 0.001 10.361 -0.002 0.002 14.567 -0.000 -0.001 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.001 -0.001 0.004 -0.000 -0.001 0.005 -0.000 0.001 0.002 0.000 -0.001 0.006 0.000 -0.001 0.006 -0.000 -0.001 -0.001 0.001 -0.001 -0.001 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.905 -0.044 -0.002 -0.029 0.005 -0.000 0.003 -0.001 0.005 0.002 -0.009 -0.008 0.011 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.102 -0.000 0.003 -0.011 -0.000 -0.000 -0.006 0.003 0.000 -0.001 -0.005 -0.029 0.001 -0.000 0.101 -0.005 -0.000 -0.011 0.001 -0.002 -0.000 0.004 0.010 -0.011 0.005 -0.001 0.003 -0.005 0.114 -0.000 0.001 -0.013 -0.004 -0.001 0.006 -0.019 0.004 -0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.009 0.013 0.002 -0.000 0.003 -0.000 -0.001 -0.000 -0.000 0.000 0.006 0.013 0.003 0.005 0.013 -0.009 0.000 0.000 0.004 0.006 0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.010 -0.008 0.001 -0.001 0.010 -0.019 0.000 -0.001 0.002 0.009 0.005 -0.011 0.043 -0.002 0.011 -0.001 -0.005 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.010 -0.002 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289658 Edisp (eV): -5.05473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78436.18304 78174.63794-84768.18751 -146.64330 873.92403 344.65167 Hartree 83166.02364 83348.55971-77349.07308 -118.04638 457.36507 211.59866 E(xc) -1467.77367 -1470.94094 -1471.82929 -0.27480 2.39107 0.68362 Local ************************157788.11197 269.25090 -1234.51288 -524.66531 n-local -843.23695 -841.79126 -849.68899 1.09717 4.23295 0.24647 augment 203.08150 214.78443 217.59487 -0.52596 -6.39196 -1.97928 Kinetic 6008.63444 6172.22763 6220.79040 -6.55162 -95.76154 -27.97743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.31932 -6.91720 -5.94813 -0.03647 0.27065 -0.01137 ------------------------------------------------------------------------------------- Total 3.62575 0.17674 -5.49110 -1.73045 1.51739 2.54703 in kB 3.12975 0.15256 -4.73993 -1.49373 1.30982 2.19860 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.272E+00 -.369E+01 0.151E+03 0.356E+00 0.355E+01 -.151E+03 -.208E+00 0.649E-01 0.949E+00 -.348E-03 0.126E-02 -.509E-02 -.272E+00 -.369E+01 0.151E+03 0.356E+00 0.355E+01 -.151E+03 -.208E+00 0.649E-01 0.949E+00 0.312E-03 -.164E-02 -.559E-02 0.518E+00 -.481E+01 -.273E+03 -.767E+00 0.488E+01 0.271E+03 0.167E+00 -.135E+00 0.209E+01 -.531E-04 0.498E-04 -.510E-02 0.518E+00 -.481E+01 -.273E+03 -.767E+00 0.488E+01 0.271E+03 0.167E+00 -.135E+00 0.209E+01 -.469E-04 -.114E-04 -.514E-02 0.771E+01 -.192E+02 -.260E+03 -.919E+01 0.195E+02 0.256E+03 0.122E+01 -.114E+00 0.446E+01 0.205E-03 0.948E-04 -.175E-01 0.860E+01 0.904E+01 0.100E+04 -.969E+01 -.999E+01 -.101E+04 0.132E+01 0.930E+00 0.562E+01 0.223E-02 0.294E-02 -.196E-01 0.771E+01 -.192E+02 -.260E+03 -.919E+01 0.195E+02 0.256E+03 0.122E+01 -.114E+00 0.446E+01 0.455E-04 -.444E-03 -.183E-01 0.861E+01 0.905E+01 0.100E+04 -.969E+01 -.999E+01 -.101E+04 0.132E+01 0.930E+00 0.562E+01 -.461E-03 -.103E-02 -.290E-02 -.148E+03 0.120E+03 -.348E+03 0.178E+03 -.143E+03 0.353E+03 -.296E+02 0.232E+02 -.536E+01 0.344E-03 -.116E-03 -.184E-01 0.210E+03 -.176E+03 0.111E+04 -.241E+03 0.209E+03 -.112E+04 0.312E+02 -.328E+02 0.136E+02 -.214E-02 0.451E-02 -.354E-02 -.148E+03 0.120E+03 -.348E+03 0.178E+03 -.143E+03 0.353E+03 -.296E+02 0.232E+02 -.536E+01 0.330E-03 -.175E-03 -.177E-01 0.210E+03 -.176E+03 0.111E+04 -.241E+03 0.209E+03 -.112E+04 0.312E+02 -.328E+02 0.136E+02 0.120E-01 -.148E-01 -.386E-02 0.150E+02 -.129E+03 -.679E+03 -.177E+02 0.151E+03 0.706E+03 0.269E+01 -.222E+02 -.275E+02 -.214E-04 0.643E-03 -.183E-01 0.209E+01 0.218E+03 0.127E+04 -.172E+01 -.256E+03 -.131E+04 -.393E+00 0.381E+02 0.371E+02 0.486E-03 0.173E-01 0.106E-01 0.150E+02 -.129E+03 -.679E+03 -.177E+02 0.151E+03 0.706E+03 0.269E+01 -.222E+02 -.275E+02 -.810E-04 0.183E-03 -.185E-01 0.209E+01 0.218E+03 0.127E+04 -.172E+01 -.256E+03 -.131E+04 -.393E+00 0.381E+02 0.371E+02 -.152E-03 -.529E-02 0.675E-03 -.432E+02 -.119E+03 0.226E+03 0.515E+02 0.140E+03 -.269E+03 -.832E+01 -.209E+02 0.434E+02 0.339E-03 0.113E-02 -.162E-01 0.695E+02 0.115E+03 0.549E+03 -.760E+02 -.130E+03 -.519E+03 0.622E+01 0.151E+02 -.297E+02 0.412E-02 0.100E-01 -.299E-01 -.432E+02 -.119E+03 0.226E+03 0.515E+02 0.140E+03 -.269E+03 -.832E+01 -.209E+02 0.434E+02 -.541E-04 -.827E-03 -.172E-01 0.695E+02 0.115E+03 0.549E+03 -.760E+02 -.130E+03 -.519E+03 0.622E+01 0.151E+02 -.297E+02 -.956E-03 -.372E-02 -.831E-02 0.197E+03 0.120E+03 -.260E+03 -.233E+03 -.145E+03 0.259E+03 0.368E+02 0.250E+02 0.596E+00 -.139E-04 -.326E-03 -.173E-01 -.270E+03 -.959E+02 0.102E+04 0.309E+03 0.113E+03 -.102E+04 -.386E+02 -.177E+02 0.391E+01 -.139E-01 -.859E-02 -.984E-02 0.197E+03 0.120E+03 -.260E+03 -.233E+03 -.145E+03 0.259E+03 0.368E+02 0.250E+02 0.596E+00 -.181E-03 -.357E-03 -.185E-01 -.270E+03 -.959E+02 0.102E+04 0.309E+03 0.113E+03 -.102E+04 -.386E+02 -.177E+02 0.391E+01 0.183E-02 0.205E-02 -.455E-02 -.942E+01 -.206E+02 0.211E+03 -.123E+02 0.177E+02 -.241E+03 0.218E+02 0.295E+01 0.302E+02 0.444E-03 0.186E-02 -.169E-01 0.328E+02 0.516E+02 0.602E+03 -.278E+02 -.631E+02 -.572E+03 -.458E+01 0.110E+02 -.304E+02 -.295E-02 0.710E-02 -.144E-01 -.942E+01 -.206E+02 0.211E+03 -.123E+02 0.177E+02 -.241E+03 0.218E+02 0.295E+01 0.302E+02 -.265E-03 -.163E-02 -.160E-01 0.328E+02 0.516E+02 0.602E+03 -.278E+02 -.631E+02 -.572E+03 -.458E+01 0.110E+02 -.304E+02 0.375E-02 -.724E-02 -.165E-01 -.315E+02 0.345E+02 0.280E+02 0.693E+02 -.488E+02 -.308E+02 -.380E+02 0.140E+02 0.284E+01 0.175E-03 -.137E-02 -.164E-01 0.436E+02 -.614E+02 0.766E+03 -.706E+02 0.717E+02 -.755E+03 0.271E+02 -.103E+02 -.110E+02 -.219E-02 -.126E-01 -.133E-01 -.315E+02 0.345E+02 0.280E+02 0.693E+02 -.488E+02 -.308E+02 -.380E+02 0.140E+02 0.284E+01 -.477E-03 0.127E-02 -.166E-01 0.436E+02 -.614E+02 0.766E+03 -.706E+02 0.717E+02 -.755E+03 0.271E+02 -.103E+02 -.110E+02 0.275E-02 0.766E-02 -.125E-01 0.566E+02 -.685E+01 0.219E+03 -.877E+02 0.239E+02 -.203E+03 0.309E+02 -.171E+02 -.166E+02 -.635E-04 0.676E-03 -.134E-01 -.450E+02 -.908E+00 0.486E+03 0.293E+02 -.199E+02 -.462E+03 0.156E+02 0.209E+02 -.243E+02 -.365E-02 0.145E-02 -.209E-01 0.566E+02 -.685E+01 0.219E+03 -.877E+02 0.239E+02 -.203E+03 0.309E+02 -.171E+02 -.166E+02 0.903E-03 -.113E-02 -.212E-01 -.451E+02 -.905E+00 0.486E+03 0.293E+02 -.199E+02 -.462E+03 0.156E+02 0.209E+02 -.243E+02 0.133E-02 -.142E-02 -.118E-01 0.182E+02 0.179E+02 -.769E+03 -.281E+02 -.187E+02 0.797E+03 0.978E+01 0.930E+00 -.277E+02 -.952E-04 0.441E-03 -.179E-01 -.456E+02 0.587E+01 -.981E+03 0.324E+02 0.482E+01 0.945E+03 0.134E+02 -.106E+02 0.361E+02 -.238E-02 0.763E-03 -.134E-01 0.182E+02 0.179E+02 -.769E+03 -.281E+02 -.187E+02 0.797E+03 0.978E+01 0.930E+00 -.277E+02 -.106E-03 0.168E-03 -.178E-01 -.456E+02 0.587E+01 -.981E+03 0.324E+02 0.482E+01 0.945E+03 0.134E+02 -.106E+02 0.361E+02 -.238E-02 0.727E-03 -.135E-01 -.535E+01 -.361E+01 -.810E+03 0.178E+02 -.155E+02 0.831E+03 -.124E+02 0.191E+02 -.212E+02 0.327E-03 -.532E-03 -.178E-01 -.762E+01 0.828E+01 -.104E+04 0.442E+02 -.145E+01 0.105E+04 -.367E+02 -.678E+01 -.646E+01 0.154E-02 -.765E-03 -.125E-01 -.535E+01 -.361E+01 -.810E+03 0.178E+02 -.155E+02 0.831E+03 -.124E+02 0.191E+02 -.212E+02 0.310E-03 -.288E-03 -.179E-01 -.762E+01 0.828E+01 -.104E+04 0.442E+02 -.145E+01 0.105E+04 -.367E+02 -.678E+01 -.646E+01 0.153E-02 -.758E-03 -.124E-01 0.754E+01 -.449E+02 -.106E+04 -.900E+01 0.554E+02 0.102E+04 0.133E+01 -.104E+02 0.408E+02 0.870E-03 -.601E-03 -.601E-02 -.162E+02 0.455E+01 -.506E+03 0.180E+02 -.585E+01 0.535E+03 -.189E+01 0.132E+01 -.290E+02 -.151E-04 0.839E-04 -.187E-01 0.754E+01 -.449E+02 -.106E+04 -.900E+01 0.554E+02 0.102E+04 0.133E+01 -.104E+02 0.408E+02 0.866E-03 -.537E-03 -.601E-02 -.162E+02 0.455E+01 -.506E+03 0.180E+02 -.585E+01 0.535E+03 -.189E+01 0.132E+01 -.290E+02 -.733E-04 0.228E-03 -.182E-01 -.393E+00 -.380E+02 -.460E+02 -.912E+00 0.429E+02 0.525E+02 0.133E+01 -.494E+01 -.650E+01 0.278E-04 0.167E-03 -.287E-02 0.126E+01 0.248E+02 0.183E+03 0.659E+00 -.281E+02 -.189E+03 -.209E+01 0.343E+01 0.571E+01 -.597E-03 0.127E-02 -.182E-02 -.393E+00 -.380E+02 -.460E+02 -.912E+00 0.429E+02 0.525E+02 0.133E+01 -.494E+01 -.650E+01 -.212E-04 -.985E-04 -.266E-02 0.126E+01 0.248E+02 0.183E+03 0.659E+00 -.281E+02 -.189E+03 -.209E+01 0.343E+01 0.571E+01 0.202E-02 -.217E-02 -.342E-02 -.617E+02 0.192E+02 0.270E+02 0.687E+02 -.229E+02 -.263E+02 -.720E+01 0.374E+01 -.593E+00 0.123E-03 0.319E-03 -.280E-02 0.356E+02 -.218E+02 0.128E+03 -.407E+02 0.272E+02 -.130E+03 0.484E+01 -.534E+01 0.187E+01 -.438E-03 0.193E-02 -.336E-02 -.617E+02 0.192E+02 0.270E+02 0.687E+02 -.229E+02 -.263E+02 -.720E+01 0.374E+01 -.593E+00 -.562E-04 -.290E-03 -.269E-02 0.356E+02 -.218E+02 0.128E+03 -.407E+02 0.272E+02 -.130E+03 0.484E+01 -.534E+01 0.187E+01 0.293E-03 -.110E-02 -.193E-02 0.476E+02 0.352E+02 0.259E+02 -.540E+02 -.394E+02 -.270E+02 0.652E+01 0.442E+01 0.113E+01 0.506E-04 -.220E-03 -.279E-02 -.393E+02 -.252E+02 0.119E+03 0.458E+02 0.291E+02 -.119E+03 -.646E+01 -.370E+01 -.374E+00 -.637E-03 -.139E-02 -.177E-02 0.476E+02 0.352E+02 0.259E+02 -.540E+02 -.394E+02 -.270E+02 0.652E+01 0.442E+01 0.113E+01 -.351E-04 0.246E-03 -.274E-02 -.393E+02 -.253E+02 0.119E+03 0.458E+02 0.291E+02 -.119E+03 -.646E+01 -.370E+01 -.374E+00 0.106E-02 0.156E-02 -.295E-02 0.261E+02 -.513E+02 -.233E+02 -.285E+02 0.587E+02 0.261E+02 0.223E+01 -.739E+01 -.278E+01 0.318E-04 -.166E-03 -.269E-02 -.143E+02 0.270E+02 0.192E+03 0.153E+02 -.330E+02 -.197E+03 -.104E+01 0.590E+01 0.493E+01 -.904E-03 -.377E-02 -.213E-02 0.261E+02 -.513E+02 -.233E+02 -.285E+02 0.587E+02 0.261E+02 0.223E+01 -.739E+01 -.278E+01 -.460E-04 0.124E-03 -.293E-02 -.143E+02 0.269E+02 0.192E+03 0.153E+02 -.330E+02 -.197E+03 -.104E+01 0.590E+01 0.493E+01 0.537E-03 0.142E-02 -.155E-02 -.653E+02 0.799E+01 0.214E+02 0.740E+02 -.909E+01 -.196E+02 -.824E+01 0.101E+01 -.177E+01 0.360E-04 0.546E-04 -.227E-02 0.410E+00 -.727E+01 0.158E+03 -.312E+01 0.817E+01 -.164E+03 0.293E+01 -.811E+00 0.554E+01 -.186E-02 0.543E-03 -.479E-02 -.653E+02 0.799E+01 0.214E+02 0.740E+02 -.909E+01 -.196E+02 -.824E+01 0.101E+01 -.177E+01 -.572E-04 -.156E-03 -.343E-02 0.408E+00 -.727E+01 0.158E+03 -.312E+01 0.817E+01 -.164E+03 0.293E+01 -.811E+00 0.554E+01 0.253E-03 -.145E-03 -.154E-02 0.177E+02 0.328E+02 0.963E+02 -.187E+02 -.369E+02 -.101E+03 0.102E+01 0.422E+01 0.479E+01 -.880E-04 -.120E-03 -.202E-02 -.611E+02 -.511E+02 0.897E+02 0.675E+02 0.566E+02 -.897E+02 -.627E+01 -.548E+01 -.574E-01 -.357E-03 -.156E-03 -.310E-02 0.177E+02 0.328E+02 0.963E+02 -.187E+02 -.369E+02 -.101E+03 0.102E+01 0.422E+01 0.479E+01 0.296E-03 0.707E-04 -.422E-02 -.611E+02 -.511E+02 0.897E+02 0.675E+02 0.566E+02 -.897E+02 -.627E+01 -.548E+01 -.574E-01 0.955E-04 0.919E-04 -.207E-02 0.210E+02 -.185E+02 -.604E+02 -.227E+02 0.224E+02 0.560E+02 0.185E+01 -.398E+01 0.459E+01 0.115E-05 0.297E-04 -.306E-02 0.307E+02 0.534E+02 -.233E+03 -.348E+02 -.585E+02 0.238E+03 0.407E+01 0.499E+01 -.532E+01 -.504E-03 -.312E-03 -.548E-03 0.210E+02 -.185E+02 -.604E+02 -.227E+02 0.224E+02 0.560E+02 0.185E+01 -.398E+01 0.459E+01 0.883E-06 -.268E-04 -.301E-02 0.307E+02 0.534E+02 -.233E+03 -.348E+02 -.585E+02 0.238E+03 0.407E+01 0.499E+01 -.532E+01 -.504E-03 -.311E-03 -.560E-03 -.365E+02 0.210E+02 -.915E+02 0.417E+02 -.242E+02 0.889E+02 -.514E+01 0.316E+01 0.254E+01 -.206E-04 0.118E-03 -.303E-02 -.797E+02 -.174E+02 -.203E+03 0.873E+02 0.190E+02 0.206E+03 -.755E+01 -.155E+01 -.287E+01 0.407E-03 0.236E-03 -.117E-02 -.365E+02 0.210E+02 -.915E+02 0.417E+02 -.242E+02 0.889E+02 -.514E+01 0.316E+01 0.254E+01 -.268E-04 0.573E-04 -.303E-02 -.797E+02 -.174E+02 -.203E+03 0.873E+02 0.190E+02 0.206E+03 -.755E+01 -.155E+01 -.287E+01 0.406E-03 0.231E-03 -.118E-02 0.302E+02 0.863E+01 -.894E+02 -.350E+02 -.110E+02 0.859E+02 0.473E+01 0.241E+01 0.343E+01 -.119E-04 -.364E-04 -.306E-02 0.738E+02 -.312E+02 -.206E+03 -.808E+02 0.342E+02 0.209E+03 0.697E+01 -.307E+01 -.297E+01 -.969E-04 0.545E-04 -.126E-02 0.302E+02 0.863E+01 -.894E+02 -.350E+02 -.110E+02 0.859E+02 0.473E+01 0.241E+01 0.343E+01 -.130E-04 0.213E-04 -.306E-02 0.738E+02 -.312E+02 -.206E+03 -.808E+02 0.342E+02 0.209E+03 0.697E+01 -.307E+01 -.297E+01 -.973E-04 0.577E-04 -.125E-02 -.305E+01 -.689E+02 -.110E+03 0.328E+01 0.772E+02 0.109E+03 -.252E+00 -.821E+01 0.158E+01 0.273E-04 -.393E-04 -.301E-02 0.106E+02 0.455E+02 -.129E+03 -.123E+02 -.510E+02 0.125E+03 0.177E+01 0.556E+01 0.392E+01 0.485E-04 -.154E-03 -.252E-02 -.305E+01 -.689E+02 -.110E+03 0.328E+01 0.772E+02 0.109E+03 -.252E+00 -.821E+01 0.158E+01 0.240E-04 -.764E-05 -.305E-02 0.106E+02 0.455E+02 -.129E+03 -.123E+02 -.510E+02 0.125E+03 0.177E+01 0.556E+01 0.392E+01 0.465E-04 -.165E-03 -.250E-02 0.682E+02 0.780E+01 -.230E+03 -.745E+02 -.883E+01 0.234E+03 0.648E+01 0.106E+01 -.468E+01 -.447E-03 -.218E-03 0.802E-03 0.337E+02 0.587E+01 -.258E+02 -.398E+02 -.671E+01 0.221E+02 0.630E+01 0.922E+00 0.374E+01 0.152E-04 -.175E-04 -.306E-02 0.682E+02 0.780E+01 -.230E+03 -.745E+02 -.883E+01 0.234E+03 0.648E+01 0.106E+01 -.468E+01 -.448E-03 -.212E-03 0.802E-03 0.337E+02 0.587E+01 -.258E+02 -.398E+02 -.671E+01 0.221E+02 0.630E+01 0.922E+00 0.374E+01 -.174E-05 0.615E-05 -.294E-02 -.693E+02 -.166E+00 -.228E+03 0.760E+02 -.225E+00 0.233E+03 -.682E+01 0.375E+00 -.449E+01 0.581E-03 0.818E-05 0.717E-03 -.346E+02 0.282E+01 -.178E+02 0.406E+02 -.324E+01 0.131E+02 -.604E+01 0.412E+00 0.461E+01 -.563E-04 0.222E-04 -.292E-02 -.693E+02 -.166E+00 -.228E+03 0.760E+02 -.225E+00 0.233E+03 -.682E+01 0.375E+00 -.449E+01 0.581E-03 0.269E-05 0.718E-03 -.346E+02 0.282E+01 -.178E+02 0.406E+02 -.324E+01 0.131E+02 -.604E+01 0.412E+00 0.461E+01 -.499E-04 -.911E-05 -.307E-02 ----------------------------------------------------------------------------------------------- -.453E+02 -.412E+02 -.159E+02 0.142E-13 0.258E-12 0.400E-11 0.453E+02 0.412E+02 0.166E+02 0.354E-02 -.617E-02 -.741E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.06566 -0.06116 15.15761 -0.109724 -0.073742 0.174417 3.53958 4.88913 15.15761 -0.109724 -0.073742 0.174417 6.78701 9.01336 21.04790 -0.093966 -0.073480 0.149472 3.18177 4.06306 21.04790 -0.093966 -0.073480 0.149472 3.22192 8.14909 18.43333 -0.267685 0.218251 0.218768 4.01280 1.82764 12.44072 0.216396 -0.010714 0.211267 6.82716 3.19880 18.43333 -0.267685 0.218251 0.218768 0.40756 6.77794 12.44072 0.216396 -0.010714 0.211267 0.76225 2.26817 18.75033 0.095048 -0.131287 -0.119705 6.61166 7.82638 12.21245 -0.233348 0.102610 -0.015866 4.36749 7.21847 18.75033 0.095048 -0.131287 -0.119705 3.00643 2.87608 12.21245 -0.233348 0.102610 -0.015866 3.13799 9.13725 19.60353 -0.029683 -0.171121 -0.195567 4.02033 0.77530 11.44513 -0.018434 0.001341 -0.105023 6.74322 4.18695 19.60353 -0.029683 -0.171121 -0.195567 0.41510 5.72560 11.44513 -0.018434 0.001341 -0.105023 3.48942 8.83460 17.16988 -0.054612 -0.136978 0.313619 3.73441 1.18978 13.83772 -0.249920 -0.085789 -0.069585 7.09466 3.88430 17.16988 -0.054612 -0.136978 0.313619 0.12918 6.14008 13.83772 -0.249920 -0.085789 -0.069585 1.96757 7.36239 18.44726 0.127787 0.034853 -0.125707 5.36971 2.47768 12.58323 -0.056924 -0.136099 0.105955 5.57280 2.41210 18.44726 0.127787 0.034853 -0.125707 1.76448 7.42798 12.58323 -0.056924 -0.136099 0.105955 1.47318 0.66700 16.39317 0.146798 0.075685 0.023782 5.45014 9.11192 14.23864 0.425150 -0.478829 -0.177706 5.07841 5.61729 16.39317 0.146798 0.075685 0.023782 1.84491 4.16162 14.23864 0.425150 -0.478829 -0.177706 2.44903 4.95891 17.02205 -0.158679 -0.254151 0.007650 4.93788 4.88110 13.72929 0.098095 -0.009186 0.020407 6.05426 0.00861 17.02205 -0.158679 -0.254151 0.007650 1.33265 9.83140 13.72929 0.098095 -0.009186 0.020407 0.22622 7.83031 15.80811 -0.207018 0.002437 -0.110492 6.54165 1.92747 14.88083 -0.156125 0.021244 -0.372204 3.83145 2.88001 15.80811 -0.207018 0.002437 -0.110492 2.93641 6.87776 14.88083 -0.156125 0.021244 -0.372204 1.03187 0.43569 20.50980 -0.100680 0.085684 -0.210439 1.03932 7.82937 22.06546 0.250168 0.086045 0.105176 4.63711 5.38598 20.50980 -0.100680 0.085684 -0.210439 4.64455 2.87907 22.06546 0.250168 0.086045 0.105176 1.54831 5.18908 20.75157 0.076400 -0.014060 0.094237 1.95636 2.51189 21.99993 -0.163636 0.056164 0.066632 5.15355 0.23878 20.75157 0.076400 -0.014060 0.094237 5.56160 7.46219 21.99993 -0.163636 0.056164 0.066632 3.16818 5.20006 23.02374 -0.124230 0.040109 0.047771 3.21164 2.80445 19.51649 -0.097037 0.026043 -0.133271 6.77341 0.24976 23.02374 -0.124230 0.040109 0.047771 6.81687 7.75475 19.51649 -0.097037 0.026043 -0.133271 1.33712 1.23781 17.17194 -0.007997 -0.016609 -0.036835 5.75436 8.62402 13.40178 -0.143284 0.145358 0.228401 4.94236 6.18811 17.17194 -0.007997 -0.016609 -0.036835 2.14913 3.67372 13.40178 -0.143284 0.145358 0.228401 2.34516 0.22674 16.48921 -0.168945 0.040076 0.012602 4.81246 9.82768 13.97190 -0.300847 0.158960 -0.071200 5.95040 5.17704 16.48921 -0.168945 0.040076 0.012602 1.20722 4.87739 13.97190 -0.300847 0.158960 -0.071200 1.62553 4.43076 16.89268 0.117977 0.238049 0.027941 5.80888 5.36458 13.77724 -0.027511 0.108234 -0.019857 5.23077 9.38105 16.89268 0.117977 0.238049 0.027941 2.20364 0.41429 13.77724 -0.027511 0.108234 -0.019857 2.16050 5.83416 17.34882 -0.114208 0.038072 0.002740 5.08326 4.12417 13.10767 -0.039616 -0.104263 -0.055745 5.76573 0.88386 17.34882 -0.114208 0.038072 0.002740 1.47803 9.07447 13.10767 -0.039616 -0.104263 -0.055745 1.16749 7.71141 16.00353 0.467505 -0.057664 0.015357 6.07409 2.07331 13.97194 0.209186 0.061983 0.231719 4.77272 2.76111 16.00353 0.467505 -0.057664 0.015357 2.46886 7.02361 13.97194 0.209186 0.061983 0.231719 0.09313 7.16287 15.04196 0.007017 0.108195 0.019343 0.06465 2.57093 14.87526 0.159051 0.068392 -0.051617 3.69837 2.21258 15.04196 0.007017 0.108195 0.019343 3.66989 7.52122 14.87526 0.159051 0.068392 -0.051617 0.74579 1.08268 19.76236 0.138783 -0.014518 0.138037 0.58891 7.24961 22.70677 -0.098576 -0.136228 -0.016001 4.35103 6.03297 19.76236 0.138783 -0.014518 0.138037 4.19415 2.29931 22.70677 -0.098576 -0.136228 -0.016001 1.83072 9.84500 20.10485 0.118378 0.004956 -0.028706 1.92814 8.00691 22.42835 0.005941 0.051454 -0.119771 5.43596 4.89470 20.10485 0.118378 0.004956 -0.028706 5.53338 3.05661 22.42835 0.005941 0.051454 -0.119771 0.78052 4.80815 20.19237 -0.079355 -0.007685 -0.017820 1.11625 2.86787 22.34662 0.043547 -0.017466 0.016587 4.38575 -0.14214 20.19237 -0.079355 -0.007685 -0.017820 4.72149 7.81816 22.34662 0.043547 -0.017466 0.016587 1.57636 6.14450 20.56144 0.002173 0.009969 -0.140752 1.67643 1.71871 21.43752 0.075953 0.064989 -0.000191 5.18159 1.19421 20.56144 0.002173 0.009969 -0.140752 5.28166 6.66900 21.43752 0.075953 0.064989 -0.000191 2.39626 5.06448 23.61482 0.219886 0.016086 -0.073141 2.36244 2.68052 19.00227 0.220913 0.088779 0.082968 6.00150 0.11419 23.61482 0.219886 0.016086 -0.073141 5.96767 7.63082 19.00227 0.220913 0.088779 0.082968 0.36330 0.19519 23.58425 -0.117980 -0.031286 0.013263 0.39061 7.70384 18.90680 -0.002131 0.007137 -0.060909 3.96854 5.14549 23.58425 -0.117980 -0.031286 0.013263 3.99585 2.75354 18.90680 -0.002131 0.007137 -0.060909 ----------------------------------------------------------------------------------- total drift: 0.002335 0.000137 0.001432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2251808947 eV energy without entropy= -502.1802582498 energy(sigma->0) = -502.20271957 d Force = 0.3324749E-01[-0.410E-05, 0.665E-01] d Energy = 0.3327477E-01-0.273E-04 d Force = 0.1077481E+02[ 0.116E+02, 0.997E+01] d Ewald = 0.1077529E+02-0.481E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2493545E-01 (-0.7586720E+00) number of electron 320.0000003 magnetization augmentation part 24.2646575 magnetization free energy = -0.497195397727E+03 energy without entropy= -0.497151175944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1325303E-01 (-0.1451093E-01) number of electron 320.0000003 magnetization augmentation part 24.2525024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 0.8529 free energy = -0.497208650756E+03 energy without entropy= -0.497160016995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1604776E-01 (-0.6700561E-03) number of electron 320.0000003 magnetization augmentation part 24.3204116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5681 0.9697 0.1664 free energy = -0.497224698520E+03 energy without entropy= -0.497203123703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1689304E-01 (-0.6081604E-03) number of electron 320.0000003 magnetization augmentation part 24.2750038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 1.0468 0.7406 0.1864 free energy = -0.497207805475E+03 energy without entropy= -0.497167126720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.9779367E-02 (-0.3366673E-02) number of electron 320.0000003 magnetization augmentation part 24.2270082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 2.1258 0.9379 0.1696 0.0763 free energy = -0.497217584842E+03 energy without entropy= -0.497169997695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8350552E-02 (-0.2009488E-02) number of electron 320.0000003 magnetization augmentation part 24.2292141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 2.3539 0.8660 0.7537 0.1865 0.0759 free energy = -0.497209234290E+03 energy without entropy= -0.497155001141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7221843E-03 (-0.1505242E-03) number of electron 320.0000003 magnetization augmentation part 24.2963983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 2.3521 0.9689 0.9689 0.4225 0.1933 0.0758 free energy = -0.497209956474E+03 energy without entropy= -0.497178128936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2464552E-02 (-0.3027301E-04) number of electron 320.0000003 magnetization augmentation part 24.2651554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 2.4693 1.1891 1.1891 0.7028 0.3817 0.1940 0.0758 free energy = -0.497207491922E+03 energy without entropy= -0.497163408977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3074860E-04 (-0.8982814E-05) number of electron 320.0000003 magnetization augmentation part 24.2609759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 2.5959 1.2777 1.2777 0.6949 0.6949 0.4219 0.1938 0.0758 free energy = -0.497207522671E+03 energy without entropy= -0.497161957095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3123751E-06 (-0.6812415E-06) number of electron 320.0000003 magnetization augmentation part 24.2609759 magnetization free energy = -0.497207522983E+03 energy without entropy= -0.497161945970E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2477 2 -41.2477 3 -44.3834 4 -44.3834 5 -99.3080 6 -96.2309 7 -99.3080 8 -96.2304 9 -79.1844 10 -76.0276 11 -79.1844 12 -76.0278 13 -79.1762 14 -75.7598 15 -79.1761 16 -75.7594 17 -78.6564 18 -76.3020 19 -78.6564 20 -76.3019 21 -78.8705 22 -76.1834 23 -78.8704 24 -76.1832 25 -78.1561 26 -76.9022 27 -78.1561 28 -76.9022 29 -78.0785 30 -76.7011 31 -78.0785 32 -76.7011 33 -77.2758 34 -77.4023 35 -77.2758 36 -77.4023 37 -80.1770 38 -81.5867 39 -80.1770 40 -81.5867 41 -80.0303 42 -80.8275 43 -80.0303 44 -80.8275 45 -81.5730 46 -79.4720 47 -81.5730 48 -79.4720 49 -42.0999 50 -39.8641 51 -42.0999 52 -39.8639 53 -41.8270 54 -40.1029 55 -41.8270 56 -40.1028 57 -41.7118 58 -39.9439 59 -41.7118 60 -39.9440 61 -41.8965 62 -40.0182 63 -41.8965 64 -40.0183 65 -41.3388 66 -39.9637 67 -41.3387 68 -39.9638 69 -40.0173 70 -41.2342 71 -40.0172 72 -41.2343 73 -42.9236 74 -45.2615 75 -42.9236 76 -45.2615 77 -42.9738 78 -45.3858 79 -42.9738 80 -45.3858 81 -42.6323 82 -44.8628 83 -42.6323 84 -44.8628 85 -43.8928 86 -43.6611 87 -43.8928 88 -43.6611 89 -45.3182 90 -42.7017 91 -45.3182 92 -42.7017 93 -45.3111 94 -42.6479 95 -45.3111 96 -42.6479 E-fermi : -2.1412 XC(G=0): -4.4053 alpha+bet : -3.1374 Fermi energy: -2.1411867624 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6688 2.00000 2 -27.6543 2.00000 3 -26.3214 2.00000 4 -26.2837 2.00000 5 -26.1553 2.00000 6 -26.1234 2.00000 7 -25.4682 2.00000 8 -25.4633 2.00000 9 -24.8103 2.00000 10 -24.7106 2.00000 11 -24.6895 2.00000 12 -24.6757 2.00000 13 -24.6039 2.00000 14 -24.5760 2.00000 15 -24.0812 2.00000 16 -24.0709 2.00000 17 -23.5975 2.00000 18 -23.5965 2.00000 19 -23.5130 2.00000 20 -23.4722 2.00000 21 -23.3812 2.00000 22 -23.3121 2.00000 23 -22.8939 2.00000 24 -22.8455 2.00000 25 -22.7531 2.00000 26 -22.7398 2.00000 27 -22.0767 2.00000 28 -22.0573 2.00000 29 -21.8985 2.00000 30 -21.8890 2.00000 31 -21.5582 2.00000 32 -21.4495 2.00000 33 -21.3502 2.00000 34 -21.3043 2.00000 35 -20.6233 2.00000 36 -20.5874 2.00000 37 -20.4971 2.00000 38 -20.4831 2.00000 39 -20.3316 2.00000 40 -20.2526 2.00000 41 -14.2416 2.00000 42 -14.1757 2.00000 43 -14.0859 2.00000 44 -14.0676 2.00000 45 -14.0597 2.00000 46 -13.8026 2.00000 47 -13.2167 2.00000 48 -13.2133 2.00000 49 -12.9498 2.00000 50 -12.7681 2.00000 51 -12.6357 2.00000 52 -12.4677 2.00000 53 -12.3284 2.00000 54 -12.1420 2.00000 55 -11.6093 2.00000 56 -11.4141 2.00000 57 -11.2637 2.00000 58 -11.1787 2.00000 59 -11.0740 2.00000 60 -10.9794 2.00000 61 -10.8961 2.00000 62 -10.8557 2.00000 63 -10.8166 2.00000 64 -10.7272 2.00000 65 -10.6962 2.00000 66 -10.6092 2.00000 67 -10.5793 2.00000 68 -10.3975 2.00000 69 -10.2821 2.00000 70 -10.2075 2.00000 71 -10.0671 2.00000 72 -10.0161 2.00000 73 -9.9082 2.00000 74 -9.8933 2.00000 75 -9.8251 2.00000 76 -9.7736 2.00000 77 -9.5394 2.00000 78 -9.5276 2.00000 79 -9.4959 2.00000 80 -9.4363 2.00000 81 -9.4294 2.00000 82 -9.3539 2.00000 83 -9.2213 2.00000 84 -9.0281 2.00000 85 -8.9651 2.00000 86 -8.8252 2.00000 87 -8.7251 2.00000 88 -8.6893 2.00000 89 -8.3320 2.00000 90 -8.3199 2.00000 91 -8.1353 2.00000 92 -8.1145 2.00000 93 -8.0750 2.00000 94 -8.0514 2.00000 95 -7.9988 2.00000 96 -7.8782 2.00000 97 -7.8251 2.00000 98 -7.7547 2.00000 99 -7.7521 2.00000 100 -7.6913 2.00000 101 -7.4990 2.00000 102 -7.4870 2.00000 103 -7.4679 2.00000 104 -7.3930 2.00000 105 -7.3879 2.00000 106 -7.3777 2.00000 107 -7.3027 2.00000 108 -7.2779 2.00000 109 -7.1942 2.00000 110 -7.0766 2.00000 111 -7.0321 2.00000 112 -7.0302 2.00000 113 -6.9934 2.00000 114 -6.9368 2.00000 115 -6.8839 2.00000 116 -6.8720 2.00000 117 -6.8351 2.00000 118 -6.8009 2.00000 119 -6.6672 2.00000 120 -6.5795 2.00000 121 -6.4955 2.00000 122 -6.4693 2.00000 123 -6.4461 2.00000 124 -6.4202 2.00000 125 -6.0835 2.00000 126 -5.9941 2.00000 127 -5.4863 2.00000 128 -5.4663 2.00000 129 -5.3340 2.00000 130 -5.3123 2.00000 131 -5.2306 2.00000 132 -5.2163 2.00000 133 -5.1172 2.00000 134 -5.0478 2.00000 135 -5.0305 2.00000 136 -5.0033 2.00000 137 -4.8821 2.00000 138 -4.7223 2.00000 139 -4.6781 2.00000 140 -4.5641 2.00000 141 -4.5376 2.00000 142 -4.4497 2.00000 143 -4.4036 2.00000 144 -4.3197 2.00000 145 -4.1869 2.00000 146 -4.1352 2.00000 147 -4.1129 2.00000 148 -4.0609 2.00000 149 -4.0143 2.00000 150 -3.9949 2.00000 151 -3.9099 2.00000 152 -3.9080 2.00000 153 -3.5818 2.00000 154 -3.5376 2.00000 155 -2.6150 2.00000 156 -2.5288 2.00000 157 -2.4944 2.00000 158 -2.3947 2.00000 159 -2.3290 2.00000 160 -2.1813 1.74320 161 -2.1657 1.51246 162 -1.2636 0.00000 163 -0.9351 0.00000 164 -0.2512 0.00000 165 0.2105 0.00000 166 0.6133 0.00000 167 0.9402 0.00000 168 1.1467 0.00000 169 1.2584 0.00000 170 1.4691 0.00000 171 1.4837 0.00000 172 2.0076 0.00000 173 2.1474 0.00000 174 2.3550 0.00000 175 2.3997 0.00000 176 2.5611 0.00000 177 2.6354 0.00000 178 2.6812 0.00000 179 3.0125 0.00000 180 3.0260 0.00000 181 3.1863 0.00000 182 3.1969 0.00000 183 3.2179 0.00000 184 3.4628 0.00000 185 3.4668 0.00000 186 3.6487 0.00000 187 3.6679 0.00000 188 3.6904 0.00000 189 3.8971 0.00000 190 3.8981 0.00000 191 4.0270 0.00000 192 4.0385 0.00000 193 4.0855 0.00000 194 4.1365 0.00000 195 4.2370 0.00000 196 4.2893 0.00000 197 4.3314 0.00000 198 4.3962 0.00000 199 4.4576 0.00000 200 4.4880 0.00000 201 4.5564 0.00000 202 4.6556 0.00000 203 4.7939 0.00000 204 4.9420 0.00000 205 4.9595 0.00000 206 5.0086 0.00000 207 5.0326 0.00000 208 5.0788 0.00000 209 5.1975 0.00000 210 5.2442 0.00000 211 5.3028 0.00000 212 5.3519 0.00000 213 5.4564 0.00000 214 5.5511 0.00000 215 5.5580 0.00000 216 5.5624 0.00000 217 5.6151 0.00000 218 5.6540 0.00000 219 5.7017 0.00000 220 5.7140 0.00000 221 5.7972 0.00000 222 5.9001 0.00000 223 5.9740 0.00000 224 6.0765 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6628 2.00000 2 -27.6555 2.00000 3 -26.3118 2.00000 4 -26.2930 2.00000 5 -26.1469 2.00000 6 -26.1309 2.00000 7 -25.4684 2.00000 8 -25.4660 2.00000 9 -24.7685 2.00000 10 -24.7010 2.00000 11 -24.6858 2.00000 12 -24.6789 2.00000 13 -24.6424 2.00000 14 -24.6133 2.00000 15 -24.1320 2.00000 16 -24.1304 2.00000 17 -23.5806 2.00000 18 -23.5774 2.00000 19 -23.4585 2.00000 20 -23.4201 2.00000 21 -23.3598 2.00000 22 -23.3100 2.00000 23 -22.9116 2.00000 24 -22.8894 2.00000 25 -22.7261 2.00000 26 -22.7165 2.00000 27 -22.0697 2.00000 28 -22.0593 2.00000 29 -21.9056 2.00000 30 -21.9001 2.00000 31 -21.5228 2.00000 32 -21.4633 2.00000 33 -21.3430 2.00000 34 -21.3261 2.00000 35 -20.6067 2.00000 36 -20.5888 2.00000 37 -20.5068 2.00000 38 -20.4996 2.00000 39 -20.3033 2.00000 40 -20.2647 2.00000 41 -14.2403 2.00000 42 -14.1638 2.00000 43 -14.1219 2.00000 44 -14.0935 2.00000 45 -14.0551 2.00000 46 -14.0294 2.00000 47 -13.2209 2.00000 48 -13.2206 2.00000 49 -12.9342 2.00000 50 -12.8209 2.00000 51 -12.6746 2.00000 52 -12.5435 2.00000 53 -12.2142 2.00000 54 -11.9099 2.00000 55 -11.5179 2.00000 56 -11.3856 2.00000 57 -11.3294 2.00000 58 -11.3095 2.00000 59 -11.0191 2.00000 60 -10.9992 2.00000 61 -10.8386 2.00000 62 -10.7993 2.00000 63 -10.7762 2.00000 64 -10.6810 2.00000 65 -10.5938 2.00000 66 -10.5841 2.00000 67 -10.5079 2.00000 68 -10.4518 2.00000 69 -10.2597 2.00000 70 -10.2487 2.00000 71 -10.0849 2.00000 72 -10.0019 2.00000 73 -9.8303 2.00000 74 -9.8244 2.00000 75 -9.7548 2.00000 76 -9.7107 2.00000 77 -9.6622 2.00000 78 -9.5888 2.00000 79 -9.5287 2.00000 80 -9.4723 2.00000 81 -9.3882 2.00000 82 -9.2833 2.00000 83 -9.1642 2.00000 84 -9.0252 2.00000 85 -9.0100 2.00000 86 -8.9442 2.00000 87 -8.7212 2.00000 88 -8.7082 2.00000 89 -8.3568 2.00000 90 -8.3342 2.00000 91 -8.1078 2.00000 92 -8.0805 2.00000 93 -8.0759 2.00000 94 -8.0625 2.00000 95 -8.0035 2.00000 96 -7.8939 2.00000 97 -7.8427 2.00000 98 -7.8027 2.00000 99 -7.7402 2.00000 100 -7.7123 2.00000 101 -7.6134 2.00000 102 -7.5723 2.00000 103 -7.4419 2.00000 104 -7.4099 2.00000 105 -7.4098 2.00000 106 -7.3772 2.00000 107 -7.2740 2.00000 108 -7.2188 2.00000 109 -7.1288 2.00000 110 -7.1259 2.00000 111 -7.0869 2.00000 112 -7.0375 2.00000 113 -6.9595 2.00000 114 -6.9517 2.00000 115 -6.9006 2.00000 116 -6.8749 2.00000 117 -6.7895 2.00000 118 -6.7532 2.00000 119 -6.6160 2.00000 120 -6.5715 2.00000 121 -6.5185 2.00000 122 -6.4923 2.00000 123 -6.4474 2.00000 124 -6.4459 2.00000 125 -6.0582 2.00000 126 -5.9983 2.00000 127 -5.5936 2.00000 128 -5.5903 2.00000 129 -5.4150 2.00000 130 -5.3728 2.00000 131 -5.2330 2.00000 132 -5.2093 2.00000 133 -5.1392 2.00000 134 -5.0592 2.00000 135 -5.0013 2.00000 136 -4.9542 2.00000 137 -4.8226 2.00000 138 -4.7806 2.00000 139 -4.6944 2.00000 140 -4.6559 2.00000 141 -4.5163 2.00000 142 -4.4648 2.00000 143 -4.3561 2.00000 144 -4.3501 2.00000 145 -4.1467 2.00000 146 -4.1323 2.00000 147 -4.0977 2.00000 148 -4.0788 2.00000 149 -3.9906 2.00000 150 -3.9771 2.00000 151 -3.9159 2.00000 152 -3.9053 2.00000 153 -3.5709 2.00000 154 -3.5451 2.00000 155 -2.5920 2.00000 156 -2.5482 2.00000 157 -2.3731 2.00000 158 -2.3408 2.00000 159 -2.1841 1.77489 160 -2.1762 1.67825 161 -2.1182 0.51594 162 -1.2312 0.00000 163 -0.8840 0.00000 164 -0.3647 0.00000 165 -0.2169 0.00000 166 0.3613 0.00000 167 0.5630 0.00000 168 1.1570 0.00000 169 1.4809 0.00000 170 1.7047 0.00000 171 1.9346 0.00000 172 1.9933 0.00000 173 2.3853 0.00000 174 2.5110 0.00000 175 2.5220 0.00000 176 2.6968 0.00000 177 2.8026 0.00000 178 2.8319 0.00000 179 2.9661 0.00000 180 3.0239 0.00000 181 3.1655 0.00000 182 3.1792 0.00000 183 3.4381 0.00000 184 3.4626 0.00000 185 3.5689 0.00000 186 3.6232 0.00000 187 3.6891 0.00000 188 3.7542 0.00000 189 3.8330 0.00000 190 3.8373 0.00000 191 3.9513 0.00000 192 3.9879 0.00000 193 4.0462 0.00000 194 4.0993 0.00000 195 4.1884 0.00000 196 4.2174 0.00000 197 4.3397 0.00000 198 4.4202 0.00000 199 4.4416 0.00000 200 4.5270 0.00000 201 4.5652 0.00000 202 4.5939 0.00000 203 4.6479 0.00000 204 4.7351 0.00000 205 4.7838 0.00000 206 4.7984 0.00000 207 4.9824 0.00000 208 5.0883 0.00000 209 5.1563 0.00000 210 5.1773 0.00000 211 5.2796 0.00000 212 5.2916 0.00000 213 5.3452 0.00000 214 5.4482 0.00000 215 5.5489 0.00000 216 5.5622 0.00000 217 5.6069 0.00000 218 5.6241 0.00000 219 5.7077 0.00000 220 5.7503 0.00000 221 5.8076 0.00000 222 5.8893 0.00000 223 5.9333 0.00000 224 6.0315 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6616 2.00000 2 -27.6616 2.00000 3 -26.3043 2.00000 4 -26.3043 2.00000 5 -26.1376 2.00000 6 -26.1376 2.00000 7 -25.4659 2.00000 8 -25.4659 2.00000 9 -24.7644 2.00000 10 -24.7644 2.00000 11 -24.6827 2.00000 12 -24.6826 2.00000 13 -24.5860 2.00000 14 -24.5860 2.00000 15 -24.0764 2.00000 16 -24.0764 2.00000 17 -23.5921 2.00000 18 -23.5921 2.00000 19 -23.5103 2.00000 20 -23.5103 2.00000 21 -23.3312 2.00000 22 -23.3312 2.00000 23 -22.8715 2.00000 24 -22.8715 2.00000 25 -22.7469 2.00000 26 -22.7469 2.00000 27 -22.0679 2.00000 28 -22.0678 2.00000 29 -21.8937 2.00000 30 -21.8936 2.00000 31 -21.5031 2.00000 32 -21.5030 2.00000 33 -21.3299 2.00000 34 -21.3299 2.00000 35 -20.6023 2.00000 36 -20.6022 2.00000 37 -20.4914 2.00000 38 -20.4913 2.00000 39 -20.2912 2.00000 40 -20.2912 2.00000 41 -14.1876 2.00000 42 -14.1876 2.00000 43 -14.0690 2.00000 44 -14.0690 2.00000 45 -13.9870 2.00000 46 -13.9870 2.00000 47 -13.2103 2.00000 48 -13.2103 2.00000 49 -12.8343 2.00000 50 -12.8343 2.00000 51 -12.5038 2.00000 52 -12.5038 2.00000 53 -12.3105 2.00000 54 -12.3105 2.00000 55 -11.4643 2.00000 56 -11.4643 2.00000 57 -11.2103 2.00000 58 -11.2103 2.00000 59 -11.0849 2.00000 60 -11.0849 2.00000 61 -10.8904 2.00000 62 -10.8904 2.00000 63 -10.7440 2.00000 64 -10.7440 2.00000 65 -10.6637 2.00000 66 -10.6637 2.00000 67 -10.4306 2.00000 68 -10.4306 2.00000 69 -10.2787 2.00000 70 -10.2787 2.00000 71 -10.1380 2.00000 72 -10.1380 2.00000 73 -9.8659 2.00000 74 -9.8659 2.00000 75 -9.6292 2.00000 76 -9.6292 2.00000 77 -9.6142 2.00000 78 -9.6141 2.00000 79 -9.4812 2.00000 80 -9.4812 2.00000 81 -9.3783 2.00000 82 -9.3783 2.00000 83 -9.1173 2.00000 84 -9.1173 2.00000 85 -8.9989 2.00000 86 -8.9989 2.00000 87 -8.7061 2.00000 88 -8.7061 2.00000 89 -8.3148 2.00000 90 -8.3148 2.00000 91 -8.0606 2.00000 92 -8.0606 2.00000 93 -8.0006 2.00000 94 -8.0006 2.00000 95 -7.9048 2.00000 96 -7.9048 2.00000 97 -7.7649 2.00000 98 -7.7649 2.00000 99 -7.7270 2.00000 100 -7.7270 2.00000 101 -7.6171 2.00000 102 -7.6171 2.00000 103 -7.4464 2.00000 104 -7.4464 2.00000 105 -7.3466 2.00000 106 -7.3466 2.00000 107 -7.2770 2.00000 108 -7.2770 2.00000 109 -7.1982 2.00000 110 -7.1982 2.00000 111 -7.0629 2.00000 112 -7.0629 2.00000 113 -6.9789 2.00000 114 -6.9789 2.00000 115 -6.8733 2.00000 116 -6.8733 2.00000 117 -6.7652 2.00000 118 -6.7652 2.00000 119 -6.6396 2.00000 120 -6.6396 2.00000 121 -6.4731 2.00000 122 -6.4731 2.00000 123 -6.3993 2.00000 124 -6.3993 2.00000 125 -6.0512 2.00000 126 -6.0511 2.00000 127 -5.4792 2.00000 128 -5.4792 2.00000 129 -5.3256 2.00000 130 -5.3256 2.00000 131 -5.2186 2.00000 132 -5.2185 2.00000 133 -5.0777 2.00000 134 -5.0777 2.00000 135 -5.0603 2.00000 136 -5.0603 2.00000 137 -4.7302 2.00000 138 -4.7301 2.00000 139 -4.5961 2.00000 140 -4.5961 2.00000 141 -4.5208 2.00000 142 -4.5208 2.00000 143 -4.4098 2.00000 144 -4.4098 2.00000 145 -4.1567 2.00000 146 -4.1567 2.00000 147 -4.0842 2.00000 148 -4.0842 2.00000 149 -3.9860 2.00000 150 -3.9860 2.00000 151 -3.9233 2.00000 152 -3.9233 2.00000 153 -3.5590 2.00000 154 -3.5590 2.00000 155 -2.5682 2.00000 156 -2.5682 2.00000 157 -2.3624 2.00000 158 -2.3624 2.00000 159 -2.1759 1.67333 160 -2.1758 1.67306 161 -2.1034 0.28499 162 -2.1034 0.28499 163 -0.1897 0.00000 164 -0.1897 0.00000 165 0.4707 0.00000 166 0.4707 0.00000 167 0.8716 0.00000 168 0.8716 0.00000 169 1.1722 0.00000 170 1.1722 0.00000 171 1.5538 0.00000 172 1.5538 0.00000 173 2.3380 0.00000 174 2.3380 0.00000 175 2.4853 0.00000 176 2.4853 0.00000 177 2.9185 0.00000 178 2.9185 0.00000 179 3.1714 0.00000 180 3.1714 0.00000 181 3.2565 0.00000 182 3.2565 0.00000 183 3.3182 0.00000 184 3.3182 0.00000 185 3.5434 0.00000 186 3.5436 0.00000 187 3.6872 0.00000 188 3.6872 0.00000 189 3.8331 0.00000 190 3.8331 0.00000 191 3.9496 0.00000 192 3.9496 0.00000 193 4.0929 0.00000 194 4.0930 0.00000 195 4.1790 0.00000 196 4.1790 0.00000 197 4.3946 0.00000 198 4.3949 0.00000 199 4.5098 0.00000 200 4.5100 0.00000 201 4.6267 0.00000 202 4.6275 0.00000 203 4.8533 0.00000 204 4.8533 0.00000 205 4.9475 0.00000 206 4.9475 0.00000 207 5.1009 0.00000 208 5.1012 0.00000 209 5.1961 0.00000 210 5.1962 0.00000 211 5.3439 0.00000 212 5.3439 0.00000 213 5.3956 0.00000 214 5.3959 0.00000 215 5.4392 0.00000 216 5.4394 0.00000 217 5.5206 0.00000 218 5.5207 0.00000 219 5.7311 0.00000 220 5.7312 0.00000 221 5.8093 0.00000 222 5.8095 0.00000 223 5.8717 0.00000 224 5.8718 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6617 2.00000 2 -27.6565 2.00000 3 -26.3118 2.00000 4 -26.2922 2.00000 5 -26.1521 2.00000 6 -26.1266 2.00000 7 -25.4680 2.00000 8 -25.4668 2.00000 9 -24.7655 2.00000 10 -24.7116 2.00000 11 -24.6826 2.00000 12 -24.6821 2.00000 13 -24.6258 2.00000 14 -24.6190 2.00000 15 -24.1441 2.00000 16 -24.1206 2.00000 17 -23.5833 2.00000 18 -23.5728 2.00000 19 -23.4697 2.00000 20 -23.4254 2.00000 21 -23.3351 2.00000 22 -23.3203 2.00000 23 -22.9034 2.00000 24 -22.8966 2.00000 25 -22.7267 2.00000 26 -22.7172 2.00000 27 -22.0664 2.00000 28 -22.0627 2.00000 29 -21.9082 2.00000 30 -21.9002 2.00000 31 -21.5076 2.00000 32 -21.4669 2.00000 33 -21.3588 2.00000 34 -21.3192 2.00000 35 -20.6102 2.00000 36 -20.5868 2.00000 37 -20.5180 2.00000 38 -20.4830 2.00000 39 -20.3144 2.00000 40 -20.2572 2.00000 41 -14.2546 2.00000 42 -14.1654 2.00000 43 -14.1250 2.00000 44 -14.0839 2.00000 45 -14.0654 2.00000 46 -14.0062 2.00000 47 -13.2346 2.00000 48 -13.2075 2.00000 49 -12.8866 2.00000 50 -12.8674 2.00000 51 -12.6252 2.00000 52 -12.6244 2.00000 53 -12.2021 2.00000 54 -11.8863 2.00000 55 -11.4308 2.00000 56 -11.4146 2.00000 57 -11.2884 2.00000 58 -11.2329 2.00000 59 -11.2166 2.00000 60 -11.0665 2.00000 61 -10.8549 2.00000 62 -10.8118 2.00000 63 -10.7877 2.00000 64 -10.7045 2.00000 65 -10.6191 2.00000 66 -10.5036 2.00000 67 -10.4727 2.00000 68 -10.3418 2.00000 69 -10.3285 2.00000 70 -10.1785 2.00000 71 -10.1195 2.00000 72 -10.0385 2.00000 73 -9.8533 2.00000 74 -9.8159 2.00000 75 -9.7723 2.00000 76 -9.6521 2.00000 77 -9.6241 2.00000 78 -9.5762 2.00000 79 -9.5252 2.00000 80 -9.4075 2.00000 81 -9.3517 2.00000 82 -9.3074 2.00000 83 -9.1960 2.00000 84 -9.1075 2.00000 85 -9.0593 2.00000 86 -9.0406 2.00000 87 -8.7600 2.00000 88 -8.6556 2.00000 89 -8.3651 2.00000 90 -8.3034 2.00000 91 -8.0867 2.00000 92 -8.0477 2.00000 93 -8.0117 2.00000 94 -7.9992 2.00000 95 -7.9428 2.00000 96 -7.9395 2.00000 97 -7.8231 2.00000 98 -7.8056 2.00000 99 -7.7402 2.00000 100 -7.7097 2.00000 101 -7.5773 2.00000 102 -7.5723 2.00000 103 -7.5006 2.00000 104 -7.4913 2.00000 105 -7.3932 2.00000 106 -7.3804 2.00000 107 -7.2828 2.00000 108 -7.2150 2.00000 109 -7.1568 2.00000 110 -7.1527 2.00000 111 -7.0680 2.00000 112 -7.0436 2.00000 113 -6.9845 2.00000 114 -6.9639 2.00000 115 -6.9119 2.00000 116 -6.8812 2.00000 117 -6.7771 2.00000 118 -6.7260 2.00000 119 -6.6779 2.00000 120 -6.6282 2.00000 121 -6.5041 2.00000 122 -6.4949 2.00000 123 -6.4051 2.00000 124 -6.3283 2.00000 125 -6.0591 2.00000 126 -6.0562 2.00000 127 -5.6005 2.00000 128 -5.5848 2.00000 129 -5.3874 2.00000 130 -5.3734 2.00000 131 -5.2591 2.00000 132 -5.2174 2.00000 133 -5.1237 2.00000 134 -5.0372 2.00000 135 -4.9982 2.00000 136 -4.9610 2.00000 137 -4.8246 2.00000 138 -4.7955 2.00000 139 -4.6973 2.00000 140 -4.5670 2.00000 141 -4.5319 2.00000 142 -4.4910 2.00000 143 -4.4047 2.00000 144 -4.3429 2.00000 145 -4.1586 2.00000 146 -4.1241 2.00000 147 -4.1003 2.00000 148 -4.0521 2.00000 149 -4.0010 2.00000 150 -3.9712 2.00000 151 -3.9217 2.00000 152 -3.9127 2.00000 153 -3.5642 2.00000 154 -3.5469 2.00000 155 -2.6058 2.00000 156 -2.5448 2.00000 157 -2.3615 2.00000 158 -2.3427 2.00000 159 -2.1817 1.74848 160 -2.1776 1.69643 161 -1.7707 0.00000 162 -1.7548 0.00000 163 -0.8004 0.00000 164 -0.7123 0.00000 165 0.2890 0.00000 166 0.3539 0.00000 167 1.0788 0.00000 168 1.1040 0.00000 169 1.6207 0.00000 170 1.6790 0.00000 171 1.8201 0.00000 172 1.8463 0.00000 173 2.0740 0.00000 174 2.1765 0.00000 175 2.4617 0.00000 176 2.5632 0.00000 177 2.6659 0.00000 178 2.7548 0.00000 179 2.8919 0.00000 180 2.9564 0.00000 181 3.2791 0.00000 182 3.3056 0.00000 183 3.4271 0.00000 184 3.4792 0.00000 185 3.5880 0.00000 186 3.6981 0.00000 187 3.7664 0.00000 188 3.7720 0.00000 189 3.8022 0.00000 190 3.8329 0.00000 191 3.9177 0.00000 192 4.0000 0.00000 193 4.0781 0.00000 194 4.0962 0.00000 195 4.2637 0.00000 196 4.3753 0.00000 197 4.3882 0.00000 198 4.4364 0.00000 199 4.5396 0.00000 200 4.5759 0.00000 201 4.5923 0.00000 202 4.6697 0.00000 203 4.7376 0.00000 204 4.7478 0.00000 205 4.8517 0.00000 206 4.9691 0.00000 207 5.0478 0.00000 208 5.0886 0.00000 209 5.2164 0.00000 210 5.2407 0.00000 211 5.2839 0.00000 212 5.3307 0.00000 213 5.3648 0.00000 214 5.3872 0.00000 215 5.4813 0.00000 216 5.5694 0.00000 217 5.6052 0.00000 218 5.6348 0.00000 219 5.6573 0.00000 220 5.7088 0.00000 221 5.8246 0.00000 222 5.8334 0.00000 223 5.9212 0.00000 224 5.9565 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.672 0.000 0.001 -0.000 0.001 0.003 -0.000 9.672 30.909 0.001 0.005 -0.001 0.003 0.012 -0.002 0.000 0.001 6.935 0.001 -0.000 10.362 0.002 -0.001 0.001 0.005 0.001 6.936 0.001 0.002 10.363 0.001 -0.000 -0.001 -0.000 0.001 6.935 -0.001 0.001 10.361 0.001 0.003 10.362 0.002 -0.001 14.569 0.002 -0.002 0.003 0.012 0.002 10.363 0.001 0.002 14.571 0.002 -0.000 -0.002 -0.001 0.001 10.361 -0.002 0.002 14.567 -0.000 -0.001 0.000 0.000 0.001 0.000 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.001 -0.001 0.004 -0.000 -0.001 0.005 -0.000 0.001 0.002 0.000 -0.001 0.006 0.000 -0.001 0.006 -0.000 -0.001 -0.001 0.001 -0.001 -0.001 0.001 -0.001 total augmentation occupancy for first ion, spin component: 1 0.905 -0.044 -0.003 -0.029 0.006 0.000 0.003 -0.001 0.005 0.002 -0.009 -0.008 0.010 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.103 -0.000 0.002 -0.011 -0.000 -0.000 -0.006 0.003 0.000 -0.001 -0.005 -0.029 0.001 -0.000 0.100 -0.005 -0.000 -0.011 0.001 -0.002 -0.000 0.004 0.010 -0.011 0.006 -0.001 0.002 -0.005 0.114 -0.000 0.001 -0.013 -0.004 -0.002 0.006 -0.019 0.004 0.000 0.000 -0.011 -0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.003 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.006 -0.002 -0.004 0.001 0.000 0.000 0.017 0.006 0.003 0.009 0.013 0.002 -0.000 0.003 -0.000 -0.002 -0.000 -0.000 0.000 0.006 0.013 0.003 0.004 0.013 -0.009 0.000 0.000 0.004 0.006 0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.010 -0.008 0.001 -0.001 0.010 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.011 0.043 -0.003 0.010 -0.001 -0.005 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.010 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289626 Edisp (eV): -5.05576 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78441.93400 78170.45510-84774.18644 -142.04830 865.72294 340.30963 Hartree 83162.35565 83340.02147-77347.02779 -116.02859 455.10337 209.78107 E(xc) -1467.69880 -1470.90291 -1471.79450 -0.26235 2.35310 0.67855 Local ************************157791.12801 262.81623 -1225.99478 -519.45002 n-local -842.99659 -841.53931 -849.68592 1.19447 4.22656 0.26159 augment 202.91351 214.72892 217.62251 -0.51779 -6.26131 -1.92725 Kinetic 6006.47094 6171.77331 6221.70409 -6.73961 -93.82729 -27.22288 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.30967 -6.91628 -5.94605 -0.03171 0.26667 -0.00494 ------------------------------------------------------------------------------------- Total 2.69148 -0.65895 -5.44745 -1.61765 1.58925 2.42575 in kB 2.32329 -0.56881 -4.70225 -1.39636 1.37184 2.09391 external pressure = -0.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+00 -.372E+01 0.150E+03 0.193E-01 0.357E+01 -.151E+03 -.218E+00 0.749E-01 0.947E+00 -.819E-04 -.150E-02 -.484E-01 0.104E+00 -.372E+01 0.150E+03 0.193E-01 0.357E+01 -.151E+03 -.218E+00 0.749E-01 0.947E+00 -.136E-04 -.190E-02 -.485E-01 0.587E+00 -.494E+01 -.273E+03 -.832E+00 0.500E+01 0.271E+03 0.167E+00 -.129E+00 0.209E+01 -.221E-03 0.155E-03 -.440E-01 0.587E+00 -.494E+01 -.273E+03 -.832E+00 0.500E+01 0.271E+03 0.167E+00 -.129E+00 0.209E+01 -.219E-03 0.144E-03 -.440E-01 0.729E+01 -.189E+02 -.263E+03 -.877E+01 0.192E+02 0.258E+03 0.132E+01 -.211E+00 0.465E+01 -.163E-03 0.105E-03 -.157E+00 0.832E+01 0.856E+01 0.100E+04 -.942E+01 -.953E+01 -.101E+04 0.128E+01 0.929E+00 0.563E+01 0.832E-02 0.800E-02 -.959E-01 0.729E+01 -.189E+02 -.263E+03 -.877E+01 0.192E+02 0.258E+03 0.132E+01 -.211E+00 0.465E+01 -.202E-03 0.422E-04 -.157E+00 0.832E+01 0.856E+01 0.100E+04 -.942E+01 -.953E+01 -.101E+04 0.128E+01 0.929E+00 0.563E+01 0.757E-02 0.671E-02 -.950E-01 -.148E+03 0.119E+03 -.345E+03 0.178E+03 -.142E+03 0.350E+03 -.296E+02 0.231E+02 -.492E+01 0.283E-02 -.839E-03 -.156E+00 0.209E+03 -.176E+03 0.111E+04 -.240E+03 0.209E+03 -.112E+04 0.311E+02 -.328E+02 0.136E+02 0.359E-01 -.374E-01 -.252E-01 -.148E+03 0.119E+03 -.345E+03 0.178E+03 -.142E+03 0.350E+03 -.296E+02 0.231E+02 -.492E+01 0.285E-02 -.892E-03 -.156E+00 0.209E+03 -.176E+03 0.111E+04 -.240E+03 0.209E+03 -.112E+04 0.311E+02 -.328E+02 0.136E+02 0.347E-01 -.363E-01 -.260E-01 0.151E+02 -.128E+03 -.680E+03 -.179E+02 0.150E+03 0.707E+03 0.279E+01 -.222E+02 -.276E+02 -.899E-03 0.720E-03 -.153E+00 0.229E+01 0.218E+03 0.127E+04 -.201E+01 -.256E+03 -.131E+04 -.293E+00 0.380E+02 0.371E+02 0.180E-02 0.438E-01 0.509E-01 0.151E+02 -.128E+03 -.680E+03 -.179E+02 0.150E+03 0.707E+03 0.279E+01 -.222E+02 -.276E+02 -.920E-03 0.641E-03 -.153E+00 0.229E+01 0.218E+03 0.127E+04 -.201E+01 -.256E+03 -.131E+04 -.293E+00 0.380E+02 0.371E+02 0.547E-03 0.448E-01 0.540E-01 -.427E+02 -.120E+03 0.226E+03 0.509E+02 0.141E+03 -.269E+03 -.824E+01 -.210E+02 0.435E+02 -.127E-02 0.655E-03 -.149E+00 0.690E+02 0.115E+03 0.549E+03 -.755E+02 -.130E+03 -.520E+03 0.627E+01 0.151E+02 -.296E+02 0.110E-01 0.232E-01 -.165E+00 -.427E+02 -.120E+03 0.226E+03 0.509E+02 0.141E+03 -.269E+03 -.824E+01 -.210E+02 0.435E+02 -.134E-02 0.327E-03 -.150E+00 0.690E+02 0.115E+03 0.549E+03 -.755E+02 -.130E+03 -.520E+03 0.627E+01 0.151E+02 -.296E+02 0.103E-01 0.213E-01 -.165E+00 0.197E+03 0.121E+03 -.259E+03 -.233E+03 -.146E+03 0.258E+03 0.367E+02 0.251E+02 0.908E+00 0.540E-03 -.239E-02 -.155E+00 -.269E+03 -.953E+02 0.102E+04 0.308E+03 0.113E+03 -.102E+04 -.387E+02 -.176E+02 0.388E+01 -.433E-01 -.243E-01 -.569E-01 0.197E+03 0.121E+03 -.259E+03 -.233E+03 -.146E+03 0.258E+03 0.367E+02 0.251E+02 0.908E+00 0.491E-03 -.236E-02 -.156E+00 -.269E+03 -.953E+02 0.102E+04 0.308E+03 0.113E+03 -.102E+04 -.387E+02 -.176E+02 0.388E+01 -.454E-01 -.260E-01 -.553E-01 -.939E+01 -.205E+02 0.211E+03 -.123E+02 0.177E+02 -.242E+03 0.218E+02 0.285E+01 0.303E+02 0.160E-02 0.935E-03 -.151E+00 0.332E+02 0.510E+02 0.601E+03 -.286E+02 -.627E+02 -.571E+03 -.431E+01 0.113E+02 -.305E+02 0.520E-02 -.721E-02 -.140E+00 -.939E+01 -.205E+02 0.211E+03 -.123E+02 0.177E+02 -.242E+03 0.218E+02 0.285E+01 0.303E+02 0.155E-02 0.350E-03 -.151E+00 0.332E+02 0.510E+02 0.601E+03 -.286E+02 -.627E+02 -.571E+03 -.431E+01 0.113E+02 -.305E+02 0.560E-02 -.852E-02 -.140E+00 -.318E+02 0.343E+02 0.275E+02 0.698E+02 -.486E+02 -.298E+02 -.381E+02 0.141E+02 0.243E+01 -.221E-02 -.289E-02 -.150E+00 0.436E+02 -.607E+02 0.765E+03 -.704E+02 0.709E+02 -.754E+03 0.269E+02 -.102E+02 -.112E+02 0.268E-02 -.228E-01 -.113E+00 -.318E+02 0.343E+02 0.275E+02 0.698E+02 -.486E+02 -.298E+02 -.381E+02 0.141E+02 0.243E+01 -.231E-02 -.239E-02 -.150E+00 0.436E+02 -.607E+02 0.765E+03 -.704E+02 0.709E+02 -.754E+03 0.269E+02 -.102E+02 -.112E+02 0.277E-02 -.208E-01 -.112E+00 0.555E+02 -.693E+01 0.219E+03 -.860E+02 0.241E+02 -.202E+03 0.304E+02 -.172E+02 -.171E+02 0.279E-02 0.191E-02 -.158E+00 -.449E+02 -.908E+00 0.486E+03 0.296E+02 -.196E+02 -.462E+03 0.152E+02 0.206E+02 -.245E+02 -.898E-02 0.193E-02 -.154E+00 0.555E+02 -.693E+01 0.219E+03 -.860E+02 0.241E+02 -.202E+03 0.304E+02 -.172E+02 -.171E+02 0.280E-02 0.142E-02 -.159E+00 -.449E+02 -.908E+00 0.486E+03 0.296E+02 -.196E+02 -.462E+03 0.152E+02 0.206E+02 -.245E+02 -.837E-02 0.114E-02 -.153E+00 0.187E+02 0.179E+02 -.769E+03 -.286E+02 -.187E+02 0.796E+03 0.976E+01 0.859E+00 -.276E+02 -.120E-02 0.280E-02 -.149E+00 -.456E+02 0.573E+01 -.981E+03 0.323E+02 0.523E+01 0.945E+03 0.135E+02 -.109E+02 0.359E+02 -.184E-01 0.628E-02 -.124E+00 0.187E+02 0.179E+02 -.769E+03 -.286E+02 -.187E+02 0.796E+03 0.976E+01 0.859E+00 -.276E+02 -.119E-02 0.276E-02 -.149E+00 -.456E+02 0.573E+01 -.981E+03 0.323E+02 0.523E+01 0.945E+03 0.135E+02 -.109E+02 0.359E+02 -.184E-01 0.627E-02 -.124E+00 -.489E+01 -.414E+01 -.812E+03 0.169E+02 -.146E+02 0.834E+03 -.120E+02 0.188E+02 -.220E+02 0.917E-03 -.162E-02 -.144E+00 -.793E+01 0.839E+01 -.104E+04 0.446E+02 -.156E+01 0.105E+04 -.367E+02 -.679E+01 -.653E+01 0.145E-01 -.471E-02 -.114E+00 -.489E+01 -.414E+01 -.812E+03 0.169E+02 -.146E+02 0.834E+03 -.120E+02 0.188E+02 -.220E+02 0.920E-03 -.156E-02 -.144E+00 -.793E+01 0.839E+01 -.104E+04 0.446E+02 -.156E+01 0.105E+04 -.367E+02 -.679E+01 -.653E+01 0.145E-01 -.473E-02 -.114E+00 0.760E+01 -.456E+02 -.106E+04 -.910E+01 0.565E+02 0.102E+04 0.141E+01 -.109E+02 0.407E+02 0.467E-02 -.243E-02 -.722E-01 -.165E+02 0.430E+01 -.505E+03 0.185E+02 -.546E+01 0.534E+03 -.200E+01 0.119E+01 -.290E+02 0.773E-03 0.198E-02 -.154E+00 0.760E+01 -.456E+02 -.106E+04 -.910E+01 0.565E+02 0.102E+04 0.141E+01 -.109E+02 0.407E+02 0.467E-02 -.243E-02 -.722E-01 -.165E+02 0.430E+01 -.505E+03 0.185E+02 -.546E+01 0.534E+03 -.200E+01 0.119E+01 -.290E+02 0.737E-03 0.197E-02 -.154E+00 -.145E+00 -.378E+02 -.459E+02 -.118E+01 0.427E+02 0.524E+02 0.135E+01 -.492E+01 -.651E+01 0.819E-04 0.175E-03 -.252E-01 0.912E+00 0.244E+02 0.184E+03 0.106E+01 -.277E+02 -.189E+03 -.212E+01 0.341E+01 0.578E+01 0.574E-02 -.358E-02 -.220E-01 -.145E+00 -.378E+02 -.459E+02 -.118E+01 0.427E+02 0.524E+02 0.135E+01 -.492E+01 -.651E+01 0.784E-04 0.122E-03 -.252E-01 0.912E+00 0.244E+02 0.184E+03 0.106E+01 -.277E+02 -.189E+03 -.212E+01 0.341E+01 0.578E+01 0.593E-02 -.389E-02 -.223E-01 -.619E+02 0.194E+02 0.269E+02 0.691E+02 -.231E+02 -.262E+02 -.724E+01 0.375E+01 -.601E+00 0.300E-03 -.616E-04 -.251E-01 0.350E+02 -.219E+02 0.128E+03 -.401E+02 0.273E+02 -.130E+03 0.476E+01 -.530E+01 0.185E+01 -.510E-03 0.283E-02 -.233E-01 -.619E+02 0.194E+02 0.269E+02 0.691E+02 -.231E+02 -.262E+02 -.724E+01 0.375E+01 -.601E+00 0.277E-03 -.169E-03 -.251E-01 0.350E+02 -.219E+02 0.128E+03 -.401E+02 0.273E+02 -.130E+03 0.476E+01 -.530E+01 0.185E+01 -.485E-03 0.250E-02 -.233E-01 0.478E+02 0.351E+02 0.261E+02 -.544E+02 -.394E+02 -.272E+02 0.657E+01 0.443E+01 0.114E+01 0.116E-03 0.534E-04 -.251E-01 -.389E+02 -.253E+02 0.119E+03 0.452E+02 0.291E+02 -.119E+03 -.641E+01 -.370E+01 -.364E+00 0.146E-02 -.414E-04 -.205E-01 0.478E+02 0.351E+02 0.261E+02 -.544E+02 -.394E+02 -.272E+02 0.657E+01 0.443E+01 0.114E+01 0.108E-03 0.135E-03 -.251E-01 -.389E+02 -.253E+02 0.119E+03 0.452E+02 0.291E+02 -.119E+03 -.641E+01 -.370E+01 -.364E+00 0.150E-02 0.270E-03 -.206E-01 0.261E+02 -.515E+02 -.224E+02 -.284E+02 0.588E+02 0.252E+02 0.222E+01 -.738E+01 -.270E+01 -.182E-03 -.130E-03 -.253E-01 -.143E+02 0.269E+02 0.192E+03 0.153E+02 -.329E+02 -.197E+03 -.104E+01 0.589E+01 0.495E+01 -.123E-02 -.101E-01 -.153E-01 0.261E+02 -.515E+02 -.224E+02 -.284E+02 0.588E+02 0.252E+02 0.222E+01 -.738E+01 -.270E+01 -.196E-03 -.695E-04 -.253E-01 -.143E+02 0.269E+02 0.192E+03 0.153E+02 -.329E+02 -.197E+03 -.104E+01 0.589E+01 0.495E+01 -.120E-02 -.949E-02 -.152E-01 -.653E+02 0.800E+01 0.229E+02 0.737E+02 -.907E+01 -.213E+02 -.816E+01 0.101E+01 -.163E+01 -.453E-03 -.921E-05 -.262E-01 0.129E+01 -.742E+01 0.158E+03 -.407E+01 0.833E+01 -.163E+03 0.301E+01 -.837E+00 0.553E+01 -.602E-02 0.199E-02 -.276E-01 -.653E+02 0.800E+01 0.229E+02 0.737E+02 -.907E+01 -.213E+02 -.816E+01 0.101E+01 -.163E+01 -.458E-03 -.456E-04 -.263E-01 0.129E+01 -.742E+01 0.158E+03 -.407E+01 0.833E+01 -.163E+03 0.301E+01 -.837E+00 0.553E+01 -.589E-02 0.182E-02 -.272E-01 0.184E+02 0.332E+02 0.963E+02 -.195E+02 -.374E+02 -.101E+03 0.110E+01 0.427E+01 0.480E+01 0.944E-03 0.857E-03 -.268E-01 -.610E+02 -.504E+02 0.910E+02 0.674E+02 0.558E+02 -.911E+02 -.626E+01 -.538E+01 0.463E-01 -.130E-02 -.157E-03 -.239E-01 0.184E+02 0.332E+02 0.963E+02 -.195E+02 -.374E+02 -.101E+03 0.110E+01 0.427E+01 0.480E+01 0.995E-03 0.922E-03 -.270E-01 -.610E+02 -.504E+02 0.910E+02 0.674E+02 0.558E+02 -.911E+02 -.626E+01 -.538E+01 0.463E-01 -.125E-02 -.186E-03 -.237E-01 0.212E+02 -.186E+02 -.605E+02 -.229E+02 0.227E+02 0.560E+02 0.186E+01 -.401E+01 0.460E+01 0.182E-04 -.218E-03 -.251E-01 0.307E+02 0.536E+02 -.232E+03 -.348E+02 -.587E+02 0.238E+03 0.408E+01 0.500E+01 -.527E+01 -.361E-02 -.222E-02 -.881E-02 0.212E+02 -.186E+02 -.605E+02 -.229E+02 0.227E+02 0.560E+02 0.186E+01 -.401E+01 0.460E+01 0.203E-04 -.231E-03 -.251E-01 0.307E+02 0.536E+02 -.232E+03 -.348E+02 -.587E+02 0.238E+03 0.408E+01 0.500E+01 -.527E+01 -.361E-02 -.222E-02 -.881E-02 -.364E+02 0.213E+02 -.913E+02 0.418E+02 -.245E+02 0.887E+02 -.516E+01 0.320E+01 0.255E+01 -.246E-03 0.536E-03 -.251E-01 -.800E+02 -.169E+02 -.203E+03 0.876E+02 0.185E+02 0.206E+03 -.761E+01 -.151E+01 -.287E+01 0.268E-02 0.136E-02 -.131E-01 -.364E+02 0.213E+02 -.913E+02 0.418E+02 -.245E+02 0.887E+02 -.516E+01 0.320E+01 0.255E+01 -.248E-03 0.525E-03 -.251E-01 -.800E+02 -.169E+02 -.203E+03 0.876E+02 0.185E+02 0.206E+03 -.761E+01 -.151E+01 -.287E+01 0.268E-02 0.136E-02 -.131E-01 0.299E+02 0.859E+01 -.898E+02 -.347E+02 -.110E+02 0.865E+02 0.469E+01 0.240E+01 0.339E+01 -.108E-03 0.918E-04 -.252E-01 0.740E+02 -.310E+02 -.206E+03 -.810E+02 0.341E+02 0.209E+03 0.700E+01 -.307E+01 -.297E+01 -.674E-03 0.421E-03 -.135E-01 0.299E+02 0.859E+01 -.898E+02 -.347E+02 -.110E+02 0.865E+02 0.469E+01 0.240E+01 0.339E+01 -.109E-03 0.103E-03 -.252E-01 0.740E+02 -.310E+02 -.206E+03 -.810E+02 0.341E+02 0.209E+03 0.700E+01 -.307E+01 -.297E+01 -.674E-03 0.419E-03 -.135E-01 -.349E+01 -.685E+02 -.108E+03 0.378E+01 0.765E+02 0.107E+03 -.303E+00 -.813E+01 0.174E+01 0.213E-04 0.190E-03 -.248E-01 0.104E+02 0.454E+02 -.128E+03 -.121E+02 -.509E+02 0.125E+03 0.176E+01 0.555E+01 0.393E+01 0.430E-03 -.134E-02 -.218E-01 -.349E+01 -.685E+02 -.108E+03 0.378E+01 0.765E+02 0.107E+03 -.303E+00 -.813E+01 0.174E+01 0.207E-04 0.199E-03 -.248E-01 0.104E+02 0.454E+02 -.128E+03 -.121E+02 -.509E+02 0.125E+03 0.176E+01 0.555E+01 0.393E+01 0.430E-03 -.134E-02 -.218E-01 0.682E+02 0.839E+01 -.230E+03 -.745E+02 -.949E+01 0.234E+03 0.650E+01 0.113E+01 -.470E+01 -.325E-02 -.133E-02 0.984E-03 0.337E+02 0.586E+01 -.259E+02 -.398E+02 -.670E+01 0.222E+02 0.631E+01 0.928E+00 0.374E+01 0.157E-03 0.646E-04 -.256E-01 0.682E+02 0.839E+01 -.230E+03 -.745E+02 -.949E+01 0.234E+03 0.650E+01 0.113E+01 -.470E+01 -.325E-02 -.133E-02 0.985E-03 0.337E+02 0.586E+01 -.259E+02 -.398E+02 -.670E+01 0.222E+02 0.631E+01 0.928E+00 0.374E+01 0.152E-03 0.636E-04 -.256E-01 -.694E+02 0.143E+00 -.228E+03 0.761E+02 -.572E+00 0.233E+03 -.683E+01 0.413E+00 -.447E+01 0.409E-02 -.392E-04 0.428E-03 -.344E+02 0.307E+01 -.174E+02 0.403E+02 -.351E+01 0.128E+02 -.601E+01 0.438E+00 0.463E+01 -.182E-03 0.518E-04 -.256E-01 -.694E+02 0.143E+00 -.228E+03 0.761E+02 -.572E+00 0.233E+03 -.683E+01 0.413E+00 -.447E+01 0.409E-02 -.405E-04 0.428E-03 -.344E+02 0.307E+01 -.174E+02 0.403E+02 -.351E+01 0.128E+02 -.601E+01 0.438E+00 0.463E+01 -.178E-03 0.498E-04 -.257E-01 ----------------------------------------------------------------------------------------------- -.452E+02 -.394E+02 -.885E+01 -.291E-12 -.457E-13 0.179E-11 0.451E+02 0.395E+02 0.154E+02 0.255E-01 -.568E-01 -.654E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.06964 -0.06265 15.15919 -0.080975 -0.073429 0.162774 3.53560 4.88765 15.15919 -0.080975 -0.073429 0.162774 6.78762 9.01668 21.04732 -0.091205 -0.079741 0.158785 3.18239 4.06639 21.04732 -0.091205 -0.079741 0.158785 3.22136 8.14869 18.43833 -0.175284 0.143874 0.164680 4.01251 1.82792 12.44182 0.175202 -0.029307 0.181504 6.82659 3.19839 18.43833 -0.175284 0.143874 0.164680 0.40727 6.77822 12.44182 0.175202 -0.029307 0.181504 0.76697 2.26742 18.74732 0.005943 -0.069516 -0.080687 6.61147 7.82829 12.21207 -0.183771 0.069148 0.003444 4.37220 7.21771 18.74732 0.005943 -0.069516 -0.080687 3.00623 2.87799 12.21207 -0.183771 0.069148 0.003444 3.13588 9.13448 19.61019 -0.022753 -0.207103 -0.190009 4.01805 0.77566 11.44467 -0.006722 0.027674 -0.089752 6.74111 4.18419 19.61019 -0.022753 -0.207103 -0.190009 0.41281 5.72596 11.44467 -0.006722 0.027674 -0.089752 3.48591 8.83503 17.17656 -0.038524 -0.073494 0.260832 3.73067 1.18626 13.83801 -0.226778 -0.053433 -0.078323 7.09114 3.88474 17.17656 -0.038524 -0.073494 0.260832 0.12544 6.13655 13.83801 -0.226778 -0.053433 -0.078323 1.96992 7.35869 18.44669 0.095053 0.018929 -0.066602 5.37090 2.47532 12.58705 -0.096493 -0.140367 0.100969 5.57516 2.40839 18.44669 0.095053 0.018929 -0.066602 1.76567 7.42561 12.58705 -0.096493 -0.140367 0.100969 1.47378 0.66925 16.39171 0.085829 0.098060 0.011621 5.44570 9.10481 14.24092 0.342171 -0.348893 -0.156269 5.07901 5.61954 16.39171 0.085829 0.098060 0.011621 1.84046 4.15451 14.24092 0.342171 -0.348893 -0.156269 2.44713 4.95597 17.02604 -0.117909 -0.169456 0.010478 4.93851 4.88012 13.73427 0.117196 -0.004526 0.010855 6.05237 0.00567 17.02604 -0.117909 -0.169456 0.010478 1.33327 9.83041 13.73427 0.117196 -0.004526 0.010855 0.22961 7.83260 15.80594 -0.049165 -0.016527 -0.039653 6.54635 1.92572 14.87764 -0.078721 0.094340 -0.304457 3.83484 2.88231 15.80594 -0.049165 -0.016527 -0.039653 2.94111 6.87602 14.87764 -0.078721 0.094340 -0.304457 1.03247 0.43962 20.50888 -0.130926 0.056921 -0.138482 1.04048 7.83632 22.06657 0.175752 0.064819 0.098211 4.63770 5.38991 20.50888 -0.130926 0.056921 -0.138482 4.64572 2.88603 22.06657 0.175752 0.064819 0.098211 1.54388 5.18869 20.75939 0.043038 0.055370 0.031101 1.95941 2.51116 21.99874 -0.129124 0.042706 0.047533 5.14911 0.23839 20.75939 0.043038 0.055370 0.031101 5.56464 7.46146 21.99874 -0.129124 0.042706 0.047533 3.16660 5.20317 23.02488 -0.079347 0.045721 0.013781 3.21407 2.80776 19.51630 -0.059822 0.021243 -0.158352 6.77183 0.25288 23.02488 -0.079347 0.045721 0.013781 6.81931 7.75805 19.51630 -0.059822 0.021243 -0.158352 1.33463 1.23848 17.17108 -0.000902 -0.014797 -0.029858 5.75161 8.62575 13.40196 -0.118438 0.094095 0.179915 4.93986 6.18878 17.17108 -0.000902 -0.014797 -0.029858 2.14637 3.67545 13.40196 -0.118438 0.094095 0.179915 2.34453 0.22940 16.48833 -0.129195 0.016616 0.022277 4.81022 9.82629 13.97407 -0.257825 0.093373 -0.040597 5.94977 5.17970 16.48833 -0.129195 0.016616 0.022277 1.20499 4.87599 13.97407 -0.257825 0.093373 -0.040597 1.62384 4.43066 16.89541 0.061738 0.194314 0.020893 5.80905 5.36735 13.78112 -0.057727 0.079448 -0.028662 5.22908 9.38096 16.89541 0.061738 0.194314 0.020893 2.20381 0.41705 13.78112 -0.057727 0.079448 -0.028662 2.15819 5.83486 17.34557 -0.094855 0.000763 -0.003317 5.08383 4.12510 13.11007 -0.037413 -0.087599 -0.043786 5.76343 0.88456 17.34557 -0.094855 0.000763 -0.003317 1.47859 9.07539 13.11007 -0.037413 -0.087599 -0.043786 1.17687 7.71156 15.98819 0.313415 -0.034719 -0.022616 6.06875 2.07441 13.97604 0.207089 0.056066 0.172490 4.78211 2.76127 15.98819 0.313415 -0.034719 -0.022616 2.46352 7.02470 13.97604 0.207089 0.056066 0.172490 0.08548 7.16386 15.04504 0.014040 0.089622 -0.009763 0.07622 2.56485 14.86005 0.078283 0.000174 -0.043940 3.69071 2.21357 15.04504 0.014040 0.089622 -0.009763 3.68146 7.51514 14.86005 0.078283 0.000174 -0.043940 0.74627 1.08710 19.76390 0.143333 0.013194 0.082628 0.58808 7.25290 22.70396 -0.074743 -0.123819 -0.031042 4.35151 6.03740 19.76390 0.143333 0.013194 0.082628 4.19332 2.30261 22.70396 -0.074743 -0.123819 -0.031042 1.82862 9.84575 20.10566 0.138554 0.002844 -0.045789 1.93008 8.00768 22.42700 0.057982 0.056645 -0.092624 5.43386 4.89546 20.10566 0.138554 0.002844 -0.045789 5.53531 3.05739 22.42700 0.057982 0.056645 -0.092624 0.77513 4.80533 20.20007 -0.041835 -0.005983 0.009940 1.11874 2.86522 22.34370 0.006759 -0.001502 0.036256 4.38037 -0.14496 20.20007 -0.041835 -0.005983 0.009940 4.72398 7.81551 22.34370 0.006759 -0.001502 0.036256 1.57862 6.14137 20.54874 0.004164 -0.054109 -0.116279 1.68124 1.71800 21.43493 0.075664 0.070829 0.007854 5.18386 1.19107 20.54874 0.004164 -0.054109 -0.116279 5.28648 6.66829 21.43493 0.075664 0.070829 0.007854 2.39687 5.06031 23.61526 0.177679 0.011941 -0.040482 2.36454 2.68315 19.00344 0.198686 0.085897 0.074740 6.00210 0.11001 23.61526 0.177679 0.011941 -0.040482 5.96977 7.63344 19.00344 0.198686 0.085897 0.074740 0.36320 0.19364 23.58283 -0.117385 -0.032088 0.017460 0.39134 7.70363 18.90355 -0.019732 0.015784 -0.029681 3.96843 5.14394 23.58283 -0.117385 -0.032088 0.017460 3.99658 2.75334 18.90355 -0.019732 0.015784 -0.029681 ----------------------------------------------------------------------------------- total drift: 0.002997 0.000463 0.007790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2632836444 eV energy without entropy= -502.2177066310 energy(sigma->0) = -502.24049514 d Force = 0.3802711E-01[ 0.326E-01, 0.435E-01] d Energy = 0.3810275E-01-0.756E-04 d Force = 0.4430659E+01[ 0.463E+01, 0.424E+01] d Ewald = 0.4430909E+01-0.251E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038103 1 .order -0.038027 -0.043467 -0.032588 (g-gl).g = 0.284E+00 g.g = 0.272E+00 gl.gl = 0.177E+00 g(Force) = 0.272E+00 g(Stress)= 0.000E+00 ortho =-0.708E-05 gamma = 1.60475 trial = 0.15973 opt step = 0.57565 (harmonic = 0.63819) maximal distance =0.04169805 next E = -502.307048 (d E = -0.08187) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3986369E-01 (-0.5130051E+01) number of electron 319.9999980 magnetization augmentation part 24.2460416 magnetization free energy = -0.497167658981E+03 energy without entropy= -0.497123191853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9026816E-01 (-0.1000825E+00) number of electron 319.9999980 magnetization augmentation part 24.2838376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 free energy = -0.497257927144E+03 energy without entropy= -0.497223254104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1123412E+00 (-0.3930562E-02) number of electron 319.9999980 magnetization augmentation part 24.0249927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5298 0.9617 0.0980 free energy = -0.497370268338E+03 energy without entropy= -0.497316467924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1168903E+00 (-0.2226922E-01) number of electron 319.9999980 magnetization augmentation part 24.2809214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7842 1.3788 0.8947 0.0792 free energy = -0.497253378058E+03 energy without entropy= -0.497221790170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.3191928E-01 (-0.2306444E-01) number of electron 319.9999980 magnetization augmentation part 24.2269379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 2.1552 0.9218 0.0779 0.1852 free energy = -0.497285297335E+03 energy without entropy= -0.497243888221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3300808E-01 (-0.1462846E-02) number of electron 319.9999980 magnetization augmentation part 24.2705712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 2.2989 0.8819 0.8819 0.0779 0.2151 free energy = -0.497252289256E+03 energy without entropy= -0.497217851394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7311540E-04 (-0.2546815E-02) number of electron 319.9999980 magnetization augmentation part 24.2342685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 2.3752 0.9329 0.9329 0.6013 0.0779 0.2343 free energy = -0.497252362371E+03 energy without entropy= -0.497205474070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1040978E-02 (-0.5411326E-02) number of electron 319.9999980 magnetization augmentation part 24.2702571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 2.3741 1.0728 1.0728 0.7224 0.0779 0.2728 0.2728 free energy = -0.497253403350E+03 energy without entropy= -0.497219004234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2644609E-02 (-0.2682707E-03) number of electron 319.9999980 magnetization augmentation part 24.2548671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.5268 1.3372 1.2138 0.8293 0.8293 0.0779 0.2762 0.2762 free energy = -0.497250758740E+03 energy without entropy= -0.497209001728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2304340E-03 (-0.2212719E-03) number of electron 319.9999980 magnetization augmentation part 24.2421773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 2.6457 1.2529 1.2529 1.0994 1.0994 0.6963 0.0779 0.2983 0.2745 free energy = -0.497250989174E+03 energy without entropy= -0.497205021716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2095711E-03 (-0.1831570E-04) number of electron 319.9999980 magnetization augmentation part 24.2479260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 2.6708 1.5291 1.2499 1.2499 1.0466 0.6971 0.6971 0.0779 0.2838 0.2838 free energy = -0.497250779603E+03 energy without entropy= -0.497206567984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2698969E-04 (-0.3908664E-05) number of electron 319.9999980 magnetization augmentation part 24.2483056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 2.9302 2.0504 1.3678 1.3678 0.9191 0.9191 0.8364 0.8364 0.0779 0.2894 0.2798 free energy = -0.497250752613E+03 energy without entropy= -0.497206660723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7802781E-05 (-0.1417670E-05) number of electron 319.9999980 magnetization augmentation part 24.2483056 magnetization free energy = -0.497250744811E+03 energy without entropy= -0.497206954541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2669 2 -41.2669 3 -44.4048 4 -44.4048 5 -99.3324 6 -96.2243 7 -99.3324 8 -96.2255 9 -79.1762 10 -76.0100 11 -79.1762 12 -76.0084 13 -79.2573 14 -75.7271 15 -79.2574 16 -75.7290 17 -78.6531 18 -76.3051 19 -78.6531 20 -76.3056 21 -78.9153 22 -76.1811 23 -78.9154 24 -76.1825 25 -78.1513 26 -76.9377 27 -78.1512 28 -76.9377 29 -78.1253 30 -76.6652 31 -78.1254 32 -76.6654 33 -77.3157 34 -77.4162 35 -77.3157 36 -77.4162 37 -80.2122 38 -81.5659 39 -80.2122 40 -81.5659 41 -80.0460 42 -80.8307 43 -80.0460 44 -80.8307 45 -81.5667 46 -79.4895 47 -81.5667 48 -79.4894 49 -42.0869 50 -39.9360 51 -42.0869 52 -39.9355 53 -41.8673 54 -40.0508 55 -41.8673 56 -40.0509 57 -41.7986 58 -39.8677 59 -41.7986 60 -39.8677 61 -41.9006 62 -39.9943 63 -41.9006 64 -39.9949 65 -41.2402 66 -39.9953 67 -41.2402 68 -39.9957 69 -40.0982 70 -41.1442 71 -40.0981 72 -41.1442 73 -42.9740 74 -45.2216 75 -42.9739 76 -45.2216 77 -43.0514 78 -45.4134 79 -43.0515 80 -45.4134 81 -42.6270 82 -44.8962 83 -42.6270 84 -44.8962 85 -43.8288 86 -43.6599 87 -43.8288 88 -43.6599 89 -45.3458 90 -42.7181 91 -45.3458 92 -42.7181 93 -45.3016 94 -42.6503 95 -45.3016 96 -42.6503 E-fermi : -2.1204 XC(G=0): -4.4006 alpha+bet : -3.1374 Fermi energy: -2.1203864470 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6945 2.00000 2 -27.6797 2.00000 3 -26.3128 2.00000 4 -26.2727 2.00000 5 -26.1559 2.00000 6 -26.1218 2.00000 7 -25.4885 2.00000 8 -25.4829 2.00000 9 -24.8484 2.00000 10 -24.7495 2.00000 11 -24.6363 2.00000 12 -24.6220 2.00000 13 -24.6078 2.00000 14 -24.5801 2.00000 15 -24.0975 2.00000 16 -24.0892 2.00000 17 -23.6337 2.00000 18 -23.6252 2.00000 19 -23.5155 2.00000 20 -23.4607 2.00000 21 -23.4452 2.00000 22 -23.3630 2.00000 23 -22.9174 2.00000 24 -22.8595 2.00000 25 -22.7913 2.00000 26 -22.7814 2.00000 27 -22.0765 2.00000 28 -22.0553 2.00000 29 -21.8949 2.00000 30 -21.8844 2.00000 31 -21.5715 2.00000 32 -21.4727 2.00000 33 -21.3140 2.00000 34 -21.2563 2.00000 35 -20.5733 2.00000 36 -20.5320 2.00000 37 -20.4755 2.00000 38 -20.4630 2.00000 39 -20.3036 2.00000 40 -20.2282 2.00000 41 -14.2709 2.00000 42 -14.1868 2.00000 43 -14.1065 2.00000 44 -14.0762 2.00000 45 -14.0690 2.00000 46 -13.8313 2.00000 47 -13.2335 2.00000 48 -13.2248 2.00000 49 -12.9932 2.00000 50 -12.7597 2.00000 51 -12.6094 2.00000 52 -12.4548 2.00000 53 -12.3336 2.00000 54 -12.1869 2.00000 55 -11.6020 2.00000 56 -11.4182 2.00000 57 -11.2558 2.00000 58 -11.1891 2.00000 59 -11.0878 2.00000 60 -10.9948 2.00000 61 -10.9265 2.00000 62 -10.8913 2.00000 63 -10.8207 2.00000 64 -10.7501 2.00000 65 -10.7035 2.00000 66 -10.5912 2.00000 67 -10.5785 2.00000 68 -10.3999 2.00000 69 -10.2909 2.00000 70 -10.2192 2.00000 71 -10.0714 2.00000 72 -10.0313 2.00000 73 -9.9190 2.00000 74 -9.9117 2.00000 75 -9.8346 2.00000 76 -9.7701 2.00000 77 -9.5242 2.00000 78 -9.5147 2.00000 79 -9.4976 2.00000 80 -9.4392 2.00000 81 -9.4343 2.00000 82 -9.3715 2.00000 83 -9.1877 2.00000 84 -9.0574 2.00000 85 -9.0016 2.00000 86 -8.8030 2.00000 87 -8.7219 2.00000 88 -8.6898 2.00000 89 -8.3276 2.00000 90 -8.3217 2.00000 91 -8.1355 2.00000 92 -8.1055 2.00000 93 -8.0778 2.00000 94 -8.0564 2.00000 95 -8.0099 2.00000 96 -7.9077 2.00000 97 -7.8257 2.00000 98 -7.7606 2.00000 99 -7.7525 2.00000 100 -7.7111 2.00000 101 -7.5229 2.00000 102 -7.4975 2.00000 103 -7.4761 2.00000 104 -7.4187 2.00000 105 -7.4126 2.00000 106 -7.4023 2.00000 107 -7.3214 2.00000 108 -7.2859 2.00000 109 -7.2025 2.00000 110 -7.1148 2.00000 111 -7.0444 2.00000 112 -7.0397 2.00000 113 -7.0230 2.00000 114 -6.9657 2.00000 115 -6.9026 2.00000 116 -6.8925 2.00000 117 -6.8563 2.00000 118 -6.8184 2.00000 119 -6.6714 2.00000 120 -6.5827 2.00000 121 -6.5054 2.00000 122 -6.4837 2.00000 123 -6.4626 2.00000 124 -6.4357 2.00000 125 -6.1190 2.00000 126 -6.0255 2.00000 127 -5.5292 2.00000 128 -5.5074 2.00000 129 -5.3557 2.00000 130 -5.3254 2.00000 131 -5.2636 2.00000 132 -5.2447 2.00000 133 -5.1504 2.00000 134 -5.0859 2.00000 135 -5.0423 2.00000 136 -5.0118 2.00000 137 -4.8931 2.00000 138 -4.7434 2.00000 139 -4.6944 2.00000 140 -4.5549 2.00000 141 -4.5282 2.00000 142 -4.4635 2.00000 143 -4.4051 2.00000 144 -4.3198 2.00000 145 -4.2168 2.00000 146 -4.1580 2.00000 147 -4.0966 2.00000 148 -4.0563 2.00000 149 -3.9937 2.00000 150 -3.9802 2.00000 151 -3.8933 2.00000 152 -3.8883 2.00000 153 -3.5526 2.00000 154 -3.5045 2.00000 155 -2.6200 2.00000 156 -2.5329 2.00000 157 -2.4720 2.00000 158 -2.3730 2.00000 159 -2.3107 2.00000 160 -2.1618 1.75862 161 -2.1461 1.53279 162 -1.2395 0.00000 163 -0.9029 0.00000 164 -0.2440 0.00000 165 0.2311 0.00000 166 0.6202 0.00000 167 0.9239 0.00000 168 1.1790 0.00000 169 1.2627 0.00000 170 1.4793 0.00000 171 1.4987 0.00000 172 1.9865 0.00000 173 2.1720 0.00000 174 2.3417 0.00000 175 2.3771 0.00000 176 2.5561 0.00000 177 2.6172 0.00000 178 2.7078 0.00000 179 3.0049 0.00000 180 3.0083 0.00000 181 3.1571 0.00000 182 3.1710 0.00000 183 3.2003 0.00000 184 3.4373 0.00000 185 3.4646 0.00000 186 3.6488 0.00000 187 3.6494 0.00000 188 3.7125 0.00000 189 3.8962 0.00000 190 3.9019 0.00000 191 3.9891 0.00000 192 4.0454 0.00000 193 4.0709 0.00000 194 4.1332 0.00000 195 4.2419 0.00000 196 4.2895 0.00000 197 4.3494 0.00000 198 4.3611 0.00000 199 4.4657 0.00000 200 4.4847 0.00000 201 4.5649 0.00000 202 4.6508 0.00000 203 4.7272 0.00000 204 4.9195 0.00000 205 4.9450 0.00000 206 4.9996 0.00000 207 5.0319 0.00000 208 5.0845 0.00000 209 5.1960 0.00000 210 5.2451 0.00000 211 5.2928 0.00000 212 5.3490 0.00000 213 5.4641 0.00000 214 5.5235 0.00000 215 5.5356 0.00000 216 5.5607 0.00000 217 5.6107 0.00000 218 5.6367 0.00000 219 5.7061 0.00000 220 5.7161 0.00000 221 5.7990 0.00000 222 5.8712 0.00000 223 5.9611 0.00000 224 6.0385 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.6884 2.00000 2 -27.6810 2.00000 3 -26.3028 2.00000 4 -26.2828 2.00000 5 -26.1466 2.00000 6 -26.1296 2.00000 7 -25.4885 2.00000 8 -25.4857 2.00000 9 -24.8107 2.00000 10 -24.7524 2.00000 11 -24.6337 2.00000 12 -24.6325 2.00000 13 -24.6253 2.00000 14 -24.6133 2.00000 15 -24.1489 2.00000 16 -24.1465 2.00000 17 -23.6069 2.00000 18 -23.6009 2.00000 19 -23.4851 2.00000 20 -23.4569 2.00000 21 -23.3837 2.00000 22 -23.3455 2.00000 23 -22.9351 2.00000 24 -22.9098 2.00000 25 -22.7629 2.00000 26 -22.7531 2.00000 27 -22.0688 2.00000 28 -22.0573 2.00000 29 -21.9033 2.00000 30 -21.8970 2.00000 31 -21.5383 2.00000 32 -21.4859 2.00000 33 -21.3026 2.00000 34 -21.2777 2.00000 35 -20.5562 2.00000 36 -20.5343 2.00000 37 -20.4840 2.00000 38 -20.4789 2.00000 39 -20.2776 2.00000 40 -20.2403 2.00000 41 -14.2673 2.00000 42 -14.1763 2.00000 43 -14.1345 2.00000 44 -14.1083 2.00000 45 -14.0648 2.00000 46 -14.0451 2.00000 47 -13.2350 2.00000 48 -13.2329 2.00000 49 -12.9620 2.00000 50 -12.8287 2.00000 51 -12.6875 2.00000 52 -12.5615 2.00000 53 -12.2040 2.00000 54 -11.9221 2.00000 55 -11.5205 2.00000 56 -11.3929 2.00000 57 -11.3219 2.00000 58 -11.3166 2.00000 59 -11.0460 2.00000 60 -11.0161 2.00000 61 -10.8389 2.00000 62 -10.8043 2.00000 63 -10.7775 2.00000 64 -10.6802 2.00000 65 -10.6064 2.00000 66 -10.5866 2.00000 67 -10.5318 2.00000 68 -10.4647 2.00000 69 -10.2715 2.00000 70 -10.2581 2.00000 71 -10.0907 2.00000 72 -10.0135 2.00000 73 -9.8452 2.00000 74 -9.8270 2.00000 75 -9.7697 2.00000 76 -9.7048 2.00000 77 -9.6708 2.00000 78 -9.5766 2.00000 79 -9.5129 2.00000 80 -9.4578 2.00000 81 -9.4047 2.00000 82 -9.3021 2.00000 83 -9.1459 2.00000 84 -9.0535 2.00000 85 -9.0385 2.00000 86 -8.9292 2.00000 87 -8.7176 2.00000 88 -8.7045 2.00000 89 -8.3584 2.00000 90 -8.3332 2.00000 91 -8.1091 2.00000 92 -8.0820 2.00000 93 -8.0653 2.00000 94 -8.0631 2.00000 95 -8.0252 2.00000 96 -7.9122 2.00000 97 -7.8550 2.00000 98 -7.8116 2.00000 99 -7.7533 2.00000 100 -7.7109 2.00000 101 -7.6247 2.00000 102 -7.5685 2.00000 103 -7.4637 2.00000 104 -7.4277 2.00000 105 -7.4272 2.00000 106 -7.4039 2.00000 107 -7.3000 2.00000 108 -7.2429 2.00000 109 -7.1525 2.00000 110 -7.1440 2.00000 111 -7.0936 2.00000 112 -7.0502 2.00000 113 -6.9809 2.00000 114 -6.9754 2.00000 115 -6.9294 2.00000 116 -6.9020 2.00000 117 -6.8069 2.00000 118 -6.7618 2.00000 119 -6.6284 2.00000 120 -6.5848 2.00000 121 -6.5276 2.00000 122 -6.5076 2.00000 123 -6.4618 2.00000 124 -6.4506 2.00000 125 -6.0858 2.00000 126 -6.0252 2.00000 127 -5.6408 2.00000 128 -5.6367 2.00000 129 -5.4263 2.00000 130 -5.3866 2.00000 131 -5.2605 2.00000 132 -5.2337 2.00000 133 -5.1844 2.00000 134 -5.1127 2.00000 135 -5.0181 2.00000 136 -4.9581 2.00000 137 -4.8395 2.00000 138 -4.8073 2.00000 139 -4.7053 2.00000 140 -4.6594 2.00000 141 -4.5037 2.00000 142 -4.4491 2.00000 143 -4.3554 2.00000 144 -4.3543 2.00000 145 -4.1735 2.00000 146 -4.1554 2.00000 147 -4.0875 2.00000 148 -4.0709 2.00000 149 -3.9734 2.00000 150 -3.9621 2.00000 151 -3.8980 2.00000 152 -3.8930 2.00000 153 -3.5400 2.00000 154 -3.5125 2.00000 155 -2.5969 2.00000 156 -2.5528 2.00000 157 -2.3524 2.00000 158 -2.3218 2.00000 159 -2.1643 1.78585 160 -2.1562 1.68845 161 -2.0950 0.47195 162 -1.2021 0.00000 163 -0.8611 0.00000 164 -0.3461 0.00000 165 -0.1984 0.00000 166 0.3842 0.00000 167 0.5674 0.00000 168 1.1614 0.00000 169 1.4621 0.00000 170 1.7097 0.00000 171 1.9409 0.00000 172 1.9889 0.00000 173 2.3482 0.00000 174 2.4962 0.00000 175 2.5040 0.00000 176 2.7007 0.00000 177 2.8084 0.00000 178 2.8236 0.00000 179 2.9492 0.00000 180 3.0379 0.00000 181 3.1501 0.00000 182 3.1802 0.00000 183 3.4320 0.00000 184 3.4437 0.00000 185 3.5670 0.00000 186 3.6310 0.00000 187 3.6862 0.00000 188 3.7406 0.00000 189 3.8188 0.00000 190 3.8348 0.00000 191 3.9589 0.00000 192 3.9601 0.00000 193 4.0319 0.00000 194 4.1124 0.00000 195 4.1653 0.00000 196 4.2022 0.00000 197 4.3356 0.00000 198 4.3872 0.00000 199 4.4430 0.00000 200 4.5161 0.00000 201 4.5645 0.00000 202 4.5885 0.00000 203 4.6475 0.00000 204 4.7057 0.00000 205 4.7777 0.00000 206 4.7945 0.00000 207 4.9891 0.00000 208 5.0863 0.00000 209 5.1437 0.00000 210 5.1612 0.00000 211 5.2806 0.00000 212 5.2833 0.00000 213 5.3608 0.00000 214 5.4326 0.00000 215 5.5261 0.00000 216 5.5452 0.00000 217 5.6029 0.00000 218 5.6103 0.00000 219 5.6989 0.00000 220 5.7322 0.00000 221 5.8092 0.00000 222 5.8710 0.00000 223 5.9160 0.00000 224 6.0394 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.6871 2.00000 2 -27.6871 2.00000 3 -26.2949 2.00000 4 -26.2949 2.00000 5 -26.1367 2.00000 6 -26.1367 2.00000 7 -25.4858 2.00000 8 -25.4858 2.00000 9 -24.8023 2.00000 10 -24.8023 2.00000 11 -24.6299 2.00000 12 -24.6285 2.00000 13 -24.5907 2.00000 14 -24.5907 2.00000 15 -24.0937 2.00000 16 -24.0936 2.00000 17 -23.6256 2.00000 18 -23.6256 2.00000 19 -23.5155 2.00000 20 -23.5155 2.00000 21 -23.3781 2.00000 22 -23.3781 2.00000 23 -22.8904 2.00000 24 -22.8904 2.00000 25 -22.7864 2.00000 26 -22.7864 2.00000 27 -22.0669 2.00000 28 -22.0668 2.00000 29 -21.8895 2.00000 30 -21.8894 2.00000 31 -21.5209 2.00000 32 -21.5208 2.00000 33 -21.2884 2.00000 34 -21.2881 2.00000 35 -20.5501 2.00000 36 -20.5486 2.00000 37 -20.4709 2.00000 38 -20.4695 2.00000 39 -20.2659 2.00000 40 -20.2652 2.00000 41 -14.2036 2.00000 42 -14.2036 2.00000 43 -14.0776 2.00000 44 -14.0776 2.00000 45 -14.0187 2.00000 46 -14.0187 2.00000 47 -13.2221 2.00000 48 -13.2221 2.00000 49 -12.8446 2.00000 50 -12.8446 2.00000 51 -12.4899 2.00000 52 -12.4899 2.00000 53 -12.3362 2.00000 54 -12.3362 2.00000 55 -11.4547 2.00000 56 -11.4547 2.00000 57 -11.2268 2.00000 58 -11.2268 2.00000 59 -11.0999 2.00000 60 -11.0999 2.00000 61 -10.9215 2.00000 62 -10.9215 2.00000 63 -10.7408 2.00000 64 -10.7400 2.00000 65 -10.6523 2.00000 66 -10.6523 2.00000 67 -10.4510 2.00000 68 -10.4510 2.00000 69 -10.2865 2.00000 70 -10.2865 2.00000 71 -10.1536 2.00000 72 -10.1535 2.00000 73 -9.8753 2.00000 74 -9.8752 2.00000 75 -9.6451 2.00000 76 -9.6451 2.00000 77 -9.6005 2.00000 78 -9.6004 2.00000 79 -9.4743 2.00000 80 -9.4742 2.00000 81 -9.3870 2.00000 82 -9.3870 2.00000 83 -9.0917 2.00000 84 -9.0916 2.00000 85 -9.0293 2.00000 86 -9.0293 2.00000 87 -8.7047 2.00000 88 -8.7047 2.00000 89 -8.3139 2.00000 90 -8.3138 2.00000 91 -8.0645 2.00000 92 -8.0644 2.00000 93 -7.9993 2.00000 94 -7.9989 2.00000 95 -7.9078 2.00000 96 -7.9077 2.00000 97 -7.7801 2.00000 98 -7.7801 2.00000 99 -7.7478 2.00000 100 -7.7478 2.00000 101 -7.6130 2.00000 102 -7.6123 2.00000 103 -7.4669 2.00000 104 -7.4669 2.00000 105 -7.3753 2.00000 106 -7.3753 2.00000 107 -7.2898 2.00000 108 -7.2898 2.00000 109 -7.2173 2.00000 110 -7.2171 2.00000 111 -7.0827 2.00000 112 -7.0822 2.00000 113 -7.0118 2.00000 114 -7.0118 2.00000 115 -6.8944 2.00000 116 -6.8942 2.00000 117 -6.7798 2.00000 118 -6.7796 2.00000 119 -6.6469 2.00000 120 -6.6467 2.00000 121 -6.4889 2.00000 122 -6.4889 2.00000 123 -6.4079 2.00000 124 -6.4077 2.00000 125 -6.0859 2.00000 126 -6.0858 2.00000 127 -5.5207 2.00000 128 -5.5207 2.00000 129 -5.3446 2.00000 130 -5.3446 2.00000 131 -5.2469 2.00000 132 -5.2469 2.00000 133 -5.1181 2.00000 134 -5.1180 2.00000 135 -5.0651 2.00000 136 -5.0650 2.00000 137 -4.7454 2.00000 138 -4.7453 2.00000 139 -4.6164 2.00000 140 -4.6162 2.00000 141 -4.5118 2.00000 142 -4.5111 2.00000 143 -4.4068 2.00000 144 -4.4062 2.00000 145 -4.1838 2.00000 146 -4.1838 2.00000 147 -4.0739 2.00000 148 -4.0729 2.00000 149 -3.9679 2.00000 150 -3.9666 2.00000 151 -3.9081 2.00000 152 -3.9071 2.00000 153 -3.5277 2.00000 154 -3.5275 2.00000 155 -2.5735 2.00000 156 -2.5725 2.00000 157 -2.3429 2.00000 158 -2.3417 2.00000 159 -2.1570 1.69990 160 -2.1553 1.67719 161 -2.0798 0.25042 162 -2.0798 0.25041 163 -0.1689 0.00000 164 -0.1689 0.00000 165 0.4968 0.00000 166 0.4968 0.00000 167 0.8769 0.00000 168 0.8769 0.00000 169 1.1736 0.00000 170 1.1736 0.00000 171 1.5380 0.00000 172 1.5380 0.00000 173 2.3317 0.00000 174 2.3317 0.00000 175 2.4960 0.00000 176 2.4961 0.00000 177 2.9011 0.00000 178 2.9011 0.00000 179 3.1692 0.00000 180 3.1692 0.00000 181 3.2541 0.00000 182 3.2541 0.00000 183 3.2963 0.00000 184 3.2963 0.00000 185 3.5328 0.00000 186 3.5329 0.00000 187 3.6741 0.00000 188 3.6741 0.00000 189 3.8141 0.00000 190 3.8141 0.00000 191 3.9813 0.00000 192 3.9813 0.00000 193 4.0830 0.00000 194 4.0831 0.00000 195 4.1635 0.00000 196 4.1635 0.00000 197 4.4041 0.00000 198 4.4042 0.00000 199 4.5038 0.00000 200 4.5039 0.00000 201 4.6250 0.00000 202 4.6257 0.00000 203 4.8290 0.00000 204 4.8291 0.00000 205 4.9186 0.00000 206 4.9187 0.00000 207 5.0931 0.00000 208 5.0937 0.00000 209 5.1931 0.00000 210 5.1932 0.00000 211 5.3387 0.00000 212 5.3388 0.00000 213 5.3799 0.00000 214 5.3800 0.00000 215 5.4249 0.00000 216 5.4251 0.00000 217 5.5209 0.00000 218 5.5209 0.00000 219 5.7243 0.00000 220 5.7246 0.00000 221 5.7871 0.00000 222 5.7874 0.00000 223 5.8652 0.00000 224 5.8658 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.6873 2.00000 2 -27.6820 2.00000 3 -26.3025 2.00000 4 -26.2824 2.00000 5 -26.1517 2.00000 6 -26.1254 2.00000 7 -25.4880 2.00000 8 -25.4867 2.00000 9 -24.8119 2.00000 10 -24.7508 2.00000 11 -24.6315 2.00000 12 -24.6296 2.00000 13 -24.6282 2.00000 14 -24.6129 2.00000 15 -24.1591 2.00000 16 -24.1383 2.00000 17 -23.6126 2.00000 18 -23.5933 2.00000 19 -23.4953 2.00000 20 -23.4605 2.00000 21 -23.3674 2.00000 22 -23.3502 2.00000 23 -22.9235 2.00000 24 -22.9210 2.00000 25 -22.7604 2.00000 26 -22.7564 2.00000 27 -22.0657 2.00000 28 -22.0603 2.00000 29 -21.9070 2.00000 30 -21.8963 2.00000 31 -21.5267 2.00000 32 -21.4871 2.00000 33 -21.3171 2.00000 34 -21.2710 2.00000 35 -20.5593 2.00000 36 -20.5335 2.00000 37 -20.4910 2.00000 38 -20.4659 2.00000 39 -20.2887 2.00000 40 -20.2325 2.00000 41 -14.2839 2.00000 42 -14.1770 2.00000 43 -14.1379 2.00000 44 -14.0968 2.00000 45 -14.0741 2.00000 46 -14.0223 2.00000 47 -13.2515 2.00000 48 -13.2183 2.00000 49 -12.9349 2.00000 50 -12.8600 2.00000 51 -12.6512 2.00000 52 -12.6167 2.00000 53 -12.2016 2.00000 54 -11.8972 2.00000 55 -11.4282 2.00000 56 -11.4076 2.00000 57 -11.2970 2.00000 58 -11.2471 2.00000 59 -11.2334 2.00000 60 -11.0843 2.00000 61 -10.8662 2.00000 62 -10.8086 2.00000 63 -10.7833 2.00000 64 -10.7047 2.00000 65 -10.6294 2.00000 66 -10.5180 2.00000 67 -10.4966 2.00000 68 -10.3554 2.00000 69 -10.3342 2.00000 70 -10.1878 2.00000 71 -10.1352 2.00000 72 -10.0481 2.00000 73 -9.8523 2.00000 74 -9.8257 2.00000 75 -9.7847 2.00000 76 -9.6545 2.00000 77 -9.6308 2.00000 78 -9.5604 2.00000 79 -9.5075 2.00000 80 -9.3980 2.00000 81 -9.3732 2.00000 82 -9.3181 2.00000 83 -9.1808 2.00000 84 -9.0965 2.00000 85 -9.0762 2.00000 86 -9.0734 2.00000 87 -8.7557 2.00000 88 -8.6566 2.00000 89 -8.3668 2.00000 90 -8.3023 2.00000 91 -8.0770 2.00000 92 -8.0739 2.00000 93 -8.0107 2.00000 94 -8.0044 2.00000 95 -7.9520 2.00000 96 -7.9362 2.00000 97 -7.8414 2.00000 98 -7.8094 2.00000 99 -7.7481 2.00000 100 -7.7239 2.00000 101 -7.5830 2.00000 102 -7.5613 2.00000 103 -7.5224 2.00000 104 -7.5153 2.00000 105 -7.4193 2.00000 106 -7.3953 2.00000 107 -7.3016 2.00000 108 -7.2123 2.00000 109 -7.1833 2.00000 110 -7.1616 2.00000 111 -7.1036 2.00000 112 -7.0693 2.00000 113 -7.0001 2.00000 114 -6.9945 2.00000 115 -6.9475 2.00000 116 -6.9063 2.00000 117 -6.7984 2.00000 118 -6.7308 2.00000 119 -6.6709 2.00000 120 -6.6631 2.00000 121 -6.5182 2.00000 122 -6.5139 2.00000 123 -6.3858 2.00000 124 -6.3456 2.00000 125 -6.0915 2.00000 126 -6.0846 2.00000 127 -5.6470 2.00000 128 -5.6315 2.00000 129 -5.4039 2.00000 130 -5.3840 2.00000 131 -5.2817 2.00000 132 -5.2450 2.00000 133 -5.1667 2.00000 134 -5.0918 2.00000 135 -5.0079 2.00000 136 -4.9731 2.00000 137 -4.8458 2.00000 138 -4.8125 2.00000 139 -4.7247 2.00000 140 -4.5693 2.00000 141 -4.5194 2.00000 142 -4.4731 2.00000 143 -4.3933 2.00000 144 -4.3518 2.00000 145 -4.1725 2.00000 146 -4.1551 2.00000 147 -4.0818 2.00000 148 -4.0574 2.00000 149 -3.9827 2.00000 150 -3.9553 2.00000 151 -3.9086 2.00000 152 -3.8964 2.00000 153 -3.5348 2.00000 154 -3.5127 2.00000 155 -2.6098 2.00000 156 -2.5488 2.00000 157 -2.3408 2.00000 158 -2.3246 2.00000 159 -2.1628 1.76991 160 -2.1570 1.69918 161 -1.7459 0.00000 162 -1.7298 0.00000 163 -0.7753 0.00000 164 -0.6947 0.00000 165 0.3083 0.00000 166 0.3691 0.00000 167 1.0892 0.00000 168 1.1076 0.00000 169 1.6227 0.00000 170 1.6788 0.00000 171 1.8041 0.00000 172 1.8205 0.00000 173 2.0882 0.00000 174 2.1811 0.00000 175 2.4631 0.00000 176 2.5649 0.00000 177 2.6568 0.00000 178 2.7371 0.00000 179 2.8847 0.00000 180 2.9553 0.00000 181 3.2629 0.00000 182 3.2981 0.00000 183 3.4188 0.00000 184 3.4753 0.00000 185 3.5828 0.00000 186 3.6585 0.00000 187 3.7338 0.00000 188 3.7574 0.00000 189 3.7942 0.00000 190 3.8479 0.00000 191 3.9237 0.00000 192 3.9966 0.00000 193 4.0658 0.00000 194 4.0758 0.00000 195 4.2449 0.00000 196 4.3465 0.00000 197 4.3783 0.00000 198 4.4235 0.00000 199 4.5337 0.00000 200 4.5625 0.00000 201 4.5929 0.00000 202 4.6799 0.00000 203 4.7350 0.00000 204 4.7556 0.00000 205 4.8415 0.00000 206 4.9685 0.00000 207 5.0519 0.00000 208 5.0756 0.00000 209 5.1910 0.00000 210 5.2310 0.00000 211 5.2755 0.00000 212 5.3211 0.00000 213 5.3631 0.00000 214 5.3677 0.00000 215 5.4676 0.00000 216 5.5609 0.00000 217 5.5919 0.00000 218 5.6349 0.00000 219 5.6527 0.00000 220 5.7143 0.00000 221 5.8090 0.00000 222 5.8142 0.00000 223 5.9128 0.00000 224 5.9522 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.001 -0.001 0.001 0.003 -0.001 9.673 30.913 0.002 0.006 -0.002 0.003 0.013 -0.004 0.000 0.002 6.934 0.001 -0.001 10.361 0.002 -0.001 0.001 0.006 0.001 6.935 0.001 0.002 10.363 0.001 -0.001 -0.002 -0.001 0.001 6.934 -0.001 0.001 10.361 0.001 0.003 10.361 0.002 -0.001 14.569 0.003 -0.002 0.003 0.013 0.002 10.363 0.001 0.003 14.571 0.002 -0.001 -0.004 -0.001 0.001 10.361 -0.002 0.002 14.567 -0.000 -0.001 -0.001 0.000 0.002 -0.001 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.002 -0.001 0.004 0.000 -0.001 0.005 0.000 0.001 0.002 0.000 -0.002 0.006 0.000 -0.002 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.905 -0.044 -0.003 -0.028 0.006 0.000 0.003 -0.002 0.004 0.000 -0.011 -0.009 0.008 -0.044 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.003 -0.000 0.104 -0.001 0.002 -0.011 0.000 -0.000 -0.005 0.002 0.000 -0.002 -0.004 -0.028 0.001 -0.001 0.099 -0.005 0.000 -0.011 0.001 -0.002 -0.000 0.004 0.010 -0.011 0.006 -0.001 0.002 -0.005 0.113 -0.000 0.001 -0.012 -0.005 -0.002 0.006 -0.019 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.004 -0.000 -0.005 -0.002 -0.005 0.001 0.000 0.000 0.017 0.006 0.003 0.009 0.013 0.000 -0.000 0.002 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.013 0.003 0.004 0.013 -0.011 0.000 0.000 0.004 0.006 0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 -0.009 0.001 -0.002 0.010 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.011 0.042 -0.003 0.008 -0.000 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.011 -0.003 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289580 Edisp (eV): -5.05825 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78455.25423 78157.79540-84788.19475 -130.24633 844.83656 328.59200 Hartree 83164.10630 83329.78300-77351.13072 -110.89759 449.88611 205.22005 E(xc) -1467.44281 -1470.74189 -1471.63429 -0.23096 2.25731 0.66353 Local ************************157807.70689 246.38202 -1205.33988 -505.93669 n-local -842.57502 -840.98442 -849.70006 1.46476 4.11561 0.24536 augment 202.60248 214.69154 217.72935 -0.49599 -5.90505 -1.76874 Kinetic 6001.88860 6171.54222 6223.99786 -7.23815 -88.62623 -24.93638 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.28440 -6.91346 -5.93859 -0.01714 0.25479 0.01308 ------------------------------------------------------------------------------------- Total 1.34923 -1.88381 -4.42567 -1.27939 1.47922 2.09220 in kB 1.16466 -1.62611 -3.82025 -1.10437 1.27686 1.80599 external pressure = -1.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+01 -.381E+01 0.150E+03 -.864E+00 0.362E+01 -.151E+03 -.247E+00 0.102E+00 0.941E+00 -.226E-02 0.924E-02 -.157E-01 0.109E+01 -.379E+01 0.150E+03 -.864E+00 0.362E+01 -.151E+03 -.247E+00 0.102E+00 0.941E+00 0.213E-02 -.104E-01 -.191E-01 0.779E+00 -.528E+01 -.272E+03 -.102E+01 0.530E+01 0.270E+03 0.167E+00 -.112E+00 0.207E+01 -.119E-03 0.268E-03 -.168E-01 0.779E+00 -.527E+01 -.272E+03 -.102E+01 0.530E+01 0.270E+03 0.167E+00 -.112E+00 0.207E+01 -.764E-04 -.147E-03 -.170E-01 0.615E+01 -.180E+02 -.270E+03 -.763E+01 0.184E+02 0.265E+03 0.155E+01 -.470E+00 0.514E+01 0.353E-03 0.160E-02 -.546E-01 0.759E+01 0.731E+01 0.100E+04 -.871E+01 -.834E+01 -.101E+04 0.120E+01 0.931E+00 0.566E+01 0.827E-02 0.145E-01 -.931E-01 0.615E+01 -.180E+02 -.270E+03 -.763E+01 0.184E+02 0.265E+03 0.155E+01 -.470E+00 0.514E+01 -.728E-03 -.202E-02 -.603E-01 0.760E+01 0.732E+01 0.100E+04 -.871E+01 -.834E+01 -.101E+04 0.120E+01 0.931E+00 0.566E+01 -.410E-02 -.895E-02 0.260E-01 -.148E+03 0.117E+03 -.339E+03 0.178E+03 -.140E+03 0.343E+03 -.296E+02 0.228E+02 -.378E+01 -.123E-03 0.374E-03 -.602E-01 0.206E+03 -.176E+03 0.111E+04 -.237E+03 0.209E+03 -.112E+04 0.310E+02 -.326E+02 0.137E+02 -.323E-01 0.515E-01 -.640E-02 -.148E+03 0.117E+03 -.339E+03 0.178E+03 -.140E+03 0.343E+03 -.296E+02 0.228E+02 -.378E+01 -.178E-03 -.362E-04 -.552E-01 0.206E+03 -.176E+03 0.111E+04 -.237E+03 0.209E+03 -.112E+04 0.310E+02 -.326E+02 0.137E+02 0.556E-01 -.771E-01 -.921E-02 0.151E+02 -.126E+03 -.683E+03 -.181E+02 0.148E+03 0.711E+03 0.304E+01 -.221E+02 -.277E+02 0.372E-03 0.242E-02 -.589E-01 0.280E+01 0.216E+03 0.127E+04 -.275E+01 -.254E+03 -.131E+04 -.346E-01 0.378E+02 0.370E+02 0.201E-02 0.866E-01 0.507E-01 0.151E+02 -.126E+03 -.683E+03 -.181E+02 0.148E+03 0.711E+03 0.304E+01 -.221E+02 -.277E+02 -.290E-04 -.676E-03 -.601E-01 0.280E+01 0.216E+03 0.127E+04 -.275E+01 -.254E+03 -.131E+04 -.346E-01 0.378E+02 0.370E+02 -.237E-05 -.567E-01 -.108E-01 -.415E+02 -.122E+03 0.224E+03 0.495E+02 0.143E+03 -.267E+03 -.801E+01 -.211E+02 0.438E+02 0.152E-02 0.686E-02 -.532E-01 0.677E+02 0.114E+03 0.551E+03 -.742E+02 -.129E+03 -.522E+03 0.638E+01 0.151E+02 -.292E+02 0.208E-01 0.538E-01 -.129E+00 -.415E+02 -.122E+03 0.224E+03 0.495E+02 0.143E+03 -.267E+03 -.801E+01 -.211E+02 0.438E+02 -.111E-02 -.634E-02 -.597E-01 0.677E+02 0.114E+03 0.551E+03 -.742E+02 -.129E+03 -.522E+03 0.638E+01 0.151E+02 -.292E+02 -.114E-01 -.365E-01 0.129E-01 0.197E+03 0.122E+03 -.256E+03 -.233E+03 -.148E+03 0.255E+03 0.367E+02 0.254E+02 0.172E+01 0.212E-03 -.647E-04 -.538E-01 -.268E+03 -.938E+02 0.101E+04 0.307E+03 0.111E+03 -.102E+04 -.388E+02 -.174E+02 0.380E+01 -.658E-01 -.424E-01 -.373E-01 0.197E+03 0.122E+03 -.256E+03 -.233E+03 -.148E+03 0.255E+03 0.367E+02 0.254E+02 0.172E+01 -.938E-03 -.208E-03 -.618E-01 -.268E+03 -.939E+02 0.101E+04 0.307E+03 0.111E+03 -.102E+04 -.388E+02 -.174E+02 0.380E+01 0.350E-01 0.268E-01 -.250E-02 -.931E+01 -.203E+02 0.211E+03 -.124E+02 0.178E+02 -.242E+03 0.217E+02 0.260E+01 0.305E+02 0.256E-02 0.115E-01 -.579E-01 0.344E+02 0.495E+02 0.599E+03 -.307E+02 -.615E+02 -.569E+03 -.361E+01 0.120E+02 -.307E+02 -.195E-01 0.476E-01 -.425E-01 -.930E+01 -.202E+02 0.211E+03 -.124E+02 0.178E+02 -.242E+03 0.217E+02 0.260E+01 0.305E+02 -.234E-02 -.123E-01 -.515E-01 0.344E+02 0.496E+02 0.599E+03 -.307E+02 -.615E+02 -.569E+03 -.361E+01 0.120E+02 -.307E+02 0.258E-01 -.485E-01 -.581E-01 -.327E+02 0.338E+02 0.258E+02 0.710E+02 -.480E+02 -.271E+02 -.383E+02 0.143E+02 0.138E+01 0.211E-02 -.891E-02 -.550E-01 0.437E+02 -.587E+02 0.763E+03 -.699E+02 0.687E+02 -.752E+03 0.265E+02 -.987E+01 -.117E+02 -.164E-01 -.747E-01 -.433E-01 -.327E+02 0.338E+02 0.258E+02 0.710E+02 -.480E+02 -.271E+02 -.383E+02 0.143E+02 0.138E+01 -.229E-02 0.906E-02 -.563E-01 0.437E+02 -.588E+02 0.763E+03 -.699E+02 0.687E+02 -.752E+03 0.265E+02 -.987E+01 -.117E+02 0.177E-01 0.595E-01 -.388E-01 0.524E+02 -.703E+01 0.218E+03 -.812E+02 0.246E+02 -.200E+03 0.292E+02 -.176E+02 -.183E+02 -.243E-02 0.606E-02 -.309E-01 -.446E+02 -.101E+01 0.486E+03 0.305E+02 -.187E+02 -.461E+03 0.143E+02 0.200E+02 -.249E+02 -.207E-01 0.106E-01 -.839E-01 0.524E+02 -.701E+01 0.218E+03 -.812E+02 0.246E+02 -.200E+03 0.292E+02 -.176E+02 -.183E+02 0.364E-02 -.646E-02 -.826E-01 -.447E+02 -.986E+00 0.486E+03 0.305E+02 -.187E+02 -.461E+03 0.143E+02 0.200E+02 -.249E+02 0.122E-01 -.891E-02 -.234E-01 0.200E+02 0.181E+02 -.767E+03 -.299E+02 -.188E+02 0.795E+03 0.970E+01 0.675E+00 -.276E+02 -.410E-03 0.831E-03 -.567E-01 -.457E+02 0.539E+01 -.982E+03 0.321E+02 0.630E+01 0.946E+03 0.136E+02 -.117E+02 0.354E+02 -.737E-02 0.759E-03 -.473E-01 0.200E+02 0.181E+02 -.767E+03 -.299E+02 -.188E+02 0.795E+03 0.970E+01 0.675E+00 -.276E+02 -.477E-03 -.974E-03 -.563E-01 -.457E+02 0.539E+01 -.982E+03 0.321E+02 0.630E+01 0.946E+03 0.136E+02 -.117E+02 0.354E+02 -.739E-02 0.505E-03 -.480E-01 -.372E+01 -.583E+01 -.817E+03 0.148E+02 -.118E+02 0.841E+03 -.111E+02 0.180E+02 -.239E+02 0.119E-02 -.126E-02 -.569E-01 -.869E+01 0.866E+01 -.104E+04 0.454E+02 -.183E+01 0.105E+04 -.368E+02 -.682E+01 -.666E+01 0.483E-02 -.148E-02 -.442E-01 -.372E+01 -.584E+01 -.817E+03 0.148E+02 -.118E+02 0.841E+03 -.111E+02 0.180E+02 -.239E+02 0.107E-02 0.326E-03 -.574E-01 -.869E+01 0.866E+01 -.104E+04 0.454E+02 -.183E+01 0.105E+04 -.368E+02 -.682E+01 -.666E+01 0.478E-02 -.140E-02 -.435E-01 0.777E+01 -.474E+02 -.106E+04 -.937E+01 0.595E+02 0.102E+04 0.163E+01 -.120E+02 0.405E+02 0.206E-02 -.177E-02 -.281E-01 -.174E+02 0.364E+01 -.505E+03 0.197E+02 -.448E+01 0.533E+03 -.228E+01 0.844E+00 -.291E+02 -.105E-03 -.631E-03 -.601E-01 0.777E+01 -.474E+02 -.106E+04 -.937E+01 0.595E+02 0.102E+04 0.163E+01 -.120E+02 0.405E+02 0.205E-02 -.137E-02 -.281E-01 -.174E+02 0.364E+01 -.505E+03 0.197E+02 -.448E+01 0.533E+03 -.228E+01 0.844E+00 -.291E+02 -.526E-03 0.389E-03 -.562E-01 0.505E+00 -.373E+02 -.456E+02 -.188E+01 0.422E+02 0.521E+02 0.143E+01 -.489E+01 -.651E+01 0.174E-03 0.885E-03 -.100E-01 0.463E-01 0.232E+02 0.185E+03 0.209E+01 -.266E+02 -.191E+03 -.220E+01 0.332E+01 0.596E+01 -.685E-02 0.106E-01 -.224E-02 0.506E+00 -.373E+02 -.456E+02 -.188E+01 0.422E+02 0.521E+02 0.143E+01 -.489E+01 -.651E+01 -.160E-03 -.931E-03 -.857E-02 0.255E-01 0.232E+02 0.185E+03 0.209E+01 -.266E+02 -.191E+03 -.220E+01 0.332E+01 0.596E+01 0.112E-01 -.130E-01 -.134E-01 -.626E+02 0.199E+02 0.266E+02 0.699E+02 -.237E+02 -.259E+02 -.732E+01 0.380E+01 -.622E+00 0.617E-03 0.206E-02 -.952E-02 0.336E+02 -.222E+02 0.127E+03 -.383E+02 0.274E+02 -.129E+03 0.455E+01 -.522E+01 0.179E+01 -.236E-02 0.110E-01 -.130E-01 -.626E+02 0.199E+02 0.266E+02 0.699E+02 -.237E+02 -.259E+02 -.732E+01 0.380E+01 -.622E+00 -.607E-03 -.209E-02 -.878E-02 0.336E+02 -.222E+02 0.127E+03 -.383E+02 0.274E+02 -.129E+03 0.455E+01 -.522E+01 0.179E+01 0.245E-02 -.922E-02 -.343E-02 0.486E+02 0.349E+02 0.264E+02 -.554E+02 -.393E+02 -.275E+02 0.670E+01 0.445E+01 0.118E+01 0.370E-03 -.150E-02 -.939E-02 -.376E+02 -.254E+02 0.119E+03 0.438E+02 0.291E+02 -.119E+03 -.626E+01 -.369E+01 -.339E+00 -.508E-02 -.977E-02 -.320E-02 0.486E+02 0.349E+02 0.264E+02 -.554E+02 -.393E+02 -.275E+02 0.670E+01 0.445E+01 0.118E+01 -.231E-03 0.166E-02 -.907E-02 -.376E+02 -.254E+02 0.119E+03 0.438E+02 0.291E+02 -.119E+03 -.626E+01 -.369E+01 -.339E+00 0.605E-02 0.981E-02 -.115E-01 0.262E+02 -.518E+02 -.202E+02 -.284E+02 0.590E+02 0.227E+02 0.220E+01 -.736E+01 -.251E+01 0.252E-03 -.106E-02 -.855E-02 -.141E+02 0.269E+02 0.193E+03 0.151E+02 -.328E+02 -.198E+03 -.104E+01 0.584E+01 0.499E+01 -.544E-02 -.208E-01 -.723E-02 0.262E+02 -.518E+02 -.202E+02 -.284E+02 0.590E+02 0.227E+02 0.220E+01 -.736E+01 -.251E+01 -.289E-03 0.962E-03 -.102E-01 -.141E+02 0.269E+02 0.193E+03 0.151E+02 -.328E+02 -.198E+03 -.104E+01 0.584E+01 0.499E+01 0.448E-02 0.139E-01 -.345E-02 -.648E+02 0.797E+01 0.268E+02 0.726E+02 -.898E+01 -.256E+02 -.792E+01 0.100E+01 -.128E+01 0.210E-03 0.715E-03 -.546E-02 0.351E+01 -.777E+01 0.156E+03 -.649E+01 0.873E+01 -.161E+03 0.321E+01 -.901E+00 0.547E+01 -.910E-02 0.292E-02 -.208E-01 -.648E+02 0.798E+01 0.268E+02 0.726E+02 -.898E+01 -.256E+02 -.792E+01 0.100E+01 -.128E+01 -.446E-03 -.792E-03 -.135E-01 0.350E+01 -.776E+01 0.156E+03 -.649E+01 0.873E+01 -.161E+03 0.321E+01 -.901E+00 0.547E+01 0.475E-02 -.159E-02 0.127E-02 0.203E+02 0.342E+02 0.960E+02 -.216E+02 -.386E+02 -.101E+03 0.130E+01 0.439E+01 0.482E+01 -.908E-03 -.369E-03 -.236E-02 -.607E+02 -.485E+02 0.943E+02 0.668E+02 0.534E+02 -.946E+02 -.620E+01 -.511E+01 0.303E+00 -.193E-02 -.867E-03 -.119E-01 0.203E+02 0.342E+02 0.960E+02 -.216E+02 -.386E+02 -.101E+03 0.130E+01 0.439E+01 0.482E+01 0.159E-02 0.983E-03 -.168E-01 -.607E+02 -.485E+02 0.943E+02 0.668E+02 0.534E+02 -.946E+02 -.620E+01 -.511E+01 0.303E+00 0.106E-02 0.841E-03 -.491E-02 0.216E+02 -.191E+02 -.608E+02 -.233E+02 0.233E+02 0.561E+02 0.190E+01 -.409E+01 0.463E+01 -.569E-05 0.123E-03 -.973E-02 0.308E+02 0.541E+02 -.231E+03 -.349E+02 -.592E+02 0.236E+03 0.410E+01 0.505E+01 -.514E+01 -.133E-02 -.871E-03 -.354E-02 0.216E+02 -.191E+02 -.608E+02 -.233E+02 0.233E+02 0.561E+02 0.190E+01 -.409E+01 0.463E+01 -.709E-05 -.247E-03 -.943E-02 0.308E+02 0.541E+02 -.231E+03 -.349E+02 -.592E+02 0.236E+03 0.410E+01 0.505E+01 -.514E+01 -.133E-02 -.867E-03 -.362E-02 -.364E+02 0.220E+02 -.909E+02 0.418E+02 -.253E+02 0.882E+02 -.520E+01 0.331E+01 0.255E+01 -.359E-04 0.358E-03 -.957E-02 -.806E+02 -.157E+02 -.203E+03 0.885E+02 0.171E+02 0.206E+03 -.774E+01 -.140E+01 -.286E+01 0.105E-02 0.451E-03 -.507E-02 -.364E+02 0.220E+02 -.909E+02 0.418E+02 -.253E+02 0.882E+02 -.520E+01 0.331E+01 0.255E+01 -.777E-04 -.515E-04 -.958E-02 -.806E+02 -.157E+02 -.203E+03 0.885E+02 0.171E+02 0.206E+03 -.774E+01 -.140E+01 -.286E+01 0.104E-02 0.417E-03 -.516E-02 0.293E+02 0.847E+01 -.912E+02 -.339E+02 -.108E+02 0.880E+02 0.460E+01 0.237E+01 0.331E+01 -.222E-04 -.139E-03 -.967E-02 0.744E+02 -.307E+02 -.206E+03 -.816E+02 0.338E+02 0.209E+03 0.709E+01 -.306E+01 -.296E+01 -.204E-03 0.122E-03 -.535E-02 0.293E+02 0.847E+01 -.912E+02 -.339E+02 -.108E+02 0.880E+02 0.460E+01 0.237E+01 0.331E+01 -.273E-04 0.241E-03 -.970E-02 0.744E+02 -.307E+02 -.206E+03 -.816E+02 0.338E+02 0.209E+03 0.709E+01 -.306E+01 -.296E+01 -.208E-03 0.148E-03 -.526E-02 -.458E+01 -.668E+02 -.104E+03 0.499E+01 0.743E+02 0.102E+03 -.429E+00 -.782E+01 0.213E+01 0.222E-04 -.136E-03 -.946E-02 0.970E+01 0.452E+02 -.128E+03 -.114E+02 -.507E+02 0.124E+03 0.171E+01 0.552E+01 0.393E+01 0.166E-03 -.452E-03 -.847E-02 -.458E+01 -.668E+02 -.104E+03 0.499E+01 0.743E+02 0.102E+03 -.429E+00 -.782E+01 0.213E+01 -.152E-05 0.783E-04 -.973E-02 0.970E+01 0.452E+02 -.128E+03 -.114E+02 -.507E+02 0.124E+03 0.171E+01 0.552E+01 0.393E+01 0.153E-03 -.521E-03 -.831E-02 0.682E+02 0.992E+01 -.230E+03 -.747E+02 -.112E+02 0.235E+03 0.653E+01 0.129E+01 -.474E+01 -.121E-02 -.578E-03 0.240E-03 0.339E+02 0.583E+01 -.262E+02 -.400E+02 -.670E+01 0.225E+02 0.634E+01 0.943E+00 0.373E+01 0.137E-03 -.652E-04 -.100E-01 0.682E+02 0.992E+01 -.230E+03 -.747E+02 -.112E+02 0.235E+03 0.653E+01 0.129E+01 -.474E+01 -.122E-02 -.544E-03 0.240E-03 0.339E+02 0.583E+01 -.262E+02 -.400E+02 -.670E+01 0.225E+02 0.634E+01 0.943E+00 0.373E+01 0.142E-04 0.101E-03 -.918E-02 -.697E+02 0.944E+00 -.228E+03 0.764E+02 -.147E+01 0.232E+03 -.686E+01 0.509E+00 -.441E+01 0.152E-02 -.368E-04 -.252E-04 -.339E+02 0.372E+01 -.165E+02 0.397E+02 -.420E+01 0.118E+02 -.592E+01 0.503E+00 0.465E+01 -.539E-04 0.901E-04 -.914E-02 -.697E+02 0.944E+00 -.228E+03 0.764E+02 -.147E+01 0.232E+03 -.686E+01 0.509E+00 -.441E+01 0.152E-02 -.715E-04 -.218E-04 -.339E+02 0.372E+01 -.165E+02 0.397E+02 -.420E+01 0.118E+02 -.592E+01 0.503E+00 0.465E+01 -.124E-04 -.125E-03 -.102E-01 ----------------------------------------------------------------------------------------------- -.445E+02 -.348E+02 -.105E+02 -.327E-12 -.243E-12 0.571E-11 0.445E+02 0.348E+02 0.129E+02 0.690E-02 -.176E-01 -.242E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07999 -0.06651 15.16330 -0.004938 -0.071612 0.131589 3.52524 4.88378 15.16330 -0.004938 -0.071612 0.131589 6.78922 9.02533 21.04583 -0.086176 -0.095547 0.179964 3.18398 4.07504 21.04583 -0.086176 -0.095547 0.179964 3.21988 8.14763 18.45136 0.063969 -0.050148 0.026602 4.01174 1.82865 12.44469 0.065687 -0.085278 0.043333 6.82512 3.19733 18.45136 0.063969 -0.050148 0.026602 0.40651 6.77895 12.44469 0.065687 -0.085278 0.043333 0.77925 2.26545 18.73949 -0.224768 0.088746 0.024370 6.61097 7.83326 12.21110 -0.033786 -0.045003 0.075198 4.38448 7.21575 18.73949 -0.224768 0.088746 0.024370 3.00574 2.88297 12.21110 -0.033786 -0.045003 0.075198 3.13039 9.12728 19.62754 -0.006346 -0.298596 -0.176235 4.01211 0.77659 11.44349 0.022693 0.143455 0.011738 6.73562 4.17698 19.62754 -0.006346 -0.298596 -0.176235 0.40687 5.72688 11.44349 0.022693 0.143455 0.011738 3.47676 8.83617 17.19398 0.002256 0.093872 0.125276 3.72094 1.17707 13.83876 -0.164526 0.032363 -0.102086 7.08199 3.88588 17.19398 0.002256 0.093872 0.125276 0.11571 6.12736 13.83876 -0.164526 0.032363 -0.102086 1.97605 7.34905 18.44524 0.010594 -0.023677 0.086421 5.37400 2.46916 12.59698 -0.222577 -0.160564 0.101385 5.58129 2.39876 18.44524 0.010594 -0.023677 0.086421 1.76876 7.41945 12.59698 -0.222577 -0.160564 0.101385 1.47534 0.67511 16.38790 -0.074026 0.158687 -0.018197 5.43412 9.08630 14.24683 0.135990 -0.019704 -0.105505 5.08058 5.62541 16.38790 -0.074026 0.158687 -0.018197 1.82889 4.13600 14.24683 0.135990 -0.019704 -0.105505 2.44220 4.94831 17.03644 -0.014867 0.062574 0.019766 4.94013 4.87756 13.74723 0.165942 0.008837 -0.015786 6.04743 -0.00199 17.03644 -0.014867 0.062574 0.019766 1.33489 9.82785 13.74723 0.165942 0.008837 -0.015786 0.23843 7.83858 15.80030 0.384193 -0.080538 0.112715 6.55859 1.92118 14.86931 0.144162 0.295583 -0.158907 3.84366 2.88828 15.80030 0.384193 -0.080538 0.112715 2.95335 6.87147 14.86931 0.144162 0.295583 -0.158907 1.03402 0.44985 20.50650 -0.207348 -0.019052 0.050610 1.04352 7.85444 22.06946 -0.008755 0.007961 0.094963 4.63926 5.40015 20.50650 -0.207348 -0.019052 0.050610 4.64876 2.90415 22.06946 -0.008755 0.007961 0.094963 1.53232 5.18768 20.77975 -0.026078 0.318856 -0.169171 1.96733 2.50925 21.99566 -0.042117 0.009914 0.002384 5.13755 0.23738 20.77975 -0.026078 0.318856 -0.169171 5.57257 7.45954 21.99566 -0.042117 0.009914 0.002384 3.16249 5.21128 23.02786 0.031927 0.060204 -0.055959 3.22041 2.81637 19.51580 0.039621 0.007965 -0.225556 6.76772 0.26099 23.02786 0.031927 0.060204 -0.055959 6.82564 7.76667 19.51580 0.039621 0.007965 -0.225556 1.32812 1.24023 17.16884 0.018151 -0.011226 -0.013677 5.74444 8.63025 13.40241 -0.049754 -0.033425 0.054991 4.93336 6.19053 17.16884 0.018151 -0.011226 -0.013677 2.13920 3.67996 13.40241 -0.049754 -0.033425 0.054991 2.34290 0.23633 16.48605 -0.023996 -0.045445 0.047994 4.80441 9.82266 13.97974 -0.155092 -0.075805 0.038510 5.94814 5.18663 16.48605 -0.023996 -0.045445 0.047994 1.19917 4.87236 13.97974 -0.155092 -0.075805 0.038510 1.61944 4.43042 16.90251 -0.086589 0.079893 0.001401 5.80950 5.37454 13.79121 -0.136761 0.002464 -0.051803 5.22468 9.38071 16.90251 -0.086589 0.079893 0.001401 2.20427 0.42425 13.79121 -0.136761 0.002464 -0.051803 2.15219 5.83667 17.33713 -0.040225 -0.107656 -0.019230 5.08529 4.12751 13.11633 -0.031654 -0.048609 -0.011357 5.75742 0.88637 17.33713 -0.040225 -0.107656 -0.019230 1.48005 9.07780 13.11633 -0.031654 -0.048609 -0.011357 1.20130 7.71196 15.94824 -0.115344 0.028408 -0.105847 6.05485 2.07725 13.98672 0.210905 0.044251 0.033759 4.80654 2.76167 15.94824 -0.115344 0.028408 -0.105847 2.44962 7.02755 13.98672 0.210905 0.044251 0.033759 0.06554 7.16645 15.05306 0.037142 0.051671 -0.068201 0.10635 2.54902 14.82043 -0.165396 -0.190174 -0.014647 3.67078 2.21615 15.05306 0.037142 0.051671 -0.068201 3.71159 7.49932 14.82043 -0.165396 -0.190174 -0.014647 0.74752 1.09862 19.76792 0.155720 0.085567 -0.062742 0.58592 7.26148 22.69665 -0.009851 -0.080607 -0.083899 4.35276 6.04891 19.76792 0.155720 0.085567 -0.062742 4.19116 2.31118 22.69665 -0.009851 -0.080607 -0.083899 1.82316 9.84772 20.10778 0.190108 -0.002808 -0.090903 1.93513 8.00970 22.42348 0.173306 0.061357 -0.037818 5.42840 4.89743 20.10778 0.190108 -0.002808 -0.090903 5.54037 3.05940 22.42348 0.173306 0.061357 -0.037818 0.76111 4.79800 20.22013 0.052739 0.000658 0.082060 1.12523 2.85831 22.33610 -0.077155 0.033302 0.077862 4.36634 -0.15230 20.22013 0.052739 0.000658 0.082060 4.73046 7.80861 22.33610 -0.077155 0.033302 0.077862 1.58452 6.13320 20.51568 -0.003485 -0.303787 -0.014656 1.69379 1.71614 21.42818 0.074407 0.087063 0.028108 5.18975 1.18291 20.51568 -0.003485 -0.303787 -0.014656 5.29903 6.66643 21.42818 0.074407 0.087063 0.028108 2.39844 5.04943 23.61642 0.092237 0.000809 0.027423 2.37001 2.68999 19.00648 0.140243 0.078111 0.053934 6.00368 0.09914 23.61642 0.092237 0.000809 0.027423 5.97524 7.64029 19.00648 0.140243 0.078111 0.053934 0.36292 0.18961 23.57914 -0.132746 -0.032724 0.015508 0.39324 7.70309 18.89509 -0.067635 0.039410 0.054316 3.96816 5.13990 23.57914 -0.132746 -0.032724 0.015508 3.99848 2.75279 18.89509 -0.067635 0.039410 0.054316 ----------------------------------------------------------------------------------- total drift: 0.004054 -0.001635 0.007766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3089977366 eV energy without entropy= -502.2652074664 energy(sigma->0) = -502.28710260 d Force = 0.4486630E-01[ 0.488E-02, 0.849E-01] d Energy = 0.4571409E-01-0.848E-03 d Force = 0.1334180E+02[ 0.146E+02, 0.120E+02] d Ewald = 0.1334770E+02-0.590E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2463948E-01 (-0.4829191E+00) number of electron 319.9999981 magnetization augmentation part 24.2744253 magnetization free energy = -0.497275392096E+03 energy without entropy= -0.497234662079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3212135E-01 (-0.1063239E-01) number of electron 319.9999981 magnetization augmentation part 24.1238975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1063 0.1063 free energy = -0.497307513446E+03 energy without entropy= -0.497241764851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2049298E-01 (-0.1352138E-02) number of electron 319.9999981 magnetization augmentation part 24.2989858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4630 0.8610 0.0649 free energy = -0.497287020466E+03 energy without entropy= -0.497257920178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3213180E-02 (-0.4142869E-03) number of electron 319.9999981 magnetization augmentation part 24.2781945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5722 0.0654 0.8257 0.8257 free energy = -0.497283807286E+03 energy without entropy= -0.497245432657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.8859313E-02 (-0.4388721E-02) number of electron 319.9999981 magnetization augmentation part 24.2466818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 2.1491 0.9717 0.0657 0.0860 free energy = -0.497292666599E+03 energy without entropy= -0.497250016043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9399788E-02 (-0.1628820E-02) number of electron 319.9999981 magnetization augmentation part 24.2555279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 2.3124 0.8950 0.8950 0.0657 0.0859 free energy = -0.497283266811E+03 energy without entropy= -0.497236346815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1215407E-03 (-0.5208660E-04) number of electron 319.9999981 magnetization augmentation part 24.2619752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 2.3947 0.9059 0.9059 0.8059 0.0657 0.0859 free energy = -0.497283145270E+03 energy without entropy= -0.497238321421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3002504E-04 (-0.4793035E-05) number of electron 319.9999981 magnetization augmentation part 24.2641514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 2.3689 1.1912 1.1912 0.9274 0.9274 0.0657 0.0859 free energy = -0.497283115245E+03 energy without entropy= -0.497239138829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7395029E-05 (-0.1629316E-05) number of electron 319.9999981 magnetization augmentation part 24.2641514 magnetization free energy = -0.497283107850E+03 energy without entropy= -0.497239822092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2846 2 -41.2846 3 -44.4169 4 -44.4169 5 -99.3265 6 -96.2223 7 -99.3265 8 -96.2229 9 -79.1754 10 -75.9944 11 -79.1754 12 -75.9943 13 -79.2781 14 -75.7257 15 -79.2781 16 -75.7262 17 -78.6419 18 -76.3090 19 -78.6419 20 -76.3092 21 -78.8973 22 -76.1911 23 -78.8974 24 -76.1914 25 -78.1538 26 -76.9509 27 -78.1538 28 -76.9509 29 -78.1412 30 -76.6621 31 -78.1412 32 -76.6621 33 -77.3320 34 -77.4282 35 -77.3320 36 -77.4281 37 -80.2079 38 -81.5566 39 -80.2079 40 -81.5566 41 -80.0596 42 -80.8422 43 -80.0596 44 -80.8422 45 -81.5683 46 -79.5026 47 -81.5682 48 -79.5026 49 -42.1030 50 -39.9753 51 -42.1030 52 -39.9754 53 -41.8589 54 -40.0322 55 -41.8589 56 -40.0322 57 -41.8150 58 -39.8844 59 -41.8150 60 -39.8843 61 -41.9219 62 -39.9941 63 -41.9220 64 -39.9941 65 -41.2904 66 -40.0377 67 -41.2905 68 -40.0376 69 -40.1110 70 -41.1997 71 -40.1111 72 -41.1996 73 -42.9727 74 -45.2176 75 -42.9727 76 -45.2176 77 -43.0232 78 -45.3968 79 -43.0232 80 -45.3968 81 -42.6428 82 -44.9024 83 -42.6428 84 -44.9024 85 -43.8964 86 -43.6788 87 -43.8964 88 -43.6788 89 -45.3508 90 -42.7606 91 -45.3508 92 -42.7606 93 -45.3122 94 -42.6816 95 -45.3122 96 -42.6816 E-fermi : -2.1166 XC(G=0): -4.3993 alpha+bet : -3.1374 Fermi energy: -2.1165577865 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7166 2.00000 2 -27.7020 2.00000 3 -26.3083 2.00000 4 -26.2657 2.00000 5 -26.1595 2.00000 6 -26.1231 2.00000 7 -25.4997 2.00000 8 -25.4940 2.00000 9 -24.8503 2.00000 10 -24.7470 2.00000 11 -24.6449 2.00000 12 -24.6332 2.00000 13 -24.6307 2.00000 14 -24.6032 2.00000 15 -24.1262 2.00000 16 -24.1183 2.00000 17 -23.6331 2.00000 18 -23.6303 2.00000 19 -23.5242 2.00000 20 -23.4779 2.00000 21 -23.4601 2.00000 22 -23.3921 2.00000 23 -22.9309 2.00000 24 -22.8706 2.00000 25 -22.8060 2.00000 26 -22.7965 2.00000 27 -22.1093 2.00000 28 -22.0892 2.00000 29 -21.9306 2.00000 30 -21.9200 2.00000 31 -21.5818 2.00000 32 -21.4874 2.00000 33 -21.3199 2.00000 34 -21.2598 2.00000 35 -20.5596 2.00000 36 -20.5301 2.00000 37 -20.4930 2.00000 38 -20.4696 2.00000 39 -20.3146 2.00000 40 -20.2388 2.00000 41 -14.2713 2.00000 42 -14.1911 2.00000 43 -14.1077 2.00000 44 -14.0748 2.00000 45 -14.0664 2.00000 46 -13.8298 2.00000 47 -13.2448 2.00000 48 -13.2405 2.00000 49 -12.9950 2.00000 50 -12.7762 2.00000 51 -12.6315 2.00000 52 -12.4799 2.00000 53 -12.3504 2.00000 54 -12.1795 2.00000 55 -11.6070 2.00000 56 -11.4199 2.00000 57 -11.2520 2.00000 58 -11.1923 2.00000 59 -11.0924 2.00000 60 -11.0022 2.00000 61 -10.9307 2.00000 62 -10.8981 2.00000 63 -10.8237 2.00000 64 -10.7544 2.00000 65 -10.7092 2.00000 66 -10.5891 2.00000 67 -10.5840 2.00000 68 -10.4008 2.00000 69 -10.2922 2.00000 70 -10.2239 2.00000 71 -10.0774 2.00000 72 -10.0330 2.00000 73 -9.9394 2.00000 74 -9.9267 2.00000 75 -9.8755 2.00000 76 -9.7866 2.00000 77 -9.5488 2.00000 78 -9.5288 2.00000 79 -9.5030 2.00000 80 -9.4480 2.00000 81 -9.4433 2.00000 82 -9.3743 2.00000 83 -9.2066 2.00000 84 -9.0667 2.00000 85 -9.0122 2.00000 86 -8.8109 2.00000 87 -8.7213 2.00000 88 -8.6909 2.00000 89 -8.3328 2.00000 90 -8.3290 2.00000 91 -8.1408 2.00000 92 -8.1050 2.00000 93 -8.0786 2.00000 94 -8.0622 2.00000 95 -8.0118 2.00000 96 -7.9181 2.00000 97 -7.8250 2.00000 98 -7.7674 2.00000 99 -7.7604 2.00000 100 -7.7204 2.00000 101 -7.5334 2.00000 102 -7.5020 2.00000 103 -7.4874 2.00000 104 -7.4270 2.00000 105 -7.4234 2.00000 106 -7.4075 2.00000 107 -7.3227 2.00000 108 -7.2927 2.00000 109 -7.2082 2.00000 110 -7.1251 2.00000 111 -7.0509 2.00000 112 -7.0508 2.00000 113 -7.0260 2.00000 114 -6.9731 2.00000 115 -6.9044 2.00000 116 -6.8962 2.00000 117 -6.8605 2.00000 118 -6.8226 2.00000 119 -6.6739 2.00000 120 -6.5868 2.00000 121 -6.5135 2.00000 122 -6.4902 2.00000 123 -6.4642 2.00000 124 -6.4406 2.00000 125 -6.1358 2.00000 126 -6.0370 2.00000 127 -5.5307 2.00000 128 -5.5063 2.00000 129 -5.3536 2.00000 130 -5.3210 2.00000 131 -5.2670 2.00000 132 -5.2412 2.00000 133 -5.1563 2.00000 134 -5.1045 2.00000 135 -5.0452 2.00000 136 -5.0181 2.00000 137 -4.9012 2.00000 138 -4.7547 2.00000 139 -4.7055 2.00000 140 -4.5630 2.00000 141 -4.5344 2.00000 142 -4.4760 2.00000 143 -4.4096 2.00000 144 -4.3280 2.00000 145 -4.2311 2.00000 146 -4.1687 2.00000 147 -4.1023 2.00000 148 -4.0607 2.00000 149 -3.9961 2.00000 150 -3.9787 2.00000 151 -3.8987 2.00000 152 -3.8895 2.00000 153 -3.5513 2.00000 154 -3.5012 2.00000 155 -2.6188 2.00000 156 -2.5306 2.00000 157 -2.4675 2.00000 158 -2.3720 2.00000 159 -2.3100 2.00000 160 -2.1586 1.76557 161 -2.1423 1.53338 162 -1.2381 0.00000 163 -0.8950 0.00000 164 -0.2440 0.00000 165 0.2392 0.00000 166 0.6200 0.00000 167 0.9297 0.00000 168 1.1887 0.00000 169 1.2661 0.00000 170 1.4828 0.00000 171 1.5089 0.00000 172 1.9904 0.00000 173 2.1786 0.00000 174 2.3527 0.00000 175 2.3943 0.00000 176 2.5625 0.00000 177 2.6345 0.00000 178 2.7211 0.00000 179 3.0112 0.00000 180 3.0158 0.00000 181 3.1744 0.00000 182 3.1796 0.00000 183 3.2203 0.00000 184 3.4554 0.00000 185 3.4869 0.00000 186 3.6575 0.00000 187 3.6735 0.00000 188 3.7227 0.00000 189 3.9003 0.00000 190 3.9167 0.00000 191 3.9990 0.00000 192 4.0543 0.00000 193 4.0742 0.00000 194 4.1432 0.00000 195 4.2645 0.00000 196 4.3064 0.00000 197 4.3540 0.00000 198 4.3772 0.00000 199 4.4793 0.00000 200 4.4885 0.00000 201 4.5767 0.00000 202 4.6564 0.00000 203 4.7303 0.00000 204 4.9251 0.00000 205 4.9504 0.00000 206 5.0037 0.00000 207 5.0422 0.00000 208 5.0962 0.00000 209 5.2042 0.00000 210 5.2465 0.00000 211 5.3116 0.00000 212 5.3566 0.00000 213 5.4702 0.00000 214 5.5187 0.00000 215 5.5433 0.00000 216 5.5662 0.00000 217 5.6247 0.00000 218 5.6427 0.00000 219 5.7134 0.00000 220 5.7223 0.00000 221 5.8066 0.00000 222 5.8762 0.00000 223 5.9647 0.00000 224 6.0398 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7106 2.00000 2 -27.7033 2.00000 3 -26.2979 2.00000 4 -26.2768 2.00000 5 -26.1493 2.00000 6 -26.1312 2.00000 7 -25.4997 2.00000 8 -25.4969 2.00000 9 -24.8094 2.00000 10 -24.7434 2.00000 11 -24.6664 2.00000 12 -24.6410 2.00000 13 -24.6394 2.00000 14 -24.6339 2.00000 15 -24.1741 2.00000 16 -24.1715 2.00000 17 -23.6079 2.00000 18 -23.6044 2.00000 19 -23.5056 2.00000 20 -23.4857 2.00000 21 -23.3921 2.00000 22 -23.3647 2.00000 23 -22.9485 2.00000 24 -22.9223 2.00000 25 -22.7773 2.00000 26 -22.7673 2.00000 27 -22.1021 2.00000 28 -22.0912 2.00000 29 -21.9384 2.00000 30 -21.9322 2.00000 31 -21.5498 2.00000 32 -21.4997 2.00000 33 -21.3081 2.00000 34 -21.2817 2.00000 35 -20.5426 2.00000 36 -20.5274 2.00000 37 -20.5015 2.00000 38 -20.4905 2.00000 39 -20.2886 2.00000 40 -20.2510 2.00000 41 -14.2662 2.00000 42 -14.1805 2.00000 43 -14.1367 2.00000 44 -14.1055 2.00000 45 -14.0631 2.00000 46 -14.0438 2.00000 47 -13.2498 2.00000 48 -13.2489 2.00000 49 -12.9712 2.00000 50 -12.8422 2.00000 51 -12.7004 2.00000 52 -12.5732 2.00000 53 -12.2206 2.00000 54 -11.9318 2.00000 55 -11.5247 2.00000 56 -11.3954 2.00000 57 -11.3201 2.00000 58 -11.3157 2.00000 59 -11.0515 2.00000 60 -11.0210 2.00000 61 -10.8406 2.00000 62 -10.8104 2.00000 63 -10.7809 2.00000 64 -10.6860 2.00000 65 -10.6076 2.00000 66 -10.5877 2.00000 67 -10.5408 2.00000 68 -10.4661 2.00000 69 -10.2770 2.00000 70 -10.2631 2.00000 71 -10.0978 2.00000 72 -10.0261 2.00000 73 -9.8575 2.00000 74 -9.8563 2.00000 75 -9.7952 2.00000 76 -9.7200 2.00000 77 -9.6736 2.00000 78 -9.5904 2.00000 79 -9.5379 2.00000 80 -9.4808 2.00000 81 -9.4076 2.00000 82 -9.3054 2.00000 83 -9.1590 2.00000 84 -9.0608 2.00000 85 -9.0466 2.00000 86 -8.9380 2.00000 87 -8.7168 2.00000 88 -8.7041 2.00000 89 -8.3655 2.00000 90 -8.3400 2.00000 91 -8.1146 2.00000 92 -8.0831 2.00000 93 -8.0684 2.00000 94 -8.0640 2.00000 95 -8.0301 2.00000 96 -7.9166 2.00000 97 -7.8650 2.00000 98 -7.8179 2.00000 99 -7.7610 2.00000 100 -7.7179 2.00000 101 -7.6331 2.00000 102 -7.5704 2.00000 103 -7.4739 2.00000 104 -7.4329 2.00000 105 -7.4315 2.00000 106 -7.4108 2.00000 107 -7.3104 2.00000 108 -7.2494 2.00000 109 -7.1592 2.00000 110 -7.1502 2.00000 111 -7.0983 2.00000 112 -7.0579 2.00000 113 -6.9861 2.00000 114 -6.9827 2.00000 115 -6.9365 2.00000 116 -6.9079 2.00000 117 -6.8104 2.00000 118 -6.7647 2.00000 119 -6.6333 2.00000 120 -6.5907 2.00000 121 -6.5338 2.00000 122 -6.5154 2.00000 123 -6.4639 2.00000 124 -6.4514 2.00000 125 -6.0996 2.00000 126 -6.0364 2.00000 127 -5.6417 2.00000 128 -5.6365 2.00000 129 -5.4220 2.00000 130 -5.3833 2.00000 131 -5.2588 2.00000 132 -5.2324 2.00000 133 -5.1994 2.00000 134 -5.1307 2.00000 135 -5.0256 2.00000 136 -4.9599 2.00000 137 -4.8473 2.00000 138 -4.8195 2.00000 139 -4.7144 2.00000 140 -4.6677 2.00000 141 -4.5106 2.00000 142 -4.4538 2.00000 143 -4.3645 2.00000 144 -4.3625 2.00000 145 -4.1874 2.00000 146 -4.1681 2.00000 147 -4.0926 2.00000 148 -4.0756 2.00000 149 -3.9716 2.00000 150 -3.9631 2.00000 151 -3.9010 2.00000 152 -3.8987 2.00000 153 -3.5382 2.00000 154 -3.5097 2.00000 155 -2.5953 2.00000 156 -2.5507 2.00000 157 -2.3514 2.00000 158 -2.3210 2.00000 159 -2.1609 1.78972 160 -2.1525 1.69100 161 -2.0901 0.45466 162 -1.1981 0.00000 163 -0.8557 0.00000 164 -0.3406 0.00000 165 -0.1981 0.00000 166 0.3933 0.00000 167 0.5716 0.00000 168 1.1636 0.00000 169 1.4708 0.00000 170 1.7139 0.00000 171 1.9465 0.00000 172 1.9930 0.00000 173 2.3585 0.00000 174 2.5076 0.00000 175 2.5135 0.00000 176 2.7104 0.00000 177 2.8102 0.00000 178 2.8377 0.00000 179 2.9652 0.00000 180 3.0452 0.00000 181 3.1619 0.00000 182 3.1878 0.00000 183 3.4509 0.00000 184 3.4517 0.00000 185 3.5779 0.00000 186 3.6544 0.00000 187 3.7014 0.00000 188 3.7528 0.00000 189 3.8418 0.00000 190 3.8424 0.00000 191 3.9703 0.00000 192 3.9754 0.00000 193 4.0488 0.00000 194 4.1323 0.00000 195 4.1708 0.00000 196 4.2136 0.00000 197 4.3486 0.00000 198 4.4021 0.00000 199 4.4511 0.00000 200 4.5288 0.00000 201 4.5710 0.00000 202 4.6029 0.00000 203 4.6562 0.00000 204 4.7145 0.00000 205 4.7852 0.00000 206 4.8043 0.00000 207 4.9976 0.00000 208 5.0911 0.00000 209 5.1518 0.00000 210 5.1700 0.00000 211 5.2908 0.00000 212 5.2923 0.00000 213 5.3672 0.00000 214 5.4383 0.00000 215 5.5313 0.00000 216 5.5541 0.00000 217 5.6055 0.00000 218 5.6145 0.00000 219 5.7020 0.00000 220 5.7376 0.00000 221 5.8158 0.00000 222 5.8720 0.00000 223 5.9225 0.00000 224 6.0429 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7094 2.00000 2 -27.7093 2.00000 3 -26.2896 2.00000 4 -26.2896 2.00000 5 -26.1388 2.00000 6 -26.1388 2.00000 7 -25.4970 2.00000 8 -25.4970 2.00000 9 -24.8029 2.00000 10 -24.8029 2.00000 11 -24.6379 2.00000 12 -24.6377 2.00000 13 -24.6141 2.00000 14 -24.6141 2.00000 15 -24.1225 2.00000 16 -24.1225 2.00000 17 -23.6269 2.00000 18 -23.6269 2.00000 19 -23.5279 2.00000 20 -23.5279 2.00000 21 -23.4017 2.00000 22 -23.4017 2.00000 23 -22.9026 2.00000 24 -22.9026 2.00000 25 -22.8013 2.00000 26 -22.8012 2.00000 27 -22.1001 2.00000 28 -22.1000 2.00000 29 -21.9252 2.00000 30 -21.9251 2.00000 31 -21.5333 2.00000 32 -21.5333 2.00000 33 -21.2930 2.00000 34 -21.2930 2.00000 35 -20.5415 2.00000 36 -20.5413 2.00000 37 -20.4822 2.00000 38 -20.4821 2.00000 39 -20.2766 2.00000 40 -20.2765 2.00000 41 -14.2076 2.00000 42 -14.2076 2.00000 43 -14.0756 2.00000 44 -14.0756 2.00000 45 -14.0165 2.00000 46 -14.0165 2.00000 47 -13.2369 2.00000 48 -13.2369 2.00000 49 -12.8545 2.00000 50 -12.8545 2.00000 51 -12.5098 2.00000 52 -12.5098 2.00000 53 -12.3444 2.00000 54 -12.3444 2.00000 55 -11.4551 2.00000 56 -11.4551 2.00000 57 -11.2290 2.00000 58 -11.2290 2.00000 59 -11.1063 2.00000 60 -11.1063 2.00000 61 -10.9242 2.00000 62 -10.9242 2.00000 63 -10.7447 2.00000 64 -10.7446 2.00000 65 -10.6531 2.00000 66 -10.6531 2.00000 67 -10.4561 2.00000 68 -10.4561 2.00000 69 -10.2889 2.00000 70 -10.2889 2.00000 71 -10.1583 2.00000 72 -10.1583 2.00000 73 -9.9148 2.00000 74 -9.9148 2.00000 75 -9.6473 2.00000 76 -9.6473 2.00000 77 -9.6186 2.00000 78 -9.6186 2.00000 79 -9.4878 2.00000 80 -9.4878 2.00000 81 -9.3915 2.00000 82 -9.3915 2.00000 83 -9.1047 2.00000 84 -9.1047 2.00000 85 -9.0395 2.00000 86 -9.0395 2.00000 87 -8.7053 2.00000 88 -8.7053 2.00000 89 -8.3202 2.00000 90 -8.3202 2.00000 91 -8.0676 2.00000 92 -8.0676 2.00000 93 -8.0038 2.00000 94 -8.0038 2.00000 95 -7.9103 2.00000 96 -7.9103 2.00000 97 -7.7874 2.00000 98 -7.7874 2.00000 99 -7.7553 2.00000 100 -7.7553 2.00000 101 -7.6155 2.00000 102 -7.6154 2.00000 103 -7.4756 2.00000 104 -7.4756 2.00000 105 -7.3858 2.00000 106 -7.3858 2.00000 107 -7.2951 2.00000 108 -7.2951 2.00000 109 -7.2242 2.00000 110 -7.2242 2.00000 111 -7.0891 2.00000 112 -7.0891 2.00000 113 -7.0223 2.00000 114 -7.0223 2.00000 115 -6.8963 2.00000 116 -6.8963 2.00000 117 -6.7830 2.00000 118 -6.7829 2.00000 119 -6.6512 2.00000 120 -6.6511 2.00000 121 -6.4983 2.00000 122 -6.4983 2.00000 123 -6.4074 2.00000 124 -6.4074 2.00000 125 -6.1009 2.00000 126 -6.1009 2.00000 127 -5.5204 2.00000 128 -5.5204 2.00000 129 -5.3422 2.00000 130 -5.3422 2.00000 131 -5.2457 2.00000 132 -5.2457 2.00000 133 -5.1312 2.00000 134 -5.1312 2.00000 135 -5.0694 2.00000 136 -5.0693 2.00000 137 -4.7540 2.00000 138 -4.7540 2.00000 139 -4.6285 2.00000 140 -4.6285 2.00000 141 -4.5184 2.00000 142 -4.5184 2.00000 143 -4.4136 2.00000 144 -4.4136 2.00000 145 -4.1967 2.00000 146 -4.1967 2.00000 147 -4.0786 2.00000 148 -4.0785 2.00000 149 -3.9669 2.00000 150 -3.9668 2.00000 151 -3.9114 2.00000 152 -3.9113 2.00000 153 -3.5254 2.00000 154 -3.5254 2.00000 155 -2.5712 2.00000 156 -2.5712 2.00000 157 -2.3413 2.00000 158 -2.3412 2.00000 159 -2.1528 1.69442 160 -2.1527 1.69292 161 -2.0755 0.24560 162 -2.0755 0.24559 163 -0.1693 0.00000 164 -0.1693 0.00000 165 0.5065 0.00000 166 0.5065 0.00000 167 0.8822 0.00000 168 0.8822 0.00000 169 1.1782 0.00000 170 1.1782 0.00000 171 1.5468 0.00000 172 1.5468 0.00000 173 2.3434 0.00000 174 2.3434 0.00000 175 2.5053 0.00000 176 2.5053 0.00000 177 2.9105 0.00000 178 2.9105 0.00000 179 3.1738 0.00000 180 3.1739 0.00000 181 3.2755 0.00000 182 3.2755 0.00000 183 3.3090 0.00000 184 3.3090 0.00000 185 3.5481 0.00000 186 3.5482 0.00000 187 3.6883 0.00000 188 3.6884 0.00000 189 3.8252 0.00000 190 3.8252 0.00000 191 4.0008 0.00000 192 4.0008 0.00000 193 4.0960 0.00000 194 4.0960 0.00000 195 4.1812 0.00000 196 4.1812 0.00000 197 4.4152 0.00000 198 4.4154 0.00000 199 4.5078 0.00000 200 4.5078 0.00000 201 4.6275 0.00000 202 4.6281 0.00000 203 4.8358 0.00000 204 4.8359 0.00000 205 4.9242 0.00000 206 4.9242 0.00000 207 5.0976 0.00000 208 5.0979 0.00000 209 5.1967 0.00000 210 5.1968 0.00000 211 5.3404 0.00000 212 5.3404 0.00000 213 5.3867 0.00000 214 5.3868 0.00000 215 5.4295 0.00000 216 5.4297 0.00000 217 5.5294 0.00000 218 5.5294 0.00000 219 5.7278 0.00000 220 5.7280 0.00000 221 5.7904 0.00000 222 5.7906 0.00000 223 5.8750 0.00000 224 5.8751 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7095 2.00000 2 -27.7043 2.00000 3 -26.2975 2.00000 4 -26.2764 2.00000 5 -26.1543 2.00000 6 -26.1271 2.00000 7 -25.4991 2.00000 8 -25.4980 2.00000 9 -24.8082 2.00000 10 -24.7484 2.00000 11 -24.6562 2.00000 12 -24.6426 2.00000 13 -24.6377 2.00000 14 -24.6372 2.00000 15 -24.1850 2.00000 16 -24.1629 2.00000 17 -23.6132 2.00000 18 -23.5958 2.00000 19 -23.5259 2.00000 20 -23.4742 2.00000 21 -23.3897 2.00000 22 -23.3614 2.00000 23 -22.9355 2.00000 24 -22.9351 2.00000 25 -22.7741 2.00000 26 -22.7712 2.00000 27 -22.0991 2.00000 28 -22.0942 2.00000 29 -21.9412 2.00000 30 -21.9319 2.00000 31 -21.5393 2.00000 32 -21.5007 2.00000 33 -21.3225 2.00000 34 -21.2743 2.00000 35 -20.5428 2.00000 36 -20.5298 2.00000 37 -20.5075 2.00000 38 -20.4797 2.00000 39 -20.2956 2.00000 40 -20.2460 2.00000 41 -14.2814 2.00000 42 -14.1811 2.00000 43 -14.1405 2.00000 44 -14.0955 2.00000 45 -14.0724 2.00000 46 -14.0213 2.00000 47 -13.2643 2.00000 48 -13.2352 2.00000 49 -12.9388 2.00000 50 -12.8771 2.00000 51 -12.6605 2.00000 52 -12.6342 2.00000 53 -12.2192 2.00000 54 -11.9062 2.00000 55 -11.4316 2.00000 56 -11.4069 2.00000 57 -11.2972 2.00000 58 -11.2504 2.00000 59 -11.2343 2.00000 60 -11.0890 2.00000 61 -10.8724 2.00000 62 -10.8096 2.00000 63 -10.7870 2.00000 64 -10.7118 2.00000 65 -10.6334 2.00000 66 -10.5214 2.00000 67 -10.4995 2.00000 68 -10.3615 2.00000 69 -10.3360 2.00000 70 -10.1932 2.00000 71 -10.1469 2.00000 72 -10.0551 2.00000 73 -9.8746 2.00000 74 -9.8603 2.00000 75 -9.7930 2.00000 76 -9.6661 2.00000 77 -9.6415 2.00000 78 -9.5826 2.00000 79 -9.5312 2.00000 80 -9.4126 2.00000 81 -9.3747 2.00000 82 -9.3224 2.00000 83 -9.1915 2.00000 84 -9.1048 2.00000 85 -9.0859 2.00000 86 -9.0819 2.00000 87 -8.7548 2.00000 88 -8.6576 2.00000 89 -8.3741 2.00000 90 -8.3081 2.00000 91 -8.0822 2.00000 92 -8.0760 2.00000 93 -8.0204 2.00000 94 -8.0077 2.00000 95 -7.9527 2.00000 96 -7.9363 2.00000 97 -7.8526 2.00000 98 -7.8163 2.00000 99 -7.7559 2.00000 100 -7.7313 2.00000 101 -7.5843 2.00000 102 -7.5654 2.00000 103 -7.5321 2.00000 104 -7.5274 2.00000 105 -7.4212 2.00000 106 -7.3983 2.00000 107 -7.3066 2.00000 108 -7.2188 2.00000 109 -7.1903 2.00000 110 -7.1679 2.00000 111 -7.1108 2.00000 112 -7.0778 2.00000 113 -7.0120 2.00000 114 -7.0008 2.00000 115 -6.9540 2.00000 116 -6.9109 2.00000 117 -6.8023 2.00000 118 -6.7333 2.00000 119 -6.6735 2.00000 120 -6.6698 2.00000 121 -6.5270 2.00000 122 -6.5233 2.00000 123 -6.3792 2.00000 124 -6.3493 2.00000 125 -6.1056 2.00000 126 -6.0987 2.00000 127 -5.6470 2.00000 128 -5.6311 2.00000 129 -5.4027 2.00000 130 -5.3796 2.00000 131 -5.2808 2.00000 132 -5.2427 2.00000 133 -5.1810 2.00000 134 -5.1103 2.00000 135 -5.0116 2.00000 136 -4.9782 2.00000 137 -4.8547 2.00000 138 -4.8227 2.00000 139 -4.7351 2.00000 140 -4.5785 2.00000 141 -4.5265 2.00000 142 -4.4781 2.00000 143 -4.3997 2.00000 144 -4.3600 2.00000 145 -4.1849 2.00000 146 -4.1688 2.00000 147 -4.0854 2.00000 148 -4.0640 2.00000 149 -3.9825 2.00000 150 -3.9539 2.00000 151 -3.9132 2.00000 152 -3.9015 2.00000 153 -3.5333 2.00000 154 -3.5097 2.00000 155 -2.6076 2.00000 156 -2.5478 2.00000 157 -2.3404 2.00000 158 -2.3231 2.00000 159 -2.1594 1.77413 160 -2.1533 1.70174 161 -1.7417 0.00000 162 -1.7245 0.00000 163 -0.7721 0.00000 164 -0.6897 0.00000 165 0.3104 0.00000 166 0.3731 0.00000 167 1.0969 0.00000 168 1.1125 0.00000 169 1.6265 0.00000 170 1.6841 0.00000 171 1.8137 0.00000 172 1.8308 0.00000 173 2.0932 0.00000 174 2.1876 0.00000 175 2.4705 0.00000 176 2.5756 0.00000 177 2.6692 0.00000 178 2.7468 0.00000 179 2.8923 0.00000 180 2.9679 0.00000 181 3.2794 0.00000 182 3.3144 0.00000 183 3.4268 0.00000 184 3.4855 0.00000 185 3.5973 0.00000 186 3.6804 0.00000 187 3.7502 0.00000 188 3.7708 0.00000 189 3.8046 0.00000 190 3.8688 0.00000 191 3.9433 0.00000 192 4.0104 0.00000 193 4.0796 0.00000 194 4.0886 0.00000 195 4.2588 0.00000 196 4.3607 0.00000 197 4.3830 0.00000 198 4.4359 0.00000 199 4.5452 0.00000 200 4.5661 0.00000 201 4.6007 0.00000 202 4.6934 0.00000 203 4.7477 0.00000 204 4.7651 0.00000 205 4.8529 0.00000 206 4.9727 0.00000 207 5.0552 0.00000 208 5.0720 0.00000 209 5.1913 0.00000 210 5.2384 0.00000 211 5.2808 0.00000 212 5.3297 0.00000 213 5.3709 0.00000 214 5.3751 0.00000 215 5.4776 0.00000 216 5.5650 0.00000 217 5.5933 0.00000 218 5.6365 0.00000 219 5.6573 0.00000 220 5.7179 0.00000 221 5.8131 0.00000 222 5.8195 0.00000 223 5.9155 0.00000 224 5.9556 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.673 0.000 0.001 -0.001 0.001 0.003 -0.001 9.673 30.915 0.002 0.006 -0.003 0.004 0.013 -0.005 0.000 0.002 6.933 0.001 -0.001 10.360 0.002 -0.001 0.001 0.006 0.001 6.933 0.001 0.002 10.361 0.001 -0.001 -0.003 -0.001 0.001 6.933 -0.001 0.001 10.359 0.001 0.004 10.360 0.002 -0.001 14.568 0.003 -0.002 0.003 0.013 0.002 10.361 0.001 0.003 14.570 0.002 -0.001 -0.005 -0.001 0.001 10.359 -0.002 0.002 14.567 -0.000 -0.001 -0.001 0.000 0.002 -0.001 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.002 -0.001 0.004 0.000 -0.001 0.005 0.000 0.001 0.002 0.000 -0.002 0.006 0.000 -0.002 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.903 -0.043 -0.004 -0.028 0.006 0.000 0.003 -0.002 0.005 0.000 -0.011 -0.009 0.007 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.004 -0.000 0.104 -0.001 0.002 -0.011 0.000 -0.000 -0.005 0.002 0.001 -0.002 -0.004 -0.028 0.001 -0.001 0.099 -0.005 0.000 -0.011 0.001 -0.002 -0.000 0.004 0.009 -0.011 0.006 -0.001 0.002 -0.005 0.112 -0.000 0.001 -0.012 -0.005 -0.002 0.005 -0.018 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.005 -0.002 -0.005 0.001 0.000 0.000 0.017 0.006 0.003 0.009 0.013 0.000 -0.000 0.002 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.013 0.003 0.004 0.013 -0.011 0.000 0.001 0.004 0.005 -0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 -0.009 0.001 -0.002 0.009 -0.018 0.000 -0.001 0.002 0.009 0.004 -0.011 0.042 -0.003 0.007 -0.000 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.011 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289544 Edisp (eV): -5.05761 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78468.38012 78161.97098-84793.85452 -122.85489 839.70817 325.04740 Hartree 83174.42019 83335.76273-77355.77295 -108.17228 448.01471 203.32124 E(xc) -1467.67519 -1470.99803 -1471.89596 -0.21894 2.23470 0.65406 Local ************************157817.79221 237.37898 -1199.69848 -501.04627 n-local -843.23415 -841.60093 -850.28061 1.43261 4.15598 0.26468 augment 202.64962 214.82421 217.89525 -0.52507 -5.80301 -1.73703 Kinetic 6002.38439 6173.35964 6226.13260 -7.67989 -87.37292 -24.37774 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.28944 -6.91753 -5.94353 -0.01591 0.25066 0.01778 ------------------------------------------------------------------------------------- Total 2.39536 -0.84131 -3.18885 -0.65540 1.48981 2.14413 in kB 2.06768 -0.72622 -2.75263 -0.56574 1.28601 1.85081 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.142E+01 -.386E+01 0.150E+03 -.116E+01 0.367E+01 -.151E+03 -.247E+00 0.129E+00 0.914E+00 -.910E-04 0.792E-03 0.489E-02 0.142E+01 -.386E+01 0.150E+03 -.116E+01 0.367E+01 -.151E+03 -.247E+00 0.129E+00 0.914E+00 0.163E-03 -.307E-03 0.469E-02 0.963E+00 -.522E+01 -.272E+03 -.117E+01 0.525E+01 0.270E+03 0.143E+00 -.113E+00 0.203E+01 -.307E-03 -.365E-04 0.282E-02 0.963E+00 -.522E+01 -.272E+03 -.117E+01 0.525E+01 0.270E+03 0.143E+00 -.113E+00 0.203E+01 -.306E-03 -.538E-04 0.281E-02 0.639E+01 -.175E+02 -.271E+03 -.787E+01 0.180E+02 0.266E+03 0.150E+01 -.545E+00 0.511E+01 0.492E-03 -.647E-04 0.144E-01 0.798E+01 0.690E+01 0.100E+04 -.906E+01 -.794E+01 -.101E+04 0.101E+01 0.100E+01 0.568E+01 0.232E-02 -.928E-03 0.674E-02 0.639E+01 -.175E+02 -.271E+03 -.787E+01 0.180E+02 0.266E+03 0.150E+01 -.545E+00 0.511E+01 0.448E-03 -.218E-03 0.142E-01 0.798E+01 0.690E+01 0.100E+04 -.906E+01 -.794E+01 -.101E+04 0.101E+01 0.100E+01 0.568E+01 0.125E-02 -.153E-02 0.150E-01 -.149E+03 0.117E+03 -.338E+03 0.179E+03 -.140E+03 0.342E+03 -.297E+02 0.229E+02 -.357E+01 -.321E-03 0.485E-03 0.124E-01 0.205E+03 -.176E+03 0.111E+04 -.236E+03 0.209E+03 -.112E+04 0.309E+02 -.325E+02 0.137E+02 -.685E-02 0.813E-02 0.669E-02 -.149E+03 0.117E+03 -.338E+03 0.179E+03 -.140E+03 0.342E+03 -.297E+02 0.229E+02 -.357E+01 -.330E-03 0.465E-03 0.126E-01 0.205E+03 -.176E+03 0.111E+04 -.236E+03 0.209E+03 -.112E+04 0.309E+02 -.325E+02 0.137E+02 0.248E-03 -.167E-02 0.681E-02 0.154E+02 -.127E+03 -.685E+03 -.185E+02 0.148E+03 0.713E+03 0.309E+01 -.222E+02 -.278E+02 -.146E-05 -.313E-02 0.126E-01 0.295E+01 0.216E+03 0.127E+04 -.297E+01 -.254E+03 -.131E+04 0.492E-01 0.377E+02 0.372E+02 -.669E-03 0.380E-02 0.250E-02 0.154E+02 -.127E+03 -.685E+03 -.185E+02 0.148E+03 0.713E+03 0.309E+01 -.222E+02 -.278E+02 -.164E-04 -.326E-02 0.125E-01 0.295E+01 0.216E+03 0.127E+04 -.297E+01 -.254E+03 -.131E+04 0.492E-01 0.377E+02 0.372E+02 -.756E-03 -.687E-02 -.315E-02 -.411E+02 -.123E+03 0.223E+03 0.491E+02 0.144E+03 -.267E+03 -.793E+01 -.212E+02 0.439E+02 -.714E-03 -.142E-03 0.187E-01 0.675E+02 0.114E+03 0.551E+03 -.742E+02 -.129E+03 -.522E+03 0.655E+01 0.151E+02 -.292E+02 -.332E-02 0.306E-03 0.925E-02 -.411E+02 -.123E+03 0.223E+03 0.491E+02 0.144E+03 -.267E+03 -.793E+01 -.212E+02 0.439E+02 -.837E-03 -.733E-03 0.184E-01 0.676E+02 0.114E+03 0.551E+03 -.742E+02 -.129E+03 -.522E+03 0.655E+01 0.151E+02 -.292E+02 -.537E-02 -.577E-02 0.205E-01 0.197E+03 0.123E+03 -.256E+03 -.233E+03 -.148E+03 0.254E+03 0.366E+02 0.254E+02 0.186E+01 0.933E-03 -.149E-02 0.139E-01 -.268E+03 -.940E+02 0.101E+04 0.307E+03 0.111E+03 -.102E+04 -.390E+02 -.174E+02 0.368E+01 -.188E-02 -.420E-02 0.859E-02 0.197E+03 0.123E+03 -.256E+03 -.233E+03 -.148E+03 0.254E+03 0.366E+02 0.254E+02 0.186E+01 0.883E-03 -.150E-02 0.135E-01 -.268E+03 -.940E+02 0.101E+04 0.307E+03 0.111E+03 -.102E+04 -.390E+02 -.174E+02 0.368E+01 0.735E-02 0.203E-02 0.110E-01 -.951E+01 -.202E+02 0.212E+03 -.121E+02 0.178E+02 -.242E+03 0.215E+02 0.247E+01 0.307E+02 -.137E-02 0.417E-02 0.133E-01 0.346E+02 0.486E+02 0.599E+03 -.311E+02 -.605E+02 -.568E+03 -.352E+01 0.120E+02 -.307E+02 -.277E-02 -.332E-02 0.138E-01 -.951E+01 -.202E+02 0.212E+03 -.121E+02 0.178E+02 -.242E+03 0.215E+02 0.247E+01 0.307E+02 -.163E-02 0.301E-02 0.137E-01 0.346E+02 0.486E+02 0.599E+03 -.311E+02 -.605E+02 -.568E+03 -.352E+01 0.120E+02 -.307E+02 0.148E-03 -.904E-02 0.129E-01 -.330E+02 0.340E+02 0.257E+02 0.714E+02 -.484E+02 -.269E+02 -.384E+02 0.144E+02 0.109E+01 -.138E-02 -.108E-02 0.163E-01 0.441E+02 -.579E+02 0.763E+03 -.704E+02 0.676E+02 -.751E+03 0.264E+02 -.972E+01 -.118E+02 0.212E-02 -.134E-02 0.150E-01 -.330E+02 0.340E+02 0.257E+02 0.714E+02 -.484E+02 -.269E+02 -.384E+02 0.144E+02 0.109E+01 -.159E-02 -.277E-03 0.162E-01 0.441E+02 -.579E+02 0.763E+03 -.704E+02 0.676E+02 -.751E+03 0.264E+02 -.972E+01 -.118E+02 0.435E-02 0.683E-02 0.152E-01 0.524E+02 -.708E+01 0.218E+03 -.812E+02 0.246E+02 -.199E+03 0.290E+02 -.176E+02 -.187E+02 0.691E-02 0.115E-02 0.179E-01 -.443E+02 -.408E+00 0.486E+03 0.302E+02 -.193E+02 -.461E+03 0.142E+02 0.199E+02 -.250E+02 0.477E-02 0.449E-02 0.911E-02 0.524E+02 -.708E+01 0.218E+03 -.812E+02 0.246E+02 -.199E+03 0.290E+02 -.176E+02 -.187E+02 0.732E-02 0.658E-03 0.149E-01 -.443E+02 -.407E+00 0.486E+03 0.302E+02 -.193E+02 -.461E+03 0.142E+02 0.199E+02 -.250E+02 0.674E-02 0.336E-02 0.130E-01 0.198E+02 0.184E+02 -.767E+03 -.297E+02 -.193E+02 0.794E+03 0.977E+01 0.781E+00 -.275E+02 -.217E-02 0.337E-02 0.107E-01 -.458E+02 0.514E+01 -.982E+03 0.322E+02 0.684E+01 0.947E+03 0.136E+02 -.120E+02 0.352E+02 0.163E-02 0.300E-02 0.739E-02 0.198E+02 0.184E+02 -.767E+03 -.297E+02 -.193E+02 0.794E+03 0.977E+01 0.781E+00 -.275E+02 -.218E-02 0.329E-02 0.107E-01 -.458E+02 0.514E+01 -.982E+03 0.322E+02 0.684E+01 0.947E+03 0.136E+02 -.120E+02 0.352E+02 0.163E-02 0.299E-02 0.736E-02 -.329E+01 -.534E+01 -.818E+03 0.142E+02 -.124E+02 0.842E+03 -.110E+02 0.178E+02 -.243E+02 -.173E-02 0.397E-02 0.115E-01 -.886E+01 0.850E+01 -.104E+04 0.456E+02 -.160E+01 0.105E+04 -.367E+02 -.685E+01 -.676E+01 -.365E-03 -.495E-03 0.593E-02 -.329E+01 -.534E+01 -.818E+03 0.142E+02 -.124E+02 0.842E+03 -.110E+02 0.178E+02 -.243E+02 -.173E-02 0.404E-02 0.115E-01 -.886E+01 0.850E+01 -.104E+04 0.456E+02 -.160E+01 0.105E+04 -.367E+02 -.685E+01 -.676E+01 -.365E-03 -.490E-03 0.596E-02 0.797E+01 -.479E+02 -.106E+04 -.966E+01 0.603E+02 0.102E+04 0.170E+01 -.124E+02 0.406E+02 -.830E-03 0.950E-03 0.336E-02 -.172E+02 0.347E+01 -.504E+03 0.197E+02 -.414E+01 0.533E+03 -.243E+01 0.706E+00 -.291E+02 0.164E-02 0.627E-03 0.906E-02 0.797E+01 -.479E+02 -.106E+04 -.966E+01 0.603E+02 0.102E+04 0.170E+01 -.124E+02 0.406E+02 -.827E-03 0.955E-03 0.336E-02 -.172E+02 0.347E+01 -.504E+03 0.197E+02 -.414E+01 0.533E+03 -.243E+01 0.706E+00 -.291E+02 0.163E-02 0.670E-03 0.922E-02 0.608E+00 -.372E+02 -.458E+02 -.201E+01 0.421E+02 0.524E+02 0.144E+01 -.489E+01 -.656E+01 -.284E-04 0.163E-03 0.224E-02 -.155E+00 0.231E+02 0.186E+03 0.235E+01 -.265E+02 -.192E+03 -.222E+01 0.334E+01 0.606E+01 -.140E-02 0.873E-03 0.297E-02 0.608E+00 -.372E+02 -.458E+02 -.201E+01 0.421E+02 0.524E+02 0.144E+01 -.489E+01 -.656E+01 -.467E-04 0.772E-04 0.232E-02 -.156E+00 0.231E+02 0.186E+03 0.235E+01 -.265E+02 -.192E+03 -.222E+01 0.334E+01 0.606E+01 -.241E-03 -.594E-03 0.229E-02 -.625E+02 0.200E+02 0.265E+02 0.698E+02 -.239E+02 -.258E+02 -.729E+01 0.381E+01 -.628E+00 0.675E-04 0.239E-03 0.230E-02 0.333E+02 -.221E+02 0.127E+03 -.380E+02 0.271E+02 -.129E+03 0.450E+01 -.516E+01 0.175E+01 -.240E-03 0.208E-03 0.191E-02 -.625E+02 0.200E+02 0.265E+02 0.698E+02 -.239E+02 -.258E+02 -.729E+01 0.381E+01 -.628E+00 0.703E-05 0.401E-04 0.234E-02 0.333E+02 -.221E+02 0.127E+03 -.380E+02 0.271E+02 -.129E+03 0.450E+01 -.516E+01 0.175E+01 0.793E-04 -.101E-02 0.258E-02 0.487E+02 0.348E+02 0.265E+02 -.555E+02 -.391E+02 -.277E+02 0.672E+01 0.444E+01 0.119E+01 0.249E-03 0.334E-04 0.244E-02 -.375E+02 -.257E+02 0.119E+03 0.438E+02 0.295E+02 -.119E+03 -.630E+01 -.375E+01 -.336E+00 -.570E-03 -.598E-03 0.250E-02 0.487E+02 0.348E+02 0.265E+02 -.555E+02 -.391E+02 -.277E+02 0.672E+01 0.444E+01 0.119E+01 0.217E-03 0.180E-03 0.245E-02 -.375E+02 -.257E+02 0.119E+03 0.438E+02 0.295E+02 -.119E+03 -.630E+01 -.375E+01 -.336E+00 0.164E-03 0.585E-03 0.193E-02 0.263E+02 -.520E+02 -.197E+02 -.285E+02 0.594E+02 0.222E+02 0.222E+01 -.741E+01 -.249E+01 -.364E-04 -.208E-03 0.238E-02 -.139E+02 0.269E+02 0.193E+03 0.149E+02 -.328E+02 -.198E+03 -.102E+01 0.584E+01 0.500E+01 0.620E-04 -.503E-03 0.169E-02 0.263E+02 -.520E+02 -.197E+02 -.285E+02 0.594E+02 0.222E+02 0.222E+01 -.741E+01 -.249E+01 -.646E-04 -.115E-03 0.231E-02 -.139E+02 0.269E+02 0.193E+03 0.149E+02 -.328E+02 -.198E+03 -.102E+01 0.584E+01 0.500E+01 0.733E-03 0.168E-02 0.192E-02 -.654E+02 0.803E+01 0.277E+02 0.735E+02 -.907E+01 -.266E+02 -.804E+01 0.102E+01 -.121E+01 0.706E-04 -.353E-05 0.268E-02 0.425E+01 -.773E+01 0.156E+03 -.736E+01 0.872E+01 -.161E+03 0.330E+01 -.910E+00 0.551E+01 0.279E-03 0.235E-03 0.188E-02 -.654E+02 0.803E+01 0.277E+02 0.735E+02 -.907E+01 -.266E+02 -.804E+01 0.102E+01 -.121E+01 0.470E-04 -.729E-04 0.220E-02 0.425E+01 -.773E+01 0.156E+03 -.736E+01 0.872E+01 -.161E+03 0.330E+01 -.910E+00 0.551E+01 0.120E-02 -.143E-04 0.332E-02 0.210E+02 0.342E+02 0.959E+02 -.223E+02 -.386E+02 -.101E+03 0.138E+01 0.437E+01 0.480E+01 0.466E-04 -.207E-03 0.296E-02 -.614E+02 -.484E+02 0.950E+02 0.677E+02 0.535E+02 -.954E+02 -.634E+01 -.515E+01 0.359E+00 -.147E-03 -.181E-03 0.188E-02 0.210E+02 0.342E+02 0.959E+02 -.223E+02 -.386E+02 -.101E+03 0.138E+01 0.437E+01 0.480E+01 0.195E-03 -.138E-03 0.199E-02 -.614E+02 -.484E+02 0.950E+02 0.677E+02 0.535E+02 -.954E+02 -.634E+01 -.515E+01 0.359E+00 0.186E-04 -.855E-04 0.232E-02 0.212E+02 -.192E+02 -.609E+02 -.229E+02 0.234E+02 0.562E+02 0.187E+01 -.410E+01 0.463E+01 -.135E-03 0.291E-03 0.187E-02 0.309E+02 0.544E+02 -.231E+03 -.350E+02 -.596E+02 0.236E+03 0.412E+01 0.508E+01 -.511E+01 -.135E-03 0.586E-04 0.415E-03 0.212E+02 -.192E+02 -.609E+02 -.229E+02 0.234E+02 0.562E+02 0.187E+01 -.410E+01 0.463E+01 -.135E-03 0.275E-03 0.189E-02 0.309E+02 0.544E+02 -.231E+03 -.350E+02 -.596E+02 0.236E+03 0.412E+01 0.508E+01 -.511E+01 -.135E-03 0.577E-04 0.412E-03 -.361E+02 0.217E+02 -.910E+02 0.413E+02 -.249E+02 0.884E+02 -.513E+01 0.327E+01 0.251E+01 0.405E-03 -.481E-04 0.170E-02 -.806E+02 -.154E+02 -.203E+03 0.885E+02 0.168E+02 0.206E+03 -.773E+01 -.137E+01 -.282E+01 -.140E-04 0.902E-04 0.541E-03 -.361E+02 0.217E+02 -.910E+02 0.413E+02 -.249E+02 0.884E+02 -.513E+01 0.327E+01 0.251E+01 0.403E-03 -.651E-04 0.170E-02 -.806E+02 -.154E+02 -.203E+03 0.885E+02 0.168E+02 0.206E+03 -.773E+01 -.137E+01 -.282E+01 -.138E-04 0.886E-04 0.537E-03 0.295E+02 0.880E+01 -.917E+02 -.340E+02 -.112E+02 0.885E+02 0.460E+01 0.240E+01 0.329E+01 -.366E-04 0.105E-03 0.191E-02 0.744E+02 -.306E+02 -.206E+03 -.815E+02 0.337E+02 0.209E+03 0.709E+01 -.304E+01 -.296E+01 0.212E-03 -.249E-04 0.561E-03 0.295E+02 0.880E+01 -.917E+02 -.340E+02 -.112E+02 0.885E+02 0.460E+01 0.240E+01 0.329E+01 -.366E-04 0.121E-03 0.191E-02 0.744E+02 -.306E+02 -.206E+03 -.815E+02 0.337E+02 0.209E+03 0.709E+01 -.304E+01 -.296E+01 0.212E-03 -.234E-04 0.565E-03 -.489E+01 -.672E+02 -.103E+03 0.536E+01 0.750E+02 0.100E+03 -.479E+00 -.794E+01 0.228E+01 -.772E-04 -.305E-03 0.181E-02 0.946E+01 0.453E+02 -.128E+03 -.111E+02 -.508E+02 0.124E+03 0.170E+01 0.555E+01 0.395E+01 0.640E-04 0.305E-03 0.145E-02 -.489E+01 -.672E+02 -.103E+03 0.536E+01 0.750E+02 0.100E+03 -.479E+00 -.794E+01 0.228E+01 -.784E-04 -.297E-03 0.180E-02 0.946E+01 0.453E+02 -.128E+03 -.111E+02 -.508E+02 0.124E+03 0.170E+01 0.555E+01 0.395E+01 0.633E-04 0.302E-03 0.146E-02 0.681E+02 0.104E+02 -.230E+03 -.746E+02 -.117E+02 0.235E+03 0.653E+01 0.134E+01 -.476E+01 0.264E-03 -.679E-04 -.512E-03 0.344E+02 0.590E+01 -.263E+02 -.408E+02 -.680E+01 0.225E+02 0.643E+01 0.954E+00 0.376E+01 0.109E-03 0.110E-04 0.205E-02 0.681E+02 0.104E+02 -.230E+03 -.746E+02 -.117E+02 0.235E+03 0.653E+01 0.134E+01 -.476E+01 0.265E-03 -.671E-04 -.512E-03 0.344E+02 0.590E+01 -.263E+02 -.408E+02 -.680E+01 0.225E+02 0.643E+01 0.954E+00 0.376E+01 0.105E-03 0.178E-04 0.208E-02 -.698E+02 0.124E+01 -.228E+03 0.765E+02 -.181E+01 0.232E+03 -.689E+01 0.546E+00 -.442E+01 -.323E-03 0.113E-03 -.389E-03 -.341E+02 0.388E+01 -.161E+02 0.401E+02 -.438E+01 0.114E+02 -.598E+01 0.524E+00 0.469E+01 -.254E-03 -.240E-04 0.222E-02 -.698E+02 0.124E+01 -.228E+03 0.765E+02 -.181E+01 0.232E+03 -.689E+01 0.546E+00 -.442E+01 -.322E-03 0.113E-03 -.389E-03 -.341E+02 0.388E+01 -.161E+02 0.401E+02 -.438E+01 0.114E+02 -.598E+01 0.524E+00 0.469E+01 -.252E-03 -.328E-04 0.218E-02 ----------------------------------------------------------------------------------------------- -.431E+02 -.332E+02 -.114E+02 0.497E-13 0.215E-12 0.317E-11 0.430E+02 0.332E+02 0.108E+02 0.131E-01 0.172E-01 0.593E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08262 -0.06831 15.16586 0.020658 -0.058199 0.108483 3.52261 4.88198 15.16586 0.020658 -0.058199 0.108483 6.78860 9.02636 21.04756 -0.080945 -0.090115 0.159438 3.18337 4.07607 21.04756 -0.080945 -0.090115 0.159438 3.22027 8.14678 18.45490 0.003687 -0.127170 -0.062025 4.01232 1.82783 12.44591 -0.080207 -0.030289 0.013516 6.82550 3.19648 18.45490 0.003687 -0.127170 -0.062025 0.40709 6.77813 12.44591 -0.080207 -0.030289 0.013516 0.77966 2.26600 18.73783 -0.170924 0.057715 0.061162 6.61045 7.83397 12.21173 0.027201 -0.092394 0.087763 4.38490 7.21630 18.73783 -0.170924 0.057715 0.061162 3.00522 2.88368 12.21173 0.027201 -0.092394 0.087763 3.12895 9.12199 19.62978 -0.007698 -0.211436 -0.054503 4.01090 0.77850 11.44333 0.027677 0.105987 -0.014775 6.73418 4.17169 19.62978 -0.007698 -0.211436 -0.054503 0.40566 5.72879 11.44333 0.027677 0.105987 -0.014775 3.47451 8.83755 17.19977 0.018335 0.142564 0.054757 3.71660 1.17516 13.83775 -0.135312 0.025954 -0.059920 7.07974 3.88726 17.19977 0.018335 0.142564 0.054757 0.11136 6.12546 13.83775 -0.135312 0.025954 -0.059920 1.97770 7.34638 18.44589 -0.003713 -0.032841 0.102536 5.37216 2.46575 12.60064 -0.157705 -0.115877 0.101047 5.58294 2.39609 18.44589 -0.003713 -0.032841 0.102536 1.76692 7.41604 12.60064 -0.157705 -0.115877 0.101047 1.47486 0.67843 16.38674 -0.030448 0.106698 -0.062519 5.43284 9.08146 14.24706 0.030156 0.132714 -0.025784 5.08010 5.62872 16.38674 -0.030448 0.106698 -0.062519 1.82761 4.13117 14.24706 0.030156 0.132714 -0.025784 2.44080 4.94714 17.03926 0.003524 0.030941 -0.013286 4.94247 4.87703 13.75027 0.052323 -0.055152 -0.016324 6.04603 -0.00316 17.03926 0.003524 0.030941 -0.013286 1.33724 9.82732 13.75027 0.052323 -0.055152 -0.016324 0.24512 7.83912 15.80022 0.199910 -0.079190 0.061571 6.56332 1.92351 14.86538 0.026933 0.128179 -0.048323 3.85036 2.88883 15.80022 0.199910 -0.079190 0.061571 2.95808 6.87380 14.86538 0.026933 0.128179 -0.048323 1.03198 0.45217 20.50650 -0.093472 -0.084687 0.014655 1.04417 7.85904 22.07129 0.015023 0.031231 0.086324 4.63721 5.40247 20.50650 -0.093472 -0.084687 0.014655 4.64941 2.90874 22.07129 0.015023 0.031231 0.086324 1.52914 5.19116 20.78283 -0.043586 0.052829 -0.119389 1.96881 2.50889 21.99492 -0.029833 0.053574 0.022191 5.13438 0.24087 20.78283 -0.043586 0.052829 -0.119389 5.57404 7.45919 21.99492 -0.029833 0.053574 0.022191 3.16184 5.21401 23.02794 0.009982 0.061325 -0.075056 3.22245 2.81861 19.51303 0.036346 0.037623 -0.084039 6.76708 0.26371 23.02794 0.009982 0.061325 -0.075056 6.82768 7.76890 19.51303 0.036346 0.037623 -0.084039 1.32672 1.24054 17.16813 0.009417 0.024281 0.035904 5.74207 8.63098 13.40317 -0.008119 -0.093968 -0.042174 4.93195 6.19083 17.16813 0.009417 0.024281 0.035904 2.13684 3.68068 13.40317 -0.008119 -0.093968 -0.042174 2.34222 0.23752 16.48604 -0.061804 -0.032190 0.046504 4.80114 9.82087 13.98159 -0.098337 -0.146848 0.064963 5.94745 5.18782 16.48604 -0.061804 -0.032190 0.046504 1.19591 4.87057 13.98159 -0.098337 -0.146848 0.064963 1.61733 4.43129 16.90430 -0.102241 0.058208 0.000701 5.80801 5.37636 13.79312 -0.060956 0.029924 -0.058813 5.22257 9.38159 16.90430 -0.102241 0.058208 0.000701 2.20278 0.42606 13.79312 -0.060956 0.029924 -0.058813 2.15022 5.83586 17.33480 -0.043879 -0.052452 0.006840 5.08528 4.12754 13.11775 -0.023065 -0.024906 0.004390 5.75546 0.88556 17.33480 -0.043879 -0.052452 0.006840 1.48004 9.07783 13.11775 -0.023065 -0.024906 0.004390 1.20603 7.71240 15.93707 0.045537 0.005193 -0.080368 6.05387 2.07848 13.98977 0.183647 0.055474 -0.046770 4.81126 2.76210 15.93707 0.045537 0.005193 -0.080368 2.44863 7.02878 13.98977 0.183647 0.055474 -0.046770 0.06102 7.16770 15.05426 0.060927 0.063957 -0.045765 0.11190 2.54286 14.81041 -0.017906 -0.058421 -0.022718 3.66626 2.21740 15.05426 0.060927 0.063957 -0.045765 3.71713 7.49316 14.81041 -0.017906 -0.058421 -0.022718 0.74966 1.10248 19.76818 0.139589 0.088310 -0.076282 0.58527 7.26266 22.69385 0.006992 -0.087436 -0.069969 4.35489 6.05278 19.76818 0.139589 0.088310 -0.076282 4.19051 2.31237 22.69385 0.006992 -0.087436 -0.069969 1.82403 9.84818 20.10724 0.098741 0.041239 -0.046547 1.93842 8.01092 22.42216 0.127406 0.041471 -0.043699 5.42927 4.89788 20.10724 0.098741 0.041239 -0.046547 5.54365 3.06062 22.42216 0.127406 0.041471 -0.043699 0.75824 4.79618 20.22608 0.067504 0.014696 0.086724 1.12594 2.85699 22.33512 -0.069157 0.022620 0.073191 4.36348 -0.15411 20.22608 0.067504 0.014696 0.086724 4.73117 7.80728 22.33512 -0.069157 0.022620 0.073191 1.58594 6.12762 20.50729 0.007754 -0.062059 -0.080276 1.69778 1.71669 21.42683 0.052002 0.058619 0.013802 5.19118 1.17732 20.50729 0.007754 -0.062059 -0.080276 5.30302 6.66699 21.42683 0.052002 0.058619 0.013802 2.39991 5.04674 23.61702 0.067042 0.001245 0.031283 2.37301 2.69261 19.00787 0.058273 0.061967 -0.011788 6.00515 0.09645 23.61702 0.067042 0.001245 0.031283 5.97825 7.64290 19.00787 0.058273 0.061967 -0.011788 0.36130 0.18822 23.57840 -0.086712 -0.034702 0.030499 0.39293 7.70342 18.89362 0.009433 0.035795 -0.007127 3.96654 5.13852 23.57840 -0.086712 -0.034702 0.030499 3.99816 2.75312 18.89362 0.009433 0.035795 -0.007127 ----------------------------------------------------------------------------------- total drift: 0.000275 -0.004663 0.005555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3407190064 eV energy without entropy= -502.2974332482 energy(sigma->0) = -502.31907613 d Force = 0.3176182E-01[ 0.233E-01, 0.402E-01] d Energy = 0.3172127E-01 0.406E-04 d Force =-0.1164131E+02[-0.116E+02,-0.117E+02] d Ewald =-0.1164163E+02 0.317E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031721 1 .order -0.031762 -0.040236 -0.023287 (g-gl).g = 0.116E+00 g.g = 0.161E+00 gl.gl = 0.272E+00 g(Force) = 0.161E+00 g(Stress)= 0.000E+00 ortho = 0.117E-01 gamma = 0.42557 trial = 0.24291 opt step = 0.57667 (harmonic = 0.57667) maximal distance =0.01589273 next E = -502.356758 (d E = -0.04776) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2434937E-02 (-0.9111337E+00) number of electron 319.9999984 magnetization augmentation part 24.2968390 magnetization free energy = -0.497285550182E+03 energy without entropy= -0.497245348894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5225845E-01 (-0.1975039E-01) number of electron 319.9999985 magnetization augmentation part 24.1130060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1175 0.1175 free energy = -0.497337808631E+03 energy without entropy= -0.497273002709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2978559E-01 (-0.1248938E-01) number of electron 319.9999984 magnetization augmentation part 24.3281105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4667 0.8638 0.0695 free energy = -0.497308023037E+03 energy without entropy= -0.497283170910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6432705E-02 (-0.3310520E-03) number of electron 319.9999984 magnetization augmentation part 24.3071116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 0.0702 0.9809 2.0517 free energy = -0.497301590332E+03 energy without entropy= -0.497266601211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7426436E-02 (-0.1892804E-02) number of electron 319.9999984 magnetization augmentation part 24.2392395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 2.1865 0.9757 0.0707 0.0798 free energy = -0.497309016768E+03 energy without entropy= -0.497258468708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6823942E-02 (-0.4008773E-02) number of electron 319.9999984 magnetization augmentation part 24.2513543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 2.3027 0.8754 0.8258 0.0700 0.0681 free energy = -0.497302192826E+03 energy without entropy= -0.497248569676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2022637E-02 (-0.1521586E-03) number of electron 319.9999984 magnetization augmentation part 24.2821013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 2.4167 1.0750 1.0750 0.8795 0.0700 0.0681 free energy = -0.497300170189E+03 energy without entropy= -0.497255121067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1103092E-04 (-0.1516799E-04) number of electron 319.9999984 magnetization augmentation part 24.2814651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 2.4751 1.2411 1.2411 0.8995 0.8995 0.0700 0.0681 free energy = -0.497300181220E+03 energy without entropy= -0.497255192655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3577573E-04 (-0.2726681E-05) number of electron 319.9999984 magnetization augmentation part 24.2869810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 2.5117 1.7097 1.0102 1.0102 1.1009 0.8502 0.0700 0.0681 free energy = -0.497300145445E+03 energy without entropy= -0.497256917617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2295856E-05 (-0.6471122E-06) number of electron 319.9999984 magnetization augmentation part 24.2869810 magnetization free energy = -0.497300147740E+03 energy without entropy= -0.497256779349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3089 2 -41.3089 3 -44.4342 4 -44.4342 5 -99.3189 6 -96.2197 7 -99.3189 8 -96.2197 9 -79.1748 10 -75.9728 11 -79.1748 12 -75.9729 13 -79.3070 14 -75.7228 15 -79.3070 16 -75.7227 17 -78.6260 18 -76.3136 19 -78.6260 20 -76.3137 21 -78.8725 22 -76.2050 23 -78.8725 24 -76.2049 25 -78.1566 26 -76.9691 27 -78.1566 28 -76.9691 29 -78.1630 30 -76.6577 31 -78.1630 32 -76.6577 33 -77.3530 34 -77.4443 35 -77.3530 36 -77.4443 37 -80.2013 38 -81.5443 39 -80.2013 40 -81.5443 41 -80.0788 42 -80.8591 43 -80.0788 44 -80.8591 45 -81.5710 46 -79.5209 47 -81.5710 48 -79.5209 49 -42.1248 50 -40.0311 51 -42.1248 52 -40.0311 53 -41.8465 54 -40.0069 55 -41.8465 56 -40.0069 57 -41.8375 58 -39.9082 59 -41.8375 60 -39.9082 61 -41.9510 62 -39.9929 63 -41.9510 64 -39.9929 65 -41.3597 66 -40.0954 67 -41.3597 68 -40.0954 69 -40.1263 70 -41.2772 71 -40.1262 72 -41.2772 73 -42.9714 74 -45.2118 75 -42.9714 76 -45.2118 77 -42.9855 78 -45.3745 79 -42.9855 80 -45.3745 81 -42.6641 82 -44.9120 83 -42.6641 84 -44.9120 85 -43.9896 86 -43.7061 87 -43.9896 88 -43.7061 89 -45.3580 90 -42.8198 91 -45.3580 92 -42.8198 93 -45.3272 94 -42.7259 95 -45.3272 96 -42.7259 E-fermi : -2.1111 XC(G=0): -4.3984 alpha+bet : -3.1374 Fermi energy: -2.1110608537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7475 2.00000 2 -27.7331 2.00000 3 -26.3048 2.00000 4 -26.2604 2.00000 5 -26.1608 2.00000 6 -26.1228 2.00000 7 -25.5163 2.00000 8 -25.5104 2.00000 9 -24.8583 2.00000 10 -24.7562 2.00000 11 -24.6570 2.00000 12 -24.6549 2.00000 13 -24.6428 2.00000 14 -24.6292 2.00000 15 -24.1663 2.00000 16 -24.1589 2.00000 17 -23.6464 2.00000 18 -23.6352 2.00000 19 -23.5350 2.00000 20 -23.4996 2.00000 21 -23.4725 2.00000 22 -23.4292 2.00000 23 -22.9509 2.00000 24 -22.8879 2.00000 25 -22.8237 2.00000 26 -22.8142 2.00000 27 -22.1538 2.00000 28 -22.1354 2.00000 29 -21.9773 2.00000 30 -21.9667 2.00000 31 -21.5964 2.00000 32 -21.5076 2.00000 33 -21.3283 2.00000 34 -21.2646 2.00000 35 -20.5577 2.00000 36 -20.5413 2.00000 37 -20.4997 2.00000 38 -20.4655 2.00000 39 -20.3283 2.00000 40 -20.2508 2.00000 41 -14.2724 2.00000 42 -14.1971 2.00000 43 -14.1091 2.00000 44 -14.0727 2.00000 45 -14.0629 2.00000 46 -13.8283 2.00000 47 -13.2631 2.00000 48 -13.2622 2.00000 49 -12.9974 2.00000 50 -12.7990 2.00000 51 -12.6615 2.00000 52 -12.5152 2.00000 53 -12.3729 2.00000 54 -12.1685 2.00000 55 -11.6146 2.00000 56 -11.4218 2.00000 57 -11.2476 2.00000 58 -11.1965 2.00000 59 -11.0980 2.00000 60 -11.0136 2.00000 61 -10.9349 2.00000 62 -10.9072 2.00000 63 -10.8277 2.00000 64 -10.7601 2.00000 65 -10.7175 2.00000 66 -10.5924 2.00000 67 -10.5867 2.00000 68 -10.4020 2.00000 69 -10.2944 2.00000 70 -10.2312 2.00000 71 -10.0883 2.00000 72 -10.0353 2.00000 73 -9.9778 2.00000 74 -9.9481 2.00000 75 -9.9208 2.00000 76 -9.8053 2.00000 77 -9.5822 2.00000 78 -9.5468 2.00000 79 -9.5136 2.00000 80 -9.4633 2.00000 81 -9.4486 2.00000 82 -9.3771 2.00000 83 -9.2320 2.00000 84 -9.0796 2.00000 85 -9.0268 2.00000 86 -8.8212 2.00000 87 -8.7210 2.00000 88 -8.6929 2.00000 89 -8.3398 2.00000 90 -8.3383 2.00000 91 -8.1479 2.00000 92 -8.1051 2.00000 93 -8.0804 2.00000 94 -8.0700 2.00000 95 -8.0142 2.00000 96 -7.9332 2.00000 97 -7.8255 2.00000 98 -7.7772 2.00000 99 -7.7704 2.00000 100 -7.7334 2.00000 101 -7.5480 2.00000 102 -7.5106 2.00000 103 -7.5036 2.00000 104 -7.4377 2.00000 105 -7.4375 2.00000 106 -7.4149 2.00000 107 -7.3243 2.00000 108 -7.3002 2.00000 109 -7.2156 2.00000 110 -7.1391 2.00000 111 -7.0661 2.00000 112 -7.0595 2.00000 113 -7.0297 2.00000 114 -6.9833 2.00000 115 -6.9072 2.00000 116 -6.9006 2.00000 117 -6.8647 2.00000 118 -6.8279 2.00000 119 -6.6774 2.00000 120 -6.5934 2.00000 121 -6.5257 2.00000 122 -6.4996 2.00000 123 -6.4638 2.00000 124 -6.4454 2.00000 125 -6.1583 2.00000 126 -6.0521 2.00000 127 -5.5327 2.00000 128 -5.5047 2.00000 129 -5.3507 2.00000 130 -5.3150 2.00000 131 -5.2754 2.00000 132 -5.2362 2.00000 133 -5.1601 2.00000 134 -5.1299 2.00000 135 -5.0480 2.00000 136 -5.0262 2.00000 137 -4.9114 2.00000 138 -4.7698 2.00000 139 -4.7201 2.00000 140 -4.5740 2.00000 141 -4.5433 2.00000 142 -4.4927 2.00000 143 -4.4154 2.00000 144 -4.3392 2.00000 145 -4.2504 2.00000 146 -4.1831 2.00000 147 -4.1094 2.00000 148 -4.0662 2.00000 149 -3.9992 2.00000 150 -3.9757 2.00000 151 -3.9057 2.00000 152 -3.8901 2.00000 153 -3.5493 2.00000 154 -3.4965 2.00000 155 -2.6167 2.00000 156 -2.5270 2.00000 157 -2.4623 2.00000 158 -2.3700 2.00000 159 -2.3084 2.00000 160 -2.1536 1.77119 161 -2.1363 1.52514 162 -1.2374 0.00000 163 -0.8850 0.00000 164 -0.2452 0.00000 165 0.2494 0.00000 166 0.6190 0.00000 167 0.9366 0.00000 168 1.2006 0.00000 169 1.2693 0.00000 170 1.4862 0.00000 171 1.5206 0.00000 172 1.9935 0.00000 173 2.1856 0.00000 174 2.3655 0.00000 175 2.4149 0.00000 176 2.5699 0.00000 177 2.6556 0.00000 178 2.7363 0.00000 179 3.0164 0.00000 180 3.0231 0.00000 181 3.1903 0.00000 182 3.1949 0.00000 183 3.2435 0.00000 184 3.4777 0.00000 185 3.5179 0.00000 186 3.6642 0.00000 187 3.6984 0.00000 188 3.7448 0.00000 189 3.9016 0.00000 190 3.9347 0.00000 191 4.0109 0.00000 192 4.0627 0.00000 193 4.0784 0.00000 194 4.1528 0.00000 195 4.2909 0.00000 196 4.3265 0.00000 197 4.3599 0.00000 198 4.3964 0.00000 199 4.4933 0.00000 200 4.4966 0.00000 201 4.5971 0.00000 202 4.6606 0.00000 203 4.7340 0.00000 204 4.9291 0.00000 205 4.9564 0.00000 206 5.0078 0.00000 207 5.0549 0.00000 208 5.1058 0.00000 209 5.2090 0.00000 210 5.2499 0.00000 211 5.3364 0.00000 212 5.3650 0.00000 213 5.4754 0.00000 214 5.5098 0.00000 215 5.5520 0.00000 216 5.5696 0.00000 217 5.6425 0.00000 218 5.6520 0.00000 219 5.7209 0.00000 220 5.7285 0.00000 221 5.8149 0.00000 222 5.8815 0.00000 223 5.9690 0.00000 224 6.0419 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7415 2.00000 2 -27.7343 2.00000 3 -26.2942 2.00000 4 -26.2722 2.00000 5 -26.1499 2.00000 6 -26.1311 2.00000 7 -25.5163 2.00000 8 -25.5134 2.00000 9 -24.8147 2.00000 10 -24.7403 2.00000 11 -24.7017 2.00000 12 -24.6680 2.00000 13 -24.6532 2.00000 14 -24.6461 2.00000 15 -24.2096 2.00000 16 -24.2066 2.00000 17 -23.6165 2.00000 18 -23.6130 2.00000 19 -23.5332 2.00000 20 -23.5182 2.00000 21 -23.4020 2.00000 22 -23.3867 2.00000 23 -22.9679 2.00000 24 -22.9404 2.00000 25 -22.7951 2.00000 26 -22.7848 2.00000 27 -22.1474 2.00000 28 -22.1374 2.00000 29 -21.9843 2.00000 30 -21.9782 2.00000 31 -21.5658 2.00000 32 -21.5189 2.00000 33 -21.3157 2.00000 34 -21.2871 2.00000 35 -20.5477 2.00000 36 -20.5406 2.00000 37 -20.5019 2.00000 38 -20.4841 2.00000 39 -20.3020 2.00000 40 -20.2634 2.00000 41 -14.2652 2.00000 42 -14.1862 2.00000 43 -14.1396 2.00000 44 -14.1020 2.00000 45 -14.0606 2.00000 46 -14.0421 2.00000 47 -13.2720 2.00000 48 -13.2716 2.00000 49 -12.9851 2.00000 50 -12.8629 2.00000 51 -12.7168 2.00000 52 -12.5881 2.00000 53 -12.2427 2.00000 54 -11.9444 2.00000 55 -11.5308 2.00000 56 -11.3989 2.00000 57 -11.3180 2.00000 58 -11.3145 2.00000 59 -11.0589 2.00000 60 -11.0275 2.00000 61 -10.8430 2.00000 62 -10.8193 2.00000 63 -10.7853 2.00000 64 -10.6948 2.00000 65 -10.6097 2.00000 66 -10.5896 2.00000 67 -10.5530 2.00000 68 -10.4675 2.00000 69 -10.2847 2.00000 70 -10.2705 2.00000 71 -10.1092 2.00000 72 -10.0464 2.00000 73 -9.8977 2.00000 74 -9.8856 2.00000 75 -9.8168 2.00000 76 -9.7383 2.00000 77 -9.6766 2.00000 78 -9.6085 2.00000 79 -9.5707 2.00000 80 -9.5109 2.00000 81 -9.4111 2.00000 82 -9.3098 2.00000 83 -9.1762 2.00000 84 -9.0707 2.00000 85 -9.0578 2.00000 86 -8.9494 2.00000 87 -8.7163 2.00000 88 -8.7041 2.00000 89 -8.3747 2.00000 90 -8.3489 2.00000 91 -8.1219 2.00000 92 -8.0856 2.00000 93 -8.0751 2.00000 94 -8.0634 2.00000 95 -8.0365 2.00000 96 -7.9239 2.00000 97 -7.8791 2.00000 98 -7.8263 2.00000 99 -7.7720 2.00000 100 -7.7276 2.00000 101 -7.6445 2.00000 102 -7.5731 2.00000 103 -7.4883 2.00000 104 -7.4428 2.00000 105 -7.4373 2.00000 106 -7.4189 2.00000 107 -7.3233 2.00000 108 -7.2582 2.00000 109 -7.1686 2.00000 110 -7.1592 2.00000 111 -7.1039 2.00000 112 -7.0681 2.00000 113 -6.9929 2.00000 114 -6.9927 2.00000 115 -6.9454 2.00000 116 -6.9149 2.00000 117 -6.8143 2.00000 118 -6.7684 2.00000 119 -6.6402 2.00000 120 -6.5992 2.00000 121 -6.5434 2.00000 122 -6.5264 2.00000 123 -6.4645 2.00000 124 -6.4513 2.00000 125 -6.1176 2.00000 126 -6.0510 2.00000 127 -5.6428 2.00000 128 -5.6359 2.00000 129 -5.4159 2.00000 130 -5.3791 2.00000 131 -5.2578 2.00000 132 -5.2305 2.00000 133 -5.2179 2.00000 134 -5.1552 2.00000 135 -5.0354 2.00000 136 -4.9617 2.00000 137 -4.8570 2.00000 138 -4.8356 2.00000 139 -4.7264 2.00000 140 -4.6788 2.00000 141 -4.5198 2.00000 142 -4.4600 2.00000 143 -4.3767 2.00000 144 -4.3734 2.00000 145 -4.2064 2.00000 146 -4.1852 2.00000 147 -4.0990 2.00000 148 -4.0815 2.00000 149 -3.9683 2.00000 150 -3.9646 2.00000 151 -3.9062 2.00000 152 -3.9039 2.00000 153 -3.5355 2.00000 154 -3.5057 2.00000 155 -2.5927 2.00000 156 -2.5474 2.00000 157 -2.3495 2.00000 158 -2.3194 2.00000 159 -2.1556 1.79194 160 -2.1467 1.68678 161 -2.0844 0.45133 162 -1.1938 0.00000 163 -0.8491 0.00000 164 -0.3338 0.00000 165 -0.1985 0.00000 166 0.4047 0.00000 167 0.5762 0.00000 168 1.1653 0.00000 169 1.4807 0.00000 170 1.7181 0.00000 171 1.9517 0.00000 172 1.9974 0.00000 173 2.3701 0.00000 174 2.5205 0.00000 175 2.5242 0.00000 176 2.7200 0.00000 177 2.8111 0.00000 178 2.8533 0.00000 179 2.9857 0.00000 180 3.0538 0.00000 181 3.1756 0.00000 182 3.1956 0.00000 183 3.4594 0.00000 184 3.4728 0.00000 185 3.5897 0.00000 186 3.6827 0.00000 187 3.7205 0.00000 188 3.7683 0.00000 189 3.8497 0.00000 190 3.8710 0.00000 191 3.9848 0.00000 192 3.9909 0.00000 193 4.0724 0.00000 194 4.1581 0.00000 195 4.1761 0.00000 196 4.2269 0.00000 197 4.3663 0.00000 198 4.4204 0.00000 199 4.4605 0.00000 200 4.5405 0.00000 201 4.5774 0.00000 202 4.6197 0.00000 203 4.6667 0.00000 204 4.7252 0.00000 205 4.7956 0.00000 206 4.8123 0.00000 207 5.0074 0.00000 208 5.0952 0.00000 209 5.1597 0.00000 210 5.1793 0.00000 211 5.3002 0.00000 212 5.3042 0.00000 213 5.3720 0.00000 214 5.4422 0.00000 215 5.5361 0.00000 216 5.5650 0.00000 217 5.6067 0.00000 218 5.6201 0.00000 219 5.7054 0.00000 220 5.7444 0.00000 221 5.8206 0.00000 222 5.8711 0.00000 223 5.9308 0.00000 224 6.0471 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7403 2.00000 2 -27.7403 2.00000 3 -26.2855 2.00000 4 -26.2855 2.00000 5 -26.1390 2.00000 6 -26.1390 2.00000 7 -25.5135 2.00000 8 -25.5135 2.00000 9 -24.8112 2.00000 10 -24.8112 2.00000 11 -24.6500 2.00000 12 -24.6500 2.00000 13 -24.6382 2.00000 14 -24.6382 2.00000 15 -24.1628 2.00000 16 -24.1628 2.00000 17 -23.6352 2.00000 18 -23.6352 2.00000 19 -23.5419 2.00000 20 -23.5419 2.00000 21 -23.4296 2.00000 22 -23.4296 2.00000 23 -22.9211 2.00000 24 -22.9211 2.00000 25 -22.8190 2.00000 26 -22.8190 2.00000 27 -22.1453 2.00000 28 -22.1452 2.00000 29 -21.9719 2.00000 30 -21.9719 2.00000 31 -21.5507 2.00000 32 -21.5507 2.00000 33 -21.2996 2.00000 34 -21.2996 2.00000 35 -20.5477 2.00000 36 -20.5477 2.00000 37 -20.4819 2.00000 38 -20.4818 2.00000 39 -20.2895 2.00000 40 -20.2895 2.00000 41 -14.2131 2.00000 42 -14.2131 2.00000 43 -14.0728 2.00000 44 -14.0728 2.00000 45 -14.0136 2.00000 46 -14.0136 2.00000 47 -13.2585 2.00000 48 -13.2585 2.00000 49 -12.8692 2.00000 50 -12.8692 2.00000 51 -12.5383 2.00000 52 -12.5383 2.00000 53 -12.3534 2.00000 54 -12.3534 2.00000 55 -11.4562 2.00000 56 -11.4562 2.00000 57 -11.2318 2.00000 58 -11.2318 2.00000 59 -11.1149 2.00000 60 -11.1149 2.00000 61 -10.9275 2.00000 62 -10.9275 2.00000 63 -10.7509 2.00000 64 -10.7509 2.00000 65 -10.6550 2.00000 66 -10.6550 2.00000 67 -10.4631 2.00000 68 -10.4631 2.00000 69 -10.2924 2.00000 70 -10.2924 2.00000 71 -10.1651 2.00000 72 -10.1651 2.00000 73 -9.9692 2.00000 74 -9.9692 2.00000 75 -9.6505 2.00000 76 -9.6505 2.00000 77 -9.6431 2.00000 78 -9.6431 2.00000 79 -9.5058 2.00000 80 -9.5058 2.00000 81 -9.3965 2.00000 82 -9.3965 2.00000 83 -9.1218 2.00000 84 -9.1217 2.00000 85 -9.0534 2.00000 86 -9.0534 2.00000 87 -8.7065 2.00000 88 -8.7065 2.00000 89 -8.3285 2.00000 90 -8.3285 2.00000 91 -8.0727 2.00000 92 -8.0727 2.00000 93 -8.0097 2.00000 94 -8.0097 2.00000 95 -7.9151 2.00000 96 -7.9151 2.00000 97 -7.7976 2.00000 98 -7.7976 2.00000 99 -7.7651 2.00000 100 -7.7651 2.00000 101 -7.6194 2.00000 102 -7.6194 2.00000 103 -7.4879 2.00000 104 -7.4879 2.00000 105 -7.4022 2.00000 106 -7.4022 2.00000 107 -7.3001 2.00000 108 -7.3001 2.00000 109 -7.2335 2.00000 110 -7.2335 2.00000 111 -7.0978 2.00000 112 -7.0978 2.00000 113 -7.0367 2.00000 114 -7.0367 2.00000 115 -6.8982 2.00000 116 -6.8982 2.00000 117 -6.7868 2.00000 118 -6.7868 2.00000 119 -6.6575 2.00000 120 -6.6575 2.00000 121 -6.5114 2.00000 122 -6.5114 2.00000 123 -6.4055 2.00000 124 -6.4055 2.00000 125 -6.1209 2.00000 126 -6.1209 2.00000 127 -5.5200 2.00000 128 -5.5200 2.00000 129 -5.3391 2.00000 130 -5.3391 2.00000 131 -5.2458 2.00000 132 -5.2458 2.00000 133 -5.1474 2.00000 134 -5.1474 2.00000 135 -5.0737 2.00000 136 -5.0737 2.00000 137 -4.7655 2.00000 138 -4.7655 2.00000 139 -4.6448 2.00000 140 -4.6448 2.00000 141 -4.5277 2.00000 142 -4.5277 2.00000 143 -4.4229 2.00000 144 -4.4229 2.00000 145 -4.2143 2.00000 146 -4.2143 2.00000 147 -4.0852 2.00000 148 -4.0852 2.00000 149 -3.9661 2.00000 150 -3.9661 2.00000 151 -3.9154 2.00000 152 -3.9154 2.00000 153 -3.5221 2.00000 154 -3.5221 2.00000 155 -2.5684 2.00000 156 -2.5684 2.00000 157 -2.3393 2.00000 158 -2.3393 2.00000 159 -2.1473 1.69482 160 -2.1473 1.69482 161 -2.0706 0.25280 162 -2.0706 0.25280 163 -0.1708 0.00000 164 -0.1708 0.00000 165 0.5188 0.00000 166 0.5188 0.00000 167 0.8884 0.00000 168 0.8884 0.00000 169 1.1834 0.00000 170 1.1834 0.00000 171 1.5565 0.00000 172 1.5565 0.00000 173 2.3561 0.00000 174 2.3561 0.00000 175 2.5153 0.00000 176 2.5153 0.00000 177 2.9209 0.00000 178 2.9209 0.00000 179 3.1770 0.00000 180 3.1771 0.00000 181 3.3027 0.00000 182 3.3027 0.00000 183 3.3257 0.00000 184 3.3257 0.00000 185 3.5646 0.00000 186 3.5648 0.00000 187 3.7045 0.00000 188 3.7046 0.00000 189 3.8385 0.00000 190 3.8386 0.00000 191 4.0250 0.00000 192 4.0251 0.00000 193 4.1129 0.00000 194 4.1129 0.00000 195 4.2043 0.00000 196 4.2043 0.00000 197 4.4267 0.00000 198 4.4270 0.00000 199 4.5135 0.00000 200 4.5136 0.00000 201 4.6295 0.00000 202 4.6303 0.00000 203 4.8436 0.00000 204 4.8436 0.00000 205 4.9305 0.00000 206 4.9305 0.00000 207 5.1040 0.00000 208 5.1043 0.00000 209 5.1992 0.00000 210 5.1993 0.00000 211 5.3408 0.00000 212 5.3408 0.00000 213 5.3925 0.00000 214 5.3927 0.00000 215 5.4351 0.00000 216 5.4354 0.00000 217 5.5380 0.00000 218 5.5380 0.00000 219 5.7299 0.00000 220 5.7300 0.00000 221 5.7948 0.00000 222 5.7951 0.00000 223 5.8884 0.00000 224 5.8886 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7405 2.00000 2 -27.7353 2.00000 3 -26.2935 2.00000 4 -26.2721 2.00000 5 -26.1548 2.00000 6 -26.1272 2.00000 7 -25.5154 2.00000 8 -25.5148 2.00000 9 -24.8083 2.00000 10 -24.7612 2.00000 11 -24.6781 2.00000 12 -24.6734 2.00000 13 -24.6497 2.00000 14 -24.6495 2.00000 15 -24.2214 2.00000 16 -24.1976 2.00000 17 -23.6200 2.00000 18 -23.6042 2.00000 19 -23.5633 2.00000 20 -23.4931 2.00000 21 -23.4141 2.00000 22 -23.3748 2.00000 23 -22.9565 2.00000 24 -22.9518 2.00000 25 -22.7909 2.00000 26 -22.7896 2.00000 27 -22.1444 2.00000 28 -22.1405 2.00000 29 -21.9861 2.00000 30 -21.9784 2.00000 31 -21.5568 2.00000 32 -21.5197 2.00000 33 -21.3299 2.00000 34 -21.2790 2.00000 35 -20.5454 2.00000 36 -20.5428 2.00000 37 -20.5071 2.00000 38 -20.4790 2.00000 39 -20.3024 2.00000 40 -20.2629 2.00000 41 -14.2786 2.00000 42 -14.1869 2.00000 43 -14.1438 2.00000 44 -14.0937 2.00000 45 -14.0699 2.00000 46 -14.0202 2.00000 47 -13.2836 2.00000 48 -13.2597 2.00000 49 -12.9454 2.00000 50 -12.9017 2.00000 51 -12.6732 2.00000 52 -12.6564 2.00000 53 -12.2432 2.00000 54 -11.9173 2.00000 55 -11.4367 2.00000 56 -11.4068 2.00000 57 -11.2975 2.00000 58 -11.2549 2.00000 59 -11.2352 2.00000 60 -11.0952 2.00000 61 -10.8809 2.00000 62 -10.8113 2.00000 63 -10.7925 2.00000 64 -10.7224 2.00000 65 -10.6392 2.00000 66 -10.5260 2.00000 67 -10.5032 2.00000 68 -10.3701 2.00000 69 -10.3386 2.00000 70 -10.2017 2.00000 71 -10.1637 2.00000 72 -10.0658 2.00000 73 -9.9119 2.00000 74 -9.9068 2.00000 75 -9.7991 2.00000 76 -9.6871 2.00000 77 -9.6475 2.00000 78 -9.6118 2.00000 79 -9.5617 2.00000 80 -9.4334 2.00000 81 -9.3766 2.00000 82 -9.3274 2.00000 83 -9.2049 2.00000 84 -9.1170 2.00000 85 -9.0980 2.00000 86 -9.0935 2.00000 87 -8.7539 2.00000 88 -8.6594 2.00000 89 -8.3834 2.00000 90 -8.3156 2.00000 91 -8.0943 2.00000 92 -8.0757 2.00000 93 -8.0332 2.00000 94 -8.0119 2.00000 95 -7.9543 2.00000 96 -7.9371 2.00000 97 -7.8687 2.00000 98 -7.8260 2.00000 99 -7.7670 2.00000 100 -7.7418 2.00000 101 -7.5857 2.00000 102 -7.5710 2.00000 103 -7.5453 2.00000 104 -7.5442 2.00000 105 -7.4237 2.00000 106 -7.4026 2.00000 107 -7.3131 2.00000 108 -7.2289 2.00000 109 -7.1998 2.00000 110 -7.1754 2.00000 111 -7.1202 2.00000 112 -7.0891 2.00000 113 -7.0281 2.00000 114 -7.0098 2.00000 115 -6.9616 2.00000 116 -6.9167 2.00000 117 -6.8069 2.00000 118 -6.7361 2.00000 119 -6.6869 2.00000 120 -6.6684 2.00000 121 -6.5392 2.00000 122 -6.5363 2.00000 123 -6.3704 2.00000 124 -6.3532 2.00000 125 -6.1239 2.00000 126 -6.1176 2.00000 127 -5.6468 2.00000 128 -5.6305 2.00000 129 -5.4014 2.00000 130 -5.3737 2.00000 131 -5.2796 2.00000 132 -5.2396 2.00000 133 -5.1996 2.00000 134 -5.1352 2.00000 135 -5.0163 2.00000 136 -4.9847 2.00000 137 -4.8660 2.00000 138 -4.8361 2.00000 139 -4.7487 2.00000 140 -4.5912 2.00000 141 -4.5359 2.00000 142 -4.4850 2.00000 143 -4.4086 2.00000 144 -4.3706 2.00000 145 -4.2018 2.00000 146 -4.1874 2.00000 147 -4.0897 2.00000 148 -4.0727 2.00000 149 -3.9815 2.00000 150 -3.9513 2.00000 151 -3.9188 2.00000 152 -3.9079 2.00000 153 -3.5309 2.00000 154 -3.5054 2.00000 155 -2.6039 2.00000 156 -2.5460 2.00000 157 -2.3394 2.00000 158 -2.3202 2.00000 159 -2.1541 1.77687 160 -2.1475 1.69729 161 -1.7369 0.00000 162 -1.7181 0.00000 163 -0.7684 0.00000 164 -0.6837 0.00000 165 0.3122 0.00000 166 0.3775 0.00000 167 1.1062 0.00000 168 1.1178 0.00000 169 1.6302 0.00000 170 1.6899 0.00000 171 1.8249 0.00000 172 1.8431 0.00000 173 2.0990 0.00000 174 2.1950 0.00000 175 2.4783 0.00000 176 2.5865 0.00000 177 2.6836 0.00000 178 2.7575 0.00000 179 2.8996 0.00000 180 2.9828 0.00000 181 3.2986 0.00000 182 3.3343 0.00000 183 3.4339 0.00000 184 3.4979 0.00000 185 3.6125 0.00000 186 3.7085 0.00000 187 3.7708 0.00000 188 3.7837 0.00000 189 3.8161 0.00000 190 3.8935 0.00000 191 3.9680 0.00000 192 4.0273 0.00000 193 4.0980 0.00000 194 4.1038 0.00000 195 4.2744 0.00000 196 4.3797 0.00000 197 4.3864 0.00000 198 4.4520 0.00000 199 4.5574 0.00000 200 4.5666 0.00000 201 4.6117 0.00000 202 4.7057 0.00000 203 4.7653 0.00000 204 4.7728 0.00000 205 4.8685 0.00000 206 4.9777 0.00000 207 5.0597 0.00000 208 5.0669 0.00000 209 5.1902 0.00000 210 5.2472 0.00000 211 5.2866 0.00000 212 5.3381 0.00000 213 5.3800 0.00000 214 5.3838 0.00000 215 5.4898 0.00000 216 5.5684 0.00000 217 5.5933 0.00000 218 5.6357 0.00000 219 5.6612 0.00000 220 5.7215 0.00000 221 5.8179 0.00000 222 5.8250 0.00000 223 5.9198 0.00000 224 5.9605 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.674 0.000 0.001 -0.001 0.001 0.003 -0.002 9.674 30.918 0.002 0.006 -0.003 0.004 0.013 -0.006 0.000 0.002 6.931 0.001 -0.001 10.359 0.002 -0.001 0.001 0.006 0.001 6.931 0.001 0.002 10.360 0.001 -0.001 -0.003 -0.001 0.001 6.931 -0.001 0.001 10.358 0.001 0.004 10.359 0.002 -0.001 14.567 0.003 -0.002 0.003 0.013 0.002 10.360 0.001 0.003 14.570 0.002 -0.002 -0.006 -0.001 0.001 10.358 -0.002 0.002 14.566 -0.001 -0.001 -0.001 0.000 0.002 -0.001 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.002 -0.001 0.004 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.002 0.006 0.000 -0.003 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.900 -0.043 -0.005 -0.026 0.006 0.000 0.003 -0.002 0.005 0.000 -0.011 -0.008 0.007 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.005 -0.000 0.104 -0.001 0.002 -0.011 0.000 -0.000 -0.004 0.002 0.001 -0.002 -0.004 -0.026 0.001 -0.001 0.098 -0.005 0.000 -0.011 0.001 -0.003 -0.000 0.005 0.009 -0.011 0.006 -0.001 0.002 -0.005 0.112 -0.000 0.001 -0.012 -0.005 -0.002 0.005 -0.018 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.004 -0.003 -0.005 0.001 0.000 0.000 0.017 0.006 0.003 0.009 0.013 0.000 -0.000 0.002 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.013 0.003 0.004 0.013 -0.011 0.000 0.001 0.005 0.005 -0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 -0.008 0.001 -0.002 0.009 -0.018 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.007 -0.000 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.011 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289564 Edisp (eV): -5.05671 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78486.34335 78167.32450-84801.39948 -112.82255 832.61536 319.90100 Hartree 83185.95136 83341.17424-77360.08380 -104.39324 445.26537 200.58948 E(xc) -1467.98814 -1471.34322 -1472.24737 -0.20304 2.20434 0.64084 Local ************************157829.28625 225.02179 -1191.62073 -493.95961 n-local -844.03662 -842.34862 -851.00746 1.38280 4.23720 0.30370 augment 202.67616 214.97696 218.09408 -0.56244 -5.66824 -1.69199 Kinetic 6002.79367 6175.65171 6228.86253 -8.24962 -85.72583 -23.59178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.29632 -6.92267 -5.94977 -0.01412 0.24479 0.02430 ------------------------------------------------------------------------------------- Total 3.57202 0.30182 -1.70638 0.15958 1.55226 2.21595 in kB 3.08338 0.26054 -1.47295 0.13775 1.33991 1.91281 external pressure = 0.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.186E+01 -.394E+01 0.150E+03 -.157E+01 0.373E+01 -.150E+03 -.249E+00 0.167E+00 0.876E+00 -.708E-04 0.200E-03 0.383E-02 0.186E+01 -.394E+01 0.150E+03 -.157E+01 0.373E+01 -.150E+03 -.249E+00 0.167E+00 0.876E+00 -.539E-04 0.127E-03 0.382E-02 0.121E+01 -.514E+01 -.272E+03 -.139E+01 0.518E+01 0.270E+03 0.112E+00 -.115E+00 0.198E+01 -.171E-03 -.618E-04 0.226E-02 0.121E+01 -.514E+01 -.272E+03 -.139E+01 0.518E+01 0.270E+03 0.112E+00 -.115E+00 0.198E+01 -.171E-03 -.613E-04 0.226E-02 0.671E+01 -.169E+02 -.272E+03 -.820E+01 0.174E+02 0.267E+03 0.143E+01 -.655E+00 0.507E+01 0.133E-03 -.171E-03 0.109E-01 0.852E+01 0.635E+01 0.100E+04 -.954E+01 -.741E+01 -.101E+04 0.753E+00 0.110E+01 0.570E+01 -.347E-03 -.599E-03 0.989E-02 0.671E+01 -.169E+02 -.272E+03 -.820E+01 0.174E+02 0.267E+03 0.143E+01 -.655E+00 0.507E+01 0.132E-03 -.191E-03 0.109E-01 0.852E+01 0.635E+01 0.100E+04 -.954E+01 -.741E+01 -.101E+04 0.753E+00 0.110E+01 0.570E+01 -.346E-03 -.665E-03 0.970E-02 -.151E+03 0.118E+03 -.337E+03 0.181E+03 -.141E+03 0.340E+03 -.299E+02 0.230E+02 -.328E+01 0.833E-03 -.332E-03 0.113E-01 0.205E+03 -.177E+03 0.111E+04 -.235E+03 0.209E+03 -.112E+04 0.308E+02 -.324E+02 0.137E+02 -.386E-02 0.372E-02 0.495E-02 -.151E+03 0.118E+03 -.337E+03 0.181E+03 -.141E+03 0.340E+03 -.299E+02 0.230E+02 -.328E+01 0.831E-03 -.320E-03 0.113E-01 0.205E+03 -.177E+03 0.111E+04 -.235E+03 0.209E+03 -.112E+04 0.308E+02 -.324E+02 0.137E+02 -.327E-02 0.305E-02 0.509E-02 0.158E+02 -.127E+03 -.687E+03 -.189E+02 0.149E+03 0.715E+03 0.315E+01 -.222E+02 -.281E+02 0.362E-03 0.644E-03 0.113E-01 0.315E+01 0.216E+03 0.127E+04 -.328E+01 -.254E+03 -.131E+04 0.165E+00 0.377E+02 0.373E+02 -.144E-03 -.337E-02 -.111E-02 0.158E+02 -.127E+03 -.687E+03 -.189E+02 0.149E+03 0.715E+03 0.315E+01 -.222E+02 -.281E+02 0.361E-03 0.642E-03 0.113E-01 0.315E+01 0.216E+03 0.127E+04 -.328E+01 -.254E+03 -.131E+04 0.165E+00 0.377E+02 0.373E+02 -.152E-03 -.443E-02 -.191E-02 -.406E+02 -.124E+03 0.222E+03 0.485E+02 0.146E+03 -.266E+03 -.781E+01 -.213E+02 0.439E+02 0.465E-03 0.614E-03 0.107E-01 0.674E+02 0.114E+03 0.551E+03 -.742E+02 -.130E+03 -.522E+03 0.678E+01 0.151E+02 -.291E+02 -.136E-02 -.233E-02 0.151E-01 -.406E+02 -.124E+03 0.222E+03 0.485E+02 0.146E+03 -.266E+03 -.781E+01 -.213E+02 0.439E+02 0.458E-03 0.560E-03 0.107E-01 0.674E+02 0.114E+03 0.551E+03 -.742E+02 -.130E+03 -.522E+03 0.678E+01 0.151E+02 -.291E+02 -.138E-02 -.242E-02 0.152E-01 0.197E+03 0.124E+03 -.255E+03 -.234E+03 -.149E+03 0.253E+03 0.366E+02 0.255E+02 0.204E+01 -.683E-03 -.835E-03 0.109E-01 -.269E+03 -.942E+02 0.101E+04 0.308E+03 0.112E+03 -.102E+04 -.393E+02 -.174E+02 0.351E+01 0.444E-02 0.178E-02 0.757E-02 0.197E+03 0.124E+03 -.255E+03 -.234E+03 -.149E+03 0.253E+03 0.366E+02 0.255E+02 0.204E+01 -.685E-03 -.853E-03 0.108E-01 -.269E+03 -.942E+02 0.101E+04 0.308E+03 0.112E+03 -.102E+04 -.393E+02 -.174E+02 0.351E+01 0.527E-02 0.217E-02 0.755E-02 -.979E+01 -.200E+02 0.212E+03 -.116E+02 0.178E+02 -.243E+03 0.214E+02 0.230E+01 0.309E+02 -.534E-04 0.274E-03 0.112E-01 0.348E+02 0.472E+02 0.598E+03 -.316E+02 -.590E+02 -.567E+03 -.339E+01 0.121E+02 -.307E+02 -.116E-02 -.278E-03 0.117E-01 -.979E+01 -.200E+02 0.212E+03 -.116E+02 0.178E+02 -.243E+03 0.214E+02 0.230E+01 0.309E+02 -.876E-04 0.221E-03 0.112E-01 0.348E+02 0.472E+02 0.598E+03 -.316E+02 -.590E+02 -.567E+03 -.339E+01 0.121E+02 -.307E+02 -.935E-03 -.645E-03 0.117E-01 -.335E+02 0.343E+02 0.258E+02 0.720E+02 -.489E+02 -.266E+02 -.384E+02 0.146E+02 0.695E+00 -.291E-03 -.217E-04 0.112E-01 0.447E+02 -.567E+02 0.762E+03 -.710E+02 0.661E+02 -.750E+03 0.262E+02 -.950E+01 -.120E+02 0.186E-04 0.131E-02 0.104E-01 -.335E+02 0.343E+02 0.258E+02 0.720E+02 -.489E+02 -.266E+02 -.384E+02 0.146E+02 0.695E+00 -.302E-03 0.310E-04 0.112E-01 0.447E+02 -.567E+02 0.762E+03 -.710E+02 0.661E+02 -.750E+03 0.262E+02 -.950E+01 -.120E+02 0.159E-03 0.177E-02 0.105E-01 0.524E+02 -.714E+01 0.218E+03 -.811E+02 0.247E+02 -.198E+03 0.287E+02 -.176E+02 -.191E+02 0.568E-03 -.279E-03 0.117E-01 -.439E+02 0.377E+00 0.486E+03 0.297E+02 -.202E+02 -.461E+03 0.140E+02 0.197E+02 -.253E+02 0.804E-03 0.249E-04 0.110E-01 0.524E+02 -.714E+01 0.218E+03 -.811E+02 0.247E+02 -.198E+03 0.287E+02 -.176E+02 -.191E+02 0.441E-03 -.438E-03 0.115E-01 -.439E+02 0.377E+00 0.486E+03 0.297E+02 -.202E+02 -.461E+03 0.140E+02 0.197E+02 -.253E+02 0.934E-03 -.642E-05 0.112E-01 0.196E+02 0.188E+02 -.766E+03 -.294E+02 -.199E+02 0.794E+03 0.988E+01 0.925E+00 -.274E+02 0.547E-03 0.449E-03 0.868E-02 -.459E+02 0.481E+01 -.983E+03 0.324E+02 0.758E+01 0.948E+03 0.136E+02 -.123E+02 0.348E+02 0.680E-03 -.104E-03 0.587E-02 0.196E+02 0.188E+02 -.766E+03 -.294E+02 -.199E+02 0.794E+03 0.988E+01 0.925E+00 -.274E+02 0.547E-03 0.453E-03 0.868E-02 -.459E+02 0.481E+01 -.983E+03 0.324E+02 0.758E+01 0.948E+03 0.136E+02 -.123E+02 0.348E+02 0.683E-03 -.957E-04 0.588E-02 -.268E+01 -.469E+01 -.820E+03 0.134E+02 -.132E+02 0.845E+03 -.108E+02 0.176E+02 -.250E+02 -.818E-03 -.602E-03 0.825E-02 -.912E+01 0.828E+01 -.104E+04 0.458E+02 -.129E+01 0.105E+04 -.366E+02 -.688E+01 -.690E+01 -.142E-02 0.620E-03 0.562E-02 -.268E+01 -.469E+01 -.820E+03 0.134E+02 -.132E+02 0.845E+03 -.108E+02 0.176E+02 -.250E+02 -.819E-03 -.608E-03 0.824E-02 -.912E+01 0.828E+01 -.104E+04 0.458E+02 -.129E+01 0.105E+04 -.366E+02 -.688E+01 -.690E+01 -.142E-02 0.621E-03 0.561E-02 0.824E+01 -.485E+02 -.106E+04 -.101E+02 0.615E+02 0.102E+04 0.180E+01 -.130E+02 0.406E+02 -.337E-03 -.664E-03 0.274E-02 -.170E+02 0.324E+01 -.504E+03 0.197E+02 -.367E+01 0.533E+03 -.263E+01 0.516E+00 -.292E+02 -.573E-03 -.204E-03 0.982E-02 0.824E+01 -.485E+02 -.106E+04 -.101E+02 0.615E+02 0.102E+04 0.180E+01 -.130E+02 0.406E+02 -.334E-03 -.666E-03 0.273E-02 -.170E+02 0.324E+01 -.504E+03 0.197E+02 -.367E+01 0.533E+03 -.263E+01 0.516E+00 -.292E+02 -.571E-03 -.195E-03 0.983E-02 0.750E+00 -.370E+02 -.460E+02 -.219E+01 0.420E+02 0.527E+02 0.146E+01 -.490E+01 -.661E+01 0.394E-04 -.222E-04 0.177E-02 -.423E+00 0.229E+02 0.186E+03 0.272E+01 -.264E+02 -.193E+03 -.226E+01 0.335E+01 0.618E+01 -.581E-03 0.253E-03 0.204E-02 0.750E+00 -.370E+02 -.460E+02 -.219E+01 0.420E+02 0.527E+02 0.146E+01 -.490E+01 -.661E+01 0.375E-04 -.231E-04 0.178E-02 -.423E+00 0.229E+02 0.186E+03 0.272E+01 -.264E+02 -.193E+03 -.226E+01 0.335E+01 0.618E+01 -.526E-03 0.184E-03 0.204E-02 -.624E+02 0.202E+02 0.264E+02 0.696E+02 -.240E+02 -.257E+02 -.725E+01 0.381E+01 -.636E+00 -.408E-04 0.989E-04 0.183E-02 0.330E+02 -.220E+02 0.126E+03 -.375E+02 0.268E+02 -.128E+03 0.443E+01 -.508E+01 0.170E+01 0.112E-04 -.215E-03 0.198E-02 -.624E+02 0.202E+02 0.264E+02 0.696E+02 -.240E+02 -.257E+02 -.725E+01 0.381E+01 -.636E+00 -.482E-04 0.862E-04 0.184E-02 0.330E+02 -.220E+02 0.126E+03 -.375E+02 0.268E+02 -.128E+03 0.443E+01 -.508E+01 0.170E+01 0.577E-04 -.303E-03 0.201E-02 0.488E+02 0.346E+02 0.268E+02 -.557E+02 -.390E+02 -.279E+02 0.674E+01 0.443E+01 0.120E+01 0.635E-04 0.385E-04 0.183E-02 -.374E+02 -.261E+02 0.119E+03 0.438E+02 0.300E+02 -.119E+03 -.635E+01 -.382E+01 -.332E+00 -.167E-03 -.264E-04 0.183E-02 0.488E+02 0.346E+02 0.268E+02 -.557E+02 -.390E+02 -.279E+02 0.674E+01 0.443E+01 0.120E+01 0.615E-04 0.504E-04 0.183E-02 -.374E+02 -.261E+02 0.119E+03 0.438E+02 0.300E+02 -.119E+03 -.635E+01 -.382E+01 -.332E+00 -.968E-04 0.455E-04 0.181E-02 0.264E+02 -.524E+02 -.189E+02 -.287E+02 0.599E+02 0.214E+02 0.224E+01 -.746E+01 -.245E+01 -.429E-04 -.690E-04 0.180E-02 -.136E+02 0.269E+02 0.193E+03 0.146E+02 -.327E+02 -.198E+03 -.986E+00 0.582E+01 0.501E+01 0.141E-03 0.619E-03 0.153E-02 0.264E+02 -.524E+02 -.189E+02 -.287E+02 0.599E+02 0.214E+02 0.224E+01 -.746E+01 -.245E+01 -.432E-04 -.686E-04 0.179E-02 -.136E+02 0.269E+02 0.193E+03 0.146E+02 -.327E+02 -.198E+03 -.986E+00 0.582E+01 0.501E+01 0.192E-03 0.727E-03 0.156E-02 -.662E+02 0.811E+01 0.291E+02 0.747E+02 -.921E+01 -.281E+02 -.819E+01 0.104E+01 -.111E+01 0.143E-04 -.872E-04 0.190E-02 0.529E+01 -.769E+01 0.155E+03 -.856E+01 0.870E+01 -.161E+03 0.343E+01 -.922E+00 0.558E+01 0.568E-03 -.133E-03 0.242E-02 -.662E+02 0.811E+01 0.291E+02 0.747E+02 -.921E+01 -.281E+02 -.819E+01 0.104E+01 -.111E+01 0.403E-05 -.106E-03 0.187E-02 0.529E+01 -.769E+01 0.155E+03 -.856E+01 0.870E+01 -.161E+03 0.343E+01 -.922E+00 0.558E+01 0.610E-03 -.120E-03 0.242E-02 0.219E+02 0.342E+02 0.957E+02 -.233E+02 -.385E+02 -.100E+03 0.148E+01 0.435E+01 0.477E+01 -.107E-04 -.155E-04 0.220E-02 -.623E+02 -.482E+02 0.961E+02 0.690E+02 0.536E+02 -.966E+02 -.653E+01 -.519E+01 0.440E+00 -.215E-04 -.104E-03 0.178E-02 0.219E+02 0.342E+02 0.957E+02 -.233E+02 -.385E+02 -.100E+03 0.148E+01 0.435E+01 0.477E+01 -.687E-05 -.532E-04 0.212E-02 -.623E+02 -.482E+02 0.961E+02 0.690E+02 0.536E+02 -.966E+02 -.653E+01 -.519E+01 0.440E+00 0.708E-05 -.713E-04 0.178E-02 0.207E+02 -.193E+02 -.610E+02 -.224E+02 0.235E+02 0.563E+02 0.184E+01 -.412E+01 0.464E+01 0.394E-04 0.536E-04 0.161E-02 0.310E+02 0.548E+02 -.230E+03 -.351E+02 -.600E+02 0.236E+03 0.414E+01 0.512E+01 -.506E+01 0.258E-04 0.152E-03 0.122E-03 0.207E+02 -.193E+02 -.610E+02 -.224E+02 0.235E+02 0.563E+02 0.184E+01 -.412E+01 0.464E+01 0.395E-04 0.546E-04 0.161E-02 0.310E+02 0.548E+02 -.230E+03 -.351E+02 -.600E+02 0.236E+03 0.414E+01 0.512E+01 -.506E+01 0.258E-04 0.152E-03 0.123E-03 -.357E+02 0.213E+02 -.911E+02 0.407E+02 -.244E+02 0.886E+02 -.504E+01 0.321E+01 0.246E+01 0.783E-04 0.954E-04 0.155E-02 -.807E+02 -.150E+02 -.202E+03 0.885E+02 0.164E+02 0.205E+03 -.772E+01 -.133E+01 -.277E+01 -.134E-03 -.886E-05 0.371E-03 -.357E+02 0.213E+02 -.911E+02 0.407E+02 -.244E+02 0.886E+02 -.504E+01 0.321E+01 0.246E+01 0.777E-04 0.966E-04 0.155E-02 -.807E+02 -.150E+02 -.202E+03 0.885E+02 0.164E+02 0.205E+03 -.772E+01 -.133E+01 -.277E+01 -.133E-03 -.836E-05 0.372E-03 0.296E+02 0.925E+01 -.924E+02 -.342E+02 -.117E+02 0.892E+02 0.459E+01 0.244E+01 0.326E+01 0.167E-04 -.166E-05 0.159E-02 0.743E+02 -.305E+02 -.206E+03 -.815E+02 0.335E+02 0.209E+03 0.709E+01 -.303E+01 -.295E+01 0.195E-03 -.173E-05 0.425E-03 0.296E+02 0.925E+01 -.924E+02 -.342E+02 -.117E+02 0.892E+02 0.459E+01 0.244E+01 0.326E+01 0.169E-04 -.218E-05 0.159E-02 0.743E+02 -.305E+02 -.206E+03 -.815E+02 0.335E+02 0.209E+03 0.709E+01 -.303E+01 -.295E+01 0.196E-03 -.170E-05 0.424E-03 -.532E+01 -.676E+02 -.101E+03 0.589E+01 0.759E+02 0.980E+02 -.552E+00 -.809E+01 0.249E+01 -.632E-04 -.146E-03 0.137E-02 0.913E+01 0.455E+02 -.128E+03 -.108E+02 -.511E+02 0.124E+03 0.169E+01 0.558E+01 0.399E+01 0.860E-05 0.156E-03 0.111E-02 -.532E+01 -.676E+02 -.101E+03 0.589E+01 0.759E+02 0.980E+02 -.552E+00 -.809E+01 0.249E+01 -.632E-04 -.147E-03 0.137E-02 0.913E+01 0.455E+02 -.128E+03 -.108E+02 -.511E+02 0.124E+03 0.169E+01 0.558E+01 0.399E+01 0.902E-05 0.157E-03 0.111E-02 0.680E+02 0.110E+02 -.230E+03 -.745E+02 -.124E+02 0.235E+03 0.652E+01 0.140E+01 -.478E+01 0.253E-03 -.890E-04 -.511E-03 0.352E+02 0.600E+01 -.263E+02 -.418E+02 -.693E+01 0.224E+02 0.656E+01 0.969E+00 0.379E+01 0.488E-04 0.355E-05 0.177E-02 0.680E+02 0.110E+02 -.230E+03 -.745E+02 -.124E+02 0.235E+03 0.652E+01 0.140E+01 -.478E+01 0.253E-03 -.889E-04 -.512E-03 0.352E+02 0.600E+01 -.263E+02 -.418E+02 -.693E+01 0.224E+02 0.656E+01 0.969E+00 0.379E+01 0.490E-04 0.557E-05 0.177E-02 -.698E+02 0.166E+01 -.228E+03 0.767E+02 -.227E+01 0.232E+03 -.692E+01 0.596E+00 -.444E+01 -.306E-03 0.355E-04 -.430E-03 -.345E+02 0.411E+01 -.157E+02 0.406E+02 -.464E+01 0.108E+02 -.606E+01 0.552E+00 0.476E+01 -.101E-03 -.421E-04 0.173E-02 -.698E+02 0.166E+01 -.228E+03 0.767E+02 -.227E+01 0.232E+03 -.692E+01 0.596E+00 -.444E+01 -.306E-03 0.352E-04 -.429E-03 -.345E+02 0.411E+01 -.157E+02 0.406E+02 -.464E+01 0.108E+02 -.606E+01 0.552E+00 0.476E+01 -.101E-03 -.444E-04 0.173E-02 ----------------------------------------------------------------------------------------------- -.410E+02 -.310E+02 -.837E+01 0.355E-13 0.382E-13 -.883E-12 0.410E+02 0.310E+02 0.790E+01 -.281E-02 -.105E-02 0.478E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08624 -0.07078 15.16938 0.055655 -0.039800 0.077854 3.51900 4.87951 15.16938 0.055655 -0.039800 0.077854 6.78776 9.02778 21.04995 -0.073240 -0.082708 0.132482 3.18253 4.07748 21.04995 -0.073240 -0.082708 0.132482 3.22079 8.14561 18.45978 -0.079402 -0.235361 -0.188459 4.01312 1.82671 12.44759 -0.281144 0.044114 -0.014795 6.82603 3.19531 18.45978 -0.079402 -0.235361 -0.188459 0.40789 6.77700 12.44759 -0.281144 0.044114 -0.014795 0.78024 2.26676 18.73555 -0.096171 0.014704 0.112297 6.60974 7.83495 12.21261 0.105593 -0.151049 0.099340 4.38547 7.21706 18.73555 -0.096171 0.014704 0.112297 3.00451 2.88465 12.21261 0.105593 -0.151049 0.099340 3.12697 9.11472 19.63287 -0.009506 -0.089019 0.116155 4.00924 0.78113 11.44312 0.034954 0.045329 -0.063267 6.73220 4.16442 19.63287 -0.009506 -0.089019 0.116155 0.40400 5.73142 11.44312 0.034954 0.045329 -0.063267 3.47142 8.83945 17.20774 0.040339 0.209492 -0.041923 3.71062 1.17255 13.83636 -0.092099 0.018852 -0.002242 7.07665 3.88916 17.20774 0.040339 0.209492 -0.041923 0.10539 6.12284 13.83636 -0.092099 0.018852 -0.002242 1.97997 7.34271 18.44678 -0.023274 -0.045103 0.124963 5.36963 2.46106 12.60566 -0.062017 -0.051273 0.097330 5.58520 2.39241 18.44678 -0.023274 -0.045103 0.124963 1.76440 7.41135 12.60566 -0.062017 -0.051273 0.097330 1.47420 0.68299 16.38515 0.028643 0.035397 -0.123756 5.43108 9.07482 14.24738 -0.113014 0.340463 0.088901 5.07944 5.63328 16.38515 0.028643 0.035397 -0.123756 1.82584 4.12453 14.24738 -0.113014 0.340463 0.088901 2.43888 4.94553 17.04313 0.028984 -0.011913 -0.058710 4.94570 4.87629 13.75444 -0.104797 -0.145042 -0.018381 6.04411 -0.00476 17.04313 0.028984 -0.011913 -0.058710 1.34046 9.82659 13.75444 -0.104797 -0.145042 -0.018381 0.25432 7.83987 15.80011 -0.055786 -0.081119 -0.006454 6.56982 1.92672 14.85998 -0.138275 -0.100981 0.108752 3.85955 2.88957 15.80011 -0.055786 -0.081119 -0.006454 2.96459 6.87701 14.85998 -0.138275 -0.100981 0.108752 1.02917 0.45536 20.50651 0.058878 -0.172351 -0.032699 1.04507 7.86535 22.07380 0.047356 0.062563 0.074930 4.63440 5.40566 20.50651 0.058878 -0.172351 -0.032699 4.65031 2.91506 22.07380 0.047356 0.062563 0.074930 1.52478 5.19595 20.78706 -0.072189 -0.309092 -0.041999 1.97084 2.50840 21.99390 -0.012186 0.112532 0.049179 5.13001 0.24565 20.78706 -0.072189 -0.309092 -0.041999 5.57607 7.45869 21.99390 -0.012186 0.112532 0.049179 3.16095 5.21775 23.02806 -0.021202 0.063165 -0.100711 3.22525 2.82168 19.50922 0.033818 0.078949 0.113871 6.76619 0.26745 23.02806 -0.021202 0.063165 -0.100711 6.83048 7.77197 19.50922 0.033818 0.078949 0.113871 1.32479 1.24095 17.16714 -0.002956 0.072599 0.104315 5.73882 8.63198 13.40421 0.049375 -0.176707 -0.178910 4.93002 6.19125 17.16714 -0.002956 0.072599 0.104315 2.13358 3.68168 13.40421 0.049375 -0.176707 -0.178910 2.34127 0.23916 16.48604 -0.113503 -0.014044 0.044245 4.79666 9.81841 13.98415 -0.023006 -0.241726 0.099641 5.94651 5.18945 16.48604 -0.113503 -0.014044 0.044245 1.19142 4.86811 13.98415 -0.023006 -0.241726 0.099641 1.61443 4.43250 16.90675 -0.123741 0.028338 -0.000173 5.80596 5.37886 13.79573 0.043591 0.069069 -0.068886 5.21967 9.38279 16.90675 -0.123741 0.028338 -0.000173 2.20073 0.42856 13.79573 0.043591 0.069069 -0.068886 2.14752 5.83474 17.33161 -0.048573 0.022527 0.041496 5.08527 4.12758 13.11970 -0.011562 0.009334 0.025969 5.75276 0.88445 17.33161 -0.048573 0.022527 0.041496 1.48003 9.07787 13.11970 -0.011562 0.009334 0.025969 1.21251 7.71299 15.92173 0.265034 -0.026665 -0.051501 6.05252 2.08016 13.99396 0.144964 0.071168 -0.156181 4.81775 2.76270 15.92173 0.265034 -0.026665 -0.051501 2.44728 7.03046 13.99396 0.144964 0.071168 -0.156181 0.05481 7.16941 15.05590 0.095811 0.083928 -0.011172 0.11953 2.53440 14.79665 0.189439 0.120847 -0.038928 3.66005 2.21912 15.05590 0.095811 0.083928 -0.011172 3.72476 7.48469 14.79665 0.189439 0.120847 -0.038928 0.75259 1.10779 19.76854 0.117716 0.091752 -0.094679 0.58438 7.26430 22.69000 0.030587 -0.097890 -0.050211 4.35783 6.05809 19.76854 0.117716 0.091752 -0.094679 4.18961 2.31400 22.69000 0.030587 -0.097890 -0.050211 1.82523 9.84880 20.10650 -0.023337 0.099366 0.012451 1.94293 8.01260 22.42035 0.066385 0.015231 -0.049967 5.43047 4.89851 20.10650 -0.023337 0.099366 0.012451 5.54817 3.06230 22.42035 0.066385 0.015231 -0.049967 0.75430 4.79369 20.23425 0.088577 0.034618 0.093934 1.12691 2.85517 22.33378 -0.061070 0.009191 0.068839 4.35954 -0.15661 20.23425 0.088577 0.034618 0.093934 4.73215 7.80546 22.33378 -0.061070 0.009191 0.068839 1.58790 6.11994 20.49576 0.026903 0.266311 -0.180534 1.70327 1.71746 21.42498 0.021551 0.019375 -0.005703 5.19314 1.16964 20.49576 0.026903 0.266311 -0.180534 5.30850 6.66776 21.42498 0.021551 0.019375 -0.005703 2.40194 5.04304 23.61786 0.030250 0.001670 0.037531 2.37714 2.69620 19.00977 -0.058612 0.039107 -0.103330 6.00717 0.09275 23.61786 0.030250 0.001670 0.037531 5.98237 7.64650 19.00977 -0.058612 0.039107 -0.103330 0.35907 0.18632 23.57739 -0.020974 -0.037981 0.052397 0.39249 7.70386 18.89161 0.117236 0.029835 -0.093300 3.96430 5.13661 23.57739 -0.020974 -0.037981 0.052397 3.99772 2.75357 18.89161 0.117236 0.029835 -0.093300 ----------------------------------------------------------------------------------- total drift: 0.002447 -0.000749 0.003175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3568576110 eV energy without entropy= -502.3134892193 energy(sigma->0) = -502.33517342 d Force = 0.1626320E-01[ 0.530E-03, 0.320E-01] d Energy = 0.1613860E-01 0.125E-03 d Force =-0.1577088E+02[-0.156E+02,-0.159E+02] d Ewald =-0.1577169E+02 0.812E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2531148E-01 (-0.6382900E+00) number of electron 319.9999990 magnetization augmentation part 24.3051626 magnetization free energy = -0.497325456923E+03 energy without entropy= -0.497287318544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9221760E-01 (-0.1413818E-01) number of electron 319.9999990 magnetization augmentation part 24.0681531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0973 0.0973 free energy = -0.497417674526E+03 energy without entropy= -0.497360539778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7879246E-01 (-0.2418317E-01) number of electron 319.9999990 magnetization augmentation part 24.3233914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4302 0.7901 0.0703 free energy = -0.497338882067E+03 energy without entropy= -0.497309450920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2606791E-02 (-0.3075881E-03) number of electron 319.9999990 magnetization augmentation part 24.3001722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.0705 1.0641 1.8049 free energy = -0.497336275276E+03 energy without entropy= -0.497296402016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1411460E-02 (-0.7765516E-03) number of electron 319.9999990 magnetization augmentation part 24.2770776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 1.9341 1.0485 0.0705 0.1362 free energy = -0.497337686736E+03 energy without entropy= -0.497290835607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5170926E-03 (-0.3963701E-02) number of electron 319.9999990 magnetization augmentation part 24.2790725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 2.2933 0.9499 0.8463 0.0705 0.0705 free energy = -0.497337169644E+03 energy without entropy= -0.497290294151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1237353E-02 (-0.3966321E-03) number of electron 319.9999990 magnetization augmentation part 24.2894721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 2.4818 1.1828 1.1828 0.8091 0.0706 0.0706 free energy = -0.497335932291E+03 energy without entropy= -0.497291610320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1049944E-04 (-0.1038396E-04) number of electron 319.9999990 magnetization augmentation part 24.2909727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 2.5364 1.3051 1.3051 0.8126 0.8126 0.0706 0.0706 free energy = -0.497335921791E+03 energy without entropy= -0.497292283573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1332442E-05 (-0.1005604E-05) number of electron 319.9999990 magnetization augmentation part 24.2909727 magnetization free energy = -0.497335920459E+03 energy without entropy= -0.497292692924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3213 2 -41.3213 3 -44.4368 4 -44.4368 5 -99.3157 6 -96.2122 7 -99.3157 8 -96.2121 9 -79.1961 10 -75.9815 11 -79.1961 12 -75.9815 13 -79.2736 14 -75.7150 15 -79.2736 16 -75.7151 17 -78.6220 18 -76.3014 19 -78.6220 20 -76.3013 21 -78.8845 22 -76.1961 23 -78.8845 24 -76.1962 25 -78.1607 26 -76.9835 27 -78.1607 28 -76.9835 29 -78.1779 30 -76.6472 31 -78.1779 32 -76.6472 33 -77.3672 34 -77.4443 35 -77.3672 36 -77.4442 37 -80.1820 38 -81.5330 39 -80.1820 40 -81.5330 41 -80.0879 42 -80.8719 43 -80.0879 44 -80.8719 45 -81.5749 46 -79.5270 47 -81.5749 48 -79.5270 49 -42.1118 50 -40.0084 51 -42.1118 52 -40.0084 53 -41.8504 54 -40.0496 55 -41.8504 56 -40.0496 57 -41.8369 58 -39.8845 59 -41.8369 60 -39.8845 61 -41.9637 62 -40.0049 63 -41.9637 64 -40.0048 65 -41.3602 66 -40.1097 67 -41.3602 68 -40.1096 69 -40.1498 70 -41.2640 71 -40.1498 72 -41.2640 73 -42.9389 74 -45.2020 75 -42.9389 76 -45.2020 77 -42.9591 78 -45.3607 79 -42.9591 80 -45.3607 81 -42.7037 82 -44.9169 83 -42.7037 84 -44.9169 85 -43.9590 86 -43.7139 87 -43.9590 88 -43.7139 89 -45.3554 90 -42.8387 91 -45.3554 92 -42.8387 93 -45.3241 94 -42.7315 95 -45.3241 96 -42.7315 E-fermi : -2.1073 XC(G=0): -4.3959 alpha+bet : -3.1374 Fermi energy: -2.1072767250 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7667 2.00000 2 -27.7525 2.00000 3 -26.2997 2.00000 4 -26.2555 2.00000 5 -26.1540 2.00000 6 -26.1163 2.00000 7 -25.5219 2.00000 8 -25.5161 2.00000 9 -24.8484 2.00000 10 -24.7525 2.00000 11 -24.6756 2.00000 12 -24.6616 2.00000 13 -24.6429 2.00000 14 -24.6250 2.00000 15 -24.1731 2.00000 16 -24.1649 2.00000 17 -23.6556 2.00000 18 -23.6456 2.00000 19 -23.5495 2.00000 20 -23.4992 2.00000 21 -23.4930 2.00000 22 -23.4278 2.00000 23 -22.9568 2.00000 24 -22.8967 2.00000 25 -22.8296 2.00000 26 -22.8204 2.00000 27 -22.1637 2.00000 28 -22.1456 2.00000 29 -21.9850 2.00000 30 -21.9747 2.00000 31 -21.6059 2.00000 32 -21.5185 2.00000 33 -21.3229 2.00000 34 -21.2573 2.00000 35 -20.5623 2.00000 36 -20.5416 2.00000 37 -20.5207 2.00000 38 -20.4905 2.00000 39 -20.3255 2.00000 40 -20.2475 2.00000 41 -14.2711 2.00000 42 -14.2042 2.00000 43 -14.1081 2.00000 44 -14.0531 2.00000 45 -14.0408 2.00000 46 -13.8158 2.00000 47 -13.2713 2.00000 48 -13.2691 2.00000 49 -12.9901 2.00000 50 -12.7972 2.00000 51 -12.6675 2.00000 52 -12.5175 2.00000 53 -12.3617 2.00000 54 -12.1524 2.00000 55 -11.6107 2.00000 56 -11.4204 2.00000 57 -11.2420 2.00000 58 -11.1995 2.00000 59 -11.0945 2.00000 60 -11.0173 2.00000 61 -10.9299 2.00000 62 -10.9000 2.00000 63 -10.8236 2.00000 64 -10.7581 2.00000 65 -10.7185 2.00000 66 -10.5852 2.00000 67 -10.5849 2.00000 68 -10.4054 2.00000 69 -10.2963 2.00000 70 -10.2355 2.00000 71 -10.0860 2.00000 72 -10.0408 2.00000 73 -9.9870 2.00000 74 -9.9521 2.00000 75 -9.9141 2.00000 76 -9.8136 2.00000 77 -9.5908 2.00000 78 -9.5561 2.00000 79 -9.5211 2.00000 80 -9.4688 2.00000 81 -9.4541 2.00000 82 -9.3755 2.00000 83 -9.2304 2.00000 84 -9.0861 2.00000 85 -9.0328 2.00000 86 -8.8155 2.00000 87 -8.7198 2.00000 88 -8.6911 2.00000 89 -8.3456 2.00000 90 -8.3433 2.00000 91 -8.1515 2.00000 92 -8.1057 2.00000 93 -8.0782 2.00000 94 -8.0733 2.00000 95 -8.0214 2.00000 96 -7.9424 2.00000 97 -7.8236 2.00000 98 -7.7810 2.00000 99 -7.7713 2.00000 100 -7.7369 2.00000 101 -7.5563 2.00000 102 -7.5121 2.00000 103 -7.5092 2.00000 104 -7.4478 2.00000 105 -7.4396 2.00000 106 -7.4156 2.00000 107 -7.3313 2.00000 108 -7.3015 2.00000 109 -7.2141 2.00000 110 -7.1452 2.00000 111 -7.0655 2.00000 112 -7.0608 2.00000 113 -7.0320 2.00000 114 -6.9903 2.00000 115 -6.9116 2.00000 116 -6.9014 2.00000 117 -6.8647 2.00000 118 -6.8300 2.00000 119 -6.6802 2.00000 120 -6.5996 2.00000 121 -6.5284 2.00000 122 -6.5000 2.00000 123 -6.4653 2.00000 124 -6.4449 2.00000 125 -6.1741 2.00000 126 -6.0586 2.00000 127 -5.5349 2.00000 128 -5.5053 2.00000 129 -5.3503 2.00000 130 -5.3174 2.00000 131 -5.2822 2.00000 132 -5.2343 2.00000 133 -5.1678 2.00000 134 -5.1441 2.00000 135 -5.0546 2.00000 136 -5.0313 2.00000 137 -4.9163 2.00000 138 -4.7781 2.00000 139 -4.7271 2.00000 140 -4.5811 2.00000 141 -4.5512 2.00000 142 -4.4955 2.00000 143 -4.4257 2.00000 144 -4.3462 2.00000 145 -4.2585 2.00000 146 -4.1890 2.00000 147 -4.1130 2.00000 148 -4.0696 2.00000 149 -4.0013 2.00000 150 -3.9811 2.00000 151 -3.9063 2.00000 152 -3.8909 2.00000 153 -3.5420 2.00000 154 -3.4876 2.00000 155 -2.6133 2.00000 156 -2.5252 2.00000 157 -2.4585 2.00000 158 -2.3647 2.00000 159 -2.3036 2.00000 160 -2.1501 1.77369 161 -2.1326 1.52588 162 -1.2353 0.00000 163 -0.8792 0.00000 164 -0.2483 0.00000 165 0.2547 0.00000 166 0.6161 0.00000 167 0.9377 0.00000 168 1.2051 0.00000 169 1.2689 0.00000 170 1.4859 0.00000 171 1.5254 0.00000 172 1.9921 0.00000 173 2.1915 0.00000 174 2.3662 0.00000 175 2.4121 0.00000 176 2.5662 0.00000 177 2.6655 0.00000 178 2.7495 0.00000 179 3.0191 0.00000 180 3.0232 0.00000 181 3.1884 0.00000 182 3.1976 0.00000 183 3.2574 0.00000 184 3.5038 0.00000 185 3.5343 0.00000 186 3.6666 0.00000 187 3.7072 0.00000 188 3.7560 0.00000 189 3.9091 0.00000 190 3.9428 0.00000 191 4.0281 0.00000 192 4.0639 0.00000 193 4.0724 0.00000 194 4.1568 0.00000 195 4.3001 0.00000 196 4.3302 0.00000 197 4.3626 0.00000 198 4.3919 0.00000 199 4.4861 0.00000 200 4.4981 0.00000 201 4.6066 0.00000 202 4.6685 0.00000 203 4.7561 0.00000 204 4.9348 0.00000 205 4.9608 0.00000 206 5.0127 0.00000 207 5.0474 0.00000 208 5.1195 0.00000 209 5.2204 0.00000 210 5.2472 0.00000 211 5.3364 0.00000 212 5.3699 0.00000 213 5.4830 0.00000 214 5.5048 0.00000 215 5.5585 0.00000 216 5.5771 0.00000 217 5.6557 0.00000 218 5.6571 0.00000 219 5.7259 0.00000 220 5.7348 0.00000 221 5.8191 0.00000 222 5.8822 0.00000 223 5.9775 0.00000 224 6.0464 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7608 2.00000 2 -27.7537 2.00000 3 -26.2891 2.00000 4 -26.2673 2.00000 5 -26.1431 2.00000 6 -26.1245 2.00000 7 -25.5220 2.00000 8 -25.5191 2.00000 9 -24.8051 2.00000 10 -24.7372 2.00000 11 -24.6900 2.00000 12 -24.6718 2.00000 13 -24.6648 2.00000 14 -24.6637 2.00000 15 -24.2182 2.00000 16 -24.2150 2.00000 17 -23.6187 2.00000 18 -23.6168 2.00000 19 -23.5372 2.00000 20 -23.5170 2.00000 21 -23.4260 2.00000 22 -23.4011 2.00000 23 -22.9742 2.00000 24 -22.9479 2.00000 25 -22.8013 2.00000 26 -22.7917 2.00000 27 -22.1573 2.00000 28 -22.1475 2.00000 29 -21.9923 2.00000 30 -21.9863 2.00000 31 -21.5756 2.00000 32 -21.5297 2.00000 33 -21.3095 2.00000 34 -21.2797 2.00000 35 -20.5492 2.00000 36 -20.5397 2.00000 37 -20.5254 2.00000 38 -20.5099 2.00000 39 -20.2997 2.00000 40 -20.2608 2.00000 41 -14.2614 2.00000 42 -14.1929 2.00000 43 -14.1415 2.00000 44 -14.0877 2.00000 45 -14.0405 2.00000 46 -14.0288 2.00000 47 -13.2800 2.00000 48 -13.2784 2.00000 49 -12.9784 2.00000 50 -12.8599 2.00000 51 -12.7077 2.00000 52 -12.5770 2.00000 53 -12.2433 2.00000 54 -11.9366 2.00000 55 -11.5304 2.00000 56 -11.4006 2.00000 57 -11.3143 2.00000 58 -11.3131 2.00000 59 -11.0569 2.00000 60 -11.0202 2.00000 61 -10.8385 2.00000 62 -10.8147 2.00000 63 -10.7819 2.00000 64 -10.6896 2.00000 65 -10.6100 2.00000 66 -10.5903 2.00000 67 -10.5489 2.00000 68 -10.4696 2.00000 69 -10.2886 2.00000 70 -10.2757 2.00000 71 -10.1092 2.00000 72 -10.0468 2.00000 73 -9.9063 2.00000 74 -9.8900 2.00000 75 -9.8164 2.00000 76 -9.7463 2.00000 77 -9.6786 2.00000 78 -9.6170 2.00000 79 -9.5776 2.00000 80 -9.5153 2.00000 81 -9.4165 2.00000 82 -9.3136 2.00000 83 -9.1780 2.00000 84 -9.0758 2.00000 85 -9.0636 2.00000 86 -8.9474 2.00000 87 -8.7140 2.00000 88 -8.7017 2.00000 89 -8.3818 2.00000 90 -8.3559 2.00000 91 -8.1258 2.00000 92 -8.0851 2.00000 93 -8.0763 2.00000 94 -8.0615 2.00000 95 -8.0372 2.00000 96 -7.9251 2.00000 97 -7.8895 2.00000 98 -7.8278 2.00000 99 -7.7771 2.00000 100 -7.7314 2.00000 101 -7.6509 2.00000 102 -7.5755 2.00000 103 -7.4899 2.00000 104 -7.4491 2.00000 105 -7.4484 2.00000 106 -7.4193 2.00000 107 -7.3254 2.00000 108 -7.2612 2.00000 109 -7.1745 2.00000 110 -7.1585 2.00000 111 -7.1071 2.00000 112 -7.0718 2.00000 113 -6.9975 2.00000 114 -6.9965 2.00000 115 -6.9488 2.00000 116 -6.9190 2.00000 117 -6.8151 2.00000 118 -6.7713 2.00000 119 -6.6446 2.00000 120 -6.6057 2.00000 121 -6.5432 2.00000 122 -6.5263 2.00000 123 -6.4632 2.00000 124 -6.4484 2.00000 125 -6.1298 2.00000 126 -6.0582 2.00000 127 -5.6419 2.00000 128 -5.6336 2.00000 129 -5.4217 2.00000 130 -5.3862 2.00000 131 -5.2578 2.00000 132 -5.2285 2.00000 133 -5.2285 2.00000 134 -5.1696 2.00000 135 -5.0419 2.00000 136 -4.9672 2.00000 137 -4.8633 2.00000 138 -4.8446 2.00000 139 -4.7329 2.00000 140 -4.6836 2.00000 141 -4.5263 2.00000 142 -4.4663 2.00000 143 -4.3827 2.00000 144 -4.3780 2.00000 145 -4.2159 2.00000 146 -4.1929 2.00000 147 -4.1029 2.00000 148 -4.0855 2.00000 149 -3.9741 2.00000 150 -3.9689 2.00000 151 -3.9056 2.00000 152 -3.9031 2.00000 153 -3.5280 2.00000 154 -3.4975 2.00000 155 -2.5897 2.00000 156 -2.5453 2.00000 157 -2.3442 2.00000 158 -2.3144 2.00000 159 -2.1519 1.79288 160 -2.1429 1.68662 161 -2.0803 0.44532 162 -1.1893 0.00000 163 -0.8466 0.00000 164 -0.3295 0.00000 165 -0.2001 0.00000 166 0.4103 0.00000 167 0.5777 0.00000 168 1.1641 0.00000 169 1.4831 0.00000 170 1.7171 0.00000 171 1.9522 0.00000 172 1.9946 0.00000 173 2.3648 0.00000 174 2.5174 0.00000 175 2.5347 0.00000 176 2.7255 0.00000 177 2.8131 0.00000 178 2.8552 0.00000 179 2.9979 0.00000 180 3.0596 0.00000 181 3.1799 0.00000 182 3.1984 0.00000 183 3.4598 0.00000 184 3.4908 0.00000 185 3.5957 0.00000 186 3.6906 0.00000 187 3.7296 0.00000 188 3.7833 0.00000 189 3.8532 0.00000 190 3.8908 0.00000 191 3.9969 0.00000 192 3.9990 0.00000 193 4.0870 0.00000 194 4.1599 0.00000 195 4.1764 0.00000 196 4.2359 0.00000 197 4.3746 0.00000 198 4.4301 0.00000 199 4.4664 0.00000 200 4.5489 0.00000 201 4.5767 0.00000 202 4.6215 0.00000 203 4.6651 0.00000 204 4.7257 0.00000 205 4.7965 0.00000 206 4.8230 0.00000 207 5.0065 0.00000 208 5.0955 0.00000 209 5.1641 0.00000 210 5.1798 0.00000 211 5.3079 0.00000 212 5.3082 0.00000 213 5.3836 0.00000 214 5.4424 0.00000 215 5.5340 0.00000 216 5.5733 0.00000 217 5.6088 0.00000 218 5.6217 0.00000 219 5.7093 0.00000 220 5.7467 0.00000 221 5.8319 0.00000 222 5.8730 0.00000 223 5.9360 0.00000 224 6.0565 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7596 2.00000 2 -27.7596 2.00000 3 -26.2804 2.00000 4 -26.2804 2.00000 5 -26.1324 2.00000 6 -26.1324 2.00000 7 -25.5192 2.00000 8 -25.5192 2.00000 9 -24.8031 2.00000 10 -24.8031 2.00000 11 -24.6687 2.00000 12 -24.6685 2.00000 13 -24.6315 2.00000 14 -24.6315 2.00000 15 -24.1693 2.00000 16 -24.1693 2.00000 17 -23.6430 2.00000 18 -23.6430 2.00000 19 -23.5572 2.00000 20 -23.5572 2.00000 21 -23.4326 2.00000 22 -23.4326 2.00000 23 -22.9286 2.00000 24 -22.9286 2.00000 25 -22.8250 2.00000 26 -22.8250 2.00000 27 -22.1553 2.00000 28 -22.1552 2.00000 29 -21.9798 2.00000 30 -21.9797 2.00000 31 -21.5610 2.00000 32 -21.5610 2.00000 33 -21.2932 2.00000 34 -21.2932 2.00000 35 -20.5494 2.00000 36 -20.5493 2.00000 37 -20.5057 2.00000 38 -20.5056 2.00000 39 -20.2864 2.00000 40 -20.2863 2.00000 41 -14.2194 2.00000 42 -14.2194 2.00000 43 -14.0523 2.00000 44 -14.0523 2.00000 45 -14.0033 2.00000 46 -14.0033 2.00000 47 -13.2663 2.00000 48 -13.2663 2.00000 49 -12.8648 2.00000 50 -12.8648 2.00000 51 -12.5435 2.00000 52 -12.5435 2.00000 53 -12.3395 2.00000 54 -12.3395 2.00000 55 -11.4517 2.00000 56 -11.4517 2.00000 57 -11.2315 2.00000 58 -11.2315 2.00000 59 -11.1134 2.00000 60 -11.1134 2.00000 61 -10.9193 2.00000 62 -10.9193 2.00000 63 -10.7458 2.00000 64 -10.7458 2.00000 65 -10.6581 2.00000 66 -10.6581 2.00000 67 -10.4598 2.00000 68 -10.4598 2.00000 69 -10.2953 2.00000 70 -10.2953 2.00000 71 -10.1672 2.00000 72 -10.1672 2.00000 73 -9.9795 2.00000 74 -9.9794 2.00000 75 -9.6525 2.00000 76 -9.6525 2.00000 77 -9.6483 2.00000 78 -9.6483 2.00000 79 -9.5151 2.00000 80 -9.5151 2.00000 81 -9.3988 2.00000 82 -9.3988 2.00000 83 -9.1174 2.00000 84 -9.1174 2.00000 85 -9.0594 2.00000 86 -9.0594 2.00000 87 -8.7049 2.00000 88 -8.7049 2.00000 89 -8.3339 2.00000 90 -8.3339 2.00000 91 -8.0725 2.00000 92 -8.0725 2.00000 93 -8.0111 2.00000 94 -8.0111 2.00000 95 -7.9166 2.00000 96 -7.9166 2.00000 97 -7.8100 2.00000 98 -7.8100 2.00000 99 -7.7694 2.00000 100 -7.7694 2.00000 101 -7.6220 2.00000 102 -7.6220 2.00000 103 -7.4888 2.00000 104 -7.4888 2.00000 105 -7.4064 2.00000 106 -7.4064 2.00000 107 -7.3033 2.00000 108 -7.3033 2.00000 109 -7.2343 2.00000 110 -7.2343 2.00000 111 -7.0979 2.00000 112 -7.0979 2.00000 113 -7.0428 2.00000 114 -7.0428 2.00000 115 -6.9007 2.00000 116 -6.9007 2.00000 117 -6.7907 2.00000 118 -6.7906 2.00000 119 -6.6609 2.00000 120 -6.6609 2.00000 121 -6.5135 2.00000 122 -6.5135 2.00000 123 -6.4055 2.00000 124 -6.4055 2.00000 125 -6.1324 2.00000 126 -6.1324 2.00000 127 -5.5214 2.00000 128 -5.5214 2.00000 129 -5.3406 2.00000 130 -5.3406 2.00000 131 -5.2480 2.00000 132 -5.2480 2.00000 133 -5.1581 2.00000 134 -5.1581 2.00000 135 -5.0790 2.00000 136 -5.0790 2.00000 137 -4.7723 2.00000 138 -4.7723 2.00000 139 -4.6521 2.00000 140 -4.6521 2.00000 141 -4.5348 2.00000 142 -4.5348 2.00000 143 -4.4291 2.00000 144 -4.4290 2.00000 145 -4.2210 2.00000 146 -4.2209 2.00000 147 -4.0888 2.00000 148 -4.0888 2.00000 149 -3.9723 2.00000 150 -3.9722 2.00000 151 -3.9144 2.00000 152 -3.9143 2.00000 153 -3.5141 2.00000 154 -3.5141 2.00000 155 -2.5658 2.00000 156 -2.5658 2.00000 157 -2.3344 2.00000 158 -2.3343 2.00000 159 -2.1437 1.69671 160 -2.1436 1.69544 161 -2.0668 0.25254 162 -2.0668 0.25254 163 -0.1730 0.00000 164 -0.1730 0.00000 165 0.5258 0.00000 166 0.5258 0.00000 167 0.8918 0.00000 168 0.8918 0.00000 169 1.1824 0.00000 170 1.1824 0.00000 171 1.5577 0.00000 172 1.5577 0.00000 173 2.3580 0.00000 174 2.3580 0.00000 175 2.5153 0.00000 176 2.5154 0.00000 177 2.9173 0.00000 178 2.9173 0.00000 179 3.1791 0.00000 180 3.1792 0.00000 181 3.3108 0.00000 182 3.3108 0.00000 183 3.3386 0.00000 184 3.3386 0.00000 185 3.5814 0.00000 186 3.5815 0.00000 187 3.7196 0.00000 188 3.7197 0.00000 189 3.8462 0.00000 190 3.8462 0.00000 191 4.0276 0.00000 192 4.0276 0.00000 193 4.1211 0.00000 194 4.1212 0.00000 195 4.2122 0.00000 196 4.2122 0.00000 197 4.4342 0.00000 198 4.4344 0.00000 199 4.5147 0.00000 200 4.5147 0.00000 201 4.6374 0.00000 202 4.6377 0.00000 203 4.8450 0.00000 204 4.8450 0.00000 205 4.9304 0.00000 206 4.9304 0.00000 207 5.1028 0.00000 208 5.1029 0.00000 209 5.1988 0.00000 210 5.1988 0.00000 211 5.3410 0.00000 212 5.3410 0.00000 213 5.3985 0.00000 214 5.3986 0.00000 215 5.4386 0.00000 216 5.4387 0.00000 217 5.5436 0.00000 218 5.5436 0.00000 219 5.7336 0.00000 220 5.7336 0.00000 221 5.8010 0.00000 222 5.8011 0.00000 223 5.8940 0.00000 224 5.8940 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7597 2.00000 2 -27.7548 2.00000 3 -26.2883 2.00000 4 -26.2674 2.00000 5 -26.1479 2.00000 6 -26.1207 2.00000 7 -25.5209 2.00000 8 -25.5208 2.00000 9 -24.7961 2.00000 10 -24.7600 2.00000 11 -24.6776 2.00000 12 -24.6684 2.00000 13 -24.6681 2.00000 14 -24.6582 2.00000 15 -24.2314 2.00000 16 -24.2052 2.00000 17 -23.6248 2.00000 18 -23.6043 2.00000 19 -23.5660 2.00000 20 -23.4968 2.00000 21 -23.4331 2.00000 22 -23.3917 2.00000 23 -22.9643 2.00000 24 -22.9578 2.00000 25 -22.7969 2.00000 26 -22.7967 2.00000 27 -22.1545 2.00000 28 -22.1504 2.00000 29 -21.9945 2.00000 30 -21.9862 2.00000 31 -21.5671 2.00000 32 -21.5303 2.00000 33 -21.3233 2.00000 34 -21.2717 2.00000 35 -20.5464 2.00000 36 -20.5441 2.00000 37 -20.5303 2.00000 38 -20.5028 2.00000 39 -20.3026 2.00000 40 -20.2584 2.00000 41 -14.2730 2.00000 42 -14.1938 2.00000 43 -14.1470 2.00000 44 -14.0791 2.00000 45 -14.0498 2.00000 46 -14.0078 2.00000 47 -13.2901 2.00000 48 -13.2676 2.00000 49 -12.9360 2.00000 50 -12.8989 2.00000 51 -12.6638 2.00000 52 -12.6484 2.00000 53 -12.2433 2.00000 54 -11.9122 2.00000 55 -11.4351 2.00000 56 -11.4042 2.00000 57 -11.2967 2.00000 58 -11.2516 2.00000 59 -11.2302 2.00000 60 -11.0935 2.00000 61 -10.8789 2.00000 62 -10.8041 2.00000 63 -10.7872 2.00000 64 -10.7186 2.00000 65 -10.6393 2.00000 66 -10.5252 2.00000 67 -10.5038 2.00000 68 -10.3718 2.00000 69 -10.3400 2.00000 70 -10.2045 2.00000 71 -10.1663 2.00000 72 -10.0652 2.00000 73 -9.9216 2.00000 74 -9.9137 2.00000 75 -9.7964 2.00000 76 -9.6945 2.00000 77 -9.6514 2.00000 78 -9.6191 2.00000 79 -9.5676 2.00000 80 -9.4428 2.00000 81 -9.3788 2.00000 82 -9.3315 2.00000 83 -9.2025 2.00000 84 -9.1176 2.00000 85 -9.1008 2.00000 86 -9.1003 2.00000 87 -8.7497 2.00000 88 -8.6600 2.00000 89 -8.3895 2.00000 90 -8.3227 2.00000 91 -8.0966 2.00000 92 -8.0731 2.00000 93 -8.0377 2.00000 94 -8.0131 2.00000 95 -7.9489 2.00000 96 -7.9365 2.00000 97 -7.8755 2.00000 98 -7.8331 2.00000 99 -7.7761 2.00000 100 -7.7519 2.00000 101 -7.5884 2.00000 102 -7.5717 2.00000 103 -7.5500 2.00000 104 -7.5495 2.00000 105 -7.4200 2.00000 106 -7.4098 2.00000 107 -7.3156 2.00000 108 -7.2314 2.00000 109 -7.2032 2.00000 110 -7.1799 2.00000 111 -7.1244 2.00000 112 -7.0942 2.00000 113 -7.0339 2.00000 114 -7.0130 2.00000 115 -6.9635 2.00000 116 -6.9220 2.00000 117 -6.8078 2.00000 118 -6.7396 2.00000 119 -6.6926 2.00000 120 -6.6668 2.00000 121 -6.5396 2.00000 122 -6.5369 2.00000 123 -6.3652 2.00000 124 -6.3573 2.00000 125 -6.1328 2.00000 126 -6.1288 2.00000 127 -5.6448 2.00000 128 -5.6299 2.00000 129 -5.4079 2.00000 130 -5.3807 2.00000 131 -5.2778 2.00000 132 -5.2372 2.00000 133 -5.2133 2.00000 134 -5.1486 2.00000 135 -5.0213 2.00000 136 -4.9901 2.00000 137 -4.8736 2.00000 138 -4.8439 2.00000 139 -4.7555 2.00000 140 -4.5984 2.00000 141 -4.5385 2.00000 142 -4.4921 2.00000 143 -4.4139 2.00000 144 -4.3766 2.00000 145 -4.2079 2.00000 146 -4.1974 2.00000 147 -4.0935 2.00000 148 -4.0775 2.00000 149 -3.9877 2.00000 150 -3.9577 2.00000 151 -3.9168 2.00000 152 -3.9066 2.00000 153 -3.5245 2.00000 154 -3.4963 2.00000 155 -2.6016 2.00000 156 -2.5428 2.00000 157 -2.3332 2.00000 158 -2.3161 2.00000 159 -2.1505 1.77842 160 -2.1438 1.69838 161 -1.7333 0.00000 162 -1.7134 0.00000 163 -0.7659 0.00000 164 -0.6812 0.00000 165 0.3125 0.00000 166 0.3783 0.00000 167 1.1103 0.00000 168 1.1191 0.00000 169 1.6280 0.00000 170 1.6921 0.00000 171 1.8260 0.00000 172 1.8430 0.00000 173 2.1023 0.00000 174 2.1973 0.00000 175 2.4782 0.00000 176 2.5885 0.00000 177 2.6857 0.00000 178 2.7591 0.00000 179 2.9034 0.00000 180 2.9895 0.00000 181 3.3093 0.00000 182 3.3476 0.00000 183 3.4341 0.00000 184 3.5048 0.00000 185 3.6219 0.00000 186 3.7307 0.00000 187 3.7889 0.00000 188 3.7938 0.00000 189 3.8270 0.00000 190 3.8997 0.00000 191 3.9728 0.00000 192 4.0298 0.00000 193 4.1066 0.00000 194 4.1067 0.00000 195 4.2866 0.00000 196 4.3821 0.00000 197 4.3865 0.00000 198 4.4609 0.00000 199 4.5642 0.00000 200 4.5712 0.00000 201 4.6191 0.00000 202 4.7156 0.00000 203 4.7734 0.00000 204 4.7794 0.00000 205 4.8690 0.00000 206 4.9711 0.00000 207 5.0644 0.00000 208 5.0644 0.00000 209 5.1857 0.00000 210 5.2521 0.00000 211 5.2924 0.00000 212 5.3427 0.00000 213 5.3847 0.00000 214 5.3877 0.00000 215 5.4948 0.00000 216 5.5718 0.00000 217 5.5897 0.00000 218 5.6392 0.00000 219 5.6697 0.00000 220 5.7246 0.00000 221 5.8155 0.00000 222 5.8262 0.00000 223 5.9218 0.00000 224 5.9630 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.674 0.000 0.001 -0.001 0.001 0.003 -0.002 9.674 30.920 0.002 0.006 -0.003 0.004 0.013 -0.006 0.000 0.002 6.930 0.001 -0.001 10.358 0.002 -0.001 0.001 0.006 0.001 6.930 0.001 0.002 10.359 0.001 -0.001 -0.003 -0.001 0.001 6.930 -0.001 0.001 10.357 0.001 0.004 10.358 0.002 -0.001 14.567 0.003 -0.002 0.003 0.013 0.002 10.359 0.001 0.003 14.569 0.002 -0.002 -0.006 -0.001 0.001 10.357 -0.002 0.002 14.566 -0.001 -0.001 -0.001 0.000 0.002 -0.001 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.004 0.001 0.000 0.001 0.002 -0.001 0.004 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.002 0.006 0.000 -0.003 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.002 total augmentation occupancy for first ion, spin component: 1 0.899 -0.043 -0.006 -0.025 0.006 0.000 0.003 -0.002 0.005 -0.000 -0.011 -0.008 0.007 -0.043 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.006 -0.000 0.104 -0.001 0.002 -0.011 0.000 -0.000 -0.004 0.002 0.001 -0.002 -0.004 -0.025 0.001 -0.001 0.098 -0.005 0.000 -0.011 0.001 -0.002 -0.000 0.005 0.009 -0.011 0.006 -0.001 0.002 -0.005 0.111 -0.000 0.001 -0.012 -0.005 -0.002 0.004 -0.018 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.004 -0.002 -0.005 0.000 0.000 0.000 0.017 0.006 0.003 0.009 0.013 -0.000 -0.000 0.002 -0.000 -0.002 -0.000 0.000 0.000 0.006 0.013 0.003 0.004 0.013 -0.011 0.000 0.001 0.005 0.004 -0.000 -0.000 -0.001 0.003 0.003 0.018 -0.011 0.011 -0.008 0.000 -0.002 0.009 -0.018 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.007 -0.000 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.013 0.013 0.011 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289576 Edisp (eV): -5.05553 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78503.50134 78171.81727-84811.58543 -109.86965 821.05849 316.18886 Hartree 83196.61634 83347.56503-77366.08991 -101.67066 441.84594 198.97547 E(xc) -1468.06797 -1471.45046 -1472.35472 -0.19288 2.16508 0.62376 Local ************************157844.67720 219.44360 -1178.86907 -489.41786 n-local -843.94371 -842.37683 -851.24176 1.26999 4.12106 0.24957 augment 202.66170 215.09464 218.16500 -0.58581 -5.52782 -1.61098 Kinetic 6002.06428 6176.97841 6229.90182 -8.48522 -83.46368 -22.35715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.30280 -6.92651 -5.95832 -0.01574 0.23541 0.02755 ------------------------------------------------------------------------------------- Total 4.14857 0.63150 -1.74746 -0.10636 1.56540 2.67923 in kB 3.58106 0.54511 -1.50841 -0.09181 1.35126 2.31272 external pressure = 0.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.215E+01 -.394E+01 0.149E+03 -.184E+01 0.373E+01 -.150E+03 -.253E+00 0.189E+00 0.841E+00 0.799E-05 -.570E-03 0.587E-02 0.215E+01 -.394E+01 0.149E+03 -.184E+01 0.373E+01 -.150E+03 -.253E+00 0.189E+00 0.841E+00 -.256E-03 0.661E-03 0.606E-02 0.130E+01 -.516E+01 -.272E+03 -.146E+01 0.520E+01 0.270E+03 0.113E+00 -.988E-01 0.193E+01 -.172E-03 -.138E-03 0.380E-02 0.130E+01 -.516E+01 -.272E+03 -.146E+01 0.520E+01 0.270E+03 0.113E+00 -.988E-01 0.193E+01 -.175E-03 -.113E-03 0.381E-02 0.701E+01 -.170E+02 -.270E+03 -.851E+01 0.176E+02 0.265E+03 0.142E+01 -.550E+00 0.499E+01 0.113E-03 -.250E-03 0.163E-01 0.827E+01 0.702E+01 0.100E+04 -.928E+01 -.805E+01 -.101E+04 0.834E+00 0.974E+00 0.573E+01 -.106E-02 -.165E-02 0.181E-01 0.701E+01 -.170E+02 -.270E+03 -.851E+01 0.176E+02 0.265E+03 0.142E+01 -.550E+00 0.499E+01 0.178E-03 -.436E-04 0.167E-01 0.827E+01 0.702E+01 0.100E+04 -.928E+01 -.805E+01 -.101E+04 0.834E+00 0.974E+00 0.573E+01 -.757E-03 -.303E-03 0.117E-01 -.153E+03 0.118E+03 -.336E+03 0.183E+03 -.141E+03 0.340E+03 -.302E+02 0.229E+02 -.329E+01 -.628E-03 0.104E-02 0.154E-01 0.205E+03 -.178E+03 0.111E+04 -.236E+03 0.211E+03 -.112E+04 0.308E+02 -.326E+02 0.137E+02 0.227E-02 -.515E-02 0.768E-02 -.153E+03 0.118E+03 -.336E+03 0.183E+03 -.141E+03 0.340E+03 -.302E+02 0.229E+02 -.329E+01 -.629E-03 0.107E-02 0.151E-01 0.205E+03 -.178E+03 0.111E+04 -.236E+03 0.211E+03 -.112E+04 0.308E+02 -.326E+02 0.137E+02 -.358E-02 0.385E-02 0.706E-02 0.160E+02 -.127E+03 -.689E+03 -.192E+02 0.149E+03 0.717E+03 0.311E+01 -.221E+02 -.281E+02 -.220E-03 -.426E-02 0.168E-01 0.274E+01 0.216E+03 0.127E+04 -.277E+01 -.254E+03 -.131E+04 0.581E-01 0.376E+02 0.375E+02 -.992E-03 -.515E-02 -.403E-02 0.160E+02 -.127E+03 -.689E+03 -.192E+02 0.149E+03 0.717E+03 0.311E+01 -.221E+02 -.281E+02 -.200E-03 -.406E-02 0.168E-01 0.274E+01 0.216E+03 0.127E+04 -.277E+01 -.254E+03 -.131E+04 0.581E-01 0.376E+02 0.375E+02 -.977E-03 0.442E-02 0.233E-03 -.401E+02 -.126E+03 0.221E+03 0.479E+02 0.148E+03 -.265E+03 -.777E+01 -.217E+02 0.437E+02 -.476E-03 0.257E-02 0.200E-01 0.673E+02 0.115E+03 0.551E+03 -.741E+02 -.130E+03 -.522E+03 0.675E+01 0.152E+02 -.292E+02 -.633E-02 -.620E-02 0.234E-01 -.401E+02 -.126E+03 0.221E+03 0.479E+02 0.148E+03 -.265E+03 -.777E+01 -.217E+02 0.437E+02 -.311E-03 0.336E-02 0.204E-01 0.673E+02 0.115E+03 0.551E+03 -.741E+02 -.130E+03 -.522E+03 0.675E+01 0.152E+02 -.292E+02 -.462E-02 -.735E-03 0.148E-01 0.198E+03 0.124E+03 -.255E+03 -.235E+03 -.150E+03 0.253E+03 0.367E+02 0.255E+02 0.195E+01 0.787E-04 -.235E-02 0.168E-01 -.269E+03 -.939E+02 0.101E+04 0.309E+03 0.111E+03 -.102E+04 -.393E+02 -.173E+02 0.336E+01 0.507E-02 0.100E-02 0.129E-01 0.198E+03 0.124E+03 -.255E+03 -.235E+03 -.150E+03 0.253E+03 0.367E+02 0.255E+02 0.195E+01 0.145E-03 -.235E-02 0.172E-01 -.269E+03 -.939E+02 0.101E+04 0.309E+03 0.111E+03 -.102E+04 -.393E+02 -.173E+02 0.336E+01 -.228E-02 -.426E-02 0.113E-01 -.983E+01 -.204E+02 0.212E+03 -.114E+02 0.185E+02 -.244E+03 0.212E+02 0.197E+01 0.311E+02 -.635E-03 0.284E-02 0.149E-01 0.340E+02 0.472E+02 0.598E+03 -.304E+02 -.591E+02 -.567E+03 -.364E+01 0.121E+02 -.306E+02 -.405E-02 -.304E-02 0.197E-01 -.983E+01 -.204E+02 0.212E+03 -.114E+02 0.185E+02 -.244E+03 0.212E+02 0.197E+01 0.311E+02 -.276E-03 0.432E-02 0.145E-01 0.340E+02 0.472E+02 0.598E+03 -.304E+02 -.591E+02 -.567E+03 -.364E+01 0.121E+02 -.306E+02 -.681E-02 0.282E-02 0.205E-01 -.339E+02 0.347E+02 0.258E+02 0.724E+02 -.495E+02 -.263E+02 -.385E+02 0.147E+02 0.455E+00 -.143E-02 -.979E-03 0.187E-01 0.449E+02 -.562E+02 0.762E+03 -.710E+02 0.655E+02 -.750E+03 0.260E+02 -.936E+01 -.123E+02 0.331E-02 0.449E-02 0.174E-01 -.339E+02 0.347E+02 0.258E+02 0.724E+02 -.495E+02 -.263E+02 -.385E+02 0.147E+02 0.455E+00 -.114E-02 -.204E-02 0.188E-01 0.449E+02 -.562E+02 0.762E+03 -.710E+02 0.655E+02 -.750E+03 0.260E+02 -.936E+01 -.123E+02 0.107E-02 -.366E-02 0.171E-01 0.520E+02 -.726E+01 0.217E+03 -.804E+02 0.247E+02 -.197E+03 0.283E+02 -.175E+02 -.196E+02 0.466E-02 -.413E-03 0.178E-01 -.439E+02 0.533E+00 0.486E+03 0.299E+02 -.201E+02 -.461E+03 0.140E+02 0.195E+02 -.255E+02 0.457E-02 0.951E-03 0.169E-01 0.520E+02 -.726E+01 0.217E+03 -.804E+02 0.247E+02 -.197E+03 0.283E+02 -.175E+02 -.196E+02 0.419E-02 0.385E-03 0.211E-01 -.439E+02 0.532E+00 0.486E+03 0.299E+02 -.201E+02 -.461E+03 0.140E+02 0.195E+02 -.255E+02 0.266E-02 0.222E-02 0.130E-01 0.198E+02 0.187E+02 -.766E+03 -.298E+02 -.199E+02 0.793E+03 0.101E+02 0.111E+01 -.273E+02 -.572E-03 0.340E-03 0.133E-01 -.460E+02 0.470E+01 -.984E+03 0.324E+02 0.811E+01 0.950E+03 0.136E+02 -.128E+02 0.344E+02 0.226E-02 0.403E-02 0.115E-01 0.198E+02 0.187E+02 -.766E+03 -.298E+02 -.199E+02 0.793E+03 0.101E+02 0.111E+01 -.273E+02 -.566E-03 0.451E-03 0.132E-01 -.460E+02 0.470E+01 -.984E+03 0.324E+02 0.811E+01 0.950E+03 0.136E+02 -.128E+02 0.344E+02 0.226E-02 0.405E-02 0.115E-01 -.258E+01 -.560E+01 -.821E+03 0.133E+02 -.117E+02 0.846E+03 -.107E+02 0.172E+02 -.255E+02 -.427E-02 -.228E-02 0.150E-01 -.919E+01 0.847E+01 -.104E+04 0.457E+02 -.143E+01 0.105E+04 -.365E+02 -.694E+01 -.699E+01 -.312E-03 0.184E-02 0.104E-01 -.258E+01 -.560E+01 -.821E+03 0.133E+02 -.117E+02 0.846E+03 -.107E+02 0.172E+02 -.255E+02 -.426E-02 -.238E-02 0.150E-01 -.919E+01 0.847E+01 -.104E+04 0.457E+02 -.143E+01 0.105E+04 -.365E+02 -.694E+01 -.699E+01 -.309E-03 0.184E-02 0.104E-01 0.842E+01 -.493E+02 -.106E+04 -.103E+02 0.627E+02 0.102E+04 0.187E+01 -.134E+02 0.406E+02 -.146E-02 0.182E-02 0.567E-02 -.167E+02 0.329E+01 -.503E+03 0.195E+02 -.355E+01 0.533E+03 -.281E+01 0.330E+00 -.292E+02 0.225E-02 0.242E-02 0.132E-01 0.842E+01 -.493E+02 -.106E+04 -.103E+02 0.627E+02 0.102E+04 0.187E+01 -.134E+02 0.406E+02 -.146E-02 0.176E-02 0.568E-02 -.167E+02 0.329E+01 -.503E+03 0.195E+02 -.355E+01 0.533E+03 -.281E+01 0.330E+00 -.292E+02 0.228E-02 0.237E-02 0.130E-01 0.785E+00 -.366E+02 -.460E+02 -.222E+01 0.415E+02 0.527E+02 0.146E+01 -.484E+01 -.660E+01 -.661E-04 0.233E-03 0.286E-02 -.252E+00 0.225E+02 0.186E+03 0.249E+01 -.260E+02 -.192E+03 -.223E+01 0.331E+01 0.611E+01 -.461E-03 -.501E-03 0.276E-02 0.785E+00 -.366E+02 -.460E+02 -.222E+01 0.415E+02 0.527E+02 0.146E+01 -.484E+01 -.660E+01 -.424E-04 0.345E-03 0.276E-02 -.250E+00 0.225E+02 0.186E+03 0.249E+01 -.260E+02 -.192E+03 -.223E+01 0.331E+01 0.611E+01 -.157E-02 0.963E-03 0.339E-02 -.623E+02 0.205E+02 0.260E+02 0.694E+02 -.243E+02 -.253E+02 -.724E+01 0.383E+01 -.667E+00 0.227E-03 -.638E-04 0.280E-02 0.335E+02 -.223E+02 0.126E+03 -.381E+02 0.273E+02 -.128E+03 0.451E+01 -.514E+01 0.172E+01 0.185E-04 -.104E-02 0.337E-02 -.623E+02 0.205E+02 0.260E+02 0.694E+02 -.243E+02 -.253E+02 -.724E+01 0.383E+01 -.667E+00 0.307E-03 0.196E-03 0.274E-02 0.335E+02 -.223E+02 0.126E+03 -.381E+02 0.273E+02 -.128E+03 0.451E+01 -.514E+01 0.172E+01 -.304E-03 0.228E-03 0.277E-02 0.488E+02 0.343E+02 0.268E+02 -.556E+02 -.386E+02 -.280E+02 0.674E+01 0.438E+01 0.119E+01 0.258E-03 0.204E-03 0.289E-02 -.368E+02 -.263E+02 0.119E+03 0.432E+02 0.302E+02 -.119E+03 -.629E+01 -.385E+01 -.319E+00 0.579E-03 0.814E-03 0.241E-02 0.488E+02 0.343E+02 0.268E+02 -.556E+02 -.386E+02 -.280E+02 0.674E+01 0.438E+01 0.119E+01 0.297E-03 0.122E-04 0.287E-02 -.368E+02 -.263E+02 0.119E+03 0.432E+02 0.302E+02 -.119E+03 -.629E+01 -.385E+01 -.319E+00 -.119E-03 -.393E-03 0.293E-02 0.266E+02 -.525E+02 -.184E+02 -.289E+02 0.600E+02 0.209E+02 0.226E+01 -.747E+01 -.241E+01 -.848E-04 -.165E-03 0.271E-02 -.136E+02 0.270E+02 0.193E+03 0.146E+02 -.329E+02 -.198E+03 -.982E+00 0.585E+01 0.505E+01 0.604E-03 0.195E-02 0.227E-02 0.266E+02 -.525E+02 -.184E+02 -.289E+02 0.600E+02 0.209E+02 0.226E+01 -.747E+01 -.241E+01 -.490E-04 -.289E-03 0.282E-02 -.136E+02 0.270E+02 0.193E+03 0.146E+02 -.329E+02 -.198E+03 -.982E+00 0.585E+01 0.505E+01 -.472E-04 -.136E-03 0.205E-02 -.664E+02 0.795E+01 0.304E+02 0.748E+02 -.904E+01 -.295E+02 -.819E+01 0.103E+01 -.994E+00 -.688E-03 -.620E-04 0.269E-02 0.559E+01 -.778E+01 0.155E+03 -.896E+01 0.880E+01 -.161E+03 0.347E+01 -.941E+00 0.560E+01 0.128E-02 -.233E-03 0.417E-02 -.664E+02 0.795E+01 0.304E+02 0.748E+02 -.904E+01 -.295E+02 -.819E+01 0.103E+01 -.994E+00 -.626E-03 0.366E-04 0.321E-02 0.559E+01 -.778E+01 0.155E+03 -.896E+01 0.880E+01 -.161E+03 0.347E+01 -.941E+00 0.560E+01 0.482E-03 -.279E-04 0.296E-02 0.226E+02 0.342E+02 0.958E+02 -.240E+02 -.385E+02 -.101E+03 0.155E+01 0.436E+01 0.479E+01 0.233E-03 0.684E-04 0.293E-02 -.624E+02 -.476E+02 0.971E+02 0.691E+02 0.529E+02 -.976E+02 -.655E+01 -.512E+01 0.515E+00 0.818E-04 -.923E-04 0.286E-02 0.226E+02 0.342E+02 0.958E+02 -.240E+02 -.385E+02 -.101E+03 0.155E+01 0.436E+01 0.479E+01 0.783E-04 0.187E-04 0.386E-02 -.624E+02 -.476E+02 0.971E+02 0.691E+02 0.529E+02 -.976E+02 -.655E+01 -.512E+01 0.515E+00 -.135E-03 -.235E-03 0.243E-02 0.200E+02 -.191E+02 -.614E+02 -.217E+02 0.233E+02 0.567E+02 0.178E+01 -.409E+01 0.458E+01 -.102E-04 -.366E-04 0.246E-02 0.311E+02 0.552E+02 -.230E+03 -.352E+02 -.605E+02 0.235E+03 0.416E+01 0.517E+01 -.499E+01 0.972E-04 0.352E-03 0.733E-03 0.200E+02 -.191E+02 -.614E+02 -.217E+02 0.233E+02 0.567E+02 0.178E+01 -.409E+01 0.458E+01 -.999E-05 -.143E-04 0.245E-02 0.311E+02 0.552E+02 -.230E+03 -.352E+02 -.605E+02 0.235E+03 0.416E+01 0.517E+01 -.499E+01 0.970E-04 0.350E-03 0.738E-03 -.358E+02 0.209E+02 -.910E+02 0.408E+02 -.240E+02 0.885E+02 -.503E+01 0.318E+01 0.245E+01 -.710E-04 0.537E-04 0.236E-02 -.808E+02 -.147E+02 -.202E+03 0.885E+02 0.160E+02 0.205E+03 -.774E+01 -.129E+01 -.271E+01 -.354E-03 0.676E-04 0.102E-02 -.358E+02 0.209E+02 -.910E+02 0.408E+02 -.240E+02 0.885E+02 -.503E+01 0.318E+01 0.245E+01 -.686E-04 0.792E-04 0.236E-02 -.808E+02 -.147E+02 -.202E+03 0.885E+02 0.160E+02 0.205E+03 -.774E+01 -.129E+01 -.271E+01 -.354E-03 0.695E-04 0.102E-02 0.303E+02 0.962E+01 -.926E+02 -.350E+02 -.121E+02 0.893E+02 0.469E+01 0.251E+01 0.330E+01 0.113E-03 -.686E-05 0.254E-02 0.743E+02 -.303E+02 -.206E+03 -.815E+02 0.332E+02 0.209E+03 0.709E+01 -.300E+01 -.294E+01 0.278E-03 0.693E-04 0.117E-02 0.303E+02 0.962E+01 -.926E+02 -.350E+02 -.121E+02 0.893E+02 0.469E+01 0.251E+01 0.330E+01 0.114E-03 -.302E-04 0.254E-02 0.743E+02 -.303E+02 -.206E+03 -.815E+02 0.332E+02 0.209E+03 0.709E+01 -.300E+01 -.294E+01 0.278E-03 0.685E-04 0.117E-02 -.566E+01 -.669E+02 -.995E+02 0.627E+01 0.750E+02 0.967E+02 -.601E+00 -.797E+01 0.258E+01 -.171E-03 -.731E-04 0.212E-02 0.881E+01 0.456E+02 -.127E+03 -.105E+02 -.512E+02 0.124E+03 0.167E+01 0.558E+01 0.399E+01 0.676E-04 0.306E-03 0.199E-02 -.566E+01 -.669E+02 -.995E+02 0.627E+01 0.750E+02 0.967E+02 -.601E+00 -.797E+01 0.258E+01 -.169E-03 -.874E-04 0.214E-02 0.881E+01 0.456E+02 -.127E+03 -.105E+02 -.512E+02 0.124E+03 0.167E+01 0.558E+01 0.399E+01 0.685E-04 0.311E-03 0.198E-02 0.677E+02 0.115E+02 -.231E+03 -.742E+02 -.129E+02 0.235E+03 0.648E+01 0.146E+01 -.480E+01 0.259E-03 -.526E-05 -.268E-03 0.355E+02 0.608E+01 -.264E+02 -.421E+02 -.701E+01 0.224E+02 0.659E+01 0.972E+00 0.379E+01 0.179E-03 0.183E-03 0.245E-02 0.677E+02 0.115E+02 -.231E+03 -.742E+02 -.129E+02 0.235E+03 0.648E+01 0.146E+01 -.480E+01 0.261E-03 -.957E-05 -.268E-03 0.355E+02 0.608E+01 -.264E+02 -.421E+02 -.701E+01 0.224E+02 0.659E+01 0.972E+00 0.379E+01 0.186E-03 0.174E-03 0.240E-02 -.697E+02 0.207E+01 -.228E+03 0.766E+02 -.273E+01 0.233E+03 -.690E+01 0.645E+00 -.445E+01 -.395E-03 0.157E-03 -.108E-03 -.343E+02 0.428E+01 -.154E+02 0.404E+02 -.484E+01 0.105E+02 -.605E+01 0.573E+00 0.477E+01 -.195E-03 0.775E-04 0.253E-02 -.697E+02 0.207E+01 -.228E+03 0.766E+02 -.273E+01 0.233E+03 -.690E+01 0.645E+00 -.445E+01 -.394E-03 0.162E-03 -.108E-03 -.343E+02 0.428E+01 -.154E+02 0.404E+02 -.484E+01 0.105E+02 -.605E+01 0.573E+00 0.477E+01 -.197E-03 0.896E-04 0.259E-02 ----------------------------------------------------------------------------------------------- -.398E+02 -.283E+02 -.509E+01 0.156E-12 0.306E-12 -.177E-11 0.398E+02 0.282E+02 0.434E+01 -.140E-01 0.870E-02 0.750E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08840 -0.07332 15.17329 0.070951 -0.020913 0.043714 3.51684 4.87697 15.17329 0.070951 -0.020913 0.043714 6.78608 9.02779 21.05369 -0.049986 -0.065986 0.101883 3.18085 4.07750 21.05369 -0.049986 -0.065986 0.101883 3.22013 8.14145 18.46114 -0.094470 -0.034263 -0.133702 4.00992 1.82641 12.44874 -0.192389 -0.047551 0.027408 6.82537 3.19115 18.46114 -0.094470 -0.034263 -0.133702 0.40468 6.77670 12.44874 -0.192389 -0.047551 0.027408 0.77939 2.26757 18.73525 0.009566 -0.076521 0.112877 6.61061 7.83367 12.21468 -0.012026 -0.027661 0.076521 4.38462 7.21787 18.73525 0.009566 -0.076521 0.112877 3.00537 2.88337 12.21468 -0.012026 -0.027661 0.076521 3.12524 9.10764 19.63695 -0.019835 -0.080336 0.133434 4.00837 0.78387 11.44208 0.028043 0.007154 -0.093146 6.73048 4.15734 19.63695 -0.019835 -0.080336 0.133434 0.40314 5.73416 11.44208 0.028043 0.007154 -0.093146 3.46948 8.84385 17.21359 0.030693 0.175584 -0.066130 3.70455 1.17069 13.83521 -0.099620 0.015286 0.028210 7.07471 3.89356 17.21359 0.030693 0.175584 -0.066130 0.09931 6.12099 13.83521 -0.099620 0.015286 0.028210 1.98148 7.33913 18.44921 -0.096363 -0.112901 0.091220 5.36675 2.45657 12.61105 -0.025742 -0.015813 0.081400 5.58671 2.38883 18.44921 -0.096363 -0.112901 0.091220 1.76151 7.40687 12.61105 -0.025742 -0.015813 0.081400 1.47407 0.68715 16.38217 0.011828 0.084972 -0.055677 5.42811 9.07412 14.24886 -0.009997 0.197237 0.021104 5.07930 5.63744 16.38217 0.011828 0.084972 -0.055677 1.82288 4.12383 14.24886 -0.009997 0.197237 0.021104 2.43772 4.94407 17.04545 -0.021846 -0.024997 -0.074709 4.94687 4.87372 13.75756 -0.135297 -0.095972 0.029010 6.04295 -0.00622 17.04545 -0.021846 -0.024997 -0.074709 1.34163 9.82402 13.75756 -0.135297 -0.095972 0.029010 0.26098 7.83936 15.79993 -0.054042 -0.064872 0.010685 6.57318 1.92792 14.85711 -0.069399 -0.093716 0.180543 3.86621 2.88906 15.79993 -0.054042 -0.064872 0.010685 2.96794 6.87822 14.85711 -0.069399 -0.093716 0.180543 1.02771 0.45558 20.50606 0.084910 -0.114109 -0.089296 1.04644 7.87130 22.07686 0.040146 0.069176 0.068844 4.63294 5.40587 20.50606 0.084910 -0.114109 -0.089296 4.65168 2.92101 22.07686 0.040146 0.069176 0.068844 1.52026 5.19559 20.78990 0.030751 -0.135607 -0.019173 1.97231 2.50954 21.99375 -0.020289 0.114127 0.049284 5.12550 0.24529 20.78990 0.030751 -0.135607 -0.019173 5.57754 7.45983 21.99375 -0.020289 0.114127 0.049284 3.15995 5.22163 23.02677 -0.024508 0.051397 -0.045612 3.22797 2.82524 19.50771 0.019904 0.077497 0.128959 6.76518 0.27133 23.02677 -0.024508 0.051397 -0.045612 6.83321 7.77553 19.50771 0.019904 0.077497 0.128959 1.32319 1.24228 17.16778 0.004338 0.031625 0.046224 5.73687 8.63037 13.40260 0.023559 -0.121598 -0.082447 4.92843 6.19258 17.16778 0.004338 0.031625 0.046224 2.13164 3.68007 13.40260 0.023559 -0.121598 -0.082447 2.33896 0.24029 16.48664 -0.103863 -0.025021 0.041431 4.79273 9.81312 13.98757 -0.079167 -0.159545 0.065621 5.94420 5.19058 16.48664 -0.103863 -0.025021 0.041431 1.18749 4.86282 13.98757 -0.079167 -0.159545 0.065621 1.61040 4.43385 16.90872 -0.089115 0.029679 0.003374 5.80491 5.38181 13.79690 0.038341 0.046239 -0.075649 5.21564 9.38415 16.90872 -0.089115 0.029679 0.003374 2.19967 0.43152 13.79690 0.038341 0.046239 -0.075649 2.14468 5.83415 17.32960 -0.032323 0.031634 0.049149 5.08510 4.12774 13.12164 0.004009 -0.023489 -0.003546 5.74992 0.88386 17.32960 -0.032323 0.031634 0.049149 1.47987 9.07803 13.12164 0.004009 -0.023489 -0.003546 1.22137 7.71311 15.90864 0.248626 -0.029540 -0.063076 6.05341 2.08250 13.99521 0.098115 0.061543 -0.221124 4.82661 2.76281 15.90864 0.248626 -0.029540 -0.063076 2.44817 7.03279 13.99521 0.098115 0.061543 -0.221124 0.05111 7.17194 15.05707 0.108349 0.058623 -0.019449 0.12827 2.52922 14.78501 0.162262 0.101257 -0.022575 3.65635 2.22165 15.05707 0.108349 0.058623 -0.019449 3.73351 7.47951 14.78501 0.162262 0.101257 -0.022575 0.75657 1.11333 19.76754 0.110172 0.037232 -0.046612 0.58407 7.26427 22.68621 0.068366 -0.092743 -0.044551 4.36181 6.06363 19.76754 0.110172 0.037232 -0.046612 4.18931 2.31398 22.68621 0.068366 -0.092743 -0.044551 1.82588 9.85067 20.10608 -0.046976 0.082863 0.026235 1.94748 8.01416 22.41821 0.030434 -0.007287 -0.047051 5.43111 4.90037 20.10608 -0.046976 0.082863 0.026235 5.55272 3.06386 22.41821 0.030434 -0.007287 -0.047051 0.75233 4.79215 20.24213 0.007385 -0.013907 0.026358 1.12686 2.85382 22.33364 -0.045701 -0.003291 0.059354 4.35757 -0.15815 20.24213 0.007385 -0.013907 0.026358 4.73210 7.80412 22.33364 -0.045701 -0.003291 0.059354 1.58985 6.11738 20.48399 0.018019 0.145786 -0.143194 1.70798 1.71835 21.42340 0.007454 0.018887 0.003652 5.19508 1.16708 20.48399 0.018019 0.145786 -0.143194 5.31322 6.66864 21.42340 0.007454 0.018887 0.003652 2.40398 5.04008 23.61905 0.016800 0.009270 0.012938 2.37966 2.69964 19.00990 -0.064124 0.037847 -0.112719 6.00922 0.08978 23.61905 0.016800 0.009270 0.012938 5.98490 7.64993 19.00990 -0.064124 0.037847 -0.112719 0.35698 0.18426 23.57729 -0.006543 -0.033452 0.025914 0.39374 7.70464 18.88870 0.120598 0.036179 -0.085909 3.96222 5.13455 23.57729 -0.006543 -0.033452 0.025914 3.99897 2.75434 18.88870 0.120598 0.036179 -0.085909 ----------------------------------------------------------------------------------- total drift: 0.001503 0.000218 0.005227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3914552323 eV energy without entropy= -502.3482276973 energy(sigma->0) = -502.36984146 d Force = 0.3458211E-01[ 0.284E-01, 0.408E-01] d Energy = 0.3459762E-01-0.155E-04 d Force =-0.1146498E+02[-0.113E+02,-0.116E+02] d Ewald =-0.1146490E+02-0.781E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034598 1 .order -0.034582 -0.040767 -0.028397 (g-gl).g = 0.153E+00 g.g = 0.142E+00 gl.gl = 0.161E+00 g(Force) = 0.142E+00 g(Stress)= 0.000E+00 ortho = 0.159E-02 gamma = 0.95020 trial = 0.28347 opt step = 0.93427 (harmonic = 0.93427) maximal distance =0.02919884 next E = -502.424037 (d E = -0.06718) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2103502E-01 (-0.3361973E+01) number of electron 320.0000001 magnetization augmentation part 24.3281768 magnetization free energy = -0.497314886773E+03 energy without entropy= -0.497282588853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2807652E+00 (-0.7273722E-01) number of electron 320.0000002 magnetization augmentation part 24.0619191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2032 0.2032 free energy = -0.497595651986E+03 energy without entropy= -0.497540994821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2059051E+00 (-0.4552727E-01) number of electron 320.0000001 magnetization augmentation part 24.3502575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4835 0.8317 0.1353 free energy = -0.497389746889E+03 energy without entropy= -0.497368213712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1753209E-01 (-0.1325693E-02) number of electron 320.0000001 magnetization augmentation part 24.3235656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 0.1372 1.0373 1.9787 free energy = -0.497372214797E+03 energy without entropy= -0.497337996626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4688941E-01 (-0.4323046E-02) number of electron 320.0000002 magnetization augmentation part 24.1396426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8381 2.1082 1.0284 0.1358 0.0800 free energy = -0.497419104205E+03 energy without entropy= -0.497370715959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2668978E-01 (-0.1460254E-01) number of electron 320.0000002 magnetization augmentation part 24.1772339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7941 2.0978 1.0295 0.6522 0.1381 0.0531 free energy = -0.497392414428E+03 energy without entropy= -0.497329757961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1348707E-01 (-0.2302058E-02) number of electron 320.0000001 magnetization augmentation part 24.3505815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 2.4406 0.9938 0.9938 0.6112 0.1383 0.0531 free energy = -0.497378927357E+03 energy without entropy= -0.497355982207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8456168E-02 (-0.1763213E-03) number of electron 320.0000001 magnetization augmentation part 24.3128499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 2.4766 1.1596 1.1596 0.7524 0.6788 0.1383 0.0531 free energy = -0.497370471188E+03 energy without entropy= -0.497331155583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1111298E-03 (-0.3880329E-04) number of electron 320.0000001 magnetization augmentation part 24.2948267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 2.5938 1.3548 1.3548 0.8102 0.7552 0.7552 0.1383 0.0531 free energy = -0.497370360059E+03 energy without entropy= -0.497324750063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5938825E-04 (-0.8299627E-05) number of electron 320.0000001 magnetization augmentation part 24.2986679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 2.4436 1.9820 0.9278 0.9278 1.0577 0.8523 0.6518 0.1383 0.0531 free energy = -0.497370300670E+03 energy without entropy= -0.497325680189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1021158E-03 (-0.7762941E-06) number of electron 320.0000001 magnetization augmentation part 24.2939423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 2.5776 2.1277 1.1515 1.1515 1.1180 0.8168 0.7317 0.7317 0.1383 0.0531 free energy = -0.497370402786E+03 energy without entropy= -0.497324296794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1347193E-03 (-0.8206903E-06) number of electron 320.0000001 magnetization augmentation part 24.3026135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 2.3926 2.1232 1.4954 1.1729 1.0037 1.0037 0.7065 0.7065 0.6937 0.1383 0.0531 free energy = -0.497370268067E+03 energy without entropy= -0.497327054757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3441975E-05 (-0.5281800E-06) number of electron 320.0000001 magnetization augmentation part 24.3026135 magnetization free energy = -0.497370271509E+03 energy without entropy= -0.497327347192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3495 2 -41.3495 3 -44.4413 4 -44.4413 5 -99.3087 6 -96.1969 7 -99.3087 8 -96.1970 9 -79.2456 10 -76.0024 11 -79.2456 12 -76.0024 13 -79.1959 14 -75.6964 15 -79.1959 16 -75.6964 17 -78.6112 18 -76.2753 19 -78.6112 20 -76.2753 21 -78.9132 22 -76.1752 23 -78.9132 24 -76.1752 25 -78.1686 26 -77.0166 27 -78.1686 28 -77.0166 29 -78.2119 30 -76.6224 31 -78.2119 32 -76.6224 33 -77.3987 34 -77.4437 35 -77.3986 36 -77.4437 37 -80.1361 38 -81.5055 39 -80.1361 40 -81.5055 41 -80.1055 42 -80.8996 43 -80.1055 44 -80.8996 45 -81.5818 46 -79.5401 47 -81.5818 48 -79.5401 49 -42.0807 50 -39.9582 51 -42.0807 52 -39.9582 53 -41.8571 54 -40.1502 55 -41.8571 56 -40.1502 57 -41.8355 58 -39.8289 59 -41.8355 60 -39.8289 61 -41.9923 62 -40.0320 63 -41.9923 64 -40.0321 65 -41.3524 66 -40.1430 67 -41.3524 68 -40.1430 69 -40.1992 70 -41.2274 71 -40.1992 72 -41.2275 73 -42.8632 74 -45.1729 75 -42.8632 76 -45.1729 77 -42.8973 78 -45.3251 79 -42.8973 80 -45.3251 81 -42.7964 82 -44.9256 83 -42.7964 84 -44.9256 85 -43.8763 86 -43.7298 87 -43.8763 88 -43.7298 89 -45.3447 90 -42.8806 91 -45.3447 92 -42.8806 93 -45.3132 94 -42.7440 95 -45.3132 96 -42.7440 E-fermi : -2.0978 XC(G=0): -4.3968 alpha+bet : -3.1374 Fermi energy: -2.0978347073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8117 2.00000 2 -27.7980 2.00000 3 -26.2895 2.00000 4 -26.2495 2.00000 5 -26.1257 2.00000 6 -26.0924 2.00000 7 -25.5334 2.00000 8 -25.5275 2.00000 9 -24.8292 2.00000 10 -24.7518 2.00000 11 -24.7195 2.00000 12 -24.7058 2.00000 13 -24.6040 2.00000 14 -24.5996 2.00000 15 -24.1876 2.00000 16 -24.1776 2.00000 17 -23.7057 2.00000 18 -23.6916 2.00000 19 -23.5822 2.00000 20 -23.5382 2.00000 21 -23.4663 2.00000 22 -23.3972 2.00000 23 -22.9708 2.00000 24 -22.9189 2.00000 25 -22.8390 2.00000 26 -22.8297 2.00000 27 -22.1825 2.00000 28 -22.1651 2.00000 29 -21.9977 2.00000 30 -21.9877 2.00000 31 -21.6292 2.00000 32 -21.5442 2.00000 33 -21.3092 2.00000 34 -21.2401 2.00000 35 -20.6069 2.00000 36 -20.5653 2.00000 37 -20.5342 2.00000 38 -20.5255 2.00000 39 -20.3195 2.00000 40 -20.2392 2.00000 41 -14.2694 2.00000 42 -14.2170 2.00000 43 -14.0984 2.00000 44 -14.0005 2.00000 45 -13.9848 2.00000 46 -13.7872 2.00000 47 -13.2882 2.00000 48 -13.2840 2.00000 49 -12.9730 2.00000 50 -12.7920 2.00000 51 -12.6790 2.00000 52 -12.5213 2.00000 53 -12.3312 2.00000 54 -12.1121 2.00000 55 -11.6000 2.00000 56 -11.4160 2.00000 57 -11.2294 2.00000 58 -11.2059 2.00000 59 -11.0850 2.00000 60 -11.0249 2.00000 61 -10.9177 2.00000 62 -10.8839 2.00000 63 -10.8148 2.00000 64 -10.7610 2.00000 65 -10.7111 2.00000 66 -10.5806 2.00000 67 -10.5683 2.00000 68 -10.4119 2.00000 69 -10.2979 2.00000 70 -10.2438 2.00000 71 -10.0817 2.00000 72 -10.0508 2.00000 73 -10.0045 2.00000 74 -9.9700 2.00000 75 -9.8871 2.00000 76 -9.8324 2.00000 77 -9.6074 2.00000 78 -9.5764 2.00000 79 -9.5364 2.00000 80 -9.4795 2.00000 81 -9.4640 2.00000 82 -9.3691 2.00000 83 -9.2235 2.00000 84 -9.0998 2.00000 85 -9.0455 2.00000 86 -8.8007 2.00000 87 -8.7153 2.00000 88 -8.6849 2.00000 89 -8.3584 2.00000 90 -8.3542 2.00000 91 -8.1609 2.00000 92 -8.1107 2.00000 93 -8.0860 2.00000 94 -8.0673 2.00000 95 -8.0323 2.00000 96 -7.9638 2.00000 97 -7.8247 2.00000 98 -7.7872 2.00000 99 -7.7755 2.00000 100 -7.7347 2.00000 101 -7.5788 2.00000 102 -7.5216 2.00000 103 -7.5151 2.00000 104 -7.4683 2.00000 105 -7.4441 2.00000 106 -7.4151 2.00000 107 -7.3458 2.00000 108 -7.3019 2.00000 109 -7.2103 2.00000 110 -7.1556 2.00000 111 -7.0638 2.00000 112 -7.0622 2.00000 113 -7.0358 2.00000 114 -7.0024 2.00000 115 -6.9221 2.00000 116 -6.9035 2.00000 117 -6.8623 2.00000 118 -6.8340 2.00000 119 -6.6883 2.00000 120 -6.6158 2.00000 121 -6.5354 2.00000 122 -6.4996 2.00000 123 -6.4617 2.00000 124 -6.4409 2.00000 125 -6.2084 2.00000 126 -6.0709 2.00000 127 -5.5371 2.00000 128 -5.5048 2.00000 129 -5.3584 2.00000 130 -5.3271 2.00000 131 -5.2878 2.00000 132 -5.2229 2.00000 133 -5.1822 2.00000 134 -5.1764 2.00000 135 -5.0689 2.00000 136 -5.0427 2.00000 137 -4.9262 2.00000 138 -4.7964 2.00000 139 -4.7422 2.00000 140 -4.5975 2.00000 141 -4.5713 2.00000 142 -4.5009 2.00000 143 -4.4476 2.00000 144 -4.3617 2.00000 145 -4.2768 2.00000 146 -4.2017 2.00000 147 -4.1202 2.00000 148 -4.0767 2.00000 149 -4.0075 2.00000 150 -3.9941 2.00000 151 -3.9067 2.00000 152 -3.8911 2.00000 153 -3.5245 2.00000 154 -3.4665 2.00000 155 -2.6054 2.00000 156 -2.5214 2.00000 157 -2.4489 2.00000 158 -2.3523 2.00000 159 -2.2921 2.00000 160 -2.1411 1.77938 161 -2.1232 1.52741 162 -1.2297 0.00000 163 -0.8658 0.00000 164 -0.2548 0.00000 165 0.2676 0.00000 166 0.6104 0.00000 167 0.9387 0.00000 168 1.2139 0.00000 169 1.2689 0.00000 170 1.4863 0.00000 171 1.5338 0.00000 172 1.9860 0.00000 173 2.2039 0.00000 174 2.3653 0.00000 175 2.4047 0.00000 176 2.5559 0.00000 177 2.6848 0.00000 178 2.7745 0.00000 179 3.0139 0.00000 180 3.0219 0.00000 181 3.1807 0.00000 182 3.1934 0.00000 183 3.2758 0.00000 184 3.5601 0.00000 185 3.5712 0.00000 186 3.6665 0.00000 187 3.7210 0.00000 188 3.7827 0.00000 189 3.9071 0.00000 190 3.9577 0.00000 191 4.0503 0.00000 192 4.0637 0.00000 193 4.0744 0.00000 194 4.1533 0.00000 195 4.3171 0.00000 196 4.3251 0.00000 197 4.3707 0.00000 198 4.3815 0.00000 199 4.4674 0.00000 200 4.5046 0.00000 201 4.6269 0.00000 202 4.6749 0.00000 203 4.8064 0.00000 204 4.9386 0.00000 205 4.9689 0.00000 206 5.0197 0.00000 207 5.0287 0.00000 208 5.1250 0.00000 209 5.2219 0.00000 210 5.2461 0.00000 211 5.3330 0.00000 212 5.3782 0.00000 213 5.4931 0.00000 214 5.4952 0.00000 215 5.5715 0.00000 216 5.5816 0.00000 217 5.6644 0.00000 218 5.6835 0.00000 219 5.7190 0.00000 220 5.7516 0.00000 221 5.8199 0.00000 222 5.8820 0.00000 223 5.9954 0.00000 224 6.0549 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8059 2.00000 2 -27.7991 2.00000 3 -26.2797 2.00000 4 -26.2597 2.00000 5 -26.1163 2.00000 6 -26.0998 2.00000 7 -25.5337 2.00000 8 -25.5307 2.00000 9 -24.7906 2.00000 10 -24.7445 2.00000 11 -24.7157 2.00000 12 -24.7089 2.00000 13 -24.6414 2.00000 14 -24.6396 2.00000 15 -24.2370 2.00000 16 -24.2329 2.00000 17 -23.6435 2.00000 18 -23.6411 2.00000 19 -23.5633 2.00000 20 -23.5334 2.00000 21 -23.4366 2.00000 22 -23.3962 2.00000 23 -22.9889 2.00000 24 -22.9656 2.00000 25 -22.8121 2.00000 26 -22.8037 2.00000 27 -22.1763 2.00000 28 -22.1668 2.00000 29 -22.0058 2.00000 30 -21.9999 2.00000 31 -21.5993 2.00000 32 -21.5549 2.00000 33 -21.2941 2.00000 34 -21.2623 2.00000 35 -20.5974 2.00000 36 -20.5758 2.00000 37 -20.5350 2.00000 38 -20.5318 2.00000 39 -20.2939 2.00000 40 -20.2540 2.00000 41 -14.2547 2.00000 42 -14.2046 2.00000 43 -14.1405 2.00000 44 -14.0600 2.00000 45 -13.9868 2.00000 46 -13.9858 2.00000 47 -13.2965 2.00000 48 -13.2927 2.00000 49 -12.9615 2.00000 50 -12.8530 2.00000 51 -12.6828 2.00000 52 -12.5487 2.00000 53 -12.2420 2.00000 54 -11.9168 2.00000 55 -11.5285 2.00000 56 -11.4039 2.00000 57 -11.3130 2.00000 58 -11.3016 2.00000 59 -11.0510 2.00000 60 -11.0024 2.00000 61 -10.8284 2.00000 62 -10.8040 2.00000 63 -10.7732 2.00000 64 -10.6789 2.00000 65 -10.6103 2.00000 66 -10.5920 2.00000 67 -10.5356 2.00000 68 -10.4740 2.00000 69 -10.2948 2.00000 70 -10.2838 2.00000 71 -10.1095 2.00000 72 -10.0478 2.00000 73 -9.9245 2.00000 74 -9.9004 2.00000 75 -9.8111 2.00000 76 -9.7644 2.00000 77 -9.6807 2.00000 78 -9.6363 2.00000 79 -9.5891 2.00000 80 -9.5220 2.00000 81 -9.4264 2.00000 82 -9.3207 2.00000 83 -9.1801 2.00000 84 -9.0848 2.00000 85 -9.0748 2.00000 86 -8.9412 2.00000 87 -8.7071 2.00000 88 -8.6942 2.00000 89 -8.3973 2.00000 90 -8.3714 2.00000 91 -8.1350 2.00000 92 -8.0903 2.00000 93 -8.0736 2.00000 94 -8.0612 2.00000 95 -8.0352 2.00000 96 -7.9292 2.00000 97 -7.9122 2.00000 98 -7.8268 2.00000 99 -7.7858 2.00000 100 -7.7406 2.00000 101 -7.6648 2.00000 102 -7.5818 2.00000 103 -7.5028 2.00000 104 -7.4677 2.00000 105 -7.4631 2.00000 106 -7.4146 2.00000 107 -7.3266 2.00000 108 -7.2662 2.00000 109 -7.1863 2.00000 110 -7.1564 2.00000 111 -7.1133 2.00000 112 -7.0793 2.00000 113 -7.0070 2.00000 114 -7.0031 2.00000 115 -6.9556 2.00000 116 -6.9273 2.00000 117 -6.8148 2.00000 118 -6.7765 2.00000 119 -6.6554 2.00000 120 -6.6210 2.00000 121 -6.5430 2.00000 122 -6.5247 2.00000 123 -6.4557 2.00000 124 -6.4407 2.00000 125 -6.1555 2.00000 126 -6.0718 2.00000 127 -5.6370 2.00000 128 -5.6262 2.00000 129 -5.4356 2.00000 130 -5.4041 2.00000 131 -5.2675 2.00000 132 -5.2375 2.00000 133 -5.2206 2.00000 134 -5.2019 2.00000 135 -5.0558 2.00000 136 -4.9788 2.00000 137 -4.8767 2.00000 138 -4.8642 2.00000 139 -4.7478 2.00000 140 -4.6944 2.00000 141 -4.5412 2.00000 142 -4.4815 2.00000 143 -4.3951 2.00000 144 -4.3878 2.00000 145 -4.2374 2.00000 146 -4.2098 2.00000 147 -4.1114 2.00000 148 -4.0940 2.00000 149 -3.9876 2.00000 150 -3.9796 2.00000 151 -3.9037 2.00000 152 -3.9002 2.00000 153 -3.5099 2.00000 154 -3.4778 2.00000 155 -2.5829 2.00000 156 -2.5406 2.00000 157 -2.3318 2.00000 158 -2.3024 2.00000 159 -2.1426 1.79487 160 -2.1334 1.68599 161 -2.0701 0.43234 162 -1.1786 0.00000 163 -0.8403 0.00000 164 -0.3185 0.00000 165 -0.2029 0.00000 166 0.4232 0.00000 167 0.5817 0.00000 168 1.1618 0.00000 169 1.4860 0.00000 170 1.7143 0.00000 171 1.9509 0.00000 172 1.9878 0.00000 173 2.3505 0.00000 174 2.5081 0.00000 175 2.5555 0.00000 176 2.7297 0.00000 177 2.8188 0.00000 178 2.8563 0.00000 179 3.0240 0.00000 180 3.0710 0.00000 181 3.1845 0.00000 182 3.1996 0.00000 183 3.4589 0.00000 184 3.5109 0.00000 185 3.6057 0.00000 186 3.6981 0.00000 187 3.7455 0.00000 188 3.8119 0.00000 189 3.8670 0.00000 190 3.9244 0.00000 191 4.0079 0.00000 192 4.0201 0.00000 193 4.1133 0.00000 194 4.1599 0.00000 195 4.1755 0.00000 196 4.2566 0.00000 197 4.3959 0.00000 198 4.4471 0.00000 199 4.4718 0.00000 200 4.5528 0.00000 201 4.5720 0.00000 202 4.6165 0.00000 203 4.6576 0.00000 204 4.7248 0.00000 205 4.7987 0.00000 206 4.8256 0.00000 207 4.9989 0.00000 208 5.0912 0.00000 209 5.1644 0.00000 210 5.1730 0.00000 211 5.3096 0.00000 212 5.3143 0.00000 213 5.3867 0.00000 214 5.4404 0.00000 215 5.5253 0.00000 216 5.5864 0.00000 217 5.6036 0.00000 218 5.6209 0.00000 219 5.7139 0.00000 220 5.7488 0.00000 221 5.8395 0.00000 222 5.8678 0.00000 223 5.9454 0.00000 224 6.0624 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8049 2.00000 2 -27.8049 2.00000 3 -26.2716 2.00000 4 -26.2716 2.00000 5 -26.1071 2.00000 6 -26.1071 2.00000 7 -25.5306 2.00000 8 -25.5306 2.00000 9 -24.7903 2.00000 10 -24.7903 2.00000 11 -24.7127 2.00000 12 -24.7126 2.00000 13 -24.6023 2.00000 14 -24.6023 2.00000 15 -24.1831 2.00000 16 -24.1831 2.00000 17 -23.6913 2.00000 18 -23.6913 2.00000 19 -23.5839 2.00000 20 -23.5839 2.00000 21 -23.4122 2.00000 22 -23.4122 2.00000 23 -22.9471 2.00000 24 -22.9470 2.00000 25 -22.8346 2.00000 26 -22.8346 2.00000 27 -22.1744 2.00000 28 -22.1744 2.00000 29 -21.9926 2.00000 30 -21.9926 2.00000 31 -21.5857 2.00000 32 -21.5857 2.00000 33 -21.2777 2.00000 34 -21.2777 2.00000 35 -20.5843 2.00000 36 -20.5843 2.00000 37 -20.5294 2.00000 38 -20.5293 2.00000 39 -20.2789 2.00000 40 -20.2788 2.00000 41 -14.2305 2.00000 42 -14.2305 2.00000 43 -14.0029 2.00000 44 -14.0029 2.00000 45 -13.9742 2.00000 46 -13.9742 2.00000 47 -13.2825 2.00000 48 -13.2825 2.00000 49 -12.8546 2.00000 50 -12.8546 2.00000 51 -12.5535 2.00000 52 -12.5535 2.00000 53 -12.3035 2.00000 54 -12.3035 2.00000 55 -11.4402 2.00000 56 -11.4402 2.00000 57 -11.2300 2.00000 58 -11.2300 2.00000 59 -11.1101 2.00000 60 -11.1101 2.00000 61 -10.8993 2.00000 62 -10.8993 2.00000 63 -10.7350 2.00000 64 -10.7350 2.00000 65 -10.6639 2.00000 66 -10.6639 2.00000 67 -10.4502 2.00000 68 -10.4502 2.00000 69 -10.3012 2.00000 70 -10.3012 2.00000 71 -10.1700 2.00000 72 -10.1700 2.00000 73 -10.0023 2.00000 74 -10.0023 2.00000 75 -9.6677 2.00000 76 -9.6677 2.00000 77 -9.6458 2.00000 78 -9.6458 2.00000 79 -9.5354 2.00000 80 -9.5354 2.00000 81 -9.4008 2.00000 82 -9.4008 2.00000 83 -9.1063 2.00000 84 -9.1063 2.00000 85 -9.0705 2.00000 86 -9.0705 2.00000 87 -8.6993 2.00000 88 -8.6993 2.00000 89 -8.3454 2.00000 90 -8.3454 2.00000 91 -8.0727 2.00000 92 -8.0727 2.00000 93 -8.0121 2.00000 94 -8.0121 2.00000 95 -7.9237 2.00000 96 -7.9237 2.00000 97 -7.8399 2.00000 98 -7.8399 2.00000 99 -7.7729 2.00000 100 -7.7729 2.00000 101 -7.6285 2.00000 102 -7.6284 2.00000 103 -7.4893 2.00000 104 -7.4893 2.00000 105 -7.4160 2.00000 106 -7.4160 2.00000 107 -7.3097 2.00000 108 -7.3097 2.00000 109 -7.2338 2.00000 110 -7.2338 2.00000 111 -7.0966 2.00000 112 -7.0966 2.00000 113 -7.0533 2.00000 114 -7.0533 2.00000 115 -6.9067 2.00000 116 -6.9066 2.00000 117 -6.7980 2.00000 118 -6.7980 2.00000 119 -6.6697 2.00000 120 -6.6697 2.00000 121 -6.5173 2.00000 122 -6.5173 2.00000 123 -6.4025 2.00000 124 -6.4025 2.00000 125 -6.1560 2.00000 126 -6.1560 2.00000 127 -5.5219 2.00000 128 -5.5219 2.00000 129 -5.3497 2.00000 130 -5.3497 2.00000 131 -5.2477 2.00000 132 -5.2477 2.00000 133 -5.1799 2.00000 134 -5.1799 2.00000 135 -5.0901 2.00000 136 -5.0901 2.00000 137 -4.7870 2.00000 138 -4.7869 2.00000 139 -4.6694 2.00000 140 -4.6694 2.00000 141 -4.5511 2.00000 142 -4.5511 2.00000 143 -4.4417 2.00000 144 -4.4417 2.00000 145 -4.2357 2.00000 146 -4.2356 2.00000 147 -4.0965 2.00000 148 -4.0964 2.00000 149 -3.9865 2.00000 150 -3.9864 2.00000 151 -3.9114 2.00000 152 -3.9114 2.00000 153 -3.4950 2.00000 154 -3.4950 2.00000 155 -2.5600 2.00000 156 -2.5599 2.00000 157 -2.3225 2.00000 158 -2.3225 2.00000 159 -2.1344 1.69913 160 -2.1344 1.69851 161 -2.0573 0.25212 162 -2.0573 0.25212 163 -0.1776 0.00000 164 -0.1776 0.00000 165 0.5420 0.00000 166 0.5420 0.00000 167 0.9000 0.00000 168 0.9000 0.00000 169 1.1800 0.00000 170 1.1800 0.00000 171 1.5579 0.00000 172 1.5579 0.00000 173 2.3583 0.00000 174 2.3583 0.00000 175 2.5126 0.00000 176 2.5126 0.00000 177 2.9069 0.00000 178 2.9069 0.00000 179 3.1769 0.00000 180 3.1769 0.00000 181 3.3250 0.00000 182 3.3250 0.00000 183 3.3635 0.00000 184 3.3635 0.00000 185 3.6046 0.00000 186 3.6047 0.00000 187 3.7456 0.00000 188 3.7457 0.00000 189 3.8573 0.00000 190 3.8573 0.00000 191 4.0267 0.00000 192 4.0268 0.00000 193 4.1387 0.00000 194 4.1387 0.00000 195 4.2340 0.00000 196 4.2340 0.00000 197 4.4419 0.00000 198 4.4421 0.00000 199 4.5145 0.00000 200 4.5146 0.00000 201 4.6470 0.00000 202 4.6473 0.00000 203 4.8454 0.00000 204 4.8455 0.00000 205 4.9317 0.00000 206 4.9317 0.00000 207 5.1019 0.00000 208 5.1020 0.00000 209 5.1943 0.00000 210 5.1944 0.00000 211 5.3388 0.00000 212 5.3389 0.00000 213 5.4012 0.00000 214 5.4013 0.00000 215 5.4441 0.00000 216 5.4442 0.00000 217 5.5522 0.00000 218 5.5522 0.00000 219 5.7398 0.00000 220 5.7399 0.00000 221 5.8147 0.00000 222 5.8148 0.00000 223 5.9042 0.00000 224 5.9043 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8048 2.00000 2 -27.8002 2.00000 3 -26.2784 2.00000 4 -26.2605 2.00000 5 -26.1205 2.00000 6 -26.0962 2.00000 7 -25.5329 2.00000 8 -25.5320 2.00000 9 -24.7774 2.00000 10 -24.7632 2.00000 11 -24.7124 2.00000 12 -24.7122 2.00000 13 -24.6601 2.00000 14 -24.6095 2.00000 15 -24.2538 2.00000 16 -24.2209 2.00000 17 -23.6551 2.00000 18 -23.6216 2.00000 19 -23.5789 2.00000 20 -23.5390 2.00000 21 -23.4205 2.00000 22 -23.3983 2.00000 23 -22.9823 2.00000 24 -22.9727 2.00000 25 -22.8092 2.00000 26 -22.8073 2.00000 27 -22.1737 2.00000 28 -22.1695 2.00000 29 -22.0087 2.00000 30 -21.9990 2.00000 31 -21.5916 2.00000 32 -21.5554 2.00000 33 -21.3072 2.00000 34 -21.2544 2.00000 35 -20.6040 2.00000 36 -20.5691 2.00000 37 -20.5339 2.00000 38 -20.5312 2.00000 39 -20.3012 2.00000 40 -20.2482 2.00000 41 -14.2624 2.00000 42 -14.2061 2.00000 43 -14.1487 2.00000 44 -14.0488 2.00000 45 -13.9958 2.00000 46 -13.9693 2.00000 47 -13.3043 2.00000 48 -13.2839 2.00000 49 -12.9149 2.00000 50 -12.8910 2.00000 51 -12.6401 2.00000 52 -12.6241 2.00000 53 -12.2417 2.00000 54 -11.8985 2.00000 55 -11.4304 2.00000 56 -11.3979 2.00000 57 -11.2948 2.00000 58 -11.2429 2.00000 59 -11.2169 2.00000 60 -11.0890 2.00000 61 -10.8730 2.00000 62 -10.7866 2.00000 63 -10.7757 2.00000 64 -10.7109 2.00000 65 -10.6402 2.00000 66 -10.5228 2.00000 67 -10.5031 2.00000 68 -10.3752 2.00000 69 -10.3393 2.00000 70 -10.2092 2.00000 71 -10.1704 2.00000 72 -10.0641 2.00000 73 -9.9433 2.00000 74 -9.9286 2.00000 75 -9.7866 2.00000 76 -9.7119 2.00000 77 -9.6576 2.00000 78 -9.6335 2.00000 79 -9.5772 2.00000 80 -9.4633 2.00000 81 -9.3817 2.00000 82 -9.3383 2.00000 83 -9.1952 2.00000 84 -9.1212 2.00000 85 -9.1154 2.00000 86 -9.0992 2.00000 87 -8.7381 2.00000 88 -8.6595 2.00000 89 -8.4025 2.00000 90 -8.3389 2.00000 91 -8.1036 2.00000 92 -8.0669 2.00000 93 -8.0478 2.00000 94 -8.0153 2.00000 95 -7.9431 2.00000 96 -7.9338 2.00000 97 -7.8822 2.00000 98 -7.8489 2.00000 99 -7.7939 2.00000 100 -7.7764 2.00000 101 -7.5966 2.00000 102 -7.5743 2.00000 103 -7.5639 2.00000 104 -7.5580 2.00000 105 -7.4244 2.00000 106 -7.4088 2.00000 107 -7.3176 2.00000 108 -7.2373 2.00000 109 -7.2085 2.00000 110 -7.1898 2.00000 111 -7.1333 2.00000 112 -7.1038 2.00000 113 -7.0426 2.00000 114 -7.0203 2.00000 115 -6.9658 2.00000 116 -6.9334 2.00000 117 -6.8079 2.00000 118 -6.7472 2.00000 119 -6.7031 2.00000 120 -6.6652 2.00000 121 -6.5393 2.00000 122 -6.5366 2.00000 123 -6.3622 2.00000 124 -6.3559 2.00000 125 -6.1533 2.00000 126 -6.1482 2.00000 127 -5.6375 2.00000 128 -5.6265 2.00000 129 -5.4233 2.00000 130 -5.3985 2.00000 131 -5.2701 2.00000 132 -5.2438 2.00000 133 -5.2281 2.00000 134 -5.1781 2.00000 135 -5.0317 2.00000 136 -5.0016 2.00000 137 -4.8900 2.00000 138 -4.8604 2.00000 139 -4.7705 2.00000 140 -4.6165 2.00000 141 -4.5438 2.00000 142 -4.5087 2.00000 143 -4.4255 2.00000 144 -4.3893 2.00000 145 -4.2210 2.00000 146 -4.2199 2.00000 147 -4.1016 2.00000 148 -4.0880 2.00000 149 -4.0015 2.00000 150 -3.9720 2.00000 151 -3.9121 2.00000 152 -3.9034 2.00000 153 -3.5087 2.00000 154 -3.4745 2.00000 155 -2.5962 2.00000 156 -2.5357 2.00000 157 -2.3190 2.00000 158 -2.3065 2.00000 159 -2.1413 1.78152 160 -2.1346 1.70095 161 -1.7242 0.00000 162 -1.7019 0.00000 163 -0.7593 0.00000 164 -0.6746 0.00000 165 0.3135 0.00000 166 0.3810 0.00000 167 1.1199 0.00000 168 1.1217 0.00000 169 1.6225 0.00000 170 1.6959 0.00000 171 1.8271 0.00000 172 1.8399 0.00000 173 2.1101 0.00000 174 2.2021 0.00000 175 2.4766 0.00000 176 2.5887 0.00000 177 2.6873 0.00000 178 2.7602 0.00000 179 2.9077 0.00000 180 3.0014 0.00000 181 3.3262 0.00000 182 3.3665 0.00000 183 3.4351 0.00000 184 3.5172 0.00000 185 3.6325 0.00000 186 3.7772 0.00000 187 3.8003 0.00000 188 3.8250 0.00000 189 3.8417 0.00000 190 3.9013 0.00000 191 3.9752 0.00000 192 4.0296 0.00000 193 4.1075 0.00000 194 4.1343 0.00000 195 4.3065 0.00000 196 4.3806 0.00000 197 4.3891 0.00000 198 4.4775 0.00000 199 4.5716 0.00000 200 4.5718 0.00000 201 4.6322 0.00000 202 4.7175 0.00000 203 4.7756 0.00000 204 4.7835 0.00000 205 4.8642 0.00000 206 4.9527 0.00000 207 5.0596 0.00000 208 5.0768 0.00000 209 5.1712 0.00000 210 5.2579 0.00000 211 5.2979 0.00000 212 5.3411 0.00000 213 5.3862 0.00000 214 5.3997 0.00000 215 5.5023 0.00000 216 5.5732 0.00000 217 5.5788 0.00000 218 5.6339 0.00000 219 5.6745 0.00000 220 5.7276 0.00000 221 5.8062 0.00000 222 5.8219 0.00000 223 5.9252 0.00000 224 5.9690 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.675 0.000 0.001 -0.001 0.001 0.004 -0.002 9.675 30.923 0.002 0.006 -0.004 0.004 0.014 -0.008 0.000 0.002 6.927 0.001 -0.001 10.356 0.002 -0.001 0.001 0.006 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.004 -0.001 0.001 6.927 -0.001 0.001 10.355 0.001 0.004 10.356 0.002 -0.001 14.566 0.003 -0.002 0.004 0.014 0.002 10.357 0.001 0.003 14.568 0.002 -0.002 -0.008 -0.001 0.001 10.355 -0.002 0.002 14.565 -0.000 -0.001 -0.002 0.000 0.002 -0.002 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.004 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.003 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.895 -0.043 -0.007 -0.023 0.007 0.001 0.003 -0.002 0.005 -0.000 -0.011 -0.008 0.007 -0.043 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.007 0.000 0.103 -0.002 0.002 -0.011 0.000 -0.000 -0.003 0.003 0.001 -0.002 -0.003 -0.023 0.000 -0.002 0.098 -0.004 0.000 -0.011 0.001 -0.002 0.000 0.005 0.008 -0.010 0.007 -0.001 0.002 -0.004 0.111 -0.000 0.001 -0.012 -0.005 -0.002 0.004 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.005 -0.000 -0.003 -0.002 -0.005 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.013 -0.000 -0.000 0.003 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.013 -0.011 0.000 0.001 0.005 0.004 -0.000 -0.001 -0.000 0.003 0.003 0.018 -0.011 0.010 -0.008 0.000 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.007 -0.000 -0.003 -0.010 0.003 0.000 0.001 -0.000 0.013 0.013 0.010 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289586 Edisp (eV): -5.05266 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78542.11770 78181.57954-84834.60001 -103.58482 795.12926 307.45975 Hartree 83220.65983 83361.87665-77379.74621 -95.48330 434.02269 195.21151 E(xc) -1468.22096 -1471.66475 -1472.56618 -0.17068 2.07684 0.58402 Local ************************157879.61132 207.03422 -1150.01787 -478.75277 n-local -843.60506 -842.32841 -851.69909 1.00803 3.84771 0.11599 augment 202.61976 215.34897 218.30158 -0.63255 -5.21501 -1.42141 Kinetic 6000.34809 6179.93643 6232.05175 -8.94255 -78.39075 -19.45483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.31709 -6.93321 -5.97629 -0.01905 0.21427 0.03459 ------------------------------------------------------------------------------------- Total 5.42735 1.36775 -1.88449 -0.79071 1.66712 3.77685 in kB 4.68490 1.18064 -1.62669 -0.68254 1.43906 3.26018 external pressure = 1.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.280E+01 -.394E+01 0.149E+03 -.244E+01 0.372E+01 -.149E+03 -.262E+00 0.240E+00 0.761E+00 -.137E-03 0.467E-03 0.917E-02 0.280E+01 -.394E+01 0.149E+03 -.244E+01 0.372E+01 -.149E+03 -.262E+00 0.240E+00 0.761E+00 0.400E-05 -.141E-03 0.907E-02 0.151E+01 -.520E+01 -.272E+03 -.161E+01 0.524E+01 0.270E+03 0.117E+00 -.606E-01 0.184E+01 -.767E-04 -.345E-04 0.736E-02 0.151E+01 -.520E+01 -.272E+03 -.161E+01 0.524E+01 0.270E+03 0.117E+00 -.606E-01 0.184E+01 -.755E-04 -.475E-04 0.735E-02 0.771E+01 -.173E+02 -.267E+03 -.922E+01 0.181E+02 0.263E+03 0.139E+01 -.295E+00 0.478E+01 0.573E-04 0.340E-03 0.271E-01 0.764E+01 0.860E+01 0.100E+04 -.864E+01 -.955E+01 -.101E+04 0.103E+01 0.675E+00 0.580E+01 -.851E-03 -.209E-03 0.146E-01 0.771E+01 -.173E+02 -.267E+03 -.922E+01 0.181E+02 0.263E+03 0.139E+01 -.295E+00 0.478E+01 0.221E-04 0.216E-03 0.269E-01 0.764E+01 0.860E+01 0.100E+04 -.864E+01 -.955E+01 -.101E+04 0.103E+01 0.675E+00 0.580E+01 -.137E-02 -.703E-03 0.178E-01 -.156E+03 0.119E+03 -.335E+03 0.188E+03 -.142E+03 0.338E+03 -.308E+02 0.228E+02 -.332E+01 0.677E-04 0.896E-04 0.272E-01 0.206E+03 -.181E+03 0.111E+04 -.237E+03 0.215E+03 -.112E+04 0.309E+02 -.330E+02 0.138E+02 -.921E-02 0.105E-01 0.411E-02 -.156E+03 0.119E+03 -.335E+03 0.188E+03 -.142E+03 0.338E+03 -.308E+02 0.228E+02 -.332E+01 0.619E-04 0.872E-04 0.273E-01 0.206E+03 -.181E+03 0.111E+04 -.237E+03 0.215E+03 -.112E+04 0.309E+02 -.330E+02 0.138E+02 -.635E-02 0.646E-02 0.401E-02 0.166E+02 -.127E+03 -.692E+03 -.196E+02 0.149E+03 0.721E+03 0.302E+01 -.217E+02 -.283E+02 0.328E-03 0.549E-04 0.268E-01 0.179E+01 0.216E+03 0.128E+04 -.158E+01 -.254E+03 -.131E+04 -.190E+00 0.374E+02 0.377E+02 -.204E-03 -.637E-02 -.903E-02 0.166E+02 -.127E+03 -.692E+03 -.196E+02 0.149E+03 0.721E+03 0.302E+01 -.217E+02 -.283E+02 0.317E-03 -.431E-04 0.268E-01 0.179E+01 0.216E+03 0.128E+04 -.158E+01 -.254E+03 -.131E+04 -.190E+00 0.374E+02 0.377E+02 -.365E-03 -.108E-01 -.110E-01 -.389E+02 -.129E+03 0.217E+03 0.466E+02 0.151E+03 -.261E+03 -.766E+01 -.225E+02 0.432E+02 0.484E-03 0.967E-04 0.274E-01 0.670E+02 0.116E+03 0.551E+03 -.738E+02 -.131E+03 -.522E+03 0.668E+01 0.153E+02 -.292E+02 -.128E-02 -.287E-02 0.280E-01 -.389E+02 -.129E+03 0.217E+03 0.466E+02 0.151E+03 -.261E+03 -.766E+01 -.225E+02 0.432E+02 0.403E-03 -.338E-03 0.272E-01 0.670E+02 0.116E+03 0.551E+03 -.738E+02 -.131E+03 -.522E+03 0.668E+01 0.153E+02 -.292E+02 -.248E-02 -.568E-02 0.322E-01 0.199E+03 0.126E+03 -.255E+03 -.236E+03 -.151E+03 0.253E+03 0.370E+02 0.256E+02 0.174E+01 0.528E-05 0.934E-04 0.273E-01 -.270E+03 -.931E+02 0.101E+04 0.310E+03 0.110E+03 -.101E+04 -.394E+02 -.171E+02 0.302E+01 0.844E-02 0.424E-02 0.988E-02 0.199E+03 0.126E+03 -.255E+03 -.236E+03 -.151E+03 0.253E+03 0.370E+02 0.256E+02 0.174E+01 -.364E-04 0.795E-04 0.271E-01 -.270E+03 -.931E+02 0.101E+04 0.310E+03 0.110E+03 -.101E+04 -.394E+02 -.171E+02 0.302E+01 0.117E-01 0.631E-02 0.110E-01 -.993E+01 -.211E+02 0.213E+03 -.110E+02 0.201E+02 -.245E+03 0.209E+02 0.122E+01 0.316E+02 -.712E-04 0.571E-04 0.289E-01 0.321E+02 0.470E+02 0.597E+03 -.277E+02 -.594E+02 -.567E+03 -.423E+01 0.123E+02 -.303E+02 -.140E-02 0.108E-02 0.257E-01 -.993E+01 -.211E+02 0.213E+03 -.110E+02 0.201E+02 -.245E+03 0.209E+02 0.122E+01 0.316E+02 -.235E-03 -.698E-03 0.291E-01 0.321E+02 0.470E+02 0.597E+03 -.277E+02 -.594E+02 -.567E+03 -.423E+01 0.123E+02 -.303E+02 0.257E-04 -.185E-02 0.252E-01 -.349E+02 0.355E+02 0.258E+02 0.733E+02 -.506E+02 -.258E+02 -.385E+02 0.151E+02 -.927E-01 0.398E-03 -.341E-03 0.280E-01 0.453E+02 -.551E+02 0.761E+03 -.710E+02 0.642E+02 -.748E+03 0.256E+02 -.904E+01 -.129E+02 -.128E-02 0.168E-02 0.207E-01 -.349E+02 0.355E+02 0.258E+02 0.733E+02 -.506E+02 -.258E+02 -.385E+02 0.151E+02 -.927E-01 0.255E-03 0.245E-03 0.279E-01 0.453E+02 -.551E+02 0.761E+03 -.710E+02 0.642E+02 -.748E+03 0.256E+02 -.904E+01 -.129E+02 -.275E-03 0.572E-02 0.209E-01 0.512E+02 -.744E+01 0.215E+03 -.787E+02 0.247E+02 -.194E+03 0.274E+02 -.173E+02 -.208E+02 -.180E-02 0.761E-03 0.306E-01 -.442E+02 0.851E+00 0.486E+03 0.305E+02 -.199E+02 -.460E+03 0.138E+02 0.190E+02 -.259E+02 0.124E-02 -.575E-03 0.273E-01 0.512E+02 -.744E+01 0.215E+03 -.787E+02 0.247E+02 -.194E+03 0.274E+02 -.173E+02 -.208E+02 -.164E-02 0.279E-03 0.290E-01 -.442E+02 0.851E+00 0.486E+03 0.305E+02 -.199E+02 -.460E+03 0.138E+02 0.190E+02 -.259E+02 0.233E-02 -.113E-02 0.291E-01 0.201E+02 0.183E+02 -.764E+03 -.307E+02 -.198E+02 0.791E+03 0.107E+02 0.151E+01 -.269E+02 0.388E-03 0.543E-03 0.258E-01 -.461E+02 0.449E+01 -.986E+03 0.324E+02 0.929E+01 0.953E+03 0.136E+02 -.137E+02 0.334E+02 0.267E-02 -.964E-03 0.205E-01 0.201E+02 0.183E+02 -.764E+03 -.307E+02 -.198E+02 0.791E+03 0.107E+02 0.151E+01 -.269E+02 0.385E-03 0.488E-03 0.258E-01 -.461E+02 0.449E+01 -.986E+03 0.324E+02 0.929E+01 0.953E+03 0.136E+02 -.137E+02 0.334E+02 0.267E-02 -.973E-03 0.205E-01 -.241E+01 -.783E+01 -.823E+03 0.133E+02 -.800E+01 0.850E+03 -.106E+02 0.161E+02 -.266E+02 0.161E-03 0.140E-03 0.254E-01 -.936E+01 0.891E+01 -.104E+04 0.456E+02 -.174E+01 0.105E+04 -.362E+02 -.706E+01 -.717E+01 -.295E-02 0.657E-03 0.199E-01 -.241E+01 -.783E+01 -.823E+03 0.133E+02 -.800E+01 0.850E+03 -.106E+02 0.161E+02 -.266E+02 0.157E-03 0.188E-03 0.254E-01 -.936E+01 0.891E+01 -.104E+04 0.456E+02 -.174E+01 0.105E+04 -.362E+02 -.706E+01 -.717E+01 -.295E-02 0.661E-03 0.200E-01 0.883E+01 -.510E+02 -.106E+04 -.109E+02 0.656E+02 0.102E+04 0.203E+01 -.146E+02 0.406E+02 -.873E-03 -.357E-03 0.128E-01 -.160E+02 0.342E+01 -.502E+03 0.192E+02 -.325E+01 0.532E+03 -.321E+01 -.964E-01 -.293E+02 -.586E-03 -.594E-03 0.269E-01 0.883E+01 -.510E+02 -.106E+04 -.109E+02 0.656E+02 0.102E+04 0.203E+01 -.146E+02 0.406E+02 -.873E-03 -.345E-03 0.128E-01 -.160E+02 0.342E+01 -.502E+03 0.192E+02 -.325E+01 0.532E+03 -.321E+01 -.964E-01 -.293E+02 -.597E-03 -.551E-03 0.270E-01 0.861E+00 -.356E+02 -.460E+02 -.228E+01 0.403E+02 0.525E+02 0.147E+01 -.471E+01 -.655E+01 0.865E-06 0.315E-04 0.463E-02 0.140E+00 0.218E+02 0.186E+03 0.198E+01 -.250E+02 -.191E+03 -.217E+01 0.320E+01 0.594E+01 -.130E-02 0.853E-03 0.399E-02 0.861E+00 -.356E+02 -.460E+02 -.228E+01 0.403E+02 0.525E+02 0.147E+01 -.471E+01 -.655E+01 -.951E-05 -.251E-04 0.467E-02 0.139E+00 0.218E+02 0.186E+03 0.198E+01 -.250E+02 -.191E+03 -.217E+01 0.320E+01 0.594E+01 -.779E-03 0.154E-03 0.371E-02 -.620E+02 0.211E+02 0.253E+02 0.692E+02 -.251E+02 -.245E+02 -.721E+01 0.389E+01 -.738E+00 0.532E-04 0.466E-04 0.475E-02 0.348E+02 -.230E+02 0.126E+03 -.397E+02 0.283E+02 -.128E+03 0.470E+01 -.527E+01 0.175E+01 0.439E-04 -.270E-03 0.407E-02 -.620E+02 0.211E+02 0.253E+02 0.692E+02 -.251E+02 -.245E+02 -.721E+01 0.389E+01 -.738E+00 0.116E-04 -.856E-04 0.478E-02 0.348E+02 -.230E+02 0.126E+03 -.397E+02 0.283E+02 -.128E+03 0.470E+01 -.527E+01 0.175E+01 0.187E-03 -.881E-03 0.435E-02 0.487E+02 0.335E+02 0.269E+02 -.554E+02 -.377E+02 -.281E+02 0.672E+01 0.427E+01 0.118E+01 0.547E-04 -.559E-04 0.467E-02 -.355E+02 -.267E+02 0.120E+03 0.417E+02 0.305E+02 -.120E+03 -.617E+01 -.389E+01 -.290E+00 -.492E-03 -.284E-03 0.386E-02 0.487E+02 0.335E+02 0.269E+02 -.554E+02 -.377E+02 -.281E+02 0.672E+01 0.427E+01 0.118E+01 0.350E-04 0.472E-04 0.468E-02 -.355E+02 -.267E+02 0.120E+03 0.417E+02 0.305E+02 -.120E+03 -.617E+01 -.389E+01 -.290E+00 -.150E-03 0.301E-03 0.362E-02 0.269E+02 -.527E+02 -.172E+02 -.292E+02 0.602E+02 0.196E+02 0.230E+01 -.748E+01 -.233E+01 0.459E-04 -.130E-03 0.464E-02 -.134E+02 0.273E+02 0.194E+03 0.145E+02 -.333E+02 -.199E+03 -.972E+00 0.590E+01 0.515E+01 0.113E-03 0.931E-03 0.256E-02 0.269E+02 -.527E+02 -.172E+02 -.292E+02 0.602E+02 0.196E+02 0.230E+01 -.748E+01 -.233E+01 0.283E-04 -.654E-04 0.458E-02 -.134E+02 0.273E+02 0.194E+03 0.145E+02 -.333E+02 -.199E+03 -.972E+00 0.590E+01 0.515E+01 0.412E-03 0.194E-02 0.266E-02 -.665E+02 0.758E+01 0.333E+02 0.748E+02 -.864E+01 -.327E+02 -.817E+01 0.101E+01 -.740E+00 -.282E-03 0.817E-04 0.505E-02 0.629E+01 -.800E+01 0.155E+03 -.987E+01 0.904E+01 -.161E+03 0.358E+01 -.987E+00 0.566E+01 0.927E-03 -.201E-03 0.460E-02 -.665E+02 0.758E+01 0.333E+02 0.748E+02 -.864E+01 -.327E+02 -.817E+01 0.101E+01 -.740E+00 -.322E-03 0.230E-04 0.479E-02 0.629E+01 -.800E+01 0.155E+03 -.987E+01 0.904E+01 -.161E+03 0.358E+01 -.987E+00 0.566E+01 0.134E-02 -.308E-03 0.520E-02 0.241E+02 0.341E+02 0.959E+02 -.257E+02 -.385E+02 -.101E+03 0.173E+01 0.436E+01 0.482E+01 -.191E-03 0.258E-03 0.563E-02 -.627E+02 -.461E+02 0.993E+02 0.694E+02 0.511E+02 -.100E+03 -.658E+01 -.493E+01 0.681E+00 0.206E-03 -.298E-04 0.420E-02 0.241E+02 0.341E+02 0.959E+02 -.257E+02 -.385E+02 -.101E+03 0.173E+01 0.436E+01 0.482E+01 -.105E-03 0.283E-03 0.520E-02 -.627E+02 -.461E+02 0.993E+02 0.694E+02 0.511E+02 -.100E+03 -.658E+01 -.493E+01 0.681E+00 0.311E-03 0.359E-04 0.440E-02 0.185E+02 -.188E+02 -.623E+02 -.201E+02 0.228E+02 0.579E+02 0.165E+01 -.403E+01 0.444E+01 0.471E-04 -.506E-04 0.450E-02 0.313E+02 0.561E+02 -.228E+03 -.353E+02 -.615E+02 0.233E+03 0.418E+01 0.526E+01 -.484E+01 0.467E-03 0.440E-03 0.150E-02 0.185E+02 -.188E+02 -.623E+02 -.201E+02 0.228E+02 0.579E+02 0.165E+01 -.403E+01 0.444E+01 0.469E-04 -.615E-04 0.451E-02 0.313E+02 0.561E+02 -.228E+03 -.353E+02 -.615E+02 0.233E+03 0.418E+01 0.526E+01 -.484E+01 0.467E-03 0.440E-03 0.149E-02 -.361E+02 0.201E+02 -.906E+02 0.410E+02 -.231E+02 0.883E+02 -.501E+01 0.313E+01 0.243E+01 -.716E-04 0.915E-04 0.437E-02 -.809E+02 -.139E+02 -.201E+03 0.886E+02 0.150E+02 0.204E+03 -.775E+01 -.121E+01 -.259E+01 -.492E-03 -.162E-03 0.218E-02 -.361E+02 0.201E+02 -.906E+02 0.410E+02 -.231E+02 0.883E+02 -.501E+01 0.313E+01 0.243E+01 -.730E-04 0.789E-04 0.437E-02 -.809E+02 -.139E+02 -.201E+03 0.886E+02 0.150E+02 0.204E+03 -.775E+01 -.121E+01 -.259E+01 -.492E-03 -.163E-03 0.218E-02 0.318E+02 0.105E+02 -.930E+02 -.369E+02 -.133E+02 0.895E+02 0.492E+01 0.266E+01 0.340E+01 0.450E-04 -.226E-04 0.435E-02 0.743E+02 -.297E+02 -.206E+03 -.814E+02 0.326E+02 0.209E+03 0.708E+01 -.294E+01 -.293E+01 0.330E-03 -.112E-03 0.228E-02 0.318E+02 0.105E+02 -.930E+02 -.369E+02 -.133E+02 0.895E+02 0.492E+01 0.266E+01 0.340E+01 0.449E-04 -.107E-04 0.435E-02 0.743E+02 -.297E+02 -.206E+03 -.814E+02 0.326E+02 0.209E+03 0.708E+01 -.294E+01 -.293E+01 0.330E-03 -.111E-03 0.228E-02 -.639E+01 -.651E+02 -.968E+02 0.707E+01 0.726E+02 0.940E+02 -.705E+00 -.766E+01 0.277E+01 -.213E-04 -.176E-03 0.425E-02 0.807E+01 0.459E+02 -.127E+03 -.973E+01 -.514E+02 0.123E+03 0.161E+01 0.557E+01 0.401E+01 -.612E-04 0.319E-03 0.374E-02 -.639E+01 -.651E+02 -.968E+02 0.707E+01 0.726E+02 0.940E+02 -.705E+00 -.766E+01 0.277E+01 -.221E-04 -.169E-03 0.424E-02 0.807E+01 0.459E+02 -.127E+03 -.973E+01 -.514E+02 0.123E+03 0.161E+01 0.557E+01 0.401E+01 -.613E-04 0.317E-03 0.375E-02 0.671E+02 0.126E+02 -.231E+03 -.734E+02 -.142E+02 0.236E+03 0.638E+01 0.158E+01 -.484E+01 0.615E-03 0.118E-03 -.174E-03 0.361E+02 0.625E+01 -.264E+02 -.428E+02 -.720E+01 0.224E+02 0.665E+01 0.981E+00 0.379E+01 0.783E-04 0.159E-04 0.450E-02 0.671E+02 0.126E+02 -.231E+03 -.734E+02 -.142E+02 0.236E+03 0.638E+01 0.158E+01 -.484E+01 0.615E-03 0.119E-03 -.174E-03 0.361E+02 0.625E+01 -.264E+02 -.428E+02 -.720E+01 0.224E+02 0.665E+01 0.981E+00 0.379E+01 0.749E-04 0.232E-04 0.452E-02 -.694E+02 0.300E+01 -.228E+03 0.762E+02 -.376E+01 0.233E+03 -.684E+01 0.757E+00 -.447E+01 -.779E-03 0.877E-04 -.103E-04 -.338E+02 0.469E+01 -.147E+02 0.400E+02 -.528E+01 0.975E+01 -.603E+01 0.622E+00 0.480E+01 -.700E-04 -.155E-04 0.451E-02 -.694E+02 0.300E+01 -.228E+03 0.762E+02 -.376E+01 0.233E+03 -.684E+01 0.757E+00 -.447E+01 -.779E-03 0.870E-04 -.102E-04 -.338E+02 0.469E+01 -.147E+02 0.400E+02 -.528E+01 0.975E+01 -.603E+01 0.622E+00 0.480E+01 -.683E-04 -.244E-04 0.447E-02 ----------------------------------------------------------------------------------------------- -.368E+02 -.218E+02 0.271E+01 0.284E-12 -.276E-12 -.313E-12 0.368E+02 0.218E+02 -.388E+01 -.510E-02 0.964E-02 0.117E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09335 -0.07915 15.18226 0.106404 0.022180 -0.033359 3.51189 4.87114 15.18226 0.106404 0.022180 -0.033359 6.78222 9.02782 21.06227 0.002952 -0.026780 0.032163 3.17699 4.07752 21.06227 0.002952 -0.026780 0.032163 3.21862 8.13189 18.46425 -0.130710 0.441542 -0.013558 4.00257 1.82571 12.45139 0.021272 -0.268122 0.123114 6.82385 3.18160 18.46425 -0.130710 0.441542 -0.013558 0.39733 6.77600 12.45139 0.021272 -0.268122 0.123114 0.77743 2.26944 18.73455 0.261582 -0.290731 0.113649 6.61260 7.83073 12.21942 -0.288545 0.264647 0.022464 4.38267 7.21973 18.73455 0.261582 -0.290731 0.113649 3.00737 2.88044 12.21942 -0.288545 0.264647 0.022464 3.12128 9.09138 19.64631 -0.042709 -0.061553 0.171027 4.00639 0.79016 11.43970 0.012859 -0.077995 -0.158998 6.72652 4.14108 19.64631 -0.042709 -0.061553 0.171027 0.40115 5.74045 11.43970 0.012859 -0.077995 -0.158998 3.46502 8.85395 17.22703 0.006693 0.093505 -0.114115 3.69059 1.16644 13.83258 -0.114713 0.008334 0.096320 7.07026 3.90365 17.22703 0.006693 0.093505 -0.114115 0.08535 6.11673 13.83258 -0.114713 0.008334 0.096320 1.98494 7.33091 18.45479 -0.270343 -0.272644 0.012698 5.36012 2.44628 12.62342 0.052566 0.062616 0.043629 5.59018 2.38061 18.45479 -0.270343 -0.272644 0.012698 1.75488 7.39657 12.62342 0.052566 0.062616 0.043629 1.47375 0.69670 16.37534 -0.024257 0.194696 0.103120 5.42130 9.07251 14.25225 0.230260 -0.129585 -0.123278 5.07898 5.64700 16.37534 -0.024257 0.194696 0.103120 1.81606 4.12221 14.25225 0.230260 -0.129585 -0.123278 2.43506 4.94072 17.05078 -0.141561 -0.051440 -0.110440 4.94955 4.86781 13.76471 -0.201462 0.018735 0.139118 6.04030 -0.00958 17.05078 -0.141561 -0.051440 -0.110440 1.34432 9.81811 13.76471 -0.201462 0.018735 0.139118 0.27627 7.83819 15.79952 -0.020997 -0.040118 0.041750 6.58088 1.93069 14.85051 0.111547 -0.065486 0.339809 3.88151 2.88789 15.79952 -0.020997 -0.040118 0.041750 2.97565 6.88099 14.85051 0.111547 -0.065486 0.339809 1.02435 0.45607 20.50504 0.149105 0.021389 -0.219886 1.04959 7.88497 22.08387 0.026007 0.077535 0.069680 4.62959 5.40637 20.50504 0.149105 0.021389 -0.219886 4.65483 2.93467 22.08387 0.026007 0.077535 0.069680 1.50991 5.19475 20.79642 0.288058 0.293167 0.013986 1.97568 2.51216 21.99341 -0.040076 0.115885 0.050134 5.11514 0.24446 20.79642 0.288058 0.293167 0.013986 5.58092 7.46245 21.99341 -0.040076 0.115885 0.050134 3.15763 5.23054 23.02382 -0.034679 0.018015 0.090375 3.23422 2.83340 19.50424 -0.009255 0.073988 0.162181 6.76287 0.28024 23.02382 -0.034679 0.018015 0.090375 6.83946 7.78370 19.50424 -0.009255 0.073988 0.162181 1.31952 1.24533 17.16923 0.021534 -0.059598 -0.088618 5.73240 8.62667 13.39891 -0.032069 -0.000411 0.129547 4.92476 6.19563 17.16923 0.021534 -0.059598 -0.088618 2.12716 3.67638 13.39891 -0.032069 -0.000411 0.129547 2.33365 0.24287 16.48801 -0.084970 -0.049007 0.034376 4.78370 9.80097 13.99543 -0.216223 0.033578 -0.013434 5.93888 5.19317 16.48801 -0.084970 -0.049007 0.034376 1.17846 4.85068 13.99543 -0.216223 0.033578 -0.013434 1.60115 4.43697 16.91325 -0.008858 0.031563 0.012372 5.80248 5.38861 13.79958 0.023506 -0.008749 -0.091209 5.20639 9.38727 16.91325 -0.008858 0.031563 0.012372 2.19725 0.43831 13.79958 0.023506 -0.008749 -0.091209 2.13816 5.83280 17.32499 0.006132 0.049212 0.065624 5.08472 4.12810 13.12607 0.038962 -0.099481 -0.073922 5.74339 0.88250 17.32499 0.006132 0.049212 0.065624 1.47948 9.07840 13.12607 0.038962 -0.099481 -0.073922 1.24171 7.71337 15.87858 0.178946 -0.032047 -0.090444 6.05546 2.08785 13.99807 -0.009677 0.041424 -0.368587 4.84695 2.76308 15.87858 0.178946 -0.032047 -0.090444 2.45022 7.03815 13.99807 -0.009677 0.041424 -0.368587 0.04262 7.17776 15.05976 0.140735 0.008872 -0.028831 0.14835 2.51732 14.75828 0.077614 0.043167 0.019052 3.64785 2.22746 15.05976 0.140735 0.008872 -0.028831 3.75358 7.46762 14.75828 0.077614 0.043167 0.019052 0.76570 1.12605 19.76524 0.090018 -0.089606 0.063635 0.58337 7.26422 22.67750 0.159977 -0.073591 -0.040933 4.37094 6.07635 19.76524 0.090018 -0.089606 0.063635 4.18861 2.31393 22.67750 0.159977 -0.073591 -0.040933 1.82736 9.85495 20.10510 -0.102790 0.045332 0.058751 1.95793 8.01774 22.41329 -0.059474 -0.059051 -0.045645 5.43260 4.90466 20.10510 -0.102790 0.045332 0.058751 5.56317 3.06745 22.41329 -0.059474 -0.059051 -0.045645 0.74781 4.78861 20.26022 -0.190070 -0.130671 -0.133360 1.12675 2.85073 22.33331 -0.009414 -0.031833 0.037037 4.35305 -0.16168 20.26022 -0.190070 -0.130671 -0.133360 4.73198 7.80103 22.33331 -0.009414 -0.031833 0.037037 1.59432 6.11151 20.45697 -0.012734 -0.155882 -0.033679 1.71882 1.72038 21.41979 -0.024538 0.019243 0.026424 5.19955 1.16122 20.45697 -0.012734 -0.155882 -0.033679 5.32406 6.67067 21.41979 -0.024538 0.019243 0.026424 2.40868 5.03328 23.62177 -0.008932 0.030603 -0.049518 2.38547 2.70752 19.01019 -0.077725 0.035020 -0.134293 6.01391 0.08298 23.62177 -0.008932 0.030603 -0.049518 5.99070 7.65782 19.01019 -0.077725 0.035020 -0.134293 0.35219 0.17954 23.57706 0.023650 -0.020254 -0.038585 0.39660 7.70640 18.88204 0.126399 0.050387 -0.067341 3.95742 5.12983 23.57706 0.023650 -0.020254 -0.038585 4.00184 2.75611 18.88204 0.126399 0.050387 -0.067341 ----------------------------------------------------------------------------------- total drift: 0.003385 -0.000449 0.004212 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4229339559 eV energy without entropy= -502.3800096389 energy(sigma->0) = -502.40147180 d Force = 0.3112095E-01[-0.295E-02, 0.652E-01] d Energy = 0.3147872E-01-0.358E-03 d Force =-0.2536543E+02[-0.247E+02,-0.260E+02] d Ewald =-0.2536407E+02-0.136E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2021424E-01 (-0.5661601E+00) number of electron 320.0000002 magnetization augmentation part 24.2958880 magnetization free energy = -0.497390482311E+03 energy without entropy= -0.497348042434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1100003E-01 (-0.1124985E-01) number of electron 320.0000002 magnetization augmentation part 24.2733494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 0.6289 free energy = -0.497401482342E+03 energy without entropy= -0.497351425329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1522357E-01 (-0.5796728E-03) number of electron 320.0000002 magnetization augmentation part 24.3473331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5188 0.8778 0.1597 free energy = -0.497416705915E+03 energy without entropy= -0.497395192868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1576327E-01 (-0.3249450E-03) number of electron 320.0000002 magnetization augmentation part 24.3167703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 1.8037 0.9387 0.1953 free energy = -0.497400942641E+03 energy without entropy= -0.497366277796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1809929E-01 (-0.3782367E-03) number of electron 320.0000002 magnetization augmentation part 24.1704032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8781 2.0527 0.9815 0.2391 0.2391 free energy = -0.497419041933E+03 energy without entropy= -0.497353450646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1872875E-01 (-0.5211478E-03) number of electron 320.0000002 magnetization augmentation part 24.3086133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7497 2.1148 0.9859 0.2580 0.2580 0.1319 free energy = -0.497400313180E+03 energy without entropy= -0.497362526854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8206135E-03 (-0.9688004E-03) number of electron 320.0000002 magnetization augmentation part 24.3168301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 2.3094 0.9124 0.9124 0.2361 0.2361 0.0827 free energy = -0.497401133794E+03 energy without entropy= -0.497366651513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1217722E-02 (-0.1187423E-03) number of electron 320.0000002 magnetization augmentation part 24.2991941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 2.4383 1.2444 1.2444 0.7790 0.2326 0.2326 0.0829 free energy = -0.497399916072E+03 energy without entropy= -0.497358355401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1757097E-03 (-0.7616726E-05) number of electron 320.0000002 magnetization augmentation part 24.2849288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 2.6058 1.3595 1.3595 0.8964 0.8580 0.2336 0.2336 0.0829 free energy = -0.497400091781E+03 energy without entropy= -0.497353656710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1409125E-03 (-0.2855032E-05) number of electron 320.0000002 magnetization augmentation part 24.2902013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 2.6748 1.9078 1.0406 1.0406 0.9594 0.8011 0.2335 0.2335 0.0829 free energy = -0.497399950869E+03 energy without entropy= -0.497355174366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1913647E-04 (-0.6037309E-06) number of electron 320.0000002 magnetization augmentation part 24.2912510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.6135 1.9122 1.1268 1.1268 1.0243 1.0243 0.8197 0.2335 0.2335 0.0829 free energy = -0.497399931732E+03 energy without entropy= -0.497355523352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2796628E-04 (-0.1923531E-06) number of electron 320.0000002 magnetization augmentation part 24.2937060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 2.2774 2.1180 1.5133 1.5133 1.0230 1.0230 0.8271 0.8271 0.2335 0.2335 0.0829 free energy = -0.497399903766E+03 energy without entropy= -0.497356326422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6757589E-05 (-0.1962328E-06) number of electron 320.0000002 magnetization augmentation part 24.2937060 magnetization free energy = -0.497399897009E+03 energy without entropy= -0.497356953206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3490 2 -41.3490 3 -44.4389 4 -44.4389 5 -99.3163 6 -96.1995 7 -99.3163 8 -96.1995 9 -79.2316 10 -75.9921 11 -79.2316 12 -75.9921 13 -79.2025 14 -75.6967 15 -79.2025 16 -75.6967 17 -78.6368 18 -76.2908 19 -78.6368 20 -76.2908 21 -78.9152 22 -76.1762 23 -78.9152 24 -76.1762 25 -78.1671 26 -77.0207 27 -78.1671 28 -77.0207 29 -78.2171 30 -76.6086 31 -78.2171 32 -76.6086 33 -77.4042 34 -77.4274 35 -77.4042 36 -77.4274 37 -80.1212 38 -81.4989 39 -80.1212 40 -81.4989 41 -80.1031 42 -80.9117 43 -80.1031 44 -80.9117 45 -81.5864 46 -79.5257 47 -81.5864 48 -79.5257 49 -42.0881 50 -39.9547 51 -42.0881 52 -39.9547 53 -41.8544 54 -40.1575 55 -41.8544 56 -40.1575 57 -41.8478 58 -39.7950 59 -41.8478 60 -39.7950 61 -41.9840 62 -40.0159 63 -41.9840 64 -40.0159 65 -41.3212 66 -40.0918 67 -41.3212 68 -40.0918 69 -40.2180 70 -41.1936 71 -40.2180 72 -41.1936 73 -42.8420 74 -45.1672 75 -42.8420 76 -45.1672 77 -42.9066 78 -45.3281 79 -42.9066 80 -45.3281 81 -42.7880 82 -44.9392 83 -42.7880 84 -44.9392 85 -43.8718 86 -43.7300 87 -43.8718 88 -43.7300 89 -45.3532 90 -42.8561 91 -45.3532 92 -42.8561 93 -45.3131 94 -42.7098 95 -45.3131 96 -42.7098 E-fermi : -2.0943 XC(G=0): -4.3834 alpha+bet : -3.1374 Fermi energy: -2.0943415932 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8012 2.00000 2 -27.7874 2.00000 3 -26.2939 2.00000 4 -26.2556 2.00000 5 -26.1214 2.00000 6 -26.0900 2.00000 7 -25.5408 2.00000 8 -25.5347 2.00000 9 -24.8232 2.00000 10 -24.7465 2.00000 11 -24.7174 2.00000 12 -24.7037 2.00000 13 -24.5981 2.00000 14 -24.5930 2.00000 15 -24.1656 2.00000 16 -24.1554 2.00000 17 -23.6896 2.00000 18 -23.6867 2.00000 19 -23.5778 2.00000 20 -23.5389 2.00000 21 -23.4705 2.00000 22 -23.3964 2.00000 23 -22.9756 2.00000 24 -22.9232 2.00000 25 -22.8430 2.00000 26 -22.8328 2.00000 27 -22.1679 2.00000 28 -22.1506 2.00000 29 -21.9758 2.00000 30 -21.9666 2.00000 31 -21.6290 2.00000 32 -21.5448 2.00000 33 -21.2913 2.00000 34 -21.2186 2.00000 35 -20.5920 2.00000 36 -20.5552 2.00000 37 -20.5297 2.00000 38 -20.5207 2.00000 39 -20.3382 2.00000 40 -20.2510 2.00000 41 -14.2799 2.00000 42 -14.2289 2.00000 43 -14.1067 2.00000 44 -13.9903 2.00000 45 -13.9741 2.00000 46 -13.7915 2.00000 47 -13.2941 2.00000 48 -13.2889 2.00000 49 -12.9702 2.00000 50 -12.7825 2.00000 51 -12.6636 2.00000 52 -12.4942 2.00000 53 -12.3117 2.00000 54 -12.1086 2.00000 55 -11.5964 2.00000 56 -11.4167 2.00000 57 -11.2271 2.00000 58 -11.2048 2.00000 59 -11.0858 2.00000 60 -11.0246 2.00000 61 -10.9114 2.00000 62 -10.8817 2.00000 63 -10.8183 2.00000 64 -10.7643 2.00000 65 -10.7123 2.00000 66 -10.5808 2.00000 67 -10.5692 2.00000 68 -10.4153 2.00000 69 -10.3013 2.00000 70 -10.2488 2.00000 71 -10.0742 2.00000 72 -10.0470 2.00000 73 -10.0005 2.00000 74 -9.9511 2.00000 75 -9.8772 2.00000 76 -9.8300 2.00000 77 -9.5949 2.00000 78 -9.5735 2.00000 79 -9.5310 2.00000 80 -9.4726 2.00000 81 -9.4634 2.00000 82 -9.3639 2.00000 83 -9.1954 2.00000 84 -9.0977 2.00000 85 -9.0448 2.00000 86 -8.7837 2.00000 87 -8.7153 2.00000 88 -8.6837 2.00000 89 -8.3573 2.00000 90 -8.3542 2.00000 91 -8.1633 2.00000 92 -8.1129 2.00000 93 -8.0928 2.00000 94 -8.0648 2.00000 95 -8.0316 2.00000 96 -7.9693 2.00000 97 -7.8297 2.00000 98 -7.7870 2.00000 99 -7.7801 2.00000 100 -7.7296 2.00000 101 -7.5839 2.00000 102 -7.5207 2.00000 103 -7.5189 2.00000 104 -7.4639 2.00000 105 -7.4411 2.00000 106 -7.4071 2.00000 107 -7.3476 2.00000 108 -7.2978 2.00000 109 -7.2099 2.00000 110 -7.1512 2.00000 111 -7.0627 2.00000 112 -7.0611 2.00000 113 -7.0366 2.00000 114 -7.0040 2.00000 115 -6.9212 2.00000 116 -6.8989 2.00000 117 -6.8552 2.00000 118 -6.8295 2.00000 119 -6.6865 2.00000 120 -6.6175 2.00000 121 -6.5250 2.00000 122 -6.4895 2.00000 123 -6.4555 2.00000 124 -6.4329 2.00000 125 -6.2151 2.00000 126 -6.0696 2.00000 127 -5.5330 2.00000 128 -5.4981 2.00000 129 -5.3676 2.00000 130 -5.3350 2.00000 131 -5.2968 2.00000 132 -5.2328 2.00000 133 -5.1911 2.00000 134 -5.1806 2.00000 135 -5.0727 2.00000 136 -5.0428 2.00000 137 -4.9277 2.00000 138 -4.7971 2.00000 139 -4.7431 2.00000 140 -4.6014 2.00000 141 -4.5725 2.00000 142 -4.5010 2.00000 143 -4.4502 2.00000 144 -4.3577 2.00000 145 -4.2784 2.00000 146 -4.1979 2.00000 147 -4.1206 2.00000 148 -4.0751 2.00000 149 -4.0024 2.00000 150 -3.9910 2.00000 151 -3.9057 2.00000 152 -3.8936 2.00000 153 -3.5136 2.00000 154 -3.4544 2.00000 155 -2.6066 2.00000 156 -2.5219 2.00000 157 -2.4456 2.00000 158 -2.3568 2.00000 159 -2.2957 2.00000 160 -2.1380 1.78269 161 -2.1195 1.52263 162 -1.2268 0.00000 163 -0.8610 0.00000 164 -0.2560 0.00000 165 0.2718 0.00000 166 0.6089 0.00000 167 0.9381 0.00000 168 1.2181 0.00000 169 1.2684 0.00000 170 1.4867 0.00000 171 1.5370 0.00000 172 1.9885 0.00000 173 2.2085 0.00000 174 2.3691 0.00000 175 2.4094 0.00000 176 2.5534 0.00000 177 2.6789 0.00000 178 2.7867 0.00000 179 3.0134 0.00000 180 3.0196 0.00000 181 3.1814 0.00000 182 3.1823 0.00000 183 3.2827 0.00000 184 3.5360 0.00000 185 3.5772 0.00000 186 3.6663 0.00000 187 3.7194 0.00000 188 3.7757 0.00000 189 3.9178 0.00000 190 3.9553 0.00000 191 4.0419 0.00000 192 4.0646 0.00000 193 4.0816 0.00000 194 4.1499 0.00000 195 4.3147 0.00000 196 4.3226 0.00000 197 4.3724 0.00000 198 4.3733 0.00000 199 4.4661 0.00000 200 4.4970 0.00000 201 4.6304 0.00000 202 4.6830 0.00000 203 4.8083 0.00000 204 4.9423 0.00000 205 4.9698 0.00000 206 5.0237 0.00000 207 5.0288 0.00000 208 5.1416 0.00000 209 5.2384 0.00000 210 5.2548 0.00000 211 5.3375 0.00000 212 5.3879 0.00000 213 5.4944 0.00000 214 5.4989 0.00000 215 5.5752 0.00000 216 5.5924 0.00000 217 5.6739 0.00000 218 5.6868 0.00000 219 5.7209 0.00000 220 5.7643 0.00000 221 5.8350 0.00000 222 5.8776 0.00000 223 6.0074 0.00000 224 6.0528 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7954 2.00000 2 -27.7885 2.00000 3 -26.2843 2.00000 4 -26.2653 2.00000 5 -26.1125 2.00000 6 -26.0969 2.00000 7 -25.5410 2.00000 8 -25.5380 2.00000 9 -24.7846 2.00000 10 -24.7391 2.00000 11 -24.7137 2.00000 12 -24.7068 2.00000 13 -24.6344 2.00000 14 -24.6329 2.00000 15 -24.2138 2.00000 16 -24.2102 2.00000 17 -23.6508 2.00000 18 -23.6476 2.00000 19 -23.5484 2.00000 20 -23.5203 2.00000 21 -23.4362 2.00000 22 -23.3923 2.00000 23 -22.9927 2.00000 24 -22.9692 2.00000 25 -22.8165 2.00000 26 -22.8077 2.00000 27 -22.1613 2.00000 28 -22.1519 2.00000 29 -21.9852 2.00000 30 -21.9797 2.00000 31 -21.5989 2.00000 32 -21.5550 2.00000 33 -21.2751 2.00000 34 -21.2415 2.00000 35 -20.5821 2.00000 36 -20.5621 2.00000 37 -20.5326 2.00000 38 -20.5301 2.00000 39 -20.3101 2.00000 40 -20.2669 2.00000 41 -14.2630 2.00000 42 -14.2162 2.00000 43 -14.1477 2.00000 44 -14.0600 2.00000 45 -13.9773 2.00000 46 -13.9764 2.00000 47 -13.3026 2.00000 48 -13.2982 2.00000 49 -12.9556 2.00000 50 -12.8440 2.00000 51 -12.6656 2.00000 52 -12.5332 2.00000 53 -12.2306 2.00000 54 -11.9084 2.00000 55 -11.5284 2.00000 56 -11.4072 2.00000 57 -11.3128 2.00000 58 -11.3008 2.00000 59 -11.0472 2.00000 60 -11.0001 2.00000 61 -10.8279 2.00000 62 -10.8037 2.00000 63 -10.7735 2.00000 64 -10.6808 2.00000 65 -10.6133 2.00000 66 -10.5922 2.00000 67 -10.5281 2.00000 68 -10.4737 2.00000 69 -10.2980 2.00000 70 -10.2890 2.00000 71 -10.1048 2.00000 72 -10.0373 2.00000 73 -9.9158 2.00000 74 -9.8885 2.00000 75 -9.8068 2.00000 76 -9.7628 2.00000 77 -9.6752 2.00000 78 -9.6361 2.00000 79 -9.5707 2.00000 80 -9.5052 2.00000 81 -9.4224 2.00000 82 -9.3169 2.00000 83 -9.1641 2.00000 84 -9.0814 2.00000 85 -9.0746 2.00000 86 -8.9271 2.00000 87 -8.7060 2.00000 88 -8.6926 2.00000 89 -8.3979 2.00000 90 -8.3711 2.00000 91 -8.1379 2.00000 92 -8.0948 2.00000 93 -8.0723 2.00000 94 -8.0609 2.00000 95 -8.0347 2.00000 96 -7.9292 2.00000 97 -7.9159 2.00000 98 -7.8272 2.00000 99 -7.7874 2.00000 100 -7.7449 2.00000 101 -7.6689 2.00000 102 -7.5830 2.00000 103 -7.5003 2.00000 104 -7.4634 2.00000 105 -7.4565 2.00000 106 -7.4093 2.00000 107 -7.3236 2.00000 108 -7.2620 2.00000 109 -7.1854 2.00000 110 -7.1544 2.00000 111 -7.1131 2.00000 112 -7.0801 2.00000 113 -7.0093 2.00000 114 -7.0034 2.00000 115 -6.9571 2.00000 116 -6.9251 2.00000 117 -6.8087 2.00000 118 -6.7702 2.00000 119 -6.6541 2.00000 120 -6.6214 2.00000 121 -6.5308 2.00000 122 -6.5118 2.00000 123 -6.4520 2.00000 124 -6.4354 2.00000 125 -6.1600 2.00000 126 -6.0718 2.00000 127 -5.6328 2.00000 128 -5.6214 2.00000 129 -5.4441 2.00000 130 -5.4137 2.00000 131 -5.2737 2.00000 132 -5.2463 2.00000 133 -5.2294 2.00000 134 -5.2071 2.00000 135 -5.0567 2.00000 136 -4.9835 2.00000 137 -4.8796 2.00000 138 -4.8661 2.00000 139 -4.7495 2.00000 140 -4.6949 2.00000 141 -4.5436 2.00000 142 -4.4835 2.00000 143 -4.3936 2.00000 144 -4.3833 2.00000 145 -4.2387 2.00000 146 -4.2082 2.00000 147 -4.1114 2.00000 148 -4.0932 2.00000 149 -3.9839 2.00000 150 -3.9748 2.00000 151 -3.9039 2.00000 152 -3.9021 2.00000 153 -3.4990 2.00000 154 -3.4663 2.00000 155 -2.5838 2.00000 156 -2.5412 2.00000 157 -2.3361 2.00000 158 -2.3063 2.00000 159 -2.1393 1.79622 160 -2.1298 1.68363 161 -2.0666 0.43215 162 -1.1746 0.00000 163 -0.8373 0.00000 164 -0.3155 0.00000 165 -0.2026 0.00000 166 0.4275 0.00000 167 0.5834 0.00000 168 1.1615 0.00000 169 1.4867 0.00000 170 1.7157 0.00000 171 1.9511 0.00000 172 1.9886 0.00000 173 2.3504 0.00000 174 2.5082 0.00000 175 2.5590 0.00000 176 2.7327 0.00000 177 2.8214 0.00000 178 2.8562 0.00000 179 3.0202 0.00000 180 3.0768 0.00000 181 3.1801 0.00000 182 3.1956 0.00000 183 3.4636 0.00000 184 3.5181 0.00000 185 3.6055 0.00000 186 3.6876 0.00000 187 3.7391 0.00000 188 3.7981 0.00000 189 3.8684 0.00000 190 3.9207 0.00000 191 4.0086 0.00000 192 4.0156 0.00000 193 4.1109 0.00000 194 4.1456 0.00000 195 4.1732 0.00000 196 4.2631 0.00000 197 4.3892 0.00000 198 4.4423 0.00000 199 4.4769 0.00000 200 4.5585 0.00000 201 4.5794 0.00000 202 4.6180 0.00000 203 4.6658 0.00000 204 4.7257 0.00000 205 4.8055 0.00000 206 4.8346 0.00000 207 4.9971 0.00000 208 5.0958 0.00000 209 5.1677 0.00000 210 5.1752 0.00000 211 5.3196 0.00000 212 5.3224 0.00000 213 5.4073 0.00000 214 5.4379 0.00000 215 5.5257 0.00000 216 5.5924 0.00000 217 5.6158 0.00000 218 5.6296 0.00000 219 5.7174 0.00000 220 5.7525 0.00000 221 5.8540 0.00000 222 5.8688 0.00000 223 5.9521 0.00000 224 6.0801 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7943 2.00000 2 -27.7943 2.00000 3 -26.2765 2.00000 4 -26.2765 2.00000 5 -26.1040 2.00000 6 -26.1040 2.00000 7 -25.5379 2.00000 8 -25.5379 2.00000 9 -24.7845 2.00000 10 -24.7845 2.00000 11 -24.7106 2.00000 12 -24.7106 2.00000 13 -24.5961 2.00000 14 -24.5961 2.00000 15 -24.1610 2.00000 16 -24.1610 2.00000 17 -23.6802 2.00000 18 -23.6802 2.00000 19 -23.5835 2.00000 20 -23.5835 2.00000 21 -23.4129 2.00000 22 -23.4129 2.00000 23 -22.9516 2.00000 24 -22.9516 2.00000 25 -22.8383 2.00000 26 -22.8383 2.00000 27 -22.1599 2.00000 28 -22.1599 2.00000 29 -21.9712 2.00000 30 -21.9712 2.00000 31 -21.5858 2.00000 32 -21.5858 2.00000 33 -21.2582 2.00000 34 -21.2582 2.00000 35 -20.5714 2.00000 36 -20.5714 2.00000 37 -20.5254 2.00000 38 -20.5253 2.00000 39 -20.2937 2.00000 40 -20.2937 2.00000 41 -14.2423 2.00000 42 -14.2423 2.00000 43 -13.9996 2.00000 44 -13.9996 2.00000 45 -13.9730 2.00000 46 -13.9730 2.00000 47 -13.2880 2.00000 48 -13.2880 2.00000 49 -12.8450 2.00000 50 -12.8450 2.00000 51 -12.5355 2.00000 52 -12.5355 2.00000 53 -12.2920 2.00000 54 -12.2920 2.00000 55 -11.4387 2.00000 56 -11.4387 2.00000 57 -11.2297 2.00000 58 -11.2297 2.00000 59 -11.1089 2.00000 60 -11.1089 2.00000 61 -10.8940 2.00000 62 -10.8940 2.00000 63 -10.7379 2.00000 64 -10.7379 2.00000 65 -10.6669 2.00000 66 -10.6669 2.00000 67 -10.4486 2.00000 68 -10.4486 2.00000 69 -10.3043 2.00000 70 -10.3043 2.00000 71 -10.1726 2.00000 72 -10.1726 2.00000 73 -9.9860 2.00000 74 -9.9860 2.00000 75 -9.6595 2.00000 76 -9.6595 2.00000 77 -9.6380 2.00000 78 -9.6380 2.00000 79 -9.5332 2.00000 80 -9.5332 2.00000 81 -9.3986 2.00000 82 -9.3986 2.00000 83 -9.0901 2.00000 84 -9.0901 2.00000 85 -9.0623 2.00000 86 -9.0623 2.00000 87 -8.6988 2.00000 88 -8.6988 2.00000 89 -8.3447 2.00000 90 -8.3447 2.00000 91 -8.0740 2.00000 92 -8.0740 2.00000 93 -8.0126 2.00000 94 -8.0126 2.00000 95 -7.9288 2.00000 96 -7.9288 2.00000 97 -7.8449 2.00000 98 -7.8449 2.00000 99 -7.7689 2.00000 100 -7.7689 2.00000 101 -7.6284 2.00000 102 -7.6284 2.00000 103 -7.4857 2.00000 104 -7.4857 2.00000 105 -7.4160 2.00000 106 -7.4160 2.00000 107 -7.3069 2.00000 108 -7.3069 2.00000 109 -7.2343 2.00000 110 -7.2343 2.00000 111 -7.0958 2.00000 112 -7.0958 2.00000 113 -7.0539 2.00000 114 -7.0539 2.00000 115 -6.9029 2.00000 116 -6.9029 2.00000 117 -6.7922 2.00000 118 -6.7922 2.00000 119 -6.6693 2.00000 120 -6.6693 2.00000 121 -6.5047 2.00000 122 -6.5047 2.00000 123 -6.3984 2.00000 124 -6.3984 2.00000 125 -6.1586 2.00000 126 -6.1586 2.00000 127 -5.5165 2.00000 128 -5.5165 2.00000 129 -5.3584 2.00000 130 -5.3584 2.00000 131 -5.2565 2.00000 132 -5.2565 2.00000 133 -5.1859 2.00000 134 -5.1859 2.00000 135 -5.0933 2.00000 136 -5.0933 2.00000 137 -4.7876 2.00000 138 -4.7876 2.00000 139 -4.6705 2.00000 140 -4.6705 2.00000 141 -4.5543 2.00000 142 -4.5543 2.00000 143 -4.4407 2.00000 144 -4.4406 2.00000 145 -4.2337 2.00000 146 -4.2337 2.00000 147 -4.0962 2.00000 148 -4.0962 2.00000 149 -3.9816 2.00000 150 -3.9816 2.00000 151 -3.9125 2.00000 152 -3.9125 2.00000 153 -3.4837 2.00000 154 -3.4837 2.00000 155 -2.5608 2.00000 156 -2.5608 2.00000 157 -2.3265 2.00000 158 -2.3265 2.00000 159 -2.1309 1.69929 160 -2.1309 1.69917 161 -2.0540 0.25383 162 -2.0540 0.25383 163 -0.1775 0.00000 164 -0.1775 0.00000 165 0.5476 0.00000 166 0.5476 0.00000 167 0.9021 0.00000 168 0.9021 0.00000 169 1.1801 0.00000 170 1.1801 0.00000 171 1.5567 0.00000 172 1.5567 0.00000 173 2.3613 0.00000 174 2.3613 0.00000 175 2.5145 0.00000 176 2.5145 0.00000 177 2.9078 0.00000 178 2.9078 0.00000 179 3.1780 0.00000 180 3.1780 0.00000 181 3.3170 0.00000 182 3.3170 0.00000 183 3.3620 0.00000 184 3.3620 0.00000 185 3.6126 0.00000 186 3.6126 0.00000 187 3.7421 0.00000 188 3.7421 0.00000 189 3.8565 0.00000 190 3.8565 0.00000 191 4.0153 0.00000 192 4.0153 0.00000 193 4.1344 0.00000 194 4.1344 0.00000 195 4.2331 0.00000 196 4.2331 0.00000 197 4.4514 0.00000 198 4.4514 0.00000 199 4.5109 0.00000 200 4.5109 0.00000 201 4.6646 0.00000 202 4.6646 0.00000 203 4.8455 0.00000 204 4.8455 0.00000 205 4.9310 0.00000 206 4.9310 0.00000 207 5.1073 0.00000 208 5.1073 0.00000 209 5.1966 0.00000 210 5.1966 0.00000 211 5.3436 0.00000 212 5.3437 0.00000 213 5.4049 0.00000 214 5.4049 0.00000 215 5.4501 0.00000 216 5.4501 0.00000 217 5.5596 0.00000 218 5.5596 0.00000 219 5.7462 0.00000 220 5.7463 0.00000 221 5.8222 0.00000 222 5.8222 0.00000 223 5.9069 0.00000 224 5.9069 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7943 2.00000 2 -27.7897 2.00000 3 -26.2830 2.00000 4 -26.2662 2.00000 5 -26.1166 2.00000 6 -26.0934 2.00000 7 -25.5403 2.00000 8 -25.5391 2.00000 9 -24.7713 2.00000 10 -24.7577 2.00000 11 -24.7104 2.00000 12 -24.7102 2.00000 13 -24.6536 2.00000 14 -24.6030 2.00000 15 -24.2304 2.00000 16 -24.1980 2.00000 17 -23.6604 2.00000 18 -23.6328 2.00000 19 -23.5673 2.00000 20 -23.5205 2.00000 21 -23.4191 2.00000 22 -23.3950 2.00000 23 -22.9862 2.00000 24 -22.9762 2.00000 25 -22.8139 2.00000 26 -22.8109 2.00000 27 -22.1592 2.00000 28 -22.1540 2.00000 29 -21.9893 2.00000 30 -21.9780 2.00000 31 -21.5907 2.00000 32 -21.5558 2.00000 33 -21.2883 2.00000 34 -21.2334 2.00000 35 -20.5880 2.00000 36 -20.5573 2.00000 37 -20.5334 2.00000 38 -20.5263 2.00000 39 -20.3174 2.00000 40 -20.2613 2.00000 41 -14.2698 2.00000 42 -14.2178 2.00000 43 -14.1568 2.00000 44 -14.0477 2.00000 45 -13.9852 2.00000 46 -13.9623 2.00000 47 -13.3098 2.00000 48 -13.2898 2.00000 49 -12.9086 2.00000 50 -12.8808 2.00000 51 -12.6230 2.00000 52 -12.6117 2.00000 53 -12.2265 2.00000 54 -11.8945 2.00000 55 -11.4324 2.00000 56 -11.3964 2.00000 57 -11.2954 2.00000 58 -11.2426 2.00000 59 -11.2147 2.00000 60 -11.0859 2.00000 61 -10.8697 2.00000 62 -10.7829 2.00000 63 -10.7778 2.00000 64 -10.7135 2.00000 65 -10.6414 2.00000 66 -10.5203 2.00000 67 -10.5023 2.00000 68 -10.3751 2.00000 69 -10.3414 2.00000 70 -10.2118 2.00000 71 -10.1682 2.00000 72 -10.0585 2.00000 73 -9.9302 2.00000 74 -9.9215 2.00000 75 -9.7806 2.00000 76 -9.7077 2.00000 77 -9.6533 2.00000 78 -9.6221 2.00000 79 -9.5596 2.00000 80 -9.4581 2.00000 81 -9.3771 2.00000 82 -9.3344 2.00000 83 -9.1825 2.00000 84 -9.1170 2.00000 85 -9.1144 2.00000 86 -9.0835 2.00000 87 -8.7346 2.00000 88 -8.6613 2.00000 89 -8.4017 2.00000 90 -8.3400 2.00000 91 -8.1048 2.00000 92 -8.0661 2.00000 93 -8.0517 2.00000 94 -8.0151 2.00000 95 -7.9443 2.00000 96 -7.9341 2.00000 97 -7.8779 2.00000 98 -7.8519 2.00000 99 -7.7965 2.00000 100 -7.7830 2.00000 101 -7.5977 2.00000 102 -7.5722 2.00000 103 -7.5627 2.00000 104 -7.5556 2.00000 105 -7.4157 2.00000 106 -7.4008 2.00000 107 -7.3154 2.00000 108 -7.2376 2.00000 109 -7.2078 2.00000 110 -7.1900 2.00000 111 -7.1345 2.00000 112 -7.1027 2.00000 113 -7.0406 2.00000 114 -7.0229 2.00000 115 -6.9664 2.00000 116 -6.9348 2.00000 117 -6.7999 2.00000 118 -6.7424 2.00000 119 -6.7037 2.00000 120 -6.6626 2.00000 121 -6.5254 2.00000 122 -6.5222 2.00000 123 -6.3612 2.00000 124 -6.3516 2.00000 125 -6.1568 2.00000 126 -6.1488 2.00000 127 -5.6332 2.00000 128 -5.6221 2.00000 129 -5.4320 2.00000 130 -5.4070 2.00000 131 -5.2791 2.00000 132 -5.2498 2.00000 133 -5.2383 2.00000 134 -5.1818 2.00000 135 -5.0348 2.00000 136 -5.0046 2.00000 137 -4.8929 2.00000 138 -4.8607 2.00000 139 -4.7729 2.00000 140 -4.6213 2.00000 141 -4.5416 2.00000 142 -4.5106 2.00000 143 -4.4243 2.00000 144 -4.3857 2.00000 145 -4.2209 2.00000 146 -4.2196 2.00000 147 -4.1026 2.00000 148 -4.0864 2.00000 149 -3.9973 2.00000 150 -3.9679 2.00000 151 -3.9125 2.00000 152 -3.9047 2.00000 153 -3.4992 2.00000 154 -3.4617 2.00000 155 -2.5966 2.00000 156 -2.5374 2.00000 157 -2.3237 2.00000 158 -2.3093 2.00000 159 -2.1380 1.78284 160 -2.1309 1.69943 161 -1.7211 0.00000 162 -1.6977 0.00000 163 -0.7567 0.00000 164 -0.6723 0.00000 165 0.3152 0.00000 166 0.3827 0.00000 167 1.1219 0.00000 168 1.1225 0.00000 169 1.6229 0.00000 170 1.6995 0.00000 171 1.8296 0.00000 172 1.8382 0.00000 173 2.1128 0.00000 174 2.2042 0.00000 175 2.4779 0.00000 176 2.5915 0.00000 177 2.6895 0.00000 178 2.7632 0.00000 179 2.9095 0.00000 180 3.0009 0.00000 181 3.3251 0.00000 182 3.3659 0.00000 183 3.4352 0.00000 184 3.5100 0.00000 185 3.6279 0.00000 186 3.7576 0.00000 187 3.8058 0.00000 188 3.8185 0.00000 189 3.8395 0.00000 190 3.8978 0.00000 191 3.9721 0.00000 192 4.0160 0.00000 193 4.1075 0.00000 194 4.1392 0.00000 195 4.3060 0.00000 196 4.3826 0.00000 197 4.3884 0.00000 198 4.4757 0.00000 199 4.5727 0.00000 200 4.5780 0.00000 201 4.6297 0.00000 202 4.7234 0.00000 203 4.7907 0.00000 204 4.7955 0.00000 205 4.8641 0.00000 206 4.9526 0.00000 207 5.0633 0.00000 208 5.0801 0.00000 209 5.1691 0.00000 210 5.2596 0.00000 211 5.3070 0.00000 212 5.3485 0.00000 213 5.3941 0.00000 214 5.4102 0.00000 215 5.5080 0.00000 216 5.5801 0.00000 217 5.5805 0.00000 218 5.6502 0.00000 219 5.6890 0.00000 220 5.7372 0.00000 221 5.8079 0.00000 222 5.8256 0.00000 223 5.9266 0.00000 224 5.9748 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.675 0.000 0.001 -0.001 0.001 0.004 -0.002 9.675 30.923 0.001 0.007 -0.004 0.003 0.014 -0.008 0.000 0.001 6.927 0.001 -0.001 10.356 0.002 -0.001 0.001 0.007 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.004 -0.001 0.001 6.927 -0.001 0.001 10.355 0.001 0.003 10.356 0.002 -0.001 14.566 0.003 -0.002 0.004 0.014 0.002 10.357 0.001 0.003 14.568 0.002 -0.002 -0.008 -0.001 0.001 10.355 -0.002 0.002 14.565 -0.000 -0.001 -0.002 0.000 0.002 -0.002 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.004 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.003 0.007 -0.000 -0.001 -0.001 0.001 -0.002 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.895 -0.043 -0.007 -0.023 0.007 0.001 0.002 -0.002 0.005 -0.000 -0.011 -0.008 0.007 -0.043 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.007 0.000 0.103 -0.002 0.002 -0.011 0.000 -0.000 -0.002 0.003 0.002 -0.002 -0.003 -0.023 0.000 -0.002 0.098 -0.005 0.000 -0.011 0.001 -0.002 0.000 0.005 0.008 -0.010 0.007 -0.001 0.002 -0.005 0.111 -0.000 0.001 -0.012 -0.005 -0.002 0.004 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.005 -0.000 -0.002 -0.002 -0.005 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.013 -0.000 -0.000 0.003 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.013 -0.011 0.000 0.002 0.005 0.004 -0.000 -0.001 -0.000 0.003 0.003 0.018 -0.011 0.010 -0.008 0.000 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.007 -0.000 -0.003 -0.010 0.003 0.000 0.001 -0.000 0.013 0.013 0.010 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289562 Edisp (eV): -5.05201 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78545.85713 78182.22519-84838.08200 -101.39991 786.67636 297.03274 Hartree 83225.05263 83363.76741-77385.60891 -94.94882 431.48814 191.47014 E(xc) -1468.08710 -1471.55031 -1472.44095 -0.16407 2.04225 0.56253 Local ************************157889.23357 204.45820 -1140.88392 -466.42592 n-local -843.50089 -842.16181 -851.28522 1.08826 3.82803 0.07400 augment 202.53324 215.33063 218.25898 -0.63388 -5.08912 -1.32200 Kinetic 5999.28280 6179.81931 6231.01268 -9.20870 -76.49059 -17.85822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.32186 -6.93585 -5.97945 -0.01778 0.20687 0.03666 ------------------------------------------------------------------------------------- Total 4.29020 0.87035 -2.15265 -0.82670 1.77800 3.56993 in kB 3.70331 0.75128 -1.85818 -0.71361 1.53478 3.08157 external pressure = 0.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.307E+01 -.389E+01 0.148E+03 -.270E+01 0.368E+01 -.149E+03 -.280E+00 0.248E+00 0.753E+00 -.165E-04 -.167E-03 -.364E-02 0.307E+01 -.389E+01 0.148E+03 -.270E+01 0.368E+01 -.149E+03 -.280E+00 0.248E+00 0.753E+00 -.398E-04 -.772E-04 -.361E-02 0.154E+01 -.526E+01 -.272E+03 -.164E+01 0.530E+01 0.271E+03 0.132E+00 -.288E-01 0.181E+01 -.400E-04 0.139E-04 -.294E-02 0.154E+01 -.526E+01 -.272E+03 -.164E+01 0.530E+01 0.271E+03 0.132E+00 -.288E-01 0.181E+01 -.401E-04 0.149E-04 -.294E-02 0.793E+01 -.166E+02 -.266E+03 -.940E+01 0.174E+02 0.261E+03 0.139E+01 -.499E+00 0.473E+01 0.550E-04 0.842E-04 -.113E-01 0.791E+01 0.874E+01 0.100E+04 -.890E+01 -.969E+01 -.101E+04 0.989E+00 0.762E+00 0.577E+01 0.488E-03 0.106E-03 -.642E-02 0.793E+01 -.166E+02 -.266E+03 -.940E+01 0.174E+02 0.261E+03 0.139E+01 -.499E+00 0.473E+01 0.593E-04 0.954E-04 -.113E-01 0.791E+01 0.874E+01 0.100E+04 -.890E+01 -.969E+01 -.101E+04 0.989E+00 0.762E+00 0.577E+01 0.609E-03 0.317E-03 -.698E-02 -.156E+03 0.118E+03 -.334E+03 0.187E+03 -.141E+03 0.337E+03 -.306E+02 0.226E+02 -.326E+01 0.202E-04 0.549E-04 -.110E-01 0.205E+03 -.181E+03 0.111E+04 -.236E+03 0.215E+03 -.112E+04 0.307E+02 -.330E+02 0.138E+02 0.223E-02 -.274E-02 -.177E-02 -.156E+03 0.118E+03 -.334E+03 0.187E+03 -.141E+03 0.337E+03 -.306E+02 0.226E+02 -.326E+01 0.185E-04 0.570E-04 -.111E-01 0.205E+03 -.181E+03 0.111E+04 -.236E+03 0.215E+03 -.112E+04 0.307E+02 -.330E+02 0.138E+02 0.183E-02 -.217E-02 -.174E-02 0.165E+02 -.127E+03 -.694E+03 -.196E+02 0.148E+03 0.723E+03 0.308E+01 -.215E+02 -.285E+02 0.788E-04 0.202E-03 -.111E-01 0.148E+01 0.216E+03 0.128E+04 -.119E+01 -.253E+03 -.131E+04 -.285E+00 0.373E+02 0.379E+02 0.162E-03 0.216E-02 0.362E-02 0.165E+02 -.127E+03 -.694E+03 -.196E+02 0.148E+03 0.723E+03 0.308E+01 -.215E+02 -.285E+02 0.812E-04 0.212E-03 -.111E-01 0.148E+01 0.216E+03 0.128E+04 -.119E+01 -.253E+03 -.131E+04 -.285E+00 0.373E+02 0.379E+02 0.170E-03 0.282E-02 0.388E-02 -.385E+02 -.129E+03 0.216E+03 0.462E+02 0.152E+03 -.259E+03 -.771E+01 -.227E+02 0.431E+02 0.326E-04 0.983E-04 -.114E-01 0.669E+02 0.116E+03 0.552E+03 -.737E+02 -.131E+03 -.522E+03 0.673E+01 0.152E+02 -.294E+02 0.852E-03 0.125E-02 -.110E-01 -.385E+02 -.129E+03 0.216E+03 0.462E+02 0.152E+03 -.259E+03 -.771E+01 -.227E+02 0.431E+02 0.461E-04 0.144E-03 -.114E-01 0.669E+02 0.116E+03 0.552E+03 -.737E+02 -.131E+03 -.522E+03 0.673E+01 0.152E+02 -.294E+02 0.105E-02 0.168E-02 -.116E-01 0.198E+03 0.126E+03 -.255E+03 -.235E+03 -.151E+03 0.253E+03 0.367E+02 0.257E+02 0.164E+01 -.234E-04 0.555E-04 -.112E-01 -.270E+03 -.928E+02 0.101E+04 0.309E+03 0.110E+03 -.101E+04 -.393E+02 -.171E+02 0.303E+01 -.241E-02 -.121E-02 -.445E-02 0.198E+03 0.126E+03 -.255E+03 -.235E+03 -.151E+03 0.253E+03 0.367E+02 0.257E+02 0.164E+01 -.211E-04 0.556E-04 -.111E-01 -.270E+03 -.928E+02 0.101E+04 0.309E+03 0.110E+03 -.101E+04 -.393E+02 -.171E+02 0.303E+01 -.289E-02 -.149E-02 -.465E-02 -.101E+02 -.211E+02 0.214E+03 -.106E+02 0.204E+02 -.245E+03 0.207E+02 0.861E+00 0.319E+02 0.623E-04 -.219E-03 -.111E-01 0.318E+02 0.462E+02 0.597E+03 -.272E+02 -.586E+02 -.567E+03 -.449E+01 0.122E+02 -.302E+02 0.582E-03 -.296E-03 -.102E-01 -.101E+02 -.211E+02 0.214E+03 -.106E+02 0.204E+02 -.245E+03 0.207E+02 0.861E+00 0.319E+02 0.846E-04 -.117E-03 -.111E-01 0.318E+02 0.462E+02 0.597E+03 -.272E+02 -.586E+02 -.567E+03 -.449E+01 0.122E+02 -.302E+02 0.343E-03 0.183E-03 -.101E-01 -.354E+02 0.357E+02 0.260E+02 0.737E+02 -.508E+02 -.259E+02 -.385E+02 0.151E+02 -.237E+00 -.113E-04 0.541E-04 -.112E-01 0.452E+02 -.545E+02 0.760E+03 -.707E+02 0.635E+02 -.747E+03 0.254E+02 -.889E+01 -.131E+02 0.405E-03 -.920E-03 -.859E-02 -.354E+02 0.357E+02 0.260E+02 0.737E+02 -.508E+02 -.259E+02 -.385E+02 0.151E+02 -.237E+00 0.841E-05 -.152E-04 -.112E-01 0.452E+02 -.545E+02 0.760E+03 -.707E+02 0.635E+02 -.747E+03 0.254E+02 -.889E+01 -.131E+02 0.229E-03 -.161E-02 -.862E-02 0.506E+02 -.750E+01 0.214E+03 -.776E+02 0.246E+02 -.193E+03 0.270E+02 -.172E+02 -.213E+02 0.265E-04 -.132E-03 -.117E-01 -.437E+02 0.714E+00 0.486E+03 0.300E+02 -.195E+02 -.460E+03 0.138E+02 0.188E+02 -.260E+02 -.814E-03 0.150E-03 -.108E-01 0.506E+02 -.750E+01 0.214E+03 -.776E+02 0.246E+02 -.193E+03 0.270E+02 -.172E+02 -.213E+02 -.350E-05 -.887E-04 -.115E-01 -.437E+02 0.714E+00 0.486E+03 0.300E+02 -.195E+02 -.460E+03 0.138E+02 0.188E+02 -.260E+02 -.985E-03 0.258E-03 -.111E-01 0.204E+02 0.182E+02 -.764E+03 -.313E+02 -.198E+02 0.790E+03 0.110E+02 0.161E+01 -.268E+02 -.401E-05 0.789E-04 -.998E-02 -.459E+02 0.426E+01 -.987E+03 0.322E+02 0.997E+01 0.954E+03 0.137E+02 -.142E+02 0.330E+02 -.138E-02 0.657E-04 -.784E-02 0.204E+02 0.182E+02 -.764E+03 -.313E+02 -.198E+02 0.790E+03 0.110E+02 0.161E+01 -.268E+02 -.324E-05 0.819E-04 -.998E-02 -.459E+02 0.426E+01 -.987E+03 0.322E+02 0.997E+01 0.954E+03 0.137E+02 -.142E+02 0.330E+02 -.138E-02 0.663E-04 -.783E-02 -.190E+01 -.809E+01 -.824E+03 0.127E+02 -.747E+01 0.851E+03 -.106E+02 0.158E+02 -.269E+02 0.143E-03 -.167E-03 -.996E-02 -.938E+01 0.912E+01 -.104E+04 0.455E+02 -.192E+01 0.105E+04 -.361E+02 -.713E+01 -.720E+01 0.869E-03 -.329E-03 -.715E-02 -.190E+01 -.809E+01 -.824E+03 0.127E+02 -.747E+01 0.851E+03 -.106E+02 0.158E+02 -.269E+02 0.144E-03 -.170E-03 -.996E-02 -.938E+01 0.912E+01 -.104E+04 0.455E+02 -.192E+01 0.105E+04 -.361E+02 -.713E+01 -.720E+01 0.870E-03 -.329E-03 -.715E-02 0.888E+01 -.517E+02 -.106E+04 -.110E+02 0.667E+02 0.102E+04 0.208E+01 -.150E+02 0.406E+02 0.304E-03 -.136E-03 -.417E-02 -.156E+02 0.341E+01 -.502E+03 0.190E+02 -.313E+01 0.532E+03 -.333E+01 -.224E+00 -.293E+02 -.137E-03 -.121E-03 -.108E-01 0.888E+01 -.517E+02 -.106E+04 -.110E+02 0.667E+02 0.102E+04 0.208E+01 -.150E+02 0.406E+02 0.304E-03 -.137E-03 -.416E-02 -.156E+02 0.341E+01 -.502E+03 0.190E+02 -.313E+01 0.532E+03 -.333E+01 -.224E+00 -.293E+02 -.135E-03 -.124E-03 -.108E-01 0.981E+00 -.354E+02 -.463E+02 -.242E+01 0.401E+02 0.528E+02 0.148E+01 -.470E+01 -.660E+01 0.116E-04 -.698E-05 -.187E-02 0.289E+00 0.216E+02 0.186E+03 0.183E+01 -.248E+02 -.191E+03 -.216E+01 0.319E+01 0.593E+01 0.420E-03 -.282E-03 -.156E-02 0.981E+00 -.354E+02 -.463E+02 -.242E+01 0.401E+02 0.528E+02 0.148E+01 -.470E+01 -.660E+01 0.131E-04 -.677E-10 -.188E-02 0.289E+00 0.216E+02 0.186E+03 0.183E+01 -.248E+02 -.191E+03 -.216E+01 0.319E+01 0.593E+01 0.325E-03 -.164E-03 -.150E-02 -.618E+02 0.215E+02 0.250E+02 0.689E+02 -.255E+02 -.242E+02 -.718E+01 0.392E+01 -.757E+00 0.243E-04 -.160E-04 -.188E-02 0.351E+02 -.229E+02 0.126E+03 -.401E+02 0.282E+02 -.127E+03 0.473E+01 -.525E+01 0.174E+01 0.787E-05 0.102E-03 -.164E-02 -.618E+02 0.215E+02 0.250E+02 0.689E+02 -.255E+02 -.242E+02 -.718E+01 0.392E+01 -.757E+00 0.302E-04 0.818E-06 -.188E-02 0.351E+02 -.229E+02 0.126E+03 -.401E+02 0.282E+02 -.127E+03 0.473E+01 -.525E+01 0.174E+01 -.123E-04 0.199E-03 -.169E-02 0.488E+02 0.333E+02 0.270E+02 -.556E+02 -.376E+02 -.281E+02 0.675E+01 0.425E+01 0.118E+01 -.547E-05 0.148E-04 -.189E-02 -.348E+02 -.266E+02 0.120E+03 0.409E+02 0.304E+02 -.120E+03 -.610E+01 -.388E+01 -.262E+00 0.144E-03 0.609E-04 -.154E-02 0.488E+02 0.333E+02 0.270E+02 -.556E+02 -.376E+02 -.281E+02 0.675E+01 0.425E+01 0.118E+01 -.277E-05 0.291E-05 -.189E-02 -.348E+02 -.266E+02 0.120E+03 0.409E+02 0.304E+02 -.120E+03 -.610E+01 -.388E+01 -.262E+00 0.916E-04 -.359E-04 -.149E-02 0.268E+02 -.527E+02 -.168E+02 -.291E+02 0.602E+02 0.192E+02 0.230E+01 -.746E+01 -.230E+01 -.161E-04 -.163E-04 -.190E-02 -.135E+02 0.271E+02 0.194E+03 0.145E+02 -.331E+02 -.200E+03 -.975E+00 0.587E+01 0.515E+01 -.366E-04 -.548E-03 -.108E-02 0.268E+02 -.527E+02 -.168E+02 -.291E+02 0.602E+02 0.192E+02 0.230E+01 -.746E+01 -.230E+01 -.137E-04 -.233E-04 -.189E-02 -.135E+02 0.271E+02 0.194E+03 0.145E+02 -.331E+02 -.200E+03 -.975E+00 0.587E+01 0.515E+01 -.888E-04 -.727E-03 -.110E-02 -.663E+02 0.736E+01 0.346E+02 0.745E+02 -.840E+01 -.340E+02 -.811E+01 0.992E+00 -.629E+00 -.624E-04 -.185E-04 -.198E-02 0.601E+01 -.796E+01 0.155E+03 -.950E+01 0.897E+01 -.160E+03 0.353E+01 -.981E+00 0.556E+01 -.384E-03 0.116E-03 -.192E-02 -.663E+02 0.736E+01 0.346E+02 0.745E+02 -.840E+01 -.340E+02 -.811E+01 0.992E+00 -.629E+00 -.617E-04 -.136E-04 -.194E-02 0.601E+01 -.796E+01 0.155E+03 -.950E+01 0.897E+01 -.160E+03 0.353E+01 -.981E+00 0.556E+01 -.461E-03 0.142E-03 -.204E-02 0.246E+02 0.340E+02 0.960E+02 -.262E+02 -.384E+02 -.101E+03 0.178E+01 0.436E+01 0.483E+01 0.807E-04 0.377E-04 -.202E-02 -.626E+02 -.455E+02 0.100E+03 0.692E+02 0.504E+02 -.101E+03 -.656E+01 -.485E+01 0.764E+00 -.836E-04 0.732E-05 -.171E-02 0.246E+02 0.340E+02 0.960E+02 -.262E+02 -.384E+02 -.101E+03 0.178E+01 0.436E+01 0.483E+01 0.674E-04 0.291E-04 -.194E-02 -.626E+02 -.455E+02 0.100E+03 0.692E+02 0.504E+02 -.101E+03 -.656E+01 -.485E+01 0.764E+00 -.969E-04 0.430E-05 -.175E-02 0.181E+02 -.189E+02 -.626E+02 -.196E+02 0.228E+02 0.582E+02 0.162E+01 -.404E+01 0.442E+01 0.638E-05 0.194E-05 -.178E-02 0.313E+02 0.566E+02 -.228E+03 -.353E+02 -.620E+02 0.233E+03 0.418E+01 0.531E+01 -.477E+01 -.255E-03 -.181E-03 -.511E-03 0.181E+02 -.189E+02 -.626E+02 -.196E+02 0.228E+02 0.582E+02 0.162E+01 -.404E+01 0.442E+01 0.640E-05 0.263E-05 -.178E-02 0.313E+02 0.566E+02 -.228E+03 -.353E+02 -.620E+02 0.233E+03 0.418E+01 0.531E+01 -.477E+01 -.255E-03 -.182E-03 -.511E-03 -.364E+02 0.200E+02 -.905E+02 0.414E+02 -.231E+02 0.881E+02 -.506E+01 0.315E+01 0.244E+01 0.815E-07 0.378E-04 -.175E-02 -.811E+02 -.135E+02 -.201E+03 0.889E+02 0.146E+02 0.203E+03 -.779E+01 -.118E+01 -.255E+01 0.208E-03 0.761E-04 -.798E-03 -.364E+02 0.200E+02 -.905E+02 0.414E+02 -.231E+02 0.881E+02 -.506E+01 0.315E+01 0.244E+01 0.480E-06 0.387E-04 -.175E-02 -.811E+02 -.135E+02 -.201E+03 0.889E+02 0.146E+02 0.203E+03 -.779E+01 -.118E+01 -.255E+01 0.208E-03 0.761E-04 -.798E-03 0.319E+02 0.106E+02 -.935E+02 -.370E+02 -.134E+02 0.901E+02 0.490E+01 0.267E+01 0.335E+01 0.805E-05 0.186E-04 -.174E-02 0.743E+02 -.294E+02 -.206E+03 -.815E+02 0.323E+02 0.209E+03 0.710E+01 -.291E+01 -.294E+01 -.537E-04 0.363E-04 -.805E-03 0.319E+02 0.106E+02 -.935E+02 -.370E+02 -.134E+02 0.901E+02 0.490E+01 0.267E+01 0.335E+01 0.833E-05 0.178E-04 -.174E-02 0.743E+02 -.294E+02 -.206E+03 -.815E+02 0.323E+02 0.209E+03 0.710E+01 -.291E+01 -.294E+01 -.536E-04 0.363E-04 -.806E-03 -.653E+01 -.647E+02 -.956E+02 0.724E+01 0.722E+02 0.926E+02 -.733E+00 -.762E+01 0.289E+01 -.229E-05 -.172E-04 -.172E-02 0.777E+01 0.459E+02 -.127E+03 -.942E+01 -.514E+02 0.123E+03 0.159E+01 0.556E+01 0.400E+01 0.338E-04 -.885E-04 -.143E-02 -.653E+01 -.647E+02 -.956E+02 0.724E+01 0.722E+02 0.926E+02 -.733E+00 -.762E+01 0.289E+01 -.213E-05 -.176E-04 -.172E-02 0.777E+01 0.459E+02 -.127E+03 -.942E+01 -.514E+02 0.123E+03 0.159E+01 0.556E+01 0.400E+01 0.339E-04 -.884E-04 -.143E-02 0.669E+02 0.131E+02 -.231E+03 -.733E+02 -.147E+02 0.236E+03 0.637E+01 0.163E+01 -.486E+01 -.252E-03 -.113E-03 0.241E-03 0.361E+02 0.622E+01 -.263E+02 -.427E+02 -.716E+01 0.224E+02 0.662E+01 0.978E+00 0.378E+01 0.800E-06 -.364E-05 -.183E-02 0.669E+02 0.131E+02 -.231E+03 -.733E+02 -.147E+02 0.236E+03 0.637E+01 0.163E+01 -.486E+01 -.252E-03 -.113E-03 0.241E-03 0.361E+02 0.622E+01 -.263E+02 -.427E+02 -.716E+01 0.224E+02 0.662E+01 0.978E+00 0.378E+01 0.125E-05 -.417E-05 -.184E-02 -.693E+02 0.338E+01 -.228E+03 0.762E+02 -.418E+01 0.233E+03 -.683E+01 0.803E+00 -.447E+01 0.297E-03 0.562E-05 0.192E-03 -.334E+02 0.477E+01 -.145E+02 0.394E+02 -.536E+01 0.967E+01 -.597E+01 0.636E+00 0.478E+01 -.808E-05 -.986E-05 -.186E-02 -.693E+02 0.338E+01 -.228E+03 0.762E+02 -.418E+01 0.233E+03 -.683E+01 0.803E+00 -.447E+01 0.297E-03 0.568E-05 0.192E-03 -.334E+02 0.477E+01 -.145E+02 0.394E+02 -.536E+01 0.967E+01 -.597E+01 0.636E+00 0.478E+01 -.818E-05 -.922E-05 -.186E-02 ----------------------------------------------------------------------------------------------- -.356E+02 -.186E+02 0.719E+01 -.476E-12 0.451E-12 0.701E-11 0.356E+02 0.186E+02 -.672E+01 0.168E-02 -.402E-02 -.463E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09440 -0.08121 15.18543 0.106834 0.037519 -0.050949 3.51084 4.86909 15.18543 0.106834 0.037519 -0.050949 6.78077 9.02762 21.06581 0.024949 -0.002510 0.001296 3.17553 4.07732 21.06581 0.024949 -0.002510 0.001296 3.21699 8.13175 18.46534 -0.097521 0.291448 0.060458 3.99992 1.82330 12.45338 -0.005742 -0.178408 0.072515 6.82223 3.18146 18.46534 -0.097521 0.291448 0.060458 0.39469 6.77360 12.45338 -0.005742 -0.178408 0.072515 0.77877 2.26783 18.73519 0.190291 -0.211196 0.060578 6.61106 7.83172 12.22142 -0.244768 0.215274 0.025190 4.38400 7.21813 18.73519 0.190291 -0.211196 0.060578 3.00583 2.88142 12.22142 -0.244768 0.215274 0.025190 3.11942 9.08466 19.65126 -0.037560 -0.028465 0.185460 4.00573 0.79194 11.43752 0.002648 -0.086737 -0.140856 6.72466 4.13436 19.65126 -0.037560 -0.028465 0.185460 0.40050 5.74224 11.43752 0.002648 -0.086737 -0.140856 3.46337 8.85856 17.23127 -0.015935 0.074595 -0.113861 3.68433 1.16487 13.83233 -0.108483 -0.020250 0.116683 7.06861 3.90827 17.23127 -0.015935 0.074595 -0.113861 0.07909 6.11517 13.83233 -0.108483 -0.020250 0.116683 1.98411 7.32559 18.45702 -0.191711 -0.208089 -0.018889 5.35800 2.44283 12.62850 0.057154 0.065612 0.047348 5.58935 2.37529 18.45702 -0.191711 -0.208089 -0.018889 1.75276 7.39313 12.62850 0.057154 0.065612 0.047348 1.47343 0.70192 16.37354 0.002968 0.150510 0.070548 5.42052 9.07086 14.25256 0.204692 -0.118342 -0.110245 5.07867 5.65221 16.37354 0.002968 0.150510 0.070548 1.81529 4.12056 14.25256 0.204692 -0.118342 -0.110245 2.43292 4.93903 17.05194 -0.146287 -0.005116 -0.105882 4.94898 4.86570 13.76856 -0.140411 0.025374 0.106894 6.03815 -0.01127 17.05194 -0.146287 -0.005116 -0.105882 1.34374 9.81599 13.76856 -0.140411 0.025374 0.106894 0.28196 7.83742 15.79969 0.075077 -0.045944 0.050283 6.58472 1.93123 14.85070 0.114929 0.002750 0.239004 3.88719 2.88713 15.79969 0.075077 -0.045944 0.050283 2.97949 6.88153 14.85070 0.114929 0.002750 0.239004 1.02426 0.45643 20.50289 0.136250 0.044784 -0.170037 1.05101 7.89082 22.08711 -0.017976 0.078721 0.058988 4.62949 5.40673 20.50289 0.136250 0.044784 -0.170037 4.65624 2.94052 22.08711 -0.017976 0.078721 0.058988 1.50824 5.19677 20.79903 0.245514 0.254041 -0.013544 1.97666 2.51409 21.99368 -0.033198 0.080868 0.027615 5.11348 0.24648 20.79903 0.245514 0.254041 -0.013544 5.58189 7.46438 21.99368 -0.033198 0.080868 0.027615 3.15647 5.23410 23.02341 -0.012031 0.012880 0.111512 3.23654 2.83712 19.50420 -0.010064 0.054869 0.085684 6.76171 0.28380 23.02341 -0.012031 0.012880 0.111512 6.84178 7.78742 19.50420 -0.010064 0.054869 0.085684 1.31829 1.24603 17.16908 0.008994 -0.026500 -0.043680 5.73043 8.62525 13.39853 -0.021568 0.001837 0.124026 4.92353 6.19632 17.16908 0.008994 -0.026500 -0.043680 2.12519 3.67496 13.39853 -0.021568 0.001837 0.124026 2.33094 0.24347 16.48882 -0.099814 -0.040091 0.028136 4.77851 9.79659 13.99833 -0.192575 0.025403 -0.014496 5.93617 5.19377 16.48882 -0.099814 -0.040091 0.028136 1.17328 4.84629 13.99833 -0.192575 0.025403 -0.014496 1.59754 4.43842 16.91509 -0.017625 0.008500 0.005119 5.80174 5.39114 13.79988 -0.034620 -0.049630 -0.087023 5.20277 9.38871 16.91509 -0.017625 0.008500 0.005119 2.19651 0.44085 13.79988 -0.034620 -0.049630 -0.087023 2.13571 5.83267 17.32374 0.030342 0.025206 0.062561 5.08488 4.12745 13.12718 0.026289 -0.073349 -0.044975 5.74094 0.88237 17.32374 0.030342 0.025206 0.062561 1.47965 9.07775 13.12718 0.026289 -0.073349 -0.044975 1.25093 7.71322 15.86636 0.078442 -0.023150 -0.102167 6.05616 2.09024 13.99622 0.020390 0.007278 -0.293458 4.85616 2.76292 15.86636 0.078442 -0.023150 -0.102167 2.45093 7.04053 13.99622 0.020390 0.007278 -0.293458 0.04048 7.18005 15.06056 0.145246 -0.001057 -0.021527 0.15665 2.51311 14.74820 0.025233 -0.001017 0.047957 3.64572 2.22976 15.06056 0.145246 -0.001057 -0.021527 3.76189 7.46341 14.74820 0.025233 -0.001017 0.047957 0.76992 1.13021 19.76486 0.065941 -0.089724 0.048263 0.58438 7.26361 22.67384 0.188481 -0.070879 -0.038203 4.37515 6.08050 19.76486 0.065941 -0.089724 0.048263 4.18961 2.31332 22.67384 0.188481 -0.070879 -0.038203 1.82711 9.85695 20.10519 -0.090221 0.016982 0.049787 1.96146 8.01864 22.41104 -0.047686 -0.071025 -0.032244 5.43235 4.90666 20.10519 -0.090221 0.016982 0.049787 5.56670 3.06835 22.41104 -0.047686 -0.071025 -0.032244 0.74456 4.78622 20.26608 -0.153048 -0.115040 -0.114395 1.12663 2.84930 22.33348 -0.021256 -0.030016 0.040873 4.34980 -0.16408 20.26608 -0.153048 -0.115040 -0.114395 4.73186 7.79959 22.33348 -0.021256 -0.030016 0.040873 1.59593 6.10802 20.44635 -0.009403 -0.135864 -0.037955 1.72277 1.72131 21.41862 -0.027591 0.039475 0.044290 5.20116 1.15773 20.44635 -0.009403 -0.135864 -0.037955 5.32801 6.67160 21.41862 -0.027591 0.039475 0.044290 2.41041 5.03092 23.62242 -0.042105 0.031659 -0.048375 2.38707 2.71082 19.00923 -0.047204 0.041139 -0.105177 6.01564 0.08062 23.62242 -0.042105 0.031659 -0.048375 5.99231 7.66112 19.00923 -0.047204 0.041139 -0.105177 0.35054 0.17757 23.57667 0.035176 -0.016059 -0.055503 0.39871 7.70748 18.87895 0.080566 0.061732 -0.007626 3.95578 5.12786 23.57667 0.035176 -0.016059 -0.055503 4.00394 2.75719 18.87895 0.080566 0.061732 -0.007626 ----------------------------------------------------------------------------------- total drift: 0.002077 -0.001130 0.005955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4519047998 eV energy without entropy= -502.4089609972 energy(sigma->0) = -502.43043290 d Force = 0.2896408E-01[ 0.249E-01, 0.330E-01] d Energy = 0.2897084E-01-0.676E-05 d Force =-0.9031796E+00[-0.785E+00,-0.102E+01] d Ewald =-0.9031031E+00-0.765E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028971 1 .order -0.028964 -0.033017 -0.024911 (g-gl).g = 0.214E+00 g.g = 0.207E+00 gl.gl = 0.142E+00 g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho =-0.454E-02 gamma = 1.50708 trial = 0.16535 opt step = 0.66142 (harmonic = 0.67355) maximal distance =0.03686315 next E = -502.490179 (d E = -0.06725) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4605023E-01 (-0.5083032E+01) number of electron 320.0000000 magnetization augmentation part 24.2678503 magnetization free energy = -0.497353853533E+03 energy without entropy= -0.497311801355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9245202E-01 (-0.1020296E+00) number of electron 320.0000000 magnetization augmentation part 24.2665958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 0.8386 free energy = -0.497446305551E+03 energy without entropy= -0.497399694407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1110973E-01 (-0.2121628E-02) number of electron 320.0000000 magnetization augmentation part 24.3231278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 0.7892 0.4590 free energy = -0.497457415286E+03 energy without entropy= -0.497436024270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6454673E-02 (-0.1157920E-02) number of electron 320.0000001 magnetization augmentation part 24.1789476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 1.7569 1.0524 0.1236 free energy = -0.497450960613E+03 energy without entropy= -0.497388161061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6128593E-02 (-0.1775318E-02) number of electron 320.0000000 magnetization augmentation part 24.3170088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 2.1819 0.9369 0.8761 0.1155 free energy = -0.497457089205E+03 energy without entropy= -0.497435949938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3531859E-03 (-0.5819479E-02) number of electron 320.0000000 magnetization augmentation part 24.3105332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 2.3650 0.9798 0.9798 0.1173 0.1560 free energy = -0.497456736019E+03 energy without entropy= -0.497436199903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1202126E-01 (-0.7705613E-03) number of electron 320.0000000 magnetization augmentation part 24.3086995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 2.4276 1.1217 1.1217 0.8487 0.1160 0.1712 free energy = -0.497444714756E+03 energy without entropy= -0.497419859422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5437123E-02 (-0.2446540E-03) number of electron 320.0000000 magnetization augmentation part 24.2655210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 2.3930 1.2480 1.2480 0.9626 0.9626 0.1160 0.1754 free energy = -0.497439277633E+03 energy without entropy= -0.497395759923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4878183E-03 (-0.8614329E-03) number of electron 320.0000000 magnetization augmentation part 24.2756991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 2.5027 1.3183 1.0190 1.0190 1.0961 0.5523 0.1160 0.1770 free energy = -0.497439765451E+03 energy without entropy= -0.497399643997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5458220E-03 (-0.5039644E-03) number of electron 320.0000000 magnetization augmentation part 24.2683837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 2.5139 1.5039 1.0708 1.0708 1.1076 0.7814 0.4122 0.1160 0.1773 free energy = -0.497439219629E+03 energy without entropy= -0.497396111865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2796611E-04 (-0.4020228E-04) number of electron 320.0000000 magnetization augmentation part 24.2691642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 2.5423 1.6312 1.6312 1.2049 1.1038 0.8802 0.8802 0.4413 0.1160 0.1773 free energy = -0.497439191663E+03 energy without entropy= -0.497396369215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2148260E-04 (-0.3634407E-04) number of electron 320.0000000 magnetization augmentation part 24.2740356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.7758 2.1459 1.3062 1.3062 0.9868 0.9868 1.0271 0.7629 0.4244 0.1160 0.1773 free energy = -0.497439213146E+03 energy without entropy= -0.497398199613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1903201E-04 (-0.5622854E-04) number of electron 320.0000000 magnetization augmentation part 24.2703368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 2.7385 2.2186 1.3187 1.3187 1.0660 1.0660 1.0133 0.7436 0.1160 0.1773 0.5410 0.4189 free energy = -0.497439194114E+03 energy without entropy= -0.497396838057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1406849E-04 (-0.1333661E-04) number of electron 320.0000000 magnetization augmentation part 24.2714772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.8370 2.0690 1.4784 1.4784 1.1643 1.1643 0.9927 0.9927 0.8665 0.6062 0.1160 0.1773 0.4165 free energy = -0.497439180045E+03 energy without entropy= -0.497397208130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1590095E-05 (-0.1560096E-06) number of electron 320.0000000 magnetization augmentation part 24.2714772 magnetization free energy = -0.497439181635E+03 energy without entropy= -0.497397194967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3482 2 -41.3482 3 -44.4310 4 -44.4310 5 -99.3392 6 -96.2104 7 -99.3392 8 -96.2108 9 -79.1900 10 -75.9636 11 -79.1900 12 -75.9630 13 -79.2203 14 -75.6998 15 -79.2203 16 -75.7004 17 -78.7133 18 -76.3410 19 -78.7133 20 -76.3410 21 -78.9216 22 -76.1819 23 -78.9216 24 -76.1824 25 -78.1615 26 -77.0337 27 -78.1615 28 -77.0337 29 -78.2319 30 -76.5684 31 -78.2319 32 -76.5685 33 -77.4175 34 -77.3783 35 -77.4175 36 -77.3783 37 -80.0742 38 -81.4782 39 -80.0742 40 -81.4782 41 -80.0920 42 -80.9459 43 -80.0920 44 -80.9459 45 -81.5986 46 -79.4811 47 -81.5986 48 -79.4811 49 -42.1082 50 -39.9450 51 -42.1082 52 -39.9449 53 -41.8429 54 -40.1791 55 -41.8429 56 -40.1791 57 -41.8836 58 -39.6961 59 -41.8836 60 -39.6961 61 -41.9586 62 -39.9690 63 -41.9586 64 -39.9691 65 -41.2171 66 -39.9443 67 -41.2171 68 -39.9444 69 -40.2699 70 -41.0841 71 -40.2699 72 -41.0841 73 -42.7765 74 -45.1432 75 -42.7765 76 -45.1432 77 -42.9342 78 -45.3321 79 -42.9342 80 -45.3321 81 -42.7597 82 -44.9776 83 -42.7597 84 -44.9776 85 -43.8391 86 -43.7293 87 -43.8391 88 -43.7293 89 -45.3747 90 -42.7823 91 -45.3747 92 -42.7823 93 -45.3093 94 -42.6080 95 -45.3093 96 -42.6080 E-fermi : -2.0854 XC(G=0): -4.3774 alpha+bet : -3.1374 Fermi energy: -2.0853847023 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7704 2.00000 2 -27.7562 2.00000 3 -26.3065 2.00000 4 -26.2738 2.00000 5 -26.1016 2.00000 6 -26.0759 2.00000 7 -25.5609 2.00000 8 -25.5544 2.00000 9 -24.7981 2.00000 10 -24.7218 2.00000 11 -24.7144 2.00000 12 -24.7005 2.00000 13 -24.5751 2.00000 14 -24.5701 2.00000 15 -24.1007 2.00000 16 -24.0893 2.00000 17 -23.7033 2.00000 18 -23.6742 2.00000 19 -23.5383 2.00000 20 -23.5133 2.00000 21 -23.4707 2.00000 22 -23.3815 2.00000 23 -22.9885 2.00000 24 -22.9347 2.00000 25 -22.8529 2.00000 26 -22.8398 2.00000 27 -22.1272 2.00000 28 -22.1108 2.00000 29 -21.8950 2.00000 30 -21.8895 2.00000 31 -21.6291 2.00000 32 -21.5461 2.00000 33 -21.2406 2.00000 34 -21.1565 2.00000 35 -20.5545 2.00000 36 -20.5479 2.00000 37 -20.5122 2.00000 38 -20.4899 2.00000 39 -20.3948 2.00000 40 -20.2821 2.00000 41 -14.3065 2.00000 42 -14.2576 2.00000 43 -14.1285 2.00000 44 -13.9540 2.00000 45 -13.9367 2.00000 46 -13.8040 2.00000 47 -13.3099 2.00000 48 -13.3026 2.00000 49 -12.9604 2.00000 50 -12.7514 2.00000 51 -12.6133 2.00000 52 -12.4106 2.00000 53 -12.2472 2.00000 54 -12.0944 2.00000 55 -11.5836 2.00000 56 -11.4177 2.00000 57 -11.2200 2.00000 58 -11.2008 2.00000 59 -11.0867 2.00000 60 -11.0233 2.00000 61 -10.8915 2.00000 62 -10.8754 2.00000 63 -10.8309 2.00000 64 -10.7749 2.00000 65 -10.7141 2.00000 66 -10.5831 2.00000 67 -10.5781 2.00000 68 -10.4251 2.00000 69 -10.3099 2.00000 70 -10.2637 2.00000 71 -10.0607 2.00000 72 -10.0322 2.00000 73 -9.9819 2.00000 74 -9.9017 2.00000 75 -9.8451 2.00000 76 -9.8238 2.00000 77 -9.5878 2.00000 78 -9.5276 2.00000 79 -9.5116 2.00000 80 -9.4603 2.00000 81 -9.4473 2.00000 82 -9.3462 2.00000 83 -9.1134 2.00000 84 -9.0827 2.00000 85 -9.0414 2.00000 86 -8.7328 2.00000 87 -8.7108 2.00000 88 -8.6787 2.00000 89 -8.3540 2.00000 90 -8.3538 2.00000 91 -8.1714 2.00000 92 -8.1202 2.00000 93 -8.1137 2.00000 94 -8.0576 2.00000 95 -8.0288 2.00000 96 -7.9875 2.00000 97 -7.8484 2.00000 98 -7.7955 2.00000 99 -7.7801 2.00000 100 -7.7062 2.00000 101 -7.6030 2.00000 102 -7.5309 2.00000 103 -7.5164 2.00000 104 -7.4490 2.00000 105 -7.4308 2.00000 106 -7.3870 2.00000 107 -7.3504 2.00000 108 -7.2788 2.00000 109 -7.2085 2.00000 110 -7.1358 2.00000 111 -7.0590 2.00000 112 -7.0559 2.00000 113 -7.0393 2.00000 114 -7.0072 2.00000 115 -6.9179 2.00000 116 -6.8842 2.00000 117 -6.8347 2.00000 118 -6.8169 2.00000 119 -6.6819 2.00000 120 -6.6201 2.00000 121 -6.4914 2.00000 122 -6.4664 2.00000 123 -6.4370 2.00000 124 -6.4002 2.00000 125 -6.2324 2.00000 126 -6.0650 2.00000 127 -5.5208 2.00000 128 -5.4771 2.00000 129 -5.3935 2.00000 130 -5.3573 2.00000 131 -5.3234 2.00000 132 -5.2619 2.00000 133 -5.2164 2.00000 134 -5.1918 2.00000 135 -5.0819 2.00000 136 -5.0453 2.00000 137 -4.9291 2.00000 138 -4.7979 2.00000 139 -4.7454 2.00000 140 -4.6152 2.00000 141 -4.5770 2.00000 142 -4.5053 2.00000 143 -4.4566 2.00000 144 -4.3467 2.00000 145 -4.2840 2.00000 146 -4.1871 2.00000 147 -4.1213 2.00000 148 -4.0704 2.00000 149 -3.9889 2.00000 150 -3.9844 2.00000 151 -3.9025 2.00000 152 -3.9023 2.00000 153 -3.4817 2.00000 154 -3.4192 2.00000 155 -2.6126 2.00000 156 -2.5259 2.00000 157 -2.4358 2.00000 158 -2.3715 2.00000 159 -2.3076 2.00000 160 -2.1305 1.79849 161 -2.1102 1.51809 162 -1.2183 0.00000 163 -0.8469 0.00000 164 -0.2601 0.00000 165 0.2845 0.00000 166 0.6041 0.00000 167 0.9333 0.00000 168 1.2287 0.00000 169 1.2655 0.00000 170 1.4878 0.00000 171 1.5422 0.00000 172 1.9941 0.00000 173 2.2203 0.00000 174 2.3765 0.00000 175 2.4188 0.00000 176 2.5363 0.00000 177 2.6618 0.00000 178 2.8163 0.00000 179 2.9975 0.00000 180 3.0078 0.00000 181 3.1384 0.00000 182 3.1773 0.00000 183 3.2874 0.00000 184 3.4617 0.00000 185 3.5873 0.00000 186 3.6610 0.00000 187 3.7063 0.00000 188 3.7546 0.00000 189 3.9171 0.00000 190 3.9429 0.00000 191 4.0044 0.00000 192 4.0629 0.00000 193 4.1015 0.00000 194 4.1241 0.00000 195 4.2848 0.00000 196 4.3110 0.00000 197 4.3395 0.00000 198 4.3724 0.00000 199 4.4602 0.00000 200 4.4638 0.00000 201 4.6245 0.00000 202 4.6944 0.00000 203 4.8071 0.00000 204 4.9430 0.00000 205 4.9634 0.00000 206 5.0254 0.00000 207 5.0290 0.00000 208 5.1601 0.00000 209 5.2472 0.00000 210 5.2575 0.00000 211 5.3453 0.00000 212 5.4087 0.00000 213 5.4903 0.00000 214 5.5082 0.00000 215 5.5796 0.00000 216 5.5885 0.00000 217 5.6853 0.00000 218 5.6963 0.00000 219 5.7219 0.00000 220 5.7734 0.00000 221 5.8419 0.00000 222 5.8614 0.00000 223 6.0233 0.00000 224 6.0417 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7646 2.00000 2 -27.7575 2.00000 3 -26.2981 2.00000 4 -26.2818 2.00000 5 -26.0944 2.00000 6 -26.0816 2.00000 7 -25.5611 2.00000 8 -25.5579 2.00000 9 -24.7593 2.00000 10 -24.7136 2.00000 11 -24.7106 2.00000 12 -24.7037 2.00000 13 -24.6112 2.00000 14 -24.6087 2.00000 15 -24.1435 2.00000 16 -24.1420 2.00000 17 -23.6888 2.00000 18 -23.6767 2.00000 19 -23.5097 2.00000 20 -23.4913 2.00000 21 -23.4018 2.00000 22 -23.3595 2.00000 23 -23.0030 2.00000 24 -22.9788 2.00000 25 -22.8275 2.00000 26 -22.8171 2.00000 27 -22.1202 2.00000 28 -22.1113 2.00000 29 -21.9091 2.00000 30 -21.9051 2.00000 31 -21.5971 2.00000 32 -21.5541 2.00000 33 -21.2208 2.00000 34 -21.1817 2.00000 35 -20.5431 2.00000 36 -20.5411 2.00000 37 -20.5270 2.00000 38 -20.5097 2.00000 39 -20.3558 2.00000 40 -20.3013 2.00000 41 -14.2849 2.00000 42 -14.2442 2.00000 43 -14.1649 2.00000 44 -14.0622 2.00000 45 -13.9443 2.00000 46 -13.9398 2.00000 47 -13.3186 2.00000 48 -13.3131 2.00000 49 -12.9342 2.00000 50 -12.8142 2.00000 51 -12.6101 2.00000 52 -12.4843 2.00000 53 -12.1914 2.00000 54 -11.8803 2.00000 55 -11.5267 2.00000 56 -11.4163 2.00000 57 -11.3114 2.00000 58 -11.2979 2.00000 59 -11.0340 2.00000 60 -10.9919 2.00000 61 -10.8271 2.00000 62 -10.8074 2.00000 63 -10.7720 2.00000 64 -10.6922 2.00000 65 -10.6218 2.00000 66 -10.5950 2.00000 67 -10.5046 2.00000 68 -10.4726 2.00000 69 -10.3054 2.00000 70 -10.3016 2.00000 71 -10.0939 2.00000 72 -10.0098 2.00000 73 -9.8909 2.00000 74 -9.8552 2.00000 75 -9.7914 2.00000 76 -9.7602 2.00000 77 -9.6556 2.00000 78 -9.6393 2.00000 79 -9.5041 2.00000 80 -9.4484 2.00000 81 -9.4080 2.00000 82 -9.3036 2.00000 83 -9.1157 2.00000 84 -9.0727 2.00000 85 -9.0653 2.00000 86 -8.8829 2.00000 87 -8.7017 2.00000 88 -8.6864 2.00000 89 -8.3991 2.00000 90 -8.3700 2.00000 91 -8.1477 2.00000 92 -8.1102 2.00000 93 -8.0695 2.00000 94 -8.0630 2.00000 95 -8.0310 2.00000 96 -7.9287 2.00000 97 -7.9258 2.00000 98 -7.8242 2.00000 99 -7.7868 2.00000 100 -7.7570 2.00000 101 -7.6815 2.00000 102 -7.5882 2.00000 103 -7.4924 2.00000 104 -7.4511 2.00000 105 -7.4337 2.00000 106 -7.3948 2.00000 107 -7.3088 2.00000 108 -7.2504 2.00000 109 -7.1806 2.00000 110 -7.1475 2.00000 111 -7.1117 2.00000 112 -7.0817 2.00000 113 -7.0149 2.00000 114 -7.0028 2.00000 115 -6.9616 2.00000 116 -6.9186 2.00000 117 -6.7898 2.00000 118 -6.7513 2.00000 119 -6.6493 2.00000 120 -6.6204 2.00000 121 -6.4915 2.00000 122 -6.4764 2.00000 123 -6.4408 2.00000 124 -6.4146 2.00000 125 -6.1716 2.00000 126 -6.0709 2.00000 127 -5.6191 2.00000 128 -5.6058 2.00000 129 -5.4687 2.00000 130 -5.4408 2.00000 131 -5.2952 2.00000 132 -5.2686 2.00000 133 -5.2565 2.00000 134 -5.2206 2.00000 135 -5.0598 2.00000 136 -4.9958 2.00000 137 -4.8870 2.00000 138 -4.8719 2.00000 139 -4.7542 2.00000 140 -4.6966 2.00000 141 -4.5525 2.00000 142 -4.4924 2.00000 143 -4.3889 2.00000 144 -4.3709 2.00000 145 -4.2429 2.00000 146 -4.2031 2.00000 147 -4.1120 2.00000 148 -4.0913 2.00000 149 -3.9756 2.00000 150 -3.9623 2.00000 151 -3.9090 2.00000 152 -3.9043 2.00000 153 -3.4669 2.00000 154 -3.4326 2.00000 155 -2.5891 2.00000 156 -2.5456 2.00000 157 -2.3499 2.00000 158 -2.3189 2.00000 159 -2.1313 1.80611 160 -2.1209 1.68438 161 -2.0561 0.40698 162 -1.1630 0.00000 163 -0.8282 0.00000 164 -0.3059 0.00000 165 -0.2021 0.00000 166 0.4404 0.00000 167 0.5872 0.00000 168 1.1601 0.00000 169 1.4842 0.00000 170 1.7178 0.00000 171 1.9473 0.00000 172 1.9903 0.00000 173 2.3457 0.00000 174 2.5051 0.00000 175 2.5644 0.00000 176 2.7328 0.00000 177 2.8286 0.00000 178 2.8502 0.00000 179 3.0008 0.00000 180 3.0886 0.00000 181 3.1610 0.00000 182 3.1791 0.00000 183 3.4740 0.00000 184 3.5138 0.00000 185 3.6011 0.00000 186 3.6424 0.00000 187 3.7049 0.00000 188 3.7549 0.00000 189 3.8735 0.00000 190 3.8972 0.00000 191 3.9821 0.00000 192 3.9990 0.00000 193 4.0983 0.00000 194 4.1229 0.00000 195 4.1625 0.00000 196 4.2683 0.00000 197 4.3657 0.00000 198 4.4174 0.00000 199 4.4809 0.00000 200 4.5566 0.00000 201 4.5782 0.00000 202 4.6193 0.00000 203 4.6707 0.00000 204 4.7237 0.00000 205 4.8145 0.00000 206 4.8389 0.00000 207 4.9833 0.00000 208 5.0947 0.00000 209 5.1658 0.00000 210 5.1694 0.00000 211 5.3253 0.00000 212 5.3316 0.00000 213 5.4192 0.00000 214 5.4237 0.00000 215 5.5167 0.00000 216 5.5972 0.00000 217 5.6119 0.00000 218 5.6310 0.00000 219 5.7204 0.00000 220 5.7536 0.00000 221 5.8575 0.00000 222 5.8591 0.00000 223 5.9476 0.00000 224 6.0839 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7633 2.00000 2 -27.7633 2.00000 3 -26.2912 2.00000 4 -26.2912 2.00000 5 -26.0878 2.00000 6 -26.0878 2.00000 7 -25.5578 2.00000 8 -25.5578 2.00000 9 -24.7596 2.00000 10 -24.7596 2.00000 11 -24.7077 2.00000 12 -24.7073 2.00000 13 -24.5732 2.00000 14 -24.5732 2.00000 15 -24.0956 2.00000 16 -24.0956 2.00000 17 -23.6868 2.00000 18 -23.6868 2.00000 19 -23.5477 2.00000 20 -23.5477 2.00000 21 -23.4025 2.00000 22 -23.4025 2.00000 23 -22.9639 2.00000 24 -22.9639 2.00000 25 -22.8468 2.00000 26 -22.8468 2.00000 27 -22.1196 2.00000 28 -22.1196 2.00000 29 -21.8926 2.00000 30 -21.8925 2.00000 31 -21.5863 2.00000 32 -21.5863 2.00000 33 -21.2024 2.00000 34 -21.2023 2.00000 35 -20.5500 2.00000 36 -20.5496 2.00000 37 -20.5026 2.00000 38 -20.5022 2.00000 39 -20.3351 2.00000 40 -20.3349 2.00000 41 -14.2710 2.00000 42 -14.2710 2.00000 43 -14.0087 2.00000 44 -14.0087 2.00000 45 -13.9439 2.00000 46 -13.9439 2.00000 47 -13.3026 2.00000 48 -13.3026 2.00000 49 -12.8149 2.00000 50 -12.8149 2.00000 51 -12.4835 2.00000 52 -12.4835 2.00000 53 -12.2475 2.00000 54 -12.2475 2.00000 55 -11.4333 2.00000 56 -11.4333 2.00000 57 -11.2278 2.00000 58 -11.2278 2.00000 59 -11.1041 2.00000 60 -11.1041 2.00000 61 -10.8766 2.00000 62 -10.8766 2.00000 63 -10.7510 2.00000 64 -10.7508 2.00000 65 -10.6769 2.00000 66 -10.6769 2.00000 67 -10.4428 2.00000 68 -10.4428 2.00000 69 -10.3133 2.00000 70 -10.3133 2.00000 71 -10.1782 2.00000 72 -10.1782 2.00000 73 -9.9424 2.00000 74 -9.9424 2.00000 75 -9.6392 2.00000 76 -9.6392 2.00000 77 -9.6122 2.00000 78 -9.6122 2.00000 79 -9.5180 2.00000 80 -9.5180 2.00000 81 -9.3897 2.00000 82 -9.3897 2.00000 83 -9.0734 2.00000 84 -9.0734 2.00000 85 -9.0000 2.00000 86 -8.9999 2.00000 87 -8.6960 2.00000 88 -8.6960 2.00000 89 -8.3422 2.00000 90 -8.3422 2.00000 91 -8.0797 2.00000 92 -8.0796 2.00000 93 -8.0123 2.00000 94 -8.0122 2.00000 95 -7.9471 2.00000 96 -7.9471 2.00000 97 -7.8604 2.00000 98 -7.8604 2.00000 99 -7.7508 2.00000 100 -7.7508 2.00000 101 -7.6295 2.00000 102 -7.6292 2.00000 103 -7.4782 2.00000 104 -7.4781 2.00000 105 -7.4140 2.00000 106 -7.4140 2.00000 107 -7.2936 2.00000 108 -7.2936 2.00000 109 -7.2352 2.00000 110 -7.2351 2.00000 111 -7.0930 2.00000 112 -7.0929 2.00000 113 -7.0520 2.00000 114 -7.0520 2.00000 115 -6.8914 2.00000 116 -6.8913 2.00000 117 -6.7752 2.00000 118 -6.7752 2.00000 119 -6.6674 2.00000 120 -6.6674 2.00000 121 -6.4656 2.00000 122 -6.4656 2.00000 123 -6.3859 2.00000 124 -6.3859 2.00000 125 -6.1642 2.00000 126 -6.1641 2.00000 127 -5.5004 2.00000 128 -5.5004 2.00000 129 -5.3823 2.00000 130 -5.3823 2.00000 131 -5.2833 2.00000 132 -5.2833 2.00000 133 -5.2032 2.00000 134 -5.2032 2.00000 135 -5.1005 2.00000 136 -5.1005 2.00000 137 -4.7895 2.00000 138 -4.7894 2.00000 139 -4.6728 2.00000 140 -4.6727 2.00000 141 -4.5663 2.00000 142 -4.5661 2.00000 143 -4.4388 2.00000 144 -4.4386 2.00000 145 -4.2276 2.00000 146 -4.2276 2.00000 147 -4.0961 2.00000 148 -4.0958 2.00000 149 -3.9692 2.00000 150 -3.9688 2.00000 151 -3.9168 2.00000 152 -3.9165 2.00000 153 -3.4505 2.00000 154 -3.4505 2.00000 155 -2.5660 2.00000 156 -2.5657 2.00000 157 -2.3397 2.00000 158 -2.3394 2.00000 159 -2.1229 1.71098 160 -2.1224 1.70495 161 -2.0439 0.24118 162 -2.0439 0.24118 163 -0.1781 0.00000 164 -0.1781 0.00000 165 0.5638 0.00000 166 0.5638 0.00000 167 0.9081 0.00000 168 0.9081 0.00000 169 1.1792 0.00000 170 1.1792 0.00000 171 1.5489 0.00000 172 1.5489 0.00000 173 2.3648 0.00000 174 2.3648 0.00000 175 2.5156 0.00000 176 2.5156 0.00000 177 2.9071 0.00000 178 2.9071 0.00000 179 3.1706 0.00000 180 3.1706 0.00000 181 3.2779 0.00000 182 3.2779 0.00000 183 3.3611 0.00000 184 3.3611 0.00000 185 3.6156 0.00000 186 3.6156 0.00000 187 3.7220 0.00000 188 3.7220 0.00000 189 3.8491 0.00000 190 3.8491 0.00000 191 3.9676 0.00000 192 3.9676 0.00000 193 4.1197 0.00000 194 4.1197 0.00000 195 4.2346 0.00000 196 4.2347 0.00000 197 4.4541 0.00000 198 4.4542 0.00000 199 4.4936 0.00000 200 4.4936 0.00000 201 4.6755 0.00000 202 4.6757 0.00000 203 4.8417 0.00000 204 4.8417 0.00000 205 4.9251 0.00000 206 4.9252 0.00000 207 5.1098 0.00000 208 5.1100 0.00000 209 5.1937 0.00000 210 5.1938 0.00000 211 5.3529 0.00000 212 5.3530 0.00000 213 5.3996 0.00000 214 5.3997 0.00000 215 5.4499 0.00000 216 5.4499 0.00000 217 5.5693 0.00000 218 5.5693 0.00000 219 5.7559 0.00000 220 5.7560 0.00000 221 5.8322 0.00000 222 5.8323 0.00000 223 5.9057 0.00000 224 5.9058 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7634 2.00000 2 -27.7587 2.00000 3 -26.2965 2.00000 4 -26.2831 2.00000 5 -26.0981 2.00000 6 -26.0782 2.00000 7 -25.5606 2.00000 8 -25.5587 2.00000 9 -24.7461 2.00000 10 -24.7320 2.00000 11 -24.7074 2.00000 12 -24.7069 2.00000 13 -24.6292 2.00000 14 -24.5810 2.00000 15 -24.1603 2.00000 16 -24.1286 2.00000 17 -23.6890 2.00000 18 -23.6762 2.00000 19 -23.5352 2.00000 20 -23.4749 2.00000 21 -23.3894 2.00000 22 -23.3628 2.00000 23 -22.9968 2.00000 24 -22.9855 2.00000 25 -22.8258 2.00000 26 -22.8193 2.00000 27 -22.1190 2.00000 28 -22.1122 2.00000 29 -21.9168 2.00000 30 -21.9011 2.00000 31 -21.5864 2.00000 32 -21.5565 2.00000 33 -21.2344 2.00000 34 -21.1729 2.00000 35 -20.5493 2.00000 36 -20.5363 2.00000 37 -20.5291 2.00000 38 -20.5046 2.00000 39 -20.3617 2.00000 40 -20.2971 2.00000 41 -14.2900 2.00000 42 -14.2459 2.00000 43 -14.1754 2.00000 44 -14.0475 2.00000 45 -13.9479 2.00000 46 -13.9330 2.00000 47 -13.3247 2.00000 48 -13.3054 2.00000 49 -12.8881 2.00000 50 -12.8454 2.00000 51 -12.5706 2.00000 52 -12.5686 2.00000 53 -12.1780 2.00000 54 -11.8792 2.00000 55 -11.4367 2.00000 56 -11.3913 2.00000 57 -11.2964 2.00000 58 -11.2409 2.00000 59 -11.2059 2.00000 60 -11.0759 2.00000 61 -10.8593 2.00000 62 -10.7882 2.00000 63 -10.7733 2.00000 64 -10.7258 2.00000 65 -10.6460 2.00000 66 -10.5154 2.00000 67 -10.4969 2.00000 68 -10.3722 2.00000 69 -10.3455 2.00000 70 -10.2209 2.00000 71 -10.1604 2.00000 72 -10.0454 2.00000 73 -9.9036 2.00000 74 -9.8933 2.00000 75 -9.7592 2.00000 76 -9.7000 2.00000 77 -9.6376 2.00000 78 -9.5870 2.00000 79 -9.4937 2.00000 80 -9.4446 2.00000 81 -9.3621 2.00000 82 -9.3207 2.00000 83 -9.1416 2.00000 84 -9.1055 2.00000 85 -9.1031 2.00000 86 -9.0323 2.00000 87 -8.7229 2.00000 88 -8.6653 2.00000 89 -8.3984 2.00000 90 -8.3433 2.00000 91 -8.1101 2.00000 92 -8.0641 2.00000 93 -8.0627 2.00000 94 -8.0149 2.00000 95 -7.9567 2.00000 96 -7.9344 2.00000 97 -7.8597 2.00000 98 -7.8534 2.00000 99 -7.8023 2.00000 100 -7.8003 2.00000 101 -7.6034 2.00000 102 -7.5680 2.00000 103 -7.5565 2.00000 104 -7.5458 2.00000 105 -7.3893 2.00000 106 -7.3754 2.00000 107 -7.3060 2.00000 108 -7.2415 2.00000 109 -7.2046 2.00000 110 -7.1888 2.00000 111 -7.1363 2.00000 112 -7.0990 2.00000 113 -7.0327 2.00000 114 -7.0297 2.00000 115 -6.9683 2.00000 116 -6.9367 2.00000 117 -6.7757 2.00000 118 -6.7297 2.00000 119 -6.7023 2.00000 120 -6.6538 2.00000 121 -6.4817 2.00000 122 -6.4771 2.00000 123 -6.3575 2.00000 124 -6.3397 2.00000 125 -6.1669 2.00000 126 -6.1479 2.00000 127 -5.6192 2.00000 128 -5.6081 2.00000 129 -5.4563 2.00000 130 -5.4311 2.00000 131 -5.3061 2.00000 132 -5.2681 2.00000 133 -5.2669 2.00000 134 -5.1933 2.00000 135 -5.0435 2.00000 136 -5.0129 2.00000 137 -4.9008 2.00000 138 -4.8606 2.00000 139 -4.7789 2.00000 140 -4.6365 2.00000 141 -4.5371 2.00000 142 -4.5193 2.00000 143 -4.4212 2.00000 144 -4.3760 2.00000 145 -4.2191 2.00000 146 -4.2185 2.00000 147 -4.1062 2.00000 148 -4.0824 2.00000 149 -3.9867 2.00000 150 -3.9589 2.00000 151 -3.9132 2.00000 152 -3.9094 2.00000 153 -3.4715 2.00000 154 -3.4245 2.00000 155 -2.5997 2.00000 156 -2.5455 2.00000 157 -2.3393 2.00000 158 -2.3187 2.00000 159 -2.1300 1.79270 160 -2.1222 1.70239 161 -1.7118 0.00000 162 -1.6854 0.00000 163 -0.7487 0.00000 164 -0.6652 0.00000 165 0.3197 0.00000 166 0.3874 0.00000 167 1.1236 0.00000 168 1.1262 0.00000 169 1.6223 0.00000 170 1.7082 0.00000 171 1.8284 0.00000 172 1.8335 0.00000 173 2.1200 0.00000 174 2.2089 0.00000 175 2.4787 0.00000 176 2.5934 0.00000 177 2.6916 0.00000 178 2.7687 0.00000 179 2.9088 0.00000 180 2.9949 0.00000 181 3.3105 0.00000 182 3.3552 0.00000 183 3.4289 0.00000 184 3.4756 0.00000 185 3.6023 0.00000 186 3.6888 0.00000 187 3.7903 0.00000 188 3.8001 0.00000 189 3.8253 0.00000 190 3.8790 0.00000 191 3.9651 0.00000 192 3.9759 0.00000 193 4.0935 0.00000 194 4.1488 0.00000 195 4.2957 0.00000 196 4.3797 0.00000 197 4.3877 0.00000 198 4.4606 0.00000 199 4.5634 0.00000 200 4.5803 0.00000 201 4.6196 0.00000 202 4.7201 0.00000 203 4.7925 0.00000 204 4.8032 0.00000 205 4.8594 0.00000 206 4.9384 0.00000 207 5.0624 0.00000 208 5.0778 0.00000 209 5.1526 0.00000 210 5.2572 0.00000 211 5.3120 0.00000 212 5.3463 0.00000 213 5.3963 0.00000 214 5.4288 0.00000 215 5.5081 0.00000 216 5.5694 0.00000 217 5.5846 0.00000 218 5.6516 0.00000 219 5.7027 0.00000 220 5.7473 0.00000 221 5.7926 0.00000 222 5.8212 0.00000 223 5.9177 0.00000 224 5.9807 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.675 0.000 0.001 -0.001 0.001 0.004 -0.002 9.675 30.922 0.001 0.007 -0.005 0.003 0.015 -0.009 0.000 0.001 6.927 0.001 -0.001 10.356 0.002 -0.001 0.001 0.007 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.005 -0.001 0.001 6.927 -0.001 0.001 10.355 0.001 0.003 10.356 0.002 -0.001 14.566 0.003 -0.001 0.004 0.015 0.002 10.357 0.001 0.003 14.568 0.002 -0.002 -0.009 -0.001 0.001 10.355 -0.001 0.002 14.564 -0.000 -0.001 -0.002 0.000 0.001 -0.002 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.003 0.007 -0.000 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.894 -0.043 -0.008 -0.022 0.009 0.001 0.002 -0.002 0.004 -0.000 -0.010 -0.009 0.006 -0.043 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.008 0.000 0.103 -0.002 0.002 -0.011 0.000 -0.000 -0.001 0.003 0.002 -0.002 -0.002 -0.022 0.000 -0.002 0.098 -0.005 0.000 -0.011 0.001 -0.002 0.000 0.005 0.008 -0.010 0.009 -0.001 0.002 -0.005 0.110 -0.000 0.001 -0.012 -0.004 -0.002 0.003 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.013 -0.000 -0.000 0.003 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.013 -0.010 0.000 0.002 0.005 0.003 -0.000 -0.000 -0.000 0.003 0.003 0.018 -0.011 0.010 -0.009 0.001 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.006 -0.000 -0.002 -0.010 0.003 0.000 0.001 -0.000 0.013 0.013 0.010 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289518 Edisp (eV): -5.04998 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78555.69930 78183.17044-84847.56513 -95.41336 761.47591 265.83824 Hartree 83240.53007 83372.13479-77405.43068 -93.56081 423.97240 180.37320 E(xc) -1467.64321 -1471.16190 -1472.01489 -0.14569 1.94011 0.49752 Local ************************157919.77688 197.41916 -1113.70984 -429.68383 n-local -843.10414 -841.59706 -849.98672 1.33618 3.72508 -0.08175 augment 202.30232 215.28706 218.10957 -0.63368 -4.71562 -1.01848 Kinetic 5996.34779 6179.56446 6227.55329 -9.94937 -70.82648 -12.98135 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.33453 -6.94040 -5.98679 -0.01464 0.18753 0.04289 ------------------------------------------------------------------------------------- Total 1.05798 -0.51810 -2.80580 -0.96220 2.04908 2.98645 in kB 0.91325 -0.44723 -2.42197 -0.83057 1.76877 2.57791 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.389E+01 -.376E+01 0.147E+03 -.346E+01 0.356E+01 -.148E+03 -.334E+00 0.273E+00 0.730E+00 -.614E-03 0.262E-02 -.466E-03 0.389E+01 -.375E+01 0.147E+03 -.346E+01 0.356E+01 -.148E+03 -.334E+00 0.273E+00 0.730E+00 0.559E-03 -.266E-02 -.140E-02 0.164E+01 -.547E+01 -.273E+03 -.172E+01 0.548E+01 0.271E+03 0.180E+00 0.652E-01 0.173E+01 -.372E-04 0.485E-04 -.452E-03 0.164E+01 -.547E+01 -.273E+03 -.172E+01 0.548E+01 0.271E+03 0.180E+00 0.652E-01 0.173E+01 -.254E-04 -.674E-04 -.519E-03 0.859E+01 -.144E+02 -.262E+03 -.993E+01 0.154E+02 0.258E+03 0.135E+01 -.109E+01 0.459E+01 0.106E-03 0.487E-03 -.215E-02 0.868E+01 0.922E+01 0.100E+04 -.962E+01 -.102E+02 -.101E+04 0.864E+00 0.102E+01 0.566E+01 0.166E-02 0.311E-02 -.161E-01 0.859E+01 -.144E+02 -.262E+03 -.993E+01 0.154E+02 0.258E+03 0.135E+01 -.109E+01 0.459E+01 -.200E-03 -.516E-03 -.369E-02 0.869E+01 0.922E+01 0.100E+04 -.962E+01 -.102E+02 -.101E+04 0.864E+00 0.102E+01 0.566E+01 -.175E-02 -.374E-02 0.156E-01 -.155E+03 0.116E+03 -.331E+03 0.185E+03 -.138E+03 0.334E+03 -.302E+02 0.222E+02 -.307E+01 -.760E-04 0.219E-03 -.364E-02 0.203E+03 -.182E+03 0.111E+04 -.233E+03 0.215E+03 -.112E+04 0.302E+02 -.330E+02 0.138E+02 -.112E-01 0.170E-01 0.736E-03 -.155E+03 0.116E+03 -.331E+03 0.185E+03 -.138E+03 0.334E+03 -.302E+02 0.222E+02 -.307E+01 -.915E-04 0.117E-03 -.224E-02 0.203E+03 -.182E+03 0.111E+04 -.233E+03 0.215E+03 -.112E+04 0.302E+02 -.330E+02 0.138E+02 0.120E-01 -.182E-01 0.933E-04 0.161E+02 -.125E+03 -.699E+03 -.194E+02 0.146E+03 0.729E+03 0.328E+01 -.209E+02 -.292E+02 0.202E-03 0.697E-03 -.260E-02 0.542E+00 0.213E+03 0.128E+04 -.763E-03 -.250E+03 -.132E+04 -.569E+00 0.368E+02 0.385E+02 0.869E-04 0.191E-01 0.112E-01 0.161E+02 -.125E+03 -.699E+03 -.194E+02 0.146E+03 0.729E+03 0.328E+01 -.209E+02 -.292E+02 0.882E-04 -.147E-03 -.295E-02 0.542E+00 0.214E+03 0.128E+04 -.763E-03 -.250E+03 -.132E+04 -.569E+00 0.368E+02 0.385E+02 0.644E-04 -.190E-01 -.667E-02 -.372E+02 -.131E+03 0.212E+03 0.449E+02 0.154E+03 -.255E+03 -.784E+01 -.234E+02 0.429E+02 0.352E-03 0.167E-02 -.240E-02 0.666E+02 0.116E+03 0.552E+03 -.736E+02 -.131E+03 -.522E+03 0.689E+01 0.152E+02 -.298E+02 0.526E-02 0.125E-01 -.207E-01 -.372E+02 -.131E+03 0.212E+03 0.449E+02 0.154E+03 -.255E+03 -.784E+01 -.234E+02 0.429E+02 -.369E-03 -.197E-02 -.403E-02 0.666E+02 0.116E+03 0.552E+03 -.736E+02 -.131E+03 -.522E+03 0.689E+01 0.152E+02 -.298E+02 -.410E-02 -.125E-01 0.170E-01 0.194E+03 0.126E+03 -.254E+03 -.230E+03 -.152E+03 0.253E+03 0.360E+02 0.260E+02 0.134E+01 0.336E-03 0.253E-03 -.203E-02 -.269E+03 -.917E+02 0.101E+04 0.308E+03 0.109E+03 -.101E+04 -.390E+02 -.170E+02 0.306E+01 -.139E-01 -.886E-02 -.537E-02 0.194E+03 0.126E+03 -.254E+03 -.230E+03 -.152E+03 0.253E+03 0.360E+02 0.260E+02 0.134E+01 0.982E-05 0.252E-03 -.423E-02 -.269E+03 -.917E+02 0.101E+04 0.308E+03 0.109E+03 -.101E+04 -.390E+02 -.170E+02 0.306E+01 0.141E-01 0.931E-02 0.447E-02 -.107E+02 -.213E+02 0.215E+03 -.947E+01 0.215E+02 -.247E+03 0.202E+02 -.201E+00 0.326E+02 0.716E-03 0.300E-02 -.407E-02 0.311E+02 0.438E+02 0.597E+03 -.257E+02 -.559E+02 -.567E+03 -.526E+01 0.120E+02 -.299E+02 -.619E-02 0.134E-01 -.137E-05 -.107E+02 -.213E+02 0.215E+03 -.947E+01 0.215E+02 -.247E+03 0.202E+02 -.201E+00 0.326E+02 -.672E-03 -.355E-02 -.205E-02 0.311E+02 0.438E+02 0.597E+03 -.257E+02 -.559E+02 -.567E+03 -.526E+01 0.120E+02 -.299E+02 0.609E-02 -.126E-01 -.457E-02 -.367E+02 0.361E+02 0.267E+02 0.751E+02 -.513E+02 -.262E+02 -.386E+02 0.153E+02 -.666E+00 0.747E-03 -.228E-02 -.302E-02 0.448E+02 -.528E+02 0.759E+03 -.696E+02 0.614E+02 -.745E+03 0.249E+02 -.845E+01 -.137E+02 -.426E-02 -.178E-01 -.250E-02 -.367E+02 0.361E+02 0.267E+02 0.751E+02 -.513E+02 -.262E+02 -.386E+02 0.153E+02 -.666E+00 -.471E-03 0.267E-02 -.339E-02 0.448E+02 -.529E+02 0.759E+03 -.696E+02 0.614E+02 -.745E+03 0.249E+02 -.845E+01 -.137E+02 0.494E-02 0.177E-01 -.138E-02 0.488E+02 -.758E+01 0.212E+03 -.743E+02 0.243E+02 -.190E+03 0.259E+02 -.168E+02 -.228E+02 -.103E-02 0.168E-02 0.384E-02 -.423E+02 0.227E+00 0.486E+03 0.286E+02 -.181E+02 -.460E+03 0.138E+02 0.181E+02 -.263E+02 -.509E-02 0.249E-02 -.109E-01 0.488E+02 -.757E+01 0.212E+03 -.743E+02 0.243E+02 -.190E+03 0.259E+02 -.168E+02 -.228E+02 0.486E-03 -.189E-02 -.104E-01 -.423E+02 0.232E+00 0.486E+03 0.286E+02 -.181E+02 -.460E+03 0.138E+02 0.181E+02 -.263E+02 0.401E-02 -.259E-02 0.522E-02 0.212E+02 0.180E+02 -.762E+03 -.331E+02 -.198E+02 0.788E+03 0.120E+02 0.189E+01 -.263E+02 0.105E-03 0.331E-03 -.200E-02 -.455E+02 0.360E+01 -.990E+03 0.314E+02 0.119E+02 0.958E+03 0.140E+02 -.155E+02 0.318E+02 -.449E-03 -.143E-03 -.812E-03 0.212E+02 0.180E+02 -.762E+03 -.331E+02 -.198E+02 0.788E+03 0.120E+02 0.189E+01 -.263E+02 0.879E-04 -.180E-03 -.187E-02 -.455E+02 0.360E+01 -.990E+03 0.314E+02 0.119E+02 0.958E+03 0.140E+02 -.155E+02 0.318E+02 -.452E-03 -.222E-03 -.101E-02 -.361E+00 -.900E+01 -.826E+03 0.108E+02 -.559E+01 0.854E+03 -.103E+02 0.148E+02 -.279E+02 -.714E-04 -.439E-03 -.197E-02 -.942E+01 0.974E+01 -.104E+04 0.453E+02 -.245E+01 0.105E+04 -.358E+02 -.732E+01 -.727E+01 0.912E-04 -.213E-03 -.686E-03 -.361E+00 -.900E+01 -.826E+03 0.108E+02 -.559E+01 0.854E+03 -.103E+02 0.148E+02 -.279E+02 -.102E-03 0.856E-06 -.211E-02 -.942E+01 0.974E+01 -.104E+04 0.453E+02 -.245E+01 0.105E+04 -.358E+02 -.732E+01 -.727E+01 0.771E-04 -.187E-03 -.484E-03 0.903E+01 -.537E+02 -.106E+04 -.112E+02 0.700E+02 0.102E+04 0.224E+01 -.163E+02 0.406E+02 0.167E-03 -.155E-03 0.433E-03 -.147E+02 0.336E+01 -.502E+03 0.184E+02 -.277E+01 0.531E+03 -.369E+01 -.600E+00 -.291E+02 -.173E-03 -.362E-03 -.310E-02 0.903E+01 -.537E+02 -.106E+04 -.112E+02 0.700E+02 0.102E+04 0.224E+01 -.163E+02 0.406E+02 0.162E-03 -.474E-04 0.409E-03 -.147E+02 0.336E+01 -.502E+03 0.184E+02 -.277E+01 0.531E+03 -.369E+01 -.600E+00 -.291E+02 -.291E-03 -.434E-04 -.202E-02 0.134E+01 -.347E+02 -.470E+02 -.286E+01 0.394E+02 0.538E+02 0.152E+01 -.465E+01 -.674E+01 0.405E-04 0.247E-03 -.725E-03 0.747E+00 0.212E+02 0.186E+03 0.138E+01 -.244E+02 -.191E+03 -.213E+01 0.318E+01 0.593E+01 -.239E-02 0.316E-02 0.124E-02 0.134E+01 -.347E+02 -.470E+02 -.286E+01 0.394E+02 0.538E+02 0.152E+01 -.465E+01 -.674E+01 -.516E-04 -.250E-03 -.310E-03 0.741E+00 0.212E+02 0.186E+03 0.138E+01 -.244E+02 -.191E+03 -.213E+01 0.318E+01 0.593E+01 0.250E-02 -.319E-02 -.170E-02 -.611E+02 0.226E+02 0.243E+02 0.680E+02 -.266E+02 -.235E+02 -.708E+01 0.401E+01 -.812E+00 0.169E-03 0.565E-03 -.639E-03 0.362E+02 -.227E+02 0.125E+03 -.412E+02 0.279E+02 -.127E+03 0.482E+01 -.518E+01 0.167E+01 -.621E-03 0.274E-02 -.156E-02 -.611E+02 0.226E+02 0.243E+02 0.680E+02 -.266E+02 -.235E+02 -.708E+01 0.401E+01 -.812E+00 -.166E-03 -.578E-03 -.427E-03 0.362E+02 -.227E+02 0.125E+03 -.412E+02 0.279E+02 -.127E+03 0.482E+01 -.518E+01 0.167E+01 0.597E-03 -.263E-02 0.859E-03 0.491E+02 0.328E+02 0.270E+02 -.560E+02 -.370E+02 -.281E+02 0.683E+01 0.419E+01 0.116E+01 0.762E-04 -.428E-03 -.576E-03 -.329E+02 -.264E+02 0.121E+03 0.385E+02 0.301E+02 -.121E+03 -.586E+01 -.383E+01 -.182E+00 -.142E-02 -.259E-02 0.819E-03 0.491E+02 0.328E+02 0.270E+02 -.560E+02 -.370E+02 -.281E+02 0.683E+01 0.419E+01 0.116E+01 -.836E-04 0.443E-03 -.509E-03 -.329E+02 -.264E+02 0.121E+03 0.385E+02 0.301E+02 -.121E+03 -.586E+01 -.383E+01 -.182E+00 0.153E-02 0.261E-02 -.144E-02 0.267E+02 -.527E+02 -.156E+02 -.289E+02 0.600E+02 0.179E+02 0.228E+01 -.741E+01 -.221E+01 0.861E-04 -.280E-03 -.307E-03 -.137E+02 0.267E+02 0.195E+03 0.146E+02 -.325E+02 -.200E+03 -.984E+00 0.578E+01 0.516E+01 -.136E-02 -.465E-02 -.520E-03 0.267E+02 -.527E+02 -.156E+02 -.289E+02 0.600E+02 0.179E+02 0.228E+01 -.741E+01 -.221E+01 -.664E-04 0.286E-03 -.774E-03 -.137E+02 0.267E+02 0.195E+03 0.146E+02 -.325E+02 -.200E+03 -.984E+00 0.578E+01 0.516E+01 0.137E-02 0.442E-02 0.281E-03 -.656E+02 0.668E+01 0.382E+02 0.732E+02 -.764E+01 -.380E+02 -.788E+01 0.939E+00 -.312E+00 0.142E-03 0.212E-03 0.637E-03 0.512E+01 -.786E+01 0.153E+03 -.836E+01 0.875E+01 -.158E+03 0.336E+01 -.963E+00 0.526E+01 -.201E-02 0.529E-03 -.329E-02 -.656E+02 0.669E+01 0.382E+02 0.732E+02 -.764E+01 -.380E+02 -.788E+01 0.939E+00 -.312E+00 -.125E-03 -.255E-03 -.173E-02 0.511E+01 -.786E+01 0.153E+03 -.836E+01 0.875E+01 -.158E+03 0.336E+01 -.963E+00 0.526E+01 0.182E-02 -.497E-03 0.250E-02 0.259E+02 0.337E+02 0.962E+02 -.277E+02 -.381E+02 -.101E+03 0.195E+01 0.434E+01 0.487E+01 -.339E-03 -.201E-03 0.139E-02 -.622E+02 -.437E+02 0.104E+03 0.685E+02 0.482E+02 -.105E+03 -.648E+01 -.460E+01 0.100E+01 -.409E-03 -.207E-03 -.138E-02 0.259E+02 0.337E+02 0.962E+02 -.277E+02 -.381E+02 -.101E+03 0.195E+01 0.434E+01 0.487E+01 0.368E-03 0.127E-03 -.249E-02 -.622E+02 -.437E+02 0.104E+03 0.685E+02 0.482E+02 -.105E+03 -.648E+01 -.460E+01 0.100E+01 0.382E-03 0.237E-03 0.504E-03 0.169E+02 -.190E+02 -.635E+02 -.184E+02 0.230E+02 0.592E+02 0.152E+01 -.406E+01 0.433E+01 0.159E-04 0.461E-04 -.454E-03 0.314E+02 0.579E+02 -.226E+03 -.353E+02 -.634E+02 0.231E+03 0.418E+01 0.543E+01 -.457E+01 -.935E-04 -.678E-04 0.117E-03 0.169E+02 -.190E+02 -.635E+02 -.184E+02 0.230E+02 0.592E+02 0.152E+01 -.406E+01 0.433E+01 0.152E-04 -.553E-04 -.365E-03 0.314E+02 0.579E+02 -.226E+03 -.353E+02 -.634E+02 0.231E+03 0.418E+01 0.543E+01 -.457E+01 -.933E-04 -.669E-04 0.934E-04 -.376E+02 0.199E+02 -.901E+02 0.428E+02 -.231E+02 0.876E+02 -.521E+01 0.321E+01 0.248E+01 0.213E-04 0.801E-04 -.392E-03 -.817E+02 -.124E+02 -.199E+03 0.895E+02 0.134E+02 0.202E+03 -.788E+01 -.107E+01 -.242E+01 0.890E-04 0.407E-04 0.411E-04 -.376E+02 0.199E+02 -.901E+02 0.428E+02 -.231E+02 0.876E+02 -.521E+01 0.321E+01 0.248E+01 0.958E-05 -.361E-04 -.393E-03 -.817E+02 -.124E+02 -.199E+03 0.895E+02 0.134E+02 0.202E+03 -.788E+01 -.107E+01 -.242E+01 0.865E-04 0.305E-04 0.155E-04 0.321E+02 0.111E+02 -.952E+02 -.370E+02 -.138E+02 0.919E+02 0.484E+01 0.271E+01 0.323E+01 -.448E-05 -.539E-04 -.371E-03 0.745E+02 -.286E+02 -.206E+03 -.818E+02 0.314E+02 0.209E+03 0.716E+01 -.283E+01 -.294E+01 -.762E-05 0.394E-05 0.262E-04 0.321E+02 0.111E+02 -.952E+02 -.370E+02 -.138E+02 0.919E+02 0.484E+01 0.271E+01 0.323E+01 -.550E-05 0.493E-04 -.379E-03 0.745E+02 -.286E+02 -.206E+03 -.818E+02 0.314E+02 0.209E+03 0.716E+01 -.283E+01 -.294E+01 -.889E-05 0.114E-04 0.520E-04 -.691E+01 -.632E+02 -.920E+02 0.770E+01 0.706E+02 0.887E+02 -.813E+00 -.746E+01 0.321E+01 -.126E-04 -.640E-04 -.336E-03 0.691E+01 0.461E+02 -.127E+03 -.848E+01 -.515E+02 0.123E+03 0.150E+01 0.551E+01 0.399E+01 0.293E-04 0.170E-04 -.207E-03 -.691E+01 -.632E+02 -.920E+02 0.770E+01 0.706E+02 0.887E+02 -.813E+00 -.746E+01 0.321E+01 -.199E-04 0.243E-05 -.415E-03 0.691E+01 0.461E+02 -.127E+03 -.848E+01 -.515E+02 0.123E+03 0.150E+01 0.551E+01 0.399E+01 0.254E-04 -.224E-05 -.161E-03 0.664E+02 0.145E+02 -.232E+03 -.728E+02 -.162E+02 0.236E+03 0.631E+01 0.178E+01 -.491E+01 -.878E-04 -.631E-04 0.357E-03 0.359E+02 0.614E+01 -.261E+02 -.423E+02 -.705E+01 0.224E+02 0.652E+01 0.970E+00 0.375E+01 0.199E-04 -.307E-04 -.574E-03 0.664E+02 0.145E+02 -.232E+03 -.728E+02 -.162E+02 0.236E+03 0.631E+01 0.178E+01 -.491E+01 -.904E-04 -.536E-04 0.356E-03 0.359E+02 0.614E+01 -.261E+02 -.423E+02 -.705E+01 0.224E+02 0.652E+01 0.970E+00 0.375E+01 -.158E-04 0.226E-04 -.345E-03 -.691E+02 0.450E+01 -.228E+03 0.759E+02 -.542E+01 0.233E+03 -.679E+01 0.940E+00 -.447E+01 0.976E-04 0.300E-04 0.338E-03 -.319E+02 0.498E+01 -.140E+02 0.376E+02 -.558E+01 0.941E+01 -.578E+01 0.675E+00 0.472E+01 -.169E-04 0.244E-04 -.342E-03 -.691E+02 0.450E+01 -.228E+03 0.759E+02 -.542E+01 0.233E+03 -.679E+01 0.940E+00 -.447E+01 0.976E-04 0.202E-04 0.339E-03 -.319E+02 0.498E+01 -.140E+02 0.376E+02 -.558E+01 0.941E+01 -.578E+01 0.675E+00 0.472E+01 -.520E-05 -.406E-04 -.635E-03 ----------------------------------------------------------------------------------------------- -.319E+02 -.914E+01 0.152E+02 -.853E-13 -.231E-12 -.558E-11 0.319E+02 0.914E+01 -.151E+02 0.982E-03 -.196E-02 -.947E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09754 -0.08738 15.19494 0.109415 0.083266 -0.102587 3.50770 4.86292 15.19494 0.109415 0.083266 -0.102587 6.77640 9.02701 21.07644 0.089497 0.070682 -0.093484 3.17117 4.07671 21.07644 0.089497 0.070682 -0.093484 3.21212 8.13134 18.46860 0.000230 -0.145559 0.279095 3.99199 1.81608 12.45937 -0.081590 0.085137 -0.102481 6.81736 3.18105 18.46860 0.000230 -0.145559 0.279095 0.38675 6.76638 12.45937 -0.081590 0.085137 -0.102481 0.78278 2.26302 18.73711 -0.014299 0.021460 -0.095725 6.60645 7.83468 12.22740 -0.109766 0.059932 0.038572 4.38802 7.21331 18.73711 -0.014299 0.021460 -0.095725 3.00121 2.88438 12.22740 -0.109766 0.059932 0.038572 3.11385 9.06450 19.66611 -0.022798 0.067643 0.224561 4.00376 0.79730 11.43097 -0.028293 -0.095003 -0.062699 6.71908 4.11421 19.66611 -0.022798 0.067643 0.224561 0.39853 5.74760 11.43097 -0.028293 -0.095003 -0.062699 3.45841 8.87240 17.24397 -0.083434 0.016237 -0.109820 3.66555 1.16018 13.83161 -0.089813 -0.104222 0.175860 7.06365 3.92210 17.24397 -0.083434 0.016237 -0.109820 0.06032 6.11048 13.83161 -0.089813 -0.104222 0.175860 1.98162 7.30962 18.46374 0.035394 -0.015021 -0.112469 5.35164 2.43250 12.64375 0.062988 0.071347 0.060431 5.58686 2.35932 18.46374 0.035394 -0.015021 -0.112469 1.74641 7.38280 12.64375 0.062988 0.071347 0.060431 1.47248 0.71755 16.36815 0.093035 0.015090 -0.021913 5.41821 9.06590 14.25350 0.122565 -0.079436 -0.073965 5.07772 5.66785 16.36815 0.093035 0.015090 -0.021913 1.81297 4.11561 14.25350 0.122565 -0.079436 -0.073965 2.42648 4.93394 17.05541 -0.161929 0.132524 -0.093518 4.94724 4.85936 13.78011 0.039780 0.046398 0.004892 6.03172 -0.01635 17.05541 -0.161929 0.132524 -0.093518 1.34200 9.80965 13.78011 0.039780 0.046398 0.004892 0.29902 7.83512 15.80022 0.386043 -0.073256 0.052870 6.59624 1.93285 14.85126 0.161091 0.216655 -0.058583 3.90426 2.88483 15.80022 0.386043 -0.073256 0.052870 2.99101 6.88314 14.85126 0.161091 0.216655 -0.058583 1.02397 0.45752 20.49646 0.094046 0.118663 -0.022682 1.05525 7.90837 22.09683 -0.145044 0.069916 0.054313 4.62921 5.40781 20.49646 0.094046 0.118663 -0.022682 4.66048 2.95808 22.09683 -0.145044 0.069916 0.054313 1.50324 5.20283 20.80685 0.122754 0.184470 -0.115054 1.97957 2.51987 21.99449 -0.016128 -0.023956 -0.036944 5.10847 0.25254 20.80685 0.122754 0.184470 -0.115054 5.58481 7.47016 21.99449 -0.016128 -0.023956 -0.036944 3.15298 5.24476 23.02219 0.053023 -0.009060 0.187976 3.24351 2.84827 19.50410 -0.015611 -0.003040 -0.139837 6.75822 0.29447 23.02219 0.053023 -0.009060 0.187976 6.84874 7.79857 19.50410 -0.015611 -0.003040 -0.139837 1.31459 1.24810 17.16863 -0.029355 0.069302 0.088784 5.72452 8.62100 13.39739 0.010846 0.008348 0.107225 4.91983 6.19840 17.16863 -0.029355 0.069302 0.088784 2.11929 3.67070 13.39739 0.010846 0.008348 0.107225 2.32280 0.24527 16.49122 -0.150926 -0.008595 0.006871 4.76297 9.78344 14.00704 -0.116868 -0.004606 -0.015473 5.92804 5.19557 16.49122 -0.150926 -0.008595 0.006871 1.15773 4.83314 14.00704 -0.116868 -0.004606 -0.015473 1.58670 4.44276 16.92059 -0.042205 -0.059464 -0.016052 5.79952 5.39874 13.80077 -0.205413 -0.173919 -0.071115 5.19193 9.39305 16.92059 -0.042205 -0.059464 -0.016052 2.19428 0.44844 13.80077 -0.205413 -0.173919 -0.071115 2.12836 5.83229 17.32001 0.102960 -0.047172 0.054355 5.08537 4.12549 13.13050 -0.012683 0.003854 0.044080 5.73360 0.88199 17.32001 0.102960 -0.047172 0.054355 1.48014 9.07579 13.13050 -0.012683 0.003854 0.044080 1.27857 7.71275 15.82967 -0.250965 0.005811 -0.121769 6.05828 2.09738 13.99068 0.100959 -0.092039 -0.085621 4.88381 2.76246 15.82967 -0.250965 0.005811 -0.121769 2.45305 7.04767 13.99068 0.100959 -0.092039 -0.085621 0.03409 7.18694 15.06296 0.164061 -0.022851 0.009655 0.18157 2.50048 14.71796 -0.161847 -0.145692 0.147450 3.63933 2.23665 15.06296 0.164061 -0.022851 0.009655 3.78681 7.45078 14.71796 -0.161847 -0.145692 0.147450 0.78257 1.14267 19.76374 -0.005599 -0.092599 0.006011 0.58741 7.26179 22.66286 0.282607 -0.046638 -0.047998 4.38780 6.09297 19.76374 -0.005599 -0.092599 0.006011 4.19264 2.31150 22.66286 0.282607 -0.046638 -0.047998 1.82636 9.86296 20.10547 -0.047593 -0.069275 0.021787 1.97204 8.02135 22.40429 -0.028308 -0.110290 -0.005243 5.43159 4.91266 20.10547 -0.047593 -0.069275 0.021787 5.57728 3.07105 22.40429 -0.028308 -0.110290 -0.005243 0.73482 4.77903 20.28367 -0.039681 -0.062783 -0.058176 1.12627 2.84499 22.33399 -0.050374 -0.027845 0.048426 4.34006 -0.17127 20.28367 -0.039681 -0.062783 -0.058176 4.73151 7.79529 22.33399 -0.050374 -0.027845 0.048426 1.60076 6.09755 20.41450 -0.005729 -0.128984 -0.031681 1.73463 1.72410 21.41510 -0.037817 0.100936 0.098284 5.20599 1.14726 20.41450 -0.005729 -0.128984 -0.031681 5.33987 6.67439 21.41510 -0.037817 0.100936 0.098284 2.41559 5.02384 23.62437 -0.130424 0.038190 -0.054334 2.39188 2.72072 19.00635 0.043065 0.059330 -0.018663 6.02083 0.07354 23.62437 -0.130424 0.038190 -0.054334 5.99711 7.67102 19.00635 0.043065 0.059330 -0.018663 0.34560 0.17166 23.57548 0.062233 0.000257 -0.113363 0.40503 7.71072 18.86968 -0.052100 0.095854 0.169751 3.95084 5.12195 23.57548 0.062233 0.000257 -0.113363 4.01026 2.76043 18.86968 -0.052100 0.095854 0.169751 ----------------------------------------------------------------------------------- total drift: 0.003273 -0.001825 -0.001023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4891571553 eV energy without entropy= -502.4471704868 energy(sigma->0) = -502.46816382 d Force = 0.3691048E-01[-0.913E-03, 0.747E-01] d Energy = 0.3725236E-01-0.342E-03 d Force =-0.1307195E+01[-0.258E+00,-0.236E+01] d Ewald =-0.1304247E+01-0.295E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1765156E-01 (-0.6438085E+00) number of electron 320.0000001 magnetization augmentation part 24.2686359 magnetization free energy = -0.497456831610E+03 energy without entropy= -0.497413718669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1538242E-01 (-0.1377716E-01) number of electron 320.0000000 magnetization augmentation part 24.3120910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5057 0.5057 free energy = -0.497472214027E+03 energy without entropy= -0.497444928639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2792921E-01 (-0.1151778E-02) number of electron 320.0000001 magnetization augmentation part 24.1143174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5285 0.9879 0.0692 free energy = -0.497500143236E+03 energy without entropy= -0.497435170911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3121701E-01 (-0.6055267E-02) number of electron 320.0000001 magnetization augmentation part 24.2979223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 1.3055 0.9432 0.0638 free energy = -0.497468926228E+03 energy without entropy= -0.497437443956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1294816E-01 (-0.8053667E-02) number of electron 320.0000001 magnetization augmentation part 24.2698475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7774 1.9307 0.9841 0.0636 0.1311 free energy = -0.497481874392E+03 energy without entropy= -0.497445736022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1449786E-01 (-0.1384045E-02) number of electron 320.0000001 magnetization augmentation part 24.2746893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8613 2.2887 0.9090 0.9090 0.0636 0.1359 free energy = -0.497467376535E+03 energy without entropy= -0.497426753481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1885100E-04 (-0.1442533E-03) number of electron 320.0000001 magnetization augmentation part 24.2724224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 2.3982 1.0192 1.0192 0.8365 0.0636 0.1366 free energy = -0.497467395386E+03 energy without entropy= -0.497425631927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2253875E-04 (-0.9479954E-04) number of electron 320.0000001 magnetization augmentation part 24.2754799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 2.4908 1.1311 1.1311 0.8792 0.8792 0.0636 0.1367 free energy = -0.497467417925E+03 energy without entropy= -0.497426786702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7743740E-05 (-0.1332483E-03) number of electron 320.0000001 magnetization augmentation part 24.2706185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 2.5622 1.6664 1.0192 1.0192 0.8225 0.8225 0.0636 0.1367 free energy = -0.497467425668E+03 energy without entropy= -0.497425040643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1638142E-04 (-0.1432141E-03) number of electron 320.0000001 magnetization augmentation part 24.2747968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 2.4178 2.0272 0.9960 0.9960 0.9676 0.9676 0.5287 0.0636 0.1367 free energy = -0.497467409287E+03 energy without entropy= -0.497426462794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4366766E-04 (-0.2221001E-04) number of electron 320.0000001 magnetization augmentation part 24.2728484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 2.4653 1.9332 1.1235 1.1235 0.9680 0.9680 0.0636 0.1367 0.7008 0.5288 free energy = -0.497467365619E+03 energy without entropy= -0.497425684250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4811845E-06 (-0.3792922E-06) number of electron 320.0000001 magnetization augmentation part 24.2728484 magnetization free energy = -0.497467366100E+03 energy without entropy= -0.497425625821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3398 2 -41.3398 3 -44.4426 4 -44.4426 5 -99.3427 6 -96.2140 7 -99.3427 8 -96.2137 9 -79.1959 10 -75.9638 11 -79.1959 12 -75.9640 13 -79.2413 14 -75.7074 15 -79.2413 16 -75.7071 17 -78.6835 18 -76.3306 19 -78.6835 20 -76.3307 21 -78.9278 22 -76.1827 23 -78.9278 24 -76.1824 25 -78.1443 26 -77.0184 27 -78.1443 28 -77.0184 29 -78.2215 30 -76.5587 31 -78.2215 32 -76.5587 33 -77.4048 34 -77.3460 35 -77.4047 36 -77.3461 37 -80.0744 38 -81.4860 39 -80.0744 40 -81.4860 41 -80.0916 42 -80.9623 43 -80.0916 44 -80.9623 45 -81.6053 46 -79.4852 47 -81.6053 48 -79.4852 49 -42.0813 50 -39.9588 51 -42.0813 52 -39.9588 53 -41.8464 54 -40.1374 55 -41.8464 56 -40.1374 57 -41.8753 58 -39.7032 59 -41.8754 60 -39.7032 61 -41.9692 62 -39.9550 63 -41.9692 64 -39.9549 65 -41.2599 66 -39.8886 67 -41.2599 68 -39.8887 69 -40.2556 70 -41.1053 71 -40.2556 72 -41.1054 73 -42.7887 74 -45.1726 75 -42.7887 76 -45.1726 77 -42.9581 78 -45.3299 79 -42.9580 80 -45.3299 81 -42.7313 82 -44.9846 83 -42.7313 84 -44.9846 85 -43.8793 86 -43.7577 87 -43.8793 88 -43.7577 89 -45.3879 90 -42.7921 91 -45.3879 92 -42.7921 93 -45.3374 94 -42.6222 95 -45.3374 96 -42.6222 E-fermi : -2.0880 XC(G=0): -4.3797 alpha+bet : -3.1374 Fermi energy: -2.0880367711 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7476 2.00000 2 -27.7328 2.00000 3 -26.3226 2.00000 4 -26.2904 2.00000 5 -26.1149 2.00000 6 -26.0896 2.00000 7 -25.5787 2.00000 8 -25.5721 2.00000 9 -24.8061 2.00000 10 -24.7252 2.00000 11 -24.6863 2.00000 12 -24.6723 2.00000 13 -24.5852 2.00000 14 -24.5810 2.00000 15 -24.1050 2.00000 16 -24.0962 2.00000 17 -23.6715 2.00000 18 -23.6533 2.00000 19 -23.5324 2.00000 20 -23.5005 2.00000 21 -23.4760 2.00000 22 -23.3920 2.00000 23 -22.9818 2.00000 24 -22.9264 2.00000 25 -22.8445 2.00000 26 -22.8304 2.00000 27 -22.1307 2.00000 28 -22.1169 2.00000 29 -21.8797 2.00000 30 -21.8761 2.00000 31 -21.6130 2.00000 32 -21.5304 2.00000 33 -21.2378 2.00000 34 -21.1550 2.00000 35 -20.5438 2.00000 36 -20.5401 2.00000 37 -20.4978 2.00000 38 -20.4764 2.00000 39 -20.3735 2.00000 40 -20.2582 2.00000 41 -14.3187 2.00000 42 -14.2675 2.00000 43 -14.1416 2.00000 44 -13.9765 2.00000 45 -13.9598 2.00000 46 -13.8156 2.00000 47 -13.3265 2.00000 48 -13.3192 2.00000 49 -12.9736 2.00000 50 -12.7567 2.00000 51 -12.6198 2.00000 52 -12.4179 2.00000 53 -12.2551 2.00000 54 -12.1018 2.00000 55 -11.5911 2.00000 56 -11.4125 2.00000 57 -11.2274 2.00000 58 -11.2037 2.00000 59 -11.0807 2.00000 60 -11.0298 2.00000 61 -10.8921 2.00000 62 -10.8816 2.00000 63 -10.8328 2.00000 64 -10.7788 2.00000 65 -10.7162 2.00000 66 -10.5911 2.00000 67 -10.5854 2.00000 68 -10.4241 2.00000 69 -10.3207 2.00000 70 -10.2773 2.00000 71 -10.0586 2.00000 72 -10.0321 2.00000 73 -9.9792 2.00000 74 -9.9017 2.00000 75 -9.8429 2.00000 76 -9.8148 2.00000 77 -9.5846 2.00000 78 -9.5198 2.00000 79 -9.5080 2.00000 80 -9.4595 2.00000 81 -9.4442 2.00000 82 -9.3439 2.00000 83 -9.1108 2.00000 84 -9.0807 2.00000 85 -9.0460 2.00000 86 -8.7311 2.00000 87 -8.7123 2.00000 88 -8.6842 2.00000 89 -8.3410 2.00000 90 -8.3408 2.00000 91 -8.1629 2.00000 92 -8.1151 2.00000 93 -8.1086 2.00000 94 -8.0627 2.00000 95 -8.0261 2.00000 96 -7.9971 2.00000 97 -7.8610 2.00000 98 -7.7880 2.00000 99 -7.7836 2.00000 100 -7.7079 2.00000 101 -7.5920 2.00000 102 -7.5246 2.00000 103 -7.5127 2.00000 104 -7.4496 2.00000 105 -7.4285 2.00000 106 -7.3873 2.00000 107 -7.3409 2.00000 108 -7.2736 2.00000 109 -7.1999 2.00000 110 -7.1357 2.00000 111 -7.0537 2.00000 112 -7.0500 2.00000 113 -7.0337 2.00000 114 -7.0037 2.00000 115 -6.9105 2.00000 116 -6.8686 2.00000 117 -6.8078 2.00000 118 -6.7977 2.00000 119 -6.6713 2.00000 120 -6.6068 2.00000 121 -6.4913 2.00000 122 -6.4651 2.00000 123 -6.4266 2.00000 124 -6.3967 2.00000 125 -6.2213 2.00000 126 -6.0531 2.00000 127 -5.5273 2.00000 128 -5.4852 2.00000 129 -5.3835 2.00000 130 -5.3477 2.00000 131 -5.3168 2.00000 132 -5.2555 2.00000 133 -5.2053 2.00000 134 -5.1817 2.00000 135 -5.0687 2.00000 136 -5.0312 2.00000 137 -4.9161 2.00000 138 -4.7825 2.00000 139 -4.7324 2.00000 140 -4.6029 2.00000 141 -4.5646 2.00000 142 -4.4899 2.00000 143 -4.4417 2.00000 144 -4.3304 2.00000 145 -4.2676 2.00000 146 -4.1704 2.00000 147 -4.1123 2.00000 148 -4.0608 2.00000 149 -3.9816 2.00000 150 -3.9758 2.00000 151 -3.8926 2.00000 152 -3.8925 2.00000 153 -3.4727 2.00000 154 -3.4080 2.00000 155 -2.6100 2.00000 156 -2.5237 2.00000 157 -2.4382 2.00000 158 -2.3747 2.00000 159 -2.3102 2.00000 160 -2.1337 1.80368 161 -2.1126 1.51223 162 -1.2232 0.00000 163 -0.8477 0.00000 164 -0.2636 0.00000 165 0.2891 0.00000 166 0.6021 0.00000 167 0.9334 0.00000 168 1.2307 0.00000 169 1.2639 0.00000 170 1.4871 0.00000 171 1.5504 0.00000 172 1.9954 0.00000 173 2.2176 0.00000 174 2.3910 0.00000 175 2.4254 0.00000 176 2.5368 0.00000 177 2.6572 0.00000 178 2.8239 0.00000 179 3.0054 0.00000 180 3.0085 0.00000 181 3.1404 0.00000 182 3.1818 0.00000 183 3.2906 0.00000 184 3.4501 0.00000 185 3.5829 0.00000 186 3.6634 0.00000 187 3.7012 0.00000 188 3.7525 0.00000 189 3.9180 0.00000 190 3.9310 0.00000 191 3.9910 0.00000 192 4.0663 0.00000 193 4.0921 0.00000 194 4.1295 0.00000 195 4.2694 0.00000 196 4.3156 0.00000 197 4.3638 0.00000 198 4.3671 0.00000 199 4.4573 0.00000 200 4.4692 0.00000 201 4.6118 0.00000 202 4.6979 0.00000 203 4.8001 0.00000 204 4.9418 0.00000 205 4.9673 0.00000 206 5.0315 0.00000 207 5.0421 0.00000 208 5.1697 0.00000 209 5.2535 0.00000 210 5.2537 0.00000 211 5.3532 0.00000 212 5.4195 0.00000 213 5.4838 0.00000 214 5.5086 0.00000 215 5.5849 0.00000 216 5.5853 0.00000 217 5.6842 0.00000 218 5.7044 0.00000 219 5.7317 0.00000 220 5.7724 0.00000 221 5.8404 0.00000 222 5.8631 0.00000 223 6.0169 0.00000 224 6.0423 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7416 2.00000 2 -27.7342 2.00000 3 -26.3143 2.00000 4 -26.2982 2.00000 5 -26.1078 2.00000 6 -26.0952 2.00000 7 -25.5789 2.00000 8 -25.5756 2.00000 9 -24.7664 2.00000 10 -24.7172 2.00000 11 -24.6825 2.00000 12 -24.6755 2.00000 13 -24.6230 2.00000 14 -24.6190 2.00000 15 -24.1514 2.00000 16 -24.1482 2.00000 17 -23.6481 2.00000 18 -23.6379 2.00000 19 -23.5159 2.00000 20 -23.5025 2.00000 21 -23.3988 2.00000 22 -23.3646 2.00000 23 -22.9977 2.00000 24 -22.9724 2.00000 25 -22.8178 2.00000 26 -22.8069 2.00000 27 -22.1246 2.00000 28 -22.1171 2.00000 29 -21.8941 2.00000 30 -21.8914 2.00000 31 -21.5808 2.00000 32 -21.5378 2.00000 33 -21.2181 2.00000 34 -21.1797 2.00000 35 -20.5344 2.00000 36 -20.5303 2.00000 37 -20.5144 2.00000 38 -20.4965 2.00000 39 -20.3335 2.00000 40 -20.2779 2.00000 41 -14.2970 2.00000 42 -14.2542 2.00000 43 -14.1762 2.00000 44 -14.0741 2.00000 45 -13.9665 2.00000 46 -13.9628 2.00000 47 -13.3354 2.00000 48 -13.3299 2.00000 49 -12.9447 2.00000 50 -12.8213 2.00000 51 -12.6186 2.00000 52 -12.4941 2.00000 53 -12.1977 2.00000 54 -11.8885 2.00000 55 -11.5299 2.00000 56 -11.4125 2.00000 57 -11.3154 2.00000 58 -11.3056 2.00000 59 -11.0357 2.00000 60 -10.9872 2.00000 61 -10.8332 2.00000 62 -10.8120 2.00000 63 -10.7774 2.00000 64 -10.6985 2.00000 65 -10.6211 2.00000 66 -10.6009 2.00000 67 -10.5098 2.00000 68 -10.4737 2.00000 69 -10.3155 2.00000 70 -10.3143 2.00000 71 -10.0933 2.00000 72 -10.0099 2.00000 73 -9.8904 2.00000 74 -9.8567 2.00000 75 -9.7892 2.00000 76 -9.7523 2.00000 77 -9.6537 2.00000 78 -9.6339 2.00000 79 -9.4953 2.00000 80 -9.4416 2.00000 81 -9.4074 2.00000 82 -9.3032 2.00000 83 -9.1109 2.00000 84 -9.0746 2.00000 85 -9.0643 2.00000 86 -8.8774 2.00000 87 -8.7072 2.00000 88 -8.6915 2.00000 89 -8.3842 2.00000 90 -8.3555 2.00000 91 -8.1414 2.00000 92 -8.1033 2.00000 93 -8.0773 2.00000 94 -8.0680 2.00000 95 -8.0372 2.00000 96 -7.9362 2.00000 97 -7.9216 2.00000 98 -7.8304 2.00000 99 -7.7894 2.00000 100 -7.7501 2.00000 101 -7.6738 2.00000 102 -7.5786 2.00000 103 -7.4892 2.00000 104 -7.4509 2.00000 105 -7.4301 2.00000 106 -7.3919 2.00000 107 -7.3044 2.00000 108 -7.2441 2.00000 109 -7.1745 2.00000 110 -7.1413 2.00000 111 -7.1041 2.00000 112 -7.0765 2.00000 113 -7.0110 2.00000 114 -6.9955 2.00000 115 -6.9532 2.00000 116 -6.9043 2.00000 117 -6.7693 2.00000 118 -6.7339 2.00000 119 -6.6346 2.00000 120 -6.6049 2.00000 121 -6.4904 2.00000 122 -6.4745 2.00000 123 -6.4310 2.00000 124 -6.4080 2.00000 125 -6.1620 2.00000 126 -6.0605 2.00000 127 -5.6282 2.00000 128 -5.6148 2.00000 129 -5.4600 2.00000 130 -5.4320 2.00000 131 -5.2880 2.00000 132 -5.2592 2.00000 133 -5.2501 2.00000 134 -5.2102 2.00000 135 -5.0435 2.00000 136 -4.9815 2.00000 137 -4.8739 2.00000 138 -4.8582 2.00000 139 -4.7394 2.00000 140 -4.6815 2.00000 141 -4.5401 2.00000 142 -4.4798 2.00000 143 -4.3735 2.00000 144 -4.3549 2.00000 145 -4.2265 2.00000 146 -4.1855 2.00000 147 -4.1046 2.00000 148 -4.0832 2.00000 149 -3.9674 2.00000 150 -3.9547 2.00000 151 -3.8980 2.00000 152 -3.8938 2.00000 153 -3.4575 2.00000 154 -3.4220 2.00000 155 -2.5865 2.00000 156 -2.5432 2.00000 157 -2.3528 2.00000 158 -2.3215 2.00000 159 -2.1344 1.80995 160 -2.1235 1.68392 161 -2.0581 0.39785 162 -1.1681 0.00000 163 -0.8265 0.00000 164 -0.3050 0.00000 165 -0.2051 0.00000 166 0.4420 0.00000 167 0.5875 0.00000 168 1.1573 0.00000 169 1.4866 0.00000 170 1.7154 0.00000 171 1.9474 0.00000 172 1.9925 0.00000 173 2.3508 0.00000 174 2.5087 0.00000 175 2.5644 0.00000 176 2.7381 0.00000 177 2.8270 0.00000 178 2.8520 0.00000 179 2.9938 0.00000 180 3.0928 0.00000 181 3.1653 0.00000 182 3.1807 0.00000 183 3.4812 0.00000 184 3.5140 0.00000 185 3.5989 0.00000 186 3.6398 0.00000 187 3.7072 0.00000 188 3.7507 0.00000 189 3.8716 0.00000 190 3.8963 0.00000 191 3.9759 0.00000 192 3.9992 0.00000 193 4.0959 0.00000 194 4.1076 0.00000 195 4.1560 0.00000 196 4.2661 0.00000 197 4.3631 0.00000 198 4.4282 0.00000 199 4.4822 0.00000 200 4.5669 0.00000 201 4.5808 0.00000 202 4.6356 0.00000 203 4.6719 0.00000 204 4.7370 0.00000 205 4.8254 0.00000 206 4.8494 0.00000 207 4.9810 0.00000 208 5.0958 0.00000 209 5.1716 0.00000 210 5.1754 0.00000 211 5.3273 0.00000 212 5.3406 0.00000 213 5.4191 0.00000 214 5.4254 0.00000 215 5.5220 0.00000 216 5.5972 0.00000 217 5.6099 0.00000 218 5.6306 0.00000 219 5.7250 0.00000 220 5.7583 0.00000 221 5.8560 0.00000 222 5.8562 0.00000 223 5.9476 0.00000 224 6.0757 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7402 2.00000 2 -27.7402 2.00000 3 -26.3075 2.00000 4 -26.3075 2.00000 5 -26.1013 2.00000 6 -26.1013 2.00000 7 -25.5755 2.00000 8 -25.5755 2.00000 9 -24.7655 2.00000 10 -24.7655 2.00000 11 -24.6794 2.00000 12 -24.6793 2.00000 13 -24.5836 2.00000 14 -24.5836 2.00000 15 -24.1010 2.00000 16 -24.1010 2.00000 17 -23.6569 2.00000 18 -23.6569 2.00000 19 -23.5463 2.00000 20 -23.5463 2.00000 21 -23.4061 2.00000 22 -23.4061 2.00000 23 -22.9562 2.00000 24 -22.9562 2.00000 25 -22.8381 2.00000 26 -22.8381 2.00000 27 -22.1242 2.00000 28 -22.1242 2.00000 29 -21.8783 2.00000 30 -21.8783 2.00000 31 -21.5704 2.00000 32 -21.5704 2.00000 33 -21.2000 2.00000 34 -21.2000 2.00000 35 -20.5411 2.00000 36 -20.5409 2.00000 37 -20.4888 2.00000 38 -20.4886 2.00000 39 -20.3119 2.00000 40 -20.3119 2.00000 41 -14.2813 2.00000 42 -14.2813 2.00000 43 -14.0228 2.00000 44 -14.0228 2.00000 45 -13.9665 2.00000 46 -13.9665 2.00000 47 -13.3192 2.00000 48 -13.3192 2.00000 49 -12.8224 2.00000 50 -12.8224 2.00000 51 -12.4900 2.00000 52 -12.4900 2.00000 53 -12.2573 2.00000 54 -12.2573 2.00000 55 -11.4399 2.00000 56 -11.4399 2.00000 57 -11.2233 2.00000 58 -11.2233 2.00000 59 -11.1058 2.00000 60 -11.1058 2.00000 61 -10.8792 2.00000 62 -10.8792 2.00000 63 -10.7563 2.00000 64 -10.7562 2.00000 65 -10.6841 2.00000 66 -10.6841 2.00000 67 -10.4473 2.00000 68 -10.4473 2.00000 69 -10.3145 2.00000 70 -10.3145 2.00000 71 -10.1852 2.00000 72 -10.1852 2.00000 73 -9.9405 2.00000 74 -9.9405 2.00000 75 -9.6314 2.00000 76 -9.6314 2.00000 77 -9.6079 2.00000 78 -9.6079 2.00000 79 -9.5157 2.00000 80 -9.5157 2.00000 81 -9.3890 2.00000 82 -9.3890 2.00000 83 -9.0781 2.00000 84 -9.0781 2.00000 85 -8.9911 2.00000 86 -8.9911 2.00000 87 -8.7021 2.00000 88 -8.7021 2.00000 89 -8.3285 2.00000 90 -8.3285 2.00000 91 -8.0793 2.00000 92 -8.0793 2.00000 93 -8.0115 2.00000 94 -8.0115 2.00000 95 -7.9564 2.00000 96 -7.9564 2.00000 97 -7.8519 2.00000 98 -7.8519 2.00000 99 -7.7527 2.00000 100 -7.7527 2.00000 101 -7.6213 2.00000 102 -7.6213 2.00000 103 -7.4755 2.00000 104 -7.4755 2.00000 105 -7.4155 2.00000 106 -7.4155 2.00000 107 -7.2847 2.00000 108 -7.2847 2.00000 109 -7.2288 2.00000 110 -7.2288 2.00000 111 -7.0875 2.00000 112 -7.0875 2.00000 113 -7.0495 2.00000 114 -7.0495 2.00000 115 -6.8770 2.00000 116 -6.8769 2.00000 117 -6.7542 2.00000 118 -6.7542 2.00000 119 -6.6561 2.00000 120 -6.6560 2.00000 121 -6.4662 2.00000 122 -6.4662 2.00000 123 -6.3793 2.00000 124 -6.3792 2.00000 125 -6.1521 2.00000 126 -6.1521 2.00000 127 -5.5079 2.00000 128 -5.5079 2.00000 129 -5.3725 2.00000 130 -5.3725 2.00000 131 -5.2765 2.00000 132 -5.2765 2.00000 133 -5.1925 2.00000 134 -5.1925 2.00000 135 -5.0871 2.00000 136 -5.0871 2.00000 137 -4.7759 2.00000 138 -4.7759 2.00000 139 -4.6592 2.00000 140 -4.6591 2.00000 141 -4.5526 2.00000 142 -4.5525 2.00000 143 -4.4237 2.00000 144 -4.4237 2.00000 145 -4.2093 2.00000 146 -4.2093 2.00000 147 -4.0879 2.00000 148 -4.0878 2.00000 149 -3.9620 2.00000 150 -3.9619 2.00000 151 -3.9057 2.00000 152 -3.9056 2.00000 153 -3.4405 2.00000 154 -3.4405 2.00000 155 -2.5634 2.00000 156 -2.5633 2.00000 157 -2.3425 2.00000 158 -2.3424 2.00000 159 -2.1255 1.71117 160 -2.1254 1.70900 161 -2.0466 0.24108 162 -2.0466 0.24107 163 -0.1837 0.00000 164 -0.1837 0.00000 165 0.5665 0.00000 166 0.5665 0.00000 167 0.9084 0.00000 168 0.9084 0.00000 169 1.1832 0.00000 170 1.1832 0.00000 171 1.5510 0.00000 172 1.5510 0.00000 173 2.3723 0.00000 174 2.3723 0.00000 175 2.5199 0.00000 176 2.5199 0.00000 177 2.9140 0.00000 178 2.9140 0.00000 179 3.1703 0.00000 180 3.1703 0.00000 181 3.2699 0.00000 182 3.2699 0.00000 183 3.3633 0.00000 184 3.3633 0.00000 185 3.6142 0.00000 186 3.6142 0.00000 187 3.7218 0.00000 188 3.7219 0.00000 189 3.8505 0.00000 190 3.8505 0.00000 191 3.9576 0.00000 192 3.9576 0.00000 193 4.1183 0.00000 194 4.1183 0.00000 195 4.2322 0.00000 196 4.2322 0.00000 197 4.4526 0.00000 198 4.4526 0.00000 199 4.4910 0.00000 200 4.4911 0.00000 201 4.6676 0.00000 202 4.6676 0.00000 203 4.8373 0.00000 204 4.8373 0.00000 205 4.9363 0.00000 206 4.9363 0.00000 207 5.1173 0.00000 208 5.1174 0.00000 209 5.1916 0.00000 210 5.1917 0.00000 211 5.3548 0.00000 212 5.3548 0.00000 213 5.3986 0.00000 214 5.3987 0.00000 215 5.4565 0.00000 216 5.4566 0.00000 217 5.5714 0.00000 218 5.5714 0.00000 219 5.7678 0.00000 220 5.7678 0.00000 221 5.8316 0.00000 222 5.8317 0.00000 223 5.9063 0.00000 224 5.9063 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7403 2.00000 2 -27.7354 2.00000 3 -26.3127 2.00000 4 -26.2995 2.00000 5 -26.1115 2.00000 6 -26.0918 2.00000 7 -25.5784 2.00000 8 -25.5765 2.00000 9 -24.7535 2.00000 10 -24.7365 2.00000 11 -24.6791 2.00000 12 -24.6789 2.00000 13 -24.6389 2.00000 14 -24.5919 2.00000 15 -24.1668 2.00000 16 -24.1364 2.00000 17 -23.6524 2.00000 18 -23.6314 2.00000 19 -23.5455 2.00000 20 -23.4819 2.00000 21 -23.3950 2.00000 22 -23.3611 2.00000 23 -22.9920 2.00000 24 -22.9787 2.00000 25 -22.8162 2.00000 26 -22.8091 2.00000 27 -22.1239 2.00000 28 -22.1174 2.00000 29 -21.9025 2.00000 30 -21.8869 2.00000 31 -21.5696 2.00000 32 -21.5406 2.00000 33 -21.2313 2.00000 34 -21.1714 2.00000 35 -20.5383 2.00000 36 -20.5274 2.00000 37 -20.5178 2.00000 38 -20.4906 2.00000 39 -20.3384 2.00000 40 -20.2742 2.00000 41 -14.3026 2.00000 42 -14.2558 2.00000 43 -14.1864 2.00000 44 -14.0597 2.00000 45 -13.9706 2.00000 46 -13.9552 2.00000 47 -13.3413 2.00000 48 -13.3224 2.00000 49 -12.9005 2.00000 50 -12.8507 2.00000 51 -12.5806 2.00000 52 -12.5753 2.00000 53 -12.1870 2.00000 54 -11.8875 2.00000 55 -11.4406 2.00000 56 -11.3945 2.00000 57 -11.2985 2.00000 58 -11.2422 2.00000 59 -11.1994 2.00000 60 -11.0770 2.00000 61 -10.8612 2.00000 62 -10.7925 2.00000 63 -10.7823 2.00000 64 -10.7333 2.00000 65 -10.6551 2.00000 66 -10.5188 2.00000 67 -10.4957 2.00000 68 -10.3778 2.00000 69 -10.3566 2.00000 70 -10.2295 2.00000 71 -10.1611 2.00000 72 -10.0444 2.00000 73 -9.9001 2.00000 74 -9.8935 2.00000 75 -9.7595 2.00000 76 -9.6943 2.00000 77 -9.6335 2.00000 78 -9.5800 2.00000 79 -9.4845 2.00000 80 -9.4418 2.00000 81 -9.3618 2.00000 82 -9.3181 2.00000 83 -9.1365 2.00000 84 -9.1078 2.00000 85 -9.1002 2.00000 86 -9.0275 2.00000 87 -8.7263 2.00000 88 -8.6735 2.00000 89 -8.3837 2.00000 90 -8.3277 2.00000 91 -8.1146 2.00000 92 -8.0697 2.00000 93 -8.0604 2.00000 94 -8.0087 2.00000 95 -7.9678 2.00000 96 -7.9434 2.00000 97 -7.8549 2.00000 98 -7.8542 2.00000 99 -7.8025 2.00000 100 -7.7930 2.00000 101 -7.5976 2.00000 102 -7.5594 2.00000 103 -7.5581 2.00000 104 -7.5407 2.00000 105 -7.3842 2.00000 106 -7.3722 2.00000 107 -7.2967 2.00000 108 -7.2377 2.00000 109 -7.1965 2.00000 110 -7.1844 2.00000 111 -7.1287 2.00000 112 -7.0922 2.00000 113 -7.0311 2.00000 114 -7.0239 2.00000 115 -6.9568 2.00000 116 -6.9267 2.00000 117 -6.7497 2.00000 118 -6.7134 2.00000 119 -6.6891 2.00000 120 -6.6413 2.00000 121 -6.4807 2.00000 122 -6.4771 2.00000 123 -6.3502 2.00000 124 -6.3290 2.00000 125 -6.1568 2.00000 126 -6.1367 2.00000 127 -5.6279 2.00000 128 -5.6172 2.00000 129 -5.4476 2.00000 130 -5.4230 2.00000 131 -5.2993 2.00000 132 -5.2629 2.00000 133 -5.2577 2.00000 134 -5.1813 2.00000 135 -5.0289 2.00000 136 -4.9973 2.00000 137 -4.8872 2.00000 138 -4.8474 2.00000 139 -4.7612 2.00000 140 -4.6256 2.00000 141 -4.5228 2.00000 142 -4.5064 2.00000 143 -4.4065 2.00000 144 -4.3599 2.00000 145 -4.2017 2.00000 146 -4.2015 2.00000 147 -4.0998 2.00000 148 -4.0728 2.00000 149 -3.9794 2.00000 150 -3.9511 2.00000 151 -3.9022 2.00000 152 -3.8991 2.00000 153 -3.4627 2.00000 154 -3.4133 2.00000 155 -2.5974 2.00000 156 -2.5433 2.00000 157 -2.3422 2.00000 158 -2.3208 2.00000 159 -2.1330 1.79641 160 -2.1249 1.70276 161 -1.7152 0.00000 162 -1.6869 0.00000 163 -0.7522 0.00000 164 -0.6632 0.00000 165 0.3151 0.00000 166 0.3889 0.00000 167 1.1229 0.00000 168 1.1270 0.00000 169 1.6228 0.00000 170 1.7098 0.00000 171 1.8299 0.00000 172 1.8365 0.00000 173 2.1209 0.00000 174 2.2080 0.00000 175 2.4797 0.00000 176 2.6007 0.00000 177 2.6975 0.00000 178 2.7727 0.00000 179 2.9157 0.00000 180 2.9920 0.00000 181 3.3070 0.00000 182 3.3560 0.00000 183 3.4292 0.00000 184 3.4695 0.00000 185 3.6003 0.00000 186 3.6849 0.00000 187 3.7905 0.00000 188 3.8014 0.00000 189 3.8304 0.00000 190 3.8798 0.00000 191 3.9650 0.00000 192 3.9784 0.00000 193 4.0920 0.00000 194 4.1483 0.00000 195 4.2904 0.00000 196 4.3809 0.00000 197 4.3950 0.00000 198 4.4583 0.00000 199 4.5662 0.00000 200 4.5794 0.00000 201 4.6184 0.00000 202 4.7257 0.00000 203 4.7919 0.00000 204 4.8012 0.00000 205 4.8681 0.00000 206 4.9394 0.00000 207 5.0568 0.00000 208 5.0714 0.00000 209 5.1532 0.00000 210 5.2582 0.00000 211 5.3108 0.00000 212 5.3577 0.00000 213 5.4021 0.00000 214 5.4307 0.00000 215 5.5196 0.00000 216 5.5704 0.00000 217 5.5833 0.00000 218 5.6469 0.00000 219 5.7042 0.00000 220 5.7480 0.00000 221 5.8005 0.00000 222 5.8255 0.00000 223 5.9158 0.00000 224 5.9800 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.674 0.000 0.001 -0.001 0.001 0.004 -0.003 9.674 30.920 0.001 0.007 -0.005 0.002 0.015 -0.009 0.000 0.001 6.927 0.001 -0.000 10.356 0.002 -0.001 0.001 0.007 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.005 -0.000 0.001 6.927 -0.001 0.001 10.355 0.001 0.002 10.356 0.002 -0.001 14.565 0.003 -0.001 0.004 0.015 0.002 10.357 0.001 0.003 14.567 0.002 -0.003 -0.009 -0.001 0.001 10.355 -0.001 0.002 14.564 -0.000 -0.001 -0.002 0.000 0.001 -0.003 0.000 0.002 0.001 0.002 0.004 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.005 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.004 0.007 -0.000 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.008 -0.023 0.010 0.001 0.003 -0.002 0.004 -0.000 -0.010 -0.009 0.007 -0.042 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.008 0.000 0.102 -0.001 0.002 -0.011 0.000 -0.000 -0.001 0.003 0.002 -0.002 -0.002 -0.023 0.000 -0.001 0.098 -0.005 0.000 -0.011 0.001 -0.002 0.000 0.005 0.008 -0.010 0.010 -0.001 0.002 -0.005 0.110 -0.000 0.001 -0.012 -0.004 -0.002 0.003 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.013 -0.000 -0.000 0.003 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.013 -0.010 0.000 0.002 0.005 0.003 -0.000 -0.000 -0.000 0.003 0.003 0.017 -0.011 0.010 -0.009 0.001 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.003 0.007 -0.000 -0.002 -0.010 0.003 0.000 0.001 -0.000 0.013 0.013 0.010 -0.003 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289496 Edisp (eV): -5.05041 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78561.41781 78180.24830-84855.21203 -95.36558 759.43871 259.19401 Hartree 83243.15830 83371.15581-77410.72863 -92.98082 422.84911 177.68043 E(xc) -1467.62488 -1471.15593 -1472.02017 -0.14540 1.92496 0.48640 Local ************************157932.10373 196.83508 -1111.51312 -421.90660 n-local -843.54135 -841.98270 -850.33856 1.22034 3.88373 0.02188 augment 202.24474 215.28231 218.10934 -0.63453 -4.63349 -0.92643 Kinetic 5995.74731 6179.67390 6227.82214 -9.80397 -70.05900 -11.88983 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.34105 -6.93764 -5.98934 -0.01510 0.18596 0.04528 ------------------------------------------------------------------------------------- Total 1.66533 -0.51037 -3.51487 -0.88996 2.07687 2.70514 in kB 1.43751 -0.44055 -3.03405 -0.76822 1.79276 2.33508 external pressure = -0.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.428E+01 -.365E+01 0.147E+03 -.383E+01 0.348E+01 -.148E+03 -.370E+00 0.266E+00 0.746E+00 0.142E-03 -.955E-03 -.515E-03 0.428E+01 -.365E+01 0.147E+03 -.383E+01 0.348E+01 -.148E+03 -.370E+00 0.266E+00 0.746E+00 -.283E-03 0.906E-03 -.195E-03 0.174E+01 -.551E+01 -.273E+03 -.182E+01 0.553E+01 0.271E+03 0.182E+00 0.842E-01 0.171E+01 -.541E-04 -.467E-04 0.332E-03 0.174E+01 -.551E+01 -.273E+03 -.182E+01 0.553E+01 0.271E+03 0.182E+00 0.842E-01 0.171E+01 -.583E-04 -.769E-05 0.353E-03 0.847E+01 -.154E+02 -.262E+03 -.980E+01 0.163E+02 0.258E+03 0.139E+01 -.950E+00 0.437E+01 0.718E-04 -.291E-04 0.248E-02 0.863E+01 0.961E+01 0.100E+04 -.958E+01 -.105E+02 -.101E+04 0.897E+00 0.100E+01 0.568E+01 -.859E-03 -.130E-02 0.232E-02 0.847E+01 -.154E+02 -.262E+03 -.980E+01 0.163E+02 0.258E+03 0.139E+01 -.950E+00 0.437E+01 0.179E-03 0.345E-03 0.298E-02 0.863E+01 0.961E+01 0.100E+04 -.958E+01 -.105E+02 -.101E+04 0.897E+00 0.100E+01 0.568E+01 0.637E-03 0.120E-02 -.842E-02 -.155E+03 0.115E+03 -.330E+03 0.185E+03 -.137E+03 0.333E+03 -.303E+02 0.222E+02 -.287E+01 -.129E-03 0.438E-03 0.299E-02 0.202E+03 -.181E+03 0.111E+04 -.232E+03 0.214E+03 -.112E+04 0.301E+02 -.330E+02 0.137E+02 0.648E-02 -.846E-02 -.348E-02 -.155E+03 0.115E+03 -.330E+03 0.185E+03 -.137E+03 0.333E+03 -.303E+02 0.222E+02 -.287E+01 -.103E-03 0.435E-03 0.251E-02 0.202E+03 -.181E+03 0.111E+04 -.232E+03 0.214E+03 -.112E+04 0.301E+02 -.330E+02 0.137E+02 -.302E-02 0.500E-02 -.331E-02 0.159E+02 -.124E+03 -.701E+03 -.193E+02 0.145E+03 0.730E+03 0.338E+01 -.208E+02 -.293E+02 0.359E-03 0.285E-03 0.143E-02 0.152E+00 0.212E+03 0.128E+04 0.485E+00 -.249E+03 -.132E+04 -.675E+00 0.366E+02 0.385E+02 -.235E-04 -.644E-02 -.416E-02 0.159E+02 -.124E+03 -.701E+03 -.193E+02 0.145E+03 0.730E+03 0.338E+01 -.208E+02 -.293E+02 0.402E-03 0.570E-03 0.152E-02 0.152E+00 0.212E+03 0.128E+04 0.485E+00 -.249E+03 -.132E+04 -.675E+00 0.366E+02 0.385E+02 0.748E-04 0.815E-02 0.323E-02 -.365E+02 -.130E+03 0.209E+03 0.441E+02 0.154E+03 -.252E+03 -.771E+01 -.233E+02 0.426E+02 -.332E-04 -.154E-02 0.259E-02 0.659E+02 0.116E+03 0.553E+03 -.729E+02 -.131E+03 -.523E+03 0.694E+01 0.151E+02 -.297E+02 -.106E-03 -.346E-02 0.217E-02 -.365E+02 -.130E+03 0.209E+03 0.441E+02 0.154E+03 -.252E+03 -.771E+01 -.233E+02 0.426E+02 0.223E-03 -.259E-03 0.309E-02 0.659E+02 0.116E+03 0.553E+03 -.729E+02 -.131E+03 -.523E+03 0.694E+01 0.151E+02 -.297E+02 0.340E-02 0.559E-02 -.116E-01 0.194E+03 0.125E+03 -.254E+03 -.230E+03 -.151E+03 0.252E+03 0.360E+02 0.261E+02 0.157E+01 0.347E-03 0.705E-03 0.239E-02 -.268E+03 -.908E+02 0.101E+04 0.306E+03 0.108E+03 -.101E+04 -.388E+02 -.169E+02 0.299E+01 0.440E-02 0.307E-02 -.214E-02 0.194E+03 0.125E+03 -.254E+03 -.230E+03 -.151E+03 0.252E+03 0.360E+02 0.261E+02 0.157E+01 0.481E-03 0.751E-03 0.314E-02 -.268E+03 -.908E+02 0.101E+04 0.306E+03 0.108E+03 -.101E+04 -.388E+02 -.169E+02 0.299E+01 -.691E-02 -.368E-02 -.611E-02 -.105E+02 -.218E+02 0.215E+03 -.960E+01 0.225E+02 -.248E+03 0.201E+02 -.630E+00 0.328E+02 -.569E-03 -.167E-02 0.153E-02 0.309E+02 0.425E+02 0.597E+03 -.255E+02 -.542E+02 -.567E+03 -.540E+01 0.118E+02 -.298E+02 0.179E-02 -.333E-02 -.260E-02 -.105E+02 -.218E+02 0.215E+03 -.960E+01 0.225E+02 -.248E+03 0.201E+02 -.630E+00 0.328E+02 -.122E-04 0.564E-03 0.764E-03 0.309E+02 0.425E+02 0.597E+03 -.255E+02 -.542E+02 -.567E+03 -.540E+01 0.118E+02 -.298E+02 -.271E-02 0.581E-02 -.935E-03 -.371E+02 0.367E+02 0.276E+02 0.755E+02 -.520E+02 -.271E+02 -.385E+02 0.154E+02 -.583E+00 0.255E-03 0.757E-03 0.161E-02 0.453E+02 -.521E+02 0.759E+03 -.701E+02 0.604E+02 -.745E+03 0.248E+02 -.828E+01 -.139E+02 0.138E-02 0.627E-02 -.331E-02 -.371E+02 0.367E+02 0.276E+02 0.755E+02 -.520E+02 -.271E+02 -.385E+02 0.154E+02 -.583E+00 0.731E-03 -.970E-03 0.178E-02 0.453E+02 -.521E+02 0.759E+03 -.701E+02 0.604E+02 -.745E+03 0.248E+02 -.828E+01 -.139E+02 -.202E-02 -.654E-02 -.384E-02 0.494E+02 -.794E+01 0.212E+03 -.750E+02 0.246E+02 -.188E+03 0.257E+02 -.167E+02 -.232E+02 -.131E-02 -.600E-03 -.344E-02 -.414E+02 0.530E+00 0.486E+03 0.273E+02 -.183E+02 -.460E+03 0.140E+02 0.179E+02 -.264E+02 0.294E-03 -.181E-02 0.105E-02 0.494E+02 -.794E+01 0.212E+03 -.750E+02 0.246E+02 -.188E+03 0.257E+02 -.167E+02 -.232E+02 -.164E-02 0.802E-03 0.176E-02 -.414E+02 0.529E+00 0.486E+03 0.273E+02 -.183E+02 -.460E+03 0.140E+02 0.179E+02 -.264E+02 -.340E-02 -.413E-03 -.470E-02 0.215E+02 0.180E+02 -.762E+03 -.335E+02 -.197E+02 0.788E+03 0.121E+02 0.187E+01 -.263E+02 -.137E-03 -.347E-03 0.178E-02 -.453E+02 0.306E+01 -.991E+03 0.311E+02 0.131E+02 0.960E+03 0.142E+02 -.161E+02 0.314E+02 -.157E-03 -.622E-03 -.424E-03 0.215E+02 0.180E+02 -.762E+03 -.335E+02 -.197E+02 0.788E+03 0.121E+02 0.187E+01 -.263E+02 -.121E-03 -.179E-03 0.172E-02 -.453E+02 0.306E+01 -.991E+03 0.311E+02 0.131E+02 0.960E+03 0.142E+02 -.161E+02 0.314E+02 -.151E-03 -.601E-03 -.359E-03 0.612E-01 -.872E+01 -.826E+03 0.102E+02 -.589E+01 0.854E+03 -.102E+02 0.146E+02 -.281E+02 -.335E-03 -.100E-02 0.101E-02 -.951E+01 0.946E+01 -.104E+04 0.453E+02 -.198E+01 0.105E+04 -.358E+02 -.747E+01 -.731E+01 -.118E-03 -.812E-04 0.128E-03 0.612E-01 -.872E+01 -.826E+03 0.102E+02 -.589E+01 0.854E+03 -.102E+02 0.146E+02 -.281E+02 -.317E-03 -.113E-02 0.106E-02 -.951E+01 0.946E+01 -.104E+04 0.453E+02 -.198E+01 0.105E+04 -.358E+02 -.747E+01 -.731E+01 -.109E-03 -.928E-04 0.572E-04 0.929E+01 -.542E+02 -.106E+04 -.116E+02 0.709E+02 0.102E+04 0.232E+01 -.167E+02 0.405E+02 -.726E-04 -.432E-03 -.830E-03 -.143E+02 0.324E+01 -.501E+03 0.179E+02 -.257E+01 0.530E+03 -.371E+01 -.656E+00 -.291E+02 -.628E-03 -.225E-03 0.285E-02 0.929E+01 -.542E+02 -.106E+04 -.116E+02 0.709E+02 0.102E+04 0.232E+01 -.167E+02 0.405E+02 -.688E-04 -.449E-03 -.817E-03 -.143E+02 0.324E+01 -.501E+03 0.179E+02 -.257E+01 0.530E+03 -.371E+01 -.656E+00 -.291E+02 -.589E-03 -.354E-03 0.248E-02 0.148E+01 -.343E+02 -.470E+02 -.301E+01 0.390E+02 0.538E+02 0.153E+01 -.460E+01 -.673E+01 -.607E-04 -.475E-04 0.533E-03 0.777E+00 0.212E+02 0.186E+03 0.138E+01 -.244E+02 -.192E+03 -.214E+01 0.321E+01 0.599E+01 0.879E-03 -.112E-02 -.105E-02 0.148E+01 -.343E+02 -.470E+02 -.301E+01 0.390E+02 0.538E+02 0.153E+01 -.460E+01 -.673E+01 -.211E-04 0.114E-03 0.384E-03 0.779E+00 0.212E+02 0.186E+03 0.138E+01 -.244E+02 -.192E+03 -.214E+01 0.321E+01 0.599E+01 -.857E-03 0.111E-02 -.391E-04 -.610E+02 0.231E+02 0.240E+02 0.681E+02 -.273E+02 -.231E+02 -.711E+01 0.408E+01 -.842E+00 -.334E-04 -.261E-03 0.251E-03 0.364E+02 -.224E+02 0.124E+03 -.412E+02 0.274E+02 -.126E+03 0.480E+01 -.510E+01 0.163E+01 0.245E-03 -.897E-03 -.302E-05 -.610E+02 0.231E+02 0.240E+02 0.681E+02 -.273E+02 -.231E+02 -.711E+01 0.408E+01 -.842E+00 0.924E-04 0.134E-03 0.161E-03 0.364E+02 -.224E+02 0.124E+03 -.412E+02 0.274E+02 -.126E+03 0.480E+01 -.510E+01 0.163E+01 -.206E-03 0.101E-02 -.852E-03 0.491E+02 0.328E+02 0.269E+02 -.560E+02 -.371E+02 -.281E+02 0.685E+01 0.420E+01 0.115E+01 -.493E-04 0.103E-03 0.280E-03 -.329E+02 -.267E+02 0.121E+03 0.386E+02 0.304E+02 -.121E+03 -.590E+01 -.387E+01 -.156E+00 0.552E-03 0.945E-03 -.949E-03 0.491E+02 0.328E+02 0.269E+02 -.560E+02 -.371E+02 -.281E+02 0.685E+01 0.420E+01 0.115E+01 0.159E-04 -.202E-03 0.270E-03 -.329E+02 -.267E+02 0.121E+03 0.386E+02 0.304E+02 -.121E+03 -.590E+01 -.387E+01 -.156E+00 -.526E-03 -.898E-03 -.162E-03 0.265E+02 -.529E+02 -.155E+02 -.287E+02 0.603E+02 0.178E+02 0.228E+01 -.746E+01 -.223E+01 0.388E-05 0.119E-03 0.307E-03 -.136E+02 0.266E+02 0.195E+03 0.146E+02 -.324E+02 -.200E+03 -.981E+00 0.575E+01 0.516E+01 0.469E-03 0.158E-02 -.446E-03 0.265E+02 -.529E+02 -.155E+02 -.287E+02 0.603E+02 0.178E+02 0.228E+01 -.746E+01 -.223E+01 0.631E-04 -.677E-04 0.477E-03 -.136E+02 0.266E+02 0.195E+03 0.146E+02 -.324E+02 -.200E+03 -.981E+00 0.575E+01 0.516E+01 -.525E-03 -.166E-02 -.742E-03 -.663E+02 0.662E+01 0.394E+02 0.743E+02 -.762E+01 -.393E+02 -.805E+01 0.952E+00 -.214E+00 -.202E-04 -.118E-03 -.467E-03 0.493E+01 -.748E+01 0.153E+03 -.810E+01 0.832E+01 -.158E+03 0.332E+01 -.930E+00 0.517E+01 0.608E-03 -.217E-03 0.549E-03 -.663E+02 0.662E+01 0.394E+02 0.743E+02 -.762E+01 -.393E+02 -.805E+01 0.952E+00 -.214E+00 0.967E-04 0.713E-04 0.390E-03 0.493E+01 -.748E+01 0.153E+03 -.810E+01 0.832E+01 -.158E+03 0.332E+01 -.930E+00 0.517E+01 -.788E-03 0.917E-04 -.146E-02 0.264E+02 0.334E+02 0.962E+02 -.283E+02 -.378E+02 -.101E+03 0.202E+01 0.431E+01 0.486E+01 0.139E-03 0.909E-04 -.997E-03 -.628E+02 -.436E+02 0.104E+03 0.694E+02 0.482E+02 -.105E+03 -.661E+01 -.462E+01 0.107E+01 0.169E-03 0.121E-03 -.767E-05 0.264E+02 0.334E+02 0.962E+02 -.283E+02 -.378E+02 -.101E+03 0.202E+01 0.431E+01 0.486E+01 -.114E-03 0.104E-04 0.408E-03 -.628E+02 -.436E+02 0.104E+03 0.694E+02 0.482E+02 -.105E+03 -.661E+01 -.462E+01 0.107E+01 -.115E-03 -.622E-04 -.671E-03 0.166E+02 -.192E+02 -.635E+02 -.182E+02 0.232E+02 0.591E+02 0.152E+01 -.409E+01 0.435E+01 0.169E-04 -.385E-04 0.408E-03 0.313E+02 0.587E+02 -.226E+03 -.352E+02 -.643E+02 0.230E+03 0.418E+01 0.554E+01 -.456E+01 -.477E-04 -.279E-04 -.946E-04 0.166E+02 -.192E+02 -.635E+02 -.182E+02 0.232E+02 0.591E+02 0.152E+01 -.409E+01 0.435E+01 0.186E-04 -.707E-05 0.377E-03 0.313E+02 0.587E+02 -.226E+03 -.352E+02 -.643E+02 0.230E+03 0.418E+01 0.554E+01 -.456E+01 -.472E-04 -.277E-04 -.868E-04 -.378E+02 0.200E+02 -.899E+02 0.431E+02 -.233E+02 0.874E+02 -.525E+01 0.325E+01 0.249E+01 -.987E-05 0.998E-05 0.315E-03 -.818E+02 -.119E+02 -.199E+03 0.896E+02 0.128E+02 0.201E+03 -.789E+01 -.101E+01 -.237E+01 0.458E-05 -.101E-04 -.460E-04 -.378E+02 0.200E+02 -.899E+02 0.431E+02 -.233E+02 0.874E+02 -.525E+01 0.325E+01 0.249E+01 -.435E-05 0.484E-04 0.313E-03 -.818E+02 -.119E+02 -.199E+03 0.896E+02 0.128E+02 0.201E+03 -.789E+01 -.101E+01 -.237E+01 0.581E-05 -.692E-05 -.376E-04 0.318E+02 0.112E+02 -.959E+02 -.365E+02 -.139E+02 0.928E+02 0.477E+01 0.269E+01 0.314E+01 0.534E-04 0.197E-04 0.318E-03 0.745E+02 -.284E+02 -.206E+03 -.817E+02 0.311E+02 0.209E+03 0.715E+01 -.280E+01 -.294E+01 0.447E-04 0.879E-05 -.226E-04 0.318E+02 0.112E+02 -.959E+02 -.365E+02 -.139E+02 0.928E+02 0.477E+01 0.269E+01 0.314E+01 0.548E-04 -.139E-04 0.323E-03 0.745E+02 -.284E+02 -.206E+03 -.817E+02 0.311E+02 0.209E+03 0.715E+01 -.280E+01 -.294E+01 0.458E-04 0.591E-05 -.313E-04 -.696E+01 -.632E+02 -.907E+02 0.780E+01 0.707E+02 0.872E+02 -.837E+00 -.751E+01 0.335E+01 -.403E-04 -.392E-04 0.263E-03 0.679E+01 0.463E+02 -.126E+03 -.837E+01 -.518E+02 0.122E+03 0.150E+01 0.555E+01 0.401E+01 0.268E-04 0.352E-04 0.142E-03 -.696E+01 -.632E+02 -.907E+02 0.780E+01 0.707E+02 0.872E+02 -.837E+00 -.751E+01 0.335E+01 -.368E-04 -.595E-04 0.291E-03 0.679E+01 0.463E+02 -.126E+03 -.837E+01 -.518E+02 0.122E+03 0.150E+01 0.555E+01 0.401E+01 0.288E-04 0.403E-04 0.126E-03 0.664E+02 0.149E+02 -.231E+03 -.729E+02 -.166E+02 0.236E+03 0.632E+01 0.182E+01 -.490E+01 -.212E-04 -.469E-04 -.127E-03 0.361E+02 0.607E+01 -.261E+02 -.426E+02 -.699E+01 0.223E+02 0.654E+01 0.969E+00 0.376E+01 0.913E-05 0.123E-04 0.559E-03 0.664E+02 0.149E+02 -.231E+03 -.729E+02 -.166E+02 0.236E+03 0.632E+01 0.182E+01 -.490E+01 -.201E-04 -.486E-04 -.126E-03 0.361E+02 0.607E+01 -.261E+02 -.426E+02 -.699E+01 0.223E+02 0.654E+01 0.969E+00 0.376E+01 0.224E-04 -.106E-04 0.480E-03 -.693E+02 0.485E+01 -.228E+03 0.763E+02 -.583E+01 0.233E+03 -.685E+01 0.987E+00 -.447E+01 0.496E-06 0.757E-05 -.115E-03 -.320E+02 0.498E+01 -.139E+02 0.378E+02 -.559E+01 0.925E+01 -.581E+01 0.687E+00 0.474E+01 -.429E-04 -.624E-05 0.448E-03 -.693E+02 0.485E+01 -.228E+03 0.763E+02 -.583E+01 0.233E+03 -.685E+01 0.987E+00 -.447E+01 0.644E-06 0.930E-05 -.115E-03 -.320E+02 0.498E+01 -.139E+02 0.378E+02 -.559E+01 0.925E+01 -.581E+01 0.687E+00 0.474E+01 -.455E-04 0.206E-04 0.549E-03 ----------------------------------------------------------------------------------------------- -.319E+02 -.647E+01 0.174E+02 0.519E-12 0.957E-12 -.339E-12 0.319E+02 0.647E+01 -.174E+02 -.436E-02 -.556E-02 -.780E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09704 -0.08807 15.19633 0.094921 0.091561 -0.098156 3.50820 4.86223 15.19633 0.094921 0.091561 -0.098156 6.77630 9.02773 21.07827 0.093147 0.089298 -0.114947 3.17107 4.07744 21.07827 0.093147 0.089298 -0.114947 3.21074 8.12937 18.47309 0.044063 -0.054866 0.029880 3.98869 1.81512 12.45976 -0.064773 0.080817 -0.059146 6.81597 3.17907 18.47309 0.044063 -0.054866 0.029880 0.38346 6.76541 12.45976 -0.064773 0.080817 -0.059146 0.78374 2.26192 18.73643 -0.034421 0.054980 -0.091171 6.60373 7.83629 12.22960 -0.048383 -0.004019 0.023030 4.38898 7.21222 18.73643 -0.034421 0.054980 -0.091171 2.99850 2.88599 12.22960 -0.048383 -0.004019 0.023030 3.11197 9.05963 19.67320 -0.007213 0.047960 0.222008 4.00284 0.79761 11.42831 -0.037093 -0.036126 0.003431 6.71721 4.10934 19.67320 -0.007213 0.047960 0.222008 0.39760 5.74791 11.42831 -0.037093 -0.036126 0.003431 3.45594 8.87654 17.24619 -0.127394 -0.106945 0.114449 3.65906 1.15752 13.83364 -0.046515 -0.073050 0.083935 7.06117 3.92625 17.24619 -0.127394 -0.106945 0.114449 0.05383 6.10782 13.83364 -0.046515 -0.073050 0.083935 1.98136 7.30488 18.46421 0.069598 0.023065 -0.082810 5.35064 2.43047 12.64886 -0.009131 0.045255 0.035967 5.58660 2.35459 18.46421 0.069598 0.023065 -0.082810 1.74540 7.38077 12.64886 -0.009131 0.045255 0.035967 1.47340 0.72219 16.36634 -0.005599 0.083918 0.008197 5.41911 9.06348 14.25282 0.021716 0.041190 0.001770 5.07864 5.67249 16.36634 -0.005599 0.083918 0.008197 1.81388 4.11319 14.25282 0.021716 0.041190 0.001770 2.42258 4.93419 17.05521 -0.091915 0.062869 -0.122164 4.94725 4.85814 13.78345 -0.029406 -0.029400 -0.042124 6.02782 -0.01611 17.05521 -0.091915 0.062869 -0.122164 1.34202 9.80844 13.78345 -0.029406 -0.029400 -0.042124 0.30880 7.83353 15.80105 0.115877 -0.038347 0.013346 6.60158 1.93607 14.85067 -0.036445 0.093437 -0.105116 3.91404 2.88324 15.80105 0.115877 -0.038347 0.013346 2.99634 6.88637 14.85067 -0.036445 0.093437 -0.105116 1.02509 0.45934 20.49433 0.055470 0.102530 0.054250 1.05460 7.91426 22.10029 -0.070217 0.127179 0.033377 4.63032 5.40963 20.49433 0.055470 0.102530 0.054250 4.65984 2.96396 22.10029 -0.070217 0.127179 0.033377 1.50338 5.20691 20.80761 0.024953 -0.033244 -0.101295 1.98020 2.52121 21.99425 -0.030020 0.017270 -0.003784 5.10862 0.25662 20.80761 0.024953 -0.033244 -0.101295 5.58543 7.47150 21.99425 -0.030020 0.017270 -0.003784 3.15267 5.24768 23.02424 -0.000773 0.004921 0.116914 3.24529 2.85141 19.50228 -0.049479 0.010435 -0.081205 6.75790 0.29739 23.02424 -0.000773 0.004921 0.116914 6.85052 7.80170 19.50228 -0.049479 0.010435 -0.081205 1.31317 1.24958 17.16963 -0.021913 0.044806 0.047472 5.72298 8.61989 13.39844 0.036163 -0.021932 0.032555 4.91840 6.19987 17.16963 -0.021913 0.044806 0.047472 2.11775 3.66960 13.39844 0.036163 -0.021932 0.032555 2.31856 0.24568 16.49199 -0.061767 -0.057090 0.021230 4.75705 9.77964 14.00932 -0.041523 -0.066946 0.004131 5.92380 5.19597 16.49199 -0.061767 -0.057090 0.021230 1.15182 4.82934 14.00932 -0.041523 -0.066946 0.004131 1.58307 4.44323 16.92195 -0.070981 -0.066743 -0.018970 5.79626 5.39868 13.80012 -0.134499 -0.127285 -0.054443 5.18831 9.39353 16.92195 -0.070981 -0.066743 -0.018970 2.19103 0.44838 13.80012 -0.134499 -0.127285 -0.054443 2.12758 5.83158 17.31964 0.072193 0.022233 0.070829 5.08535 4.12499 13.13201 -0.025163 0.020933 0.069156 5.73282 0.88128 17.31964 0.072193 0.022233 0.070829 1.48012 9.07528 13.13201 -0.025163 0.020933 0.069156 1.28324 7.71270 15.81767 0.001070 -0.023594 -0.104411 6.06017 2.09824 13.98802 0.132668 -0.105085 -0.021253 4.88847 2.76240 15.81767 0.001070 -0.023594 -0.104411 2.45494 7.04853 13.98802 0.132668 -0.105085 -0.021253 0.03437 7.18861 15.06377 0.171502 -0.021853 0.034093 0.18660 2.49503 14.71123 -0.008526 -0.030023 0.133033 3.63960 2.23831 15.06377 0.171502 -0.021853 0.034093 3.79183 7.44533 14.71123 -0.008526 -0.030023 0.133033 0.78609 1.14504 19.76350 -0.022922 -0.071604 -0.028269 0.59187 7.26068 22.65912 0.239975 -0.105923 -0.003539 4.39133 6.09533 19.76350 -0.022922 -0.071604 -0.028269 4.19711 2.31039 22.65912 0.239975 -0.105923 -0.003539 1.82553 9.86378 20.10583 -0.013346 -0.090406 0.005504 1.97469 8.02071 22.40231 -0.057889 -0.113911 -0.027785 5.43077 4.91348 20.10583 -0.013346 -0.090406 0.005504 5.57993 3.07041 22.40231 -0.057889 -0.113911 -0.027785 0.73155 4.77618 20.28794 0.037392 -0.013985 -0.010951 1.12553 2.84341 22.33476 -0.026445 -0.035895 0.039474 4.33678 -0.17412 20.28794 0.037392 -0.013985 -0.010951 4.73076 7.79371 22.33476 -0.026445 -0.035895 0.039474 1.60206 6.09292 20.40504 0.012228 0.029300 -0.103574 1.73753 1.72618 21.41535 -0.049222 0.067027 0.071832 5.20730 1.14263 20.40504 0.012228 0.029300 -0.103574 5.34276 6.67648 21.41535 -0.049222 0.067027 0.071832 2.41540 5.02231 23.62423 -0.137576 0.035620 -0.037228 2.39380 2.72430 19.00529 0.033346 0.055346 -0.032194 6.02064 0.07201 23.62423 -0.137576 0.035620 -0.037228 5.99903 7.67459 19.00529 0.033346 0.055346 -0.032194 0.34499 0.16998 23.57369 0.123465 -0.011974 -0.060786 0.40616 7.71287 18.86921 -0.019199 0.088295 0.135458 3.95023 5.12027 23.57369 0.123465 -0.011974 -0.060786 4.01140 2.76257 18.86921 -0.019199 0.088295 0.135458 ----------------------------------------------------------------------------------- total drift: 0.002988 -0.001162 -0.002959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5177746914 eV energy without entropy= -502.4760344116 energy(sigma->0) = -502.49690455 d Force = 0.2865058E-01[ 0.197E-01, 0.376E-01] d Energy = 0.2861754E-01 0.330E-04 d Force = 0.4850642E+01[ 0.492E+01, 0.478E+01] d Ewald = 0.4850438E+01 0.204E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028618 1 .order -0.028651 -0.037594 -0.019707 (g-gl).g = 0.110E+00 g.g = 0.143E+00 gl.gl = 0.207E+00 g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho =-0.184E-02 gamma = 0.53357 trial = 0.26457 opt step = 0.55606 (harmonic = 0.55606) maximal distance =0.02056149 next E = -502.528664 (d E = -0.03951) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2189733E-02 (-0.7807505E+00) number of electron 319.9999998 magnetization augmentation part 24.2686405 magnetization free energy = -0.497465175886E+03 energy without entropy= -0.497422075831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1886204E-01 (-0.1664613E-01) number of electron 319.9999998 magnetization augmentation part 24.3162954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5125 0.5125 free energy = -0.497484037924E+03 energy without entropy= -0.497458402172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3110399E-01 (-0.1072134E-02) number of electron 319.9999999 magnetization augmentation part 24.1049921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5276 0.9831 0.0721 free energy = -0.497515141914E+03 energy without entropy= -0.497450292809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3510321E-01 (-0.7502612E-02) number of electron 319.9999998 magnetization augmentation part 24.3034338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 1.6874 0.9811 0.0660 free energy = -0.497480038703E+03 energy without entropy= -0.497450826090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7171496E-02 (-0.3928402E-02) number of electron 319.9999998 magnetization augmentation part 24.2650162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 1.9046 0.9827 0.0657 0.1125 free energy = -0.497487210199E+03 energy without entropy= -0.497448868352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9242195E-02 (-0.2980285E-02) number of electron 319.9999998 magnetization augmentation part 24.2737359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 2.2728 0.8846 0.8846 0.0658 0.1031 free energy = -0.497477968004E+03 energy without entropy= -0.497437019530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3714163E-04 (-0.1165791E-03) number of electron 319.9999998 magnetization augmentation part 24.2757347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 2.4140 1.0167 1.0167 0.8486 0.0658 0.1028 free energy = -0.497477930862E+03 energy without entropy= -0.497437358923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2019524E-04 (-0.1418094E-04) number of electron 319.9999998 magnetization augmentation part 24.2738781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 2.5303 1.1877 1.1877 0.8827 0.8827 0.0658 0.1027 free energy = -0.497477910667E+03 energy without entropy= -0.497436624605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4131736E-05 (-0.2835998E-05) number of electron 319.9999998 magnetization augmentation part 24.2738781 magnetization free energy = -0.497477906535E+03 energy without entropy= -0.497436669873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3314 2 -41.3314 3 -44.4553 4 -44.4553 5 -99.3470 6 -96.2186 7 -99.3470 8 -96.2187 9 -79.2024 10 -75.9654 11 -79.2024 12 -75.9657 13 -79.2646 14 -75.7162 15 -79.2646 16 -75.7158 17 -78.6517 18 -76.3191 19 -78.6517 20 -76.3192 21 -78.9346 22 -76.1838 23 -78.9346 24 -76.1835 25 -78.1259 26 -77.0020 27 -78.1259 28 -77.0020 29 -78.2103 30 -76.5484 31 -78.2103 32 -76.5483 33 -77.3909 34 -77.3106 35 -77.3910 36 -77.3106 37 -80.0746 38 -81.4946 39 -80.0746 40 -81.4946 41 -80.0906 42 -80.9801 43 -80.0906 44 -80.9801 45 -81.6124 46 -79.4897 47 -81.6124 48 -79.4897 49 -42.0520 50 -39.9743 51 -42.0520 52 -39.9745 53 -41.8507 54 -40.0921 55 -41.8507 56 -40.0922 57 -41.8664 58 -39.7114 59 -41.8663 60 -39.7113 61 -41.9813 62 -39.9401 63 -41.9813 64 -39.9400 65 -41.3070 66 -39.8286 67 -41.3071 68 -39.8284 69 -40.2396 70 -41.1290 71 -40.2397 72 -41.1288 73 -42.8020 74 -45.2036 75 -42.8020 76 -45.2036 77 -42.9844 78 -45.3260 79 -42.9844 80 -45.3260 81 -42.7005 82 -44.9919 83 -42.7005 84 -44.9919 85 -43.9214 86 -43.7888 87 -43.9214 88 -43.7888 89 -45.4018 90 -42.8029 91 -45.4018 92 -42.8029 93 -45.3680 94 -42.6377 95 -45.3680 96 -42.6377 E-fermi : -2.0913 XC(G=0): -4.3786 alpha+bet : -3.1374 Fermi energy: -2.0912846567 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7234 2.00000 2 -27.7081 2.00000 3 -26.3397 2.00000 4 -26.3080 2.00000 5 -26.1287 2.00000 6 -26.1038 2.00000 7 -25.5980 2.00000 8 -25.5912 2.00000 9 -24.8145 2.00000 10 -24.7281 2.00000 11 -24.6561 2.00000 12 -24.6418 2.00000 13 -24.5955 2.00000 14 -24.5927 2.00000 15 -24.1107 2.00000 16 -24.1043 2.00000 17 -23.6416 2.00000 18 -23.6381 2.00000 19 -23.5207 2.00000 20 -23.5006 2.00000 21 -23.4594 2.00000 22 -23.4031 2.00000 23 -22.9745 2.00000 24 -22.9172 2.00000 25 -22.8352 2.00000 26 -22.8198 2.00000 27 -22.1355 2.00000 28 -22.1240 2.00000 29 -21.8617 2.00000 30 -21.8602 2.00000 31 -21.5958 2.00000 32 -21.5136 2.00000 33 -21.2351 2.00000 34 -21.1538 2.00000 35 -20.5333 2.00000 36 -20.5323 2.00000 37 -20.4825 2.00000 38 -20.4619 2.00000 39 -20.3495 2.00000 40 -20.2322 2.00000 41 -14.3310 2.00000 42 -14.2764 2.00000 43 -14.1553 2.00000 44 -14.0005 2.00000 45 -13.9846 2.00000 46 -13.8284 2.00000 47 -13.3444 2.00000 48 -13.3371 2.00000 49 -12.9881 2.00000 50 -12.7621 2.00000 51 -12.6262 2.00000 52 -12.4258 2.00000 53 -12.2631 2.00000 54 -12.1096 2.00000 55 -11.5992 2.00000 56 -11.4075 2.00000 57 -11.2357 2.00000 58 -11.2076 2.00000 59 -11.0744 2.00000 60 -11.0370 2.00000 61 -10.8932 2.00000 62 -10.8888 2.00000 63 -10.8348 2.00000 64 -10.7827 2.00000 65 -10.7183 2.00000 66 -10.5992 2.00000 67 -10.5941 2.00000 68 -10.4235 2.00000 69 -10.3329 2.00000 70 -10.2922 2.00000 71 -10.0563 2.00000 72 -10.0319 2.00000 73 -9.9761 2.00000 74 -9.9017 2.00000 75 -9.8405 2.00000 76 -9.8049 2.00000 77 -9.5811 2.00000 78 -9.5103 2.00000 79 -9.5038 2.00000 80 -9.4584 2.00000 81 -9.4405 2.00000 82 -9.3410 2.00000 83 -9.1131 2.00000 84 -9.0729 2.00000 85 -9.0512 2.00000 86 -8.7339 2.00000 87 -8.7089 2.00000 88 -8.6899 2.00000 89 -8.3278 2.00000 90 -8.3267 2.00000 91 -8.1542 2.00000 92 -8.1121 2.00000 93 -8.1033 2.00000 94 -8.0678 2.00000 95 -8.0229 2.00000 96 -8.0055 2.00000 97 -7.8752 2.00000 98 -7.7870 2.00000 99 -7.7797 2.00000 100 -7.7095 2.00000 101 -7.5803 2.00000 102 -7.5187 2.00000 103 -7.5089 2.00000 104 -7.4507 2.00000 105 -7.4263 2.00000 106 -7.3876 2.00000 107 -7.3304 2.00000 108 -7.2679 2.00000 109 -7.1906 2.00000 110 -7.1356 2.00000 111 -7.0487 2.00000 112 -7.0439 2.00000 113 -7.0278 2.00000 114 -6.9993 2.00000 115 -6.9023 2.00000 116 -6.8522 2.00000 117 -6.7792 2.00000 118 -6.7766 2.00000 119 -6.6596 2.00000 120 -6.5924 2.00000 121 -6.4909 2.00000 122 -6.4640 2.00000 123 -6.4159 2.00000 124 -6.3921 2.00000 125 -6.2087 2.00000 126 -6.0401 2.00000 127 -5.5349 2.00000 128 -5.4942 2.00000 129 -5.3723 2.00000 130 -5.3366 2.00000 131 -5.3094 2.00000 132 -5.2480 2.00000 133 -5.1932 2.00000 134 -5.1708 2.00000 135 -5.0545 2.00000 136 -5.0163 2.00000 137 -4.9019 2.00000 138 -4.7658 2.00000 139 -4.7188 2.00000 140 -4.5897 2.00000 141 -4.5512 2.00000 142 -4.4734 2.00000 143 -4.4252 2.00000 144 -4.3128 2.00000 145 -4.2497 2.00000 146 -4.1541 2.00000 147 -4.1009 2.00000 148 -4.0504 2.00000 149 -3.9739 2.00000 150 -3.9666 2.00000 151 -3.8820 2.00000 152 -3.8819 2.00000 153 -3.4632 2.00000 154 -3.3960 2.00000 155 -2.6073 2.00000 156 -2.5216 2.00000 157 -2.4408 2.00000 158 -2.3787 2.00000 159 -2.3133 2.00000 160 -2.1377 1.81067 161 -2.1156 1.50774 162 -1.2288 0.00000 163 -0.8485 0.00000 164 -0.2677 0.00000 165 0.2942 0.00000 166 0.5998 0.00000 167 0.9326 0.00000 168 1.2325 0.00000 169 1.2615 0.00000 170 1.4860 0.00000 171 1.5587 0.00000 172 1.9956 0.00000 173 2.2139 0.00000 174 2.4056 0.00000 175 2.4316 0.00000 176 2.5363 0.00000 177 2.6510 0.00000 178 2.8311 0.00000 179 3.0015 0.00000 180 3.0191 0.00000 181 3.1402 0.00000 182 3.1836 0.00000 183 3.2915 0.00000 184 3.4377 0.00000 185 3.5751 0.00000 186 3.6642 0.00000 187 3.6950 0.00000 188 3.7501 0.00000 189 3.9165 0.00000 190 3.9173 0.00000 191 3.9738 0.00000 192 4.0693 0.00000 193 4.0830 0.00000 194 4.1335 0.00000 195 4.2551 0.00000 196 4.3173 0.00000 197 4.3551 0.00000 198 4.3950 0.00000 199 4.4512 0.00000 200 4.4780 0.00000 201 4.6035 0.00000 202 4.7012 0.00000 203 4.7921 0.00000 204 4.9388 0.00000 205 4.9702 0.00000 206 5.0341 0.00000 207 5.0592 0.00000 208 5.1780 0.00000 209 5.2557 0.00000 210 5.2576 0.00000 211 5.3598 0.00000 212 5.4312 0.00000 213 5.4758 0.00000 214 5.5078 0.00000 215 5.5816 0.00000 216 5.5884 0.00000 217 5.6834 0.00000 218 5.7129 0.00000 219 5.7403 0.00000 220 5.7712 0.00000 221 5.8401 0.00000 222 5.8636 0.00000 223 6.0134 0.00000 224 6.0437 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7172 2.00000 2 -27.7095 2.00000 3 -26.3315 2.00000 4 -26.3157 2.00000 5 -26.1218 2.00000 6 -26.1093 2.00000 7 -25.5981 2.00000 8 -25.5947 2.00000 9 -24.7738 2.00000 10 -24.7202 2.00000 11 -24.6522 2.00000 12 -24.6450 2.00000 13 -24.6357 2.00000 14 -24.6295 2.00000 15 -24.1602 2.00000 16 -24.1553 2.00000 17 -23.6063 2.00000 18 -23.5995 2.00000 19 -23.5210 2.00000 20 -23.5138 2.00000 21 -23.3921 2.00000 22 -23.3687 2.00000 23 -22.9921 2.00000 24 -22.9656 2.00000 25 -22.8070 2.00000 26 -22.7955 2.00000 27 -22.1302 2.00000 28 -22.1240 2.00000 29 -21.8767 2.00000 30 -21.8751 2.00000 31 -21.5633 2.00000 32 -21.5204 2.00000 33 -21.2155 2.00000 34 -21.1780 2.00000 35 -20.5259 2.00000 36 -20.5207 2.00000 37 -20.4994 2.00000 38 -20.4820 2.00000 39 -20.3089 2.00000 40 -20.2524 2.00000 41 -14.3094 2.00000 42 -14.2634 2.00000 43 -14.1876 2.00000 44 -14.0873 2.00000 45 -13.9901 2.00000 46 -13.9873 2.00000 47 -13.3534 2.00000 48 -13.3480 2.00000 49 -12.9559 2.00000 50 -12.8288 2.00000 51 -12.6274 2.00000 52 -12.5044 2.00000 53 -12.2044 2.00000 54 -11.8974 2.00000 55 -11.5338 2.00000 56 -11.4090 2.00000 57 -11.3198 2.00000 58 -11.3142 2.00000 59 -11.0376 2.00000 60 -10.9824 2.00000 61 -10.8401 2.00000 62 -10.8176 2.00000 63 -10.7832 2.00000 64 -10.7061 2.00000 65 -10.6199 2.00000 66 -10.6070 2.00000 67 -10.5154 2.00000 68 -10.4750 2.00000 69 -10.3282 2.00000 70 -10.3266 2.00000 71 -10.0926 2.00000 72 -10.0103 2.00000 73 -9.8899 2.00000 74 -9.8583 2.00000 75 -9.7869 2.00000 76 -9.7437 2.00000 77 -9.6515 2.00000 78 -9.6280 2.00000 79 -9.4847 2.00000 80 -9.4333 2.00000 81 -9.4067 2.00000 82 -9.3030 2.00000 83 -9.1059 2.00000 84 -9.0766 2.00000 85 -9.0623 2.00000 86 -8.8713 2.00000 87 -8.7130 2.00000 88 -8.6969 2.00000 89 -8.3681 2.00000 90 -8.3399 2.00000 91 -8.1360 2.00000 92 -8.0962 2.00000 93 -8.0859 2.00000 94 -8.0732 2.00000 95 -8.0437 2.00000 96 -7.9448 2.00000 97 -7.9172 2.00000 98 -7.8368 2.00000 99 -7.7912 2.00000 100 -7.7428 2.00000 101 -7.6654 2.00000 102 -7.5687 2.00000 103 -7.4870 2.00000 104 -7.4513 2.00000 105 -7.4257 2.00000 106 -7.3889 2.00000 107 -7.2995 2.00000 108 -7.2374 2.00000 109 -7.1683 2.00000 110 -7.1349 2.00000 111 -7.0959 2.00000 112 -7.0709 2.00000 113 -7.0065 2.00000 114 -6.9873 2.00000 115 -6.9445 2.00000 116 -6.8891 2.00000 117 -6.7474 2.00000 118 -6.7155 2.00000 119 -6.6183 2.00000 120 -6.5879 2.00000 121 -6.4891 2.00000 122 -6.4726 2.00000 123 -6.4203 2.00000 124 -6.4000 2.00000 125 -6.1515 2.00000 126 -6.0492 2.00000 127 -5.6383 2.00000 128 -5.6248 2.00000 129 -5.4502 2.00000 130 -5.4222 2.00000 131 -5.2804 2.00000 132 -5.2485 2.00000 133 -5.2428 2.00000 134 -5.1990 2.00000 135 -5.0259 2.00000 136 -4.9662 2.00000 137 -4.8598 2.00000 138 -4.8435 2.00000 139 -4.7234 2.00000 140 -4.6651 2.00000 141 -4.5269 2.00000 142 -4.4664 2.00000 143 -4.3568 2.00000 144 -4.3376 2.00000 145 -4.2087 2.00000 146 -4.1670 2.00000 147 -4.0962 2.00000 148 -4.0744 2.00000 149 -3.9587 2.00000 150 -3.9466 2.00000 151 -3.8863 2.00000 152 -3.8826 2.00000 153 -3.4474 2.00000 154 -3.4107 2.00000 155 -2.5838 2.00000 156 -2.5409 2.00000 157 -2.3563 2.00000 158 -2.3246 2.00000 159 -2.1382 1.81549 160 -2.1268 1.68505 161 -2.0604 0.38249 162 -1.1739 0.00000 163 -0.8244 0.00000 164 -0.3041 0.00000 165 -0.2084 0.00000 166 0.4437 0.00000 167 0.5875 0.00000 168 1.1539 0.00000 169 1.4880 0.00000 170 1.7121 0.00000 171 1.9461 0.00000 172 1.9946 0.00000 173 2.3551 0.00000 174 2.5115 0.00000 175 2.5631 0.00000 176 2.7414 0.00000 177 2.8253 0.00000 178 2.8524 0.00000 179 2.9848 0.00000 180 3.0960 0.00000 181 3.1690 0.00000 182 3.1802 0.00000 183 3.4874 0.00000 184 3.5108 0.00000 185 3.5951 0.00000 186 3.6353 0.00000 187 3.7089 0.00000 188 3.7443 0.00000 189 3.8676 0.00000 190 3.8935 0.00000 191 3.9670 0.00000 192 3.9981 0.00000 193 4.0891 0.00000 194 4.0914 0.00000 195 4.1499 0.00000 196 4.2632 0.00000 197 4.3594 0.00000 198 4.4382 0.00000 199 4.4828 0.00000 200 4.5737 0.00000 201 4.5847 0.00000 202 4.6514 0.00000 203 4.6741 0.00000 204 4.7539 0.00000 205 4.8400 0.00000 206 4.8583 0.00000 207 4.9779 0.00000 208 5.0982 0.00000 209 5.1762 0.00000 210 5.1813 0.00000 211 5.3281 0.00000 212 5.3509 0.00000 213 5.4201 0.00000 214 5.4263 0.00000 215 5.5271 0.00000 216 5.5970 0.00000 217 5.6087 0.00000 218 5.6334 0.00000 219 5.7297 0.00000 220 5.7650 0.00000 221 5.8524 0.00000 222 5.8537 0.00000 223 5.9485 0.00000 224 6.0703 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7158 2.00000 2 -27.7158 2.00000 3 -26.3248 2.00000 4 -26.3248 2.00000 5 -26.1154 2.00000 6 -26.1154 2.00000 7 -25.5947 2.00000 8 -25.5947 2.00000 9 -24.7715 2.00000 10 -24.7715 2.00000 11 -24.6491 2.00000 12 -24.6489 2.00000 13 -24.5945 2.00000 14 -24.5945 2.00000 15 -24.1079 2.00000 16 -24.1079 2.00000 17 -23.6296 2.00000 18 -23.6296 2.00000 19 -23.5432 2.00000 20 -23.5432 2.00000 21 -23.4054 2.00000 22 -23.4054 2.00000 23 -22.9477 2.00000 24 -22.9477 2.00000 25 -22.8283 2.00000 26 -22.8283 2.00000 27 -22.1301 2.00000 28 -22.1300 2.00000 29 -21.8615 2.00000 30 -21.8615 2.00000 31 -21.5533 2.00000 32 -21.5532 2.00000 33 -21.1980 2.00000 34 -21.1979 2.00000 35 -20.5324 2.00000 36 -20.5321 2.00000 37 -20.4740 2.00000 38 -20.4738 2.00000 39 -20.2866 2.00000 40 -20.2866 2.00000 41 -14.2908 2.00000 42 -14.2908 2.00000 43 -14.0382 2.00000 44 -14.0382 2.00000 45 -13.9906 2.00000 46 -13.9906 2.00000 47 -13.3371 2.00000 48 -13.3371 2.00000 49 -12.8302 2.00000 50 -12.8302 2.00000 51 -12.4969 2.00000 52 -12.4969 2.00000 53 -12.2676 2.00000 54 -12.2676 2.00000 55 -11.4474 2.00000 56 -11.4474 2.00000 57 -11.2190 2.00000 58 -11.2190 2.00000 59 -11.1072 2.00000 60 -11.1072 2.00000 61 -10.8825 2.00000 62 -10.8825 2.00000 63 -10.7627 2.00000 64 -10.7626 2.00000 65 -10.6915 2.00000 66 -10.6915 2.00000 67 -10.4529 2.00000 68 -10.4529 2.00000 69 -10.3159 2.00000 70 -10.3159 2.00000 71 -10.1925 2.00000 72 -10.1925 2.00000 73 -9.9384 2.00000 74 -9.9384 2.00000 75 -9.6229 2.00000 76 -9.6229 2.00000 77 -9.6029 2.00000 78 -9.6029 2.00000 79 -9.5125 2.00000 80 -9.5125 2.00000 81 -9.3881 2.00000 82 -9.3881 2.00000 83 -9.0834 2.00000 84 -9.0834 2.00000 85 -8.9808 2.00000 86 -8.9808 2.00000 87 -8.7084 2.00000 88 -8.7084 2.00000 89 -8.3138 2.00000 90 -8.3138 2.00000 91 -8.0805 2.00000 92 -8.0805 2.00000 93 -8.0102 2.00000 94 -8.0101 2.00000 95 -7.9667 2.00000 96 -7.9667 2.00000 97 -7.8416 2.00000 98 -7.8416 2.00000 99 -7.7547 2.00000 100 -7.7547 2.00000 101 -7.6129 2.00000 102 -7.6128 2.00000 103 -7.4729 2.00000 104 -7.4728 2.00000 105 -7.4175 2.00000 106 -7.4175 2.00000 107 -7.2752 2.00000 108 -7.2752 2.00000 109 -7.2222 2.00000 110 -7.2221 2.00000 111 -7.0830 2.00000 112 -7.0830 2.00000 113 -7.0455 2.00000 114 -7.0455 2.00000 115 -6.8619 2.00000 116 -6.8618 2.00000 117 -6.7315 2.00000 118 -6.7315 2.00000 119 -6.6434 2.00000 120 -6.6434 2.00000 121 -6.4666 2.00000 122 -6.4666 2.00000 123 -6.3721 2.00000 124 -6.3720 2.00000 125 -6.1389 2.00000 126 -6.1388 2.00000 127 -5.5165 2.00000 128 -5.5164 2.00000 129 -5.3614 2.00000 130 -5.3614 2.00000 131 -5.2688 2.00000 132 -5.2688 2.00000 133 -5.1808 2.00000 134 -5.1808 2.00000 135 -5.0726 2.00000 136 -5.0726 2.00000 137 -4.7616 2.00000 138 -4.7615 2.00000 139 -4.6445 2.00000 140 -4.6445 2.00000 141 -4.5379 2.00000 142 -4.5378 2.00000 143 -4.4073 2.00000 144 -4.4072 2.00000 145 -4.1897 2.00000 146 -4.1897 2.00000 147 -4.0790 2.00000 148 -4.0788 2.00000 149 -3.9546 2.00000 150 -3.9544 2.00000 151 -3.8941 2.00000 152 -3.8939 2.00000 153 -3.4298 2.00000 154 -3.4297 2.00000 155 -2.5610 2.00000 156 -2.5609 2.00000 157 -2.3460 2.00000 158 -2.3458 2.00000 159 -2.1292 1.71612 160 -2.1289 1.71202 161 -2.0495 0.23705 162 -2.0495 0.23705 163 -0.1900 0.00000 164 -0.1900 0.00000 165 0.5693 0.00000 166 0.5693 0.00000 167 0.9085 0.00000 168 0.9085 0.00000 169 1.1875 0.00000 170 1.1875 0.00000 171 1.5520 0.00000 172 1.5520 0.00000 173 2.3789 0.00000 174 2.3789 0.00000 175 2.5233 0.00000 176 2.5233 0.00000 177 2.9202 0.00000 178 2.9202 0.00000 179 3.1681 0.00000 180 3.1681 0.00000 181 3.2593 0.00000 182 3.2593 0.00000 183 3.3651 0.00000 184 3.3651 0.00000 185 3.6098 0.00000 186 3.6099 0.00000 187 3.7204 0.00000 188 3.7205 0.00000 189 3.8512 0.00000 190 3.8513 0.00000 191 3.9450 0.00000 192 3.9450 0.00000 193 4.1150 0.00000 194 4.1150 0.00000 195 4.2303 0.00000 196 4.2303 0.00000 197 4.4502 0.00000 198 4.4502 0.00000 199 4.4879 0.00000 200 4.4879 0.00000 201 4.6625 0.00000 202 4.6629 0.00000 203 4.8315 0.00000 204 4.8316 0.00000 205 4.9453 0.00000 206 4.9454 0.00000 207 5.1292 0.00000 208 5.1294 0.00000 209 5.1902 0.00000 210 5.1903 0.00000 211 5.3570 0.00000 212 5.3570 0.00000 213 5.3982 0.00000 214 5.3984 0.00000 215 5.4629 0.00000 216 5.4629 0.00000 217 5.5728 0.00000 218 5.5728 0.00000 219 5.7798 0.00000 220 5.7799 0.00000 221 5.8336 0.00000 222 5.8337 0.00000 223 5.9073 0.00000 224 5.9074 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7159 2.00000 2 -27.7107 2.00000 3 -26.3299 2.00000 4 -26.3171 2.00000 5 -26.1254 2.00000 6 -26.1060 2.00000 7 -25.5975 2.00000 8 -25.5957 2.00000 9 -24.7616 2.00000 10 -24.7405 2.00000 11 -24.6488 2.00000 12 -24.6486 2.00000 13 -24.6481 2.00000 14 -24.6039 2.00000 15 -24.1743 2.00000 16 -24.1452 2.00000 17 -23.6156 2.00000 18 -23.5835 2.00000 19 -23.5561 2.00000 20 -23.4898 2.00000 21 -23.3995 2.00000 22 -23.3563 2.00000 23 -22.9871 2.00000 24 -22.9714 2.00000 25 -22.8054 2.00000 26 -22.7978 2.00000 27 -22.1299 2.00000 28 -22.1239 2.00000 29 -21.8854 2.00000 30 -21.8702 2.00000 31 -21.5516 2.00000 32 -21.5235 2.00000 33 -21.2283 2.00000 34 -21.1703 2.00000 35 -20.5282 2.00000 36 -20.5188 2.00000 37 -20.5047 2.00000 38 -20.4752 2.00000 39 -20.3130 2.00000 40 -20.2492 2.00000 41 -14.3158 2.00000 42 -14.2647 2.00000 43 -14.1973 2.00000 44 -14.0732 2.00000 45 -13.9948 2.00000 46 -13.9787 2.00000 47 -13.3593 2.00000 48 -13.3407 2.00000 49 -12.9142 2.00000 50 -12.8557 2.00000 51 -12.5915 2.00000 52 -12.5816 2.00000 53 -12.1966 2.00000 54 -11.8966 2.00000 55 -11.4456 2.00000 56 -11.3989 2.00000 57 -11.3009 2.00000 58 -11.2435 2.00000 59 -11.1918 2.00000 60 -11.0784 2.00000 61 -10.8633 2.00000 62 -10.7977 2.00000 63 -10.7923 2.00000 64 -10.7421 2.00000 65 -10.6648 2.00000 66 -10.5225 2.00000 67 -10.4945 2.00000 68 -10.3846 2.00000 69 -10.3688 2.00000 70 -10.2392 2.00000 71 -10.1612 2.00000 72 -10.0437 2.00000 73 -9.8965 2.00000 74 -9.8938 2.00000 75 -9.7595 2.00000 76 -9.6880 2.00000 77 -9.6291 2.00000 78 -9.5720 2.00000 79 -9.4735 2.00000 80 -9.4385 2.00000 81 -9.3614 2.00000 82 -9.3155 2.00000 83 -9.1331 2.00000 84 -9.1102 2.00000 85 -9.0942 2.00000 86 -9.0222 2.00000 87 -8.7300 2.00000 88 -8.6821 2.00000 89 -8.3679 2.00000 90 -8.3112 2.00000 91 -8.1216 2.00000 92 -8.0766 2.00000 93 -8.0559 2.00000 94 -8.0040 2.00000 95 -7.9777 2.00000 96 -7.9535 2.00000 97 -7.8549 2.00000 98 -7.8521 2.00000 99 -7.8020 2.00000 100 -7.7830 2.00000 101 -7.5920 2.00000 102 -7.5599 2.00000 103 -7.5504 2.00000 104 -7.5357 2.00000 105 -7.3794 2.00000 106 -7.3691 2.00000 107 -7.2863 2.00000 108 -7.2339 2.00000 109 -7.1886 2.00000 110 -7.1802 2.00000 111 -7.1202 2.00000 112 -7.0848 2.00000 113 -7.0290 2.00000 114 -7.0172 2.00000 115 -6.9441 2.00000 116 -6.9159 2.00000 117 -6.7233 2.00000 118 -6.6970 2.00000 119 -6.6738 2.00000 120 -6.6265 2.00000 121 -6.4790 2.00000 122 -6.4770 2.00000 123 -6.3425 2.00000 124 -6.3172 2.00000 125 -6.1459 2.00000 126 -6.1244 2.00000 127 -5.6375 2.00000 128 -5.6272 2.00000 129 -5.4377 2.00000 130 -5.4139 2.00000 131 -5.2915 2.00000 132 -5.2567 2.00000 133 -5.2478 2.00000 134 -5.1685 2.00000 135 -5.0131 2.00000 136 -4.9806 2.00000 137 -4.8726 2.00000 138 -4.8332 2.00000 139 -4.7418 2.00000 140 -4.6141 2.00000 141 -4.5077 2.00000 142 -4.4924 2.00000 143 -4.3906 2.00000 144 -4.3425 2.00000 145 -4.1837 2.00000 146 -4.1824 2.00000 147 -4.0928 2.00000 148 -4.0621 2.00000 149 -3.9718 2.00000 150 -3.9429 2.00000 151 -3.8903 2.00000 152 -3.8881 2.00000 153 -3.4535 2.00000 154 -3.4011 2.00000 155 -2.5951 2.00000 156 -2.5411 2.00000 157 -2.3457 2.00000 158 -2.3235 2.00000 159 -2.1368 1.80192 160 -2.1283 1.70472 161 -1.7188 0.00000 162 -1.6886 0.00000 163 -0.7559 0.00000 164 -0.6609 0.00000 165 0.3098 0.00000 166 0.3902 0.00000 167 1.1218 0.00000 168 1.1273 0.00000 169 1.6227 0.00000 170 1.7110 0.00000 171 1.8303 0.00000 172 1.8387 0.00000 173 2.1216 0.00000 174 2.2065 0.00000 175 2.4799 0.00000 176 2.6070 0.00000 177 2.7026 0.00000 178 2.7758 0.00000 179 2.9212 0.00000 180 2.9872 0.00000 181 3.2988 0.00000 182 3.3544 0.00000 183 3.4279 0.00000 184 3.4630 0.00000 185 3.5960 0.00000 186 3.6796 0.00000 187 3.7886 0.00000 188 3.7999 0.00000 189 3.8337 0.00000 190 3.8799 0.00000 191 3.9639 0.00000 192 3.9800 0.00000 193 4.0882 0.00000 194 4.1458 0.00000 195 4.2822 0.00000 196 4.3804 0.00000 197 4.4027 0.00000 198 4.4547 0.00000 199 4.5662 0.00000 200 4.5779 0.00000 201 4.6184 0.00000 202 4.7302 0.00000 203 4.7925 0.00000 204 4.8000 0.00000 205 4.8766 0.00000 206 4.9406 0.00000 207 5.0529 0.00000 208 5.0664 0.00000 209 5.1543 0.00000 210 5.2582 0.00000 211 5.3119 0.00000 212 5.3660 0.00000 213 5.4095 0.00000 214 5.4316 0.00000 215 5.5301 0.00000 216 5.5761 0.00000 217 5.5819 0.00000 218 5.6446 0.00000 219 5.7070 0.00000 220 5.7494 0.00000 221 5.8081 0.00000 222 5.8308 0.00000 223 5.9178 0.00000 224 5.9803 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.001 -0.001 0.000 0.004 -0.003 9.673 30.918 0.001 0.007 -0.005 0.002 0.015 -0.010 0.000 0.001 6.928 0.001 -0.000 10.355 0.002 -0.001 0.001 0.007 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.005 -0.000 0.001 6.927 -0.001 0.001 10.355 0.000 0.002 10.355 0.002 -0.001 14.564 0.003 -0.001 0.004 0.015 0.002 10.357 0.001 0.003 14.566 0.002 -0.003 -0.010 -0.001 0.001 10.355 -0.001 0.002 14.563 -0.000 -0.001 -0.002 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.004 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.006 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.004 0.007 -0.000 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 -0.008 -0.023 0.011 0.001 0.003 -0.002 0.005 0.000 -0.010 -0.009 0.007 -0.042 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.008 0.000 0.102 -0.001 0.002 -0.011 0.000 -0.000 -0.001 0.002 0.002 -0.002 -0.003 -0.023 0.000 -0.001 0.098 -0.005 0.000 -0.011 0.001 -0.002 0.000 0.004 0.008 -0.010 0.011 -0.001 0.002 -0.005 0.110 -0.000 0.001 -0.012 -0.004 -0.002 0.003 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.005 -0.000 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.013 0.000 -0.000 0.002 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.013 -0.010 0.000 0.002 0.004 0.003 -0.000 -0.000 -0.000 0.003 0.003 0.017 -0.011 0.010 -0.009 0.001 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.004 0.007 -0.000 -0.003 -0.010 0.003 0.000 0.001 -0.000 0.013 0.013 0.010 -0.004 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289500 Edisp (eV): -5.05091 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78567.37475 78176.88897-84863.32434 -95.42050 757.17047 251.72957 Hartree 83246.63072 83370.76605-77417.04859 -92.39311 421.61003 174.73714 E(xc) -1467.59856 -1471.14255 -1472.01850 -0.14550 1.90863 0.47364 Local ************************157945.94944 196.33325 -1109.09074 -413.28507 n-local -844.01287 -842.39876 -850.70916 1.09843 4.05107 0.13389 augment 202.18607 215.27895 218.10537 -0.63450 -4.54242 -0.82177 Kinetic 5995.18011 6179.83702 6228.07881 -9.62803 -69.21637 -10.64887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.34780 -6.93400 -5.99173 -0.01576 0.18481 0.04786 ------------------------------------------------------------------------------------- Total 2.40856 -0.44170 -4.22005 -0.80572 2.07547 2.36639 in kB 2.07908 -0.38127 -3.64275 -0.69550 1.79155 2.04267 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.471E+01 -.354E+01 0.147E+03 -.423E+01 0.338E+01 -.148E+03 -.408E+00 0.259E+00 0.763E+00 0.644E-03 -.160E-02 0.816E-02 0.471E+01 -.354E+01 0.147E+03 -.423E+01 0.338E+01 -.148E+03 -.408E+00 0.259E+00 0.763E+00 -.186E-03 0.216E-02 0.883E-02 0.184E+01 -.556E+01 -.273E+03 -.192E+01 0.558E+01 0.271E+03 0.184E+00 0.105E+00 0.168E+01 -.293E-04 -.942E-04 0.871E-02 0.184E+01 -.556E+01 -.273E+03 -.192E+01 0.558E+01 0.271E+03 0.184E+00 0.105E+00 0.168E+01 -.380E-04 -.106E-04 0.876E-02 0.833E+01 -.165E+02 -.262E+03 -.966E+01 0.173E+02 0.258E+03 0.143E+01 -.799E+00 0.413E+01 -.499E-03 -.125E-02 0.374E-01 0.856E+01 0.100E+02 0.100E+04 -.953E+01 -.109E+02 -.101E+04 0.935E+00 0.984E+00 0.569E+01 -.400E-02 -.381E-02 0.204E-01 0.833E+01 -.165E+02 -.262E+03 -.966E+01 0.173E+02 0.258E+03 0.143E+01 -.799E+00 0.413E+01 -.272E-03 -.561E-03 0.386E-01 0.856E+01 0.100E+02 0.100E+04 -.953E+01 -.109E+02 -.101E+04 0.935E+00 0.984E+00 0.569E+01 -.915E-03 0.152E-02 -.107E-02 -.155E+03 0.114E+03 -.329E+03 0.186E+03 -.136E+03 0.331E+03 -.303E+02 0.221E+02 -.264E+01 0.418E-03 -.107E-02 0.377E-01 0.201E+03 -.181E+03 0.111E+04 -.230E+03 0.214E+03 -.112E+04 0.300E+02 -.331E+02 0.135E+02 -.277E-02 -.266E-02 -.931E-03 -.155E+03 0.114E+03 -.329E+03 0.186E+03 -.136E+03 0.331E+03 -.303E+02 0.221E+02 -.264E+01 0.426E-03 -.964E-03 0.367E-01 0.201E+03 -.181E+03 0.111E+04 -.230E+03 0.214E+03 -.112E+04 0.300E+02 -.331E+02 0.135E+02 -.185E-01 0.206E-01 0.426E-04 0.157E+02 -.123E+03 -.703E+03 -.191E+02 0.144E+03 0.732E+03 0.350E+01 -.207E+02 -.294E+02 -.197E-02 -.271E-02 0.403E-01 -.272E+00 0.211E+03 0.128E+04 0.102E+01 -.248E+03 -.132E+04 -.790E+00 0.365E+02 0.385E+02 -.204E-02 -.220E-01 -.249E-01 0.157E+02 -.123E+03 -.703E+03 -.191E+02 0.144E+03 0.732E+03 0.350E+01 -.207E+02 -.294E+02 -.189E-02 -.212E-02 0.406E-01 -.273E+00 0.211E+03 0.128E+04 0.102E+01 -.248E+03 -.132E+04 -.790E+00 0.365E+02 0.385E+02 -.182E-02 0.350E-02 -.140E-01 -.358E+02 -.130E+03 0.207E+03 0.432E+02 0.153E+03 -.248E+03 -.757E+01 -.233E+02 0.423E+02 -.150E-02 0.142E-02 0.360E-01 0.653E+02 0.115E+03 0.554E+03 -.723E+02 -.130E+03 -.524E+03 0.700E+01 0.150E+02 -.296E+02 -.129E-01 -.158E-01 0.383E-01 -.358E+02 -.130E+03 0.207E+03 0.432E+02 0.153E+03 -.248E+03 -.757E+01 -.233E+02 0.423E+02 -.975E-03 0.406E-02 0.372E-01 0.653E+02 0.115E+03 0.554E+03 -.723E+02 -.130E+03 -.524E+03 0.700E+01 0.150E+02 -.296E+02 -.689E-02 0.126E-02 0.144E-01 0.193E+03 0.125E+03 -.253E+03 -.229E+03 -.151E+03 0.251E+03 0.359E+02 0.262E+02 0.181E+01 -.126E-02 -.346E-02 0.368E-01 -.266E+03 -.898E+02 0.100E+04 0.305E+03 0.107E+03 -.101E+04 -.386E+02 -.168E+02 0.292E+01 0.183E-01 0.972E-02 0.108E-01 0.193E+03 0.125E+03 -.253E+03 -.229E+03 -.151E+03 0.251E+03 0.359E+02 0.262E+02 0.181E+01 -.101E-02 -.350E-02 0.385E-01 -.266E+03 -.898E+02 0.100E+04 0.305E+03 0.107E+03 -.101E+04 -.386E+02 -.168E+02 0.292E+01 0.513E-03 -.194E-02 0.413E-02 -.103E+02 -.223E+02 0.215E+03 -.972E+01 0.235E+02 -.248E+03 0.199E+02 -.110E+01 0.331E+02 0.794E-03 0.169E-02 0.305E-01 0.308E+02 0.410E+02 0.597E+03 -.253E+02 -.524E+02 -.567E+03 -.556E+01 0.116E+02 -.298E+02 0.347E-02 -.144E-01 0.165E-01 -.103E+02 -.223E+02 0.215E+03 -.972E+01 0.235E+02 -.248E+03 0.199E+02 -.110E+01 0.331E+02 0.174E-02 0.652E-02 0.291E-01 0.308E+02 0.410E+02 0.597E+03 -.253E+02 -.524E+02 -.567E+03 -.556E+01 0.116E+02 -.298E+02 -.470E-02 0.340E-02 0.196E-01 -.376E+02 0.372E+02 0.285E+02 0.759E+02 -.527E+02 -.282E+02 -.384E+02 0.154E+02 -.492E+00 -.562E-02 0.248E-02 0.364E-01 0.458E+02 -.513E+02 0.758E+03 -.706E+02 0.593E+02 -.744E+03 0.248E+02 -.809E+01 -.141E+02 0.545E-02 0.160E-01 0.191E-01 -.376E+02 0.372E+02 0.285E+02 0.759E+02 -.527E+02 -.282E+02 -.384E+02 0.154E+02 -.492E+00 -.478E-02 -.117E-02 0.367E-01 0.458E+02 -.513E+02 0.758E+03 -.706E+02 0.593E+02 -.744E+03 0.248E+02 -.809E+01 -.141E+02 -.739E-03 -.848E-02 0.184E-01 0.500E+02 -.832E+01 0.211E+03 -.758E+02 0.249E+02 -.187E+03 0.256E+02 -.166E+02 -.237E+02 0.142E-01 -.268E-02 0.271E-01 -.404E+02 0.838E+00 0.486E+03 0.259E+02 -.185E+02 -.460E+03 0.143E+02 0.176E+02 -.265E+02 0.132E-01 0.404E-02 0.295E-01 0.500E+02 -.832E+01 0.211E+03 -.758E+02 0.249E+02 -.187E+03 0.256E+02 -.166E+02 -.237E+02 0.128E-01 -.872E-04 0.370E-01 -.404E+02 0.835E+00 0.486E+03 0.259E+02 -.185E+02 -.460E+03 0.143E+02 0.176E+02 -.265E+02 0.707E-02 0.804E-02 0.184E-01 0.217E+02 0.180E+02 -.761E+03 -.339E+02 -.197E+02 0.788E+03 0.122E+02 0.184E+01 -.262E+02 0.159E-02 0.180E-02 0.284E-01 -.452E+02 0.248E+01 -.992E+03 0.308E+02 0.145E+02 0.961E+03 0.143E+02 -.168E+02 0.309E+02 0.272E-02 0.365E-02 0.234E-01 0.217E+02 0.180E+02 -.761E+03 -.339E+02 -.197E+02 0.788E+03 0.122E+02 0.184E+01 -.262E+02 0.160E-02 0.218E-02 0.283E-01 -.452E+02 0.248E+01 -.992E+03 0.308E+02 0.145E+02 0.961E+03 0.143E+02 -.168E+02 0.309E+02 0.273E-02 0.371E-02 0.235E-01 0.534E+00 -.845E+01 -.827E+03 0.945E+01 -.618E+01 0.855E+03 -.101E+02 0.143E+02 -.284E+02 0.102E-02 0.575E-02 0.301E-01 -.961E+01 0.915E+01 -.104E+04 0.454E+02 -.146E+01 0.105E+04 -.358E+02 -.764E+01 -.736E+01 -.250E-02 0.162E-02 0.206E-01 0.534E+00 -.845E+01 -.827E+03 0.945E+01 -.618E+01 0.855E+03 -.101E+02 0.143E+02 -.284E+02 0.104E-02 0.542E-02 0.302E-01 -.961E+01 0.915E+01 -.104E+04 0.454E+02 -.146E+01 0.105E+04 -.358E+02 -.764E+01 -.736E+01 -.249E-02 0.161E-02 0.204E-01 0.958E+01 -.548E+02 -.106E+04 -.120E+02 0.719E+02 0.102E+04 0.240E+01 -.170E+02 0.404E+02 -.109E-02 0.175E-02 0.126E-01 -.138E+02 0.309E+01 -.501E+03 0.174E+02 -.235E+01 0.530E+03 -.373E+01 -.719E+00 -.291E+02 0.246E-02 0.250E-02 0.335E-01 0.958E+01 -.548E+02 -.106E+04 -.120E+02 0.719E+02 0.102E+04 0.240E+01 -.170E+02 0.404E+02 -.109E-02 0.166E-02 0.126E-01 -.138E+02 0.309E+01 -.501E+03 0.174E+02 -.235E+01 0.530E+03 -.373E+01 -.719E+00 -.291E+02 0.256E-02 0.229E-02 0.327E-01 0.164E+01 -.339E+02 -.471E+02 -.317E+01 0.385E+02 0.538E+02 0.154E+01 -.455E+01 -.671E+01 -.669E-04 0.125E-03 0.628E-02 0.816E+00 0.212E+02 0.186E+03 0.139E+01 -.245E+02 -.192E+03 -.216E+01 0.324E+01 0.606E+01 0.512E-03 -.204E-02 0.153E-02 0.164E+01 -.339E+02 -.471E+02 -.317E+01 0.385E+02 0.538E+02 0.154E+01 -.455E+01 -.671E+01 -.865E-05 0.498E-03 0.598E-02 0.820E+00 0.212E+02 0.186E+03 0.139E+01 -.245E+02 -.192E+03 -.216E+01 0.324E+01 0.606E+01 -.278E-02 0.230E-02 0.351E-02 -.609E+02 0.237E+02 0.236E+02 0.681E+02 -.280E+02 -.227E+02 -.713E+01 0.416E+01 -.876E+00 0.176E-03 -.501E-03 0.540E-02 0.365E+02 -.220E+02 0.124E+03 -.413E+02 0.269E+02 -.126E+03 0.478E+01 -.501E+01 0.158E+01 -.915E-04 -.239E-02 0.388E-02 -.609E+02 0.237E+02 0.236E+02 0.681E+02 -.280E+02 -.227E+02 -.713E+01 0.416E+01 -.876E+00 0.420E-03 0.339E-03 0.527E-02 0.365E+02 -.220E+02 0.124E+03 -.413E+02 0.269E+02 -.126E+03 0.478E+01 -.501E+01 0.158E+01 -.929E-03 0.139E-02 0.225E-02 0.491E+02 0.329E+02 0.268E+02 -.561E+02 -.372E+02 -.280E+02 0.686E+01 0.421E+01 0.114E+01 -.649E-04 0.492E-03 0.595E-02 -.328E+02 -.269E+02 0.122E+03 0.388E+02 0.308E+02 -.122E+03 -.594E+01 -.392E+01 -.126E+00 0.103E-02 0.197E-02 0.203E-02 0.491E+02 0.329E+02 0.268E+02 -.561E+02 -.372E+02 -.280E+02 0.686E+01 0.421E+01 0.114E+01 0.439E-04 -.141E-03 0.589E-02 -.328E+02 -.269E+02 0.122E+03 0.388E+02 0.308E+02 -.122E+03 -.594E+01 -.392E+01 -.126E+00 -.104E-02 -.170E-02 0.357E-02 0.263E+02 -.531E+02 -.155E+02 -.285E+02 0.607E+02 0.178E+02 0.227E+01 -.753E+01 -.225E+01 -.261E-03 0.206E-03 0.605E-02 -.136E+02 0.266E+02 0.195E+03 0.145E+02 -.323E+02 -.200E+03 -.979E+00 0.573E+01 0.515E+01 0.139E-02 0.460E-02 0.174E-02 0.263E+02 -.531E+02 -.155E+02 -.285E+02 0.607E+02 0.178E+02 0.227E+01 -.753E+01 -.225E+01 -.154E-03 -.224E-03 0.638E-02 -.136E+02 0.266E+02 0.195E+03 0.145E+02 -.323E+02 -.200E+03 -.979E+00 0.573E+01 0.515E+01 -.438E-03 -.170E-02 0.121E-02 -.670E+02 0.655E+01 0.407E+02 0.755E+02 -.760E+01 -.407E+02 -.823E+01 0.966E+00 -.101E+00 -.425E-03 -.504E-04 0.437E-02 0.471E+01 -.706E+01 0.152E+03 -.780E+01 0.785E+01 -.158E+03 0.328E+01 -.894E+00 0.508E+01 0.268E-02 -.199E-03 0.580E-02 -.670E+02 0.655E+01 0.407E+02 0.755E+02 -.760E+01 -.407E+02 -.823E+01 0.966E+00 -.101E+00 -.236E-03 0.278E-03 0.606E-02 0.471E+01 -.707E+01 0.152E+03 -.780E+01 0.785E+01 -.158E+03 0.328E+01 -.894E+00 0.508E+01 0.231E-04 0.593E-03 0.178E-02 0.270E+02 0.331E+02 0.962E+02 -.289E+02 -.375E+02 -.101E+03 0.208E+01 0.428E+01 0.484E+01 0.523E-03 -.210E-03 0.307E-02 -.634E+02 -.434E+02 0.105E+03 0.703E+02 0.481E+02 -.106E+03 -.675E+01 -.464E+01 0.115E+01 0.293E-03 0.605E-04 0.425E-02 0.270E+02 0.331E+02 0.962E+02 -.289E+02 -.375E+02 -.101E+03 0.208E+01 0.428E+01 0.484E+01 0.475E-05 -.428E-03 0.574E-02 -.634E+02 -.434E+02 0.105E+03 0.703E+02 0.481E+02 -.106E+03 -.675E+01 -.464E+01 0.115E+01 -.286E-03 -.197E-03 0.294E-02 0.164E+02 -.193E+02 -.635E+02 -.180E+02 0.234E+02 0.590E+02 0.151E+01 -.413E+01 0.437E+01 0.135E-03 -.280E-03 0.598E-02 0.311E+02 0.595E+02 -.225E+03 -.351E+02 -.653E+02 0.230E+03 0.416E+01 0.566E+01 -.454E+01 0.361E-03 0.492E-03 0.158E-02 0.164E+02 -.193E+02 -.635E+02 -.180E+02 0.234E+02 0.590E+02 0.151E+01 -.413E+01 0.437E+01 0.135E-03 -.206E-03 0.592E-02 0.311E+02 0.595E+02 -.225E+03 -.351E+02 -.653E+02 0.230E+03 0.416E+01 0.566E+01 -.454E+01 0.361E-03 0.490E-03 0.160E-02 -.380E+02 0.202E+02 -.898E+02 0.434E+02 -.236E+02 0.873E+02 -.529E+01 0.330E+01 0.250E+01 -.137E-03 0.118E-03 0.551E-02 -.818E+02 -.114E+02 -.198E+03 0.896E+02 0.122E+02 0.201E+03 -.789E+01 -.952E+00 -.232E+01 -.443E-03 0.389E-04 0.228E-02 -.380E+02 0.202E+02 -.898E+02 0.434E+02 -.236E+02 0.873E+02 -.529E+01 0.330E+01 0.250E+01 -.129E-03 0.203E-03 0.551E-02 -.818E+02 -.114E+02 -.198E+03 0.896E+02 0.122E+02 0.201E+03 -.789E+01 -.952E+00 -.232E+01 -.440E-03 0.458E-04 0.230E-02 0.314E+02 0.113E+02 -.967E+02 -.360E+02 -.139E+02 0.937E+02 0.469E+01 0.268E+01 0.304E+01 0.184E-04 0.206E-03 0.547E-02 0.744E+02 -.281E+02 -.206E+03 -.816E+02 0.308E+02 0.209E+03 0.714E+01 -.276E+01 -.295E+01 0.244E-03 -.159E-05 0.234E-02 0.314E+02 0.113E+02 -.967E+02 -.360E+02 -.139E+02 0.937E+02 0.469E+01 0.268E+01 0.304E+01 0.189E-04 0.132E-03 0.547E-02 0.744E+02 -.281E+02 -.206E+03 -.816E+02 0.308E+02 0.209E+03 0.714E+01 -.276E+01 -.295E+01 0.246E-03 -.611E-05 0.232E-02 -.702E+01 -.631E+02 -.893E+02 0.791E+01 0.709E+02 0.856E+02 -.863E+00 -.756E+01 0.351E+01 -.291E-04 -.189E-03 0.541E-02 0.667E+01 0.465E+02 -.126E+03 -.826E+01 -.521E+02 0.122E+03 0.150E+01 0.558E+01 0.404E+01 -.548E-04 0.282E-03 0.422E-02 -.702E+01 -.631E+02 -.893E+02 0.791E+01 0.709E+02 0.856E+02 -.863E+00 -.756E+01 0.351E+01 -.238E-04 -.240E-03 0.547E-02 0.667E+01 0.465E+02 -.126E+03 -.826E+01 -.521E+02 0.122E+03 0.150E+01 0.558E+01 0.404E+01 -.518E-04 0.297E-03 0.418E-02 0.665E+02 0.153E+02 -.231E+03 -.730E+02 -.171E+02 0.236E+03 0.634E+01 0.187E+01 -.489E+01 0.559E-03 0.208E-03 -.589E-03 0.363E+02 0.601E+01 -.260E+02 -.428E+02 -.693E+01 0.221E+02 0.656E+01 0.968E+00 0.376E+01 0.192E-03 0.904E-04 0.621E-02 0.665E+02 0.153E+02 -.231E+03 -.730E+02 -.171E+02 0.236E+03 0.634E+01 0.187E+01 -.489E+01 0.561E-03 0.200E-03 -.589E-03 0.363E+02 0.601E+01 -.260E+02 -.428E+02 -.693E+01 0.221E+02 0.656E+01 0.968E+00 0.376E+01 0.219E-03 0.549E-04 0.604E-02 -.696E+02 0.524E+01 -.228E+03 0.767E+02 -.629E+01 0.233E+03 -.691E+01 0.104E+01 -.448E+01 -.779E-03 0.183E-03 -.396E-03 -.321E+02 0.498E+01 -.138E+02 0.379E+02 -.561E+01 0.907E+01 -.584E+01 0.699E+00 0.476E+01 -.110E-03 0.576E-04 0.621E-02 -.696E+02 0.524E+01 -.228E+03 0.767E+02 -.629E+01 0.233E+03 -.691E+01 0.104E+01 -.448E+01 -.778E-03 0.191E-03 -.397E-03 -.321E+02 0.498E+01 -.138E+02 0.379E+02 -.561E+01 0.907E+01 -.584E+01 0.699E+00 0.476E+01 -.120E-03 0.102E-03 0.643E-02 ----------------------------------------------------------------------------------------------- -.318E+02 -.354E+01 0.185E+02 -.782E-12 0.391E-13 0.375E-12 0.318E+02 0.351E+01 -.198E+02 0.126E-01 0.355E-01 0.127E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09648 -0.08883 15.19787 0.079141 0.100731 -0.093489 3.50875 4.86146 15.19787 0.079141 0.100731 -0.093489 6.77619 9.02854 21.08029 0.096839 0.109820 -0.139085 3.17096 4.07824 21.08029 0.096839 0.109820 -0.139085 3.20922 8.12719 18.47803 0.090559 0.041223 -0.236692 3.98506 1.81405 12.46020 -0.046675 0.075896 -0.016549 6.81445 3.17690 18.47803 0.090559 0.041223 -0.236692 0.37982 6.76435 12.46020 -0.046675 0.075896 -0.016549 0.78480 2.26071 18.73569 -0.057345 0.092609 -0.086528 6.60074 7.83806 12.23202 0.021117 -0.076986 0.007226 4.39004 7.21101 18.73569 -0.057345 0.092609 -0.086528 2.99551 2.88776 12.23202 0.021117 -0.076986 0.007226 3.10990 9.05427 19.68101 0.010023 0.025668 0.219277 4.00182 0.79796 11.42538 -0.046993 0.031767 0.080888 6.71514 4.10397 19.68101 0.010023 0.025668 0.219277 0.39659 5.74825 11.42538 -0.046993 0.031767 0.080888 3.45321 8.88111 17.24863 -0.174170 -0.239751 0.354536 3.65191 1.15458 13.83589 0.001800 -0.038366 -0.015856 7.05844 3.93081 17.24863 -0.174170 -0.239751 0.354536 0.04668 6.10488 13.83589 0.001800 -0.038366 -0.015856 1.98108 7.29967 18.46473 0.107890 0.065377 -0.050079 5.34953 2.42824 12.65449 -0.089037 0.016521 0.009693 5.58632 2.34937 18.46473 0.107890 0.065377 -0.050079 1.74430 7.37853 12.65449 -0.089037 0.016521 0.009693 1.47441 0.72731 16.36434 -0.112521 0.160340 0.042270 5.42011 9.06081 14.25208 -0.090964 0.174945 0.088459 5.07965 5.67760 16.36434 -0.112521 0.160340 0.042270 1.81487 4.11052 14.25208 -0.090964 0.174945 0.088459 2.41829 4.93446 17.05498 -0.014671 -0.014866 -0.154280 4.94727 4.85681 13.78714 -0.105923 -0.113792 -0.093311 6.02352 -0.01584 17.05498 -0.014671 -0.014866 -0.154280 1.34203 9.80710 13.78714 -0.105923 -0.113792 -0.093311 0.31958 7.83178 15.80196 -0.187890 -0.002816 -0.026168 6.60745 1.93962 14.85002 -0.256872 -0.041866 -0.151142 3.92482 2.88148 15.80196 -0.187890 -0.002816 -0.026168 3.00222 6.88992 14.85002 -0.256872 -0.041866 -0.151142 1.02632 0.46135 20.49200 0.012530 0.084826 0.139639 1.05389 7.92075 22.10410 0.014172 0.187461 0.017055 4.63156 5.41164 20.49200 0.012530 0.084826 0.139639 4.65912 2.97045 22.10410 0.014172 0.187461 0.017055 1.50354 5.21141 20.80844 -0.082044 -0.268708 -0.080552 1.98089 2.52268 21.99399 -0.046071 0.063242 0.033409 5.10877 0.26111 20.80844 -0.082044 -0.268708 -0.080552 5.58612 7.47298 21.99399 -0.046071 0.063242 0.033409 3.15232 5.25090 23.02650 -0.061063 0.021163 0.040801 3.24725 2.85486 19.50028 -0.087220 0.025662 -0.016469 6.75756 0.30061 23.02650 -0.061063 0.021163 0.040801 6.85249 7.80516 19.50028 -0.087220 0.025662 -0.016469 1.31160 1.25121 17.17074 -0.013511 0.018036 0.000932 5.72128 8.61868 13.39959 0.064646 -0.056567 -0.052087 4.91683 6.20150 17.17074 -0.013511 0.018036 0.000932 2.11605 3.66838 13.39959 0.064646 -0.056567 -0.052087 2.31389 0.24612 16.49284 0.035015 -0.111256 0.037214 4.75053 9.77545 14.01183 0.042182 -0.134652 0.024853 5.91912 5.19641 16.49284 0.035015 -0.111256 0.037214 1.14530 4.82515 14.01183 0.042182 -0.134652 0.024853 1.57908 4.44376 16.92345 -0.102770 -0.074833 -0.022217 5.79268 5.39861 13.79940 -0.056257 -0.075207 -0.036754 5.18431 9.39405 16.92345 -0.102770 -0.074833 -0.022217 2.18744 0.44832 13.79940 -0.056257 -0.075207 -0.036754 2.12673 5.83080 17.31924 0.038412 0.099885 0.089265 5.08533 4.12443 13.13368 -0.038818 0.039197 0.096939 5.73196 0.88050 17.31924 0.038412 0.099885 0.089265 1.48009 9.07472 13.13368 -0.038818 0.039197 0.096939 1.28838 7.71263 15.80446 0.282619 -0.055559 -0.091952 6.06226 2.09918 13.98508 0.166219 -0.118690 0.047268 4.89361 2.76234 15.80446 0.282619 -0.055559 -0.091952 2.45702 7.04948 13.98508 0.166219 -0.118690 0.047268 0.03467 7.19045 15.06466 0.181061 -0.018790 0.063364 0.19214 2.48902 14.70382 0.164159 0.096182 0.113854 3.63990 2.24015 15.06466 0.181061 -0.018790 0.063364 3.79737 7.43932 14.70382 0.164159 0.096182 0.113854 0.78998 1.14765 19.76323 -0.041846 -0.048096 -0.066316 0.59680 7.25945 22.65500 0.195262 -0.168828 0.040230 4.39521 6.09794 19.76323 -0.041846 -0.048096 -0.066316 4.20203 2.30916 22.65500 0.195262 -0.168828 0.040230 1.82463 9.86469 20.10622 0.025018 -0.114157 -0.012746 1.97761 8.02001 22.40012 -0.095377 -0.117077 -0.054673 5.42986 4.91439 20.10622 0.025018 -0.114157 -0.012746 5.58285 3.06971 22.40012 -0.095377 -0.117077 -0.054673 0.72793 4.77304 20.29263 0.121062 0.040274 0.038769 1.12471 2.84167 22.33560 0.001292 -0.045144 0.028628 4.33317 -0.17725 20.29263 0.121062 0.040274 0.038769 4.72994 7.79196 22.33560 0.001292 -0.045144 0.028628 1.60350 6.08783 20.39460 0.032138 0.198318 -0.185828 1.74071 1.72848 21.41563 -0.061756 0.029283 0.042242 5.20873 1.13753 20.39460 0.032138 0.198318 -0.185828 5.34595 6.67877 21.41563 -0.061756 0.029283 0.042242 2.41519 5.02062 23.62407 -0.143702 0.033075 -0.020017 2.39591 2.72823 19.00413 0.022572 0.050990 -0.047199 6.02043 0.07033 23.62407 -0.143702 0.033075 -0.020017 6.00115 7.67853 19.00413 0.022572 0.050990 -0.047199 0.34432 0.16813 23.57173 0.190379 -0.026237 -0.004219 0.40741 7.71523 18.86869 0.017389 0.079756 0.097398 3.94955 5.11842 23.57173 0.190379 -0.026237 -0.004219 4.01264 2.76494 18.86869 0.017389 0.079756 0.097398 ----------------------------------------------------------------------------------- total drift: 0.000965 -0.000579 0.003276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5288171185 eV energy without entropy= -502.4875804562 energy(sigma->0) = -502.50819879 d Force = 0.1107951E-01[ 0.446E-03, 0.217E-01] d Energy = 0.1104243E-01 0.371E-04 d Force = 0.5514923E+01[ 0.561E+01, 0.542E+01] d Ewald = 0.5514656E+01 0.267E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2152423E-01 (-0.6772884E+00) number of electron 319.9999994 magnetization augmentation part 24.2748481 magnetization free energy = -0.497499434895E+03 energy without entropy= -0.497459003509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1329034E-01 (-0.1357348E-01) number of electron 319.9999994 magnetization augmentation part 24.2496251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7636 0.7636 free energy = -0.497512725238E+03 energy without entropy= -0.497463763465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2323757E-01 (-0.2740269E-02) number of electron 319.9999994 magnetization augmentation part 24.3233335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5944 0.9951 0.1938 free energy = -0.497535962810E+03 energy without entropy= -0.497516067270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1711889E-01 (-0.6399264E-02) number of electron 319.9999994 magnetization augmentation part 24.3103933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4530 1.0189 0.1701 0.1701 free energy = -0.497518843919E+03 energy without entropy= -0.497495686442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5963331E-02 (-0.3257224E-02) number of electron 319.9999994 magnetization augmentation part 24.2973963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 1.3412 0.9506 0.2837 0.1129 free energy = -0.497512880588E+03 energy without entropy= -0.497482448446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1900130E-01 (-0.9898992E-03) number of electron 319.9999994 magnetization augmentation part 24.1428154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 2.0335 0.9666 0.2502 0.2502 0.1111 free energy = -0.497531881886E+03 energy without entropy= -0.497466606461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2028959E-01 (-0.2801537E-03) number of electron 319.9999994 magnetization augmentation part 24.2968717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.3675 0.8912 0.8912 0.2388 0.2388 0.1113 free energy = -0.497511592296E+03 energy without entropy= -0.497479906309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8052797E-03 (-0.7056650E-04) number of electron 319.9999994 magnetization augmentation part 24.2819590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 2.2824 1.3294 1.0658 0.6965 0.2387 0.2387 0.1113 free energy = -0.497510787016E+03 energy without entropy= -0.497472973665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7923217E-04 (-0.1222943E-04) number of electron 319.9999994 magnetization augmentation part 24.2671501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 2.4249 1.8936 1.0623 0.7889 0.7889 0.2383 0.2383 0.1113 free energy = -0.497510707784E+03 energy without entropy= -0.497467373803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4558981E-04 (-0.4373292E-05) number of electron 319.9999994 magnetization augmentation part 24.2658354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 2.5577 2.0144 1.0214 0.8596 0.8596 0.8450 0.2385 0.2385 0.1113 free energy = -0.497510753374E+03 energy without entropy= -0.497466868135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1892793E-04 (-0.7954224E-06) number of electron 319.9999994 magnetization augmentation part 24.2651541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 2.7373 2.2015 1.1601 1.1601 0.9738 0.7798 0.7798 0.2384 0.2384 0.1113 free energy = -0.497510772302E+03 energy without entropy= -0.497466684201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1238518E-03 (-0.2119337E-05) number of electron 319.9999994 magnetization augmentation part 24.2709990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 2.7056 2.1359 1.3178 1.3178 1.0099 0.7863 0.7863 0.7708 0.2384 0.2384 0.1113 free energy = -0.497510648450E+03 energy without entropy= -0.497468569869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1081845E-04 (-0.4161568E-06) number of electron 319.9999994 magnetization augmentation part 24.2726144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 2.7921 2.1185 1.2656 1.2656 0.1113 0.2384 0.2384 1.0017 0.8157 0.8157 0.8041 0.8041 free energy = -0.497510637632E+03 energy without entropy= -0.497469155596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9554315E-06 (-0.1488273E-06) number of electron 319.9999994 magnetization augmentation part 24.2726144 magnetization free energy = -0.497510636676E+03 energy without entropy= -0.497469308173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3315 2 -41.3315 3 -44.4629 4 -44.4629 5 -99.3545 6 -96.2126 7 -99.3545 8 -96.2126 9 -79.2124 10 -75.9687 11 -79.2124 12 -75.9686 13 -79.2515 14 -75.7121 15 -79.2515 16 -75.7121 17 -78.6841 18 -76.2917 19 -78.6841 20 -76.2917 21 -78.9392 22 -76.1715 23 -78.9392 24 -76.1715 25 -78.1290 26 -76.9918 27 -78.1289 28 -76.9918 29 -78.2095 30 -76.5509 31 -78.2095 32 -76.5509 33 -77.3811 34 -77.3056 35 -77.3812 36 -77.3056 37 -80.0713 38 -81.5030 39 -80.0713 40 -81.5030 41 -80.0879 42 -80.9835 43 -80.0879 44 -80.9835 45 -81.6086 46 -79.5024 47 -81.6086 48 -79.5024 49 -42.0613 50 -39.9598 51 -42.0613 52 -39.9598 53 -41.8413 54 -40.0864 55 -41.8413 56 -40.0865 57 -41.8643 58 -39.7165 59 -41.8643 60 -39.7165 61 -41.9781 62 -39.9631 63 -41.9781 64 -39.9631 65 -41.2859 66 -39.8318 67 -41.2859 68 -39.8318 69 -40.2406 70 -41.1189 71 -40.2406 72 -41.1189 73 -42.8087 74 -45.2022 75 -42.8087 76 -45.2022 77 -42.9775 78 -45.3432 79 -42.9775 80 -45.3432 81 -42.6988 82 -45.0002 83 -42.6988 84 -45.0002 85 -43.8891 86 -43.8025 87 -43.8891 88 -43.8025 89 -45.4027 90 -42.8313 91 -45.4027 92 -42.8313 93 -45.3586 94 -42.6597 95 -45.3586 96 -42.6597 E-fermi : -2.0882 XC(G=0): -4.3869 alpha+bet : -3.1374 Fermi energy: -2.0881660352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7310 2.00000 2 -27.7159 2.00000 3 -26.3360 2.00000 4 -26.3019 2.00000 5 -26.1385 2.00000 6 -26.1112 2.00000 7 -25.6074 2.00000 8 -25.6007 2.00000 9 -24.8084 2.00000 10 -24.7209 2.00000 11 -24.6308 2.00000 12 -24.6163 2.00000 13 -24.5927 2.00000 14 -24.5918 2.00000 15 -24.1316 2.00000 16 -24.1229 2.00000 17 -23.6640 2.00000 18 -23.6474 2.00000 19 -23.5361 2.00000 20 -23.5048 2.00000 21 -23.4702 2.00000 22 -23.3868 2.00000 23 -22.9717 2.00000 24 -22.9162 2.00000 25 -22.8353 2.00000 26 -22.8213 2.00000 27 -22.1312 2.00000 28 -22.1195 2.00000 29 -21.8590 2.00000 30 -21.8572 2.00000 31 -21.5853 2.00000 32 -21.5027 2.00000 33 -21.2481 2.00000 34 -21.1705 2.00000 35 -20.5306 2.00000 36 -20.5225 2.00000 37 -20.4683 2.00000 38 -20.4543 2.00000 39 -20.3126 2.00000 40 -20.1991 2.00000 41 -14.3268 2.00000 42 -14.2682 2.00000 43 -14.1539 2.00000 44 -14.0120 2.00000 45 -13.9965 2.00000 46 -13.8281 2.00000 47 -13.3491 2.00000 48 -13.3424 2.00000 49 -12.9919 2.00000 50 -12.7594 2.00000 51 -12.6326 2.00000 52 -12.4398 2.00000 53 -12.2658 2.00000 54 -12.1119 2.00000 55 -11.5997 2.00000 56 -11.4136 2.00000 57 -11.2440 2.00000 58 -11.2167 2.00000 59 -11.0758 2.00000 60 -11.0442 2.00000 61 -10.8959 2.00000 62 -10.8957 2.00000 63 -10.8332 2.00000 64 -10.7835 2.00000 65 -10.7218 2.00000 66 -10.5989 2.00000 67 -10.5925 2.00000 68 -10.4276 2.00000 69 -10.3454 2.00000 70 -10.3029 2.00000 71 -10.0535 2.00000 72 -10.0373 2.00000 73 -9.9712 2.00000 74 -9.8982 2.00000 75 -9.8349 2.00000 76 -9.8012 2.00000 77 -9.5814 2.00000 78 -9.5058 2.00000 79 -9.5017 2.00000 80 -9.4612 2.00000 81 -9.4359 2.00000 82 -9.3422 2.00000 83 -9.1237 2.00000 84 -9.0762 2.00000 85 -9.0617 2.00000 86 -8.7337 2.00000 87 -8.7074 2.00000 88 -8.6882 2.00000 89 -8.3230 2.00000 90 -8.3186 2.00000 91 -8.1487 2.00000 92 -8.1180 2.00000 93 -8.0960 2.00000 94 -8.0682 2.00000 95 -8.0257 2.00000 96 -8.0124 2.00000 97 -7.8797 2.00000 98 -7.7869 2.00000 99 -7.7692 2.00000 100 -7.7104 2.00000 101 -7.5829 2.00000 102 -7.5145 2.00000 103 -7.5068 2.00000 104 -7.4505 2.00000 105 -7.4221 2.00000 106 -7.3885 2.00000 107 -7.3421 2.00000 108 -7.2675 2.00000 109 -7.1874 2.00000 110 -7.1392 2.00000 111 -7.0503 2.00000 112 -7.0482 2.00000 113 -7.0249 2.00000 114 -7.0051 2.00000 115 -6.9074 2.00000 116 -6.8527 2.00000 117 -6.7651 2.00000 118 -6.7646 2.00000 119 -6.6562 2.00000 120 -6.5913 2.00000 121 -6.4983 2.00000 122 -6.4705 2.00000 123 -6.4237 2.00000 124 -6.3975 2.00000 125 -6.2063 2.00000 126 -6.0338 2.00000 127 -5.5408 2.00000 128 -5.4992 2.00000 129 -5.3831 2.00000 130 -5.3490 2.00000 131 -5.3172 2.00000 132 -5.2609 2.00000 133 -5.1978 2.00000 134 -5.1651 2.00000 135 -5.0599 2.00000 136 -5.0178 2.00000 137 -4.8925 2.00000 138 -4.7613 2.00000 139 -4.7242 2.00000 140 -4.5757 2.00000 141 -4.5442 2.00000 142 -4.4569 2.00000 143 -4.4133 2.00000 144 -4.3077 2.00000 145 -4.2394 2.00000 146 -4.1439 2.00000 147 -4.0907 2.00000 148 -4.0407 2.00000 149 -3.9663 2.00000 150 -3.9569 2.00000 151 -3.8688 2.00000 152 -3.8672 2.00000 153 -3.4664 2.00000 154 -3.3977 2.00000 155 -2.5979 2.00000 156 -2.5136 2.00000 157 -2.4383 2.00000 158 -2.3725 2.00000 159 -2.3070 2.00000 160 -2.1347 1.81186 161 -2.1121 1.50141 162 -1.2225 0.00000 163 -0.8479 0.00000 164 -0.2630 0.00000 165 0.2970 0.00000 166 0.6054 0.00000 167 0.9313 0.00000 168 1.2342 0.00000 169 1.2549 0.00000 170 1.4899 0.00000 171 1.5586 0.00000 172 1.9919 0.00000 173 2.2134 0.00000 174 2.4094 0.00000 175 2.4306 0.00000 176 2.5354 0.00000 177 2.6472 0.00000 178 2.8370 0.00000 179 2.9964 0.00000 180 3.0205 0.00000 181 3.1373 0.00000 182 3.1757 0.00000 183 3.2781 0.00000 184 3.4283 0.00000 185 3.5640 0.00000 186 3.6581 0.00000 187 3.6899 0.00000 188 3.7472 0.00000 189 3.9083 0.00000 190 3.9173 0.00000 191 3.9792 0.00000 192 4.0685 0.00000 193 4.0826 0.00000 194 4.1323 0.00000 195 4.2441 0.00000 196 4.3106 0.00000 197 4.3576 0.00000 198 4.3936 0.00000 199 4.4515 0.00000 200 4.4775 0.00000 201 4.5924 0.00000 202 4.6951 0.00000 203 4.7895 0.00000 204 4.9313 0.00000 205 4.9681 0.00000 206 5.0290 0.00000 207 5.0594 0.00000 208 5.1739 0.00000 209 5.2430 0.00000 210 5.2474 0.00000 211 5.3555 0.00000 212 5.4315 0.00000 213 5.4700 0.00000 214 5.5101 0.00000 215 5.5761 0.00000 216 5.5851 0.00000 217 5.6782 0.00000 218 5.7083 0.00000 219 5.7427 0.00000 220 5.7670 0.00000 221 5.8285 0.00000 222 5.8579 0.00000 223 6.0088 0.00000 224 6.0429 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7249 2.00000 2 -27.7172 2.00000 3 -26.3273 2.00000 4 -26.3103 2.00000 5 -26.1308 2.00000 6 -26.1172 2.00000 7 -25.6075 2.00000 8 -25.6042 2.00000 9 -24.7671 2.00000 10 -24.7114 2.00000 11 -24.6368 2.00000 12 -24.6273 2.00000 13 -24.6268 2.00000 14 -24.6196 2.00000 15 -24.1774 2.00000 16 -24.1738 2.00000 17 -23.6381 2.00000 18 -23.6278 2.00000 19 -23.5156 2.00000 20 -23.4986 2.00000 21 -23.4056 2.00000 22 -23.3670 2.00000 23 -22.9874 2.00000 24 -22.9620 2.00000 25 -22.8088 2.00000 26 -22.7980 2.00000 27 -22.1258 2.00000 28 -22.1196 2.00000 29 -21.8740 2.00000 30 -21.8722 2.00000 31 -21.5527 2.00000 32 -21.5093 2.00000 33 -21.2292 2.00000 34 -21.1937 2.00000 35 -20.5202 2.00000 36 -20.5180 2.00000 37 -20.4818 2.00000 38 -20.4719 2.00000 39 -20.2743 2.00000 40 -20.2192 2.00000 41 -14.3066 2.00000 42 -14.2554 2.00000 43 -14.1850 2.00000 44 -14.0900 2.00000 45 -14.0009 2.00000 46 -13.9991 2.00000 47 -13.3583 2.00000 48 -13.3528 2.00000 49 -12.9555 2.00000 50 -12.8277 2.00000 51 -12.6320 2.00000 52 -12.5086 2.00000 53 -12.2117 2.00000 54 -11.9076 2.00000 55 -11.5364 2.00000 56 -11.4166 2.00000 57 -11.3267 2.00000 58 -11.3185 2.00000 59 -11.0429 2.00000 60 -10.9815 2.00000 61 -10.8435 2.00000 62 -10.8193 2.00000 63 -10.7876 2.00000 64 -10.7048 2.00000 65 -10.6222 2.00000 66 -10.6099 2.00000 67 -10.5213 2.00000 68 -10.4792 2.00000 69 -10.3381 2.00000 70 -10.3363 2.00000 71 -10.0929 2.00000 72 -10.0115 2.00000 73 -9.8856 2.00000 74 -9.8552 2.00000 75 -9.7859 2.00000 76 -9.7388 2.00000 77 -9.6495 2.00000 78 -9.6253 2.00000 79 -9.4818 2.00000 80 -9.4293 2.00000 81 -9.4106 2.00000 82 -9.3087 2.00000 83 -9.1118 2.00000 84 -9.0851 2.00000 85 -9.0669 2.00000 86 -8.8715 2.00000 87 -8.7124 2.00000 88 -8.6954 2.00000 89 -8.3634 2.00000 90 -8.3350 2.00000 91 -8.1305 2.00000 92 -8.0883 2.00000 93 -8.0867 2.00000 94 -8.0746 2.00000 95 -8.0437 2.00000 96 -7.9459 2.00000 97 -7.9207 2.00000 98 -7.8381 2.00000 99 -7.7914 2.00000 100 -7.7379 2.00000 101 -7.6596 2.00000 102 -7.5622 2.00000 103 -7.4883 2.00000 104 -7.4509 2.00000 105 -7.4315 2.00000 106 -7.3906 2.00000 107 -7.3024 2.00000 108 -7.2416 2.00000 109 -7.1743 2.00000 110 -7.1329 2.00000 111 -7.0957 2.00000 112 -7.0698 2.00000 113 -7.0118 2.00000 114 -6.9945 2.00000 115 -6.9442 2.00000 116 -6.8902 2.00000 117 -6.7400 2.00000 118 -6.7097 2.00000 119 -6.6124 2.00000 120 -6.5825 2.00000 121 -6.4970 2.00000 122 -6.4792 2.00000 123 -6.4238 2.00000 124 -6.4031 2.00000 125 -6.1502 2.00000 126 -6.0457 2.00000 127 -5.6423 2.00000 128 -5.6284 2.00000 129 -5.4613 2.00000 130 -5.4338 2.00000 131 -5.2908 2.00000 132 -5.2570 2.00000 133 -5.2461 2.00000 134 -5.1928 2.00000 135 -5.0231 2.00000 136 -4.9721 2.00000 137 -4.8586 2.00000 138 -4.8391 2.00000 139 -4.7184 2.00000 140 -4.6595 2.00000 141 -4.5154 2.00000 142 -4.4544 2.00000 143 -4.3464 2.00000 144 -4.3276 2.00000 145 -4.2009 2.00000 146 -4.1570 2.00000 147 -4.0873 2.00000 148 -4.0651 2.00000 149 -3.9502 2.00000 150 -3.9393 2.00000 151 -3.8715 2.00000 152 -3.8690 2.00000 153 -3.4501 2.00000 154 -3.4126 2.00000 155 -2.5746 2.00000 156 -2.5325 2.00000 157 -2.3499 2.00000 158 -2.3182 2.00000 159 -2.1352 1.81634 160 -2.1235 1.68302 161 -2.0576 0.38723 162 -1.1706 0.00000 163 -0.8184 0.00000 164 -0.3028 0.00000 165 -0.2014 0.00000 166 0.4438 0.00000 167 0.5871 0.00000 168 1.1556 0.00000 169 1.4841 0.00000 170 1.7113 0.00000 171 1.9425 0.00000 172 1.9951 0.00000 173 2.3479 0.00000 174 2.5078 0.00000 175 2.5613 0.00000 176 2.7401 0.00000 177 2.8252 0.00000 178 2.8502 0.00000 179 2.9795 0.00000 180 3.0967 0.00000 181 3.1664 0.00000 182 3.1792 0.00000 183 3.4819 0.00000 184 3.4972 0.00000 185 3.5917 0.00000 186 3.6345 0.00000 187 3.7140 0.00000 188 3.7403 0.00000 189 3.8636 0.00000 190 3.8822 0.00000 191 3.9715 0.00000 192 3.9915 0.00000 193 4.0811 0.00000 194 4.0950 0.00000 195 4.1458 0.00000 196 4.2529 0.00000 197 4.3560 0.00000 198 4.4346 0.00000 199 4.4827 0.00000 200 4.5676 0.00000 201 4.5779 0.00000 202 4.6517 0.00000 203 4.6730 0.00000 204 4.7534 0.00000 205 4.8438 0.00000 206 4.8511 0.00000 207 4.9823 0.00000 208 5.0929 0.00000 209 5.1734 0.00000 210 5.1756 0.00000 211 5.3236 0.00000 212 5.3471 0.00000 213 5.4101 0.00000 214 5.4246 0.00000 215 5.5228 0.00000 216 5.5877 0.00000 217 5.6002 0.00000 218 5.6250 0.00000 219 5.7283 0.00000 220 5.7630 0.00000 221 5.8430 0.00000 222 5.8486 0.00000 223 5.9428 0.00000 224 6.0576 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7235 2.00000 2 -27.7235 2.00000 3 -26.3201 2.00000 4 -26.3201 2.00000 5 -26.1237 2.00000 6 -26.1237 2.00000 7 -25.6041 2.00000 8 -25.6041 2.00000 9 -24.7652 2.00000 10 -24.7652 2.00000 11 -24.6236 2.00000 12 -24.6236 2.00000 13 -24.5920 2.00000 14 -24.5920 2.00000 15 -24.1277 2.00000 16 -24.1277 2.00000 17 -23.6487 2.00000 18 -23.6487 2.00000 19 -23.5507 2.00000 20 -23.5507 2.00000 21 -23.4017 2.00000 22 -23.4017 2.00000 23 -22.9461 2.00000 24 -22.9461 2.00000 25 -22.8290 2.00000 26 -22.8290 2.00000 27 -22.1257 2.00000 28 -22.1257 2.00000 29 -21.8586 2.00000 30 -21.8586 2.00000 31 -21.5425 2.00000 32 -21.5425 2.00000 33 -21.2126 2.00000 34 -21.2126 2.00000 35 -20.5251 2.00000 36 -20.5251 2.00000 37 -20.4637 2.00000 38 -20.4637 2.00000 39 -20.2520 2.00000 40 -20.2520 2.00000 41 -14.2833 2.00000 42 -14.2833 2.00000 43 -14.0400 2.00000 44 -14.0400 2.00000 45 -14.0014 2.00000 46 -14.0014 2.00000 47 -13.3421 2.00000 48 -13.3421 2.00000 49 -12.8301 2.00000 50 -12.8301 2.00000 51 -12.5054 2.00000 52 -12.5054 2.00000 53 -12.2725 2.00000 54 -12.2725 2.00000 55 -11.4512 2.00000 56 -11.4512 2.00000 57 -11.2236 2.00000 58 -11.2236 2.00000 59 -11.1157 2.00000 60 -11.1157 2.00000 61 -10.8869 2.00000 62 -10.8869 2.00000 63 -10.7608 2.00000 64 -10.7607 2.00000 65 -10.6891 2.00000 66 -10.6891 2.00000 67 -10.4604 2.00000 68 -10.4604 2.00000 69 -10.3202 2.00000 70 -10.3202 2.00000 71 -10.1986 2.00000 72 -10.1986 2.00000 73 -9.9353 2.00000 74 -9.9353 2.00000 75 -9.6185 2.00000 76 -9.6185 2.00000 77 -9.6017 2.00000 78 -9.6017 2.00000 79 -9.5103 2.00000 80 -9.5103 2.00000 81 -9.3895 2.00000 82 -9.3895 2.00000 83 -9.0939 2.00000 84 -9.0939 2.00000 85 -8.9799 2.00000 86 -8.9798 2.00000 87 -8.7075 2.00000 88 -8.7075 2.00000 89 -8.3065 2.00000 90 -8.3065 2.00000 91 -8.0786 2.00000 92 -8.0786 2.00000 93 -8.0088 2.00000 94 -8.0087 2.00000 95 -7.9689 2.00000 96 -7.9689 2.00000 97 -7.8484 2.00000 98 -7.8484 2.00000 99 -7.7567 2.00000 100 -7.7567 2.00000 101 -7.6057 2.00000 102 -7.6057 2.00000 103 -7.4690 2.00000 104 -7.4690 2.00000 105 -7.4160 2.00000 106 -7.4160 2.00000 107 -7.2821 2.00000 108 -7.2821 2.00000 109 -7.2207 2.00000 110 -7.2207 2.00000 111 -7.0797 2.00000 112 -7.0797 2.00000 113 -7.0515 2.00000 114 -7.0515 2.00000 115 -6.8645 2.00000 116 -6.8645 2.00000 117 -6.7225 2.00000 118 -6.7224 2.00000 119 -6.6411 2.00000 120 -6.6411 2.00000 121 -6.4744 2.00000 122 -6.4744 2.00000 123 -6.3790 2.00000 124 -6.3790 2.00000 125 -6.1325 2.00000 126 -6.1325 2.00000 127 -5.5227 2.00000 128 -5.5227 2.00000 129 -5.3726 2.00000 130 -5.3726 2.00000 131 -5.2786 2.00000 132 -5.2786 2.00000 133 -5.1804 2.00000 134 -5.1804 2.00000 135 -5.0744 2.00000 136 -5.0744 2.00000 137 -4.7641 2.00000 138 -4.7641 2.00000 139 -4.6364 2.00000 140 -4.6364 2.00000 141 -4.5223 2.00000 142 -4.5223 2.00000 143 -4.3968 2.00000 144 -4.3968 2.00000 145 -4.1806 2.00000 146 -4.1806 2.00000 147 -4.0694 2.00000 148 -4.0694 2.00000 149 -3.9477 2.00000 150 -3.9477 2.00000 151 -3.8788 2.00000 152 -3.8788 2.00000 153 -3.4321 2.00000 154 -3.4320 2.00000 155 -2.5521 2.00000 156 -2.5521 2.00000 157 -2.3397 2.00000 158 -2.3397 2.00000 159 -2.1258 1.71330 160 -2.1258 1.71324 161 -2.0464 0.23730 162 -2.0464 0.23730 163 -0.1845 0.00000 164 -0.1845 0.00000 165 0.5686 0.00000 166 0.5686 0.00000 167 0.9096 0.00000 168 0.9096 0.00000 169 1.1909 0.00000 170 1.1909 0.00000 171 1.5487 0.00000 172 1.5487 0.00000 173 2.3788 0.00000 174 2.3788 0.00000 175 2.5251 0.00000 176 2.5251 0.00000 177 2.9170 0.00000 178 2.9170 0.00000 179 3.1625 0.00000 180 3.1625 0.00000 181 3.2558 0.00000 182 3.2558 0.00000 183 3.3582 0.00000 184 3.3582 0.00000 185 3.6033 0.00000 186 3.6033 0.00000 187 3.7131 0.00000 188 3.7131 0.00000 189 3.8518 0.00000 190 3.8518 0.00000 191 3.9458 0.00000 192 3.9458 0.00000 193 4.1121 0.00000 194 4.1121 0.00000 195 4.2265 0.00000 196 4.2265 0.00000 197 4.4454 0.00000 198 4.4454 0.00000 199 4.4839 0.00000 200 4.4839 0.00000 201 4.6494 0.00000 202 4.6494 0.00000 203 4.8228 0.00000 204 4.8228 0.00000 205 4.9466 0.00000 206 4.9466 0.00000 207 5.1284 0.00000 208 5.1284 0.00000 209 5.1862 0.00000 210 5.1862 0.00000 211 5.3603 0.00000 212 5.3603 0.00000 213 5.3915 0.00000 214 5.3915 0.00000 215 5.4571 0.00000 216 5.4571 0.00000 217 5.5661 0.00000 218 5.5661 0.00000 219 5.7784 0.00000 220 5.7784 0.00000 221 5.8334 0.00000 222 5.8334 0.00000 223 5.9043 0.00000 224 5.9043 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7236 2.00000 2 -27.7185 2.00000 3 -26.3257 2.00000 4 -26.3116 2.00000 5 -26.1345 2.00000 6 -26.1139 2.00000 7 -25.6071 2.00000 8 -25.6050 2.00000 9 -24.7570 2.00000 10 -24.7314 2.00000 11 -24.6441 2.00000 12 -24.6232 2.00000 13 -24.6232 2.00000 14 -24.6051 2.00000 15 -24.1925 2.00000 16 -24.1627 2.00000 17 -23.6442 2.00000 18 -23.6185 2.00000 19 -23.5431 2.00000 20 -23.4840 2.00000 21 -23.3971 2.00000 22 -23.3653 2.00000 23 -22.9820 2.00000 24 -22.9681 2.00000 25 -22.8069 2.00000 26 -22.8005 2.00000 27 -22.1254 2.00000 28 -22.1197 2.00000 29 -21.8823 2.00000 30 -21.8676 2.00000 31 -21.5407 2.00000 32 -21.5123 2.00000 33 -21.2417 2.00000 34 -21.1867 2.00000 35 -20.5248 2.00000 36 -20.5134 2.00000 37 -20.4912 2.00000 38 -20.4611 2.00000 39 -20.2792 2.00000 40 -20.2157 2.00000 41 -14.3144 2.00000 42 -14.2565 2.00000 43 -14.1931 2.00000 44 -14.0767 2.00000 45 -14.0064 2.00000 46 -13.9893 2.00000 47 -13.3643 2.00000 48 -13.3456 2.00000 49 -12.9178 2.00000 50 -12.8512 2.00000 51 -12.5994 2.00000 52 -12.5784 2.00000 53 -12.2095 2.00000 54 -11.9049 2.00000 55 -11.4493 2.00000 56 -11.4034 2.00000 57 -11.3077 2.00000 58 -11.2484 2.00000 59 -11.1955 2.00000 60 -11.0841 2.00000 61 -10.8695 2.00000 62 -10.7970 2.00000 63 -10.7952 2.00000 64 -10.7426 2.00000 65 -10.6667 2.00000 66 -10.5230 2.00000 67 -10.4948 2.00000 68 -10.3913 2.00000 69 -10.3800 2.00000 70 -10.2449 2.00000 71 -10.1624 2.00000 72 -10.0496 2.00000 73 -9.8919 2.00000 74 -9.8892 2.00000 75 -9.7553 2.00000 76 -9.6819 2.00000 77 -9.6303 2.00000 78 -9.5696 2.00000 79 -9.4701 2.00000 80 -9.4395 2.00000 81 -9.3649 2.00000 82 -9.3194 2.00000 83 -9.1409 2.00000 84 -9.1177 2.00000 85 -9.0936 2.00000 86 -9.0245 2.00000 87 -8.7270 2.00000 88 -8.6832 2.00000 89 -8.3605 2.00000 90 -8.3079 2.00000 91 -8.1216 2.00000 92 -8.0773 2.00000 93 -8.0493 2.00000 94 -8.0006 2.00000 95 -7.9769 2.00000 96 -7.9573 2.00000 97 -7.8552 2.00000 98 -7.8526 2.00000 99 -7.8032 2.00000 100 -7.7826 2.00000 101 -7.5889 2.00000 102 -7.5596 2.00000 103 -7.5437 2.00000 104 -7.5337 2.00000 105 -7.3815 2.00000 106 -7.3722 2.00000 107 -7.2893 2.00000 108 -7.2328 2.00000 109 -7.1857 2.00000 110 -7.1818 2.00000 111 -7.1259 2.00000 112 -7.0867 2.00000 113 -7.0343 2.00000 114 -7.0189 2.00000 115 -6.9470 2.00000 116 -6.9211 2.00000 117 -6.7128 2.00000 118 -6.6928 2.00000 119 -6.6676 2.00000 120 -6.6238 2.00000 121 -6.4854 2.00000 122 -6.4853 2.00000 123 -6.3476 2.00000 124 -6.3211 2.00000 125 -6.1390 2.00000 126 -6.1220 2.00000 127 -5.6415 2.00000 128 -5.6311 2.00000 129 -5.4485 2.00000 130 -5.4252 2.00000 131 -5.3035 2.00000 132 -5.2697 2.00000 133 -5.2448 2.00000 134 -5.1631 2.00000 135 -5.0139 2.00000 136 -4.9817 2.00000 137 -4.8703 2.00000 138 -4.8325 2.00000 139 -4.7355 2.00000 140 -4.6088 2.00000 141 -4.4960 2.00000 142 -4.4797 2.00000 143 -4.3765 2.00000 144 -4.3366 2.00000 145 -4.1784 2.00000 146 -4.1697 2.00000 147 -4.0840 2.00000 148 -4.0522 2.00000 149 -3.9656 2.00000 150 -3.9344 2.00000 151 -3.8766 2.00000 152 -3.8733 2.00000 153 -3.4555 2.00000 154 -3.4033 2.00000 155 -2.5868 2.00000 156 -2.5318 2.00000 157 -2.3386 2.00000 158 -2.3176 2.00000 159 -2.1338 1.80287 160 -2.1251 1.70334 161 -1.7161 0.00000 162 -1.6850 0.00000 163 -0.7526 0.00000 164 -0.6550 0.00000 165 0.3122 0.00000 166 0.3943 0.00000 167 1.1195 0.00000 168 1.1239 0.00000 169 1.6238 0.00000 170 1.7100 0.00000 171 1.8256 0.00000 172 1.8354 0.00000 173 2.1237 0.00000 174 2.2060 0.00000 175 2.4769 0.00000 176 2.6074 0.00000 177 2.7009 0.00000 178 2.7742 0.00000 179 2.9212 0.00000 180 2.9826 0.00000 181 3.2912 0.00000 182 3.3490 0.00000 183 3.4228 0.00000 184 3.4646 0.00000 185 3.5920 0.00000 186 3.6786 0.00000 187 3.7922 0.00000 188 3.7971 0.00000 189 3.8251 0.00000 190 3.8753 0.00000 191 3.9597 0.00000 192 3.9788 0.00000 193 4.0835 0.00000 194 4.1398 0.00000 195 4.2759 0.00000 196 4.3711 0.00000 197 4.3967 0.00000 198 4.4546 0.00000 199 4.5629 0.00000 200 4.5762 0.00000 201 4.6161 0.00000 202 4.7269 0.00000 203 4.7845 0.00000 204 4.7852 0.00000 205 4.8748 0.00000 206 4.9379 0.00000 207 5.0479 0.00000 208 5.0630 0.00000 209 5.1513 0.00000 210 5.2534 0.00000 211 5.3058 0.00000 212 5.3581 0.00000 213 5.4083 0.00000 214 5.4226 0.00000 215 5.5273 0.00000 216 5.5768 0.00000 217 5.5768 0.00000 218 5.6322 0.00000 219 5.6992 0.00000 220 5.7429 0.00000 221 5.8027 0.00000 222 5.8292 0.00000 223 5.9122 0.00000 224 5.9767 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.001 -0.001 0.000 0.004 -0.003 9.673 30.917 0.001 0.007 -0.005 0.002 0.016 -0.009 0.000 0.001 6.927 0.001 -0.000 10.355 0.002 -0.001 0.001 0.007 0.001 6.928 0.001 0.002 10.356 0.001 -0.001 -0.005 -0.000 0.001 6.927 -0.001 0.001 10.355 0.000 0.002 10.355 0.002 -0.001 14.564 0.003 -0.001 0.004 0.016 0.002 10.356 0.001 0.003 14.566 0.002 -0.003 -0.009 -0.001 0.001 10.355 -0.001 0.002 14.563 -0.000 -0.001 -0.002 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.005 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.006 0.001 0.001 0.002 0.000 -0.003 0.006 0.000 -0.004 0.007 -0.000 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 -0.007 -0.024 0.012 0.001 0.003 -0.002 0.005 0.000 -0.010 -0.010 0.008 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.007 0.000 0.101 -0.001 0.002 -0.011 0.000 -0.000 -0.001 0.002 0.002 -0.002 -0.003 -0.024 0.001 -0.001 0.098 -0.006 0.000 -0.011 0.001 -0.002 0.000 0.004 0.008 -0.010 0.012 -0.001 0.002 -0.006 0.110 -0.000 0.001 -0.012 -0.004 -0.002 0.003 -0.017 0.003 0.001 -0.000 -0.011 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.000 0.005 -0.000 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.016 0.007 0.003 0.009 0.012 0.000 -0.000 0.002 0.000 -0.002 -0.000 -0.000 0.000 0.007 0.013 0.003 0.004 0.012 -0.010 0.000 0.002 0.004 0.003 -0.000 -0.000 -0.000 0.003 0.003 0.017 -0.011 0.010 -0.010 0.001 -0.002 0.008 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.011 0.041 -0.004 0.008 -0.000 -0.003 -0.010 0.003 0.000 0.001 -0.000 0.012 0.012 0.010 -0.004 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289514 Edisp (eV): -5.05112 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78569.36017 78172.07554-84864.30768 -96.57715 752.26996 248.29945 Hartree 83243.63201 83365.14435-77414.62469 -91.49040 420.57990 173.87189 E(xc) -1467.60009 -1471.14638 -1472.03687 -0.15236 1.89366 0.46271 Local ************************157944.32436 196.14668 -1103.92952 -410.01645 n-local -844.05769 -842.46793 -850.81750 0.99099 3.82837 0.09605 augment 202.12944 215.27559 218.09413 -0.61453 -4.51209 -0.74141 Kinetic 5994.52399 6179.89507 6228.29822 -9.10908 -68.38049 -9.56942 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.35935 -6.93199 -5.99684 -0.01420 0.18523 0.04677 ------------------------------------------------------------------------------------- Total 2.33629 -0.77985 -4.32822 -0.82005 1.93502 2.44959 in kB 2.01669 -0.67317 -3.73613 -0.70787 1.67031 2.11449 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.497E+01 -.342E+01 0.146E+03 -.448E+01 0.327E+01 -.147E+03 -.449E+00 0.245E+00 0.789E+00 -.131E-04 -.410E-03 -.121E-01 0.497E+01 -.342E+01 0.146E+03 -.448E+01 0.327E+01 -.147E+03 -.449E+00 0.245E+00 0.789E+00 -.218E-04 -.324E-03 -.121E-01 0.190E+01 -.556E+01 -.273E+03 -.198E+01 0.558E+01 0.271E+03 0.179E+00 0.106E+00 0.168E+01 -.103E-04 0.401E-04 -.107E-01 0.190E+01 -.556E+01 -.273E+03 -.198E+01 0.558E+01 0.271E+03 0.179E+00 0.106E+00 0.168E+01 -.106E-04 0.418E-04 -.107E-01 0.875E+01 -.173E+02 -.264E+03 -.101E+02 0.181E+02 0.260E+03 0.134E+01 -.770E+00 0.445E+01 -.752E-04 -.781E-04 -.378E-01 0.843E+01 0.106E+02 0.100E+04 -.941E+01 -.115E+02 -.101E+04 0.999E+00 0.905E+00 0.573E+01 0.241E-02 0.151E-02 -.240E-01 0.875E+01 -.173E+02 -.264E+03 -.101E+02 0.181E+02 0.260E+03 0.134E+01 -.770E+00 0.445E+01 -.704E-04 -.658E-04 -.377E-01 0.843E+01 0.106E+02 0.100E+04 -.941E+01 -.115E+02 -.101E+04 0.999E+00 0.905E+00 0.573E+01 0.236E-02 0.160E-02 -.244E-01 -.156E+03 0.114E+03 -.328E+03 0.186E+03 -.136E+03 0.330E+03 -.304E+02 0.222E+02 -.258E+01 0.167E-03 -.105E-03 -.376E-01 0.200E+03 -.181E+03 0.111E+04 -.230E+03 0.214E+03 -.112E+04 0.300E+02 -.332E+02 0.135E+02 0.769E-02 -.850E-02 -.841E-02 -.156E+03 0.114E+03 -.328E+03 0.186E+03 -.136E+03 0.330E+03 -.304E+02 0.222E+02 -.258E+01 0.166E-03 -.948E-04 -.376E-01 0.200E+03 -.181E+03 0.111E+04 -.230E+03 0.214E+03 -.112E+04 0.300E+02 -.332E+02 0.135E+02 0.740E-02 -.809E-02 -.819E-02 0.157E+02 -.121E+03 -.704E+03 -.192E+02 0.142E+03 0.734E+03 0.351E+01 -.203E+02 -.293E+02 -.650E-04 0.514E-03 -.386E-01 -.658E+00 0.211E+03 0.128E+04 0.150E+01 -.247E+03 -.132E+04 -.895E+00 0.364E+02 0.385E+02 0.730E-03 0.901E-02 0.111E-01 0.157E+02 -.121E+03 -.704E+03 -.192E+02 0.142E+03 0.734E+03 0.351E+01 -.203E+02 -.293E+02 -.646E-04 0.526E-03 -.385E-01 -.658E+00 0.211E+03 0.128E+04 0.150E+01 -.247E+03 -.132E+04 -.895E+00 0.364E+02 0.385E+02 0.759E-03 0.955E-02 0.111E-01 -.353E+02 -.132E+03 0.206E+03 0.426E+02 0.155E+03 -.248E+03 -.749E+01 -.236E+02 0.424E+02 0.950E-04 0.151E-03 -.377E-01 0.649E+02 0.115E+03 0.555E+03 -.719E+02 -.130E+03 -.525E+03 0.698E+01 0.149E+02 -.295E+02 0.359E-02 0.558E-02 -.392E-01 -.353E+02 -.132E+03 0.206E+03 0.426E+02 0.155E+03 -.248E+03 -.749E+01 -.236E+02 0.424E+02 0.104E-03 0.219E-03 -.377E-01 0.649E+02 0.115E+03 0.555E+03 -.719E+02 -.130E+03 -.525E+03 0.698E+01 0.149E+02 -.295E+02 0.377E-02 0.591E-02 -.395E-01 0.193E+03 0.125E+03 -.253E+03 -.229E+03 -.151E+03 0.251E+03 0.359E+02 0.262E+02 0.193E+01 -.174E-03 -.713E-04 -.377E-01 -.265E+03 -.890E+02 0.100E+04 0.304E+03 0.106E+03 -.101E+04 -.385E+02 -.167E+02 0.276E+01 -.986E-02 -.497E-02 -.169E-01 0.193E+03 0.125E+03 -.253E+03 -.229E+03 -.151E+03 0.251E+03 0.359E+02 0.262E+02 0.193E+01 -.169E-03 -.796E-04 -.376E-01 -.265E+03 -.890E+02 0.100E+04 0.304E+03 0.106E+03 -.101E+04 -.385E+02 -.167E+02 0.276E+01 -.100E-01 -.504E-02 -.172E-01 -.107E+02 -.223E+02 0.215E+03 -.900E+01 0.240E+02 -.248E+03 0.196E+02 -.156E+01 0.333E+02 0.932E-04 -.477E-03 -.368E-01 0.303E+02 0.404E+02 0.597E+03 -.246E+02 -.516E+02 -.567E+03 -.583E+01 0.114E+02 -.297E+02 0.219E-02 -.307E-03 -.349E-01 -.107E+02 -.223E+02 0.215E+03 -.900E+01 0.240E+02 -.248E+03 0.196E+02 -.156E+01 0.333E+02 0.106E-03 -.347E-03 -.369E-01 0.303E+02 0.404E+02 0.597E+03 -.246E+02 -.516E+02 -.567E+03 -.583E+01 0.114E+02 -.297E+02 0.201E-02 0.103E-03 -.348E-01 -.376E+02 0.375E+02 0.297E+02 0.758E+02 -.530E+02 -.296E+02 -.382E+02 0.154E+02 -.250E+00 -.205E-04 0.160E-03 -.371E-01 0.460E+02 -.512E+02 0.758E+03 -.709E+02 0.591E+02 -.743E+03 0.247E+02 -.799E+01 -.143E+02 0.560E-03 -.454E-02 -.296E-01 -.376E+02 0.375E+02 0.297E+02 0.758E+02 -.530E+02 -.296E+02 -.382E+02 0.154E+02 -.250E+00 -.946E-05 0.526E-04 -.371E-01 0.460E+02 -.512E+02 0.758E+03 -.709E+02 0.591E+02 -.743E+03 0.247E+02 -.799E+01 -.143E+02 0.429E-03 -.506E-02 -.296E-01 0.501E+02 -.875E+01 0.210E+03 -.755E+02 0.253E+02 -.186E+03 0.253E+02 -.165E+02 -.242E+02 0.312E-03 -.315E-03 -.391E-01 -.404E+02 0.744E+00 0.487E+03 0.258E+02 -.181E+02 -.460E+03 0.144E+02 0.173E+02 -.267E+02 -.315E-02 0.539E-03 -.368E-01 0.501E+02 -.875E+01 0.210E+03 -.755E+02 0.253E+02 -.186E+03 0.253E+02 -.165E+02 -.242E+02 0.333E-03 -.255E-03 -.389E-01 -.404E+02 0.744E+00 0.487E+03 0.258E+02 -.181E+02 -.460E+03 0.144E+02 0.173E+02 -.267E+02 -.326E-02 0.610E-03 -.370E-01 0.218E+02 0.178E+02 -.761E+03 -.340E+02 -.195E+02 0.787E+03 0.122E+02 0.175E+01 -.263E+02 -.304E-03 -.284E-03 -.360E-01 -.445E+02 0.209E+01 -.992E+03 0.297E+02 0.156E+02 0.962E+03 0.147E+02 -.175E+02 0.303E+02 -.472E-02 0.500E-03 -.288E-01 0.218E+02 0.178E+02 -.761E+03 -.340E+02 -.195E+02 0.787E+03 0.122E+02 0.175E+01 -.263E+02 -.304E-03 -.274E-03 -.360E-01 -.445E+02 0.209E+01 -.992E+03 0.297E+02 0.156E+02 0.962E+03 0.147E+02 -.175E+02 0.303E+02 -.472E-02 0.501E-03 -.288E-01 0.401E+00 -.938E+01 -.827E+03 0.957E+01 -.478E+01 0.855E+03 -.100E+02 0.140E+02 -.286E+02 0.684E-03 0.357E-04 -.356E-01 -.100E+02 0.891E+01 -.104E+04 0.458E+02 -.997E+00 0.105E+04 -.358E+02 -.784E+01 -.735E+01 0.388E-02 -.134E-02 -.277E-01 0.401E+00 -.938E+01 -.827E+03 0.957E+01 -.478E+01 0.855E+03 -.100E+02 0.140E+02 -.286E+02 0.683E-03 0.282E-04 -.356E-01 -.100E+02 0.891E+01 -.104E+04 0.458E+02 -.997E+00 0.105E+04 -.358E+02 -.784E+01 -.735E+01 0.388E-02 -.134E-02 -.277E-01 0.981E+01 -.553E+02 -.106E+04 -.123E+02 0.727E+02 0.102E+04 0.243E+01 -.174E+02 0.402E+02 0.137E-02 -.230E-03 -.173E-01 -.137E+02 0.311E+01 -.500E+03 0.174E+02 -.233E+01 0.530E+03 -.370E+01 -.736E+00 -.291E+02 -.719E-04 0.134E-04 -.373E-01 0.981E+01 -.553E+02 -.106E+04 -.123E+02 0.727E+02 0.102E+04 0.243E+01 -.174E+02 0.402E+02 0.137E-02 -.232E-03 -.173E-01 -.137E+02 0.311E+01 -.500E+03 0.174E+02 -.233E+01 0.530E+03 -.370E+01 -.736E+00 -.291E+02 -.695E-04 0.116E-04 -.373E-01 0.170E+01 -.335E+02 -.473E+02 -.324E+01 0.381E+02 0.541E+02 0.155E+01 -.452E+01 -.675E+01 0.652E-05 -.378E-04 -.621E-02 0.948E+00 0.212E+02 0.186E+03 0.124E+01 -.245E+02 -.192E+03 -.215E+01 0.324E+01 0.604E+01 0.146E-02 -.788E-03 -.544E-02 0.170E+01 -.335E+02 -.473E+02 -.324E+01 0.381E+02 0.541E+02 0.155E+01 -.452E+01 -.675E+01 0.670E-05 -.269E-04 -.622E-02 0.948E+00 0.212E+02 0.186E+03 0.124E+01 -.245E+02 -.192E+03 -.215E+01 0.324E+01 0.604E+01 0.140E-02 -.699E-03 -.541E-02 -.605E+02 0.242E+02 0.234E+02 0.676E+02 -.285E+02 -.224E+02 -.707E+01 0.420E+01 -.889E+00 -.173E-04 -.246E-04 -.621E-02 0.370E+02 -.219E+02 0.124E+03 -.418E+02 0.268E+02 -.125E+03 0.483E+01 -.500E+01 0.157E+01 0.523E-04 0.555E-03 -.570E-02 -.605E+02 0.242E+02 0.234E+02 0.676E+02 -.285E+02 -.224E+02 -.707E+01 0.420E+01 -.889E+00 -.127E-04 -.282E-05 -.621E-02 0.370E+02 -.219E+02 0.124E+03 -.418E+02 0.268E+02 -.125E+03 0.483E+01 -.500E+01 0.157E+01 0.305E-04 0.638E-03 -.574E-02 0.490E+02 0.329E+02 0.267E+02 -.560E+02 -.372E+02 -.278E+02 0.685E+01 0.421E+01 0.111E+01 -.481E-04 0.251E-05 -.622E-02 -.328E+02 -.272E+02 0.122E+03 0.388E+02 0.311E+02 -.122E+03 -.596E+01 -.396E+01 -.103E+00 0.358E-03 0.449E-04 -.517E-02 0.490E+02 0.329E+02 0.267E+02 -.560E+02 -.372E+02 -.278E+02 0.685E+01 0.421E+01 0.111E+01 -.459E-04 -.144E-04 -.622E-02 -.328E+02 -.272E+02 0.122E+03 0.388E+02 0.311E+02 -.122E+03 -.596E+01 -.396E+01 -.103E+00 0.328E-03 -.275E-04 -.514E-02 0.260E+02 -.529E+02 -.155E+02 -.282E+02 0.606E+02 0.179E+02 0.224E+01 -.753E+01 -.227E+01 -.188E-04 0.547E-04 -.623E-02 -.137E+02 0.268E+02 0.196E+03 0.146E+02 -.326E+02 -.201E+03 -.998E+00 0.576E+01 0.520E+01 -.314E-03 -.212E-02 -.382E-02 0.260E+02 -.529E+02 -.155E+02 -.282E+02 0.606E+02 0.179E+02 0.224E+01 -.753E+01 -.227E+01 -.178E-04 0.422E-04 -.622E-02 -.137E+02 0.268E+02 0.196E+03 0.146E+02 -.326E+02 -.201E+03 -.998E+00 0.576E+01 0.520E+01 -.352E-03 -.223E-02 -.383E-02 -.670E+02 0.633E+01 0.420E+02 0.754E+02 -.736E+01 -.421E+02 -.821E+01 0.958E+00 0.139E-01 -.396E-04 -.465E-04 -.656E-02 0.465E+01 -.679E+01 0.153E+03 -.779E+01 0.758E+01 -.158E+03 0.329E+01 -.880E+00 0.511E+01 -.159E-02 0.411E-03 -.682E-02 -.670E+02 0.633E+01 0.420E+02 0.754E+02 -.736E+01 -.421E+02 -.821E+01 0.958E+00 0.139E-01 -.341E-04 -.379E-04 -.653E-02 0.465E+01 -.679E+01 0.153E+03 -.779E+01 0.758E+01 -.158E+03 0.329E+01 -.880E+00 0.511E+01 -.163E-02 0.421E-03 -.688E-02 0.273E+02 0.331E+02 0.963E+02 -.292E+02 -.375E+02 -.101E+03 0.212E+01 0.429E+01 0.487E+01 0.255E-03 0.703E-04 -.679E-02 -.636E+02 -.428E+02 0.106E+03 0.705E+02 0.475E+02 -.107E+03 -.677E+01 -.458E+01 0.117E+01 -.304E-03 0.118E-04 -.574E-02 0.273E+02 0.331E+02 0.963E+02 -.292E+02 -.375E+02 -.101E+03 0.212E+01 0.429E+01 0.487E+01 0.251E-03 0.683E-04 -.674E-02 -.636E+02 -.428E+02 0.106E+03 0.705E+02 0.475E+02 -.107E+03 -.677E+01 -.458E+01 0.117E+01 -.304E-03 0.888E-05 -.577E-02 0.162E+02 -.193E+02 -.633E+02 -.178E+02 0.234E+02 0.589E+02 0.151E+01 -.413E+01 0.439E+01 -.803E-05 -.970E-05 -.625E-02 0.306E+02 0.602E+02 -.224E+03 -.345E+02 -.661E+02 0.229E+03 0.409E+01 0.574E+01 -.448E+01 -.714E-03 -.576E-03 -.238E-02 0.162E+02 -.193E+02 -.633E+02 -.178E+02 0.234E+02 0.589E+02 0.151E+01 -.413E+01 0.439E+01 -.804E-05 -.768E-05 -.625E-02 0.306E+02 0.602E+02 -.224E+03 -.345E+02 -.661E+02 0.229E+03 0.409E+01 0.574E+01 -.448E+01 -.714E-03 -.576E-03 -.238E-02 -.378E+02 0.202E+02 -.896E+02 0.432E+02 -.237E+02 0.871E+02 -.527E+01 0.332E+01 0.249E+01 -.120E-04 0.517E-04 -.616E-02 -.821E+02 -.106E+02 -.198E+03 0.900E+02 0.113E+02 0.200E+03 -.794E+01 -.870E+00 -.228E+01 0.541E-03 0.181E-03 -.326E-02 -.378E+02 0.202E+02 -.896E+02 0.432E+02 -.237E+02 0.871E+02 -.527E+01 0.332E+01 0.249E+01 -.123E-04 0.539E-04 -.616E-02 -.821E+02 -.106E+02 -.198E+03 0.900E+02 0.113E+02 0.200E+03 -.794E+01 -.870E+00 -.228E+01 0.541E-03 0.182E-03 -.326E-02 0.315E+02 0.114E+02 -.971E+02 -.361E+02 -.140E+02 0.941E+02 0.470E+01 0.270E+01 0.302E+01 0.182E-04 0.811E-04 -.616E-02 0.745E+02 -.279E+02 -.206E+03 -.817E+02 0.305E+02 0.209E+03 0.716E+01 -.273E+01 -.296E+01 -.155E-03 0.495E-04 -.329E-02 0.315E+02 0.114E+02 -.971E+02 -.361E+02 -.140E+02 0.941E+02 0.470E+01 0.270E+01 0.302E+01 0.179E-04 0.794E-04 -.616E-02 0.745E+02 -.279E+02 -.206E+03 -.817E+02 0.305E+02 0.209E+03 0.716E+01 -.273E+01 -.296E+01 -.156E-03 0.493E-04 -.330E-02 -.705E+01 -.624E+02 -.884E+02 0.794E+01 0.700E+02 0.847E+02 -.875E+00 -.745E+01 0.356E+01 -.759E-06 -.101E-04 -.610E-02 0.653E+01 0.467E+02 -.126E+03 -.812E+01 -.523E+02 0.122E+03 0.149E+01 0.561E+01 0.406E+01 0.152E-03 -.347E-03 -.532E-02 -.705E+01 -.624E+02 -.884E+02 0.794E+01 0.700E+02 0.847E+02 -.875E+00 -.745E+01 0.356E+01 -.815E-06 -.114E-04 -.609E-02 0.653E+01 0.467E+02 -.126E+03 -.812E+01 -.523E+02 0.122E+03 0.149E+01 0.561E+01 0.406E+01 0.152E-03 -.347E-03 -.532E-02 0.666E+02 0.156E+02 -.231E+03 -.731E+02 -.174E+02 0.236E+03 0.635E+01 0.190E+01 -.487E+01 -.751E-03 -.295E-03 0.245E-03 0.365E+02 0.599E+01 -.257E+02 -.431E+02 -.692E+01 0.219E+02 0.661E+01 0.970E+00 0.379E+01 -.668E-05 -.284E-05 -.626E-02 0.666E+02 0.156E+02 -.231E+03 -.731E+02 -.174E+02 0.236E+03 0.635E+01 0.190E+01 -.487E+01 -.751E-03 -.295E-03 0.245E-03 0.365E+02 0.599E+01 -.257E+02 -.431E+02 -.692E+01 0.219E+02 0.661E+01 0.970E+00 0.379E+01 -.627E-05 -.291E-05 -.626E-02 -.697E+02 0.557E+01 -.228E+03 0.767E+02 -.666E+01 0.232E+03 -.692E+01 0.108E+01 -.443E+01 0.969E-03 -.841E-04 0.960E-05 -.323E+02 0.495E+01 -.138E+02 0.383E+02 -.560E+01 0.908E+01 -.588E+01 0.706E+00 0.476E+01 0.146E-04 -.549E-06 -.628E-02 -.697E+02 0.557E+01 -.228E+03 0.767E+02 -.666E+01 0.232E+03 -.692E+01 0.108E+01 -.443E+01 0.969E-03 -.840E-04 0.977E-05 -.323E+02 0.495E+01 -.138E+02 0.383E+02 -.560E+01 0.908E+01 -.588E+01 0.706E+00 0.476E+01 0.141E-04 -.302E-06 -.627E-02 ----------------------------------------------------------------------------------------------- -.313E+02 0.246E+00 0.219E+02 -.149E-12 0.115E-12 -.117E-11 0.313E+02 -.235E+00 -.203E+02 0.952E-02 -.113E-01 -.162E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09504 -0.08830 15.19812 0.045468 0.091828 -0.085306 3.51020 4.86199 15.19812 0.045468 0.091828 -0.085306 6.77726 9.03057 21.08042 0.085904 0.116339 -0.138062 3.17202 4.08028 21.08042 0.085904 0.116339 -0.138062 3.20894 8.12575 18.47960 0.024362 0.027978 -0.013038 3.98125 1.81401 12.46039 0.015279 0.003752 0.077016 6.81418 3.17545 18.47960 0.024362 0.027978 -0.013038 0.37602 6.76431 12.46039 0.015279 0.003752 0.077016 0.78506 2.26075 18.73398 -0.030823 0.092682 -0.081973 6.59833 7.83871 12.23427 0.009098 -0.064106 -0.014168 4.39029 7.21104 18.73398 -0.030823 0.092682 -0.081973 2.99309 2.88842 12.23427 0.009098 -0.064106 -0.014168 3.10818 9.04978 19.69062 0.016267 -0.061183 0.096554 4.00035 0.79865 11.42373 -0.054082 0.063803 0.105898 6.71341 4.09949 19.69062 0.016267 -0.061183 0.096554 0.39512 5.74894 11.42373 -0.054082 0.063803 0.105898 3.44868 8.88231 17.25506 -0.146624 -0.146676 0.235441 3.64555 1.15150 13.83770 0.027117 0.001939 -0.100750 7.05392 3.93201 17.25506 -0.146624 -0.146676 0.235441 0.04032 6.10180 13.83770 0.027117 0.001939 -0.100750 1.98212 7.29579 18.46460 0.103270 0.078706 -0.026436 5.34747 2.42644 12.65963 -0.143812 0.002669 -0.031527 5.58736 2.34550 18.46460 0.103270 0.078706 -0.026436 1.74224 7.37674 12.65963 -0.143812 0.002669 -0.031527 1.47397 0.73380 16.36307 -0.059995 0.107182 0.027092 5.41991 9.06053 14.25247 -0.073853 0.141691 0.096171 5.07920 5.68409 16.36307 -0.059995 0.107182 0.027092 1.81467 4.11023 14.25247 -0.073853 0.141691 0.096171 2.41428 4.93452 17.05293 -0.016206 -0.039905 -0.156618 4.94601 4.85425 13.78932 -0.157718 -0.082490 -0.059636 6.01951 -0.01577 17.05293 -0.016206 -0.039905 -0.156618 1.34077 9.80455 13.78932 -0.157718 -0.082490 -0.059636 0.32695 7.83018 15.80245 -0.158117 0.031109 -0.012220 6.60962 1.94229 14.84762 -0.193929 -0.058806 -0.093946 3.93218 2.87989 15.80245 -0.158117 0.031109 -0.012220 3.00438 6.89259 14.84762 -0.193929 -0.058806 -0.093946 1.02757 0.46416 20.49159 -0.001067 0.068150 0.154158 1.05343 7.92878 22.10771 -0.025309 0.142017 0.055868 4.63281 5.41445 20.49159 -0.001067 0.068150 0.154158 4.65866 2.97849 22.10771 -0.025309 0.142017 0.055868 1.50269 5.21219 20.80822 -0.041272 -0.151868 -0.108915 1.98095 2.52476 21.99415 -0.025280 0.079580 0.045325 5.10793 0.26190 20.80822 -0.041272 -0.151868 -0.108915 5.58618 7.47506 21.99415 -0.025280 0.079580 0.045325 3.15128 5.25403 23.02901 -0.038772 0.027578 0.018590 3.24796 2.85825 19.49830 -0.073486 0.044627 0.055617 6.75651 0.30373 23.02901 -0.038772 0.027578 0.018590 6.85319 7.80855 19.49830 -0.073486 0.044627 0.055617 1.31003 1.25287 17.17174 -0.017524 0.032413 0.021774 5.72054 8.61691 13.39999 0.059643 -0.041424 -0.039952 4.91527 6.20317 17.17174 -0.017524 0.032413 0.021774 2.11531 3.66662 13.39999 0.059643 -0.041424 -0.039952 2.31014 0.24518 16.49405 -0.010556 -0.077319 0.028537 4.74522 9.77009 14.01438 0.040135 -0.106240 0.012654 5.91537 5.19547 16.49405 -0.010556 -0.077319 0.028537 1.13999 4.81980 14.01438 0.040135 -0.106240 0.012654 1.57428 4.44332 16.92452 -0.075073 -0.043380 -0.025543 5.78880 5.39765 13.79832 0.003215 -0.033676 -0.023324 5.17952 9.39362 16.92452 -0.075073 -0.043380 -0.025543 2.18357 0.44736 13.79832 0.003215 -0.033676 -0.023324 2.12643 5.83130 17.31995 0.025697 0.093132 0.083953 5.08484 4.12440 13.13632 -0.039851 -0.030186 0.044379 5.73166 0.88100 17.31995 0.025697 0.093132 0.083953 1.47961 9.07469 13.13632 -0.039851 -0.030186 0.044379 1.29636 7.71191 15.79156 0.272701 -0.047800 -0.081573 6.06611 2.09860 13.98302 0.127292 -0.107814 0.005644 4.90159 2.76161 15.79156 0.272701 -0.047800 -0.081573 2.46088 7.04890 13.98302 0.127292 -0.107814 0.005644 0.03711 7.19186 15.06621 0.151791 -0.052734 0.039314 0.19905 2.48482 14.69858 0.141611 0.094463 0.115835 3.64235 2.24157 15.06621 0.151791 -0.052734 0.039314 3.80428 7.43511 14.69858 0.141611 0.094463 0.115835 0.79294 1.14940 19.76219 -0.049666 -0.039389 -0.070558 0.60353 7.25633 22.65181 0.183099 -0.151763 0.010924 4.39818 6.09969 19.76219 -0.049666 -0.039389 -0.070558 4.20877 2.30604 22.65181 0.183099 -0.151763 0.010924 1.82412 9.86413 20.10642 0.042104 -0.117059 -0.009631 1.97907 8.01797 22.39751 -0.038267 -0.097521 -0.065968 5.42935 4.91383 20.10642 0.042104 -0.117059 -0.009631 5.58431 3.06768 22.39751 -0.038267 -0.097521 -0.065968 0.72616 4.77073 20.29729 0.100515 0.030822 0.024334 1.12399 2.83957 22.33669 -0.010513 -0.033400 0.035002 4.33140 -0.17957 20.29729 0.100515 0.030822 0.024334 4.72923 7.78987 22.33669 -0.010513 -0.033400 0.035002 1.60516 6.08566 20.38306 0.021507 0.100483 -0.146027 1.74281 1.73087 21.41639 -0.066974 0.001957 0.019366 5.21040 1.13537 20.38306 0.021507 0.100483 -0.146027 5.34805 6.68117 21.41639 -0.066974 0.001957 0.019366 2.41328 5.01952 23.62370 -0.126643 0.029209 -0.002069 2.39807 2.73236 19.00252 -0.016733 0.041443 -0.078788 6.01851 0.06922 23.62370 -0.126643 0.029209 -0.002069 6.00330 7.68265 19.00252 -0.016733 0.041443 -0.078788 0.34600 0.16616 23.56992 0.149775 -0.028950 -0.002536 0.40873 7.71830 18.86940 0.046293 0.068139 0.059118 3.95124 5.11646 23.56992 0.149775 -0.028950 -0.002536 4.01397 2.76800 18.86940 0.046293 0.068139 0.059118 ----------------------------------------------------------------------------------- total drift: 0.002452 0.000321 0.006731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5617611293 eV energy without entropy= -502.5204326257 energy(sigma->0) = -502.54109688 d Force = 0.3293456E-01[ 0.287E-01, 0.372E-01] d Energy = 0.3294401E-01-0.945E-05 d Force = 0.3811320E+01[ 0.394E+01, 0.368E+01] d Ewald = 0.3811392E+01-0.714E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032944 1 .order -0.032935 -0.037180 -0.028689 (g-gl).g = 0.150E+00 g.g = 0.148E+00 gl.gl = 0.143E+00 g(Force) = 0.148E+00 g(Stress)= 0.000E+00 ortho = 0.153E-02 gamma = 1.04532 trial = 0.24886 opt step = 0.99543 (harmonic = 1.08978) maximal distance =0.03842202 next E = -502.610224 (d E = -0.08141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5596522E-01 (-0.6078440E+01) number of electron 320.0000008 magnetization augmentation part 24.2721228 magnetization free energy = -0.497454672408E+03 energy without entropy= -0.497416312415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1158513E+00 (-0.1227981E+00) number of electron 320.0000008 magnetization augmentation part 24.2240569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 0.8405 free energy = -0.497570523746E+03 energy without entropy= -0.497514662896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.6441846E-01 (-0.1066095E-01) number of electron 320.0000007 magnetization augmentation part 24.3587879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6599 1.0143 0.3055 free energy = -0.497634942203E+03 energy without entropy= -0.497615415510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5457652E-01 (-0.4990973E-02) number of electron 320.0000008 magnetization augmentation part 24.3120481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7320 1.0886 0.5537 0.5537 free energy = -0.497580365683E+03 energy without entropy= -0.497559794995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1603324E-01 (-0.2037990E-01) number of electron 320.0000008 magnetization augmentation part 24.1965292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 1.7141 0.9458 0.3491 0.1514 free energy = -0.497596398924E+03 energy without entropy= -0.497550574758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3687379E-01 (-0.8164488E-02) number of electron 320.0000008 magnetization augmentation part 24.2249994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 2.2532 0.9483 0.4490 0.4490 0.1426 free energy = -0.497559525137E+03 energy without entropy= -0.497506610785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8534752E-02 (-0.1643147E-02) number of electron 320.0000008 magnetization augmentation part 24.3103520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 2.2683 0.9187 0.9187 0.4007 0.4007 0.1409 free energy = -0.497568059888E+03 energy without entropy= -0.497546854060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1119601E-01 (-0.2370926E-03) number of electron 320.0000008 magnetization augmentation part 24.2853780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 2.4417 1.4183 1.1430 0.7053 0.3880 0.3880 0.1408 free energy = -0.497556863878E+03 energy without entropy= -0.497523415733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1238927E-01 (-0.1406296E-03) number of electron 320.0000008 magnetization augmentation part 24.1716787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 2.4381 1.2407 1.2407 0.5883 0.5883 0.3737 0.3737 0.1409 free energy = -0.497569253144E+03 energy without entropy= -0.497506418588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1254378E-01 (-0.1318873E-03) number of electron 320.0000008 magnetization augmentation part 24.2861316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 2.6326 1.6212 1.1848 0.9301 0.6748 0.4897 0.3793 0.3793 0.1409 free energy = -0.497556709368E+03 energy without entropy= -0.497523204593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8172793E-03 (-0.1196199E-03) number of electron 320.0000008 magnetization augmentation part 24.2927546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 2.7509 1.6119 1.6119 0.9311 0.9311 0.5423 0.5423 0.3821 0.3821 0.1409 free energy = -0.497557526647E+03 energy without entropy= -0.497526930269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7367436E-03 (-0.2461027E-04) number of electron 320.0000008 magnetization augmentation part 24.2857149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 2.6708 1.8493 1.1830 1.1830 1.1151 0.6281 0.6281 0.6342 0.3839 0.3839 0.1409 free energy = -0.497556789904E+03 energy without entropy= -0.497523004995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3423261E-04 (-0.1653678E-04) number of electron 320.0000008 magnetization augmentation part 24.2854602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 2.8139 1.9867 1.2560 1.2560 0.9872 0.9872 0.8459 0.5404 0.5404 0.3824 0.3824 0.1409 free energy = -0.497556755671E+03 energy without entropy= -0.497522785681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3576381E-03 (-0.6308546E-05) number of electron 320.0000008 magnetization augmentation part 24.2783848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 2.9937 2.3510 1.8084 1.1813 1.1172 1.1172 0.7736 0.7736 0.5584 0.5584 0.3827 0.3827 0.1409 free energy = -0.497556398033E+03 energy without entropy= -0.497519423028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8920885E-04 (-0.4798792E-05) number of electron 320.0000008 magnetization augmentation part 24.2723076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 3.0340 2.3721 1.8538 1.1756 1.1756 1.1212 0.8021 0.8021 0.1409 0.3827 0.3827 0.5578 0.5578 0.5000 free energy = -0.497556308824E+03 energy without entropy= -0.497516945849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2766472E-05 (-0.1299603E-05) number of electron 320.0000008 magnetization augmentation part 24.2723076 magnetization free energy = -0.497556311591E+03 energy without entropy= -0.497517004310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3404 2 -41.3404 3 -44.4823 4 -44.4823 5 -99.3797 6 -96.1976 7 -99.3797 8 -96.1972 9 -79.2454 10 -75.9817 11 -79.2454 12 -75.9816 13 -79.2136 14 -75.7029 15 -79.2136 16 -75.7031 17 -78.7858 18 -76.2153 19 -78.7858 20 -76.2150 21 -78.9563 22 -76.1381 23 -78.9563 24 -76.1381 25 -78.1445 26 -76.9666 27 -78.1445 28 -76.9667 29 -78.2117 30 -76.5646 31 -78.2117 32 -76.5645 33 -77.3565 34 -77.2973 35 -77.3566 36 -77.2972 37 -80.0603 38 -81.5239 39 -80.0603 40 -81.5239 41 -80.0757 42 -80.9898 43 -80.0757 44 -80.9898 45 -81.5936 46 -79.5408 47 -81.5936 48 -79.5408 49 -42.0944 50 -39.9203 51 -42.0944 52 -39.9204 53 -41.8168 54 -40.0730 55 -41.8168 56 -40.0729 57 -41.8626 58 -39.7375 59 -41.8626 60 -39.7376 61 -41.9721 62 -40.0403 63 -41.9721 64 -40.0402 65 -41.2130 66 -39.8505 67 -41.2130 68 -39.8504 69 -40.2500 70 -41.0900 71 -40.2500 72 -41.0900 73 -42.8273 74 -45.1772 75 -42.8273 76 -45.1772 77 -42.9546 78 -45.3784 79 -42.9546 80 -45.3784 81 -42.6892 82 -45.0186 83 -42.6892 84 -45.0186 85 -43.7794 86 -43.8396 87 -43.7794 88 -43.8396 89 -45.3997 90 -42.9176 91 -45.3997 92 -42.9176 93 -45.3228 94 -42.7261 95 -45.3228 96 -42.7261 E-fermi : -2.0800 XC(G=0): -4.3945 alpha+bet : -3.1374 Fermi energy: -2.0800068716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7623 2.00000 2 -27.7475 2.00000 3 -26.3215 2.00000 4 -26.2812 2.00000 5 -26.1518 2.00000 6 -26.1181 2.00000 7 -25.6306 2.00000 8 -25.6242 2.00000 9 -24.7866 2.00000 10 -24.6976 2.00000 11 -24.5855 2.00000 12 -24.5733 2.00000 13 -24.5598 2.00000 14 -24.5447 2.00000 15 -24.1966 2.00000 16 -24.1808 2.00000 17 -23.7495 2.00000 18 -23.6980 2.00000 19 -23.5864 2.00000 20 -23.5814 2.00000 21 -23.4117 2.00000 22 -23.3232 2.00000 23 -22.9653 2.00000 24 -22.9154 2.00000 25 -22.8392 2.00000 26 -22.8281 2.00000 27 -22.1200 2.00000 28 -22.1070 2.00000 29 -21.8543 2.00000 30 -21.8512 2.00000 31 -21.5595 2.00000 32 -21.4745 2.00000 33 -21.2943 2.00000 34 -21.2271 2.00000 35 -20.5330 2.00000 36 -20.5105 2.00000 37 -20.4211 2.00000 38 -20.4192 2.00000 39 -20.2038 2.00000 40 -20.1003 2.00000 41 -14.3063 2.00000 42 -14.2227 2.00000 43 -14.1360 2.00000 44 -14.0380 2.00000 45 -14.0244 2.00000 46 -13.8283 2.00000 47 -13.3579 2.00000 48 -13.3530 2.00000 49 -13.0022 2.00000 50 -12.7524 2.00000 51 -12.6539 2.00000 52 -12.4806 2.00000 53 -12.2678 2.00000 54 -12.1170 2.00000 55 -11.6005 2.00000 56 -11.4357 2.00000 57 -11.2774 2.00000 58 -11.2481 2.00000 59 -11.0849 2.00000 60 -11.0674 2.00000 61 -10.9199 2.00000 62 -10.9031 2.00000 63 -10.8342 2.00000 64 -10.7802 2.00000 65 -10.7307 2.00000 66 -10.5953 2.00000 67 -10.5921 2.00000 68 -10.4432 2.00000 69 -10.3797 2.00000 70 -10.3287 2.00000 71 -10.0542 2.00000 72 -10.0479 2.00000 73 -9.9608 2.00000 74 -9.8952 2.00000 75 -9.8158 2.00000 76 -9.7926 2.00000 77 -9.5871 2.00000 78 -9.4957 2.00000 79 -9.4936 2.00000 80 -9.4656 2.00000 81 -9.4210 2.00000 82 -9.3452 2.00000 83 -9.1547 2.00000 84 -9.0912 2.00000 85 -9.0872 2.00000 86 -8.7303 2.00000 87 -8.7049 2.00000 88 -8.6795 2.00000 89 -8.3128 2.00000 90 -8.3032 2.00000 91 -8.1496 2.00000 92 -8.1258 2.00000 93 -8.0786 2.00000 94 -8.0665 2.00000 95 -8.0402 2.00000 96 -8.0215 2.00000 97 -7.8897 2.00000 98 -7.7853 2.00000 99 -7.7438 2.00000 100 -7.7108 2.00000 101 -7.5965 2.00000 102 -7.5044 2.00000 103 -7.5042 2.00000 104 -7.4551 2.00000 105 -7.4119 2.00000 106 -7.3920 2.00000 107 -7.3750 2.00000 108 -7.2695 2.00000 109 -7.1829 2.00000 110 -7.1493 2.00000 111 -7.0715 2.00000 112 -7.0487 2.00000 113 -7.0217 2.00000 114 -7.0185 2.00000 115 -6.9201 2.00000 116 -6.8629 2.00000 117 -6.7386 2.00000 118 -6.7277 2.00000 119 -6.6453 2.00000 120 -6.5956 2.00000 121 -6.5188 2.00000 122 -6.4923 2.00000 123 -6.4536 2.00000 124 -6.4135 2.00000 125 -6.2029 2.00000 126 -6.0175 2.00000 127 -5.5616 2.00000 128 -5.5167 2.00000 129 -5.4235 2.00000 130 -5.3901 2.00000 131 -5.3433 2.00000 132 -5.3013 2.00000 133 -5.2085 2.00000 134 -5.1526 2.00000 135 -5.0810 2.00000 136 -5.0317 2.00000 137 -4.8695 2.00000 138 -4.7514 2.00000 139 -4.7469 2.00000 140 -4.5375 2.00000 141 -4.5297 2.00000 142 -4.4120 2.00000 143 -4.3816 2.00000 144 -4.3008 2.00000 145 -4.2088 2.00000 146 -4.1168 2.00000 147 -4.0638 2.00000 148 -4.0152 2.00000 149 -3.9466 2.00000 150 -3.9310 2.00000 151 -3.8317 2.00000 152 -3.8255 2.00000 153 -3.4813 2.00000 154 -3.4081 2.00000 155 -2.5723 2.00000 156 -2.4932 2.00000 157 -2.4283 2.00000 158 -2.3568 2.00000 159 -2.2905 2.00000 160 -2.1283 1.82782 161 -2.1041 1.50431 162 -1.2013 0.00000 163 -0.8443 0.00000 164 -0.2472 0.00000 165 0.3069 0.00000 166 0.6244 0.00000 167 0.9250 0.00000 168 1.2196 0.00000 169 1.2576 0.00000 170 1.5043 0.00000 171 1.5617 0.00000 172 1.9817 0.00000 173 2.2150 0.00000 174 2.4188 0.00000 175 2.4252 0.00000 176 2.5316 0.00000 177 2.6353 0.00000 178 2.8541 0.00000 179 2.9825 0.00000 180 3.0276 0.00000 181 3.1302 0.00000 182 3.1431 0.00000 183 3.2374 0.00000 184 3.3918 0.00000 185 3.5323 0.00000 186 3.6465 0.00000 187 3.6644 0.00000 188 3.7517 0.00000 189 3.8965 0.00000 190 3.9231 0.00000 191 3.9888 0.00000 192 4.0719 0.00000 193 4.0800 0.00000 194 4.1331 0.00000 195 4.2205 0.00000 196 4.2980 0.00000 197 4.3676 0.00000 198 4.3835 0.00000 199 4.4595 0.00000 200 4.4740 0.00000 201 4.5852 0.00000 202 4.6775 0.00000 203 4.7836 0.00000 204 4.9170 0.00000 205 4.9605 0.00000 206 5.0183 0.00000 207 5.0573 0.00000 208 5.1759 0.00000 209 5.2238 0.00000 210 5.2343 0.00000 211 5.3411 0.00000 212 5.4241 0.00000 213 5.4546 0.00000 214 5.5219 0.00000 215 5.5690 0.00000 216 5.5788 0.00000 217 5.6623 0.00000 218 5.6988 0.00000 219 5.7491 0.00000 220 5.7661 0.00000 221 5.8225 0.00000 222 5.8391 0.00000 223 5.9953 0.00000 224 6.0387 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7562 2.00000 2 -27.7488 2.00000 3 -26.3115 2.00000 4 -26.2914 2.00000 5 -26.1422 2.00000 6 -26.1255 2.00000 7 -25.6308 2.00000 8 -25.6276 2.00000 9 -24.7448 2.00000 10 -24.6841 2.00000 11 -24.6319 2.00000 12 -24.6132 2.00000 13 -24.5557 2.00000 14 -24.5481 2.00000 15 -24.2299 2.00000 16 -24.2295 2.00000 17 -23.7448 2.00000 18 -23.7288 2.00000 19 -23.5226 2.00000 20 -23.4965 2.00000 21 -23.3879 2.00000 22 -23.3294 2.00000 23 -22.9768 2.00000 24 -22.9546 2.00000 25 -22.8168 2.00000 26 -22.8077 2.00000 27 -22.1144 2.00000 28 -22.1074 2.00000 29 -21.8691 2.00000 30 -21.8668 2.00000 31 -21.5262 2.00000 32 -21.4804 2.00000 33 -21.2773 2.00000 34 -21.2478 2.00000 35 -20.5252 2.00000 36 -20.5138 2.00000 37 -20.4294 2.00000 38 -20.4282 2.00000 39 -20.1709 2.00000 40 -20.1200 2.00000 41 -14.2952 2.00000 42 -14.2120 2.00000 43 -14.1588 2.00000 44 -14.0980 2.00000 45 -14.0264 2.00000 46 -14.0243 2.00000 47 -13.3679 2.00000 48 -13.3623 2.00000 49 -12.9525 2.00000 50 -12.8257 2.00000 51 -12.6425 2.00000 52 -12.5239 2.00000 53 -12.2281 2.00000 54 -11.9360 2.00000 55 -11.5462 2.00000 56 -11.4435 2.00000 57 -11.3519 2.00000 58 -11.3381 2.00000 59 -11.0599 2.00000 60 -10.9823 2.00000 61 -10.8491 2.00000 62 -10.8334 2.00000 63 -10.7959 2.00000 64 -10.7080 2.00000 65 -10.6322 2.00000 66 -10.6205 2.00000 67 -10.5340 2.00000 68 -10.4893 2.00000 69 -10.3635 2.00000 70 -10.3628 2.00000 71 -10.0973 2.00000 72 -10.0197 2.00000 73 -9.8784 2.00000 74 -9.8512 2.00000 75 -9.7795 2.00000 76 -9.7256 2.00000 77 -9.6399 2.00000 78 -9.6202 2.00000 79 -9.4741 2.00000 80 -9.4201 2.00000 81 -9.4200 2.00000 82 -9.3248 2.00000 83 -9.1305 2.00000 84 -9.1088 2.00000 85 -9.0798 2.00000 86 -8.8752 2.00000 87 -8.7073 2.00000 88 -8.6873 2.00000 89 -8.3565 2.00000 90 -8.3255 2.00000 91 -8.1219 2.00000 92 -8.0874 2.00000 93 -8.0759 2.00000 94 -8.0684 2.00000 95 -8.0400 2.00000 96 -7.9477 2.00000 97 -7.9317 2.00000 98 -7.8394 2.00000 99 -7.7914 2.00000 100 -7.7292 2.00000 101 -7.6444 2.00000 102 -7.5474 2.00000 103 -7.4966 2.00000 104 -7.4544 2.00000 105 -7.4512 2.00000 106 -7.3949 2.00000 107 -7.3106 2.00000 108 -7.2550 2.00000 109 -7.1950 2.00000 110 -7.1362 2.00000 111 -7.0957 2.00000 112 -7.0708 2.00000 113 -7.0257 2.00000 114 -7.0178 2.00000 115 -6.9420 2.00000 116 -6.8979 2.00000 117 -6.7246 2.00000 118 -6.6976 2.00000 119 -6.5986 2.00000 120 -6.5721 2.00000 121 -6.5207 2.00000 122 -6.4990 2.00000 123 -6.4376 2.00000 124 -6.4137 2.00000 125 -6.1497 2.00000 126 -6.0384 2.00000 127 -5.6561 2.00000 128 -5.6409 2.00000 129 -5.4984 2.00000 130 -5.4731 2.00000 131 -5.3301 2.00000 132 -5.3011 2.00000 133 -5.2356 2.00000 134 -5.1788 2.00000 135 -5.0251 2.00000 136 -4.9967 2.00000 137 -4.8577 2.00000 138 -4.8335 2.00000 139 -4.7079 2.00000 140 -4.6462 2.00000 141 -4.4849 2.00000 142 -4.4234 2.00000 143 -4.3195 2.00000 144 -4.3042 2.00000 145 -4.1790 2.00000 146 -4.1300 2.00000 147 -4.0635 2.00000 148 -4.0406 2.00000 149 -3.9277 2.00000 150 -3.9195 2.00000 151 -3.8311 2.00000 152 -3.8307 2.00000 153 -3.4632 2.00000 154 -3.4234 2.00000 155 -2.5500 2.00000 156 -2.5105 2.00000 157 -2.3334 2.00000 158 -2.3014 2.00000 159 -2.1286 1.83087 160 -2.1162 1.69401 161 -2.0468 0.34766 162 -1.1585 0.00000 163 -0.7981 0.00000 164 -0.2970 0.00000 165 -0.1780 0.00000 166 0.4463 0.00000 167 0.5862 0.00000 168 1.1625 0.00000 169 1.4716 0.00000 170 1.7089 0.00000 171 1.9344 0.00000 172 1.9995 0.00000 173 2.3259 0.00000 174 2.4972 0.00000 175 2.5534 0.00000 176 2.7347 0.00000 177 2.8268 0.00000 178 2.8437 0.00000 179 2.9597 0.00000 180 3.0932 0.00000 181 3.1604 0.00000 182 3.1765 0.00000 183 3.4564 0.00000 184 3.4600 0.00000 185 3.5848 0.00000 186 3.6350 0.00000 187 3.7264 0.00000 188 3.7283 0.00000 189 3.8526 0.00000 190 3.8553 0.00000 191 3.9783 0.00000 192 3.9796 0.00000 193 4.0584 0.00000 194 4.1029 0.00000 195 4.1399 0.00000 196 4.2305 0.00000 197 4.3460 0.00000 198 4.4214 0.00000 199 4.4890 0.00000 200 4.5614 0.00000 201 4.5778 0.00000 202 4.6513 0.00000 203 4.6791 0.00000 204 4.7492 0.00000 205 4.8435 0.00000 206 4.8583 0.00000 207 4.9976 0.00000 208 5.0864 0.00000 209 5.1656 0.00000 210 5.1701 0.00000 211 5.3200 0.00000 212 5.3389 0.00000 213 5.4042 0.00000 214 5.4238 0.00000 215 5.5136 0.00000 216 5.5744 0.00000 217 5.5856 0.00000 218 5.6125 0.00000 219 5.7225 0.00000 220 5.7576 0.00000 221 5.8298 0.00000 222 5.8397 0.00000 223 5.9344 0.00000 224 6.0383 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7549 2.00000 2 -27.7549 2.00000 3 -26.3033 2.00000 4 -26.3033 2.00000 5 -26.1330 2.00000 6 -26.1330 2.00000 7 -25.6275 2.00000 8 -25.6275 2.00000 9 -24.7440 2.00000 10 -24.7440 2.00000 11 -24.5773 2.00000 12 -24.5773 2.00000 13 -24.5524 2.00000 14 -24.5522 2.00000 15 -24.1895 2.00000 16 -24.1895 2.00000 17 -23.7259 2.00000 18 -23.7259 2.00000 19 -23.5910 2.00000 20 -23.5910 2.00000 21 -23.3544 2.00000 22 -23.3544 2.00000 23 -22.9432 2.00000 24 -22.9432 2.00000 25 -22.8340 2.00000 26 -22.8340 2.00000 27 -22.1139 2.00000 28 -22.1139 2.00000 29 -21.8532 2.00000 30 -21.8531 2.00000 31 -21.5153 2.00000 32 -21.5153 2.00000 33 -21.2637 2.00000 34 -21.2637 2.00000 35 -20.5203 2.00000 36 -20.5203 2.00000 37 -20.4221 2.00000 38 -20.4220 2.00000 39 -20.1494 2.00000 40 -20.1493 2.00000 41 -14.2425 2.00000 42 -14.2425 2.00000 43 -14.0471 2.00000 44 -14.0471 2.00000 45 -14.0216 2.00000 46 -14.0216 2.00000 47 -13.3516 2.00000 48 -13.3516 2.00000 49 -12.8306 2.00000 50 -12.8306 2.00000 51 -12.5321 2.00000 52 -12.5321 2.00000 53 -12.2819 2.00000 54 -12.2819 2.00000 55 -11.4652 2.00000 56 -11.4652 2.00000 57 -11.2423 2.00000 58 -11.2423 2.00000 59 -11.1436 2.00000 60 -11.1436 2.00000 61 -10.9019 2.00000 62 -10.9019 2.00000 63 -10.7615 2.00000 64 -10.7615 2.00000 65 -10.6751 2.00000 66 -10.6751 2.00000 67 -10.4823 2.00000 68 -10.4823 2.00000 69 -10.3338 2.00000 70 -10.3338 2.00000 71 -10.2165 2.00000 72 -10.2165 2.00000 73 -9.9327 2.00000 74 -9.9327 2.00000 75 -9.6073 2.00000 76 -9.6073 2.00000 77 -9.5955 2.00000 78 -9.5955 2.00000 79 -9.5047 2.00000 80 -9.5047 2.00000 81 -9.3932 2.00000 82 -9.3932 2.00000 83 -9.1236 2.00000 84 -9.1236 2.00000 85 -8.9791 2.00000 86 -8.9791 2.00000 87 -8.7013 2.00000 88 -8.7013 2.00000 89 -8.2899 2.00000 90 -8.2899 2.00000 91 -8.0750 2.00000 92 -8.0749 2.00000 93 -8.0075 2.00000 94 -8.0074 2.00000 95 -7.9723 2.00000 96 -7.9722 2.00000 97 -7.8716 2.00000 98 -7.8716 2.00000 99 -7.7627 2.00000 100 -7.7627 2.00000 101 -7.5879 2.00000 102 -7.5879 2.00000 103 -7.4612 2.00000 104 -7.4612 2.00000 105 -7.4104 2.00000 106 -7.4104 2.00000 107 -7.3055 2.00000 108 -7.3055 2.00000 109 -7.2216 2.00000 110 -7.2215 2.00000 111 -7.0758 2.00000 112 -7.0758 2.00000 113 -7.0622 2.00000 114 -7.0622 2.00000 115 -6.8795 2.00000 116 -6.8795 2.00000 117 -6.6992 2.00000 118 -6.6992 2.00000 119 -6.6399 2.00000 120 -6.6399 2.00000 121 -6.4961 2.00000 122 -6.4961 2.00000 123 -6.4032 2.00000 124 -6.4032 2.00000 125 -6.1173 2.00000 126 -6.1173 2.00000 127 -5.5443 2.00000 128 -5.5443 2.00000 129 -5.4108 2.00000 130 -5.4108 2.00000 131 -5.3129 2.00000 132 -5.3129 2.00000 133 -5.1792 2.00000 134 -5.1792 2.00000 135 -5.0852 2.00000 136 -5.0852 2.00000 137 -4.7770 2.00000 138 -4.7770 2.00000 139 -4.6183 2.00000 140 -4.6182 2.00000 141 -4.4804 2.00000 142 -4.4804 2.00000 143 -4.3696 2.00000 144 -4.3696 2.00000 145 -4.1566 2.00000 146 -4.1566 2.00000 147 -4.0440 2.00000 148 -4.0440 2.00000 149 -3.9295 2.00000 150 -3.9295 2.00000 151 -3.8370 2.00000 152 -3.8369 2.00000 153 -3.4441 2.00000 154 -3.4441 2.00000 155 -2.5288 2.00000 156 -2.5288 2.00000 157 -2.3237 2.00000 158 -2.3236 2.00000 159 -2.1188 1.72716 160 -2.1188 1.72693 161 -2.0347 0.20035 162 -2.0347 0.20035 163 -0.1662 0.00000 164 -0.1662 0.00000 165 0.5670 0.00000 166 0.5670 0.00000 167 0.9156 0.00000 168 0.9156 0.00000 169 1.2022 0.00000 170 1.2022 0.00000 171 1.5395 0.00000 172 1.5395 0.00000 173 2.3797 0.00000 174 2.3797 0.00000 175 2.5323 0.00000 176 2.5324 0.00000 177 2.9044 0.00000 178 2.9044 0.00000 179 3.1460 0.00000 180 3.1460 0.00000 181 3.2423 0.00000 182 3.2423 0.00000 183 3.3334 0.00000 184 3.3334 0.00000 185 3.5866 0.00000 186 3.5868 0.00000 187 3.6999 0.00000 188 3.7002 0.00000 189 3.8480 0.00000 190 3.8481 0.00000 191 3.9465 0.00000 192 3.9467 0.00000 193 4.1084 0.00000 194 4.1085 0.00000 195 4.2194 0.00000 196 4.2194 0.00000 197 4.4373 0.00000 198 4.4378 0.00000 199 4.4796 0.00000 200 4.4798 0.00000 201 4.6324 0.00000 202 4.6332 0.00000 203 4.7984 0.00000 204 4.7985 0.00000 205 4.9476 0.00000 206 4.9477 0.00000 207 5.1268 0.00000 208 5.1269 0.00000 209 5.1843 0.00000 210 5.1846 0.00000 211 5.3667 0.00000 212 5.3668 0.00000 213 5.3871 0.00000 214 5.3872 0.00000 215 5.4439 0.00000 216 5.4441 0.00000 217 5.5556 0.00000 218 5.5557 0.00000 219 5.7783 0.00000 220 5.7784 0.00000 221 5.8349 0.00000 222 5.8351 0.00000 223 5.8962 0.00000 224 5.8963 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7549 2.00000 2 -27.7501 2.00000 3 -26.3098 2.00000 4 -26.2927 2.00000 5 -26.1462 2.00000 6 -26.1221 2.00000 7 -25.6307 2.00000 8 -25.6280 2.00000 9 -24.7433 2.00000 10 -24.6994 2.00000 11 -24.6216 2.00000 12 -24.6042 2.00000 13 -24.5520 2.00000 14 -24.5517 2.00000 15 -24.2478 2.00000 16 -24.2158 2.00000 17 -23.7423 2.00000 18 -23.7324 2.00000 19 -23.5313 2.00000 20 -23.5008 2.00000 21 -23.3547 2.00000 22 -23.3488 2.00000 23 -22.9705 2.00000 24 -22.9613 2.00000 25 -22.8140 2.00000 26 -22.8109 2.00000 27 -22.1134 2.00000 28 -22.1082 2.00000 29 -21.8763 2.00000 30 -21.8631 2.00000 31 -21.5126 2.00000 32 -21.4835 2.00000 33 -21.2897 2.00000 34 -21.2426 2.00000 35 -20.5293 2.00000 36 -20.5104 2.00000 37 -20.4411 2.00000 38 -20.4142 2.00000 39 -20.1767 2.00000 40 -20.1157 2.00000 41 -14.3083 2.00000 42 -14.2113 2.00000 43 -14.1611 2.00000 44 -14.0876 2.00000 45 -14.0331 2.00000 46 -14.0124 2.00000 47 -13.3743 2.00000 48 -13.3555 2.00000 49 -12.9279 2.00000 50 -12.8361 2.00000 51 -12.6218 2.00000 52 -12.5683 2.00000 53 -12.2444 2.00000 54 -11.9295 2.00000 55 -11.4642 2.00000 56 -11.4200 2.00000 57 -11.3328 2.00000 58 -11.2664 2.00000 59 -11.2088 2.00000 60 -11.1045 2.00000 61 -10.8892 2.00000 62 -10.8065 2.00000 63 -10.7934 2.00000 64 -10.7501 2.00000 65 -10.6658 2.00000 66 -10.5289 2.00000 67 -10.4982 2.00000 68 -10.4086 2.00000 69 -10.4057 2.00000 70 -10.2602 2.00000 71 -10.1694 2.00000 72 -10.0721 2.00000 73 -9.8834 2.00000 74 -9.8816 2.00000 75 -9.7387 2.00000 76 -9.6671 2.00000 77 -9.6310 2.00000 78 -9.5626 2.00000 79 -9.4607 2.00000 80 -9.4456 2.00000 81 -9.3743 2.00000 82 -9.3314 2.00000 83 -9.1685 2.00000 84 -9.1385 2.00000 85 -9.0876 2.00000 86 -9.0340 2.00000 87 -8.7144 2.00000 88 -8.6823 2.00000 89 -8.3438 2.00000 90 -8.3048 2.00000 91 -8.1217 2.00000 92 -8.0775 2.00000 93 -8.0324 2.00000 94 -7.9953 2.00000 95 -7.9713 2.00000 96 -7.9660 2.00000 97 -7.8675 2.00000 98 -7.8462 2.00000 99 -7.8058 2.00000 100 -7.7843 2.00000 101 -7.5840 2.00000 102 -7.5596 2.00000 103 -7.5435 2.00000 104 -7.5128 2.00000 105 -7.3935 2.00000 106 -7.3835 2.00000 107 -7.3023 2.00000 108 -7.2367 2.00000 109 -7.1931 2.00000 110 -7.1770 2.00000 111 -7.1373 2.00000 112 -7.0951 2.00000 113 -7.0490 2.00000 114 -7.0315 2.00000 115 -6.9498 2.00000 116 -6.9392 2.00000 117 -6.6953 2.00000 118 -6.6862 2.00000 119 -6.6526 2.00000 120 -6.6152 2.00000 121 -6.5100 2.00000 122 -6.5008 2.00000 123 -6.3672 2.00000 124 -6.3371 2.00000 125 -6.1225 2.00000 126 -6.1182 2.00000 127 -5.6558 2.00000 128 -5.6442 2.00000 129 -5.4863 2.00000 130 -5.4631 2.00000 131 -5.3424 2.00000 132 -5.3114 2.00000 133 -5.2376 2.00000 134 -5.1510 2.00000 135 -5.0237 2.00000 136 -4.9969 2.00000 137 -4.8677 2.00000 138 -4.8345 2.00000 139 -4.7166 2.00000 140 -4.6003 2.00000 141 -4.4641 2.00000 142 -4.4475 2.00000 143 -4.3393 2.00000 144 -4.3215 2.00000 145 -4.1654 2.00000 146 -4.1363 2.00000 147 -4.0604 2.00000 148 -4.0257 2.00000 149 -3.9495 2.00000 150 -3.9118 2.00000 151 -3.8383 2.00000 152 -3.8329 2.00000 153 -3.4660 2.00000 154 -3.4153 2.00000 155 -2.5650 2.00000 156 -2.5068 2.00000 157 -2.3199 2.00000 158 -2.3028 2.00000 159 -2.1271 1.81725 160 -2.1179 1.71675 161 -1.7053 0.00000 162 -1.6721 0.00000 163 -0.7401 0.00000 164 -0.6349 0.00000 165 0.3211 0.00000 166 0.4078 0.00000 167 1.1138 0.00000 168 1.1145 0.00000 169 1.6282 0.00000 170 1.7063 0.00000 171 1.8103 0.00000 172 1.8260 0.00000 173 2.1324 0.00000 174 2.2040 0.00000 175 2.4714 0.00000 176 2.6111 0.00000 177 2.6967 0.00000 178 2.7691 0.00000 179 2.9212 0.00000 180 2.9653 0.00000 181 3.2652 0.00000 182 3.3240 0.00000 183 3.4109 0.00000 184 3.4653 0.00000 185 3.5865 0.00000 186 3.6717 0.00000 187 3.7868 0.00000 188 3.7920 0.00000 189 3.8142 0.00000 190 3.8698 0.00000 191 3.9494 0.00000 192 3.9781 0.00000 193 4.0764 0.00000 194 4.1230 0.00000 195 4.2589 0.00000 196 4.3454 0.00000 197 4.3779 0.00000 198 4.4494 0.00000 199 4.5514 0.00000 200 4.5786 0.00000 201 4.6148 0.00000 202 4.7216 0.00000 203 4.7635 0.00000 204 4.7837 0.00000 205 4.8752 0.00000 206 4.9388 0.00000 207 5.0369 0.00000 208 5.0592 0.00000 209 5.1437 0.00000 210 5.2367 0.00000 211 5.2954 0.00000 212 5.3405 0.00000 213 5.4071 0.00000 214 5.4126 0.00000 215 5.5260 0.00000 216 5.5670 0.00000 217 5.5877 0.00000 218 5.6168 0.00000 219 5.6955 0.00000 220 5.7318 0.00000 221 5.7930 0.00000 222 5.8313 0.00000 223 5.8998 0.00000 224 5.9700 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.002 -0.001 0.000 0.004 -0.002 9.673 30.918 0.001 0.008 -0.004 0.002 0.016 -0.009 0.000 0.001 6.927 0.001 -0.000 10.355 0.002 -0.001 0.002 0.008 0.001 6.927 0.001 0.002 10.356 0.001 -0.001 -0.004 -0.000 0.001 6.926 -0.001 0.001 10.354 0.000 0.002 10.355 0.002 -0.001 14.564 0.003 -0.001 0.004 0.016 0.002 10.356 0.001 0.003 14.565 0.002 -0.002 -0.009 -0.001 0.001 10.354 -0.001 0.002 14.562 -0.000 -0.001 -0.002 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.005 0.001 0.000 0.005 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.006 0.001 0.001 0.002 0.000 -0.003 0.007 0.000 -0.004 0.007 -0.000 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 -0.006 -0.026 0.015 0.000 0.003 -0.003 0.005 0.001 -0.009 -0.012 0.010 -0.042 0.002 0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.006 0.000 0.100 -0.001 0.002 -0.011 0.000 -0.000 -0.000 0.002 0.002 -0.001 -0.003 -0.026 0.001 -0.001 0.098 -0.007 0.000 -0.011 0.001 -0.002 0.001 0.003 0.010 -0.010 0.015 -0.001 0.002 -0.007 0.111 -0.000 0.001 -0.012 -0.004 -0.001 0.003 -0.017 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.005 -0.000 -0.000 -0.002 -0.004 0.000 0.000 0.000 0.016 0.007 0.003 0.009 0.012 0.001 -0.000 0.002 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.013 0.002 0.004 0.012 -0.009 0.000 0.002 0.003 0.003 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.012 0.001 -0.001 0.010 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.012 0.041 -0.004 0.010 -0.001 -0.003 -0.010 0.004 0.000 0.001 -0.001 0.012 0.012 0.010 -0.004 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289492 Edisp (eV): -5.05197 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78573.11994 78157.45060-84866.46452 -100.59127 738.03398 237.77469 Hartree 83240.89252 83355.18718-77412.75344 -89.06223 417.73632 171.43011 E(xc) -1467.55687 -1471.10544 -1472.03978 -0.17521 1.85072 0.42841 Local ************************157944.50597 196.39784 -1089.20505 -400.34578 n-local -844.22138 -842.66013 -851.10487 0.69044 3.09734 -0.04806 augment 202.03915 215.30425 218.07356 -0.55342 -4.42164 -0.48575 Kinetic 5993.25479 6180.32950 6228.92643 -7.50113 -65.86528 -6.15799 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.39144 -6.92294 -6.00932 -0.01033 0.19096 0.04145 ------------------------------------------------------------------------------------- Total 2.62634 -1.17252 -4.12731 -0.80532 1.41736 2.63709 in kB 2.26707 -1.01212 -3.56270 -0.69515 1.22347 2.27634 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.573E+01 -.308E+01 0.146E+03 -.523E+01 0.293E+01 -.146E+03 -.571E+00 0.206E+00 0.870E+00 0.310E-04 0.325E-03 0.876E-02 0.573E+01 -.308E+01 0.146E+03 -.523E+01 0.293E+01 -.146E+03 -.571E+00 0.206E+00 0.870E+00 0.780E-04 0.216E-03 0.873E-02 0.209E+01 -.555E+01 -.272E+03 -.219E+01 0.559E+01 0.270E+03 0.167E+00 0.110E+00 0.166E+01 -.192E-04 -.511E-04 0.706E-02 0.209E+01 -.555E+01 -.272E+03 -.219E+01 0.559E+01 0.270E+03 0.167E+00 0.110E+00 0.166E+01 -.190E-04 -.523E-04 0.706E-02 0.996E+01 -.197E+02 -.271E+03 -.112E+02 0.204E+02 0.266E+03 0.108E+01 -.728E+00 0.541E+01 0.135E-03 0.799E-04 0.270E-01 0.805E+01 0.122E+02 0.100E+04 -.903E+01 -.131E+02 -.101E+04 0.119E+01 0.676E+00 0.586E+01 -.181E-02 -.558E-03 0.147E-01 0.996E+01 -.197E+02 -.271E+03 -.112E+02 0.204E+02 0.266E+03 0.108E+01 -.728E+00 0.541E+01 0.125E-03 0.623E-04 0.270E-01 0.805E+01 0.122E+02 0.100E+04 -.903E+01 -.131E+02 -.101E+04 0.119E+01 0.676E+00 0.586E+01 -.198E-02 -.645E-03 0.160E-01 -.158E+03 0.114E+03 -.325E+03 0.189E+03 -.136E+03 0.327E+03 -.307E+02 0.222E+02 -.241E+01 0.184E-03 -.576E-04 0.262E-01 0.199E+03 -.181E+03 0.111E+04 -.229E+03 0.214E+03 -.112E+04 0.300E+02 -.334E+02 0.133E+02 -.367E-02 0.413E-02 0.536E-02 -.158E+03 0.114E+03 -.325E+03 0.189E+03 -.136E+03 0.327E+03 -.307E+02 0.222E+02 -.241E+01 0.200E-03 -.628E-04 0.262E-01 0.199E+03 -.181E+03 0.111E+04 -.229E+03 0.214E+03 -.112E+04 0.300E+02 -.334E+02 0.133E+02 -.454E-02 0.488E-02 0.478E-02 0.158E+02 -.116E+03 -.710E+03 -.193E+02 0.135E+03 0.738E+03 0.355E+01 -.191E+02 -.292E+02 0.215E-03 0.649E-03 0.257E-01 -.180E+01 0.209E+03 0.128E+04 0.293E+01 -.245E+03 -.132E+04 -.121E+01 0.362E+02 0.385E+02 -.574E-03 -.563E-02 -.820E-02 0.158E+02 -.116E+03 -.710E+03 -.193E+02 0.135E+03 0.738E+03 0.355E+01 -.191E+02 -.292E+02 0.210E-03 0.635E-03 0.257E-01 -.180E+01 0.209E+03 0.128E+04 0.293E+01 -.245E+03 -.132E+04 -.121E+01 0.362E+02 0.385E+02 -.709E-03 -.467E-02 -.721E-02 -.336E+02 -.136E+03 0.202E+03 0.408E+02 0.161E+03 -.245E+03 -.722E+01 -.244E+02 0.428E+02 0.210E-03 -.422E-03 0.274E-01 0.638E+02 0.114E+03 0.557E+03 -.706E+02 -.129E+03 -.528E+03 0.691E+01 0.147E+02 -.291E+02 -.191E-02 -.276E-02 0.251E-01 -.336E+02 -.136E+03 0.202E+03 0.408E+02 0.161E+03 -.245E+03 -.722E+01 -.244E+02 0.428E+02 0.180E-03 -.512E-03 0.273E-01 0.638E+02 0.114E+03 0.557E+03 -.706E+02 -.129E+03 -.528E+03 0.691E+01 0.147E+02 -.291E+02 -.219E-02 -.305E-02 0.254E-01 0.193E+03 0.126E+03 -.252E+03 -.228E+03 -.152E+03 0.250E+03 0.357E+02 0.263E+02 0.228E+01 -.100E-03 0.181E-03 0.266E-01 -.262E+03 -.867E+02 0.100E+04 0.300E+03 0.103E+03 -.100E+04 -.381E+02 -.164E+02 0.229E+01 0.613E-02 0.320E-02 0.108E-01 0.193E+03 0.126E+03 -.252E+03 -.228E+03 -.152E+03 0.250E+03 0.357E+02 0.263E+02 0.228E+01 -.986E-04 0.183E-03 0.265E-01 -.262E+03 -.867E+02 0.100E+04 0.300E+03 0.103E+03 -.100E+04 -.381E+02 -.164E+02 0.229E+01 0.457E-02 0.275E-02 0.112E-01 -.119E+02 -.225E+02 0.216E+03 -.677E+01 0.253E+02 -.250E+03 0.188E+02 -.292E+01 0.339E+02 0.480E-04 -.238E-03 0.267E-01 0.289E+02 0.385E+02 0.596E+03 -.223E+02 -.493E+02 -.567E+03 -.662E+01 0.108E+02 -.294E+02 -.114E-02 0.243E-03 0.236E-01 -.119E+02 -.225E+02 0.216E+03 -.677E+01 0.253E+02 -.250E+03 0.188E+02 -.292E+01 0.339E+02 0.802E-04 -.421E-03 0.267E-01 0.289E+02 0.385E+02 0.596E+03 -.223E+02 -.493E+02 -.567E+03 -.662E+01 0.108E+02 -.294E+02 -.117E-02 -.844E-04 0.234E-01 -.375E+02 0.385E+02 0.331E+02 0.752E+02 -.539E+02 -.338E+02 -.378E+02 0.153E+02 0.473E+00 0.102E-03 -.229E-04 0.272E-01 0.469E+02 -.508E+02 0.756E+03 -.717E+02 0.585E+02 -.741E+03 0.245E+02 -.770E+01 -.148E+02 -.326E-03 0.288E-02 0.198E-01 -.375E+02 0.385E+02 0.331E+02 0.752E+02 -.539E+02 -.338E+02 -.378E+02 0.153E+02 0.473E+00 0.777E-04 0.957E-04 0.272E-01 0.469E+02 -.508E+02 0.756E+03 -.717E+02 0.585E+02 -.741E+03 0.245E+02 -.770E+01 -.148E+02 -.345E-03 0.344E-02 0.198E-01 0.500E+02 -.996E+01 0.207E+03 -.745E+02 0.262E+02 -.181E+03 0.244E+02 -.162E+02 -.257E+02 -.754E-03 0.338E-03 0.277E-01 -.407E+02 0.422E+00 0.487E+03 0.259E+02 -.169E+02 -.460E+03 0.148E+02 0.163E+02 -.270E+02 0.177E-02 -.655E-03 0.256E-01 0.500E+02 -.996E+01 0.207E+03 -.745E+02 0.262E+02 -.181E+03 0.244E+02 -.162E+02 -.257E+02 -.754E-03 0.354E-03 0.275E-01 -.407E+02 0.422E+00 0.487E+03 0.259E+02 -.169E+02 -.460E+03 0.148E+02 0.163E+02 -.270E+02 0.193E-02 -.744E-03 0.259E-01 0.220E+02 0.172E+02 -.760E+03 -.340E+02 -.186E+02 0.787E+03 0.120E+02 0.147E+01 -.264E+02 0.190E-03 -.203E-03 0.230E-01 -.425E+02 0.100E+01 -.994E+03 0.265E+02 0.187E+02 0.966E+03 0.159E+02 -.198E+02 0.285E+02 0.293E-02 -.890E-03 0.179E-01 0.220E+02 0.172E+02 -.760E+03 -.340E+02 -.186E+02 0.787E+03 0.120E+02 0.147E+01 -.264E+02 0.196E-03 -.201E-03 0.230E-01 -.425E+02 0.100E+01 -.994E+03 0.265E+02 0.187E+02 0.966E+03 0.159E+02 -.198E+02 0.285E+02 0.293E-02 -.903E-03 0.179E-01 0.240E-01 -.122E+02 -.827E+03 0.994E+01 -.498E+00 0.856E+03 -.990E+01 0.129E+02 -.290E+02 -.486E-03 -.217E-03 0.226E-01 -.111E+02 0.816E+01 -.104E+04 0.470E+02 0.396E+00 0.105E+04 -.358E+02 -.843E+01 -.730E+01 -.243E-02 0.700E-03 0.175E-01 0.240E-01 -.122E+02 -.827E+03 0.994E+01 -.498E+00 0.856E+03 -.990E+01 0.129E+02 -.290E+02 -.487E-03 -.211E-03 0.226E-01 -.111E+02 0.816E+01 -.104E+04 0.470E+02 0.396E+00 0.105E+04 -.358E+02 -.843E+01 -.730E+01 -.243E-02 0.706E-03 0.175E-01 0.105E+02 -.567E+02 -.106E+04 -.130E+02 0.751E+02 0.102E+04 0.248E+01 -.183E+02 0.395E+02 -.860E-03 -.782E-04 0.108E-01 -.135E+02 0.316E+01 -.499E+03 0.171E+02 -.227E+01 0.529E+03 -.359E+01 -.787E+00 -.292E+02 -.564E-04 -.206E-03 0.251E-01 0.105E+02 -.567E+02 -.106E+04 -.130E+02 0.751E+02 0.102E+04 0.248E+01 -.183E+02 0.395E+02 -.863E-03 -.686E-04 0.108E-01 -.135E+02 0.316E+01 -.499E+03 0.171E+02 -.227E+01 0.529E+03 -.359E+01 -.787E+00 -.292E+02 -.635E-04 -.194E-03 0.251E-01 0.187E+01 -.323E+02 -.479E+02 -.346E+01 0.368E+02 0.548E+02 0.159E+01 -.444E+01 -.685E+01 -.362E-04 0.516E-04 0.464E-02 0.135E+01 0.209E+02 0.185E+03 0.800E+00 -.242E+02 -.191E+03 -.212E+01 0.324E+01 0.599E+01 -.943E-03 0.524E-03 0.364E-02 0.187E+01 -.323E+02 -.479E+02 -.346E+01 0.368E+02 0.548E+02 0.159E+01 -.444E+01 -.685E+01 -.325E-04 0.386E-04 0.465E-02 0.135E+01 0.209E+02 0.185E+03 0.800E+00 -.242E+02 -.191E+03 -.212E+01 0.324E+01 0.599E+01 -.815E-03 0.365E-03 0.347E-02 -.592E+02 0.257E+02 0.227E+02 0.659E+02 -.299E+02 -.217E+02 -.686E+01 0.430E+01 -.927E+00 -.383E-04 0.734E-05 0.459E-02 0.385E+02 -.215E+02 0.123E+03 -.434E+02 0.264E+02 -.125E+03 0.498E+01 -.494E+01 0.154E+01 -.294E-04 -.307E-03 0.384E-02 -.592E+02 0.257E+02 0.227E+02 0.659E+02 -.299E+02 -.217E+02 -.686E+01 0.430E+01 -.927E+00 -.420E-04 -.214E-04 0.458E-02 0.385E+02 -.215E+02 0.123E+03 -.434E+02 0.264E+02 -.125E+03 0.498E+01 -.494E+01 0.154E+01 -.662E-04 -.372E-03 0.388E-02 0.488E+02 0.329E+02 0.262E+02 -.557E+02 -.370E+02 -.272E+02 0.682E+01 0.419E+01 0.103E+01 -.510E-04 -.463E-04 0.464E-02 -.326E+02 -.279E+02 0.123E+03 0.388E+02 0.320E+02 -.123E+03 -.601E+01 -.405E+01 -.308E-01 -.255E-03 -.312E-04 0.349E-02 0.488E+02 0.329E+02 0.262E+02 -.557E+02 -.370E+02 -.272E+02 0.682E+01 0.419E+01 0.103E+01 -.481E-04 -.258E-04 0.464E-02 -.326E+02 -.279E+02 0.123E+03 0.388E+02 0.320E+02 -.123E+03 -.601E+01 -.405E+01 -.308E-01 -.233E-03 0.639E-04 0.345E-02 0.251E+02 -.525E+02 -.158E+02 -.272E+02 0.601E+02 0.182E+02 0.214E+01 -.753E+01 -.233E+01 0.159E-04 0.395E-04 0.466E-02 -.139E+02 0.274E+02 0.196E+03 0.150E+02 -.335E+02 -.202E+03 -.106E+01 0.588E+01 0.534E+01 0.164E-03 0.130E-02 0.250E-02 0.251E+02 -.525E+02 -.158E+02 -.272E+02 0.601E+02 0.182E+02 0.214E+01 -.753E+01 -.233E+01 0.156E-04 0.538E-04 0.465E-02 -.139E+02 0.274E+02 0.196E+03 0.150E+02 -.335E+02 -.202E+03 -.106E+01 0.588E+01 0.534E+01 0.182E-03 0.153E-02 0.253E-02 -.665E+02 0.564E+01 0.458E+02 0.748E+02 -.662E+01 -.462E+02 -.812E+01 0.931E+00 0.351E+00 0.162E-03 0.369E-04 0.478E-02 0.444E+01 -.595E+01 0.154E+03 -.774E+01 0.673E+01 -.159E+03 0.333E+01 -.837E+00 0.522E+01 0.970E-03 -.247E-03 0.446E-02 -.665E+02 0.564E+01 0.458E+02 0.748E+02 -.662E+01 -.462E+02 -.812E+01 0.931E+00 0.351E+00 0.195E-03 0.350E-04 0.473E-02 0.444E+01 -.595E+01 0.154E+03 -.774E+01 0.673E+01 -.159E+03 0.333E+01 -.837E+00 0.522E+01 0.107E-02 -.317E-03 0.469E-02 0.282E+02 0.330E+02 0.966E+02 -.303E+02 -.375E+02 -.102E+03 0.225E+01 0.432E+01 0.494E+01 -.206E-03 -.955E-04 0.469E-02 -.641E+02 -.411E+02 0.107E+03 0.710E+02 0.456E+02 -.108E+03 -.684E+01 -.436E+01 0.123E+01 0.231E-03 0.143E-05 0.404E-02 0.282E+02 0.330E+02 0.966E+02 -.303E+02 -.375E+02 -.102E+03 0.225E+01 0.432E+01 0.494E+01 -.186E-03 -.658E-04 0.464E-02 -.641E+02 -.411E+02 0.107E+03 0.710E+02 0.456E+02 -.108E+03 -.684E+01 -.436E+01 0.123E+01 0.241E-03 -.180E-04 0.409E-02 0.156E+02 -.192E+02 -.629E+02 -.171E+02 0.234E+02 0.583E+02 0.148E+01 -.416E+01 0.444E+01 0.152E-04 0.229E-04 0.415E-02 0.291E+02 0.623E+02 -.222E+03 -.328E+02 -.683E+02 0.226E+03 0.385E+01 0.595E+01 -.427E+01 0.397E-03 0.279E-03 0.160E-02 0.156E+02 -.192E+02 -.629E+02 -.171E+02 0.234E+02 0.583E+02 0.148E+01 -.416E+01 0.444E+01 0.161E-04 0.231E-04 0.415E-02 0.291E+02 0.623E+02 -.222E+03 -.328E+02 -.683E+02 0.226E+03 0.385E+01 0.595E+01 -.427E+01 0.397E-03 0.278E-03 0.160E-02 -.373E+02 0.204E+02 -.892E+02 0.426E+02 -.239E+02 0.867E+02 -.522E+01 0.337E+01 0.247E+01 0.105E-03 -.749E-04 0.404E-02 -.827E+02 -.822E+01 -.197E+03 0.909E+02 0.879E+01 0.199E+03 -.807E+01 -.616E+00 -.217E+01 -.247E-03 -.827E-04 0.217E-02 -.373E+02 0.204E+02 -.892E+02 0.426E+02 -.239E+02 0.867E+02 -.522E+01 0.337E+01 0.247E+01 0.105E-03 -.757E-04 0.404E-02 -.827E+02 -.822E+01 -.197E+03 0.909E+02 0.879E+01 0.199E+03 -.807E+01 -.616E+00 -.217E+01 -.247E-03 -.837E-04 0.217E-02 0.316E+02 0.117E+02 -.984E+02 -.364E+02 -.144E+02 0.954E+02 0.473E+01 0.276E+01 0.293E+01 -.696E-04 -.673E-04 0.403E-02 0.746E+02 -.270E+02 -.206E+03 -.819E+02 0.296E+02 0.209E+03 0.721E+01 -.264E+01 -.299E+01 -.236E-05 0.327E-04 0.220E-02 0.316E+02 0.117E+02 -.984E+02 -.364E+02 -.144E+02 0.954E+02 0.473E+01 0.276E+01 0.293E+01 -.692E-04 -.664E-04 0.403E-02 0.746E+02 -.270E+02 -.206E+03 -.819E+02 0.296E+02 0.209E+03 0.721E+01 -.264E+01 -.299E+01 -.184E-05 0.331E-04 0.220E-02 -.710E+01 -.602E+02 -.858E+02 0.798E+01 0.671E+02 0.821E+02 -.905E+00 -.710E+01 0.371E+01 -.295E-04 0.234E-04 0.401E-02 0.610E+01 0.472E+02 -.126E+03 -.769E+01 -.530E+02 0.122E+03 0.148E+01 0.569E+01 0.411E+01 -.624E-04 0.207E-03 0.345E-02 -.710E+01 -.602E+02 -.858E+02 0.798E+01 0.671E+02 0.821E+02 -.905E+00 -.710E+01 0.371E+01 -.293E-04 0.231E-04 0.401E-02 0.610E+01 0.472E+02 -.126E+03 -.769E+01 -.530E+02 0.122E+03 0.148E+01 0.569E+01 0.411E+01 -.621E-04 0.208E-03 0.345E-02 0.669E+02 0.165E+02 -.230E+03 -.734E+02 -.185E+02 0.235E+03 0.638E+01 0.200E+01 -.479E+01 0.347E-03 0.149E-03 -.528E-04 0.373E+02 0.593E+01 -.251E+02 -.442E+02 -.690E+01 0.210E+02 0.673E+01 0.975E+00 0.386E+01 -.302E-04 -.125E-04 0.437E-02 0.669E+02 0.165E+02 -.230E+03 -.734E+02 -.185E+02 0.235E+03 0.638E+01 0.200E+01 -.479E+01 0.347E-03 0.151E-03 -.530E-04 0.373E+02 0.593E+01 -.251E+02 -.442E+02 -.690E+01 0.210E+02 0.673E+01 0.975E+00 0.386E+01 -.309E-04 -.109E-04 0.438E-02 -.699E+02 0.652E+01 -.227E+03 0.769E+02 -.773E+01 0.231E+03 -.694E+01 0.119E+01 -.427E+01 -.506E-03 0.567E-04 0.962E-04 -.331E+02 0.488E+01 -.140E+02 0.392E+02 -.558E+01 0.912E+01 -.600E+01 0.725E+00 0.478E+01 -.234E-05 -.634E-05 0.442E-02 -.699E+02 0.652E+01 -.227E+03 0.769E+02 -.773E+01 0.231E+03 -.694E+01 0.119E+01 -.427E+01 -.506E-03 0.558E-04 0.962E-04 -.331E+02 0.488E+01 -.140E+02 0.392E+02 -.558E+01 0.912E+01 -.600E+01 0.725E+00 0.478E+01 -.573E-06 -.818E-05 0.441E-02 ----------------------------------------------------------------------------------------------- -.295E+02 0.115E+02 0.205E+02 0.213E-13 0.341E-12 -.475E-11 0.295E+02 -.115E+02 -.216E+02 -.716E-02 0.579E-02 0.110E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09071 -0.08672 15.19887 -0.056054 0.065055 -0.060903 3.51453 4.86358 15.19887 -0.056054 0.065055 -0.060903 6.78045 9.03668 21.08081 0.051200 0.136493 -0.138200 3.17522 4.08638 21.08081 0.051200 0.136493 -0.138200 3.20813 8.12141 18.48432 -0.171860 -0.043056 0.663640 3.96984 1.81389 12.46096 0.202630 -0.215047 0.306547 6.81336 3.17111 18.48432 -0.171860 -0.043056 0.663640 0.36460 6.76419 12.46096 0.202630 -0.215047 0.306547 0.78582 2.26085 18.72887 0.046641 0.095690 -0.072002 6.59108 7.84068 12.24101 -0.013499 -0.042114 -0.063920 4.39106 7.21114 18.72887 0.046641 0.095690 -0.072002 2.98584 2.89039 12.24101 -0.013499 -0.042114 -0.063920 3.10300 9.03634 19.71944 0.033738 -0.308269 -0.264612 3.99594 0.80071 11.41879 -0.077536 0.187073 0.221085 6.70824 4.08604 19.71944 0.033738 -0.308269 -0.264612 0.39070 5.75101 11.41879 -0.077536 0.187073 0.221085 3.43511 8.88590 17.27436 -0.066383 0.146650 -0.134787 3.62647 1.14226 13.84314 0.104655 0.122236 -0.346948 7.04034 3.93560 17.27436 -0.066383 0.146650 -0.134787 0.02124 6.09256 13.84314 0.104655 0.122236 -0.346948 1.98525 7.28418 18.46419 0.091374 0.118065 0.043188 5.34130 2.42105 12.67506 -0.321130 -0.042614 -0.147304 5.59049 2.33389 18.46419 0.091374 0.118065 0.043188 1.73607 7.37135 12.67506 -0.321130 -0.042614 -0.147304 1.47262 0.75326 16.35925 0.109945 -0.061834 -0.005345 5.41930 9.05968 14.25366 -0.030689 0.054229 0.117121 5.07786 5.70356 16.35925 0.109945 -0.061834 -0.005345 1.81406 4.10938 14.25366 -0.030689 0.054229 0.117121 2.40225 4.93471 17.04677 -0.023247 -0.110705 -0.163628 4.94224 4.84658 13.79583 -0.312438 0.015347 0.048823 6.00748 -0.01559 17.04677 -0.023247 -0.110705 -0.163628 1.33700 9.79687 13.79583 -0.312438 0.015347 0.048823 0.34904 7.82539 15.80395 -0.025140 0.122392 0.018213 6.61610 1.95030 14.84044 0.012342 -0.098580 0.074306 3.95427 2.87510 15.80395 -0.025140 0.122392 0.018213 3.01086 6.90059 14.84044 0.012342 -0.098580 0.074306 1.03133 0.47259 20.49036 -0.039018 0.017196 0.195324 1.05203 7.95290 22.11853 -0.120692 -0.044547 0.224274 4.63656 5.42288 20.49036 -0.039018 0.017196 0.195324 4.65727 3.00261 22.11853 -0.120692 -0.044547 0.224274 1.50016 5.21454 20.80756 0.082696 0.204739 -0.221535 1.98113 2.53099 21.99464 0.029461 0.133584 0.086002 5.10540 0.26425 20.80756 0.082696 0.204739 -0.221535 5.58637 7.48129 21.99464 0.029461 0.133584 0.086002 3.14815 5.26340 23.03652 0.032703 0.043103 -0.030226 3.25007 2.86842 19.49235 -0.030448 0.101950 0.272097 6.75338 0.31311 23.03652 0.032703 0.043103 -0.030226 6.85531 7.81872 19.49235 -0.030448 0.101950 0.272097 1.30534 1.25788 17.17474 -0.030464 0.071576 0.078922 5.71832 8.61162 13.40119 0.047808 0.002296 -0.006128 4.91057 6.20817 17.17474 -0.030464 0.071576 0.078922 2.11309 3.66132 13.40119 0.047808 0.002296 -0.006128 2.29889 0.24236 16.49766 -0.156913 0.036283 -0.002770 4.72929 9.75403 14.02200 0.039945 -0.029855 -0.020306 5.90413 5.19266 16.49766 -0.156913 0.036283 -0.002770 1.12405 4.80374 14.02200 0.039945 -0.029855 -0.020306 1.55989 4.44203 16.92773 0.009309 0.050653 -0.035590 5.77718 5.39477 13.79507 0.179100 0.091577 0.015332 5.16513 9.39233 16.92773 0.009309 0.050653 -0.035590 2.17194 0.44448 13.79507 0.179100 0.091577 0.015332 2.12552 5.83280 17.32208 -0.010886 0.069045 0.068091 5.08338 4.12431 13.14426 -0.040631 -0.247432 -0.118550 5.73075 0.88250 17.32208 -0.010886 0.069045 0.068091 1.47814 9.07461 13.14426 -0.040631 -0.247432 -0.118550 1.32029 7.70974 15.75287 0.197307 -0.019033 -0.043241 6.07768 2.09686 13.97685 0.009116 -0.077666 -0.124516 4.92553 2.75944 15.75287 0.197307 -0.019033 -0.043241 2.47245 7.04715 13.97685 0.009116 -0.077666 -0.124516 0.04444 7.19611 15.07087 0.064208 -0.151096 -0.027952 0.21979 2.47219 14.68284 0.056892 0.081170 0.127662 3.64968 2.24581 15.07087 0.064208 -0.151096 -0.027952 3.82502 7.42249 14.68284 0.056892 0.081170 0.127662 0.80184 1.15464 19.75909 -0.072405 -0.015032 -0.081172 0.62374 7.24697 22.64224 0.160093 -0.047486 -0.111417 4.40708 6.10494 19.75909 -0.072405 -0.015032 -0.081172 4.22898 2.29667 22.64224 0.160093 -0.047486 -0.111417 1.82259 9.86245 20.10702 0.090628 -0.123995 0.002717 1.98345 8.01187 22.38968 0.090843 -0.037866 -0.122104 5.42783 4.91215 20.10702 0.090628 -0.123995 0.002717 5.58869 3.06158 22.38968 0.090843 -0.037866 -0.122104 0.72085 4.76378 20.31126 0.044800 0.007628 -0.014875 1.12184 2.83328 22.33998 -0.033122 -0.004459 0.046148 4.32609 -0.18652 20.31126 0.044800 0.007628 -0.014875 4.72708 7.78358 22.33998 -0.033122 -0.004459 0.046148 1.61016 6.07916 20.34844 -0.017755 -0.205455 -0.002861 1.74912 1.73807 21.41866 -0.082185 -0.080478 -0.049971 5.21539 1.12886 20.34844 -0.017755 -0.205455 -0.002861 5.35436 6.68837 21.41866 -0.082185 -0.080478 -0.049971 2.40754 5.01620 23.62256 -0.062268 0.020131 0.039559 2.40454 2.74474 18.99770 -0.137613 0.012959 -0.175248 6.01278 0.06591 23.62256 -0.062268 0.020131 0.039559 6.00977 7.69503 18.99770 -0.137613 0.012959 -0.175248 0.35106 0.16027 23.56451 0.011881 -0.033512 -0.009205 0.41270 7.72750 18.87152 0.133061 0.033012 -0.053735 3.95629 5.11056 23.56451 0.011881 -0.033512 -0.009205 4.01794 2.77720 18.87152 0.133061 0.033012 -0.053735 ----------------------------------------------------------------------------------- total drift: 0.000611 0.000540 -0.006580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6082793489 eV energy without entropy= -502.5689720680 energy(sigma->0) = -502.58862571 d Force = 0.4598140E-01[ 0.589E-02, 0.861E-01] d Energy = 0.4651822E-01-0.537E-03 d Force = 0.1301897E+02[ 0.142E+02, 0.118E+02] d Ewald = 0.1302198E+02-0.301E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2206228E-01 (-0.5827235E+00) number of electron 320.0000012 magnetization augmentation part 24.2723200 magnetization free energy = -0.497578371105E+03 energy without entropy= -0.497540853212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1977990E-01 (-0.1184924E-01) number of electron 320.0000013 magnetization augmentation part 24.1798446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1919 0.1919 free energy = -0.497598151009E+03 energy without entropy= -0.497537268014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3171773E-02 (-0.6345319E-03) number of electron 320.0000012 magnetization augmentation part 24.3050964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4970 0.9016 0.0924 free energy = -0.497594979236E+03 energy without entropy= -0.497572316912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5772802E-02 (-0.2320703E-03) number of electron 320.0000012 magnetization augmentation part 24.2908876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 0.0954 0.9683 1.8210 free energy = -0.497589206434E+03 energy without entropy= -0.497559402053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1112567E-03 (-0.2243272E-03) number of electron 320.0000012 magnetization augmentation part 24.2381591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 2.0353 0.0956 1.0097 0.7761 free energy = -0.497589095177E+03 energy without entropy= -0.497539807509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4068400E-03 (-0.8315169E-03) number of electron 320.0000012 magnetization augmentation part 24.2684607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8235 2.0823 1.0230 0.8331 0.0956 0.0838 free energy = -0.497588688337E+03 energy without entropy= -0.497549762796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1014151E-02 (-0.4848307E-03) number of electron 320.0000012 magnetization augmentation part 24.2735849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 2.3182 1.1430 1.1430 0.8287 0.0956 0.0825 free energy = -0.497587674186E+03 energy without entropy= -0.497549839463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2758562E-04 (-0.7350433E-05) number of electron 320.0000012 magnetization augmentation part 24.2633297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 2.4426 1.3589 1.3589 0.8311 0.7654 0.0956 0.0825 free energy = -0.497587701772E+03 energy without entropy= -0.497546188759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6423525E-04 (-0.2137039E-05) number of electron 320.0000012 magnetization augmentation part 24.2688242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 2.4904 1.4215 1.4215 1.1330 0.8264 0.8264 0.0956 0.0825 free energy = -0.497587637537E+03 energy without entropy= -0.497548115997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2017372E-05 (-0.5604892E-06) number of electron 320.0000012 magnetization augmentation part 24.2688242 magnetization free energy = -0.497587639554E+03 energy without entropy= -0.497547947162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3371 2 -41.3371 3 -44.4918 4 -44.4918 5 -99.3928 6 -96.1963 7 -99.3928 8 -96.1965 9 -79.2650 10 -75.9697 11 -79.2650 12 -75.9696 13 -79.2517 14 -75.6996 15 -79.2517 16 -75.6997 17 -78.7655 18 -76.2214 19 -78.7655 20 -76.2215 21 -78.9809 22 -76.1434 23 -78.9809 24 -76.1434 25 -78.1426 26 -76.9629 27 -78.1426 28 -76.9629 29 -78.2083 30 -76.5646 31 -78.2083 32 -76.5645 33 -77.3468 34 -77.2980 35 -77.3469 36 -77.2979 37 -80.0738 38 -81.5312 39 -80.0738 40 -81.5312 41 -80.0919 42 -80.9870 43 -80.0919 44 -80.9870 45 -81.5857 46 -79.5557 47 -81.5857 48 -79.5557 49 -42.0856 50 -39.8971 51 -42.0856 52 -39.8972 53 -41.8183 54 -40.0852 55 -41.8183 56 -40.0853 57 -41.8608 58 -39.7166 59 -41.8608 60 -39.7166 61 -41.9515 62 -40.0370 63 -41.9515 64 -40.0370 65 -41.1650 66 -39.8549 67 -41.1650 68 -39.8548 69 -40.2479 70 -41.0723 71 -40.2480 72 -41.0722 73 -42.8355 74 -45.1896 75 -42.8355 76 -45.1896 77 -42.9582 78 -45.3770 79 -42.9582 80 -45.3770 81 -42.7143 82 -45.0202 83 -42.7143 84 -45.0202 85 -43.7982 86 -43.8316 87 -43.7982 88 -43.8316 89 -45.3845 90 -42.9232 91 -45.3845 92 -42.9231 93 -45.3070 94 -42.7291 95 -45.3070 96 -42.7291 E-fermi : -2.0765 XC(G=0): -4.3987 alpha+bet : -3.1374 Fermi energy: -2.0764803252 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7845 2.00000 2 -27.7697 2.00000 3 -26.3151 2.00000 4 -26.2723 2.00000 5 -26.1541 2.00000 6 -26.1178 2.00000 7 -25.6281 2.00000 8 -25.6218 2.00000 9 -24.8015 2.00000 10 -24.7113 2.00000 11 -24.5955 2.00000 12 -24.5868 2.00000 13 -24.5673 2.00000 14 -24.5522 2.00000 15 -24.2010 2.00000 16 -24.1874 2.00000 17 -23.7411 2.00000 18 -23.7051 2.00000 19 -23.6060 2.00000 20 -23.5961 2.00000 21 -23.4536 2.00000 22 -23.3642 2.00000 23 -22.9578 2.00000 24 -22.9061 2.00000 25 -22.8353 2.00000 26 -22.8252 2.00000 27 -22.1048 2.00000 28 -22.0904 2.00000 29 -21.8459 2.00000 30 -21.8418 2.00000 31 -21.5535 2.00000 32 -21.4686 2.00000 33 -21.2912 2.00000 34 -21.2220 2.00000 35 -20.5192 2.00000 36 -20.5030 2.00000 37 -20.4311 2.00000 38 -20.4239 2.00000 39 -20.2189 2.00000 40 -20.1127 2.00000 41 -14.3112 2.00000 42 -14.2124 2.00000 43 -14.1343 2.00000 44 -14.0374 2.00000 45 -14.0245 2.00000 46 -13.8437 2.00000 47 -13.3489 2.00000 48 -13.3441 2.00000 49 -13.0120 2.00000 50 -12.7666 2.00000 51 -12.6640 2.00000 52 -12.4860 2.00000 53 -12.2797 2.00000 54 -12.1253 2.00000 55 -11.6144 2.00000 56 -11.4388 2.00000 57 -11.2928 2.00000 58 -11.2628 2.00000 59 -11.0865 2.00000 60 -11.0839 2.00000 61 -10.9294 2.00000 62 -10.9080 2.00000 63 -10.8352 2.00000 64 -10.7833 2.00000 65 -10.7335 2.00000 66 -10.5959 2.00000 67 -10.5908 2.00000 68 -10.4506 2.00000 69 -10.3880 2.00000 70 -10.3336 2.00000 71 -10.0609 2.00000 72 -10.0511 2.00000 73 -9.9509 2.00000 74 -9.8905 2.00000 75 -9.8273 2.00000 76 -9.7908 2.00000 77 -9.5842 2.00000 78 -9.4958 2.00000 79 -9.4940 2.00000 80 -9.4564 2.00000 81 -9.4088 2.00000 82 -9.3529 2.00000 83 -9.1711 2.00000 84 -9.1081 2.00000 85 -9.0754 2.00000 86 -8.7271 2.00000 87 -8.6911 2.00000 88 -8.6770 2.00000 89 -8.3131 2.00000 90 -8.3037 2.00000 91 -8.1548 2.00000 92 -8.1293 2.00000 93 -8.0804 2.00000 94 -8.0686 2.00000 95 -8.0450 2.00000 96 -8.0233 2.00000 97 -7.8920 2.00000 98 -7.7893 2.00000 99 -7.7497 2.00000 100 -7.7214 2.00000 101 -7.5998 2.00000 102 -7.5185 2.00000 103 -7.5152 2.00000 104 -7.4735 2.00000 105 -7.4277 2.00000 106 -7.4079 2.00000 107 -7.3859 2.00000 108 -7.2765 2.00000 109 -7.1880 2.00000 110 -7.1652 2.00000 111 -7.0892 2.00000 112 -7.0597 2.00000 113 -7.0308 2.00000 114 -7.0259 2.00000 115 -6.9282 2.00000 116 -6.8676 2.00000 117 -6.7355 2.00000 118 -6.7205 2.00000 119 -6.6443 2.00000 120 -6.5988 2.00000 121 -6.5295 2.00000 122 -6.5032 2.00000 123 -6.4634 2.00000 124 -6.4202 2.00000 125 -6.2069 2.00000 126 -6.0161 2.00000 127 -5.5827 2.00000 128 -5.5402 2.00000 129 -5.4267 2.00000 130 -5.3931 2.00000 131 -5.3468 2.00000 132 -5.3083 2.00000 133 -5.2071 2.00000 134 -5.1471 2.00000 135 -5.0808 2.00000 136 -5.0328 2.00000 137 -4.8635 2.00000 138 -4.7517 2.00000 139 -4.7513 2.00000 140 -4.5397 2.00000 141 -4.5291 2.00000 142 -4.4149 2.00000 143 -4.3826 2.00000 144 -4.3032 2.00000 145 -4.2103 2.00000 146 -4.1135 2.00000 147 -4.0632 2.00000 148 -4.0119 2.00000 149 -3.9460 2.00000 150 -3.9278 2.00000 151 -3.8338 2.00000 152 -3.8288 2.00000 153 -3.4815 2.00000 154 -3.4081 2.00000 155 -2.5710 2.00000 156 -2.4910 2.00000 157 -2.4260 2.00000 158 -2.3549 2.00000 159 -2.2884 2.00000 160 -2.1249 1.82908 161 -2.1000 1.49477 162 -1.1975 0.00000 163 -0.8435 0.00000 164 -0.2456 0.00000 165 0.3150 0.00000 166 0.6312 0.00000 167 0.9169 0.00000 168 1.2149 0.00000 169 1.2616 0.00000 170 1.5085 0.00000 171 1.5648 0.00000 172 1.9767 0.00000 173 2.2116 0.00000 174 2.4184 0.00000 175 2.4220 0.00000 176 2.5267 0.00000 177 2.6305 0.00000 178 2.8550 0.00000 179 2.9749 0.00000 180 3.0275 0.00000 181 3.1208 0.00000 182 3.1358 0.00000 183 3.2265 0.00000 184 3.3874 0.00000 185 3.5246 0.00000 186 3.6400 0.00000 187 3.6620 0.00000 188 3.7580 0.00000 189 3.8854 0.00000 190 3.9107 0.00000 191 3.9796 0.00000 192 4.0706 0.00000 193 4.0712 0.00000 194 4.1310 0.00000 195 4.2158 0.00000 196 4.2883 0.00000 197 4.3747 0.00000 198 4.3775 0.00000 199 4.4616 0.00000 200 4.4672 0.00000 201 4.5912 0.00000 202 4.6671 0.00000 203 4.7670 0.00000 204 4.8991 0.00000 205 4.9527 0.00000 206 5.0131 0.00000 207 5.0484 0.00000 208 5.1619 0.00000 209 5.2084 0.00000 210 5.2319 0.00000 211 5.3382 0.00000 212 5.4162 0.00000 213 5.4423 0.00000 214 5.5138 0.00000 215 5.5684 0.00000 216 5.5745 0.00000 217 5.6599 0.00000 218 5.6959 0.00000 219 5.7450 0.00000 220 5.7592 0.00000 221 5.8219 0.00000 222 5.8314 0.00000 223 5.9922 0.00000 224 6.0337 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.7784 2.00000 2 -27.7710 2.00000 3 -26.3046 2.00000 4 -26.2833 2.00000 5 -26.1437 2.00000 6 -26.1258 2.00000 7 -25.6283 2.00000 8 -25.6251 2.00000 9 -24.7596 2.00000 10 -24.6995 2.00000 11 -24.6418 2.00000 12 -24.6262 2.00000 13 -24.5631 2.00000 14 -24.5555 2.00000 15 -24.2392 2.00000 16 -24.2376 2.00000 17 -23.7298 2.00000 18 -23.7169 2.00000 19 -23.5532 2.00000 20 -23.5242 2.00000 21 -23.4262 2.00000 22 -23.3680 2.00000 23 -22.9701 2.00000 24 -22.9472 2.00000 25 -22.8121 2.00000 26 -22.8033 2.00000 27 -22.0987 2.00000 28 -22.0910 2.00000 29 -21.8609 2.00000 30 -21.8580 2.00000 31 -21.5201 2.00000 32 -21.4742 2.00000 33 -21.2735 2.00000 34 -21.2432 2.00000 35 -20.5115 2.00000 36 -20.5035 2.00000 37 -20.4400 2.00000 38 -20.4359 2.00000 39 -20.1848 2.00000 40 -20.1327 2.00000 41 -14.3027 2.00000 42 -14.2041 2.00000 43 -14.1525 2.00000 44 -14.1061 2.00000 45 -14.0263 2.00000 46 -14.0246 2.00000 47 -13.3596 2.00000 48 -13.3543 2.00000 49 -12.9670 2.00000 50 -12.8398 2.00000 51 -12.6521 2.00000 52 -12.5322 2.00000 53 -12.2416 2.00000 54 -11.9456 2.00000 55 -11.5576 2.00000 56 -11.4496 2.00000 57 -11.3640 2.00000 58 -11.3517 2.00000 59 -11.0684 2.00000 60 -10.9822 2.00000 61 -10.8504 2.00000 62 -10.8410 2.00000 63 -10.7975 2.00000 64 -10.7086 2.00000 65 -10.6335 2.00000 66 -10.6262 2.00000 67 -10.5434 2.00000 68 -10.4924 2.00000 69 -10.3710 2.00000 70 -10.3696 2.00000 71 -10.1031 2.00000 72 -10.0261 2.00000 73 -9.8704 2.00000 74 -9.8481 2.00000 75 -9.7875 2.00000 76 -9.7207 2.00000 77 -9.6472 2.00000 78 -9.6159 2.00000 79 -9.4659 2.00000 80 -9.4241 2.00000 81 -9.4076 2.00000 82 -9.3329 2.00000 83 -9.1348 2.00000 84 -9.1225 2.00000 85 -9.0768 2.00000 86 -8.8624 2.00000 87 -8.7049 2.00000 88 -8.6845 2.00000 89 -8.3542 2.00000 90 -8.3234 2.00000 91 -8.1325 2.00000 92 -8.0911 2.00000 93 -8.0814 2.00000 94 -8.0705 2.00000 95 -8.0412 2.00000 96 -7.9561 2.00000 97 -7.9353 2.00000 98 -7.8496 2.00000 99 -7.7965 2.00000 100 -7.7354 2.00000 101 -7.6475 2.00000 102 -7.5502 2.00000 103 -7.5107 2.00000 104 -7.4737 2.00000 105 -7.4665 2.00000 106 -7.4108 2.00000 107 -7.3216 2.00000 108 -7.2678 2.00000 109 -7.2060 2.00000 110 -7.1471 2.00000 111 -7.1018 2.00000 112 -7.0822 2.00000 113 -7.0363 2.00000 114 -7.0294 2.00000 115 -6.9435 2.00000 116 -6.9011 2.00000 117 -6.7244 2.00000 118 -6.6966 2.00000 119 -6.5968 2.00000 120 -6.5712 2.00000 121 -6.5325 2.00000 122 -6.5100 2.00000 123 -6.4439 2.00000 124 -6.4181 2.00000 125 -6.1535 2.00000 126 -6.0393 2.00000 127 -5.6802 2.00000 128 -5.6654 2.00000 129 -5.5010 2.00000 130 -5.4754 2.00000 131 -5.3377 2.00000 132 -5.3087 2.00000 133 -5.2322 2.00000 134 -5.1733 2.00000 135 -5.0236 2.00000 136 -4.9969 2.00000 137 -4.8553 2.00000 138 -4.8338 2.00000 139 -4.7076 2.00000 140 -4.6462 2.00000 141 -4.4869 2.00000 142 -4.4250 2.00000 143 -4.3219 2.00000 144 -4.3058 2.00000 145 -4.1793 2.00000 146 -4.1269 2.00000 147 -4.0630 2.00000 148 -4.0383 2.00000 149 -3.9249 2.00000 150 -3.9179 2.00000 151 -3.8345 2.00000 152 -3.8342 2.00000 153 -3.4635 2.00000 154 -3.4235 2.00000 155 -2.5484 2.00000 156 -2.5085 2.00000 157 -2.3315 2.00000 158 -2.2994 2.00000 159 -2.1251 1.83073 160 -2.1123 1.68911 161 -2.0439 0.35641 162 -1.1568 0.00000 163 -0.7920 0.00000 164 -0.2912 0.00000 165 -0.1736 0.00000 166 0.4477 0.00000 167 0.5886 0.00000 168 1.1627 0.00000 169 1.4650 0.00000 170 1.7074 0.00000 171 1.9282 0.00000 172 1.9970 0.00000 173 2.3225 0.00000 174 2.4896 0.00000 175 2.5493 0.00000 176 2.7282 0.00000 177 2.8242 0.00000 178 2.8403 0.00000 179 2.9545 0.00000 180 3.0945 0.00000 181 3.1555 0.00000 182 3.1725 0.00000 183 3.4477 0.00000 184 3.4527 0.00000 185 3.5838 0.00000 186 3.6354 0.00000 187 3.7205 0.00000 188 3.7298 0.00000 189 3.8463 0.00000 190 3.8478 0.00000 191 3.9668 0.00000 192 3.9796 0.00000 193 4.0477 0.00000 194 4.0858 0.00000 195 4.1246 0.00000 196 4.2248 0.00000 197 4.3457 0.00000 198 4.4152 0.00000 199 4.4875 0.00000 200 4.5413 0.00000 201 4.5815 0.00000 202 4.6495 0.00000 203 4.6815 0.00000 204 4.7417 0.00000 205 4.8252 0.00000 206 4.8579 0.00000 207 4.9958 0.00000 208 5.0817 0.00000 209 5.1582 0.00000 210 5.1619 0.00000 211 5.3077 0.00000 212 5.3315 0.00000 213 5.4007 0.00000 214 5.4131 0.00000 215 5.5014 0.00000 216 5.5621 0.00000 217 5.5809 0.00000 218 5.6058 0.00000 219 5.7208 0.00000 220 5.7509 0.00000 221 5.8239 0.00000 222 5.8276 0.00000 223 5.9355 0.00000 224 6.0351 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.7771 2.00000 2 -27.7771 2.00000 3 -26.2961 2.00000 4 -26.2961 2.00000 5 -26.1336 2.00000 6 -26.1336 2.00000 7 -25.6250 2.00000 8 -25.6250 2.00000 9 -24.7581 2.00000 10 -24.7581 2.00000 11 -24.5895 2.00000 12 -24.5895 2.00000 13 -24.5598 2.00000 14 -24.5597 2.00000 15 -24.1949 2.00000 16 -24.1949 2.00000 17 -23.7210 2.00000 18 -23.7210 2.00000 19 -23.6146 2.00000 20 -23.6146 2.00000 21 -23.3939 2.00000 22 -23.3939 2.00000 23 -22.9345 2.00000 24 -22.9345 2.00000 25 -22.8305 2.00000 26 -22.8305 2.00000 27 -22.0981 2.00000 28 -22.0980 2.00000 29 -21.8442 2.00000 30 -21.8442 2.00000 31 -21.5093 2.00000 32 -21.5093 2.00000 33 -21.2598 2.00000 34 -21.2597 2.00000 35 -20.5097 2.00000 36 -20.5097 2.00000 37 -20.4295 2.00000 38 -20.4295 2.00000 39 -20.1629 2.00000 40 -20.1629 2.00000 41 -14.2358 2.00000 42 -14.2358 2.00000 43 -14.0546 2.00000 44 -14.0546 2.00000 45 -14.0244 2.00000 46 -14.0244 2.00000 47 -13.3424 2.00000 48 -13.3424 2.00000 49 -12.8426 2.00000 50 -12.8426 2.00000 51 -12.5387 2.00000 52 -12.5387 2.00000 53 -12.2951 2.00000 54 -12.2951 2.00000 55 -11.4774 2.00000 56 -11.4774 2.00000 57 -11.2473 2.00000 58 -11.2473 2.00000 59 -11.1539 2.00000 60 -11.1539 2.00000 61 -10.9133 2.00000 62 -10.9133 2.00000 63 -10.7619 2.00000 64 -10.7619 2.00000 65 -10.6721 2.00000 66 -10.6721 2.00000 67 -10.4907 2.00000 68 -10.4907 2.00000 69 -10.3405 2.00000 70 -10.3405 2.00000 71 -10.2225 2.00000 72 -10.2225 2.00000 73 -9.9269 2.00000 74 -9.9269 2.00000 75 -9.6090 2.00000 76 -9.6090 2.00000 77 -9.5986 2.00000 78 -9.5986 2.00000 79 -9.4909 2.00000 80 -9.4909 2.00000 81 -9.3984 2.00000 82 -9.3984 2.00000 83 -9.1401 2.00000 84 -9.1401 2.00000 85 -8.9654 2.00000 86 -8.9654 2.00000 87 -8.6992 2.00000 88 -8.6992 2.00000 89 -8.2883 2.00000 90 -8.2883 2.00000 91 -8.0815 2.00000 92 -8.0815 2.00000 93 -8.0090 2.00000 94 -8.0090 2.00000 95 -7.9729 2.00000 96 -7.9729 2.00000 97 -7.8742 2.00000 98 -7.8742 2.00000 99 -7.7731 2.00000 100 -7.7731 2.00000 101 -7.5936 2.00000 102 -7.5936 2.00000 103 -7.4737 2.00000 104 -7.4737 2.00000 105 -7.4296 2.00000 106 -7.4296 2.00000 107 -7.3148 2.00000 108 -7.3148 2.00000 109 -7.2329 2.00000 110 -7.2329 2.00000 111 -7.0880 2.00000 112 -7.0880 2.00000 113 -7.0728 2.00000 114 -7.0728 2.00000 115 -6.8853 2.00000 116 -6.8853 2.00000 117 -6.6962 2.00000 118 -6.6962 2.00000 119 -6.6401 2.00000 120 -6.6401 2.00000 121 -6.5080 2.00000 122 -6.5080 2.00000 123 -6.4107 2.00000 124 -6.4107 2.00000 125 -6.1174 2.00000 126 -6.1174 2.00000 127 -5.5667 2.00000 128 -5.5667 2.00000 129 -5.4142 2.00000 130 -5.4142 2.00000 131 -5.3183 2.00000 132 -5.3183 2.00000 133 -5.1759 2.00000 134 -5.1759 2.00000 135 -5.0842 2.00000 136 -5.0842 2.00000 137 -4.7791 2.00000 138 -4.7790 2.00000 139 -4.6148 2.00000 140 -4.6148 2.00000 141 -4.4826 2.00000 142 -4.4826 2.00000 143 -4.3735 2.00000 144 -4.3735 2.00000 145 -4.1550 2.00000 146 -4.1550 2.00000 147 -4.0429 2.00000 148 -4.0428 2.00000 149 -3.9266 2.00000 150 -3.9265 2.00000 151 -3.8403 2.00000 152 -3.8403 2.00000 153 -3.4443 2.00000 154 -3.4443 2.00000 155 -2.5271 2.00000 156 -2.5271 2.00000 157 -2.3215 2.00000 158 -2.3215 2.00000 159 -2.1151 1.72580 160 -2.1151 1.72492 161 -2.0319 0.20780 162 -2.0319 0.20780 163 -0.1652 0.00000 164 -0.1652 0.00000 165 0.5702 0.00000 166 0.5702 0.00000 167 0.9162 0.00000 168 0.9162 0.00000 169 1.2081 0.00000 170 1.2081 0.00000 171 1.5353 0.00000 172 1.5353 0.00000 173 2.3780 0.00000 174 2.3780 0.00000 175 2.5291 0.00000 176 2.5291 0.00000 177 2.9026 0.00000 178 2.9026 0.00000 179 3.1347 0.00000 180 3.1347 0.00000 181 3.2344 0.00000 182 3.2344 0.00000 183 3.3263 0.00000 184 3.3263 0.00000 185 3.5788 0.00000 186 3.5788 0.00000 187 3.6911 0.00000 188 3.6912 0.00000 189 3.8430 0.00000 190 3.8431 0.00000 191 3.9477 0.00000 192 3.9478 0.00000 193 4.1082 0.00000 194 4.1082 0.00000 195 4.2179 0.00000 196 4.2179 0.00000 197 4.4326 0.00000 198 4.4327 0.00000 199 4.4751 0.00000 200 4.4751 0.00000 201 4.6284 0.00000 202 4.6286 0.00000 203 4.7858 0.00000 204 4.7858 0.00000 205 4.9421 0.00000 206 4.9421 0.00000 207 5.1247 0.00000 208 5.1247 0.00000 209 5.1794 0.00000 210 5.1794 0.00000 211 5.3595 0.00000 212 5.3595 0.00000 213 5.3831 0.00000 214 5.3831 0.00000 215 5.4375 0.00000 216 5.4376 0.00000 217 5.5484 0.00000 218 5.5484 0.00000 219 5.7692 0.00000 220 5.7693 0.00000 221 5.8260 0.00000 222 5.8260 0.00000 223 5.8934 0.00000 224 5.8934 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.7771 2.00000 2 -27.7723 2.00000 3 -26.3031 2.00000 4 -26.2844 2.00000 5 -26.1479 2.00000 6 -26.1222 2.00000 7 -25.6282 2.00000 8 -25.6255 2.00000 9 -24.7564 2.00000 10 -24.7165 2.00000 11 -24.6361 2.00000 12 -24.6124 2.00000 13 -24.5595 2.00000 14 -24.5592 2.00000 15 -24.2569 2.00000 16 -24.2246 2.00000 17 -23.7307 2.00000 18 -23.7158 2.00000 19 -23.5623 2.00000 20 -23.5311 2.00000 21 -23.3906 2.00000 22 -23.3879 2.00000 23 -22.9633 2.00000 24 -22.9544 2.00000 25 -22.8090 2.00000 26 -22.8068 2.00000 27 -22.0973 2.00000 28 -22.0922 2.00000 29 -21.8677 2.00000 30 -21.8549 2.00000 31 -21.5063 2.00000 32 -21.4772 2.00000 33 -21.2864 2.00000 34 -21.2377 2.00000 35 -20.5154 2.00000 36 -20.5001 2.00000 37 -20.4503 2.00000 38 -20.4241 2.00000 39 -20.1885 2.00000 40 -20.1300 2.00000 41 -14.3165 2.00000 42 -14.2021 2.00000 43 -14.1533 2.00000 44 -14.0970 2.00000 45 -14.0327 2.00000 46 -14.0144 2.00000 47 -13.3659 2.00000 48 -13.3471 2.00000 49 -12.9374 2.00000 50 -12.8542 2.00000 51 -12.6274 2.00000 52 -12.5836 2.00000 53 -12.2548 2.00000 54 -11.9427 2.00000 55 -11.4748 2.00000 56 -11.4307 2.00000 57 -11.3439 2.00000 58 -11.2784 2.00000 59 -11.2100 2.00000 60 -11.1049 2.00000 61 -10.8960 2.00000 62 -10.8131 2.00000 63 -10.7933 2.00000 64 -10.7515 2.00000 65 -10.6691 2.00000 66 -10.5354 2.00000 67 -10.5059 2.00000 68 -10.4156 2.00000 69 -10.4092 2.00000 70 -10.2676 2.00000 71 -10.1736 2.00000 72 -10.0811 2.00000 73 -9.8762 2.00000 74 -9.8742 2.00000 75 -9.7464 2.00000 76 -9.6635 2.00000 77 -9.6394 2.00000 78 -9.5529 2.00000 79 -9.4441 2.00000 80 -9.4364 2.00000 81 -9.3864 2.00000 82 -9.3394 2.00000 83 -9.1837 2.00000 84 -9.1516 2.00000 85 -9.0780 2.00000 86 -9.0210 2.00000 87 -8.7104 2.00000 88 -8.6811 2.00000 89 -8.3404 2.00000 90 -8.3037 2.00000 91 -8.1339 2.00000 92 -8.0845 2.00000 93 -8.0344 2.00000 94 -7.9955 2.00000 95 -7.9708 2.00000 96 -7.9704 2.00000 97 -7.8723 2.00000 98 -7.8590 2.00000 99 -7.8101 2.00000 100 -7.7896 2.00000 101 -7.5953 2.00000 102 -7.5716 2.00000 103 -7.5606 2.00000 104 -7.5122 2.00000 105 -7.4057 2.00000 106 -7.3981 2.00000 107 -7.3120 2.00000 108 -7.2499 2.00000 109 -7.2024 2.00000 110 -7.1867 2.00000 111 -7.1452 2.00000 112 -7.1059 2.00000 113 -7.0674 2.00000 114 -7.0420 2.00000 115 -6.9526 2.00000 116 -6.9466 2.00000 117 -6.6939 2.00000 118 -6.6867 2.00000 119 -6.6487 2.00000 120 -6.6149 2.00000 121 -6.5229 2.00000 122 -6.5097 2.00000 123 -6.3733 2.00000 124 -6.3424 2.00000 125 -6.1224 2.00000 126 -6.1205 2.00000 127 -5.6794 2.00000 128 -5.6687 2.00000 129 -5.4886 2.00000 130 -5.4666 2.00000 131 -5.3490 2.00000 132 -5.3194 2.00000 133 -5.2356 2.00000 134 -5.1444 2.00000 135 -5.0226 2.00000 136 -4.9968 2.00000 137 -4.8672 2.00000 138 -4.8328 2.00000 139 -4.7152 2.00000 140 -4.6011 2.00000 141 -4.4647 2.00000 142 -4.4501 2.00000 143 -4.3410 2.00000 144 -4.3249 2.00000 145 -4.1649 2.00000 146 -4.1345 2.00000 147 -4.0604 2.00000 148 -4.0221 2.00000 149 -3.9475 2.00000 150 -3.9090 2.00000 151 -3.8416 2.00000 152 -3.8368 2.00000 153 -3.4664 2.00000 154 -3.4154 2.00000 155 -2.5621 2.00000 156 -2.5063 2.00000 157 -2.3189 2.00000 158 -2.2997 2.00000 159 -2.1236 1.81719 160 -2.1140 1.71148 161 -1.7029 0.00000 162 -1.6686 0.00000 163 -0.7370 0.00000 164 -0.6271 0.00000 165 0.3212 0.00000 166 0.4117 0.00000 167 1.1132 0.00000 168 1.1132 0.00000 169 1.6276 0.00000 170 1.7026 0.00000 171 1.8044 0.00000 172 1.8198 0.00000 173 2.1355 0.00000 174 2.2043 0.00000 175 2.4688 0.00000 176 2.6089 0.00000 177 2.6951 0.00000 178 2.7641 0.00000 179 2.9160 0.00000 180 2.9594 0.00000 181 3.2594 0.00000 182 3.3152 0.00000 183 3.4123 0.00000 184 3.4628 0.00000 185 3.5783 0.00000 186 3.6666 0.00000 187 3.7828 0.00000 188 3.7848 0.00000 189 3.7996 0.00000 190 3.8647 0.00000 191 3.9517 0.00000 192 3.9817 0.00000 193 4.0681 0.00000 194 4.1104 0.00000 195 4.2458 0.00000 196 4.3329 0.00000 197 4.3703 0.00000 198 4.4400 0.00000 199 4.5444 0.00000 200 4.5680 0.00000 201 4.6000 0.00000 202 4.7090 0.00000 203 4.7591 0.00000 204 4.7775 0.00000 205 4.8728 0.00000 206 4.9359 0.00000 207 5.0281 0.00000 208 5.0552 0.00000 209 5.1317 0.00000 210 5.2289 0.00000 211 5.2888 0.00000 212 5.3272 0.00000 213 5.3991 0.00000 214 5.4096 0.00000 215 5.5193 0.00000 216 5.5552 0.00000 217 5.5868 0.00000 218 5.6149 0.00000 219 5.6921 0.00000 220 5.7290 0.00000 221 5.7888 0.00000 222 5.8285 0.00000 223 5.8987 0.00000 224 5.9663 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.002 -0.001 0.000 0.004 -0.002 9.673 30.918 0.001 0.008 -0.004 0.002 0.017 -0.009 0.000 0.001 6.927 0.001 -0.000 10.355 0.002 -0.001 0.002 0.008 0.001 6.927 0.001 0.002 10.356 0.001 -0.001 -0.004 -0.000 0.001 6.927 -0.001 0.001 10.354 0.000 0.002 10.355 0.002 -0.001 14.564 0.003 -0.001 0.004 0.017 0.002 10.356 0.001 0.003 14.566 0.002 -0.002 -0.009 -0.001 0.001 10.354 -0.001 0.002 14.562 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.005 0.001 0.000 0.006 0.001 0.000 0.001 0.001 -0.001 0.005 0.001 -0.001 0.006 0.001 0.001 0.002 0.000 -0.003 0.007 0.000 -0.004 0.008 -0.000 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 -0.006 -0.027 0.016 0.000 0.003 -0.003 0.004 0.001 -0.008 -0.013 0.010 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.006 -0.000 0.099 -0.001 0.002 -0.011 0.000 -0.000 -0.000 0.002 0.002 -0.001 -0.003 -0.027 0.001 -0.001 0.098 -0.008 0.000 -0.011 0.001 -0.002 0.001 0.003 0.010 -0.010 0.016 -0.001 0.002 -0.008 0.111 -0.000 0.001 -0.012 -0.004 -0.001 0.003 -0.017 0.004 0.000 0.000 -0.011 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.004 -0.000 -0.000 -0.002 -0.004 0.000 0.000 0.000 0.016 0.007 0.003 0.009 0.012 0.001 -0.000 0.002 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.013 0.002 0.004 0.012 -0.008 0.000 0.002 0.003 0.003 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.013 0.001 -0.001 0.010 -0.017 0.000 -0.001 0.002 0.009 0.004 -0.012 0.042 -0.004 0.010 -0.001 -0.003 -0.010 0.004 0.000 0.001 -0.001 0.012 0.012 0.010 -0.004 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289504 Edisp (eV): -5.05152 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78571.98789 78152.42486-84862.98134 -99.46034 737.53392 233.65581 Hartree 83234.86997 83347.56930-77405.12610 -88.38905 417.04715 170.48936 E(xc) -1467.52154 -1471.06740 -1472.01586 -0.17934 1.84068 0.41234 Local ************************157932.86914 194.33439 -1088.50849 -396.32085 n-local -843.83414 -842.50331 -850.86232 0.76944 3.29968 -0.05945 augment 202.01384 215.28109 218.06501 -0.52057 -4.37723 -0.41080 Kinetic 5992.58382 6180.13156 6228.90477 -7.16722 -65.61891 -5.05416 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.39923 -6.92114 -6.01216 -0.00948 0.19343 0.04037 ------------------------------------------------------------------------------------- Total 2.16549 -1.43902 -4.42021 -0.62216 1.41022 2.75263 in kB 1.86925 -1.24216 -3.81554 -0.53705 1.21731 2.37608 external pressure = -1.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.593E+01 -.298E+01 0.145E+03 -.542E+01 0.284E+01 -.146E+03 -.611E+00 0.191E+00 0.910E+00 0.615E-04 -.681E-03 -.891E-02 0.593E+01 -.298E+01 0.145E+03 -.542E+01 0.284E+01 -.146E+03 -.611E+00 0.191E+00 0.910E+00 -.138E-03 0.188E-03 -.877E-02 0.218E+01 -.555E+01 -.272E+03 -.229E+01 0.558E+01 0.270E+03 0.150E+00 0.115E+00 0.168E+01 -.365E-04 0.743E-04 -.965E-02 0.218E+01 -.555E+01 -.272E+03 -.229E+01 0.558E+01 0.270E+03 0.150E+00 0.115E+00 0.168E+01 -.380E-04 0.948E-04 -.964E-02 0.965E+01 -.206E+02 -.272E+03 -.109E+02 0.213E+02 0.267E+03 0.116E+01 -.611E+00 0.527E+01 -.156E-03 -.857E-04 -.270E-01 0.856E+01 0.121E+02 0.100E+04 -.951E+01 -.131E+02 -.101E+04 0.108E+01 0.764E+00 0.585E+01 0.174E-02 0.795E-03 -.171E-01 0.965E+01 -.206E+02 -.272E+03 -.109E+02 0.213E+02 0.267E+03 0.116E+01 -.611E+00 0.527E+01 -.110E-03 0.724E-04 -.267E-01 0.856E+01 0.121E+02 0.100E+04 -.951E+01 -.131E+02 -.101E+04 0.108E+01 0.764E+00 0.585E+01 0.275E-02 0.185E-02 -.217E-01 -.159E+03 0.114E+03 -.323E+03 0.190E+03 -.136E+03 0.325E+03 -.309E+02 0.222E+02 -.212E+01 0.514E-03 -.404E-03 -.269E-01 0.199E+03 -.181E+03 0.111E+04 -.228E+03 0.214E+03 -.112E+04 0.298E+02 -.333E+02 0.133E+02 0.622E-02 -.812E-02 -.734E-02 -.159E+03 0.114E+03 -.323E+03 0.190E+03 -.136E+03 0.325E+03 -.309E+02 0.222E+02 -.212E+01 0.517E-03 -.380E-03 -.271E-01 0.199E+03 -.181E+03 0.111E+04 -.228E+03 0.214E+03 -.112E+04 0.298E+02 -.333E+02 0.133E+02 0.400E-02 -.438E-02 -.641E-02 0.158E+02 -.116E+03 -.712E+03 -.193E+02 0.135E+03 0.741E+03 0.352E+01 -.191E+02 -.294E+02 -.313E-04 0.132E-02 -.304E-01 -.188E+01 0.208E+03 0.128E+04 0.302E+01 -.244E+03 -.132E+04 -.122E+01 0.361E+02 0.386E+02 0.245E-03 0.433E-02 0.765E-02 0.158E+02 -.116E+03 -.712E+03 -.193E+02 0.135E+03 0.741E+03 0.352E+01 -.191E+02 -.294E+02 -.177E-04 0.146E-02 -.303E-01 -.188E+01 0.208E+03 0.128E+04 0.302E+01 -.244E+03 -.132E+04 -.122E+01 0.361E+02 0.386E+02 0.452E-03 0.843E-02 0.810E-02 -.330E+02 -.137E+03 0.201E+03 0.399E+02 0.161E+03 -.243E+03 -.707E+01 -.243E+02 0.427E+02 0.301E-04 -.271E-03 -.259E-01 0.641E+02 0.115E+03 0.557E+03 -.709E+02 -.129E+03 -.528E+03 0.698E+01 0.147E+02 -.292E+02 0.178E-02 0.228E-02 -.282E-01 -.330E+02 -.137E+03 0.201E+03 0.399E+02 0.161E+03 -.243E+03 -.707E+01 -.243E+02 0.427E+02 0.148E-03 0.329E-03 -.256E-01 0.641E+02 0.115E+03 0.557E+03 -.709E+02 -.129E+03 -.528E+03 0.698E+01 0.147E+02 -.292E+02 0.303E-02 0.586E-02 -.327E-01 0.193E+03 0.126E+03 -.251E+03 -.229E+03 -.153E+03 0.249E+03 0.358E+02 0.264E+02 0.260E+01 -.572E-03 -.307E-03 -.267E-01 -.263E+03 -.868E+02 0.100E+04 0.300E+03 0.103E+03 -.100E+04 -.381E+02 -.164E+02 0.223E+01 -.528E-02 -.235E-02 -.128E-01 0.193E+03 0.126E+03 -.251E+03 -.229E+03 -.153E+03 0.249E+03 0.358E+02 0.264E+02 0.260E+01 -.519E-03 -.319E-03 -.263E-01 -.263E+03 -.868E+02 0.100E+04 0.300E+03 0.103E+03 -.100E+04 -.381E+02 -.164E+02 0.223E+01 -.732E-02 -.410E-02 -.145E-01 -.122E+02 -.228E+02 0.216E+03 -.634E+01 0.261E+02 -.250E+03 0.186E+02 -.336E+01 0.341E+02 -.146E-03 -.115E-02 -.255E-01 0.285E+02 0.381E+02 0.596E+03 -.216E+02 -.488E+02 -.566E+03 -.690E+01 0.107E+02 -.293E+02 0.228E-02 -.220E-02 -.279E-01 -.122E+02 -.228E+02 0.216E+03 -.634E+01 0.261E+02 -.250E+03 0.186E+02 -.336E+01 0.341E+02 0.534E-04 -.132E-04 -.258E-01 0.285E+02 0.381E+02 0.596E+03 -.216E+02 -.488E+02 -.566E+03 -.690E+01 0.107E+02 -.293E+02 0.663E-03 0.179E-02 -.271E-01 -.375E+02 0.384E+02 0.343E+02 0.751E+02 -.538E+02 -.352E+02 -.376E+02 0.153E+02 0.760E+00 -.797E-04 0.693E-03 -.249E-01 0.466E+02 -.508E+02 0.756E+03 -.713E+02 0.585E+02 -.741E+03 0.244E+02 -.765E+01 -.149E+02 0.113E-02 -.127E-02 -.233E-01 -.375E+02 0.384E+02 0.343E+02 0.751E+02 -.538E+02 -.352E+02 -.376E+02 0.153E+02 0.760E+00 0.104E-03 -.172E-03 -.249E-01 0.466E+02 -.508E+02 0.756E+03 -.713E+02 0.585E+02 -.741E+03 0.244E+02 -.765E+01 -.149E+02 0.374E-04 -.678E-02 -.235E-01 0.498E+02 -.101E+02 0.206E+03 -.739E+02 0.263E+02 -.180E+03 0.241E+02 -.161E+02 -.261E+02 0.114E-02 -.452E-03 -.296E-01 -.407E+02 0.583E-01 0.487E+03 0.260E+02 -.162E+02 -.460E+03 0.148E+02 0.161E+02 -.271E+02 -.204E-02 0.160E-03 -.271E-01 0.498E+02 -.101E+02 0.206E+03 -.739E+02 0.263E+02 -.180E+03 0.241E+02 -.161E+02 -.261E+02 0.824E-03 0.964E-04 -.273E-01 -.407E+02 0.574E-01 0.487E+03 0.260E+02 -.162E+02 -.460E+03 0.148E+02 0.161E+02 -.271E+02 -.346E-02 0.116E-02 -.299E-01 0.216E+02 0.170E+02 -.760E+03 -.335E+02 -.183E+02 0.787E+03 0.119E+02 0.132E+01 -.264E+02 -.286E-03 -.554E-03 -.313E-01 -.421E+02 0.502E+00 -.995E+03 0.258E+02 0.200E+02 0.968E+03 0.162E+02 -.206E+02 0.278E+02 -.404E-02 0.341E-03 -.282E-01 0.216E+02 0.170E+02 -.760E+03 -.335E+02 -.183E+02 0.787E+03 0.119E+02 0.132E+01 -.264E+02 -.281E-03 -.467E-03 -.313E-01 -.421E+02 0.502E+00 -.995E+03 0.258E+02 0.200E+02 0.968E+03 0.162E+02 -.206E+02 0.278E+02 -.403E-02 0.356E-03 -.282E-01 0.116E+00 -.128E+02 -.826E+03 0.988E+01 0.278E+00 0.855E+03 -.993E+01 0.127E+02 -.292E+02 0.351E-03 -.166E-03 -.317E-01 -.114E+02 0.804E+01 -.104E+04 0.473E+02 0.641E+00 0.105E+04 -.358E+02 -.859E+01 -.727E+01 0.333E-02 -.141E-02 -.274E-01 0.116E+00 -.128E+02 -.826E+03 0.988E+01 0.278E+00 0.855E+03 -.993E+01 0.127E+02 -.292E+02 0.356E-03 -.246E-03 -.317E-01 -.114E+02 0.804E+01 -.104E+04 0.473E+02 0.641E+00 0.105E+04 -.358E+02 -.859E+01 -.727E+01 0.333E-02 -.142E-02 -.275E-01 0.108E+02 -.572E+02 -.106E+04 -.133E+02 0.758E+02 0.102E+04 0.251E+01 -.186E+02 0.392E+02 0.108E-02 -.478E-03 -.191E-01 -.134E+02 0.333E+01 -.499E+03 0.169E+02 -.247E+01 0.528E+03 -.352E+01 -.774E+00 -.291E+02 0.566E-04 -.454E-04 -.291E-01 0.108E+02 -.572E+02 -.106E+04 -.133E+02 0.758E+02 0.102E+04 0.251E+01 -.186E+02 0.392E+02 0.109E-02 -.504E-03 -.191E-01 -.134E+02 0.333E+01 -.499E+03 0.169E+02 -.247E+01 0.528E+03 -.352E+01 -.774E+00 -.291E+02 0.733E-04 -.970E-04 -.293E-01 0.196E+01 -.318E+02 -.479E+02 -.355E+01 0.363E+02 0.548E+02 0.160E+01 -.439E+01 -.684E+01 -.874E-04 0.265E-04 -.396E-02 0.151E+01 0.208E+02 0.185E+03 0.620E+00 -.240E+02 -.191E+03 -.211E+01 0.323E+01 0.595E+01 0.146E-02 -.111E-02 -.461E-02 0.196E+01 -.318E+02 -.479E+02 -.355E+01 0.363E+02 0.548E+02 0.160E+01 -.439E+01 -.684E+01 -.758E-04 0.114E-03 -.402E-02 0.151E+01 0.208E+02 0.185E+03 0.620E+00 -.240E+02 -.191E+03 -.211E+01 0.323E+01 0.595E+01 0.782E-03 -.167E-03 -.415E-02 -.589E+02 0.262E+02 0.225E+02 0.657E+02 -.305E+02 -.215E+02 -.684E+01 0.436E+01 -.948E+00 0.842E-04 -.267E-03 -.422E-02 0.390E+02 -.214E+02 0.123E+03 -.440E+02 0.263E+02 -.125E+03 0.504E+01 -.493E+01 0.154E+01 0.713E-04 0.391E-04 -.432E-02 -.589E+02 0.262E+02 0.225E+02 0.657E+02 -.305E+02 -.215E+02 -.684E+01 0.436E+01 -.948E+00 0.136E-03 -.700E-04 -.424E-02 0.390E+02 -.214E+02 0.123E+03 -.440E+02 0.263E+02 -.125E+03 0.504E+01 -.493E+01 0.154E+01 -.847E-04 0.880E-03 -.464E-02 0.489E+02 0.328E+02 0.259E+02 -.558E+02 -.370E+02 -.270E+02 0.683E+01 0.419E+01 0.101E+01 0.275E-04 0.119E-03 -.414E-02 -.323E+02 -.278E+02 0.124E+03 0.384E+02 0.318E+02 -.124E+03 -.595E+01 -.402E+01 -.577E-02 0.531E-03 0.424E-03 -.420E-02 0.489E+02 0.328E+02 0.259E+02 -.558E+02 -.370E+02 -.270E+02 0.683E+01 0.419E+01 0.101E+01 0.484E-04 -.287E-04 -.415E-02 -.323E+02 -.278E+02 0.124E+03 0.384E+02 0.318E+02 -.124E+03 -.595E+01 -.402E+01 -.577E-02 0.748E-04 -.420E-03 -.388E-02 0.247E+02 -.523E+02 -.159E+02 -.268E+02 0.597E+02 0.184E+02 0.209E+01 -.748E+01 -.234E+01 0.547E-04 -.257E-04 -.420E-02 -.142E+02 0.272E+02 0.196E+03 0.152E+02 -.333E+02 -.202E+03 -.108E+01 0.586E+01 0.534E+01 -.472E-05 -.114E-02 -.305E-02 0.247E+02 -.523E+02 -.159E+02 -.268E+02 0.597E+02 0.184E+02 0.209E+01 -.748E+01 -.234E+01 0.772E-04 -.125E-03 -.413E-02 -.142E+02 0.272E+02 0.196E+03 0.152E+02 -.333E+02 -.202E+03 -.108E+01 0.586E+01 0.534E+01 -.359E-03 -.253E-02 -.314E-02 -.661E+02 0.546E+01 0.469E+02 0.742E+02 -.640E+01 -.474E+02 -.803E+01 0.922E+00 0.451E+00 -.911E-04 -.455E-04 -.494E-02 0.422E+01 -.573E+01 0.154E+03 -.752E+01 0.649E+01 -.160E+03 0.332E+01 -.821E+00 0.523E+01 -.977E-03 0.294E-03 -.494E-02 -.661E+02 0.546E+01 0.469E+02 0.742E+02 -.640E+01 -.474E+02 -.803E+01 0.922E+00 0.451E+00 -.429E-04 0.257E-04 -.453E-02 0.422E+01 -.573E+01 0.154E+03 -.752E+01 0.649E+01 -.160E+03 0.332E+01 -.821E+00 0.523E+01 -.153E-02 0.499E-03 -.582E-02 0.283E+02 0.330E+02 0.965E+02 -.306E+02 -.375E+02 -.101E+03 0.227E+01 0.431E+01 0.493E+01 0.378E-03 0.187E-03 -.531E-02 -.641E+02 -.406E+02 0.107E+03 0.709E+02 0.449E+02 -.108E+03 -.683E+01 -.429E+01 0.124E+01 -.259E-03 0.170E-04 -.422E-02 0.283E+02 0.330E+02 0.965E+02 -.306E+02 -.375E+02 -.101E+03 0.227E+01 0.431E+01 0.493E+01 0.250E-03 0.117E-03 -.475E-02 -.641E+02 -.406E+02 0.107E+03 0.709E+02 0.449E+02 -.108E+03 -.683E+01 -.429E+01 0.124E+01 -.420E-03 -.356E-04 -.454E-02 0.153E+02 -.190E+02 -.627E+02 -.169E+02 0.231E+02 0.582E+02 0.147E+01 -.413E+01 0.444E+01 0.260E-04 -.198E-03 -.484E-02 0.286E+02 0.632E+02 -.222E+03 -.323E+02 -.693E+02 0.226E+03 0.378E+01 0.605E+01 -.422E+01 -.583E-03 -.537E-03 -.283E-02 0.153E+02 -.190E+02 -.627E+02 -.169E+02 0.231E+02 0.582E+02 0.147E+01 -.413E+01 0.444E+01 0.262E-04 -.180E-03 -.486E-02 0.286E+02 0.632E+02 -.222E+03 -.323E+02 -.693E+02 0.226E+03 0.378E+01 0.605E+01 -.422E+01 -.582E-03 -.537E-03 -.283E-02 -.370E+02 0.203E+02 -.891E+02 0.422E+02 -.238E+02 0.866E+02 -.517E+01 0.336E+01 0.245E+01 -.121E-03 0.140E-03 -.504E-02 -.829E+02 -.750E+01 -.196E+03 0.910E+02 0.801E+01 0.198E+03 -.808E+01 -.537E+00 -.211E+01 0.427E-03 0.131E-03 -.351E-02 -.370E+02 0.203E+02 -.891E+02 0.422E+02 -.238E+02 0.866E+02 -.517E+01 0.336E+01 0.245E+01 -.119E-03 0.160E-03 -.503E-02 -.829E+02 -.750E+01 -.196E+03 0.910E+02 0.801E+01 0.198E+03 -.808E+01 -.537E+00 -.211E+01 0.428E-03 0.133E-03 -.351E-02 0.318E+02 0.119E+02 -.988E+02 -.365E+02 -.146E+02 0.959E+02 0.474E+01 0.279E+01 0.290E+01 0.117E-03 0.198E-03 -.510E-02 0.747E+02 -.267E+02 -.206E+03 -.820E+02 0.293E+02 0.209E+03 0.723E+01 -.260E+01 -.300E+01 -.910E-04 0.617E-04 -.350E-02 0.318E+02 0.119E+02 -.988E+02 -.365E+02 -.146E+02 0.959E+02 0.474E+01 0.279E+01 0.290E+01 0.118E-03 0.181E-03 -.510E-02 0.747E+02 -.267E+02 -.206E+03 -.820E+02 0.293E+02 0.209E+03 0.723E+01 -.260E+01 -.300E+01 -.903E-04 0.605E-04 -.350E-02 -.710E+01 -.599E+02 -.848E+02 0.799E+01 0.668E+02 0.810E+02 -.922E+00 -.707E+01 0.379E+01 -.397E-04 -.143E-03 -.511E-02 0.591E+01 0.471E+02 -.126E+03 -.747E+01 -.529E+02 0.122E+03 0.146E+01 0.568E+01 0.410E+01 0.152E-03 -.341E-03 -.496E-02 -.710E+01 -.599E+02 -.848E+02 0.799E+01 0.668E+02 0.810E+02 -.922E+00 -.707E+01 0.379E+01 -.385E-04 -.156E-03 -.510E-02 0.591E+01 0.471E+02 -.126E+03 -.747E+01 -.529E+02 0.122E+03 0.146E+01 0.568E+01 0.410E+01 0.153E-03 -.337E-03 -.497E-02 0.669E+02 0.168E+02 -.230E+03 -.733E+02 -.188E+02 0.235E+03 0.637E+01 0.203E+01 -.475E+01 -.606E-03 -.255E-03 -.599E-03 0.371E+02 0.591E+01 -.248E+02 -.439E+02 -.687E+01 0.208E+02 0.670E+01 0.971E+00 0.387E+01 0.137E-03 0.226E-04 -.449E-02 0.669E+02 0.168E+02 -.230E+03 -.733E+02 -.188E+02 0.235E+03 0.637E+01 0.203E+01 -.475E+01 -.606E-03 -.257E-03 -.600E-03 0.371E+02 0.591E+01 -.248E+02 -.439E+02 -.687E+01 0.208E+02 0.670E+01 0.971E+00 0.387E+01 0.142E-03 0.138E-04 -.453E-02 -.700E+02 0.684E+01 -.226E+03 0.769E+02 -.809E+01 0.231E+03 -.694E+01 0.123E+01 -.422E+01 0.738E-03 -.763E-04 -.804E-03 -.330E+02 0.486E+01 -.141E+02 0.390E+02 -.557E+01 0.930E+01 -.598E+01 0.728E+00 0.475E+01 -.100E-03 0.129E-04 -.445E-02 -.700E+02 0.684E+01 -.226E+03 0.769E+02 -.809E+01 0.231E+03 -.694E+01 0.123E+01 -.422E+01 0.738E-03 -.739E-04 -.804E-03 -.330E+02 0.486E+01 -.141E+02 0.390E+02 -.557E+01 0.930E+01 -.598E+01 0.728E+00 0.475E+01 -.102E-03 0.234E-04 -.440E-02 ----------------------------------------------------------------------------------------------- -.288E+02 0.147E+02 0.245E+02 -.220E-12 -.527E-12 -.218E-11 0.288E+02 -.147E+02 -.232E+02 0.899E-02 -.123E-01 -.128E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08978 -0.08579 15.19868 -0.085422 0.053813 -0.040397 3.51546 4.86451 15.19868 -0.085422 0.053813 -0.040397 6.78178 9.03948 21.07998 0.033147 0.133868 -0.113588 3.17654 4.08918 21.07998 0.033147 0.133868 -0.113588 3.20669 8.11979 18.49033 -0.104446 0.048356 0.422016 3.96777 1.81237 12.46325 0.118416 -0.150858 0.275214 6.81193 3.16950 18.49033 -0.104446 0.048356 0.422016 0.36253 6.76266 12.46325 0.118416 -0.150858 0.275214 0.78638 2.26154 18.72682 0.075840 0.065590 -0.029390 6.58878 7.84099 12.24261 0.013260 -0.072607 -0.054889 4.39161 7.21184 18.72682 0.075840 0.065590 -0.029390 2.98355 2.89070 12.24261 0.013260 -0.072607 -0.054889 3.10166 9.03012 19.72637 0.020082 -0.285658 -0.216335 3.99406 0.80263 11.41881 -0.078778 0.148783 0.192397 6.70690 4.07983 19.72637 0.020082 -0.285658 -0.216335 0.38883 5.75293 11.41881 -0.078778 0.148783 0.192397 3.43052 8.88800 17.27930 -0.079685 0.110040 -0.025432 3.62140 1.14030 13.84240 0.103270 0.107997 -0.311993 7.03576 3.93771 17.27930 -0.079685 0.110040 -0.025432 0.01616 6.09059 13.84240 0.103270 0.107997 -0.311993 1.98683 7.28146 18.46437 0.012279 0.070954 0.090830 5.33721 2.41912 12.67873 -0.261242 -0.018915 -0.144449 5.59207 2.33117 18.46437 0.012279 0.070954 0.090830 1.73198 7.36941 12.67873 -0.261242 -0.018915 -0.144449 1.47297 0.75876 16.35805 0.073350 -0.036621 0.018423 5.41890 9.05980 14.25483 -0.009069 0.009764 0.090297 5.07821 5.70905 16.35805 0.073350 -0.036621 0.018423 1.81367 4.10950 14.25483 -0.009069 0.009764 0.090297 2.39843 4.93400 17.04377 -0.008364 -0.034865 -0.131654 4.93893 4.84435 13.79815 -0.219874 0.039436 0.002663 6.00367 -0.01629 17.04377 -0.008364 -0.034865 -0.131654 1.33370 9.79464 13.79815 -0.219874 0.039436 0.002663 0.35558 7.82478 15.80452 0.087401 0.094267 -0.019505 6.61816 1.95205 14.83877 0.081304 -0.075808 0.072928 3.96081 2.87448 15.80452 0.087401 0.094267 -0.019505 3.01292 6.90234 14.83877 0.081304 -0.075808 0.072928 1.03220 0.47527 20.49134 0.006349 -0.007737 0.147648 1.05078 7.95993 22.12337 -0.067150 -0.040392 0.238712 4.63743 5.42557 20.49134 0.006349 -0.007737 0.147648 4.65601 3.00963 22.12337 -0.067150 -0.040392 0.238712 1.49996 5.21667 20.80582 0.081628 0.175617 -0.208185 1.98139 2.53381 21.99539 0.027953 0.096576 0.055273 5.10520 0.26638 20.80582 0.081628 0.175617 -0.208185 5.58663 7.48410 21.99539 0.027953 0.096576 0.055273 3.14742 5.26655 23.03860 0.027422 0.039401 -0.021756 3.25050 2.87222 19.49242 -0.017186 0.088236 0.209251 6.75266 0.31626 23.03860 0.027422 0.039401 -0.021756 6.85574 7.82252 19.49242 -0.017186 0.088236 0.209251 1.30370 1.25989 17.17619 -0.023243 0.053984 0.044893 5.71798 8.61002 13.40152 0.040904 0.021227 0.023802 4.90893 6.21019 17.17619 -0.023243 0.053984 0.044893 2.11274 3.65973 13.40152 0.040904 0.021227 0.023802 2.29439 0.24175 16.49874 -0.127394 0.022639 0.005973 4.72472 9.74894 14.02417 0.039194 -0.008712 -0.027172 5.89962 5.19205 16.49874 -0.127394 0.022639 0.005973 1.11949 4.79865 14.02417 0.039194 -0.008712 -0.027172 1.55558 4.44199 16.92846 -0.009899 0.052554 -0.041311 5.77488 5.39453 13.79419 0.127953 0.066526 0.026978 5.16081 9.39228 16.92846 -0.009899 0.052554 -0.041311 2.16964 0.44423 13.79419 0.127953 0.066526 0.026978 2.12517 5.83373 17.32320 0.000220 -0.007737 0.038256 5.08265 4.12258 13.14586 -0.061032 -0.239808 -0.101590 5.73040 0.88344 17.32320 0.000220 -0.007737 0.038256 1.47742 9.07287 13.14586 -0.061032 -0.239808 -0.101590 1.32893 7.70895 15.74081 0.093195 0.005002 -0.021901 6.08126 2.09579 13.97412 -0.001469 -0.072153 -0.128375 4.93417 2.75865 15.74081 0.093195 0.005002 -0.021901 2.47603 7.04609 13.97412 -0.001469 -0.072153 -0.128375 0.04712 7.19636 15.07209 0.047253 -0.141677 -0.008605 0.22648 2.46892 14.67894 -0.005686 0.055101 0.140075 3.65235 2.24606 15.07209 0.047253 -0.141677 -0.008605 3.83172 7.41921 14.67894 -0.005686 0.055101 0.140075 0.80405 1.15613 19.75759 -0.068102 -0.019704 -0.065549 0.63099 7.24379 22.63856 0.116665 -0.070087 -0.102988 4.40928 6.10643 19.75759 -0.068102 -0.019704 -0.065549 4.23623 2.29350 22.63856 0.116665 -0.070087 -0.102988 1.82276 9.86108 20.10722 0.050616 -0.089407 0.035548 1.98541 8.00976 22.38646 0.087668 -0.023048 -0.146639 5.42799 4.91079 20.10722 0.050616 -0.089407 0.035548 5.59065 3.05946 22.38646 0.087668 -0.023048 -0.146639 0.71955 4.76172 20.31540 0.055633 0.020381 -0.013896 1.12096 2.83134 22.34130 -0.043288 0.008262 0.057008 4.32478 -0.18857 20.31540 0.055633 0.020381 -0.013896 4.72619 7.78163 22.34130 -0.043288 0.008262 0.057008 1.61156 6.07576 20.33790 -0.019935 -0.178275 -0.019857 1.75047 1.73971 21.41900 -0.069060 -0.055199 -0.033852 5.21679 1.12547 20.33790 -0.019935 -0.178275 -0.019857 5.35571 6.69000 21.41900 -0.069060 -0.055199 -0.033852 2.40537 5.01533 23.62249 -0.016680 0.025428 0.030234 2.40555 2.74859 18.99503 -0.106710 0.018756 -0.151813 6.01061 0.06504 23.62249 -0.016680 0.025428 0.030234 6.01079 7.69889 18.99503 -0.106710 0.018756 -0.151813 0.35268 0.15824 23.56280 -0.030942 -0.034293 -0.012222 0.41483 7.73052 18.87179 0.093655 0.031006 -0.025076 3.95791 5.10854 23.56280 -0.030942 -0.034293 -0.012222 4.02006 2.78023 18.87179 0.093655 0.031006 -0.025076 ----------------------------------------------------------------------------------- total drift: 0.001290 0.000414 0.006845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6391592740 eV energy without entropy= -502.5994668824 energy(sigma->0) = -502.61931308 d Force = 0.3086672E-01[ 0.270E-01, 0.347E-01] d Energy = 0.3087993E-01-0.132E-04 d Force = 0.2674566E+01[ 0.281E+01, 0.254E+01] d Ewald = 0.2674582E+01-0.160E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030880 1 .order -0.030867 -0.034692 -0.027041 (g-gl).g = 0.234E+00 g.g = 0.230E+00 gl.gl = 0.148E+00 g(Force) = 0.230E+00 g(Stress)= 0.000E+00 ortho = 0.790E-02 gamma = 1.58631 trial = 0.14308 opt step = 0.57233 (harmonic = 0.64880) maximal distance =0.03455826 next E = -502.686934 (d E = -0.07866) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3725753E-01 (-0.5235394E+01) number of electron 320.0000011 magnetization augmentation part 24.2628983 magnetization free energy = -0.497550380003E+03 energy without entropy= -0.497515847614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1530590E+00 (-0.1068052E+00) number of electron 320.0000011 magnetization augmentation part 24.0431130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2380 0.2380 free energy = -0.497703439017E+03 energy without entropy= -0.497642604382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2777495E-01 (-0.4926259E-01) number of electron 320.0000011 magnetization augmentation part 24.3037134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5258 0.9213 0.1304 free energy = -0.497675664071E+03 energy without entropy= -0.497654528656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1687936E-01 (-0.2200026E-02) number of electron 320.0000011 magnetization augmentation part 24.2958624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 0.1361 0.9295 1.8240 free energy = -0.497658784709E+03 energy without entropy= -0.497637759544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1996748E-01 (-0.1772412E-02) number of electron 320.0000011 magnetization augmentation part 24.2863597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 2.2290 0.1359 0.9583 0.9583 free energy = -0.497638817232E+03 energy without entropy= -0.497614756143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1835130E-02 (-0.5806821E-03) number of electron 320.0000011 magnetization augmentation part 24.2189111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.2407 0.9458 0.9458 0.1358 0.2724 free energy = -0.497636982103E+03 energy without entropy= -0.497586337224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4843971E-03 (-0.3221305E-02) number of electron 320.0000011 magnetization augmentation part 24.2382622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 2.2358 0.8901 0.8901 0.5854 0.1358 0.0758 free energy = -0.497637466500E+03 energy without entropy= -0.497593886028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2838046E-02 (-0.8937830E-03) number of electron 320.0000011 magnetization augmentation part 24.2651041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 2.2726 1.1738 1.1738 0.8854 0.7263 0.1359 0.0757 free energy = -0.497634628453E+03 energy without entropy= -0.497598585368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9090843E-03 (-0.4065480E-04) number of electron 320.0000011 magnetization augmentation part 24.2313332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 2.1010 1.9076 1.1622 1.1622 0.9549 0.1359 0.4911 0.0757 free energy = -0.497635537538E+03 energy without entropy= -0.497588012809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1074771E-02 (-0.3652734E-04) number of electron 320.0000011 magnetization augmentation part 24.2533574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 2.3493 1.4834 1.4834 1.0805 0.8572 0.8572 0.1359 0.5169 0.0757 free energy = -0.497634462766E+03 energy without entropy= -0.497593918658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1358768E-04 (-0.8513880E-05) number of electron 320.0000011 magnetization augmentation part 24.2551319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 2.4639 1.3894 1.3894 1.2512 0.9675 0.8627 0.8627 0.1359 0.5012 0.0757 free energy = -0.497634449179E+03 energy without entropy= -0.497594652099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1420405E-05 (-0.5046702E-06) number of electron 320.0000011 magnetization augmentation part 24.2551319 magnetization free energy = -0.497634447758E+03 energy without entropy= -0.497594925685E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3300 2 -41.3301 3 -44.5202 4 -44.5202 5 -99.4339 6 -96.1950 7 -99.4339 8 -96.1952 9 -79.3236 10 -75.9367 11 -79.3236 12 -75.9363 13 -79.3682 14 -75.6912 15 -79.3682 16 -75.6918 17 -78.7071 18 -76.2451 19 -78.7072 20 -76.2451 21 -79.0564 22 -76.1627 23 -79.0564 24 -76.1631 25 -78.1382 26 -76.9542 27 -78.1382 28 -76.9542 29 -78.2000 30 -76.5681 31 -78.2000 32 -76.5681 33 -77.3200 34 -77.3056 35 -77.3201 36 -77.3054 37 -80.1160 38 -81.5511 39 -80.1160 40 -81.5511 41 -80.1395 42 -80.9783 43 -80.1395 44 -80.9783 45 -81.5609 46 -79.6020 47 -81.5609 48 -79.6020 49 -42.0596 50 -39.8304 51 -42.0596 52 -39.8305 53 -41.8200 54 -40.1222 55 -41.8200 56 -40.1223 57 -41.8561 58 -39.6587 59 -41.8561 60 -39.6586 61 -41.8908 62 -40.0308 63 -41.8908 64 -40.0307 65 -41.0159 66 -39.8723 67 -41.0160 68 -39.8722 69 -40.2422 70 -41.0211 71 -40.2422 72 -41.0209 73 -42.8601 74 -45.2069 75 -42.8601 76 -45.2069 77 -42.9708 78 -45.3584 79 -42.9708 80 -45.3584 81 -42.7864 82 -45.0221 83 -42.7864 84 -45.0221 85 -43.8458 86 -43.8074 87 -43.8458 88 -43.8074 89 -45.3359 90 -42.9404 91 -45.3359 92 -42.9404 93 -45.2547 94 -42.7402 95 -45.2547 96 -42.7402 E-fermi : -2.0679 XC(G=0): -4.4063 alpha+bet : -3.1374 Fermi energy: -2.0679223559 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8547 2.00000 2 -27.8398 2.00000 3 -26.3000 2.00000 4 -26.2564 2.00000 5 -26.1357 2.00000 6 -26.0987 2.00000 7 -25.6193 2.00000 8 -25.6128 2.00000 9 -24.8467 2.00000 10 -24.7536 2.00000 11 -24.6237 2.00000 12 -24.6214 2.00000 13 -24.5936 2.00000 14 -24.5786 2.00000 15 -24.2170 2.00000 16 -24.2101 2.00000 17 -23.7694 2.00000 18 -23.7580 2.00000 19 -23.6362 2.00000 20 -23.6047 2.00000 21 -23.5540 2.00000 22 -23.4855 2.00000 23 -22.9343 2.00000 24 -22.8781 2.00000 25 -22.8218 2.00000 26 -22.8142 2.00000 27 -22.0615 2.00000 28 -22.0428 2.00000 29 -21.8193 2.00000 30 -21.8121 2.00000 31 -21.5375 2.00000 32 -21.4529 2.00000 33 -21.2858 2.00000 34 -21.2101 2.00000 35 -20.5006 2.00000 36 -20.4922 2.00000 37 -20.4525 2.00000 38 -20.4244 2.00000 39 -20.2661 2.00000 40 -20.1503 2.00000 41 -14.3327 2.00000 42 -14.1630 2.00000 43 -14.1025 2.00000 44 -14.0297 2.00000 45 -14.0194 2.00000 46 -13.8901 2.00000 47 -13.3209 2.00000 48 -13.3168 2.00000 49 -13.0405 2.00000 50 -12.8085 2.00000 51 -12.6949 2.00000 52 -12.5009 2.00000 53 -12.3128 2.00000 54 -12.1511 2.00000 55 -11.6577 2.00000 56 -11.4535 2.00000 57 -11.3386 2.00000 58 -11.3112 2.00000 59 -11.1365 2.00000 60 -11.0922 2.00000 61 -10.9597 2.00000 62 -10.9323 2.00000 63 -10.8417 2.00000 64 -10.7892 2.00000 65 -10.7318 2.00000 66 -10.6026 2.00000 67 -10.5877 2.00000 68 -10.4718 2.00000 69 -10.4125 2.00000 70 -10.3455 2.00000 71 -10.0813 2.00000 72 -10.0625 2.00000 73 -9.9255 2.00000 74 -9.8870 2.00000 75 -9.8589 2.00000 76 -9.7871 2.00000 77 -9.5827 2.00000 78 -9.5216 2.00000 79 -9.5091 2.00000 80 -9.3910 2.00000 81 -9.3864 2.00000 82 -9.3460 2.00000 83 -9.2235 2.00000 84 -9.1586 2.00000 85 -9.0384 2.00000 86 -8.7191 2.00000 87 -8.6681 2.00000 88 -8.6490 2.00000 89 -8.3188 2.00000 90 -8.3136 2.00000 91 -8.1742 2.00000 92 -8.1415 2.00000 93 -8.0891 2.00000 94 -8.0744 2.00000 95 -8.0659 2.00000 96 -8.0210 2.00000 97 -7.8983 2.00000 98 -7.7986 2.00000 99 -7.7717 2.00000 100 -7.7526 2.00000 101 -7.6172 2.00000 102 -7.5644 2.00000 103 -7.5566 2.00000 104 -7.5260 2.00000 105 -7.4852 2.00000 106 -7.4474 2.00000 107 -7.4139 2.00000 108 -7.2970 2.00000 109 -7.2141 2.00000 110 -7.2037 2.00000 111 -7.1434 2.00000 112 -7.1021 2.00000 113 -7.0588 2.00000 114 -7.0453 2.00000 115 -6.9504 2.00000 116 -6.8849 2.00000 117 -6.7333 2.00000 118 -6.7042 2.00000 119 -6.6433 2.00000 120 -6.6102 2.00000 121 -6.5576 2.00000 122 -6.5380 2.00000 123 -6.4953 2.00000 124 -6.4382 2.00000 125 -6.2212 2.00000 126 -6.0139 2.00000 127 -5.6489 2.00000 128 -5.6126 2.00000 129 -5.4351 2.00000 130 -5.3998 2.00000 131 -5.3531 2.00000 132 -5.3244 2.00000 133 -5.2036 2.00000 134 -5.1324 2.00000 135 -5.0814 2.00000 136 -5.0378 2.00000 137 -4.8491 2.00000 138 -4.7677 2.00000 139 -4.7537 2.00000 140 -4.5498 2.00000 141 -4.5314 2.00000 142 -4.4274 2.00000 143 -4.3873 2.00000 144 -4.3142 2.00000 145 -4.2178 2.00000 146 -4.1077 2.00000 147 -4.0627 2.00000 148 -4.0042 2.00000 149 -3.9479 2.00000 150 -3.9215 2.00000 151 -3.8422 2.00000 152 -3.8408 2.00000 153 -3.4852 2.00000 154 -3.4115 2.00000 155 -2.5710 2.00000 156 -2.4882 2.00000 157 -2.4192 2.00000 158 -2.3514 2.00000 159 -2.2847 2.00000 160 -2.1175 1.83900 161 -2.0907 1.48012 162 -1.1857 0.00000 163 -0.8417 0.00000 164 -0.2404 0.00000 165 0.3391 0.00000 166 0.6524 0.00000 167 0.8902 0.00000 168 1.2017 0.00000 169 1.2744 0.00000 170 1.5211 0.00000 171 1.5820 0.00000 172 1.9617 0.00000 173 2.2067 0.00000 174 2.4088 0.00000 175 2.4211 0.00000 176 2.5133 0.00000 177 2.6182 0.00000 178 2.8670 0.00000 179 2.9546 0.00000 180 3.0446 0.00000 181 3.0952 0.00000 182 3.1079 0.00000 183 3.2110 0.00000 184 3.3707 0.00000 185 3.5021 0.00000 186 3.6452 0.00000 187 3.6596 0.00000 188 3.7764 0.00000 189 3.8677 0.00000 190 3.8731 0.00000 191 3.9271 0.00000 192 4.0596 0.00000 193 4.0825 0.00000 194 4.1464 0.00000 195 4.1911 0.00000 196 4.2872 0.00000 197 4.3566 0.00000 198 4.3902 0.00000 199 4.4561 0.00000 200 4.4667 0.00000 201 4.5948 0.00000 202 4.6337 0.00000 203 4.7311 0.00000 204 4.8728 0.00000 205 4.9340 0.00000 206 4.9953 0.00000 207 5.0342 0.00000 208 5.1582 0.00000 209 5.1958 0.00000 210 5.2155 0.00000 211 5.3309 0.00000 212 5.3894 0.00000 213 5.4100 0.00000 214 5.5209 0.00000 215 5.5616 0.00000 216 5.5699 0.00000 217 5.6483 0.00000 218 5.6783 0.00000 219 5.7371 0.00000 220 5.7457 0.00000 221 5.8112 0.00000 222 5.8175 0.00000 223 5.9761 0.00000 224 6.0210 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8486 2.00000 2 -27.8412 2.00000 3 -26.2891 2.00000 4 -26.2674 2.00000 5 -26.1255 2.00000 6 -26.1071 2.00000 7 -25.6194 2.00000 8 -25.6161 2.00000 9 -24.8052 2.00000 10 -24.7478 2.00000 11 -24.6665 2.00000 12 -24.6610 2.00000 13 -24.5895 2.00000 14 -24.5820 2.00000 15 -24.2707 2.00000 16 -24.2627 2.00000 17 -23.7017 2.00000 18 -23.6998 2.00000 19 -23.6319 2.00000 20 -23.6121 2.00000 21 -23.5156 2.00000 22 -23.4778 2.00000 23 -22.9490 2.00000 24 -22.9246 2.00000 25 -22.7962 2.00000 26 -22.7878 2.00000 27 -22.0543 2.00000 28 -22.0442 2.00000 29 -21.8348 2.00000 30 -21.8302 2.00000 31 -21.5036 2.00000 32 -21.4574 2.00000 33 -21.2658 2.00000 34 -21.2328 2.00000 35 -20.4944 2.00000 36 -20.4842 2.00000 37 -20.4645 2.00000 38 -20.4436 2.00000 39 -20.2279 2.00000 40 -20.1714 2.00000 41 -14.3308 2.00000 42 -14.1844 2.00000 43 -14.1112 2.00000 44 -14.1091 2.00000 45 -14.0197 2.00000 46 -14.0161 2.00000 47 -13.3343 2.00000 48 -13.3306 2.00000 49 -13.0080 2.00000 50 -12.8817 2.00000 51 -12.6787 2.00000 52 -12.5574 2.00000 53 -12.2813 2.00000 54 -11.9759 2.00000 55 -11.5939 2.00000 56 -11.4717 2.00000 57 -11.4049 2.00000 58 -11.3981 2.00000 59 -11.0925 2.00000 60 -10.9828 2.00000 61 -10.8646 2.00000 62 -10.8534 2.00000 63 -10.8032 2.00000 64 -10.7151 2.00000 65 -10.6469 2.00000 66 -10.6415 2.00000 67 -10.5657 2.00000 68 -10.4996 2.00000 69 -10.3952 2.00000 70 -10.3864 2.00000 71 -10.1240 2.00000 72 -10.0492 2.00000 73 -9.8522 2.00000 74 -9.8467 2.00000 75 -9.8081 2.00000 76 -9.7078 2.00000 77 -9.6669 2.00000 78 -9.6062 2.00000 79 -9.4918 2.00000 80 -9.4062 2.00000 81 -9.3779 2.00000 82 -9.3185 2.00000 83 -9.1652 2.00000 84 -9.1635 2.00000 85 -9.0518 2.00000 86 -8.8268 2.00000 87 -8.6962 2.00000 88 -8.6743 2.00000 89 -8.3522 2.00000 90 -8.3221 2.00000 91 -8.1723 2.00000 92 -8.1051 2.00000 93 -8.0977 2.00000 94 -8.0799 2.00000 95 -8.0417 2.00000 96 -7.9846 2.00000 97 -7.9468 2.00000 98 -7.8752 2.00000 99 -7.8108 2.00000 100 -7.7565 2.00000 101 -7.6587 2.00000 102 -7.5670 2.00000 103 -7.5554 2.00000 104 -7.5293 2.00000 105 -7.5125 2.00000 106 -7.4597 2.00000 107 -7.3536 2.00000 108 -7.3059 2.00000 109 -7.2412 2.00000 110 -7.1825 2.00000 111 -7.1272 2.00000 112 -7.1191 2.00000 113 -7.0650 2.00000 114 -7.0615 2.00000 115 -6.9489 2.00000 116 -6.9129 2.00000 117 -6.7274 2.00000 118 -6.6992 2.00000 119 -6.5954 2.00000 120 -6.5756 2.00000 121 -6.5663 2.00000 122 -6.5400 2.00000 123 -6.4624 2.00000 124 -6.4302 2.00000 125 -6.1668 2.00000 126 -6.0442 2.00000 127 -5.7533 2.00000 128 -5.7395 2.00000 129 -5.5063 2.00000 130 -5.4800 2.00000 131 -5.3581 2.00000 132 -5.3289 2.00000 133 -5.2229 2.00000 134 -5.1583 2.00000 135 -5.0212 2.00000 136 -4.9992 2.00000 137 -4.8508 2.00000 138 -4.8380 2.00000 139 -4.7086 2.00000 140 -4.6487 2.00000 141 -4.4958 2.00000 142 -4.4331 2.00000 143 -4.3328 2.00000 144 -4.3150 2.00000 145 -4.1830 2.00000 146 -4.1208 2.00000 147 -4.0632 2.00000 148 -4.0337 2.00000 149 -3.9196 2.00000 150 -3.9159 2.00000 151 -3.8482 2.00000 152 -3.8458 2.00000 153 -3.4672 2.00000 154 -3.4271 2.00000 155 -2.5472 2.00000 156 -2.5061 2.00000 157 -2.3280 2.00000 158 -2.2958 2.00000 159 -2.1172 1.83658 160 -2.1034 1.68453 161 -2.0350 0.35199 162 -1.1518 0.00000 163 -0.7732 0.00000 164 -0.2743 0.00000 165 -0.1595 0.00000 166 0.4522 0.00000 167 0.5936 0.00000 168 1.1633 0.00000 169 1.4467 0.00000 170 1.7027 0.00000 171 1.9175 0.00000 172 1.9893 0.00000 173 2.3124 0.00000 174 2.4689 0.00000 175 2.5368 0.00000 176 2.7171 0.00000 177 2.8197 0.00000 178 2.8297 0.00000 179 2.9439 0.00000 180 3.0890 0.00000 181 3.1548 0.00000 182 3.1678 0.00000 183 3.4380 0.00000 184 3.4381 0.00000 185 3.5848 0.00000 186 3.6349 0.00000 187 3.7004 0.00000 188 3.7343 0.00000 189 3.8325 0.00000 190 3.8356 0.00000 191 3.9432 0.00000 192 3.9743 0.00000 193 4.0285 0.00000 194 4.0384 0.00000 195 4.1043 0.00000 196 4.2173 0.00000 197 4.3516 0.00000 198 4.4004 0.00000 199 4.4864 0.00000 200 4.5312 0.00000 201 4.5937 0.00000 202 4.6451 0.00000 203 4.6918 0.00000 204 4.7219 0.00000 205 4.8165 0.00000 206 4.8546 0.00000 207 4.9957 0.00000 208 5.0646 0.00000 209 5.1529 0.00000 210 5.1534 0.00000 211 5.2903 0.00000 212 5.3105 0.00000 213 5.3915 0.00000 214 5.4039 0.00000 215 5.4727 0.00000 216 5.5388 0.00000 217 5.5678 0.00000 218 5.5871 0.00000 219 5.7173 0.00000 220 5.7369 0.00000 221 5.8089 0.00000 222 5.8116 0.00000 223 5.9268 0.00000 224 6.0096 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8473 2.00000 2 -27.8473 2.00000 3 -26.2807 2.00000 4 -26.2807 2.00000 5 -26.1148 2.00000 6 -26.1148 2.00000 7 -25.6162 2.00000 8 -25.6162 2.00000 9 -24.8009 2.00000 10 -24.8009 2.00000 11 -24.6224 2.00000 12 -24.6224 2.00000 13 -24.5862 2.00000 14 -24.5861 2.00000 15 -24.2140 2.00000 16 -24.2140 2.00000 17 -23.7558 2.00000 18 -23.7558 2.00000 19 -23.6463 2.00000 20 -23.6463 2.00000 21 -23.4987 2.00000 22 -23.4987 2.00000 23 -22.9081 2.00000 24 -22.9081 2.00000 25 -22.8181 2.00000 26 -22.8180 2.00000 27 -22.0529 2.00000 28 -22.0528 2.00000 29 -21.8159 2.00000 30 -21.8158 2.00000 31 -21.4932 2.00000 32 -21.4931 2.00000 33 -21.2516 2.00000 34 -21.2516 2.00000 35 -20.4977 2.00000 36 -20.4975 2.00000 37 -20.4384 2.00000 38 -20.4383 2.00000 39 -20.2045 2.00000 40 -20.2045 2.00000 41 -14.2127 2.00000 42 -14.2127 2.00000 43 -14.0690 2.00000 44 -14.0690 2.00000 45 -14.0191 2.00000 46 -14.0191 2.00000 47 -13.3137 2.00000 48 -13.3137 2.00000 49 -12.8780 2.00000 50 -12.8780 2.00000 51 -12.5595 2.00000 52 -12.5595 2.00000 53 -12.3332 2.00000 54 -12.3332 2.00000 55 -11.5178 2.00000 56 -11.5178 2.00000 57 -11.2669 2.00000 58 -11.2669 2.00000 59 -11.1843 2.00000 60 -11.1843 2.00000 61 -10.9486 2.00000 62 -10.9485 2.00000 63 -10.7674 2.00000 64 -10.7674 2.00000 65 -10.6635 2.00000 66 -10.6635 2.00000 67 -10.5125 2.00000 68 -10.5125 2.00000 69 -10.3602 2.00000 70 -10.3602 2.00000 71 -10.2403 2.00000 72 -10.2403 2.00000 73 -9.9169 2.00000 74 -9.9168 2.00000 75 -9.6364 2.00000 76 -9.6364 2.00000 77 -9.5894 2.00000 78 -9.5894 2.00000 79 -9.4733 2.00000 80 -9.4733 2.00000 81 -9.3841 2.00000 82 -9.3841 2.00000 83 -9.1896 2.00000 84 -9.1896 2.00000 85 -8.9260 2.00000 86 -8.9260 2.00000 87 -8.6914 2.00000 88 -8.6914 2.00000 89 -8.2881 2.00000 90 -8.2881 2.00000 91 -8.1034 2.00000 92 -8.1034 2.00000 93 -8.0150 2.00000 94 -8.0150 2.00000 95 -7.9773 2.00000 96 -7.9773 2.00000 97 -7.8837 2.00000 98 -7.8837 2.00000 99 -7.8023 2.00000 100 -7.8023 2.00000 101 -7.6199 2.00000 102 -7.6199 2.00000 103 -7.5101 2.00000 104 -7.5101 2.00000 105 -7.4849 2.00000 106 -7.4849 2.00000 107 -7.3415 2.00000 108 -7.3415 2.00000 109 -7.2716 2.00000 110 -7.2716 2.00000 111 -7.1348 2.00000 112 -7.1348 2.00000 113 -7.0947 2.00000 114 -7.0947 2.00000 115 -6.9050 2.00000 116 -6.9050 2.00000 117 -6.6921 2.00000 118 -6.6920 2.00000 119 -6.6457 2.00000 120 -6.6456 2.00000 121 -6.5407 2.00000 122 -6.5407 2.00000 123 -6.4331 2.00000 124 -6.4331 2.00000 125 -6.1201 2.00000 126 -6.1200 2.00000 127 -5.6367 2.00000 128 -5.6367 2.00000 129 -5.4222 2.00000 130 -5.4222 2.00000 131 -5.3303 2.00000 132 -5.3303 2.00000 133 -5.1676 2.00000 134 -5.1676 2.00000 135 -5.0823 2.00000 136 -5.0823 2.00000 137 -4.7889 2.00000 138 -4.7889 2.00000 139 -4.6057 2.00000 140 -4.6057 2.00000 141 -4.4931 2.00000 142 -4.4931 2.00000 143 -4.3891 2.00000 144 -4.3890 2.00000 145 -4.1533 2.00000 146 -4.1532 2.00000 147 -4.0418 2.00000 148 -4.0417 2.00000 149 -3.9201 2.00000 150 -3.9200 2.00000 151 -3.8530 2.00000 152 -3.8530 2.00000 153 -3.4481 2.00000 154 -3.4480 2.00000 155 -2.5258 2.00000 156 -2.5257 2.00000 157 -2.3175 2.00000 158 -2.3175 2.00000 159 -2.1069 1.73008 160 -2.1069 1.72916 161 -2.0235 0.20912 162 -2.0235 0.20912 163 -0.1620 0.00000 164 -0.1620 0.00000 165 0.5785 0.00000 166 0.5785 0.00000 167 0.9179 0.00000 168 0.9179 0.00000 169 1.2247 0.00000 170 1.2247 0.00000 171 1.5279 0.00000 172 1.5279 0.00000 173 2.3806 0.00000 174 2.3806 0.00000 175 2.5271 0.00000 176 2.5271 0.00000 177 2.8973 0.00000 178 2.8973 0.00000 179 3.1098 0.00000 180 3.1098 0.00000 181 3.2126 0.00000 182 3.2127 0.00000 183 3.3021 0.00000 184 3.3021 0.00000 185 3.5668 0.00000 186 3.5668 0.00000 187 3.6869 0.00000 188 3.6870 0.00000 189 3.8308 0.00000 190 3.8308 0.00000 191 3.9508 0.00000 192 3.9508 0.00000 193 4.1072 0.00000 194 4.1072 0.00000 195 4.2169 0.00000 196 4.2169 0.00000 197 4.4269 0.00000 198 4.4271 0.00000 199 4.4602 0.00000 200 4.4603 0.00000 201 4.6041 0.00000 202 4.6043 0.00000 203 4.7480 0.00000 204 4.7480 0.00000 205 4.9295 0.00000 206 4.9295 0.00000 207 5.1157 0.00000 208 5.1157 0.00000 209 5.1725 0.00000 210 5.1726 0.00000 211 5.3377 0.00000 212 5.3378 0.00000 213 5.3815 0.00000 214 5.3815 0.00000 215 5.4235 0.00000 216 5.4236 0.00000 217 5.5365 0.00000 218 5.5365 0.00000 219 5.7481 0.00000 220 5.7481 0.00000 221 5.8129 0.00000 222 5.8130 0.00000 223 5.8900 0.00000 224 5.8900 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8473 2.00000 2 -27.8425 2.00000 3 -26.2877 2.00000 4 -26.2683 2.00000 5 -26.1301 2.00000 6 -26.1032 2.00000 7 -25.6193 2.00000 8 -25.6165 2.00000 9 -24.7975 2.00000 10 -24.7670 2.00000 11 -24.6743 2.00000 12 -24.6349 2.00000 13 -24.5860 2.00000 14 -24.5854 2.00000 15 -24.2862 2.00000 16 -24.2532 2.00000 17 -23.7156 2.00000 18 -23.6760 2.00000 19 -23.6512 2.00000 20 -23.6163 2.00000 21 -23.4993 2.00000 22 -23.4803 2.00000 23 -22.9403 2.00000 24 -22.9334 2.00000 25 -22.7925 2.00000 26 -22.7920 2.00000 27 -22.0519 2.00000 28 -22.0466 2.00000 29 -21.8400 2.00000 30 -21.8288 2.00000 31 -21.4893 2.00000 32 -21.4597 2.00000 33 -21.2803 2.00000 34 -21.2266 2.00000 35 -20.4936 2.00000 36 -20.4856 2.00000 37 -20.4628 2.00000 38 -20.4470 2.00000 39 -20.2220 2.00000 40 -20.1751 2.00000 41 -14.3448 2.00000 42 -14.1724 2.00000 43 -14.1133 2.00000 44 -14.1068 2.00000 45 -14.0252 2.00000 46 -14.0100 2.00000 47 -13.3404 2.00000 48 -13.3216 2.00000 49 -12.9644 2.00000 50 -12.9059 2.00000 51 -12.6440 2.00000 52 -12.6289 2.00000 53 -12.2858 2.00000 54 -11.9839 2.00000 55 -11.5095 2.00000 56 -11.4672 2.00000 57 -11.3812 2.00000 58 -11.3160 2.00000 59 -11.2124 2.00000 60 -11.1061 2.00000 61 -10.9190 2.00000 62 -10.8332 2.00000 63 -10.7974 2.00000 64 -10.7601 2.00000 65 -10.6783 2.00000 66 -10.5587 2.00000 67 -10.5248 2.00000 68 -10.4365 2.00000 69 -10.4156 2.00000 70 -10.2900 2.00000 71 -10.1880 2.00000 72 -10.1106 2.00000 73 -9.8608 2.00000 74 -9.8580 2.00000 75 -9.7663 2.00000 76 -9.6675 2.00000 77 -9.6542 2.00000 78 -9.5259 2.00000 79 -9.4347 2.00000 80 -9.4211 2.00000 81 -9.3765 2.00000 82 -9.3490 2.00000 83 -9.2288 2.00000 84 -9.1905 2.00000 85 -9.0480 2.00000 86 -8.9845 2.00000 87 -8.6962 2.00000 88 -8.6760 2.00000 89 -8.3336 2.00000 90 -8.3063 2.00000 91 -8.1727 2.00000 92 -8.1101 2.00000 93 -8.0437 2.00000 94 -7.9986 2.00000 95 -7.9853 2.00000 96 -7.9712 2.00000 97 -7.8935 2.00000 98 -7.8852 2.00000 99 -7.8214 2.00000 100 -7.8079 2.00000 101 -7.6430 2.00000 102 -7.6156 2.00000 103 -7.5968 2.00000 104 -7.5120 2.00000 105 -7.4444 2.00000 106 -7.4425 2.00000 107 -7.3405 2.00000 108 -7.2923 2.00000 109 -7.2317 2.00000 110 -7.2237 2.00000 111 -7.1699 2.00000 112 -7.1357 2.00000 113 -7.1203 2.00000 114 -7.0738 2.00000 115 -6.9695 2.00000 116 -6.9616 2.00000 117 -6.6970 2.00000 118 -6.6935 2.00000 119 -6.6379 2.00000 120 -6.6211 2.00000 121 -6.5617 2.00000 122 -6.5289 2.00000 123 -6.3923 2.00000 124 -6.3603 2.00000 125 -6.1295 2.00000 126 -6.1251 2.00000 127 -5.7513 2.00000 128 -5.7433 2.00000 129 -5.4933 2.00000 130 -5.4742 2.00000 131 -5.3666 2.00000 132 -5.3406 2.00000 133 -5.2305 2.00000 134 -5.1262 2.00000 135 -5.0205 2.00000 136 -4.9988 2.00000 137 -4.8688 2.00000 138 -4.8301 2.00000 139 -4.7140 2.00000 140 -4.6051 2.00000 141 -4.4698 2.00000 142 -4.4613 2.00000 143 -4.3499 2.00000 144 -4.3398 2.00000 145 -4.1662 2.00000 146 -4.1318 2.00000 147 -4.0628 2.00000 148 -4.0133 2.00000 149 -3.9435 2.00000 150 -3.9034 2.00000 151 -3.8541 2.00000 152 -3.8515 2.00000 153 -3.4707 2.00000 154 -3.4189 2.00000 155 -2.5570 2.00000 156 -2.5084 2.00000 157 -2.3183 2.00000 158 -2.2927 2.00000 159 -2.1157 1.82366 160 -2.1049 1.70494 161 -1.6954 0.00000 162 -1.6578 0.00000 163 -0.7274 0.00000 164 -0.6030 0.00000 165 0.3210 0.00000 166 0.4226 0.00000 167 1.1085 0.00000 168 1.1114 0.00000 169 1.6260 0.00000 170 1.6883 0.00000 171 1.7870 0.00000 172 1.8052 0.00000 173 2.1464 0.00000 174 2.2035 0.00000 175 2.4674 0.00000 176 2.6108 0.00000 177 2.6967 0.00000 178 2.7567 0.00000 179 2.9066 0.00000 180 2.9428 0.00000 181 3.2468 0.00000 182 3.2951 0.00000 183 3.4174 0.00000 184 3.4554 0.00000 185 3.5691 0.00000 186 3.6472 0.00000 187 3.7634 0.00000 188 3.7807 0.00000 189 3.7911 0.00000 190 3.8592 0.00000 191 3.9640 0.00000 192 4.0022 0.00000 193 4.0665 0.00000 194 4.0796 0.00000 195 4.2166 0.00000 196 4.3076 0.00000 197 4.3498 0.00000 198 4.4103 0.00000 199 4.5207 0.00000 200 4.5430 0.00000 201 4.5857 0.00000 202 4.6960 0.00000 203 4.7496 0.00000 204 4.7686 0.00000 205 4.8740 0.00000 206 4.9262 0.00000 207 4.9974 0.00000 208 5.0341 0.00000 209 5.1048 0.00000 210 5.2110 0.00000 211 5.2718 0.00000 212 5.3010 0.00000 213 5.3828 0.00000 214 5.3994 0.00000 215 5.4966 0.00000 216 5.5246 0.00000 217 5.5824 0.00000 218 5.6049 0.00000 219 5.6853 0.00000 220 5.7213 0.00000 221 5.7754 0.00000 222 5.8181 0.00000 223 5.8897 0.00000 224 5.9485 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.006 9.673 0.000 0.002 -0.001 0.000 0.004 -0.002 9.673 30.918 0.001 0.008 -0.004 0.002 0.017 -0.009 0.000 0.001 6.928 0.001 -0.000 10.356 0.002 -0.001 0.002 0.008 0.001 6.928 0.001 0.002 10.357 0.001 -0.001 -0.004 -0.000 0.001 6.927 -0.001 0.001 10.355 0.000 0.002 10.356 0.002 -0.001 14.565 0.002 -0.001 0.004 0.017 0.002 10.357 0.001 0.002 14.566 0.003 -0.002 -0.009 -0.001 0.001 10.355 -0.001 0.003 14.562 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.005 0.001 0.000 0.006 0.001 0.000 0.000 0.001 -0.001 0.006 0.001 -0.001 0.007 0.001 0.001 0.002 0.000 -0.003 0.007 0.000 -0.004 0.008 -0.001 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.005 -0.031 0.020 0.000 0.004 -0.003 0.004 0.002 -0.007 -0.016 0.012 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.005 -0.000 0.098 -0.000 0.002 -0.010 -0.000 -0.000 0.000 0.002 0.001 -0.001 -0.004 -0.031 0.001 -0.000 0.099 -0.009 -0.000 -0.011 0.001 -0.001 0.001 0.003 0.011 -0.011 0.020 -0.001 0.002 -0.009 0.112 -0.000 0.001 -0.012 -0.005 -0.001 0.004 -0.018 0.004 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.004 -0.000 0.000 -0.001 -0.005 0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.012 0.002 -0.000 0.002 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.013 0.002 0.004 0.012 -0.007 0.000 0.001 0.003 0.004 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.016 0.001 -0.001 0.011 -0.018 0.000 -0.001 0.002 0.009 0.004 -0.012 0.042 -0.005 0.012 -0.001 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.012 0.012 0.010 -0.005 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289522 Edisp (eV): -5.05045 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78566.33300 78136.63949-84851.20686 -96.31170 736.79304 220.97284 Hartree 83219.69584 83328.20433-77384.98353 -86.51171 415.18088 167.67883 E(xc) -1467.36662 -1470.89886 -1471.88822 -0.19329 1.81336 0.36347 Local ************************157899.78899 188.51163 -1087.25924 -384.04104 n-local -842.62398 -842.00395 -850.05822 1.03269 3.86965 -0.13210 augment 201.98382 215.23017 218.03473 -0.42056 -4.25156 -0.17701 Kinetic 5990.96696 6179.61038 6228.58424 -6.13735 -64.98473 -1.61092 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.41970 -6.91263 -6.01716 -0.00794 0.20354 0.03541 ------------------------------------------------------------------------------------- Total 0.99664 -1.96917 -5.00737 -0.03823 1.36494 3.08947 in kB 0.86030 -1.69979 -4.32237 -0.03300 1.17822 2.66684 external pressure = -1.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.653E+01 -.271E+01 0.144E+03 -.598E+01 0.258E+01 -.145E+03 -.733E+00 0.150E+00 0.103E+01 -.128E-03 -.364E-04 -.129E-01 0.653E+01 -.271E+01 0.144E+03 -.598E+01 0.258E+01 -.145E+03 -.733E+00 0.150E+00 0.103E+01 0.987E-05 -.595E-03 -.130E-01 0.246E+01 -.554E+01 -.272E+03 -.257E+01 0.555E+01 0.270E+03 0.101E+00 0.131E+00 0.174E+01 -.116E-03 0.156E-03 -.159E-01 0.246E+01 -.554E+01 -.272E+03 -.257E+01 0.555E+01 0.270E+03 0.101E+00 0.131E+00 0.174E+01 -.115E-03 0.145E-03 -.159E-01 0.873E+01 -.232E+02 -.275E+03 -.100E+02 0.238E+02 0.270E+03 0.139E+01 -.271E+00 0.485E+01 0.713E-04 -.348E-03 -.398E-01 0.101E+02 0.120E+02 0.100E+04 -.109E+02 -.130E+02 -.101E+04 0.725E+00 0.102E+01 0.579E+01 0.328E-02 0.257E-02 -.330E-01 0.873E+01 -.232E+02 -.275E+03 -.100E+02 0.238E+02 0.270E+03 0.139E+01 -.271E+00 0.485E+01 0.434E-04 -.445E-03 -.399E-01 0.101E+02 0.120E+02 0.100E+04 -.109E+02 -.130E+02 -.101E+04 0.725E+00 0.102E+01 0.579E+01 0.288E-02 0.211E-02 -.282E-01 -.162E+03 0.114E+03 -.319E+03 0.194E+03 -.136E+03 0.320E+03 -.313E+02 0.221E+02 -.124E+01 0.535E-03 -.454E-04 -.407E-01 0.198E+03 -.180E+03 0.111E+04 -.227E+03 0.213E+03 -.112E+04 0.294E+02 -.331E+02 0.135E+02 0.581E-02 -.661E-02 -.114E-01 -.162E+03 0.114E+03 -.319E+03 0.194E+03 -.136E+03 0.320E+03 -.313E+02 0.221E+02 -.124E+01 0.507E-03 -.373E-04 -.406E-01 0.198E+03 -.180E+03 0.111E+04 -.227E+03 0.213E+03 -.112E+04 0.294E+02 -.331E+02 0.135E+02 0.872E-02 -.118E-01 -.102E-01 0.160E+02 -.115E+03 -.719E+03 -.195E+02 0.134E+03 0.749E+03 0.344E+01 -.190E+02 -.300E+02 -.767E-04 0.861E-03 -.474E-01 -.213E+01 0.208E+03 0.128E+04 0.330E+01 -.244E+03 -.132E+04 -.125E+01 0.358E+02 0.391E+02 0.169E-03 0.125E-01 0.147E-01 0.160E+02 -.115E+03 -.719E+03 -.195E+02 0.134E+03 0.749E+03 0.344E+01 -.190E+02 -.300E+02 -.890E-04 0.795E-03 -.474E-01 -.213E+01 0.208E+03 0.128E+04 0.330E+01 -.244E+03 -.132E+04 -.125E+01 0.358E+02 0.391E+02 0.280E-03 0.880E-02 0.116E-01 -.310E+02 -.139E+03 0.196E+03 0.375E+02 0.163E+03 -.237E+03 -.662E+01 -.242E+02 0.422E+02 -.168E-03 0.181E-03 -.364E-01 0.649E+02 0.116E+03 0.556E+03 -.720E+02 -.130E+03 -.527E+03 0.718E+01 0.149E+02 -.295E+02 0.391E-02 0.789E-02 -.498E-01 -.310E+02 -.139E+03 0.196E+03 0.375E+02 0.163E+03 -.237E+03 -.662E+01 -.242E+02 0.422E+02 -.240E-03 -.108E-03 -.365E-01 0.649E+02 0.116E+03 0.556E+03 -.720E+02 -.130E+03 -.527E+03 0.718E+01 0.149E+02 -.295E+02 0.225E-02 0.442E-02 -.440E-01 0.195E+03 0.128E+03 -.249E+03 -.231E+03 -.155E+03 0.246E+03 0.359E+02 0.267E+02 0.358E+01 0.177E-03 -.438E-03 -.385E-01 -.263E+03 -.870E+02 0.100E+04 0.301E+03 0.104E+03 -.100E+04 -.382E+02 -.166E+02 0.206E+01 -.118E-01 -.602E-02 -.217E-01 0.195E+03 0.128E+03 -.249E+03 -.231E+03 -.155E+03 0.246E+03 0.359E+02 0.267E+02 0.358E+01 0.109E-03 -.466E-03 -.387E-01 -.263E+03 -.870E+02 0.100E+04 0.301E+03 0.104E+03 -.100E+04 -.382E+02 -.166E+02 0.206E+01 -.862E-02 -.367E-02 -.211E-01 -.129E+02 -.238E+02 0.216E+03 -.497E+01 0.285E+02 -.251E+03 0.178E+02 -.465E+01 0.345E+02 0.206E-03 0.400E-03 -.365E-01 0.274E+02 0.370E+02 0.595E+03 -.197E+02 -.475E+02 -.566E+03 -.773E+01 0.104E+02 -.291E+02 0.975E-03 0.163E-02 -.420E-01 -.129E+02 -.238E+02 0.216E+03 -.497E+01 0.285E+02 -.251E+03 0.178E+02 -.465E+01 0.345E+02 -.740E-04 -.148E-03 -.362E-01 0.274E+02 0.370E+02 0.595E+03 -.197E+02 -.475E+02 -.566E+03 -.773E+01 0.104E+02 -.291E+02 0.314E-02 -.198E-02 -.426E-01 -.374E+02 0.383E+02 0.377E+02 0.746E+02 -.532E+02 -.393E+02 -.372E+02 0.152E+02 0.162E+01 -.112E-02 0.298E-03 -.353E-01 0.459E+02 -.509E+02 0.755E+03 -.700E+02 0.585E+02 -.740E+03 0.242E+02 -.748E+01 -.151E+02 0.159E-03 -.924E-02 -.361E-01 -.374E+02 0.383E+02 0.377E+02 0.746E+02 -.532E+02 -.393E+02 -.372E+02 0.152E+02 0.162E+01 -.130E-02 0.735E-03 -.353E-01 0.459E+02 -.509E+02 0.755E+03 -.700E+02 0.585E+02 -.740E+03 0.242E+02 -.748E+01 -.151E+02 0.157E-02 -.459E-02 -.359E-01 0.491E+02 -.104E+02 0.204E+03 -.717E+02 0.265E+02 -.177E+03 0.231E+02 -.160E+02 -.273E+02 0.278E-02 -.184E-03 -.413E-01 -.409E+02 -.103E+01 0.488E+03 0.262E+02 -.142E+02 -.461E+03 0.150E+02 0.152E+02 -.274E+02 -.491E-02 0.182E-02 -.444E-01 0.491E+02 -.104E+02 0.204E+03 -.717E+02 0.265E+02 -.177E+03 0.231E+02 -.160E+02 -.273E+02 0.283E-02 -.582E-03 -.430E-01 -.409E+02 -.103E+01 0.488E+03 0.262E+02 -.142E+02 -.461E+03 0.150E+02 0.152E+02 -.274E+02 -.324E-02 0.141E-02 -.421E-01 0.205E+02 0.163E+02 -.759E+03 -.321E+02 -.172E+02 0.786E+03 0.117E+02 0.871E+00 -.265E+02 -.575E-03 -.122E-03 -.502E-01 -.407E+02 -.900E+00 -.998E+03 0.235E+02 0.236E+02 0.973E+03 0.173E+02 -.228E+02 0.255E+02 -.669E-02 0.232E-02 -.462E-01 0.205E+02 0.163E+02 -.759E+03 -.321E+02 -.172E+02 0.786E+03 0.117E+02 0.871E+00 -.265E+02 -.575E-03 -.172E-03 -.502E-01 -.407E+02 -.900E+00 -.998E+03 0.235E+02 0.236E+02 0.973E+03 0.173E+02 -.228E+02 0.255E+02 -.668E-02 0.230E-02 -.462E-01 0.456E+00 -.144E+02 -.825E+03 0.961E+01 0.270E+01 0.855E+03 -.100E+02 0.118E+02 -.297E+02 0.858E-03 0.738E-03 -.523E-01 -.122E+02 0.766E+01 -.104E+04 0.481E+02 0.139E+01 0.105E+04 -.359E+02 -.906E+01 -.720E+01 0.480E-02 -.120E-02 -.456E-01 0.456E+00 -.144E+02 -.825E+03 0.961E+01 0.270E+01 0.855E+03 -.100E+02 0.118E+02 -.297E+02 0.860E-03 0.775E-03 -.523E-01 -.122E+02 0.766E+01 -.104E+04 0.481E+02 0.139E+01 0.105E+04 -.359E+02 -.906E+01 -.720E+01 0.480E-02 -.119E-02 -.456E-01 0.117E+02 -.585E+02 -.106E+04 -.143E+02 0.780E+02 0.103E+04 0.258E+01 -.195E+02 0.384E+02 0.145E-02 -.150E-03 -.332E-01 -.131E+02 0.383E+01 -.498E+03 0.164E+02 -.305E+01 0.527E+03 -.329E+01 -.733E+00 -.291E+02 0.857E-04 0.888E-03 -.449E-01 0.117E+02 -.585E+02 -.106E+04 -.143E+02 0.780E+02 0.103E+04 0.258E+01 -.195E+02 0.384E+02 0.145E-02 -.158E-03 -.332E-01 -.131E+02 0.383E+01 -.498E+03 0.164E+02 -.305E+01 0.527E+03 -.329E+01 -.733E+00 -.291E+02 0.715E-04 0.922E-03 -.448E-01 0.222E+01 -.305E+02 -.480E+02 -.382E+01 0.348E+02 0.548E+02 0.162E+01 -.426E+01 -.682E+01 -.187E-03 0.251E-03 -.551E-02 0.198E+01 0.204E+02 0.184E+03 0.835E-01 -.236E+02 -.190E+03 -.206E+01 0.318E+01 0.582E+01 0.142E-02 -.599E-03 -.668E-02 0.222E+01 -.305E+02 -.480E+02 -.382E+01 0.348E+02 0.548E+02 0.162E+01 -.426E+01 -.682E+01 -.212E-03 0.214E-03 -.547E-02 0.198E+01 0.205E+02 0.184E+03 0.835E-01 -.236E+02 -.190E+03 -.206E+01 0.318E+01 0.582E+01 0.217E-02 -.145E-02 -.709E-02 -.581E+02 0.278E+02 0.217E+02 0.649E+02 -.323E+02 -.207E+02 -.677E+01 0.454E+01 -.101E+01 0.313E-03 -.342E-03 -.590E-02 0.405E+02 -.210E+02 0.123E+03 -.457E+02 0.260E+02 -.125E+03 0.520E+01 -.489E+01 0.154E+01 -.206E-04 0.930E-03 -.700E-02 -.581E+02 0.278E+02 0.217E+02 0.649E+02 -.323E+02 -.207E+02 -.677E+01 0.454E+01 -.101E+01 0.274E-03 -.439E-03 -.588E-02 0.405E+02 -.210E+02 0.123E+03 -.457E+02 0.260E+02 -.125E+03 0.520E+01 -.489E+01 0.154E+01 0.762E-04 0.361E-03 -.670E-02 0.492E+02 0.328E+02 0.253E+02 -.561E+02 -.369E+02 -.262E+02 0.688E+01 0.420E+01 0.923E+00 -.290E-03 -.104E-03 -.577E-02 -.312E+02 -.273E+02 0.125E+03 0.370E+02 0.313E+02 -.125E+03 -.578E+01 -.394E+01 0.664E-01 0.378E-03 -.261E-03 -.606E-02 0.492E+02 0.328E+02 0.253E+02 -.561E+02 -.369E+02 -.262E+02 0.688E+01 0.420E+01 0.923E+00 -.317E-03 -.271E-04 -.578E-02 -.312E+02 -.273E+02 0.125E+03 0.370E+02 0.313E+02 -.125E+03 -.578E+01 -.394E+01 0.664E-01 0.696E-03 0.332E-03 -.636E-02 0.237E+02 -.513E+02 -.163E+02 -.256E+02 0.584E+02 0.187E+02 0.195E+01 -.733E+01 -.237E+01 0.618E-04 0.901E-04 -.569E-02 -.149E+02 0.269E+02 0.197E+03 0.159E+02 -.329E+02 -.202E+03 -.114E+01 0.580E+01 0.532E+01 -.521E-03 -.355E-02 -.484E-02 0.237E+02 -.513E+02 -.163E+02 -.256E+02 0.584E+02 0.187E+02 0.195E+01 -.733E+01 -.237E+01 0.358E-04 0.129E-03 -.574E-02 -.149E+02 0.269E+02 0.197E+03 0.159E+02 -.329E+02 -.202E+03 -.114E+01 0.580E+01 0.532E+01 -.152E-03 -.235E-02 -.476E-02 -.646E+02 0.490E+01 0.503E+02 0.721E+02 -.573E+01 -.509E+02 -.774E+01 0.890E+00 0.731E+00 0.121E-03 0.334E-04 -.678E-02 0.354E+01 -.506E+01 0.155E+03 -.685E+01 0.579E+01 -.161E+03 0.330E+01 -.771E+00 0.527E+01 -.229E-02 0.723E-03 -.865E-02 -.646E+02 0.490E+01 0.503E+02 0.721E+02 -.573E+01 -.509E+02 -.774E+01 0.890E+00 0.731E+00 0.665E-04 -.258E-04 -.709E-02 0.354E+01 -.506E+01 0.155E+03 -.685E+01 0.579E+01 -.161E+03 0.330E+01 -.771E+00 0.527E+01 -.163E-02 0.594E-03 -.774E-02 0.288E+02 0.330E+02 0.962E+02 -.312E+02 -.374E+02 -.101E+03 0.234E+01 0.430E+01 0.492E+01 0.489E-03 0.159E-03 -.744E-02 -.640E+02 -.390E+02 0.108E+03 0.706E+02 0.431E+02 -.109E+03 -.678E+01 -.407E+01 0.126E+01 -.571E-03 0.521E-05 -.666E-02 0.288E+02 0.330E+02 0.962E+02 -.312E+02 -.374E+02 -.101E+03 0.234E+01 0.430E+01 0.492E+01 0.573E-03 0.229E-03 -.792E-02 -.640E+02 -.390E+02 0.108E+03 0.706E+02 0.431E+02 -.109E+03 -.678E+01 -.407E+01 0.126E+01 -.532E-03 0.332E-04 -.640E-02 0.145E+02 -.183E+02 -.622E+02 -.160E+02 0.224E+02 0.578E+02 0.142E+01 -.406E+01 0.443E+01 0.296E-04 -.276E-03 -.760E-02 0.271E+02 0.656E+02 -.219E+03 -.307E+02 -.720E+02 0.223E+03 0.357E+01 0.634E+01 -.404E+01 -.937E-03 -.869E-03 -.506E-02 0.145E+02 -.183E+02 -.622E+02 -.160E+02 0.224E+02 0.578E+02 0.142E+01 -.406E+01 0.443E+01 0.289E-04 -.284E-03 -.759E-02 0.271E+02 0.656E+02 -.219E+03 -.307E+02 -.720E+02 0.223E+03 0.357E+01 0.634E+01 -.404E+01 -.936E-03 -.870E-03 -.506E-02 -.361E+02 0.201E+02 -.888E+02 0.410E+02 -.235E+02 0.865E+02 -.501E+01 0.335E+01 0.240E+01 -.233E-03 0.299E-03 -.804E-02 -.830E+02 -.535E+01 -.194E+03 0.911E+02 0.567E+01 0.196E+03 -.808E+01 -.295E+00 -.191E+01 0.629E-03 0.235E-03 -.612E-02 -.361E+02 0.201E+02 -.888E+02 0.410E+02 -.235E+02 0.865E+02 -.501E+01 0.335E+01 0.240E+01 -.234E-03 0.289E-03 -.804E-02 -.830E+02 -.535E+01 -.194E+03 0.911E+02 0.567E+01 0.196E+03 -.808E+01 -.295E+00 -.191E+01 0.629E-03 0.233E-03 -.612E-02 0.323E+02 0.124E+02 -.100E+03 -.370E+02 -.152E+02 0.974E+02 0.478E+01 0.288E+01 0.279E+01 0.319E-03 0.403E-03 -.821E-02 0.748E+02 -.257E+02 -.206E+03 -.822E+02 0.282E+02 0.210E+03 0.728E+01 -.248E+01 -.303E+01 -.418E-04 0.103E-03 -.608E-02 0.323E+02 0.124E+02 -.100E+03 -.370E+02 -.152E+02 0.974E+02 0.478E+01 0.288E+01 0.279E+01 0.319E-03 0.412E-03 -.821E-02 0.748E+02 -.257E+02 -.206E+03 -.822E+02 0.282E+02 0.210E+03 0.728E+01 -.248E+01 -.303E+01 -.418E-04 0.106E-03 -.607E-02 -.708E+01 -.586E+02 -.820E+02 0.800E+01 0.655E+02 0.779E+02 -.969E+00 -.696E+01 0.401E+01 -.682E-04 -.315E-03 -.813E-02 0.533E+01 0.470E+02 -.126E+03 -.681E+01 -.526E+02 0.122E+03 0.142E+01 0.562E+01 0.405E+01 0.209E-03 -.568E-03 -.829E-02 -.708E+01 -.586E+02 -.820E+02 0.800E+01 0.655E+02 0.779E+02 -.969E+00 -.696E+01 0.401E+01 -.689E-04 -.309E-03 -.813E-02 0.533E+01 0.470E+02 -.126E+03 -.681E+01 -.526E+02 0.122E+03 0.142E+01 0.562E+01 0.405E+01 0.209E-03 -.568E-03 -.829E-02 0.670E+02 0.175E+02 -.229E+03 -.732E+02 -.196E+02 0.234E+03 0.633E+01 0.209E+01 -.463E+01 -.970E-03 -.407E-03 -.156E-02 0.366E+02 0.585E+01 -.240E+02 -.432E+02 -.678E+01 0.200E+02 0.661E+01 0.959E+00 0.389E+01 0.175E-03 0.558E-04 -.670E-02 0.670E+02 0.175E+02 -.229E+03 -.732E+02 -.196E+02 0.234E+03 0.633E+01 0.209E+01 -.463E+01 -.971E-03 -.407E-03 -.156E-02 0.366E+02 0.585E+01 -.240E+02 -.432E+02 -.678E+01 0.200E+02 0.661E+01 0.959E+00 0.389E+01 0.169E-03 0.617E-04 -.668E-02 -.700E+02 0.776E+01 -.225E+03 0.768E+02 -.912E+01 0.229E+03 -.692E+01 0.134E+01 -.407E+01 0.117E-02 -.105E-03 -.189E-02 -.326E+02 0.480E+01 -.145E+02 0.385E+02 -.552E+01 0.984E+01 -.590E+01 0.734E+00 0.467E+01 -.178E-03 0.699E-04 -.645E-02 -.700E+02 0.776E+01 -.225E+03 0.768E+02 -.912E+01 0.229E+03 -.692E+01 0.134E+01 -.407E+01 0.117E-02 -.105E-03 -.188E-02 -.326E+02 0.480E+01 -.145E+02 0.385E+02 -.552E+01 0.984E+01 -.590E+01 0.734E+00 0.467E+01 -.180E-03 0.624E-04 -.648E-02 ----------------------------------------------------------------------------------------------- -.265E+02 0.240E+02 0.301E+02 0.334E-12 0.365E-12 0.116E-11 0.265E+02 -.240E+02 -.281E+02 0.847E-02 -.352E-02 -.197E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08699 -0.08299 15.19810 -0.176552 0.020099 0.024849 3.51825 4.86730 15.19810 -0.176552 0.020099 0.024849 6.78575 9.04787 21.07747 -0.021830 0.126759 -0.041644 3.18051 4.09757 21.07747 -0.021830 0.126759 -0.041644 3.20239 8.11494 18.50838 0.098622 0.317567 -0.291600 3.96155 1.80781 12.47011 -0.132424 0.033409 0.157253 6.80762 3.16465 18.50838 0.098622 0.317567 -0.291600 0.35632 6.75810 12.47011 -0.132424 0.033409 0.157253 0.78804 2.26361 18.72067 0.158871 -0.019346 0.097207 6.58189 7.84191 12.24744 0.095632 -0.168713 -0.021819 4.39327 7.21391 18.72067 0.158871 -0.019346 0.097207 2.97666 2.89162 12.24744 0.095632 -0.168713 -0.021819 3.09764 9.01148 19.74717 -0.020011 -0.217308 -0.069699 3.98843 0.80839 11.41889 -0.083436 0.049234 0.126836 6.70287 4.06118 19.74717 -0.020011 -0.217308 -0.069699 0.38320 5.75868 11.41889 -0.083436 0.049234 0.126836 3.41676 8.89431 17.29411 -0.114977 0.002978 0.297909 3.60616 1.13440 13.84018 0.098218 0.064318 -0.208292 7.02200 3.94402 17.29411 -0.114977 0.002978 0.297909 0.00093 6.08469 13.84018 0.098218 0.064318 -0.208292 1.99158 7.27332 18.46490 -0.224232 -0.072339 0.231835 5.32493 2.41332 12.68975 -0.085786 0.050424 -0.130133 5.59681 2.32302 18.46490 -0.224232 -0.072339 0.231835 1.71970 7.36362 12.68975 -0.085786 0.050424 -0.130133 1.47402 0.77523 16.35445 -0.021771 0.031350 0.097412 5.41771 9.06015 14.25834 0.050029 -0.115362 0.010471 5.07926 5.72553 16.35445 -0.021771 0.031350 0.097412 1.81248 4.10985 14.25834 0.050029 -0.115362 0.010471 2.38698 4.93188 17.03476 0.034593 0.191988 -0.032634 4.92902 4.83767 13.80510 0.056187 0.109586 -0.143153 5.99222 -0.01841 17.03476 0.034593 0.191988 -0.032634 1.32378 9.78796 13.80510 0.056187 0.109586 -0.143153 0.37520 7.82294 15.80626 0.440926 0.006873 -0.153764 6.62432 1.95731 14.83376 0.295380 -0.005697 0.060487 3.98044 2.87265 15.80626 0.440926 0.006873 -0.153764 3.01909 6.90760 14.83376 0.295380 -0.005697 0.060487 1.03481 0.48332 20.49426 0.141096 -0.084203 0.001466 1.04701 7.98100 22.13788 0.116810 -0.089335 0.329543 4.64005 5.43361 20.49426 0.141096 -0.084203 0.001466 4.65224 3.03071 22.13788 0.116810 -0.089335 0.329543 1.49936 5.22306 20.80063 0.073908 0.109356 -0.185790 1.98217 2.54226 21.99761 0.015717 -0.010235 -0.033927 5.10460 0.27276 20.80063 0.073908 0.109356 -0.185790 5.58740 7.49255 21.99761 0.015717 -0.010235 -0.033927 3.14525 5.27600 23.04483 0.017227 0.020961 0.013856 3.25180 2.88361 19.49263 0.022761 0.047561 0.020505 6.75048 0.32570 23.04483 0.017227 0.020961 0.013856 6.85704 7.83390 19.49263 0.022761 0.047561 0.020505 1.29878 1.26594 17.18056 -0.001547 0.001747 -0.061321 5.71694 8.60524 13.40249 0.023399 0.075723 0.109183 4.90402 6.21623 17.18056 -0.001547 0.001747 -0.061321 2.11171 3.65495 13.40249 0.023399 0.075723 0.109183 2.28088 0.23993 16.50199 -0.053681 -0.011741 0.029499 4.71102 9.73367 14.03071 0.040028 0.048652 -0.044755 5.88611 5.19023 16.50199 -0.053681 -0.011741 0.029499 1.10578 4.78338 14.03071 0.040028 0.048652 -0.044755 1.54265 4.44186 16.93066 -0.063914 0.059175 -0.056466 5.76798 5.39380 13.79154 -0.020615 -0.007146 0.064014 5.14788 9.39215 16.93066 -0.063914 0.059175 -0.056466 2.16275 0.44350 13.79154 -0.020615 -0.007146 0.064014 2.12411 5.83653 17.32655 0.031209 -0.238977 -0.054026 5.08048 4.11737 13.15065 -0.122236 -0.218108 -0.049106 5.72935 0.88624 17.32655 0.031209 -0.238977 -0.054026 1.47524 9.06767 13.15065 -0.122236 -0.218108 -0.049106 1.35485 7.70657 15.70462 -0.239578 0.078358 0.062917 6.09200 2.09259 13.96591 -0.031951 -0.057745 -0.139114 4.96009 2.75628 15.70462 -0.239578 0.078358 0.062917 2.48677 7.04289 13.96591 -0.031951 -0.057745 -0.139114 0.05513 7.19710 15.07577 0.000744 -0.111452 0.054548 0.24657 2.45909 14.66723 -0.201303 -0.021833 0.181751 3.66037 2.24681 15.07577 0.000744 -0.111452 0.054548 3.85181 7.40938 14.66723 -0.201303 -0.021833 0.181751 0.81066 1.16061 19.75307 -0.055169 -0.033847 -0.017815 0.65274 7.23427 22.62752 0.006351 -0.087343 -0.116006 4.41590 6.11090 19.75307 -0.055169 -0.033847 -0.017815 4.25798 2.28397 22.62752 0.006351 -0.087343 -0.116006 1.82324 9.85698 20.10782 -0.067914 0.016230 0.134398 1.99129 8.00341 22.37679 0.032946 0.032474 -0.232777 5.42848 4.90669 20.10782 -0.067914 0.016230 0.134398 5.59652 3.05312 22.37679 0.032946 0.032474 -0.232777 0.71563 4.75554 20.32784 0.095734 0.064390 -0.007981 1.11831 2.82551 22.34525 -0.063521 0.041338 0.084276 4.32087 -0.19475 20.32784 0.095734 0.064390 -0.007981 4.72355 7.77580 22.34525 -0.063521 0.041338 0.084276 1.61575 6.06558 20.30626 -0.030826 -0.123780 -0.059298 1.75452 1.74460 21.42004 -0.030219 0.020940 0.014368 5.22098 1.11528 20.30626 -0.030826 -0.123780 -0.059298 5.35976 6.69490 21.42004 -0.030219 0.020940 0.014368 2.39885 5.01273 23.62228 0.127763 0.044742 -0.004010 2.40861 2.76015 18.98700 -0.014516 0.035921 -0.080305 6.00408 0.06243 23.62228 0.127763 0.044742 -0.004010 6.01384 7.71045 18.98700 -0.014516 0.035921 -0.080305 0.35753 0.15217 23.55767 -0.171534 -0.032665 -0.029041 0.42120 7.73960 18.87262 -0.024608 0.025024 0.059896 3.96277 5.10247 23.55767 -0.171534 -0.032665 -0.029041 4.02644 2.78930 18.87262 -0.024608 0.025024 0.059896 ----------------------------------------------------------------------------------- total drift: -0.000578 -0.000272 0.006226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6849027234 eV energy without entropy= -502.6453806500 energy(sigma->0) = -502.66514169 d Force = 0.4532545E-01[ 0.953E-02, 0.811E-01] d Energy = 0.4574345E-01-0.418E-03 d Force = 0.9664266E+01[ 0.109E+02, 0.843E+01] d Ewald = 0.9665780E+01-0.151E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2205199E-01 (-0.1051644E+01) number of electron 320.0000005 magnetization augmentation part 24.2791262 magnetization free energy = -0.497656501170E+03 energy without entropy= -0.497621876793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6633639E-01 (-0.2227535E-01) number of electron 320.0000005 magnetization augmentation part 24.0670215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1448 0.1448 free energy = -0.497722837556E+03 energy without entropy= -0.497659652795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3775833E-01 (-0.1882533E-01) number of electron 320.0000005 magnetization augmentation part 24.3029540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5616 1.0380 0.0852 free energy = -0.497685079229E+03 energy without entropy= -0.497663769562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6095711E-02 (-0.5399995E-03) number of electron 320.0000005 magnetization augmentation part 24.3002351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 0.0866 0.9917 1.9940 free energy = -0.497678983517E+03 energy without entropy= -0.497656072517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5414650E-02 (-0.7498765E-03) number of electron 320.0000005 magnetization augmentation part 24.2649675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 2.0630 0.9897 0.0867 0.2446 free energy = -0.497673568867E+03 energy without entropy= -0.497634732397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1188659E-02 (-0.3260562E-02) number of electron 320.0000005 magnetization augmentation part 24.2620570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 2.2010 0.9397 0.9397 0.0867 0.0818 free energy = -0.497674757526E+03 energy without entropy= -0.497635221115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1663539E-02 (-0.6590816E-03) number of electron 320.0000005 magnetization augmentation part 24.2625256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8684 2.1566 0.8974 0.9938 0.9938 0.0867 0.0820 free energy = -0.497673093987E+03 energy without entropy= -0.497632482927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6222002E-04 (-0.1568265E-04) number of electron 320.0000005 magnetization augmentation part 24.2670549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 2.2443 1.3446 1.3446 0.9726 0.9726 0.0867 0.0820 free energy = -0.497673031767E+03 energy without entropy= -0.497634190252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4527610E-06 (-0.2617533E-05) number of electron 320.0000005 magnetization augmentation part 24.2670549 magnetization free energy = -0.497673031314E+03 energy without entropy= -0.497633852344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3451 2 -41.3451 3 -44.5325 4 -44.5325 5 -99.4536 6 -96.1922 7 -99.4536 8 -96.1918 9 -79.3292 10 -75.9251 11 -79.3292 12 -75.9254 13 -79.4032 14 -75.6702 15 -79.4032 16 -75.6694 17 -78.7633 18 -76.2788 19 -78.7633 20 -76.2788 21 -79.0456 22 -76.1671 23 -79.0456 24 -76.1665 25 -78.1552 26 -76.9731 27 -78.1552 28 -76.9732 29 -78.2251 30 -76.5717 31 -78.2251 32 -76.5716 33 -77.3343 34 -77.3134 35 -77.3344 36 -77.3135 37 -80.1346 38 -81.5521 39 -80.1346 40 -81.5521 41 -80.1640 42 -80.9724 43 -80.1640 44 -80.9724 45 -81.5543 46 -79.6098 47 -81.5543 48 -79.6098 49 -42.0820 50 -39.8428 51 -42.0820 52 -39.8429 53 -41.8482 54 -40.1430 55 -41.8482 56 -40.1430 57 -41.8707 58 -39.6630 59 -41.8707 60 -39.6630 61 -41.9336 62 -40.0087 63 -41.9336 64 -40.0087 65 -41.0637 66 -39.8498 67 -41.0638 68 -39.8498 69 -40.2578 70 -41.0648 71 -40.2578 72 -41.0647 73 -42.8565 74 -45.2250 75 -42.8565 76 -45.2250 77 -43.0049 78 -45.3695 79 -43.0049 80 -45.3695 81 -42.8252 82 -45.0022 83 -42.8252 84 -45.0022 85 -43.8939 86 -43.8009 87 -43.8939 88 -43.8009 89 -45.3320 90 -42.9275 91 -45.3320 92 -42.9275 93 -45.2569 94 -42.7379 95 -45.2569 96 -42.7379 E-fermi : -2.0576 XC(G=0): -4.4033 alpha+bet : -3.1374 Fermi energy: -2.0575510857 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8845 2.00000 2 -27.8697 2.00000 3 -26.3063 2.00000 4 -26.2640 2.00000 5 -26.1368 2.00000 6 -26.1009 2.00000 7 -25.6085 2.00000 8 -25.6024 2.00000 9 -24.8748 2.00000 10 -24.7890 2.00000 11 -24.6480 2.00000 12 -24.6396 2.00000 13 -24.6292 2.00000 14 -24.6143 2.00000 15 -24.2205 2.00000 16 -24.2128 2.00000 17 -23.7754 2.00000 18 -23.7670 2.00000 19 -23.6788 2.00000 20 -23.6289 2.00000 21 -23.6029 2.00000 22 -23.5148 2.00000 23 -22.9628 2.00000 24 -22.9057 2.00000 25 -22.8459 2.00000 26 -22.8376 2.00000 27 -22.0835 2.00000 28 -22.0659 2.00000 29 -21.8325 2.00000 30 -21.8262 2.00000 31 -21.5541 2.00000 32 -21.4697 2.00000 33 -21.2871 2.00000 34 -21.2058 2.00000 35 -20.4984 2.00000 36 -20.4906 2.00000 37 -20.4635 2.00000 38 -20.4342 2.00000 39 -20.3204 2.00000 40 -20.2005 2.00000 41 -14.3479 2.00000 42 -14.1669 2.00000 43 -14.1061 2.00000 44 -14.0354 2.00000 45 -14.0259 2.00000 46 -13.9037 2.00000 47 -13.3078 2.00000 48 -13.3054 2.00000 49 -13.0529 2.00000 50 -12.8299 2.00000 51 -12.7070 2.00000 52 -12.4967 2.00000 53 -12.3272 2.00000 54 -12.1709 2.00000 55 -11.6699 2.00000 56 -11.4719 2.00000 57 -11.3548 2.00000 58 -11.3282 2.00000 59 -11.1568 2.00000 60 -11.1129 2.00000 61 -10.9835 2.00000 62 -10.9508 2.00000 63 -10.8518 2.00000 64 -10.8070 2.00000 65 -10.7391 2.00000 66 -10.6054 2.00000 67 -10.5852 2.00000 68 -10.4925 2.00000 69 -10.4161 2.00000 70 -10.3460 2.00000 71 -10.0950 2.00000 72 -10.0802 2.00000 73 -9.9452 2.00000 74 -9.9096 2.00000 75 -9.8785 2.00000 76 -9.8056 2.00000 77 -9.5965 2.00000 78 -9.5373 2.00000 79 -9.5233 2.00000 80 -9.4065 2.00000 81 -9.3985 2.00000 82 -9.3585 2.00000 83 -9.2403 2.00000 84 -9.1791 2.00000 85 -9.0419 2.00000 86 -8.7158 2.00000 87 -8.6626 2.00000 88 -8.6454 2.00000 89 -8.3322 2.00000 90 -8.3320 2.00000 91 -8.1902 2.00000 92 -8.1569 2.00000 93 -8.1028 2.00000 94 -8.0871 2.00000 95 -8.0801 2.00000 96 -8.0187 2.00000 97 -7.9012 2.00000 98 -7.8010 2.00000 99 -7.7839 2.00000 100 -7.7673 2.00000 101 -7.6447 2.00000 102 -7.5820 2.00000 103 -7.5813 2.00000 104 -7.5383 2.00000 105 -7.5081 2.00000 106 -7.4593 2.00000 107 -7.4371 2.00000 108 -7.3155 2.00000 109 -7.2352 2.00000 110 -7.2166 2.00000 111 -7.1734 2.00000 112 -7.1263 2.00000 113 -7.0759 2.00000 114 -7.0618 2.00000 115 -6.9619 2.00000 116 -6.8953 2.00000 117 -6.7424 2.00000 118 -6.7067 2.00000 119 -6.6521 2.00000 120 -6.6273 2.00000 121 -6.5708 2.00000 122 -6.5484 2.00000 123 -6.5077 2.00000 124 -6.4455 2.00000 125 -6.2370 2.00000 126 -6.0285 2.00000 127 -5.6574 2.00000 128 -5.6193 2.00000 129 -5.4699 2.00000 130 -5.4302 2.00000 131 -5.3787 2.00000 132 -5.3552 2.00000 133 -5.2267 2.00000 134 -5.1503 2.00000 135 -5.1010 2.00000 136 -5.0596 2.00000 137 -4.8572 2.00000 138 -4.7855 2.00000 139 -4.7697 2.00000 140 -4.5720 2.00000 141 -4.5483 2.00000 142 -4.4520 2.00000 143 -4.4049 2.00000 144 -4.3322 2.00000 145 -4.2374 2.00000 146 -4.1166 2.00000 147 -4.0718 2.00000 148 -4.0089 2.00000 149 -3.9512 2.00000 150 -3.9309 2.00000 151 -3.8556 2.00000 152 -3.8527 2.00000 153 -3.4897 2.00000 154 -3.4163 2.00000 155 -2.5786 2.00000 156 -2.4957 2.00000 157 -2.4092 2.00000 158 -2.3445 2.00000 159 -2.2791 2.00000 160 -2.1076 1.84338 161 -2.0805 1.48413 162 -1.1742 0.00000 163 -0.8309 0.00000 164 -0.2343 0.00000 165 0.3600 0.00000 166 0.6686 0.00000 167 0.8818 0.00000 168 1.2058 0.00000 169 1.2916 0.00000 170 1.5290 0.00000 171 1.6013 0.00000 172 1.9653 0.00000 173 2.2140 0.00000 174 2.4131 0.00000 175 2.4235 0.00000 176 2.5112 0.00000 177 2.6182 0.00000 178 2.8771 0.00000 179 2.9501 0.00000 180 3.0580 0.00000 181 3.0856 0.00000 182 3.0946 0.00000 183 3.2103 0.00000 184 3.3611 0.00000 185 3.4939 0.00000 186 3.6506 0.00000 187 3.6640 0.00000 188 3.7849 0.00000 189 3.8604 0.00000 190 3.8742 0.00000 191 3.9317 0.00000 192 4.0612 0.00000 193 4.0904 0.00000 194 4.1468 0.00000 195 4.1847 0.00000 196 4.2860 0.00000 197 4.3520 0.00000 198 4.3920 0.00000 199 4.4510 0.00000 200 4.4726 0.00000 201 4.6019 0.00000 202 4.6232 0.00000 203 4.7228 0.00000 204 4.8725 0.00000 205 4.9364 0.00000 206 4.9952 0.00000 207 5.0252 0.00000 208 5.1631 0.00000 209 5.1968 0.00000 210 5.2119 0.00000 211 5.3339 0.00000 212 5.3752 0.00000 213 5.4097 0.00000 214 5.5278 0.00000 215 5.5664 0.00000 216 5.5724 0.00000 217 5.6499 0.00000 218 5.6700 0.00000 219 5.7365 0.00000 220 5.7498 0.00000 221 5.8021 0.00000 222 5.8236 0.00000 223 5.9834 0.00000 224 6.0246 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.8785 2.00000 2 -27.8711 2.00000 3 -26.2956 2.00000 4 -26.2745 2.00000 5 -26.1270 2.00000 6 -26.1091 2.00000 7 -25.6087 2.00000 8 -25.6056 2.00000 9 -24.8349 2.00000 10 -24.7840 2.00000 11 -24.6829 2.00000 12 -24.6826 2.00000 13 -24.6251 2.00000 14 -24.6176 2.00000 15 -24.2694 2.00000 16 -24.2632 2.00000 17 -23.7400 2.00000 18 -23.7398 2.00000 19 -23.6577 2.00000 20 -23.6314 2.00000 21 -23.5409 2.00000 22 -23.4990 2.00000 23 -22.9742 2.00000 24 -22.9493 2.00000 25 -22.8225 2.00000 26 -22.8138 2.00000 27 -22.0765 2.00000 28 -22.0671 2.00000 29 -21.8485 2.00000 30 -21.8444 2.00000 31 -21.5201 2.00000 32 -21.4742 2.00000 33 -21.2656 2.00000 34 -21.2297 2.00000 35 -20.4949 2.00000 36 -20.4871 2.00000 37 -20.4714 2.00000 38 -20.4518 2.00000 39 -20.2802 2.00000 40 -20.2220 2.00000 41 -14.3443 2.00000 42 -14.1941 2.00000 43 -14.1168 2.00000 44 -14.1122 2.00000 45 -14.0256 2.00000 46 -14.0213 2.00000 47 -13.3218 2.00000 48 -13.3198 2.00000 49 -13.0240 2.00000 50 -12.8995 2.00000 51 -12.6881 2.00000 52 -12.5683 2.00000 53 -12.2984 2.00000 54 -11.9937 2.00000 55 -11.6125 2.00000 56 -11.4973 2.00000 57 -11.4158 2.00000 58 -11.4061 2.00000 59 -11.1130 2.00000 60 -11.0017 2.00000 61 -10.8821 2.00000 62 -10.8671 2.00000 63 -10.8118 2.00000 64 -10.7188 2.00000 65 -10.6602 2.00000 66 -10.6566 2.00000 67 -10.5766 2.00000 68 -10.5080 2.00000 69 -10.4000 2.00000 70 -10.3862 2.00000 71 -10.1432 2.00000 72 -10.0697 2.00000 73 -9.8739 2.00000 74 -9.8673 2.00000 75 -9.8251 2.00000 76 -9.7253 2.00000 77 -9.6755 2.00000 78 -9.6210 2.00000 79 -9.5074 2.00000 80 -9.4236 2.00000 81 -9.3924 2.00000 82 -9.3319 2.00000 83 -9.1843 2.00000 84 -9.1825 2.00000 85 -9.0534 2.00000 86 -8.8244 2.00000 87 -8.6916 2.00000 88 -8.6680 2.00000 89 -8.3684 2.00000 90 -8.3373 2.00000 91 -8.1883 2.00000 92 -8.1135 2.00000 93 -8.1107 2.00000 94 -8.0940 2.00000 95 -8.0432 2.00000 96 -7.9948 2.00000 97 -7.9604 2.00000 98 -7.8825 2.00000 99 -7.8177 2.00000 100 -7.7725 2.00000 101 -7.6731 2.00000 102 -7.5830 2.00000 103 -7.5716 2.00000 104 -7.5447 2.00000 105 -7.5318 2.00000 106 -7.4803 2.00000 107 -7.3732 2.00000 108 -7.3265 2.00000 109 -7.2625 2.00000 110 -7.2044 2.00000 111 -7.1498 2.00000 112 -7.1413 2.00000 113 -7.0902 2.00000 114 -7.0760 2.00000 115 -6.9601 2.00000 116 -6.9255 2.00000 117 -6.7352 2.00000 118 -6.7088 2.00000 119 -6.6076 2.00000 120 -6.5886 2.00000 121 -6.5779 2.00000 122 -6.5498 2.00000 123 -6.4708 2.00000 124 -6.4373 2.00000 125 -6.1836 2.00000 126 -6.0594 2.00000 127 -5.7618 2.00000 128 -5.7481 2.00000 129 -5.5330 2.00000 130 -5.5085 2.00000 131 -5.3883 2.00000 132 -5.3611 2.00000 133 -5.2419 2.00000 134 -5.1763 2.00000 135 -5.0411 2.00000 136 -5.0224 2.00000 137 -4.8662 2.00000 138 -4.8534 2.00000 139 -4.7271 2.00000 140 -4.6680 2.00000 141 -4.5155 2.00000 142 -4.4539 2.00000 143 -4.3505 2.00000 144 -4.3320 2.00000 145 -4.2008 2.00000 146 -4.1338 2.00000 147 -4.0696 2.00000 148 -4.0387 2.00000 149 -3.9273 2.00000 150 -3.9202 2.00000 151 -3.8637 2.00000 152 -3.8584 2.00000 153 -3.4717 2.00000 154 -3.4319 2.00000 155 -2.5547 2.00000 156 -2.5138 2.00000 157 -2.3218 2.00000 158 -2.2902 2.00000 159 -2.1070 1.83848 160 -2.0931 1.68534 161 -2.0241 0.34358 162 -1.1431 0.00000 163 -0.7554 0.00000 164 -0.2589 0.00000 165 -0.1477 0.00000 166 0.4639 0.00000 167 0.6032 0.00000 168 1.1700 0.00000 169 1.4428 0.00000 170 1.7075 0.00000 171 1.9225 0.00000 172 1.9926 0.00000 173 2.3197 0.00000 174 2.4680 0.00000 175 2.5375 0.00000 176 2.7174 0.00000 177 2.8239 0.00000 178 2.8273 0.00000 179 2.9466 0.00000 180 3.0866 0.00000 181 3.1635 0.00000 182 3.1663 0.00000 183 3.4343 0.00000 184 3.4468 0.00000 185 3.5869 0.00000 186 3.6205 0.00000 187 3.6919 0.00000 188 3.7273 0.00000 189 3.8312 0.00000 190 3.8393 0.00000 191 3.9434 0.00000 192 3.9668 0.00000 193 4.0146 0.00000 194 4.0393 0.00000 195 4.1075 0.00000 196 4.2187 0.00000 197 4.3496 0.00000 198 4.3917 0.00000 199 4.4945 0.00000 200 4.5357 0.00000 201 4.6038 0.00000 202 4.6476 0.00000 203 4.7063 0.00000 204 4.7192 0.00000 205 4.8249 0.00000 206 4.8589 0.00000 207 5.0023 0.00000 208 5.0575 0.00000 209 5.1544 0.00000 210 5.1589 0.00000 211 5.2907 0.00000 212 5.3049 0.00000 213 5.3888 0.00000 214 5.4168 0.00000 215 5.4682 0.00000 216 5.5322 0.00000 217 5.5713 0.00000 218 5.5919 0.00000 219 5.7185 0.00000 220 5.7370 0.00000 221 5.8065 0.00000 222 5.8120 0.00000 223 5.9329 0.00000 224 5.9960 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8771 2.00000 2 -27.8771 2.00000 3 -26.2874 2.00000 4 -26.2874 2.00000 5 -26.1166 2.00000 6 -26.1166 2.00000 7 -25.6056 2.00000 8 -25.6056 2.00000 9 -24.8318 2.00000 10 -24.8318 2.00000 11 -24.6445 2.00000 12 -24.6445 2.00000 13 -24.6219 2.00000 14 -24.6216 2.00000 15 -24.2172 2.00000 16 -24.2172 2.00000 17 -23.7620 2.00000 18 -23.7620 2.00000 19 -23.6852 2.00000 20 -23.6852 2.00000 21 -23.5338 2.00000 22 -23.5338 2.00000 23 -22.9360 2.00000 24 -22.9360 2.00000 25 -22.8418 2.00000 26 -22.8418 2.00000 27 -22.0753 2.00000 28 -22.0753 2.00000 29 -21.8296 2.00000 30 -21.8296 2.00000 31 -21.5099 2.00000 32 -21.5098 2.00000 33 -21.2505 2.00000 34 -21.2505 2.00000 35 -20.4962 2.00000 36 -20.4957 2.00000 37 -20.4487 2.00000 38 -20.4484 2.00000 39 -20.2564 2.00000 40 -20.2563 2.00000 41 -14.2225 2.00000 42 -14.2225 2.00000 43 -14.0783 2.00000 44 -14.0783 2.00000 45 -14.0246 2.00000 46 -14.0246 2.00000 47 -13.3001 2.00000 48 -13.3001 2.00000 49 -12.8943 2.00000 50 -12.8943 2.00000 51 -12.5647 2.00000 52 -12.5647 2.00000 53 -12.3512 2.00000 54 -12.3512 2.00000 55 -11.5279 2.00000 56 -11.5279 2.00000 57 -11.2902 2.00000 58 -11.2902 2.00000 59 -11.2053 2.00000 60 -11.2053 2.00000 61 -10.9699 2.00000 62 -10.9699 2.00000 63 -10.7729 2.00000 64 -10.7727 2.00000 65 -10.6617 2.00000 66 -10.6617 2.00000 67 -10.5274 2.00000 68 -10.5274 2.00000 69 -10.3743 2.00000 70 -10.3743 2.00000 71 -10.2529 2.00000 72 -10.2529 2.00000 73 -9.9389 2.00000 74 -9.9389 2.00000 75 -9.6511 2.00000 76 -9.6511 2.00000 77 -9.6048 2.00000 78 -9.6048 2.00000 79 -9.4878 2.00000 80 -9.4878 2.00000 81 -9.3988 2.00000 82 -9.3987 2.00000 83 -9.2079 2.00000 84 -9.2079 2.00000 85 -8.9274 2.00000 86 -8.9274 2.00000 87 -8.6871 2.00000 88 -8.6871 2.00000 89 -8.3021 2.00000 90 -8.3021 2.00000 91 -8.1151 2.00000 92 -8.1151 2.00000 93 -8.0269 2.00000 94 -8.0269 2.00000 95 -7.9838 2.00000 96 -7.9838 2.00000 97 -7.8999 2.00000 98 -7.8999 2.00000 99 -7.8121 2.00000 100 -7.8121 2.00000 101 -7.6330 2.00000 102 -7.6329 2.00000 103 -7.5268 2.00000 104 -7.5267 2.00000 105 -7.5028 2.00000 106 -7.5028 2.00000 107 -7.3628 2.00000 108 -7.3628 2.00000 109 -7.2947 2.00000 110 -7.2946 2.00000 111 -7.1604 2.00000 112 -7.1604 2.00000 113 -7.1115 2.00000 114 -7.1113 2.00000 115 -6.9166 2.00000 116 -6.9165 2.00000 117 -6.7002 2.00000 118 -6.7002 2.00000 119 -6.6561 2.00000 120 -6.6561 2.00000 121 -6.5528 2.00000 122 -6.5528 2.00000 123 -6.4422 2.00000 124 -6.4422 2.00000 125 -6.1353 2.00000 126 -6.1353 2.00000 127 -5.6449 2.00000 128 -5.6449 2.00000 129 -5.4540 2.00000 130 -5.4540 2.00000 131 -5.3592 2.00000 132 -5.3592 2.00000 133 -5.1885 2.00000 134 -5.1885 2.00000 135 -5.1009 2.00000 136 -5.1009 2.00000 137 -4.8056 2.00000 138 -4.8056 2.00000 139 -4.6180 2.00000 140 -4.6180 2.00000 141 -4.5166 2.00000 142 -4.5164 2.00000 143 -4.4090 2.00000 144 -4.4088 2.00000 145 -4.1691 2.00000 146 -4.1691 2.00000 147 -4.0474 2.00000 148 -4.0472 2.00000 149 -3.9231 2.00000 150 -3.9228 2.00000 151 -3.8686 2.00000 152 -3.8684 2.00000 153 -3.4527 2.00000 154 -3.4527 2.00000 155 -2.5336 2.00000 156 -2.5334 2.00000 157 -2.3113 2.00000 158 -2.3110 2.00000 159 -2.0970 1.73577 160 -2.0966 1.73094 161 -2.0127 0.20438 162 -2.0127 0.20438 163 -0.1547 0.00000 164 -0.1547 0.00000 165 0.5920 0.00000 166 0.5920 0.00000 167 0.9276 0.00000 168 0.9276 0.00000 169 1.2401 0.00000 170 1.2401 0.00000 171 1.5288 0.00000 172 1.5288 0.00000 173 2.3874 0.00000 174 2.3874 0.00000 175 2.5308 0.00000 176 2.5308 0.00000 177 2.9015 0.00000 178 2.9015 0.00000 179 3.1064 0.00000 180 3.1064 0.00000 181 3.2054 0.00000 182 3.2054 0.00000 183 3.2902 0.00000 184 3.2902 0.00000 185 3.5697 0.00000 186 3.5697 0.00000 187 3.6923 0.00000 188 3.6923 0.00000 189 3.8308 0.00000 190 3.8308 0.00000 191 3.9558 0.00000 192 3.9558 0.00000 193 4.1134 0.00000 194 4.1135 0.00000 195 4.2191 0.00000 196 4.2191 0.00000 197 4.4268 0.00000 198 4.4268 0.00000 199 4.4545 0.00000 200 4.4545 0.00000 201 4.6006 0.00000 202 4.6006 0.00000 203 4.7433 0.00000 204 4.7433 0.00000 205 4.9295 0.00000 206 4.9295 0.00000 207 5.1104 0.00000 208 5.1104 0.00000 209 5.1758 0.00000 210 5.1758 0.00000 211 5.3360 0.00000 212 5.3360 0.00000 213 5.3835 0.00000 214 5.3835 0.00000 215 5.4282 0.00000 216 5.4282 0.00000 217 5.5325 0.00000 218 5.5325 0.00000 219 5.7445 0.00000 220 5.7446 0.00000 221 5.8146 0.00000 222 5.8146 0.00000 223 5.8953 0.00000 224 5.8953 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.8772 2.00000 2 -27.8724 2.00000 3 -26.2945 2.00000 4 -26.2751 2.00000 5 -26.1318 2.00000 6 -26.1051 2.00000 7 -25.6085 2.00000 8 -25.6061 2.00000 9 -24.8241 2.00000 10 -24.8028 2.00000 11 -24.6997 2.00000 12 -24.6514 2.00000 13 -24.6217 2.00000 14 -24.6209 2.00000 15 -24.2860 2.00000 16 -24.2522 2.00000 17 -23.7451 2.00000 18 -23.7292 2.00000 19 -23.6838 2.00000 20 -23.6211 2.00000 21 -23.5268 2.00000 22 -23.5028 2.00000 23 -22.9656 2.00000 24 -22.9581 2.00000 25 -22.8184 2.00000 26 -22.8183 2.00000 27 -22.0743 2.00000 28 -22.0692 2.00000 29 -21.8539 2.00000 30 -21.8428 2.00000 31 -21.5064 2.00000 32 -21.4761 2.00000 33 -21.2809 2.00000 34 -21.2224 2.00000 35 -20.4958 2.00000 36 -20.4858 2.00000 37 -20.4687 2.00000 38 -20.4579 2.00000 39 -20.2737 2.00000 40 -20.2255 2.00000 41 -14.3574 2.00000 42 -14.1823 2.00000 43 -14.1204 2.00000 44 -14.1096 2.00000 45 -14.0308 2.00000 46 -14.0160 2.00000 47 -13.3280 2.00000 48 -13.3087 2.00000 49 -12.9733 2.00000 50 -12.9275 2.00000 51 -12.6540 2.00000 52 -12.6490 2.00000 53 -12.2945 2.00000 54 -12.0054 2.00000 55 -11.5287 2.00000 56 -11.4775 2.00000 57 -11.3955 2.00000 58 -11.3359 2.00000 59 -11.2349 2.00000 60 -11.1296 2.00000 61 -10.9364 2.00000 62 -10.8407 2.00000 63 -10.8020 2.00000 64 -10.7652 2.00000 65 -10.6850 2.00000 66 -10.5742 2.00000 67 -10.5361 2.00000 68 -10.4373 2.00000 69 -10.4210 2.00000 70 -10.2970 2.00000 71 -10.2107 2.00000 72 -10.1346 2.00000 73 -9.8850 2.00000 74 -9.8779 2.00000 75 -9.7753 2.00000 76 -9.6819 2.00000 77 -9.6721 2.00000 78 -9.5405 2.00000 79 -9.4536 2.00000 80 -9.4348 2.00000 81 -9.3905 2.00000 82 -9.3630 2.00000 83 -9.2515 2.00000 84 -9.2060 2.00000 85 -9.0529 2.00000 86 -8.9819 2.00000 87 -8.6879 2.00000 88 -8.6730 2.00000 89 -8.3478 2.00000 90 -8.3224 2.00000 91 -8.1865 2.00000 92 -8.1201 2.00000 93 -8.0588 2.00000 94 -8.0061 2.00000 95 -7.9928 2.00000 96 -7.9778 2.00000 97 -7.9035 2.00000 98 -7.9011 2.00000 99 -7.8266 2.00000 100 -7.8256 2.00000 101 -7.6562 2.00000 102 -7.6342 2.00000 103 -7.6085 2.00000 104 -7.5208 2.00000 105 -7.4627 2.00000 106 -7.4558 2.00000 107 -7.3627 2.00000 108 -7.3151 2.00000 109 -7.2541 2.00000 110 -7.2453 2.00000 111 -7.1891 2.00000 112 -7.1591 2.00000 113 -7.1429 2.00000 114 -7.0960 2.00000 115 -6.9884 2.00000 116 -6.9764 2.00000 117 -6.7080 2.00000 118 -6.7047 2.00000 119 -6.6471 2.00000 120 -6.6274 2.00000 121 -6.5721 2.00000 122 -6.5348 2.00000 123 -6.4067 2.00000 124 -6.3656 2.00000 125 -6.1440 2.00000 126 -6.1434 2.00000 127 -5.7596 2.00000 128 -5.7513 2.00000 129 -5.5223 2.00000 130 -5.5016 2.00000 131 -5.3972 2.00000 132 -5.3713 2.00000 133 -5.2502 2.00000 134 -5.1442 2.00000 135 -5.0397 2.00000 136 -5.0234 2.00000 137 -4.8853 2.00000 138 -4.8434 2.00000 139 -4.7309 2.00000 140 -4.6262 2.00000 141 -4.4886 2.00000 142 -4.4821 2.00000 143 -4.3673 2.00000 144 -4.3586 2.00000 145 -4.1835 2.00000 146 -4.1447 2.00000 147 -4.0682 2.00000 148 -4.0205 2.00000 149 -3.9476 2.00000 150 -3.9104 2.00000 151 -3.8670 2.00000 152 -3.8664 2.00000 153 -3.4759 2.00000 154 -3.4232 2.00000 155 -2.5634 2.00000 156 -2.5163 2.00000 157 -2.3129 2.00000 158 -2.2871 2.00000 159 -2.1056 1.82568 160 -2.0946 1.70543 161 -1.6853 0.00000 162 -1.6455 0.00000 163 -0.7165 0.00000 164 -0.5840 0.00000 165 0.3267 0.00000 166 0.4358 0.00000 167 1.1154 0.00000 168 1.1197 0.00000 169 1.6341 0.00000 170 1.6885 0.00000 171 1.7854 0.00000 172 1.8066 0.00000 173 2.1586 0.00000 174 2.2120 0.00000 175 2.4756 0.00000 176 2.6142 0.00000 177 2.7024 0.00000 178 2.7592 0.00000 179 2.9031 0.00000 180 2.9421 0.00000 181 3.2484 0.00000 182 3.2960 0.00000 183 3.4120 0.00000 184 3.4496 0.00000 185 3.5708 0.00000 186 3.6371 0.00000 187 3.7581 0.00000 188 3.7782 0.00000 189 3.7914 0.00000 190 3.8555 0.00000 191 3.9659 0.00000 192 4.0010 0.00000 193 4.0662 0.00000 194 4.0737 0.00000 195 4.2145 0.00000 196 4.3055 0.00000 197 4.3495 0.00000 198 4.4081 0.00000 199 4.5118 0.00000 200 4.5447 0.00000 201 4.5895 0.00000 202 4.6995 0.00000 203 4.7573 0.00000 204 4.7736 0.00000 205 4.8812 0.00000 206 4.9275 0.00000 207 4.9967 0.00000 208 5.0295 0.00000 209 5.1038 0.00000 210 5.2103 0.00000 211 5.2738 0.00000 212 5.2960 0.00000 213 5.3792 0.00000 214 5.4016 0.00000 215 5.4956 0.00000 216 5.5170 0.00000 217 5.5825 0.00000 218 5.6104 0.00000 219 5.6906 0.00000 220 5.7217 0.00000 221 5.7705 0.00000 222 5.8206 0.00000 223 5.8886 0.00000 224 5.9474 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.674 0.000 0.002 -0.001 0.000 0.005 -0.002 9.674 30.920 0.001 0.008 -0.004 0.002 0.018 -0.009 0.000 0.001 6.927 0.001 -0.000 10.355 0.002 -0.001 0.002 0.008 0.001 6.927 0.001 0.002 10.356 0.001 -0.001 -0.004 -0.000 0.001 6.926 -0.001 0.001 10.354 0.000 0.002 10.355 0.002 -0.001 14.565 0.002 -0.001 0.005 0.018 0.002 10.356 0.001 0.002 14.566 0.003 -0.002 -0.009 -0.001 0.001 10.354 -0.001 0.003 14.563 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.005 0.000 0.000 0.006 0.000 0.000 0.000 0.001 -0.000 0.006 0.001 -0.001 0.007 0.001 0.001 0.003 0.000 -0.003 0.007 0.000 -0.004 0.008 -0.001 -0.001 -0.000 0.001 -0.003 -0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.004 -0.032 0.020 0.000 0.004 -0.003 0.004 0.002 -0.007 -0.017 0.013 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.004 -0.000 0.098 -0.000 0.002 -0.010 -0.000 -0.000 0.000 0.002 0.001 -0.001 -0.004 -0.032 0.001 -0.000 0.100 -0.010 -0.000 -0.011 0.001 -0.001 0.001 0.002 0.011 -0.011 0.020 -0.001 0.002 -0.010 0.112 -0.000 0.001 -0.012 -0.005 -0.001 0.004 -0.019 0.004 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.004 -0.000 0.000 -0.001 -0.005 -0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.012 0.002 -0.000 0.002 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.013 0.002 0.004 0.012 -0.007 0.000 0.001 0.002 0.004 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.017 0.001 -0.001 0.011 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.012 0.043 -0.005 0.013 -0.001 -0.004 -0.011 0.004 0.000 0.001 -0.001 0.012 0.012 0.010 -0.005 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289564 Edisp (eV): -5.04984 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78556.64769 78131.43200-84836.98764 -94.82441 729.82501 212.27129 Hartree 83209.01197 83318.09666-77369.12786 -85.67088 413.45027 165.63373 E(xc) -1467.55403 -1471.06526 -1472.08152 -0.19282 1.79120 0.34411 Local ************************157869.04044 186.16170 -1079.81894 -375.18390 n-local -843.13246 -842.32817 -849.81534 1.02687 3.75415 -0.18971 augment 202.02096 215.26828 218.20016 -0.41006 -4.20396 -0.08740 Kinetic 5991.88927 6180.15234 6229.95552 -6.04997 -64.04627 -0.27830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42348 -6.91049 -6.02029 -0.00598 0.20469 0.03248 ------------------------------------------------------------------------------------- Total 1.31405 -1.25066 -4.09790 0.03445 0.95615 2.54230 in kB 1.13429 -1.07957 -3.53731 0.02974 0.82535 2.19452 external pressure = -1.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.665E+01 -.248E+01 0.144E+03 -.610E+01 0.238E+01 -.145E+03 -.740E+00 0.120E+00 0.107E+01 0.464E-03 -.235E-02 -.835E-02 0.665E+01 -.249E+01 0.144E+03 -.610E+01 0.238E+01 -.145E+03 -.740E+00 0.120E+00 0.107E+01 -.444E-03 0.194E-02 -.764E-02 0.249E+01 -.544E+01 -.272E+03 -.261E+01 0.544E+01 0.270E+03 0.941E-01 0.120E+00 0.178E+01 -.639E-04 0.265E-03 -.128E-01 0.249E+01 -.544E+01 -.272E+03 -.261E+01 0.544E+01 0.270E+03 0.941E-01 0.120E+00 0.178E+01 -.729E-04 0.361E-03 -.127E-01 0.877E+01 -.217E+02 -.276E+03 -.101E+02 0.223E+02 0.271E+03 0.131E+01 -.685E+00 0.499E+01 -.121E-03 0.111E-02 -.358E-01 0.999E+01 0.122E+02 0.100E+04 -.109E+02 -.132E+02 -.101E+04 0.742E+00 0.103E+01 0.571E+01 0.527E-03 0.140E-02 -.397E-02 0.877E+01 -.217E+02 -.276E+03 -.101E+02 0.223E+02 0.271E+03 0.131E+01 -.685E+00 0.499E+01 0.118E-03 0.189E-02 -.345E-01 0.999E+01 0.122E+02 0.100E+04 -.109E+02 -.132E+02 -.101E+04 0.742E+00 0.103E+01 0.571E+01 0.429E-02 0.588E-02 -.303E-01 -.162E+03 0.114E+03 -.317E+03 0.194E+03 -.136E+03 0.318E+03 -.312E+02 0.220E+02 -.109E+01 0.761E-03 -.239E-03 -.356E-01 0.198E+03 -.181E+03 0.111E+04 -.228E+03 0.214E+03 -.112E+04 0.294E+02 -.331E+02 0.137E+02 0.175E-01 -.252E-01 0.711E-03 -.162E+03 0.114E+03 -.317E+03 0.194E+03 -.136E+03 0.318E+03 -.312E+02 0.220E+02 -.109E+01 0.769E-03 -.131E-03 -.368E-01 0.198E+03 -.181E+03 0.111E+04 -.228E+03 0.214E+03 -.112E+04 0.294E+02 -.331E+02 0.137E+02 -.888E-03 0.345E-02 0.178E-02 0.161E+02 -.115E+03 -.722E+03 -.196E+02 0.133E+03 0.753E+03 0.351E+01 -.188E+02 -.305E+02 -.561E-03 -.152E-02 -.395E-01 -.238E+01 0.208E+03 0.128E+04 0.357E+01 -.244E+03 -.132E+04 -.127E+01 0.357E+02 0.393E+02 -.612E-03 -.152E-02 0.134E-01 0.161E+02 -.115E+03 -.722E+03 -.196E+02 0.133E+03 0.753E+03 0.351E+01 -.188E+02 -.305E+02 -.481E-03 -.875E-03 -.392E-01 -.238E+01 0.208E+03 0.128E+04 0.357E+01 -.244E+03 -.132E+04 -.127E+01 0.357E+02 0.393E+02 -.663E-03 0.271E-01 0.274E-01 -.305E+02 -.141E+03 0.195E+03 0.369E+02 0.165E+03 -.237E+03 -.647E+01 -.245E+02 0.425E+02 -.162E-02 -.168E-02 -.270E-01 0.653E+02 0.117E+03 0.555E+03 -.725E+02 -.132E+03 -.526E+03 0.731E+01 0.151E+02 -.298E+02 -.110E-02 -.280E-02 -.185E-01 -.305E+02 -.141E+03 0.195E+03 0.369E+02 0.165E+03 -.237E+03 -.647E+01 -.245E+02 0.425E+02 -.105E-02 0.124E-02 -.257E-01 0.653E+02 0.117E+03 0.555E+03 -.725E+02 -.132E+03 -.526E+03 0.731E+01 0.151E+02 -.298E+02 0.739E-02 0.180E-01 -.490E-01 0.194E+03 0.128E+03 -.249E+03 -.230E+03 -.155E+03 0.246E+03 0.356E+02 0.267E+02 0.363E+01 -.830E-03 -.225E-02 -.341E-01 -.264E+03 -.872E+02 0.999E+03 0.302E+03 0.104E+03 -.100E+04 -.382E+02 -.167E+02 0.220E+01 -.225E-02 0.140E-02 -.347E-02 0.194E+03 0.128E+03 -.249E+03 -.230E+03 -.155E+03 0.246E+03 0.356E+02 0.267E+02 0.363E+01 -.559E-03 -.231E-02 -.323E-01 -.264E+03 -.872E+02 0.999E+03 0.302E+03 0.104E+03 -.100E+04 -.382E+02 -.167E+02 0.220E+01 -.232E-01 -.125E-01 -.126E-01 -.134E+02 -.241E+02 0.217E+03 -.421E+01 0.292E+02 -.251E+03 0.176E+02 -.512E+01 0.347E+02 -.176E-02 -.127E-03 -.245E-01 0.273E+02 0.364E+02 0.595E+03 -.194E+02 -.467E+02 -.565E+03 -.791E+01 0.102E+02 -.290E+02 0.712E-02 -.128E-01 -.255E-01 -.134E+02 -.241E+02 0.217E+03 -.421E+01 0.292E+02 -.251E+03 0.176E+02 -.512E+01 0.347E+02 -.738E-03 0.527E-02 -.264E-01 0.273E+02 0.363E+02 0.595E+03 -.194E+02 -.467E+02 -.565E+03 -.791E+01 0.102E+02 -.290E+02 -.259E-02 0.805E-02 -.220E-01 -.373E+02 0.389E+02 0.394E+02 0.744E+02 -.541E+02 -.414E+02 -.370E+02 0.152E+02 0.198E+01 -.280E-02 0.351E-02 -.286E-01 0.457E+02 -.508E+02 0.755E+03 -.697E+02 0.583E+02 -.740E+03 0.242E+02 -.743E+01 -.150E+02 0.170E-02 0.817E-02 -.180E-01 -.373E+02 0.389E+02 0.394E+02 0.744E+02 -.541E+02 -.414E+02 -.370E+02 0.152E+02 0.198E+01 -.185E-02 -.689E-03 -.283E-01 0.457E+02 -.508E+02 0.755E+03 -.697E+02 0.583E+02 -.740E+03 0.242E+02 -.743E+01 -.150E+02 -.544E-02 -.200E-01 -.188E-01 0.495E+02 -.107E+02 0.203E+03 -.722E+02 0.268E+02 -.176E+03 0.228E+02 -.161E+02 -.276E+02 0.988E-02 -.788E-03 -.337E-01 -.403E+02 -.134E+01 0.489E+03 0.251E+02 -.137E+02 -.461E+03 0.152E+02 0.149E+02 -.274E+02 0.441E-02 0.998E-03 -.188E-01 0.495E+02 -.107E+02 0.203E+03 -.722E+02 0.268E+02 -.176E+03 0.228E+02 -.161E+02 -.276E+02 0.886E-02 0.204E-02 -.223E-01 -.402E+02 -.134E+01 0.489E+03 0.251E+02 -.137E+02 -.461E+03 0.152E+02 0.149E+02 -.274E+02 -.272E-02 0.488E-02 -.313E-01 0.202E+02 0.158E+02 -.759E+03 -.317E+02 -.164E+02 0.786E+03 0.117E+02 0.580E+00 -.266E+02 0.233E-03 -.488E-03 -.409E-01 -.399E+02 -.160E+01 -.100E+04 0.222E+02 0.253E+02 0.976E+03 0.178E+02 -.237E+02 0.243E+02 -.390E-02 0.306E-02 -.342E-01 0.202E+02 0.158E+02 -.759E+03 -.317E+02 -.164E+02 0.786E+03 0.117E+02 0.580E+00 -.266E+02 0.246E-03 -.615E-04 -.410E-01 -.399E+02 -.160E+01 -.100E+04 0.222E+02 0.253E+02 0.976E+03 0.178E+02 -.237E+02 0.243E+02 -.389E-02 0.313E-02 -.341E-01 0.546E+00 -.146E+02 -.825E+03 0.960E+01 0.314E+01 0.855E+03 -.101E+02 0.114E+02 -.299E+02 0.126E-02 0.350E-02 -.442E-01 -.124E+02 0.733E+01 -.104E+04 0.482E+02 0.192E+01 0.104E+04 -.359E+02 -.927E+01 -.716E+01 0.383E-02 -.439E-03 -.351E-01 0.546E+00 -.146E+02 -.825E+03 0.960E+01 0.314E+01 0.855E+03 -.101E+02 0.114E+02 -.299E+02 0.128E-02 0.312E-02 -.440E-01 -.124E+02 0.733E+01 -.104E+04 0.482E+02 0.192E+01 0.104E+04 -.359E+02 -.927E+01 -.716E+01 0.384E-02 -.461E-03 -.353E-01 0.121E+02 -.591E+02 -.106E+04 -.148E+02 0.789E+02 0.103E+04 0.262E+01 -.198E+02 0.382E+02 0.117E-02 0.833E-03 -.249E-01 -.128E+02 0.391E+01 -.498E+03 0.159E+02 -.318E+01 0.527E+03 -.316E+01 -.698E+00 -.291E+02 0.836E-03 0.230E-02 -.383E-01 0.121E+02 -.591E+02 -.106E+04 -.148E+02 0.789E+02 0.103E+04 0.262E+01 -.198E+02 0.382E+02 0.117E-02 0.746E-03 -.249E-01 -.128E+02 0.391E+01 -.498E+03 0.159E+02 -.318E+01 0.527E+03 -.316E+01 -.698E+00 -.291E+02 0.937E-03 0.203E-02 -.392E-01 0.237E+01 -.302E+02 -.481E+02 -.400E+01 0.345E+02 0.550E+02 0.165E+01 -.424E+01 -.685E+01 -.181E-03 -.232E-03 -.467E-02 0.200E+01 0.203E+02 0.184E+03 0.659E-01 -.235E+02 -.190E+03 -.206E+01 0.318E+01 0.582E+01 0.344E-02 -.347E-02 -.494E-02 0.237E+01 -.302E+02 -.481E+02 -.400E+01 0.345E+02 0.550E+02 0.165E+01 -.424E+01 -.685E+01 -.119E-03 0.178E-03 -.503E-02 0.201E+01 0.203E+02 0.184E+03 0.659E-01 -.235E+02 -.190E+03 -.206E+01 0.318E+01 0.582E+01 -.468E-03 0.160E-02 -.259E-02 -.578E+02 0.284E+02 0.216E+02 0.645E+02 -.330E+02 -.205E+02 -.673E+01 0.461E+01 -.103E+01 -.846E-04 -.671E-03 -.416E-02 0.409E+02 -.208E+02 0.123E+03 -.461E+02 0.257E+02 -.124E+03 0.522E+01 -.485E+01 0.153E+01 0.706E-03 -.189E-02 -.293E-02 -.578E+02 0.284E+02 0.216E+02 0.645E+02 -.330E+02 -.205E+02 -.673E+01 0.461E+01 -.103E+01 0.168E-03 0.269E-03 -.431E-02 0.409E+02 -.208E+02 0.123E+03 -.461E+02 0.257E+02 -.124E+03 0.522E+01 -.485E+01 0.153E+01 -.201E-03 0.239E-02 -.482E-02 0.491E+02 0.327E+02 0.251E+02 -.560E+02 -.368E+02 -.260E+02 0.685E+01 0.418E+01 0.888E+00 -.294E-03 0.385E-03 -.442E-02 -.310E+02 -.273E+02 0.125E+03 0.368E+02 0.312E+02 -.125E+03 -.576E+01 -.393E+01 0.758E-01 0.128E-02 0.211E-02 -.431E-02 0.491E+02 0.327E+02 0.251E+02 -.560E+02 -.368E+02 -.260E+02 0.685E+01 0.418E+01 0.888E+00 -.178E-03 -.330E-03 -.449E-02 -.310E+02 -.272E+02 0.125E+03 0.368E+02 0.312E+02 -.125E+03 -.576E+01 -.393E+01 0.758E-01 -.106E-02 -.207E-02 -.244E-02 0.234E+02 -.515E+02 -.167E+02 -.254E+02 0.588E+02 0.192E+02 0.194E+01 -.739E+01 -.244E+01 -.801E-04 0.150E-03 -.487E-02 -.150E+02 0.266E+02 0.196E+03 0.160E+02 -.325E+02 -.201E+03 -.113E+01 0.576E+01 0.526E+01 0.630E-03 0.122E-02 -.193E-02 0.234E+02 -.515E+02 -.167E+02 -.254E+02 0.588E+02 0.192E+02 0.194E+01 -.739E+01 -.244E+01 0.361E-04 -.328E-03 -.449E-02 -.150E+02 0.266E+02 0.196E+03 0.160E+02 -.325E+02 -.201E+03 -.113E+01 0.576E+01 0.526E+01 -.154E-02 -.601E-02 -.246E-02 -.650E+02 0.482E+01 0.515E+02 0.727E+02 -.569E+01 -.522E+02 -.784E+01 0.902E+00 0.839E+00 0.712E-04 -.104E-03 -.557E-02 0.315E+01 -.466E+01 0.155E+03 -.637E+01 0.535E+01 -.161E+03 0.325E+01 -.732E+00 0.519E+01 -.377E-04 0.197E-03 -.287E-02 -.650E+02 0.482E+01 0.515E+02 0.727E+02 -.569E+01 -.522E+02 -.784E+01 0.902E+00 0.839E+00 0.364E-03 0.303E-03 -.351E-02 0.315E+01 -.466E+01 0.155E+03 -.637E+01 0.535E+01 -.161E+03 0.325E+01 -.732E+00 0.519E+01 -.335E-02 0.104E-02 -.752E-02 0.294E+02 0.331E+02 0.958E+02 -.317E+02 -.375E+02 -.101E+03 0.239E+01 0.428E+01 0.488E+01 0.754E-03 0.283E-03 -.660E-02 -.643E+02 -.389E+02 0.108E+03 0.711E+02 0.431E+02 -.109E+03 -.688E+01 -.408E+01 0.129E+01 0.106E-03 0.325E-03 -.292E-02 0.294E+02 0.331E+02 0.958E+02 -.317E+02 -.375E+02 -.101E+03 0.239E+01 0.428E+01 0.488E+01 0.187E-03 -.701E-05 -.353E-02 -.643E+02 -.389E+02 0.108E+03 0.711E+02 0.431E+02 -.109E+03 -.688E+01 -.408E+01 0.129E+01 -.416E-03 0.550E-04 -.440E-02 0.144E+02 -.180E+02 -.622E+02 -.158E+02 0.220E+02 0.578E+02 0.141E+01 -.401E+01 0.440E+01 -.123E-03 -.186E-03 -.660E-02 0.268E+02 0.667E+02 -.218E+03 -.303E+02 -.733E+02 0.222E+03 0.352E+01 0.648E+01 -.396E+01 -.654E-03 -.760E-03 -.391E-02 0.144E+02 -.180E+02 -.622E+02 -.158E+02 0.220E+02 0.578E+02 0.141E+01 -.401E+01 0.440E+01 -.123E-03 -.102E-03 -.668E-02 0.268E+02 0.667E+02 -.218E+03 -.303E+02 -.733E+02 0.222E+03 0.352E+01 0.648E+01 -.396E+01 -.654E-03 -.761E-03 -.389E-02 -.361E+02 0.203E+02 -.887E+02 0.411E+02 -.237E+02 0.864E+02 -.502E+01 0.339E+01 0.241E+01 0.127E-03 -.457E-04 -.680E-02 -.834E+02 -.466E+01 -.193E+03 0.916E+02 0.491E+01 0.194E+03 -.815E+01 -.223E+00 -.180E+01 0.524E-03 0.184E-03 -.479E-02 -.361E+02 0.203E+02 -.887E+02 0.411E+02 -.237E+02 0.864E+02 -.502E+01 0.339E+01 0.241E+01 0.136E-03 0.509E-04 -.679E-02 -.834E+02 -.466E+01 -.193E+03 0.916E+02 0.491E+01 0.194E+03 -.815E+01 -.223E+00 -.180E+01 0.526E-03 0.192E-03 -.477E-02 0.327E+02 0.127E+02 -.101E+03 -.374E+02 -.156E+02 0.980E+02 0.481E+01 0.293E+01 0.275E+01 0.743E-05 0.361E-03 -.703E-02 0.747E+02 -.253E+02 -.207E+03 -.820E+02 0.278E+02 0.210E+03 0.726E+01 -.242E+01 -.302E+01 -.274E-03 0.193E-03 -.458E-02 0.327E+02 0.127E+02 -.101E+03 -.374E+02 -.156E+02 0.980E+02 0.481E+01 0.293E+01 0.275E+01 0.836E-05 0.278E-03 -.703E-02 0.747E+02 -.253E+02 -.207E+03 -.820E+02 0.278E+02 0.210E+03 0.726E+01 -.242E+01 -.302E+01 -.274E-03 0.188E-03 -.460E-02 -.705E+01 -.584E+02 -.808E+02 0.801E+01 0.654E+02 0.765E+02 -.991E+00 -.698E+01 0.414E+01 0.230E-04 -.244E-03 -.674E-02 0.519E+01 0.469E+02 -.126E+03 -.665E+01 -.525E+02 0.122E+03 0.142E+01 0.562E+01 0.404E+01 0.102E-03 -.656E-03 -.650E-02 -.705E+01 -.584E+02 -.808E+02 0.801E+01 0.654E+02 0.765E+02 -.991E+00 -.698E+01 0.414E+01 0.288E-04 -.306E-03 -.667E-02 0.519E+01 0.469E+02 -.126E+03 -.665E+01 -.525E+02 0.122E+03 0.142E+01 0.562E+01 0.404E+01 0.105E-03 -.641E-03 -.654E-02 0.670E+02 0.179E+02 -.229E+03 -.732E+02 -.199E+02 0.234E+03 0.634E+01 0.213E+01 -.461E+01 -.819E-03 -.295E-03 -.117E-02 0.362E+02 0.578E+01 -.237E+02 -.427E+02 -.669E+01 0.197E+02 0.654E+01 0.951E+00 0.389E+01 -.135E-03 0.127E-03 -.600E-02 0.670E+02 0.179E+02 -.229E+03 -.732E+02 -.199E+02 0.234E+03 0.634E+01 0.213E+01 -.461E+01 -.817E-03 -.303E-03 -.117E-02 0.362E+02 0.578E+01 -.237E+02 -.427E+02 -.669E+01 0.197E+02 0.654E+01 0.951E+00 0.389E+01 -.106E-03 0.797E-04 -.619E-02 -.702E+02 0.820E+01 -.225E+03 0.770E+02 -.963E+01 0.229E+03 -.696E+01 0.140E+01 -.404E+01 0.898E-03 0.206E-04 -.142E-02 -.325E+02 0.476E+01 -.146E+02 0.383E+02 -.550E+01 0.999E+01 -.589E+01 0.740E+00 0.464E+01 0.160E-03 -.648E-05 -.600E-02 -.702E+02 0.820E+01 -.225E+03 0.770E+02 -.963E+01 0.229E+03 -.696E+01 0.140E+01 -.404E+01 0.898E-03 0.288E-04 -.142E-02 -.325E+02 0.476E+01 -.146E+02 0.383E+02 -.550E+01 0.999E+01 -.589E+01 0.740E+00 0.464E+01 0.149E-03 0.492E-04 -.575E-02 ----------------------------------------------------------------------------------------------- -.262E+02 0.302E+02 0.308E+02 -.853E-13 0.289E-12 -.104E-11 0.262E+02 -.302E+02 -.294E+02 0.178E-01 0.194E-01 -.141E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08789 -0.08172 15.19816 -0.174167 0.013094 0.032967 3.51735 4.86858 15.19816 -0.174167 0.013094 0.032967 6.78700 9.05243 21.07607 -0.030256 0.104869 -0.008122 3.18177 4.10213 21.07607 -0.030256 0.104869 -0.008122 3.20186 8.11662 18.51194 -0.007458 -0.021257 -0.154879 3.95775 1.80646 12.47443 -0.138654 0.051621 -0.015759 6.80709 3.16633 18.51194 -0.007458 -0.021257 -0.154879 0.35252 6.75676 12.47443 -0.138654 0.051621 -0.015759 0.79042 2.26418 18.71943 0.113956 0.016099 0.083668 6.58036 7.84040 12.24901 0.038092 -0.112354 -0.003659 4.39565 7.21448 18.71943 0.113956 0.016099 0.083668 2.97513 2.89010 12.24901 0.038092 -0.112354 -0.003659 3.09590 9.00207 19.75422 -0.010191 -0.133626 -0.000190 3.98540 0.81110 11.42031 -0.081405 -0.001142 0.099058 6.70114 4.05177 19.75422 -0.010191 -0.133626 -0.000190 0.38016 5.76139 11.42031 -0.081405 -0.001142 0.099058 3.41032 8.89672 17.30297 -0.068452 0.138832 0.117560 3.60152 1.13289 13.83704 0.075322 0.007184 -0.048876 7.01556 3.94642 17.30297 -0.068452 0.138832 0.117560 -0.00372 6.08318 13.83704 0.075322 0.007184 -0.048876 1.99089 7.26945 18.46765 -0.123874 -0.011526 0.235084 5.31937 2.41170 12.69245 0.019098 0.084295 -0.076640 5.59612 2.31916 18.46765 -0.123874 -0.011526 0.235084 1.71413 7.36199 12.69245 0.019098 0.084295 -0.076640 1.47418 0.78177 16.35417 -0.032334 0.005321 0.053987 5.41782 9.05900 14.25978 0.012234 -0.085570 0.019397 5.07941 5.73207 16.35417 -0.032334 0.005321 0.053987 1.81258 4.10871 14.25978 0.012234 -0.085570 0.019397 2.38306 4.93320 17.03102 0.010029 0.045190 -0.064314 4.92591 4.83637 13.80614 0.106003 0.066899 -0.207936 5.98829 -0.01709 17.03102 0.010029 0.045190 -0.064314 1.32068 9.78666 13.80614 0.106003 0.066899 -0.207936 0.38745 7.82233 15.80522 0.232112 -0.003387 -0.188741 6.62991 1.95922 14.83254 0.130074 -0.071974 -0.003001 3.99269 2.87203 15.80522 0.232112 -0.003387 -0.188741 3.02467 6.90952 14.83254 0.130074 -0.071974 -0.003001 1.03735 0.48541 20.49538 0.115015 -0.059792 -0.032437 1.04688 7.98794 22.14698 0.096314 -0.033146 0.284079 4.64259 5.43571 20.49538 0.115015 -0.059792 -0.032437 4.65212 3.03764 22.14698 0.096314 -0.033146 0.284079 1.49995 5.22667 20.79662 0.058649 -0.020480 -0.103853 1.98264 2.54532 21.99808 -0.044720 -0.013863 -0.032117 5.10519 0.27637 20.79662 0.058649 -0.020480 -0.103853 5.58787 7.49561 21.99808 -0.044720 -0.013863 -0.032117 3.14462 5.27978 23.04733 -0.016585 0.034138 -0.032397 3.25254 2.88841 19.49294 -0.020218 0.035307 -0.049505 6.74985 0.32948 23.04733 -0.016585 0.034138 -0.032397 6.85778 7.83871 19.49294 -0.020218 0.035307 -0.049505 1.29692 1.26823 17.18152 -0.006445 0.022346 -0.026224 5.71681 8.60428 13.40406 0.032091 0.064975 0.086090 4.90216 6.21853 17.18152 -0.006445 0.022346 -0.026224 2.11158 3.65398 13.40406 0.032091 0.064975 0.086090 2.27521 0.23912 16.50353 -0.039130 -0.011292 0.034085 4.70631 9.72847 14.03267 0.076682 0.031267 -0.040405 5.88044 5.18941 16.50353 -0.039130 -0.011292 0.034085 1.10107 4.77818 14.03267 0.076682 0.031267 -0.040405 1.53708 4.44246 16.93086 0.000231 0.101729 -0.056456 5.76516 5.39344 13.79126 -0.051561 -0.028874 0.059172 5.14231 9.39276 16.93086 0.000231 0.101729 -0.056456 2.15993 0.44315 13.79126 -0.051561 -0.028874 0.059172 2.12406 5.83494 17.32721 -0.001680 -0.134161 -0.024401 5.07831 4.11301 13.15191 -0.135122 -0.156948 0.008577 5.72930 0.88465 17.32721 -0.001680 -0.134161 -0.024401 1.47307 9.06330 13.15191 -0.135122 -0.156948 0.008577 1.36195 7.70654 15.69172 -0.068343 0.065018 0.059509 6.09569 2.09075 13.96129 0.007533 -0.054160 -0.072487 4.96719 2.75625 15.69172 -0.068343 0.065018 0.059509 2.49045 7.04105 13.96129 0.007533 -0.054160 -0.072487 0.05815 7.19615 15.07775 0.015709 -0.075118 0.096948 0.25190 2.45515 14.66483 -0.097332 0.047763 0.154894 3.66339 2.24585 15.07775 0.015709 -0.075118 0.096948 3.85714 7.40544 14.66483 -0.097332 0.047763 0.154894 0.81254 1.16191 19.75118 -0.038157 -0.044051 0.008531 0.66099 7.22972 22.62209 -0.037718 -0.141242 -0.083552 4.41778 6.11221 19.75118 -0.038157 -0.044051 0.008531 4.26623 2.27943 22.62209 -0.037718 -0.141242 -0.083552 1.82268 9.85562 20.10953 -0.057360 0.022117 0.137208 1.99386 8.00138 22.37058 0.090225 0.038041 -0.231148 5.42791 4.90532 20.10953 -0.057360 0.022117 0.137208 5.59910 3.05109 22.37058 0.090225 0.038041 -0.231148 0.71522 4.75393 20.33242 0.098537 0.073395 -0.013613 1.11662 2.82378 22.34766 -0.009299 0.031797 0.069242 4.32045 -0.19636 20.33242 0.098537 0.073395 -0.013613 4.72185 7.77407 22.34766 -0.009299 0.031797 0.069242 1.61698 6.06038 20.29371 -0.016846 0.010416 -0.143936 1.75571 1.74668 21.42058 -0.017280 0.040276 0.022596 5.22221 1.11009 20.29371 -0.016846 0.010416 -0.143936 5.36095 6.69697 21.42058 -0.017280 0.040276 0.022596 2.39781 5.01224 23.62215 0.137559 0.041647 0.005164 2.40959 2.76489 18.98310 0.039072 0.043854 -0.028109 6.00304 0.06195 23.62215 0.137559 0.041647 0.005164 6.01483 7.71519 18.98310 0.039072 0.043854 -0.028109 0.35746 0.14953 23.55542 -0.149823 -0.043768 -0.000727 0.42333 7.74328 18.87359 -0.030126 0.020240 0.075667 3.96270 5.09982 23.55542 -0.149823 -0.043768 -0.000727 4.02856 2.79299 18.87359 -0.030126 0.020240 0.075667 ----------------------------------------------------------------------------------- total drift: -0.000689 0.001441 0.003159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7228708173 eV energy without entropy= -502.6836918472 energy(sigma->0) = -502.70328133 d Force = 0.3797687E-01[ 0.297E-01, 0.462E-01] d Energy = 0.3796809E-01 0.877E-05 d Force = 0.6737990E+00[ 0.846E+00, 0.501E+00] d Ewald = 0.6734537E+00 0.345E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037968 1 .order -0.037977 -0.046211 -0.029742 (g-gl).g = 0.162E+00 g.g = 0.186E+00 gl.gl = 0.230E+00 g(Force) = 0.186E+00 g(Stress)= 0.000E+00 ortho = 0.222E-01 gamma = 0.70488 trial = 0.22893 opt step = 0.64238 (harmonic = 0.64238) maximal distance =0.03436817 next E = -502.749737 (d E = -0.06483) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2597116E-01 (-0.3427482E+01) number of electron 320.0000005 magnetization augmentation part 24.3005432 magnetization free energy = -0.497647060610E+03 energy without entropy= -0.497615089636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1657461E+00 (-0.7173744E-01) number of electron 320.0000005 magnetization augmentation part 24.0371444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2312 0.2312 free energy = -0.497812806726E+03 energy without entropy= -0.497757642719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7442182E-01 (-0.6448645E-01) number of electron 320.0000005 magnetization augmentation part 24.3244041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5887 1.0458 0.1317 free energy = -0.497738384902E+03 energy without entropy= -0.497717315795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1162782E-01 (-0.2047135E-02) number of electron 320.0000005 magnetization augmentation part 24.3196609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 0.1361 0.9502 1.5064 free energy = -0.497726757084E+03 energy without entropy= -0.497705983050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5365109E-02 (-0.1258486E-01) number of electron 320.0000005 magnetization augmentation part 24.3141130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8706 2.1080 0.9806 0.1357 0.2581 free energy = -0.497732122192E+03 energy without entropy= -0.497712283867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2464407E-01 (-0.1076693E-02) number of electron 320.0000005 magnetization augmentation part 24.3144507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 2.2074 0.8961 0.8961 0.1358 0.3480 free energy = -0.497707478123E+03 energy without entropy= -0.497684921086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3094155E-02 (-0.4784307E-02) number of electron 320.0000005 magnetization augmentation part 24.2805998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 2.2791 0.9909 0.9909 0.1358 0.4520 0.4520 free energy = -0.497704383968E+03 energy without entropy= -0.497667928790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7837346E-02 (-0.1876499E-01) number of electron 320.0000005 magnetization augmentation part 24.2654827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.1840 0.9960 0.9960 0.9158 0.1358 0.3002 0.3002 free energy = -0.497712221315E+03 energy without entropy= -0.497674114009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9434115E-02 (-0.4800516E-03) number of electron 320.0000005 magnetization augmentation part 24.2978324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 2.3745 1.3076 1.3076 0.8342 0.8342 0.1358 0.3169 0.3169 free energy = -0.497702787200E+03 energy without entropy= -0.497671521240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8516476E-03 (-0.3648120E-03) number of electron 320.0000005 magnetization augmentation part 24.2620844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 2.3184 1.4066 1.4066 0.9758 0.9758 0.1358 0.4330 0.3173 0.3173 free energy = -0.497701935552E+03 energy without entropy= -0.497656498586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6740703E-03 (-0.1478489E-04) number of electron 320.0000005 magnetization augmentation part 24.2798540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 2.2914 1.6996 1.6996 1.0092 0.7590 0.7590 0.1358 0.5607 0.3164 0.3164 free energy = -0.497701261482E+03 energy without entropy= -0.497661813465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1266370E-04 (-0.1366454E-04) number of electron 320.0000005 magnetization augmentation part 24.2791302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 2.2350 1.8691 1.8691 1.0169 1.0169 0.8999 0.8999 0.1358 0.4817 0.3162 0.3162 free energy = -0.497701274146E+03 energy without entropy= -0.497661539339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1236882E-04 (-0.8348083E-06) number of electron 320.0000005 magnetization augmentation part 24.2817758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 2.2658 2.2658 1.6469 1.6469 1.0760 0.8920 0.8920 0.7876 0.1358 0.4905 0.3162 0.3162 free energy = -0.497701261777E+03 energy without entropy= -0.497662508746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1110376E-04 (-0.1917447E-05) number of electron 320.0000005 magnetization augmentation part 24.2825961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0594 2.4289 2.1292 2.1292 1.1873 1.1873 0.9294 0.9294 0.1358 0.7960 0.7960 0.3162 0.3162 0.4915 free energy = -0.497701272881E+03 energy without entropy= -0.497662849972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5324178E-05 (-0.9563978E-06) number of electron 320.0000005 magnetization augmentation part 24.2825961 magnetization free energy = -0.497701278205E+03 energy without entropy= -0.497662953512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3773 2 -41.3773 3 -44.5550 4 -44.5550 5 -99.4932 6 -96.1891 7 -99.4932 8 -96.1890 9 -79.3431 10 -75.9083 11 -79.3431 12 -75.9085 13 -79.4687 14 -75.6332 15 -79.4687 16 -75.6330 17 -78.8703 18 -76.3411 19 -78.8703 20 -76.3411 21 -79.0304 22 -76.1785 23 -79.0304 24 -76.1784 25 -78.1917 26 -77.0105 27 -78.1917 28 -77.0105 29 -78.2750 30 -76.5812 31 -78.2750 32 -76.5812 33 -77.3631 34 -77.3310 35 -77.3630 36 -77.3311 37 -80.1688 38 -81.5525 39 -80.1688 40 -81.5525 41 -80.2077 42 -80.9614 43 -80.2077 44 -80.9614 45 -81.5421 46 -79.6256 47 -81.5421 48 -79.6256 49 -42.1275 50 -39.8682 51 -42.1275 52 -39.8683 53 -41.9017 54 -40.1825 55 -41.9017 56 -40.1825 57 -41.9029 58 -39.6733 59 -41.9029 60 -39.6733 61 -42.0170 62 -39.9719 63 -42.0170 64 -39.9718 65 -41.1548 66 -39.8136 67 -41.1547 68 -39.8136 69 -40.2874 70 -41.1496 71 -40.2873 72 -41.1497 73 -42.8522 74 -45.2434 75 -42.8522 76 -45.2434 77 -43.0677 78 -45.3779 79 -43.0677 80 -45.3779 81 -42.8936 82 -44.9649 83 -42.8936 84 -44.9649 85 -43.9784 86 -43.7888 87 -43.9784 88 -43.7888 89 -45.3241 90 -42.9063 91 -45.3241 92 -42.9064 93 -45.2589 94 -42.7359 95 -45.2589 96 -42.7359 E-fermi : -2.0401 XC(G=0): -4.3893 alpha+bet : -3.1374 Fermi energy: -2.0400603883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9459 2.00000 2 -27.9313 2.00000 3 -26.3135 2.00000 4 -26.2732 2.00000 5 -26.1340 2.00000 6 -26.0999 2.00000 7 -25.5884 2.00000 8 -25.5830 2.00000 9 -24.9275 2.00000 10 -24.8536 2.00000 11 -24.6971 2.00000 12 -24.6886 2.00000 13 -24.6823 2.00000 14 -24.6720 2.00000 15 -24.2308 2.00000 16 -24.2198 2.00000 17 -23.8688 2.00000 18 -23.8426 2.00000 19 -23.6871 2.00000 20 -23.6809 2.00000 21 -23.6253 2.00000 22 -23.5620 2.00000 23 -23.0177 2.00000 24 -22.9592 2.00000 25 -22.8937 2.00000 26 -22.8839 2.00000 27 -22.1264 2.00000 28 -22.1108 2.00000 29 -21.8589 2.00000 30 -21.8542 2.00000 31 -21.5872 2.00000 32 -21.5030 2.00000 33 -21.2936 2.00000 34 -21.2013 2.00000 35 -20.5077 2.00000 36 -20.5020 2.00000 37 -20.4805 2.00000 38 -20.4501 2.00000 39 -20.4062 2.00000 40 -20.2891 2.00000 41 -14.3761 2.00000 42 -14.1607 2.00000 43 -14.0991 2.00000 44 -14.0434 2.00000 45 -14.0355 2.00000 46 -13.9292 2.00000 47 -13.2881 2.00000 48 -13.2851 2.00000 49 -13.0733 2.00000 50 -12.8692 2.00000 51 -12.7334 2.00000 52 -12.4888 2.00000 53 -12.3486 2.00000 54 -12.2085 2.00000 55 -11.6928 2.00000 56 -11.5112 2.00000 57 -11.3822 2.00000 58 -11.3606 2.00000 59 -11.1976 2.00000 60 -11.1550 2.00000 61 -11.0297 2.00000 62 -10.9893 2.00000 63 -10.8718 2.00000 64 -10.8510 2.00000 65 -10.7447 2.00000 66 -10.6131 2.00000 67 -10.5905 2.00000 68 -10.5273 2.00000 69 -10.4240 2.00000 70 -10.3477 2.00000 71 -10.1221 2.00000 72 -10.1154 2.00000 73 -9.9837 2.00000 74 -9.9538 2.00000 75 -9.9149 2.00000 76 -9.8412 2.00000 77 -9.6237 2.00000 78 -9.5674 2.00000 79 -9.5495 2.00000 80 -9.4360 2.00000 81 -9.4217 2.00000 82 -9.3831 2.00000 83 -9.2719 2.00000 84 -9.2177 2.00000 85 -9.0504 2.00000 86 -8.7092 2.00000 87 -8.6519 2.00000 88 -8.6411 2.00000 89 -8.3714 2.00000 90 -8.3594 2.00000 91 -8.2213 2.00000 92 -8.1905 2.00000 93 -8.1306 2.00000 94 -8.1276 2.00000 95 -8.0929 2.00000 96 -8.0146 2.00000 97 -7.9085 2.00000 98 -7.8082 2.00000 99 -7.8051 2.00000 100 -7.7937 2.00000 101 -7.6998 2.00000 102 -7.6309 2.00000 103 -7.6166 2.00000 104 -7.5633 2.00000 105 -7.5515 2.00000 106 -7.4830 2.00000 107 -7.4817 2.00000 108 -7.3537 2.00000 109 -7.2753 2.00000 110 -7.2398 2.00000 111 -7.2273 2.00000 112 -7.1722 2.00000 113 -7.1092 2.00000 114 -7.0960 2.00000 115 -6.9856 2.00000 116 -6.9194 2.00000 117 -6.7621 2.00000 118 -6.7141 2.00000 119 -6.6706 2.00000 120 -6.6611 2.00000 121 -6.5968 2.00000 122 -6.5688 2.00000 123 -6.5340 2.00000 124 -6.4615 2.00000 125 -6.2671 2.00000 126 -6.0574 2.00000 127 -5.6776 2.00000 128 -5.6374 2.00000 129 -5.5325 2.00000 130 -5.4868 2.00000 131 -5.4270 2.00000 132 -5.4123 2.00000 133 -5.2723 2.00000 134 -5.1876 2.00000 135 -5.1406 2.00000 136 -5.1040 2.00000 137 -4.8741 2.00000 138 -4.8208 2.00000 139 -4.8020 2.00000 140 -4.6151 2.00000 141 -4.5831 2.00000 142 -4.4993 2.00000 143 -4.4391 2.00000 144 -4.3687 2.00000 145 -4.2756 2.00000 146 -4.1364 2.00000 147 -4.0888 2.00000 148 -4.0190 2.00000 149 -3.9592 2.00000 150 -3.9520 2.00000 151 -3.8829 2.00000 152 -3.8706 2.00000 153 -3.5006 2.00000 154 -3.4276 2.00000 155 -2.5938 2.00000 156 -2.5109 2.00000 157 -2.3921 2.00000 158 -2.3319 2.00000 159 -2.2691 2.00000 160 -2.0912 1.85179 161 -2.0636 1.49375 162 -1.1542 0.00000 163 -0.8127 0.00000 164 -0.2238 0.00000 165 0.3967 0.00000 166 0.6974 0.00000 167 0.8628 0.00000 168 1.2104 0.00000 169 1.3220 0.00000 170 1.5432 0.00000 171 1.6365 0.00000 172 1.9700 0.00000 173 2.2263 0.00000 174 2.4152 0.00000 175 2.4251 0.00000 176 2.5024 0.00000 177 2.6226 0.00000 178 2.8920 0.00000 179 2.9397 0.00000 180 3.0631 0.00000 181 3.0664 0.00000 182 3.0871 0.00000 183 3.2094 0.00000 184 3.3328 0.00000 185 3.4810 0.00000 186 3.6638 0.00000 187 3.6719 0.00000 188 3.7964 0.00000 189 3.8476 0.00000 190 3.8731 0.00000 191 3.9480 0.00000 192 4.0638 0.00000 193 4.1056 0.00000 194 4.1444 0.00000 195 4.1752 0.00000 196 4.2884 0.00000 197 4.3371 0.00000 198 4.3962 0.00000 199 4.4419 0.00000 200 4.4827 0.00000 201 4.5964 0.00000 202 4.6233 0.00000 203 4.7097 0.00000 204 4.8789 0.00000 205 4.9379 0.00000 206 4.9959 0.00000 207 5.0079 0.00000 208 5.1852 0.00000 209 5.2037 0.00000 210 5.2128 0.00000 211 5.3299 0.00000 212 5.3454 0.00000 213 5.4173 0.00000 214 5.5423 0.00000 215 5.5765 0.00000 216 5.5784 0.00000 217 5.6472 0.00000 218 5.6521 0.00000 219 5.7336 0.00000 220 5.7585 0.00000 221 5.7821 0.00000 222 5.8503 0.00000 223 5.9971 0.00000 224 6.0311 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.9401 2.00000 2 -27.9328 2.00000 3 -26.3032 2.00000 4 -26.2830 2.00000 5 -26.1250 2.00000 6 -26.1079 2.00000 7 -25.5886 2.00000 8 -25.5859 2.00000 9 -24.8914 2.00000 10 -24.8498 2.00000 11 -24.7186 2.00000 12 -24.7122 2.00000 13 -24.6930 2.00000 14 -24.6856 2.00000 15 -24.2689 2.00000 16 -24.2667 2.00000 17 -23.8591 2.00000 18 -23.8488 2.00000 19 -23.6798 2.00000 20 -23.6787 2.00000 21 -23.5433 2.00000 22 -23.5165 2.00000 23 -23.0244 2.00000 24 -22.9985 2.00000 25 -22.8734 2.00000 26 -22.8641 2.00000 27 -22.1201 2.00000 28 -22.1117 2.00000 29 -21.8757 2.00000 30 -21.8724 2.00000 31 -21.5530 2.00000 32 -21.5075 2.00000 33 -21.2693 2.00000 34 -21.2277 2.00000 35 -20.5205 2.00000 36 -20.5117 2.00000 37 -20.4650 2.00000 38 -20.4571 2.00000 39 -20.3697 2.00000 40 -20.3107 2.00000 41 -14.3703 2.00000 42 -14.2111 2.00000 43 -14.1173 2.00000 44 -14.1044 2.00000 45 -14.0333 2.00000 46 -14.0262 2.00000 47 -13.3039 2.00000 48 -13.3010 2.00000 49 -13.0495 2.00000 50 -12.9323 2.00000 51 -12.7039 2.00000 52 -12.5918 2.00000 53 -12.3269 2.00000 54 -12.0273 2.00000 55 -11.6498 2.00000 56 -11.5481 2.00000 57 -11.4354 2.00000 58 -11.4203 2.00000 59 -11.1542 2.00000 60 -11.0411 2.00000 61 -10.9172 2.00000 62 -10.8982 2.00000 63 -10.8292 2.00000 64 -10.7287 2.00000 65 -10.6884 2.00000 66 -10.6856 2.00000 67 -10.5967 2.00000 68 -10.5242 2.00000 69 -10.4111 2.00000 70 -10.3864 2.00000 71 -10.1809 2.00000 72 -10.1115 2.00000 73 -9.9160 2.00000 74 -9.9098 2.00000 75 -9.8531 2.00000 76 -9.7593 2.00000 77 -9.6907 2.00000 78 -9.6501 2.00000 79 -9.5366 2.00000 80 -9.4567 2.00000 81 -9.4205 2.00000 82 -9.3579 2.00000 83 -9.2240 2.00000 84 -9.2161 2.00000 85 -9.0582 2.00000 86 -8.8226 2.00000 87 -8.6824 2.00000 88 -8.6555 2.00000 89 -8.4025 2.00000 90 -8.3691 2.00000 91 -8.2200 2.00000 92 -8.1458 2.00000 93 -8.1279 2.00000 94 -8.1190 2.00000 95 -8.0506 2.00000 96 -8.0150 2.00000 97 -7.9852 2.00000 98 -7.8967 2.00000 99 -7.8289 2.00000 100 -7.8031 2.00000 101 -7.7032 2.00000 102 -7.6193 2.00000 103 -7.6075 2.00000 104 -7.5755 2.00000 105 -7.5655 2.00000 106 -7.5172 2.00000 107 -7.4092 2.00000 108 -7.3658 2.00000 109 -7.3043 2.00000 110 -7.2453 2.00000 111 -7.1972 2.00000 112 -7.1843 2.00000 113 -7.1381 2.00000 114 -7.1018 2.00000 115 -6.9826 2.00000 116 -6.9525 2.00000 117 -6.7529 2.00000 118 -6.7299 2.00000 119 -6.6319 2.00000 120 -6.6145 2.00000 121 -6.6012 2.00000 122 -6.5689 2.00000 123 -6.4883 2.00000 124 -6.4527 2.00000 125 -6.2161 2.00000 126 -6.0895 2.00000 127 -5.7803 2.00000 128 -5.7669 2.00000 129 -5.5847 2.00000 130 -5.5643 2.00000 131 -5.4429 2.00000 132 -5.4207 2.00000 133 -5.2809 2.00000 134 -5.2135 2.00000 135 -5.0826 2.00000 136 -5.0685 2.00000 137 -4.8963 2.00000 138 -4.8842 2.00000 139 -4.7635 2.00000 140 -4.7062 2.00000 141 -4.5538 2.00000 142 -4.4945 2.00000 143 -4.3857 2.00000 144 -4.3665 2.00000 145 -4.2359 2.00000 146 -4.1609 2.00000 147 -4.0818 2.00000 148 -4.0492 2.00000 149 -3.9452 2.00000 150 -3.9300 2.00000 151 -3.8925 2.00000 152 -3.8801 2.00000 153 -3.4826 2.00000 154 -3.4433 2.00000 155 -2.5698 2.00000 156 -2.5290 2.00000 157 -2.3105 2.00000 158 -2.2802 2.00000 159 -2.0901 1.84281 160 -2.0759 1.68885 161 -2.0052 0.32347 162 -1.1283 0.00000 163 -0.7239 0.00000 164 -0.2321 0.00000 165 -0.1269 0.00000 166 0.4845 0.00000 167 0.6177 0.00000 168 1.1815 0.00000 169 1.4333 0.00000 170 1.7149 0.00000 171 1.9319 0.00000 172 1.9969 0.00000 173 2.3294 0.00000 174 2.4645 0.00000 175 2.5355 0.00000 176 2.7162 0.00000 177 2.8162 0.00000 178 2.8294 0.00000 179 2.9539 0.00000 180 3.0728 0.00000 181 3.1637 0.00000 182 3.1836 0.00000 183 3.4231 0.00000 184 3.4647 0.00000 185 3.5874 0.00000 186 3.5881 0.00000 187 3.6756 0.00000 188 3.7064 0.00000 189 3.8316 0.00000 190 3.8447 0.00000 191 3.9414 0.00000 192 3.9510 0.00000 193 3.9917 0.00000 194 4.0380 0.00000 195 4.1148 0.00000 196 4.2293 0.00000 197 4.3492 0.00000 198 4.3726 0.00000 199 4.5142 0.00000 200 4.5522 0.00000 201 4.6262 0.00000 202 4.6486 0.00000 203 4.7104 0.00000 204 4.7361 0.00000 205 4.8545 0.00000 206 4.8638 0.00000 207 5.0105 0.00000 208 5.0458 0.00000 209 5.1604 0.00000 210 5.1695 0.00000 211 5.2953 0.00000 212 5.3010 0.00000 213 5.3837 0.00000 214 5.4463 0.00000 215 5.4620 0.00000 216 5.5289 0.00000 217 5.5866 0.00000 218 5.6050 0.00000 219 5.7168 0.00000 220 5.7353 0.00000 221 5.8073 0.00000 222 5.8191 0.00000 223 5.9541 0.00000 224 5.9773 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9386 2.00000 2 -27.9386 2.00000 3 -26.2953 2.00000 4 -26.2953 2.00000 5 -26.1151 2.00000 6 -26.1151 2.00000 7 -25.5858 2.00000 8 -25.5858 2.00000 9 -24.8895 2.00000 10 -24.8895 2.00000 11 -24.6898 2.00000 12 -24.6897 2.00000 13 -24.6816 2.00000 14 -24.6816 2.00000 15 -24.2261 2.00000 16 -24.2260 2.00000 17 -23.8572 2.00000 18 -23.8572 2.00000 19 -23.6915 2.00000 20 -23.6915 2.00000 21 -23.5819 2.00000 22 -23.5819 2.00000 23 -22.9899 2.00000 24 -22.9899 2.00000 25 -22.8889 2.00000 26 -22.8889 2.00000 27 -22.1192 2.00000 28 -22.1191 2.00000 29 -21.8569 2.00000 30 -21.8569 2.00000 31 -21.5431 2.00000 32 -21.5431 2.00000 33 -21.2526 2.00000 34 -21.2525 2.00000 35 -20.5042 2.00000 36 -20.5041 2.00000 37 -20.4644 2.00000 38 -20.4643 2.00000 39 -20.3452 2.00000 40 -20.3452 2.00000 41 -14.2371 2.00000 42 -14.2371 2.00000 43 -14.0875 2.00000 44 -14.0875 2.00000 45 -14.0306 2.00000 46 -14.0306 2.00000 47 -13.2764 2.00000 48 -13.2764 2.00000 49 -12.9249 2.00000 50 -12.9249 2.00000 51 -12.5796 2.00000 52 -12.5796 2.00000 53 -12.3782 2.00000 54 -12.3781 2.00000 55 -11.5474 2.00000 56 -11.5474 2.00000 57 -11.3361 2.00000 58 -11.3361 2.00000 59 -11.2468 2.00000 60 -11.2468 2.00000 61 -11.0113 2.00000 62 -11.0113 2.00000 63 -10.7852 2.00000 64 -10.7852 2.00000 65 -10.6626 2.00000 66 -10.6626 2.00000 67 -10.5578 2.00000 68 -10.5578 2.00000 69 -10.4024 2.00000 70 -10.4024 2.00000 71 -10.2754 2.00000 72 -10.2754 2.00000 73 -9.9818 2.00000 74 -9.9818 2.00000 75 -9.6784 2.00000 76 -9.6784 2.00000 77 -9.6350 2.00000 78 -9.6349 2.00000 79 -9.5153 2.00000 80 -9.5153 2.00000 81 -9.4269 2.00000 82 -9.4269 2.00000 83 -9.2426 2.00000 84 -9.2426 2.00000 85 -8.9322 2.00000 86 -8.9322 2.00000 87 -8.6784 2.00000 88 -8.6784 2.00000 89 -8.3320 2.00000 90 -8.3320 2.00000 91 -8.1389 2.00000 92 -8.1389 2.00000 93 -8.0544 2.00000 94 -8.0544 2.00000 95 -8.0043 2.00000 96 -8.0043 2.00000 97 -7.9243 2.00000 98 -7.9243 2.00000 99 -7.8297 2.00000 100 -7.8296 2.00000 101 -7.6600 2.00000 102 -7.6600 2.00000 103 -7.5642 2.00000 104 -7.5642 2.00000 105 -7.5328 2.00000 106 -7.5328 2.00000 107 -7.4039 2.00000 108 -7.4039 2.00000 109 -7.3380 2.00000 110 -7.3380 2.00000 111 -7.2081 2.00000 112 -7.2081 2.00000 113 -7.1431 2.00000 114 -7.1430 2.00000 115 -6.9427 2.00000 116 -6.9427 2.00000 117 -6.7185 2.00000 118 -6.7185 2.00000 119 -6.6772 2.00000 120 -6.6772 2.00000 121 -6.5766 2.00000 122 -6.5766 2.00000 123 -6.4614 2.00000 124 -6.4614 2.00000 125 -6.1650 2.00000 126 -6.1649 2.00000 127 -5.6655 2.00000 128 -5.6655 2.00000 129 -5.5123 2.00000 130 -5.5123 2.00000 131 -5.4130 2.00000 132 -5.4129 2.00000 133 -5.2304 2.00000 134 -5.2304 2.00000 135 -5.1393 2.00000 136 -5.1393 2.00000 137 -4.8389 2.00000 138 -4.8389 2.00000 139 -4.6431 2.00000 140 -4.6431 2.00000 141 -4.5616 2.00000 142 -4.5615 2.00000 143 -4.4483 2.00000 144 -4.4483 2.00000 145 -4.2010 2.00000 146 -4.2010 2.00000 147 -4.0587 2.00000 148 -4.0587 2.00000 149 -3.9305 2.00000 150 -3.9304 2.00000 151 -3.8972 2.00000 152 -3.8972 2.00000 153 -3.4639 2.00000 154 -3.4638 2.00000 155 -2.5488 2.00000 156 -2.5488 2.00000 157 -2.2999 2.00000 158 -2.2998 2.00000 159 -2.0801 1.74233 160 -2.0799 1.74060 161 -1.9939 0.19207 162 -1.9939 0.19206 163 -0.1420 0.00000 164 -0.1420 0.00000 165 0.6131 0.00000 166 0.6131 0.00000 167 0.9441 0.00000 168 0.9441 0.00000 169 1.2651 0.00000 170 1.2651 0.00000 171 1.5316 0.00000 172 1.5316 0.00000 173 2.3983 0.00000 174 2.3983 0.00000 175 2.5372 0.00000 176 2.5372 0.00000 177 2.9062 0.00000 178 2.9062 0.00000 179 3.0968 0.00000 180 3.0968 0.00000 181 3.1889 0.00000 182 3.1889 0.00000 183 3.2645 0.00000 184 3.2645 0.00000 185 3.5743 0.00000 186 3.5743 0.00000 187 3.7088 0.00000 188 3.7090 0.00000 189 3.8280 0.00000 190 3.8281 0.00000 191 3.9634 0.00000 192 3.9635 0.00000 193 4.1222 0.00000 194 4.1222 0.00000 195 4.2208 0.00000 196 4.2208 0.00000 197 4.4233 0.00000 198 4.4233 0.00000 199 4.4541 0.00000 200 4.4545 0.00000 201 4.6003 0.00000 202 4.6011 0.00000 203 4.7390 0.00000 204 4.7394 0.00000 205 4.9238 0.00000 206 4.9240 0.00000 207 5.0970 0.00000 208 5.0971 0.00000 209 5.1835 0.00000 210 5.1839 0.00000 211 5.3367 0.00000 212 5.3375 0.00000 213 5.3883 0.00000 214 5.3884 0.00000 215 5.4399 0.00000 216 5.4401 0.00000 217 5.5287 0.00000 218 5.5289 0.00000 219 5.7341 0.00000 220 5.7342 0.00000 221 5.8180 0.00000 222 5.8185 0.00000 223 5.9016 0.00000 224 5.9021 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.9387 2.00000 2 -27.9341 2.00000 3 -26.3024 2.00000 4 -26.2832 2.00000 5 -26.1300 2.00000 6 -26.1036 2.00000 7 -25.5884 2.00000 8 -25.5865 2.00000 9 -24.8776 2.00000 10 -24.8672 2.00000 11 -24.7392 2.00000 12 -24.6897 2.00000 13 -24.6889 2.00000 14 -24.6821 2.00000 15 -24.2880 2.00000 16 -24.2521 2.00000 17 -23.8602 2.00000 18 -23.8444 2.00000 19 -23.7306 2.00000 20 -23.6260 2.00000 21 -23.5514 2.00000 22 -23.5143 2.00000 23 -23.0159 2.00000 24 -23.0072 2.00000 25 -22.8690 2.00000 26 -22.8687 2.00000 27 -22.1183 2.00000 28 -22.1134 2.00000 29 -21.8815 2.00000 30 -21.8705 2.00000 31 -21.5402 2.00000 32 -21.5086 2.00000 33 -21.2868 2.00000 34 -21.2180 2.00000 35 -20.5184 2.00000 36 -20.5138 2.00000 37 -20.4663 2.00000 38 -20.4616 2.00000 39 -20.3602 2.00000 40 -20.3146 2.00000 41 -14.3816 2.00000 42 -14.2005 2.00000 43 -14.1230 2.00000 44 -14.1011 2.00000 45 -14.0380 2.00000 46 -14.0226 2.00000 47 -13.3072 2.00000 48 -13.2874 2.00000 49 -12.9883 2.00000 50 -12.9655 2.00000 51 -12.7012 2.00000 52 -12.6588 2.00000 53 -12.3096 2.00000 54 -12.0452 2.00000 55 -11.5689 2.00000 56 -11.4991 2.00000 57 -11.4198 2.00000 58 -11.3727 2.00000 59 -11.2794 2.00000 60 -11.1772 2.00000 61 -10.9702 2.00000 62 -10.8578 2.00000 63 -10.8131 2.00000 64 -10.7774 2.00000 65 -10.7013 2.00000 66 -10.6061 2.00000 67 -10.5565 2.00000 68 -10.4405 2.00000 69 -10.4347 2.00000 70 -10.3090 2.00000 71 -10.2548 2.00000 72 -10.1824 2.00000 73 -9.9315 2.00000 74 -9.9170 2.00000 75 -9.7913 2.00000 76 -9.7163 2.00000 77 -9.6991 2.00000 78 -9.5695 2.00000 79 -9.4888 2.00000 80 -9.4618 2.00000 81 -9.4177 2.00000 82 -9.3899 2.00000 83 -9.2944 2.00000 84 -9.2364 2.00000 85 -9.0640 2.00000 86 -8.9794 2.00000 87 -8.6714 2.00000 88 -8.6669 2.00000 89 -8.3779 2.00000 90 -8.3564 2.00000 91 -8.2144 2.00000 92 -8.1407 2.00000 93 -8.0891 2.00000 94 -8.0314 2.00000 95 -8.0099 2.00000 96 -7.9873 2.00000 97 -7.9341 2.00000 98 -7.9211 2.00000 99 -7.8595 2.00000 100 -7.8327 2.00000 101 -7.6822 2.00000 102 -7.6719 2.00000 103 -7.6311 2.00000 104 -7.5395 2.00000 105 -7.4985 2.00000 106 -7.4828 2.00000 107 -7.4040 2.00000 108 -7.3589 2.00000 109 -7.2994 2.00000 110 -7.2872 2.00000 111 -7.2266 2.00000 112 -7.2061 2.00000 113 -7.1827 2.00000 114 -7.1363 2.00000 115 -7.0258 2.00000 116 -7.0080 2.00000 117 -6.7387 2.00000 118 -6.7212 2.00000 119 -6.6642 2.00000 120 -6.6419 2.00000 121 -6.5926 2.00000 122 -6.5476 2.00000 123 -6.4352 2.00000 124 -6.3783 2.00000 125 -6.1793 2.00000 126 -6.1723 2.00000 127 -5.7782 2.00000 128 -5.7686 2.00000 129 -5.5794 2.00000 130 -5.5550 2.00000 131 -5.4531 2.00000 132 -5.4273 2.00000 133 -5.2901 2.00000 134 -5.1816 2.00000 135 -5.0788 2.00000 136 -5.0732 2.00000 137 -4.9183 2.00000 138 -4.8701 2.00000 139 -4.7649 2.00000 140 -4.6672 2.00000 141 -4.5252 2.00000 142 -4.5226 2.00000 143 -4.4018 2.00000 144 -4.3963 2.00000 145 -4.2183 2.00000 146 -4.1711 2.00000 147 -4.0790 2.00000 148 -4.0348 2.00000 149 -3.9573 2.00000 150 -3.9272 2.00000 151 -3.8938 2.00000 152 -3.8888 2.00000 153 -3.4880 2.00000 154 -3.4338 2.00000 155 -2.5767 2.00000 156 -2.5318 2.00000 157 -2.3029 2.00000 158 -2.2772 2.00000 159 -2.0886 1.83030 160 -2.0773 1.70827 161 -1.6676 0.00000 162 -1.6242 0.00000 163 -0.6974 0.00000 164 -0.5505 0.00000 165 0.3356 0.00000 166 0.4582 0.00000 167 1.1260 0.00000 168 1.1334 0.00000 169 1.6468 0.00000 170 1.6840 0.00000 171 1.7800 0.00000 172 1.8096 0.00000 173 2.1804 0.00000 174 2.2247 0.00000 175 2.4909 0.00000 176 2.6153 0.00000 177 2.7108 0.00000 178 2.7677 0.00000 179 2.8946 0.00000 180 2.9378 0.00000 181 3.2474 0.00000 182 3.2919 0.00000 183 3.3968 0.00000 184 3.4379 0.00000 185 3.5727 0.00000 186 3.6199 0.00000 187 3.7396 0.00000 188 3.7603 0.00000 189 3.8056 0.00000 190 3.8515 0.00000 191 3.9669 0.00000 192 4.0002 0.00000 193 4.0647 0.00000 194 4.0661 0.00000 195 4.2153 0.00000 196 4.3031 0.00000 197 4.3472 0.00000 198 4.4014 0.00000 199 4.4945 0.00000 200 4.5455 0.00000 201 4.6012 0.00000 202 4.7195 0.00000 203 4.7849 0.00000 204 4.7855 0.00000 205 4.8929 0.00000 206 4.9310 0.00000 207 4.9984 0.00000 208 5.0193 0.00000 209 5.1024 0.00000 210 5.2088 0.00000 211 5.2794 0.00000 212 5.2896 0.00000 213 5.3741 0.00000 214 5.4015 0.00000 215 5.5042 0.00000 216 5.5134 0.00000 217 5.5840 0.00000 218 5.6256 0.00000 219 5.7056 0.00000 220 5.7224 0.00000 221 5.7676 0.00000 222 5.8253 0.00000 223 5.8822 0.00000 224 5.9494 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.675 0.000 0.002 -0.001 0.000 0.005 -0.002 9.675 30.926 0.000 0.009 -0.004 0.001 0.019 -0.009 0.000 0.000 6.925 0.001 -0.000 10.354 0.001 -0.001 0.002 0.009 0.001 6.926 0.001 0.001 10.355 0.002 -0.001 -0.004 -0.000 0.001 6.925 -0.001 0.002 10.353 0.000 0.001 10.354 0.001 -0.001 14.566 0.002 -0.001 0.005 0.019 0.001 10.355 0.002 0.002 14.567 0.003 -0.002 -0.009 -0.001 0.002 10.353 -0.001 0.003 14.563 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.006 0.000 0.000 0.006 0.000 0.000 0.001 0.001 -0.000 0.006 0.001 -0.000 0.007 0.002 0.001 0.003 0.000 -0.003 0.007 0.000 -0.004 0.008 -0.001 -0.001 0.000 0.001 -0.003 0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.003 -0.033 0.020 0.000 0.004 -0.003 0.004 0.003 -0.007 -0.019 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.000 0.002 -0.010 -0.000 -0.000 0.000 0.001 0.001 -0.001 -0.005 -0.033 0.001 0.000 0.100 -0.011 -0.000 -0.011 0.001 -0.001 0.001 0.002 0.011 -0.011 0.020 -0.001 0.002 -0.011 0.113 -0.000 0.001 -0.012 -0.005 -0.001 0.004 -0.019 0.004 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.004 -0.000 0.000 -0.001 -0.005 -0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.012 0.003 -0.000 0.001 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.012 0.002 0.004 0.012 -0.007 0.000 0.001 0.002 0.004 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.019 0.001 -0.001 0.011 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.012 0.043 -0.005 0.014 -0.001 -0.005 -0.011 0.004 0.001 0.001 -0.001 0.012 0.012 0.010 -0.005 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289598 Edisp (eV): -5.04892 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78537.80360 78121.65976-84810.46983 -92.39591 717.30151 196.13150 Hartree 83190.08660 83300.63195-77341.11043 -84.23288 410.28814 161.88463 E(xc) -1467.86507 -1471.33404 -1472.39759 -0.19352 1.75423 0.30855 Local ************************157813.49282 182.19636 -1066.31276 -358.86386 n-local -843.95017 -842.83242 -849.28501 1.03211 3.50563 -0.29173 augment 202.08794 215.32520 218.47639 -0.38815 -4.12731 0.08466 Kinetic 5993.65037 6181.07662 6232.24739 -5.84840 -62.43329 2.23190 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42884 -6.90465 -6.02469 -0.00332 0.20787 0.02673 ------------------------------------------------------------------------------------- Total 1.86474 0.04291 -2.33230 0.16629 0.18401 1.51238 in kB 1.60965 0.03704 -2.01325 0.14354 0.15884 1.30549 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.687E+01 -.208E+01 0.143E+03 -.630E+01 0.202E+01 -.145E+03 -.753E+00 0.661E-01 0.114E+01 0.164E-03 -.540E-03 0.542E-02 0.687E+01 -.208E+01 0.143E+03 -.630E+01 0.202E+01 -.145E+03 -.753E+00 0.661E-01 0.114E+01 -.170E-03 0.869E-03 0.571E-02 0.256E+01 -.527E+01 -.272E+03 -.268E+01 0.525E+01 0.270E+03 0.809E-01 0.101E+00 0.185E+01 -.625E-04 0.127E-04 0.260E-02 0.256E+01 -.527E+01 -.272E+03 -.268E+01 0.525E+01 0.270E+03 0.809E-01 0.101E+00 0.185E+01 -.657E-04 0.281E-04 0.261E-02 0.877E+01 -.189E+02 -.277E+03 -.101E+02 0.197E+02 0.272E+03 0.117E+01 -.144E+01 0.524E+01 0.327E-04 0.223E-04 0.133E-01 0.980E+01 0.125E+02 0.100E+04 -.107E+02 -.135E+02 -.101E+04 0.779E+00 0.107E+01 0.554E+01 -.627E-03 -.173E-02 0.186E-01 0.877E+01 -.189E+02 -.277E+03 -.101E+02 0.197E+02 0.272E+03 0.117E+01 -.144E+01 0.524E+01 0.110E-03 0.202E-03 0.136E-01 0.980E+01 0.125E+02 0.100E+04 -.107E+02 -.135E+02 -.101E+04 0.779E+00 0.107E+01 0.554E+01 0.325E-03 -.844E-04 0.873E-02 -.163E+03 0.113E+03 -.314E+03 0.194E+03 -.135E+03 0.315E+03 -.310E+02 0.218E+02 -.828E+00 0.101E-03 0.464E-05 0.132E-01 0.199E+03 -.183E+03 0.111E+04 -.228E+03 0.216E+03 -.112E+04 0.293E+02 -.332E+02 0.140E+02 0.124E-02 -.242E-02 0.720E-02 -.163E+03 0.113E+03 -.314E+03 0.194E+03 -.135E+03 0.315E+03 -.310E+02 0.218E+02 -.828E+00 0.970E-04 0.358E-04 0.129E-01 0.199E+03 -.183E+03 0.111E+04 -.228E+03 0.216E+03 -.112E+04 0.293E+02 -.332E+02 0.140E+02 -.562E-02 0.794E-02 0.757E-02 0.162E+02 -.114E+03 -.728E+03 -.199E+02 0.132E+03 0.760E+03 0.366E+01 -.184E+02 -.313E+02 0.495E-04 -.347E-03 0.120E-01 -.283E+01 0.208E+03 0.128E+04 0.408E+01 -.244E+03 -.132E+04 -.132E+01 0.354E+02 0.396E+02 -.705E-04 -.805E-02 -.280E-02 0.162E+02 -.114E+03 -.728E+03 -.199E+02 0.132E+03 0.760E+03 0.366E+01 -.184E+02 -.313E+02 0.802E-04 -.223E-03 0.121E-01 -.283E+01 0.208E+03 0.128E+04 0.408E+01 -.244E+03 -.132E+04 -.132E+01 0.354E+02 0.396E+02 -.177E-03 0.237E-02 0.300E-02 -.295E+02 -.144E+03 0.193E+03 0.357E+02 0.169E+03 -.236E+03 -.617E+01 -.250E+02 0.429E+02 -.135E-03 -.249E-03 0.151E-01 0.659E+02 0.119E+03 0.554E+03 -.734E+02 -.134E+03 -.523E+03 0.755E+01 0.155E+02 -.302E+02 -.272E-02 -.568E-02 0.231E-01 -.295E+02 -.144E+03 0.193E+03 0.357E+02 0.169E+03 -.236E+03 -.617E+01 -.250E+02 0.429E+02 0.696E-04 0.510E-03 0.155E-01 0.659E+02 0.119E+03 0.554E+03 -.734E+02 -.134E+03 -.523E+03 0.755E+01 0.155E+02 -.302E+02 0.253E-03 0.140E-02 0.122E-01 0.192E+03 0.128E+03 -.249E+03 -.227E+03 -.155E+03 0.246E+03 0.351E+02 0.266E+02 0.372E+01 -.141E-04 -.182E-03 0.135E-01 -.265E+03 -.875E+02 0.998E+03 0.303E+03 0.104E+03 -.100E+04 -.382E+02 -.168E+02 0.246E+01 0.766E-02 0.411E-02 0.120E-01 0.192E+03 0.128E+03 -.249E+03 -.227E+03 -.155E+03 0.246E+03 0.351E+02 0.266E+02 0.372E+01 0.563E-04 -.194E-03 0.140E-01 -.265E+03 -.875E+02 0.998E+03 0.303E+03 0.104E+03 -.100E+04 -.382E+02 -.168E+02 0.246E+01 -.661E-03 -.937E-03 0.875E-02 -.145E+02 -.245E+02 0.217E+03 -.276E+01 0.304E+02 -.252E+03 0.172E+02 -.596E+01 0.351E+02 -.448E-03 -.486E-03 0.166E-01 0.272E+02 0.352E+02 0.593E+03 -.190E+02 -.452E+02 -.564E+03 -.823E+01 0.100E+02 -.289E+02 0.109E-02 -.351E-02 0.160E-01 -.145E+02 -.245E+02 0.217E+03 -.276E+01 0.304E+02 -.252E+03 0.172E+02 -.596E+01 0.351E+02 -.216E-04 0.105E-02 0.160E-01 0.272E+02 0.351E+02 0.593E+03 -.190E+02 -.452E+02 -.564E+03 -.823E+01 0.100E+02 -.289E+02 -.277E-02 0.368E-02 0.175E-01 -.371E+02 0.402E+02 0.424E+02 0.739E+02 -.556E+02 -.452E+02 -.368E+02 0.152E+02 0.263E+01 -.154E-03 0.569E-03 0.155E-01 0.453E+02 -.507E+02 0.755E+03 -.692E+02 0.580E+02 -.741E+03 0.241E+02 -.733E+01 -.147E+02 0.112E-02 0.674E-02 0.149E-01 -.371E+02 0.402E+02 0.424E+02 0.739E+02 -.556E+02 -.452E+02 -.368E+02 0.152E+02 0.263E+01 0.204E-03 -.571E-03 0.156E-01 0.453E+02 -.507E+02 0.755E+03 -.692E+02 0.580E+02 -.741E+03 0.241E+02 -.733E+01 -.147E+02 -.172E-02 -.328E-02 0.144E-01 0.504E+02 -.113E+02 0.202E+03 -.728E+02 0.274E+02 -.175E+03 0.223E+02 -.161E+02 -.282E+02 0.173E-03 -.175E-04 0.153E-01 -.390E+02 -.189E+01 0.490E+03 0.232E+02 -.128E+02 -.463E+03 0.156E+02 0.145E+02 -.274E+02 0.291E-02 -.894E-03 0.193E-01 0.504E+02 -.113E+02 0.202E+03 -.728E+02 0.274E+02 -.175E+03 0.223E+02 -.161E+02 -.282E+02 -.146E-03 0.864E-03 0.197E-01 -.390E+02 -.189E+01 0.490E+03 0.232E+02 -.128E+02 -.463E+03 0.156E+02 0.145E+02 -.274E+02 0.877E-04 0.387E-03 0.146E-01 0.196E+02 0.150E+02 -.759E+03 -.311E+02 -.150E+02 0.786E+03 0.116E+02 0.561E-01 -.266E+02 0.201E-03 0.895E-04 0.101E-01 -.385E+02 -.280E+01 -.100E+04 0.200E+02 0.282E+02 0.981E+03 0.186E+02 -.253E+02 0.222E+02 0.187E-02 -.601E-03 0.630E-02 0.196E+02 0.150E+02 -.759E+03 -.311E+02 -.150E+02 0.786E+03 0.116E+02 0.561E-01 -.266E+02 0.213E-03 0.154E-03 0.101E-01 -.385E+02 -.280E+01 -.100E+04 0.200E+02 0.282E+02 0.981E+03 0.186E+02 -.253E+02 0.222E+02 0.187E-02 -.589E-03 0.632E-02 0.759E+00 -.150E+02 -.824E+03 0.953E+01 0.397E+01 0.854E+03 -.103E+02 0.108E+02 -.303E+02 -.430E-03 0.934E-04 0.977E-02 -.127E+02 0.674E+01 -.104E+04 0.484E+02 0.287E+01 0.104E+04 -.358E+02 -.964E+01 -.708E+01 -.184E-02 0.556E-03 0.646E-02 0.759E+00 -.150E+02 -.824E+03 0.953E+01 0.397E+01 0.854E+03 -.103E+02 0.108E+02 -.303E+02 -.414E-03 0.410E-04 0.980E-02 -.127E+02 0.674E+01 -.104E+04 0.484E+02 0.287E+01 0.104E+04 -.358E+02 -.964E+01 -.708E+01 -.183E-02 0.549E-03 0.644E-02 0.129E+02 -.600E+02 -.106E+04 -.156E+02 0.806E+02 0.103E+04 0.268E+01 -.205E+02 0.378E+02 -.974E-03 0.105E-05 0.274E-02 -.121E+02 0.405E+01 -.497E+03 0.150E+02 -.341E+01 0.526E+03 -.292E+01 -.633E+00 -.291E+02 -.630E-06 0.123E-03 0.120E-01 0.129E+02 -.600E+02 -.106E+04 -.156E+02 0.806E+02 0.103E+04 0.268E+01 -.205E+02 0.378E+02 -.970E-03 -.109E-04 0.274E-02 -.121E+02 0.405E+01 -.497E+03 0.150E+02 -.341E+01 0.526E+03 -.292E+01 -.633E+00 -.291E+02 0.311E-04 0.660E-04 0.117E-01 0.264E+01 -.297E+02 -.483E+02 -.431E+01 0.339E+02 0.553E+02 0.168E+01 -.420E+01 -.691E+01 -.447E-04 -.364E-04 0.260E-02 0.205E+01 0.201E+02 0.184E+03 0.355E-01 -.233E+02 -.190E+03 -.206E+01 0.318E+01 0.583E+01 0.122E-03 -.522E-03 0.237E-02 0.264E+01 -.297E+02 -.483E+02 -.431E+01 0.339E+02 0.553E+02 0.168E+01 -.420E+01 -.691E+01 -.189E-04 0.763E-04 0.250E-02 0.206E+01 0.201E+02 0.184E+03 0.355E-01 -.233E+02 -.190E+03 -.206E+01 0.318E+01 0.583E+01 -.139E-02 0.129E-02 0.328E-02 -.572E+02 0.296E+02 0.212E+02 0.639E+02 -.343E+02 -.201E+02 -.667E+01 0.473E+01 -.105E+01 -.343E-04 -.151E-03 0.274E-02 0.415E+02 -.204E+02 0.123E+03 -.467E+02 0.252E+02 -.124E+03 0.527E+01 -.477E+01 0.152E+01 0.200E-03 -.983E-03 0.307E-02 -.572E+02 0.296E+02 0.212E+02 0.639E+02 -.343E+02 -.201E+02 -.667E+01 0.473E+01 -.105E+01 0.649E-04 0.112E-03 0.269E-02 0.415E+02 -.204E+02 0.123E+03 -.467E+02 0.252E+02 -.124E+03 0.527E+01 -.477E+01 0.152E+01 -.145E-03 0.484E-03 0.240E-02 0.490E+02 0.327E+02 0.247E+02 -.557E+02 -.366E+02 -.256E+02 0.679E+01 0.414E+01 0.824E+00 0.140E-04 0.120E-03 0.262E-02 -.307E+02 -.271E+02 0.125E+03 0.363E+02 0.309E+02 -.125E+03 -.572E+01 -.391E+01 0.927E-01 0.279E-03 0.691E-03 0.217E-02 0.490E+02 0.327E+02 0.247E+02 -.557E+02 -.366E+02 -.256E+02 0.679E+01 0.414E+01 0.824E+00 0.595E-04 -.764E-04 0.261E-02 -.307E+02 -.271E+02 0.125E+03 0.363E+02 0.309E+02 -.125E+03 -.572E+01 -.391E+01 0.927E-01 -.592E-03 -.758E-03 0.285E-02 0.230E+02 -.518E+02 -.174E+02 -.250E+02 0.593E+02 0.200E+02 0.192E+01 -.750E+01 -.255E+01 0.145E-04 -.245E-04 0.246E-02 -.151E+02 0.262E+02 0.196E+03 0.161E+02 -.319E+02 -.201E+03 -.112E+01 0.569E+01 0.515E+01 0.575E-03 0.206E-02 0.222E-02 0.230E+02 -.518E+02 -.174E+02 -.250E+02 0.593E+02 0.200E+02 0.192E+01 -.750E+01 -.255E+01 0.582E-04 -.144E-03 0.257E-02 -.151E+02 0.262E+02 0.196E+03 0.161E+02 -.319E+02 -.201E+03 -.112E+01 0.569E+01 0.515E+01 -.277E-03 -.513E-03 0.201E-02 -.655E+02 0.469E+01 0.537E+02 0.738E+02 -.559E+01 -.547E+02 -.801E+01 0.922E+00 0.104E+01 -.115E-03 -.140E-04 0.255E-02 0.244E+01 -.396E+01 0.155E+03 -.551E+01 0.460E+01 -.160E+03 0.315E+01 -.664E+00 0.506E+01 0.128E-02 -.294E-03 0.392E-02 -.655E+02 0.469E+01 0.537E+02 0.738E+02 -.559E+01 -.547E+02 -.801E+01 0.922E+00 0.104E+01 -.629E-05 0.113E-03 0.333E-02 0.244E+01 -.396E+01 0.155E+03 -.551E+01 0.460E+01 -.160E+03 0.315E+01 -.664E+00 0.506E+01 0.491E-04 -.607E-05 0.229E-02 0.303E+02 0.332E+02 0.950E+02 -.327E+02 -.375E+02 -.996E+02 0.248E+01 0.426E+01 0.480E+01 0.609E-04 0.876E-04 0.253E-02 -.649E+02 -.387E+02 0.109E+03 0.721E+02 0.430E+02 -.110E+03 -.704E+01 -.409E+01 0.134E+01 0.121E-03 -.141E-04 0.298E-02 0.303E+02 0.332E+02 0.950E+02 -.327E+02 -.375E+02 -.996E+02 0.248E+01 0.426E+01 0.480E+01 -.135E-03 -.237E-05 0.370E-02 -.649E+02 -.387E+02 0.109E+03 0.721E+02 0.430E+02 -.110E+03 -.704E+01 -.409E+01 0.134E+01 -.678E-04 -.102E-03 0.244E-02 0.142E+02 -.173E+02 -.621E+02 -.155E+02 0.212E+02 0.578E+02 0.140E+01 -.393E+01 0.435E+01 -.590E-05 0.147E-05 0.190E-02 0.260E+02 0.685E+02 -.216E+03 -.295E+02 -.754E+02 0.220E+03 0.342E+01 0.672E+01 -.378E+01 0.245E-03 0.180E-03 0.241E-03 0.142E+02 -.173E+02 -.621E+02 -.155E+02 0.212E+02 0.578E+02 0.140E+01 -.393E+01 0.435E+01 -.494E-05 0.154E-04 0.188E-02 0.260E+02 0.685E+02 -.216E+03 -.295E+02 -.754E+02 0.220E+03 0.342E+01 0.672E+01 -.378E+01 0.245E-03 0.181E-03 0.243E-03 -.362E+02 0.206E+02 -.885E+02 0.412E+02 -.240E+02 0.862E+02 -.503E+01 0.346E+01 0.243E+01 0.282E-04 -.109E-04 0.179E-02 -.838E+02 -.340E+01 -.190E+03 0.922E+02 0.353E+01 0.192E+03 -.823E+01 -.887E-01 -.159E+01 -.200E-03 -.384E-04 0.530E-03 -.362E+02 0.206E+02 -.885E+02 0.412E+02 -.240E+02 0.862E+02 -.503E+01 0.346E+01 0.243E+01 0.338E-04 0.411E-05 0.179E-02 -.838E+02 -.340E+01 -.190E+03 0.922E+02 0.353E+01 0.192E+03 -.823E+01 -.887E-01 -.159E+01 -.200E-03 -.370E-04 0.532E-03 0.333E+02 0.133E+02 -.102E+03 -.381E+02 -.162E+02 0.991E+02 0.487E+01 0.302E+01 0.267E+01 -.159E-04 -.612E-05 0.175E-02 0.744E+02 -.246E+02 -.207E+03 -.816E+02 0.269E+02 0.210E+03 0.721E+01 -.232E+01 -.302E+01 0.167E-03 0.338E-05 0.470E-03 0.333E+02 0.133E+02 -.102E+03 -.381E+02 -.162E+02 0.991E+02 0.487E+01 0.302E+01 0.267E+01 -.134E-04 -.187E-04 0.176E-02 0.744E+02 -.246E+02 -.207E+03 -.816E+02 0.269E+02 0.210E+03 0.721E+01 -.232E+01 -.302E+01 0.167E-03 0.252E-05 0.468E-03 -.700E+01 -.579E+02 -.786E+02 0.803E+01 0.652E+02 0.739E+02 -.103E+01 -.702E+01 0.438E+01 -.133E-04 -.588E-04 0.173E-02 0.493E+01 0.468E+02 -.126E+03 -.636E+01 -.524E+02 0.122E+03 0.140E+01 0.560E+01 0.402E+01 -.574E-04 0.120E-03 0.128E-02 -.700E+01 -.579E+02 -.786E+02 0.803E+01 0.652E+02 0.739E+02 -.103E+01 -.702E+01 0.438E+01 -.999E-05 -.675E-04 0.174E-02 0.493E+01 0.468E+02 -.126E+03 -.636E+01 -.524E+02 0.122E+03 0.140E+01 0.560E+01 0.402E+01 -.563E-04 0.120E-03 0.128E-02 0.672E+02 0.184E+02 -.229E+03 -.734E+02 -.206E+02 0.233E+03 0.635E+01 0.219E+01 -.457E+01 0.273E-03 0.124E-03 -.670E-03 0.356E+02 0.565E+01 -.230E+02 -.418E+02 -.653E+01 0.192E+02 0.642E+01 0.936E+00 0.388E+01 -.343E-04 0.184E-04 0.213E-02 0.672E+02 0.184E+02 -.229E+03 -.734E+02 -.206E+02 0.233E+03 0.635E+01 0.219E+01 -.457E+01 0.274E-03 0.123E-03 -.670E-03 0.356E+02 0.565E+01 -.230E+02 -.418E+02 -.653E+01 0.192E+02 0.642E+01 0.936E+00 0.388E+01 -.246E-04 0.857E-05 0.207E-02 -.704E+02 0.898E+01 -.225E+03 0.773E+02 -.105E+02 0.229E+03 -.701E+01 0.151E+01 -.400E+01 -.421E-03 0.869E-04 -.541E-03 -.322E+02 0.469E+01 -.148E+02 0.380E+02 -.544E+01 0.102E+02 -.586E+01 0.751E+00 0.460E+01 0.149E-04 -.387E-05 0.212E-02 -.704E+02 0.898E+01 -.225E+03 0.773E+02 -.105E+02 0.229E+03 -.701E+01 0.151E+01 -.400E+01 -.422E-03 0.875E-04 -.541E-03 -.322E+02 0.469E+01 -.148E+02 0.380E+02 -.544E+01 0.102E+02 -.586E+01 0.751E+00 0.460E+01 0.130E-04 0.803E-05 0.218E-02 ----------------------------------------------------------------------------------------------- -.256E+02 0.413E+02 0.312E+02 -.185E-12 0.427E-12 -.196E-11 0.256E+02 -.413E+02 -.319E+02 -.198E-02 0.412E-02 0.630E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08951 -0.07942 15.19826 -0.170305 0.001192 0.045335 3.51572 4.87087 15.19826 -0.170305 0.001192 0.045335 6.78926 9.06065 21.07354 -0.046626 0.066529 0.052435 3.18403 4.11036 21.07354 -0.046626 0.066529 0.052435 3.20090 8.11967 18.51838 -0.192024 -0.642051 0.104868 3.95090 1.80403 12.48223 -0.148173 0.089618 -0.352594 6.80614 3.16937 18.51838 -0.192024 -0.642051 0.104868 0.34566 6.75432 12.48223 -0.148173 0.089618 -0.352594 0.79472 2.26520 18.71719 0.032628 0.081393 0.058707 6.57759 7.83766 12.25185 -0.062966 -0.013254 0.031973 4.39995 7.21550 18.71719 0.032628 0.081393 0.058707 2.97236 2.88736 12.25185 -0.062966 -0.013254 0.031973 3.09277 8.98507 19.76696 0.008264 0.016683 0.123188 3.97991 0.81599 11.42289 -0.077366 -0.086546 0.056105 6.69801 4.03478 19.76696 0.008264 0.016683 0.123188 0.37467 5.76628 11.42289 -0.077366 -0.086546 0.056105 3.39869 8.90106 17.31897 0.015043 0.395177 -0.219522 3.59314 1.13017 13.83138 0.030926 -0.102852 0.253972 7.00392 3.95077 17.31897 0.015043 0.395177 -0.219522 -0.01210 6.08046 13.83138 0.030926 -0.102852 0.253972 1.98964 7.26248 18.47263 0.050865 0.096145 0.239089 5.30932 2.40877 12.69734 0.209935 0.146041 0.022424 5.59487 2.31219 18.47263 0.050865 0.096145 0.239089 1.70409 7.35906 12.69734 0.209935 0.146041 0.022424 1.47445 0.79358 16.35367 -0.041896 -0.045282 -0.018918 5.41801 9.05694 14.26237 -0.058400 -0.030376 0.036737 5.07969 5.74388 16.35367 -0.041896 -0.045282 -0.018918 1.81278 4.10664 14.26237 -0.058400 -0.030376 0.036737 2.37597 4.93559 17.02425 -0.037128 -0.219265 -0.122510 4.92030 4.83402 13.80800 0.194456 -0.007619 -0.320053 5.98121 -0.01470 17.02425 -0.037128 -0.219265 -0.122510 1.31507 9.78431 13.80800 0.194456 -0.007619 -0.320053 0.40957 7.82122 15.80333 -0.144341 -0.026166 -0.243642 6.63999 1.96268 14.83035 -0.170604 -0.193161 -0.110291 4.01481 2.87093 15.80333 -0.144341 -0.026166 -0.243642 3.03475 6.91298 14.83035 -0.170604 -0.193161 -0.110291 1.04194 0.48919 20.49739 0.069403 -0.017805 -0.094893 1.04665 8.00046 22.16340 0.080782 0.029662 0.242020 4.64718 5.43949 20.49739 0.069403 -0.017805 -0.094893 4.65189 3.05017 22.16340 0.080782 0.029662 0.242020 1.50102 5.23318 20.78939 0.026374 -0.246719 0.044218 1.98348 2.55085 21.99892 -0.156190 -0.021452 -0.026635 5.10626 0.28289 20.78939 0.026374 -0.246719 0.044218 5.58871 7.50115 21.99892 -0.156190 -0.021452 -0.026635 3.14348 5.28661 23.05183 -0.074652 0.056813 -0.108722 3.25388 2.89710 19.49349 -0.095219 0.013254 -0.177246 6.74872 0.33631 23.05183 -0.074652 0.056813 -0.108722 6.85911 7.84739 19.49349 -0.095219 0.013254 -0.177246 1.29355 1.27237 17.18327 -0.016098 0.058290 0.035631 5.71657 8.60254 13.40690 0.048426 0.045170 0.043085 4.89879 6.22266 17.18327 -0.016098 0.058290 0.035631 2.11134 3.65225 13.40690 0.048426 0.045170 0.043085 2.26496 0.23765 16.50632 -0.021123 -0.006215 0.039978 4.69780 9.71908 14.03621 0.145119 -0.001228 -0.032011 5.87020 5.18794 16.50632 -0.021123 -0.006215 0.039978 1.09257 4.76878 14.03621 0.145119 -0.001228 -0.032011 1.52702 4.44355 16.93122 0.116609 0.178371 -0.057815 5.76007 5.39280 13.79074 -0.107288 -0.067945 0.050421 5.13226 9.39385 16.93122 0.116609 0.178371 -0.057815 2.15483 0.44251 13.79074 -0.107288 -0.067945 0.050421 2.12397 5.83208 17.32841 -0.059387 0.055413 0.032442 5.07439 4.10513 13.15418 -0.158357 -0.049240 0.108874 5.72920 0.88178 17.32841 -0.059387 0.055413 0.032442 1.46916 9.05542 13.15418 -0.158357 -0.049240 0.108874 1.37477 7.70649 15.66840 0.234458 0.041978 0.043360 6.10234 2.08743 13.95295 0.074338 -0.045796 0.042055 4.98000 2.75620 15.66840 0.234458 0.041978 0.043360 2.49710 7.03773 13.95295 0.074338 -0.045796 0.042055 0.06361 7.19443 15.08133 0.047423 -0.006957 0.175948 0.26153 2.44804 14.66051 0.096189 0.172857 0.104315 3.66885 2.24414 15.08133 0.047423 -0.006957 0.175948 3.86677 7.39833 14.66051 0.096189 0.172857 0.104315 0.81593 1.16428 19.74776 -0.007674 -0.061817 0.056319 0.67588 7.22151 22.61228 -0.103813 -0.205519 -0.052844 4.42117 6.11457 19.74776 -0.007674 -0.061817 0.056319 4.28112 2.27122 22.61228 -0.103813 -0.205519 -0.052844 1.82165 9.85316 20.11261 -0.039274 0.033358 0.142976 1.99851 7.99772 22.35937 0.159749 0.052592 -0.242294 5.42689 4.90286 20.11261 -0.039274 0.033358 0.142976 5.60375 3.04743 22.35937 0.159749 0.052592 -0.242294 0.71447 4.75102 20.34071 0.108440 0.093136 -0.020871 1.11355 2.82064 22.35203 0.090797 0.015090 0.040448 4.31970 -0.19928 20.34071 0.108440 0.093136 -0.020871 4.71879 7.77094 22.35203 0.090797 0.015090 0.040448 1.61921 6.05100 20.27105 0.007323 0.241248 -0.299308 1.75786 1.75042 21.42157 0.006044 0.075352 0.037505 5.22444 1.10070 20.27105 0.007323 0.241248 -0.299308 5.36309 6.70072 21.42157 0.006044 0.075352 0.037505 2.39593 5.01136 23.62193 0.157809 0.036899 0.018965 2.41138 2.77346 18.97605 0.134120 0.057670 0.066590 6.00117 0.06107 23.62193 0.157809 0.036899 0.018965 6.01661 7.72375 18.97605 0.134120 0.057670 0.066590 0.35734 0.14475 23.55135 -0.115825 -0.063852 0.045695 0.42716 7.74994 18.87534 -0.040792 0.011184 0.104491 3.96257 5.09505 23.55135 -0.115825 -0.063852 0.045695 4.03240 2.79965 18.87534 -0.040792 0.011184 0.104491 ----------------------------------------------------------------------------------- total drift: 0.000758 0.000666 -0.001436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7501945283 eV energy without entropy= -502.7118698353 energy(sigma->0) = -502.73103218 d Force = 0.2744255E-01[ 0.117E-02, 0.537E-01] d Energy = 0.2732371E-01 0.119E-03 d Force = 0.2100306E+01[ 0.267E+01, 0.153E+01] d Ewald = 0.2098641E+01 0.166E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2031972E-01 (-0.8682956E+00) number of electron 320.0000001 magnetization augmentation part 24.3020543 magnetization free energy = -0.497721592599E+03 energy without entropy= -0.497689332755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8890877E-01 (-0.1786583E-01) number of electron 320.0000000 magnetization augmentation part 24.0581217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1000 0.1000 free energy = -0.497810501369E+03 energy without entropy= -0.497751958158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7160673E-01 (-0.2436500E-01) number of electron 320.0000001 magnetization augmentation part 24.3178031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5031 0.9338 0.0724 free energy = -0.497738894642E+03 energy without entropy= -0.497714671699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2704343E-02 (-0.5421433E-03) number of electron 320.0000001 magnetization augmentation part 24.3054793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 0.0728 0.8927 0.8927 free energy = -0.497736190298E+03 energy without entropy= -0.497705735151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.7219942E-02 (-0.4789979E-02) number of electron 320.0000001 magnetization augmentation part 24.2817944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 1.7369 1.0282 0.0729 0.1080 free energy = -0.497743410240E+03 energy without entropy= -0.497707812584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8509867E-02 (-0.1922695E-02) number of electron 320.0000001 magnetization augmentation part 24.2858164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 2.2594 0.9244 0.9244 0.0729 0.1072 free energy = -0.497734900373E+03 energy without entropy= -0.497695563327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7334198E-04 (-0.5129882E-04) number of electron 320.0000001 magnetization augmentation part 24.2834012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 2.3338 1.1017 1.1017 0.8376 0.0729 0.1071 free energy = -0.497734973715E+03 energy without entropy= -0.497694833321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5961288E-04 (-0.8139803E-05) number of electron 320.0000001 magnetization augmentation part 24.2877349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 2.3077 1.3152 1.3152 0.8624 0.8624 0.0729 0.1071 free energy = -0.497734914102E+03 energy without entropy= -0.497696411152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2361419E-05 (-0.1616312E-05) number of electron 320.0000001 magnetization augmentation part 24.2877349 magnetization free energy = -0.497734911741E+03 energy without entropy= -0.497696802394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3851 2 -41.3851 3 -44.5745 4 -44.5745 5 -99.5116 6 -96.1788 7 -99.5115 8 -96.1786 9 -79.3658 10 -75.9081 11 -79.3658 12 -75.9083 13 -79.4727 14 -75.6241 15 -79.4727 16 -75.6238 17 -78.8760 18 -76.3307 19 -78.8760 20 -76.3305 21 -79.0701 22 -76.1648 23 -79.0700 24 -76.1645 25 -78.1960 26 -77.0196 27 -78.1960 28 -77.0196 29 -78.2985 30 -76.5707 31 -78.2985 32 -76.5706 33 -77.3653 34 -77.3318 35 -77.3652 36 -77.3319 37 -80.1909 38 -81.5542 39 -80.1909 40 -81.5542 41 -80.2327 42 -80.9639 43 -80.2327 44 -80.9639 45 -81.5439 46 -79.6482 47 -81.5439 48 -79.6482 49 -42.1337 50 -39.8763 51 -42.1338 52 -39.8762 53 -41.9077 54 -40.1923 55 -41.9077 56 -40.1922 57 -41.9348 58 -39.6781 59 -41.9348 60 -39.6781 61 -42.0389 62 -39.9604 63 -42.0389 64 -39.9604 65 -41.1591 66 -39.7977 67 -41.1589 68 -39.7978 69 -40.3072 70 -41.1503 71 -40.3070 72 -41.1504 73 -42.8663 74 -45.2376 75 -42.8663 76 -45.2376 77 -43.1082 78 -45.3796 79 -43.1082 80 -45.3795 81 -42.9340 82 -44.9691 83 -42.9340 84 -44.9691 85 -43.9750 86 -43.8013 87 -43.9750 88 -43.8013 89 -45.3350 90 -42.9326 91 -45.3350 92 -42.9327 93 -45.2593 94 -42.7635 95 -45.2593 96 -42.7635 E-fermi : -2.0344 XC(G=0): -4.4007 alpha+bet : -3.1374 Fermi energy: -2.0343741471 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9478 2.00000 3 -26.3157 2.00000 4 -26.2745 2.00000 5 -26.1385 2.00000 6 -26.1035 2.00000 7 -25.5950 2.00000 8 -25.5895 2.00000 9 -24.9491 2.00000 10 -24.8743 2.00000 11 -24.7131 2.00000 12 -24.7063 2.00000 13 -24.6963 2.00000 14 -24.6915 2.00000 15 -24.2541 2.00000 16 -24.2441 2.00000 17 -23.8738 2.00000 18 -23.8539 2.00000 19 -23.7170 2.00000 20 -23.7000 2.00000 21 -23.6575 2.00000 22 -23.5767 2.00000 23 -23.0369 2.00000 24 -22.9799 2.00000 25 -22.9067 2.00000 26 -22.8960 2.00000 27 -22.1341 2.00000 28 -22.1188 2.00000 29 -21.8560 2.00000 30 -21.8520 2.00000 31 -21.5966 2.00000 32 -21.5127 2.00000 33 -21.2902 2.00000 34 -21.1972 2.00000 35 -20.5062 2.00000 36 -20.5039 2.00000 37 -20.4863 2.00000 38 -20.4562 2.00000 39 -20.4081 2.00000 40 -20.2870 2.00000 41 -14.3902 2.00000 42 -14.1588 2.00000 43 -14.0968 2.00000 44 -14.0467 2.00000 45 -14.0389 2.00000 46 -13.9377 2.00000 47 -13.3000 2.00000 48 -13.2931 2.00000 49 -13.0909 2.00000 50 -12.8854 2.00000 51 -12.7590 2.00000 52 -12.5133 2.00000 53 -12.3710 2.00000 54 -12.2328 2.00000 55 -11.7011 2.00000 56 -11.5233 2.00000 57 -11.3901 2.00000 58 -11.3741 2.00000 59 -11.2212 2.00000 60 -11.1652 2.00000 61 -11.0495 2.00000 62 -11.0077 2.00000 63 -10.8715 2.00000 64 -10.8653 2.00000 65 -10.7549 2.00000 66 -10.6052 2.00000 67 -10.5998 2.00000 68 -10.5411 2.00000 69 -10.4293 2.00000 70 -10.3535 2.00000 71 -10.1422 2.00000 72 -10.1275 2.00000 73 -9.9908 2.00000 74 -9.9631 2.00000 75 -9.9276 2.00000 76 -9.8475 2.00000 77 -9.6363 2.00000 78 -9.5844 2.00000 79 -9.5715 2.00000 80 -9.4450 2.00000 81 -9.4334 2.00000 82 -9.3925 2.00000 83 -9.2936 2.00000 84 -9.2395 2.00000 85 -9.0563 2.00000 86 -8.7092 2.00000 87 -8.6484 2.00000 88 -8.6398 2.00000 89 -8.3904 2.00000 90 -8.3709 2.00000 91 -8.2268 2.00000 92 -8.1973 2.00000 93 -8.1399 2.00000 94 -8.1303 2.00000 95 -8.1033 2.00000 96 -8.0175 2.00000 97 -7.9167 2.00000 98 -7.8143 2.00000 99 -7.8127 2.00000 100 -7.8032 2.00000 101 -7.7152 2.00000 102 -7.6436 2.00000 103 -7.6314 2.00000 104 -7.5778 2.00000 105 -7.5671 2.00000 106 -7.4975 2.00000 107 -7.4957 2.00000 108 -7.3690 2.00000 109 -7.2984 2.00000 110 -7.2429 2.00000 111 -7.2407 2.00000 112 -7.1962 2.00000 113 -7.1107 2.00000 114 -7.1087 2.00000 115 -6.9874 2.00000 116 -6.9299 2.00000 117 -6.7719 2.00000 118 -6.7098 2.00000 119 -6.6681 2.00000 120 -6.6666 2.00000 121 -6.6119 2.00000 122 -6.5817 2.00000 123 -6.5326 2.00000 124 -6.4633 2.00000 125 -6.2724 2.00000 126 -6.0605 2.00000 127 -5.6957 2.00000 128 -5.6572 2.00000 129 -5.5466 2.00000 130 -5.5046 2.00000 131 -5.4449 2.00000 132 -5.4282 2.00000 133 -5.2903 2.00000 134 -5.2060 2.00000 135 -5.1471 2.00000 136 -5.1121 2.00000 137 -4.8743 2.00000 138 -4.8251 2.00000 139 -4.8044 2.00000 140 -4.6152 2.00000 141 -4.5866 2.00000 142 -4.4994 2.00000 143 -4.4371 2.00000 144 -4.3729 2.00000 145 -4.2786 2.00000 146 -4.1381 2.00000 147 -4.0873 2.00000 148 -4.0153 2.00000 149 -3.9571 2.00000 150 -3.9537 2.00000 151 -3.8820 2.00000 152 -3.8685 2.00000 153 -3.4927 2.00000 154 -3.4201 2.00000 155 -2.5866 2.00000 156 -2.5055 2.00000 157 -2.3870 2.00000 158 -2.3233 2.00000 159 -2.2612 2.00000 160 -2.0858 1.85446 161 -2.0578 1.49223 162 -1.1454 0.00000 163 -0.8072 0.00000 164 -0.2230 0.00000 165 0.4091 0.00000 166 0.7066 0.00000 167 0.8514 0.00000 168 1.2058 0.00000 169 1.3336 0.00000 170 1.5431 0.00000 171 1.6463 0.00000 172 1.9634 0.00000 173 2.2281 0.00000 174 2.4014 0.00000 175 2.4239 0.00000 176 2.4910 0.00000 177 2.6219 0.00000 178 2.8919 0.00000 179 2.9290 0.00000 180 3.0538 0.00000 181 3.0541 0.00000 182 3.0987 0.00000 183 3.2018 0.00000 184 3.3268 0.00000 185 3.4729 0.00000 186 3.6621 0.00000 187 3.6764 0.00000 188 3.7911 0.00000 189 3.8376 0.00000 190 3.8592 0.00000 191 3.9335 0.00000 192 4.0571 0.00000 193 4.1000 0.00000 194 4.1339 0.00000 195 4.1616 0.00000 196 4.2866 0.00000 197 4.3324 0.00000 198 4.3777 0.00000 199 4.4312 0.00000 200 4.4849 0.00000 201 4.5803 0.00000 202 4.6103 0.00000 203 4.7060 0.00000 204 4.8771 0.00000 205 4.9353 0.00000 206 4.9898 0.00000 207 4.9964 0.00000 208 5.1800 0.00000 209 5.1848 0.00000 210 5.2170 0.00000 211 5.3081 0.00000 212 5.3253 0.00000 213 5.4076 0.00000 214 5.5404 0.00000 215 5.5760 0.00000 216 5.5771 0.00000 217 5.6350 0.00000 218 5.6381 0.00000 219 5.7270 0.00000 220 5.7545 0.00000 221 5.7787 0.00000 222 5.8421 0.00000 223 5.9857 0.00000 224 6.0260 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.9566 2.00000 2 -27.9493 2.00000 3 -26.3052 2.00000 4 -26.2846 2.00000 5 -26.1292 2.00000 6 -26.1116 2.00000 7 -25.5952 2.00000 8 -25.5925 2.00000 9 -24.9132 2.00000 10 -24.8713 2.00000 11 -24.7426 2.00000 12 -24.7360 2.00000 13 -24.7022 2.00000 14 -24.6948 2.00000 15 -24.2961 2.00000 16 -24.2928 2.00000 17 -23.8623 2.00000 18 -23.8536 2.00000 19 -23.7036 2.00000 20 -23.6940 2.00000 21 -23.5763 2.00000 22 -23.5426 2.00000 23 -23.0433 2.00000 24 -23.0177 2.00000 25 -22.8869 2.00000 26 -22.8777 2.00000 27 -22.1278 2.00000 28 -22.1196 2.00000 29 -21.8735 2.00000 30 -21.8706 2.00000 31 -21.5621 2.00000 32 -21.5170 2.00000 33 -21.2656 2.00000 34 -21.2235 2.00000 35 -20.5157 2.00000 36 -20.5095 2.00000 37 -20.4770 2.00000 38 -20.4671 2.00000 39 -20.3685 2.00000 40 -20.3089 2.00000 41 -14.3862 2.00000 42 -14.2239 2.00000 43 -14.1178 2.00000 44 -14.1020 2.00000 45 -14.0359 2.00000 46 -14.0280 2.00000 47 -13.3138 2.00000 48 -13.3095 2.00000 49 -13.0649 2.00000 50 -12.9479 2.00000 51 -12.7281 2.00000 52 -12.6162 2.00000 53 -12.3475 2.00000 54 -12.0478 2.00000 55 -11.6656 2.00000 56 -11.5671 2.00000 57 -11.4433 2.00000 58 -11.4244 2.00000 59 -11.1720 2.00000 60 -11.0493 2.00000 61 -10.9318 2.00000 62 -10.9112 2.00000 63 -10.8281 2.00000 64 -10.7247 2.00000 65 -10.7076 2.00000 66 -10.6988 2.00000 67 -10.6103 2.00000 68 -10.5383 2.00000 69 -10.4182 2.00000 70 -10.3906 2.00000 71 -10.1958 2.00000 72 -10.1303 2.00000 73 -9.9250 2.00000 74 -9.9204 2.00000 75 -9.8673 2.00000 76 -9.7653 2.00000 77 -9.7069 2.00000 78 -9.6572 2.00000 79 -9.5571 2.00000 80 -9.4760 2.00000 81 -9.4297 2.00000 82 -9.3671 2.00000 83 -9.2445 2.00000 84 -9.2355 2.00000 85 -9.0625 2.00000 86 -8.8222 2.00000 87 -8.6814 2.00000 88 -8.6524 2.00000 89 -8.4155 2.00000 90 -8.3800 2.00000 91 -8.2385 2.00000 92 -8.1477 2.00000 93 -8.1369 2.00000 94 -8.1228 2.00000 95 -8.0589 2.00000 96 -8.0306 2.00000 97 -7.9915 2.00000 98 -7.9088 2.00000 99 -7.8375 2.00000 100 -7.8083 2.00000 101 -7.7054 2.00000 102 -7.6262 2.00000 103 -7.6235 2.00000 104 -7.5927 2.00000 105 -7.5838 2.00000 106 -7.5301 2.00000 107 -7.4277 2.00000 108 -7.3826 2.00000 109 -7.3209 2.00000 110 -7.2548 2.00000 111 -7.2144 2.00000 112 -7.1973 2.00000 113 -7.1549 2.00000 114 -7.1059 2.00000 115 -6.9844 2.00000 116 -6.9622 2.00000 117 -6.7522 2.00000 118 -6.7373 2.00000 119 -6.6368 2.00000 120 -6.6245 2.00000 121 -6.6138 2.00000 122 -6.5804 2.00000 123 -6.4811 2.00000 124 -6.4492 2.00000 125 -6.2216 2.00000 126 -6.0920 2.00000 127 -5.7995 2.00000 128 -5.7866 2.00000 129 -5.6009 2.00000 130 -5.5804 2.00000 131 -5.4583 2.00000 132 -5.4352 2.00000 133 -5.2958 2.00000 134 -5.2302 2.00000 135 -5.0902 2.00000 136 -5.0787 2.00000 137 -4.9003 2.00000 138 -4.8865 2.00000 139 -4.7668 2.00000 140 -4.7088 2.00000 141 -4.5539 2.00000 142 -4.4958 2.00000 143 -4.3845 2.00000 144 -4.3671 2.00000 145 -4.2406 2.00000 146 -4.1645 2.00000 147 -4.0792 2.00000 148 -4.0460 2.00000 149 -3.9473 2.00000 150 -3.9310 2.00000 151 -3.8895 2.00000 152 -3.8774 2.00000 153 -3.4748 2.00000 154 -3.4357 2.00000 155 -2.5630 2.00000 156 -2.5232 2.00000 157 -2.3021 2.00000 158 -2.2721 2.00000 159 -2.0846 1.84468 160 -2.0702 1.68893 161 -1.9993 0.32104 162 -1.1230 0.00000 163 -0.7119 0.00000 164 -0.2243 0.00000 165 -0.1200 0.00000 166 0.4897 0.00000 167 0.6184 0.00000 168 1.1818 0.00000 169 1.4243 0.00000 170 1.7103 0.00000 171 1.9327 0.00000 172 1.9911 0.00000 173 2.3223 0.00000 174 2.4538 0.00000 175 2.5333 0.00000 176 2.7110 0.00000 177 2.8061 0.00000 178 2.8295 0.00000 179 2.9553 0.00000 180 3.0649 0.00000 181 3.1629 0.00000 182 3.1903 0.00000 183 3.4119 0.00000 184 3.4673 0.00000 185 3.5782 0.00000 186 3.5858 0.00000 187 3.6596 0.00000 188 3.6966 0.00000 189 3.8260 0.00000 190 3.8444 0.00000 191 3.9271 0.00000 192 3.9403 0.00000 193 3.9817 0.00000 194 4.0215 0.00000 195 4.1088 0.00000 196 4.2270 0.00000 197 4.3440 0.00000 198 4.3597 0.00000 199 4.5121 0.00000 200 4.5516 0.00000 201 4.6256 0.00000 202 4.6451 0.00000 203 4.7061 0.00000 204 4.7334 0.00000 205 4.8557 0.00000 206 4.8594 0.00000 207 5.0055 0.00000 208 5.0304 0.00000 209 5.1603 0.00000 210 5.1634 0.00000 211 5.2823 0.00000 212 5.2979 0.00000 213 5.3772 0.00000 214 5.4424 0.00000 215 5.4512 0.00000 216 5.5190 0.00000 217 5.5795 0.00000 218 5.5918 0.00000 219 5.7157 0.00000 220 5.7231 0.00000 221 5.8001 0.00000 222 5.8114 0.00000 223 5.9466 0.00000 224 5.9668 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9552 2.00000 2 -27.9552 2.00000 3 -26.2972 2.00000 4 -26.2972 2.00000 5 -26.1190 2.00000 6 -26.1190 2.00000 7 -25.5924 2.00000 8 -25.5924 2.00000 9 -24.9106 2.00000 10 -24.9106 2.00000 11 -24.7061 2.00000 12 -24.7061 2.00000 13 -24.6990 2.00000 14 -24.6988 2.00000 15 -24.2497 2.00000 16 -24.2497 2.00000 17 -23.8632 2.00000 18 -23.8632 2.00000 19 -23.7239 2.00000 20 -23.7239 2.00000 21 -23.5996 2.00000 22 -23.5996 2.00000 23 -23.0098 2.00000 24 -23.0098 2.00000 25 -22.9016 2.00000 26 -22.9016 2.00000 27 -22.1270 2.00000 28 -22.1269 2.00000 29 -21.8545 2.00000 30 -21.8544 2.00000 31 -21.5527 2.00000 32 -21.5526 2.00000 33 -21.2487 2.00000 34 -21.2487 2.00000 35 -20.5050 2.00000 36 -20.5048 2.00000 37 -20.4706 2.00000 38 -20.4705 2.00000 39 -20.3443 2.00000 40 -20.3443 2.00000 41 -14.2458 2.00000 42 -14.2458 2.00000 43 -14.0906 2.00000 44 -14.0905 2.00000 45 -14.0326 2.00000 46 -14.0326 2.00000 47 -13.2844 2.00000 48 -13.2844 2.00000 49 -12.9409 2.00000 50 -12.9409 2.00000 51 -12.6048 2.00000 52 -12.6047 2.00000 53 -12.4034 2.00000 54 -12.4034 2.00000 55 -11.5534 2.00000 56 -11.5534 2.00000 57 -11.3537 2.00000 58 -11.3537 2.00000 59 -11.2610 2.00000 60 -11.2610 2.00000 61 -11.0293 2.00000 62 -11.0293 2.00000 63 -10.7809 2.00000 64 -10.7808 2.00000 65 -10.6705 2.00000 66 -10.6705 2.00000 67 -10.5730 2.00000 68 -10.5730 2.00000 69 -10.4142 2.00000 70 -10.4142 2.00000 71 -10.2872 2.00000 72 -10.2872 2.00000 73 -9.9901 2.00000 74 -9.9900 2.00000 75 -9.6959 2.00000 76 -9.6959 2.00000 77 -9.6404 2.00000 78 -9.6403 2.00000 79 -9.5316 2.00000 80 -9.5316 2.00000 81 -9.4392 2.00000 82 -9.4391 2.00000 83 -9.2640 2.00000 84 -9.2640 2.00000 85 -8.9335 2.00000 86 -8.9335 2.00000 87 -8.6766 2.00000 88 -8.6766 2.00000 89 -8.3427 2.00000 90 -8.3426 2.00000 91 -8.1491 2.00000 92 -8.1491 2.00000 93 -8.0619 2.00000 94 -8.0618 2.00000 95 -8.0111 2.00000 96 -8.0111 2.00000 97 -7.9346 2.00000 98 -7.9346 2.00000 99 -7.8441 2.00000 100 -7.8441 2.00000 101 -7.6664 2.00000 102 -7.6664 2.00000 103 -7.5782 2.00000 104 -7.5782 2.00000 105 -7.5413 2.00000 106 -7.5413 2.00000 107 -7.4216 2.00000 108 -7.4216 2.00000 109 -7.3485 2.00000 110 -7.3485 2.00000 111 -7.2300 2.00000 112 -7.2300 2.00000 113 -7.1441 2.00000 114 -7.1440 2.00000 115 -6.9564 2.00000 116 -6.9564 2.00000 117 -6.7227 2.00000 118 -6.7227 2.00000 119 -6.6775 2.00000 120 -6.6774 2.00000 121 -6.5919 2.00000 122 -6.5919 2.00000 123 -6.4597 2.00000 124 -6.4596 2.00000 125 -6.1681 2.00000 126 -6.1681 2.00000 127 -5.6853 2.00000 128 -5.6852 2.00000 129 -5.5275 2.00000 130 -5.5275 2.00000 131 -5.4306 2.00000 132 -5.4306 2.00000 133 -5.2488 2.00000 134 -5.2487 2.00000 135 -5.1455 2.00000 136 -5.1455 2.00000 137 -4.8434 2.00000 138 -4.8434 2.00000 139 -4.6446 2.00000 140 -4.6445 2.00000 141 -4.5616 2.00000 142 -4.5616 2.00000 143 -4.4481 2.00000 144 -4.4480 2.00000 145 -4.2054 2.00000 146 -4.2054 2.00000 147 -4.0552 2.00000 148 -4.0552 2.00000 149 -3.9330 2.00000 150 -3.9329 2.00000 151 -3.8932 2.00000 152 -3.8931 2.00000 153 -3.4562 2.00000 154 -3.4562 2.00000 155 -2.5426 2.00000 156 -2.5426 2.00000 157 -2.2917 2.00000 158 -2.2916 2.00000 159 -2.0745 1.74306 160 -2.0744 1.74191 161 -1.9877 0.18714 162 -1.9877 0.18714 163 -0.1380 0.00000 164 -0.1380 0.00000 165 0.6162 0.00000 166 0.6162 0.00000 167 0.9493 0.00000 168 0.9493 0.00000 169 1.2695 0.00000 170 1.2695 0.00000 171 1.5293 0.00000 172 1.5293 0.00000 173 2.3970 0.00000 174 2.3970 0.00000 175 2.5329 0.00000 176 2.5329 0.00000 177 2.9005 0.00000 178 2.9005 0.00000 179 3.0851 0.00000 180 3.0851 0.00000 181 3.1810 0.00000 182 3.1810 0.00000 183 3.2559 0.00000 184 3.2559 0.00000 185 3.5716 0.00000 186 3.5716 0.00000 187 3.7131 0.00000 188 3.7132 0.00000 189 3.8256 0.00000 190 3.8256 0.00000 191 3.9478 0.00000 192 3.9478 0.00000 193 4.1194 0.00000 194 4.1194 0.00000 195 4.2137 0.00000 196 4.2137 0.00000 197 4.4126 0.00000 198 4.4126 0.00000 199 4.4481 0.00000 200 4.4482 0.00000 201 4.5824 0.00000 202 4.5826 0.00000 203 4.7267 0.00000 204 4.7268 0.00000 205 4.9199 0.00000 206 4.9200 0.00000 207 5.0856 0.00000 208 5.0857 0.00000 209 5.1741 0.00000 210 5.1742 0.00000 211 5.3217 0.00000 212 5.3219 0.00000 213 5.3848 0.00000 214 5.3848 0.00000 215 5.4382 0.00000 216 5.4383 0.00000 217 5.5179 0.00000 218 5.5180 0.00000 219 5.7275 0.00000 220 5.7276 0.00000 221 5.8085 0.00000 222 5.8086 0.00000 223 5.8919 0.00000 224 5.8919 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.9552 2.00000 2 -27.9507 2.00000 3 -26.3045 2.00000 4 -26.2848 2.00000 5 -26.1343 2.00000 6 -26.1073 2.00000 7 -25.5950 2.00000 8 -25.5931 2.00000 9 -24.8987 2.00000 10 -24.8894 2.00000 11 -24.7630 2.00000 12 -24.7060 2.00000 13 -24.6989 2.00000 14 -24.6981 2.00000 15 -24.3143 2.00000 16 -24.2792 2.00000 17 -23.8610 2.00000 18 -23.8519 2.00000 19 -23.7459 2.00000 20 -23.6543 2.00000 21 -23.5757 2.00000 22 -23.5440 2.00000 23 -23.0364 2.00000 24 -23.0249 2.00000 25 -22.8844 2.00000 26 -22.8805 2.00000 27 -22.1261 2.00000 28 -22.1213 2.00000 29 -21.8800 2.00000 30 -21.8681 2.00000 31 -21.5491 2.00000 32 -21.5183 2.00000 33 -21.2828 2.00000 34 -21.2139 2.00000 35 -20.5186 2.00000 36 -20.5050 2.00000 37 -20.4786 2.00000 38 -20.4693 2.00000 39 -20.3672 2.00000 40 -20.3079 2.00000 41 -14.3973 2.00000 42 -14.2133 2.00000 43 -14.1239 2.00000 44 -14.0981 2.00000 45 -14.0406 2.00000 46 -14.0249 2.00000 47 -13.3171 2.00000 48 -13.2947 2.00000 49 -13.0046 2.00000 50 -12.9806 2.00000 51 -12.7233 2.00000 52 -12.6840 2.00000 53 -12.3314 2.00000 54 -12.0699 2.00000 55 -11.5821 2.00000 56 -11.5076 2.00000 57 -11.4285 2.00000 58 -11.3855 2.00000 59 -11.2916 2.00000 60 -11.1972 2.00000 61 -10.9837 2.00000 62 -10.8682 2.00000 63 -10.8078 2.00000 64 -10.7734 2.00000 65 -10.7130 2.00000 66 -10.6288 2.00000 67 -10.5695 2.00000 68 -10.4485 2.00000 69 -10.4448 2.00000 70 -10.3169 2.00000 71 -10.2691 2.00000 72 -10.2034 2.00000 73 -9.9405 2.00000 74 -9.9259 2.00000 75 -9.8044 2.00000 76 -9.7248 2.00000 77 -9.7142 2.00000 78 -9.5769 2.00000 79 -9.5106 2.00000 80 -9.4761 2.00000 81 -9.4277 2.00000 82 -9.4022 2.00000 83 -9.3171 2.00000 84 -9.2554 2.00000 85 -9.0649 2.00000 86 -8.9802 2.00000 87 -8.6679 2.00000 88 -8.6660 2.00000 89 -8.3851 2.00000 90 -8.3717 2.00000 91 -8.2312 2.00000 92 -8.1567 2.00000 93 -8.0887 2.00000 94 -8.0355 2.00000 95 -8.0237 2.00000 96 -7.9962 2.00000 97 -7.9419 2.00000 98 -7.9303 2.00000 99 -7.8756 2.00000 100 -7.8391 2.00000 101 -7.6948 2.00000 102 -7.6871 2.00000 103 -7.6327 2.00000 104 -7.5389 2.00000 105 -7.5173 2.00000 106 -7.5010 2.00000 107 -7.4179 2.00000 108 -7.3707 2.00000 109 -7.3138 2.00000 110 -7.3046 2.00000 111 -7.2414 2.00000 112 -7.2183 2.00000 113 -7.1917 2.00000 114 -7.1496 2.00000 115 -7.0407 2.00000 116 -7.0117 2.00000 117 -6.7451 2.00000 118 -6.7214 2.00000 119 -6.6650 2.00000 120 -6.6503 2.00000 121 -6.6106 2.00000 122 -6.5529 2.00000 123 -6.4360 2.00000 124 -6.3705 2.00000 125 -6.1865 2.00000 126 -6.1743 2.00000 127 -5.7969 2.00000 128 -5.7901 2.00000 129 -5.5936 2.00000 130 -5.5728 2.00000 131 -5.4668 2.00000 132 -5.4424 2.00000 133 -5.3067 2.00000 134 -5.1979 2.00000 135 -5.0863 2.00000 136 -5.0833 2.00000 137 -4.9220 2.00000 138 -4.8716 2.00000 139 -4.7667 2.00000 140 -4.6723 2.00000 141 -4.5252 2.00000 142 -4.5234 2.00000 143 -4.4003 2.00000 144 -4.3968 2.00000 145 -4.2239 2.00000 146 -4.1738 2.00000 147 -4.0747 2.00000 148 -4.0336 2.00000 149 -3.9595 2.00000 150 -3.9298 2.00000 151 -3.8895 2.00000 152 -3.8857 2.00000 153 -3.4801 2.00000 154 -3.4263 2.00000 155 -2.5706 2.00000 156 -2.5250 2.00000 157 -2.2939 2.00000 158 -2.2699 2.00000 159 -2.0829 1.83046 160 -2.0719 1.71192 161 -1.6619 0.00000 162 -1.6169 0.00000 163 -0.6905 0.00000 164 -0.5392 0.00000 165 0.3373 0.00000 166 0.4627 0.00000 167 1.1243 0.00000 168 1.1339 0.00000 169 1.6453 0.00000 170 1.6761 0.00000 171 1.7717 0.00000 172 1.8072 0.00000 173 2.1872 0.00000 174 2.2237 0.00000 175 2.4926 0.00000 176 2.6081 0.00000 177 2.7095 0.00000 178 2.7731 0.00000 179 2.8894 0.00000 180 2.9321 0.00000 181 3.2476 0.00000 182 3.2850 0.00000 183 3.3891 0.00000 184 3.4317 0.00000 185 3.5652 0.00000 186 3.6077 0.00000 187 3.7285 0.00000 188 3.7504 0.00000 189 3.8057 0.00000 190 3.8479 0.00000 191 3.9627 0.00000 192 3.9787 0.00000 193 4.0566 0.00000 194 4.0575 0.00000 195 4.2121 0.00000 196 4.2956 0.00000 197 4.3397 0.00000 198 4.3953 0.00000 199 4.4877 0.00000 200 4.5302 0.00000 201 4.5996 0.00000 202 4.7133 0.00000 203 4.7778 0.00000 204 4.7822 0.00000 205 4.8870 0.00000 206 4.9240 0.00000 207 4.9901 0.00000 208 5.0076 0.00000 209 5.0908 0.00000 210 5.2011 0.00000 211 5.2698 0.00000 212 5.2823 0.00000 213 5.3633 0.00000 214 5.3954 0.00000 215 5.4947 0.00000 216 5.5062 0.00000 217 5.5742 0.00000 218 5.6093 0.00000 219 5.7033 0.00000 220 5.7153 0.00000 221 5.7614 0.00000 222 5.8164 0.00000 223 5.8716 0.00000 224 5.9374 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.676 0.000 0.002 -0.001 0.000 0.005 -0.002 9.676 30.927 0.000 0.009 -0.004 0.001 0.019 -0.009 0.000 0.000 6.925 0.001 -0.000 10.354 0.001 -0.001 0.002 0.009 0.001 6.925 0.001 0.001 10.355 0.002 -0.001 -0.004 -0.000 0.001 6.924 -0.001 0.002 10.353 0.000 0.001 10.354 0.001 -0.001 14.566 0.002 -0.001 0.005 0.019 0.001 10.355 0.002 0.002 14.567 0.003 -0.002 -0.009 -0.001 0.002 10.353 -0.001 0.003 14.563 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.006 0.000 0.000 0.006 0.000 0.000 0.001 0.001 -0.000 0.007 0.001 -0.000 0.007 0.002 0.001 0.003 0.000 -0.003 0.007 0.000 -0.004 0.008 -0.001 -0.001 0.000 0.001 -0.003 0.000 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.002 -0.033 0.019 -0.000 0.004 -0.003 0.004 0.003 -0.007 -0.019 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.000 0.002 -0.010 -0.000 -0.000 0.000 0.001 0.001 -0.001 -0.006 -0.033 0.001 0.000 0.100 -0.011 -0.000 -0.011 0.001 -0.001 0.001 0.002 0.011 -0.010 0.019 -0.001 0.002 -0.011 0.112 -0.000 0.001 -0.012 -0.005 -0.001 0.004 -0.019 0.004 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.000 0.000 -0.000 0.002 -0.001 0.004 -0.000 0.000 -0.001 -0.005 -0.000 0.000 0.000 0.017 0.007 0.003 0.009 0.012 0.003 -0.000 0.001 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.012 0.002 0.004 0.012 -0.007 0.000 0.001 0.002 0.004 -0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.019 0.001 -0.001 0.011 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.012 0.043 -0.006 0.014 -0.001 -0.006 -0.010 0.004 0.001 0.001 -0.001 0.012 0.012 0.010 -0.006 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289572 Edisp (eV): -5.04877 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78527.00171 78111.21871-84800.78357 -91.94035 714.05212 191.60671 Hartree 83174.27293 83284.15335-77323.54457 -83.16861 407.98939 160.56147 E(xc) -1467.96461 -1471.40862 -1472.51591 -0.19723 1.73676 0.29488 Local ************************157784.80952 180.54449 -1060.86773 -354.16417 n-local -844.19001 -842.95728 -849.48383 0.95295 3.46345 -0.31093 augment 202.10075 215.31506 218.59734 -0.37887 -4.09031 0.16563 Kinetic 5993.82010 6180.65556 6233.96630 -5.67201 -61.80555 3.22202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42930 -6.89936 -6.02913 -0.00185 0.21123 0.02637 ------------------------------------------------------------------------------------- Total 2.45867 0.32449 -2.24519 0.13852 0.68936 1.40198 in kB 2.12233 0.28010 -1.93806 0.11957 0.59506 1.21020 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.676E+01 -.189E+01 0.143E+03 -.620E+01 0.185E+01 -.144E+03 -.720E+00 0.371E-01 0.114E+01 -.116E-03 -.230E-03 0.773E-02 0.676E+01 -.189E+01 0.143E+03 -.620E+01 0.185E+01 -.144E+03 -.720E+00 0.371E-01 0.114E+01 -.313E-03 0.539E-03 0.789E-02 0.246E+01 -.505E+01 -.272E+03 -.259E+01 0.504E+01 0.270E+03 0.945E-01 0.698E-01 0.187E+01 -.246E-03 0.176E-03 -.223E-03 0.246E+01 -.505E+01 -.272E+03 -.259E+01 0.504E+01 0.270E+03 0.945E-01 0.698E-01 0.187E+01 -.247E-03 0.186E-03 -.218E-03 0.818E+01 -.185E+02 -.277E+03 -.955E+01 0.194E+02 0.272E+03 0.127E+01 -.140E+01 0.508E+01 -.723E-03 -.877E-03 0.170E-01 0.910E+01 0.124E+02 0.100E+04 -.101E+02 -.134E+02 -.101E+04 0.937E+00 0.111E+01 0.562E+01 -.152E-02 -.135E-02 0.171E-01 0.818E+01 -.185E+02 -.277E+03 -.955E+01 0.194E+02 0.272E+03 0.127E+01 -.140E+01 0.508E+01 -.700E-03 -.776E-03 0.172E-01 0.910E+01 0.124E+02 0.100E+04 -.101E+02 -.134E+02 -.101E+04 0.937E+00 0.111E+01 0.562E+01 -.745E-03 -.912E-03 0.106E-01 -.163E+03 0.113E+03 -.313E+03 0.194E+03 -.134E+03 0.314E+03 -.312E+02 0.216E+02 -.744E+00 0.103E-02 0.354E-03 0.151E-01 0.200E+03 -.184E+03 0.111E+04 -.229E+03 0.217E+03 -.112E+04 0.294E+02 -.333E+02 0.141E+02 0.354E-03 -.354E-02 0.697E-02 -.163E+03 0.113E+03 -.313E+03 0.194E+03 -.134E+03 0.314E+03 -.312E+02 0.216E+02 -.744E+00 0.105E-02 0.353E-03 0.150E-01 0.200E+03 -.184E+03 0.111E+04 -.229E+03 0.217E+03 -.112E+04 0.294E+02 -.333E+02 0.141E+02 -.462E-02 0.410E-02 0.684E-02 0.161E+02 -.114E+03 -.731E+03 -.197E+02 0.132E+03 0.762E+03 0.364E+01 -.183E+02 -.314E+02 -.138E-03 -.181E-02 0.111E-01 -.318E+01 0.209E+03 0.128E+04 0.447E+01 -.244E+03 -.132E+04 -.136E+01 0.355E+02 0.397E+02 -.171E-02 -.351E-02 -.177E-02 0.161E+02 -.114E+03 -.731E+03 -.197E+02 0.132E+03 0.762E+03 0.364E+01 -.183E+02 -.314E+02 -.132E-03 -.174E-02 0.111E-01 -.318E+01 0.209E+03 0.128E+04 0.447E+01 -.244E+03 -.132E+04 -.136E+01 0.355E+02 0.397E+02 -.228E-02 0.395E-02 0.341E-02 -.288E+02 -.144E+03 0.191E+03 0.348E+02 0.170E+03 -.234E+03 -.603E+01 -.252E+02 0.426E+02 -.531E-03 0.102E-02 0.233E-01 0.657E+02 0.119E+03 0.553E+03 -.733E+02 -.135E+03 -.523E+03 0.757E+01 0.156E+02 -.303E+02 -.381E-02 -.457E-02 0.225E-01 -.288E+02 -.144E+03 0.191E+03 0.348E+02 0.170E+03 -.234E+03 -.603E+01 -.252E+02 0.426E+02 -.452E-03 0.136E-02 0.234E-01 0.657E+02 0.119E+03 0.553E+03 -.733E+02 -.135E+03 -.523E+03 0.757E+01 0.156E+02 -.303E+02 -.181E-02 -.468E-04 0.143E-01 0.192E+03 0.129E+03 -.249E+03 -.228E+03 -.155E+03 0.246E+03 0.352E+02 0.266E+02 0.375E+01 -.882E-03 -.204E-02 0.185E-01 -.265E+03 -.871E+02 0.998E+03 0.303E+03 0.104E+03 -.100E+04 -.380E+02 -.167E+02 0.247E+01 0.435E-02 0.282E-02 0.122E-01 0.192E+03 0.129E+03 -.249E+03 -.228E+03 -.155E+03 0.246E+03 0.352E+02 0.266E+02 0.375E+01 -.841E-03 -.202E-02 0.187E-01 -.265E+03 -.871E+02 0.998E+03 0.303E+03 0.104E+03 -.100E+04 -.380E+02 -.167E+02 0.247E+01 -.267E-02 -.124E-02 0.103E-01 -.147E+02 -.247E+02 0.217E+03 -.224E+01 0.310E+02 -.252E+03 0.169E+02 -.633E+01 0.352E+02 -.141E-02 0.247E-02 0.249E-01 0.270E+02 0.347E+02 0.593E+03 -.188E+02 -.447E+02 -.564E+03 -.833E+01 0.997E+01 -.289E+02 -.291E-03 -.291E-02 0.211E-01 -.147E+02 -.247E+02 0.217E+03 -.224E+01 0.310E+02 -.252E+03 0.169E+02 -.633E+01 0.352E+02 -.117E-02 0.318E-02 0.245E-01 0.270E+02 0.347E+02 0.593E+03 -.188E+02 -.447E+02 -.564E+03 -.833E+01 0.997E+01 -.289E+02 -.265E-02 0.133E-02 0.219E-01 -.373E+02 0.402E+02 0.438E+02 0.740E+02 -.556E+02 -.469E+02 -.367E+02 0.152E+02 0.296E+01 -.235E-02 -.659E-03 0.222E-01 0.455E+02 -.507E+02 0.755E+03 -.694E+02 0.581E+02 -.741E+03 0.241E+02 -.734E+01 -.146E+02 0.605E-03 0.350E-02 0.156E-01 -.373E+02 0.402E+02 0.438E+02 0.740E+02 -.556E+02 -.469E+02 -.367E+02 0.152E+02 0.296E+01 -.217E-02 -.117E-02 0.223E-01 0.455E+02 -.507E+02 0.755E+03 -.694E+02 0.581E+02 -.741E+03 0.241E+02 -.734E+01 -.146E+02 -.115E-02 -.245E-02 0.153E-01 0.503E+02 -.118E+02 0.202E+03 -.724E+02 0.280E+02 -.174E+03 0.219E+02 -.162E+02 -.284E+02 0.639E-02 -.318E-03 0.228E-01 -.388E+02 -.215E+01 0.490E+03 0.229E+02 -.124E+02 -.463E+03 0.157E+02 0.143E+02 -.273E+02 0.384E-02 0.192E-03 0.232E-01 0.503E+02 -.118E+02 0.202E+03 -.724E+02 0.280E+02 -.174E+03 0.219E+02 -.162E+02 -.284E+02 0.616E-02 0.117E-03 0.252E-01 -.388E+02 -.215E+01 0.490E+03 0.229E+02 -.124E+02 -.463E+03 0.157E+02 0.143E+02 -.273E+02 0.239E-02 0.831E-03 0.204E-01 0.194E+02 0.146E+02 -.759E+03 -.308E+02 -.144E+02 0.785E+03 0.115E+02 -.196E+00 -.266E+02 0.637E-03 0.345E-04 0.380E-02 -.376E+02 -.327E+01 -.101E+04 0.187E+02 0.294E+02 0.984E+03 0.190E+02 -.261E+02 0.208E+02 0.201E-02 0.973E-03 -.185E-02 0.194E+02 0.146E+02 -.759E+03 -.308E+02 -.144E+02 0.785E+03 0.115E+02 -.196E+00 -.266E+02 0.644E-03 0.760E-04 0.379E-02 -.376E+02 -.327E+01 -.101E+04 0.187E+02 0.294E+02 0.984E+03 0.190E+02 -.261E+02 0.208E+02 0.202E-02 0.978E-03 -.183E-02 0.738E+00 -.158E+02 -.823E+03 0.972E+01 0.527E+01 0.854E+03 -.104E+02 0.104E+02 -.304E+02 0.128E-03 0.693E-03 0.950E-03 -.132E+02 0.642E+01 -.104E+04 0.489E+02 0.340E+01 0.104E+04 -.358E+02 -.985E+01 -.701E+01 -.249E-02 0.158E-02 -.297E-02 0.738E+00 -.158E+02 -.823E+03 0.972E+01 0.527E+01 0.854E+03 -.104E+02 0.104E+02 -.304E+02 0.133E-03 0.661E-03 0.966E-03 -.132E+02 0.642E+01 -.104E+04 0.489E+02 0.340E+01 0.104E+04 -.358E+02 -.985E+01 -.701E+01 -.249E-02 0.158E-02 -.299E-02 0.132E+02 -.605E+02 -.106E+04 -.159E+02 0.815E+02 0.103E+04 0.268E+01 -.209E+02 0.376E+02 -.226E-02 0.844E-03 -.596E-02 -.121E+02 0.408E+01 -.497E+03 0.148E+02 -.342E+01 0.526E+03 -.280E+01 -.649E+00 -.291E+02 0.108E-03 0.227E-02 0.908E-02 0.132E+02 -.605E+02 -.106E+04 -.159E+02 0.815E+02 0.103E+04 0.268E+01 -.209E+02 0.376E+02 -.226E-02 0.836E-03 -.597E-02 -.121E+02 0.408E+01 -.497E+03 0.148E+02 -.342E+01 0.526E+03 -.280E+01 -.649E+00 -.291E+02 0.114E-03 0.224E-02 0.898E-02 0.276E+01 -.294E+02 -.484E+02 -.444E+01 0.336E+02 0.553E+02 0.169E+01 -.418E+01 -.692E+01 -.237E-03 0.125E-03 0.389E-02 0.200E+01 0.200E+02 0.184E+03 0.101E+00 -.231E+02 -.190E+03 -.207E+01 0.318E+01 0.584E+01 -.225E-03 -.315E-03 0.266E-02 0.276E+01 -.294E+02 -.484E+02 -.444E+01 0.336E+02 0.553E+02 0.169E+01 -.418E+01 -.692E+01 -.220E-03 0.174E-03 0.384E-02 0.200E+01 0.200E+02 0.184E+03 0.101E+00 -.231E+02 -.190E+03 -.207E+01 0.318E+01 0.584E+01 -.118E-02 0.817E-03 0.324E-02 -.569E+02 0.301E+02 0.211E+02 0.635E+02 -.349E+02 -.199E+02 -.663E+01 0.478E+01 -.107E+01 0.151E-03 -.192E-03 0.406E-02 0.419E+02 -.203E+02 0.122E+03 -.470E+02 0.251E+02 -.124E+03 0.529E+01 -.476E+01 0.152E+01 -.247E-04 -.560E-03 0.350E-02 -.569E+02 0.301E+02 0.211E+02 0.635E+02 -.349E+02 -.199E+02 -.663E+01 0.478E+01 -.107E+01 0.197E-03 -.665E-04 0.403E-02 0.419E+02 -.203E+02 0.122E+03 -.470E+02 0.251E+02 -.124E+03 0.529E+01 -.476E+01 0.152E+01 -.223E-03 0.296E-03 0.305E-02 0.493E+02 0.327E+02 0.245E+02 -.561E+02 -.367E+02 -.254E+02 0.684E+01 0.415E+01 0.796E+00 0.332E-03 0.219E-03 0.395E-02 -.307E+02 -.272E+02 0.125E+03 0.364E+02 0.311E+02 -.125E+03 -.574E+01 -.394E+01 0.810E-01 0.445E-03 0.593E-03 0.256E-02 0.493E+02 0.327E+02 0.245E+02 -.561E+02 -.367E+02 -.254E+02 0.684E+01 0.415E+01 0.796E+00 0.356E-03 0.124E-03 0.396E-02 -.307E+02 -.272E+02 0.125E+03 0.364E+02 0.311E+02 -.125E+03 -.574E+01 -.394E+01 0.810E-01 -.126E-03 -.272E-03 0.301E-02 0.227E+02 -.517E+02 -.178E+02 -.247E+02 0.593E+02 0.204E+02 0.190E+01 -.749E+01 -.259E+01 0.242E-04 -.220E-03 0.377E-02 -.151E+02 0.262E+02 0.195E+03 0.160E+02 -.320E+02 -.200E+03 -.111E+01 0.571E+01 0.513E+01 0.408E-03 0.147E-02 0.222E-02 0.227E+02 -.517E+02 -.178E+02 -.247E+02 0.593E+02 0.204E+02 0.190E+01 -.749E+01 -.259E+01 0.474E-04 -.274E-03 0.382E-02 -.151E+02 0.262E+02 0.195E+03 0.160E+02 -.320E+02 -.200E+03 -.111E+01 0.571E+01 0.513E+01 -.131E-03 -.138E-03 0.210E-02 -.656E+02 0.449E+01 0.546E+02 0.738E+02 -.539E+01 -.556E+02 -.802E+01 0.916E+00 0.112E+01 -.346E-03 -.544E-04 0.397E-02 0.217E+01 -.369E+01 0.156E+03 -.520E+01 0.431E+01 -.161E+03 0.313E+01 -.643E+00 0.503E+01 0.108E-02 -.176E-03 0.418E-02 -.656E+02 0.449E+01 0.546E+02 0.738E+02 -.539E+01 -.556E+02 -.802E+01 0.916E+00 0.112E+01 -.306E-03 0.212E-04 0.444E-02 0.217E+01 -.369E+01 0.156E+03 -.520E+01 0.431E+01 -.161E+03 0.313E+01 -.643E+00 0.503E+01 0.251E-03 -.186E-04 0.310E-02 0.308E+02 0.335E+02 0.947E+02 -.333E+02 -.379E+02 -.994E+02 0.255E+01 0.429E+01 0.480E+01 0.352E-03 0.382E-04 0.359E-02 -.649E+02 -.385E+02 0.109E+03 0.721E+02 0.428E+02 -.110E+03 -.705E+01 -.406E+01 0.133E+01 -.393E-04 0.199E-04 0.369E-02 0.308E+02 0.335E+02 0.947E+02 -.333E+02 -.379E+02 -.994E+02 0.255E+01 0.429E+01 0.480E+01 0.237E-03 0.160E-04 0.435E-02 -.649E+02 -.385E+02 0.109E+03 0.721E+02 0.428E+02 -.110E+03 -.705E+01 -.406E+01 0.133E+01 -.133E-03 -.487E-04 0.337E-02 0.141E+02 -.171E+02 -.619E+02 -.155E+02 0.209E+02 0.576E+02 0.140E+01 -.391E+01 0.434E+01 -.132E-03 -.156E-03 0.147E-02 0.257E+02 0.693E+02 -.215E+03 -.291E+02 -.763E+02 0.218E+03 0.336E+01 0.681E+01 -.365E+01 0.201E-03 0.787E-05 -.136E-02 0.141E+02 -.171E+02 -.619E+02 -.155E+02 0.209E+02 0.576E+02 0.140E+01 -.391E+01 0.434E+01 -.131E-03 -.148E-03 0.146E-02 0.257E+02 0.693E+02 -.215E+03 -.291E+02 -.763E+02 0.218E+03 0.336E+01 0.681E+01 -.365E+01 0.201E-03 0.833E-05 -.136E-02 -.364E+02 0.209E+02 -.884E+02 0.415E+02 -.244E+02 0.861E+02 -.507E+01 0.352E+01 0.244E+01 -.806E-04 0.751E-04 0.107E-02 -.840E+02 -.277E+01 -.189E+03 0.925E+02 0.284E+01 0.190E+03 -.827E+01 -.243E-01 -.145E+01 -.265E-03 -.689E-04 -.110E-02 -.364E+02 0.209E+02 -.884E+02 0.415E+02 -.244E+02 0.861E+02 -.507E+01 0.352E+01 0.244E+01 -.785E-04 0.843E-04 0.107E-02 -.840E+02 -.277E+01 -.189E+03 0.925E+02 0.284E+01 0.190E+03 -.827E+01 -.243E-01 -.145E+01 -.265E-03 -.681E-04 -.110E-02 0.338E+02 0.136E+02 -.102E+03 -.387E+02 -.166E+02 0.994E+02 0.493E+01 0.306E+01 0.266E+01 0.199E-03 0.233E-03 0.815E-03 0.744E+02 -.244E+02 -.207E+03 -.815E+02 0.266E+02 0.210E+03 0.722E+01 -.228E+01 -.304E+01 0.312E-03 0.869E-04 -.113E-02 0.338E+02 0.136E+02 -.102E+03 -.387E+02 -.166E+02 0.994E+02 0.493E+01 0.306E+01 0.266E+01 0.199E-03 0.224E-03 0.816E-03 0.744E+02 -.244E+02 -.207E+03 -.815E+02 0.266E+02 0.210E+03 0.722E+01 -.228E+01 -.304E+01 0.313E-03 0.859E-04 -.113E-02 -.682E+01 -.571E+02 -.777E+02 0.783E+01 0.642E+02 0.730E+02 -.103E+01 -.693E+01 0.443E+01 0.218E-05 -.287E-03 0.860E-03 0.477E+01 0.469E+02 -.126E+03 -.618E+01 -.525E+02 0.122E+03 0.139E+01 0.562E+01 0.403E+01 -.787E-04 -.269E-04 -.277E-03 -.682E+01 -.571E+02 -.777E+02 0.783E+01 0.642E+02 0.730E+02 -.103E+01 -.693E+01 0.443E+01 0.340E-05 -.292E-03 0.868E-03 0.477E+01 0.469E+02 -.126E+03 -.618E+01 -.525E+02 0.122E+03 0.139E+01 0.562E+01 0.403E+01 -.778E-04 -.251E-04 -.281E-03 0.672E+02 0.188E+02 -.229E+03 -.734E+02 -.210E+02 0.233E+03 0.636E+01 0.223E+01 -.458E+01 0.186E-03 0.106E-03 -.194E-02 0.355E+02 0.562E+01 -.226E+02 -.418E+02 -.651E+01 0.188E+02 0.643E+01 0.937E+00 0.391E+01 0.174E-03 0.238E-03 0.235E-02 0.672E+02 0.188E+02 -.229E+03 -.734E+02 -.210E+02 0.233E+03 0.636E+01 0.223E+01 -.458E+01 0.186E-03 0.105E-03 -.194E-02 0.355E+02 0.562E+01 -.226E+02 -.418E+02 -.651E+01 0.188E+02 0.643E+01 0.937E+00 0.391E+01 0.177E-03 0.231E-03 0.232E-02 -.704E+02 0.942E+01 -.225E+03 0.773E+02 -.110E+02 0.229E+03 -.702E+01 0.157E+01 -.397E+01 -.537E-03 0.267E-03 -.174E-02 -.323E+02 0.468E+01 -.149E+02 0.381E+02 -.545E+01 0.104E+02 -.588E+01 0.760E+00 0.459E+01 -.374E-04 0.515E-04 0.247E-02 -.704E+02 0.942E+01 -.225E+03 0.773E+02 -.110E+02 0.229E+03 -.702E+01 0.157E+01 -.397E+01 -.537E-03 0.268E-03 -.174E-02 -.323E+02 0.468E+01 -.149E+02 0.381E+02 -.545E+01 0.104E+02 -.588E+01 0.760E+00 0.459E+01 -.373E-04 0.595E-04 0.250E-02 ----------------------------------------------------------------------------------------------- -.263E+02 0.459E+02 0.334E+02 -.433E-12 -.188E-12 -.165E-11 0.263E+02 -.460E+02 -.340E+02 -.126E-01 0.974E-02 0.641E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09156 -0.07826 15.19864 -0.141663 -0.008520 0.028823 3.51367 4.87204 15.19864 -0.141663 -0.008520 0.028823 6.79006 9.06526 21.07265 -0.045713 0.037569 0.079035 3.18483 4.11497 21.07265 -0.045713 0.037569 0.079035 3.19904 8.11656 18.52236 -0.107077 -0.497629 0.053182 3.94638 1.80346 12.48360 -0.048833 0.084714 -0.300197 6.80427 3.16626 18.52236 -0.107077 -0.497629 0.053182 0.34115 6.75375 12.48360 -0.048833 0.084714 -0.300197 0.79711 2.26630 18.71649 -0.003341 0.064036 0.044177 6.57575 7.83619 12.25350 -0.138279 0.069667 0.024252 4.40235 7.21660 18.71649 -0.003341 0.064036 0.044177 2.97051 2.88589 12.25350 -0.138279 0.069667 0.024252 3.09126 8.97666 19.77424 0.010350 0.027001 0.140339 3.97660 0.81782 11.42459 -0.070467 -0.154846 -0.022712 6.69650 4.02637 19.77424 0.010350 0.027001 0.140339 0.37136 5.76811 11.42459 -0.070467 -0.154846 -0.022712 3.39296 8.90610 17.32541 0.002719 0.319715 -0.142582 3.58915 1.12806 13.83037 0.030388 -0.110565 0.299058 6.99819 3.95580 17.32541 0.002719 0.319715 -0.142582 -0.01608 6.07836 13.83037 0.030388 -0.110565 0.299058 1.98938 7.25967 18.47686 0.015057 0.026773 0.223378 5.30580 2.40835 12.69995 0.202882 0.138433 0.025743 5.59461 2.30938 18.47686 0.015057 0.026773 0.223378 1.70056 7.35865 12.69995 0.202882 0.138433 0.025743 1.47429 0.79918 16.35328 -0.057790 -0.050645 -0.027165 5.41768 9.05568 14.26394 -0.066068 -0.030002 0.043840 5.07953 5.74948 16.35328 -0.057790 -0.050645 -0.027165 1.81245 4.10539 14.26394 -0.066068 -0.030002 0.043840 2.37215 4.93521 17.01997 0.003423 -0.185323 -0.098229 4.91889 4.83278 13.80663 0.117645 -0.016127 -0.278554 5.97738 -0.01508 17.01997 0.003423 -0.185323 -0.098229 1.31366 9.78308 13.80663 0.117645 -0.016127 -0.278554 0.41963 7.82047 15.80062 -0.193410 0.013182 -0.198520 6.64381 1.96302 14.82845 -0.187235 -0.193742 -0.134296 4.02487 2.87018 15.80062 -0.193410 0.013182 -0.198520 3.03858 6.91332 14.82845 -0.187235 -0.193742 -0.134296 1.04474 0.49096 20.49772 0.001231 0.015887 -0.085711 1.04712 8.00696 22.17339 0.045425 0.020594 0.244873 4.64998 5.44126 20.49772 0.001231 0.015887 -0.085711 4.65236 3.05667 22.17339 0.045425 0.020594 0.244873 1.50175 5.23467 20.78608 0.062965 -0.148820 0.024331 1.98277 2.55347 21.99914 -0.140830 -0.012553 -0.025845 5.10698 0.28438 20.78608 0.062965 -0.148820 0.024331 5.58801 7.50377 21.99914 -0.140830 -0.012553 -0.025845 3.14237 5.29045 23.05331 -0.055381 0.066035 -0.134683 3.25386 2.90155 19.49249 -0.073451 0.022052 -0.159981 6.74761 0.34015 23.05331 -0.055381 0.066035 -0.134683 6.85909 7.85184 19.49249 -0.073451 0.022052 -0.159981 1.29175 1.27487 17.18440 -0.012284 0.056858 0.032877 5.71681 8.60200 13.40864 0.051573 0.036634 0.029239 4.89698 6.22516 17.18440 -0.012284 0.056858 0.032877 2.11157 3.65170 13.40864 0.051573 0.036634 0.029239 2.25967 0.23687 16.50801 -0.010477 -0.008812 0.045474 4.69458 9.71435 14.03775 0.146831 0.010894 -0.034086 5.86491 5.18716 16.50801 -0.010477 -0.008812 0.045474 1.08935 4.76406 14.03775 0.146831 0.010894 -0.034086 1.52282 4.44539 16.93099 0.073425 0.151331 -0.067619 5.75674 5.39199 13.79084 -0.065927 -0.057475 0.032578 5.12805 9.39568 16.93099 0.073425 0.151331 -0.067619 2.15150 0.44170 13.79084 -0.065927 -0.057475 0.032578 2.12349 5.83104 17.32925 -0.058700 0.048059 0.022867 5.07129 4.10081 13.15611 -0.137616 -0.051790 0.095760 5.72873 0.88074 17.32925 -0.058700 0.048059 0.022867 1.46605 9.05111 13.15611 -0.137616 -0.051790 0.095760 1.38289 7.70677 15.65702 0.275062 0.038937 0.035375 6.10621 2.08543 13.94906 0.078847 -0.038665 0.059222 4.98813 2.75648 15.65702 0.275062 0.038937 0.035375 2.50098 7.03573 13.94906 0.078847 -0.038665 0.059222 0.06669 7.19352 15.08440 0.039413 -0.028102 0.145505 0.26706 2.44572 14.65909 0.090480 0.174035 0.099031 3.67193 2.24322 15.08440 0.039413 -0.028102 0.145505 3.87229 7.39601 14.65909 0.090480 0.174035 0.099031 0.81758 1.16502 19.74645 0.013325 -0.068709 0.068691 0.68261 7.21591 22.60697 -0.098228 -0.184672 -0.065381 4.42281 6.11531 19.74645 0.013325 -0.068709 0.068691 4.28784 2.26562 22.60697 -0.098228 -0.184672 -0.065381 1.82085 9.85216 20.11520 0.012443 0.011091 0.117976 2.00200 7.99627 22.35200 0.177440 0.050368 -0.246986 5.42609 4.90187 20.11520 0.012443 0.011091 0.117976 5.60723 3.04597 22.35200 0.177440 0.050368 -0.246986 0.71488 4.75023 20.34471 0.073608 0.066815 -0.043813 1.11267 2.81918 22.35451 0.085917 0.020356 0.043848 4.32011 -0.20006 20.34471 0.073608 0.066815 -0.043813 4.71791 7.76947 22.35451 0.085917 0.020356 0.043848 1.62038 6.04803 20.25752 -0.000296 0.183858 -0.266082 1.75898 1.75284 21.42234 0.005714 0.069316 0.029071 5.22562 1.09773 20.25752 -0.000296 0.183858 -0.266082 5.36422 6.70314 21.42234 0.005714 0.069316 0.029071 2.39613 5.01119 23.62195 0.131011 0.027981 0.037354 2.41324 2.77817 18.97299 0.118485 0.055047 0.061953 6.00136 0.06090 23.62195 0.131011 0.027981 0.037354 6.01847 7.72847 18.97299 0.118485 0.055047 0.061953 0.35644 0.14190 23.54965 -0.108671 -0.065930 0.047636 0.42880 7.75337 18.87697 -0.043921 0.005692 0.096953 3.96167 5.09219 23.54965 -0.108671 -0.065930 0.047636 4.03403 2.80307 18.87697 -0.043921 0.005692 0.096953 ----------------------------------------------------------------------------------- total drift: 0.001354 0.002116 0.000535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7836833656 eV energy without entropy= -502.7455740185 energy(sigma->0) = -502.76462869 d Force = 0.3352899E-01[ 0.308E-01, 0.362E-01] d Energy = 0.3348884E-01 0.402E-04 d Force = 0.1155648E+02[ 0.117E+02, 0.114E+02] d Ewald = 0.1155653E+02-0.558E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033489 1 .order -0.033529 -0.036214 -0.030844 (g-gl).g = 0.258E+00 g.g = 0.238E+00 gl.gl = 0.186E+00 g(Force) = 0.238E+00 g(Stress)= 0.000E+00 ortho = 0.283E-02 gamma = 1.38678 trial = 0.14962 opt step = 0.59847 (harmonic = 1.00900) maximal distance =0.04023549 next E = -502.872306 (d E = -0.12211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5610172E-01 (-0.7808729E+01) number of electron 319.9999990 magnetization augmentation part 24.3272002 magnetization free energy = -0.497678812379E+03 energy without entropy= -0.497654351805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3584981E+00 (-0.1572609E+00) number of electron 319.9999989 magnetization augmentation part 24.0481625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2624 0.2624 free energy = -0.498037310479E+03 energy without entropy= -0.497983331803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1961535E+00 (-0.7249016E-01) number of electron 319.9999990 magnetization augmentation part 24.3465776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5719 0.9732 0.1705 free energy = -0.497841156984E+03 energy without entropy= -0.497820131302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1869829E-01 (-0.3157013E-02) number of electron 319.9999990 magnetization augmentation part 24.3359733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 0.1759 1.0100 1.4612 free energy = -0.497822458699E+03 energy without entropy= -0.497801764346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1330754E-01 (-0.1652739E-01) number of electron 319.9999989 magnetization augmentation part 24.2644468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8338 1.9633 0.9983 0.1869 0.1869 free energy = -0.497835766239E+03 energy without entropy= -0.497795276500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3367847E-01 (-0.5332529E-02) number of electron 319.9999990 magnetization augmentation part 24.3140531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 2.2374 0.9033 0.9033 0.1819 0.1819 free energy = -0.497802087774E+03 energy without entropy= -0.497770360624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4796076E-03 (-0.4289278E-03) number of electron 319.9999990 magnetization augmentation part 24.2768791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 2.1602 0.9083 0.8409 0.8409 0.1804 0.1804 free energy = -0.497802567381E+03 energy without entropy= -0.497756965366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3935213E-03 (-0.2368712E-03) number of electron 319.9999990 magnetization augmentation part 24.3175477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 2.2486 1.2143 1.2143 0.8181 0.8181 0.1802 0.1802 free energy = -0.497802173860E+03 energy without entropy= -0.497771493652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7006835E-04 (-0.2617060E-03) number of electron 319.9999990 magnetization augmentation part 24.2837979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0104 2.2643 1.5434 1.4913 0.9439 0.9439 0.5361 0.1801 0.1801 free energy = -0.497802103792E+03 energy without entropy= -0.497758593383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2542148E-03 (-0.7349581E-03) number of electron 319.9999990 magnetization augmentation part 24.2904327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 2.2376 1.5477 1.5477 0.9621 0.9621 0.5093 0.5093 0.1801 0.1801 free energy = -0.497801849577E+03 energy without entropy= -0.497760526663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3699906E-03 (-0.4619537E-03) number of electron 319.9999990 magnetization augmentation part 24.3041868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 2.3957 1.5136 1.2564 1.2564 0.9089 0.9089 0.1801 0.1801 0.4535 0.4535 free energy = -0.497801479586E+03 energy without entropy= -0.497765119590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7243643E-04 (-0.8417027E-04) number of electron 319.9999990 magnetization augmentation part 24.3006780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 2.4375 1.5394 1.5394 1.5991 0.9448 0.8452 0.8452 0.1801 0.1801 0.4614 0.4102 free energy = -0.497801407150E+03 energy without entropy= -0.497763665876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2677552E-08 (-0.3147555E-05) number of electron 319.9999990 magnetization augmentation part 24.3006780 magnetization free energy = -0.497801407147E+03 energy without entropy= -0.497763880493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4097 2 -41.4097 3 -44.6353 4 -44.6353 5 -99.5726 6 -96.1478 7 -99.5726 8 -96.1479 9 -79.4386 10 -75.9077 11 -79.4386 12 -75.9083 13 -79.4909 14 -75.5963 15 -79.4909 16 -75.5954 17 -78.8967 18 -76.2992 19 -78.8967 20 -76.2995 21 -79.1972 22 -76.1240 23 -79.1971 24 -76.1234 25 -78.2110 26 -77.0469 27 -78.2110 28 -77.0468 29 -78.3738 30 -76.5388 31 -78.3738 32 -76.5388 33 -77.3710 34 -77.3346 35 -77.3709 36 -77.3347 37 -80.2610 38 -81.5545 39 -80.2610 40 -81.5545 41 -80.3085 42 -80.9712 43 -80.3085 44 -80.9712 45 -81.5474 46 -79.7219 47 -81.5474 48 -79.7219 49 -42.1539 50 -39.9001 51 -42.1539 52 -39.9001 53 -41.9223 54 -40.2202 55 -41.9223 56 -40.2202 57 -42.0355 58 -39.6924 59 -42.0355 60 -39.6923 61 -42.1074 62 -39.9242 63 -42.1074 64 -39.9242 65 -41.1673 66 -39.7516 67 -41.1672 68 -39.7517 69 -40.3621 70 -41.1525 71 -40.3621 72 -41.1526 73 -42.9131 74 -45.1839 75 -42.9131 76 -45.1839 77 -43.2354 78 -45.3496 79 -43.2354 80 -45.3496 81 -43.0571 82 -44.9787 83 -43.0571 84 -44.9787 85 -43.9596 86 -43.8388 87 -43.9596 88 -43.8388 89 -45.3638 90 -43.0179 91 -45.3638 92 -43.0179 93 -45.2529 94 -42.8530 95 -45.2529 96 -42.8530 E-fermi : -2.0174 XC(G=0): -4.4113 alpha+bet : -3.1374 Fermi energy: -2.0174272500 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0172 2.00000 2 -28.0023 2.00000 3 -26.3083 2.00000 4 -26.2632 2.00000 5 -26.1399 2.00000 6 -26.1011 2.00000 7 -25.6139 2.00000 8 -25.6081 2.00000 9 -25.0138 2.00000 10 -24.9349 2.00000 11 -24.7879 2.00000 12 -24.7726 2.00000 13 -24.7353 2.00000 14 -24.7207 2.00000 15 -24.3302 2.00000 16 -24.3226 2.00000 17 -23.9135 2.00000 18 -23.9127 2.00000 19 -23.8067 2.00000 20 -23.7417 2.00000 21 -23.7360 2.00000 22 -23.6244 2.00000 23 -23.1048 2.00000 24 -23.0552 2.00000 25 -22.9383 2.00000 26 -22.9226 2.00000 27 -22.1547 2.00000 28 -22.1399 2.00000 29 -21.8457 2.00000 30 -21.8440 2.00000 31 -21.6249 2.00000 32 -21.5412 2.00000 33 -21.2785 2.00000 34 -21.1841 2.00000 35 -20.5482 2.00000 36 -20.5234 2.00000 37 -20.4695 2.00000 38 -20.4593 2.00000 39 -20.4108 2.00000 40 -20.2713 2.00000 41 -14.4360 2.00000 42 -14.1244 2.00000 43 -14.0536 2.00000 44 -14.0497 2.00000 45 -14.0397 2.00000 46 -13.9583 2.00000 47 -13.3398 2.00000 48 -13.3165 2.00000 49 -13.1408 2.00000 50 -12.9352 2.00000 51 -12.8396 2.00000 52 -12.5917 2.00000 53 -12.4419 2.00000 54 -12.3096 2.00000 55 -11.7277 2.00000 56 -11.5629 2.00000 57 -11.4168 2.00000 58 -11.4132 2.00000 59 -11.2951 2.00000 60 -11.2002 2.00000 61 -11.1104 2.00000 62 -11.0675 2.00000 63 -10.9097 2.00000 64 -10.8705 2.00000 65 -10.7867 2.00000 66 -10.6405 2.00000 67 -10.5818 2.00000 68 -10.5749 2.00000 69 -10.4478 2.00000 70 -10.3745 2.00000 71 -10.2016 2.00000 72 -10.1661 2.00000 73 -10.0118 2.00000 74 -9.9923 2.00000 75 -9.9668 2.00000 76 -9.8661 2.00000 77 -9.6861 2.00000 78 -9.6383 2.00000 79 -9.6250 2.00000 80 -9.4723 2.00000 81 -9.4694 2.00000 82 -9.4191 2.00000 83 -9.3617 2.00000 84 -9.3082 2.00000 85 -9.0724 2.00000 86 -8.7044 2.00000 87 -8.6345 2.00000 88 -8.6335 2.00000 89 -8.4578 2.00000 90 -8.4107 2.00000 91 -8.2479 2.00000 92 -8.2332 2.00000 93 -8.1607 2.00000 94 -8.1477 2.00000 95 -8.1219 2.00000 96 -8.0271 2.00000 97 -7.9446 2.00000 98 -7.8641 2.00000 99 -7.8353 2.00000 100 -7.7993 2.00000 101 -7.7666 2.00000 102 -7.6905 2.00000 103 -7.6895 2.00000 104 -7.6220 2.00000 105 -7.6138 2.00000 106 -7.5465 2.00000 107 -7.5324 2.00000 108 -7.4139 2.00000 109 -7.3708 2.00000 110 -7.2905 2.00000 111 -7.2704 2.00000 112 -7.2458 2.00000 113 -7.1667 2.00000 114 -7.1068 2.00000 115 -6.9858 2.00000 116 -6.9724 2.00000 117 -6.8120 2.00000 118 -6.7053 2.00000 119 -6.6855 2.00000 120 -6.6670 2.00000 121 -6.6462 2.00000 122 -6.6215 2.00000 123 -6.5201 2.00000 124 -6.4634 2.00000 125 -6.2869 2.00000 126 -6.0680 2.00000 127 -5.7569 2.00000 128 -5.7254 2.00000 129 -5.5902 2.00000 130 -5.5614 2.00000 131 -5.5012 2.00000 132 -5.4765 2.00000 133 -5.3476 2.00000 134 -5.2649 2.00000 135 -5.1689 2.00000 136 -5.1388 2.00000 137 -4.8745 2.00000 138 -4.8378 2.00000 139 -4.8109 2.00000 140 -4.6159 2.00000 141 -4.5975 2.00000 142 -4.5014 2.00000 143 -4.4287 2.00000 144 -4.3869 2.00000 145 -4.2866 2.00000 146 -4.1467 2.00000 147 -4.0796 2.00000 148 -4.0035 2.00000 149 -3.9601 2.00000 150 -3.9533 2.00000 151 -3.8770 2.00000 152 -3.8611 2.00000 153 -3.4685 2.00000 154 -3.3971 2.00000 155 -2.5650 2.00000 156 -2.4897 2.00000 157 -2.3724 2.00000 158 -2.2972 2.00000 159 -2.2371 2.00000 160 -2.0699 1.86236 161 -2.0405 1.48620 162 -1.1187 0.00000 163 -0.7911 0.00000 164 -0.2200 0.00000 165 0.4438 0.00000 166 0.7359 0.00000 167 0.8128 0.00000 168 1.1856 0.00000 169 1.3696 0.00000 170 1.5421 0.00000 171 1.6775 0.00000 172 1.9424 0.00000 173 2.2292 0.00000 174 2.3478 0.00000 175 2.4193 0.00000 176 2.4572 0.00000 177 2.6258 0.00000 178 2.8789 0.00000 179 2.8921 0.00000 180 3.0117 0.00000 181 3.0135 0.00000 182 3.1283 0.00000 183 3.1828 0.00000 184 3.2999 0.00000 185 3.4384 0.00000 186 3.6610 0.00000 187 3.6805 0.00000 188 3.7612 0.00000 189 3.7930 0.00000 190 3.8158 0.00000 191 3.8913 0.00000 192 4.0310 0.00000 193 4.0438 0.00000 194 4.1269 0.00000 195 4.1368 0.00000 196 4.2831 0.00000 197 4.3147 0.00000 198 4.3335 0.00000 199 4.4016 0.00000 200 4.4951 0.00000 201 4.5178 0.00000 202 4.5973 0.00000 203 4.6871 0.00000 204 4.8715 0.00000 205 4.9219 0.00000 206 4.9618 0.00000 207 4.9739 0.00000 208 5.1470 0.00000 209 5.1527 0.00000 210 5.2220 0.00000 211 5.2225 0.00000 212 5.2864 0.00000 213 5.3965 0.00000 214 5.5314 0.00000 215 5.5599 0.00000 216 5.5714 0.00000 217 5.5937 0.00000 218 5.6200 0.00000 219 5.7062 0.00000 220 5.7467 0.00000 221 5.7712 0.00000 222 5.8353 0.00000 223 5.9689 0.00000 224 6.0152 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.0112 2.00000 2 -28.0037 2.00000 3 -26.2972 2.00000 4 -26.2748 2.00000 5 -26.1291 2.00000 6 -26.1098 2.00000 7 -25.6142 2.00000 8 -25.6113 2.00000 9 -24.9782 2.00000 10 -24.9340 2.00000 11 -24.8167 2.00000 12 -24.8105 2.00000 13 -24.7312 2.00000 14 -24.7240 2.00000 15 -24.3837 2.00000 16 -24.3776 2.00000 17 -23.8827 2.00000 18 -23.8785 2.00000 19 -23.7800 2.00000 20 -23.7486 2.00000 21 -23.6657 2.00000 22 -23.6145 2.00000 23 -23.1098 2.00000 24 -23.0860 2.00000 25 -22.9209 2.00000 26 -22.9112 2.00000 27 -22.1485 2.00000 28 -22.1406 2.00000 29 -21.8658 2.00000 30 -21.8638 2.00000 31 -21.5888 2.00000 32 -21.5446 2.00000 33 -21.2533 2.00000 34 -21.2103 2.00000 35 -20.5357 2.00000 36 -20.5228 2.00000 37 -20.4848 2.00000 38 -20.4841 2.00000 39 -20.3586 2.00000 40 -20.2949 2.00000 41 -14.4387 2.00000 42 -14.2695 2.00000 43 -14.0942 2.00000 44 -14.0683 2.00000 45 -14.0233 2.00000 46 -14.0101 2.00000 47 -13.3451 2.00000 48 -13.3352 2.00000 49 -13.1104 2.00000 50 -12.9957 2.00000 51 -12.8047 2.00000 52 -12.6927 2.00000 53 -12.4140 2.00000 54 -12.1139 2.00000 55 -11.7174 2.00000 56 -11.6285 2.00000 57 -11.4647 2.00000 58 -11.4346 2.00000 59 -11.2288 2.00000 60 -11.0773 2.00000 61 -10.9815 2.00000 62 -10.9537 2.00000 63 -10.8273 2.00000 64 -10.7648 2.00000 65 -10.7571 2.00000 66 -10.6979 2.00000 67 -10.6524 2.00000 68 -10.5810 2.00000 69 -10.4434 2.00000 70 -10.4054 2.00000 71 -10.2428 2.00000 72 -10.1905 2.00000 73 -9.9526 2.00000 74 -9.9519 2.00000 75 -9.9103 2.00000 76 -9.7841 2.00000 77 -9.7555 2.00000 78 -9.6800 2.00000 79 -9.6199 2.00000 80 -9.5387 2.00000 81 -9.4547 2.00000 82 -9.3915 2.00000 83 -9.3090 2.00000 84 -9.2965 2.00000 85 -9.0733 2.00000 86 -8.8196 2.00000 87 -8.6741 2.00000 88 -8.6385 2.00000 89 -8.4640 2.00000 90 -8.4196 2.00000 91 -8.2987 2.00000 92 -8.1834 2.00000 93 -8.1523 2.00000 94 -8.1252 2.00000 95 -8.0862 2.00000 96 -8.0755 2.00000 97 -8.0095 2.00000 98 -7.9453 2.00000 99 -7.8651 2.00000 100 -7.8289 2.00000 101 -7.7146 2.00000 102 -7.6728 2.00000 103 -7.6715 2.00000 104 -7.6406 2.00000 105 -7.6320 2.00000 106 -7.5694 2.00000 107 -7.4833 2.00000 108 -7.4418 2.00000 109 -7.3673 2.00000 110 -7.2944 2.00000 111 -7.2611 2.00000 112 -7.2465 2.00000 113 -7.2029 2.00000 114 -7.1224 2.00000 115 -6.9906 2.00000 116 -6.9876 2.00000 117 -6.7726 2.00000 118 -6.7548 2.00000 119 -6.6693 2.00000 120 -6.6590 2.00000 121 -6.6379 2.00000 122 -6.6023 2.00000 123 -6.4554 2.00000 124 -6.4383 2.00000 125 -6.2368 2.00000 126 -6.0974 2.00000 127 -5.8626 2.00000 128 -5.8519 2.00000 129 -5.6520 2.00000 130 -5.6317 2.00000 131 -5.5064 2.00000 132 -5.4814 2.00000 133 -5.3449 2.00000 134 -5.2846 2.00000 135 -5.1154 2.00000 136 -5.1106 2.00000 137 -4.9110 2.00000 138 -4.8931 2.00000 139 -4.7762 2.00000 140 -4.7164 2.00000 141 -4.5543 2.00000 142 -4.4999 2.00000 143 -4.3804 2.00000 144 -4.3698 2.00000 145 -4.2541 2.00000 146 -4.1766 2.00000 147 -4.0695 2.00000 148 -4.0357 2.00000 149 -3.9547 2.00000 150 -3.9358 2.00000 151 -3.8787 2.00000 152 -3.8683 2.00000 153 -3.4506 2.00000 154 -3.4124 2.00000 155 -2.5426 2.00000 156 -2.5059 2.00000 157 -2.2765 2.00000 158 -2.2475 2.00000 159 -2.0683 1.85017 160 -2.0532 1.68839 161 -1.9819 0.31545 162 -1.1065 0.00000 163 -0.6757 0.00000 164 -0.2020 0.00000 165 -0.0986 0.00000 166 0.5061 0.00000 167 0.6153 0.00000 168 1.1817 0.00000 169 1.3947 0.00000 170 1.6939 0.00000 171 1.9356 0.00000 172 1.9714 0.00000 173 2.2979 0.00000 174 2.4205 0.00000 175 2.5240 0.00000 176 2.6924 0.00000 177 2.7662 0.00000 178 2.8251 0.00000 179 2.9643 0.00000 180 3.0344 0.00000 181 3.1574 0.00000 182 3.2035 0.00000 183 3.3737 0.00000 184 3.4635 0.00000 185 3.5408 0.00000 186 3.5627 0.00000 187 3.6036 0.00000 188 3.6679 0.00000 189 3.7867 0.00000 190 3.8231 0.00000 191 3.8809 0.00000 192 3.9077 0.00000 193 3.9674 0.00000 194 3.9787 0.00000 195 4.0913 0.00000 196 4.2137 0.00000 197 4.3129 0.00000 198 4.3308 0.00000 199 4.5090 0.00000 200 4.5388 0.00000 201 4.6349 0.00000 202 4.6386 0.00000 203 4.6891 0.00000 204 4.7369 0.00000 205 4.8351 0.00000 206 4.8536 0.00000 207 4.9892 0.00000 208 4.9944 0.00000 209 5.1462 0.00000 210 5.1553 0.00000 211 5.2499 0.00000 212 5.2877 0.00000 213 5.3590 0.00000 214 5.4249 0.00000 215 5.4258 0.00000 216 5.4892 0.00000 217 5.5656 0.00000 218 5.5715 0.00000 219 5.6885 0.00000 220 5.7123 0.00000 221 5.7785 0.00000 222 5.7928 0.00000 223 5.9346 0.00000 224 5.9369 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0098 2.00000 2 -28.0098 2.00000 3 -26.2884 2.00000 4 -26.2884 2.00000 5 -26.1180 2.00000 6 -26.1180 2.00000 7 -25.6112 2.00000 8 -25.6112 2.00000 9 -24.9734 2.00000 10 -24.9734 2.00000 11 -24.7817 2.00000 12 -24.7817 2.00000 13 -24.7281 2.00000 14 -24.7280 2.00000 15 -24.3269 2.00000 16 -24.3269 2.00000 17 -23.9063 2.00000 18 -23.9063 2.00000 19 -23.8089 2.00000 20 -23.8089 2.00000 21 -23.6493 2.00000 22 -23.6493 2.00000 23 -23.0809 2.00000 24 -23.0809 2.00000 25 -22.9314 2.00000 26 -22.9313 2.00000 27 -22.1478 2.00000 28 -22.1477 2.00000 29 -21.8455 2.00000 30 -21.8455 2.00000 31 -21.5811 2.00000 32 -21.5811 2.00000 33 -21.2361 2.00000 34 -21.2360 2.00000 35 -20.5327 2.00000 36 -20.5324 2.00000 37 -20.4729 2.00000 38 -20.4727 2.00000 39 -20.3320 2.00000 40 -20.3319 2.00000 41 -14.2743 2.00000 42 -14.2743 2.00000 43 -14.0774 2.00000 44 -14.0774 2.00000 45 -14.0172 2.00000 46 -14.0172 2.00000 47 -13.3081 2.00000 48 -13.3081 2.00000 49 -12.9902 2.00000 50 -12.9902 2.00000 51 -12.6846 2.00000 52 -12.6846 2.00000 53 -12.4836 2.00000 54 -12.4836 2.00000 55 -11.5713 2.00000 56 -11.5713 2.00000 57 -11.4113 2.00000 58 -11.4113 2.00000 59 -11.3058 2.00000 60 -11.3058 2.00000 61 -11.0855 2.00000 62 -11.0855 2.00000 63 -10.7705 2.00000 64 -10.7704 2.00000 65 -10.6967 2.00000 66 -10.6967 2.00000 67 -10.6215 2.00000 68 -10.6215 2.00000 69 -10.4525 2.00000 70 -10.4525 2.00000 71 -10.3211 2.00000 72 -10.3211 2.00000 73 -10.0148 2.00000 74 -10.0147 2.00000 75 -9.7502 2.00000 76 -9.7502 2.00000 77 -9.6563 2.00000 78 -9.6563 2.00000 79 -9.5829 2.00000 80 -9.5829 2.00000 81 -9.4736 2.00000 82 -9.4735 2.00000 83 -9.3316 2.00000 84 -9.3315 2.00000 85 -8.9361 2.00000 86 -8.9361 2.00000 87 -8.6668 2.00000 88 -8.6668 2.00000 89 -8.3828 2.00000 90 -8.3828 2.00000 91 -8.1856 2.00000 92 -8.1856 2.00000 93 -8.0917 2.00000 94 -8.0916 2.00000 95 -8.0288 2.00000 96 -8.0287 2.00000 97 -7.9657 2.00000 98 -7.9657 2.00000 99 -7.8871 2.00000 100 -7.8871 2.00000 101 -7.6932 2.00000 102 -7.6931 2.00000 103 -7.6270 2.00000 104 -7.6270 2.00000 105 -7.5601 2.00000 106 -7.5601 2.00000 107 -7.4772 2.00000 108 -7.4772 2.00000 109 -7.3851 2.00000 110 -7.3850 2.00000 111 -7.2954 2.00000 112 -7.2954 2.00000 113 -7.1490 2.00000 114 -7.1489 2.00000 115 -7.0021 2.00000 116 -7.0020 2.00000 117 -6.7515 2.00000 118 -6.7515 2.00000 119 -6.6744 2.00000 120 -6.6743 2.00000 121 -6.6307 2.00000 122 -6.6307 2.00000 123 -6.4530 2.00000 124 -6.4530 2.00000 125 -6.1748 2.00000 126 -6.1747 2.00000 127 -5.7524 2.00000 128 -5.7524 2.00000 129 -5.5754 2.00000 130 -5.5754 2.00000 131 -5.4851 2.00000 132 -5.4851 2.00000 133 -5.3073 2.00000 134 -5.3073 2.00000 135 -5.1665 2.00000 136 -5.1665 2.00000 137 -4.8564 2.00000 138 -4.8564 2.00000 139 -4.6494 2.00000 140 -4.6494 2.00000 141 -4.5624 2.00000 142 -4.5623 2.00000 143 -4.4467 2.00000 144 -4.4466 2.00000 145 -4.2193 2.00000 146 -4.2193 2.00000 147 -4.0439 2.00000 148 -4.0438 2.00000 149 -3.9410 2.00000 150 -3.9407 2.00000 151 -3.8809 2.00000 152 -3.8807 2.00000 153 -3.4326 2.00000 154 -3.4326 2.00000 155 -2.5240 2.00000 156 -2.5238 2.00000 157 -2.2668 2.00000 158 -2.2666 2.00000 159 -2.0579 1.74741 160 -2.0575 1.74288 161 -1.9693 0.17353 162 -1.9693 0.17352 163 -0.1256 0.00000 164 -0.1256 0.00000 165 0.6190 0.00000 166 0.6190 0.00000 167 0.9648 0.00000 168 0.9648 0.00000 169 1.2781 0.00000 170 1.2781 0.00000 171 1.5287 0.00000 172 1.5287 0.00000 173 2.3873 0.00000 174 2.3873 0.00000 175 2.5207 0.00000 176 2.5207 0.00000 177 2.8812 0.00000 178 2.8812 0.00000 179 3.0440 0.00000 180 3.0440 0.00000 181 3.1464 0.00000 182 3.1464 0.00000 183 3.2269 0.00000 184 3.2269 0.00000 185 3.5529 0.00000 186 3.5530 0.00000 187 3.7148 0.00000 188 3.7149 0.00000 189 3.8052 0.00000 190 3.8052 0.00000 191 3.8982 0.00000 192 3.8983 0.00000 193 4.1061 0.00000 194 4.1061 0.00000 195 4.1931 0.00000 196 4.1931 0.00000 197 4.3764 0.00000 198 4.3764 0.00000 199 4.4349 0.00000 200 4.4351 0.00000 201 4.5359 0.00000 202 4.5362 0.00000 203 4.7022 0.00000 204 4.7024 0.00000 205 4.9091 0.00000 206 4.9091 0.00000 207 5.0511 0.00000 208 5.0511 0.00000 209 5.1586 0.00000 210 5.1587 0.00000 211 5.2975 0.00000 212 5.2980 0.00000 213 5.3726 0.00000 214 5.3727 0.00000 215 5.4324 0.00000 216 5.4325 0.00000 217 5.4941 0.00000 218 5.4942 0.00000 219 5.7053 0.00000 220 5.7053 0.00000 221 5.7946 0.00000 222 5.7948 0.00000 223 5.8757 0.00000 224 5.8759 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.0097 2.00000 2 -28.0052 2.00000 3 -26.2963 2.00000 4 -26.2750 2.00000 5 -26.1344 2.00000 6 -26.1054 2.00000 7 -25.6138 2.00000 8 -25.6122 2.00000 9 -24.9620 2.00000 10 -24.9543 2.00000 11 -24.8357 2.00000 12 -24.7815 2.00000 13 -24.7280 2.00000 14 -24.7272 2.00000 15 -24.3990 2.00000 16 -24.3671 2.00000 17 -23.8884 2.00000 18 -23.8694 2.00000 19 -23.7934 2.00000 20 -23.7555 2.00000 21 -23.6359 2.00000 22 -23.6274 2.00000 23 -23.1068 2.00000 24 -23.0893 2.00000 25 -22.9221 2.00000 26 -22.9105 2.00000 27 -22.1469 2.00000 28 -22.1423 2.00000 29 -21.8747 2.00000 30 -21.8593 2.00000 31 -21.5751 2.00000 32 -21.5471 2.00000 33 -21.2699 2.00000 34 -21.2006 2.00000 35 -20.5412 2.00000 36 -20.5182 2.00000 37 -20.4972 2.00000 38 -20.4593 2.00000 39 -20.3813 2.00000 40 -20.2837 2.00000 41 -14.4493 2.00000 42 -14.2607 2.00000 43 -14.0984 2.00000 44 -14.0644 2.00000 45 -14.0261 2.00000 46 -14.0104 2.00000 47 -13.3487 2.00000 48 -13.3157 2.00000 49 -13.0535 2.00000 50 -13.0270 2.00000 51 -12.7914 2.00000 52 -12.7641 2.00000 53 -12.4012 2.00000 54 -12.1493 2.00000 55 -11.6270 2.00000 56 -11.5374 2.00000 57 -11.4517 2.00000 58 -11.4224 2.00000 59 -11.3294 2.00000 60 -11.2598 2.00000 61 -11.0282 2.00000 62 -10.9035 2.00000 63 -10.7970 2.00000 64 -10.7630 2.00000 65 -10.7450 2.00000 66 -10.7022 2.00000 67 -10.6073 2.00000 68 -10.4943 2.00000 69 -10.4629 2.00000 70 -10.3427 2.00000 71 -10.3100 2.00000 72 -10.2694 2.00000 73 -9.9676 2.00000 74 -9.9526 2.00000 75 -9.8446 2.00000 76 -9.7730 2.00000 77 -9.7386 2.00000 78 -9.5995 2.00000 79 -9.5781 2.00000 80 -9.5231 2.00000 81 -9.4555 2.00000 82 -9.4393 2.00000 83 -9.3841 2.00000 84 -9.3170 2.00000 85 -9.0658 2.00000 86 -8.9807 2.00000 87 -8.6669 2.00000 88 -8.6445 2.00000 89 -8.4253 2.00000 90 -8.4131 2.00000 91 -8.2864 2.00000 92 -8.2093 2.00000 93 -8.0904 2.00000 94 -8.0638 2.00000 95 -8.0533 2.00000 96 -8.0276 2.00000 97 -7.9671 2.00000 98 -7.9593 2.00000 99 -7.9247 2.00000 100 -7.8584 2.00000 101 -7.7366 2.00000 102 -7.7306 2.00000 103 -7.6427 2.00000 104 -7.5823 2.00000 105 -7.5568 2.00000 106 -7.5342 2.00000 107 -7.4646 2.00000 108 -7.4228 2.00000 109 -7.3576 2.00000 110 -7.3499 2.00000 111 -7.2987 2.00000 112 -7.2613 2.00000 113 -7.2046 2.00000 114 -7.1893 2.00000 115 -7.0886 2.00000 116 -7.0211 2.00000 117 -6.7692 2.00000 118 -6.7388 2.00000 119 -6.6792 2.00000 120 -6.6766 2.00000 121 -6.6549 2.00000 122 -6.5584 2.00000 123 -6.4330 2.00000 124 -6.3503 2.00000 125 -6.2068 2.00000 126 -6.1768 2.00000 127 -5.8595 2.00000 128 -5.8586 2.00000 129 -5.6401 2.00000 130 -5.6294 2.00000 131 -5.5108 2.00000 132 -5.4894 2.00000 133 -5.3602 2.00000 134 -5.2519 2.00000 135 -5.1154 2.00000 136 -5.1107 2.00000 137 -4.9326 2.00000 138 -4.8752 2.00000 139 -4.7724 2.00000 140 -4.6877 2.00000 141 -4.5260 2.00000 142 -4.5252 2.00000 143 -4.3976 2.00000 144 -4.3966 2.00000 145 -4.2404 2.00000 146 -4.1837 2.00000 147 -4.0611 2.00000 148 -4.0278 2.00000 149 -3.9661 2.00000 150 -3.9384 2.00000 151 -3.8766 2.00000 152 -3.8753 2.00000 153 -3.4558 2.00000 154 -3.4032 2.00000 155 -2.5521 2.00000 156 -2.5048 2.00000 157 -2.2669 2.00000 158 -2.2473 2.00000 159 -2.0660 1.83056 160 -2.0558 1.72247 161 -1.6442 0.00000 162 -1.5953 0.00000 163 -0.6694 0.00000 164 -0.5057 0.00000 165 0.3409 0.00000 166 0.4751 0.00000 167 1.1166 0.00000 168 1.1334 0.00000 169 1.6332 0.00000 170 1.6442 0.00000 171 1.7505 0.00000 172 1.8037 0.00000 173 2.2066 0.00000 174 2.2137 0.00000 175 2.5010 0.00000 176 2.5824 0.00000 177 2.7058 0.00000 178 2.7930 0.00000 179 2.8696 0.00000 180 2.9106 0.00000 181 3.2401 0.00000 182 3.2573 0.00000 183 3.3526 0.00000 184 3.4067 0.00000 185 3.5321 0.00000 186 3.5645 0.00000 187 3.6844 0.00000 188 3.7125 0.00000 189 3.7982 0.00000 190 3.8327 0.00000 191 3.9045 0.00000 192 3.9471 0.00000 193 4.0295 0.00000 194 4.0394 0.00000 195 4.1942 0.00000 196 4.2679 0.00000 197 4.3150 0.00000 198 4.3726 0.00000 199 4.4632 0.00000 200 4.4793 0.00000 201 4.5859 0.00000 202 4.6901 0.00000 203 4.7645 0.00000 204 4.7723 0.00000 205 4.8665 0.00000 206 4.9030 0.00000 207 4.9714 0.00000 208 4.9772 0.00000 209 5.0479 0.00000 210 5.1768 0.00000 211 5.2581 0.00000 212 5.2620 0.00000 213 5.3283 0.00000 214 5.3806 0.00000 215 5.4786 0.00000 216 5.4800 0.00000 217 5.5511 0.00000 218 5.5923 0.00000 219 5.6930 0.00000 220 5.7006 0.00000 221 5.7447 0.00000 222 5.7956 0.00000 223 5.8533 0.00000 224 5.9196 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.676 -0.000 0.002 -0.001 -0.000 0.005 -0.003 9.676 30.931 -0.000 0.010 -0.005 -0.000 0.021 -0.010 -0.000 -0.000 6.923 0.001 -0.000 10.353 0.001 -0.000 0.002 0.010 0.001 6.923 0.001 0.001 10.354 0.002 -0.001 -0.005 -0.000 0.001 6.922 -0.000 0.002 10.351 -0.000 -0.000 10.353 0.001 -0.000 14.565 0.002 -0.001 0.005 0.021 0.001 10.354 0.002 0.002 14.567 0.003 -0.003 -0.010 -0.000 0.002 10.351 -0.001 0.003 14.562 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.002 0.006 -0.000 0.000 0.007 -0.000 0.000 0.001 0.001 -0.000 0.007 0.001 -0.000 0.008 0.002 0.001 0.003 0.000 -0.003 0.008 0.000 -0.004 0.009 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.001 -0.034 0.017 -0.000 0.004 -0.003 0.004 0.004 -0.007 -0.020 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.001 -0.000 0.097 0.001 0.002 -0.010 -0.000 -0.000 0.000 -0.000 0.000 -0.001 -0.007 -0.034 0.001 0.001 0.100 -0.011 -0.000 -0.011 0.001 -0.001 0.001 0.003 0.010 -0.010 0.017 -0.001 0.002 -0.011 0.112 -0.000 0.001 -0.012 -0.006 -0.001 0.004 -0.019 0.004 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.001 0.004 -0.000 0.000 -0.001 -0.006 0.000 0.000 0.001 0.017 0.007 0.003 0.009 0.012 0.004 -0.000 -0.000 0.001 -0.001 -0.000 -0.000 0.000 0.007 0.012 0.002 0.004 0.012 -0.007 0.000 0.000 0.003 0.004 0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.020 0.001 -0.001 0.010 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.012 0.043 -0.006 0.014 -0.001 -0.007 -0.010 0.004 0.001 0.001 -0.001 0.012 0.012 0.010 -0.006 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289652 Edisp (eV): -5.04870 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78491.54618 78078.95290-84769.93918 -90.91048 705.38038 177.26950 Hartree 83125.78065 83234.48287-77270.80125 -80.05754 401.03666 156.48408 E(xc) -1468.20012 -1471.56158 -1472.79462 -0.21060 1.68904 0.25202 Local ************************157697.29318 175.90154 -1045.10648 -339.39665 n-local -844.66432 -843.13093 -849.89765 0.73162 3.32633 -0.36995 augment 202.12745 215.25489 218.89856 -0.34785 -4.00472 0.42184 Kinetic 5994.32033 6179.09712 6238.48724 -5.07157 -60.24518 6.36832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42790 -6.88008 -6.03970 0.00063 0.22345 0.02424 ------------------------------------------------------------------------------------- Total 3.93012 0.93940 -2.05477 0.03575 2.29948 1.05338 in kB 3.39249 0.81089 -1.77368 0.03086 1.98492 0.90928 external pressure = 0.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.643E+01 -.131E+01 0.142E+03 -.588E+01 0.133E+01 -.144E+03 -.619E+00 -.494E-01 0.116E+01 0.285E-03 -.176E-02 0.625E-02 0.643E+01 -.131E+01 0.142E+03 -.588E+01 0.133E+01 -.144E+03 -.619E+00 -.494E-01 0.116E+01 -.599E-03 0.211E-02 0.689E-02 0.214E+01 -.441E+01 -.272E+03 -.231E+01 0.440E+01 0.270E+03 0.132E+00 -.214E-01 0.194E+01 -.258E-03 0.574E-04 -.228E-02 0.214E+01 -.441E+01 -.272E+03 -.231E+01 0.440E+01 0.270E+03 0.132E+00 -.214E-01 0.194E+01 -.267E-03 0.131E-03 -.224E-02 0.636E+01 -.177E+02 -.274E+03 -.778E+01 0.189E+02 0.270E+03 0.158E+01 -.127E+01 0.460E+01 0.286E-04 -.703E-03 0.986E-02 0.699E+01 0.122E+02 0.998E+03 -.815E+01 -.133E+02 -.100E+04 0.142E+01 0.121E+01 0.589E+01 -.232E-02 -.309E-02 0.220E-01 0.636E+01 -.177E+02 -.274E+03 -.778E+01 0.189E+02 0.270E+03 0.158E+01 -.127E+01 0.460E+01 0.237E-03 -.726E-04 0.109E-01 0.699E+01 0.122E+02 0.998E+03 -.815E+01 -.133E+02 -.100E+04 0.142E+01 0.121E+01 0.589E+01 0.194E-02 0.128E-02 -.409E-02 -.165E+03 0.111E+03 -.309E+03 0.196E+03 -.132E+03 0.309E+03 -.317E+02 0.209E+02 -.486E+00 -.130E-03 0.326E-03 0.999E-02 0.201E+03 -.186E+03 0.111E+04 -.231E+03 0.220E+03 -.112E+04 0.296E+02 -.337E+02 0.142E+02 0.665E-02 -.107E-01 0.207E-02 -.165E+03 0.111E+03 -.309E+03 0.196E+03 -.132E+03 0.309E+03 -.317E+02 0.209E+02 -.486E+00 -.110E-03 0.397E-03 0.896E-02 0.201E+03 -.186E+03 0.111E+04 -.231E+03 0.220E+03 -.112E+04 0.296E+02 -.337E+02 0.142E+02 -.102E-01 0.151E-01 0.386E-02 0.157E+02 -.112E+03 -.738E+03 -.193E+02 0.130E+03 0.770E+03 0.357E+01 -.179E+02 -.319E+02 0.329E-03 0.605E-04 0.225E-02 -.422E+01 0.210E+03 0.129E+04 0.566E+01 -.246E+03 -.133E+04 -.149E+01 0.356E+02 0.401E+02 0.343E-03 -.146E-01 -.965E-02 0.157E+02 -.112E+03 -.738E+03 -.193E+02 0.130E+03 0.770E+03 0.357E+01 -.179E+02 -.319E+02 0.406E-03 0.546E-03 0.252E-02 -.422E+01 0.210E+03 0.129E+04 0.566E+01 -.246E+03 -.133E+04 -.149E+01 0.356E+02 0.401E+02 0.774E-03 0.108E-01 0.246E-02 -.266E+02 -.147E+03 0.183E+03 0.321E+02 0.173E+03 -.225E+03 -.561E+01 -.260E+02 0.418E+02 0.333E-03 -.112E-02 0.169E-01 0.651E+02 0.121E+03 0.552E+03 -.727E+02 -.137E+03 -.521E+03 0.761E+01 0.158E+02 -.304E+02 -.455E-02 -.106E-01 0.289E-01 -.266E+02 -.147E+03 0.183E+03 0.321E+02 0.173E+03 -.225E+03 -.561E+01 -.260E+02 0.418E+02 0.862E-03 0.133E-02 0.180E-01 0.651E+02 0.121E+03 0.552E+03 -.727E+02 -.137E+03 -.521E+03 0.761E+01 0.158E+02 -.304E+02 0.348E-02 0.810E-02 0.162E-02 0.193E+03 0.130E+03 -.249E+03 -.228E+03 -.157E+03 0.246E+03 0.355E+02 0.265E+02 0.383E+01 -.213E-04 -.638E-03 0.109E-01 -.264E+03 -.858E+02 0.997E+03 0.302E+03 0.103E+03 -.999E+03 -.375E+02 -.166E+02 0.251E+01 0.118E-01 0.696E-02 0.109E-01 0.193E+03 0.130E+03 -.249E+03 -.228E+03 -.157E+03 0.246E+03 0.355E+02 0.265E+02 0.383E+01 0.204E-03 -.681E-03 0.125E-01 -.264E+03 -.858E+02 0.997E+03 0.302E+03 0.103E+03 -.999E+03 -.375E+02 -.166E+02 0.251E+01 -.717E-02 -.566E-02 0.204E-02 -.157E+02 -.253E+02 0.217E+03 -.570E+00 0.327E+02 -.253E+03 0.161E+02 -.745E+01 0.357E+02 -.851E-03 -.219E-02 0.217E-01 0.266E+02 0.334E+02 0.591E+03 -.182E+02 -.432E+02 -.562E+03 -.861E+01 0.975E+01 -.289E+02 0.396E-02 -.921E-02 0.143E-01 -.157E+02 -.254E+02 0.217E+03 -.570E+00 0.327E+02 -.253E+03 0.161E+02 -.745E+01 0.357E+02 0.198E-03 0.237E-02 0.199E-01 0.267E+02 0.334E+02 0.591E+03 -.182E+02 -.432E+02 -.562E+03 -.861E+01 0.975E+01 -.289E+02 -.518E-02 0.980E-02 0.179E-01 -.378E+02 0.405E+02 0.479E+02 0.743E+02 -.558E+02 -.519E+02 -.364E+02 0.152E+02 0.398E+01 -.104E-02 0.183E-02 0.195E-01 0.459E+02 -.509E+02 0.756E+03 -.700E+02 0.582E+02 -.742E+03 0.240E+02 -.737E+01 -.140E+02 0.348E-02 0.142E-01 0.137E-01 -.378E+02 0.405E+02 0.479E+02 0.743E+02 -.558E+02 -.519E+02 -.364E+02 0.152E+02 0.398E+01 -.852E-04 -.179E-02 0.199E-01 0.459E+02 -.508E+02 0.756E+03 -.700E+02 0.582E+02 -.742E+03 0.240E+02 -.737E+01 -.140E+02 -.312E-02 -.120E-01 0.128E-01 0.499E+02 -.132E+02 0.201E+03 -.711E+02 0.298E+02 -.173E+03 0.208E+02 -.165E+02 -.289E+02 0.505E-03 -.112E-02 0.154E-01 -.382E+02 -.289E+01 0.492E+03 0.221E+02 -.111E+02 -.465E+03 0.159E+02 0.138E+02 -.270E+02 0.410E-02 -.203E-02 0.243E-01 0.499E+02 -.132E+02 0.201E+03 -.711E+02 0.298E+02 -.173E+03 0.208E+02 -.165E+02 -.289E+02 -.190E-03 0.158E-02 0.264E-01 -.382E+02 -.289E+01 0.492E+03 0.221E+02 -.111E+02 -.465E+03 0.159E+02 0.138E+02 -.270E+02 -.296E-02 0.131E-02 0.124E-01 0.186E+02 0.137E+02 -.758E+03 -.301E+02 -.126E+02 0.785E+03 0.113E+02 -.959E+00 -.267E+02 -.116E-03 -.858E-04 -.303E-02 -.353E+02 -.446E+01 -.101E+04 0.152E+02 0.327E+02 0.995E+03 0.201E+02 -.283E+02 0.167E+02 0.785E-04 -.974E-03 -.108E-01 0.186E+02 0.137E+02 -.758E+03 -.301E+02 -.126E+02 0.785E+03 0.113E+02 -.959E+00 -.267E+02 -.870E-04 0.231E-03 -.312E-02 -.353E+02 -.446E+01 -.101E+04 0.152E+02 0.327E+02 0.995E+03 0.201E+02 -.283E+02 0.167E+02 0.900E-04 -.920E-03 -.107E-01 0.736E+00 -.182E+02 -.821E+03 0.102E+02 0.921E+01 0.852E+03 -.108E+02 0.915E+01 -.308E+02 -.418E-03 -.607E-04 -.438E-02 -.145E+02 0.545E+01 -.104E+04 0.503E+02 0.502E+01 0.104E+04 -.358E+02 -.105E+02 -.683E+01 -.129E-02 0.456E-03 -.921E-02 0.736E+00 -.182E+02 -.821E+03 0.102E+02 0.921E+01 0.852E+03 -.108E+02 0.915E+01 -.308E+02 -.380E-03 -.325E-03 -.428E-02 -.145E+02 0.545E+01 -.104E+04 0.503E+02 0.502E+01 0.104E+04 -.358E+02 -.105E+02 -.683E+01 -.128E-02 0.429E-03 -.933E-02 0.140E+02 -.621E+02 -.106E+04 -.166E+02 0.842E+02 0.103E+04 0.269E+01 -.221E+02 0.370E+02 -.130E-02 -.624E-03 -.106E-01 -.118E+02 0.415E+01 -.496E+03 0.142E+02 -.341E+01 0.525E+03 -.242E+01 -.694E+00 -.292E+02 0.192E-04 0.258E-03 0.387E-02 0.140E+02 -.621E+02 -.106E+04 -.166E+02 0.842E+02 0.103E+04 0.269E+01 -.221E+02 0.370E+02 -.130E-02 -.676E-03 -.106E-01 -.118E+02 0.415E+01 -.496E+03 0.142E+02 -.341E+01 0.525E+03 -.242E+01 -.694E+00 -.292E+02 0.104E-03 0.393E-04 0.312E-02 0.312E+01 -.285E+02 -.485E+02 -.482E+01 0.326E+02 0.554E+02 0.173E+01 -.410E+01 -.694E+01 -.202E-03 -.264E-04 0.341E-02 0.183E+01 0.196E+02 0.184E+03 0.302E+00 -.227E+02 -.190E+03 -.209E+01 0.317E+01 0.586E+01 0.139E-02 -.209E-02 0.100E-02 0.312E+01 -.285E+02 -.485E+02 -.482E+01 0.326E+02 0.554E+02 0.173E+01 -.410E+01 -.694E+01 -.137E-03 0.311E-03 0.310E-02 0.183E+01 0.196E+02 0.184E+03 0.302E+00 -.227E+02 -.190E+03 -.209E+01 0.317E+01 0.586E+01 -.228E-02 0.261E-02 0.328E-02 -.557E+02 0.316E+02 0.205E+02 0.622E+02 -.365E+02 -.193E+02 -.650E+01 0.494E+01 -.112E+01 0.542E-04 -.581E-03 0.357E-02 0.428E+02 -.200E+02 0.122E+03 -.480E+02 0.248E+02 -.124E+03 0.538E+01 -.470E+01 0.153E+01 0.377E-03 -.201E-02 0.337E-02 -.557E+02 0.316E+02 0.205E+02 0.622E+02 -.365E+02 -.193E+02 -.650E+01 0.494E+01 -.112E+01 0.297E-03 0.221E-03 0.343E-02 0.428E+02 -.200E+02 0.122E+03 -.480E+02 0.248E+02 -.124E+03 0.538E+01 -.470E+01 0.153E+01 -.419E-03 0.184E-02 0.170E-02 0.501E+02 0.326E+02 0.239E+02 -.572E+02 -.367E+02 -.246E+02 0.696E+01 0.415E+01 0.710E+00 -.683E-04 0.353E-03 0.338E-02 -.309E+02 -.277E+02 0.124E+03 0.368E+02 0.317E+02 -.124E+03 -.582E+01 -.403E+01 0.451E-01 0.117E-02 0.203E-02 0.140E-02 0.501E+02 0.326E+02 0.239E+02 -.572E+02 -.367E+02 -.246E+02 0.696E+01 0.415E+01 0.710E+00 0.460E-04 -.263E-03 0.335E-02 -.309E+02 -.277E+02 0.124E+03 0.368E+02 0.317E+02 -.124E+03 -.582E+01 -.403E+01 0.451E-01 -.102E-02 -.180E-02 0.310E-02 0.218E+02 -.516E+02 -.188E+02 -.237E+02 0.590E+02 0.215E+02 0.181E+01 -.745E+01 -.270E+01 0.120E-04 0.459E-04 0.293E-02 -.148E+02 0.264E+02 0.194E+03 0.158E+02 -.323E+02 -.199E+03 -.106E+01 0.579E+01 0.505E+01 0.109E-02 0.374E-02 0.179E-02 0.218E+02 -.516E+02 -.188E+02 -.237E+02 0.590E+02 0.215E+02 0.181E+01 -.745E+01 -.270E+01 0.125E-03 -.349E-03 0.327E-02 -.148E+02 0.264E+02 0.194E+03 0.158E+02 -.323E+02 -.199E+03 -.106E+01 0.579E+01 0.505E+01 -.899E-03 -.298E-02 0.126E-02 -.655E+02 0.389E+01 0.572E+02 0.739E+02 -.478E+01 -.585E+02 -.804E+01 0.895E+00 0.134E+01 -.250E-03 -.207E-03 0.255E-02 0.135E+01 -.287E+01 0.156E+03 -.429E+01 0.346E+01 -.161E+03 0.305E+01 -.582E+00 0.495E+01 0.218E-02 -.555E-03 0.507E-02 -.655E+02 0.389E+01 0.572E+02 0.739E+02 -.478E+01 -.585E+02 -.804E+01 0.895E+00 0.134E+01 0.684E-04 0.200E-03 0.459E-02 0.135E+01 -.287E+01 0.156E+03 -.429E+01 0.346E+01 -.161E+03 0.305E+01 -.582E+00 0.495E+01 -.104E-02 0.245E-03 0.789E-03 0.322E+02 0.344E+02 0.937E+02 -.350E+02 -.389E+02 -.984E+02 0.275E+01 0.440E+01 0.479E+01 0.357E-03 0.232E-03 0.202E-02 -.649E+02 -.379E+02 0.108E+03 0.720E+02 0.421E+02 -.110E+03 -.709E+01 -.399E+01 0.132E+01 0.104E-03 0.241E-04 0.367E-02 0.322E+02 0.344E+02 0.937E+02 -.350E+02 -.389E+02 -.984E+02 0.275E+01 0.440E+01 0.479E+01 -.170E-03 -.155E-04 0.485E-02 -.649E+02 -.379E+02 0.108E+03 0.720E+02 0.421E+02 -.110E+03 -.709E+01 -.399E+01 0.132E+01 -.388E-03 -.235E-03 0.229E-02 0.139E+02 -.164E+02 -.615E+02 -.152E+02 0.202E+02 0.573E+02 0.140E+01 -.384E+01 0.431E+01 -.764E-04 -.573E-04 0.372E-03 0.244E+02 0.713E+02 -.210E+03 -.276E+02 -.783E+02 0.213E+03 0.313E+01 0.698E+01 -.321E+01 -.227E-04 -.199E-03 -.207E-02 0.139E+02 -.164E+02 -.615E+02 -.152E+02 0.202E+02 0.573E+02 0.140E+01 -.384E+01 0.431E+01 -.728E-04 0.512E-05 0.312E-03 0.244E+02 0.713E+02 -.210E+03 -.276E+02 -.783E+02 0.213E+03 0.313E+01 0.698E+01 -.321E+01 -.218E-04 -.199E-03 -.205E-02 -.370E+02 0.218E+02 -.882E+02 0.423E+02 -.256E+02 0.858E+02 -.517E+01 0.369E+01 0.247E+01 0.167E-04 0.350E-04 -.959E-04 -.841E+02 -.891E+00 -.185E+03 0.925E+02 0.773E+00 0.185E+03 -.830E+01 0.173E+00 -.101E+01 0.142E-04 -.703E-04 -.198E-02 -.370E+02 0.218E+02 -.882E+02 0.423E+02 -.256E+02 0.858E+02 -.517E+01 0.369E+01 0.247E+01 0.264E-04 0.107E-03 -.934E-04 -.841E+02 -.891E+00 -.185E+03 0.925E+02 0.773E+00 0.185E+03 -.830E+01 0.173E+00 -.101E+01 0.165E-04 -.638E-04 -.196E-02 0.353E+02 0.143E+02 -.103E+03 -.404E+02 -.175E+02 0.100E+03 0.510E+01 0.320E+01 0.260E+01 0.158E-03 0.208E-03 -.261E-03 0.742E+02 -.235E+02 -.207E+03 -.814E+02 0.257E+02 0.211E+03 0.723E+01 -.218E+01 -.310E+01 0.182E-03 0.891E-04 -.189E-02 0.353E+02 0.143E+02 -.103E+03 -.404E+02 -.175E+02 0.100E+03 0.510E+01 0.320E+01 0.260E+01 0.161E-03 0.147E-03 -.257E-03 0.742E+02 -.235E+02 -.207E+03 -.814E+02 0.257E+02 0.211E+03 0.723E+01 -.218E+01 -.310E+01 0.183E-03 0.843E-04 -.191E-02 -.625E+01 -.547E+02 -.751E+02 0.722E+01 0.613E+02 0.704E+02 -.101E+01 -.662E+01 0.455E+01 -.612E-04 -.218E-03 -.211E-03 0.426E+01 0.472E+02 -.126E+03 -.565E+01 -.529E+02 0.122E+03 0.137E+01 0.567E+01 0.405E+01 -.299E-04 -.111E-03 -.141E-02 -.625E+01 -.547E+02 -.751E+02 0.722E+01 0.613E+02 0.704E+02 -.101E+01 -.662E+01 0.455E+01 -.529E-04 -.265E-03 -.153E-03 0.426E+01 0.472E+02 -.126E+03 -.565E+01 -.529E+02 0.122E+03 0.137E+01 0.567E+01 0.405E+01 -.266E-04 -.101E-03 -.144E-02 0.673E+02 0.198E+02 -.228E+03 -.736E+02 -.221E+02 0.233E+03 0.638E+01 0.235E+01 -.459E+01 -.172E-04 -.661E-04 -.206E-02 0.354E+02 0.555E+01 -.214E+02 -.418E+02 -.645E+01 0.174E+02 0.644E+01 0.939E+00 0.399E+01 0.120E-03 0.138E-03 0.152E-02 0.673E+02 0.198E+02 -.228E+03 -.736E+02 -.221E+02 0.233E+03 0.638E+01 0.235E+01 -.459E+01 -.147E-04 -.705E-04 -.206E-02 0.354E+02 0.555E+01 -.214E+02 -.418E+02 -.645E+01 0.174E+02 0.644E+01 0.939E+00 0.399E+01 0.148E-03 0.951E-04 0.135E-02 -.703E+02 0.107E+02 -.224E+03 0.772E+02 -.125E+02 0.228E+03 -.703E+01 0.174E+01 -.390E+01 -.219E-03 0.108E-03 -.195E-02 -.325E+02 0.466E+01 -.153E+02 0.383E+02 -.547E+01 0.108E+02 -.593E+01 0.785E+00 0.454E+01 -.123E-03 -.212E-04 0.151E-02 -.703E+02 0.107E+02 -.224E+03 0.772E+02 -.125E+02 0.228E+03 -.703E+01 0.174E+01 -.390E+01 -.218E-03 0.113E-03 -.195E-02 -.325E+02 0.466E+01 -.153E+02 0.383E+02 -.547E+01 0.108E+02 -.593E+01 0.785E+00 0.454E+01 -.129E-03 0.265E-04 0.171E-02 ----------------------------------------------------------------------------------------------- -.284E+02 0.597E+02 0.402E+02 0.625E-12 0.448E-12 0.163E-11 0.284E+02 -.597E+02 -.405E+02 -.466E-02 -.152E-02 0.373E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09770 -0.07477 15.19978 -0.055878 -0.036979 -0.024483 3.50754 4.87552 15.19978 -0.055878 -0.036979 -0.024483 6.79246 9.07909 21.06998 -0.046100 -0.045669 0.160922 3.18723 4.12879 21.06998 -0.046100 -0.045669 0.160922 3.19344 8.10723 18.53432 0.156049 -0.052449 -0.100686 3.93285 1.80174 12.48771 0.253553 0.065241 -0.138015 6.79867 3.15694 18.53432 0.156049 -0.052449 -0.100686 0.32761 6.75203 12.48771 0.253553 0.065241 -0.138015 0.80429 2.26961 18.71439 -0.118402 0.017316 0.002189 6.57021 7.83178 12.25847 -0.368286 0.324052 -0.000517 4.40952 7.21990 18.71439 -0.118402 0.017316 0.002189 2.96498 2.88148 12.25847 -0.368286 0.324052 -0.000517 3.08673 8.95144 19.79608 0.018241 0.056577 0.185434 3.96666 0.82331 11.42969 -0.048589 -0.360813 -0.262564 6.69197 4.00114 19.79608 0.018241 0.056577 0.185434 0.36143 5.77360 11.42969 -0.048589 -0.360813 -0.262564 3.37577 8.92120 17.34475 -0.031157 0.082844 0.094747 3.57720 1.12174 13.82734 0.029542 -0.130718 0.434074 6.98100 3.97090 17.34475 -0.031157 0.082844 0.094747 -0.02804 6.07203 13.82734 0.029542 -0.130718 0.434074 1.98859 7.25126 18.48954 -0.097261 -0.184152 0.173664 5.29522 2.40710 12.70779 0.181538 0.114791 0.034512 5.59383 2.30096 18.48954 -0.097261 -0.184152 0.173664 1.68998 7.35740 12.70779 0.181538 0.114791 0.034512 1.47380 0.81598 16.35212 -0.089899 -0.076396 -0.041152 5.41671 9.05192 14.26863 -0.091813 -0.026618 0.065009 5.07904 5.76628 16.35212 -0.089899 -0.076396 -0.041152 1.81147 4.10163 14.26863 -0.091813 -0.026618 0.065009 2.36068 4.93406 17.00713 0.118350 -0.076091 -0.018561 4.91466 4.82908 13.80251 -0.113984 -0.045970 -0.159067 5.96591 -0.01624 17.00713 0.118350 -0.076091 -0.018561 1.30942 9.77937 13.80251 -0.113984 -0.045970 -0.159067 0.44981 7.81824 15.79251 -0.321396 0.120639 -0.068658 6.65529 1.96404 14.82276 -0.234301 -0.193358 -0.207925 4.05504 2.86794 15.79251 -0.321396 0.120639 -0.068658 3.05006 6.91434 14.82276 -0.234301 -0.193358 -0.207925 1.05316 0.49627 20.49870 -0.202946 0.119454 -0.061086 1.04853 8.02646 22.20336 0.020307 -0.129764 0.314078 4.65839 5.44657 20.49870 -0.202946 0.119454 -0.061086 4.65376 3.07617 22.20336 0.020307 -0.129764 0.314078 1.50393 5.23914 20.77615 0.172917 0.155081 -0.064161 1.98066 2.56134 21.99983 -0.101516 0.015078 -0.022196 5.10916 0.28885 20.77615 0.172917 0.155081 -0.064161 5.58589 7.51163 21.99983 -0.101516 0.015078 -0.022196 3.13905 5.30196 23.05774 0.012161 0.088301 -0.202238 3.25381 2.91490 19.48948 -0.006863 0.047456 -0.112264 6.74428 0.35167 23.05774 0.012161 0.088301 -0.202238 6.85904 7.86520 19.48948 -0.006863 0.047456 -0.112264 1.28633 1.28236 17.18779 -0.000850 0.051542 0.020491 5.71750 8.60036 13.41384 0.060890 0.011540 -0.012110 4.89157 6.23266 17.18779 -0.000850 0.051542 0.020491 2.11226 3.65007 13.41384 0.060890 0.011540 -0.012110 2.24379 0.23452 16.51307 0.005732 -0.006186 0.056723 4.68492 9.70018 14.04239 0.154769 0.044277 -0.039315 5.84903 5.18481 16.51307 0.005732 -0.006186 0.056723 1.07969 4.74989 14.04239 0.154769 0.044277 -0.039315 1.51021 4.45090 16.93028 -0.054179 0.071802 -0.095649 5.74675 5.38956 13.79115 0.059987 -0.024490 -0.019663 5.11544 9.40119 16.93028 -0.054179 0.071802 -0.095649 2.14151 0.43926 13.79115 0.059987 -0.024490 -0.019663 2.12207 5.82792 17.33175 -0.053638 0.016884 -0.010620 5.06196 4.08788 13.16188 -0.076225 -0.056788 0.059656 5.72730 0.87763 17.33175 -0.053638 0.016884 -0.010620 1.45673 9.03817 13.16188 -0.076225 -0.056788 0.059656 1.40727 7.70761 15.62286 0.372520 0.031460 0.010387 6.11784 2.07944 13.93741 0.091367 -0.017486 0.111196 5.01250 2.75731 15.62286 0.372520 0.031460 0.010387 2.51261 7.02973 13.93741 0.091367 -0.017486 0.111196 0.07594 7.19078 15.09360 0.019390 -0.085584 0.064032 0.28363 2.43876 14.65484 0.071321 0.175921 0.083945 3.68117 2.24049 15.09360 0.019390 -0.085584 0.064032 3.88887 7.38905 14.65484 0.071321 0.175921 0.083945 0.82252 1.16723 19.74252 0.076860 -0.089509 0.106606 0.70278 7.19910 22.59106 -0.059486 -0.021614 -0.144892 4.42775 6.11753 19.74252 0.076860 -0.089509 0.106606 4.30802 2.24881 22.59106 -0.059486 -0.021614 -0.144892 1.81846 9.84918 20.12294 0.167965 -0.059051 0.043393 2.01245 7.99189 22.32988 0.132444 0.062802 -0.282403 5.42370 4.89889 20.12294 0.167965 -0.059051 0.043393 5.61769 3.04160 22.32988 0.132444 0.062802 -0.282403 0.71610 4.74787 20.35673 -0.027068 -0.008247 -0.107080 1.11003 2.81479 22.36195 0.075792 0.034271 0.052773 4.32133 -0.20243 20.35673 -0.027068 -0.008247 -0.107080 4.71526 7.76508 22.36195 0.075792 0.034271 0.052773 1.62390 6.03912 20.21692 -0.028535 -0.002752 -0.143496 1.76234 1.76011 21.42464 0.005543 0.052292 0.005807 5.22913 1.08883 20.21692 -0.028535 -0.002752 -0.143496 5.36758 6.71041 21.42464 0.005543 0.052292 0.005807 2.39672 5.01067 23.62202 0.053150 0.002187 0.088932 2.41883 2.79231 18.96381 0.072983 0.047273 0.047756 6.00195 0.06037 23.62202 0.053150 0.002187 0.088932 6.02406 7.74261 18.96381 0.072983 0.047273 0.047756 0.35374 0.13333 23.54452 -0.098521 -0.068005 0.045943 0.43369 7.76364 18.88187 -0.056474 -0.010395 0.076536 3.95898 5.08362 23.54452 -0.098521 -0.068005 0.045943 4.03892 2.81334 18.88187 -0.056474 -0.010395 0.076536 ----------------------------------------------------------------------------------- total drift: 0.001218 0.000020 0.001132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8501084483 eV energy without entropy= -502.8125817946 energy(sigma->0) = -502.83134512 d Force = 0.6604673E-01[ 0.396E-01, 0.925E-01] d Energy = 0.6642508E-01-0.378E-03 d Force = 0.3687256E+02[ 0.385E+02, 0.352E+02] d Ewald = 0.3687698E+02-0.441E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5885671E+00 (-0.3113724E+02) number of electron 319.9999990 magnetization augmentation part 24.3288539 magnetization free energy = -0.497212840036E+03 energy without entropy= -0.497191602643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8351279E+00 (-0.6584103E+00) number of electron 319.9999991 magnetization augmentation part 24.0738529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4971 0.4971 free energy = -0.498047967980E+03 energy without entropy= -0.497994272695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.9242473E-01 (-0.2108164E+00) number of electron 319.9999990 magnetization augmentation part 24.4657280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 0.9968 0.2551 free energy = -0.497955543246E+03 energy without entropy= -0.497955473131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1537029E+00 (-0.1230078E-01) number of electron 319.9999990 magnetization augmentation part 24.3442628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 0.2710 0.9050 1.2862 free energy = -0.497801840302E+03 energy without entropy= -0.497783959477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2352943E-01 (-0.9170651E-01) number of electron 319.9999990 magnetization augmentation part 24.3283673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 2.0829 0.9384 0.2703 0.3854 free energy = -0.497825369729E+03 energy without entropy= -0.497805932316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4687387E-01 (-0.4050870E-02) number of electron 319.9999991 magnetization augmentation part 24.2792226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 2.0661 0.9882 0.2669 0.6606 0.6606 free energy = -0.497778495858E+03 energy without entropy= -0.497741805839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4269062E-02 (-0.8600714E-01) number of electron 319.9999990 magnetization augmentation part 24.3329484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 2.1281 0.8569 0.8569 0.2667 0.5223 0.5223 free energy = -0.497782764919E+03 energy without entropy= -0.497763949005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2280310E-01 (-0.1427892E-02) number of electron 319.9999990 magnetization augmentation part 24.3322600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 2.1159 0.9043 0.9043 0.7844 0.6163 0.6163 0.2667 free energy = -0.497759961822E+03 energy without entropy= -0.497740782821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3912551E-02 (-0.2325268E-01) number of electron 319.9999991 magnetization augmentation part 24.2740203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 1.7220 1.5132 1.5132 0.7795 0.7795 0.2668 0.4753 0.4753 free energy = -0.497756049271E+03 energy without entropy= -0.497716720968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6404836E-02 (-0.3002670E-01) number of electron 319.9999991 magnetization augmentation part 24.3192840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 2.1515 2.1515 1.0735 0.8381 0.8381 0.4771 0.4771 0.2668 0.4303 free energy = -0.497749644435E+03 energy without entropy= -0.497722859359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6961843E-02 (-0.4318957E-03) number of electron 319.9999991 magnetization augmentation part 24.3225445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 2.3462 1.7955 1.1247 0.8110 0.8110 0.6887 0.6887 0.2668 0.4665 0.4665 free energy = -0.497742682592E+03 energy without entropy= -0.497714314626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1394601E-02 (-0.1522980E-03) number of electron 319.9999991 magnetization augmentation part 24.2917846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 2.4255 1.4452 1.4452 1.2782 0.9874 0.6924 0.6924 0.4664 0.4664 0.2667 0.2901 free energy = -0.497744077194E+03 energy without entropy= -0.497705078903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2363874E-02 (-0.3548143E-02) number of electron 319.9999991 magnetization augmentation part 24.3153242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 2.4646 1.5667 1.5667 1.4965 0.8904 0.8904 0.4655 0.4655 0.6268 0.6268 0.2669 0.2431 free energy = -0.497741713320E+03 energy without entropy= -0.497709545758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4364705E-03 (-0.3411472E-04) number of electron 319.9999991 magnetization augmentation part 24.3070740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 2.5561 1.9811 1.5350 1.5350 1.0705 0.4652 0.4652 0.8261 0.8261 0.6698 0.6698 0.2669 0.2504 free energy = -0.497741276849E+03 energy without entropy= -0.497705608040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1500111E-03 (-0.1274620E-03) number of electron 319.9999991 magnetization augmentation part 24.3028714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 2.8423 2.5353 1.4711 1.4711 1.1657 1.1657 0.4652 0.4652 0.8505 0.8505 0.6456 0.6456 0.2669 0.2511 free energy = -0.497741126838E+03 energy without entropy= -0.497703754885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1113785E-04 (-0.4182226E-05) number of electron 319.9999991 magnetization augmentation part 24.3061556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 2.9814 2.4509 1.4646 1.4646 1.1675 1.1675 0.8653 0.8653 0.4652 0.4652 0.7157 0.6372 0.6372 0.2669 0.2511 free energy = -0.497741137976E+03 energy without entropy= -0.497705016557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2215323E-04 (-0.4369495E-05) number of electron 319.9999991 magnetization augmentation part 24.3047012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 3.3002 2.4947 1.5495 1.5495 1.3734 1.3734 0.9417 0.9417 0.4652 0.4652 0.8535 0.8535 0.6480 0.6480 0.2669 0.2511 free energy = -0.497741160129E+03 energy without entropy= -0.497704505948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2152337E-06 (-0.5427586E-05) number of electron 319.9999991 magnetization augmentation part 24.3047012 magnetization free energy = -0.497741160344E+03 energy without entropy= -0.497704926985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4664 2 -41.4664 3 -44.7507 4 -44.7507 5 -99.7022 6 -96.0944 7 -99.7021 8 -96.0944 9 -79.5848 10 -75.9176 11 -79.5849 12 -75.9167 13 -79.5324 14 -75.5466 15 -79.5324 16 -75.5480 17 -78.9419 18 -76.2472 19 -78.9419 20 -76.2469 21 -79.4629 22 -76.0490 23 -79.4628 24 -76.0499 25 -78.2426 26 -77.1050 27 -78.2427 28 -77.1050 29 -78.5268 30 -76.4795 31 -78.5268 32 -76.4792 33 -77.3769 34 -77.3473 35 -77.3768 36 -77.3474 37 -80.3967 38 -81.5315 39 -80.3968 40 -81.5315 41 -80.4422 42 -80.9757 43 -80.4422 44 -80.9757 45 -81.5461 46 -79.8695 47 -81.5461 48 -79.8696 49 -42.1905 50 -39.9533 51 -42.1906 52 -39.9531 53 -41.9323 54 -40.2767 55 -41.9324 56 -40.2766 57 -42.2356 58 -39.7309 59 -42.2356 60 -39.7308 61 -42.2370 62 -39.8510 63 -42.2369 64 -39.8510 65 -41.1518 66 -39.6710 67 -41.1516 68 -39.6713 69 -40.4532 70 -41.1584 71 -40.4530 72 -41.1587 73 -43.0042 74 -44.9364 75 -43.0043 76 -44.9364 77 -43.4917 78 -45.1450 79 -43.4917 80 -45.1450 81 -43.2843 82 -44.9809 83 -43.2843 84 -44.9809 85 -43.8872 86 -43.9053 87 -43.8872 88 -43.9053 89 -45.4079 90 -43.1880 91 -45.4079 92 -43.1881 93 -45.2143 94 -43.0332 95 -45.2143 96 -43.0332 E-fermi : -1.9907 XC(G=0): -4.4036 alpha+bet : -3.1374 Fermi energy: -1.9907325730 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1303 2.00000 2 -28.1150 2.00000 3 -26.2654 2.00000 4 -26.2270 2.00000 5 -26.0383 2.00000 6 -26.0086 2.00000 7 -25.6410 2.00000 8 -25.6319 2.00000 9 -25.1216 2.00000 10 -25.0260 2.00000 11 -24.9201 2.00000 12 -24.9182 2.00000 13 -24.8076 2.00000 14 -24.7935 2.00000 15 -24.4832 2.00000 16 -24.4792 2.00000 17 -24.1245 2.00000 18 -24.1162 2.00000 19 -23.8474 2.00000 20 -23.8425 2.00000 21 -23.7662 2.00000 22 -23.7131 2.00000 23 -23.2524 2.00000 24 -23.2135 2.00000 25 -22.9766 2.00000 26 -22.9542 2.00000 27 -22.1801 2.00000 28 -22.1644 2.00000 29 -21.8262 2.00000 30 -21.8233 2.00000 31 -21.6857 2.00000 32 -21.5992 2.00000 33 -21.2574 2.00000 34 -21.1619 2.00000 35 -20.6517 2.00000 36 -20.6066 2.00000 37 -20.4904 2.00000 38 -20.4428 2.00000 39 -20.3779 2.00000 40 -20.2207 2.00000 41 -14.5368 2.00000 42 -14.0879 2.00000 43 -14.0593 2.00000 44 -14.0295 2.00000 45 -13.7905 2.00000 46 -13.7808 2.00000 47 -13.4177 2.00000 48 -13.3510 2.00000 49 -13.2040 2.00000 50 -13.0178 2.00000 51 -12.9929 2.00000 52 -12.7447 2.00000 53 -12.5758 2.00000 54 -12.4583 2.00000 55 -11.7773 2.00000 56 -11.6457 2.00000 57 -11.4994 2.00000 58 -11.4972 2.00000 59 -11.3886 2.00000 60 -11.2828 2.00000 61 -11.2113 2.00000 62 -11.1900 2.00000 63 -10.9896 2.00000 64 -10.8823 2.00000 65 -10.8464 2.00000 66 -10.7368 2.00000 67 -10.6275 2.00000 68 -10.5443 2.00000 69 -10.4859 2.00000 70 -10.4375 2.00000 71 -10.2853 2.00000 72 -10.2399 2.00000 73 -10.0560 2.00000 74 -10.0534 2.00000 75 -10.0329 2.00000 76 -9.9081 2.00000 77 -9.8007 2.00000 78 -9.7570 2.00000 79 -9.6850 2.00000 80 -9.5526 2.00000 81 -9.5080 2.00000 82 -9.4936 2.00000 83 -9.4612 2.00000 84 -9.4408 2.00000 85 -9.1026 2.00000 86 -8.6734 2.00000 87 -8.6274 2.00000 88 -8.6053 2.00000 89 -8.5899 2.00000 90 -8.4936 2.00000 91 -8.3645 2.00000 92 -8.2739 2.00000 93 -8.2362 2.00000 94 -8.1734 2.00000 95 -8.1235 2.00000 96 -8.0452 2.00000 97 -8.0213 2.00000 98 -7.9469 2.00000 99 -7.8759 2.00000 100 -7.8750 2.00000 101 -7.8095 2.00000 102 -7.7961 2.00000 103 -7.7914 2.00000 104 -7.7220 2.00000 105 -7.7029 2.00000 106 -7.6406 2.00000 107 -7.5697 2.00000 108 -7.5036 2.00000 109 -7.4981 2.00000 110 -7.3941 2.00000 111 -7.3738 2.00000 112 -7.2941 2.00000 113 -7.2767 2.00000 114 -7.1049 2.00000 115 -7.0763 2.00000 116 -6.9748 2.00000 117 -6.9231 2.00000 118 -6.7850 2.00000 119 -6.7112 2.00000 120 -6.6996 2.00000 121 -6.6472 2.00000 122 -6.6349 2.00000 123 -6.4736 2.00000 124 -6.4608 2.00000 125 -6.3151 2.00000 126 -6.0822 2.00000 127 -5.8838 2.00000 128 -5.8679 2.00000 129 -5.6744 2.00000 130 -5.6684 2.00000 131 -5.6036 2.00000 132 -5.5605 2.00000 133 -5.4625 2.00000 134 -5.3833 2.00000 135 -5.2165 2.00000 136 -5.1963 2.00000 137 -4.8786 2.00000 138 -4.8605 2.00000 139 -4.8208 2.00000 140 -4.6248 2.00000 141 -4.6233 2.00000 142 -4.5164 2.00000 143 -4.4234 2.00000 144 -4.4097 2.00000 145 -4.3030 2.00000 146 -4.1743 2.00000 147 -4.0625 2.00000 148 -3.9834 2.00000 149 -3.9826 2.00000 150 -3.9615 2.00000 151 -3.8655 2.00000 152 -3.8499 2.00000 153 -3.4229 2.00000 154 -3.3542 2.00000 155 -2.5284 2.00000 156 -2.4658 2.00000 157 -2.3511 2.00000 158 -2.2516 2.00000 159 -2.1946 2.00000 160 -2.0455 1.87847 161 -2.0131 1.47363 162 -1.0688 0.00000 163 -0.7673 0.00000 164 -0.2178 0.00000 165 0.4874 0.00000 166 0.7279 0.00000 167 0.7928 0.00000 168 1.0994 0.00000 169 1.4342 0.00000 170 1.5308 0.00000 171 1.7406 0.00000 172 1.8998 0.00000 173 2.2011 0.00000 174 2.2058 0.00000 175 2.3921 0.00000 176 2.4127 0.00000 177 2.6463 0.00000 178 2.7939 0.00000 179 2.8161 0.00000 180 2.9175 0.00000 181 2.9273 0.00000 182 3.0920 0.00000 183 3.2234 0.00000 184 3.2545 0.00000 185 3.3283 0.00000 186 3.5825 0.00000 187 3.6551 0.00000 188 3.6828 0.00000 189 3.7224 0.00000 190 3.7409 0.00000 191 3.8375 0.00000 192 3.8564 0.00000 193 4.0306 0.00000 194 4.0858 0.00000 195 4.1517 0.00000 196 4.2446 0.00000 197 4.2561 0.00000 198 4.3273 0.00000 199 4.3555 0.00000 200 4.3770 0.00000 201 4.5011 0.00000 202 4.5926 0.00000 203 4.6431 0.00000 204 4.8145 0.00000 205 4.8669 0.00000 206 4.9483 0.00000 207 4.9595 0.00000 208 5.0271 0.00000 209 5.0784 0.00000 210 5.1518 0.00000 211 5.2346 0.00000 212 5.2578 0.00000 213 5.3692 0.00000 214 5.4452 0.00000 215 5.4903 0.00000 216 5.5219 0.00000 217 5.5861 0.00000 218 5.6543 0.00000 219 5.6698 0.00000 220 5.7211 0.00000 221 5.7636 0.00000 222 5.8490 0.00000 223 5.9562 0.00000 224 5.9727 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1240 2.00000 2 -28.1163 2.00000 3 -26.2556 2.00000 4 -26.2364 2.00000 5 -26.0300 2.00000 6 -26.0151 2.00000 7 -25.6411 2.00000 8 -25.6365 2.00000 9 -25.0851 2.00000 10 -25.0297 2.00000 11 -24.9519 2.00000 12 -24.9506 2.00000 13 -24.8037 2.00000 14 -24.7966 2.00000 15 -24.5594 2.00000 16 -24.5478 2.00000 17 -24.0345 2.00000 18 -24.0126 2.00000 19 -23.8471 2.00000 20 -23.8412 2.00000 21 -23.7510 2.00000 22 -23.7192 2.00000 23 -23.2559 2.00000 24 -23.2362 2.00000 25 -22.9627 2.00000 26 -22.9510 2.00000 27 -22.1736 2.00000 28 -22.1652 2.00000 29 -21.8515 2.00000 30 -21.8502 2.00000 31 -21.6430 2.00000 32 -21.5993 2.00000 33 -21.2318 2.00000 34 -21.1879 2.00000 35 -20.6348 2.00000 36 -20.6127 2.00000 37 -20.4939 2.00000 38 -20.4765 2.00000 39 -20.3203 2.00000 40 -20.2490 2.00000 41 -14.5527 2.00000 42 -14.3797 2.00000 43 -14.0520 2.00000 44 -14.0367 2.00000 45 -13.7654 2.00000 46 -13.7609 2.00000 47 -13.4015 2.00000 48 -13.3813 2.00000 49 -13.1752 2.00000 50 -13.0724 2.00000 51 -12.9479 2.00000 52 -12.8363 2.00000 53 -12.5458 2.00000 54 -12.2449 2.00000 55 -11.8235 2.00000 56 -11.7539 2.00000 57 -11.4889 2.00000 58 -11.4421 2.00000 59 -11.3384 2.00000 60 -11.1415 2.00000 61 -11.0826 2.00000 62 -11.0424 2.00000 63 -10.9152 2.00000 64 -10.8519 2.00000 65 -10.7917 2.00000 66 -10.7337 2.00000 67 -10.6662 2.00000 68 -10.6617 2.00000 69 -10.5005 2.00000 70 -10.4391 2.00000 71 -10.3318 2.00000 72 -10.3058 2.00000 73 -10.0163 2.00000 74 -10.0050 2.00000 75 -9.9847 2.00000 76 -9.8471 2.00000 77 -9.8182 2.00000 78 -9.7537 2.00000 79 -9.7122 2.00000 80 -9.6623 2.00000 81 -9.4961 2.00000 82 -9.4340 2.00000 83 -9.4321 2.00000 84 -9.4109 2.00000 85 -9.0907 2.00000 86 -8.8146 2.00000 87 -8.6495 2.00000 88 -8.5931 2.00000 89 -8.5764 2.00000 90 -8.5142 2.00000 91 -8.4174 2.00000 92 -8.2997 2.00000 93 -8.1805 2.00000 94 -8.1694 2.00000 95 -8.1312 2.00000 96 -8.1159 2.00000 97 -8.0399 2.00000 98 -8.0169 2.00000 99 -7.9219 2.00000 100 -7.8837 2.00000 101 -7.7939 2.00000 102 -7.7906 2.00000 103 -7.7556 2.00000 104 -7.7096 2.00000 105 -7.6974 2.00000 106 -7.6417 2.00000 107 -7.5641 2.00000 108 -7.5611 2.00000 109 -7.4459 2.00000 110 -7.4029 2.00000 111 -7.3601 2.00000 112 -7.3189 2.00000 113 -7.2814 2.00000 114 -7.1881 2.00000 115 -7.0222 2.00000 116 -6.9893 2.00000 117 -6.8807 2.00000 118 -6.8146 2.00000 119 -6.7364 2.00000 120 -6.7029 2.00000 121 -6.6430 2.00000 122 -6.6127 2.00000 123 -6.4262 2.00000 124 -6.4064 2.00000 125 -6.2629 2.00000 126 -6.1097 2.00000 127 -5.9815 2.00000 128 -5.9811 2.00000 129 -5.7463 2.00000 130 -5.7302 2.00000 131 -5.5951 2.00000 132 -5.5681 2.00000 133 -5.4484 2.00000 134 -5.3964 2.00000 135 -5.1745 2.00000 136 -5.1712 2.00000 137 -4.9288 2.00000 138 -4.9076 2.00000 139 -4.7939 2.00000 140 -4.7335 2.00000 141 -4.5606 2.00000 142 -4.5137 2.00000 143 -4.3863 2.00000 144 -4.3748 2.00000 145 -4.2813 2.00000 146 -4.2083 2.00000 147 -4.0514 2.00000 148 -4.0189 2.00000 149 -3.9780 2.00000 150 -3.9533 2.00000 151 -3.8611 2.00000 152 -3.8550 2.00000 153 -3.4053 2.00000 154 -3.3688 2.00000 155 -2.5087 2.00000 156 -2.4786 2.00000 157 -2.2318 2.00000 158 -2.2044 2.00000 159 -2.0431 1.86173 160 -2.0265 1.68770 161 -1.9544 0.30408 162 -1.0761 0.00000 163 -0.6142 0.00000 164 -0.1694 0.00000 165 -0.0617 0.00000 166 0.5276 0.00000 167 0.5871 0.00000 168 1.1689 0.00000 169 1.3238 0.00000 170 1.6474 0.00000 171 1.9226 0.00000 172 1.9271 0.00000 173 2.2331 0.00000 174 2.3543 0.00000 175 2.4871 0.00000 176 2.6499 0.00000 177 2.6622 0.00000 178 2.7990 0.00000 179 2.9520 0.00000 180 2.9779 0.00000 181 3.1304 0.00000 182 3.2034 0.00000 183 3.2994 0.00000 184 3.4021 0.00000 185 3.4269 0.00000 186 3.4615 0.00000 187 3.4746 0.00000 188 3.6265 0.00000 189 3.6895 0.00000 190 3.7027 0.00000 191 3.8212 0.00000 192 3.8229 0.00000 193 3.9575 0.00000 194 3.9966 0.00000 195 4.0678 0.00000 196 4.1964 0.00000 197 4.2050 0.00000 198 4.3188 0.00000 199 4.5013 0.00000 200 4.5091 0.00000 201 4.6142 0.00000 202 4.6720 0.00000 203 4.6809 0.00000 204 4.7272 0.00000 205 4.8109 0.00000 206 4.8359 0.00000 207 4.9422 0.00000 208 4.9715 0.00000 209 5.1019 0.00000 210 5.1511 0.00000 211 5.2034 0.00000 212 5.2813 0.00000 213 5.3327 0.00000 214 5.3833 0.00000 215 5.3867 0.00000 216 5.5023 0.00000 217 5.5188 0.00000 218 5.5604 0.00000 219 5.6247 0.00000 220 5.6935 0.00000 221 5.7543 0.00000 222 5.7662 0.00000 223 5.8809 0.00000 224 5.8931 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1227 2.00000 2 -28.1227 2.00000 3 -26.2475 2.00000 4 -26.2475 2.00000 5 -26.0223 2.00000 6 -26.0223 2.00000 7 -25.6367 2.00000 8 -25.6367 2.00000 9 -25.0741 2.00000 10 -25.0740 2.00000 11 -24.9193 2.00000 12 -24.9193 2.00000 13 -24.8007 2.00000 14 -24.8004 2.00000 15 -24.4815 2.00000 16 -24.4815 2.00000 17 -24.1186 2.00000 18 -24.1186 2.00000 19 -23.8603 2.00000 20 -23.8603 2.00000 21 -23.7229 2.00000 22 -23.7228 2.00000 23 -23.2341 2.00000 24 -23.2341 2.00000 25 -22.9666 2.00000 26 -22.9665 2.00000 27 -22.1729 2.00000 28 -22.1727 2.00000 29 -21.8262 2.00000 30 -21.8261 2.00000 31 -21.6401 2.00000 32 -21.6400 2.00000 33 -21.2141 2.00000 34 -21.2140 2.00000 35 -20.6270 2.00000 36 -20.6265 2.00000 37 -20.4790 2.00000 38 -20.4787 2.00000 39 -20.2856 2.00000 40 -20.2853 2.00000 41 -14.3597 2.00000 42 -14.3597 2.00000 43 -14.0447 2.00000 44 -14.0447 2.00000 45 -13.7790 2.00000 46 -13.7790 2.00000 47 -13.3422 2.00000 48 -13.3422 2.00000 49 -13.0708 2.00000 50 -13.0708 2.00000 51 -12.8394 2.00000 52 -12.8394 2.00000 53 -12.6378 2.00000 54 -12.6378 2.00000 55 -11.6036 2.00000 56 -11.6036 2.00000 57 -11.5250 2.00000 58 -11.5250 2.00000 59 -11.3947 2.00000 60 -11.3947 2.00000 61 -11.1867 2.00000 62 -11.1867 2.00000 63 -10.7923 2.00000 64 -10.7922 2.00000 65 -10.7494 2.00000 66 -10.7493 2.00000 67 -10.6979 2.00000 68 -10.6978 2.00000 69 -10.5232 2.00000 70 -10.5231 2.00000 71 -10.3750 2.00000 72 -10.3750 2.00000 73 -10.0665 2.00000 74 -10.0663 2.00000 75 -9.8455 2.00000 76 -9.8455 2.00000 77 -9.6930 2.00000 78 -9.6930 2.00000 79 -9.6803 2.00000 80 -9.6803 2.00000 81 -9.5336 2.00000 82 -9.5335 2.00000 83 -9.4603 2.00000 84 -9.4602 2.00000 85 -8.9410 2.00000 86 -8.9409 2.00000 87 -8.6271 2.00000 88 -8.6271 2.00000 89 -8.4860 2.00000 90 -8.4860 2.00000 91 -8.2762 2.00000 92 -8.2762 2.00000 93 -8.1697 2.00000 94 -8.1697 2.00000 95 -8.0561 2.00000 96 -8.0560 2.00000 97 -8.0216 2.00000 98 -8.0216 2.00000 99 -7.9612 2.00000 100 -7.9612 2.00000 101 -7.7698 2.00000 102 -7.7698 2.00000 103 -7.7121 2.00000 104 -7.7121 2.00000 105 -7.6000 2.00000 106 -7.5999 2.00000 107 -7.5613 2.00000 108 -7.5612 2.00000 109 -7.4814 2.00000 110 -7.4814 2.00000 111 -7.3874 2.00000 112 -7.3874 2.00000 113 -7.1959 2.00000 114 -7.1958 2.00000 115 -7.0687 2.00000 116 -7.0685 2.00000 117 -6.8536 2.00000 118 -6.8536 2.00000 119 -6.6859 2.00000 120 -6.6857 2.00000 121 -6.6437 2.00000 122 -6.6436 2.00000 123 -6.4416 2.00000 124 -6.4416 2.00000 125 -6.1797 2.00000 126 -6.1796 2.00000 127 -5.8931 2.00000 128 -5.8930 2.00000 129 -5.6686 2.00000 130 -5.6686 2.00000 131 -5.5814 2.00000 132 -5.5814 2.00000 133 -5.4248 2.00000 134 -5.4248 2.00000 135 -5.2142 2.00000 136 -5.2141 2.00000 137 -4.8792 2.00000 138 -4.8791 2.00000 139 -4.6625 2.00000 140 -4.6624 2.00000 141 -4.5729 2.00000 142 -4.5727 2.00000 143 -4.4468 2.00000 144 -4.4466 2.00000 145 -4.2516 2.00000 146 -4.2516 2.00000 147 -4.0234 2.00000 148 -4.0230 2.00000 149 -3.9639 2.00000 150 -3.9634 2.00000 151 -3.8632 2.00000 152 -3.8628 2.00000 153 -3.3884 2.00000 154 -3.3883 2.00000 155 -2.4940 2.00000 156 -2.4936 2.00000 157 -2.2233 2.00000 158 -2.2228 2.00000 159 -2.0318 1.75496 160 -2.0312 1.74724 161 -1.9390 0.14375 162 -1.9390 0.14373 163 -0.1052 0.00000 164 -0.1052 0.00000 165 0.5880 0.00000 166 0.5880 0.00000 167 0.9799 0.00000 168 0.9799 0.00000 169 1.2801 0.00000 170 1.2801 0.00000 171 1.5482 0.00000 172 1.5482 0.00000 173 2.3390 0.00000 174 2.3391 0.00000 175 2.4969 0.00000 176 2.4970 0.00000 177 2.8261 0.00000 178 2.8261 0.00000 179 2.9534 0.00000 180 2.9534 0.00000 181 3.0634 0.00000 182 3.0634 0.00000 183 3.1606 0.00000 184 3.1606 0.00000 185 3.4844 0.00000 186 3.4844 0.00000 187 3.6297 0.00000 188 3.6297 0.00000 189 3.7667 0.00000 190 3.7668 0.00000 191 3.8724 0.00000 192 3.8725 0.00000 193 4.0702 0.00000 194 4.0702 0.00000 195 4.1303 0.00000 196 4.1303 0.00000 197 4.3072 0.00000 198 4.3072 0.00000 199 4.3836 0.00000 200 4.3836 0.00000 201 4.5012 0.00000 202 4.5019 0.00000 203 4.6819 0.00000 204 4.6825 0.00000 205 4.8639 0.00000 206 4.8639 0.00000 207 4.9785 0.00000 208 4.9786 0.00000 209 5.1104 0.00000 210 5.1105 0.00000 211 5.2835 0.00000 212 5.2846 0.00000 213 5.3342 0.00000 214 5.3344 0.00000 215 5.4313 0.00000 216 5.4314 0.00000 217 5.4756 0.00000 218 5.4756 0.00000 219 5.6634 0.00000 220 5.6634 0.00000 221 5.7826 0.00000 222 5.7829 0.00000 223 5.8475 0.00000 224 5.8479 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.1222 2.00000 2 -28.1180 2.00000 3 -26.2535 2.00000 4 -26.2382 2.00000 5 -26.0353 2.00000 6 -26.0103 2.00000 7 -25.6402 2.00000 8 -25.6383 2.00000 9 -25.0682 2.00000 10 -25.0550 2.00000 11 -24.9610 2.00000 12 -24.9266 2.00000 13 -24.8005 2.00000 14 -24.7997 2.00000 15 -24.5682 2.00000 16 -24.5444 2.00000 17 -24.0324 2.00000 18 -24.0127 2.00000 19 -23.8643 2.00000 20 -23.8420 2.00000 21 -23.7272 2.00000 22 -23.7257 2.00000 23 -23.2570 2.00000 24 -23.2360 2.00000 25 -22.9661 2.00000 26 -22.9480 2.00000 27 -22.1716 2.00000 28 -22.1674 2.00000 29 -21.8660 2.00000 30 -21.8410 2.00000 31 -21.6253 2.00000 32 -21.6059 2.00000 33 -21.2482 2.00000 34 -21.1778 2.00000 35 -20.6370 2.00000 36 -20.6104 2.00000 37 -20.5081 2.00000 38 -20.4353 2.00000 39 -20.3666 2.00000 40 -20.2291 2.00000 41 -14.5609 2.00000 42 -14.3758 2.00000 43 -14.0525 2.00000 44 -14.0370 2.00000 45 -13.7712 2.00000 46 -13.7561 2.00000 47 -13.4132 2.00000 48 -13.3419 2.00000 49 -13.1245 2.00000 50 -13.1066 2.00000 51 -12.9167 2.00000 52 -12.9133 2.00000 53 -12.5360 2.00000 54 -12.3128 2.00000 55 -11.7229 2.00000 56 -11.6199 2.00000 57 -11.4778 2.00000 58 -11.4673 2.00000 59 -11.3984 2.00000 60 -11.3779 2.00000 61 -11.1169 2.00000 62 -10.9822 2.00000 63 -10.8622 2.00000 64 -10.8404 2.00000 65 -10.7472 2.00000 66 -10.7432 2.00000 67 -10.6672 2.00000 68 -10.5918 2.00000 69 -10.5197 2.00000 70 -10.4196 2.00000 71 -10.3907 2.00000 72 -10.3482 2.00000 73 -10.0232 2.00000 74 -10.0062 2.00000 75 -9.9145 2.00000 76 -9.8663 2.00000 77 -9.7836 2.00000 78 -9.6986 2.00000 79 -9.6503 2.00000 80 -9.6150 2.00000 81 -9.5443 2.00000 82 -9.5087 2.00000 83 -9.4653 2.00000 84 -9.4370 2.00000 85 -9.0661 2.00000 86 -8.9806 2.00000 87 -8.6485 2.00000 88 -8.5862 2.00000 89 -8.5418 2.00000 90 -8.4906 2.00000 91 -8.4014 2.00000 92 -8.3203 2.00000 93 -8.1589 2.00000 94 -8.1356 2.00000 95 -8.0913 2.00000 96 -8.0836 2.00000 97 -8.0261 2.00000 98 -8.0166 2.00000 99 -7.9779 2.00000 100 -7.8994 2.00000 101 -7.8267 2.00000 102 -7.7910 2.00000 103 -7.7130 2.00000 104 -7.7040 2.00000 105 -7.6163 2.00000 106 -7.5701 2.00000 107 -7.5683 2.00000 108 -7.5210 2.00000 109 -7.4458 2.00000 110 -7.4335 2.00000 111 -7.3823 2.00000 112 -7.3529 2.00000 113 -7.2638 2.00000 114 -7.2329 2.00000 115 -7.1680 2.00000 116 -7.0300 2.00000 117 -6.8544 2.00000 118 -6.8402 2.00000 119 -6.7435 2.00000 120 -6.7007 2.00000 121 -6.6534 2.00000 122 -6.5557 2.00000 123 -6.4144 2.00000 124 -6.3343 2.00000 125 -6.2406 2.00000 126 -6.1720 2.00000 127 -5.9885 2.00000 128 -5.9823 2.00000 129 -5.7362 2.00000 130 -5.7330 2.00000 131 -5.5941 2.00000 132 -5.5749 2.00000 133 -5.4693 2.00000 134 -5.3639 2.00000 135 -5.1817 2.00000 136 -5.1623 2.00000 137 -4.9536 2.00000 138 -4.8793 2.00000 139 -4.7872 2.00000 140 -4.7174 2.00000 141 -4.5375 2.00000 142 -4.5297 2.00000 143 -4.4018 2.00000 144 -4.3990 2.00000 145 -4.2742 2.00000 146 -4.2127 2.00000 147 -4.0372 2.00000 148 -4.0152 2.00000 149 -3.9858 2.00000 150 -3.9639 2.00000 151 -3.8595 2.00000 152 -3.8587 2.00000 153 -3.4099 2.00000 154 -3.3603 2.00000 155 -2.5223 2.00000 156 -2.4718 2.00000 157 -2.2196 2.00000 158 -2.2079 2.00000 159 -2.0393 1.83013 160 -2.0310 1.74548 161 -1.6123 0.00000 162 -1.5608 0.00000 163 -0.6333 0.00000 164 -0.4509 0.00000 165 0.3359 0.00000 166 0.4861 0.00000 167 1.0846 0.00000 168 1.1151 0.00000 169 1.5516 0.00000 170 1.5681 0.00000 171 1.7320 0.00000 172 1.8059 0.00000 173 2.1602 0.00000 174 2.2256 0.00000 175 2.5154 0.00000 176 2.5292 0.00000 177 2.6918 0.00000 178 2.8161 0.00000 179 2.8191 0.00000 180 2.8617 0.00000 181 3.1823 0.00000 182 3.1963 0.00000 183 3.2280 0.00000 184 3.3431 0.00000 185 3.4146 0.00000 186 3.4762 0.00000 187 3.5871 0.00000 188 3.6176 0.00000 189 3.7680 0.00000 190 3.7692 0.00000 191 3.8166 0.00000 192 3.9176 0.00000 193 3.9954 0.00000 194 4.0220 0.00000 195 4.1610 0.00000 196 4.2242 0.00000 197 4.2676 0.00000 198 4.3063 0.00000 199 4.3954 0.00000 200 4.4196 0.00000 201 4.5483 0.00000 202 4.6557 0.00000 203 4.7566 0.00000 204 4.7582 0.00000 205 4.8209 0.00000 206 4.8644 0.00000 207 4.9016 0.00000 208 4.9624 0.00000 209 4.9846 0.00000 210 5.1431 0.00000 211 5.2148 0.00000 212 5.2433 0.00000 213 5.2557 0.00000 214 5.3432 0.00000 215 5.4539 0.00000 216 5.4614 0.00000 217 5.5407 0.00000 218 5.5829 0.00000 219 5.6529 0.00000 220 5.6730 0.00000 221 5.7238 0.00000 222 5.7532 0.00000 223 5.8307 0.00000 224 5.9040 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.678 -0.000 0.002 -0.001 -0.000 0.006 -0.003 9.678 30.940 -0.001 0.012 -0.005 -0.002 0.024 -0.010 -0.000 -0.001 6.919 0.001 -0.000 10.350 0.001 -0.000 0.002 0.012 0.001 6.920 0.001 0.001 10.351 0.002 -0.001 -0.005 -0.000 0.001 6.918 -0.000 0.002 10.348 -0.000 -0.002 10.350 0.001 -0.000 14.564 0.002 -0.001 0.006 0.024 0.001 10.351 0.002 0.002 14.566 0.004 -0.003 -0.010 -0.000 0.002 10.348 -0.001 0.004 14.561 -0.000 -0.001 -0.003 0.000 0.000 -0.004 0.000 0.000 0.000 0.001 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.001 0.000 0.009 0.002 0.001 0.003 0.000 -0.003 0.009 0.000 -0.004 0.010 -0.001 -0.002 0.001 0.001 -0.003 0.002 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.887 -0.042 0.005 -0.035 0.011 -0.001 0.004 -0.002 0.005 0.005 -0.006 -0.021 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.000 0.095 0.001 0.002 -0.010 -0.000 -0.000 -0.000 -0.002 -0.001 -0.001 -0.010 -0.035 0.001 0.001 0.099 -0.012 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.008 -0.009 0.011 -0.001 0.002 -0.012 0.112 -0.000 0.002 -0.012 -0.007 -0.001 0.003 -0.018 0.003 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.005 -0.000 -0.000 -0.002 -0.007 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.005 -0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.001 0.003 0.003 0.000 -0.000 -0.000 0.002 0.002 0.017 -0.013 0.010 -0.021 0.001 -0.001 0.008 -0.018 0.000 -0.001 0.002 0.009 0.003 -0.013 0.042 -0.006 0.014 -0.001 -0.010 -0.009 0.003 0.001 0.001 -0.000 0.011 0.011 0.010 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289656 Edisp (eV): -5.05007 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78407.06339 78009.34585-84699.29158 -89.64985 692.14855 145.77233 Hartree 83022.18250 83132.22689-77163.03669 -74.20459 386.98729 147.95858 E(xc) -1468.39459 -1471.56189 -1473.01796 -0.24530 1.61249 0.15436 Local ************************157513.00522 167.64971 -1015.97913 -307.38674 n-local -844.59993 -842.61112 -849.98733 0.33720 3.02701 -0.52355 augment 202.16198 215.03366 219.23514 -0.28457 -3.92630 0.98175 Kinetic 5995.25455 6174.83530 6244.48704 -3.67160 -58.41700 13.36894 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.41193 -6.82622 -6.04600 -0.00196 0.25133 0.01434 ------------------------------------------------------------------------------------- Total 5.52370 1.06104 -1.91350 -0.07094 5.70425 0.34000 in kB 4.76807 0.91589 -1.65173 -0.06124 4.92392 0.29349 external pressure = 1.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.569E+01 -.118E+00 0.141E+03 -.517E+01 0.247E+00 -.142E+03 -.415E+00 -.218E+00 0.118E+01 -.774E-03 0.382E-02 0.771E-02 0.568E+01 -.111E+00 0.141E+03 -.517E+01 0.247E+00 -.142E+03 -.415E+00 -.218E+00 0.118E+01 0.850E-03 -.339E-02 0.678E-02 0.151E+01 -.313E+01 -.272E+03 -.176E+01 0.315E+01 0.270E+03 0.197E+00 -.191E+00 0.208E+01 -.100E-03 0.936E-04 0.342E-02 0.151E+01 -.313E+01 -.272E+03 -.176E+01 0.315E+01 0.270E+03 0.197E+00 -.191E+00 0.208E+01 -.824E-04 -.113E-03 0.332E-02 0.239E+01 -.168E+02 -.269E+03 -.390E+01 0.186E+02 0.266E+03 0.222E+01 -.917E+00 0.361E+01 0.250E-03 0.755E-03 0.205E-01 0.282E+01 0.118E+02 0.994E+03 -.433E+01 -.132E+02 -.100E+04 0.239E+01 0.139E+01 0.645E+01 0.360E-02 0.263E-02 -.914E-02 0.239E+01 -.168E+02 -.269E+03 -.390E+01 0.186E+02 0.266E+03 0.222E+01 -.917E+00 0.361E+01 -.191E-03 -.749E-03 0.183E-01 0.283E+01 0.118E+02 0.994E+03 -.433E+01 -.132E+02 -.100E+04 0.239E+01 0.139E+01 0.645E+01 -.693E-02 -.348E-02 0.341E-01 -.167E+03 0.107E+03 -.300E+03 0.199E+03 -.127E+03 0.300E+03 -.326E+02 0.196E+02 0.383E-01 -.137E-04 0.104E-03 0.180E-01 0.204E+03 -.192E+03 0.111E+04 -.235E+03 0.227E+03 -.112E+04 0.299E+02 -.345E+02 0.145E+02 -.199E-01 0.292E-01 0.542E-02 -.167E+03 0.107E+03 -.300E+03 0.199E+03 -.127E+03 0.300E+03 -.326E+02 0.196E+02 0.383E-01 -.329E-04 0.528E-04 0.201E-01 0.204E+03 -.191E+03 0.111E+04 -.235E+03 0.227E+03 -.112E+04 0.299E+02 -.345E+02 0.145E+02 0.107E-01 -.180E-01 0.272E-02 0.149E+02 -.109E+03 -.752E+03 -.182E+02 0.126E+03 0.785E+03 0.344E+01 -.171E+02 -.327E+02 0.273E-03 0.534E-03 0.169E-01 -.637E+01 0.212E+03 0.129E+04 0.812E+01 -.249E+03 -.133E+04 -.174E+01 0.358E+02 0.408E+02 0.417E-03 0.175E-01 0.339E-02 0.149E+02 -.109E+03 -.752E+03 -.182E+02 0.126E+03 0.785E+03 0.344E+01 -.171E+02 -.327E+02 0.126E-03 -.666E-03 0.163E-01 -.637E+01 0.212E+03 0.129E+04 0.812E+01 -.249E+03 -.133E+04 -.174E+01 0.358E+02 0.408E+02 -.905E-03 -.286E-01 -.200E-01 -.222E+02 -.150E+03 0.168E+03 0.269E+02 0.177E+03 -.208E+03 -.478E+01 -.272E+02 0.400E+02 0.715E-03 0.280E-02 0.224E-01 0.637E+02 0.124E+03 0.549E+03 -.714E+02 -.140E+03 -.517E+03 0.769E+01 0.164E+02 -.308E+02 0.543E-02 0.138E-01 -.156E-02 -.222E+02 -.150E+03 0.168E+03 0.269E+02 0.177E+03 -.208E+03 -.478E+01 -.272E+02 0.400E+02 -.307E-03 -.257E-02 0.205E-01 0.638E+02 0.124E+03 0.549E+03 -.714E+02 -.140E+03 -.517E+03 0.769E+01 0.164E+02 -.308E+02 -.980E-02 -.203E-01 0.467E-01 0.193E+03 0.133E+03 -.250E+03 -.229E+03 -.160E+03 0.246E+03 0.361E+02 0.264E+02 0.396E+01 0.257E-03 -.313E-04 0.211E-01 -.263E+03 -.832E+02 0.994E+03 0.300E+03 0.996E+02 -.996E+03 -.366E+02 -.163E+02 0.256E+01 -.106E-01 -.862E-02 0.204E-02 0.193E+03 0.133E+03 -.250E+03 -.229E+03 -.160E+03 0.246E+03 0.361E+02 0.264E+02 0.396E+01 -.220E-03 0.538E-04 0.179E-01 -.263E+03 -.832E+02 0.994E+03 0.300E+03 0.996E+02 -.996E+03 -.366E+02 -.163E+02 0.256E+01 0.225E-01 0.146E-01 0.171E-01 -.178E+02 -.263E+02 0.218E+03 0.319E+01 0.357E+02 -.254E+03 0.145E+02 -.960E+01 0.366E+02 0.831E-03 0.448E-02 0.206E-01 0.259E+02 0.306E+02 0.587E+03 -.169E+02 -.399E+02 -.558E+03 -.914E+01 0.927E+01 -.289E+02 -.867E-02 0.174E-01 0.231E-01 -.178E+02 -.263E+02 0.218E+03 0.319E+01 0.357E+02 -.254E+03 0.145E+02 -.960E+01 0.366E+02 -.111E-02 -.447E-02 0.244E-01 0.258E+02 0.307E+02 0.587E+03 -.169E+02 -.399E+02 -.558E+03 -.914E+01 0.927E+01 -.289E+02 0.671E-02 -.171E-01 0.176E-01 -.386E+02 0.408E+02 0.559E+02 0.747E+02 -.558E+02 -.618E+02 -.358E+02 0.151E+02 0.604E+01 0.928E-03 -.391E-02 0.228E-01 0.470E+02 -.510E+02 0.758E+03 -.714E+02 0.583E+02 -.745E+03 0.238E+02 -.738E+01 -.130E+02 -.583E-02 -.211E-01 0.166E-01 -.386E+02 0.408E+02 0.559E+02 0.747E+02 -.558E+02 -.618E+02 -.358E+02 0.151E+02 0.604E+01 -.894E-03 0.386E-02 0.218E-01 0.470E+02 -.510E+02 0.758E+03 -.714E+02 0.583E+02 -.745E+03 0.238E+02 -.738E+01 -.130E+02 0.498E-02 0.264E-01 0.176E-01 0.488E+02 -.158E+02 0.200E+03 -.679E+02 0.330E+02 -.170E+03 0.185E+02 -.169E+02 -.298E+02 -.102E-02 0.316E-02 0.336E-01 -.371E+02 -.424E+01 0.495E+03 0.204E+02 -.870E+01 -.469E+03 0.164E+02 0.127E+02 -.266E+02 -.443E-02 0.252E-02 0.117E-01 0.488E+02 -.158E+02 0.200E+03 -.679E+02 0.330E+02 -.170E+03 0.185E+02 -.169E+02 -.298E+02 0.480E-03 -.244E-02 0.140E-01 -.371E+02 -.424E+01 0.495E+03 0.204E+02 -.870E+01 -.469E+03 0.164E+02 0.127E+02 -.266E+02 0.830E-02 -.330E-02 0.323E-01 0.169E+02 0.118E+02 -.756E+03 -.284E+02 -.899E+01 0.783E+03 0.110E+02 -.251E+01 -.269E+02 0.235E-03 0.644E-03 0.135E-01 -.316E+02 -.555E+01 -.102E+04 0.104E+02 0.361E+02 0.102E+04 0.215E+02 -.315E+02 0.812E+01 0.254E-02 -.183E-02 0.521E-02 0.169E+02 0.118E+02 -.756E+03 -.284E+02 -.899E+01 0.783E+03 0.110E+02 -.251E+01 -.269E+02 0.229E-03 -.215E-03 0.138E-01 -.316E+02 -.555E+01 -.102E+04 0.104E+02 0.361E+02 0.102E+04 0.215E+02 -.315E+02 0.812E+01 0.253E-02 -.198E-02 0.491E-02 0.101E+01 -.228E+02 -.816E+03 0.109E+02 0.170E+02 0.847E+03 -.115E+02 0.649E+01 -.311E+02 -.659E-03 -.418E-03 0.136E-01 -.173E+02 0.347E+01 -.103E+04 0.529E+02 0.830E+01 0.104E+04 -.357E+02 -.117E+02 -.647E+01 -.273E-02 0.739E-03 0.699E-02 0.101E+01 -.228E+02 -.816E+03 0.109E+02 0.170E+02 0.847E+03 -.115E+02 0.649E+01 -.311E+02 -.689E-03 0.355E-03 0.133E-01 -.173E+02 0.347E+01 -.103E+04 0.529E+02 0.830E+01 0.104E+04 -.357E+02 -.117E+02 -.647E+01 -.276E-02 0.802E-03 0.734E-02 0.154E+02 -.652E+02 -.106E+04 -.179E+02 0.896E+02 0.103E+04 0.264E+01 -.244E+02 0.358E+02 -.148E-02 -.528E-03 0.125E-02 -.114E+02 0.421E+01 -.494E+03 0.131E+02 -.334E+01 0.523E+03 -.165E+01 -.773E+00 -.293E+02 0.540E-04 -.588E-03 0.160E-01 0.154E+02 -.652E+02 -.106E+04 -.179E+02 0.896E+02 0.103E+04 0.264E+01 -.244E+02 0.358E+02 -.148E-02 -.348E-03 0.120E-02 -.114E+02 0.421E+01 -.494E+03 0.131E+02 -.334E+01 0.523E+03 -.165E+01 -.773E+00 -.293E+02 -.138E-03 0.901E-04 0.177E-01 0.384E+01 -.266E+02 -.486E+02 -.557E+01 0.306E+02 0.555E+02 0.179E+01 -.393E+01 -.697E+01 0.616E-04 0.318E-03 0.325E-02 0.148E+01 0.187E+02 0.183E+03 0.720E+00 -.219E+02 -.189E+03 -.213E+01 0.316E+01 0.590E+01 -.375E-02 0.452E-02 0.473E-02 0.384E+01 -.266E+02 -.486E+02 -.557E+01 0.306E+02 0.555E+02 0.179E+01 -.393E+01 -.697E+01 -.572E-04 -.352E-03 0.388E-02 0.147E+01 0.187E+02 0.183E+03 0.720E+00 -.219E+02 -.189E+03 -.213E+01 0.316E+01 0.590E+01 0.231E-02 -.374E-02 0.108E-02 -.530E+02 0.344E+02 0.194E+02 0.591E+02 -.395E+02 -.181E+02 -.619E+01 0.521E+01 -.121E+01 0.174E-03 0.866E-03 0.362E-02 0.445E+02 -.194E+02 0.122E+03 -.499E+02 0.241E+02 -.124E+03 0.553E+01 -.457E+01 0.155E+01 -.681E-03 0.318E-02 0.185E-02 -.530E+02 0.344E+02 0.194E+02 0.591E+02 -.395E+02 -.181E+02 -.619E+01 0.521E+01 -.121E+01 -.260E-03 -.788E-03 0.388E-02 0.445E+02 -.194E+02 0.122E+03 -.499E+02 0.241E+02 -.124E+03 0.553E+01 -.457E+01 0.155E+01 0.641E-03 -.385E-02 0.468E-02 0.518E+02 0.325E+02 0.224E+02 -.593E+02 -.367E+02 -.231E+02 0.720E+01 0.416E+01 0.527E+00 0.835E-04 -.651E-03 0.369E-02 -.311E+02 -.286E+02 0.123E+03 0.374E+02 0.329E+02 -.123E+03 -.596E+01 -.422E+01 -.302E-01 -.216E-02 -.346E-02 0.439E-02 0.518E+02 0.325E+02 0.224E+02 -.593E+02 -.367E+02 -.231E+02 0.720E+01 0.416E+01 0.527E+00 -.113E-03 0.653E-03 0.372E-02 -.311E+02 -.286E+02 0.123E+03 0.374E+02 0.329E+02 -.123E+03 -.596E+01 -.422E+01 -.302E-01 0.169E-02 0.345E-02 0.149E-02 0.200E+02 -.510E+02 -.208E+02 -.217E+02 0.583E+02 0.236E+02 0.164E+01 -.734E+01 -.290E+01 0.121E-03 -.450E-03 0.396E-02 -.143E+02 0.267E+02 0.192E+03 0.153E+02 -.327E+02 -.197E+03 -.957E+00 0.591E+01 0.488E+01 -.143E-02 -.493E-02 0.161E-02 0.200E+02 -.510E+02 -.208E+02 -.217E+02 0.583E+02 0.236E+02 0.164E+01 -.734E+01 -.290E+01 -.936E-04 0.394E-03 0.327E-02 -.143E+02 0.267E+02 0.192E+03 0.153E+02 -.327E+02 -.197E+03 -.957E+00 0.591E+01 0.488E+01 0.179E-02 0.719E-02 0.257E-02 -.648E+02 0.262E+01 0.624E+02 0.733E+02 -.347E+01 -.642E+02 -.801E+01 0.840E+00 0.179E+01 0.389E-03 0.513E-03 0.590E-02 -.214E+00 -.131E+01 0.158E+03 -.255E+01 0.181E+01 -.162E+03 0.289E+01 -.467E+00 0.479E+01 -.200E-02 0.495E-03 -.464E-04 -.648E+02 0.262E+01 0.624E+02 0.733E+02 -.347E+01 -.642E+02 -.801E+01 0.840E+00 0.179E+01 -.205E-03 -.398E-03 0.209E-02 -.221E+00 -.130E+01 0.158E+03 -.255E+01 0.181E+01 -.162E+03 0.289E+01 -.467E+00 0.479E+01 0.392E-02 -.933E-03 0.731E-02 0.352E+02 0.359E+02 0.914E+02 -.383E+02 -.406E+02 -.962E+02 0.314E+01 0.457E+01 0.472E+01 -.640E-03 -.182E-03 0.654E-02 -.647E+02 -.367E+02 0.108E+03 0.719E+02 0.408E+02 -.110E+03 -.715E+01 -.385E+01 0.128E+01 -.207E-03 -.245E-03 0.219E-02 0.352E+02 0.359E+02 0.914E+02 -.383E+02 -.406E+02 -.962E+02 0.314E+01 0.457E+01 0.472E+01 0.332E-03 0.126E-03 0.154E-02 -.647E+02 -.367E+02 0.108E+03 0.719E+02 0.408E+02 -.110E+03 -.715E+01 -.385E+01 0.128E+01 0.607E-03 0.238E-03 0.458E-02 0.136E+02 -.150E+02 -.608E+02 -.148E+02 0.186E+02 0.567E+02 0.141E+01 -.370E+01 0.424E+01 -.225E-05 0.164E-03 0.256E-02 0.214E+02 0.731E+02 -.201E+03 -.238E+02 -.794E+02 0.203E+03 0.255E+01 0.694E+01 -.226E+01 0.302E-03 0.221E-03 0.149E-03 0.136E+02 -.150E+02 -.608E+02 -.148E+02 0.186E+02 0.567E+02 0.141E+01 -.370E+01 0.424E+01 -.209E-05 -.207E-05 0.271E-02 0.214E+02 0.731E+02 -.201E+03 -.238E+02 -.794E+02 0.203E+03 0.255E+01 0.694E+01 -.226E+01 0.302E-03 0.224E-03 0.105E-03 -.380E+02 0.237E+02 -.880E+02 0.439E+02 -.280E+02 0.853E+02 -.536E+01 0.406E+01 0.253E+01 0.110E-03 0.511E-04 0.244E-02 -.822E+02 0.274E+01 -.176E+03 0.897E+02 -.309E+01 0.176E+03 -.796E+01 0.554E+00 -.150E+00 -.200E-03 -.764E-04 0.579E-03 -.380E+02 0.237E+02 -.880E+02 0.439E+02 -.280E+02 0.853E+02 -.536E+01 0.406E+01 0.253E+01 0.996E-04 -.144E-03 0.244E-02 -.822E+02 0.274E+01 -.176E+03 0.897E+02 -.309E+01 0.176E+03 -.796E+01 0.554E+00 -.150E+00 -.203E-03 -.965E-04 0.529E-03 0.380E+02 0.157E+02 -.105E+03 -.436E+02 -.193E+02 0.103E+03 0.540E+01 0.347E+01 0.244E+01 -.751E-04 -.149E-03 0.238E-02 0.737E+02 -.219E+02 -.208E+03 -.809E+02 0.239E+02 0.212E+03 0.724E+01 -.197E+01 -.322E+01 0.148E-03 0.228E-04 0.319E-03 0.380E+02 0.157E+02 -.105E+03 -.436E+02 -.193E+02 0.103E+03 0.540E+01 0.347E+01 0.244E+01 -.699E-04 0.181E-04 0.237E-02 0.737E+02 -.219E+02 -.208E+03 -.809E+02 0.239E+02 0.212E+03 0.724E+01 -.197E+01 -.322E+01 0.147E-03 0.359E-04 0.363E-03 -.500E+01 -.491E+02 -.705E+02 0.584E+01 0.546E+02 0.660E+02 -.963E+00 -.595E+01 0.469E+01 -.197E-04 -.777E-04 0.254E-02 0.323E+01 0.478E+02 -.125E+03 -.457E+01 -.536E+02 0.121E+03 0.132E+01 0.577E+01 0.410E+01 -.111E-03 0.160E-03 0.149E-02 -.500E+01 -.491E+02 -.705E+02 0.584E+01 0.546E+02 0.660E+02 -.963E+00 -.595E+01 0.469E+01 -.309E-04 0.624E-04 0.239E-02 0.323E+01 0.478E+02 -.125E+03 -.457E+01 -.536E+02 0.121E+03 0.132E+01 0.577E+01 0.410E+01 -.116E-03 0.130E-03 0.157E-02 0.674E+02 0.218E+02 -.228E+03 -.739E+02 -.245E+02 0.233E+03 0.641E+01 0.258E+01 -.461E+01 0.279E-03 0.115E-03 -.110E-02 0.352E+02 0.538E+01 -.190E+02 -.416E+02 -.629E+01 0.148E+02 0.646E+01 0.942E+00 0.415E+01 0.638E-05 -.782E-04 0.288E-02 0.674E+02 0.218E+02 -.228E+03 -.739E+02 -.245E+02 0.233E+03 0.641E+01 0.258E+01 -.461E+01 0.276E-03 0.133E-03 -.110E-02 0.352E+02 0.538E+01 -.190E+02 -.416E+02 -.629E+01 0.148E+02 0.646E+01 0.942E+00 0.415E+01 -.527E-04 0.491E-04 0.323E-02 -.699E+02 0.132E+02 -.222E+03 0.767E+02 -.153E+02 0.226E+03 -.700E+01 0.207E+01 -.372E+01 -.475E-03 0.968E-04 -.903E-03 -.329E+02 0.461E+01 -.162E+02 0.388E+02 -.550E+01 0.117E+02 -.604E+01 0.836E+00 0.445E+01 0.781E-05 0.403E-04 0.330E-02 -.699E+02 0.132E+02 -.222E+03 0.767E+02 -.153E+02 0.226E+03 -.700E+01 0.207E+01 -.372E+01 -.474E-03 0.775E-04 -.901E-03 -.329E+02 0.461E+01 -.162E+02 0.388E+02 -.550E+01 0.117E+02 -.604E+01 0.836E+00 0.445E+01 0.249E-04 -.941E-04 0.287E-02 ----------------------------------------------------------------------------------------------- -.314E+02 0.854E+02 0.529E+02 -.718E-12 -.773E-12 -.114E-11 0.314E+02 -.854E+02 -.537E+02 -.850E-02 0.458E-02 0.780E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10997 -0.06780 15.20206 0.113002 -0.090378 -0.137762 3.49526 4.88249 15.20206 0.113002 -0.090378 -0.137762 6.79725 9.10674 21.06463 -0.061343 -0.195030 0.318040 3.19202 4.15645 21.06463 -0.061343 -0.195030 0.318040 3.18225 8.08859 18.55824 0.712957 0.876871 -0.386373 3.90577 1.79829 12.49592 0.879313 0.004308 0.201285 6.78748 3.13829 18.55824 0.712957 0.876871 -0.386373 0.30054 6.74859 12.49592 0.879313 0.004308 0.201285 0.81865 2.27621 18.71019 -0.378023 -0.051828 -0.077827 6.55915 7.82296 12.26840 -0.860393 0.876679 -0.053695 4.42388 7.22650 18.71019 -0.378023 -0.051828 -0.077827 2.95391 2.87267 12.26840 -0.860393 0.876679 -0.053695 3.07766 8.90099 19.83975 0.040378 0.102437 0.248992 3.94679 0.83429 11.43989 0.001972 -0.791889 -0.769360 6.68290 3.95070 19.83975 0.040378 0.102437 0.248992 0.34156 5.78458 11.43989 0.001972 -0.791889 -0.769360 3.34139 8.95139 17.38341 -0.083461 -0.423449 0.585689 3.55329 1.10909 13.82129 0.023945 -0.173330 0.717568 6.94663 4.00110 17.38341 -0.083461 -0.423449 0.585689 -0.05194 6.05938 13.82129 0.023945 -0.173330 0.717568 1.98703 7.23442 18.51489 -0.346401 -0.619812 0.057667 5.27405 2.40460 12.72347 0.151020 0.070726 0.055209 5.59227 2.28412 18.51489 -0.346401 -0.619812 0.057667 1.66882 7.35490 12.72347 0.151020 0.070726 0.055209 1.47283 0.84959 16.34980 -0.080849 -0.181721 -0.025709 5.41475 9.04439 14.27803 -0.157044 -0.008856 0.098790 5.07806 5.79988 16.34980 -0.080849 -0.181721 -0.025709 1.80952 4.09410 14.27803 -0.157044 -0.008856 0.098790 2.33774 4.93176 16.98146 0.326252 0.179034 0.159698 4.90619 4.82167 13.79427 -0.582393 -0.124039 0.056669 5.94297 -0.01854 16.98146 0.326252 0.179034 0.159698 1.30095 9.77197 13.79427 -0.582393 -0.124039 0.056669 0.51016 7.81377 15.77627 -0.502161 0.286705 0.145051 6.67826 1.96609 14.81137 -0.317032 -0.187097 -0.370009 4.11540 2.86347 15.77627 -0.502161 0.286705 0.145051 3.07302 6.91638 14.81137 -0.317032 -0.187097 -0.370009 1.06998 0.50689 20.50066 -0.605197 0.341210 -0.017582 1.05134 8.06547 22.26331 0.362094 -0.984791 0.516119 4.67522 5.45719 20.50066 -0.605197 0.341210 -0.017582 4.65657 3.11517 22.26331 0.362094 -0.984791 0.516119 1.50829 5.24808 20.75629 0.386538 0.772389 -0.352791 1.97643 2.57706 22.00119 -0.057816 0.077084 -0.002636 5.11352 0.29779 20.75629 0.386538 0.772389 -0.352791 5.58166 7.52736 22.00119 -0.057816 0.077084 -0.002636 3.13240 5.32499 23.06660 0.190245 0.101020 -0.284748 3.25370 2.94161 19.48346 0.131746 0.097511 -0.031181 6.73763 0.37469 23.06660 0.190245 0.101020 -0.284748 6.85894 7.89191 19.48346 0.131746 0.097511 -0.031181 1.27550 1.29735 17.19458 0.021071 0.038587 -0.020690 5.71888 8.59709 13.42425 0.078684 -0.036392 -0.093828 4.88073 6.24765 17.19458 0.021071 0.038587 -0.020690 2.11365 3.64679 13.42425 0.078684 -0.036392 -0.093828 2.21204 0.22982 16.52320 -0.027295 0.050998 0.056007 4.66560 9.67184 14.05167 0.185832 0.096532 -0.044373 5.81727 5.18012 16.52320 -0.027295 0.050998 0.056007 1.06036 4.72154 14.05167 0.185832 0.096532 -0.044373 1.48498 4.46191 16.92887 -0.300694 -0.081464 -0.143821 5.72677 5.38469 13.79177 0.320169 0.048768 -0.117785 5.09021 9.41220 16.92887 -0.300694 -0.081464 -0.143821 2.12153 0.43440 13.79177 0.320169 0.048768 -0.117785 2.11922 5.82169 17.33677 -0.031925 -0.083782 -0.098012 5.04332 4.06201 13.17344 0.043036 -0.055527 0.000074 5.72445 0.87140 17.33677 -0.031925 -0.083782 -0.098012 1.43808 9.01231 13.17344 0.043036 -0.055527 0.000074 1.45602 7.70928 15.55455 0.459815 0.022154 -0.030645 6.14110 2.06745 13.91410 0.113371 0.023823 0.218081 5.06126 2.75898 15.55455 0.459815 0.022154 -0.030645 2.53586 7.01774 13.91410 0.113371 0.023823 0.218081 0.09442 7.18531 15.11200 0.005087 -0.166916 -0.051587 0.31678 2.42483 14.64634 0.024692 0.173707 0.057970 3.69966 2.23501 15.11200 0.005087 -0.166916 -0.051587 3.92201 7.37513 14.64634 0.024692 0.173707 0.057970 0.83240 1.17167 19.73467 0.204913 -0.131918 0.184230 0.74313 7.16548 22.55923 0.059005 0.730521 -0.368765 4.43763 6.12197 19.73467 0.204913 -0.131918 0.184230 4.34837 2.21519 22.55923 0.059005 0.730521 -0.368765 1.81368 9.84322 20.13843 0.480679 -0.215095 -0.105190 2.03336 7.98315 22.28564 -0.373658 0.208648 -0.349638 5.41891 4.89292 20.13843 0.480679 -0.215095 -0.105190 5.63860 3.03285 22.28564 -0.373658 0.208648 -0.349638 0.71854 4.74314 20.38077 -0.205857 -0.137960 -0.211245 1.10473 2.80601 22.37684 0.078831 0.054212 0.058609 4.32377 -0.20716 20.38077 -0.205857 -0.137960 -0.211245 4.70997 7.75630 22.37684 0.078831 0.054212 0.058609 1.63093 6.02132 20.13573 -0.104892 -0.411186 0.197669 1.76907 1.77465 21.42924 0.007508 0.018166 -0.038309 5.23616 1.07102 20.13573 -0.104892 -0.411186 0.197669 5.37431 6.72494 21.42924 0.007508 0.018166 -0.038309 2.39789 5.00962 23.62216 -0.091014 -0.043941 0.174040 2.43000 2.82060 18.94547 -0.011644 0.032379 0.018742 6.00313 0.05933 23.62216 -0.091014 -0.043941 0.174040 6.03523 7.77089 18.94547 -0.011644 0.032379 0.018742 0.34835 0.11619 23.53427 -0.127453 -0.047508 0.011180 0.44348 7.78417 18.89167 -0.095609 -0.040556 0.046180 3.95359 5.06648 23.53427 -0.127453 -0.047508 0.011180 4.04871 2.83388 18.89167 -0.095609 -0.040556 0.046180 ----------------------------------------------------------------------------------- total drift: 0.001423 -0.001051 0.002631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7912318087 eV energy without entropy= -502.7549984490 energy(sigma->0) = -502.77311513 d Force =-0.7116486E-01[-0.221E+00, 0.791E-01] d Energy =-0.5887664E-01-0.123E-01 d Force = 0.8335900E+02[ 0.897E+02, 0.770E+02] d Ewald = 0.8344198E+02-0.830E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2090095E+00 (-0.1687443E+02) number of electron 319.9999985 magnetization augmentation part 24.2355956 magnetization free energy = -0.497532150663E+03 energy without entropy= -0.497473293205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5935879E+00 (-0.4129035E+00) number of electron 319.9999985 magnetization augmentation part 24.5014869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5530 0.5530 free energy = -0.498125738583E+03 energy without entropy= -0.498125738581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2859630E+00 (-0.3436221E-01) number of electron 319.9999985 magnetization augmentation part 24.3547849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 0.7960 0.7960 free energy = -0.497839775545E+03 energy without entropy= -0.497818835301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2393599E-01 (-0.1394733E-01) number of electron 319.9999985 magnetization augmentation part 24.1158031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5476 0.8442 0.7077 0.0909 free energy = -0.497863711533E+03 energy without entropy= -0.497805439687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4603017E-01 (-0.1709568E-01) number of electron 319.9999985 magnetization augmentation part 24.3022477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 0.8979 0.6932 0.6932 0.0786 free energy = -0.497817681367E+03 energy without entropy= -0.497781185040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2428242E-01 (-0.3019915E-01) number of electron 319.9999985 magnetization augmentation part 24.3325009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 1.6348 1.1384 0.4417 0.4417 0.0735 free energy = -0.497841963786E+03 energy without entropy= -0.497819499314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1061400E+00 (-0.1979929E-02) number of electron 319.9999985 magnetization augmentation part 24.0625101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 2.2510 1.0453 0.6852 0.6852 0.2423 0.0756 free energy = -0.497948103740E+03 energy without entropy= -0.497903096631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1837338E-01 (-0.1176311E-02) number of electron 319.9999985 magnetization augmentation part 24.0667965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8394 2.3863 1.0576 0.8471 0.8471 0.3311 0.3311 0.0754 free energy = -0.497929730357E+03 energy without entropy= -0.497886801817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.6083255E-01 (-0.6132534E-03) number of electron 319.9999985 magnetization augmentation part 24.1005739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8709 2.3358 1.1513 1.0868 1.0868 0.4864 0.4864 0.0754 0.2581 free energy = -0.497868897807E+03 energy without entropy= -0.497810200697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4830276E-01 (-0.1049065E-01) number of electron 319.9999985 magnetization augmentation part 24.3224282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 2.3804 1.1742 0.9796 0.8463 0.8463 0.4747 0.4747 0.0754 0.2514 free energy = -0.497820595048E+03 energy without entropy= -0.497794165334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6910371E-02 (-0.2713382E-02) number of electron 319.9999985 magnetization augmentation part 24.3048191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 2.3617 0.8983 0.8983 1.0834 0.9365 0.4762 0.4762 0.0754 0.2527 0.1974 free energy = -0.497813684677E+03 energy without entropy= -0.497776774964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1935053E-04 (-0.5803193E-04) number of electron 319.9999985 magnetization augmentation part 24.3044887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7705 2.3470 0.8579 0.8579 1.0956 0.9002 0.5787 0.5787 0.4664 0.4664 0.0754 0.2508 free energy = -0.497813665327E+03 energy without entropy= -0.497776354687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3310939E-05 (-0.2948094E-05) number of electron 319.9999985 magnetization augmentation part 24.3044887 magnetization free energy = -0.497813668637E+03 energy without entropy= -0.497777570028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4257 2 -41.4256 3 -44.6766 4 -44.6767 5 -99.6194 6 -96.1327 7 -99.6197 8 -96.1354 9 -79.4903 10 -75.9174 11 -79.4901 12 -75.9076 13 -79.5121 14 -75.5833 15 -79.5122 16 -75.5926 17 -78.9238 18 -76.2804 19 -78.9240 20 -76.2793 21 -79.2781 22 -76.1056 23 -79.2784 24 -76.1090 25 -78.2281 26 -77.0597 27 -78.2274 28 -77.0594 29 -78.4262 30 -76.5201 31 -78.4264 32 -76.5206 33 -77.3758 34 -77.3387 35 -77.3780 36 -77.3359 37 -80.3068 38 -81.5501 39 -80.3067 40 -81.5501 41 -80.3567 42 -80.9739 43 -80.3567 44 -80.9738 45 -81.5410 46 -79.7747 47 -81.5410 48 -79.7745 49 -42.1729 50 -39.9119 51 -42.1724 52 -39.9120 53 -41.9348 54 -40.2331 55 -41.9343 56 -40.2327 57 -42.1011 58 -39.6978 59 -42.1012 60 -39.6983 61 -42.1545 62 -39.9030 63 -42.1548 64 -39.9016 65 -41.1713 66 -39.7291 67 -41.1736 68 -39.7252 69 -40.3883 70 -41.1558 71 -40.3909 72 -41.1528 73 -42.9511 74 -45.1347 75 -42.9510 76 -45.1347 77 -43.3165 78 -45.3121 79 -43.3165 80 -45.3121 81 -43.1335 82 -44.9840 83 -43.1334 84 -44.9839 85 -43.9596 86 -43.8639 87 -43.9596 88 -43.8638 89 -45.3737 90 -43.0793 91 -45.3737 92 -43.0791 93 -45.2415 94 -42.9165 95 -45.2415 96 -42.9168 E-fermi : -2.0097 XC(G=0): -4.3363 alpha+bet : -3.1374 Fermi energy: -2.0097102344 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0602 2.00000 2 -28.0452 2.00000 3 -26.2956 2.00000 4 -26.2488 2.00000 5 -26.1272 2.00000 6 -26.0872 2.00000 7 -25.6257 2.00000 8 -25.6194 2.00000 9 -25.0570 2.00000 10 -24.9749 2.00000 11 -24.8365 2.00000 12 -24.8233 2.00000 13 -24.7525 2.00000 14 -24.7379 2.00000 15 -24.3856 2.00000 16 -24.3790 2.00000 17 -23.9720 2.00000 18 -23.9717 2.00000 19 -23.8419 2.00000 20 -23.7880 2.00000 21 -23.7630 2.00000 22 -23.6616 2.00000 23 -23.1551 2.00000 24 -23.1092 2.00000 25 -22.9592 2.00000 26 -22.9411 2.00000 27 -22.1663 2.00000 28 -22.1514 2.00000 29 -21.8418 2.00000 30 -21.8392 2.00000 31 -21.6388 2.00000 32 -21.5549 2.00000 33 -21.2704 2.00000 34 -21.1755 2.00000 35 -20.5751 2.00000 36 -20.5427 2.00000 37 -20.4749 2.00000 38 -20.4474 2.00000 39 -20.4076 2.00000 40 -20.2580 2.00000 41 -14.4736 2.00000 42 -14.0989 2.00000 43 -14.0553 2.00000 44 -14.0395 2.00000 45 -13.9996 2.00000 46 -13.9558 2.00000 47 -13.3699 2.00000 48 -13.3325 2.00000 49 -13.1702 2.00000 50 -12.9704 2.00000 51 -12.8946 2.00000 52 -12.6475 2.00000 53 -12.4921 2.00000 54 -12.3620 2.00000 55 -11.7498 2.00000 56 -11.5948 2.00000 57 -11.4472 2.00000 58 -11.4322 2.00000 59 -11.3409 2.00000 60 -11.2298 2.00000 61 -11.1502 2.00000 62 -11.1122 2.00000 63 -10.9421 2.00000 64 -10.8725 2.00000 65 -10.8049 2.00000 66 -10.6756 2.00000 67 -10.5914 2.00000 68 -10.5704 2.00000 69 -10.4622 2.00000 70 -10.3926 2.00000 71 -10.2381 2.00000 72 -10.1954 2.00000 73 -10.0239 2.00000 74 -10.0142 2.00000 75 -9.9913 2.00000 76 -9.8751 2.00000 77 -9.7243 2.00000 78 -9.6789 2.00000 79 -9.6416 2.00000 80 -9.5030 2.00000 81 -9.4826 2.00000 82 -9.4343 2.00000 83 -9.4078 2.00000 84 -9.3554 2.00000 85 -9.0800 2.00000 86 -8.6973 2.00000 87 -8.6311 2.00000 88 -8.6227 2.00000 89 -8.5066 2.00000 90 -8.4419 2.00000 91 -8.2830 2.00000 92 -8.2509 2.00000 93 -8.1752 2.00000 94 -8.1669 2.00000 95 -8.1226 2.00000 96 -8.0341 2.00000 97 -7.9648 2.00000 98 -7.8947 2.00000 99 -7.8510 2.00000 100 -7.8048 2.00000 101 -7.7982 2.00000 102 -7.7325 2.00000 103 -7.7283 2.00000 104 -7.6577 2.00000 105 -7.6478 2.00000 106 -7.5809 2.00000 107 -7.5550 2.00000 108 -7.4447 2.00000 109 -7.4182 2.00000 110 -7.3265 2.00000 111 -7.3180 2.00000 112 -7.2562 2.00000 113 -7.2111 2.00000 114 -7.1084 2.00000 115 -7.0086 2.00000 116 -6.9845 2.00000 117 -6.8490 2.00000 118 -6.7220 2.00000 119 -6.7014 2.00000 120 -6.6795 2.00000 121 -6.6538 2.00000 122 -6.6377 2.00000 123 -6.5110 2.00000 124 -6.4646 2.00000 125 -6.2956 2.00000 126 -6.0727 2.00000 127 -5.8027 2.00000 128 -5.7759 2.00000 129 -5.6254 2.00000 130 -5.6032 2.00000 131 -5.5422 2.00000 132 -5.5127 2.00000 133 -5.3878 2.00000 134 -5.3063 2.00000 135 -5.1879 2.00000 136 -5.1608 2.00000 137 -4.8759 2.00000 138 -4.8460 2.00000 139 -4.8158 2.00000 140 -4.6167 2.00000 141 -4.6050 2.00000 142 -4.5029 2.00000 143 -4.4240 2.00000 144 -4.3959 2.00000 145 -4.2902 2.00000 146 -4.1526 2.00000 147 -4.0755 2.00000 148 -3.9981 2.00000 149 -3.9649 2.00000 150 -3.9540 2.00000 151 -3.8735 2.00000 152 -3.8574 2.00000 153 -3.4547 2.00000 154 -3.3839 2.00000 155 -2.5536 2.00000 156 -2.4817 2.00000 157 -2.3645 2.00000 158 -2.2845 2.00000 159 -2.2252 2.00000 160 -2.0635 1.87180 161 -2.0331 1.49257 162 -1.1036 0.00000 163 -0.7813 0.00000 164 -0.2178 0.00000 165 0.4626 0.00000 166 0.7548 0.00000 167 0.7844 0.00000 168 1.1777 0.00000 169 1.3938 0.00000 170 1.5410 0.00000 171 1.7224 0.00000 172 1.9261 0.00000 173 2.2322 0.00000 174 2.3040 0.00000 175 2.4325 0.00000 176 2.4383 0.00000 177 2.6489 0.00000 178 2.8714 0.00000 179 2.8833 0.00000 180 2.9787 0.00000 181 2.9984 0.00000 182 3.1597 0.00000 183 3.2332 0.00000 184 3.2719 0.00000 185 3.4084 0.00000 186 3.6789 0.00000 187 3.7261 0.00000 188 3.7358 0.00000 189 3.7694 0.00000 190 3.8071 0.00000 191 3.9290 0.00000 192 3.9779 0.00000 193 4.0385 0.00000 194 4.1509 0.00000 195 4.1729 0.00000 196 4.2855 0.00000 197 4.3311 0.00000 198 4.3719 0.00000 199 4.4467 0.00000 200 4.4767 0.00000 201 4.5004 0.00000 202 4.6472 0.00000 203 4.6931 0.00000 204 4.8759 0.00000 205 4.9289 0.00000 206 4.9713 0.00000 207 4.9999 0.00000 208 5.1314 0.00000 209 5.1853 0.00000 210 5.2518 0.00000 211 5.2943 0.00000 212 5.3597 0.00000 213 5.4234 0.00000 214 5.5400 0.00000 215 5.5500 0.00000 216 5.5971 0.00000 217 5.6054 0.00000 218 5.6845 0.00000 219 5.7120 0.00000 220 5.7642 0.00000 221 5.7665 0.00000 222 5.8925 0.00000 223 6.0119 0.00000 224 6.0245 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0466 2.00000 3 -26.2842 2.00000 4 -26.2610 2.00000 5 -26.1158 2.00000 6 -26.0960 2.00000 7 -25.6260 2.00000 8 -25.6228 2.00000 9 -25.0214 2.00000 10 -24.9753 2.00000 11 -24.8654 2.00000 12 -24.8600 2.00000 13 -24.7486 2.00000 14 -24.7410 2.00000 15 -24.4448 2.00000 16 -24.4372 2.00000 17 -23.9203 2.00000 18 -23.9139 2.00000 19 -23.8242 2.00000 20 -23.7928 2.00000 21 -23.7132 2.00000 22 -23.6596 2.00000 23 -23.1592 2.00000 24 -23.1367 2.00000 25 -22.9432 2.00000 26 -22.9330 2.00000 27 -22.1602 2.00000 28 -22.1521 2.00000 29 -21.8630 2.00000 30 -21.8601 2.00000 31 -21.6017 2.00000 32 -21.5577 2.00000 33 -21.2451 2.00000 34 -21.2016 2.00000 35 -20.5607 2.00000 36 -20.5437 2.00000 37 -20.4871 2.00000 38 -20.4801 2.00000 39 -20.3494 2.00000 40 -20.2829 2.00000 41 -14.4806 2.00000 42 -14.3096 2.00000 43 -14.0754 2.00000 44 -14.0518 2.00000 45 -13.9828 2.00000 46 -13.9735 2.00000 47 -13.3684 2.00000 48 -13.3536 2.00000 49 -13.1399 2.00000 50 -13.0291 2.00000 51 -12.8575 2.00000 52 -12.7451 2.00000 53 -12.4624 2.00000 54 -12.1614 2.00000 55 -11.7568 2.00000 56 -11.6734 2.00000 57 -11.4775 2.00000 58 -11.4411 2.00000 59 -11.2694 2.00000 60 -11.1022 2.00000 61 -11.0190 2.00000 62 -10.9843 2.00000 63 -10.8431 2.00000 64 -10.7924 2.00000 65 -10.7891 2.00000 66 -10.6922 2.00000 67 -10.6778 2.00000 68 -10.6078 2.00000 69 -10.4636 2.00000 70 -10.4170 2.00000 71 -10.2762 2.00000 72 -10.2330 2.00000 73 -9.9726 2.00000 74 -9.9671 2.00000 75 -9.9371 2.00000 76 -9.7978 2.00000 77 -9.7822 2.00000 78 -9.6957 2.00000 79 -9.6586 2.00000 80 -9.5828 2.00000 81 -9.4681 2.00000 82 -9.4040 2.00000 83 -9.3533 2.00000 84 -9.3390 2.00000 85 -9.0779 2.00000 86 -8.8177 2.00000 87 -8.6668 2.00000 88 -8.6275 2.00000 89 -8.5024 2.00000 90 -8.4522 2.00000 91 -8.3398 2.00000 92 -8.2209 2.00000 93 -8.1578 2.00000 94 -8.1315 2.00000 95 -8.1039 2.00000 96 -8.0975 2.00000 97 -8.0225 2.00000 98 -7.9687 2.00000 99 -7.8855 2.00000 100 -7.8485 2.00000 101 -7.7318 2.00000 102 -7.7133 2.00000 103 -7.7041 2.00000 104 -7.6747 2.00000 105 -7.6610 2.00000 106 -7.5946 2.00000 107 -7.5171 2.00000 108 -7.4847 2.00000 109 -7.3990 2.00000 110 -7.3318 2.00000 111 -7.2879 2.00000 112 -7.2873 2.00000 113 -7.2352 2.00000 114 -7.1426 2.00000 115 -7.0068 2.00000 116 -6.9903 2.00000 117 -6.8087 2.00000 118 -6.7669 2.00000 119 -6.7051 2.00000 120 -6.6787 2.00000 121 -6.6452 2.00000 122 -6.6111 2.00000 123 -6.4415 2.00000 124 -6.4346 2.00000 125 -6.2453 2.00000 126 -6.1008 2.00000 127 -5.9082 2.00000 128 -5.8993 2.00000 129 -5.6900 2.00000 130 -5.6708 2.00000 131 -5.5432 2.00000 132 -5.5174 2.00000 133 -5.3810 2.00000 134 -5.3238 2.00000 135 -5.1367 2.00000 136 -5.1350 2.00000 137 -4.9177 2.00000 138 -4.8977 2.00000 139 -4.7830 2.00000 140 -4.7221 2.00000 141 -4.5550 2.00000 142 -4.5025 2.00000 143 -4.3790 2.00000 144 -4.3731 2.00000 145 -4.2607 2.00000 146 -4.1836 2.00000 147 -4.0650 2.00000 148 -4.0312 2.00000 149 -3.9598 2.00000 150 -3.9399 2.00000 151 -3.8728 2.00000 152 -3.8638 2.00000 153 -3.4368 2.00000 154 -3.3990 2.00000 155 -2.5320 2.00000 156 -2.4970 2.00000 157 -2.2640 2.00000 158 -2.2354 2.00000 159 -2.0618 1.85945 160 -2.0459 1.69449 161 -1.9721 0.28782 162 -1.0964 0.00000 163 -0.6544 0.00000 164 -0.1903 0.00000 165 -0.0850 0.00000 166 0.5155 0.00000 167 0.6099 0.00000 168 1.1813 0.00000 169 1.3787 0.00000 170 1.6842 0.00000 171 1.9565 0.00000 172 1.9570 0.00000 173 2.2835 0.00000 174 2.4044 0.00000 175 2.5198 0.00000 176 2.7040 0.00000 177 2.7348 0.00000 178 2.8279 0.00000 179 2.9896 0.00000 180 3.0109 0.00000 181 3.1725 0.00000 182 3.2380 0.00000 183 3.3491 0.00000 184 3.5121 0.00000 185 3.5153 0.00000 186 3.5300 0.00000 187 3.5734 0.00000 188 3.6628 0.00000 189 3.7670 0.00000 190 3.7883 0.00000 191 3.8803 0.00000 192 3.8916 0.00000 193 3.9752 0.00000 194 4.0380 0.00000 195 4.1253 0.00000 196 4.2506 0.00000 197 4.2923 0.00000 198 4.3637 0.00000 199 4.5421 0.00000 200 4.5798 0.00000 201 4.6601 0.00000 202 4.6926 0.00000 203 4.7340 0.00000 204 4.7530 0.00000 205 4.8398 0.00000 206 4.9230 0.00000 207 5.0065 0.00000 208 5.0212 0.00000 209 5.1560 0.00000 210 5.1995 0.00000 211 5.2638 0.00000 212 5.3394 0.00000 213 5.3851 0.00000 214 5.4235 0.00000 215 5.4448 0.00000 216 5.5941 0.00000 217 5.6006 0.00000 218 5.6451 0.00000 219 5.7072 0.00000 220 5.7318 0.00000 221 5.8143 0.00000 222 5.8222 0.00000 223 5.9430 0.00000 224 5.9868 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0529 2.00000 2 -28.0526 2.00000 3 -26.2750 2.00000 4 -26.2750 2.00000 5 -26.1045 2.00000 6 -26.1045 2.00000 7 -25.6228 2.00000 8 -25.6227 2.00000 9 -25.0150 2.00000 10 -25.0150 2.00000 11 -24.8312 2.00000 12 -24.8312 2.00000 13 -24.7463 2.00000 14 -24.7442 2.00000 15 -24.3829 2.00000 16 -24.3827 2.00000 17 -23.9660 2.00000 18 -23.9658 2.00000 19 -23.8452 2.00000 20 -23.8452 2.00000 21 -23.6852 2.00000 22 -23.6851 2.00000 23 -23.1331 2.00000 24 -23.1329 2.00000 25 -22.9515 2.00000 26 -22.9509 2.00000 27 -22.1604 2.00000 28 -22.1583 2.00000 29 -21.8426 2.00000 30 -21.8400 2.00000 31 -21.5951 2.00000 32 -21.5947 2.00000 33 -21.2276 2.00000 34 -21.2275 2.00000 35 -20.5582 2.00000 36 -20.5538 2.00000 37 -20.4734 2.00000 38 -20.4718 2.00000 39 -20.3205 2.00000 40 -20.3199 2.00000 41 -14.3052 2.00000 42 -14.3050 2.00000 43 -14.0632 2.00000 44 -14.0632 2.00000 45 -13.9826 2.00000 46 -13.9826 2.00000 47 -13.3244 2.00000 48 -13.3244 2.00000 49 -13.0250 2.00000 50 -13.0249 2.00000 51 -12.7398 2.00000 52 -12.7397 2.00000 53 -12.5387 2.00000 54 -12.5387 2.00000 55 -11.5857 2.00000 56 -11.5857 2.00000 57 -11.4535 2.00000 58 -11.4534 2.00000 59 -11.3387 2.00000 60 -11.3385 2.00000 61 -11.1252 2.00000 62 -11.1252 2.00000 63 -10.7701 2.00000 64 -10.7699 2.00000 65 -10.7134 2.00000 66 -10.7133 2.00000 67 -10.6546 2.00000 68 -10.6545 2.00000 69 -10.4803 2.00000 70 -10.4802 2.00000 71 -10.3424 2.00000 72 -10.3424 2.00000 73 -10.0299 2.00000 74 -10.0280 2.00000 75 -9.7863 2.00000 76 -9.7863 2.00000 77 -9.6645 2.00000 78 -9.6641 2.00000 79 -9.6184 2.00000 80 -9.6184 2.00000 81 -9.4929 2.00000 82 -9.4918 2.00000 83 -9.3777 2.00000 84 -9.3776 2.00000 85 -8.9369 2.00000 86 -8.9366 2.00000 87 -8.6577 2.00000 88 -8.6577 2.00000 89 -8.4165 2.00000 90 -8.4163 2.00000 91 -8.2138 2.00000 92 -8.2136 2.00000 93 -8.1177 2.00000 94 -8.1175 2.00000 95 -8.0399 2.00000 96 -8.0395 2.00000 97 -7.9853 2.00000 98 -7.9852 2.00000 99 -7.9144 2.00000 100 -7.9144 2.00000 101 -7.7191 2.00000 102 -7.7188 2.00000 103 -7.6616 2.00000 104 -7.6615 2.00000 105 -7.5723 2.00000 106 -7.5712 2.00000 107 -7.5145 2.00000 108 -7.5143 2.00000 109 -7.4170 2.00000 110 -7.4170 2.00000 111 -7.3359 2.00000 112 -7.3358 2.00000 113 -7.1607 2.00000 114 -7.1601 2.00000 115 -7.0329 2.00000 116 -7.0325 2.00000 117 -6.7852 2.00000 118 -6.7850 2.00000 119 -6.6780 2.00000 120 -6.6776 2.00000 121 -6.6469 2.00000 122 -6.6463 2.00000 123 -6.4510 2.00000 124 -6.4506 2.00000 125 -6.1779 2.00000 126 -6.1772 2.00000 127 -5.8023 2.00000 128 -5.8022 2.00000 129 -5.6127 2.00000 130 -5.6126 2.00000 131 -5.5250 2.00000 132 -5.5247 2.00000 133 -5.3484 2.00000 134 -5.3481 2.00000 135 -5.1856 2.00000 136 -5.1850 2.00000 137 -4.8652 2.00000 138 -4.8643 2.00000 139 -4.6547 2.00000 140 -4.6535 2.00000 141 -4.5631 2.00000 142 -4.5628 2.00000 143 -4.4463 2.00000 144 -4.4457 2.00000 145 -4.2272 2.00000 146 -4.2267 2.00000 147 -4.0392 2.00000 148 -4.0381 2.00000 149 -3.9476 2.00000 150 -3.9449 2.00000 151 -3.8752 2.00000 152 -3.8744 2.00000 153 -3.4191 2.00000 154 -3.4190 2.00000 155 -2.5147 2.00000 156 -2.5139 2.00000 157 -2.2555 2.00000 158 -2.2535 2.00000 159 -2.0523 1.77184 160 -2.0491 1.73523 161 -1.9590 0.15119 162 -1.9589 0.15107 163 -0.1177 0.00000 164 -0.1177 0.00000 165 0.6185 0.00000 166 0.6185 0.00000 167 0.9696 0.00000 168 0.9697 0.00000 169 1.2801 0.00000 170 1.2801 0.00000 171 1.5434 0.00000 172 1.5435 0.00000 173 2.3863 0.00000 174 2.3864 0.00000 175 2.5373 0.00000 176 2.5374 0.00000 177 2.8722 0.00000 178 2.8723 0.00000 179 3.0255 0.00000 180 3.0257 0.00000 181 3.1485 0.00000 182 3.1486 0.00000 183 3.2049 0.00000 184 3.2050 0.00000 185 3.5496 0.00000 186 3.5497 0.00000 187 3.7461 0.00000 188 3.7463 0.00000 189 3.8035 0.00000 190 3.8035 0.00000 191 3.9210 0.00000 192 3.9211 0.00000 193 4.1009 0.00000 194 4.1010 0.00000 195 4.1807 0.00000 196 4.1807 0.00000 197 4.3573 0.00000 198 4.3573 0.00000 199 4.4496 0.00000 200 4.4496 0.00000 201 4.5776 0.00000 202 4.5779 0.00000 203 4.7453 0.00000 204 4.7458 0.00000 205 4.9054 0.00000 206 4.9056 0.00000 207 5.0384 0.00000 208 5.0386 0.00000 209 5.1753 0.00000 210 5.1754 0.00000 211 5.3407 0.00000 212 5.3411 0.00000 213 5.3837 0.00000 214 5.3837 0.00000 215 5.4697 0.00000 216 5.4697 0.00000 217 5.5327 0.00000 218 5.5331 0.00000 219 5.7123 0.00000 220 5.7125 0.00000 221 5.8288 0.00000 222 5.8290 0.00000 223 5.8922 0.00000 224 5.8924 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.0525 2.00000 2 -28.0481 2.00000 3 -26.2830 2.00000 4 -26.2615 2.00000 5 -26.1212 2.00000 6 -26.0915 2.00000 7 -25.6255 2.00000 8 -25.6240 2.00000 9 -25.0043 2.00000 10 -24.9968 2.00000 11 -24.8831 2.00000 12 -24.8317 2.00000 13 -24.7459 2.00000 14 -24.7437 2.00000 15 -24.4587 2.00000 16 -24.4284 2.00000 17 -23.9310 2.00000 18 -23.8959 2.00000 19 -23.8279 2.00000 20 -23.8170 2.00000 21 -23.6762 2.00000 22 -23.6754 2.00000 23 -23.1577 2.00000 24 -23.1384 2.00000 25 -22.9454 2.00000 26 -22.9313 2.00000 27 -22.1587 2.00000 28 -22.1537 2.00000 29 -21.8727 2.00000 30 -21.8550 2.00000 31 -21.5872 2.00000 32 -21.5612 2.00000 33 -21.2613 2.00000 34 -21.1920 2.00000 35 -20.5648 2.00000 36 -20.5406 2.00000 37 -20.5005 2.00000 38 -20.4463 2.00000 39 -20.3831 2.00000 40 -20.2683 2.00000 41 -14.4906 2.00000 42 -14.3021 2.00000 43 -14.0776 2.00000 44 -14.0508 2.00000 45 -13.9818 2.00000 46 -13.9763 2.00000 47 -13.3720 2.00000 48 -13.3303 2.00000 49 -13.0858 2.00000 50 -13.0605 2.00000 51 -12.8382 2.00000 52 -12.8193 2.00000 53 -12.4513 2.00000 54 -12.2047 2.00000 55 -11.6632 2.00000 56 -11.5648 2.00000 57 -11.4655 2.00000 58 -11.4440 2.00000 59 -11.3581 2.00000 60 -11.3040 2.00000 61 -11.0627 2.00000 62 -10.9295 2.00000 63 -10.8047 2.00000 64 -10.7693 2.00000 65 -10.7563 2.00000 66 -10.7419 2.00000 67 -10.6309 2.00000 68 -10.5262 2.00000 69 -10.4788 2.00000 70 -10.3680 2.00000 71 -10.3312 2.00000 72 -10.3148 2.00000 73 -9.9832 2.00000 74 -9.9680 2.00000 75 -9.8707 2.00000 76 -9.8080 2.00000 77 -9.7494 2.00000 78 -9.6223 2.00000 79 -9.6123 2.00000 80 -9.5570 2.00000 81 -9.4713 2.00000 82 -9.4681 2.00000 83 -9.4192 2.00000 84 -9.3599 2.00000 85 -9.0658 2.00000 86 -8.9801 2.00000 87 -8.6630 2.00000 88 -8.6289 2.00000 89 -8.4662 2.00000 90 -8.4386 2.00000 91 -8.3262 2.00000 92 -8.2452 2.00000 93 -8.1020 2.00000 94 -8.0771 2.00000 95 -8.0732 2.00000 96 -8.0513 2.00000 97 -7.9885 2.00000 98 -7.9848 2.00000 99 -7.9475 2.00000 100 -7.8733 2.00000 101 -7.7726 2.00000 102 -7.7561 2.00000 103 -7.6598 2.00000 104 -7.6259 2.00000 105 -7.5866 2.00000 106 -7.5372 2.00000 107 -7.5008 2.00000 108 -7.4638 2.00000 109 -7.3923 2.00000 110 -7.3755 2.00000 111 -7.3393 2.00000 112 -7.2968 2.00000 113 -7.2180 2.00000 114 -7.2136 2.00000 115 -7.1219 2.00000 116 -7.0274 2.00000 117 -6.7944 2.00000 118 -6.7717 2.00000 119 -6.7069 2.00000 120 -6.6932 2.00000 121 -6.6617 2.00000 122 -6.5606 2.00000 123 -6.4311 2.00000 124 -6.3428 2.00000 125 -6.2175 2.00000 126 -6.1772 2.00000 127 -5.9083 2.00000 128 -5.9040 2.00000 129 -5.6770 2.00000 130 -5.6710 2.00000 131 -5.5457 2.00000 132 -5.5255 2.00000 133 -5.3984 2.00000 134 -5.2912 2.00000 135 -5.1397 2.00000 136 -5.1314 2.00000 137 -4.9394 2.00000 138 -4.8786 2.00000 139 -4.7762 2.00000 140 -4.6978 2.00000 141 -4.5278 2.00000 142 -4.5260 2.00000 143 -4.3983 2.00000 144 -4.3960 2.00000 145 -4.2490 2.00000 146 -4.1895 2.00000 147 -4.0549 2.00000 148 -4.0249 2.00000 149 -3.9708 2.00000 150 -3.9441 2.00000 151 -3.8708 2.00000 152 -3.8697 2.00000 153 -3.4419 2.00000 154 -3.3899 2.00000 155 -2.5426 2.00000 156 -2.4944 2.00000 157 -2.2537 2.00000 158 -2.2362 2.00000 159 -2.0592 1.83820 160 -2.0490 1.73320 161 -1.6335 0.00000 162 -1.5832 0.00000 163 -0.6564 0.00000 164 -0.4867 0.00000 165 0.3423 0.00000 166 0.4814 0.00000 167 1.1101 0.00000 168 1.1329 0.00000 169 1.6189 0.00000 170 1.6199 0.00000 171 1.7483 0.00000 172 1.8099 0.00000 173 2.2042 0.00000 174 2.2181 0.00000 175 2.5164 0.00000 176 2.5752 0.00000 177 2.7151 0.00000 178 2.8329 0.00000 179 2.8742 0.00000 180 2.8996 0.00000 181 3.2435 0.00000 182 3.2534 0.00000 183 3.3249 0.00000 184 3.4113 0.00000 185 3.5165 0.00000 186 3.5494 0.00000 187 3.6602 0.00000 188 3.6906 0.00000 189 3.8418 0.00000 190 3.8625 0.00000 191 3.8677 0.00000 192 3.9745 0.00000 193 4.0427 0.00000 194 4.0642 0.00000 195 4.2364 0.00000 196 4.3008 0.00000 197 4.3082 0.00000 198 4.3625 0.00000 199 4.4559 0.00000 200 4.4653 0.00000 201 4.6205 0.00000 202 4.7361 0.00000 203 4.8045 0.00000 204 4.8336 0.00000 205 4.8742 0.00000 206 4.9354 0.00000 207 4.9682 0.00000 208 5.0163 0.00000 209 5.0797 0.00000 210 5.1906 0.00000 211 5.2762 0.00000 212 5.2809 0.00000 213 5.3122 0.00000 214 5.3762 0.00000 215 5.5256 0.00000 216 5.5546 0.00000 217 5.6085 0.00000 218 5.6410 0.00000 219 5.7117 0.00000 220 5.7137 0.00000 221 5.7955 0.00000 222 5.8107 0.00000 223 5.8676 0.00000 224 5.9540 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 -0.000 0.002 -0.001 -0.000 0.006 -0.003 9.677 30.933 -0.000 0.010 -0.005 -0.001 0.022 -0.010 -0.000 -0.000 6.922 0.001 -0.000 10.352 0.001 -0.000 0.002 0.010 0.001 6.922 0.001 0.001 10.353 0.002 -0.001 -0.005 -0.000 0.001 6.921 -0.000 0.002 10.350 -0.000 -0.001 10.352 0.001 -0.000 14.565 0.002 -0.001 0.006 0.022 0.001 10.353 0.002 0.002 14.567 0.003 -0.003 -0.010 -0.000 0.002 10.350 -0.001 0.003 14.562 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.001 0.007 -0.000 0.000 0.007 -0.000 0.000 0.001 0.002 0.000 0.007 0.001 0.000 0.008 0.002 0.001 0.003 0.000 -0.003 0.008 0.000 -0.004 0.009 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.002 -0.034 0.015 -0.000 0.004 -0.003 0.004 0.004 -0.007 -0.020 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.002 -0.000 0.096 0.001 0.002 -0.010 -0.000 -0.000 -0.000 -0.001 0.000 -0.001 -0.008 -0.034 0.001 0.001 0.099 -0.011 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.009 -0.010 0.015 -0.001 0.002 -0.011 0.112 -0.000 0.001 -0.012 -0.006 -0.001 0.004 -0.019 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.000 -0.002 -0.006 0.000 0.000 0.001 0.017 0.007 0.003 0.009 0.012 0.004 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.004 0.012 -0.007 0.000 0.000 0.003 0.004 0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.020 0.001 -0.001 0.009 -0.019 0.000 -0.001 0.002 0.009 0.004 -0.012 0.042 -0.006 0.014 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.012 0.010 -0.006 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289640 Edisp (eV): -5.04888 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78471.04328 78061.32821-84752.54318 -90.52099 701.41760 169.30387 Hartree 83103.51791 83212.24433-77246.28249 -78.55792 397.55685 154.38924 E(xc) -1468.28408 -1471.59980 -1472.89733 -0.21911 1.66741 0.22860 Local ************************157653.67143 173.77113 -1037.51438 -331.44241 n-local -844.86235 -843.17324 -850.06636 0.63235 3.22532 -0.41597 augment 202.17372 215.23456 219.04375 -0.33306 -3.96659 0.56739 Kinetic 5994.85063 6178.32859 6240.63894 -4.74911 -59.52867 8.17424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42543 -6.86785 -6.04338 0.00085 0.23070 0.02238 ------------------------------------------------------------------------------------- Total 4.81493 1.38069 -1.73997 0.02413 3.08824 0.82735 in kB 4.15626 1.19182 -1.50195 0.02083 2.66577 0.71417 external pressure = 1.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.625E+01 -.101E+01 0.142E+03 -.570E+01 0.104E+01 -.143E+03 -.566E+00 -.945E-01 0.117E+01 -.258E-02 0.153E-01 0.315E-01 0.624E+01 -.983E+00 0.142E+03 -.570E+01 0.104E+01 -.143E+03 -.566E+00 -.945E-01 0.117E+01 0.338E-02 -.129E-01 0.254E-01 0.198E+01 -.407E+01 -.272E+03 -.216E+01 0.407E+01 0.270E+03 0.151E+00 -.675E-01 0.198E+01 0.556E-03 -.568E-03 0.480E-01 0.198E+01 -.407E+01 -.272E+03 -.216E+01 0.407E+01 0.270E+03 0.151E+00 -.675E-01 0.198E+01 0.606E-03 -.111E-02 0.476E-01 0.536E+01 -.174E+02 -.273E+03 -.680E+01 0.188E+02 0.269E+03 0.175E+01 -.119E+01 0.434E+01 0.453E-03 0.983E-03 0.124E+00 0.588E+01 0.121E+02 0.997E+03 -.714E+01 -.133E+02 -.100E+04 0.168E+01 0.127E+01 0.601E+01 0.220E-02 0.122E-01 -.561E-02 0.536E+01 -.174E+02 -.273E+03 -.680E+01 0.188E+02 0.269E+03 0.175E+01 -.119E+01 0.434E+01 -.760E-03 -.325E-02 0.117E+00 0.590E+01 0.121E+02 0.997E+03 -.714E+01 -.133E+02 -.100E+04 0.168E+01 0.127E+01 0.601E+01 -.891E-02 -.268E-01 0.211E+00 -.165E+03 0.110E+03 -.306E+03 0.197E+03 -.131E+03 0.307E+03 -.319E+02 0.206E+02 -.347E+00 -.360E-02 0.131E-02 0.116E+00 0.202E+03 -.188E+03 0.111E+04 -.232E+03 0.222E+03 -.112E+04 0.297E+02 -.339E+02 0.143E+02 -.887E-01 0.148E+00 0.246E-01 -.165E+03 0.110E+03 -.306E+03 0.197E+03 -.131E+03 0.307E+03 -.319E+02 0.206E+02 -.347E+00 -.397E-02 0.601E-03 0.122E+00 0.202E+03 -.188E+03 0.111E+04 -.232E+03 0.222E+03 -.112E+04 0.297E+02 -.339E+02 0.143E+02 0.496E-01 -.695E-01 0.153E-01 0.155E+02 -.111E+03 -.742E+03 -.190E+02 0.129E+03 0.774E+03 0.354E+01 -.177E+02 -.321E+02 0.288E-02 0.471E-02 0.136E+00 -.479E+01 0.210E+03 0.129E+04 0.630E+01 -.246E+03 -.133E+04 -.156E+01 0.357E+02 0.403E+02 0.729E-02 0.727E-01 0.173E-01 0.155E+02 -.111E+03 -.742E+03 -.190E+02 0.129E+03 0.774E+03 0.354E+01 -.177E+02 -.321E+02 0.246E-02 0.128E-02 0.134E+00 -.479E+01 0.210E+03 0.129E+04 0.630E+01 -.246E+03 -.133E+04 -.156E+01 0.357E+02 0.403E+02 0.656E-02 -.143E+00 -.101E+00 -.254E+02 -.148E+03 0.179E+03 0.308E+02 0.174E+03 -.221E+03 -.539E+01 -.263E+02 0.414E+02 0.557E-02 0.151E-02 0.941E-01 0.647E+02 0.121E+03 0.551E+03 -.724E+02 -.138E+03 -.520E+03 0.763E+01 0.160E+02 -.305E+02 0.281E-01 0.563E-01 0.883E-02 -.254E+02 -.148E+03 0.179E+03 0.308E+02 0.174E+03 -.221E+03 -.539E+01 -.263E+02 0.414E+02 0.234E-02 -.146E-01 0.867E-01 0.648E+02 0.122E+03 0.551E+03 -.724E+02 -.138E+03 -.520E+03 0.763E+01 0.160E+02 -.305E+02 -.329E-01 -.998E-01 0.249E+00 0.193E+03 0.131E+03 -.250E+03 -.229E+03 -.158E+03 0.246E+03 0.357E+02 0.265E+02 0.387E+01 0.330E-02 0.668E-02 0.112E+00 -.264E+03 -.851E+02 0.996E+03 0.301E+03 0.102E+03 -.998E+03 -.373E+02 -.165E+02 0.254E+01 -.435E-01 -.332E-01 0.114E-01 0.193E+03 0.131E+03 -.250E+03 -.229E+03 -.158E+03 0.246E+03 0.357E+02 0.265E+02 0.387E+01 0.184E-02 0.703E-02 0.102E+00 -.264E+03 -.852E+02 0.996E+03 0.301E+03 0.102E+03 -.998E+03 -.373E+02 -.165E+02 0.254E+01 0.133E+00 0.712E-01 0.832E-01 -.162E+02 -.257E+02 0.217E+03 0.368E+00 0.336E+02 -.254E+03 0.157E+02 -.803E+01 0.360E+02 0.792E-02 0.105E-01 0.850E-01 0.265E+02 0.326E+02 0.590E+03 -.178E+02 -.424E+02 -.561E+03 -.875E+01 0.962E+01 -.289E+02 -.488E-01 0.798E-01 0.111E+00 -.162E+02 -.256E+02 0.217E+03 0.368E+00 0.336E+02 -.254E+03 0.157E+02 -.803E+01 0.360E+02 -.251E-03 -.207E-01 0.973E-01 0.264E+02 0.328E+02 0.590E+03 -.178E+02 -.424E+02 -.561E+03 -.875E+01 0.962E+01 -.289E+02 0.280E-01 -.632E-01 0.773E-01 -.380E+02 0.406E+02 0.499E+02 0.744E+02 -.558E+02 -.546E+02 -.363E+02 0.152E+02 0.454E+01 0.813E-02 -.985E-02 0.976E-01 0.462E+02 -.508E+02 0.757E+03 -.704E+02 0.582E+02 -.743E+03 0.240E+02 -.738E+01 -.138E+02 -.218E-01 -.780E-01 0.826E-01 -.380E+02 0.406E+02 0.500E+02 0.744E+02 -.558E+02 -.546E+02 -.363E+02 0.152E+02 0.454E+01 0.158E-02 0.152E-01 0.965E-01 0.462E+02 -.510E+02 0.757E+03 -.704E+02 0.582E+02 -.743E+03 0.240E+02 -.738E+01 -.138E+02 0.344E-01 0.119E+00 0.889E-01 0.497E+02 -.139E+02 0.201E+03 -.703E+02 0.307E+02 -.172E+03 0.203E+02 -.166E+02 -.291E+02 -.208E-01 0.575E-02 0.140E+00 -.379E+02 -.327E+01 0.493E+03 0.216E+02 -.105E+02 -.466E+03 0.161E+02 0.135E+02 -.269E+02 -.221E-01 0.110E-01 0.533E-01 0.497E+02 -.139E+02 0.201E+03 -.703E+02 0.307E+02 -.172E+03 0.203E+02 -.166E+02 -.291E+02 -.163E-01 -.976E-02 0.562E-01 -.380E+02 -.325E+01 0.492E+03 0.216E+02 -.105E+02 -.466E+03 0.161E+02 0.135E+02 -.269E+02 0.292E-01 -.138E-01 0.138E+00 0.182E+02 0.132E+02 -.758E+03 -.297E+02 -.116E+02 0.784E+03 0.112E+02 -.137E+01 -.268E+02 0.108E-02 0.268E-02 0.152E+00 -.342E+02 -.491E+01 -.101E+04 0.136E+02 0.340E+02 0.100E+04 0.206E+02 -.293E+02 0.144E+02 0.212E-01 -.666E-02 0.134E+00 0.182E+02 0.132E+02 -.758E+03 -.297E+02 -.116E+02 0.784E+03 0.112E+02 -.137E+01 -.268E+02 0.845E-03 0.271E-03 0.153E+00 -.342E+02 -.491E+01 -.101E+04 0.136E+02 0.340E+02 0.100E+04 0.206E+02 -.293E+02 0.144E+02 0.211E-01 -.701E-02 0.133E+00 0.776E+00 -.194E+02 -.820E+03 0.104E+02 0.113E+02 0.851E+03 -.110E+02 0.847E+01 -.309E+02 -.489E-02 -.271E-02 0.161E+00 -.152E+02 0.492E+01 -.103E+04 0.510E+02 0.588E+01 0.104E+04 -.358E+02 -.108E+02 -.675E+01 -.139E-01 0.306E-02 0.139E+00 0.776E+00 -.194E+02 -.820E+03 0.104E+02 0.113E+02 0.851E+03 -.110E+02 0.847E+01 -.309E+02 -.509E-02 -.658E-03 0.161E+00 -.152E+02 0.492E+01 -.103E+04 0.510E+02 0.588E+01 0.104E+04 -.358E+02 -.108E+02 -.675E+01 -.140E-01 0.327E-02 0.140E+00 0.144E+02 -.629E+02 -.106E+04 -.170E+02 0.857E+02 0.103E+04 0.268E+01 -.227E+02 0.367E+02 -.205E-02 -.459E-03 0.936E-01 -.117E+02 0.418E+01 -.496E+03 0.140E+02 -.340E+01 0.525E+03 -.222E+01 -.713E+00 -.292E+02 -.870E-03 -.784E-02 0.140E+00 0.144E+02 -.629E+02 -.106E+04 -.170E+02 0.857E+02 0.103E+04 0.268E+01 -.227E+02 0.367E+02 -.208E-02 -.386E-03 0.936E-01 -.117E+02 0.418E+01 -.496E+03 0.140E+02 -.340E+01 0.525E+03 -.222E+01 -.713E+00 -.292E+02 -.130E-02 -.637E-02 0.145E+00 0.331E+01 -.280E+02 -.485E+02 -.502E+01 0.321E+02 0.555E+02 0.174E+01 -.405E+01 -.695E+01 0.595E-03 0.120E-02 0.150E-01 0.176E+01 0.193E+02 0.184E+03 0.410E+00 -.225E+02 -.190E+03 -.210E+01 0.317E+01 0.587E+01 -.213E-01 0.228E-01 0.282E-01 0.331E+01 -.280E+02 -.485E+02 -.502E+01 0.321E+02 0.555E+02 0.174E+01 -.405E+01 -.695E+01 0.538E-04 -.118E-02 0.169E-01 0.173E+01 0.194E+02 0.184E+03 0.410E+00 -.225E+02 -.190E+03 -.210E+01 0.317E+01 0.587E+01 0.982E-02 -.141E-01 0.837E-02 -.550E+02 0.323E+02 0.202E+02 0.614E+02 -.374E+02 -.190E+02 -.643E+01 0.502E+01 -.114E+01 0.122E-02 0.272E-02 0.139E-01 0.432E+02 -.199E+02 0.122E+03 -.485E+02 0.246E+02 -.124E+03 0.542E+01 -.467E+01 0.154E+01 -.390E-02 0.137E-01 0.938E-02 -.550E+02 0.324E+02 0.202E+02 0.614E+02 -.374E+02 -.190E+02 -.643E+01 0.502E+01 -.114E+01 -.411E-03 -.282E-02 0.147E-01 0.432E+02 -.199E+02 0.122E+03 -.485E+02 0.246E+02 -.124E+03 0.542E+01 -.467E+01 0.154E+01 0.307E-02 -.154E-01 0.223E-01 0.506E+02 0.326E+02 0.235E+02 -.577E+02 -.367E+02 -.242E+02 0.702E+01 0.416E+01 0.664E+00 -.136E-02 -.319E-02 0.145E-01 -.309E+02 -.279E+02 0.124E+03 0.369E+02 0.320E+02 -.124E+03 -.585E+01 -.408E+01 0.258E-01 -.876E-02 -.149E-01 0.219E-01 0.506E+02 0.326E+02 0.235E+02 -.577E+02 -.367E+02 -.242E+02 0.702E+01 0.416E+01 0.664E+00 -.219E-02 0.104E-02 0.148E-01 -.309E+02 -.279E+02 0.124E+03 0.369E+02 0.320E+02 -.124E+03 -.585E+01 -.408E+01 0.258E-01 0.831E-02 0.144E-01 0.815E-02 0.214E+02 -.514E+02 -.194E+02 -.232E+02 0.589E+02 0.221E+02 0.177E+01 -.742E+01 -.275E+01 0.325E-03 0.602E-03 0.170E-01 -.147E+02 0.266E+02 0.194E+03 0.157E+02 -.324E+02 -.199E+03 -.103E+01 0.582E+01 0.501E+01 -.665E-02 -.176E-01 0.944E-02 0.214E+02 -.514E+02 -.194E+02 -.232E+02 0.589E+02 0.221E+02 0.177E+01 -.742E+01 -.275E+01 -.473E-03 0.334E-02 0.149E-01 -.147E+02 0.265E+02 0.194E+03 0.157E+02 -.324E+02 -.199E+03 -.103E+01 0.582E+01 0.501E+01 0.103E-01 0.331E-01 0.136E-01 -.654E+02 0.356E+01 0.585E+02 0.738E+02 -.444E+01 -.600E+02 -.804E+01 0.882E+00 0.146E+01 0.162E-02 0.128E-02 0.233E-01 0.935E+00 -.246E+01 0.157E+03 -.382E+01 0.302E+01 -.161E+03 0.300E+01 -.551E+00 0.490E+01 -.664E-02 0.121E-02 0.343E-02 -.654E+02 0.356E+01 0.586E+02 0.738E+02 -.444E+01 -.600E+02 -.804E+01 0.882E+00 0.146E+01 -.617E-03 -.131E-02 0.778E-02 0.906E+00 -.245E+01 0.156E+03 -.382E+01 0.302E+01 -.161E+03 0.300E+01 -.551E+00 0.490E+01 0.191E-01 -.504E-02 0.364E-01 0.330E+02 0.348E+02 0.931E+02 -.359E+02 -.394E+02 -.979E+02 0.285E+01 0.445E+01 0.478E+01 -.360E-02 -.312E-02 0.279E-01 -.648E+02 -.376E+02 0.108E+03 0.720E+02 0.418E+02 -.110E+03 -.711E+01 -.396E+01 0.131E+01 -.124E-02 -.915E-03 0.937E-02 0.330E+02 0.348E+02 0.932E+02 -.359E+02 -.394E+02 -.979E+02 0.285E+01 0.445E+01 0.478E+01 -.428E-03 -.693E-03 0.487E-02 -.648E+02 -.376E+02 0.108E+03 0.720E+02 0.418E+02 -.110E+03 -.711E+01 -.396E+01 0.131E+01 0.107E-02 0.224E-03 0.198E-01 0.138E+02 -.160E+02 -.613E+02 -.151E+02 0.197E+02 0.572E+02 0.140E+01 -.380E+01 0.429E+01 0.919E-03 -.122E-03 0.236E-01 0.237E+02 0.721E+02 -.208E+03 -.267E+02 -.790E+02 0.211E+03 0.299E+01 0.702E+01 -.297E+01 0.311E-02 0.410E-02 0.149E-01 0.138E+02 -.160E+02 -.613E+02 -.151E+02 0.197E+02 0.572E+02 0.140E+01 -.380E+01 0.429E+01 0.898E-03 -.616E-03 0.240E-01 0.237E+02 0.721E+02 -.208E+03 -.267E+02 -.790E+02 0.211E+03 0.299E+01 0.702E+01 -.297E+01 0.310E-02 0.407E-02 0.147E-01 -.372E+02 0.223E+02 -.882E+02 0.427E+02 -.262E+02 0.856E+02 -.522E+01 0.379E+01 0.249E+01 -.481E-03 0.639E-03 0.241E-01 -.838E+02 0.918E-01 -.182E+03 0.922E+02 -.292E+00 0.183E+03 -.826E+01 0.276E+00 -.781E+00 -.344E-02 -.418E-03 0.188E-01 -.372E+02 0.223E+02 -.882E+02 0.427E+02 -.262E+02 0.856E+02 -.522E+01 0.379E+01 0.249E+01 -.538E-03 0.940E-04 0.241E-01 -.838E+02 0.919E-01 -.182E+03 0.922E+02 -.292E+00 0.183E+03 -.826E+01 0.276E+00 -.781E+00 -.344E-02 -.464E-03 0.186E-01 0.360E+02 0.147E+02 -.104E+03 -.413E+02 -.180E+02 0.101E+03 0.518E+01 0.328E+01 0.256E+01 -.335E-03 -.894E-03 0.247E-01 0.741E+02 -.231E+02 -.208E+03 -.813E+02 0.253E+02 0.211E+03 0.724E+01 -.213E+01 -.314E+01 0.332E-02 -.133E-02 0.161E-01 0.360E+02 0.147E+02 -.104E+03 -.413E+02 -.180E+02 0.101E+03 0.518E+01 0.328E+01 0.256E+01 -.343E-03 -.436E-03 0.247E-01 0.741E+02 -.231E+02 -.208E+03 -.813E+02 0.253E+02 0.211E+03 0.724E+01 -.213E+01 -.314E+01 0.331E-02 -.130E-02 0.163E-01 -.594E+01 -.533E+02 -.738E+02 0.688E+01 0.596E+02 0.691E+02 -.999E+00 -.645E+01 0.460E+01 -.466E-03 -.504E-03 0.252E-01 0.399E+01 0.474E+02 -.125E+03 -.537E+01 -.530E+02 0.121E+03 0.136E+01 0.569E+01 0.406E+01 -.319E-04 0.399E-02 0.258E-01 -.594E+01 -.533E+02 -.738E+02 0.688E+01 0.596E+02 0.691E+02 -.999E+00 -.645E+01 0.460E+01 -.511E-03 -.123E-03 0.248E-01 0.399E+01 0.474E+02 -.125E+03 -.537E+01 -.530E+02 0.121E+03 0.136E+01 0.569E+01 0.406E+01 -.568E-04 0.393E-02 0.261E-01 0.673E+02 0.203E+02 -.228E+03 -.737E+02 -.228E+02 0.233E+03 0.639E+01 0.241E+01 -.460E+01 0.544E-02 0.227E-02 0.254E-02 0.354E+02 0.551E+01 -.208E+02 -.417E+02 -.641E+01 0.167E+02 0.644E+01 0.940E+00 0.403E+01 0.223E-04 -.102E-02 0.200E-01 0.673E+02 0.203E+02 -.228E+03 -.737E+02 -.228E+02 0.233E+03 0.639E+01 0.241E+01 -.460E+01 0.543E-02 0.227E-02 0.255E-02 0.354E+02 0.550E+01 -.208E+02 -.417E+02 -.641E+01 0.167E+02 0.644E+01 0.940E+00 0.403E+01 -.131E-03 -.732E-03 0.211E-01 -.702E+02 0.114E+02 -.224E+03 0.772E+02 -.133E+02 0.227E+03 -.703E+01 0.183E+01 -.386E+01 -.566E-02 0.638E-03 0.383E-02 -.326E+02 0.465E+01 -.156E+02 0.385E+02 -.548E+01 0.111E+02 -.596E+01 0.799E+00 0.452E+01 0.626E-05 -.246E-03 0.207E-01 -.702E+02 0.114E+02 -.224E+03 0.772E+02 -.133E+02 0.227E+03 -.703E+01 0.183E+01 -.386E+01 -.565E-02 0.640E-03 0.383E-02 -.326E+02 0.465E+01 -.156E+02 0.385E+02 -.548E+01 0.111E+02 -.596E+01 0.799E+00 0.452E+01 0.322E-04 -.566E-03 0.194E-01 ----------------------------------------------------------------------------------------------- -.293E+02 0.667E+02 0.386E+02 0.348E-12 -.648E-13 -.210E-11 0.293E+02 -.667E+02 -.440E+02 0.467E-01 0.470E-01 0.540E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10093 -0.07294 15.20038 -0.010544 -0.051854 -0.060309 3.50431 4.87736 15.20038 -0.010544 -0.051854 -0.060309 6.79372 9.08637 21.06857 -0.047161 -0.087846 0.210993 3.18849 4.13607 21.06857 -0.047161 -0.087846 0.210993 3.19049 8.10233 18.54062 0.300746 0.191159 -0.183558 3.92572 1.80083 12.48987 0.418338 0.048933 -0.070499 6.79573 3.15203 18.54062 0.300746 0.191159 -0.183558 0.32049 6.75112 12.48987 0.418338 0.048933 -0.070499 0.80807 2.27134 18.71329 -0.183244 -0.003339 -0.019259 6.56730 7.82946 12.26108 -0.487114 0.455133 -0.008394 4.41330 7.22164 18.71329 -0.183244 -0.003339 -0.019259 2.96207 2.87916 12.26108 -0.487114 0.455133 -0.008394 3.08434 8.93816 19.80757 0.022881 0.069913 0.206170 3.96143 0.82620 11.43237 -0.037681 -0.456227 -0.371475 6.68958 3.98786 19.80757 0.022881 0.069913 0.206170 0.35620 5.77649 11.43237 -0.037681 -0.456227 -0.371475 3.36672 8.92915 17.35493 -0.047668 -0.049269 0.228297 3.57091 1.11841 13.82575 0.028005 -0.141576 0.508718 6.97195 3.97885 17.35493 -0.047668 -0.049269 0.228297 -0.03433 6.06870 13.82575 0.028005 -0.141576 0.508718 1.98818 7.24682 18.49621 -0.160099 -0.298144 0.146806 5.28964 2.40644 12.71192 0.164198 0.099835 0.043364 5.59342 2.29653 18.49621 -0.160099 -0.298144 0.146806 1.68441 7.35674 12.71192 0.164198 0.099835 0.043364 1.47355 0.82483 16.35151 -0.096234 -0.096973 -0.038583 5.41619 9.04994 14.27111 -0.106249 -0.024209 0.078593 5.07878 5.77513 16.35151 -0.096234 -0.096973 -0.038583 1.81096 4.09964 14.27111 -0.106249 -0.024209 0.078593 2.35464 4.93345 17.00037 0.173250 -0.013170 0.030401 4.91243 4.82713 13.80034 -0.238150 -0.063970 -0.097102 5.95987 -0.01684 17.00037 0.173250 -0.013170 0.030401 1.30719 9.77742 13.80034 -0.238150 -0.063970 -0.097102 0.46570 7.81706 15.78823 -0.376299 0.171992 -0.001287 6.66134 1.96458 14.81976 -0.257714 -0.193123 -0.245003 4.07093 2.86677 15.78823 -0.376299 0.171992 -0.001287 3.05610 6.91488 14.81976 -0.257714 -0.193123 -0.245003 1.05759 0.49907 20.49921 -0.310699 0.175179 -0.052535 1.04927 8.03673 22.21914 0.058583 -0.285016 0.367500 4.66282 5.44936 20.49921 -0.310699 0.175179 -0.052535 4.65450 3.08644 22.21914 0.058583 -0.285016 0.367500 1.50508 5.24150 20.77092 0.230487 0.318294 -0.130022 1.97954 2.56548 22.00019 -0.083940 0.031801 -0.022657 5.11031 0.29120 20.77092 0.230487 0.318294 -0.130022 5.58478 7.51577 22.00019 -0.083940 0.031801 -0.022657 3.13730 5.30802 23.06007 0.051642 0.095981 -0.236472 3.25378 2.92193 19.48789 0.029077 0.060880 -0.091747 6.74253 0.35773 23.06007 0.051642 0.095981 -0.236472 6.85902 7.87223 19.48789 0.029077 0.060880 -0.091747 1.28348 1.28631 17.18958 0.005584 0.047746 0.009980 5.71786 8.59950 13.41658 0.067189 -0.002059 -0.034958 4.88871 6.23660 17.18958 0.005584 0.047746 0.009980 2.11263 3.64921 13.41658 0.067189 -0.002059 -0.034958 2.23543 0.23328 16.51574 0.004001 0.002969 0.057813 4.67983 9.69272 14.04484 0.159845 0.060900 -0.042077 5.84067 5.18358 16.51574 0.004001 0.002969 0.057813 1.07460 4.74243 14.04484 0.159845 0.060900 -0.042077 1.50357 4.45380 16.92991 -0.118955 0.031345 -0.110829 5.74149 5.38828 13.79131 0.127671 -0.006000 -0.046765 5.10880 9.40409 16.92991 -0.118955 0.031345 -0.110829 2.13626 0.43798 13.79131 0.127671 -0.006000 -0.046765 2.12132 5.82628 17.33307 -0.049175 -0.005821 -0.032558 5.05706 4.08107 13.16492 -0.044238 -0.059516 0.042598 5.72655 0.87599 17.33307 -0.049175 -0.005821 -0.032558 1.45182 9.03137 13.16492 -0.044238 -0.059516 0.042598 1.42010 7.70805 15.60488 0.409718 0.028400 -0.003917 6.12396 2.07628 13.93127 0.095902 -0.006164 0.136111 5.02534 2.75775 15.60488 0.409718 0.028400 -0.003917 2.51873 7.02658 13.93127 0.095902 -0.006164 0.136111 0.08080 7.18934 15.09844 0.011402 -0.113261 0.024680 0.29236 2.43509 14.65260 0.060866 0.176456 0.075547 3.68604 2.23904 15.09844 0.011402 -0.113261 0.024680 3.89759 7.38539 14.65260 0.060866 0.176456 0.075547 0.82512 1.16840 19.74045 0.111034 -0.101188 0.127595 0.71341 7.19025 22.58268 -0.029687 0.127045 -0.203064 4.43035 6.11870 19.74045 0.111034 -0.101188 0.127595 4.31864 2.23996 22.58268 -0.029687 0.127045 -0.203064 1.81720 9.84761 20.12702 0.250001 -0.098093 0.004422 2.01796 7.98959 22.31823 0.046718 0.083393 -0.306355 5.42244 4.89732 20.12702 0.250001 -0.098093 0.004422 5.62319 3.03930 22.31823 0.046718 0.083393 -0.306355 0.71674 4.74662 20.36306 -0.077116 -0.044992 -0.137012 1.10863 2.81248 22.36587 0.074756 0.038863 0.056223 4.32197 -0.20367 20.36306 -0.077116 -0.044992 -0.137012 4.71387 7.76277 22.36587 0.074756 0.038863 0.056223 1.62575 6.03444 20.19555 -0.046484 -0.107130 -0.065308 1.76412 1.76394 21.42585 0.005681 0.044242 -0.004300 5.23098 1.08414 20.19555 -0.046484 -0.107130 -0.065308 5.36935 6.71423 21.42585 0.005681 0.044242 -0.004300 2.39703 5.01039 23.62206 0.017357 -0.009718 0.113417 2.42177 2.79976 18.95899 0.049766 0.043106 0.039585 6.00226 0.06010 23.62206 0.017357 -0.009718 0.113417 6.02700 7.75005 18.95899 0.049766 0.043106 0.039585 0.35232 0.12882 23.54182 -0.101457 -0.066364 0.040819 0.43627 7.76904 18.88445 -0.064790 -0.018545 0.066414 3.95756 5.07911 23.54182 -0.101457 -0.066364 0.040819 4.04150 2.81875 18.88445 -0.064790 -0.018545 0.066414 ----------------------------------------------------------------------------------- total drift: -0.003358 0.000754 -0.005139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8625484230 eV energy without entropy= -502.8264498132 energy(sigma->0) = -502.84449912 d Force = 0.7625356E-01[-0.107E-01, 0.163E+00] d Energy = 0.7131661E-01 0.494E-02 d Force =-0.6267427E+02[-0.593E+02,-0.661E+02] d Ewald =-0.6271048E+02 0.362E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2390729E-01 (-0.1844496E+01) number of electron 319.9999979 magnetization augmentation part 24.2864478 magnetization free energy = -0.497837572619E+03 energy without entropy= -0.497799967478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4903945E-01 (-0.4503759E-01) number of electron 319.9999979 magnetization augmentation part 24.2927730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4047 0.4047 free energy = -0.497886612067E+03 energy without entropy= -0.497853317517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1360056E-02 (-0.4607475E-01) number of electron 319.9999979 magnetization augmentation part 24.3091545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5595 0.9273 0.1917 free energy = -0.497887972124E+03 energy without entropy= -0.497860338695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2123360E-01 (-0.1582475E-02) number of electron 319.9999979 magnetization augmentation part 24.3039110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 1.5978 0.9638 0.1994 free energy = -0.497866738519E+03 energy without entropy= -0.497834615465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4685406E-01 (-0.1615583E-02) number of electron 319.9999979 magnetization augmentation part 24.0973820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 1.8473 0.9212 0.1978 0.0462 free energy = -0.497913592576E+03 energy without entropy= -0.497850784517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4406856E-01 (-0.5743342E-02) number of electron 319.9999979 magnetization augmentation part 24.2553813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 2.3739 0.9010 0.7060 0.2038 0.0600 free energy = -0.497869524016E+03 energy without entropy= -0.497822312866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1123034E-02 (-0.1165123E-01) number of electron 319.9999979 magnetization augmentation part 24.2748261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 2.4607 0.8383 0.8383 0.5314 0.2065 0.0592 free energy = -0.497870647050E+03 energy without entropy= -0.497830576814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3779555E-02 (-0.5913388E-02) number of electron 319.9999979 magnetization augmentation part 24.2832220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 2.5181 1.0838 1.0838 0.7852 0.3853 0.2075 0.0592 free energy = -0.497866867495E+03 energy without entropy= -0.497826897639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9272931E-03 (-0.5183011E-03) number of electron 319.9999979 magnetization augmentation part 24.2961291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 2.3621 1.2873 1.2873 0.7975 0.7975 0.3985 0.2075 0.0592 free energy = -0.497865940202E+03 energy without entropy= -0.497830022231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8308674E-04 (-0.1028005E-03) number of electron 319.9999979 magnetization augmentation part 24.2949386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 2.4784 1.7116 1.0500 1.0500 1.0072 0.7180 0.3848 0.2075 0.0592 free energy = -0.497866023289E+03 energy without entropy= -0.497829710395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8324352E-04 (-0.4398991E-04) number of electron 319.9999979 magnetization augmentation part 24.2958324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.4557 2.0091 1.2327 1.2327 0.9095 0.7703 0.7703 0.3853 0.2075 0.0592 free energy = -0.497865940045E+03 energy without entropy= -0.497829929248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3337158E-05 (-0.1698661E-05) number of electron 319.9999979 magnetization augmentation part 24.2958324 magnetization free energy = -0.497865936708E+03 energy without entropy= -0.497829645519E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4260 2 -41.4260 3 -44.6933 4 -44.6933 5 -99.6408 6 -96.1289 7 -99.6408 8 -96.1288 9 -79.5200 10 -75.8956 11 -79.5200 12 -75.8951 13 -79.5155 14 -75.5727 15 -79.5155 16 -75.5733 17 -78.9621 18 -76.2613 19 -78.9621 20 -76.2611 21 -79.2887 22 -76.1066 23 -79.2887 24 -76.1073 25 -78.2313 26 -77.0616 27 -78.2314 28 -77.0615 29 -78.4434 30 -76.4966 31 -78.4434 32 -76.4966 33 -77.3579 34 -77.3552 35 -77.3579 36 -77.3551 37 -80.3260 38 -81.5516 39 -80.3260 40 -81.5516 41 -80.3625 42 -80.9826 43 -80.3625 44 -80.9826 45 -81.5522 46 -79.7923 47 -81.5522 48 -79.7923 49 -42.1698 50 -39.8968 51 -42.1698 52 -39.8970 53 -41.9368 54 -40.2440 55 -41.9368 56 -40.2440 57 -42.1152 58 -39.6679 59 -42.1152 60 -39.6679 61 -42.1592 62 -39.8884 63 -42.1592 64 -39.8883 65 -41.0813 66 -39.7579 67 -41.0812 68 -39.7578 69 -40.3919 70 -41.1268 71 -40.3919 72 -41.1270 73 -42.9884 74 -45.1358 75 -42.9884 76 -45.1358 77 -43.3140 78 -45.2824 79 -43.3140 80 -45.2824 81 -43.1303 82 -45.0008 83 -43.1303 84 -45.0008 85 -43.9476 86 -43.8821 87 -43.9476 88 -43.8821 89 -45.3661 90 -43.1109 91 -45.3661 92 -43.1109 93 -45.2370 94 -42.9441 95 -45.2370 96 -42.9441 E-fermi : -2.0037 XC(G=0): -4.3598 alpha+bet : -3.1374 Fermi energy: -2.0037033840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0703 2.00000 2 -28.0552 2.00000 3 -26.2950 2.00000 4 -26.2479 2.00000 5 -26.1243 2.00000 6 -26.0840 2.00000 7 -25.6396 2.00000 8 -25.6331 2.00000 9 -25.0610 2.00000 10 -24.9758 2.00000 11 -24.8483 2.00000 12 -24.8390 2.00000 13 -24.7098 2.00000 14 -24.6950 2.00000 15 -24.4116 2.00000 16 -24.4029 2.00000 17 -23.9860 2.00000 18 -23.9844 2.00000 19 -23.8675 2.00000 20 -23.8053 2.00000 21 -23.7770 2.00000 22 -23.6657 2.00000 23 -23.1667 2.00000 24 -23.1225 2.00000 25 -22.9601 2.00000 26 -22.9426 2.00000 27 -22.1399 2.00000 28 -22.1223 2.00000 29 -21.8353 2.00000 30 -21.8322 2.00000 31 -21.6393 2.00000 32 -21.5585 2.00000 33 -21.2511 2.00000 34 -21.1512 2.00000 35 -20.5353 2.00000 36 -20.5087 2.00000 37 -20.4511 2.00000 38 -20.4374 2.00000 39 -20.3749 2.00000 40 -20.2317 2.00000 41 -14.4881 2.00000 42 -14.0887 2.00000 43 -14.0515 2.00000 44 -14.0213 2.00000 45 -13.9826 2.00000 46 -13.9454 2.00000 47 -13.3850 2.00000 48 -13.3458 2.00000 49 -13.1867 2.00000 50 -12.9785 2.00000 51 -12.9116 2.00000 52 -12.6682 2.00000 53 -12.5053 2.00000 54 -12.3771 2.00000 55 -11.7549 2.00000 56 -11.6052 2.00000 57 -11.4501 2.00000 58 -11.4389 2.00000 59 -11.3450 2.00000 60 -11.2393 2.00000 61 -11.1587 2.00000 62 -11.1256 2.00000 63 -10.9467 2.00000 64 -10.8817 2.00000 65 -10.8265 2.00000 66 -10.6866 2.00000 67 -10.6060 2.00000 68 -10.5827 2.00000 69 -10.4651 2.00000 70 -10.4019 2.00000 71 -10.2464 2.00000 72 -10.2042 2.00000 73 -10.0195 2.00000 74 -10.0193 2.00000 75 -9.9992 2.00000 76 -9.8694 2.00000 77 -9.7401 2.00000 78 -9.6955 2.00000 79 -9.6432 2.00000 80 -9.5099 2.00000 81 -9.4671 2.00000 82 -9.4321 2.00000 83 -9.4125 2.00000 84 -9.3744 2.00000 85 -9.0833 2.00000 86 -8.6952 2.00000 87 -8.6279 2.00000 88 -8.6141 2.00000 89 -8.5311 2.00000 90 -8.4544 2.00000 91 -8.3022 2.00000 92 -8.2532 2.00000 93 -8.1892 2.00000 94 -8.1622 2.00000 95 -8.1145 2.00000 96 -8.0433 2.00000 97 -7.9815 2.00000 98 -7.9060 2.00000 99 -7.8596 2.00000 100 -7.8212 2.00000 101 -7.7949 2.00000 102 -7.7476 2.00000 103 -7.7326 2.00000 104 -7.6727 2.00000 105 -7.6607 2.00000 106 -7.5917 2.00000 107 -7.5596 2.00000 108 -7.4529 2.00000 109 -7.4305 2.00000 110 -7.3417 2.00000 111 -7.3335 2.00000 112 -7.2534 2.00000 113 -7.2259 2.00000 114 -7.1025 2.00000 115 -7.0196 2.00000 116 -6.9744 2.00000 117 -6.8589 2.00000 118 -6.7283 2.00000 119 -6.6999 2.00000 120 -6.6785 2.00000 121 -6.6472 2.00000 122 -6.6354 2.00000 123 -6.4934 2.00000 124 -6.4574 2.00000 125 -6.3010 2.00000 126 -6.0700 2.00000 127 -5.8131 2.00000 128 -5.7879 2.00000 129 -5.6516 2.00000 130 -5.6295 2.00000 131 -5.5640 2.00000 132 -5.5348 2.00000 133 -5.3993 2.00000 134 -5.3163 2.00000 135 -5.1913 2.00000 136 -5.1681 2.00000 137 -4.8748 2.00000 138 -4.8493 2.00000 139 -4.8050 2.00000 140 -4.5993 2.00000 141 -4.5960 2.00000 142 -4.4845 2.00000 143 -4.4077 2.00000 144 -4.3985 2.00000 145 -4.2813 2.00000 146 -4.1473 2.00000 147 -4.0635 2.00000 148 -3.9816 2.00000 149 -3.9452 2.00000 150 -3.9395 2.00000 151 -3.8535 2.00000 152 -3.8425 2.00000 153 -3.4337 2.00000 154 -3.3653 2.00000 155 -2.5463 2.00000 156 -2.4730 2.00000 157 -2.3599 2.00000 158 -2.2721 2.00000 159 -2.2139 2.00000 160 -2.0576 1.87280 161 -2.0266 1.48348 162 -1.0958 0.00000 163 -0.7747 0.00000 164 -0.2210 0.00000 165 0.4775 0.00000 166 0.7577 0.00000 167 0.7746 0.00000 168 1.1675 0.00000 169 1.3915 0.00000 170 1.5398 0.00000 171 1.7124 0.00000 172 1.9268 0.00000 173 2.2250 0.00000 174 2.2867 0.00000 175 2.4238 0.00000 176 2.4270 0.00000 177 2.6356 0.00000 178 2.8529 0.00000 179 2.8614 0.00000 180 2.9571 0.00000 181 2.9849 0.00000 182 3.1405 0.00000 183 3.2211 0.00000 184 3.2518 0.00000 185 3.3861 0.00000 186 3.6549 0.00000 187 3.6767 0.00000 188 3.7263 0.00000 189 3.7601 0.00000 190 3.7855 0.00000 191 3.9139 0.00000 192 3.9328 0.00000 193 4.0418 0.00000 194 4.1396 0.00000 195 4.1433 0.00000 196 4.2710 0.00000 197 4.3072 0.00000 198 4.3444 0.00000 199 4.3898 0.00000 200 4.4563 0.00000 201 4.4994 0.00000 202 4.6302 0.00000 203 4.6728 0.00000 204 4.8579 0.00000 205 4.9145 0.00000 206 4.9686 0.00000 207 4.9746 0.00000 208 5.1000 0.00000 209 5.1616 0.00000 210 5.2216 0.00000 211 5.2738 0.00000 212 5.3359 0.00000 213 5.4058 0.00000 214 5.5106 0.00000 215 5.5321 0.00000 216 5.5749 0.00000 217 5.5898 0.00000 218 5.6625 0.00000 219 5.6839 0.00000 220 5.7471 0.00000 221 5.7600 0.00000 222 5.8821 0.00000 223 6.0003 0.00000 224 6.0121 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.0641 2.00000 2 -28.0565 2.00000 3 -26.2835 2.00000 4 -26.2601 2.00000 5 -26.1128 2.00000 6 -26.0929 2.00000 7 -25.6399 2.00000 8 -25.6366 2.00000 9 -25.0243 2.00000 10 -24.9753 2.00000 11 -24.8789 2.00000 12 -24.8765 2.00000 13 -24.7057 2.00000 14 -24.6983 2.00000 15 -24.4672 2.00000 16 -24.4605 2.00000 17 -23.9426 2.00000 18 -23.9383 2.00000 19 -23.8377 2.00000 20 -23.7952 2.00000 21 -23.7332 2.00000 22 -23.6686 2.00000 23 -23.1696 2.00000 24 -23.1479 2.00000 25 -22.9455 2.00000 26 -22.9357 2.00000 27 -22.1329 2.00000 28 -22.1235 2.00000 29 -21.8574 2.00000 30 -21.8542 2.00000 31 -21.6021 2.00000 32 -21.5601 2.00000 33 -21.2242 2.00000 34 -21.1779 2.00000 35 -20.5220 2.00000 36 -20.5080 2.00000 37 -20.4658 2.00000 38 -20.4629 2.00000 39 -20.3225 2.00000 40 -20.2565 2.00000 41 -14.4967 2.00000 42 -14.3251 2.00000 43 -14.0587 2.00000 44 -14.0344 2.00000 45 -13.9645 2.00000 46 -13.9552 2.00000 47 -13.3795 2.00000 48 -13.3668 2.00000 49 -13.1523 2.00000 50 -13.0382 2.00000 51 -12.8725 2.00000 52 -12.7586 2.00000 53 -12.4816 2.00000 54 -12.1800 2.00000 55 -11.7675 2.00000 56 -11.6894 2.00000 57 -11.4745 2.00000 58 -11.4362 2.00000 59 -11.2722 2.00000 60 -11.1028 2.00000 61 -11.0298 2.00000 62 -10.9961 2.00000 63 -10.8565 2.00000 64 -10.8065 2.00000 65 -10.7996 2.00000 66 -10.7067 2.00000 67 -10.6912 2.00000 68 -10.6285 2.00000 69 -10.4702 2.00000 70 -10.4219 2.00000 71 -10.2851 2.00000 72 -10.2454 2.00000 73 -9.9789 2.00000 74 -9.9663 2.00000 75 -9.9472 2.00000 76 -9.8056 2.00000 77 -9.7799 2.00000 78 -9.6990 2.00000 79 -9.6643 2.00000 80 -9.5978 2.00000 81 -9.4568 2.00000 82 -9.3945 2.00000 83 -9.3699 2.00000 84 -9.3520 2.00000 85 -9.0786 2.00000 86 -8.8153 2.00000 87 -8.6627 2.00000 88 -8.6189 2.00000 89 -8.5206 2.00000 90 -8.4660 2.00000 91 -8.3559 2.00000 92 -8.2358 2.00000 93 -8.1555 2.00000 94 -8.1338 2.00000 95 -8.1130 2.00000 96 -8.1008 2.00000 97 -8.0301 2.00000 98 -7.9846 2.00000 99 -7.8949 2.00000 100 -7.8569 2.00000 101 -7.7400 2.00000 102 -7.7229 2.00000 103 -7.7138 2.00000 104 -7.6808 2.00000 105 -7.6723 2.00000 106 -7.5993 2.00000 107 -7.5257 2.00000 108 -7.4984 2.00000 109 -7.4072 2.00000 110 -7.3466 2.00000 111 -7.3029 2.00000 112 -7.2923 2.00000 113 -7.2464 2.00000 114 -7.1474 2.00000 115 -7.0070 2.00000 116 -6.9841 2.00000 117 -6.8177 2.00000 118 -6.7685 2.00000 119 -6.7110 2.00000 120 -6.6806 2.00000 121 -6.6408 2.00000 122 -6.6077 2.00000 123 -6.4276 2.00000 124 -6.4272 2.00000 125 -6.2429 2.00000 126 -6.0945 2.00000 127 -5.9176 2.00000 128 -5.9099 2.00000 129 -5.7122 2.00000 130 -5.6954 2.00000 131 -5.5652 2.00000 132 -5.5405 2.00000 133 -5.3895 2.00000 134 -5.3329 2.00000 135 -5.1447 2.00000 136 -5.1443 2.00000 137 -4.9177 2.00000 138 -4.8969 2.00000 139 -4.7749 2.00000 140 -4.7142 2.00000 141 -4.5390 2.00000 142 -4.4847 2.00000 143 -4.3670 2.00000 144 -4.3667 2.00000 145 -4.2574 2.00000 146 -4.1828 2.00000 147 -4.0494 2.00000 148 -4.0145 2.00000 149 -3.9401 2.00000 150 -3.9234 2.00000 151 -3.8555 2.00000 152 -3.8490 2.00000 153 -3.4162 2.00000 154 -3.3796 2.00000 155 -2.5240 2.00000 156 -2.4884 2.00000 157 -2.2518 2.00000 158 -2.2238 2.00000 159 -2.0558 1.85915 160 -2.0398 1.69249 161 -1.9667 0.29551 162 -1.0911 0.00000 163 -0.6468 0.00000 164 -0.1776 0.00000 165 -0.0838 0.00000 166 0.5195 0.00000 167 0.6136 0.00000 168 1.1767 0.00000 169 1.3641 0.00000 170 1.6775 0.00000 171 1.9357 0.00000 172 1.9537 0.00000 173 2.2772 0.00000 174 2.3958 0.00000 175 2.5091 0.00000 176 2.6787 0.00000 177 2.7137 0.00000 178 2.8166 0.00000 179 2.9698 0.00000 180 2.9949 0.00000 181 3.1448 0.00000 182 3.2237 0.00000 183 3.3310 0.00000 184 3.4809 0.00000 185 3.4955 0.00000 186 3.5071 0.00000 187 3.5375 0.00000 188 3.6425 0.00000 189 3.7474 0.00000 190 3.7571 0.00000 191 3.8589 0.00000 192 3.8788 0.00000 193 3.9656 0.00000 194 3.9945 0.00000 195 4.0929 0.00000 196 4.2343 0.00000 197 4.2653 0.00000 198 4.3586 0.00000 199 4.5354 0.00000 200 4.5496 0.00000 201 4.6397 0.00000 202 4.6692 0.00000 203 4.7024 0.00000 204 4.7494 0.00000 205 4.8279 0.00000 206 4.8913 0.00000 207 4.9878 0.00000 208 5.0088 0.00000 209 5.1376 0.00000 210 5.1902 0.00000 211 5.2394 0.00000 212 5.3296 0.00000 213 5.3607 0.00000 214 5.4151 0.00000 215 5.4179 0.00000 216 5.5771 0.00000 217 5.5805 0.00000 218 5.6168 0.00000 219 5.6759 0.00000 220 5.7243 0.00000 221 5.7873 0.00000 222 5.8063 0.00000 223 5.9168 0.00000 224 5.9698 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0628 2.00000 2 -28.0628 2.00000 3 -26.2742 2.00000 4 -26.2742 2.00000 5 -26.1015 2.00000 6 -26.1015 2.00000 7 -25.6366 2.00000 8 -25.6366 2.00000 9 -25.0179 2.00000 10 -25.0179 2.00000 11 -24.8444 2.00000 12 -24.8444 2.00000 13 -24.7024 2.00000 14 -24.7024 2.00000 15 -24.4078 2.00000 16 -24.4078 2.00000 17 -23.9789 2.00000 18 -23.9789 2.00000 19 -23.8673 2.00000 20 -23.8673 2.00000 21 -23.6937 2.00000 22 -23.6937 2.00000 23 -23.1455 2.00000 24 -23.1455 2.00000 25 -22.9523 2.00000 26 -22.9523 2.00000 27 -22.1317 2.00000 28 -22.1317 2.00000 29 -21.8343 2.00000 30 -21.8343 2.00000 31 -21.5970 2.00000 32 -21.5970 2.00000 33 -21.2059 2.00000 34 -21.2059 2.00000 35 -20.5193 2.00000 36 -20.5192 2.00000 37 -20.4521 2.00000 38 -20.4520 2.00000 39 -20.2942 2.00000 40 -20.2941 2.00000 41 -14.3173 2.00000 42 -14.3173 2.00000 43 -14.0468 2.00000 44 -14.0468 2.00000 45 -13.9653 2.00000 46 -13.9653 2.00000 47 -13.3377 2.00000 48 -13.3377 2.00000 49 -13.0345 2.00000 50 -13.0345 2.00000 51 -12.7572 2.00000 52 -12.7572 2.00000 53 -12.5589 2.00000 54 -12.5589 2.00000 55 -11.5866 2.00000 56 -11.5866 2.00000 57 -11.4599 2.00000 58 -11.4599 2.00000 59 -11.3493 2.00000 60 -11.3493 2.00000 61 -11.1339 2.00000 62 -11.1339 2.00000 63 -10.7791 2.00000 64 -10.7790 2.00000 65 -10.7282 2.00000 66 -10.7282 2.00000 67 -10.6647 2.00000 68 -10.6646 2.00000 69 -10.4897 2.00000 70 -10.4897 2.00000 71 -10.3507 2.00000 72 -10.3507 2.00000 73 -10.0328 2.00000 74 -10.0327 2.00000 75 -9.7975 2.00000 76 -9.7975 2.00000 77 -9.6610 2.00000 78 -9.6609 2.00000 79 -9.6293 2.00000 80 -9.6293 2.00000 81 -9.4813 2.00000 82 -9.4813 2.00000 83 -9.3943 2.00000 84 -9.3943 2.00000 85 -8.9352 2.00000 86 -8.9351 2.00000 87 -8.6522 2.00000 88 -8.6522 2.00000 89 -8.4303 2.00000 90 -8.4303 2.00000 91 -8.2276 2.00000 92 -8.2276 2.00000 93 -8.1306 2.00000 94 -8.1306 2.00000 95 -8.0378 2.00000 96 -8.0378 2.00000 97 -7.9984 2.00000 98 -7.9984 2.00000 99 -7.9267 2.00000 100 -7.9267 2.00000 101 -7.7214 2.00000 102 -7.7214 2.00000 103 -7.6734 2.00000 104 -7.6734 2.00000 105 -7.5722 2.00000 106 -7.5722 2.00000 107 -7.5292 2.00000 108 -7.5292 2.00000 109 -7.4234 2.00000 110 -7.4234 2.00000 111 -7.3491 2.00000 112 -7.3491 2.00000 113 -7.1620 2.00000 114 -7.1620 2.00000 115 -7.0375 2.00000 116 -7.0374 2.00000 117 -6.7944 2.00000 118 -6.7944 2.00000 119 -6.6737 2.00000 120 -6.6736 2.00000 121 -6.6448 2.00000 122 -6.6448 2.00000 123 -6.4402 2.00000 124 -6.4402 2.00000 125 -6.1742 2.00000 126 -6.1741 2.00000 127 -5.8156 2.00000 128 -5.8156 2.00000 129 -5.6376 2.00000 130 -5.6376 2.00000 131 -5.5475 2.00000 132 -5.5474 2.00000 133 -5.3593 2.00000 134 -5.3593 2.00000 135 -5.1891 2.00000 136 -5.1891 2.00000 137 -4.8668 2.00000 138 -4.8667 2.00000 139 -4.6461 2.00000 140 -4.6461 2.00000 141 -4.5443 2.00000 142 -4.5443 2.00000 143 -4.4340 2.00000 144 -4.4339 2.00000 145 -4.2259 2.00000 146 -4.2259 2.00000 147 -4.0233 2.00000 148 -4.0232 2.00000 149 -3.9279 2.00000 150 -3.9279 2.00000 151 -3.8584 2.00000 152 -3.8583 2.00000 153 -3.3992 2.00000 154 -3.3992 2.00000 155 -2.5062 2.00000 156 -2.5061 2.00000 157 -2.2426 2.00000 158 -2.2425 2.00000 159 -2.0447 1.75404 160 -2.0446 1.75254 161 -1.9530 0.15163 162 -1.9530 0.15162 163 -0.1166 0.00000 164 -0.1165 0.00000 165 0.6170 0.00000 166 0.6170 0.00000 167 0.9774 0.00000 168 0.9774 0.00000 169 1.2820 0.00000 170 1.2820 0.00000 171 1.5322 0.00000 172 1.5322 0.00000 173 2.3779 0.00000 174 2.3779 0.00000 175 2.5096 0.00000 176 2.5097 0.00000 177 2.8615 0.00000 178 2.8615 0.00000 179 3.0087 0.00000 180 3.0088 0.00000 181 3.1179 0.00000 182 3.1180 0.00000 183 3.1894 0.00000 184 3.1895 0.00000 185 3.5290 0.00000 186 3.5291 0.00000 187 3.7168 0.00000 188 3.7169 0.00000 189 3.7913 0.00000 190 3.7915 0.00000 191 3.8938 0.00000 192 3.8941 0.00000 193 4.0885 0.00000 194 4.0885 0.00000 195 4.1734 0.00000 196 4.1734 0.00000 197 4.3460 0.00000 198 4.3460 0.00000 199 4.4295 0.00000 200 4.4296 0.00000 201 4.5594 0.00000 202 4.5598 0.00000 203 4.7327 0.00000 204 4.7332 0.00000 205 4.8913 0.00000 206 4.8913 0.00000 207 5.0154 0.00000 208 5.0154 0.00000 209 5.1477 0.00000 210 5.1478 0.00000 211 5.3108 0.00000 212 5.3115 0.00000 213 5.3604 0.00000 214 5.3605 0.00000 215 5.4433 0.00000 216 5.4434 0.00000 217 5.5041 0.00000 218 5.5044 0.00000 219 5.6868 0.00000 220 5.6869 0.00000 221 5.8050 0.00000 222 5.8051 0.00000 223 5.8714 0.00000 224 5.8718 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.0625 2.00000 2 -28.0581 2.00000 3 -26.2823 2.00000 4 -26.2608 2.00000 5 -26.1182 2.00000 6 -26.0884 2.00000 7 -25.6393 2.00000 8 -25.6379 2.00000 9 -25.0090 2.00000 10 -24.9973 2.00000 11 -24.8946 2.00000 12 -24.8475 2.00000 13 -24.7024 2.00000 14 -24.7016 2.00000 15 -24.4826 2.00000 16 -24.4507 2.00000 17 -23.9521 2.00000 18 -23.9239 2.00000 19 -23.8399 2.00000 20 -23.8226 2.00000 21 -23.6884 2.00000 22 -23.6883 2.00000 23 -23.1686 2.00000 24 -23.1493 2.00000 25 -22.9477 2.00000 26 -22.9339 2.00000 27 -22.1307 2.00000 28 -22.1258 2.00000 29 -21.8670 2.00000 30 -21.8490 2.00000 31 -21.5885 2.00000 32 -21.5633 2.00000 33 -21.2401 2.00000 34 -21.1680 2.00000 35 -20.5265 2.00000 36 -20.5046 2.00000 37 -20.4783 2.00000 38 -20.4368 2.00000 39 -20.3475 2.00000 40 -20.2437 2.00000 41 -14.5067 2.00000 42 -14.3175 2.00000 43 -14.0620 2.00000 44 -14.0325 2.00000 45 -13.9638 2.00000 46 -13.9577 2.00000 47 -13.3869 2.00000 48 -13.3416 2.00000 49 -13.1024 2.00000 50 -13.0631 2.00000 51 -12.8435 2.00000 52 -12.8391 2.00000 53 -12.4724 2.00000 54 -12.2299 2.00000 55 -11.6696 2.00000 56 -11.5741 2.00000 57 -11.4633 2.00000 58 -11.4453 2.00000 59 -11.3620 2.00000 60 -11.3079 2.00000 61 -11.0758 2.00000 62 -10.9399 2.00000 63 -10.8138 2.00000 64 -10.7844 2.00000 65 -10.7643 2.00000 66 -10.7569 2.00000 67 -10.6444 2.00000 68 -10.5453 2.00000 69 -10.4839 2.00000 70 -10.3746 2.00000 71 -10.3359 2.00000 72 -10.3312 2.00000 73 -9.9861 2.00000 74 -9.9668 2.00000 75 -9.8829 2.00000 76 -9.8220 2.00000 77 -9.7458 2.00000 78 -9.6354 2.00000 79 -9.6062 2.00000 80 -9.5648 2.00000 81 -9.4792 2.00000 82 -9.4658 2.00000 83 -9.4191 2.00000 84 -9.3711 2.00000 85 -9.0658 2.00000 86 -8.9777 2.00000 87 -8.6620 2.00000 88 -8.6168 2.00000 89 -8.4842 2.00000 90 -8.4485 2.00000 91 -8.3393 2.00000 92 -8.2594 2.00000 93 -8.1221 2.00000 94 -8.0804 2.00000 95 -8.0755 2.00000 96 -8.0605 2.00000 97 -7.9988 2.00000 98 -7.9921 2.00000 99 -7.9569 2.00000 100 -7.8796 2.00000 101 -7.7825 2.00000 102 -7.7636 2.00000 103 -7.6644 2.00000 104 -7.6381 2.00000 105 -7.5937 2.00000 106 -7.5332 2.00000 107 -7.5134 2.00000 108 -7.4762 2.00000 109 -7.3981 2.00000 110 -7.3836 2.00000 111 -7.3535 2.00000 112 -7.3098 2.00000 113 -7.2276 2.00000 114 -7.2147 2.00000 115 -7.1320 2.00000 116 -7.0212 2.00000 117 -6.8018 2.00000 118 -6.7792 2.00000 119 -6.7125 2.00000 120 -6.6906 2.00000 121 -6.6557 2.00000 122 -6.5596 2.00000 123 -6.4168 2.00000 124 -6.3354 2.00000 125 -6.2160 2.00000 126 -6.1693 2.00000 127 -5.9194 2.00000 128 -5.9136 2.00000 129 -5.7012 2.00000 130 -5.6954 2.00000 131 -5.5669 2.00000 132 -5.5476 2.00000 133 -5.4066 2.00000 134 -5.3014 2.00000 135 -5.1511 2.00000 136 -5.1372 2.00000 137 -4.9398 2.00000 138 -4.8731 2.00000 139 -4.7722 2.00000 140 -4.6891 2.00000 141 -4.5126 2.00000 142 -4.5118 2.00000 143 -4.3875 2.00000 144 -4.3837 2.00000 145 -4.2467 2.00000 146 -4.1890 2.00000 147 -4.0370 2.00000 148 -4.0114 2.00000 149 -3.9528 2.00000 150 -3.9237 2.00000 151 -3.8555 2.00000 152 -3.8542 2.00000 153 -3.4203 2.00000 154 -3.3713 2.00000 155 -2.5335 2.00000 156 -2.4868 2.00000 157 -2.2420 2.00000 158 -2.2242 2.00000 159 -2.0530 1.83695 160 -2.0429 1.73285 161 -1.6282 0.00000 162 -1.5765 0.00000 163 -0.6508 0.00000 164 -0.4772 0.00000 165 0.3427 0.00000 166 0.4839 0.00000 167 1.1083 0.00000 168 1.1294 0.00000 169 1.6101 0.00000 170 1.6130 0.00000 171 1.7362 0.00000 172 1.8018 0.00000 173 2.2028 0.00000 174 2.2217 0.00000 175 2.5095 0.00000 176 2.5597 0.00000 177 2.7012 0.00000 178 2.8157 0.00000 179 2.8454 0.00000 180 2.8814 0.00000 181 3.2256 0.00000 182 3.2266 0.00000 183 3.2982 0.00000 184 3.3869 0.00000 185 3.4845 0.00000 186 3.5222 0.00000 187 3.6326 0.00000 188 3.6633 0.00000 189 3.8099 0.00000 190 3.8161 0.00000 191 3.8457 0.00000 192 3.9489 0.00000 193 4.0200 0.00000 194 4.0456 0.00000 195 4.2173 0.00000 196 4.2752 0.00000 197 4.3015 0.00000 198 4.3445 0.00000 199 4.4426 0.00000 200 4.4526 0.00000 201 4.5908 0.00000 202 4.7173 0.00000 203 4.7924 0.00000 204 4.8189 0.00000 205 4.8659 0.00000 206 4.9211 0.00000 207 4.9591 0.00000 208 5.0049 0.00000 209 5.0493 0.00000 210 5.1793 0.00000 211 5.2563 0.00000 212 5.2601 0.00000 213 5.3006 0.00000 214 5.3666 0.00000 215 5.5081 0.00000 216 5.5326 0.00000 217 5.5845 0.00000 218 5.6170 0.00000 219 5.6987 0.00000 220 5.6990 0.00000 221 5.7774 0.00000 222 5.7892 0.00000 223 5.8528 0.00000 224 5.9330 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 -0.000 0.002 -0.001 -0.000 0.006 -0.003 9.677 30.934 -0.000 0.011 -0.005 -0.000 0.022 -0.010 -0.000 -0.000 6.922 0.001 -0.000 10.352 0.001 -0.000 0.002 0.011 0.001 6.922 0.001 0.001 10.353 0.002 -0.001 -0.005 -0.000 0.001 6.921 -0.000 0.002 10.350 -0.000 -0.000 10.352 0.001 -0.000 14.565 0.002 -0.001 0.006 0.022 0.001 10.353 0.002 0.002 14.567 0.003 -0.003 -0.010 -0.000 0.002 10.350 -0.001 0.003 14.562 -0.000 -0.001 -0.003 0.000 0.001 -0.003 0.000 0.001 0.001 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.002 -0.000 0.008 0.001 -0.000 0.009 0.002 0.001 0.003 0.000 -0.003 0.008 0.000 -0.004 0.009 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.003 -0.034 0.014 -0.001 0.004 -0.002 0.004 0.004 -0.006 -0.020 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.003 -0.000 0.096 0.001 0.002 -0.010 -0.000 -0.000 -0.000 -0.001 -0.000 -0.001 -0.008 -0.034 0.001 0.001 0.100 -0.012 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.009 -0.009 0.014 -0.001 0.002 -0.012 0.112 -0.000 0.002 -0.012 -0.006 -0.001 0.004 -0.018 0.003 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.000 -0.002 -0.006 0.000 0.000 0.001 0.017 0.007 0.003 0.009 0.012 0.004 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.004 0.012 -0.006 0.000 -0.000 0.003 0.004 0.000 -0.000 -0.000 0.003 0.002 0.017 -0.012 0.010 -0.020 0.001 -0.001 0.009 -0.018 0.000 -0.001 0.002 0.009 0.004 -0.012 0.042 -0.006 0.014 -0.001 -0.008 -0.009 0.003 0.001 0.001 -0.000 0.012 0.012 0.010 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289666 Edisp (eV): -5.04992 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78441.45582 78039.66700-84735.45715 -92.93523 694.18316 163.05441 Hartree 83069.72903 83179.15293-77219.49933 -79.12532 393.14705 152.63154 E(xc) -1468.10408 -1471.37070 -1472.72538 -0.23115 1.65807 0.19887 Local ************************157609.00083 176.15168 -1026.16193 -324.89563 n-local -844.39383 -842.98810 -849.89570 0.62591 3.08576 -0.46589 augment 202.11410 215.03933 219.01731 -0.29924 -3.95155 0.68198 Kinetic 5993.79024 6175.65925 6240.64458 -4.30202 -59.08454 9.77292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42680 -6.85400 -6.04119 0.00005 0.23985 0.02086 ------------------------------------------------------------------------------------- Total 3.13378 0.46699 -2.21737 -0.11532 3.11588 0.99907 in kB 2.70508 0.40311 -1.91404 -0.09954 2.68963 0.86240 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.605E+01 -.814E+00 0.142E+03 -.551E+01 0.859E+00 -.143E+03 -.526E+00 -.117E+00 0.118E+01 -.136E-03 0.117E-02 0.148E-01 0.604E+01 -.813E+00 0.142E+03 -.551E+01 0.859E+00 -.143E+03 -.526E+00 -.117E+00 0.118E+01 0.166E-03 -.145E-03 0.146E-01 0.172E+01 -.358E+01 -.272E+03 -.194E+01 0.360E+01 0.270E+03 0.178E+00 -.122E+00 0.200E+01 -.209E-03 0.325E-04 0.955E-02 0.172E+01 -.358E+01 -.272E+03 -.194E+01 0.360E+01 0.270E+03 0.178E+00 -.122E+00 0.200E+01 -.204E-03 -.111E-04 0.953E-02 0.598E+01 -.169E+02 -.272E+03 -.738E+01 0.183E+02 0.268E+03 0.156E+01 -.128E+01 0.438E+01 0.349E-03 0.388E-03 0.410E-01 0.616E+01 0.120E+02 0.997E+03 -.740E+01 -.133E+02 -.100E+04 0.153E+01 0.130E+01 0.600E+01 -.105E-02 -.277E-03 0.260E-01 0.598E+01 -.169E+02 -.272E+03 -.738E+01 0.183E+02 0.268E+03 0.156E+01 -.128E+01 0.438E+01 0.236E-03 0.797E-04 0.405E-01 0.616E+01 0.120E+02 0.997E+03 -.740E+01 -.133E+02 -.100E+04 0.153E+01 0.130E+01 0.600E+01 -.324E-02 -.141E-02 0.338E-01 -.166E+03 0.110E+03 -.304E+03 0.198E+03 -.130E+03 0.305E+03 -.322E+02 0.206E+02 -.363E+00 -.478E-03 0.272E-03 0.402E-01 0.201E+03 -.186E+03 0.111E+04 -.231E+03 0.220E+03 -.112E+04 0.296E+02 -.337E+02 0.143E+02 -.845E-02 0.127E-01 0.105E-01 -.166E+03 0.110E+03 -.304E+03 0.198E+03 -.130E+03 0.305E+03 -.322E+02 0.206E+02 -.363E+00 -.447E-03 0.233E-03 0.406E-01 0.201E+03 -.186E+03 0.111E+04 -.231E+03 0.220E+03 -.112E+04 0.296E+02 -.337E+02 0.143E+02 -.362E-02 0.449E-02 0.109E-01 0.156E+02 -.110E+03 -.745E+03 -.191E+02 0.127E+03 0.777E+03 0.357E+01 -.172E+02 -.322E+02 0.547E-03 0.476E-03 0.377E-01 -.461E+01 0.209E+03 0.129E+04 0.602E+01 -.245E+03 -.133E+04 -.144E+01 0.356E+02 0.402E+02 0.834E-03 -.566E-02 -.941E-02 0.156E+02 -.110E+03 -.745E+03 -.191E+02 0.127E+03 0.777E+03 0.357E+01 -.172E+02 -.322E+02 0.511E-03 0.218E-03 0.375E-01 -.461E+01 0.209E+03 0.129E+04 0.602E+01 -.245E+03 -.133E+04 -.144E+01 0.356E+02 0.402E+02 0.803E-03 -.133E-01 -.135E-01 -.241E+02 -.149E+03 0.177E+03 0.292E+02 0.176E+03 -.217E+03 -.513E+01 -.268E+02 0.412E+02 0.909E-03 -.153E-04 0.431E-01 0.643E+02 0.121E+03 0.551E+03 -.719E+02 -.137E+03 -.520E+03 0.763E+01 0.160E+02 -.304E+02 -.197E-02 -.244E-02 0.408E-01 -.241E+02 -.149E+03 0.177E+03 0.292E+02 0.176E+03 -.217E+03 -.513E+01 -.268E+02 0.412E+02 0.685E-03 -.114E-02 0.427E-01 0.643E+02 0.121E+03 0.551E+03 -.719E+02 -.137E+03 -.520E+03 0.763E+01 0.160E+02 -.304E+02 -.414E-02 -.776E-02 0.480E-01 0.192E+03 0.131E+03 -.250E+03 -.227E+03 -.157E+03 0.247E+03 0.355E+02 0.264E+02 0.376E+01 0.104E-02 0.456E-03 0.412E-01 -.263E+03 -.845E+02 0.995E+03 0.300E+03 0.101E+03 -.998E+03 -.372E+02 -.166E+02 0.240E+01 0.924E-02 0.324E-02 0.191E-01 0.192E+03 0.131E+03 -.250E+03 -.227E+03 -.157E+03 0.247E+03 0.355E+02 0.264E+02 0.376E+01 0.960E-03 0.510E-03 0.405E-01 -.263E+03 -.845E+02 0.995E+03 0.300E+03 0.101E+03 -.998E+03 -.372E+02 -.166E+02 0.240E+01 0.142E-01 0.709E-02 0.209E-01 -.167E+02 -.259E+02 0.218E+03 0.119E+01 0.342E+02 -.254E+03 0.154E+02 -.848E+01 0.361E+02 -.124E-03 0.327E-03 0.445E-01 0.264E+02 0.324E+02 0.589E+03 -.177E+02 -.421E+02 -.560E+03 -.885E+01 0.962E+01 -.288E+02 -.346E-02 0.344E-02 0.420E-01 -.167E+02 -.259E+02 0.218E+03 0.119E+01 0.342E+02 -.254E+03 0.154E+02 -.848E+01 0.361E+02 -.345E-03 -.154E-02 0.452E-01 0.264E+02 0.324E+02 0.589E+03 -.177E+02 -.421E+02 -.560E+03 -.885E+01 0.962E+01 -.288E+02 -.115E-02 -.249E-02 0.414E-01 -.380E+02 0.408E+02 0.518E+02 0.742E+02 -.560E+02 -.567E+02 -.362E+02 0.152E+02 0.493E+01 0.469E-03 -.564E-03 0.453E-01 0.460E+02 -.514E+02 0.757E+03 -.702E+02 0.590E+02 -.744E+03 0.239E+02 -.752E+01 -.135E+02 -.932E-03 0.189E-02 0.359E-01 -.380E+02 0.408E+02 0.518E+02 0.742E+02 -.560E+02 -.567E+02 -.362E+02 0.152E+02 0.493E+01 0.199E-03 0.104E-02 0.451E-01 0.460E+02 -.515E+02 0.757E+03 -.702E+02 0.590E+02 -.744E+03 0.239E+02 -.752E+01 -.135E+02 0.807E-03 0.101E-01 0.360E-01 0.486E+02 -.144E+02 0.201E+03 -.684E+02 0.313E+02 -.172E+03 0.196E+02 -.167E+02 -.292E+02 -.179E-02 0.104E-02 0.491E-01 -.383E+02 -.369E+01 0.493E+03 0.222E+02 -.982E+01 -.467E+03 0.160E+02 0.134E+02 -.268E+02 0.262E-02 0.155E-03 0.432E-01 0.486E+02 -.144E+02 0.201E+03 -.684E+02 0.313E+02 -.172E+03 0.196E+02 -.167E+02 -.292E+02 -.123E-02 0.208E-04 0.459E-01 -.383E+02 -.369E+01 0.493E+03 0.222E+02 -.982E+01 -.467E+03 0.160E+02 0.134E+02 -.268E+02 0.466E-02 -.102E-02 0.465E-01 0.173E+02 0.135E+02 -.757E+03 -.287E+02 -.118E+02 0.784E+03 0.111E+02 -.152E+01 -.268E+02 0.418E-03 -.245E-04 0.340E-01 -.333E+02 -.567E+01 -.102E+04 0.125E+02 0.356E+02 0.101E+04 0.209E+02 -.302E+02 0.122E+02 0.495E-02 -.311E-02 0.195E-01 0.173E+02 0.135E+02 -.757E+03 -.287E+02 -.118E+02 0.784E+03 0.111E+02 -.152E+01 -.268E+02 0.435E-03 -.210E-03 0.341E-01 -.333E+02 -.567E+01 -.102E+04 0.125E+02 0.356E+02 0.101E+04 0.209E+02 -.302E+02 0.122E+02 0.496E-02 -.315E-02 0.194E-01 0.124E+01 -.199E+02 -.819E+03 0.100E+02 0.122E+02 0.849E+03 -.111E+02 0.791E+01 -.310E+02 -.159E-02 -.845E-03 0.345E-01 -.160E+02 0.440E+01 -.103E+04 0.517E+02 0.670E+01 0.104E+04 -.357E+02 -.111E+02 -.660E+01 -.492E-02 0.109E-02 0.240E-01 0.124E+01 -.199E+02 -.819E+03 0.100E+02 0.122E+02 0.849E+03 -.111E+02 0.791E+01 -.310E+02 -.157E-02 -.673E-03 0.344E-01 -.160E+02 0.440E+01 -.103E+04 0.517E+02 0.670E+01 0.104E+04 -.357E+02 -.111E+02 -.660E+01 -.492E-02 0.110E-02 0.241E-01 0.148E+02 -.636E+02 -.106E+04 -.175E+02 0.869E+02 0.103E+04 0.272E+01 -.232E+02 0.365E+02 -.289E-02 -.763E-03 0.121E-01 -.115E+02 0.412E+01 -.495E+03 0.136E+02 -.323E+01 0.524E+03 -.209E+01 -.810E+00 -.292E+02 -.199E-03 -.513E-03 0.381E-01 0.148E+02 -.636E+02 -.106E+04 -.175E+02 0.869E+02 0.103E+04 0.272E+01 -.232E+02 0.365E+02 -.289E-02 -.733E-03 0.121E-01 -.115E+02 0.411E+01 -.495E+03 0.136E+02 -.323E+01 0.524E+03 -.209E+01 -.810E+00 -.292E+02 -.258E-03 -.371E-03 0.384E-01 0.336E+01 -.276E+02 -.485E+02 -.507E+01 0.316E+02 0.554E+02 0.174E+01 -.401E+01 -.694E+01 -.893E-04 0.103E-03 0.730E-02 0.168E+01 0.190E+02 0.183E+03 0.477E+00 -.222E+02 -.189E+03 -.210E+01 0.315E+01 0.585E+01 -.213E-02 0.160E-02 0.669E-02 0.336E+01 -.276E+02 -.485E+02 -.507E+01 0.316E+02 0.554E+02 0.174E+01 -.401E+01 -.694E+01 -.982E-04 -.407E-04 0.743E-02 0.168E+01 0.190E+02 0.183E+03 0.477E+00 -.222E+02 -.189E+03 -.210E+01 0.315E+01 0.585E+01 -.115E-02 0.193E-03 0.614E-02 -.544E+02 0.330E+02 0.199E+02 0.608E+02 -.380E+02 -.186E+02 -.636E+01 0.507E+01 -.117E+01 0.516E-04 0.979E-04 0.752E-02 0.436E+02 -.199E+02 0.122E+03 -.490E+02 0.247E+02 -.124E+03 0.546E+01 -.466E+01 0.156E+01 -.185E-03 0.260E-04 0.648E-02 -.544E+02 0.330E+02 0.199E+02 0.608E+02 -.380E+02 -.186E+02 -.636E+01 0.507E+01 -.117E+01 -.203E-04 -.240E-03 0.756E-02 0.436E+02 -.199E+02 0.122E+03 -.490E+02 0.247E+02 -.124E+03 0.546E+01 -.466E+01 0.156E+01 0.862E-05 -.118E-02 0.698E-02 0.509E+02 0.324E+02 0.233E+02 -.580E+02 -.365E+02 -.240E+02 0.704E+01 0.412E+01 0.625E+00 -.860E-04 -.194E-03 0.749E-02 -.308E+02 -.279E+02 0.124E+03 0.367E+02 0.319E+02 -.124E+03 -.582E+01 -.407E+01 0.675E-02 -.705E-03 -.582E-03 0.636E-02 0.509E+02 0.324E+02 0.233E+02 -.580E+02 -.365E+02 -.240E+02 0.704E+01 0.412E+01 0.625E+00 -.109E-03 0.705E-04 0.751E-02 -.308E+02 -.279E+02 0.124E+03 0.367E+02 0.319E+02 -.124E+03 -.582E+01 -.407E+01 0.675E-02 -.619E-04 0.617E-03 0.587E-02 0.211E+02 -.513E+02 -.197E+02 -.229E+02 0.587E+02 0.225E+02 0.174E+01 -.739E+01 -.280E+01 0.116E-03 -.173E-03 0.742E-02 -.147E+02 0.267E+02 0.193E+03 0.157E+02 -.326E+02 -.198E+03 -.102E+01 0.586E+01 0.497E+01 0.213E-03 0.120E-02 0.447E-02 0.211E+02 -.513E+02 -.197E+02 -.229E+02 0.587E+02 0.225E+02 0.174E+01 -.739E+01 -.280E+01 0.833E-04 0.807E-05 0.729E-02 -.147E+02 0.267E+02 0.193E+03 0.157E+02 -.326E+02 -.198E+03 -.102E+01 0.586E+01 0.497E+01 0.728E-03 0.326E-02 0.455E-02 -.645E+02 0.317E+01 0.595E+02 0.726E+02 -.400E+01 -.610E+02 -.786E+01 0.854E+00 0.152E+01 0.178E-03 0.148E-03 0.830E-02 0.803E+00 -.226E+01 0.157E+03 -.374E+01 0.283E+01 -.162E+03 0.302E+01 -.545E+00 0.495E+01 0.148E-02 -.309E-03 0.704E-02 -.645E+02 0.317E+01 0.595E+02 0.726E+02 -.400E+01 -.610E+02 -.786E+01 0.854E+00 0.152E+01 0.998E-04 -.520E-05 0.769E-02 0.802E+00 -.226E+01 0.157E+03 -.374E+01 0.283E+01 -.162E+03 0.302E+01 -.545E+00 0.495E+01 0.252E-02 -.587E-03 0.837E-02 0.335E+02 0.352E+02 0.926E+02 -.364E+02 -.399E+02 -.973E+02 0.292E+01 0.450E+01 0.476E+01 -.319E-03 -.368E-04 0.855E-02 -.645E+02 -.373E+02 0.108E+03 0.714E+02 0.413E+02 -.109E+03 -.704E+01 -.389E+01 0.126E+01 0.711E-04 -.988E-04 0.675E-02 0.335E+02 0.352E+02 0.926E+02 -.364E+02 -.399E+02 -.973E+02 0.292E+01 0.450E+01 0.476E+01 -.118E-03 0.596E-04 0.778E-02 -.645E+02 -.373E+02 0.108E+03 0.714E+02 0.413E+02 -.109E+03 -.704E+01 -.389E+01 0.126E+01 0.208E-03 -.271E-04 0.713E-02 0.136E+02 -.160E+02 -.608E+02 -.149E+02 0.198E+02 0.565E+02 0.141E+01 -.383E+01 0.435E+01 -.972E-05 0.262E-04 0.619E-02 0.233E+02 0.730E+02 -.206E+03 -.263E+02 -.801E+02 0.208E+03 0.293E+01 0.714E+01 -.276E+01 0.626E-03 0.515E-03 0.172E-02 0.136E+02 -.160E+02 -.608E+02 -.149E+02 0.198E+02 0.565E+02 0.141E+01 -.383E+01 0.435E+01 -.657E-05 -.113E-04 0.622E-02 0.233E+02 0.730E+02 -.206E+03 -.263E+02 -.801E+02 0.208E+03 0.293E+01 0.714E+01 -.276E+01 0.628E-03 0.515E-03 0.171E-02 -.371E+02 0.224E+02 -.884E+02 0.425E+02 -.263E+02 0.860E+02 -.518E+01 0.380E+01 0.244E+01 0.491E-04 0.132E-04 0.595E-02 -.836E+02 0.699E+00 -.180E+03 0.918E+02 -.958E+00 0.180E+03 -.822E+01 0.338E+00 -.531E+00 -.524E-03 -.148E-03 0.268E-02 -.371E+02 0.224E+02 -.884E+02 0.425E+02 -.263E+02 0.860E+02 -.518E+01 0.380E+01 0.244E+01 0.491E-04 -.296E-04 0.595E-02 -.836E+02 0.699E+00 -.180E+03 0.918E+02 -.958E+00 0.180E+03 -.822E+01 0.338E+00 -.531E+00 -.524E-03 -.153E-03 0.266E-02 0.363E+02 0.148E+02 -.104E+03 -.415E+02 -.182E+02 0.102E+03 0.517E+01 0.330E+01 0.248E+01 0.793E-04 -.147E-04 0.596E-02 0.740E+02 -.228E+02 -.208E+03 -.812E+02 0.249E+02 0.211E+03 0.726E+01 -.209E+01 -.318E+01 0.428E-03 0.197E-04 0.234E-02 0.363E+02 0.148E+02 -.104E+03 -.415E+02 -.182E+02 0.102E+03 0.517E+01 0.330E+01 0.248E+01 0.832E-04 0.218E-04 0.596E-02 0.740E+02 -.228E+02 -.208E+03 -.812E+02 0.249E+02 0.211E+03 0.726E+01 -.209E+01 -.318E+01 0.429E-03 0.226E-04 0.235E-02 -.553E+01 -.522E+02 -.724E+02 0.646E+01 0.585E+02 0.676E+02 -.986E+00 -.636E+01 0.470E+01 -.674E-04 -.219E-03 0.606E-02 0.367E+01 0.476E+02 -.125E+03 -.504E+01 -.533E+02 0.121E+03 0.134E+01 0.572E+01 0.408E+01 -.130E-03 0.459E-03 0.476E-02 -.553E+01 -.522E+02 -.724E+02 0.646E+01 0.585E+02 0.676E+02 -.986E+00 -.636E+01 0.470E+01 -.675E-04 -.188E-03 0.603E-02 0.367E+01 0.476E+02 -.125E+03 -.504E+01 -.533E+02 0.121E+03 0.134E+01 0.572E+01 0.408E+01 -.130E-03 0.453E-03 0.477E-02 0.671E+02 0.208E+02 -.228E+03 -.734E+02 -.232E+02 0.233E+03 0.634E+01 0.245E+01 -.459E+01 0.667E-03 0.296E-03 -.103E-02 0.355E+02 0.553E+01 -.202E+02 -.419E+02 -.644E+01 0.161E+02 0.647E+01 0.945E+00 0.407E+01 -.406E-04 0.108E-04 0.661E-02 0.671E+02 0.208E+02 -.228E+03 -.734E+02 -.232E+02 0.233E+03 0.634E+01 0.245E+01 -.459E+01 0.667E-03 0.298E-03 -.103E-02 0.355E+02 0.553E+01 -.202E+02 -.419E+02 -.644E+01 0.161E+02 0.647E+01 0.945E+00 0.407E+01 -.551E-04 0.351E-04 0.668E-02 -.700E+02 0.121E+02 -.223E+03 0.769E+02 -.140E+02 0.227E+03 -.700E+01 0.192E+01 -.383E+01 -.114E-02 0.292E-03 -.608E-03 -.328E+02 0.467E+01 -.157E+02 0.388E+02 -.553E+01 0.112E+02 -.602E+01 0.820E+00 0.451E+01 -.211E-04 0.130E-04 0.677E-02 -.700E+02 0.121E+02 -.223E+03 0.769E+02 -.140E+02 0.227E+03 -.700E+01 0.192E+01 -.383E+01 -.114E-02 0.290E-03 -.607E-03 -.328E+02 0.467E+01 -.157E+02 0.388E+02 -.553E+01 0.112E+02 -.602E+01 0.820E+00 0.451E+01 -.135E-04 -.132E-04 0.667E-02 ----------------------------------------------------------------------------------------------- -.279E+02 0.725E+02 0.452E+02 -.106E-11 -.203E-12 -.854E-12 0.279E+02 -.725E+02 -.470E+02 -.173E-02 0.989E-02 0.175E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10388 -0.07172 15.20043 0.021017 -0.075935 -0.080006 3.50135 4.87857 15.20043 0.021017 -0.075935 -0.080006 6.79447 9.09214 21.06900 -0.048921 -0.114188 0.222390 3.18923 4.14184 21.06900 -0.048921 -0.114188 0.222390 3.19027 8.09949 18.54475 0.153139 0.164120 -0.038753 3.92273 1.80042 12.49123 0.282551 0.030896 -0.054346 6.79551 3.14919 18.54475 0.153139 0.164120 -0.038753 0.31749 6.75071 12.49123 0.282551 0.030896 -0.054346 0.80996 2.27286 18.71215 -0.182443 -0.010127 -0.053202 6.56083 7.83103 12.26334 -0.370994 0.340793 0.009177 4.41520 7.22316 18.71215 -0.182443 -0.010127 -0.053202 2.95559 2.88073 12.26334 -0.370994 0.340793 0.009177 3.08241 8.92692 19.81943 0.039629 0.078863 0.180298 3.95648 0.82513 11.43180 -0.027319 -0.378003 -0.307797 6.68764 3.97662 19.81943 0.039629 0.078863 0.180298 0.35125 5.77542 11.43180 -0.027319 -0.378003 -0.307797 3.35830 8.93582 17.36579 -0.035054 -0.053938 0.190028 3.56554 1.11432 13.82839 0.065621 -0.085201 0.418141 6.96353 3.98552 17.36579 -0.035054 -0.053938 0.190028 -0.03970 6.06461 13.82839 0.065621 -0.085201 0.418141 1.98654 7.24051 18.50331 -0.046744 -0.252958 0.113726 5.28601 2.40665 12.71593 0.139694 0.082755 0.011365 5.59178 2.29021 18.50331 -0.046744 -0.252958 0.113726 1.68077 7.35695 12.71593 0.139694 0.082755 0.011365 1.47255 0.83192 16.35066 -0.086201 -0.109680 -0.001359 5.41489 9.04798 14.27393 -0.092319 -0.051046 0.074464 5.07779 5.78221 16.35066 -0.086201 -0.109680 -0.001359 1.80965 4.09769 14.27393 -0.092319 -0.051046 0.074464 2.35065 4.93281 16.99461 0.126376 0.007960 0.066721 4.90855 4.82489 13.79764 -0.257796 -0.013415 -0.043109 5.95589 -0.01748 16.99461 0.126376 0.007960 0.066721 1.30331 9.77518 13.79764 -0.257796 -0.013415 -0.043109 0.47681 7.81739 15.78443 -0.138586 0.181257 0.005275 6.66465 1.96352 14.81514 -0.105696 -0.120060 -0.216270 4.08205 2.86709 15.78443 -0.138586 0.181257 0.005275 3.05942 6.91381 14.81514 -0.105696 -0.120060 -0.216270 1.05904 0.50295 20.49925 -0.259504 0.096425 -0.033285 1.05039 8.04358 22.23610 0.138462 -0.271228 0.341970 4.66428 5.45325 20.49925 -0.259504 0.096425 -0.033285 4.65563 3.09329 22.23610 0.138462 -0.271228 0.341970 1.50793 5.24613 20.76524 0.172907 0.288550 -0.145833 1.97788 2.56941 22.00033 -0.029236 0.047885 -0.021579 5.11317 0.29583 20.76524 0.172907 0.288550 -0.145833 5.58312 7.51970 22.00033 -0.029236 0.047885 -0.021579 3.13616 5.31417 23.06026 0.036463 0.055908 -0.167224 3.25399 2.92867 19.48576 0.023806 0.083134 -0.009474 6.74139 0.36388 23.06026 0.036463 0.055908 -0.167224 6.85922 7.87896 19.48576 0.023806 0.083134 -0.009474 1.28099 1.29019 17.19125 0.013225 0.029086 -0.027357 5.71872 8.59872 13.41874 0.068568 -0.012740 -0.034359 4.88622 6.24049 17.19125 0.013225 0.029086 -0.027357 2.11349 3.64842 13.41874 0.068568 -0.012740 -0.034359 2.22804 0.23221 16.51857 -0.015187 0.025557 0.048461 4.67659 9.68658 14.04667 0.135714 0.094461 -0.044684 5.83327 5.18250 16.51857 -0.015187 0.025557 0.048461 1.07135 4.73628 14.04667 0.135714 0.094461 -0.044684 1.49672 4.45662 16.92870 -0.088107 0.034760 -0.121854 5.73784 5.38709 13.79109 0.120838 -0.031243 -0.066201 5.10195 9.40692 16.92870 -0.088107 0.034760 -0.121854 2.13260 0.43680 13.79109 0.120838 -0.031243 -0.066201 2.12026 5.82478 17.33399 -0.034426 -0.024674 -0.045230 5.05234 4.07455 13.16797 -0.021243 -0.064524 0.019189 5.72549 0.87449 17.33399 -0.034426 -0.024674 -0.045230 1.44711 9.02484 13.16797 -0.021243 -0.064524 0.019189 1.43477 7.70866 15.58887 0.162572 0.053657 0.039957 6.13017 2.07343 13.92691 0.072420 0.005492 0.102129 5.04001 2.75837 15.58887 0.162572 0.053657 0.039957 2.52493 7.02372 13.92691 0.072420 0.005492 0.102129 0.08522 7.18716 15.10295 0.000295 -0.133926 -0.011113 0.30060 2.43324 14.65122 -0.070511 0.109948 0.087342 3.69045 2.23686 15.10295 0.000295 -0.133926 -0.011113 3.90583 7.38354 14.65122 -0.070511 0.109948 0.087342 0.82831 1.16863 19.73963 0.108912 -0.079682 0.105874 0.72261 7.18340 22.57362 -0.036400 0.123612 -0.191213 4.43355 6.11893 19.73963 0.108912 -0.079682 0.105874 4.32784 2.23311 22.57362 -0.036400 0.123612 -0.191213 1.81808 9.84544 20.13068 0.223238 -0.066338 0.015210 2.02322 7.98821 22.30544 -0.041444 0.087714 -0.316943 5.42331 4.89514 20.13068 0.223238 -0.066338 0.015210 5.62845 3.03791 22.30544 -0.041444 0.087714 -0.316943 0.71669 4.74516 20.36759 -0.047434 -0.028580 -0.122386 1.10799 2.81073 22.36980 0.039103 0.049929 0.068892 4.32193 -0.20514 20.36759 -0.047434 -0.028580 -0.122386 4.71323 7.76103 22.36980 0.039103 0.049929 0.068892 1.62702 6.02942 20.17604 -0.035208 -0.087879 -0.074487 1.76573 1.76769 21.42689 -0.004854 0.027769 -0.021999 5.23226 1.07912 20.17604 -0.035208 -0.087879 -0.074487 5.37097 6.71799 21.42689 -0.004854 0.027769 -0.021999 2.39744 5.01007 23.62300 0.039215 0.012476 0.070681 2.42478 2.80672 18.95501 0.018864 0.038448 0.019210 6.00267 0.05978 23.62300 0.039215 0.012476 0.070681 6.03001 7.75701 18.95501 0.018864 0.038448 0.019210 0.35025 0.12428 23.53975 -0.105275 -0.053527 0.016727 0.43804 7.77370 18.88727 -0.021726 -0.032561 0.022837 3.95549 5.07457 23.53975 -0.105275 -0.053527 0.016727 4.04327 2.82340 18.88727 -0.021726 -0.032561 0.022837 ----------------------------------------------------------------------------------- total drift: -0.000619 -0.000401 0.000543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9158587607 eV energy without entropy= -502.8795675717 energy(sigma->0) = -502.89771317 d Force = 0.5325558E-01[ 0.457E-01, 0.608E-01] d Energy = 0.5331034E-01-0.548E-04 d Force = 0.3416180E+02[ 0.346E+02, 0.337E+02] d Ewald = 0.3416244E+02-0.636E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053310 1 .order -0.053256 -0.060770 -0.045741 (g-gl).g = 0.302E+00 g.g = 0.347E+00 gl.gl = 0.238E+00 g(Force) = 0.347E+00 g(Stress)= 0.000E+00 ortho = 0.161E-01 gamma = 1.26999 trial = 0.16533 opt step = 0.66132 (harmonic = 0.66855) maximal distance =0.06780552 next E = -502.985416 (d E = -0.12287) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2118828E+00 (-0.1656014E+02) number of electron 319.9999968 magnetization augmentation part 24.2210360 magnetization free energy = -0.497654057289E+03 energy without entropy= -0.497614057964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3097487E+00 (-0.3319805E+00) number of electron 319.9999968 magnetization augmentation part 24.3158960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 0.8170 free energy = -0.497963805953E+03 energy without entropy= -0.497942747024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1208619E-01 (-0.8736294E-02) number of electron 319.9999969 magnetization augmentation part 24.0646872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5461 0.8944 0.1977 free energy = -0.497975892141E+03 energy without entropy= -0.497912072356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2559172E-01 (-0.2158573E-01) number of electron 319.9999968 magnetization augmentation part 24.2919588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 2.1300 0.9180 0.1333 free energy = -0.497950300419E+03 energy without entropy= -0.497929544823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7056897E-02 (-0.8294987E-02) number of electron 319.9999968 magnetization augmentation part 24.2758474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 2.2107 0.9046 0.1354 0.3636 free energy = -0.497957357316E+03 energy without entropy= -0.497939375910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2439067E-02 (-0.1505554E-01) number of electron 319.9999968 magnetization augmentation part 24.2756530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8979 2.3144 0.9316 0.9316 0.1340 0.1781 free energy = -0.497954918248E+03 energy without entropy= -0.497936797357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1067207E-01 (-0.1724266E-02) number of electron 319.9999968 magnetization augmentation part 24.2793688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 2.4799 1.0381 1.0381 0.7532 0.1346 0.1743 free energy = -0.497944246180E+03 energy without entropy= -0.497923430499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6274052E-02 (-0.1874344E-03) number of electron 319.9999968 magnetization augmentation part 24.2793540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 2.3680 1.1439 1.1439 0.9426 0.9426 0.1346 0.1743 free energy = -0.497937972128E+03 energy without entropy= -0.497917143909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6876904E-02 (-0.7759587E-04) number of electron 319.9999968 magnetization augmentation part 24.2783778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 2.4604 1.3602 1.3602 1.0519 1.0519 0.7005 0.1346 0.1742 free energy = -0.497931095224E+03 energy without entropy= -0.497910186997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6031763E-02 (-0.6469584E-04) number of electron 319.9999968 magnetization augmentation part 24.2741647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 2.4705 1.4629 1.4629 0.9841 0.9841 0.8375 0.8375 0.1346 0.1742 free energy = -0.497925063461E+03 energy without entropy= -0.497901729147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2849423E-02 (-0.5326576E-04) number of electron 319.9999968 magnetization augmentation part 24.2530353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.5942 1.1472 1.1472 1.3556 1.3556 1.0569 0.9812 0.6189 0.1346 0.1742 free energy = -0.497922214038E+03 energy without entropy= -0.497888429290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3065446E-04 (-0.6199270E-04) number of electron 319.9999968 magnetization augmentation part 24.2456330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 2.6538 1.3052 1.3052 1.3217 1.3217 1.1725 0.8924 0.7211 0.7211 0.1346 0.1742 free energy = -0.497922244693E+03 energy without entropy= -0.497885132468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4624303E-03 (-0.7192054E-04) number of electron 319.9999968 magnetization augmentation part 24.2640391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 2.8120 1.7157 1.7157 1.6912 1.6912 0.9491 0.9491 0.9406 0.9406 0.6726 0.1346 0.1742 free energy = -0.497922707123E+03 energy without entropy= -0.497893436191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3826032E-03 (-0.2509133E-03) number of electron 319.9999968 magnetization augmentation part 24.2477377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.7931 1.8259 1.8259 2.0886 1.1782 1.1782 0.9525 0.9525 0.8844 0.1346 0.1742 0.6531 0.5672 free energy = -0.497922324520E+03 energy without entropy= -0.497886179569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1124542E-03 (-0.1630882E-03) number of electron 319.9999968 magnetization augmentation part 24.2481135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 2.8797 1.9034 1.9034 2.0868 0.8428 0.8428 1.0234 1.0234 0.8814 0.9274 0.9274 0.1346 0.1742 0.5080 free energy = -0.497922212065E+03 energy without entropy= -0.497886012688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2422841E-04 (-0.1520511E-04) number of electron 319.9999968 magnetization augmentation part 24.2496850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 2.8618 2.3154 1.9559 1.9559 1.2439 1.2439 0.8843 0.8843 0.1346 0.1742 0.9158 0.9158 0.8197 0.7655 0.5011 free energy = -0.497922187837E+03 energy without entropy= -0.497886532726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5643778E-06 (-0.2325790E-05) number of electron 319.9999968 magnetization augmentation part 24.2496850 magnetization free energy = -0.497922187273E+03 energy without entropy= -0.497886920876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4368 2 -41.4368 3 -44.7668 4 -44.7668 5 -99.7426 6 -96.1216 7 -99.7426 8 -96.1220 9 -79.6462 10 -75.8591 11 -79.6462 12 -75.8588 13 -79.5536 14 -75.5498 15 -79.5535 16 -75.5502 17 -79.1171 18 -76.1977 19 -79.1171 20 -76.1979 21 -79.3567 22 -76.1235 23 -79.3566 24 -76.1240 25 -78.2665 26 -77.0645 27 -78.2665 28 -77.0644 29 -78.5287 30 -76.4216 31 -78.5287 32 -76.4217 33 -77.3088 34 -77.4135 35 -77.3087 36 -77.4136 37 -80.4058 38 -81.5423 39 -80.4058 40 -81.5423 41 -80.3988 42 -81.0054 43 -80.3988 44 -81.0054 45 -81.5666 46 -79.8805 47 -81.5666 48 -79.8805 49 -42.1843 50 -39.8508 51 -42.1843 52 -39.8507 53 -41.9549 54 -40.2743 55 -41.9549 56 -40.2743 57 -42.1894 58 -39.5725 59 -42.1894 60 -39.5725 61 -42.2029 62 -39.8392 63 -42.2029 64 -39.8394 65 -40.8301 66 -39.8512 67 -40.8300 68 -39.8514 69 -40.3955 70 -41.0538 71 -40.3954 72 -41.0539 73 -43.1360 74 -45.0626 75 -43.1360 76 -45.0626 77 -43.3401 78 -45.1138 79 -43.3401 80 -45.1138 81 -43.1445 82 -45.0514 83 -43.1445 84 -45.0514 85 -43.9195 86 -43.9504 87 -43.9195 88 -43.9504 89 -45.3330 90 -43.2488 91 -45.3330 92 -43.2488 93 -45.2043 94 -43.0690 95 -45.2043 96 -43.0689 E-fermi : -1.9905 XC(G=0): -4.3970 alpha+bet : -3.1374 Fermi energy: -1.9905164049 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1347 2.00000 2 -28.1194 2.00000 3 -26.2674 2.00000 4 -26.2227 2.00000 5 -26.0666 2.00000 6 -26.0300 2.00000 7 -25.6845 2.00000 8 -25.6758 2.00000 9 -25.0974 2.00000 10 -24.9977 2.00000 11 -24.9078 2.00000 12 -24.8996 2.00000 13 -24.5883 2.00000 14 -24.5723 2.00000 15 -24.5280 2.00000 16 -24.5132 2.00000 17 -24.0707 2.00000 18 -24.0624 2.00000 19 -23.9816 2.00000 20 -23.9623 2.00000 21 -23.7751 2.00000 22 -23.6875 2.00000 23 -23.2315 2.00000 24 -23.1921 2.00000 25 -22.9820 2.00000 26 -22.9662 2.00000 27 -22.0874 2.00000 28 -22.0626 2.00000 29 -21.8012 2.00000 30 -21.7917 2.00000 31 -21.6411 2.00000 32 -21.5682 2.00000 33 -21.1893 2.00000 34 -21.0742 2.00000 35 -20.4405 2.00000 36 -20.4304 2.00000 37 -20.4075 2.00000 38 -20.3806 2.00000 39 -20.2645 2.00000 40 -20.1378 2.00000 41 -14.5642 2.00000 42 -14.1175 2.00000 43 -13.9920 2.00000 44 -13.9489 2.00000 45 -13.8447 2.00000 46 -13.8427 2.00000 47 -13.4357 2.00000 48 -13.3883 2.00000 49 -13.2490 2.00000 50 -13.0286 2.00000 51 -12.9936 2.00000 52 -12.7663 2.00000 53 -12.5715 2.00000 54 -12.4463 2.00000 55 -11.7926 2.00000 56 -11.6693 2.00000 57 -11.4924 2.00000 58 -11.4774 2.00000 59 -11.3591 2.00000 60 -11.2963 2.00000 61 -11.2065 2.00000 62 -11.1987 2.00000 63 -10.9841 2.00000 64 -10.9205 2.00000 65 -10.8951 2.00000 66 -10.7421 2.00000 67 -10.6599 2.00000 68 -10.6264 2.00000 69 -10.4863 2.00000 70 -10.4450 2.00000 71 -10.2873 2.00000 72 -10.2542 2.00000 73 -10.0572 2.00000 74 -10.0326 2.00000 75 -10.0133 2.00000 76 -9.8506 2.00000 77 -9.8102 2.00000 78 -9.7600 2.00000 79 -9.6460 2.00000 80 -9.5576 2.00000 81 -9.5074 2.00000 82 -9.4623 2.00000 83 -9.4144 2.00000 84 -9.3694 2.00000 85 -9.0918 2.00000 86 -8.6777 2.00000 87 -8.6410 2.00000 88 -8.6137 2.00000 89 -8.5885 2.00000 90 -8.5079 2.00000 91 -8.3899 2.00000 92 -8.2791 2.00000 93 -8.2523 2.00000 94 -8.1442 2.00000 95 -8.0951 2.00000 96 -8.0786 2.00000 97 -8.0441 2.00000 98 -7.9534 2.00000 99 -7.8988 2.00000 100 -7.8939 2.00000 101 -7.8255 2.00000 102 -7.8023 2.00000 103 -7.7735 2.00000 104 -7.7321 2.00000 105 -7.7217 2.00000 106 -7.6543 2.00000 107 -7.5918 2.00000 108 -7.4944 2.00000 109 -7.4889 2.00000 110 -7.4189 2.00000 111 -7.4061 2.00000 112 -7.3007 2.00000 113 -7.2658 2.00000 114 -7.0913 2.00000 115 -7.0803 2.00000 116 -6.9486 2.00000 117 -6.9245 2.00000 118 -6.7861 2.00000 119 -6.7022 2.00000 120 -6.6830 2.00000 121 -6.6350 2.00000 122 -6.6337 2.00000 123 -6.4398 2.00000 124 -6.4364 2.00000 125 -6.3236 2.00000 126 -6.0739 2.00000 127 -5.8738 2.00000 128 -5.8603 2.00000 129 -5.7647 2.00000 130 -5.7378 2.00000 131 -5.6606 2.00000 132 -5.6328 2.00000 133 -5.4595 2.00000 134 -5.3737 2.00000 135 -5.2235 2.00000 136 -5.2116 2.00000 137 -4.8876 2.00000 138 -4.8625 2.00000 139 -4.7666 2.00000 140 -4.5737 2.00000 141 -4.5544 2.00000 142 -4.4352 2.00000 143 -4.4088 2.00000 144 -4.3614 2.00000 145 -4.2501 2.00000 146 -4.1337 2.00000 147 -4.0264 2.00000 148 -3.9374 2.00000 149 -3.8992 2.00000 150 -3.8893 2.00000 151 -3.7990 2.00000 152 -3.7942 2.00000 153 -3.3684 2.00000 154 -3.3066 2.00000 155 -2.5250 2.00000 156 -2.4479 2.00000 157 -2.3498 2.00000 158 -2.2392 2.00000 159 -2.1842 2.00000 160 -2.0461 1.88414 161 -2.0126 1.46694 162 -1.0734 0.00000 163 -0.7563 0.00000 164 -0.2290 0.00000 165 0.5162 0.00000 166 0.7232 0.00000 167 0.7724 0.00000 168 1.1400 0.00000 169 1.3911 0.00000 170 1.5398 0.00000 171 1.7477 0.00000 172 1.9128 0.00000 173 2.1940 0.00000 174 2.1987 0.00000 175 2.3896 0.00000 176 2.4138 0.00000 177 2.6547 0.00000 178 2.7851 0.00000 179 2.7923 0.00000 180 2.8620 0.00000 181 2.9217 0.00000 182 3.0591 0.00000 183 3.1542 0.00000 184 3.2601 0.00000 185 3.2890 0.00000 186 3.5420 0.00000 187 3.6279 0.00000 188 3.6553 0.00000 189 3.7359 0.00000 190 3.7531 0.00000 191 3.8042 0.00000 192 3.8670 0.00000 193 4.0324 0.00000 194 4.0850 0.00000 195 4.1229 0.00000 196 4.2017 0.00000 197 4.2188 0.00000 198 4.2922 0.00000 199 4.3485 0.00000 200 4.3879 0.00000 201 4.4874 0.00000 202 4.5907 0.00000 203 4.6262 0.00000 204 4.7917 0.00000 205 4.8524 0.00000 206 4.9525 0.00000 207 4.9730 0.00000 208 4.9736 0.00000 209 5.0851 0.00000 210 5.1557 0.00000 211 5.2308 0.00000 212 5.2774 0.00000 213 5.3655 0.00000 214 5.4385 0.00000 215 5.4638 0.00000 216 5.5295 0.00000 217 5.5849 0.00000 218 5.6371 0.00000 219 5.6504 0.00000 220 5.7055 0.00000 221 5.7343 0.00000 222 5.8495 0.00000 223 5.9460 0.00000 224 5.9556 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1284 2.00000 2 -28.1207 2.00000 3 -26.2562 2.00000 4 -26.2339 2.00000 5 -26.0562 2.00000 6 -26.0380 2.00000 7 -25.6845 2.00000 8 -25.6801 2.00000 9 -25.0585 2.00000 10 -24.9945 2.00000 11 -24.9483 2.00000 12 -24.9351 2.00000 13 -24.5838 2.00000 14 -24.5758 2.00000 15 -24.5724 2.00000 16 -24.5681 2.00000 17 -24.0581 2.00000 18 -24.0520 2.00000 19 -23.9227 2.00000 20 -23.8956 2.00000 21 -23.7546 2.00000 22 -23.6986 2.00000 23 -23.2317 2.00000 24 -23.2121 2.00000 25 -22.9710 2.00000 26 -22.9624 2.00000 27 -22.0797 2.00000 28 -22.0664 2.00000 29 -21.8243 2.00000 30 -21.8171 2.00000 31 -21.6028 2.00000 32 -21.5657 2.00000 33 -21.1580 2.00000 34 -21.1033 2.00000 35 -20.4391 2.00000 36 -20.4321 2.00000 37 -20.4075 2.00000 38 -20.3956 2.00000 39 -20.2245 2.00000 40 -20.1622 2.00000 41 -14.5804 2.00000 42 -14.4086 2.00000 43 -13.9807 2.00000 44 -13.9595 2.00000 45 -13.8233 2.00000 46 -13.8219 2.00000 47 -13.4212 2.00000 48 -13.4146 2.00000 49 -13.2066 2.00000 50 -13.0920 2.00000 51 -12.9409 2.00000 52 -12.8279 2.00000 53 -12.5680 2.00000 54 -12.2652 2.00000 55 -11.8302 2.00000 56 -11.7697 2.00000 57 -11.4716 2.00000 58 -11.4292 2.00000 59 -11.3052 2.00000 60 -11.1296 2.00000 61 -11.0907 2.00000 62 -11.0560 2.00000 63 -10.9247 2.00000 64 -10.8721 2.00000 65 -10.8357 2.00000 66 -10.7724 2.00000 67 -10.7329 2.00000 68 -10.7046 2.00000 69 -10.5062 2.00000 70 -10.4473 2.00000 71 -10.3338 2.00000 72 -10.3083 2.00000 73 -10.0207 2.00000 74 -9.9806 2.00000 75 -9.9717 2.00000 76 -9.8567 2.00000 77 -9.7591 2.00000 78 -9.7471 2.00000 79 -9.6694 2.00000 80 -9.6684 2.00000 81 -9.4571 2.00000 82 -9.4208 2.00000 83 -9.4068 2.00000 84 -9.3601 2.00000 85 -9.0792 2.00000 86 -8.8088 2.00000 87 -8.6538 2.00000 88 -8.5922 2.00000 89 -8.5860 2.00000 90 -8.5329 2.00000 91 -8.4303 2.00000 92 -8.3058 2.00000 93 -8.1884 2.00000 94 -8.1783 2.00000 95 -8.1179 2.00000 96 -8.0918 2.00000 97 -8.0617 2.00000 98 -8.0432 2.00000 99 -7.9382 2.00000 100 -7.9018 2.00000 101 -7.8122 2.00000 102 -7.7826 2.00000 103 -7.7665 2.00000 104 -7.7352 2.00000 105 -7.6910 2.00000 106 -7.6407 2.00000 107 -7.5638 2.00000 108 -7.5576 2.00000 109 -7.4545 2.00000 110 -7.4214 2.00000 111 -7.3768 2.00000 112 -7.3215 2.00000 113 -7.3099 2.00000 114 -7.1979 2.00000 115 -7.0070 2.00000 116 -6.9683 2.00000 117 -6.8794 2.00000 118 -6.8131 2.00000 119 -6.7338 2.00000 120 -6.6972 2.00000 121 -6.6318 2.00000 122 -6.6046 2.00000 123 -6.4116 2.00000 124 -6.3976 2.00000 125 -6.2303 2.00000 126 -6.0863 2.00000 127 -5.9759 2.00000 128 -5.9732 2.00000 129 -5.8082 2.00000 130 -5.8022 2.00000 131 -5.6613 2.00000 132 -5.6405 2.00000 133 -5.4424 2.00000 134 -5.3885 2.00000 135 -5.1927 2.00000 136 -5.1907 2.00000 137 -4.9282 2.00000 138 -4.9018 2.00000 139 -4.7504 2.00000 140 -4.6919 2.00000 141 -4.4999 2.00000 142 -4.4403 2.00000 143 -4.3541 2.00000 144 -4.3309 2.00000 145 -4.2387 2.00000 146 -4.1775 2.00000 147 -4.0059 2.00000 148 -3.9688 2.00000 149 -3.8856 2.00000 150 -3.8801 2.00000 151 -3.8044 2.00000 152 -3.8016 2.00000 153 -3.3518 2.00000 154 -3.3187 2.00000 155 -2.5010 2.00000 156 -2.4637 2.00000 157 -2.2194 2.00000 158 -2.1932 2.00000 159 -2.0440 1.86975 160 -2.0266 1.69251 161 -1.9526 0.28412 162 -1.0749 0.00000 163 -0.6235 0.00000 164 -0.1452 0.00000 165 -0.0780 0.00000 166 0.5293 0.00000 167 0.6139 0.00000 168 1.1611 0.00000 169 1.3188 0.00000 170 1.6563 0.00000 171 1.9158 0.00000 172 1.9358 0.00000 173 2.2430 0.00000 174 2.3650 0.00000 175 2.4780 0.00000 176 2.6313 0.00000 177 2.6329 0.00000 178 2.7804 0.00000 179 2.9245 0.00000 180 2.9632 0.00000 181 3.0875 0.00000 182 3.1839 0.00000 183 3.2628 0.00000 184 3.3680 0.00000 185 3.4064 0.00000 186 3.4457 0.00000 187 3.4537 0.00000 188 3.5879 0.00000 189 3.6384 0.00000 190 3.6867 0.00000 191 3.8017 0.00000 192 3.8234 0.00000 193 3.9340 0.00000 194 3.9883 0.00000 195 4.0693 0.00000 196 4.1689 0.00000 197 4.1844 0.00000 198 4.3169 0.00000 199 4.4813 0.00000 200 4.5078 0.00000 201 4.5834 0.00000 202 4.6724 0.00000 203 4.6940 0.00000 204 4.7303 0.00000 205 4.8150 0.00000 206 4.8299 0.00000 207 4.9461 0.00000 208 4.9761 0.00000 209 5.0901 0.00000 210 5.1591 0.00000 211 5.1849 0.00000 212 5.2787 0.00000 213 5.3246 0.00000 214 5.3710 0.00000 215 5.3916 0.00000 216 5.5144 0.00000 217 5.5207 0.00000 218 5.5486 0.00000 219 5.6098 0.00000 220 5.6797 0.00000 221 5.7450 0.00000 222 5.7618 0.00000 223 5.8490 0.00000 224 5.9008 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1271 2.00000 2 -28.1270 2.00000 3 -26.2472 2.00000 4 -26.2472 2.00000 5 -26.0463 2.00000 6 -26.0463 2.00000 7 -25.6803 2.00000 8 -25.6803 2.00000 9 -25.0499 2.00000 10 -25.0499 2.00000 11 -24.9013 2.00000 12 -24.9013 2.00000 13 -24.5805 2.00000 14 -24.5801 2.00000 15 -24.5215 2.00000 16 -24.5215 2.00000 17 -24.0593 2.00000 18 -24.0593 2.00000 19 -23.9880 2.00000 20 -23.9880 2.00000 21 -23.7195 2.00000 22 -23.7195 2.00000 23 -23.2130 2.00000 24 -23.2130 2.00000 25 -22.9749 2.00000 26 -22.9749 2.00000 27 -22.0762 2.00000 28 -22.0761 2.00000 29 -21.7964 2.00000 30 -21.7963 2.00000 31 -21.6030 2.00000 32 -21.6029 2.00000 33 -21.1371 2.00000 34 -21.1370 2.00000 35 -20.4344 2.00000 36 -20.4340 2.00000 37 -20.3936 2.00000 38 -20.3932 2.00000 39 -20.1984 2.00000 40 -20.1982 2.00000 41 -14.3875 2.00000 42 -14.3875 2.00000 43 -13.9708 2.00000 44 -13.9708 2.00000 45 -13.8374 2.00000 46 -13.8374 2.00000 47 -13.3800 2.00000 48 -13.3800 2.00000 49 -13.0895 2.00000 50 -13.0895 2.00000 51 -12.8384 2.00000 52 -12.8384 2.00000 53 -12.6472 2.00000 54 -12.6471 2.00000 55 -11.6077 2.00000 56 -11.6077 2.00000 57 -11.5075 2.00000 58 -11.5075 2.00000 59 -11.4046 2.00000 60 -11.4046 2.00000 61 -11.1871 2.00000 62 -11.1871 2.00000 63 -10.8203 2.00000 64 -10.8202 2.00000 65 -10.7796 2.00000 66 -10.7795 2.00000 67 -10.7144 2.00000 68 -10.7144 2.00000 69 -10.5387 2.00000 70 -10.5387 2.00000 71 -10.3863 2.00000 72 -10.3863 2.00000 73 -10.0518 2.00000 74 -10.0517 2.00000 75 -9.8507 2.00000 76 -9.8507 2.00000 77 -9.6876 2.00000 78 -9.6876 2.00000 79 -9.6499 2.00000 80 -9.6499 2.00000 81 -9.4960 2.00000 82 -9.4960 2.00000 83 -9.4192 2.00000 84 -9.4192 2.00000 85 -8.9298 2.00000 86 -8.9297 2.00000 87 -8.6253 2.00000 88 -8.6253 2.00000 89 -8.5040 2.00000 90 -8.5040 2.00000 91 -8.2950 2.00000 92 -8.2949 2.00000 93 -8.1855 2.00000 94 -8.1855 2.00000 95 -8.0625 2.00000 96 -8.0625 2.00000 97 -8.0232 2.00000 98 -8.0230 2.00000 99 -7.9782 2.00000 100 -7.9782 2.00000 101 -7.7577 2.00000 102 -7.7576 2.00000 103 -7.7328 2.00000 104 -7.7328 2.00000 105 -7.6205 2.00000 106 -7.6205 2.00000 107 -7.5587 2.00000 108 -7.5585 2.00000 109 -7.4672 2.00000 110 -7.4672 2.00000 111 -7.4106 2.00000 112 -7.4106 2.00000 113 -7.2045 2.00000 114 -7.2044 2.00000 115 -7.0517 2.00000 116 -7.0516 2.00000 117 -6.8573 2.00000 118 -6.8573 2.00000 119 -6.6772 2.00000 120 -6.6771 2.00000 121 -6.6402 2.00000 122 -6.6402 2.00000 123 -6.4143 2.00000 124 -6.4143 2.00000 125 -6.1646 2.00000 126 -6.1646 2.00000 127 -5.8924 2.00000 128 -5.8924 2.00000 129 -5.7437 2.00000 130 -5.7436 2.00000 131 -5.6461 2.00000 132 -5.6461 2.00000 133 -5.4189 2.00000 134 -5.4189 2.00000 135 -5.2235 2.00000 136 -5.2235 2.00000 137 -4.8783 2.00000 138 -4.8783 2.00000 139 -4.6261 2.00000 140 -4.6261 2.00000 141 -4.4950 2.00000 142 -4.4948 2.00000 143 -4.4011 2.00000 144 -4.4010 2.00000 145 -4.2181 2.00000 146 -4.2181 2.00000 147 -3.9806 2.00000 148 -3.9803 2.00000 149 -3.8792 2.00000 150 -3.8788 2.00000 151 -3.8081 2.00000 152 -3.8078 2.00000 153 -3.3370 2.00000 154 -3.3369 2.00000 155 -2.4828 2.00000 156 -2.4825 2.00000 157 -2.2110 2.00000 158 -2.2107 2.00000 159 -2.0325 1.76493 160 -2.0321 1.75994 161 -1.9374 0.13308 162 -1.9374 0.13308 163 -0.1126 0.00000 164 -0.1126 0.00000 165 0.6055 0.00000 166 0.6055 0.00000 167 0.9843 0.00000 168 0.9843 0.00000 169 1.2820 0.00000 170 1.2820 0.00000 171 1.5371 0.00000 172 1.5371 0.00000 173 2.3556 0.00000 174 2.3556 0.00000 175 2.4619 0.00000 176 2.4620 0.00000 177 2.8177 0.00000 178 2.8177 0.00000 179 2.9483 0.00000 180 2.9483 0.00000 181 3.0432 0.00000 182 3.0432 0.00000 183 3.1270 0.00000 184 3.1270 0.00000 185 3.4395 0.00000 186 3.4395 0.00000 187 3.6004 0.00000 188 3.6004 0.00000 189 3.7738 0.00000 190 3.7739 0.00000 191 3.8498 0.00000 192 3.8498 0.00000 193 4.0343 0.00000 194 4.0343 0.00000 195 4.1496 0.00000 196 4.1496 0.00000 197 4.3091 0.00000 198 4.3091 0.00000 199 4.3646 0.00000 200 4.3646 0.00000 201 4.5029 0.00000 202 4.5031 0.00000 203 4.6891 0.00000 204 4.6892 0.00000 205 4.8389 0.00000 206 4.8389 0.00000 207 4.9533 0.00000 208 4.9533 0.00000 209 5.1075 0.00000 210 5.1075 0.00000 211 5.2729 0.00000 212 5.2731 0.00000 213 5.3250 0.00000 214 5.3250 0.00000 215 5.4117 0.00000 216 5.4117 0.00000 217 5.4468 0.00000 218 5.4469 0.00000 219 5.6396 0.00000 220 5.6397 0.00000 221 5.7779 0.00000 222 5.7779 0.00000 223 5.8205 0.00000 224 5.8206 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.1267 2.00000 2 -28.1223 2.00000 3 -26.2539 2.00000 4 -26.2360 2.00000 5 -26.0612 2.00000 6 -26.0336 2.00000 7 -25.6837 2.00000 8 -25.6816 2.00000 9 -25.0542 2.00000 10 -25.0164 2.00000 11 -24.9390 2.00000 12 -24.9187 2.00000 13 -24.5915 2.00000 14 -24.5803 2.00000 15 -24.5792 2.00000 16 -24.5562 2.00000 17 -24.0567 2.00000 18 -24.0517 2.00000 19 -23.9392 2.00000 20 -23.8915 2.00000 21 -23.7266 2.00000 22 -23.7157 2.00000 23 -23.2315 2.00000 24 -23.2126 2.00000 25 -22.9733 2.00000 26 -22.9605 2.00000 27 -22.0756 2.00000 28 -22.0713 2.00000 29 -21.8309 2.00000 30 -21.8141 2.00000 31 -21.5918 2.00000 32 -21.5675 2.00000 33 -21.1734 2.00000 34 -21.0923 2.00000 35 -20.4406 2.00000 36 -20.4303 2.00000 37 -20.4083 2.00000 38 -20.3945 2.00000 39 -20.2316 2.00000 40 -20.1560 2.00000 41 -14.5899 2.00000 42 -14.4013 2.00000 43 -13.9845 2.00000 44 -13.9578 2.00000 45 -13.8259 2.00000 46 -13.8204 2.00000 47 -13.4427 2.00000 48 -13.3809 2.00000 49 -13.1693 2.00000 50 -13.0930 2.00000 51 -12.9256 2.00000 52 -12.8852 2.00000 53 -12.5658 2.00000 54 -12.3401 2.00000 55 -11.7193 2.00000 56 -11.6347 2.00000 57 -11.4682 2.00000 58 -11.4529 2.00000 59 -11.3925 2.00000 60 -11.3504 2.00000 61 -11.1425 2.00000 62 -10.9954 2.00000 63 -10.8610 2.00000 64 -10.8576 2.00000 65 -10.8011 2.00000 66 -10.7971 2.00000 67 -10.6978 2.00000 68 -10.6218 2.00000 69 -10.5197 2.00000 70 -10.4159 2.00000 71 -10.4018 2.00000 72 -10.3601 2.00000 73 -10.0045 2.00000 74 -9.9731 2.00000 75 -9.9338 2.00000 76 -9.8823 2.00000 77 -9.7438 2.00000 78 -9.6916 2.00000 79 -9.6261 2.00000 80 -9.5789 2.00000 81 -9.5530 2.00000 82 -9.4891 2.00000 83 -9.3956 2.00000 84 -9.3897 2.00000 85 -9.0656 2.00000 86 -8.9693 2.00000 87 -8.6496 2.00000 88 -8.5846 2.00000 89 -8.5553 2.00000 90 -8.5053 2.00000 91 -8.4060 2.00000 92 -8.3207 2.00000 93 -8.1988 2.00000 94 -8.1370 2.00000 95 -8.1095 2.00000 96 -8.0720 2.00000 97 -8.0423 2.00000 98 -8.0249 2.00000 99 -7.9809 2.00000 100 -7.9133 2.00000 101 -7.8382 2.00000 102 -7.8114 2.00000 103 -7.7136 2.00000 104 -7.7016 2.00000 105 -7.6224 2.00000 106 -7.5652 2.00000 107 -7.5633 2.00000 108 -7.5098 2.00000 109 -7.4467 2.00000 110 -7.4411 2.00000 111 -7.3984 2.00000 112 -7.3732 2.00000 113 -7.2826 2.00000 114 -7.2539 2.00000 115 -7.1627 2.00000 116 -7.0054 2.00000 117 -6.8573 2.00000 118 -6.8379 2.00000 119 -6.7442 2.00000 120 -6.6908 2.00000 121 -6.6414 2.00000 122 -6.5664 2.00000 123 -6.3784 2.00000 124 -6.3283 2.00000 125 -6.2134 2.00000 126 -6.1414 2.00000 127 -5.9846 2.00000 128 -5.9757 2.00000 129 -5.8079 2.00000 130 -5.7995 2.00000 131 -5.6615 2.00000 132 -5.6440 2.00000 133 -5.4584 2.00000 134 -5.3602 2.00000 135 -5.2048 2.00000 136 -5.1771 2.00000 137 -4.9489 2.00000 138 -4.8690 2.00000 139 -4.7570 2.00000 140 -4.6657 2.00000 141 -4.4779 2.00000 142 -4.4764 2.00000 143 -4.3544 2.00000 144 -4.3529 2.00000 145 -4.2300 2.00000 146 -4.1847 2.00000 147 -3.9870 2.00000 148 -3.9758 2.00000 149 -3.9021 2.00000 150 -3.8695 2.00000 151 -3.8094 2.00000 152 -3.8055 2.00000 153 -3.3535 2.00000 154 -3.3125 2.00000 155 -2.5074 2.00000 156 -2.4648 2.00000 157 -2.2109 2.00000 158 -2.1922 2.00000 159 -2.0412 1.84834 160 -2.0299 1.73422 161 -1.6121 0.00000 162 -1.5587 0.00000 163 -0.6335 0.00000 164 -0.4505 0.00000 165 0.3398 0.00000 166 0.4888 0.00000 167 1.0950 0.00000 168 1.1148 0.00000 169 1.5590 0.00000 170 1.5760 0.00000 171 1.7214 0.00000 172 1.8002 0.00000 173 2.1861 0.00000 174 2.2326 0.00000 175 2.5092 0.00000 176 2.5284 0.00000 177 2.6791 0.00000 178 2.7876 0.00000 179 2.7908 0.00000 180 2.8440 0.00000 181 3.1525 0.00000 182 3.1577 0.00000 183 3.1970 0.00000 184 3.3020 0.00000 185 3.4060 0.00000 186 3.4253 0.00000 187 3.5354 0.00000 188 3.5767 0.00000 189 3.7242 0.00000 190 3.7509 0.00000 191 3.7974 0.00000 192 3.9141 0.00000 193 3.9829 0.00000 194 3.9986 0.00000 195 4.1706 0.00000 196 4.2203 0.00000 197 4.2806 0.00000 198 4.2823 0.00000 199 4.3927 0.00000 200 4.4131 0.00000 201 4.5306 0.00000 202 4.6584 0.00000 203 4.7461 0.00000 204 4.7489 0.00000 205 4.8233 0.00000 206 4.8663 0.00000 207 4.9297 0.00000 208 4.9661 0.00000 209 4.9862 0.00000 210 5.1501 0.00000 211 5.2060 0.00000 212 5.2077 0.00000 213 5.2620 0.00000 214 5.3264 0.00000 215 5.4515 0.00000 216 5.4551 0.00000 217 5.5360 0.00000 218 5.5876 0.00000 219 5.6364 0.00000 220 5.6559 0.00000 221 5.7167 0.00000 222 5.7449 0.00000 223 5.8168 0.00000 224 5.8780 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 0.000 0.002 -0.001 0.000 0.007 -0.003 9.677 30.936 0.000 0.012 -0.005 0.000 0.025 -0.010 0.000 0.000 6.921 0.001 -0.000 10.352 0.001 -0.000 0.002 0.012 0.001 6.922 0.001 0.001 10.353 0.002 -0.001 -0.005 -0.000 0.001 6.921 -0.000 0.002 10.350 0.000 0.000 10.352 0.001 -0.000 14.566 0.002 -0.001 0.007 0.025 0.001 10.353 0.002 0.002 14.567 0.004 -0.003 -0.010 -0.000 0.002 10.350 -0.001 0.004 14.562 -0.000 -0.000 -0.003 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.002 -0.000 0.008 0.001 -0.000 0.010 0.002 0.001 0.004 0.000 -0.003 0.009 0.000 -0.004 0.010 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.004 -0.035 0.011 -0.001 0.004 -0.002 0.004 0.004 -0.006 -0.022 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.004 -0.000 0.096 0.001 0.002 -0.010 -0.000 -0.000 -0.000 -0.002 -0.000 -0.001 -0.010 -0.035 0.001 0.001 0.100 -0.012 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.008 -0.009 0.011 -0.001 0.002 -0.012 0.112 -0.000 0.002 -0.012 -0.007 -0.001 0.004 -0.018 0.002 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.000 -0.002 -0.007 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.004 -0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.000 0.003 0.004 0.000 -0.000 -0.000 0.002 0.002 0.017 -0.013 0.010 -0.022 0.001 -0.001 0.008 -0.018 0.000 -0.001 0.002 0.009 0.003 -0.013 0.042 -0.006 0.014 -0.001 -0.010 -0.009 0.002 0.001 0.001 -0.000 0.011 0.011 0.010 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.05384 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78345.56994 77971.69855-84678.96206 -101.08851 674.34711 144.38515 Hartree 82972.16107 83085.74696-77144.06360 -81.17944 380.08060 147.53352 E(xc) -1467.42720 -1470.53598 -1472.04641 -0.27176 1.64058 0.10991 Local ************************157476.03103 184.46970 -993.59109 -305.55947 n-local -842.61646 -842.07720 -849.15753 0.62784 2.61646 -0.66067 augment 201.97589 214.44635 218.82064 -0.19772 -3.94154 1.03965 Kinetic 5991.15665 6167.47723 6239.24809 -2.84220 -58.22854 14.76793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.42786 -6.80680 -6.02717 -0.00556 0.26629 0.01489 ------------------------------------------------------------------------------------- Total -1.99907 -2.51333 -3.41836 -0.48764 3.18987 1.63091 in kB -1.72560 -2.16951 -2.95074 -0.42093 2.75350 1.40781 external pressure = -2.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.543E+01 -.254E+00 0.141E+03 -.492E+01 0.293E+00 -.142E+03 -.404E+00 -.185E+00 0.120E+01 -.545E-03 0.186E-02 -.119E-01 0.543E+01 -.250E+00 0.141E+03 -.492E+01 0.293E+00 -.142E+03 -.404E+00 -.185E+00 0.120E+01 0.394E-03 -.276E-02 -.127E-01 0.974E+00 -.211E+01 -.272E+03 -.128E+01 0.222E+01 0.270E+03 0.254E+00 -.278E+00 0.205E+01 0.773E-04 0.562E-04 -.133E-01 0.974E+00 -.211E+01 -.272E+03 -.128E+01 0.222E+01 0.270E+03 0.254E+00 -.278E+00 0.205E+01 0.875E-04 -.535E-04 -.133E-01 0.771E+01 -.155E+02 -.271E+03 -.900E+01 0.171E+02 0.266E+03 0.103E+01 -.154E+01 0.447E+01 0.155E-03 0.470E-04 -.434E-01 0.697E+01 0.118E+02 0.997E+03 -.821E+01 -.133E+02 -.100E+04 0.113E+01 0.143E+01 0.590E+01 0.264E-02 0.293E-02 -.412E-01 0.771E+01 -.155E+02 -.271E+03 -.900E+01 0.171E+02 0.266E+03 0.103E+01 -.154E+01 0.447E+01 -.827E-04 -.745E-03 -.448E-01 0.698E+01 0.118E+02 0.997E+03 -.821E+01 -.133E+02 -.100E+04 0.113E+01 0.143E+01 0.590E+01 0.185E-03 -.140E-02 -.134E-01 -.169E+03 0.108E+03 -.298E+03 0.201E+03 -.129E+03 0.299E+03 -.329E+02 0.205E+02 -.396E+00 0.325E-03 -.712E-04 -.446E-01 0.198E+03 -.182E+03 0.111E+04 -.228E+03 0.215E+03 -.112E+04 0.292E+02 -.330E+02 0.142E+02 0.896E-03 0.314E-02 -.738E-02 -.169E+03 0.108E+03 -.298E+03 0.201E+03 -.129E+03 0.299E+03 -.329E+02 0.205E+02 -.396E+00 0.290E-03 -.200E-03 -.433E-01 0.198E+03 -.182E+03 0.111E+04 -.228E+03 0.215E+03 -.112E+04 0.292E+02 -.330E+02 0.142E+02 0.188E-01 -.262E-01 -.906E-02 0.159E+02 -.106E+03 -.755E+03 -.194E+02 0.122E+03 0.787E+03 0.365E+01 -.159E+02 -.325E+02 -.107E-03 0.192E-02 -.477E-01 -.409E+01 0.206E+03 0.129E+04 0.520E+01 -.242E+03 -.133E+04 -.110E+01 0.354E+02 0.399E+02 0.118E-02 0.264E-01 0.226E-01 0.159E+02 -.106E+03 -.755E+03 -.194E+02 0.122E+03 0.787E+03 0.365E+01 -.159E+02 -.325E+02 -.185E-03 0.129E-02 -.481E-01 -.409E+01 0.207E+03 0.129E+04 0.520E+01 -.242E+03 -.133E+04 -.110E+01 0.354E+02 0.399E+02 0.166E-02 -.317E-02 0.810E-02 -.201E+02 -.154E+03 0.167E+03 0.245E+02 0.182E+03 -.208E+03 -.433E+01 -.282E+02 0.406E+02 0.107E-02 0.163E-02 -.412E-01 0.630E+02 0.120E+03 0.552E+03 -.704E+02 -.136E+03 -.522E+03 0.760E+01 0.158E+02 -.298E+02 0.905E-02 0.184E-01 -.581E-01 -.201E+02 -.154E+03 0.167E+03 0.245E+02 0.182E+03 -.208E+03 -.433E+01 -.282E+02 0.406E+02 0.510E-03 -.148E-02 -.424E-01 0.630E+02 0.120E+03 0.552E+03 -.704E+02 -.136E+03 -.522E+03 0.760E+01 0.158E+02 -.298E+02 0.783E-03 -.308E-02 -.282E-01 0.188E+03 0.129E+03 -.252E+03 -.223E+03 -.155E+03 0.248E+03 0.350E+02 0.259E+02 0.343E+01 0.168E-03 0.169E-03 -.430E-01 -.260E+03 -.824E+02 0.994E+03 0.297E+03 0.990E+02 -.996E+03 -.371E+02 -.166E+02 0.198E+01 -.235E-01 -.132E-01 -.231E-01 0.188E+03 0.129E+03 -.252E+03 -.223E+03 -.155E+03 0.248E+03 0.350E+02 0.259E+02 0.343E+01 -.112E-03 0.315E-03 -.449E-01 -.260E+03 -.824E+02 0.994E+03 0.297E+03 0.990E+02 -.996E+03 -.371E+02 -.166E+02 0.198E+01 -.158E-02 0.463E-03 -.139E-01 -.182E+02 -.264E+02 0.218E+03 0.378E+01 0.360E+02 -.255E+03 0.144E+02 -.976E+01 0.367E+02 0.122E-02 0.192E-02 -.391E-01 0.262E+02 0.315E+02 0.586E+03 -.171E+02 -.412E+02 -.557E+03 -.917E+01 0.959E+01 -.287E+02 -.263E-02 0.109E-01 -.348E-01 -.182E+02 -.264E+02 0.218E+03 0.378E+01 0.360E+02 -.255E+03 0.144E+02 -.976E+01 0.367E+02 -.126E-03 -.378E-02 -.368E-01 0.262E+02 0.315E+02 0.586E+03 -.171E+02 -.412E+02 -.557E+03 -.917E+01 0.959E+01 -.287E+02 0.833E-02 -.113E-01 -.393E-01 -.378E+02 0.413E+02 0.572E+02 0.736E+02 -.565E+02 -.631E+02 -.358E+02 0.153E+02 0.612E+01 0.573E-03 -.223E-02 -.383E-01 0.455E+02 -.531E+02 0.760E+03 -.695E+02 0.611E+02 -.747E+03 0.237E+02 -.793E+01 -.125E+02 -.309E-02 -.206E-01 -.297E-01 -.378E+02 0.412E+02 0.572E+02 0.736E+02 -.565E+02 -.631E+02 -.358E+02 0.153E+02 0.612E+01 -.530E-03 0.257E-02 -.386E-01 0.455E+02 -.531E+02 0.760E+03 -.695E+02 0.611E+02 -.747E+03 0.237E+02 -.793E+01 -.125E+02 0.526E-02 0.992E-02 -.292E-01 0.456E+02 -.159E+02 0.201E+03 -.627E+02 0.332E+02 -.171E+03 0.177E+02 -.171E+02 -.294E+02 -.114E-02 0.944E-03 -.338E-01 -.394E+02 -.487E+01 0.495E+03 0.240E+02 -.805E+01 -.469E+03 0.157E+02 0.130E+02 -.264E+02 -.785E-02 0.273E-02 -.430E-01 0.456E+02 -.159E+02 0.201E+03 -.627E+02 0.332E+02 -.171E+03 0.177E+02 -.171E+02 -.294E+02 -.696E-03 -.222E-02 -.467E-01 -.394E+02 -.487E+01 0.495E+03 0.240E+02 -.805E+01 -.469E+03 0.157E+02 0.130E+02 -.264E+02 0.781E-04 -.138E-02 -.306E-01 0.146E+02 0.144E+02 -.755E+03 -.255E+02 -.126E+02 0.782E+03 0.108E+02 -.198E+01 -.269E+02 -.197E-03 -.629E-03 -.448E-01 -.311E+02 -.729E+01 -.103E+04 0.102E+02 0.391E+02 0.102E+04 0.215E+02 -.323E+02 0.543E+01 -.656E-02 0.285E-02 -.308E-01 0.146E+02 0.144E+02 -.755E+03 -.255E+02 -.126E+02 0.782E+03 0.108E+02 -.198E+01 -.269E+02 -.209E-03 -.111E-02 -.447E-01 -.311E+02 -.729E+01 -.103E+04 0.102E+02 0.391E+02 0.102E+04 0.215E+02 -.323E+02 0.543E+01 -.657E-02 0.277E-02 -.310E-01 0.280E+01 -.210E+02 -.815E+03 0.866E+01 0.151E+02 0.845E+03 -.115E+02 0.618E+01 -.311E+02 0.461E-03 -.106E-02 -.447E-01 -.182E+02 0.280E+01 -.103E+04 0.540E+02 0.919E+01 0.104E+04 -.356E+02 -.119E+02 -.620E+01 0.559E-02 -.211E-02 -.343E-01 0.280E+01 -.210E+02 -.815E+03 0.866E+01 0.151E+02 0.845E+03 -.115E+02 0.618E+01 -.311E+02 0.434E-03 -.630E-03 -.449E-01 -.182E+02 0.280E+01 -.103E+04 0.540E+02 0.919E+01 0.104E+04 -.356E+02 -.119E+02 -.620E+01 0.558E-02 -.209E-02 -.341E-01 0.159E+02 -.654E+02 -.106E+04 -.187E+02 0.902E+02 0.103E+04 0.279E+01 -.249E+02 0.357E+02 0.308E-02 -.394E-03 -.187E-01 -.107E+02 0.392E+01 -.494E+03 0.124E+02 -.268E+01 0.523E+03 -.169E+01 -.109E+01 -.292E+02 -.121E-04 -.598E-03 -.454E-01 0.159E+02 -.654E+02 -.106E+04 -.187E+02 0.902E+02 0.103E+04 0.279E+01 -.249E+02 0.357E+02 0.308E-02 -.293E-03 -.187E-01 -.107E+02 0.392E+01 -.494E+03 0.124E+02 -.268E+01 0.523E+03 -.169E+01 -.109E+01 -.292E+02 -.117E-03 -.257E-03 -.444E-01 0.353E+01 -.264E+02 -.482E+02 -.521E+01 0.302E+02 0.549E+02 0.175E+01 -.388E+01 -.690E+01 0.371E-04 0.216E-03 -.677E-02 0.149E+01 0.181E+02 0.182E+03 0.684E+00 -.212E+02 -.188E+03 -.211E+01 0.307E+01 0.577E+01 -.292E-03 0.170E-02 -.457E-02 0.353E+01 -.264E+02 -.482E+02 -.521E+01 0.302E+02 0.549E+02 0.175E+01 -.388E+01 -.690E+01 -.424E-04 -.219E-03 -.638E-02 0.148E+01 0.181E+02 0.182E+03 0.684E+00 -.212E+02 -.188E+03 -.211E+01 0.307E+01 0.577E+01 0.393E-02 -.368E-02 -.717E-02 -.526E+02 0.347E+02 0.190E+02 0.586E+02 -.398E+02 -.177E+02 -.612E+01 0.521E+01 -.125E+01 0.187E-03 0.468E-03 -.648E-02 0.448E+02 -.199E+02 0.123E+03 -.503E+02 0.248E+02 -.124E+03 0.558E+01 -.464E+01 0.161E+01 -.459E-03 0.300E-02 -.687E-02 -.526E+02 0.347E+02 0.190E+02 0.586E+02 -.398E+02 -.177E+02 -.612E+01 0.521E+01 -.125E+01 -.103E-03 -.548E-03 -.632E-02 0.448E+02 -.199E+02 0.123E+03 -.503E+02 0.248E+02 -.124E+03 0.558E+01 -.464E+01 0.161E+01 0.632E-03 -.156E-02 -.506E-02 0.517E+02 0.316E+02 0.226E+02 -.588E+02 -.356E+02 -.232E+02 0.706E+01 0.399E+01 0.511E+00 0.752E-05 -.378E-03 -.650E-02 -.303E+02 -.278E+02 0.124E+03 0.361E+02 0.318E+02 -.124E+03 -.573E+01 -.404E+01 -.487E-01 -.797E-03 -.213E-02 -.427E-02 0.517E+02 0.316E+02 0.226E+02 -.588E+02 -.356E+02 -.232E+02 0.706E+01 0.399E+01 0.511E+00 -.135E-03 0.412E-03 -.644E-02 -.303E+02 -.278E+02 0.124E+03 0.361E+02 0.318E+02 -.124E+03 -.573E+01 -.404E+01 -.487E-01 0.182E-02 0.237E-02 -.622E-02 0.201E+02 -.508E+02 -.207E+02 -.218E+02 0.580E+02 0.235E+02 0.166E+01 -.727E+01 -.291E+01 0.830E-04 -.309E-03 -.646E-02 -.146E+02 0.270E+02 0.192E+03 0.157E+02 -.330E+02 -.197E+03 -.998E+00 0.598E+01 0.486E+01 -.169E-02 -.629E-02 -.419E-02 0.201E+02 -.508E+02 -.207E+02 -.218E+02 0.580E+02 0.235E+02 0.166E+01 -.727E+01 -.291E+01 -.486E-04 0.223E-03 -.687E-02 -.146E+02 0.269E+02 0.192E+03 0.157E+02 -.330E+02 -.197E+03 -.998E+00 0.598E+01 0.486E+01 0.692E-03 0.125E-02 -.360E-02 -.619E+02 0.197E+01 0.623E+02 0.686E+02 -.265E+01 -.637E+02 -.729E+01 0.769E+00 0.166E+01 0.120E-03 0.170E-03 -.557E-02 0.461E+00 -.170E+01 0.159E+03 -.350E+01 0.229E+01 -.164E+03 0.305E+01 -.527E+00 0.511E+01 -.390E-02 0.873E-03 -.892E-02 -.619E+02 0.197E+01 0.623E+02 0.686E+02 -.265E+01 -.637E+02 -.729E+01 0.769E+00 0.166E+01 -.309E-03 -.352E-03 -.803E-02 0.457E+00 -.170E+01 0.159E+03 -.350E+01 0.229E+01 -.164E+03 0.305E+01 -.527E+00 0.511E+01 -.265E-03 -.416E-04 -.456E-02 0.348E+02 0.365E+02 0.907E+02 -.379E+02 -.413E+02 -.955E+02 0.312E+01 0.465E+01 0.468E+01 -.653E-04 -.422E-04 -.540E-02 -.633E+02 -.361E+02 0.107E+03 0.697E+02 0.398E+02 -.108E+03 -.684E+01 -.369E+01 0.112E+01 -.409E-03 -.101E-03 -.643E-02 0.348E+02 0.365E+02 0.907E+02 -.379E+02 -.413E+02 -.955E+02 0.312E+01 0.465E+01 0.468E+01 0.432E-03 0.205E-03 -.873E-02 -.633E+02 -.361E+02 0.107E+03 0.697E+02 0.398E+02 -.108E+03 -.684E+01 -.369E+01 0.112E+01 -.159E-04 0.134E-03 -.494E-02 0.128E+02 -.159E+02 -.591E+02 -.141E+02 0.199E+02 0.547E+02 0.142E+01 -.391E+01 0.452E+01 0.174E-04 0.272E-04 -.767E-02 0.219E+02 0.749E+02 -.198E+03 -.245E+02 -.819E+02 0.200E+03 0.264E+01 0.730E+01 -.209E+01 -.852E-03 -.773E-03 -.342E-02 0.128E+02 -.159E+02 -.591E+02 -.141E+02 0.199E+02 0.547E+02 0.142E+01 -.391E+01 0.452E+01 0.151E-04 -.691E-04 -.758E-02 0.219E+02 0.749E+02 -.198E+03 -.245E+02 -.819E+02 0.200E+03 0.264E+01 0.730E+01 -.209E+01 -.852E-03 -.770E-03 -.344E-02 -.367E+02 0.226E+02 -.893E+02 0.419E+02 -.264E+02 0.870E+02 -.504E+01 0.382E+01 0.230E+01 -.514E-04 0.147E-03 -.755E-02 -.816E+02 0.243E+01 -.172E+03 0.890E+02 -.278E+01 0.172E+03 -.788E+01 0.513E+00 0.188E+00 0.573E-03 0.185E-03 -.462E-02 -.367E+02 0.226E+02 -.893E+02 0.419E+02 -.264E+02 0.870E+02 -.504E+01 0.382E+01 0.230E+01 -.615E-04 0.409E-04 -.755E-02 -.816E+02 0.243E+01 -.172E+03 0.890E+02 -.278E+01 0.172E+03 -.788E+01 0.513E+00 0.188E+00 0.570E-03 0.175E-03 -.465E-02 0.369E+02 0.153E+02 -.107E+03 -.420E+02 -.186E+02 0.104E+03 0.513E+01 0.334E+01 0.223E+01 0.175E-04 0.756E-04 -.761E-02 0.737E+02 -.218E+02 -.209E+03 -.811E+02 0.238E+02 0.213E+03 0.732E+01 -.197E+01 -.332E+01 -.260E-03 -.293E-04 -.380E-02 0.369E+02 0.153E+02 -.107E+03 -.420E+02 -.186E+02 0.104E+03 0.513E+01 0.334E+01 0.223E+01 0.162E-04 0.166E-03 -.761E-02 0.737E+02 -.218E+02 -.209E+03 -.811E+02 0.238E+02 0.213E+03 0.732E+01 -.197E+01 -.332E+01 -.261E-03 -.237E-04 -.378E-02 -.425E+01 -.487E+02 -.683E+02 0.516E+01 0.547E+02 0.633E+02 -.938E+00 -.605E+01 0.497E+01 -.215E-04 0.180E-05 -.766E-02 0.269E+01 0.482E+02 -.125E+03 -.404E+01 -.540E+02 0.121E+03 0.129E+01 0.582E+01 0.413E+01 0.236E-03 -.579E-03 -.671E-02 -.425E+01 -.487E+02 -.683E+02 0.516E+01 0.547E+02 0.633E+02 -.938E+00 -.605E+01 0.497E+01 -.304E-04 0.837E-04 -.774E-02 0.269E+01 0.482E+02 -.125E+03 -.404E+01 -.540E+02 0.121E+03 0.129E+01 0.582E+01 0.413E+01 0.233E-03 -.598E-03 -.667E-02 0.663E+02 0.221E+02 -.228E+03 -.723E+02 -.245E+02 0.232E+03 0.618E+01 0.256E+01 -.454E+01 -.802E-03 -.494E-03 0.443E-03 0.358E+02 0.560E+01 -.185E+02 -.424E+02 -.655E+01 0.143E+02 0.655E+01 0.959E+00 0.420E+01 0.319E-04 -.487E-04 -.741E-02 0.663E+02 0.221E+02 -.228E+03 -.723E+02 -.245E+02 0.232E+03 0.618E+01 0.256E+01 -.454E+01 -.804E-03 -.484E-03 0.443E-03 0.358E+02 0.560E+01 -.185E+02 -.424E+02 -.655E+01 0.143E+02 0.655E+01 0.959E+00 0.420E+01 -.219E-05 0.113E-04 -.719E-02 -.691E+02 0.140E+02 -.223E+03 0.758E+02 -.162E+02 0.226E+03 -.689E+01 0.217E+01 -.374E+01 0.122E-02 -.241E-03 -.666E-04 -.336E+02 0.473E+01 -.162E+02 0.399E+02 -.570E+01 0.116E+02 -.618E+01 0.883E+00 0.449E+01 -.373E-04 0.172E-04 -.714E-02 -.691E+02 0.140E+02 -.223E+03 0.758E+02 -.162E+02 0.226E+03 -.689E+01 0.217E+01 -.374E+01 0.122E-02 -.251E-03 -.669E-04 -.336E+02 0.473E+01 -.162E+02 0.399E+02 -.570E+01 0.116E+02 -.618E+01 0.883E+00 0.449E+01 -.310E-04 -.471E-04 -.740E-02 ----------------------------------------------------------------------------------------------- -.233E+02 0.891E+02 0.578E+02 -.519E-12 -.523E-12 0.963E-12 0.233E+02 -.890E+02 -.560E+02 0.156E-01 -.180E-01 -.181E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11275 -0.06807 15.20058 0.117573 -0.149653 -0.158211 3.49249 4.88222 15.20058 0.117573 -0.149653 -0.158211 6.79670 9.10944 21.07029 -0.060604 -0.185979 0.274691 3.19147 4.15915 21.07029 -0.060604 -0.185979 0.274691 3.18962 8.09098 18.55714 -0.262410 0.113867 0.368273 3.91374 1.79917 12.49530 -0.101870 -0.035074 -0.043737 6.79485 3.14068 18.55714 -0.262410 0.113867 0.368273 0.30850 6.74947 12.49530 -0.101870 -0.035074 -0.043737 0.81565 2.27742 18.70874 -0.186514 -0.022055 -0.153566 6.54141 7.83573 12.27011 -0.023396 -0.003807 0.064710 4.42089 7.22771 18.70874 -0.186514 -0.022055 -0.153566 2.93617 2.88543 12.27011 -0.023396 -0.003807 0.064710 3.07659 8.89319 19.85501 0.090660 0.106295 0.089274 3.94164 0.82192 11.43006 0.001662 -0.117966 -0.081004 6.68183 3.94290 19.85501 0.090660 0.106295 0.089274 0.33640 5.77221 11.43006 0.001662 -0.117966 -0.081004 3.33304 8.95582 17.39838 -0.001534 -0.093732 0.120673 3.54944 1.10205 13.83631 0.174321 0.081957 0.162227 6.93827 4.00553 17.39838 -0.001534 -0.093732 0.120673 -0.05580 6.05235 13.83631 0.174321 0.081957 0.162227 1.98161 7.22156 18.52461 0.275294 -0.124214 0.006878 5.27509 2.40729 12.72797 0.047653 0.022712 -0.079387 5.58685 2.27126 18.52461 0.275294 -0.124214 0.006878 1.66985 7.35758 12.72797 0.047653 0.022712 -0.079387 1.46956 0.85317 16.34810 -0.034727 -0.171715 0.135575 5.41097 9.04212 14.28241 -0.048971 -0.131751 0.071881 5.07480 5.80347 16.34810 -0.034727 -0.171715 0.135575 1.80574 4.09183 14.28241 -0.048971 -0.131751 0.071881 2.33870 4.93088 16.97732 -0.032375 0.080797 0.198760 4.89691 4.81816 13.78953 -0.320501 0.133463 0.112390 5.94394 -0.01941 16.97732 -0.032375 0.080797 0.198760 1.29167 9.76845 13.78953 -0.320501 0.133463 0.112390 0.51016 7.81836 15.77300 0.528602 0.208955 -0.001459 6.67460 1.96033 14.80129 0.335386 0.088269 -0.114361 4.11539 2.86807 15.77300 0.528602 0.208955 -0.001459 3.06937 6.91063 14.80129 0.335386 0.088269 -0.114361 1.06341 0.51459 20.49937 -0.102796 -0.148604 0.017587 1.05377 8.06413 22.28695 0.571007 -0.521604 0.280387 4.66865 5.46489 20.49937 -0.102796 -0.148604 0.017587 4.65900 3.11383 22.28695 0.571007 -0.521604 0.280387 1.51651 5.26001 20.74819 -0.013186 0.227232 -0.243340 1.97291 2.58120 22.00074 0.125152 0.103146 -0.024688 5.12174 0.30972 20.74819 -0.013186 0.227232 -0.243340 5.57814 7.53150 22.00074 0.125152 0.103146 -0.024688 3.13273 5.33263 23.06082 0.008834 -0.091742 0.044000 3.25461 2.94887 19.47934 0.011102 0.152832 0.226215 6.73796 0.38233 23.06082 0.008834 -0.091742 0.044000 6.85985 7.89916 19.47934 0.011102 0.152832 0.226215 1.27352 1.30185 17.19625 0.037905 -0.026200 -0.148534 5.72130 8.59637 13.42521 0.074719 -0.046077 -0.036586 4.87876 6.25215 17.19625 0.037905 -0.026200 -0.148534 2.11607 3.64608 13.42521 0.074719 -0.046077 -0.036586 2.20585 0.22899 16.52706 -0.096078 0.116643 0.006150 4.66685 9.66815 14.05217 0.061135 0.194784 -0.054884 5.81108 5.17928 16.52706 -0.096078 0.116643 0.006150 1.06162 4.71785 14.05217 0.061135 0.194784 -0.054884 1.47617 4.46510 16.92506 0.015748 0.049555 -0.160852 5.72687 5.38353 13.79040 0.102257 -0.106278 -0.124232 5.08140 9.41539 16.92506 0.015748 0.049555 -0.160852 2.12164 0.43324 13.79040 0.102257 -0.106278 -0.124232 2.11708 5.82027 17.33672 0.012646 -0.094903 -0.095264 5.03820 4.05497 13.17710 0.045278 -0.075179 -0.042298 5.72231 0.86998 17.33672 0.012646 -0.094903 -0.095264 1.43296 9.00526 13.17710 0.045278 -0.075179 -0.042298 1.47879 7.71052 15.54084 -0.538602 0.117128 0.191916 6.14878 2.06487 13.91381 0.002710 0.037879 -0.009104 5.08402 2.76022 15.54084 -0.538602 0.117128 0.191916 2.54354 7.01516 13.91381 0.002710 0.037879 -0.009104 0.09846 7.18060 15.11645 -0.021322 -0.188291 -0.107901 0.32531 2.42770 14.64706 -0.449029 -0.074924 0.111558 3.70370 2.23031 15.11645 -0.021322 -0.188291 -0.107901 3.93055 7.37799 14.64706 -0.449029 -0.074924 0.111558 0.83790 1.16932 19.73717 0.103136 -0.016495 0.039510 0.75021 7.16285 22.54643 -0.020993 0.333123 -0.216312 4.44314 6.11962 19.73717 0.103136 -0.016495 0.039510 4.35544 2.21256 22.54643 -0.020993 0.333123 -0.216312 1.82070 9.83890 20.14165 0.139796 0.034184 0.049611 2.03901 7.98407 22.26707 -0.527329 0.168287 -0.312116 5.42593 4.88861 20.14165 0.139796 0.034184 0.049611 5.64425 3.03377 22.26707 -0.527329 0.168287 -0.312116 0.71656 4.74076 20.38117 0.063872 0.039860 -0.073407 1.10607 2.80550 22.38160 -0.060127 0.075998 0.107360 4.32180 -0.20953 20.38117 0.063872 0.039860 -0.073407 4.71130 7.75580 22.38160 -0.060127 0.075998 0.107360 1.63084 6.01436 20.11750 -0.011270 -0.078704 -0.053760 1.77059 1.77895 21.43002 -0.034972 -0.020283 -0.069036 5.23608 1.06406 20.11750 -0.011270 -0.078704 -0.053760 5.37583 6.72924 21.43002 -0.034972 -0.020283 -0.069036 2.39868 5.00911 23.62581 0.109905 0.090715 -0.059431 2.43381 2.82760 18.94308 -0.074129 0.024332 -0.046798 6.00392 0.05881 23.62581 0.109905 0.090715 -0.059431 6.03904 7.77789 18.94308 -0.074129 0.024332 -0.046798 0.34404 0.11066 23.53353 -0.138680 -0.000272 -0.065272 0.44336 7.78767 18.89574 0.105063 -0.076512 -0.104089 3.94928 5.06096 23.53353 -0.138680 -0.000272 -0.065272 4.04859 2.83737 18.89574 0.105063 -0.076512 -0.104089 ----------------------------------------------------------------------------------- total drift: -0.002199 -0.000603 0.005799 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9760260959 eV energy without entropy= -502.9407596992 energy(sigma->0) = -502.95839290 d Force = 0.5623738E-01[-0.247E-01, 0.137E+00] d Energy = 0.6016734E-01-0.393E-02 d Force = 0.1073272E+03[ 0.111E+03, 0.104E+03] d Ewald = 0.1073593E+03-0.321E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1731153E-01 (-0.5010498E+01) number of electron 319.9999996 magnetization augmentation part 24.2383470 magnetization free energy = -0.497904876309E+03 energy without entropy= -0.497871779589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8710913E-01 (-0.9765082E-01) number of electron 319.9999996 magnetization augmentation part 24.2505167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.497991985438E+03 energy without entropy= -0.497957791321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5843202E-02 (-0.1659224E-02) number of electron 319.9999996 magnetization augmentation part 24.2574920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 1.0185 1.4231 free energy = -0.497986142236E+03 energy without entropy= -0.497958036259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8407270E-01 (-0.3914460E-02) number of electron 319.9999996 magnetization augmentation part 24.0040835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 1.9250 0.9667 0.0671 free energy = -0.498070214939E+03 energy without entropy= -0.498020910372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8531436E-01 (-0.2123468E-01) number of electron 319.9999996 magnetization augmentation part 24.2473438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8613 2.0734 0.9281 0.3794 0.0642 free energy = -0.497984900584E+03 energy without entropy= -0.497955638744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4208444E-02 (-0.8769349E-02) number of electron 319.9999996 magnetization augmentation part 24.2597691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 2.4027 0.9154 0.9154 0.0647 0.1270 free energy = -0.497989109028E+03 energy without entropy= -0.497966177563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4996083E-02 (-0.1031134E-02) number of electron 319.9999996 magnetization augmentation part 24.2517772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 2.4970 1.0307 1.0307 0.8129 0.0646 0.1319 free energy = -0.497984112945E+03 energy without entropy= -0.497955370921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3062968E-03 (-0.8782465E-04) number of electron 319.9999996 magnetization augmentation part 24.2474256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 2.5257 1.2201 1.2201 0.8956 0.8956 0.0646 0.1318 free energy = -0.497983806648E+03 energy without entropy= -0.497952475570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1020796E-03 (-0.6184681E-04) number of electron 319.9999996 magnetization augmentation part 24.2448538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 2.6622 1.7190 1.0098 1.0098 1.0057 0.8612 0.0646 0.1319 free energy = -0.497983704568E+03 energy without entropy= -0.497951262899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1413834E-04 (-0.1830960E-04) number of electron 319.9999996 magnetization augmentation part 24.2408166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 2.6769 2.0015 1.0236 1.0236 0.9282 0.9117 0.9117 0.0646 0.1319 free energy = -0.497983690430E+03 energy without entropy= -0.497949474361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1065866E-05 (-0.1672429E-04) number of electron 319.9999996 magnetization augmentation part 24.2426007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.5400 2.1406 1.3617 1.3617 0.9293 0.9293 0.8478 0.7350 0.0646 0.1319 free energy = -0.497983689364E+03 energy without entropy= -0.497950171310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4221609E-05 (-0.5965683E-05) number of electron 319.9999996 magnetization augmentation part 24.2426007 magnetization free energy = -0.497983685143E+03 energy without entropy= -0.497950062138E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4216 2 -41.4215 3 -44.8122 4 -44.8122 5 -99.7778 6 -96.1224 7 -99.7778 8 -96.1224 9 -79.6669 10 -75.8466 11 -79.6669 12 -75.8469 13 -79.6042 14 -75.5423 15 -79.6042 16 -75.5419 17 -79.1472 18 -76.1812 19 -79.1471 20 -76.1812 21 -79.3976 22 -76.1226 23 -79.3976 24 -76.1223 25 -78.2656 26 -77.0415 27 -78.2656 28 -77.0415 29 -78.5537 30 -76.3716 31 -78.5537 32 -76.3715 33 -77.2780 34 -77.4083 35 -77.2781 36 -77.4082 37 -80.4451 38 -81.5599 39 -80.4451 40 -81.5599 41 -80.4154 42 -81.0344 43 -80.4155 44 -81.0344 45 -81.5965 46 -79.9136 47 -81.5965 48 -79.9136 49 -42.1974 50 -39.8000 51 -42.1974 52 -39.8000 53 -41.9759 54 -40.2517 55 -41.9758 56 -40.2517 57 -42.2043 58 -39.4924 59 -42.2044 60 -39.4925 61 -42.2487 62 -39.7588 63 -42.2487 64 -39.7588 65 -40.8373 66 -39.8664 67 -40.8373 68 -39.8663 69 -40.3154 70 -41.0951 71 -40.3155 72 -41.0950 73 -43.1950 74 -45.1159 75 -43.1950 76 -45.1159 77 -43.3501 78 -45.1743 79 -43.3501 80 -45.1743 81 -43.1571 82 -45.0583 83 -43.1571 84 -45.0583 85 -43.9403 86 -43.9779 87 -43.9403 88 -43.9779 89 -45.3646 90 -43.2700 91 -45.3646 92 -43.2700 93 -45.2357 94 -43.0853 95 -45.2357 96 -43.0853 E-fermi : -1.9840 XC(G=0): -4.3935 alpha+bet : -3.1374 Fermi energy: -1.9839648001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1662 2.00000 2 -28.1507 2.00000 3 -26.3117 2.00000 4 -26.2663 2.00000 5 -26.1167 2.00000 6 -26.0785 2.00000 7 -25.7043 2.00000 8 -25.6968 2.00000 9 -25.1223 2.00000 10 -25.0179 2.00000 11 -24.9350 2.00000 12 -24.9248 2.00000 13 -24.5497 2.00000 14 -24.5353 2.00000 15 -24.5187 2.00000 16 -24.5021 2.00000 17 -24.1013 2.00000 18 -24.0930 2.00000 19 -24.0062 2.00000 20 -23.9882 2.00000 21 -23.8171 2.00000 22 -23.7287 2.00000 23 -23.2608 2.00000 24 -23.2224 2.00000 25 -22.9959 2.00000 26 -22.9795 2.00000 27 -22.0839 2.00000 28 -22.0598 2.00000 29 -21.7849 2.00000 30 -21.7747 2.00000 31 -21.6120 2.00000 32 -21.5413 2.00000 33 -21.1279 2.00000 34 -21.0058 2.00000 35 -20.4089 2.00000 36 -20.3936 2.00000 37 -20.3639 2.00000 38 -20.3368 2.00000 39 -20.2105 2.00000 40 -20.0829 2.00000 41 -14.5948 2.00000 42 -14.1446 2.00000 43 -14.0054 2.00000 44 -13.9548 2.00000 45 -13.8852 2.00000 46 -13.8745 2.00000 47 -13.4615 2.00000 48 -13.4093 2.00000 49 -13.2738 2.00000 50 -13.0536 2.00000 51 -13.0189 2.00000 52 -12.7768 2.00000 53 -12.5885 2.00000 54 -12.4711 2.00000 55 -11.8183 2.00000 56 -11.6917 2.00000 57 -11.5229 2.00000 58 -11.4847 2.00000 59 -11.3562 2.00000 60 -11.3208 2.00000 61 -11.2278 2.00000 62 -11.2251 2.00000 63 -11.0035 2.00000 64 -10.9401 2.00000 65 -10.9362 2.00000 66 -10.7671 2.00000 67 -10.6939 2.00000 68 -10.6553 2.00000 69 -10.5100 2.00000 70 -10.4723 2.00000 71 -10.3120 2.00000 72 -10.2808 2.00000 73 -10.0824 2.00000 74 -10.0548 2.00000 75 -10.0157 2.00000 76 -9.8512 2.00000 77 -9.8198 2.00000 78 -9.7884 2.00000 79 -9.6116 2.00000 80 -9.5860 2.00000 81 -9.5467 2.00000 82 -9.5025 2.00000 83 -9.3944 2.00000 84 -9.3378 2.00000 85 -9.0767 2.00000 86 -8.6923 2.00000 87 -8.6668 2.00000 88 -8.5960 2.00000 89 -8.5935 2.00000 90 -8.5182 2.00000 91 -8.4253 2.00000 92 -8.2998 2.00000 93 -8.2944 2.00000 94 -8.1357 2.00000 95 -8.1079 2.00000 96 -8.1023 2.00000 97 -8.0744 2.00000 98 -7.9830 2.00000 99 -7.9293 2.00000 100 -7.9269 2.00000 101 -7.8498 2.00000 102 -7.8135 2.00000 103 -7.7972 2.00000 104 -7.7524 2.00000 105 -7.7379 2.00000 106 -7.6793 2.00000 107 -7.6003 2.00000 108 -7.5159 2.00000 109 -7.5094 2.00000 110 -7.4528 2.00000 111 -7.4385 2.00000 112 -7.3305 2.00000 113 -7.2699 2.00000 114 -7.0935 2.00000 115 -7.0816 2.00000 116 -6.9475 2.00000 117 -6.9316 2.00000 118 -6.8053 2.00000 119 -6.6886 2.00000 120 -6.6687 2.00000 121 -6.6146 2.00000 122 -6.6128 2.00000 123 -6.4258 2.00000 124 -6.4065 2.00000 125 -6.3105 2.00000 126 -6.0704 2.00000 127 -5.8967 2.00000 128 -5.8920 2.00000 129 -5.7914 2.00000 130 -5.7586 2.00000 131 -5.6989 2.00000 132 -5.6728 2.00000 133 -5.4723 2.00000 134 -5.3847 2.00000 135 -5.2226 2.00000 136 -5.2166 2.00000 137 -4.8741 2.00000 138 -4.8461 2.00000 139 -4.7444 2.00000 140 -4.5547 2.00000 141 -4.5285 2.00000 142 -4.4068 2.00000 143 -4.3909 2.00000 144 -4.3319 2.00000 145 -4.2226 2.00000 146 -4.1114 2.00000 147 -4.0023 2.00000 148 -3.9101 2.00000 149 -3.8730 2.00000 150 -3.8599 2.00000 151 -3.7704 2.00000 152 -3.7638 2.00000 153 -3.3223 2.00000 154 -3.2630 2.00000 155 -2.5155 2.00000 156 -2.4370 2.00000 157 -2.3419 2.00000 158 -2.2318 2.00000 159 -2.1769 2.00000 160 -2.0409 1.89245 161 -2.0065 1.47525 162 -1.0600 0.00000 163 -0.7338 0.00000 164 -0.2285 0.00000 165 0.5384 0.00000 166 0.7177 0.00000 167 0.7782 0.00000 168 1.1462 0.00000 169 1.3962 0.00000 170 1.5404 0.00000 171 1.7718 0.00000 172 1.9048 0.00000 173 2.1724 0.00000 174 2.1913 0.00000 175 2.3769 0.00000 176 2.4278 0.00000 177 2.6638 0.00000 178 2.7627 0.00000 179 2.7659 0.00000 180 2.8290 0.00000 181 2.8967 0.00000 182 3.0552 0.00000 183 3.1163 0.00000 184 3.2599 0.00000 185 3.2773 0.00000 186 3.5134 0.00000 187 3.6104 0.00000 188 3.6283 0.00000 189 3.7463 0.00000 190 3.7553 0.00000 191 3.7905 0.00000 192 3.8589 0.00000 193 4.0333 0.00000 194 4.0851 0.00000 195 4.1116 0.00000 196 4.1841 0.00000 197 4.1942 0.00000 198 4.3025 0.00000 199 4.3355 0.00000 200 4.4030 0.00000 201 4.4801 0.00000 202 4.5770 0.00000 203 4.6149 0.00000 204 4.7681 0.00000 205 4.8261 0.00000 206 4.9089 0.00000 207 4.9550 0.00000 208 4.9707 0.00000 209 5.0825 0.00000 210 5.1792 0.00000 211 5.2072 0.00000 212 5.3052 0.00000 213 5.3478 0.00000 214 5.4277 0.00000 215 5.4331 0.00000 216 5.5327 0.00000 217 5.5859 0.00000 218 5.6192 0.00000 219 5.6434 0.00000 220 5.7038 0.00000 221 5.7318 0.00000 222 5.8499 0.00000 223 5.9305 0.00000 224 5.9627 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1599 2.00000 2 -28.1521 2.00000 3 -26.3005 2.00000 4 -26.2779 2.00000 5 -26.1059 2.00000 6 -26.0869 2.00000 7 -25.7045 2.00000 8 -25.7008 2.00000 9 -25.0831 2.00000 10 -25.0156 2.00000 11 -24.9750 2.00000 12 -24.9598 2.00000 13 -24.5949 2.00000 14 -24.5901 2.00000 15 -24.5140 2.00000 16 -24.5057 2.00000 17 -24.0862 2.00000 18 -24.0799 2.00000 19 -23.9524 2.00000 20 -23.9261 2.00000 21 -23.7940 2.00000 22 -23.7379 2.00000 23 -23.2604 2.00000 24 -23.2413 2.00000 25 -22.9855 2.00000 26 -22.9767 2.00000 27 -22.0776 2.00000 28 -22.0648 2.00000 29 -21.8048 2.00000 30 -21.7978 2.00000 31 -21.5753 2.00000 32 -21.5395 2.00000 33 -21.0953 2.00000 34 -21.0368 2.00000 35 -20.4102 2.00000 36 -20.3996 2.00000 37 -20.3594 2.00000 38 -20.3487 2.00000 39 -20.1707 2.00000 40 -20.1077 2.00000 41 -14.6069 2.00000 42 -14.4322 2.00000 43 -13.9920 2.00000 44 -13.9675 2.00000 45 -13.8638 2.00000 46 -13.8592 2.00000 47 -13.4437 2.00000 48 -13.4348 2.00000 49 -13.2332 2.00000 50 -13.1179 2.00000 51 -12.9582 2.00000 52 -12.8459 2.00000 53 -12.5979 2.00000 54 -12.2939 2.00000 55 -11.8579 2.00000 56 -11.7995 2.00000 57 -11.4681 2.00000 58 -11.4272 2.00000 59 -11.3167 2.00000 60 -11.1464 2.00000 61 -11.1109 2.00000 62 -11.0859 2.00000 63 -10.9515 2.00000 64 -10.9014 2.00000 65 -10.8518 2.00000 66 -10.8098 2.00000 67 -10.7550 2.00000 68 -10.7462 2.00000 69 -10.5313 2.00000 70 -10.4743 2.00000 71 -10.3610 2.00000 72 -10.3369 2.00000 73 -10.0531 2.00000 74 -10.0008 2.00000 75 -9.9809 2.00000 76 -9.8865 2.00000 77 -9.7771 2.00000 78 -9.7324 2.00000 79 -9.7021 2.00000 80 -9.6374 2.00000 81 -9.4911 2.00000 82 -9.4531 2.00000 83 -9.3898 2.00000 84 -9.3365 2.00000 85 -9.0557 2.00000 86 -8.7842 2.00000 87 -8.6680 2.00000 88 -8.6101 2.00000 89 -8.5891 2.00000 90 -8.5471 2.00000 91 -8.4642 2.00000 92 -8.3436 2.00000 93 -8.2246 2.00000 94 -8.2219 2.00000 95 -8.1210 2.00000 96 -8.0962 2.00000 97 -8.0746 2.00000 98 -8.0664 2.00000 99 -7.9675 2.00000 100 -7.9256 2.00000 101 -7.8401 2.00000 102 -7.8105 2.00000 103 -7.7941 2.00000 104 -7.7644 2.00000 105 -7.6856 2.00000 106 -7.6645 2.00000 107 -7.5913 2.00000 108 -7.5640 2.00000 109 -7.4722 2.00000 110 -7.4534 2.00000 111 -7.4052 2.00000 112 -7.3351 2.00000 113 -7.3337 2.00000 114 -7.2109 2.00000 115 -6.9953 2.00000 116 -6.9525 2.00000 117 -6.8993 2.00000 118 -6.8304 2.00000 119 -6.7251 2.00000 120 -6.6873 2.00000 121 -6.6150 2.00000 122 -6.5875 2.00000 123 -6.3925 2.00000 124 -6.3747 2.00000 125 -6.2091 2.00000 126 -6.0862 2.00000 127 -6.0062 2.00000 128 -5.9881 2.00000 129 -5.8266 2.00000 130 -5.8258 2.00000 131 -5.6996 2.00000 132 -5.6794 2.00000 133 -5.4539 2.00000 134 -5.4001 2.00000 135 -5.1969 2.00000 136 -5.1955 2.00000 137 -4.9140 2.00000 138 -4.8842 2.00000 139 -4.7328 2.00000 140 -4.6746 2.00000 141 -4.4750 2.00000 142 -4.4139 2.00000 143 -4.3314 2.00000 144 -4.3032 2.00000 145 -4.2136 2.00000 146 -4.1565 2.00000 147 -3.9805 2.00000 148 -3.9418 2.00000 149 -3.8564 2.00000 150 -3.8539 2.00000 151 -3.7754 2.00000 152 -3.7710 2.00000 153 -3.3063 2.00000 154 -3.2746 2.00000 155 -2.4908 2.00000 156 -2.4529 2.00000 157 -2.2119 2.00000 158 -2.1857 2.00000 159 -2.0386 1.87779 160 -2.0207 1.70151 161 -1.9439 0.25754 162 -1.0642 0.00000 163 -0.6056 0.00000 164 -0.1271 0.00000 165 -0.0695 0.00000 166 0.5341 0.00000 167 0.6255 0.00000 168 1.1570 0.00000 169 1.3108 0.00000 170 1.6533 0.00000 171 1.9239 0.00000 172 1.9268 0.00000 173 2.2371 0.00000 174 2.3589 0.00000 175 2.4776 0.00000 176 2.6022 0.00000 177 2.6136 0.00000 178 2.7677 0.00000 179 2.9047 0.00000 180 2.9595 0.00000 181 3.0762 0.00000 182 3.1748 0.00000 183 3.2416 0.00000 184 3.3534 0.00000 185 3.3793 0.00000 186 3.4237 0.00000 187 3.4563 0.00000 188 3.5775 0.00000 189 3.6123 0.00000 190 3.6744 0.00000 191 3.7830 0.00000 192 3.8064 0.00000 193 3.9308 0.00000 194 3.9875 0.00000 195 4.0771 0.00000 196 4.1640 0.00000 197 4.1693 0.00000 198 4.3205 0.00000 199 4.4761 0.00000 200 4.5020 0.00000 201 4.5943 0.00000 202 4.6760 0.00000 203 4.7127 0.00000 204 4.7160 0.00000 205 4.8204 0.00000 206 4.8301 0.00000 207 4.9334 0.00000 208 4.9750 0.00000 209 5.0636 0.00000 210 5.1615 0.00000 211 5.1699 0.00000 212 5.2666 0.00000 213 5.3206 0.00000 214 5.3626 0.00000 215 5.3916 0.00000 216 5.5079 0.00000 217 5.5221 0.00000 218 5.5480 0.00000 219 5.5976 0.00000 220 5.6784 0.00000 221 5.7437 0.00000 222 5.7604 0.00000 223 5.8389 0.00000 224 5.8896 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1585 2.00000 2 -28.1585 2.00000 3 -26.2913 2.00000 4 -26.2913 2.00000 5 -26.0955 2.00000 6 -26.0954 2.00000 7 -25.7007 2.00000 8 -25.7007 2.00000 9 -25.0732 2.00000 10 -25.0732 2.00000 11 -24.9267 2.00000 12 -24.9267 2.00000 13 -24.5435 2.00000 14 -24.5435 2.00000 15 -24.5105 2.00000 16 -24.5103 2.00000 17 -24.0903 2.00000 18 -24.0903 2.00000 19 -24.0132 2.00000 20 -24.0132 2.00000 21 -23.7606 2.00000 22 -23.7606 2.00000 23 -23.2427 2.00000 24 -23.2427 2.00000 25 -22.9885 2.00000 26 -22.9885 2.00000 27 -22.0729 2.00000 28 -22.0728 2.00000 29 -21.7797 2.00000 30 -21.7796 2.00000 31 -21.5752 2.00000 32 -21.5752 2.00000 33 -21.0727 2.00000 34 -21.0726 2.00000 35 -20.3994 2.00000 36 -20.3993 2.00000 37 -20.3497 2.00000 38 -20.3495 2.00000 39 -20.1441 2.00000 40 -20.1440 2.00000 41 -14.4172 2.00000 42 -14.4172 2.00000 43 -13.9813 2.00000 44 -13.9813 2.00000 45 -13.8732 2.00000 46 -13.8732 2.00000 47 -13.4000 2.00000 48 -13.4000 2.00000 49 -13.1109 2.00000 50 -13.1109 2.00000 51 -12.8615 2.00000 52 -12.8615 2.00000 53 -12.6725 2.00000 54 -12.6725 2.00000 55 -11.6210 2.00000 56 -11.6210 2.00000 57 -11.5228 2.00000 58 -11.5228 2.00000 59 -11.4262 2.00000 60 -11.4262 2.00000 61 -11.2114 2.00000 62 -11.2114 2.00000 63 -10.8457 2.00000 64 -10.8456 2.00000 65 -10.8062 2.00000 66 -10.8061 2.00000 67 -10.7402 2.00000 68 -10.7402 2.00000 69 -10.5646 2.00000 70 -10.5645 2.00000 71 -10.4158 2.00000 72 -10.4158 2.00000 73 -10.0649 2.00000 74 -10.0648 2.00000 75 -9.8760 2.00000 76 -9.8760 2.00000 77 -9.7210 2.00000 78 -9.7210 2.00000 79 -9.6208 2.00000 80 -9.6208 2.00000 81 -9.5343 2.00000 82 -9.5343 2.00000 83 -9.3948 2.00000 84 -9.3947 2.00000 85 -8.9133 2.00000 86 -8.9133 2.00000 87 -8.6290 2.00000 88 -8.6290 2.00000 89 -8.5264 2.00000 90 -8.5264 2.00000 91 -8.3380 2.00000 92 -8.3380 2.00000 93 -8.2098 2.00000 94 -8.2098 2.00000 95 -8.0996 2.00000 96 -8.0996 2.00000 97 -8.0182 2.00000 98 -8.0182 2.00000 99 -8.0031 2.00000 100 -8.0031 2.00000 101 -7.7782 2.00000 102 -7.7782 2.00000 103 -7.7625 2.00000 104 -7.7625 2.00000 105 -7.6465 2.00000 106 -7.6464 2.00000 107 -7.5558 2.00000 108 -7.5557 2.00000 109 -7.4906 2.00000 110 -7.4906 2.00000 111 -7.4353 2.00000 112 -7.4352 2.00000 113 -7.2190 2.00000 114 -7.2190 2.00000 115 -7.0457 2.00000 116 -7.0456 2.00000 117 -6.8782 2.00000 118 -6.8782 2.00000 119 -6.6658 2.00000 120 -6.6657 2.00000 121 -6.6210 2.00000 122 -6.6210 2.00000 123 -6.3924 2.00000 124 -6.3924 2.00000 125 -6.1485 2.00000 126 -6.1484 2.00000 127 -5.9243 2.00000 128 -5.9243 2.00000 129 -5.7670 2.00000 130 -5.7670 2.00000 131 -5.6861 2.00000 132 -5.6861 2.00000 133 -5.4307 2.00000 134 -5.4307 2.00000 135 -5.2250 2.00000 136 -5.2249 2.00000 137 -4.8632 2.00000 138 -4.8632 2.00000 139 -4.6084 2.00000 140 -4.6083 2.00000 141 -4.4676 2.00000 142 -4.4676 2.00000 143 -4.3728 2.00000 144 -4.3727 2.00000 145 -4.1970 2.00000 146 -4.1969 2.00000 147 -3.9540 2.00000 148 -3.9539 2.00000 149 -3.8515 2.00000 150 -3.8513 2.00000 151 -3.7783 2.00000 152 -3.7782 2.00000 153 -3.2921 2.00000 154 -3.2921 2.00000 155 -2.4725 2.00000 156 -2.4724 2.00000 157 -2.2034 2.00000 158 -2.2032 2.00000 159 -2.0268 1.77481 160 -2.0266 1.77263 161 -1.9267 0.10553 162 -1.9267 0.10552 163 -0.0983 0.00000 164 -0.0983 0.00000 165 0.6047 0.00000 166 0.6047 0.00000 167 0.9967 0.00000 168 0.9967 0.00000 169 1.2865 0.00000 170 1.2865 0.00000 171 1.5443 0.00000 172 1.5443 0.00000 173 2.3591 0.00000 174 2.3591 0.00000 175 2.4468 0.00000 176 2.4468 0.00000 177 2.8003 0.00000 178 2.8003 0.00000 179 2.9217 0.00000 180 2.9217 0.00000 181 3.0254 0.00000 182 3.0254 0.00000 183 3.1145 0.00000 184 3.1145 0.00000 185 3.4160 0.00000 186 3.4160 0.00000 187 3.5754 0.00000 188 3.5754 0.00000 189 3.7812 0.00000 190 3.7813 0.00000 191 3.8554 0.00000 192 3.8554 0.00000 193 4.0223 0.00000 194 4.0223 0.00000 195 4.1477 0.00000 196 4.1477 0.00000 197 4.2902 0.00000 198 4.2902 0.00000 199 4.3411 0.00000 200 4.3411 0.00000 201 4.5108 0.00000 202 4.5108 0.00000 203 4.6931 0.00000 204 4.6932 0.00000 205 4.8240 0.00000 206 4.8240 0.00000 207 4.9240 0.00000 208 4.9240 0.00000 209 5.0964 0.00000 210 5.0964 0.00000 211 5.2683 0.00000 212 5.2683 0.00000 213 5.3183 0.00000 214 5.3183 0.00000 215 5.4022 0.00000 216 5.4022 0.00000 217 5.4512 0.00000 218 5.4512 0.00000 219 5.6309 0.00000 220 5.6309 0.00000 221 5.7736 0.00000 222 5.7736 0.00000 223 5.8086 0.00000 224 5.8086 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.1581 2.00000 2 -28.1538 2.00000 3 -26.2989 2.00000 4 -26.2791 2.00000 5 -26.1112 2.00000 6 -26.0822 2.00000 7 -25.7035 2.00000 8 -25.7024 2.00000 9 -25.0801 2.00000 10 -25.0376 2.00000 11 -24.9601 2.00000 12 -24.9476 2.00000 13 -24.6130 2.00000 14 -24.5791 2.00000 15 -24.5104 2.00000 16 -24.5093 2.00000 17 -24.0860 2.00000 18 -24.0787 2.00000 19 -23.9702 2.00000 20 -23.9199 2.00000 21 -23.7697 2.00000 22 -23.7518 2.00000 23 -23.2605 2.00000 24 -23.2415 2.00000 25 -22.9881 2.00000 26 -22.9744 2.00000 27 -22.0734 2.00000 28 -22.0699 2.00000 29 -21.8098 2.00000 30 -21.7956 2.00000 31 -21.5669 2.00000 32 -21.5399 2.00000 33 -21.1113 2.00000 34 -21.0246 2.00000 35 -20.4074 2.00000 36 -20.4023 2.00000 37 -20.3605 2.00000 38 -20.3481 2.00000 39 -20.1762 2.00000 40 -20.1023 2.00000 41 -14.6132 2.00000 42 -14.4295 2.00000 43 -13.9983 2.00000 44 -13.9635 2.00000 45 -13.8624 2.00000 46 -13.8617 2.00000 47 -13.4625 2.00000 48 -13.4004 2.00000 49 -13.1962 2.00000 50 -13.1130 2.00000 51 -12.9460 2.00000 52 -12.9078 2.00000 53 -12.5886 2.00000 54 -12.3844 2.00000 55 -11.7384 2.00000 56 -11.6605 2.00000 57 -11.4724 2.00000 58 -11.4516 2.00000 59 -11.3996 2.00000 60 -11.3651 2.00000 61 -11.1703 2.00000 62 -11.0287 2.00000 63 -10.8902 2.00000 64 -10.8817 2.00000 65 -10.8221 2.00000 66 -10.8185 2.00000 67 -10.7262 2.00000 68 -10.6641 2.00000 69 -10.5458 2.00000 70 -10.4397 2.00000 71 -10.4300 2.00000 72 -10.3861 2.00000 73 -10.0220 2.00000 74 -9.9811 2.00000 75 -9.9661 2.00000 76 -9.9155 2.00000 77 -9.7453 2.00000 78 -9.6973 2.00000 79 -9.6547 2.00000 80 -9.5940 2.00000 81 -9.5426 2.00000 82 -9.5214 2.00000 83 -9.3758 2.00000 84 -9.3581 2.00000 85 -9.0552 2.00000 86 -8.9452 2.00000 87 -8.6585 2.00000 88 -8.6034 2.00000 89 -8.5562 2.00000 90 -8.5189 2.00000 91 -8.4382 2.00000 92 -8.3636 2.00000 93 -8.2607 2.00000 94 -8.1699 2.00000 95 -8.1335 2.00000 96 -8.0809 2.00000 97 -8.0623 2.00000 98 -8.0356 2.00000 99 -7.9799 2.00000 100 -7.9398 2.00000 101 -7.8651 2.00000 102 -7.8386 2.00000 103 -7.7393 2.00000 104 -7.7322 2.00000 105 -7.6326 2.00000 106 -7.5938 2.00000 107 -7.5751 2.00000 108 -7.5155 2.00000 109 -7.4694 2.00000 110 -7.4604 2.00000 111 -7.4110 2.00000 112 -7.3998 2.00000 113 -7.2935 2.00000 114 -7.2694 2.00000 115 -7.1606 2.00000 116 -6.9906 2.00000 117 -6.8754 2.00000 118 -6.8566 2.00000 119 -6.7400 2.00000 120 -6.6803 2.00000 121 -6.6255 2.00000 122 -6.5461 2.00000 123 -6.3543 2.00000 124 -6.3075 2.00000 125 -6.2012 2.00000 126 -6.1266 2.00000 127 -6.0104 2.00000 128 -6.0021 2.00000 129 -5.8323 2.00000 130 -5.8217 2.00000 131 -5.6997 2.00000 132 -5.6823 2.00000 133 -5.4696 2.00000 134 -5.3724 2.00000 135 -5.2119 2.00000 136 -5.1784 2.00000 137 -4.9339 2.00000 138 -4.8492 2.00000 139 -4.7398 2.00000 140 -4.6495 2.00000 141 -4.4543 2.00000 142 -4.4528 2.00000 143 -4.3286 2.00000 144 -4.3257 2.00000 145 -4.2044 2.00000 146 -4.1639 2.00000 147 -3.9596 2.00000 148 -3.9515 2.00000 149 -3.8734 2.00000 150 -3.8414 2.00000 151 -3.7800 2.00000 152 -3.7758 2.00000 153 -3.3083 2.00000 154 -3.2682 2.00000 155 -2.4963 2.00000 156 -2.4551 2.00000 157 -2.2036 2.00000 158 -2.1842 2.00000 159 -2.0359 1.85842 160 -2.0239 1.74164 161 -1.6022 0.00000 162 -1.5472 0.00000 163 -0.6204 0.00000 164 -0.4368 0.00000 165 0.3467 0.00000 166 0.5003 0.00000 167 1.0946 0.00000 168 1.1152 0.00000 169 1.5485 0.00000 170 1.5746 0.00000 171 1.7180 0.00000 172 1.7993 0.00000 173 2.1947 0.00000 174 2.2418 0.00000 175 2.5101 0.00000 176 2.5195 0.00000 177 2.6763 0.00000 178 2.7707 0.00000 179 2.7738 0.00000 180 2.8462 0.00000 181 3.1111 0.00000 182 3.1360 0.00000 183 3.1813 0.00000 184 3.2878 0.00000 185 3.3938 0.00000 186 3.4099 0.00000 187 3.5111 0.00000 188 3.5518 0.00000 189 3.7034 0.00000 190 3.7307 0.00000 191 3.7879 0.00000 192 3.9161 0.00000 193 3.9826 0.00000 194 3.9904 0.00000 195 4.1679 0.00000 196 4.2026 0.00000 197 4.2715 0.00000 198 4.2906 0.00000 199 4.3990 0.00000 200 4.4135 0.00000 201 4.5107 0.00000 202 4.6453 0.00000 203 4.7324 0.00000 204 4.7433 0.00000 205 4.8198 0.00000 206 4.8671 0.00000 207 4.9270 0.00000 208 4.9645 0.00000 209 4.9892 0.00000 210 5.1471 0.00000 211 5.1894 0.00000 212 5.1920 0.00000 213 5.2596 0.00000 214 5.3167 0.00000 215 5.4325 0.00000 216 5.4393 0.00000 217 5.5297 0.00000 218 5.5828 0.00000 219 5.6275 0.00000 220 5.6488 0.00000 221 5.7131 0.00000 222 5.7456 0.00000 223 5.8066 0.00000 224 5.8698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 0.000 0.003 -0.001 0.000 0.007 -0.003 9.677 30.934 0.000 0.013 -0.006 0.000 0.026 -0.011 0.000 0.000 6.923 0.001 -0.000 10.353 0.001 -0.000 0.003 0.013 0.001 6.923 0.001 0.001 10.354 0.002 -0.001 -0.006 -0.000 0.001 6.922 -0.000 0.002 10.351 0.000 0.000 10.353 0.001 -0.000 14.566 0.002 -0.000 0.007 0.026 0.001 10.354 0.002 0.002 14.568 0.004 -0.003 -0.011 -0.000 0.002 10.351 -0.000 0.004 14.563 -0.000 -0.000 -0.003 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.009 0.001 -0.000 0.010 0.002 0.001 0.004 0.000 -0.004 0.009 0.000 -0.004 0.011 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.005 -0.037 0.011 -0.001 0.005 -0.002 0.004 0.005 -0.006 -0.023 0.015 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.000 0.096 0.001 0.002 -0.010 -0.000 -0.000 -0.000 -0.002 -0.000 -0.001 -0.011 -0.037 0.001 0.001 0.100 -0.013 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.008 -0.009 0.011 -0.001 0.002 -0.013 0.113 -0.000 0.002 -0.012 -0.007 -0.001 0.004 -0.019 0.002 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.004 -0.000 -0.000 -0.002 -0.007 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.005 -0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.000 0.003 0.004 0.000 -0.000 -0.000 0.002 0.002 0.018 -0.013 0.009 -0.023 0.001 -0.001 0.008 -0.019 0.000 -0.001 0.002 0.009 0.003 -0.013 0.043 -0.006 0.015 -0.001 -0.011 -0.009 0.002 0.001 0.001 -0.000 0.011 0.011 0.009 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289672 Edisp (eV): -5.05725 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78288.18820 77932.53055-84641.43910 -103.84393 669.59790 131.55424 Hartree 82917.07154 83036.84870-77100.37427 -84.46637 375.08015 145.25251 E(xc) -1467.29951 -1470.31208 -1471.89659 -0.27980 1.65036 0.06394 Local ************************157394.05305 190.65763 -983.80816 -294.01040 n-local -842.66694 -842.06118 -849.09815 0.72143 2.72060 -0.71869 augment 201.99185 214.24231 218.79128 -0.20465 -3.97520 1.27424 Kinetic 5991.56001 6164.50539 6239.00827 -3.11915 -59.10124 17.95401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.43496 -6.78730 -6.01815 -0.01053 0.27513 0.01370 ------------------------------------------------------------------------------------- Total -2.24317 -3.38579 -4.23501 -0.54538 2.43954 1.38353 in kB -1.93631 -2.92262 -3.65567 -0.47077 2.10582 1.19427 external pressure = -2.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.558E+01 -.336E-01 0.140E+03 -.504E+01 0.791E-01 -.142E+03 -.413E+00 -.196E+00 0.128E+01 0.146E-03 -.109E-02 -.848E-03 0.558E+01 -.357E-01 0.140E+03 -.504E+01 0.791E-01 -.142E+03 -.413E+00 -.196E+00 0.128E+01 -.247E-03 0.941E-03 -.534E-03 0.505E+00 -.142E+01 -.273E+03 -.861E+00 0.158E+01 0.271E+03 0.299E+00 -.323E+00 0.210E+01 -.823E-04 -.567E-05 -.396E-02 0.505E+00 -.142E+01 -.273E+03 -.861E+00 0.158E+01 0.271E+03 0.299E+00 -.323E+00 0.210E+01 -.868E-04 0.421E-04 -.394E-02 0.845E+01 -.163E+02 -.271E+03 -.960E+01 0.179E+02 0.267E+03 0.931E+00 -.155E+01 0.442E+01 0.111E-03 -.260E-03 -.597E-02 0.752E+01 0.124E+02 0.997E+03 -.872E+01 -.139E+02 -.100E+04 0.101E+01 0.141E+01 0.583E+01 -.334E-04 -.918E-03 -.486E-03 0.845E+01 -.163E+02 -.271E+03 -.960E+01 0.179E+02 0.267E+03 0.931E+00 -.155E+01 0.442E+01 0.212E-03 0.155E-03 -.542E-02 0.752E+01 0.124E+02 0.997E+03 -.872E+01 -.139E+02 -.100E+04 0.101E+01 0.141E+01 0.583E+01 0.692E-03 0.685E-03 -.122E-01 -.171E+03 0.108E+03 -.294E+03 0.203E+03 -.128E+03 0.294E+03 -.331E+02 0.204E+02 -.114E-01 0.398E-03 -.893E-05 -.525E-02 0.197E+03 -.180E+03 0.111E+04 -.226E+03 0.212E+03 -.112E+04 0.291E+02 -.327E+02 0.142E+02 0.728E-02 -.987E-02 -.312E-02 -.171E+03 0.108E+03 -.294E+03 0.203E+03 -.128E+03 0.294E+03 -.331E+02 0.204E+02 -.114E-01 0.435E-03 -.269E-04 -.582E-02 0.197E+03 -.180E+03 0.111E+04 -.226E+03 0.212E+03 -.112E+04 0.291E+02 -.327E+02 0.142E+02 -.794E-03 0.355E-02 -.232E-02 0.157E+02 -.105E+03 -.760E+03 -.191E+02 0.121E+03 0.793E+03 0.351E+01 -.154E+02 -.328E+02 0.165E-03 0.113E-02 -.105E-01 -.384E+01 0.205E+03 0.128E+04 0.486E+01 -.240E+03 -.132E+04 -.102E+01 0.352E+02 0.398E+02 0.109E-02 -.336E-02 -.170E-02 0.157E+02 -.105E+03 -.760E+03 -.191E+02 0.121E+03 0.793E+03 0.351E+01 -.154E+02 -.328E+02 0.200E-03 0.142E-02 -.103E-01 -.384E+01 0.205E+03 0.128E+04 0.486E+01 -.240E+03 -.132E+04 -.102E+01 0.352E+02 0.398E+02 0.891E-03 0.969E-02 0.518E-02 -.185E+02 -.156E+03 0.162E+03 0.226E+02 0.184E+03 -.203E+03 -.408E+01 -.287E+02 0.403E+02 0.695E-03 -.776E-03 -.373E-02 0.621E+02 0.120E+03 0.552E+03 -.694E+02 -.135E+03 -.523E+03 0.745E+01 0.157E+02 -.296E+02 -.287E-03 -.236E-02 -.101E-02 -.185E+02 -.156E+03 0.162E+03 0.226E+02 0.184E+03 -.203E+03 -.408E+01 -.287E+02 0.403E+02 0.923E-03 0.644E-03 -.333E-02 0.621E+02 0.120E+03 0.552E+03 -.694E+02 -.135E+03 -.523E+03 0.745E+01 0.157E+02 -.296E+02 0.310E-02 0.658E-02 -.137E-01 0.188E+03 0.129E+03 -.252E+03 -.222E+03 -.156E+03 0.248E+03 0.347E+02 0.261E+02 0.354E+01 -.270E-03 0.277E-03 -.589E-02 -.258E+03 -.812E+02 0.994E+03 0.295E+03 0.977E+02 -.996E+03 -.370E+02 -.166E+02 0.181E+01 0.223E-02 0.153E-02 -.226E-02 0.188E+03 0.129E+03 -.252E+03 -.222E+03 -.156E+03 0.248E+03 0.347E+02 0.261E+02 0.354E+01 -.119E-03 0.303E-03 -.508E-02 -.258E+03 -.811E+02 0.994E+03 0.295E+03 0.977E+02 -.996E+03 -.370E+02 -.166E+02 0.181E+01 -.754E-02 -.493E-02 -.646E-02 -.191E+02 -.268E+02 0.219E+03 0.490E+01 0.369E+02 -.255E+03 0.141E+02 -.102E+02 0.370E+02 -.130E-03 -.183E-02 -.819E-03 0.264E+02 0.310E+02 0.584E+03 -.174E+02 -.409E+02 -.555E+03 -.911E+01 0.973E+01 -.286E+02 0.308E-02 -.454E-02 -.511E-02 -.191E+02 -.268E+02 0.219E+03 0.490E+01 0.369E+02 -.255E+03 0.141E+02 -.102E+02 0.370E+02 0.570E-03 0.496E-03 -.207E-02 0.264E+02 0.310E+02 0.584E+03 -.174E+02 -.409E+02 -.555E+03 -.911E+01 0.973E+01 -.286E+02 -.178E-02 0.518E-02 -.302E-02 -.377E+02 0.421E+02 0.597E+02 0.733E+02 -.576E+02 -.661E+02 -.357E+02 0.155E+02 0.655E+01 -.821E-04 0.941E-03 -.127E-02 0.447E+02 -.540E+02 0.761E+03 -.686E+02 0.623E+02 -.749E+03 0.237E+02 -.820E+01 -.120E+02 0.265E-02 0.560E-02 -.323E-02 -.377E+02 0.421E+02 0.597E+02 0.733E+02 -.576E+02 -.661E+02 -.357E+02 0.155E+02 0.655E+01 0.446E-03 -.114E-02 -.105E-02 0.447E+02 -.540E+02 0.761E+03 -.686E+02 0.623E+02 -.749E+03 0.237E+02 -.820E+01 -.120E+02 -.107E-02 -.744E-02 -.352E-02 0.457E+02 -.161E+02 0.201E+03 -.626E+02 0.335E+02 -.172E+03 0.171E+02 -.172E+02 -.292E+02 -.161E-02 -.119E-02 -.464E-02 -.388E+02 -.494E+01 0.497E+03 0.231E+02 -.810E+01 -.471E+03 0.158E+02 0.130E+02 -.263E+02 0.508E-03 -.729E-03 0.119E-03 0.457E+02 -.161E+02 0.201E+03 -.626E+02 0.335E+02 -.172E+03 0.171E+02 -.172E+02 -.292E+02 -.166E-02 0.577E-03 0.825E-03 -.388E+02 -.494E+01 0.497E+03 0.231E+02 -.810E+01 -.471E+03 0.158E+02 0.130E+02 -.263E+02 -.299E-02 0.601E-03 -.520E-02 0.132E+02 0.149E+02 -.755E+03 -.241E+02 -.131E+02 0.781E+03 0.109E+02 -.205E+01 -.269E+02 0.203E-03 -.556E-03 -.111E-01 -.291E+02 -.884E+01 -.103E+04 0.774E+01 0.417E+02 0.103E+04 0.217E+02 -.332E+02 0.176E+01 -.220E-02 0.334E-03 -.136E-01 0.132E+02 0.149E+02 -.755E+03 -.241E+02 -.131E+02 0.781E+03 0.109E+02 -.205E+01 -.269E+02 0.219E-03 -.366E-03 -.112E-01 -.291E+02 -.884E+01 -.103E+04 0.774E+01 0.417E+02 0.103E+04 0.217E+02 -.332E+02 0.176E+01 -.220E-02 0.367E-03 -.135E-01 0.357E+01 -.210E+02 -.812E+03 0.798E+01 0.157E+02 0.843E+03 -.117E+02 0.528E+01 -.310E+02 -.538E-03 -.104E-02 -.114E-01 -.190E+02 0.216E+01 -.103E+04 0.545E+02 0.102E+02 0.104E+04 -.354E+02 -.122E+02 -.594E+01 0.787E-03 -.609E-03 -.120E-01 0.357E+01 -.210E+02 -.812E+03 0.798E+01 0.157E+02 0.843E+03 -.117E+02 0.528E+01 -.310E+02 -.509E-03 -.119E-02 -.113E-01 -.190E+02 0.216E+01 -.103E+04 0.545E+02 0.102E+02 0.104E+04 -.354E+02 -.122E+02 -.594E+01 0.801E-03 -.633E-03 -.121E-01 0.162E+02 -.660E+02 -.106E+04 -.190E+02 0.917E+02 0.103E+04 0.282E+01 -.258E+02 0.354E+02 0.455E-03 -.901E-03 -.956E-02 -.103E+02 0.396E+01 -.493E+03 0.118E+02 -.247E+01 0.522E+03 -.148E+01 -.137E+01 -.292E+02 -.108E-03 -.475E-03 -.809E-02 0.162E+02 -.660E+02 -.106E+04 -.190E+02 0.917E+02 0.103E+04 0.282E+01 -.258E+02 0.354E+02 0.456E-03 -.929E-03 -.955E-02 -.103E+02 0.396E+01 -.493E+03 0.118E+02 -.247E+01 0.522E+03 -.148E+01 -.137E+01 -.292E+02 -.627E-04 -.660E-03 -.852E-02 0.359E+01 -.262E+02 -.481E+02 -.530E+01 0.301E+02 0.550E+02 0.176E+01 -.387E+01 -.693E+01 -.550E-04 -.311E-04 -.145E-03 0.140E+01 0.174E+02 0.181E+03 0.749E+00 -.204E+02 -.187E+03 -.211E+01 0.300E+01 0.571E+01 0.125E-02 -.137E-02 -.153E-02 0.359E+01 -.262E+02 -.481E+02 -.530E+01 0.301E+02 0.550E+02 0.176E+01 -.387E+01 -.693E+01 -.101E-04 0.136E-03 -.330E-03 0.140E+01 0.174E+02 0.181E+03 0.749E+00 -.204E+02 -.187E+03 -.211E+01 0.300E+01 0.571E+01 -.603E-03 0.102E-02 -.372E-03 -.521E+02 0.356E+02 0.185E+02 0.582E+02 -.409E+02 -.172E+02 -.608E+01 0.532E+01 -.129E+01 0.409E-05 -.285E-03 -.140E-03 0.449E+02 -.200E+02 0.123E+03 -.505E+02 0.248E+02 -.125E+03 0.558E+01 -.461E+01 0.163E+01 0.276E-03 -.861E-03 -.346E-03 -.521E+02 0.356E+02 0.185E+02 0.582E+02 -.409E+02 -.172E+02 -.608E+01 0.532E+01 -.129E+01 0.141E-03 0.153E-03 -.252E-03 0.449E+02 -.200E+02 0.123E+03 -.505E+02 0.248E+02 -.125E+03 0.558E+01 -.461E+01 0.163E+01 -.272E-03 0.117E-02 -.113E-02 0.522E+02 0.313E+02 0.227E+02 -.592E+02 -.352E+02 -.233E+02 0.707E+01 0.394E+01 0.490E+00 -.329E-04 0.188E-03 -.199E-03 -.301E+02 -.273E+02 0.124E+03 0.358E+02 0.310E+02 -.124E+03 -.565E+01 -.395E+01 -.494E-01 0.687E-03 0.995E-03 -.109E-02 0.522E+02 0.313E+02 0.227E+02 -.592E+02 -.352E+02 -.233E+02 0.707E+01 0.394E+01 0.490E+00 0.364E-04 -.168E-03 -.202E-03 -.301E+02 -.273E+02 0.124E+03 0.358E+02 0.310E+02 -.124E+03 -.565E+01 -.395E+01 -.494E-01 -.556E-03 -.984E-03 -.254E-03 0.198E+02 -.510E+02 -.210E+02 -.215E+02 0.583E+02 0.240E+02 0.164E+01 -.731E+01 -.299E+01 -.248E-05 -.161E-05 -.434E-03 -.149E+02 0.266E+02 0.191E+03 0.159E+02 -.325E+02 -.195E+03 -.101E+01 0.594E+01 0.473E+01 0.469E-03 0.113E-02 -.539E-03 0.198E+02 -.510E+02 -.210E+02 -.215E+02 0.583E+02 0.240E+02 0.164E+01 -.731E+01 -.299E+01 0.620E-04 -.216E-03 -.246E-03 -.149E+02 0.266E+02 0.191E+03 0.159E+02 -.325E+02 -.195E+03 -.101E+01 0.594E+01 0.473E+01 -.588E-03 -.213E-02 -.799E-03 -.621E+02 0.188E+01 0.640E+02 0.691E+02 -.259E+01 -.656E+02 -.736E+01 0.787E+00 0.182E+01 -.175E-03 -.162E-03 -.912E-03 0.576E+00 -.137E+01 0.160E+03 -.366E+01 0.195E+01 -.165E+03 0.309E+01 -.508E+00 0.515E+01 0.409E-03 -.104E-03 0.352E-04 -.621E+02 0.188E+01 0.640E+02 0.691E+02 -.259E+01 -.656E+02 -.736E+01 0.787E+00 0.182E+01 0.907E-04 0.127E-03 0.131E-03 0.578E+00 -.137E+01 0.160E+03 -.366E+01 0.195E+01 -.165E+03 0.309E+01 -.508E+00 0.515E+01 -.116E-02 0.216E-03 -.181E-02 0.354E+02 0.365E+02 0.889E+02 -.385E+02 -.412E+02 -.934E+02 0.316E+01 0.458E+01 0.447E+01 0.166E-03 0.164E-03 -.116E-02 -.637E+02 -.364E+02 0.106E+03 0.704E+02 0.402E+02 -.107E+03 -.698E+01 -.375E+01 0.108E+01 0.455E-04 0.106E-03 -.964E-04 0.354E+02 0.365E+02 0.889E+02 -.385E+02 -.412E+02 -.934E+02 0.316E+01 0.458E+01 0.447E+01 -.373E-04 0.130E-03 0.284E-03 -.637E+02 -.364E+02 0.106E+03 0.704E+02 0.402E+02 -.107E+03 -.698E+01 -.375E+01 0.108E+01 -.107E-03 -.686E-04 -.740E-03 0.121E+02 -.161E+02 -.584E+02 -.135E+02 0.201E+02 0.538E+02 0.141E+01 -.395E+01 0.460E+01 0.324E-04 -.474E-04 -.147E-02 0.221E+02 0.761E+02 -.195E+03 -.248E+02 -.834E+02 0.196E+03 0.264E+01 0.749E+01 -.176E+01 -.289E-03 -.286E-03 -.184E-02 0.121E+02 -.161E+02 -.584E+02 -.135E+02 0.201E+02 0.538E+02 0.141E+01 -.395E+01 0.460E+01 0.350E-04 -.105E-04 -.151E-02 0.221E+02 0.761E+02 -.195E+03 -.248E+02 -.834E+02 0.196E+03 0.264E+01 0.749E+01 -.176E+01 -.288E-03 -.286E-03 -.183E-02 -.365E+02 0.224E+02 -.899E+02 0.416E+02 -.261E+02 0.877E+02 -.497E+01 0.380E+01 0.222E+01 -.379E-04 0.722E-04 -.168E-02 -.817E+02 0.281E+01 -.168E+03 0.894E+02 -.323E+01 0.167E+03 -.801E+01 0.551E+00 0.616E+00 0.190E-03 0.315E-04 -.208E-02 -.365E+02 0.224E+02 -.899E+02 0.416E+02 -.261E+02 0.877E+02 -.497E+01 0.380E+01 0.222E+01 -.324E-04 0.117E-03 -.169E-02 -.817E+02 0.281E+01 -.168E+03 0.894E+02 -.323E+01 0.167E+03 -.801E+01 0.551E+00 0.616E+00 0.192E-03 0.361E-04 -.207E-02 0.371E+02 0.157E+02 -.108E+03 -.421E+02 -.190E+02 0.106E+03 0.510E+01 0.338E+01 0.209E+01 0.683E-04 0.108E-03 -.178E-02 0.733E+02 -.211E+02 -.210E+03 -.805E+02 0.230E+02 0.213E+03 0.727E+01 -.187E+01 -.336E+01 0.384E-04 0.148E-04 -.176E-02 0.371E+02 0.157E+02 -.108E+03 -.421E+02 -.190E+02 0.106E+03 0.510E+01 0.338E+01 0.209E+01 0.688E-04 0.705E-04 -.178E-02 0.733E+02 -.211E+02 -.210E+03 -.805E+02 0.230E+02 0.213E+03 0.727E+01 -.187E+01 -.336E+01 0.398E-04 0.113E-04 -.177E-02 -.364E+01 -.471E+02 -.660E+02 0.457E+01 0.531E+02 0.607E+02 -.932E+00 -.596E+01 0.517E+01 -.661E-04 -.637E-04 -.171E-02 0.228E+01 0.483E+02 -.125E+03 -.361E+01 -.541E+02 0.121E+03 0.127E+01 0.582E+01 0.412E+01 0.449E-04 -.179E-03 -.212E-02 -.364E+01 -.471E+02 -.660E+02 0.457E+01 0.531E+02 0.607E+02 -.932E+00 -.596E+01 0.517E+01 -.608E-04 -.961E-04 -.167E-02 0.228E+01 0.483E+02 -.125E+03 -.361E+01 -.541E+02 0.121E+03 0.127E+01 0.582E+01 0.412E+01 0.475E-04 -.173E-03 -.214E-02 0.661E+02 0.227E+02 -.228E+03 -.722E+02 -.252E+02 0.232E+03 0.615E+01 0.263E+01 -.456E+01 -.171E-03 -.199E-03 -.919E-03 0.356E+02 0.574E+01 -.177E+02 -.422E+02 -.668E+01 0.134E+02 0.650E+01 0.965E+00 0.424E+01 0.429E-04 0.185E-04 -.945E-03 0.661E+02 0.227E+02 -.228E+03 -.722E+02 -.252E+02 0.232E+03 0.615E+01 0.263E+01 -.456E+01 -.171E-03 -.202E-03 -.918E-03 0.356E+02 0.574E+01 -.177E+02 -.422E+02 -.668E+01 0.134E+02 0.650E+01 0.965E+00 0.424E+01 0.595E-04 -.183E-04 -.104E-02 -.689E+02 0.150E+02 -.222E+03 0.757E+02 -.173E+02 0.226E+03 -.688E+01 0.231E+01 -.372E+01 0.183E-03 -.732E-05 -.100E-02 -.335E+02 0.493E+01 -.164E+02 0.397E+02 -.594E+01 0.119E+02 -.615E+01 0.922E+00 0.443E+01 -.859E-04 -.388E-04 -.101E-02 -.689E+02 0.150E+02 -.222E+03 0.757E+02 -.173E+02 0.226E+03 -.688E+01 0.231E+01 -.372E+01 0.182E-03 -.443E-05 -.100E-02 -.335E+02 0.493E+01 -.164E+02 0.397E+02 -.594E+01 0.119E+02 -.615E+01 0.922E+00 0.443E+01 -.872E-04 -.493E-06 -.900E-03 ----------------------------------------------------------------------------------------------- -.213E+02 0.955E+02 0.598E+02 -.313E-12 -.187E-12 0.714E-11 0.213E+02 -.955E+02 -.595E+02 0.431E-02 -.878E-02 -.318E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11574 -0.06813 15.19864 0.133338 -0.156749 -0.155804 3.48949 4.88216 15.19864 0.133338 -0.156749 -0.155804 6.79706 9.11584 21.07446 -0.068656 -0.186151 0.279720 3.19183 4.16554 21.07446 -0.068656 -0.186151 0.279720 3.18593 8.08812 18.56811 -0.224815 0.079118 0.301910 3.90788 1.79809 12.49681 -0.192680 -0.069516 -0.075236 6.79117 3.13782 18.56811 -0.224815 0.079118 0.301910 0.30265 6.74839 12.49681 -0.192680 -0.069516 -0.075236 0.81616 2.27944 18.70506 -0.173468 -0.017510 -0.128816 6.53126 7.83806 12.27436 0.134949 -0.179369 0.083993 4.42139 7.22974 18.70506 -0.173468 -0.017510 -0.128816 2.92603 2.88777 12.27436 0.134949 -0.179369 0.083993 3.07480 8.87745 19.87419 0.075823 0.144808 0.123261 3.93414 0.81878 11.42815 0.002468 0.059182 0.107089 6.68004 3.92716 19.87419 0.075823 0.144808 0.123261 0.32890 5.76908 11.42815 0.002468 0.059182 0.107089 3.32021 8.96477 17.41645 -0.026306 -0.119164 0.168412 3.54350 1.09688 13.84240 0.197168 0.150106 0.025533 6.92545 4.01448 17.41645 -0.026306 -0.119164 0.168412 -0.06174 6.04718 13.84240 0.197168 0.150106 0.025533 1.98263 7.21037 18.53550 0.266738 -0.081046 0.000726 5.27016 2.40790 12.73306 -0.053557 -0.023819 -0.131754 5.58786 2.26007 18.53550 0.266738 -0.081046 0.000726 1.66492 7.35820 12.73306 -0.053557 -0.023819 -0.131754 1.46761 0.86176 16.34854 -0.074794 -0.171025 0.087272 5.40836 9.03747 14.28762 -0.054252 -0.126614 0.022931 5.07284 5.81205 16.34854 -0.074794 -0.171025 0.087272 1.80313 4.08717 14.28762 -0.054252 -0.126614 0.022931 2.33223 4.93093 16.97109 -0.071726 -0.017899 0.192166 4.88692 4.81645 13.78685 -0.165873 0.127994 0.020822 5.93747 -0.01936 16.97109 -0.071726 -0.017899 0.192166 1.28168 9.76675 13.78685 -0.165873 0.127994 0.020822 0.53380 7.82153 15.76719 0.230014 0.096072 -0.060927 6.68392 1.95984 14.79281 0.162826 -0.018180 -0.024277 4.13904 2.87123 15.76719 0.230014 0.096072 -0.060927 3.07869 6.91014 14.79281 0.162826 -0.018180 -0.024277 1.06432 0.51860 20.49965 0.023967 -0.274227 0.048719 1.06276 8.06789 22.31630 0.358468 -0.334402 0.135030 4.66955 5.46890 20.49965 0.023967 -0.274227 0.048719 4.66800 3.11759 22.31630 0.358468 -0.334402 0.135030 1.52069 5.26995 20.73644 -0.119403 0.050767 -0.172144 1.97198 2.58850 22.00064 0.061484 0.100834 -0.004715 5.12592 0.31966 20.73644 -0.119403 0.050767 -0.172144 5.57722 7.53879 22.00064 0.061484 0.100834 -0.004715 3.13110 5.34081 23.06167 -0.000550 -0.127190 0.041209 3.25507 2.96106 19.47897 0.036014 0.132619 0.158103 6.73633 0.39052 23.06167 -0.000550 -0.127190 0.041209 6.86030 7.91135 19.47897 0.036014 0.132619 0.158103 1.27022 1.30743 17.19689 0.023295 -0.002591 -0.115875 5.72356 8.59460 13.42802 0.059583 -0.049243 -0.002338 4.87545 6.25773 17.19689 0.023295 -0.002591 -0.115875 2.11833 3.64430 13.42802 0.059583 -0.049243 -0.002338 2.19338 0.22884 16.53144 -0.042221 0.079575 0.010261 4.66270 9.66129 14.05426 0.076176 0.191283 -0.038281 5.79861 5.17913 16.53144 -0.042221 0.079575 0.010261 1.05746 4.71099 14.05426 0.076176 0.191283 -0.038281 1.46595 4.47003 16.92116 0.063701 0.058146 -0.170998 5.72262 5.38037 13.78847 -0.000348 -0.172036 -0.121031 5.07119 9.42032 16.92116 0.063701 0.058146 -0.170998 2.11738 0.43008 13.78847 -0.000348 -0.172036 -0.121031 2.11563 5.81677 17.33690 0.006177 -0.011177 -0.074614 5.03161 4.04409 13.18118 0.030381 0.020242 0.028097 5.72087 0.86648 17.33690 0.006177 -0.011177 -0.074614 1.42637 8.99438 13.18118 0.030381 0.020242 0.028097 1.49422 7.71295 15.51894 -0.394021 0.101728 0.164994 6.15825 2.06101 13.90706 -0.000941 0.054589 -0.036500 5.09946 2.76265 15.51894 -0.394021 0.101728 0.164994 2.55301 7.01131 13.90706 -0.000941 0.054589 -0.036500 0.10490 7.17488 15.12192 0.087788 -0.056986 -0.002884 0.33211 2.42393 14.64637 -0.274385 0.021855 0.051173 3.71014 2.22459 15.12192 0.087788 -0.056986 -0.002884 3.93735 7.37422 14.64637 -0.274385 0.021855 0.051173 0.84408 1.16946 19.73643 0.081159 0.024973 -0.013435 0.76393 7.15669 22.52988 -0.056821 0.196005 -0.148984 4.44931 6.11976 19.73643 0.081159 0.024973 -0.013435 4.36917 2.20639 22.52988 -0.056821 0.196005 -0.148984 1.82381 9.83603 20.14785 0.060682 0.101640 0.083147 2.04029 7.98412 22.24363 -0.314579 0.147096 -0.287779 5.42905 4.88574 20.14785 0.060682 0.101640 0.083147 5.64552 3.03382 22.24363 -0.314579 0.147096 -0.287779 0.71731 4.73904 20.38713 0.139425 0.101204 -0.051917 1.10432 2.80382 22.38895 0.013886 0.059155 0.075123 4.32255 -0.21125 20.38713 0.139425 0.101204 -0.051917 4.70956 7.75412 22.38895 0.013886 0.059155 0.075123 1.63264 6.00572 20.08714 0.015487 0.029854 -0.136301 1.77261 1.78440 21.43072 -0.035446 0.002236 -0.061419 5.23787 1.05542 20.08714 0.015487 0.029854 -0.136301 5.37784 6.73469 21.43072 -0.035446 0.002236 -0.061419 2.40071 5.00978 23.62648 0.065145 0.101947 -0.064098 2.43744 2.83849 18.93644 -0.046968 0.034841 -0.006712 6.00595 0.05948 23.62648 0.065145 0.101947 -0.064098 6.04268 7.78878 18.93644 -0.046968 0.034841 -0.006712 0.33912 0.10376 23.52955 -0.073072 0.006003 -0.058421 0.44739 7.79377 18.89870 0.058743 -0.078980 -0.064430 3.94436 5.05406 23.52955 -0.073072 0.006003 -0.058421 4.05263 2.84347 18.89870 0.058743 -0.078980 -0.064430 ----------------------------------------------------------------------------------- total drift: -0.001937 0.000303 -0.000381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0409302401 eV energy without entropy= -503.0073072356 energy(sigma->0) = -503.02411874 d Force = 0.6535639E-01[ 0.442E-01, 0.865E-01] d Energy = 0.6490414E-01 0.452E-03 d Force = 0.5902840E+02[ 0.600E+02, 0.580E+02] d Ewald = 0.5902663E+02 0.177E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064904 1 .order -0.065356 -0.086493 -0.044220 (g-gl).g = 0.330E+00 g.g = 0.374E+00 gl.gl = 0.347E+00 g(Force) = 0.374E+00 g(Stress)= 0.000E+00 ortho =-0.499E-01 gamma = 0.95039 trial = 0.26453 opt step = 0.58722 (harmonic = 0.54124) maximal distance =0.06516412 next E = -503.067081 (d E = -0.09105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9792694E-01 (-0.7442797E+01) number of electron 320.0000001 magnetization augmentation part 24.2143735 magnetization free energy = -0.497885762423E+03 energy without entropy= -0.497852252164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1320562E+00 (-0.1457449E+00) number of electron 320.0000001 magnetization augmentation part 24.2612204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8085 0.8085 free energy = -0.498017818614E+03 energy without entropy= -0.497995139235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2547188E-01 (-0.3190538E-02) number of electron 320.0000000 magnetization augmentation part 24.0565375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5013 0.8689 0.1338 free energy = -0.498043290496E+03 energy without entropy= -0.497979047503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3186024E-01 (-0.2467229E-02) number of electron 320.0000001 magnetization augmentation part 24.2531446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 1.9574 0.9358 0.0950 free energy = -0.498011430258E+03 energy without entropy= -0.497990599770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2602352E-03 (-0.2469575E-02) number of electron 320.0000001 magnetization augmentation part 24.2454992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9909 2.2072 0.8303 0.8303 0.0957 free energy = -0.498011690494E+03 energy without entropy= -0.497991171774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4929731E-02 (-0.5446989E-02) number of electron 320.0000001 magnetization augmentation part 24.2461683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8825 2.3169 0.9128 0.9128 0.0955 0.1742 free energy = -0.498016620225E+03 energy without entropy= -0.497998445549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6927776E-02 (-0.1255226E-02) number of electron 320.0000001 magnetization augmentation part 24.2470830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 2.4459 1.0650 1.0650 0.7599 0.0956 0.1764 free energy = -0.498009692448E+03 energy without entropy= -0.497988874609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2439586E-02 (-0.7762836E-04) number of electron 320.0000001 magnetization augmentation part 24.2460511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.4459 1.2415 1.2415 0.8542 0.8542 0.0956 0.1773 free energy = -0.498007252862E+03 energy without entropy= -0.497985968319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2507457E-02 (-0.5072567E-04) number of electron 320.0000001 magnetization augmentation part 24.2418446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 2.5633 1.3818 1.3818 0.9752 0.9752 0.7424 0.0956 0.1775 free energy = -0.498004745405E+03 energy without entropy= -0.497981028397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1388360E-02 (-0.4698572E-04) number of electron 320.0000001 magnetization augmentation part 24.2303218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.6898 1.4058 1.4058 0.9988 0.9988 0.8839 0.8839 0.0956 0.1776 free energy = -0.498003357045E+03 energy without entropy= -0.497973768685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9573221E-05 (-0.9159887E-04) number of electron 320.0000001 magnetization augmentation part 24.2231499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 2.7379 1.3312 1.3312 1.1128 1.1128 0.9001 0.9001 0.0956 0.1776 0.3219 free energy = -0.498003347472E+03 energy without entropy= -0.497970433206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7784344E-04 (-0.3316777E-04) number of electron 320.0000001 magnetization augmentation part 24.2263352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.8071 1.4808 1.4808 1.3339 1.3339 1.0271 0.8595 0.7383 0.7383 0.0956 0.1776 free energy = -0.498003269628E+03 energy without entropy= -0.497971605999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2526870E-04 (-0.8672021E-05) number of electron 320.0000001 magnetization augmentation part 24.2264950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.9170 2.0530 1.7684 1.7684 1.1868 1.1868 0.8954 0.8606 0.8606 0.0956 0.1776 0.5131 free energy = -0.498003294897E+03 energy without entropy= -0.497971754283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1915442E-04 (-0.1979609E-04) number of electron 320.0000001 magnetization augmentation part 24.2260021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 2.8769 2.1790 1.7278 1.7278 1.1564 1.1564 1.0470 0.8844 0.8844 0.8793 0.0956 0.1776 0.5161 free energy = -0.498003275742E+03 energy without entropy= -0.497971449624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2004785E-05 (-0.1023769E-05) number of electron 320.0000001 magnetization augmentation part 24.2260021 magnetization free energy = -0.498003277747E+03 energy without entropy= -0.497971201664E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4045 2 -41.4045 3 -44.8672 4 -44.8672 5 -99.8222 6 -96.1253 7 -99.8222 8 -96.1256 9 -79.6929 10 -75.8345 11 -79.6929 12 -75.8345 13 -79.6671 14 -75.5356 15 -79.6671 16 -75.5356 17 -79.1851 18 -76.1627 19 -79.1851 20 -76.1630 21 -79.4491 22 -76.1229 23 -79.4491 24 -76.1228 25 -78.2648 26 -77.0139 27 -78.2648 28 -77.0138 29 -78.5856 30 -76.3113 31 -78.5856 32 -76.3112 33 -77.2406 34 -77.4027 35 -77.2406 36 -77.4028 37 -80.4929 38 -81.5733 39 -80.4929 40 -81.5733 41 -80.4321 42 -81.0675 43 -80.4321 44 -81.0675 45 -81.6310 46 -79.9543 47 -81.6310 48 -79.9543 49 -42.2135 50 -39.7393 51 -42.2135 52 -39.7392 53 -41.9987 54 -40.2250 55 -41.9988 56 -40.2250 57 -42.2229 58 -39.3973 59 -42.2229 60 -39.3973 61 -42.3049 62 -39.6611 63 -42.3049 64 -39.6612 65 -40.8433 66 -39.8867 67 -40.8432 68 -39.8868 69 -40.2155 70 -41.1476 71 -40.2154 72 -41.1477 73 -43.2674 74 -45.1399 75 -43.2674 76 -45.1399 77 -43.3630 78 -45.1973 79 -43.3630 80 -45.1973 81 -43.1659 82 -45.0627 83 -43.1659 84 -45.0627 85 -43.9517 86 -44.0098 87 -43.9517 88 -44.0098 89 -45.4012 90 -43.2958 91 -45.4012 92 -43.2958 93 -45.2693 94 -43.1059 95 -45.2693 96 -43.1059 E-fermi : -1.9783 XC(G=0): -4.3889 alpha+bet : -3.1374 Fermi energy: -1.9783175741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2029 2.00000 2 -28.1872 2.00000 3 -26.3538 2.00000 4 -26.3102 2.00000 5 -26.1508 2.00000 6 -26.1139 2.00000 7 -25.7252 2.00000 8 -25.7184 2.00000 9 -25.1491 2.00000 10 -25.0375 2.00000 11 -24.9633 2.00000 12 -24.9493 2.00000 13 -24.5760 2.00000 14 -24.5620 2.00000 15 -24.4367 2.00000 16 -24.4194 2.00000 17 -24.1384 2.00000 18 -24.1299 2.00000 19 -24.0351 2.00000 20 -24.0188 2.00000 21 -23.8678 2.00000 22 -23.7780 2.00000 23 -23.2969 2.00000 24 -23.2598 2.00000 25 -23.0119 2.00000 26 -22.9950 2.00000 27 -22.0859 2.00000 28 -22.0634 2.00000 29 -21.7550 2.00000 30 -21.7453 2.00000 31 -21.5772 2.00000 32 -21.5087 2.00000 33 -21.0548 2.00000 34 -20.9236 2.00000 35 -20.3768 2.00000 36 -20.3530 2.00000 37 -20.3085 2.00000 38 -20.2835 2.00000 39 -20.1466 2.00000 40 -20.0169 2.00000 41 -14.6320 2.00000 42 -14.1766 2.00000 43 -14.0090 2.00000 44 -13.9567 2.00000 45 -13.8809 2.00000 46 -13.8724 2.00000 47 -13.4849 2.00000 48 -13.4289 2.00000 49 -13.3003 2.00000 50 -13.0814 2.00000 51 -13.0477 2.00000 52 -12.7886 2.00000 53 -12.6050 2.00000 54 -12.4977 2.00000 55 -11.8503 2.00000 56 -11.7220 2.00000 57 -11.5615 2.00000 58 -11.4945 2.00000 59 -11.3523 2.00000 60 -11.3518 2.00000 61 -11.2634 2.00000 62 -11.2457 2.00000 63 -11.0303 2.00000 64 -10.9885 2.00000 65 -10.9591 2.00000 66 -10.7979 2.00000 67 -10.7382 2.00000 68 -10.6928 2.00000 69 -10.5398 2.00000 70 -10.5054 2.00000 71 -10.3404 2.00000 72 -10.3124 2.00000 73 -10.1111 2.00000 74 -10.0821 2.00000 75 -10.0215 2.00000 76 -9.9012 2.00000 77 -9.8344 2.00000 78 -9.7706 2.00000 79 -9.6236 2.00000 80 -9.5895 2.00000 81 -9.5729 2.00000 82 -9.5491 2.00000 83 -9.3664 2.00000 84 -9.3024 2.00000 85 -9.0504 2.00000 86 -8.7272 2.00000 87 -8.6806 2.00000 88 -8.6104 2.00000 89 -8.5644 2.00000 90 -8.5205 2.00000 91 -8.4679 2.00000 92 -8.3494 2.00000 93 -8.3328 2.00000 94 -8.1590 2.00000 95 -8.1577 2.00000 96 -8.1039 2.00000 97 -8.0629 2.00000 98 -8.0172 2.00000 99 -7.9662 2.00000 100 -7.9644 2.00000 101 -7.8784 2.00000 102 -7.8377 2.00000 103 -7.8268 2.00000 104 -7.7861 2.00000 105 -7.7351 2.00000 106 -7.7103 2.00000 107 -7.6109 2.00000 108 -7.5445 2.00000 109 -7.5295 2.00000 110 -7.4940 2.00000 111 -7.4751 2.00000 112 -7.3666 2.00000 113 -7.2784 2.00000 114 -7.1056 2.00000 115 -7.0721 2.00000 116 -6.9775 2.00000 117 -6.9121 2.00000 118 -6.8293 2.00000 119 -6.6715 2.00000 120 -6.6507 2.00000 121 -6.5891 2.00000 122 -6.5870 2.00000 123 -6.4096 2.00000 124 -6.3709 2.00000 125 -6.2946 2.00000 126 -6.0750 2.00000 127 -5.9311 2.00000 128 -5.9209 2.00000 129 -5.8250 2.00000 130 -5.7824 2.00000 131 -5.7467 2.00000 132 -5.7223 2.00000 133 -5.4885 2.00000 134 -5.3985 2.00000 135 -5.2232 2.00000 136 -5.2224 2.00000 137 -4.8583 2.00000 138 -4.8250 2.00000 139 -4.7177 2.00000 140 -4.5324 2.00000 141 -4.5005 2.00000 142 -4.3751 2.00000 143 -4.3675 2.00000 144 -4.2969 2.00000 145 -4.1902 2.00000 146 -4.0837 2.00000 147 -3.9743 2.00000 148 -3.8787 2.00000 149 -3.8424 2.00000 150 -3.8261 2.00000 151 -3.7371 2.00000 152 -3.7286 2.00000 153 -3.2667 2.00000 154 -3.2104 2.00000 155 -2.5057 2.00000 156 -2.4254 2.00000 157 -2.3354 2.00000 158 -2.2249 2.00000 159 -2.1702 2.00000 160 -2.0365 1.90036 161 -2.0011 1.48101 162 -1.0467 0.00000 163 -0.7104 0.00000 164 -0.2310 0.00000 165 0.5574 0.00000 166 0.7081 0.00000 167 0.7835 0.00000 168 1.1423 0.00000 169 1.4012 0.00000 170 1.5407 0.00000 171 1.7987 0.00000 172 1.8869 0.00000 173 2.1460 0.00000 174 2.1745 0.00000 175 2.3586 0.00000 176 2.4366 0.00000 177 2.6698 0.00000 178 2.7274 0.00000 179 2.7322 0.00000 180 2.7867 0.00000 181 2.8592 0.00000 182 3.0541 0.00000 183 3.0648 0.00000 184 3.2211 0.00000 185 3.2899 0.00000 186 3.4785 0.00000 187 3.5838 0.00000 188 3.5888 0.00000 189 3.7590 0.00000 190 3.7597 0.00000 191 3.7795 0.00000 192 3.8441 0.00000 193 4.0191 0.00000 194 4.0860 0.00000 195 4.0879 0.00000 196 4.1529 0.00000 197 4.1658 0.00000 198 4.3101 0.00000 199 4.3148 0.00000 200 4.4349 0.00000 201 4.4521 0.00000 202 4.5546 0.00000 203 4.5934 0.00000 204 4.7352 0.00000 205 4.7863 0.00000 206 4.8418 0.00000 207 4.9485 0.00000 208 4.9612 0.00000 209 5.0739 0.00000 210 5.1805 0.00000 211 5.2122 0.00000 212 5.3193 0.00000 213 5.3261 0.00000 214 5.3963 0.00000 215 5.4264 0.00000 216 5.5345 0.00000 217 5.5796 0.00000 218 5.6115 0.00000 219 5.6157 0.00000 220 5.7125 0.00000 221 5.7252 0.00000 222 5.8385 0.00000 223 5.8951 0.00000 224 5.9236 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1965 2.00000 2 -28.1887 2.00000 3 -26.3430 2.00000 4 -26.3213 2.00000 5 -26.1404 2.00000 6 -26.1220 2.00000 7 -25.7256 2.00000 8 -25.7222 2.00000 9 -25.1101 2.00000 10 -25.0391 2.00000 11 -25.0001 2.00000 12 -24.9833 2.00000 13 -24.6218 2.00000 14 -24.6162 2.00000 15 -24.4317 2.00000 16 -24.4231 2.00000 17 -24.1202 2.00000 18 -24.1134 2.00000 19 -23.9884 2.00000 20 -23.9637 2.00000 21 -23.8407 2.00000 22 -23.7844 2.00000 23 -23.2960 2.00000 24 -23.2775 2.00000 25 -23.0022 2.00000 26 -22.9932 2.00000 27 -22.0814 2.00000 28 -22.0698 2.00000 29 -21.7719 2.00000 30 -21.7656 2.00000 31 -21.5421 2.00000 32 -21.5074 2.00000 33 -21.0203 2.00000 34 -20.9570 2.00000 35 -20.3778 2.00000 36 -20.3629 2.00000 37 -20.3024 2.00000 38 -20.2929 2.00000 39 -20.1066 2.00000 40 -20.0424 2.00000 41 -14.6398 2.00000 42 -14.4621 2.00000 43 -13.9948 2.00000 44 -13.9697 2.00000 45 -13.8594 2.00000 46 -13.8559 2.00000 47 -13.4657 2.00000 48 -13.4557 2.00000 49 -13.2617 2.00000 50 -13.1463 2.00000 51 -12.9756 2.00000 52 -12.8652 2.00000 53 -12.6324 2.00000 54 -12.3272 2.00000 55 -11.8919 2.00000 56 -11.8362 2.00000 57 -11.4652 2.00000 58 -11.4307 2.00000 59 -11.3264 2.00000 60 -11.1702 2.00000 61 -11.1327 2.00000 62 -11.1251 2.00000 63 -10.9845 2.00000 64 -10.9363 2.00000 65 -10.8743 2.00000 66 -10.8532 2.00000 67 -10.7976 2.00000 68 -10.7849 2.00000 69 -10.5615 2.00000 70 -10.5073 2.00000 71 -10.3945 2.00000 72 -10.3712 2.00000 73 -10.0919 2.00000 74 -10.0257 2.00000 75 -9.9955 2.00000 76 -9.9203 2.00000 77 -9.8138 2.00000 78 -9.7545 2.00000 79 -9.6867 2.00000 80 -9.6036 2.00000 81 -9.5298 2.00000 82 -9.4910 2.00000 83 -9.3636 2.00000 84 -9.3093 2.00000 85 -9.0209 2.00000 86 -8.7548 2.00000 87 -8.6901 2.00000 88 -8.6257 2.00000 89 -8.6010 2.00000 90 -8.5529 2.00000 91 -8.5016 2.00000 92 -8.3934 2.00000 93 -8.2751 2.00000 94 -8.2733 2.00000 95 -8.1372 2.00000 96 -8.1347 2.00000 97 -8.0708 2.00000 98 -8.0577 2.00000 99 -8.0009 2.00000 100 -7.9553 2.00000 101 -7.8746 2.00000 102 -7.8447 2.00000 103 -7.8263 2.00000 104 -7.7994 2.00000 105 -7.6935 2.00000 106 -7.6812 2.00000 107 -7.6218 2.00000 108 -7.5730 2.00000 109 -7.4952 2.00000 110 -7.4902 2.00000 111 -7.4393 2.00000 112 -7.3592 2.00000 113 -7.3520 2.00000 114 -7.2260 2.00000 115 -6.9814 2.00000 116 -6.9336 2.00000 117 -6.9250 2.00000 118 -6.8539 2.00000 119 -6.7129 2.00000 120 -6.6741 2.00000 121 -6.5940 2.00000 122 -6.5663 2.00000 123 -6.3704 2.00000 124 -6.3494 2.00000 125 -6.1854 2.00000 126 -6.1045 2.00000 127 -6.0406 2.00000 128 -5.9927 2.00000 129 -5.8550 2.00000 130 -5.8464 2.00000 131 -5.7478 2.00000 132 -5.7284 2.00000 133 -5.4688 2.00000 134 -5.4149 2.00000 135 -5.2022 2.00000 136 -5.2019 2.00000 137 -4.8970 2.00000 138 -4.8625 2.00000 139 -4.7113 2.00000 140 -4.6538 2.00000 141 -4.4481 2.00000 142 -4.3850 2.00000 143 -4.3031 2.00000 144 -4.2696 2.00000 145 -4.1836 2.00000 146 -4.1305 2.00000 147 -3.9510 2.00000 148 -3.9104 2.00000 149 -3.8240 2.00000 150 -3.8231 2.00000 151 -3.7415 2.00000 152 -3.7355 2.00000 153 -3.2515 2.00000 154 -3.2215 2.00000 155 -2.4801 2.00000 156 -2.4414 2.00000 157 -2.2050 2.00000 158 -2.1789 2.00000 159 -2.0341 1.88540 160 -2.0157 1.70904 161 -1.9362 0.23326 162 -1.0537 0.00000 163 -0.5872 0.00000 164 -0.1103 0.00000 165 -0.0628 0.00000 166 0.5340 0.00000 167 0.6359 0.00000 168 1.1474 0.00000 169 1.2975 0.00000 170 1.6456 0.00000 171 1.9129 0.00000 172 1.9286 0.00000 173 2.2217 0.00000 174 2.3473 0.00000 175 2.4709 0.00000 176 2.5688 0.00000 177 2.5789 0.00000 178 2.7473 0.00000 179 2.8812 0.00000 180 2.9510 0.00000 181 3.0566 0.00000 182 3.1576 0.00000 183 3.2085 0.00000 184 3.3299 0.00000 185 3.3412 0.00000 186 3.3997 0.00000 187 3.4555 0.00000 188 3.5650 0.00000 189 3.5752 0.00000 190 3.6530 0.00000 191 3.7575 0.00000 192 3.7821 0.00000 193 3.9243 0.00000 194 3.9788 0.00000 195 4.0906 0.00000 196 4.1526 0.00000 197 4.1531 0.00000 198 4.3138 0.00000 199 4.4637 0.00000 200 4.4916 0.00000 201 4.6041 0.00000 202 4.6587 0.00000 203 4.7075 0.00000 204 4.7323 0.00000 205 4.8129 0.00000 206 4.8456 0.00000 207 4.9108 0.00000 208 4.9635 0.00000 209 5.0325 0.00000 210 5.1522 0.00000 211 5.1572 0.00000 212 5.2431 0.00000 213 5.3089 0.00000 214 5.3691 0.00000 215 5.3932 0.00000 216 5.5011 0.00000 217 5.5123 0.00000 218 5.5467 0.00000 219 5.5858 0.00000 220 5.6731 0.00000 221 5.7461 0.00000 222 5.7599 0.00000 223 5.8301 0.00000 224 5.8759 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1951 2.00000 2 -28.1951 2.00000 3 -26.3340 2.00000 4 -26.3340 2.00000 5 -26.1304 2.00000 6 -26.1304 2.00000 7 -25.7220 2.00000 8 -25.7220 2.00000 9 -25.0977 2.00000 10 -25.0977 2.00000 11 -24.9519 2.00000 12 -24.9519 2.00000 13 -24.5701 2.00000 14 -24.5701 2.00000 15 -24.4283 2.00000 16 -24.4279 2.00000 17 -24.1281 2.00000 18 -24.1281 2.00000 19 -24.0431 2.00000 20 -24.0431 2.00000 21 -23.8097 2.00000 22 -23.8097 2.00000 23 -23.2795 2.00000 24 -23.2795 2.00000 25 -23.0042 2.00000 26 -23.0042 2.00000 27 -22.0755 2.00000 28 -22.0754 2.00000 29 -21.7501 2.00000 30 -21.7501 2.00000 31 -21.5417 2.00000 32 -21.5417 2.00000 33 -20.9958 2.00000 34 -20.9957 2.00000 35 -20.3619 2.00000 36 -20.3617 2.00000 37 -20.2956 2.00000 38 -20.2954 2.00000 39 -20.0793 2.00000 40 -20.0791 2.00000 41 -14.4531 2.00000 42 -14.4531 2.00000 43 -13.9842 2.00000 44 -13.9842 2.00000 45 -13.8690 2.00000 46 -13.8690 2.00000 47 -13.4178 2.00000 48 -13.4178 2.00000 49 -13.1343 2.00000 50 -13.1343 2.00000 51 -12.8910 2.00000 52 -12.8910 2.00000 53 -12.6974 2.00000 54 -12.6974 2.00000 55 -11.6396 2.00000 56 -11.6396 2.00000 57 -11.5411 2.00000 58 -11.5411 2.00000 59 -11.4539 2.00000 60 -11.4539 2.00000 61 -11.2394 2.00000 62 -11.2394 2.00000 63 -10.8841 2.00000 64 -10.8840 2.00000 65 -10.8368 2.00000 66 -10.8366 2.00000 67 -10.7699 2.00000 68 -10.7699 2.00000 69 -10.5957 2.00000 70 -10.5957 2.00000 71 -10.4505 2.00000 72 -10.4505 2.00000 73 -10.0822 2.00000 74 -10.0821 2.00000 75 -9.9052 2.00000 76 -9.9052 2.00000 77 -9.7609 2.00000 78 -9.7609 2.00000 79 -9.5894 2.00000 80 -9.5894 2.00000 81 -9.5808 2.00000 82 -9.5808 2.00000 83 -9.3602 2.00000 84 -9.3601 2.00000 85 -8.8900 2.00000 86 -8.8900 2.00000 87 -8.6289 2.00000 88 -8.6289 2.00000 89 -8.5546 2.00000 90 -8.5546 2.00000 91 -8.3923 2.00000 92 -8.3923 2.00000 93 -8.2468 2.00000 94 -8.2468 2.00000 95 -8.1376 2.00000 96 -8.1376 2.00000 97 -8.0475 2.00000 98 -8.0475 2.00000 99 -7.9941 2.00000 100 -7.9940 2.00000 101 -7.8067 2.00000 102 -7.8067 2.00000 103 -7.7944 2.00000 104 -7.7944 2.00000 105 -7.6791 2.00000 106 -7.6791 2.00000 107 -7.5576 2.00000 108 -7.5575 2.00000 109 -7.5152 2.00000 110 -7.5152 2.00000 111 -7.4608 2.00000 112 -7.4608 2.00000 113 -7.2382 2.00000 114 -7.2381 2.00000 115 -7.0366 2.00000 116 -7.0365 2.00000 117 -6.9053 2.00000 118 -6.9053 2.00000 119 -6.6500 2.00000 120 -6.6499 2.00000 121 -6.5983 2.00000 122 -6.5983 2.00000 123 -6.3665 2.00000 124 -6.3664 2.00000 125 -6.1315 2.00000 126 -6.1314 2.00000 127 -5.9629 2.00000 128 -5.9629 2.00000 129 -5.7954 2.00000 130 -5.7954 2.00000 131 -5.7361 2.00000 132 -5.7361 2.00000 133 -5.4457 2.00000 134 -5.4457 2.00000 135 -5.2276 2.00000 136 -5.2276 2.00000 137 -4.8441 2.00000 138 -4.8441 2.00000 139 -4.5873 2.00000 140 -4.5873 2.00000 141 -4.4378 2.00000 142 -4.4377 2.00000 143 -4.3388 2.00000 144 -4.3388 2.00000 145 -4.1709 2.00000 146 -4.1709 2.00000 147 -3.9231 2.00000 148 -3.9229 2.00000 149 -3.8200 2.00000 150 -3.8197 2.00000 151 -3.7437 2.00000 152 -3.7436 2.00000 153 -3.2380 2.00000 154 -3.2380 2.00000 155 -2.4616 2.00000 156 -2.4614 2.00000 157 -2.1964 2.00000 158 -2.1962 2.00000 159 -2.0222 1.78580 160 -2.0220 1.78312 161 -1.9167 0.08140 162 -1.9167 0.08140 163 -0.0852 0.00000 164 -0.0852 0.00000 165 0.5970 0.00000 166 0.5970 0.00000 167 1.0068 0.00000 168 1.0068 0.00000 169 1.2897 0.00000 170 1.2897 0.00000 171 1.5524 0.00000 172 1.5524 0.00000 173 2.3560 0.00000 174 2.3560 0.00000 175 2.4256 0.00000 176 2.4256 0.00000 177 2.7677 0.00000 178 2.7678 0.00000 179 2.8800 0.00000 180 2.8800 0.00000 181 3.0110 0.00000 182 3.0111 0.00000 183 3.0970 0.00000 184 3.0970 0.00000 185 3.3814 0.00000 186 3.3814 0.00000 187 3.5407 0.00000 188 3.5407 0.00000 189 3.7872 0.00000 190 3.7872 0.00000 191 3.8593 0.00000 192 3.8593 0.00000 193 4.0029 0.00000 194 4.0029 0.00000 195 4.1351 0.00000 196 4.1351 0.00000 197 4.2631 0.00000 198 4.2631 0.00000 199 4.3118 0.00000 200 4.3118 0.00000 201 4.5156 0.00000 202 4.5157 0.00000 203 4.6879 0.00000 204 4.6879 0.00000 205 4.7977 0.00000 206 4.7977 0.00000 207 4.8883 0.00000 208 4.8883 0.00000 209 5.0833 0.00000 210 5.0833 0.00000 211 5.2592 0.00000 212 5.2592 0.00000 213 5.3220 0.00000 214 5.3220 0.00000 215 5.3908 0.00000 216 5.3908 0.00000 217 5.4513 0.00000 218 5.4514 0.00000 219 5.6226 0.00000 220 5.6226 0.00000 221 5.7653 0.00000 222 5.7653 0.00000 223 5.7955 0.00000 224 5.7955 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.1947 2.00000 2 -28.1905 2.00000 3 -26.3419 2.00000 4 -26.3219 2.00000 5 -26.1460 2.00000 6 -26.1171 2.00000 7 -25.7242 2.00000 8 -25.7241 2.00000 9 -25.1098 2.00000 10 -25.0569 2.00000 11 -24.9799 2.00000 12 -24.9776 2.00000 13 -24.6387 2.00000 14 -24.6069 2.00000 15 -24.4280 2.00000 16 -24.4269 2.00000 17 -24.1215 2.00000 18 -24.1108 2.00000 19 -24.0076 2.00000 20 -23.9544 2.00000 21 -23.8215 2.00000 22 -23.7943 2.00000 23 -23.2963 2.00000 24 -23.2774 2.00000 25 -23.0052 2.00000 26 -22.9905 2.00000 27 -22.0774 2.00000 28 -22.0749 2.00000 29 -21.7756 2.00000 30 -21.7641 2.00000 31 -21.5361 2.00000 32 -21.5063 2.00000 33 -21.0370 2.00000 34 -20.9434 2.00000 35 -20.3710 2.00000 36 -20.3702 2.00000 37 -20.3037 2.00000 38 -20.2925 2.00000 39 -20.1107 2.00000 40 -20.0377 2.00000 41 -14.6422 2.00000 42 -14.4651 2.00000 43 -14.0027 2.00000 44 -13.9644 2.00000 45 -13.8583 2.00000 46 -13.8579 2.00000 47 -13.4834 2.00000 48 -13.4187 2.00000 49 -13.2245 2.00000 50 -13.1329 2.00000 51 -12.9698 2.00000 52 -12.9309 2.00000 53 -12.6150 2.00000 54 -12.4380 2.00000 55 -11.7606 2.00000 56 -11.6933 2.00000 57 -11.4812 2.00000 58 -11.4513 2.00000 59 -11.4068 2.00000 60 -11.3832 2.00000 61 -11.2030 2.00000 62 -11.0713 2.00000 63 -10.9262 2.00000 64 -10.9141 2.00000 65 -10.8553 2.00000 66 -10.8432 2.00000 67 -10.7568 2.00000 68 -10.7143 2.00000 69 -10.5807 2.00000 70 -10.4692 2.00000 71 -10.4639 2.00000 72 -10.4150 2.00000 73 -10.0446 2.00000 74 -10.0035 2.00000 75 -9.9949 2.00000 76 -9.9549 2.00000 77 -9.7708 2.00000 78 -9.6934 2.00000 79 -9.6765 2.00000 80 -9.6342 2.00000 81 -9.5669 2.00000 82 -9.5041 2.00000 83 -9.3519 2.00000 84 -9.3109 2.00000 85 -9.0383 2.00000 86 -8.9131 2.00000 87 -8.6634 2.00000 88 -8.6357 2.00000 89 -8.5475 2.00000 90 -8.5376 2.00000 91 -8.4764 2.00000 92 -8.4158 2.00000 93 -8.3336 2.00000 94 -8.2108 2.00000 95 -8.1654 2.00000 96 -8.1099 2.00000 97 -8.0988 2.00000 98 -8.0202 2.00000 99 -7.9714 2.00000 100 -7.9710 2.00000 101 -7.8956 2.00000 102 -7.8712 2.00000 103 -7.7704 2.00000 104 -7.7688 2.00000 105 -7.6538 2.00000 106 -7.6304 2.00000 107 -7.5824 2.00000 108 -7.5396 2.00000 109 -7.4880 2.00000 110 -7.4840 2.00000 111 -7.4308 2.00000 112 -7.4171 2.00000 113 -7.3046 2.00000 114 -7.2895 2.00000 115 -7.1551 2.00000 116 -6.9726 2.00000 117 -6.9003 2.00000 118 -6.8803 2.00000 119 -6.7318 2.00000 120 -6.6667 2.00000 121 -6.6060 2.00000 122 -6.5230 2.00000 123 -6.3256 2.00000 124 -6.2848 2.00000 125 -6.1925 2.00000 126 -6.1201 2.00000 127 -6.0309 2.00000 128 -6.0293 2.00000 129 -5.8628 2.00000 130 -5.8483 2.00000 131 -5.7480 2.00000 132 -5.7302 2.00000 133 -5.4838 2.00000 134 -5.3878 2.00000 135 -5.2209 2.00000 136 -5.1808 2.00000 137 -4.9161 2.00000 138 -4.8247 2.00000 139 -4.7193 2.00000 140 -4.6295 2.00000 141 -4.4293 2.00000 142 -4.4260 2.00000 143 -4.2995 2.00000 144 -4.2912 2.00000 145 -4.1726 2.00000 146 -4.1387 2.00000 147 -3.9278 2.00000 148 -3.9232 2.00000 149 -3.8403 2.00000 150 -3.8096 2.00000 151 -3.7455 2.00000 152 -3.7412 2.00000 153 -3.2538 2.00000 154 -3.2148 2.00000 155 -2.4843 2.00000 156 -2.4450 2.00000 157 -2.1969 2.00000 158 -2.1767 2.00000 159 -2.0316 1.86836 160 -2.0188 1.74740 161 -1.5924 0.00000 162 -1.5365 0.00000 163 -0.6071 0.00000 164 -0.4247 0.00000 165 0.3505 0.00000 166 0.5077 0.00000 167 1.0887 0.00000 168 1.1112 0.00000 169 1.5291 0.00000 170 1.5663 0.00000 171 1.7137 0.00000 172 1.7974 0.00000 173 2.1974 0.00000 174 2.2468 0.00000 175 2.5074 0.00000 176 2.5080 0.00000 177 2.6665 0.00000 178 2.7445 0.00000 179 2.7517 0.00000 180 2.8446 0.00000 181 3.0463 0.00000 182 3.1035 0.00000 183 3.1684 0.00000 184 3.2689 0.00000 185 3.3730 0.00000 186 3.3882 0.00000 187 3.4825 0.00000 188 3.5193 0.00000 189 3.6726 0.00000 190 3.6983 0.00000 191 3.7760 0.00000 192 3.9158 0.00000 193 3.9782 0.00000 194 3.9831 0.00000 195 4.1565 0.00000 196 4.1678 0.00000 197 4.2662 0.00000 198 4.2941 0.00000 199 4.4036 0.00000 200 4.4063 0.00000 201 4.4870 0.00000 202 4.6209 0.00000 203 4.7079 0.00000 204 4.7313 0.00000 205 4.8115 0.00000 206 4.8590 0.00000 207 4.9127 0.00000 208 4.9563 0.00000 209 5.0024 0.00000 210 5.1341 0.00000 211 5.1668 0.00000 212 5.1782 0.00000 213 5.2637 0.00000 214 5.3095 0.00000 215 5.4013 0.00000 216 5.4129 0.00000 217 5.5086 0.00000 218 5.5691 0.00000 219 5.6229 0.00000 220 5.6472 0.00000 221 5.7083 0.00000 222 5.7426 0.00000 223 5.7981 0.00000 224 5.8590 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 0.000 0.003 -0.001 0.000 0.007 -0.003 9.677 30.932 0.000 0.014 -0.006 0.000 0.028 -0.012 0.000 0.000 6.924 0.001 -0.000 10.354 0.001 -0.000 0.003 0.014 0.001 6.925 0.001 0.001 10.356 0.002 -0.001 -0.006 -0.000 0.001 6.923 -0.000 0.002 10.352 0.000 0.000 10.354 0.001 -0.000 14.567 0.002 -0.000 0.007 0.028 0.001 10.356 0.002 0.002 14.569 0.004 -0.003 -0.012 -0.000 0.002 10.352 -0.000 0.004 14.563 -0.000 -0.000 -0.004 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.008 -0.000 0.000 0.010 -0.000 0.000 0.001 0.002 -0.000 0.010 0.002 -0.000 0.011 0.002 0.001 0.004 0.000 -0.004 0.010 0.000 -0.004 0.011 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.005 -0.040 0.011 -0.001 0.005 -0.002 0.004 0.005 -0.006 -0.025 0.016 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.001 0.096 0.001 0.002 -0.010 -0.000 -0.000 0.000 -0.003 -0.001 -0.001 -0.011 -0.040 0.001 0.001 0.101 -0.014 -0.000 -0.011 0.002 -0.002 0.001 0.003 0.008 -0.009 0.011 -0.001 0.002 -0.014 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.004 -0.019 0.002 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.000 0.002 -0.000 0.004 -0.000 0.000 -0.002 -0.008 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.005 -0.000 -0.003 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.001 0.003 0.004 0.000 -0.000 -0.000 0.002 0.002 0.018 -0.013 0.009 -0.025 0.001 -0.001 0.008 -0.019 0.000 -0.001 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.011 -0.009 0.002 0.001 0.001 -0.000 0.011 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289644 Edisp (eV): -5.06188 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78213.29987 77882.56768-84591.36482 -107.46372 664.36145 115.56861 Hartree 82846.51256 82974.94884-77044.97124 -88.41846 368.74665 142.28212 E(xc) -1467.07146 -1469.95815 -1471.61740 -0.29100 1.66461 0.00735 Local ************************157288.56284 198.28868 -971.79876 -279.39938 n-local -842.39353 -841.77033 -848.83586 0.85106 2.83280 -0.78393 augment 202.00112 213.96696 218.65121 -0.21241 -4.03663 1.56047 Kinetic 5992.08384 6160.62543 6237.51026 -3.39996 -60.39422 21.83779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.44224 -6.76115 -6.00218 -0.01651 0.28213 0.01171 ------------------------------------------------------------------------------------- Total -3.08936 -4.89076 -5.32854 -0.66232 1.65804 1.08473 in kB -2.66674 -4.22171 -4.59961 -0.57172 1.43122 0.93634 external pressure = -3.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.575E+01 0.241E+00 0.139E+03 -.518E+01 -.192E+00 -.141E+03 -.425E+00 -.210E+00 0.138E+01 -.262E-03 0.119E-02 -.266E-02 0.575E+01 0.244E+00 0.139E+03 -.518E+01 -.192E+00 -.141E+03 -.425E+00 -.210E+00 0.138E+01 0.233E-03 -.138E-02 -.311E-02 -.406E-01 -.603E+00 -.273E+03 -.381E+00 0.815E+00 0.272E+03 0.346E+00 -.373E+00 0.215E+01 0.215E-04 -.707E-05 -.408E-02 -.406E-01 -.603E+00 -.273E+03 -.381E+00 0.815E+00 0.272E+03 0.346E+00 -.373E+00 0.215E+01 0.270E-04 -.696E-04 -.411E-02 0.928E+01 -.173E+02 -.272E+03 -.103E+02 0.189E+02 0.268E+03 0.815E+00 -.155E+01 0.436E+01 -.786E-04 0.129E-03 -.105E-01 0.816E+01 0.131E+02 0.998E+03 -.933E+01 -.146E+02 -.100E+04 0.873E+00 0.140E+01 0.575E+01 0.482E-03 0.145E-02 -.153E-01 0.928E+01 -.173E+02 -.272E+03 -.103E+02 0.189E+02 0.268E+03 0.815E+00 -.155E+01 0.436E+01 -.199E-03 -.318E-03 -.112E-01 0.816E+01 0.131E+02 0.998E+03 -.933E+01 -.146E+02 -.100E+04 0.873E+00 0.140E+01 0.575E+01 0.465E-04 -.739E-03 -.740E-04 -.173E+03 0.107E+03 -.290E+03 0.206E+03 -.127E+03 0.289E+03 -.333E+02 0.204E+02 0.463E+00 0.205E-03 -.161E-04 -.112E-01 0.195E+03 -.177E+03 0.111E+04 -.224E+03 0.209E+03 -.112E+04 0.288E+02 -.323E+02 0.141E+02 -.344E-02 0.658E-02 -.239E-02 -.173E+03 0.107E+03 -.290E+03 0.206E+03 -.127E+03 0.289E+03 -.333E+02 0.204E+02 0.463E+00 0.167E-03 -.561E-04 -.104E-01 0.195E+03 -.177E+03 0.111E+04 -.224E+03 0.209E+03 -.112E+04 0.288E+02 -.323E+02 0.141E+02 0.667E-02 -.103E-01 -.377E-02 0.154E+02 -.104E+03 -.767E+03 -.186E+02 0.119E+03 0.800E+03 0.334E+01 -.148E+02 -.331E+02 -.163E-04 0.866E-03 -.134E-01 -.355E+01 0.203E+03 0.128E+04 0.446E+01 -.238E+03 -.132E+04 -.909E+00 0.351E+02 0.396E+02 0.254E-03 0.108E-01 0.668E-02 0.154E+02 -.104E+03 -.767E+03 -.186E+02 0.119E+03 0.800E+03 0.334E+01 -.148E+02 -.331E+02 -.537E-04 0.525E-03 -.136E-01 -.355E+01 0.203E+03 0.128E+04 0.446E+01 -.238E+03 -.132E+04 -.909E+00 0.351E+02 0.396E+02 0.852E-03 -.628E-02 -.196E-02 -.166E+02 -.158E+03 0.157E+03 0.203E+02 0.187E+03 -.196E+03 -.376E+01 -.292E+02 0.399E+02 0.541E-03 0.887E-03 -.962E-02 0.611E+02 0.119E+03 0.552E+03 -.681E+02 -.134E+03 -.523E+03 0.728E+01 0.156E+02 -.293E+02 0.313E-02 0.762E-02 -.185E-01 -.166E+02 -.158E+03 0.157E+03 0.203E+02 0.187E+03 -.196E+03 -.376E+01 -.292E+02 0.399E+02 0.250E-03 -.811E-03 -.103E-01 0.611E+02 0.119E+03 0.552E+03 -.681E+02 -.134E+03 -.523E+03 0.728E+01 0.156E+02 -.293E+02 -.117E-02 -.441E-02 -.158E-02 0.187E+03 0.129E+03 -.252E+03 -.221E+03 -.156E+03 0.248E+03 0.344E+02 0.263E+02 0.367E+01 -.771E-04 0.199E-03 -.105E-01 -.255E+03 -.796E+02 0.993E+03 0.292E+03 0.960E+02 -.995E+03 -.368E+02 -.165E+02 0.159E+01 -.858E-02 -.501E-02 -.787E-02 0.187E+03 0.129E+03 -.252E+03 -.221E+03 -.156E+03 0.248E+03 0.344E+02 0.263E+02 0.367E+01 -.239E-03 0.274E-03 -.115E-01 -.255E+03 -.796E+02 0.993E+03 0.292E+03 0.960E+02 -.995E+03 -.368E+02 -.165E+02 0.159E+01 0.464E-02 0.277E-02 -.223E-02 -.201E+02 -.273E+02 0.219E+03 0.633E+01 0.379E+02 -.256E+03 0.137E+02 -.108E+02 0.373E+02 0.549E-03 0.130E-02 -.924E-02 0.266E+02 0.304E+02 0.581E+03 -.177E+02 -.404E+02 -.553E+03 -.903E+01 0.990E+01 -.285E+02 -.230E-02 0.631E-02 -.800E-02 -.201E+02 -.273E+02 0.219E+03 0.633E+01 0.379E+02 -.256E+03 0.137E+02 -.108E+02 0.373E+02 -.234E-03 -.185E-02 -.790E-02 0.266E+02 0.304E+02 0.581E+03 -.177E+02 -.404E+02 -.553E+03 -.903E+01 0.990E+01 -.285E+02 0.383E-02 -.596E-02 -.107E-01 -.376E+02 0.431E+02 0.628E+02 0.730E+02 -.589E+02 -.697E+02 -.356E+02 0.156E+02 0.708E+01 0.163E-03 -.120E-02 -.843E-02 0.438E+02 -.551E+02 0.763E+03 -.675E+02 0.637E+02 -.752E+03 0.237E+02 -.851E+01 -.114E+02 -.168E-02 -.983E-02 -.737E-02 -.376E+02 0.431E+02 0.628E+02 0.730E+02 -.589E+02 -.697E+02 -.356E+02 0.156E+02 0.708E+01 -.459E-03 0.146E-02 -.860E-02 0.438E+02 -.551E+02 0.763E+03 -.675E+02 0.637E+02 -.752E+03 0.237E+02 -.851E+01 -.114E+02 0.318E-02 0.706E-02 -.718E-02 0.459E+02 -.164E+02 0.202E+03 -.625E+02 0.337E+02 -.173E+03 0.164E+02 -.174E+02 -.291E+02 -.666E-03 0.488E-03 -.577E-02 -.379E+02 -.499E+01 0.499E+03 0.220E+02 -.820E+01 -.473E+03 0.159E+02 0.130E+02 -.261E+02 -.339E-02 0.125E-02 -.120E-01 0.459E+02 -.164E+02 0.202E+03 -.625E+02 0.337E+02 -.173E+03 0.164E+02 -.174E+02 -.291E+02 -.494E-03 -.132E-02 -.130E-01 -.380E+02 -.499E+01 0.499E+03 0.220E+02 -.820E+01 -.473E+03 0.159E+02 0.130E+02 -.261E+02 0.816E-03 -.104E-02 -.509E-02 0.116E+02 0.154E+02 -.754E+03 -.223E+02 -.137E+02 0.781E+03 0.109E+02 -.214E+01 -.268E+02 0.633E-04 -.157E-03 -.130E-01 -.271E+02 -.104E+02 -.104E+04 0.559E+01 0.441E+02 0.104E+04 0.217E+02 -.339E+02 -.279E+01 -.226E-02 0.968E-03 -.109E-01 0.116E+02 0.154E+02 -.754E+03 -.223E+02 -.137E+02 0.781E+03 0.109E+02 -.214E+01 -.268E+02 0.507E-04 -.415E-03 -.129E-01 -.271E+02 -.104E+02 -.104E+04 0.559E+01 0.441E+02 0.104E+04 0.217E+02 -.339E+02 -.279E+01 -.227E-02 0.927E-03 -.110E-01 0.464E+01 -.208E+02 -.810E+03 0.699E+01 0.165E+02 0.840E+03 -.119E+02 0.414E+01 -.310E+02 -.545E-04 -.608E-03 -.131E-01 -.200E+02 0.139E+01 -.103E+04 0.551E+02 0.114E+02 0.103E+04 -.351E+02 -.127E+02 -.564E+01 0.152E-02 -.650E-03 -.115E-01 0.464E+01 -.208E+02 -.810E+03 0.699E+01 0.165E+02 0.840E+03 -.119E+02 0.414E+01 -.310E+02 -.704E-04 -.358E-03 -.131E-01 -.200E+02 0.139E+01 -.103E+04 0.551E+02 0.114E+02 0.103E+04 -.351E+02 -.127E+02 -.564E+01 0.151E-02 -.634E-03 -.114E-01 0.165E+02 -.667E+02 -.106E+04 -.193E+02 0.935E+02 0.103E+04 0.284E+01 -.269E+02 0.350E+02 0.899E-03 -.193E-03 -.770E-02 -.974E+01 0.404E+01 -.492E+03 0.110E+02 -.225E+01 0.521E+03 -.123E+01 -.170E+01 -.291E+02 0.332E-04 -.535E-03 -.122E-01 0.165E+02 -.667E+02 -.106E+04 -.193E+02 0.935E+02 0.103E+04 0.284E+01 -.269E+02 0.350E+02 0.893E-03 -.133E-03 -.771E-02 -.974E+01 0.404E+01 -.492E+03 0.110E+02 -.225E+01 0.521E+03 -.123E+01 -.170E+01 -.291E+02 -.175E-04 -.335E-03 -.116E-01 0.367E+01 -.260E+02 -.481E+02 -.542E+01 0.299E+02 0.550E+02 0.178E+01 -.386E+01 -.696E+01 0.108E-04 0.149E-03 -.155E-02 0.130E+01 0.165E+02 0.181E+03 0.827E+00 -.195E+02 -.186E+03 -.210E+01 0.292E+01 0.563E+01 -.706E-03 0.127E-02 -.811E-03 0.367E+01 -.260E+02 -.481E+02 -.542E+01 0.299E+02 0.550E+02 0.178E+01 -.386E+01 -.696E+01 -.377E-04 -.870E-04 -.134E-02 0.130E+01 0.165E+02 0.181E+03 0.827E+00 -.195E+02 -.186E+03 -.210E+01 0.292E+01 0.563E+01 0.168E-02 -.177E-02 -.234E-02 -.515E+02 0.368E+02 0.179E+02 0.576E+02 -.422E+02 -.166E+02 -.602E+01 0.545E+01 -.134E+01 0.139E-03 0.242E-03 -.146E-02 0.451E+02 -.200E+02 0.123E+03 -.506E+02 0.248E+02 -.125E+03 0.558E+01 -.458E+01 0.166E+01 -.258E-03 0.142E-02 -.198E-02 -.515E+02 0.368E+02 0.179E+02 0.576E+02 -.422E+02 -.166E+02 -.602E+01 0.545E+01 -.134E+01 -.246E-04 -.319E-03 -.137E-02 0.451E+02 -.200E+02 0.123E+03 -.506E+02 0.248E+02 -.125E+03 0.558E+01 -.458E+01 0.166E+01 0.404E-03 -.114E-02 -.972E-03 0.527E+02 0.309E+02 0.228E+02 -.597E+02 -.347E+02 -.234E+02 0.707E+01 0.387E+01 0.466E+00 -.978E-04 -.257E-03 -.144E-02 -.299E+02 -.266E+02 0.124E+03 0.354E+02 0.302E+02 -.124E+03 -.555E+01 -.384E+01 -.498E-01 -.700E-03 -.130E-02 -.736E-03 0.527E+02 0.309E+02 0.228E+02 -.597E+02 -.347E+02 -.234E+02 0.707E+01 0.387E+01 0.466E+00 -.178E-03 0.187E-03 -.141E-02 -.299E+02 -.266E+02 0.124E+03 0.354E+02 0.302E+02 -.124E+03 -.555E+01 -.384E+01 -.498E-01 0.806E-03 0.124E-02 -.186E-02 0.194E+02 -.512E+02 -.214E+02 -.211E+02 0.587E+02 0.245E+02 0.161E+01 -.735E+01 -.309E+01 0.144E-04 -.567E-04 -.134E-02 -.152E+02 0.262E+02 0.189E+03 0.162E+02 -.319E+02 -.194E+03 -.101E+01 0.588E+01 0.456E+01 -.809E-03 -.270E-02 -.119E-02 0.194E+02 -.512E+02 -.214E+02 -.211E+02 0.587E+02 0.245E+02 0.161E+01 -.735E+01 -.309E+01 -.603E-04 0.235E-03 -.157E-02 -.152E+02 0.262E+02 0.189E+03 0.162E+02 -.319E+02 -.194E+03 -.101E+01 0.588E+01 0.456E+01 0.570E-03 0.144E-02 -.825E-03 -.622E+02 0.176E+01 0.661E+02 0.695E+02 -.251E+01 -.680E+02 -.744E+01 0.808E+00 0.201E+01 0.168E-03 0.118E-03 -.904E-03 0.746E+00 -.971E+00 0.161E+03 -.387E+01 0.155E+01 -.167E+03 0.313E+01 -.485E+00 0.521E+01 -.152E-02 0.358E-03 -.280E-02 -.622E+02 0.176E+01 0.661E+02 0.695E+02 -.251E+01 -.680E+02 -.744E+01 0.808E+00 0.201E+01 -.102E-03 -.193E-03 -.230E-02 0.744E+00 -.970E+00 0.161E+03 -.387E+01 0.155E+01 -.167E+03 0.313E+01 -.485E+00 0.521E+01 0.439E-03 -.120E-03 -.542E-03 0.361E+02 0.364E+02 0.867E+02 -.391E+02 -.409E+02 -.908E+02 0.319E+01 0.449E+01 0.421E+01 -.877E-04 -.540E-04 -.725E-03 -.642E+02 -.367E+02 0.106E+03 0.713E+02 0.407E+02 -.107E+03 -.715E+01 -.382E+01 0.103E+01 -.155E-03 -.808E-04 -.175E-02 0.361E+02 0.364E+02 0.867E+02 -.391E+02 -.409E+02 -.908E+02 0.319E+01 0.449E+01 0.421E+01 0.143E-03 0.603E-04 -.262E-02 -.642E+02 -.367E+02 0.106E+03 0.713E+02 0.407E+02 -.107E+03 -.715E+01 -.382E+01 0.103E+01 0.137E-04 0.482E-04 -.924E-03 0.113E+02 -.162E+02 -.574E+02 -.126E+02 0.203E+02 0.526E+02 0.139E+01 -.400E+01 0.470E+01 0.206E-04 0.254E-04 -.212E-02 0.222E+02 0.771E+02 -.190E+03 -.249E+02 -.846E+02 0.191E+03 0.260E+01 0.763E+01 -.132E+01 -.252E-03 -.146E-03 -.145E-02 0.113E+02 -.162E+02 -.574E+02 -.126E+02 0.203E+02 0.526E+02 0.139E+01 -.400E+01 0.470E+01 0.184E-04 -.271E-04 -.208E-02 0.222E+02 0.771E+02 -.190E+03 -.249E+02 -.846E+02 0.191E+03 0.260E+01 0.763E+01 -.132E+01 -.252E-03 -.144E-03 -.147E-02 -.363E+02 0.222E+02 -.906E+02 0.411E+02 -.258E+02 0.886E+02 -.488E+01 0.377E+01 0.213E+01 0.187E-04 0.472E-04 -.216E-02 -.810E+02 0.325E+01 -.163E+03 0.889E+02 -.369E+01 0.162E+03 -.802E+01 0.593E+00 0.114E+01 0.618E-04 0.670E-04 -.175E-02 -.363E+02 0.222E+02 -.906E+02 0.411E+02 -.258E+02 0.886E+02 -.488E+01 0.377E+01 0.213E+01 0.131E-04 -.113E-04 -.216E-02 -.810E+02 0.325E+01 -.163E+03 0.889E+02 -.369E+01 0.162E+03 -.802E+01 0.593E+00 0.114E+01 0.597E-04 0.611E-04 -.177E-02 0.372E+02 0.161E+02 -.109E+03 -.420E+02 -.193E+02 0.107E+03 0.504E+01 0.341E+01 0.192E+01 -.217E-04 0.189E-05 -.222E-02 0.726E+02 -.202E+02 -.210E+03 -.798E+02 0.220E+02 0.214E+03 0.721E+01 -.176E+01 -.340E+01 0.118E-04 -.357E-04 -.146E-02 0.372E+02 0.161E+02 -.109E+03 -.420E+02 -.193E+02 0.107E+03 0.504E+01 0.341E+01 0.192E+01 -.225E-04 0.524E-04 -.222E-02 0.726E+02 -.202E+02 -.210E+03 -.798E+02 0.220E+02 0.214E+03 0.721E+01 -.176E+01 -.340E+01 0.108E-04 -.324E-04 -.144E-02 -.287E+01 -.448E+02 -.632E+02 0.381E+01 0.508E+02 0.576E+02 -.918E+00 -.582E+01 0.538E+01 -.286E-04 0.485E-05 -.218E-02 0.178E+01 0.484E+02 -.125E+03 -.309E+01 -.542E+02 0.120E+03 0.124E+01 0.582E+01 0.410E+01 0.893E-04 -.121E-03 -.212E-02 -.287E+01 -.448E+02 -.632E+02 0.381E+01 0.508E+02 0.576E+02 -.918E+00 -.582E+01 0.538E+01 -.342E-04 0.516E-04 -.223E-02 0.178E+01 0.484E+02 -.125E+03 -.309E+01 -.542E+02 0.120E+03 0.124E+01 0.582E+01 0.410E+01 0.868E-04 -.131E-03 -.209E-02 0.659E+02 0.235E+02 -.228E+03 -.720E+02 -.260E+02 0.232E+03 0.612E+01 0.270E+01 -.457E+01 -.175E-03 -.146E-03 -.330E-03 0.354E+02 0.590E+01 -.167E+02 -.418E+02 -.684E+01 0.124E+02 0.643E+01 0.972E+00 0.428E+01 0.158E-04 -.440E-04 -.190E-02 0.659E+02 0.235E+02 -.228E+03 -.720E+02 -.260E+02 0.232E+03 0.612E+01 0.270E+01 -.457E+01 -.177E-03 -.140E-03 -.331E-03 0.354E+02 0.590E+01 -.167E+02 -.418E+02 -.684E+01 0.124E+02 0.643E+01 0.972E+00 0.428E+01 -.254E-05 -.562E-05 -.178E-02 -.685E+02 0.162E+02 -.222E+03 0.753E+02 -.187E+02 0.226E+03 -.687E+01 0.247E+01 -.370E+01 0.290E-03 -.560E-04 -.484E-03 -.333E+02 0.517E+01 -.167E+02 0.394E+02 -.623E+01 0.123E+02 -.612E+01 0.969E+00 0.436E+01 0.919E-06 -.957E-05 -.176E-02 -.685E+02 0.162E+02 -.222E+03 0.753E+02 -.187E+02 0.226E+03 -.687E+01 0.247E+01 -.370E+01 0.290E-03 -.619E-04 -.484E-03 -.333E+02 0.517E+01 -.167E+02 0.394E+02 -.623E+01 0.123E+02 -.612E+01 0.969E+00 0.436E+01 0.299E-05 -.488E-04 -.190E-02 ----------------------------------------------------------------------------------------------- -.187E+02 0.103E+03 0.644E+02 -.270E-12 -.183E-12 0.231E-12 0.187E+02 -.103E+03 -.639E+02 0.267E-02 -.367E-02 -.487E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11939 -0.06821 15.19628 0.151537 -0.164746 -0.152400 3.48584 4.88209 15.19628 0.151537 -0.164746 -0.152400 6.79750 9.12364 21.07953 -0.086899 -0.179575 0.282556 3.19226 4.17335 21.07953 -0.086899 -0.179575 0.282556 3.18144 8.08463 18.58151 -0.175231 0.040812 0.217478 3.90074 1.79678 12.49865 -0.297783 -0.108835 -0.105790 6.78668 3.13433 18.58151 -0.175231 0.040812 0.217478 0.29551 6.74707 12.49865 -0.297783 -0.108835 -0.105790 0.81677 2.28191 18.70056 -0.165642 -0.004982 -0.098435 6.51889 7.84091 12.27956 0.321369 -0.384924 0.101239 4.42201 7.23221 18.70056 -0.165642 -0.004982 -0.098435 2.91366 2.89062 12.27956 0.321369 -0.384924 0.101239 3.07262 8.85825 19.89758 0.060108 0.190466 0.156808 3.92498 0.81496 11.42581 0.004657 0.265778 0.324532 6.67785 3.90796 19.89758 0.060108 0.190466 0.156808 0.31975 5.76525 11.42581 0.004657 0.265778 0.324532 3.30457 8.97568 17.43848 -0.056078 -0.159277 0.238291 3.53625 1.09058 13.84982 0.223516 0.231290 -0.133510 6.90980 4.02539 17.43848 -0.056078 -0.159277 0.238291 -0.06898 6.04087 13.84982 0.223516 0.231290 -0.133510 1.98387 7.19672 18.54878 0.258499 -0.022384 -0.012716 5.26415 2.40865 12.73927 -0.174241 -0.079971 -0.196471 5.58910 2.24642 18.54878 0.258499 -0.022384 -0.012716 1.65891 7.35894 12.73927 -0.174241 -0.079971 -0.196471 1.46522 0.87223 16.34907 -0.112908 -0.176486 0.031462 5.40518 9.03179 14.29398 -0.060626 -0.118780 -0.035438 5.07046 5.82252 16.34907 -0.112908 -0.176486 0.031462 1.79995 4.08150 14.29398 -0.060626 -0.118780 -0.035438 2.32434 4.93100 16.96350 -0.123888 -0.134800 0.186159 4.87473 4.81437 13.78359 0.022158 0.114717 -0.090454 5.92957 -0.01930 16.96350 -0.123888 -0.134800 0.186159 1.26949 9.76466 13.78359 0.022158 0.114717 -0.090454 0.56265 7.82538 15.76011 -0.135059 -0.050844 -0.124713 6.69529 1.95925 14.78246 -0.056333 -0.151322 0.081590 4.16789 2.87509 15.76011 -0.135059 -0.050844 -0.124713 3.09006 6.90954 14.78246 -0.056333 -0.151322 0.081590 1.06542 0.52349 20.50000 0.178810 -0.429342 0.088601 1.07374 8.07247 22.35211 0.241093 -0.262468 0.002320 4.67065 5.47378 20.50000 0.178810 -0.429342 0.088601 4.67897 3.12218 22.35211 0.241093 -0.262468 0.002320 1.52578 5.28208 20.72211 -0.258726 -0.149395 -0.102069 1.97085 2.59740 22.00051 -0.023932 0.096593 0.022884 5.13102 0.33178 20.72211 -0.258726 -0.149395 -0.102069 5.57609 7.54769 22.00051 -0.023932 0.096593 0.022884 3.12912 5.35079 23.06270 -0.001475 -0.178255 0.047543 3.25563 2.97593 19.47853 0.068185 0.105321 0.070981 6.73435 0.40050 23.06270 -0.001475 -0.178255 0.047543 6.86086 7.92622 19.47853 0.068185 0.105321 0.070981 1.26619 1.31423 17.19767 0.005111 0.026442 -0.076343 5.72632 8.59243 13.43145 0.039893 -0.053803 0.038854 4.87143 6.26453 17.19767 0.005111 0.026442 -0.076343 2.12109 3.64213 13.43145 0.039893 -0.053803 0.038854 2.17816 0.22866 16.53679 0.013454 0.039488 0.012909 4.65763 9.65293 14.05681 0.095439 0.186203 -0.017785 5.78340 5.17896 16.53679 0.013454 0.039488 0.012909 1.05240 4.70263 14.05681 0.095439 0.186203 -0.017785 1.45349 4.47604 16.91640 0.124436 0.068985 -0.184317 5.71743 5.37652 13.78611 -0.122761 -0.248155 -0.116442 5.05873 9.42634 16.91640 0.124436 0.068985 -0.184317 2.11219 0.42622 13.78611 -0.122761 -0.248155 -0.116442 2.11386 5.81251 17.33711 0.000210 0.087963 -0.049174 5.02357 4.03081 13.18617 0.010923 0.140123 0.111351 5.71910 0.86221 17.33711 0.000210 0.087963 -0.049174 1.41833 8.98111 13.18617 0.010923 0.140123 0.111351 1.51305 7.71592 15.49223 -0.231151 0.082498 0.128789 6.16980 2.05631 13.89882 -0.002446 0.074332 -0.069070 5.11828 2.76562 15.49223 -0.231151 0.082498 0.128789 2.56456 7.00660 13.89882 -0.002446 0.074332 -0.069070 0.11276 7.16790 15.12859 0.233376 0.110449 0.121270 0.34040 2.41933 14.64554 -0.053892 0.143084 -0.020400 3.71799 2.21760 15.12859 0.233376 0.110449 0.121270 3.94564 7.36963 14.64554 -0.053892 0.143084 -0.020400 0.85161 1.16963 19.73553 0.054752 0.075485 -0.079324 0.78067 7.14917 22.50970 -0.085451 0.142297 -0.100962 4.45685 6.11993 19.73553 0.054752 0.075485 -0.079324 4.38591 2.19887 22.50970 -0.085451 0.142297 -0.100962 1.82761 9.83252 20.15541 -0.035746 0.185457 0.122743 2.04184 7.98417 22.21505 -0.200212 0.157305 -0.265995 5.43285 4.88223 20.15541 -0.035746 0.185457 0.122743 5.64708 3.03388 22.21505 -0.200212 0.157305 -0.265995 0.71822 4.73694 20.39438 0.244188 0.187459 -0.025578 1.10220 2.80177 22.39791 0.107976 0.040138 0.032123 4.32346 -0.21335 20.39438 0.244188 0.187459 -0.025578 4.70743 7.75206 22.39791 0.107976 0.040138 0.032123 1.63482 5.99518 20.05011 0.043005 0.131198 -0.213906 1.77506 1.79104 21.43158 -0.035631 0.030434 -0.051025 5.24006 1.04489 20.05011 0.043005 0.131198 -0.213906 5.38030 6.74134 21.43158 -0.035631 0.030434 -0.051025 2.40319 5.01059 23.62729 0.010164 0.118653 -0.070591 2.44187 2.85178 18.92834 -0.012347 0.047953 0.043580 6.00843 0.06030 23.62729 0.010164 0.118653 -0.070591 6.04711 7.80207 18.92834 -0.012347 0.047953 0.043580 0.33312 0.09534 23.52468 -0.002963 0.018742 -0.056496 0.45232 7.80122 18.90232 -0.001438 -0.081320 -0.014660 3.93836 5.04563 23.52468 -0.002963 0.018742 -0.056496 4.05755 2.85092 18.90232 -0.001438 -0.081320 -0.014660 ----------------------------------------------------------------------------------- total drift: -0.001730 0.000671 -0.001024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0651553902 eV energy without entropy= -503.0330793071 energy(sigma->0) = -503.04911735 d Force = 0.2439750E-01[-0.515E-02, 0.539E-01] d Energy = 0.2422515E-01 0.172E-03 d Force = 0.7477618E+02[ 0.763E+02, 0.733E+02] d Ewald = 0.7477698E+02-0.799E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4699126E-01 (-0.1376725E+01) number of electron 320.0000001 magnetization augmentation part 24.2734916 magnetization free energy = -0.498050267004E+03 energy without entropy= -0.498028288610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1116026E+00 (-0.3206292E-01) number of electron 320.0000001 magnetization augmentation part 23.9942299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1454 0.1454 free energy = -0.498161869618E+03 energy without entropy= -0.498104391128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8252163E-01 (-0.3925560E-01) number of electron 320.0000001 magnetization augmentation part 24.2710074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5998 1.0957 0.1039 free energy = -0.498079347992E+03 energy without entropy= -0.498058573424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3570917E-02 (-0.9318128E-03) number of electron 320.0000001 magnetization augmentation part 24.2713040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 0.1046 0.9870 1.9350 free energy = -0.498075777075E+03 energy without entropy= -0.498055024389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4973710E-02 (-0.4968717E-02) number of electron 320.0000001 magnetization augmentation part 24.2622992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 2.1520 0.9950 0.1045 0.1976 free energy = -0.498080750785E+03 energy without entropy= -0.498058168517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9747668E-02 (-0.2448255E-02) number of electron 320.0000001 magnetization augmentation part 24.2681674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 2.2698 0.9012 0.9012 0.1046 0.1816 free energy = -0.498071003117E+03 energy without entropy= -0.498047594590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1105619E-02 (-0.1252398E-03) number of electron 320.0000001 magnetization augmentation part 24.2604715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 2.3206 1.0617 1.0617 0.8440 0.1046 0.1792 free energy = -0.498069897498E+03 energy without entropy= -0.498042962915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3609945E-03 (-0.7052519E-04) number of electron 320.0000001 magnetization augmentation part 24.2506000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 2.1511 1.3618 1.3618 0.8814 0.8814 0.1046 0.1787 free energy = -0.498069536503E+03 energy without entropy= -0.498038221970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3793656E-04 (-0.1289540E-03) number of electron 320.0000001 magnetization augmentation part 24.2519460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 1.9103 1.7609 1.7609 0.8607 0.8381 0.8381 0.1046 0.1786 free energy = -0.498069574440E+03 energy without entropy= -0.498038647466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3264151E-05 (-0.1646285E-03) number of electron 320.0000001 magnetization augmentation part 24.2523543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 2.0592 1.9855 1.3398 1.3398 0.9663 0.9663 0.5664 0.1046 0.1786 free energy = -0.498069571176E+03 energy without entropy= -0.498038833424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4016084E-04 (-0.5427085E-04) number of electron 320.0000001 magnetization augmentation part 24.2503828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.2578 1.7733 1.7733 1.3575 0.9220 0.9131 0.9131 0.1046 0.1786 0.5237 free energy = -0.498069531015E+03 energy without entropy= -0.498037915299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1133558E-06 (-0.3101291E-05) number of electron 320.0000001 magnetization augmentation part 24.2503828 magnetization free energy = -0.498069531128E+03 energy without entropy= -0.498038157176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4070 2 -41.4070 3 -44.8921 4 -44.8921 5 -99.8221 6 -96.0949 7 -99.8222 8 -96.0950 9 -79.6810 10 -75.8370 11 -79.6810 12 -75.8369 13 -79.6635 14 -75.5332 15 -79.6635 16 -75.5332 17 -79.1760 18 -76.1269 19 -79.1760 20 -76.1269 21 -79.4878 22 -76.0615 23 -79.4878 24 -76.0615 25 -78.2659 26 -77.0109 27 -78.2658 28 -77.0109 29 -78.5940 30 -76.3240 31 -78.5940 32 -76.3240 33 -77.2559 34 -77.3874 35 -77.2558 36 -77.3874 37 -80.5009 38 -81.5853 39 -80.5009 40 -81.5853 41 -80.4420 42 -81.0960 43 -80.4420 44 -81.0960 45 -81.6574 46 -79.9696 47 -81.6574 48 -79.9696 49 -42.2209 50 -39.7382 51 -42.2209 52 -39.7382 53 -42.0173 54 -40.2024 55 -42.0173 56 -40.2025 57 -42.2791 58 -39.4353 59 -42.2791 60 -39.4353 61 -42.3100 62 -39.6614 63 -42.3100 64 -39.6615 65 -40.8971 66 -39.8539 67 -40.8972 68 -39.8540 69 -40.2578 70 -41.1280 71 -40.2578 72 -41.1280 73 -43.2121 74 -45.2028 75 -43.2121 76 -45.2028 77 -43.4327 78 -45.2787 79 -43.4327 80 -45.2787 81 -43.2523 82 -45.1007 83 -43.2523 84 -45.1007 85 -43.9004 86 -44.0186 87 -43.9004 88 -44.0186 89 -45.4601 90 -43.2862 91 -45.4601 92 -43.2862 93 -45.3145 94 -43.1172 95 -45.3145 96 -43.1172 E-fermi : -1.9690 XC(G=0): -4.3838 alpha+bet : -3.1374 Fermi energy: -1.9690411950 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2281 2.00000 2 -28.2126 2.00000 3 -26.4041 2.00000 4 -26.3605 2.00000 5 -26.2071 2.00000 6 -26.1696 2.00000 7 -25.7482 2.00000 8 -25.7428 2.00000 9 -25.1616 2.00000 10 -25.0526 2.00000 11 -24.9747 2.00000 12 -24.9646 2.00000 13 -24.5790 2.00000 14 -24.5662 2.00000 15 -24.4689 2.00000 16 -24.4523 2.00000 17 -24.1649 2.00000 18 -24.1532 2.00000 19 -24.0391 2.00000 20 -24.0183 2.00000 21 -23.8903 2.00000 22 -23.7916 2.00000 23 -23.3184 2.00000 24 -23.2838 2.00000 25 -23.0238 2.00000 26 -23.0059 2.00000 27 -22.0917 2.00000 28 -22.0681 2.00000 29 -21.7776 2.00000 30 -21.7672 2.00000 31 -21.5705 2.00000 32 -21.4999 2.00000 33 -21.0658 2.00000 34 -20.9508 2.00000 35 -20.3894 2.00000 36 -20.3859 2.00000 37 -20.3212 2.00000 38 -20.3054 2.00000 39 -20.1469 2.00000 40 -20.0018 2.00000 41 -14.6301 2.00000 42 -14.1733 2.00000 43 -14.0591 2.00000 44 -14.0037 2.00000 45 -13.9500 2.00000 46 -13.9293 2.00000 47 -13.5048 2.00000 48 -13.4553 2.00000 49 -13.3151 2.00000 50 -13.0970 2.00000 51 -13.0628 2.00000 52 -12.7797 2.00000 53 -12.6084 2.00000 54 -12.5047 2.00000 55 -11.8569 2.00000 56 -11.7272 2.00000 57 -11.5822 2.00000 58 -11.5002 2.00000 59 -11.3660 2.00000 60 -11.3507 2.00000 61 -11.2718 2.00000 62 -11.2493 2.00000 63 -11.0476 2.00000 64 -10.9996 2.00000 65 -10.9364 2.00000 66 -10.7995 2.00000 67 -10.7489 2.00000 68 -10.6499 2.00000 69 -10.5548 2.00000 70 -10.5217 2.00000 71 -10.3634 2.00000 72 -10.3193 2.00000 73 -10.1092 2.00000 74 -10.0703 2.00000 75 -10.0155 2.00000 76 -9.9264 2.00000 77 -9.8516 2.00000 78 -9.7659 2.00000 79 -9.6407 2.00000 80 -9.6094 2.00000 81 -9.5738 2.00000 82 -9.5546 2.00000 83 -9.3964 2.00000 84 -9.3234 2.00000 85 -9.0501 2.00000 86 -8.7363 2.00000 87 -8.6926 2.00000 88 -8.6140 2.00000 89 -8.5556 2.00000 90 -8.5244 2.00000 91 -8.4767 2.00000 92 -8.3746 2.00000 93 -8.3574 2.00000 94 -8.1840 2.00000 95 -8.1752 2.00000 96 -8.0922 2.00000 97 -8.0600 2.00000 98 -8.0340 2.00000 99 -7.9812 2.00000 100 -7.9764 2.00000 101 -7.8846 2.00000 102 -7.8447 2.00000 103 -7.8385 2.00000 104 -7.7968 2.00000 105 -7.7201 2.00000 106 -7.7140 2.00000 107 -7.6150 2.00000 108 -7.5589 2.00000 109 -7.5386 2.00000 110 -7.5030 2.00000 111 -7.4894 2.00000 112 -7.3818 2.00000 113 -7.2847 2.00000 114 -7.1157 2.00000 115 -7.0583 2.00000 116 -6.9849 2.00000 117 -6.9019 2.00000 118 -6.8334 2.00000 119 -6.6766 2.00000 120 -6.6465 2.00000 121 -6.5907 2.00000 122 -6.5842 2.00000 123 -6.4047 2.00000 124 -6.3831 2.00000 125 -6.2879 2.00000 126 -6.0775 2.00000 127 -5.9379 2.00000 128 -5.9281 2.00000 129 -5.8217 2.00000 130 -5.7861 2.00000 131 -5.7593 2.00000 132 -5.7297 2.00000 133 -5.4905 2.00000 134 -5.4020 2.00000 135 -5.2244 2.00000 136 -5.2244 2.00000 137 -4.8473 2.00000 138 -4.8194 2.00000 139 -4.7335 2.00000 140 -4.5402 2.00000 141 -4.4943 2.00000 142 -4.3708 2.00000 143 -4.3641 2.00000 144 -4.2910 2.00000 145 -4.1801 2.00000 146 -4.0844 2.00000 147 -3.9698 2.00000 148 -3.8765 2.00000 149 -3.8460 2.00000 150 -3.8383 2.00000 151 -3.7285 2.00000 152 -3.7284 2.00000 153 -3.2795 2.00000 154 -3.2225 2.00000 155 -2.4748 2.00000 156 -2.4012 2.00000 157 -2.3245 2.00000 158 -2.2209 2.00000 159 -2.1627 2.00000 160 -2.0275 1.90186 161 -1.9923 1.48858 162 -1.0329 0.00000 163 -0.6888 0.00000 164 -0.2229 0.00000 165 0.5717 0.00000 166 0.7234 0.00000 167 0.7910 0.00000 168 1.1600 0.00000 169 1.4174 0.00000 170 1.5422 0.00000 171 1.8131 0.00000 172 1.8921 0.00000 173 2.1604 0.00000 174 2.1776 0.00000 175 2.3571 0.00000 176 2.4450 0.00000 177 2.6733 0.00000 178 2.7153 0.00000 179 2.7422 0.00000 180 2.7842 0.00000 181 2.8611 0.00000 182 3.0618 0.00000 183 3.0749 0.00000 184 3.2346 0.00000 185 3.3035 0.00000 186 3.4994 0.00000 187 3.5866 0.00000 188 3.6105 0.00000 189 3.7606 0.00000 190 3.7656 0.00000 191 3.8087 0.00000 192 3.8407 0.00000 193 4.0265 0.00000 194 4.0856 0.00000 195 4.0946 0.00000 196 4.1674 0.00000 197 4.1696 0.00000 198 4.3181 0.00000 199 4.3253 0.00000 200 4.4498 0.00000 201 4.4648 0.00000 202 4.5433 0.00000 203 4.5852 0.00000 204 4.7277 0.00000 205 4.7831 0.00000 206 4.8324 0.00000 207 4.9516 0.00000 208 4.9633 0.00000 209 5.0842 0.00000 210 5.1754 0.00000 211 5.2407 0.00000 212 5.3132 0.00000 213 5.3449 0.00000 214 5.3947 0.00000 215 5.4212 0.00000 216 5.5430 0.00000 217 5.5766 0.00000 218 5.6132 0.00000 219 5.6322 0.00000 220 5.7303 0.00000 221 5.7397 0.00000 222 5.8495 0.00000 223 5.8995 0.00000 224 5.9463 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2219 2.00000 2 -28.2141 2.00000 3 -26.3934 2.00000 4 -26.3717 2.00000 5 -26.1965 2.00000 6 -26.1778 2.00000 7 -25.7488 2.00000 8 -25.7461 2.00000 9 -25.1222 2.00000 10 -25.0534 2.00000 11 -25.0123 2.00000 12 -24.9982 2.00000 13 -24.6275 2.00000 14 -24.6213 2.00000 15 -24.4642 2.00000 16 -24.4559 2.00000 17 -24.1387 2.00000 18 -24.1300 2.00000 19 -23.9982 2.00000 20 -23.9706 2.00000 21 -23.8608 2.00000 22 -23.7992 2.00000 23 -23.3177 2.00000 24 -23.3004 2.00000 25 -23.0142 2.00000 26 -23.0047 2.00000 27 -22.0857 2.00000 28 -22.0734 2.00000 29 -21.7948 2.00000 30 -21.7881 2.00000 31 -21.5357 2.00000 32 -21.4997 2.00000 33 -21.0355 2.00000 34 -20.9804 2.00000 35 -20.3781 2.00000 36 -20.3752 2.00000 37 -20.3420 2.00000 38 -20.3274 2.00000 39 -20.0987 2.00000 40 -20.0289 2.00000 41 -14.6329 2.00000 42 -14.4518 2.00000 43 -14.0455 2.00000 44 -14.0184 2.00000 45 -13.9291 2.00000 46 -13.9219 2.00000 47 -13.4899 2.00000 48 -13.4796 2.00000 49 -13.2749 2.00000 50 -13.1590 2.00000 51 -12.9800 2.00000 52 -12.8721 2.00000 53 -12.6425 2.00000 54 -12.3351 2.00000 55 -11.9017 2.00000 56 -11.8458 2.00000 57 -11.4677 2.00000 58 -11.4350 2.00000 59 -11.3384 2.00000 60 -11.1839 2.00000 61 -11.1370 2.00000 62 -11.1357 2.00000 63 -10.9903 2.00000 64 -10.9467 2.00000 65 -10.8600 2.00000 66 -10.8437 2.00000 67 -10.8056 2.00000 68 -10.7435 2.00000 69 -10.5757 2.00000 70 -10.5247 2.00000 71 -10.4066 2.00000 72 -10.3881 2.00000 73 -10.0995 2.00000 74 -10.0192 2.00000 75 -9.9934 2.00000 76 -9.9308 2.00000 77 -9.8351 2.00000 78 -9.7777 2.00000 79 -9.6828 2.00000 80 -9.6020 2.00000 81 -9.5400 2.00000 82 -9.5073 2.00000 83 -9.3892 2.00000 84 -9.3268 2.00000 85 -9.0177 2.00000 86 -8.7476 2.00000 87 -8.6946 2.00000 88 -8.6391 2.00000 89 -8.6050 2.00000 90 -8.5568 2.00000 91 -8.5081 2.00000 92 -8.4121 2.00000 93 -8.3035 2.00000 94 -8.2956 2.00000 95 -8.1504 2.00000 96 -8.1462 2.00000 97 -8.0617 2.00000 98 -8.0489 2.00000 99 -8.0160 2.00000 100 -7.9685 2.00000 101 -7.8880 2.00000 102 -7.8605 2.00000 103 -7.8364 2.00000 104 -7.8078 2.00000 105 -7.7039 2.00000 106 -7.6742 2.00000 107 -7.6341 2.00000 108 -7.5759 2.00000 109 -7.5020 2.00000 110 -7.5011 2.00000 111 -7.4550 2.00000 112 -7.3649 2.00000 113 -7.3609 2.00000 114 -7.2332 2.00000 115 -6.9734 2.00000 116 -6.9302 2.00000 117 -6.9256 2.00000 118 -6.8587 2.00000 119 -6.7128 2.00000 120 -6.6709 2.00000 121 -6.5955 2.00000 122 -6.5698 2.00000 123 -6.3635 2.00000 124 -6.3448 2.00000 125 -6.1921 2.00000 126 -6.1107 2.00000 127 -6.0478 2.00000 128 -5.9983 2.00000 129 -5.8537 2.00000 130 -5.8494 2.00000 131 -5.7572 2.00000 132 -5.7357 2.00000 133 -5.4718 2.00000 134 -5.4184 2.00000 135 -5.2044 2.00000 136 -5.2035 2.00000 137 -4.8856 2.00000 138 -4.8528 2.00000 139 -4.7238 2.00000 140 -4.6609 2.00000 141 -4.4440 2.00000 142 -4.3854 2.00000 143 -4.2986 2.00000 144 -4.2607 2.00000 145 -4.1759 2.00000 146 -4.1293 2.00000 147 -3.9479 2.00000 148 -3.9090 2.00000 149 -3.8358 2.00000 150 -3.8309 2.00000 151 -3.7336 2.00000 152 -3.7322 2.00000 153 -3.2640 2.00000 154 -3.2336 2.00000 155 -2.4509 2.00000 156 -2.4155 2.00000 157 -2.1999 2.00000 158 -2.1721 2.00000 159 -2.0251 1.88744 160 -2.0068 1.71459 161 -1.9260 0.22319 162 -1.0421 0.00000 163 -0.5687 0.00000 164 -0.0993 0.00000 165 -0.0485 0.00000 166 0.5382 0.00000 167 0.6518 0.00000 168 1.1521 0.00000 169 1.3068 0.00000 170 1.6483 0.00000 171 1.9107 0.00000 172 1.9452 0.00000 173 2.2313 0.00000 174 2.3489 0.00000 175 2.4874 0.00000 176 2.5688 0.00000 177 2.5747 0.00000 178 2.7537 0.00000 179 2.8860 0.00000 180 2.9588 0.00000 181 3.0742 0.00000 182 3.1783 0.00000 183 3.2045 0.00000 184 3.3523 0.00000 185 3.3608 0.00000 186 3.4091 0.00000 187 3.4756 0.00000 188 3.5762 0.00000 189 3.5902 0.00000 190 3.6585 0.00000 191 3.7780 0.00000 192 3.7900 0.00000 193 3.9305 0.00000 194 3.9832 0.00000 195 4.1009 0.00000 196 4.1600 0.00000 197 4.1621 0.00000 198 4.3183 0.00000 199 4.4668 0.00000 200 4.4940 0.00000 201 4.6096 0.00000 202 4.6470 0.00000 203 4.7055 0.00000 204 4.7480 0.00000 205 4.8185 0.00000 206 4.8555 0.00000 207 4.9014 0.00000 208 4.9656 0.00000 209 5.0301 0.00000 210 5.1544 0.00000 211 5.1592 0.00000 212 5.2464 0.00000 213 5.3074 0.00000 214 5.3758 0.00000 215 5.4049 0.00000 216 5.4954 0.00000 217 5.5225 0.00000 218 5.5560 0.00000 219 5.5922 0.00000 220 5.6884 0.00000 221 5.7557 0.00000 222 5.7804 0.00000 223 5.8403 0.00000 224 5.8690 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2204 2.00000 2 -28.2204 2.00000 3 -26.3844 2.00000 4 -26.3844 2.00000 5 -26.1864 2.00000 6 -26.1864 2.00000 7 -25.7457 2.00000 8 -25.7457 2.00000 9 -25.1107 2.00000 10 -25.1107 2.00000 11 -24.9660 2.00000 12 -24.9660 2.00000 13 -24.5736 2.00000 14 -24.5736 2.00000 15 -24.4607 2.00000 16 -24.4606 2.00000 17 -24.1547 2.00000 18 -24.1547 2.00000 19 -24.0451 2.00000 20 -24.0450 2.00000 21 -23.8258 2.00000 22 -23.8258 2.00000 23 -23.3023 2.00000 24 -23.3023 2.00000 25 -23.0156 2.00000 26 -23.0156 2.00000 27 -22.0808 2.00000 28 -22.0808 2.00000 29 -21.7723 2.00000 30 -21.7723 2.00000 31 -21.5339 2.00000 32 -21.5339 2.00000 33 -21.0132 2.00000 34 -21.0132 2.00000 35 -20.3872 2.00000 36 -20.3871 2.00000 37 -20.3154 2.00000 38 -20.3153 2.00000 39 -20.0683 2.00000 40 -20.0683 2.00000 41 -14.4508 2.00000 42 -14.4508 2.00000 43 -14.0342 2.00000 44 -14.0342 2.00000 45 -13.9332 2.00000 46 -13.9332 2.00000 47 -13.4427 2.00000 48 -13.4427 2.00000 49 -13.1405 2.00000 50 -13.1405 2.00000 51 -12.9035 2.00000 52 -12.9035 2.00000 53 -12.6988 2.00000 54 -12.6988 2.00000 55 -11.6469 2.00000 56 -11.6469 2.00000 57 -11.5455 2.00000 58 -11.5455 2.00000 59 -11.4650 2.00000 60 -11.4650 2.00000 61 -11.2481 2.00000 62 -11.2481 2.00000 63 -10.8919 2.00000 64 -10.8919 2.00000 65 -10.8172 2.00000 66 -10.8172 2.00000 67 -10.7730 2.00000 68 -10.7730 2.00000 69 -10.6037 2.00000 70 -10.6037 2.00000 71 -10.4685 2.00000 72 -10.4685 2.00000 73 -10.0721 2.00000 74 -10.0721 2.00000 75 -9.9136 2.00000 76 -9.9136 2.00000 77 -9.7805 2.00000 78 -9.7805 2.00000 79 -9.6071 2.00000 80 -9.6071 2.00000 81 -9.5765 2.00000 82 -9.5765 2.00000 83 -9.3851 2.00000 84 -9.3851 2.00000 85 -8.8851 2.00000 86 -8.8851 2.00000 87 -8.6364 2.00000 88 -8.6364 2.00000 89 -8.5562 2.00000 90 -8.5562 2.00000 91 -8.4152 2.00000 92 -8.4152 2.00000 93 -8.2685 2.00000 94 -8.2685 2.00000 95 -8.1517 2.00000 96 -8.1517 2.00000 97 -8.0641 2.00000 98 -8.0641 2.00000 99 -7.9869 2.00000 100 -7.9868 2.00000 101 -7.8167 2.00000 102 -7.8167 2.00000 103 -7.8017 2.00000 104 -7.8017 2.00000 105 -7.6872 2.00000 106 -7.6872 2.00000 107 -7.5626 2.00000 108 -7.5626 2.00000 109 -7.5184 2.00000 110 -7.5183 2.00000 111 -7.4717 2.00000 112 -7.4717 2.00000 113 -7.2445 2.00000 114 -7.2445 2.00000 115 -7.0284 2.00000 116 -7.0284 2.00000 117 -6.9118 2.00000 118 -6.9118 2.00000 119 -6.6521 2.00000 120 -6.6521 2.00000 121 -6.5945 2.00000 122 -6.5944 2.00000 123 -6.3687 2.00000 124 -6.3687 2.00000 125 -6.1329 2.00000 126 -6.1329 2.00000 127 -5.9704 2.00000 128 -5.9704 2.00000 129 -5.7943 2.00000 130 -5.7943 2.00000 131 -5.7469 2.00000 132 -5.7469 2.00000 133 -5.4481 2.00000 134 -5.4481 2.00000 135 -5.2291 2.00000 136 -5.2291 2.00000 137 -4.8390 2.00000 138 -4.8390 2.00000 139 -4.5978 2.00000 140 -4.5978 2.00000 141 -4.4320 2.00000 142 -4.4319 2.00000 143 -4.3308 2.00000 144 -4.3308 2.00000 145 -4.1675 2.00000 146 -4.1674 2.00000 147 -3.9205 2.00000 148 -3.9204 2.00000 149 -3.8301 2.00000 150 -3.8300 2.00000 151 -3.7369 2.00000 152 -3.7369 2.00000 153 -3.2504 2.00000 154 -3.2504 2.00000 155 -2.4342 2.00000 156 -2.4341 2.00000 157 -2.1909 2.00000 158 -2.1909 2.00000 159 -2.0130 1.78587 160 -2.0128 1.78466 161 -1.9047 0.06877 162 -1.9047 0.06876 163 -0.0657 0.00000 164 -0.0657 0.00000 165 0.6038 0.00000 166 0.6038 0.00000 167 1.0242 0.00000 168 1.0242 0.00000 169 1.2976 0.00000 170 1.2976 0.00000 171 1.5606 0.00000 172 1.5606 0.00000 173 2.3632 0.00000 174 2.3632 0.00000 175 2.4358 0.00000 176 2.4358 0.00000 177 2.7594 0.00000 178 2.7594 0.00000 179 2.8757 0.00000 180 2.8757 0.00000 181 3.0262 0.00000 182 3.0262 0.00000 183 3.1024 0.00000 184 3.1025 0.00000 185 3.3930 0.00000 186 3.3930 0.00000 187 3.5643 0.00000 188 3.5643 0.00000 189 3.7954 0.00000 190 3.7956 0.00000 191 3.8726 0.00000 192 3.8726 0.00000 193 4.0152 0.00000 194 4.0152 0.00000 195 4.1372 0.00000 196 4.1372 0.00000 197 4.2562 0.00000 198 4.2562 0.00000 199 4.3164 0.00000 200 4.3164 0.00000 201 4.5265 0.00000 202 4.5265 0.00000 203 4.6942 0.00000 204 4.6943 0.00000 205 4.7981 0.00000 206 4.7981 0.00000 207 4.8871 0.00000 208 4.8871 0.00000 209 5.0837 0.00000 210 5.0838 0.00000 211 5.2574 0.00000 212 5.2574 0.00000 213 5.3277 0.00000 214 5.3278 0.00000 215 5.3946 0.00000 216 5.3947 0.00000 217 5.4652 0.00000 218 5.4652 0.00000 219 5.6380 0.00000 220 5.6380 0.00000 221 5.7654 0.00000 222 5.7654 0.00000 223 5.8029 0.00000 224 5.8029 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2199 2.00000 2 -28.2161 2.00000 3 -26.3928 2.00000 4 -26.3717 2.00000 5 -26.2023 2.00000 6 -26.1728 2.00000 7 -25.7479 2.00000 8 -25.7477 2.00000 9 -25.1197 2.00000 10 -25.0737 2.00000 11 -24.9925 2.00000 12 -24.9922 2.00000 13 -24.6425 2.00000 14 -24.6136 2.00000 15 -24.4605 2.00000 16 -24.4596 2.00000 17 -24.1442 2.00000 18 -24.1234 2.00000 19 -24.0055 2.00000 20 -23.9778 2.00000 21 -23.8309 2.00000 22 -23.8150 2.00000 23 -23.3181 2.00000 24 -23.3004 2.00000 25 -23.0174 2.00000 26 -23.0018 2.00000 27 -22.0819 2.00000 28 -22.0780 2.00000 29 -21.8002 2.00000 30 -21.7849 2.00000 31 -21.5281 2.00000 32 -21.5003 2.00000 33 -21.0504 2.00000 34 -20.9694 2.00000 35 -20.3812 2.00000 36 -20.3721 2.00000 37 -20.3507 2.00000 38 -20.3143 2.00000 39 -20.1136 2.00000 40 -20.0184 2.00000 41 -14.6313 2.00000 42 -14.4609 2.00000 43 -14.0543 2.00000 44 -14.0113 2.00000 45 -13.9295 2.00000 46 -13.9230 2.00000 47 -13.5034 2.00000 48 -13.4428 2.00000 49 -13.2296 2.00000 50 -13.1530 2.00000 51 -12.9703 2.00000 52 -12.9485 2.00000 53 -12.6176 2.00000 54 -12.4521 2.00000 55 -11.7687 2.00000 56 -11.7035 2.00000 57 -11.4870 2.00000 58 -11.4501 2.00000 59 -11.4149 2.00000 60 -11.3982 2.00000 61 -11.2080 2.00000 62 -11.0785 2.00000 63 -10.9353 2.00000 64 -10.9209 2.00000 65 -10.8360 2.00000 66 -10.8036 2.00000 67 -10.7535 2.00000 68 -10.7298 2.00000 69 -10.5945 2.00000 70 -10.4821 2.00000 71 -10.4772 2.00000 72 -10.4321 2.00000 73 -10.0382 2.00000 74 -10.0106 2.00000 75 -9.9907 2.00000 76 -9.9706 2.00000 77 -9.7873 2.00000 78 -9.7146 2.00000 79 -9.6712 2.00000 80 -9.6510 2.00000 81 -9.5840 2.00000 82 -9.5104 2.00000 83 -9.3776 2.00000 84 -9.3175 2.00000 85 -9.0291 2.00000 86 -8.9083 2.00000 87 -8.6731 2.00000 88 -8.6386 2.00000 89 -8.5552 2.00000 90 -8.5378 2.00000 91 -8.4844 2.00000 92 -8.4355 2.00000 93 -8.3700 2.00000 94 -8.2239 2.00000 95 -8.1817 2.00000 96 -8.1319 2.00000 97 -8.1016 2.00000 98 -8.0065 2.00000 99 -7.9878 2.00000 100 -7.9682 2.00000 101 -7.9081 2.00000 102 -7.8847 2.00000 103 -7.7849 2.00000 104 -7.7827 2.00000 105 -7.6612 2.00000 106 -7.6443 2.00000 107 -7.5826 2.00000 108 -7.5476 2.00000 109 -7.4951 2.00000 110 -7.4895 2.00000 111 -7.4473 2.00000 112 -7.4190 2.00000 113 -7.3099 2.00000 114 -7.2932 2.00000 115 -7.1476 2.00000 116 -6.9606 2.00000 117 -6.9051 2.00000 118 -6.8856 2.00000 119 -6.7305 2.00000 120 -6.6686 2.00000 121 -6.6073 2.00000 122 -6.5166 2.00000 123 -6.3298 2.00000 124 -6.2802 2.00000 125 -6.1937 2.00000 126 -6.1301 2.00000 127 -6.0390 2.00000 128 -6.0354 2.00000 129 -5.8606 2.00000 130 -5.8495 2.00000 131 -5.7571 2.00000 132 -5.7388 2.00000 133 -5.4872 2.00000 134 -5.3911 2.00000 135 -5.2221 2.00000 136 -5.1829 2.00000 137 -4.9041 2.00000 138 -4.8197 2.00000 139 -4.7227 2.00000 140 -4.6440 2.00000 141 -4.4286 2.00000 142 -4.4178 2.00000 143 -4.2897 2.00000 144 -4.2891 2.00000 145 -4.1682 2.00000 146 -4.1347 2.00000 147 -3.9275 2.00000 148 -3.9199 2.00000 149 -3.8518 2.00000 150 -3.8202 2.00000 151 -3.7412 2.00000 152 -3.7315 2.00000 153 -3.2657 2.00000 154 -3.2274 2.00000 155 -2.4590 2.00000 156 -2.4162 2.00000 157 -2.1895 2.00000 158 -2.1716 2.00000 159 -2.0223 1.86790 160 -2.0104 1.75763 161 -1.5815 0.00000 162 -1.5246 0.00000 163 -0.5919 0.00000 164 -0.4141 0.00000 165 0.3647 0.00000 166 0.5188 0.00000 167 1.0968 0.00000 168 1.1213 0.00000 169 1.5391 0.00000 170 1.5760 0.00000 171 1.7161 0.00000 172 1.7979 0.00000 173 2.2107 0.00000 174 2.2561 0.00000 175 2.5079 0.00000 176 2.5105 0.00000 177 2.6737 0.00000 178 2.7452 0.00000 179 2.7598 0.00000 180 2.8606 0.00000 181 3.0448 0.00000 182 3.1193 0.00000 183 3.1901 0.00000 184 3.2984 0.00000 185 3.3807 0.00000 186 3.4152 0.00000 187 3.4912 0.00000 188 3.5301 0.00000 189 3.6808 0.00000 190 3.6977 0.00000 191 3.7833 0.00000 192 3.9266 0.00000 193 3.9878 0.00000 194 3.9927 0.00000 195 4.1680 0.00000 196 4.1701 0.00000 197 4.2784 0.00000 198 4.2985 0.00000 199 4.4060 0.00000 200 4.4105 0.00000 201 4.4867 0.00000 202 4.6201 0.00000 203 4.7125 0.00000 204 4.7325 0.00000 205 4.8150 0.00000 206 4.8651 0.00000 207 4.9046 0.00000 208 4.9641 0.00000 209 5.0148 0.00000 210 5.1351 0.00000 211 5.1777 0.00000 212 5.1838 0.00000 213 5.2663 0.00000 214 5.3126 0.00000 215 5.3927 0.00000 216 5.4098 0.00000 217 5.5068 0.00000 218 5.5759 0.00000 219 5.6278 0.00000 220 5.6584 0.00000 221 5.7088 0.00000 222 5.7493 0.00000 223 5.8046 0.00000 224 5.8710 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 0.000 0.003 -0.001 -0.000 0.007 -0.003 9.677 30.933 -0.000 0.014 -0.006 -0.000 0.028 -0.012 0.000 -0.000 6.924 0.001 -0.000 10.354 0.001 -0.000 0.003 0.014 0.001 6.925 0.001 0.001 10.356 0.002 -0.001 -0.006 -0.000 0.001 6.923 -0.000 0.002 10.352 -0.000 -0.000 10.354 0.001 -0.000 14.567 0.002 -0.000 0.007 0.028 0.001 10.356 0.002 0.002 14.569 0.004 -0.003 -0.012 -0.000 0.002 10.352 -0.000 0.004 14.563 -0.000 -0.000 -0.004 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.009 -0.000 0.000 0.010 -0.000 0.000 0.001 0.002 0.000 0.010 0.002 0.000 0.011 0.002 0.001 0.004 0.000 -0.004 0.010 0.000 -0.005 0.011 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.005 -0.042 0.013 -0.001 0.005 -0.002 0.004 0.005 -0.006 -0.025 0.016 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.001 0.096 0.001 0.002 -0.010 -0.000 -0.000 0.000 -0.003 -0.000 -0.001 -0.011 -0.042 0.001 0.001 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 0.002 0.009 -0.009 0.013 -0.001 0.002 -0.015 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.004 -0.020 0.002 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.002 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.000 -0.002 -0.008 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.005 -0.000 -0.003 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.000 0.002 0.004 0.000 -0.000 -0.001 0.002 0.002 0.018 -0.013 0.009 -0.025 0.001 -0.001 0.009 -0.020 0.000 -0.001 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.011 -0.009 0.002 0.001 0.001 -0.000 0.011 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289660 Edisp (eV): -5.06260 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78181.37588 77870.32545-84561.14762 -107.33260 671.57222 104.88938 Hartree 82818.21155 82954.51284-77012.44182 -89.46707 369.91480 139.28985 E(xc) -1467.55974 -1470.36925 -1472.06384 -0.28878 1.67008 -0.01837 Local ************************157224.84626 200.27881 -978.15568 -268.14969 n-local -843.70087 -842.17438 -849.26068 0.67383 2.84854 -0.81602 augment 202.20658 214.09481 218.84136 -0.29249 -4.12981 1.70962 Kinetic 5995.96385 6161.66174 6239.55851 -4.22760 -61.68522 23.82485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.45451 -6.76547 -6.00664 -0.01994 0.28441 0.01259 ------------------------------------------------------------------------------------- Total -0.15279 -3.26566 -4.93583 -0.67584 2.31934 0.74220 in kB -0.13189 -2.81893 -4.26062 -0.58339 2.00206 0.64067 external pressure = -2.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.606E+01 0.272E+00 0.139E+03 -.547E+01 -.199E+00 -.141E+03 -.481E+00 -.212E+00 0.145E+01 -.166E-03 0.451E-03 -.124E-02 0.606E+01 0.273E+00 0.139E+03 -.547E+01 -.199E+00 -.141E+03 -.481E+00 -.212E+00 0.145E+01 0.782E-04 -.673E-03 -.145E-02 -.169E+00 -.545E+00 -.274E+03 -.259E+00 0.760E+00 0.272E+03 0.353E+00 -.349E+00 0.214E+01 -.461E-04 -.203E-04 -.244E-02 -.169E+00 -.545E+00 -.274E+03 -.259E+00 0.760E+00 0.272E+03 0.353E+00 -.349E+00 0.214E+01 -.442E-04 -.407E-04 -.245E-02 0.930E+01 -.185E+02 -.275E+03 -.102E+02 0.201E+02 0.270E+03 0.940E+00 -.150E+01 0.448E+01 0.217E-03 -.835E-04 -.581E-02 0.737E+01 0.136E+02 0.996E+03 -.857E+01 -.151E+02 -.100E+04 0.123E+01 0.148E+01 0.611E+01 0.323E-03 0.689E-03 -.783E-02 0.930E+01 -.185E+02 -.275E+03 -.102E+02 0.201E+02 0.270E+03 0.940E+00 -.150E+01 0.448E+01 0.163E-03 -.261E-03 -.610E-02 0.737E+01 0.136E+02 0.996E+03 -.857E+01 -.151E+02 -.100E+04 0.123E+01 0.148E+01 0.611E+01 -.154E-03 -.667E-03 -.171E-02 -.174E+03 0.107E+03 -.287E+03 0.208E+03 -.127E+03 0.286E+03 -.333E+02 0.202E+02 0.996E+00 0.346E-03 0.234E-04 -.586E-02 0.197E+03 -.179E+03 0.111E+04 -.226E+03 0.212E+03 -.112E+04 0.291E+02 -.328E+02 0.140E+02 -.245E-02 0.406E-02 -.312E-02 -.174E+03 0.107E+03 -.287E+03 0.208E+03 -.127E+03 0.286E+03 -.333E+02 0.202E+02 0.996E+00 0.334E-03 0.124E-04 -.557E-02 0.197E+03 -.179E+03 0.111E+04 -.226E+03 0.212E+03 -.112E+04 0.291E+02 -.328E+02 0.140E+02 0.198E-02 -.315E-02 -.331E-02 0.148E+02 -.103E+03 -.769E+03 -.179E+02 0.118E+03 0.802E+03 0.312E+01 -.149E+02 -.332E+02 0.114E-05 0.350E-03 -.751E-02 -.410E+01 0.205E+03 0.128E+04 0.521E+01 -.240E+03 -.132E+04 -.113E+01 0.354E+02 0.399E+02 0.197E-03 0.381E-02 0.331E-03 0.148E+02 -.103E+03 -.769E+03 -.179E+02 0.118E+03 0.802E+03 0.312E+01 -.149E+02 -.332E+02 -.168E-04 0.231E-03 -.757E-02 -.410E+01 0.205E+03 0.128E+04 0.521E+01 -.240E+03 -.132E+04 -.113E+01 0.354E+02 0.399E+02 0.407E-03 -.371E-02 -.410E-02 -.160E+02 -.160E+03 0.155E+03 0.198E+02 0.189E+03 -.195E+03 -.381E+01 -.294E+02 0.399E+02 0.246E-03 0.520E-03 -.445E-02 0.609E+02 0.120E+03 0.550E+03 -.679E+02 -.135E+03 -.521E+03 0.715E+01 0.155E+02 -.295E+02 0.123E-02 0.286E-02 -.828E-02 -.160E+02 -.160E+03 0.155E+03 0.198E+02 0.189E+03 -.195E+03 -.381E+01 -.294E+02 0.399E+02 0.105E-03 -.140E-03 -.471E-02 0.609E+02 0.120E+03 0.550E+03 -.679E+02 -.135E+03 -.521E+03 0.715E+01 0.155E+02 -.295E+02 -.725E-03 -.223E-02 -.130E-02 0.188E+03 0.130E+03 -.252E+03 -.222E+03 -.157E+03 0.248E+03 0.343E+02 0.266E+02 0.392E+01 -.301E-03 -.923E-04 -.536E-02 -.256E+03 -.797E+02 0.993E+03 0.292E+03 0.959E+02 -.995E+03 -.365E+02 -.163E+02 0.162E+01 -.325E-02 -.170E-02 -.414E-02 0.188E+03 0.130E+03 -.252E+03 -.222E+03 -.157E+03 0.248E+03 0.343E+02 0.266E+02 0.392E+01 -.362E-03 -.810E-04 -.577E-02 -.256E+03 -.797E+02 0.993E+03 0.292E+03 0.959E+02 -.995E+03 -.365E+02 -.163E+02 0.162E+01 0.208E-02 0.138E-02 -.212E-02 -.205E+02 -.272E+02 0.219E+03 0.660E+01 0.378E+02 -.256E+03 0.137E+02 -.108E+02 0.374E+02 0.497E-03 0.551E-03 -.395E-02 0.272E+02 0.301E+02 0.580E+03 -.186E+02 -.403E+02 -.552E+03 -.876E+01 0.100E+02 -.285E+02 -.829E-03 0.301E-02 -.454E-02 -.205E+02 -.272E+02 0.219E+03 0.660E+01 0.378E+02 -.256E+03 0.137E+02 -.108E+02 0.374E+02 0.131E-03 -.737E-03 -.333E-02 0.272E+02 0.301E+02 0.580E+03 -.186E+02 -.403E+02 -.552E+03 -.876E+01 0.100E+02 -.285E+02 0.198E-02 -.233E-02 -.588E-02 -.378E+02 0.432E+02 0.634E+02 0.735E+02 -.590E+02 -.702E+02 -.357E+02 0.157E+02 0.692E+01 -.128E-03 -.519E-03 -.385E-02 0.438E+02 -.554E+02 0.763E+03 -.679E+02 0.642E+02 -.752E+03 0.240E+02 -.873E+01 -.111E+02 -.435E-03 -.494E-02 -.418E-02 -.378E+02 0.432E+02 0.634E+02 0.735E+02 -.590E+02 -.702E+02 -.357E+02 0.157E+02 0.692E+01 -.437E-03 0.540E-03 -.393E-02 0.438E+02 -.554E+02 0.763E+03 -.679E+02 0.642E+02 -.752E+03 0.240E+02 -.873E+01 -.111E+02 0.170E-02 0.266E-02 -.391E-02 0.460E+02 -.169E+02 0.201E+03 -.626E+02 0.346E+02 -.172E+03 0.163E+02 -.176E+02 -.291E+02 -.415E-03 0.179E-03 -.255E-02 -.375E+02 -.506E+01 0.499E+03 0.216E+02 -.827E+01 -.473E+03 0.159E+02 0.132E+02 -.260E+02 -.196E-02 0.845E-03 -.608E-02 0.460E+02 -.169E+02 0.201E+03 -.626E+02 0.346E+02 -.172E+03 0.163E+02 -.176E+02 -.291E+02 -.382E-03 -.670E-03 -.589E-02 -.375E+02 -.506E+01 0.499E+03 0.216E+02 -.827E+01 -.473E+03 0.159E+02 0.132E+02 -.260E+02 0.695E-04 -.192E-03 -.282E-02 0.122E+02 0.138E+02 -.753E+03 -.235E+02 -.118E+02 0.780E+03 0.113E+02 -.222E+01 -.266E+02 -.769E-04 0.336E-05 -.758E-02 -.260E+02 -.110E+02 -.104E+04 0.431E+01 0.451E+02 0.105E+04 0.216E+02 -.341E+02 -.472E+01 -.141E-02 0.567E-03 -.696E-02 0.122E+02 0.138E+02 -.753E+03 -.235E+02 -.118E+02 0.780E+03 0.113E+02 -.222E+01 -.266E+02 -.822E-04 -.776E-04 -.755E-02 -.260E+02 -.110E+02 -.104E+04 0.431E+01 0.451E+02 0.105E+04 0.216E+02 -.341E+02 -.472E+01 -.141E-02 0.553E-03 -.699E-02 0.366E+01 -.220E+02 -.808E+03 0.844E+01 0.186E+02 0.839E+03 -.121E+02 0.345E+01 -.309E+02 0.157E-03 -.194E-03 -.792E-02 -.203E+02 0.157E+01 -.103E+04 0.553E+02 0.112E+02 0.103E+04 -.350E+02 -.128E+02 -.545E+01 0.981E-03 -.176E-03 -.707E-02 0.366E+01 -.220E+02 -.808E+03 0.844E+01 0.186E+02 0.839E+03 -.121E+02 0.345E+01 -.309E+02 0.152E-03 -.121E-03 -.795E-02 -.203E+02 0.157E+01 -.103E+04 0.553E+02 0.112E+02 0.103E+04 -.350E+02 -.128E+02 -.545E+01 0.978E-03 -.170E-03 -.704E-02 0.164E+02 -.669E+02 -.106E+04 -.192E+02 0.940E+02 0.102E+04 0.280E+01 -.272E+02 0.349E+02 0.515E-03 -.132E-03 -.519E-02 -.921E+01 0.422E+01 -.491E+03 0.104E+02 -.214E+01 0.520E+03 -.113E+01 -.202E+01 -.290E+02 -.502E-05 -.215E-03 -.678E-02 0.164E+02 -.669E+02 -.106E+04 -.192E+02 0.940E+02 0.102E+04 0.280E+01 -.272E+02 0.349E+02 0.517E-03 -.111E-03 -.521E-02 -.921E+01 0.422E+01 -.491E+03 0.104E+02 -.214E+01 0.520E+03 -.113E+01 -.202E+01 -.290E+02 -.282E-04 -.140E-03 -.656E-02 0.353E+01 -.262E+02 -.479E+02 -.530E+01 0.302E+02 0.549E+02 0.178E+01 -.389E+01 -.698E+01 0.248E-04 0.119E-03 -.624E-03 0.113E+01 0.162E+02 0.180E+03 0.101E+01 -.191E+02 -.186E+03 -.213E+01 0.291E+01 0.562E+01 -.224E-03 0.503E-03 -.669E-03 0.353E+01 -.262E+02 -.479E+02 -.530E+01 0.302E+02 0.549E+02 0.178E+01 -.389E+01 -.698E+01 0.183E-05 0.269E-04 -.531E-03 0.113E+01 0.162E+02 0.180E+03 0.101E+01 -.191E+02 -.186E+03 -.213E+01 0.291E+01 0.562E+01 0.843E-03 -.818E-03 -.135E-02 -.517E+02 0.371E+02 0.177E+02 0.578E+02 -.426E+02 -.163E+02 -.603E+01 0.549E+01 -.136E+01 0.155E-03 0.536E-04 -.645E-03 0.448E+02 -.201E+02 0.123E+03 -.503E+02 0.248E+02 -.125E+03 0.553E+01 -.457E+01 0.166E+01 -.183E-03 0.726E-03 -.102E-02 -.517E+02 0.371E+02 0.177E+02 0.578E+02 -.426E+02 -.163E+02 -.603E+01 0.549E+01 -.136E+01 0.811E-04 -.176E-03 -.600E-03 0.448E+02 -.201E+02 0.123E+03 -.503E+02 0.248E+02 -.125E+03 0.553E+01 -.457E+01 0.166E+01 0.936E-04 -.392E-03 -.601E-03 0.537E+02 0.310E+02 0.234E+02 -.609E+02 -.349E+02 -.241E+02 0.720E+01 0.390E+01 0.513E+00 -.170E-04 -.712E-04 -.634E-03 -.309E+02 -.266E+02 0.124E+03 0.365E+02 0.302E+02 -.124E+03 -.566E+01 -.386E+01 -.472E-01 -.106E-03 -.491E-03 -.505E-03 0.537E+02 0.310E+02 0.234E+02 -.609E+02 -.349E+02 -.241E+02 0.720E+01 0.390E+01 0.513E+00 -.534E-04 0.109E-03 -.629E-03 -.309E+02 -.266E+02 0.124E+03 0.365E+02 0.302E+02 -.124E+03 -.566E+01 -.386E+01 -.472E-01 0.564E-03 0.629E-03 -.966E-03 0.191E+02 -.513E+02 -.211E+02 -.207E+02 0.587E+02 0.241E+02 0.157E+01 -.735E+01 -.307E+01 -.381E-04 -.646E-04 -.634E-03 -.154E+02 0.265E+02 0.189E+03 0.165E+02 -.323E+02 -.193E+03 -.103E+01 0.592E+01 0.453E+01 -.348E-03 -.141E-02 -.777E-03 0.191E+02 -.513E+02 -.211E+02 -.207E+02 0.587E+02 0.241E+02 0.157E+01 -.735E+01 -.307E+01 -.735E-04 0.458E-04 -.729E-03 -.154E+02 0.265E+02 0.189E+03 0.165E+02 -.323E+02 -.193E+03 -.103E+01 0.592E+01 0.453E+01 0.241E-03 0.466E-03 -.600E-03 -.628E+02 0.162E+01 0.667E+02 0.703E+02 -.241E+01 -.687E+02 -.755E+01 0.811E+00 0.208E+01 0.746E-05 0.571E-04 -.425E-03 0.560E+00 -.114E+01 0.162E+03 -.367E+01 0.172E+01 -.167E+03 0.311E+01 -.495E+00 0.520E+01 -.783E-03 0.211E-03 -.141E-02 -.628E+02 0.162E+01 0.667E+02 0.703E+02 -.241E+01 -.687E+02 -.755E+01 0.811E+00 0.208E+01 -.148E-03 -.780E-04 -.107E-02 0.559E+00 -.114E+01 0.162E+03 -.367E+01 0.172E+01 -.167E+03 0.311E+01 -.495E+00 0.520E+01 0.140E-03 -.273E-04 -.358E-03 0.365E+02 0.371E+02 0.862E+02 -.396E+02 -.417E+02 -.904E+02 0.326E+01 0.458E+01 0.423E+01 -.113E-04 -.360E-04 -.397E-03 -.639E+02 -.369E+02 0.105E+03 0.710E+02 0.409E+02 -.106E+03 -.713E+01 -.384E+01 0.101E+01 -.150E-03 -.393E-04 -.862E-03 0.365E+02 0.371E+02 0.862E+02 -.396E+02 -.417E+02 -.904E+02 0.326E+01 0.458E+01 0.423E+01 0.117E-03 0.289E-04 -.123E-02 -.639E+02 -.369E+02 0.105E+03 0.710E+02 0.409E+02 -.106E+03 -.713E+01 -.384E+01 0.101E+01 -.613E-04 0.137E-04 -.482E-03 0.108E+02 -.160E+02 -.579E+02 -.120E+02 0.199E+02 0.533E+02 0.134E+01 -.391E+01 0.456E+01 0.266E-04 -.948E-06 -.115E-02 0.228E+02 0.777E+02 -.188E+03 -.256E+02 -.855E+02 0.189E+03 0.268E+01 0.776E+01 -.116E+01 -.190E-03 -.119E-03 -.984E-03 0.108E+02 -.160E+02 -.579E+02 -.120E+02 0.199E+02 0.533E+02 0.134E+01 -.391E+01 0.456E+01 0.256E-04 -.177E-04 -.114E-02 0.228E+02 0.777E+02 -.188E+03 -.256E+02 -.855E+02 0.189E+03 0.268E+01 0.776E+01 -.116E+01 -.190E-03 -.119E-03 -.988E-03 -.371E+02 0.223E+02 -.904E+02 0.422E+02 -.261E+02 0.883E+02 -.503E+01 0.386E+01 0.218E+01 -.640E-04 0.833E-04 -.122E-02 -.814E+02 0.311E+01 -.160E+03 0.896E+02 -.357E+01 0.159E+03 -.817E+01 0.562E+00 0.142E+01 0.299E-04 0.125E-04 -.112E-02 -.371E+02 0.223E+02 -.904E+02 0.422E+02 -.261E+02 0.883E+02 -.503E+01 0.386E+01 0.218E+01 -.669E-04 0.647E-04 -.122E-02 -.814E+02 0.311E+01 -.160E+03 0.896E+02 -.357E+01 0.159E+03 -.817E+01 0.562E+00 0.142E+01 0.295E-04 0.104E-04 -.113E-02 0.380E+02 0.169E+02 -.109E+03 -.432E+02 -.204E+02 0.107E+03 0.521E+01 0.356E+01 0.194E+01 0.123E-03 0.105E-03 -.126E-02 0.726E+02 -.198E+02 -.210E+03 -.798E+02 0.216E+02 0.214E+03 0.724E+01 -.173E+01 -.345E+01 0.595E-04 -.273E-04 -.922E-03 0.380E+02 0.169E+02 -.109E+03 -.432E+02 -.204E+02 0.107E+03 0.521E+01 0.356E+01 0.194E+01 0.123E-03 0.121E-03 -.126E-02 0.726E+02 -.198E+02 -.210E+03 -.798E+02 0.216E+02 0.214E+03 0.724E+01 -.173E+01 -.345E+01 0.591E-04 -.261E-04 -.918E-03 -.283E+01 -.435E+02 -.626E+02 0.376E+01 0.492E+02 0.572E+02 -.931E+00 -.567E+01 0.535E+01 -.495E-04 -.673E-04 -.116E-02 0.170E+01 0.483E+02 -.124E+03 -.297E+01 -.541E+02 0.120E+03 0.123E+01 0.578E+01 0.408E+01 0.709E-04 -.456E-04 -.126E-02 -.283E+01 -.435E+02 -.626E+02 0.376E+01 0.492E+02 0.572E+02 -.931E+00 -.567E+01 0.535E+01 -.519E-04 -.529E-04 -.118E-02 0.170E+01 0.483E+02 -.124E+03 -.297E+01 -.541E+02 0.120E+03 0.123E+01 0.578E+01 0.408E+01 0.703E-04 -.479E-04 -.125E-02 0.661E+02 0.236E+02 -.228E+03 -.724E+02 -.262E+02 0.233E+03 0.619E+01 0.273E+01 -.462E+01 -.967E-04 -.128E-03 -.322E-03 0.352E+02 0.607E+01 -.164E+02 -.416E+02 -.700E+01 0.122E+02 0.638E+01 0.973E+00 0.427E+01 0.765E-04 -.150E-04 -.968E-03 0.661E+02 0.236E+02 -.228E+03 -.724E+02 -.262E+02 0.233E+03 0.619E+01 0.273E+01 -.462E+01 -.965E-04 -.126E-03 -.323E-03 0.352E+02 0.607E+01 -.164E+02 -.416E+02 -.700E+01 0.122E+02 0.638E+01 0.973E+00 0.427E+01 0.686E-04 -.298E-06 -.920E-03 -.686E+02 0.166E+02 -.222E+03 0.756E+02 -.191E+02 0.226E+03 -.692E+01 0.252E+01 -.370E+01 0.147E-03 0.528E-05 -.396E-03 -.332E+02 0.557E+01 -.166E+02 0.392E+02 -.666E+01 0.123E+02 -.610E+01 0.101E+01 0.434E+01 -.966E-04 -.106E-04 -.914E-03 -.686E+02 0.166E+02 -.222E+03 0.756E+02 -.191E+02 0.226E+03 -.692E+01 0.252E+01 -.370E+01 0.147E-03 0.349E-05 -.395E-03 -.332E+02 0.557E+01 -.166E+02 0.392E+02 -.666E+01 0.123E+02 -.610E+01 0.101E+01 0.434E+01 -.960E-04 -.256E-04 -.971E-03 ----------------------------------------------------------------------------------------------- -.197E+02 0.105E+03 0.635E+02 -.369E-12 0.686E-12 -.400E-11 0.197E+02 -.105E+03 -.632E+02 0.401E-03 -.132E-02 -.277E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11836 -0.07085 15.19296 0.119036 -0.143205 -0.115857 3.48687 4.87945 15.19296 0.119036 -0.143205 -0.115857 6.79628 9.12373 21.08593 -0.086368 -0.151320 0.257355 3.19105 4.17344 21.08593 -0.086368 -0.151320 0.257355 3.17697 8.08396 18.59001 0.033712 0.104821 0.223588 3.89332 1.79456 12.49767 0.034798 -0.027140 0.198662 6.78220 3.13366 18.59001 0.033712 0.104821 0.223588 0.28809 6.74485 12.49767 0.034798 -0.027140 0.198662 0.81437 2.28277 18.69730 -0.099643 -0.055074 -0.007669 6.51933 7.83587 12.28312 0.079332 -0.154868 0.048716 4.41961 7.23306 18.69730 -0.099643 -0.055074 -0.007669 2.91409 2.88558 12.28312 0.079332 -0.154868 0.048716 3.07275 8.85404 19.90889 0.032615 0.110480 0.108832 3.92160 0.81774 11.43009 -0.009674 0.015070 0.062482 6.67798 3.90374 19.90889 0.032615 0.110480 0.108832 0.31637 5.76803 11.43009 -0.009674 0.015070 0.062482 3.29778 8.97727 17.45057 -0.086832 -0.086993 0.184871 3.53707 1.09187 13.85050 0.163895 0.150718 -0.092508 6.90301 4.02698 17.45057 -0.086832 -0.086993 0.184871 -0.06816 6.04217 13.85050 0.163895 0.150718 -0.092508 1.98844 7.19122 18.55358 0.052642 -0.097769 0.021123 5.25912 2.40766 12.73849 -0.164979 -0.070035 -0.193199 5.59367 2.24092 18.55358 0.052642 -0.097769 0.021123 1.65388 7.35795 12.73849 -0.164979 -0.070035 -0.193199 1.46253 0.87338 16.34977 -0.137421 -0.167052 -0.013537 5.40302 9.02777 14.29581 -0.073160 -0.086309 -0.045268 5.06776 5.82367 16.34977 -0.137421 -0.167052 -0.013537 1.79778 4.07747 14.29581 -0.073160 -0.086309 -0.045268 2.31939 4.92888 16.96359 0.047458 -0.029160 0.184983 4.87049 4.81540 13.78093 -0.016818 0.075432 -0.098979 5.92463 -0.02141 16.96359 0.047458 -0.029160 0.184983 1.26525 9.76570 13.78093 -0.016818 0.075432 -0.098979 0.57138 7.82603 15.75546 -0.263672 0.044520 0.016187 6.69869 1.95662 14.77986 -0.070270 -0.125203 0.040998 4.17662 2.87573 15.75546 -0.263672 0.044520 0.016187 3.09345 6.90692 14.77986 -0.070270 -0.125203 0.040998 1.06867 0.51851 20.50154 -0.007832 -0.151766 0.033507 1.08170 8.07003 22.36565 -0.035459 -0.020052 -0.031577 4.67391 5.46881 20.50154 -0.007832 -0.151766 0.033507 4.68694 3.11974 22.36565 -0.035459 -0.020052 -0.031577 1.52360 5.28428 20.71509 -0.024980 0.086634 -0.119817 1.97005 2.60229 22.00083 0.008366 0.018197 -0.037733 5.12883 0.33398 20.71509 -0.024980 0.086634 -0.119817 5.57528 7.55258 22.00083 0.008366 0.018197 -0.037733 3.12834 5.35173 23.06384 0.030645 -0.125673 -0.077961 3.25692 2.98320 19.47949 0.044655 0.068555 -0.014792 6.73358 0.40143 23.06384 0.030645 -0.125673 -0.077961 6.86216 7.93350 19.47949 0.044655 0.068555 -0.014792 1.26475 1.31722 17.19676 -0.013245 0.047141 -0.043473 5.72800 8.59076 13.43336 0.018760 -0.054808 0.039362 4.86999 6.26751 17.19676 -0.013245 0.047141 -0.043473 2.12276 3.64046 13.43336 0.018760 -0.054808 0.039362 2.17264 0.22922 16.53901 0.060802 -0.000361 0.024210 4.65723 9.65273 14.05749 0.122223 0.163290 -0.015653 5.77787 5.17952 16.53901 0.060802 -0.000361 0.024210 1.05200 4.70243 14.05749 0.122223 0.163290 -0.015653 1.45077 4.47940 16.91169 -0.034657 -0.012201 -0.186668 5.71352 5.37113 13.78338 -0.045742 -0.171612 -0.098211 5.05601 9.42970 16.91169 -0.034657 -0.012201 -0.186668 2.10829 0.42083 13.78338 -0.045742 -0.171612 -0.098211 2.11320 5.81229 17.33641 0.002714 0.053039 -0.064014 5.02071 4.02803 13.18981 0.009063 0.089381 0.071798 5.71843 0.86200 17.33641 0.002714 0.053039 -0.064014 1.41548 8.97833 13.18981 0.009063 0.089381 0.071798 1.51648 7.71835 15.48420 -0.057838 0.058775 0.083714 6.17411 2.05572 13.89461 -0.016617 0.062236 -0.053641 5.12171 2.76805 15.48420 -0.057838 0.058775 0.083714 2.56888 7.00601 13.89461 -0.016617 0.062236 -0.053641 0.11943 7.16702 15.13303 0.178130 0.040944 0.032881 0.34267 2.41987 14.64490 -0.054216 0.131777 -0.017074 3.72466 2.21672 15.13303 0.178130 0.040944 0.032881 3.94791 7.37017 14.64490 -0.054216 0.131777 -0.017074 0.85532 1.17090 19.73393 0.077125 -0.016020 0.021969 0.78563 7.14859 22.50049 -0.110491 -0.044795 -0.058520 4.46056 6.12119 19.73393 0.077125 -0.016020 0.021969 4.39086 2.19830 22.50049 -0.110491 -0.044795 -0.058520 1.82848 9.83415 20.16021 0.091556 0.071138 0.067028 2.03925 7.98669 22.20005 0.082883 0.110407 -0.297727 5.43371 4.88385 20.16021 0.091556 0.071138 0.067028 5.64448 3.03640 22.20005 0.082883 0.110407 -0.297727 0.72244 4.73913 20.39671 0.079842 0.089573 -0.094966 1.10311 2.80163 22.40180 0.063220 0.054295 0.052579 4.32768 -0.21117 20.39671 0.079842 0.089573 -0.094966 4.70834 7.75193 22.40180 0.063220 0.054295 0.052579 1.63633 5.99329 20.03275 0.024013 0.005534 -0.097731 1.77543 1.79403 21.43109 -0.023033 0.075559 -0.014526 5.24157 1.04300 20.03275 0.024013 0.005534 -0.097731 5.38066 6.74433 21.43109 -0.023033 0.075559 -0.014526 2.40429 5.01278 23.62648 -0.092377 0.078499 0.008979 2.44335 2.85755 18.92598 0.035164 0.060791 0.094669 6.00952 0.06249 23.62648 -0.092377 0.078499 0.008979 6.04858 7.80784 18.92598 0.035164 0.060791 0.094669 0.33081 0.09246 23.52195 0.073188 -0.004816 -0.011535 0.45415 7.80273 18.90345 -0.040513 -0.070574 0.024146 3.93605 5.04276 23.52195 0.073188 -0.004816 -0.011535 4.05939 2.85244 18.90345 -0.040513 -0.070574 0.024146 ----------------------------------------------------------------------------------- total drift: 0.001568 -0.001473 -0.000447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1321268675 eV energy without entropy= -503.1007529147 energy(sigma->0) = -503.11643989 d Force = 0.6704867E-01[ 0.439E-01, 0.902E-01] d Energy = 0.6697148E-01 0.772E-04 d Force = 0.1395000E+02[ 0.141E+02, 0.138E+02] d Ewald = 0.1394890E+02 0.109E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066971 1 .order -0.067049 -0.090200 -0.043897 (g-gl).g = 0.138E+00 g.g = 0.280E+00 gl.gl = 0.374E+00 g(Force) = 0.280E+00 g(Stress)= 0.000E+00 ortho =-0.160E-01 gamma = 0.36976 trial = 0.32907 opt step = 0.64103 (harmonic = 0.64103) maximal distance =0.02637486 next E = -503.153012 (d E = -0.08786) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3121218E-02 (-0.1236599E+01) number of electron 320.0000001 magnetization augmentation part 24.2949835 magnetization free energy = -0.498072652232E+03 energy without entropy= -0.498050503309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9357176E-01 (-0.2866525E-01) number of electron 320.0000000 magnetization augmentation part 24.0302973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1441 0.1441 free energy = -0.498166223997E+03 energy without entropy= -0.498106173696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6742824E-01 (-0.3267309E-01) number of electron 320.0000001 magnetization augmentation part 24.2930386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5937 1.0850 0.1024 free energy = -0.498098795757E+03 energy without entropy= -0.498078014299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2564958E-02 (-0.1308279E-02) number of electron 320.0000001 magnetization augmentation part 24.2933480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7354 0.1030 1.3081 0.7952 free energy = -0.498096230799E+03 energy without entropy= -0.498075889020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1244191E-01 (-0.1391080E-01) number of electron 320.0000001 magnetization augmentation part 24.2850355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 2.1990 0.9814 0.1030 0.2091 free energy = -0.498108672714E+03 energy without entropy= -0.498086301327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1571738E-01 (-0.7240300E-03) number of electron 320.0000001 magnetization augmentation part 24.2897016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 2.3030 0.9082 0.9082 0.1030 0.2560 free energy = -0.498092955332E+03 energy without entropy= -0.498070532074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1322584E-02 (-0.4137616E-02) number of electron 320.0000001 magnetization augmentation part 24.2816402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 2.3240 0.9217 0.9217 0.1030 0.5206 0.2862 free energy = -0.498091632747E+03 energy without entropy= -0.498065204570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9704772E-03 (-0.2312824E-02) number of electron 320.0000001 magnetization augmentation part 24.2805320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 2.3102 1.0352 1.0352 0.8008 0.1030 0.3214 0.3214 free energy = -0.498090662270E+03 energy without entropy= -0.498063113653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5719923E-03 (-0.1671558E-03) number of electron 320.0000001 magnetization augmentation part 24.2764035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 2.1324 1.4624 1.4624 0.8840 0.8840 0.1030 0.3198 0.3198 free energy = -0.498090090278E+03 energy without entropy= -0.498060367081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2768753E-05 (-0.4292855E-04) number of electron 320.0000001 magnetization augmentation part 24.2739359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 2.4139 1.6560 1.6560 0.9396 0.9396 0.7878 0.1030 0.3234 0.3234 free energy = -0.498090087509E+03 energy without entropy= -0.498059164072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1724155E-04 (-0.2007829E-05) number of electron 320.0000001 magnetization augmentation part 24.2741298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 2.0303 2.0303 1.8203 1.2442 0.8322 0.8322 0.8288 0.1030 0.3221 0.3221 free energy = -0.498090104751E+03 energy without entropy= -0.498059289524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1658422E-04 (-0.3787975E-04) number of electron 320.0000001 magnetization augmentation part 24.2750264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 2.2026 2.2026 1.4853 1.4853 0.1030 0.8900 0.8900 0.9441 0.8318 0.3220 0.3220 free energy = -0.498090088166E+03 energy without entropy= -0.498059625371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8555435E-07 (-0.4131671E-05) number of electron 320.0000001 magnetization augmentation part 24.2750264 magnetization free energy = -0.498090088252E+03 energy without entropy= -0.498059320241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4098 2 -41.4098 3 -44.9149 4 -44.9149 5 -99.8223 6 -96.0663 7 -99.8223 8 -96.0662 9 -79.6695 10 -75.8399 11 -79.6695 12 -75.8400 13 -79.6600 14 -75.5319 15 -79.6600 16 -75.5317 17 -79.1682 18 -76.0943 19 -79.1682 20 -76.0943 21 -79.5245 22 -76.0046 23 -79.5245 24 -76.0044 25 -78.2668 26 -77.0087 27 -78.2668 28 -77.0087 29 -78.6024 30 -76.3364 31 -78.6023 32 -76.3363 33 -77.2709 34 -77.3734 35 -77.2709 36 -77.3735 37 -80.5078 38 -81.5940 39 -80.5078 40 -81.5940 41 -80.4498 42 -81.1217 43 -80.4498 44 -81.1217 45 -81.6812 46 -79.9836 47 -81.6812 48 -79.9836 49 -42.2279 50 -39.7377 51 -42.2279 52 -39.7378 53 -42.0350 54 -40.1817 55 -42.0351 56 -40.1817 57 -42.3336 58 -39.4727 59 -42.3336 60 -39.4726 61 -42.3147 62 -39.6620 63 -42.3147 64 -39.6618 65 -40.9499 66 -39.8237 67 -40.9499 68 -39.8237 69 -40.2989 70 -41.1097 71 -40.2988 72 -41.1098 73 -43.1607 74 -45.2555 75 -43.1607 76 -45.2555 77 -43.5006 78 -45.3454 79 -43.5006 80 -45.3454 81 -43.3358 82 -45.1349 83 -43.3358 84 -45.1349 85 -43.8505 86 -44.0259 87 -43.8505 88 -44.0259 89 -45.5155 90 -43.2767 91 -45.5155 92 -43.2768 93 -45.3561 94 -43.1274 95 -45.3561 96 -43.1274 E-fermi : -1.9599 XC(G=0): -4.3800 alpha+bet : -3.1374 Fermi energy: -1.9599128957 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2522 2.00000 2 -28.2368 2.00000 3 -26.4488 2.00000 4 -26.4058 2.00000 5 -26.2543 2.00000 6 -26.2168 2.00000 7 -25.7688 2.00000 8 -25.7643 2.00000 9 -25.1733 2.00000 10 -25.0665 2.00000 11 -24.9852 2.00000 12 -24.9783 2.00000 13 -24.5817 2.00000 14 -24.5700 2.00000 15 -24.5029 2.00000 16 -24.4869 2.00000 17 -24.1935 2.00000 18 -24.1794 2.00000 19 -24.0403 2.00000 20 -24.0166 2.00000 21 -23.9064 2.00000 22 -23.8017 2.00000 23 -23.3390 2.00000 24 -23.3065 2.00000 25 -23.0350 2.00000 26 -23.0161 2.00000 27 -22.1034 2.00000 28 -22.0800 2.00000 29 -21.7926 2.00000 30 -21.7829 2.00000 31 -21.5648 2.00000 32 -21.4920 2.00000 33 -21.0786 2.00000 34 -20.9767 2.00000 35 -20.4481 2.00000 36 -20.4417 2.00000 37 -20.3055 2.00000 38 -20.2980 2.00000 39 -20.1362 2.00000 40 -19.9818 2.00000 41 -14.6286 2.00000 42 -14.1755 2.00000 43 -14.1007 2.00000 44 -14.0470 2.00000 45 -14.0045 2.00000 46 -13.9729 2.00000 47 -13.5218 2.00000 48 -13.4782 2.00000 49 -13.3276 2.00000 50 -13.1111 2.00000 51 -13.0767 2.00000 52 -12.7700 2.00000 53 -12.6093 2.00000 54 -12.5108 2.00000 55 -11.8626 2.00000 56 -11.7329 2.00000 57 -11.6025 2.00000 58 -11.5059 2.00000 59 -11.3802 2.00000 60 -11.3497 2.00000 61 -11.2794 2.00000 62 -11.2527 2.00000 63 -11.0635 2.00000 64 -11.0090 2.00000 65 -10.9229 2.00000 66 -10.7944 2.00000 67 -10.7583 2.00000 68 -10.6107 2.00000 69 -10.5662 2.00000 70 -10.5356 2.00000 71 -10.3840 2.00000 72 -10.3254 2.00000 73 -10.1060 2.00000 74 -10.0619 2.00000 75 -10.0137 2.00000 76 -9.9490 2.00000 77 -9.8669 2.00000 78 -9.7618 2.00000 79 -9.6573 2.00000 80 -9.6254 2.00000 81 -9.5857 2.00000 82 -9.5483 2.00000 83 -9.4235 2.00000 84 -9.3414 2.00000 85 -9.0499 2.00000 86 -8.7456 2.00000 87 -8.7034 2.00000 88 -8.6178 2.00000 89 -8.5474 2.00000 90 -8.5276 2.00000 91 -8.4833 2.00000 92 -8.3991 2.00000 93 -8.3816 2.00000 94 -8.2040 2.00000 95 -8.1892 2.00000 96 -8.0824 2.00000 97 -8.0626 2.00000 98 -8.0453 2.00000 99 -7.9958 2.00000 100 -7.9850 2.00000 101 -7.8949 2.00000 102 -7.8495 2.00000 103 -7.8469 2.00000 104 -7.8057 2.00000 105 -7.7162 2.00000 106 -7.7061 2.00000 107 -7.6190 2.00000 108 -7.5710 2.00000 109 -7.5470 2.00000 110 -7.5116 2.00000 111 -7.5029 2.00000 112 -7.3947 2.00000 113 -7.2905 2.00000 114 -7.1253 2.00000 115 -7.0462 2.00000 116 -6.9912 2.00000 117 -6.8938 2.00000 118 -6.8363 2.00000 119 -6.6823 2.00000 120 -6.6440 2.00000 121 -6.5922 2.00000 122 -6.5812 2.00000 123 -6.4008 2.00000 124 -6.3953 2.00000 125 -6.2821 2.00000 126 -6.0800 2.00000 127 -5.9441 2.00000 128 -5.9348 2.00000 129 -5.8182 2.00000 130 -5.7902 2.00000 131 -5.7708 2.00000 132 -5.7357 2.00000 133 -5.4929 2.00000 134 -5.4054 2.00000 135 -5.2262 2.00000 136 -5.2255 2.00000 137 -4.8379 2.00000 138 -4.8155 2.00000 139 -4.7490 2.00000 140 -4.5480 2.00000 141 -4.4895 2.00000 142 -4.3685 2.00000 143 -4.3621 2.00000 144 -4.2863 2.00000 145 -4.1725 2.00000 146 -4.0867 2.00000 147 -3.9660 2.00000 148 -3.8761 2.00000 149 -3.8502 2.00000 150 -3.8498 2.00000 151 -3.7269 2.00000 152 -3.7204 2.00000 153 -3.2922 2.00000 154 -3.2343 2.00000 155 -2.4453 2.00000 156 -2.3780 2.00000 157 -2.3140 2.00000 158 -2.2173 2.00000 159 -2.1557 2.00000 160 -2.0186 1.90318 161 -1.9835 1.49514 162 -1.0199 0.00000 163 -0.6684 0.00000 164 -0.2157 0.00000 165 0.5846 0.00000 166 0.7367 0.00000 167 0.7987 0.00000 168 1.1752 0.00000 169 1.4328 0.00000 170 1.5439 0.00000 171 1.8225 0.00000 172 1.8965 0.00000 173 2.1703 0.00000 174 2.1801 0.00000 175 2.3559 0.00000 176 2.4479 0.00000 177 2.6729 0.00000 178 2.7039 0.00000 179 2.7463 0.00000 180 2.7810 0.00000 181 2.8635 0.00000 182 3.0572 0.00000 183 3.0832 0.00000 184 3.2469 0.00000 185 3.3121 0.00000 186 3.5194 0.00000 187 3.5835 0.00000 188 3.6264 0.00000 189 3.7595 0.00000 190 3.7684 0.00000 191 3.8358 0.00000 192 3.8361 0.00000 193 4.0340 0.00000 194 4.0798 0.00000 195 4.1046 0.00000 196 4.1752 0.00000 197 4.1791 0.00000 198 4.3198 0.00000 199 4.3336 0.00000 200 4.4422 0.00000 201 4.4791 0.00000 202 4.5355 0.00000 203 4.5747 0.00000 204 4.7208 0.00000 205 4.7819 0.00000 206 4.8252 0.00000 207 4.9526 0.00000 208 4.9581 0.00000 209 5.0941 0.00000 210 5.1729 0.00000 211 5.2529 0.00000 212 5.3063 0.00000 213 5.3529 0.00000 214 5.3978 0.00000 215 5.4161 0.00000 216 5.5485 0.00000 217 5.5712 0.00000 218 5.6131 0.00000 219 5.6402 0.00000 220 5.7331 0.00000 221 5.7607 0.00000 222 5.8565 0.00000 223 5.9064 0.00000 224 5.9646 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2460 2.00000 2 -28.2383 2.00000 3 -26.4383 2.00000 4 -26.4170 2.00000 5 -26.2436 2.00000 6 -26.2250 2.00000 7 -25.7696 2.00000 8 -25.7674 2.00000 9 -25.1338 2.00000 10 -25.0673 2.00000 11 -25.0225 2.00000 12 -25.0113 2.00000 13 -24.6330 2.00000 14 -24.6261 2.00000 15 -24.4983 2.00000 16 -24.4903 2.00000 17 -24.1608 2.00000 18 -24.1503 2.00000 19 -24.0045 2.00000 20 -23.9763 2.00000 21 -23.8739 2.00000 22 -23.8096 2.00000 23 -23.3385 2.00000 24 -23.3222 2.00000 25 -23.0255 2.00000 26 -23.0156 2.00000 27 -22.0964 2.00000 28 -22.0841 2.00000 29 -21.8104 2.00000 30 -21.8041 2.00000 31 -21.5300 2.00000 32 -21.4927 2.00000 33 -21.0520 2.00000 34 -21.0036 2.00000 35 -20.4365 2.00000 36 -20.4350 2.00000 37 -20.3233 2.00000 38 -20.3220 2.00000 39 -20.0834 2.00000 40 -20.0102 2.00000 41 -14.6267 2.00000 42 -14.4426 2.00000 43 -14.0912 2.00000 44 -14.0630 2.00000 45 -13.9839 2.00000 46 -13.9744 2.00000 47 -13.5110 2.00000 48 -13.5008 2.00000 49 -13.2867 2.00000 50 -13.1711 2.00000 51 -12.9817 2.00000 52 -12.8785 2.00000 53 -12.6500 2.00000 54 -12.3422 2.00000 55 -11.9107 2.00000 56 -11.8552 2.00000 57 -11.4704 2.00000 58 -11.4410 2.00000 59 -11.3489 2.00000 60 -11.1984 2.00000 61 -11.1471 2.00000 62 -11.1385 2.00000 63 -10.9961 2.00000 64 -10.9573 2.00000 65 -10.8656 2.00000 66 -10.8300 2.00000 67 -10.7967 2.00000 68 -10.7048 2.00000 69 -10.5873 2.00000 70 -10.5390 2.00000 71 -10.4173 2.00000 72 -10.4041 2.00000 73 -10.1059 2.00000 74 -10.0155 2.00000 75 -9.9948 2.00000 76 -9.9391 2.00000 77 -9.8536 2.00000 78 -9.7988 2.00000 79 -9.6811 2.00000 80 -9.6051 2.00000 81 -9.5462 2.00000 82 -9.5216 2.00000 83 -9.4106 2.00000 84 -9.3404 2.00000 85 -9.0146 2.00000 86 -8.7418 2.00000 87 -8.6997 2.00000 88 -8.6506 2.00000 89 -8.6103 2.00000 90 -8.5594 2.00000 91 -8.5127 2.00000 92 -8.4309 2.00000 93 -8.3294 2.00000 94 -8.3127 2.00000 95 -8.1639 2.00000 96 -8.1541 2.00000 97 -8.0563 2.00000 98 -8.0423 2.00000 99 -8.0263 2.00000 100 -7.9802 2.00000 101 -7.9015 2.00000 102 -7.8753 2.00000 103 -7.8432 2.00000 104 -7.8151 2.00000 105 -7.7124 2.00000 106 -7.6721 2.00000 107 -7.6413 2.00000 108 -7.5792 2.00000 109 -7.5113 2.00000 110 -7.5078 2.00000 111 -7.4694 2.00000 112 -7.3698 2.00000 113 -7.3684 2.00000 114 -7.2402 2.00000 115 -6.9669 2.00000 116 -6.9345 2.00000 117 -6.9192 2.00000 118 -6.8628 2.00000 119 -6.7128 2.00000 120 -6.6687 2.00000 121 -6.5969 2.00000 122 -6.5734 2.00000 123 -6.3580 2.00000 124 -6.3423 2.00000 125 -6.1978 2.00000 126 -6.1161 2.00000 127 -6.0539 2.00000 128 -6.0037 2.00000 129 -5.8529 2.00000 130 -5.8524 2.00000 131 -5.7651 2.00000 132 -5.7418 2.00000 133 -5.4750 2.00000 134 -5.4220 2.00000 135 -5.2064 2.00000 136 -5.2050 2.00000 137 -4.8758 2.00000 138 -4.8449 2.00000 139 -4.7365 2.00000 140 -4.6683 2.00000 141 -4.4406 2.00000 142 -4.3860 2.00000 143 -4.2961 2.00000 144 -4.2543 2.00000 145 -4.1703 2.00000 146 -4.1299 2.00000 147 -3.9459 2.00000 148 -3.9089 2.00000 149 -3.8475 2.00000 150 -3.8381 2.00000 151 -3.7281 2.00000 152 -3.7263 2.00000 153 -3.2764 2.00000 154 -3.2455 2.00000 155 -2.4230 2.00000 156 -2.3908 2.00000 157 -2.1953 2.00000 158 -2.1659 2.00000 159 -2.0163 1.88918 160 -1.9981 1.71931 161 -1.9160 0.21395 162 -1.0310 0.00000 163 -0.5509 0.00000 164 -0.0888 0.00000 165 -0.0353 0.00000 166 0.5422 0.00000 167 0.6667 0.00000 168 1.1561 0.00000 169 1.3141 0.00000 170 1.6506 0.00000 171 1.9085 0.00000 172 1.9581 0.00000 173 2.2380 0.00000 174 2.3489 0.00000 175 2.5003 0.00000 176 2.5669 0.00000 177 2.5675 0.00000 178 2.7552 0.00000 179 2.8892 0.00000 180 2.9636 0.00000 181 3.0862 0.00000 182 3.1906 0.00000 183 3.1988 0.00000 184 3.3572 0.00000 185 3.3858 0.00000 186 3.4198 0.00000 187 3.4904 0.00000 188 3.5837 0.00000 189 3.6019 0.00000 190 3.6640 0.00000 191 3.7974 0.00000 192 3.7980 0.00000 193 3.9348 0.00000 194 3.9817 0.00000 195 4.1003 0.00000 196 4.1636 0.00000 197 4.1677 0.00000 198 4.3206 0.00000 199 4.4652 0.00000 200 4.4962 0.00000 201 4.6127 0.00000 202 4.6329 0.00000 203 4.7039 0.00000 204 4.7498 0.00000 205 4.8191 0.00000 206 4.8551 0.00000 207 4.8979 0.00000 208 4.9631 0.00000 209 5.0289 0.00000 210 5.1539 0.00000 211 5.1568 0.00000 212 5.2465 0.00000 213 5.3039 0.00000 214 5.3823 0.00000 215 5.4126 0.00000 216 5.4895 0.00000 217 5.5287 0.00000 218 5.5613 0.00000 219 5.5954 0.00000 220 5.7002 0.00000 221 5.7586 0.00000 222 5.7952 0.00000 223 5.8452 0.00000 224 5.8668 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2446 2.00000 2 -28.2445 2.00000 3 -26.4294 2.00000 4 -26.4294 2.00000 5 -26.2335 2.00000 6 -26.2335 2.00000 7 -25.7668 2.00000 8 -25.7668 2.00000 9 -25.1229 2.00000 10 -25.1229 2.00000 11 -24.9787 2.00000 12 -24.9787 2.00000 13 -24.5768 2.00000 14 -24.5767 2.00000 15 -24.4950 2.00000 16 -24.4948 2.00000 17 -24.1838 2.00000 18 -24.1838 2.00000 19 -24.0446 2.00000 20 -24.0446 2.00000 21 -23.8374 2.00000 22 -23.8374 2.00000 23 -23.3240 2.00000 24 -23.3240 2.00000 25 -23.0263 2.00000 26 -23.0263 2.00000 27 -22.0926 2.00000 28 -22.0926 2.00000 29 -21.7877 2.00000 30 -21.7877 2.00000 31 -21.5271 2.00000 32 -21.5271 2.00000 33 -21.0314 2.00000 34 -21.0314 2.00000 35 -20.4443 2.00000 36 -20.4441 2.00000 37 -20.3079 2.00000 38 -20.3077 2.00000 39 -20.0504 2.00000 40 -20.0504 2.00000 41 -14.4492 2.00000 42 -14.4492 2.00000 43 -14.0793 2.00000 44 -14.0793 2.00000 45 -13.9841 2.00000 46 -13.9841 2.00000 47 -13.4642 2.00000 48 -13.4642 2.00000 49 -13.1460 2.00000 50 -13.1460 2.00000 51 -12.9157 2.00000 52 -12.9157 2.00000 53 -12.6972 2.00000 54 -12.6972 2.00000 55 -11.6555 2.00000 56 -11.6555 2.00000 57 -11.5491 2.00000 58 -11.5491 2.00000 59 -11.4751 2.00000 60 -11.4751 2.00000 61 -11.2563 2.00000 62 -11.2563 2.00000 63 -10.9017 2.00000 64 -10.9017 2.00000 65 -10.8179 2.00000 66 -10.8179 2.00000 67 -10.7558 2.00000 68 -10.7557 2.00000 69 -10.6096 2.00000 70 -10.6096 2.00000 71 -10.4832 2.00000 72 -10.4832 2.00000 73 -10.0652 2.00000 74 -10.0652 2.00000 75 -9.9206 2.00000 76 -9.9206 2.00000 77 -9.7971 2.00000 78 -9.7971 2.00000 79 -9.6259 2.00000 80 -9.6259 2.00000 81 -9.5715 2.00000 82 -9.5715 2.00000 83 -9.4064 2.00000 84 -9.4064 2.00000 85 -8.8805 2.00000 86 -8.8805 2.00000 87 -8.6422 2.00000 88 -8.6422 2.00000 89 -8.5593 2.00000 90 -8.5593 2.00000 91 -8.4367 2.00000 92 -8.4367 2.00000 93 -8.2880 2.00000 94 -8.2880 2.00000 95 -8.1628 2.00000 96 -8.1628 2.00000 97 -8.0789 2.00000 98 -8.0789 2.00000 99 -7.9812 2.00000 100 -7.9811 2.00000 101 -7.8280 2.00000 102 -7.8279 2.00000 103 -7.8058 2.00000 104 -7.8058 2.00000 105 -7.6939 2.00000 106 -7.6939 2.00000 107 -7.5699 2.00000 108 -7.5699 2.00000 109 -7.5195 2.00000 110 -7.5194 2.00000 111 -7.4806 2.00000 112 -7.4806 2.00000 113 -7.2506 2.00000 114 -7.2506 2.00000 115 -7.0210 2.00000 116 -7.0209 2.00000 117 -6.9173 2.00000 118 -6.9173 2.00000 119 -6.6548 2.00000 120 -6.6548 2.00000 121 -6.5911 2.00000 122 -6.5911 2.00000 123 -6.3717 2.00000 124 -6.3717 2.00000 125 -6.1344 2.00000 126 -6.1344 2.00000 127 -5.9772 2.00000 128 -5.9772 2.00000 129 -5.7935 2.00000 130 -5.7935 2.00000 131 -5.7563 2.00000 132 -5.7563 2.00000 133 -5.4506 2.00000 134 -5.4506 2.00000 135 -5.2305 2.00000 136 -5.2305 2.00000 137 -4.8359 2.00000 138 -4.8359 2.00000 139 -4.6077 2.00000 140 -4.6077 2.00000 141 -4.4279 2.00000 142 -4.4278 2.00000 143 -4.3247 2.00000 144 -4.3246 2.00000 145 -4.1658 2.00000 146 -4.1657 2.00000 147 -3.9191 2.00000 148 -3.9190 2.00000 149 -3.8402 2.00000 150 -3.8400 2.00000 151 -3.7301 2.00000 152 -3.7300 2.00000 153 -3.2626 2.00000 154 -3.2625 2.00000 155 -2.4079 2.00000 156 -2.4078 2.00000 157 -2.1860 2.00000 158 -2.1858 2.00000 159 -2.0040 1.78718 160 -2.0037 1.78430 161 -1.8931 0.05863 162 -1.8931 0.05863 163 -0.0478 0.00000 164 -0.0478 0.00000 165 0.6099 0.00000 166 0.6099 0.00000 167 1.0404 0.00000 168 1.0404 0.00000 169 1.3047 0.00000 170 1.3047 0.00000 171 1.5669 0.00000 172 1.5670 0.00000 173 2.3684 0.00000 174 2.3685 0.00000 175 2.4417 0.00000 176 2.4417 0.00000 177 2.7485 0.00000 178 2.7485 0.00000 179 2.8704 0.00000 180 2.8704 0.00000 181 3.0325 0.00000 182 3.0326 0.00000 183 3.1063 0.00000 184 3.1063 0.00000 185 3.3983 0.00000 186 3.3983 0.00000 187 3.5882 0.00000 188 3.5882 0.00000 189 3.7970 0.00000 190 3.7971 0.00000 191 3.8817 0.00000 192 3.8818 0.00000 193 4.0259 0.00000 194 4.0259 0.00000 195 4.1382 0.00000 196 4.1382 0.00000 197 4.2493 0.00000 198 4.2493 0.00000 199 4.3200 0.00000 200 4.3200 0.00000 201 4.5362 0.00000 202 4.5365 0.00000 203 4.7012 0.00000 204 4.7015 0.00000 205 4.7967 0.00000 206 4.7967 0.00000 207 4.8857 0.00000 208 4.8857 0.00000 209 5.0815 0.00000 210 5.0815 0.00000 211 5.2523 0.00000 212 5.2524 0.00000 213 5.3305 0.00000 214 5.3308 0.00000 215 5.3970 0.00000 216 5.3971 0.00000 217 5.4768 0.00000 218 5.4769 0.00000 219 5.6483 0.00000 220 5.6484 0.00000 221 5.7603 0.00000 222 5.7604 0.00000 223 5.8107 0.00000 224 5.8109 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2439 2.00000 2 -28.2404 2.00000 3 -26.4381 2.00000 4 -26.4165 2.00000 5 -26.2496 2.00000 6 -26.2199 2.00000 7 -25.7690 2.00000 8 -25.7687 2.00000 9 -25.1290 2.00000 10 -25.0894 2.00000 11 -25.0055 2.00000 12 -25.0034 2.00000 13 -24.6458 2.00000 14 -24.6201 2.00000 15 -24.4947 2.00000 16 -24.4939 2.00000 17 -24.1683 2.00000 18 -24.1414 2.00000 19 -24.0025 2.00000 20 -23.9954 2.00000 21 -23.8361 2.00000 22 -23.8310 2.00000 23 -23.3389 2.00000 24 -23.3222 2.00000 25 -23.0289 2.00000 26 -23.0124 2.00000 27 -22.0931 2.00000 28 -22.0880 2.00000 29 -21.8176 2.00000 30 -21.7992 2.00000 31 -21.5210 2.00000 32 -21.4948 2.00000 33 -21.0652 2.00000 34 -20.9947 2.00000 35 -20.4403 2.00000 36 -20.4309 2.00000 37 -20.3501 2.00000 38 -20.2844 2.00000 39 -20.1093 2.00000 40 -19.9952 2.00000 41 -14.6212 2.00000 42 -14.4577 2.00000 43 -14.1006 2.00000 44 -14.0544 2.00000 45 -13.9856 2.00000 46 -13.9751 2.00000 47 -13.5212 2.00000 48 -13.4636 2.00000 49 -13.2319 2.00000 50 -13.1724 2.00000 51 -12.9692 2.00000 52 -12.9646 2.00000 53 -12.6187 2.00000 54 -12.4649 2.00000 55 -11.7769 2.00000 56 -11.7135 2.00000 57 -11.4927 2.00000 58 -11.4503 2.00000 59 -11.4227 2.00000 60 -11.4115 2.00000 61 -11.2123 2.00000 62 -11.0849 2.00000 63 -10.9434 2.00000 64 -10.9305 2.00000 65 -10.8257 2.00000 66 -10.7757 2.00000 67 -10.7392 2.00000 68 -10.7356 2.00000 69 -10.6062 2.00000 70 -10.4940 2.00000 71 -10.4892 2.00000 72 -10.4466 2.00000 73 -10.0363 2.00000 74 -10.0150 2.00000 75 -9.9897 2.00000 76 -9.9846 2.00000 77 -9.8007 2.00000 78 -9.7337 2.00000 79 -9.6693 2.00000 80 -9.6650 2.00000 81 -9.5981 2.00000 82 -9.5202 2.00000 83 -9.3993 2.00000 84 -9.3205 2.00000 85 -9.0195 2.00000 86 -8.9041 2.00000 87 -8.6809 2.00000 88 -8.6431 2.00000 89 -8.5620 2.00000 90 -8.5405 2.00000 91 -8.4920 2.00000 92 -8.4519 2.00000 93 -8.3999 2.00000 94 -8.2361 2.00000 95 -8.1970 2.00000 96 -8.1508 2.00000 97 -8.1040 2.00000 98 -8.0067 2.00000 99 -7.9914 2.00000 100 -7.9667 2.00000 101 -7.9177 2.00000 102 -7.8962 2.00000 103 -7.7999 2.00000 104 -7.7932 2.00000 105 -7.6686 2.00000 106 -7.6565 2.00000 107 -7.5829 2.00000 108 -7.5543 2.00000 109 -7.5030 2.00000 110 -7.4960 2.00000 111 -7.4603 2.00000 112 -7.4201 2.00000 113 -7.3148 2.00000 114 -7.2974 2.00000 115 -7.1404 2.00000 116 -6.9506 2.00000 117 -6.9092 2.00000 118 -6.8901 2.00000 119 -6.7295 2.00000 120 -6.6706 2.00000 121 -6.6087 2.00000 122 -6.5113 2.00000 123 -6.3355 2.00000 124 -6.2771 2.00000 125 -6.1942 2.00000 126 -6.1393 2.00000 127 -6.0463 2.00000 128 -6.0405 2.00000 129 -5.8591 2.00000 130 -5.8509 2.00000 131 -5.7648 2.00000 132 -5.7460 2.00000 133 -5.4907 2.00000 134 -5.3945 2.00000 135 -5.2233 2.00000 136 -5.1849 2.00000 137 -4.8935 2.00000 138 -4.8178 2.00000 139 -4.7253 2.00000 140 -4.6589 2.00000 141 -4.4284 2.00000 142 -4.4110 2.00000 143 -4.2884 2.00000 144 -4.2825 2.00000 145 -4.1659 2.00000 146 -4.1327 2.00000 147 -3.9282 2.00000 148 -3.9181 2.00000 149 -3.8623 2.00000 150 -3.8303 2.00000 151 -3.7365 2.00000 152 -3.7226 2.00000 153 -3.2775 2.00000 154 -3.2398 2.00000 155 -2.4353 2.00000 156 -2.3882 2.00000 157 -2.1822 2.00000 158 -2.1671 2.00000 159 -2.0129 1.86641 160 -2.0021 1.76762 161 -1.5708 0.00000 162 -1.5132 0.00000 163 -0.5773 0.00000 164 -0.4040 0.00000 165 0.3776 0.00000 166 0.5286 0.00000 167 1.1041 0.00000 168 1.1307 0.00000 169 1.5471 0.00000 170 1.5836 0.00000 171 1.7173 0.00000 172 1.7975 0.00000 173 2.2220 0.00000 174 2.2643 0.00000 175 2.5065 0.00000 176 2.5122 0.00000 177 2.6786 0.00000 178 2.7429 0.00000 179 2.7635 0.00000 180 2.8709 0.00000 181 3.0395 0.00000 182 3.1263 0.00000 183 3.2095 0.00000 184 3.3158 0.00000 185 3.3885 0.00000 186 3.4372 0.00000 187 3.4952 0.00000 188 3.5409 0.00000 189 3.6902 0.00000 190 3.6950 0.00000 191 3.7875 0.00000 192 3.9314 0.00000 193 3.9918 0.00000 194 3.9956 0.00000 195 4.1708 0.00000 196 4.1746 0.00000 197 4.2832 0.00000 198 4.2969 0.00000 199 4.4067 0.00000 200 4.4104 0.00000 201 4.4858 0.00000 202 4.6178 0.00000 203 4.7160 0.00000 204 4.7299 0.00000 205 4.8159 0.00000 206 4.8696 0.00000 207 4.8960 0.00000 208 4.9711 0.00000 209 5.0242 0.00000 210 5.1292 0.00000 211 5.1855 0.00000 212 5.1923 0.00000 213 5.2695 0.00000 214 5.3108 0.00000 215 5.3842 0.00000 216 5.4042 0.00000 217 5.5024 0.00000 218 5.5795 0.00000 219 5.6304 0.00000 220 5.6677 0.00000 221 5.7119 0.00000 222 5.7531 0.00000 223 5.8117 0.00000 224 5.8824 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.677 -0.000 0.003 -0.001 -0.000 0.008 -0.003 9.677 30.934 -0.000 0.014 -0.006 -0.001 0.029 -0.012 -0.000 -0.000 6.924 0.001 -0.000 10.354 0.001 -0.000 0.003 0.014 0.001 6.925 0.001 0.001 10.356 0.002 -0.001 -0.006 -0.000 0.001 6.923 -0.000 0.002 10.352 -0.000 -0.001 10.354 0.001 -0.000 14.567 0.002 -0.001 0.008 0.029 0.001 10.356 0.002 0.002 14.569 0.004 -0.003 -0.012 -0.000 0.002 10.352 -0.001 0.004 14.563 -0.000 -0.000 -0.004 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.009 -0.001 0.000 0.010 -0.001 0.000 0.001 0.002 0.000 0.010 0.002 0.000 0.011 0.002 0.002 0.004 0.000 -0.004 0.010 0.000 -0.005 0.012 -0.001 -0.002 0.001 0.001 -0.003 0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.005 -0.044 0.015 -0.001 0.006 -0.003 0.004 0.005 -0.006 -0.026 0.016 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.001 0.096 0.001 0.002 -0.010 -0.000 -0.000 0.000 -0.003 -0.000 -0.001 -0.012 -0.044 0.001 0.001 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 0.002 0.010 -0.009 0.015 -0.001 0.002 -0.015 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.005 -0.021 0.002 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.000 -0.002 -0.008 0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.005 -0.000 -0.003 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.000 0.002 0.005 0.000 -0.000 -0.001 0.002 0.002 0.018 -0.013 0.009 -0.026 0.001 -0.001 0.010 -0.021 0.000 -0.001 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.012 -0.009 0.002 0.001 0.001 -0.000 0.011 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289652 Edisp (eV): -5.06336 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78150.26020 77858.47042-84531.72358 -107.14707 678.46496 94.69352 Hartree 82790.85061 82934.72767-76981.14842 -90.39733 370.99979 136.41308 E(xc) -1468.01584 -1470.75124 -1472.47653 -0.28653 1.67489 -0.04227 Local ************************157163.37113 202.04859 -984.18497 -257.38079 n-local -844.89708 -842.50663 -849.62939 0.49686 2.87010 -0.84798 augment 202.39920 214.21060 219.00308 -0.36950 -4.21935 1.85108 Kinetic 5999.72514 6162.64649 6241.32528 -5.00730 -62.91327 25.70159 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.46551 -6.76882 -6.00934 -0.02293 0.28586 0.01288 ------------------------------------------------------------------------------------- Total 2.61985 -1.69256 -4.54912 -0.68521 2.97802 0.40110 in kB 2.26146 -1.46102 -3.92681 -0.59148 2.57063 0.34623 external pressure = -1.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.636E+01 0.305E+00 0.139E+03 -.574E+01 -.208E+00 -.141E+03 -.535E+00 -.214E+00 0.152E+01 0.290E-03 -.134E-02 -.161E-02 0.636E+01 0.302E+00 0.139E+03 -.574E+01 -.208E+00 -.141E+03 -.535E+00 -.214E+00 0.152E+01 -.309E-03 0.116E-02 -.113E-02 -.290E+00 -.493E+00 -.274E+03 -.145E+00 0.713E+00 0.272E+03 0.360E+00 -.324E+00 0.213E+01 -.109E-04 -.379E-04 -.221E-02 -.290E+00 -.493E+00 -.274E+03 -.145E+00 0.713E+00 0.272E+03 0.360E+00 -.324E+00 0.213E+01 -.161E-04 0.403E-05 -.219E-02 0.932E+01 -.197E+02 -.277E+03 -.101E+02 0.213E+02 0.273E+03 0.106E+01 -.144E+01 0.459E+01 -.531E-04 -.252E-03 -.593E-02 0.665E+01 0.141E+02 0.995E+03 -.787E+01 -.156E+02 -.100E+04 0.158E+01 0.155E+01 0.647E+01 -.152E-02 -.140E-02 0.338E-02 0.932E+01 -.197E+02 -.277E+03 -.101E+02 0.213E+02 0.273E+03 0.106E+01 -.144E+01 0.459E+01 0.766E-04 0.845E-04 -.527E-02 0.664E+01 0.141E+02 0.995E+03 -.787E+01 -.156E+02 -.100E+04 0.158E+01 0.155E+01 0.647E+01 0.166E-02 0.183E-02 -.122E-01 -.176E+03 0.107E+03 -.285E+03 0.209E+03 -.127E+03 0.284E+03 -.333E+02 0.201E+02 0.150E+01 0.271E-03 -.129E-04 -.502E-02 0.199E+03 -.182E+03 0.111E+04 -.228E+03 0.215E+03 -.112E+04 0.292E+02 -.332E+02 0.140E+02 0.558E-02 -.807E-02 -.317E-02 -.176E+03 0.107E+03 -.285E+03 0.209E+03 -.127E+03 0.284E+03 -.333E+02 0.201E+02 0.150E+01 0.278E-03 0.537E-04 -.565E-02 0.199E+03 -.182E+03 0.111E+04 -.228E+03 0.215E+03 -.112E+04 0.292E+02 -.332E+02 0.140E+02 -.377E-02 0.632E-02 -.179E-02 0.142E+02 -.102E+03 -.771E+03 -.171E+02 0.117E+03 0.805E+03 0.291E+01 -.150E+02 -.333E+02 -.529E-04 0.146E-03 -.726E-02 -.463E+01 0.207E+03 0.129E+04 0.595E+01 -.243E+03 -.133E+04 -.134E+01 0.357E+02 0.403E+02 -.697E-04 -.630E-02 -.370E-02 0.142E+02 -.102E+03 -.771E+03 -.171E+02 0.117E+03 0.805E+03 0.291E+01 -.150E+02 -.333E+02 -.888E-05 0.394E-03 -.709E-02 -.463E+01 0.207E+03 0.129E+04 0.595E+01 -.243E+03 -.133E+04 -.134E+01 0.357E+02 0.403E+02 0.396E-03 0.880E-02 0.314E-02 -.155E+02 -.161E+03 0.154E+03 0.192E+02 0.191E+03 -.193E+03 -.385E+01 -.295E+02 0.399E+02 0.121E-03 -.511E-03 -.523E-02 0.607E+02 0.121E+03 0.548E+03 -.676E+02 -.136E+03 -.518E+03 0.702E+01 0.154E+02 -.296E+02 -.200E-02 -.494E-02 0.256E-02 -.155E+02 -.161E+03 0.154E+03 0.192E+02 0.191E+03 -.193E+03 -.385E+01 -.295E+02 0.399E+02 0.453E-03 0.887E-03 -.458E-02 0.607E+02 0.121E+03 0.548E+03 -.676E+02 -.136E+03 -.518E+03 0.702E+01 0.154E+02 -.296E+02 0.289E-02 0.658E-02 -.130E-01 0.189E+03 0.131E+03 -.251E+03 -.223E+03 -.159E+03 0.247E+03 0.343E+02 0.270E+02 0.417E+01 -.523E-03 0.266E-04 -.592E-02 -.256E+03 -.797E+02 0.993E+03 0.292E+03 0.959E+02 -.995E+03 -.362E+02 -.162E+02 0.165E+01 0.354E-02 0.262E-02 -.389E-03 0.189E+03 0.131E+03 -.251E+03 -.223E+03 -.159E+03 0.247E+03 0.343E+02 0.270E+02 0.417E+01 -.396E-03 -.478E-04 -.501E-02 -.256E+03 -.797E+02 0.993E+03 0.292E+03 0.959E+02 -.995E+03 -.362E+02 -.162E+02 0.165E+01 -.668E-02 -.394E-02 -.542E-02 -.208E+02 -.271E+02 0.219E+03 0.686E+01 0.377E+02 -.257E+03 0.137E+02 -.108E+02 0.375E+02 -.884E-04 -.157E-02 -.332E-02 0.278E+02 0.299E+02 0.580E+03 -.194E+02 -.401E+02 -.551E+03 -.850E+01 0.102E+02 -.285E+02 0.349E-02 -.566E-02 -.600E-02 -.208E+02 -.271E+02 0.219E+03 0.686E+01 0.377E+02 -.257E+03 0.137E+02 -.108E+02 0.375E+02 0.620E-03 0.130E-02 -.450E-02 0.278E+02 0.299E+02 0.580E+03 -.194E+02 -.401E+02 -.551E+03 -.850E+01 0.102E+02 -.285E+02 -.243E-02 0.614E-02 -.308E-02 -.381E+02 0.433E+02 0.640E+02 0.741E+02 -.591E+02 -.706E+02 -.358E+02 0.158E+02 0.677E+01 -.314E-03 0.126E-02 -.401E-02 0.439E+02 -.557E+02 0.764E+03 -.682E+02 0.647E+02 -.753E+03 0.243E+02 -.893E+01 -.108E+02 0.254E-02 0.757E-02 -.339E-02 -.381E+02 0.433E+02 0.640E+02 0.741E+02 -.591E+02 -.706E+02 -.358E+02 0.158E+02 0.677E+01 0.329E-03 -.106E-02 -.388E-02 0.439E+02 -.557E+02 0.764E+03 -.682E+02 0.647E+02 -.753E+03 0.243E+02 -.893E+01 -.108E+02 -.171E-02 -.976E-02 -.411E-02 0.460E+02 -.175E+02 0.201E+03 -.626E+02 0.354E+02 -.172E+03 0.162E+02 -.178E+02 -.291E+02 0.607E-04 -.100E-02 -.794E-02 -.371E+02 -.512E+01 0.500E+03 0.212E+02 -.834E+01 -.474E+03 0.159E+02 0.134E+02 -.259E+02 0.161E-02 -.103E-02 -.295E-03 0.460E+02 -.175E+02 0.201E+03 -.626E+02 0.354E+02 -.172E+03 0.162E+02 -.178E+02 -.291E+02 -.411E-03 0.549E-03 -.372E-03 -.371E+02 -.512E+01 0.500E+03 0.212E+02 -.834E+01 -.474E+03 0.159E+02 0.134E+02 -.259E+02 -.325E-02 0.154E-02 -.794E-02 0.129E+02 0.123E+02 -.753E+03 -.247E+02 -.992E+01 0.779E+03 0.117E+02 -.229E+01 -.264E+02 -.213E-03 0.553E-04 -.685E-02 -.250E+02 -.115E+02 -.105E+04 0.331E+01 0.459E+02 0.105E+04 0.214E+02 -.342E+02 -.658E+01 -.138E-02 0.546E-03 -.610E-02 0.129E+02 0.123E+02 -.753E+03 -.247E+02 -.992E+01 0.779E+03 0.117E+02 -.229E+01 -.264E+02 -.198E-03 0.243E-03 -.690E-02 -.250E+02 -.115E+02 -.105E+04 0.331E+01 0.459E+02 0.105E+04 0.214E+02 -.342E+02 -.658E+01 -.138E-02 0.575E-03 -.605E-02 0.274E+01 -.231E+02 -.807E+03 0.981E+01 0.206E+02 0.838E+03 -.124E+02 0.280E+01 -.308E+02 0.237E-03 -.813E-04 -.695E-02 -.205E+02 0.175E+01 -.103E+04 0.555E+02 0.110E+02 0.103E+04 -.349E+02 -.128E+02 -.528E+01 0.750E-03 -.419E-03 -.614E-02 0.274E+01 -.231E+02 -.807E+03 0.981E+01 0.206E+02 0.838E+03 -.124E+02 0.280E+01 -.308E+02 0.256E-03 -.246E-03 -.690E-02 -.205E+02 0.175E+01 -.103E+04 0.555E+02 0.110E+02 0.103E+04 -.349E+02 -.128E+02 -.528E+01 0.758E-03 -.432E-03 -.620E-02 0.163E+02 -.670E+02 -.106E+04 -.190E+02 0.944E+02 0.102E+04 0.276E+01 -.275E+02 0.348E+02 0.482E-03 -.152E-03 -.428E-02 -.871E+01 0.441E+01 -.491E+03 0.977E+01 -.206E+01 0.520E+03 -.104E+01 -.232E+01 -.290E+02 -.300E-04 -.260E-03 -.602E-02 0.163E+02 -.670E+02 -.106E+04 -.190E+02 0.944E+02 0.102E+04 0.276E+01 -.275E+02 0.348E+02 0.483E-03 -.188E-03 -.427E-02 -.871E+01 0.441E+01 -.491E+03 0.977E+01 -.206E+01 0.520E+03 -.104E+01 -.232E+01 -.290E+02 0.250E-04 -.403E-03 -.647E-02 0.340E+01 -.264E+02 -.478E+02 -.518E+01 0.304E+02 0.548E+02 0.177E+01 -.392E+01 -.699E+01 0.102E-05 -.827E-04 -.581E-03 0.959E+00 0.158E+02 0.180E+03 0.118E+01 -.188E+02 -.186E+03 -.215E+01 0.289E+01 0.562E+01 0.148E-02 -.163E-02 -.171E-02 0.340E+01 -.264E+02 -.478E+02 -.518E+01 0.304E+02 0.548E+02 0.177E+01 -.392E+01 -.699E+01 0.415E-04 0.132E-03 -.767E-03 0.962E+00 0.158E+02 0.180E+03 0.118E+01 -.188E+02 -.186E+03 -.215E+01 0.289E+01 0.562E+01 -.884E-03 0.132E-02 -.115E-03 -.518E+02 0.374E+02 0.176E+02 0.580E+02 -.430E+02 -.161E+02 -.605E+01 0.553E+01 -.139E+01 -.209E-04 -.272E-03 -.638E-03 0.446E+02 -.202E+02 0.123E+03 -.499E+02 0.249E+02 -.125E+03 0.549E+01 -.457E+01 0.165E+01 0.230E-03 -.108E-02 -.280E-03 -.518E+02 0.374E+02 0.176E+02 0.580E+02 -.430E+02 -.161E+02 -.605E+01 0.553E+01 -.139E+01 0.137E-03 0.228E-03 -.698E-03 0.446E+02 -.202E+02 0.123E+03 -.499E+02 0.249E+02 -.125E+03 0.549E+01 -.457E+01 0.165E+01 -.285E-03 0.138E-02 -.123E-02 0.545E+02 0.311E+02 0.240E+02 -.621E+02 -.351E+02 -.248E+02 0.732E+01 0.393E+01 0.559E+00 -.597E-04 0.214E-03 -.650E-03 -.317E+02 -.265E+02 0.124E+03 0.376E+02 0.303E+02 -.124E+03 -.577E+01 -.389E+01 -.448E-01 0.836E-03 0.127E-02 -.122E-02 0.545E+02 0.311E+02 0.240E+02 -.621E+02 -.351E+02 -.248E+02 0.732E+01 0.393E+01 0.559E+00 0.123E-04 -.176E-03 -.671E-03 -.317E+02 -.265E+02 0.124E+03 0.376E+02 0.303E+02 -.124E+03 -.577E+01 -.389E+01 -.448E-01 -.599E-03 -.124E-02 -.178E-03 0.189E+02 -.514E+02 -.208E+02 -.204E+02 0.588E+02 0.238E+02 0.153E+01 -.735E+01 -.306E+01 -.705E-04 0.115E-03 -.808E-03 -.156E+02 0.268E+02 0.188E+03 0.167E+02 -.327E+02 -.192E+03 -.104E+01 0.595E+01 0.449E+01 0.537E-03 0.181E-02 -.375E-03 0.189E+02 -.514E+02 -.208E+02 -.204E+02 0.588E+02 0.238E+02 0.153E+01 -.735E+01 -.306E+01 0.359E-05 -.136E-03 -.603E-03 -.156E+02 0.268E+02 0.188E+03 0.167E+02 -.327E+02 -.192E+03 -.104E+01 0.595E+01 0.449E+01 -.689E-03 -.259E-02 -.812E-03 -.634E+02 0.150E+01 0.673E+02 0.712E+02 -.231E+01 -.694E+02 -.766E+01 0.814E+00 0.214E+01 -.149E-03 -.144E-03 -.152E-02 0.388E+00 -.130E+01 0.162E+03 -.350E+01 0.188E+01 -.167E+03 0.308E+01 -.505E+00 0.519E+01 0.792E-03 -.239E-03 0.459E-03 -.634E+02 0.150E+01 0.673E+02 0.712E+02 -.231E+01 -.694E+02 -.766E+01 0.814E+00 0.214E+01 0.107E-03 0.120E-03 -.205E-06 0.390E+00 -.130E+01 0.162E+03 -.350E+01 0.188E+01 -.167E+03 0.308E+01 -.505E+00 0.519E+01 -.145E-02 0.405E-03 -.218E-02 0.369E+02 0.378E+02 0.857E+02 -.401E+02 -.425E+02 -.900E+02 0.333E+01 0.467E+01 0.424E+01 0.192E-03 0.742E-04 -.175E-02 -.637E+02 -.371E+02 0.105E+03 0.707E+02 0.411E+02 -.106E+03 -.711E+01 -.386E+01 0.997E+00 0.534E-04 0.327E-04 -.198E-03 0.369E+02 0.378E+02 0.857E+02 -.401E+02 -.425E+02 -.900E+02 0.333E+01 0.467E+01 0.424E+01 -.128E-03 -.112E-03 0.108E-03 -.637E+02 -.371E+02 0.105E+03 0.707E+02 0.411E+02 -.106E+03 -.711E+01 -.386E+01 0.997E+00 -.178E-03 -.329E-04 -.109E-02 0.102E+02 -.157E+02 -.583E+02 -.114E+02 0.195E+02 0.540E+02 0.130E+01 -.382E+01 0.444E+01 0.143E-04 -.302E-04 -.104E-02 0.234E+02 0.782E+02 -.186E+03 -.263E+02 -.863E+02 0.187E+03 0.275E+01 0.788E+01 -.997E+00 -.164E-03 -.957E-04 -.845E-03 0.102E+02 -.157E+02 -.583E+02 -.114E+02 0.195E+02 0.540E+02 0.130E+01 -.382E+01 0.444E+01 0.157E-04 0.887E-05 -.107E-02 0.234E+02 0.782E+02 -.186E+03 -.263E+02 -.863E+02 0.187E+03 0.275E+01 0.788E+01 -.997E+00 -.163E-03 -.968E-04 -.836E-03 -.378E+02 0.224E+02 -.902E+02 0.432E+02 -.264E+02 0.880E+02 -.518E+01 0.394E+01 0.223E+01 -.383E-04 0.239E-04 -.113E-02 -.815E+02 0.295E+01 -.158E+03 0.901E+02 -.342E+01 0.156E+03 -.829E+01 0.530E+00 0.169E+01 0.294E-04 0.198E-04 -.992E-03 -.378E+02 0.224E+02 -.902E+02 0.432E+02 -.264E+02 0.880E+02 -.518E+01 0.394E+01 0.223E+01 -.311E-04 0.647E-04 -.113E-02 -.815E+02 0.295E+01 -.158E+03 0.901E+02 -.342E+01 0.156E+03 -.829E+01 0.530E+00 0.169E+01 0.311E-04 0.234E-04 -.981E-03 0.388E+02 0.176E+02 -.109E+03 -.443E+02 -.213E+02 0.107E+03 0.538E+01 0.370E+01 0.196E+01 0.628E-04 0.822E-04 -.116E-02 0.726E+02 -.195E+02 -.211E+03 -.798E+02 0.212E+02 0.214E+03 0.726E+01 -.169E+01 -.349E+01 0.897E-05 -.258E-04 -.770E-03 0.388E+02 0.176E+02 -.109E+03 -.443E+02 -.213E+02 0.107E+03 0.538E+01 0.370E+01 0.196E+01 0.655E-04 0.485E-04 -.116E-02 0.726E+02 -.195E+02 -.211E+03 -.798E+02 0.212E+02 0.214E+03 0.726E+01 -.169E+01 -.349E+01 0.999E-05 -.277E-04 -.779E-03 -.277E+01 -.423E+02 -.621E+02 0.370E+01 0.477E+02 0.568E+02 -.941E+00 -.552E+01 0.531E+01 -.301E-04 -.243E-05 -.113E-02 0.162E+01 0.482E+02 -.124E+03 -.286E+01 -.539E+02 0.120E+03 0.121E+01 0.575E+01 0.405E+01 0.456E-04 -.753E-04 -.112E-02 -.277E+01 -.423E+02 -.621E+02 0.370E+01 0.477E+02 0.568E+02 -.941E+00 -.552E+01 0.531E+01 -.247E-04 -.375E-04 -.109E-02 0.162E+01 0.482E+02 -.124E+03 -.286E+01 -.539E+02 0.120E+03 0.121E+01 0.575E+01 0.405E+01 0.477E-04 -.696E-04 -.114E-02 0.664E+02 0.236E+02 -.228E+03 -.729E+02 -.264E+02 0.233E+03 0.625E+01 0.276E+01 -.467E+01 -.954E-04 -.106E-03 -.214E-03 0.351E+02 0.624E+01 -.161E+02 -.413E+02 -.715E+01 0.120E+02 0.632E+01 0.974E+00 0.427E+01 0.418E-04 0.107E-05 -.871E-03 0.664E+02 0.236E+02 -.228E+03 -.729E+02 -.264E+02 0.233E+03 0.625E+01 0.276E+01 -.467E+01 -.941E-04 -.108E-03 -.214E-03 0.351E+02 0.624E+01 -.161E+02 -.413E+02 -.715E+01 0.120E+02 0.632E+01 0.974E+00 0.427E+01 0.588E-04 -.261E-04 -.975E-03 -.687E+02 0.169E+02 -.222E+03 0.759E+02 -.195E+02 0.225E+03 -.696E+01 0.258E+01 -.370E+01 0.149E-03 -.130E-04 -.290E-03 -.330E+02 0.594E+01 -.166E+02 0.390E+02 -.706E+01 0.123E+02 -.607E+01 0.104E+01 0.432E+01 -.384E-04 -.426E-04 -.993E-03 -.687E+02 0.169E+02 -.222E+03 0.759E+02 -.195E+02 0.225E+03 -.696E+01 0.258E+01 -.370E+01 0.149E-03 -.102E-04 -.290E-03 -.330E+02 0.594E+01 -.166E+02 0.390E+02 -.706E+01 0.123E+02 -.607E+01 0.104E+01 0.432E+01 -.430E-04 -.151E-04 -.869E-03 ----------------------------------------------------------------------------------------------- -.206E+02 0.106E+03 0.629E+02 -.426E-13 -.622E-12 -.640E-11 0.206E+02 -.106E+03 -.626E+02 0.292E-03 -.157E-02 -.255E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11739 -0.07335 15.18982 0.088119 -0.122859 -0.080825 3.48785 4.87694 15.18982 0.088119 -0.122859 -0.080825 6.79513 9.12382 21.09200 -0.087074 -0.123272 0.232377 3.18990 4.17353 21.09200 -0.087074 -0.123272 0.232377 3.17272 8.08333 18.59807 0.235661 0.166570 0.232133 3.88629 1.79245 12.49673 0.354969 0.048570 0.498992 6.77796 3.13303 18.59807 0.235661 0.166570 0.232133 0.28105 6.74274 12.49673 0.354969 0.048570 0.498992 0.81210 2.28358 18.69421 -0.038260 -0.100474 0.077658 6.51974 7.83110 12.28650 -0.160051 0.075246 -0.002442 4.41733 7.23387 18.69421 -0.038260 -0.100474 0.077658 2.91451 2.88080 12.28650 -0.160051 0.075246 -0.002442 3.07287 8.85004 19.91961 0.006874 0.034257 0.063150 3.91840 0.82037 11.43414 -0.021542 -0.233377 -0.197628 6.67811 3.89975 19.91961 0.006874 0.034257 0.063150 0.31317 5.77067 11.43414 -0.021542 -0.233377 -0.197628 3.29134 8.97878 17.46203 -0.116267 -0.017998 0.134810 3.53785 1.09310 13.85115 0.108343 0.074528 -0.053841 6.89658 4.02848 17.46203 -0.116267 -0.017998 0.134810 -0.06739 6.04339 13.85115 0.108343 0.074528 -0.053841 1.99277 7.18600 18.55814 -0.144461 -0.172463 0.051528 5.25435 2.40672 12.73775 -0.153787 -0.059816 -0.189954 5.59801 2.23571 18.55814 -0.144461 -0.172463 0.051528 1.64911 7.35702 12.73775 -0.153787 -0.059816 -0.189954 1.45997 0.87446 16.35043 -0.160506 -0.158164 -0.056407 5.40097 9.02395 14.29755 -0.084579 -0.055391 -0.055427 5.06521 5.82476 16.35043 -0.160506 -0.158164 -0.056407 1.79573 4.07366 14.29755 -0.084579 -0.055391 -0.055427 2.31471 4.92688 16.96368 0.213414 0.072728 0.187042 4.86646 4.81639 13.77840 -0.055207 0.036153 -0.109083 5.91994 -0.02342 16.96368 0.213414 0.072728 0.187042 1.26123 9.76668 13.77840 -0.055207 0.036153 -0.109083 0.57966 7.82664 15.75105 -0.388880 0.136370 0.151464 6.70190 1.95413 14.77739 -0.083309 -0.100005 0.002026 4.18490 2.87635 15.75105 -0.388880 0.136370 0.151464 3.09667 6.90443 14.77739 -0.083309 -0.100005 0.002026 1.07176 0.51380 20.50299 -0.191041 0.111138 -0.009367 1.08925 8.06772 22.37849 -0.268187 0.186146 -0.042186 4.67699 5.46409 20.50299 -0.191041 0.111138 -0.009367 4.69449 3.11743 22.37849 -0.268187 0.186146 -0.042186 1.52152 5.28636 20.70843 0.207025 0.314147 -0.135483 1.96928 2.60692 22.00113 0.037890 -0.055474 -0.094391 5.12676 0.33607 20.70843 0.207025 0.314147 -0.135483 5.57452 7.55722 22.00113 0.037890 -0.055474 -0.094391 3.12761 5.35261 23.06493 0.063540 -0.074214 -0.197928 3.25815 2.99010 19.48040 0.024211 0.033157 -0.096565 6.73285 0.40232 23.06493 0.063540 -0.074214 -0.197928 6.86338 7.94040 19.48040 0.024211 0.033157 -0.096565 1.26339 1.32005 17.19589 -0.030508 0.066863 -0.012266 5.72958 8.58917 13.43517 -0.001457 -0.055608 0.040428 4.86862 6.27034 17.19589 -0.030508 0.066863 -0.012266 2.12435 3.63888 13.43517 -0.001457 -0.055608 0.040428 2.16740 0.22975 16.54112 0.105599 -0.038446 0.035248 4.65686 9.65254 14.05813 0.147485 0.141285 -0.013354 5.77264 5.18005 16.54112 0.105599 -0.038446 0.035248 1.05162 4.70225 14.05813 0.147485 0.141285 -0.013354 1.44819 4.48259 16.90721 -0.189662 -0.089845 -0.191050 5.70982 5.36601 13.78078 0.029151 -0.098623 -0.081077 5.05343 9.43289 16.90721 -0.189662 -0.089845 -0.191050 2.10459 0.41572 13.78078 0.029151 -0.098623 -0.081077 2.11257 5.81209 17.33574 0.005117 0.019134 -0.078415 5.01800 4.02540 13.19327 0.006872 0.042460 0.035361 5.71781 0.86180 17.33574 0.005117 0.019134 -0.078415 1.41277 8.97569 13.19327 0.006872 0.042460 0.035361 1.51973 7.72065 15.47659 0.110040 0.036015 0.038206 6.17821 2.05515 13.89063 -0.029526 0.050469 -0.038234 5.12497 2.77035 15.47659 0.110040 0.036015 0.038206 2.57297 7.00545 13.89063 -0.029526 0.050469 -0.038234 0.12575 7.16618 15.13724 0.125013 -0.026167 -0.049716 0.34483 2.42038 14.64430 -0.054926 0.120753 -0.013840 3.73098 2.21589 15.13724 0.125013 -0.026167 -0.049716 3.95006 7.37068 14.64430 -0.054926 0.120753 -0.013840 0.85884 1.17209 19.73241 0.096020 -0.098363 0.111605 0.79032 7.14805 22.49176 -0.134986 -0.207684 -0.028441 4.46407 6.12239 19.73241 0.096020 -0.098363 0.111605 4.39556 2.19775 22.49176 -0.134986 -0.207684 -0.028441 1.82930 9.83568 20.16476 0.220538 -0.041625 0.011148 2.03679 7.98908 22.18583 0.324534 0.074371 -0.339279 5.43453 4.88539 20.16476 0.220538 -0.041625 0.011148 5.64203 3.03879 22.18583 0.324534 0.074371 -0.339279 0.72645 4.74120 20.39892 -0.086032 -0.011369 -0.162931 1.10397 2.80150 22.40549 0.021597 0.067114 0.071925 4.33168 -0.20909 20.39892 -0.086032 -0.011369 -0.162931 4.70921 7.75180 22.40549 0.021597 0.067114 0.071925 1.63776 5.99150 20.01630 0.004992 -0.109597 0.013741 1.77577 1.79686 21.43063 -0.011271 0.118076 0.019930 5.24300 1.04121 20.01630 0.004992 -0.109597 0.013741 5.38100 6.74716 21.43063 -0.011271 0.118076 0.019930 2.40533 5.01486 23.62571 -0.191886 0.039706 0.086012 2.44474 2.86302 18.92374 0.079521 0.073041 0.143046 6.01056 0.06456 23.62571 -0.191886 0.039706 0.086012 6.04998 7.81332 18.92374 0.079521 0.073041 0.143046 0.32863 0.08973 23.51937 0.145509 -0.027707 0.030765 0.45589 7.80417 18.90452 -0.078628 -0.059755 0.061534 3.93386 5.04003 23.51937 0.145509 -0.027707 0.030765 4.06112 2.85387 18.90452 -0.078628 -0.059755 0.061534 ----------------------------------------------------------------------------------- total drift: 0.001674 -0.001188 -0.003368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1534456119 eV energy without entropy= -503.1226776015 energy(sigma->0) = -503.13806161 d Force = 0.2137071E-01[ 0.113E-02, 0.416E-01] d Energy = 0.2131874E-01 0.520E-04 d Force = 0.1354758E+02[ 0.137E+02, 0.134E+02] d Ewald = 0.1354674E+02 0.840E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4222644E-01 (-0.1571556E+01) number of electron 319.9999994 magnetization augmentation part 24.2617292 magnetization free energy = -0.498132314603E+03 energy without entropy= -0.498096890182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3163631E-01 (-0.3295588E-01) number of electron 319.9999994 magnetization augmentation part 24.2971335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 0.9516 free energy = -0.498163950915E+03 energy without entropy= -0.498142882789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4232874E-01 (-0.2603038E-02) number of electron 319.9999994 magnetization augmentation part 24.0689186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5901 1.0764 0.1038 free energy = -0.498206279659E+03 energy without entropy= -0.498143100066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4620059E-01 (-0.1495503E-01) number of electron 319.9999994 magnetization augmentation part 24.2950788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8096 1.4535 0.8866 0.0887 free energy = -0.498160079070E+03 energy without entropy= -0.498139160980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6006976E-02 (-0.5634078E-02) number of electron 319.9999994 magnetization augmentation part 24.2925952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 1.7780 0.9383 0.0892 0.1920 free energy = -0.498166086046E+03 energy without entropy= -0.498146432753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8064456E-02 (-0.2981734E-02) number of electron 319.9999994 magnetization augmentation part 24.2928523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 2.2082 1.0352 1.0352 0.0890 0.1696 free energy = -0.498158021590E+03 energy without entropy= -0.498135904822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1663783E-02 (-0.2206825E-03) number of electron 319.9999994 magnetization augmentation part 24.2874789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 2.4942 1.1229 1.1229 0.7124 0.0890 0.1686 free energy = -0.498156357807E+03 energy without entropy= -0.498131331002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6905789E-03 (-0.3563232E-04) number of electron 319.9999994 magnetization augmentation part 24.2789773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 2.6140 1.5611 1.1223 0.8896 0.8896 0.0890 0.1684 free energy = -0.498155667228E+03 energy without entropy= -0.498126585125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4152139E-04 (-0.7684652E-04) number of electron 319.9999994 magnetization augmentation part 24.2711981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 2.5687 1.7166 1.1481 0.9306 0.9306 0.7845 0.0890 0.1683 free energy = -0.498155625707E+03 energy without entropy= -0.498123098661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1629544E-04 (-0.9158869E-04) number of electron 319.9999994 magnetization augmentation part 24.2721617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 2.4671 1.6657 1.0562 1.0562 1.0615 0.7511 0.7511 0.0890 0.1683 free energy = -0.498155609411E+03 energy without entropy= -0.498123375221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2123306E-04 (-0.4005960E-04) number of electron 319.9999994 magnetization augmentation part 24.2741010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 2.3904 1.7486 1.7486 1.3807 0.9991 0.8695 0.8695 0.0890 0.1683 0.5676 free energy = -0.498155588178E+03 energy without entropy= -0.498124155564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1037399E-04 (-0.1233018E-04) number of electron 319.9999994 magnetization augmentation part 24.2745755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.4550 1.7283 1.6650 1.6650 0.9029 0.9029 0.9298 0.9298 0.0890 0.1683 0.5206 free energy = -0.498155598552E+03 energy without entropy= -0.498124379876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7265509E-05 (-0.9445719E-06) number of electron 319.9999994 magnetization augmentation part 24.2745755 magnetization free energy = -0.498155605818E+03 energy without entropy= -0.498124339259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4448 2 -41.4448 3 -44.9125 4 -44.9125 5 -99.8287 6 -96.0789 7 -99.8287 8 -96.0788 9 -79.6663 10 -75.8395 11 -79.6663 12 -75.8396 13 -79.7162 14 -75.4972 15 -79.7162 16 -75.4969 17 -79.1853 18 -76.1608 19 -79.1853 20 -76.1609 21 -79.4851 22 -76.0431 23 -79.4850 24 -76.0428 25 -78.2878 26 -77.0500 27 -78.2878 28 -77.0500 29 -78.6028 30 -76.4170 31 -78.6028 32 -76.4170 33 -77.3258 34 -77.4184 35 -77.3258 36 -77.4185 37 -80.4896 38 -81.5693 39 -80.4896 40 -81.5693 41 -80.4281 42 -81.1450 43 -80.4281 44 -81.1450 45 -81.6798 46 -79.9814 47 -81.6798 48 -79.9814 49 -42.2281 50 -39.7736 51 -42.2281 52 -39.7736 53 -42.0502 54 -40.2259 55 -42.0502 56 -40.2259 57 -42.2979 58 -39.5864 59 -42.2980 60 -39.5864 61 -42.3250 62 -39.7491 63 -42.3250 64 -39.7490 65 -40.9477 66 -39.8620 67 -40.9476 68 -39.8620 69 -40.3960 70 -41.1159 71 -40.3959 72 -41.1160 73 -43.1367 74 -45.2025 75 -43.1367 76 -45.2025 77 -43.4983 78 -45.2308 79 -43.4983 80 -45.2308 81 -43.3463 82 -45.1382 83 -43.3463 84 -45.1382 85 -43.8371 86 -44.0606 87 -43.8371 88 -44.0606 89 -45.4801 90 -43.2924 91 -45.4801 92 -43.2924 93 -45.3397 94 -43.1373 95 -45.3397 96 -43.1372 E-fermi : -1.9533 XC(G=0): -4.3622 alpha+bet : -3.1374 Fermi energy: -1.9533192352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2662 2.00000 2 -28.2507 2.00000 3 -26.4212 2.00000 4 -26.3823 2.00000 5 -26.1952 2.00000 6 -26.1626 2.00000 7 -25.7866 2.00000 8 -25.7810 2.00000 9 -25.1675 2.00000 10 -25.0606 2.00000 11 -24.9683 2.00000 12 -24.9655 2.00000 13 -24.5882 2.00000 14 -24.5762 2.00000 15 -24.5611 2.00000 16 -24.5448 2.00000 17 -24.1813 2.00000 18 -24.1544 2.00000 19 -24.0383 2.00000 20 -24.0359 2.00000 21 -23.9422 2.00000 22 -23.8475 2.00000 23 -23.3298 2.00000 24 -23.2944 2.00000 25 -23.0462 2.00000 26 -23.0279 2.00000 27 -22.1419 2.00000 28 -22.1192 2.00000 29 -21.8334 2.00000 30 -21.8245 2.00000 31 -21.6082 2.00000 32 -21.5326 2.00000 33 -21.1758 2.00000 34 -21.0671 2.00000 35 -20.4265 2.00000 36 -20.3973 2.00000 37 -20.3563 2.00000 38 -20.3530 2.00000 39 -20.2343 2.00000 40 -20.0984 2.00000 41 -14.6322 2.00000 42 -14.1722 2.00000 43 -14.0806 2.00000 44 -14.0309 2.00000 45 -13.9476 2.00000 46 -13.9302 2.00000 47 -13.5183 2.00000 48 -13.4935 2.00000 49 -13.3367 2.00000 50 -13.1144 2.00000 51 -13.0740 2.00000 52 -12.7638 2.00000 53 -12.6047 2.00000 54 -12.4928 2.00000 55 -11.8701 2.00000 56 -11.7447 2.00000 57 -11.6074 2.00000 58 -11.4894 2.00000 59 -11.3861 2.00000 60 -11.3359 2.00000 61 -11.2752 2.00000 62 -11.2525 2.00000 63 -11.0644 2.00000 64 -11.0055 2.00000 65 -10.9378 2.00000 66 -10.8058 2.00000 67 -10.7518 2.00000 68 -10.6187 2.00000 69 -10.5614 2.00000 70 -10.5347 2.00000 71 -10.3852 2.00000 72 -10.3308 2.00000 73 -10.1027 2.00000 74 -10.0833 2.00000 75 -10.0385 2.00000 76 -9.9503 2.00000 77 -9.8583 2.00000 78 -9.8149 2.00000 79 -9.6588 2.00000 80 -9.6210 2.00000 81 -9.6056 2.00000 82 -9.5789 2.00000 83 -9.4556 2.00000 84 -9.3747 2.00000 85 -9.1019 2.00000 86 -8.7384 2.00000 87 -8.6884 2.00000 88 -8.6197 2.00000 89 -8.5901 2.00000 90 -8.5059 2.00000 91 -8.4827 2.00000 92 -8.4028 2.00000 93 -8.3951 2.00000 94 -8.2140 2.00000 95 -8.2082 2.00000 96 -8.1166 2.00000 97 -8.0953 2.00000 98 -8.0499 2.00000 99 -8.0014 2.00000 100 -7.9968 2.00000 101 -7.8991 2.00000 102 -7.8580 2.00000 103 -7.8487 2.00000 104 -7.8162 2.00000 105 -7.7402 2.00000 106 -7.7131 2.00000 107 -7.6367 2.00000 108 -7.5694 2.00000 109 -7.5564 2.00000 110 -7.5319 2.00000 111 -7.5145 2.00000 112 -7.4009 2.00000 113 -7.3041 2.00000 114 -7.1418 2.00000 115 -7.0929 2.00000 116 -6.9841 2.00000 117 -6.9354 2.00000 118 -6.8290 2.00000 119 -6.7284 2.00000 120 -6.6717 2.00000 121 -6.6353 2.00000 122 -6.6252 2.00000 123 -6.4632 2.00000 124 -6.4377 2.00000 125 -6.3152 2.00000 126 -6.1067 2.00000 127 -5.9458 2.00000 128 -5.9456 2.00000 129 -5.8316 2.00000 130 -5.7960 2.00000 131 -5.7806 2.00000 132 -5.7606 2.00000 133 -5.5010 2.00000 134 -5.4111 2.00000 135 -5.2453 2.00000 136 -5.2437 2.00000 137 -4.8755 2.00000 138 -4.8566 2.00000 139 -4.8033 2.00000 140 -4.5971 2.00000 141 -4.5404 2.00000 142 -4.4212 2.00000 143 -4.4077 2.00000 144 -4.3490 2.00000 145 -4.2255 2.00000 146 -4.1332 2.00000 147 -3.9903 2.00000 148 -3.9056 2.00000 149 -3.8661 2.00000 150 -3.8606 2.00000 151 -3.7652 2.00000 152 -3.7533 2.00000 153 -3.3638 2.00000 154 -3.3069 2.00000 155 -2.4745 2.00000 156 -2.4041 2.00000 157 -2.3087 2.00000 158 -2.2107 2.00000 159 -2.1512 2.00000 160 -2.0116 1.90086 161 -1.9775 1.50647 162 -1.0189 0.00000 163 -0.6602 0.00000 164 -0.2096 0.00000 165 0.5941 0.00000 166 0.7463 0.00000 167 0.8064 0.00000 168 1.1729 0.00000 169 1.4269 0.00000 170 1.5580 0.00000 171 1.8272 0.00000 172 1.9077 0.00000 173 2.1689 0.00000 174 2.2005 0.00000 175 2.3574 0.00000 176 2.4275 0.00000 177 2.6645 0.00000 178 2.7092 0.00000 179 2.7611 0.00000 180 2.7674 0.00000 181 2.8626 0.00000 182 3.0424 0.00000 183 3.0660 0.00000 184 3.2306 0.00000 185 3.3159 0.00000 186 3.5382 0.00000 187 3.5644 0.00000 188 3.6407 0.00000 189 3.7582 0.00000 190 3.7782 0.00000 191 3.8429 0.00000 192 3.8653 0.00000 193 4.0314 0.00000 194 4.0720 0.00000 195 4.1287 0.00000 196 4.1614 0.00000 197 4.2015 0.00000 198 4.3041 0.00000 199 4.3079 0.00000 200 4.4329 0.00000 201 4.4706 0.00000 202 4.5520 0.00000 203 4.5639 0.00000 204 4.6956 0.00000 205 4.7837 0.00000 206 4.8137 0.00000 207 4.9494 0.00000 208 4.9536 0.00000 209 5.1134 0.00000 210 5.1879 0.00000 211 5.2567 0.00000 212 5.3162 0.00000 213 5.3467 0.00000 214 5.4101 0.00000 215 5.4341 0.00000 216 5.5525 0.00000 217 5.5739 0.00000 218 5.6292 0.00000 219 5.6412 0.00000 220 5.7260 0.00000 221 5.7599 0.00000 222 5.8451 0.00000 223 5.9076 0.00000 224 5.9861 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2601 2.00000 2 -28.2523 2.00000 3 -26.4114 2.00000 4 -26.3920 2.00000 5 -26.1860 2.00000 6 -26.1698 2.00000 7 -25.7872 2.00000 8 -25.7844 2.00000 9 -25.1269 2.00000 10 -25.0608 2.00000 11 -25.0084 2.00000 12 -24.9996 2.00000 13 -24.6296 2.00000 14 -24.6234 2.00000 15 -24.5565 2.00000 16 -24.5483 2.00000 17 -24.1629 2.00000 18 -24.1509 2.00000 19 -24.0105 2.00000 20 -23.9957 2.00000 21 -23.8942 2.00000 22 -23.8400 2.00000 23 -23.3285 2.00000 24 -23.3107 2.00000 25 -23.0367 2.00000 26 -23.0271 2.00000 27 -22.1350 2.00000 28 -22.1230 2.00000 29 -21.8525 2.00000 30 -21.8465 2.00000 31 -21.5723 2.00000 32 -21.5333 2.00000 33 -21.1463 2.00000 34 -21.0948 2.00000 35 -20.4164 2.00000 36 -20.3992 2.00000 37 -20.3695 2.00000 38 -20.3670 2.00000 39 -20.1898 2.00000 40 -20.1243 2.00000 41 -14.6253 2.00000 42 -14.4386 2.00000 43 -14.0690 2.00000 44 -14.0440 2.00000 45 -13.9271 2.00000 46 -13.9228 2.00000 47 -13.5226 2.00000 48 -13.5182 2.00000 49 -13.2928 2.00000 50 -13.1748 2.00000 51 -12.9707 2.00000 52 -12.8673 2.00000 53 -12.6576 2.00000 54 -12.3452 2.00000 55 -11.9135 2.00000 56 -11.8615 2.00000 57 -11.4568 2.00000 58 -11.4402 2.00000 59 -11.3377 2.00000 60 -11.2054 2.00000 61 -11.1451 2.00000 62 -11.1382 2.00000 63 -10.9900 2.00000 64 -10.9586 2.00000 65 -10.8664 2.00000 66 -10.8351 2.00000 67 -10.8068 2.00000 68 -10.7179 2.00000 69 -10.5854 2.00000 70 -10.5394 2.00000 71 -10.4229 2.00000 72 -10.4121 2.00000 73 -10.1026 2.00000 74 -10.0378 2.00000 75 -10.0164 2.00000 76 -9.9343 2.00000 77 -9.8517 2.00000 78 -9.7994 2.00000 79 -9.7281 2.00000 80 -9.6402 2.00000 81 -9.5583 2.00000 82 -9.5183 2.00000 83 -9.4444 2.00000 84 -9.3739 2.00000 85 -9.0637 2.00000 86 -8.7792 2.00000 87 -8.6955 2.00000 88 -8.6396 2.00000 89 -8.6090 2.00000 90 -8.5416 2.00000 91 -8.5118 2.00000 92 -8.4317 2.00000 93 -8.3380 2.00000 94 -8.3116 2.00000 95 -8.1704 2.00000 96 -8.1683 2.00000 97 -8.0857 2.00000 98 -8.0763 2.00000 99 -8.0378 2.00000 100 -7.9919 2.00000 101 -7.9042 2.00000 102 -7.8797 2.00000 103 -7.8572 2.00000 104 -7.8294 2.00000 105 -7.7068 2.00000 106 -7.6993 2.00000 107 -7.6411 2.00000 108 -7.5988 2.00000 109 -7.5269 2.00000 110 -7.5202 2.00000 111 -7.4694 2.00000 112 -7.3944 2.00000 113 -7.3936 2.00000 114 -7.2561 2.00000 115 -7.0066 2.00000 116 -6.9637 2.00000 117 -6.9235 2.00000 118 -6.8516 2.00000 119 -6.7433 2.00000 120 -6.6962 2.00000 121 -6.6425 2.00000 122 -6.6214 2.00000 123 -6.3983 2.00000 124 -6.3966 2.00000 125 -6.2354 2.00000 126 -6.1336 2.00000 127 -6.0616 2.00000 128 -6.0292 2.00000 129 -5.8644 2.00000 130 -5.8602 2.00000 131 -5.7841 2.00000 132 -5.7632 2.00000 133 -5.4849 2.00000 134 -5.4297 2.00000 135 -5.2243 2.00000 136 -5.2234 2.00000 137 -4.9125 2.00000 138 -4.8842 2.00000 139 -4.7921 2.00000 140 -4.7229 2.00000 141 -4.4864 2.00000 142 -4.4336 2.00000 143 -4.3448 2.00000 144 -4.3121 2.00000 145 -4.2232 2.00000 146 -4.1788 2.00000 147 -3.9708 2.00000 148 -3.9360 2.00000 149 -3.8607 2.00000 150 -3.8489 2.00000 151 -3.7691 2.00000 152 -3.7631 2.00000 153 -3.3474 2.00000 154 -3.3171 2.00000 155 -2.4516 2.00000 156 -2.4178 2.00000 157 -2.1901 2.00000 158 -2.1615 2.00000 159 -2.0090 1.88463 160 -1.9913 1.71790 161 -1.9102 0.22299 162 -1.0276 0.00000 163 -0.5441 0.00000 164 -0.0817 0.00000 165 -0.0331 0.00000 166 0.5506 0.00000 167 0.6716 0.00000 168 1.1562 0.00000 169 1.3200 0.00000 170 1.6577 0.00000 171 1.9255 0.00000 172 1.9506 0.00000 173 2.2463 0.00000 174 2.3509 0.00000 175 2.5105 0.00000 176 2.5528 0.00000 177 2.5691 0.00000 178 2.7550 0.00000 179 2.8784 0.00000 180 2.9682 0.00000 181 3.0843 0.00000 182 3.1927 0.00000 183 3.1983 0.00000 184 3.3357 0.00000 185 3.3942 0.00000 186 3.4206 0.00000 187 3.4947 0.00000 188 3.5726 0.00000 189 3.5955 0.00000 190 3.6686 0.00000 191 3.7949 0.00000 192 3.8066 0.00000 193 3.9354 0.00000 194 3.9695 0.00000 195 4.0955 0.00000 196 4.1558 0.00000 197 4.1593 0.00000 198 4.3277 0.00000 199 4.4408 0.00000 200 4.5068 0.00000 201 4.5852 0.00000 202 4.6270 0.00000 203 4.7155 0.00000 204 4.7389 0.00000 205 4.8053 0.00000 206 4.8624 0.00000 207 4.9066 0.00000 208 4.9553 0.00000 209 5.0367 0.00000 210 5.1489 0.00000 211 5.1620 0.00000 212 5.2486 0.00000 213 5.2906 0.00000 214 5.4021 0.00000 215 5.4125 0.00000 216 5.5114 0.00000 217 5.5457 0.00000 218 5.5657 0.00000 219 5.6052 0.00000 220 5.7008 0.00000 221 5.7625 0.00000 222 5.8145 0.00000 223 5.8341 0.00000 224 5.8966 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2585 2.00000 2 -28.2585 2.00000 3 -26.4032 2.00000 4 -26.4032 2.00000 5 -26.1776 2.00000 6 -26.1776 2.00000 7 -25.7840 2.00000 8 -25.7840 2.00000 9 -25.1164 2.00000 10 -25.1164 2.00000 11 -24.9646 2.00000 12 -24.9646 2.00000 13 -24.5832 2.00000 14 -24.5832 2.00000 15 -24.5530 2.00000 16 -24.5529 2.00000 17 -24.1670 2.00000 18 -24.1670 2.00000 19 -24.0500 2.00000 20 -24.0500 2.00000 21 -23.8797 2.00000 22 -23.8797 2.00000 23 -23.3131 2.00000 24 -23.3131 2.00000 25 -23.0379 2.00000 26 -23.0378 2.00000 27 -22.1314 2.00000 28 -22.1314 2.00000 29 -21.8290 2.00000 30 -21.8290 2.00000 31 -21.5688 2.00000 32 -21.5688 2.00000 33 -21.1264 2.00000 34 -21.1264 2.00000 35 -20.4098 2.00000 36 -20.4096 2.00000 37 -20.3579 2.00000 38 -20.3578 2.00000 39 -20.1611 2.00000 40 -20.1611 2.00000 41 -14.4517 2.00000 42 -14.4517 2.00000 43 -14.0580 2.00000 44 -14.0580 2.00000 45 -13.9340 2.00000 46 -13.9340 2.00000 47 -13.4770 2.00000 48 -13.4770 2.00000 49 -13.1433 2.00000 50 -13.1433 2.00000 51 -12.9107 2.00000 52 -12.9107 2.00000 53 -12.6944 2.00000 54 -12.6944 2.00000 55 -11.6584 2.00000 56 -11.6584 2.00000 57 -11.5410 2.00000 58 -11.5410 2.00000 59 -11.4759 2.00000 60 -11.4759 2.00000 61 -11.2544 2.00000 62 -11.2544 2.00000 63 -10.8979 2.00000 64 -10.8979 2.00000 65 -10.8196 2.00000 66 -10.8196 2.00000 67 -10.7676 2.00000 68 -10.7676 2.00000 69 -10.6145 2.00000 70 -10.6145 2.00000 71 -10.4850 2.00000 72 -10.4850 2.00000 73 -10.0906 2.00000 74 -10.0905 2.00000 75 -9.9117 2.00000 76 -9.9117 2.00000 77 -9.7935 2.00000 78 -9.7935 2.00000 79 -9.6320 2.00000 80 -9.6320 2.00000 81 -9.6132 2.00000 82 -9.6132 2.00000 83 -9.4463 2.00000 84 -9.4462 2.00000 85 -8.9244 2.00000 86 -8.9244 2.00000 87 -8.6223 2.00000 88 -8.6223 2.00000 89 -8.5558 2.00000 90 -8.5558 2.00000 91 -8.4446 2.00000 92 -8.4446 2.00000 93 -8.2952 2.00000 94 -8.2952 2.00000 95 -8.1763 2.00000 96 -8.1763 2.00000 97 -8.0807 2.00000 98 -8.0807 2.00000 99 -8.0122 2.00000 100 -8.0122 2.00000 101 -7.8398 2.00000 102 -7.8398 2.00000 103 -7.8142 2.00000 104 -7.8142 2.00000 105 -7.7000 2.00000 106 -7.7000 2.00000 107 -7.5761 2.00000 108 -7.5761 2.00000 109 -7.5408 2.00000 110 -7.5408 2.00000 111 -7.5014 2.00000 112 -7.5014 2.00000 113 -7.2630 2.00000 114 -7.2630 2.00000 115 -7.0649 2.00000 116 -7.0649 2.00000 117 -6.9084 2.00000 118 -6.9084 2.00000 119 -6.6944 2.00000 120 -6.6944 2.00000 121 -6.6334 2.00000 122 -6.6334 2.00000 123 -6.4165 2.00000 124 -6.4164 2.00000 125 -6.1736 2.00000 126 -6.1736 2.00000 127 -5.9796 2.00000 128 -5.9796 2.00000 129 -5.8048 2.00000 130 -5.8048 2.00000 131 -5.7710 2.00000 132 -5.7710 2.00000 133 -5.4567 2.00000 134 -5.4567 2.00000 135 -5.2494 2.00000 136 -5.2494 2.00000 137 -4.8774 2.00000 138 -4.8774 2.00000 139 -4.6582 2.00000 140 -4.6581 2.00000 141 -4.4806 2.00000 142 -4.4806 2.00000 143 -4.3766 2.00000 144 -4.3765 2.00000 145 -4.2154 2.00000 146 -4.2153 2.00000 147 -3.9464 2.00000 148 -3.9463 2.00000 149 -3.8497 2.00000 150 -3.8496 2.00000 151 -3.7703 2.00000 152 -3.7702 2.00000 153 -3.3341 2.00000 154 -3.3341 2.00000 155 -2.4358 2.00000 156 -2.4357 2.00000 157 -2.1802 2.00000 158 -2.1801 2.00000 159 -1.9975 1.78811 160 -1.9973 1.78630 161 -1.8878 0.06373 162 -1.8878 0.06373 163 -0.0445 0.00000 164 -0.0445 0.00000 165 0.6117 0.00000 166 0.6117 0.00000 167 1.0559 0.00000 168 1.0559 0.00000 169 1.3139 0.00000 170 1.3139 0.00000 171 1.5739 0.00000 172 1.5739 0.00000 173 2.3684 0.00000 174 2.3684 0.00000 175 2.4389 0.00000 176 2.4389 0.00000 177 2.7353 0.00000 178 2.7353 0.00000 179 2.8522 0.00000 180 2.8522 0.00000 181 3.0348 0.00000 182 3.0349 0.00000 183 3.1024 0.00000 184 3.1024 0.00000 185 3.3858 0.00000 186 3.3858 0.00000 187 3.6098 0.00000 188 3.6098 0.00000 189 3.7965 0.00000 190 3.7966 0.00000 191 3.8836 0.00000 192 3.8836 0.00000 193 4.0273 0.00000 194 4.0273 0.00000 195 4.1463 0.00000 196 4.1463 0.00000 197 4.2551 0.00000 198 4.2551 0.00000 199 4.3183 0.00000 200 4.3183 0.00000 201 4.5587 0.00000 202 4.5589 0.00000 203 4.7112 0.00000 204 4.7114 0.00000 205 4.7818 0.00000 206 4.7819 0.00000 207 4.8832 0.00000 208 4.8832 0.00000 209 5.0852 0.00000 210 5.0853 0.00000 211 5.2551 0.00000 212 5.2552 0.00000 213 5.3373 0.00000 214 5.3375 0.00000 215 5.4003 0.00000 216 5.4005 0.00000 217 5.4881 0.00000 218 5.4882 0.00000 219 5.6472 0.00000 220 5.6472 0.00000 221 5.7638 0.00000 222 5.7639 0.00000 223 5.8167 0.00000 224 5.8168 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2579 2.00000 2 -28.2544 2.00000 3 -26.4103 2.00000 4 -26.3927 2.00000 5 -26.1914 2.00000 6 -26.1650 2.00000 7 -25.7869 2.00000 8 -25.7853 2.00000 9 -25.1213 2.00000 10 -25.0844 2.00000 11 -24.9958 2.00000 12 -24.9857 2.00000 13 -24.6444 2.00000 14 -24.6167 2.00000 15 -24.5529 2.00000 16 -24.5519 2.00000 17 -24.1648 2.00000 18 -24.1498 2.00000 19 -24.0328 2.00000 20 -23.9775 2.00000 21 -23.8832 2.00000 22 -23.8456 2.00000 23 -23.3285 2.00000 24 -23.3109 2.00000 25 -23.0401 2.00000 26 -23.0241 2.00000 27 -22.1322 2.00000 28 -22.1264 2.00000 29 -21.8604 2.00000 30 -21.8414 2.00000 31 -21.5622 2.00000 32 -21.5348 2.00000 33 -21.1620 2.00000 34 -21.0844 2.00000 35 -20.4227 2.00000 36 -20.3953 2.00000 37 -20.3768 2.00000 38 -20.3489 2.00000 39 -20.2111 2.00000 40 -20.1114 2.00000 41 -14.6163 2.00000 42 -14.4593 2.00000 43 -14.0771 2.00000 44 -14.0379 2.00000 45 -13.9258 2.00000 46 -13.9246 2.00000 47 -13.5330 2.00000 48 -13.4823 2.00000 49 -13.2263 2.00000 50 -13.1784 2.00000 51 -12.9631 2.00000 52 -12.9550 2.00000 53 -12.6262 2.00000 54 -12.4738 2.00000 55 -11.7740 2.00000 56 -11.7199 2.00000 57 -11.4911 2.00000 58 -11.4396 2.00000 59 -11.4188 2.00000 60 -11.4026 2.00000 61 -11.2148 2.00000 62 -11.0812 2.00000 63 -10.9335 2.00000 64 -10.9320 2.00000 65 -10.8345 2.00000 66 -10.7869 2.00000 67 -10.7500 2.00000 68 -10.7437 2.00000 69 -10.6034 2.00000 70 -10.5005 2.00000 71 -10.4935 2.00000 72 -10.4514 2.00000 73 -10.0559 2.00000 74 -10.0130 2.00000 75 -10.0129 2.00000 76 -9.9822 2.00000 77 -9.7981 2.00000 78 -9.7347 2.00000 79 -9.7116 2.00000 80 -9.6591 2.00000 81 -9.5977 2.00000 82 -9.5613 2.00000 83 -9.4343 2.00000 84 -9.3702 2.00000 85 -9.0581 2.00000 86 -8.9494 2.00000 87 -8.6609 2.00000 88 -8.6373 2.00000 89 -8.5472 2.00000 90 -8.5420 2.00000 91 -8.4836 2.00000 92 -8.4592 2.00000 93 -8.4092 2.00000 94 -8.2299 2.00000 95 -8.2125 2.00000 96 -8.1527 2.00000 97 -8.1209 2.00000 98 -8.0287 2.00000 99 -8.0120 2.00000 100 -7.9990 2.00000 101 -7.9316 2.00000 102 -7.9130 2.00000 103 -7.7954 2.00000 104 -7.7913 2.00000 105 -7.6738 2.00000 106 -7.6482 2.00000 107 -7.5942 2.00000 108 -7.5646 2.00000 109 -7.5256 2.00000 110 -7.5091 2.00000 111 -7.4790 2.00000 112 -7.4554 2.00000 113 -7.3353 2.00000 114 -7.3178 2.00000 115 -7.1821 2.00000 116 -6.9983 2.00000 117 -6.8996 2.00000 118 -6.8777 2.00000 119 -6.7646 2.00000 120 -6.7046 2.00000 121 -6.6457 2.00000 122 -6.5496 2.00000 123 -6.3943 2.00000 124 -6.3161 2.00000 125 -6.2202 2.00000 126 -6.1760 2.00000 127 -6.0652 2.00000 128 -6.0497 2.00000 129 -5.8673 2.00000 130 -5.8573 2.00000 131 -5.7855 2.00000 132 -5.7667 2.00000 133 -5.4991 2.00000 134 -5.4020 2.00000 135 -5.2415 2.00000 136 -5.2032 2.00000 137 -4.9293 2.00000 138 -4.8612 2.00000 139 -4.7786 2.00000 140 -4.7121 2.00000 141 -4.4737 2.00000 142 -4.4677 2.00000 143 -4.3355 2.00000 144 -4.3354 2.00000 145 -4.2163 2.00000 146 -4.1826 2.00000 147 -3.9554 2.00000 148 -3.9451 2.00000 149 -3.8730 2.00000 150 -3.8429 2.00000 151 -3.7754 2.00000 152 -3.7619 2.00000 153 -3.3476 2.00000 154 -3.3119 2.00000 155 -2.4612 2.00000 156 -2.4161 2.00000 157 -2.1790 2.00000 158 -2.1629 2.00000 159 -2.0064 1.86644 160 -1.9943 1.75343 161 -1.5657 0.00000 162 -1.5076 0.00000 163 -0.5714 0.00000 164 -0.3975 0.00000 165 0.3785 0.00000 166 0.5328 0.00000 167 1.1098 0.00000 168 1.1318 0.00000 169 1.5528 0.00000 170 1.5954 0.00000 171 1.7221 0.00000 172 1.8035 0.00000 173 2.2293 0.00000 174 2.2749 0.00000 175 2.5101 0.00000 176 2.5154 0.00000 177 2.6803 0.00000 178 2.7308 0.00000 179 2.7619 0.00000 180 2.8643 0.00000 181 3.0226 0.00000 182 3.1170 0.00000 183 3.2172 0.00000 184 3.3222 0.00000 185 3.3877 0.00000 186 3.4349 0.00000 187 3.4902 0.00000 188 3.5371 0.00000 189 3.6858 0.00000 190 3.6935 0.00000 191 3.7851 0.00000 192 3.9307 0.00000 193 3.9798 0.00000 194 3.9913 0.00000 195 4.1587 0.00000 196 4.1653 0.00000 197 4.2746 0.00000 198 4.2894 0.00000 199 4.4001 0.00000 200 4.4057 0.00000 201 4.4888 0.00000 202 4.6226 0.00000 203 4.6948 0.00000 204 4.7340 0.00000 205 4.8208 0.00000 206 4.8851 0.00000 207 4.9108 0.00000 208 4.9798 0.00000 209 5.0454 0.00000 210 5.1300 0.00000 211 5.1821 0.00000 212 5.1931 0.00000 213 5.2898 0.00000 214 5.3077 0.00000 215 5.3696 0.00000 216 5.4024 0.00000 217 5.5021 0.00000 218 5.5793 0.00000 219 5.6400 0.00000 220 5.6752 0.00000 221 5.7503 0.00000 222 5.7571 0.00000 223 5.8426 0.00000 224 5.8993 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.679 -0.000 0.003 -0.001 -0.000 0.007 -0.003 9.679 30.941 -0.001 0.013 -0.006 -0.001 0.028 -0.012 -0.000 -0.001 6.922 0.001 -0.000 10.353 0.001 -0.000 0.003 0.013 0.001 6.923 0.001 0.001 10.355 0.002 -0.001 -0.006 -0.000 0.001 6.921 -0.000 0.002 10.352 -0.000 -0.001 10.353 0.001 -0.000 14.568 0.002 -0.001 0.007 0.028 0.001 10.355 0.002 0.002 14.570 0.004 -0.003 -0.012 -0.000 0.002 10.352 -0.001 0.004 14.564 -0.000 -0.001 -0.004 0.000 0.001 -0.004 0.000 0.001 0.000 0.001 0.008 -0.001 0.000 0.010 -0.001 0.000 0.001 0.002 0.000 0.010 0.002 0.000 0.011 0.002 0.002 0.004 0.000 -0.004 0.010 0.000 -0.005 0.011 -0.001 -0.002 0.001 0.001 -0.003 0.002 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.005 -0.046 0.017 -0.001 0.006 -0.003 0.004 0.004 -0.006 -0.026 0.016 -0.042 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 0.005 -0.000 0.096 0.001 0.001 -0.010 -0.000 -0.000 0.001 -0.003 -0.000 -0.001 -0.011 -0.046 0.002 0.001 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 0.002 0.011 -0.010 0.017 -0.001 0.001 -0.015 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.005 -0.021 0.003 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.001 0.001 -0.003 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.001 -0.002 -0.008 -0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.011 0.004 -0.000 -0.003 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.006 0.000 -0.000 0.002 0.005 0.000 -0.000 -0.001 0.002 0.002 0.018 -0.013 0.009 -0.026 0.001 -0.001 0.011 -0.021 0.000 -0.001 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.011 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289632 Edisp (eV): -5.06406 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78116.74356 77852.63565-84506.88184 -109.18757 676.94415 84.45371 Hartree 82763.66628 82917.87489-76956.82144 -92.40526 370.20217 132.10321 E(xc) -1468.09633 -1470.74719 -1472.49039 -0.29790 1.68561 -0.08337 Local ************************157115.36140 205.98577 -980.71275 -244.09108 n-local -844.63727 -842.57996 -849.35689 0.50592 2.51287 -0.84783 augment 202.57418 214.14393 218.97863 -0.35927 -4.35188 1.92467 Kinetic 6002.09293 6161.81522 6240.46643 -4.93304 -64.10751 27.21409 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.48344 -6.76646 -5.99985 -0.03044 0.29160 0.01554 ------------------------------------------------------------------------------------- Total 1.98646 -1.52120 -4.00531 -0.72179 2.46427 0.68895 in kB 1.71472 -1.31311 -3.45740 -0.62305 2.12716 0.59470 external pressure = -1.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.688E+01 0.191E+00 0.139E+03 -.623E+01 -.894E-01 -.141E+03 -.634E+00 -.192E+00 0.158E+01 0.197E-03 -.739E-03 0.191E-04 0.688E+01 0.189E+00 0.139E+03 -.623E+01 -.894E-01 -.141E+03 -.634E+00 -.192E+00 0.158E+01 -.146E-03 0.796E-03 0.297E-03 -.302E+00 -.356E+00 -.275E+03 -.125E+00 0.591E+00 0.273E+03 0.365E+00 -.287E+00 0.205E+01 -.333E-04 -.128E-04 -.162E-03 -.302E+00 -.356E+00 -.275E+03 -.125E+00 0.591E+00 0.273E+03 0.365E+00 -.287E+00 0.205E+01 -.361E-04 0.152E-04 -.149E-03 0.103E+02 -.199E+02 -.281E+03 -.111E+02 0.214E+02 0.277E+03 0.817E+00 -.167E+01 0.469E+01 0.135E-03 -.180E-04 -.215E-02 0.793E+01 0.161E+02 0.996E+03 -.907E+01 -.175E+02 -.100E+04 0.135E+01 0.126E+01 0.593E+01 -.319E-03 -.189E-03 0.108E-01 0.103E+02 -.199E+02 -.281E+03 -.111E+02 0.214E+02 0.277E+03 0.817E+00 -.167E+01 0.469E+01 0.207E-03 0.224E-03 -.178E-02 0.793E+01 0.161E+02 0.996E+03 -.907E+01 -.175E+02 -.100E+04 0.135E+01 0.126E+01 0.593E+01 0.144E-02 0.112E-02 0.427E-03 -.177E+03 0.108E+03 -.283E+03 0.210E+03 -.128E+03 0.281E+03 -.332E+02 0.203E+02 0.204E+01 0.753E-04 0.831E-04 -.151E-02 0.200E+03 -.182E+03 0.111E+04 -.229E+03 0.215E+03 -.112E+04 0.292E+02 -.331E+02 0.142E+02 0.376E-02 -.511E-02 0.652E-02 -.177E+03 0.108E+03 -.283E+03 0.210E+03 -.128E+03 0.281E+03 -.332E+02 0.203E+02 0.204E+01 0.842E-04 0.882E-04 -.190E-02 0.200E+03 -.182E+03 0.111E+04 -.229E+03 0.215E+03 -.112E+04 0.292E+02 -.331E+02 0.142E+02 -.372E-02 0.629E-02 0.699E-02 0.140E+02 -.101E+03 -.775E+03 -.168E+02 0.116E+03 0.808E+03 0.289E+01 -.151E+02 -.336E+02 0.758E-04 -.809E-04 -.104E-02 -.407E+01 0.206E+03 0.129E+04 0.528E+01 -.241E+03 -.133E+04 -.124E+01 0.352E+02 0.402E+02 0.215E-03 -.509E-02 0.414E-02 0.140E+02 -.101E+03 -.775E+03 -.168E+02 0.116E+03 0.808E+03 0.289E+01 -.151E+02 -.336E+02 0.976E-04 0.885E-04 -.943E-03 -.407E+01 0.206E+03 0.129E+04 0.528E+01 -.241E+03 -.133E+04 -.124E+01 0.352E+02 0.402E+02 0.332E-03 0.558E-02 0.102E-01 -.145E+02 -.163E+03 0.153E+03 0.180E+02 0.192E+03 -.193E+03 -.359E+01 -.296E+02 0.401E+02 -.532E-04 -.308E-03 -.256E-02 0.616E+02 0.123E+03 0.545E+03 -.688E+02 -.138E+03 -.514E+03 0.727E+01 0.156E+02 -.301E+02 -.158E-02 -.405E-02 0.901E-02 -.145E+02 -.163E+03 0.153E+03 0.180E+02 0.192E+03 -.193E+03 -.359E+01 -.296E+02 0.401E+02 0.133E-03 0.585E-03 -.225E-02 0.616E+02 0.123E+03 0.545E+03 -.688E+02 -.138E+03 -.514E+03 0.727E+01 0.156E+02 -.301E+02 0.163E-02 0.353E-02 -.221E-02 0.187E+03 0.131E+03 -.250E+03 -.221E+03 -.158E+03 0.246E+03 0.337E+02 0.270E+02 0.453E+01 -.846E-04 0.743E-04 -.212E-02 -.259E+03 -.812E+02 0.994E+03 0.296E+03 0.977E+02 -.996E+03 -.366E+02 -.164E+02 0.199E+01 0.472E-02 0.299E-02 0.791E-02 0.187E+03 0.131E+03 -.250E+03 -.221E+03 -.158E+03 0.246E+03 0.337E+02 0.270E+02 0.453E+01 -.110E-04 0.536E-04 -.157E-02 -.259E+03 -.812E+02 0.994E+03 0.296E+03 0.977E+02 -.996E+03 -.366E+02 -.164E+02 0.199E+01 -.382E-02 -.243E-02 0.439E-02 -.213E+02 -.268E+02 0.219E+03 0.724E+01 0.372E+02 -.257E+03 0.140E+02 -.106E+02 0.374E+02 -.225E-03 -.656E-03 -.113E-02 0.289E+02 0.298E+02 0.579E+03 -.208E+02 -.403E+02 -.550E+03 -.817E+01 0.105E+02 -.285E+02 0.183E-02 -.358E-02 0.121E-02 -.213E+02 -.268E+02 0.219E+03 0.724E+01 0.372E+02 -.257E+03 0.140E+02 -.106E+02 0.374E+02 0.267E-03 0.101E-02 -.195E-02 0.289E+02 0.298E+02 0.579E+03 -.208E+02 -.403E+02 -.550E+03 -.817E+01 0.105E+02 -.285E+02 -.203E-02 0.382E-02 0.283E-02 -.372E+02 0.442E+02 0.643E+02 0.731E+02 -.604E+02 -.703E+02 -.358E+02 0.161E+02 0.617E+01 -.251E-03 0.819E-03 -.230E-02 0.437E+02 -.564E+02 0.765E+03 -.685E+02 0.658E+02 -.755E+03 0.248E+02 -.936E+01 -.104E+02 0.145E-02 0.507E-02 0.369E-02 -.372E+02 0.442E+02 0.643E+02 0.731E+02 -.604E+02 -.703E+02 -.358E+02 0.161E+02 0.617E+01 0.147E-03 -.572E-03 -.215E-02 0.437E+02 -.564E+02 0.765E+03 -.685E+02 0.658E+02 -.755E+03 0.248E+02 -.936E+01 -.104E+02 -.138E-02 -.554E-02 0.342E-02 0.451E+02 -.176E+02 0.201E+03 -.612E+02 0.357E+02 -.172E+03 0.160E+02 -.180E+02 -.293E+02 0.282E-03 -.528E-03 -.317E-02 -.366E+02 -.546E+01 0.500E+03 0.209E+02 -.826E+01 -.475E+03 0.157E+02 0.137E+02 -.259E+02 0.154E-02 -.488E-03 0.334E-02 0.451E+02 -.176E+02 0.201E+03 -.612E+02 0.357E+02 -.172E+03 0.160E+02 -.180E+02 -.293E+02 0.146E-03 0.693E-03 0.158E-02 -.366E+02 -.546E+01 0.500E+03 0.209E+02 -.826E+01 -.475E+03 0.157E+02 0.137E+02 -.259E+02 -.131E-02 0.889E-03 -.120E-02 0.128E+02 0.118E+02 -.752E+03 -.250E+02 -.955E+01 0.778E+03 0.121E+02 -.207E+01 -.262E+02 0.252E-03 0.133E-03 -.194E-03 -.256E+02 -.109E+02 -.105E+04 0.464E+01 0.451E+02 0.106E+04 0.209E+02 -.341E+02 -.868E+01 -.467E-03 0.247E-03 -.855E-03 0.128E+02 0.118E+02 -.752E+03 -.250E+02 -.955E+01 0.778E+03 0.121E+02 -.207E+01 -.262E+02 0.264E-03 0.243E-03 -.238E-03 -.256E+02 -.109E+02 -.105E+04 0.464E+01 0.451E+02 0.106E+04 0.209E+02 -.341E+02 -.868E+01 -.467E-03 0.272E-03 -.820E-03 0.280E+01 -.229E+02 -.805E+03 0.990E+01 0.208E+02 0.836E+03 -.125E+02 0.221E+01 -.308E+02 -.184E-03 -.100E-03 -.120E-03 -.205E+02 0.169E+01 -.103E+04 0.552E+02 0.112E+02 0.103E+04 -.348E+02 -.129E+02 -.516E+01 -.199E-04 -.575E-04 0.450E-04 0.280E+01 -.229E+02 -.805E+03 0.990E+01 0.208E+02 0.836E+03 -.125E+02 0.221E+01 -.308E+02 -.171E-03 -.207E-03 -.729E-04 -.205E+02 0.169E+01 -.103E+04 0.552E+02 0.112E+02 0.103E+04 -.348E+02 -.129E+02 -.516E+01 -.145E-04 -.741E-04 -.301E-05 0.166E+02 -.670E+02 -.106E+04 -.193E+02 0.944E+02 0.102E+04 0.273E+01 -.275E+02 0.346E+02 0.384E-04 -.710E-04 -.824E-03 -.808E+01 0.443E+01 -.490E+03 0.917E+01 -.159E+01 0.519E+03 -.110E+01 -.281E+01 -.289E+02 -.967E-04 -.225E-03 -.810E-03 0.166E+02 -.670E+02 -.106E+04 -.193E+02 0.944E+02 0.102E+04 0.273E+01 -.275E+02 0.346E+02 0.413E-04 -.884E-04 -.818E-03 -.808E+01 0.443E+01 -.490E+03 0.917E+01 -.159E+01 0.519E+03 -.110E+01 -.281E+01 -.289E+02 -.683E-04 -.342E-03 -.109E-02 0.297E+01 -.268E+02 -.472E+02 -.471E+01 0.308E+02 0.541E+02 0.173E+01 -.395E+01 -.694E+01 0.585E-05 -.244E-04 -.291E-03 0.687E+00 0.156E+02 0.180E+03 0.148E+01 -.185E+02 -.186E+03 -.219E+01 0.288E+01 0.562E+01 0.815E-03 -.945E-03 0.212E-03 0.297E+01 -.268E+02 -.472E+02 -.471E+01 0.308E+02 0.541E+02 0.173E+01 -.395E+01 -.694E+01 0.375E-04 0.929E-04 -.415E-03 0.689E+00 0.155E+02 0.180E+03 0.148E+01 -.185E+02 -.186E+03 -.219E+01 0.288E+01 0.562E+01 -.690E-03 0.936E-03 0.115E-02 -.520E+02 0.373E+02 0.174E+02 0.581E+02 -.428E+02 -.160E+02 -.604E+01 0.549E+01 -.141E+01 -.350E-05 -.186E-03 -.255E-03 0.442E+02 -.206E+02 0.123E+03 -.495E+02 0.254E+02 -.125E+03 0.544E+01 -.462E+01 0.165E+01 0.199E-03 -.786E-03 0.792E-03 -.520E+02 0.373E+02 0.174E+02 0.581E+02 -.428E+02 -.160E+02 -.604E+01 0.549E+01 -.141E+01 0.938E-04 0.116E-03 -.315E-03 0.442E+02 -.206E+02 0.123E+03 -.495E+02 0.254E+02 -.125E+03 0.544E+01 -.462E+01 0.165E+01 -.176E-03 0.756E-03 0.142E-03 0.547E+02 0.307E+02 0.253E+02 -.619E+02 -.345E+02 -.261E+02 0.723E+01 0.385E+01 0.645E+00 -.841E-04 0.109E-03 -.353E-03 -.329E+02 -.263E+02 0.124E+03 0.390E+02 0.302E+02 -.124E+03 -.590E+01 -.390E+01 -.430E-01 0.429E-03 0.723E-03 0.262E-03 0.547E+02 0.307E+02 0.253E+02 -.619E+02 -.345E+02 -.261E+02 0.723E+01 0.385E+01 0.645E+00 -.368E-04 -.135E-03 -.353E-03 -.329E+02 -.263E+02 0.124E+03 0.390E+02 0.302E+02 -.124E+03 -.590E+01 -.390E+01 -.430E-01 -.532E-03 -.841E-03 0.947E-03 0.190E+02 -.518E+02 -.200E+02 -.205E+02 0.593E+02 0.230E+02 0.153E+01 -.740E+01 -.304E+01 -.567E-04 0.107E-03 -.465E-03 -.160E+02 0.274E+02 0.187E+03 0.171E+02 -.335E+02 -.192E+03 -.107E+01 0.604E+01 0.447E+01 0.422E-03 0.121E-02 0.978E-03 0.190E+02 -.518E+02 -.200E+02 -.205E+02 0.593E+02 0.230E+02 0.153E+01 -.740E+01 -.304E+01 -.935E-05 -.365E-04 -.336E-03 -.160E+02 0.274E+02 0.187E+03 0.171E+02 -.335E+02 -.192E+03 -.107E+01 0.604E+01 0.447E+01 -.402E-03 -.150E-02 0.722E-03 -.630E+02 0.127E+01 0.677E+02 0.705E+02 -.204E+01 -.697E+02 -.751E+01 0.799E+00 0.214E+01 -.107E-03 -.801E-04 -.514E-03 0.150E+00 -.176E+01 0.162E+03 -.321E+01 0.234E+01 -.168E+03 0.306E+01 -.533E+00 0.518E+01 0.725E-03 -.137E-03 0.142E-02 -.630E+02 0.127E+01 0.677E+02 0.705E+02 -.204E+01 -.697E+02 -.751E+01 0.799E+00 0.214E+01 0.902E-04 0.122E-03 0.399E-03 0.152E+00 -.176E+01 0.162E+03 -.321E+01 0.234E+01 -.168E+03 0.306E+01 -.533E+00 0.518E+01 -.683E-03 0.180E-03 -.174E-03 0.367E+02 0.387E+02 0.854E+02 -.400E+02 -.436E+02 -.898E+02 0.333E+01 0.479E+01 0.428E+01 0.163E-03 0.171E-03 -.398E-03 -.630E+02 -.373E+02 0.105E+03 0.699E+02 0.413E+02 -.106E+03 -.702E+01 -.387E+01 0.973E+00 -.793E-04 0.373E-05 0.544E-03 0.367E+02 0.387E+02 0.854E+02 -.400E+02 -.436E+02 -.898E+02 0.333E+01 0.479E+01 0.428E+01 -.137E-04 0.932E-04 0.783E-03 -.630E+02 -.373E+02 0.105E+03 0.699E+02 0.413E+02 -.106E+03 -.702E+01 -.387E+01 0.973E+00 -.198E-03 -.920E-04 0.170E-04 0.950E+01 -.159E+02 -.582E+02 -.107E+02 0.196E+02 0.539E+02 0.126E+01 -.381E+01 0.442E+01 0.476E-04 -.815E-05 -.115E-03 0.234E+02 0.781E+02 -.184E+03 -.262E+02 -.860E+02 0.185E+03 0.272E+01 0.782E+01 -.800E+00 -.659E-04 0.229E-04 -.149E-03 0.950E+01 -.159E+02 -.582E+02 -.107E+02 0.196E+02 0.539E+02 0.126E+01 -.381E+01 0.442E+01 0.494E-04 0.136E-04 -.139E-03 0.234E+02 0.781E+02 -.184E+03 -.262E+02 -.860E+02 0.185E+03 0.272E+01 0.782E+01 -.800E+00 -.658E-04 0.236E-04 -.143E-03 -.381E+02 0.218E+02 -.905E+02 0.435E+02 -.258E+02 0.883E+02 -.521E+01 0.391E+01 0.221E+01 -.290E-04 0.552E-04 -.103E-03 -.800E+02 0.279E+01 -.156E+03 0.880E+02 -.320E+01 0.153E+03 -.803E+01 0.482E+00 0.192E+01 -.321E-04 0.237E-04 -.127E-03 -.381E+02 0.218E+02 -.905E+02 0.435E+02 -.258E+02 0.883E+02 -.521E+01 0.391E+01 0.221E+01 -.253E-04 0.811E-04 -.103E-03 -.800E+02 0.279E+01 -.156E+03 0.880E+02 -.320E+01 0.153E+03 -.803E+01 0.482E+00 0.192E+01 -.312E-04 0.271E-04 -.121E-03 0.389E+02 0.180E+02 -.110E+03 -.443E+02 -.217E+02 0.108E+03 0.539E+01 0.376E+01 0.191E+01 0.560E-04 0.523E-04 -.737E-04 0.722E+02 -.192E+02 -.211E+03 -.794E+02 0.209E+02 0.215E+03 0.722E+01 -.166E+01 -.353E+01 0.927E-04 -.238E-04 -.106E-03 0.389E+02 0.180E+02 -.110E+03 -.443E+02 -.217E+02 0.108E+03 0.539E+01 0.376E+01 0.191E+01 0.580E-04 0.305E-04 -.708E-04 0.722E+02 -.192E+02 -.211E+03 -.794E+02 0.209E+02 0.215E+03 0.722E+01 -.166E+01 -.353E+01 0.928E-04 -.258E-04 -.111E-03 -.258E+01 -.414E+02 -.608E+02 0.355E+01 0.468E+02 0.553E+02 -.955E+00 -.549E+01 0.543E+01 -.428E-04 -.433E-04 -.100E-03 0.170E+01 0.485E+02 -.124E+03 -.297E+01 -.542E+02 0.120E+03 0.122E+01 0.579E+01 0.408E+01 0.725E-05 0.218E-04 -.115E-04 -.258E+01 -.414E+02 -.608E+02 0.355E+01 0.468E+02 0.553E+02 -.955E+00 -.549E+01 0.543E+01 -.390E-04 -.634E-04 -.745E-04 0.170E+01 0.485E+02 -.124E+03 -.297E+01 -.542E+02 0.120E+03 0.122E+01 0.579E+01 0.408E+01 0.851E-05 0.237E-04 -.233E-04 0.663E+02 0.232E+02 -.228E+03 -.726E+02 -.258E+02 0.233E+03 0.620E+01 0.269E+01 -.464E+01 0.560E-04 -.323E-04 -.266E-03 0.356E+02 0.647E+01 -.158E+02 -.419E+02 -.740E+01 0.116E+02 0.636E+01 0.985E+00 0.429E+01 -.434E-04 -.360E-04 -.256E-03 0.663E+02 0.232E+02 -.228E+03 -.726E+02 -.258E+02 0.233E+03 0.620E+01 0.269E+01 -.464E+01 0.573E-04 -.335E-04 -.266E-03 0.356E+02 0.647E+01 -.158E+02 -.419E+02 -.740E+01 0.116E+02 0.636E+01 0.985E+00 0.429E+01 -.321E-04 -.591E-04 -.319E-03 -.685E+02 0.170E+02 -.222E+03 0.756E+02 -.196E+02 0.225E+03 -.693E+01 0.259E+01 -.369E+01 -.710E-04 0.527E-04 -.240E-03 -.332E+02 0.651E+01 -.164E+02 0.393E+02 -.769E+01 0.121E+02 -.611E+01 0.111E+01 0.433E+01 0.111E-04 -.470E-04 -.339E-03 -.685E+02 0.170E+02 -.222E+03 0.756E+02 -.196E+02 0.225E+03 -.693E+01 0.259E+01 -.369E+01 -.705E-04 0.540E-04 -.240E-03 -.332E+02 0.651E+01 -.164E+02 0.393E+02 -.769E+01 0.121E+02 -.611E+01 0.111E+01 0.433E+01 0.109E-04 -.243E-04 -.265E-03 ----------------------------------------------------------------------------------------------- -.195E+02 0.108E+03 0.655E+02 0.263E-12 -.888E-14 0.586E-12 0.195E+02 -.108E+03 -.655E+02 0.278E-02 0.409E-02 0.394E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11480 -0.07818 15.18506 0.025290 -0.094464 -0.001192 3.49044 4.87211 15.18506 0.025290 -0.094464 -0.001192 6.79237 9.12174 21.10255 -0.071823 -0.070171 0.167465 3.18714 4.17144 21.10255 -0.071823 -0.070171 0.167465 3.17237 8.08559 18.61073 0.051295 -0.177323 0.117311 3.88507 1.79107 12.50454 0.216048 -0.100404 -0.009453 6.77761 3.13530 18.61073 0.051295 -0.177323 0.117311 0.27984 6.74136 12.50454 0.216048 -0.100404 -0.009453 0.80901 2.28266 18.69230 0.057025 -0.075795 0.154479 6.51736 7.82735 12.29005 -0.212682 0.119577 0.025540 4.41424 7.23296 18.69230 0.057025 -0.075795 0.154479 2.91212 2.87706 12.29005 -0.212682 0.119577 0.025540 3.07312 8.84640 19.93211 0.012892 0.023413 0.110401 3.91462 0.81905 11.43495 -0.037926 -0.114421 -0.009913 6.67836 3.89610 19.93211 0.012892 0.023413 0.110401 0.30939 5.76935 11.43495 -0.037926 -0.114421 -0.009913 3.28245 8.98006 17.47659 -0.097786 0.122715 0.040109 3.54058 1.09572 13.85088 0.051188 -0.065437 0.155104 6.88769 4.02976 17.47659 -0.097786 0.122715 0.040109 -0.06465 6.04601 13.85088 0.051188 -0.065437 0.155104 1.99483 7.17742 18.56389 -0.065948 -0.004821 0.117365 5.24656 2.40467 12.73362 0.128059 0.049926 -0.080289 5.60006 2.22712 18.56389 -0.065948 -0.004821 0.117365 1.64133 7.35497 12.73362 0.128059 0.049926 -0.080289 1.45443 0.87283 16.35014 -0.106096 -0.168677 -0.002336 5.39730 9.01892 14.29842 -0.090600 0.000820 0.008580 5.05967 5.82312 16.35014 -0.106096 -0.168677 -0.002336 1.79206 4.06862 14.29842 -0.090600 0.000820 0.008580 2.31349 4.92603 16.96707 0.064522 -0.088192 0.098478 4.86121 4.81807 13.77379 -0.050426 0.021185 -0.110066 5.91873 -0.02427 16.96707 0.064522 -0.088192 0.098478 1.25598 9.76836 13.77379 -0.050426 0.021185 -0.110066 0.58160 7.82970 15.74903 -0.118733 0.159825 0.140343 6.70385 1.94972 14.77480 -0.050378 0.001862 -0.101560 4.18684 2.87941 15.74903 -0.118733 0.159825 0.140343 3.09862 6.90001 14.77480 -0.050378 0.001862 -0.101560 1.07167 0.51075 20.50438 -0.154560 0.158124 -0.044439 1.09255 8.06855 22.39138 -0.013798 0.075057 -0.130466 4.67690 5.46104 20.50438 -0.154560 0.158124 -0.044439 4.69778 3.11825 22.39138 -0.013798 0.075057 -0.130466 1.52297 5.29412 20.69896 0.194613 0.168536 -0.013503 1.96914 2.61087 21.99978 0.004795 -0.013479 -0.047277 5.12821 0.34383 20.69896 0.194613 0.168536 -0.013503 5.57437 7.56117 21.99978 0.004795 -0.013479 -0.047277 3.12796 5.35225 23.06259 0.005930 -0.132237 -0.117321 3.25988 2.99802 19.47966 -0.015481 0.036188 -0.019036 6.73319 0.40195 23.06259 0.005930 -0.132237 -0.117321 6.86511 7.94832 19.47966 -0.015481 0.036188 -0.019036 1.26140 1.32423 17.19474 -0.038674 0.043234 -0.058469 5.73124 8.58651 13.43781 -0.011632 -0.084249 -0.021805 4.86664 6.27453 17.19474 -0.038674 0.043234 -0.058469 2.12601 3.63621 13.43781 -0.011632 -0.084249 -0.021805 2.16370 0.22964 16.54398 0.068843 -0.009003 0.030051 4.65906 9.65483 14.05858 0.160843 0.105494 -0.023891 5.76894 5.17993 16.54398 0.068843 -0.009003 0.030051 1.05383 4.70454 14.05858 0.160843 0.105494 -0.023891 1.44210 4.48439 16.89909 -0.020050 0.001226 -0.161269 5.70640 5.35884 13.77659 0.077372 -0.022108 -0.063901 5.04734 9.43469 16.89909 -0.020050 0.001226 -0.161269 2.10117 0.40854 13.77659 0.077372 -0.022108 -0.063901 2.11199 5.81222 17.33365 -0.006178 0.075919 -0.041098 5.01524 4.02334 13.19757 -0.001506 -0.019701 -0.032901 5.71723 0.86192 17.33365 -0.006178 0.075919 -0.041098 1.41001 8.97364 13.19757 -0.001506 -0.019701 -0.032901 1.52513 7.72373 15.46918 -0.055345 0.061514 0.119026 6.18203 2.05545 13.88572 -0.011407 0.024676 0.016194 5.13036 2.77344 15.46918 -0.055345 0.061514 0.119026 2.57680 7.00574 13.88572 -0.011407 0.024676 0.016194 0.13467 7.16484 15.14083 0.028901 -0.084270 -0.109564 0.34615 2.42305 14.64341 -0.134317 0.060785 0.009173 3.73991 2.21454 15.14083 0.028901 -0.084270 -0.109564 3.95138 7.37335 14.64341 -0.134317 0.060785 0.009173 0.86427 1.17163 19.73276 0.070343 -0.135529 0.141551 0.79293 7.14380 22.48198 -0.073432 -0.108880 -0.034879 4.46951 6.12193 19.73276 0.070343 -0.135529 0.141551 4.39817 2.19351 22.48198 -0.073432 -0.108880 -0.034879 1.83406 9.83658 20.16979 0.169306 -0.034138 0.031845 2.03990 7.99293 22.16473 0.012101 0.083276 -0.263524 5.43929 4.88629 20.16979 0.169306 -0.034138 0.031845 5.64514 3.04264 22.16473 0.012101 0.083276 -0.263524 0.72918 4.74320 20.39840 -0.070661 0.016624 -0.147261 1.10527 2.80255 22.41068 0.053744 0.055622 0.056815 4.33441 -0.20709 20.39840 -0.070661 0.016624 -0.147261 4.71051 7.75285 22.41068 0.053744 0.055622 0.056815 1.63937 5.98766 19.99905 0.039030 -0.003549 -0.081462 1.77593 1.80196 21.43049 -0.025634 0.069410 -0.006746 5.24460 1.03737 19.99905 0.039030 -0.003549 -0.081462 5.38117 6.75225 21.43049 -0.025634 0.069410 -0.006746 2.40304 5.01777 23.62641 -0.103072 0.084709 0.026094 2.44763 2.87012 18.92388 0.048215 0.070374 0.119024 6.00828 0.06747 23.62641 -0.103072 0.084709 0.026094 6.05287 7.82042 18.92388 0.048215 0.070374 0.119024 0.32887 0.08634 23.51716 0.112106 -0.017463 0.019788 0.45635 7.80464 18.90674 -0.014317 -0.065777 0.028887 3.93410 5.03664 23.51716 0.112106 -0.017463 0.019788 4.06159 2.85435 18.90674 -0.014317 -0.065777 0.028887 ----------------------------------------------------------------------------------- total drift: 0.001641 -0.000561 -0.001590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2196674849 eV energy without entropy= -503.1884009261 energy(sigma->0) = -503.20403421 d Force = 0.6603956E-01[ 0.430E-01, 0.891E-01] d Energy = 0.6622187E-01-0.182E-03 d Force = 0.1450827E+02[ 0.148E+02, 0.142E+02] d Ewald = 0.1450971E+02-0.144E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066222 1 .order -0.066040 -0.089111 -0.042968 (g-gl).g = 0.254E+00 g.g = 0.240E+00 gl.gl = 0.280E+00 g(Force) = 0.240E+00 g(Stress)= 0.000E+00 ortho = 0.361E-02 gamma = 0.90664 trial = 0.36566 opt step = 0.69155 (harmonic = 0.70616) maximal distance =0.02753409 next E = -503.238944 (d E = -0.08550) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1561318E-04 (-0.1248832E+01) number of electron 319.9999996 magnetization augmentation part 24.2595127 magnetization free energy = -0.498155614165E+03 energy without entropy= -0.498119253104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2769562E-01 (-0.2634729E-01) number of electron 319.9999996 magnetization augmentation part 24.2981152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 0.9008 free energy = -0.498183309781E+03 energy without entropy= -0.498162340979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3091647E-01 (-0.2474689E-02) number of electron 319.9999996 magnetization augmentation part 24.0887866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5942 1.0768 0.1117 free energy = -0.498214226255E+03 energy without entropy= -0.498150190811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3450234E-01 (-0.6129731E-02) number of electron 319.9999996 magnetization augmentation part 24.2952949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 1.3757 0.8389 0.0950 free energy = -0.498179723913E+03 energy without entropy= -0.498158931374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5458912E-02 (-0.5808748E-02) number of electron 319.9999996 magnetization augmentation part 24.2937039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 1.7778 0.9295 0.0959 0.1769 free energy = -0.498185182825E+03 energy without entropy= -0.498166116966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8331914E-02 (-0.2271081E-02) number of electron 319.9999996 magnetization augmentation part 24.2932077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 2.2069 1.0497 1.0497 0.0955 0.1678 free energy = -0.498176850911E+03 energy without entropy= -0.498154924032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2164812E-02 (-0.1268993E-03) number of electron 319.9999996 magnetization augmentation part 24.2859283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 2.5328 1.1465 1.1465 0.7467 0.0955 0.1682 free energy = -0.498174686099E+03 energy without entropy= -0.498148999702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7097852E-03 (-0.2819077E-04) number of electron 319.9999996 magnetization augmentation part 24.2746703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 2.5108 1.3343 1.2347 0.8643 0.8643 0.0955 0.1681 free energy = -0.498173976314E+03 energy without entropy= -0.498142950141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6429287E-05 (-0.1057140E-04) number of electron 319.9999996 magnetization augmentation part 24.2711218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 2.4356 1.5560 0.9865 0.9865 1.1126 0.8750 0.0955 0.1681 free energy = -0.498173969884E+03 energy without entropy= -0.498141307028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1703702E-05 (-0.1798928E-05) number of electron 319.9999996 magnetization augmentation part 24.2711218 magnetization free energy = -0.498173968181E+03 energy without entropy= -0.498141732723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4774 2 -41.4774 3 -44.9095 4 -44.9095 5 -99.8341 6 -96.0903 7 -99.8341 8 -96.0903 9 -79.6624 10 -75.8383 11 -79.6624 12 -75.8381 13 -79.7663 14 -75.4659 15 -79.7663 16 -75.4661 17 -79.2002 18 -76.2221 19 -79.2002 20 -76.2220 21 -79.4491 22 -76.0776 23 -79.4492 24 -76.0777 25 -78.3068 26 -77.0876 27 -78.3067 28 -77.0877 29 -78.6036 30 -76.4899 31 -78.6036 32 -76.4899 33 -77.3756 34 -77.4597 35 -77.3757 36 -77.4596 37 -80.4724 38 -81.5452 39 -80.4724 40 -81.5452 41 -80.4069 42 -81.1646 43 -80.4069 44 -81.1646 45 -81.6779 46 -79.9782 47 -81.6779 48 -79.9782 49 -42.2282 50 -39.8061 51 -42.2282 52 -39.8063 53 -42.0638 54 -40.2662 55 -42.0638 56 -40.2663 57 -42.2662 58 -39.6898 59 -42.2662 60 -39.6897 61 -42.3346 62 -39.8275 63 -42.3346 64 -39.8275 65 -40.9481 66 -39.8973 67 -40.9482 68 -39.8971 69 -40.4838 70 -41.1229 71 -40.4839 72 -41.1227 73 -43.1141 74 -45.1483 75 -43.1141 76 -45.1483 77 -43.4951 78 -45.1190 79 -43.4951 80 -45.1190 81 -43.3532 82 -45.1393 83 -43.3532 84 -45.1393 85 -43.8216 86 -44.0903 87 -43.8216 88 -44.0903 89 -45.4479 90 -43.3051 91 -45.4479 92 -43.3051 93 -45.3241 94 -43.1445 95 -45.3241 96 -43.1445 E-fermi : -1.9463 XC(G=0): -4.3620 alpha+bet : -3.1374 Fermi energy: -1.9463469050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2787 2.00000 2 -28.2632 2.00000 3 -26.3974 2.00000 4 -26.3622 2.00000 5 -26.1344 2.00000 6 -26.1067 2.00000 7 -25.8007 2.00000 8 -25.7936 2.00000 9 -25.1612 2.00000 10 -25.0537 2.00000 11 -24.9517 2.00000 12 -24.9511 2.00000 13 -24.6175 2.00000 14 -24.6009 2.00000 15 -24.5927 2.00000 16 -24.5807 2.00000 17 -24.1883 2.00000 18 -24.1485 2.00000 19 -24.0580 2.00000 20 -24.0155 2.00000 21 -23.9521 2.00000 22 -23.8820 2.00000 23 -23.3213 2.00000 24 -23.2833 2.00000 25 -23.0560 2.00000 26 -23.0383 2.00000 27 -22.1782 2.00000 28 -22.1563 2.00000 29 -21.8699 2.00000 30 -21.8617 2.00000 31 -21.6480 2.00000 32 -21.5697 2.00000 33 -21.2633 2.00000 34 -21.1502 2.00000 35 -20.4374 2.00000 36 -20.4076 2.00000 37 -20.4003 2.00000 38 -20.3564 2.00000 39 -20.2834 2.00000 40 -20.2035 2.00000 41 -14.6351 2.00000 42 -14.1717 2.00000 43 -14.0613 2.00000 44 -14.0164 2.00000 45 -13.8860 2.00000 46 -13.8822 2.00000 47 -13.5117 2.00000 48 -13.5041 2.00000 49 -13.3416 2.00000 50 -13.1151 2.00000 51 -13.0695 2.00000 52 -12.7573 2.00000 53 -12.5991 2.00000 54 -12.4755 2.00000 55 -11.8763 2.00000 56 -11.7556 2.00000 57 -11.6112 2.00000 58 -11.4748 2.00000 59 -11.3904 2.00000 60 -11.3254 2.00000 61 -11.2707 2.00000 62 -11.2525 2.00000 63 -11.0641 2.00000 64 -11.0017 2.00000 65 -10.9521 2.00000 66 -10.8161 2.00000 67 -10.7460 2.00000 68 -10.6270 2.00000 69 -10.5548 2.00000 70 -10.5324 2.00000 71 -10.3844 2.00000 72 -10.3351 2.00000 73 -10.1073 2.00000 74 -10.0949 2.00000 75 -10.0619 2.00000 76 -9.9501 2.00000 77 -9.8681 2.00000 78 -9.8447 2.00000 79 -9.6609 2.00000 80 -9.6498 2.00000 81 -9.6125 2.00000 82 -9.5796 2.00000 83 -9.4851 2.00000 84 -9.4073 2.00000 85 -9.1463 2.00000 86 -8.7315 2.00000 87 -8.6741 2.00000 88 -8.6283 2.00000 89 -8.6234 2.00000 90 -8.4842 2.00000 91 -8.4812 2.00000 92 -8.4071 2.00000 93 -8.4054 2.00000 94 -8.2363 2.00000 95 -8.2130 2.00000 96 -8.1481 2.00000 97 -8.1294 2.00000 98 -8.0497 2.00000 99 -8.0052 2.00000 100 -8.0044 2.00000 101 -7.9024 2.00000 102 -7.8694 2.00000 103 -7.8502 2.00000 104 -7.8234 2.00000 105 -7.7718 2.00000 106 -7.7082 2.00000 107 -7.6554 2.00000 108 -7.5745 2.00000 109 -7.5736 2.00000 110 -7.5372 2.00000 111 -7.5109 2.00000 112 -7.4043 2.00000 113 -7.3180 2.00000 114 -7.1572 2.00000 115 -7.1349 2.00000 116 -6.9782 2.00000 117 -6.9762 2.00000 118 -6.8201 2.00000 119 -6.7708 2.00000 120 -6.7016 2.00000 121 -6.6728 2.00000 122 -6.6618 2.00000 123 -6.5243 2.00000 124 -6.4720 2.00000 125 -6.3455 2.00000 126 -6.1324 2.00000 127 -5.9563 2.00000 128 -5.9464 2.00000 129 -5.8433 2.00000 130 -5.7998 2.00000 131 -5.7849 2.00000 132 -5.7772 2.00000 133 -5.5085 2.00000 134 -5.4163 2.00000 135 -5.2624 2.00000 136 -5.2602 2.00000 137 -4.9105 2.00000 138 -4.8944 2.00000 139 -4.8520 2.00000 140 -4.6419 2.00000 141 -4.5872 2.00000 142 -4.4721 2.00000 143 -4.4500 2.00000 144 -4.4042 2.00000 145 -4.2748 2.00000 146 -4.1774 2.00000 147 -4.0106 2.00000 148 -3.9328 2.00000 149 -3.8841 2.00000 150 -3.8703 2.00000 151 -3.7981 2.00000 152 -3.7797 2.00000 153 -3.4284 2.00000 154 -3.3730 2.00000 155 -2.5003 2.00000 156 -2.4273 2.00000 157 -2.3039 2.00000 158 -2.2033 2.00000 159 -2.1456 2.00000 160 -2.0039 1.89647 161 -1.9708 1.51165 162 -1.0178 0.00000 163 -0.6532 0.00000 164 -0.2040 0.00000 165 0.6011 0.00000 166 0.7544 0.00000 167 0.8136 0.00000 168 1.1706 0.00000 169 1.4218 0.00000 170 1.5711 0.00000 171 1.8378 0.00000 172 1.9164 0.00000 173 2.1563 0.00000 174 2.2236 0.00000 175 2.3586 0.00000 176 2.4084 0.00000 177 2.6562 0.00000 178 2.7079 0.00000 179 2.7642 0.00000 180 2.7721 0.00000 181 2.8617 0.00000 182 3.0293 0.00000 183 3.0587 0.00000 184 3.2163 0.00000 185 3.3214 0.00000 186 3.5445 0.00000 187 3.5551 0.00000 188 3.6565 0.00000 189 3.7647 0.00000 190 3.7880 0.00000 191 3.8498 0.00000 192 3.8965 0.00000 193 4.0269 0.00000 194 4.0670 0.00000 195 4.1471 0.00000 196 4.1480 0.00000 197 4.2069 0.00000 198 4.2837 0.00000 199 4.2998 0.00000 200 4.4246 0.00000 201 4.4785 0.00000 202 4.5357 0.00000 203 4.5713 0.00000 204 4.6741 0.00000 205 4.7814 0.00000 206 4.8056 0.00000 207 4.9498 0.00000 208 4.9511 0.00000 209 5.1230 0.00000 210 5.1859 0.00000 211 5.2590 0.00000 212 5.3131 0.00000 213 5.3420 0.00000 214 5.4162 0.00000 215 5.4470 0.00000 216 5.5499 0.00000 217 5.5706 0.00000 218 5.6425 0.00000 219 5.6496 0.00000 220 5.7264 0.00000 221 5.7587 0.00000 222 5.8319 0.00000 223 5.9082 0.00000 224 5.9969 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2727 2.00000 2 -28.2649 2.00000 3 -26.3883 2.00000 4 -26.3707 2.00000 5 -26.1264 2.00000 6 -26.1126 2.00000 7 -25.8012 2.00000 8 -25.7976 2.00000 9 -25.1198 2.00000 10 -25.0539 2.00000 11 -24.9935 2.00000 12 -24.9869 2.00000 13 -24.6264 2.00000 14 -24.6207 2.00000 15 -24.6127 2.00000 16 -24.6044 2.00000 17 -24.1740 2.00000 18 -24.1595 2.00000 19 -24.0245 2.00000 20 -24.0176 2.00000 21 -23.8867 2.00000 22 -23.8500 2.00000 23 -23.3194 2.00000 24 -23.3003 2.00000 25 -23.0465 2.00000 26 -23.0370 2.00000 27 -22.1714 2.00000 28 -22.1598 2.00000 29 -21.8901 2.00000 30 -21.8844 2.00000 31 -21.6114 2.00000 32 -21.5706 2.00000 33 -21.2315 2.00000 34 -21.1783 2.00000 35 -20.4524 2.00000 36 -20.4292 2.00000 37 -20.3645 2.00000 38 -20.3482 2.00000 39 -20.2697 2.00000 40 -20.2257 2.00000 41 -14.6239 2.00000 42 -14.4349 2.00000 43 -14.0501 2.00000 44 -14.0279 2.00000 45 -13.8652 2.00000 46 -13.8638 2.00000 47 -13.5318 2.00000 48 -13.5302 2.00000 49 -13.2955 2.00000 50 -13.1759 2.00000 51 -12.9592 2.00000 52 -12.8553 2.00000 53 -12.6628 2.00000 54 -12.3463 2.00000 55 -11.9155 2.00000 56 -11.8668 2.00000 57 -11.4456 2.00000 58 -11.4409 2.00000 59 -11.3283 2.00000 60 -11.2126 2.00000 61 -11.1430 2.00000 62 -11.1368 2.00000 63 -10.9847 2.00000 64 -10.9586 2.00000 65 -10.8664 2.00000 66 -10.8445 2.00000 67 -10.8109 2.00000 68 -10.7306 2.00000 69 -10.5815 2.00000 70 -10.5378 2.00000 71 -10.4273 2.00000 72 -10.4184 2.00000 73 -10.0998 2.00000 74 -10.0575 2.00000 75 -10.0390 2.00000 76 -9.9277 2.00000 77 -9.8484 2.00000 78 -9.8007 2.00000 79 -9.7675 2.00000 80 -9.6804 2.00000 81 -9.5598 2.00000 82 -9.5133 2.00000 83 -9.4757 2.00000 84 -9.4064 2.00000 85 -9.1058 2.00000 86 -8.8161 2.00000 87 -8.6886 2.00000 88 -8.6306 2.00000 89 -8.6118 2.00000 90 -8.5235 2.00000 91 -8.5083 2.00000 92 -8.4298 2.00000 93 -8.3452 2.00000 94 -8.3113 2.00000 95 -8.1827 2.00000 96 -8.1755 2.00000 97 -8.1139 2.00000 98 -8.1074 2.00000 99 -8.0443 2.00000 100 -8.0026 2.00000 101 -7.9063 2.00000 102 -7.8843 2.00000 103 -7.8671 2.00000 104 -7.8409 2.00000 105 -7.7298 2.00000 106 -7.7034 2.00000 107 -7.6360 2.00000 108 -7.6163 2.00000 109 -7.5448 2.00000 110 -7.5233 2.00000 111 -7.4657 2.00000 112 -7.4181 2.00000 113 -7.4141 2.00000 114 -7.2677 2.00000 115 -7.0435 2.00000 116 -7.0055 2.00000 117 -6.9127 2.00000 118 -6.8425 2.00000 119 -6.7696 2.00000 120 -6.7223 2.00000 121 -6.6837 2.00000 122 -6.6650 2.00000 123 -6.4491 2.00000 124 -6.4363 2.00000 125 -6.2681 2.00000 126 -6.1543 2.00000 127 -6.0651 2.00000 128 -6.0469 2.00000 129 -5.8719 2.00000 130 -5.8661 2.00000 131 -5.7981 2.00000 132 -5.7797 2.00000 133 -5.4943 2.00000 134 -5.4368 2.00000 135 -5.2404 2.00000 136 -5.2403 2.00000 137 -4.9456 2.00000 138 -4.9204 2.00000 139 -4.8425 2.00000 140 -4.7723 2.00000 141 -4.5289 2.00000 142 -4.4779 2.00000 143 -4.3902 2.00000 144 -4.3653 2.00000 145 -4.2727 2.00000 146 -4.2248 2.00000 147 -3.9922 2.00000 148 -3.9607 2.00000 149 -3.8744 2.00000 150 -3.8565 2.00000 151 -3.8068 2.00000 152 -3.7943 2.00000 153 -3.4115 2.00000 154 -3.3820 2.00000 155 -2.4768 2.00000 156 -2.4417 2.00000 157 -2.1838 2.00000 158 -2.1561 2.00000 159 -2.0011 1.87840 160 -1.9840 1.71337 161 -1.9051 0.24349 162 -1.0243 0.00000 163 -0.5384 0.00000 164 -0.0760 0.00000 165 -0.0315 0.00000 166 0.5580 0.00000 167 0.6755 0.00000 168 1.1561 0.00000 169 1.3253 0.00000 170 1.6638 0.00000 171 1.9395 0.00000 172 1.9460 0.00000 173 2.2531 0.00000 174 2.3521 0.00000 175 2.5169 0.00000 176 2.5418 0.00000 177 2.5720 0.00000 178 2.7562 0.00000 179 2.8672 0.00000 180 2.9745 0.00000 181 3.0780 0.00000 182 3.1956 0.00000 183 3.2016 0.00000 184 3.3204 0.00000 185 3.3970 0.00000 186 3.4175 0.00000 187 3.5036 0.00000 188 3.5661 0.00000 189 3.5918 0.00000 190 3.6780 0.00000 191 3.8024 0.00000 192 3.8158 0.00000 193 3.9381 0.00000 194 3.9638 0.00000 195 4.0999 0.00000 196 4.1464 0.00000 197 4.1645 0.00000 198 4.3260 0.00000 199 4.4189 0.00000 200 4.5051 0.00000 201 4.5615 0.00000 202 4.6195 0.00000 203 4.7193 0.00000 204 4.7387 0.00000 205 4.8044 0.00000 206 4.8665 0.00000 207 4.9137 0.00000 208 4.9508 0.00000 209 5.0416 0.00000 210 5.1462 0.00000 211 5.1610 0.00000 212 5.2504 0.00000 213 5.2783 0.00000 214 5.4000 0.00000 215 5.4131 0.00000 216 5.5324 0.00000 217 5.5459 0.00000 218 5.5659 0.00000 219 5.6027 0.00000 220 5.6966 0.00000 221 5.7705 0.00000 222 5.8192 0.00000 223 5.8296 0.00000 224 5.9146 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2710 2.00000 2 -28.2710 2.00000 3 -26.3808 2.00000 4 -26.3808 2.00000 5 -26.1197 2.00000 6 -26.1197 2.00000 7 -25.7974 2.00000 8 -25.7974 2.00000 9 -25.1094 2.00000 10 -25.1094 2.00000 11 -24.9497 2.00000 12 -24.9497 2.00000 13 -24.6092 2.00000 14 -24.6092 2.00000 15 -24.5879 2.00000 16 -24.5879 2.00000 17 -24.1727 2.00000 18 -24.1727 2.00000 19 -24.0394 2.00000 20 -24.0394 2.00000 21 -23.9069 2.00000 22 -23.9069 2.00000 23 -23.3032 2.00000 24 -23.3032 2.00000 25 -23.0479 2.00000 26 -23.0478 2.00000 27 -22.1682 2.00000 28 -22.1680 2.00000 29 -21.8660 2.00000 30 -21.8659 2.00000 31 -21.6069 2.00000 32 -21.6068 2.00000 33 -21.2127 2.00000 34 -21.2127 2.00000 35 -20.4167 2.00000 36 -20.4167 2.00000 37 -20.3732 2.00000 38 -20.3732 2.00000 39 -20.2494 2.00000 40 -20.2494 2.00000 41 -14.4539 2.00000 42 -14.4539 2.00000 43 -14.0400 2.00000 44 -14.0400 2.00000 45 -13.8778 2.00000 46 -13.8778 2.00000 47 -13.4852 2.00000 48 -13.4852 2.00000 49 -13.1384 2.00000 50 -13.1384 2.00000 51 -12.9051 2.00000 52 -12.9051 2.00000 53 -12.6905 2.00000 54 -12.6905 2.00000 55 -11.6608 2.00000 56 -11.6608 2.00000 57 -11.5361 2.00000 58 -11.5361 2.00000 59 -11.4738 2.00000 60 -11.4738 2.00000 61 -11.2523 2.00000 62 -11.2522 2.00000 63 -10.8949 2.00000 64 -10.8949 2.00000 65 -10.8223 2.00000 66 -10.8223 2.00000 67 -10.7773 2.00000 68 -10.7772 2.00000 69 -10.6188 2.00000 70 -10.6188 2.00000 71 -10.4838 2.00000 72 -10.4838 2.00000 73 -10.1142 2.00000 74 -10.1141 2.00000 75 -9.9032 2.00000 76 -9.9032 2.00000 77 -9.7881 2.00000 78 -9.7881 2.00000 79 -9.6589 2.00000 80 -9.6588 2.00000 81 -9.6284 2.00000 82 -9.6284 2.00000 83 -9.4833 2.00000 84 -9.4832 2.00000 85 -8.9628 2.00000 86 -8.9627 2.00000 87 -8.6043 2.00000 88 -8.6043 2.00000 89 -8.5532 2.00000 90 -8.5531 2.00000 91 -8.4505 2.00000 92 -8.4505 2.00000 93 -8.3029 2.00000 94 -8.3029 2.00000 95 -8.1879 2.00000 96 -8.1879 2.00000 97 -8.0825 2.00000 98 -8.0825 2.00000 99 -8.0376 2.00000 100 -8.0375 2.00000 101 -7.8534 2.00000 102 -7.8534 2.00000 103 -7.8199 2.00000 104 -7.8199 2.00000 105 -7.7021 2.00000 106 -7.7021 2.00000 107 -7.5953 2.00000 108 -7.5952 2.00000 109 -7.5568 2.00000 110 -7.5568 2.00000 111 -7.5079 2.00000 112 -7.5079 2.00000 113 -7.2752 2.00000 114 -7.2752 2.00000 115 -7.1041 2.00000 116 -7.1040 2.00000 117 -6.9001 2.00000 118 -6.9001 2.00000 119 -6.7300 2.00000 120 -6.7299 2.00000 121 -6.6730 2.00000 122 -6.6729 2.00000 123 -6.4573 2.00000 124 -6.4572 2.00000 125 -6.2088 2.00000 126 -6.2088 2.00000 127 -5.9810 2.00000 128 -5.9810 2.00000 129 -5.8176 2.00000 130 -5.8176 2.00000 131 -5.7764 2.00000 132 -5.7764 2.00000 133 -5.4623 2.00000 134 -5.4623 2.00000 135 -5.2666 2.00000 136 -5.2665 2.00000 137 -4.9159 2.00000 138 -4.9158 2.00000 139 -4.7038 2.00000 140 -4.7037 2.00000 141 -4.5301 2.00000 142 -4.5300 2.00000 143 -4.4238 2.00000 144 -4.4238 2.00000 145 -4.2616 2.00000 146 -4.2615 2.00000 147 -3.9705 2.00000 148 -3.9704 2.00000 149 -3.8586 2.00000 150 -3.8586 2.00000 151 -3.8059 2.00000 152 -3.8058 2.00000 153 -3.3988 2.00000 154 -3.3988 2.00000 155 -2.4604 2.00000 156 -2.4603 2.00000 157 -2.1736 2.00000 158 -2.1735 2.00000 159 -1.9902 1.78524 160 -1.9901 1.78458 161 -1.8831 0.07342 162 -1.8831 0.07342 163 -0.0417 0.00000 164 -0.0417 0.00000 165 0.6130 0.00000 166 0.6130 0.00000 167 1.0685 0.00000 168 1.0685 0.00000 169 1.3220 0.00000 170 1.3220 0.00000 171 1.5827 0.00000 172 1.5827 0.00000 173 2.3639 0.00000 174 2.3639 0.00000 175 2.4398 0.00000 176 2.4398 0.00000 177 2.7256 0.00000 178 2.7256 0.00000 179 2.8325 0.00000 180 2.8325 0.00000 181 3.0358 0.00000 182 3.0359 0.00000 183 3.1083 0.00000 184 3.1083 0.00000 185 3.3739 0.00000 186 3.3739 0.00000 187 3.6232 0.00000 188 3.6232 0.00000 189 3.8018 0.00000 190 3.8020 0.00000 191 3.8894 0.00000 192 3.8895 0.00000 193 4.0313 0.00000 194 4.0314 0.00000 195 4.1564 0.00000 196 4.1564 0.00000 197 4.2621 0.00000 198 4.2621 0.00000 199 4.3168 0.00000 200 4.3168 0.00000 201 4.5641 0.00000 202 4.5645 0.00000 203 4.7010 0.00000 204 4.7013 0.00000 205 4.7666 0.00000 206 4.7667 0.00000 207 4.8817 0.00000 208 4.8818 0.00000 209 5.0899 0.00000 210 5.0899 0.00000 211 5.2590 0.00000 212 5.2590 0.00000 213 5.3342 0.00000 214 5.3343 0.00000 215 5.4010 0.00000 216 5.4011 0.00000 217 5.4882 0.00000 218 5.4886 0.00000 219 5.6504 0.00000 220 5.6505 0.00000 221 5.7663 0.00000 222 5.7664 0.00000 223 5.8176 0.00000 224 5.8178 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2671 2.00000 3 -26.3865 2.00000 4 -26.3723 2.00000 5 -26.1315 2.00000 6 -26.1079 2.00000 7 -25.8011 2.00000 8 -25.7982 2.00000 9 -25.1135 2.00000 10 -25.0781 2.00000 11 -24.9845 2.00000 12 -24.9683 2.00000 13 -24.6428 2.00000 14 -24.6134 2.00000 15 -24.6091 2.00000 16 -24.6080 2.00000 17 -24.1685 2.00000 18 -24.1660 2.00000 19 -24.0632 2.00000 20 -23.9598 2.00000 21 -23.9121 2.00000 22 -23.8421 2.00000 23 -23.3189 2.00000 24 -23.3007 2.00000 25 -23.0496 2.00000 26 -23.0342 2.00000 27 -22.1692 2.00000 28 -22.1627 2.00000 29 -21.8986 2.00000 30 -21.8793 2.00000 31 -21.6000 2.00000 32 -21.5715 2.00000 33 -21.2495 2.00000 34 -21.1670 2.00000 35 -20.4562 2.00000 36 -20.4196 2.00000 37 -20.3655 2.00000 38 -20.3503 2.00000 39 -20.2836 2.00000 40 -20.2143 2.00000 41 -14.6116 2.00000 42 -14.4609 2.00000 43 -14.0572 2.00000 44 -14.0230 2.00000 45 -13.8671 2.00000 46 -13.8610 2.00000 47 -13.5427 2.00000 48 -13.4962 2.00000 49 -13.2176 2.00000 50 -13.1817 2.00000 51 -12.9599 2.00000 52 -12.9408 2.00000 53 -12.6315 2.00000 54 -12.4806 2.00000 55 -11.7706 2.00000 56 -11.7251 2.00000 57 -11.4904 2.00000 58 -11.4317 2.00000 59 -11.4157 2.00000 60 -11.3941 2.00000 61 -11.2161 2.00000 62 -11.0780 2.00000 63 -10.9361 2.00000 64 -10.9213 2.00000 65 -10.8435 2.00000 66 -10.7984 2.00000 67 -10.7588 2.00000 68 -10.7492 2.00000 69 -10.6013 2.00000 70 -10.5055 2.00000 71 -10.4948 2.00000 72 -10.4541 2.00000 73 -10.0778 2.00000 74 -10.0352 2.00000 75 -10.0068 2.00000 76 -9.9789 2.00000 77 -9.7991 2.00000 78 -9.7454 2.00000 79 -9.7345 2.00000 80 -9.6512 2.00000 81 -9.5994 2.00000 82 -9.5955 2.00000 83 -9.4670 2.00000 84 -9.4162 2.00000 85 -9.0909 2.00000 86 -8.9890 2.00000 87 -8.6421 2.00000 88 -8.6323 2.00000 89 -8.5446 2.00000 90 -8.5414 2.00000 91 -8.4694 2.00000 92 -8.4646 2.00000 93 -8.4143 2.00000 94 -8.2326 2.00000 95 -8.2214 2.00000 96 -8.1514 2.00000 97 -8.1356 2.00000 98 -8.0579 2.00000 99 -8.0269 2.00000 100 -8.0214 2.00000 101 -7.9439 2.00000 102 -7.9276 2.00000 103 -7.7907 2.00000 104 -7.7875 2.00000 105 -7.6813 2.00000 106 -7.6415 2.00000 107 -7.6042 2.00000 108 -7.5771 2.00000 109 -7.5405 2.00000 110 -7.5258 2.00000 111 -7.4881 2.00000 112 -7.4869 2.00000 113 -7.3518 2.00000 114 -7.3354 2.00000 115 -7.2173 2.00000 116 -7.0436 2.00000 117 -6.8922 2.00000 118 -6.8662 2.00000 119 -6.7944 2.00000 120 -6.7354 2.00000 121 -6.6788 2.00000 122 -6.5867 2.00000 123 -6.4483 2.00000 124 -6.3543 2.00000 125 -6.2434 2.00000 126 -6.2150 2.00000 127 -6.0728 2.00000 128 -6.0555 2.00000 129 -5.8741 2.00000 130 -5.8616 2.00000 131 -5.8011 2.00000 132 -5.7822 2.00000 133 -5.5066 2.00000 134 -5.4092 2.00000 135 -5.2579 2.00000 136 -5.2198 2.00000 137 -4.9622 2.00000 138 -4.9017 2.00000 139 -4.8261 2.00000 140 -4.7604 2.00000 141 -4.5196 2.00000 142 -4.5154 2.00000 143 -4.3846 2.00000 144 -4.3793 2.00000 145 -4.2641 2.00000 146 -4.2293 2.00000 147 -3.9791 2.00000 148 -3.9691 2.00000 149 -3.8825 2.00000 150 -3.8548 2.00000 151 -3.8094 2.00000 152 -3.7967 2.00000 153 -3.4111 2.00000 154 -3.3770 2.00000 155 -2.4845 2.00000 156 -2.4406 2.00000 157 -2.1740 2.00000 158 -2.1576 2.00000 159 -1.9991 1.86399 160 -1.9860 1.73836 161 -1.5610 0.00000 162 -1.5028 0.00000 163 -0.5663 0.00000 164 -0.3924 0.00000 165 0.3793 0.00000 166 0.5361 0.00000 167 1.1146 0.00000 168 1.1316 0.00000 169 1.5562 0.00000 170 1.6047 0.00000 171 1.7279 0.00000 172 1.8110 0.00000 173 2.2351 0.00000 174 2.2836 0.00000 175 2.5139 0.00000 176 2.5188 0.00000 177 2.6797 0.00000 178 2.7192 0.00000 179 2.7662 0.00000 180 2.8602 0.00000 181 3.0079 0.00000 182 3.1115 0.00000 183 3.2180 0.00000 184 3.3243 0.00000 185 3.3866 0.00000 186 3.4293 0.00000 187 3.4913 0.00000 188 3.5480 0.00000 189 3.6798 0.00000 190 3.6960 0.00000 191 3.7943 0.00000 192 3.9332 0.00000 193 3.9748 0.00000 194 3.9934 0.00000 195 4.1522 0.00000 196 4.1580 0.00000 197 4.2704 0.00000 198 4.2857 0.00000 199 4.3970 0.00000 200 4.4045 0.00000 201 4.4950 0.00000 202 4.6263 0.00000 203 4.6724 0.00000 204 4.7369 0.00000 205 4.8175 0.00000 206 4.8855 0.00000 207 4.9180 0.00000 208 4.9769 0.00000 209 5.0548 0.00000 210 5.1306 0.00000 211 5.1775 0.00000 212 5.1929 0.00000 213 5.2988 0.00000 214 5.3032 0.00000 215 5.3592 0.00000 216 5.4063 0.00000 217 5.4961 0.00000 218 5.5769 0.00000 219 5.6426 0.00000 220 5.6762 0.00000 221 5.7533 0.00000 222 5.7550 0.00000 223 5.8512 0.00000 224 5.8972 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.680 -0.000 0.002 -0.001 -0.000 0.007 -0.003 9.680 30.947 -0.001 0.013 -0.006 -0.002 0.027 -0.012 -0.000 -0.001 6.920 0.001 -0.000 10.353 0.001 -0.000 0.002 0.013 0.001 6.922 0.001 0.001 10.354 0.002 -0.001 -0.006 -0.000 0.001 6.920 -0.000 0.002 10.351 -0.000 -0.002 10.353 0.001 -0.000 14.569 0.002 -0.001 0.007 0.027 0.001 10.354 0.002 0.002 14.571 0.004 -0.003 -0.012 -0.000 0.002 10.351 -0.001 0.004 14.565 -0.000 -0.001 -0.004 0.000 0.000 -0.005 0.000 0.001 0.001 0.001 0.008 -0.001 0.000 0.009 -0.001 0.000 0.001 0.002 0.000 0.009 0.002 0.000 0.011 0.002 0.002 0.004 0.000 -0.004 0.010 0.000 -0.005 0.011 -0.001 -0.002 0.001 0.001 -0.003 0.002 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.004 -0.047 0.020 -0.001 0.006 -0.003 0.004 0.004 -0.007 -0.027 0.016 -0.042 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.002 -0.001 0.004 -0.000 0.097 0.001 0.001 -0.010 -0.000 -0.000 0.001 -0.002 0.000 -0.001 -0.011 -0.047 0.002 0.001 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 0.001 0.012 -0.010 0.020 -0.001 0.001 -0.015 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.006 -0.022 0.003 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.001 -0.002 -0.008 -0.000 0.000 0.001 0.017 0.007 0.002 0.009 0.012 0.004 -0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.007 0.000 0.000 0.001 0.006 0.000 -0.000 -0.001 0.002 0.002 0.018 -0.013 0.009 -0.027 0.002 -0.001 0.012 -0.022 0.000 -0.002 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289660 Edisp (eV): -5.06472 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78085.88010 77846.95152-84483.79112 -111.05197 675.41552 75.45221 Hartree 82737.92725 82901.47255-76934.04269 -94.16000 369.38430 128.20892 E(xc) -1468.15988 -1470.73361 -1472.48943 -0.30917 1.69465 -0.11880 Local ************************157070.63567 209.45986 -977.31795 -232.19935 n-local -844.29982 -842.55925 -849.02834 0.52363 2.20394 -0.86744 augment 202.71023 214.06478 218.92728 -0.34843 -4.47119 1.98469 Kinetic 6004.13662 6160.95502 6239.42342 -4.82567 -65.18232 28.49822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.49799 -6.76291 -5.98841 -0.03650 0.29544 0.01659 ------------------------------------------------------------------------------------- Total 1.26965 -1.53122 -3.61496 -0.74824 2.02239 0.97504 in kB 1.09596 -1.32176 -3.12044 -0.64588 1.74573 0.84166 external pressure = -1.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.734E+01 0.894E-01 0.139E+03 -.666E+01 0.164E-01 -.141E+03 -.723E+00 -.171E+00 0.163E+01 0.118E-03 -.993E-03 -.141E-01 0.734E+01 0.886E-01 0.139E+03 -.666E+01 0.164E-01 -.141E+03 -.723E+00 -.171E+00 0.163E+01 -.721E-05 -.135E-03 -.140E-01 -.312E+00 -.239E+00 -.275E+03 -.108E+00 0.488E+00 0.273E+03 0.371E+00 -.253E+00 0.197E+01 0.170E-03 -.101E-03 -.114E-01 -.312E+00 -.239E+00 -.275E+03 -.108E+00 0.488E+00 0.273E+03 0.371E+00 -.253E+00 0.197E+01 0.168E-03 -.788E-04 -.113E-01 0.111E+02 -.201E+02 -.284E+03 -.118E+02 0.215E+02 0.280E+03 0.608E+00 -.188E+01 0.478E+01 0.456E-03 0.489E-03 -.500E-01 0.910E+01 0.179E+02 0.996E+03 -.102E+02 -.191E+02 -.100E+04 0.114E+01 0.101E+01 0.545E+01 0.218E-02 0.591E-03 -.201E-01 0.111E+02 -.201E+02 -.284E+03 -.118E+02 0.215E+02 0.280E+03 0.608E+00 -.188E+01 0.478E+01 0.510E-03 0.655E-03 -.496E-01 0.910E+01 0.179E+02 0.996E+03 -.102E+02 -.191E+02 -.100E+04 0.114E+01 0.101E+01 0.545E+01 0.249E-02 0.102E-02 -.243E-01 -.178E+03 0.108E+03 -.280E+03 0.212E+03 -.129E+03 0.278E+03 -.331E+02 0.206E+02 0.252E+01 0.137E-02 -.154E-03 -.488E-01 0.201E+03 -.182E+03 0.111E+04 -.230E+03 0.215E+03 -.112E+04 0.292E+02 -.330E+02 0.145E+02 0.125E-01 -.175E-01 0.303E-02 -.178E+03 0.108E+03 -.280E+03 0.212E+03 -.129E+03 0.278E+03 -.331E+02 0.206E+02 0.252E+01 0.137E-02 -.111E-03 -.491E-01 0.201E+03 -.182E+03 0.111E+04 -.230E+03 0.215E+03 -.112E+04 0.292E+02 -.330E+02 0.145E+02 0.111E-01 -.135E-01 0.435E-02 0.137E+02 -.100E+03 -.778E+03 -.165E+02 0.115E+03 0.812E+03 0.288E+01 -.151E+02 -.339E+02 -.238E-03 0.114E-02 -.469E-01 -.358E+01 0.206E+03 0.129E+04 0.469E+01 -.240E+03 -.133E+04 -.116E+01 0.348E+02 0.401E+02 0.234E-03 0.145E-01 0.338E-01 0.137E+02 -.100E+03 -.778E+03 -.165E+02 0.115E+03 0.812E+03 0.288E+01 -.151E+02 -.339E+02 -.219E-03 0.127E-02 -.468E-01 -.358E+01 0.206E+03 0.129E+04 0.469E+01 -.240E+03 -.133E+04 -.116E+01 0.348E+02 0.401E+02 -.291E-03 0.179E-01 0.336E-01 -.135E+02 -.164E+03 0.152E+03 0.168E+02 0.194E+03 -.192E+03 -.336E+01 -.296E+02 0.402E+02 -.959E-04 0.547E-03 -.520E-01 0.624E+02 0.125E+03 0.542E+03 -.699E+02 -.141E+03 -.511E+03 0.749E+01 0.158E+02 -.306E+02 0.506E-02 0.774E-02 -.441E-01 -.135E+02 -.164E+03 0.152E+03 0.168E+02 0.194E+03 -.192E+03 -.336E+01 -.296E+02 0.402E+02 -.361E-06 0.121E-02 -.517E-01 0.624E+02 0.125E+03 0.542E+03 -.699E+02 -.141E+03 -.511E+03 0.749E+01 0.158E+02 -.306E+02 0.581E-02 0.106E-01 -.476E-01 0.186E+03 0.130E+03 -.249E+03 -.220E+03 -.157E+03 0.245E+03 0.332E+02 0.271E+02 0.484E+01 -.695E-03 0.531E-03 -.498E-01 -.261E+03 -.825E+02 0.994E+03 0.299E+03 0.993E+02 -.997E+03 -.370E+02 -.166E+02 0.230E+01 -.157E-01 -.723E-02 -.865E-02 0.186E+03 0.130E+03 -.249E+03 -.220E+03 -.157E+03 0.245E+03 0.332E+02 0.271E+02 0.484E+01 -.634E-03 0.468E-03 -.493E-01 -.261E+03 -.825E+02 0.994E+03 0.299E+03 0.993E+02 -.997E+03 -.370E+02 -.166E+02 0.230E+01 -.181E-01 -.914E-02 -.109E-01 -.218E+02 -.265E+02 0.220E+03 0.759E+01 0.367E+02 -.257E+03 0.142E+02 -.104E+02 0.373E+02 0.104E-02 -.109E-02 -.488E-01 0.298E+02 0.297E+02 0.578E+03 -.221E+02 -.404E+02 -.549E+03 -.787E+01 0.108E+02 -.285E+02 0.391E-02 -.323E-02 -.399E-01 -.218E+02 -.265E+02 0.220E+03 0.759E+01 0.367E+02 -.257E+03 0.142E+02 -.104E+02 0.373E+02 0.125E-02 0.137E-03 -.493E-01 0.298E+02 0.296E+02 0.578E+03 -.221E+02 -.404E+02 -.549E+03 -.787E+01 0.108E+02 -.285E+02 0.274E-02 0.589E-03 -.391E-01 -.364E+02 0.450E+02 0.646E+02 0.722E+02 -.616E+02 -.702E+02 -.359E+02 0.164E+02 0.563E+01 -.104E-02 0.886E-04 -.510E-01 0.435E+02 -.570E+02 0.766E+03 -.688E+02 0.667E+02 -.756E+03 0.252E+02 -.974E+01 -.101E+02 0.249E-03 -.515E-02 -.285E-01 -.364E+02 0.450E+02 0.646E+02 0.722E+02 -.616E+02 -.702E+02 -.359E+02 0.164E+02 0.563E+01 -.851E-03 -.101E-02 -.509E-01 0.435E+02 -.570E+02 0.766E+03 -.688E+02 0.667E+02 -.756E+03 0.252E+02 -.974E+01 -.101E+02 -.940E-03 -.976E-02 -.285E-01 0.442E+02 -.177E+02 0.201E+03 -.600E+02 0.361E+02 -.171E+03 0.159E+02 -.182E+02 -.294E+02 0.428E-03 -.421E-03 -.509E-01 -.362E+02 -.576E+01 0.501E+03 0.207E+02 -.818E+01 -.475E+03 0.155E+02 0.140E+02 -.259E+02 -.423E-02 0.313E-03 -.420E-01 0.442E+02 -.177E+02 0.201E+03 -.600E+02 0.361E+02 -.171E+03 0.159E+02 -.182E+02 -.294E+02 0.398E-03 0.920E-04 -.491E-01 -.362E+02 -.576E+01 0.501E+03 0.207E+02 -.818E+01 -.475E+03 0.155E+02 0.140E+02 -.259E+02 -.506E-02 0.831E-03 -.439E-01 0.127E+02 0.113E+02 -.752E+03 -.253E+02 -.922E+01 0.778E+03 0.125E+02 -.187E+01 -.261E+02 0.140E-03 -.139E-03 -.418E-01 -.261E+02 -.103E+02 -.105E+04 0.600E+01 0.442E+02 0.106E+04 0.204E+02 -.339E+02 -.105E+02 -.728E-02 0.497E-02 -.229E-01 0.127E+02 0.113E+02 -.752E+03 -.253E+02 -.922E+01 0.778E+03 0.125E+02 -.187E+01 -.261E+02 0.142E-03 -.418E-04 -.418E-01 -.261E+02 -.103E+02 -.105E+04 0.600E+01 0.442E+02 0.106E+04 0.204E+02 -.339E+02 -.105E+02 -.728E-02 0.498E-02 -.229E-01 0.288E+01 -.226E+02 -.804E+03 0.994E+01 0.210E+02 0.835E+03 -.127E+02 0.167E+01 -.307E+02 0.709E-03 -.897E-03 -.427E-01 -.204E+02 0.165E+01 -.102E+04 0.550E+02 0.114E+02 0.103E+04 -.346E+02 -.130E+02 -.506E+01 0.824E-02 -.224E-02 -.305E-01 0.288E+01 -.226E+02 -.804E+03 0.994E+01 0.210E+02 0.835E+03 -.127E+02 0.167E+01 -.307E+02 0.717E-03 -.983E-03 -.427E-01 -.204E+02 0.165E+01 -.102E+04 0.550E+02 0.114E+02 0.103E+04 -.346E+02 -.130E+02 -.506E+01 0.825E-02 -.224E-02 -.305E-01 0.168E+02 -.670E+02 -.106E+04 -.196E+02 0.943E+02 0.102E+04 0.270E+01 -.275E+02 0.345E+02 0.486E-02 0.143E-02 -.173E-01 -.753E+01 0.445E+01 -.489E+03 0.864E+01 -.118E+01 0.518E+03 -.116E+01 -.324E+01 -.289E+02 -.496E-03 -.957E-03 -.463E-01 0.168E+02 -.670E+02 -.106E+04 -.196E+02 0.943E+02 0.102E+04 0.270E+01 -.275E+02 0.345E+02 0.486E-02 0.141E-02 -.173E-01 -.753E+01 0.445E+01 -.489E+03 0.864E+01 -.118E+01 0.518E+03 -.116E+01 -.324E+01 -.289E+02 -.471E-03 -.103E-02 -.465E-01 0.258E+01 -.272E+02 -.467E+02 -.430E+01 0.312E+02 0.535E+02 0.169E+01 -.397E+01 -.690E+01 0.161E-03 0.730E-04 -.810E-02 0.444E+00 0.153E+02 0.180E+03 0.175E+01 -.183E+02 -.186E+03 -.222E+01 0.288E+01 0.562E+01 0.239E-02 -.157E-02 -.538E-02 0.258E+01 -.272E+02 -.467E+02 -.430E+01 0.312E+02 0.535E+02 0.169E+01 -.397E+01 -.690E+01 0.172E-03 0.170E-03 -.819E-02 0.444E+00 0.153E+02 0.180E+03 0.175E+01 -.183E+02 -.186E+03 -.222E+01 0.288E+01 0.562E+01 0.190E-02 -.741E-03 -.502E-02 -.522E+02 0.372E+02 0.173E+02 0.582E+02 -.426E+02 -.158E+02 -.603E+01 0.546E+01 -.143E+01 0.151E-03 -.226E-03 -.805E-02 0.438E+02 -.210E+02 0.123E+03 -.490E+02 0.257E+02 -.124E+03 0.539E+01 -.465E+01 0.165E+01 0.359E-03 0.168E-03 -.580E-02 -.522E+02 0.372E+02 0.173E+02 0.582E+02 -.426E+02 -.158E+02 -.603E+01 0.546E+01 -.143E+01 0.202E-03 -.567E-05 -.809E-02 0.438E+02 -.210E+02 0.123E+03 -.490E+02 0.257E+02 -.124E+03 0.539E+01 -.465E+01 0.165E+01 0.164E-03 0.978E-03 -.606E-02 0.548E+02 0.303E+02 0.264E+02 -.618E+02 -.340E+02 -.273E+02 0.715E+01 0.377E+01 0.717E+00 -.192E-03 0.653E-04 -.815E-02 -.340E+02 -.261E+02 0.124E+03 0.402E+02 0.301E+02 -.124E+03 -.602E+01 -.391E+01 -.415E-01 0.534E-03 0.291E-03 -.510E-02 0.548E+02 0.303E+02 0.264E+02 -.618E+02 -.340E+02 -.273E+02 0.715E+01 0.377E+01 0.717E+00 -.168E-03 -.113E-03 -.817E-02 -.340E+02 -.261E+02 0.124E+03 0.402E+02 0.301E+02 -.124E+03 -.602E+01 -.391E+01 -.415E-01 0.119E-03 -.460E-03 -.480E-02 0.190E+02 -.521E+02 -.193E+02 -.206E+02 0.597E+02 0.224E+02 0.153E+01 -.745E+01 -.302E+01 -.191E-03 0.839E-04 -.841E-02 -.164E+02 0.279E+02 0.187E+03 0.175E+02 -.341E+02 -.191E+03 -.110E+01 0.611E+01 0.445E+01 -.514E-03 -.233E-02 -.274E-02 0.190E+02 -.521E+02 -.193E+02 -.206E+02 0.597E+02 0.224E+02 0.153E+01 -.745E+01 -.302E+01 -.169E-03 -.388E-04 -.832E-02 -.164E+02 0.279E+02 0.187E+03 0.175E+02 -.341E+02 -.191E+03 -.110E+01 0.611E+01 0.445E+01 -.836E-03 -.342E-02 -.287E-02 -.626E+02 0.107E+01 0.679E+02 0.699E+02 -.181E+01 -.699E+02 -.738E+01 0.785E+00 0.213E+01 -.196E-03 -.395E-04 -.832E-02 -.529E-01 -.217E+01 0.163E+03 -.296E+01 0.275E+01 -.168E+03 0.303E+01 -.557E+00 0.517E+01 -.214E-02 0.435E-03 -.604E-02 -.626E+02 0.107E+01 0.679E+02 0.699E+02 -.181E+01 -.699E+02 -.738E+01 0.785E+00 0.213E+01 -.144E-03 0.752E-04 -.796E-02 -.524E-01 -.217E+01 0.163E+03 -.296E+01 0.275E+01 -.168E+03 0.303E+01 -.557E+00 0.517E+01 -.254E-02 0.537E-03 -.656E-02 0.364E+02 0.395E+02 0.852E+02 -.398E+02 -.446E+02 -.896E+02 0.333E+01 0.490E+01 0.432E+01 0.384E-03 0.407E-03 -.811E-02 -.624E+02 -.375E+02 0.105E+03 0.691E+02 0.415E+02 -.106E+03 -.694E+01 -.388E+01 0.952E+00 -.369E-03 0.439E-04 -.607E-02 0.364E+02 0.395E+02 0.852E+02 -.398E+02 -.446E+02 -.896E+02 0.333E+01 0.490E+01 0.432E+01 0.338E-03 0.398E-03 -.764E-02 -.624E+02 -.375E+02 0.105E+03 0.691E+02 0.415E+02 -.106E+03 -.694E+01 -.388E+01 0.952E+00 -.441E-03 -.288E-04 -.631E-02 0.884E+01 -.160E+02 -.581E+02 -.100E+02 0.197E+02 0.539E+02 0.122E+01 -.380E+01 0.440E+01 0.211E-03 -.584E-04 -.734E-02 0.233E+02 0.779E+02 -.183E+03 -.260E+02 -.857E+02 0.183E+03 0.269E+01 0.776E+01 -.627E+00 -.104E-02 -.663E-03 -.299E-02 0.884E+01 -.160E+02 -.581E+02 -.100E+02 0.197E+02 0.539E+02 0.122E+01 -.380E+01 0.440E+01 0.211E-03 -.359E-04 -.736E-02 0.233E+02 0.779E+02 -.183E+03 -.260E+02 -.857E+02 0.183E+03 0.269E+01 0.776E+01 -.627E+00 -.104E-02 -.664E-03 -.299E-02 -.384E+02 0.214E+02 -.908E+02 0.438E+02 -.253E+02 0.886E+02 -.523E+01 0.389E+01 0.218E+01 -.154E-03 0.256E-03 -.714E-02 -.784E+02 0.264E+01 -.153E+03 0.859E+02 -.300E+01 0.151E+03 -.777E+01 0.441E+00 0.210E+01 0.457E-03 0.252E-03 -.421E-02 -.384E+02 0.214E+02 -.908E+02 0.438E+02 -.253E+02 0.886E+02 -.523E+01 0.389E+01 0.218E+01 -.152E-03 0.278E-03 -.713E-02 -.784E+02 0.264E+01 -.153E+03 0.859E+02 -.300E+01 0.151E+03 -.777E+01 0.441E+00 0.210E+01 0.457E-03 0.254E-03 -.420E-02 0.389E+02 0.184E+02 -.110E+03 -.444E+02 -.221E+02 0.108E+03 0.540E+01 0.380E+01 0.186E+01 0.137E-03 0.179E-03 -.710E-02 0.719E+02 -.189E+02 -.212E+03 -.790E+02 0.206E+02 0.215E+03 0.718E+01 -.163E+01 -.357E+01 -.476E-03 -.955E-04 -.272E-02 0.389E+02 0.184E+02 -.110E+03 -.444E+02 -.221E+02 0.108E+03 0.540E+01 0.380E+01 0.186E+01 0.138E-03 0.160E-03 -.711E-02 0.719E+02 -.189E+02 -.212E+03 -.790E+02 0.206E+02 0.215E+03 0.718E+01 -.163E+01 -.357E+01 -.476E-03 -.964E-04 -.272E-02 -.239E+01 -.405E+02 -.597E+02 0.341E+01 0.460E+02 0.540E+02 -.968E+00 -.546E+01 0.553E+01 -.144E-03 -.689E-04 -.725E-02 0.178E+01 0.487E+02 -.124E+03 -.307E+01 -.545E+02 0.120E+03 0.123E+01 0.583E+01 0.410E+01 0.350E-03 -.573E-03 -.573E-02 -.239E+01 -.405E+02 -.597E+02 0.341E+01 0.460E+02 0.540E+02 -.968E+00 -.546E+01 0.553E+01 -.142E-03 -.900E-04 -.724E-02 0.178E+01 0.487E+02 -.124E+03 -.307E+01 -.545E+02 0.120E+03 0.123E+01 0.583E+01 0.410E+01 0.351E-03 -.570E-03 -.574E-02 0.661E+02 0.228E+02 -.228E+03 -.723E+02 -.253E+02 0.232E+03 0.615E+01 0.264E+01 -.461E+01 -.834E-03 -.563E-03 0.732E-03 0.360E+02 0.668E+01 -.156E+02 -.424E+02 -.762E+01 0.113E+02 0.639E+01 0.995E+00 0.431E+01 0.912E-05 -.186E-03 -.784E-02 0.661E+02 0.228E+02 -.228E+03 -.723E+02 -.253E+02 0.232E+03 0.615E+01 0.264E+01 -.461E+01 -.835E-03 -.566E-03 0.732E-03 0.360E+02 0.668E+01 -.156E+02 -.424E+02 -.762E+01 0.113E+02 0.639E+01 0.995E+00 0.431E+01 0.179E-04 -.199E-03 -.789E-02 -.683E+02 0.170E+02 -.222E+03 0.753E+02 -.196E+02 0.225E+03 -.690E+01 0.260E+01 -.368E+01 0.137E-02 -.236E-03 0.744E-04 -.334E+02 0.701E+01 -.162E+02 0.396E+02 -.826E+01 0.119E+02 -.615E+01 0.117E+01 0.434E+01 -.163E-03 -.967E-04 -.795E-02 -.683E+02 0.170E+02 -.222E+03 0.753E+02 -.196E+02 0.225E+03 -.690E+01 0.260E+01 -.368E+01 0.137E-02 -.233E-03 0.753E-04 -.334E+02 0.701E+01 -.162E+02 0.396E+02 -.826E+01 0.119E+02 -.615E+01 0.117E+01 0.434E+01 -.165E-03 -.841E-04 -.789E-02 ----------------------------------------------------------------------------------------------- -.186E+02 0.109E+03 0.699E+02 0.533E-12 -.179E-12 -.348E-11 0.185E+02 -.109E+03 -.681E+02 0.162E-01 -.135E-01 -.183E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11249 -0.08249 15.18082 -0.031024 -0.068876 0.070377 3.49275 4.86781 15.18082 -0.031024 -0.068876 0.070377 6.78992 9.11988 21.11195 -0.058053 -0.022299 0.108650 3.18468 4.16959 21.11195 -0.058053 -0.022299 0.108650 3.17206 8.08761 18.62202 -0.106655 -0.485323 0.013323 3.88399 1.78983 12.51150 0.082608 -0.222729 -0.462983 6.77729 3.13732 18.62202 -0.106655 -0.485323 0.013323 0.27876 6.74013 12.51150 0.082608 -0.222729 -0.462983 0.80625 2.28185 18.69060 0.139883 -0.052365 0.221926 6.51523 7.82401 12.29321 -0.262120 0.161525 0.049120 4.41149 7.23215 18.69060 0.139883 -0.052365 0.221926 2.91000 2.87372 12.29321 -0.262120 0.161525 0.049120 3.07335 8.84315 19.94326 0.019105 0.014658 0.154048 3.91125 0.81788 11.43568 -0.051416 -0.020327 0.145361 6.67858 3.89286 19.94326 0.019105 0.014658 0.154048 0.30601 5.76817 11.43568 -0.051416 -0.020327 0.145361 3.27453 8.98120 17.48956 -0.083378 0.248940 -0.044848 3.54302 1.09805 13.85065 -0.002022 -0.196933 0.355511 6.87976 4.03090 17.48956 -0.083378 0.248940 -0.044848 -0.06222 6.04834 13.85065 -0.002022 -0.196933 0.355511 1.99666 7.16976 18.56901 0.000273 0.144062 0.174207 5.23963 2.40284 12.72993 0.392605 0.153986 0.015828 5.60190 2.21947 18.56901 0.000273 0.144062 0.174207 1.63439 7.35314 12.72993 0.392605 0.153986 0.015828 1.44949 0.87137 16.34988 -0.057121 -0.176959 0.046497 5.39403 9.01443 14.29920 -0.098686 0.052360 0.064260 5.05472 5.82167 16.34988 -0.057121 -0.176959 0.046497 1.78879 4.06414 14.29920 -0.098686 0.052360 0.064260 2.31241 4.92527 16.97009 -0.070409 -0.230265 0.017475 4.85653 4.81957 13.76968 -0.047192 0.006073 -0.113786 5.91764 -0.02502 16.97009 -0.070409 -0.230265 0.017475 1.25130 9.76986 13.76968 -0.047192 0.006073 -0.113786 0.58333 7.83243 15.74724 0.115859 0.182812 0.129986 6.70559 1.94579 14.77249 -0.021449 0.094223 -0.193769 4.18856 2.88213 15.74724 0.115859 0.182812 0.129986 3.10035 6.89608 14.77249 -0.021449 0.094223 -0.193769 1.07158 0.50803 20.50561 -0.120162 0.199433 -0.076983 1.09548 8.06929 22.40288 0.232739 -0.046555 -0.236129 4.67682 5.45832 20.50561 -0.120162 0.199433 -0.076983 4.70072 3.11899 22.40288 0.232739 -0.046555 -0.236129 1.52427 5.30104 20.69053 0.180095 0.040143 0.095086 1.96901 2.61439 21.99858 -0.026782 0.022962 -0.003722 5.12950 0.35074 20.69053 0.180095 0.040143 0.095086 5.57425 7.56468 21.99858 -0.026782 0.022962 -0.003722 3.12826 5.35192 23.06050 -0.044238 -0.181829 -0.045317 3.26142 3.00508 19.47900 -0.048747 0.040177 0.049261 6.73350 0.40162 23.06050 -0.044238 -0.181829 -0.045317 6.86665 7.95537 19.47900 -0.048747 0.040177 0.049261 1.25963 1.32796 17.19373 -0.046067 0.021263 -0.100218 5.73272 8.58413 13.44016 -0.020427 -0.109667 -0.076996 4.86487 6.27826 17.19373 -0.046067 0.021263 -0.100218 2.12749 3.63384 13.44016 -0.020427 -0.109667 -0.076996 2.16040 0.22954 16.54652 0.035856 0.017048 0.025183 4.66103 9.65688 14.05898 0.174396 0.071750 -0.032311 5.76564 5.17983 16.54652 0.035856 0.017048 0.025183 1.05579 4.70658 14.05898 0.174396 0.071750 -0.032311 1.43667 4.48600 16.89185 0.132817 0.081037 -0.131529 5.70336 5.35245 13.77286 0.122492 0.046582 -0.048906 5.04191 9.43630 16.89185 0.132817 0.081037 -0.131529 2.09812 0.40215 13.77286 0.122492 0.046582 -0.048906 2.11148 5.81233 17.33179 -0.015874 0.126724 -0.008541 5.01279 4.02151 13.20140 -0.009662 -0.074056 -0.092353 5.71671 0.86203 17.33179 -0.015874 0.126724 -0.008541 1.40755 8.97181 13.20140 -0.009662 -0.074056 -0.092353 1.52994 7.72648 15.46257 -0.197048 0.083336 0.190323 6.18544 2.05571 13.88135 0.005114 0.001012 0.065168 5.13517 2.77618 15.46257 -0.197048 0.083336 0.190323 2.58021 7.00600 13.88135 0.005114 0.001012 0.065168 0.14262 7.16364 15.14404 -0.055596 -0.137898 -0.162201 0.34732 2.42544 14.64262 -0.204088 0.006610 0.029189 3.74786 2.21334 15.14404 -0.055596 -0.137898 -0.162201 3.95256 7.37573 14.64262 -0.204088 0.006610 0.029189 0.86911 1.17122 19.73308 0.047312 -0.168869 0.168592 0.79526 7.14002 22.47326 -0.018615 -0.004695 -0.036686 4.47435 6.12151 19.73308 0.047312 -0.168869 0.168592 4.40050 2.18972 22.47326 -0.018615 -0.004695 -0.036686 1.83830 9.83739 20.17427 0.122524 -0.026176 0.050780 2.04268 7.99636 22.14592 -0.284055 0.096228 -0.171683 5.44354 4.88709 20.17427 0.122524 -0.026176 0.050780 5.64791 3.04607 22.14592 -0.284055 0.096228 -0.171683 0.73162 4.74499 20.39793 -0.054046 0.043742 -0.132479 1.10643 2.80348 22.41530 0.082175 0.046097 0.043240 4.33685 -0.20531 20.39793 -0.054046 0.043742 -0.132479 4.71167 7.75378 22.41530 0.082175 0.046097 0.043240 1.64080 5.98424 19.98368 0.069124 0.086762 -0.164425 1.77608 1.80650 21.43037 -0.038251 0.025768 -0.030359 5.24604 1.03395 19.98368 0.069124 0.086762 -0.164425 5.38132 6.75679 21.43037 -0.038251 0.025768 -0.030359 2.40101 5.02036 23.62703 -0.026883 0.122799 -0.025971 2.45021 2.87646 18.92401 0.019806 0.067887 0.097209 6.00625 0.07006 23.62703 -0.026883 0.122799 -0.025971 6.05544 7.82675 18.92401 0.019806 0.067887 0.097209 0.32908 0.08332 23.51519 0.083459 -0.007924 0.010722 0.45676 7.80507 18.90873 0.041825 -0.072257 0.000874 3.93432 5.03362 23.51519 0.083459 -0.007924 0.010722 4.06200 2.85477 18.90873 0.041825 -0.072257 0.000874 ----------------------------------------------------------------------------------- total drift: -0.001094 -0.001441 0.003366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2386851593 eV energy without entropy= -503.2064497011 energy(sigma->0) = -503.22256743 d Force = 0.1896489E-01[-0.366E-03, 0.383E-01] d Energy = 0.1901767E-01-0.528E-04 d Force = 0.1345588E+02[ 0.137E+02, 0.132E+02] d Ewald = 0.1345701E+02-0.113E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2917144E-01 (-0.1756809E+01) number of electron 320.0000000 magnetization augmentation part 24.2664842 magnetization free energy = -0.498203141328E+03 energy without entropy= -0.498175038327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4162893E-01 (-0.3712440E-01) number of electron 319.9999999 magnetization augmentation part 24.1831974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 0.4991 free energy = -0.498244770253E+03 energy without entropy= -0.498189516832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.9967944E-02 (-0.3585886E-02) number of electron 320.0000000 magnetization augmentation part 24.2981963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6472 1.0562 0.2382 free energy = -0.498254738198E+03 energy without entropy= -0.498234017101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4689581E-02 (-0.3308189E-02) number of electron 320.0000000 magnetization augmentation part 24.2868188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 1.0968 0.3002 0.3002 free energy = -0.498250048617E+03 energy without entropy= -0.498230914354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.8566904E-03 (-0.1211175E-01) number of electron 320.0000000 magnetization augmentation part 24.2843416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 1.7256 0.9394 0.2769 0.1538 free energy = -0.498250905307E+03 energy without entropy= -0.498232849409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1381112E-01 (-0.8566815E-03) number of electron 320.0000000 magnetization augmentation part 24.2810872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 2.0817 0.9519 0.9519 0.2710 0.1603 free energy = -0.498237094189E+03 energy without entropy= -0.498216261870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4677155E-02 (-0.6493935E-03) number of electron 320.0000000 magnetization augmentation part 24.2617090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.0920 0.9788 0.9416 0.9416 0.2688 0.1609 free energy = -0.498232417034E+03 energy without entropy= -0.498201451354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2563365E-03 (-0.5493449E-03) number of electron 320.0000000 magnetization augmentation part 24.2689535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 2.1884 1.0530 1.0530 0.9835 0.7059 0.2689 0.1611 free energy = -0.498232673371E+03 energy without entropy= -0.498204198370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3675206E-03 (-0.2216401E-03) number of electron 320.0000000 magnetization augmentation part 24.2637597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 2.4228 1.6484 1.6484 1.0037 1.0037 0.7520 0.2688 0.1611 free energy = -0.498232305850E+03 energy without entropy= -0.498201514850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3087382E-03 (-0.1956106E-03) number of electron 320.0000000 magnetization augmentation part 24.2689319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.5295 1.4578 1.4578 1.0823 1.0823 0.9250 0.6848 0.2688 0.1611 free energy = -0.498232614588E+03 energy without entropy= -0.498204159883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3008720E-03 (-0.2158865E-03) number of electron 320.0000000 magnetization augmentation part 24.2613556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 2.5320 1.5899 1.5899 0.1611 0.2688 1.0837 1.0837 1.0242 0.8596 0.5249 free energy = -0.498232313716E+03 energy without entropy= -0.498200345260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5977978E-05 (-0.2161758E-05) number of electron 320.0000000 magnetization augmentation part 24.2613556 magnetization free energy = -0.498232307738E+03 energy without entropy= -0.498201086838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4634 2 -41.4634 3 -44.9100 4 -44.9100 5 -99.8345 6 -96.0928 7 -99.8345 8 -96.0913 9 -79.6625 10 -75.8085 11 -79.6625 12 -75.8111 13 -79.7792 14 -75.5030 15 -79.7792 16 -75.4998 17 -79.1428 18 -76.2151 19 -79.1428 20 -76.2148 21 -79.4885 22 -76.0735 23 -79.4885 24 -76.0712 25 -78.2891 26 -77.0608 27 -78.2891 28 -77.0608 29 -78.5841 30 -76.4925 31 -78.5841 32 -76.4922 33 -77.3759 34 -77.4490 35 -77.3759 36 -77.4489 37 -80.4539 38 -81.5412 39 -80.4539 40 -81.5412 41 -80.3707 42 -81.2013 43 -80.3707 44 -81.2013 45 -81.7026 46 -79.9742 47 -81.7026 48 -79.9742 49 -42.2059 50 -39.7468 51 -42.2059 52 -39.7471 53 -42.0463 54 -40.2666 55 -42.0463 56 -40.2665 57 -42.2579 58 -39.6952 59 -42.2579 60 -39.6953 61 -42.2808 62 -39.8324 63 -42.2808 64 -39.8319 65 -40.9547 66 -39.9143 67 -40.9548 68 -39.9141 69 -40.4324 70 -41.1174 71 -40.4324 72 -41.1174 73 -43.1568 74 -45.0988 75 -43.1568 76 -45.0988 77 -43.4331 78 -45.1096 79 -43.4331 80 -45.1096 81 -43.2969 82 -45.1745 83 -43.2969 84 -45.1745 85 -43.7660 86 -44.1307 87 -43.7660 88 -44.1307 89 -45.4634 90 -43.3316 91 -45.4634 92 -43.3316 93 -45.3214 94 -43.1426 95 -45.3214 96 -43.1426 E-fermi : -1.9558 XC(G=0): -4.3556 alpha+bet : -3.1374 Fermi energy: -1.9557717552 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2603 2.00000 2 -28.2444 2.00000 3 -26.4040 2.00000 4 -26.3710 2.00000 5 -26.1153 2.00000 6 -26.0906 2.00000 7 -25.8360 2.00000 8 -25.8276 2.00000 9 -25.1375 2.00000 10 -25.0155 2.00000 11 -24.9261 2.00000 12 -24.9231 2.00000 13 -24.5955 2.00000 14 -24.5895 2.00000 15 -24.5815 2.00000 16 -24.5788 2.00000 17 -24.1356 2.00000 18 -24.1331 2.00000 19 -24.0370 2.00000 20 -24.0215 2.00000 21 -23.9557 2.00000 22 -23.8872 2.00000 23 -23.2894 2.00000 24 -23.2528 2.00000 25 -23.0352 2.00000 26 -23.0177 2.00000 27 -22.1738 2.00000 28 -22.1517 2.00000 29 -21.8675 2.00000 30 -21.8588 2.00000 31 -21.6227 2.00000 32 -21.5461 2.00000 33 -21.2663 2.00000 34 -21.1583 2.00000 35 -20.4197 2.00000 36 -20.4169 2.00000 37 -20.3712 2.00000 38 -20.3346 2.00000 39 -20.3062 2.00000 40 -20.1833 2.00000 41 -14.6371 2.00000 42 -14.1759 2.00000 43 -14.0824 2.00000 44 -14.0415 2.00000 45 -13.8798 2.00000 46 -13.8780 2.00000 47 -13.5333 2.00000 48 -13.5243 2.00000 49 -13.3502 2.00000 50 -13.1015 2.00000 51 -13.0579 2.00000 52 -12.7548 2.00000 53 -12.5792 2.00000 54 -12.4461 2.00000 55 -11.8791 2.00000 56 -11.7468 2.00000 57 -11.6043 2.00000 58 -11.4644 2.00000 59 -11.3763 2.00000 60 -11.3237 2.00000 61 -11.2609 2.00000 62 -11.2451 2.00000 63 -11.0651 2.00000 64 -10.9889 2.00000 65 -10.9465 2.00000 66 -10.8081 2.00000 67 -10.7535 2.00000 68 -10.6262 2.00000 69 -10.5593 2.00000 70 -10.5389 2.00000 71 -10.3810 2.00000 72 -10.3240 2.00000 73 -10.0907 2.00000 74 -10.0816 2.00000 75 -10.0426 2.00000 76 -9.9470 2.00000 77 -9.8503 2.00000 78 -9.8361 2.00000 79 -9.6601 2.00000 80 -9.6346 2.00000 81 -9.5983 2.00000 82 -9.5710 2.00000 83 -9.4568 2.00000 84 -9.3811 2.00000 85 -9.1403 2.00000 86 -8.7211 2.00000 87 -8.6819 2.00000 88 -8.6240 2.00000 89 -8.6198 2.00000 90 -8.4871 2.00000 91 -8.4638 2.00000 92 -8.4240 2.00000 93 -8.4135 2.00000 94 -8.2422 2.00000 95 -8.2216 2.00000 96 -8.1376 2.00000 97 -8.1295 2.00000 98 -8.0501 2.00000 99 -8.0084 2.00000 100 -7.9921 2.00000 101 -7.9027 2.00000 102 -7.8614 2.00000 103 -7.8310 2.00000 104 -7.8201 2.00000 105 -7.7716 2.00000 106 -7.6940 2.00000 107 -7.6438 2.00000 108 -7.5640 2.00000 109 -7.5569 2.00000 110 -7.5224 2.00000 111 -7.4931 2.00000 112 -7.3978 2.00000 113 -7.3079 2.00000 114 -7.1553 2.00000 115 -7.1324 2.00000 116 -6.9731 2.00000 117 -6.9615 2.00000 118 -6.8034 2.00000 119 -6.7682 2.00000 120 -6.7063 2.00000 121 -6.6686 2.00000 122 -6.6485 2.00000 123 -6.5281 2.00000 124 -6.4636 2.00000 125 -6.3302 2.00000 126 -6.1221 2.00000 127 -5.9694 2.00000 128 -5.9600 2.00000 129 -5.8226 2.00000 130 -5.7779 2.00000 131 -5.7728 2.00000 132 -5.7635 2.00000 133 -5.4883 2.00000 134 -5.3962 2.00000 135 -5.2391 2.00000 136 -5.2390 2.00000 137 -4.8959 2.00000 138 -4.8832 2.00000 139 -4.8605 2.00000 140 -4.6396 2.00000 141 -4.5716 2.00000 142 -4.4521 2.00000 143 -4.4344 2.00000 144 -4.3940 2.00000 145 -4.2604 2.00000 146 -4.1669 2.00000 147 -4.0143 2.00000 148 -3.9312 2.00000 149 -3.8727 2.00000 150 -3.8671 2.00000 151 -3.7974 2.00000 152 -3.7753 2.00000 153 -3.4321 2.00000 154 -3.3770 2.00000 155 -2.4869 2.00000 156 -2.4093 2.00000 157 -2.3104 2.00000 158 -2.2267 2.00000 159 -2.1647 2.00000 160 -2.0140 1.90067 161 -1.9804 1.51449 162 -1.0256 0.00000 163 -0.6516 0.00000 164 -0.2051 0.00000 165 0.5782 0.00000 166 0.7690 0.00000 167 0.8083 0.00000 168 1.1503 0.00000 169 1.4091 0.00000 170 1.5667 0.00000 171 1.8303 0.00000 172 1.9136 0.00000 173 2.1429 0.00000 174 2.2341 0.00000 175 2.3457 0.00000 176 2.4087 0.00000 177 2.6468 0.00000 178 2.7060 0.00000 179 2.7713 0.00000 180 2.7839 0.00000 181 2.8656 0.00000 182 3.0282 0.00000 183 3.0859 0.00000 184 3.1989 0.00000 185 3.3210 0.00000 186 3.5160 0.00000 187 3.5510 0.00000 188 3.6600 0.00000 189 3.7788 0.00000 190 3.8253 0.00000 191 3.8463 0.00000 192 3.9081 0.00000 193 4.0280 0.00000 194 4.0606 0.00000 195 4.1495 0.00000 196 4.1544 0.00000 197 4.2076 0.00000 198 4.2779 0.00000 199 4.2988 0.00000 200 4.4094 0.00000 201 4.5323 0.00000 202 4.5566 0.00000 203 4.5570 0.00000 204 4.6797 0.00000 205 4.7854 0.00000 206 4.8076 0.00000 207 4.9482 0.00000 208 4.9668 0.00000 209 5.1220 0.00000 210 5.1814 0.00000 211 5.2971 0.00000 212 5.3080 0.00000 213 5.3708 0.00000 214 5.4536 0.00000 215 5.4642 0.00000 216 5.5756 0.00000 217 5.5760 0.00000 218 5.6578 0.00000 219 5.6742 0.00000 220 5.7250 0.00000 221 5.7785 0.00000 222 5.8212 0.00000 223 5.9082 0.00000 224 5.9969 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2461 2.00000 3 -26.3954 2.00000 4 -26.3789 2.00000 5 -26.1080 2.00000 6 -26.0956 2.00000 7 -25.8364 2.00000 8 -25.8321 2.00000 9 -25.0959 2.00000 10 -25.0238 2.00000 11 -24.9646 2.00000 12 -24.9588 2.00000 13 -24.6293 2.00000 14 -24.6180 2.00000 15 -24.5908 2.00000 16 -24.5823 2.00000 17 -24.1117 2.00000 18 -24.1046 2.00000 19 -24.0310 2.00000 20 -24.0286 2.00000 21 -23.8956 2.00000 22 -23.8592 2.00000 23 -23.2886 2.00000 24 -23.2703 2.00000 25 -23.0252 2.00000 26 -23.0159 2.00000 27 -22.1669 2.00000 28 -22.1553 2.00000 29 -21.8862 2.00000 30 -21.8804 2.00000 31 -21.5878 2.00000 32 -21.5475 2.00000 33 -21.2362 2.00000 34 -21.1856 2.00000 35 -20.4224 2.00000 36 -20.4189 2.00000 37 -20.3681 2.00000 38 -20.3511 2.00000 39 -20.2660 2.00000 40 -20.2059 2.00000 41 -14.6252 2.00000 42 -14.4365 2.00000 43 -14.0720 2.00000 44 -14.0517 2.00000 45 -13.8597 2.00000 46 -13.8555 2.00000 47 -13.5617 2.00000 48 -13.5533 2.00000 49 -13.2951 2.00000 50 -13.1683 2.00000 51 -12.9438 2.00000 52 -12.8356 2.00000 53 -12.6549 2.00000 54 -12.3287 2.00000 55 -11.9091 2.00000 56 -11.8565 2.00000 57 -11.4437 2.00000 58 -11.4345 2.00000 59 -11.3208 2.00000 60 -11.2029 2.00000 61 -11.1413 2.00000 62 -11.1234 2.00000 63 -10.9754 2.00000 64 -10.9536 2.00000 65 -10.8564 2.00000 66 -10.8451 2.00000 67 -10.8137 2.00000 68 -10.7286 2.00000 69 -10.5796 2.00000 70 -10.5478 2.00000 71 -10.4245 2.00000 72 -10.4065 2.00000 73 -10.0940 2.00000 74 -10.0422 2.00000 75 -10.0215 2.00000 76 -9.9246 2.00000 77 -9.8419 2.00000 78 -9.7923 2.00000 79 -9.7483 2.00000 80 -9.6626 2.00000 81 -9.5482 2.00000 82 -9.5000 2.00000 83 -9.4494 2.00000 84 -9.3835 2.00000 85 -9.0974 2.00000 86 -8.8099 2.00000 87 -8.6847 2.00000 88 -8.6342 2.00000 89 -8.6093 2.00000 90 -8.5237 2.00000 91 -8.4964 2.00000 92 -8.4325 2.00000 93 -8.3636 2.00000 94 -8.3204 2.00000 95 -8.1784 2.00000 96 -8.1758 2.00000 97 -8.1078 2.00000 98 -8.1034 2.00000 99 -8.0461 2.00000 100 -8.0024 2.00000 101 -7.9017 2.00000 102 -7.8876 2.00000 103 -7.8590 2.00000 104 -7.8308 2.00000 105 -7.7278 2.00000 106 -7.6901 2.00000 107 -7.6216 2.00000 108 -7.6030 2.00000 109 -7.5342 2.00000 110 -7.5048 2.00000 111 -7.4520 2.00000 112 -7.4132 2.00000 113 -7.4019 2.00000 114 -7.2589 2.00000 115 -7.0397 2.00000 116 -7.0014 2.00000 117 -6.8953 2.00000 118 -6.8257 2.00000 119 -6.7599 2.00000 120 -6.7136 2.00000 121 -6.6863 2.00000 122 -6.6687 2.00000 123 -6.4450 2.00000 124 -6.4246 2.00000 125 -6.2568 2.00000 126 -6.1553 2.00000 127 -6.0773 2.00000 128 -6.0510 2.00000 129 -5.8518 2.00000 130 -5.8443 2.00000 131 -5.7877 2.00000 132 -5.7666 2.00000 133 -5.4769 2.00000 134 -5.4183 2.00000 135 -5.2173 2.00000 136 -5.2159 2.00000 137 -4.9297 2.00000 138 -4.9055 2.00000 139 -4.8456 2.00000 140 -4.7696 2.00000 141 -4.5154 2.00000 142 -4.4646 2.00000 143 -4.3752 2.00000 144 -4.3529 2.00000 145 -4.2604 2.00000 146 -4.2146 2.00000 147 -3.9940 2.00000 148 -3.9599 2.00000 149 -3.8648 2.00000 150 -3.8516 2.00000 151 -3.8057 2.00000 152 -3.7914 2.00000 153 -3.4152 2.00000 154 -3.3857 2.00000 155 -2.4621 2.00000 156 -2.4246 2.00000 157 -2.2059 2.00000 158 -2.1760 2.00000 159 -2.0114 1.88414 160 -1.9939 1.71943 161 -1.9128 0.22472 162 -1.0327 0.00000 163 -0.5410 0.00000 164 -0.0904 0.00000 165 -0.0344 0.00000 166 0.5500 0.00000 167 0.6624 0.00000 168 1.1440 0.00000 169 1.3286 0.00000 170 1.6572 0.00000 171 1.9416 0.00000 172 1.9447 0.00000 173 2.2602 0.00000 174 2.3520 0.00000 175 2.5134 0.00000 176 2.5373 0.00000 177 2.5764 0.00000 178 2.7520 0.00000 179 2.8730 0.00000 180 2.9742 0.00000 181 3.0712 0.00000 182 3.1962 0.00000 183 3.1968 0.00000 184 3.3078 0.00000 185 3.3933 0.00000 186 3.4139 0.00000 187 3.5136 0.00000 188 3.5768 0.00000 189 3.5790 0.00000 190 3.6643 0.00000 191 3.8172 0.00000 192 3.8276 0.00000 193 3.9456 0.00000 194 3.9614 0.00000 195 4.1055 0.00000 196 4.1624 0.00000 197 4.1959 0.00000 198 4.3344 0.00000 199 4.4250 0.00000 200 4.5099 0.00000 201 4.5735 0.00000 202 4.6145 0.00000 203 4.7152 0.00000 204 4.7641 0.00000 205 4.8503 0.00000 206 4.8589 0.00000 207 4.9176 0.00000 208 4.9770 0.00000 209 5.0444 0.00000 210 5.1592 0.00000 211 5.1882 0.00000 212 5.2681 0.00000 213 5.2894 0.00000 214 5.3932 0.00000 215 5.4460 0.00000 216 5.5460 0.00000 217 5.5467 0.00000 218 5.6002 0.00000 219 5.6024 0.00000 220 5.7183 0.00000 221 5.7955 0.00000 222 5.8518 0.00000 223 5.8539 0.00000 224 5.9269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2524 2.00000 2 -28.2524 2.00000 3 -26.3883 2.00000 4 -26.3883 2.00000 5 -26.1023 2.00000 6 -26.1023 2.00000 7 -25.8319 2.00000 8 -25.8319 2.00000 9 -25.0804 2.00000 10 -25.0804 2.00000 11 -24.9215 2.00000 12 -24.9215 2.00000 13 -24.5881 2.00000 14 -24.5869 2.00000 15 -24.5863 2.00000 16 -24.5859 2.00000 17 -24.1291 2.00000 18 -24.1291 2.00000 19 -24.0450 2.00000 20 -24.0450 2.00000 21 -23.9075 2.00000 22 -23.9075 2.00000 23 -23.2719 2.00000 24 -23.2719 2.00000 25 -23.0272 2.00000 26 -23.0272 2.00000 27 -22.1636 2.00000 28 -22.1635 2.00000 29 -21.8632 2.00000 30 -21.8632 2.00000 31 -21.5824 2.00000 32 -21.5823 2.00000 33 -21.2178 2.00000 34 -21.2175 2.00000 35 -20.4196 2.00000 36 -20.4177 2.00000 37 -20.3507 2.00000 38 -20.3489 2.00000 39 -20.2434 2.00000 40 -20.2430 2.00000 41 -14.4562 2.00000 42 -14.4562 2.00000 43 -14.0627 2.00000 44 -14.0627 2.00000 45 -13.8729 2.00000 46 -13.8729 2.00000 47 -13.5151 2.00000 48 -13.5151 2.00000 49 -13.1231 2.00000 50 -13.1231 2.00000 51 -12.8962 2.00000 52 -12.8962 2.00000 53 -12.6800 2.00000 54 -12.6800 2.00000 55 -11.6440 2.00000 56 -11.6440 2.00000 57 -11.5243 2.00000 58 -11.5243 2.00000 59 -11.4721 2.00000 60 -11.4721 2.00000 61 -11.2430 2.00000 62 -11.2430 2.00000 63 -10.9030 2.00000 64 -10.9030 2.00000 65 -10.8112 2.00000 66 -10.8108 2.00000 67 -10.7717 2.00000 68 -10.7714 2.00000 69 -10.6163 2.00000 70 -10.6162 2.00000 71 -10.4901 2.00000 72 -10.4901 2.00000 73 -10.0974 2.00000 74 -10.0973 2.00000 75 -9.8908 2.00000 76 -9.8908 2.00000 77 -9.7785 2.00000 78 -9.7785 2.00000 79 -9.6409 2.00000 80 -9.6407 2.00000 81 -9.6234 2.00000 82 -9.6234 2.00000 83 -9.4579 2.00000 84 -9.4578 2.00000 85 -8.9570 2.00000 86 -8.9568 2.00000 87 -8.6058 2.00000 88 -8.6058 2.00000 89 -8.5457 2.00000 90 -8.5456 2.00000 91 -8.4564 2.00000 92 -8.4564 2.00000 93 -8.3134 2.00000 94 -8.3133 2.00000 95 -8.1789 2.00000 96 -8.1789 2.00000 97 -8.0846 2.00000 98 -8.0845 2.00000 99 -8.0282 2.00000 100 -8.0277 2.00000 101 -7.8532 2.00000 102 -7.8532 2.00000 103 -7.8122 2.00000 104 -7.8122 2.00000 105 -7.6888 2.00000 106 -7.6888 2.00000 107 -7.5904 2.00000 108 -7.5897 2.00000 109 -7.5479 2.00000 110 -7.5477 2.00000 111 -7.4909 2.00000 112 -7.4908 2.00000 113 -7.2698 2.00000 114 -7.2696 2.00000 115 -7.0972 2.00000 116 -7.0966 2.00000 117 -6.8842 2.00000 118 -6.8842 2.00000 119 -6.7298 2.00000 120 -6.7293 2.00000 121 -6.6668 2.00000 122 -6.6665 2.00000 123 -6.4535 2.00000 124 -6.4533 2.00000 125 -6.1963 2.00000 126 -6.1961 2.00000 127 -5.9936 2.00000 128 -5.9936 2.00000 129 -5.7989 2.00000 130 -5.7989 2.00000 131 -5.7627 2.00000 132 -5.7627 2.00000 133 -5.4413 2.00000 134 -5.4413 2.00000 135 -5.2449 2.00000 136 -5.2448 2.00000 137 -4.9067 2.00000 138 -4.9067 2.00000 139 -4.7043 2.00000 140 -4.7042 2.00000 141 -4.5134 2.00000 142 -4.5129 2.00000 143 -4.4076 2.00000 144 -4.4071 2.00000 145 -4.2516 2.00000 146 -4.2515 2.00000 147 -3.9726 2.00000 148 -3.9714 2.00000 149 -3.8510 2.00000 150 -3.8494 2.00000 151 -3.8038 2.00000 152 -3.8027 2.00000 153 -3.4028 2.00000 154 -3.4026 2.00000 155 -2.4452 2.00000 156 -2.4441 2.00000 157 -2.1951 2.00000 158 -2.1936 2.00000 159 -2.0013 1.80179 160 -1.9992 1.78074 161 -1.8895 0.06101 162 -1.8895 0.06101 163 -0.0381 0.00000 164 -0.0381 0.00000 165 0.5943 0.00000 166 0.5943 0.00000 167 1.0777 0.00000 168 1.0777 0.00000 169 1.3115 0.00000 170 1.3115 0.00000 171 1.5723 0.00000 172 1.5723 0.00000 173 2.3510 0.00000 174 2.3510 0.00000 175 2.4365 0.00000 176 2.4365 0.00000 177 2.7244 0.00000 178 2.7244 0.00000 179 2.8289 0.00000 180 2.8289 0.00000 181 3.0459 0.00000 182 3.0459 0.00000 183 3.1207 0.00000 184 3.1207 0.00000 185 3.3645 0.00000 186 3.3645 0.00000 187 3.6109 0.00000 188 3.6109 0.00000 189 3.8187 0.00000 190 3.8187 0.00000 191 3.9081 0.00000 192 3.9082 0.00000 193 4.0479 0.00000 194 4.0479 0.00000 195 4.1527 0.00000 196 4.1527 0.00000 197 4.2695 0.00000 198 4.2695 0.00000 199 4.3185 0.00000 200 4.3185 0.00000 201 4.5782 0.00000 202 4.5784 0.00000 203 4.6953 0.00000 204 4.6956 0.00000 205 4.7658 0.00000 206 4.7659 0.00000 207 4.8853 0.00000 208 4.8853 0.00000 209 5.0945 0.00000 210 5.0945 0.00000 211 5.2645 0.00000 212 5.2646 0.00000 213 5.3269 0.00000 214 5.3271 0.00000 215 5.3998 0.00000 216 5.4000 0.00000 217 5.4964 0.00000 218 5.4966 0.00000 219 5.6730 0.00000 220 5.6731 0.00000 221 5.7644 0.00000 222 5.7646 0.00000 223 5.8252 0.00000 224 5.8253 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2519 2.00000 2 -28.2484 2.00000 3 -26.3931 2.00000 4 -26.3811 2.00000 5 -26.1130 2.00000 6 -26.0909 2.00000 7 -25.8365 2.00000 8 -25.8325 2.00000 9 -25.0958 2.00000 10 -25.0414 2.00000 11 -24.9504 2.00000 12 -24.9442 2.00000 13 -24.6422 2.00000 14 -24.6172 2.00000 15 -24.5876 2.00000 16 -24.5855 2.00000 17 -24.1168 2.00000 18 -24.0978 2.00000 19 -24.0647 2.00000 20 -23.9864 2.00000 21 -23.9129 2.00000 22 -23.8503 2.00000 23 -23.2878 2.00000 24 -23.2709 2.00000 25 -23.0286 2.00000 26 -23.0129 2.00000 27 -22.1649 2.00000 28 -22.1580 2.00000 29 -21.8941 2.00000 30 -21.8756 2.00000 31 -21.5764 2.00000 32 -21.5484 2.00000 33 -21.2531 2.00000 34 -21.1754 2.00000 35 -20.4265 2.00000 36 -20.4128 2.00000 37 -20.3651 2.00000 38 -20.3586 2.00000 39 -20.2668 2.00000 40 -20.2027 2.00000 41 -14.6115 2.00000 42 -14.4638 2.00000 43 -14.0785 2.00000 44 -14.0472 2.00000 45 -13.8622 2.00000 46 -13.8520 2.00000 47 -13.5707 2.00000 48 -13.5300 2.00000 49 -13.2206 2.00000 50 -13.1587 2.00000 51 -12.9309 2.00000 52 -12.9284 2.00000 53 -12.6280 2.00000 54 -12.4828 2.00000 55 -11.7436 2.00000 56 -11.7139 2.00000 57 -11.4839 2.00000 58 -11.4274 2.00000 59 -11.4133 2.00000 60 -11.3681 2.00000 61 -11.2153 2.00000 62 -11.0779 2.00000 63 -10.9415 2.00000 64 -10.9140 2.00000 65 -10.8461 2.00000 66 -10.7933 2.00000 67 -10.7577 2.00000 68 -10.7453 2.00000 69 -10.5972 2.00000 70 -10.5121 2.00000 71 -10.4880 2.00000 72 -10.4509 2.00000 73 -10.0608 2.00000 74 -10.0181 2.00000 75 -10.0010 2.00000 76 -9.9757 2.00000 77 -9.7812 2.00000 78 -9.7285 2.00000 79 -9.7279 2.00000 80 -9.6351 2.00000 81 -9.5909 2.00000 82 -9.5753 2.00000 83 -9.4438 2.00000 84 -9.3945 2.00000 85 -9.0822 2.00000 86 -8.9843 2.00000 87 -8.6453 2.00000 88 -8.6258 2.00000 89 -8.5464 2.00000 90 -8.5392 2.00000 91 -8.4640 2.00000 92 -8.4625 2.00000 93 -8.4253 2.00000 94 -8.2538 2.00000 95 -8.2153 2.00000 96 -8.1469 2.00000 97 -8.1267 2.00000 98 -8.0518 2.00000 99 -8.0273 2.00000 100 -8.0224 2.00000 101 -7.9433 2.00000 102 -7.9308 2.00000 103 -7.7845 2.00000 104 -7.7813 2.00000 105 -7.6645 2.00000 106 -7.6255 2.00000 107 -7.5918 2.00000 108 -7.5667 2.00000 109 -7.5318 2.00000 110 -7.5159 2.00000 111 -7.4925 2.00000 112 -7.4693 2.00000 113 -7.3418 2.00000 114 -7.3233 2.00000 115 -7.2060 2.00000 116 -7.0371 2.00000 117 -6.8764 2.00000 118 -6.8481 2.00000 119 -6.7882 2.00000 120 -6.7328 2.00000 121 -6.6784 2.00000 122 -6.5778 2.00000 123 -6.4541 2.00000 124 -6.3445 2.00000 125 -6.2271 2.00000 126 -6.2146 2.00000 127 -6.0867 2.00000 128 -6.0640 2.00000 129 -5.8512 2.00000 130 -5.8412 2.00000 131 -5.7895 2.00000 132 -5.7710 2.00000 133 -5.4900 2.00000 134 -5.3894 2.00000 135 -5.2322 2.00000 136 -5.1968 2.00000 137 -4.9420 2.00000 138 -4.8978 2.00000 139 -4.8164 2.00000 140 -4.7647 2.00000 141 -4.5083 2.00000 142 -4.5021 2.00000 143 -4.3689 2.00000 144 -4.3658 2.00000 145 -4.2530 2.00000 146 -4.2181 2.00000 147 -3.9818 2.00000 148 -3.9679 2.00000 149 -3.8771 2.00000 150 -3.8444 2.00000 151 -3.8089 2.00000 152 -3.7930 2.00000 153 -3.4141 2.00000 154 -3.3815 2.00000 155 -2.4679 2.00000 156 -2.4278 2.00000 157 -2.1976 2.00000 158 -2.1740 2.00000 159 -2.0093 1.87018 160 -1.9957 1.74167 161 -1.5683 0.00000 162 -1.5110 0.00000 163 -0.5701 0.00000 164 -0.4057 0.00000 165 0.3773 0.00000 166 0.5280 0.00000 167 1.1042 0.00000 168 1.1179 0.00000 169 1.5589 0.00000 170 1.6135 0.00000 171 1.7234 0.00000 172 1.8041 0.00000 173 2.2324 0.00000 174 2.2854 0.00000 175 2.5140 0.00000 176 2.5153 0.00000 177 2.6802 0.00000 178 2.7049 0.00000 179 2.7714 0.00000 180 2.8541 0.00000 181 3.0063 0.00000 182 3.1048 0.00000 183 3.2234 0.00000 184 3.3235 0.00000 185 3.3780 0.00000 186 3.4249 0.00000 187 3.4949 0.00000 188 3.5549 0.00000 189 3.6747 0.00000 190 3.6907 0.00000 191 3.7993 0.00000 192 3.9446 0.00000 193 3.9917 0.00000 194 4.0025 0.00000 195 4.1569 0.00000 196 4.1586 0.00000 197 4.2981 0.00000 198 4.3132 0.00000 199 4.4171 0.00000 200 4.4207 0.00000 201 4.5071 0.00000 202 4.6221 0.00000 203 4.6684 0.00000 204 4.7578 0.00000 205 4.8390 0.00000 206 4.8986 0.00000 207 4.9403 0.00000 208 4.9801 0.00000 209 5.0647 0.00000 210 5.1424 0.00000 211 5.1833 0.00000 212 5.1987 0.00000 213 5.3018 0.00000 214 5.3302 0.00000 215 5.3932 0.00000 216 5.4229 0.00000 217 5.5095 0.00000 218 5.5988 0.00000 219 5.6512 0.00000 220 5.6828 0.00000 221 5.7466 0.00000 222 5.7552 0.00000 223 5.8523 0.00000 224 5.8924 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.680 -0.000 0.002 -0.001 -0.000 0.007 -0.003 9.680 30.945 -0.001 0.012 -0.006 -0.001 0.026 -0.013 -0.000 -0.001 6.921 0.001 -0.000 10.353 0.001 -0.000 0.002 0.012 0.001 6.923 0.001 0.001 10.355 0.002 -0.001 -0.006 -0.000 0.001 6.921 -0.000 0.002 10.352 -0.000 -0.001 10.353 0.001 -0.000 14.569 0.002 -0.001 0.007 0.026 0.001 10.355 0.002 0.002 14.571 0.004 -0.003 -0.013 -0.000 0.002 10.352 -0.001 0.004 14.566 -0.000 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.001 0.001 0.001 0.008 -0.001 0.000 0.009 -0.001 0.000 0.001 0.002 0.000 0.009 0.002 0.000 0.011 0.002 0.001 0.004 0.000 -0.005 0.010 0.000 -0.005 0.011 -0.001 -0.002 0.001 0.001 -0.004 0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 0.002 -0.048 0.022 -0.001 0.006 -0.004 0.004 0.003 -0.007 -0.027 0.016 -0.042 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.002 -0.001 0.002 -0.000 0.097 0.000 0.001 -0.010 -0.000 -0.000 0.002 -0.002 0.000 -0.002 -0.010 -0.048 0.002 0.000 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 0.000 0.013 -0.011 0.022 -0.001 0.001 -0.015 0.114 -0.000 0.002 -0.013 -0.008 -0.001 0.006 -0.022 0.003 -0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.002 -0.002 -0.008 -0.000 0.000 0.001 0.017 0.007 0.003 0.009 0.012 0.003 -0.000 -0.002 0.001 -0.001 0.000 -0.000 0.000 0.007 0.012 0.002 0.003 0.011 -0.007 0.000 0.000 0.000 0.006 0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.027 0.002 -0.002 0.013 -0.022 0.000 -0.002 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.010 -0.011 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289662 Edisp (eV): -5.06711 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78057.99100 77834.26514-84471.48478 -113.03545 677.88955 72.51664 Hartree 82718.32132 82888.06253-76925.06452 -96.99818 365.17758 126.51425 E(xc) -1468.01733 -1470.52840 -1472.30286 -0.32431 1.71879 -0.13752 Local ************************157050.13123 214.18346 -974.03759 -227.94817 n-local -844.11743 -842.16418 -848.93293 0.75708 2.70044 -0.84517 augment 202.76305 213.96538 218.80633 -0.31653 -4.53802 2.01853 Kinetic 6004.76808 6159.17436 6237.90200 -4.69658 -67.19930 29.14844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.51162 -6.75683 -5.97908 -0.04092 0.29385 0.01905 ------------------------------------------------------------------------------------- Total 0.92915 -2.57986 -4.18597 -0.47143 2.00530 1.28604 in kB 0.80205 -2.22694 -3.61334 -0.40694 1.73098 1.11012 external pressure = -1.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.785E+01 -.183E+00 0.139E+03 -.713E+01 0.274E+00 -.141E+03 -.813E+00 -.114E+00 0.166E+01 0.174E-02 -.986E-02 -.650E-02 0.786E+01 -.203E+00 0.139E+03 -.713E+01 0.274E+00 -.141E+03 -.813E+00 -.114E+00 0.166E+01 -.182E-02 0.940E-02 -.299E-02 -.511E+00 -.188E-01 -.276E+03 0.680E-01 0.298E+00 0.274E+03 0.424E+00 -.223E+00 0.187E+01 0.987E-04 -.307E-03 -.293E-02 -.511E+00 -.192E-01 -.276E+03 0.680E-01 0.298E+00 0.274E+03 0.424E+00 -.223E+00 0.187E+01 0.630E-04 0.108E-03 -.272E-02 0.101E+02 -.217E+02 -.286E+03 -.108E+02 0.230E+02 0.281E+03 0.684E+00 -.147E+01 0.463E+01 -.729E-03 -.185E-02 -.152E-01 0.977E+01 0.164E+02 0.995E+03 -.107E+02 -.177E+02 -.100E+04 0.892E+00 0.151E+01 0.572E+01 -.353E-02 -.956E-02 0.516E-01 0.101E+02 -.217E+02 -.286E+03 -.108E+02 0.230E+02 0.281E+03 0.684E+00 -.147E+01 0.463E+01 0.120E-03 0.121E-02 -.101E-01 0.976E+01 0.164E+02 0.995E+03 -.107E+02 -.177E+02 -.100E+04 0.892E+00 0.151E+01 0.572E+01 0.410E-02 0.960E-02 -.739E-01 -.179E+03 0.107E+03 -.277E+03 0.213E+03 -.128E+03 0.275E+03 -.334E+02 0.207E+02 0.280E+01 0.730E-04 -.370E-04 -.103E-01 0.200E+03 -.180E+03 0.110E+04 -.229E+03 0.212E+03 -.112E+04 0.290E+02 -.325E+02 0.144E+02 0.403E-01 -.668E-01 -.100E-01 -.179E+03 0.107E+03 -.277E+03 0.213E+03 -.128E+03 0.275E+03 -.334E+02 0.207E+02 0.280E+01 0.309E-03 0.293E-03 -.156E-01 0.200E+03 -.180E+03 0.110E+04 -.229E+03 0.212E+03 -.112E+04 0.290E+02 -.325E+02 0.144E+02 -.381E-01 0.630E-01 0.562E-03 0.128E+02 -.995E+02 -.779E+03 -.155E+02 0.115E+03 0.813E+03 0.271E+01 -.151E+02 -.336E+02 -.287E-03 -.808E-03 -.132E-01 -.281E+01 0.206E+03 0.129E+04 0.375E+01 -.241E+03 -.133E+04 -.990E+00 0.350E+02 0.404E+02 0.154E-02 -.621E-01 -.321E-01 0.128E+02 -.995E+02 -.779E+03 -.155E+02 0.115E+03 0.813E+03 0.271E+01 -.151E+02 -.336E+02 -.545E-05 0.150E-02 -.118E-01 -.281E+01 0.206E+03 0.129E+04 0.375E+01 -.241E+03 -.133E+04 -.990E+00 0.350E+02 0.404E+02 -.113E-02 0.658E-01 0.344E-01 -.128E+02 -.164E+03 0.148E+03 0.158E+02 0.194E+03 -.187E+03 -.311E+01 -.297E+02 0.396E+02 -.969E-03 -.592E-02 -.160E-01 0.621E+02 0.124E+03 0.540E+03 -.696E+02 -.140E+03 -.509E+03 0.752E+01 0.156E+02 -.305E+02 -.150E-01 -.437E-01 0.524E-01 -.128E+02 -.164E+03 0.148E+03 0.158E+02 0.194E+03 -.187E+03 -.311E+01 -.297E+02 0.396E+02 0.109E-02 0.577E-02 -.117E-01 0.621E+02 0.124E+03 0.540E+03 -.696E+02 -.140E+03 -.509E+03 0.752E+01 0.156E+02 -.305E+02 0.176E-01 0.473E-01 -.815E-01 0.187E+03 0.130E+03 -.248E+03 -.220E+03 -.157E+03 0.243E+03 0.332E+02 0.272E+02 0.512E+01 -.106E-02 0.215E-04 -.167E-01 -.260E+03 -.830E+02 0.995E+03 0.298E+03 0.999E+02 -.998E+03 -.370E+02 -.168E+02 0.238E+01 0.461E-01 0.299E-01 0.130E-01 0.187E+03 0.130E+03 -.248E+03 -.220E+03 -.157E+03 0.243E+03 0.332E+02 0.272E+02 0.512E+01 0.475E-04 -.598E-03 -.962E-02 -.260E+03 -.829E+02 0.995E+03 0.298E+03 0.999E+02 -.998E+03 -.370E+02 -.168E+02 0.238E+01 -.519E-01 -.319E-01 -.288E-01 -.218E+02 -.266E+02 0.220E+03 0.731E+01 0.363E+02 -.257E+03 0.144E+02 -.986E+01 0.372E+02 -.260E-02 -.109E-01 -.894E-02 0.301E+02 0.303E+02 0.577E+03 -.226E+02 -.415E+02 -.548E+03 -.753E+01 0.112E+02 -.284E+02 0.237E-01 -.453E-01 -.254E-01 -.218E+02 -.266E+02 0.220E+03 0.731E+01 0.363E+02 -.257E+03 0.144E+02 -.986E+01 0.372E+02 0.319E-02 0.115E-01 -.193E-01 0.301E+02 0.302E+02 0.577E+03 -.226E+02 -.415E+02 -.548E+03 -.753E+01 0.112E+02 -.284E+02 -.224E-01 0.455E-01 -.358E-02 -.358E+02 0.448E+02 0.644E+02 0.717E+02 -.616E+02 -.692E+02 -.360E+02 0.167E+02 0.487E+01 -.269E-02 0.104E-01 -.143E-01 0.435E+02 -.578E+02 0.768E+03 -.691E+02 0.680E+02 -.758E+03 0.256E+02 -.102E+02 -.965E+01 0.184E-01 0.617E-01 -.110E-01 -.358E+02 0.448E+02 0.644E+02 0.717E+02 -.616E+02 -.692E+02 -.360E+02 0.167E+02 0.487E+01 0.195E-02 -.851E-02 -.132E-01 0.436E+02 -.577E+02 0.768E+03 -.691E+02 0.680E+02 -.758E+03 0.256E+02 -.102E+02 -.965E+01 -.174E-01 -.666E-01 -.129E-01 0.443E+02 -.171E+02 0.201E+03 -.603E+02 0.354E+02 -.172E+03 0.161E+02 -.182E+02 -.294E+02 0.530E-03 -.757E-02 -.428E-01 -.358E+02 -.549E+01 0.501E+03 0.205E+02 -.886E+01 -.476E+03 0.153E+02 0.144E+02 -.258E+02 0.145E-01 -.797E-02 0.119E-01 0.443E+02 -.171E+02 0.201E+03 -.603E+02 0.354E+02 -.172E+03 0.161E+02 -.182E+02 -.294E+02 -.289E-04 0.644E-02 0.119E-01 -.358E+02 -.551E+01 0.501E+03 0.205E+02 -.886E+01 -.476E+03 0.153E+02 0.144E+02 -.258E+02 -.174E-01 0.891E-02 -.406E-01 0.120E+02 0.120E+02 -.751E+03 -.247E+02 -.106E+02 0.778E+03 0.128E+02 -.139E+01 -.260E+02 0.174E-03 -.942E-03 -.110E-01 -.260E+02 -.968E+01 -.106E+04 0.618E+01 0.431E+02 0.107E+04 0.199E+02 -.336E+02 -.123E+02 -.191E-02 0.122E-02 -.459E-02 0.120E+02 0.120E+02 -.751E+03 -.247E+02 -.106E+02 0.778E+03 0.128E+02 -.139E+01 -.260E+02 0.269E-03 0.886E-03 -.115E-01 -.260E+02 -.968E+01 -.106E+04 0.618E+01 0.431E+02 0.107E+04 0.199E+02 -.336E+02 -.123E+02 -.190E-02 0.150E-02 -.405E-02 0.367E+01 -.222E+02 -.803E+03 0.910E+01 0.210E+02 0.833E+03 -.127E+02 0.113E+01 -.306E+02 0.364E-03 0.132E-02 -.128E-01 -.206E+02 0.180E+01 -.102E+04 0.550E+02 0.113E+02 0.103E+04 -.344E+02 -.130E+02 -.481E+01 0.215E-02 -.770E-03 -.628E-02 0.367E+01 -.222E+02 -.803E+03 0.910E+01 0.210E+02 0.833E+03 -.127E+02 0.113E+01 -.306E+02 0.497E-03 -.377E-03 -.122E-01 -.206E+02 0.180E+01 -.102E+04 0.550E+02 0.113E+02 0.103E+04 -.344E+02 -.130E+02 -.481E+01 0.221E-02 -.884E-03 -.705E-02 0.167E+02 -.665E+02 -.106E+04 -.193E+02 0.936E+02 0.103E+04 0.259E+01 -.273E+02 0.345E+02 0.142E-02 0.648E-03 -.208E-02 -.741E+01 0.448E+01 -.488E+03 0.873E+01 -.667E+00 0.516E+03 -.128E+01 -.379E+01 -.289E+02 -.179E-03 0.741E-03 -.106E-01 0.167E+02 -.665E+02 -.106E+04 -.193E+02 0.936E+02 0.103E+04 0.259E+01 -.273E+02 0.345E+02 0.145E-02 0.281E-03 -.202E-02 -.741E+01 0.448E+01 -.488E+03 0.873E+01 -.667E+00 0.516E+03 -.128E+01 -.379E+01 -.289E+02 0.190E-03 -.794E-03 -.145E-01 0.227E+01 -.280E+02 -.460E+02 -.395E+01 0.320E+02 0.527E+02 0.166E+01 -.403E+01 -.685E+01 -.160E-03 -.752E-03 -.151E-02 0.328E+00 0.149E+02 0.179E+03 0.182E+01 -.178E+02 -.185E+03 -.222E+01 0.283E+01 0.552E+01 0.971E-02 -.118E-01 -.838E-02 0.227E+01 -.280E+02 -.460E+02 -.395E+01 0.320E+02 0.527E+02 0.166E+01 -.403E+01 -.685E+01 0.217E-03 0.898E-03 -.313E-02 0.350E+00 0.149E+02 0.179E+03 0.182E+01 -.178E+02 -.185E+03 -.222E+01 0.283E+01 0.552E+01 -.843E-02 0.112E-01 0.390E-02 -.525E+02 0.368E+02 0.172E+02 0.587E+02 -.422E+02 -.157E+02 -.605E+01 0.543E+01 -.146E+01 -.515E-03 -.194E-02 -.204E-02 0.433E+02 -.218E+02 0.123E+03 -.486E+02 0.266E+02 -.125E+03 0.537E+01 -.475E+01 0.168E+01 0.251E-02 -.926E-02 0.153E-02 -.525E+02 0.368E+02 0.172E+02 0.587E+02 -.422E+02 -.157E+02 -.605E+01 0.543E+01 -.146E+01 0.612E-03 0.203E-02 -.277E-02 0.433E+02 -.218E+02 0.123E+03 -.486E+02 0.266E+02 -.125E+03 0.537E+01 -.475E+01 0.168E+01 -.230E-02 0.959E-02 -.606E-02 0.556E+02 0.300E+02 0.279E+02 -.627E+02 -.337E+02 -.288E+02 0.720E+01 0.373E+01 0.830E+00 -.390E-03 0.166E-02 -.225E-02 -.347E+02 -.257E+02 0.124E+03 0.409E+02 0.296E+02 -.124E+03 -.607E+01 -.386E+01 -.473E-01 0.570E-02 0.947E-02 -.626E-02 0.556E+02 0.300E+02 0.279E+02 -.627E+02 -.337E+02 -.288E+02 0.720E+01 0.373E+01 0.830E+00 0.218E-03 -.159E-02 -.241E-02 -.347E+02 -.257E+02 0.124E+03 0.409E+02 0.296E+02 -.124E+03 -.607E+01 -.386E+01 -.473E-01 -.532E-02 -.956E-02 0.216E-02 0.189E+02 -.521E+02 -.182E+02 -.204E+02 0.594E+02 0.210E+02 0.148E+01 -.737E+01 -.292E+01 -.351E-03 0.115E-02 -.305E-02 -.166E+02 0.284E+02 0.186E+03 0.177E+02 -.346E+02 -.190E+03 -.112E+01 0.616E+01 0.439E+01 0.489E-02 0.150E-01 0.132E-03 0.189E+02 -.521E+02 -.182E+02 -.204E+02 0.594E+02 0.210E+02 0.148E+01 -.737E+01 -.292E+01 0.210E-03 -.906E-03 -.146E-02 -.166E+02 0.284E+02 0.186E+03 0.177E+02 -.346E+02 -.190E+03 -.112E+01 0.616E+01 0.439E+01 -.529E-02 -.167E-01 -.323E-02 -.628E+02 0.121E+01 0.684E+02 0.701E+02 -.195E+01 -.703E+02 -.738E+01 0.805E+00 0.217E+01 -.135E-02 -.125E-02 -.784E-02 0.177E+00 -.248E+01 0.163E+03 -.326E+01 0.308E+01 -.168E+03 0.306E+01 -.584E+00 0.524E+01 0.704E-02 -.161E-02 0.648E-02 -.628E+02 0.121E+01 0.684E+02 0.701E+02 -.195E+01 -.703E+02 -.738E+01 0.805E+00 0.217E+01 0.969E-03 0.119E-02 0.270E-02 0.194E+00 -.249E+01 0.163E+03 -.326E+01 0.308E+01 -.168E+03 0.306E+01 -.584E+00 0.524E+01 -.852E-02 0.196E-02 -.113E-01 0.357E+02 0.396E+02 0.844E+02 -.390E+02 -.445E+02 -.887E+02 0.323E+01 0.486E+01 0.421E+01 0.999E-03 0.683E-03 -.958E-02 -.622E+02 -.380E+02 0.104E+03 0.690E+02 0.420E+02 -.105E+03 -.695E+01 -.395E+01 0.914E+00 0.376E-03 0.552E-03 0.987E-03 0.357E+02 0.396E+02 0.844E+02 -.390E+02 -.445E+02 -.887E+02 0.323E+01 0.486E+01 0.421E+01 -.691E-03 -.550E-03 0.426E-02 -.622E+02 -.380E+02 0.104E+03 0.690E+02 0.420E+02 -.105E+03 -.695E+01 -.395E+01 0.914E+00 -.733E-03 -.558E-03 -.537E-02 0.822E+01 -.166E+02 -.573E+02 -.943E+01 0.205E+02 0.528E+02 0.121E+01 -.392E+01 0.454E+01 0.533E-04 -.180E-03 -.185E-02 0.236E+02 0.774E+02 -.181E+03 -.261E+02 -.849E+02 0.182E+03 0.267E+01 0.764E+01 -.470E+00 -.385E-03 -.342E-03 -.485E-03 0.822E+01 -.166E+02 -.573E+02 -.943E+01 0.205E+02 0.528E+02 0.121E+01 -.392E+01 0.454E+01 0.710E-04 0.189E-03 -.218E-02 0.236E+02 0.774E+02 -.181E+03 -.261E+02 -.849E+02 0.182E+03 0.267E+01 0.764E+01 -.470E+00 -.383E-03 -.354E-03 -.388E-03 -.383E+02 0.205E+02 -.915E+02 0.435E+02 -.243E+02 0.895E+02 -.516E+01 0.379E+01 0.209E+01 0.377E-04 -.207E-03 -.195E-02 -.776E+02 0.244E+01 -.151E+03 0.850E+02 -.277E+01 0.149E+03 -.770E+01 0.394E+00 0.236E+01 0.226E-03 0.603E-04 -.944E-03 -.383E+02 0.205E+02 -.915E+02 0.435E+02 -.243E+02 0.895E+02 -.516E+01 0.379E+01 0.209E+01 0.787E-04 0.194E-03 -.195E-02 -.776E+02 0.244E+01 -.151E+03 0.850E+02 -.277E+01 0.149E+03 -.770E+01 0.394E+00 0.236E+01 0.237E-03 0.102E-03 -.833E-03 0.385E+02 0.182E+02 -.110E+03 -.438E+02 -.218E+02 0.108E+03 0.531E+01 0.376E+01 0.179E+01 -.119E-03 0.164E-03 -.206E-02 0.717E+02 -.187E+02 -.212E+03 -.788E+02 0.203E+02 0.216E+03 0.717E+01 -.162E+01 -.364E+01 -.242E-03 -.253E-04 -.169E-03 0.385E+02 0.182E+02 -.110E+03 -.438E+02 -.218E+02 0.108E+03 0.531E+01 0.376E+01 0.179E+01 -.111E-03 -.182E-03 -.205E-02 0.717E+02 -.187E+02 -.212E+03 -.788E+02 0.203E+02 0.216E+03 0.717E+01 -.162E+01 -.364E+01 -.238E-03 -.452E-04 -.259E-03 -.186E+01 -.390E+02 -.585E+02 0.288E+01 0.444E+02 0.528E+02 -.945E+00 -.534E+01 0.559E+01 -.727E-04 0.279E-03 -.232E-02 0.179E+01 0.489E+02 -.124E+03 -.312E+01 -.548E+02 0.119E+03 0.124E+01 0.586E+01 0.412E+01 0.129E-03 -.248E-03 -.134E-02 -.186E+01 -.390E+02 -.585E+02 0.288E+01 0.444E+02 0.528E+02 -.945E+00 -.534E+01 0.559E+01 -.292E-04 -.680E-04 -.197E-02 0.179E+01 0.489E+02 -.124E+03 -.312E+01 -.548E+02 0.119E+03 0.124E+01 0.586E+01 0.412E+01 0.144E-03 -.184E-03 -.151E-02 0.662E+02 0.221E+02 -.228E+03 -.723E+02 -.245E+02 0.233E+03 0.615E+01 0.256E+01 -.462E+01 -.428E-03 -.231E-03 0.953E-03 0.366E+02 0.687E+01 -.152E+02 -.431E+02 -.783E+01 0.108E+02 0.647E+01 0.101E+01 0.436E+01 -.126E-04 0.103E-03 -.167E-02 0.662E+02 0.221E+02 -.228E+03 -.723E+02 -.245E+02 0.233E+03 0.615E+01 0.256E+01 -.462E+01 -.420E-03 -.266E-03 0.952E-03 0.366E+02 0.687E+01 -.152E+02 -.431E+02 -.783E+01 0.108E+02 0.647E+01 0.101E+01 0.436E+01 0.122E-03 -.188E-03 -.254E-02 -.681E+02 0.168E+02 -.222E+03 0.749E+02 -.194E+02 0.225E+03 -.686E+01 0.258E+01 -.365E+01 0.596E-03 -.842E-04 0.721E-03 -.333E+02 0.766E+01 -.162E+02 0.395E+02 -.896E+01 0.118E+02 -.614E+01 0.123E+01 0.432E+01 -.917E-06 -.211E-03 -.265E-02 -.681E+02 0.168E+02 -.222E+03 0.749E+02 -.194E+02 0.225E+03 -.686E+01 0.258E+01 -.365E+01 0.595E-03 -.475E-04 0.722E-03 -.333E+02 0.766E+01 -.162E+02 0.395E+02 -.896E+01 0.118E+02 -.614E+01 0.123E+01 0.432E+01 -.130E-04 0.693E-04 -.163E-02 ----------------------------------------------------------------------------------------------- -.189E+02 0.105E+03 0.694E+02 0.163E-12 -.842E-12 0.898E-11 0.189E+02 -.105E+03 -.689E+02 0.231E-02 -.208E-02 -.569E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11052 -0.08829 15.17741 -0.075828 -0.034307 0.106805 3.49472 4.86200 15.17741 -0.075828 -0.034307 0.106805 6.78629 9.11750 21.12392 -0.028284 0.038064 0.018323 3.18105 4.16721 21.12392 -0.028284 0.038064 0.018323 3.16993 8.08166 18.63443 0.022100 -0.117067 -0.275263 3.88421 1.78477 12.51126 -0.089040 0.150071 -0.254493 6.77517 3.13136 18.63443 0.022100 -0.117067 -0.275263 0.27897 6.73506 12.51126 -0.089040 0.150071 -0.254493 0.80562 2.28009 18.69247 0.139342 -0.014045 0.234215 6.50855 7.82311 12.29745 -0.077411 -0.033761 0.069327 4.41086 7.23039 18.69247 0.139342 -0.014045 0.234215 2.90331 2.87282 12.29745 -0.077411 -0.033761 0.069327 3.07391 8.83989 19.95788 0.015984 -0.068599 0.128741 3.90675 0.81627 11.43891 -0.049306 -0.160077 0.009708 6.67915 3.88960 19.95788 0.015984 -0.068599 0.128741 0.30151 5.76656 11.43891 -0.049306 -0.160077 0.009708 3.26457 8.98660 17.50283 -0.090139 0.050522 0.188975 3.54562 1.09727 13.85635 0.018545 -0.186115 0.279430 6.86981 4.03631 17.50283 -0.090139 0.050522 0.188975 -0.05962 6.04756 13.85635 0.018545 -0.186115 0.279430 1.99864 7.16391 18.57747 -0.109828 0.084195 0.201293 5.23872 2.40345 12.72622 0.340438 0.126917 0.001972 5.60388 2.21362 18.57747 -0.109828 0.084195 0.201293 1.63348 7.35374 12.72622 0.340438 0.126917 0.001972 1.44320 0.86683 16.35038 -0.052640 -0.139606 0.069668 5.38884 9.01047 14.30111 0.016920 -0.004408 0.058917 5.04843 5.81713 16.35038 -0.052640 -0.139606 0.069668 1.78360 4.06017 14.30111 0.016920 -0.004408 0.058917 2.31006 4.92060 16.97365 -0.053793 -0.040733 0.050958 4.85069 4.82129 13.76333 0.011353 0.012469 -0.130659 5.91529 -0.02970 16.97365 -0.053793 -0.040733 0.050958 1.24546 9.77158 13.76333 0.011353 0.012469 -0.130659 0.58714 7.83843 15.74748 0.056825 0.035568 0.026835 6.70711 1.94312 14.76675 -0.058506 0.072583 -0.130525 4.19237 2.88814 15.74748 0.056825 0.035568 0.026835 3.10187 6.89342 14.76675 -0.058506 0.072583 -0.130525 1.06948 0.50844 20.50565 0.064085 0.019170 0.020722 1.10256 8.06930 22.41133 0.129484 -0.198005 -0.258681 4.67472 5.45873 20.50565 0.064085 0.019170 0.020722 4.70779 3.11901 22.41133 0.129484 -0.198005 -0.258681 1.52868 5.30918 20.68301 0.054948 -0.048648 0.051677 1.96842 2.61857 21.99722 -0.014554 0.048017 0.035639 5.13391 0.35888 20.68301 0.054948 -0.048648 0.051677 5.57366 7.56887 21.99722 -0.014554 0.048017 0.035639 3.12785 5.34852 23.05749 0.008744 -0.219034 0.017609 3.26226 3.01337 19.47912 0.049195 0.033705 0.108497 6.73309 0.39822 23.05749 0.008744 -0.219034 0.017609 6.86750 7.96367 19.47912 0.049195 0.033705 0.108497 1.25695 1.33235 17.19095 -0.043356 -0.006039 -0.131877 5.73398 8.57973 13.44141 -0.048934 -0.102222 -0.040543 4.86218 6.28264 17.19095 -0.043356 -0.006039 -0.131877 2.12874 3.62944 13.44141 -0.048934 -0.102222 -0.040543 2.15744 0.22971 16.54970 0.032673 0.007734 0.035638 4.66607 9.66029 14.05887 0.099071 0.102036 -0.050464 5.76268 5.18001 16.54970 0.032673 0.007734 0.035638 1.06083 4.70999 14.05887 0.099071 0.102036 -0.050464 1.43304 4.48909 16.88182 0.086728 0.061584 -0.115020 5.70212 5.34632 13.76801 0.109999 0.075362 -0.023706 5.03828 9.43939 16.88182 0.086728 0.061584 -0.115020 2.09688 0.39603 13.76801 0.109999 0.075362 -0.023706 2.11066 5.81457 17.32963 0.011893 -0.053994 -0.072952 5.00997 4.01830 13.20399 -0.023098 -0.105820 -0.127893 5.71589 0.86428 17.32963 0.011893 -0.053994 -0.072952 1.40473 8.96859 13.20399 -0.023098 -0.105820 -0.127893 1.53183 7.73084 15.45863 -0.154361 0.098524 0.205996 6.18921 2.05600 13.87771 -0.015763 -0.006688 0.030382 5.13706 2.78055 15.45863 -0.154361 0.098524 0.205996 2.58398 7.00630 13.87771 -0.015763 -0.006688 0.030382 0.15028 7.16003 15.14478 -0.035710 -0.041238 -0.090630 0.34517 2.42812 14.64225 -0.144051 0.025770 0.018254 3.75551 2.20973 15.14478 -0.035710 -0.041238 -0.090630 3.95041 7.37841 14.64225 -0.144051 0.025770 0.018254 0.87513 1.16794 19.73625 -0.010308 -0.105492 0.072368 0.79746 7.13585 22.46323 0.074313 0.168904 -0.046388 4.48037 6.11824 19.73625 -0.010308 -0.105492 0.072368 4.40270 2.18556 22.46323 0.074313 0.168904 -0.046388 1.84494 9.83781 20.17996 -0.010068 0.038735 0.096729 2.04092 8.00168 22.12274 -0.273265 0.072156 -0.162888 5.45018 4.88752 20.17996 -0.010068 0.038735 0.096729 5.64615 3.05139 22.12274 -0.273265 0.072156 -0.162888 0.73334 4.74764 20.39520 0.041974 0.107851 -0.079455 1.10906 2.80526 22.42102 0.074446 0.040033 0.038668 4.33858 -0.20265 20.39520 0.041974 0.107851 -0.079455 4.71430 7.75556 22.42102 0.074446 0.040033 0.038668 1.64351 5.98200 19.96432 0.097526 0.076487 -0.129652 1.77560 1.81183 21.42973 -0.060145 -0.017872 -0.058102 5.24874 1.03171 19.96432 0.097526 0.076487 -0.129652 5.38083 6.76213 21.42973 -0.060145 -0.017872 -0.058102 2.39837 5.02522 23.62727 0.016214 0.134559 -0.037179 2.45332 2.88443 18.92577 -0.054190 0.059579 0.036682 6.00360 0.07492 23.62727 0.016214 0.134559 -0.037179 6.05855 7.83473 18.92577 -0.054190 0.059579 0.036682 0.33071 0.07993 23.51325 -0.010275 0.016614 -0.021605 0.45790 7.80431 18.91088 0.010053 -0.053444 0.023946 3.93595 5.03022 23.51325 -0.010275 0.016614 -0.021605 4.06314 2.85401 18.91088 0.010053 -0.053444 0.023946 ----------------------------------------------------------------------------------- total drift: -0.000868 -0.001744 -0.004677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2994205209 eV energy without entropy= -503.2681996208 energy(sigma->0) = -503.28381007 d Force = 0.6059937E-01[ 0.417E-01, 0.795E-01] d Energy = 0.6073536E-01-0.136E-03 d Force = 0.2826829E+02[ 0.286E+02, 0.279E+02] d Ewald = 0.2826906E+02-0.772E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.060735 1 .order -0.060599 -0.079456 -0.041743 (g-gl).g = 0.244E+00 g.g = 0.230E+00 gl.gl = 0.240E+00 g(Force) = 0.230E+00 g(Stress)= 0.000E+00 ortho =-0.112E-02 gamma = 1.01298 trial = 0.34743 opt step = 0.71557 (harmonic = 0.73197) maximal distance =0.03011105 next E = -503.321698 (d E = -0.08301) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1251847E-01 (-0.1973181E+01) number of electron 320.0000002 magnetization augmentation part 24.2525259 magnetization free energy = -0.498219795247E+03 energy without entropy= -0.498191723909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4136711E-01 (-0.4167185E-01) number of electron 320.0000002 magnetization augmentation part 24.1962247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 0.6945 free energy = -0.498261162354E+03 energy without entropy= -0.498211719148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1618452E-01 (-0.3967508E-02) number of electron 320.0000002 magnetization augmentation part 24.2868183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 1.0823 0.3196 free energy = -0.498277346871E+03 energy without entropy= -0.498256656327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8124046E-02 (-0.3311009E-02) number of electron 320.0000002 magnetization augmentation part 24.2731354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 1.1264 0.3601 0.3601 free energy = -0.498269222825E+03 energy without entropy= -0.498249880262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.8938498E-03 (-0.1184202E-01) number of electron 320.0000002 magnetization augmentation part 24.2703427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 1.6356 0.8946 0.4142 0.1568 free energy = -0.498270116675E+03 energy without entropy= -0.498252124743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1541935E-01 (-0.9415234E-03) number of electron 320.0000002 magnetization augmentation part 24.2646313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 2.0150 0.9334 0.9334 0.4006 0.1645 free energy = -0.498254697323E+03 energy without entropy= -0.498232548530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2091662E-02 (-0.9014731E-03) number of electron 320.0000002 magnetization augmentation part 24.2021156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7864 2.0747 1.0057 0.5788 0.5788 0.3139 0.1667 free energy = -0.498256788985E+03 energy without entropy= -0.498209967099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1878592E-02 (-0.5311775E-03) number of electron 320.0000002 magnetization augmentation part 24.2688504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8795 2.1292 1.0814 1.0814 0.8073 0.5936 0.2965 0.1669 free energy = -0.498254910393E+03 energy without entropy= -0.498233133411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4511057E-03 (-0.1664551E-03) number of electron 320.0000002 magnetization augmentation part 24.2680758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 2.3619 1.2748 1.2748 0.7352 0.7352 0.5920 0.1667 0.3008 free energy = -0.498255361499E+03 energy without entropy= -0.498233870874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2312129E-02 (-0.1687855E-03) number of electron 320.0000002 magnetization augmentation part 24.2613256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 2.5527 1.9710 1.0563 0.8413 0.8413 0.7786 0.5880 0.1667 0.2995 free energy = -0.498253049370E+03 energy without entropy= -0.498227674694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4079516E-03 (-0.4449369E-04) number of electron 320.0000002 magnetization augmentation part 24.2539237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.5689 1.9457 0.8798 0.8798 0.8985 0.8985 0.7600 0.1667 0.2993 0.5357 free energy = -0.498252641418E+03 energy without entropy= -0.498223444342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7705358E-04 (-0.6853468E-04) number of electron 320.0000002 magnetization augmentation part 24.2510890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 2.5773 1.9898 0.9828 0.9828 0.8348 0.8348 0.8040 0.1667 0.2996 0.5264 0.5264 free energy = -0.498252564365E+03 energy without entropy= -0.498221948812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2194301E-05 (-0.2093859E-05) number of electron 320.0000002 magnetization augmentation part 24.2510890 magnetization free energy = -0.498252566559E+03 energy without entropy= -0.498222001360E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4457 2 -41.4456 3 -44.9076 4 -44.9076 5 -99.8322 6 -96.0918 7 -99.8322 8 -96.0914 9 -79.6592 10 -75.7778 11 -79.6592 12 -75.7776 13 -79.7916 14 -75.5372 15 -79.7916 16 -75.5375 17 -79.0782 18 -76.2064 19 -79.0782 20 -76.2064 21 -79.5278 22 -76.0639 23 -79.5278 24 -76.0640 25 -78.2673 26 -77.0302 27 -78.2673 28 -77.0302 29 -78.5604 30 -76.4927 31 -78.5604 32 -76.4929 33 -77.3732 34 -77.4351 35 -77.3732 36 -77.4351 37 -80.4303 38 -81.5312 39 -80.4303 40 -81.5312 41 -80.3275 42 -81.2363 43 -80.3275 44 -81.2363 45 -81.7258 46 -79.9661 47 -81.7258 48 -79.9661 49 -42.1778 50 -39.6820 51 -42.1778 52 -39.6821 53 -42.0238 54 -40.2635 55 -42.0238 56 -40.2635 57 -42.2431 58 -39.6986 59 -42.2431 60 -39.6987 61 -42.2216 62 -39.8340 63 -42.2216 64 -39.8341 65 -40.9586 66 -39.9300 67 -40.9586 68 -39.9299 69 -40.3758 70 -41.1082 71 -40.3759 72 -41.1081 73 -43.2003 74 -45.0384 75 -43.2003 76 -45.0384 77 -43.3648 78 -45.0794 79 -43.3648 80 -45.0794 81 -43.2340 82 -45.2072 83 -43.2340 84 -45.2072 85 -43.7007 86 -44.1697 87 -43.7007 88 -44.1697 89 -45.4760 90 -43.3565 91 -45.4760 92 -43.3565 93 -45.3159 94 -43.1362 95 -45.3159 96 -43.1363 E-fermi : -1.9633 XC(G=0): -4.3633 alpha+bet : -3.1374 Fermi energy: -1.9632560319 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2397 2.00000 2 -28.2234 2.00000 3 -26.4078 2.00000 4 -26.3771 2.00000 5 -26.0849 2.00000 6 -26.0641 2.00000 7 -25.8681 2.00000 8 -25.8577 2.00000 9 -25.1115 2.00000 10 -24.9781 2.00000 11 -24.8886 2.00000 12 -24.8865 2.00000 13 -24.5831 2.00000 14 -24.5788 2.00000 15 -24.5727 2.00000 16 -24.5562 2.00000 17 -24.1323 2.00000 18 -24.1134 2.00000 19 -24.0397 2.00000 20 -23.9857 2.00000 21 -23.9056 2.00000 22 -23.8870 2.00000 23 -23.2512 2.00000 24 -23.2155 2.00000 25 -23.0090 2.00000 26 -22.9916 2.00000 27 -22.1663 2.00000 28 -22.1441 2.00000 29 -21.8617 2.00000 30 -21.8525 2.00000 31 -21.5934 2.00000 32 -21.5184 2.00000 33 -21.2669 2.00000 34 -21.1650 2.00000 35 -20.4683 2.00000 36 -20.4444 2.00000 37 -20.3084 2.00000 38 -20.3026 2.00000 39 -20.2793 2.00000 40 -20.1534 2.00000 41 -14.6363 2.00000 42 -14.1776 2.00000 43 -14.1015 2.00000 44 -14.0645 2.00000 45 -13.8653 2.00000 46 -13.8561 2.00000 47 -13.5599 2.00000 48 -13.5379 2.00000 49 -13.3475 2.00000 50 -13.0825 2.00000 51 -13.0422 2.00000 52 -12.7480 2.00000 53 -12.5523 2.00000 54 -12.4093 2.00000 55 -11.8798 2.00000 56 -11.7366 2.00000 57 -11.5916 2.00000 58 -11.4530 2.00000 59 -11.3554 2.00000 60 -11.3215 2.00000 61 -11.2473 2.00000 62 -11.2347 2.00000 63 -11.0715 2.00000 64 -10.9621 2.00000 65 -10.9381 2.00000 66 -10.7983 2.00000 67 -10.7583 2.00000 68 -10.6234 2.00000 69 -10.5585 2.00000 70 -10.5415 2.00000 71 -10.3701 2.00000 72 -10.3080 2.00000 73 -10.0706 2.00000 74 -10.0638 2.00000 75 -10.0207 2.00000 76 -9.9397 2.00000 77 -9.8351 2.00000 78 -9.8174 2.00000 79 -9.6551 2.00000 80 -9.6155 2.00000 81 -9.5773 2.00000 82 -9.5579 2.00000 83 -9.4231 2.00000 84 -9.3497 2.00000 85 -9.1303 2.00000 86 -8.7177 2.00000 87 -8.6813 2.00000 88 -8.6174 2.00000 89 -8.6166 2.00000 90 -8.4904 2.00000 91 -8.4499 2.00000 92 -8.4310 2.00000 93 -8.4161 2.00000 94 -8.2423 2.00000 95 -8.2259 2.00000 96 -8.1279 2.00000 97 -8.1257 2.00000 98 -8.0472 2.00000 99 -8.0087 2.00000 100 -7.9760 2.00000 101 -7.8973 2.00000 102 -7.8492 2.00000 103 -7.8111 2.00000 104 -7.8063 2.00000 105 -7.7691 2.00000 106 -7.6753 2.00000 107 -7.6282 2.00000 108 -7.5500 2.00000 109 -7.5354 2.00000 110 -7.5037 2.00000 111 -7.4684 2.00000 112 -7.3856 2.00000 113 -7.2960 2.00000 114 -7.1510 2.00000 115 -7.1274 2.00000 116 -6.9664 2.00000 117 -6.9422 2.00000 118 -6.7824 2.00000 119 -6.7632 2.00000 120 -6.7118 2.00000 121 -6.6620 2.00000 122 -6.6304 2.00000 123 -6.5298 2.00000 124 -6.4530 2.00000 125 -6.3111 2.00000 126 -6.1098 2.00000 127 -5.9787 2.00000 128 -5.9727 2.00000 129 -5.7956 2.00000 130 -5.7532 2.00000 131 -5.7511 2.00000 132 -5.7414 2.00000 133 -5.4639 2.00000 134 -5.3720 2.00000 135 -5.2127 2.00000 136 -5.2102 2.00000 137 -4.8835 2.00000 138 -4.8703 2.00000 139 -4.8614 2.00000 140 -4.6332 2.00000 141 -4.5531 2.00000 142 -4.4296 2.00000 143 -4.4161 2.00000 144 -4.3813 2.00000 145 -4.2438 2.00000 146 -4.1547 2.00000 147 -4.0155 2.00000 148 -3.9265 2.00000 149 -3.8634 2.00000 150 -3.8598 2.00000 151 -3.7955 2.00000 152 -3.7691 2.00000 153 -3.4340 2.00000 154 -3.3794 2.00000 155 -2.4719 2.00000 156 -2.3903 2.00000 157 -2.3155 2.00000 158 -2.2488 2.00000 159 -2.1811 2.00000 160 -2.0219 1.90284 161 -1.9880 1.51536 162 -1.0334 0.00000 163 -0.6470 0.00000 164 -0.2050 0.00000 165 0.5546 0.00000 166 0.7850 0.00000 167 0.8054 0.00000 168 1.1292 0.00000 169 1.3959 0.00000 170 1.5629 0.00000 171 1.8142 0.00000 172 1.9100 0.00000 173 2.1294 0.00000 174 2.2464 0.00000 175 2.3333 0.00000 176 2.4047 0.00000 177 2.6302 0.00000 178 2.7083 0.00000 179 2.7799 0.00000 180 2.7890 0.00000 181 2.8651 0.00000 182 3.0276 0.00000 183 3.0747 0.00000 184 3.1814 0.00000 185 3.3078 0.00000 186 3.4813 0.00000 187 3.5524 0.00000 188 3.6550 0.00000 189 3.7778 0.00000 190 3.8284 0.00000 191 3.8485 0.00000 192 3.9145 0.00000 193 4.0248 0.00000 194 4.0493 0.00000 195 4.1499 0.00000 196 4.1521 0.00000 197 4.1960 0.00000 198 4.2654 0.00000 199 4.2887 0.00000 200 4.3941 0.00000 201 4.5431 0.00000 202 4.5446 0.00000 203 4.5585 0.00000 204 4.6875 0.00000 205 4.7860 0.00000 206 4.8061 0.00000 207 4.9434 0.00000 208 4.9595 0.00000 209 5.1159 0.00000 210 5.1862 0.00000 211 5.2927 0.00000 212 5.3039 0.00000 213 5.3685 0.00000 214 5.4585 0.00000 215 5.4661 0.00000 216 5.5703 0.00000 217 5.5827 0.00000 218 5.6527 0.00000 219 5.6967 0.00000 220 5.7227 0.00000 221 5.7814 0.00000 222 5.8056 0.00000 223 5.9057 0.00000 224 5.9811 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2334 2.00000 2 -28.2252 2.00000 3 -26.3997 2.00000 4 -26.3844 2.00000 5 -26.0782 2.00000 6 -26.0677 2.00000 7 -25.8683 2.00000 8 -25.8631 2.00000 9 -25.0715 2.00000 10 -24.9992 2.00000 11 -24.9218 2.00000 12 -24.9192 2.00000 13 -24.6280 2.00000 14 -24.6103 2.00000 15 -24.5681 2.00000 16 -24.5598 2.00000 17 -24.0790 2.00000 18 -24.0607 2.00000 19 -24.0401 2.00000 20 -24.0054 2.00000 21 -23.8753 2.00000 22 -23.8571 2.00000 23 -23.2516 2.00000 24 -23.2337 2.00000 25 -22.9984 2.00000 26 -22.9892 2.00000 27 -22.1594 2.00000 28 -22.1477 2.00000 29 -21.8789 2.00000 30 -21.8731 2.00000 31 -21.5600 2.00000 32 -21.5201 2.00000 33 -21.2388 2.00000 34 -21.1915 2.00000 35 -20.4606 2.00000 36 -20.4467 2.00000 37 -20.3334 2.00000 38 -20.3053 2.00000 39 -20.2363 2.00000 40 -20.1740 2.00000 41 -14.6237 2.00000 42 -14.4356 2.00000 43 -14.0920 2.00000 44 -14.0735 2.00000 45 -13.8396 2.00000 46 -13.8314 2.00000 47 -13.5911 2.00000 48 -13.5774 2.00000 49 -13.2855 2.00000 50 -13.1550 2.00000 51 -12.9231 2.00000 52 -12.8138 2.00000 53 -12.6386 2.00000 54 -12.3044 2.00000 55 -11.9002 2.00000 56 -11.8429 2.00000 57 -11.4404 2.00000 58 -11.4260 2.00000 59 -11.3102 2.00000 60 -11.1904 2.00000 61 -11.1379 2.00000 62 -11.1047 2.00000 63 -10.9627 2.00000 64 -10.9478 2.00000 65 -10.8450 2.00000 66 -10.8370 2.00000 67 -10.8115 2.00000 68 -10.7247 2.00000 69 -10.5733 2.00000 70 -10.5530 2.00000 71 -10.4161 2.00000 72 -10.3891 2.00000 73 -10.0844 2.00000 74 -10.0233 2.00000 75 -10.0013 2.00000 76 -9.9176 2.00000 77 -9.8306 2.00000 78 -9.7802 2.00000 79 -9.7241 2.00000 80 -9.6409 2.00000 81 -9.5319 2.00000 82 -9.4811 2.00000 83 -9.4176 2.00000 84 -9.3556 2.00000 85 -9.0850 2.00000 86 -8.8004 2.00000 87 -8.6906 2.00000 88 -8.6258 2.00000 89 -8.6131 2.00000 90 -8.5187 2.00000 91 -8.4819 2.00000 92 -8.4283 2.00000 93 -8.3770 2.00000 94 -8.3274 2.00000 95 -8.1718 2.00000 96 -8.1711 2.00000 97 -8.1020 2.00000 98 -8.0975 2.00000 99 -8.0410 2.00000 100 -7.9986 2.00000 101 -7.8953 2.00000 102 -7.8877 2.00000 103 -7.8429 2.00000 104 -7.8156 2.00000 105 -7.7236 2.00000 106 -7.6729 2.00000 107 -7.6029 2.00000 108 -7.5851 2.00000 109 -7.5209 2.00000 110 -7.4803 2.00000 111 -7.4321 2.00000 112 -7.4059 2.00000 113 -7.3848 2.00000 114 -7.2467 2.00000 115 -7.0338 2.00000 116 -6.9954 2.00000 117 -6.8731 2.00000 118 -6.8052 2.00000 119 -6.7481 2.00000 120 -6.7094 2.00000 121 -6.6806 2.00000 122 -6.6692 2.00000 123 -6.4391 2.00000 124 -6.4110 2.00000 125 -6.2414 2.00000 126 -6.1565 2.00000 127 -6.0871 2.00000 128 -6.0488 2.00000 129 -5.8256 2.00000 130 -5.8171 2.00000 131 -5.7696 2.00000 132 -5.7464 2.00000 133 -5.4558 2.00000 134 -5.3959 2.00000 135 -5.1892 2.00000 136 -5.1858 2.00000 137 -4.9135 2.00000 138 -4.8897 2.00000 139 -4.8433 2.00000 140 -4.7622 2.00000 141 -4.4989 2.00000 142 -4.4485 2.00000 143 -4.3580 2.00000 144 -4.3384 2.00000 145 -4.2459 2.00000 146 -4.2023 2.00000 147 -3.9932 2.00000 148 -3.9562 2.00000 149 -3.8544 2.00000 150 -3.8465 2.00000 151 -3.8029 2.00000 152 -3.7866 2.00000 153 -3.4171 2.00000 154 -3.3878 2.00000 155 -2.4458 2.00000 156 -2.4062 2.00000 157 -2.2262 2.00000 158 -2.1936 2.00000 159 -2.0193 1.88725 160 -2.0018 1.72446 161 -1.9192 0.21324 162 -1.0406 0.00000 163 -0.5415 0.00000 164 -0.1036 0.00000 165 -0.0363 0.00000 166 0.5423 0.00000 167 0.6506 0.00000 168 1.1322 0.00000 169 1.3322 0.00000 170 1.6507 0.00000 171 1.9331 0.00000 172 1.9494 0.00000 173 2.2693 0.00000 174 2.3469 0.00000 175 2.5097 0.00000 176 2.5307 0.00000 177 2.5817 0.00000 178 2.7426 0.00000 179 2.8769 0.00000 180 2.9713 0.00000 181 3.0595 0.00000 182 3.1782 0.00000 183 3.1885 0.00000 184 3.2896 0.00000 185 3.3811 0.00000 186 3.4101 0.00000 187 3.5103 0.00000 188 3.5660 0.00000 189 3.5741 0.00000 190 3.6501 0.00000 191 3.8263 0.00000 192 3.8399 0.00000 193 3.9501 0.00000 194 3.9512 0.00000 195 4.0972 0.00000 196 4.1623 0.00000 197 4.1991 0.00000 198 4.3175 0.00000 199 4.4217 0.00000 200 4.4927 0.00000 201 4.5770 0.00000 202 4.6061 0.00000 203 4.7077 0.00000 204 4.7566 0.00000 205 4.8472 0.00000 206 4.8527 0.00000 207 4.9148 0.00000 208 4.9809 0.00000 209 5.0454 0.00000 210 5.1676 0.00000 211 5.1748 0.00000 212 5.2808 0.00000 213 5.2902 0.00000 214 5.3875 0.00000 215 5.4466 0.00000 216 5.5364 0.00000 217 5.5573 0.00000 218 5.5990 0.00000 219 5.6012 0.00000 220 5.7152 0.00000 221 5.7983 0.00000 222 5.8420 0.00000 223 5.8610 0.00000 224 5.9253 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2316 2.00000 2 -28.2316 2.00000 3 -26.3930 2.00000 4 -26.3930 2.00000 5 -26.0741 2.00000 6 -26.0741 2.00000 7 -25.8630 2.00000 8 -25.8630 2.00000 9 -25.0499 2.00000 10 -25.0499 2.00000 11 -24.8839 2.00000 12 -24.8839 2.00000 13 -24.5817 2.00000 14 -24.5817 2.00000 15 -24.5646 2.00000 16 -24.5645 2.00000 17 -24.1161 2.00000 18 -24.1161 2.00000 19 -24.0267 2.00000 20 -24.0267 2.00000 21 -23.8852 2.00000 22 -23.8852 2.00000 23 -23.2341 2.00000 24 -23.2341 2.00000 25 -23.0011 2.00000 26 -23.0011 2.00000 27 -22.1560 2.00000 28 -22.1560 2.00000 29 -21.8571 2.00000 30 -21.8571 2.00000 31 -21.5538 2.00000 32 -21.5538 2.00000 33 -21.2207 2.00000 34 -21.2206 2.00000 35 -20.4610 2.00000 36 -20.4610 2.00000 37 -20.2940 2.00000 38 -20.2940 2.00000 39 -20.2196 2.00000 40 -20.2196 2.00000 41 -14.4559 2.00000 42 -14.4559 2.00000 43 -14.0835 2.00000 44 -14.0835 2.00000 45 -13.8542 2.00000 46 -13.8542 2.00000 47 -13.5418 2.00000 48 -13.5418 2.00000 49 -13.1030 2.00000 50 -13.1030 2.00000 51 -12.8827 2.00000 52 -12.8827 2.00000 53 -12.6631 2.00000 54 -12.6631 2.00000 55 -11.6241 2.00000 56 -11.6241 2.00000 57 -11.5088 2.00000 58 -11.5088 2.00000 59 -11.4667 2.00000 60 -11.4667 2.00000 61 -11.2301 2.00000 62 -11.2301 2.00000 63 -10.9110 2.00000 64 -10.9110 2.00000 65 -10.7977 2.00000 66 -10.7976 2.00000 67 -10.7596 2.00000 68 -10.7596 2.00000 69 -10.6103 2.00000 70 -10.6103 2.00000 71 -10.4895 2.00000 72 -10.4895 2.00000 73 -10.0777 2.00000 74 -10.0776 2.00000 75 -9.8754 2.00000 76 -9.8754 2.00000 77 -9.7621 2.00000 78 -9.7621 2.00000 79 -9.6231 2.00000 80 -9.6231 2.00000 81 -9.6099 2.00000 82 -9.6099 2.00000 83 -9.4272 2.00000 84 -9.4272 2.00000 85 -8.9474 2.00000 86 -8.9474 2.00000 87 -8.6104 2.00000 88 -8.6104 2.00000 89 -8.5379 2.00000 90 -8.5379 2.00000 91 -8.4559 2.00000 92 -8.4559 2.00000 93 -8.3208 2.00000 94 -8.3208 2.00000 95 -8.1639 2.00000 96 -8.1639 2.00000 97 -8.0836 2.00000 98 -8.0836 2.00000 99 -8.0143 2.00000 100 -8.0142 2.00000 101 -7.8494 2.00000 102 -7.8494 2.00000 103 -7.7993 2.00000 104 -7.7993 2.00000 105 -7.6704 2.00000 106 -7.6704 2.00000 107 -7.5842 2.00000 108 -7.5842 2.00000 109 -7.5356 2.00000 110 -7.5356 2.00000 111 -7.4663 2.00000 112 -7.4663 2.00000 113 -7.2613 2.00000 114 -7.2613 2.00000 115 -7.0875 2.00000 116 -7.0875 2.00000 117 -6.8636 2.00000 118 -6.8636 2.00000 119 -6.7276 2.00000 120 -6.7276 2.00000 121 -6.6576 2.00000 122 -6.6576 2.00000 123 -6.4473 2.00000 124 -6.4473 2.00000 125 -6.1798 2.00000 126 -6.1798 2.00000 127 -6.0048 2.00000 128 -6.0048 2.00000 129 -5.7741 2.00000 130 -5.7741 2.00000 131 -5.7413 2.00000 132 -5.7413 2.00000 133 -5.4161 2.00000 134 -5.4161 2.00000 135 -5.2179 2.00000 136 -5.2179 2.00000 137 -4.8962 2.00000 138 -4.8962 2.00000 139 -4.7003 2.00000 140 -4.7003 2.00000 141 -4.4938 2.00000 142 -4.4937 2.00000 143 -4.3882 2.00000 144 -4.3881 2.00000 145 -4.2398 2.00000 146 -4.2398 2.00000 147 -3.9712 2.00000 148 -3.9712 2.00000 149 -3.8412 2.00000 150 -3.8412 2.00000 151 -3.7987 2.00000 152 -3.7986 2.00000 153 -3.4050 2.00000 154 -3.4049 2.00000 155 -2.4278 2.00000 156 -2.4277 2.00000 157 -2.2131 2.00000 158 -2.2131 2.00000 159 -2.0081 1.79576 160 -2.0081 1.79549 161 -1.8947 0.05254 162 -1.8947 0.05254 163 -0.0329 0.00000 164 -0.0329 0.00000 165 0.5753 0.00000 166 0.5753 0.00000 167 1.0890 0.00000 168 1.0890 0.00000 169 1.3020 0.00000 170 1.3020 0.00000 171 1.5604 0.00000 172 1.5604 0.00000 173 2.3352 0.00000 174 2.3352 0.00000 175 2.4271 0.00000 176 2.4272 0.00000 177 2.7189 0.00000 178 2.7190 0.00000 179 2.8251 0.00000 180 2.8251 0.00000 181 3.0427 0.00000 182 3.0427 0.00000 183 3.1258 0.00000 184 3.1258 0.00000 185 3.3519 0.00000 186 3.3519 0.00000 187 3.5958 0.00000 188 3.5958 0.00000 189 3.8067 0.00000 190 3.8067 0.00000 191 3.9048 0.00000 192 3.9049 0.00000 193 4.0574 0.00000 194 4.0574 0.00000 195 4.1505 0.00000 196 4.1505 0.00000 197 4.2689 0.00000 198 4.2690 0.00000 199 4.3227 0.00000 200 4.3227 0.00000 201 4.5736 0.00000 202 4.5736 0.00000 203 4.6846 0.00000 204 4.6847 0.00000 205 4.7585 0.00000 206 4.7585 0.00000 207 4.8832 0.00000 208 4.8832 0.00000 209 5.0924 0.00000 210 5.0924 0.00000 211 5.2656 0.00000 212 5.2656 0.00000 213 5.3174 0.00000 214 5.3175 0.00000 215 5.3966 0.00000 216 5.3967 0.00000 217 5.4944 0.00000 218 5.4944 0.00000 219 5.6870 0.00000 220 5.6870 0.00000 221 5.7619 0.00000 222 5.7620 0.00000 223 5.8277 0.00000 224 5.8278 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2310 2.00000 2 -28.2276 2.00000 3 -26.3968 2.00000 4 -26.3872 2.00000 5 -26.0834 2.00000 6 -26.0629 2.00000 7 -25.8686 2.00000 8 -25.8633 2.00000 9 -25.0773 2.00000 10 -25.0027 2.00000 11 -24.9256 2.00000 12 -24.8922 2.00000 13 -24.6364 2.00000 14 -24.6177 2.00000 15 -24.5645 2.00000 16 -24.5633 2.00000 17 -24.0854 2.00000 18 -24.0549 2.00000 19 -24.0492 2.00000 20 -23.9843 2.00000 21 -23.9022 2.00000 22 -23.8389 2.00000 23 -23.2505 2.00000 24 -23.2346 2.00000 25 -23.0020 2.00000 26 -22.9861 2.00000 27 -22.1575 2.00000 28 -22.1502 2.00000 29 -21.8864 2.00000 30 -21.8685 2.00000 31 -21.5483 2.00000 32 -21.5213 2.00000 33 -21.2547 2.00000 34 -21.1824 2.00000 35 -20.4627 2.00000 36 -20.4417 2.00000 37 -20.3441 2.00000 38 -20.3092 2.00000 39 -20.2126 2.00000 40 -20.1861 2.00000 41 -14.6085 2.00000 42 -14.4646 2.00000 43 -14.0978 2.00000 44 -14.0695 2.00000 45 -13.8419 2.00000 46 -13.8273 2.00000 47 -13.5984 2.00000 48 -13.5625 2.00000 49 -13.2155 2.00000 50 -13.1311 2.00000 51 -12.9138 2.00000 52 -12.8934 2.00000 53 -12.6185 2.00000 54 -12.4818 2.00000 55 -11.7109 2.00000 56 -11.6985 2.00000 57 -11.4779 2.00000 58 -11.4228 2.00000 59 -11.4048 2.00000 60 -11.3352 2.00000 61 -11.2121 2.00000 62 -11.0755 2.00000 63 -10.9455 2.00000 64 -10.9062 2.00000 65 -10.8445 2.00000 66 -10.7851 2.00000 67 -10.7528 2.00000 68 -10.7353 2.00000 69 -10.5898 2.00000 70 -10.5206 2.00000 71 -10.4746 2.00000 72 -10.4361 2.00000 73 -10.0411 2.00000 74 -9.9991 2.00000 75 -9.9912 2.00000 76 -9.9674 2.00000 77 -9.7577 2.00000 78 -9.7176 2.00000 79 -9.7064 2.00000 80 -9.6129 2.00000 81 -9.5826 2.00000 82 -9.5467 2.00000 83 -9.4153 2.00000 84 -9.3683 2.00000 85 -9.0696 2.00000 86 -8.9762 2.00000 87 -8.6482 2.00000 88 -8.6306 2.00000 89 -8.5439 2.00000 90 -8.5373 2.00000 91 -8.4551 2.00000 92 -8.4534 2.00000 93 -8.4223 2.00000 94 -8.2767 2.00000 95 -8.2038 2.00000 96 -8.1374 2.00000 97 -8.1147 2.00000 98 -8.0471 2.00000 99 -8.0268 2.00000 100 -8.0152 2.00000 101 -7.9376 2.00000 102 -7.9293 2.00000 103 -7.7745 2.00000 104 -7.7697 2.00000 105 -7.6440 2.00000 106 -7.6048 2.00000 107 -7.5767 2.00000 108 -7.5545 2.00000 109 -7.5178 2.00000 110 -7.5041 2.00000 111 -7.4926 2.00000 112 -7.4442 2.00000 113 -7.3283 2.00000 114 -7.3075 2.00000 115 -7.1917 2.00000 116 -7.0293 2.00000 117 -6.8564 2.00000 118 -6.8252 2.00000 119 -6.7796 2.00000 120 -6.7286 2.00000 121 -6.6744 2.00000 122 -6.5668 2.00000 123 -6.4577 2.00000 124 -6.3329 2.00000 125 -6.2109 2.00000 126 -6.2095 2.00000 127 -6.0980 2.00000 128 -6.0676 2.00000 129 -5.8227 2.00000 130 -5.8147 2.00000 131 -5.7704 2.00000 132 -5.7526 2.00000 133 -5.4696 2.00000 134 -5.3657 2.00000 135 -5.2008 2.00000 136 -5.1686 2.00000 137 -4.9187 2.00000 138 -4.8957 2.00000 139 -4.7998 2.00000 140 -4.7664 2.00000 141 -4.4942 2.00000 142 -4.4853 2.00000 143 -4.3511 2.00000 144 -4.3503 2.00000 145 -4.2400 2.00000 146 -4.2043 2.00000 147 -3.9817 2.00000 148 -3.9644 2.00000 149 -3.8711 2.00000 150 -3.8335 2.00000 151 -3.8064 2.00000 152 -3.7874 2.00000 153 -3.4156 2.00000 154 -3.3843 2.00000 155 -2.4491 2.00000 156 -2.4150 2.00000 157 -2.2204 2.00000 158 -2.1867 2.00000 159 -2.0171 1.87239 160 -2.0035 1.74539 161 -1.5742 0.00000 162 -1.5183 0.00000 163 -0.5719 0.00000 164 -0.4184 0.00000 165 0.3773 0.00000 166 0.5206 0.00000 167 1.0941 0.00000 168 1.1040 0.00000 169 1.5616 0.00000 170 1.6231 0.00000 171 1.7187 0.00000 172 1.7968 0.00000 173 2.2286 0.00000 174 2.2868 0.00000 175 2.5073 0.00000 176 2.5165 0.00000 177 2.6838 0.00000 178 2.6888 0.00000 179 2.7699 0.00000 180 2.8376 0.00000 181 3.0018 0.00000 182 3.0892 0.00000 183 3.2264 0.00000 184 3.3067 0.00000 185 3.3648 0.00000 186 3.4080 0.00000 187 3.4907 0.00000 188 3.5582 0.00000 189 3.6669 0.00000 190 3.6851 0.00000 191 3.7966 0.00000 192 3.9348 0.00000 193 3.9851 0.00000 194 4.0035 0.00000 195 4.1443 0.00000 196 4.1575 0.00000 197 4.2823 0.00000 198 4.3166 0.00000 199 4.4149 0.00000 200 4.4426 0.00000 201 4.5161 0.00000 202 4.6124 0.00000 203 4.6590 0.00000 204 4.7583 0.00000 205 4.8242 0.00000 206 4.8924 0.00000 207 4.9364 0.00000 208 4.9696 0.00000 209 5.0703 0.00000 210 5.1548 0.00000 211 5.1871 0.00000 212 5.1942 0.00000 213 5.3012 0.00000 214 5.3330 0.00000 215 5.3817 0.00000 216 5.4287 0.00000 217 5.5160 0.00000 218 5.6069 0.00000 219 5.6525 0.00000 220 5.6864 0.00000 221 5.7325 0.00000 222 5.7508 0.00000 223 5.8473 0.00000 224 5.8877 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.679 -0.000 0.002 -0.001 -0.000 0.007 -0.003 9.679 30.942 -0.001 0.012 -0.006 -0.001 0.026 -0.013 -0.000 -0.001 6.923 0.001 -0.000 10.354 0.001 -0.001 0.002 0.012 0.001 6.924 0.001 0.001 10.356 0.002 -0.001 -0.006 -0.000 0.001 6.922 -0.001 0.002 10.353 -0.000 -0.001 10.354 0.001 -0.001 14.569 0.002 -0.001 0.007 0.026 0.001 10.356 0.002 0.002 14.572 0.004 -0.003 -0.013 -0.001 0.002 10.353 -0.001 0.004 14.566 -0.000 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.001 0.001 0.002 0.008 -0.001 0.000 0.009 -0.001 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.004 0.000 -0.005 0.010 0.000 -0.005 0.011 -0.001 -0.002 0.001 0.001 -0.004 0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.901 -0.043 0.001 -0.049 0.025 -0.000 0.006 -0.004 0.004 0.003 -0.007 -0.027 0.016 -0.043 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.002 -0.001 0.001 -0.000 0.097 0.000 0.001 -0.010 -0.000 -0.000 0.002 -0.001 0.001 -0.002 -0.010 -0.049 0.002 0.000 0.101 -0.015 -0.000 -0.011 0.002 -0.002 0.001 -0.000 0.015 -0.011 0.025 -0.002 0.001 -0.015 0.115 -0.000 0.002 -0.013 -0.008 -0.001 0.006 -0.022 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.002 -0.002 -0.008 -0.000 0.000 0.001 0.018 0.007 0.003 0.009 0.012 0.003 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.007 0.000 0.001 -0.000 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.027 0.002 -0.002 0.015 -0.022 0.000 -0.002 0.002 0.009 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.010 -0.011 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289638 Edisp (eV): -5.06964 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78026.97882 77820.36926-84457.25514 -114.99752 680.35736 69.68034 Hartree 82695.85895 82872.39252-76914.33765 -99.94928 360.61974 124.68486 E(xc) -1467.85546 -1470.29840 -1472.08827 -0.34078 1.74315 -0.15607 Local ************************157026.17615 218.98469 -970.30847 -223.52365 n-local -843.80402 -841.64885 -848.74973 1.01274 3.23835 -0.83305 augment 202.80689 213.83797 218.64577 -0.28405 -4.60730 2.04650 Kinetic 6005.37797 6157.13184 6235.94956 -4.56746 -69.32329 29.74114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52269 -6.74717 -5.96384 -0.04416 0.28972 0.01921 ------------------------------------------------------------------------------------- Total 0.30983 -3.82185 -4.88450 -0.18583 2.00925 1.65929 in kB 0.26744 -3.29903 -4.21631 -0.16040 1.73439 1.43230 external pressure = -2.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.840E+01 -.489E+00 0.139E+03 -.763E+01 0.545E+00 -.141E+03 -.910E+00 -.521E-01 0.168E+01 -.896E-04 -.222E-03 -.605E-02 0.840E+01 -.488E+00 0.139E+03 -.763E+01 0.545E+00 -.141E+03 -.910E+00 -.521E-01 0.168E+01 -.311E-04 -.338E-03 -.616E-02 -.719E+00 0.207E+00 -.276E+03 0.250E+00 0.103E+00 0.275E+03 0.480E+00 -.190E+00 0.176E+01 0.139E-03 -.145E-03 -.395E-02 -.719E+00 0.207E+00 -.276E+03 0.250E+00 0.103E+00 0.275E+03 0.480E+00 -.190E+00 0.176E+01 0.138E-03 -.139E-03 -.395E-02 0.904E+01 -.233E+02 -.287E+03 -.965E+01 0.247E+02 0.282E+03 0.763E+00 -.104E+01 0.449E+01 0.127E-03 0.230E-03 -.187E-01 0.104E+02 0.147E+02 0.993E+03 -.113E+02 -.162E+02 -.999E+03 0.641E+00 0.203E+01 0.601E+01 0.240E-03 0.230E-02 -.175E-01 0.904E+01 -.233E+02 -.287E+03 -.965E+01 0.247E+02 0.282E+03 0.763E+00 -.104E+01 0.449E+01 0.133E-03 0.286E-03 -.187E-01 0.104E+02 0.147E+02 0.993E+03 -.113E+02 -.162E+02 -.999E+03 0.641E+00 0.203E+01 0.601E+01 0.744E-04 0.162E-02 -.155E-01 -.181E+03 0.106E+03 -.274E+03 0.214E+03 -.127E+03 0.272E+03 -.336E+02 0.207E+02 0.311E+01 0.562E-03 0.547E-03 -.184E-01 0.198E+03 -.177E+03 0.110E+04 -.227E+03 0.209E+03 -.112E+04 0.287E+02 -.321E+02 0.142E+02 0.696E-02 -.765E-02 -.636E-02 -.181E+03 0.106E+03 -.274E+03 0.214E+03 -.127E+03 0.272E+03 -.336E+02 0.207E+02 0.311E+01 0.573E-03 0.498E-03 -.184E-01 0.198E+03 -.177E+03 0.110E+04 -.227E+03 0.209E+03 -.112E+04 0.287E+02 -.321E+02 0.142E+02 0.775E-02 -.754E-02 -.680E-02 0.119E+02 -.989E+02 -.781E+03 -.144E+02 0.114E+03 0.815E+03 0.253E+01 -.151E+02 -.334E+02 -.179E-03 0.928E-03 -.201E-01 -.199E+01 0.207E+03 0.129E+04 0.274E+01 -.242E+03 -.133E+04 -.804E+00 0.353E+02 0.407E+02 0.984E-03 0.773E-02 0.466E-02 0.119E+02 -.989E+02 -.781E+03 -.144E+02 0.114E+03 0.815E+03 0.253E+01 -.151E+02 -.334E+02 -.159E-03 0.966E-03 -.201E-01 -.199E+01 0.207E+03 0.129E+04 0.274E+01 -.242E+03 -.133E+04 -.804E+00 0.353E+02 0.407E+02 0.529E-03 0.732E-02 0.553E-02 -.120E+02 -.164E+03 0.144E+03 0.147E+02 0.194E+03 -.183E+03 -.284E+01 -.298E+02 0.390E+02 0.143E-02 -.104E-02 -.198E-01 0.619E+02 0.123E+03 0.538E+03 -.694E+02 -.138E+03 -.507E+03 0.756E+01 0.154E+02 -.305E+02 0.233E-02 0.544E-02 -.257E-01 -.120E+02 -.164E+03 0.144E+03 0.147E+02 0.194E+03 -.183E+03 -.284E+01 -.298E+02 0.390E+02 0.140E-02 -.980E-03 -.199E-01 0.619E+02 0.123E+03 0.538E+03 -.694E+02 -.138E+03 -.507E+03 0.756E+01 0.154E+02 -.305E+02 0.199E-02 0.492E-02 -.252E-01 0.187E+03 0.130E+03 -.247E+03 -.220E+03 -.157E+03 0.242E+03 0.333E+02 0.273E+02 0.541E+01 -.790E-03 0.753E-03 -.193E-01 -.259E+03 -.834E+02 0.996E+03 0.297E+03 0.100E+03 -.999E+03 -.369E+02 -.169E+02 0.244E+01 -.891E-02 -.371E-02 -.104E-01 0.187E+03 0.130E+03 -.247E+03 -.220E+03 -.157E+03 0.242E+03 0.333E+02 0.273E+02 0.541E+01 -.761E-03 0.801E-03 -.194E-01 -.259E+03 -.834E+02 0.996E+03 0.297E+03 0.100E+03 -.999E+03 -.369E+02 -.169E+02 0.244E+01 -.854E-02 -.370E-02 -.106E-01 -.218E+02 -.267E+02 0.221E+03 0.702E+01 0.359E+02 -.257E+03 0.147E+02 -.933E+01 0.371E+02 0.136E-02 0.853E-03 -.183E-01 0.304E+02 0.308E+02 0.575E+03 -.231E+02 -.426E+02 -.547E+03 -.715E+01 0.117E+02 -.283E+02 0.247E-02 0.680E-03 -.206E-01 -.218E+02 -.267E+02 0.221E+03 0.702E+01 0.359E+02 -.257E+03 0.147E+02 -.933E+01 0.371E+02 0.138E-02 0.612E-03 -.185E-01 0.304E+02 0.308E+02 0.575E+03 -.231E+02 -.426E+02 -.547E+03 -.715E+01 0.117E+02 -.283E+02 0.342E-02 0.274E-03 -.207E-01 -.351E+02 0.446E+02 0.642E+02 0.712E+02 -.615E+02 -.682E+02 -.361E+02 0.171E+02 0.406E+01 -.291E-03 0.153E-02 -.188E-01 0.435E+02 -.586E+02 0.770E+03 -.694E+02 0.694E+02 -.761E+03 0.260E+02 -.108E+02 -.918E+01 0.184E-02 -.468E-02 -.151E-01 -.351E+02 0.446E+02 0.642E+02 0.712E+02 -.615E+02 -.682E+02 -.361E+02 0.171E+02 0.406E+01 -.307E-03 0.155E-02 -.187E-01 0.435E+02 -.586E+02 0.770E+03 -.694E+02 0.694E+02 -.761E+03 0.260E+02 -.108E+02 -.918E+01 0.201E-02 -.335E-02 -.152E-01 0.443E+02 -.165E+02 0.202E+03 -.605E+02 0.346E+02 -.172E+03 0.162E+02 -.183E+02 -.293E+02 -.794E-03 -.218E-02 -.198E-01 -.355E+02 -.521E+01 0.502E+03 0.202E+02 -.959E+01 -.476E+03 0.152E+02 0.149E+02 -.257E+02 -.297E-02 0.111E-02 -.180E-01 0.443E+02 -.165E+02 0.202E+03 -.605E+02 0.346E+02 -.172E+03 0.162E+02 -.183E+02 -.293E+02 -.735E-03 -.198E-02 -.203E-01 -.355E+02 -.521E+01 0.502E+03 0.202E+02 -.959E+01 -.476E+03 0.152E+02 0.149E+02 -.257E+02 -.252E-02 0.621E-03 -.181E-01 0.112E+02 0.127E+02 -.751E+03 -.240E+02 -.120E+02 0.777E+03 0.131E+02 -.893E+00 -.259E+02 0.409E-03 -.909E-03 -.157E-01 -.259E+02 -.894E+01 -.106E+04 0.664E+01 0.418E+02 0.108E+04 0.193E+02 -.332E+02 -.143E+02 -.368E-02 0.183E-02 -.735E-02 0.112E+02 0.127E+02 -.751E+03 -.240E+02 -.120E+02 0.777E+03 0.131E+02 -.893E+00 -.259E+02 0.418E-03 -.892E-03 -.157E-01 -.259E+02 -.894E+01 -.106E+04 0.664E+01 0.418E+02 0.108E+04 0.193E+02 -.332E+02 -.143E+02 -.369E-02 0.184E-02 -.735E-02 0.453E+01 -.217E+02 -.801E+03 0.820E+01 0.210E+02 0.832E+03 -.128E+02 0.559E+00 -.305E+02 -.275E-03 -.176E-02 -.158E-01 -.207E+02 0.197E+01 -.102E+04 0.550E+02 0.112E+02 0.103E+04 -.343E+02 -.131E+02 -.454E+01 0.377E-02 -.182E-02 -.105E-01 0.453E+01 -.217E+02 -.801E+03 0.820E+01 0.210E+02 0.832E+03 -.128E+02 0.559E+00 -.305E+02 -.264E-03 -.178E-02 -.158E-01 -.207E+02 0.197E+01 -.102E+04 0.550E+02 0.112E+02 0.103E+04 -.343E+02 -.131E+02 -.454E+01 0.377E-02 -.185E-02 -.105E-01 0.166E+02 -.660E+02 -.106E+04 -.190E+02 0.928E+02 0.103E+04 0.247E+01 -.271E+02 0.345E+02 0.244E-02 0.150E-02 -.364E-02 -.729E+01 0.453E+01 -.486E+03 0.886E+01 -.140E+00 0.515E+03 -.140E+01 -.438E+01 -.288E+02 0.239E-06 -.144E-02 -.173E-01 0.166E+02 -.660E+02 -.106E+04 -.190E+02 0.928E+02 0.103E+04 0.247E+01 -.271E+02 0.345E+02 0.244E-02 0.149E-02 -.364E-02 -.729E+01 0.453E+01 -.486E+03 0.886E+01 -.140E+00 0.515E+03 -.140E+01 -.438E+01 -.288E+02 0.827E-05 -.147E-02 -.173E-01 0.194E+01 -.289E+02 -.452E+02 -.358E+01 0.329E+02 0.519E+02 0.162E+01 -.409E+01 -.680E+01 0.372E-04 0.155E-03 -.290E-02 0.232E+00 0.145E+02 0.178E+03 0.189E+01 -.174E+02 -.184E+03 -.222E+01 0.278E+01 0.542E+01 0.107E-02 -.581E-03 -.337E-02 0.194E+01 -.289E+02 -.452E+02 -.358E+01 0.329E+02 0.519E+02 0.162E+01 -.409E+01 -.680E+01 0.431E-04 0.132E-03 -.290E-02 0.232E+00 0.145E+02 0.178E+03 0.189E+01 -.174E+02 -.184E+03 -.222E+01 0.278E+01 0.542E+01 0.132E-02 -.717E-03 -.354E-02 -.530E+02 0.364E+02 0.171E+02 0.591E+02 -.418E+02 -.156E+02 -.608E+01 0.539E+01 -.149E+01 0.169E-03 -.127E-04 -.294E-02 0.427E+02 -.226E+02 0.123E+03 -.480E+02 0.276E+02 -.125E+03 0.534E+01 -.486E+01 0.171E+01 0.754E-04 0.466E-03 -.328E-02 -.530E+02 0.364E+02 0.171E+02 0.591E+02 -.418E+02 -.156E+02 -.608E+01 0.539E+01 -.149E+01 0.164E-03 -.225E-04 -.297E-02 0.427E+02 -.226E+02 0.123E+03 -.480E+02 0.276E+02 -.125E+03 0.534E+01 -.486E+01 0.171E+01 0.110E-03 0.387E-03 -.321E-02 0.564E+02 0.297E+02 0.294E+02 -.636E+02 -.333E+02 -.304E+02 0.724E+01 0.368E+01 0.949E+00 -.169E-03 0.349E-04 -.290E-02 -.355E+02 -.252E+02 0.124E+03 0.417E+02 0.291E+02 -.124E+03 -.612E+01 -.381E+01 -.536E-01 0.248E-03 -.620E-04 -.281E-02 0.564E+02 0.297E+02 0.294E+02 -.636E+02 -.333E+02 -.304E+02 0.724E+01 0.368E+01 0.949E+00 -.171E-03 0.320E-04 -.288E-02 -.355E+02 -.252E+02 0.124E+03 0.417E+02 0.291E+02 -.124E+03 -.612E+01 -.381E+01 -.536E-01 0.360E-03 0.107E-03 -.289E-02 0.187E+02 -.521E+02 -.170E+02 -.201E+02 0.591E+02 0.197E+02 0.144E+01 -.729E+01 -.281E+01 -.318E-04 0.466E-04 -.297E-02 -.169E+02 0.288E+02 0.185E+03 0.180E+02 -.352E+02 -.189E+03 -.115E+01 0.622E+01 0.433E+01 -.375E-03 -.165E-02 -.230E-02 0.187E+02 -.521E+02 -.170E+02 -.201E+02 0.591E+02 0.197E+02 0.144E+01 -.729E+01 -.281E+01 -.308E-04 0.638E-04 -.297E-02 -.169E+02 0.288E+02 0.185E+03 0.180E+02 -.352E+02 -.189E+03 -.115E+01 0.622E+01 0.433E+01 -.278E-03 -.145E-02 -.235E-02 -.630E+02 0.135E+01 0.688E+02 0.703E+02 -.210E+01 -.708E+02 -.738E+01 0.827E+00 0.222E+01 0.495E-04 -.143E-03 -.337E-02 0.441E+00 -.281E+01 0.164E+03 -.357E+01 0.344E+01 -.169E+03 0.310E+01 -.614E+00 0.531E+01 -.145E-02 0.343E-03 -.371E-02 -.630E+02 0.135E+01 0.688E+02 0.703E+02 -.210E+01 -.708E+02 -.738E+01 0.827E+00 0.222E+01 0.359E-04 -.101E-03 -.347E-02 0.441E+00 -.281E+01 0.164E+03 -.357E+01 0.344E+01 -.169E+03 0.310E+01 -.614E+00 0.531E+01 -.125E-02 0.217E-03 -.353E-02 0.350E+02 0.397E+02 0.836E+02 -.381E+02 -.444E+02 -.878E+02 0.312E+01 0.481E+01 0.411E+01 0.741E-04 -.577E-04 -.363E-02 -.621E+02 -.385E+02 0.103E+03 0.689E+02 0.426E+02 -.104E+03 -.696E+01 -.402E+01 0.874E+00 -.148E-03 0.635E-04 -.284E-02 0.350E+02 0.397E+02 0.836E+02 -.381E+02 -.444E+02 -.878E+02 0.312E+01 0.481E+01 0.411E+01 0.120E-03 0.445E-04 -.369E-02 -.621E+02 -.385E+02 0.103E+03 0.689E+02 0.426E+02 -.104E+03 -.696E+01 -.402E+01 0.874E+00 -.931E-04 0.152E-04 -.284E-02 0.754E+01 -.173E+02 -.564E+02 -.880E+01 0.213E+02 0.517E+02 0.120E+01 -.404E+01 0.469E+01 0.121E-03 -.610E-04 -.279E-02 0.238E+02 0.769E+02 -.180E+03 -.262E+02 -.840E+02 0.180E+03 0.265E+01 0.750E+01 -.309E+00 -.483E-03 -.292E-03 -.737E-03 0.754E+01 -.173E+02 -.564E+02 -.880E+01 0.213E+02 0.517E+02 0.120E+01 -.404E+01 0.469E+01 0.120E-03 -.583E-04 -.280E-02 0.238E+02 0.769E+02 -.180E+03 -.262E+02 -.840E+02 0.180E+03 0.265E+01 0.750E+01 -.309E+00 -.483E-03 -.290E-03 -.736E-03 -.382E+02 0.197E+02 -.922E+02 0.431E+02 -.232E+02 0.903E+02 -.508E+01 0.368E+01 0.200E+01 -.100E-03 0.967E-04 -.272E-02 -.764E+02 0.222E+01 -.149E+03 0.837E+02 -.252E+01 0.146E+03 -.759E+01 0.343E+00 0.262E+01 0.128E-03 0.835E-04 -.128E-02 -.382E+02 0.197E+02 -.922E+02 0.431E+02 -.232E+02 0.903E+02 -.508E+01 0.368E+01 0.200E+01 -.991E-04 0.101E-03 -.272E-02 -.764E+02 0.222E+01 -.149E+03 0.837E+02 -.252E+01 0.146E+03 -.759E+01 0.343E+00 0.262E+01 0.127E-03 0.857E-04 -.128E-02 0.381E+02 0.180E+02 -.110E+03 -.432E+02 -.215E+02 0.108E+03 0.522E+01 0.372E+01 0.173E+01 0.870E-04 0.712E-04 -.273E-02 0.714E+02 -.184E+02 -.213E+03 -.785E+02 0.201E+02 0.217E+03 0.715E+01 -.160E+01 -.370E+01 -.322E-03 -.840E-04 -.426E-03 0.381E+02 0.180E+02 -.110E+03 -.432E+02 -.215E+02 0.108E+03 0.522E+01 0.372E+01 0.173E+01 0.854E-04 0.663E-04 -.272E-02 0.714E+02 -.184E+02 -.213E+03 -.785E+02 0.201E+02 0.217E+03 0.715E+01 -.160E+01 -.370E+01 -.320E-03 -.872E-04 -.425E-03 -.127E+01 -.373E+02 -.573E+02 0.230E+01 0.425E+02 0.516E+02 -.920E+00 -.521E+01 0.564E+01 -.113E-03 0.229E-04 -.288E-02 0.181E+01 0.491E+02 -.123E+03 -.317E+01 -.551E+02 0.119E+03 0.125E+01 0.589E+01 0.415E+01 0.212E-03 -.276E-03 -.203E-02 -.127E+01 -.373E+02 -.573E+02 0.230E+01 0.425E+02 0.516E+02 -.920E+00 -.521E+01 0.564E+01 -.112E-03 0.216E-04 -.287E-02 0.181E+01 0.491E+02 -.123E+03 -.317E+01 -.551E+02 0.119E+03 0.125E+01 0.589E+01 0.415E+01 0.212E-03 -.278E-03 -.202E-02 0.662E+02 0.214E+02 -.228E+03 -.723E+02 -.237E+02 0.233E+03 0.615E+01 0.247E+01 -.463E+01 -.525E-03 -.223E-03 0.123E-02 0.372E+02 0.707E+01 -.148E+02 -.439E+02 -.805E+01 0.103E+02 0.654E+01 0.102E+01 0.441E+01 0.767E-04 -.904E-04 -.281E-02 0.662E+02 0.214E+02 -.228E+03 -.723E+02 -.237E+02 0.233E+03 0.615E+01 0.247E+01 -.463E+01 -.526E-03 -.225E-03 0.123E-02 0.372E+02 0.707E+01 -.148E+02 -.439E+02 -.805E+01 0.103E+02 0.654E+01 0.102E+01 0.441E+01 0.802E-04 -.990E-04 -.281E-02 -.678E+02 0.166E+02 -.222E+03 0.745E+02 -.191E+02 0.225E+03 -.680E+01 0.255E+01 -.361E+01 0.807E-03 -.113E-03 0.874E-03 -.332E+02 0.835E+01 -.161E+02 0.393E+02 -.969E+01 0.118E+02 -.612E+01 0.130E+01 0.429E+01 -.913E-04 -.816E-04 -.284E-02 -.678E+02 0.166E+02 -.222E+03 0.745E+02 -.191E+02 0.225E+03 -.680E+01 0.255E+01 -.361E+01 0.808E-03 -.111E-03 0.873E-03 -.332E+02 0.835E+01 -.161E+02 0.393E+02 -.969E+01 0.118E+02 -.612E+01 0.130E+01 0.429E+01 -.904E-04 -.738E-04 -.284E-02 ----------------------------------------------------------------------------------------------- -.193E+02 0.101E+03 0.704E+02 -.270E-12 0.606E-12 0.254E-11 0.192E+02 -.101E+03 -.696E+02 0.156E-01 -.592E-02 -.796E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10842 -0.09444 15.17381 -0.123391 0.003069 0.145292 3.49681 4.85586 15.17381 -0.123391 0.003069 0.145292 6.78244 9.11499 21.13661 0.002588 0.102437 -0.080054 3.17721 4.16469 21.13661 0.002588 0.102437 -0.080054 3.16768 8.07535 18.64758 0.157985 0.270760 -0.573921 3.88444 1.77940 12.51100 -0.258640 0.543171 -0.014213 6.77291 3.12505 18.64758 0.157985 0.270760 -0.573921 0.27920 6.72970 12.51100 -0.258640 0.543171 -0.014213 0.80496 2.27823 18.69447 0.137282 0.026702 0.248204 6.50146 7.82216 12.30194 0.106789 -0.226460 0.084348 4.41019 7.22853 18.69447 0.137282 0.026702 0.248204 2.89623 2.87187 12.30194 0.106789 -0.226460 0.084348 3.07451 8.83644 19.97337 0.012591 -0.154574 0.103337 3.90198 0.81456 11.44232 -0.047828 -0.319962 -0.148344 6.67975 3.88614 19.97337 0.012591 -0.154574 0.103337 0.29674 5.76486 11.44232 -0.047828 -0.319962 -0.148344 3.25402 8.99233 17.51688 -0.093985 -0.157929 0.430670 3.54837 1.09644 13.86240 0.040046 -0.175170 0.198918 6.85926 4.04204 17.51688 -0.093985 -0.157929 0.430670 -0.05687 6.04673 13.86240 0.040046 -0.175170 0.198918 2.00075 7.15772 18.58643 -0.228175 0.020107 0.226566 5.23775 2.40409 12.72228 0.286194 0.098085 -0.014545 5.60598 2.20742 18.58643 -0.228175 0.020107 0.226566 1.63252 7.35439 12.72228 0.286194 0.098085 -0.014545 1.43653 0.86202 16.35091 -0.046661 -0.098094 0.099569 5.38334 9.00626 14.30314 0.133228 -0.061530 0.053268 5.04176 5.81232 16.35091 -0.046661 -0.098094 0.099569 1.77811 4.05597 14.30314 0.133228 -0.061530 0.053268 2.30757 4.91564 16.97741 -0.046626 0.154029 0.085773 4.84450 4.82311 13.75661 0.077361 0.016776 -0.152379 5.91280 -0.03465 16.97741 -0.046626 0.154029 0.085773 1.23927 9.77340 13.75661 0.077361 0.016776 -0.152379 0.59117 7.84480 15.74773 -0.000844 -0.121579 -0.079614 6.70871 1.94030 14.76067 -0.094335 0.050359 -0.064138 4.19641 2.89450 15.74773 -0.000844 -0.121579 -0.079614 3.10348 6.89059 14.76067 -0.094335 0.050359 -0.064138 1.06725 0.50887 20.50570 0.258747 -0.174507 0.134057 1.11005 8.06932 22.42029 0.067964 -0.375109 -0.304318 4.67249 5.45916 20.50570 0.258747 -0.174507 0.134057 4.71528 3.11902 22.42029 0.067964 -0.375109 -0.304318 1.53336 5.31780 20.67505 -0.075495 -0.139355 0.001623 1.96780 2.62301 21.99578 -0.005807 0.073673 0.079740 5.13859 0.36751 20.67505 -0.075495 -0.139355 0.001623 5.57304 7.57330 21.99578 -0.005807 0.073673 0.079740 3.12742 5.34491 23.05430 0.060213 -0.256789 0.087693 3.26316 3.02216 19.47924 0.158784 0.026131 0.171249 6.73265 0.39462 23.05430 0.060213 -0.256789 0.087693 6.86840 7.97246 19.47924 0.158784 0.026131 0.171249 1.25410 1.33700 17.18801 -0.040068 -0.037600 -0.169606 5.73531 8.57507 13.44273 -0.078967 -0.095479 -0.003301 4.85934 6.28729 17.18801 -0.040068 -0.037600 -0.169606 2.13007 3.62477 13.44273 -0.078967 -0.095479 -0.003301 2.15430 0.22990 16.55306 0.027800 -0.001034 0.045719 4.67141 9.66390 14.05875 0.024278 0.132382 -0.068282 5.75954 5.18019 16.55306 0.027800 -0.001034 0.045719 1.06618 4.71360 14.05875 0.024278 0.132382 -0.068282 1.42919 4.49237 16.87120 0.048093 0.045677 -0.099017 5.70080 5.33984 13.76287 0.093676 0.104767 0.002788 5.03442 9.44267 16.87120 0.048093 0.045677 -0.099017 2.09557 0.38954 13.76287 0.093676 0.104767 0.002788 2.10978 5.81695 17.32735 0.040932 -0.243696 -0.138464 5.00698 4.01489 13.20674 -0.038417 -0.135968 -0.162698 5.71502 0.86665 17.32735 0.040932 -0.243696 -0.138464 1.40175 8.96518 13.20674 -0.038417 -0.135968 -0.162698 1.53383 7.73547 15.45445 -0.110595 0.114574 0.222148 6.19321 2.05632 13.87386 -0.038186 -0.014521 -0.007166 5.13907 2.78517 15.45445 -0.110595 0.114574 0.222148 2.58797 7.00662 13.87386 -0.038186 -0.014521 -0.007166 0.15839 7.15620 15.14557 -0.017234 0.060813 -0.017905 0.34289 2.43096 14.64187 -0.082970 0.045529 0.007744 3.76363 2.20591 15.14557 -0.017234 0.060813 -0.017905 3.94813 7.38126 14.64187 -0.082970 0.045529 0.007744 0.88151 1.16447 19.73961 -0.070831 -0.031943 -0.037184 0.79980 7.13144 22.45260 0.171431 0.360487 -0.049113 4.48675 6.11477 19.73961 -0.070831 -0.031943 -0.037184 4.40503 2.18115 22.45260 0.171431 0.360487 -0.049113 1.85197 9.83827 20.18600 -0.148863 0.104809 0.142152 2.03905 8.00732 22.09817 -0.305733 0.054742 -0.138129 5.45721 4.88797 20.18600 -0.148863 0.104809 0.142152 5.64428 3.05702 22.09817 -0.305733 0.054742 -0.138129 0.73517 4.75046 20.39231 0.143074 0.176623 -0.024794 1.11185 2.80715 22.42707 0.067645 0.033396 0.032862 4.34041 -0.19983 20.39231 0.143074 0.176623 -0.024794 4.71708 7.75744 22.42707 0.067645 0.033396 0.032862 1.64637 5.97963 19.94382 0.125960 0.059864 -0.083469 1.77509 1.81749 21.42905 -0.083296 -0.064522 -0.087561 5.25161 1.02933 19.94382 0.125960 0.059864 -0.083469 5.38032 6.76778 21.42905 -0.083296 -0.064522 -0.087561 2.39556 5.03036 23.62752 0.063087 0.147092 -0.051272 2.45662 2.89288 18.92764 -0.135331 0.050332 -0.029338 6.00080 0.08007 23.62752 0.063087 0.147092 -0.051272 6.06185 7.84318 18.92764 -0.135331 0.050332 -0.029338 0.33244 0.07633 23.51119 -0.106897 0.042226 -0.054833 0.45912 7.80351 18.91316 -0.026573 -0.032790 0.049938 3.93767 5.02663 23.51119 -0.106897 0.042226 -0.054833 4.06435 2.85321 18.91316 -0.026573 -0.032790 0.049938 ----------------------------------------------------------------------------------- total drift: -0.002308 0.000360 0.004510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3222024135 eV energy without entropy= -503.2916372144 energy(sigma->0) = -503.30691981 d Force = 0.2271840E-01[ 0.121E-02, 0.442E-01] d Energy = 0.2278189E-01-0.635E-04 d Force = 0.3067714E+02[ 0.310E+02, 0.303E+02] d Ewald = 0.3067831E+02-0.118E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2760860E-01 (-0.1758933E+01) number of electron 320.0000003 magnetization augmentation part 24.2532745 magnetization free energy = -0.498280172967E+03 energy without entropy= -0.498252086545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3213546E-01 (-0.3583825E-01) number of electron 320.0000003 magnetization augmentation part 24.2515441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 1.0322 free energy = -0.498312308431E+03 energy without entropy= -0.498281391691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6224774E-03 (-0.6757770E-03) number of electron 320.0000003 magnetization augmentation part 24.2697359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 1.1710 0.7845 free energy = -0.498311685954E+03 energy without entropy= -0.498290277655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2309489E-02 (-0.5367342E-03) number of electron 320.0000003 magnetization augmentation part 24.1983837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.3786 0.9834 0.1726 free energy = -0.498313995443E+03 energy without entropy= -0.498267346503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1965793E-02 (-0.6560071E-03) number of electron 320.0000003 magnetization augmentation part 24.2668392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.2992 0.8923 0.8923 0.1561 free energy = -0.498312029650E+03 energy without entropy= -0.498291007428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9060046E-03 (-0.5635420E-03) number of electron 320.0000003 magnetization augmentation part 24.2644677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 2.2788 0.9315 0.9315 0.1493 0.1255 free energy = -0.498311123646E+03 energy without entropy= -0.498289659092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7779981E-03 (-0.2904709E-03) number of electron 320.0000003 magnetization augmentation part 24.2641679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 2.2906 0.9821 0.9821 0.6345 0.1601 0.1160 free energy = -0.498310345648E+03 energy without entropy= -0.498288219733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9062384E-03 (-0.1879666E-04) number of electron 320.0000003 magnetization augmentation part 24.2606380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 2.4648 1.1038 1.1038 0.9811 0.9811 0.1587 0.1159 free energy = -0.498309439409E+03 energy without entropy= -0.498285269887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4659965E-03 (-0.1005281E-04) number of electron 320.0000003 magnetization augmentation part 24.2521019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0381 2.6672 1.4687 1.0734 1.0734 1.0675 0.6799 0.1587 0.1159 free energy = -0.498308973413E+03 energy without entropy= -0.498280561581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2956458E-04 (-0.6652449E-05) number of electron 320.0000003 magnetization augmentation part 24.2494599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 2.7160 1.5497 1.0718 1.0718 1.0414 0.5204 0.5204 0.1587 0.1159 free energy = -0.498309002977E+03 energy without entropy= -0.498279135413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2064804E-04 (-0.5725562E-06) number of electron 320.0000003 magnetization augmentation part 24.2514503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 2.6487 2.2270 1.4000 1.4000 0.9185 0.9185 0.8977 0.8402 0.1587 0.1159 free energy = -0.498308982329E+03 energy without entropy= -0.498280008417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7577750E-05 (-0.1065886E-05) number of electron 320.0000003 magnetization augmentation part 24.2514503 magnetization free energy = -0.498308989907E+03 energy without entropy= -0.498280831483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4454 2 -41.4453 3 -44.8965 4 -44.8965 5 -99.8342 6 -96.0876 7 -99.8342 8 -96.0876 9 -79.6609 10 -75.8061 11 -79.6609 12 -75.8061 13 -79.7306 14 -75.5169 15 -79.7306 16 -75.5169 17 -79.1474 18 -76.1748 19 -79.1474 20 -76.1747 21 -79.5223 22 -76.0424 23 -79.5223 24 -76.0424 25 -78.2840 26 -77.0107 27 -78.2840 28 -77.0107 29 -78.5821 30 -76.4687 31 -78.5821 32 -76.4687 33 -77.3823 34 -77.4250 35 -77.3823 36 -77.4250 37 -80.4126 38 -81.5237 39 -80.4126 40 -81.5237 41 -80.2792 42 -81.2491 43 -80.2792 44 -81.2491 45 -81.7538 46 -79.9449 47 -81.7538 48 -79.9449 49 -42.2110 50 -39.6501 51 -42.2110 52 -39.6501 53 -42.0508 54 -40.2218 55 -42.0508 56 -40.2218 57 -42.2812 58 -39.6693 59 -42.2812 60 -39.6693 61 -42.2633 62 -39.7970 63 -42.2633 64 -39.7971 65 -41.0032 66 -39.9442 67 -41.0031 68 -39.9442 69 -40.3498 70 -41.1047 71 -40.3497 72 -41.1047 73 -43.2062 74 -45.0885 75 -43.2062 76 -45.0885 77 -43.3496 78 -45.1023 79 -43.3496 80 -45.1023 81 -43.1989 82 -45.2370 83 -43.1989 84 -45.2370 85 -43.5993 86 -44.1609 87 -43.5993 88 -44.1609 89 -45.5262 90 -43.3215 91 -45.5262 92 -43.3215 93 -45.3650 94 -43.1226 95 -45.3650 96 -43.1226 E-fermi : -1.9579 XC(G=0): -4.3603 alpha+bet : -3.1374 Fermi energy: -1.9578746276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2338 2.00000 2 -28.2177 2.00000 3 -26.4471 2.00000 4 -26.4185 2.00000 5 -26.1120 2.00000 6 -26.0923 2.00000 7 -25.8802 2.00000 8 -25.8709 2.00000 9 -25.0860 2.00000 10 -24.9661 2.00000 11 -24.8478 2.00000 12 -24.8459 2.00000 13 -24.5634 2.00000 14 -24.5526 2.00000 15 -24.5189 2.00000 16 -24.5020 2.00000 17 -24.1337 2.00000 18 -24.1169 2.00000 19 -24.0452 2.00000 20 -24.0250 2.00000 21 -23.9016 2.00000 22 -23.8121 2.00000 23 -23.2817 2.00000 24 -23.2494 2.00000 25 -23.0324 2.00000 26 -23.0160 2.00000 27 -22.1756 2.00000 28 -22.1549 2.00000 29 -21.8708 2.00000 30 -21.8619 2.00000 31 -21.5663 2.00000 32 -21.4892 2.00000 33 -21.2345 2.00000 34 -21.1359 2.00000 35 -20.4115 2.00000 36 -20.3965 2.00000 37 -20.3255 2.00000 38 -20.2927 2.00000 39 -20.2348 2.00000 40 -20.0986 2.00000 41 -14.6266 2.00000 42 -14.1698 2.00000 43 -14.1635 2.00000 44 -14.1281 2.00000 45 -13.8978 2.00000 46 -13.8934 2.00000 47 -13.5775 2.00000 48 -13.5568 2.00000 49 -13.3332 2.00000 50 -13.0613 2.00000 51 -13.0129 2.00000 52 -12.7156 2.00000 53 -12.5111 2.00000 54 -12.3818 2.00000 55 -11.8662 2.00000 56 -11.7367 2.00000 57 -11.6027 2.00000 58 -11.4592 2.00000 59 -11.3630 2.00000 60 -11.3200 2.00000 61 -11.2484 2.00000 62 -11.2397 2.00000 63 -11.0826 2.00000 64 -10.9793 2.00000 65 -10.9377 2.00000 66 -10.8056 2.00000 67 -10.7667 2.00000 68 -10.6261 2.00000 69 -10.5487 2.00000 70 -10.5385 2.00000 71 -10.3799 2.00000 72 -10.3109 2.00000 73 -10.0619 2.00000 74 -10.0337 2.00000 75 -10.0142 2.00000 76 -9.9378 2.00000 77 -9.8278 2.00000 78 -9.7927 2.00000 79 -9.6483 2.00000 80 -9.5859 2.00000 81 -9.5559 2.00000 82 -9.5471 2.00000 83 -9.4235 2.00000 84 -9.3448 2.00000 85 -9.1179 2.00000 86 -8.7273 2.00000 87 -8.6826 2.00000 88 -8.6182 2.00000 89 -8.6067 2.00000 90 -8.5024 2.00000 91 -8.4610 2.00000 92 -8.4347 2.00000 93 -8.4211 2.00000 94 -8.2493 2.00000 95 -8.2290 2.00000 96 -8.1215 2.00000 97 -8.1105 2.00000 98 -8.0380 2.00000 99 -8.0071 2.00000 100 -7.9632 2.00000 101 -7.8774 2.00000 102 -7.8412 2.00000 103 -7.8138 2.00000 104 -7.7793 2.00000 105 -7.7466 2.00000 106 -7.6667 2.00000 107 -7.6321 2.00000 108 -7.5437 2.00000 109 -7.5339 2.00000 110 -7.4954 2.00000 111 -7.4418 2.00000 112 -7.3704 2.00000 113 -7.2967 2.00000 114 -7.1563 2.00000 115 -7.1277 2.00000 116 -6.9607 2.00000 117 -6.9178 2.00000 118 -6.7639 2.00000 119 -6.7518 2.00000 120 -6.7163 2.00000 121 -6.6525 2.00000 122 -6.6209 2.00000 123 -6.5106 2.00000 124 -6.4467 2.00000 125 -6.2949 2.00000 126 -6.0952 2.00000 127 -5.9696 2.00000 128 -5.9574 2.00000 129 -5.8209 2.00000 130 -5.7829 2.00000 131 -5.7808 2.00000 132 -5.7686 2.00000 133 -5.4759 2.00000 134 -5.3849 2.00000 135 -5.2208 2.00000 136 -5.2148 2.00000 137 -4.8840 2.00000 138 -4.8651 2.00000 139 -4.8530 2.00000 140 -4.6311 2.00000 141 -4.5351 2.00000 142 -4.4030 2.00000 143 -4.3982 2.00000 144 -4.3544 2.00000 145 -4.2170 2.00000 146 -4.1413 2.00000 147 -3.9949 2.00000 148 -3.9094 2.00000 149 -3.8512 2.00000 150 -3.8495 2.00000 151 -3.7695 2.00000 152 -3.7488 2.00000 153 -3.4171 2.00000 154 -3.3638 2.00000 155 -2.4700 2.00000 156 -2.3909 2.00000 157 -2.3022 2.00000 158 -2.2395 2.00000 159 -2.1722 2.00000 160 -2.0176 1.90883 161 -1.9840 1.54048 162 -1.0266 0.00000 163 -0.6205 0.00000 164 -0.1956 0.00000 165 0.5612 0.00000 166 0.7978 0.00000 167 0.8169 0.00000 168 1.1543 0.00000 169 1.4007 0.00000 170 1.5634 0.00000 171 1.8042 0.00000 172 1.9192 0.00000 173 2.1372 0.00000 174 2.2448 0.00000 175 2.3398 0.00000 176 2.3990 0.00000 177 2.6243 0.00000 178 2.7191 0.00000 179 2.7876 0.00000 180 2.7900 0.00000 181 2.8677 0.00000 182 3.0255 0.00000 183 3.0578 0.00000 184 3.1818 0.00000 185 3.2887 0.00000 186 3.4900 0.00000 187 3.5404 0.00000 188 3.6354 0.00000 189 3.7728 0.00000 190 3.8293 0.00000 191 3.8691 0.00000 192 3.8796 0.00000 193 4.0238 0.00000 194 4.0528 0.00000 195 4.1552 0.00000 196 4.1553 0.00000 197 4.2016 0.00000 198 4.2627 0.00000 199 4.2733 0.00000 200 4.3912 0.00000 201 4.5435 0.00000 202 4.5507 0.00000 203 4.5535 0.00000 204 4.6798 0.00000 205 4.7977 0.00000 206 4.8075 0.00000 207 4.9402 0.00000 208 4.9454 0.00000 209 5.1236 0.00000 210 5.1926 0.00000 211 5.3019 0.00000 212 5.3048 0.00000 213 5.3683 0.00000 214 5.4630 0.00000 215 5.4828 0.00000 216 5.5727 0.00000 217 5.5772 0.00000 218 5.6451 0.00000 219 5.6972 0.00000 220 5.7327 0.00000 221 5.7777 0.00000 222 5.8150 0.00000 223 5.8961 0.00000 224 5.9765 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2275 2.00000 2 -28.2195 2.00000 3 -26.4396 2.00000 4 -26.4252 2.00000 5 -26.1056 2.00000 6 -26.0957 2.00000 7 -25.8806 2.00000 8 -25.8759 2.00000 9 -25.0502 2.00000 10 -24.9879 2.00000 11 -24.8810 2.00000 12 -24.8730 2.00000 13 -24.6009 2.00000 14 -24.5877 2.00000 15 -24.5141 2.00000 16 -24.5056 2.00000 17 -24.1171 2.00000 18 -24.1096 2.00000 19 -24.0065 2.00000 20 -23.9993 2.00000 21 -23.8561 2.00000 22 -23.8047 2.00000 23 -23.2816 2.00000 24 -23.2654 2.00000 25 -23.0231 2.00000 26 -23.0144 2.00000 27 -22.1693 2.00000 28 -22.1583 2.00000 29 -21.8867 2.00000 30 -21.8812 2.00000 31 -21.5330 2.00000 32 -21.4922 2.00000 33 -21.2075 2.00000 34 -21.1616 2.00000 35 -20.4038 2.00000 36 -20.3912 2.00000 37 -20.3418 2.00000 38 -20.3165 2.00000 39 -20.1854 2.00000 40 -20.1217 2.00000 41 -14.6139 2.00000 42 -14.4258 2.00000 43 -14.1553 2.00000 44 -14.1372 2.00000 45 -13.8776 2.00000 46 -13.8715 2.00000 47 -13.6049 2.00000 48 -13.5918 2.00000 49 -13.2631 2.00000 50 -13.1343 2.00000 51 -12.8876 2.00000 52 -12.7826 2.00000 53 -12.6119 2.00000 54 -12.2821 2.00000 55 -11.8920 2.00000 56 -11.8421 2.00000 57 -11.4450 2.00000 58 -11.4350 2.00000 59 -11.3224 2.00000 60 -11.1997 2.00000 61 -11.1399 2.00000 62 -11.1241 2.00000 63 -10.9602 2.00000 64 -10.9570 2.00000 65 -10.8456 2.00000 66 -10.8361 2.00000 67 -10.8129 2.00000 68 -10.7242 2.00000 69 -10.5632 2.00000 70 -10.5454 2.00000 71 -10.4172 2.00000 72 -10.3951 2.00000 73 -10.0686 2.00000 74 -10.0174 2.00000 75 -9.9942 2.00000 76 -9.9052 2.00000 77 -9.8172 2.00000 78 -9.7709 2.00000 79 -9.7006 2.00000 80 -9.6145 2.00000 81 -9.5250 2.00000 82 -9.4733 2.00000 83 -9.4155 2.00000 84 -9.3507 2.00000 85 -9.0715 2.00000 86 -8.7894 2.00000 87 -8.7051 2.00000 88 -8.6248 2.00000 89 -8.6217 2.00000 90 -8.5215 2.00000 91 -8.4820 2.00000 92 -8.4289 2.00000 93 -8.3860 2.00000 94 -8.3265 2.00000 95 -8.1697 2.00000 96 -8.1571 2.00000 97 -8.0923 2.00000 98 -8.0852 2.00000 99 -8.0321 2.00000 100 -7.9915 2.00000 101 -7.9015 2.00000 102 -7.8752 2.00000 103 -7.8275 2.00000 104 -7.8042 2.00000 105 -7.7104 2.00000 106 -7.6619 2.00000 107 -7.6025 2.00000 108 -7.5759 2.00000 109 -7.5122 2.00000 110 -7.4653 2.00000 111 -7.4167 2.00000 112 -7.3996 2.00000 113 -7.3903 2.00000 114 -7.2582 2.00000 115 -7.0288 2.00000 116 -6.9879 2.00000 117 -6.8465 2.00000 118 -6.7849 2.00000 119 -6.7354 2.00000 120 -6.7097 2.00000 121 -6.6751 2.00000 122 -6.6664 2.00000 123 -6.4239 2.00000 124 -6.4004 2.00000 125 -6.2229 2.00000 126 -6.1376 2.00000 127 -6.0718 2.00000 128 -6.0375 2.00000 129 -5.8561 2.00000 130 -5.8494 2.00000 131 -5.7904 2.00000 132 -5.7707 2.00000 133 -5.4686 2.00000 134 -5.4097 2.00000 135 -5.1978 2.00000 136 -5.1928 2.00000 137 -4.9088 2.00000 138 -4.8839 2.00000 139 -4.8389 2.00000 140 -4.7553 2.00000 141 -4.4829 2.00000 142 -4.4327 2.00000 143 -4.3384 2.00000 144 -4.3107 2.00000 145 -4.2215 2.00000 146 -4.1873 2.00000 147 -3.9735 2.00000 148 -3.9388 2.00000 149 -3.8444 2.00000 150 -3.8363 2.00000 151 -3.7760 2.00000 152 -3.7637 2.00000 153 -3.4001 2.00000 154 -3.3716 2.00000 155 -2.4445 2.00000 156 -2.4062 2.00000 157 -2.2169 2.00000 158 -2.1845 2.00000 159 -2.0151 1.89430 160 -1.9978 1.74067 161 -1.9080 0.15866 162 -1.0341 0.00000 163 -0.5233 0.00000 164 -0.0909 0.00000 165 -0.0220 0.00000 166 0.5458 0.00000 167 0.6698 0.00000 168 1.1415 0.00000 169 1.3357 0.00000 170 1.6593 0.00000 171 1.9416 0.00000 172 1.9567 0.00000 173 2.2822 0.00000 174 2.3503 0.00000 175 2.5072 0.00000 176 2.5336 0.00000 177 2.5898 0.00000 178 2.7369 0.00000 179 2.8776 0.00000 180 2.9683 0.00000 181 3.0554 0.00000 182 3.1683 0.00000 183 3.1793 0.00000 184 3.2859 0.00000 185 3.3741 0.00000 186 3.4118 0.00000 187 3.4999 0.00000 188 3.5621 0.00000 189 3.5786 0.00000 190 3.6389 0.00000 191 3.8179 0.00000 192 3.8454 0.00000 193 3.9344 0.00000 194 3.9640 0.00000 195 4.0849 0.00000 196 4.1577 0.00000 197 4.1858 0.00000 198 4.3169 0.00000 199 4.4121 0.00000 200 4.4945 0.00000 201 4.5672 0.00000 202 4.6035 0.00000 203 4.7010 0.00000 204 4.7418 0.00000 205 4.8387 0.00000 206 4.8437 0.00000 207 4.9108 0.00000 208 4.9872 0.00000 209 5.0462 0.00000 210 5.1752 0.00000 211 5.1770 0.00000 212 5.2870 0.00000 213 5.2907 0.00000 214 5.3935 0.00000 215 5.4582 0.00000 216 5.5458 0.00000 217 5.5652 0.00000 218 5.6035 0.00000 219 5.6047 0.00000 220 5.7281 0.00000 221 5.7943 0.00000 222 5.8504 0.00000 223 5.8608 0.00000 224 5.9468 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2258 2.00000 2 -28.2258 2.00000 3 -26.4333 2.00000 4 -26.4333 2.00000 5 -26.1018 2.00000 6 -26.1018 2.00000 7 -25.8756 2.00000 8 -25.8756 2.00000 9 -25.0293 2.00000 10 -25.0293 2.00000 11 -24.8441 2.00000 12 -24.8441 2.00000 13 -24.5593 2.00000 14 -24.5593 2.00000 15 -24.5105 2.00000 16 -24.5105 2.00000 17 -24.1242 2.00000 18 -24.1242 2.00000 19 -24.0438 2.00000 20 -24.0438 2.00000 21 -23.8455 2.00000 22 -23.8455 2.00000 23 -23.2666 2.00000 24 -23.2666 2.00000 25 -23.0250 2.00000 26 -23.0250 2.00000 27 -22.1660 2.00000 28 -22.1660 2.00000 29 -21.8665 2.00000 30 -21.8664 2.00000 31 -21.5258 2.00000 32 -21.5258 2.00000 33 -21.1897 2.00000 34 -21.1897 2.00000 35 -20.4069 2.00000 36 -20.4068 2.00000 37 -20.3083 2.00000 38 -20.3082 2.00000 39 -20.1613 2.00000 40 -20.1613 2.00000 41 -14.4462 2.00000 42 -14.4462 2.00000 43 -14.1467 2.00000 44 -14.1467 2.00000 45 -13.8905 2.00000 46 -13.8905 2.00000 47 -13.5609 2.00000 48 -13.5609 2.00000 49 -13.0803 2.00000 50 -13.0803 2.00000 51 -12.8600 2.00000 52 -12.8600 2.00000 53 -12.6268 2.00000 54 -12.6268 2.00000 55 -11.6173 2.00000 56 -11.6173 2.00000 57 -11.5191 2.00000 58 -11.5191 2.00000 59 -11.4663 2.00000 60 -11.4663 2.00000 61 -11.2301 2.00000 62 -11.2301 2.00000 63 -10.9160 2.00000 64 -10.9160 2.00000 65 -10.8023 2.00000 66 -10.8023 2.00000 67 -10.7713 2.00000 68 -10.7713 2.00000 69 -10.6165 2.00000 70 -10.6165 2.00000 71 -10.4844 2.00000 72 -10.4844 2.00000 73 -10.0682 2.00000 74 -10.0682 2.00000 75 -9.8678 2.00000 76 -9.8678 2.00000 77 -9.7412 2.00000 78 -9.7412 2.00000 79 -9.6128 2.00000 80 -9.6128 2.00000 81 -9.5894 2.00000 82 -9.5894 2.00000 83 -9.4188 2.00000 84 -9.4188 2.00000 85 -8.9397 2.00000 86 -8.9397 2.00000 87 -8.6278 2.00000 88 -8.6278 2.00000 89 -8.5296 2.00000 90 -8.5296 2.00000 91 -8.4615 2.00000 92 -8.4615 2.00000 93 -8.3261 2.00000 94 -8.3261 2.00000 95 -8.1704 2.00000 96 -8.1704 2.00000 97 -8.0807 2.00000 98 -8.0807 2.00000 99 -7.9996 2.00000 100 -7.9996 2.00000 101 -7.8382 2.00000 102 -7.8382 2.00000 103 -7.7736 2.00000 104 -7.7736 2.00000 105 -7.6767 2.00000 106 -7.6767 2.00000 107 -7.5692 2.00000 108 -7.5692 2.00000 109 -7.5280 2.00000 110 -7.5280 2.00000 111 -7.4377 2.00000 112 -7.4377 2.00000 113 -7.2688 2.00000 114 -7.2688 2.00000 115 -7.0857 2.00000 116 -7.0857 2.00000 117 -6.8408 2.00000 118 -6.8408 2.00000 119 -6.7292 2.00000 120 -6.7292 2.00000 121 -6.6451 2.00000 122 -6.6451 2.00000 123 -6.4386 2.00000 124 -6.4386 2.00000 125 -6.1621 2.00000 126 -6.1621 2.00000 127 -5.9949 2.00000 128 -5.9949 2.00000 129 -5.8000 2.00000 130 -5.8000 2.00000 131 -5.7697 2.00000 132 -5.7697 2.00000 133 -5.4282 2.00000 134 -5.4282 2.00000 135 -5.2241 2.00000 136 -5.2241 2.00000 137 -4.8913 2.00000 138 -4.8913 2.00000 139 -4.6994 2.00000 140 -4.6994 2.00000 141 -4.4719 2.00000 142 -4.4718 2.00000 143 -4.3639 2.00000 144 -4.3639 2.00000 145 -4.2191 2.00000 146 -4.2191 2.00000 147 -3.9515 2.00000 148 -3.9514 2.00000 149 -3.8334 2.00000 150 -3.8333 2.00000 151 -3.7739 2.00000 152 -3.7739 2.00000 153 -3.3882 2.00000 154 -3.3882 2.00000 155 -2.4269 2.00000 156 -2.4269 2.00000 157 -2.2043 2.00000 158 -2.2043 2.00000 159 -2.0040 1.80823 160 -2.0040 1.80755 161 -1.8821 0.03210 162 -1.8821 0.03210 163 -0.0111 0.00000 164 -0.0111 0.00000 165 0.5833 0.00000 166 0.5833 0.00000 167 1.1048 0.00000 168 1.1048 0.00000 169 1.3044 0.00000 170 1.3044 0.00000 171 1.5545 0.00000 172 1.5545 0.00000 173 2.3439 0.00000 174 2.3439 0.00000 175 2.4199 0.00000 176 2.4199 0.00000 177 2.7190 0.00000 178 2.7190 0.00000 179 2.8324 0.00000 180 2.8324 0.00000 181 3.0412 0.00000 182 3.0412 0.00000 183 3.1208 0.00000 184 3.1208 0.00000 185 3.3399 0.00000 186 3.3399 0.00000 187 3.5875 0.00000 188 3.5875 0.00000 189 3.7953 0.00000 190 3.7954 0.00000 191 3.9004 0.00000 192 3.9004 0.00000 193 4.0558 0.00000 194 4.0558 0.00000 195 4.1586 0.00000 196 4.1586 0.00000 197 4.2698 0.00000 198 4.2698 0.00000 199 4.3392 0.00000 200 4.3392 0.00000 201 4.5907 0.00000 202 4.5911 0.00000 203 4.6888 0.00000 204 4.6890 0.00000 205 4.7606 0.00000 206 4.7607 0.00000 207 4.8827 0.00000 208 4.8827 0.00000 209 5.0839 0.00000 210 5.0840 0.00000 211 5.2651 0.00000 212 5.2651 0.00000 213 5.3070 0.00000 214 5.3071 0.00000 215 5.3956 0.00000 216 5.3957 0.00000 217 5.4917 0.00000 218 5.4919 0.00000 219 5.6928 0.00000 220 5.6929 0.00000 221 5.7589 0.00000 222 5.7591 0.00000 223 5.8274 0.00000 224 5.8274 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2251 2.00000 2 -28.2219 2.00000 3 -26.4370 2.00000 4 -26.4277 2.00000 5 -26.1107 2.00000 6 -26.0909 2.00000 7 -25.8810 2.00000 8 -25.8759 2.00000 9 -25.0619 2.00000 10 -24.9742 2.00000 11 -24.8992 2.00000 12 -24.8433 2.00000 13 -24.6093 2.00000 14 -24.5942 2.00000 15 -24.5104 2.00000 16 -24.5094 2.00000 17 -24.1227 2.00000 18 -24.1048 2.00000 19 -24.0253 2.00000 20 -23.9804 2.00000 21 -23.8478 2.00000 22 -23.8103 2.00000 23 -23.2803 2.00000 24 -23.2665 2.00000 25 -23.0263 2.00000 26 -23.0117 2.00000 27 -22.1676 2.00000 28 -22.1605 2.00000 29 -21.8941 2.00000 30 -21.8764 2.00000 31 -21.5224 2.00000 32 -21.4930 2.00000 33 -21.2228 2.00000 34 -21.1531 2.00000 35 -20.4047 2.00000 36 -20.3904 2.00000 37 -20.3374 2.00000 38 -20.3226 2.00000 39 -20.1850 2.00000 40 -20.1203 2.00000 41 -14.5990 2.00000 42 -14.4537 2.00000 43 -14.1606 2.00000 44 -14.1335 2.00000 45 -13.8824 2.00000 46 -13.8665 2.00000 47 -13.6127 2.00000 48 -13.5783 2.00000 49 -13.2055 2.00000 50 -13.0866 2.00000 51 -12.8925 2.00000 52 -12.8501 2.00000 53 -12.5946 2.00000 54 -12.4698 2.00000 55 -11.7018 2.00000 56 -11.6984 2.00000 57 -11.4868 2.00000 58 -11.4222 2.00000 59 -11.4201 2.00000 60 -11.3490 2.00000 61 -11.2103 2.00000 62 -11.0710 2.00000 63 -10.9487 2.00000 64 -10.9033 2.00000 65 -10.8501 2.00000 66 -10.7814 2.00000 67 -10.7611 2.00000 68 -10.7393 2.00000 69 -10.5864 2.00000 70 -10.5177 2.00000 71 -10.4737 2.00000 72 -10.4417 2.00000 73 -10.0336 2.00000 74 -9.9930 2.00000 75 -9.9803 2.00000 76 -9.9576 2.00000 77 -9.7443 2.00000 78 -9.7116 2.00000 79 -9.6901 2.00000 80 -9.5953 2.00000 81 -9.5751 2.00000 82 -9.5281 2.00000 83 -9.4111 2.00000 84 -9.3457 2.00000 85 -9.0605 2.00000 86 -8.9676 2.00000 87 -8.6627 2.00000 88 -8.6471 2.00000 89 -8.5457 2.00000 90 -8.5338 2.00000 91 -8.4542 2.00000 92 -8.4511 2.00000 93 -8.4169 2.00000 94 -8.2862 2.00000 95 -8.1975 2.00000 96 -8.1294 2.00000 97 -8.1163 2.00000 98 -8.0407 2.00000 99 -8.0163 2.00000 100 -8.0043 2.00000 101 -7.9265 2.00000 102 -7.9188 2.00000 103 -7.7677 2.00000 104 -7.7629 2.00000 105 -7.6451 2.00000 106 -7.5865 2.00000 107 -7.5638 2.00000 108 -7.5511 2.00000 109 -7.5031 2.00000 110 -7.5001 2.00000 111 -7.4832 2.00000 112 -7.4160 2.00000 113 -7.3382 2.00000 114 -7.3131 2.00000 115 -7.1834 2.00000 116 -7.0240 2.00000 117 -6.8400 2.00000 118 -6.7982 2.00000 119 -6.7697 2.00000 120 -6.7266 2.00000 121 -6.6719 2.00000 122 -6.5603 2.00000 123 -6.4512 2.00000 124 -6.3185 2.00000 125 -6.1941 2.00000 126 -6.1878 2.00000 127 -6.0846 2.00000 128 -6.0554 2.00000 129 -5.8540 2.00000 130 -5.8469 2.00000 131 -5.7934 2.00000 132 -5.7732 2.00000 133 -5.4825 2.00000 134 -5.3803 2.00000 135 -5.2072 2.00000 136 -5.1771 2.00000 137 -4.9051 2.00000 138 -4.8977 2.00000 139 -4.7848 2.00000 140 -4.7736 2.00000 141 -4.4727 2.00000 142 -4.4701 2.00000 143 -4.3285 2.00000 144 -4.3279 2.00000 145 -4.2188 2.00000 146 -4.1837 2.00000 147 -3.9639 2.00000 148 -3.9451 2.00000 149 -3.8618 2.00000 150 -3.8239 2.00000 151 -3.7824 2.00000 152 -3.7630 2.00000 153 -3.3981 2.00000 154 -3.3679 2.00000 155 -2.4510 2.00000 156 -2.4109 2.00000 157 -2.2088 2.00000 158 -2.1805 2.00000 159 -2.0131 1.88166 160 -1.9994 1.76007 161 -1.5640 0.00000 162 -1.5080 0.00000 163 -0.5570 0.00000 164 -0.4083 0.00000 165 0.3974 0.00000 166 0.5341 0.00000 167 1.1026 0.00000 168 1.1198 0.00000 169 1.5709 0.00000 170 1.6340 0.00000 171 1.7174 0.00000 172 1.7898 0.00000 173 2.2445 0.00000 174 2.2970 0.00000 175 2.5067 0.00000 176 2.5163 0.00000 177 2.6898 0.00000 178 2.6919 0.00000 179 2.7645 0.00000 180 2.8312 0.00000 181 3.0055 0.00000 182 3.0739 0.00000 183 3.2211 0.00000 184 3.3104 0.00000 185 3.3408 0.00000 186 3.4062 0.00000 187 3.4864 0.00000 188 3.5399 0.00000 189 3.6665 0.00000 190 3.6667 0.00000 191 3.7743 0.00000 192 3.9300 0.00000 193 3.9798 0.00000 194 3.9904 0.00000 195 4.1460 0.00000 196 4.1627 0.00000 197 4.2698 0.00000 198 4.3140 0.00000 199 4.4219 0.00000 200 4.4601 0.00000 201 4.5234 0.00000 202 4.6129 0.00000 203 4.6611 0.00000 204 4.7612 0.00000 205 4.8265 0.00000 206 4.9044 0.00000 207 4.9413 0.00000 208 4.9747 0.00000 209 5.0752 0.00000 210 5.1537 0.00000 211 5.1853 0.00000 212 5.2017 0.00000 213 5.3026 0.00000 214 5.3423 0.00000 215 5.3778 0.00000 216 5.4430 0.00000 217 5.5335 0.00000 218 5.6091 0.00000 219 5.6524 0.00000 220 5.6979 0.00000 221 5.7441 0.00000 222 5.7477 0.00000 223 5.8583 0.00000 224 5.8918 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.679 -0.000 0.002 -0.001 -0.000 0.007 -0.004 9.679 30.942 -0.001 0.012 -0.007 -0.001 0.026 -0.014 -0.000 -0.001 6.923 0.001 -0.000 10.354 0.001 -0.001 0.002 0.012 0.001 6.924 0.001 0.001 10.356 0.002 -0.001 -0.007 -0.000 0.001 6.922 -0.001 0.002 10.353 -0.000 -0.001 10.354 0.001 -0.001 14.569 0.002 -0.001 0.007 0.026 0.001 10.356 0.002 0.002 14.571 0.004 -0.004 -0.014 -0.001 0.002 10.353 -0.001 0.004 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.001 0.002 0.008 -0.000 0.000 0.009 -0.001 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.011 0.002 0.001 0.004 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.001 -0.002 0.001 0.001 -0.004 0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.001 -0.049 0.026 -0.000 0.006 -0.004 0.004 0.002 -0.007 -0.026 0.016 -0.042 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.097 -0.000 0.001 -0.010 -0.000 -0.000 0.003 -0.001 0.001 -0.002 -0.009 -0.049 0.002 -0.000 0.101 -0.015 0.000 -0.011 0.002 -0.003 0.001 -0.000 0.015 -0.011 0.026 -0.002 0.001 -0.015 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.006 -0.022 0.002 -0.000 0.000 -0.010 0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.002 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.003 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.007 0.003 0.008 0.012 0.002 -0.000 -0.001 0.001 -0.001 0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.007 0.000 0.001 -0.000 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.026 0.001 -0.002 0.015 -0.022 0.000 -0.002 0.002 0.008 0.003 -0.013 0.043 -0.007 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289630 Edisp (eV): -5.07315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78002.46245 77810.59382-84449.20983 -122.06762 669.55372 68.40495 Hartree 82677.26349 82859.00484-76905.24639 -102.07783 356.08797 122.87656 E(xc) -1467.87303 -1470.25787 -1472.07120 -0.35095 1.74550 -0.16002 Local ************************157009.29715 227.71561 -955.19486 -220.71737 n-local -844.17362 -841.62443 -849.13273 0.76689 2.74250 -0.71117 augment 202.85084 213.82937 218.60599 -0.30309 -4.67496 2.06638 Kinetic 6006.14146 6156.39617 6235.61630 -4.33551 -69.45590 29.71150 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52800 -6.74251 -5.95426 -0.04478 0.28177 0.01579 ------------------------------------------------------------------------------------- Total 0.57220 -3.56301 -5.35632 -0.69728 1.08574 1.48662 in kB 0.49393 -3.07560 -4.62358 -0.60189 0.93722 1.28325 external pressure = -2.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.864E+01 -.757E+00 0.139E+03 -.784E+01 0.786E+00 -.141E+03 -.940E+00 0.515E-02 0.168E+01 0.396E-04 0.743E-03 0.148E-01 0.864E+01 -.756E+00 0.139E+03 -.784E+01 0.786E+00 -.141E+03 -.940E+00 0.515E-02 0.168E+01 0.167E-03 0.328E-04 0.147E-01 -.836E+00 0.230E+00 -.277E+03 0.341E+00 0.870E-01 0.275E+03 0.528E+00 -.160E+00 0.169E+01 -.368E-03 0.784E-04 0.121E-01 -.836E+00 0.231E+00 -.277E+03 0.341E+00 0.870E-01 0.275E+03 0.528E+00 -.160E+00 0.169E+01 -.366E-03 0.626E-04 0.121E-01 0.841E+01 -.216E+02 -.288E+03 -.903E+01 0.230E+02 0.283E+03 0.661E+00 -.136E+01 0.501E+01 0.374E-03 0.518E-03 0.422E-01 0.897E+01 0.156E+02 0.992E+03 -.995E+01 -.170E+02 -.999E+03 0.917E+00 0.171E+01 0.605E+01 -.987E-03 -.917E-03 0.292E-01 0.841E+01 -.216E+02 -.288E+03 -.903E+01 0.230E+02 0.283E+03 0.661E+00 -.136E+01 0.501E+01 0.342E-03 0.416E-03 0.420E-01 0.897E+01 0.156E+02 0.992E+03 -.995E+01 -.170E+02 -.999E+03 0.917E+00 0.171E+01 0.605E+01 -.113E-02 -.172E-02 0.329E-01 -.181E+03 0.106E+03 -.273E+03 0.215E+03 -.126E+03 0.270E+03 -.337E+02 0.208E+02 0.288E+01 0.745E-05 0.728E-04 0.430E-01 0.199E+03 -.177E+03 0.110E+04 -.228E+03 0.209E+03 -.112E+04 0.290E+02 -.321E+02 0.141E+02 -.104E-01 0.134E-01 0.115E-01 -.181E+03 0.106E+03 -.273E+03 0.215E+03 -.126E+03 0.270E+03 -.337E+02 0.208E+02 0.288E+01 0.196E-05 0.383E-04 0.432E-01 0.199E+03 -.177E+03 0.110E+04 -.228E+03 0.209E+03 -.112E+04 0.290E+02 -.321E+02 0.141E+02 -.820E-02 0.966E-02 0.113E-01 0.110E+02 -.973E+02 -.783E+03 -.134E+02 0.112E+03 0.816E+03 0.244E+01 -.147E+02 -.331E+02 0.634E-03 -.132E-02 0.437E-01 -.173E+01 0.206E+03 0.128E+04 0.243E+01 -.242E+03 -.132E+04 -.742E+00 0.353E+02 0.404E+02 -.406E-03 -.931E-02 -.140E-01 0.110E+02 -.973E+02 -.783E+03 -.134E+02 0.112E+03 0.816E+03 0.244E+01 -.147E+02 -.331E+02 0.623E-03 -.141E-02 0.437E-01 -.173E+01 0.206E+03 0.128E+04 0.243E+01 -.242E+03 -.132E+04 -.742E+00 0.353E+02 0.404E+02 -.336E-03 -.130E-01 -.157E-01 -.114E+02 -.167E+03 0.143E+03 0.139E+02 0.197E+03 -.182E+03 -.255E+01 -.306E+02 0.391E+02 -.202E-03 0.693E-03 0.438E-01 0.606E+02 0.122E+03 0.537E+03 -.679E+02 -.137E+03 -.507E+03 0.738E+01 0.153E+02 -.300E+02 -.334E-02 -.648E-02 0.480E-01 -.114E+02 -.167E+03 0.143E+03 0.139E+02 0.197E+03 -.182E+03 -.255E+01 -.306E+02 0.391E+02 -.277E-03 0.255E-03 0.436E-01 0.606E+02 0.122E+03 0.537E+03 -.679E+02 -.137E+03 -.507E+03 0.738E+01 0.153E+02 -.300E+02 -.451E-02 -.993E-02 0.526E-01 0.186E+03 0.129E+03 -.247E+03 -.219E+03 -.156E+03 0.242E+03 0.331E+02 0.272E+02 0.516E+01 0.320E-03 -.197E-03 0.434E-01 -.258E+03 -.823E+02 0.998E+03 0.295E+03 0.990E+02 -.100E+04 -.368E+02 -.166E+02 0.257E+01 0.121E-01 0.544E-02 0.211E-01 0.186E+03 0.129E+03 -.247E+03 -.219E+03 -.156E+03 0.242E+03 0.331E+02 0.272E+02 0.516E+01 0.277E-03 -.150E-03 0.432E-01 -.258E+03 -.823E+02 0.998E+03 0.295E+03 0.990E+02 -.100E+04 -.368E+02 -.166E+02 0.257E+01 0.152E-01 0.735E-02 0.222E-01 -.217E+02 -.265E+02 0.221E+03 0.669E+01 0.351E+02 -.258E+03 0.150E+02 -.877E+01 0.370E+02 -.783E-03 -.582E-04 0.449E-01 0.308E+02 0.310E+02 0.574E+03 -.240E+02 -.430E+02 -.546E+03 -.674E+01 0.119E+02 -.282E+02 -.475E-02 0.182E-02 0.448E-01 -.217E+02 -.265E+02 0.221E+03 0.669E+01 0.351E+02 -.258E+03 0.150E+02 -.877E+01 0.370E+02 -.970E-03 -.974E-03 0.452E-01 0.308E+02 0.310E+02 0.574E+03 -.240E+02 -.430E+02 -.546E+03 -.674E+01 0.119E+02 -.282E+02 -.316E-02 -.128E-02 0.440E-01 -.347E+02 0.450E+02 0.641E+02 0.709E+02 -.624E+02 -.675E+02 -.363E+02 0.174E+02 0.335E+01 -.438E-03 -.107E-02 0.451E-01 0.436E+02 -.593E+02 0.771E+03 -.696E+02 0.705E+02 -.763E+03 0.261E+02 -.111E+02 -.867E+01 -.881E-03 0.336E-02 0.358E-01 -.347E+02 0.450E+02 0.641E+02 0.709E+02 -.624E+02 -.675E+02 -.363E+02 0.174E+02 0.335E+01 -.604E-03 -.323E-03 0.451E-01 0.436E+02 -.593E+02 0.771E+03 -.696E+02 0.705E+02 -.763E+03 0.261E+02 -.111E+02 -.867E+01 0.284E-03 0.780E-02 0.357E-01 0.445E+02 -.161E+02 0.202E+03 -.611E+02 0.342E+02 -.173E+03 0.165E+02 -.182E+02 -.292E+02 0.655E-03 0.185E-02 0.497E-01 -.355E+02 -.481E+01 0.502E+03 0.204E+02 -.103E+02 -.476E+03 0.151E+02 0.152E+02 -.256E+02 0.328E-02 -.187E-04 0.429E-01 0.445E+02 -.161E+02 0.202E+03 -.611E+02 0.342E+02 -.173E+03 0.165E+02 -.182E+02 -.292E+02 0.659E-03 0.134E-02 0.477E-01 -.355E+02 -.481E+01 0.502E+03 0.204E+02 -.103E+02 -.476E+03 0.151E+02 0.152E+02 -.256E+02 0.433E-02 -.732E-03 0.445E-01 0.111E+02 0.123E+02 -.751E+03 -.242E+02 -.118E+02 0.777E+03 0.133E+02 -.646E+00 -.258E+02 0.402E-03 0.280E-03 0.420E-01 -.257E+02 -.895E+01 -.106E+04 0.676E+01 0.419E+02 0.108E+04 0.189E+02 -.330E+02 -.157E+02 0.399E-02 -.339E-02 0.254E-01 0.111E+02 0.123E+02 -.751E+03 -.242E+02 -.118E+02 0.777E+03 0.133E+02 -.646E+00 -.258E+02 0.396E-03 0.199E-03 0.420E-01 -.257E+02 -.895E+01 -.106E+04 0.676E+01 0.419E+02 0.108E+04 0.189E+02 -.330E+02 -.157E+02 0.399E-02 -.339E-02 0.254E-01 0.470E+01 -.217E+02 -.800E+03 0.814E+01 0.216E+02 0.830E+03 -.129E+02 -.136E-01 -.303E+02 -.278E-03 0.721E-03 0.423E-01 -.207E+02 0.247E+01 -.102E+04 0.549E+02 0.105E+02 0.103E+04 -.342E+02 -.130E+02 -.422E+01 -.543E-02 0.304E-02 0.347E-01 0.470E+01 -.217E+02 -.800E+03 0.814E+01 0.216E+02 0.830E+03 -.129E+02 -.136E-01 -.303E+02 -.284E-03 0.793E-03 0.422E-01 -.207E+02 0.247E+01 -.102E+04 0.549E+02 0.105E+02 0.103E+04 -.342E+02 -.130E+02 -.422E+01 -.544E-02 0.304E-02 0.348E-01 0.165E+02 -.655E+02 -.106E+04 -.188E+02 0.920E+02 0.103E+04 0.238E+01 -.268E+02 0.347E+02 -.415E-02 -.219E-02 0.210E-01 -.642E+01 0.457E+01 -.485E+03 0.794E+01 0.207E+00 0.514E+03 -.146E+01 -.478E+01 -.287E+02 0.233E-04 0.558E-03 0.426E-01 0.165E+02 -.655E+02 -.106E+04 -.188E+02 0.920E+02 0.103E+04 0.238E+01 -.268E+02 0.347E+02 -.415E-02 -.217E-02 0.210E-01 -.642E+01 0.457E+01 -.485E+03 0.794E+01 0.207E+00 0.514E+03 -.146E+01 -.478E+01 -.287E+02 0.524E-05 0.603E-03 0.427E-01 0.182E+01 -.299E+02 -.447E+02 -.345E+01 0.341E+02 0.514E+02 0.161E+01 -.419E+01 -.680E+01 -.395E-04 0.876E-04 0.732E-02 0.348E+00 0.142E+02 0.178E+03 0.174E+01 -.170E+02 -.183E+03 -.220E+01 0.275E+01 0.535E+01 -.222E-02 0.158E-02 0.716E-02 0.182E+01 -.299E+02 -.447E+02 -.345E+01 0.341E+02 0.514E+02 0.161E+01 -.419E+01 -.680E+01 -.511E-04 0.174E-04 0.738E-02 0.348E+00 0.142E+02 0.178E+03 0.174E+01 -.170E+02 -.183E+03 -.220E+01 0.275E+01 0.535E+01 -.158E-02 0.769E-03 0.669E-02 -.534E+02 0.361E+02 0.171E+02 0.596E+02 -.414E+02 -.155E+02 -.612E+01 0.535E+01 -.150E+01 0.170E-03 -.120E-03 0.746E-02 0.418E+02 -.230E+02 0.123E+03 -.471E+02 0.280E+02 -.125E+03 0.525E+01 -.489E+01 0.172E+01 -.218E-03 -.310E-03 0.692E-02 -.534E+02 0.361E+02 0.171E+02 0.596E+02 -.414E+02 -.155E+02 -.612E+01 0.535E+01 -.150E+01 0.131E-03 -.276E-03 0.748E-02 0.418E+02 -.230E+02 0.123E+03 -.471E+02 0.280E+02 -.125E+03 0.525E+01 -.489E+01 0.172E+01 -.797E-04 -.954E-03 0.718E-02 0.571E+02 0.295E+02 0.308E+02 -.644E+02 -.331E+02 -.319E+02 0.727E+01 0.366E+01 0.107E+01 -.141E-03 -.141E-03 0.737E-02 -.359E+02 -.248E+02 0.124E+03 0.421E+02 0.287E+02 -.124E+03 -.614E+01 -.376E+01 -.725E-01 -.579E-03 -.429E-03 0.646E-02 0.571E+02 0.295E+02 0.308E+02 -.644E+02 -.331E+02 -.319E+02 0.727E+01 0.366E+01 0.107E+01 -.164E-03 -.148E-04 0.738E-02 -.359E+02 -.248E+02 0.124E+03 0.421E+02 0.287E+02 -.124E+03 -.614E+01 -.376E+01 -.725E-01 -.229E-03 0.239E-03 0.615E-02 0.186E+02 -.528E+02 -.162E+02 -.201E+02 0.600E+02 0.189E+02 0.143E+01 -.737E+01 -.279E+01 -.400E-04 -.514E-04 0.730E-02 -.169E+02 0.289E+02 0.184E+03 0.180E+02 -.353E+02 -.189E+03 -.116E+01 0.622E+01 0.425E+01 0.385E-03 0.192E-02 0.484E-02 0.186E+02 -.528E+02 -.162E+02 -.201E+02 0.600E+02 0.189E+02 0.143E+01 -.737E+01 -.279E+01 -.597E-04 0.369E-04 0.724E-02 -.169E+02 0.289E+02 0.184E+03 0.180E+02 -.353E+02 -.189E+03 -.116E+01 0.622E+01 0.425E+01 0.727E-03 0.302E-02 0.496E-02 -.636E+02 0.132E+01 0.690E+02 0.711E+02 -.209E+01 -.711E+02 -.746E+01 0.832E+00 0.225E+01 -.203E-03 0.261E-03 0.845E-02 0.676E+00 -.296E+01 0.164E+03 -.389E+01 0.361E+01 -.170E+03 0.314E+01 -.635E+00 0.539E+01 0.191E-02 -.351E-03 0.736E-02 -.636E+02 0.132E+01 0.690E+02 0.711E+02 -.209E+01 -.711E+02 -.746E+01 0.832E+00 0.225E+01 -.266E-03 0.175E-03 0.807E-02 0.676E+00 -.296E+01 0.164E+03 -.389E+01 0.361E+01 -.170E+03 0.314E+01 -.635E+00 0.539E+01 0.243E-02 -.486E-03 0.793E-02 0.346E+02 0.397E+02 0.832E+02 -.376E+02 -.445E+02 -.872E+02 0.306E+01 0.480E+01 0.405E+01 -.368E-04 0.160E-03 0.887E-02 -.620E+02 -.388E+02 0.103E+03 0.689E+02 0.430E+02 -.104E+03 -.697E+01 -.407E+01 0.834E+00 0.129E-03 -.310E-04 0.686E-02 0.346E+02 0.397E+02 0.832E+02 -.376E+02 -.445E+02 -.872E+02 0.306E+01 0.480E+01 0.405E+01 0.201E-04 0.221E-03 0.838E-02 -.620E+02 -.388E+02 0.103E+03 0.689E+02 0.430E+02 -.104E+03 -.697E+01 -.407E+01 0.834E+00 0.189E-03 0.880E-05 0.706E-02 0.722E+01 -.175E+02 -.559E+02 -.850E+01 0.216E+02 0.511E+02 0.119E+01 -.407E+01 0.474E+01 -.172E-06 0.332E-04 0.704E-02 0.243E+02 0.773E+02 -.179E+03 -.269E+02 -.847E+02 0.179E+03 0.273E+01 0.761E+01 -.215E+00 0.577E-03 0.583E-03 0.382E-02 0.722E+01 -.175E+02 -.559E+02 -.850E+01 0.216E+02 0.511E+02 0.119E+01 -.407E+01 0.474E+01 -.725E-06 0.162E-04 0.705E-02 0.243E+02 0.773E+02 -.179E+03 -.269E+02 -.847E+02 0.179E+03 0.273E+01 0.761E+01 -.215E+00 0.577E-03 0.584E-03 0.381E-02 -.387E+02 0.194E+02 -.925E+02 0.437E+02 -.230E+02 0.906E+02 -.513E+01 0.369E+01 0.198E+01 -.122E-03 0.884E-04 0.695E-02 -.760E+02 0.174E+01 -.146E+03 0.835E+02 -.199E+01 0.143E+03 -.762E+01 0.262E+00 0.288E+01 -.474E-03 -.167E-03 0.505E-02 -.387E+02 0.194E+02 -.925E+02 0.437E+02 -.230E+02 0.906E+02 -.513E+01 0.369E+01 0.198E+01 -.124E-03 0.721E-04 0.694E-02 -.760E+02 0.174E+01 -.146E+03 0.835E+02 -.199E+01 0.143E+03 -.762E+01 0.262E+00 0.288E+01 -.475E-03 -.168E-03 0.504E-02 0.383E+02 0.181E+02 -.110E+03 -.435E+02 -.216E+02 0.108E+03 0.525E+01 0.374E+01 0.171E+01 0.340E-03 0.121E-03 0.707E-02 0.713E+02 -.182E+02 -.214E+03 -.784E+02 0.198E+02 0.218E+03 0.717E+01 -.158E+01 -.377E+01 0.959E-03 0.254E-04 0.343E-02 0.383E+02 0.181E+02 -.110E+03 -.435E+02 -.216E+02 0.108E+03 0.525E+01 0.374E+01 0.171E+01 0.340E-03 0.136E-03 0.707E-02 0.713E+02 -.182E+02 -.214E+03 -.784E+02 0.198E+02 0.218E+03 0.717E+01 -.158E+01 -.377E+01 0.958E-03 0.261E-04 0.344E-02 -.960E+00 -.356E+02 -.567E+02 0.199E+01 0.406E+02 0.511E+02 -.906E+00 -.505E+01 0.560E+01 -.338E-04 -.315E-03 0.732E-02 0.183E+01 0.489E+02 -.123E+03 -.318E+01 -.548E+02 0.119E+03 0.125E+01 0.585E+01 0.413E+01 -.141E-03 0.800E-03 0.642E-02 -.960E+00 -.356E+02 -.567E+02 0.199E+01 0.406E+02 0.511E+02 -.906E+00 -.505E+01 0.560E+01 -.354E-04 -.299E-03 0.730E-02 0.183E+01 0.489E+02 -.123E+03 -.318E+01 -.548E+02 0.119E+03 0.125E+01 0.585E+01 0.413E+01 -.141E-03 0.796E-03 0.643E-02 0.666E+02 0.205E+02 -.229E+03 -.728E+02 -.228E+02 0.233E+03 0.622E+01 0.239E+01 -.467E+01 0.104E-02 0.342E-03 -.167E-03 0.372E+02 0.706E+01 -.146E+02 -.437E+02 -.802E+01 0.102E+02 0.650E+01 0.101E+01 0.438E+01 -.404E-04 0.307E-04 0.700E-02 0.666E+02 0.205E+02 -.229E+03 -.728E+02 -.228E+02 0.233E+03 0.622E+01 0.239E+01 -.467E+01 0.104E-02 0.343E-03 -.167E-03 0.372E+02 0.706E+01 -.146E+02 -.437E+02 -.802E+01 0.102E+02 0.650E+01 0.101E+01 0.438E+01 -.445E-04 0.394E-04 0.704E-02 -.681E+02 0.164E+02 -.222E+03 0.749E+02 -.189E+02 0.225E+03 -.686E+01 0.254E+01 -.363E+01 -.159E-02 0.430E-03 0.567E-03 -.329E+02 0.894E+01 -.158E+02 0.391E+02 -.103E+02 0.115E+02 -.611E+01 0.136E+01 0.430E+01 -.470E-04 0.274E-04 0.704E-02 -.681E+02 0.164E+02 -.222E+03 0.749E+02 -.189E+02 0.225E+03 -.686E+01 0.254E+01 -.363E+01 -.159E-02 0.428E-03 0.567E-03 -.329E+02 0.894E+01 -.158E+02 0.391E+02 -.103E+02 0.115E+02 -.611E+01 0.136E+01 0.430E+01 -.451E-04 0.192E-04 0.700E-02 ----------------------------------------------------------------------------------------------- -.210E+02 0.101E+03 0.672E+02 0.128E-12 0.830E-12 0.395E-11 0.210E+02 -.101E+03 -.691E+02 -.126E-01 0.135E-01 0.192E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10821 -0.09945 15.17262 -0.124057 0.034910 0.123531 3.49702 4.85085 15.17262 -0.124057 0.034910 0.123531 6.77932 9.11417 21.14604 0.024147 0.140164 -0.151987 3.17408 4.16387 21.14604 0.024147 0.140164 -0.151987 3.16775 8.07347 18.65137 0.050626 0.099599 -0.000700 3.88147 1.78162 12.51061 -0.059822 0.240835 0.022059 6.77299 3.12317 18.65137 0.050626 0.099599 -0.000700 0.27624 6.73191 12.51061 -0.059822 0.240835 0.022059 0.80608 2.27703 18.69913 0.101104 0.083122 0.168085 6.49695 7.81862 12.30666 0.055718 -0.149897 0.062599 4.41132 7.22733 18.69913 0.101104 0.083122 0.168085 2.89171 2.86832 12.30666 0.055718 -0.149897 0.062599 3.07515 8.83172 19.98735 0.035838 -0.240985 -0.066529 3.89748 0.80926 11.44332 -0.046314 -0.142074 0.023440 6.68039 3.88142 19.98735 0.035838 -0.240985 -0.066529 0.29224 5.75956 11.44332 -0.046314 -0.142074 0.023440 3.24422 8.99511 17.53366 -0.046146 0.014108 0.139763 3.55112 1.09363 13.86978 0.077542 -0.072720 0.045667 6.84945 4.04481 17.53366 -0.046146 0.014108 0.139763 -0.05412 6.04392 13.86978 0.077542 -0.072720 0.045667 1.99969 7.15288 18.59654 -0.145331 0.065391 0.162837 5.24045 2.40582 12.71888 0.089740 0.041635 -0.051269 5.60493 2.20258 18.59654 -0.145331 0.065391 0.162837 1.63522 7.35611 12.71888 0.089740 0.041635 -0.051269 1.43048 0.85688 16.35256 -0.023674 -0.119570 0.034269 5.38046 9.00206 14.30546 0.153316 -0.055409 0.007626 5.03572 5.80717 16.35256 -0.023674 -0.119570 0.034269 1.77522 4.05177 14.30546 0.153316 -0.055409 0.007626 2.30495 4.91345 16.98155 -0.011133 0.077522 0.025702 4.84036 4.82481 13.74924 0.103813 0.000154 -0.150284 5.91019 -0.03684 16.98155 -0.011133 0.077522 0.025702 1.23513 9.77510 13.74924 0.103813 0.000154 -0.150284 0.59447 7.84854 15.74697 -0.122678 -0.163714 -0.068796 6.70888 1.93859 14.75489 -0.085243 0.019878 0.051621 4.19971 2.89825 15.74697 -0.122678 -0.163714 -0.068796 3.10365 6.88889 14.75489 -0.085243 0.019878 0.051621 1.06858 0.50709 20.50737 0.241926 -0.150090 0.211076 1.11703 8.06476 22.42393 -0.044953 -0.153221 -0.280005 4.67382 5.45739 20.50737 0.241926 -0.150090 0.211076 4.72226 3.11447 22.42393 -0.044953 -0.153221 -0.280005 1.53628 5.32318 20.66853 -0.053072 -0.063517 -0.081081 1.96722 2.62754 21.99557 0.022874 0.005165 0.043129 5.14151 0.37289 20.66853 -0.053072 -0.063517 -0.081081 5.57246 7.57784 21.99557 0.022874 0.005165 0.043129 3.12779 5.33882 23.05275 0.050146 -0.194742 0.004248 3.26584 3.02969 19.48143 0.057779 0.001447 0.124216 6.73303 0.38853 23.05275 0.050146 -0.194742 0.004248 6.87107 7.97999 19.48143 0.057779 0.001447 0.124216 1.25128 1.34035 17.18352 -0.050215 -0.013529 -0.098739 5.73544 8.57007 13.44377 -0.107032 -0.067655 0.054590 4.85652 6.29065 17.18352 -0.050215 -0.013529 -0.098739 2.13020 3.61978 13.44377 -0.107032 -0.067655 0.054590 2.15207 0.23004 16.55638 0.015904 0.005698 0.042708 4.67610 9.66848 14.05782 0.019353 0.107783 -0.061110 5.75730 5.18034 16.55638 0.015904 0.005698 0.042708 1.07086 4.71818 14.05782 0.019353 0.107783 -0.061110 1.42661 4.49562 16.86127 0.040213 0.045604 -0.094086 5.70087 5.33579 13.75869 0.071147 0.102200 0.013689 5.03185 9.44591 16.86127 0.040213 0.045604 -0.094086 2.09563 0.38549 13.75869 0.071147 0.102200 0.013689 2.10957 5.81593 17.32379 0.011908 -0.169409 -0.095502 5.00407 4.01043 13.20700 -0.034099 -0.115725 -0.162738 5.71480 0.86563 17.32379 0.011908 -0.169409 -0.095502 1.39883 8.96073 13.20700 -0.034099 -0.115725 -0.162738 1.53413 7.74066 15.45373 0.013414 0.103178 0.186311 6.19602 2.05640 13.87062 -0.081931 -0.012445 -0.077840 5.13937 2.79036 15.45373 0.013414 0.103178 0.186311 2.59079 7.00670 13.87062 -0.081931 -0.012445 -0.077840 0.16484 7.15381 15.14599 -0.019017 0.084150 -0.010502 0.34001 2.43385 14.64164 -0.037244 0.057703 -0.007694 3.77007 2.20351 15.14599 -0.019017 0.084150 -0.010502 3.94525 7.38415 14.64164 -0.037244 0.057703 -0.007694 0.88589 1.16123 19.74191 -0.098769 -0.014467 -0.060416 0.80380 7.13221 22.44328 0.144257 0.178200 -0.047035 4.49112 6.11153 19.74191 -0.098769 -0.014467 -0.060416 4.40904 2.18192 22.44328 0.144257 0.178200 -0.047035 1.85593 9.83992 20.19268 -0.115221 0.051339 0.123309 2.03378 8.01261 22.07632 -0.164054 0.019488 -0.188032 5.46117 4.88962 20.19268 -0.115221 0.051339 0.123309 5.63902 3.06232 22.07632 -0.164054 0.019488 -0.188032 0.73842 4.75493 20.38964 0.114454 0.147122 -0.012054 1.11496 2.80910 22.43245 0.023107 0.037346 0.043119 4.34365 -0.19537 20.38964 0.114454 0.147122 -0.012054 4.72019 7.75940 22.43245 0.023107 0.037346 0.043119 1.65026 5.97841 19.92596 0.139044 -0.006316 0.030677 1.77365 1.82134 21.42742 -0.082488 -0.029544 -0.058623 5.25550 1.02812 19.92596 0.139044 -0.006316 0.030677 5.37889 6.77163 21.42742 -0.082488 -0.029544 -0.058623 2.39403 5.03638 23.62710 0.037137 0.120630 -0.001755 2.45767 2.90043 18.92882 -0.067415 0.062348 0.025836 5.99926 0.08609 23.62710 0.037137 0.120630 -0.001755 6.06291 7.85073 18.92882 -0.067415 0.062348 0.025836 0.33255 0.07390 23.50883 -0.066200 0.008814 -0.004446 0.45979 7.80245 18.91565 -0.008403 -0.020508 0.061115 3.93779 5.02419 23.50883 -0.066200 0.008814 -0.004446 4.06502 2.85216 18.91565 -0.008403 -0.020508 0.061115 ----------------------------------------------------------------------------------- total drift: 0.000745 0.001221 -0.004412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3821412190 eV energy without entropy= -503.3539827945 energy(sigma->0) = -503.36806201 d Force = 0.6004998E-01[ 0.424E-01, 0.777E-01] d Energy = 0.5993881E-01 0.111E-03 d Force = 0.2624681E+02[ 0.265E+02, 0.260E+02] d Ewald = 0.2624643E+02 0.381E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.059939 1 .order -0.060050 -0.077696 -0.042404 (g-gl).g = 0.275E+00 g.g = 0.304E+00 gl.gl = 0.230E+00 g(Force) = 0.304E+00 g(Stress)= 0.000E+00 ortho = 0.328E-02 gamma = 1.19592 trial = 0.25269 opt step = 0.55629 (harmonic = 0.55629) maximal distance =0.03695077 next E = -503.407727 (d E = -0.08552) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1985085E-01 (-0.2538314E+01) number of electron 319.9999993 magnetization augmentation part 24.2504814 magnetization free energy = -0.498289131481E+03 energy without entropy= -0.498262380199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4635813E-01 (-0.5176746E-01) number of electron 319.9999993 magnetization augmentation part 24.2611512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 1.0317 free energy = -0.498335489612E+03 energy without entropy= -0.498310351861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3311380E-02 (-0.9448089E-03) number of electron 319.9999993 magnetization augmentation part 24.2398236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 0.9477 1.5035 free energy = -0.498332178232E+03 energy without entropy= -0.498300597275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4036747E-02 (-0.1205799E-02) number of electron 319.9999993 magnetization augmentation part 24.2677455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 2.2420 0.9745 0.3639 free energy = -0.498336214979E+03 energy without entropy= -0.498315577267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2303662E-02 (-0.4366548E-02) number of electron 319.9999993 magnetization augmentation part 24.2615218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 2.3264 0.9738 0.3485 0.1661 free energy = -0.498338518641E+03 energy without entropy= -0.498319983062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4928376E-02 (-0.1522103E-02) number of electron 319.9999993 magnetization augmentation part 24.2606462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 2.3002 0.9061 0.6358 0.6358 0.1494 free energy = -0.498333590265E+03 energy without entropy= -0.498312701678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2282169E-02 (-0.1144228E-03) number of electron 319.9999993 magnetization augmentation part 24.2575063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0131 2.4198 1.0332 1.0332 0.9289 0.5133 0.1501 free energy = -0.498331308095E+03 energy without entropy= -0.498308848882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3595048E-03 (-0.5783097E-04) number of electron 319.9999993 magnetization augmentation part 24.2433471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 2.5535 1.1535 1.1535 0.7505 0.7505 0.4034 0.1502 free energy = -0.498330948591E+03 energy without entropy= -0.498301200898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1689068E-03 (-0.2799043E-04) number of electron 319.9999993 magnetization augmentation part 24.2513192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 2.6713 1.1841 1.1841 0.7450 0.7450 0.1501 0.4682 0.3930 free energy = -0.498330779684E+03 energy without entropy= -0.498304182677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1847693E-06 (-0.3509234E-05) number of electron 319.9999993 magnetization augmentation part 24.2513192 magnetization free energy = -0.498330779869E+03 energy without entropy= -0.498304339021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4470 2 -41.4470 3 -44.8835 4 -44.8835 5 -99.8379 6 -96.0802 7 -99.8378 8 -96.0804 9 -79.6649 10 -75.8395 11 -79.6650 12 -75.8394 13 -79.6607 14 -75.4898 15 -79.6607 16 -75.4900 17 -79.2300 18 -76.1397 19 -79.2300 20 -76.1401 21 -79.5183 22 -76.0159 23 -79.5183 24 -76.0161 25 -78.3037 26 -76.9894 27 -78.3037 28 -76.9891 29 -78.6069 30 -76.4412 31 -78.6069 32 -76.4414 33 -77.3967 34 -77.4136 35 -77.3965 36 -77.4136 37 -80.3937 38 -81.5120 39 -80.3937 40 -81.5120 41 -80.2208 42 -81.2663 43 -80.2208 44 -81.2662 45 -81.7881 46 -79.9213 47 -81.7881 48 -79.9213 49 -42.2510 50 -39.6142 51 -42.2511 52 -39.6141 53 -42.0829 54 -40.1724 55 -42.0829 56 -40.1725 57 -42.3225 58 -39.6364 59 -42.3226 60 -39.6364 61 -42.3137 62 -39.7532 63 -42.3137 64 -39.7533 65 -41.0593 66 -39.9633 67 -41.0592 68 -39.9633 69 -40.3196 70 -41.1020 71 -40.3195 72 -41.1020 73 -43.2144 74 -45.1451 75 -43.2144 76 -45.1451 77 -43.3319 78 -45.1114 79 -43.3319 80 -45.1114 81 -43.1566 82 -45.2720 83 -43.1566 84 -45.2720 85 -43.4760 86 -44.1501 87 -43.4760 88 -44.1501 89 -45.5844 90 -43.2805 91 -45.5844 92 -43.2805 93 -45.4235 94 -43.1058 95 -45.4235 96 -43.1058 E-fermi : -1.9503 XC(G=0): -4.3609 alpha+bet : -3.1374 Fermi energy: -1.9502543745 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2330 2.00000 2 -28.2172 2.00000 3 -26.4931 2.00000 4 -26.4669 2.00000 5 -26.1366 2.00000 6 -26.1188 2.00000 7 -25.8944 2.00000 8 -25.8859 2.00000 9 -25.0627 2.00000 10 -24.9618 2.00000 11 -24.7962 2.00000 12 -24.7888 2.00000 13 -24.5469 2.00000 14 -24.5244 2.00000 15 -24.4569 2.00000 16 -24.4394 2.00000 17 -24.1911 2.00000 18 -24.1401 2.00000 19 -24.0700 2.00000 20 -24.0323 2.00000 21 -23.8299 2.00000 22 -23.7200 2.00000 23 -23.3152 2.00000 24 -23.2867 2.00000 25 -23.0597 2.00000 26 -23.0444 2.00000 27 -22.1893 2.00000 28 -22.1704 2.00000 29 -21.8830 2.00000 30 -21.8747 2.00000 31 -21.5355 2.00000 32 -21.4554 2.00000 33 -21.1971 2.00000 34 -21.1026 2.00000 35 -20.3795 2.00000 36 -20.3575 2.00000 37 -20.3084 2.00000 38 -20.2989 2.00000 39 -20.1484 2.00000 40 -20.0262 2.00000 41 -14.6176 2.00000 42 -14.2389 2.00000 43 -14.2036 2.00000 44 -14.1629 2.00000 45 -13.9279 2.00000 46 -13.9278 2.00000 47 -13.5972 2.00000 48 -13.5771 2.00000 49 -13.3150 2.00000 50 -13.0389 2.00000 51 -12.9784 2.00000 52 -12.6780 2.00000 53 -12.4616 2.00000 54 -12.3467 2.00000 55 -11.8531 2.00000 56 -11.7400 2.00000 57 -11.6149 2.00000 58 -11.4690 2.00000 59 -11.3722 2.00000 60 -11.3225 2.00000 61 -11.2501 2.00000 62 -11.2459 2.00000 63 -11.0980 2.00000 64 -10.9971 2.00000 65 -10.9393 2.00000 66 -10.8140 2.00000 67 -10.7777 2.00000 68 -10.6304 2.00000 69 -10.5340 2.00000 70 -10.5334 2.00000 71 -10.3896 2.00000 72 -10.3155 2.00000 73 -10.0543 2.00000 74 -10.0086 2.00000 75 -9.9963 2.00000 76 -9.9358 2.00000 77 -9.8222 2.00000 78 -9.7627 2.00000 79 -9.6413 2.00000 80 -9.5532 2.00000 81 -9.5324 2.00000 82 -9.5285 2.00000 83 -9.4260 2.00000 84 -9.3441 2.00000 85 -9.0993 2.00000 86 -8.7480 2.00000 87 -8.6773 2.00000 88 -8.6285 2.00000 89 -8.5949 2.00000 90 -8.5120 2.00000 91 -8.4752 2.00000 92 -8.4382 2.00000 93 -8.4230 2.00000 94 -8.2586 2.00000 95 -8.2338 2.00000 96 -8.1156 2.00000 97 -8.0944 2.00000 98 -8.0279 2.00000 99 -8.0053 2.00000 100 -7.9538 2.00000 101 -7.8605 2.00000 102 -7.8349 2.00000 103 -7.8161 2.00000 104 -7.7415 2.00000 105 -7.7208 2.00000 106 -7.6574 2.00000 107 -7.6372 2.00000 108 -7.5391 2.00000 109 -7.5339 2.00000 110 -7.4899 2.00000 111 -7.4063 2.00000 112 -7.3430 2.00000 113 -7.2985 2.00000 114 -7.1709 2.00000 115 -7.1249 2.00000 116 -6.9578 2.00000 117 -6.8894 2.00000 118 -6.7560 2.00000 119 -6.7257 2.00000 120 -6.7219 2.00000 121 -6.6393 2.00000 122 -6.6119 2.00000 123 -6.4876 2.00000 124 -6.4392 2.00000 125 -6.2762 2.00000 126 -6.0803 2.00000 127 -5.9604 2.00000 128 -5.9409 2.00000 129 -5.8506 2.00000 130 -5.8151 2.00000 131 -5.8113 2.00000 132 -5.7958 2.00000 133 -5.4905 2.00000 134 -5.3996 2.00000 135 -5.2301 2.00000 136 -5.2202 2.00000 137 -4.8916 2.00000 138 -4.8631 2.00000 139 -4.8401 2.00000 140 -4.6284 2.00000 141 -4.5168 2.00000 142 -4.3771 2.00000 143 -4.3761 2.00000 144 -4.3215 2.00000 145 -4.1861 2.00000 146 -4.1270 2.00000 147 -3.9692 2.00000 148 -3.8889 2.00000 149 -3.8382 2.00000 150 -3.8377 2.00000 151 -3.7367 2.00000 152 -3.7241 2.00000 153 -3.3985 2.00000 154 -3.3468 2.00000 155 -2.4684 2.00000 156 -2.3930 2.00000 157 -2.2870 2.00000 158 -2.2274 2.00000 159 -2.1604 2.00000 160 -2.0106 1.91213 161 -1.9776 1.56005 162 -1.0207 0.00000 163 -0.5886 0.00000 164 -0.1841 0.00000 165 0.5687 0.00000 166 0.8109 0.00000 167 0.8318 0.00000 168 1.1839 0.00000 169 1.4086 0.00000 170 1.5660 0.00000 171 1.8055 0.00000 172 1.9279 0.00000 173 2.1458 0.00000 174 2.2398 0.00000 175 2.3476 0.00000 176 2.3929 0.00000 177 2.6197 0.00000 178 2.7284 0.00000 179 2.7850 0.00000 180 2.8084 0.00000 181 2.8736 0.00000 182 3.0233 0.00000 183 3.0538 0.00000 184 3.1798 0.00000 185 3.2693 0.00000 186 3.4830 0.00000 187 3.5401 0.00000 188 3.6155 0.00000 189 3.7798 0.00000 190 3.8300 0.00000 191 3.8506 0.00000 192 3.8916 0.00000 193 4.0192 0.00000 194 4.0619 0.00000 195 4.1557 0.00000 196 4.1632 0.00000 197 4.1959 0.00000 198 4.2610 0.00000 199 4.2699 0.00000 200 4.3878 0.00000 201 4.5501 0.00000 202 4.5539 0.00000 203 4.5737 0.00000 204 4.6715 0.00000 205 4.8015 0.00000 206 4.8087 0.00000 207 4.9361 0.00000 208 4.9469 0.00000 209 5.1348 0.00000 210 5.1917 0.00000 211 5.3059 0.00000 212 5.3089 0.00000 213 5.3688 0.00000 214 5.4683 0.00000 215 5.4992 0.00000 216 5.5614 0.00000 217 5.5779 0.00000 218 5.6418 0.00000 219 5.6920 0.00000 220 5.7642 0.00000 221 5.7776 0.00000 222 5.8201 0.00000 223 5.8727 0.00000 224 5.9675 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2269 2.00000 2 -28.2190 2.00000 3 -26.4862 2.00000 4 -26.4731 2.00000 5 -26.1307 2.00000 6 -26.1218 2.00000 7 -25.8950 2.00000 8 -25.8907 2.00000 9 -25.0325 2.00000 10 -24.9815 2.00000 11 -24.8274 2.00000 12 -24.8151 2.00000 13 -24.5683 2.00000 14 -24.5636 2.00000 15 -24.4519 2.00000 16 -24.4431 2.00000 17 -24.1967 2.00000 18 -24.1888 2.00000 19 -23.9840 2.00000 20 -23.9691 2.00000 21 -23.7897 2.00000 22 -23.7258 2.00000 23 -23.3148 2.00000 24 -23.3006 2.00000 25 -23.0517 2.00000 26 -23.0436 2.00000 27 -22.1835 2.00000 28 -22.1736 2.00000 29 -21.8976 2.00000 30 -21.8925 2.00000 31 -21.5020 2.00000 32 -21.4598 2.00000 33 -21.1712 2.00000 34 -21.1271 2.00000 35 -20.3704 2.00000 36 -20.3583 2.00000 37 -20.3193 2.00000 38 -20.3146 2.00000 39 -20.1089 2.00000 40 -20.0494 2.00000 41 -14.6047 2.00000 42 -14.4171 2.00000 43 -14.2299 2.00000 44 -14.2125 2.00000 45 -13.9135 2.00000 46 -13.9086 2.00000 47 -13.6216 2.00000 48 -13.6088 2.00000 49 -13.2369 2.00000 50 -13.1121 2.00000 51 -12.8445 2.00000 52 -12.7463 2.00000 53 -12.5791 2.00000 54 -12.2561 2.00000 55 -11.8830 2.00000 56 -11.8424 2.00000 57 -11.4523 2.00000 58 -11.4469 2.00000 59 -11.3381 2.00000 60 -11.2136 2.00000 61 -11.1471 2.00000 62 -11.1437 2.00000 63 -10.9788 2.00000 64 -10.9512 2.00000 65 -10.8475 2.00000 66 -10.8325 2.00000 67 -10.8147 2.00000 68 -10.7249 2.00000 69 -10.5492 2.00000 70 -10.5344 2.00000 71 -10.4187 2.00000 72 -10.4017 2.00000 73 -10.0516 2.00000 74 -10.0117 2.00000 75 -9.9877 2.00000 76 -9.8916 2.00000 77 -9.7998 2.00000 78 -9.7595 2.00000 79 -9.6738 2.00000 80 -9.5857 2.00000 81 -9.5160 2.00000 82 -9.4634 2.00000 83 -9.4142 2.00000 84 -9.3482 2.00000 85 -9.0530 2.00000 86 -8.7764 2.00000 87 -8.7276 2.00000 88 -8.6464 2.00000 89 -8.6146 2.00000 90 -8.5213 2.00000 91 -8.4830 2.00000 92 -8.4278 2.00000 93 -8.3953 2.00000 94 -8.3274 2.00000 95 -8.1702 2.00000 96 -8.1400 2.00000 97 -8.0831 2.00000 98 -8.0711 2.00000 99 -8.0208 2.00000 100 -7.9836 2.00000 101 -7.9089 2.00000 102 -7.8624 2.00000 103 -7.8129 2.00000 104 -7.7915 2.00000 105 -7.6966 2.00000 106 -7.6499 2.00000 107 -7.6063 2.00000 108 -7.5702 2.00000 109 -7.5036 2.00000 110 -7.4411 2.00000 111 -7.4049 2.00000 112 -7.3911 2.00000 113 -7.3823 2.00000 114 -7.2737 2.00000 115 -7.0256 2.00000 116 -6.9820 2.00000 117 -6.8160 2.00000 118 -6.7676 2.00000 119 -6.7161 2.00000 120 -6.7113 2.00000 121 -6.6678 2.00000 122 -6.6611 2.00000 123 -6.4067 2.00000 124 -6.3885 2.00000 125 -6.2021 2.00000 126 -6.1161 2.00000 127 -6.0556 2.00000 128 -6.0269 2.00000 129 -5.8905 2.00000 130 -5.8855 2.00000 131 -5.8107 2.00000 132 -5.7955 2.00000 133 -5.4838 2.00000 134 -5.4255 2.00000 135 -5.2078 2.00000 136 -5.2011 2.00000 137 -4.9090 2.00000 138 -4.8823 2.00000 139 -4.8318 2.00000 140 -4.7459 2.00000 141 -4.4666 2.00000 142 -4.4159 2.00000 143 -4.3160 2.00000 144 -4.2787 2.00000 145 -4.1934 2.00000 146 -4.1709 2.00000 147 -3.9490 2.00000 148 -3.9175 2.00000 149 -3.8334 2.00000 150 -3.8251 2.00000 151 -3.7431 2.00000 152 -3.7358 2.00000 153 -3.3815 2.00000 154 -3.3538 2.00000 155 -2.4438 2.00000 156 -2.4074 2.00000 157 -2.2048 2.00000 158 -2.1725 2.00000 159 -2.0081 1.89828 160 -1.9911 1.75193 161 -1.8953 0.12018 162 -1.0278 0.00000 163 -0.5024 0.00000 164 -0.0746 0.00000 165 -0.0050 0.00000 166 0.5494 0.00000 167 0.6925 0.00000 168 1.1530 0.00000 169 1.3400 0.00000 170 1.6709 0.00000 171 1.9583 0.00000 172 1.9642 0.00000 173 2.2937 0.00000 174 2.3580 0.00000 175 2.5015 0.00000 176 2.5367 0.00000 177 2.6044 0.00000 178 2.7323 0.00000 179 2.8809 0.00000 180 2.9704 0.00000 181 3.0449 0.00000 182 3.1636 0.00000 183 3.1720 0.00000 184 3.2874 0.00000 185 3.3626 0.00000 186 3.4149 0.00000 187 3.4877 0.00000 188 3.5576 0.00000 189 3.5883 0.00000 190 3.6333 0.00000 191 3.8187 0.00000 192 3.8534 0.00000 193 3.9261 0.00000 194 3.9810 0.00000 195 4.0830 0.00000 196 4.1539 0.00000 197 4.1912 0.00000 198 4.3141 0.00000 199 4.4058 0.00000 200 4.4883 0.00000 201 4.5582 0.00000 202 4.5997 0.00000 203 4.6890 0.00000 204 4.7355 0.00000 205 4.8399 0.00000 206 4.8435 0.00000 207 4.9150 0.00000 208 4.9987 0.00000 209 5.0461 0.00000 210 5.1793 0.00000 211 5.1883 0.00000 212 5.2861 0.00000 213 5.3003 0.00000 214 5.3969 0.00000 215 5.4662 0.00000 216 5.5517 0.00000 217 5.5696 0.00000 218 5.6083 0.00000 219 5.6149 0.00000 220 5.7367 0.00000 221 5.7982 0.00000 222 5.8499 0.00000 223 5.8685 0.00000 224 5.9572 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2252 2.00000 2 -28.2251 2.00000 3 -26.4804 2.00000 4 -26.4804 2.00000 5 -26.1275 2.00000 6 -26.1275 2.00000 7 -25.8902 2.00000 8 -25.8902 2.00000 9 -25.0135 2.00000 10 -25.0135 2.00000 11 -24.7906 2.00000 12 -24.7906 2.00000 13 -24.5375 2.00000 14 -24.5375 2.00000 15 -24.4482 2.00000 16 -24.4481 2.00000 17 -24.1734 2.00000 18 -24.1734 2.00000 19 -24.0497 2.00000 20 -24.0497 2.00000 21 -23.7651 2.00000 22 -23.7651 2.00000 23 -23.3024 2.00000 24 -23.3024 2.00000 25 -23.0528 2.00000 26 -23.0528 2.00000 27 -22.1805 2.00000 28 -22.1804 2.00000 29 -21.8790 2.00000 30 -21.8789 2.00000 31 -21.4938 2.00000 32 -21.4936 2.00000 33 -21.1542 2.00000 34 -21.1541 2.00000 35 -20.3664 2.00000 36 -20.3663 2.00000 37 -20.3060 2.00000 38 -20.3059 2.00000 39 -20.0838 2.00000 40 -20.0837 2.00000 41 -14.4377 2.00000 42 -14.4377 2.00000 43 -14.2213 2.00000 44 -14.2213 2.00000 45 -13.9241 2.00000 46 -13.9241 2.00000 47 -13.5820 2.00000 48 -13.5820 2.00000 49 -13.0574 2.00000 50 -13.0574 2.00000 51 -12.8314 2.00000 52 -12.8314 2.00000 53 -12.5827 2.00000 54 -12.5827 2.00000 55 -11.6151 2.00000 56 -11.6151 2.00000 57 -11.5300 2.00000 58 -11.5300 2.00000 59 -11.4666 2.00000 60 -11.4666 2.00000 61 -11.2299 2.00000 62 -11.2299 2.00000 63 -10.9239 2.00000 64 -10.9239 2.00000 65 -10.8154 2.00000 66 -10.8154 2.00000 67 -10.7796 2.00000 68 -10.7795 2.00000 69 -10.6234 2.00000 70 -10.6234 2.00000 71 -10.4747 2.00000 72 -10.4747 2.00000 73 -10.0587 2.00000 74 -10.0587 2.00000 75 -9.8629 2.00000 76 -9.8629 2.00000 77 -9.7125 2.00000 78 -9.7125 2.00000 79 -9.6026 2.00000 80 -9.6026 2.00000 81 -9.5656 2.00000 82 -9.5655 2.00000 83 -9.4101 2.00000 84 -9.4100 2.00000 85 -8.9294 2.00000 86 -8.9293 2.00000 87 -8.6537 2.00000 88 -8.6537 2.00000 89 -8.5195 2.00000 90 -8.5195 2.00000 91 -8.4646 2.00000 92 -8.4646 2.00000 93 -8.3332 2.00000 94 -8.3332 2.00000 95 -8.1806 2.00000 96 -8.1806 2.00000 97 -8.0786 2.00000 98 -8.0786 2.00000 99 -7.9835 2.00000 100 -7.9834 2.00000 101 -7.8280 2.00000 102 -7.8280 2.00000 103 -7.7441 2.00000 104 -7.7441 2.00000 105 -7.6815 2.00000 106 -7.6815 2.00000 107 -7.5528 2.00000 108 -7.5527 2.00000 109 -7.5210 2.00000 110 -7.5210 2.00000 111 -7.4015 2.00000 112 -7.4015 2.00000 113 -7.2794 2.00000 114 -7.2794 2.00000 115 -7.0847 2.00000 116 -7.0846 2.00000 117 -6.8175 2.00000 118 -6.8174 2.00000 119 -6.7283 2.00000 120 -6.7283 2.00000 121 -6.6311 2.00000 122 -6.6311 2.00000 123 -6.4284 2.00000 124 -6.4284 2.00000 125 -6.1428 2.00000 126 -6.1428 2.00000 127 -5.9857 2.00000 128 -5.9857 2.00000 129 -5.8286 2.00000 130 -5.8286 2.00000 131 -5.7983 2.00000 132 -5.7983 2.00000 133 -5.4426 2.00000 134 -5.4425 2.00000 135 -5.2311 2.00000 136 -5.2311 2.00000 137 -4.8896 2.00000 138 -4.8895 2.00000 139 -4.6980 2.00000 140 -4.6980 2.00000 141 -4.4488 2.00000 142 -4.4488 2.00000 143 -4.3369 2.00000 144 -4.3368 2.00000 145 -4.1944 2.00000 146 -4.1944 2.00000 147 -3.9276 2.00000 148 -3.9275 2.00000 149 -3.8240 2.00000 150 -3.8239 2.00000 151 -3.7446 2.00000 152 -3.7445 2.00000 153 -3.3697 2.00000 154 -3.3696 2.00000 155 -2.4271 2.00000 156 -2.4270 2.00000 157 -2.1927 2.00000 158 -2.1925 2.00000 159 -1.9973 1.81660 160 -1.9971 1.81528 161 -1.8679 0.01984 162 -1.8679 0.01984 163 0.0146 0.00000 164 0.0146 0.00000 165 0.5919 0.00000 166 0.5919 0.00000 167 1.1227 0.00000 168 1.1227 0.00000 169 1.3069 0.00000 170 1.3069 0.00000 171 1.5541 0.00000 172 1.5541 0.00000 173 2.3504 0.00000 174 2.3504 0.00000 175 2.4191 0.00000 176 2.4191 0.00000 177 2.7219 0.00000 178 2.7219 0.00000 179 2.8416 0.00000 180 2.8416 0.00000 181 3.0481 0.00000 182 3.0481 0.00000 183 3.1174 0.00000 184 3.1175 0.00000 185 3.3261 0.00000 186 3.3261 0.00000 187 3.5711 0.00000 188 3.5711 0.00000 189 3.7885 0.00000 190 3.7885 0.00000 191 3.9008 0.00000 192 3.9008 0.00000 193 4.0530 0.00000 194 4.0530 0.00000 195 4.1723 0.00000 196 4.1724 0.00000 197 4.2746 0.00000 198 4.2746 0.00000 199 4.3600 0.00000 200 4.3600 0.00000 201 4.5978 0.00000 202 4.5978 0.00000 203 4.6828 0.00000 204 4.6829 0.00000 205 4.7662 0.00000 206 4.7662 0.00000 207 4.8827 0.00000 208 4.8827 0.00000 209 5.0793 0.00000 210 5.0793 0.00000 211 5.2660 0.00000 212 5.2660 0.00000 213 5.2999 0.00000 214 5.2999 0.00000 215 5.3961 0.00000 216 5.3961 0.00000 217 5.4890 0.00000 218 5.4891 0.00000 219 5.7057 0.00000 220 5.7057 0.00000 221 5.7496 0.00000 222 5.7497 0.00000 223 5.8359 0.00000 224 5.8359 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2245 2.00000 2 -28.2214 2.00000 3 -26.4839 2.00000 4 -26.4753 2.00000 5 -26.1357 2.00000 6 -26.1170 2.00000 7 -25.8955 2.00000 8 -25.8905 2.00000 9 -25.0481 2.00000 10 -24.9604 2.00000 11 -24.8512 2.00000 12 -24.7835 2.00000 13 -24.5765 2.00000 14 -24.5682 2.00000 15 -24.4479 2.00000 16 -24.4471 2.00000 17 -24.1997 2.00000 18 -24.1903 2.00000 19 -23.9926 2.00000 20 -23.9611 2.00000 21 -23.7663 2.00000 22 -23.7440 2.00000 23 -23.3133 2.00000 24 -23.3018 2.00000 25 -23.0544 2.00000 26 -23.0412 2.00000 27 -22.1822 2.00000 28 -22.1753 2.00000 29 -21.9049 2.00000 30 -21.8875 2.00000 31 -21.4926 2.00000 32 -21.4599 2.00000 33 -21.1859 2.00000 34 -21.1194 2.00000 35 -20.3758 2.00000 36 -20.3543 2.00000 37 -20.3278 2.00000 38 -20.3009 2.00000 39 -20.1198 2.00000 40 -20.0420 2.00000 41 -14.5903 2.00000 42 -14.4436 2.00000 43 -14.2347 2.00000 44 -14.2091 2.00000 45 -13.9207 2.00000 46 -13.9025 2.00000 47 -13.6297 2.00000 48 -13.5967 2.00000 49 -13.1933 2.00000 50 -13.0366 2.00000 51 -12.8658 2.00000 52 -12.7999 2.00000 53 -12.5668 2.00000 54 -12.4551 2.00000 55 -11.7006 2.00000 56 -11.6921 2.00000 57 -11.5001 2.00000 58 -11.4367 2.00000 59 -11.4248 2.00000 60 -11.3646 2.00000 61 -11.2104 2.00000 62 -11.0703 2.00000 63 -10.9523 2.00000 64 -10.9002 2.00000 65 -10.8582 2.00000 66 -10.7793 2.00000 67 -10.7710 2.00000 68 -10.7422 2.00000 69 -10.5858 2.00000 70 -10.5118 2.00000 71 -10.4670 2.00000 72 -10.4477 2.00000 73 -10.0265 2.00000 74 -9.9875 2.00000 75 -9.9693 2.00000 76 -9.9465 2.00000 77 -9.7287 2.00000 78 -9.7056 2.00000 79 -9.6708 2.00000 80 -9.5709 2.00000 81 -9.5668 2.00000 82 -9.5109 2.00000 83 -9.4084 2.00000 84 -9.3180 2.00000 85 -9.0482 2.00000 86 -8.9562 2.00000 87 -8.6826 2.00000 88 -8.6763 2.00000 89 -8.5438 2.00000 90 -8.5302 2.00000 91 -8.4514 2.00000 92 -8.4491 2.00000 93 -8.4092 2.00000 94 -8.2988 2.00000 95 -8.1914 2.00000 96 -8.1219 2.00000 97 -8.1188 2.00000 98 -8.0393 2.00000 99 -7.9991 2.00000 100 -7.9922 2.00000 101 -7.9122 2.00000 102 -7.9073 2.00000 103 -7.7650 2.00000 104 -7.7575 2.00000 105 -7.6458 2.00000 106 -7.5726 2.00000 107 -7.5538 2.00000 108 -7.5413 2.00000 109 -7.4945 2.00000 110 -7.4871 2.00000 111 -7.4664 2.00000 112 -7.3802 2.00000 113 -7.3480 2.00000 114 -7.3210 2.00000 115 -7.1741 2.00000 116 -7.0213 2.00000 117 -6.8269 2.00000 118 -6.7714 2.00000 119 -6.7527 2.00000 120 -6.7208 2.00000 121 -6.6679 2.00000 122 -6.5536 2.00000 123 -6.4430 2.00000 124 -6.3026 2.00000 125 -6.1753 2.00000 126 -6.1638 2.00000 127 -6.0704 2.00000 128 -6.0434 2.00000 129 -5.8889 2.00000 130 -5.8831 2.00000 131 -5.8169 2.00000 132 -5.7932 2.00000 133 -5.4974 2.00000 134 -5.3973 2.00000 135 -5.2147 2.00000 136 -5.1871 2.00000 137 -4.9034 2.00000 138 -4.8920 2.00000 139 -4.7822 2.00000 140 -4.7680 2.00000 141 -4.4550 2.00000 142 -4.4492 2.00000 143 -4.3055 2.00000 144 -4.3001 2.00000 145 -4.1946 2.00000 146 -4.1596 2.00000 147 -3.9423 2.00000 148 -3.9212 2.00000 149 -3.8508 2.00000 150 -3.8141 2.00000 151 -3.7520 2.00000 152 -3.7343 2.00000 153 -3.3786 2.00000 154 -3.3499 2.00000 155 -2.4535 2.00000 156 -2.4076 2.00000 157 -2.1946 2.00000 158 -2.1715 2.00000 159 -2.0064 1.88770 160 -1.9927 1.77005 161 -1.5527 0.00000 162 -1.4966 0.00000 163 -0.5400 0.00000 164 -0.3962 0.00000 165 0.4210 0.00000 166 0.5510 0.00000 167 1.1128 0.00000 168 1.1393 0.00000 169 1.5786 0.00000 170 1.6438 0.00000 171 1.7205 0.00000 172 1.7859 0.00000 173 2.2616 0.00000 174 2.3084 0.00000 175 2.5087 0.00000 176 2.5181 0.00000 177 2.6913 0.00000 178 2.7009 0.00000 179 2.7674 0.00000 180 2.8295 0.00000 181 3.0098 0.00000 182 3.0643 0.00000 183 3.2147 0.00000 184 3.3068 0.00000 185 3.3243 0.00000 186 3.4042 0.00000 187 3.4892 0.00000 188 3.5214 0.00000 189 3.6461 0.00000 190 3.6741 0.00000 191 3.7605 0.00000 192 3.9271 0.00000 193 3.9823 0.00000 194 3.9853 0.00000 195 4.1529 0.00000 196 4.1758 0.00000 197 4.2666 0.00000 198 4.3171 0.00000 199 4.4345 0.00000 200 4.4807 0.00000 201 4.5335 0.00000 202 4.6143 0.00000 203 4.6623 0.00000 204 4.7642 0.00000 205 4.8265 0.00000 206 4.9041 0.00000 207 4.9406 0.00000 208 4.9787 0.00000 209 5.0737 0.00000 210 5.1525 0.00000 211 5.1855 0.00000 212 5.2102 0.00000 213 5.3005 0.00000 214 5.3472 0.00000 215 5.3784 0.00000 216 5.4653 0.00000 217 5.5513 0.00000 218 5.6113 0.00000 219 5.6520 0.00000 220 5.7058 0.00000 221 5.7447 0.00000 222 5.7488 0.00000 223 5.8604 0.00000 224 5.8902 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.679 -0.000 0.002 -0.001 -0.000 0.007 -0.004 9.679 30.942 -0.001 0.013 -0.007 -0.001 0.027 -0.014 -0.000 -0.001 6.922 0.001 -0.000 10.354 0.002 -0.001 0.002 0.013 0.001 6.923 0.001 0.002 10.356 0.002 -0.001 -0.007 -0.000 0.001 6.922 -0.001 0.002 10.352 -0.000 -0.001 10.354 0.002 -0.001 14.569 0.002 -0.001 0.007 0.027 0.002 10.356 0.002 0.002 14.571 0.004 -0.004 -0.014 -0.001 0.002 10.352 -0.001 0.004 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.001 0.002 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.010 0.002 -0.000 0.011 0.002 0.001 0.004 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.001 -0.002 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.003 -0.049 0.027 -0.000 0.006 -0.004 0.004 0.002 -0.007 -0.025 0.015 -0.042 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 -0.000 0.001 -0.010 0.000 -0.000 0.003 -0.001 0.002 -0.002 -0.008 -0.049 0.002 -0.000 0.100 -0.014 0.000 -0.011 0.002 -0.003 0.002 -0.001 0.016 -0.011 0.027 -0.002 0.001 -0.014 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.006 -0.022 0.002 -0.000 0.000 -0.010 0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 0.006 -0.000 0.000 -0.011 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.003 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.007 0.003 0.008 0.012 0.002 -0.000 -0.001 0.002 -0.001 0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.007 0.000 0.002 -0.001 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.025 0.001 -0.002 0.016 -0.022 0.000 -0.002 0.002 0.008 0.003 -0.013 0.042 -0.007 0.015 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289666 Edisp (eV): -5.07733 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77971.74654 77798.77854-84438.89667 -130.66899 656.58158 67.19142 Hartree 82652.24619 82840.39601-76892.52833 -104.57164 350.45015 120.60081 E(xc) -1467.88160 -1470.19434 -1472.03528 -0.36411 1.74710 -0.16358 Local ************************156986.63406 238.18809 -936.72778 -217.33960 n-local -844.45890 -841.46162 -849.48239 0.46492 2.17176 -0.56292 augment 202.87359 213.78251 218.51783 -0.32631 -4.76022 2.07944 Kinetic 6006.85570 6155.20769 6234.91580 -4.02124 -69.67208 29.53336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.53193 -6.73457 -5.93896 -0.04464 0.27063 0.01016 ------------------------------------------------------------------------------------- Total 0.47154 -3.47963 -6.07529 -1.34391 0.06114 1.34909 in kB 0.40704 -3.00363 -5.24420 -1.16007 0.05277 1.16453 external pressure = -2.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.892E+01 -.108E+01 0.139E+03 -.809E+01 0.108E+01 -.141E+03 -.976E+00 0.740E-01 0.168E+01 -.179E-03 0.971E-03 0.368E-02 0.892E+01 -.108E+01 0.139E+03 -.809E+01 0.108E+01 -.141E+03 -.976E+00 0.740E-01 0.168E+01 0.630E-04 -.334E-03 0.340E-02 -.976E+00 0.259E+00 -.277E+03 0.447E+00 0.684E-01 0.275E+03 0.586E+00 -.124E+00 0.161E+01 -.786E-04 0.215E-03 0.311E-02 -.976E+00 0.259E+00 -.277E+03 0.447E+00 0.684E-01 0.275E+03 0.586E+00 -.124E+00 0.161E+01 -.784E-04 0.189E-03 0.309E-02 0.759E+01 -.194E+02 -.288E+03 -.821E+01 0.210E+02 0.283E+03 0.546E+00 -.179E+01 0.564E+01 0.254E-02 0.282E-02 -.974E-02 0.718E+01 0.166E+02 0.992E+03 -.824E+01 -.181E+02 -.998E+03 0.125E+01 0.132E+01 0.609E+01 -.388E-02 0.578E-02 -.120E-02 0.759E+01 -.194E+02 -.288E+03 -.821E+01 0.210E+02 0.283E+03 0.546E+00 -.179E+01 0.564E+01 0.251E-02 0.260E-02 -.102E-01 0.718E+01 0.166E+02 0.992E+03 -.824E+01 -.181E+02 -.998E+03 0.125E+01 0.132E+01 0.609E+01 -.476E-02 0.500E-02 0.598E-02 -.181E+03 0.105E+03 -.272E+03 0.215E+03 -.126E+03 0.269E+03 -.337E+02 0.209E+02 0.262E+01 0.299E-04 -.582E-03 -.221E-02 0.200E+03 -.176E+03 0.110E+04 -.229E+03 0.208E+03 -.111E+04 0.295E+02 -.322E+02 0.141E+02 0.774E-03 -.692E-02 0.911E-02 -.181E+03 0.105E+03 -.272E+03 0.215E+03 -.126E+03 0.269E+03 -.337E+02 0.209E+02 0.262E+01 -.186E-04 -.622E-03 -.171E-02 0.200E+03 -.176E+03 0.110E+04 -.229E+03 0.208E+03 -.111E+04 0.295E+02 -.322E+02 0.141E+02 0.637E-02 -.145E-01 0.805E-02 0.994E+01 -.953E+02 -.785E+03 -.122E+02 0.109E+03 0.817E+03 0.232E+01 -.142E+02 -.328E+02 0.186E-03 -.227E-02 0.836E-02 -.144E+01 0.206E+03 0.128E+04 0.207E+01 -.241E+03 -.132E+04 -.669E+00 0.354E+02 0.399E+02 -.300E-02 0.100E-01 0.105E-01 0.994E+01 -.953E+02 -.785E+03 -.122E+02 0.109E+03 0.817E+03 0.232E+01 -.142E+02 -.328E+02 0.200E-03 -.241E-02 0.823E-02 -.144E+01 0.206E+03 0.128E+04 0.207E+01 -.241E+03 -.132E+04 -.669E+00 0.354E+02 0.399E+02 -.325E-02 0.243E-02 0.843E-02 -.106E+02 -.170E+03 0.141E+03 0.128E+02 0.201E+03 -.181E+03 -.218E+01 -.316E+02 0.392E+02 -.615E-02 0.197E-02 0.940E-02 0.592E+02 0.121E+03 0.537E+03 -.663E+02 -.136E+03 -.507E+03 0.717E+01 0.152E+02 -.295E+02 0.571E-02 0.564E-02 0.440E-02 -.106E+02 -.170E+03 0.141E+03 0.128E+02 0.201E+03 -.181E+03 -.218E+01 -.316E+02 0.392E+02 -.625E-02 0.107E-02 0.911E-02 0.592E+02 0.121E+03 0.537E+03 -.663E+02 -.136E+03 -.507E+03 0.717E+01 0.152E+02 -.295E+02 0.416E-02 0.832E-03 0.101E-01 0.184E+03 0.128E+03 -.248E+03 -.217E+03 -.155E+03 0.243E+03 0.329E+02 0.269E+02 0.487E+01 0.349E-03 -.299E-02 0.247E-02 -.256E+03 -.809E+02 0.999E+03 0.292E+03 0.972E+02 -.100E+04 -.367E+02 -.163E+02 0.273E+01 -.115E-01 -.565E-02 0.354E-02 0.184E+03 0.128E+03 -.248E+03 -.217E+03 -.155E+03 0.243E+03 0.329E+02 0.269E+02 0.487E+01 0.288E-03 -.291E-02 0.188E-02 -.256E+03 -.809E+02 0.999E+03 0.292E+03 0.972E+02 -.100E+04 -.367E+02 -.163E+02 0.273E+01 -.561E-02 -.246E-02 0.530E-02 -.217E+02 -.263E+02 0.221E+03 0.629E+01 0.342E+02 -.259E+03 0.154E+02 -.810E+01 0.370E+02 -.463E-02 -.291E-02 0.435E-02 0.314E+02 0.312E+02 0.573E+03 -.250E+02 -.435E+02 -.545E+03 -.625E+01 0.122E+02 -.280E+02 -.259E-02 -.150E-02 0.118E-01 -.217E+02 -.263E+02 0.221E+03 0.629E+01 0.342E+02 -.259E+03 0.154E+02 -.810E+01 0.370E+02 -.496E-02 -.465E-02 0.488E-02 0.314E+02 0.312E+02 0.573E+03 -.250E+02 -.435E+02 -.545E+03 -.625E+01 0.122E+02 -.280E+02 0.971E-03 -.740E-02 0.110E-01 -.340E+02 0.456E+02 0.641E+02 0.705E+02 -.635E+02 -.667E+02 -.364E+02 0.179E+02 0.248E+01 -.149E-02 -.339E-02 0.186E-02 0.438E+02 -.602E+02 0.773E+03 -.699E+02 0.718E+02 -.765E+03 0.263E+02 -.116E+02 -.804E+01 -.714E-02 -.455E-02 0.306E-02 -.340E+02 0.456E+02 0.641E+02 0.705E+02 -.635E+02 -.667E+02 -.364E+02 0.179E+02 0.248E+01 -.173E-02 -.192E-02 0.144E-02 0.438E+02 -.602E+02 0.773E+03 -.699E+02 0.718E+02 -.765E+03 0.263E+02 -.116E+02 -.804E+01 -.465E-02 0.411E-02 0.294E-02 0.448E+02 -.158E+02 0.202E+03 -.618E+02 0.337E+02 -.173E+03 0.168E+02 -.181E+02 -.290E+02 0.349E-02 0.445E-02 0.802E-02 -.356E+02 -.432E+01 0.502E+03 0.206E+02 -.113E+02 -.476E+03 0.149E+02 0.156E+02 -.254E+02 -.230E-02 -.874E-03 0.336E-02 0.448E+02 -.158E+02 0.202E+03 -.618E+02 0.337E+02 -.173E+03 0.168E+02 -.181E+02 -.290E+02 0.342E-02 0.331E-02 0.506E-02 -.356E+02 -.432E+01 0.502E+03 0.206E+02 -.113E+02 -.476E+03 0.149E+02 0.156E+02 -.254E+02 0.183E-03 -.228E-02 0.621E-02 0.109E+02 0.118E+02 -.751E+03 -.243E+02 -.116E+02 0.777E+03 0.137E+02 -.350E+00 -.257E+02 0.106E-02 -.137E-02 0.222E-02 -.256E+02 -.894E+01 -.107E+04 0.720E+01 0.419E+02 0.108E+04 0.182E+02 -.328E+02 -.174E+02 0.363E-02 -.198E-02 0.141E-01 0.109E+02 0.118E+02 -.751E+03 -.243E+02 -.116E+02 0.777E+03 0.137E+02 -.350E+00 -.257E+02 0.104E-02 -.152E-02 0.232E-02 -.256E+02 -.894E+01 -.107E+04 0.720E+01 0.419E+02 0.108E+04 0.182E+02 -.328E+02 -.174E+02 0.360E-02 -.199E-02 0.141E-01 0.492E+01 -.215E+02 -.798E+03 0.806E+01 0.223E+02 0.828E+03 -.130E+02 -.712E+00 -.301E+02 0.253E-02 0.259E-02 -.260E-02 -.206E+02 0.308E+01 -.102E+04 0.547E+02 0.978E+01 0.103E+04 -.341E+02 -.130E+02 -.384E+01 0.123E-02 0.408E-02 0.115E-01 0.492E+01 -.215E+02 -.798E+03 0.806E+01 0.223E+02 0.828E+03 -.130E+02 -.712E+00 -.301E+02 0.250E-02 0.273E-02 -.263E-02 -.206E+02 0.308E+01 -.102E+04 0.547E+02 0.978E+01 0.103E+04 -.341E+02 -.130E+02 -.384E+01 0.122E-02 0.409E-02 0.116E-01 0.163E+02 -.649E+02 -.106E+04 -.186E+02 0.911E+02 0.103E+04 0.229E+01 -.263E+02 0.348E+02 0.183E-02 -.235E-02 0.119E-01 -.538E+01 0.461E+01 -.484E+03 0.686E+01 0.615E+00 0.513E+03 -.154E+01 -.527E+01 -.287E+02 0.198E-02 0.591E-02 -.253E-02 0.163E+02 -.649E+02 -.106E+04 -.186E+02 0.911E+02 0.103E+04 0.229E+01 -.263E+02 0.348E+02 0.182E-02 -.231E-02 0.119E-01 -.538E+01 0.461E+01 -.484E+03 0.686E+01 0.615E+00 0.513E+03 -.154E+01 -.527E+01 -.287E+02 0.199E-02 0.598E-02 -.221E-02 0.166E+01 -.312E+02 -.440E+02 -.329E+01 0.355E+02 0.508E+02 0.159E+01 -.431E+01 -.680E+01 -.166E-03 -.103E-03 -.236E-03 0.482E+00 0.138E+02 0.177E+03 0.154E+01 -.165E+02 -.182E+03 -.218E+01 0.270E+01 0.528E+01 0.244E-04 0.748E-04 0.106E-02 0.166E+01 -.312E+02 -.440E+02 -.329E+01 0.355E+02 0.508E+02 0.159E+01 -.431E+01 -.680E+01 -.188E-03 -.229E-03 -.114E-03 0.481E+00 0.138E+02 0.177E+03 0.154E+01 -.165E+02 -.182E+03 -.218E+01 0.270E+01 0.528E+01 0.113E-02 -.127E-02 0.574E-03 -.540E+02 0.357E+02 0.171E+02 0.602E+02 -.410E+02 -.155E+02 -.617E+01 0.531E+01 -.152E+01 -.153E-03 -.262E-04 0.927E-03 0.407E+02 -.234E+02 0.123E+03 -.459E+02 0.284E+02 -.125E+03 0.514E+01 -.492E+01 0.174E+01 -.911E-04 0.626E-03 0.133E-02 -.540E+02 0.357E+02 0.171E+02 0.602E+02 -.410E+02 -.155E+02 -.617E+01 0.531E+01 -.152E+01 -.249E-03 -.315E-03 0.983E-03 0.407E+02 -.234E+02 0.123E+03 -.459E+02 0.284E+02 -.125E+03 0.514E+01 -.492E+01 0.174E+01 0.443E-03 -.765E-03 0.190E-02 0.579E+02 0.294E+02 0.325E+02 -.652E+02 -.329E+02 -.338E+02 0.729E+01 0.362E+01 0.121E+01 0.527E-03 0.683E-04 0.762E-03 -.363E+02 -.243E+02 0.124E+03 0.425E+02 0.281E+02 -.124E+03 -.615E+01 -.370E+01 -.949E-01 -.976E-03 -.566E-03 0.150E-02 0.579E+02 0.294E+02 0.325E+02 -.652E+02 -.329E+02 -.338E+02 0.729E+01 0.362E+01 0.121E+01 0.475E-03 0.321E-03 0.755E-03 -.363E+02 -.243E+02 0.124E+03 0.425E+02 0.281E+02 -.124E+03 -.615E+01 -.370E+01 -.949E-01 0.142E-04 0.770E-03 0.103E-02 0.185E+02 -.536E+02 -.152E+02 -.200E+02 0.610E+02 0.179E+02 0.142E+01 -.747E+01 -.275E+01 0.625E-04 -.104E-02 -.294E-03 -.169E+02 0.291E+02 0.183E+03 0.180E+02 -.354E+02 -.187E+03 -.116E+01 0.623E+01 0.415E+01 -.111E-02 -.938E-03 0.117E-02 0.185E+02 -.536E+02 -.152E+02 -.200E+02 0.610E+02 0.179E+02 0.142E+01 -.747E+01 -.275E+01 0.280E-04 -.867E-03 -.433E-03 -.169E+02 0.291E+02 0.183E+03 0.180E+02 -.354E+02 -.187E+03 -.116E+01 0.623E+01 0.415E+01 -.432E-03 0.983E-03 0.124E-02 -.642E+02 0.129E+01 0.693E+02 0.720E+02 -.207E+01 -.714E+02 -.755E+01 0.837E+00 0.230E+01 0.562E-03 0.162E-03 0.175E-02 0.966E+00 -.315E+01 0.165E+03 -.428E+01 0.382E+01 -.170E+03 0.319E+01 -.660E+00 0.549E+01 0.114E-03 -.293E-03 0.234E-02 -.642E+02 0.129E+01 0.693E+02 0.720E+02 -.207E+01 -.714E+02 -.755E+01 0.837E+00 0.230E+01 0.372E-03 -.207E-04 0.111E-02 0.965E+00 -.315E+01 0.165E+03 -.428E+01 0.382E+01 -.170E+03 0.319E+01 -.660E+00 0.549E+01 0.117E-02 -.541E-03 0.339E-02 0.340E+02 0.398E+02 0.826E+02 -.370E+02 -.445E+02 -.866E+02 0.299E+01 0.478E+01 0.398E+01 -.108E-04 0.148E-03 0.197E-02 -.618E+02 -.393E+02 0.102E+03 0.688E+02 0.435E+02 -.103E+03 -.697E+01 -.414E+01 0.785E+00 -.732E-03 -.568E-03 0.177E-02 0.340E+02 0.398E+02 0.826E+02 -.370E+02 -.445E+02 -.866E+02 0.299E+01 0.478E+01 0.398E+01 0.762E-04 0.112E-03 0.105E-02 -.618E+02 -.393E+02 0.102E+03 0.688E+02 0.435E+02 -.103E+03 -.697E+01 -.414E+01 0.785E+00 -.676E-03 -.521E-03 0.207E-02 0.684E+01 -.177E+02 -.554E+02 -.814E+01 0.219E+02 0.505E+02 0.118E+01 -.411E+01 0.480E+01 -.719E-04 0.466E-03 -.735E-03 0.250E+02 0.778E+02 -.177E+03 -.277E+02 -.856E+02 0.177E+03 0.283E+01 0.774E+01 -.962E-01 0.123E-03 0.630E-04 0.259E-02 0.684E+01 -.177E+02 -.554E+02 -.814E+01 0.219E+02 0.505E+02 0.118E+01 -.411E+01 0.480E+01 -.782E-04 0.441E-03 -.708E-03 0.250E+02 0.778E+02 -.177E+03 -.277E+02 -.856E+02 0.177E+03 0.283E+01 0.774E+01 -.962E-01 0.122E-03 0.643E-04 0.259E-02 -.393E+02 0.190E+02 -.929E+02 0.444E+02 -.227E+02 0.910E+02 -.519E+01 0.369E+01 0.196E+01 -.497E-04 0.101E-04 0.277E-03 -.752E+02 0.113E+01 -.144E+03 0.828E+02 -.132E+01 0.140E+03 -.760E+01 0.160E+00 0.317E+01 -.196E-03 -.136E-04 0.252E-02 -.393E+02 0.190E+02 -.929E+02 0.444E+02 -.227E+02 0.910E+02 -.519E+01 0.369E+01 0.196E+01 -.528E-04 -.188E-04 0.280E-03 -.752E+02 0.113E+01 -.144E+03 0.828E+02 -.132E+01 0.140E+03 -.760E+01 0.160E+00 0.317E+01 -.196E-03 -.153E-04 0.251E-02 0.386E+02 0.182E+02 -.109E+03 -.438E+02 -.218E+02 0.108E+03 0.527E+01 0.376E+01 0.170E+01 0.734E-03 0.466E-03 0.343E-03 0.711E+02 -.179E+02 -.215E+03 -.784E+02 0.195E+02 0.219E+03 0.718E+01 -.157E+01 -.385E+01 -.727E-03 0.307E-03 0.320E-02 0.386E+02 0.182E+02 -.109E+03 -.438E+02 -.218E+02 0.108E+03 0.527E+01 0.376E+01 0.170E+01 0.729E-03 0.490E-03 0.345E-03 0.711E+02 -.179E+02 -.215E+03 -.784E+02 0.195E+02 0.219E+03 0.718E+01 -.157E+01 -.385E+01 -.725E-03 0.307E-03 0.321E-02 -.571E+00 -.335E+02 -.559E+02 0.160E+01 0.382E+02 0.505E+02 -.887E+00 -.485E+01 0.555E+01 0.887E-05 -.501E-03 0.255E-03 0.186E+01 0.487E+02 -.123E+03 -.321E+01 -.545E+02 0.119E+03 0.124E+01 0.581E+01 0.411E+01 -.422E-05 -.323E-03 0.141E-02 -.571E+00 -.335E+02 -.559E+02 0.160E+01 0.382E+02 0.505E+02 -.887E+00 -.485E+01 0.555E+01 0.322E-05 -.472E-03 0.231E-03 0.186E+01 0.487E+02 -.123E+03 -.321E+01 -.545E+02 0.119E+03 0.124E+01 0.581E+01 0.411E+01 -.613E-05 -.328E-03 0.142E-02 0.670E+02 0.195E+02 -.229E+03 -.733E+02 -.216E+02 0.234E+03 0.629E+01 0.229E+01 -.472E+01 -.258E-03 -.304E-03 0.266E-02 0.372E+02 0.706E+01 -.144E+02 -.436E+02 -.799E+01 0.101E+02 0.645E+01 0.996E+00 0.434E+01 -.618E-03 0.165E-03 -.105E-02 0.670E+02 0.195E+02 -.229E+03 -.733E+02 -.216E+02 0.234E+03 0.629E+01 0.229E+01 -.472E+01 -.258E-03 -.301E-03 0.266E-02 0.372E+02 0.706E+01 -.144E+02 -.436E+02 -.799E+01 0.101E+02 0.645E+01 0.996E+00 0.434E+01 -.624E-03 0.181E-03 -.975E-03 -.684E+02 0.162E+02 -.222E+03 0.753E+02 -.188E+02 0.226E+03 -.693E+01 0.253E+01 -.366E+01 0.160E-03 0.121E-03 0.256E-02 -.326E+02 0.966E+01 -.155E+02 0.387E+02 -.111E+02 0.112E+02 -.610E+01 0.144E+01 0.430E+01 0.182E-03 0.200E-03 -.678E-03 -.684E+02 0.162E+02 -.222E+03 0.753E+02 -.188E+02 0.226E+03 -.693E+01 0.253E+01 -.366E+01 0.162E-03 0.117E-03 0.256E-02 -.326E+02 0.966E+01 -.155E+02 0.387E+02 -.111E+02 0.112E+02 -.610E+01 0.144E+01 0.430E+01 0.177E-03 0.184E-03 -.760E-03 ----------------------------------------------------------------------------------------------- -.230E+02 0.102E+03 0.684E+02 0.469E-12 -.229E-12 -.233E-11 0.230E+02 -.102E+03 -.687E+02 -.198E-01 -.935E-02 0.281E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10796 -0.10547 15.17119 -0.125058 0.073552 0.097577 3.49728 4.84483 15.17119 -0.125058 0.073552 0.097577 6.77556 9.11318 21.15738 0.048503 0.185703 -0.239464 3.17033 4.16289 21.15738 0.048503 0.185703 -0.239464 3.16785 8.07121 18.65594 -0.071465 -0.129574 0.688329 3.87791 1.78428 12.51015 0.186929 -0.121821 0.072742 6.77308 3.12092 18.65594 -0.071465 -0.129574 0.688329 0.27267 6.73458 12.51015 0.186929 -0.121821 0.072742 0.80743 2.27559 18.70472 0.056280 0.151740 0.072118 6.49152 7.81436 12.31232 -0.017367 -0.043277 0.030032 4.41267 7.22588 18.70472 0.056280 0.151740 0.072118 2.88629 2.86407 12.31232 -0.017367 -0.043277 0.030032 3.07593 8.82605 20.00414 0.062351 -0.337064 -0.262532 3.89207 0.80289 11.44451 -0.043799 0.057570 0.206662 6.68116 3.87575 20.00414 0.062351 -0.337064 -0.262532 0.28684 5.75319 11.44451 -0.043799 0.057570 0.206662 3.23244 8.99844 17.55383 0.007455 0.236402 -0.221310 3.55442 1.09024 13.87866 0.117312 0.044037 -0.125037 6.83767 4.04815 17.55383 0.007455 0.236402 -0.221310 -0.05082 6.04054 13.87866 0.117312 0.044037 -0.125037 1.99842 7.14706 18.60869 -0.046732 0.122166 0.081913 5.24369 2.40789 12.71478 -0.136639 -0.020314 -0.095276 5.60366 2.19676 18.60869 -0.046732 0.122166 0.081913 1.63846 7.35818 12.71478 -0.136639 -0.020314 -0.095276 1.42322 0.85070 16.35454 0.004279 -0.145602 -0.037535 5.37699 8.99702 14.30824 0.174089 -0.042361 -0.047672 5.02846 5.80099 16.35454 0.004279 -0.145602 -0.037535 1.77175 4.04672 14.30824 0.174089 -0.042361 -0.047672 2.30182 4.91082 16.98653 0.019468 -0.019096 -0.043684 4.83539 4.82685 13.74037 0.139449 -0.022986 -0.148374 5.90705 -0.03948 16.98653 0.019468 -0.019096 -0.043684 1.23015 9.77715 13.74037 0.139449 -0.022986 -0.148374 0.59844 7.85304 15.74606 -0.270454 -0.216153 -0.053431 6.70908 1.93654 14.74795 -0.069983 -0.016500 0.193221 4.20367 2.90274 15.74606 -0.270454 -0.216153 -0.053431 3.10385 6.88684 14.74795 -0.069983 -0.016500 0.193221 1.07017 0.50496 20.50937 0.222952 -0.121799 0.301632 1.12541 8.05928 22.42831 -0.130138 0.102965 -0.250709 4.67541 5.45526 20.50937 0.222952 -0.121799 0.301632 4.73065 3.10899 22.42831 -0.130138 0.102965 -0.250709 1.53978 5.32965 20.66069 -0.028265 0.018651 -0.181915 1.96652 2.63299 21.99532 0.053785 -0.079323 -0.000493 5.14502 0.37935 20.66069 -0.028265 0.018651 -0.181915 5.57176 7.58329 21.99532 0.053785 -0.079323 -0.000493 3.12825 5.33151 23.05089 0.032443 -0.123544 -0.090583 3.26905 3.03874 19.48406 -0.058800 -0.028417 0.065702 6.73348 0.38121 23.05089 0.032443 -0.123544 -0.090583 6.87428 7.98904 19.48406 -0.058800 -0.028417 0.065702 1.24789 1.34438 17.17814 -0.060931 0.014656 -0.020170 5.73559 8.56407 13.44503 -0.141747 -0.034753 0.123239 4.85312 6.29468 17.17814 -0.060931 0.014656 -0.020170 2.13036 3.61378 13.44503 -0.141747 -0.034753 0.123239 2.14938 0.23021 16.56036 0.000963 0.014624 0.038191 4.68172 9.67398 14.05671 0.016075 0.073826 -0.050321 5.75461 5.18050 16.56036 0.000963 0.014624 0.038191 1.07649 4.72369 14.05671 0.016075 0.073826 -0.050321 1.42352 4.49952 16.84935 0.040474 0.049672 -0.088868 5.70095 5.33092 13.75366 0.041480 0.098369 0.026724 5.02876 9.44982 16.84935 0.040474 0.049672 -0.088868 2.09571 0.38063 13.75366 0.041480 0.098369 0.026724 2.10931 5.81470 17.31951 -0.021304 -0.080054 -0.046965 5.00056 4.00508 13.20733 -0.029672 -0.086991 -0.162025 5.71454 0.86441 17.31951 -0.021304 -0.080054 -0.046965 1.39532 8.95538 13.20733 -0.029672 -0.086991 -0.162025 1.53449 7.74690 15.45286 0.164941 0.089635 0.142204 6.19940 2.05650 13.86671 -0.135644 -0.009224 -0.165184 5.13972 2.79660 15.45286 0.164941 0.089635 0.142204 2.59417 7.00680 13.86671 -0.135644 -0.009224 -0.165184 0.17259 7.15093 15.14651 -0.021752 0.112057 -0.001940 0.33655 2.43732 14.64138 0.015303 0.071809 -0.025208 3.77782 2.20063 15.14651 -0.021752 0.112057 -0.001940 3.94178 7.38762 14.64138 0.015303 0.071809 -0.025208 0.89114 1.15734 19.74468 -0.132044 0.006381 -0.088595 0.80861 7.13314 22.43208 0.105287 -0.041659 -0.049836 4.49638 6.10764 19.74468 -0.132044 0.006381 -0.088595 4.41385 2.18285 22.43208 0.105287 -0.041659 -0.049836 1.86069 9.84190 20.20071 -0.075406 -0.011299 0.102324 2.02746 8.01897 22.05007 -0.033822 -0.013693 -0.239987 5.46592 4.89160 20.20071 -0.075406 -0.011299 0.102324 5.63270 3.06868 22.05007 -0.033822 -0.013693 -0.239987 0.74232 4.76029 20.38643 0.082649 0.113832 0.005660 1.11870 2.81145 22.43891 -0.031136 0.042996 0.057394 4.34755 -0.19000 20.38643 0.082649 0.113832 0.005660 4.72393 7.76175 22.43891 -0.031136 0.042996 0.057394 1.65493 5.97695 19.90451 0.154681 -0.081192 0.171984 1.77193 1.82597 21.42547 -0.080953 0.012998 -0.022258 5.26017 1.02665 19.90451 0.154681 -0.081192 0.171984 5.37716 6.77626 21.42547 -0.080953 0.012998 -0.022258 2.39219 5.04361 23.62659 0.006571 0.092128 0.055514 2.45894 2.90950 18.93024 0.013793 0.076941 0.091404 5.99742 0.09332 23.62659 0.006571 0.092128 0.055514 6.06418 7.85980 18.93024 0.013793 0.076941 0.091404 0.33269 0.07097 23.50599 -0.014143 -0.030183 0.058067 0.46059 7.80118 18.91863 0.009741 -0.005832 0.076738 3.93793 5.02126 23.50599 -0.014143 -0.030183 0.058067 4.06583 2.85089 18.91863 0.009741 -0.005832 0.076738 ----------------------------------------------------------------------------------- total drift: 0.001116 0.003138 -0.006351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4081139301 eV energy without entropy= -503.3816730827 energy(sigma->0) = -503.39489351 d Force = 0.2611933E-01[ 0.129E-02, 0.509E-01] d Energy = 0.2597271E-01 0.147E-03 d Force = 0.3221863E+02[ 0.326E+02, 0.318E+02] d Ewald = 0.3221818E+02 0.445E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2314918E-01 (-0.1573504E+01) number of electron 319.9999986 magnetization augmentation part 24.2554298 magnetization free energy = -0.498353928868E+03 energy without entropy= -0.498330255229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3265448E-01 (-0.3407436E-01) number of electron 319.9999986 magnetization augmentation part 24.2280890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.498386583353E+03 energy without entropy= -0.498350700175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.7613728E-02 (-0.4565679E-02) number of electron 319.9999986 magnetization augmentation part 24.2713346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.0460 0.3635 free energy = -0.498394197081E+03 energy without entropy= -0.498375285151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.4140588E-02 (-0.1879125E-01) number of electron 319.9999986 magnetization augmentation part 24.2638625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6197 1.1427 0.4985 0.2181 free energy = -0.498398337669E+03 energy without entropy= -0.498380660936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1298030E-01 (-0.2235770E-02) number of electron 319.9999986 magnetization augmentation part 24.2599552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 1.6720 0.8300 0.7174 0.2062 free energy = -0.498385357368E+03 energy without entropy= -0.498364512194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1054498E-02 (-0.5163100E-03) number of electron 319.9999986 magnetization augmentation part 24.2305029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 1.9588 1.0386 0.5422 0.5422 0.2089 free energy = -0.498384302870E+03 energy without entropy= -0.498350488142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2344495E-03 (-0.1695119E-02) number of electron 319.9999986 magnetization augmentation part 24.2607320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 2.1908 0.9970 0.7566 0.5032 0.5032 0.2114 free energy = -0.498384537320E+03 energy without entropy= -0.498363622902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1116426E-02 (-0.2475353E-03) number of electron 319.9999986 magnetization augmentation part 24.2584902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 2.4386 1.1689 1.1689 0.6275 0.4983 0.4983 0.2116 free energy = -0.498383420894E+03 energy without entropy= -0.498361137417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3853177E-03 (-0.4019219E-04) number of electron 319.9999986 magnetization augmentation part 24.2499405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 2.4625 1.3620 1.3620 0.7136 0.7136 0.2116 0.4730 0.4730 free energy = -0.498383035576E+03 energy without entropy= -0.498356378435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6345651E-04 (-0.2827264E-03) number of electron 319.9999986 magnetization augmentation part 24.2485039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 2.5703 1.5834 1.3203 0.8453 0.8453 0.2117 0.5258 0.4880 0.4880 free energy = -0.498383099033E+03 energy without entropy= -0.498355699094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1120371E-03 (-0.1042286E-03) number of electron 319.9999986 magnetization augmentation part 24.2492188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 2.8591 2.2481 1.2006 1.2006 0.9233 0.8098 0.2117 0.4884 0.4884 0.4730 free energy = -0.498382986996E+03 energy without entropy= -0.498355850268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2519347E-04 (-0.3328430E-05) number of electron 319.9999986 magnetization augmentation part 24.2513034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 2.9638 2.1336 1.3456 1.3456 0.2117 0.9229 0.4874 0.4874 0.7762 0.7762 0.4782 free energy = -0.498382961802E+03 energy without entropy= -0.498356810873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1536591E-05 (-0.7652585E-06) number of electron 319.9999986 magnetization augmentation part 24.2513034 magnetization free energy = -0.498382963339E+03 energy without entropy= -0.498356847653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4390 2 -41.4391 3 -44.8790 4 -44.8790 5 -99.8342 6 -96.0769 7 -99.8342 8 -96.0771 9 -79.6799 10 -75.8419 11 -79.6799 12 -75.8421 13 -79.6832 14 -75.4819 15 -79.6832 16 -75.4816 17 -79.1619 18 -76.1136 19 -79.1619 20 -76.1136 21 -79.5248 22 -76.0235 23 -79.5248 24 -76.0233 25 -78.2962 26 -76.9729 27 -78.2963 28 -76.9729 29 -78.6168 30 -76.4066 31 -78.6168 32 -76.4066 33 -77.3921 34 -77.3957 35 -77.3920 36 -77.3958 37 -80.4097 38 -81.5032 39 -80.4097 40 -81.5032 41 -80.2244 42 -81.2678 43 -80.2244 44 -81.2678 45 -81.8116 46 -79.9140 47 -81.8116 48 -79.9140 49 -42.2423 50 -39.6165 51 -42.2423 52 -39.6165 53 -42.0867 54 -40.1055 55 -42.0867 56 -40.1055 57 -42.3329 58 -39.6040 59 -42.3329 60 -39.6039 61 -42.3533 62 -39.7067 63 -42.3532 64 -39.7066 65 -41.0304 66 -39.9302 67 -41.0304 68 -39.9302 69 -40.3393 70 -41.0658 71 -40.3392 72 -41.0659 73 -43.1830 74 -45.1740 75 -43.1831 76 -45.1740 77 -43.4027 78 -45.0971 79 -43.4027 80 -45.0971 81 -43.2098 82 -45.2654 83 -43.2098 84 -45.2654 85 -43.4674 86 -44.1443 87 -43.4674 88 -44.1443 89 -45.6130 90 -43.2731 91 -45.6130 92 -43.2731 93 -45.4639 94 -43.0953 95 -45.4639 96 -43.0953 E-fermi : -1.9484 XC(G=0): -4.3636 alpha+bet : -3.1374 Fermi energy: -1.9483755353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2222 2.00000 2 -28.2058 2.00000 3 -26.5217 2.00000 4 -26.4975 2.00000 5 -26.1435 2.00000 6 -26.1275 2.00000 7 -25.8912 2.00000 8 -25.8826 2.00000 9 -25.0794 2.00000 10 -24.9663 2.00000 11 -24.8177 2.00000 12 -24.8071 2.00000 13 -24.5287 2.00000 14 -24.5156 2.00000 15 -24.4421 2.00000 16 -24.4246 2.00000 17 -24.1257 2.00000 18 -24.1027 2.00000 19 -24.0619 2.00000 20 -24.0415 2.00000 21 -23.8680 2.00000 22 -23.7655 2.00000 23 -23.3375 2.00000 24 -23.3074 2.00000 25 -23.0562 2.00000 26 -23.0402 2.00000 27 -22.1755 2.00000 28 -22.1577 2.00000 29 -21.8628 2.00000 30 -21.8558 2.00000 31 -21.5127 2.00000 32 -21.4327 2.00000 33 -21.1570 2.00000 34 -21.0593 2.00000 35 -20.3764 2.00000 36 -20.3497 2.00000 37 -20.3100 2.00000 38 -20.2978 2.00000 39 -20.1104 2.00000 40 -19.9926 2.00000 41 -14.6247 2.00000 42 -14.2848 2.00000 43 -14.2506 2.00000 44 -14.1658 2.00000 45 -13.9300 2.00000 46 -13.9282 2.00000 47 -13.6034 2.00000 48 -13.5821 2.00000 49 -13.3206 2.00000 50 -13.0511 2.00000 51 -12.9890 2.00000 52 -12.6700 2.00000 53 -12.4673 2.00000 54 -12.3533 2.00000 55 -11.8564 2.00000 56 -11.7368 2.00000 57 -11.6190 2.00000 58 -11.4747 2.00000 59 -11.3673 2.00000 60 -11.3266 2.00000 61 -11.2562 2.00000 62 -11.2537 2.00000 63 -11.1177 2.00000 64 -10.9976 2.00000 65 -10.9379 2.00000 66 -10.8171 2.00000 67 -10.7852 2.00000 68 -10.6179 2.00000 69 -10.5327 2.00000 70 -10.5238 2.00000 71 -10.3947 2.00000 72 -10.3127 2.00000 73 -10.0238 2.00000 74 -9.9986 2.00000 75 -9.9881 2.00000 76 -9.9381 2.00000 77 -9.8370 2.00000 78 -9.7373 2.00000 79 -9.6409 2.00000 80 -9.5436 2.00000 81 -9.5239 2.00000 82 -9.5198 2.00000 83 -9.4235 2.00000 84 -9.3400 2.00000 85 -9.0770 2.00000 86 -8.7656 2.00000 87 -8.6702 2.00000 88 -8.6449 2.00000 89 -8.5763 2.00000 90 -8.5185 2.00000 91 -8.4832 2.00000 92 -8.4252 2.00000 93 -8.4213 2.00000 94 -8.2535 2.00000 95 -8.2349 2.00000 96 -8.1091 2.00000 97 -8.0867 2.00000 98 -8.0308 2.00000 99 -8.0035 2.00000 100 -7.9576 2.00000 101 -7.8651 2.00000 102 -7.8351 2.00000 103 -7.8118 2.00000 104 -7.7558 2.00000 105 -7.7048 2.00000 106 -7.6580 2.00000 107 -7.6264 2.00000 108 -7.5335 2.00000 109 -7.5203 2.00000 110 -7.4902 2.00000 111 -7.4136 2.00000 112 -7.3502 2.00000 113 -7.2938 2.00000 114 -7.1654 2.00000 115 -7.1137 2.00000 116 -6.9476 2.00000 117 -6.8826 2.00000 118 -6.7487 2.00000 119 -6.7181 2.00000 120 -6.7126 2.00000 121 -6.6244 2.00000 122 -6.6042 2.00000 123 -6.4479 2.00000 124 -6.4192 2.00000 125 -6.2645 2.00000 126 -6.0680 2.00000 127 -5.9616 2.00000 128 -5.9472 2.00000 129 -5.8306 2.00000 130 -5.7964 2.00000 131 -5.7909 2.00000 132 -5.7721 2.00000 133 -5.4944 2.00000 134 -5.4080 2.00000 135 -5.2152 2.00000 136 -5.2040 2.00000 137 -4.8878 2.00000 138 -4.8476 2.00000 139 -4.8222 2.00000 140 -4.6167 2.00000 141 -4.5038 2.00000 142 -4.3610 2.00000 143 -4.3581 2.00000 144 -4.3016 2.00000 145 -4.1731 2.00000 146 -4.1172 2.00000 147 -3.9599 2.00000 148 -3.8761 2.00000 149 -3.8363 2.00000 150 -3.8301 2.00000 151 -3.7218 2.00000 152 -3.7171 2.00000 153 -3.3707 2.00000 154 -3.3211 2.00000 155 -2.4664 2.00000 156 -2.3902 2.00000 157 -2.2822 2.00000 158 -2.2178 2.00000 159 -2.1515 2.00000 160 -2.0091 1.91422 161 -1.9755 1.55713 162 -1.0236 0.00000 163 -0.5782 0.00000 164 -0.1803 0.00000 165 0.5676 0.00000 166 0.8169 0.00000 167 0.8424 0.00000 168 1.1954 0.00000 169 1.4064 0.00000 170 1.5604 0.00000 171 1.8037 0.00000 172 1.9392 0.00000 173 2.1370 0.00000 174 2.2455 0.00000 175 2.3439 0.00000 176 2.3951 0.00000 177 2.6192 0.00000 178 2.7419 0.00000 179 2.8005 0.00000 180 2.8171 0.00000 181 2.8922 0.00000 182 3.0474 0.00000 183 3.0566 0.00000 184 3.1934 0.00000 185 3.2552 0.00000 186 3.4492 0.00000 187 3.5322 0.00000 188 3.6035 0.00000 189 3.7705 0.00000 190 3.8226 0.00000 191 3.8371 0.00000 192 3.9116 0.00000 193 4.0246 0.00000 194 4.0623 0.00000 195 4.1540 0.00000 196 4.1692 0.00000 197 4.1975 0.00000 198 4.2526 0.00000 199 4.2544 0.00000 200 4.3892 0.00000 201 4.5486 0.00000 202 4.5629 0.00000 203 4.5710 0.00000 204 4.6739 0.00000 205 4.8036 0.00000 206 4.8119 0.00000 207 4.9294 0.00000 208 4.9504 0.00000 209 5.1377 0.00000 210 5.1852 0.00000 211 5.2961 0.00000 212 5.2990 0.00000 213 5.3586 0.00000 214 5.4732 0.00000 215 5.4950 0.00000 216 5.5648 0.00000 217 5.5759 0.00000 218 5.6393 0.00000 219 5.6882 0.00000 220 5.7706 0.00000 221 5.7858 0.00000 222 5.8168 0.00000 223 5.8687 0.00000 224 5.9649 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2159 2.00000 2 -28.2077 2.00000 3 -26.5153 2.00000 4 -26.5032 2.00000 5 -26.1381 2.00000 6 -26.1301 2.00000 7 -25.8917 2.00000 8 -25.8873 2.00000 9 -25.0479 2.00000 10 -24.9909 2.00000 11 -24.8458 2.00000 12 -24.8315 2.00000 13 -24.5662 2.00000 14 -24.5538 2.00000 15 -24.4371 2.00000 16 -24.4284 2.00000 17 -24.1226 2.00000 18 -24.1184 2.00000 19 -24.0022 2.00000 20 -23.9869 2.00000 21 -23.8253 2.00000 22 -23.7660 2.00000 23 -23.3372 2.00000 24 -23.3221 2.00000 25 -23.0479 2.00000 26 -23.0395 2.00000 27 -22.1697 2.00000 28 -22.1603 2.00000 29 -21.8784 2.00000 30 -21.8740 2.00000 31 -21.4787 2.00000 32 -21.4368 2.00000 33 -21.1301 2.00000 34 -21.0842 2.00000 35 -20.3697 2.00000 36 -20.3545 2.00000 37 -20.3157 2.00000 38 -20.3109 2.00000 39 -20.0733 2.00000 40 -20.0155 2.00000 41 -14.6102 2.00000 42 -14.4206 2.00000 43 -14.2762 2.00000 44 -14.2594 2.00000 45 -13.9170 2.00000 46 -13.9106 2.00000 47 -13.6267 2.00000 48 -13.6130 2.00000 49 -13.2447 2.00000 50 -13.1209 2.00000 51 -12.8472 2.00000 52 -12.7462 2.00000 53 -12.5918 2.00000 54 -12.2585 2.00000 55 -11.8825 2.00000 56 -11.8398 2.00000 57 -11.4623 2.00000 58 -11.4536 2.00000 59 -11.3493 2.00000 60 -11.2200 2.00000 61 -11.1525 2.00000 62 -11.1465 2.00000 63 -10.9885 2.00000 64 -10.9500 2.00000 65 -10.8467 2.00000 66 -10.8300 2.00000 67 -10.8072 2.00000 68 -10.7120 2.00000 69 -10.5415 2.00000 70 -10.5321 2.00000 71 -10.4199 2.00000 72 -10.4090 2.00000 73 -10.0545 2.00000 74 -9.9844 2.00000 75 -9.9668 2.00000 76 -9.8964 2.00000 77 -9.8053 2.00000 78 -9.7633 2.00000 79 -9.6538 2.00000 80 -9.5697 2.00000 81 -9.5101 2.00000 82 -9.4608 2.00000 83 -9.4068 2.00000 84 -9.3383 2.00000 85 -9.0342 2.00000 86 -8.7579 2.00000 87 -8.7458 2.00000 88 -8.6651 2.00000 89 -8.6080 2.00000 90 -8.5218 2.00000 91 -8.4859 2.00000 92 -8.4265 2.00000 93 -8.3978 2.00000 94 -8.3338 2.00000 95 -8.1642 2.00000 96 -8.1437 2.00000 97 -8.0790 2.00000 98 -8.0649 2.00000 99 -8.0176 2.00000 100 -7.9846 2.00000 101 -7.9061 2.00000 102 -7.8665 2.00000 103 -7.8164 2.00000 104 -7.7964 2.00000 105 -7.6862 2.00000 106 -7.6487 2.00000 107 -7.5972 2.00000 108 -7.5601 2.00000 109 -7.4943 2.00000 110 -7.4424 2.00000 111 -7.4019 2.00000 112 -7.3854 2.00000 113 -7.3848 2.00000 114 -7.2659 2.00000 115 -7.0154 2.00000 116 -6.9701 2.00000 117 -6.8090 2.00000 118 -6.7606 2.00000 119 -6.7065 2.00000 120 -6.7058 2.00000 121 -6.6564 2.00000 122 -6.6494 2.00000 123 -6.3781 2.00000 124 -6.3683 2.00000 125 -6.1864 2.00000 126 -6.1136 2.00000 127 -6.0608 2.00000 128 -6.0172 2.00000 129 -5.8715 2.00000 130 -5.8680 2.00000 131 -5.7879 2.00000 132 -5.7733 2.00000 133 -5.4909 2.00000 134 -5.4338 2.00000 135 -5.1914 2.00000 136 -5.1834 2.00000 137 -4.9028 2.00000 138 -4.8699 2.00000 139 -4.8145 2.00000 140 -4.7313 2.00000 141 -4.4509 2.00000 142 -4.3992 2.00000 143 -4.3023 2.00000 144 -4.2621 2.00000 145 -4.1814 2.00000 146 -4.1615 2.00000 147 -3.9388 2.00000 148 -3.9061 2.00000 149 -3.8264 2.00000 150 -3.8211 2.00000 151 -3.7290 2.00000 152 -3.7261 2.00000 153 -3.3543 2.00000 154 -3.3276 2.00000 155 -2.4416 2.00000 156 -2.4047 2.00000 157 -2.1952 2.00000 158 -2.1633 2.00000 159 -2.0066 1.90060 160 -1.9893 1.75304 161 -1.8925 0.11431 162 -1.0317 0.00000 163 -0.4955 0.00000 164 -0.0686 0.00000 165 -0.0001 0.00000 166 0.5482 0.00000 167 0.6982 0.00000 168 1.1569 0.00000 169 1.3458 0.00000 170 1.6744 0.00000 171 1.9615 0.00000 172 1.9637 0.00000 173 2.3104 0.00000 174 2.3521 0.00000 175 2.5180 0.00000 176 2.5481 0.00000 177 2.6120 0.00000 178 2.7438 0.00000 179 2.8862 0.00000 180 2.9726 0.00000 181 3.0482 0.00000 182 3.1676 0.00000 183 3.1852 0.00000 184 3.2836 0.00000 185 3.3547 0.00000 186 3.4153 0.00000 187 3.4800 0.00000 188 3.5472 0.00000 189 3.5740 0.00000 190 3.6276 0.00000 191 3.8124 0.00000 192 3.8675 0.00000 193 3.9206 0.00000 194 3.9931 0.00000 195 4.0776 0.00000 196 4.1610 0.00000 197 4.1840 0.00000 198 4.3069 0.00000 199 4.4044 0.00000 200 4.4808 0.00000 201 4.5519 0.00000 202 4.5986 0.00000 203 4.6871 0.00000 204 4.7221 0.00000 205 4.8332 0.00000 206 4.8339 0.00000 207 4.9111 0.00000 208 4.9939 0.00000 209 5.0447 0.00000 210 5.1736 0.00000 211 5.1942 0.00000 212 5.2895 0.00000 213 5.3046 0.00000 214 5.3921 0.00000 215 5.4650 0.00000 216 5.5500 0.00000 217 5.5620 0.00000 218 5.6085 0.00000 219 5.6204 0.00000 220 5.7393 0.00000 221 5.7957 0.00000 222 5.8426 0.00000 223 5.8742 0.00000 224 5.9574 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2141 2.00000 2 -28.2140 2.00000 3 -26.5099 2.00000 4 -26.5099 2.00000 5 -26.1353 2.00000 6 -26.1353 2.00000 7 -25.8870 2.00000 8 -25.8870 2.00000 9 -25.0248 2.00000 10 -25.0248 2.00000 11 -24.8108 2.00000 12 -24.8108 2.00000 13 -24.5235 2.00000 14 -24.5235 2.00000 15 -24.4335 2.00000 16 -24.4334 2.00000 17 -24.1138 2.00000 18 -24.1138 2.00000 19 -24.0594 2.00000 20 -24.0594 2.00000 21 -23.8054 2.00000 22 -23.8053 2.00000 23 -23.3239 2.00000 24 -23.3239 2.00000 25 -23.0490 2.00000 26 -23.0490 2.00000 27 -22.1672 2.00000 28 -22.1671 2.00000 29 -21.8596 2.00000 30 -21.8595 2.00000 31 -21.4711 2.00000 32 -21.4711 2.00000 33 -21.1125 2.00000 34 -21.1125 2.00000 35 -20.3611 2.00000 36 -20.3609 2.00000 37 -20.3052 2.00000 38 -20.3051 2.00000 39 -20.0488 2.00000 40 -20.0488 2.00000 41 -14.4440 2.00000 42 -14.4440 2.00000 43 -14.2677 2.00000 44 -14.2677 2.00000 45 -13.9251 2.00000 46 -13.9251 2.00000 47 -13.5868 2.00000 48 -13.5867 2.00000 49 -13.0591 2.00000 50 -13.0591 2.00000 51 -12.8447 2.00000 52 -12.8447 2.00000 53 -12.5848 2.00000 54 -12.5848 2.00000 55 -11.6168 2.00000 56 -11.6167 2.00000 57 -11.5317 2.00000 58 -11.5317 2.00000 59 -11.4684 2.00000 60 -11.4684 2.00000 61 -11.2333 2.00000 62 -11.2333 2.00000 63 -10.9356 2.00000 64 -10.9356 2.00000 65 -10.8252 2.00000 66 -10.8252 2.00000 67 -10.7732 2.00000 68 -10.7731 2.00000 69 -10.6250 2.00000 70 -10.6250 2.00000 71 -10.4662 2.00000 72 -10.4662 2.00000 73 -10.0296 2.00000 74 -10.0296 2.00000 75 -9.8700 2.00000 76 -9.8700 2.00000 77 -9.7093 2.00000 78 -9.7093 2.00000 79 -9.6037 2.00000 80 -9.6037 2.00000 81 -9.5476 2.00000 82 -9.5476 2.00000 83 -9.4018 2.00000 84 -9.4017 2.00000 85 -8.9117 2.00000 86 -8.9117 2.00000 87 -8.6734 2.00000 88 -8.6734 2.00000 89 -8.5162 2.00000 90 -8.5162 2.00000 91 -8.4676 2.00000 92 -8.4675 2.00000 93 -8.3344 2.00000 94 -8.3344 2.00000 95 -8.1699 2.00000 96 -8.1699 2.00000 97 -8.0785 2.00000 98 -8.0784 2.00000 99 -7.9765 2.00000 100 -7.9765 2.00000 101 -7.8314 2.00000 102 -7.8314 2.00000 103 -7.7542 2.00000 104 -7.7542 2.00000 105 -7.6739 2.00000 106 -7.6739 2.00000 107 -7.5410 2.00000 108 -7.5410 2.00000 109 -7.5129 2.00000 110 -7.5129 2.00000 111 -7.4084 2.00000 112 -7.4084 2.00000 113 -7.2744 2.00000 114 -7.2744 2.00000 115 -7.0753 2.00000 116 -7.0753 2.00000 117 -6.8108 2.00000 118 -6.8108 2.00000 119 -6.7230 2.00000 120 -6.7230 2.00000 121 -6.6147 2.00000 122 -6.6147 2.00000 123 -6.4048 2.00000 124 -6.4047 2.00000 125 -6.1260 2.00000 126 -6.1260 2.00000 127 -5.9877 2.00000 128 -5.9877 2.00000 129 -5.8108 2.00000 130 -5.8108 2.00000 131 -5.7784 2.00000 132 -5.7784 2.00000 133 -5.4487 2.00000 134 -5.4487 2.00000 135 -5.2156 2.00000 136 -5.2155 2.00000 137 -4.8762 2.00000 138 -4.8761 2.00000 139 -4.6873 2.00000 140 -4.6872 2.00000 141 -4.4341 2.00000 142 -4.4341 2.00000 143 -4.3192 2.00000 144 -4.3191 2.00000 145 -4.1820 2.00000 146 -4.1820 2.00000 147 -3.9165 2.00000 148 -3.9164 2.00000 149 -3.8191 2.00000 150 -3.8189 2.00000 151 -3.7337 2.00000 152 -3.7337 2.00000 153 -3.3430 2.00000 154 -3.3430 2.00000 155 -2.4246 2.00000 156 -2.4245 2.00000 157 -2.1832 2.00000 158 -2.1831 2.00000 159 -1.9957 1.81964 160 -1.9955 1.81781 161 -1.8645 0.01766 162 -1.8645 0.01766 163 0.0225 0.00000 164 0.0225 0.00000 165 0.5903 0.00000 166 0.5903 0.00000 167 1.1299 0.00000 168 1.1299 0.00000 169 1.3100 0.00000 170 1.3100 0.00000 171 1.5565 0.00000 172 1.5565 0.00000 173 2.3437 0.00000 174 2.3438 0.00000 175 2.4307 0.00000 176 2.4307 0.00000 177 2.7196 0.00000 178 2.7196 0.00000 179 2.8503 0.00000 180 2.8503 0.00000 181 3.0496 0.00000 182 3.0496 0.00000 183 3.1350 0.00000 184 3.1351 0.00000 185 3.3331 0.00000 186 3.3331 0.00000 187 3.5487 0.00000 188 3.5487 0.00000 189 3.7763 0.00000 190 3.7764 0.00000 191 3.9003 0.00000 192 3.9003 0.00000 193 4.0530 0.00000 194 4.0530 0.00000 195 4.1677 0.00000 196 4.1677 0.00000 197 4.2724 0.00000 198 4.2724 0.00000 199 4.3770 0.00000 200 4.3770 0.00000 201 4.5982 0.00000 202 4.5986 0.00000 203 4.6867 0.00000 204 4.6869 0.00000 205 4.7658 0.00000 206 4.7659 0.00000 207 4.8820 0.00000 208 4.8820 0.00000 209 5.0743 0.00000 210 5.0744 0.00000 211 5.2600 0.00000 212 5.2601 0.00000 213 5.2969 0.00000 214 5.2970 0.00000 215 5.3931 0.00000 216 5.3932 0.00000 217 5.4846 0.00000 218 5.4848 0.00000 219 5.7073 0.00000 220 5.7073 0.00000 221 5.7481 0.00000 222 5.7485 0.00000 223 5.8322 0.00000 224 5.8323 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2133 2.00000 2 -28.2102 2.00000 3 -26.5132 2.00000 4 -26.5052 2.00000 5 -26.1432 2.00000 6 -26.1252 2.00000 7 -25.8920 2.00000 8 -25.8873 2.00000 9 -25.0621 2.00000 10 -24.9701 2.00000 11 -24.8710 2.00000 12 -24.7989 2.00000 13 -24.5724 2.00000 14 -24.5630 2.00000 15 -24.4330 2.00000 16 -24.4324 2.00000 17 -24.1275 2.00000 18 -24.1159 2.00000 19 -24.0149 2.00000 20 -23.9736 2.00000 21 -23.8111 2.00000 22 -23.7763 2.00000 23 -23.3360 2.00000 24 -23.3232 2.00000 25 -23.0507 2.00000 26 -23.0371 2.00000 27 -22.1685 2.00000 28 -22.1618 2.00000 29 -21.8859 2.00000 30 -21.8688 2.00000 31 -21.4696 2.00000 32 -21.4370 2.00000 33 -21.1437 2.00000 34 -21.0771 2.00000 35 -20.3755 2.00000 36 -20.3499 2.00000 37 -20.3201 2.00000 38 -20.3031 2.00000 39 -20.0813 2.00000 40 -20.0095 2.00000 41 -14.5932 2.00000 42 -14.4511 2.00000 43 -14.2807 2.00000 44 -14.2562 2.00000 45 -13.9252 2.00000 46 -13.9036 2.00000 47 -13.6354 2.00000 48 -13.5991 2.00000 49 -13.1909 2.00000 50 -13.0486 2.00000 51 -12.8723 2.00000 52 -12.8117 2.00000 53 -12.5702 2.00000 54 -12.4614 2.00000 55 -11.7013 2.00000 56 -11.6836 2.00000 57 -11.5077 2.00000 58 -11.4437 2.00000 59 -11.4364 2.00000 60 -11.3642 2.00000 61 -11.2086 2.00000 62 -11.0722 2.00000 63 -10.9598 2.00000 64 -10.9023 2.00000 65 -10.8600 2.00000 66 -10.7811 2.00000 67 -10.7698 2.00000 68 -10.7385 2.00000 69 -10.5915 2.00000 70 -10.5105 2.00000 71 -10.4608 2.00000 72 -10.4471 2.00000 73 -9.9999 2.00000 74 -9.9731 2.00000 75 -9.9701 2.00000 76 -9.9434 2.00000 77 -9.7285 2.00000 78 -9.7096 2.00000 79 -9.6540 2.00000 80 -9.5675 2.00000 81 -9.5629 2.00000 82 -9.4993 2.00000 83 -9.4018 2.00000 84 -9.2972 2.00000 85 -9.0304 2.00000 86 -8.9415 2.00000 87 -8.7004 2.00000 88 -8.6966 2.00000 89 -8.5371 2.00000 90 -8.5329 2.00000 91 -8.4525 2.00000 92 -8.4511 2.00000 93 -8.4096 2.00000 94 -8.3058 2.00000 95 -8.1891 2.00000 96 -8.1199 2.00000 97 -8.1179 2.00000 98 -8.0397 2.00000 99 -7.9924 2.00000 100 -7.9867 2.00000 101 -7.9142 2.00000 102 -7.9109 2.00000 103 -7.7638 2.00000 104 -7.7610 2.00000 105 -7.6389 2.00000 106 -7.5705 2.00000 107 -7.5440 2.00000 108 -7.5354 2.00000 109 -7.4851 2.00000 110 -7.4835 2.00000 111 -7.4634 2.00000 112 -7.3805 2.00000 113 -7.3397 2.00000 114 -7.3150 2.00000 115 -7.1599 2.00000 116 -7.0131 2.00000 117 -6.8189 2.00000 118 -6.7654 2.00000 119 -6.7461 2.00000 120 -6.7151 2.00000 121 -6.6582 2.00000 122 -6.5443 2.00000 123 -6.4133 2.00000 124 -6.2808 2.00000 125 -6.1557 2.00000 126 -6.1548 2.00000 127 -6.0748 2.00000 128 -6.0443 2.00000 129 -5.8700 2.00000 130 -5.8664 2.00000 131 -5.7945 2.00000 132 -5.7701 2.00000 133 -5.5058 2.00000 134 -5.4046 2.00000 135 -5.1959 2.00000 136 -5.1712 2.00000 137 -4.8943 2.00000 138 -4.8773 2.00000 139 -4.7739 2.00000 140 -4.7509 2.00000 141 -4.4368 2.00000 142 -4.4337 2.00000 143 -4.2897 2.00000 144 -4.2883 2.00000 145 -4.1835 2.00000 146 -4.1465 2.00000 147 -3.9300 2.00000 148 -3.9115 2.00000 149 -3.8436 2.00000 150 -3.8090 2.00000 151 -3.7402 2.00000 152 -3.7245 2.00000 153 -3.3518 2.00000 154 -3.3234 2.00000 155 -2.4510 2.00000 156 -2.4047 2.00000 157 -2.1855 2.00000 158 -2.1622 2.00000 159 -2.0050 1.89053 160 -1.9908 1.76947 161 -1.5515 0.00000 162 -1.4956 0.00000 163 -0.5373 0.00000 164 -0.3908 0.00000 165 0.4262 0.00000 166 0.5568 0.00000 167 1.1145 0.00000 168 1.1479 0.00000 169 1.5813 0.00000 170 1.6496 0.00000 171 1.7221 0.00000 172 1.7834 0.00000 173 2.2712 0.00000 174 2.3142 0.00000 175 2.5087 0.00000 176 2.5294 0.00000 177 2.6979 0.00000 178 2.7082 0.00000 179 2.7814 0.00000 180 2.8325 0.00000 181 3.0228 0.00000 182 3.0637 0.00000 183 3.2187 0.00000 184 3.2966 0.00000 185 3.3311 0.00000 186 3.3932 0.00000 187 3.4884 0.00000 188 3.5172 0.00000 189 3.6392 0.00000 190 3.6646 0.00000 191 3.7560 0.00000 192 3.9303 0.00000 193 3.9766 0.00000 194 3.9804 0.00000 195 4.1443 0.00000 196 4.1712 0.00000 197 4.2574 0.00000 198 4.3187 0.00000 199 4.4321 0.00000 200 4.4899 0.00000 201 4.5325 0.00000 202 4.6152 0.00000 203 4.6593 0.00000 204 4.7609 0.00000 205 4.8201 0.00000 206 4.9063 0.00000 207 4.9375 0.00000 208 4.9793 0.00000 209 5.0722 0.00000 210 5.1460 0.00000 211 5.1856 0.00000 212 5.2112 0.00000 213 5.2995 0.00000 214 5.3430 0.00000 215 5.3656 0.00000 216 5.4757 0.00000 217 5.5598 0.00000 218 5.6168 0.00000 219 5.6442 0.00000 220 5.7128 0.00000 221 5.7440 0.00000 222 5.7507 0.00000 223 5.8630 0.00000 224 5.8924 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.679 -0.000 0.003 -0.001 -0.000 0.007 -0.004 9.679 30.940 -0.001 0.013 -0.007 -0.001 0.027 -0.015 -0.000 -0.001 6.922 0.001 -0.000 10.354 0.002 -0.001 0.003 0.013 0.001 6.924 0.001 0.002 10.355 0.002 -0.001 -0.007 -0.000 0.001 6.922 -0.001 0.002 10.352 -0.000 -0.001 10.354 0.002 -0.001 14.568 0.002 -0.001 0.007 0.027 0.002 10.355 0.002 0.002 14.570 0.004 -0.004 -0.015 -0.001 0.002 10.352 -0.001 0.004 14.565 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.001 0.002 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.010 0.002 -0.000 0.011 0.002 0.001 0.004 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.001 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 -0.004 -0.047 0.026 0.000 0.006 -0.004 0.004 0.002 -0.007 -0.023 0.015 -0.042 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.004 -0.000 0.097 -0.000 0.002 -0.010 0.000 -0.000 0.003 -0.000 0.002 -0.002 -0.008 -0.047 0.002 -0.000 0.100 -0.013 0.000 -0.011 0.002 -0.003 0.002 -0.001 0.015 -0.011 0.026 -0.002 0.002 -0.013 0.114 -0.000 0.002 -0.012 -0.008 -0.001 0.006 -0.022 0.002 0.000 0.000 -0.010 0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 0.006 -0.000 0.000 -0.011 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.004 -0.000 0.003 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.007 0.003 0.008 0.012 0.002 -0.000 -0.000 0.002 -0.001 0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.007 0.000 0.002 -0.001 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.023 0.001 -0.002 0.015 -0.022 0.000 -0.002 0.002 0.008 0.003 -0.013 0.042 -0.007 0.015 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.009 -0.007 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289668 Edisp (eV): -5.07965 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77961.73649 77796.64691-84436.99609 -130.13883 663.38020 65.70187 Hartree 82644.49172 82835.99741-76890.17067 -103.77951 348.37110 117.10092 E(xc) -1467.90986 -1470.17249 -1472.02017 -0.37313 1.74775 -0.16994 Local ************************156982.75186 237.00940 -939.27199 -211.78823 n-local -844.36563 -841.60022 -849.65893 0.38020 2.48009 -0.40068 augment 202.92960 213.76557 218.46022 -0.33897 -4.79822 2.04457 Kinetic 6007.35653 6154.99728 6234.24253 -4.06064 -70.81000 28.92994 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52980 -6.72848 -5.93098 -0.04135 0.25766 0.01020 ------------------------------------------------------------------------------------- Total 0.38680 -3.36424 -6.58358 -1.34283 1.35660 1.42865 in kB 0.33389 -2.90402 -5.68296 -1.15913 1.17102 1.23321 external pressure = -2.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.877E+01 -.128E+01 0.139E+03 -.793E+01 0.127E+01 -.141E+03 -.933E+00 0.108E+00 0.163E+01 0.948E-04 -.929E-03 -.362E-02 0.877E+01 -.129E+01 0.139E+03 -.793E+01 0.127E+01 -.141E+03 -.933E+00 0.108E+00 0.163E+01 -.206E-03 0.586E-03 -.333E-02 -.789E+00 0.229E+00 -.277E+03 0.268E+00 0.761E-01 0.276E+03 0.584E+00 -.109E+00 0.157E+01 0.667E-04 -.140E-04 -.279E-02 -.789E+00 0.229E+00 -.277E+03 0.268E+00 0.761E-01 0.276E+03 0.584E+00 -.109E+00 0.157E+01 0.643E-04 0.110E-04 -.278E-02 0.644E+01 -.188E+02 -.285E+03 -.713E+01 0.206E+02 0.281E+03 0.603E+00 -.165E+01 0.499E+01 0.226E-03 -.451E-03 -.117E-01 0.636E+01 0.163E+02 0.991E+03 -.751E+01 -.178E+02 -.997E+03 0.129E+01 0.130E+01 0.614E+01 0.306E-03 -.448E-03 -.257E-02 0.644E+01 -.188E+02 -.285E+03 -.713E+01 0.206E+02 0.281E+03 0.603E+00 -.165E+01 0.499E+01 0.274E-03 -.261E-03 -.113E-01 0.636E+01 0.163E+02 0.991E+03 -.751E+01 -.178E+02 -.997E+03 0.129E+01 0.130E+01 0.614E+01 0.129E-02 -.267E-04 -.135E-01 -.182E+03 0.105E+03 -.269E+03 0.216E+03 -.125E+03 0.266E+03 -.339E+02 0.206E+02 0.291E+01 -.285E-03 -.246E-03 -.109E-01 0.200E+03 -.175E+03 0.110E+04 -.230E+03 0.207E+03 -.111E+04 0.297E+02 -.320E+02 0.139E+02 0.499E-02 -.697E-02 -.448E-02 -.182E+03 0.105E+03 -.269E+03 0.216E+03 -.125E+03 0.266E+03 -.339E+02 0.206E+02 0.291E+01 -.258E-03 -.204E-03 -.113E-01 0.200E+03 -.175E+03 0.110E+04 -.230E+03 0.207E+03 -.111E+04 0.297E+02 -.320E+02 0.139E+02 -.476E-03 0.385E-02 -.397E-02 0.914E+01 -.963E+02 -.788E+03 -.113E+02 0.111E+03 0.821E+03 0.225E+01 -.145E+02 -.331E+02 -.146E-03 0.570E-03 -.117E-01 -.821E+00 0.206E+03 0.128E+04 0.124E+01 -.241E+03 -.132E+04 -.446E+00 0.356E+02 0.397E+02 0.129E-02 -.252E-02 -.225E-02 0.914E+01 -.963E+02 -.788E+03 -.113E+02 0.111E+03 0.821E+03 0.225E+01 -.145E+02 -.331E+02 -.127E-03 0.708E-03 -.116E-01 -.820E+00 0.206E+03 0.128E+04 0.124E+01 -.241E+03 -.132E+04 -.446E+00 0.356E+02 0.397E+02 0.633E-03 0.709E-02 0.379E-02 -.991E+01 -.169E+03 0.138E+03 0.118E+02 0.200E+03 -.177E+03 -.188E+01 -.315E+02 0.386E+02 0.112E-02 -.793E-03 -.121E-01 0.586E+02 0.121E+03 0.535E+03 -.656E+02 -.136E+03 -.506E+03 0.717E+01 0.151E+02 -.293E+02 -.686E-03 -.175E-02 -.664E-02 -.991E+01 -.169E+03 0.138E+03 0.118E+02 0.200E+03 -.177E+03 -.188E+01 -.315E+02 0.386E+02 0.124E-02 0.439E-05 -.118E-01 0.586E+02 0.121E+03 0.535E+03 -.656E+02 -.136E+03 -.506E+03 0.717E+01 0.151E+02 -.293E+02 0.190E-02 0.465E-02 -.165E-01 0.183E+03 0.128E+03 -.246E+03 -.216E+03 -.155E+03 0.241E+03 0.329E+02 0.268E+02 0.510E+01 0.302E-03 0.220E-04 -.118E-01 -.255E+03 -.808E+02 0.100E+04 0.292E+03 0.971E+02 -.100E+04 -.368E+02 -.163E+02 0.290E+01 0.566E-03 0.100E-02 -.346E-02 0.183E+03 0.128E+03 -.246E+03 -.216E+03 -.155E+03 0.241E+03 0.329E+02 0.268E+02 0.510E+01 0.391E-03 -.269E-04 -.113E-01 -.255E+03 -.808E+02 0.100E+04 0.292E+03 0.971E+02 -.100E+04 -.368E+02 -.163E+02 0.290E+01 -.629E-02 -.402E-02 -.715E-02 -.211E+02 -.262E+02 0.222E+03 0.547E+01 0.337E+02 -.259E+03 0.156E+02 -.750E+01 0.369E+02 0.460E-03 0.364E-03 -.911E-02 0.323E+02 0.309E+02 0.572E+03 -.264E+02 -.430E+02 -.544E+03 -.587E+01 0.122E+02 -.280E+02 0.196E-02 -.273E-02 -.108E-01 -.211E+02 -.262E+02 0.222E+03 0.547E+01 0.337E+02 -.259E+03 0.156E+02 -.750E+01 0.369E+02 0.949E-03 0.206E-02 -.988E-02 0.323E+02 0.309E+02 0.572E+03 -.264E+02 -.430E+02 -.544E+03 -.587E+01 0.122E+02 -.280E+02 -.167E-02 0.449E-02 -.887E-02 -.338E+02 0.459E+02 0.641E+02 0.703E+02 -.643E+02 -.660E+02 -.365E+02 0.183E+02 0.180E+01 0.225E-04 0.140E-02 -.100E-01 0.439E+02 -.607E+02 0.775E+03 -.702E+02 0.725E+02 -.768E+03 0.264E+02 -.119E+02 -.754E+01 0.213E-02 0.362E-02 -.700E-02 -.338E+02 0.459E+02 0.641E+02 0.703E+02 -.643E+02 -.660E+02 -.365E+02 0.183E+02 0.180E+01 0.343E-03 -.541E-05 -.997E-02 0.439E+02 -.607E+02 0.775E+03 -.702E+02 0.725E+02 -.768E+03 0.264E+02 -.119E+02 -.754E+01 -.649E-03 -.690E-02 -.730E-02 0.441E+02 -.157E+02 0.203E+03 -.612E+02 0.336E+02 -.174E+03 0.169E+02 -.180E+02 -.289E+02 0.676E-03 -.841E-03 -.127E-01 -.356E+02 -.429E+01 0.502E+03 0.207E+02 -.114E+02 -.477E+03 0.149E+02 0.158E+02 -.252E+02 0.715E-03 0.142E-04 -.704E-02 0.441E+02 -.157E+02 0.203E+03 -.612E+02 0.336E+02 -.174E+03 0.169E+02 -.180E+02 -.289E+02 0.695E-03 0.369E-03 -.794E-02 -.356E+02 -.429E+01 0.502E+03 0.207E+02 -.114E+02 -.477E+03 0.149E+02 0.158E+02 -.252E+02 -.202E-02 0.145E-02 -.119E-01 0.106E+02 0.105E+02 -.751E+03 -.244E+02 -.993E+01 0.777E+03 0.139E+02 -.541E+00 -.257E+02 -.114E-02 0.826E-03 -.105E-01 -.258E+02 -.858E+01 -.107E+04 0.782E+01 0.415E+02 0.109E+04 0.178E+02 -.327E+02 -.185E+02 -.133E-02 0.954E-03 -.315E-02 0.106E+02 0.105E+02 -.751E+03 -.244E+02 -.993E+01 0.777E+03 0.139E+02 -.541E+00 -.257E+02 -.113E-02 0.943E-03 -.105E-01 -.258E+02 -.858E+01 -.107E+04 0.782E+01 0.415E+02 0.109E+04 0.178E+02 -.327E+02 -.185E+02 -.132E-02 0.968E-03 -.312E-02 0.521E+01 -.210E+02 -.796E+03 0.798E+01 0.222E+02 0.826E+03 -.132E+02 -.120E+01 -.300E+02 -.248E-05 -.562E-03 -.917E-02 -.204E+02 0.339E+01 -.102E+04 0.544E+02 0.937E+01 0.103E+04 -.340E+02 -.129E+02 -.367E+01 0.110E-02 -.974E-03 -.592E-02 0.521E+01 -.210E+02 -.796E+03 0.798E+01 0.222E+02 0.826E+03 -.132E+02 -.120E+01 -.300E+02 0.147E-04 -.667E-03 -.914E-02 -.204E+02 0.339E+01 -.102E+04 0.544E+02 0.937E+01 0.103E+04 -.340E+02 -.129E+02 -.367E+01 0.110E-02 -.980E-03 -.597E-02 0.166E+02 -.643E+02 -.106E+04 -.188E+02 0.900E+02 0.103E+04 0.220E+01 -.258E+02 0.350E+02 0.825E-03 0.138E-02 -.127E-02 -.479E+01 0.471E+01 -.483E+03 0.635E+01 0.733E+00 0.511E+03 -.163E+01 -.549E+01 -.286E+02 -.279E-03 -.896E-03 -.105E-01 0.166E+02 -.643E+02 -.106E+04 -.188E+02 0.900E+02 0.103E+04 0.220E+01 -.258E+02 0.350E+02 0.823E-03 0.136E-02 -.126E-02 -.479E+01 0.471E+01 -.483E+03 0.635E+01 0.733E+00 0.511E+03 -.163E+01 -.549E+01 -.286E+02 -.256E-03 -.986E-03 -.108E-01 0.164E+01 -.322E+02 -.433E+02 -.324E+01 0.366E+02 0.500E+02 0.157E+01 -.438E+01 -.674E+01 -.149E-04 0.374E-04 -.160E-02 0.621E+00 0.139E+02 0.177E+03 0.143E+01 -.166E+02 -.182E+03 -.218E+01 0.273E+01 0.531E+01 0.118E-02 -.117E-02 -.220E-02 0.164E+01 -.322E+02 -.433E+02 -.324E+01 0.366E+02 0.500E+02 0.157E+01 -.438E+01 -.674E+01 0.172E-04 0.164E-03 -.172E-02 0.623E+00 0.139E+02 0.177E+03 0.143E+01 -.166E+02 -.182E+03 -.218E+01 0.273E+01 0.531E+01 -.309E-03 0.710E-03 -.118E-02 -.545E+02 0.353E+02 0.170E+02 0.608E+02 -.406E+02 -.153E+02 -.624E+01 0.529E+01 -.156E+01 0.132E-03 -.208E-03 -.164E-02 0.397E+02 -.234E+02 0.123E+03 -.446E+02 0.283E+02 -.125E+03 0.500E+01 -.488E+01 0.172E+01 0.213E-03 -.585E-03 -.131E-02 -.545E+02 0.353E+02 0.170E+02 0.608E+02 -.406E+02 -.153E+02 -.624E+01 0.529E+01 -.156E+01 0.227E-03 0.838E-04 -.170E-02 0.397E+02 -.234E+02 0.123E+03 -.446E+02 0.283E+02 -.125E+03 0.500E+01 -.488E+01 0.172E+01 -.177E-03 0.940E-03 -.197E-02 0.586E+02 0.292E+02 0.339E+02 -.659E+02 -.328E+02 -.353E+02 0.732E+01 0.359E+01 0.133E+01 -.196E-03 0.945E-04 -.175E-02 -.365E+02 -.241E+02 0.124E+03 0.427E+02 0.278E+02 -.124E+03 -.616E+01 -.367E+01 -.134E+00 0.705E-03 0.824E-03 -.182E-02 0.586E+02 0.292E+02 0.339E+02 -.659E+02 -.328E+02 -.353E+02 0.732E+01 0.359E+01 0.133E+01 -.144E-03 -.154E-03 -.176E-02 -.365E+02 -.241E+02 0.124E+03 0.427E+02 0.278E+02 -.124E+03 -.616E+01 -.367E+01 -.134E+00 -.214E-03 -.730E-03 -.111E-02 0.185E+02 -.545E+02 -.146E+02 -.200E+02 0.620E+02 0.174E+02 0.142E+01 -.756E+01 -.273E+01 -.281E-04 0.157E-03 -.179E-02 -.167E+02 0.290E+02 0.182E+03 0.178E+02 -.353E+02 -.186E+03 -.113E+01 0.622E+01 0.407E+01 0.299E-03 0.580E-03 -.107E-02 0.185E+02 -.545E+02 -.146E+02 -.200E+02 0.620E+02 0.174E+02 0.142E+01 -.756E+01 -.273E+01 0.157E-04 0.682E-05 -.168E-02 -.167E+02 0.290E+02 0.182E+03 0.178E+02 -.353E+02 -.186E+03 -.113E+01 0.622E+01 0.407E+01 -.471E-03 -.213E-02 -.139E-02 -.643E+02 0.756E+00 0.689E+02 0.719E+02 -.149E+01 -.710E+02 -.751E+01 0.781E+00 0.225E+01 -.221E-03 -.116E-03 -.226E-02 0.616E+00 -.320E+01 0.165E+03 -.386E+01 0.386E+01 -.170E+03 0.314E+01 -.663E+00 0.544E+01 0.428E-04 -.134E-04 -.112E-02 -.643E+02 0.755E+00 0.689E+02 0.719E+02 -.149E+01 -.710E+02 -.751E+01 0.781E+00 0.225E+01 -.599E-04 0.815E-04 -.136E-02 0.617E+00 -.320E+01 0.165E+03 -.386E+01 0.386E+01 -.170E+03 0.314E+01 -.663E+00 0.544E+01 -.129E-02 0.312E-03 -.268E-02 0.338E+02 0.403E+02 0.827E+02 -.369E+02 -.451E+02 -.868E+02 0.299E+01 0.486E+01 0.403E+01 0.155E-03 0.414E-04 -.251E-02 -.614E+02 -.395E+02 0.102E+03 0.683E+02 0.437E+02 -.102E+03 -.691E+01 -.416E+01 0.769E+00 0.197E-05 0.928E-04 -.129E-02 0.338E+02 0.403E+02 0.827E+02 -.369E+02 -.451E+02 -.868E+02 0.299E+01 0.486E+01 0.403E+01 0.284E-04 -.324E-04 -.135E-02 -.614E+02 -.395E+02 0.102E+03 0.683E+02 0.437E+02 -.102E+03 -.691E+01 -.416E+01 0.769E+00 -.807E-04 0.201E-04 -.184E-02 0.669E+01 -.171E+02 -.553E+02 -.795E+01 0.211E+02 0.506E+02 0.117E+01 -.401E+01 0.471E+01 0.104E-05 -.110E-03 -.167E-02 0.252E+02 0.781E+02 -.177E+03 -.279E+02 -.861E+02 0.177E+03 0.285E+01 0.782E+01 -.279E-01 -.160E-03 -.141E-03 -.492E-03 0.669E+01 -.171E+02 -.553E+02 -.795E+01 0.211E+02 0.506E+02 0.117E+01 -.401E+01 0.471E+01 0.320E-05 -.850E-04 -.169E-02 0.252E+02 0.781E+02 -.177E+03 -.279E+02 -.861E+02 0.177E+03 0.285E+01 0.782E+01 -.279E-01 -.160E-03 -.143E-03 -.486E-03 -.402E+02 0.191E+02 -.928E+02 0.455E+02 -.229E+02 0.908E+02 -.531E+01 0.376E+01 0.201E+01 -.152E-03 0.120E-03 -.174E-02 -.743E+02 0.842E+00 -.142E+03 0.819E+02 -.969E+00 0.139E+03 -.752E+01 0.983E-01 0.336E+01 0.774E-04 0.406E-04 -.936E-03 -.402E+02 0.191E+02 -.928E+02 0.455E+02 -.229E+02 0.908E+02 -.531E+01 0.376E+01 0.201E+01 -.147E-03 0.144E-03 -.174E-02 -.743E+02 0.842E+00 -.142E+03 0.819E+02 -.969E+00 0.139E+03 -.752E+01 0.983E-01 0.336E+01 0.791E-04 0.430E-04 -.930E-03 0.393E+02 0.185E+02 -.109E+03 -.447E+02 -.223E+02 0.107E+03 0.537E+01 0.384E+01 0.169E+01 0.312E-04 0.432E-04 -.174E-02 0.708E+02 -.178E+02 -.215E+03 -.780E+02 0.194E+02 0.219E+03 0.713E+01 -.156E+01 -.389E+01 -.216E-04 -.816E-04 -.437E-03 0.393E+02 0.185E+02 -.109E+03 -.447E+02 -.223E+02 0.107E+03 0.537E+01 0.384E+01 0.169E+01 0.328E-04 0.210E-04 -.174E-02 0.708E+02 -.178E+02 -.215E+03 -.780E+02 0.194E+02 0.219E+03 0.713E+01 -.156E+01 -.389E+01 -.201E-04 -.829E-04 -.443E-03 -.619E+00 -.323E+02 -.551E+02 0.167E+01 0.371E+02 0.496E+02 -.915E+00 -.480E+01 0.560E+01 0.142E-04 0.564E-04 -.188E-02 0.204E+01 0.484E+02 -.123E+03 -.339E+01 -.541E+02 0.119E+03 0.125E+01 0.577E+01 0.410E+01 0.333E-04 -.826E-04 -.134E-02 -.619E+00 -.323E+02 -.551E+02 0.167E+01 0.371E+02 0.496E+02 -.915E+00 -.480E+01 0.560E+01 0.187E-04 0.333E-04 -.185E-02 0.204E+01 0.484E+02 -.123E+03 -.339E+01 -.541E+02 0.119E+03 0.125E+01 0.577E+01 0.410E+01 0.349E-04 -.780E-04 -.135E-02 0.673E+02 0.184E+02 -.229E+03 -.736E+02 -.204E+02 0.234E+03 0.633E+01 0.217E+01 -.476E+01 -.244E-03 -.133E-04 0.812E-03 0.373E+02 0.699E+01 -.141E+02 -.437E+02 -.790E+01 0.988E+01 0.644E+01 0.981E+00 0.434E+01 0.706E-04 -.193E-04 -.173E-02 0.673E+02 0.184E+02 -.229E+03 -.736E+02 -.204E+02 0.234E+03 0.633E+01 0.217E+01 -.476E+01 -.243E-03 -.149E-04 0.812E-03 0.373E+02 0.699E+01 -.141E+02 -.437E+02 -.790E+01 0.988E+01 0.644E+01 0.981E+00 0.434E+01 0.778E-04 -.376E-04 -.179E-02 -.686E+02 0.159E+02 -.222E+03 0.756E+02 -.185E+02 0.226E+03 -.698E+01 0.251E+01 -.369E+01 0.374E-03 -.247E-04 0.621E-03 -.323E+02 0.101E+02 -.153E+02 0.383E+02 -.116E+02 0.110E+02 -.607E+01 0.149E+01 0.428E+01 -.964E-04 -.318E-04 -.180E-02 -.686E+02 0.159E+02 -.222E+03 0.756E+02 -.185E+02 0.226E+03 -.698E+01 0.251E+01 -.369E+01 0.374E-03 -.228E-04 0.620E-03 -.323E+02 0.101E+02 -.153E+02 0.383E+02 -.116E+02 0.110E+02 -.607E+01 0.149E+01 0.428E+01 -.975E-04 -.147E-04 -.173E-02 ----------------------------------------------------------------------------------------------- -.245E+02 0.100E+03 0.724E+02 0.810E-12 0.835E-13 0.488E-11 0.244E+02 -.100E+03 -.719E+02 0.798E-02 0.302E-02 -.443E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10965 -0.10888 15.17159 -0.077999 0.089843 0.050049 3.49558 4.84141 15.17159 -0.077999 0.089843 0.050049 6.77347 9.11525 21.16229 0.055822 0.179892 -0.258765 3.16824 4.16495 21.16229 0.055822 0.179892 -0.258765 3.16684 8.06756 18.66977 -0.079276 0.145949 0.207935 3.87806 1.78444 12.51090 0.138512 -0.222100 0.134001 6.77207 3.11726 18.66977 -0.079276 0.145949 0.207935 0.27282 6.73474 12.51090 0.138512 -0.222100 0.134001 0.80930 2.27679 18.71002 0.049174 0.092541 0.071267 6.48718 7.81051 12.31704 0.009633 -0.040855 0.008586 4.41454 7.22709 18.71002 0.049174 0.092541 0.071267 2.88195 2.86021 12.31704 0.009633 -0.040855 0.008586 3.07745 8.81669 20.01279 0.060681 -0.262216 -0.076031 3.88735 0.79898 11.44854 -0.025460 0.086253 0.203119 6.68269 3.86639 20.01279 0.060681 -0.262216 -0.076031 0.28211 5.74927 11.44854 -0.025460 0.086253 0.203119 3.22370 9.00452 17.56564 0.024583 -0.034237 0.069141 3.55867 1.08837 13.88344 0.151093 0.077979 -0.190039 6.82893 4.05423 17.56564 0.024583 -0.034237 0.069141 -0.04656 6.03866 13.88344 0.151093 0.077979 -0.190039 1.99676 7.14453 18.61907 -0.025603 0.075492 0.062774 5.24406 2.40914 12.71026 -0.152374 -0.024620 -0.095641 5.60200 2.19424 18.61907 -0.025603 0.075492 0.062774 1.63883 7.35943 12.71026 -0.152374 -0.024620 -0.095641 1.41783 0.84385 16.35546 -0.049993 -0.069375 -0.033971 5.37701 8.99258 14.30961 0.054761 0.090304 -0.028932 5.02307 5.79414 16.35546 -0.049993 -0.069375 -0.033971 1.77178 4.04229 14.30961 0.054761 0.090304 -0.028932 2.29975 4.90855 16.98961 0.065893 -0.094323 -0.093177 4.83376 4.82804 13.73147 0.116708 -0.056837 -0.114209 5.90499 -0.04174 16.98961 0.065893 -0.094323 -0.093177 1.22852 9.77834 13.73147 0.116708 -0.056837 -0.114209 0.59733 7.85315 15.74456 -0.114814 -0.129642 0.007016 6.70818 1.93475 14.74566 -0.062936 0.034479 0.127557 4.20257 2.90286 15.74456 -0.114814 -0.129642 0.007016 3.10294 6.88505 14.74566 -0.062936 0.034479 0.127557 1.07474 0.50152 20.51544 0.100419 0.065042 0.214509 1.12975 8.05672 22.42781 -0.093099 0.228524 -0.263053 4.67998 5.45182 20.51544 0.100419 0.065042 0.214509 4.73498 3.10643 22.42781 -0.093099 0.228524 -0.263053 1.54199 5.33479 20.65206 0.023759 -0.005671 -0.097108 1.96681 2.63589 21.99512 0.004489 -0.094891 0.006554 5.14723 0.38450 20.65206 0.023759 -0.005671 -0.097108 5.57205 7.58619 21.99512 0.004489 -0.094891 0.006554 3.12908 5.32414 23.04812 -0.012577 -0.072538 -0.134732 3.27057 3.04512 19.48703 -0.073037 -0.043108 0.031574 6.73431 0.37384 23.04812 -0.012577 -0.072538 -0.134732 6.87581 7.99541 19.48703 -0.073037 -0.043108 0.031574 1.24442 1.34764 17.17378 -0.051706 -0.005813 -0.040005 5.73357 8.55904 13.44784 -0.120240 -0.051779 0.089970 4.84965 6.29793 17.17378 -0.051706 -0.005813 -0.040005 2.12833 3.60874 13.44784 -0.120240 -0.051779 0.089970 2.14737 0.23056 16.56394 0.045772 -0.033946 0.061415 4.68619 9.67923 14.05511 0.078772 -0.020916 -0.010874 5.75261 5.18085 16.56394 0.045772 -0.033946 0.061415 1.08096 4.72894 14.05511 0.078772 -0.020916 -0.010874 1.42181 4.50320 16.83904 -0.000343 0.027233 -0.076877 5.70163 5.32875 13.75028 0.021776 0.073017 0.019883 5.02704 9.45350 16.83904 -0.000343 0.027233 -0.076877 2.09640 0.37846 13.75028 0.021776 0.073017 0.019883 2.10879 5.81257 17.31558 -0.045410 0.015027 -0.008063 4.99748 3.99974 13.20512 -0.013921 -0.021051 -0.143061 5.71403 0.86228 17.31558 -0.045410 0.015027 -0.008063 1.39224 8.95004 13.20512 -0.013921 -0.021051 -0.143061 1.53725 7.75294 15.45436 0.076584 0.080712 0.160388 6.19989 2.05644 13.86128 -0.111799 -0.023328 -0.098230 5.14248 2.80264 15.45436 0.076584 0.080712 0.160388 2.59466 7.00673 13.86128 -0.111799 -0.023328 -0.098230 0.17808 7.15046 15.14686 -0.075649 0.025843 -0.078141 0.33418 2.44102 14.64079 -0.023420 0.032584 -0.015666 3.78332 2.20016 15.14686 -0.075649 0.025843 -0.078141 3.93941 7.39131 14.64079 -0.023420 0.032584 -0.015666 0.89309 1.15451 19.74542 -0.100574 -0.065955 0.008407 0.81382 7.13321 22.42290 0.065934 -0.163316 -0.050969 4.49833 6.10481 19.74542 -0.100574 -0.065955 0.008407 4.41906 2.18292 22.42290 0.065934 -0.163316 -0.050969 1.86312 9.84322 20.20830 -0.001073 -0.079594 0.070515 2.02220 8.02355 22.02671 -0.019354 -0.017921 -0.236291 5.46836 4.89292 20.20830 -0.001073 -0.079594 0.070515 5.62743 3.07325 22.02671 -0.019354 -0.017921 -0.236291 0.74650 4.76605 20.38410 0.034485 0.074601 -0.005431 1.12104 2.81387 22.44463 0.002344 0.030077 0.035393 4.35173 -0.18425 20.38410 0.034485 0.074601 -0.005431 4.72627 7.76416 22.44463 0.002344 0.030077 0.035393 1.66078 5.97462 19.89099 0.157206 -0.030330 0.135175 1.76941 1.82965 21.42366 -0.073708 0.030671 0.002323 5.26602 1.02433 19.89099 0.157206 -0.030330 0.135175 5.37465 6.77994 21.42366 -0.073708 0.030671 0.002323 2.39090 5.05044 23.62705 0.002303 0.080719 0.073243 2.46011 2.91748 18.93269 0.033630 0.079163 0.103282 5.99614 0.10014 23.62705 0.002303 0.080719 0.073243 6.06534 7.86778 18.93269 0.033630 0.079163 0.103282 0.33258 0.06831 23.50474 0.031751 -0.058759 0.097961 0.46135 7.80014 18.92204 -0.001714 0.007177 0.097230 3.93782 5.01860 23.50474 0.031751 -0.058759 0.097961 4.06658 2.84985 18.92204 -0.001714 0.007177 0.097230 ----------------------------------------------------------------------------------- total drift: 0.001265 0.001128 0.002162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4626163464 eV energy without entropy= -503.4365006606 energy(sigma->0) = -503.44955850 d Force = 0.5448206E-01[ 0.413E-01, 0.677E-01] d Energy = 0.5450242E-01-0.204E-04 d Force = 0.1024083E+02[ 0.104E+02, 0.100E+02] d Ewald = 0.1024109E+02-0.265E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054502 1 .order -0.054482 -0.067691 -0.041273 (g-gl).g = 0.221E+00 g.g = 0.213E+00 gl.gl = 0.304E+00 g(Force) = 0.213E+00 g(Stress)= 0.000E+00 ortho = 0.425E-02 gamma = 0.72818 trial = 0.31341 opt step = 0.80305 (harmonic = 0.80305) maximal distance =0.03545465 next E = -503.494837 (d E = -0.08672) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4293730E-01 (-0.3839372E+01) number of electron 320.0000004 magnetization augmentation part 24.2539949 magnetization free energy = -0.498340024503E+03 energy without entropy= -0.498317076344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7755423E-01 (-0.8335668E-01) number of electron 320.0000004 magnetization augmentation part 24.2360394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.0272 free energy = -0.498417578730E+03 energy without entropy= -0.498384443570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1149582E-02 (-0.2671761E-02) number of electron 320.0000004 magnetization augmentation part 24.2692337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 1.1217 0.7445 free energy = -0.498418728311E+03 energy without entropy= -0.498398219084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7013929E-03 (-0.6558399E-02) number of electron 320.0000004 magnetization augmentation part 24.2563607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 1.1985 0.8100 0.2861 free energy = -0.498419429704E+03 energy without entropy= -0.498401140501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.4306656E-02 (-0.1053006E-01) number of electron 320.0000004 magnetization augmentation part 24.2524197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9109 1.8141 0.8657 0.8016 0.1621 free energy = -0.498415123048E+03 energy without entropy= -0.498394989884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8707885E-03 (-0.2473385E-02) number of electron 320.0000004 magnetization augmentation part 24.2158302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 1.9287 1.0279 0.4944 0.4944 0.1559 free energy = -0.498414252259E+03 energy without entropy= -0.498376096559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1561829E-02 (-0.3549043E-03) number of electron 320.0000004 magnetization augmentation part 24.2586562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 2.3344 1.0418 1.0418 0.4507 0.4507 0.1565 free energy = -0.498412690431E+03 energy without entropy= -0.498391779112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9472740E-03 (-0.1073417E-03) number of electron 320.0000004 magnetization augmentation part 24.2554374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 2.4544 1.2039 1.2039 0.8493 0.4481 0.4481 0.1566 free energy = -0.498411743156E+03 energy without entropy= -0.498389386707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2789214E-03 (-0.3967660E-04) number of electron 320.0000004 magnetization augmentation part 24.2509401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 2.5229 1.7843 1.1625 0.9011 0.9011 0.4453 0.4453 0.1567 free energy = -0.498411464235E+03 energy without entropy= -0.498386613107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1883570E-04 (-0.1220046E-04) number of electron 320.0000004 magnetization augmentation part 24.2489477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 2.6661 1.9220 1.1053 1.0197 1.0197 0.7808 0.4511 0.4511 0.1567 free energy = -0.498411483071E+03 energy without entropy= -0.498385441655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2611574E-04 (-0.9218622E-05) number of electron 320.0000004 magnetization augmentation part 24.2479701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.7018 2.2183 1.2670 1.2670 0.8990 0.8990 0.8805 0.4492 0.4492 0.1567 free energy = -0.498411509187E+03 energy without entropy= -0.498385069453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3163065E-04 (-0.7847532E-05) number of electron 320.0000004 magnetization augmentation part 24.2497880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.7590 2.1632 1.5133 1.5133 0.9175 0.9175 0.9370 0.7998 0.4492 0.4492 0.1567 free energy = -0.498411477556E+03 energy without entropy= -0.498385896726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2581728E-06 (-0.3270357E-05) number of electron 320.0000004 magnetization augmentation part 24.2497880 magnetization free energy = -0.498411477814E+03 energy without entropy= -0.498386358472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4290 2 -41.4290 3 -44.8739 4 -44.8739 5 -99.8311 6 -96.0738 7 -99.8311 8 -96.0732 9 -79.7045 10 -75.8471 11 -79.7045 12 -75.8478 13 -79.7257 14 -75.4732 15 -79.7257 16 -75.4722 17 -79.0561 18 -76.0795 19 -79.0561 20 -76.0793 21 -79.5392 22 -76.0395 23 -79.5392 24 -76.0388 25 -78.2851 26 -76.9506 27 -78.2851 28 -76.9507 29 -78.6312 30 -76.3562 31 -78.6312 32 -76.3561 33 -77.3878 34 -77.3693 35 -77.3879 36 -77.3693 37 -80.4377 38 -81.4871 39 -80.4377 40 -81.4871 41 -80.2299 42 -81.2727 43 -80.2299 44 -81.2727 45 -81.8473 46 -79.9062 47 -81.8473 48 -79.9062 49 -42.2266 50 -39.6238 51 -42.2266 52 -39.6240 53 -42.0921 54 -40.0050 55 -42.0921 56 -40.0050 57 -42.3442 58 -39.5577 59 -42.3442 60 -39.5577 61 -42.4156 62 -39.6372 63 -42.4156 64 -39.6370 65 -40.9865 66 -39.8815 67 -40.9866 68 -39.8813 69 -40.3731 70 -41.0118 71 -40.3732 72 -41.0117 73 -43.1385 74 -45.2175 75 -43.1385 76 -45.2175 77 -43.5185 78 -45.0564 79 -43.5185 80 -45.0564 81 -43.2963 82 -45.2555 83 -43.2963 84 -45.2555 85 -43.4525 86 -44.1370 87 -43.4525 88 -44.1370 89 -45.6512 90 -43.2642 91 -45.6512 92 -43.2642 93 -45.5252 94 -43.0806 95 -45.5252 96 -43.0806 E-fermi : -1.9485 XC(G=0): -4.3642 alpha+bet : -3.1374 Fermi energy: -1.9484765054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2156 2.00000 2 -28.1982 2.00000 3 -26.5634 2.00000 4 -26.5418 2.00000 5 -26.1466 2.00000 6 -26.1334 2.00000 7 -25.8871 2.00000 8 -25.8778 2.00000 9 -25.1092 2.00000 10 -24.9797 2.00000 11 -24.8524 2.00000 12 -24.8364 2.00000 13 -24.5092 2.00000 14 -24.5076 2.00000 15 -24.4223 2.00000 16 -24.4049 2.00000 17 -24.1311 2.00000 18 -24.0920 2.00000 19 -24.0099 2.00000 20 -23.9821 2.00000 21 -23.8764 2.00000 22 -23.8386 2.00000 23 -23.3698 2.00000 24 -23.3360 2.00000 25 -23.0487 2.00000 26 -23.0315 2.00000 27 -22.1584 2.00000 28 -22.1426 2.00000 29 -21.8303 2.00000 30 -21.8256 2.00000 31 -21.4806 2.00000 32 -21.4008 2.00000 33 -21.0986 2.00000 34 -20.9954 2.00000 35 -20.3745 2.00000 36 -20.3423 2.00000 37 -20.3152 2.00000 38 -20.2976 2.00000 39 -20.0549 2.00000 40 -19.9427 2.00000 41 -14.6389 2.00000 42 -14.3524 2.00000 43 -14.3197 2.00000 44 -14.1721 2.00000 45 -13.9268 2.00000 46 -13.9192 2.00000 47 -13.6131 2.00000 48 -13.5884 2.00000 49 -13.3325 2.00000 50 -13.0734 2.00000 51 -13.0080 2.00000 52 -12.6599 2.00000 53 -12.4770 2.00000 54 -12.3656 2.00000 55 -11.8640 2.00000 56 -11.7355 2.00000 57 -11.6257 2.00000 58 -11.4852 2.00000 59 -11.3620 2.00000 60 -11.3390 2.00000 61 -11.2674 2.00000 62 -11.2661 2.00000 63 -11.1471 2.00000 64 -10.9990 2.00000 65 -10.9408 2.00000 66 -10.8257 2.00000 67 -10.7928 2.00000 68 -10.6035 2.00000 69 -10.5348 2.00000 70 -10.5075 2.00000 71 -10.4001 2.00000 72 -10.3091 2.00000 73 -10.0069 2.00000 74 -9.9802 2.00000 75 -9.9603 2.00000 76 -9.9404 2.00000 77 -9.8613 2.00000 78 -9.7018 2.00000 79 -9.6427 2.00000 80 -9.5438 2.00000 81 -9.5187 2.00000 82 -9.4910 2.00000 83 -9.4199 2.00000 84 -9.3345 2.00000 85 -9.0437 2.00000 86 -8.7938 2.00000 87 -8.6730 2.00000 88 -8.6619 2.00000 89 -8.5498 2.00000 90 -8.5274 2.00000 91 -8.5003 2.00000 92 -8.4163 2.00000 93 -8.4030 2.00000 94 -8.2461 2.00000 95 -8.2374 2.00000 96 -8.1031 2.00000 97 -8.0783 2.00000 98 -8.0371 2.00000 99 -8.0032 2.00000 100 -7.9707 2.00000 101 -7.8810 2.00000 102 -7.8422 2.00000 103 -7.8009 2.00000 104 -7.7767 2.00000 105 -7.6828 2.00000 106 -7.6593 2.00000 107 -7.6087 2.00000 108 -7.5293 2.00000 109 -7.5019 2.00000 110 -7.4903 2.00000 111 -7.4250 2.00000 112 -7.3624 2.00000 113 -7.2890 2.00000 114 -7.1605 2.00000 115 -7.0986 2.00000 116 -6.9351 2.00000 117 -6.8746 2.00000 118 -6.7427 2.00000 119 -6.7152 2.00000 120 -6.6950 2.00000 121 -6.6041 2.00000 122 -6.5950 2.00000 123 -6.3890 2.00000 124 -6.3882 2.00000 125 -6.2487 2.00000 126 -6.0568 2.00000 127 -5.9613 2.00000 128 -5.9609 2.00000 129 -5.7990 2.00000 130 -5.7649 2.00000 131 -5.7565 2.00000 132 -5.7327 2.00000 133 -5.4977 2.00000 134 -5.4200 2.00000 135 -5.1918 2.00000 136 -5.1789 2.00000 137 -4.8847 2.00000 138 -4.8288 2.00000 139 -4.7976 2.00000 140 -4.5986 2.00000 141 -4.4868 2.00000 142 -4.3387 2.00000 143 -4.3340 2.00000 144 -4.2732 2.00000 145 -4.1567 2.00000 146 -4.1050 2.00000 147 -3.9489 2.00000 148 -3.8594 2.00000 149 -3.8364 2.00000 150 -3.8226 2.00000 151 -3.7088 2.00000 152 -3.7024 2.00000 153 -3.3311 2.00000 154 -3.2847 2.00000 155 -2.4674 2.00000 156 -2.3897 2.00000 157 -2.2758 2.00000 158 -2.2068 2.00000 159 -2.1418 2.00000 160 -2.0102 1.91901 161 -1.9755 1.55569 162 -1.0298 0.00000 163 -0.5631 0.00000 164 -0.1757 0.00000 165 0.5660 0.00000 166 0.8230 0.00000 167 0.8589 0.00000 168 1.2117 0.00000 169 1.4022 0.00000 170 1.5516 0.00000 171 1.8072 0.00000 172 1.9511 0.00000 173 2.1212 0.00000 174 2.2484 0.00000 175 2.3372 0.00000 176 2.3952 0.00000 177 2.6179 0.00000 178 2.7561 0.00000 179 2.8231 0.00000 180 2.8232 0.00000 181 2.9187 0.00000 182 3.0753 0.00000 183 3.0807 0.00000 184 3.2242 0.00000 185 3.2382 0.00000 186 3.3908 0.00000 187 3.5206 0.00000 188 3.5934 0.00000 189 3.7599 0.00000 190 3.8155 0.00000 191 3.8238 0.00000 192 3.9433 0.00000 193 4.0307 0.00000 194 4.0617 0.00000 195 4.1505 0.00000 196 4.1745 0.00000 197 4.1966 0.00000 198 4.2388 0.00000 199 4.2459 0.00000 200 4.3881 0.00000 201 4.5534 0.00000 202 4.5815 0.00000 203 4.5846 0.00000 204 4.6746 0.00000 205 4.7994 0.00000 206 4.8154 0.00000 207 4.9330 0.00000 208 4.9565 0.00000 209 5.1423 0.00000 210 5.1735 0.00000 211 5.2842 0.00000 212 5.2850 0.00000 213 5.3563 0.00000 214 5.4772 0.00000 215 5.4954 0.00000 216 5.5677 0.00000 217 5.5757 0.00000 218 5.6429 0.00000 219 5.6819 0.00000 220 5.7647 0.00000 221 5.8107 0.00000 222 5.8166 0.00000 223 5.8610 0.00000 224 5.9550 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2090 2.00000 2 -28.2002 2.00000 3 -26.5577 2.00000 4 -26.5469 2.00000 5 -26.1420 2.00000 6 -26.1354 2.00000 7 -25.8873 2.00000 8 -25.8826 2.00000 9 -25.0760 2.00000 10 -25.0112 2.00000 11 -24.8759 2.00000 12 -24.8585 2.00000 13 -24.5666 2.00000 14 -24.5445 2.00000 15 -24.4174 2.00000 16 -24.4086 2.00000 17 -24.0539 2.00000 18 -24.0457 2.00000 19 -24.0071 2.00000 20 -23.9871 2.00000 21 -23.8499 2.00000 22 -23.8235 2.00000 23 -23.3700 2.00000 24 -23.3528 2.00000 25 -23.0399 2.00000 26 -23.0309 2.00000 27 -22.1528 2.00000 28 -22.1445 2.00000 29 -21.8474 2.00000 30 -21.8441 2.00000 31 -21.4457 2.00000 32 -21.4041 2.00000 33 -21.0699 2.00000 34 -21.0210 2.00000 35 -20.3723 2.00000 36 -20.3539 2.00000 37 -20.3132 2.00000 38 -20.3064 2.00000 39 -20.0206 2.00000 40 -19.9650 2.00000 41 -14.6221 2.00000 42 -14.4293 2.00000 43 -14.3442 2.00000 44 -14.3283 2.00000 45 -13.9131 2.00000 46 -13.9035 2.00000 47 -13.6357 2.00000 48 -13.6198 2.00000 49 -13.2596 2.00000 50 -13.1380 2.00000 51 -12.8539 2.00000 52 -12.7522 2.00000 53 -12.6091 2.00000 54 -12.2631 2.00000 55 -11.8853 2.00000 56 -11.8387 2.00000 57 -11.4794 2.00000 58 -11.4656 2.00000 59 -11.3676 2.00000 60 -11.2331 2.00000 61 -11.1587 2.00000 62 -11.1518 2.00000 63 -11.0045 2.00000 64 -10.9524 2.00000 65 -10.8483 2.00000 66 -10.8307 2.00000 67 -10.7969 2.00000 68 -10.6969 2.00000 69 -10.5312 2.00000 70 -10.5290 2.00000 71 -10.4217 2.00000 72 -10.4188 2.00000 73 -10.0616 2.00000 74 -9.9457 2.00000 75 -9.9447 2.00000 76 -9.8979 2.00000 77 -9.8155 2.00000 78 -9.7717 2.00000 79 -9.6270 2.00000 80 -9.5528 2.00000 81 -9.5006 2.00000 82 -9.4582 2.00000 83 -9.3933 2.00000 84 -9.3230 2.00000 85 -9.0065 2.00000 86 -8.7752 2.00000 87 -8.7315 2.00000 88 -8.6953 2.00000 89 -8.6006 2.00000 90 -8.5238 2.00000 91 -8.4940 2.00000 92 -8.4234 2.00000 93 -8.3973 2.00000 94 -8.3438 2.00000 95 -8.1581 2.00000 96 -8.1532 2.00000 97 -8.0769 2.00000 98 -8.0586 2.00000 99 -8.0138 2.00000 100 -7.9893 2.00000 101 -7.9042 2.00000 102 -7.8773 2.00000 103 -7.8260 2.00000 104 -7.8069 2.00000 105 -7.6721 2.00000 106 -7.6473 2.00000 107 -7.5852 2.00000 108 -7.5469 2.00000 109 -7.4832 2.00000 110 -7.4445 2.00000 111 -7.4010 2.00000 112 -7.3852 2.00000 113 -7.3785 2.00000 114 -7.2563 2.00000 115 -7.0026 2.00000 116 -6.9554 2.00000 117 -6.8003 2.00000 118 -6.7527 2.00000 119 -6.7024 2.00000 120 -6.6935 2.00000 121 -6.6422 2.00000 122 -6.6334 2.00000 123 -6.3392 2.00000 124 -6.3373 2.00000 125 -6.1639 2.00000 126 -6.1191 2.00000 127 -6.0707 2.00000 128 -5.9975 2.00000 129 -5.8399 2.00000 130 -5.8391 2.00000 131 -5.7499 2.00000 132 -5.7362 2.00000 133 -5.5010 2.00000 134 -5.4458 2.00000 135 -5.1660 2.00000 136 -5.1558 2.00000 137 -4.8969 2.00000 138 -4.8562 2.00000 139 -4.7896 2.00000 140 -4.7088 2.00000 141 -4.4297 2.00000 142 -4.3761 2.00000 143 -4.2837 2.00000 144 -4.2395 2.00000 145 -4.1665 2.00000 146 -4.1499 2.00000 147 -3.9262 2.00000 148 -3.8917 2.00000 149 -3.8201 2.00000 150 -3.8181 2.00000 151 -3.7136 2.00000 152 -3.7104 2.00000 153 -3.3155 2.00000 154 -3.2905 2.00000 155 -2.4421 2.00000 156 -2.4044 2.00000 157 -2.1842 2.00000 158 -2.1529 2.00000 159 -2.0077 1.90591 160 -1.9898 1.75748 161 -1.8892 0.09357 162 -1.0390 0.00000 163 -0.4855 0.00000 164 -0.0595 0.00000 165 0.0068 0.00000 166 0.5446 0.00000 167 0.7057 0.00000 168 1.1615 0.00000 169 1.3521 0.00000 170 1.6794 0.00000 171 1.9543 0.00000 172 1.9737 0.00000 173 2.3296 0.00000 174 2.3434 0.00000 175 2.5358 0.00000 176 2.5610 0.00000 177 2.6239 0.00000 178 2.7562 0.00000 179 2.8970 0.00000 180 2.9750 0.00000 181 3.0453 0.00000 182 3.1781 0.00000 183 3.1971 0.00000 184 3.2881 0.00000 185 3.3437 0.00000 186 3.4160 0.00000 187 3.4633 0.00000 188 3.5357 0.00000 189 3.5548 0.00000 190 3.6311 0.00000 191 3.8070 0.00000 192 3.8895 0.00000 193 3.9188 0.00000 194 4.0101 0.00000 195 4.0757 0.00000 196 4.1759 0.00000 197 4.1894 0.00000 198 4.3017 0.00000 199 4.4056 0.00000 200 4.4698 0.00000 201 4.5441 0.00000 202 4.5963 0.00000 203 4.6804 0.00000 204 4.7160 0.00000 205 4.8260 0.00000 206 4.8396 0.00000 207 4.9092 0.00000 208 4.9942 0.00000 209 5.0408 0.00000 210 5.1737 0.00000 211 5.2069 0.00000 212 5.2948 0.00000 213 5.3107 0.00000 214 5.3872 0.00000 215 5.4641 0.00000 216 5.5515 0.00000 217 5.5532 0.00000 218 5.6138 0.00000 219 5.6298 0.00000 220 5.7436 0.00000 221 5.7965 0.00000 222 5.8357 0.00000 223 5.8911 0.00000 224 5.9491 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2070 2.00000 2 -28.2070 2.00000 3 -26.5528 2.00000 4 -26.5528 2.00000 5 -26.1399 2.00000 6 -26.1399 2.00000 7 -25.8825 2.00000 8 -25.8825 2.00000 9 -25.0472 2.00000 10 -25.0472 2.00000 11 -24.8437 2.00000 12 -24.8437 2.00000 13 -24.5088 2.00000 14 -24.5088 2.00000 15 -24.4140 2.00000 16 -24.4133 2.00000 17 -24.1069 2.00000 18 -24.1069 2.00000 19 -24.0056 2.00000 20 -24.0056 2.00000 21 -23.8478 2.00000 22 -23.8478 2.00000 23 -23.3543 2.00000 24 -23.3543 2.00000 25 -23.0409 2.00000 26 -23.0409 2.00000 27 -22.1510 2.00000 28 -22.1509 2.00000 29 -21.8283 2.00000 30 -21.8282 2.00000 31 -21.4393 2.00000 32 -21.4392 2.00000 33 -21.0516 2.00000 34 -21.0515 2.00000 35 -20.3572 2.00000 36 -20.3565 2.00000 37 -20.3063 2.00000 38 -20.3056 2.00000 39 -19.9970 2.00000 40 -19.9967 2.00000 41 -14.4569 2.00000 42 -14.4569 2.00000 43 -14.3360 2.00000 44 -14.3360 2.00000 45 -13.9178 2.00000 46 -13.9178 2.00000 47 -13.5937 2.00000 48 -13.5937 2.00000 49 -13.0658 2.00000 50 -13.0658 2.00000 51 -12.8690 2.00000 52 -12.8690 2.00000 53 -12.5877 2.00000 54 -12.5877 2.00000 55 -11.6223 2.00000 56 -11.6223 2.00000 57 -11.5356 2.00000 58 -11.5356 2.00000 59 -11.4733 2.00000 60 -11.4733 2.00000 61 -11.2416 2.00000 62 -11.2416 2.00000 63 -10.9534 2.00000 64 -10.9534 2.00000 65 -10.8449 2.00000 66 -10.8449 2.00000 67 -10.7640 2.00000 68 -10.7637 2.00000 69 -10.6281 2.00000 70 -10.6280 2.00000 71 -10.4527 2.00000 72 -10.4527 2.00000 73 -9.9883 2.00000 74 -9.9882 2.00000 75 -9.8823 2.00000 76 -9.8823 2.00000 77 -9.7072 2.00000 78 -9.7072 2.00000 79 -9.6079 2.00000 80 -9.6078 2.00000 81 -9.5250 2.00000 82 -9.5249 2.00000 83 -9.3875 2.00000 84 -9.3875 2.00000 85 -8.8862 2.00000 86 -8.8861 2.00000 87 -8.7051 2.00000 88 -8.7051 2.00000 89 -8.5110 2.00000 90 -8.5110 2.00000 91 -8.4731 2.00000 92 -8.4731 2.00000 93 -8.3376 2.00000 94 -8.3376 2.00000 95 -8.1555 2.00000 96 -8.1555 2.00000 97 -8.0817 2.00000 98 -8.0817 2.00000 99 -7.9691 2.00000 100 -7.9689 2.00000 101 -7.8420 2.00000 102 -7.8420 2.00000 103 -7.7702 2.00000 104 -7.7702 2.00000 105 -7.6618 2.00000 106 -7.6618 2.00000 107 -7.5268 2.00000 108 -7.5265 2.00000 109 -7.5017 2.00000 110 -7.5016 2.00000 111 -7.4197 2.00000 112 -7.4197 2.00000 113 -7.2692 2.00000 114 -7.2692 2.00000 115 -7.0637 2.00000 116 -7.0635 2.00000 117 -6.8031 2.00000 118 -6.8030 2.00000 119 -6.7175 2.00000 120 -6.7173 2.00000 121 -6.5946 2.00000 122 -6.5944 2.00000 123 -6.3689 2.00000 124 -6.3688 2.00000 125 -6.1020 2.00000 126 -6.1019 2.00000 127 -5.9949 2.00000 128 -5.9948 2.00000 129 -5.7824 2.00000 130 -5.7824 2.00000 131 -5.7429 2.00000 132 -5.7429 2.00000 133 -5.4566 2.00000 134 -5.4566 2.00000 135 -5.1912 2.00000 136 -5.1911 2.00000 137 -4.8603 2.00000 138 -4.8602 2.00000 139 -4.6713 2.00000 140 -4.6713 2.00000 141 -4.4149 2.00000 142 -4.4148 2.00000 143 -4.2943 2.00000 144 -4.2942 2.00000 145 -4.1663 2.00000 146 -4.1662 2.00000 147 -3.9024 2.00000 148 -3.9019 2.00000 149 -3.8159 2.00000 150 -3.8152 2.00000 151 -3.7197 2.00000 152 -3.7192 2.00000 153 -3.3050 2.00000 154 -3.3050 2.00000 155 -2.4249 2.00000 156 -2.4244 2.00000 157 -2.1728 2.00000 158 -2.1722 2.00000 159 -1.9969 1.82905 160 -1.9961 1.82214 161 -1.8603 0.01261 162 -1.8603 0.01261 163 0.0335 0.00000 164 0.0335 0.00000 165 0.5864 0.00000 166 0.5864 0.00000 167 1.1387 0.00000 168 1.1387 0.00000 169 1.3132 0.00000 170 1.3132 0.00000 171 1.5615 0.00000 172 1.5615 0.00000 173 2.3314 0.00000 174 2.3314 0.00000 175 2.4464 0.00000 176 2.4464 0.00000 177 2.7146 0.00000 178 2.7146 0.00000 179 2.8605 0.00000 180 2.8605 0.00000 181 3.0591 0.00000 182 3.0592 0.00000 183 3.1638 0.00000 184 3.1638 0.00000 185 3.3427 0.00000 186 3.3427 0.00000 187 3.5120 0.00000 188 3.5121 0.00000 189 3.7719 0.00000 190 3.7722 0.00000 191 3.9041 0.00000 192 3.9041 0.00000 193 4.0528 0.00000 194 4.0528 0.00000 195 4.1577 0.00000 196 4.1577 0.00000 197 4.2710 0.00000 198 4.2711 0.00000 199 4.4043 0.00000 200 4.4043 0.00000 201 4.5957 0.00000 202 4.5960 0.00000 203 4.6905 0.00000 204 4.6906 0.00000 205 4.7629 0.00000 206 4.7630 0.00000 207 4.8813 0.00000 208 4.8813 0.00000 209 5.0683 0.00000 210 5.0683 0.00000 211 5.2532 0.00000 212 5.2532 0.00000 213 5.2919 0.00000 214 5.2920 0.00000 215 5.3881 0.00000 216 5.3882 0.00000 217 5.4807 0.00000 218 5.4808 0.00000 219 5.7118 0.00000 220 5.7118 0.00000 221 5.7474 0.00000 222 5.7475 0.00000 223 5.8288 0.00000 224 5.8289 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2061 2.00000 2 -28.2031 2.00000 3 -26.5558 2.00000 4 -26.5488 2.00000 5 -26.1474 2.00000 6 -26.1301 2.00000 7 -25.8874 2.00000 8 -25.8829 2.00000 9 -25.0879 2.00000 10 -24.9909 2.00000 11 -24.9035 2.00000 12 -24.8246 2.00000 13 -24.5698 2.00000 14 -24.5599 2.00000 15 -24.4134 2.00000 16 -24.4126 2.00000 17 -24.0662 2.00000 18 -24.0262 2.00000 19 -24.0125 2.00000 20 -23.9801 2.00000 21 -23.8660 2.00000 22 -23.8111 2.00000 23 -23.3691 2.00000 24 -23.3537 2.00000 25 -23.0428 2.00000 26 -23.0284 2.00000 27 -22.1518 2.00000 28 -22.1457 2.00000 29 -21.8555 2.00000 30 -21.8386 2.00000 31 -21.4369 2.00000 32 -21.4044 2.00000 33 -21.0820 2.00000 34 -21.0151 2.00000 35 -20.3784 2.00000 36 -20.3481 2.00000 37 -20.3117 2.00000 38 -20.3066 2.00000 39 -20.0255 2.00000 40 -19.9608 2.00000 41 -14.6006 2.00000 42 -14.4665 2.00000 43 -14.3484 2.00000 44 -14.3254 2.00000 45 -13.9226 2.00000 46 -13.8950 2.00000 47 -13.6449 2.00000 48 -13.6029 2.00000 49 -13.1887 2.00000 50 -13.0730 2.00000 51 -12.8848 2.00000 52 -12.8356 2.00000 53 -12.5747 2.00000 54 -12.4716 2.00000 55 -11.7051 2.00000 56 -11.6725 2.00000 57 -11.5234 2.00000 58 -11.4570 2.00000 59 -11.4527 2.00000 60 -11.3648 2.00000 61 -11.2081 2.00000 62 -11.0776 2.00000 63 -10.9717 2.00000 64 -10.9069 2.00000 65 -10.8680 2.00000 66 -10.7980 2.00000 67 -10.7677 2.00000 68 -10.7253 2.00000 69 -10.6042 2.00000 70 -10.5088 2.00000 71 -10.4490 2.00000 72 -10.4464 2.00000 73 -9.9835 2.00000 74 -9.9753 2.00000 75 -9.9514 2.00000 76 -9.9198 2.00000 77 -9.7301 2.00000 78 -9.7190 2.00000 79 -9.6334 2.00000 80 -9.5696 2.00000 81 -9.5512 2.00000 82 -9.4855 2.00000 83 -9.3906 2.00000 84 -9.2651 2.00000 85 -9.0048 2.00000 86 -8.9208 2.00000 87 -8.7384 2.00000 88 -8.7185 2.00000 89 -8.5391 2.00000 90 -8.5352 2.00000 91 -8.4525 2.00000 92 -8.4519 2.00000 93 -8.4060 2.00000 94 -8.3183 2.00000 95 -8.1905 2.00000 96 -8.1229 2.00000 97 -8.1137 2.00000 98 -8.0427 2.00000 99 -7.9881 2.00000 100 -7.9821 2.00000 101 -7.9189 2.00000 102 -7.9179 2.00000 103 -7.7696 2.00000 104 -7.7675 2.00000 105 -7.6286 2.00000 106 -7.5701 2.00000 107 -7.5332 2.00000 108 -7.5278 2.00000 109 -7.4835 2.00000 110 -7.4742 2.00000 111 -7.4536 2.00000 112 -7.3805 2.00000 113 -7.3273 2.00000 114 -7.3074 2.00000 115 -7.1413 2.00000 116 -7.0035 2.00000 117 -6.8087 2.00000 118 -6.7587 2.00000 119 -6.7387 2.00000 120 -6.7091 2.00000 121 -6.6464 2.00000 122 -6.5328 2.00000 123 -6.3688 2.00000 124 -6.2528 2.00000 125 -6.1464 2.00000 126 -6.1320 2.00000 127 -6.0766 2.00000 128 -6.0459 2.00000 129 -5.8386 2.00000 130 -5.8377 2.00000 131 -5.7568 2.00000 132 -5.7319 2.00000 133 -5.5183 2.00000 134 -5.4150 2.00000 135 -5.1667 2.00000 136 -5.1462 2.00000 137 -4.8842 2.00000 138 -4.8607 2.00000 139 -4.7596 2.00000 140 -4.7260 2.00000 141 -4.4134 2.00000 142 -4.4107 2.00000 143 -4.2732 2.00000 144 -4.2686 2.00000 145 -4.1697 2.00000 146 -4.1293 2.00000 147 -3.9140 2.00000 148 -3.8995 2.00000 149 -3.8363 2.00000 150 -3.8058 2.00000 151 -3.7238 2.00000 152 -3.7118 2.00000 153 -3.3137 2.00000 154 -3.2858 2.00000 155 -2.4511 2.00000 156 -2.4042 2.00000 157 -2.1753 2.00000 158 -2.1518 2.00000 159 -2.0061 1.89693 160 -1.9910 1.77054 161 -1.5507 0.00000 162 -1.4952 0.00000 163 -0.5340 0.00000 164 -0.3827 0.00000 165 0.4329 0.00000 166 0.5644 0.00000 167 1.1154 0.00000 168 1.1601 0.00000 169 1.5810 0.00000 170 1.6551 0.00000 171 1.7239 0.00000 172 1.7792 0.00000 173 2.2806 0.00000 174 2.3209 0.00000 175 2.5107 0.00000 176 2.5403 0.00000 177 2.7036 0.00000 178 2.7149 0.00000 179 2.8024 0.00000 180 2.8403 0.00000 181 3.0395 0.00000 182 3.0698 0.00000 183 3.2208 0.00000 184 3.2805 0.00000 185 3.3508 0.00000 186 3.3753 0.00000 187 3.4898 0.00000 188 3.5146 0.00000 189 3.6287 0.00000 190 3.6532 0.00000 191 3.7557 0.00000 192 3.9366 0.00000 193 3.9792 0.00000 194 3.9824 0.00000 195 4.1350 0.00000 196 4.1724 0.00000 197 4.2585 0.00000 198 4.3247 0.00000 199 4.4348 0.00000 200 4.4999 0.00000 201 4.5297 0.00000 202 4.6191 0.00000 203 4.6567 0.00000 204 4.7615 0.00000 205 4.8160 0.00000 206 4.9055 0.00000 207 4.9375 0.00000 208 4.9829 0.00000 209 5.0660 0.00000 210 5.1352 0.00000 211 5.1858 0.00000 212 5.2109 0.00000 213 5.2955 0.00000 214 5.3435 0.00000 215 5.3622 0.00000 216 5.4894 0.00000 217 5.5706 0.00000 218 5.6208 0.00000 219 5.6339 0.00000 220 5.7223 0.00000 221 5.7434 0.00000 222 5.7594 0.00000 223 5.8649 0.00000 224 5.8933 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.678 -0.000 0.003 -0.002 -0.000 0.007 -0.004 9.678 30.937 -0.000 0.013 -0.008 -0.000 0.028 -0.015 -0.000 -0.000 6.923 0.001 -0.000 10.353 0.002 -0.001 0.003 0.013 0.001 6.924 0.001 0.002 10.355 0.002 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.002 10.352 -0.000 -0.000 10.353 0.002 -0.001 14.567 0.002 -0.001 0.007 0.028 0.002 10.355 0.002 0.002 14.569 0.004 -0.004 -0.015 -0.001 0.002 10.352 -0.001 0.004 14.564 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.001 0.002 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.010 0.002 -0.000 0.011 0.002 0.001 0.003 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 -0.005 -0.045 0.024 0.000 0.006 -0.004 0.005 0.002 -0.008 -0.020 0.014 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.005 -0.000 0.098 -0.000 0.002 -0.010 0.000 -0.000 0.004 -0.000 0.002 -0.002 -0.007 -0.045 0.001 -0.000 0.099 -0.012 0.000 -0.011 0.002 -0.003 0.002 -0.000 0.015 -0.011 0.024 -0.001 0.002 -0.012 0.113 -0.000 0.002 -0.012 -0.008 -0.002 0.006 -0.021 0.001 0.000 0.000 -0.010 0.000 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.006 -0.000 0.000 -0.011 0.002 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.004 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.008 0.003 0.008 0.012 0.002 -0.000 -0.000 0.002 -0.002 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.002 -0.000 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.020 0.001 -0.002 0.015 -0.021 0.000 -0.002 0.002 0.008 0.004 -0.013 0.041 -0.006 0.014 -0.001 -0.007 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289666 Edisp (eV): -5.08315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77944.74524 77792.88277-84433.02366 -129.22749 673.73827 63.62316 Hartree 82632.69203 82829.67161-76886.82857 -102.56611 345.09496 111.68209 E(xc) -1467.93313 -1470.11502 -1471.97255 -0.38729 1.74674 -0.17842 Local ************************156976.23007 235.09519 -943.07068 -203.25960 n-local -844.17660 -841.78421 -849.85830 0.26550 2.95255 -0.18267 augment 203.03556 213.73527 218.36710 -0.35728 -4.85172 1.98149 Kinetic 6008.27847 6154.62222 6233.07014 -4.13012 -72.52484 27.91658 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52421 -6.71746 -5.91798 -0.03531 0.23693 0.00935 ------------------------------------------------------------------------------------- Total 0.22323 -3.06952 -7.19509 -1.34291 3.32220 1.59199 in kB 0.19269 -2.64961 -6.21082 -1.15920 2.86773 1.37421 external pressure = -2.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.853E+01 -.161E+01 0.140E+03 -.769E+01 0.157E+01 -.141E+03 -.869E+00 0.161E+00 0.155E+01 0.557E-03 -.329E-02 -.417E-04 0.853E+01 -.162E+01 0.140E+03 -.769E+01 0.157E+01 -.141E+03 -.869E+00 0.161E+00 0.155E+01 -.649E-03 0.323E-02 0.111E-02 -.492E+00 0.181E+00 -.278E+03 -.163E-01 0.909E-01 0.276E+03 0.582E+00 -.851E-01 0.150E+01 -.287E-04 -.312E-04 0.402E-03 -.492E+00 0.181E+00 -.278E+03 -.163E-01 0.909E-01 0.276E+03 0.582E+00 -.851E-01 0.150E+01 -.409E-04 0.112E-03 0.472E-03 0.469E+01 -.180E+02 -.282E+03 -.548E+01 0.200E+02 0.277E+03 0.678E+00 -.146E+01 0.399E+01 -.594E-04 -.579E-03 0.112E-02 0.509E+01 0.158E+02 0.990E+03 -.637E+01 -.175E+02 -.996E+03 0.135E+01 0.125E+01 0.621E+01 -.149E-02 -.928E-03 0.193E-01 0.469E+01 -.180E+02 -.282E+03 -.548E+01 0.200E+02 0.277E+03 0.678E+00 -.146E+01 0.399E+01 0.217E-03 0.460E-03 0.278E-02 0.508E+01 0.158E+02 0.990E+03 -.637E+01 -.175E+02 -.996E+03 0.135E+01 0.125E+01 0.621E+01 0.153E-02 0.819E-03 -.217E-01 -.183E+03 0.105E+03 -.266E+03 0.217E+03 -.125E+03 0.262E+03 -.343E+02 0.203E+02 0.338E+01 -.129E-03 -.802E-05 0.310E-02 0.201E+03 -.174E+03 0.110E+04 -.231E+03 0.206E+03 -.111E+04 0.301E+02 -.318E+02 0.137E+02 0.128E-01 -.209E-01 -.384E-02 -.183E+03 0.105E+03 -.266E+03 0.217E+03 -.125E+03 0.262E+03 -.343E+02 0.203E+02 0.338E+01 -.345E-04 0.568E-04 0.131E-02 0.201E+03 -.174E+03 0.110E+04 -.231E+03 0.206E+03 -.111E+04 0.301E+02 -.318E+02 0.137E+02 -.141E-01 0.230E-01 0.221E-03 0.784E+01 -.979E+02 -.793E+03 -.991E+01 0.113E+03 0.827E+03 0.213E+01 -.150E+02 -.338E+02 -.740E-04 -.545E-03 0.888E-03 0.138E+00 0.206E+03 0.128E+04 -.360E-01 -.242E+03 -.132E+04 -.967E-01 0.358E+02 0.394E+02 0.151E-03 -.224E-01 -.150E-01 0.784E+01 -.979E+02 -.793E+03 -.991E+01 0.113E+03 0.827E+03 0.213E+01 -.150E+02 -.338E+02 0.166E-04 0.226E-03 0.135E-02 0.138E+00 0.206E+03 0.128E+04 -.360E-01 -.242E+03 -.132E+04 -.967E-01 0.358E+02 0.394E+02 0.554E-03 0.201E-01 0.671E-02 -.893E+01 -.167E+03 0.134E+03 0.104E+02 0.198E+03 -.171E+03 -.142E+01 -.313E+02 0.377E+02 0.455E-04 -.178E-02 0.130E-02 0.576E+02 0.121E+03 0.533E+03 -.646E+02 -.136E+03 -.505E+03 0.717E+01 0.150E+02 -.290E+02 -.529E-02 -.149E-01 0.235E-01 -.893E+01 -.167E+03 0.134E+03 0.104E+02 0.198E+03 -.171E+03 -.142E+01 -.313E+02 0.377E+02 0.729E-03 0.212E-02 0.258E-02 0.576E+02 0.121E+03 0.533E+03 -.646E+02 -.136E+03 -.505E+03 0.717E+01 0.150E+02 -.290E+02 0.479E-02 0.141E-01 -.208E-01 0.182E+03 0.127E+03 -.244E+03 -.215E+03 -.154E+03 0.238E+03 0.330E+02 0.265E+02 0.546E+01 -.121E-03 0.410E-04 0.102E-02 -.255E+03 -.806E+02 0.100E+04 0.292E+03 0.969E+02 -.101E+04 -.368E+02 -.163E+02 0.318E+01 0.171E-01 0.119E-01 0.594E-02 0.182E+03 0.127E+03 -.244E+03 -.215E+03 -.154E+03 0.238E+03 0.330E+02 0.265E+02 0.546E+01 0.249E-03 -.156E-03 0.338E-02 -.255E+03 -.806E+02 0.100E+04 0.292E+03 0.969E+02 -.101E+04 -.368E+02 -.163E+02 0.318E+01 -.151E-01 -.108E-01 -.732E-02 -.203E+02 -.262E+02 0.222E+03 0.421E+01 0.328E+02 -.259E+03 0.160E+02 -.656E+01 0.367E+02 -.732E-03 -.347E-02 0.465E-02 0.336E+02 0.303E+02 0.570E+03 -.285E+02 -.423E+02 -.542E+03 -.528E+01 0.122E+02 -.280E+02 0.751E-02 -.150E-01 -.179E-02 -.203E+02 -.262E+02 0.222E+03 0.421E+01 0.328E+02 -.259E+03 0.160E+02 -.656E+01 0.367E+02 0.123E-02 0.414E-02 0.121E-02 0.336E+02 0.303E+02 0.570E+03 -.285E+02 -.423E+02 -.542E+03 -.528E+01 0.122E+02 -.280E+02 -.780E-02 0.154E-01 0.475E-02 -.333E+02 0.464E+02 0.640E+02 0.700E+02 -.656E+02 -.649E+02 -.366E+02 0.190E+02 0.737E+00 -.933E-03 0.326E-02 0.258E-02 0.440E+02 -.615E+02 0.778E+03 -.705E+02 0.737E+02 -.771E+03 0.266E+02 -.123E+02 -.675E+01 0.632E-02 0.217E-01 0.740E-03 -.333E+02 0.464E+02 0.640E+02 0.700E+02 -.656E+02 -.649E+02 -.366E+02 0.190E+02 0.737E+00 0.628E-03 -.312E-02 0.302E-02 0.440E+02 -.615E+02 0.778E+03 -.705E+02 0.737E+02 -.771E+03 0.266E+02 -.123E+02 -.675E+01 -.603E-02 -.219E-01 0.123E-02 0.432E+02 -.157E+02 0.203E+03 -.601E+02 0.336E+02 -.174E+03 0.170E+02 -.179E+02 -.288E+02 0.359E-04 -.259E-02 -.647E-02 -.357E+02 -.423E+01 0.502E+03 0.209E+02 -.117E+02 -.477E+03 0.148E+02 0.161E+02 -.250E+02 0.555E-02 -.271E-02 0.109E-01 0.432E+02 -.157E+02 0.203E+03 -.601E+02 0.336E+02 -.174E+03 0.170E+02 -.179E+02 -.288E+02 0.294E-04 0.270E-02 0.118E-01 -.357E+02 -.424E+01 0.502E+03 0.209E+02 -.117E+02 -.477E+03 0.148E+02 0.161E+02 -.250E+02 -.538E-02 0.282E-02 -.684E-02 0.103E+02 0.850E+01 -.752E+03 -.246E+02 -.730E+01 0.777E+03 0.143E+02 -.835E+00 -.257E+02 -.361E-03 -.726E-04 0.174E-02 -.262E+02 -.800E+01 -.107E+04 0.910E+01 0.409E+02 0.109E+04 0.171E+02 -.324E+02 -.202E+02 -.175E-03 -.127E-03 0.174E-02 0.103E+02 0.850E+01 -.752E+03 -.246E+02 -.730E+01 0.777E+03 0.143E+02 -.835E+00 -.257E+02 -.331E-03 0.551E-03 0.153E-02 -.262E+02 -.800E+01 -.107E+04 0.910E+01 0.409E+02 0.109E+04 0.171E+02 -.324E+02 -.202E+02 -.166E-03 -.263E-04 0.193E-02 0.568E+01 -.201E+02 -.794E+03 0.784E+01 0.220E+02 0.824E+03 -.134E+02 -.199E+01 -.299E+02 0.170E-03 0.368E-03 0.179E-02 -.201E+02 0.389E+01 -.102E+04 0.540E+02 0.872E+01 0.103E+04 -.340E+02 -.127E+02 -.341E+01 -.185E-03 0.105E-03 0.228E-02 0.568E+01 -.201E+02 -.794E+03 0.784E+01 0.220E+02 0.824E+03 -.134E+02 -.199E+01 -.299E+02 0.223E-03 -.223E-03 0.204E-02 -.201E+02 0.389E+01 -.102E+04 0.540E+02 0.872E+01 0.103E+04 -.340E+02 -.127E+02 -.341E+01 -.165E-03 0.451E-04 0.203E-02 0.170E+02 -.635E+02 -.106E+04 -.192E+02 0.883E+02 0.103E+04 0.209E+01 -.248E+02 0.353E+02 -.254E-03 0.224E-03 0.226E-02 -.389E+01 0.484E+01 -.481E+03 0.557E+01 0.915E+00 0.509E+03 -.178E+01 -.584E+01 -.285E+02 -.772E-04 0.187E-03 0.261E-02 0.170E+02 -.635E+02 -.106E+04 -.192E+02 0.883E+02 0.103E+04 0.209E+01 -.248E+02 0.353E+02 -.245E-03 0.918E-04 0.229E-02 -.389E+01 0.485E+01 -.481E+03 0.557E+01 0.915E+00 0.509E+03 -.178E+01 -.584E+01 -.285E+02 0.405E-04 -.405E-03 0.129E-02 0.160E+01 -.337E+02 -.422E+02 -.315E+01 0.382E+02 0.487E+02 0.154E+01 -.449E+01 -.665E+01 -.834E-04 -.197E-03 0.800E-03 0.839E+00 0.140E+02 0.176E+03 0.124E+01 -.169E+02 -.182E+03 -.218E+01 0.277E+01 0.536E+01 0.292E-02 -.378E-02 -.189E-02 0.160E+01 -.338E+02 -.422E+02 -.315E+01 0.382E+02 0.487E+02 0.154E+01 -.449E+01 -.665E+01 0.498E-04 0.351E-03 0.223E-03 0.846E+00 0.140E+02 0.176E+03 0.124E+01 -.169E+02 -.182E+03 -.218E+01 0.277E+01 0.536E+01 -.299E-02 0.384E-02 0.195E-02 -.553E+02 0.347E+02 0.168E+02 0.618E+02 -.401E+02 -.151E+02 -.634E+01 0.525E+01 -.162E+01 -.481E-04 -.771E-03 0.608E-03 0.380E+02 -.233E+02 0.123E+03 -.426E+02 0.280E+02 -.125E+03 0.478E+01 -.481E+01 0.170E+01 0.916E-03 -.330E-02 0.158E-02 -.553E+02 0.347E+02 0.168E+02 0.618E+02 -.401E+02 -.151E+02 -.634E+01 0.525E+01 -.162E+01 0.340E-03 0.569E-03 0.328E-03 0.380E+02 -.233E+02 0.123E+03 -.426E+02 0.280E+02 -.125E+03 0.478E+01 -.481E+01 0.170E+01 -.849E-03 0.319E-02 -.123E-02 0.595E+02 0.289E+02 0.360E+02 -.669E+02 -.324E+02 -.376E+02 0.735E+01 0.353E+01 0.151E+01 -.197E-03 0.562E-03 0.415E-03 -.368E+02 -.237E+02 0.123E+03 0.430E+02 0.273E+02 -.123E+03 -.617E+01 -.363E+01 -.195E+00 0.193E-02 0.321E-02 -.138E-02 0.595E+02 0.289E+02 0.360E+02 -.669E+02 -.324E+02 -.376E+02 0.735E+01 0.353E+01 0.151E+01 0.237E-04 -.609E-03 0.402E-03 -.368E+02 -.237E+02 0.123E+03 0.430E+02 0.273E+02 -.123E+03 -.617E+01 -.363E+01 -.195E+00 -.200E-02 -.328E-02 0.155E-02 0.184E+02 -.557E+02 -.136E+02 -.199E+02 0.636E+02 0.164E+02 0.143E+01 -.771E+01 -.269E+01 -.123E-03 0.382E-03 0.149E-03 -.164E+02 0.289E+02 0.181E+03 0.175E+02 -.350E+02 -.185E+03 -.109E+01 0.620E+01 0.394E+01 0.164E-02 0.539E-02 0.528E-03 0.184E+02 -.557E+02 -.136E+02 -.199E+02 0.636E+02 0.164E+02 0.143E+01 -.771E+01 -.269E+01 0.748E-04 -.325E-03 0.712E-03 -.164E+02 0.289E+02 0.181E+03 0.175E+02 -.350E+02 -.185E+03 -.109E+01 0.620E+01 0.394E+01 -.162E-02 -.533E-02 -.604E-03 -.645E+02 -.627E-01 0.684E+02 0.718E+02 -.599E+00 -.703E+02 -.743E+01 0.695E+00 0.217E+01 -.509E-03 -.467E-03 -.134E-02 0.697E-01 -.328E+01 0.165E+03 -.320E+01 0.392E+01 -.170E+03 0.306E+01 -.667E+00 0.538E+01 0.269E-02 -.547E-03 0.310E-02 -.645E+02 -.637E-01 0.683E+02 0.718E+02 -.599E+00 -.703E+02 -.743E+01 0.695E+00 0.217E+01 0.302E-03 0.484E-03 0.216E-02 0.755E-01 -.328E+01 0.165E+03 -.320E+01 0.392E+01 -.170E+03 0.306E+01 -.667E+00 0.538E+01 -.256E-02 0.527E-03 -.276E-02 0.334E+02 0.409E+02 0.829E+02 -.366E+02 -.460E+02 -.872E+02 0.299E+01 0.499E+01 0.412E+01 0.303E-03 0.246E-03 -.191E-02 -.607E+02 -.398E+02 0.101E+03 0.675E+02 0.439E+02 -.102E+03 -.682E+01 -.418E+01 0.742E+00 0.125E-03 0.231E-03 0.131E-02 0.334E+02 0.409E+02 0.829E+02 -.366E+02 -.460E+02 -.872E+02 0.299E+01 0.499E+01 0.412E+01 -.209E-03 -.589E-04 0.276E-02 -.607E+02 -.398E+02 0.101E+03 0.675E+02 0.439E+02 -.102E+03 -.682E+01 -.418E+01 0.742E+00 -.247E-03 -.264E-03 -.786E-03 0.647E+01 -.162E+02 -.552E+02 -.765E+01 0.199E+02 0.508E+02 0.115E+01 -.385E+01 0.458E+01 -.612E-05 -.120E-03 0.407E-03 0.254E+02 0.787E+02 -.176E+03 -.283E+02 -.870E+02 0.176E+03 0.289E+01 0.794E+01 0.828E-01 0.119E-04 -.435E-06 0.264E-03 0.647E+01 -.162E+02 -.552E+02 -.765E+01 0.199E+02 0.508E+02 0.115E+01 -.385E+01 0.458E+01 0.760E-06 0.672E-05 0.289E-03 0.254E+02 0.787E+02 -.176E+03 -.283E+02 -.870E+02 0.176E+03 0.289E+01 0.794E+01 0.828E-01 0.126E-04 -.408E-05 0.299E-03 -.415E+02 0.192E+02 -.926E+02 0.472E+02 -.233E+02 0.906E+02 -.551E+01 0.386E+01 0.207E+01 -.121E-03 0.146E-04 0.268E-03 -.727E+02 0.390E+00 -.140E+03 0.800E+02 -.424E+00 0.136E+03 -.735E+01 0.239E-02 0.364E+01 -.457E-04 -.341E-04 0.230E-03 -.415E+02 0.192E+02 -.926E+02 0.472E+02 -.233E+02 0.906E+02 -.551E+01 0.386E+01 0.207E+01 -.107E-03 0.150E-03 0.265E-03 -.727E+02 0.390E+00 -.140E+03 0.800E+02 -.424E+00 0.136E+03 -.735E+01 0.239E-02 0.364E+01 -.415E-04 -.160E-04 0.271E-03 0.405E+02 0.191E+02 -.109E+03 -.461E+02 -.230E+02 0.107E+03 0.552E+01 0.395E+01 0.168E+01 0.126E-03 0.153E-03 0.247E-03 0.703E+02 -.176E+02 -.216E+03 -.773E+02 0.191E+02 0.220E+03 0.706E+01 -.154E+01 -.394E+01 0.159E-03 -.335E-04 0.269E-03 0.405E+02 0.191E+02 -.109E+03 -.461E+02 -.230E+02 0.107E+03 0.552E+01 0.395E+01 0.168E+01 0.129E-03 0.309E-04 0.256E-03 0.703E+02 -.176E+02 -.216E+03 -.773E+02 0.191E+02 0.220E+03 0.706E+01 -.154E+01 -.394E+01 0.161E-03 -.422E-04 0.239E-03 -.694E+00 -.305E+02 -.539E+02 0.180E+01 0.352E+02 0.483E+02 -.958E+00 -.471E+01 0.566E+01 -.520E-05 0.127E-04 0.261E-03 0.233E+01 0.479E+02 -.123E+03 -.369E+01 -.536E+02 0.119E+03 0.127E+01 0.573E+01 0.410E+01 -.647E-05 0.402E-04 0.305E-03 -.694E+00 -.305E+02 -.539E+02 0.180E+01 0.352E+02 0.483E+02 -.958E+00 -.471E+01 0.566E+01 0.117E-04 -.114E-03 0.391E-03 0.233E+01 0.479E+02 -.123E+03 -.369E+01 -.536E+02 0.119E+03 0.127E+01 0.573E+01 0.410E+01 -.902E-06 0.607E-04 0.245E-03 0.676E+02 0.166E+02 -.230E+03 -.740E+02 -.185E+02 0.235E+03 0.637E+01 0.199E+01 -.481E+01 0.515E-04 0.248E-04 0.358E-03 0.375E+02 0.687E+01 -.137E+02 -.438E+02 -.776E+01 0.948E+01 0.643E+01 0.956E+00 0.434E+01 0.842E-05 0.741E-04 0.496E-03 0.676E+02 0.166E+02 -.230E+03 -.740E+02 -.185E+02 0.235E+03 0.637E+01 0.199E+01 -.481E+01 0.546E-04 0.124E-04 0.359E-03 0.375E+02 0.687E+01 -.137E+02 -.438E+02 -.776E+01 0.948E+01 0.643E+01 0.956E+00 0.434E+01 0.547E-04 -.418E-04 0.202E-03 -.688E+02 0.155E+02 -.223E+03 0.760E+02 -.181E+02 0.227E+03 -.705E+01 0.248E+01 -.375E+01 -.728E-04 0.411E-04 0.376E-03 -.317E+02 0.109E+02 -.149E+02 0.377E+02 -.124E+02 0.108E+02 -.603E+01 0.157E+01 0.426E+01 -.345E-04 -.526E-04 0.185E-03 -.688E+02 0.155E+02 -.223E+03 0.760E+02 -.181E+02 0.227E+03 -.705E+01 0.248E+01 -.375E+01 -.729E-04 0.546E-04 0.375E-03 -.317E+02 0.109E+02 -.149E+02 0.377E+02 -.124E+02 0.108E+02 -.603E+01 0.157E+01 0.426E+01 -.373E-04 0.492E-04 0.531E-03 ----------------------------------------------------------------------------------------------- -.265E+02 0.978E+02 0.769E+02 -.711E-14 0.131E-11 0.315E-11 0.265E+02 -.978E+02 -.770E+02 0.648E-03 0.217E-02 0.711E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11231 -0.11421 15.17221 -0.007761 0.115097 -0.021005 3.49293 4.83608 15.17221 -0.007761 0.115097 -0.021005 6.77021 9.11848 21.16995 0.066841 0.170515 -0.291526 3.16497 4.16818 21.16995 0.066841 0.170515 -0.291526 3.16526 8.06185 18.69139 -0.095778 0.544729 -0.534934 3.87829 1.78469 12.51208 0.063913 -0.379604 0.218930 6.77049 3.11155 18.69139 -0.095778 0.544729 -0.534934 0.27305 6.73499 12.51208 0.063913 -0.379604 0.218930 0.81222 2.27868 18.71830 0.035012 0.001727 0.071633 6.48040 7.80449 12.32440 0.052526 -0.036633 -0.024324 4.41745 7.22898 18.71830 0.035012 0.001727 0.071633 2.87517 2.85419 12.32440 0.052526 -0.036633 -0.024324 3.07983 8.80206 20.02631 0.056679 -0.136918 0.233715 3.87996 0.79286 11.45482 0.003595 0.135245 0.204153 6.68507 3.85177 20.02631 0.056679 -0.136918 0.233715 0.27473 5.74315 11.45482 0.003595 0.135245 0.204153 3.21004 9.01403 17.58410 0.058164 -0.438268 0.495802 3.56532 1.08544 13.89091 0.202979 0.128650 -0.290689 6.81527 4.06373 17.58410 0.058164 -0.438268 0.495802 -0.03991 6.03573 13.89091 0.202979 0.128650 -0.290689 1.99417 7.14058 18.63528 0.008976 0.008473 0.028528 5.24464 2.41109 12.70320 -0.178940 -0.032021 -0.094505 5.59940 2.19029 18.63528 0.008976 0.008473 0.028528 1.63940 7.36138 12.70320 -0.178940 -0.032021 -0.094505 1.40941 0.83315 16.35690 -0.133593 0.052623 -0.018222 5.37705 8.98566 14.31175 -0.125519 0.300074 0.001030 5.01464 5.78345 16.35690 -0.133593 0.052623 -0.018222 1.77181 4.03536 14.31175 -0.125519 0.300074 0.001030 2.29652 4.90501 16.99441 0.121349 -0.221753 -0.168717 4.83121 4.82990 13.71755 0.088689 -0.112810 -0.064108 5.90176 -0.04528 16.99441 0.121349 -0.221753 -0.168717 1.22598 9.78019 13.71755 0.088689 -0.112810 -0.064108 0.59560 7.85333 15.74222 0.129566 0.010070 0.102868 6.70676 1.93196 14.74207 -0.049865 0.115642 0.027461 4.20084 2.90303 15.74222 0.129566 0.010070 0.102868 3.10153 6.88225 14.74207 -0.049865 0.115642 0.027461 1.08188 0.49614 20.52492 -0.100504 0.353552 0.088306 1.13652 8.05272 22.42703 0.019336 0.418235 -0.305880 4.68711 5.44644 20.52492 -0.100504 0.353552 0.088306 4.74176 3.10243 22.42703 0.019336 0.418235 -0.305880 1.54544 5.34283 20.63856 0.108146 -0.041808 0.036980 1.96726 2.64042 21.99482 -0.078716 -0.120802 0.018564 5.15068 0.39253 20.63856 0.108146 -0.041808 0.036980 5.57250 7.59072 21.99482 -0.078716 -0.120802 0.018564 3.13038 5.31263 23.04379 -0.098876 -0.001517 -0.187151 3.27296 3.05508 19.49167 -0.091679 -0.067644 -0.024493 6.73561 0.36233 23.04379 -0.098876 -0.001517 -0.187151 6.87819 8.00537 19.49167 -0.091679 -0.067644 -0.024493 1.23900 1.35272 17.16698 -0.036389 -0.044142 -0.080821 5.73040 8.55117 13.45222 -0.086410 -0.079209 0.037100 4.84423 6.30301 17.16698 -0.036389 -0.044142 -0.080821 2.12517 3.60087 13.45222 -0.086410 -0.079209 0.037100 2.14424 0.23110 16.56952 0.113618 -0.105946 0.096547 4.69318 9.68744 14.05261 0.169386 -0.169733 0.051261 5.74947 5.18140 16.56952 0.113618 -0.105946 0.096547 1.08795 4.73714 14.05261 0.169386 -0.169733 0.051261 1.41913 4.50896 16.82293 -0.046469 -0.000680 -0.057881 5.70270 5.32536 13.74501 -0.012536 0.032282 0.009510 5.02437 9.45925 16.82293 -0.046469 -0.000680 -0.057881 2.09747 0.37507 13.74501 -0.012536 0.032282 0.009510 2.10798 5.80924 17.30945 -0.081312 0.166609 0.050240 4.99266 3.99140 13.20167 0.010019 0.085377 -0.112496 5.71322 0.85895 17.30945 -0.081312 0.166609 0.050240 1.38742 8.94169 13.20167 0.010019 0.085377 -0.112496 1.54157 7.76238 15.45669 -0.064125 0.064708 0.188609 6.20066 2.05634 13.85280 -0.075844 -0.045407 0.004955 5.14680 2.81209 15.45669 -0.064125 0.064708 0.188609 2.59542 7.00663 13.85280 -0.075844 -0.045407 0.004955 0.18667 7.14972 15.14742 -0.158392 -0.111449 -0.197608 0.33047 2.44679 14.63988 -0.083881 -0.029985 -0.000997 3.79191 2.19943 15.14742 -0.158392 -0.111449 -0.197608 3.93571 7.39708 14.63988 -0.083881 -0.029985 -0.000997 0.89615 1.15009 19.74657 -0.052112 -0.171003 0.152777 0.82196 7.13332 22.40857 0.002074 -0.351282 -0.055628 4.50138 6.10039 19.74657 -0.052112 -0.171003 0.152777 4.42719 2.18302 22.40857 0.002074 -0.351282 -0.055628 1.86692 9.84528 20.22015 0.125621 -0.190278 0.016894 2.01398 8.03069 21.99021 -0.047910 -0.020612 -0.203520 5.47216 4.89498 20.22015 0.125621 -0.190278 0.016894 5.61921 3.08040 21.99021 -0.047910 -0.020612 -0.203520 0.75303 4.77504 20.38046 -0.044292 0.011697 -0.023930 1.12469 2.81764 22.45357 0.059349 0.008217 -0.003083 4.35826 -0.17526 20.38046 -0.044292 0.011697 -0.023930 4.72992 7.76794 22.45357 0.059349 0.008217 -0.003083 1.66992 5.97098 19.86986 0.159829 0.044016 0.082221 1.76547 1.83539 21.42084 -0.061672 0.060167 0.042823 5.27516 1.02069 19.86986 0.159829 0.044016 0.082221 5.37071 6.78569 21.42084 -0.061672 0.060167 0.042823 2.38890 5.06111 23.62777 0.012821 0.070930 0.087276 2.46192 2.92995 18.93651 0.065034 0.082772 0.121809 5.99413 0.11081 23.62777 0.012821 0.070930 0.087276 6.06716 7.88025 18.93651 0.065034 0.082772 0.121809 0.33241 0.06416 23.50278 0.102582 -0.100718 0.160109 0.46253 7.79851 18.92735 -0.023531 0.028815 0.131413 3.93764 5.01445 23.50278 0.102582 -0.100718 0.160109 4.06776 2.84822 18.92735 -0.023531 0.028815 0.131413 ----------------------------------------------------------------------------------- total drift: 0.001509 0.002655 0.004128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4946312422 eV energy without entropy= -503.4695119005 energy(sigma->0) = -503.48207157 d Force = 0.3193239E-01[-0.617E-03, 0.645E-01] d Energy = 0.3201490E-01-0.825E-04 d Force = 0.1678160E+02[ 0.173E+02, 0.163E+02] d Ewald = 0.1678298E+02-0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2260076E-01 (-0.1124603E+01) number of electron 320.0000016 magnetization augmentation part 24.2546319 magnetization free energy = -0.498434078317E+03 energy without entropy= -0.498410692743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2202551E-01 (-0.2340122E-01) number of electron 320.0000016 magnetization augmentation part 24.2366533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.498456103829E+03 energy without entropy= -0.498425584269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1235062E-02 (-0.1013910E-02) number of electron 320.0000016 magnetization augmentation part 24.2641704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 1.1198 0.5758 free energy = -0.498457338891E+03 energy without entropy= -0.498436735924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4219977E-03 (-0.3198336E-02) number of electron 320.0000016 magnetization augmentation part 24.2575264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 1.1745 0.6200 0.1924 free energy = -0.498457760889E+03 energy without entropy= -0.498438363996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3090620E-02 (-0.3317771E-02) number of electron 320.0000016 magnetization augmentation part 24.2558575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 1.8190 0.8642 0.7145 0.1348 free energy = -0.498454670269E+03 energy without entropy= -0.498433305648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5056228E-03 (-0.5112934E-03) number of electron 320.0000016 magnetization augmentation part 24.2302522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 1.9560 1.0056 0.5239 0.5239 0.1336 free energy = -0.498455175891E+03 energy without entropy= -0.498421747700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8102027E-03 (-0.1263830E-03) number of electron 320.0000016 magnetization augmentation part 24.2580567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 2.1960 1.0599 1.0599 0.4659 0.4659 0.1336 free energy = -0.498454365689E+03 energy without entropy= -0.498433031127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3760889E-03 (-0.2760488E-04) number of electron 320.0000016 magnetization augmentation part 24.2554356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 2.3652 1.1890 1.1890 0.7855 0.4580 0.4580 0.1337 free energy = -0.498453989600E+03 energy without entropy= -0.498431478523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1190749E-03 (-0.4739542E-05) number of electron 320.0000016 magnetization augmentation part 24.2532689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 2.4546 1.6438 1.2081 0.8612 0.8612 0.4617 0.4617 0.1337 free energy = -0.498453870525E+03 energy without entropy= -0.498430201711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1667369E-04 (-0.2479484E-05) number of electron 320.0000016 magnetization augmentation part 24.2518461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.6018 1.8193 1.1769 0.9245 0.9245 0.8181 0.4646 0.4646 0.1337 free energy = -0.498453853851E+03 energy without entropy= -0.498429343991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7029914E-05 (-0.4659587E-06) number of electron 320.0000016 magnetization augmentation part 24.2518461 magnetization free energy = -0.498453860881E+03 energy without entropy= -0.498428908886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4436 2 -41.4436 3 -44.8570 4 -44.8570 5 -99.8344 6 -96.0680 7 -99.8344 8 -96.0679 9 -79.6758 10 -75.8244 11 -79.6758 12 -75.8245 13 -79.7339 14 -75.4658 15 -79.7339 16 -75.4655 17 -79.1016 18 -76.0940 19 -79.1016 20 -76.0940 21 -79.5340 22 -76.0392 23 -79.5340 24 -76.0391 25 -78.3046 26 -76.9603 27 -78.3046 28 -76.9603 29 -78.6554 30 -76.3491 31 -78.6554 32 -76.3490 33 -77.4020 34 -77.3752 35 -77.4020 36 -77.3752 37 -80.4398 38 -81.4640 39 -80.4398 40 -81.4640 41 -80.2252 42 -81.2577 43 -80.2252 44 -81.2577 45 -81.8515 46 -79.9016 47 -81.8515 48 -79.9016 49 -42.2442 50 -39.6248 51 -42.2442 52 -39.6248 53 -42.0991 54 -40.0213 55 -42.0991 56 -40.0213 57 -42.3709 58 -39.5591 59 -42.3709 60 -39.5591 61 -42.4148 62 -39.6250 63 -42.4149 64 -39.6250 65 -41.0007 66 -39.8682 67 -41.0008 68 -39.8682 69 -40.3804 70 -41.0148 71 -40.3804 72 -41.0147 73 -43.1265 74 -45.1530 75 -43.1265 76 -45.1530 77 -43.5257 78 -45.0225 79 -43.5257 80 -45.0225 81 -43.3225 82 -45.2454 83 -43.3225 84 -45.2454 85 -43.4353 86 -44.1274 87 -43.4353 88 -44.1274 89 -45.6499 90 -43.2732 91 -45.6499 92 -43.2732 93 -45.5073 94 -43.0753 95 -45.5073 96 -43.0753 E-fermi : -1.9414 XC(G=0): -4.3748 alpha+bet : -3.1374 Fermi energy: -1.9413601852 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2325 2.00000 2 -28.2154 2.00000 3 -26.5557 2.00000 4 -26.5352 2.00000 5 -26.1100 2.00000 6 -26.0990 2.00000 7 -25.8746 2.00000 8 -25.8641 2.00000 9 -25.1054 2.00000 10 -24.9797 2.00000 11 -24.8557 2.00000 12 -24.8400 2.00000 13 -24.5149 2.00000 14 -24.5113 2.00000 15 -24.4320 2.00000 16 -24.4146 2.00000 17 -24.1031 2.00000 18 -24.0816 2.00000 19 -24.0219 2.00000 20 -24.0185 2.00000 21 -23.9287 2.00000 22 -23.8495 2.00000 23 -23.3886 2.00000 24 -23.3557 2.00000 25 -23.0627 2.00000 26 -23.0456 2.00000 27 -22.1649 2.00000 28 -22.1497 2.00000 29 -21.8310 2.00000 30 -21.8272 2.00000 31 -21.4933 2.00000 32 -21.4143 2.00000 33 -21.0905 2.00000 34 -20.9838 2.00000 35 -20.3594 2.00000 36 -20.3398 2.00000 37 -20.3224 2.00000 38 -20.2948 2.00000 39 -20.0808 2.00000 40 -19.9634 2.00000 41 -14.6330 2.00000 42 -14.3486 2.00000 43 -14.3169 2.00000 44 -14.1616 2.00000 45 -13.8903 2.00000 46 -13.8710 2.00000 47 -13.6072 2.00000 48 -13.5741 2.00000 49 -13.3235 2.00000 50 -13.0757 2.00000 51 -13.0128 2.00000 52 -12.6606 2.00000 53 -12.4799 2.00000 54 -12.3627 2.00000 55 -11.8608 2.00000 56 -11.7400 2.00000 57 -11.6330 2.00000 58 -11.4854 2.00000 59 -11.3610 2.00000 60 -11.3330 2.00000 61 -11.2737 2.00000 62 -11.2658 2.00000 63 -11.1550 2.00000 64 -11.0041 2.00000 65 -10.9451 2.00000 66 -10.8247 2.00000 67 -10.7926 2.00000 68 -10.5959 2.00000 69 -10.5335 2.00000 70 -10.4927 2.00000 71 -10.3936 2.00000 72 -10.3180 2.00000 73 -10.0057 2.00000 74 -9.9785 2.00000 75 -9.9647 2.00000 76 -9.9415 2.00000 77 -9.8631 2.00000 78 -9.7101 2.00000 79 -9.6423 2.00000 80 -9.5485 2.00000 81 -9.5106 2.00000 82 -9.4984 2.00000 83 -9.4356 2.00000 84 -9.3461 2.00000 85 -9.0483 2.00000 86 -8.7935 2.00000 87 -8.6750 2.00000 88 -8.6518 2.00000 89 -8.5524 2.00000 90 -8.5307 2.00000 91 -8.5002 2.00000 92 -8.4086 2.00000 93 -8.4004 2.00000 94 -8.2585 2.00000 95 -8.2386 2.00000 96 -8.1069 2.00000 97 -8.0793 2.00000 98 -8.0345 2.00000 99 -7.9994 2.00000 100 -7.9780 2.00000 101 -7.8839 2.00000 102 -7.8505 2.00000 103 -7.8083 2.00000 104 -7.7802 2.00000 105 -7.6896 2.00000 106 -7.6629 2.00000 107 -7.6212 2.00000 108 -7.5449 2.00000 109 -7.5129 2.00000 110 -7.4971 2.00000 111 -7.4265 2.00000 112 -7.3656 2.00000 113 -7.2963 2.00000 114 -7.1734 2.00000 115 -7.1020 2.00000 116 -6.9381 2.00000 117 -6.8725 2.00000 118 -6.7469 2.00000 119 -6.7151 2.00000 120 -6.6901 2.00000 121 -6.6079 2.00000 122 -6.6059 2.00000 123 -6.3822 2.00000 124 -6.3732 2.00000 125 -6.2578 2.00000 126 -6.0530 2.00000 127 -5.9622 2.00000 128 -5.9516 2.00000 129 -5.8194 2.00000 130 -5.7843 2.00000 131 -5.7785 2.00000 132 -5.7585 2.00000 133 -5.5186 2.00000 134 -5.4383 2.00000 135 -5.2039 2.00000 136 -5.1897 2.00000 137 -4.8972 2.00000 138 -4.8381 2.00000 139 -4.8008 2.00000 140 -4.6055 2.00000 141 -4.4976 2.00000 142 -4.3441 2.00000 143 -4.3396 2.00000 144 -4.2758 2.00000 145 -4.1647 2.00000 146 -4.1161 2.00000 147 -3.9496 2.00000 148 -3.8598 2.00000 149 -3.8327 2.00000 150 -3.8202 2.00000 151 -3.7116 2.00000 152 -3.7074 2.00000 153 -3.3272 2.00000 154 -3.2829 2.00000 155 -2.4674 2.00000 156 -2.3865 2.00000 157 -2.2666 2.00000 158 -2.2063 2.00000 159 -2.1407 2.00000 160 -2.0033 1.92000 161 -1.9685 1.55674 162 -1.0255 0.00000 163 -0.5450 0.00000 164 -0.1692 0.00000 165 0.5577 0.00000 166 0.8261 0.00000 167 0.8757 0.00000 168 1.2109 0.00000 169 1.4031 0.00000 170 1.5520 0.00000 171 1.7958 0.00000 172 1.9610 0.00000 173 2.1210 0.00000 174 2.2540 0.00000 175 2.3350 0.00000 176 2.3890 0.00000 177 2.6148 0.00000 178 2.7579 0.00000 179 2.8197 0.00000 180 2.8258 0.00000 181 2.9296 0.00000 182 3.0729 0.00000 183 3.0729 0.00000 184 3.2320 0.00000 185 3.2482 0.00000 186 3.3949 0.00000 187 3.5224 0.00000 188 3.5810 0.00000 189 3.7566 0.00000 190 3.8059 0.00000 191 3.8062 0.00000 192 3.9469 0.00000 193 4.0363 0.00000 194 4.0564 0.00000 195 4.1517 0.00000 196 4.1641 0.00000 197 4.1919 0.00000 198 4.2267 0.00000 199 4.2345 0.00000 200 4.3955 0.00000 201 4.5388 0.00000 202 4.5864 0.00000 203 4.5914 0.00000 204 4.6590 0.00000 205 4.7917 0.00000 206 4.8094 0.00000 207 4.9256 0.00000 208 4.9613 0.00000 209 5.1508 0.00000 210 5.1733 0.00000 211 5.2743 0.00000 212 5.2821 0.00000 213 5.3261 0.00000 214 5.4833 0.00000 215 5.4842 0.00000 216 5.5617 0.00000 217 5.5678 0.00000 218 5.6393 0.00000 219 5.6728 0.00000 220 5.7607 0.00000 221 5.8014 0.00000 222 5.8178 0.00000 223 5.8539 0.00000 224 5.9444 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2260 2.00000 2 -28.2174 2.00000 3 -26.5502 2.00000 4 -26.5400 2.00000 5 -26.1057 2.00000 6 -26.1003 2.00000 7 -25.8747 2.00000 8 -25.8694 2.00000 9 -25.0714 2.00000 10 -25.0080 2.00000 11 -24.8805 2.00000 12 -24.8646 2.00000 13 -24.5635 2.00000 14 -24.5450 2.00000 15 -24.4270 2.00000 16 -24.4183 2.00000 17 -24.0575 2.00000 18 -24.0567 2.00000 19 -24.0176 2.00000 20 -24.0125 2.00000 21 -23.8773 2.00000 22 -23.8318 2.00000 23 -23.3880 2.00000 24 -23.3712 2.00000 25 -23.0545 2.00000 26 -23.0455 2.00000 27 -22.1592 2.00000 28 -22.1512 2.00000 29 -21.8489 2.00000 30 -21.8459 2.00000 31 -21.4583 2.00000 32 -21.4174 2.00000 33 -21.0612 2.00000 34 -21.0105 2.00000 35 -20.3538 2.00000 36 -20.3412 2.00000 37 -20.3251 2.00000 38 -20.3137 2.00000 39 -20.0441 2.00000 40 -19.9862 2.00000 41 -14.6162 2.00000 42 -14.4227 2.00000 43 -14.3406 2.00000 44 -14.3252 2.00000 45 -13.8686 2.00000 46 -13.8540 2.00000 47 -13.6321 2.00000 48 -13.6118 2.00000 49 -13.2527 2.00000 50 -13.1356 2.00000 51 -12.8532 2.00000 52 -12.7510 2.00000 53 -12.6141 2.00000 54 -12.2658 2.00000 55 -11.8840 2.00000 56 -11.8422 2.00000 57 -11.4788 2.00000 58 -11.4708 2.00000 59 -11.3669 2.00000 60 -11.2387 2.00000 61 -11.1650 2.00000 62 -11.1461 2.00000 63 -11.0143 2.00000 64 -10.9464 2.00000 65 -10.8487 2.00000 66 -10.8382 2.00000 67 -10.7945 2.00000 68 -10.6916 2.00000 69 -10.5291 2.00000 70 -10.5194 2.00000 71 -10.4237 2.00000 72 -10.4206 2.00000 73 -10.0596 2.00000 74 -9.9448 2.00000 75 -9.9444 2.00000 76 -9.8961 2.00000 77 -9.8133 2.00000 78 -9.7713 2.00000 79 -9.6378 2.00000 80 -9.5608 2.00000 81 -9.5080 2.00000 82 -9.4589 2.00000 83 -9.4042 2.00000 84 -9.3316 2.00000 85 -9.0108 2.00000 86 -8.7747 2.00000 87 -8.7344 2.00000 88 -8.6957 2.00000 89 -8.5948 2.00000 90 -8.5292 2.00000 91 -8.4955 2.00000 92 -8.4111 2.00000 93 -8.3957 2.00000 94 -8.3402 2.00000 95 -8.1645 2.00000 96 -8.1517 2.00000 97 -8.0726 2.00000 98 -8.0628 2.00000 99 -8.0187 2.00000 100 -7.9939 2.00000 101 -7.9059 2.00000 102 -7.8780 2.00000 103 -7.8355 2.00000 104 -7.8174 2.00000 105 -7.6793 2.00000 106 -7.6508 2.00000 107 -7.5918 2.00000 108 -7.5547 2.00000 109 -7.4923 2.00000 110 -7.4504 2.00000 111 -7.4133 2.00000 112 -7.3951 2.00000 113 -7.3854 2.00000 114 -7.2720 2.00000 115 -7.0057 2.00000 116 -6.9578 2.00000 117 -6.7982 2.00000 118 -6.7557 2.00000 119 -6.7017 2.00000 120 -6.6893 2.00000 121 -6.6503 2.00000 122 -6.6366 2.00000 123 -6.3357 2.00000 124 -6.3306 2.00000 125 -6.1637 2.00000 126 -6.1103 2.00000 127 -6.0655 2.00000 128 -5.9995 2.00000 129 -5.8580 2.00000 130 -5.8566 2.00000 131 -5.7732 2.00000 132 -5.7617 2.00000 133 -5.5215 2.00000 134 -5.4651 2.00000 135 -5.1792 2.00000 136 -5.1681 2.00000 137 -4.9086 2.00000 138 -4.8665 2.00000 139 -4.7949 2.00000 140 -4.7146 2.00000 141 -4.4373 2.00000 142 -4.3825 2.00000 143 -4.2904 2.00000 144 -4.2435 2.00000 145 -4.1747 2.00000 146 -4.1613 2.00000 147 -3.9263 2.00000 148 -3.8918 2.00000 149 -3.8166 2.00000 150 -3.8147 2.00000 151 -3.7177 2.00000 152 -3.7155 2.00000 153 -3.3122 2.00000 154 -3.2882 2.00000 155 -2.4413 2.00000 156 -2.4020 2.00000 157 -2.1836 2.00000 158 -2.1521 2.00000 159 -2.0007 1.90658 160 -1.9827 1.75827 161 -1.8816 0.09078 162 -1.0354 0.00000 163 -0.4737 0.00000 164 -0.0521 0.00000 165 0.0167 0.00000 166 0.5442 0.00000 167 0.7102 0.00000 168 1.1646 0.00000 169 1.3481 0.00000 170 1.6851 0.00000 171 1.9578 0.00000 172 1.9796 0.00000 173 2.3316 0.00000 174 2.3374 0.00000 175 2.5432 0.00000 176 2.5653 0.00000 177 2.6293 0.00000 178 2.7577 0.00000 179 2.8955 0.00000 180 2.9723 0.00000 181 3.0434 0.00000 182 3.1780 0.00000 183 3.1949 0.00000 184 3.2887 0.00000 185 3.3367 0.00000 186 3.4159 0.00000 187 3.4605 0.00000 188 3.5315 0.00000 189 3.5555 0.00000 190 3.6266 0.00000 191 3.8006 0.00000 192 3.8921 0.00000 193 3.9125 0.00000 194 4.0126 0.00000 195 4.0659 0.00000 196 4.1768 0.00000 197 4.1774 0.00000 198 4.2889 0.00000 199 4.3967 0.00000 200 4.4594 0.00000 201 4.5267 0.00000 202 4.5945 0.00000 203 4.6687 0.00000 204 4.6972 0.00000 205 4.8221 0.00000 206 4.8254 0.00000 207 4.9096 0.00000 208 4.9866 0.00000 209 5.0325 0.00000 210 5.1684 0.00000 211 5.2137 0.00000 212 5.2948 0.00000 213 5.3107 0.00000 214 5.3771 0.00000 215 5.4549 0.00000 216 5.5343 0.00000 217 5.5423 0.00000 218 5.6074 0.00000 219 5.6326 0.00000 220 5.7398 0.00000 221 5.7993 0.00000 222 5.8213 0.00000 223 5.8965 0.00000 224 5.9447 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2240 2.00000 2 -28.2240 2.00000 3 -26.5456 2.00000 4 -26.5456 2.00000 5 -26.1045 2.00000 6 -26.1045 2.00000 7 -25.8695 2.00000 8 -25.8695 2.00000 9 -25.0447 2.00000 10 -25.0447 2.00000 11 -24.8474 2.00000 12 -24.8474 2.00000 13 -24.5136 2.00000 14 -24.5136 2.00000 15 -24.4234 2.00000 16 -24.4233 2.00000 17 -24.0867 2.00000 18 -24.0867 2.00000 19 -24.0344 2.00000 20 -24.0344 2.00000 21 -23.8761 2.00000 22 -23.8761 2.00000 23 -23.3735 2.00000 24 -23.3735 2.00000 25 -23.0549 2.00000 26 -23.0549 2.00000 27 -22.1577 2.00000 28 -22.1576 2.00000 29 -21.8296 2.00000 30 -21.8295 2.00000 31 -21.4524 2.00000 32 -21.4524 2.00000 33 -21.0418 2.00000 34 -21.0418 2.00000 35 -20.3476 2.00000 36 -20.3475 2.00000 37 -20.3089 2.00000 38 -20.3088 2.00000 39 -20.0198 2.00000 40 -20.0198 2.00000 41 -14.4503 2.00000 42 -14.4503 2.00000 43 -14.3328 2.00000 44 -14.3328 2.00000 45 -13.8725 2.00000 46 -13.8725 2.00000 47 -13.5848 2.00000 48 -13.5848 2.00000 49 -13.0603 2.00000 50 -13.0603 2.00000 51 -12.8712 2.00000 52 -12.8712 2.00000 53 -12.5907 2.00000 54 -12.5907 2.00000 55 -11.6250 2.00000 56 -11.6250 2.00000 57 -11.5377 2.00000 58 -11.5377 2.00000 59 -11.4706 2.00000 60 -11.4706 2.00000 61 -11.2459 2.00000 62 -11.2459 2.00000 63 -10.9515 2.00000 64 -10.9515 2.00000 65 -10.8536 2.00000 66 -10.8536 2.00000 67 -10.7620 2.00000 68 -10.7620 2.00000 69 -10.6308 2.00000 70 -10.6308 2.00000 71 -10.4397 2.00000 72 -10.4397 2.00000 73 -9.9885 2.00000 74 -9.9885 2.00000 75 -9.8850 2.00000 76 -9.8850 2.00000 77 -9.7015 2.00000 78 -9.7015 2.00000 79 -9.6098 2.00000 80 -9.6098 2.00000 81 -9.5365 2.00000 82 -9.5365 2.00000 83 -9.3974 2.00000 84 -9.3974 2.00000 85 -8.8898 2.00000 86 -8.8898 2.00000 87 -8.7061 2.00000 88 -8.7061 2.00000 89 -8.5027 2.00000 90 -8.5027 2.00000 91 -8.4716 2.00000 92 -8.4716 2.00000 93 -8.3402 2.00000 94 -8.3402 2.00000 95 -8.1661 2.00000 96 -8.1661 2.00000 97 -8.0773 2.00000 98 -8.0772 2.00000 99 -7.9750 2.00000 100 -7.9750 2.00000 101 -7.8457 2.00000 102 -7.8457 2.00000 103 -7.7751 2.00000 104 -7.7751 2.00000 105 -7.6728 2.00000 106 -7.6728 2.00000 107 -7.5335 2.00000 108 -7.5335 2.00000 109 -7.5098 2.00000 110 -7.5098 2.00000 111 -7.4197 2.00000 112 -7.4197 2.00000 113 -7.2822 2.00000 114 -7.2822 2.00000 115 -7.0673 2.00000 116 -7.0672 2.00000 117 -6.8048 2.00000 118 -6.8047 2.00000 119 -6.7183 2.00000 120 -6.7182 2.00000 121 -6.5978 2.00000 122 -6.5977 2.00000 123 -6.3626 2.00000 124 -6.3626 2.00000 125 -6.1024 2.00000 126 -6.1024 2.00000 127 -5.9883 2.00000 128 -5.9883 2.00000 129 -5.8027 2.00000 130 -5.8027 2.00000 131 -5.7669 2.00000 132 -5.7669 2.00000 133 -5.4762 2.00000 134 -5.4762 2.00000 135 -5.2024 2.00000 136 -5.2024 2.00000 137 -4.8701 2.00000 138 -4.8700 2.00000 139 -4.6776 2.00000 140 -4.6776 2.00000 141 -4.4241 2.00000 142 -4.4241 2.00000 143 -4.2974 2.00000 144 -4.2974 2.00000 145 -4.1762 2.00000 146 -4.1762 2.00000 147 -3.9029 2.00000 148 -3.9028 2.00000 149 -3.8113 2.00000 150 -3.8112 2.00000 151 -3.7242 2.00000 152 -3.7242 2.00000 153 -3.3022 2.00000 154 -3.3022 2.00000 155 -2.4231 2.00000 156 -2.4231 2.00000 157 -2.1716 2.00000 158 -2.1716 2.00000 159 -1.9896 1.82748 160 -1.9895 1.82696 161 -1.8515 0.01105 162 -1.8515 0.01105 163 0.0484 0.00000 164 0.0484 0.00000 165 0.5826 0.00000 166 0.5826 0.00000 167 1.1462 0.00000 168 1.1462 0.00000 169 1.3123 0.00000 170 1.3123 0.00000 171 1.5611 0.00000 172 1.5611 0.00000 173 2.3269 0.00000 174 2.3269 0.00000 175 2.4483 0.00000 176 2.4483 0.00000 177 2.7097 0.00000 178 2.7097 0.00000 179 2.8546 0.00000 180 2.8546 0.00000 181 3.0546 0.00000 182 3.0546 0.00000 183 3.1752 0.00000 184 3.1752 0.00000 185 3.3430 0.00000 186 3.3430 0.00000 187 3.5175 0.00000 188 3.5175 0.00000 189 3.7580 0.00000 190 3.7580 0.00000 191 3.9047 0.00000 192 3.9047 0.00000 193 4.0459 0.00000 194 4.0459 0.00000 195 4.1633 0.00000 196 4.1633 0.00000 197 4.2733 0.00000 198 4.2733 0.00000 199 4.4131 0.00000 200 4.4132 0.00000 201 4.5829 0.00000 202 4.5831 0.00000 203 4.6782 0.00000 204 4.6782 0.00000 205 4.7586 0.00000 206 4.7586 0.00000 207 4.8768 0.00000 208 4.8768 0.00000 209 5.0628 0.00000 210 5.0629 0.00000 211 5.2470 0.00000 212 5.2471 0.00000 213 5.2876 0.00000 214 5.2876 0.00000 215 5.3892 0.00000 216 5.3893 0.00000 217 5.4691 0.00000 218 5.4692 0.00000 219 5.7061 0.00000 220 5.7061 0.00000 221 5.7408 0.00000 222 5.7410 0.00000 223 5.8329 0.00000 224 5.8329 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2231 2.00000 2 -28.2203 2.00000 3 -26.5482 2.00000 4 -26.5420 2.00000 5 -26.1117 2.00000 6 -26.0945 2.00000 7 -25.8749 2.00000 8 -25.8696 2.00000 9 -25.0817 2.00000 10 -24.9907 2.00000 11 -24.9079 2.00000 12 -24.8301 2.00000 13 -24.5660 2.00000 14 -24.5599 2.00000 15 -24.4229 2.00000 16 -24.4225 2.00000 17 -24.0621 2.00000 18 -24.0486 2.00000 19 -24.0403 2.00000 20 -23.9866 2.00000 21 -23.8817 2.00000 22 -23.8299 2.00000 23 -23.3868 2.00000 24 -23.3723 2.00000 25 -23.0574 2.00000 26 -23.0431 2.00000 27 -22.1582 2.00000 28 -22.1524 2.00000 29 -21.8571 2.00000 30 -21.8403 2.00000 31 -21.4494 2.00000 32 -21.4180 2.00000 33 -21.0731 2.00000 34 -21.0042 2.00000 35 -20.3586 2.00000 36 -20.3376 2.00000 37 -20.3239 2.00000 38 -20.3133 2.00000 39 -20.0470 2.00000 40 -19.9835 2.00000 41 -14.5915 2.00000 42 -14.4651 2.00000 43 -14.3446 2.00000 44 -14.3225 2.00000 45 -13.8769 2.00000 46 -13.8450 2.00000 47 -13.6399 2.00000 48 -13.5962 2.00000 49 -13.1704 2.00000 50 -13.0788 2.00000 51 -12.8804 2.00000 52 -12.8415 2.00000 53 -12.5769 2.00000 54 -12.4800 2.00000 55 -11.7075 2.00000 56 -11.6712 2.00000 57 -11.5251 2.00000 58 -11.4600 2.00000 59 -11.4578 2.00000 60 -11.3626 2.00000 61 -11.2026 2.00000 62 -11.0795 2.00000 63 -10.9703 2.00000 64 -10.9021 2.00000 65 -10.8751 2.00000 66 -10.8069 2.00000 67 -10.7694 2.00000 68 -10.7191 2.00000 69 -10.6110 2.00000 70 -10.5041 2.00000 71 -10.4473 2.00000 72 -10.4387 2.00000 73 -9.9834 2.00000 74 -9.9715 2.00000 75 -9.9513 2.00000 76 -9.9217 2.00000 77 -9.7330 2.00000 78 -9.7226 2.00000 79 -9.6439 2.00000 80 -9.5738 2.00000 81 -9.5432 2.00000 82 -9.4988 2.00000 83 -9.4013 2.00000 84 -9.2694 2.00000 85 -9.0094 2.00000 86 -8.9251 2.00000 87 -8.7425 2.00000 88 -8.7142 2.00000 89 -8.5344 2.00000 90 -8.5331 2.00000 91 -8.4601 2.00000 92 -8.4488 2.00000 93 -8.3973 2.00000 94 -8.3139 2.00000 95 -8.1910 2.00000 96 -8.1297 2.00000 97 -8.1196 2.00000 98 -8.0380 2.00000 99 -7.9921 2.00000 100 -7.9875 2.00000 101 -7.9239 2.00000 102 -7.9212 2.00000 103 -7.7751 2.00000 104 -7.7706 2.00000 105 -7.6368 2.00000 106 -7.5743 2.00000 107 -7.5409 2.00000 108 -7.5327 2.00000 109 -7.4901 2.00000 110 -7.4832 2.00000 111 -7.4618 2.00000 112 -7.3836 2.00000 113 -7.3416 2.00000 114 -7.3250 2.00000 115 -7.1417 2.00000 116 -7.0094 2.00000 117 -6.8142 2.00000 118 -6.7604 2.00000 119 -6.7372 2.00000 120 -6.7073 2.00000 121 -6.6470 2.00000 122 -6.5404 2.00000 123 -6.3585 2.00000 124 -6.2539 2.00000 125 -6.1455 2.00000 126 -6.1221 2.00000 127 -6.0722 2.00000 128 -6.0455 2.00000 129 -5.8567 2.00000 130 -5.8566 2.00000 131 -5.7818 2.00000 132 -5.7547 2.00000 133 -5.5386 2.00000 134 -5.4348 2.00000 135 -5.1785 2.00000 136 -5.1598 2.00000 137 -4.8959 2.00000 138 -4.8689 2.00000 139 -4.7675 2.00000 140 -4.7311 2.00000 141 -4.4214 2.00000 142 -4.4170 2.00000 143 -4.2778 2.00000 144 -4.2747 2.00000 145 -4.1788 2.00000 146 -4.1397 2.00000 147 -3.9143 2.00000 148 -3.8992 2.00000 149 -3.8320 2.00000 150 -3.8025 2.00000 151 -3.7289 2.00000 152 -3.7162 2.00000 153 -3.3110 2.00000 154 -3.2830 2.00000 155 -2.4493 2.00000 156 -2.4032 2.00000 157 -2.1758 2.00000 158 -2.1498 2.00000 159 -1.9989 1.89641 160 -1.9839 1.77132 161 -1.5427 0.00000 162 -1.4897 0.00000 163 -0.5244 0.00000 164 -0.3774 0.00000 165 0.4453 0.00000 166 0.5704 0.00000 167 1.1143 0.00000 168 1.1651 0.00000 169 1.5795 0.00000 170 1.6582 0.00000 171 1.7236 0.00000 172 1.7792 0.00000 173 2.2852 0.00000 174 2.3251 0.00000 175 2.5084 0.00000 176 2.5369 0.00000 177 2.7065 0.00000 178 2.7145 0.00000 179 2.8063 0.00000 180 2.8399 0.00000 181 3.0457 0.00000 182 3.0640 0.00000 183 3.2162 0.00000 184 3.2746 0.00000 185 3.3642 0.00000 186 3.3670 0.00000 187 3.4852 0.00000 188 3.5171 0.00000 189 3.6232 0.00000 190 3.6546 0.00000 191 3.7448 0.00000 192 3.9291 0.00000 193 3.9650 0.00000 194 3.9737 0.00000 195 4.1337 0.00000 196 4.1678 0.00000 197 4.2468 0.00000 198 4.3184 0.00000 199 4.4248 0.00000 200 4.5005 0.00000 201 4.5301 0.00000 202 4.6163 0.00000 203 4.6511 0.00000 204 4.7558 0.00000 205 4.8046 0.00000 206 4.8937 0.00000 207 4.9274 0.00000 208 4.9796 0.00000 209 5.0633 0.00000 210 5.1285 0.00000 211 5.1833 0.00000 212 5.2143 0.00000 213 5.2886 0.00000 214 5.3279 0.00000 215 5.3480 0.00000 216 5.4935 0.00000 217 5.5772 0.00000 218 5.6122 0.00000 219 5.6240 0.00000 220 5.7231 0.00000 221 5.7405 0.00000 222 5.7615 0.00000 223 5.8661 0.00000 224 5.8920 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.678 -0.000 0.003 -0.002 -0.000 0.007 -0.004 9.678 30.939 -0.000 0.013 -0.008 -0.000 0.028 -0.016 -0.000 -0.000 6.921 0.001 -0.001 10.352 0.002 -0.001 0.003 0.013 0.001 6.922 0.001 0.002 10.354 0.002 -0.002 -0.008 -0.001 0.001 6.921 -0.001 0.002 10.351 -0.000 -0.000 10.352 0.002 -0.001 14.566 0.002 -0.002 0.007 0.028 0.002 10.354 0.002 0.002 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.351 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.001 0.002 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.010 0.002 -0.000 0.011 0.002 0.001 0.003 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 -0.006 -0.043 0.023 0.000 0.005 -0.004 0.005 0.002 -0.008 -0.019 0.013 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.006 -0.000 0.098 -0.000 0.002 -0.010 0.000 -0.000 0.004 -0.000 0.003 -0.002 -0.007 -0.043 0.001 -0.000 0.099 -0.011 0.000 -0.011 0.001 -0.003 0.002 -0.000 0.014 -0.011 0.023 -0.001 0.002 -0.011 0.112 -0.000 0.001 -0.012 -0.008 -0.002 0.006 -0.020 0.001 0.000 0.000 -0.010 0.000 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 0.000 -0.011 0.001 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.004 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.008 0.003 0.008 0.012 0.002 -0.000 -0.000 0.002 -0.002 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.003 -0.000 0.006 -0.000 0.000 -0.001 0.003 0.002 0.018 -0.013 0.009 -0.019 0.001 -0.002 0.014 -0.020 0.000 -0.002 0.002 0.008 0.004 -0.013 0.041 -0.006 0.013 -0.001 -0.007 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.08494 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77936.08176 77799.03640-84426.25720 -125.53818 668.84262 63.03283 Hartree 82631.25335 82832.99126-76886.46747 -100.75716 341.09334 109.74540 E(xc) -1468.02690 -1470.15591 -1471.99675 -0.39400 1.73939 -0.18302 Local ************************156970.84175 229.67298 -933.66868 -200.12558 n-local -844.33474 -841.57768 -849.46271 0.38121 2.88952 -0.11592 augment 203.09296 213.76417 218.31958 -0.33972 -4.89162 1.92972 Kinetic 6009.78941 6154.88138 6231.81076 -4.11598 -72.82786 27.25369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52469 -6.71621 -5.91310 -0.03026 0.22788 0.00750 ------------------------------------------------------------------------------------- Total -0.43208 -3.14752 -6.38651 -1.12111 3.40460 1.54462 in kB -0.37298 -2.71694 -5.51285 -0.96774 2.93885 1.33332 external pressure = -2.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.832E+01 -.173E+01 0.140E+03 -.748E+01 0.167E+01 -.141E+03 -.829E+00 0.177E+00 0.149E+01 -.156E-04 -.706E-03 -.119E-01 0.832E+01 -.173E+01 0.140E+03 -.748E+01 0.167E+01 -.141E+03 -.829E+00 0.177E+00 0.149E+01 -.105E-03 -.201E-03 -.118E-01 -.308E+00 0.287E+00 -.278E+03 -.192E+00 -.217E-01 0.276E+03 0.573E+00 -.967E-01 0.148E+01 0.267E-03 -.107E-04 -.110E-01 -.308E+00 0.287E+00 -.278E+03 -.192E+00 -.217E-01 0.276E+03 0.573E+00 -.967E-01 0.148E+01 0.265E-03 0.422E-05 -.110E-01 0.409E+01 -.160E+02 -.281E+03 -.484E+01 0.181E+02 0.276E+03 0.708E+00 -.187E+01 0.406E+01 0.727E-05 -.387E-03 -.446E-01 0.500E+01 0.147E+02 0.990E+03 -.631E+01 -.165E+02 -.996E+03 0.128E+01 0.148E+01 0.626E+01 0.775E-03 -.811E-03 -.259E-01 0.409E+01 -.160E+02 -.281E+03 -.484E+01 0.181E+02 0.276E+03 0.708E+00 -.187E+01 0.406E+01 0.441E-04 -.290E-03 -.445E-01 0.500E+01 0.147E+02 0.990E+03 -.631E+01 -.165E+02 -.996E+03 0.128E+01 0.148E+01 0.626E+01 0.770E-03 -.958E-03 -.290E-01 -.183E+03 0.104E+03 -.264E+03 0.217E+03 -.125E+03 0.261E+03 -.342E+02 0.201E+02 0.333E+01 0.401E-03 -.282E-03 -.443E-01 0.201E+03 -.173E+03 0.110E+04 -.231E+03 0.205E+03 -.111E+04 0.300E+02 -.316E+02 0.137E+02 0.106E-01 -.140E-01 -.675E-02 -.183E+03 0.104E+03 -.264E+03 0.217E+03 -.125E+03 0.261E+03 -.342E+02 0.201E+02 0.333E+01 0.391E-03 -.268E-03 -.444E-01 0.201E+03 -.173E+03 0.110E+04 -.231E+03 0.205E+03 -.111E+04 0.300E+02 -.316E+02 0.137E+02 0.930E-02 -.106E-01 -.681E-02 0.713E+01 -.980E+02 -.795E+03 -.903E+01 0.113E+03 0.830E+03 0.194E+01 -.149E+02 -.341E+02 -.415E-03 0.488E-03 -.431E-01 0.730E+00 0.207E+03 0.128E+04 -.809E+00 -.243E+03 -.132E+04 0.954E-01 0.359E+02 0.395E+02 0.118E-02 0.103E-01 0.141E-01 0.713E+01 -.980E+02 -.795E+03 -.903E+01 0.113E+03 0.830E+03 0.194E+01 -.149E+02 -.341E+02 -.403E-03 0.567E-03 -.431E-01 0.731E+00 0.207E+03 0.128E+04 -.809E+00 -.243E+03 -.132E+04 0.954E-01 0.359E+02 0.395E+02 0.829E-03 0.138E-01 0.170E-01 -.855E+01 -.169E+03 0.133E+03 0.994E+01 0.200E+03 -.171E+03 -.131E+01 -.317E+02 0.379E+02 0.119E-03 0.329E-03 -.438E-01 0.577E+02 0.121E+03 0.531E+03 -.647E+02 -.136E+03 -.503E+03 0.720E+01 0.151E+02 -.291E+02 0.371E-02 0.632E-02 -.396E-01 -.855E+01 -.169E+03 0.133E+03 0.994E+01 0.200E+03 -.171E+03 -.131E+01 -.317E+02 0.379E+02 0.191E-03 0.701E-03 -.437E-01 0.577E+02 0.121E+03 0.531E+03 -.647E+02 -.136E+03 -.503E+03 0.720E+01 0.151E+02 -.291E+02 0.454E-02 0.829E-02 -.430E-01 0.182E+03 0.127E+03 -.243E+03 -.214E+03 -.154E+03 0.238E+03 0.328E+02 0.264E+02 0.538E+01 -.200E-03 -.460E-03 -.443E-01 -.255E+03 -.812E+02 0.100E+04 0.292E+03 0.976E+02 -.101E+04 -.368E+02 -.165E+02 0.343E+01 -.129E-01 -.636E-02 -.144E-01 0.182E+03 0.127E+03 -.243E+03 -.214E+03 -.154E+03 0.238E+03 0.328E+02 0.264E+02 0.538E+01 -.169E-03 -.491E-03 -.441E-01 -.255E+03 -.812E+02 0.100E+04 0.292E+03 0.976E+02 -.101E+04 -.368E+02 -.165E+02 0.343E+01 -.151E-01 -.814E-02 -.156E-01 -.205E+02 -.258E+02 0.223E+03 0.423E+01 0.319E+02 -.259E+03 0.162E+02 -.605E+01 0.366E+02 0.561E-04 -.930E-03 -.390E-01 0.337E+02 0.306E+02 0.569E+03 -.287E+02 -.426E+02 -.541E+03 -.516E+01 0.123E+02 -.279E+02 0.344E-02 -.208E-02 -.353E-01 -.205E+02 -.258E+02 0.223E+03 0.423E+01 0.319E+02 -.259E+03 0.162E+02 -.605E+01 0.366E+02 0.171E-03 -.301E-03 -.393E-01 0.337E+02 0.306E+02 0.569E+03 -.287E+02 -.426E+02 -.541E+03 -.516E+01 0.123E+02 -.279E+02 0.241E-02 0.278E-03 -.349E-01 -.329E+02 0.463E+02 0.640E+02 0.696E+02 -.657E+02 -.643E+02 -.366E+02 0.193E+02 0.180E+00 -.499E-03 -.719E-04 -.411E-01 0.440E+02 -.621E+02 0.779E+03 -.706E+02 0.744E+02 -.773E+03 0.267E+02 -.125E+02 -.637E+01 0.117E-02 -.433E-02 -.265E-01 -.329E+02 0.463E+02 0.640E+02 0.696E+02 -.657E+02 -.643E+02 -.366E+02 0.193E+02 0.180E+00 -.364E-03 -.720E-03 -.411E-01 0.440E+02 -.621E+02 0.779E+03 -.706E+02 0.744E+02 -.773E+03 0.267E+02 -.125E+02 -.637E+01 0.192E-03 -.742E-02 -.265E-01 0.431E+02 -.154E+02 0.203E+03 -.602E+02 0.331E+02 -.174E+03 0.172E+02 -.178E+02 -.287E+02 -.754E-04 -.601E-03 -.412E-01 -.359E+02 -.427E+01 0.502E+03 0.210E+02 -.117E+02 -.477E+03 0.148E+02 0.161E+02 -.249E+02 -.368E-02 0.167E-03 -.347E-01 0.431E+02 -.154E+02 0.203E+03 -.602E+02 0.331E+02 -.174E+03 0.172E+02 -.178E+02 -.287E+02 -.108E-03 -.196E-03 -.400E-01 -.359E+02 -.427E+01 0.502E+03 0.210E+02 -.117E+02 -.477E+03 0.148E+02 0.161E+02 -.249E+02 -.444E-02 0.467E-03 -.360E-01 0.954E+01 0.800E+01 -.752E+03 -.239E+02 -.665E+01 0.778E+03 0.143E+02 -.994E+00 -.258E+02 -.332E-03 -.936E-03 -.406E-01 -.261E+02 -.718E+01 -.108E+04 0.929E+01 0.396E+02 0.110E+04 0.168E+02 -.322E+02 -.209E+02 -.284E-02 0.310E-02 -.184E-01 0.954E+01 0.800E+01 -.752E+03 -.239E+02 -.665E+01 0.778E+03 0.143E+02 -.994E+00 -.258E+02 -.334E-03 -.873E-03 -.406E-01 -.261E+02 -.718E+01 -.108E+04 0.929E+01 0.396E+02 0.110E+04 0.168E+02 -.322E+02 -.209E+02 -.284E-02 0.311E-02 -.184E-01 0.614E+01 -.196E+02 -.793E+03 0.748E+01 0.219E+02 0.823E+03 -.135E+02 -.233E+01 -.298E+02 0.987E-03 0.715E-05 -.419E-01 -.203E+02 0.397E+01 -.102E+04 0.542E+02 0.861E+01 0.103E+04 -.340E+02 -.127E+02 -.327E+01 0.603E-02 -.156E-02 -.292E-01 0.614E+01 -.196E+02 -.793E+03 0.748E+01 0.219E+02 0.823E+03 -.135E+02 -.233E+01 -.298E+02 0.990E-03 -.562E-04 -.419E-01 -.203E+02 0.397E+01 -.102E+04 0.542E+02 0.861E+01 0.103E+04 -.340E+02 -.127E+02 -.327E+01 0.604E-02 -.156E-02 -.292E-01 0.172E+02 -.630E+02 -.106E+04 -.193E+02 0.872E+02 0.103E+04 0.198E+01 -.243E+02 0.355E+02 0.445E-02 0.215E-02 -.149E-01 -.372E+01 0.497E+01 -.480E+03 0.553E+01 0.885E+00 0.508E+03 -.185E+01 -.593E+01 -.285E+02 0.125E-03 0.670E-03 -.438E-01 0.172E+02 -.630E+02 -.106E+04 -.193E+02 0.872E+02 0.103E+04 0.198E+01 -.243E+02 0.355E+02 0.445E-02 0.214E-02 -.149E-01 -.372E+01 0.497E+01 -.480E+03 0.553E+01 0.885E+00 0.508E+03 -.185E+01 -.593E+01 -.285E+02 0.146E-03 0.613E-03 -.440E-01 0.152E+01 -.345E+02 -.416E+02 -.306E+01 0.391E+02 0.482E+02 0.152E+01 -.456E+01 -.662E+01 -.170E-04 -.515E-04 -.685E-02 0.988E+00 0.143E+02 0.176E+03 0.110E+01 -.171E+02 -.181E+03 -.217E+01 0.279E+01 0.534E+01 0.203E-02 -.140E-02 -.567E-02 0.152E+01 -.345E+02 -.416E+02 -.306E+01 0.391E+02 0.482E+02 0.152E+01 -.456E+01 -.662E+01 -.101E-04 -.282E-05 -.690E-02 0.989E+00 0.143E+02 0.176E+03 0.110E+01 -.171E+02 -.181E+03 -.217E+01 0.279E+01 0.534E+01 0.160E-02 -.792E-03 -.534E-02 -.555E+02 0.342E+02 0.167E+02 0.619E+02 -.394E+02 -.150E+02 -.634E+01 0.518E+01 -.163E+01 -.292E-04 -.883E-04 -.653E-02 0.376E+02 -.236E+02 0.124E+03 -.422E+02 0.283E+02 -.125E+03 0.475E+01 -.485E+01 0.172E+01 0.193E-03 0.323E-03 -.548E-02 -.555E+02 0.342E+02 0.167E+02 0.619E+02 -.394E+02 -.150E+02 -.634E+01 0.518E+01 -.163E+01 0.749E-07 0.263E-04 -.656E-02 0.376E+02 -.236E+02 0.124E+03 -.422E+02 0.283E+02 -.125E+03 0.475E+01 -.485E+01 0.172E+01 0.875E-04 0.789E-03 -.567E-02 0.600E+02 0.286E+02 0.370E+02 -.674E+02 -.320E+02 -.386E+02 0.736E+01 0.348E+01 0.158E+01 -.431E-04 0.689E-04 -.661E-02 -.369E+02 -.236E+02 0.123E+03 0.431E+02 0.272E+02 -.122E+03 -.617E+01 -.362E+01 -.230E+00 0.531E-03 0.295E-03 -.497E-02 0.600E+02 0.286E+02 0.370E+02 -.674E+02 -.320E+02 -.386E+02 0.736E+01 0.348E+01 0.158E+01 -.235E-04 -.376E-04 -.661E-02 -.369E+02 -.236E+02 0.123E+03 0.431E+02 0.272E+02 -.122E+03 -.617E+01 -.362E+01 -.230E+00 0.254E-03 -.179E-03 -.475E-02 0.184E+02 -.559E+02 -.130E+02 -.199E+02 0.636E+02 0.157E+02 0.142E+01 -.767E+01 -.264E+01 -.480E-04 0.483E-05 -.690E-02 -.163E+02 0.289E+02 0.180E+03 0.174E+02 -.350E+02 -.185E+03 -.108E+01 0.622E+01 0.389E+01 -.398E-03 -.209E-02 -.352E-02 0.184E+02 -.559E+02 -.130E+02 -.199E+02 0.636E+02 0.157E+02 0.142E+01 -.767E+01 -.264E+01 -.321E-04 -.613E-04 -.685E-02 -.163E+02 0.289E+02 0.180E+03 0.174E+02 -.350E+02 -.185E+03 -.108E+01 0.622E+01 0.389E+01 -.634E-03 -.286E-02 -.360E-02 -.647E+02 -.476E+00 0.681E+02 0.721E+02 -.165E+00 -.700E+02 -.744E+01 0.654E+00 0.215E+01 -.137E-03 -.153E-03 -.679E-02 -.220E+00 -.326E+01 0.165E+03 -.286E+01 0.390E+01 -.170E+03 0.303E+01 -.660E+00 0.535E+01 -.185E-02 0.341E-03 -.564E-02 -.647E+02 -.476E+00 0.681E+02 0.721E+02 -.165E+00 -.700E+02 -.744E+01 0.654E+00 0.215E+01 -.900E-04 -.673E-04 -.655E-02 -.220E+00 -.326E+01 0.165E+03 -.286E+01 0.390E+01 -.170E+03 0.303E+01 -.660E+00 0.535E+01 -.221E-02 0.399E-03 -.606E-02 0.332E+02 0.409E+02 0.828E+02 -.363E+02 -.460E+02 -.871E+02 0.297E+01 0.499E+01 0.411E+01 0.199E-03 0.176E-03 -.695E-02 -.606E+02 -.399E+02 0.101E+03 0.673E+02 0.441E+02 -.102E+03 -.679E+01 -.420E+01 0.734E+00 -.233E-03 0.116E-04 -.528E-02 0.332E+02 0.409E+02 0.828E+02 -.363E+02 -.460E+02 -.871E+02 0.297E+01 0.499E+01 0.411E+01 0.160E-03 0.148E-03 -.664E-02 -.606E+02 -.399E+02 0.101E+03 0.673E+02 0.441E+02 -.102E+03 -.679E+01 -.420E+01 0.734E+00 -.253E-03 -.394E-04 -.544E-02 0.646E+01 -.159E+02 -.548E+02 -.765E+01 0.196E+02 0.504E+02 0.116E+01 -.381E+01 0.459E+01 -.564E-04 0.358E-04 -.725E-02 0.252E+02 0.783E+02 -.175E+03 -.280E+02 -.863E+02 0.175E+03 0.283E+01 0.784E+01 0.121E+00 -.498E-03 -.540E-03 -.275E-02 0.646E+01 -.159E+02 -.548E+02 -.765E+01 0.196E+02 0.504E+02 0.116E+01 -.381E+01 0.459E+01 -.571E-04 0.495E-04 -.727E-02 0.252E+02 0.783E+02 -.175E+03 -.280E+02 -.863E+02 0.175E+03 0.283E+01 0.784E+01 0.121E+00 -.498E-03 -.541E-03 -.274E-02 -.418E+02 0.191E+02 -.927E+02 0.474E+02 -.231E+02 0.907E+02 -.551E+01 0.386E+01 0.207E+01 0.283E-04 -.624E-04 -.686E-02 -.718E+02 0.460E+00 -.138E+03 0.790E+02 -.469E+00 0.134E+03 -.726E+01 -.128E-01 0.377E+01 0.318E-03 0.167E-03 -.432E-02 -.418E+02 0.191E+02 -.927E+02 0.474E+02 -.231E+02 0.907E+02 -.551E+01 0.386E+01 0.207E+01 0.284E-04 -.478E-04 -.686E-02 -.718E+02 0.460E+00 -.138E+03 0.790E+02 -.469E+00 0.134E+03 -.726E+01 -.128E-01 0.377E+01 0.318E-03 0.169E-03 -.431E-02 0.411E+02 0.192E+02 -.109E+03 -.468E+02 -.232E+02 0.107E+03 0.558E+01 0.399E+01 0.167E+01 -.266E-04 0.688E-04 -.697E-02 0.701E+02 -.176E+02 -.217E+03 -.771E+02 0.191E+02 0.221E+03 0.704E+01 -.155E+01 -.398E+01 -.782E-03 -.877E-05 -.214E-02 0.411E+02 0.192E+02 -.109E+03 -.468E+02 -.232E+02 0.107E+03 0.558E+01 0.399E+01 0.167E+01 -.276E-04 0.558E-04 -.697E-02 0.701E+02 -.176E+02 -.217E+03 -.771E+02 0.191E+02 0.221E+03 0.704E+01 -.155E+01 -.398E+01 -.782E-03 -.957E-05 -.214E-02 -.757E+00 -.295E+02 -.533E+02 0.188E+01 0.343E+02 0.477E+02 -.982E+00 -.467E+01 0.567E+01 0.514E-04 0.803E-04 -.725E-02 0.245E+01 0.477E+02 -.123E+03 -.384E+01 -.534E+02 0.119E+03 0.129E+01 0.573E+01 0.412E+01 0.189E-03 -.551E-03 -.566E-02 -.757E+00 -.295E+02 -.533E+02 0.188E+01 0.343E+02 0.477E+02 -.982E+00 -.467E+01 0.567E+01 0.523E-04 0.658E-04 -.724E-02 0.245E+01 0.477E+02 -.123E+03 -.384E+01 -.534E+02 0.119E+03 0.129E+01 0.573E+01 0.412E+01 0.190E-03 -.548E-03 -.566E-02 0.676E+02 0.156E+02 -.230E+03 -.739E+02 -.174E+02 0.235E+03 0.636E+01 0.189E+01 -.484E+01 -.114E-02 -.220E-03 0.175E-02 0.378E+02 0.678E+01 -.134E+02 -.442E+02 -.767E+01 0.912E+01 0.647E+01 0.944E+00 0.437E+01 -.167E-04 0.572E-04 -.727E-02 0.676E+02 0.156E+02 -.230E+03 -.739E+02 -.174E+02 0.235E+03 0.636E+01 0.189E+01 -.484E+01 -.114E-02 -.221E-03 0.175E-02 0.378E+02 0.678E+01 -.134E+02 -.442E+02 -.767E+01 0.912E+01 0.647E+01 0.944E+00 0.437E+01 -.105E-04 0.463E-04 -.730E-02 -.686E+02 0.152E+02 -.223E+03 0.756E+02 -.177E+02 0.227E+03 -.700E+01 0.244E+01 -.375E+01 0.161E-02 -.312E-03 0.949E-03 -.315E+02 0.112E+02 -.149E+02 0.375E+02 -.128E+02 0.107E+02 -.602E+01 0.160E+01 0.424E+01 0.134E-04 0.773E-05 -.725E-02 -.686E+02 0.152E+02 -.223E+03 0.756E+02 -.177E+02 0.227E+03 -.700E+01 0.244E+01 -.375E+01 0.161E-02 -.310E-03 0.950E-03 -.315E+02 0.112E+02 -.149E+02 0.375E+02 -.128E+02 0.107E+02 -.602E+01 0.160E+01 0.424E+01 0.119E-04 0.170E-04 -.722E-02 ----------------------------------------------------------------------------------------------- -.265E+02 0.969E+02 0.793E+02 0.171E-12 0.142E-12 -.290E-11 0.265E+02 -.968E+02 -.776E+02 0.177E-01 -.199E-01 -.170E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11372 -0.11601 15.17236 0.027989 0.119596 -0.065714 3.49152 4.83429 15.17236 0.027989 0.119596 -0.065714 6.76908 9.12148 21.17151 0.067359 0.151722 -0.285868 3.16385 4.17119 21.17151 0.067359 0.151722 -0.285868 3.16369 8.06329 18.69811 -0.031148 0.220139 -0.368255 3.87892 1.78179 12.51442 -0.026972 -0.232854 0.200636 6.76892 3.11300 18.69811 -0.031148 0.220139 -0.368255 0.27368 6.73208 12.51442 -0.026972 -0.232854 0.200636 0.81398 2.27966 18.72308 -0.057557 0.042407 0.024447 6.47737 7.80113 12.32795 0.094789 -0.074494 -0.007795 4.41922 7.22995 18.72308 -0.057557 0.042407 0.024447 2.87214 2.85084 12.32795 0.094789 -0.074494 -0.007795 3.08150 8.79354 20.03505 0.033226 -0.042736 0.312423 3.87624 0.79083 11.45965 0.015802 0.048784 0.114939 6.68673 3.84324 20.03505 0.033226 -0.042736 0.312423 0.27100 5.74112 11.45965 0.015802 0.048784 0.114939 3.20356 9.01536 17.59744 0.067051 -0.284017 0.309686 3.57032 1.08497 13.89238 0.189841 0.101951 -0.218934 6.80879 4.06506 17.59744 0.067051 -0.284017 0.309686 -0.03491 6.03527 13.89238 0.189841 0.101951 -0.218934 1.99292 7.13865 18.64374 0.049280 0.034247 -0.025423 5.24350 2.41183 12.69886 -0.135183 -0.032817 -0.067233 5.59816 2.18835 18.64374 0.049280 0.034247 -0.025423 1.63827 7.36212 12.69886 -0.135183 -0.032817 -0.067233 1.40406 0.82813 16.35749 -0.058477 0.005309 -0.014771 5.37607 8.98453 14.31285 -0.113221 0.295018 0.031882 5.00929 5.77843 16.35749 -0.058477 0.005309 -0.014771 1.77083 4.03423 14.31285 -0.113221 0.295018 0.031882 2.29585 4.90144 16.99551 0.071641 -0.134100 -0.146386 4.83062 4.82994 13.70997 0.071765 -0.088667 -0.001789 5.90109 -0.04885 16.99551 0.071641 -0.134100 -0.146386 1.22539 9.78024 13.70997 0.071765 -0.088667 -0.001789 0.59576 7.85350 15.74186 0.135313 0.019894 0.111128 6.70565 1.93146 14.74047 -0.064251 0.133259 -0.016148 4.20099 2.90320 15.74186 0.135313 0.019894 0.111128 3.10041 6.88176 14.74047 -0.064251 0.133259 -0.016148 1.08470 0.49623 20.53045 -0.087809 0.350219 0.040894 1.14012 8.05403 22.42419 -0.016486 0.234553 -0.328102 4.68994 5.44652 20.53045 -0.087809 0.350219 0.040894 4.74536 3.10373 22.42419 -0.016486 0.234553 -0.328102 1.54806 5.34658 20.63200 0.127859 -0.060680 0.085715 1.96686 2.64176 21.99481 -0.069094 -0.091160 0.033386 5.15330 0.39628 20.63200 0.127859 -0.060680 0.085715 5.57210 7.59205 21.99481 -0.069094 -0.091160 0.033386 3.13025 5.30676 23.04010 -0.054667 -0.013398 -0.113513 3.27343 3.05960 19.49383 -0.041444 -0.061443 0.000660 6.73548 0.35647 23.04010 -0.054667 -0.013398 -0.113513 6.87867 8.00989 19.49383 -0.041444 -0.061443 0.000660 1.23595 1.35495 17.16288 -0.042600 -0.030989 -0.054244 5.72810 8.54654 13.45475 -0.067075 -0.088587 0.013998 4.84118 6.30524 17.16288 -0.042600 -0.030989 -0.054244 2.12287 3.59624 13.45475 -0.067075 -0.088587 0.013998 2.14355 0.23053 16.57313 0.049710 -0.059878 0.076947 4.69809 9.69026 14.05175 0.135574 -0.164208 0.047246 5.74879 5.18083 16.57313 0.049710 -0.059878 0.076947 1.09285 4.73996 14.05175 0.135574 -0.164208 0.047246 1.41740 4.51188 16.81429 -0.029848 -0.010052 -0.055488 5.70315 5.32390 13.74240 -0.040227 0.000833 -0.003004 5.02263 9.46217 16.81429 -0.029848 -0.010052 -0.055488 2.09791 0.37360 13.74240 -0.040227 0.000833 -0.003004 2.10692 5.80888 17.30673 -0.056053 0.097006 0.033758 4.99029 3.98784 13.19902 0.029156 0.098624 -0.122600 5.71216 0.85858 17.30673 -0.056053 0.097006 0.033758 1.38505 8.93814 13.19902 0.029156 0.098624 -0.122600 1.54325 7.76770 15.45939 -0.078592 0.044407 0.174809 6.20044 2.05592 13.84853 -0.062708 -0.047237 0.048097 5.14848 2.81741 15.45939 -0.078592 0.044407 0.174809 2.59521 7.00622 13.84853 -0.062708 -0.047237 0.048097 0.18977 7.14846 15.14613 -0.142937 -0.108212 -0.200829 0.32792 2.44948 14.63941 -0.089523 -0.044509 -0.001394 3.79501 2.19816 15.14613 -0.142937 -0.108212 -0.200829 3.93315 7.39978 14.63941 -0.089523 -0.044509 -0.001394 0.89728 1.14648 19.74838 -0.045131 -0.160160 0.168129 0.82611 7.13057 22.40084 0.047770 -0.180681 -0.050417 4.50252 6.09678 19.74838 -0.045131 -0.160160 0.168129 4.43135 2.18027 22.40084 0.047770 -0.180681 -0.050417 1.86986 9.84480 20.22631 0.107009 -0.180817 0.031231 2.00941 8.03416 21.97003 -0.045671 -0.010591 -0.192725 5.47510 4.89451 20.22631 0.107009 -0.180817 0.031231 5.61465 3.08386 21.97003 -0.045671 -0.010591 -0.192725 0.75600 4.77970 20.37842 -0.070181 -0.013454 -0.024984 1.12702 2.81963 22.45808 0.056519 0.001127 -0.008515 4.36123 -0.17059 20.37842 -0.070181 -0.013454 -0.024984 4.73226 7.76992 22.45808 0.056519 0.001127 -0.008515 1.67585 5.96949 19.85978 0.160608 0.079022 0.064711 1.76298 1.83879 21.41975 -0.068268 0.042306 0.039843 5.28108 1.01919 19.85978 0.160608 0.079022 0.064711 5.36821 6.78909 21.41975 -0.068268 0.042306 0.039843 2.38798 5.06709 23.62884 0.031921 0.074324 0.069590 2.46337 2.93695 18.93942 0.012732 0.068855 0.084648 5.99321 0.11680 23.62884 0.031921 0.074324 0.069590 6.06860 7.88725 18.93942 0.012732 0.068855 0.084648 0.33314 0.06124 23.50306 0.035310 -0.079277 0.119144 0.46294 7.79791 18.93110 -0.023099 0.031414 0.136182 3.93837 5.01154 23.50306 0.035310 -0.079277 0.119144 4.06817 2.84762 18.93110 -0.023099 0.031414 0.136182 ----------------------------------------------------------------------------------- total drift: -0.002460 0.001583 0.000157 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5387981687 eV energy without entropy= -503.5138461740 energy(sigma->0) = -503.52632217 d Force = 0.4411468E-01[ 0.368E-01, 0.514E-01] d Energy = 0.4416693E-01-0.522E-04 d Force =-0.4256678E+01[-0.413E+01,-0.439E+01] d Ewald =-0.4256617E+01-0.607E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044167 1 .order -0.044115 -0.051397 -0.036832 (g-gl).g = 0.320E+00 g.g = 0.312E+00 gl.gl = 0.213E+00 g(Force) = 0.312E+00 g(Stress)= 0.000E+00 ortho =-0.126E-02 gamma = 1.50422 trial = 0.16548 opt step = 0.58396 (harmonic = 0.58396) maximal distance =0.04707583 next E = -503.585316 (d E = -0.09068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8709811E-01 (-0.7184882E+01) number of electron 320.0000022 magnetization augmentation part 24.2567875 magnetization free energy = -0.498366755743E+03 energy without entropy= -0.498344983531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1396955E+00 (-0.1513565E+00) number of electron 320.0000022 magnetization augmentation part 24.2421337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.0386 free energy = -0.498506451237E+03 energy without entropy= -0.498477196647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7436828E-02 (-0.3052996E-02) number of electron 320.0000022 magnetization augmentation part 24.2637638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 1.0147 1.2065 free energy = -0.498499014409E+03 energy without entropy= -0.498478354693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1823018E-03 (-0.4312634E-02) number of electron 320.0000022 magnetization augmentation part 24.2510844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 1.3514 1.0160 0.3434 free energy = -0.498499196711E+03 energy without entropy= -0.498479862214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2676535E-02 (-0.1498430E-01) number of electron 320.0000022 magnetization augmentation part 24.2477507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 1.8959 0.9819 0.8012 0.1620 free energy = -0.498501873246E+03 energy without entropy= -0.498481320960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6873718E-02 (-0.1318929E-02) number of electron 320.0000022 magnetization augmentation part 24.2520227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.2432 1.0471 1.0471 0.8183 0.1645 free energy = -0.498494999527E+03 energy without entropy= -0.498472738519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5737186E-04 (-0.2255240E-03) number of electron 320.0000022 magnetization augmentation part 24.2514909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 2.2552 1.1948 1.1948 0.7951 0.7401 0.1651 free energy = -0.498495056899E+03 energy without entropy= -0.498471874117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3684283E-04 (-0.8908069E-04) number of electron 320.0000022 magnetization augmentation part 24.2542309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.4544 1.3474 1.3474 0.9305 0.9305 0.6123 0.1651 free energy = -0.498495020056E+03 energy without entropy= -0.498473026988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2161372E-04 (-0.1700251E-04) number of electron 320.0000022 magnetization augmentation part 24.2508878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.5219 1.5944 1.4052 0.9387 0.9387 0.7966 0.1651 0.4737 free energy = -0.498494998443E+03 energy without entropy= -0.498471526334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9301380E-05 (-0.3562251E-05) number of electron 320.0000022 magnetization augmentation part 24.2508878 magnetization free energy = -0.498494989141E+03 energy without entropy= -0.498472236452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4846 2 -41.4846 3 -44.8110 4 -44.8110 5 -99.8438 6 -96.0657 7 -99.8438 8 -96.0667 9 -79.6047 10 -75.7776 11 -79.6047 12 -75.7763 13 -79.7522 14 -75.4615 15 -79.7522 16 -75.4631 17 -79.2193 18 -76.1391 19 -79.2193 20 -76.1396 21 -79.5211 22 -76.0492 23 -79.5212 24 -76.0504 25 -78.3574 26 -76.9894 27 -78.3574 28 -76.9894 29 -78.7175 30 -76.3371 31 -78.7175 32 -76.3372 33 -77.4402 34 -77.3953 35 -77.4402 36 -77.3954 37 -80.4410 38 -81.3959 39 -80.4410 40 -81.3959 41 -80.2075 42 -81.2131 43 -80.2075 44 -81.2131 45 -81.8550 46 -79.8887 47 -81.8550 48 -79.8887 49 -42.2870 50 -39.6326 51 -42.2869 52 -39.6322 53 -42.1178 54 -40.0660 55 -42.1177 56 -40.0661 57 -42.4317 58 -39.5669 59 -42.4317 60 -39.5669 61 -42.4142 62 -39.5990 63 -42.4143 64 -39.5994 65 -41.0391 66 -39.8413 67 -41.0392 68 -39.8415 69 -40.4027 70 -41.0260 71 -40.4026 72 -41.0259 73 -43.0946 74 -44.9858 75 -43.0946 76 -44.9858 77 -43.5420 78 -44.9083 79 -43.5420 80 -44.9083 81 -43.3860 82 -45.2115 83 -43.3860 84 -45.2115 85 -43.3868 86 -44.0985 87 -43.3868 88 -44.0985 89 -45.6308 90 -43.2969 91 -45.6308 92 -43.2969 93 -45.4557 94 -43.0608 95 -45.4557 96 -43.0608 E-fermi : -1.9320 XC(G=0): -4.3814 alpha+bet : -3.1374 Fermi energy: -1.9319960703 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2830 2.00000 2 -28.2664 2.00000 3 -26.5269 2.00000 4 -26.5088 2.00000 5 -26.0030 2.00000 6 -25.9996 2.00000 7 -25.8347 2.00000 8 -25.8190 2.00000 9 -25.0927 2.00000 10 -24.9794 2.00000 11 -24.8594 2.00000 12 -24.8461 2.00000 13 -24.5313 2.00000 14 -24.5183 2.00000 15 -24.4680 2.00000 16 -24.4506 2.00000 17 -24.1973 2.00000 18 -24.1220 2.00000 19 -24.0282 2.00000 20 -23.9853 2.00000 21 -23.9809 2.00000 22 -23.8560 2.00000 23 -23.4332 2.00000 24 -23.4018 2.00000 25 -23.0986 2.00000 26 -23.0814 2.00000 27 -22.1853 2.00000 28 -22.1715 2.00000 29 -21.8363 2.00000 30 -21.8347 2.00000 31 -21.5298 2.00000 32 -21.4525 2.00000 33 -21.0760 2.00000 34 -20.9605 2.00000 35 -20.3793 2.00000 36 -20.3771 2.00000 37 -20.2993 2.00000 38 -20.2641 2.00000 39 -20.1547 2.00000 40 -20.0203 2.00000 41 -14.6193 2.00000 42 -14.3279 2.00000 43 -14.2980 2.00000 44 -14.1389 2.00000 45 -13.7989 2.00000 46 -13.7450 2.00000 47 -13.5769 2.00000 48 -13.5163 2.00000 49 -13.2981 2.00000 50 -13.0766 2.00000 51 -13.0178 2.00000 52 -12.6617 2.00000 53 -12.4859 2.00000 54 -12.3537 2.00000 55 -11.8519 2.00000 56 -11.7515 2.00000 57 -11.6526 2.00000 58 -11.4870 2.00000 59 -11.3589 2.00000 60 -11.3362 2.00000 61 -11.2885 2.00000 62 -11.2518 2.00000 63 -11.1650 2.00000 64 -11.0123 2.00000 65 -10.9589 2.00000 66 -10.8220 2.00000 67 -10.7876 2.00000 68 -10.5857 2.00000 69 -10.5335 2.00000 70 -10.4506 2.00000 71 -10.3668 2.00000 72 -10.3399 2.00000 73 -10.0029 2.00000 74 -9.9818 2.00000 75 -9.9766 2.00000 76 -9.9429 2.00000 77 -9.8642 2.00000 78 -9.7376 2.00000 79 -9.6394 2.00000 80 -9.5601 2.00000 81 -9.5237 2.00000 82 -9.4857 2.00000 83 -9.4743 2.00000 84 -9.3764 2.00000 85 -9.0638 2.00000 86 -8.7872 2.00000 87 -8.6764 2.00000 88 -8.6270 2.00000 89 -8.5649 2.00000 90 -8.5431 2.00000 91 -8.5020 2.00000 92 -8.4199 2.00000 93 -8.3503 2.00000 94 -8.2862 2.00000 95 -8.2432 2.00000 96 -8.1228 2.00000 97 -8.0932 2.00000 98 -8.0217 2.00000 99 -7.9988 2.00000 100 -7.9810 2.00000 101 -7.8943 2.00000 102 -7.8764 2.00000 103 -7.8236 2.00000 104 -7.7835 2.00000 105 -7.7138 2.00000 106 -7.6669 2.00000 107 -7.6575 2.00000 108 -7.5770 2.00000 109 -7.5447 2.00000 110 -7.5163 2.00000 111 -7.4261 2.00000 112 -7.3669 2.00000 113 -7.3194 2.00000 114 -7.2107 2.00000 115 -7.1163 2.00000 116 -6.9527 2.00000 117 -6.8672 2.00000 118 -6.7640 2.00000 119 -6.7211 2.00000 120 -6.6818 2.00000 121 -6.6365 2.00000 122 -6.6181 2.00000 123 -6.3714 2.00000 124 -6.3400 2.00000 125 -6.2856 2.00000 126 -6.0480 2.00000 127 -5.9661 2.00000 128 -5.9302 2.00000 129 -5.8634 2.00000 130 -5.8305 2.00000 131 -5.8274 2.00000 132 -5.8156 2.00000 133 -5.5740 2.00000 134 -5.4849 2.00000 135 -5.2372 2.00000 136 -5.2199 2.00000 137 -4.9339 2.00000 138 -4.8677 2.00000 139 -4.8144 2.00000 140 -4.6264 2.00000 141 -4.5305 2.00000 142 -4.3649 2.00000 143 -4.3607 2.00000 144 -4.2903 2.00000 145 -4.1932 2.00000 146 -4.1520 2.00000 147 -3.9590 2.00000 148 -3.8673 2.00000 149 -3.8329 2.00000 150 -3.8218 2.00000 151 -3.7276 2.00000 152 -3.7267 2.00000 153 -3.3227 2.00000 154 -3.2836 2.00000 155 -2.4747 2.00000 156 -2.3870 2.00000 157 -2.2412 2.00000 158 -2.2142 2.00000 159 -2.1464 2.00000 160 -1.9955 1.92749 161 -1.9600 1.57221 162 -1.0145 0.00000 163 -0.4946 0.00000 164 -0.1516 0.00000 165 0.5396 0.00000 166 0.8307 0.00000 167 0.9220 0.00000 168 1.2133 0.00000 169 1.4045 0.00000 170 1.5550 0.00000 171 1.7759 0.00000 172 1.9857 0.00000 173 2.1226 0.00000 174 2.2611 0.00000 175 2.3352 0.00000 176 2.3710 0.00000 177 2.6069 0.00000 178 2.7574 0.00000 179 2.8168 0.00000 180 2.8348 0.00000 181 2.9553 0.00000 182 3.0672 0.00000 183 3.0803 0.00000 184 3.2280 0.00000 185 3.3067 0.00000 186 3.3940 0.00000 187 3.5418 0.00000 188 3.5480 0.00000 189 3.7402 0.00000 190 3.7796 0.00000 191 3.8026 0.00000 192 3.9707 0.00000 193 4.0402 0.00000 194 4.0489 0.00000 195 4.1460 0.00000 196 4.1586 0.00000 197 4.1908 0.00000 198 4.2018 0.00000 199 4.2320 0.00000 200 4.4164 0.00000 201 4.5403 0.00000 202 4.5718 0.00000 203 4.6184 0.00000 204 4.6467 0.00000 205 4.7729 0.00000 206 4.7981 0.00000 207 4.9313 0.00000 208 4.9786 0.00000 209 5.1441 0.00000 210 5.2087 0.00000 211 5.2669 0.00000 212 5.2817 0.00000 213 5.3081 0.00000 214 5.4869 0.00000 215 5.4983 0.00000 216 5.5477 0.00000 217 5.5695 0.00000 218 5.6508 0.00000 219 5.6527 0.00000 220 5.7526 0.00000 221 5.7654 0.00000 222 5.7863 0.00000 223 5.8694 0.00000 224 5.9278 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2768 2.00000 2 -28.2685 2.00000 3 -26.5221 2.00000 4 -26.5130 2.00000 5 -26.0000 2.00000 6 -25.9984 2.00000 7 -25.8341 2.00000 8 -25.8261 2.00000 9 -25.0570 2.00000 10 -24.9979 2.00000 11 -24.8881 2.00000 12 -24.8773 2.00000 13 -24.5564 2.00000 14 -24.5492 2.00000 15 -24.4631 2.00000 16 -24.4544 2.00000 17 -24.1843 2.00000 18 -24.1620 2.00000 19 -24.0129 2.00000 20 -24.0015 2.00000 21 -23.8709 2.00000 22 -23.8171 2.00000 23 -23.4309 2.00000 24 -23.4150 2.00000 25 -23.0915 2.00000 26 -23.0824 2.00000 27 -22.1797 2.00000 28 -22.1725 2.00000 29 -21.8559 2.00000 30 -21.8539 2.00000 31 -21.4945 2.00000 32 -21.4549 2.00000 33 -21.0453 2.00000 34 -20.9899 2.00000 35 -20.3726 2.00000 36 -20.3705 2.00000 37 -20.3118 2.00000 38 -20.2893 2.00000 39 -20.1081 2.00000 40 -20.0437 2.00000 41 -14.6027 2.00000 42 -14.4078 2.00000 43 -14.3204 2.00000 44 -14.3058 2.00000 45 -13.7563 2.00000 46 -13.7198 2.00000 47 -13.6133 2.00000 48 -13.5725 2.00000 49 -13.2304 2.00000 50 -13.1250 2.00000 51 -12.8488 2.00000 52 -12.7455 2.00000 53 -12.6238 2.00000 54 -12.2719 2.00000 55 -11.8796 2.00000 56 -11.8512 2.00000 57 -11.4859 2.00000 58 -11.4781 2.00000 59 -11.3665 2.00000 60 -11.2529 2.00000 61 -11.1796 2.00000 62 -11.1260 2.00000 63 -11.0343 2.00000 64 -10.9282 2.00000 65 -10.8569 2.00000 66 -10.8462 2.00000 67 -10.7956 2.00000 68 -10.6871 2.00000 69 -10.5365 2.00000 70 -10.5032 2.00000 71 -10.4147 2.00000 72 -10.4053 2.00000 73 -10.0519 2.00000 74 -9.9498 2.00000 75 -9.9489 2.00000 76 -9.8888 2.00000 77 -9.8057 2.00000 78 -9.7672 2.00000 79 -9.6712 2.00000 80 -9.5872 2.00000 81 -9.5246 2.00000 82 -9.4569 2.00000 83 -9.4319 2.00000 84 -9.3547 2.00000 85 -9.0261 2.00000 86 -8.7676 2.00000 87 -8.7474 2.00000 88 -8.6914 2.00000 89 -8.5896 2.00000 90 -8.5505 2.00000 91 -8.4962 2.00000 92 -8.3818 2.00000 93 -8.3745 2.00000 94 -8.3223 2.00000 95 -8.1843 2.00000 96 -8.1524 2.00000 97 -8.0771 2.00000 98 -8.0694 2.00000 99 -8.0218 2.00000 100 -8.0023 2.00000 101 -7.9124 2.00000 102 -7.8872 2.00000 103 -7.8572 2.00000 104 -7.8375 2.00000 105 -7.7034 2.00000 106 -7.6577 2.00000 107 -7.6104 2.00000 108 -7.5806 2.00000 109 -7.5145 2.00000 110 -7.4643 2.00000 111 -7.4603 2.00000 112 -7.4042 2.00000 113 -7.3951 2.00000 114 -7.3131 2.00000 115 -7.0201 2.00000 116 -6.9710 2.00000 117 -6.7946 2.00000 118 -6.7705 2.00000 119 -6.7063 2.00000 120 -6.6808 2.00000 121 -6.6734 2.00000 122 -6.6467 2.00000 123 -6.3343 2.00000 124 -6.3245 2.00000 125 -6.1622 2.00000 126 -6.0875 2.00000 127 -6.0529 2.00000 128 -6.0068 2.00000 129 -5.8988 2.00000 130 -5.8939 2.00000 131 -5.8272 2.00000 132 -5.8221 2.00000 133 -5.5750 2.00000 134 -5.5145 2.00000 135 -5.2153 2.00000 136 -5.2022 2.00000 137 -4.9435 2.00000 138 -4.8986 2.00000 139 -4.8131 2.00000 140 -4.7333 2.00000 141 -4.4619 2.00000 142 -4.4042 2.00000 143 -4.3151 2.00000 144 -4.2624 2.00000 145 -4.2033 2.00000 146 -4.1974 2.00000 147 -3.9334 2.00000 148 -3.8983 2.00000 149 -3.8164 2.00000 150 -3.8146 2.00000 151 -3.7370 2.00000 152 -3.7363 2.00000 153 -3.3090 2.00000 154 -3.2878 2.00000 155 -2.4468 2.00000 156 -2.4040 2.00000 157 -2.1913 2.00000 158 -2.1587 2.00000 159 -1.9926 1.91372 160 -1.9744 1.76928 161 -1.8600 0.04177 162 -1.0258 0.00000 163 -0.4411 0.00000 164 -0.0287 0.00000 165 0.0426 0.00000 166 0.5443 0.00000 167 0.7262 0.00000 168 1.1739 0.00000 169 1.3364 0.00000 170 1.7029 0.00000 171 1.9675 0.00000 172 1.9977 0.00000 173 2.3257 0.00000 174 2.3311 0.00000 175 2.5559 0.00000 176 2.5717 0.00000 177 2.6441 0.00000 178 2.7619 0.00000 179 2.8948 0.00000 180 2.9665 0.00000 181 3.0367 0.00000 182 3.1865 0.00000 183 3.1865 0.00000 184 3.2953 0.00000 185 3.3168 0.00000 186 3.4010 0.00000 187 3.4566 0.00000 188 3.5349 0.00000 189 3.5673 0.00000 190 3.6383 0.00000 191 3.7857 0.00000 192 3.9007 0.00000 193 3.9094 0.00000 194 4.0209 0.00000 195 4.0515 0.00000 196 4.1683 0.00000 197 4.1882 0.00000 198 4.2837 0.00000 199 4.3764 0.00000 200 4.4557 0.00000 201 4.4905 0.00000 202 4.5894 0.00000 203 4.6433 0.00000 204 4.6753 0.00000 205 4.8162 0.00000 206 4.8240 0.00000 207 4.9206 0.00000 208 4.9950 0.00000 209 5.0069 0.00000 210 5.1885 0.00000 211 5.2312 0.00000 212 5.3131 0.00000 213 5.3197 0.00000 214 5.3592 0.00000 215 5.4521 0.00000 216 5.5254 0.00000 217 5.5312 0.00000 218 5.6013 0.00000 219 5.6414 0.00000 220 5.7450 0.00000 221 5.8202 0.00000 222 5.8263 0.00000 223 5.9152 0.00000 224 5.9409 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2747 2.00000 2 -28.2747 2.00000 3 -26.5179 2.00000 4 -26.5179 2.00000 5 -26.0015 2.00000 6 -26.0015 2.00000 7 -25.8268 2.00000 8 -25.8268 2.00000 9 -25.0369 2.00000 10 -25.0369 2.00000 11 -24.8523 2.00000 12 -24.8523 2.00000 13 -24.5260 2.00000 14 -24.5260 2.00000 15 -24.4599 2.00000 16 -24.4589 2.00000 17 -24.1775 2.00000 18 -24.1775 2.00000 19 -23.9959 2.00000 20 -23.9958 2.00000 21 -23.9077 2.00000 22 -23.9077 2.00000 23 -23.4188 2.00000 24 -23.4188 2.00000 25 -23.0907 2.00000 26 -23.0907 2.00000 27 -22.1788 2.00000 28 -22.1788 2.00000 29 -21.8361 2.00000 30 -21.8361 2.00000 31 -21.4897 2.00000 32 -21.4896 2.00000 33 -21.0236 2.00000 34 -21.0234 2.00000 35 -20.3784 2.00000 36 -20.3772 2.00000 37 -20.2822 2.00000 38 -20.2811 2.00000 39 -20.0833 2.00000 40 -20.0829 2.00000 41 -14.4351 2.00000 42 -14.4351 2.00000 43 -14.3131 2.00000 44 -14.3131 2.00000 45 -13.7565 2.00000 46 -13.7565 2.00000 47 -13.5434 2.00000 48 -13.5434 2.00000 49 -13.0484 2.00000 50 -13.0483 2.00000 51 -12.8680 2.00000 52 -12.8680 2.00000 53 -12.5975 2.00000 54 -12.5974 2.00000 55 -11.6364 2.00000 56 -11.6364 2.00000 57 -11.5400 2.00000 58 -11.5400 2.00000 59 -11.4629 2.00000 60 -11.4629 2.00000 61 -11.2582 2.00000 62 -11.2582 2.00000 63 -10.9421 2.00000 64 -10.9421 2.00000 65 -10.8699 2.00000 66 -10.8699 2.00000 67 -10.7647 2.00000 68 -10.7643 2.00000 69 -10.6392 2.00000 70 -10.6391 2.00000 71 -10.3998 2.00000 72 -10.3998 2.00000 73 -9.9950 2.00000 74 -9.9949 2.00000 75 -9.8904 2.00000 76 -9.8904 2.00000 77 -9.6860 2.00000 78 -9.6860 2.00000 79 -9.6112 2.00000 80 -9.6111 2.00000 81 -9.5715 2.00000 82 -9.5714 2.00000 83 -9.4223 2.00000 84 -9.4223 2.00000 85 -8.9043 2.00000 86 -8.9042 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5069 2.00000 90 -8.5069 2.00000 91 -8.4469 2.00000 92 -8.4469 2.00000 93 -8.3405 2.00000 94 -8.3405 2.00000 95 -8.1923 2.00000 96 -8.1923 2.00000 97 -8.0643 2.00000 98 -8.0642 2.00000 99 -7.9938 2.00000 100 -7.9936 2.00000 101 -7.8590 2.00000 102 -7.8590 2.00000 103 -7.7861 2.00000 104 -7.7861 2.00000 105 -7.6940 2.00000 106 -7.6940 2.00000 107 -7.5584 2.00000 108 -7.5581 2.00000 109 -7.5290 2.00000 110 -7.5289 2.00000 111 -7.4156 2.00000 112 -7.4155 2.00000 113 -7.3187 2.00000 114 -7.3186 2.00000 115 -7.0825 2.00000 116 -7.0822 2.00000 117 -6.8150 2.00000 118 -6.8149 2.00000 119 -6.7210 2.00000 120 -6.7207 2.00000 121 -6.6108 2.00000 122 -6.6106 2.00000 123 -6.3542 2.00000 124 -6.3542 2.00000 125 -6.1050 2.00000 126 -6.1048 2.00000 127 -5.9723 2.00000 128 -5.9723 2.00000 129 -5.8486 2.00000 130 -5.8486 2.00000 131 -5.8222 2.00000 132 -5.8222 2.00000 133 -5.5273 2.00000 134 -5.5273 2.00000 135 -5.2334 2.00000 136 -5.2334 2.00000 137 -4.9009 2.00000 138 -4.9008 2.00000 139 -4.6975 2.00000 140 -4.6974 2.00000 141 -4.4542 2.00000 142 -4.4539 2.00000 143 -4.3129 2.00000 144 -4.3127 2.00000 145 -4.2088 2.00000 146 -4.2086 2.00000 147 -3.9119 2.00000 148 -3.9112 2.00000 149 -3.8096 2.00000 150 -3.8086 2.00000 151 -3.7445 2.00000 152 -3.7438 2.00000 153 -3.3006 2.00000 154 -3.3005 2.00000 155 -2.4274 2.00000 156 -2.4267 2.00000 157 -2.1785 2.00000 158 -2.1776 2.00000 159 -1.9822 1.84410 160 -1.9809 1.83379 161 -1.8273 0.00308 162 -1.8273 0.00308 163 0.0876 0.00000 164 0.0876 0.00000 165 0.5758 0.00000 166 0.5758 0.00000 167 1.1623 0.00000 168 1.1623 0.00000 169 1.3113 0.00000 170 1.3114 0.00000 171 1.5655 0.00000 172 1.5655 0.00000 173 2.3172 0.00000 174 2.3172 0.00000 175 2.4531 0.00000 176 2.4531 0.00000 177 2.7006 0.00000 178 2.7006 0.00000 179 2.8402 0.00000 180 2.8402 0.00000 181 3.0511 0.00000 182 3.0511 0.00000 183 3.2022 0.00000 184 3.2022 0.00000 185 3.3480 0.00000 186 3.3480 0.00000 187 3.5331 0.00000 188 3.5331 0.00000 189 3.7534 0.00000 190 3.7534 0.00000 191 3.9161 0.00000 192 3.9161 0.00000 193 4.0363 0.00000 194 4.0363 0.00000 195 4.1796 0.00000 196 4.1796 0.00000 197 4.2861 0.00000 198 4.2861 0.00000 199 4.4238 0.00000 200 4.4239 0.00000 201 4.5795 0.00000 202 4.5796 0.00000 203 4.6483 0.00000 204 4.6484 0.00000 205 4.7606 0.00000 206 4.7607 0.00000 207 4.8735 0.00000 208 4.8736 0.00000 209 5.0535 0.00000 210 5.0536 0.00000 211 5.2346 0.00000 212 5.2347 0.00000 213 5.2785 0.00000 214 5.2785 0.00000 215 5.3926 0.00000 216 5.3927 0.00000 217 5.4558 0.00000 218 5.4558 0.00000 219 5.6990 0.00000 220 5.6990 0.00000 221 5.7325 0.00000 222 5.7328 0.00000 223 5.8503 0.00000 224 5.8503 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2737 2.00000 2 -28.2716 2.00000 3 -26.5198 2.00000 4 -26.5153 2.00000 5 -26.0085 2.00000 6 -25.9899 2.00000 7 -25.8348 2.00000 8 -25.8260 2.00000 9 -25.0630 2.00000 10 -24.9890 2.00000 11 -24.9140 2.00000 12 -24.8415 2.00000 13 -24.5604 2.00000 14 -24.5583 2.00000 15 -24.4593 2.00000 16 -24.4582 2.00000 17 -24.1825 2.00000 18 -24.1739 2.00000 19 -24.0123 2.00000 20 -23.9925 2.00000 21 -23.8524 2.00000 22 -23.8340 2.00000 23 -23.4292 2.00000 24 -23.4164 2.00000 25 -23.0942 2.00000 26 -23.0799 2.00000 27 -22.1788 2.00000 28 -22.1736 2.00000 29 -21.8649 2.00000 30 -21.8480 2.00000 31 -21.4852 2.00000 32 -21.4563 2.00000 33 -21.0572 2.00000 34 -20.9826 2.00000 35 -20.3746 2.00000 36 -20.3670 2.00000 37 -20.3074 2.00000 38 -20.2990 2.00000 39 -20.1013 2.00000 40 -20.0468 2.00000 41 -14.5692 2.00000 42 -14.4632 2.00000 43 -14.3240 2.00000 44 -14.3032 2.00000 45 -13.7543 2.00000 46 -13.7129 2.00000 47 -13.6159 2.00000 48 -13.5632 2.00000 49 -13.1164 2.00000 50 -13.0928 2.00000 51 -12.8655 2.00000 52 -12.8553 2.00000 53 -12.5812 2.00000 54 -12.4989 2.00000 55 -11.7153 2.00000 56 -11.6695 2.00000 57 -11.5292 2.00000 58 -11.4690 2.00000 59 -11.4685 2.00000 60 -11.3558 2.00000 61 -11.1876 2.00000 62 -11.0854 2.00000 63 -10.9616 2.00000 64 -10.8936 2.00000 65 -10.8832 2.00000 66 -10.8277 2.00000 67 -10.7798 2.00000 68 -10.7110 2.00000 69 -10.6312 2.00000 70 -10.5089 2.00000 71 -10.4246 2.00000 72 -10.4028 2.00000 73 -9.9834 2.00000 74 -9.9619 2.00000 75 -9.9566 2.00000 76 -9.9292 2.00000 77 -9.7394 2.00000 78 -9.7297 2.00000 79 -9.6758 2.00000 80 -9.5827 2.00000 81 -9.5402 2.00000 82 -9.5134 2.00000 83 -9.4289 2.00000 84 -9.2836 2.00000 85 -9.0259 2.00000 86 -8.9413 2.00000 87 -8.7463 2.00000 88 -8.6974 2.00000 89 -8.5440 2.00000 90 -8.5291 2.00000 91 -8.4681 2.00000 92 -8.4483 2.00000 93 -8.3518 2.00000 94 -8.3004 2.00000 95 -8.1984 2.00000 96 -8.1381 2.00000 97 -8.1370 2.00000 98 -8.0283 2.00000 99 -8.0088 2.00000 100 -7.9989 2.00000 101 -7.9396 2.00000 102 -7.9246 2.00000 103 -7.7971 2.00000 104 -7.7707 2.00000 105 -7.6599 2.00000 106 -7.5899 2.00000 107 -7.5681 2.00000 108 -7.5393 2.00000 109 -7.5054 2.00000 110 -7.5013 2.00000 111 -7.4829 2.00000 112 -7.4080 2.00000 113 -7.3717 2.00000 114 -7.3601 2.00000 115 -7.1490 2.00000 116 -7.0308 2.00000 117 -6.8357 2.00000 118 -6.7721 2.00000 119 -6.7323 2.00000 120 -6.7018 2.00000 121 -6.6526 2.00000 122 -6.5633 2.00000 123 -6.3390 2.00000 124 -6.2680 2.00000 125 -6.1494 2.00000 126 -6.0961 2.00000 127 -6.0624 2.00000 128 -6.0396 2.00000 129 -5.9007 2.00000 130 -5.8965 2.00000 131 -5.8390 2.00000 132 -5.8072 2.00000 133 -5.5908 2.00000 134 -5.4863 2.00000 135 -5.2111 2.00000 136 -5.1969 2.00000 137 -4.9307 2.00000 138 -4.8973 2.00000 139 -4.7897 2.00000 140 -4.7489 2.00000 141 -4.4483 2.00000 142 -4.4379 2.00000 143 -4.2992 2.00000 144 -4.2978 2.00000 145 -4.2097 2.00000 146 -4.1724 2.00000 147 -3.9214 2.00000 148 -3.9054 2.00000 149 -3.8302 2.00000 150 -3.8022 2.00000 151 -3.7497 2.00000 152 -3.7359 2.00000 153 -3.3096 2.00000 154 -3.2813 2.00000 155 -2.4525 2.00000 156 -2.4086 2.00000 157 -2.1864 2.00000 158 -2.1534 2.00000 159 -1.9901 1.89982 160 -1.9757 1.78353 161 -1.5206 0.00000 162 -1.4741 0.00000 163 -0.4971 0.00000 164 -0.3614 0.00000 165 0.4795 0.00000 166 0.5877 0.00000 167 1.1137 0.00000 168 1.1799 0.00000 169 1.5739 0.00000 170 1.6620 0.00000 171 1.7273 0.00000 172 1.7805 0.00000 173 2.2957 0.00000 174 2.3368 0.00000 175 2.5047 0.00000 176 2.5258 0.00000 177 2.7126 0.00000 178 2.7135 0.00000 179 2.8193 0.00000 180 2.8401 0.00000 181 3.0570 0.00000 182 3.0588 0.00000 183 3.1996 0.00000 184 3.2500 0.00000 185 3.3373 0.00000 186 3.4164 0.00000 187 3.4822 0.00000 188 3.5299 0.00000 189 3.6163 0.00000 190 3.6665 0.00000 191 3.7285 0.00000 192 3.9226 0.00000 193 3.9570 0.00000 194 3.9652 0.00000 195 4.1367 0.00000 196 4.1545 0.00000 197 4.2524 0.00000 198 4.3020 0.00000 199 4.4134 0.00000 200 4.5075 0.00000 201 4.5352 0.00000 202 4.6151 0.00000 203 4.6532 0.00000 204 4.7691 0.00000 205 4.8115 0.00000 206 4.8857 0.00000 207 4.9303 0.00000 208 4.9737 0.00000 209 5.0511 0.00000 210 5.1145 0.00000 211 5.1850 0.00000 212 5.2255 0.00000 213 5.2907 0.00000 214 5.3212 0.00000 215 5.3459 0.00000 216 5.5021 0.00000 217 5.5865 0.00000 218 5.6059 0.00000 219 5.6186 0.00000 220 5.7209 0.00000 221 5.7345 0.00000 222 5.7787 0.00000 223 5.8744 0.00000 224 5.8971 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.679 -0.000 0.003 -0.002 -0.000 0.007 -0.004 9.679 30.945 -0.000 0.013 -0.008 0.000 0.028 -0.016 -0.000 -0.000 6.918 0.001 -0.001 10.350 0.002 -0.001 0.003 0.013 0.001 6.919 0.001 0.002 10.352 0.002 -0.002 -0.008 -0.001 0.001 6.918 -0.001 0.002 10.349 -0.000 0.000 10.350 0.002 -0.001 14.566 0.003 -0.002 0.007 0.028 0.002 10.352 0.002 0.003 14.568 0.003 -0.004 -0.016 -0.001 0.002 10.349 -0.002 0.003 14.564 -0.001 -0.002 -0.005 0.000 0.001 -0.006 0.000 0.001 0.001 0.002 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.011 0.002 0.001 0.003 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.041 -0.007 -0.039 0.020 0.000 0.005 -0.003 0.006 0.002 -0.009 -0.015 0.013 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.007 -0.000 0.098 -0.000 0.003 -0.010 0.000 -0.000 0.004 0.000 0.003 -0.002 -0.007 -0.039 0.001 -0.000 0.098 -0.009 0.000 -0.011 0.001 -0.003 0.002 0.000 0.013 -0.010 0.020 -0.001 0.003 -0.009 0.112 -0.000 0.001 -0.012 -0.008 -0.002 0.006 -0.019 -0.000 0.000 0.000 -0.010 0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 0.004 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.008 0.003 0.009 0.013 0.002 -0.000 0.000 0.002 -0.002 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 0.000 0.006 -0.000 0.000 -0.001 0.003 0.002 0.017 -0.013 0.009 -0.015 0.001 -0.002 0.013 -0.019 0.000 -0.002 0.002 0.009 0.004 -0.013 0.040 -0.005 0.013 -0.001 -0.007 -0.010 -0.000 0.001 0.001 -0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289654 Edisp (eV): -5.08942 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77912.34272 77814.74734-84408.61156 -116.56231 655.78511 62.58695 Hartree 82629.93496 82844.23120-76887.59789 -96.40286 331.08570 105.13199 E(xc) -1468.22456 -1470.21496 -1472.01600 -0.41153 1.71916 -0.19231 Local ************************156958.92155 216.57553 -909.64582 -193.31274 n-local -844.68696 -841.01437 -848.38163 0.67241 2.69047 0.03083 augment 203.27848 213.84385 218.20084 -0.29806 -4.98165 1.79051 Kinetic 6013.99747 6155.60315 6228.60512 -4.07544 -73.44922 25.43873 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52513 -6.71382 -5.90749 -0.01873 0.20872 0.00564 ------------------------------------------------------------------------------------- Total -1.89154 -2.87990 -4.04841 -0.52098 3.41248 1.47958 in kB -1.63278 -2.48594 -3.49459 -0.44971 2.94566 1.27718 external pressure = -2.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.781E+01 -.203E+01 0.140E+03 -.697E+01 0.194E+01 -.142E+03 -.734E+00 0.216E+00 0.135E+01 -.861E-03 0.481E-02 0.367E-02 0.780E+01 -.202E+01 0.140E+03 -.697E+01 0.194E+01 -.142E+03 -.734E+00 0.216E+00 0.135E+01 0.725E-03 -.488E-02 0.160E-02 0.163E+00 0.547E+00 -.278E+03 -.641E+00 -.303E+00 0.276E+03 0.551E+00 -.127E+00 0.143E+01 -.402E-04 0.432E-03 -.159E-02 0.162E+00 0.548E+00 -.278E+03 -.641E+00 -.303E+00 0.276E+03 0.551E+00 -.127E+00 0.143E+01 -.247E-04 0.234E-03 -.170E-02 0.250E+01 -.111E+02 -.279E+03 -.317E+01 0.134E+02 0.274E+03 0.786E+00 -.294E+01 0.428E+01 -.110E-04 0.866E-03 -.146E-01 0.472E+01 0.120E+02 0.988E+03 -.609E+01 -.139E+02 -.994E+03 0.112E+01 0.206E+01 0.638E+01 -.455E-03 0.518E-02 -.249E-01 0.250E+01 -.111E+02 -.279E+03 -.317E+01 0.134E+02 0.274E+03 0.786E+00 -.294E+01 0.428E+01 -.358E-03 -.526E-03 -.169E-01 0.471E+01 0.120E+02 0.987E+03 -.609E+01 -.139E+02 -.994E+03 0.112E+01 0.206E+01 0.638E+01 0.166E-02 -.365E-02 0.371E-01 -.183E+03 0.104E+03 -.260E+03 0.217E+03 -.124E+03 0.257E+03 -.340E+02 0.197E+02 0.319E+01 0.235E-04 -.276E-03 -.160E-01 0.202E+03 -.172E+03 0.109E+04 -.232E+03 0.203E+03 -.111E+04 0.299E+02 -.311E+02 0.137E+02 -.213E-01 0.357E-01 0.121E-01 -.183E+03 0.104E+03 -.260E+03 0.217E+03 -.124E+03 0.257E+03 -.340E+02 0.197E+02 0.319E+01 -.156E-03 -.454E-03 -.135E-01 0.202E+03 -.172E+03 0.109E+04 -.232E+03 0.203E+03 -.111E+04 0.299E+02 -.311E+02 0.137E+02 0.186E-01 -.294E-01 0.658E-02 0.519E+01 -.983E+02 -.803E+03 -.667E+01 0.113E+03 0.838E+03 0.144E+01 -.144E+02 -.350E+02 0.127E-03 0.120E-02 -.114E-01 0.224E+01 0.209E+03 0.128E+04 -.279E+01 -.245E+03 -.132E+04 0.592E+00 0.363E+02 0.398E+02 0.167E-02 0.322E-01 0.185E-01 0.519E+01 -.983E+02 -.803E+03 -.667E+01 0.113E+03 0.838E+03 0.144E+01 -.144E+02 -.350E+02 0.216E-04 0.162E-03 -.121E-01 0.224E+01 0.209E+03 0.128E+04 -.279E+01 -.245E+03 -.132E+04 0.592E+00 0.363E+02 0.398E+02 0.202E-02 -.353E-01 -.151E-01 -.752E+01 -.173E+03 0.132E+03 0.862E+01 0.206E+03 -.171E+03 -.101E+01 -.326E+02 0.382E+02 0.821E-03 0.512E-02 -.117E-01 0.580E+02 0.122E+03 0.526E+03 -.651E+02 -.138E+03 -.497E+03 0.727E+01 0.153E+02 -.294E+02 0.645E-02 0.218E-01 -.201E-01 -.752E+01 -.173E+03 0.132E+03 0.862E+01 0.206E+03 -.171E+03 -.101E+01 -.326E+02 0.382E+02 -.617E-04 -.189E-03 -.135E-01 0.580E+02 0.122E+03 0.526E+03 -.651E+02 -.138E+03 -.497E+03 0.727E+01 0.153E+02 -.294E+02 -.625E-02 -.236E-01 0.475E-01 0.180E+03 0.127E+03 -.241E+03 -.212E+03 -.153E+03 0.236E+03 0.323E+02 0.261E+02 0.515E+01 -.603E-04 -.206E-02 -.122E-01 -.256E+03 -.825E+02 0.101E+04 0.293E+03 0.993E+02 -.101E+04 -.369E+02 -.168E+02 0.407E+01 -.241E-01 -.161E-01 0.179E-02 0.180E+03 0.127E+03 -.241E+03 -.212E+03 -.153E+03 0.236E+03 0.323E+02 0.261E+02 0.515E+01 -.576E-03 -.170E-02 -.154E-01 -.256E+03 -.825E+02 0.101E+04 0.293E+03 0.993E+02 -.101E+04 -.369E+02 -.168E+02 0.407E+01 0.277E-01 0.164E-01 0.203E-01 -.208E+02 -.250E+02 0.224E+03 0.434E+01 0.296E+02 -.260E+03 0.166E+02 -.477E+01 0.363E+02 0.243E-02 0.573E-02 -.291E-02 0.340E+02 0.314E+02 0.567E+03 -.293E+02 -.436E+02 -.539E+03 -.485E+01 0.124E+02 -.278E+02 -.123E-01 0.227E-01 0.166E-01 -.208E+02 -.250E+02 0.224E+03 0.434E+01 0.296E+02 -.260E+03 0.166E+02 -.477E+01 0.363E+02 -.700E-03 -.547E-02 0.195E-02 0.340E+02 0.314E+02 0.567E+03 -.293E+02 -.436E+02 -.539E+03 -.485E+01 0.124E+02 -.278E+02 0.122E-01 -.228E-01 0.368E-02 -.317E+02 0.462E+02 0.640E+02 0.684E+02 -.660E+02 -.629E+02 -.368E+02 0.199E+02 -.121E+01 0.175E-03 -.373E-02 -.564E-02 0.441E+02 -.634E+02 0.782E+03 -.710E+02 0.762E+02 -.777E+03 0.269E+02 -.128E+02 -.540E+01 -.936E-02 -.342E-01 0.129E-01 -.317E+02 0.462E+02 0.640E+02 0.684E+02 -.660E+02 -.629E+02 -.368E+02 0.199E+02 -.121E+01 -.212E-02 0.531E-02 -.583E-02 0.441E+02 -.635E+02 0.782E+03 -.710E+02 0.762E+02 -.777E+03 0.269E+02 -.128E+02 -.540E+01 0.110E-01 0.318E-01 0.124E-01 0.428E+02 -.146E+02 0.204E+03 -.603E+02 0.319E+02 -.175E+03 0.176E+02 -.173E+02 -.284E+02 0.339E-03 0.351E-02 0.181E-01 -.363E+02 -.436E+01 0.501E+03 0.214E+02 -.119E+02 -.477E+03 0.148E+02 0.164E+02 -.246E+02 -.765E-02 0.523E-02 -.378E-02 0.428E+02 -.146E+02 0.204E+03 -.603E+02 0.319E+02 -.175E+03 0.176E+02 -.173E+02 -.284E+02 -.377E-03 -.370E-02 -.935E-02 -.363E+02 -.435E+01 0.501E+03 0.214E+02 -.119E+02 -.477E+03 0.148E+02 0.164E+02 -.246E+02 0.804E-02 -.354E-02 0.221E-01 0.773E+01 0.672E+01 -.753E+03 -.220E+02 -.496E+01 0.779E+03 0.142E+02 -.140E+01 -.261E+02 -.302E-03 -.707E-05 -.101E-01 -.262E+02 -.508E+01 -.108E+04 0.101E+02 0.366E+02 0.110E+04 0.160E+02 -.317E+02 -.227E+02 -.527E-03 -.301E-03 0.333E-02 0.773E+01 0.672E+01 -.753E+03 -.220E+02 -.496E+01 0.779E+03 0.142E+02 -.140E+01 -.261E+02 -.375E-03 -.890E-03 -.989E-02 -.262E+02 -.508E+01 -.108E+04 0.101E+02 0.366E+02 0.110E+04 0.160E+02 -.317E+02 -.227E+02 -.541E-03 -.438E-03 0.306E-02 0.735E+01 -.183E+02 -.789E+03 0.655E+01 0.214E+02 0.819E+03 -.137E+02 -.323E+01 -.295E+02 -.498E-03 -.634E-03 -.969E-02 -.207E+02 0.417E+01 -.102E+04 0.547E+02 0.831E+01 0.103E+04 -.341E+02 -.125E+02 -.293E+01 0.236E-03 0.431E-03 0.995E-04 0.735E+01 -.183E+02 -.789E+03 0.655E+01 0.214E+02 0.819E+03 -.137E+02 -.323E+01 -.295E+02 -.575E-03 0.218E-03 -.100E-01 -.207E+02 0.417E+01 -.102E+04 0.547E+02 0.831E+01 0.103E+04 -.341E+02 -.125E+02 -.293E+01 0.206E-03 0.499E-03 0.473E-03 0.178E+02 -.616E+02 -.106E+04 -.195E+02 0.843E+02 0.103E+04 0.173E+01 -.228E+02 0.360E+02 -.720E-03 0.745E-03 0.883E-02 -.333E+01 0.529E+01 -.478E+03 0.545E+01 0.796E+00 0.506E+03 -.203E+01 -.614E+01 -.284E+02 0.313E-03 -.175E-03 -.146E-01 0.178E+02 -.616E+02 -.106E+04 -.195E+02 0.843E+02 0.103E+04 0.173E+01 -.228E+02 0.360E+02 -.728E-03 0.939E-03 0.879E-02 -.333E+01 0.529E+01 -.478E+03 0.545E+01 0.796E+00 0.506E+03 -.203E+01 -.614E+01 -.284E+02 0.167E-03 0.612E-03 -.127E-01 0.131E+01 -.365E+02 -.403E+02 -.282E+01 0.412E+02 0.468E+02 0.148E+01 -.472E+01 -.655E+01 0.172E-03 0.293E-03 -.179E-02 0.138E+01 0.149E+02 0.175E+03 0.743E+00 -.178E+02 -.181E+03 -.214E+01 0.284E+01 0.531E+01 -.459E-02 0.576E-02 0.499E-02 0.131E+01 -.365E+02 -.403E+02 -.282E+01 0.412E+02 0.468E+02 0.148E+01 -.472E+01 -.655E+01 -.521E-04 -.523E-03 -.955E-03 0.136E+01 0.149E+02 0.175E+03 0.743E+00 -.178E+02 -.181E+03 -.214E+01 0.284E+01 0.531E+01 0.486E-02 -.579E-02 -.167E-02 -.561E+02 0.329E+02 0.165E+02 0.624E+02 -.379E+02 -.148E+02 -.632E+01 0.500E+01 -.167E+01 0.377E-03 0.954E-03 -.461E-03 0.365E+02 -.243E+02 0.124E+03 -.412E+02 0.290E+02 -.126E+03 0.468E+01 -.495E+01 0.176E+01 -.126E-02 0.465E-02 -.105E-03 -.561E+02 0.330E+02 0.165E+02 0.624E+02 -.379E+02 -.148E+02 -.632E+01 0.500E+01 -.167E+01 -.197E-03 -.958E-03 -.601E-04 0.365E+02 -.242E+02 0.124E+03 -.412E+02 0.290E+02 -.126E+03 0.468E+01 -.495E+01 0.176E+01 0.164E-02 -.502E-02 0.386E-02 0.611E+02 0.276E+02 0.395E+02 -.685E+02 -.309E+02 -.413E+02 0.736E+01 0.333E+01 0.178E+01 0.475E-04 -.701E-03 -.482E-03 -.372E+02 -.234E+02 0.122E+03 0.433E+02 0.269E+02 -.121E+03 -.618E+01 -.360E+01 -.320E+00 -.278E-02 -.497E-02 0.431E-02 0.611E+02 0.276E+02 0.395E+02 -.685E+02 -.309E+02 -.413E+02 0.736E+01 0.333E+01 0.178E+01 -.312E-03 0.101E-02 -.426E-03 -.373E+02 -.234E+02 0.122E+03 0.433E+02 0.269E+02 -.121E+03 -.618E+01 -.360E+01 -.320E+00 0.315E-02 0.493E-02 -.106E-03 0.183E+02 -.562E+02 -.115E+02 -.197E+02 0.637E+02 0.141E+02 0.140E+01 -.757E+01 -.251E+01 0.491E-04 -.694E-03 -.882E-03 -.159E+02 0.290E+02 0.179E+03 0.170E+02 -.351E+02 -.183E+03 -.103E+01 0.625E+01 0.379E+01 -.255E-02 -.860E-02 0.844E-03 0.183E+02 -.562E+02 -.115E+02 -.197E+02 0.637E+02 0.141E+02 0.140E+01 -.757E+01 -.251E+01 -.249E-03 0.331E-03 -.165E-02 -.159E+02 0.289E+02 0.179E+03 0.170E+02 -.351E+02 -.183E+03 -.103E+01 0.625E+01 0.379E+01 0.273E-02 0.734E-02 0.274E-02 -.652E+02 -.152E+01 0.673E+02 0.726E+02 0.929E+00 -.693E+02 -.745E+01 0.550E+00 0.208E+01 0.505E-03 0.711E-03 0.370E-02 -.957E+00 -.322E+01 0.164E+03 -.199E+01 0.383E+01 -.170E+03 0.293E+01 -.644E+00 0.526E+01 -.401E-02 0.977E-03 -.259E-02 -.652E+02 -.152E+01 0.673E+02 0.726E+02 0.929E+00 -.693E+02 -.745E+01 0.550E+00 0.208E+01 -.727E-03 -.635E-03 -.140E-02 -.966E+00 -.322E+01 0.164E+03 -.199E+01 0.383E+01 -.170E+03 0.293E+01 -.644E+00 0.526E+01 0.367E-02 -.738E-03 0.594E-02 0.327E+02 0.409E+02 0.825E+02 -.357E+02 -.460E+02 -.869E+02 0.291E+01 0.498E+01 0.410E+01 -.144E-03 -.130E-05 0.533E-02 -.601E+02 -.403E+02 0.100E+03 0.667E+02 0.445E+02 -.101E+03 -.673E+01 -.425E+01 0.712E+00 -.498E-04 -.135E-03 0.181E-03 0.327E+02 0.409E+02 0.826E+02 -.357E+02 -.460E+02 -.869E+02 0.291E+01 0.498E+01 0.410E+01 0.366E-03 0.573E-03 -.184E-02 -.601E+02 -.403E+02 0.100E+03 0.667E+02 0.445E+02 -.101E+03 -.673E+01 -.425E+01 0.712E+00 0.366E-03 0.556E-03 0.337E-02 0.645E+01 -.151E+02 -.536E+02 -.764E+01 0.187E+02 0.492E+02 0.117E+01 -.372E+01 0.460E+01 -.137E-03 0.104E-03 -.232E-02 0.247E+02 0.774E+02 -.175E+03 -.272E+02 -.847E+02 0.174E+03 0.269E+01 0.758E+01 0.212E+00 -.609E-05 -.559E-03 0.743E-03 0.645E+01 -.151E+02 -.536E+02 -.764E+01 0.187E+02 0.492E+02 0.117E+01 -.372E+01 0.460E+01 -.151E-03 -.794E-04 -.216E-02 0.247E+02 0.774E+02 -.175E+03 -.272E+02 -.847E+02 0.174E+03 0.269E+01 0.758E+01 0.212E+00 -.762E-05 -.552E-03 0.692E-03 -.423E+02 0.188E+02 -.930E+02 0.479E+02 -.228E+02 0.910E+02 -.552E+01 0.387E+01 0.206E+01 0.578E-04 0.908E-04 -.185E-02 -.691E+02 0.647E+00 -.136E+03 0.760E+02 -.592E+00 0.131E+03 -.699E+01 -.501E-01 0.408E+01 0.279E-03 -.471E-04 -.217E-03 -.423E+02 0.188E+02 -.930E+02 0.479E+02 -.228E+02 0.910E+02 -.552E+01 0.387E+01 0.206E+01 0.357E-04 -.968E-04 -.185E-02 -.691E+02 0.647E+00 -.136E+03 0.760E+02 -.592E+00 0.131E+03 -.699E+01 -.501E-01 0.408E+01 0.272E-03 -.723E-04 -.278E-03 0.425E+02 0.196E+02 -.108E+03 -.484E+02 -.237E+02 0.107E+03 0.574E+01 0.409E+01 0.164E+01 -.100E-04 0.583E-04 -.182E-02 0.696E+02 -.177E+02 -.218E+03 -.765E+02 0.192E+02 0.222E+03 0.699E+01 -.157E+01 -.408E+01 -.394E-03 0.146E-03 0.115E-02 0.425E+02 0.196E+02 -.108E+03 -.484E+02 -.237E+02 0.107E+03 0.574E+01 0.409E+01 0.164E+01 -.175E-04 0.230E-03 -.183E-02 0.696E+02 -.177E+02 -.218E+03 -.765E+02 0.192E+02 0.222E+03 0.699E+01 -.157E+01 -.408E+01 -.396E-03 0.156E-03 0.119E-02 -.927E+00 -.270E+02 -.519E+02 0.211E+01 0.317E+02 0.462E+02 -.104E+01 -.454E+01 0.571E+01 0.456E-04 0.142E-04 -.230E-02 0.277E+01 0.472E+02 -.122E+03 -.421E+01 -.530E+02 0.118E+03 0.133E+01 0.573E+01 0.417E+01 -.433E-04 -.319E-03 -.866E-03 -.927E+00 -.270E+02 -.519E+02 0.211E+01 0.317E+02 0.462E+02 -.104E+01 -.454E+01 0.571E+01 0.189E-04 0.201E-03 -.248E-02 0.277E+01 0.472E+02 -.122E+03 -.421E+01 -.530E+02 0.118E+03 0.133E+01 0.573E+01 0.417E+01 -.516E-04 -.348E-03 -.780E-03 0.674E+02 0.132E+02 -.231E+03 -.736E+02 -.147E+02 0.236E+03 0.632E+01 0.162E+01 -.490E+01 -.279E-03 0.147E-04 0.233E-02 0.385E+02 0.654E+01 -.127E+02 -.452E+02 -.743E+01 0.823E+01 0.657E+01 0.910E+00 0.443E+01 -.176E-03 -.266E-04 -.269E-02 0.674E+02 0.132E+02 -.231E+03 -.736E+02 -.147E+02 0.236E+03 0.632E+01 0.162E+01 -.490E+01 -.283E-03 0.318E-04 0.233E-02 0.385E+02 0.654E+01 -.127E+02 -.452E+02 -.743E+01 0.823E+01 0.657E+01 0.910E+00 0.443E+01 -.239E-03 0.131E-03 -.227E-02 -.680E+02 0.144E+02 -.224E+03 0.747E+02 -.168E+02 0.228E+03 -.688E+01 0.233E+01 -.376E+01 0.123E-03 0.174E-03 0.227E-02 -.311E+02 0.121E+02 -.147E+02 0.371E+02 -.138E+02 0.107E+02 -.600E+01 0.170E+01 0.420E+01 0.306E-03 -.105E-03 -.216E-02 -.680E+02 0.144E+02 -.224E+03 0.747E+02 -.168E+02 0.228E+03 -.688E+01 0.233E+01 -.376E+01 0.123E-03 0.155E-03 0.227E-02 -.311E+02 0.121E+02 -.147E+02 0.371E+02 -.138E+02 0.107E+02 -.600E+01 0.170E+01 0.420E+01 0.302E-03 -.235E-03 -.264E-02 ----------------------------------------------------------------------------------------------- -.264E+02 0.944E+02 0.791E+02 -.114E-11 0.101E-11 -.158E-11 0.264E+02 -.944E+02 -.790E+02 0.430E-02 0.595E-02 -.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11729 -0.12054 15.17274 0.112687 0.130185 -0.174222 3.48795 4.82976 15.17274 0.112687 0.130185 -0.174222 6.76624 9.12908 21.17548 0.068072 0.101959 -0.275908 3.16100 4.17878 21.17548 0.068072 0.101959 -0.275908 3.15972 8.06695 18.71510 0.131606 -0.622719 0.076632 3.88051 1.77444 12.52035 -0.255015 0.136854 0.136580 6.76496 3.11665 18.71510 0.131606 -0.622719 0.076632 0.27527 6.72474 12.52035 -0.255015 0.136854 0.136580 0.81844 2.28212 18.73517 -0.285117 0.142090 -0.095740 6.46972 7.79265 12.33692 0.206041 -0.173117 0.040009 4.42367 7.23241 18.73517 -0.285117 0.142090 -0.095740 2.86448 2.84236 12.33692 0.206041 -0.173117 0.040009 3.08570 8.77197 20.05715 -0.025562 0.191177 0.513969 3.86682 0.78569 11.47185 0.046059 -0.160654 -0.094487 6.69094 3.82168 20.05715 -0.025562 0.191177 0.513969 0.26158 5.73598 11.47185 0.046059 -0.160654 -0.094487 3.18717 9.01872 17.63117 0.085033 0.134566 -0.184219 3.58297 1.08380 13.89612 0.158294 0.034846 -0.035683 6.79241 4.06843 17.63117 0.085033 0.134566 -0.184219 -0.02227 6.03410 13.89612 0.158294 0.034846 -0.035683 1.98977 7.13374 18.66516 0.149862 0.107404 -0.170366 5.24064 2.41369 12.68788 -0.032500 -0.037452 0.003994 5.59500 2.18345 18.66516 0.149862 0.107404 -0.170366 1.63540 7.36398 12.68788 -0.032500 -0.037452 0.003994 1.39053 0.81544 16.35897 0.138369 -0.105893 0.014139 5.37358 8.98168 14.31562 -0.087593 0.286677 0.106906 4.99576 5.76574 16.35897 0.138369 -0.105893 0.014139 1.76835 4.03139 14.31562 -0.087593 0.286677 0.106906 2.29415 4.89241 16.99829 -0.077607 0.080204 -0.100674 4.82914 4.83005 13.69079 0.038103 -0.030391 0.148105 5.89939 -0.05788 16.99829 -0.077607 0.080204 -0.100674 1.22391 9.78035 13.69079 0.038103 -0.030391 0.148105 0.59615 7.85392 15.74093 0.154941 0.042967 0.128795 6.70282 1.93020 14.73642 -0.096845 0.178345 -0.125124 4.20138 2.90363 15.74093 0.154941 0.042967 0.128795 3.09759 6.88050 14.73642 -0.096845 0.178345 -0.125124 1.09185 0.49645 20.54442 -0.057799 0.342610 -0.083876 1.14922 8.05733 22.41701 -0.041684 -0.219046 -0.431973 4.69709 5.44675 20.54442 -0.057799 0.342610 -0.083876 4.75446 3.10703 22.41701 -0.041684 -0.219046 -0.431973 1.55468 5.35606 20.61539 0.178394 -0.111026 0.210053 1.96585 2.64514 21.99479 -0.051513 -0.015969 0.073780 5.15992 0.40577 20.61539 0.178394 -0.111026 0.210053 5.57109 7.59544 21.99479 -0.051513 -0.015969 0.073780 3.12992 5.29194 23.03075 0.028975 -0.044758 0.109982 3.27465 3.07103 19.49930 0.091826 -0.048411 0.062552 6.73516 0.34164 23.03075 0.028975 -0.044758 0.109982 6.87988 8.02133 19.49930 0.091826 -0.048411 0.062552 1.22824 1.36059 17.15250 -0.055672 -0.005296 -0.002020 5.72229 8.53483 13.46114 -0.017946 -0.111828 -0.043958 4.83348 6.31089 17.15250 -0.055672 -0.005296 -0.002020 2.11705 3.58453 13.46114 -0.017946 -0.111828 -0.043958 2.14182 0.22909 16.58226 -0.118392 0.056028 0.023727 4.71049 9.69738 14.04957 0.056408 -0.155547 0.038227 5.74705 5.17939 16.58226 -0.118392 0.056028 0.023727 1.10525 4.74708 14.04957 0.056408 -0.155547 0.038227 1.41302 4.51927 16.79241 0.034330 -0.026050 -0.044491 5.70427 5.32019 13.73582 -0.114873 -0.080048 -0.035541 5.01825 9.46956 16.79241 0.034330 -0.026050 -0.044491 2.09904 0.36990 13.73582 -0.114873 -0.080048 -0.035541 2.10424 5.80796 17.29986 0.009088 -0.079212 -0.003639 4.98429 3.97884 13.19232 0.076571 0.135348 -0.144546 5.70948 0.85767 17.29986 0.009088 -0.079212 -0.003639 1.37906 8.92914 13.19232 0.076571 0.135348 -0.144546 1.54750 7.78115 15.46620 -0.122042 -0.006893 0.141836 6.19990 2.05488 13.83772 -0.030653 -0.051327 0.154831 5.15274 2.83085 15.46620 -0.122042 -0.006893 0.141836 2.59466 7.00517 13.83772 -0.030653 -0.051327 0.154831 0.19761 7.14526 15.14286 -0.103177 -0.097855 -0.206812 0.32146 2.45630 14.63822 -0.105916 -0.082440 -0.002495 3.80285 2.19497 15.14286 -0.103177 -0.097855 -0.206812 3.92670 7.40659 14.63822 -0.105916 -0.082440 -0.002495 0.90015 1.13735 19.75295 -0.026328 -0.135320 0.211558 0.83661 7.12361 22.38129 0.156074 0.238298 -0.029500 4.50539 6.08764 19.75295 -0.026328 -0.135320 0.211558 4.44185 2.17332 22.38129 0.156074 0.238298 -0.029500 1.87729 9.84361 20.24188 0.059448 -0.155230 0.067379 1.99787 8.04293 21.91900 -0.097673 0.016432 -0.128555 5.48252 4.89332 20.24188 0.059448 -0.155230 0.067379 5.60311 3.09263 21.91900 -0.097673 0.016432 -0.128555 0.76350 4.79150 20.37326 -0.136973 -0.076733 -0.028054 1.13292 2.82465 22.46951 0.057217 -0.020214 -0.029828 4.36873 -0.15880 20.37326 -0.136973 -0.076733 -0.028054 4.73815 7.77494 22.46951 0.057217 -0.020214 -0.029828 1.69082 5.96570 19.83428 0.160618 0.162101 0.028356 1.75667 1.84739 21.41699 -0.085508 -0.000640 0.033529 5.29606 1.01540 19.83428 0.160618 0.162101 0.028356 5.36191 6.79769 21.41699 -0.085508 -0.000640 0.033529 2.38566 5.08224 23.63152 0.111300 0.090232 -0.002780 2.46702 2.95466 18.94680 -0.120427 0.034293 -0.010577 5.99089 0.13195 23.63152 0.111300 0.090232 -0.002780 6.07225 7.90495 18.94680 -0.120427 0.034293 -0.010577 0.33499 0.05387 23.50378 -0.135971 -0.027033 0.009164 0.46397 7.79640 18.94059 -0.026532 0.038483 0.150966 3.94022 5.00417 23.50378 -0.135971 -0.027033 0.009164 4.06921 2.84611 18.94059 -0.026532 0.038483 0.150966 ----------------------------------------------------------------------------------- total drift: -0.003121 0.000826 0.004495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5844126191 eV energy without entropy= -503.5616599295 energy(sigma->0) = -503.57303627 d Force = 0.4519410E-01[-0.275E-02, 0.931E-01] d Energy = 0.4561445E-01-0.420E-03 d Force =-0.9619132E+01[-0.880E+01,-0.104E+02] d Ewald =-0.9617443E+01-0.169E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1794197E-01 (-0.1697422E+01) number of electron 320.0000020 magnetization augmentation part 24.2613599 magnetization free energy = -0.498512940415E+03 energy without entropy= -0.498491207015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3318944E-01 (-0.3704395E-01) number of electron 320.0000020 magnetization augmentation part 24.2576559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9487 0.9487 free energy = -0.498546129858E+03 energy without entropy= -0.498523277130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1092428E-02 (-0.1393126E-02) number of electron 320.0000020 magnetization augmentation part 24.2614169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 0.8922 0.6944 free energy = -0.498545037429E+03 energy without entropy= -0.498524324799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8441150E-02 (-0.1164519E-01) number of electron 320.0000020 magnetization augmentation part 24.2564895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 1.6578 1.0422 0.1717 free energy = -0.498553478579E+03 energy without entropy= -0.498532788350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9339171E-02 (-0.7065676E-03) number of electron 320.0000020 magnetization augmentation part 24.2617753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 2.1729 0.9807 0.9807 0.1873 free energy = -0.498544139409E+03 energy without entropy= -0.498523495824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3415680E-04 (-0.1927502E-02) number of electron 320.0000020 magnetization augmentation part 24.2565813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 2.3683 1.0006 1.0006 0.4135 0.1925 free energy = -0.498544105252E+03 energy without entropy= -0.498521650339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5585087E-03 (-0.1856784E-03) number of electron 320.0000020 magnetization augmentation part 24.2605836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 2.3978 1.1231 1.1231 0.1916 0.6651 0.5341 free energy = -0.498543546743E+03 energy without entropy= -0.498522018916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4791646E-04 (-0.4899049E-04) number of electron 320.0000020 magnetization augmentation part 24.2604737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 2.6253 1.5462 1.1561 0.8283 0.8283 0.1916 0.4907 free energy = -0.498543498827E+03 energy without entropy= -0.498521848188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4022553E-05 (-0.1144945E-04) number of electron 320.0000020 magnetization augmentation part 24.2600530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.7086 1.8040 1.0948 1.0147 1.0147 0.1916 0.6489 0.5359 free energy = -0.498543502849E+03 energy without entropy= -0.498521658204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2699926E-06 (-0.2636624E-05) number of electron 320.0000020 magnetization augmentation part 24.2600530 magnetization free energy = -0.498543502579E+03 energy without entropy= -0.498521723550E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5135 2 -41.5135 3 -44.7903 4 -44.7903 5 -99.8604 6 -96.0599 7 -99.8603 8 -96.0602 9 -79.6458 10 -75.7882 11 -79.6458 12 -75.7883 13 -79.7354 14 -75.4276 15 -79.7354 16 -75.4275 17 -79.2131 18 -76.1692 19 -79.2131 20 -76.1692 21 -79.5744 22 -76.0305 23 -79.5744 24 -76.0305 25 -78.3968 26 -77.0136 27 -78.3968 28 -77.0135 29 -78.7527 30 -76.3529 31 -78.7527 32 -76.3529 33 -77.4536 34 -77.4158 35 -77.4536 36 -77.4158 37 -80.4645 38 -81.3607 39 -80.4645 40 -81.3606 41 -80.1897 42 -81.1799 43 -80.1897 44 -81.1799 45 -81.8507 46 -79.9155 47 -81.8507 48 -79.9156 49 -42.3190 50 -39.6178 51 -42.3191 52 -39.6179 53 -42.1696 54 -40.1422 55 -42.1696 56 -40.1422 57 -42.4646 58 -39.6120 59 -42.4646 60 -39.6120 61 -42.4475 62 -39.5962 63 -42.4475 64 -39.5959 65 -41.0893 66 -39.8629 67 -41.0892 68 -39.8628 69 -40.3631 70 -41.0660 71 -40.3630 72 -41.0662 73 -43.1765 74 -44.9746 75 -43.1765 76 -44.9746 77 -43.5129 78 -44.8650 79 -43.5129 80 -44.8649 81 -43.3625 82 -45.2034 83 -43.3625 84 -45.2034 85 -43.3356 86 -44.0765 87 -43.3356 88 -44.0765 89 -45.6344 90 -43.3190 91 -45.6344 92 -43.3190 93 -45.4527 94 -43.1099 95 -45.4527 96 -43.1099 E-fermi : -1.9169 XC(G=0): -4.3698 alpha+bet : -3.1374 Fermi energy: -1.9168586629 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3038 2.00000 2 -28.2873 2.00000 3 -26.5248 2.00000 4 -26.5075 2.00000 5 -25.9800 2.00000 6 -25.9787 2.00000 7 -25.8166 2.00000 8 -25.7992 2.00000 9 -25.1006 2.00000 10 -24.9932 2.00000 11 -24.8510 2.00000 12 -24.8279 2.00000 13 -24.5560 2.00000 14 -24.5411 2.00000 15 -24.4899 2.00000 16 -24.4723 2.00000 17 -24.1883 2.00000 18 -24.1294 2.00000 19 -24.0678 2.00000 20 -24.0462 2.00000 21 -23.9983 2.00000 22 -23.8510 2.00000 23 -23.4665 2.00000 24 -23.4372 2.00000 25 -23.1387 2.00000 26 -23.1226 2.00000 27 -22.1967 2.00000 28 -22.1819 2.00000 29 -21.8594 2.00000 30 -21.8570 2.00000 31 -21.5636 2.00000 32 -21.4828 2.00000 33 -21.0896 2.00000 34 -20.9730 2.00000 35 -20.3638 2.00000 36 -20.3492 2.00000 37 -20.3212 2.00000 38 -20.2852 2.00000 39 -20.1906 2.00000 40 -20.0653 2.00000 41 -14.6299 2.00000 42 -14.3287 2.00000 43 -14.2990 2.00000 44 -14.1506 2.00000 45 -13.7875 2.00000 46 -13.7179 2.00000 47 -13.5675 2.00000 48 -13.4986 2.00000 49 -13.2992 2.00000 50 -13.0829 2.00000 51 -13.0371 2.00000 52 -12.6965 2.00000 53 -12.5036 2.00000 54 -12.3566 2.00000 55 -11.8630 2.00000 56 -11.7645 2.00000 57 -11.6710 2.00000 58 -11.5028 2.00000 59 -11.3751 2.00000 60 -11.3528 2.00000 61 -11.3041 2.00000 62 -11.2520 2.00000 63 -11.1722 2.00000 64 -11.0220 2.00000 65 -10.9754 2.00000 66 -10.8283 2.00000 67 -10.7765 2.00000 68 -10.5843 2.00000 69 -10.5471 2.00000 70 -10.4271 2.00000 71 -10.3521 2.00000 72 -10.3459 2.00000 73 -10.0096 2.00000 74 -10.0048 2.00000 75 -9.9882 2.00000 76 -9.9499 2.00000 77 -9.8770 2.00000 78 -9.7649 2.00000 79 -9.6524 2.00000 80 -9.5756 2.00000 81 -9.5437 2.00000 82 -9.4965 2.00000 83 -9.4754 2.00000 84 -9.3948 2.00000 85 -9.0900 2.00000 86 -8.7849 2.00000 87 -8.6782 2.00000 88 -8.6335 2.00000 89 -8.5841 2.00000 90 -8.5520 2.00000 91 -8.5125 2.00000 92 -8.4233 2.00000 93 -8.3265 2.00000 94 -8.2902 2.00000 95 -8.2519 2.00000 96 -8.1317 2.00000 97 -8.1021 2.00000 98 -8.0200 2.00000 99 -8.0131 2.00000 100 -7.9786 2.00000 101 -7.9110 2.00000 102 -7.8781 2.00000 103 -7.8447 2.00000 104 -7.7869 2.00000 105 -7.7264 2.00000 106 -7.6902 2.00000 107 -7.6756 2.00000 108 -7.5914 2.00000 109 -7.5570 2.00000 110 -7.5418 2.00000 111 -7.4283 2.00000 112 -7.3688 2.00000 113 -7.3415 2.00000 114 -7.2465 2.00000 115 -7.1268 2.00000 116 -6.9592 2.00000 117 -6.8885 2.00000 118 -6.7783 2.00000 119 -6.7206 2.00000 120 -6.6883 2.00000 121 -6.6595 2.00000 122 -6.6367 2.00000 123 -6.3818 2.00000 124 -6.3472 2.00000 125 -6.3037 2.00000 126 -6.0640 2.00000 127 -5.9934 2.00000 128 -5.9661 2.00000 129 -5.8720 2.00000 130 -5.8478 2.00000 131 -5.8435 2.00000 132 -5.8322 2.00000 133 -5.5999 2.00000 134 -5.5130 2.00000 135 -5.2657 2.00000 136 -5.2474 2.00000 137 -4.9486 2.00000 138 -4.8859 2.00000 139 -4.8302 2.00000 140 -4.6453 2.00000 141 -4.5570 2.00000 142 -4.3841 2.00000 143 -4.3819 2.00000 144 -4.3063 2.00000 145 -4.2095 2.00000 146 -4.1803 2.00000 147 -3.9544 2.00000 148 -3.8689 2.00000 149 -3.8298 2.00000 150 -3.8293 2.00000 151 -3.7354 2.00000 152 -3.7289 2.00000 153 -3.3353 2.00000 154 -3.2988 2.00000 155 -2.4814 2.00000 156 -2.3949 2.00000 157 -2.2132 2.00000 158 -2.2028 2.00000 159 -2.1362 2.00000 160 -1.9802 1.92685 161 -1.9462 1.59261 162 -0.9948 0.00000 163 -0.4498 0.00000 164 -0.1384 0.00000 165 0.5549 0.00000 166 0.8338 0.00000 167 0.9540 0.00000 168 1.2479 0.00000 169 1.4231 0.00000 170 1.5666 0.00000 171 1.7852 0.00000 172 1.9858 0.00000 173 2.1362 0.00000 174 2.2577 0.00000 175 2.3502 0.00000 176 2.3641 0.00000 177 2.6137 0.00000 178 2.7475 0.00000 179 2.8203 0.00000 180 2.8365 0.00000 181 2.9660 0.00000 182 3.0676 0.00000 183 3.0753 0.00000 184 3.2372 0.00000 185 3.2907 0.00000 186 3.3794 0.00000 187 3.5328 0.00000 188 3.5365 0.00000 189 3.7277 0.00000 190 3.7683 0.00000 191 3.8035 0.00000 192 3.9689 0.00000 193 4.0370 0.00000 194 4.0529 0.00000 195 4.1445 0.00000 196 4.1731 0.00000 197 4.1871 0.00000 198 4.2164 0.00000 199 4.2271 0.00000 200 4.4278 0.00000 201 4.5412 0.00000 202 4.5577 0.00000 203 4.6274 0.00000 204 4.6564 0.00000 205 4.7691 0.00000 206 4.7869 0.00000 207 4.9405 0.00000 208 4.9812 0.00000 209 5.1581 0.00000 210 5.2391 0.00000 211 5.2642 0.00000 212 5.2878 0.00000 213 5.3122 0.00000 214 5.4957 0.00000 215 5.5073 0.00000 216 5.5418 0.00000 217 5.5710 0.00000 218 5.6402 0.00000 219 5.6642 0.00000 220 5.7425 0.00000 221 5.7476 0.00000 222 5.7759 0.00000 223 5.8804 0.00000 224 5.9298 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2975 2.00000 2 -28.2893 2.00000 3 -26.5202 2.00000 4 -26.5116 2.00000 5 -25.9776 2.00000 6 -25.9771 2.00000 7 -25.8156 2.00000 8 -25.8067 2.00000 9 -25.0697 2.00000 10 -25.0160 2.00000 11 -24.8782 2.00000 12 -24.8580 2.00000 13 -24.5835 2.00000 14 -24.5731 2.00000 15 -24.4849 2.00000 16 -24.4761 2.00000 17 -24.1788 2.00000 18 -24.1642 2.00000 19 -24.0324 2.00000 20 -24.0179 2.00000 21 -23.9153 2.00000 22 -23.8409 2.00000 23 -23.4652 2.00000 24 -23.4504 2.00000 25 -23.1318 2.00000 26 -23.1233 2.00000 27 -22.1909 2.00000 28 -22.1831 2.00000 29 -21.8789 2.00000 30 -21.8763 2.00000 31 -21.5274 2.00000 32 -21.4862 2.00000 33 -21.0587 2.00000 34 -21.0028 2.00000 35 -20.3543 2.00000 36 -20.3476 2.00000 37 -20.3287 2.00000 38 -20.3091 2.00000 39 -20.1488 2.00000 40 -20.0878 2.00000 41 -14.6162 2.00000 42 -14.4237 2.00000 43 -14.3213 2.00000 44 -14.3069 2.00000 45 -13.7394 2.00000 46 -13.6938 2.00000 47 -13.6058 2.00000 48 -13.5574 2.00000 49 -13.2308 2.00000 50 -13.1291 2.00000 51 -12.8687 2.00000 52 -12.7601 2.00000 53 -12.6436 2.00000 54 -12.2853 2.00000 55 -11.8894 2.00000 56 -11.8634 2.00000 57 -11.4999 2.00000 58 -11.4832 2.00000 59 -11.3829 2.00000 60 -11.2765 2.00000 61 -11.2041 2.00000 62 -11.1218 2.00000 63 -11.0427 2.00000 64 -10.9280 2.00000 65 -10.8721 2.00000 66 -10.8442 2.00000 67 -10.8024 2.00000 68 -10.6899 2.00000 69 -10.5503 2.00000 70 -10.5107 2.00000 71 -10.3973 2.00000 72 -10.3846 2.00000 73 -10.0544 2.00000 74 -9.9701 2.00000 75 -9.9670 2.00000 76 -9.8987 2.00000 77 -9.8132 2.00000 78 -9.7777 2.00000 79 -9.6970 2.00000 80 -9.6072 2.00000 81 -9.5372 2.00000 82 -9.4583 2.00000 83 -9.4534 2.00000 84 -9.3755 2.00000 85 -9.0473 2.00000 86 -8.7683 2.00000 87 -8.7604 2.00000 88 -8.6869 2.00000 89 -8.6076 2.00000 90 -8.5672 2.00000 91 -8.5005 2.00000 92 -8.3759 2.00000 93 -8.3736 2.00000 94 -8.3096 2.00000 95 -8.1913 2.00000 96 -8.1602 2.00000 97 -8.0866 2.00000 98 -8.0763 2.00000 99 -8.0211 2.00000 100 -8.0016 2.00000 101 -7.9463 2.00000 102 -7.9031 2.00000 103 -7.8649 2.00000 104 -7.8498 2.00000 105 -7.7193 2.00000 106 -7.6718 2.00000 107 -7.6293 2.00000 108 -7.5950 2.00000 109 -7.5296 2.00000 110 -7.4896 2.00000 111 -7.4627 2.00000 112 -7.4214 2.00000 113 -7.3951 2.00000 114 -7.3443 2.00000 115 -7.0318 2.00000 116 -6.9803 2.00000 117 -6.8135 2.00000 118 -6.7856 2.00000 119 -6.7065 2.00000 120 -6.6959 2.00000 121 -6.6898 2.00000 122 -6.6605 2.00000 123 -6.3483 2.00000 124 -6.3376 2.00000 125 -6.1764 2.00000 126 -6.1125 2.00000 127 -6.0823 2.00000 128 -6.0229 2.00000 129 -5.9162 2.00000 130 -5.9079 2.00000 131 -5.8392 2.00000 132 -5.8346 2.00000 133 -5.6042 2.00000 134 -5.5438 2.00000 135 -5.2425 2.00000 136 -5.2288 2.00000 137 -4.9603 2.00000 138 -4.9169 2.00000 139 -4.8303 2.00000 140 -4.7516 2.00000 141 -4.4839 2.00000 142 -4.4244 2.00000 143 -4.3362 2.00000 144 -4.2796 2.00000 145 -4.2227 2.00000 146 -4.2203 2.00000 147 -3.9297 2.00000 148 -3.8984 2.00000 149 -3.8210 2.00000 150 -3.8131 2.00000 151 -3.7453 2.00000 152 -3.7415 2.00000 153 -3.3221 2.00000 154 -3.3023 2.00000 155 -2.4540 2.00000 156 -2.4118 2.00000 157 -2.1808 2.00000 158 -2.1487 2.00000 159 -1.9773 1.91288 160 -1.9599 1.77608 161 -1.8338 0.01877 162 -1.0052 0.00000 163 -0.4116 0.00000 164 0.0053 0.00000 165 0.0668 0.00000 166 0.5536 0.00000 167 0.7592 0.00000 168 1.1914 0.00000 169 1.3327 0.00000 170 1.7258 0.00000 171 1.9749 0.00000 172 2.0249 0.00000 173 2.3238 0.00000 174 2.3373 0.00000 175 2.5572 0.00000 176 2.5717 0.00000 177 2.6501 0.00000 178 2.7598 0.00000 179 2.8984 0.00000 180 2.9718 0.00000 181 3.0343 0.00000 182 3.1784 0.00000 183 3.1791 0.00000 184 3.2901 0.00000 185 3.3108 0.00000 186 3.4024 0.00000 187 3.4524 0.00000 188 3.5102 0.00000 189 3.5609 0.00000 190 3.6441 0.00000 191 3.7864 0.00000 192 3.8913 0.00000 193 3.9123 0.00000 194 4.0212 0.00000 195 4.0370 0.00000 196 4.1716 0.00000 197 4.1920 0.00000 198 4.2877 0.00000 199 4.3697 0.00000 200 4.4648 0.00000 201 4.4735 0.00000 202 4.5868 0.00000 203 4.6441 0.00000 204 4.6660 0.00000 205 4.8168 0.00000 206 4.8268 0.00000 207 4.9229 0.00000 208 4.9984 0.00000 209 5.0024 0.00000 210 5.1972 0.00000 211 5.2322 0.00000 212 5.3203 0.00000 213 5.3285 0.00000 214 5.3702 0.00000 215 5.4686 0.00000 216 5.5279 0.00000 217 5.5321 0.00000 218 5.6011 0.00000 219 5.6490 0.00000 220 5.7599 0.00000 221 5.8254 0.00000 222 5.8354 0.00000 223 5.9179 0.00000 224 5.9528 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2956 2.00000 2 -28.2956 2.00000 3 -26.5163 2.00000 4 -26.5163 2.00000 5 -25.9796 2.00000 6 -25.9796 2.00000 7 -25.8079 2.00000 8 -25.8079 2.00000 9 -25.0468 2.00000 10 -25.0468 2.00000 11 -24.8399 2.00000 12 -24.8399 2.00000 13 -24.5499 2.00000 14 -24.5499 2.00000 15 -24.4812 2.00000 16 -24.4812 2.00000 17 -24.1721 2.00000 18 -24.1721 2.00000 19 -24.0605 2.00000 20 -24.0605 2.00000 21 -23.9036 2.00000 22 -23.9036 2.00000 23 -23.4534 2.00000 24 -23.4534 2.00000 25 -23.1314 2.00000 26 -23.1314 2.00000 27 -22.1897 2.00000 28 -22.1897 2.00000 29 -21.8588 2.00000 30 -21.8587 2.00000 31 -21.5218 2.00000 32 -21.5217 2.00000 33 -21.0370 2.00000 34 -21.0370 2.00000 35 -20.3544 2.00000 36 -20.3543 2.00000 37 -20.3026 2.00000 38 -20.3025 2.00000 39 -20.1256 2.00000 40 -20.1256 2.00000 41 -14.4464 2.00000 42 -14.4464 2.00000 43 -14.3141 2.00000 44 -14.3141 2.00000 45 -13.7339 2.00000 46 -13.7339 2.00000 47 -13.5302 2.00000 48 -13.5302 2.00000 49 -13.0616 2.00000 50 -13.0616 2.00000 51 -12.8757 2.00000 52 -12.8757 2.00000 53 -12.6226 2.00000 54 -12.6226 2.00000 55 -11.6493 2.00000 56 -11.6493 2.00000 57 -11.5512 2.00000 58 -11.5512 2.00000 59 -11.4732 2.00000 60 -11.4732 2.00000 61 -11.2759 2.00000 62 -11.2759 2.00000 63 -10.9432 2.00000 64 -10.9432 2.00000 65 -10.8771 2.00000 66 -10.8771 2.00000 67 -10.7713 2.00000 68 -10.7713 2.00000 69 -10.6560 2.00000 70 -10.6559 2.00000 71 -10.3721 2.00000 72 -10.3721 2.00000 73 -10.0165 2.00000 74 -10.0165 2.00000 75 -9.8997 2.00000 76 -9.8997 2.00000 77 -9.6871 2.00000 78 -9.6871 2.00000 79 -9.6195 2.00000 80 -9.6195 2.00000 81 -9.5956 2.00000 82 -9.5956 2.00000 83 -9.4401 2.00000 84 -9.4401 2.00000 85 -8.9268 2.00000 86 -8.9268 2.00000 87 -8.6968 2.00000 88 -8.6968 2.00000 89 -8.5289 2.00000 90 -8.5289 2.00000 91 -8.4343 2.00000 92 -8.4343 2.00000 93 -8.3444 2.00000 94 -8.3444 2.00000 95 -8.2026 2.00000 96 -8.2026 2.00000 97 -8.0672 2.00000 98 -8.0672 2.00000 99 -8.0056 2.00000 100 -8.0056 2.00000 101 -7.8633 2.00000 102 -7.8633 2.00000 103 -7.7960 2.00000 104 -7.7960 2.00000 105 -7.7112 2.00000 106 -7.7112 2.00000 107 -7.5754 2.00000 108 -7.5753 2.00000 109 -7.5408 2.00000 110 -7.5408 2.00000 111 -7.4175 2.00000 112 -7.4175 2.00000 113 -7.3495 2.00000 114 -7.3495 2.00000 115 -7.0941 2.00000 116 -7.0941 2.00000 117 -6.8326 2.00000 118 -6.8326 2.00000 119 -6.7323 2.00000 120 -6.7323 2.00000 121 -6.6234 2.00000 122 -6.6234 2.00000 123 -6.3651 2.00000 124 -6.3651 2.00000 125 -6.1184 2.00000 126 -6.1183 2.00000 127 -6.0010 2.00000 128 -6.0010 2.00000 129 -5.8653 2.00000 130 -5.8653 2.00000 131 -5.8391 2.00000 132 -5.8391 2.00000 133 -5.5547 2.00000 134 -5.5547 2.00000 135 -5.2609 2.00000 136 -5.2608 2.00000 137 -4.9175 2.00000 138 -4.9175 2.00000 139 -4.7151 2.00000 140 -4.7151 2.00000 141 -4.4781 2.00000 142 -4.4781 2.00000 143 -4.3326 2.00000 144 -4.3326 2.00000 145 -4.2275 2.00000 146 -4.2275 2.00000 147 -3.9098 2.00000 148 -3.9097 2.00000 149 -3.8100 2.00000 150 -3.8098 2.00000 151 -3.7520 2.00000 152 -3.7519 2.00000 153 -3.3143 2.00000 154 -3.3143 2.00000 155 -2.4345 2.00000 156 -2.4344 2.00000 157 -2.1677 2.00000 158 -2.1676 2.00000 159 -1.9668 1.84232 160 -1.9666 1.84024 161 -1.8000 0.00095 162 -1.8000 0.00095 163 0.1189 0.00000 164 0.1189 0.00000 165 0.5946 0.00000 166 0.5946 0.00000 167 1.1730 0.00000 168 1.1730 0.00000 169 1.3179 0.00000 170 1.3179 0.00000 171 1.5839 0.00000 172 1.5839 0.00000 173 2.3287 0.00000 174 2.3287 0.00000 175 2.4501 0.00000 176 2.4501 0.00000 177 2.6998 0.00000 178 2.6998 0.00000 179 2.8472 0.00000 180 2.8472 0.00000 181 3.0508 0.00000 182 3.0508 0.00000 183 3.2031 0.00000 184 3.2031 0.00000 185 3.3424 0.00000 186 3.3424 0.00000 187 3.5084 0.00000 188 3.5084 0.00000 189 3.7485 0.00000 190 3.7487 0.00000 191 3.9237 0.00000 192 3.9237 0.00000 193 4.0357 0.00000 194 4.0357 0.00000 195 4.1798 0.00000 196 4.1798 0.00000 197 4.2968 0.00000 198 4.2969 0.00000 199 4.4193 0.00000 200 4.4193 0.00000 201 4.5893 0.00000 202 4.5894 0.00000 203 4.6483 0.00000 204 4.6483 0.00000 205 4.7756 0.00000 206 4.7757 0.00000 207 4.8731 0.00000 208 4.8731 0.00000 209 5.0491 0.00000 210 5.0491 0.00000 211 5.2368 0.00000 212 5.2370 0.00000 213 5.2818 0.00000 214 5.2818 0.00000 215 5.3993 0.00000 216 5.3993 0.00000 217 5.4628 0.00000 218 5.4629 0.00000 219 5.6998 0.00000 220 5.6999 0.00000 221 5.7408 0.00000 222 5.7412 0.00000 223 5.8599 0.00000 224 5.8599 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2944 2.00000 2 -28.2924 2.00000 3 -26.5179 2.00000 4 -26.5139 2.00000 5 -25.9871 2.00000 6 -25.9677 2.00000 7 -25.8163 2.00000 8 -25.8067 2.00000 9 -25.0796 2.00000 10 -24.9994 2.00000 11 -24.9089 2.00000 12 -24.8168 2.00000 13 -24.5933 2.00000 14 -24.5817 2.00000 15 -24.4806 2.00000 16 -24.4805 2.00000 17 -24.1816 2.00000 18 -24.1687 2.00000 19 -24.0296 2.00000 20 -24.0206 2.00000 21 -23.8818 2.00000 22 -23.8650 2.00000 23 -23.4634 2.00000 24 -23.4520 2.00000 25 -23.1345 2.00000 26 -23.1209 2.00000 27 -22.1896 2.00000 28 -22.1846 2.00000 29 -21.8877 2.00000 30 -21.8706 2.00000 31 -21.5187 2.00000 32 -21.4868 2.00000 33 -21.0724 2.00000 34 -20.9941 2.00000 35 -20.3572 2.00000 36 -20.3451 2.00000 37 -20.3274 2.00000 38 -20.3097 2.00000 39 -20.1527 2.00000 40 -20.0840 2.00000 41 -14.5830 2.00000 42 -14.4780 2.00000 43 -14.3249 2.00000 44 -14.3043 2.00000 45 -13.7368 2.00000 46 -13.6876 2.00000 47 -13.6062 2.00000 48 -13.5494 2.00000 49 -13.1250 2.00000 50 -13.0966 2.00000 51 -12.8766 2.00000 52 -12.8585 2.00000 53 -12.6017 2.00000 54 -12.5288 2.00000 55 -11.7307 2.00000 56 -11.6751 2.00000 57 -11.5376 2.00000 58 -11.4856 2.00000 59 -11.4779 2.00000 60 -11.3685 2.00000 61 -11.1941 2.00000 62 -11.1073 2.00000 63 -10.9588 2.00000 64 -10.9129 2.00000 65 -10.8695 2.00000 66 -10.8430 2.00000 67 -10.7914 2.00000 68 -10.7098 2.00000 69 -10.6528 2.00000 70 -10.5254 2.00000 71 -10.3988 2.00000 72 -10.3760 2.00000 73 -9.9931 2.00000 74 -9.9750 2.00000 75 -9.9737 2.00000 76 -9.9434 2.00000 77 -9.7456 2.00000 78 -9.7402 2.00000 79 -9.6999 2.00000 80 -9.6049 2.00000 81 -9.5623 2.00000 82 -9.5079 2.00000 83 -9.4514 2.00000 84 -9.2992 2.00000 85 -9.0443 2.00000 86 -8.9619 2.00000 87 -8.7437 2.00000 88 -8.6845 2.00000 89 -8.5664 2.00000 90 -8.5516 2.00000 91 -8.4650 2.00000 92 -8.4526 2.00000 93 -8.3338 2.00000 94 -8.2947 2.00000 95 -8.2130 2.00000 96 -8.1503 2.00000 97 -8.1441 2.00000 98 -8.0383 2.00000 99 -8.0241 2.00000 100 -7.9980 2.00000 101 -7.9450 2.00000 102 -7.9257 2.00000 103 -7.8170 2.00000 104 -7.7937 2.00000 105 -7.6780 2.00000 106 -7.6093 2.00000 107 -7.5850 2.00000 108 -7.5469 2.00000 109 -7.5187 2.00000 110 -7.5148 2.00000 111 -7.4924 2.00000 112 -7.4300 2.00000 113 -7.3992 2.00000 114 -7.3600 2.00000 115 -7.1595 2.00000 116 -7.0435 2.00000 117 -6.8578 2.00000 118 -6.7823 2.00000 119 -6.7514 2.00000 120 -6.7121 2.00000 121 -6.6573 2.00000 122 -6.5820 2.00000 123 -6.3467 2.00000 124 -6.2833 2.00000 125 -6.1682 2.00000 126 -6.1160 2.00000 127 -6.0796 2.00000 128 -6.0685 2.00000 129 -5.9169 2.00000 130 -5.9139 2.00000 131 -5.8484 2.00000 132 -5.8195 2.00000 133 -5.6214 2.00000 134 -5.5146 2.00000 135 -5.2370 2.00000 136 -5.2246 2.00000 137 -4.9473 2.00000 138 -4.9155 2.00000 139 -4.8073 2.00000 140 -4.7671 2.00000 141 -4.4702 2.00000 142 -4.4581 2.00000 143 -4.3187 2.00000 144 -4.3164 2.00000 145 -4.2317 2.00000 146 -4.1918 2.00000 147 -3.9216 2.00000 148 -3.9026 2.00000 149 -3.8309 2.00000 150 -3.8047 2.00000 151 -3.7581 2.00000 152 -3.7416 2.00000 153 -3.3237 2.00000 154 -3.2945 2.00000 155 -2.4616 2.00000 156 -2.4132 2.00000 157 -2.1746 2.00000 158 -2.1455 2.00000 159 -1.9748 1.89885 160 -1.9613 1.79147 161 -1.4944 0.00000 162 -1.4505 0.00000 163 -0.4686 0.00000 164 -0.3358 0.00000 165 0.5108 0.00000 166 0.6105 0.00000 167 1.1270 0.00000 168 1.2091 0.00000 169 1.5759 0.00000 170 1.6619 0.00000 171 1.7404 0.00000 172 1.7887 0.00000 173 2.3114 0.00000 174 2.3528 0.00000 175 2.5102 0.00000 176 2.5234 0.00000 177 2.7122 0.00000 178 2.7219 0.00000 179 2.8252 0.00000 180 2.8334 0.00000 181 3.0490 0.00000 182 3.0615 0.00000 183 3.2072 0.00000 184 3.2455 0.00000 185 3.3226 0.00000 186 3.3981 0.00000 187 3.4861 0.00000 188 3.5190 0.00000 189 3.6071 0.00000 190 3.6663 0.00000 191 3.7252 0.00000 192 3.9045 0.00000 193 3.9596 0.00000 194 3.9599 0.00000 195 4.1323 0.00000 196 4.1484 0.00000 197 4.2457 0.00000 198 4.2927 0.00000 199 4.4073 0.00000 200 4.5106 0.00000 201 4.5370 0.00000 202 4.6137 0.00000 203 4.6593 0.00000 204 4.7796 0.00000 205 4.8265 0.00000 206 4.8962 0.00000 207 4.9404 0.00000 208 4.9816 0.00000 209 5.0475 0.00000 210 5.1084 0.00000 211 5.1886 0.00000 212 5.2400 0.00000 213 5.2984 0.00000 214 5.3203 0.00000 215 5.3482 0.00000 216 5.5034 0.00000 217 5.5852 0.00000 218 5.6079 0.00000 219 5.6316 0.00000 220 5.7349 0.00000 221 5.7404 0.00000 222 5.7901 0.00000 223 5.8870 0.00000 224 5.9126 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.680 -0.000 0.003 -0.002 0.000 0.007 -0.004 9.680 30.949 -0.000 0.013 -0.008 0.001 0.028 -0.016 -0.000 -0.000 6.917 0.001 -0.001 10.349 0.002 -0.001 0.003 0.013 0.001 6.917 0.001 0.002 10.350 0.002 -0.002 -0.008 -0.001 0.001 6.916 -0.001 0.002 10.348 0.000 0.001 10.349 0.002 -0.001 14.565 0.003 -0.002 0.007 0.028 0.002 10.350 0.002 0.003 14.567 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.002 0.003 14.563 -0.001 -0.002 -0.005 0.000 0.001 -0.006 0.000 0.002 0.001 0.002 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.001 0.009 0.002 -0.001 0.011 0.002 0.001 0.003 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.041 -0.007 -0.038 0.019 0.000 0.005 -0.003 0.006 0.002 -0.009 -0.014 0.013 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.007 -0.000 0.097 -0.000 0.003 -0.010 -0.000 -0.000 0.004 0.000 0.003 -0.002 -0.007 -0.038 0.001 -0.000 0.097 -0.008 0.000 -0.011 0.001 -0.003 0.002 0.000 0.013 -0.010 0.019 -0.001 0.003 -0.008 0.112 -0.000 0.001 -0.012 -0.008 -0.002 0.006 -0.018 -0.001 0.000 0.000 -0.010 0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.001 0.004 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.002 -0.000 0.000 0.002 -0.002 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 0.000 0.006 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.013 0.009 -0.014 0.001 -0.002 0.013 -0.018 0.000 -0.002 0.002 0.009 0.004 -0.013 0.040 -0.005 0.013 -0.001 -0.007 -0.010 -0.001 0.001 0.001 -0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289678 Edisp (eV): -5.09332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77918.50359 77824.77692-84415.05891 -119.47286 644.96015 66.87281 Hartree 82631.27291 82849.75258-76888.38484 -94.96467 324.78458 105.58108 E(xc) -1468.42126 -1470.35986 -1472.14643 -0.42098 1.71041 -0.18789 Local ************************156966.78243 217.03132 -892.74714 -196.89381 n-local -844.58968 -841.12657 -848.83227 0.54339 2.65516 0.09786 augment 203.40939 213.94207 218.14646 -0.26365 -5.03218 1.72029 Kinetic 6015.47140 6156.74225 6228.17485 -3.38047 -73.88708 24.30347 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52689 -6.71198 -5.90432 -0.01369 0.20143 0.00359 ------------------------------------------------------------------------------------- Total -0.57055 -2.30706 -4.48438 -0.94161 2.64533 1.49740 in kB -0.49250 -1.99146 -3.87092 -0.81280 2.28346 1.29256 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.763E+01 -.216E+01 0.141E+03 -.680E+01 0.206E+01 -.142E+03 -.715E+00 0.228E+00 0.131E+01 0.150E-03 -.875E-03 0.817E-03 0.763E+01 -.216E+01 0.141E+03 -.680E+01 0.206E+01 -.142E+03 -.715E+00 0.228E+00 0.131E+01 -.194E-03 0.958E-03 0.124E-02 0.287E+00 0.716E+00 -.278E+03 -.784E+00 -.473E+00 0.276E+03 0.559E+00 -.159E+00 0.145E+01 0.361E-04 0.426E-04 -.218E-02 0.287E+00 0.716E+00 -.278E+03 -.784E+00 -.473E+00 0.276E+03 0.559E+00 -.159E+00 0.145E+01 0.338E-04 0.678E-04 -.216E-02 0.243E+01 -.129E+02 -.279E+03 -.301E+01 0.152E+02 0.275E+03 0.686E+00 -.254E+01 0.434E+01 -.145E-03 0.431E-04 -.884E-02 0.423E+01 0.124E+02 0.988E+03 -.563E+01 -.143E+02 -.994E+03 0.131E+01 0.192E+01 0.619E+01 0.392E-03 -.449E-03 0.101E-01 0.243E+01 -.129E+02 -.279E+03 -.301E+01 0.152E+02 0.275E+03 0.686E+00 -.254E+01 0.434E+01 -.963E-04 0.255E-03 -.850E-02 0.423E+01 0.124E+02 0.988E+03 -.563E+01 -.143E+02 -.994E+03 0.131E+01 0.192E+01 0.619E+01 0.583E-04 0.542E-03 -.345E-02 -.185E+03 0.105E+03 -.258E+03 0.220E+03 -.124E+03 0.255E+03 -.345E+02 0.198E+02 0.313E+01 0.667E-03 -.435E-03 -.937E-02 0.204E+03 -.173E+03 0.109E+04 -.234E+03 0.204E+03 -.111E+04 0.301E+02 -.312E+02 0.139E+02 0.405E-02 -.644E-02 0.593E-02 -.185E+03 0.105E+03 -.258E+03 0.220E+03 -.124E+03 0.255E+03 -.345E+02 0.198E+02 0.313E+01 0.723E-03 -.437E-03 -.975E-02 0.204E+03 -.173E+03 0.109E+04 -.234E+03 0.204E+03 -.111E+04 0.301E+02 -.312E+02 0.139E+02 -.403E-02 0.680E-02 0.709E-02 0.422E+01 -.978E+02 -.805E+03 -.544E+01 0.112E+03 0.840E+03 0.117E+01 -.141E+02 -.347E+02 -.209E-03 0.338E-03 -.104E-01 0.254E+01 0.209E+03 0.128E+04 -.313E+01 -.246E+03 -.132E+04 0.634E+00 0.362E+02 0.397E+02 0.561E-03 -.501E-02 0.277E-02 0.422E+01 -.978E+02 -.805E+03 -.544E+01 0.112E+03 0.840E+03 0.117E+01 -.141E+02 -.347E+02 -.193E-03 0.471E-03 -.104E-01 0.255E+01 0.209E+03 0.128E+04 -.313E+01 -.246E+03 -.132E+04 0.634E+00 0.362E+02 0.397E+02 0.340E-03 0.812E-02 0.988E-02 -.694E+01 -.175E+03 0.130E+03 0.785E+01 0.207E+03 -.167E+03 -.820E+00 -.328E+02 0.378E+02 0.302E-03 -.152E-04 -.667E-02 0.582E+02 0.123E+03 0.524E+03 -.652E+02 -.139E+03 -.494E+03 0.712E+01 0.157E+02 -.296E+02 -.117E-02 -.372E-02 0.120E-01 -.694E+01 -.175E+03 0.130E+03 0.785E+01 0.207E+03 -.167E+03 -.820E+00 -.328E+02 0.378E+02 0.463E-03 0.755E-03 -.640E-02 0.582E+02 0.123E+03 0.524E+03 -.652E+02 -.139E+03 -.494E+03 0.712E+01 0.157E+02 -.296E+02 0.124E-02 0.494E-02 -.208E-02 0.180E+03 0.127E+03 -.240E+03 -.213E+03 -.153E+03 0.234E+03 0.326E+02 0.260E+02 0.526E+01 -.171E-03 -.449E-03 -.920E-02 -.256E+03 -.829E+02 0.101E+04 0.293E+03 0.997E+02 -.101E+04 -.368E+02 -.168E+02 0.441E+01 0.436E-02 0.263E-02 0.824E-02 0.180E+03 0.127E+03 -.240E+03 -.213E+03 -.153E+03 0.234E+03 0.326E+02 0.260E+02 0.526E+01 -.779E-04 -.448E-03 -.871E-02 -.256E+03 -.829E+02 0.101E+04 0.293E+03 0.997E+02 -.101E+04 -.368E+02 -.168E+02 0.441E+01 -.568E-02 -.381E-02 0.478E-02 -.207E+02 -.251E+02 0.224E+03 0.395E+01 0.293E+02 -.260E+03 0.168E+02 -.416E+01 0.361E+02 -.742E-03 -.213E-03 -.455E-03 0.332E+02 0.327E+02 0.566E+03 -.283E+02 -.451E+02 -.538E+03 -.488E+01 0.125E+02 -.277E+02 0.374E-02 -.561E-02 0.251E-02 -.207E+02 -.251E+02 0.224E+03 0.395E+01 0.293E+02 -.260E+03 0.168E+02 -.416E+01 0.361E+02 -.726E-04 0.163E-02 -.134E-02 0.333E+02 0.327E+02 0.566E+03 -.283E+02 -.451E+02 -.538E+03 -.488E+01 0.125E+02 -.277E+02 -.158E-02 0.343E-02 0.524E-02 -.313E+02 0.463E+02 0.642E+02 0.680E+02 -.664E+02 -.626E+02 -.368E+02 0.202E+02 -.170E+01 0.104E-03 0.105E-02 -.311E-02 0.444E+02 -.640E+02 0.783E+03 -.714E+02 0.767E+02 -.778E+03 0.271E+02 -.128E+02 -.511E+01 0.190E-02 0.645E-02 0.584E-02 -.313E+02 0.463E+02 0.642E+02 0.680E+02 -.664E+02 -.626E+02 -.368E+02 0.202E+02 -.170E+01 0.542E-03 -.418E-03 -.310E-02 0.444E+02 -.639E+02 0.783E+03 -.714E+02 0.767E+02 -.778E+03 0.271E+02 -.128E+02 -.511E+01 -.245E-02 -.737E-02 0.575E-02 0.435E+02 -.139E+02 0.204E+03 -.615E+02 0.309E+02 -.176E+03 0.179E+02 -.170E+02 -.283E+02 -.103E-02 -.730E-03 -.191E-02 -.371E+02 -.426E+01 0.501E+03 0.220E+02 -.120E+02 -.477E+03 0.150E+02 0.164E+02 -.245E+02 0.236E-02 -.105E-02 0.688E-02 0.435E+02 -.139E+02 0.204E+03 -.615E+02 0.309E+02 -.176E+03 0.179E+02 -.170E+02 -.283E+02 -.106E-02 0.484E-03 0.372E-02 -.371E+02 -.426E+01 0.501E+03 0.220E+02 -.120E+02 -.477E+03 0.150E+02 0.164E+02 -.245E+02 -.135E-02 0.689E-03 0.101E-02 0.623E+01 0.684E+01 -.753E+03 -.201E+02 -.520E+01 0.779E+03 0.139E+02 -.144E+01 -.264E+02 -.260E-03 -.419E-03 -.929E-02 -.259E+02 -.471E+01 -.108E+04 0.102E+02 0.361E+02 0.110E+04 0.156E+02 -.316E+02 -.233E+02 -.654E-03 0.144E-04 -.160E-02 0.623E+01 0.684E+01 -.753E+03 -.201E+02 -.520E+01 0.779E+03 0.139E+02 -.144E+01 -.264E+02 -.242E-03 -.323E-03 -.933E-02 -.259E+02 -.471E+01 -.108E+04 0.102E+02 0.361E+02 0.110E+04 0.156E+02 -.316E+02 -.233E+02 -.645E-03 0.348E-04 -.157E-02 0.828E+01 -.176E+02 -.787E+03 0.553E+01 0.211E+02 0.817E+03 -.137E+02 -.350E+01 -.294E+02 0.225E-03 -.114E-03 -.935E-02 -.213E+02 0.427E+01 -.103E+04 0.555E+02 0.815E+01 0.103E+04 -.342E+02 -.124E+02 -.278E+01 0.833E-03 0.287E-04 -.416E-02 0.828E+01 -.176E+02 -.787E+03 0.553E+01 0.211E+02 0.817E+03 -.137E+02 -.350E+01 -.294E+02 0.247E-03 -.208E-03 -.930E-02 -.213E+02 0.427E+01 -.103E+04 0.555E+02 0.815E+01 0.103E+04 -.342E+02 -.124E+02 -.278E+01 0.839E-03 0.151E-04 -.419E-02 0.180E+02 -.607E+02 -.107E+04 -.196E+02 0.828E+02 0.103E+04 0.164E+01 -.221E+02 0.363E+02 0.208E-03 0.215E-03 0.187E-02 -.263E+01 0.568E+01 -.476E+03 0.464E+01 0.431E+00 0.505E+03 -.200E+01 -.617E+01 -.285E+02 -.193E-03 0.166E-03 -.974E-02 0.180E+02 -.607E+02 -.107E+04 -.196E+02 0.828E+02 0.103E+04 0.164E+01 -.221E+02 0.363E+02 0.209E-03 0.192E-03 0.187E-02 -.263E+01 0.568E+01 -.476E+03 0.464E+01 0.431E+00 0.505E+03 -.200E+01 -.617E+01 -.285E+02 -.179E-03 0.465E-04 -.100E-01 0.131E+01 -.374E+02 -.395E+02 -.280E+01 0.422E+02 0.460E+02 0.147E+01 -.479E+01 -.648E+01 -.587E-04 -.953E-04 -.703E-03 0.176E+01 0.152E+02 0.175E+03 0.279E+00 -.181E+02 -.180E+03 -.209E+01 0.284E+01 0.521E+01 0.120E-02 -.126E-02 0.150E-03 0.131E+01 -.374E+02 -.395E+02 -.280E+01 0.422E+02 0.460E+02 0.147E+01 -.479E+01 -.648E+01 -.858E-05 0.277E-04 -.849E-03 0.177E+01 0.152E+02 0.175E+03 0.279E+00 -.181E+02 -.180E+03 -.209E+01 0.284E+01 0.521E+01 -.828E-03 0.109E-02 0.157E-02 -.567E+02 0.326E+02 0.162E+02 0.630E+02 -.375E+02 -.144E+02 -.639E+01 0.497E+01 -.172E+01 -.157E-03 -.638E-04 -.192E-03 0.365E+02 -.248E+02 0.124E+03 -.413E+02 0.298E+02 -.126E+03 0.474E+01 -.508E+01 0.184E+01 0.479E-03 -.105E-02 0.121E-02 -.567E+02 0.326E+02 0.162E+02 0.630E+02 -.375E+02 -.144E+02 -.639E+01 0.497E+01 -.172E+01 -.468E-04 0.250E-03 -.274E-03 0.365E+02 -.248E+02 0.124E+03 -.413E+02 0.298E+02 -.126E+03 0.474E+01 -.508E+01 0.184E+01 -.101E-03 0.817E-03 0.372E-03 0.616E+02 0.273E+02 0.405E+02 -.690E+02 -.306E+02 -.424E+02 0.737E+01 0.328E+01 0.187E+01 0.120E-04 0.150E-03 -.303E-03 -.377E+02 -.236E+02 0.121E+03 0.439E+02 0.271E+02 -.121E+03 -.623E+01 -.362E+01 -.349E+00 0.490E-03 0.969E-03 0.463E-03 0.616E+02 0.273E+02 0.405E+02 -.690E+02 -.306E+02 -.424E+02 0.737E+01 0.328E+01 0.187E+01 0.910E-04 -.130E-03 -.297E-03 -.377E+02 -.236E+02 0.121E+03 0.439E+02 0.271E+02 -.121E+03 -.623E+01 -.362E+01 -.349E+00 -.724E-03 -.997E-03 0.139E-02 0.183E+02 -.565E+02 -.111E+02 -.197E+02 0.640E+02 0.135E+02 0.140E+01 -.756E+01 -.248E+01 0.326E-04 -.464E-04 -.811E-03 -.157E+02 0.288E+02 0.179E+03 0.168E+02 -.349E+02 -.183E+03 -.101E+01 0.625E+01 0.376E+01 0.456E-03 0.141E-02 0.121E-02 0.183E+02 -.565E+02 -.111E+02 -.197E+02 0.640E+02 0.135E+02 0.140E+01 -.756E+01 -.248E+01 0.911E-04 -.197E-03 -.679E-03 -.157E+02 0.288E+02 0.179E+03 0.168E+02 -.349E+02 -.183E+03 -.101E+01 0.625E+01 0.376E+01 -.641E-03 -.195E-02 0.804E-03 -.657E+02 -.189E+01 0.671E+02 0.733E+02 0.131E+01 -.690E+02 -.754E+01 0.514E+00 0.208E+01 -.131E-03 -.154E-03 -.204E-03 -.100E+01 -.311E+01 0.165E+03 -.199E+01 0.373E+01 -.170E+03 0.295E+01 -.633E+00 0.530E+01 0.783E-03 -.175E-03 0.181E-02 -.657E+02 -.189E+01 0.671E+02 0.733E+02 0.131E+01 -.690E+02 -.754E+01 0.514E+00 0.208E+01 0.176E-03 0.852E-04 0.843E-03 -.100E+01 -.311E+01 0.165E+03 -.199E+01 0.373E+01 -.170E+03 0.295E+01 -.633E+00 0.530E+01 -.888E-03 0.186E-03 -.282E-04 0.324E+02 0.402E+02 0.821E+02 -.352E+02 -.451E+02 -.863E+02 0.283E+01 0.487E+01 0.402E+01 0.467E-04 0.245E-03 -.113E-03 -.603E+02 -.404E+02 0.100E+03 0.670E+02 0.447E+02 -.101E+03 -.676E+01 -.429E+01 0.694E+00 0.910E-05 -.289E-04 0.110E-02 0.324E+02 0.402E+02 0.821E+02 -.352E+02 -.451E+02 -.863E+02 0.283E+01 0.487E+01 0.402E+01 -.812E-04 0.108E-03 0.136E-02 -.603E+02 -.404E+02 0.100E+03 0.670E+02 0.447E+02 -.101E+03 -.676E+01 -.429E+01 0.694E+00 -.840E-04 -.166E-03 0.431E-03 0.657E+01 -.152E+02 -.523E+02 -.779E+01 0.190E+02 0.477E+02 0.122E+01 -.378E+01 0.476E+01 -.366E-04 -.720E-05 -.168E-02 0.246E+02 0.776E+02 -.175E+03 -.272E+02 -.851E+02 0.174E+03 0.268E+01 0.763E+01 0.220E+00 -.358E-04 -.165E-03 -.164E-03 0.657E+01 -.152E+02 -.523E+02 -.779E+01 0.190E+02 0.477E+02 0.122E+01 -.378E+01 0.476E+01 -.326E-04 0.135E-04 -.170E-02 0.246E+02 0.776E+02 -.175E+03 -.272E+02 -.851E+02 0.174E+03 0.268E+01 0.763E+01 0.220E+00 -.348E-04 -.165E-03 -.158E-03 -.420E+02 0.186E+02 -.933E+02 0.474E+02 -.225E+02 0.914E+02 -.542E+01 0.384E+01 0.199E+01 0.362E-04 -.706E-04 -.155E-02 -.680E+02 0.532E+00 -.134E+03 0.749E+02 -.431E+00 0.130E+03 -.692E+01 -.938E-01 0.422E+01 0.296E-04 0.103E-04 -.782E-03 -.420E+02 0.186E+02 -.933E+02 0.474E+02 -.225E+02 0.914E+02 -.542E+01 0.384E+01 0.199E+01 0.427E-04 -.497E-04 -.155E-02 -.680E+02 0.532E+00 -.134E+03 0.749E+02 -.431E+00 0.130E+03 -.692E+01 -.938E-01 0.422E+01 0.311E-04 0.141E-04 -.776E-03 0.428E+02 0.192E+02 -.108E+03 -.486E+02 -.233E+02 0.106E+03 0.573E+01 0.405E+01 0.161E+01 -.459E-04 0.429E-05 -.161E-02 0.695E+02 -.177E+02 -.219E+03 -.765E+02 0.193E+02 0.223E+03 0.701E+01 -.159E+01 -.415E+01 -.149E-03 0.540E-04 0.115E-03 0.428E+02 0.192E+02 -.108E+03 -.486E+02 -.233E+02 0.106E+03 0.573E+01 0.405E+01 0.161E+01 -.416E-04 -.153E-04 -.160E-02 0.695E+02 -.177E+02 -.219E+03 -.765E+02 0.193E+02 0.223E+03 0.701E+01 -.159E+01 -.415E+01 -.148E-03 0.523E-04 0.111E-03 -.830E+00 -.256E+02 -.516E+02 0.199E+01 0.301E+02 0.461E+02 -.104E+01 -.443E+01 0.564E+01 0.492E-04 0.633E-04 -.175E-02 0.288E+01 0.469E+02 -.122E+03 -.435E+01 -.527E+02 0.118E+03 0.136E+01 0.572E+01 0.419E+01 0.307E-04 -.140E-03 -.115E-02 -.830E+00 -.256E+02 -.516E+02 0.199E+01 0.301E+02 0.461E+02 -.104E+01 -.443E+01 0.564E+01 0.553E-04 0.432E-04 -.172E-02 0.288E+01 0.469E+02 -.122E+03 -.435E+01 -.527E+02 0.118E+03 0.136E+01 0.572E+01 0.419E+01 0.325E-04 -.139E-03 -.116E-02 0.675E+02 0.119E+02 -.232E+03 -.737E+02 -.133E+02 0.237E+03 0.634E+01 0.150E+01 -.495E+01 -.169E-03 -.179E-05 0.118E-02 0.386E+02 0.632E+01 -.125E+02 -.453E+02 -.718E+01 0.807E+01 0.656E+01 0.875E+00 0.442E+01 -.344E-04 0.620E-04 -.151E-02 0.675E+02 0.119E+02 -.232E+03 -.737E+02 -.133E+02 0.237E+03 0.634E+01 0.150E+01 -.495E+01 -.168E-03 -.342E-05 0.118E-02 0.386E+02 0.632E+01 -.125E+02 -.453E+02 -.718E+01 0.807E+01 0.656E+01 0.875E+00 0.442E+01 -.232E-04 0.380E-04 -.157E-02 -.679E+02 0.142E+02 -.224E+03 0.747E+02 -.166E+02 0.228E+03 -.688E+01 0.231E+01 -.379E+01 0.169E-03 0.140E-04 0.104E-02 -.312E+02 0.126E+02 -.146E+02 0.372E+02 -.143E+02 0.105E+02 -.604E+01 0.175E+01 0.421E+01 -.621E-05 -.876E-05 -.151E-02 -.679E+02 0.142E+02 -.224E+03 0.747E+02 -.166E+02 0.228E+03 -.688E+01 0.231E+01 -.379E+01 0.170E-03 0.158E-04 0.104E-02 -.312E+02 0.126E+02 -.146E+02 0.372E+02 -.143E+02 0.105E+02 -.604E+01 0.175E+01 0.421E+01 -.135E-05 0.112E-04 -.144E-02 ----------------------------------------------------------------------------------------------- -.259E+02 0.906E+02 0.800E+02 0.256E-12 0.291E-12 0.771E-12 0.259E+02 -.906E+02 -.799E+02 0.200E-02 0.555E-03 -.895E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11762 -0.12111 15.17083 0.131191 0.126941 -0.198172 3.48762 4.82919 15.17083 0.131191 0.126941 -0.198172 6.76571 9.13389 21.17403 0.058301 0.068486 -0.221291 3.16048 4.18359 21.17403 0.058301 0.068486 -0.221291 3.15943 8.06119 18.72404 0.115180 -0.231620 0.126955 3.87819 1.77263 12.52479 -0.087941 0.022431 -0.079357 6.76467 3.11089 18.72404 0.115180 -0.231620 0.126955 0.27296 6.72292 12.52479 -0.087941 0.022431 -0.079357 0.81711 2.28499 18.73972 -0.179837 0.042821 -0.128926 6.46858 7.78657 12.34164 0.062921 -0.042709 0.061690 4.42235 7.23528 18.73972 -0.179837 0.042821 -0.128926 2.86334 2.83628 12.34164 0.062921 -0.042709 0.061690 3.08738 8.76410 20.07375 -0.047986 0.144515 0.386926 3.86293 0.78134 11.47647 0.044083 -0.115756 -0.035975 6.69261 3.81381 20.07375 -0.047986 0.144515 0.386926 0.25769 5.73163 11.47647 0.044083 -0.115756 -0.035975 3.18047 9.02193 17.64487 0.086070 0.059544 -0.097731 3.59084 1.08367 13.89745 0.090278 0.006707 0.109993 6.78570 4.07164 17.64487 0.086070 0.059544 -0.097731 -0.01440 6.03396 13.89745 0.090278 0.006707 0.109993 1.99008 7.13272 18.67321 0.068934 0.002256 -0.199976 5.23889 2.41412 12.68274 -0.024455 -0.035305 0.030184 5.59532 2.18243 18.67321 0.068934 0.002256 -0.199976 1.63366 7.36441 12.68274 -0.024455 -0.035305 0.030184 1.38581 0.80818 16.35984 0.081930 -0.012078 0.037131 5.37136 8.98378 14.31821 0.080599 0.092829 0.064191 4.99104 5.75848 16.35984 0.081930 -0.012078 0.037131 1.76612 4.03349 14.31821 0.080599 0.092829 0.064191 2.29242 4.88912 16.99839 -0.089492 0.130822 -0.091278 4.82890 4.82974 13.68352 -0.005935 -0.031176 0.185475 5.89766 -0.06118 16.99839 -0.089492 0.130822 -0.091278 1.22366 9.78003 13.68352 -0.005935 -0.031176 0.185475 0.59819 7.85464 15.74204 -0.033634 -0.042650 0.074308 6.70032 1.93175 14.73300 -0.108677 0.119610 -0.065171 4.20343 2.90435 15.74204 -0.033634 -0.042650 0.074308 3.09509 6.88205 14.73300 -0.108677 0.119610 -0.065171 1.09453 0.50068 20.55000 0.050923 0.180048 -0.068851 1.15301 8.05625 22.40844 -0.040688 -0.157164 -0.430271 4.69976 5.45097 20.55000 0.050923 0.180048 -0.068851 4.75825 3.10596 22.40844 -0.040688 -0.157164 -0.430271 1.55995 5.35920 20.61009 0.136596 -0.081467 0.104195 1.96476 2.64655 21.99566 0.031138 0.001550 0.041036 5.16518 0.40891 20.61009 0.136596 -0.081467 0.104195 5.56999 7.59684 21.99566 0.031138 0.001550 0.041036 3.13011 5.28440 23.02767 0.044708 -0.017612 0.124861 3.27632 3.07585 19.50263 0.009283 -0.046595 0.052657 6.73535 0.33411 23.02767 0.044708 -0.017612 0.124861 6.88156 8.02614 19.50263 0.009283 -0.046595 0.052657 1.22394 1.36319 17.14758 -0.042303 -0.035453 -0.037329 5.71933 8.52796 13.46362 -0.034268 -0.060458 0.025754 4.82917 6.31348 17.14758 -0.042303 -0.035453 -0.037329 2.11410 3.57766 13.46362 -0.034268 -0.060458 0.025754 2.13957 0.22909 16.58685 -0.069832 0.005529 0.043424 4.71702 9.69887 14.04900 -0.068562 -0.043939 -0.008014 5.74481 5.17938 16.58685 -0.069832 0.005529 0.043424 1.11178 4.74857 14.04900 -0.068562 -0.043939 -0.008014 1.41137 4.52244 16.78156 0.028053 -0.039510 -0.040383 5.70342 5.31748 13.73228 -0.099043 -0.083410 -0.040783 5.01660 9.47273 16.78156 0.028053 -0.039510 -0.040383 2.09819 0.36719 13.73228 -0.099043 -0.083410 -0.040783 2.10309 5.80658 17.29657 0.016539 -0.112007 -0.012511 4.98239 3.97622 13.18742 0.092382 0.136546 -0.151581 5.70832 0.85628 17.29657 0.016539 -0.112007 -0.012511 1.37715 8.92652 13.18742 0.092382 0.136546 -0.151581 1.54804 7.78741 15.47112 -0.025172 -0.034881 0.093567 6.19927 2.05376 13.83448 -0.055444 -0.030133 0.115403 5.15327 2.83711 15.47112 -0.025172 -0.034881 0.093567 2.59403 7.00406 13.83448 -0.055444 -0.030133 0.115403 0.20007 7.14258 15.13883 -0.014905 0.006158 -0.121928 0.31714 2.45852 14.63763 -0.059410 -0.052707 -0.018279 3.80530 2.19228 15.13883 -0.014905 0.006158 -0.121928 3.92238 7.40882 14.63763 -0.059410 -0.052707 -0.018279 0.90119 1.13141 19.75765 -0.022096 -0.081206 0.152758 0.84345 7.12319 22.37172 0.125527 0.181567 -0.032161 4.50643 6.08171 19.75765 -0.022096 -0.081206 0.152758 4.44868 2.17290 22.37172 0.125527 0.181567 -0.032161 1.88150 9.84118 20.25004 -0.018145 -0.089167 0.099009 1.99126 8.04726 21.89338 -0.052540 0.019398 -0.139024 5.48674 4.89089 20.25004 -0.018145 -0.089167 0.099009 5.59649 3.09697 21.89338 -0.052540 0.019398 -0.139024 0.76539 4.79614 20.37048 -0.098393 -0.063077 -0.001125 1.13639 2.82677 22.47455 -0.010576 -0.010711 -0.001086 4.37063 -0.15416 20.37048 -0.098393 -0.063077 -0.001125 4.74162 7.77707 22.47455 -0.010576 -0.010711 -0.001086 1.69982 5.96586 19.82259 0.132872 0.101364 0.131361 1.75267 1.85144 21.41609 -0.088042 -0.009860 0.041420 5.30506 1.01557 19.82259 0.132872 0.101364 0.131361 5.35791 6.80174 21.41609 -0.088042 -0.009860 0.041420 2.38590 5.09047 23.63276 0.092444 0.080662 0.001360 2.46729 2.96342 18.95015 -0.075366 0.032089 0.000180 5.99114 0.14018 23.63276 0.092444 0.080662 0.001360 6.07253 7.91372 18.95015 -0.075366 0.032089 0.000180 0.33423 0.05007 23.50422 -0.131467 -0.031312 0.004146 0.46415 7.79615 18.94688 0.004259 0.030090 0.113222 3.93946 5.00036 23.50422 -0.131467 -0.031312 0.004146 4.06938 2.84586 18.94688 0.004259 0.030090 0.113222 ----------------------------------------------------------------------------------- total drift: -0.005295 -0.000457 0.002949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6368250634 eV energy without entropy= -503.6150460340 energy(sigma->0) = -503.62593555 d Force = 0.5242589E-01[ 0.396E-01, 0.653E-01] d Energy = 0.5241244E-01 0.134E-04 d Force =-0.9743074E+01[-0.959E+01,-0.990E+01] d Ewald =-0.9743090E+01 0.156E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052412 1 .order -0.052426 -0.065263 -0.039589 (g-gl).g = 0.248E+00 g.g = 0.267E+00 gl.gl = 0.312E+00 g(Force) = 0.267E+00 g(Stress)= 0.000E+00 ortho =-0.658E-02 gamma = 0.79227 trial = 0.24918 opt step = 0.63340 (harmonic = 0.63340) maximal distance =0.04220485 next E = -503.667360 (d E = -0.08295) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4904397E-01 (-0.4029231E+01) number of electron 320.0000020 magnetization augmentation part 24.2713883 magnetization free energy = -0.498494458875E+03 energy without entropy= -0.498473285062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7897178E-01 (-0.8815651E-01) number of electron 320.0000020 magnetization augmentation part 24.2717799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.498573430657E+03 energy without entropy= -0.498552182714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4963738E-02 (-0.1505259E-02) number of electron 320.0000020 magnetization augmentation part 24.2706199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 1.0396 1.6417 free energy = -0.498568466918E+03 energy without entropy= -0.498547477657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3295463E-02 (-0.3282215E-02) number of electron 320.0000020 magnetization augmentation part 24.2705834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.7682 1.0261 0.2511 free energy = -0.498571762381E+03 energy without entropy= -0.498553324427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3398593E-02 (-0.6197317E-02) number of electron 320.0000020 magnetization augmentation part 24.2706648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.1681 1.0210 1.0210 0.1435 free energy = -0.498568363788E+03 energy without entropy= -0.498548333686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1254001E-02 (-0.1189539E-02) number of electron 320.0000020 magnetization augmentation part 24.2707050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 2.3887 1.0753 1.0753 0.8272 0.1408 free energy = -0.498567109787E+03 energy without entropy= -0.498546228593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7092714E-04 (-0.1070560E-03) number of electron 320.0000020 magnetization augmentation part 24.2705366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.5848 1.1920 1.1920 0.8838 0.8838 0.1406 free energy = -0.498567038860E+03 energy without entropy= -0.498546098602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1608502E-04 (-0.1866230E-04) number of electron 320.0000020 magnetization augmentation part 24.2705700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 2.7465 1.8355 0.9612 0.9612 1.1088 0.8899 0.1406 free energy = -0.498567022775E+03 energy without entropy= -0.498546084694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8541501E-06 (-0.1079615E-04) number of electron 320.0000020 magnetization augmentation part 24.2705636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 2.6944 2.0640 1.1332 1.1332 0.9163 0.9163 0.9313 0.1406 free energy = -0.498567021921E+03 energy without entropy= -0.498546083542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6732011E-05 (-0.5272921E-05) number of electron 320.0000020 magnetization augmentation part 24.2705636 magnetization free energy = -0.498567028653E+03 energy without entropy= -0.498546088419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5721 2 -41.5720 3 -44.7448 4 -44.7448 5 -99.8832 6 -96.0814 7 -99.8832 8 -96.0819 9 -79.7066 10 -75.8401 11 -79.7066 12 -75.8394 13 -79.7043 14 -75.4075 15 -79.7043 16 -75.4082 17 -79.2007 18 -76.2419 19 -79.2007 20 -76.2421 21 -79.6544 22 -76.0295 23 -79.6544 24 -76.0300 25 -78.4640 26 -77.0712 27 -78.4640 28 -77.0711 29 -78.8105 30 -76.3994 31 -78.8105 32 -76.3995 33 -77.4860 34 -77.4652 35 -77.4859 36 -77.4653 37 -80.4885 38 -81.2840 39 -80.4885 40 -81.2840 41 -80.1512 42 -81.1097 43 -80.1512 44 -81.1097 45 -81.8203 46 -79.9506 47 -81.8203 48 -79.9506 49 -42.3698 50 -39.6201 51 -42.3699 52 -39.6199 53 -42.2537 54 -40.2833 55 -42.2537 56 -40.2833 57 -42.5155 58 -39.7034 59 -42.5155 60 -39.7033 61 -42.5008 62 -39.6145 63 -42.5008 64 -39.6147 65 -41.1794 66 -39.9165 67 -41.1793 68 -39.9167 69 -40.3205 70 -41.1448 71 -40.3204 72 -41.1449 73 -43.2956 74 -44.9356 75 -43.2956 76 -44.9356 77 -43.4594 78 -44.7672 79 -43.4594 80 -44.7672 81 -43.3174 82 -45.1700 83 -43.3174 84 -45.1700 85 -43.2504 86 -44.0262 87 -43.2504 88 -44.0262 89 -45.6080 90 -43.3484 91 -45.6080 92 -43.3484 93 -45.4231 94 -43.1810 95 -45.4231 96 -43.1810 E-fermi : -1.9242 XC(G=0): -4.3638 alpha+bet : -3.1374 Fermi energy: -1.9241982792 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3370 2.00000 2 -28.3207 2.00000 3 -26.4954 2.00000 4 -26.4791 2.00000 5 -25.9227 2.00000 6 -25.9196 2.00000 7 -25.7711 2.00000 8 -25.7496 2.00000 9 -25.1063 2.00000 10 -25.0081 2.00000 11 -24.8312 2.00000 12 -24.7945 2.00000 13 -24.5872 2.00000 14 -24.5656 2.00000 15 -24.5560 2.00000 16 -24.5381 2.00000 17 -24.1939 2.00000 18 -24.1863 2.00000 19 -24.1327 2.00000 20 -24.1217 2.00000 21 -23.9533 2.00000 22 -23.8233 2.00000 23 -23.5188 2.00000 24 -23.4929 2.00000 25 -23.2045 2.00000 26 -23.1899 2.00000 27 -22.2303 2.00000 28 -22.2138 2.00000 29 -21.9102 2.00000 30 -21.9063 2.00000 31 -21.6377 2.00000 32 -21.5507 2.00000 33 -21.1338 2.00000 34 -21.0157 2.00000 35 -20.4346 2.00000 36 -20.3594 2.00000 37 -20.3406 2.00000 38 -20.3328 2.00000 39 -20.2509 2.00000 40 -20.1507 2.00000 41 -14.6409 2.00000 42 -14.3025 2.00000 43 -14.2731 2.00000 44 -14.1663 2.00000 45 -13.7564 2.00000 46 -13.6567 2.00000 47 -13.5360 2.00000 48 -13.4519 2.00000 49 -13.2845 2.00000 50 -13.0850 2.00000 51 -13.0611 2.00000 52 -12.7429 2.00000 53 -12.5218 2.00000 54 -12.3524 2.00000 55 -11.8746 2.00000 56 -11.7839 2.00000 57 -11.6961 2.00000 58 -11.5243 2.00000 59 -11.3982 2.00000 60 -11.3757 2.00000 61 -11.3189 2.00000 62 -11.2497 2.00000 63 -11.1706 2.00000 64 -11.0160 2.00000 65 -11.0062 2.00000 66 -10.8618 2.00000 67 -10.7342 2.00000 68 -10.6088 2.00000 69 -10.5682 2.00000 70 -10.4108 2.00000 71 -10.3320 2.00000 72 -10.2898 2.00000 73 -10.0590 2.00000 74 -10.0509 2.00000 75 -9.9875 2.00000 76 -9.9460 2.00000 77 -9.8848 2.00000 78 -9.8262 2.00000 79 -9.6643 2.00000 80 -9.6070 2.00000 81 -9.5804 2.00000 82 -9.5454 2.00000 83 -9.4493 2.00000 84 -9.4385 2.00000 85 -9.1514 2.00000 86 -8.7704 2.00000 87 -8.6806 2.00000 88 -8.6440 2.00000 89 -8.6303 2.00000 90 -8.5504 2.00000 91 -8.5255 2.00000 92 -8.4234 2.00000 93 -8.2857 2.00000 94 -8.2724 2.00000 95 -8.2639 2.00000 96 -8.1624 2.00000 97 -8.1353 2.00000 98 -8.0441 2.00000 99 -7.9945 2.00000 100 -7.9682 2.00000 101 -7.9311 2.00000 102 -7.8774 2.00000 103 -7.8740 2.00000 104 -7.7786 2.00000 105 -7.7673 2.00000 106 -7.7166 2.00000 107 -7.7012 2.00000 108 -7.6061 2.00000 109 -7.5791 2.00000 110 -7.5772 2.00000 111 -7.4379 2.00000 112 -7.3698 2.00000 113 -7.3599 2.00000 114 -7.3086 2.00000 115 -7.1631 2.00000 116 -6.9867 2.00000 117 -6.9174 2.00000 118 -6.8165 2.00000 119 -6.7433 2.00000 120 -6.7094 2.00000 121 -6.7067 2.00000 122 -6.6712 2.00000 123 -6.4171 2.00000 124 -6.3797 2.00000 125 -6.3492 2.00000 126 -6.0953 2.00000 127 -6.0403 2.00000 128 -6.0180 2.00000 129 -5.8863 2.00000 130 -5.8773 2.00000 131 -5.8609 2.00000 132 -5.8491 2.00000 133 -5.6439 2.00000 134 -5.5640 2.00000 135 -5.3167 2.00000 136 -5.2968 2.00000 137 -4.9871 2.00000 138 -4.9279 2.00000 139 -4.8741 2.00000 140 -4.6934 2.00000 141 -4.6190 2.00000 142 -4.4377 2.00000 143 -4.4367 2.00000 144 -4.3556 2.00000 145 -4.2592 2.00000 146 -4.2493 2.00000 147 -3.9731 2.00000 148 -3.8987 2.00000 149 -3.8728 2.00000 150 -3.8540 2.00000 151 -3.7748 2.00000 152 -3.7580 2.00000 153 -3.3755 2.00000 154 -3.3437 2.00000 155 -2.5194 2.00000 156 -2.4353 2.00000 157 -2.2124 2.00000 158 -2.1523 2.00000 159 -2.1476 2.00000 160 -1.9871 1.92470 161 -1.9549 1.61498 162 -0.9472 0.00000 163 -0.3625 0.00000 164 -0.1076 0.00000 165 0.5984 0.00000 166 0.8457 0.00000 167 1.0206 0.00000 168 1.3198 0.00000 169 1.4682 0.00000 170 1.6012 0.00000 171 1.8186 0.00000 172 1.9943 0.00000 173 2.1582 0.00000 174 2.2566 0.00000 175 2.3648 0.00000 176 2.3893 0.00000 177 2.6253 0.00000 178 2.7317 0.00000 179 2.8402 0.00000 180 2.8528 0.00000 181 2.9841 0.00000 182 3.0656 0.00000 183 3.0923 0.00000 184 3.2644 0.00000 185 3.2698 0.00000 186 3.3576 0.00000 187 3.5144 0.00000 188 3.5403 0.00000 189 3.7215 0.00000 190 3.7598 0.00000 191 3.8151 0.00000 192 3.9712 0.00000 193 4.0358 0.00000 194 4.0639 0.00000 195 4.1325 0.00000 196 4.1979 0.00000 197 4.2061 0.00000 198 4.2332 0.00000 199 4.2448 0.00000 200 4.4502 0.00000 201 4.5221 0.00000 202 4.5613 0.00000 203 4.6437 0.00000 204 4.6965 0.00000 205 4.7551 0.00000 206 4.7836 0.00000 207 4.9671 0.00000 208 4.9982 0.00000 209 5.1630 0.00000 210 5.2655 0.00000 211 5.2807 0.00000 212 5.2977 0.00000 213 5.3323 0.00000 214 5.5096 0.00000 215 5.5157 0.00000 216 5.5516 0.00000 217 5.5729 0.00000 218 5.6161 0.00000 219 5.6835 0.00000 220 5.7101 0.00000 221 5.7193 0.00000 222 5.7712 0.00000 223 5.8923 0.00000 224 5.9028 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3308 2.00000 2 -28.3226 2.00000 3 -26.4911 2.00000 4 -26.4830 2.00000 5 -25.9202 2.00000 6 -25.9185 2.00000 7 -25.7690 2.00000 8 -25.7580 2.00000 9 -25.0825 2.00000 10 -25.0353 2.00000 11 -24.8616 2.00000 12 -24.8297 2.00000 13 -24.6101 2.00000 14 -24.5959 2.00000 15 -24.5509 2.00000 16 -24.5420 2.00000 17 -24.1767 2.00000 18 -24.1742 2.00000 19 -24.0975 2.00000 20 -24.0758 2.00000 21 -23.9072 2.00000 22 -23.8334 2.00000 23 -23.5193 2.00000 24 -23.5063 2.00000 25 -23.1976 2.00000 26 -23.1900 2.00000 27 -22.2243 2.00000 28 -22.2155 2.00000 29 -21.9297 2.00000 30 -21.9260 2.00000 31 -21.5997 2.00000 32 -21.5557 2.00000 33 -21.1027 2.00000 34 -21.0460 2.00000 35 -20.4264 2.00000 36 -20.3905 2.00000 37 -20.3299 2.00000 38 -20.3267 2.00000 39 -20.2237 2.00000 40 -20.1719 2.00000 41 -14.6325 2.00000 42 -14.4448 2.00000 43 -14.2953 2.00000 44 -14.2809 2.00000 45 -13.6989 2.00000 46 -13.6339 2.00000 47 -13.5792 2.00000 48 -13.5141 2.00000 49 -13.2187 2.00000 50 -13.1250 2.00000 51 -12.8916 2.00000 52 -12.7805 2.00000 53 -12.6611 2.00000 54 -12.2988 2.00000 55 -11.8990 2.00000 56 -11.8795 2.00000 57 -11.5202 2.00000 58 -11.4797 2.00000 59 -11.3993 2.00000 60 -11.3175 2.00000 61 -11.2361 2.00000 62 -11.1257 2.00000 63 -11.0261 2.00000 64 -10.9330 2.00000 65 -10.8844 2.00000 66 -10.8456 2.00000 67 -10.8046 2.00000 68 -10.7210 2.00000 69 -10.5737 2.00000 70 -10.5314 2.00000 71 -10.3419 2.00000 72 -10.3290 2.00000 73 -10.0486 2.00000 74 -10.0185 2.00000 75 -10.0124 2.00000 76 -9.9040 2.00000 77 -9.8147 2.00000 78 -9.7885 2.00000 79 -9.7513 2.00000 80 -9.6572 2.00000 81 -9.5466 2.00000 82 -9.5038 2.00000 83 -9.4503 2.00000 84 -9.4241 2.00000 85 -9.1015 2.00000 86 -8.8187 2.00000 87 -8.7369 2.00000 88 -8.6740 2.00000 89 -8.6389 2.00000 90 -8.5838 2.00000 91 -8.4984 2.00000 92 -8.3739 2.00000 93 -8.3594 2.00000 94 -8.2670 2.00000 95 -8.1973 2.00000 96 -8.1721 2.00000 97 -8.1142 2.00000 98 -8.1089 2.00000 99 -8.0127 2.00000 100 -8.0109 2.00000 101 -7.9782 2.00000 102 -7.9222 2.00000 103 -7.8713 2.00000 104 -7.8531 2.00000 105 -7.7604 2.00000 106 -7.6880 2.00000 107 -7.6525 2.00000 108 -7.6248 2.00000 109 -7.5540 2.00000 110 -7.5267 2.00000 111 -7.4780 2.00000 112 -7.4431 2.00000 113 -7.3836 2.00000 114 -7.3832 2.00000 115 -7.0694 2.00000 116 -7.0124 2.00000 117 -6.8423 2.00000 118 -6.8251 2.00000 119 -6.7435 2.00000 120 -6.7251 2.00000 121 -6.7101 2.00000 122 -6.6914 2.00000 123 -6.3892 2.00000 124 -6.3779 2.00000 125 -6.2147 2.00000 126 -6.1497 2.00000 127 -6.1248 2.00000 128 -6.0595 2.00000 129 -5.9432 2.00000 130 -5.9278 2.00000 131 -5.8517 2.00000 132 -5.8487 2.00000 133 -5.6560 2.00000 134 -5.5970 2.00000 135 -5.2915 2.00000 136 -5.2765 2.00000 137 -5.0024 2.00000 138 -4.9600 2.00000 139 -4.8747 2.00000 140 -4.7993 2.00000 141 -4.5381 2.00000 142 -4.4762 2.00000 143 -4.3930 2.00000 144 -4.3318 2.00000 145 -4.2863 2.00000 146 -4.2713 2.00000 147 -3.9499 2.00000 148 -3.9251 2.00000 149 -3.8615 2.00000 150 -3.8417 2.00000 151 -3.7837 2.00000 152 -3.7732 2.00000 153 -3.3634 2.00000 154 -3.3460 2.00000 155 -2.4927 2.00000 156 -2.4518 2.00000 157 -2.1914 2.00000 158 -2.1601 2.00000 159 -1.9842 1.91053 160 -1.9678 1.78214 161 -1.7755 0.00003 162 -0.9558 0.00000 163 -0.3487 0.00000 164 0.0774 0.00000 165 0.1185 0.00000 166 0.5824 0.00000 167 0.8289 0.00000 168 1.2320 0.00000 169 1.3339 0.00000 170 1.7774 0.00000 171 1.9988 0.00000 172 2.0782 0.00000 173 2.3150 0.00000 174 2.3724 0.00000 175 2.5571 0.00000 176 2.5720 0.00000 177 2.6728 0.00000 178 2.7662 0.00000 179 2.9128 0.00000 180 2.9849 0.00000 181 3.0362 0.00000 182 3.1772 0.00000 183 3.1778 0.00000 184 3.2876 0.00000 185 3.3056 0.00000 186 3.4078 0.00000 187 3.4455 0.00000 188 3.4890 0.00000 189 3.5649 0.00000 190 3.6714 0.00000 191 3.7954 0.00000 192 3.8825 0.00000 193 3.9322 0.00000 194 4.0236 0.00000 195 4.0273 0.00000 196 4.1896 0.00000 197 4.1930 0.00000 198 4.3042 0.00000 199 4.3595 0.00000 200 4.4583 0.00000 201 4.4786 0.00000 202 4.5862 0.00000 203 4.6523 0.00000 204 4.6696 0.00000 205 4.8254 0.00000 206 4.8507 0.00000 207 4.9268 0.00000 208 5.0050 0.00000 209 5.0136 0.00000 210 5.2175 0.00000 211 5.2404 0.00000 212 5.3296 0.00000 213 5.3441 0.00000 214 5.3877 0.00000 215 5.4901 0.00000 216 5.5325 0.00000 217 5.5372 0.00000 218 5.6062 0.00000 219 5.6548 0.00000 220 5.7689 0.00000 221 5.8415 0.00000 222 5.8516 0.00000 223 5.9257 0.00000 224 5.9579 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3289 2.00000 2 -28.3289 2.00000 3 -26.4873 2.00000 4 -26.4873 2.00000 5 -25.9217 2.00000 6 -25.9216 2.00000 7 -25.7601 2.00000 8 -25.7601 2.00000 9 -25.0565 2.00000 10 -25.0565 2.00000 11 -24.8137 2.00000 12 -24.8137 2.00000 13 -24.5786 2.00000 14 -24.5786 2.00000 15 -24.5474 2.00000 16 -24.5468 2.00000 17 -24.1881 2.00000 18 -24.1881 2.00000 19 -24.1393 2.00000 20 -24.1393 2.00000 21 -23.8727 2.00000 22 -23.8727 2.00000 23 -23.5079 2.00000 24 -23.5079 2.00000 25 -23.1980 2.00000 26 -23.1980 2.00000 27 -22.2226 2.00000 28 -22.2225 2.00000 29 -21.9088 2.00000 30 -21.9087 2.00000 31 -21.5929 2.00000 32 -21.5928 2.00000 33 -21.0812 2.00000 34 -21.0811 2.00000 35 -20.3948 2.00000 36 -20.3943 2.00000 37 -20.3307 2.00000 38 -20.3304 2.00000 39 -20.2033 2.00000 40 -20.2032 2.00000 41 -14.4592 2.00000 42 -14.4592 2.00000 43 -14.2881 2.00000 44 -14.2881 2.00000 45 -13.6822 2.00000 46 -13.6822 2.00000 47 -13.4904 2.00000 48 -13.4904 2.00000 49 -13.0765 2.00000 50 -13.0765 2.00000 51 -12.8797 2.00000 52 -12.8797 2.00000 53 -12.6496 2.00000 54 -12.6496 2.00000 55 -11.6745 2.00000 56 -11.6745 2.00000 57 -11.5616 2.00000 58 -11.5616 2.00000 59 -11.4778 2.00000 60 -11.4778 2.00000 61 -11.2958 2.00000 62 -11.2958 2.00000 63 -10.9610 2.00000 64 -10.9610 2.00000 65 -10.8512 2.00000 66 -10.8512 2.00000 67 -10.8002 2.00000 68 -10.8000 2.00000 69 -10.6860 2.00000 70 -10.6860 2.00000 71 -10.3103 2.00000 72 -10.3103 2.00000 73 -10.0678 2.00000 74 -10.0676 2.00000 75 -9.9037 2.00000 76 -9.9037 2.00000 77 -9.6955 2.00000 78 -9.6954 2.00000 79 -9.6488 2.00000 80 -9.6487 2.00000 81 -9.6089 2.00000 82 -9.6089 2.00000 83 -9.4860 2.00000 84 -9.4860 2.00000 85 -8.9837 2.00000 86 -8.9836 2.00000 87 -8.6694 2.00000 88 -8.6694 2.00000 89 -8.5669 2.00000 90 -8.5669 2.00000 91 -8.4111 2.00000 92 -8.4111 2.00000 93 -8.3432 2.00000 94 -8.3432 2.00000 95 -8.2099 2.00000 96 -8.2099 2.00000 97 -8.0700 2.00000 98 -8.0699 2.00000 99 -8.0311 2.00000 100 -8.0311 2.00000 101 -7.8679 2.00000 102 -7.8679 2.00000 103 -7.8001 2.00000 104 -7.8001 2.00000 105 -7.7256 2.00000 106 -7.7256 2.00000 107 -7.6195 2.00000 108 -7.6193 2.00000 109 -7.5622 2.00000 110 -7.5621 2.00000 111 -7.4340 2.00000 112 -7.4340 2.00000 113 -7.3777 2.00000 114 -7.3777 2.00000 115 -7.1301 2.00000 116 -7.1299 2.00000 117 -6.8660 2.00000 118 -6.8660 2.00000 119 -6.7572 2.00000 120 -6.7571 2.00000 121 -6.6597 2.00000 122 -6.6596 2.00000 123 -6.4010 2.00000 124 -6.4010 2.00000 125 -6.1574 2.00000 126 -6.1573 2.00000 127 -6.0424 2.00000 128 -6.0424 2.00000 129 -5.8924 2.00000 130 -5.8924 2.00000 131 -5.8563 2.00000 132 -5.8563 2.00000 133 -5.6027 2.00000 134 -5.6027 2.00000 135 -5.3104 2.00000 136 -5.3104 2.00000 137 -4.9578 2.00000 138 -4.9577 2.00000 139 -4.7615 2.00000 140 -4.7614 2.00000 141 -4.5375 2.00000 142 -4.5374 2.00000 143 -4.3876 2.00000 144 -4.3875 2.00000 145 -4.2809 2.00000 146 -4.2807 2.00000 147 -3.9332 2.00000 148 -3.9329 2.00000 149 -3.8444 2.00000 150 -3.8440 2.00000 151 -3.7881 2.00000 152 -3.7878 2.00000 153 -3.3565 2.00000 154 -3.3564 2.00000 155 -2.4741 2.00000 156 -2.4737 2.00000 157 -2.1789 2.00000 158 -2.1784 2.00000 159 -1.9744 1.84460 160 -1.9738 1.83965 161 -1.7402 0.00000 162 -1.7402 0.00000 163 0.1801 0.00000 164 0.1801 0.00000 165 0.6416 0.00000 166 0.6416 0.00000 167 1.1963 0.00000 168 1.1963 0.00000 169 1.3449 0.00000 170 1.3449 0.00000 171 1.6307 0.00000 172 1.6307 0.00000 173 2.3547 0.00000 174 2.3547 0.00000 175 2.4558 0.00000 176 2.4558 0.00000 177 2.7025 0.00000 178 2.7025 0.00000 179 2.8726 0.00000 180 2.8726 0.00000 181 3.0590 0.00000 182 3.0590 0.00000 183 3.2080 0.00000 184 3.2080 0.00000 185 3.3421 0.00000 186 3.3421 0.00000 187 3.4760 0.00000 188 3.4760 0.00000 189 3.7549 0.00000 190 3.7550 0.00000 191 3.9430 0.00000 192 3.9430 0.00000 193 4.0478 0.00000 194 4.0478 0.00000 195 4.1866 0.00000 196 4.1866 0.00000 197 4.3206 0.00000 198 4.3207 0.00000 199 4.4063 0.00000 200 4.4063 0.00000 201 4.5884 0.00000 202 4.5885 0.00000 203 4.6593 0.00000 204 4.6594 0.00000 205 4.8066 0.00000 206 4.8066 0.00000 207 4.8817 0.00000 208 4.8817 0.00000 209 5.0453 0.00000 210 5.0453 0.00000 211 5.2275 0.00000 212 5.2275 0.00000 213 5.3006 0.00000 214 5.3006 0.00000 215 5.4074 0.00000 216 5.4075 0.00000 217 5.4746 0.00000 218 5.4747 0.00000 219 5.7041 0.00000 220 5.7042 0.00000 221 5.7422 0.00000 222 5.7423 0.00000 223 5.8887 0.00000 224 5.8887 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3276 2.00000 2 -28.3257 2.00000 3 -26.4887 2.00000 4 -26.4853 2.00000 5 -25.9302 2.00000 6 -25.9085 2.00000 7 -25.7699 2.00000 8 -25.7581 2.00000 9 -25.0966 2.00000 10 -25.0131 2.00000 11 -24.8957 2.00000 12 -24.7742 2.00000 13 -24.6344 2.00000 14 -24.6040 2.00000 15 -24.5468 2.00000 16 -24.5462 2.00000 17 -24.1839 2.00000 18 -24.1702 2.00000 19 -24.0890 2.00000 20 -24.0866 2.00000 21 -23.8729 2.00000 22 -23.8583 2.00000 23 -23.5172 2.00000 24 -23.5082 2.00000 25 -23.2003 2.00000 26 -23.1878 2.00000 27 -22.2222 2.00000 28 -22.2179 2.00000 29 -21.9379 2.00000 30 -21.9209 2.00000 31 -21.5918 2.00000 32 -21.5549 2.00000 33 -21.1190 2.00000 34 -21.0355 2.00000 35 -20.4326 2.00000 36 -20.3716 2.00000 37 -20.3377 2.00000 38 -20.3242 2.00000 39 -20.2442 2.00000 40 -20.1583 2.00000 41 -14.5995 2.00000 42 -14.4976 2.00000 43 -14.2989 2.00000 44 -14.2784 2.00000 45 -13.6960 2.00000 46 -13.6302 2.00000 47 -13.5708 2.00000 48 -13.5088 2.00000 49 -13.1217 2.00000 50 -13.1024 2.00000 51 -12.8764 2.00000 52 -12.8634 2.00000 53 -12.6215 2.00000 54 -12.5687 2.00000 55 -11.7530 2.00000 56 -11.6881 2.00000 57 -11.5507 2.00000 58 -11.4909 2.00000 59 -11.4818 2.00000 60 -11.3890 2.00000 61 -11.1964 2.00000 62 -11.1400 2.00000 63 -10.9715 2.00000 64 -10.9046 2.00000 65 -10.8739 2.00000 66 -10.8325 2.00000 67 -10.8136 2.00000 68 -10.7337 2.00000 69 -10.6857 2.00000 70 -10.5532 2.00000 71 -10.3369 2.00000 72 -10.3150 2.00000 73 -10.0313 2.00000 74 -10.0180 2.00000 75 -9.9850 2.00000 76 -9.9498 2.00000 77 -9.7841 2.00000 78 -9.7461 2.00000 79 -9.7152 2.00000 80 -9.6317 2.00000 81 -9.6138 2.00000 82 -9.5030 2.00000 83 -9.4883 2.00000 84 -9.3445 2.00000 85 -9.0934 2.00000 86 -9.0169 2.00000 87 -8.7222 2.00000 88 -8.6438 2.00000 89 -8.6042 2.00000 90 -8.5941 2.00000 91 -8.4527 2.00000 92 -8.4501 2.00000 93 -8.2958 2.00000 94 -8.2883 2.00000 95 -8.2285 2.00000 96 -8.1659 2.00000 97 -8.1350 2.00000 98 -8.0663 2.00000 99 -8.0642 2.00000 100 -7.9993 2.00000 101 -7.9415 2.00000 102 -7.9272 2.00000 103 -7.8375 2.00000 104 -7.8126 2.00000 105 -7.7052 2.00000 106 -7.6347 2.00000 107 -7.6192 2.00000 108 -7.5686 2.00000 109 -7.5480 2.00000 110 -7.5433 2.00000 111 -7.4949 2.00000 112 -7.4713 2.00000 113 -7.4429 2.00000 114 -7.3453 2.00000 115 -7.1939 2.00000 116 -7.0819 2.00000 117 -6.9031 2.00000 118 -6.8087 2.00000 119 -6.7796 2.00000 120 -6.7303 2.00000 121 -6.6839 2.00000 122 -6.6278 2.00000 123 -6.3772 2.00000 124 -6.3257 2.00000 125 -6.2102 2.00000 126 -6.1536 2.00000 127 -6.1140 2.00000 128 -6.1125 2.00000 129 -5.9393 2.00000 130 -5.9388 2.00000 131 -5.8578 2.00000 132 -5.8339 2.00000 133 -5.6751 2.00000 134 -5.5668 2.00000 135 -5.2840 2.00000 136 -5.2740 2.00000 137 -4.9878 2.00000 138 -4.9606 2.00000 139 -4.8516 2.00000 140 -4.8142 2.00000 141 -4.5268 2.00000 142 -4.5076 2.00000 143 -4.3738 2.00000 144 -4.3713 2.00000 145 -4.2915 2.00000 146 -4.2448 2.00000 147 -3.9469 2.00000 148 -3.9258 2.00000 149 -3.8631 2.00000 150 -3.8426 2.00000 151 -3.7942 2.00000 152 -3.7750 2.00000 153 -3.3671 2.00000 154 -3.3357 2.00000 155 -2.5032 2.00000 156 -2.4487 2.00000 157 -2.1837 2.00000 158 -2.1598 2.00000 159 -1.9817 1.89589 160 -1.9695 1.79945 161 -1.4363 0.00000 162 -1.3963 0.00000 163 -0.4068 0.00000 164 -0.2779 0.00000 165 0.5724 0.00000 166 0.6589 0.00000 167 1.1640 0.00000 168 1.2714 0.00000 169 1.5861 0.00000 170 1.6639 0.00000 171 1.7782 0.00000 172 1.8154 0.00000 173 2.3447 0.00000 174 2.3889 0.00000 175 2.5291 0.00000 176 2.5299 0.00000 177 2.7149 0.00000 178 2.7436 0.00000 179 2.8340 0.00000 180 2.8453 0.00000 181 3.0434 0.00000 182 3.0734 0.00000 183 3.2183 0.00000 184 3.2461 0.00000 185 3.3116 0.00000 186 3.3719 0.00000 187 3.4915 0.00000 188 3.5059 0.00000 189 3.6134 0.00000 190 3.6856 0.00000 191 3.7338 0.00000 192 3.8829 0.00000 193 3.9645 0.00000 194 3.9812 0.00000 195 4.1312 0.00000 196 4.1528 0.00000 197 4.2404 0.00000 198 4.2777 0.00000 199 4.4137 0.00000 200 4.5204 0.00000 201 4.5499 0.00000 202 4.6164 0.00000 203 4.6790 0.00000 204 4.7996 0.00000 205 4.8500 0.00000 206 4.9042 0.00000 207 4.9608 0.00000 208 5.0068 0.00000 209 5.0304 0.00000 210 5.0974 0.00000 211 5.1987 0.00000 212 5.2586 0.00000 213 5.3183 0.00000 214 5.3213 0.00000 215 5.3640 0.00000 216 5.5141 0.00000 217 5.5817 0.00000 218 5.6050 0.00000 219 5.6455 0.00000 220 5.7362 0.00000 221 5.7373 0.00000 222 5.7945 0.00000 223 5.8899 0.00000 224 5.9328 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.003 -0.002 0.000 0.007 -0.004 9.682 30.959 0.000 0.013 -0.008 0.001 0.027 -0.016 -0.000 0.000 6.913 0.001 -0.001 10.347 0.002 -0.001 0.003 0.013 0.001 6.914 0.001 0.002 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.913 -0.001 0.002 10.346 0.000 0.001 10.347 0.002 -0.001 14.566 0.003 -0.002 0.007 0.027 0.002 10.348 0.002 0.003 14.567 0.003 -0.004 -0.016 -0.001 0.002 10.346 -0.002 0.003 14.563 -0.001 -0.002 -0.005 0.000 0.002 -0.006 0.000 0.002 0.001 0.002 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.003 0.000 -0.006 0.010 0.000 -0.007 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 -0.008 -0.037 0.019 0.000 0.004 -0.003 0.007 0.003 -0.009 -0.012 0.013 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.097 0.000 0.003 -0.010 -0.000 -0.001 0.004 0.001 0.003 -0.002 -0.007 -0.037 0.001 0.000 0.097 -0.007 -0.000 -0.011 0.001 -0.003 0.002 0.001 0.013 -0.010 0.019 -0.001 0.003 -0.007 0.112 -0.001 0.001 -0.012 -0.008 -0.002 0.007 -0.018 -0.001 0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.007 -0.001 0.004 -0.003 -0.008 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.003 -0.000 0.001 0.002 -0.002 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 0.001 0.007 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.012 0.001 -0.002 0.013 -0.018 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.013 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289698 Edisp (eV): -5.09961 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77927.02918 77840.04709-84424.43250 -124.08901 628.36469 73.87363 Hartree 82631.70097 82856.74426-76888.18392 -92.75392 315.07517 106.27918 E(xc) -1468.69885 -1470.55479 -1472.32114 -0.43516 1.69553 -0.18067 Local ************************156976.99784 217.82037 -866.78181 -202.60875 n-local -844.33521 -841.24243 -849.45073 0.32803 2.63000 0.18582 augment 203.60487 214.07181 218.04679 -0.20751 -5.11287 1.59983 Kinetic 6017.79049 6158.38963 6227.49223 -2.26964 -74.61007 22.41371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.53023 -6.70940 -5.90366 -0.00714 0.19235 0.00332 ------------------------------------------------------------------------------------- Total 1.43585 -1.36942 -5.01646 -1.61398 1.45298 1.56608 in kB 1.23943 -1.18209 -4.33022 -1.39319 1.25422 1.35184 external pressure = -1.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.736E+01 -.238E+01 0.141E+03 -.653E+01 0.225E+01 -.143E+03 -.687E+00 0.247E+00 0.125E+01 -.471E-03 0.235E-02 0.108E-04 0.735E+01 -.237E+01 0.141E+03 -.653E+01 0.225E+01 -.143E+03 -.687E+00 0.247E+00 0.125E+01 0.352E-03 -.242E-02 -.808E-03 0.474E+00 0.969E+00 -.277E+03 -.100E+01 -.732E+00 0.276E+03 0.572E+00 -.206E+00 0.147E+01 -.616E-04 0.157E-03 -.351E-02 0.474E+00 0.970E+00 -.277E+03 -.100E+01 -.732E+00 0.276E+03 0.572E+00 -.206E+00 0.147E+01 -.541E-04 0.470E-04 -.356E-02 0.232E+01 -.157E+02 -.279E+03 -.278E+01 0.180E+02 0.275E+03 0.521E+00 -.190E+01 0.443E+01 0.361E-03 0.344E-03 -.130E-01 0.348E+01 0.129E+02 0.988E+03 -.489E+01 -.148E+02 -.994E+03 0.159E+01 0.171E+01 0.589E+01 -.610E-04 0.904E-03 -.822E-02 0.232E+01 -.157E+02 -.279E+03 -.278E+01 0.180E+02 0.275E+03 0.521E+00 -.190E+01 0.443E+01 0.175E-03 -.426E-03 -.141E-01 0.348E+01 0.129E+02 0.987E+03 -.489E+01 -.148E+02 -.994E+03 0.159E+01 0.171E+01 0.589E+01 -.837E-03 0.483E-03 0.218E-01 -.189E+03 0.105E+03 -.255E+03 0.224E+03 -.125E+03 0.252E+03 -.353E+02 0.200E+02 0.302E+01 0.127E-02 -.130E-02 -.154E-01 0.206E+03 -.174E+03 0.109E+04 -.236E+03 0.205E+03 -.111E+04 0.303E+02 -.314E+02 0.141E+02 -.108E-01 0.185E-01 0.820E-02 -.189E+03 0.105E+03 -.255E+03 0.224E+03 -.125E+03 0.252E+03 -.353E+02 0.200E+02 0.302E+01 0.117E-02 -.132E-02 -.141E-01 0.206E+03 -.174E+03 0.109E+04 -.236E+03 0.205E+03 -.111E+04 0.303E+02 -.314E+02 0.141E+02 0.800E-02 -.131E-01 0.527E-02 0.264E+01 -.971E+02 -.807E+03 -.346E+01 0.111E+03 0.842E+03 0.726E+00 -.136E+02 -.344E+02 -.201E-03 0.103E-02 -.159E-01 0.300E+01 0.210E+03 0.128E+04 -.366E+01 -.246E+03 -.132E+04 0.698E+00 0.361E+02 0.395E+02 0.104E-02 0.165E-01 0.147E-01 0.264E+01 -.971E+02 -.807E+03 -.346E+01 0.111E+03 0.842E+03 0.726E+00 -.136E+02 -.344E+02 -.258E-03 0.482E-03 -.162E-01 0.300E+01 0.210E+03 0.128E+04 -.366E+01 -.246E+03 -.132E+04 0.698E+00 0.361E+02 0.395E+02 0.725E-03 -.141E-01 -.126E-02 -.606E+01 -.176E+03 0.125E+03 0.668E+01 0.209E+03 -.162E+03 -.523E+00 -.331E+02 0.372E+02 0.121E-02 0.214E-02 -.135E-01 0.584E+02 0.124E+03 0.520E+03 -.653E+02 -.141E+03 -.490E+03 0.688E+01 0.162E+02 -.299E+02 0.140E-02 0.990E-02 -.106E-01 -.606E+01 -.176E+03 0.125E+03 0.668E+01 0.209E+03 -.162E+03 -.523E+00 -.331E+02 0.372E+02 0.754E-03 -.666E-03 -.143E-01 0.584E+02 0.124E+03 0.520E+03 -.653E+02 -.141E+03 -.490E+03 0.688E+01 0.162E+02 -.299E+02 -.466E-02 -.105E-01 0.220E-01 0.182E+03 0.127E+03 -.238E+03 -.215E+03 -.153E+03 0.232E+03 0.330E+02 0.258E+02 0.540E+01 -.151E-05 -.879E-03 -.139E-01 -.257E+03 -.834E+02 0.101E+04 0.293E+03 0.100E+03 -.102E+04 -.368E+02 -.168E+02 0.491E+01 -.109E-01 -.861E-02 0.356E-02 0.182E+03 0.127E+03 -.238E+03 -.215E+03 -.153E+03 0.232E+03 0.330E+02 0.258E+02 0.540E+01 -.282E-03 -.751E-03 -.156E-01 -.257E+03 -.834E+02 0.101E+04 0.293E+03 0.100E+03 -.102E+04 -.368E+02 -.168E+02 0.491E+01 0.122E-01 0.874E-02 0.120E-01 -.205E+02 -.254E+02 0.225E+03 0.338E+01 0.287E+02 -.261E+03 0.171E+02 -.323E+01 0.359E+02 0.100E-02 0.545E-02 -.715E-02 0.321E+02 0.346E+02 0.565E+03 -.268E+02 -.475E+02 -.537E+03 -.491E+01 0.126E+02 -.277E+02 -.438E-02 0.932E-02 0.427E-02 -.205E+02 -.254E+02 0.225E+03 0.338E+01 0.287E+02 -.261E+03 0.171E+02 -.323E+01 0.359E+02 -.474E-03 -.181E-03 -.460E-02 0.321E+02 0.346E+02 0.565E+03 -.268E+02 -.475E+02 -.537E+03 -.491E+01 0.126E+02 -.277E+02 0.681E-02 -.130E-01 -.333E-03 -.306E+02 0.466E+02 0.644E+02 0.673E+02 -.671E+02 -.621E+02 -.368E+02 0.208E+02 -.247E+01 0.188E-02 -.940E-03 -.826E-02 0.447E+02 -.647E+02 0.784E+03 -.721E+02 0.775E+02 -.780E+03 0.273E+02 -.128E+02 -.468E+01 -.502E-02 -.154E-01 0.677E-02 -.306E+02 0.466E+02 0.644E+02 0.673E+02 -.671E+02 -.621E+02 -.368E+02 0.208E+02 -.247E+01 0.763E-03 0.380E-02 -.860E-02 0.447E+02 -.648E+02 0.784E+03 -.721E+02 0.775E+02 -.780E+03 0.273E+02 -.128E+02 -.468E+01 0.464E-02 0.166E-01 0.580E-02 0.446E+02 -.129E+02 0.204E+03 -.633E+02 0.292E+02 -.176E+03 0.184E+02 -.165E+02 -.281E+02 -.171E-02 0.137E-02 0.301E-02 -.383E+02 -.412E+01 0.501E+03 0.230E+02 -.122E+02 -.477E+03 0.151E+02 0.164E+02 -.245E+02 -.245E-02 0.157E-02 -.423E-02 0.446E+02 -.129E+02 0.204E+03 -.633E+02 0.292E+02 -.176E+03 0.184E+02 -.165E+02 -.281E+02 -.181E-02 -.268E-02 -.998E-02 -.383E+02 -.411E+01 0.501E+03 0.230E+02 -.122E+02 -.477E+03 0.151E+02 0.164E+02 -.245E+02 0.553E-02 -.225E-02 0.857E-02 0.390E+01 0.702E+01 -.753E+03 -.171E+02 -.557E+01 0.780E+03 0.134E+02 -.151E+01 -.269E+02 -.280E-03 -.839E-03 -.134E-01 -.255E+02 -.414E+01 -.108E+04 0.105E+02 0.355E+02 0.111E+04 0.150E+02 -.314E+02 -.241E+02 -.203E-02 -.191E-03 -.188E-02 0.390E+01 0.702E+01 -.753E+03 -.171E+02 -.557E+01 0.780E+03 0.134E+02 -.151E+01 -.269E+02 -.309E-03 -.131E-02 -.133E-01 -.255E+02 -.414E+01 -.108E+04 0.105E+02 0.355E+02 0.111E+04 0.150E+02 -.314E+02 -.241E+02 -.204E-02 -.265E-03 -.202E-02 0.974E+01 -.165E+02 -.784E+03 0.394E+01 0.204E+02 0.813E+03 -.136E+02 -.394E+01 -.291E+02 -.154E-02 -.161E-02 -.107E-01 -.222E+02 0.444E+01 -.103E+04 0.567E+02 0.788E+01 0.103E+04 -.343E+02 -.123E+02 -.257E+01 0.586E-03 0.120E-04 -.668E-02 0.974E+01 -.165E+02 -.784E+03 0.394E+01 0.204E+02 0.813E+03 -.136E+02 -.394E+01 -.291E+02 -.160E-02 -.114E-02 -.109E-01 -.222E+02 0.444E+01 -.103E+04 0.567E+02 0.788E+01 0.103E+04 -.343E+02 -.123E+02 -.257E+01 0.564E-03 0.552E-04 -.649E-02 0.182E+02 -.595E+02 -.107E+04 -.197E+02 0.805E+02 0.103E+04 0.153E+01 -.210E+02 0.366E+02 -.442E-03 0.110E-02 0.736E-03 -.155E+01 0.628E+01 -.474E+03 0.339E+01 -.124E+00 0.502E+03 -.196E+01 -.621E+01 -.285E+02 -.599E-03 -.728E-03 -.150E-01 0.182E+02 -.595E+02 -.107E+04 -.197E+02 0.805E+02 0.103E+04 0.153E+01 -.210E+02 0.366E+02 -.446E-03 0.121E-02 0.716E-03 -.155E+01 0.628E+01 -.474E+03 0.339E+01 -.124E+00 0.502E+03 -.196E+01 -.621E+01 -.285E+02 -.678E-03 -.276E-03 -.141E-01 0.131E+01 -.387E+02 -.382E+02 -.275E+01 0.435E+02 0.445E+02 0.145E+01 -.488E+01 -.637E+01 0.687E-04 0.241E-03 -.196E-02 0.238E+01 0.156E+02 0.173E+03 -.435E+00 -.184E+02 -.178E+03 -.201E+01 0.283E+01 0.505E+01 -.213E-02 0.275E-02 0.243E-02 0.131E+01 -.387E+02 -.382E+02 -.275E+01 0.435E+02 0.445E+02 0.145E+01 -.488E+01 -.637E+01 -.358E-04 -.156E-03 -.151E-02 0.237E+01 0.156E+02 0.173E+03 -.435E+00 -.184E+02 -.178E+03 -.201E+01 0.283E+01 0.505E+01 0.216E-02 -.275E-02 -.409E-03 -.574E+02 0.320E+02 0.157E+02 0.640E+02 -.369E+02 -.138E+02 -.649E+01 0.494E+01 -.179E+01 0.188E-03 0.622E-03 -.136E-02 0.364E+02 -.257E+02 0.125E+03 -.415E+02 0.311E+02 -.127E+03 0.483E+01 -.528E+01 0.195E+01 -.561E-03 0.221E-02 -.414E-03 -.574E+02 0.320E+02 0.157E+02 0.640E+02 -.369E+02 -.138E+02 -.649E+01 0.494E+01 -.179E+01 -.943E-04 -.355E-03 -.113E-02 0.364E+02 -.257E+02 0.125E+03 -.415E+02 0.311E+02 -.127E+03 0.483E+01 -.528E+01 0.195E+01 0.870E-03 -.257E-02 0.168E-02 0.623E+02 0.268E+02 0.421E+02 -.697E+02 -.300E+02 -.442E+02 0.737E+01 0.319E+01 0.201E+01 0.523E-04 -.457E-03 -.144E-02 -.384E+02 -.238E+02 0.121E+03 0.446E+02 0.273E+02 -.120E+03 -.632E+01 -.365E+01 -.397E+00 -.158E-02 -.235E-02 0.201E-02 0.623E+02 0.268E+02 0.421E+02 -.697E+02 -.300E+02 -.442E+02 0.737E+01 0.319E+01 0.201E+01 -.123E-03 0.454E-03 -.146E-02 -.384E+02 -.238E+02 0.121E+03 0.446E+02 0.273E+02 -.120E+03 -.632E+01 -.365E+01 -.397E+00 0.141E-02 0.245E-02 -.202E-03 0.182E+02 -.569E+02 -.103E+02 -.196E+02 0.643E+02 0.128E+02 0.139E+01 -.755E+01 -.243E+01 0.151E-03 -.292E-03 -.160E-02 -.155E+02 0.286E+02 0.179E+03 0.166E+02 -.347E+02 -.183E+03 -.978E+00 0.624E+01 0.371E+01 -.126E-02 -.385E-02 0.715E-03 0.182E+02 -.569E+02 -.103E+02 -.196E+02 0.643E+02 0.128E+02 0.139E+01 -.755E+01 -.243E+01 0.369E-05 0.237E-03 -.203E-02 -.155E+02 0.286E+02 0.179E+03 0.166E+02 -.347E+02 -.183E+03 -.978E+00 0.624E+01 0.371E+01 0.113E-02 0.395E-02 0.151E-02 -.665E+02 -.248E+01 0.666E+02 0.744E+02 0.192E+01 -.687E+02 -.768E+01 0.456E+00 0.208E+01 0.259E-03 0.311E-03 0.822E-03 -.107E+01 -.293E+01 0.165E+03 -.198E+01 0.357E+01 -.171E+03 0.297E+01 -.615E+00 0.536E+01 -.181E-02 0.322E-03 -.134E-02 -.665E+02 -.248E+01 0.666E+02 0.744E+02 0.192E+01 -.687E+02 -.768E+01 0.456E+00 0.208E+01 -.295E-03 -.463E-03 -.160E-02 -.107E+01 -.293E+01 0.165E+03 -.198E+01 0.357E+01 -.171E+03 0.297E+01 -.615E+00 0.536E+01 0.193E-02 -.391E-03 0.279E-02 0.319E+02 0.393E+02 0.815E+02 -.345E+02 -.438E+02 -.854E+02 0.272E+01 0.470E+01 0.389E+01 -.259E-03 0.106E-04 0.179E-02 -.606E+02 -.406E+02 0.995E+02 0.674E+02 0.450E+02 -.100E+03 -.681E+01 -.434E+01 0.664E+00 0.935E-04 -.180E-03 -.479E-03 0.319E+02 0.393E+02 0.815E+02 -.345E+02 -.438E+02 -.854E+02 0.272E+01 0.470E+01 0.389E+01 0.249E-04 0.147E-03 -.166E-02 -.606E+02 -.406E+02 0.995E+02 0.674E+02 0.450E+02 -.100E+03 -.681E+01 -.434E+01 0.664E+00 0.324E-03 0.248E-03 0.104E-02 0.675E+01 -.154E+02 -.504E+02 -.803E+01 0.193E+02 0.454E+02 0.129E+01 -.388E+01 0.499E+01 -.543E-04 0.437E-04 -.247E-02 0.246E+02 0.780E+02 -.175E+03 -.271E+02 -.856E+02 0.174E+03 0.266E+01 0.771E+01 0.233E+00 -.460E-04 -.914E-04 -.595E-03 0.675E+01 -.154E+02 -.504E+02 -.803E+01 0.193E+02 0.454E+02 0.129E+01 -.388E+01 0.499E+01 -.611E-04 -.520E-04 -.238E-02 0.246E+02 0.780E+02 -.175E+03 -.271E+02 -.856E+02 0.174E+03 0.266E+01 0.771E+01 0.233E+00 -.475E-04 -.878E-04 -.622E-03 -.414E+02 0.182E+02 -.939E+02 0.466E+02 -.219E+02 0.921E+02 -.526E+01 0.378E+01 0.190E+01 -.680E-04 0.839E-04 -.220E-02 -.660E+02 0.361E+00 -.133E+03 0.728E+02 -.191E+00 0.128E+03 -.677E+01 -.161E+00 0.442E+01 0.677E-04 0.357E-04 -.139E-02 -.414E+02 0.182E+02 -.939E+02 0.466E+02 -.219E+02 0.921E+02 -.526E+01 0.378E+01 0.190E+01 -.775E-04 -.179E-04 -.219E-02 -.660E+02 0.361E+00 -.133E+03 0.728E+02 -.191E+00 0.128E+03 -.677E+01 -.161E+00 0.442E+01 0.650E-04 0.202E-04 -.142E-02 0.432E+02 0.187E+02 -.107E+03 -.489E+02 -.227E+02 0.106E+03 0.572E+01 0.400E+01 0.157E+01 0.877E-04 0.351E-04 -.209E-02 0.693E+02 -.178E+02 -.220E+03 -.765E+02 0.194E+02 0.224E+03 0.703E+01 -.162E+01 -.426E+01 0.119E-03 0.345E-04 -.577E-03 0.432E+02 0.187E+02 -.107E+03 -.489E+02 -.227E+02 0.106E+03 0.572E+01 0.400E+01 0.157E+01 0.852E-04 0.130E-03 -.210E-02 0.693E+02 -.178E+02 -.220E+03 -.765E+02 0.194E+02 0.224E+03 0.703E+01 -.162E+01 -.426E+01 0.117E-03 0.410E-04 -.554E-03 -.679E+00 -.233E+02 -.511E+02 0.180E+01 0.276E+02 0.459E+02 -.105E+01 -.424E+01 0.553E+01 0.376E-04 -.341E-04 -.235E-02 0.305E+01 0.464E+02 -.122E+03 -.455E+01 -.522E+02 0.118E+03 0.139E+01 0.570E+01 0.422E+01 0.426E-04 0.284E-05 -.169E-02 -.679E+00 -.233E+02 -.511E+02 0.180E+01 0.276E+02 0.459E+02 -.105E+01 -.424E+01 0.553E+01 0.229E-04 0.671E-04 -.245E-02 0.305E+01 0.464E+02 -.122E+03 -.455E+01 -.522E+02 0.118E+03 0.139E+01 0.570E+01 0.422E+01 0.386E-04 -.115E-04 -.165E-02 0.675E+02 0.100E+02 -.232E+03 -.738E+02 -.112E+02 0.237E+03 0.635E+01 0.130E+01 -.501E+01 0.316E-04 0.700E-04 0.716E-03 0.389E+02 0.599E+01 -.122E+02 -.454E+02 -.680E+01 0.783E+01 0.656E+01 0.822E+00 0.439E+01 -.920E-05 -.145E-04 -.256E-02 0.675E+02 0.100E+02 -.232E+03 -.738E+02 -.112E+02 0.237E+03 0.635E+01 0.130E+01 -.501E+01 0.296E-04 0.803E-04 0.716E-03 0.389E+02 0.599E+01 -.122E+02 -.454E+02 -.680E+01 0.783E+01 0.656E+01 0.822E+00 0.439E+01 -.430E-04 0.790E-04 -.235E-02 -.679E+02 0.140E+02 -.225E+03 0.746E+02 -.163E+02 0.229E+03 -.687E+01 0.227E+01 -.384E+01 -.654E-04 0.923E-04 0.635E-03 -.312E+02 0.133E+02 -.145E+02 0.374E+02 -.151E+02 0.103E+02 -.611E+01 0.183E+01 0.422E+01 -.612E-04 0.370E-04 -.227E-02 -.679E+02 0.140E+02 -.225E+03 0.746E+02 -.163E+02 0.229E+03 -.687E+01 0.227E+01 -.384E+01 -.653E-04 0.808E-04 0.635E-03 -.312E+02 0.133E+02 -.145E+02 0.374E+02 -.151E+02 0.103E+02 -.611E+01 0.183E+01 0.422E+01 -.617E-04 -.399E-04 -.252E-02 ----------------------------------------------------------------------------------------------- -.252E+02 0.849E+02 0.824E+02 -.689E-12 -.693E-13 -.492E-11 0.252E+02 -.849E+02 -.822E+02 -.336E-02 0.799E-02 -.231E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11812 -0.12199 15.16788 0.159156 0.121878 -0.224303 3.48711 4.82830 15.16788 0.159156 0.121878 -0.224303 6.76491 9.14130 21.17180 0.044188 0.016773 -0.127983 3.15967 4.19101 21.17180 0.044188 0.016773 -0.127983 3.15899 8.05230 18.73782 0.081891 0.379462 0.209430 3.87462 1.76982 12.53164 0.182341 -0.155422 -0.402219 6.76422 3.10201 18.73782 0.081891 0.379462 0.209430 0.26938 6.72012 12.53164 0.182341 -0.155422 -0.402219 0.81507 2.28941 18.74674 -0.007433 -0.115195 -0.183935 6.46683 7.77720 12.34890 -0.163854 0.163048 0.089984 4.42031 7.23971 18.74674 -0.007433 -0.115195 -0.183935 2.86159 2.82690 12.34890 -0.163854 0.163048 0.089984 3.08996 8.75196 20.09935 -0.084462 0.076659 0.187249 3.85693 0.77462 11.48360 0.040798 -0.048762 0.048108 6.69520 3.80166 20.09935 -0.084462 0.076659 0.187249 0.25170 5.72492 11.48360 0.040798 -0.048762 0.048108 3.17013 9.02687 17.66600 0.090011 -0.058640 0.029607 3.60297 1.08346 13.89950 -0.011956 -0.036055 0.331987 6.77536 4.07658 17.66600 0.090011 -0.058640 0.029607 -0.00227 6.03376 13.89950 -0.011956 -0.036055 0.331987 1.99057 7.13115 18.68563 -0.058531 -0.159304 -0.253800 5.23620 2.41478 12.67483 -0.020918 -0.035408 0.064133 5.59580 2.18085 18.68563 -0.058531 -0.159304 -0.253800 1.63097 7.36508 12.67483 -0.020918 -0.035408 0.064133 1.37853 0.79699 16.36118 -0.002661 0.136805 0.078078 5.36792 8.98703 14.32221 0.343092 -0.218945 0.002514 4.98377 5.74728 16.36118 -0.002661 0.136805 0.078078 1.76269 4.03673 14.32221 0.343092 -0.218945 0.002514 2.28975 4.88404 16.99854 -0.120099 0.205293 -0.084203 4.82853 4.82925 13.67232 -0.074358 -0.035027 0.237460 5.89498 -0.06626 16.99854 -0.120099 0.205293 -0.084203 1.22329 9.77955 13.67232 -0.074358 -0.035027 0.237460 0.60135 7.85575 15.74375 -0.321284 -0.168466 -0.009487 6.69647 1.93414 14.72773 -0.128667 0.028982 0.020515 4.20659 2.90546 15.74375 -0.321284 -0.168466 -0.009487 3.09124 6.88444 14.72773 -0.128667 0.028982 0.020515 1.09865 0.50719 20.55861 0.214823 -0.072678 -0.039358 1.15886 8.05460 22.39521 -0.013327 -0.060412 -0.446929 4.70389 5.45748 20.55861 0.214823 -0.072678 -0.039358 4.76409 3.10430 22.39521 -0.013327 -0.060412 -0.446929 1.56807 5.36404 20.60190 0.068520 -0.045979 -0.059334 1.96307 2.64871 21.99702 0.157980 0.026000 -0.015871 5.17331 0.41375 20.60190 0.068520 -0.045979 -0.059334 5.56830 7.59901 21.99702 0.157980 0.026000 -0.015871 3.13041 5.27279 23.02291 0.053756 0.019194 0.163457 3.27891 3.08327 19.50777 -0.117392 -0.044208 0.031425 6.73565 0.32249 23.02291 0.053756 0.019194 0.163457 6.88414 8.03356 19.50777 -0.117392 -0.044208 0.031425 1.21730 1.36720 17.13999 -0.021237 -0.088617 -0.097762 5.71477 8.51736 13.46746 -0.061451 0.023628 0.134455 4.82254 6.31749 17.13999 -0.021237 -0.088617 -0.097762 2.10953 3.56707 13.46746 -0.061451 0.023628 0.134455 2.13612 0.22908 16.59393 0.003140 -0.069257 0.075573 4.72708 9.70117 14.04813 -0.263741 0.136444 -0.084784 5.74135 5.17937 16.59393 0.003140 -0.069257 0.075573 1.12185 4.75087 14.04813 -0.263741 0.136444 -0.084784 1.40882 4.52733 16.76482 0.030752 -0.055691 -0.028960 5.70211 5.31330 13.72683 -0.074691 -0.088927 -0.047789 5.01405 9.47762 16.76482 0.030752 -0.055691 -0.028960 2.09687 0.36301 13.72683 -0.074691 -0.088927 -0.047789 2.10130 5.80444 17.29150 0.028903 -0.162281 -0.023177 4.97945 3.97218 13.17986 0.116947 0.141871 -0.160278 5.70654 0.85415 17.29150 0.028903 -0.162281 -0.023177 1.37421 8.92248 13.17986 0.116947 0.141871 -0.160278 1.54887 7.79706 15.47871 0.125895 -0.075910 0.022323 6.19830 2.05205 13.82949 -0.088821 0.001533 0.060447 5.15411 2.84677 15.47871 0.125895 -0.075910 0.022323 2.59307 7.00235 13.82949 -0.088821 0.001533 0.060447 0.20386 7.13844 15.13261 0.115959 0.159712 0.007456 0.31048 2.46195 14.63672 0.011679 -0.006593 -0.040659 3.80910 2.18814 15.13261 0.115959 0.159712 0.007456 3.91572 7.41225 14.63672 0.011679 -0.006593 -0.040659 0.90279 1.12226 19.76490 -0.017641 0.003950 0.054582 0.85398 7.12255 22.35695 0.078605 0.090989 -0.033778 4.50803 6.07255 19.76490 -0.017641 0.003950 0.054582 4.45921 2.17226 22.35695 0.078605 0.090989 -0.033778 1.88801 9.83744 20.26262 -0.133696 0.012346 0.146679 1.98105 8.05395 21.85387 -0.007669 0.023797 -0.135637 5.49324 4.88714 20.26262 -0.133696 0.012346 0.146679 5.58629 3.10365 21.85387 -0.007669 0.023797 -0.135637 0.76831 4.80329 20.36621 -0.034018 -0.038862 0.042617 1.14174 2.83005 22.48231 -0.115293 0.004875 0.046555 4.37354 -0.14700 20.36621 -0.034018 -0.038862 0.042617 4.74697 7.78034 22.48231 -0.115293 0.004875 0.046555 1.71369 5.96611 19.80456 0.087078 0.010743 0.291541 1.74650 1.85769 21.41471 -0.091426 -0.021396 0.057716 5.31893 1.01582 19.80456 0.087078 0.010743 0.291541 5.35173 6.80798 21.41471 -0.091426 -0.021396 0.057716 2.38628 5.10316 23.63466 0.077441 0.071394 -0.005573 2.46771 2.97693 18.95532 -0.004063 0.027814 0.018646 5.99151 0.15287 23.63466 0.077441 0.071394 -0.005573 6.07295 7.92723 18.95532 -0.004063 0.027814 0.018646 0.33305 0.04420 23.50491 -0.123935 -0.037327 -0.004172 0.46441 7.79576 18.95658 0.049669 0.016171 0.057454 3.93829 4.99450 23.50491 -0.123935 -0.037327 -0.004172 4.06964 2.84547 18.95658 0.049669 0.016171 0.057454 ----------------------------------------------------------------------------------- total drift: -0.003853 -0.001593 -0.011054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6666382569 eV energy without entropy= -503.6456980232 energy(sigma->0) = -503.65616814 d Force = 0.2971215E-01[-0.162E-02, 0.610E-01] d Energy = 0.2981319E-01-0.101E-03 d Force =-0.1442220E+02[-0.141E+02,-0.148E+02] d Ewald =-0.1442210E+02-0.993E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1379718E-01 (-0.2056316E+01) number of electron 320.0000019 magnetization augmentation part 24.2775702 magnetization free energy = -0.498580819105E+03 energy without entropy= -0.498559923872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3785987E-01 (-0.4403364E-01) number of electron 320.0000019 magnetization augmentation part 24.2802870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 0.9406 free energy = -0.498618678979E+03 energy without entropy= -0.498597777136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2248082E-02 (-0.8689818E-03) number of electron 320.0000019 magnetization augmentation part 24.2768352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2129 1.0404 1.3854 free energy = -0.498616430897E+03 energy without entropy= -0.498595560621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2946179E-02 (-0.2374648E-02) number of electron 320.0000019 magnetization augmentation part 24.2761162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 1.6048 1.0054 0.2304 free energy = -0.498619377076E+03 energy without entropy= -0.498600693797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2760475E-02 (-0.4894556E-02) number of electron 320.0000019 magnetization augmentation part 24.2757358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.2181 1.0086 1.0086 0.1382 free energy = -0.498616616601E+03 energy without entropy= -0.498596437139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9245314E-03 (-0.8110564E-03) number of electron 320.0000019 magnetization augmentation part 24.2760301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.4091 1.0622 1.0622 0.8071 0.1365 free energy = -0.498615692070E+03 energy without entropy= -0.498594844894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4595157E-04 (-0.4703767E-04) number of electron 320.0000019 magnetization augmentation part 24.2760633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.4295 1.4291 1.1268 0.8851 0.8851 0.1365 free energy = -0.498615646118E+03 energy without entropy= -0.498594763522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2013868E-04 (-0.5327705E-05) number of electron 320.0000019 magnetization augmentation part 24.2761774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 2.6521 1.9082 0.9379 0.9379 1.0738 0.8148 0.1365 free energy = -0.498615625980E+03 energy without entropy= -0.498594740508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8356448E-05 (-0.2247762E-05) number of electron 320.0000019 magnetization augmentation part 24.2761774 magnetization free energy = -0.498615617623E+03 energy without entropy= -0.498594723101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5836 2 -41.5836 3 -44.6909 4 -44.6909 5 -99.8720 6 -96.1207 7 -99.8720 8 -96.1212 9 -79.6974 10 -75.8707 11 -79.6974 12 -75.8705 13 -79.7082 14 -75.4895 15 -79.7082 16 -75.4901 17 -79.1901 18 -76.2463 19 -79.1901 20 -76.2465 21 -79.6213 22 -76.0697 23 -79.6213 24 -76.0701 25 -78.4821 26 -77.0791 27 -78.4821 28 -77.0790 29 -78.8053 30 -76.4486 31 -78.8053 32 -76.4487 33 -77.4682 34 -77.5016 35 -77.4682 36 -77.5017 37 -80.4976 38 -81.2179 39 -80.4976 40 -81.2179 41 -80.1100 42 -81.0388 43 -80.1100 44 -81.0388 45 -81.7836 46 -79.9371 47 -81.7835 48 -79.9371 49 -42.4201 50 -39.6518 51 -42.4201 52 -39.6519 53 -42.2625 54 -40.2327 55 -42.2625 56 -40.2327 57 -42.5197 58 -39.7732 59 -42.5197 60 -39.7732 61 -42.5497 62 -39.6377 63 -42.5497 64 -39.6377 65 -41.1351 66 -39.9748 67 -41.1352 68 -39.9747 69 -40.3084 70 -41.1777 71 -40.3085 72 -41.1776 73 -43.3525 74 -44.9286 75 -43.3525 76 -44.9286 77 -43.4787 78 -44.7122 79 -43.4787 80 -44.7122 81 -43.2719 82 -45.0727 83 -43.2719 84 -45.0727 85 -43.1999 86 -43.9629 87 -43.1999 88 -43.9629 89 -45.5931 90 -43.3464 91 -45.5931 92 -43.3464 93 -45.4258 94 -43.1635 95 -45.4258 96 -43.1635 E-fermi : -1.9826 XC(G=0): -4.3600 alpha+bet : -3.1374 Fermi energy: -1.9826219248 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3092 2.00000 2 -28.2927 2.00000 3 -26.4799 2.00000 4 -26.4648 2.00000 5 -25.8853 2.00000 6 -25.8817 2.00000 7 -25.7068 2.00000 8 -25.6848 2.00000 9 -25.1141 2.00000 10 -25.0206 2.00000 11 -24.7945 2.00000 12 -24.7593 2.00000 13 -24.5929 2.00000 14 -24.5755 2.00000 15 -24.5736 2.00000 16 -24.5473 2.00000 17 -24.1638 2.00000 18 -24.1541 2.00000 19 -24.1266 2.00000 20 -24.1066 2.00000 21 -23.9400 2.00000 22 -23.8063 2.00000 23 -23.5353 2.00000 24 -23.5068 2.00000 25 -23.2300 2.00000 26 -23.2159 2.00000 27 -22.2305 2.00000 28 -22.2106 2.00000 29 -21.9282 2.00000 30 -21.9210 2.00000 31 -21.6384 2.00000 32 -21.5525 2.00000 33 -21.1762 2.00000 34 -21.0654 2.00000 35 -20.4642 2.00000 36 -20.4370 2.00000 37 -20.3919 2.00000 38 -20.3677 2.00000 39 -20.2817 2.00000 40 -20.1578 2.00000 41 -14.6368 2.00000 42 -14.2921 2.00000 43 -14.2632 2.00000 44 -14.1587 2.00000 45 -13.7305 2.00000 46 -13.6060 2.00000 47 -13.4943 2.00000 48 -13.3963 2.00000 49 -13.2733 2.00000 50 -13.0669 2.00000 51 -13.0435 2.00000 52 -12.7418 2.00000 53 -12.5195 2.00000 54 -12.3510 2.00000 55 -11.8588 2.00000 56 -11.7770 2.00000 57 -11.6925 2.00000 58 -11.5145 2.00000 59 -11.4044 2.00000 60 -11.3742 2.00000 61 -11.3158 2.00000 62 -11.2288 2.00000 63 -11.1696 2.00000 64 -11.0080 2.00000 65 -10.9826 2.00000 66 -10.8823 2.00000 67 -10.6894 2.00000 68 -10.6459 2.00000 69 -10.5616 2.00000 70 -10.4047 2.00000 71 -10.2765 2.00000 72 -10.2285 2.00000 73 -10.0699 2.00000 74 -10.0687 2.00000 75 -9.9637 2.00000 76 -9.9215 2.00000 77 -9.8630 2.00000 78 -9.8270 2.00000 79 -9.6420 2.00000 80 -9.6152 2.00000 81 -9.5648 2.00000 82 -9.5534 2.00000 83 -9.4490 2.00000 84 -9.4073 2.00000 85 -9.1869 2.00000 86 -8.7392 2.00000 87 -8.6648 2.00000 88 -8.6614 2.00000 89 -8.6083 2.00000 90 -8.5186 2.00000 91 -8.5011 2.00000 92 -8.4006 2.00000 93 -8.2554 2.00000 94 -8.2489 2.00000 95 -8.2270 2.00000 96 -8.1779 2.00000 97 -8.1545 2.00000 98 -8.0318 2.00000 99 -7.9629 2.00000 100 -7.9421 2.00000 101 -7.8991 2.00000 102 -7.8734 2.00000 103 -7.8503 2.00000 104 -7.7799 2.00000 105 -7.7427 2.00000 106 -7.7049 2.00000 107 -7.6910 2.00000 108 -7.5947 2.00000 109 -7.5815 2.00000 110 -7.5642 2.00000 111 -7.4340 2.00000 112 -7.3468 2.00000 113 -7.3355 2.00000 114 -7.3205 2.00000 115 -7.1719 2.00000 116 -6.9888 2.00000 117 -6.9086 2.00000 118 -6.8383 2.00000 119 -6.7643 2.00000 120 -6.7311 2.00000 121 -6.7243 2.00000 122 -6.6687 2.00000 123 -6.4447 2.00000 124 -6.4263 2.00000 125 -6.3713 2.00000 126 -6.1023 2.00000 127 -6.0564 2.00000 128 -6.0086 2.00000 129 -5.8792 2.00000 130 -5.8693 2.00000 131 -5.8575 2.00000 132 -5.8439 2.00000 133 -5.6378 2.00000 134 -5.5684 2.00000 135 -5.3255 2.00000 136 -5.3056 2.00000 137 -4.9957 2.00000 138 -4.9316 2.00000 139 -4.8964 2.00000 140 -4.7158 2.00000 141 -4.6420 2.00000 142 -4.4596 2.00000 143 -4.4519 2.00000 144 -4.3892 2.00000 145 -4.2811 2.00000 146 -4.2700 2.00000 147 -4.0190 2.00000 148 -3.9409 2.00000 149 -3.9086 2.00000 150 -3.9022 2.00000 151 -3.8107 2.00000 152 -3.7995 2.00000 153 -3.4183 2.00000 154 -3.3860 2.00000 155 -2.5462 2.00000 156 -2.4607 2.00000 157 -2.2744 2.00000 158 -2.2059 2.00000 159 -2.0929 1.99819 160 -2.0462 1.92800 161 -2.0125 1.60158 162 -0.8941 0.00000 163 -0.2962 0.00000 164 -0.0691 0.00000 165 0.6556 0.00000 166 0.8783 0.00000 167 1.0810 0.00000 168 1.3854 0.00000 169 1.5252 0.00000 170 1.6431 0.00000 171 1.8752 0.00000 172 2.0137 0.00000 173 2.1842 0.00000 174 2.2941 0.00000 175 2.4001 0.00000 176 2.4368 0.00000 177 2.6527 0.00000 178 2.7620 0.00000 179 2.8869 0.00000 180 2.8908 0.00000 181 3.0065 0.00000 182 3.0900 0.00000 183 3.0922 0.00000 184 3.2837 0.00000 185 3.2974 0.00000 186 3.3747 0.00000 187 3.5567 0.00000 188 3.5592 0.00000 189 3.7478 0.00000 190 3.7828 0.00000 191 3.8561 0.00000 192 3.9998 0.00000 193 4.0669 0.00000 194 4.0732 0.00000 195 4.1224 0.00000 196 4.2109 0.00000 197 4.2509 0.00000 198 4.2667 0.00000 199 4.2945 0.00000 200 4.4818 0.00000 201 4.5209 0.00000 202 4.6141 0.00000 203 4.6708 0.00000 204 4.7540 0.00000 205 4.7640 0.00000 206 4.8111 0.00000 207 5.0174 0.00000 208 5.0309 0.00000 209 5.1447 0.00000 210 5.2702 0.00000 211 5.2958 0.00000 212 5.3427 0.00000 213 5.3955 0.00000 214 5.5244 0.00000 215 5.5445 0.00000 216 5.5854 0.00000 217 5.6021 0.00000 218 5.6446 0.00000 219 5.6917 0.00000 220 5.7187 0.00000 221 5.7265 0.00000 222 5.8009 0.00000 223 5.8968 0.00000 224 5.9016 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3029 2.00000 2 -28.2946 2.00000 3 -26.4759 2.00000 4 -26.4684 2.00000 5 -25.8832 2.00000 6 -25.8812 2.00000 7 -25.7041 2.00000 8 -25.6929 2.00000 9 -25.0918 2.00000 10 -25.0461 2.00000 11 -24.8274 2.00000 12 -24.7976 2.00000 13 -24.5888 2.00000 14 -24.5873 2.00000 15 -24.5793 2.00000 16 -24.5770 2.00000 17 -24.1519 2.00000 18 -24.1500 2.00000 19 -24.0852 2.00000 20 -24.0604 2.00000 21 -23.8909 2.00000 22 -23.8158 2.00000 23 -23.5356 2.00000 24 -23.5213 2.00000 25 -23.2231 2.00000 26 -23.2157 2.00000 27 -22.2239 2.00000 28 -22.2134 2.00000 29 -21.9455 2.00000 30 -21.9404 2.00000 31 -21.6016 2.00000 32 -21.5579 2.00000 33 -21.1470 2.00000 34 -21.0940 2.00000 35 -20.4461 2.00000 36 -20.4329 2.00000 37 -20.4091 2.00000 38 -20.3947 2.00000 39 -20.2386 2.00000 40 -20.1792 2.00000 41 -14.6249 2.00000 42 -14.4348 2.00000 43 -14.2851 2.00000 44 -14.2709 2.00000 45 -13.6735 2.00000 46 -13.6054 2.00000 47 -13.5199 2.00000 48 -13.4555 2.00000 49 -13.2070 2.00000 50 -13.1091 2.00000 51 -12.8846 2.00000 52 -12.7735 2.00000 53 -12.6546 2.00000 54 -12.3069 2.00000 55 -11.8781 2.00000 56 -11.8685 2.00000 57 -11.5205 2.00000 58 -11.4622 2.00000 59 -11.3927 2.00000 60 -11.3385 2.00000 61 -11.2314 2.00000 62 -11.1200 2.00000 63 -11.0007 2.00000 64 -10.9191 2.00000 65 -10.8692 2.00000 66 -10.8686 2.00000 67 -10.7634 2.00000 68 -10.7539 2.00000 69 -10.5757 2.00000 70 -10.5264 2.00000 71 -10.2815 2.00000 72 -10.2688 2.00000 73 -10.0379 2.00000 74 -10.0252 2.00000 75 -10.0197 2.00000 76 -9.8796 2.00000 77 -9.7907 2.00000 78 -9.7740 2.00000 79 -9.7407 2.00000 80 -9.6606 2.00000 81 -9.5284 2.00000 82 -9.5146 2.00000 83 -9.4432 2.00000 84 -9.4165 2.00000 85 -9.1311 2.00000 86 -8.8439 2.00000 87 -8.7010 2.00000 88 -8.6501 2.00000 89 -8.6251 2.00000 90 -8.5573 2.00000 91 -8.4695 2.00000 92 -8.3500 2.00000 93 -8.3286 2.00000 94 -8.2241 2.00000 95 -8.1741 2.00000 96 -8.1700 2.00000 97 -8.1248 2.00000 98 -8.1117 2.00000 99 -7.9984 2.00000 100 -7.9840 2.00000 101 -7.9485 2.00000 102 -7.9034 2.00000 103 -7.8495 2.00000 104 -7.8253 2.00000 105 -7.7762 2.00000 106 -7.6815 2.00000 107 -7.6346 2.00000 108 -7.6224 2.00000 109 -7.5501 2.00000 110 -7.5203 2.00000 111 -7.4820 2.00000 112 -7.4285 2.00000 113 -7.3665 2.00000 114 -7.3557 2.00000 115 -7.0807 2.00000 116 -7.0183 2.00000 117 -6.8516 2.00000 118 -6.8436 2.00000 119 -6.7551 2.00000 120 -6.7440 2.00000 121 -6.7167 2.00000 122 -6.6956 2.00000 123 -6.4180 2.00000 124 -6.4094 2.00000 125 -6.2443 2.00000 126 -6.1450 2.00000 127 -6.1187 2.00000 128 -6.0850 2.00000 129 -5.9323 2.00000 130 -5.9172 2.00000 131 -5.8497 2.00000 132 -5.8493 2.00000 133 -5.6563 2.00000 134 -5.6017 2.00000 135 -5.3004 2.00000 136 -5.2840 2.00000 137 -5.0126 2.00000 138 -4.9648 2.00000 139 -4.8907 2.00000 140 -4.8201 2.00000 141 -4.5625 2.00000 142 -4.4955 2.00000 143 -4.4141 2.00000 144 -4.3598 2.00000 145 -4.3081 2.00000 146 -4.2958 2.00000 147 -3.9961 2.00000 148 -3.9686 2.00000 149 -3.9004 2.00000 150 -3.8879 2.00000 151 -3.8195 2.00000 152 -3.8126 2.00000 153 -3.4060 2.00000 154 -3.3882 2.00000 155 -2.5190 2.00000 156 -2.4772 2.00000 157 -2.2520 2.00000 158 -2.2190 2.00000 159 -2.0434 1.91437 160 -2.0261 1.78126 161 -1.7179 0.00000 162 -0.9038 0.00000 163 -0.2897 0.00000 164 0.1430 0.00000 165 0.1710 0.00000 166 0.6256 0.00000 167 0.8880 0.00000 168 1.2797 0.00000 169 1.3646 0.00000 170 1.8297 0.00000 171 2.0347 0.00000 172 2.1457 0.00000 173 2.3381 0.00000 174 2.4231 0.00000 175 2.5729 0.00000 176 2.5871 0.00000 177 2.7124 0.00000 178 2.7846 0.00000 179 2.9396 0.00000 180 3.0186 0.00000 181 3.0749 0.00000 182 3.1920 0.00000 183 3.2131 0.00000 184 3.3138 0.00000 185 3.3358 0.00000 186 3.4357 0.00000 187 3.4613 0.00000 188 3.5082 0.00000 189 3.6069 0.00000 190 3.7102 0.00000 191 3.8249 0.00000 192 3.8952 0.00000 193 3.9726 0.00000 194 4.0415 0.00000 195 4.0484 0.00000 196 4.2201 0.00000 197 4.2236 0.00000 198 4.3442 0.00000 199 4.3721 0.00000 200 4.4851 0.00000 201 4.5049 0.00000 202 4.6113 0.00000 203 4.6711 0.00000 204 4.7161 0.00000 205 4.8445 0.00000 206 4.9069 0.00000 207 4.9501 0.00000 208 5.0326 0.00000 209 5.0588 0.00000 210 5.2565 0.00000 211 5.2700 0.00000 212 5.3487 0.00000 213 5.3608 0.00000 214 5.4074 0.00000 215 5.4952 0.00000 216 5.5598 0.00000 217 5.5740 0.00000 218 5.6500 0.00000 219 5.6667 0.00000 220 5.7854 0.00000 221 5.8774 0.00000 222 5.8788 0.00000 223 5.9492 0.00000 224 5.9626 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3010 2.00000 2 -28.3010 2.00000 3 -26.4724 2.00000 4 -26.4724 2.00000 5 -25.8840 2.00000 6 -25.8840 2.00000 7 -25.6956 2.00000 8 -25.6956 2.00000 9 -25.0666 2.00000 10 -25.0666 2.00000 11 -24.7771 2.00000 12 -24.7771 2.00000 13 -24.5843 2.00000 14 -24.5841 2.00000 15 -24.5631 2.00000 16 -24.5631 2.00000 17 -24.1528 2.00000 18 -24.1528 2.00000 19 -24.1345 2.00000 20 -24.1345 2.00000 21 -23.8556 2.00000 22 -23.8556 2.00000 23 -23.5236 2.00000 24 -23.5236 2.00000 25 -23.2238 2.00000 26 -23.2238 2.00000 27 -22.2213 2.00000 28 -22.2212 2.00000 29 -21.9249 2.00000 30 -21.9248 2.00000 31 -21.5941 2.00000 32 -21.5941 2.00000 33 -21.1263 2.00000 34 -21.1262 2.00000 35 -20.4468 2.00000 36 -20.4466 2.00000 37 -20.3815 2.00000 38 -20.3813 2.00000 39 -20.2170 2.00000 40 -20.2169 2.00000 41 -14.4548 2.00000 42 -14.4548 2.00000 43 -14.2780 2.00000 44 -14.2780 2.00000 45 -13.6386 2.00000 46 -13.6386 2.00000 47 -13.4411 2.00000 48 -13.4411 2.00000 49 -13.0653 2.00000 50 -13.0653 2.00000 51 -12.8743 2.00000 52 -12.8743 2.00000 53 -12.6420 2.00000 54 -12.6420 2.00000 55 -11.6745 2.00000 56 -11.6745 2.00000 57 -11.5554 2.00000 58 -11.5554 2.00000 59 -11.4600 2.00000 60 -11.4600 2.00000 61 -11.2932 2.00000 62 -11.2932 2.00000 63 -10.9677 2.00000 64 -10.9677 2.00000 65 -10.8275 2.00000 66 -10.8274 2.00000 67 -10.8016 2.00000 68 -10.8016 2.00000 69 -10.6863 2.00000 70 -10.6863 2.00000 71 -10.2485 2.00000 72 -10.2485 2.00000 73 -10.0855 2.00000 74 -10.0854 2.00000 75 -9.8824 2.00000 76 -9.8824 2.00000 77 -9.6845 2.00000 78 -9.6845 2.00000 79 -9.6398 2.00000 80 -9.6398 2.00000 81 -9.5779 2.00000 82 -9.5779 2.00000 83 -9.4965 2.00000 84 -9.4965 2.00000 85 -9.0152 2.00000 86 -9.0152 2.00000 87 -8.6359 2.00000 88 -8.6359 2.00000 89 -8.5548 2.00000 90 -8.5548 2.00000 91 -8.3777 2.00000 92 -8.3777 2.00000 93 -8.3163 2.00000 94 -8.3163 2.00000 95 -8.1839 2.00000 96 -8.1839 2.00000 97 -8.0688 2.00000 98 -8.0687 2.00000 99 -8.0186 2.00000 100 -8.0186 2.00000 101 -7.8520 2.00000 102 -7.8520 2.00000 103 -7.7729 2.00000 104 -7.7729 2.00000 105 -7.7033 2.00000 106 -7.7033 2.00000 107 -7.6398 2.00000 108 -7.6398 2.00000 109 -7.5618 2.00000 110 -7.5618 2.00000 111 -7.4294 2.00000 112 -7.4294 2.00000 113 -7.3537 2.00000 114 -7.3537 2.00000 115 -7.1377 2.00000 116 -7.1376 2.00000 117 -6.8710 2.00000 118 -6.8709 2.00000 119 -6.7540 2.00000 120 -6.7540 2.00000 121 -6.6861 2.00000 122 -6.6861 2.00000 123 -6.4350 2.00000 124 -6.4350 2.00000 125 -6.1863 2.00000 126 -6.1863 2.00000 127 -6.0345 2.00000 128 -6.0345 2.00000 129 -5.8844 2.00000 130 -5.8844 2.00000 131 -5.8542 2.00000 132 -5.8542 2.00000 133 -5.6001 2.00000 134 -5.6001 2.00000 135 -5.3193 2.00000 136 -5.3193 2.00000 137 -4.9644 2.00000 138 -4.9644 2.00000 139 -4.7843 2.00000 140 -4.7842 2.00000 141 -4.5574 2.00000 142 -4.5574 2.00000 143 -4.4129 2.00000 144 -4.4129 2.00000 145 -4.3043 2.00000 146 -4.3042 2.00000 147 -3.9778 2.00000 148 -3.9777 2.00000 149 -3.8861 2.00000 150 -3.8860 2.00000 151 -3.8254 2.00000 152 -3.8253 2.00000 153 -3.3993 2.00000 154 -3.3993 2.00000 155 -2.4998 2.00000 156 -2.4997 2.00000 157 -2.2388 2.00000 158 -2.2386 2.00000 159 -2.0328 1.84404 160 -2.0326 1.84253 161 -1.6819 0.00000 162 -1.6819 0.00000 163 0.2344 0.00000 164 0.2344 0.00000 165 0.6928 0.00000 166 0.6928 0.00000 167 1.2367 0.00000 168 1.2367 0.00000 169 1.3901 0.00000 170 1.3901 0.00000 171 1.6856 0.00000 172 1.6856 0.00000 173 2.3965 0.00000 174 2.3965 0.00000 175 2.4933 0.00000 176 2.4933 0.00000 177 2.7242 0.00000 178 2.7242 0.00000 179 2.9083 0.00000 180 2.9084 0.00000 181 3.0824 0.00000 182 3.0825 0.00000 183 3.2329 0.00000 184 3.2329 0.00000 185 3.3575 0.00000 186 3.3575 0.00000 187 3.4929 0.00000 188 3.4929 0.00000 189 3.7969 0.00000 190 3.7971 0.00000 191 3.9738 0.00000 192 3.9739 0.00000 193 4.0789 0.00000 194 4.0790 0.00000 195 4.2115 0.00000 196 4.2115 0.00000 197 4.3502 0.00000 198 4.3502 0.00000 199 4.4224 0.00000 200 4.4224 0.00000 201 4.6132 0.00000 202 4.6132 0.00000 203 4.6831 0.00000 204 4.6833 0.00000 205 4.8462 0.00000 206 4.8463 0.00000 207 4.9179 0.00000 208 4.9179 0.00000 209 5.0588 0.00000 210 5.0588 0.00000 211 5.2218 0.00000 212 5.2218 0.00000 213 5.3384 0.00000 214 5.3385 0.00000 215 5.4186 0.00000 216 5.4188 0.00000 217 5.5064 0.00000 218 5.5064 0.00000 219 5.6961 0.00000 220 5.6963 0.00000 221 5.7648 0.00000 222 5.7648 0.00000 223 5.9307 0.00000 224 5.9308 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2997 2.00000 2 -28.2977 2.00000 3 -26.4738 2.00000 4 -26.4704 2.00000 5 -25.8932 2.00000 6 -25.8712 2.00000 7 -25.7044 2.00000 8 -25.6937 2.00000 9 -25.1052 2.00000 10 -25.0248 2.00000 11 -24.8637 2.00000 12 -24.7366 2.00000 13 -24.6174 2.00000 14 -24.5839 2.00000 15 -24.5834 2.00000 16 -24.5827 2.00000 17 -24.1556 2.00000 18 -24.1517 2.00000 19 -24.0829 2.00000 20 -24.0619 2.00000 21 -23.8644 2.00000 22 -23.8338 2.00000 23 -23.5334 2.00000 24 -23.5234 2.00000 25 -23.2258 2.00000 26 -23.2135 2.00000 27 -22.2210 2.00000 28 -22.2168 2.00000 29 -21.9517 2.00000 30 -21.9369 2.00000 31 -21.5947 2.00000 32 -21.5562 2.00000 33 -21.1617 2.00000 34 -21.0852 2.00000 35 -20.4512 2.00000 36 -20.4300 2.00000 37 -20.4127 2.00000 38 -20.3833 2.00000 39 -20.2526 2.00000 40 -20.1703 2.00000 41 -14.5940 2.00000 42 -14.4850 2.00000 43 -14.2888 2.00000 44 -14.2684 2.00000 45 -13.6831 2.00000 46 -13.5883 2.00000 47 -13.5077 2.00000 48 -13.4495 2.00000 49 -13.1151 2.00000 50 -13.0870 2.00000 51 -12.8750 2.00000 52 -12.8510 2.00000 53 -12.6116 2.00000 54 -12.5710 2.00000 55 -11.7506 2.00000 56 -11.6846 2.00000 57 -11.5509 2.00000 58 -11.4701 2.00000 59 -11.4691 2.00000 60 -11.3917 2.00000 61 -11.1799 2.00000 62 -11.1360 2.00000 63 -10.9734 2.00000 64 -10.8783 2.00000 65 -10.8726 2.00000 66 -10.8545 2.00000 67 -10.7648 2.00000 68 -10.7602 2.00000 69 -10.6911 2.00000 70 -10.5497 2.00000 71 -10.2748 2.00000 72 -10.2533 2.00000 73 -10.0492 2.00000 74 -10.0287 2.00000 75 -9.9631 2.00000 76 -9.9215 2.00000 77 -9.7850 2.00000 78 -9.7221 2.00000 79 -9.6928 2.00000 80 -9.6201 2.00000 81 -9.6159 2.00000 82 -9.5159 2.00000 83 -9.4523 2.00000 84 -9.3600 2.00000 85 -9.1143 2.00000 86 -9.0524 2.00000 87 -8.6892 2.00000 88 -8.6076 2.00000 89 -8.5899 2.00000 90 -8.5828 2.00000 91 -8.4234 2.00000 92 -8.4200 2.00000 93 -8.2630 2.00000 94 -8.2580 2.00000 95 -8.2068 2.00000 96 -8.1449 2.00000 97 -8.1011 2.00000 98 -8.0786 2.00000 99 -8.0647 2.00000 100 -7.9907 2.00000 101 -7.9117 2.00000 102 -7.9063 2.00000 103 -7.8058 2.00000 104 -7.7911 2.00000 105 -7.7010 2.00000 106 -7.6365 2.00000 107 -7.6194 2.00000 108 -7.5826 2.00000 109 -7.5489 2.00000 110 -7.5345 2.00000 111 -7.4831 2.00000 112 -7.4672 2.00000 113 -7.4327 2.00000 114 -7.3156 2.00000 115 -7.2032 2.00000 116 -7.0904 2.00000 117 -6.9149 2.00000 118 -6.8196 2.00000 119 -6.7724 2.00000 120 -6.7226 2.00000 121 -6.7097 2.00000 122 -6.6525 2.00000 123 -6.4103 2.00000 124 -6.3502 2.00000 125 -6.2312 2.00000 126 -6.1646 2.00000 127 -6.1346 2.00000 128 -6.1089 2.00000 129 -5.9296 2.00000 130 -5.9270 2.00000 131 -5.8582 2.00000 132 -5.8297 2.00000 133 -5.6781 2.00000 134 -5.5689 2.00000 135 -5.2921 2.00000 136 -5.2825 2.00000 137 -4.9905 2.00000 138 -4.9758 2.00000 139 -4.8639 2.00000 140 -4.8346 2.00000 141 -4.5504 2.00000 142 -4.5300 2.00000 143 -4.3972 2.00000 144 -4.3960 2.00000 145 -4.3150 2.00000 146 -4.2683 2.00000 147 -3.9906 2.00000 148 -3.9711 2.00000 149 -3.9066 2.00000 150 -3.8824 2.00000 151 -3.8336 2.00000 152 -3.8120 2.00000 153 -3.4089 2.00000 154 -3.3791 2.00000 155 -2.5309 2.00000 156 -2.4748 2.00000 157 -2.2445 2.00000 158 -2.2174 2.00000 159 -2.0401 1.89625 160 -2.0280 1.80095 161 -1.3800 0.00000 162 -1.3405 0.00000 163 -0.3515 0.00000 164 -0.2160 0.00000 165 0.6241 0.00000 166 0.7124 0.00000 167 1.2055 0.00000 168 1.3387 0.00000 169 1.6159 0.00000 170 1.6917 0.00000 171 1.8316 0.00000 172 1.8580 0.00000 173 2.3869 0.00000 174 2.4330 0.00000 175 2.5569 0.00000 176 2.5693 0.00000 177 2.7444 0.00000 178 2.7782 0.00000 179 2.8662 0.00000 180 2.8793 0.00000 181 3.0640 0.00000 182 3.0981 0.00000 183 3.2386 0.00000 184 3.2741 0.00000 185 3.3370 0.00000 186 3.3792 0.00000 187 3.5188 0.00000 188 3.5308 0.00000 189 3.6350 0.00000 190 3.7173 0.00000 191 3.7770 0.00000 192 3.9000 0.00000 193 3.9930 0.00000 194 4.0252 0.00000 195 4.1485 0.00000 196 4.1855 0.00000 197 4.2698 0.00000 198 4.2933 0.00000 199 4.4526 0.00000 200 4.5490 0.00000 201 4.5831 0.00000 202 4.6470 0.00000 203 4.7246 0.00000 204 4.8407 0.00000 205 4.8818 0.00000 206 4.9285 0.00000 207 4.9819 0.00000 208 5.0426 0.00000 209 5.0529 0.00000 210 5.1081 0.00000 211 5.2291 0.00000 212 5.2799 0.00000 213 5.3601 0.00000 214 5.3606 0.00000 215 5.3949 0.00000 216 5.5467 0.00000 217 5.6072 0.00000 218 5.6226 0.00000 219 5.6596 0.00000 220 5.7071 0.00000 221 5.7263 0.00000 222 5.8050 0.00000 223 5.8971 0.00000 224 5.9570 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.003 -0.002 0.000 0.007 -0.004 9.683 30.962 0.001 0.013 -0.008 0.002 0.027 -0.016 0.000 0.001 6.912 0.001 -0.001 10.347 0.002 -0.001 0.003 0.013 0.001 6.913 0.001 0.002 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.346 0.000 0.002 10.347 0.002 -0.001 14.566 0.003 -0.002 0.007 0.027 0.002 10.348 0.002 0.003 14.568 0.003 -0.004 -0.016 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.005 0.000 0.002 -0.006 0.000 0.002 0.001 0.002 0.008 0.001 0.000 0.009 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.003 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 -0.000 0.001 -0.004 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.041 -0.008 -0.038 0.019 0.001 0.005 -0.003 0.008 0.003 -0.009 -0.012 0.014 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.097 0.000 0.004 -0.010 -0.000 -0.001 0.004 0.001 0.003 -0.002 -0.007 -0.038 0.001 0.000 0.097 -0.007 -0.000 -0.011 0.001 -0.003 0.002 0.000 0.014 -0.010 0.019 -0.001 0.004 -0.007 0.112 -0.001 0.001 -0.012 -0.009 -0.001 0.007 -0.018 -0.001 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.008 -0.001 0.004 -0.003 -0.009 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.003 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 0.000 0.007 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.012 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.014 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289702 Edisp (eV): -5.10595 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77938.55077 77864.53184-84439.95145 -128.18109 634.23150 74.28693 Hartree 82650.76827 82880.22943-76909.44236 -92.90961 314.28231 103.37843 E(xc) -1468.86226 -1470.66404 -1472.41711 -0.45071 1.69822 -0.17837 Local ************************157016.16918 221.36399 -870.21983 -198.73328 n-local -844.50105 -841.43781 -849.75576 0.14729 2.95610 0.28184 augment 203.72952 214.10597 217.93147 -0.16580 -5.19393 1.51126 Kinetic 6019.85406 6159.13146 6226.40018 -1.38452 -76.16957 21.05044 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.54115 -6.71193 -5.89895 0.00029 0.19143 0.00398 ------------------------------------------------------------------------------------- Total 1.40881 -0.54686 -4.22615 -1.58015 1.77624 1.60122 in kB 1.21608 -0.47205 -3.64803 -1.36399 1.53325 1.38218 external pressure = -0.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.716E+01 -.262E+01 0.142E+03 -.634E+01 0.245E+01 -.143E+03 -.700E+00 0.260E+00 0.128E+01 -.143E-04 0.790E-03 -.491E-02 0.716E+01 -.261E+01 0.142E+03 -.634E+01 0.245E+01 -.143E+03 -.700E+00 0.260E+00 0.128E+01 0.225E-03 -.471E-03 -.516E-02 0.638E+00 0.840E+00 -.277E+03 -.119E+01 -.642E+00 0.276E+03 0.587E+00 -.204E+00 0.153E+01 0.483E-04 0.217E-03 -.315E-02 0.638E+00 0.840E+00 -.277E+03 -.119E+01 -.642E+00 0.276E+03 0.587E+00 -.204E+00 0.153E+01 0.504E-04 0.193E-03 -.316E-02 0.301E+01 -.170E+02 -.282E+03 -.337E+01 0.192E+02 0.278E+03 0.254E+00 -.184E+01 0.460E+01 -.580E-04 0.270E-05 -.131E-01 0.436E+01 0.123E+02 0.988E+03 -.574E+01 -.142E+02 -.994E+03 0.146E+01 0.198E+01 0.615E+01 -.354E-03 0.751E-03 -.130E-01 0.301E+01 -.170E+02 -.282E+03 -.337E+01 0.192E+02 0.278E+03 0.254E+00 -.184E+01 0.460E+01 -.919E-04 -.169E-03 -.133E-01 0.436E+01 0.123E+02 0.988E+03 -.574E+01 -.142E+02 -.994E+03 0.146E+01 0.198E+01 0.615E+01 -.858E-03 0.703E-03 -.420E-02 -.190E+03 0.105E+03 -.252E+03 0.225E+03 -.126E+03 0.249E+03 -.355E+02 0.203E+02 0.333E+01 0.275E-03 -.694E-03 -.130E-01 0.206E+03 -.173E+03 0.109E+04 -.236E+03 0.204E+03 -.110E+04 0.302E+02 -.313E+02 0.137E+02 -.364E-02 0.511E-02 -.887E-02 -.190E+03 0.105E+03 -.252E+03 0.225E+03 -.126E+03 0.249E+03 -.355E+02 0.203E+02 0.333E+01 0.254E-03 -.695E-03 -.127E-01 0.206E+03 -.172E+03 0.109E+04 -.236E+03 0.204E+03 -.110E+04 0.302E+02 -.313E+02 0.137E+02 0.361E-02 -.481E-02 -.103E-01 0.134E+01 -.958E+02 -.810E+03 -.202E+01 0.109E+03 0.845E+03 0.593E+00 -.133E+02 -.344E+02 0.728E-04 -.495E-03 -.156E-01 0.379E+01 0.211E+03 0.128E+04 -.460E+01 -.248E+03 -.132E+04 0.847E+00 0.365E+02 0.396E+02 0.188E-03 0.507E-02 -.340E-02 0.134E+01 -.958E+02 -.810E+03 -.202E+01 0.109E+03 0.845E+03 0.593E+00 -.133E+02 -.344E+02 0.566E-04 -.607E-03 -.157E-01 0.379E+01 0.211E+03 0.128E+04 -.460E+01 -.248E+03 -.132E+04 0.847E+00 0.365E+02 0.396E+02 -.210E-03 -.540E-02 -.926E-02 -.523E+01 -.177E+03 0.123E+03 0.567E+01 0.210E+03 -.160E+03 -.343E+00 -.331E+02 0.372E+02 -.651E-04 0.544E-03 -.154E-01 0.584E+02 0.124E+03 0.519E+03 -.652E+02 -.140E+03 -.489E+03 0.677E+01 0.159E+02 -.298E+02 -.339E-04 0.257E-02 -.180E-01 -.523E+01 -.177E+03 0.123E+03 0.567E+01 0.210E+03 -.160E+03 -.343E+00 -.331E+02 0.372E+02 -.168E-03 -.564E-04 -.155E-01 0.584E+02 0.124E+03 0.519E+03 -.652E+02 -.140E+03 -.489E+03 0.677E+01 0.159E+02 -.298E+02 -.197E-02 -.368E-02 -.750E-02 0.181E+03 0.125E+03 -.235E+03 -.213E+03 -.151E+03 0.229E+03 0.328E+02 0.256E+02 0.586E+01 0.137E-02 0.109E-02 -.128E-01 -.256E+03 -.842E+02 0.101E+04 0.293E+03 0.101E+03 -.102E+04 -.368E+02 -.169E+02 0.481E+01 -.344E-02 -.213E-02 -.111E-01 0.181E+03 0.125E+03 -.235E+03 -.213E+03 -.151E+03 0.229E+03 0.328E+02 0.256E+02 0.586E+01 0.131E-02 0.110E-02 -.132E-01 -.257E+03 -.842E+02 0.101E+04 0.293E+03 0.101E+03 -.102E+04 -.368E+02 -.169E+02 0.481E+01 0.445E-02 0.338E-02 -.876E-02 -.206E+02 -.249E+02 0.225E+03 0.352E+01 0.275E+02 -.261E+03 0.171E+02 -.262E+01 0.358E+02 0.303E-03 0.162E-02 -.162E-01 0.327E+02 0.344E+02 0.564E+03 -.277E+02 -.468E+02 -.536E+03 -.482E+01 0.123E+02 -.278E+02 -.304E-02 0.335E-02 -.124E-01 -.206E+02 -.249E+02 0.225E+03 0.352E+01 0.275E+02 -.261E+03 0.171E+02 -.262E+01 0.358E+02 -.842E-04 0.306E-03 -.156E-01 0.326E+02 0.344E+02 0.564E+03 -.277E+02 -.468E+02 -.536E+03 -.482E+01 0.123E+02 -.278E+02 -.617E-04 -.259E-02 -.137E-01 -.303E+02 0.472E+02 0.652E+02 0.670E+02 -.682E+02 -.626E+02 -.368E+02 0.211E+02 -.279E+01 0.144E-02 -.108E-04 -.147E-01 0.446E+02 -.650E+02 0.785E+03 -.722E+02 0.775E+02 -.780E+03 0.275E+02 -.126E+02 -.476E+01 -.696E-03 -.364E-02 -.107E-01 -.303E+02 0.472E+02 0.652E+02 0.670E+02 -.682E+02 -.626E+02 -.368E+02 0.211E+02 -.279E+01 0.107E-02 0.106E-02 -.148E-01 0.446E+02 -.650E+02 0.785E+03 -.722E+02 0.775E+02 -.780E+03 0.275E+02 -.126E+02 -.476E+01 0.195E-02 0.520E-02 -.112E-01 0.443E+02 -.129E+02 0.204E+03 -.631E+02 0.289E+02 -.176E+03 0.186E+02 -.162E+02 -.281E+02 0.196E-02 0.126E-02 -.133E-01 -.394E+02 -.438E+01 0.501E+03 0.241E+02 -.119E+02 -.477E+03 0.152E+02 0.163E+02 -.246E+02 0.715E-03 0.820E-03 -.139E-01 0.443E+02 -.129E+02 0.204E+03 -.631E+02 0.289E+02 -.176E+03 0.186E+02 -.162E+02 -.281E+02 0.189E-02 0.206E-03 -.171E-01 -.394E+02 -.438E+01 0.501E+03 0.241E+02 -.119E+02 -.477E+03 0.152E+02 0.163E+02 -.246E+02 0.279E-02 -.882E-04 -.103E-01 0.302E+01 0.623E+01 -.753E+03 -.159E+02 -.462E+01 0.780E+03 0.131E+02 -.174E+01 -.272E+02 -.137E-02 -.329E-03 -.116E-01 -.249E+02 -.389E+01 -.109E+04 0.102E+02 0.354E+02 0.111E+04 0.147E+02 -.314E+02 -.244E+02 -.115E-02 -.431E-03 -.318E-02 0.302E+01 0.623E+01 -.753E+03 -.159E+02 -.462E+01 0.780E+03 0.131E+02 -.174E+01 -.272E+02 -.137E-02 -.421E-03 -.116E-01 -.249E+02 -.389E+01 -.109E+04 0.102E+02 0.354E+02 0.111E+04 0.147E+02 -.314E+02 -.244E+02 -.115E-02 -.444E-03 -.320E-02 0.106E+02 -.154E+02 -.782E+03 0.294E+01 0.193E+02 0.811E+03 -.135E+02 -.406E+01 -.289E+02 -.154E-02 -.123E-02 -.928E-02 -.223E+02 0.455E+01 -.103E+04 0.568E+02 0.773E+01 0.103E+04 -.345E+02 -.123E+02 -.248E+01 -.662E-03 0.148E-03 -.713E-02 0.106E+02 -.154E+02 -.782E+03 0.294E+01 0.193E+02 0.811E+03 -.135E+02 -.406E+01 -.289E+02 -.155E-02 -.114E-02 -.933E-02 -.223E+02 0.455E+01 -.103E+04 0.568E+02 0.773E+01 0.103E+04 -.345E+02 -.123E+02 -.248E+01 -.668E-03 0.153E-03 -.708E-02 0.184E+02 -.587E+02 -.107E+04 -.199E+02 0.791E+02 0.103E+04 0.149E+01 -.203E+02 0.369E+02 -.724E-03 0.135E-02 -.607E-03 -.124E+01 0.672E+01 -.472E+03 0.311E+01 -.695E+00 0.501E+03 -.197E+01 -.608E+01 -.285E+02 -.255E-04 -.354E-03 -.126E-01 0.184E+02 -.587E+02 -.107E+04 -.199E+02 0.791E+02 0.103E+04 0.149E+01 -.203E+02 0.369E+02 -.730E-03 0.138E-02 -.616E-03 -.124E+01 0.672E+01 -.472E+03 0.311E+01 -.695E+00 0.501E+03 -.197E+01 -.608E+01 -.285E+02 -.377E-04 -.254E-03 -.124E-01 0.149E+01 -.398E+02 -.378E+02 -.297E+01 0.448E+02 0.442E+02 0.147E+01 -.500E+01 -.639E+01 -.636E-05 -.666E-04 -.279E-02 0.287E+01 0.162E+02 0.173E+03 -.924E+00 -.191E+02 -.178E+03 -.198E+01 0.288E+01 0.507E+01 -.614E-03 0.649E-03 -.163E-02 0.149E+01 -.398E+02 -.378E+02 -.297E+01 0.448E+02 0.442E+02 0.147E+01 -.500E+01 -.639E+01 -.350E-04 -.157E-03 -.269E-02 0.286E+01 0.162E+02 0.173E+03 -.924E+00 -.191E+02 -.178E+03 -.198E+01 0.288E+01 0.507E+01 0.618E-03 -.854E-03 -.240E-02 -.576E+02 0.317E+02 0.154E+02 0.641E+02 -.366E+02 -.135E+02 -.650E+01 0.489E+01 -.182E+01 -.978E-04 0.178E-03 -.276E-02 0.356E+02 -.250E+02 0.125E+03 -.405E+02 0.302E+02 -.127E+03 0.470E+01 -.518E+01 0.193E+01 -.342E-03 0.693E-03 -.236E-02 -.576E+02 0.317E+02 0.154E+02 0.641E+02 -.366E+02 -.135E+02 -.650E+01 0.489E+01 -.182E+01 -.170E-03 -.434E-04 -.271E-02 0.356E+02 -.250E+02 0.125E+03 -.405E+02 0.302E+02 -.127E+03 0.470E+01 -.518E+01 0.193E+01 0.113E-03 -.686E-03 -.171E-02 0.627E+02 0.268E+02 0.432E+02 -.701E+02 -.301E+02 -.453E+02 0.736E+01 0.318E+01 0.211E+01 0.804E-05 -.158E-03 -.275E-02 -.390E+02 -.240E+02 0.121E+03 0.455E+02 0.276E+02 -.121E+03 -.640E+01 -.366E+01 -.397E+00 -.468E-03 -.703E-03 -.159E-02 0.627E+02 0.268E+02 0.432E+02 -.701E+02 -.301E+02 -.453E+02 0.736E+01 0.318E+01 0.211E+01 -.299E-04 0.591E-04 -.275E-02 -.390E+02 -.240E+02 0.121E+03 0.455E+02 0.276E+02 -.121E+03 -.640E+01 -.366E+01 -.397E+00 0.454E-03 0.660E-03 -.224E-02 0.182E+02 -.577E+02 -.102E+02 -.196E+02 0.655E+02 0.128E+02 0.139E+01 -.770E+01 -.247E+01 0.163E-03 -.854E-04 -.259E-02 -.155E+02 0.282E+02 0.179E+03 0.166E+02 -.342E+02 -.183E+03 -.981E+00 0.618E+01 0.371E+01 -.297E-03 -.109E-02 -.188E-02 0.182E+02 -.577E+02 -.102E+02 -.196E+02 0.655E+02 0.128E+02 0.139E+01 -.770E+01 -.247E+01 0.123E-03 0.227E-04 -.269E-02 -.155E+02 0.282E+02 0.179E+03 0.166E+02 -.342E+02 -.183E+03 -.981E+00 0.618E+01 0.371E+01 0.408E-03 0.116E-02 -.166E-02 -.664E+02 -.315E+01 0.660E+02 0.739E+02 0.264E+01 -.679E+02 -.759E+01 0.391E+00 0.201E+01 0.333E-03 0.139E-03 -.223E-02 -.108E+01 -.284E+01 0.166E+03 -.201E+01 0.348E+01 -.171E+03 0.299E+01 -.604E+00 0.542E+01 -.500E-03 0.140E-03 -.258E-02 -.664E+02 -.315E+01 0.660E+02 0.739E+02 0.264E+01 -.679E+02 -.759E+01 0.391E+00 0.201E+01 0.157E-03 -.585E-04 -.291E-02 -.108E+01 -.284E+01 0.166E+03 -.201E+01 0.348E+01 -.171E+03 0.299E+01 -.604E+00 0.542E+01 0.641E-03 -.622E-04 -.133E-02 0.315E+02 0.390E+02 0.818E+02 -.341E+02 -.436E+02 -.858E+02 0.268E+01 0.470E+01 0.393E+01 -.501E-04 -.211E-03 -.209E-02 -.606E+02 -.406E+02 0.992E+02 0.674E+02 0.450E+02 -.100E+03 -.680E+01 -.434E+01 0.645E+00 -.191E-03 -.140E-03 -.239E-02 0.315E+02 0.390E+02 0.818E+02 -.341E+02 -.436E+02 -.858E+02 0.268E+01 0.470E+01 0.393E+01 0.357E-04 -.174E-03 -.313E-02 -.606E+02 -.406E+02 0.992E+02 0.674E+02 0.450E+02 -.100E+03 -.680E+01 -.434E+01 0.645E+00 -.992E-04 -.187E-05 -.197E-02 0.720E+01 -.157E+02 -.493E+02 -.854E+01 0.197E+02 0.441E+02 0.136E+01 -.394E+01 0.513E+01 -.112E-03 0.638E-04 -.210E-02 0.246E+02 0.786E+02 -.175E+03 -.272E+02 -.866E+02 0.175E+03 0.267E+01 0.785E+01 0.190E+00 0.467E-04 -.167E-03 -.687E-03 0.720E+01 -.157E+02 -.493E+02 -.854E+01 0.197E+02 0.441E+02 0.136E+01 -.394E+01 0.513E+01 -.113E-03 0.447E-04 -.208E-02 0.246E+02 0.786E+02 -.175E+03 -.272E+02 -.866E+02 0.175E+03 0.267E+01 0.785E+01 0.190E+00 0.463E-04 -.167E-03 -.692E-03 -.415E+02 0.184E+02 -.942E+02 0.467E+02 -.223E+02 0.925E+02 -.527E+01 0.384E+01 0.187E+01 -.140E-03 0.631E-04 -.193E-02 -.650E+02 0.219E+00 -.132E+03 0.719E+02 -.193E-03 0.127E+03 -.674E+01 -.220E+00 0.456E+01 0.121E-03 -.304E-04 -.140E-02 -.415E+02 0.184E+02 -.942E+02 0.467E+02 -.223E+02 0.925E+02 -.527E+01 0.384E+01 0.187E+01 -.143E-03 0.436E-04 -.193E-02 -.650E+02 0.219E+00 -.132E+03 0.719E+02 -.193E-03 0.127E+03 -.674E+01 -.220E+00 0.456E+01 0.121E-03 -.335E-04 -.141E-02 0.434E+02 0.183E+02 -.107E+03 -.490E+02 -.222E+02 0.106E+03 0.570E+01 0.394E+01 0.152E+01 0.423E-04 0.160E-04 -.184E-02 0.688E+02 -.177E+02 -.220E+03 -.758E+02 0.193E+02 0.225E+03 0.695E+01 -.161E+01 -.425E+01 -.196E-03 0.636E-04 -.557E-03 0.434E+02 0.183E+02 -.107E+03 -.490E+02 -.222E+02 0.106E+03 0.570E+01 0.394E+01 0.152E+01 0.410E-04 0.344E-04 -.185E-02 0.688E+02 -.177E+02 -.220E+03 -.758E+02 0.193E+02 0.225E+03 0.695E+01 -.161E+01 -.425E+01 -.196E-03 0.647E-04 -.552E-03 -.831E+00 -.225E+02 -.508E+02 0.195E+01 0.267E+02 0.456E+02 -.107E+01 -.421E+01 0.551E+01 0.101E-03 0.133E-03 -.213E-02 0.351E+01 0.460E+02 -.122E+03 -.503E+01 -.517E+02 0.118E+03 0.144E+01 0.567E+01 0.421E+01 -.164E-03 -.228E-03 -.172E-02 -.831E+00 -.225E+02 -.508E+02 0.195E+01 0.267E+02 0.456E+02 -.107E+01 -.421E+01 0.551E+01 0.979E-04 0.153E-03 -.215E-02 0.351E+01 0.460E+02 -.122E+03 -.503E+01 -.517E+02 0.118E+03 0.144E+01 0.567E+01 0.421E+01 -.164E-03 -.231E-03 -.171E-02 0.678E+02 0.869E+01 -.233E+03 -.742E+02 -.979E+01 0.238E+03 0.641E+01 0.117E+01 -.508E+01 -.909E-04 0.113E-03 0.727E-03 0.392E+02 0.569E+01 -.119E+02 -.458E+02 -.648E+01 0.747E+01 0.658E+01 0.784E+00 0.441E+01 -.154E-03 -.178E-04 -.229E-02 0.678E+02 0.869E+01 -.233E+03 -.742E+02 -.979E+01 0.238E+03 0.641E+01 0.117E+01 -.508E+01 -.913E-04 0.116E-03 0.726E-03 0.392E+02 0.569E+01 -.119E+02 -.458E+02 -.648E+01 0.747E+01 0.658E+01 0.784E+00 0.441E+01 -.164E-03 0.219E-05 -.224E-02 -.681E+02 0.141E+02 -.226E+03 0.751E+02 -.164E+02 0.230E+03 -.695E+01 0.228E+01 -.391E+01 0.804E-04 0.478E-04 0.611E-03 -.313E+02 0.136E+02 -.146E+02 0.374E+02 -.155E+02 0.104E+02 -.611E+01 0.186E+01 0.419E+01 0.103E-03 0.421E-04 -.218E-02 -.681E+02 0.141E+02 -.226E+03 0.751E+02 -.164E+02 0.230E+03 -.695E+01 0.228E+01 -.391E+01 0.810E-04 0.446E-04 0.612E-03 -.313E+02 0.136E+02 -.146E+02 0.374E+02 -.155E+02 0.104E+02 -.611E+01 0.186E+01 0.419E+01 0.980E-04 0.260E-04 -.223E-02 ----------------------------------------------------------------------------------------------- -.232E+02 0.808E+02 0.823E+02 0.711E-12 -.627E-12 -.103E-10 0.232E+02 -.809E+02 -.817E+02 -.233E-02 0.762E-02 -.590E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11596 -0.12067 15.16236 0.134007 0.093809 -0.173449 3.48927 4.82963 15.16236 0.134007 0.093809 -0.173449 6.76506 9.14655 21.16828 0.035157 -0.020082 -0.051703 3.15982 4.19625 21.16828 0.035157 -0.020082 -0.051703 3.15998 8.05230 18.75037 -0.088264 0.309612 0.171806 3.87509 1.76549 12.52991 0.086189 0.042465 -0.067395 6.76521 3.10201 18.75037 -0.088264 0.309612 0.171806 0.26985 6.71579 12.52991 0.086189 0.042465 -0.067395 0.81358 2.29057 18.74857 0.045778 -0.125114 -0.145234 6.46308 7.77346 12.35520 -0.092292 0.066659 0.041942 4.41882 7.24087 18.74857 0.045778 -0.125114 -0.145234 2.85784 2.82317 12.35520 -0.092292 0.066659 0.041942 3.09037 8.74501 20.11950 -0.075787 0.027718 0.054570 3.85354 0.76934 11.48914 0.034563 -0.182454 -0.118209 6.69561 3.79471 20.11950 -0.075787 0.027718 0.054570 0.24831 5.71964 11.48914 0.034563 -0.182454 -0.118209 3.16459 9.02927 17.68065 0.091280 -0.007243 0.071534 3.61093 1.08276 13.90610 -0.017322 -0.040239 0.196765 6.76983 4.07898 17.68065 0.091280 -0.007243 0.071534 0.00570 6.03305 13.90610 -0.017322 -0.040239 0.196765 1.98997 7.12758 18.68998 0.031607 -0.050872 -0.209428 5.23407 2.41467 12.67052 0.004130 -0.028202 0.017592 5.59521 2.17729 18.68998 0.031607 -0.050872 -0.209428 1.62883 7.36496 12.67052 0.004130 -0.028202 0.017592 1.37360 0.79162 16.36331 0.043322 0.053758 -0.032674 5.37101 8.98576 14.32494 0.192016 -0.084508 -0.031205 4.97884 5.74191 16.36331 0.043322 0.053758 -0.032674 1.76578 4.03547 14.32494 0.192016 -0.084508 -0.031205 2.28606 4.88385 16.99732 -0.051394 0.013067 -0.158561 4.82711 4.82838 13.66852 -0.075126 -0.108090 0.171612 5.89130 -0.06644 16.99732 -0.051394 0.013067 -0.158561 1.22187 9.77867 13.66852 -0.075126 -0.108090 0.171612 0.59842 7.85385 15.74475 -0.134371 -0.098327 -0.021886 6.69186 1.93620 14.72452 -0.071608 0.010617 0.076015 4.20365 2.90355 15.74475 -0.134371 -0.098327 -0.021886 3.08663 6.88650 14.72452 -0.071608 0.010617 0.076015 1.10481 0.51042 20.56378 0.154352 -0.140681 0.057443 1.16258 8.05253 22.37929 -0.034658 0.144779 -0.380990 4.71004 5.46071 20.56378 0.154352 -0.140681 0.057443 4.76781 3.10224 22.37929 -0.034658 0.144779 -0.380990 1.57460 5.36657 20.59547 -0.023405 -0.127955 -0.046296 1.96442 2.65057 21.99767 0.042053 0.040584 0.032646 5.17984 0.41628 20.59547 -0.023405 -0.127955 -0.046296 5.56965 7.60087 21.99767 0.042053 0.040584 0.032646 3.13146 5.26529 23.02229 -0.000407 0.090698 0.051095 3.27880 3.08756 19.51172 -0.097356 -0.042623 0.021977 6.73669 0.31499 23.02229 -0.000407 0.090698 0.051095 6.88403 8.03785 19.51172 -0.097356 -0.042623 0.021977 1.21251 1.36849 17.13336 -0.039655 -0.011834 0.012439 5.71074 8.51062 13.47214 -0.029776 0.016663 0.121005 4.81774 6.31879 17.13336 -0.039655 -0.011834 0.012439 2.10550 3.56032 13.47214 -0.029776 0.016663 0.121005 2.13384 0.22798 16.59988 -0.021090 -0.053333 0.074788 4.72970 9.70486 14.04621 -0.174431 0.027706 -0.017961 5.73908 5.17828 16.59988 -0.021090 -0.053333 0.074788 1.12446 4.75456 14.04621 -0.174431 0.027706 -0.017961 1.40759 4.52973 16.75312 0.016870 -0.056940 -0.026683 5.70005 5.30910 13.72242 -0.018367 -0.042629 -0.024152 5.01282 9.48003 16.75312 0.016870 -0.056940 -0.026683 2.09482 0.35880 13.72242 -0.018367 -0.042629 -0.024152 2.10056 5.80045 17.28773 -0.021074 0.037497 0.044391 4.97931 3.97170 13.17226 0.086693 0.177018 -0.122161 5.70580 0.85016 17.28773 -0.021074 0.037497 0.044391 1.37408 8.92200 13.17226 0.086693 0.177018 -0.122161 1.55141 7.80235 15.48416 -0.041056 -0.091297 0.057139 6.19626 2.05092 13.82709 -0.107864 0.020277 0.024363 5.15665 2.85206 15.48416 -0.041056 -0.091297 0.057139 2.59102 7.00122 13.82709 -0.107864 0.020277 0.024363 0.20823 7.13817 15.12855 0.104060 0.120933 -0.013724 0.30619 2.46415 14.63547 0.004683 -0.006340 -0.046775 3.81347 2.18788 15.12855 0.104060 0.120933 -0.013724 3.91143 7.41445 14.63547 0.004683 -0.006340 -0.046775 0.90359 1.11617 19.77062 -0.000215 0.067805 -0.039856 0.86229 7.12355 22.34650 0.014611 -0.092873 -0.049509 4.50882 6.06647 19.77062 -0.000215 0.067805 -0.039856 4.46753 2.17326 22.34650 0.014611 -0.092873 -0.049509 1.89027 9.83512 20.27338 -0.088421 0.017137 0.118838 1.97408 8.05881 21.82520 0.090284 0.013039 -0.183236 5.49551 4.88482 20.27338 -0.088421 0.017137 0.118838 5.57931 3.10852 21.82520 0.090284 0.013039 -0.183236 0.76974 4.80749 20.36401 0.051535 0.015155 0.075504 1.14352 2.83232 22.48825 -0.017012 -0.006864 -0.007136 4.37497 -0.14280 20.36401 0.051535 0.015155 0.075504 4.74875 7.78262 22.48825 -0.017012 -0.006864 -0.007136 1.72438 5.96645 19.79704 0.063700 0.033711 0.267437 1.74091 1.86154 21.41468 -0.061471 -0.008706 0.072361 5.32962 1.01615 19.79704 0.063700 0.033711 0.267437 5.34615 6.81184 21.41468 -0.061471 -0.008706 0.072361 2.38775 5.11281 23.63585 0.007677 0.051988 0.039155 2.46793 2.98645 18.95908 -0.006632 0.012459 -0.009253 5.99298 0.16251 23.63585 0.007677 0.051988 0.039155 6.07317 7.93675 18.95908 -0.006632 0.012459 -0.009253 0.33031 0.03968 23.50531 0.004468 -0.082276 0.066057 0.46537 7.79576 18.96400 0.050017 0.004326 0.039002 3.93555 4.98997 23.50531 0.004468 -0.082276 0.066057 4.07060 2.84546 18.96400 0.050017 0.004326 0.039002 ----------------------------------------------------------------------------------- total drift: -0.005054 -0.001322 0.018072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7215658238 eV energy without entropy= -503.7006713020 energy(sigma->0) = -503.71111856 d Force = 0.5504954E-01[ 0.394E-01, 0.707E-01] d Energy = 0.5492757E-01 0.122E-03 d Force =-0.2048755E+02[-0.202E+02,-0.207E+02] d Ewald =-0.2048762E+02 0.689E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054928 1 .order -0.055050 -0.070670 -0.039429 (g-gl).g = 0.211E+00 g.g = 0.220E+00 gl.gl = 0.267E+00 g(Force) = 0.220E+00 g(Stress)= 0.000E+00 ortho =-0.421E-02 gamma = 0.79174 trial = 0.32602 opt step = 0.76129 (harmonic = 0.73748) maximal distance =0.04703956 next E = -503.747596 (d E = -0.08096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4663839E-01 (-0.3658602E+01) number of electron 320.0000013 magnetization augmentation part 24.2863070 magnetization free energy = -0.498568987594E+03 energy without entropy= -0.498547889553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6795474E-01 (-0.7888449E-01) number of electron 320.0000013 magnetization augmentation part 24.2911451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 free energy = -0.498636942331E+03 energy without entropy= -0.498615766489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3628577E-02 (-0.1746596E-02) number of electron 320.0000013 magnetization augmentation part 24.2866792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 1.0797 1.0797 free energy = -0.498633313754E+03 energy without entropy= -0.498612259562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1123471E-01 (-0.9029568E-02) number of electron 320.0000013 magnetization augmentation part 24.2806196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 1.5711 1.0292 0.2649 free energy = -0.498644548462E+03 energy without entropy= -0.498626826513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1254097E-01 (-0.2181324E-02) number of electron 320.0000013 magnetization augmentation part 24.2855252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 2.2540 1.0133 1.0133 0.2464 free energy = -0.498632007491E+03 energy without entropy= -0.498610775964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1582370E-03 (-0.2682200E-03) number of electron 320.0000013 magnetization augmentation part 24.2814006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 2.3451 1.0450 1.0450 0.6701 0.2514 free energy = -0.498632165728E+03 energy without entropy= -0.498611127229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8358830E-04 (-0.2043415E-03) number of electron 320.0000013 magnetization augmentation part 24.2859246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 2.4109 1.0968 1.0968 0.2534 0.6458 0.5216 free energy = -0.498632082140E+03 energy without entropy= -0.498610858962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3266706E-04 (-0.5085552E-04) number of electron 320.0000013 magnetization augmentation part 24.2840575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.5040 1.6262 1.1520 0.8947 0.8947 0.2545 0.4223 free energy = -0.498632049473E+03 energy without entropy= -0.498610863274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8171264E-07 (-0.1481952E-04) number of electron 320.0000013 magnetization augmentation part 24.2847929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 2.5934 1.9033 1.1287 0.9687 0.9687 0.8261 0.2547 0.4015 free energy = -0.498632049391E+03 energy without entropy= -0.498610832430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4603138E-05 (-0.3465949E-05) number of electron 320.0000013 magnetization augmentation part 24.2847929 magnetization free energy = -0.498632053994E+03 energy without entropy= -0.498610847480E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5678 2 -41.5677 3 -44.6510 4 -44.6510 5 -99.8667 6 -96.1175 7 -99.8667 8 -96.1170 9 -79.6950 10 -75.8484 11 -79.6951 12 -75.8489 13 -79.7312 14 -75.5333 15 -79.7311 16 -75.5328 17 -79.1798 18 -76.2052 19 -79.1798 20 -76.2052 21 -79.5866 22 -76.0634 23 -79.5865 24 -76.0630 25 -78.4898 26 -77.0478 27 -78.4899 28 -77.0478 29 -78.7861 30 -76.4695 31 -78.7861 32 -76.4694 33 -77.4163 34 -77.5141 35 -77.4162 36 -77.5143 37 -80.5345 38 -81.1681 39 -80.5345 40 -81.1681 41 -80.0804 42 -80.9842 43 -80.0804 44 -80.9842 45 -81.7830 46 -79.9344 47 -81.7830 48 -79.9344 49 -42.4740 50 -39.6459 51 -42.4741 52 -39.6460 53 -42.2583 54 -40.1248 55 -42.2584 56 -40.1247 57 -42.5091 58 -39.8229 59 -42.5091 60 -39.8229 61 -42.6078 62 -39.6203 63 -42.6078 64 -39.6200 65 -41.0475 66 -40.0097 67 -41.0472 68 -40.0099 69 -40.2577 70 -41.1852 71 -40.2574 72 -41.1855 73 -43.4492 74 -44.9629 75 -43.4492 76 -44.9629 77 -43.5267 78 -44.6697 79 -43.5267 80 -44.6697 81 -43.2360 82 -44.9880 83 -43.2360 84 -44.9880 85 -43.1525 86 -43.9136 87 -43.1525 88 -43.9136 89 -45.6203 90 -43.3551 91 -45.6203 92 -43.3552 93 -45.4807 94 -43.1514 95 -45.4807 96 -43.1513 E-fermi : -1.9972 XC(G=0): -4.3601 alpha+bet : -3.1374 Fermi energy: -1.9971779134 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2818 2.00000 2 -28.2647 2.00000 3 -26.5058 2.00000 4 -26.4924 2.00000 5 -25.8743 2.00000 6 -25.8697 2.00000 7 -25.6621 2.00000 8 -25.6383 2.00000 9 -25.1448 2.00000 10 -25.0578 2.00000 11 -24.7653 2.00000 12 -24.7345 2.00000 13 -24.5868 2.00000 14 -24.5700 2.00000 15 -24.5694 2.00000 16 -24.5381 2.00000 17 -24.1555 2.00000 18 -24.1400 2.00000 19 -24.1089 2.00000 20 -24.0696 2.00000 21 -23.9350 2.00000 22 -23.7947 2.00000 23 -23.5453 2.00000 24 -23.5128 2.00000 25 -23.2476 2.00000 26 -23.2344 2.00000 27 -22.2078 2.00000 28 -22.1850 2.00000 29 -21.9066 2.00000 30 -21.8966 2.00000 31 -21.5964 2.00000 32 -21.5121 2.00000 33 -21.1882 2.00000 34 -21.0874 2.00000 35 -20.5007 2.00000 36 -20.4929 2.00000 37 -20.3805 2.00000 38 -20.3387 2.00000 39 -20.2404 2.00000 40 -20.1102 2.00000 41 -14.6475 2.00000 42 -14.3241 2.00000 43 -14.2960 2.00000 44 -14.1649 2.00000 45 -13.7386 2.00000 46 -13.5927 2.00000 47 -13.4611 2.00000 48 -13.3613 2.00000 49 -13.2743 2.00000 50 -13.0630 2.00000 51 -13.0355 2.00000 52 -12.7548 2.00000 53 -12.5338 2.00000 54 -12.3658 2.00000 55 -11.8555 2.00000 56 -11.7697 2.00000 57 -11.6898 2.00000 58 -11.5129 2.00000 59 -11.4103 2.00000 60 -11.3879 2.00000 61 -11.3302 2.00000 62 -11.2345 2.00000 63 -11.1785 2.00000 64 -10.9980 2.00000 65 -10.9588 2.00000 66 -10.8753 2.00000 67 -10.6717 2.00000 68 -10.6477 2.00000 69 -10.5581 2.00000 70 -10.4059 2.00000 71 -10.2311 2.00000 72 -10.1819 2.00000 73 -10.0619 2.00000 74 -10.0473 2.00000 75 -9.9503 2.00000 76 -9.9106 2.00000 77 -9.8559 2.00000 78 -9.7881 2.00000 79 -9.6296 2.00000 80 -9.5886 2.00000 81 -9.5578 2.00000 82 -9.5266 2.00000 83 -9.4216 2.00000 84 -9.3791 2.00000 85 -9.1895 2.00000 86 -8.7271 2.00000 87 -8.6547 2.00000 88 -8.6466 2.00000 89 -8.5892 2.00000 90 -8.5052 2.00000 91 -8.4788 2.00000 92 -8.3765 2.00000 93 -8.2349 2.00000 94 -8.2314 2.00000 95 -8.2043 2.00000 96 -8.1677 2.00000 97 -8.1422 2.00000 98 -8.0291 2.00000 99 -7.9459 2.00000 100 -7.9286 2.00000 101 -7.8724 2.00000 102 -7.8535 2.00000 103 -7.8345 2.00000 104 -7.7570 2.00000 105 -7.7275 2.00000 106 -7.6840 2.00000 107 -7.6792 2.00000 108 -7.5878 2.00000 109 -7.5793 2.00000 110 -7.5499 2.00000 111 -7.4254 2.00000 112 -7.3285 2.00000 113 -7.3259 2.00000 114 -7.3180 2.00000 115 -7.1438 2.00000 116 -6.9580 2.00000 117 -6.9021 2.00000 118 -6.8372 2.00000 119 -6.7546 2.00000 120 -6.7252 2.00000 121 -6.7168 2.00000 122 -6.6644 2.00000 123 -6.4460 2.00000 124 -6.4424 2.00000 125 -6.3613 2.00000 126 -6.0989 2.00000 127 -6.0641 2.00000 128 -6.0036 2.00000 129 -5.8772 2.00000 130 -5.8743 2.00000 131 -5.8558 2.00000 132 -5.8302 2.00000 133 -5.6159 2.00000 134 -5.5534 2.00000 135 -5.3185 2.00000 136 -5.2988 2.00000 137 -4.9759 2.00000 138 -4.9065 2.00000 139 -4.8839 2.00000 140 -4.7061 2.00000 141 -4.6299 2.00000 142 -4.4454 2.00000 143 -4.4264 2.00000 144 -4.3861 2.00000 145 -4.2636 2.00000 146 -4.2508 2.00000 147 -4.0253 2.00000 148 -3.9455 2.00000 149 -3.9090 2.00000 150 -3.9030 2.00000 151 -3.8036 2.00000 152 -3.7970 2.00000 153 -3.4321 2.00000 154 -3.3987 2.00000 155 -2.5290 2.00000 156 -2.4414 2.00000 157 -2.2995 2.00000 158 -2.2256 2.00000 159 -2.0635 1.93941 160 -2.0551 1.89841 161 -2.0269 1.60026 162 -0.8674 0.00000 163 -0.2515 0.00000 164 -0.0490 0.00000 165 0.6879 0.00000 166 0.9008 0.00000 167 1.1197 0.00000 168 1.4274 0.00000 169 1.5557 0.00000 170 1.6631 0.00000 171 1.9101 0.00000 172 2.0087 0.00000 173 2.1938 0.00000 174 2.3275 0.00000 175 2.4379 0.00000 176 2.4628 0.00000 177 2.6685 0.00000 178 2.7822 0.00000 179 2.8989 0.00000 180 2.9196 0.00000 181 3.0140 0.00000 182 3.0712 0.00000 183 3.1007 0.00000 184 3.3003 0.00000 185 3.3104 0.00000 186 3.3767 0.00000 187 3.5627 0.00000 188 3.6058 0.00000 189 3.7633 0.00000 190 3.7944 0.00000 191 3.8722 0.00000 192 4.0220 0.00000 193 4.0669 0.00000 194 4.0903 0.00000 195 4.1068 0.00000 196 4.1962 0.00000 197 4.2723 0.00000 198 4.2808 0.00000 199 4.3285 0.00000 200 4.4974 0.00000 201 4.5241 0.00000 202 4.6498 0.00000 203 4.6691 0.00000 204 4.7624 0.00000 205 4.7994 0.00000 206 4.8363 0.00000 207 5.0511 0.00000 208 5.0555 0.00000 209 5.1340 0.00000 210 5.2679 0.00000 211 5.3105 0.00000 212 5.3794 0.00000 213 5.4067 0.00000 214 5.5423 0.00000 215 5.5485 0.00000 216 5.5997 0.00000 217 5.6191 0.00000 218 5.6765 0.00000 219 5.6901 0.00000 220 5.7218 0.00000 221 5.7260 0.00000 222 5.8193 0.00000 223 5.9013 0.00000 224 5.9032 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2753 2.00000 2 -28.2668 2.00000 3 -26.5023 2.00000 4 -26.4955 2.00000 5 -25.8723 2.00000 6 -25.8699 2.00000 7 -25.6585 2.00000 8 -25.6464 2.00000 9 -25.1243 2.00000 10 -25.0810 2.00000 11 -24.8019 2.00000 12 -24.7758 2.00000 13 -24.5820 2.00000 14 -24.5740 2.00000 15 -24.5734 2.00000 16 -24.5672 2.00000 17 -24.1361 2.00000 18 -24.1357 2.00000 19 -24.0702 2.00000 20 -24.0401 2.00000 21 -23.8792 2.00000 22 -23.8031 2.00000 23 -23.5452 2.00000 24 -23.5287 2.00000 25 -23.2409 2.00000 26 -23.2339 2.00000 27 -22.2012 2.00000 28 -22.1892 2.00000 29 -21.9209 2.00000 30 -21.9147 2.00000 31 -21.5613 2.00000 32 -21.5180 2.00000 33 -21.1619 2.00000 34 -21.1140 2.00000 35 -20.4906 2.00000 36 -20.4808 2.00000 37 -20.3986 2.00000 38 -20.3689 2.00000 39 -20.1930 2.00000 40 -20.1315 2.00000 41 -14.6304 2.00000 42 -14.4368 2.00000 43 -14.3172 2.00000 44 -14.3035 2.00000 45 -13.6838 2.00000 46 -13.6154 2.00000 47 -13.4691 2.00000 48 -13.4118 2.00000 49 -13.2120 2.00000 50 -13.1105 2.00000 51 -12.8892 2.00000 52 -12.7785 2.00000 53 -12.6632 2.00000 54 -12.3324 2.00000 55 -11.8620 2.00000 56 -11.8578 2.00000 57 -11.5253 2.00000 58 -11.4666 2.00000 59 -11.4021 2.00000 60 -11.3588 2.00000 61 -11.2313 2.00000 62 -11.1277 2.00000 63 -10.9999 2.00000 64 -10.9087 2.00000 65 -10.8604 2.00000 66 -10.8594 2.00000 67 -10.7501 2.00000 68 -10.7429 2.00000 69 -10.5842 2.00000 70 -10.5222 2.00000 71 -10.2358 2.00000 72 -10.2231 2.00000 73 -10.0280 2.00000 74 -10.0090 2.00000 75 -10.0063 2.00000 76 -9.8692 2.00000 77 -9.7766 2.00000 78 -9.7476 2.00000 79 -9.7132 2.00000 80 -9.6277 2.00000 81 -9.5168 2.00000 82 -9.4941 2.00000 83 -9.4232 2.00000 84 -9.3980 2.00000 85 -9.1252 2.00000 86 -8.8330 2.00000 87 -8.6875 2.00000 88 -8.6332 2.00000 89 -8.6057 2.00000 90 -8.5429 2.00000 91 -8.4535 2.00000 92 -8.3403 2.00000 93 -8.3041 2.00000 94 -8.1966 2.00000 95 -8.1526 2.00000 96 -8.1504 2.00000 97 -8.1118 2.00000 98 -8.1020 2.00000 99 -7.9894 2.00000 100 -7.9681 2.00000 101 -7.9239 2.00000 102 -7.8942 2.00000 103 -7.8291 2.00000 104 -7.8013 2.00000 105 -7.7618 2.00000 106 -7.6701 2.00000 107 -7.6221 2.00000 108 -7.6087 2.00000 109 -7.5390 2.00000 110 -7.5101 2.00000 111 -7.4819 2.00000 112 -7.4146 2.00000 113 -7.3494 2.00000 114 -7.3405 2.00000 115 -7.0573 2.00000 116 -6.9916 2.00000 117 -6.8555 2.00000 118 -6.8392 2.00000 119 -6.7560 2.00000 120 -6.7270 2.00000 121 -6.7035 2.00000 122 -6.6895 2.00000 123 -6.4181 2.00000 124 -6.4133 2.00000 125 -6.2451 2.00000 126 -6.1443 2.00000 127 -6.1165 2.00000 128 -6.0881 2.00000 129 -5.9182 2.00000 130 -5.9070 2.00000 131 -5.8551 2.00000 132 -5.8527 2.00000 133 -5.6390 2.00000 134 -5.5879 2.00000 135 -5.2931 2.00000 136 -5.2762 2.00000 137 -4.9927 2.00000 138 -4.9390 2.00000 139 -4.8743 2.00000 140 -4.8084 2.00000 141 -4.5532 2.00000 142 -4.4793 2.00000 143 -4.3966 2.00000 144 -4.3493 2.00000 145 -4.2910 2.00000 146 -4.2811 2.00000 147 -4.0023 2.00000 148 -3.9733 2.00000 149 -3.8989 2.00000 150 -3.8933 2.00000 151 -3.8123 2.00000 152 -3.8081 2.00000 153 -3.4191 2.00000 154 -3.4007 2.00000 155 -2.5010 2.00000 156 -2.4579 2.00000 157 -2.2754 2.00000 158 -2.2399 2.00000 159 -2.0598 1.92369 160 -2.0415 1.79043 161 -1.6840 0.00000 162 -0.8789 0.00000 163 -0.2545 0.00000 164 0.1882 0.00000 165 0.2021 0.00000 166 0.6469 0.00000 167 0.9231 0.00000 168 1.3067 0.00000 169 1.3853 0.00000 170 1.8610 0.00000 171 2.0497 0.00000 172 2.1980 0.00000 173 2.3525 0.00000 174 2.4564 0.00000 175 2.5755 0.00000 176 2.5886 0.00000 177 2.7339 0.00000 178 2.7865 0.00000 179 2.9488 0.00000 180 3.0353 0.00000 181 3.0966 0.00000 182 3.1944 0.00000 183 3.2224 0.00000 184 3.3230 0.00000 185 3.3603 0.00000 186 3.4521 0.00000 187 3.4750 0.00000 188 3.5327 0.00000 189 3.6357 0.00000 190 3.7253 0.00000 191 3.8434 0.00000 192 3.8927 0.00000 193 4.0059 0.00000 194 4.0453 0.00000 195 4.0639 0.00000 196 4.2374 0.00000 197 4.2453 0.00000 198 4.3652 0.00000 199 4.3895 0.00000 200 4.4976 0.00000 201 4.5064 0.00000 202 4.6262 0.00000 203 4.6789 0.00000 204 4.7422 0.00000 205 4.8492 0.00000 206 4.9409 0.00000 207 4.9586 0.00000 208 5.0469 0.00000 209 5.0812 0.00000 210 5.2740 0.00000 211 5.2885 0.00000 212 5.3449 0.00000 213 5.3788 0.00000 214 5.4323 0.00000 215 5.4970 0.00000 216 5.5799 0.00000 217 5.5992 0.00000 218 5.6633 0.00000 219 5.6879 0.00000 220 5.7823 0.00000 221 5.8845 0.00000 222 5.9027 0.00000 223 5.9514 0.00000 224 5.9611 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2733 2.00000 2 -28.2733 2.00000 3 -26.4991 2.00000 4 -26.4991 2.00000 5 -25.8725 2.00000 6 -25.8725 2.00000 7 -25.6501 2.00000 8 -25.6501 2.00000 9 -25.1007 2.00000 10 -25.1007 2.00000 11 -24.7494 2.00000 12 -24.7494 2.00000 13 -24.5784 2.00000 14 -24.5781 2.00000 15 -24.5567 2.00000 16 -24.5567 2.00000 17 -24.1463 2.00000 18 -24.1463 2.00000 19 -24.1059 2.00000 20 -24.1059 2.00000 21 -23.8436 2.00000 22 -23.8436 2.00000 23 -23.5322 2.00000 24 -23.5322 2.00000 25 -23.2419 2.00000 26 -23.2418 2.00000 27 -22.1973 2.00000 28 -22.1971 2.00000 29 -21.9017 2.00000 30 -21.9015 2.00000 31 -21.5530 2.00000 32 -21.5529 2.00000 33 -21.1422 2.00000 34 -21.1421 2.00000 35 -20.4982 2.00000 36 -20.4978 2.00000 37 -20.3589 2.00000 38 -20.3586 2.00000 39 -20.1711 2.00000 40 -20.1711 2.00000 41 -14.4657 2.00000 42 -14.4656 2.00000 43 -14.3102 2.00000 44 -14.3102 2.00000 45 -13.6279 2.00000 46 -13.6279 2.00000 47 -13.4050 2.00000 48 -13.4050 2.00000 49 -13.0722 2.00000 50 -13.0722 2.00000 51 -12.8816 2.00000 52 -12.8816 2.00000 53 -12.6466 2.00000 54 -12.6466 2.00000 55 -11.6758 2.00000 56 -11.6758 2.00000 57 -11.5533 2.00000 58 -11.5533 2.00000 59 -11.4621 2.00000 60 -11.4621 2.00000 61 -11.3049 2.00000 62 -11.3049 2.00000 63 -10.9817 2.00000 64 -10.9817 2.00000 65 -10.8189 2.00000 66 -10.8188 2.00000 67 -10.7794 2.00000 68 -10.7794 2.00000 69 -10.6781 2.00000 70 -10.6781 2.00000 71 -10.2015 2.00000 72 -10.2015 2.00000 73 -10.0742 2.00000 74 -10.0740 2.00000 75 -9.8754 2.00000 76 -9.8754 2.00000 77 -9.6622 2.00000 78 -9.6621 2.00000 79 -9.6171 2.00000 80 -9.6171 2.00000 81 -9.5559 2.00000 82 -9.5559 2.00000 83 -9.4716 2.00000 84 -9.4715 2.00000 85 -9.0106 2.00000 86 -9.0106 2.00000 87 -8.6297 2.00000 88 -8.6297 2.00000 89 -8.5357 2.00000 90 -8.5357 2.00000 91 -8.3522 2.00000 92 -8.3522 2.00000 93 -8.2975 2.00000 94 -8.2975 2.00000 95 -8.1624 2.00000 96 -8.1624 2.00000 97 -8.0526 2.00000 98 -8.0526 2.00000 99 -8.0074 2.00000 100 -8.0074 2.00000 101 -7.8429 2.00000 102 -7.8429 2.00000 103 -7.7523 2.00000 104 -7.7523 2.00000 105 -7.6822 2.00000 106 -7.6822 2.00000 107 -7.6283 2.00000 108 -7.6282 2.00000 109 -7.5607 2.00000 110 -7.5607 2.00000 111 -7.4197 2.00000 112 -7.4196 2.00000 113 -7.3396 2.00000 114 -7.3396 2.00000 115 -7.1118 2.00000 116 -7.1118 2.00000 117 -6.8601 2.00000 118 -6.8601 2.00000 119 -6.7460 2.00000 120 -6.7460 2.00000 121 -6.6821 2.00000 122 -6.6819 2.00000 123 -6.4414 2.00000 124 -6.4413 2.00000 125 -6.1853 2.00000 126 -6.1853 2.00000 127 -6.0337 2.00000 128 -6.0336 2.00000 129 -5.8810 2.00000 130 -5.8810 2.00000 131 -5.8511 2.00000 132 -5.8511 2.00000 133 -5.5802 2.00000 134 -5.5802 2.00000 135 -5.3123 2.00000 136 -5.3122 2.00000 137 -4.9426 2.00000 138 -4.9425 2.00000 139 -4.7748 2.00000 140 -4.7747 2.00000 141 -4.5406 2.00000 142 -4.5405 2.00000 143 -4.3994 2.00000 144 -4.3993 2.00000 145 -4.2890 2.00000 146 -4.2889 2.00000 147 -3.9843 2.00000 148 -3.9841 2.00000 149 -3.8874 2.00000 150 -3.8872 2.00000 151 -3.8182 2.00000 152 -3.8180 2.00000 153 -3.4127 2.00000 154 -3.4126 2.00000 155 -2.4811 2.00000 156 -2.4810 2.00000 157 -2.2612 2.00000 158 -2.2610 2.00000 159 -2.0486 1.85390 160 -2.0482 1.85115 161 -1.6471 0.00000 162 -1.6471 0.00000 163 0.2687 0.00000 164 0.2688 0.00000 165 0.7191 0.00000 166 0.7191 0.00000 167 1.2641 0.00000 168 1.2641 0.00000 169 1.4139 0.00000 170 1.4139 0.00000 171 1.7185 0.00000 172 1.7185 0.00000 173 2.4197 0.00000 174 2.4197 0.00000 175 2.5197 0.00000 176 2.5197 0.00000 177 2.7338 0.00000 178 2.7338 0.00000 179 2.9245 0.00000 180 2.9245 0.00000 181 3.0928 0.00000 182 3.0928 0.00000 183 3.2361 0.00000 184 3.2361 0.00000 185 3.3666 0.00000 186 3.3666 0.00000 187 3.5058 0.00000 188 3.5058 0.00000 189 3.8202 0.00000 190 3.8204 0.00000 191 3.9829 0.00000 192 3.9829 0.00000 193 4.0978 0.00000 194 4.0978 0.00000 195 4.2264 0.00000 196 4.2264 0.00000 197 4.3604 0.00000 198 4.3604 0.00000 199 4.4366 0.00000 200 4.4366 0.00000 201 4.6176 0.00000 202 4.6178 0.00000 203 4.6869 0.00000 204 4.6870 0.00000 205 4.8663 0.00000 206 4.8663 0.00000 207 4.9477 0.00000 208 4.9477 0.00000 209 5.0674 0.00000 210 5.0675 0.00000 211 5.2221 0.00000 212 5.2221 0.00000 213 5.3507 0.00000 214 5.3508 0.00000 215 5.4205 0.00000 216 5.4205 0.00000 217 5.5325 0.00000 218 5.5325 0.00000 219 5.6945 0.00000 220 5.6946 0.00000 221 5.7911 0.00000 222 5.7912 0.00000 223 5.9518 0.00000 224 5.9519 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2722 2.00000 2 -28.2699 2.00000 3 -26.5004 2.00000 4 -26.4973 2.00000 5 -25.8822 2.00000 6 -25.8602 2.00000 7 -25.6574 2.00000 8 -25.6487 2.00000 9 -25.1359 2.00000 10 -25.0622 2.00000 11 -24.8398 2.00000 12 -24.7098 2.00000 13 -24.6086 2.00000 14 -24.5779 2.00000 15 -24.5775 2.00000 16 -24.5700 2.00000 17 -24.1429 2.00000 18 -24.1314 2.00000 19 -24.0830 2.00000 20 -24.0261 2.00000 21 -23.8651 2.00000 22 -23.8125 2.00000 23 -23.5428 2.00000 24 -23.5308 2.00000 25 -23.2435 2.00000 26 -23.2318 2.00000 27 -22.1976 2.00000 28 -22.1936 2.00000 29 -21.9250 2.00000 30 -21.9127 2.00000 31 -21.5552 2.00000 32 -21.5157 2.00000 33 -21.1749 2.00000 34 -21.1067 2.00000 35 -20.4889 2.00000 36 -20.4829 2.00000 37 -20.4002 2.00000 38 -20.3679 2.00000 39 -20.1928 2.00000 40 -20.1307 2.00000 41 -14.6028 2.00000 42 -14.4824 2.00000 43 -14.3211 2.00000 44 -14.3010 2.00000 45 -13.7097 2.00000 46 -13.5799 2.00000 47 -13.4588 2.00000 48 -13.3975 2.00000 49 -13.1270 2.00000 50 -13.0901 2.00000 51 -12.8897 2.00000 52 -12.8506 2.00000 53 -12.6126 2.00000 54 -12.5883 2.00000 55 -11.7508 2.00000 56 -11.6821 2.00000 57 -11.5497 2.00000 58 -11.4770 2.00000 59 -11.4718 2.00000 60 -11.3986 2.00000 61 -11.1770 2.00000 62 -11.1429 2.00000 63 -10.9792 2.00000 64 -10.8930 2.00000 65 -10.8623 2.00000 66 -10.8426 2.00000 67 -10.7564 2.00000 68 -10.7303 2.00000 69 -10.6982 2.00000 70 -10.5449 2.00000 71 -10.2279 2.00000 72 -10.2062 2.00000 73 -10.0396 2.00000 74 -10.0107 2.00000 75 -9.9548 2.00000 76 -9.9045 2.00000 77 -9.7506 2.00000 78 -9.7073 2.00000 79 -9.6796 2.00000 80 -9.6198 2.00000 81 -9.5834 2.00000 82 -9.4958 2.00000 83 -9.4257 2.00000 84 -9.3396 2.00000 85 -9.0949 2.00000 86 -9.0528 2.00000 87 -8.6818 2.00000 88 -8.5952 2.00000 89 -8.5675 2.00000 90 -8.5667 2.00000 91 -8.4052 2.00000 92 -8.4034 2.00000 93 -8.2455 2.00000 94 -8.2265 2.00000 95 -8.1956 2.00000 96 -8.1261 2.00000 97 -8.0850 2.00000 98 -8.0556 2.00000 99 -8.0476 2.00000 100 -7.9740 2.00000 101 -7.8990 2.00000 102 -7.8989 2.00000 103 -7.7736 2.00000 104 -7.7728 2.00000 105 -7.6879 2.00000 106 -7.6360 2.00000 107 -7.6039 2.00000 108 -7.5780 2.00000 109 -7.5489 2.00000 110 -7.5192 2.00000 111 -7.4776 2.00000 112 -7.4517 2.00000 113 -7.4163 2.00000 114 -7.2954 2.00000 115 -7.1784 2.00000 116 -7.0687 2.00000 117 -6.9026 2.00000 118 -6.8103 2.00000 119 -6.7701 2.00000 120 -6.7134 2.00000 121 -6.7009 2.00000 122 -6.6504 2.00000 123 -6.4163 2.00000 124 -6.3453 2.00000 125 -6.2269 2.00000 126 -6.1725 2.00000 127 -6.1356 2.00000 128 -6.1091 2.00000 129 -5.9208 2.00000 130 -5.9142 2.00000 131 -5.8655 2.00000 132 -5.8278 2.00000 133 -5.6645 2.00000 134 -5.5516 2.00000 135 -5.2838 2.00000 136 -5.2759 2.00000 137 -4.9619 2.00000 138 -4.9612 2.00000 139 -4.8427 2.00000 140 -4.8239 2.00000 141 -4.5378 2.00000 142 -4.5195 2.00000 143 -4.3835 2.00000 144 -4.3797 2.00000 145 -4.2978 2.00000 146 -4.2545 2.00000 147 -3.9945 2.00000 148 -3.9776 2.00000 149 -3.9103 2.00000 150 -3.8814 2.00000 151 -3.8296 2.00000 152 -3.8046 2.00000 153 -3.4204 2.00000 154 -3.3935 2.00000 155 -2.5147 2.00000 156 -2.4567 2.00000 157 -2.2680 2.00000 158 -2.2362 2.00000 159 -2.0556 1.90159 160 -2.0438 1.81273 161 -1.3485 0.00000 162 -1.3095 0.00000 163 -0.3211 0.00000 164 -0.1758 0.00000 165 0.6547 0.00000 166 0.7476 0.00000 167 1.2224 0.00000 168 1.3878 0.00000 169 1.6329 0.00000 170 1.7083 0.00000 171 1.8677 0.00000 172 1.8808 0.00000 173 2.4095 0.00000 174 2.4586 0.00000 175 2.5674 0.00000 176 2.5876 0.00000 177 2.7563 0.00000 178 2.7936 0.00000 179 2.8844 0.00000 180 2.8994 0.00000 181 3.0589 0.00000 182 3.1154 0.00000 183 3.2585 0.00000 184 3.2746 0.00000 185 3.3513 0.00000 186 3.3874 0.00000 187 3.5333 0.00000 188 3.5490 0.00000 189 3.6429 0.00000 190 3.7324 0.00000 191 3.8167 0.00000 192 3.9079 0.00000 193 4.0029 0.00000 194 4.0463 0.00000 195 4.1541 0.00000 196 4.2017 0.00000 197 4.2890 0.00000 198 4.3030 0.00000 199 4.4801 0.00000 200 4.5700 0.00000 201 4.6030 0.00000 202 4.6677 0.00000 203 4.7486 0.00000 204 4.8476 0.00000 205 4.8811 0.00000 206 4.9526 0.00000 207 4.9847 0.00000 208 5.0687 0.00000 209 5.0706 0.00000 210 5.1224 0.00000 211 5.2509 0.00000 212 5.2864 0.00000 213 5.3821 0.00000 214 5.3845 0.00000 215 5.4125 0.00000 216 5.5600 0.00000 217 5.6181 0.00000 218 5.6218 0.00000 219 5.6650 0.00000 220 5.7032 0.00000 221 5.7379 0.00000 222 5.8082 0.00000 223 5.8880 0.00000 224 5.9702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.003 -0.002 0.001 0.007 -0.004 9.683 30.960 0.001 0.013 -0.008 0.003 0.026 -0.015 0.000 0.001 6.914 0.001 -0.001 10.348 0.002 -0.001 0.003 0.013 0.001 6.914 0.001 0.002 10.349 0.002 -0.002 -0.008 -0.001 0.001 6.914 -0.001 0.002 10.347 0.001 0.003 10.348 0.002 -0.001 14.566 0.003 -0.002 0.007 0.026 0.002 10.349 0.002 0.003 14.568 0.003 -0.004 -0.015 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.002 -0.005 0.000 0.002 -0.005 0.000 0.002 0.001 0.002 0.008 0.001 0.000 0.009 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.010 0.000 -0.006 0.011 -0.000 -0.001 -0.000 0.001 -0.004 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.041 -0.009 -0.039 0.020 0.001 0.005 -0.003 0.008 0.004 -0.009 -0.011 0.015 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 -0.000 0.096 0.001 0.004 -0.010 -0.000 -0.001 0.003 0.001 0.003 -0.002 -0.007 -0.039 0.001 0.001 0.098 -0.006 -0.000 -0.011 0.001 -0.003 0.002 0.000 0.015 -0.010 0.020 -0.001 0.004 -0.006 0.113 -0.001 0.001 -0.012 -0.009 -0.001 0.008 -0.019 -0.001 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.008 -0.001 0.003 -0.003 -0.009 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.004 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 0.000 0.008 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.011 0.001 -0.002 0.015 -0.019 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.015 -0.001 -0.007 -0.010 -0.001 0.001 0.001 -0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289698 Edisp (eV): -5.11503 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77952.93492 77897.12677-84460.34089 -133.64660 641.96906 74.88182 Hartree 82677.69828 82913.25701-76939.22458 -93.18897 313.37725 99.50921 E(xc) -1469.09302 -1470.82087 -1472.55478 -0.47154 1.70140 -0.17475 Local ************************157069.58317 226.17047 -875.00986 -193.55323 n-local -844.72120 -841.68054 -850.14130 -0.07294 3.36381 0.38319 augment 203.92001 214.15306 217.77490 -0.11175 -5.28763 1.39207 Kinetic 6022.74215 6160.05430 6224.75692 -0.23706 -78.07494 19.24034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.55555 -6.71441 -5.89159 0.00963 0.18984 0.00525 ------------------------------------------------------------------------------------- Total 1.32195 0.63254 -3.29949 -1.54875 2.22892 1.68390 in kB 1.14111 0.54601 -2.84813 -1.33688 1.92401 1.45355 external pressure = -0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.689E+01 -.294E+01 0.142E+03 -.609E+01 0.271E+01 -.144E+03 -.717E+00 0.278E+00 0.134E+01 0.390E-03 -.776E-03 -.993E-03 0.689E+01 -.294E+01 0.142E+03 -.609E+01 0.271E+01 -.144E+03 -.717E+00 0.278E+00 0.134E+01 -.374E-04 0.145E-02 -.394E-03 0.846E+00 0.661E+00 -.277E+03 -.143E+01 -.515E+00 0.276E+03 0.610E+00 -.201E+00 0.162E+01 0.108E-03 0.237E-03 0.709E-03 0.846E+00 0.661E+00 -.277E+03 -.143E+01 -.515E+00 0.276E+03 0.610E+00 -.201E+00 0.162E+01 0.105E-03 0.263E-03 0.721E-03 0.387E+01 -.188E+02 -.287E+03 -.410E+01 0.208E+02 0.282E+03 -.965E-01 -.177E+01 0.486E+01 0.239E-03 -.330E-03 -.189E-03 0.550E+01 0.113E+02 0.987E+03 -.683E+01 -.134E+02 -.994E+03 0.130E+01 0.234E+01 0.652E+01 0.234E-03 -.696E-03 -.176E-02 0.387E+01 -.188E+02 -.287E+03 -.410E+01 0.208E+02 0.282E+03 -.965E-01 -.177E+01 0.486E+01 0.271E-03 -.122E-03 0.119E-03 0.550E+01 0.113E+02 0.987E+03 -.683E+01 -.134E+02 -.994E+03 0.130E+01 0.234E+01 0.652E+01 0.751E-04 0.202E-02 -.177E-01 -.191E+03 0.106E+03 -.248E+03 0.227E+03 -.127E+03 0.244E+03 -.358E+02 0.206E+02 0.382E+01 0.155E-03 -.635E-03 0.120E-02 0.206E+03 -.171E+03 0.109E+04 -.236E+03 0.202E+03 -.110E+04 0.302E+02 -.311E+02 0.132E+02 0.572E-02 -.771E-02 -.110E-01 -.191E+03 0.106E+03 -.248E+03 0.227E+03 -.127E+03 0.244E+03 -.358E+02 0.206E+02 0.382E+01 0.240E-03 -.660E-03 0.831E-03 0.206E+03 -.171E+03 0.109E+04 -.236E+03 0.202E+03 -.110E+04 0.302E+02 -.311E+02 0.132E+02 -.657E-02 0.976E-02 -.103E-01 -.507E+00 -.941E+02 -.814E+03 0.417E-01 0.107E+03 0.848E+03 0.395E+00 -.129E+02 -.343E+02 -.212E-03 -.179E-03 -.303E-02 0.485E+01 0.213E+03 0.128E+04 -.587E+01 -.250E+03 -.132E+04 0.105E+01 0.371E+02 0.397E+02 -.126E-03 -.105E-01 -.187E-01 -.507E+00 -.941E+02 -.814E+03 0.417E-01 0.107E+03 0.848E+03 0.395E+00 -.129E+02 -.343E+02 -.202E-03 -.661E-04 -.301E-02 0.485E+01 0.213E+03 0.128E+04 -.587E+01 -.250E+03 -.132E+04 0.105E+01 0.371E+02 0.397E+02 0.237E-03 0.822E-02 -.753E-02 -.413E+01 -.178E+03 0.120E+03 0.433E+01 0.211E+03 -.157E+03 -.979E-01 -.331E+02 0.372E+02 -.147E-04 -.597E-03 -.111E-03 0.583E+02 0.124E+03 0.517E+03 -.650E+02 -.139E+03 -.487E+03 0.661E+01 0.155E+02 -.296E+02 -.255E-02 -.675E-02 0.465E-02 -.413E+01 -.178E+03 0.120E+03 0.433E+01 0.211E+03 -.157E+03 -.979E-01 -.331E+02 0.372E+02 0.130E-03 0.111E-03 0.142E-03 0.583E+02 0.124E+03 0.517E+03 -.650E+02 -.139E+03 -.487E+03 0.661E+01 0.155E+02 -.296E+02 0.103E-02 0.529E-02 -.148E-01 0.179E+03 0.124E+03 -.231E+03 -.212E+03 -.149E+03 0.225E+03 0.324E+02 0.254E+02 0.652E+01 0.113E-02 0.747E-03 0.111E-02 -.256E+03 -.851E+02 0.101E+04 0.293E+03 0.102E+03 -.102E+04 -.368E+02 -.171E+02 0.470E+01 0.943E-02 0.539E-02 -.710E-02 0.179E+03 0.124E+03 -.231E+03 -.212E+03 -.149E+03 0.225E+03 0.324E+02 0.254E+02 0.652E+01 0.123E-02 0.790E-03 0.155E-02 -.256E+03 -.851E+02 0.101E+04 0.293E+03 0.102E+03 -.102E+04 -.368E+02 -.171E+02 0.470E+01 -.597E-02 -.353E-02 -.114E-01 -.208E+02 -.241E+02 0.226E+03 0.374E+01 0.259E+02 -.262E+03 0.171E+02 -.181E+01 0.356E+02 -.338E-03 -.405E-03 0.883E-03 0.334E+02 0.342E+02 0.563E+03 -.287E+02 -.459E+02 -.535E+03 -.471E+01 0.118E+02 -.278E+02 0.204E-02 -.529E-02 -.574E-02 -.208E+02 -.241E+02 0.226E+03 0.374E+01 0.259E+02 -.262E+03 0.171E+02 -.181E+01 0.356E+02 0.411E-03 0.159E-02 -.606E-04 0.334E+02 0.341E+02 0.563E+03 -.287E+02 -.459E+02 -.535E+03 -.471E+01 0.118E+02 -.278E+02 -.469E-02 0.598E-02 -.192E-02 -.298E+02 0.480E+02 0.661E+02 0.666E+02 -.698E+02 -.632E+02 -.367E+02 0.215E+02 -.316E+01 -.194E-03 0.139E-02 0.169E-02 0.446E+02 -.653E+02 0.785E+03 -.723E+02 0.775E+02 -.780E+03 0.277E+02 -.124E+02 -.482E+01 0.325E-02 0.908E-02 -.529E-02 -.298E+02 0.480E+02 0.661E+02 0.666E+02 -.698E+02 -.632E+02 -.367E+02 0.215E+02 -.316E+01 0.360E-03 -.866E-04 0.175E-02 0.446E+02 -.653E+02 0.785E+03 -.723E+02 0.775E+02 -.780E+03 0.277E+02 -.124E+02 -.482E+01 -.236E-02 -.825E-02 -.545E-02 0.440E+02 -.129E+02 0.204E+03 -.628E+02 0.286E+02 -.176E+03 0.189E+02 -.157E+02 -.280E+02 0.219E-02 0.224E-03 -.441E-02 -.408E+02 -.474E+01 0.501E+03 0.255E+02 -.115E+02 -.476E+03 0.153E+02 0.162E+02 -.247E+02 0.373E-02 -.481E-03 0.219E-02 0.440E+02 -.129E+02 0.204E+03 -.628E+02 0.286E+02 -.176E+03 0.189E+02 -.157E+02 -.280E+02 0.243E-02 0.170E-02 0.309E-02 -.408E+02 -.474E+01 0.501E+03 0.255E+02 -.115E+02 -.476E+03 0.153E+02 0.162E+02 -.247E+02 -.764E-03 0.130E-02 -.505E-02 0.181E+01 0.516E+01 -.753E+03 -.144E+02 -.332E+01 0.781E+03 0.127E+02 -.205E+01 -.276E+02 -.138E-02 -.347E-03 -.490E-04 -.242E+02 -.353E+01 -.109E+04 0.981E+01 0.353E+02 0.111E+04 0.143E+02 -.313E+02 -.247E+02 -.107E-02 -.514E-03 0.585E-02 0.181E+01 0.516E+01 -.753E+03 -.144E+02 -.332E+01 0.781E+03 0.127E+02 -.205E+01 -.276E+02 -.135E-02 -.257E-03 -.914E-04 -.242E+02 -.353E+01 -.109E+04 0.981E+01 0.353E+02 0.111E+04 0.143E+02 -.313E+02 -.247E+02 -.106E-02 -.488E-03 0.589E-02 0.117E+02 -.138E+02 -.779E+03 0.157E+01 0.178E+02 0.808E+03 -.135E+02 -.421E+01 -.285E+02 -.793E-03 -.801E-03 0.190E-02 -.225E+02 0.472E+01 -.103E+04 0.570E+02 0.752E+01 0.103E+04 -.346E+02 -.122E+02 -.230E+01 -.110E-03 -.181E-04 0.268E-02 0.117E+02 -.138E+02 -.779E+03 0.157E+01 0.178E+02 0.808E+03 -.135E+02 -.421E+01 -.285E+02 -.764E-03 -.889E-03 0.196E-02 -.225E+02 0.472E+01 -.103E+04 0.570E+02 0.752E+01 0.103E+04 -.346E+02 -.122E+02 -.230E+01 -.107E-03 -.372E-04 0.264E-02 0.187E+02 -.577E+02 -.107E+04 -.202E+02 0.773E+02 0.103E+04 0.144E+01 -.194E+02 0.374E+02 -.633E-03 0.119E-02 0.648E-02 -.816E+00 0.732E+01 -.470E+03 0.272E+01 -.147E+01 0.499E+03 -.198E+01 -.591E+01 -.284E+02 -.364E-04 0.903E-04 0.769E-03 0.187E+02 -.577E+02 -.107E+04 -.202E+02 0.773E+02 0.103E+04 0.144E+01 -.194E+02 0.374E+02 -.634E-03 0.116E-02 0.649E-02 -.816E+00 0.732E+01 -.470E+03 0.272E+01 -.147E+01 0.499E+03 -.198E+01 -.591E+01 -.284E+02 -.268E-04 -.436E-04 0.525E-03 0.172E+01 -.412E+02 -.371E+02 -.325E+01 0.465E+02 0.437E+02 0.150E+01 -.517E+01 -.641E+01 -.147E-03 -.355E-04 0.321E-03 0.354E+01 0.169E+02 0.173E+03 -.159E+01 -.199E+02 -.178E+03 -.194E+01 0.295E+01 0.510E+01 0.129E-02 -.153E-02 -.225E-02 0.172E+01 -.412E+02 -.371E+02 -.325E+01 0.465E+02 0.437E+02 0.150E+01 -.517E+01 -.641E+01 -.879E-04 0.944E-04 0.164E-03 0.354E+01 0.169E+02 0.173E+03 -.159E+01 -.199E+02 -.178E+03 -.194E+01 0.295E+01 0.510E+01 -.131E-02 0.137E-02 -.422E-03 -.579E+02 0.313E+02 0.151E+02 0.644E+02 -.361E+02 -.131E+02 -.651E+01 0.483E+01 -.186E+01 -.481E-04 -.269E-03 0.213E-03 0.346E+02 -.241E+02 0.125E+03 -.392E+02 0.290E+02 -.127E+03 0.454E+01 -.504E+01 0.191E+01 0.284E-03 -.119E-02 -.254E-03 -.579E+02 0.313E+02 0.151E+02 0.644E+02 -.361E+02 -.131E+02 -.651E+01 0.483E+01 -.186E+01 0.745E-04 0.503E-04 0.127E-03 0.346E+02 -.241E+02 0.125E+03 -.392E+02 0.290E+02 -.127E+03 0.454E+01 -.504E+01 0.191E+01 -.474E-03 0.117E-02 -.131E-02 0.632E+02 0.269E+02 0.446E+02 -.706E+02 -.301E+02 -.468E+02 0.736E+01 0.317E+01 0.223E+01 -.279E-03 0.201E-04 0.201E-03 -.399E+02 -.242E+02 0.121E+03 0.465E+02 0.279E+02 -.121E+03 -.650E+01 -.369E+01 -.397E+00 0.679E-03 0.117E-02 -.149E-02 0.632E+02 0.269E+02 0.446E+02 -.706E+02 -.301E+02 -.468E+02 0.736E+01 0.317E+01 0.223E+01 -.192E-03 -.289E-03 0.220E-03 -.399E+02 -.242E+02 0.121E+03 0.465E+02 0.279E+02 -.121E+03 -.650E+01 -.369E+01 -.397E+00 -.915E-03 -.134E-02 -.318E-03 0.180E+02 -.588E+02 -.101E+02 -.196E+02 0.670E+02 0.128E+02 0.140E+01 -.789E+01 -.252E+01 0.124E-03 0.165E-03 0.234E-03 -.156E+02 0.277E+02 0.180E+03 0.166E+02 -.335E+02 -.183E+03 -.984E+00 0.610E+01 0.371E+01 0.822E-03 0.211E-02 -.108E-02 0.180E+02 -.588E+02 -.101E+02 -.196E+02 0.670E+02 0.128E+02 0.140E+01 -.789E+01 -.252E+01 0.192E-03 0.203E-04 0.379E-03 -.156E+02 0.277E+02 0.180E+03 0.166E+02 -.335E+02 -.183E+03 -.984E+00 0.610E+01 0.371E+01 -.629E-03 -.218E-02 -.159E-02 -.662E+02 -.403E+01 0.650E+02 0.734E+02 0.357E+01 -.668E+02 -.747E+01 0.308E+00 0.191E+01 0.293E-03 -.202E-04 -.868E-03 -.110E+01 -.271E+01 0.166E+03 -.205E+01 0.336E+01 -.172E+03 0.303E+01 -.588E+00 0.550E+01 0.121E-02 -.157E-03 0.252E-03 -.662E+02 -.403E+01 0.650E+02 0.734E+02 0.357E+01 -.668E+02 -.747E+01 0.308E+00 0.191E+01 0.647E-03 0.273E-03 0.471E-03 -.110E+01 -.271E+01 0.166E+03 -.205E+01 0.336E+01 -.172E+03 0.303E+01 -.588E+00 0.550E+01 -.977E-03 0.295E-03 -.214E-02 0.310E+02 0.386E+02 0.823E+02 -.335E+02 -.433E+02 -.863E+02 0.263E+01 0.470E+01 0.399E+01 0.694E-04 -.741E-04 -.147E-02 -.607E+02 -.406E+02 0.990E+02 0.675E+02 0.450E+02 -.997E+02 -.680E+01 -.434E+01 0.620E+00 -.128E-03 -.316E-04 0.782E-04 0.310E+02 0.386E+02 0.823E+02 -.335E+02 -.433E+02 -.863E+02 0.263E+01 0.470E+01 0.399E+01 -.638E-04 -.243E-03 0.534E-03 -.607E+02 -.406E+02 0.990E+02 0.675E+02 0.450E+02 -.997E+02 -.680E+01 -.434E+01 0.620E+00 -.220E-03 -.204E-03 -.772E-03 0.782E+01 -.160E+02 -.478E+02 -.924E+01 0.202E+02 0.423E+02 0.146E+01 -.401E+01 0.532E+01 -.677E-04 -.108E-03 0.177E-03 0.246E+02 0.794E+02 -.176E+03 -.273E+02 -.878E+02 0.176E+03 0.269E+01 0.804E+01 0.130E+00 0.115E-03 -.468E-04 0.883E-03 0.782E+01 -.160E+02 -.478E+02 -.924E+01 0.202E+02 0.423E+02 0.146E+01 -.401E+01 0.532E+01 -.623E-04 -.887E-04 0.155E-03 0.246E+02 0.794E+02 -.176E+03 -.273E+02 -.878E+02 0.176E+03 0.269E+01 0.804E+01 0.130E+00 0.116E-03 -.456E-04 0.889E-03 -.416E+02 0.188E+02 -.947E+02 0.469E+02 -.227E+02 0.929E+02 -.529E+01 0.393E+01 0.183E+01 -.346E-03 0.181E-03 0.817E-04 -.635E+02 0.370E-01 -.130E+03 0.704E+02 0.245E+00 0.125E+03 -.667E+01 -.301E+00 0.474E+01 -.143E-03 -.937E-04 0.527E-03 -.416E+02 0.188E+02 -.947E+02 0.469E+02 -.227E+02 0.929E+02 -.529E+01 0.393E+01 0.183E+01 -.339E-03 0.200E-03 0.778E-04 -.635E+02 0.370E-01 -.130E+03 0.704E+02 0.245E+00 0.125E+03 -.667E+01 -.301E+00 0.474E+01 -.142E-03 -.894E-04 0.534E-03 0.436E+02 0.178E+02 -.107E+03 -.492E+02 -.216E+02 0.106E+03 0.567E+01 0.387E+01 0.146E+01 0.230E-03 0.199E-03 0.121E-03 0.682E+02 -.176E+02 -.221E+03 -.750E+02 0.191E+02 0.225E+03 0.684E+01 -.159E+01 -.425E+01 -.171E-03 0.141E-04 0.985E-03 0.436E+02 0.178E+02 -.107E+03 -.492E+02 -.216E+02 0.106E+03 0.567E+01 0.387E+01 0.146E+01 0.234E-03 0.179E-03 0.127E-03 0.682E+02 -.176E+02 -.221E+03 -.750E+02 0.191E+02 0.225E+03 0.684E+01 -.159E+01 -.425E+01 -.170E-03 0.121E-04 0.981E-03 -.105E+01 -.213E+02 -.504E+02 0.217E+01 0.255E+02 0.452E+02 -.111E+01 -.415E+01 0.549E+01 0.678E-04 0.642E-05 0.159E-03 0.413E+01 0.454E+02 -.122E+03 -.568E+01 -.510E+02 0.118E+03 0.150E+01 0.563E+01 0.420E+01 -.118E-03 -.230E-03 0.140E-03 -.105E+01 -.213E+02 -.504E+02 0.217E+01 0.255E+02 0.452E+02 -.111E+01 -.415E+01 0.549E+01 0.755E-04 -.111E-04 0.185E-03 0.413E+01 0.454E+02 -.122E+03 -.568E+01 -.510E+02 0.118E+03 0.150E+01 0.563E+01 0.420E+01 -.115E-03 -.228E-03 0.129E-03 0.680E+02 0.690E+01 -.233E+03 -.746E+02 -.784E+01 0.239E+03 0.647E+01 0.989E+00 -.515E+01 0.554E-05 0.150E-03 0.146E-02 0.396E+02 0.529E+01 -.115E+02 -.462E+02 -.605E+01 0.699E+01 0.661E+01 0.732E+00 0.443E+01 -.106E-03 -.197E-04 0.313E-03 0.680E+02 0.690E+01 -.233E+03 -.746E+02 -.784E+01 0.239E+03 0.647E+01 0.989E+00 -.515E+01 0.637E-05 0.148E-03 0.146E-02 0.396E+02 0.529E+01 -.115E+02 -.462E+02 -.605E+01 0.699E+01 0.661E+01 0.732E+00 0.443E+01 -.951E-04 -.469E-04 0.254E-03 -.685E+02 0.142E+02 -.226E+03 0.758E+02 -.167E+02 0.231E+03 -.706E+01 0.230E+01 -.400E+01 -.362E-04 0.871E-04 0.142E-02 -.313E+02 0.140E+02 -.149E+02 0.375E+02 -.159E+02 0.107E+02 -.612E+01 0.191E+01 0.415E+01 0.217E-04 0.538E-04 0.316E-03 -.685E+02 0.142E+02 -.226E+03 0.758E+02 -.167E+02 0.231E+03 -.706E+01 0.230E+01 -.400E+01 -.359E-04 0.887E-04 0.142E-02 -.313E+02 0.140E+02 -.149E+02 0.375E+02 -.159E+02 0.107E+02 -.612E+01 0.191E+01 0.415E+01 0.304E-04 0.753E-04 0.378E-03 ----------------------------------------------------------------------------------------------- -.206E+02 0.754E+02 0.790E+02 -.103E-11 0.124E-12 0.428E-11 0.205E+02 -.754E+02 -.789E+02 0.230E-02 0.708E-02 -.778E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11308 -0.11890 15.15501 0.099594 0.054568 -0.125182 3.49216 4.83139 15.15501 0.099594 0.054568 -0.125182 6.76526 9.15355 21.16359 0.024924 -0.068446 0.034524 3.16002 4.20325 21.16359 0.024924 -0.068446 0.034524 3.16130 8.05230 18.76713 -0.312554 0.218516 0.083651 3.87571 1.75971 12.52760 -0.040480 0.317133 0.348770 6.76653 3.10201 18.76713 -0.312554 0.218516 0.083651 0.27048 6.71001 12.52760 -0.040480 0.317133 0.348770 0.81159 2.29212 18.75100 0.117657 -0.140219 -0.081229 6.45806 7.76847 12.36361 0.000995 -0.059857 -0.013712 4.41683 7.24242 18.75100 0.117657 -0.140219 -0.081229 2.85283 2.81818 12.36361 0.000995 -0.059857 -0.013712 3.09092 8.73573 20.14639 -0.065100 -0.026803 -0.104285 3.84902 0.76230 11.49654 0.025123 -0.366578 -0.332805 6.69615 3.78543 20.14639 -0.065100 -0.026803 -0.104285 0.24379 5.71259 11.49654 0.025123 -0.366578 -0.332805 3.15721 9.03248 17.70022 0.093175 0.052239 0.145524 3.62156 1.08181 13.91492 -0.025761 -0.051681 0.033569 6.76244 4.08218 17.70022 0.093175 0.052239 0.145524 0.01633 6.03211 13.91492 -0.025761 -0.051681 0.033569 1.98918 7.12282 18.69579 0.148577 0.092591 -0.140800 5.23121 2.41452 12.66477 0.042179 -0.016409 -0.034136 5.59441 2.17253 18.69579 0.148577 0.092591 -0.140800 1.62598 7.36481 12.66477 0.042179 -0.016409 -0.034136 1.36702 0.78445 16.36616 0.107532 -0.060068 -0.164569 5.37514 8.98407 14.32858 -0.001870 0.089092 -0.066815 4.97225 5.73474 16.36616 0.107532 -0.060068 -0.164569 1.76991 4.03378 14.32858 -0.001870 0.089092 -0.066815 2.28114 4.88361 16.99569 0.030963 -0.258293 -0.249602 4.82521 4.82721 13.66346 -0.078558 -0.202218 0.089983 5.88638 -0.06669 16.99569 0.030963 -0.258293 -0.249602 1.21998 9.77750 13.66346 -0.078558 -0.202218 0.089983 0.59450 7.85130 15.74609 0.114143 -0.000986 -0.025390 6.68571 1.93895 14.72022 0.009569 -0.013118 0.161732 4.19974 2.90101 15.74609 0.114143 -0.000986 -0.025390 3.08047 6.88925 14.72022 0.009569 -0.013118 0.161732 1.11302 0.51473 20.57067 0.080026 -0.233732 0.203077 1.16754 8.04977 22.35804 -0.046960 0.423049 -0.295276 4.71825 5.46503 20.57067 0.080026 -0.233732 0.203077 4.77277 3.09948 22.35804 -0.046960 0.423049 -0.295276 1.58333 5.36995 20.58689 -0.150137 -0.241098 -0.014287 1.96622 2.65306 21.99855 -0.113633 0.061008 0.106565 5.18856 0.41965 20.58689 -0.150137 -0.241098 -0.014287 5.57145 7.60336 21.99855 -0.113633 0.061008 0.106565 3.13286 5.25527 23.02146 -0.094281 0.178321 -0.082865 3.27865 3.09329 19.51699 -0.070270 -0.041793 0.015895 6.73809 0.30497 23.02146 -0.094281 0.178321 -0.082865 6.88388 8.04358 19.51699 -0.070270 -0.041793 0.015895 1.20611 1.37022 17.12450 -0.062025 0.090351 0.148198 5.70536 8.50161 13.47840 0.017867 0.002357 0.096666 4.81134 6.32052 17.12450 -0.062025 0.090351 0.148198 2.10012 3.55132 13.47840 0.017867 0.002357 0.096666 2.13081 0.22652 16.60781 -0.057555 -0.028199 0.067600 4.73319 9.70978 14.04364 -0.066472 -0.106645 0.068411 5.73604 5.17681 16.60781 -0.057555 -0.028199 0.067600 1.12795 4.75949 14.04364 -0.066472 -0.106645 0.068411 1.40595 4.53295 16.73751 0.007928 -0.054792 -0.028029 5.69731 5.30348 13.71652 0.059656 0.020718 0.004994 5.01118 9.48325 16.73751 0.007928 -0.054792 -0.028029 2.09207 0.35319 13.71652 0.059656 0.020718 0.004994 2.09957 5.79513 17.28270 -0.089173 0.314004 0.131286 4.97913 3.97106 13.16212 0.046054 0.214995 -0.073610 5.70481 0.84484 17.28270 -0.089173 0.314004 0.131286 1.37390 8.92135 13.16212 0.046054 0.214995 -0.073610 1.55480 7.80942 15.49143 -0.262869 -0.115331 0.096698 6.19353 2.04942 13.82388 -0.141726 0.046406 -0.035708 5.16004 2.85912 15.49143 -0.262869 -0.115331 0.096698 2.58829 6.99971 13.82388 -0.141726 0.046406 -0.035708 0.21407 7.13781 15.12314 0.087870 0.065679 -0.048851 0.30046 2.46709 14.63379 -0.004888 -0.005903 -0.057105 3.81930 2.18752 15.12314 0.087870 0.065679 -0.048851 3.90570 7.41739 14.63379 -0.004888 -0.005903 -0.057105 0.90465 1.10805 19.77827 0.017595 0.160924 -0.181209 0.87339 7.12489 22.33254 -0.068954 -0.341897 -0.071591 4.50989 6.05834 19.77827 0.017595 0.160924 -0.181209 4.47862 2.17459 22.33254 -0.068954 -0.341897 -0.071591 1.89330 9.83202 20.28774 -0.028164 0.022336 0.079970 1.96476 8.06531 21.78692 0.203764 -0.001742 -0.242562 5.49854 4.88172 20.28774 -0.028164 0.022336 0.079970 5.57000 3.11501 21.78692 0.203764 -0.001742 -0.242562 0.77164 4.81309 20.36107 0.166454 0.086105 0.115463 1.14589 2.83537 22.49619 0.116174 -0.024475 -0.085506 4.37687 -0.13720 20.36107 0.166454 0.086105 0.115463 4.75113 7.78566 22.49619 0.116174 -0.024475 -0.085506 1.73865 5.96690 19.78699 0.033143 0.069494 0.228100 1.73346 1.86670 21.41465 -0.022560 0.007295 0.087922 5.34389 1.01660 19.78699 0.033143 0.069494 0.228100 5.33869 6.81699 21.41465 -0.022560 0.007295 0.087922 2.38971 5.12569 23.63744 -0.063200 0.034920 0.083493 2.46823 2.99916 18.96411 -0.010168 -0.007257 -0.049784 5.99494 0.17539 23.63744 -0.063200 0.034920 0.083493 6.07346 7.94945 18.96411 -0.010168 -0.007257 -0.049784 0.32666 0.03364 23.50584 0.175808 -0.142923 0.161255 0.46665 7.79575 18.97391 0.050593 -0.011637 0.011559 3.93189 4.98393 23.50584 0.175808 -0.142923 0.161255 4.07188 2.84546 18.97391 0.050593 -0.011637 0.011559 ----------------------------------------------------------------------------------- total drift: -0.001453 -0.000177 -0.000072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7470805644 eV energy without entropy= -503.7258740499 energy(sigma->0) = -503.73647731 d Force = 0.2576747E-01[-0.111E-02, 0.526E-01] d Energy = 0.2551474E-01 0.253E-03 d Force =-0.2658948E+02[-0.262E+02,-0.270E+02] d Ewald =-0.2658962E+02 0.138E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1785880E-02 (-0.2466019E+01) number of electron 320.0000003 magnetization augmentation part 24.2682709 magnetization free energy = -0.498633835271E+03 energy without entropy= -0.498612783995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4702524E-01 (-0.5473530E-01) number of electron 320.0000003 magnetization augmentation part 24.2893661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 0.9019 free energy = -0.498680860513E+03 energy without entropy= -0.498659739440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1874495E-02 (-0.2635403E-02) number of electron 320.0000003 magnetization augmentation part 24.2696539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 0.8770 0.8770 free energy = -0.498678986018E+03 energy without entropy= -0.498658598413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1066861E-01 (-0.1346621E-01) number of electron 320.0000003 magnetization augmentation part 24.2723558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 1.1785 1.1785 0.2286 free energy = -0.498689654627E+03 energy without entropy= -0.498671754533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1008198E-01 (-0.1299734E-02) number of electron 320.0000003 magnetization augmentation part 24.3004710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 1.7919 1.0800 0.2952 0.2952 free energy = -0.498679572649E+03 energy without entropy= -0.498660908079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1719968E-02 (-0.4677553E-03) number of electron 320.0000003 magnetization augmentation part 24.2672174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 2.3164 1.0106 1.0106 0.2916 0.2524 free energy = -0.498677852680E+03 energy without entropy= -0.498657279585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8467711E-03 (-0.2580809E-02) number of electron 320.0000003 magnetization augmentation part 24.2691999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 2.4615 1.0204 1.0204 0.4288 0.4288 0.2248 free energy = -0.498678699451E+03 energy without entropy= -0.498658676122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1621903E-02 (-0.9858414E-03) number of electron 320.0000003 magnetization augmentation part 24.2720405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 2.5419 0.9070 0.9070 0.6633 0.6633 0.4708 0.2241 free energy = -0.498677077548E+03 energy without entropy= -0.498655943930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1509366E-03 (-0.3038011E-03) number of electron 320.0000003 magnetization augmentation part 24.2717314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 2.6744 1.3114 1.3114 0.9849 0.9849 0.4012 0.4012 0.2228 free energy = -0.498677228484E+03 energy without entropy= -0.498656208070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2547409E-03 (-0.6011014E-04) number of electron 320.0000003 magnetization augmentation part 24.2755706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 2.6625 1.9346 1.1383 0.9472 0.9472 0.8333 0.4035 0.4035 0.2229 free energy = -0.498676973744E+03 energy without entropy= -0.498655704507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1475741E-04 (-0.1162095E-04) number of electron 320.0000003 magnetization augmentation part 24.2753578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 2.6114 1.5025 1.5025 0.9443 0.9443 0.7767 0.7767 0.4036 0.4036 0.2229 free energy = -0.498676958986E+03 energy without entropy= -0.498655676430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5398662E-05 (-0.8420143E-06) number of electron 320.0000003 magnetization augmentation part 24.2753578 magnetization free energy = -0.498676953587E+03 energy without entropy= -0.498655673185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5554 2 -41.5554 3 -44.6167 4 -44.6167 5 -99.8725 6 -96.1272 7 -99.8725 8 -96.1270 9 -79.6484 10 -75.8700 11 -79.6484 12 -75.8703 13 -79.7749 14 -75.4961 15 -79.7749 16 -75.4956 17 -79.1940 18 -76.2118 19 -79.1940 20 -76.2119 21 -79.6021 22 -76.0878 23 -79.6021 24 -76.0876 25 -78.4888 26 -77.0396 27 -78.4887 28 -77.0397 29 -78.7629 30 -76.5086 31 -78.7629 32 -76.5085 33 -77.3949 34 -77.5211 35 -77.3949 36 -77.5211 37 -80.5434 38 -81.1247 39 -80.5434 40 -81.1247 41 -80.0961 42 -80.9465 43 -80.0961 44 -80.9465 45 -81.7728 46 -79.9327 47 -81.7728 48 -79.9327 49 -42.4343 50 -39.6734 51 -42.4343 52 -39.6732 53 -42.2688 54 -40.0801 55 -42.2687 56 -40.0801 57 -42.5145 58 -39.8479 59 -42.5145 60 -39.8479 61 -42.5303 62 -39.6700 63 -42.5303 64 -39.6703 65 -41.0567 66 -40.0087 67 -41.0568 68 -40.0088 69 -40.2437 70 -41.1921 71 -40.2437 72 -41.1920 73 -43.4157 74 -44.8540 75 -43.4157 76 -44.8540 77 -43.5917 78 -44.6023 79 -43.5917 80 -44.6023 81 -43.3123 82 -44.9806 83 -43.3123 84 -44.9806 85 -43.1513 86 -43.8720 87 -43.1513 88 -43.8720 89 -45.6106 90 -43.3555 91 -45.6106 92 -43.3555 93 -45.4351 94 -43.1399 95 -45.4351 96 -43.1399 E-fermi : -1.9883 XC(G=0): -4.3438 alpha+bet : -3.1374 Fermi energy: -1.9883434219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2761 2.00000 2 -28.2589 2.00000 3 -26.4812 2.00000 4 -26.4684 2.00000 5 -25.8128 2.00000 6 -25.7994 2.00000 7 -25.6416 2.00000 8 -25.6078 2.00000 9 -25.1458 2.00000 10 -25.0623 2.00000 11 -24.7903 2.00000 12 -24.7560 2.00000 13 -24.5686 2.00000 14 -24.5585 2.00000 15 -24.5406 2.00000 16 -24.5391 2.00000 17 -24.1494 2.00000 18 -24.1044 2.00000 19 -24.0862 2.00000 20 -24.0735 2.00000 21 -23.9755 2.00000 22 -23.8264 2.00000 23 -23.5132 2.00000 24 -23.4822 2.00000 25 -23.2362 2.00000 26 -23.2222 2.00000 27 -22.2048 2.00000 28 -22.1828 2.00000 29 -21.9042 2.00000 30 -21.8943 2.00000 31 -21.5925 2.00000 32 -21.5042 2.00000 33 -21.2246 2.00000 34 -21.1229 2.00000 35 -20.4460 2.00000 36 -20.4207 2.00000 37 -20.4121 2.00000 38 -20.3711 2.00000 39 -20.2168 2.00000 40 -20.1144 2.00000 41 -14.6586 2.00000 42 -14.2938 2.00000 43 -14.2665 2.00000 44 -14.1758 2.00000 45 -13.7195 2.00000 46 -13.5361 2.00000 47 -13.4474 2.00000 48 -13.3140 2.00000 49 -13.2619 2.00000 50 -13.0504 2.00000 51 -13.0430 2.00000 52 -12.7584 2.00000 53 -12.5603 2.00000 54 -12.3977 2.00000 55 -11.8539 2.00000 56 -11.7564 2.00000 57 -11.6914 2.00000 58 -11.4998 2.00000 59 -11.4005 2.00000 60 -11.3941 2.00000 61 -11.3365 2.00000 62 -11.2342 2.00000 63 -11.1645 2.00000 64 -11.0000 2.00000 65 -10.9347 2.00000 66 -10.8818 2.00000 67 -10.6629 2.00000 68 -10.6577 2.00000 69 -10.5489 2.00000 70 -10.4056 2.00000 71 -10.2056 2.00000 72 -10.1567 2.00000 73 -10.0576 2.00000 74 -10.0469 2.00000 75 -9.9436 2.00000 76 -9.9089 2.00000 77 -9.8496 2.00000 78 -9.7882 2.00000 79 -9.6229 2.00000 80 -9.5922 2.00000 81 -9.5572 2.00000 82 -9.5277 2.00000 83 -9.4258 2.00000 84 -9.3752 2.00000 85 -9.2052 2.00000 86 -8.7161 2.00000 87 -8.6700 2.00000 88 -8.6381 2.00000 89 -8.5749 2.00000 90 -8.4885 2.00000 91 -8.4755 2.00000 92 -8.3605 2.00000 93 -8.2260 2.00000 94 -8.2167 2.00000 95 -8.1958 2.00000 96 -8.1574 2.00000 97 -8.1446 2.00000 98 -8.0280 2.00000 99 -7.9378 2.00000 100 -7.9151 2.00000 101 -7.8609 2.00000 102 -7.8434 2.00000 103 -7.8381 2.00000 104 -7.7422 2.00000 105 -7.7223 2.00000 106 -7.6717 2.00000 107 -7.6692 2.00000 108 -7.6046 2.00000 109 -7.5929 2.00000 110 -7.5474 2.00000 111 -7.4347 2.00000 112 -7.3377 2.00000 113 -7.3311 2.00000 114 -7.3208 2.00000 115 -7.1404 2.00000 116 -6.9565 2.00000 117 -6.9015 2.00000 118 -6.8367 2.00000 119 -6.7529 2.00000 120 -6.7303 2.00000 121 -6.7148 2.00000 122 -6.6659 2.00000 123 -6.4877 2.00000 124 -6.4611 2.00000 125 -6.3557 2.00000 126 -6.1029 2.00000 127 -6.0752 2.00000 128 -6.0007 2.00000 129 -5.8941 2.00000 130 -5.8853 2.00000 131 -5.8682 2.00000 132 -5.8299 2.00000 133 -5.5993 2.00000 134 -5.5365 2.00000 135 -5.3110 2.00000 136 -5.2908 2.00000 137 -4.9663 2.00000 138 -4.9029 2.00000 139 -4.8844 2.00000 140 -4.7093 2.00000 141 -4.6337 2.00000 142 -4.4446 2.00000 143 -4.4263 2.00000 144 -4.3973 2.00000 145 -4.2641 2.00000 146 -4.2473 2.00000 147 -4.0170 2.00000 148 -3.9458 2.00000 149 -3.9020 2.00000 150 -3.8936 2.00000 151 -3.7927 2.00000 152 -3.7894 2.00000 153 -3.4566 2.00000 154 -3.4223 2.00000 155 -2.5496 2.00000 156 -2.4607 2.00000 157 -2.2825 2.00000 158 -2.2117 2.00000 159 -2.0545 1.93874 160 -2.0389 1.84687 161 -2.0191 1.61632 162 -0.8584 0.00000 163 -0.2173 0.00000 164 -0.0418 0.00000 165 0.6780 0.00000 166 0.9116 0.00000 167 1.1422 0.00000 168 1.4323 0.00000 169 1.5601 0.00000 170 1.6639 0.00000 171 1.8989 0.00000 172 2.0068 0.00000 173 2.1933 0.00000 174 2.3349 0.00000 175 2.4602 0.00000 176 2.4617 0.00000 177 2.6680 0.00000 178 2.7944 0.00000 179 2.9009 0.00000 180 2.9132 0.00000 181 2.9999 0.00000 182 3.0379 0.00000 183 3.0784 0.00000 184 3.3063 0.00000 185 3.3085 0.00000 186 3.3759 0.00000 187 3.5588 0.00000 188 3.6350 0.00000 189 3.7554 0.00000 190 3.7848 0.00000 191 3.8644 0.00000 192 4.0257 0.00000 193 4.0695 0.00000 194 4.0837 0.00000 195 4.0891 0.00000 196 4.2187 0.00000 197 4.2618 0.00000 198 4.2899 0.00000 199 4.3301 0.00000 200 4.5075 0.00000 201 4.5178 0.00000 202 4.6428 0.00000 203 4.6881 0.00000 204 4.7691 0.00000 205 4.8067 0.00000 206 4.8425 0.00000 207 5.0589 0.00000 208 5.0732 0.00000 209 5.1620 0.00000 210 5.2696 0.00000 211 5.3065 0.00000 212 5.4026 0.00000 213 5.4052 0.00000 214 5.5475 0.00000 215 5.5518 0.00000 216 5.5981 0.00000 217 5.6266 0.00000 218 5.6692 0.00000 219 5.6785 0.00000 220 5.7234 0.00000 221 5.7376 0.00000 222 5.8160 0.00000 223 5.9006 0.00000 224 5.9036 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2610 2.00000 3 -26.4778 2.00000 4 -26.4714 2.00000 5 -25.8089 2.00000 6 -25.8021 2.00000 7 -25.6351 2.00000 8 -25.6180 2.00000 9 -25.1247 2.00000 10 -25.0830 2.00000 11 -24.8211 2.00000 12 -24.7949 2.00000 13 -24.5750 2.00000 14 -24.5700 2.00000 15 -24.5534 2.00000 16 -24.5445 2.00000 17 -24.1411 2.00000 18 -24.1302 2.00000 19 -24.0503 2.00000 20 -24.0299 2.00000 21 -23.9062 2.00000 22 -23.8276 2.00000 23 -23.5126 2.00000 24 -23.4971 2.00000 25 -23.2294 2.00000 26 -23.2219 2.00000 27 -22.1990 2.00000 28 -22.1875 2.00000 29 -21.9183 2.00000 30 -21.9121 2.00000 31 -21.5562 2.00000 32 -21.5106 2.00000 33 -21.1969 2.00000 34 -21.1486 2.00000 35 -20.4355 2.00000 36 -20.4205 2.00000 37 -20.4140 2.00000 38 -20.3958 2.00000 39 -20.1841 2.00000 40 -20.1334 2.00000 41 -14.6372 2.00000 42 -14.4412 2.00000 43 -14.2873 2.00000 44 -14.2738 2.00000 45 -13.6623 2.00000 46 -13.5766 2.00000 47 -13.4428 2.00000 48 -13.3726 2.00000 49 -13.1960 2.00000 50 -13.0918 2.00000 51 -12.9043 2.00000 52 -12.7935 2.00000 53 -12.6875 2.00000 54 -12.3642 2.00000 55 -11.8554 2.00000 56 -11.8501 2.00000 57 -11.5173 2.00000 58 -11.4648 2.00000 59 -11.3954 2.00000 60 -11.3449 2.00000 61 -11.2221 2.00000 62 -11.1209 2.00000 63 -11.0077 2.00000 64 -10.9133 2.00000 65 -10.8713 2.00000 66 -10.8436 2.00000 67 -10.7652 2.00000 68 -10.7270 2.00000 69 -10.5848 2.00000 70 -10.5179 2.00000 71 -10.2103 2.00000 72 -10.1992 2.00000 73 -10.0246 2.00000 74 -10.0074 2.00000 75 -9.9962 2.00000 76 -9.8576 2.00000 77 -9.7724 2.00000 78 -9.7448 2.00000 79 -9.7129 2.00000 80 -9.6297 2.00000 81 -9.5158 2.00000 82 -9.4964 2.00000 83 -9.4256 2.00000 84 -9.3966 2.00000 85 -9.1414 2.00000 86 -8.8478 2.00000 87 -8.6738 2.00000 88 -8.6240 2.00000 89 -8.5965 2.00000 90 -8.5272 2.00000 91 -8.4440 2.00000 92 -8.3322 2.00000 93 -8.2878 2.00000 94 -8.1844 2.00000 95 -8.1414 2.00000 96 -8.1375 2.00000 97 -8.1097 2.00000 98 -8.0947 2.00000 99 -7.9806 2.00000 100 -7.9543 2.00000 101 -7.9164 2.00000 102 -7.8955 2.00000 103 -7.8217 2.00000 104 -7.7941 2.00000 105 -7.7594 2.00000 106 -7.6753 2.00000 107 -7.6174 2.00000 108 -7.6022 2.00000 109 -7.5425 2.00000 110 -7.5111 2.00000 111 -7.4914 2.00000 112 -7.4165 2.00000 113 -7.3508 2.00000 114 -7.3484 2.00000 115 -7.0556 2.00000 116 -6.9897 2.00000 117 -6.8643 2.00000 118 -6.8426 2.00000 119 -6.7627 2.00000 120 -6.7189 2.00000 121 -6.7031 2.00000 122 -6.6869 2.00000 123 -6.4372 2.00000 124 -6.4369 2.00000 125 -6.2541 2.00000 126 -6.1504 2.00000 127 -6.1185 2.00000 128 -6.0986 2.00000 129 -5.9174 2.00000 130 -5.9061 2.00000 131 -5.8753 2.00000 132 -5.8730 2.00000 133 -5.6214 2.00000 134 -5.5715 2.00000 135 -5.2880 2.00000 136 -5.2695 2.00000 137 -4.9855 2.00000 138 -4.9345 2.00000 139 -4.8727 2.00000 140 -4.8095 2.00000 141 -4.5573 2.00000 142 -4.4819 2.00000 143 -4.3956 2.00000 144 -4.3573 2.00000 145 -4.2875 2.00000 146 -4.2831 2.00000 147 -3.9963 2.00000 148 -3.9709 2.00000 149 -3.8866 2.00000 150 -3.8830 2.00000 151 -3.8042 2.00000 152 -3.8034 2.00000 153 -3.4423 2.00000 154 -3.4234 2.00000 155 -2.5213 2.00000 156 -2.4776 2.00000 157 -2.2595 2.00000 158 -2.2253 2.00000 159 -2.0513 1.92493 160 -2.0335 1.79809 161 -1.6696 0.00000 162 -0.8700 0.00000 163 -0.2366 0.00000 164 0.2054 0.00000 165 0.2151 0.00000 166 0.6481 0.00000 167 0.9362 0.00000 168 1.3079 0.00000 169 1.3845 0.00000 170 1.8675 0.00000 171 2.0562 0.00000 172 2.2123 0.00000 173 2.3558 0.00000 174 2.4583 0.00000 175 2.5606 0.00000 176 2.5820 0.00000 177 2.7356 0.00000 178 2.7844 0.00000 179 2.9399 0.00000 180 3.0384 0.00000 181 3.1020 0.00000 182 3.1869 0.00000 183 3.2054 0.00000 184 3.3234 0.00000 185 3.3542 0.00000 186 3.4435 0.00000 187 3.4875 0.00000 188 3.5347 0.00000 189 3.6289 0.00000 190 3.7276 0.00000 191 3.8397 0.00000 192 3.8882 0.00000 193 4.0168 0.00000 194 4.0374 0.00000 195 4.0597 0.00000 196 4.2248 0.00000 197 4.2557 0.00000 198 4.3739 0.00000 199 4.3864 0.00000 200 4.5033 0.00000 201 4.5159 0.00000 202 4.6187 0.00000 203 4.6842 0.00000 204 4.7260 0.00000 205 4.8482 0.00000 206 4.9319 0.00000 207 4.9599 0.00000 208 5.0530 0.00000 209 5.0875 0.00000 210 5.2844 0.00000 211 5.2945 0.00000 212 5.3585 0.00000 213 5.3819 0.00000 214 5.4527 0.00000 215 5.5001 0.00000 216 5.5940 0.00000 217 5.6055 0.00000 218 5.6551 0.00000 219 5.7034 0.00000 220 5.7894 0.00000 221 5.9038 0.00000 222 5.9082 0.00000 223 5.9640 0.00000 224 5.9650 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2676 2.00000 2 -28.2676 2.00000 3 -26.4748 2.00000 4 -26.4748 2.00000 5 -25.8073 2.00000 6 -25.8073 2.00000 7 -25.6240 2.00000 8 -25.6240 2.00000 9 -25.1026 2.00000 10 -25.1026 2.00000 11 -24.7738 2.00000 12 -24.7738 2.00000 13 -24.5565 2.00000 14 -24.5565 2.00000 15 -24.5496 2.00000 16 -24.5495 2.00000 17 -24.1368 2.00000 18 -24.1368 2.00000 19 -24.0873 2.00000 20 -24.0873 2.00000 21 -23.8783 2.00000 22 -23.8783 2.00000 23 -23.4999 2.00000 24 -23.4999 2.00000 25 -23.2301 2.00000 26 -23.2300 2.00000 27 -22.1946 2.00000 28 -22.1946 2.00000 29 -21.8992 2.00000 30 -21.8992 2.00000 31 -21.5469 2.00000 32 -21.5469 2.00000 33 -21.1786 2.00000 34 -21.1785 2.00000 35 -20.4300 2.00000 36 -20.4300 2.00000 37 -20.3912 2.00000 38 -20.3912 2.00000 39 -20.1651 2.00000 40 -20.1650 2.00000 41 -14.4772 2.00000 42 -14.4772 2.00000 43 -14.2804 2.00000 44 -14.2804 2.00000 45 -13.5849 2.00000 46 -13.5849 2.00000 47 -13.3733 2.00000 48 -13.3733 2.00000 49 -13.0575 2.00000 50 -13.0575 2.00000 51 -12.8992 2.00000 52 -12.8992 2.00000 53 -12.6668 2.00000 54 -12.6668 2.00000 55 -11.6678 2.00000 56 -11.6678 2.00000 57 -11.5472 2.00000 58 -11.5472 2.00000 59 -11.4619 2.00000 60 -11.4619 2.00000 61 -11.3145 2.00000 62 -11.3145 2.00000 63 -10.9731 2.00000 64 -10.9731 2.00000 65 -10.8299 2.00000 66 -10.8298 2.00000 67 -10.7645 2.00000 68 -10.7645 2.00000 69 -10.6685 2.00000 70 -10.6685 2.00000 71 -10.1741 2.00000 72 -10.1741 2.00000 73 -10.0708 2.00000 74 -10.0708 2.00000 75 -9.8689 2.00000 76 -9.8689 2.00000 77 -9.6626 2.00000 78 -9.6626 2.00000 79 -9.6178 2.00000 80 -9.6178 2.00000 81 -9.5533 2.00000 82 -9.5533 2.00000 83 -9.4742 2.00000 84 -9.4742 2.00000 85 -9.0254 2.00000 86 -9.0254 2.00000 87 -8.6195 2.00000 88 -8.6195 2.00000 89 -8.5248 2.00000 90 -8.5247 2.00000 91 -8.3395 2.00000 92 -8.3395 2.00000 93 -8.2871 2.00000 94 -8.2871 2.00000 95 -8.1486 2.00000 96 -8.1485 2.00000 97 -8.0533 2.00000 98 -8.0532 2.00000 99 -7.9920 2.00000 100 -7.9920 2.00000 101 -7.8468 2.00000 102 -7.8468 2.00000 103 -7.7488 2.00000 104 -7.7488 2.00000 105 -7.6672 2.00000 106 -7.6672 2.00000 107 -7.6273 2.00000 108 -7.6272 2.00000 109 -7.5718 2.00000 110 -7.5718 2.00000 111 -7.4195 2.00000 112 -7.4195 2.00000 113 -7.3461 2.00000 114 -7.3461 2.00000 115 -7.1152 2.00000 116 -7.1151 2.00000 117 -6.8572 2.00000 118 -6.8572 2.00000 119 -6.7452 2.00000 120 -6.7452 2.00000 121 -6.6858 2.00000 122 -6.6857 2.00000 123 -6.4632 2.00000 124 -6.4632 2.00000 125 -6.1938 2.00000 126 -6.1937 2.00000 127 -6.0383 2.00000 128 -6.0383 2.00000 129 -5.8920 2.00000 130 -5.8920 2.00000 131 -5.8574 2.00000 132 -5.8573 2.00000 133 -5.5628 2.00000 134 -5.5628 2.00000 135 -5.3048 2.00000 136 -5.3048 2.00000 137 -4.9361 2.00000 138 -4.9360 2.00000 139 -4.7769 2.00000 140 -4.7769 2.00000 141 -4.5430 2.00000 142 -4.5430 2.00000 143 -4.4044 2.00000 144 -4.4043 2.00000 145 -4.2860 2.00000 146 -4.2859 2.00000 147 -3.9804 2.00000 148 -3.9803 2.00000 149 -3.8741 2.00000 150 -3.8739 2.00000 151 -3.8156 2.00000 152 -3.8155 2.00000 153 -3.4355 2.00000 154 -3.4354 2.00000 155 -2.5010 2.00000 156 -2.5009 2.00000 157 -2.2456 2.00000 158 -2.2456 2.00000 159 -2.0404 1.85885 160 -2.0402 1.85730 161 -1.6314 0.00000 162 -1.6314 0.00000 163 0.2892 0.00000 164 0.2892 0.00000 165 0.7234 0.00000 166 0.7234 0.00000 167 1.2701 0.00000 168 1.2701 0.00000 169 1.4156 0.00000 170 1.4156 0.00000 171 1.7242 0.00000 172 1.7243 0.00000 173 2.4216 0.00000 174 2.4216 0.00000 175 2.5223 0.00000 176 2.5223 0.00000 177 2.7306 0.00000 178 2.7306 0.00000 179 2.9020 0.00000 180 2.9020 0.00000 181 3.0737 0.00000 182 3.0738 0.00000 183 3.2264 0.00000 184 3.2264 0.00000 185 3.3715 0.00000 186 3.3715 0.00000 187 3.5211 0.00000 188 3.5212 0.00000 189 3.8225 0.00000 190 3.8227 0.00000 191 3.9720 0.00000 192 3.9721 0.00000 193 4.1087 0.00000 194 4.1088 0.00000 195 4.2318 0.00000 196 4.2318 0.00000 197 4.3582 0.00000 198 4.3583 0.00000 199 4.4345 0.00000 200 4.4345 0.00000 201 4.6266 0.00000 202 4.6267 0.00000 203 4.7103 0.00000 204 4.7106 0.00000 205 4.8740 0.00000 206 4.8741 0.00000 207 4.9563 0.00000 208 4.9564 0.00000 209 5.0731 0.00000 210 5.0732 0.00000 211 5.2187 0.00000 212 5.2188 0.00000 213 5.3654 0.00000 214 5.3657 0.00000 215 5.4277 0.00000 216 5.4280 0.00000 217 5.5404 0.00000 218 5.5404 0.00000 219 5.7088 0.00000 220 5.7094 0.00000 221 5.7925 0.00000 222 5.7928 0.00000 223 5.9478 0.00000 224 5.9479 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2664 2.00000 2 -28.2643 2.00000 3 -26.4758 2.00000 4 -26.4733 2.00000 5 -25.8195 2.00000 6 -25.7913 2.00000 7 -25.6355 2.00000 8 -25.6195 2.00000 9 -25.1340 2.00000 10 -25.0659 2.00000 11 -24.8600 2.00000 12 -24.7319 2.00000 13 -24.6104 2.00000 14 -24.5679 2.00000 15 -24.5491 2.00000 16 -24.5488 2.00000 17 -24.1420 2.00000 18 -24.1375 2.00000 19 -24.0507 2.00000 20 -24.0264 2.00000 21 -23.8820 2.00000 22 -23.8434 2.00000 23 -23.5099 2.00000 24 -23.4994 2.00000 25 -23.2323 2.00000 26 -23.2195 2.00000 27 -22.1955 2.00000 28 -22.1917 2.00000 29 -21.9221 2.00000 30 -21.9105 2.00000 31 -21.5501 2.00000 32 -21.5068 2.00000 33 -21.2110 2.00000 34 -21.1414 2.00000 35 -20.4372 2.00000 36 -20.4240 2.00000 37 -20.4100 2.00000 38 -20.3954 2.00000 39 -20.1829 2.00000 40 -20.1337 2.00000 41 -14.6072 2.00000 42 -14.4912 2.00000 43 -14.2911 2.00000 44 -14.2713 2.00000 45 -13.6887 2.00000 46 -13.5230 2.00000 47 -13.4227 2.00000 48 -13.3667 2.00000 49 -13.0997 2.00000 50 -13.0943 2.00000 51 -12.9146 2.00000 52 -12.8734 2.00000 53 -12.6303 2.00000 54 -12.6069 2.00000 55 -11.7464 2.00000 56 -11.6695 2.00000 57 -11.5389 2.00000 58 -11.4781 2.00000 59 -11.4755 2.00000 60 -11.3788 2.00000 61 -11.1742 2.00000 62 -11.1452 2.00000 63 -10.9809 2.00000 64 -10.9007 2.00000 65 -10.8750 2.00000 66 -10.8307 2.00000 67 -10.7681 2.00000 68 -10.7093 2.00000 69 -10.6912 2.00000 70 -10.5434 2.00000 71 -10.1991 2.00000 72 -10.1811 2.00000 73 -10.0362 2.00000 74 -10.0095 2.00000 75 -9.9466 2.00000 76 -9.8906 2.00000 77 -9.7539 2.00000 78 -9.7028 2.00000 79 -9.6813 2.00000 80 -9.6204 2.00000 81 -9.5841 2.00000 82 -9.4975 2.00000 83 -9.4215 2.00000 84 -9.3471 2.00000 85 -9.1004 2.00000 86 -9.0710 2.00000 87 -8.6714 2.00000 88 -8.5844 2.00000 89 -8.5546 2.00000 90 -8.5544 2.00000 91 -8.3987 2.00000 92 -8.3913 2.00000 93 -8.2254 2.00000 94 -8.2178 2.00000 95 -8.1873 2.00000 96 -8.1065 2.00000 97 -8.0819 2.00000 98 -8.0463 2.00000 99 -8.0356 2.00000 100 -7.9772 2.00000 101 -7.8938 2.00000 102 -7.8920 2.00000 103 -7.7644 2.00000 104 -7.7602 2.00000 105 -7.6879 2.00000 106 -7.6400 2.00000 107 -7.6040 2.00000 108 -7.5795 2.00000 109 -7.5586 2.00000 110 -7.5177 2.00000 111 -7.4828 2.00000 112 -7.4514 2.00000 113 -7.4128 2.00000 114 -7.3062 2.00000 115 -7.1817 2.00000 116 -7.0692 2.00000 117 -6.9051 2.00000 118 -6.8074 2.00000 119 -6.7711 2.00000 120 -6.7147 2.00000 121 -6.6990 2.00000 122 -6.6554 2.00000 123 -6.4444 2.00000 124 -6.3494 2.00000 125 -6.2301 2.00000 126 -6.1955 2.00000 127 -6.1411 2.00000 128 -6.1115 2.00000 129 -5.9208 2.00000 130 -5.9195 2.00000 131 -5.8789 2.00000 132 -5.8476 2.00000 133 -5.6478 2.00000 134 -5.5345 2.00000 135 -5.2769 2.00000 136 -5.2705 2.00000 137 -4.9616 2.00000 138 -4.9504 2.00000 139 -4.8382 2.00000 140 -4.8279 2.00000 141 -4.5435 2.00000 142 -4.5207 2.00000 143 -4.3840 2.00000 144 -4.3830 2.00000 145 -4.2987 2.00000 146 -4.2541 2.00000 147 -3.9894 2.00000 148 -3.9734 2.00000 149 -3.8962 2.00000 150 -3.8708 2.00000 151 -3.8252 2.00000 152 -3.8022 2.00000 153 -3.4414 2.00000 154 -3.4168 2.00000 155 -2.5348 2.00000 156 -2.4742 2.00000 157 -2.2522 2.00000 158 -2.2238 2.00000 159 -2.0478 1.90751 160 -2.0347 1.81043 161 -1.3329 0.00000 162 -1.2993 0.00000 163 -0.3030 0.00000 164 -0.1668 0.00000 165 0.6736 0.00000 166 0.7564 0.00000 167 1.2221 0.00000 168 1.3947 0.00000 169 1.6361 0.00000 170 1.7082 0.00000 171 1.8804 0.00000 172 1.8893 0.00000 173 2.4141 0.00000 174 2.4632 0.00000 175 2.5605 0.00000 176 2.5791 0.00000 177 2.7548 0.00000 178 2.7876 0.00000 179 2.8825 0.00000 180 2.8948 0.00000 181 3.0477 0.00000 182 3.1138 0.00000 183 3.2507 0.00000 184 3.2675 0.00000 185 3.3334 0.00000 186 3.3946 0.00000 187 3.5346 0.00000 188 3.5559 0.00000 189 3.6249 0.00000 190 3.7372 0.00000 191 3.8371 0.00000 192 3.9110 0.00000 193 3.9825 0.00000 194 4.0385 0.00000 195 4.1489 0.00000 196 4.1904 0.00000 197 4.2878 0.00000 198 4.2957 0.00000 199 4.4836 0.00000 200 4.5736 0.00000 201 4.6038 0.00000 202 4.6736 0.00000 203 4.7653 0.00000 204 4.8568 0.00000 205 4.9028 0.00000 206 4.9702 0.00000 207 4.9845 0.00000 208 5.0751 0.00000 209 5.0761 0.00000 210 5.1226 0.00000 211 5.2511 0.00000 212 5.2780 0.00000 213 5.3912 0.00000 214 5.3923 0.00000 215 5.4293 0.00000 216 5.5675 0.00000 217 5.6239 0.00000 218 5.6369 0.00000 219 5.6778 0.00000 220 5.7141 0.00000 221 5.7473 0.00000 222 5.8157 0.00000 223 5.9111 0.00000 224 5.9832 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.007 -0.004 9.683 30.959 0.002 0.012 -0.007 0.004 0.026 -0.015 0.000 0.002 6.915 0.001 -0.001 10.349 0.002 -0.001 0.002 0.012 0.001 6.916 0.001 0.002 10.350 0.002 -0.002 -0.007 -0.001 0.001 6.915 -0.001 0.002 10.348 0.001 0.004 10.349 0.002 -0.001 14.568 0.003 -0.002 0.007 0.026 0.002 10.350 0.002 0.003 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.002 -0.005 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.008 0.001 0.000 0.009 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.011 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 -0.009 -0.041 0.021 0.001 0.005 -0.004 0.009 0.004 -0.009 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 -0.000 0.096 0.001 0.005 -0.010 -0.000 -0.001 0.003 0.001 0.003 -0.002 -0.007 -0.041 0.001 0.001 0.098 -0.007 -0.000 -0.011 0.001 -0.003 0.002 -0.000 0.016 -0.010 0.021 -0.001 0.005 -0.007 0.114 -0.001 0.001 -0.012 -0.009 -0.001 0.008 -0.019 -0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.003 -0.003 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.004 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.009 0.000 0.003 -0.000 0.008 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.012 0.001 -0.002 0.016 -0.019 0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.005 0.016 -0.001 -0.007 -0.010 -0.000 0.001 0.001 -0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289724 Edisp (eV): -5.12267 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77972.13296 77921.92930-84485.04685 -135.43919 642.52200 70.18017 Hartree 82698.81513 82939.04451-76966.10327 -92.98565 313.63410 94.54079 E(xc) -1469.01836 -1470.67196 -1472.38636 -0.49167 1.70053 -0.18065 Local ************************157122.81387 226.84274 -875.24700 -183.36372 n-local -844.39076 -841.27720 -849.90027 -0.00981 3.12417 0.49115 augment 203.93658 214.12473 217.56922 -0.02134 -5.38077 1.34519 Kinetic 6023.40129 6159.48833 6222.24072 0.88024 -78.90002 18.42773 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.56036 -6.70981 -5.88154 0.01512 0.18974 0.00510 ------------------------------------------------------------------------------------- Total 1.71059 -0.64140 -3.95583 -1.20956 1.64275 1.44577 in kB 1.47659 -0.55366 -3.41468 -1.04409 1.41803 1.24799 external pressure = -0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.680E+01 -.321E+01 0.143E+03 -.601E+01 0.296E+01 -.144E+03 -.761E+00 0.272E+00 0.140E+01 -.480E-04 0.103E-02 0.344E-02 0.680E+01 -.321E+01 0.143E+03 -.601E+01 0.296E+01 -.144E+03 -.761E+00 0.272E+00 0.140E+01 0.217E-03 -.442E-03 0.310E-02 0.125E+01 0.450E+00 -.277E+03 -.181E+01 -.361E+00 0.276E+03 0.589E+00 -.185E+00 0.167E+01 -.899E-04 0.198E-03 0.315E-02 0.125E+01 0.450E+00 -.277E+03 -.181E+01 -.361E+00 0.276E+03 0.589E+00 -.185E+00 0.167E+01 -.882E-04 0.183E-03 0.314E-02 0.260E+01 -.189E+02 -.290E+03 -.278E+01 0.208E+02 0.285E+03 0.107E+00 -.199E+01 0.506E+01 -.291E-03 0.110E-03 0.117E-01 0.630E+01 0.138E+02 0.989E+03 -.763E+01 -.157E+02 -.995E+03 0.124E+01 0.174E+01 0.606E+01 0.384E-03 0.627E-03 0.300E-02 0.260E+01 -.189E+02 -.290E+03 -.278E+01 0.208E+02 0.285E+03 0.107E+00 -.199E+01 0.506E+01 -.310E-03 -.213E-04 0.115E-01 0.630E+01 0.138E+02 0.989E+03 -.763E+01 -.157E+02 -.995E+03 0.124E+01 0.174E+01 0.606E+01 0.139E-03 -.897E-03 0.133E-01 -.190E+03 0.106E+03 -.245E+03 0.226E+03 -.126E+03 0.241E+03 -.355E+02 0.205E+02 0.437E+01 -.580E-03 -.107E-03 0.113E-01 0.207E+03 -.170E+03 0.109E+04 -.237E+03 0.201E+03 -.110E+04 0.304E+02 -.311E+02 0.131E+02 -.747E-02 0.963E-02 0.290E-02 -.190E+03 0.106E+03 -.245E+03 0.226E+03 -.126E+03 0.241E+03 -.355E+02 0.205E+02 0.437E+01 -.624E-03 -.103E-03 0.115E-01 0.207E+03 -.170E+03 0.109E+04 -.237E+03 0.201E+03 -.110E+04 0.304E+02 -.311E+02 0.131E+02 -.104E-02 0.299E-03 0.112E-02 -.265E+01 -.927E+02 -.817E+03 0.249E+01 0.106E+03 0.851E+03 0.845E-01 -.128E+02 -.346E+02 0.205E-03 -.724E-03 0.115E-01 0.544E+01 0.211E+03 0.128E+04 -.653E+01 -.248E+03 -.132E+04 0.112E+01 0.368E+02 0.390E+02 -.561E-04 0.386E-03 -.438E-02 -.265E+01 -.927E+02 -.817E+03 0.249E+01 0.106E+03 0.851E+03 0.845E-01 -.128E+02 -.346E+02 0.192E-03 -.795E-03 0.114E-01 0.544E+01 0.211E+03 0.128E+04 -.653E+01 -.248E+03 -.132E+04 0.112E+01 0.368E+02 0.390E+02 -.536E-03 -.954E-02 -.743E-02 -.406E+01 -.180E+03 0.118E+03 0.432E+01 0.213E+03 -.155E+03 -.186E+00 -.332E+02 0.374E+02 -.266E-03 0.480E-03 0.112E-01 0.584E+02 0.124E+03 0.516E+03 -.649E+02 -.139E+03 -.487E+03 0.647E+01 0.154E+02 -.295E+02 -.548E-03 -.235E-03 0.927E-02 -.406E+01 -.180E+03 0.118E+03 0.432E+01 0.213E+03 -.155E+03 -.186E+00 -.332E+02 0.374E+02 -.359E-03 0.344E-05 0.109E-01 0.584E+02 0.124E+03 0.516E+03 -.649E+02 -.139E+03 -.487E+03 0.647E+01 0.154E+02 -.295E+02 -.247E-02 -.673E-02 0.196E-01 0.179E+03 0.124E+03 -.228E+03 -.211E+03 -.149E+03 0.221E+03 0.322E+02 0.255E+02 0.713E+01 0.417E-03 -.347E-03 0.119E-01 -.256E+03 -.853E+02 0.102E+04 0.293E+03 0.102E+03 -.102E+04 -.370E+02 -.171E+02 0.489E+01 0.274E-02 0.877E-03 0.233E-02 0.179E+03 0.124E+03 -.228E+03 -.211E+03 -.149E+03 0.221E+03 0.322E+02 0.255E+02 0.713E+01 0.367E-03 -.354E-03 0.116E-01 -.256E+03 -.853E+02 0.102E+04 0.293E+03 0.102E+03 -.102E+04 -.370E+02 -.171E+02 0.489E+01 0.993E-02 0.538E-02 0.573E-02 -.208E+02 -.242E+02 0.226E+03 0.375E+01 0.257E+02 -.262E+03 0.171E+02 -.142E+01 0.355E+02 -.513E-03 0.954E-03 0.104E-01 0.339E+02 0.340E+02 0.562E+03 -.293E+02 -.452E+02 -.535E+03 -.473E+01 0.114E+02 -.279E+02 -.381E-02 0.386E-02 0.129E-01 -.208E+02 -.242E+02 0.226E+03 0.375E+01 0.257E+02 -.262E+03 0.171E+02 -.142E+01 0.355E+02 -.101E-02 -.472E-03 0.110E-01 0.339E+02 0.340E+02 0.562E+03 -.293E+02 -.452E+02 -.535E+03 -.473E+01 0.114E+02 -.279E+02 0.388E-03 -.328E-02 0.103E-01 -.294E+02 0.475E+02 0.668E+02 0.663E+02 -.691E+02 -.636E+02 -.368E+02 0.216E+02 -.335E+01 0.430E-03 0.535E-03 0.112E-01 0.440E+02 -.663E+02 0.785E+03 -.717E+02 0.785E+02 -.780E+03 0.278E+02 -.122E+02 -.514E+01 -.185E-02 -.311E-02 0.829E-02 -.294E+02 0.475E+02 0.668E+02 0.663E+02 -.691E+02 -.636E+02 -.368E+02 0.216E+02 -.335E+01 0.873E-04 0.160E-02 0.112E-01 0.440E+02 -.663E+02 0.785E+03 -.717E+02 0.785E+02 -.780E+03 0.278E+02 -.122E+02 -.514E+01 0.148E-02 0.834E-02 0.851E-02 0.443E+02 -.129E+02 0.203E+03 -.636E+02 0.285E+02 -.175E+03 0.194E+02 -.155E+02 -.280E+02 0.126E-02 0.128E-02 0.145E-01 -.418E+02 -.515E+01 0.501E+03 0.264E+02 -.110E+02 -.476E+03 0.155E+02 0.161E+02 -.248E+02 0.866E-03 0.104E-02 0.876E-02 0.443E+02 -.129E+02 0.203E+03 -.636E+02 0.285E+02 -.175E+03 0.194E+02 -.155E+02 -.280E+02 0.108E-02 0.393E-03 0.957E-02 -.418E+02 -.515E+01 0.501E+03 0.264E+02 -.110E+02 -.476E+03 0.155E+02 0.161E+02 -.248E+02 0.377E-02 -.387E-03 0.138E-01 0.156E+01 0.287E+01 -.754E+03 -.142E+02 -.438E+00 0.781E+03 0.125E+02 -.251E+01 -.277E+02 -.278E-03 0.295E-03 0.113E-01 -.233E+02 -.190E+01 -.109E+04 0.912E+01 0.332E+02 0.111E+04 0.141E+02 -.312E+02 -.246E+02 0.602E-03 -.190E-02 0.806E-02 0.156E+01 0.287E+01 -.754E+03 -.142E+02 -.438E+00 0.781E+03 0.125E+02 -.251E+01 -.277E+02 -.294E-03 0.247E-03 0.113E-01 -.233E+02 -.190E+01 -.109E+04 0.912E+01 0.332E+02 0.111E+04 0.141E+02 -.312E+02 -.246E+02 0.589E-03 -.191E-02 0.804E-02 0.119E+02 -.134E+02 -.777E+03 0.165E+01 0.174E+02 0.805E+03 -.136E+02 -.423E+01 -.283E+02 -.348E-03 0.440E-03 0.118E-01 -.230E+02 0.496E+01 -.103E+04 0.578E+02 0.717E+01 0.103E+04 -.349E+02 -.121E+02 -.210E+01 -.169E-02 0.533E-03 0.104E-01 0.119E+02 -.134E+02 -.777E+03 0.165E+01 0.174E+02 0.805E+03 -.136E+02 -.423E+01 -.283E+02 -.375E-03 0.488E-03 0.118E-01 -.230E+02 0.496E+01 -.103E+04 0.578E+02 0.717E+01 0.103E+04 -.349E+02 -.121E+02 -.210E+01 -.170E-02 0.536E-03 0.104E-01 0.188E+02 -.571E+02 -.107E+04 -.201E+02 0.760E+02 0.103E+04 0.126E+01 -.187E+02 0.376E+02 -.188E-02 -.209E-03 0.100E-01 -.613E+00 0.798E+01 -.468E+03 0.254E+01 -.233E+01 0.497E+03 -.190E+01 -.572E+01 -.284E+02 0.339E-03 0.269E-04 0.120E-01 0.188E+02 -.571E+02 -.107E+04 -.201E+02 0.760E+02 0.103E+04 0.126E+01 -.187E+02 0.376E+02 -.188E-02 -.196E-03 0.100E-01 -.613E+00 0.798E+01 -.468E+03 0.254E+01 -.233E+01 0.497E+03 -.190E+01 -.572E+01 -.284E+02 0.346E-03 0.869E-04 0.122E-01 0.190E+01 -.418E+02 -.361E+02 -.342E+01 0.470E+02 0.425E+02 0.150E+01 -.519E+01 -.630E+01 -.680E-04 -.196E-04 0.157E-02 0.395E+01 0.177E+02 0.173E+03 -.200E+01 -.207E+02 -.178E+03 -.192E+01 0.304E+01 0.514E+01 -.149E-02 0.127E-02 0.236E-02 0.190E+01 -.418E+02 -.361E+02 -.342E+01 0.470E+02 0.425E+02 0.150E+01 -.519E+01 -.630E+01 -.108E-03 -.117E-03 0.168E-02 0.395E+01 0.177E+02 0.173E+03 -.200E+01 -.207E+02 -.178E+03 -.192E+01 0.304E+01 0.514E+01 0.868E-04 -.519E-03 0.126E-02 -.581E+02 0.310E+02 0.144E+02 0.646E+02 -.359E+02 -.123E+02 -.653E+01 0.480E+01 -.193E+01 -.121E-05 0.479E-04 0.164E-02 0.342E+02 -.235E+02 0.126E+03 -.387E+02 0.283E+02 -.127E+03 0.447E+01 -.496E+01 0.189E+01 -.269E-03 0.502E-03 0.149E-02 -.581E+02 0.310E+02 0.144E+02 0.646E+02 -.359E+02 -.123E+02 -.653E+01 0.480E+01 -.193E+01 -.907E-04 -.175E-03 0.170E-02 0.342E+02 -.235E+02 0.126E+03 -.387E+02 0.283E+02 -.127E+03 0.447E+01 -.496E+01 0.189E+01 0.214E-03 -.101E-02 0.217E-02 0.638E+02 0.268E+02 0.455E+02 -.713E+02 -.300E+02 -.478E+02 0.740E+01 0.315E+01 0.232E+01 -.105E-03 -.135E-03 0.161E-02 -.402E+02 -.243E+02 0.121E+03 0.467E+02 0.280E+02 -.121E+03 -.650E+01 -.367E+01 -.381E+00 -.695E-03 -.889E-03 0.194E-02 0.638E+02 0.268E+02 0.455E+02 -.713E+02 -.300E+02 -.478E+02 0.740E+01 0.315E+01 0.232E+01 -.167E-03 0.785E-04 0.160E-02 -.402E+02 -.243E+02 0.121E+03 0.467E+02 0.280E+02 -.121E+03 -.650E+01 -.367E+01 -.381E+00 0.213E-03 0.698E-03 0.118E-02 0.178E+02 -.584E+02 -.988E+01 -.192E+02 0.662E+02 0.124E+02 0.136E+01 -.775E+01 -.249E+01 0.817E-04 0.449E-04 0.179E-02 -.159E+02 0.275E+02 0.181E+03 0.169E+02 -.335E+02 -.185E+03 -.102E+01 0.612E+01 0.379E+01 -.200E-03 -.550E-03 0.905E-03 0.178E+02 -.584E+02 -.988E+01 -.192E+02 0.662E+02 0.124E+02 0.136E+01 -.775E+01 -.249E+01 0.372E-04 0.148E-03 0.169E-02 -.159E+02 0.275E+02 0.181E+03 0.169E+02 -.335E+02 -.185E+03 -.102E+01 0.612E+01 0.379E+01 0.682E-03 0.226E-02 0.128E-02 -.666E+02 -.447E+01 0.644E+02 0.740E+02 0.404E+01 -.662E+02 -.753E+01 0.268E+00 0.188E+01 0.265E-03 0.179E-03 0.235E-02 -.140E+01 -.257E+01 0.166E+03 -.172E+01 0.321E+01 -.172E+03 0.301E+01 -.568E+00 0.548E+01 0.138E-03 0.496E-04 0.109E-02 -.666E+02 -.447E+01 0.644E+02 0.740E+02 0.404E+01 -.662E+02 -.753E+01 0.268E+00 0.188E+01 0.100E-04 0.409E-05 0.150E-02 -.140E+01 -.257E+01 0.166E+03 -.172E+01 0.321E+01 -.172E+03 0.301E+01 -.568E+00 0.548E+01 0.146E-02 -.265E-03 0.262E-02 0.306E+02 0.383E+02 0.827E+02 -.332E+02 -.430E+02 -.868E+02 0.259E+01 0.470E+01 0.404E+01 -.147E-04 -.641E-04 0.270E-02 -.607E+02 -.406E+02 0.990E+02 0.675E+02 0.449E+02 -.997E+02 -.679E+01 -.433E+01 0.627E+00 -.291E-04 -.535E-04 0.134E-02 0.306E+02 0.383E+02 0.827E+02 -.332E+02 -.430E+02 -.868E+02 0.259E+01 0.470E+01 0.404E+01 0.751E-04 0.701E-04 0.149E-02 -.607E+02 -.406E+02 0.990E+02 0.675E+02 0.449E+02 -.997E+02 -.679E+01 -.433E+01 0.627E+00 0.129E-04 0.284E-04 0.192E-02 0.808E+01 -.157E+02 -.476E+02 -.947E+01 0.198E+02 0.422E+02 0.148E+01 -.393E+01 0.527E+01 -.100E-03 0.199E-04 0.183E-02 0.240E+02 0.789E+02 -.177E+03 -.265E+02 -.869E+02 0.177E+03 0.258E+01 0.787E+01 0.486E-01 0.251E-03 -.638E-04 0.125E-02 0.808E+01 -.157E+02 -.476E+02 -.947E+01 0.198E+02 0.422E+02 0.148E+01 -.393E+01 0.527E+01 -.104E-03 0.808E-05 0.184E-02 0.240E+02 0.789E+02 -.177E+03 -.265E+02 -.869E+02 0.177E+03 0.258E+01 0.787E+01 0.486E-01 0.250E-03 -.644E-04 0.124E-02 -.420E+02 0.190E+02 -.948E+02 0.475E+02 -.231E+02 0.930E+02 -.537E+01 0.403E+01 0.184E+01 0.133E-04 -.320E-04 0.180E-02 -.620E+02 0.532E+00 -.130E+03 0.688E+02 -.245E+00 0.125E+03 -.657E+01 -.305E+00 0.481E+01 -.100E-05 -.162E-03 0.136E-02 -.420E+02 0.190E+02 -.948E+02 0.475E+02 -.231E+02 0.930E+02 -.537E+01 0.403E+01 0.184E+01 0.719E-05 -.418E-04 0.180E-02 -.620E+02 0.532E+00 -.130E+03 0.688E+02 -.245E+00 0.125E+03 -.657E+01 -.305E+00 0.481E+01 -.255E-05 -.164E-03 0.135E-02 0.446E+02 0.179E+02 -.107E+03 -.504E+02 -.218E+02 0.105E+03 0.581E+01 0.392E+01 0.144E+01 0.105E-03 0.977E-04 0.183E-02 0.682E+02 -.175E+02 -.222E+03 -.751E+02 0.191E+02 0.226E+03 0.688E+01 -.159E+01 -.431E+01 0.161E-03 0.422E-04 0.113E-02 0.446E+02 0.179E+02 -.107E+03 -.504E+02 -.218E+02 0.105E+03 0.581E+01 0.392E+01 0.144E+01 0.101E-03 0.108E-03 0.183E-02 0.682E+02 -.175E+02 -.222E+03 -.751E+02 0.191E+02 0.226E+03 0.688E+01 -.159E+01 -.431E+01 0.159E-03 0.431E-04 0.113E-02 -.147E+01 -.208E+02 -.505E+02 0.260E+01 0.251E+02 0.452E+02 -.115E+01 -.415E+01 0.544E+01 0.400E-04 0.163E-04 0.193E-02 0.455E+01 0.449E+02 -.122E+03 -.609E+01 -.505E+02 0.118E+03 0.153E+01 0.559E+01 0.419E+01 -.950E-04 0.139E-04 0.158E-02 -.147E+01 -.208E+02 -.505E+02 0.260E+01 0.251E+02 0.452E+02 -.115E+01 -.415E+01 0.544E+01 0.345E-04 0.267E-04 0.191E-02 0.455E+01 0.449E+02 -.122E+03 -.609E+01 -.505E+02 0.118E+03 0.153E+01 0.559E+01 0.419E+01 -.969E-04 0.132E-04 0.159E-02 0.679E+02 0.560E+01 -.234E+03 -.744E+02 -.641E+01 0.239E+03 0.645E+01 0.857E+00 -.519E+01 0.340E-03 0.868E-04 0.559E-03 0.398E+02 0.491E+01 -.111E+02 -.465E+02 -.565E+01 0.650E+01 0.663E+01 0.688E+00 0.446E+01 -.638E-04 0.314E-04 0.182E-02 0.679E+02 0.560E+01 -.234E+03 -.744E+02 -.641E+01 0.239E+03 0.645E+01 0.857E+00 -.519E+01 0.340E-03 0.877E-04 0.559E-03 0.398E+02 0.491E+01 -.111E+02 -.465E+02 -.565E+01 0.650E+01 0.663E+01 0.688E+00 0.446E+01 -.691E-04 0.447E-04 0.187E-02 -.681E+02 0.144E+02 -.227E+03 0.751E+02 -.168E+02 0.231E+03 -.697E+01 0.229E+01 -.399E+01 -.528E-03 0.122E-03 0.799E-03 -.312E+02 0.143E+02 -.152E+02 0.373E+02 -.162E+02 0.111E+02 -.610E+01 0.193E+01 0.409E+01 0.138E-03 -.287E-04 0.190E-02 -.681E+02 0.144E+02 -.227E+03 0.751E+02 -.168E+02 0.231E+03 -.697E+01 0.229E+01 -.399E+01 -.528E-03 0.121E-03 0.799E-03 -.312E+02 0.143E+02 -.152E+02 0.373E+02 -.162E+02 0.111E+02 -.610E+01 0.193E+01 0.409E+01 0.132E-03 -.395E-04 0.186E-02 ----------------------------------------------------------------------------------------------- -.197E+02 0.759E+02 0.776E+02 0.639E-12 0.409E-12 -.416E-11 0.197E+02 -.759E+02 -.781E+02 -.406E-02 0.998E-02 0.507E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10936 -0.11672 15.14745 0.047519 0.026794 -0.058968 3.49587 4.83357 15.14745 0.047519 0.026794 -0.058968 6.76579 9.15796 21.16047 0.028312 -0.109790 0.107982 3.16055 4.20767 21.16047 0.028312 -0.109790 0.107982 3.15769 8.05554 18.78136 -0.058800 -0.055279 -0.000582 3.87560 1.75993 12.53099 -0.084293 -0.129089 0.030086 6.76292 3.10525 18.78136 -0.058800 -0.055279 -0.000582 0.27036 6.71023 12.53099 -0.084293 -0.129089 0.030086 0.81180 2.29125 18.75168 -0.035721 -0.035544 0.003922 6.45419 7.76372 12.36993 0.004654 -0.072777 -0.035152 4.41703 7.24154 18.75168 -0.035721 -0.035544 0.003922 2.84896 2.81342 12.36993 0.004654 -0.072777 -0.035152 3.09038 8.72814 20.16570 -0.074191 -0.060680 -0.161875 3.84589 0.75140 11.49735 0.027009 -0.000348 0.036052 6.69561 3.77784 20.16570 -0.074191 -0.060680 -0.161875 0.24065 5.70170 11.49735 0.027009 -0.000348 0.036052 3.15286 9.03573 17.71755 0.067303 0.181633 0.124422 3.62942 1.08032 13.92225 -0.047303 -0.031001 -0.054392 6.75810 4.08544 17.71755 0.067303 0.181633 0.124422 0.02419 6.03061 13.92225 -0.047303 -0.031001 -0.054392 1.99076 7.12051 18.69820 0.087908 0.117031 -0.073195 5.22963 2.41416 12.65980 0.093110 0.002524 -0.033868 5.59600 2.17021 18.69820 0.087908 0.117031 -0.073195 1.62439 7.36445 12.65980 0.093110 0.002524 -0.033868 1.36351 0.77800 16.36592 0.074782 0.037270 -0.075389 5.37831 8.98408 14.33041 -0.105891 0.171790 -0.047945 4.96875 5.72830 16.36592 0.074782 0.037270 -0.075389 1.77308 4.03379 14.33041 -0.105891 0.171790 -0.047945 2.27779 4.87959 16.99072 0.071801 0.004067 -0.143426 4.82258 4.82330 13.66086 0.045460 -0.097242 0.065935 5.88302 -0.07071 16.99072 0.071801 0.004067 -0.143426 1.21734 9.77360 13.66086 0.045460 -0.097242 0.065935 0.59316 7.84932 15.74675 0.085990 0.074030 0.021107 6.68108 1.94089 14.71929 0.030987 -0.014035 0.116799 4.19840 2.89902 15.74675 0.085990 0.074030 0.021107 3.07584 6.89119 14.71929 0.030987 -0.014035 0.116799 1.12057 0.51461 20.57903 -0.091197 -0.091839 0.136842 1.17069 8.05391 22.33719 -0.115485 0.121543 -0.295545 4.72581 5.46491 20.57903 -0.091197 -0.091839 0.136842 4.77593 3.10361 22.33719 -0.115485 0.121543 -0.295545 1.58787 5.36899 20.58002 -0.050667 -0.167335 0.047945 1.96593 2.65589 22.00082 -0.064271 0.018802 0.036803 5.19310 0.41870 20.58002 -0.050667 -0.167335 0.047945 5.57117 7.60619 22.00082 -0.064271 0.018802 0.036803 3.13254 5.25015 23.01958 0.014784 0.150162 0.024774 3.27749 3.09711 19.52131 0.029683 -0.057633 -0.014019 6.73778 0.29985 23.01958 0.014784 0.150162 0.024774 6.88273 8.04740 19.52131 0.029683 -0.057633 -0.014019 1.20023 1.37291 17.11983 -0.045772 0.026579 0.062819 5.70145 8.49467 13.48469 0.040055 0.001146 0.052632 4.80546 6.32320 17.11983 -0.045772 0.026579 0.062819 2.09621 3.54437 13.48469 0.040055 0.001146 0.052632 2.12760 0.22497 16.61497 -0.037772 -0.044535 0.070020 4.73491 9.71202 14.04267 -0.011551 -0.169402 0.101324 5.73284 5.17526 16.61497 -0.037772 -0.044535 0.070020 1.12968 4.76173 14.04267 -0.011551 -0.169402 0.101324 1.40479 4.53463 16.72498 -0.061577 -0.082783 -0.054632 5.69607 5.29944 13.71203 0.008867 0.013786 0.022859 5.01003 9.48493 16.72498 -0.061577 -0.082783 -0.054632 2.09083 0.34914 13.71203 0.008867 0.013786 0.022859 2.09748 5.79566 17.28075 -0.049116 0.091529 0.057356 4.97967 3.97375 13.15317 0.024758 0.145229 -0.090889 5.70272 0.84536 17.28075 -0.049116 0.091529 0.057356 1.37444 8.92404 13.15317 0.024758 0.145229 -0.090889 1.55353 7.81318 15.49850 -0.206118 -0.129010 0.076277 6.18931 2.04894 13.82087 -0.123394 0.053823 0.004915 5.15877 2.86289 15.49850 -0.206118 -0.129010 0.076277 2.58407 6.99924 13.82087 -0.123394 0.053823 0.004915 0.21989 7.13851 15.11821 0.061773 0.017304 -0.059247 0.29595 2.46928 14.63165 -0.018734 -0.010881 -0.055250 3.82513 2.18821 15.11821 0.061773 0.017304 -0.059247 3.90118 7.41958 14.63165 -0.018734 -0.010881 -0.055250 0.90574 1.10413 19.78151 0.072232 0.131332 -0.128284 0.88097 7.12085 22.32067 0.017275 -0.042082 -0.072307 4.51098 6.05443 19.78151 0.072232 0.131332 -0.128284 4.48621 2.17056 22.32067 0.017275 -0.042082 -0.072307 1.89523 9.82995 20.30006 0.063119 -0.011906 0.041119 1.96056 8.07032 21.75365 0.195489 -0.000289 -0.222573 5.50046 4.87965 20.30006 0.063119 -0.011906 0.041119 5.56580 3.12002 21.75365 0.195489 -0.000289 -0.222573 0.77558 4.81871 20.36050 0.091491 0.036492 0.082790 1.14946 2.83736 22.50108 0.041651 0.003347 -0.033429 4.38082 -0.13158 20.36050 0.091491 0.036492 0.082790 4.75469 7.78765 22.50108 0.041651 0.003347 -0.033429 1.75021 5.96828 19.78259 -0.013618 0.065561 0.205005 1.72734 1.87080 21.41593 0.014113 0.028871 0.109593 5.35544 1.01798 19.78259 -0.013618 0.065561 0.205005 5.33258 6.82109 21.41593 0.014113 0.028871 0.109593 2.39029 5.13619 23.63991 -0.064340 0.034516 0.064812 2.46830 3.00890 18.96726 -0.038777 -0.029619 -0.092636 5.99553 0.18590 23.63991 -0.064340 0.034516 0.064812 6.07354 7.95919 18.96726 -0.038777 -0.029619 -0.092636 0.32643 0.02683 23.50864 0.070109 -0.104930 0.077119 0.46839 7.79557 18.98176 -0.011647 -0.007133 0.022292 3.93167 4.97713 23.50864 0.070109 -0.104930 0.077119 4.07362 2.84528 18.98176 -0.011647 -0.007133 0.022292 ----------------------------------------------------------------------------------- total drift: -0.000794 -0.000609 -0.009621 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7996269884 eV energy without entropy= -503.7783465856 energy(sigma->0) = -503.78898679 d Force = 0.5253613E-01[ 0.307E-01, 0.744E-01] d Energy = 0.5254642E-01-0.103E-04 d Force =-0.1929502E+02[-0.190E+02,-0.195E+02] d Ewald =-0.1929463E+02-0.386E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052546 1 .order -0.052536 -0.074370 -0.030702 (g-gl).g = 0.242E+00 g.g = 0.245E+00 gl.gl = 0.220E+00 g(Force) = 0.245E+00 g(Stress)= 0.000E+00 ortho =-0.254E-02 gamma = 1.09819 trial = 0.30725 opt step = 0.52327 (harmonic = 0.52327) maximal distance =0.03287432 next E = -503.810410 (d E = -0.06333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1604604E-01 (-0.1216688E+01) number of electron 319.9999996 magnetization augmentation part 24.2614528 magnetization free energy = -0.498660912943E+03 energy without entropy= -0.498639721573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2342081E-01 (-0.2695208E-01) number of electron 319.9999996 magnetization augmentation part 24.2815161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 0.8870 free energy = -0.498684333757E+03 energy without entropy= -0.498663509527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5625833E-04 (-0.1513469E-02) number of electron 319.9999996 magnetization augmentation part 24.2592035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 0.8672 0.6053 free energy = -0.498684390015E+03 energy without entropy= -0.498664049003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4847400E-02 (-0.8708142E-02) number of electron 319.9999996 magnetization augmentation part 24.2627955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 0.9840 0.9840 0.1767 free energy = -0.498689237416E+03 energy without entropy= -0.498671066301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6444651E-02 (-0.1788635E-02) number of electron 319.9999996 magnetization augmentation part 24.2806457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8676 1.8585 1.0475 0.3815 0.1827 free energy = -0.498682792765E+03 energy without entropy= -0.498662270013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4520833E-03 (-0.2774638E-03) number of electron 319.9999996 magnetization augmentation part 24.2618683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 2.3042 1.0064 1.0064 0.3536 0.1796 free energy = -0.498682340682E+03 energy without entropy= -0.498661228481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1763445E-03 (-0.2543037E-03) number of electron 319.9999996 magnetization augmentation part 24.2663974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 2.4596 0.9866 0.9866 0.7526 0.3600 0.1788 free energy = -0.498682164337E+03 energy without entropy= -0.498660909047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4710798E-04 (-0.6927428E-04) number of electron 319.9999996 magnetization augmentation part 24.2683885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 2.4516 1.0722 1.0722 0.9676 0.9676 0.3646 0.1788 free energy = -0.498682117229E+03 energy without entropy= -0.498660833074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1009421E-04 (-0.2431048E-04) number of electron 319.9999996 magnetization augmentation part 24.2658914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 2.7235 1.8510 1.2345 0.8955 0.8955 0.6378 0.3673 0.1788 free energy = -0.498682127324E+03 energy without entropy= -0.498660838450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1807230E-04 (-0.6783624E-05) number of electron 319.9999996 magnetization augmentation part 24.2671193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 2.6215 1.8389 1.2616 0.8696 0.8696 0.8050 0.8050 0.1788 0.3670 free energy = -0.498682109251E+03 energy without entropy= -0.498660808659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2085882E-05 (-0.4288503E-06) number of electron 319.9999996 magnetization augmentation part 24.2671193 magnetization free energy = -0.498682111337E+03 energy without entropy= -0.498660810164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5484 2 -41.5483 3 -44.5936 4 -44.5936 5 -99.8782 6 -96.1338 7 -99.8782 8 -96.1335 9 -79.6168 10 -75.8846 11 -79.6168 12 -75.8846 13 -79.8077 14 -75.4690 15 -79.8078 16 -75.4692 17 -79.2058 18 -76.2169 19 -79.2058 20 -76.2171 21 -79.6141 22 -76.1045 23 -79.6141 24 -76.1046 25 -78.4892 26 -77.0345 27 -78.4892 28 -77.0345 29 -78.7477 30 -76.5367 31 -78.7477 32 -76.5367 33 -77.3810 34 -77.5270 35 -77.3809 36 -77.5270 37 -80.5503 38 -81.0939 39 -80.5503 40 -81.0939 41 -80.1080 42 -80.9213 43 -80.1080 44 -80.9213 45 -81.7668 46 -79.9323 47 -81.7668 48 -79.9323 49 -42.4075 50 -39.6928 51 -42.4074 52 -39.6925 53 -42.2769 54 -40.0498 55 -42.2769 56 -40.0499 57 -42.5188 58 -39.8666 59 -42.5188 60 -39.8666 61 -42.4781 62 -39.7057 63 -42.4781 64 -39.7060 65 -41.0643 66 -40.0090 67 -41.0643 68 -40.0091 69 -40.2348 70 -41.1981 71 -40.2347 72 -41.1980 73 -43.3928 74 -44.7789 75 -43.3928 76 -44.7789 77 -43.6388 78 -44.5536 79 -43.6388 80 -44.5536 81 -43.3674 82 -44.9769 83 -43.3674 84 -44.9769 85 -43.1513 86 -43.8437 87 -43.1513 88 -43.8437 89 -45.6032 90 -43.3563 91 -45.6032 92 -43.3563 93 -45.4047 94 -43.1324 95 -45.4047 96 -43.1324 E-fermi : -1.9809 XC(G=0): -4.3419 alpha+bet : -3.1374 Fermi energy: -1.9808951053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2740 2.00000 2 -28.2567 2.00000 3 -26.4643 2.00000 4 -26.4520 2.00000 5 -25.7724 2.00000 6 -25.7499 2.00000 7 -25.6288 2.00000 8 -25.5845 2.00000 9 -25.1470 2.00000 10 -25.0658 2.00000 11 -24.8086 2.00000 12 -24.7729 2.00000 13 -24.5685 2.00000 14 -24.5410 2.00000 15 -24.5397 2.00000 16 -24.5218 2.00000 17 -24.1653 2.00000 18 -24.1002 2.00000 19 -24.0665 2.00000 20 -24.0428 2.00000 21 -24.0055 2.00000 22 -23.8474 2.00000 23 -23.4911 2.00000 24 -23.4611 2.00000 25 -23.2288 2.00000 26 -23.2143 2.00000 27 -22.2039 2.00000 28 -22.1823 2.00000 29 -21.9035 2.00000 30 -21.8935 2.00000 31 -21.5904 2.00000 32 -21.4994 2.00000 33 -21.2509 2.00000 34 -21.1497 2.00000 35 -20.4398 2.00000 36 -20.4129 2.00000 37 -20.3939 2.00000 38 -20.3642 2.00000 39 -20.1912 2.00000 40 -20.1151 2.00000 41 -14.6684 2.00000 42 -14.2730 2.00000 43 -14.2460 2.00000 44 -14.1863 2.00000 45 -13.7114 2.00000 46 -13.5040 2.00000 47 -13.4368 2.00000 48 -13.2816 2.00000 49 -13.2535 2.00000 50 -13.0463 2.00000 51 -13.0383 2.00000 52 -12.7615 2.00000 53 -12.5783 2.00000 54 -12.4221 2.00000 55 -11.8537 2.00000 56 -11.7497 2.00000 57 -11.6927 2.00000 58 -11.4920 2.00000 59 -11.4010 2.00000 60 -11.3964 2.00000 61 -11.3395 2.00000 62 -11.2362 2.00000 63 -11.1527 2.00000 64 -11.0033 2.00000 65 -10.9184 2.00000 66 -10.8858 2.00000 67 -10.6742 2.00000 68 -10.6492 2.00000 69 -10.5423 2.00000 70 -10.4068 2.00000 71 -10.1881 2.00000 72 -10.1403 2.00000 73 -10.0555 2.00000 74 -10.0474 2.00000 75 -9.9395 2.00000 76 -9.9072 2.00000 77 -9.8451 2.00000 78 -9.7887 2.00000 79 -9.6190 2.00000 80 -9.5954 2.00000 81 -9.5575 2.00000 82 -9.5295 2.00000 83 -9.4297 2.00000 84 -9.3732 2.00000 85 -9.2168 2.00000 86 -8.7097 2.00000 87 -8.6811 2.00000 88 -8.6338 2.00000 89 -8.5668 2.00000 90 -8.4782 2.00000 91 -8.4742 2.00000 92 -8.3505 2.00000 93 -8.2212 2.00000 94 -8.2075 2.00000 95 -8.1946 2.00000 96 -8.1490 2.00000 97 -8.1472 2.00000 98 -8.0274 2.00000 99 -7.9329 2.00000 100 -7.9089 2.00000 101 -7.8537 2.00000 102 -7.8392 2.00000 103 -7.8382 2.00000 104 -7.7324 2.00000 105 -7.7216 2.00000 106 -7.6656 2.00000 107 -7.6587 2.00000 108 -7.6167 2.00000 109 -7.6019 2.00000 110 -7.5458 2.00000 111 -7.4415 2.00000 112 -7.3468 2.00000 113 -7.3358 2.00000 114 -7.3206 2.00000 115 -7.1393 2.00000 116 -6.9573 2.00000 117 -6.9019 2.00000 118 -6.8369 2.00000 119 -6.7527 2.00000 120 -6.7355 2.00000 121 -6.7142 2.00000 122 -6.6674 2.00000 123 -6.5169 2.00000 124 -6.4747 2.00000 125 -6.3523 2.00000 126 -6.1059 2.00000 127 -6.0837 2.00000 128 -6.0001 2.00000 129 -5.9096 2.00000 130 -5.8990 2.00000 131 -5.8697 2.00000 132 -5.8291 2.00000 133 -5.5885 2.00000 134 -5.5255 2.00000 135 -5.3069 2.00000 136 -5.2862 2.00000 137 -4.9614 2.00000 138 -4.9022 2.00000 139 -4.8846 2.00000 140 -4.7122 2.00000 141 -4.6371 2.00000 142 -4.4452 2.00000 143 -4.4271 2.00000 144 -4.4053 2.00000 145 -4.2653 2.00000 146 -4.2458 2.00000 147 -4.0110 2.00000 148 -3.9462 2.00000 149 -3.8968 2.00000 150 -3.8873 2.00000 151 -3.7890 2.00000 152 -3.7789 2.00000 153 -3.4741 2.00000 154 -3.4394 2.00000 155 -2.5642 2.00000 156 -2.4746 2.00000 157 -2.2693 2.00000 158 -2.2007 2.00000 159 -2.0469 1.93807 160 -2.0290 1.82647 161 -2.0123 1.62566 162 -0.8543 0.00000 163 -0.1946 0.00000 164 -0.0383 0.00000 165 0.6698 0.00000 166 0.9179 0.00000 167 1.1562 0.00000 168 1.4347 0.00000 169 1.5605 0.00000 170 1.6634 0.00000 171 1.8966 0.00000 172 2.0030 0.00000 173 2.1907 0.00000 174 2.3357 0.00000 175 2.4611 0.00000 176 2.4759 0.00000 177 2.6669 0.00000 178 2.8022 0.00000 179 2.9018 0.00000 180 2.9056 0.00000 181 2.9888 0.00000 182 3.0121 0.00000 183 3.0707 0.00000 184 3.3015 0.00000 185 3.3134 0.00000 186 3.3718 0.00000 187 3.5577 0.00000 188 3.6562 0.00000 189 3.7512 0.00000 190 3.7837 0.00000 191 3.8598 0.00000 192 4.0239 0.00000 193 4.0744 0.00000 194 4.0762 0.00000 195 4.0837 0.00000 196 4.2176 0.00000 197 4.2584 0.00000 198 4.2943 0.00000 199 4.3423 0.00000 200 4.4951 0.00000 201 4.5293 0.00000 202 4.6488 0.00000 203 4.6901 0.00000 204 4.7731 0.00000 205 4.8130 0.00000 206 4.8458 0.00000 207 5.0630 0.00000 208 5.0900 0.00000 209 5.1624 0.00000 210 5.2683 0.00000 211 5.3030 0.00000 212 5.4004 0.00000 213 5.4210 0.00000 214 5.5461 0.00000 215 5.5568 0.00000 216 5.5964 0.00000 217 5.6270 0.00000 218 5.6649 0.00000 219 5.6705 0.00000 220 5.7239 0.00000 221 5.7423 0.00000 222 5.8165 0.00000 223 5.8950 0.00000 224 5.9007 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2675 2.00000 2 -28.2588 2.00000 3 -26.4610 2.00000 4 -26.4549 2.00000 5 -25.7668 2.00000 6 -25.7555 2.00000 7 -25.6188 2.00000 8 -25.5966 2.00000 9 -25.1256 2.00000 10 -25.0849 2.00000 11 -24.8364 2.00000 12 -24.8106 2.00000 13 -24.5755 2.00000 14 -24.5717 2.00000 15 -24.5349 2.00000 16 -24.5257 2.00000 17 -24.1535 2.00000 18 -24.1362 2.00000 19 -24.0348 2.00000 20 -24.0246 2.00000 21 -23.9152 2.00000 22 -23.8396 2.00000 23 -23.4903 2.00000 24 -23.4753 2.00000 25 -23.2219 2.00000 26 -23.2142 2.00000 27 -22.1986 2.00000 28 -22.1873 2.00000 29 -21.9174 2.00000 30 -21.9112 2.00000 31 -21.5533 2.00000 32 -21.5062 2.00000 33 -21.2225 2.00000 34 -21.1745 2.00000 35 -20.4530 2.00000 36 -20.4255 2.00000 37 -20.3797 2.00000 38 -20.3611 2.00000 39 -20.1702 2.00000 40 -20.1312 2.00000 41 -14.6441 2.00000 42 -14.4466 2.00000 43 -14.2665 2.00000 44 -14.2533 2.00000 45 -13.6544 2.00000 46 -13.5595 2.00000 47 -13.4205 2.00000 48 -13.3441 2.00000 49 -13.1831 2.00000 50 -13.0769 2.00000 51 -12.9145 2.00000 52 -12.8076 2.00000 53 -12.7013 2.00000 54 -12.3878 2.00000 55 -11.8518 2.00000 56 -11.8460 2.00000 57 -11.5137 2.00000 58 -11.4649 2.00000 59 -11.3915 2.00000 60 -11.3364 2.00000 61 -11.2166 2.00000 62 -11.1177 2.00000 63 -11.0143 2.00000 64 -10.9188 2.00000 65 -10.8784 2.00000 66 -10.8316 2.00000 67 -10.7763 2.00000 68 -10.7172 2.00000 69 -10.5843 2.00000 70 -10.5160 2.00000 71 -10.1930 2.00000 72 -10.1837 2.00000 73 -10.0233 2.00000 74 -10.0070 2.00000 75 -9.9892 2.00000 76 -9.8500 2.00000 77 -9.7695 2.00000 78 -9.7433 2.00000 79 -9.7128 2.00000 80 -9.6318 2.00000 81 -9.5159 2.00000 82 -9.4989 2.00000 83 -9.4283 2.00000 84 -9.3965 2.00000 85 -9.1534 2.00000 86 -8.8587 2.00000 87 -8.6655 2.00000 88 -8.6194 2.00000 89 -8.5917 2.00000 90 -8.5173 2.00000 91 -8.4385 2.00000 92 -8.3283 2.00000 93 -8.2781 2.00000 94 -8.1806 2.00000 95 -8.1346 2.00000 96 -8.1310 2.00000 97 -8.1077 2.00000 98 -8.0859 2.00000 99 -7.9762 2.00000 100 -7.9452 2.00000 101 -7.9123 2.00000 102 -7.8973 2.00000 103 -7.8188 2.00000 104 -7.7908 2.00000 105 -7.7577 2.00000 106 -7.6815 2.00000 107 -7.6162 2.00000 108 -7.5962 2.00000 109 -7.5444 2.00000 110 -7.5105 2.00000 111 -7.4983 2.00000 112 -7.4184 2.00000 113 -7.3546 2.00000 114 -7.3515 2.00000 115 -7.0556 2.00000 116 -6.9899 2.00000 117 -6.8720 2.00000 118 -6.8465 2.00000 119 -6.7683 2.00000 120 -6.7132 2.00000 121 -6.7049 2.00000 122 -6.6835 2.00000 123 -6.4569 2.00000 124 -6.4519 2.00000 125 -6.2585 2.00000 126 -6.1554 2.00000 127 -6.1207 2.00000 128 -6.1055 2.00000 129 -5.9204 2.00000 130 -5.9084 2.00000 131 -5.8873 2.00000 132 -5.8857 2.00000 133 -5.6098 2.00000 134 -5.5608 2.00000 135 -5.2856 2.00000 136 -5.2660 2.00000 137 -4.9817 2.00000 138 -4.9330 2.00000 139 -4.8722 2.00000 140 -4.8108 2.00000 141 -4.5608 2.00000 142 -4.4844 2.00000 143 -4.3960 2.00000 144 -4.3635 2.00000 145 -4.2859 2.00000 146 -4.2852 2.00000 147 -3.9918 2.00000 148 -3.9688 2.00000 149 -3.8784 2.00000 150 -3.8763 2.00000 151 -3.8009 2.00000 152 -3.7967 2.00000 153 -3.4587 2.00000 154 -3.4396 2.00000 155 -2.5358 2.00000 156 -2.4918 2.00000 157 -2.2471 2.00000 158 -2.2139 2.00000 159 -2.0438 1.92480 160 -2.0264 1.80180 161 -1.6613 0.00000 162 -0.8659 0.00000 163 -0.2257 0.00000 164 0.2163 0.00000 165 0.2223 0.00000 166 0.6474 0.00000 167 0.9440 0.00000 168 1.3068 0.00000 169 1.3834 0.00000 170 1.8696 0.00000 171 2.0603 0.00000 172 2.2239 0.00000 173 2.3565 0.00000 174 2.4608 0.00000 175 2.5467 0.00000 176 2.5747 0.00000 177 2.7366 0.00000 178 2.7800 0.00000 179 2.9334 0.00000 180 3.0363 0.00000 181 3.1040 0.00000 182 3.1854 0.00000 183 3.1983 0.00000 184 3.3230 0.00000 185 3.3442 0.00000 186 3.4396 0.00000 187 3.4943 0.00000 188 3.5400 0.00000 189 3.6275 0.00000 190 3.7341 0.00000 191 3.8350 0.00000 192 3.8864 0.00000 193 4.0245 0.00000 194 4.0329 0.00000 195 4.0667 0.00000 196 4.2211 0.00000 197 4.2626 0.00000 198 4.3794 0.00000 199 4.3866 0.00000 200 4.5067 0.00000 201 4.5171 0.00000 202 4.6127 0.00000 203 4.6831 0.00000 204 4.7242 0.00000 205 4.8467 0.00000 206 4.9358 0.00000 207 4.9614 0.00000 208 5.0557 0.00000 209 5.0918 0.00000 210 5.2878 0.00000 211 5.2991 0.00000 212 5.3552 0.00000 213 5.3845 0.00000 214 5.4602 0.00000 215 5.4972 0.00000 216 5.6068 0.00000 217 5.6113 0.00000 218 5.6513 0.00000 219 5.7100 0.00000 220 5.7863 0.00000 221 5.9047 0.00000 222 5.9082 0.00000 223 5.9607 0.00000 224 5.9693 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2654 2.00000 2 -28.2654 2.00000 3 -26.4582 2.00000 4 -26.4582 2.00000 5 -25.7634 2.00000 6 -25.7634 2.00000 7 -25.6049 2.00000 8 -25.6049 2.00000 9 -25.1044 2.00000 10 -25.1044 2.00000 11 -24.7922 2.00000 12 -24.7922 2.00000 13 -24.5570 2.00000 14 -24.5569 2.00000 15 -24.5311 2.00000 16 -24.5309 2.00000 17 -24.1511 2.00000 18 -24.1511 2.00000 19 -24.0564 2.00000 20 -24.0564 2.00000 21 -23.9015 2.00000 22 -23.9014 2.00000 23 -23.4779 2.00000 24 -23.4779 2.00000 25 -23.2224 2.00000 26 -23.2224 2.00000 27 -22.1939 2.00000 28 -22.1939 2.00000 29 -21.8985 2.00000 30 -21.8984 2.00000 31 -21.5434 2.00000 32 -21.5434 2.00000 33 -21.2054 2.00000 34 -21.2053 2.00000 35 -20.4157 2.00000 36 -20.4156 2.00000 37 -20.3834 2.00000 38 -20.3831 2.00000 39 -20.1553 2.00000 40 -20.1552 2.00000 41 -14.4875 2.00000 42 -14.4875 2.00000 43 -14.2599 2.00000 44 -14.2599 2.00000 45 -13.5608 2.00000 46 -13.5608 2.00000 47 -13.3511 2.00000 48 -13.3511 2.00000 49 -13.0455 2.00000 50 -13.0455 2.00000 51 -12.9129 2.00000 52 -12.9129 2.00000 53 -12.6801 2.00000 54 -12.6801 2.00000 55 -11.6644 2.00000 56 -11.6644 2.00000 57 -11.5445 2.00000 58 -11.5445 2.00000 59 -11.4629 2.00000 60 -11.4629 2.00000 61 -11.3211 2.00000 62 -11.3211 2.00000 63 -10.9671 2.00000 64 -10.9671 2.00000 65 -10.8391 2.00000 66 -10.8389 2.00000 67 -10.7548 2.00000 68 -10.7548 2.00000 69 -10.6616 2.00000 70 -10.6616 2.00000 71 -10.1554 2.00000 72 -10.1554 2.00000 73 -10.0694 2.00000 74 -10.0693 2.00000 75 -9.8649 2.00000 76 -9.8649 2.00000 77 -9.6637 2.00000 78 -9.6636 2.00000 79 -9.6188 2.00000 80 -9.6188 2.00000 81 -9.5522 2.00000 82 -9.5522 2.00000 83 -9.4769 2.00000 84 -9.4769 2.00000 85 -9.0362 2.00000 86 -9.0362 2.00000 87 -8.6139 2.00000 88 -8.6139 2.00000 89 -8.5188 2.00000 90 -8.5188 2.00000 91 -8.3323 2.00000 92 -8.3323 2.00000 93 -8.2806 2.00000 94 -8.2805 2.00000 95 -8.1406 2.00000 96 -8.1406 2.00000 97 -8.0551 2.00000 98 -8.0551 2.00000 99 -7.9803 2.00000 100 -7.9803 2.00000 101 -7.8507 2.00000 102 -7.8507 2.00000 103 -7.7500 2.00000 104 -7.7500 2.00000 105 -7.6564 2.00000 106 -7.6564 2.00000 107 -7.6265 2.00000 108 -7.6264 2.00000 109 -7.5786 2.00000 110 -7.5786 2.00000 111 -7.4205 2.00000 112 -7.4205 2.00000 113 -7.3506 2.00000 114 -7.3506 2.00000 115 -7.1187 2.00000 116 -7.1186 2.00000 117 -6.8563 2.00000 118 -6.8563 2.00000 119 -6.7458 2.00000 120 -6.7458 2.00000 121 -6.6891 2.00000 122 -6.6890 2.00000 123 -6.4800 2.00000 124 -6.4800 2.00000 125 -6.1988 2.00000 126 -6.1987 2.00000 127 -6.0428 2.00000 128 -6.0428 2.00000 129 -5.9046 2.00000 130 -5.9046 2.00000 131 -5.8578 2.00000 132 -5.8578 2.00000 133 -5.5515 2.00000 134 -5.5515 2.00000 135 -5.3007 2.00000 136 -5.3006 2.00000 137 -4.9332 2.00000 138 -4.9332 2.00000 139 -4.7788 2.00000 140 -4.7787 2.00000 141 -4.5455 2.00000 142 -4.5455 2.00000 143 -4.4089 2.00000 144 -4.4088 2.00000 145 -4.2844 2.00000 146 -4.2843 2.00000 147 -3.9778 2.00000 148 -3.9776 2.00000 149 -3.8649 2.00000 150 -3.8646 2.00000 151 -3.8135 2.00000 152 -3.8133 2.00000 153 -3.4517 2.00000 154 -3.4516 2.00000 155 -2.5153 2.00000 156 -2.5152 2.00000 157 -2.2337 2.00000 158 -2.2334 2.00000 159 -2.0333 1.86187 160 -2.0329 1.85905 161 -1.6221 0.00000 162 -1.6221 0.00000 163 0.3017 0.00000 164 0.3017 0.00000 165 0.7253 0.00000 166 0.7253 0.00000 167 1.2718 0.00000 168 1.2718 0.00000 169 1.4161 0.00000 170 1.4161 0.00000 171 1.7287 0.00000 172 1.7287 0.00000 173 2.4240 0.00000 174 2.4240 0.00000 175 2.5228 0.00000 176 2.5228 0.00000 177 2.7265 0.00000 178 2.7265 0.00000 179 2.8843 0.00000 180 2.8844 0.00000 181 3.0661 0.00000 182 3.0661 0.00000 183 3.2161 0.00000 184 3.2161 0.00000 185 3.3753 0.00000 186 3.3753 0.00000 187 3.5292 0.00000 188 3.5292 0.00000 189 3.8296 0.00000 190 3.8296 0.00000 191 3.9666 0.00000 192 3.9666 0.00000 193 4.1184 0.00000 194 4.1184 0.00000 195 4.2364 0.00000 196 4.2364 0.00000 197 4.3548 0.00000 198 4.3549 0.00000 199 4.4324 0.00000 200 4.4325 0.00000 201 4.6248 0.00000 202 4.6249 0.00000 203 4.7139 0.00000 204 4.7143 0.00000 205 4.8759 0.00000 206 4.8761 0.00000 207 4.9641 0.00000 208 4.9641 0.00000 209 5.0766 0.00000 210 5.0767 0.00000 211 5.2158 0.00000 212 5.2159 0.00000 213 5.3680 0.00000 214 5.3683 0.00000 215 5.4306 0.00000 216 5.4309 0.00000 217 5.5458 0.00000 218 5.5459 0.00000 219 5.7088 0.00000 220 5.7095 0.00000 221 5.8003 0.00000 222 5.8005 0.00000 223 5.9469 0.00000 224 5.9469 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2641 2.00000 2 -28.2623 2.00000 3 -26.4590 2.00000 4 -26.4569 2.00000 5 -25.7783 2.00000 6 -25.7431 2.00000 7 -25.6211 2.00000 8 -25.5972 2.00000 9 -25.1333 2.00000 10 -25.0686 2.00000 11 -24.8763 2.00000 12 -24.7499 2.00000 13 -24.6109 2.00000 14 -24.5666 2.00000 15 -24.5305 2.00000 16 -24.5301 2.00000 17 -24.1566 2.00000 18 -24.1420 2.00000 19 -24.0313 2.00000 20 -24.0257 2.00000 21 -23.8830 2.00000 22 -23.8625 2.00000 23 -23.4873 2.00000 24 -23.4778 2.00000 25 -23.2251 2.00000 26 -23.2116 2.00000 27 -22.1952 2.00000 28 -22.1915 2.00000 29 -21.9210 2.00000 30 -21.9098 2.00000 31 -21.5472 2.00000 32 -21.5014 2.00000 33 -21.2374 2.00000 34 -21.1678 2.00000 35 -20.4535 2.00000 36 -20.4308 2.00000 37 -20.3681 2.00000 38 -20.3667 2.00000 39 -20.1710 2.00000 40 -20.1305 2.00000 41 -14.6124 2.00000 42 -14.4995 2.00000 43 -14.2703 2.00000 44 -14.2508 2.00000 45 -13.6802 2.00000 46 -13.4868 2.00000 47 -13.3963 2.00000 48 -13.3473 2.00000 49 -13.1075 2.00000 50 -13.0701 2.00000 51 -12.9298 2.00000 52 -12.8906 2.00000 53 -12.6428 2.00000 54 -12.6200 2.00000 55 -11.7442 2.00000 56 -11.6618 2.00000 57 -11.5328 2.00000 58 -11.4826 2.00000 59 -11.4792 2.00000 60 -11.3637 2.00000 61 -11.1745 2.00000 62 -11.1488 2.00000 63 -10.9829 2.00000 64 -10.9050 2.00000 65 -10.8854 2.00000 66 -10.8216 2.00000 67 -10.7769 2.00000 68 -10.6954 2.00000 69 -10.6858 2.00000 70 -10.5431 2.00000 71 -10.1792 2.00000 72 -10.1641 2.00000 73 -10.0347 2.00000 74 -10.0096 2.00000 75 -9.9412 2.00000 76 -9.8816 2.00000 77 -9.7566 2.00000 78 -9.7001 2.00000 79 -9.6828 2.00000 80 -9.6215 2.00000 81 -9.5854 2.00000 82 -9.4996 2.00000 83 -9.4192 2.00000 84 -9.3533 2.00000 85 -9.1046 2.00000 86 -9.0843 2.00000 87 -8.6658 2.00000 88 -8.5796 2.00000 89 -8.5479 2.00000 90 -8.5454 2.00000 91 -8.3969 2.00000 92 -8.3831 2.00000 93 -8.2136 2.00000 94 -8.2120 2.00000 95 -8.1827 2.00000 96 -8.0946 2.00000 97 -8.0828 2.00000 98 -8.0458 2.00000 99 -8.0185 2.00000 100 -7.9802 2.00000 101 -7.8920 2.00000 102 -7.8887 2.00000 103 -7.7593 2.00000 104 -7.7536 2.00000 105 -7.6900 2.00000 106 -7.6437 2.00000 107 -7.6033 2.00000 108 -7.5813 2.00000 109 -7.5652 2.00000 110 -7.5161 2.00000 111 -7.4869 2.00000 112 -7.4507 2.00000 113 -7.4101 2.00000 114 -7.3147 2.00000 115 -7.1849 2.00000 116 -7.0710 2.00000 117 -6.9084 2.00000 118 -6.8066 2.00000 119 -6.7725 2.00000 120 -6.7166 2.00000 121 -6.6971 2.00000 122 -6.6605 2.00000 123 -6.4643 2.00000 124 -6.3565 2.00000 125 -6.2322 2.00000 126 -6.2091 2.00000 127 -6.1456 2.00000 128 -6.1137 2.00000 129 -5.9282 2.00000 130 -5.9236 2.00000 131 -5.8847 2.00000 132 -5.8602 2.00000 133 -5.6366 2.00000 134 -5.5234 2.00000 135 -5.2730 2.00000 136 -5.2680 2.00000 137 -4.9626 2.00000 138 -4.9442 2.00000 139 -4.8357 2.00000 140 -4.8314 2.00000 141 -4.5480 2.00000 142 -4.5222 2.00000 143 -4.3867 2.00000 144 -4.3853 2.00000 145 -4.2995 2.00000 146 -4.2546 2.00000 147 -3.9855 2.00000 148 -3.9703 2.00000 149 -3.8863 2.00000 150 -3.8636 2.00000 151 -3.8216 2.00000 152 -3.8008 2.00000 153 -3.4560 2.00000 154 -3.4336 2.00000 155 -2.5492 2.00000 156 -2.4870 2.00000 157 -2.2401 2.00000 158 -2.2136 2.00000 159 -2.0409 1.91031 160 -2.0270 1.80752 161 -1.3237 0.00000 162 -1.2941 0.00000 163 -0.2918 0.00000 164 -0.1621 0.00000 165 0.6849 0.00000 166 0.7610 0.00000 167 1.2204 0.00000 168 1.3967 0.00000 169 1.6376 0.00000 170 1.7069 0.00000 171 1.8885 0.00000 172 1.8950 0.00000 173 2.4149 0.00000 174 2.4621 0.00000 175 2.5571 0.00000 176 2.5738 0.00000 177 2.7530 0.00000 178 2.7835 0.00000 179 2.8815 0.00000 180 2.8906 0.00000 181 3.0383 0.00000 182 3.1132 0.00000 183 3.2479 0.00000 184 3.2566 0.00000 185 3.3221 0.00000 186 3.4037 0.00000 187 3.5371 0.00000 188 3.5581 0.00000 189 3.6127 0.00000 190 3.7433 0.00000 191 3.8568 0.00000 192 3.9127 0.00000 193 3.9760 0.00000 194 4.0399 0.00000 195 4.1455 0.00000 196 4.1890 0.00000 197 4.2799 0.00000 198 4.3023 0.00000 199 4.4885 0.00000 200 4.5766 0.00000 201 4.6057 0.00000 202 4.6782 0.00000 203 4.7746 0.00000 204 4.8542 0.00000 205 4.9057 0.00000 206 4.9793 0.00000 207 4.9811 0.00000 208 5.0754 0.00000 209 5.0835 0.00000 210 5.1229 0.00000 211 5.2507 0.00000 212 5.2716 0.00000 213 5.3922 0.00000 214 5.3993 0.00000 215 5.4405 0.00000 216 5.5706 0.00000 217 5.6232 0.00000 218 5.6362 0.00000 219 5.6768 0.00000 220 5.7131 0.00000 221 5.7504 0.00000 222 5.8141 0.00000 223 5.9142 0.00000 224 5.9833 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.007 -0.004 9.683 30.959 0.002 0.012 -0.007 0.004 0.025 -0.014 0.000 0.002 6.916 0.001 -0.001 10.350 0.002 -0.001 0.002 0.012 0.001 6.917 0.001 0.002 10.351 0.002 -0.002 -0.007 -0.001 0.001 6.916 -0.001 0.002 10.349 0.001 0.004 10.350 0.002 -0.001 14.568 0.003 -0.002 0.007 0.025 0.002 10.351 0.002 0.003 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.002 -0.005 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.008 0.001 0.000 0.009 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.011 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 -0.008 -0.042 0.022 0.001 0.005 -0.004 0.009 0.005 -0.008 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.096 0.001 0.005 -0.010 -0.000 -0.001 0.003 0.001 0.003 -0.002 -0.007 -0.042 0.001 0.001 0.099 -0.007 -0.000 -0.011 0.001 -0.002 0.002 -0.000 0.017 -0.011 0.022 -0.001 0.005 -0.007 0.114 -0.001 0.001 -0.012 -0.009 -0.001 0.009 -0.020 -0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.003 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.003 -0.000 0.009 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.009 -0.012 0.001 -0.002 0.017 -0.020 0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.005 0.016 -0.001 -0.007 -0.011 -0.000 0.001 0.001 -0.000 0.013 0.011 0.009 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289694 Edisp (eV): -5.12829 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77985.28490 77939.09170-84502.09366 -136.75382 642.88642 66.87168 Hartree 82713.01341 82956.49943-76984.53186 -92.85843 313.80219 90.98559 E(xc) -1468.96266 -1470.56444 -1472.26502 -0.50547 1.69930 -0.18476 Local ************************157159.44049 227.36971 -875.34749 -176.08156 n-local -844.12091 -840.95536 -849.68642 0.02827 2.96695 0.56488 augment 203.93702 214.09207 217.41476 0.04257 -5.44753 1.30937 Kinetic 6023.79302 6159.01795 6220.40115 1.67295 -79.47841 17.82484 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.56304 -6.70497 -5.87192 0.01889 0.18826 0.00416 ------------------------------------------------------------------------------------- Total 1.88917 -1.59351 -4.45382 -0.98533 1.26968 1.29421 in kB 1.63074 -1.37552 -3.84455 -0.85054 1.09599 1.11717 external pressure = -1.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.674E+01 -.340E+01 0.143E+03 -.595E+01 0.314E+01 -.144E+03 -.793E+00 0.268E+00 0.144E+01 -.165E-03 0.142E-02 -.234E-02 0.674E+01 -.340E+01 0.143E+03 -.595E+01 0.314E+01 -.144E+03 -.793E+00 0.268E+00 0.144E+01 0.280E-03 -.131E-02 -.283E-02 0.152E+01 0.296E+00 -.277E+03 -.207E+01 -.248E+00 0.276E+03 0.576E+00 -.172E+00 0.171E+01 0.203E-04 0.139E-03 -.166E-02 0.152E+01 0.296E+00 -.277E+03 -.207E+01 -.248E+00 0.276E+03 0.576E+00 -.172E+00 0.171E+01 0.240E-04 0.915E-04 -.168E-02 0.170E+01 -.190E+02 -.293E+03 -.185E+01 0.209E+02 0.288E+03 0.246E+00 -.215E+01 0.519E+01 -.309E-03 0.171E-03 -.648E-02 0.687E+01 0.156E+02 0.991E+03 -.819E+01 -.174E+02 -.997E+03 0.121E+01 0.134E+01 0.576E+01 -.469E-03 -.189E-02 -.132E-01 0.170E+01 -.190E+02 -.293E+03 -.185E+01 0.209E+02 0.288E+03 0.246E+00 -.215E+01 0.519E+01 -.393E-03 -.209E-03 -.702E-02 0.687E+01 0.156E+02 0.991E+03 -.819E+01 -.174E+02 -.997E+03 0.121E+01 0.134E+01 0.576E+01 -.218E-03 -.127E-02 0.456E-02 -.190E+03 0.105E+03 -.243E+03 0.225E+03 -.126E+03 0.238E+03 -.353E+02 0.204E+02 0.476E+01 -.535E-03 -.490E-04 -.751E-02 0.207E+03 -.169E+03 0.109E+04 -.238E+03 0.200E+03 -.110E+04 0.306E+02 -.311E+02 0.130E+02 -.329E-02 0.650E-02 -.716E-03 -.190E+03 0.105E+03 -.243E+03 0.225E+03 -.126E+03 0.238E+03 -.353E+02 0.204E+02 0.476E+01 -.602E-03 -.199E-04 -.686E-02 0.207E+03 -.169E+03 0.109E+04 -.238E+03 0.200E+03 -.110E+04 0.306E+02 -.311E+02 0.130E+02 0.627E-02 -.103E-01 -.253E-02 -.422E+01 -.918E+02 -.819E+03 0.428E+01 0.105E+03 0.853E+03 -.140E+00 -.127E+02 -.347E+02 0.428E-04 0.284E-04 -.735E-02 0.584E+01 0.210E+03 0.127E+04 -.697E+01 -.246E+03 -.131E+04 0.117E+01 0.366E+02 0.386E+02 0.200E-03 0.113E-01 0.791E-02 -.422E+01 -.918E+02 -.819E+03 0.428E+01 0.105E+03 0.853E+03 -.140E+00 -.127E+02 -.347E+02 0.145E-04 -.197E-03 -.746E-02 0.584E+01 0.210E+03 0.127E+04 -.697E+01 -.246E+03 -.131E+04 0.117E+01 0.366E+02 0.386E+02 -.730E-04 -.515E-02 0.545E-03 -.401E+01 -.181E+03 0.116E+03 0.432E+01 0.214E+03 -.154E+03 -.247E+00 -.332E+02 0.375E+02 0.858E-04 0.508E-03 -.815E-02 0.584E+02 0.124E+03 0.516E+03 -.649E+02 -.140E+03 -.486E+03 0.638E+01 0.154E+02 -.294E+02 0.761E-03 0.564E-02 -.175E-01 -.401E+01 -.181E+03 0.116E+03 0.432E+01 0.214E+03 -.154E+03 -.247E+00 -.332E+02 0.375E+02 -.145E-03 -.801E-03 -.852E-02 0.584E+02 0.124E+03 0.516E+03 -.649E+02 -.140E+03 -.486E+03 0.638E+01 0.154E+02 -.294E+02 -.185E-02 -.473E-02 0.479E-04 0.178E+03 0.124E+03 -.226E+03 -.210E+03 -.150E+03 0.218E+03 0.320E+02 0.256E+02 0.756E+01 0.807E-04 -.656E-04 -.684E-02 -.256E+03 -.853E+02 0.102E+04 0.294E+03 0.103E+03 -.102E+04 -.371E+02 -.172E+02 0.503E+01 -.725E-02 -.581E-02 -.463E-02 0.178E+03 0.124E+03 -.226E+03 -.210E+03 -.150E+03 0.218E+03 0.320E+02 0.256E+02 0.756E+01 -.678E-04 -.626E-04 -.767E-02 -.256E+03 -.853E+02 0.102E+04 0.294E+03 0.103E+03 -.102E+04 -.371E+02 -.172E+02 0.503E+01 0.474E-02 0.361E-02 0.780E-04 -.208E+02 -.243E+02 0.227E+03 0.377E+01 0.255E+02 -.262E+03 0.171E+02 -.115E+01 0.354E+02 0.271E-03 0.211E-02 -.905E-02 0.342E+02 0.339E+02 0.562E+03 -.297E+02 -.448E+02 -.534E+03 -.474E+01 0.111E+02 -.280E+02 -.414E-02 0.631E-02 -.550E-02 -.208E+02 -.243E+02 0.227E+03 0.377E+01 0.255E+02 -.262E+03 0.171E+02 -.115E+01 0.354E+02 -.642E-03 -.789E-03 -.765E-02 0.342E+02 0.339E+02 0.562E+03 -.297E+02 -.448E+02 -.534E+03 -.474E+01 0.111E+02 -.280E+02 0.319E-02 -.691E-02 -.877E-02 -.292E+02 0.471E+02 0.673E+02 0.661E+02 -.685E+02 -.639E+02 -.368E+02 0.216E+02 -.348E+01 0.692E-03 0.169E-03 -.726E-02 0.436E+02 -.670E+02 0.785E+03 -.713E+02 0.791E+02 -.780E+03 0.279E+02 -.121E+02 -.537E+01 -.244E-02 -.910E-02 -.496E-02 -.292E+02 0.471E+02 0.673E+02 0.661E+02 -.685E+02 -.639E+02 -.368E+02 0.216E+02 -.348E+01 0.181E-04 0.266E-02 -.743E-02 0.435E+02 -.670E+02 0.785E+03 -.713E+02 0.791E+02 -.780E+03 0.279E+02 -.121E+02 -.537E+01 0.360E-02 0.996E-02 -.544E-02 0.445E+02 -.129E+02 0.203E+03 -.641E+02 0.284E+02 -.174E+03 0.197E+02 -.153E+02 -.281E+02 0.128E-02 0.202E-02 -.451E-02 -.425E+02 -.544E+01 0.501E+03 0.270E+02 -.106E+02 -.476E+03 0.156E+02 0.160E+02 -.249E+02 -.155E-02 0.117E-02 -.111E-01 0.445E+02 -.129E+02 0.203E+03 -.641E+02 0.284E+02 -.174E+03 0.197E+02 -.153E+02 -.281E+02 0.957E-03 -.259E-03 -.124E-01 -.425E+02 -.544E+01 0.501E+03 0.270E+02 -.106E+02 -.476E+03 0.156E+02 0.160E+02 -.249E+02 0.324E-02 -.829E-03 -.348E-02 0.139E+01 0.125E+01 -.754E+03 -.140E+02 0.161E+01 0.782E+03 0.125E+02 -.283E+01 -.277E+02 -.107E-02 0.245E-03 -.728E-02 -.227E+02 -.742E+00 -.109E+04 0.863E+01 0.317E+02 0.111E+04 0.139E+02 -.310E+02 -.245E+02 -.559E-03 -.785E-03 -.122E-02 0.139E+01 0.125E+01 -.754E+03 -.140E+02 0.161E+01 0.782E+03 0.125E+02 -.283E+01 -.277E+02 -.110E-02 0.706E-04 -.720E-02 -.227E+02 -.742E+00 -.109E+04 0.863E+01 0.317E+02 0.111E+04 0.139E+02 -.310E+02 -.245E+02 -.567E-03 -.826E-03 -.129E-02 0.120E+02 -.130E+02 -.775E+03 0.170E+01 0.172E+02 0.803E+03 -.137E+02 -.425E+01 -.281E+02 -.345E-03 0.208E-03 -.608E-02 -.234E+02 0.514E+01 -.103E+04 0.584E+02 0.691E+01 0.103E+04 -.350E+02 -.121E+02 -.196E+01 0.763E-03 -.592E-03 -.463E-02 0.120E+02 -.130E+02 -.775E+03 0.170E+01 0.172E+02 0.803E+03 -.137E+02 -.425E+01 -.281E+02 -.379E-03 0.391E-03 -.619E-02 -.234E+02 0.514E+01 -.103E+04 0.584E+02 0.691E+01 0.103E+04 -.350E+02 -.121E+02 -.196E+01 0.753E-03 -.565E-03 -.455E-02 0.189E+02 -.567E+02 -.107E+04 -.200E+02 0.751E+02 0.103E+04 0.115E+01 -.182E+02 0.377E+02 0.321E-03 0.129E-02 -.190E-03 -.461E+00 0.846E+01 -.467E+03 0.240E+01 -.295E+01 0.495E+03 -.184E+01 -.559E+01 -.284E+02 0.687E-03 -.309E-03 -.765E-02 0.189E+02 -.567E+02 -.107E+04 -.200E+02 0.751E+02 0.103E+04 0.115E+01 -.182E+02 0.377E+02 0.322E-03 0.132E-02 -.205E-03 -.461E+00 0.846E+01 -.467E+03 0.240E+01 -.295E+01 0.495E+03 -.184E+01 -.559E+01 -.284E+02 0.660E-03 -.840E-04 -.722E-02 0.203E+01 -.422E+02 -.354E+02 -.354E+01 0.473E+02 0.416E+02 0.150E+01 -.520E+01 -.622E+01 -.237E-04 0.647E-04 -.153E-02 0.425E+01 0.183E+02 0.173E+03 -.229E+01 -.214E+02 -.178E+03 -.191E+01 0.310E+01 0.517E+01 -.115E-02 0.145E-02 -.793E-04 0.203E+01 -.422E+02 -.354E+02 -.354E+01 0.473E+02 0.416E+02 0.150E+01 -.520E+01 -.622E+01 -.925E-04 -.130E-03 -.128E-02 0.424E+01 0.183E+02 0.173E+03 -.229E+01 -.214E+02 -.178E+03 -.191E+01 0.310E+01 0.517E+01 0.147E-02 -.171E-02 -.181E-02 -.582E+02 0.309E+02 0.139E+02 0.648E+02 -.357E+02 -.118E+02 -.655E+01 0.478E+01 -.199E+01 0.691E-04 0.210E-03 -.145E-02 0.339E+02 -.231E+02 0.126E+03 -.383E+02 0.278E+02 -.127E+03 0.442E+01 -.491E+01 0.188E+01 -.515E-03 0.143E-02 -.172E-02 -.582E+02 0.309E+02 0.139E+02 0.648E+02 -.357E+02 -.118E+02 -.655E+01 0.478E+01 -.199E+01 -.989E-04 -.280E-03 -.130E-02 0.338E+02 -.231E+02 0.126E+03 -.383E+02 0.278E+02 -.127E+03 0.442E+01 -.491E+01 0.188E+01 0.412E-03 -.132E-02 -.475E-03 0.643E+02 0.267E+02 0.461E+02 -.718E+02 -.299E+02 -.485E+02 0.744E+01 0.313E+01 0.238E+01 -.843E-04 -.248E-03 -.136E-02 -.404E+02 -.244E+02 0.122E+03 0.469E+02 0.281E+02 -.121E+03 -.649E+01 -.366E+01 -.369E+00 -.812E-03 -.134E-02 -.303E-03 0.643E+02 0.267E+02 0.461E+02 -.718E+02 -.299E+02 -.485E+02 0.744E+01 0.313E+01 0.238E+01 -.212E-03 0.239E-03 -.139E-02 -.404E+02 -.244E+02 0.122E+03 0.469E+02 0.281E+02 -.121E+03 -.649E+01 -.366E+01 -.369E+00 0.962E-03 0.144E-02 -.163E-02 0.176E+02 -.581E+02 -.971E+01 -.190E+02 0.656E+02 0.122E+02 0.132E+01 -.765E+01 -.247E+01 0.927E-04 -.295E-04 -.115E-02 -.160E+02 0.274E+02 0.181E+03 0.171E+02 -.334E+02 -.185E+03 -.105E+01 0.612E+01 0.385E+01 -.757E-03 -.257E-02 -.851E-03 0.176E+02 -.581E+02 -.971E+01 -.190E+02 0.656E+02 0.122E+02 0.132E+01 -.765E+01 -.247E+01 0.236E-05 0.230E-03 -.137E-02 -.160E+02 0.274E+02 0.181E+03 0.171E+02 -.334E+02 -.185E+03 -.105E+01 0.612E+01 0.385E+01 0.745E-03 0.208E-02 -.449E-03 -.670E+02 -.478E+01 0.640E+02 0.744E+02 0.437E+01 -.657E+02 -.757E+01 0.238E+00 0.185E+01 0.300E-03 0.269E-03 -.687E-03 -.161E+01 -.247E+01 0.166E+03 -.148E+01 0.310E+01 -.172E+03 0.299E+01 -.554E+00 0.546E+01 -.127E-02 0.250E-03 -.231E-02 -.670E+02 -.478E+01 0.640E+02 0.744E+02 0.437E+01 -.657E+02 -.757E+01 0.238E+00 0.185E+01 -.792E-04 -.169E-03 -.208E-02 -.161E+01 -.247E+01 0.166E+03 -.148E+01 0.310E+01 -.172E+03 0.299E+01 -.554E+00 0.546E+01 0.915E-03 -.146E-03 0.942E-04 0.304E+02 0.380E+02 0.830E+02 -.329E+02 -.428E+02 -.871E+02 0.257E+01 0.470E+01 0.407E+01 -.412E-04 -.984E-04 -.489E-03 -.607E+02 -.406E+02 0.991E+02 0.675E+02 0.449E+02 -.998E+02 -.678E+01 -.433E+01 0.633E+00 -.132E-03 -.186E-03 -.161E-02 0.304E+02 0.380E+02 0.830E+02 -.329E+02 -.428E+02 -.871E+02 0.257E+01 0.470E+01 0.407E+01 0.780E-04 -.300E-04 -.256E-02 -.607E+02 -.406E+02 0.991E+02 0.675E+02 0.449E+02 -.998E+02 -.678E+01 -.433E+01 0.633E+00 -.394E-05 0.110E-03 -.714E-03 0.826E+01 -.154E+02 -.474E+02 -.962E+01 0.194E+02 0.421E+02 0.150E+01 -.387E+01 0.524E+01 -.802E-04 -.512E-04 -.110E-02 0.235E+02 0.785E+02 -.177E+03 -.259E+02 -.861E+02 0.177E+03 0.250E+01 0.776E+01 -.567E-02 -.300E-05 -.241E-03 -.257E-03 0.826E+01 -.154E+02 -.474E+02 -.962E+01 0.194E+02 0.421E+02 0.150E+01 -.387E+01 0.524E+01 -.852E-04 -.880E-04 -.106E-02 0.235E+02 0.785E+02 -.177E+03 -.259E+02 -.861E+02 0.177E+03 0.250E+01 0.776E+01 -.567E-02 -.388E-05 -.240E-03 -.269E-03 -.423E+02 0.192E+02 -.950E+02 0.478E+02 -.233E+02 0.931E+02 -.542E+01 0.410E+01 0.185E+01 0.940E-05 -.216E-04 -.112E-02 -.609E+02 0.892E+00 -.129E+03 0.676E+02 -.604E+00 0.124E+03 -.649E+01 -.307E+00 0.485E+01 0.154E-03 -.807E-04 -.821E-03 -.423E+02 0.192E+02 -.950E+02 0.478E+02 -.233E+02 0.931E+02 -.542E+01 0.410E+01 0.185E+01 0.186E-05 -.607E-04 -.112E-02 -.609E+02 0.892E+00 -.129E+03 0.676E+02 -.604E+00 0.124E+03 -.649E+01 -.307E+00 0.485E+01 0.151E-03 -.888E-04 -.835E-03 0.454E+02 0.179E+02 -.107E+03 -.513E+02 -.219E+02 0.105E+03 0.591E+01 0.396E+01 0.143E+01 -.128E-05 0.301E-04 -.110E-02 0.682E+02 -.175E+02 -.222E+03 -.751E+02 0.191E+02 0.227E+03 0.690E+01 -.160E+01 -.436E+01 -.217E-03 0.238E-04 -.860E-04 0.454E+02 0.179E+02 -.107E+03 -.513E+02 -.219E+02 0.105E+03 0.591E+01 0.396E+01 0.143E+01 -.627E-05 0.677E-04 -.111E-02 0.682E+02 -.175E+02 -.222E+03 -.751E+02 0.191E+02 0.227E+03 0.690E+01 -.160E+01 -.436E+01 -.219E-03 0.272E-04 -.774E-04 -.177E+01 -.205E+02 -.505E+02 0.290E+01 0.247E+02 0.453E+02 -.119E+01 -.414E+01 0.540E+01 0.291E-04 0.235E-04 -.110E-02 0.484E+01 0.446E+02 -.123E+03 -.638E+01 -.501E+02 0.119E+03 0.155E+01 0.557E+01 0.418E+01 -.850E-05 -.914E-04 -.902E-03 -.177E+01 -.205E+02 -.505E+02 0.290E+01 0.247E+02 0.453E+02 -.119E+01 -.414E+01 0.540E+01 0.195E-04 0.635E-04 -.115E-02 0.484E+01 0.446E+02 -.123E+03 -.638E+01 -.501E+02 0.119E+03 0.155E+01 0.557E+01 0.418E+01 -.116E-04 -.954E-04 -.883E-03 0.678E+02 0.468E+01 -.234E+03 -.743E+02 -.539E+01 0.239E+03 0.644E+01 0.763E+00 -.521E+01 -.212E-03 0.918E-04 0.773E-03 0.400E+02 0.465E+01 -.108E+02 -.467E+02 -.537E+01 0.616E+01 0.665E+01 0.657E+00 0.448E+01 0.430E-04 0.494E-05 -.122E-02 0.678E+02 0.468E+01 -.234E+03 -.743E+02 -.539E+01 0.239E+03 0.644E+01 0.763E+00 -.521E+01 -.213E-03 0.944E-04 0.772E-03 0.400E+02 0.465E+01 -.108E+02 -.467E+02 -.537E+01 0.616E+01 0.665E+01 0.657E+00 0.448E+01 0.251E-04 0.528E-04 -.112E-02 -.677E+02 0.145E+02 -.227E+03 0.746E+02 -.168E+02 0.231E+03 -.690E+01 0.228E+01 -.398E+01 0.228E-03 -.109E-04 0.653E-03 -.312E+02 0.145E+02 -.155E+02 0.372E+02 -.164E+02 0.114E+02 -.609E+01 0.194E+01 0.405E+01 0.524E-04 0.103E-04 -.108E-02 -.677E+02 0.145E+02 -.227E+03 0.746E+02 -.168E+02 0.231E+03 -.690E+01 0.228E+01 -.398E+01 0.228E-03 -.141E-04 0.654E-03 -.312E+02 0.145E+02 -.155E+02 0.372E+02 -.164E+02 0.114E+02 -.609E+01 0.194E+01 0.405E+01 0.479E-04 -.285E-04 -.119E-02 ----------------------------------------------------------------------------------------------- -.192E+02 0.763E+02 0.777E+02 -.284E-13 0.320E-12 0.366E-11 0.192E+02 -.763E+02 -.774E+02 0.822E-03 0.329E-02 -.292E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10675 -0.11519 15.14213 0.009762 0.007363 -0.012256 3.49849 4.83510 15.14213 0.009762 0.007363 -0.012256 6.76616 9.16107 21.15827 0.031056 -0.138241 0.160275 3.16092 4.21077 21.15827 0.031056 -0.138241 0.160275 3.15515 8.05782 18.79137 0.115753 -0.248441 -0.060502 3.87552 1.76009 12.53336 -0.115617 -0.431128 -0.178232 6.76039 3.10752 18.79137 0.115753 -0.248441 -0.060502 0.27028 6.71038 12.53336 -0.115617 -0.431128 -0.178232 0.81194 2.29063 18.75216 -0.140943 0.036851 0.065393 6.45147 7.76038 12.37437 0.004727 -0.078663 -0.050572 4.41717 7.24093 18.75216 -0.140943 0.036851 0.065393 2.84624 2.81008 12.37437 0.004727 -0.078663 -0.050572 3.08999 8.72280 20.17927 -0.079702 -0.084467 -0.204524 3.84368 0.74374 11.49791 0.028968 0.241528 0.276692 6.69523 3.77251 20.17927 -0.079702 -0.084467 -0.204524 0.23845 5.69404 11.49791 0.028968 0.241528 0.276692 3.14981 9.03802 17.72973 0.049351 0.273782 0.108651 3.63495 1.07927 13.92740 -0.061979 -0.016584 -0.114855 6.75504 4.08773 17.72973 0.049351 0.273782 0.108651 0.02971 6.02956 13.92740 -0.061979 -0.016584 -0.114855 1.99188 7.11888 18.69990 0.046936 0.135711 -0.025818 5.22851 2.41390 12.65631 0.131210 0.017285 -0.034050 5.59711 2.16858 18.69990 0.046936 0.135711 -0.025818 1.62328 7.36420 12.65631 0.131210 0.017285 -0.034050 1.36104 0.77347 16.36575 0.052984 0.107307 -0.011274 5.38054 8.98409 14.33170 -0.177316 0.228803 -0.034429 4.96628 5.72377 16.36575 0.052984 0.107307 -0.011274 1.77531 4.03380 14.33170 -0.177316 0.228803 -0.034429 2.27543 4.87676 16.98723 0.101172 0.183761 -0.068329 4.82072 4.82056 13.65904 0.132943 -0.024844 0.048303 5.88066 -0.07353 16.98723 0.101172 0.183761 -0.068329 1.21549 9.77085 13.65904 0.132943 -0.024844 0.048303 0.59222 7.84792 15.74721 0.066991 0.125539 0.053295 6.67782 1.94226 14.71864 0.047160 -0.014829 0.086071 4.19745 2.89762 15.74721 0.066991 0.125539 0.053295 3.07259 6.89255 14.71864 0.047160 -0.014829 0.086071 1.12588 0.51453 20.58490 -0.213545 0.009367 0.089688 1.17291 8.05681 22.32253 -0.159358 -0.087395 -0.292234 4.73112 5.46483 20.58490 -0.213545 0.009367 0.089688 4.77814 3.10652 22.32253 -0.159358 -0.087395 -0.292234 1.59106 5.36832 20.57519 0.020898 -0.115403 0.091854 1.96573 2.65789 22.00241 -0.030086 -0.011956 -0.012905 5.19629 0.41802 20.57519 0.020898 -0.115403 0.091854 5.57096 7.60818 22.00241 -0.030086 -0.011956 -0.012905 3.13232 5.24655 23.01826 0.084272 0.130666 0.105616 3.27668 3.09979 19.52434 0.099839 -0.070541 -0.036000 6.73756 0.29625 23.01826 0.084272 0.130666 0.105616 6.88192 8.05009 19.52434 0.099839 -0.070541 -0.036000 1.19609 1.37479 17.11655 -0.033564 -0.020471 0.002419 5.69870 8.48978 13.48911 0.055194 -0.000246 0.021880 4.80133 6.32509 17.11655 -0.033564 -0.020471 0.002419 2.09347 3.53949 13.48911 0.055194 -0.000246 0.021880 2.12535 0.22388 16.62000 -0.025360 -0.054725 0.071239 4.73612 9.71359 14.04198 0.025569 -0.211977 0.124014 5.73058 5.17417 16.62000 -0.025360 -0.054725 0.071239 1.13089 4.76330 14.04198 0.025569 -0.211977 0.124014 1.40398 4.53581 16.71618 -0.109558 -0.101469 -0.074112 5.69519 5.29659 13.70887 -0.026449 0.009173 0.035107 5.00921 9.48611 16.71618 -0.109558 -0.101469 -0.074112 2.08996 0.34630 13.70887 -0.026449 0.009173 0.035107 2.09601 5.79603 17.27937 -0.022478 -0.060466 0.006157 4.98006 3.97564 13.14687 0.009790 0.097212 -0.103657 5.70125 0.84573 17.27937 -0.022478 -0.060466 0.006157 1.37482 8.92593 13.14687 0.009790 0.097212 -0.103657 1.55264 7.81583 15.50347 -0.167675 -0.138109 0.062623 6.18634 2.04861 13.81875 -0.110804 0.059219 0.032687 5.15787 2.86554 15.50347 -0.167675 -0.138109 0.062623 2.58111 6.99890 13.81875 -0.110804 0.059219 0.032687 0.22399 7.13900 15.11475 0.044446 -0.015837 -0.066047 0.29278 2.47082 14.63015 -0.028417 -0.014322 -0.054107 3.82922 2.18870 15.11475 0.044446 -0.015837 -0.066047 3.89801 7.42112 14.63015 -0.028417 -0.014322 -0.054107 0.90651 1.10138 19.78379 0.111282 0.111296 -0.091159 0.88630 7.11802 22.31231 0.074591 0.164508 -0.076333 4.51174 6.05168 19.78379 0.111282 0.111296 -0.091159 4.49154 2.16772 22.31231 0.074591 0.164508 -0.076333 1.89658 9.82849 20.30872 0.128622 -0.037188 0.013105 1.95761 8.07384 21.73026 0.187652 -0.000794 -0.203829 5.50182 4.87819 20.30872 0.128622 -0.037188 0.013105 5.56285 3.12354 21.73026 0.187652 -0.000794 -0.203829 0.77835 4.82266 20.36010 0.036342 0.001367 0.059206 1.15197 2.83876 22.50451 -0.011331 0.023202 0.004198 4.38359 -0.12763 20.36010 0.036342 0.001367 0.059206 4.75720 7.78906 22.50451 -0.011331 0.023202 0.004198 1.75833 5.96925 19.77949 -0.047204 0.062482 0.188959 1.72305 1.87368 21.41683 0.040481 0.044533 0.125281 5.36356 1.01895 19.77949 -0.047204 0.062482 0.188959 5.32828 6.82397 21.41683 0.040481 0.044533 0.125281 2.39070 5.14358 23.64165 -0.060389 0.034749 0.047409 2.46836 3.01574 18.96949 -0.058049 -0.045280 -0.122768 5.99594 0.19328 23.64165 -0.060389 0.034749 0.047409 6.07359 7.96604 18.96949 -0.058049 -0.045280 -0.122768 0.32627 0.02205 23.51061 -0.002201 -0.078677 0.018450 0.46961 7.79545 18.98728 -0.055971 -0.003654 0.029421 3.93150 4.97235 23.51061 -0.002201 -0.078677 0.018450 4.07485 2.84515 18.98728 -0.055971 -0.003654 0.029421 ----------------------------------------------------------------------------------- total drift: -0.000584 0.001317 0.001770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8103993505 eV energy without entropy= -503.7890981774 energy(sigma->0) = -503.79974876 d Force = 0.1077151E-01[-0.431E-04, 0.216E-01] d Energy = 0.1077236E-01-0.855E-06 d Force =-0.1326773E+02[-0.131E+02,-0.134E+02] d Ewald =-0.1326760E+02-0.135E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1077397E-01 (-0.1480156E+01) number of electron 319.9999986 magnetization augmentation part 24.2751123 magnetization free energy = -0.498692883223E+03 energy without entropy= -0.498671939787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2945126E-01 (-0.3166800E-01) number of electron 319.9999986 magnetization augmentation part 24.2588430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 0.9388 free energy = -0.498722334483E+03 energy without entropy= -0.498701358187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1669824E-02 (-0.1530769E-02) number of electron 319.9999986 magnetization augmentation part 24.2883041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 1.0672 0.6383 free energy = -0.498720664658E+03 energy without entropy= -0.498701002268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1403881E-02 (-0.2051937E-02) number of electron 319.9999986 magnetization augmentation part 24.2596515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 1.2323 0.9311 0.2550 free energy = -0.498722068539E+03 energy without entropy= -0.498702208034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3821474E-02 (-0.9323921E-02) number of electron 319.9999986 magnetization augmentation part 24.2594286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 1.8349 1.0365 0.3765 0.1506 free energy = -0.498725890013E+03 energy without entropy= -0.498707693875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6567590E-02 (-0.9735762E-03) number of electron 319.9999986 magnetization augmentation part 24.2655025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 2.3204 1.0652 1.0652 0.3930 0.1550 free energy = -0.498719322423E+03 energy without entropy= -0.498698104639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4500161E-04 (-0.2939579E-03) number of electron 319.9999986 magnetization augmentation part 24.2756205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 2.4453 1.1487 1.1487 0.6318 0.4381 0.1556 free energy = -0.498719367425E+03 energy without entropy= -0.498698420888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2192514E-03 (-0.1113059E-03) number of electron 319.9999986 magnetization augmentation part 24.2687676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 2.4836 1.1824 1.1824 0.8865 0.7183 0.4359 0.1556 free energy = -0.498719148173E+03 energy without entropy= -0.498697850332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4258742E-05 (-0.5714121E-05) number of electron 319.9999986 magnetization augmentation part 24.2687676 magnetization free energy = -0.498719143914E+03 energy without entropy= -0.498697880659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5255 2 -41.5255 3 -44.5678 4 -44.5678 5 -99.8744 6 -96.1262 7 -99.8744 8 -96.1248 9 -79.6269 10 -75.8664 11 -79.6269 12 -75.8672 13 -79.8216 14 -75.5031 15 -79.8216 16 -75.5020 17 -79.1690 18 -76.2060 19 -79.1690 20 -76.2058 21 -79.6249 22 -76.0625 23 -79.6249 24 -76.0618 25 -78.4732 26 -77.0259 27 -78.4732 28 -77.0260 29 -78.7171 30 -76.5504 31 -78.7170 32 -76.5504 33 -77.3547 34 -77.4981 35 -77.3546 36 -77.4981 37 -80.5358 38 -81.0704 39 -80.5358 40 -81.0704 41 -80.1259 42 -80.9110 43 -80.1259 44 -80.9110 45 -81.7675 46 -79.9305 47 -81.7675 48 -79.9305 49 -42.3835 50 -39.6797 51 -42.3835 52 -39.6795 53 -42.2530 54 -40.0955 55 -42.2531 56 -40.0955 57 -42.4467 58 -39.8946 59 -42.4467 60 -39.8947 61 -42.4486 62 -39.7232 63 -42.4486 64 -39.7232 65 -41.0968 66 -39.9462 67 -41.0968 68 -39.9463 69 -40.1843 70 -41.1865 71 -40.1841 72 -41.1867 73 -43.3439 74 -44.7721 75 -43.3439 76 -44.7721 77 -43.6152 78 -44.4613 79 -43.6152 80 -44.4613 81 -43.4376 82 -44.9871 83 -43.4376 84 -44.9871 85 -43.1537 86 -43.8488 87 -43.1537 88 -43.8488 89 -45.5848 90 -43.3288 91 -45.5848 92 -43.3288 93 -45.3930 94 -43.1552 95 -45.3930 96 -43.1552 E-fermi : -1.9852 XC(G=0): -4.3457 alpha+bet : -3.1374 Fermi energy: -1.9851992516 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2868 2.00000 2 -28.2695 2.00000 3 -26.4507 2.00000 4 -26.4387 2.00000 5 -25.7462 2.00000 6 -25.7144 2.00000 7 -25.6250 2.00000 8 -25.5713 2.00000 9 -25.1253 2.00000 10 -25.0359 2.00000 11 -24.8299 2.00000 12 -24.7924 2.00000 13 -24.5631 2.00000 14 -24.5409 2.00000 15 -24.5282 2.00000 16 -24.5098 2.00000 17 -24.1357 2.00000 18 -24.1092 2.00000 19 -24.0721 2.00000 20 -24.0614 2.00000 21 -24.0097 2.00000 22 -23.8703 2.00000 23 -23.4445 2.00000 24 -23.4159 2.00000 25 -23.2043 2.00000 26 -23.1911 2.00000 27 -22.1841 2.00000 28 -22.1616 2.00000 29 -21.8823 2.00000 30 -21.8727 2.00000 31 -21.5999 2.00000 32 -21.5084 2.00000 33 -21.2662 2.00000 34 -21.1746 2.00000 35 -20.4418 2.00000 36 -20.4200 2.00000 37 -20.3808 2.00000 38 -20.3433 2.00000 39 -20.2013 2.00000 40 -20.1001 2.00000 41 -14.6653 2.00000 42 -14.2604 2.00000 43 -14.2335 2.00000 44 -14.1889 2.00000 45 -13.7022 2.00000 46 -13.4900 2.00000 47 -13.4320 2.00000 48 -13.2769 2.00000 49 -13.2392 2.00000 50 -13.0439 2.00000 51 -13.0243 2.00000 52 -12.7626 2.00000 53 -12.5889 2.00000 54 -12.4281 2.00000 55 -11.8599 2.00000 56 -11.7387 2.00000 57 -11.6780 2.00000 58 -11.4816 2.00000 59 -11.4000 2.00000 60 -11.3846 2.00000 61 -11.3245 2.00000 62 -11.2422 2.00000 63 -11.1246 2.00000 64 -10.9977 2.00000 65 -10.9079 2.00000 66 -10.8747 2.00000 67 -10.6508 2.00000 68 -10.6423 2.00000 69 -10.5367 2.00000 70 -10.3971 2.00000 71 -10.1728 2.00000 72 -10.1306 2.00000 73 -10.0343 2.00000 74 -10.0212 2.00000 75 -9.9290 2.00000 76 -9.9027 2.00000 77 -9.8442 2.00000 78 -9.7868 2.00000 79 -9.6097 2.00000 80 -9.6001 2.00000 81 -9.5516 2.00000 82 -9.5093 2.00000 83 -9.4088 2.00000 84 -9.3731 2.00000 85 -9.2158 2.00000 86 -8.7086 2.00000 87 -8.6851 2.00000 88 -8.6264 2.00000 89 -8.5624 2.00000 90 -8.4697 2.00000 91 -8.4686 2.00000 92 -8.3392 2.00000 93 -8.2122 2.00000 94 -8.1963 2.00000 95 -8.1861 2.00000 96 -8.1458 2.00000 97 -8.1321 2.00000 98 -8.0277 2.00000 99 -7.9277 2.00000 100 -7.8977 2.00000 101 -7.8456 2.00000 102 -7.8392 2.00000 103 -7.8249 2.00000 104 -7.7204 2.00000 105 -7.7111 2.00000 106 -7.6604 2.00000 107 -7.6524 2.00000 108 -7.6185 2.00000 109 -7.5970 2.00000 110 -7.5421 2.00000 111 -7.4383 2.00000 112 -7.3533 2.00000 113 -7.3407 2.00000 114 -7.3135 2.00000 115 -7.1226 2.00000 116 -6.9404 2.00000 117 -6.8960 2.00000 118 -6.8230 2.00000 119 -6.7421 2.00000 120 -6.7293 2.00000 121 -6.7007 2.00000 122 -6.6643 2.00000 123 -6.5346 2.00000 124 -6.4673 2.00000 125 -6.3337 2.00000 126 -6.1049 2.00000 127 -6.0802 2.00000 128 -6.0055 2.00000 129 -5.8996 2.00000 130 -5.8888 2.00000 131 -5.8585 2.00000 132 -5.8168 2.00000 133 -5.5588 2.00000 134 -5.4975 2.00000 135 -5.2863 2.00000 136 -5.2657 2.00000 137 -4.9469 2.00000 138 -4.8880 2.00000 139 -4.8666 2.00000 140 -4.6950 2.00000 141 -4.6213 2.00000 142 -4.4304 2.00000 143 -4.4121 2.00000 144 -4.3902 2.00000 145 -4.2475 2.00000 146 -4.2376 2.00000 147 -4.0042 2.00000 148 -3.9408 2.00000 149 -3.8909 2.00000 150 -3.8841 2.00000 151 -3.7803 2.00000 152 -3.7800 2.00000 153 -3.4790 2.00000 154 -3.4431 2.00000 155 -2.5437 2.00000 156 -2.4550 2.00000 157 -2.2895 2.00000 158 -2.2152 2.00000 159 -2.0518 1.94051 160 -2.0269 1.76150 161 -2.0170 1.63188 162 -0.8641 0.00000 163 -0.1790 0.00000 164 -0.0341 0.00000 165 0.6610 0.00000 166 0.9274 0.00000 167 1.1620 0.00000 168 1.4396 0.00000 169 1.5471 0.00000 170 1.6589 0.00000 171 1.9003 0.00000 172 2.0063 0.00000 173 2.1967 0.00000 174 2.3459 0.00000 175 2.4630 0.00000 176 2.4887 0.00000 177 2.6730 0.00000 178 2.8132 0.00000 179 2.9034 0.00000 180 2.9254 0.00000 181 2.9957 0.00000 182 3.0322 0.00000 183 3.0964 0.00000 184 3.3012 0.00000 185 3.3282 0.00000 186 3.3668 0.00000 187 3.5690 0.00000 188 3.6681 0.00000 189 3.7686 0.00000 190 3.7874 0.00000 191 3.8637 0.00000 192 4.0289 0.00000 193 4.0781 0.00000 194 4.0856 0.00000 195 4.1008 0.00000 196 4.2100 0.00000 197 4.2529 0.00000 198 4.2915 0.00000 199 4.3628 0.00000 200 4.5047 0.00000 201 4.5444 0.00000 202 4.6667 0.00000 203 4.6898 0.00000 204 4.7763 0.00000 205 4.8256 0.00000 206 4.8603 0.00000 207 5.0697 0.00000 208 5.1275 0.00000 209 5.1446 0.00000 210 5.2697 0.00000 211 5.3113 0.00000 212 5.4056 0.00000 213 5.4315 0.00000 214 5.5518 0.00000 215 5.5692 0.00000 216 5.6012 0.00000 217 5.6374 0.00000 218 5.6729 0.00000 219 5.6740 0.00000 220 5.7305 0.00000 221 5.7518 0.00000 222 5.8225 0.00000 223 5.9014 0.00000 224 5.9034 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2803 2.00000 2 -28.2717 2.00000 3 -26.4475 2.00000 4 -26.4415 2.00000 5 -25.7393 2.00000 6 -25.7236 2.00000 7 -25.6114 2.00000 8 -25.5848 2.00000 9 -25.1016 2.00000 10 -25.0570 2.00000 11 -24.8564 2.00000 12 -24.8292 2.00000 13 -24.5789 2.00000 14 -24.5704 2.00000 15 -24.5230 2.00000 16 -24.5138 2.00000 17 -24.1242 2.00000 18 -24.1145 2.00000 19 -24.0552 2.00000 20 -24.0458 2.00000 21 -23.9300 2.00000 22 -23.8608 2.00000 23 -23.4441 2.00000 24 -23.4298 2.00000 25 -23.1974 2.00000 26 -23.1904 2.00000 27 -22.1779 2.00000 28 -22.1661 2.00000 29 -21.8980 2.00000 30 -21.8917 2.00000 31 -21.5622 2.00000 32 -21.5149 2.00000 33 -21.2406 2.00000 34 -21.1977 2.00000 35 -20.4249 2.00000 36 -20.4163 2.00000 37 -20.3918 2.00000 38 -20.3702 2.00000 39 -20.1678 2.00000 40 -20.1182 2.00000 41 -14.6406 2.00000 42 -14.4447 2.00000 43 -14.2540 2.00000 44 -14.2408 2.00000 45 -13.6492 2.00000 46 -13.5516 2.00000 47 -13.4119 2.00000 48 -13.3336 2.00000 49 -13.1691 2.00000 50 -13.0615 2.00000 51 -12.9178 2.00000 52 -12.8132 2.00000 53 -12.7077 2.00000 54 -12.3956 2.00000 55 -11.8477 2.00000 56 -11.8346 2.00000 57 -11.5024 2.00000 58 -11.4624 2.00000 59 -11.3792 2.00000 60 -11.3110 2.00000 61 -11.2057 2.00000 62 -11.1108 2.00000 63 -11.0096 2.00000 64 -10.9171 2.00000 65 -10.8678 2.00000 66 -10.8232 2.00000 67 -10.7594 2.00000 68 -10.7113 2.00000 69 -10.5786 2.00000 70 -10.5061 2.00000 71 -10.1794 2.00000 72 -10.1728 2.00000 73 -9.9924 2.00000 74 -9.9837 2.00000 75 -9.9779 2.00000 76 -9.8421 2.00000 77 -9.7652 2.00000 78 -9.7411 2.00000 79 -9.7119 2.00000 80 -9.6326 2.00000 81 -9.5102 2.00000 82 -9.4815 2.00000 83 -9.4094 2.00000 84 -9.3913 2.00000 85 -9.1553 2.00000 86 -8.8617 2.00000 87 -8.6622 2.00000 88 -8.6119 2.00000 89 -8.5810 2.00000 90 -8.5078 2.00000 91 -8.4376 2.00000 92 -8.3292 2.00000 93 -8.2689 2.00000 94 -8.1733 2.00000 95 -8.1236 2.00000 96 -8.1181 2.00000 97 -8.0970 2.00000 98 -8.0787 2.00000 99 -7.9763 2.00000 100 -7.9401 2.00000 101 -7.9034 2.00000 102 -7.8948 2.00000 103 -7.8104 2.00000 104 -7.7840 2.00000 105 -7.7506 2.00000 106 -7.6743 2.00000 107 -7.6112 2.00000 108 -7.5861 2.00000 109 -7.5434 2.00000 110 -7.4989 2.00000 111 -7.4962 2.00000 112 -7.4157 2.00000 113 -7.3588 2.00000 114 -7.3497 2.00000 115 -7.0411 2.00000 116 -6.9746 2.00000 117 -6.8640 2.00000 118 -6.8394 2.00000 119 -6.7651 2.00000 120 -6.7019 2.00000 121 -6.6982 2.00000 122 -6.6705 2.00000 123 -6.4570 2.00000 124 -6.4449 2.00000 125 -6.2532 2.00000 126 -6.1611 2.00000 127 -6.1250 2.00000 128 -6.1010 2.00000 129 -5.9073 2.00000 130 -5.8963 2.00000 131 -5.8764 2.00000 132 -5.8758 2.00000 133 -5.5815 2.00000 134 -5.5341 2.00000 135 -5.2649 2.00000 136 -5.2446 2.00000 137 -4.9648 2.00000 138 -4.9174 2.00000 139 -4.8544 2.00000 140 -4.7934 2.00000 141 -4.5442 2.00000 142 -4.4670 2.00000 143 -4.3820 2.00000 144 -4.3477 2.00000 145 -4.2762 2.00000 146 -4.2685 2.00000 147 -3.9850 2.00000 148 -3.9629 2.00000 149 -3.8787 2.00000 150 -3.8736 2.00000 151 -3.7945 2.00000 152 -3.7923 2.00000 153 -3.4636 2.00000 154 -3.4439 2.00000 155 -2.5154 2.00000 156 -2.4717 2.00000 157 -2.2657 2.00000 158 -2.2298 2.00000 159 -2.0490 1.92869 160 -2.0314 1.80888 161 -1.6614 0.00000 162 -0.8743 0.00000 163 -0.2233 0.00000 164 0.2242 0.00000 165 0.2257 0.00000 166 0.6410 0.00000 167 0.9503 0.00000 168 1.3080 0.00000 169 1.3900 0.00000 170 1.8747 0.00000 171 2.0610 0.00000 172 2.2329 0.00000 173 2.3643 0.00000 174 2.4647 0.00000 175 2.5619 0.00000 176 2.5854 0.00000 177 2.7368 0.00000 178 2.7860 0.00000 179 2.9439 0.00000 180 3.0410 0.00000 181 3.1066 0.00000 182 3.1921 0.00000 183 3.2077 0.00000 184 3.3307 0.00000 185 3.3631 0.00000 186 3.4571 0.00000 187 3.5065 0.00000 188 3.5492 0.00000 189 3.6358 0.00000 190 3.7382 0.00000 191 3.8537 0.00000 192 3.8955 0.00000 193 4.0357 0.00000 194 4.0381 0.00000 195 4.0818 0.00000 196 4.2382 0.00000 197 4.2828 0.00000 198 4.3883 0.00000 199 4.3987 0.00000 200 4.5140 0.00000 201 4.5252 0.00000 202 4.6156 0.00000 203 4.6801 0.00000 204 4.7390 0.00000 205 4.8483 0.00000 206 4.9585 0.00000 207 4.9649 0.00000 208 5.0666 0.00000 209 5.1094 0.00000 210 5.2971 0.00000 211 5.2999 0.00000 212 5.3486 0.00000 213 5.3984 0.00000 214 5.4591 0.00000 215 5.5047 0.00000 216 5.6263 0.00000 217 5.6321 0.00000 218 5.6564 0.00000 219 5.7129 0.00000 220 5.7836 0.00000 221 5.9008 0.00000 222 5.9134 0.00000 223 5.9545 0.00000 224 5.9753 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2782 2.00000 2 -28.2782 2.00000 3 -26.4447 2.00000 4 -26.4447 2.00000 5 -25.7342 2.00000 6 -25.7342 2.00000 7 -25.5948 2.00000 8 -25.5948 2.00000 9 -25.0781 2.00000 10 -25.0781 2.00000 11 -24.8139 2.00000 12 -24.8139 2.00000 13 -24.5540 2.00000 14 -24.5540 2.00000 15 -24.5194 2.00000 16 -24.5188 2.00000 17 -24.1309 2.00000 18 -24.1309 2.00000 19 -24.0740 2.00000 20 -24.0740 2.00000 21 -23.9193 2.00000 22 -23.9193 2.00000 23 -23.4315 2.00000 24 -23.4315 2.00000 25 -23.1985 2.00000 26 -23.1984 2.00000 27 -22.1738 2.00000 28 -22.1737 2.00000 29 -21.8775 2.00000 30 -21.8775 2.00000 31 -21.5525 2.00000 32 -21.5525 2.00000 33 -21.2247 2.00000 34 -21.2246 2.00000 35 -20.4285 2.00000 36 -20.4279 2.00000 37 -20.3624 2.00000 38 -20.3620 2.00000 39 -20.1499 2.00000 40 -20.1496 2.00000 41 -14.4863 2.00000 42 -14.4863 2.00000 43 -14.2474 2.00000 44 -14.2474 2.00000 45 -13.5491 2.00000 46 -13.5491 2.00000 47 -13.3427 2.00000 48 -13.3427 2.00000 49 -13.0305 2.00000 50 -13.0305 2.00000 51 -12.9146 2.00000 52 -12.9146 2.00000 53 -12.6918 2.00000 54 -12.6918 2.00000 55 -11.6529 2.00000 56 -11.6529 2.00000 57 -11.5335 2.00000 58 -11.5335 2.00000 59 -11.4597 2.00000 60 -11.4597 2.00000 61 -11.3216 2.00000 62 -11.3216 2.00000 63 -10.9467 2.00000 64 -10.9467 2.00000 65 -10.8258 2.00000 66 -10.8256 2.00000 67 -10.7492 2.00000 68 -10.7492 2.00000 69 -10.6526 2.00000 70 -10.6526 2.00000 71 -10.1409 2.00000 72 -10.1409 2.00000 73 -10.0414 2.00000 74 -10.0414 2.00000 75 -9.8574 2.00000 76 -9.8574 2.00000 77 -9.6596 2.00000 78 -9.6596 2.00000 79 -9.6159 2.00000 80 -9.6159 2.00000 81 -9.5511 2.00000 82 -9.5511 2.00000 83 -9.4649 2.00000 84 -9.4649 2.00000 85 -9.0314 2.00000 86 -9.0314 2.00000 87 -8.6113 2.00000 88 -8.6113 2.00000 89 -8.5078 2.00000 90 -8.5077 2.00000 91 -8.3264 2.00000 92 -8.3264 2.00000 93 -8.2794 2.00000 94 -8.2794 2.00000 95 -8.1301 2.00000 96 -8.1301 2.00000 97 -8.0451 2.00000 98 -8.0450 2.00000 99 -7.9674 2.00000 100 -7.9674 2.00000 101 -7.8464 2.00000 102 -7.8463 2.00000 103 -7.7452 2.00000 104 -7.7452 2.00000 105 -7.6501 2.00000 106 -7.6501 2.00000 107 -7.6242 2.00000 108 -7.6241 2.00000 109 -7.5770 2.00000 110 -7.5769 2.00000 111 -7.4156 2.00000 112 -7.4156 2.00000 113 -7.3534 2.00000 114 -7.3534 2.00000 115 -7.0988 2.00000 116 -7.0987 2.00000 117 -6.8444 2.00000 118 -6.8443 2.00000 119 -6.7405 2.00000 120 -6.7405 2.00000 121 -6.6805 2.00000 122 -6.6804 2.00000 123 -6.4800 2.00000 124 -6.4799 2.00000 125 -6.1902 2.00000 126 -6.1901 2.00000 127 -6.0491 2.00000 128 -6.0491 2.00000 129 -5.8942 2.00000 130 -5.8942 2.00000 131 -5.8442 2.00000 132 -5.8442 2.00000 133 -5.5223 2.00000 134 -5.5223 2.00000 135 -5.2805 2.00000 136 -5.2805 2.00000 137 -4.9184 2.00000 138 -4.9183 2.00000 139 -4.7621 2.00000 140 -4.7621 2.00000 141 -4.5280 2.00000 142 -4.5280 2.00000 143 -4.3952 2.00000 144 -4.3951 2.00000 145 -4.2721 2.00000 146 -4.2721 2.00000 147 -3.9713 2.00000 148 -3.9711 2.00000 149 -3.8645 2.00000 150 -3.8642 2.00000 151 -3.8051 2.00000 152 -3.8049 2.00000 153 -3.4565 2.00000 154 -3.4565 2.00000 155 -2.4951 2.00000 156 -2.4950 2.00000 157 -2.2513 2.00000 158 -2.2510 2.00000 159 -2.0380 1.86478 160 -2.0377 1.86238 161 -1.6221 0.00000 162 -1.6221 0.00000 163 0.3107 0.00000 164 0.3107 0.00000 165 0.7238 0.00000 166 0.7238 0.00000 167 1.2746 0.00000 168 1.2746 0.00000 169 1.4127 0.00000 170 1.4127 0.00000 171 1.7296 0.00000 172 1.7296 0.00000 173 2.4272 0.00000 174 2.4272 0.00000 175 2.5280 0.00000 176 2.5280 0.00000 177 2.7352 0.00000 178 2.7352 0.00000 179 2.8987 0.00000 180 2.8987 0.00000 181 3.0836 0.00000 182 3.0836 0.00000 183 3.2276 0.00000 184 3.2276 0.00000 185 3.3853 0.00000 186 3.3853 0.00000 187 3.5385 0.00000 188 3.5385 0.00000 189 3.8471 0.00000 190 3.8472 0.00000 191 3.9666 0.00000 192 3.9666 0.00000 193 4.1282 0.00000 194 4.1282 0.00000 195 4.2445 0.00000 196 4.2445 0.00000 197 4.3567 0.00000 198 4.3568 0.00000 199 4.4384 0.00000 200 4.4384 0.00000 201 4.6251 0.00000 202 4.6254 0.00000 203 4.7114 0.00000 204 4.7119 0.00000 205 4.8718 0.00000 206 4.8719 0.00000 207 4.9739 0.00000 208 4.9739 0.00000 209 5.0955 0.00000 210 5.0955 0.00000 211 5.2290 0.00000 212 5.2291 0.00000 213 5.3598 0.00000 214 5.3604 0.00000 215 5.4381 0.00000 216 5.4382 0.00000 217 5.5583 0.00000 218 5.5584 0.00000 219 5.7033 0.00000 220 5.7038 0.00000 221 5.8183 0.00000 222 5.8184 0.00000 223 5.9552 0.00000 224 5.9552 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2768 2.00000 2 -28.2752 2.00000 3 -26.4453 2.00000 4 -26.4437 2.00000 5 -25.7510 2.00000 6 -25.7095 2.00000 7 -25.6163 2.00000 8 -25.5843 2.00000 9 -25.1090 2.00000 10 -25.0391 2.00000 11 -24.8967 2.00000 12 -24.7712 2.00000 13 -24.6105 2.00000 14 -24.5695 2.00000 15 -24.5188 2.00000 16 -24.5180 2.00000 17 -24.1289 2.00000 18 -24.1171 2.00000 19 -24.0497 2.00000 20 -24.0472 2.00000 21 -23.9017 2.00000 22 -23.8814 2.00000 23 -23.4408 2.00000 24 -23.4328 2.00000 25 -23.2005 2.00000 26 -23.1878 2.00000 27 -22.1743 2.00000 28 -22.1705 2.00000 29 -21.9023 2.00000 30 -21.8900 2.00000 31 -21.5545 2.00000 32 -21.5113 2.00000 33 -21.2545 2.00000 34 -21.1919 2.00000 35 -20.4282 2.00000 36 -20.4154 2.00000 37 -20.3915 2.00000 38 -20.3684 2.00000 39 -20.1675 2.00000 40 -20.1180 2.00000 41 -14.6081 2.00000 42 -14.4990 2.00000 43 -14.2579 2.00000 44 -14.2383 2.00000 45 -13.6721 2.00000 46 -13.4681 2.00000 47 -13.3867 2.00000 48 -13.3467 2.00000 49 -13.1149 2.00000 50 -13.0383 2.00000 51 -12.9205 2.00000 52 -12.9065 2.00000 53 -12.6549 2.00000 54 -12.6223 2.00000 55 -11.7300 2.00000 56 -11.6458 2.00000 57 -11.5158 2.00000 58 -11.4919 2.00000 59 -11.4780 2.00000 60 -11.3313 2.00000 61 -11.1763 2.00000 62 -11.1479 2.00000 63 -10.9750 2.00000 64 -10.8949 2.00000 65 -10.8767 2.00000 66 -10.8191 2.00000 67 -10.7566 2.00000 68 -10.6888 2.00000 69 -10.6742 2.00000 70 -10.5354 2.00000 71 -10.1655 2.00000 72 -10.1500 2.00000 73 -10.0018 2.00000 74 -9.9926 2.00000 75 -9.9288 2.00000 76 -9.8735 2.00000 77 -9.7580 2.00000 78 -9.6941 2.00000 79 -9.6797 2.00000 80 -9.6141 2.00000 81 -9.5746 2.00000 82 -9.4788 2.00000 83 -9.4209 2.00000 84 -9.3534 2.00000 85 -9.0959 2.00000 86 -9.0837 2.00000 87 -8.6622 2.00000 88 -8.5730 2.00000 89 -8.5380 2.00000 90 -8.5333 2.00000 91 -8.4009 2.00000 92 -8.3807 2.00000 93 -8.2066 2.00000 94 -8.2050 2.00000 95 -8.1764 2.00000 96 -8.0858 2.00000 97 -8.0713 2.00000 98 -8.0410 2.00000 99 -8.0026 2.00000 100 -7.9753 2.00000 101 -7.8903 2.00000 102 -7.8820 2.00000 103 -7.7519 2.00000 104 -7.7475 2.00000 105 -7.6826 2.00000 106 -7.6409 2.00000 107 -7.5995 2.00000 108 -7.5804 2.00000 109 -7.5648 2.00000 110 -7.5118 2.00000 111 -7.4854 2.00000 112 -7.4386 2.00000 113 -7.4002 2.00000 114 -7.3231 2.00000 115 -7.1660 2.00000 116 -7.0538 2.00000 117 -6.8975 2.00000 118 -6.7948 2.00000 119 -6.7678 2.00000 120 -6.7149 2.00000 121 -6.6851 2.00000 122 -6.6472 2.00000 123 -6.4692 2.00000 124 -6.3471 2.00000 125 -6.2248 2.00000 126 -6.2097 2.00000 127 -6.1493 2.00000 128 -6.1186 2.00000 129 -5.9160 2.00000 130 -5.9112 2.00000 131 -5.8741 2.00000 132 -5.8493 2.00000 133 -5.6104 2.00000 134 -5.4947 2.00000 135 -5.2507 2.00000 136 -5.2477 2.00000 137 -4.9470 2.00000 138 -4.9282 2.00000 139 -4.8169 2.00000 140 -4.8155 2.00000 141 -4.5285 2.00000 142 -4.5055 2.00000 143 -4.3747 2.00000 144 -4.3685 2.00000 145 -4.2847 2.00000 146 -4.2433 2.00000 147 -3.9824 2.00000 148 -3.9612 2.00000 149 -3.8905 2.00000 150 -3.8602 2.00000 151 -3.8171 2.00000 152 -3.7897 2.00000 153 -3.4615 2.00000 154 -3.4377 2.00000 155 -2.5308 2.00000 156 -2.4674 2.00000 157 -2.2585 2.00000 158 -2.2278 2.00000 159 -2.0451 1.90998 160 -2.0328 1.82193 161 -1.3248 0.00000 162 -1.2986 0.00000 163 -0.2900 0.00000 164 -0.1607 0.00000 165 0.6930 0.00000 166 0.7668 0.00000 167 1.2166 0.00000 168 1.4010 0.00000 169 1.6424 0.00000 170 1.7148 0.00000 171 1.8924 0.00000 172 1.8946 0.00000 173 2.4190 0.00000 174 2.4701 0.00000 175 2.5591 0.00000 176 2.5706 0.00000 177 2.7574 0.00000 178 2.7850 0.00000 179 2.8831 0.00000 180 2.9056 0.00000 181 3.0451 0.00000 182 3.1340 0.00000 183 3.2607 0.00000 184 3.2723 0.00000 185 3.3377 0.00000 186 3.4156 0.00000 187 3.5494 0.00000 188 3.5687 0.00000 189 3.6257 0.00000 190 3.7568 0.00000 191 3.8798 0.00000 192 3.9264 0.00000 193 3.9813 0.00000 194 4.0511 0.00000 195 4.1513 0.00000 196 4.2017 0.00000 197 4.2850 0.00000 198 4.3096 0.00000 199 4.5041 0.00000 200 4.5849 0.00000 201 4.6160 0.00000 202 4.6931 0.00000 203 4.7888 0.00000 204 4.8487 0.00000 205 4.9036 0.00000 206 4.9847 0.00000 207 4.9961 0.00000 208 5.0828 0.00000 209 5.0978 0.00000 210 5.1296 0.00000 211 5.2576 0.00000 212 5.2714 0.00000 213 5.4003 0.00000 214 5.4218 0.00000 215 5.4538 0.00000 216 5.5770 0.00000 217 5.6299 0.00000 218 5.6340 0.00000 219 5.6780 0.00000 220 5.7064 0.00000 221 5.7512 0.00000 222 5.8208 0.00000 223 5.9063 0.00000 224 5.9781 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.001 0.001 0.006 -0.004 9.682 30.955 0.002 0.012 -0.007 0.004 0.025 -0.014 0.000 0.002 6.917 0.001 -0.001 10.351 0.002 -0.001 0.002 0.012 0.001 6.918 0.001 0.002 10.352 0.002 -0.001 -0.007 -0.001 0.001 6.917 -0.001 0.002 10.350 0.001 0.004 10.351 0.002 -0.001 14.569 0.002 -0.002 0.006 0.025 0.002 10.352 0.002 0.002 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.350 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.008 0.001 0.000 0.008 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.011 -0.001 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 -0.008 -0.043 0.023 0.001 0.005 -0.004 0.009 0.005 -0.008 -0.012 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.096 0.001 0.005 -0.010 -0.000 -0.001 0.003 0.001 0.003 -0.001 -0.007 -0.043 0.001 0.001 0.099 -0.007 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.018 -0.011 0.023 -0.002 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 -0.001 0.009 -0.020 -0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.003 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.003 -0.001 0.009 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.012 0.001 -0.001 0.018 -0.020 0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.005 0.017 -0.001 -0.007 -0.011 -0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289694 Edisp (eV): -5.13332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78004.97194 77971.82877-84526.65547 -140.92628 646.65292 60.21971 Hartree 82741.75589 82989.12010-77013.63618 -92.13441 312.85365 86.75398 E(xc) -1469.06623 -1470.61812 -1472.30729 -0.52547 1.69195 -0.19879 Local ************************157213.29684 229.43339 -877.44473 -165.43602 n-local -844.28398 -840.77256 -849.45060 -0.02244 3.27246 0.57588 augment 204.02371 214.10077 217.42043 0.12360 -5.43097 1.31347 Kinetic 6025.30983 6158.85181 6220.07179 3.03954 -79.85756 17.90434 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.57027 -6.70263 -5.86547 0.02088 0.18218 0.00237 ------------------------------------------------------------------------------------- Total 2.07904 -0.90395 -4.38731 -0.99119 1.91989 1.13493 in kB 1.79463 -0.78030 -3.78714 -0.85560 1.65726 0.97967 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.667E+01 -.343E+01 0.143E+03 -.589E+01 0.318E+01 -.145E+03 -.827E+00 0.251E+00 0.147E+01 0.123E-03 -.524E-03 0.491E-02 0.667E+01 -.343E+01 0.143E+03 -.589E+01 0.318E+01 -.145E+03 -.827E+00 0.251E+00 0.147E+01 -.232E-03 0.156E-02 0.532E-02 0.198E+01 0.125E+00 -.277E+03 -.248E+01 -.114E+00 0.276E+03 0.540E+00 -.156E+00 0.173E+01 -.486E-04 0.282E-03 0.695E-02 0.198E+01 0.125E+00 -.277E+03 -.248E+01 -.114E+00 0.276E+03 0.540E+00 -.156E+00 0.173E+01 -.534E-04 0.323E-03 0.697E-02 0.655E+00 -.198E+02 -.294E+03 -.858E+00 0.217E+02 0.288E+03 0.309E+00 -.194E+01 0.508E+01 -.958E-03 -.100E-02 0.253E-01 0.633E+01 0.137E+02 0.990E+03 -.768E+01 -.156E+02 -.996E+03 0.138E+01 0.183E+01 0.606E+01 -.179E-04 -.167E-03 0.123E-01 0.655E+00 -.198E+02 -.294E+03 -.858E+00 0.217E+02 0.288E+03 0.309E+00 -.194E+01 0.508E+01 -.868E-03 -.762E-03 0.257E-01 0.633E+01 0.137E+02 0.990E+03 -.768E+01 -.156E+02 -.996E+03 0.138E+01 0.183E+01 0.606E+01 -.232E-03 0.153E-03 -.968E-03 -.191E+03 0.106E+03 -.241E+03 0.226E+03 -.126E+03 0.236E+03 -.354E+02 0.204E+02 0.510E+01 -.251E-02 0.489E-03 0.271E-01 0.207E+03 -.168E+03 0.109E+04 -.238E+03 0.199E+03 -.110E+04 0.305E+02 -.311E+02 0.129E+02 -.503E-02 -.169E-02 -.143E-02 -.191E+03 0.106E+03 -.241E+03 0.226E+03 -.126E+03 0.236E+03 -.354E+02 0.204E+02 0.510E+01 -.247E-02 0.536E-03 0.266E-01 0.207E+03 -.168E+03 0.109E+04 -.238E+03 0.199E+03 -.110E+04 0.305E+02 -.311E+02 0.129E+02 -.174E-01 0.159E-01 -.263E-02 -.568E+01 -.918E+02 -.821E+03 0.592E+01 0.105E+03 0.855E+03 -.309E+00 -.128E+02 -.347E+02 -.146E-02 -.378E-02 0.310E-01 0.596E+01 0.211E+03 0.128E+04 -.708E+01 -.248E+03 -.131E+04 0.114E+01 0.369E+02 0.389E+02 -.222E-02 -.210E-01 -.231E-01 -.568E+01 -.918E+02 -.821E+03 0.592E+01 0.105E+03 0.855E+03 -.309E+00 -.128E+02 -.347E+02 -.142E-02 -.358E-02 0.312E-01 0.596E+01 0.211E+03 0.128E+04 -.708E+01 -.248E+03 -.131E+04 0.114E+01 0.369E+02 0.389E+02 -.176E-02 -.357E-02 -.106E-01 -.408E+01 -.182E+03 0.113E+03 0.437E+01 0.216E+03 -.150E+03 -.219E+00 -.334E+02 0.371E+02 -.166E-02 0.240E-02 0.311E-01 0.584E+02 0.123E+03 0.514E+03 -.647E+02 -.139E+03 -.485E+03 0.623E+01 0.153E+02 -.296E+02 0.114E-02 -.128E-01 0.331E-01 -.408E+01 -.182E+03 0.113E+03 0.437E+01 0.216E+03 -.150E+03 -.219E+00 -.334E+02 0.371E+02 -.146E-02 0.338E-02 0.314E-01 0.584E+02 0.123E+03 0.514E+03 -.647E+02 -.139E+03 -.485E+03 0.623E+01 0.153E+02 -.296E+02 0.459E-02 -.700E-03 0.131E-01 0.179E+03 0.125E+03 -.223E+03 -.211E+03 -.150E+03 0.215E+03 0.322E+02 0.256E+02 0.798E+01 0.182E-02 0.575E-03 0.278E-01 -.255E+03 -.854E+02 0.102E+04 0.292E+03 0.103E+03 -.103E+04 -.367E+02 -.172E+02 0.520E+01 0.207E-01 0.116E-01 -.618E-03 0.179E+03 0.125E+03 -.223E+03 -.211E+03 -.150E+03 0.215E+03 0.322E+02 0.256E+02 0.798E+01 0.192E-02 0.463E-03 0.284E-01 -.255E+03 -.854E+02 0.102E+04 0.292E+03 0.103E+03 -.103E+04 -.367E+02 -.172E+02 0.520E+01 0.588E-02 0.226E-02 -.375E-02 -.212E+02 -.245E+02 0.227E+03 0.437E+01 0.256E+02 -.262E+03 0.169E+02 -.940E+00 0.354E+02 -.245E-02 -.445E-02 0.194E-01 0.332E+02 0.350E+02 0.562E+03 -.283E+02 -.458E+02 -.534E+03 -.495E+01 0.109E+02 -.280E+02 -.116E-02 0.225E-02 0.142E-01 -.212E+02 -.245E+02 0.227E+03 0.437E+01 0.256E+02 -.262E+03 0.169E+02 -.940E+00 0.354E+02 -.174E-02 -.206E-02 0.185E-01 0.332E+02 0.350E+02 0.562E+03 -.283E+02 -.458E+02 -.534E+03 -.495E+01 0.109E+02 -.280E+02 -.706E-02 0.124E-01 0.158E-01 -.284E+02 0.474E+02 0.682E+02 0.651E+02 -.689E+02 -.649E+02 -.367E+02 0.216E+02 -.339E+01 0.312E-03 0.973E-03 0.181E-01 0.437E+02 -.671E+02 0.785E+03 -.715E+02 0.790E+02 -.779E+03 0.279E+02 -.118E+02 -.575E+01 0.220E-02 0.696E-02 0.737E-02 -.284E+02 0.474E+02 0.682E+02 0.651E+02 -.689E+02 -.649E+02 -.367E+02 0.216E+02 -.339E+01 0.835E-03 -.975E-03 0.182E-01 0.437E+02 -.671E+02 0.785E+03 -.715E+02 0.790E+02 -.779E+03 0.279E+02 -.118E+02 -.575E+01 -.275E-02 -.776E-02 0.785E-02 0.455E+02 -.129E+02 0.202E+03 -.658E+02 0.282E+02 -.174E+03 0.201E+02 -.152E+02 -.280E+02 0.432E-02 -.235E-03 0.170E-01 -.429E+02 -.573E+01 0.501E+03 0.272E+02 -.103E+02 -.476E+03 0.157E+02 0.160E+02 -.249E+02 0.895E-03 0.612E-04 0.202E-01 0.455E+02 -.129E+02 0.202E+03 -.658E+02 0.282E+02 -.174E+03 0.201E+02 -.152E+02 -.280E+02 0.411E-02 0.130E-02 0.229E-01 -.429E+02 -.573E+01 0.501E+03 0.272E+02 -.103E+02 -.476E+03 0.157E+02 0.160E+02 -.249E+02 -.324E-02 0.173E-02 0.147E-01 0.886E+00 -.167E+00 -.754E+03 -.135E+02 0.325E+01 0.782E+03 0.125E+02 -.300E+01 -.277E+02 0.141E-03 -.163E-02 0.298E-01 -.224E+02 0.928E-01 -.109E+04 0.860E+01 0.309E+02 0.111E+04 0.137E+02 -.311E+02 -.241E+02 0.232E-02 -.194E-02 0.675E-02 0.886E+00 -.168E+00 -.754E+03 -.135E+02 0.325E+01 0.782E+03 0.125E+02 -.300E+01 -.277E+02 0.147E-03 -.146E-02 0.298E-01 -.224E+02 0.928E-01 -.109E+04 0.860E+01 0.309E+02 0.111E+04 0.137E+02 -.311E+02 -.241E+02 0.233E-02 -.192E-02 0.684E-02 0.121E+02 -.126E+02 -.774E+03 0.194E+01 0.167E+02 0.801E+03 -.140E+02 -.411E+01 -.278E+02 0.243E-02 -.849E-03 0.233E-01 -.237E+02 0.508E+01 -.103E+04 0.589E+02 0.702E+01 0.103E+04 -.352E+02 -.121E+02 -.181E+01 -.481E-02 0.278E-02 0.221E-01 0.121E+02 -.126E+02 -.774E+03 0.194E+01 0.167E+02 0.801E+03 -.140E+02 -.411E+01 -.278E+02 0.245E-02 -.102E-02 0.234E-01 -.237E+02 0.508E+01 -.103E+04 0.589E+02 0.702E+01 0.103E+04 -.352E+02 -.121E+02 -.181E+01 -.478E-02 0.274E-02 0.220E-01 0.190E+02 -.564E+02 -.107E+04 -.200E+02 0.745E+02 0.103E+04 0.102E+01 -.180E+02 0.378E+02 -.224E-02 -.142E-02 0.180E-01 0.684E+00 0.896E+01 -.466E+03 0.925E+00 -.353E+01 0.494E+03 -.166E+01 -.551E+01 -.284E+02 0.242E-02 0.223E-02 0.295E-01 0.190E+02 -.564E+02 -.107E+04 -.200E+02 0.745E+02 0.103E+04 0.102E+01 -.180E+02 0.378E+02 -.224E-02 -.148E-02 0.181E-01 0.684E+00 0.896E+01 -.466E+03 0.925E+00 -.353E+01 0.494E+03 -.166E+01 -.551E+01 -.284E+02 0.245E-02 0.206E-02 0.291E-01 0.227E+01 -.425E+02 -.348E+02 -.378E+01 0.477E+02 0.410E+02 0.152E+01 -.521E+01 -.617E+01 -.277E-03 -.111E-03 0.381E-02 0.429E+01 0.189E+02 0.172E+03 -.235E+01 -.221E+02 -.177E+03 -.190E+01 0.314E+01 0.513E+01 0.107E-03 -.673E-03 0.850E-03 0.227E+01 -.425E+02 -.348E+02 -.378E+01 0.477E+02 0.410E+02 0.152E+01 -.521E+01 -.617E+01 -.224E-03 0.654E-04 0.364E-02 0.429E+01 0.189E+02 0.172E+03 -.235E+01 -.221E+02 -.177E+03 -.190E+01 0.314E+01 0.513E+01 -.204E-02 0.184E-02 0.220E-02 -.581E+02 0.308E+02 0.134E+02 0.646E+02 -.356E+02 -.112E+02 -.652E+01 0.477E+01 -.204E+01 -.145E-03 -.447E-03 0.327E-02 0.343E+02 -.234E+02 0.126E+03 -.390E+02 0.283E+02 -.128E+03 0.453E+01 -.502E+01 0.193E+01 0.347E-03 -.127E-02 0.289E-02 -.581E+02 0.308E+02 0.134E+02 0.646E+02 -.356E+02 -.112E+02 -.652E+01 0.477E+01 -.204E+01 -.238E-04 -.741E-04 0.320E-02 0.344E+02 -.234E+02 0.126E+03 -.390E+02 0.283E+02 -.128E+03 0.453E+01 -.502E+01 0.193E+01 -.290E-03 0.822E-03 0.184E-02 0.641E+02 0.267E+02 0.465E+02 -.714E+02 -.298E+02 -.489E+02 0.733E+01 0.309E+01 0.239E+01 0.215E-03 0.247E-03 0.316E-02 -.406E+02 -.247E+02 0.122E+03 0.472E+02 0.284E+02 -.121E+03 -.653E+01 -.369E+01 -.362E+00 0.255E-03 0.686E-03 0.107E-02 0.641E+02 0.267E+02 0.465E+02 -.714E+02 -.298E+02 -.489E+02 0.733E+01 0.309E+01 0.239E+01 0.308E-03 -.120E-03 0.316E-02 -.406E+02 -.247E+02 0.122E+03 0.472E+02 0.284E+02 -.121E+03 -.653E+01 -.369E+01 -.362E+00 -.114E-02 -.151E-02 0.217E-02 0.177E+02 -.580E+02 -.988E+01 -.190E+02 0.655E+02 0.124E+02 0.133E+01 -.763E+01 -.249E+01 0.102E-03 0.106E-03 0.350E-02 -.160E+02 0.274E+02 0.183E+03 0.171E+02 -.335E+02 -.187E+03 -.107E+01 0.614E+01 0.394E+01 0.995E-03 0.340E-02 0.891E-03 0.177E+02 -.580E+02 -.988E+01 -.190E+02 0.655E+02 0.124E+02 0.133E+01 -.763E+01 -.249E+01 0.171E-03 -.118E-03 0.366E-02 -.160E+02 0.274E+02 0.183E+03 0.171E+02 -.335E+02 -.187E+03 -.107E+01 0.614E+01 0.394E+01 -.251E-03 -.296E-03 0.607E-03 -.677E+02 -.472E+01 0.636E+02 0.754E+02 0.431E+01 -.655E+02 -.772E+01 0.250E+00 0.186E+01 0.430E-03 -.145E-03 0.248E-02 -.185E+01 -.239E+01 0.166E+03 -.118E+01 0.301E+01 -.171E+03 0.295E+01 -.540E+00 0.537E+01 0.204E-02 -.351E-03 0.343E-02 -.677E+02 -.472E+01 0.636E+02 0.754E+02 0.431E+01 -.655E+02 -.772E+01 0.250E+00 0.186E+01 0.632E-03 0.167E-03 0.357E-02 -.185E+01 -.239E+01 0.166E+03 -.118E+01 0.301E+01 -.171E+03 0.295E+01 -.540E+00 0.537E+01 0.144E-03 -.292E-04 0.148E-02 0.300E+02 0.375E+02 0.832E+02 -.324E+02 -.422E+02 -.873E+02 0.250E+01 0.464E+01 0.405E+01 0.144E-03 -.305E-03 0.211E-02 -.608E+02 -.406E+02 0.994E+02 0.676E+02 0.450E+02 -.100E+03 -.679E+01 -.434E+01 0.662E+00 -.112E-03 0.140E-03 0.266E-02 0.300E+02 0.375E+02 0.832E+02 -.324E+02 -.422E+02 -.873E+02 0.250E+01 0.464E+01 0.405E+01 0.283E-04 -.419E-03 0.389E-02 -.608E+02 -.406E+02 0.994E+02 0.676E+02 0.450E+02 -.100E+03 -.679E+01 -.434E+01 0.662E+00 -.223E-03 -.459E-04 0.200E-02 0.784E+01 -.149E+02 -.473E+02 -.913E+01 0.187E+02 0.422E+02 0.146E+01 -.377E+01 0.516E+01 -.454E-03 0.333E-03 0.390E-02 0.231E+02 0.788E+02 -.178E+03 -.254E+02 -.864E+02 0.178E+03 0.244E+01 0.779E+01 -.896E-01 0.564E-03 -.719E-04 0.224E-02 0.784E+01 -.149E+02 -.473E+02 -.913E+01 0.187E+02 0.422E+02 0.146E+01 -.377E+01 0.516E+01 -.452E-03 0.371E-03 0.387E-02 0.231E+02 0.788E+02 -.178E+03 -.254E+02 -.864E+02 0.178E+03 0.244E+01 0.779E+01 -.896E-01 0.565E-03 -.722E-04 0.226E-02 -.422E+02 0.187E+02 -.953E+02 0.477E+02 -.227E+02 0.935E+02 -.538E+01 0.407E+01 0.182E+01 0.198E-03 -.518E-03 0.428E-02 -.596E+02 0.117E+01 -.129E+03 0.660E+02 -.874E+00 0.125E+03 -.634E+01 -.319E+00 0.479E+01 -.310E-03 -.244E-03 0.286E-02 -.422E+02 0.187E+02 -.953E+02 0.477E+02 -.227E+02 0.935E+02 -.538E+01 0.407E+01 0.182E+01 0.203E-03 -.481E-03 0.428E-02 -.596E+02 0.117E+01 -.129E+03 0.660E+02 -.874E+00 0.125E+03 -.634E+01 -.319E+00 0.479E+01 -.308E-03 -.238E-03 0.287E-02 0.464E+02 0.181E+02 -.106E+03 -.525E+02 -.221E+02 0.105E+03 0.605E+01 0.400E+01 0.144E+01 0.225E-03 0.819E-04 0.411E-02 0.682E+02 -.176E+02 -.223E+03 -.752E+02 0.192E+02 0.227E+03 0.692E+01 -.161E+01 -.440E+01 0.111E-03 0.182E-03 0.240E-02 0.464E+02 0.181E+02 -.106E+03 -.525E+02 -.221E+02 0.105E+03 0.605E+01 0.400E+01 0.144E+01 0.226E-03 0.473E-04 0.411E-02 0.682E+02 -.176E+02 -.223E+03 -.752E+02 0.192E+02 0.227E+03 0.692E+01 -.161E+01 -.440E+01 0.111E-03 0.179E-03 0.239E-02 -.198E+01 -.204E+02 -.508E+02 0.310E+01 0.246E+02 0.456E+02 -.121E+01 -.415E+01 0.535E+01 0.216E-03 0.169E-03 0.431E-02 0.515E+01 0.446E+02 -.123E+03 -.672E+01 -.502E+02 0.118E+03 0.159E+01 0.560E+01 0.420E+01 -.246E-03 -.540E-04 0.342E-02 -.198E+01 -.204E+02 -.508E+02 0.310E+01 0.246E+02 0.456E+02 -.121E+01 -.415E+01 0.535E+01 0.221E-03 0.130E-03 0.434E-02 0.515E+01 0.446E+02 -.123E+03 -.672E+01 -.502E+02 0.118E+03 0.159E+01 0.560E+01 0.420E+01 -.244E-03 -.489E-04 0.341E-02 0.677E+02 0.382E+01 -.234E+03 -.741E+02 -.444E+01 0.239E+03 0.640E+01 0.673E+00 -.518E+01 0.552E-03 0.633E-04 0.977E-03 0.399E+02 0.429E+01 -.106E+02 -.464E+02 -.497E+01 0.603E+01 0.659E+01 0.611E+00 0.445E+01 -.269E-03 0.224E-03 0.430E-02 0.677E+02 0.382E+01 -.234E+03 -.741E+02 -.444E+01 0.239E+03 0.640E+01 0.673E+00 -.518E+01 0.556E-03 0.594E-04 0.977E-03 0.399E+02 0.429E+01 -.106E+02 -.464E+02 -.497E+01 0.603E+01 0.659E+01 0.611E+00 0.445E+01 -.253E-03 0.191E-03 0.421E-02 -.674E+02 0.149E+02 -.227E+03 0.743E+02 -.173E+02 0.231E+03 -.685E+01 0.231E+01 -.397E+01 -.917E-03 0.222E-03 0.137E-02 -.314E+02 0.148E+02 -.155E+02 0.375E+02 -.168E+02 0.114E+02 -.615E+01 0.197E+01 0.406E+01 0.467E-03 -.824E-05 0.440E-02 -.674E+02 0.149E+02 -.227E+03 0.743E+02 -.173E+02 0.231E+03 -.685E+01 0.231E+01 -.397E+01 -.915E-03 0.226E-03 0.137E-02 -.314E+02 0.148E+02 -.155E+02 0.375E+02 -.168E+02 0.114E+02 -.615E+01 0.197E+01 0.406E+01 0.467E-03 0.153E-04 0.450E-02 ----------------------------------------------------------------------------------------------- -.190E+02 0.735E+02 0.740E+02 -.782E-13 0.661E-12 0.185E-11 0.190E+02 -.735E+02 -.750E+02 -.723E-02 0.101E-02 0.917E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10387 -0.11347 15.13640 -0.026141 0.000791 0.030526 3.50137 4.83682 15.13640 -0.026141 0.000791 0.030526 6.76707 9.16196 21.15870 0.040742 -0.158633 0.180758 3.16183 4.21166 21.15870 0.040742 -0.158633 0.180758 3.15447 8.05599 18.80074 0.124570 -0.047929 -0.247418 3.87348 1.75296 12.53282 0.024962 -0.055365 0.083441 6.75971 3.10569 18.80074 0.124570 -0.047929 -0.247418 0.26824 6.70326 12.53282 0.024962 -0.055365 0.083441 0.80970 2.29061 18.75377 -0.061884 -0.008210 0.102206 6.44873 7.75557 12.37813 0.033996 -0.130266 -0.053242 4.41494 7.24091 18.75377 -0.061884 -0.008210 0.102206 2.84349 2.80528 12.37813 0.033996 -0.130266 -0.053242 3.08825 8.71582 20.18992 -0.072506 -0.086264 -0.149121 3.84188 0.73986 11.50318 0.012775 0.034434 0.071662 6.69349 3.76553 20.18992 -0.072506 -0.086264 -0.149121 0.23665 5.69016 11.50318 0.012775 0.034434 0.071662 3.14747 9.04503 17.74423 0.058953 0.201928 0.194846 3.63964 1.07789 13.93081 -0.087072 -0.012397 -0.144238 6.75270 4.09474 17.74423 0.058953 0.201928 0.194846 0.03441 6.02819 13.93081 -0.087072 -0.012397 -0.144238 1.99383 7.11948 18.70123 -0.052524 0.046436 0.005131 5.22957 2.41393 12.65211 -0.006234 -0.072225 -0.043534 5.59906 2.16918 18.70123 -0.052524 0.046436 0.005131 1.62434 7.36423 12.65211 -0.006234 -0.072225 -0.043534 1.35937 0.77057 16.36539 0.065045 0.136651 0.035952 5.37986 8.98797 14.33245 -0.033219 0.045247 0.012395 4.96461 5.72087 16.36539 0.065045 0.136651 0.035952 1.77463 4.03767 14.33245 -0.033219 0.045247 0.012395 2.27469 4.87693 16.98245 -0.048253 0.143496 -0.089613 4.82105 4.81729 13.65796 0.132098 0.043037 0.041749 5.87992 -0.07337 16.98245 -0.048253 0.143496 -0.089613 1.21581 9.76758 13.65796 0.132098 0.043037 0.041749 0.59237 7.84859 15.74860 -0.143029 0.082415 0.040667 6.67524 1.94342 14.71941 0.014080 -0.028463 0.015715 4.19760 2.89830 15.74860 -0.143029 0.082415 0.040667 3.07000 6.89372 14.71941 0.014080 -0.028463 0.015715 1.12779 0.51460 20.59252 -0.185274 0.063396 -0.081869 1.17252 8.05836 22.30235 -0.005212 -0.073613 -0.364763 4.73303 5.46490 20.59252 -0.185274 0.063396 -0.081869 4.77775 3.10806 22.30235 -0.005212 -0.073613 -0.364763 1.59473 5.36567 20.57172 0.129612 -0.017267 0.127607 1.96501 2.65975 22.00384 0.024585 0.022305 -0.008586 5.19996 0.41537 20.57172 0.129612 -0.017267 0.127607 5.57024 7.61005 22.00384 0.024585 0.022305 -0.008586 3.13352 5.24502 23.01868 0.061743 0.108318 0.201272 3.27752 3.10139 19.52689 -0.046759 -0.065683 -0.063480 6.73875 0.29472 23.01868 0.061743 0.108318 0.201272 6.88276 8.05169 19.52689 -0.046759 -0.065683 -0.063480 1.19123 1.37641 17.11318 -0.020737 -0.055798 -0.041747 5.69678 8.48470 13.49407 0.049335 0.023893 0.020985 4.79646 6.32670 17.11318 -0.020737 -0.055798 -0.041747 2.09154 3.53441 13.49407 0.049335 0.023893 0.020985 2.12258 0.22182 16.62643 -0.040640 -0.045666 0.068353 4.73781 9.71165 14.04337 -0.084456 -0.080387 0.063148 5.72781 5.17211 16.62643 -0.040640 -0.045666 0.068353 1.13258 4.76135 14.04337 -0.084456 -0.080387 0.063148 1.40128 4.53533 16.70577 0.043608 -0.032919 -0.025685 5.69383 5.29379 13.70618 0.002118 0.034128 0.053640 5.00652 9.48562 16.70577 0.043608 -0.032919 -0.025685 2.08860 0.34349 13.70618 0.002118 0.034128 0.053640 2.09410 5.79539 17.27805 -0.024477 -0.089008 -0.013246 4.98062 3.97925 13.13858 0.002313 0.004582 -0.131047 5.69934 0.84510 17.27805 -0.024477 -0.089008 -0.013246 1.37538 8.92954 13.13858 0.002313 0.004582 -0.131047 1.54888 7.81625 15.50970 0.036831 -0.128171 0.021273 6.18139 2.04926 13.81710 -0.095839 0.059861 0.079566 5.15411 2.86596 15.50970 0.036831 -0.128171 0.021273 2.57615 6.99955 13.81710 -0.095839 0.059861 0.079566 0.22900 7.13924 15.11004 0.041340 0.015632 -0.018350 0.28900 2.47218 14.62767 -0.011836 -0.002830 -0.048755 3.83423 2.18894 15.11004 0.041340 0.015632 -0.018350 3.89423 7.42247 14.62767 -0.011836 -0.002830 -0.048755 0.90918 1.10040 19.78462 0.145993 0.036959 0.025161 0.89310 7.11785 22.30234 0.070022 0.156209 -0.089765 4.51442 6.05070 19.78462 0.145993 0.036959 0.025161 4.49834 2.16756 22.30234 0.070022 0.156209 -0.089765 1.90017 9.82635 20.31794 0.065009 0.014752 0.029831 1.95771 8.07749 21.70250 0.046250 -0.007386 -0.096468 5.50540 4.87605 20.31794 0.065009 0.014752 0.029831 5.56295 3.12719 21.70250 0.046250 -0.007386 -0.096468 0.78185 4.82680 20.36069 -0.059504 -0.061469 0.020111 1.15438 2.84061 22.50816 -0.065084 0.040415 0.039728 4.38709 -0.12350 20.36069 -0.059504 -0.061469 0.020111 4.75961 7.79091 22.50816 -0.065084 0.040415 0.039728 1.76598 5.97131 19.77946 -0.082125 0.038832 0.181672 1.71926 1.87743 21.41988 0.040870 -0.005083 0.090853 5.37121 1.02102 19.77946 -0.082125 0.038832 0.181672 5.32450 6.82773 21.41988 0.040870 -0.005083 0.090853 2.39011 5.15184 23.64425 0.008438 0.040409 -0.011678 2.46743 3.02210 18.96972 0.042495 -0.046763 -0.076824 5.99534 0.20155 23.64425 0.008438 0.040409 -0.011678 6.07267 7.97239 18.96972 0.042495 -0.046763 -0.076824 0.32607 0.01575 23.51297 -0.047165 -0.061327 -0.013359 0.46994 7.79526 18.99352 -0.017815 -0.021001 -0.025460 3.93130 4.96604 23.51297 -0.047165 -0.061327 -0.013359 4.07518 2.84496 18.99352 -0.017815 -0.021001 -0.025460 ----------------------------------------------------------------------------------- total drift: 0.002239 -0.001582 -0.003480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8524646309 eV energy without entropy= -503.8312013755 energy(sigma->0) = -503.84183300 d Force = 0.4198920E-01[ 0.281E-01, 0.559E-01] d Energy = 0.4206528E-01-0.761E-04 d Force =-0.2786241E+02[-0.277E+02,-0.280E+02] d Ewald =-0.2786227E+02-0.141E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042065 1 .order -0.041989 -0.055923 -0.028056 (g-gl).g = 0.157E+00 g.g = 0.160E+00 gl.gl = 0.245E+00 g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho =-0.200E-03 gamma = 0.64076 trial = 0.35045 opt step = 0.70327 (harmonic = 0.70327) maximal distance =0.02909931 next E = -503.866511 (d E = -0.05611) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1794440E-01 (-0.1499539E+01) number of electron 319.9999985 magnetization augmentation part 24.2780350 magnetization free energy = -0.498701203778E+03 energy without entropy= -0.498680476078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3026953E-01 (-0.3226470E-01) number of electron 319.9999985 magnetization augmentation part 24.2593745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 0.9273 free energy = -0.498731473308E+03 energy without entropy= -0.498710484756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1318888E-02 (-0.1760446E-02) number of electron 319.9999985 magnetization augmentation part 24.2970251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 1.0644 0.5378 free energy = -0.498730154420E+03 energy without entropy= -0.498711912185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1203221E-03 (-0.1261101E-02) number of electron 319.9999985 magnetization augmentation part 24.2604141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 1.3152 0.9752 0.2839 free energy = -0.498730274742E+03 energy without entropy= -0.498709780166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.5897865E-02 (-0.7789094E-02) number of electron 319.9999985 magnetization augmentation part 24.2608743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 1.8004 1.0342 0.3246 0.1716 free energy = -0.498736172607E+03 energy without entropy= -0.498718233701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8133621E-02 (-0.9341855E-03) number of electron 319.9999985 magnetization augmentation part 24.2671005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9981 2.3273 1.0723 1.0723 0.3373 0.1815 free energy = -0.498728038986E+03 energy without entropy= -0.498706795126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1237415E-03 (-0.4914260E-03) number of electron 319.9999985 magnetization augmentation part 24.2782793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 2.4429 1.1445 1.1445 0.6837 0.3572 0.1837 free energy = -0.498728162727E+03 energy without entropy= -0.498707483501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3406672E-03 (-0.2624707E-03) number of electron 319.9999985 magnetization augmentation part 24.2718024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 2.4854 1.1676 1.1676 0.7725 0.7725 0.3561 0.1838 free energy = -0.498727822060E+03 energy without entropy= -0.498706597890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6788843E-05 (-0.1496645E-04) number of electron 319.9999985 magnetization augmentation part 24.2724804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 2.5682 1.6233 0.9971 0.9971 1.0000 0.6449 0.3571 0.1838 free energy = -0.498727815271E+03 energy without entropy= -0.498706606701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1346460E-05 (-0.1603582E-05) number of electron 319.9999985 magnetization augmentation part 24.2724804 magnetization free energy = -0.498727816618E+03 energy without entropy= -0.498706599770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4996 2 -41.4996 3 -44.5396 4 -44.5396 5 -99.8686 6 -96.1135 7 -99.8687 8 -96.1141 9 -79.6347 10 -75.8457 11 -79.6347 12 -75.8456 13 -79.8345 14 -75.5341 15 -79.8345 16 -75.5338 17 -79.1295 18 -76.1902 19 -79.1296 20 -76.1905 21 -79.6337 22 -76.0169 23 -79.6337 24 -76.0168 25 -78.4535 26 -77.0138 27 -78.4535 28 -77.0139 29 -78.6834 30 -76.5612 31 -78.6834 32 -76.5612 33 -77.3241 34 -77.4663 35 -77.3242 36 -77.4663 37 -80.5186 38 -81.0432 39 -80.5186 40 -81.0432 41 -80.1416 42 -80.8990 43 -80.1416 44 -80.8990 45 -81.7674 46 -79.9256 47 -81.7674 48 -79.9256 49 -42.3553 50 -39.6626 51 -42.3553 52 -39.6627 53 -42.2251 54 -40.1416 55 -42.2250 56 -40.1416 57 -42.3715 58 -39.9205 59 -42.3715 60 -39.9205 61 -42.4150 62 -39.7384 63 -42.4150 64 -39.7383 65 -41.1282 66 -39.8809 67 -41.1283 68 -39.8807 69 -40.1298 70 -41.1718 71 -40.1299 72 -41.1716 73 -43.2927 74 -44.7600 75 -43.2927 76 -44.7600 77 -43.5899 78 -44.3671 79 -43.5899 80 -44.3672 81 -43.5075 82 -44.9961 83 -43.5075 84 -44.9961 85 -43.1539 86 -43.8516 87 -43.1539 88 -43.8516 89 -45.5647 90 -43.2982 91 -45.5647 92 -43.2982 93 -45.3804 94 -43.1752 95 -45.3804 96 -43.1753 E-fermi : -1.9856 XC(G=0): -4.3500 alpha+bet : -3.1374 Fermi energy: -1.9856054395 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2978 2.00000 2 -28.2807 2.00000 3 -26.4356 2.00000 4 -26.4238 2.00000 5 -25.7208 2.00000 6 -25.6781 2.00000 7 -25.6172 2.00000 8 -25.5523 2.00000 9 -25.1027 2.00000 10 -25.0028 2.00000 11 -24.8473 2.00000 12 -24.8110 2.00000 13 -24.5549 2.00000 14 -24.5379 2.00000 15 -24.5159 2.00000 16 -24.4975 2.00000 17 -24.1272 2.00000 18 -24.1111 2.00000 19 -24.0808 2.00000 20 -24.0689 2.00000 21 -23.9937 2.00000 22 -23.8917 2.00000 23 -23.3944 2.00000 24 -23.3665 2.00000 25 -23.1751 2.00000 26 -23.1633 2.00000 27 -22.1624 2.00000 28 -22.1390 2.00000 29 -21.8565 2.00000 30 -21.8477 2.00000 31 -21.6066 2.00000 32 -21.5148 2.00000 33 -21.2801 2.00000 34 -21.1970 2.00000 35 -20.4735 2.00000 36 -20.4685 2.00000 37 -20.3343 2.00000 38 -20.2902 2.00000 39 -20.1886 2.00000 40 -20.0773 2.00000 41 -14.6610 2.00000 42 -14.2464 2.00000 43 -14.2197 2.00000 44 -14.1907 2.00000 45 -13.6917 2.00000 46 -13.4785 2.00000 47 -13.4225 2.00000 48 -13.2770 2.00000 49 -13.2236 2.00000 50 -13.0311 2.00000 51 -13.0081 2.00000 52 -12.7612 2.00000 53 -12.5954 2.00000 54 -12.4295 2.00000 55 -11.8643 2.00000 56 -11.7279 2.00000 57 -11.6589 2.00000 58 -11.4696 2.00000 59 -11.3961 2.00000 60 -11.3758 2.00000 61 -11.3005 2.00000 62 -11.2468 2.00000 63 -11.0930 2.00000 64 -10.9898 2.00000 65 -10.8936 2.00000 66 -10.8607 2.00000 67 -10.6331 2.00000 68 -10.6252 2.00000 69 -10.5278 2.00000 70 -10.3849 2.00000 71 -10.1547 2.00000 72 -10.1195 2.00000 73 -10.0219 2.00000 74 -9.9834 2.00000 75 -9.9169 2.00000 76 -9.8937 2.00000 77 -9.8413 2.00000 78 -9.7776 2.00000 79 -9.6020 2.00000 80 -9.5976 2.00000 81 -9.5429 2.00000 82 -9.4862 2.00000 83 -9.3861 2.00000 84 -9.3707 2.00000 85 -9.2104 2.00000 86 -8.7064 2.00000 87 -8.6855 2.00000 88 -8.6172 2.00000 89 -8.5566 2.00000 90 -8.4611 2.00000 91 -8.4598 2.00000 92 -8.3249 2.00000 93 -8.2019 2.00000 94 -8.1816 2.00000 95 -8.1747 2.00000 96 -8.1408 2.00000 97 -8.1143 2.00000 98 -8.0244 2.00000 99 -7.9197 2.00000 100 -7.8844 2.00000 101 -7.8357 2.00000 102 -7.8351 2.00000 103 -7.8085 2.00000 104 -7.7050 2.00000 105 -7.6979 2.00000 106 -7.6537 2.00000 107 -7.6434 2.00000 108 -7.6170 2.00000 109 -7.5906 2.00000 110 -7.5350 2.00000 111 -7.4336 2.00000 112 -7.3574 2.00000 113 -7.3422 2.00000 114 -7.3030 2.00000 115 -7.1027 2.00000 116 -6.9214 2.00000 117 -6.8873 2.00000 118 -6.8058 2.00000 119 -6.7291 2.00000 120 -6.7214 2.00000 121 -6.6846 2.00000 122 -6.6582 2.00000 123 -6.5492 2.00000 124 -6.4571 2.00000 125 -6.3122 2.00000 126 -6.1058 2.00000 127 -6.0697 2.00000 128 -6.0097 2.00000 129 -5.8864 2.00000 130 -5.8754 2.00000 131 -5.8433 2.00000 132 -5.8011 2.00000 133 -5.5260 2.00000 134 -5.4660 2.00000 135 -5.2618 2.00000 136 -5.2413 2.00000 137 -4.9292 2.00000 138 -4.8708 2.00000 139 -4.8458 2.00000 140 -4.6747 2.00000 141 -4.6022 2.00000 142 -4.4129 2.00000 143 -4.3946 2.00000 144 -4.3722 2.00000 145 -4.2274 2.00000 146 -4.2267 2.00000 147 -3.9941 2.00000 148 -3.9314 2.00000 149 -3.8833 2.00000 150 -3.8787 2.00000 151 -3.7787 2.00000 152 -3.7681 2.00000 153 -3.4812 2.00000 154 -3.4438 2.00000 155 -2.5203 2.00000 156 -2.4326 2.00000 157 -2.3059 2.00000 158 -2.2257 2.00000 159 -2.0525 1.94167 160 -2.0243 1.72582 161 -2.0176 1.63394 162 -0.8739 0.00000 163 -0.1624 0.00000 164 -0.0287 0.00000 165 0.6526 0.00000 166 0.9374 0.00000 167 1.1680 0.00000 168 1.4448 0.00000 169 1.5336 0.00000 170 1.6564 0.00000 171 1.8995 0.00000 172 2.0104 0.00000 173 2.2046 0.00000 174 2.3570 0.00000 175 2.4658 0.00000 176 2.5043 0.00000 177 2.6782 0.00000 178 2.8258 0.00000 179 2.9047 0.00000 180 2.9399 0.00000 181 3.0037 0.00000 182 3.0542 0.00000 183 3.1111 0.00000 184 3.2986 0.00000 185 3.3446 0.00000 186 3.3632 0.00000 187 3.5810 0.00000 188 3.6768 0.00000 189 3.7810 0.00000 190 3.7929 0.00000 191 3.8578 0.00000 192 4.0338 0.00000 193 4.0823 0.00000 194 4.0935 0.00000 195 4.1201 0.00000 196 4.2031 0.00000 197 4.2440 0.00000 198 4.2894 0.00000 199 4.3711 0.00000 200 4.5163 0.00000 201 4.5580 0.00000 202 4.6743 0.00000 203 4.6918 0.00000 204 4.7824 0.00000 205 4.8320 0.00000 206 4.8730 0.00000 207 5.0769 0.00000 208 5.1356 0.00000 209 5.1621 0.00000 210 5.2770 0.00000 211 5.3150 0.00000 212 5.3919 0.00000 213 5.4437 0.00000 214 5.5505 0.00000 215 5.5761 0.00000 216 5.6105 0.00000 217 5.6386 0.00000 218 5.6785 0.00000 219 5.6858 0.00000 220 5.7386 0.00000 221 5.7603 0.00000 222 5.8206 0.00000 223 5.9054 0.00000 224 5.9070 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2914 2.00000 2 -28.2828 2.00000 3 -26.4325 2.00000 4 -26.4266 2.00000 5 -25.7128 2.00000 6 -25.6927 2.00000 7 -25.5982 2.00000 8 -25.5670 2.00000 9 -25.0761 2.00000 10 -25.0266 2.00000 11 -24.8734 2.00000 12 -24.8463 2.00000 13 -24.5791 2.00000 14 -24.5660 2.00000 15 -24.5107 2.00000 16 -24.5015 2.00000 17 -24.0994 2.00000 18 -24.0959 2.00000 19 -24.0656 2.00000 20 -24.0627 2.00000 21 -23.9376 2.00000 22 -23.8797 2.00000 23 -23.3944 2.00000 24 -23.3805 2.00000 25 -23.1682 2.00000 26 -23.1619 2.00000 27 -22.1553 2.00000 28 -22.1429 2.00000 29 -21.8744 2.00000 30 -21.8681 2.00000 31 -21.5681 2.00000 32 -21.5207 2.00000 33 -21.2570 2.00000 34 -21.2186 2.00000 35 -20.4648 2.00000 36 -20.4584 2.00000 37 -20.3467 2.00000 38 -20.3187 2.00000 39 -20.1486 2.00000 40 -20.0954 2.00000 41 -14.6360 2.00000 42 -14.4416 2.00000 43 -14.2401 2.00000 44 -14.2269 2.00000 45 -13.6432 2.00000 46 -13.5438 2.00000 47 -13.4008 2.00000 48 -13.3223 2.00000 49 -13.1556 2.00000 50 -13.0490 2.00000 51 -12.9130 2.00000 52 -12.8142 2.00000 53 -12.7082 2.00000 54 -12.3996 2.00000 55 -11.8417 2.00000 56 -11.8213 2.00000 57 -11.4904 2.00000 58 -11.4582 2.00000 59 -11.3633 2.00000 60 -11.2848 2.00000 61 -11.1900 2.00000 62 -11.1057 2.00000 63 -10.9964 2.00000 64 -10.9133 2.00000 65 -10.8538 2.00000 66 -10.8120 2.00000 67 -10.7405 2.00000 68 -10.7032 2.00000 69 -10.5697 2.00000 70 -10.4935 2.00000 71 -10.1631 2.00000 72 -10.1599 2.00000 73 -9.9664 2.00000 74 -9.9589 2.00000 75 -9.9557 2.00000 76 -9.8322 2.00000 77 -9.7582 2.00000 78 -9.7352 2.00000 79 -9.7068 2.00000 80 -9.6304 2.00000 81 -9.5024 2.00000 82 -9.4604 2.00000 83 -9.3951 2.00000 84 -9.3765 2.00000 85 -9.1532 2.00000 86 -8.8610 2.00000 87 -8.6576 2.00000 88 -8.6030 2.00000 89 -8.5686 2.00000 90 -8.4965 2.00000 91 -8.4342 2.00000 92 -8.3279 2.00000 93 -8.2572 2.00000 94 -8.1642 2.00000 95 -8.1103 2.00000 96 -8.1042 2.00000 97 -8.0826 2.00000 98 -8.0678 2.00000 99 -7.9729 2.00000 100 -7.9335 2.00000 101 -7.8923 2.00000 102 -7.8876 2.00000 103 -7.7993 2.00000 104 -7.7746 2.00000 105 -7.7409 2.00000 106 -7.6649 2.00000 107 -7.6045 2.00000 108 -7.5735 2.00000 109 -7.5398 2.00000 110 -7.4917 2.00000 111 -7.4834 2.00000 112 -7.4118 2.00000 113 -7.3603 2.00000 114 -7.3431 2.00000 115 -7.0236 2.00000 116 -6.9568 2.00000 117 -6.8537 2.00000 118 -6.8299 2.00000 119 -6.7594 2.00000 120 -6.6973 2.00000 121 -6.6803 2.00000 122 -6.6535 2.00000 123 -6.4563 2.00000 124 -6.4358 2.00000 125 -6.2428 2.00000 126 -6.1649 2.00000 127 -6.1275 2.00000 128 -6.0927 2.00000 129 -5.8913 2.00000 130 -5.8809 2.00000 131 -5.8624 2.00000 132 -5.8620 2.00000 133 -5.5498 2.00000 134 -5.5040 2.00000 135 -5.2405 2.00000 136 -5.2193 2.00000 137 -4.9447 2.00000 138 -4.8986 2.00000 139 -4.8335 2.00000 140 -4.7729 2.00000 141 -4.5247 2.00000 142 -4.4468 2.00000 143 -4.3656 2.00000 144 -4.3302 2.00000 145 -4.2630 2.00000 146 -4.2492 2.00000 147 -3.9747 2.00000 148 -3.9534 2.00000 149 -3.8767 2.00000 150 -3.8692 2.00000 151 -3.7890 2.00000 152 -3.7809 2.00000 153 -3.4657 2.00000 154 -3.4453 2.00000 155 -2.4920 2.00000 156 -2.4487 2.00000 157 -2.2807 2.00000 158 -2.2419 2.00000 159 -2.0499 1.93092 160 -2.0323 1.81301 161 -1.6612 0.00000 162 -0.8829 0.00000 163 -0.2203 0.00000 164 0.2299 0.00000 165 0.2329 0.00000 166 0.6353 0.00000 167 0.9571 0.00000 168 1.3101 0.00000 169 1.3968 0.00000 170 1.8809 0.00000 171 2.0625 0.00000 172 2.2375 0.00000 173 2.3722 0.00000 174 2.4706 0.00000 175 2.5782 0.00000 176 2.5969 0.00000 177 2.7362 0.00000 178 2.7928 0.00000 179 2.9547 0.00000 180 3.0432 0.00000 181 3.1090 0.00000 182 3.1996 0.00000 183 3.2093 0.00000 184 3.3377 0.00000 185 3.3793 0.00000 186 3.4759 0.00000 187 3.5202 0.00000 188 3.5585 0.00000 189 3.6382 0.00000 190 3.7414 0.00000 191 3.8725 0.00000 192 3.9045 0.00000 193 4.0420 0.00000 194 4.0424 0.00000 195 4.0987 0.00000 196 4.2481 0.00000 197 4.2981 0.00000 198 4.3953 0.00000 199 4.4079 0.00000 200 4.5085 0.00000 201 4.5384 0.00000 202 4.6173 0.00000 203 4.6799 0.00000 204 4.7411 0.00000 205 4.8504 0.00000 206 4.9650 0.00000 207 4.9651 0.00000 208 5.0756 0.00000 209 5.1156 0.00000 210 5.2961 0.00000 211 5.3052 0.00000 212 5.3467 0.00000 213 5.4091 0.00000 214 5.4599 0.00000 215 5.5102 0.00000 216 5.6357 0.00000 217 5.6490 0.00000 218 5.6577 0.00000 219 5.7185 0.00000 220 5.7800 0.00000 221 5.8987 0.00000 222 5.9144 0.00000 223 5.9467 0.00000 224 5.9834 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2893 2.00000 2 -28.2893 2.00000 3 -26.4297 2.00000 4 -26.4297 2.00000 5 -25.7061 2.00000 6 -25.7061 2.00000 7 -25.5789 2.00000 8 -25.5789 2.00000 9 -25.0496 2.00000 10 -25.0496 2.00000 11 -24.8335 2.00000 12 -24.8335 2.00000 13 -24.5480 2.00000 14 -24.5480 2.00000 15 -24.5068 2.00000 16 -24.5067 2.00000 17 -24.1218 2.00000 18 -24.1218 2.00000 19 -24.0783 2.00000 20 -24.0783 2.00000 21 -23.9314 2.00000 22 -23.9314 2.00000 23 -23.3815 2.00000 24 -23.3815 2.00000 25 -23.1699 2.00000 26 -23.1699 2.00000 27 -22.1517 2.00000 28 -22.1517 2.00000 29 -21.8523 2.00000 30 -21.8522 2.00000 31 -21.5588 2.00000 32 -21.5588 2.00000 33 -21.2421 2.00000 34 -21.2421 2.00000 35 -20.4717 2.00000 36 -20.4716 2.00000 37 -20.3111 2.00000 38 -20.3111 2.00000 39 -20.1307 2.00000 40 -20.1306 2.00000 41 -14.4841 2.00000 42 -14.4841 2.00000 43 -14.2335 2.00000 44 -14.2335 2.00000 45 -13.5366 2.00000 46 -13.5366 2.00000 47 -13.3331 2.00000 48 -13.3331 2.00000 49 -13.0211 2.00000 50 -13.0211 2.00000 51 -12.9056 2.00000 52 -12.9056 2.00000 53 -12.6987 2.00000 54 -12.6987 2.00000 55 -11.6404 2.00000 56 -11.6404 2.00000 57 -11.5252 2.00000 58 -11.5252 2.00000 59 -11.4498 2.00000 60 -11.4498 2.00000 61 -11.3178 2.00000 62 -11.3178 2.00000 63 -10.9231 2.00000 64 -10.9231 2.00000 65 -10.8102 2.00000 66 -10.8101 2.00000 67 -10.7410 2.00000 68 -10.7410 2.00000 69 -10.6407 2.00000 70 -10.6407 2.00000 71 -10.1236 2.00000 72 -10.1236 2.00000 73 -10.0107 2.00000 74 -10.0106 2.00000 75 -9.8478 2.00000 76 -9.8478 2.00000 77 -9.6534 2.00000 78 -9.6534 2.00000 79 -9.6100 2.00000 80 -9.6100 2.00000 81 -9.5468 2.00000 82 -9.5468 2.00000 83 -9.4495 2.00000 84 -9.4494 2.00000 85 -9.0229 2.00000 86 -9.0229 2.00000 87 -8.6075 2.00000 88 -8.6075 2.00000 89 -8.4948 2.00000 90 -8.4948 2.00000 91 -8.3189 2.00000 92 -8.3189 2.00000 93 -8.2756 2.00000 94 -8.2755 2.00000 95 -8.1167 2.00000 96 -8.1167 2.00000 97 -8.0325 2.00000 98 -8.0325 2.00000 99 -7.9511 2.00000 100 -7.9511 2.00000 101 -7.8390 2.00000 102 -7.8390 2.00000 103 -7.7378 2.00000 104 -7.7378 2.00000 105 -7.6417 2.00000 106 -7.6417 2.00000 107 -7.6191 2.00000 108 -7.6191 2.00000 109 -7.5725 2.00000 110 -7.5725 2.00000 111 -7.4097 2.00000 112 -7.4097 2.00000 113 -7.3517 2.00000 114 -7.3517 2.00000 115 -7.0762 2.00000 116 -7.0762 2.00000 117 -6.8298 2.00000 118 -6.8298 2.00000 119 -6.7317 2.00000 120 -6.7317 2.00000 121 -6.6712 2.00000 122 -6.6711 2.00000 123 -6.4766 2.00000 124 -6.4765 2.00000 125 -6.1780 2.00000 126 -6.1780 2.00000 127 -6.0533 2.00000 128 -6.0533 2.00000 129 -5.8808 2.00000 130 -5.8808 2.00000 131 -5.8274 2.00000 132 -5.8274 2.00000 133 -5.4898 2.00000 134 -5.4898 2.00000 135 -5.2565 2.00000 136 -5.2565 2.00000 137 -4.9003 2.00000 138 -4.9003 2.00000 139 -4.7425 2.00000 140 -4.7425 2.00000 141 -4.5073 2.00000 142 -4.5073 2.00000 143 -4.3791 2.00000 144 -4.3791 2.00000 145 -4.2573 2.00000 146 -4.2572 2.00000 147 -3.9612 2.00000 148 -3.9611 2.00000 149 -3.8625 2.00000 150 -3.8624 2.00000 151 -3.7931 2.00000 152 -3.7931 2.00000 153 -3.4587 2.00000 154 -3.4587 2.00000 155 -2.4719 2.00000 156 -2.4719 2.00000 157 -2.2650 2.00000 158 -2.2649 2.00000 159 -2.0384 1.86490 160 -2.0382 1.86324 161 -1.6219 0.00000 162 -1.6219 0.00000 163 0.3210 0.00000 164 0.3210 0.00000 165 0.7227 0.00000 166 0.7227 0.00000 167 1.2767 0.00000 168 1.2767 0.00000 169 1.4107 0.00000 170 1.4107 0.00000 171 1.7302 0.00000 172 1.7302 0.00000 173 2.4287 0.00000 174 2.4288 0.00000 175 2.5347 0.00000 176 2.5348 0.00000 177 2.7449 0.00000 178 2.7449 0.00000 179 2.9121 0.00000 180 2.9121 0.00000 181 3.0957 0.00000 182 3.0958 0.00000 183 3.2389 0.00000 184 3.2389 0.00000 185 3.3957 0.00000 186 3.3957 0.00000 187 3.5483 0.00000 188 3.5483 0.00000 189 3.8542 0.00000 190 3.8543 0.00000 191 3.9627 0.00000 192 3.9627 0.00000 193 4.1357 0.00000 194 4.1357 0.00000 195 4.2538 0.00000 196 4.2538 0.00000 197 4.3575 0.00000 198 4.3575 0.00000 199 4.4462 0.00000 200 4.4462 0.00000 201 4.6218 0.00000 202 4.6220 0.00000 203 4.7092 0.00000 204 4.7095 0.00000 205 4.8685 0.00000 206 4.8686 0.00000 207 4.9834 0.00000 208 4.9834 0.00000 209 5.1116 0.00000 210 5.1116 0.00000 211 5.2445 0.00000 212 5.2446 0.00000 213 5.3494 0.00000 214 5.3498 0.00000 215 5.4508 0.00000 216 5.4509 0.00000 217 5.5712 0.00000 218 5.5712 0.00000 219 5.7038 0.00000 220 5.7040 0.00000 221 5.8311 0.00000 222 5.8312 0.00000 223 5.9605 0.00000 224 5.9606 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2878 2.00000 2 -28.2864 2.00000 3 -26.4301 2.00000 4 -26.4289 2.00000 5 -25.7245 2.00000 6 -25.6769 2.00000 7 -25.6057 2.00000 8 -25.5659 2.00000 9 -25.0817 2.00000 10 -25.0083 2.00000 11 -24.9138 2.00000 12 -24.7912 2.00000 13 -24.6074 2.00000 14 -24.5692 2.00000 15 -24.5064 2.00000 16 -24.5058 2.00000 17 -24.1023 2.00000 18 -24.0968 2.00000 19 -24.0647 2.00000 20 -24.0582 2.00000 21 -23.9169 2.00000 22 -23.8958 2.00000 23 -23.3906 2.00000 24 -23.3839 2.00000 25 -23.1713 2.00000 26 -23.1592 2.00000 27 -22.1515 2.00000 28 -22.1476 2.00000 29 -21.8797 2.00000 30 -21.8659 2.00000 31 -21.5584 2.00000 32 -21.5186 2.00000 33 -21.2697 2.00000 34 -21.2138 2.00000 35 -20.4630 2.00000 36 -20.4604 2.00000 37 -20.3564 2.00000 38 -20.3069 2.00000 39 -20.1533 2.00000 40 -20.0925 2.00000 41 -14.6027 2.00000 42 -14.4972 2.00000 43 -14.2441 2.00000 44 -14.2243 2.00000 45 -13.6630 2.00000 46 -13.4482 2.00000 47 -13.3762 2.00000 48 -13.3445 2.00000 49 -13.1259 2.00000 50 -13.0059 2.00000 51 -12.9184 2.00000 52 -12.9030 2.00000 53 -12.6626 2.00000 54 -12.6199 2.00000 55 -11.7132 2.00000 56 -11.6280 2.00000 57 -11.5011 2.00000 58 -11.4984 2.00000 59 -11.4727 2.00000 60 -11.2952 2.00000 61 -11.1757 2.00000 62 -11.1451 2.00000 63 -10.9638 2.00000 64 -10.8799 2.00000 65 -10.8655 2.00000 66 -10.8144 2.00000 67 -10.7341 2.00000 68 -10.6799 2.00000 69 -10.6592 2.00000 70 -10.5250 2.00000 71 -10.1490 2.00000 72 -10.1332 2.00000 73 -9.9761 2.00000 74 -9.9653 2.00000 75 -9.9139 2.00000 76 -9.8632 2.00000 77 -9.7528 2.00000 78 -9.6857 2.00000 79 -9.6731 2.00000 80 -9.6041 2.00000 81 -9.5618 2.00000 82 -9.4555 2.00000 83 -9.4202 2.00000 84 -9.3503 2.00000 85 -9.0832 2.00000 86 -9.0795 2.00000 87 -8.6576 2.00000 88 -8.5657 2.00000 89 -8.5281 2.00000 90 -8.5169 2.00000 91 -8.4021 2.00000 92 -8.3763 2.00000 93 -8.1992 2.00000 94 -8.1950 2.00000 95 -8.1660 2.00000 96 -8.0749 2.00000 97 -8.0569 2.00000 98 -8.0349 2.00000 99 -7.9839 2.00000 100 -7.9657 2.00000 101 -7.8852 2.00000 102 -7.8723 2.00000 103 -7.7421 2.00000 104 -7.7387 2.00000 105 -7.6728 2.00000 106 -7.6362 2.00000 107 -7.5938 2.00000 108 -7.5768 2.00000 109 -7.5613 2.00000 110 -7.5052 2.00000 111 -7.4811 2.00000 112 -7.4232 2.00000 113 -7.3861 2.00000 114 -7.3292 2.00000 115 -7.1445 2.00000 116 -7.0338 2.00000 117 -6.8836 2.00000 118 -6.7812 2.00000 119 -6.7605 2.00000 120 -6.7108 2.00000 121 -6.6705 2.00000 122 -6.6319 2.00000 123 -6.4699 2.00000 124 -6.3383 2.00000 125 -6.2148 2.00000 126 -6.2048 2.00000 127 -6.1509 2.00000 128 -6.1207 2.00000 129 -5.9005 2.00000 130 -5.8957 2.00000 131 -5.8601 2.00000 132 -5.8350 2.00000 133 -5.5806 2.00000 134 -5.4628 2.00000 135 -5.2245 2.00000 136 -5.2237 2.00000 137 -4.9283 2.00000 138 -4.9091 2.00000 139 -4.7992 2.00000 140 -4.7921 2.00000 141 -4.5061 2.00000 142 -4.4857 2.00000 143 -4.3620 2.00000 144 -4.3485 2.00000 145 -4.2670 2.00000 146 -4.2290 2.00000 147 -3.9757 2.00000 148 -3.9490 2.00000 149 -3.8923 2.00000 150 -3.8550 2.00000 151 -3.8095 2.00000 152 -3.7758 2.00000 153 -3.4644 2.00000 154 -3.4392 2.00000 155 -2.5095 2.00000 156 -2.4451 2.00000 157 -2.2730 2.00000 158 -2.2378 2.00000 159 -2.0451 1.90740 160 -2.0346 1.83389 161 -1.3258 0.00000 162 -1.3030 0.00000 163 -0.2874 0.00000 164 -0.1588 0.00000 165 0.7023 0.00000 166 0.7738 0.00000 167 1.2133 0.00000 168 1.4060 0.00000 169 1.6476 0.00000 170 1.7234 0.00000 171 1.8940 0.00000 172 1.8964 0.00000 173 2.4229 0.00000 174 2.4786 0.00000 175 2.5617 0.00000 176 2.5675 0.00000 177 2.7616 0.00000 178 2.7857 0.00000 179 2.8841 0.00000 180 2.9198 0.00000 181 3.0517 0.00000 182 3.1540 0.00000 183 3.2675 0.00000 184 3.2874 0.00000 185 3.3550 0.00000 186 3.4221 0.00000 187 3.5616 0.00000 188 3.5804 0.00000 189 3.6411 0.00000 190 3.7677 0.00000 191 3.8999 0.00000 192 3.9364 0.00000 193 3.9823 0.00000 194 4.0539 0.00000 195 4.1561 0.00000 196 4.2053 0.00000 197 4.2861 0.00000 198 4.3156 0.00000 199 4.5144 0.00000 200 4.5905 0.00000 201 4.6261 0.00000 202 4.7049 0.00000 203 4.7927 0.00000 204 4.8380 0.00000 205 4.9045 0.00000 206 4.9877 0.00000 207 5.0058 0.00000 208 5.0958 0.00000 209 5.1071 0.00000 210 5.1314 0.00000 211 5.2626 0.00000 212 5.2668 0.00000 213 5.4042 0.00000 214 5.4370 0.00000 215 5.4692 0.00000 216 5.5810 0.00000 217 5.6225 0.00000 218 5.6420 0.00000 219 5.6806 0.00000 220 5.7089 0.00000 221 5.7535 0.00000 222 5.8276 0.00000 223 5.9006 0.00000 224 5.9778 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.004 9.681 30.952 0.002 0.011 -0.007 0.004 0.024 -0.014 0.000 0.002 6.919 0.001 -0.001 10.352 0.002 -0.001 0.002 0.011 0.001 6.920 0.001 0.002 10.353 0.001 -0.001 -0.007 -0.001 0.001 6.919 -0.001 0.001 10.351 0.001 0.004 10.352 0.002 -0.001 14.569 0.002 -0.002 0.006 0.024 0.002 10.353 0.001 0.002 14.571 0.003 -0.004 -0.014 -0.001 0.001 10.351 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.008 0.001 0.000 0.001 0.001 -0.001 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.007 -0.044 0.024 0.001 0.005 -0.004 0.009 0.005 -0.008 -0.013 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.007 -0.000 0.096 0.001 0.005 -0.010 -0.000 -0.001 0.002 0.001 0.003 -0.001 -0.008 -0.044 0.001 0.001 0.100 -0.007 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.018 -0.011 0.024 -0.002 0.005 -0.007 0.115 -0.001 0.001 -0.013 -0.009 -0.001 0.010 -0.020 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.001 0.002 -0.001 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.013 0.001 -0.001 0.018 -0.020 0.000 -0.002 0.002 0.009 0.004 -0.012 0.042 -0.005 0.017 -0.001 -0.008 -0.011 0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289700 Edisp (eV): -5.13855 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78024.67870 78004.42022-84551.13147 -145.13504 650.59105 53.58185 Hartree 82769.15255 83020.33088-77041.67247 -91.39885 311.90698 82.48285 E(xc) -1469.17549 -1470.67800 -1472.35486 -0.54496 1.68394 -0.21288 Local ************************157265.95650 231.49232 -879.66120 -154.72392 n-local -844.39539 -840.53816 -849.16778 -0.07796 3.59941 0.59234 augment 204.08831 214.09101 217.40929 0.20740 -5.41412 1.31579 Kinetic 6026.70336 6158.57075 6219.62625 4.43764 -80.24789 17.95122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.57662 -6.69812 -5.85554 0.02274 0.17383 -0.00060 ------------------------------------------------------------------------------------- Total 2.16069 -0.37933 -4.45142 -0.99672 2.63200 0.98665 in kB 1.86511 -0.32744 -3.84248 -0.86037 2.27195 0.85168 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.660E+01 -.347E+01 0.144E+03 -.582E+01 0.322E+01 -.145E+03 -.861E+00 0.233E+00 0.149E+01 0.138E-03 -.789E-03 -.653E-04 0.661E+01 -.347E+01 0.144E+03 -.582E+01 0.322E+01 -.145E+03 -.861E+00 0.233E+00 0.149E+01 -.132E-03 0.107E-02 0.224E-03 0.244E+01 -.500E-01 -.277E+03 -.290E+01 0.250E-01 0.276E+03 0.503E+00 -.139E+00 0.174E+01 -.315E-04 0.132E-03 0.245E-02 0.244E+01 -.500E-01 -.277E+03 -.290E+01 0.250E-01 0.276E+03 0.503E+00 -.139E+00 0.174E+01 -.344E-04 0.178E-03 0.247E-02 -.411E+00 -.206E+02 -.294E+03 0.154E+00 0.225E+02 0.289E+03 0.374E+00 -.173E+01 0.497E+01 -.471E-03 -.312E-03 0.839E-02 0.581E+01 0.117E+02 0.989E+03 -.718E+01 -.137E+02 -.995E+03 0.154E+01 0.233E+01 0.637E+01 -.215E-03 -.159E-02 -.339E-03 -.411E+00 -.206E+02 -.294E+03 0.154E+00 0.225E+02 0.289E+03 0.374E+00 -.173E+01 0.497E+01 -.406E-03 0.115E-04 0.890E-02 0.581E+01 0.117E+02 0.989E+03 -.718E+01 -.137E+02 -.995E+03 0.154E+01 0.233E+01 0.637E+01 0.577E-03 0.307E-03 -.944E-02 -.192E+03 0.106E+03 -.239E+03 0.228E+03 -.127E+03 0.234E+03 -.355E+02 0.205E+02 0.545E+01 -.720E-03 0.222E-03 0.831E-02 0.207E+03 -.168E+03 0.108E+04 -.238E+03 0.199E+03 -.110E+04 0.304E+02 -.311E+02 0.127E+02 -.983E-03 -.156E-02 -.809E-02 -.192E+03 0.106E+03 -.239E+03 0.228E+03 -.127E+03 0.234E+03 -.355E+02 0.205E+02 0.545E+01 -.707E-03 0.213E-03 0.773E-02 0.207E+03 -.168E+03 0.108E+04 -.238E+03 0.199E+03 -.110E+04 0.304E+02 -.311E+02 0.127E+02 -.476E-02 0.501E-02 -.649E-02 -.721E+01 -.918E+02 -.823E+03 0.762E+01 0.105E+03 0.857E+03 -.487E+00 -.129E+02 -.347E+02 -.220E-03 -.655E-03 0.873E-02 0.607E+01 0.213E+03 0.128E+04 -.718E+01 -.250E+03 -.132E+04 0.111E+01 0.373E+02 0.392E+02 -.730E-03 -.724E-02 -.119E-01 -.721E+01 -.918E+02 -.823E+03 0.762E+01 0.105E+03 0.857E+03 -.487E+00 -.129E+02 -.347E+02 -.201E-03 -.443E-03 0.887E-02 0.607E+01 0.213E+03 0.128E+04 -.718E+01 -.250E+03 -.132E+04 0.111E+01 0.373E+02 0.392E+02 -.354E-03 -.154E-04 -.118E-01 -.414E+01 -.183E+03 0.110E+03 0.442E+01 0.217E+03 -.147E+03 -.192E+00 -.336E+02 0.368E+02 -.167E-03 -.758E-03 0.774E-02 0.584E+02 0.123E+03 0.513E+03 -.646E+02 -.138E+03 -.484E+03 0.608E+01 0.153E+02 -.297E+02 -.173E-03 -.454E-02 0.438E-02 -.415E+01 -.183E+03 0.110E+03 0.442E+01 0.217E+03 -.147E+03 -.192E+00 -.336E+02 0.368E+02 -.134E-04 0.396E-03 0.813E-02 0.584E+02 0.123E+03 0.513E+03 -.646E+02 -.138E+03 -.484E+03 0.608E+01 0.153E+02 -.297E+02 0.976E-03 0.190E-02 -.329E-02 0.180E+03 0.126E+03 -.220E+03 -.213E+03 -.151E+03 0.212E+03 0.323E+02 0.256E+02 0.840E+01 0.260E-03 -.277E-03 0.797E-02 -.254E+03 -.854E+02 0.102E+04 0.290E+03 0.102E+03 -.103E+04 -.362E+02 -.173E+02 0.537E+01 0.506E-02 0.351E-02 -.649E-02 0.180E+03 0.126E+03 -.220E+03 -.213E+03 -.151E+03 0.212E+03 0.323E+02 0.256E+02 0.840E+01 0.352E-03 -.329E-03 0.869E-02 -.254E+03 -.854E+02 0.102E+04 0.290E+03 0.102E+03 -.103E+04 -.362E+02 -.173E+02 0.537E+01 0.917E-03 -.498E-03 -.845E-02 -.217E+02 -.247E+02 0.227E+03 0.499E+01 0.256E+02 -.263E+03 0.168E+02 -.733E+00 0.354E+02 -.106E-02 -.173E-02 0.370E-02 0.322E+02 0.360E+02 0.562E+03 -.270E+02 -.469E+02 -.534E+03 -.518E+01 0.107E+02 -.280E+02 0.867E-03 -.318E-02 -.125E-02 -.217E+02 -.247E+02 0.227E+03 0.499E+01 0.256E+02 -.263E+03 0.168E+02 -.733E+00 0.354E+02 -.622E-03 0.626E-03 0.271E-02 0.322E+02 0.360E+02 0.562E+03 -.270E+02 -.469E+02 -.534E+03 -.518E+01 0.107E+02 -.280E+02 -.252E-02 0.505E-02 0.698E-03 -.276E+02 0.476E+02 0.691E+02 0.641E+02 -.692E+02 -.659E+02 -.366E+02 0.217E+02 -.330E+01 -.753E-04 0.123E-02 0.450E-02 0.439E+02 -.672E+02 0.784E+03 -.717E+02 0.789E+02 -.778E+03 0.279E+02 -.116E+02 -.614E+01 0.140E-02 0.618E-02 -.366E-02 -.276E+02 0.476E+02 0.691E+02 0.641E+02 -.692E+02 -.659E+02 -.366E+02 0.217E+02 -.330E+01 0.321E-03 -.781E-03 0.458E-02 0.439E+02 -.672E+02 0.784E+03 -.717E+02 0.789E+02 -.778E+03 0.279E+02 -.116E+02 -.614E+01 -.157E-02 -.514E-02 -.340E-02 0.465E+02 -.128E+02 0.202E+03 -.675E+02 0.279E+02 -.174E+03 0.206E+02 -.151E+02 -.280E+02 0.119E-02 -.761E-03 0.192E-03 -.434E+02 -.602E+01 0.500E+03 0.275E+02 -.994E+01 -.476E+03 0.159E+02 0.159E+02 -.249E+02 0.138E-02 -.491E-03 0.318E-02 0.465E+02 -.128E+02 0.202E+03 -.675E+02 0.279E+02 -.174E+03 0.206E+02 -.151E+02 -.280E+02 0.129E-02 0.798E-03 0.508E-02 -.434E+02 -.602E+01 0.500E+03 0.275E+02 -.994E+01 -.476E+03 0.159E+02 0.159E+02 -.249E+02 -.823E-03 0.102E-02 -.150E-02 0.378E+00 -.160E+01 -.754E+03 -.130E+02 0.491E+01 0.782E+03 0.125E+02 -.318E+01 -.276E+02 -.307E-03 -.388E-03 0.854E-02 -.219E+02 0.965E+00 -.109E+04 0.851E+01 0.301E+02 0.111E+04 0.135E+02 -.311E+02 -.236E+02 0.666E-03 -.145E-02 0.508E-02 0.378E+00 -.160E+01 -.754E+03 -.130E+02 0.491E+01 0.782E+03 0.125E+02 -.318E+01 -.276E+02 -.296E-03 -.197E-03 0.845E-02 -.219E+02 0.965E+00 -.109E+04 0.851E+01 0.301E+02 0.111E+04 0.135E+02 -.311E+02 -.236E+02 0.667E-03 -.142E-02 0.514E-02 0.122E+02 -.121E+02 -.772E+03 0.218E+01 0.162E+02 0.800E+03 -.142E+02 -.397E+01 -.276E+02 0.450E-03 0.219E-03 0.764E-02 -.241E+02 0.502E+01 -.103E+04 0.595E+02 0.712E+01 0.103E+04 -.353E+02 -.121E+02 -.166E+01 -.104E-02 0.766E-03 0.781E-02 0.122E+02 -.121E+02 -.772E+03 0.218E+01 0.162E+02 0.800E+03 -.142E+02 -.397E+01 -.276E+02 0.466E-03 0.210E-04 0.774E-02 -.241E+02 0.502E+01 -.103E+04 0.595E+02 0.712E+01 0.103E+04 -.353E+02 -.121E+02 -.166E+01 -.105E-02 0.759E-03 0.774E-02 0.192E+02 -.561E+02 -.107E+04 -.200E+02 0.739E+02 0.104E+04 0.898E+00 -.178E+02 0.378E+02 -.108E-02 -.135E-03 0.882E-02 0.185E+01 0.947E+01 -.464E+03 -.573E+00 -.411E+01 0.492E+03 -.148E+01 -.543E+01 -.283E+02 0.451E-03 0.669E-03 0.907E-02 0.192E+02 -.561E+02 -.107E+04 -.200E+02 0.739E+02 0.104E+04 0.898E+00 -.178E+02 0.378E+02 -.107E-02 -.173E-03 0.882E-02 0.185E+01 0.947E+01 -.464E+03 -.573E+00 -.411E+01 0.492E+03 -.148E+01 -.543E+01 -.283E+02 0.493E-03 0.467E-03 0.869E-02 0.250E+01 -.429E+02 -.343E+02 -.402E+01 0.480E+02 0.403E+02 0.154E+01 -.522E+01 -.611E+01 -.122E-03 -.105E-03 0.907E-03 0.433E+01 0.196E+02 0.171E+03 -.241E+01 -.227E+02 -.177E+03 -.189E+01 0.319E+01 0.508E+01 0.433E-03 -.826E-03 -.103E-02 0.250E+01 -.429E+02 -.343E+02 -.402E+01 0.480E+02 0.403E+02 0.154E+01 -.522E+01 -.611E+01 -.922E-04 0.608E-04 0.709E-03 0.434E+01 0.196E+02 0.171E+03 -.241E+01 -.227E+02 -.177E+03 -.189E+01 0.319E+01 0.508E+01 -.918E-03 0.101E-02 -.777E-05 -.579E+02 0.307E+02 0.128E+02 0.644E+02 -.355E+02 -.106E+02 -.650E+01 0.475E+01 -.209E+01 -.117E-03 -.240E-03 0.604E-03 0.349E+02 -.237E+02 0.126E+03 -.397E+02 0.289E+02 -.128E+03 0.464E+01 -.513E+01 0.198E+01 0.124E-03 -.854E-03 0.864E-04 -.579E+02 0.307E+02 0.128E+02 0.644E+02 -.355E+02 -.106E+02 -.650E+01 0.475E+01 -.209E+01 -.272E-04 0.163E-03 0.522E-03 0.349E+02 -.237E+02 0.126E+03 -.397E+02 0.289E+02 -.128E+03 0.464E+01 -.513E+01 0.198E+01 -.314E-03 0.846E-03 -.525E-03 0.639E+02 0.266E+02 0.469E+02 -.709E+02 -.296E+02 -.492E+02 0.722E+01 0.305E+01 0.240E+01 -.993E-04 0.148E-03 0.584E-03 -.409E+02 -.250E+02 0.122E+03 0.475E+02 0.288E+02 -.121E+03 -.656E+01 -.371E+01 -.355E+00 0.427E-03 0.835E-03 -.843E-03 0.639E+02 0.266E+02 0.469E+02 -.709E+02 -.296E+02 -.492E+02 0.722E+01 0.305E+01 0.240E+01 -.417E-04 -.249E-03 0.569E-03 -.409E+02 -.250E+02 0.122E+03 0.475E+02 0.288E+02 -.121E+03 -.656E+01 -.371E+01 -.355E+00 -.502E-03 -.900E-03 -.160E-03 0.178E+02 -.579E+02 -.100E+02 -.191E+02 0.653E+02 0.125E+02 0.134E+01 -.760E+01 -.251E+01 0.351E-05 0.266E-03 0.899E-03 -.159E+02 0.274E+02 0.184E+03 0.170E+02 -.336E+02 -.188E+03 -.108E+01 0.615E+01 0.403E+01 0.479E-03 0.180E-02 -.789E-03 0.178E+02 -.579E+02 -.100E+02 -.191E+02 0.653E+02 0.125E+02 0.134E+01 -.760E+01 -.251E+01 0.520E-04 0.451E-04 0.107E-02 -.159E+02 0.274E+02 0.184E+03 0.170E+02 -.336E+02 -.188E+03 -.108E+01 0.615E+01 0.403E+01 -.263E-03 -.100E-02 -.104E-02 -.683E+02 -.465E+01 0.633E+02 0.765E+02 0.425E+01 -.652E+02 -.787E+01 0.262E+00 0.187E+01 0.161E-03 -.138E-03 -.121E-03 -.210E+01 -.232E+01 0.165E+03 -.877E+00 0.292E+01 -.170E+03 0.291E+01 -.525E+00 0.529E+01 0.777E-03 -.194E-03 0.298E-03 -.683E+02 -.465E+01 0.633E+02 0.765E+02 0.425E+01 -.652E+02 -.787E+01 0.262E+00 0.187E+01 0.363E-03 0.146E-03 0.707E-03 -.209E+01 -.232E+01 0.165E+03 -.877E+00 0.292E+01 -.170E+03 0.291E+01 -.525E+00 0.529E+01 -.450E-03 0.150E-03 -.123E-02 0.295E+02 0.370E+02 0.834E+02 -.319E+02 -.416E+02 -.875E+02 0.244E+01 0.458E+01 0.404E+01 -.273E-04 -.243E-03 -.593E-03 -.609E+02 -.407E+02 0.997E+02 0.677E+02 0.451E+02 -.100E+03 -.679E+01 -.436E+01 0.691E+00 0.137E-03 0.165E-03 0.196E-03 0.295E+02 0.370E+02 0.834E+02 -.319E+02 -.416E+02 -.875E+02 0.244E+01 0.458E+01 0.404E+01 -.128E-03 -.368E-03 0.508E-03 -.609E+02 -.407E+02 0.997E+02 0.677E+02 0.451E+02 -.100E+03 -.679E+01 -.436E+01 0.691E+00 0.828E-04 0.274E-04 -.381E-03 0.742E+01 -.144E+02 -.473E+02 -.863E+01 0.180E+02 0.423E+02 0.142E+01 -.367E+01 0.509E+01 -.153E-03 0.125E-04 0.130E-02 0.226E+02 0.789E+02 -.179E+03 -.249E+02 -.866E+02 0.179E+03 0.238E+01 0.781E+01 -.174E+00 0.188E-03 -.222E-03 0.111E-02 0.742E+01 -.144E+02 -.473E+02 -.863E+01 0.180E+02 0.423E+02 0.142E+01 -.367E+01 0.509E+01 -.152E-03 0.525E-04 0.126E-02 0.226E+02 0.789E+02 -.179E+03 -.249E+02 -.866E+02 0.179E+03 0.238E+01 0.781E+01 -.174E+00 0.188E-03 -.224E-03 0.112E-02 -.421E+02 0.182E+02 -.957E+02 0.475E+02 -.222E+02 0.940E+02 -.533E+01 0.404E+01 0.179E+01 0.137E-03 -.235E-03 0.132E-02 -.582E+02 0.146E+01 -.130E+03 0.643E+02 -.116E+01 0.125E+03 -.619E+01 -.330E+00 0.473E+01 0.354E-04 -.146E-03 0.978E-03 -.421E+02 0.182E+02 -.957E+02 0.475E+02 -.222E+02 0.940E+02 -.533E+01 0.404E+01 0.179E+01 0.141E-03 -.194E-03 0.132E-02 -.582E+02 0.146E+01 -.130E+03 0.643E+02 -.116E+01 0.125E+03 -.619E+01 -.330E+00 0.473E+01 0.365E-04 -.138E-03 0.994E-03 0.474E+02 0.182E+02 -.106E+03 -.538E+02 -.224E+02 0.105E+03 0.620E+01 0.405E+01 0.144E+01 0.660E-05 0.321E-04 0.130E-02 0.682E+02 -.176E+02 -.223E+03 -.753E+02 0.193E+02 0.228E+03 0.694E+01 -.162E+01 -.445E+01 -.147E-03 0.125E-03 0.129E-02 0.474E+02 0.182E+02 -.106E+03 -.538E+02 -.224E+02 0.105E+03 0.620E+01 0.405E+01 0.144E+01 0.712E-05 -.752E-05 0.131E-02 0.682E+02 -.176E+02 -.223E+03 -.753E+02 0.193E+02 0.228E+03 0.694E+01 -.162E+01 -.445E+01 -.145E-03 0.122E-03 0.128E-02 -.219E+01 -.203E+02 -.510E+02 0.330E+01 0.245E+02 0.459E+02 -.123E+01 -.415E+01 0.530E+01 0.571E-04 0.757E-04 0.137E-02 0.545E+01 0.446E+02 -.123E+03 -.706E+01 -.503E+02 0.118E+03 0.163E+01 0.563E+01 0.422E+01 -.698E-04 -.941E-04 0.112E-02 -.219E+01 -.203E+02 -.510E+02 0.330E+01 0.245E+02 0.459E+02 -.123E+01 -.415E+01 0.530E+01 0.620E-04 0.336E-04 0.141E-02 0.545E+01 0.446E+02 -.123E+03 -.706E+01 -.503E+02 0.118E+03 0.163E+01 0.563E+01 0.422E+01 -.686E-04 -.879E-04 0.110E-02 0.675E+02 0.296E+01 -.234E+03 -.738E+02 -.349E+01 0.239E+03 0.636E+01 0.584E+00 -.515E+01 0.264E-04 0.702E-04 0.118E-02 0.398E+02 0.394E+01 -.104E+02 -.462E+02 -.458E+01 0.590E+01 0.653E+01 0.565E+00 0.441E+01 -.556E-04 0.122E-03 0.139E-02 0.675E+02 0.296E+01 -.234E+03 -.738E+02 -.349E+01 0.239E+03 0.636E+01 0.584E+00 -.515E+01 0.268E-04 0.664E-04 0.118E-02 0.398E+02 0.394E+01 -.104E+02 -.462E+02 -.458E+01 0.590E+01 0.653E+01 0.565E+00 0.441E+01 -.432E-04 0.768E-04 0.130E-02 -.672E+02 0.154E+02 -.228E+03 0.739E+02 -.178E+02 0.231E+03 -.680E+01 0.234E+01 -.396E+01 -.179E-03 0.340E-04 0.128E-02 -.316E+02 0.151E+02 -.155E+02 0.378E+02 -.172E+02 0.113E+02 -.620E+01 0.201E+01 0.407E+01 0.151E-03 -.407E-04 0.134E-02 -.672E+02 0.154E+02 -.228E+03 0.739E+02 -.178E+02 0.231E+03 -.680E+01 0.234E+01 -.396E+01 -.179E-03 0.383E-04 0.128E-02 -.316E+02 0.151E+02 -.155E+02 0.378E+02 -.172E+02 0.113E+02 -.620E+01 0.201E+01 0.407E+01 0.150E-03 -.774E-05 0.144E-02 ----------------------------------------------------------------------------------------------- -.188E+02 0.708E+02 0.723E+02 -.753E-12 -.270E-12 -.452E-11 0.188E+02 -.708E+02 -.724E+02 -.397E-02 -.410E-02 0.166E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10097 -0.11174 15.13063 -0.063080 -0.005887 0.074715 3.50426 4.83855 15.13063 -0.063080 -0.005887 0.074715 6.76798 9.16285 21.15913 0.049904 -0.178995 0.200751 3.16275 4.21256 21.15913 0.049904 -0.178995 0.200751 3.15379 8.05414 18.81019 0.135089 0.155392 -0.438615 3.87143 1.74579 12.53228 0.161118 0.333764 0.365399 6.75902 3.10384 18.81019 0.135089 0.155392 -0.438615 0.26619 6.69608 12.53228 0.161118 0.333764 0.365399 0.80745 2.29059 18.75538 0.016316 -0.052278 0.139737 6.44596 7.75074 12.38192 0.061356 -0.180438 -0.059333 4.41269 7.24089 18.75538 0.016316 -0.052278 0.139737 2.84072 2.80044 12.38192 0.061356 -0.180438 -0.059333 3.08650 8.70880 20.20064 -0.065310 -0.088691 -0.091721 3.84007 0.73596 11.50848 -0.004260 -0.190188 -0.152320 6.69173 3.75851 20.20064 -0.065310 -0.088691 -0.091721 0.23484 5.68625 11.50848 -0.004260 -0.190188 -0.152320 3.14511 9.05209 17.75883 0.068660 0.127482 0.284315 3.64437 1.07651 13.93425 -0.111688 -0.008347 -0.174760 6.75034 4.10179 17.75883 0.068660 0.127482 0.284315 0.03913 6.02680 13.93425 -0.111688 -0.008347 -0.174760 1.99580 7.12009 18.70257 -0.152668 -0.043005 0.036570 5.23064 2.41396 12.64787 -0.136640 -0.159943 -0.053418 5.60103 2.16979 18.70257 -0.152668 -0.043005 0.036570 1.62541 7.36426 12.64787 -0.136640 -0.159943 -0.053418 1.35769 0.76766 16.36502 0.078242 0.165737 0.084555 5.37918 8.99187 14.33321 0.118204 -0.145476 0.060209 4.96293 5.71795 16.36502 0.078242 0.165737 0.084555 1.77394 4.04158 14.33321 0.118204 -0.145476 0.060209 2.27394 4.87710 16.97764 -0.196174 0.104999 -0.111766 4.82137 4.81399 13.65688 0.131731 0.107044 0.033453 5.87917 -0.07320 16.97764 -0.196174 0.104999 -0.111766 1.21614 9.76429 13.65688 0.131731 0.107044 0.033453 0.59252 7.84927 15.74999 -0.361078 0.039882 0.027703 6.67263 1.94460 14.72019 -0.018481 -0.042090 -0.053445 4.19775 2.89897 15.74999 -0.361078 0.039882 0.027703 3.06740 6.89489 14.72019 -0.018481 -0.042090 -0.053445 1.12971 0.51467 20.60020 -0.156088 0.114325 -0.249765 1.17212 8.05991 22.28204 0.138325 -0.067072 -0.431818 4.73495 5.46497 20.60020 -0.156088 0.114325 -0.249765 4.77736 3.10962 22.28204 0.138325 -0.067072 -0.431818 1.59842 5.36300 20.56823 0.244622 0.083338 0.163225 1.96429 2.66163 22.00528 0.080776 0.057190 -0.004732 5.20366 0.41271 20.56823 0.244622 0.083338 0.163225 5.56952 7.61193 22.00528 0.080776 0.057190 -0.004732 3.13472 5.24347 23.01910 0.036862 0.087635 0.299029 3.27837 3.10300 19.52946 -0.193801 -0.058709 -0.090387 6.73995 0.29318 23.01910 0.036862 0.087635 0.299029 6.88361 8.05330 19.52946 -0.193801 -0.058709 -0.090387 1.18633 1.37803 17.10978 -0.007155 -0.092531 -0.086946 5.69484 8.47959 13.49907 0.042413 0.049688 0.022295 4.79157 6.32833 17.10978 -0.007155 -0.092531 -0.086946 2.08961 3.52929 13.49907 0.042413 0.049688 0.022295 2.11979 0.21974 16.63291 -0.057754 -0.035407 0.064335 4.73951 9.70968 14.04476 -0.201540 0.057809 -0.001267 5.72502 5.17004 16.63291 -0.057754 -0.035407 0.064335 1.13428 4.75939 14.04476 -0.201540 0.057809 -0.001267 1.39857 4.53484 16.69530 0.195037 0.034768 0.023289 5.69247 5.29097 13.70347 0.032059 0.060048 0.072298 5.00380 9.48513 16.69530 0.195037 0.034768 0.023289 2.08723 0.34067 13.70347 0.032059 0.060048 0.072298 2.09218 5.79475 17.27672 -0.026320 -0.118409 -0.033461 4.98118 3.98288 13.13022 -0.005745 -0.085309 -0.158306 5.69742 0.84446 17.27672 -0.026320 -0.118409 -0.033461 1.37595 8.93317 13.13022 -0.005745 -0.085309 -0.158306 1.54509 7.81667 15.51597 0.250081 -0.118747 -0.020474 6.17640 2.04991 13.81544 -0.081136 0.060706 0.124956 5.15032 2.86638 15.51597 0.250081 -0.118747 -0.020474 2.57116 7.00021 13.81544 -0.081136 0.060706 0.124956 0.23404 7.13948 15.10529 0.037912 0.047097 0.029948 0.28519 2.47355 14.62517 0.004592 0.008551 -0.043592 3.83927 2.18919 15.10529 0.037912 0.047097 0.029948 3.89043 7.42384 14.62517 0.004592 0.008551 -0.043592 0.91187 1.09942 19.78545 0.179488 -0.034249 0.139114 0.89995 7.11768 22.29230 0.067348 0.153882 -0.102658 4.51711 6.04971 19.78545 0.179488 -0.034249 0.139114 4.50519 2.16739 22.29230 0.067348 0.153882 -0.102658 1.90378 9.82419 20.32723 0.001316 0.068114 0.045486 1.95782 8.08116 21.67455 -0.085851 -0.015668 0.009433 5.50901 4.87389 20.32723 0.001316 0.068114 0.045486 5.56305 3.13086 21.67455 -0.085851 -0.015668 0.009433 0.78537 4.83095 20.36128 -0.160991 -0.125560 -0.020049 1.15681 2.84247 22.51182 -0.120019 0.058433 0.077047 4.39060 -0.11934 20.36128 -0.160991 -0.125560 -0.020049 4.76204 7.79277 22.51182 -0.120019 0.058433 0.077047 1.77367 5.97339 19.77944 -0.117977 0.014114 0.174834 1.71545 1.88121 21.42295 0.041043 -0.055440 0.055853 5.37891 1.02309 19.77944 -0.117977 0.014114 0.174834 5.32069 6.83150 21.42295 0.041043 -0.055440 0.055853 2.38951 5.16016 23.64688 0.078553 0.044237 -0.072263 2.46650 3.02849 18.96995 0.143121 -0.049324 -0.031275 5.99474 0.20986 23.64688 0.078553 0.044237 -0.072263 6.07174 7.97879 18.96995 0.143121 -0.049324 -0.031275 0.32586 0.00940 23.51535 -0.091683 -0.043459 -0.045090 0.47027 7.79506 18.99979 0.021271 -0.039013 -0.081089 3.93110 4.95970 23.51535 -0.091683 -0.043459 -0.045090 4.07550 2.84477 18.99979 0.021271 -0.039013 -0.081089 ----------------------------------------------------------------------------------- total drift: -0.000466 0.001142 0.001456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8663708415 eV energy without entropy= -503.8451539933 energy(sigma->0) = -503.85576242 d Force = 0.1388031E-01[-0.485E-03, 0.282E-01] d Energy = 0.1390621E-01-0.259E-04 d Force =-0.2782239E+02[-0.277E+02,-0.279E+02] d Ewald =-0.2782224E+02-0.145E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1601440E-01 (-0.1108176E+01) number of electron 319.9999988 magnetization augmentation part 24.2801840 magnetization free energy = -0.498743829669E+03 energy without entropy= -0.498722601304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1955212E-01 (-0.2168725E-01) number of electron 319.9999988 magnetization augmentation part 24.2783239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.498763381793E+03 energy without entropy= -0.498742162134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5979700E-03 (-0.7361369E-03) number of electron 319.9999988 magnetization augmentation part 24.2811103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8270 1.0226 0.6314 free energy = -0.498762783823E+03 energy without entropy= -0.498742112738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3651776E-02 (-0.5404306E-02) number of electron 319.9999988 magnetization augmentation part 24.2737071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 1.9309 0.9948 0.1600 free energy = -0.498766435600E+03 energy without entropy= -0.498747416001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4349398E-02 (-0.7328373E-03) number of electron 319.9999988 magnetization augmentation part 24.2824045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 2.0756 0.8547 0.8547 0.1645 free energy = -0.498762086201E+03 energy without entropy= -0.498741144114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7991767E-04 (-0.1370463E-03) number of electron 319.9999988 magnetization augmentation part 24.2740003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 2.2642 0.9861 0.9861 0.1662 0.2456 free energy = -0.498762166119E+03 energy without entropy= -0.498740836999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1348290E-03 (-0.1649042E-04) number of electron 319.9999988 magnetization augmentation part 24.2786661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 2.3250 1.0817 1.0817 0.6917 0.1656 0.2742 free energy = -0.498762031290E+03 energy without entropy= -0.498740812630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5016696E-05 (-0.4127258E-05) number of electron 319.9999988 magnetization augmentation part 24.2786661 magnetization free energy = -0.498762026273E+03 energy without entropy= -0.498740833975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5009 2 -41.5009 3 -44.5148 4 -44.5148 5 -99.8647 6 -96.1118 7 -99.8647 8 -96.1125 9 -79.6359 10 -75.8444 11 -79.6359 12 -75.8433 13 -79.8204 14 -75.5123 15 -79.8204 16 -75.5134 17 -79.1502 18 -76.2083 19 -79.1502 20 -76.2083 21 -79.6201 22 -76.0198 23 -79.6201 24 -76.0208 25 -78.4623 26 -77.0233 27 -78.4623 28 -77.0233 29 -78.6787 30 -76.5822 31 -78.6787 32 -76.5824 33 -77.3235 34 -77.4762 35 -77.3238 36 -77.4759 37 -80.5052 38 -81.0248 39 -80.5052 40 -81.0248 41 -80.1367 42 -80.8880 43 -80.1367 44 -80.8880 45 -81.7647 46 -79.9155 47 -81.7647 48 -79.9155 49 -42.3823 50 -39.6746 51 -42.3822 52 -39.6749 53 -42.2288 54 -40.1618 55 -42.2288 56 -40.1619 57 -42.3766 58 -39.9640 59 -42.3766 60 -39.9639 61 -42.4283 62 -39.7450 63 -42.4283 64 -39.7448 65 -41.1130 66 -39.8749 67 -41.1133 68 -39.8744 69 -40.1265 70 -41.1850 71 -40.1269 72 -41.1848 73 -43.2906 74 -44.7716 75 -43.2906 76 -44.7716 77 -43.5590 78 -44.3364 79 -43.5590 80 -44.3364 81 -43.4970 82 -44.9760 83 -43.4970 84 -44.9760 85 -43.1488 86 -43.8473 87 -43.1488 88 -43.8473 89 -45.5745 90 -43.3026 91 -45.5745 92 -43.3026 93 -45.3941 94 -43.1653 95 -45.3941 96 -43.1653 E-fermi : -1.9766 XC(G=0): -4.3442 alpha+bet : -3.1374 Fermi energy: -1.9766125688 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3081 2.00000 2 -28.2914 2.00000 3 -26.4402 2.00000 4 -26.4288 2.00000 5 -25.7142 2.00000 6 -25.6708 2.00000 7 -25.6072 2.00000 8 -25.5420 2.00000 9 -25.0858 2.00000 10 -24.9859 2.00000 11 -24.8361 2.00000 12 -24.8047 2.00000 13 -24.5509 2.00000 14 -24.5300 2.00000 15 -24.5217 2.00000 16 -24.5031 2.00000 17 -24.1252 2.00000 18 -24.1215 2.00000 19 -24.0934 2.00000 20 -24.0791 2.00000 21 -23.9984 2.00000 22 -23.8784 2.00000 23 -23.3981 2.00000 24 -23.3709 2.00000 25 -23.1869 2.00000 26 -23.1762 2.00000 27 -22.1623 2.00000 28 -22.1382 2.00000 29 -21.8570 2.00000 30 -21.8477 2.00000 31 -21.6212 2.00000 32 -21.5275 2.00000 33 -21.3023 2.00000 34 -21.2191 2.00000 35 -20.4542 2.00000 36 -20.4519 2.00000 37 -20.3409 2.00000 38 -20.2984 2.00000 39 -20.2115 2.00000 40 -20.1042 2.00000 41 -14.6546 2.00000 42 -14.2616 2.00000 43 -14.2355 2.00000 44 -14.1902 2.00000 45 -13.6922 2.00000 46 -13.4844 2.00000 47 -13.4072 2.00000 48 -13.2655 2.00000 49 -13.2162 2.00000 50 -13.0208 2.00000 51 -12.9980 2.00000 52 -12.7580 2.00000 53 -12.5899 2.00000 54 -12.4234 2.00000 55 -11.8626 2.00000 56 -11.7239 2.00000 57 -11.6625 2.00000 58 -11.4694 2.00000 59 -11.3941 2.00000 60 -11.3791 2.00000 61 -11.3012 2.00000 62 -11.2440 2.00000 63 -11.1017 2.00000 64 -10.9918 2.00000 65 -10.8898 2.00000 66 -10.8658 2.00000 67 -10.6283 2.00000 68 -10.6229 2.00000 69 -10.5313 2.00000 70 -10.3913 2.00000 71 -10.1423 2.00000 72 -10.1106 2.00000 73 -10.0276 2.00000 74 -9.9803 2.00000 75 -9.9047 2.00000 76 -9.8881 2.00000 77 -9.8331 2.00000 78 -9.7845 2.00000 79 -9.6151 2.00000 80 -9.5864 2.00000 81 -9.5337 2.00000 82 -9.4761 2.00000 83 -9.3809 2.00000 84 -9.3624 2.00000 85 -9.2217 2.00000 86 -8.7033 2.00000 87 -8.6943 2.00000 88 -8.6130 2.00000 89 -8.5565 2.00000 90 -8.4602 2.00000 91 -8.4575 2.00000 92 -8.3226 2.00000 93 -8.1984 2.00000 94 -8.1778 2.00000 95 -8.1752 2.00000 96 -8.1439 2.00000 97 -8.1194 2.00000 98 -8.0176 2.00000 99 -7.9103 2.00000 100 -7.8839 2.00000 101 -7.8307 2.00000 102 -7.8276 2.00000 103 -7.8083 2.00000 104 -7.7045 2.00000 105 -7.6919 2.00000 106 -7.6537 2.00000 107 -7.6349 2.00000 108 -7.6175 2.00000 109 -7.5910 2.00000 110 -7.5324 2.00000 111 -7.4311 2.00000 112 -7.3482 2.00000 113 -7.3393 2.00000 114 -7.3074 2.00000 115 -7.1084 2.00000 116 -6.9279 2.00000 117 -6.8790 2.00000 118 -6.8107 2.00000 119 -6.7311 2.00000 120 -6.7299 2.00000 121 -6.6942 2.00000 122 -6.6504 2.00000 123 -6.5681 2.00000 124 -6.4657 2.00000 125 -6.3178 2.00000 126 -6.1022 2.00000 127 -6.0737 2.00000 128 -6.0014 2.00000 129 -5.8966 2.00000 130 -5.8826 2.00000 131 -5.8493 2.00000 132 -5.8074 2.00000 133 -5.5242 2.00000 134 -5.4632 2.00000 135 -5.2688 2.00000 136 -5.2479 2.00000 137 -4.9319 2.00000 138 -4.8783 2.00000 139 -4.8519 2.00000 140 -4.6821 2.00000 141 -4.6127 2.00000 142 -4.4227 2.00000 143 -4.4043 2.00000 144 -4.3845 2.00000 145 -4.2370 2.00000 146 -4.2366 2.00000 147 -3.9926 2.00000 148 -3.9346 2.00000 149 -3.8804 2.00000 150 -3.8783 2.00000 151 -3.7820 2.00000 152 -3.7715 2.00000 153 -3.4939 2.00000 154 -3.4563 2.00000 155 -2.5281 2.00000 156 -2.4405 2.00000 157 -2.2981 2.00000 158 -2.2187 2.00000 159 -2.0436 1.94188 160 -2.0138 1.70656 161 -2.0090 1.63980 162 -0.8684 0.00000 163 -0.1474 0.00000 164 -0.0181 0.00000 165 0.6587 0.00000 166 0.9449 0.00000 167 1.1805 0.00000 168 1.4526 0.00000 169 1.5433 0.00000 170 1.6648 0.00000 171 1.9092 0.00000 172 2.0191 0.00000 173 2.2114 0.00000 174 2.3711 0.00000 175 2.4754 0.00000 176 2.5285 0.00000 177 2.6866 0.00000 178 2.8347 0.00000 179 2.9177 0.00000 180 2.9568 0.00000 181 3.0129 0.00000 182 3.0771 0.00000 183 3.1231 0.00000 184 3.3044 0.00000 185 3.3669 0.00000 186 3.3724 0.00000 187 3.5935 0.00000 188 3.6703 0.00000 189 3.7831 0.00000 190 3.8027 0.00000 191 3.8576 0.00000 192 4.0389 0.00000 193 4.0796 0.00000 194 4.0899 0.00000 195 4.1390 0.00000 196 4.2081 0.00000 197 4.2495 0.00000 198 4.2910 0.00000 199 4.3817 0.00000 200 4.5131 0.00000 201 4.5729 0.00000 202 4.6901 0.00000 203 4.7062 0.00000 204 4.7883 0.00000 205 4.8399 0.00000 206 4.8830 0.00000 207 5.0883 0.00000 208 5.1499 0.00000 209 5.1886 0.00000 210 5.2919 0.00000 211 5.3228 0.00000 212 5.3911 0.00000 213 5.4515 0.00000 214 5.5530 0.00000 215 5.5850 0.00000 216 5.6248 0.00000 217 5.6449 0.00000 218 5.6833 0.00000 219 5.6954 0.00000 220 5.7486 0.00000 221 5.7708 0.00000 222 5.8211 0.00000 223 5.9082 0.00000 224 5.9093 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3019 2.00000 2 -28.2934 2.00000 3 -26.4371 2.00000 4 -26.4314 2.00000 5 -25.7060 2.00000 6 -25.6855 2.00000 7 -25.5882 2.00000 8 -25.5568 2.00000 9 -25.0591 2.00000 10 -25.0094 2.00000 11 -24.8637 2.00000 12 -24.8390 2.00000 13 -24.5706 2.00000 14 -24.5600 2.00000 15 -24.5165 2.00000 16 -24.5072 2.00000 17 -24.1184 2.00000 18 -24.1182 2.00000 19 -24.0697 2.00000 20 -24.0576 2.00000 21 -23.9337 2.00000 22 -23.8688 2.00000 23 -23.3979 2.00000 24 -23.3844 2.00000 25 -23.1804 2.00000 26 -23.1746 2.00000 27 -22.1552 2.00000 28 -22.1425 2.00000 29 -21.8751 2.00000 30 -21.8686 2.00000 31 -21.5819 2.00000 32 -21.5335 2.00000 33 -21.2788 2.00000 34 -21.2404 2.00000 35 -20.4444 2.00000 36 -20.4413 2.00000 37 -20.3547 2.00000 38 -20.3272 2.00000 39 -20.1725 2.00000 40 -20.1213 2.00000 41 -14.6299 2.00000 42 -14.4374 2.00000 43 -14.2554 2.00000 44 -14.2426 2.00000 45 -13.6459 2.00000 46 -13.5491 2.00000 47 -13.3881 2.00000 48 -13.3130 2.00000 49 -13.1454 2.00000 50 -13.0386 2.00000 51 -12.9043 2.00000 52 -12.8048 2.00000 53 -12.7031 2.00000 54 -12.3990 2.00000 55 -11.8357 2.00000 56 -11.8177 2.00000 57 -11.4927 2.00000 58 -11.4561 2.00000 59 -11.3636 2.00000 60 -11.2929 2.00000 61 -11.1948 2.00000 62 -11.1108 2.00000 63 -11.0020 2.00000 64 -10.9137 2.00000 65 -10.8572 2.00000 66 -10.8061 2.00000 67 -10.7413 2.00000 68 -10.6984 2.00000 69 -10.5736 2.00000 70 -10.4970 2.00000 71 -10.1504 2.00000 72 -10.1487 2.00000 73 -9.9599 2.00000 74 -9.9579 2.00000 75 -9.9499 2.00000 76 -9.8206 2.00000 77 -9.7499 2.00000 78 -9.7353 2.00000 79 -9.7036 2.00000 80 -9.6379 2.00000 81 -9.4971 2.00000 82 -9.4558 2.00000 83 -9.3909 2.00000 84 -9.3737 2.00000 85 -9.1628 2.00000 86 -8.8706 2.00000 87 -8.6517 2.00000 88 -8.5993 2.00000 89 -8.5685 2.00000 90 -8.4944 2.00000 91 -8.4321 2.00000 92 -8.3224 2.00000 93 -8.2534 2.00000 94 -8.1654 2.00000 95 -8.1114 2.00000 96 -8.1027 2.00000 97 -8.0846 2.00000 98 -8.0609 2.00000 99 -7.9705 2.00000 100 -7.9272 2.00000 101 -7.8866 2.00000 102 -7.8831 2.00000 103 -7.7968 2.00000 104 -7.7714 2.00000 105 -7.7442 2.00000 106 -7.6660 2.00000 107 -7.6044 2.00000 108 -7.5680 2.00000 109 -7.5346 2.00000 110 -7.4937 2.00000 111 -7.4850 2.00000 112 -7.4077 2.00000 113 -7.3513 2.00000 114 -7.3405 2.00000 115 -7.0291 2.00000 116 -6.9637 2.00000 117 -6.8600 2.00000 118 -6.8320 2.00000 119 -6.7569 2.00000 120 -6.6914 2.00000 121 -6.6829 2.00000 122 -6.6559 2.00000 123 -6.4726 2.00000 124 -6.4470 2.00000 125 -6.2502 2.00000 126 -6.1577 2.00000 127 -6.1194 2.00000 128 -6.1000 2.00000 129 -5.8991 2.00000 130 -5.8867 2.00000 131 -5.8706 2.00000 132 -5.8706 2.00000 133 -5.5470 2.00000 134 -5.5014 2.00000 135 -5.2484 2.00000 136 -5.2266 2.00000 137 -4.9488 2.00000 138 -4.9051 2.00000 139 -4.8399 2.00000 140 -4.7805 2.00000 141 -4.5339 2.00000 142 -4.4550 2.00000 143 -4.3755 2.00000 144 -4.3420 2.00000 145 -4.2726 2.00000 146 -4.2590 2.00000 147 -3.9737 2.00000 148 -3.9546 2.00000 149 -3.8755 2.00000 150 -3.8664 2.00000 151 -3.7941 2.00000 152 -3.7855 2.00000 153 -3.4780 2.00000 154 -3.4574 2.00000 155 -2.4999 2.00000 156 -2.4567 2.00000 157 -2.2733 2.00000 158 -2.2349 2.00000 159 -2.0410 1.93126 160 -2.0235 1.81552 161 -1.6521 0.00000 162 -0.8772 0.00000 163 -0.2104 0.00000 164 0.2427 0.00000 165 0.2449 0.00000 166 0.6424 0.00000 167 0.9652 0.00000 168 1.3230 0.00000 169 1.4042 0.00000 170 1.8977 0.00000 171 2.0689 0.00000 172 2.2495 0.00000 173 2.3788 0.00000 174 2.4928 0.00000 175 2.5956 0.00000 176 2.6094 0.00000 177 2.7460 0.00000 178 2.7981 0.00000 179 2.9714 0.00000 180 3.0520 0.00000 181 3.1166 0.00000 182 3.2104 0.00000 183 3.2189 0.00000 184 3.3447 0.00000 185 3.4004 0.00000 186 3.4870 0.00000 187 3.5245 0.00000 188 3.5751 0.00000 189 3.6475 0.00000 190 3.7472 0.00000 191 3.8857 0.00000 192 3.9056 0.00000 193 4.0449 0.00000 194 4.0465 0.00000 195 4.1189 0.00000 196 4.2445 0.00000 197 4.3048 0.00000 198 4.4041 0.00000 199 4.4082 0.00000 200 4.5167 0.00000 201 4.5456 0.00000 202 4.6221 0.00000 203 4.6874 0.00000 204 4.7445 0.00000 205 4.8561 0.00000 206 4.9660 0.00000 207 4.9726 0.00000 208 5.0856 0.00000 209 5.1307 0.00000 210 5.2963 0.00000 211 5.3169 0.00000 212 5.3572 0.00000 213 5.4141 0.00000 214 5.4706 0.00000 215 5.5167 0.00000 216 5.6404 0.00000 217 5.6525 0.00000 218 5.6808 0.00000 219 5.7301 0.00000 220 5.7851 0.00000 221 5.9089 0.00000 222 5.9188 0.00000 223 5.9545 0.00000 224 6.0005 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2998 2.00000 2 -28.2998 2.00000 3 -26.4345 2.00000 4 -26.4345 2.00000 5 -25.6990 2.00000 6 -25.6990 2.00000 7 -25.5688 2.00000 8 -25.5688 2.00000 9 -25.0328 2.00000 10 -25.0328 2.00000 11 -24.8241 2.00000 12 -24.8241 2.00000 13 -24.5424 2.00000 14 -24.5423 2.00000 15 -24.5126 2.00000 16 -24.5124 2.00000 17 -24.1272 2.00000 18 -24.1272 2.00000 19 -24.0915 2.00000 20 -24.0915 2.00000 21 -23.9242 2.00000 22 -23.9242 2.00000 23 -23.3856 2.00000 24 -23.3856 2.00000 25 -23.1822 2.00000 26 -23.1821 2.00000 27 -22.1514 2.00000 28 -22.1512 2.00000 29 -21.8525 2.00000 30 -21.8523 2.00000 31 -21.5724 2.00000 32 -21.5723 2.00000 33 -21.2645 2.00000 34 -21.2644 2.00000 35 -20.4530 2.00000 36 -20.4526 2.00000 37 -20.3191 2.00000 38 -20.3188 2.00000 39 -20.1559 2.00000 40 -20.1559 2.00000 41 -14.4795 2.00000 42 -14.4795 2.00000 43 -14.2490 2.00000 44 -14.2490 2.00000 45 -13.5380 2.00000 46 -13.5380 2.00000 47 -13.3248 2.00000 48 -13.3248 2.00000 49 -13.0127 2.00000 50 -13.0127 2.00000 51 -12.8933 2.00000 52 -12.8933 2.00000 53 -12.6953 2.00000 54 -12.6953 2.00000 55 -11.6428 2.00000 56 -11.6428 2.00000 57 -11.5269 2.00000 58 -11.5268 2.00000 59 -11.4478 2.00000 60 -11.4478 2.00000 61 -11.3157 2.00000 62 -11.3157 2.00000 63 -10.9301 2.00000 64 -10.9301 2.00000 65 -10.8118 2.00000 66 -10.8118 2.00000 67 -10.7364 2.00000 68 -10.7364 2.00000 69 -10.6423 2.00000 70 -10.6423 2.00000 71 -10.1125 2.00000 72 -10.1125 2.00000 73 -10.0108 2.00000 74 -10.0106 2.00000 75 -9.8420 2.00000 76 -9.8420 2.00000 77 -9.6506 2.00000 78 -9.6505 2.00000 79 -9.6069 2.00000 80 -9.6069 2.00000 81 -9.5378 2.00000 82 -9.5378 2.00000 83 -9.4502 2.00000 84 -9.4501 2.00000 85 -9.0306 2.00000 86 -9.0306 2.00000 87 -8.6039 2.00000 88 -8.6039 2.00000 89 -8.4941 2.00000 90 -8.4940 2.00000 91 -8.3167 2.00000 92 -8.3167 2.00000 93 -8.2733 2.00000 94 -8.2733 2.00000 95 -8.1149 2.00000 96 -8.1148 2.00000 97 -8.0350 2.00000 98 -8.0350 2.00000 99 -7.9418 2.00000 100 -7.9418 2.00000 101 -7.8376 2.00000 102 -7.8376 2.00000 103 -7.7331 2.00000 104 -7.7331 2.00000 105 -7.6375 2.00000 106 -7.6375 2.00000 107 -7.6192 2.00000 108 -7.6191 2.00000 109 -7.5727 2.00000 110 -7.5727 2.00000 111 -7.4060 2.00000 112 -7.4060 2.00000 113 -7.3486 2.00000 114 -7.3486 2.00000 115 -7.0827 2.00000 116 -7.0827 2.00000 117 -6.8317 2.00000 118 -6.8316 2.00000 119 -6.7282 2.00000 120 -6.7282 2.00000 121 -6.6780 2.00000 122 -6.6779 2.00000 123 -6.4893 2.00000 124 -6.4892 2.00000 125 -6.1837 2.00000 126 -6.1837 2.00000 127 -6.0472 2.00000 128 -6.0472 2.00000 129 -5.8895 2.00000 130 -5.8895 2.00000 131 -5.8331 2.00000 132 -5.8331 2.00000 133 -5.4871 2.00000 134 -5.4871 2.00000 135 -5.2635 2.00000 136 -5.2635 2.00000 137 -4.9062 2.00000 138 -4.9060 2.00000 139 -4.7485 2.00000 140 -4.7483 2.00000 141 -4.5177 2.00000 142 -4.5176 2.00000 143 -4.3909 2.00000 144 -4.3908 2.00000 145 -4.2659 2.00000 146 -4.2659 2.00000 147 -3.9615 2.00000 148 -3.9614 2.00000 149 -3.8593 2.00000 150 -3.8592 2.00000 151 -3.7993 2.00000 152 -3.7992 2.00000 153 -3.4709 2.00000 154 -3.4709 2.00000 155 -2.4799 2.00000 156 -2.4798 2.00000 157 -2.2576 2.00000 158 -2.2575 2.00000 159 -2.0297 1.86642 160 -2.0295 1.86506 161 -1.6126 0.00000 162 -1.6126 0.00000 163 0.3367 0.00000 164 0.3367 0.00000 165 0.7299 0.00000 166 0.7299 0.00000 167 1.2831 0.00000 168 1.2831 0.00000 169 1.4178 0.00000 170 1.4178 0.00000 171 1.7397 0.00000 172 1.7397 0.00000 173 2.4320 0.00000 174 2.4320 0.00000 175 2.5501 0.00000 176 2.5501 0.00000 177 2.7579 0.00000 178 2.7579 0.00000 179 2.9321 0.00000 180 2.9321 0.00000 181 3.1108 0.00000 182 3.1109 0.00000 183 3.2473 0.00000 184 3.2473 0.00000 185 3.4134 0.00000 186 3.4134 0.00000 187 3.5599 0.00000 188 3.5599 0.00000 189 3.8539 0.00000 190 3.8541 0.00000 191 3.9613 0.00000 192 3.9614 0.00000 193 4.1370 0.00000 194 4.1370 0.00000 195 4.2620 0.00000 196 4.2620 0.00000 197 4.3626 0.00000 198 4.3627 0.00000 199 4.4554 0.00000 200 4.4554 0.00000 201 4.6265 0.00000 202 4.6268 0.00000 203 4.7169 0.00000 204 4.7172 0.00000 205 4.8743 0.00000 206 4.8743 0.00000 207 5.0024 0.00000 208 5.0024 0.00000 209 5.1190 0.00000 210 5.1191 0.00000 211 5.2609 0.00000 212 5.2610 0.00000 213 5.3524 0.00000 214 5.3528 0.00000 215 5.4677 0.00000 216 5.4677 0.00000 217 5.5842 0.00000 218 5.5842 0.00000 219 5.7146 0.00000 220 5.7148 0.00000 221 5.8404 0.00000 222 5.8405 0.00000 223 5.9674 0.00000 224 5.9675 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2984 2.00000 2 -28.2969 2.00000 3 -26.4348 2.00000 4 -26.4337 2.00000 5 -25.7176 2.00000 6 -25.6696 2.00000 7 -25.5960 2.00000 8 -25.5556 2.00000 9 -25.0649 2.00000 10 -24.9911 2.00000 11 -24.9039 2.00000 12 -24.7839 2.00000 13 -24.5994 2.00000 14 -24.5621 2.00000 15 -24.5122 2.00000 16 -24.5115 2.00000 17 -24.1221 2.00000 18 -24.1199 2.00000 19 -24.0701 2.00000 20 -24.0513 2.00000 21 -23.9125 2.00000 22 -23.8848 2.00000 23 -23.3940 2.00000 24 -23.3879 2.00000 25 -23.1833 2.00000 26 -23.1721 2.00000 27 -22.1512 2.00000 28 -22.1474 2.00000 29 -21.8802 2.00000 30 -21.8668 2.00000 31 -21.5720 2.00000 32 -21.5307 2.00000 33 -21.2924 2.00000 34 -21.2353 2.00000 35 -20.4449 2.00000 36 -20.4410 2.00000 37 -20.3639 2.00000 38 -20.3154 2.00000 39 -20.1784 2.00000 40 -20.1176 2.00000 41 -14.5996 2.00000 42 -14.4887 2.00000 43 -14.2594 2.00000 44 -14.2400 2.00000 45 -13.6720 2.00000 46 -13.4517 2.00000 47 -13.3636 2.00000 48 -13.3335 2.00000 49 -13.1162 2.00000 50 -12.9948 2.00000 51 -12.9095 2.00000 52 -12.8895 2.00000 53 -12.6614 2.00000 54 -12.6158 2.00000 55 -11.7113 2.00000 56 -11.6308 2.00000 57 -11.5021 2.00000 58 -11.5003 2.00000 59 -11.4674 2.00000 60 -11.3029 2.00000 61 -11.1762 2.00000 62 -11.1467 2.00000 63 -10.9673 2.00000 64 -10.8849 2.00000 65 -10.8701 2.00000 66 -10.8088 2.00000 67 -10.7336 2.00000 68 -10.6725 2.00000 69 -10.6629 2.00000 70 -10.5276 2.00000 71 -10.1381 2.00000 72 -10.1202 2.00000 73 -9.9821 2.00000 74 -9.9617 2.00000 75 -9.9041 2.00000 76 -9.8521 2.00000 77 -9.7574 2.00000 78 -9.6777 2.00000 79 -9.6694 2.00000 80 -9.5954 2.00000 81 -9.5576 2.00000 82 -9.4514 2.00000 83 -9.4139 2.00000 84 -9.3642 2.00000 85 -9.0874 2.00000 86 -9.0870 2.00000 87 -8.6520 2.00000 88 -8.5649 2.00000 89 -8.5284 2.00000 90 -8.5146 2.00000 91 -8.3972 2.00000 92 -8.3694 2.00000 93 -8.1952 2.00000 94 -8.1951 2.00000 95 -8.1637 2.00000 96 -8.0764 2.00000 97 -8.0572 2.00000 98 -8.0345 2.00000 99 -7.9725 2.00000 100 -7.9681 2.00000 101 -7.8798 2.00000 102 -7.8647 2.00000 103 -7.7380 2.00000 104 -7.7373 2.00000 105 -7.6756 2.00000 106 -7.6372 2.00000 107 -7.5913 2.00000 108 -7.5806 2.00000 109 -7.5629 2.00000 110 -7.5000 2.00000 111 -7.4721 2.00000 112 -7.4222 2.00000 113 -7.3841 2.00000 114 -7.3234 2.00000 115 -7.1508 2.00000 116 -7.0405 2.00000 117 -6.8942 2.00000 118 -6.7811 2.00000 119 -6.7508 2.00000 120 -6.7047 2.00000 121 -6.6706 2.00000 122 -6.6414 2.00000 123 -6.4860 2.00000 124 -6.3512 2.00000 125 -6.2180 2.00000 126 -6.2126 2.00000 127 -6.1431 2.00000 128 -6.1153 2.00000 129 -5.9082 2.00000 130 -5.9049 2.00000 131 -5.8682 2.00000 132 -5.8407 2.00000 133 -5.5777 2.00000 134 -5.4603 2.00000 135 -5.2319 2.00000 136 -5.2311 2.00000 137 -4.9362 2.00000 138 -4.9123 2.00000 139 -4.8102 2.00000 140 -4.7943 2.00000 141 -4.5162 2.00000 142 -4.4938 2.00000 143 -4.3727 2.00000 144 -4.3583 2.00000 145 -4.2770 2.00000 146 -4.2394 2.00000 147 -3.9761 2.00000 148 -3.9482 2.00000 149 -3.8903 2.00000 150 -3.8528 2.00000 151 -3.8153 2.00000 152 -3.7814 2.00000 153 -3.4760 2.00000 154 -3.4515 2.00000 155 -2.5167 2.00000 156 -2.4526 2.00000 157 -2.2667 2.00000 158 -2.2310 2.00000 159 -2.0362 1.90817 160 -2.0257 1.83519 161 -1.3173 0.00000 162 -1.2958 0.00000 163 -0.2787 0.00000 164 -0.1477 0.00000 165 0.7158 0.00000 166 0.7901 0.00000 167 1.2159 0.00000 168 1.4220 0.00000 169 1.6540 0.00000 170 1.7310 0.00000 171 1.9023 0.00000 172 1.9115 0.00000 173 2.4330 0.00000 174 2.4931 0.00000 175 2.5715 0.00000 176 2.5741 0.00000 177 2.7638 0.00000 178 2.7927 0.00000 179 2.8965 0.00000 180 2.9388 0.00000 181 3.0608 0.00000 182 3.1768 0.00000 183 3.2787 0.00000 184 3.3111 0.00000 185 3.3696 0.00000 186 3.4222 0.00000 187 3.5675 0.00000 188 3.5892 0.00000 189 3.6505 0.00000 190 3.7799 0.00000 191 3.9078 0.00000 192 3.9382 0.00000 193 3.9865 0.00000 194 4.0611 0.00000 195 4.1621 0.00000 196 4.2083 0.00000 197 4.2891 0.00000 198 4.3241 0.00000 199 4.5208 0.00000 200 4.5929 0.00000 201 4.6397 0.00000 202 4.7117 0.00000 203 4.8026 0.00000 204 4.8406 0.00000 205 4.9153 0.00000 206 4.9922 0.00000 207 5.0199 0.00000 208 5.1158 0.00000 209 5.1169 0.00000 210 5.1362 0.00000 211 5.2624 0.00000 212 5.2710 0.00000 213 5.4146 0.00000 214 5.4543 0.00000 215 5.4864 0.00000 216 5.5883 0.00000 217 5.6270 0.00000 218 5.6474 0.00000 219 5.6861 0.00000 220 5.7167 0.00000 221 5.7650 0.00000 222 5.8375 0.00000 223 5.9088 0.00000 224 5.9870 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.004 9.681 30.952 0.002 0.011 -0.007 0.004 0.024 -0.014 0.000 0.002 6.919 0.001 -0.000 10.352 0.002 -0.001 0.002 0.011 0.001 6.920 0.001 0.002 10.354 0.001 -0.001 -0.007 -0.000 0.001 6.919 -0.001 0.001 10.352 0.001 0.004 10.352 0.002 -0.001 14.569 0.002 -0.002 0.006 0.024 0.002 10.354 0.001 0.002 14.571 0.003 -0.004 -0.014 -0.001 0.001 10.352 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.008 0.001 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.007 -0.044 0.024 0.001 0.005 -0.004 0.009 0.005 -0.008 -0.013 0.018 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.007 -0.000 0.096 0.001 0.005 -0.010 -0.000 -0.001 0.002 0.001 0.003 -0.001 -0.008 -0.044 0.001 0.001 0.100 -0.008 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.024 -0.002 0.005 -0.008 0.116 -0.001 0.001 -0.013 -0.009 -0.000 0.010 -0.020 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.001 0.002 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.011 -0.008 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.013 0.001 -0.001 0.019 -0.020 0.000 -0.002 0.002 0.009 0.004 -0.012 0.042 -0.005 0.018 -0.001 -0.008 -0.011 0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.14245 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78049.06189 78034.79453-84576.92479 -147.92104 641.22036 48.01713 Hartree 82793.98960 83046.66208-77064.98889 -90.28601 309.06220 78.06152 E(xc) -1469.32909 -1470.80268 -1472.47897 -0.55910 1.66807 -0.22484 Local ************************157315.12281 232.10783 -868.53507 -144.48078 n-local -844.43777 -840.57478 -849.45044 -0.22638 3.33451 0.61415 augment 204.16137 214.10433 217.46803 0.27459 -5.38455 1.29682 Kinetic 6027.56066 6158.50105 6220.55712 5.64188 -79.35277 17.81507 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.58629 -6.69957 -5.84459 0.02763 0.16762 -0.00310 ------------------------------------------------------------------------------------- Total 2.29050 0.04647 -3.80108 -0.94059 2.18038 1.09598 in kB 1.97716 0.04012 -3.28110 -0.81192 1.88211 0.94605 external pressure = -0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.641E+01 -.358E+01 0.144E+03 -.564E+01 0.333E+01 -.146E+03 -.865E+00 0.236E+00 0.151E+01 -.832E-04 0.691E-03 -.216E-02 0.641E+01 -.358E+01 0.144E+03 -.564E+01 0.333E+01 -.146E+03 -.865E+00 0.236E+00 0.151E+01 0.541E-04 -.350E-04 -.240E-02 0.273E+01 -.232E+00 -.277E+03 -.317E+01 0.181E+00 0.276E+03 0.489E+00 -.115E+00 0.174E+01 0.487E-03 0.304E-03 0.219E-03 0.273E+01 -.232E+00 -.277E+03 -.317E+01 0.181E+00 0.276E+03 0.489E+00 -.115E+00 0.174E+01 0.488E-03 0.292E-03 0.209E-03 -.823E+00 -.199E+02 -.293E+03 0.549E+00 0.218E+02 0.288E+03 0.309E+00 -.185E+01 0.512E+01 -.363E-03 0.307E-03 -.110E-01 0.539E+01 0.117E+02 0.989E+03 -.681E+01 -.137E+02 -.995E+03 0.159E+01 0.224E+01 0.623E+01 -.220E-02 0.356E-02 -.197E-02 -.823E+00 -.199E+02 -.293E+03 0.549E+00 0.218E+02 0.288E+03 0.309E+00 -.185E+01 0.512E+01 -.367E-03 0.283E-03 -.111E-01 0.539E+01 0.117E+02 0.989E+03 -.681E+01 -.137E+02 -.995E+03 0.159E+01 0.224E+01 0.623E+01 -.251E-02 0.241E-02 0.720E-02 -.193E+03 0.106E+03 -.238E+03 0.228E+03 -.127E+03 0.233E+03 -.356E+02 0.206E+02 0.541E+01 -.416E-02 -.211E-03 -.709E-02 0.208E+03 -.168E+03 0.108E+04 -.238E+03 0.199E+03 -.110E+04 0.305E+02 -.310E+02 0.127E+02 -.171E-02 -.939E-02 0.708E-02 -.193E+03 0.106E+03 -.238E+03 0.228E+03 -.127E+03 0.233E+03 -.356E+02 0.206E+02 0.541E+01 -.419E-02 -.260E-03 -.698E-02 0.208E+03 -.168E+03 0.108E+04 -.238E+03 0.199E+03 -.110E+04 0.305E+02 -.310E+02 0.127E+02 0.481E-02 -.156E-01 0.555E-02 -.833E+01 -.916E+02 -.824E+03 0.883E+01 0.104E+03 0.859E+03 -.537E+00 -.127E+02 -.346E+02 -.474E-02 -.887E-02 0.317E-02 0.622E+01 0.213E+03 0.128E+04 -.736E+01 -.250E+03 -.132E+04 0.115E+01 0.372E+02 0.390E+02 -.296E-02 0.225E-02 0.147E-01 -.833E+01 -.916E+02 -.824E+03 0.883E+01 0.104E+03 0.859E+03 -.537E+00 -.127E+02 -.346E+02 -.474E-02 -.891E-02 0.311E-02 0.622E+01 0.213E+03 0.128E+04 -.736E+01 -.250E+03 -.132E+04 0.115E+01 0.372E+02 0.390E+02 -.355E-02 -.667E-02 0.954E-02 -.400E+01 -.185E+03 0.108E+03 0.424E+01 0.220E+03 -.144E+03 -.144E+00 -.342E+02 0.366E+02 -.177E-02 0.416E-02 0.497E-02 0.584E+02 0.123E+03 0.512E+03 -.646E+02 -.138E+03 -.483E+03 0.612E+01 0.154E+02 -.298E+02 0.491E-02 0.261E-02 -.113E-01 -.400E+01 -.185E+03 0.108E+03 0.424E+01 0.220E+03 -.144E+03 -.144E+00 -.342E+02 0.366E+02 -.180E-02 0.396E-02 0.490E-02 0.584E+02 0.123E+03 0.512E+03 -.646E+02 -.138E+03 -.483E+03 0.612E+01 0.154E+02 -.298E+02 0.323E-02 -.294E-02 -.286E-03 0.180E+03 0.126E+03 -.219E+03 -.213E+03 -.151E+03 0.210E+03 0.323E+02 0.256E+02 0.844E+01 0.159E-02 -.632E-04 -.577E-02 -.254E+03 -.857E+02 0.102E+04 0.290E+03 0.103E+03 -.103E+04 -.362E+02 -.173E+02 0.563E+01 -.862E-02 -.612E-02 -.445E-02 0.180E+03 0.126E+03 -.219E+03 -.213E+03 -.151E+03 0.210E+03 0.323E+02 0.256E+02 0.844E+01 0.155E-02 -.578E-05 -.586E-02 -.254E+03 -.857E+02 0.102E+04 0.290E+03 0.103E+03 -.103E+04 -.362E+02 -.173E+02 0.563E+01 -.964E-03 -.188E-02 -.204E-02 -.220E+02 -.245E+02 0.228E+03 0.562E+01 0.253E+02 -.263E+03 0.165E+02 -.635E+00 0.356E+02 -.237E-02 0.182E-03 -.956E-02 0.319E+02 0.363E+02 0.562E+03 -.265E+02 -.470E+02 -.534E+03 -.530E+01 0.105E+02 -.280E+02 -.183E-03 0.750E-02 0.233E-03 -.220E+02 -.245E+02 0.228E+03 0.562E+01 0.253E+02 -.263E+03 0.165E+02 -.635E+00 0.356E+02 -.259E-02 -.439E-03 -.923E-02 0.319E+02 0.363E+02 0.562E+03 -.265E+02 -.470E+02 -.534E+03 -.530E+01 0.105E+02 -.280E+02 0.228E-02 0.270E-02 -.994E-03 -.274E+02 0.475E+02 0.700E+02 0.638E+02 -.692E+02 -.669E+02 -.366E+02 0.217E+02 -.322E+01 -.323E-02 0.668E-03 -.186E-01 0.441E+02 -.667E+02 0.784E+03 -.719E+02 0.781E+02 -.778E+03 0.279E+02 -.113E+02 -.640E+01 0.241E-03 -.464E-02 -.131E-02 -.274E+02 0.475E+02 0.700E+02 0.638E+02 -.692E+02 -.669E+02 -.366E+02 0.217E+02 -.322E+01 -.355E-02 0.116E-02 -.189E-01 0.441E+02 -.667E+02 0.784E+03 -.719E+02 0.781E+02 -.778E+03 0.279E+02 -.113E+02 -.640E+01 0.302E-02 0.185E-02 -.126E-02 0.465E+02 -.129E+02 0.202E+03 -.676E+02 0.280E+02 -.174E+03 0.208E+02 -.151E+02 -.280E+02 -.604E-02 0.117E-02 -.696E-02 -.438E+02 -.629E+01 0.500E+03 0.279E+02 -.968E+01 -.475E+03 0.159E+02 0.159E+02 -.249E+02 -.437E-02 -.798E-03 -.451E-02 0.465E+02 -.129E+02 0.202E+03 -.676E+02 0.280E+02 -.174E+03 0.208E+02 -.151E+02 -.280E+02 -.612E-02 0.103E-02 -.908E-02 -.438E+02 -.629E+01 0.500E+03 0.279E+02 -.968E+01 -.475E+03 0.159E+02 0.159E+02 -.249E+02 -.337E-02 -.134E-02 -.185E-02 -.155E-01 -.216E+01 -.755E+03 -.126E+02 0.541E+01 0.782E+03 0.126E+02 -.316E+01 -.276E+02 -.275E-02 0.472E-03 0.299E-02 -.211E+02 0.132E+01 -.109E+04 0.777E+01 0.298E+02 0.111E+04 0.134E+02 -.311E+02 -.232E+02 0.679E-02 0.399E-02 -.177E-01 -.155E-01 -.216E+01 -.755E+03 -.126E+02 0.541E+01 0.782E+03 0.126E+02 -.316E+01 -.276E+02 -.274E-02 0.397E-03 0.295E-02 -.211E+02 0.132E+01 -.109E+04 0.777E+01 0.298E+02 0.111E+04 0.134E+02 -.311E+02 -.232E+02 0.680E-02 0.398E-02 -.177E-01 0.127E+02 -.113E+02 -.771E+03 0.177E+01 0.151E+02 0.799E+03 -.143E+02 -.374E+01 -.274E+02 0.109E-01 0.217E-02 -.423E-02 -.242E+02 0.504E+01 -.103E+04 0.596E+02 0.714E+01 0.103E+04 -.353E+02 -.121E+02 -.154E+01 0.511E-03 0.329E-02 0.467E-02 0.127E+02 -.113E+02 -.771E+03 0.177E+01 0.151E+02 0.799E+03 -.143E+02 -.374E+01 -.274E+02 0.109E-01 0.223E-02 -.424E-02 -.242E+02 0.504E+01 -.103E+04 0.596E+02 0.714E+01 0.103E+04 -.353E+02 -.121E+02 -.154E+01 0.522E-03 0.332E-02 0.471E-02 0.190E+02 -.559E+02 -.107E+04 -.198E+02 0.737E+02 0.104E+04 0.785E+00 -.177E+02 0.379E+02 0.303E-02 0.272E-03 0.108E-01 0.225E+01 0.974E+01 -.463E+03 -.986E+00 -.445E+01 0.491E+03 -.143E+01 -.536E+01 -.284E+02 -.132E-02 0.221E-02 -.406E-02 0.190E+02 -.559E+02 -.107E+04 -.198E+02 0.737E+02 0.104E+04 0.785E+00 -.177E+02 0.379E+02 0.302E-02 0.293E-03 0.108E-01 0.225E+01 0.974E+01 -.463E+03 -.986E+00 -.445E+01 0.491E+03 -.143E+01 -.536E+01 -.284E+02 -.134E-02 0.225E-02 -.389E-02 0.288E+01 -.433E+02 -.341E+02 -.444E+01 0.485E+02 0.402E+02 0.158E+01 -.527E+01 -.613E+01 -.241E-03 -.684E-04 -.212E-02 0.435E+01 0.200E+02 0.171E+03 -.243E+01 -.232E+02 -.176E+03 -.188E+01 0.323E+01 0.507E+01 -.636E-04 0.389E-03 0.223E-03 0.288E+01 -.433E+02 -.341E+02 -.444E+01 0.485E+02 0.402E+02 0.158E+01 -.527E+01 -.613E+01 -.264E-03 -.121E-03 -.208E-02 0.435E+01 0.200E+02 0.171E+03 -.243E+01 -.232E+02 -.176E+03 -.188E+01 0.323E+01 0.507E+01 0.102E-02 -.790E-03 -.673E-03 -.577E+02 0.309E+02 0.124E+02 0.641E+02 -.356E+02 -.102E+02 -.647E+01 0.475E+01 -.213E+01 -.198E-03 -.123E-03 -.185E-02 0.350E+02 -.236E+02 0.126E+03 -.400E+02 0.288E+02 -.128E+03 0.467E+01 -.514E+01 0.199E+01 0.229E-03 0.450E-03 -.318E-03 -.577E+02 0.309E+02 0.124E+02 0.641E+02 -.356E+02 -.102E+02 -.647E+01 0.475E+01 -.213E+01 -.221E-03 -.214E-03 -.183E-02 0.350E+02 -.236E+02 0.126E+03 -.400E+02 0.288E+02 -.128E+03 0.467E+01 -.514E+01 0.199E+01 0.437E-03 -.334E-03 0.140E-03 0.641E+02 0.269E+02 0.472E+02 -.711E+02 -.299E+02 -.496E+02 0.722E+01 0.307E+01 0.244E+01 0.385E-03 0.228E-04 -.197E-02 -.411E+02 -.252E+02 0.122E+03 0.478E+02 0.291E+02 -.121E+03 -.662E+01 -.375E+01 -.353E+00 -.955E-03 -.741E-03 -.790E-04 0.641E+02 0.269E+02 0.472E+02 -.711E+02 -.299E+02 -.496E+02 0.722E+01 0.307E+01 0.244E+01 0.372E-03 0.125E-03 -.198E-02 -.411E+02 -.252E+02 0.122E+03 0.478E+02 0.291E+02 -.121E+03 -.662E+01 -.375E+01 -.353E+00 -.307E-03 0.183E-03 -.593E-03 0.177E+02 -.580E+02 -.103E+02 -.192E+02 0.656E+02 0.129E+02 0.134E+01 -.764E+01 -.256E+01 0.199E-03 -.153E-03 -.234E-02 -.157E+02 0.271E+02 0.185E+03 0.168E+02 -.333E+02 -.189E+03 -.107E+01 0.610E+01 0.407E+01 -.528E-03 -.382E-03 0.357E-03 0.177E+02 -.580E+02 -.103E+02 -.192E+02 0.656E+02 0.129E+02 0.134E+01 -.764E+01 -.256E+01 0.171E-03 -.106E-03 -.238E-02 -.157E+02 0.271E+02 0.185E+03 0.168E+02 -.333E+02 -.189E+03 -.107E+01 0.610E+01 0.407E+01 0.670E-04 0.125E-02 0.520E-03 -.682E+02 -.459E+01 0.628E+02 0.763E+02 0.418E+01 -.646E+02 -.782E+01 0.276E+00 0.183E+01 0.663E-03 -.719E-05 -.127E-02 -.213E+01 -.239E+01 0.165E+03 -.819E+00 0.299E+01 -.170E+03 0.290E+01 -.524E+00 0.525E+01 -.317E-03 -.200E-03 -.289E-03 -.682E+02 -.459E+01 0.628E+02 0.763E+02 0.418E+01 -.646E+02 -.782E+01 0.276E+00 0.183E+01 0.646E-03 -.696E-04 -.170E-02 -.213E+01 -.239E+01 0.165E+03 -.819E+00 0.299E+01 -.170E+03 0.290E+01 -.524E+00 0.525E+01 0.635E-03 -.404E-03 0.882E-03 0.290E+02 0.368E+02 0.838E+02 -.313E+02 -.414E+02 -.878E+02 0.238E+01 0.457E+01 0.406E+01 -.796E-04 0.274E-03 -.619E-03 -.609E+02 -.407E+02 0.999E+02 0.677E+02 0.451E+02 -.101E+03 -.679E+01 -.436E+01 0.712E+00 -.172E-03 -.193E-03 -.603E-03 0.290E+02 0.368E+02 0.838E+02 -.313E+02 -.414E+02 -.878E+02 0.238E+01 0.457E+01 0.406E+01 -.695E-04 0.363E-03 -.136E-02 -.609E+02 -.407E+02 0.999E+02 0.677E+02 0.451E+02 -.101E+03 -.679E+01 -.436E+01 0.712E+00 -.201E-03 -.148E-03 -.292E-03 0.707E+01 -.143E+02 -.469E+02 -.828E+01 0.180E+02 0.419E+02 0.140E+01 -.368E+01 0.512E+01 -.549E-03 0.405E-03 -.132E-02 0.224E+02 0.792E+02 -.180E+03 -.247E+02 -.870E+02 0.180E+03 0.236E+01 0.787E+01 -.266E+00 0.703E-03 0.410E-03 0.306E-03 0.707E+01 -.143E+02 -.469E+02 -.828E+01 0.180E+02 0.419E+02 0.140E+01 -.368E+01 0.512E+01 -.551E-03 0.390E-03 -.132E-02 0.224E+02 0.792E+02 -.180E+03 -.247E+02 -.870E+02 0.180E+03 0.236E+01 0.787E+01 -.266E+00 0.704E-03 0.410E-03 0.304E-03 -.422E+02 0.178E+02 -.963E+02 0.474E+02 -.217E+02 0.946E+02 -.529E+01 0.400E+01 0.175E+01 -.100E-03 -.558E-03 -.332E-03 -.576E+02 0.158E+01 -.130E+03 0.637E+02 -.128E+01 0.125E+03 -.617E+01 -.347E+00 0.474E+01 -.130E-02 -.590E-04 0.714E-03 -.422E+02 0.178E+02 -.963E+02 0.474E+02 -.217E+02 0.946E+02 -.529E+01 0.400E+01 0.175E+01 -.102E-03 -.569E-03 -.335E-03 -.576E+02 0.158E+01 -.130E+03 0.637E+02 -.128E+01 0.125E+03 -.617E+01 -.347E+00 0.474E+01 -.130E-02 -.606E-04 0.710E-03 0.477E+02 0.179E+02 -.106E+03 -.540E+02 -.220E+02 0.105E+03 0.620E+01 0.401E+01 0.142E+01 0.191E-03 -.219E-04 -.758E-03 0.680E+02 -.176E+02 -.224E+03 -.750E+02 0.192E+02 0.228E+03 0.691E+01 -.161E+01 -.446E+01 -.329E-03 0.139E-03 0.135E-02 0.477E+02 0.179E+02 -.106E+03 -.540E+02 -.220E+02 0.105E+03 0.620E+01 0.401E+01 0.142E+01 0.190E-03 -.108E-04 -.757E-03 0.680E+02 -.176E+02 -.224E+03 -.750E+02 0.192E+02 0.228E+03 0.691E+01 -.161E+01 -.446E+01 -.327E-03 0.141E-03 0.135E-02 -.217E+01 -.203E+02 -.511E+02 0.327E+01 0.245E+02 0.460E+02 -.124E+01 -.418E+01 0.529E+01 0.542E-03 0.372E-03 -.872E-03 0.568E+01 0.446E+02 -.123E+03 -.731E+01 -.504E+02 0.119E+03 0.166E+01 0.565E+01 0.422E+01 -.158E-03 -.273E-03 0.299E-05 -.217E+01 -.203E+02 -.511E+02 0.327E+01 0.245E+02 0.460E+02 -.124E+01 -.418E+01 0.529E+01 0.539E-03 0.386E-03 -.876E-03 0.568E+01 0.446E+02 -.123E+03 -.731E+01 -.504E+02 0.119E+03 0.166E+01 0.565E+01 0.422E+01 -.158E-03 -.275E-03 0.756E-05 0.677E+02 0.238E+01 -.234E+03 -.740E+02 -.286E+01 0.239E+03 0.639E+01 0.525E+00 -.516E+01 0.121E-03 0.107E-03 0.184E-02 0.400E+02 0.370E+01 -.994E+01 -.464E+02 -.431E+01 0.542E+01 0.655E+01 0.538E+00 0.444E+01 -.375E-03 0.178E-03 -.153E-02 0.677E+02 0.238E+01 -.234E+03 -.740E+02 -.286E+01 0.239E+03 0.639E+01 0.525E+00 -.516E+01 0.120E-03 0.108E-03 0.184E-02 0.400E+02 0.370E+01 -.994E+01 -.464E+02 -.431E+01 0.542E+01 0.655E+01 0.538E+00 0.444E+01 -.377E-03 0.182E-03 -.151E-02 -.672E+02 0.160E+02 -.228E+03 0.740E+02 -.185E+02 0.232E+03 -.683E+01 0.239E+01 -.397E+01 -.424E-04 0.816E-04 0.163E-02 -.316E+02 0.152E+02 -.157E+02 0.379E+02 -.173E+02 0.115E+02 -.621E+01 0.202E+01 0.404E+01 0.625E-03 0.212E-04 -.138E-02 -.672E+02 0.160E+02 -.228E+03 0.740E+02 -.185E+02 0.232E+03 -.683E+01 0.239E+01 -.397E+01 -.427E-04 0.802E-04 0.163E-02 -.316E+02 0.152E+02 -.157E+02 0.379E+02 -.173E+02 0.115E+02 -.621E+01 0.202E+01 0.404E+01 0.621E-03 0.190E-04 -.140E-02 ----------------------------------------------------------------------------------------------- -.184E+02 0.708E+02 0.717E+02 -.924E-12 -.131E-12 -.289E-11 0.184E+02 -.708E+02 -.716E+02 -.197E-01 -.560E-02 -.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09934 -0.11048 15.12692 -0.078299 -0.010834 0.100128 3.50590 4.83981 15.12692 -0.078299 -0.010834 0.100128 6.76913 9.16191 21.16128 0.054777 -0.179871 0.194463 3.16390 4.21161 21.16128 0.054777 -0.179871 0.194463 3.15449 8.05415 18.81339 0.052695 0.066677 -0.260121 3.87133 1.74336 12.53518 0.165334 0.250462 0.205831 6.75973 3.10385 18.81339 0.052695 0.066677 -0.260121 0.26609 6.69365 12.53518 0.165334 0.250462 0.205831 0.80589 2.29011 18.75788 0.055924 -0.048376 0.107406 6.44441 7.74542 12.38426 0.030745 -0.137407 -0.045237 4.41113 7.24040 18.75788 0.055924 -0.048376 0.107406 2.83918 2.79513 12.38426 0.030745 -0.137407 -0.045237 3.08457 8.70266 20.20796 -0.041954 -0.067230 -0.088649 3.83865 0.73126 11.51113 -0.000686 -0.136892 -0.089534 6.68980 3.75236 20.20796 -0.041954 -0.067230 -0.088649 0.23342 5.68156 11.51113 -0.000686 -0.136892 -0.089534 3.14394 9.05861 17.77251 0.077232 0.211346 0.150654 3.64695 1.07538 13.93528 -0.107467 -0.015076 -0.111819 6.74918 4.10832 17.77251 0.077232 0.211346 0.150654 0.04172 6.02568 13.93528 -0.107467 -0.015076 -0.111819 1.99591 7.12016 18.70392 -0.147797 -0.033211 0.015363 5.23021 2.41253 12.64417 -0.117065 -0.149521 -0.020508 5.60114 2.16986 18.70392 -0.147797 -0.033211 0.015363 1.62498 7.36283 12.64417 -0.117065 -0.149521 -0.020508 1.35713 0.76694 16.36551 0.102772 0.103866 0.026454 5.37973 8.99352 14.33434 0.142938 -0.194898 0.074492 4.96236 5.71724 16.36551 0.102772 0.103866 0.026454 1.77449 4.04322 14.33434 0.142938 -0.194898 0.074492 2.27159 4.87818 16.97296 -0.154497 0.042971 -0.117928 4.82281 4.81246 13.65635 0.092944 0.055483 -0.007483 5.87683 -0.07211 16.97296 -0.154497 0.042971 -0.117928 1.21758 9.76275 13.65635 0.092944 0.055483 -0.007483 0.58936 7.85014 15.75130 -0.262651 0.015199 -0.022804 6.67049 1.94511 14.72030 -0.029950 -0.036077 -0.082354 4.19459 2.89985 15.75130 -0.262651 0.015199 -0.022804 3.06525 6.89540 14.72030 -0.029950 -0.036077 -0.082354 1.12976 0.51576 20.60377 -0.082279 0.067108 -0.268030 1.17308 8.06048 22.26267 0.121987 0.010350 -0.368264 4.73499 5.46606 20.60377 -0.082279 0.067108 -0.268030 4.77831 3.11019 22.26267 0.121987 0.010350 -0.368264 1.60345 5.36173 20.56706 0.171983 0.048523 0.172888 1.96447 2.66358 22.00634 0.040126 0.076470 0.040987 5.20868 0.41143 20.56706 0.171983 0.048523 0.172888 5.56970 7.61388 22.00634 0.040126 0.076470 0.040987 3.13597 5.24309 23.02213 0.025442 0.100230 0.233171 3.27726 3.10370 19.53059 -0.164627 -0.054576 -0.072618 6.74120 0.29280 23.02213 0.025442 0.100230 0.233171 6.88250 8.05399 19.53059 -0.164627 -0.054576 -0.072618 1.18254 1.37843 17.10641 -0.011775 -0.049460 -0.027820 5.69376 8.47615 13.50307 0.040322 0.059834 0.007617 4.78778 6.32872 17.10641 -0.011775 -0.049460 -0.027820 2.08852 3.52585 13.50307 0.040322 0.059834 0.007617 2.11714 0.21785 16.63842 -0.074457 -0.017244 0.060203 4.73898 9.70872 14.04581 -0.219167 0.085726 -0.021257 5.72238 5.16814 16.63842 -0.074457 -0.017244 0.060203 1.13374 4.75842 14.04581 -0.219167 0.085726 -0.021257 1.39827 4.53478 16.68754 0.181574 0.042053 0.018458 5.69172 5.28937 13.70207 0.087058 0.091653 0.076503 5.00351 9.48507 16.68754 0.181574 0.042053 0.018458 2.08649 0.33907 13.70207 0.087058 0.091653 0.076503 2.09048 5.79319 17.27540 -0.049875 -0.059035 -0.015251 4.98156 3.98487 13.12244 -0.015389 -0.069594 -0.130712 5.69572 0.84290 17.27540 -0.049875 -0.059035 -0.015251 1.37633 8.93516 13.12244 -0.015389 -0.069594 -0.130712 1.54448 7.81591 15.52055 0.184397 -0.099465 0.006855 6.17187 2.05096 13.81530 -0.067550 0.058975 0.138991 5.14971 2.86562 15.52055 0.184397 -0.099465 0.006855 2.56663 7.00126 13.81530 -0.067550 0.058975 0.138991 0.23822 7.14009 15.10195 0.005987 0.050308 0.054057 0.28234 2.47466 14.62287 0.004455 0.008968 -0.040218 3.84345 2.18980 15.10195 0.005987 0.050308 0.054057 3.88758 7.42496 14.62287 0.004455 0.008968 -0.040218 0.91555 1.09836 19.78734 0.168445 -0.033851 0.140081 0.90577 7.11895 22.28374 0.053454 0.084043 -0.115464 4.52079 6.04865 19.78734 0.168445 -0.033851 0.140081 4.51100 2.16866 22.28374 0.053454 0.084043 -0.115464 1.90653 9.82317 20.33471 -0.056096 0.111779 0.053806 1.95712 8.08381 21.65338 -0.054411 -0.028166 -0.014175 5.51177 4.87287 20.33471 -0.056096 0.111779 0.053806 5.56235 3.13351 21.65338 -0.054411 -0.028166 -0.014175 0.78659 4.83298 20.36155 -0.111704 -0.100997 -0.006974 1.15757 2.84442 22.51531 -0.085297 0.056183 0.057552 4.39182 -0.11732 20.36155 -0.111704 -0.100997 -0.006974 4.76280 7.79472 22.51531 -0.085297 0.056183 0.057552 1.77846 5.97510 19.78100 -0.120769 0.018062 0.151460 1.71293 1.88357 21.42580 0.043822 -0.075914 0.036560 5.38369 1.02480 19.78100 -0.120769 0.018062 0.151460 5.31816 6.83387 21.42580 0.043822 -0.075914 0.036560 2.38977 5.16689 23.64822 0.058174 0.035647 -0.042183 2.46709 3.03291 18.96985 0.127884 -0.056909 -0.055034 5.99500 0.21659 23.64822 0.058174 0.035647 -0.042183 6.07233 7.98321 18.96985 0.127884 -0.056909 -0.055034 0.32487 0.00418 23.51675 -0.053576 -0.055276 -0.008177 0.47071 7.79456 19.00383 0.016864 -0.042033 -0.091367 3.93011 4.95448 23.51675 -0.053576 -0.055276 -0.008177 4.07595 2.84427 19.00383 0.016864 -0.042033 -0.091367 ----------------------------------------------------------------------------------- total drift: -0.002555 -0.000107 -0.004417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9044767927 eV energy without entropy= -503.8832844943 energy(sigma->0) = -503.89388064 d Force = 0.3810326E-01[ 0.333E-01, 0.429E-01] d Energy = 0.3810595E-01-0.269E-05 d Force =-0.2896415E+02[-0.288E+02,-0.291E+02] d Ewald =-0.2896425E+02 0.104E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038106 1 .order -0.038103 -0.042885 -0.033321 (g-gl).g = 0.228E+00 g.g = 0.230E+00 gl.gl = 0.160E+00 g(Force) = 0.230E+00 g(Stress)= 0.000E+00 ortho =-0.137E-02 gamma = 1.42690 trial = 0.18803 opt step = 0.75211 (harmonic = 0.84309) maximal distance =0.05472136 next E = -503.962517 (d E = -0.09615) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1238513E+00 (-0.9979909E+01) number of electron 319.9999972 magnetization augmentation part 24.3015937 magnetization free energy = -0.498638180009E+03 energy without entropy= -0.498616902905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1815276E+00 (-0.1995462E+00) number of electron 319.9999972 magnetization augmentation part 24.3124120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.498819707577E+03 energy without entropy= -0.498798913505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9712213E-02 (-0.3567625E-02) number of electron 319.9999972 magnetization augmentation part 24.2909315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 1.0289 1.3028 free energy = -0.498809995363E+03 energy without entropy= -0.498789062668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1643552E-01 (-0.1921032E-01) number of electron 319.9999972 magnetization augmentation part 24.3076580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 1.8697 1.0026 0.3525 free energy = -0.498826430885E+03 energy without entropy= -0.498808060545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1210590E-01 (-0.1427621E-02) number of electron 319.9999972 magnetization augmentation part 24.3357871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 1.9488 0.9953 0.3117 0.3117 free energy = -0.498814324985E+03 energy without entropy= -0.498801868224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4606147E-02 (-0.3541584E-03) number of electron 319.9999972 magnetization augmentation part 24.2940443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 2.2631 0.8443 0.8443 0.6505 0.1610 free energy = -0.498809718838E+03 energy without entropy= -0.498790277569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.6019419E-02 (-0.1551894E-01) number of electron 319.9999972 magnetization augmentation part 24.2842737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 2.3369 1.0320 1.0320 0.4574 0.4574 0.1573 free energy = -0.498815738257E+03 energy without entropy= -0.498797784089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9017875E-02 (-0.1723041E-02) number of electron 319.9999972 magnetization augmentation part 24.2991346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 2.3712 1.0851 1.0851 0.6221 0.4563 0.4563 0.1571 free energy = -0.498806720383E+03 energy without entropy= -0.498785716183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4045247E-04 (-0.6420579E-04) number of electron 319.9999972 magnetization augmentation part 24.2992799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 2.4587 1.2548 1.2548 0.8240 0.8240 0.4621 0.4621 0.1571 free energy = -0.498806760835E+03 energy without entropy= -0.498785809145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1478002E-03 (-0.2624170E-03) number of electron 319.9999972 magnetization augmentation part 24.2965958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 2.5402 1.9734 0.9436 0.9436 1.0728 0.8366 0.4478 0.4478 0.1572 free energy = -0.498806908635E+03 energy without entropy= -0.498785837808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1683096E-03 (-0.8656711E-04) number of electron 319.9999972 magnetization augmentation part 24.2992495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 2.6377 2.0280 0.9403 0.9536 0.9536 0.8458 0.8458 0.4478 0.4478 0.1572 free energy = -0.498806740326E+03 energy without entropy= -0.498785738187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4400117E-05 (-0.1851696E-05) number of electron 319.9999972 magnetization augmentation part 24.2992495 magnetization free energy = -0.498806744726E+03 energy without entropy= -0.498785717657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5154 2 -41.5154 3 -44.4366 4 -44.4366 5 -99.8582 6 -96.1155 7 -99.8583 8 -96.1151 9 -79.6454 10 -75.8455 11 -79.6453 12 -75.8453 13 -79.7788 14 -75.4513 15 -79.7789 16 -75.4519 17 -79.2160 18 -76.2683 19 -79.2160 20 -76.2681 21 -79.5844 22 -76.0346 23 -79.5845 24 -76.0346 25 -78.4955 26 -77.0593 27 -78.4954 28 -77.0594 29 -78.6725 30 -76.6545 31 -78.6725 32 -76.6544 33 -77.3295 34 -77.5165 35 -77.3296 36 -77.5162 37 -80.4635 38 -80.9650 39 -80.4635 40 -80.9650 41 -80.1210 42 -80.8533 43 -80.1210 44 -80.8532 45 -81.7574 46 -79.8833 47 -81.7574 48 -79.8832 49 -42.4717 50 -39.7162 51 -42.4716 52 -39.7162 53 -42.2462 54 -40.2318 55 -42.2461 56 -40.2319 57 -42.3985 58 -40.1049 59 -42.3985 60 -40.1049 61 -42.4742 62 -39.7699 63 -42.4742 64 -39.7701 65 -41.0745 66 -39.8673 67 -41.0748 68 -39.8671 69 -40.1223 70 -41.2337 71 -40.1224 72 -41.2334 73 -43.2825 74 -44.7890 75 -43.2825 76 -44.7890 77 -43.4655 78 -44.2400 79 -43.4655 80 -44.2400 81 -43.4618 82 -44.9128 83 -43.4618 84 -44.9128 85 -43.1338 86 -43.8300 87 -43.1338 88 -43.8300 89 -45.6000 90 -43.3138 91 -45.6000 92 -43.3137 93 -45.4347 94 -43.1330 95 -45.4347 96 -43.1330 E-fermi : -1.9527 XC(G=0): -4.3273 alpha+bet : -3.1374 Fermi energy: -1.9527077191 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3431 2.00000 2 -28.3272 2.00000 3 -26.4520 2.00000 4 -26.4419 2.00000 5 -25.6892 2.00000 6 -25.6428 2.00000 7 -25.5730 2.00000 8 -25.5058 2.00000 9 -25.0341 2.00000 10 -24.9341 2.00000 11 -24.8019 2.00000 12 -24.7845 2.00000 13 -24.5471 2.00000 14 -24.5400 2.00000 15 -24.5278 2.00000 16 -24.5061 2.00000 17 -24.2011 2.00000 18 -24.1729 2.00000 19 -24.1105 2.00000 20 -24.0781 2.00000 21 -23.9645 2.00000 22 -23.8342 2.00000 23 -23.4158 2.00000 24 -23.3906 2.00000 25 -23.2279 2.00000 26 -23.2202 2.00000 27 -22.1714 2.00000 28 -22.1453 2.00000 29 -21.8642 2.00000 30 -21.8539 2.00000 31 -21.6727 2.00000 32 -21.5728 2.00000 33 -21.3768 2.00000 34 -21.2941 2.00000 35 -20.4437 2.00000 36 -20.3920 2.00000 37 -20.3467 2.00000 38 -20.3262 2.00000 39 -20.2739 2.00000 40 -20.1898 2.00000 41 -14.6416 2.00000 42 -14.3065 2.00000 43 -14.2827 2.00000 44 -14.1985 2.00000 45 -13.6944 2.00000 46 -13.5002 2.00000 47 -13.3558 2.00000 48 -13.2294 2.00000 49 -13.1833 2.00000 50 -12.9871 2.00000 51 -12.9651 2.00000 52 -12.7467 2.00000 53 -12.5710 2.00000 54 -12.4060 2.00000 55 -11.8571 2.00000 56 -11.7237 2.00000 57 -11.6712 2.00000 58 -11.4781 2.00000 59 -11.3917 2.00000 60 -11.3904 2.00000 61 -11.3050 2.00000 62 -11.2349 2.00000 63 -11.1328 2.00000 64 -11.0015 2.00000 65 -10.8868 2.00000 66 -10.8743 2.00000 67 -10.6225 2.00000 68 -10.6210 2.00000 69 -10.5366 2.00000 70 -10.4155 2.00000 71 -10.1055 2.00000 72 -10.0838 2.00000 73 -10.0594 2.00000 74 -9.9823 2.00000 75 -9.8715 2.00000 76 -9.8663 2.00000 77 -9.8182 2.00000 78 -9.7978 2.00000 79 -9.6634 2.00000 80 -9.5507 2.00000 81 -9.5021 2.00000 82 -9.4503 2.00000 83 -9.3854 2.00000 84 -9.3357 2.00000 85 -9.2465 2.00000 86 -8.7335 2.00000 87 -8.6883 2.00000 88 -8.6046 2.00000 89 -8.5605 2.00000 90 -8.4586 2.00000 91 -8.4554 2.00000 92 -8.3212 2.00000 93 -8.2084 2.00000 94 -8.1817 2.00000 95 -8.1569 2.00000 96 -8.1473 2.00000 97 -8.1377 2.00000 98 -7.9935 2.00000 99 -7.8888 2.00000 100 -7.8842 2.00000 101 -7.8174 2.00000 102 -7.8151 2.00000 103 -7.8005 2.00000 104 -7.7054 2.00000 105 -7.6700 2.00000 106 -7.6537 2.00000 107 -7.6213 2.00000 108 -7.6194 2.00000 109 -7.5818 2.00000 110 -7.5249 2.00000 111 -7.4301 2.00000 112 -7.3393 2.00000 113 -7.3186 2.00000 114 -7.3155 2.00000 115 -7.1315 2.00000 116 -6.9543 2.00000 117 -6.8590 2.00000 118 -6.8348 2.00000 119 -6.7681 2.00000 120 -6.7395 2.00000 121 -6.7242 2.00000 122 -6.6294 2.00000 123 -6.6242 2.00000 124 -6.4962 2.00000 125 -6.3426 2.00000 126 -6.1095 2.00000 127 -6.0789 2.00000 128 -5.9797 2.00000 129 -5.9277 2.00000 130 -5.9053 2.00000 131 -5.8695 2.00000 132 -5.8269 2.00000 133 -5.5251 2.00000 134 -5.4625 2.00000 135 -5.2964 2.00000 136 -5.2738 2.00000 137 -4.9519 2.00000 138 -4.9122 2.00000 139 -4.8744 2.00000 140 -4.7107 2.00000 141 -4.6519 2.00000 142 -4.4594 2.00000 143 -4.4414 2.00000 144 -4.4270 2.00000 145 -4.2734 2.00000 146 -4.2725 2.00000 147 -3.9922 2.00000 148 -3.9508 2.00000 149 -3.8859 2.00000 150 -3.8781 2.00000 151 -3.7944 2.00000 152 -3.7832 2.00000 153 -3.5383 2.00000 154 -3.5016 2.00000 155 -2.5571 2.00000 156 -2.4696 2.00000 157 -2.2762 2.00000 158 -2.2001 2.00000 159 -2.0200 1.94290 160 -1.9866 1.66239 161 -1.9842 1.62732 162 -0.8532 0.00000 163 -0.1054 0.00000 164 0.0106 0.00000 165 0.6729 0.00000 166 0.9603 0.00000 167 1.2149 0.00000 168 1.4698 0.00000 169 1.5708 0.00000 170 1.6917 0.00000 171 1.9222 0.00000 172 2.0415 0.00000 173 2.2214 0.00000 174 2.4072 0.00000 175 2.4988 0.00000 176 2.6012 0.00000 177 2.6997 0.00000 178 2.8451 0.00000 179 2.9539 0.00000 180 2.9868 0.00000 181 3.0360 0.00000 182 3.1421 0.00000 183 3.1528 0.00000 184 3.3102 0.00000 185 3.4019 0.00000 186 3.4182 0.00000 187 3.6317 0.00000 188 3.6457 0.00000 189 3.7609 0.00000 190 3.8351 0.00000 191 3.8578 0.00000 192 4.0455 0.00000 193 4.0693 0.00000 194 4.0712 0.00000 195 4.1899 0.00000 196 4.2303 0.00000 197 4.2523 0.00000 198 4.2985 0.00000 199 4.3950 0.00000 200 4.5013 0.00000 201 4.5969 0.00000 202 4.7414 0.00000 203 4.7683 0.00000 204 4.8096 0.00000 205 4.8523 0.00000 206 4.9115 0.00000 207 5.1161 0.00000 208 5.1806 0.00000 209 5.2629 0.00000 210 5.3259 0.00000 211 5.3379 0.00000 212 5.4029 0.00000 213 5.4568 0.00000 214 5.5526 0.00000 215 5.6061 0.00000 216 5.6512 0.00000 217 5.6642 0.00000 218 5.6967 0.00000 219 5.7223 0.00000 220 5.7770 0.00000 221 5.8115 0.00000 222 5.8180 0.00000 223 5.9143 0.00000 224 5.9182 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3371 2.00000 2 -28.3292 2.00000 3 -26.4493 2.00000 4 -26.4443 2.00000 5 -25.6802 2.00000 6 -25.6581 2.00000 7 -25.5535 2.00000 8 -25.5212 2.00000 9 -25.0067 2.00000 10 -24.9568 2.00000 11 -24.8342 2.00000 12 -24.8168 2.00000 13 -24.5438 2.00000 14 -24.5419 2.00000 15 -24.5414 2.00000 16 -24.5320 2.00000 17 -24.2069 2.00000 18 -24.2058 2.00000 19 -24.0549 2.00000 20 -24.0381 2.00000 21 -23.9043 2.00000 22 -23.8315 2.00000 23 -23.4154 2.00000 24 -23.4029 2.00000 25 -23.2225 2.00000 26 -23.2182 2.00000 27 -22.1645 2.00000 28 -22.1508 2.00000 29 -21.8834 2.00000 30 -21.8759 2.00000 31 -21.6310 2.00000 32 -21.5795 2.00000 33 -21.3521 2.00000 34 -21.3144 2.00000 35 -20.4252 2.00000 36 -20.3970 2.00000 37 -20.3563 2.00000 38 -20.3479 2.00000 39 -20.2438 2.00000 40 -20.2028 2.00000 41 -14.6180 2.00000 42 -14.4323 2.00000 43 -14.3008 2.00000 44 -14.2892 2.00000 45 -13.6563 2.00000 46 -13.5665 2.00000 47 -13.3419 2.00000 48 -13.2775 2.00000 49 -13.1099 2.00000 50 -13.0046 2.00000 51 -12.8763 2.00000 52 -12.7779 2.00000 53 -12.6831 2.00000 54 -12.3968 2.00000 55 -11.8201 2.00000 56 -11.8116 2.00000 57 -11.5058 2.00000 58 -11.4554 2.00000 59 -11.3660 2.00000 60 -11.3227 2.00000 61 -11.2080 2.00000 62 -11.1265 2.00000 63 -11.0217 2.00000 64 -10.9193 2.00000 65 -10.8732 2.00000 66 -10.7857 2.00000 67 -10.7507 2.00000 68 -10.6886 2.00000 69 -10.5825 2.00000 70 -10.5123 2.00000 71 -10.1146 2.00000 72 -10.1108 2.00000 73 -9.9793 2.00000 74 -9.9616 2.00000 75 -9.9144 2.00000 76 -9.7864 2.00000 77 -9.7499 2.00000 78 -9.7292 2.00000 79 -9.6797 2.00000 80 -9.6675 2.00000 81 -9.4789 2.00000 82 -9.4438 2.00000 83 -9.3921 2.00000 84 -9.3651 2.00000 85 -9.1861 2.00000 86 -8.9024 2.00000 87 -8.6363 2.00000 88 -8.5932 2.00000 89 -8.5740 2.00000 90 -8.4920 2.00000 91 -8.4251 2.00000 92 -8.3053 2.00000 93 -8.2468 2.00000 94 -8.1797 2.00000 95 -8.1173 2.00000 96 -8.1133 2.00000 97 -8.0832 2.00000 98 -8.0391 2.00000 99 -7.9588 2.00000 100 -7.9086 2.00000 101 -7.8724 2.00000 102 -7.8723 2.00000 103 -7.7942 2.00000 104 -7.7589 2.00000 105 -7.7547 2.00000 106 -7.6734 2.00000 107 -7.6067 2.00000 108 -7.5537 2.00000 109 -7.5182 2.00000 110 -7.5001 2.00000 111 -7.4920 2.00000 112 -7.4000 2.00000 113 -7.3289 2.00000 114 -7.3225 2.00000 115 -7.0521 2.00000 116 -6.9916 2.00000 117 -6.8869 2.00000 118 -6.8572 2.00000 119 -6.7407 2.00000 120 -6.6949 2.00000 121 -6.6917 2.00000 122 -6.6461 2.00000 123 -6.5303 2.00000 124 -6.4875 2.00000 125 -6.2792 2.00000 126 -6.1494 2.00000 127 -6.1183 2.00000 128 -6.0976 2.00000 129 -5.9248 2.00000 130 -5.9078 2.00000 131 -5.8965 2.00000 132 -5.8947 2.00000 133 -5.5457 2.00000 134 -5.5011 2.00000 135 -5.2787 2.00000 136 -5.2546 2.00000 137 -4.9712 2.00000 138 -4.9360 2.00000 139 -4.8653 2.00000 140 -4.8093 2.00000 141 -4.5688 2.00000 142 -4.4869 2.00000 143 -4.4123 2.00000 144 -4.3838 2.00000 145 -4.3090 2.00000 146 -4.2955 2.00000 147 -3.9754 2.00000 148 -3.9644 2.00000 149 -3.8805 2.00000 150 -3.8652 2.00000 151 -3.8120 2.00000 152 -3.8011 2.00000 153 -3.5211 2.00000 154 -3.5011 2.00000 155 -2.5290 2.00000 156 -2.4861 2.00000 157 -2.2531 2.00000 158 -2.2161 2.00000 159 -2.0175 1.93297 160 -2.0007 1.82552 161 -1.6267 0.00000 162 -0.8619 0.00000 163 -0.1829 0.00000 164 0.2767 0.00000 165 0.2774 0.00000 166 0.6620 0.00000 167 0.9860 0.00000 168 1.3588 0.00000 169 1.4173 0.00000 170 1.9455 0.00000 171 2.0841 0.00000 172 2.2641 0.00000 173 2.3891 0.00000 174 2.5585 0.00000 175 2.6354 0.00000 176 2.6402 0.00000 177 2.7675 0.00000 178 2.8112 0.00000 179 3.0193 0.00000 180 3.0629 0.00000 181 3.1177 0.00000 182 3.2339 0.00000 183 3.2408 0.00000 184 3.3563 0.00000 185 3.4497 0.00000 186 3.5114 0.00000 187 3.5308 0.00000 188 3.6213 0.00000 189 3.6713 0.00000 190 3.7610 0.00000 191 3.9035 0.00000 192 3.9100 0.00000 193 4.0472 0.00000 194 4.0532 0.00000 195 4.1800 0.00000 196 4.2242 0.00000 197 4.3226 0.00000 198 4.4040 0.00000 199 4.4281 0.00000 200 4.5535 0.00000 201 4.5578 0.00000 202 4.6291 0.00000 203 4.7039 0.00000 204 4.7425 0.00000 205 4.8624 0.00000 206 4.9687 0.00000 207 4.9835 0.00000 208 5.1103 0.00000 209 5.1784 0.00000 210 5.2908 0.00000 211 5.3474 0.00000 212 5.3805 0.00000 213 5.4175 0.00000 214 5.4920 0.00000 215 5.5369 0.00000 216 5.6322 0.00000 217 5.6982 0.00000 218 5.7334 0.00000 219 5.7667 0.00000 220 5.8048 0.00000 221 5.9310 0.00000 222 5.9383 0.00000 223 5.9900 0.00000 224 6.0458 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3352 2.00000 2 -28.3352 2.00000 3 -26.4470 2.00000 4 -26.4470 2.00000 5 -25.6724 2.00000 6 -25.6724 2.00000 7 -25.5339 2.00000 8 -25.5338 2.00000 9 -24.9814 2.00000 10 -24.9814 2.00000 11 -24.7953 2.00000 12 -24.7953 2.00000 13 -24.5376 2.00000 14 -24.5374 2.00000 15 -24.5258 2.00000 16 -24.5257 2.00000 17 -24.1943 2.00000 18 -24.1943 2.00000 19 -24.0950 2.00000 20 -24.0950 2.00000 21 -23.8865 2.00000 22 -23.8865 2.00000 23 -23.4045 2.00000 24 -23.4045 2.00000 25 -23.2246 2.00000 26 -23.2245 2.00000 27 -22.1598 2.00000 28 -22.1596 2.00000 29 -21.8592 2.00000 30 -21.8590 2.00000 31 -21.6203 2.00000 32 -21.6203 2.00000 33 -21.3398 2.00000 34 -21.3398 2.00000 35 -20.4122 2.00000 36 -20.4122 2.00000 37 -20.3380 2.00000 38 -20.3379 2.00000 39 -20.2328 2.00000 40 -20.2326 2.00000 41 -14.4731 2.00000 42 -14.4731 2.00000 43 -14.2948 2.00000 44 -14.2948 2.00000 45 -13.5452 2.00000 46 -13.5452 2.00000 47 -13.2898 2.00000 48 -13.2898 2.00000 49 -12.9865 2.00000 50 -12.9865 2.00000 51 -12.8540 2.00000 52 -12.8540 2.00000 53 -12.6821 2.00000 54 -12.6820 2.00000 55 -11.6567 2.00000 56 -11.6566 2.00000 57 -11.5340 2.00000 58 -11.5340 2.00000 59 -11.4469 2.00000 60 -11.4469 2.00000 61 -11.3074 2.00000 62 -11.3074 2.00000 63 -10.9545 2.00000 64 -10.9545 2.00000 65 -10.8236 2.00000 66 -10.8235 2.00000 67 -10.7240 2.00000 68 -10.7240 2.00000 69 -10.6478 2.00000 70 -10.6478 2.00000 71 -10.0780 2.00000 72 -10.0780 2.00000 73 -10.0235 2.00000 74 -10.0233 2.00000 75 -9.8251 2.00000 76 -9.8251 2.00000 77 -9.6659 2.00000 78 -9.6658 2.00000 79 -9.5853 2.00000 80 -9.5853 2.00000 81 -9.5071 2.00000 82 -9.5071 2.00000 83 -9.4554 2.00000 84 -9.4553 2.00000 85 -9.0552 2.00000 86 -9.0551 2.00000 87 -8.5958 2.00000 88 -8.5958 2.00000 89 -8.4989 2.00000 90 -8.4988 2.00000 91 -8.3126 2.00000 92 -8.3126 2.00000 93 -8.2676 2.00000 94 -8.2676 2.00000 95 -8.1152 2.00000 96 -8.1152 2.00000 97 -8.0428 2.00000 98 -8.0427 2.00000 99 -7.9136 2.00000 100 -7.9135 2.00000 101 -7.8338 2.00000 102 -7.8338 2.00000 103 -7.7220 2.00000 104 -7.7220 2.00000 105 -7.6389 2.00000 106 -7.6389 2.00000 107 -7.6097 2.00000 108 -7.6097 2.00000 109 -7.5717 2.00000 110 -7.5717 2.00000 111 -7.4046 2.00000 112 -7.4045 2.00000 113 -7.3328 2.00000 114 -7.3328 2.00000 115 -7.1084 2.00000 116 -7.1084 2.00000 117 -6.8518 2.00000 118 -6.8517 2.00000 119 -6.7131 2.00000 120 -6.7131 2.00000 121 -6.7026 2.00000 122 -6.7026 2.00000 123 -6.5319 2.00000 124 -6.5318 2.00000 125 -6.2084 2.00000 126 -6.2084 2.00000 127 -6.0325 2.00000 128 -6.0324 2.00000 129 -5.9162 2.00000 130 -5.9162 2.00000 131 -5.8513 2.00000 132 -5.8513 2.00000 133 -5.4859 2.00000 134 -5.4859 2.00000 135 -5.2910 2.00000 136 -5.2909 2.00000 137 -4.9345 2.00000 138 -4.9344 2.00000 139 -4.7721 2.00000 140 -4.7720 2.00000 141 -4.5561 2.00000 142 -4.5560 2.00000 143 -4.4330 2.00000 144 -4.4330 2.00000 145 -4.2990 2.00000 146 -4.2990 2.00000 147 -3.9677 2.00000 148 -3.9677 2.00000 149 -3.8554 2.00000 150 -3.8554 2.00000 151 -3.8218 2.00000 152 -3.8217 2.00000 153 -3.5142 2.00000 154 -3.5142 2.00000 155 -2.5092 2.00000 156 -2.5091 2.00000 157 -2.2374 2.00000 158 -2.2374 2.00000 159 -2.0066 1.87266 160 -2.0065 1.87184 161 -1.5869 0.00000 162 -1.5869 0.00000 163 0.3802 0.00000 164 0.3802 0.00000 165 0.7494 0.00000 166 0.7494 0.00000 167 1.2964 0.00000 168 1.2964 0.00000 169 1.4346 0.00000 170 1.4346 0.00000 171 1.7625 0.00000 172 1.7625 0.00000 173 2.4254 0.00000 174 2.4255 0.00000 175 2.5927 0.00000 176 2.5927 0.00000 177 2.7888 0.00000 178 2.7888 0.00000 179 2.9777 0.00000 180 2.9777 0.00000 181 3.1493 0.00000 182 3.1494 0.00000 183 3.2670 0.00000 184 3.2670 0.00000 185 3.4644 0.00000 186 3.4645 0.00000 187 3.5914 0.00000 188 3.5914 0.00000 189 3.8440 0.00000 190 3.8441 0.00000 191 3.9543 0.00000 192 3.9544 0.00000 193 4.1365 0.00000 194 4.1366 0.00000 195 4.2774 0.00000 196 4.2774 0.00000 197 4.3746 0.00000 198 4.3747 0.00000 199 4.4817 0.00000 200 4.4818 0.00000 201 4.6437 0.00000 202 4.6439 0.00000 203 4.7444 0.00000 204 4.7447 0.00000 205 4.8764 0.00000 206 4.8766 0.00000 207 5.0616 0.00000 208 5.0616 0.00000 209 5.1229 0.00000 210 5.1230 0.00000 211 5.3094 0.00000 212 5.3095 0.00000 213 5.3608 0.00000 214 5.3612 0.00000 215 5.5119 0.00000 216 5.5119 0.00000 217 5.6232 0.00000 218 5.6233 0.00000 219 5.7342 0.00000 220 5.7349 0.00000 221 5.8543 0.00000 222 5.8545 0.00000 223 5.9760 0.00000 224 5.9760 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3339 2.00000 2 -28.3324 2.00000 3 -26.4472 2.00000 4 -26.4463 2.00000 5 -25.6915 2.00000 6 -25.6419 2.00000 7 -25.5625 2.00000 8 -25.5195 2.00000 9 -25.0133 2.00000 10 -24.9389 2.00000 11 -24.8729 2.00000 12 -24.7617 2.00000 13 -24.5744 2.00000 14 -24.5404 2.00000 15 -24.5371 2.00000 16 -24.5365 2.00000 17 -24.2123 2.00000 18 -24.2056 2.00000 19 -24.0703 2.00000 20 -24.0144 2.00000 21 -23.8924 2.00000 22 -23.8426 2.00000 23 -23.4113 2.00000 24 -23.4066 2.00000 25 -23.2250 2.00000 26 -23.2161 2.00000 27 -22.1599 2.00000 28 -22.1568 2.00000 29 -21.8876 2.00000 30 -21.8756 2.00000 31 -21.6204 2.00000 32 -21.5743 2.00000 33 -21.3686 2.00000 34 -21.3088 2.00000 35 -20.4300 2.00000 36 -20.3930 2.00000 37 -20.3573 2.00000 38 -20.3415 2.00000 39 -20.2550 2.00000 40 -20.1957 2.00000 41 -14.5969 2.00000 42 -14.4697 2.00000 43 -14.3046 2.00000 44 -14.2866 2.00000 45 -13.7007 2.00000 46 -13.4632 2.00000 47 -13.3185 2.00000 48 -13.2912 2.00000 49 -13.0848 2.00000 50 -12.9603 2.00000 51 -12.8791 2.00000 52 -12.8483 2.00000 53 -12.6554 2.00000 54 -12.6019 2.00000 55 -11.7111 2.00000 56 -11.6467 2.00000 57 -11.5153 2.00000 58 -11.5067 2.00000 59 -11.4437 2.00000 60 -11.3335 2.00000 61 -11.1760 2.00000 62 -11.1548 2.00000 63 -10.9802 2.00000 64 -10.9044 2.00000 65 -10.8913 2.00000 66 -10.7911 2.00000 67 -10.7388 2.00000 68 -10.6767 2.00000 69 -10.6481 2.00000 70 -10.5390 2.00000 71 -10.1044 2.00000 72 -10.0798 2.00000 73 -10.0171 2.00000 74 -9.9631 2.00000 75 -9.8730 2.00000 76 -9.8190 2.00000 77 -9.7743 2.00000 78 -9.6559 2.00000 79 -9.6542 2.00000 80 -9.5673 2.00000 81 -9.5560 2.00000 82 -9.4485 2.00000 83 -9.4121 2.00000 84 -9.3917 2.00000 85 -9.1092 2.00000 86 -9.1007 2.00000 87 -8.6374 2.00000 88 -8.5683 2.00000 89 -8.5312 2.00000 90 -8.5146 2.00000 91 -8.3810 2.00000 92 -8.3512 2.00000 93 -8.1963 2.00000 94 -8.1904 2.00000 95 -8.1608 2.00000 96 -8.0860 2.00000 97 -8.0592 2.00000 98 -8.0357 2.00000 99 -7.9725 2.00000 100 -7.9378 2.00000 101 -7.8605 2.00000 102 -7.8442 2.00000 103 -7.7370 2.00000 104 -7.7263 2.00000 105 -7.6881 2.00000 106 -7.6422 2.00000 107 -7.5968 2.00000 108 -7.5958 2.00000 109 -7.5573 2.00000 110 -7.4850 2.00000 111 -7.4486 2.00000 112 -7.4219 2.00000 113 -7.3748 2.00000 114 -7.3046 2.00000 115 -7.1755 2.00000 116 -7.0666 2.00000 117 -6.9343 2.00000 118 -6.7899 2.00000 119 -6.7208 2.00000 120 -6.6968 2.00000 121 -6.6738 2.00000 122 -6.6667 2.00000 123 -6.5377 2.00000 124 -6.4013 2.00000 125 -6.2422 2.00000 126 -6.2367 2.00000 127 -6.1210 2.00000 128 -6.1005 2.00000 129 -5.9335 2.00000 130 -5.9326 2.00000 131 -5.8935 2.00000 132 -5.8592 2.00000 133 -5.5756 2.00000 134 -5.4614 2.00000 135 -5.2633 2.00000 136 -5.2563 2.00000 137 -4.9701 2.00000 138 -4.9327 2.00000 139 -4.8492 2.00000 140 -4.8074 2.00000 141 -4.5541 2.00000 142 -4.5257 2.00000 143 -4.4121 2.00000 144 -4.3944 2.00000 145 -4.3141 2.00000 146 -4.2777 2.00000 147 -3.9826 2.00000 148 -3.9523 2.00000 149 -3.8905 2.00000 150 -3.8530 2.00000 151 -3.8359 2.00000 152 -3.8014 2.00000 153 -3.5168 2.00000 154 -3.4952 2.00000 155 -2.5445 2.00000 156 -2.4804 2.00000 157 -2.2487 2.00000 158 -2.2127 2.00000 159 -2.0130 1.91175 160 -2.0025 1.84121 161 -1.2935 0.00000 162 -1.2763 0.00000 163 -0.2546 0.00000 164 -0.1174 0.00000 165 0.7537 0.00000 166 0.8345 0.00000 167 1.2214 0.00000 168 1.4639 0.00000 169 1.6674 0.00000 170 1.7454 0.00000 171 1.9233 0.00000 172 1.9501 0.00000 173 2.4575 0.00000 174 2.5282 0.00000 175 2.5858 0.00000 176 2.5956 0.00000 177 2.7595 0.00000 178 2.7983 0.00000 179 2.9209 0.00000 180 2.9802 0.00000 181 3.0833 0.00000 182 3.2334 0.00000 183 3.3041 0.00000 184 3.3754 0.00000 185 3.3987 0.00000 186 3.4109 0.00000 187 3.5796 0.00000 188 3.6107 0.00000 189 3.6728 0.00000 190 3.8119 0.00000 191 3.9182 0.00000 192 3.9352 0.00000 193 3.9966 0.00000 194 4.0789 0.00000 195 4.1753 0.00000 196 4.2087 0.00000 197 4.3015 0.00000 198 4.3444 0.00000 199 4.5303 0.00000 200 4.5991 0.00000 201 4.6747 0.00000 202 4.7267 0.00000 203 4.8436 0.00000 204 4.8511 0.00000 205 4.9414 0.00000 206 5.0054 0.00000 207 5.0541 0.00000 208 5.1396 0.00000 209 5.1471 0.00000 210 5.1782 0.00000 211 5.2523 0.00000 212 5.2958 0.00000 213 5.4449 0.00000 214 5.5054 0.00000 215 5.5247 0.00000 216 5.6040 0.00000 217 5.6371 0.00000 218 5.6590 0.00000 219 5.7023 0.00000 220 5.7470 0.00000 221 5.7965 0.00000 222 5.8705 0.00000 223 5.9393 0.00000 224 6.0076 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.001 0.006 -0.003 9.683 30.956 0.002 0.010 -0.006 0.005 0.022 -0.013 0.000 0.002 6.919 0.001 -0.000 10.353 0.002 -0.001 0.002 0.010 0.001 6.920 0.001 0.002 10.354 0.001 -0.001 -0.006 -0.000 0.001 6.919 -0.001 0.001 10.352 0.001 0.005 10.353 0.002 -0.001 14.571 0.002 -0.002 0.006 0.022 0.002 10.354 0.001 0.002 14.573 0.003 -0.003 -0.013 -0.001 0.001 10.352 -0.002 0.003 14.569 -0.001 -0.001 -0.004 0.000 0.003 -0.005 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.001 0.009 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.905 -0.043 -0.008 -0.045 0.024 0.001 0.006 -0.004 0.009 0.005 -0.008 -0.014 0.018 -0.043 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.096 0.001 0.004 -0.010 -0.000 -0.001 0.002 0.001 0.003 -0.001 -0.008 -0.045 0.002 0.001 0.100 -0.008 -0.000 -0.011 0.001 -0.002 0.001 -0.001 0.019 -0.012 0.024 -0.002 0.004 -0.008 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.010 -0.021 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.006 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.002 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.008 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.014 0.001 -0.001 0.019 -0.021 0.000 -0.002 0.002 0.009 0.004 -0.012 0.042 -0.005 0.018 -0.001 -0.008 -0.012 0.000 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289644 Edisp (eV): -5.15405 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78121.44130 78124.77896-84653.82745 -156.42581 613.70512 31.13283 Hartree 82869.23866 83126.22024-77135.52483 -87.00595 300.92998 64.90182 E(xc) -1469.75398 -1471.14427 -1472.81818 -0.59936 1.62042 -0.26171 Local ************************157462.85672 234.12973 -836.26550 -113.72041 n-local -844.48803 -840.57483 -850.24373 -0.67734 2.56851 0.67700 augment 204.37871 214.14045 217.62379 0.47735 -5.28912 1.24112 Kinetic 6030.21084 6158.31851 6223.28534 9.28111 -76.62375 17.43517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.61139 -6.69279 -5.80093 0.04203 0.13970 -0.01427 ------------------------------------------------------------------------------------- Total 2.84127 1.44355 -1.71063 -0.77824 0.78537 1.39156 in kB 2.45259 1.24607 -1.47662 -0.67178 0.67793 1.20120 external pressure = 0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.582E+01 -.391E+01 0.145E+03 -.508E+01 0.363E+01 -.147E+03 -.878E+00 0.244E+00 0.155E+01 0.106E-03 0.268E-03 0.199E-03 0.582E+01 -.391E+01 0.145E+03 -.508E+01 0.363E+01 -.147E+03 -.878E+00 0.244E+00 0.155E+01 0.214E-03 -.517E-05 0.627E-04 0.363E+01 -.785E+00 -.278E+03 -.401E+01 0.656E+00 0.277E+03 0.441E+00 -.355E-01 0.174E+01 0.336E-04 0.871E-04 0.280E-02 0.363E+01 -.785E+00 -.278E+03 -.401E+01 0.656E+00 0.277E+03 0.441E+00 -.355E-01 0.174E+01 0.328E-04 0.114E-03 0.281E-02 -.210E+01 -.177E+02 -.291E+03 0.178E+01 0.197E+02 0.286E+03 0.114E+00 -.220E+01 0.552E+01 0.505E-04 -.150E-03 -.325E-02 0.407E+01 0.118E+02 0.989E+03 -.564E+01 -.138E+02 -.995E+03 0.176E+01 0.197E+01 0.579E+01 0.791E-03 -.611E-03 0.429E-02 -.210E+01 -.177E+02 -.291E+03 0.178E+01 0.197E+02 0.286E+03 0.114E+00 -.220E+01 0.552E+01 0.657E-04 -.286E-04 -.314E-02 0.406E+01 0.118E+02 0.989E+03 -.564E+01 -.138E+02 -.995E+03 0.176E+01 0.197E+01 0.579E+01 0.110E-02 0.339E-03 0.102E-01 -.194E+03 0.108E+03 -.235E+03 0.230E+03 -.129E+03 0.230E+03 -.359E+02 0.211E+02 0.528E+01 0.618E-03 -.324E-03 -.501E-02 0.210E+03 -.168E+03 0.108E+04 -.241E+03 0.199E+03 -.110E+04 0.309E+02 -.309E+02 0.129E+02 -.141E-02 0.751E-02 0.720E-02 -.194E+03 0.108E+03 -.235E+03 0.230E+03 -.129E+03 0.230E+03 -.359E+02 0.211E+02 0.528E+01 0.599E-03 -.340E-03 -.513E-02 0.210E+03 -.168E+03 0.108E+04 -.241E+03 0.199E+03 -.110E+04 0.309E+02 -.309E+02 0.129E+02 -.677E-03 0.512E-02 0.730E-02 -.120E+02 -.910E+02 -.828E+03 0.127E+02 0.103E+03 0.862E+03 -.724E+00 -.121E+02 -.343E+02 0.619E-03 0.144E-02 0.580E-03 0.662E+01 0.213E+03 0.128E+04 -.788E+01 -.249E+03 -.131E+04 0.127E+01 0.370E+02 0.387E+02 0.241E-03 0.194E-02 0.593E-02 -.120E+02 -.910E+02 -.828E+03 0.127E+02 0.103E+03 0.862E+03 -.724E+00 -.121E+02 -.343E+02 0.617E-03 0.154E-02 0.641E-03 0.662E+01 0.213E+03 0.128E+04 -.788E+01 -.249E+03 -.131E+04 0.127E+01 0.370E+02 0.387E+02 0.402E-03 0.237E-02 0.493E-02 -.360E+01 -.191E+03 0.101E+03 0.370E+01 0.227E+03 -.137E+03 0.133E-01 -.358E+02 0.359E+02 0.871E-04 -.142E-02 -.111E-01 0.584E+02 0.123E+03 0.509E+03 -.648E+02 -.139E+03 -.479E+03 0.626E+01 0.157E+02 -.302E+02 -.162E-02 0.981E-04 0.499E-02 -.360E+01 -.191E+03 0.101E+03 0.370E+01 0.227E+03 -.137E+03 0.133E-01 -.358E+02 0.359E+02 0.631E-04 -.106E-02 -.110E-01 0.584E+02 0.123E+03 0.509E+03 -.648E+02 -.139E+03 -.479E+03 0.626E+01 0.157E+02 -.302E+02 -.255E-02 -.972E-03 0.843E-02 0.180E+03 0.126E+03 -.213E+03 -.213E+03 -.151E+03 0.205E+03 0.322E+02 0.255E+02 0.854E+01 0.236E-03 -.427E-03 -.492E-02 -.254E+03 -.867E+02 0.103E+04 0.290E+03 0.104E+03 -.103E+04 -.363E+02 -.173E+02 0.642E+01 0.292E-02 0.238E-02 0.103E-01 0.180E+03 0.126E+03 -.213E+03 -.213E+03 -.151E+03 0.205E+03 0.322E+02 0.255E+02 0.854E+01 0.249E-03 -.455E-03 -.476E-02 -.254E+03 -.867E+02 0.103E+04 0.290E+03 0.104E+03 -.103E+04 -.363E+02 -.173E+02 0.642E+01 0.276E-02 0.322E-02 0.111E-01 -.232E+02 -.241E+02 0.229E+03 0.757E+01 0.243E+02 -.265E+03 0.158E+02 -.334E+00 0.359E+02 -.262E-04 0.118E-04 -.441E-02 0.309E+02 0.373E+02 0.563E+03 -.250E+02 -.475E+02 -.535E+03 -.568E+01 0.983E+01 -.280E+02 -.160E-02 -.947E-03 0.347E-02 -.232E+02 -.241E+02 0.229E+03 0.757E+01 0.243E+02 -.265E+03 0.158E+02 -.334E+00 0.359E+02 -.293E-03 0.187E-03 -.441E-02 0.309E+02 0.373E+02 0.563E+03 -.250E+02 -.475E+02 -.535E+03 -.568E+01 0.983E+01 -.280E+02 0.560E-03 -.351E-02 0.227E-02 -.265E+02 0.474E+02 0.726E+02 0.631E+02 -.692E+02 -.698E+02 -.366E+02 0.216E+02 -.298E+01 0.129E-02 0.858E-03 -.332E-02 0.448E+02 -.653E+02 0.783E+03 -.727E+02 0.756E+02 -.776E+03 0.279E+02 -.105E+02 -.716E+01 -.218E-02 -.160E-02 0.483E-02 -.265E+02 0.474E+02 0.726E+02 0.631E+02 -.692E+02 -.698E+02 -.366E+02 0.216E+02 -.298E+01 0.990E-03 0.565E-03 -.354E-02 0.448E+02 -.653E+02 0.783E+03 -.727E+02 0.756E+02 -.776E+03 0.279E+02 -.105E+02 -.716E+01 -.866E-03 0.282E-02 0.548E-02 0.464E+02 -.132E+02 0.202E+03 -.679E+02 0.282E+02 -.174E+03 0.215E+02 -.151E+02 -.280E+02 0.397E-02 0.654E-03 -.171E-02 -.449E+02 -.711E+01 0.500E+03 0.290E+02 -.893E+01 -.475E+03 0.158E+02 0.160E+02 -.248E+02 0.149E-02 0.116E-02 0.505E-03 0.464E+02 -.132E+02 0.202E+03 -.679E+02 0.282E+02 -.174E+03 0.215E+02 -.151E+02 -.280E+02 0.345E-02 0.413E-03 -.412E-02 -.449E+02 -.711E+01 0.500E+03 0.290E+02 -.893E+01 -.475E+03 0.158E+02 0.160E+02 -.248E+02 0.355E-02 0.777E-03 0.327E-02 -.121E+01 -.387E+01 -.755E+03 -.115E+02 0.693E+01 0.783E+03 0.129E+02 -.312E+01 -.275E+02 0.260E-03 -.544E-03 0.301E-02 -.184E+02 0.259E+01 -.109E+04 0.530E+01 0.287E+02 0.111E+04 0.131E+02 -.310E+02 -.218E+02 -.140E-02 -.201E-02 0.192E-01 -.121E+01 -.387E+01 -.755E+03 -.115E+02 0.693E+01 0.783E+03 0.129E+02 -.312E+01 -.275E+02 0.248E-03 -.449E-03 0.296E-02 -.184E+02 0.259E+01 -.109E+04 0.530E+01 0.287E+02 0.111E+04 0.131E+02 -.310E+02 -.218E+02 -.139E-02 -.198E-02 0.192E-01 0.142E+02 -.863E+01 -.769E+03 0.501E+00 0.116E+02 0.796E+03 -.148E+02 -.304E+01 -.270E+02 -.280E-02 0.349E-03 0.527E-02 -.245E+02 0.511E+01 -.104E+04 0.598E+02 0.721E+01 0.104E+04 -.353E+02 -.122E+02 -.120E+01 0.651E-03 -.686E-03 0.106E-01 0.142E+02 -.863E+01 -.769E+03 0.501E+00 0.116E+02 0.796E+03 -.148E+02 -.304E+01 -.270E+02 -.282E-02 0.225E-03 0.529E-02 -.245E+02 0.511E+01 -.104E+04 0.598E+02 0.721E+01 0.104E+04 -.353E+02 -.122E+02 -.120E+01 0.657E-03 -.688E-03 0.106E-01 0.186E+02 -.551E+02 -.108E+04 -.190E+02 0.729E+02 0.104E+04 0.453E+00 -.176E+02 0.379E+02 -.151E-02 0.380E-03 0.143E-01 0.349E+01 0.106E+02 -.459E+03 -.229E+01 -.547E+01 0.488E+03 -.129E+01 -.516E+01 -.285E+02 0.771E-03 -.113E-03 -.904E-03 0.186E+02 -.551E+02 -.108E+04 -.190E+02 0.729E+02 0.104E+04 0.453E+00 -.176E+02 0.379E+02 -.151E-02 0.355E-03 0.143E-01 0.349E+01 0.106E+02 -.459E+03 -.229E+01 -.547E+01 0.488E+03 -.129E+01 -.516E+01 -.285E+02 0.781E-03 -.216E-03 -.988E-03 0.401E+01 -.445E+02 -.335E+02 -.570E+01 0.500E+02 0.398E+02 0.170E+01 -.542E+01 -.617E+01 -.805E-04 -.581E-04 -.106E-02 0.440E+01 0.213E+02 0.171E+03 -.250E+01 -.245E+02 -.176E+03 -.187E+01 0.334E+01 0.504E+01 -.496E-03 0.386E-03 0.147E-02 0.401E+01 -.445E+02 -.335E+02 -.570E+01 0.500E+02 0.398E+02 0.170E+01 -.542E+01 -.617E+01 -.107E-03 -.368E-04 -.107E-02 0.440E+01 0.213E+02 0.171E+03 -.250E+01 -.245E+02 -.176E+03 -.187E+01 0.334E+01 0.504E+01 0.240E-03 -.227E-03 0.916E-03 -.570E+02 0.313E+02 0.113E+02 0.633E+02 -.360E+02 -.895E+01 -.638E+01 0.475E+01 -.224E+01 -.104E-03 -.994E-04 -.878E-03 0.356E+02 -.231E+02 0.126E+03 -.406E+02 0.284E+02 -.128E+03 0.477E+01 -.516E+01 0.202E+01 -.219E-04 -.750E-04 0.708E-03 -.570E+02 0.313E+02 0.113E+02 0.633E+02 -.360E+02 -.895E+01 -.638E+01 0.475E+01 -.224E+01 -.130E-03 -.501E-04 -.874E-03 0.356E+02 -.231E+02 0.126E+03 -.406E+02 0.284E+02 -.128E+03 0.477E+01 -.516E+01 0.202E+01 0.100E-03 -.405E-03 0.941E-03 0.646E+02 0.277E+02 0.483E+02 -.717E+02 -.307E+02 -.508E+02 0.721E+01 0.313E+01 0.254E+01 -.176E-03 -.105E-03 -.804E-03 -.417E+02 -.259E+02 0.122E+03 0.488E+02 0.299E+02 -.122E+03 -.678E+01 -.386E+01 -.347E+00 -.211E-03 -.228E-03 0.116E-02 0.646E+02 0.277E+02 0.483E+02 -.717E+02 -.307E+02 -.508E+02 0.721E+01 0.313E+01 0.254E+01 -.196E-03 -.146E-03 -.843E-03 -.417E+02 -.259E+02 0.122E+03 0.488E+02 0.299E+02 -.122E+03 -.678E+01 -.386E+01 -.347E+00 0.173E-04 0.182E-03 0.881E-03 0.177E+02 -.585E+02 -.112E+02 -.192E+02 0.664E+02 0.140E+02 0.135E+01 -.774E+01 -.270E+01 0.141E-03 0.135E-03 -.915E-03 -.152E+02 0.262E+02 0.187E+03 0.162E+02 -.322E+02 -.191E+03 -.104E+01 0.596E+01 0.418E+01 -.151E-03 -.563E-03 0.108E-02 0.177E+02 -.585E+02 -.112E+02 -.192E+02 0.664E+02 0.140E+02 0.135E+01 -.774E+01 -.270E+01 0.116E-03 0.813E-04 -.918E-03 -.152E+02 0.262E+02 0.187E+03 0.162E+02 -.322E+02 -.191E+03 -.104E+01 0.596E+01 0.418E+01 0.151E-03 0.582E-03 0.120E-02 -.679E+02 -.439E+01 0.614E+02 0.756E+02 0.401E+01 -.630E+02 -.768E+01 0.318E+00 0.171E+01 0.143E-03 0.859E-04 0.208E-04 -.223E+01 -.263E+01 0.164E+03 -.646E+00 0.322E+01 -.169E+03 0.287E+01 -.521E+00 0.513E+01 -.149E-03 0.196E-03 0.454E-03 -.679E+02 -.439E+01 0.614E+02 0.756E+02 0.401E+01 -.630E+02 -.768E+01 0.318E+00 0.171E+01 -.163E-05 0.866E-04 -.328E-03 -.223E+01 -.263E+01 0.164E+03 -.646E+00 0.322E+01 -.169E+03 0.287E+01 -.521E+00 0.513E+01 0.507E-03 0.181E-04 0.126E-02 0.273E+02 0.362E+02 0.847E+02 -.296E+02 -.407E+02 -.886E+02 0.220E+01 0.452E+01 0.409E+01 0.120E-03 0.665E-04 0.407E-03 -.609E+02 -.408E+02 0.101E+03 0.677E+02 0.453E+02 -.101E+03 -.677E+01 -.438E+01 0.773E+00 0.108E-03 0.104E-03 0.306E-03 0.273E+02 0.362E+02 0.847E+02 -.296E+02 -.407E+02 -.886E+02 0.220E+01 0.452E+01 0.409E+01 0.182E-03 0.221E-03 0.259E-04 -.609E+02 -.408E+02 0.101E+03 0.677E+02 0.453E+02 -.101E+03 -.677E+01 -.438E+01 0.773E+00 0.723E-04 0.473E-04 0.568E-03 0.604E+01 -.143E+02 -.459E+02 -.722E+01 0.180E+02 0.409E+02 0.134E+01 -.368E+01 0.521E+01 0.229E-04 -.107E-03 0.962E-04 0.217E+02 0.799E+02 -.183E+03 -.239E+02 -.880E+02 0.183E+03 0.228E+01 0.802E+01 -.549E+00 0.610E-04 -.144E-03 0.253E-02 0.604E+01 -.143E+02 -.459E+02 -.722E+01 0.180E+02 0.409E+02 0.134E+01 -.368E+01 0.521E+01 0.197E-04 -.871E-04 0.797E-04 0.217E+02 0.799E+02 -.183E+03 -.239E+02 -.880E+02 0.183E+03 0.228E+01 0.802E+01 -.549E+00 0.612E-04 -.144E-03 0.254E-02 -.422E+02 0.166E+02 -.980E+02 0.472E+02 -.203E+02 0.965E+02 -.516E+01 0.390E+01 0.161E+01 -.219E-04 -.146E-04 0.564E-03 -.556E+02 0.199E+01 -.130E+03 0.618E+02 -.167E+01 0.125E+03 -.612E+01 -.396E+00 0.477E+01 0.131E-03 -.144E-03 0.172E-02 -.422E+02 0.166E+02 -.980E+02 0.472E+02 -.203E+02 0.965E+02 -.516E+01 0.390E+01 0.161E+01 -.263E-04 0.951E-05 0.563E-03 -.556E+02 0.199E+01 -.130E+03 0.618E+02 -.167E+01 0.125E+03 -.612E+01 -.396E+00 0.477E+01 0.128E-03 -.138E-03 0.173E-02 0.486E+02 0.172E+02 -.106E+03 -.548E+02 -.211E+02 0.105E+03 0.620E+01 0.389E+01 0.136E+01 -.614E-05 0.807E-04 0.620E-03 0.674E+02 -.175E+02 -.225E+03 -.742E+02 0.191E+02 0.229E+03 0.683E+01 -.159E+01 -.447E+01 -.225E-03 0.859E-04 0.244E-02 0.486E+02 0.172E+02 -.106E+03 -.548E+02 -.211E+02 0.105E+03 0.620E+01 0.389E+01 0.136E+01 -.969E-05 0.577E-04 0.620E-03 0.674E+02 -.175E+02 -.225E+03 -.742E+02 0.191E+02 0.229E+03 0.683E+01 -.159E+01 -.447E+01 -.225E-03 0.839E-04 0.243E-02 -.211E+01 -.204E+02 -.515E+02 0.320E+01 0.247E+02 0.464E+02 -.124E+01 -.425E+01 0.525E+01 -.719E-04 0.326E-04 0.916E-04 0.635E+01 0.448E+02 -.123E+03 -.806E+01 -.506E+02 0.119E+03 0.174E+01 0.569E+01 0.423E+01 0.540E-04 0.168E-04 0.151E-02 -.211E+01 -.204E+02 -.515E+02 0.320E+01 0.247E+02 0.464E+02 -.124E+01 -.425E+01 0.525E+01 -.752E-04 0.824E-05 0.108E-03 0.635E+01 0.448E+02 -.123E+03 -.806E+01 -.506E+02 0.119E+03 0.174E+01 0.569E+01 0.423E+01 0.539E-04 0.220E-04 0.150E-02 0.683E+02 0.609E+00 -.234E+03 -.748E+02 -.930E+00 0.240E+03 0.649E+01 0.345E+00 -.517E+01 -.819E-04 0.160E-03 0.247E-02 0.405E+02 0.295E+01 -.866E+01 -.470E+02 -.351E+01 0.398E+01 0.661E+01 0.457E+00 0.453E+01 -.798E-04 0.665E-04 -.565E-03 0.683E+02 0.609E+00 -.234E+03 -.748E+02 -.930E+00 0.240E+03 0.649E+01 0.345E+00 -.517E+01 -.808E-04 0.156E-03 0.247E-02 0.405E+02 0.295E+01 -.866E+01 -.470E+02 -.351E+01 0.398E+01 0.661E+01 0.457E+00 0.453E+01 -.785E-04 0.452E-04 -.579E-03 -.674E+02 0.179E+02 -.228E+03 0.743E+02 -.205E+02 0.232E+03 -.688E+01 0.256E+01 -.398E+01 0.800E-05 -.107E-03 0.256E-02 -.317E+02 0.156E+02 -.162E+02 0.380E+02 -.177E+02 0.121E+02 -.625E+01 0.204E+01 0.397E+01 0.581E-04 0.172E-04 -.447E-03 -.674E+02 0.179E+02 -.228E+03 0.743E+02 -.205E+02 0.232E+03 -.688E+01 0.256E+01 -.398E+01 0.869E-05 -.103E-03 0.256E-02 -.317E+02 0.156E+02 -.162E+02 0.380E+02 -.177E+02 0.121E+02 -.625E+01 0.204E+01 0.397E+01 0.523E-04 0.322E-04 -.424E-03 ----------------------------------------------------------------------------------------------- -.170E+02 0.707E+02 0.688E+02 0.107E-12 0.753E-12 0.959E-12 0.170E+02 -.707E+02 -.690E+02 0.757E-02 0.167E-01 0.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09444 -0.10670 15.11579 -0.124977 -0.026402 0.176972 3.51079 4.84359 15.11579 -0.124977 -0.026402 0.176972 6.77258 9.15908 21.16772 0.064979 -0.180003 0.171686 3.16734 4.20878 21.16772 0.064979 -0.180003 0.171686 3.15660 8.05416 18.82299 -0.194347 -0.201498 0.266580 3.87103 1.73607 12.54388 0.180578 0.007109 -0.286801 6.76184 3.10387 18.82299 -0.194347 -0.201498 0.266580 0.26579 6.68636 12.54388 0.180578 0.007109 -0.286801 0.80120 2.28864 18.76536 0.174875 -0.034582 0.007710 6.43977 7.72948 12.39128 -0.055590 -0.011583 0.001545 4.40644 7.23894 18.76536 0.174875 -0.034582 0.007710 2.83453 2.77918 12.39128 -0.055590 -0.011583 0.001545 3.07879 8.68422 20.22993 0.031928 -0.006693 -0.093924 3.83440 0.71717 11.51908 0.011212 0.025248 0.100589 6.68402 3.73392 20.22993 0.031928 -0.006693 -0.093924 0.22917 5.66747 11.51908 0.011212 0.025248 0.100589 3.14043 9.07818 17.81355 0.102135 0.463732 -0.233937 3.65470 1.07200 13.93837 -0.094824 -0.036971 0.087049 6.74567 4.12788 17.81355 0.102135 0.463732 -0.233937 0.04946 6.02229 13.93837 -0.094824 -0.036971 0.087049 1.99624 7.12037 18.70797 -0.130769 0.000909 -0.051410 5.22893 2.40825 12.63306 -0.065579 -0.120278 0.081944 5.60147 2.17007 18.70797 -0.130769 0.000909 -0.051410 1.62369 7.35854 12.63306 -0.065579 -0.120278 0.081944 1.35542 0.76480 16.36698 0.184697 -0.087746 -0.141370 5.38138 8.99846 14.33771 0.219620 -0.345063 0.112361 4.96066 5.71509 16.36698 0.184697 -0.087746 -0.141370 1.77615 4.04817 14.33771 0.219620 -0.345063 0.112361 2.26455 4.88143 16.95893 -0.032289 -0.142999 -0.138802 4.82714 4.80785 13.65479 -0.026500 -0.113706 -0.139061 5.86979 -0.06887 16.95893 -0.032289 -0.142999 -0.138802 1.22190 9.75815 13.65479 -0.026500 -0.113706 -0.139061 0.57988 7.85277 15.75523 0.026527 -0.067434 -0.177903 6.66404 1.94664 14.72063 -0.062553 -0.016621 -0.166249 4.18511 2.90247 15.75523 0.026527 -0.067434 -0.177903 3.05881 6.89694 14.72063 -0.062553 -0.016621 -0.166249 1.12990 0.51904 20.61448 0.136131 -0.068087 -0.322277 1.17594 8.06220 22.20457 0.052258 0.203195 -0.168122 4.73513 5.46933 20.61448 0.136131 -0.068087 -0.322277 4.78118 3.11191 22.20457 0.052258 0.203195 -0.168122 1.61853 5.35791 20.56354 -0.048497 -0.052217 0.197482 1.96502 2.66943 22.00951 -0.080287 0.133428 0.179259 5.22377 0.40761 20.56354 -0.048497 -0.052217 0.197482 5.57025 7.61973 22.00951 -0.080287 0.133428 0.179259 3.13972 5.24195 23.03122 -0.013216 0.136703 0.044658 3.27392 3.10577 19.53398 -0.079941 -0.044721 -0.024123 6.74495 0.29166 23.03122 -0.013216 0.136703 0.044658 6.87916 8.05607 19.53398 -0.079941 -0.044721 -0.024123 1.17117 1.37962 17.09631 -0.028604 0.080837 0.147485 5.69049 8.46583 13.51508 0.033618 0.091473 -0.033324 4.77641 6.32991 17.09631 -0.028604 0.080837 0.147485 2.08526 3.51554 13.51508 0.033618 0.091473 -0.033324 2.10920 0.21215 16.65494 -0.130189 0.041878 0.045359 4.73738 9.70582 14.04895 -0.273613 0.168498 -0.081628 5.71444 5.16245 16.65494 -0.130189 0.041878 0.045359 1.13214 4.75552 14.04895 -0.273613 0.168498 -0.081628 1.39739 4.53461 16.66428 0.142916 0.064535 0.005114 5.68948 5.28457 13.69785 0.258698 0.191176 0.087811 5.00262 9.48490 16.66428 0.142916 0.064535 0.005114 2.08425 0.33427 13.69785 0.258698 0.191176 0.087811 2.08539 5.78851 17.27145 -0.121180 0.117808 0.042833 4.98270 3.99083 13.09908 -0.046010 -0.014484 -0.039983 5.69062 0.83821 17.27145 -0.121180 0.117808 0.042833 1.37746 8.94113 13.09908 -0.046010 -0.014484 -0.039983 1.54264 7.81364 15.53429 -0.012195 -0.041489 0.085593 6.15828 2.05411 13.81491 -0.027615 0.054232 0.176245 5.14788 2.86335 15.53429 -0.012195 -0.041489 0.085593 2.55304 7.00441 13.81491 -0.027615 0.054232 0.176245 0.25075 7.14193 15.09194 -0.085836 0.067521 0.132151 0.27379 2.47802 14.61599 0.002283 0.009555 -0.030668 3.85599 2.19163 15.09194 -0.085836 0.067521 0.132151 3.87902 7.42831 14.61599 0.002283 0.009555 -0.030668 0.92658 1.09518 19.79303 0.137903 -0.036773 0.147757 0.92322 7.12276 22.25804 0.025046 -0.091613 -0.147475 4.53182 6.04547 19.79303 0.137903 -0.036773 0.147757 4.52846 2.17246 22.25804 0.025046 -0.091613 -0.147475 1.91480 9.82010 20.35713 -0.226895 0.246652 0.072508 1.95502 8.09176 21.58987 0.045341 -0.070657 -0.080947 5.52003 4.86980 20.35713 -0.226895 0.246652 0.072508 5.56026 3.14147 21.58987 0.045341 -0.070657 -0.080947 0.79023 4.83905 20.36235 0.042381 -0.025392 0.032272 1.15985 2.85026 22.52577 0.019412 0.049222 -0.003383 4.39547 -0.11125 20.36235 0.042381 -0.025392 0.032272 4.76508 7.80055 22.52577 0.019412 0.049222 -0.003383 1.79281 5.98022 19.78570 -0.130818 0.026564 0.086962 1.70535 1.89068 21.43433 0.051863 -0.136571 -0.020802 5.39804 1.02993 19.78570 -0.130818 0.026564 0.086962 5.31059 6.84097 21.43433 0.051863 -0.136571 -0.020802 2.39054 5.18707 23.65224 0.010210 0.012702 0.038277 2.46886 3.04616 18.96953 0.086092 -0.077665 -0.125194 5.99578 0.23678 23.65224 0.010210 0.012702 0.038277 6.07410 7.99646 18.96953 0.086092 -0.077665 -0.125194 0.32191 -0.01147 23.52094 0.052284 -0.091974 0.099448 0.47204 7.79306 19.01595 -0.000667 -0.049756 -0.120267 3.92714 4.93882 23.52094 0.052284 -0.091974 0.099448 4.07728 2.84277 19.01595 -0.000667 -0.049756 -0.120267 ----------------------------------------------------------------------------------- total drift: -0.001093 0.001346 0.001795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9607910958 eV energy without entropy= -503.9397640267 energy(sigma->0) = -503.95027756 d Force = 0.5630916E-01[ 0.127E-01, 0.100E+00] d Energy = 0.5631430E-01-0.514E-05 d Force =-0.8545839E+02[-0.844E+02,-0.865E+02] d Ewald =-0.8546105E+02 0.266E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1100571E-01 (-0.2082263E+01) number of electron 319.9999955 magnetization augmentation part 24.3031975 magnetization free energy = -0.498817746031E+03 energy without entropy= -0.498797349087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4030889E-01 (-0.4292906E-01) number of electron 319.9999955 magnetization augmentation part 24.2859821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 1.0426 free energy = -0.498858054923E+03 energy without entropy= -0.498836901182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3063433E-02 (-0.2083149E-02) number of electron 319.9999955 magnetization augmentation part 24.3442605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 1.1355 0.3863 free energy = -0.498861118357E+03 energy without entropy= -0.498849771580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5583111E-02 (-0.8874706E-03) number of electron 319.9999955 magnetization augmentation part 24.2839413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 1.7159 1.0733 0.2556 free energy = -0.498855535246E+03 energy without entropy= -0.498834471023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1704646E-02 (-0.3781033E-03) number of electron 319.9999955 magnetization augmentation part 24.2893942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 2.0551 1.0769 1.0727 0.2647 free energy = -0.498853830600E+03 energy without entropy= -0.498832508121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4494274E-03 (-0.2059857E-03) number of electron 319.9999955 magnetization augmentation part 24.3009007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 2.1050 1.1102 1.1102 0.2689 0.2689 free energy = -0.498853381173E+03 energy without entropy= -0.498832536339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6248334E-05 (-0.2685144E-03) number of electron 319.9999955 magnetization augmentation part 24.3012720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.2915 1.2327 1.2327 0.6799 0.2665 0.1314 free energy = -0.498853387421E+03 energy without entropy= -0.498832618105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7092884E-04 (-0.3951055E-04) number of electron 319.9999955 magnetization augmentation part 24.3009291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 2.3421 1.1986 1.0871 0.8896 0.8896 0.2656 0.1351 free energy = -0.498853316492E+03 energy without entropy= -0.498832475998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2214205E-04 (-0.1926686E-05) number of electron 319.9999955 magnetization augmentation part 24.2992719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.4160 1.6183 1.3996 1.3996 0.9376 0.8413 0.2656 0.1348 free energy = -0.498853294350E+03 energy without entropy= -0.498832311912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1151981E-05 (-0.1362929E-05) number of electron 319.9999955 magnetization augmentation part 24.2992719 magnetization free energy = -0.498853293198E+03 energy without entropy= -0.498832258073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4958 2 -41.4957 3 -44.4228 4 -44.4228 5 -99.8548 6 -96.1091 7 -99.8548 8 -96.1091 9 -79.6335 10 -75.8297 11 -79.6335 12 -75.8296 13 -79.7853 14 -75.4568 15 -79.7853 16 -75.4567 17 -79.1542 18 -76.2509 19 -79.1542 20 -76.2508 21 -79.6189 22 -76.0530 23 -79.6189 24 -76.0530 25 -78.4765 26 -77.0323 27 -78.4765 28 -77.0324 29 -78.6567 30 -76.6398 31 -78.6567 32 -76.6398 33 -77.3141 34 -77.5200 35 -77.3142 36 -77.5200 37 -80.4885 38 -80.9585 39 -80.4885 40 -80.9585 41 -80.1291 42 -80.8518 43 -80.1291 44 -80.8518 45 -81.7621 46 -79.8716 47 -81.7621 48 -79.8716 49 -42.4139 50 -39.7239 51 -42.4139 52 -39.7238 53 -42.2579 54 -40.1077 55 -42.2579 56 -40.1077 57 -42.4314 58 -40.0492 59 -42.4314 60 -40.0492 61 -42.4314 62 -39.7751 63 -42.4314 64 -39.7752 65 -41.0557 66 -39.8974 67 -41.0557 68 -39.8974 69 -40.1276 70 -41.2249 71 -40.1277 72 -41.2248 73 -43.3476 74 -44.7566 75 -43.3476 76 -44.7566 77 -43.5406 78 -44.2270 79 -43.5406 80 -44.2270 81 -43.4693 82 -44.9320 83 -43.4693 84 -44.9320 85 -43.1316 86 -43.7986 87 -43.1316 88 -43.7986 89 -45.6171 90 -43.3256 91 -45.6171 92 -43.3256 93 -45.4311 94 -43.1096 95 -45.4311 96 -43.1096 E-fermi : -1.9525 XC(G=0): -4.3361 alpha+bet : -3.1374 Fermi energy: -1.9525072145 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3085 2.00000 2 -28.2919 2.00000 3 -26.4553 2.00000 4 -26.4455 2.00000 5 -25.6896 2.00000 6 -25.6365 2.00000 7 -25.5788 2.00000 8 -25.5007 2.00000 9 -25.0662 2.00000 10 -24.9753 2.00000 11 -24.8109 2.00000 12 -24.7787 2.00000 13 -24.5556 2.00000 14 -24.5368 2.00000 15 -24.5245 2.00000 16 -24.4980 2.00000 17 -24.1271 2.00000 18 -24.1190 2.00000 19 -24.1102 2.00000 20 -24.0865 2.00000 21 -23.9571 2.00000 22 -23.8530 2.00000 23 -23.4048 2.00000 24 -23.3802 2.00000 25 -23.2087 2.00000 26 -23.1999 2.00000 27 -22.1713 2.00000 28 -22.1471 2.00000 29 -21.8633 2.00000 30 -21.8532 2.00000 31 -21.6255 2.00000 32 -21.5268 2.00000 33 -21.3502 2.00000 34 -21.2665 2.00000 35 -20.4311 2.00000 36 -20.4003 2.00000 37 -20.3761 2.00000 38 -20.3386 2.00000 39 -20.2636 2.00000 40 -20.1739 2.00000 41 -14.6617 2.00000 42 -14.3208 2.00000 43 -14.2980 2.00000 44 -14.2196 2.00000 45 -13.7245 2.00000 46 -13.5107 2.00000 47 -13.3514 2.00000 48 -13.2227 2.00000 49 -13.1774 2.00000 50 -12.9962 2.00000 51 -12.9633 2.00000 52 -12.7418 2.00000 53 -12.5741 2.00000 54 -12.4353 2.00000 55 -11.8496 2.00000 56 -11.7027 2.00000 57 -11.6656 2.00000 58 -11.4699 2.00000 59 -11.3881 2.00000 60 -11.3875 2.00000 61 -11.3010 2.00000 62 -11.2378 2.00000 63 -11.1227 2.00000 64 -10.9921 2.00000 65 -10.8763 2.00000 66 -10.8725 2.00000 67 -10.6185 2.00000 68 -10.6168 2.00000 69 -10.5394 2.00000 70 -10.4116 2.00000 71 -10.1130 2.00000 72 -10.0970 2.00000 73 -10.0292 2.00000 74 -9.9822 2.00000 75 -9.8742 2.00000 76 -9.8647 2.00000 77 -9.8150 2.00000 78 -9.7916 2.00000 79 -9.6400 2.00000 80 -9.5434 2.00000 81 -9.4937 2.00000 82 -9.4335 2.00000 83 -9.3736 2.00000 84 -9.3427 2.00000 85 -9.2375 2.00000 86 -8.7160 2.00000 87 -8.6922 2.00000 88 -8.5992 2.00000 89 -8.5614 2.00000 90 -8.4576 2.00000 91 -8.4457 2.00000 92 -8.3110 2.00000 93 -8.2029 2.00000 94 -8.1794 2.00000 95 -8.1537 2.00000 96 -8.1488 2.00000 97 -8.1323 2.00000 98 -7.9892 2.00000 99 -7.8821 2.00000 100 -7.8740 2.00000 101 -7.8073 2.00000 102 -7.8025 2.00000 103 -7.8020 2.00000 104 -7.6945 2.00000 105 -7.6737 2.00000 106 -7.6367 2.00000 107 -7.6115 2.00000 108 -7.6018 2.00000 109 -7.5701 2.00000 110 -7.5130 2.00000 111 -7.4190 2.00000 112 -7.3272 2.00000 113 -7.3227 2.00000 114 -7.3062 2.00000 115 -7.1164 2.00000 116 -6.9490 2.00000 117 -6.8501 2.00000 118 -6.8312 2.00000 119 -6.7532 2.00000 120 -6.7298 2.00000 121 -6.7177 2.00000 122 -6.6212 2.00000 123 -6.6159 2.00000 124 -6.4897 2.00000 125 -6.3384 2.00000 126 -6.1008 2.00000 127 -6.0758 2.00000 128 -5.9868 2.00000 129 -5.8955 2.00000 130 -5.8777 2.00000 131 -5.8529 2.00000 132 -5.8105 2.00000 133 -5.5062 2.00000 134 -5.4443 2.00000 135 -5.2799 2.00000 136 -5.2590 2.00000 137 -4.9454 2.00000 138 -4.9062 2.00000 139 -4.8601 2.00000 140 -4.6967 2.00000 141 -4.6399 2.00000 142 -4.4525 2.00000 143 -4.4296 2.00000 144 -4.4237 2.00000 145 -4.2683 2.00000 146 -4.2576 2.00000 147 -3.9949 2.00000 148 -3.9493 2.00000 149 -3.8860 2.00000 150 -3.8787 2.00000 151 -3.7917 2.00000 152 -3.7870 2.00000 153 -3.5217 2.00000 154 -3.4826 2.00000 155 -2.5546 2.00000 156 -2.4656 2.00000 157 -2.2761 2.00000 158 -2.1990 2.00000 159 -2.0200 1.94376 160 -1.9859 1.65469 161 -1.9849 1.64018 162 -0.8585 0.00000 163 -0.0952 0.00000 164 0.0148 0.00000 165 0.6574 0.00000 166 0.9660 0.00000 167 1.2164 0.00000 168 1.4626 0.00000 169 1.5696 0.00000 170 1.6892 0.00000 171 1.9252 0.00000 172 2.0493 0.00000 173 2.2324 0.00000 174 2.4076 0.00000 175 2.4948 0.00000 176 2.6227 0.00000 177 2.7065 0.00000 178 2.8434 0.00000 179 2.9736 0.00000 180 2.9913 0.00000 181 3.0423 0.00000 182 3.1501 0.00000 183 3.1535 0.00000 184 3.2964 0.00000 185 3.3735 0.00000 186 3.4332 0.00000 187 3.6286 0.00000 188 3.6333 0.00000 189 3.7646 0.00000 190 3.8348 0.00000 191 3.8435 0.00000 192 4.0312 0.00000 193 4.0577 0.00000 194 4.0669 0.00000 195 4.1840 0.00000 196 4.2178 0.00000 197 4.2582 0.00000 198 4.2864 0.00000 199 4.4132 0.00000 200 4.5022 0.00000 201 4.5982 0.00000 202 4.7657 0.00000 203 4.7746 0.00000 204 4.8177 0.00000 205 4.8474 0.00000 206 4.9156 0.00000 207 5.1245 0.00000 208 5.1543 0.00000 209 5.2933 0.00000 210 5.3373 0.00000 211 5.3446 0.00000 212 5.4022 0.00000 213 5.4735 0.00000 214 5.5483 0.00000 215 5.6193 0.00000 216 5.6534 0.00000 217 5.6676 0.00000 218 5.7045 0.00000 219 5.7405 0.00000 220 5.7936 0.00000 221 5.8060 0.00000 222 5.8251 0.00000 223 5.9150 0.00000 224 5.9151 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3023 2.00000 2 -28.2940 2.00000 3 -26.4527 2.00000 4 -26.4478 2.00000 5 -25.6807 2.00000 6 -25.6567 2.00000 7 -25.5532 2.00000 8 -25.5168 2.00000 9 -25.0430 2.00000 10 -24.9978 2.00000 11 -24.8374 2.00000 12 -24.8134 2.00000 13 -24.5503 2.00000 14 -24.5409 2.00000 15 -24.5387 2.00000 16 -24.5317 2.00000 17 -24.1404 2.00000 18 -24.1315 2.00000 19 -24.0566 2.00000 20 -24.0418 2.00000 21 -23.9074 2.00000 22 -23.8464 2.00000 23 -23.4052 2.00000 24 -23.3930 2.00000 25 -23.2027 2.00000 26 -23.1978 2.00000 27 -22.1650 2.00000 28 -22.1524 2.00000 29 -21.8796 2.00000 30 -21.8729 2.00000 31 -21.5860 2.00000 32 -21.5344 2.00000 33 -21.3257 2.00000 34 -21.2876 2.00000 35 -20.4142 2.00000 36 -20.3987 2.00000 37 -20.3844 2.00000 38 -20.3657 2.00000 39 -20.2330 2.00000 40 -20.1887 2.00000 41 -14.6365 2.00000 42 -14.4505 2.00000 43 -14.3154 2.00000 44 -14.3043 2.00000 45 -13.6813 2.00000 46 -13.5843 2.00000 47 -13.3355 2.00000 48 -13.2710 2.00000 49 -13.1133 2.00000 50 -13.0023 2.00000 51 -12.8801 2.00000 52 -12.7846 2.00000 53 -12.6850 2.00000 54 -12.4127 2.00000 55 -11.8088 2.00000 56 -11.7968 2.00000 57 -11.4973 2.00000 58 -11.4529 2.00000 59 -11.3649 2.00000 60 -11.3196 2.00000 61 -11.2013 2.00000 62 -11.1251 2.00000 63 -11.0164 2.00000 64 -10.9145 2.00000 65 -10.8593 2.00000 66 -10.7870 2.00000 67 -10.7389 2.00000 68 -10.6860 2.00000 69 -10.5830 2.00000 70 -10.5059 2.00000 71 -10.1272 2.00000 72 -10.1217 2.00000 73 -9.9624 2.00000 74 -9.9580 2.00000 75 -9.9100 2.00000 76 -9.7861 2.00000 77 -9.7292 2.00000 78 -9.7287 2.00000 79 -9.6803 2.00000 80 -9.6474 2.00000 81 -9.4725 2.00000 82 -9.4289 2.00000 83 -9.3826 2.00000 84 -9.3630 2.00000 85 -9.1738 2.00000 86 -8.8860 2.00000 87 -8.6429 2.00000 88 -8.5891 2.00000 89 -8.5650 2.00000 90 -8.4923 2.00000 91 -8.4261 2.00000 92 -8.3139 2.00000 93 -8.2404 2.00000 94 -8.1769 2.00000 95 -8.1142 2.00000 96 -8.1070 2.00000 97 -8.0750 2.00000 98 -8.0332 2.00000 99 -7.9510 2.00000 100 -7.9040 2.00000 101 -7.8706 2.00000 102 -7.8637 2.00000 103 -7.7797 2.00000 104 -7.7520 2.00000 105 -7.7417 2.00000 106 -7.6594 2.00000 107 -7.5886 2.00000 108 -7.5425 2.00000 109 -7.5146 2.00000 110 -7.4860 2.00000 111 -7.4751 2.00000 112 -7.3904 2.00000 113 -7.3220 2.00000 114 -7.3201 2.00000 115 -7.0388 2.00000 116 -6.9815 2.00000 117 -6.8824 2.00000 118 -6.8519 2.00000 119 -6.7318 2.00000 120 -6.6873 2.00000 121 -6.6860 2.00000 122 -6.6388 2.00000 123 -6.5191 2.00000 124 -6.4777 2.00000 125 -6.2722 2.00000 126 -6.1489 2.00000 127 -6.1119 2.00000 128 -6.1017 2.00000 129 -5.8940 2.00000 130 -5.8867 2.00000 131 -5.8775 2.00000 132 -5.8706 2.00000 133 -5.5299 2.00000 134 -5.4850 2.00000 135 -5.2623 2.00000 136 -5.2379 2.00000 137 -4.9634 2.00000 138 -4.9299 2.00000 139 -4.8525 2.00000 140 -4.7963 2.00000 141 -4.5579 2.00000 142 -4.4751 2.00000 143 -4.4042 2.00000 144 -4.3816 2.00000 145 -4.2948 2.00000 146 -4.2905 2.00000 147 -3.9778 2.00000 148 -3.9643 2.00000 149 -3.8737 2.00000 150 -3.8683 2.00000 151 -3.8079 2.00000 152 -3.8071 2.00000 153 -3.5040 2.00000 154 -3.4827 2.00000 155 -2.5259 2.00000 156 -2.4822 2.00000 157 -2.2527 2.00000 158 -2.2152 2.00000 159 -2.0175 1.93379 160 -2.0003 1.82396 161 -1.6290 0.00000 162 -0.8666 0.00000 163 -0.1839 0.00000 164 0.2747 0.00000 165 0.2807 0.00000 166 0.6597 0.00000 167 0.9820 0.00000 168 1.3591 0.00000 169 1.4198 0.00000 170 1.9535 0.00000 171 2.0874 0.00000 172 2.2701 0.00000 173 2.3919 0.00000 174 2.5763 0.00000 175 2.6435 0.00000 176 2.6511 0.00000 177 2.7765 0.00000 178 2.8167 0.00000 179 3.0245 0.00000 180 3.0664 0.00000 181 3.1058 0.00000 182 3.2332 0.00000 183 3.2462 0.00000 184 3.3607 0.00000 185 3.4397 0.00000 186 3.4921 0.00000 187 3.5129 0.00000 188 3.6221 0.00000 189 3.6733 0.00000 190 3.7570 0.00000 191 3.9034 0.00000 192 3.9041 0.00000 193 4.0478 0.00000 194 4.0556 0.00000 195 4.1967 0.00000 196 4.2320 0.00000 197 4.3227 0.00000 198 4.4015 0.00000 199 4.4324 0.00000 200 4.5576 0.00000 201 4.5623 0.00000 202 4.6213 0.00000 203 4.7083 0.00000 204 4.7491 0.00000 205 4.8668 0.00000 206 4.9748 0.00000 207 4.9953 0.00000 208 5.1158 0.00000 209 5.1871 0.00000 210 5.2819 0.00000 211 5.3532 0.00000 212 5.3751 0.00000 213 5.4168 0.00000 214 5.4896 0.00000 215 5.5380 0.00000 216 5.6263 0.00000 217 5.7034 0.00000 218 5.7328 0.00000 219 5.7801 0.00000 220 5.8093 0.00000 221 5.9330 0.00000 222 5.9349 0.00000 223 5.9841 0.00000 224 6.0568 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3003 2.00000 2 -28.3002 2.00000 3 -26.4504 2.00000 4 -26.4504 2.00000 5 -25.6715 2.00000 6 -25.6715 2.00000 7 -25.5322 2.00000 8 -25.5322 2.00000 9 -25.0169 2.00000 10 -25.0169 2.00000 11 -24.7991 2.00000 12 -24.7991 2.00000 13 -24.5463 2.00000 14 -24.5462 2.00000 15 -24.5136 2.00000 16 -24.5136 2.00000 17 -24.1271 2.00000 18 -24.1271 2.00000 19 -24.0983 2.00000 20 -24.0983 2.00000 21 -23.8958 2.00000 22 -23.8958 2.00000 23 -23.3936 2.00000 24 -23.3936 2.00000 25 -23.2049 2.00000 26 -23.2048 2.00000 27 -22.1603 2.00000 28 -22.1603 2.00000 29 -21.8582 2.00000 30 -21.8582 2.00000 31 -21.5739 2.00000 32 -21.5739 2.00000 33 -21.3128 2.00000 34 -21.3128 2.00000 35 -20.4110 2.00000 36 -20.4110 2.00000 37 -20.3580 2.00000 38 -20.3579 2.00000 39 -20.2195 2.00000 40 -20.2194 2.00000 41 -14.4944 2.00000 42 -14.4944 2.00000 43 -14.3096 2.00000 44 -14.3096 2.00000 45 -13.5605 2.00000 46 -13.5604 2.00000 47 -13.2851 2.00000 48 -13.2851 2.00000 49 -12.9814 2.00000 50 -12.9814 2.00000 51 -12.8765 2.00000 52 -12.8765 2.00000 53 -12.6775 2.00000 54 -12.6775 2.00000 55 -11.6444 2.00000 56 -11.6444 2.00000 57 -11.5303 2.00000 58 -11.5303 2.00000 59 -11.4474 2.00000 60 -11.4474 2.00000 61 -11.3020 2.00000 62 -11.3020 2.00000 63 -10.9529 2.00000 64 -10.9529 2.00000 65 -10.8098 2.00000 66 -10.8098 2.00000 67 -10.7215 2.00000 68 -10.7215 2.00000 69 -10.6415 2.00000 70 -10.6415 2.00000 71 -10.0891 2.00000 72 -10.0891 2.00000 73 -10.0158 2.00000 74 -10.0157 2.00000 75 -9.8274 2.00000 76 -9.8274 2.00000 77 -9.6411 2.00000 78 -9.6411 2.00000 79 -9.5833 2.00000 80 -9.5833 2.00000 81 -9.5058 2.00000 82 -9.5058 2.00000 83 -9.4413 2.00000 84 -9.4413 2.00000 85 -9.0451 2.00000 86 -9.0451 2.00000 87 -8.6015 2.00000 88 -8.6015 2.00000 89 -8.4928 2.00000 90 -8.4928 2.00000 91 -8.3071 2.00000 92 -8.3071 2.00000 93 -8.2625 2.00000 94 -8.2625 2.00000 95 -8.1082 2.00000 96 -8.1082 2.00000 97 -8.0367 2.00000 98 -8.0367 2.00000 99 -7.9061 2.00000 100 -7.9061 2.00000 101 -7.8252 2.00000 102 -7.8252 2.00000 103 -7.7131 2.00000 104 -7.7131 2.00000 105 -7.6291 2.00000 106 -7.6291 2.00000 107 -7.6034 2.00000 108 -7.6034 2.00000 109 -7.5575 2.00000 110 -7.5575 2.00000 111 -7.3915 2.00000 112 -7.3915 2.00000 113 -7.3322 2.00000 114 -7.3322 2.00000 115 -7.0992 2.00000 116 -7.0992 2.00000 117 -6.8430 2.00000 118 -6.8430 2.00000 119 -6.7034 2.00000 120 -6.7034 2.00000 121 -6.6965 2.00000 122 -6.6965 2.00000 123 -6.5239 2.00000 124 -6.5238 2.00000 125 -6.1973 2.00000 126 -6.1973 2.00000 127 -6.0372 2.00000 128 -6.0372 2.00000 129 -5.8851 2.00000 130 -5.8851 2.00000 131 -5.8359 2.00000 132 -5.8359 2.00000 133 -5.4674 2.00000 134 -5.4674 2.00000 135 -5.2760 2.00000 136 -5.2760 2.00000 137 -4.9281 2.00000 138 -4.9281 2.00000 139 -4.7558 2.00000 140 -4.7558 2.00000 141 -4.5454 2.00000 142 -4.5454 2.00000 143 -4.4283 2.00000 144 -4.4283 2.00000 145 -4.2901 2.00000 146 -4.2901 2.00000 147 -3.9687 2.00000 148 -3.9687 2.00000 149 -3.8541 2.00000 150 -3.8541 2.00000 151 -3.8225 2.00000 152 -3.8225 2.00000 153 -3.4970 2.00000 154 -3.4970 2.00000 155 -2.5057 2.00000 156 -2.5057 2.00000 157 -2.2365 2.00000 158 -2.2365 2.00000 159 -2.0064 1.87288 160 -2.0064 1.87249 161 -1.5886 0.00000 162 -1.5886 0.00000 163 0.3902 0.00000 164 0.3902 0.00000 165 0.7458 0.00000 166 0.7458 0.00000 167 1.2928 0.00000 168 1.2928 0.00000 169 1.4328 0.00000 170 1.4328 0.00000 171 1.7609 0.00000 172 1.7609 0.00000 173 2.4277 0.00000 174 2.4277 0.00000 175 2.5933 0.00000 176 2.5933 0.00000 177 2.8015 0.00000 178 2.8015 0.00000 179 2.9910 0.00000 180 2.9911 0.00000 181 3.1568 0.00000 182 3.1568 0.00000 183 3.2664 0.00000 184 3.2664 0.00000 185 3.4615 0.00000 186 3.4615 0.00000 187 3.5826 0.00000 188 3.5826 0.00000 189 3.8267 0.00000 190 3.8268 0.00000 191 3.9430 0.00000 192 3.9431 0.00000 193 4.1320 0.00000 194 4.1320 0.00000 195 4.2760 0.00000 196 4.2760 0.00000 197 4.3756 0.00000 198 4.3757 0.00000 199 4.4965 0.00000 200 4.4965 0.00000 201 4.6444 0.00000 202 4.6447 0.00000 203 4.7401 0.00000 204 4.7407 0.00000 205 4.8750 0.00000 206 4.8751 0.00000 207 5.0804 0.00000 208 5.0804 0.00000 209 5.1233 0.00000 210 5.1233 0.00000 211 5.3248 0.00000 212 5.3250 0.00000 213 5.3452 0.00000 214 5.3461 0.00000 215 5.5275 0.00000 216 5.5276 0.00000 217 5.6352 0.00000 218 5.6354 0.00000 219 5.7216 0.00000 220 5.7224 0.00000 221 5.8606 0.00000 222 5.8607 0.00000 223 5.9820 0.00000 224 5.9820 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2990 2.00000 2 -28.2973 2.00000 3 -26.4506 2.00000 4 -26.4499 2.00000 5 -25.6937 2.00000 6 -25.6369 2.00000 7 -25.5648 2.00000 8 -25.5147 2.00000 9 -25.0502 2.00000 10 -24.9766 2.00000 11 -24.8788 2.00000 12 -24.7573 2.00000 13 -24.5722 2.00000 14 -24.5459 2.00000 15 -24.5453 2.00000 16 -24.5312 2.00000 17 -24.1393 2.00000 18 -24.1326 2.00000 19 -24.0662 2.00000 20 -24.0273 2.00000 21 -23.8946 2.00000 22 -23.8572 2.00000 23 -23.4013 2.00000 24 -23.3966 2.00000 25 -23.2055 2.00000 26 -23.1954 2.00000 27 -22.1610 2.00000 28 -22.1576 2.00000 29 -21.8830 2.00000 30 -21.8726 2.00000 31 -21.5763 2.00000 32 -21.5290 2.00000 33 -21.3427 2.00000 34 -21.2816 2.00000 35 -20.4166 2.00000 36 -20.3991 2.00000 37 -20.3795 2.00000 38 -20.3704 2.00000 39 -20.2269 2.00000 40 -20.1920 2.00000 41 -14.6211 2.00000 42 -14.4795 2.00000 43 -14.3191 2.00000 44 -14.3018 2.00000 45 -13.7352 2.00000 46 -13.4708 2.00000 47 -13.3133 2.00000 48 -13.2837 2.00000 49 -13.0803 2.00000 50 -12.9733 2.00000 51 -12.8786 2.00000 52 -12.8677 2.00000 53 -12.6463 2.00000 54 -12.6095 2.00000 55 -11.7007 2.00000 56 -11.6263 2.00000 57 -11.5117 2.00000 58 -11.5090 2.00000 59 -11.4434 2.00000 60 -11.3276 2.00000 61 -11.1722 2.00000 62 -11.1552 2.00000 63 -10.9748 2.00000 64 -10.9059 2.00000 65 -10.8738 2.00000 66 -10.7881 2.00000 67 -10.7295 2.00000 68 -10.6715 2.00000 69 -10.6498 2.00000 70 -10.5364 2.00000 71 -10.1154 2.00000 72 -10.0885 2.00000 73 -9.9908 2.00000 74 -9.9622 2.00000 75 -9.8722 2.00000 76 -9.8161 2.00000 77 -9.7583 2.00000 78 -9.6554 2.00000 79 -9.6535 2.00000 80 -9.5667 2.00000 81 -9.5303 2.00000 82 -9.4361 2.00000 83 -9.3978 2.00000 84 -9.3908 2.00000 85 -9.0998 2.00000 86 -9.0868 2.00000 87 -8.6464 2.00000 88 -8.5674 2.00000 89 -8.5305 2.00000 90 -8.5042 2.00000 91 -8.3859 2.00000 92 -8.3536 2.00000 93 -8.1833 2.00000 94 -8.1795 2.00000 95 -8.1567 2.00000 96 -8.0827 2.00000 97 -8.0533 2.00000 98 -8.0334 2.00000 99 -7.9665 2.00000 100 -7.9308 2.00000 101 -7.8590 2.00000 102 -7.8406 2.00000 103 -7.7212 2.00000 104 -7.7149 2.00000 105 -7.6740 2.00000 106 -7.6286 2.00000 107 -7.5839 2.00000 108 -7.5829 2.00000 109 -7.5460 2.00000 110 -7.4787 2.00000 111 -7.4427 2.00000 112 -7.4046 2.00000 113 -7.3642 2.00000 114 -7.3042 2.00000 115 -7.1638 2.00000 116 -7.0572 2.00000 117 -6.9266 2.00000 118 -6.7821 2.00000 119 -6.7124 2.00000 120 -6.6905 2.00000 121 -6.6677 2.00000 122 -6.6604 2.00000 123 -6.5293 2.00000 124 -6.3907 2.00000 125 -6.2327 2.00000 126 -6.2285 2.00000 127 -6.1263 2.00000 128 -6.1024 2.00000 129 -5.9150 2.00000 130 -5.9020 2.00000 131 -5.8621 2.00000 132 -5.8448 2.00000 133 -5.5620 2.00000 134 -5.4428 2.00000 135 -5.2464 2.00000 136 -5.2397 2.00000 137 -4.9640 2.00000 138 -4.9240 2.00000 139 -4.8400 2.00000 140 -4.7899 2.00000 141 -4.5460 2.00000 142 -4.5138 2.00000 143 -4.4064 2.00000 144 -4.3896 2.00000 145 -4.3044 2.00000 146 -4.2685 2.00000 147 -3.9821 2.00000 148 -3.9536 2.00000 149 -3.8863 2.00000 150 -3.8507 2.00000 151 -3.8354 2.00000 152 -3.8065 2.00000 153 -3.4988 2.00000 154 -3.4785 2.00000 155 -2.5402 2.00000 156 -2.4780 2.00000 157 -2.2496 2.00000 158 -2.2104 2.00000 159 -2.0128 1.91206 160 -2.0020 1.83819 161 -1.2947 0.00000 162 -1.2815 0.00000 163 -0.2538 0.00000 164 -0.1230 0.00000 165 0.7600 0.00000 166 0.8416 0.00000 167 1.2121 0.00000 168 1.4638 0.00000 169 1.6712 0.00000 170 1.7473 0.00000 171 1.9266 0.00000 172 1.9567 0.00000 173 2.4617 0.00000 174 2.5381 0.00000 175 2.5890 0.00000 176 2.6028 0.00000 177 2.7540 0.00000 178 2.8000 0.00000 179 2.9257 0.00000 180 2.9945 0.00000 181 3.0966 0.00000 182 3.2446 0.00000 183 3.2993 0.00000 184 3.3781 0.00000 185 3.3837 0.00000 186 3.3931 0.00000 187 3.5767 0.00000 188 3.5996 0.00000 189 3.6683 0.00000 190 3.8173 0.00000 191 3.9116 0.00000 192 3.9224 0.00000 193 3.9983 0.00000 194 4.0835 0.00000 195 4.1829 0.00000 196 4.2147 0.00000 197 4.3022 0.00000 198 4.3535 0.00000 199 4.5318 0.00000 200 4.6019 0.00000 201 4.6801 0.00000 202 4.7277 0.00000 203 4.8420 0.00000 204 4.8447 0.00000 205 4.9355 0.00000 206 5.0180 0.00000 207 5.0513 0.00000 208 5.1500 0.00000 209 5.1503 0.00000 210 5.1971 0.00000 211 5.2513 0.00000 212 5.3110 0.00000 213 5.4500 0.00000 214 5.5159 0.00000 215 5.5363 0.00000 216 5.6028 0.00000 217 5.6223 0.00000 218 5.6537 0.00000 219 5.7018 0.00000 220 5.7471 0.00000 221 5.8078 0.00000 222 5.8754 0.00000 223 5.9308 0.00000 224 6.0066 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.001 0.002 -0.001 0.001 0.006 -0.003 9.682 30.953 0.003 0.010 -0.006 0.006 0.022 -0.012 0.001 0.003 6.921 0.001 -0.000 10.354 0.002 -0.001 0.002 0.010 0.001 6.921 0.001 0.002 10.355 0.001 -0.001 -0.006 -0.000 0.001 6.920 -0.001 0.001 10.353 0.001 0.006 10.354 0.002 -0.001 14.571 0.002 -0.002 0.006 0.022 0.002 10.355 0.001 0.002 14.573 0.003 -0.003 -0.012 -0.001 0.001 10.353 -0.002 0.003 14.569 -0.001 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.001 0.009 0.002 0.001 0.002 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.906 -0.043 -0.008 -0.045 0.023 0.001 0.005 -0.004 0.009 0.006 -0.008 -0.014 0.019 -0.043 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.008 -0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.008 -0.045 0.002 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.002 0.001 -0.001 0.019 -0.011 0.023 -0.002 0.005 -0.008 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.011 -0.021 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.008 0.000 0.003 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.014 0.001 -0.001 0.019 -0.021 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.005 0.019 -0.001 -0.008 -0.011 0.000 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289668 Edisp (eV): -5.15749 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78152.29502 78148.17161-84684.45121 -155.86829 615.32925 26.70358 Hartree 82897.23036 83151.91049-77163.65385 -85.19283 299.72022 59.49969 E(xc) -1469.74833 -1471.11929 -1472.79596 -0.61237 1.60807 -0.26653 Local ************************157521.75944 230.58715 -836.91648 -102.88799 n-local -844.22723 -840.38635 -850.75863 -0.52744 3.00366 0.76251 augment 204.40263 214.10645 217.63429 0.58761 -5.20483 1.17817 Kinetic 6029.95126 6157.32039 6224.09569 10.49323 -76.30598 16.54806 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.61926 -6.68392 -5.77820 0.05154 0.12484 -0.01922 ------------------------------------------------------------------------------------- Total 3.21068 0.21490 -1.20978 -0.48140 1.35876 1.51828 in kB 2.77146 0.18551 -1.04429 -0.41555 1.17288 1.31059 external pressure = 0.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.536E+01 -.427E+01 0.146E+03 -.465E+01 0.396E+01 -.147E+03 -.825E+00 0.271E+00 0.154E+01 -.175E-03 0.183E-03 0.540E-03 0.536E+01 -.427E+01 0.146E+03 -.465E+01 0.396E+01 -.147E+03 -.825E+00 0.271E+00 0.154E+01 -.106E-03 -.169E-03 0.457E-03 0.399E+01 -.118E+01 -.279E+03 -.436E+01 0.991E+00 0.277E+03 0.419E+00 0.435E-01 0.170E+01 -.615E-04 0.742E-04 0.232E-02 0.399E+01 -.118E+01 -.279E+03 -.436E+01 0.991E+00 0.277E+03 0.419E+00 0.435E-01 0.170E+01 -.614E-04 0.762E-04 0.232E-02 -.291E+01 -.178E+02 -.288E+03 0.265E+01 0.198E+02 0.283E+03 0.195E+00 -.187E+01 0.499E+01 -.489E-03 0.936E-04 0.790E-02 0.397E+01 0.112E+02 0.989E+03 -.558E+01 -.132E+02 -.995E+03 0.162E+01 0.200E+01 0.590E+01 0.146E-03 -.137E-02 0.351E-02 -.291E+01 -.178E+02 -.288E+03 0.265E+01 0.198E+02 0.283E+03 0.195E+00 -.187E+01 0.499E+01 -.491E-03 0.944E-04 0.785E-02 0.397E+01 0.112E+02 0.989E+03 -.558E+01 -.132E+02 -.995E+03 0.162E+01 0.200E+01 0.590E+01 0.756E-04 -.200E-02 0.564E-02 -.193E+03 0.107E+03 -.233E+03 0.229E+03 -.128E+03 0.228E+03 -.360E+02 0.210E+02 0.535E+01 -.299E-03 0.427E-05 0.720E-02 0.211E+03 -.168E+03 0.108E+04 -.242E+03 0.198E+03 -.109E+04 0.311E+02 -.307E+02 0.126E+02 0.135E-02 -.153E-02 -.398E-03 -.193E+03 0.107E+03 -.233E+03 0.229E+03 -.128E+03 0.228E+03 -.360E+02 0.210E+02 0.535E+01 -.309E-03 -.877E-05 0.724E-02 0.211E+03 -.168E+03 0.108E+04 -.242E+03 0.198E+03 -.109E+04 0.311E+02 -.307E+02 0.126E+02 0.211E-02 -.338E-02 -.285E-03 -.138E+02 -.911E+02 -.829E+03 0.147E+02 0.103E+03 0.863E+03 -.857E+00 -.122E+02 -.343E+02 -.758E-03 -.817E-03 0.875E-02 0.708E+01 0.214E+03 0.128E+04 -.851E+01 -.251E+03 -.131E+04 0.146E+01 0.372E+02 0.386E+02 -.698E-04 0.191E-02 0.264E-03 -.138E+02 -.911E+02 -.829E+03 0.147E+02 0.103E+03 0.863E+03 -.857E+00 -.122E+02 -.343E+02 -.756E-03 -.817E-03 0.874E-02 0.708E+01 0.214E+03 0.128E+04 -.851E+01 -.251E+03 -.131E+04 0.146E+01 0.372E+02 0.386E+02 -.178E-03 0.389E-03 -.918E-03 -.409E+01 -.190E+03 0.957E+02 0.437E+01 0.226E+03 -.131E+03 -.176E+00 -.359E+02 0.350E+02 -.438E-04 0.574E-03 0.637E-02 0.583E+02 0.123E+03 0.509E+03 -.648E+02 -.138E+03 -.478E+03 0.639E+01 0.154E+02 -.301E+02 0.183E-03 0.300E-03 0.931E-03 -.409E+01 -.190E+03 0.957E+02 0.437E+01 0.226E+03 -.131E+03 -.176E+00 -.359E+02 0.350E+02 -.651E-04 0.537E-03 0.631E-02 0.583E+02 0.123E+03 0.509E+03 -.648E+02 -.138E+03 -.478E+03 0.639E+01 0.154E+02 -.301E+02 -.285E-03 -.147E-02 0.367E-02 0.180E+03 0.126E+03 -.210E+03 -.212E+03 -.151E+03 0.201E+03 0.324E+02 0.255E+02 0.881E+01 -.208E-04 -.712E-05 0.708E-02 -.255E+03 -.873E+02 0.103E+04 0.291E+03 0.105E+03 -.103E+04 -.366E+02 -.175E+02 0.639E+01 -.300E-02 -.225E-02 -.153E-02 0.180E+03 0.126E+03 -.210E+03 -.212E+03 -.151E+03 0.201E+03 0.324E+02 0.255E+02 0.881E+01 -.299E-04 -.574E-05 0.703E-02 -.255E+03 -.873E+02 0.103E+04 0.291E+03 0.105E+03 -.103E+04 -.366E+02 -.175E+02 0.639E+01 -.140E-02 -.949E-03 -.995E-03 -.227E+02 -.247E+02 0.230E+03 0.733E+01 0.252E+02 -.266E+03 0.154E+02 -.443E+00 0.361E+02 0.136E-03 -.399E-03 0.222E-02 0.317E+02 0.365E+02 0.563E+03 -.262E+02 -.460E+02 -.535E+03 -.559E+01 0.938E+01 -.280E+02 -.268E-04 0.422E-03 0.336E-02 -.227E+02 -.247E+02 0.230E+03 0.733E+01 0.252E+02 -.266E+03 0.154E+02 -.443E+00 0.361E+02 0.507E-04 -.729E-03 0.237E-02 0.317E+02 0.365E+02 0.563E+03 -.262E+02 -.460E+02 -.535E+03 -.559E+01 0.938E+01 -.280E+02 0.906E-03 -.131E-02 0.272E-02 -.268E+02 0.465E+02 0.733E+02 0.637E+02 -.679E+02 -.705E+02 -.367E+02 0.214E+02 -.292E+01 -.825E-03 -.345E-03 0.250E-02 0.445E+02 -.653E+02 0.783E+03 -.721E+02 0.755E+02 -.776E+03 0.277E+02 -.103E+02 -.748E+01 -.292E-03 -.660E-03 0.108E-03 -.268E+02 0.465E+02 0.733E+02 0.637E+02 -.679E+02 -.705E+02 -.367E+02 0.214E+02 -.292E+01 -.918E-03 -.152E-03 0.253E-02 0.445E+02 -.653E+02 0.783E+03 -.721E+02 0.755E+02 -.776E+03 0.277E+02 -.103E+02 -.748E+01 0.503E-03 0.181E-02 0.971E-04 0.459E+02 -.137E+02 0.202E+03 -.676E+02 0.289E+02 -.174E+03 0.218E+02 -.152E+02 -.278E+02 -.106E-02 -.568E-03 0.276E-02 -.459E+02 -.719E+01 0.500E+03 0.303E+02 -.893E+01 -.475E+03 0.157E+02 0.161E+02 -.249E+02 -.973E-03 -.147E-03 0.708E-03 0.459E+02 -.137E+02 0.202E+03 -.676E+02 0.289E+02 -.174E+03 0.218E+02 -.152E+02 -.278E+02 -.113E-02 -.717E-03 0.155E-02 -.459E+02 -.719E+01 0.500E+03 0.303E+02 -.893E+01 -.475E+03 0.157E+02 0.161E+02 -.249E+02 -.332E-03 -.491E-03 0.191E-02 -.905E+00 -.480E+01 -.755E+03 -.123E+02 0.781E+01 0.783E+03 0.133E+02 -.307E+01 -.275E+02 -.157E-03 -.632E-03 0.705E-02 -.168E+02 0.338E+01 -.108E+04 0.375E+01 0.276E+02 0.111E+04 0.130E+02 -.309E+02 -.212E+02 0.793E-03 -.145E-03 0.451E-02 -.905E+00 -.480E+01 -.755E+03 -.123E+02 0.781E+01 0.783E+03 0.133E+02 -.307E+01 -.275E+02 -.161E-03 -.619E-03 0.705E-02 -.168E+02 0.338E+01 -.108E+04 0.375E+01 0.276E+02 0.111E+04 0.130E+02 -.309E+02 -.212E+02 0.788E-03 -.147E-03 0.452E-02 0.145E+02 -.782E+01 -.768E+03 0.439E+00 0.105E+02 0.795E+03 -.150E+02 -.274E+01 -.268E+02 0.102E-02 0.346E-03 0.821E-02 -.246E+02 0.567E+01 -.104E+04 0.598E+02 0.645E+01 0.104E+04 -.353E+02 -.122E+02 -.100E+01 0.139E-03 0.174E-02 0.707E-02 0.145E+02 -.782E+01 -.768E+03 0.439E+00 0.105E+02 0.795E+03 -.150E+02 -.274E+01 -.268E+02 0.101E-02 0.335E-03 0.821E-02 -.246E+02 0.567E+01 -.104E+04 0.598E+02 0.645E+01 0.104E+04 -.353E+02 -.122E+02 -.100E+01 0.139E-03 0.174E-02 0.707E-02 0.179E+02 -.550E+02 -.108E+04 -.181E+02 0.728E+02 0.104E+04 0.236E+00 -.177E+02 0.379E+02 -.548E-03 -.525E-04 0.631E-02 0.380E+01 0.107E+02 -.458E+03 -.253E+01 -.567E+01 0.487E+03 -.122E+01 -.508E+01 -.286E+02 -.217E-03 0.460E-03 0.765E-02 0.179E+02 -.550E+02 -.108E+04 -.181E+02 0.728E+02 0.104E+04 0.236E+00 -.177E+02 0.379E+02 -.548E-03 -.585E-04 0.631E-02 0.380E+01 0.107E+02 -.458E+03 -.253E+01 -.567E+01 0.487E+03 -.122E+01 -.508E+01 -.286E+02 -.216E-03 0.460E-03 0.767E-02 0.461E+01 -.445E+02 -.328E+02 -.630E+01 0.499E+02 0.389E+02 0.173E+01 -.537E+01 -.607E+01 -.966E-04 0.836E-04 0.692E-03 0.448E+01 0.215E+02 0.171E+03 -.256E+01 -.249E+02 -.176E+03 -.187E+01 0.339E+01 0.511E+01 -.593E-03 0.581E-03 0.986E-03 0.461E+01 -.445E+02 -.328E+02 -.630E+01 0.499E+02 0.389E+02 0.173E+01 -.537E+01 -.607E+01 -.103E-03 0.582E-04 0.716E-03 0.448E+01 0.215E+02 0.171E+03 -.256E+01 -.249E+02 -.176E+03 -.187E+01 0.339E+01 0.511E+01 -.198E-03 0.126E-03 0.667E-03 -.568E+02 0.317E+02 0.104E+02 0.632E+02 -.366E+02 -.789E+01 -.641E+01 0.481E+01 -.235E+01 0.387E-04 -.691E-04 0.435E-03 0.349E+02 -.218E+02 0.126E+03 -.396E+02 0.267E+02 -.128E+03 0.461E+01 -.495E+01 0.195E+01 -.266E-03 0.407E-03 0.290E-03 -.568E+02 0.317E+02 0.104E+02 0.632E+02 -.366E+02 -.789E+01 -.641E+01 0.481E+01 -.235E+01 0.204E-04 -.111E-03 0.441E-03 0.349E+02 -.218E+02 0.126E+03 -.396E+02 0.267E+02 -.128E+03 0.461E+01 -.495E+01 0.195E+01 -.191E-03 0.799E-04 0.450E-03 0.653E+02 0.280E+02 0.488E+02 -.727E+02 -.312E+02 -.514E+02 0.732E+01 0.318E+01 0.261E+01 -.991E-04 -.700E-04 0.349E-03 -.410E+02 -.258E+02 0.122E+03 0.479E+02 0.297E+02 -.121E+03 -.667E+01 -.383E+01 -.362E+00 0.377E-03 0.489E-04 0.294E-03 0.653E+02 0.280E+02 0.488E+02 -.727E+02 -.312E+02 -.514E+02 0.732E+01 0.318E+01 0.261E+01 -.111E-03 -.245E-04 0.353E-03 -.410E+02 -.258E+02 0.122E+03 0.479E+02 0.297E+02 -.121E+03 -.667E+01 -.383E+01 -.362E+00 0.586E-03 0.423E-03 0.104E-03 0.175E+02 -.582E+02 -.116E+02 -.190E+02 0.658E+02 0.143E+02 0.133E+01 -.764E+01 -.273E+01 -.245E-04 0.261E-03 0.755E-03 -.150E+02 0.260E+02 0.188E+03 0.160E+02 -.319E+02 -.192E+03 -.103E+01 0.594E+01 0.425E+01 -.575E-04 0.690E-04 -.907E-04 0.175E+02 -.582E+02 -.116E+02 -.190E+02 0.658E+02 0.143E+02 0.133E+01 -.764E+01 -.273E+01 -.340E-04 0.283E-03 0.735E-03 -.150E+02 0.260E+02 0.188E+03 0.160E+02 -.319E+02 -.192E+03 -.103E+01 0.594E+01 0.425E+01 0.151E-03 0.726E-03 -.379E-04 -.681E+02 -.430E+01 0.605E+02 0.757E+02 0.392E+01 -.620E+02 -.767E+01 0.330E+00 0.165E+01 0.714E-05 -.895E-04 0.484E-03 -.188E+01 -.290E+01 0.164E+03 -.106E+01 0.351E+01 -.169E+03 0.292E+01 -.541E+00 0.517E+01 0.503E-04 -.153E-03 0.267E-03 -.681E+02 -.430E+01 0.605E+02 0.757E+02 0.392E+01 -.620E+02 -.767E+01 0.330E+00 0.165E+01 -.210E-04 -.126E-03 0.271E-03 -.188E+01 -.290E+01 0.164E+03 -.106E+01 0.351E+01 -.169E+03 0.292E+01 -.541E+00 0.517E+01 0.373E-03 -.226E-03 0.636E-03 0.269E+02 0.363E+02 0.852E+02 -.292E+02 -.409E+02 -.892E+02 0.218E+01 0.456E+01 0.416E+01 -.519E-04 -.410E-03 0.180E-03 -.608E+02 -.408E+02 0.101E+03 0.675E+02 0.452E+02 -.102E+03 -.675E+01 -.437E+01 0.777E+00 0.653E-04 0.852E-04 0.144E-03 0.269E+02 0.363E+02 0.852E+02 -.292E+02 -.409E+02 -.892E+02 0.218E+01 0.456E+01 0.416E+01 -.365E-04 -.355E-03 -.123E-03 -.608E+02 -.408E+02 0.101E+03 0.675E+02 0.452E+02 -.102E+03 -.675E+01 -.437E+01 0.777E+00 0.980E-04 0.114E-03 0.284E-03 0.591E+01 -.150E+02 -.453E+02 -.714E+01 0.188E+02 0.399E+02 0.136E+01 -.378E+01 0.534E+01 -.111E-03 -.391E-04 0.124E-02 0.212E+02 0.796E+02 -.184E+03 -.234E+02 -.876E+02 0.184E+03 0.221E+01 0.795E+01 -.658E+00 0.802E-04 -.261E-03 0.100E-02 0.591E+01 -.150E+02 -.453E+02 -.714E+01 0.188E+02 0.399E+02 0.136E+01 -.378E+01 0.534E+01 -.112E-03 -.387E-04 0.124E-02 0.212E+02 0.796E+02 -.184E+03 -.234E+02 -.876E+02 0.184E+03 0.221E+01 0.795E+01 -.658E+00 0.798E-04 -.262E-03 0.100E-02 -.432E+02 0.169E+02 -.988E+02 0.484E+02 -.208E+02 0.972E+02 -.529E+01 0.400E+01 0.158E+01 0.107E-03 -.223E-03 0.126E-02 -.548E+02 0.246E+01 -.130E+03 0.611E+02 -.216E+01 0.125E+03 -.612E+01 -.382E+00 0.479E+01 0.101E-03 -.741E-04 0.951E-03 -.432E+02 0.169E+02 -.988E+02 0.484E+02 -.208E+02 0.972E+02 -.529E+01 0.400E+01 0.158E+01 0.105E-03 -.220E-03 0.126E-02 -.548E+02 0.246E+01 -.130E+03 0.611E+02 -.216E+01 0.125E+03 -.612E+01 -.382E+00 0.479E+01 0.101E-03 -.739E-04 0.951E-03 0.490E+02 0.170E+02 -.106E+03 -.552E+02 -.208E+02 0.105E+03 0.621E+01 0.385E+01 0.137E+01 0.705E-04 0.501E-04 0.132E-02 0.675E+02 -.174E+02 -.225E+03 -.745E+02 0.191E+02 0.230E+03 0.687E+01 -.159E+01 -.451E+01 0.166E-03 0.590E-04 0.797E-03 0.490E+02 0.170E+02 -.106E+03 -.552E+02 -.208E+02 0.105E+03 0.621E+01 0.385E+01 0.137E+01 0.695E-04 0.486E-04 0.132E-02 0.675E+02 -.174E+02 -.225E+03 -.745E+02 0.191E+02 0.230E+03 0.687E+01 -.159E+01 -.451E+01 0.166E-03 0.586E-04 0.796E-03 -.200E+01 -.203E+02 -.519E+02 0.307E+01 0.246E+02 0.468E+02 -.122E+01 -.425E+01 0.520E+01 0.335E-04 -.257E-04 0.146E-02 0.632E+01 0.445E+02 -.124E+03 -.797E+01 -.502E+02 0.120E+03 0.172E+01 0.562E+01 0.416E+01 0.434E-04 0.110E-03 0.117E-02 -.200E+01 -.203E+02 -.519E+02 0.307E+01 0.246E+02 0.468E+02 -.122E+01 -.425E+01 0.520E+01 0.326E-04 -.267E-04 0.146E-02 0.632E+01 0.445E+02 -.124E+03 -.797E+01 -.502E+02 0.120E+03 0.172E+01 0.562E+01 0.416E+01 0.430E-04 0.111E-03 0.117E-02 0.685E+02 -.141E-01 -.234E+03 -.750E+02 -.254E+00 0.240E+03 0.653E+01 0.283E+00 -.517E+01 0.114E-03 0.499E-04 0.549E-03 0.407E+02 0.262E+01 -.786E+01 -.473E+02 -.315E+01 0.306E+01 0.665E+01 0.429E+00 0.460E+01 0.562E-04 0.977E-04 0.120E-02 0.685E+02 -.141E-01 -.234E+03 -.750E+02 -.254E+00 0.240E+03 0.653E+01 0.283E+00 -.517E+01 0.114E-03 0.488E-04 0.549E-03 0.407E+02 0.262E+01 -.786E+01 -.473E+02 -.315E+01 0.306E+01 0.665E+01 0.429E+00 0.460E+01 0.559E-04 0.974E-04 0.121E-02 -.672E+02 0.188E+02 -.228E+03 0.740E+02 -.215E+02 0.232E+03 -.684E+01 0.263E+01 -.395E+01 -.160E-03 -.403E-04 0.637E-03 -.316E+02 0.156E+02 -.164E+02 0.377E+02 -.177E+02 0.123E+02 -.621E+01 0.204E+01 0.392E+01 0.770E-04 0.279E-04 0.121E-02 -.672E+02 0.188E+02 -.228E+03 0.740E+02 -.215E+02 0.232E+03 -.684E+01 0.263E+01 -.395E+01 -.159E-03 -.392E-04 0.637E-03 -.316E+02 0.156E+02 -.164E+02 0.377E+02 -.177E+02 0.123E+02 -.621E+01 0.204E+01 0.392E+01 0.765E-04 0.282E-04 0.120E-02 ----------------------------------------------------------------------------------------------- -.161E+02 0.701E+02 0.698E+02 -.462E-12 0.959E-13 -.279E-11 0.161E+02 -.701E+02 -.701E+02 -.562E-02 -.921E-02 0.229E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09422 -0.10551 15.11372 -0.106319 -0.037789 0.168845 3.51102 4.84479 15.11372 -0.106319 -0.037789 0.168845 6.77496 9.15529 21.17290 0.053031 -0.162385 0.134898 3.16972 4.20499 21.17290 0.053031 -0.162385 0.134898 3.15466 8.05125 18.83085 -0.047236 0.189581 -0.081644 3.87353 1.73314 12.54333 0.006523 0.012124 -0.175858 6.75990 3.10095 18.83085 -0.047236 0.189581 -0.081644 0.26829 6.68344 12.54333 0.006523 0.012124 -0.175858 0.80179 2.28753 18.76859 0.070351 0.011714 -0.019069 6.43703 7.72268 12.39423 -0.012047 -0.019947 -0.026788 4.40702 7.23783 18.76859 0.070351 0.011714 -0.019069 2.83179 2.77238 12.39423 -0.012047 -0.019947 -0.026788 3.07684 8.67645 20.23770 0.045720 -0.012701 -0.017611 3.83280 0.71168 11.52385 0.022554 -0.039220 0.010607 6.68208 3.72616 20.23770 0.045720 -0.012701 -0.017611 0.22756 5.66197 11.52385 0.022554 -0.039220 0.010607 3.14045 9.09305 17.82724 0.094310 0.092118 0.056077 3.65654 1.07005 13.94092 -0.052798 -0.054614 0.057316 6.74569 4.14276 17.82724 0.094310 0.092118 0.056077 0.05131 6.02035 13.94092 -0.052798 -0.054614 0.057316 1.99448 7.12047 18.70890 -0.159647 -0.037860 -0.063663 5.22744 2.40472 12.62962 0.013152 -0.078657 0.071235 5.59971 2.17017 18.70890 -0.159647 -0.037860 -0.063663 1.62221 7.35502 12.62962 0.013152 -0.078657 0.071235 1.35740 0.76263 16.36554 0.017015 0.105561 -0.069969 5.38526 8.99551 14.34075 -0.036435 -0.097566 0.046692 4.96263 5.71292 16.36554 0.017015 0.105561 -0.069969 1.78002 4.04522 14.34075 -0.036435 -0.097566 0.046692 2.26115 4.88070 16.95108 0.144190 0.068110 -0.010920 4.82855 4.80429 13.65212 0.075286 -0.018711 -0.123508 5.86639 -0.06959 16.95108 0.144190 0.068110 -0.010920 1.22332 9.75458 13.65212 0.075286 -0.018711 -0.123508 0.57632 7.85288 15.75429 0.125142 -0.019969 -0.129650 6.66045 1.94704 14.71835 0.002135 -0.003625 -0.104680 4.18156 2.90259 15.75429 0.125142 -0.019969 -0.129650 3.05522 6.89733 14.71835 0.002135 -0.003625 -0.104680 1.13193 0.51941 20.61426 0.066589 -0.071312 -0.102712 1.17790 8.06587 22.17796 -0.066563 0.050543 -0.039628 4.73717 5.46971 20.61426 0.066589 -0.071312 -0.102712 4.78313 3.11557 22.17796 -0.066563 0.050543 -0.039628 1.62411 5.35556 20.56494 -0.105526 -0.028358 0.151397 1.96408 2.67380 22.01343 -0.049723 -0.005959 0.064844 5.22934 0.40527 20.56494 -0.105526 -0.028358 0.151397 5.56931 7.62410 22.01343 -0.049723 -0.005959 0.064844 3.14108 5.24347 23.03565 0.070215 0.115521 0.007166 3.27137 3.10599 19.53505 0.061272 -0.057289 -0.014525 6.74632 0.29317 23.03565 0.070215 0.115521 0.007166 6.87661 8.05628 19.53505 0.061272 -0.057289 -0.014525 1.16603 1.38128 17.09424 0.010276 -0.021343 0.029317 5.68962 8.46287 13.51959 0.054256 0.060965 -0.072161 4.77126 6.33158 17.09424 0.010276 -0.021343 0.029317 2.08439 3.51257 13.51959 0.054256 0.060965 -0.072161 2.10401 0.21039 16.66248 -0.010973 -0.045561 0.090872 4.73274 9.70705 14.04908 -0.081266 -0.024608 0.017720 5.70925 5.16069 16.66248 -0.010973 -0.045561 0.090872 1.12750 4.75676 14.04908 -0.081266 -0.024608 0.017720 1.39910 4.53547 16.65467 -0.048702 -0.006249 -0.054268 5.69230 5.28534 13.69737 0.149342 0.114164 0.077651 5.00433 9.48577 16.65467 -0.048702 -0.006249 -0.054268 2.08707 0.33505 13.69737 0.149342 0.114164 0.077651 2.08151 5.78827 17.27042 -0.103997 -0.015074 -0.006457 4.98250 3.99311 13.08877 -0.040250 -0.009488 -0.021597 5.68674 0.83797 17.27042 -0.103997 -0.015074 -0.006457 1.37726 8.94340 13.08877 -0.040250 -0.009488 -0.021597 1.54170 7.81210 15.54126 -0.053351 -0.023732 0.093783 6.15222 2.05621 13.81731 -0.029934 0.051609 0.126535 5.14694 2.86180 15.54126 -0.053351 -0.023732 0.093783 2.54698 7.00650 13.81731 -0.029934 0.051609 0.126535 0.25473 7.14367 15.08969 -0.141060 0.007322 0.091801 0.27026 2.47955 14.61268 -0.024720 -0.006393 -0.028884 3.85996 2.19338 15.08969 -0.141060 0.007322 0.091801 3.87550 7.42984 14.61268 -0.024720 -0.006393 -0.028884 0.93317 1.09332 19.79754 0.104782 0.040944 -0.000943 0.93085 7.12301 22.24521 0.060836 0.036933 -0.161903 4.53841 6.04361 19.79754 0.104782 0.040944 -0.000943 4.53609 2.17272 22.24521 0.060836 0.036933 -0.161903 1.91495 9.82240 20.36751 -0.129731 0.187122 0.000171 1.95480 8.09404 21.56227 0.126850 -0.069693 -0.133473 5.52018 4.87211 20.36751 -0.129731 0.187122 0.000171 5.56004 3.14375 21.56227 0.126850 -0.069693 -0.133473 0.79237 4.84120 20.36315 0.091196 -0.010236 0.045287 1.16108 2.85340 22.53008 -0.052819 0.069492 0.043419 4.39760 -0.10909 20.36315 0.091196 -0.010236 0.045287 4.76631 7.80370 22.53008 -0.052819 0.069492 0.043419 1.79688 5.98274 19.78892 -0.141006 -0.019827 0.114736 1.70295 1.89165 21.43758 0.087996 -0.037326 0.048982 5.40212 1.03245 19.78892 -0.141006 -0.019827 0.114736 5.30819 6.84195 21.43758 0.087996 -0.037326 0.048982 2.39101 5.19565 23.65447 -0.021853 0.003471 0.077602 2.47085 3.05055 18.96758 0.016841 -0.081007 -0.174649 5.99625 0.24536 23.65447 -0.021853 0.003471 0.077602 6.07608 8.00084 18.96758 0.016841 -0.081007 -0.174649 0.32143 -0.01932 23.52413 0.015096 -0.072197 0.094829 0.47258 7.79171 19.01924 -0.069001 -0.028595 -0.087223 3.92667 4.93097 23.52413 0.015096 -0.072197 0.094829 4.07782 2.84142 19.01924 -0.069001 -0.028595 -0.087223 ----------------------------------------------------------------------------------- total drift: -0.001897 0.000727 0.003315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0107817949 eV energy without entropy= -503.9897466692 energy(sigma->0) = -504.00026423 d Force = 0.4999872E-01[ 0.299E-01, 0.701E-01] d Energy = 0.4999070E-01 0.802E-05 d Force =-0.2362297E+02[-0.235E+02,-0.237E+02] d Ewald =-0.2362265E+02-0.318E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049991 1 .order -0.049999 -0.070068 -0.029930 (g-gl).g = 0.179E+00 g.g = 0.215E+00 gl.gl = 0.230E+00 g(Force) = 0.215E+00 g(Stress)= 0.000E+00 ortho = 0.224E-01 gamma = 0.78027 trial = 0.30085 opt step = 0.52518 (harmonic = 0.52518) maximal distance =0.02596395 next E = -504.021949 (d E = -0.06116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1116008E-01 (-0.1157905E+01) number of electron 319.9999953 magnetization augmentation part 24.3010398 magnetization free energy = -0.498842134269E+03 energy without entropy= -0.498821460124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2232140E-01 (-0.2388061E-01) number of electron 319.9999954 magnetization augmentation part 24.2878750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 1.0403 free energy = -0.498864455664E+03 energy without entropy= -0.498843182090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2888036E-02 (-0.7956958E-03) number of electron 319.9999953 magnetization augmentation part 24.3372305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 1.1295 0.3415 free energy = -0.498867343700E+03 energy without entropy= -0.498853869768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4329545E-02 (-0.4748743E-03) number of electron 319.9999954 magnetization augmentation part 24.2862945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.7060 1.0727 0.2315 free energy = -0.498863014156E+03 energy without entropy= -0.498841803784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9655257E-03 (-0.2006489E-03) number of electron 319.9999953 magnetization augmentation part 24.2923955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 2.0862 1.0710 1.0710 0.2367 free energy = -0.498862048630E+03 energy without entropy= -0.498840730193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6450368E-04 (-0.1346318E-03) number of electron 319.9999953 magnetization augmentation part 24.2992738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 2.1324 1.0957 1.0957 0.2353 0.1883 free energy = -0.498861984126E+03 energy without entropy= -0.498841071849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7127086E-04 (-0.1678782E-03) number of electron 319.9999953 magnetization augmentation part 24.2994126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 2.2816 1.2139 1.2139 0.6727 0.2375 0.1329 free energy = -0.498861912855E+03 energy without entropy= -0.498840975994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1612473E-04 (-0.1322498E-04) number of electron 319.9999953 magnetization augmentation part 24.2995877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 2.3632 1.2031 1.1020 0.9251 0.9251 0.2370 0.1328 free energy = -0.498861896731E+03 energy without entropy= -0.498840958261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9374406E-05 (-0.8960495E-06) number of electron 319.9999953 magnetization augmentation part 24.2995877 magnetization free energy = -0.498861887356E+03 energy without entropy= -0.498840867612E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4807 2 -41.4807 3 -44.4129 4 -44.4129 5 -99.8533 6 -96.1068 7 -99.8532 8 -96.1069 9 -79.6253 10 -75.8182 11 -79.6253 12 -75.8182 13 -79.7921 14 -75.4616 15 -79.7921 16 -75.4616 17 -79.1087 18 -76.2404 19 -79.1087 20 -76.2404 21 -79.6454 22 -76.0673 23 -79.6454 24 -76.0673 25 -78.4625 26 -77.0123 27 -78.4625 28 -77.0123 29 -78.6446 30 -76.6285 31 -78.6446 32 -76.6285 33 -77.3024 34 -77.5221 35 -77.3024 36 -77.5222 37 -80.5075 38 -80.9513 39 -80.5075 40 -80.9513 41 -80.1355 42 -80.8510 43 -80.1355 44 -80.8510 45 -81.7642 46 -79.8632 47 -81.7642 48 -79.8632 49 -42.3710 50 -39.7291 51 -42.3710 52 -39.7292 53 -42.2658 54 -40.0187 55 -42.2658 56 -40.0187 57 -42.4567 58 -40.0081 59 -42.4567 60 -40.0081 61 -42.3996 62 -39.7781 63 -42.3996 64 -39.7781 65 -41.0407 66 -39.9196 67 -41.0407 68 -39.9196 69 -40.1315 70 -41.2177 71 -40.1315 72 -41.2177 73 -43.3981 74 -44.7304 75 -43.3981 76 -44.7304 77 -43.5979 78 -44.2165 79 -43.5979 80 -44.2165 81 -43.4754 82 -44.9469 83 -43.4754 84 -44.9469 85 -43.1307 86 -43.7765 87 -43.1307 88 -43.7765 89 -45.6287 90 -43.3349 91 -45.6287 92 -43.3349 93 -45.4271 94 -43.0930 95 -45.4271 96 -43.0930 E-fermi : -1.9528 XC(G=0): -4.3380 alpha+bet : -3.1374 Fermi energy: -1.9528272695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2853 2.00000 2 -28.2682 2.00000 3 -26.4564 2.00000 4 -26.4468 2.00000 5 -25.6900 2.00000 6 -25.6309 2.00000 7 -25.5847 2.00000 8 -25.4965 2.00000 9 -25.0906 2.00000 10 -25.0082 2.00000 11 -24.8172 2.00000 12 -24.7741 2.00000 13 -24.5635 2.00000 14 -24.5451 2.00000 15 -24.5153 2.00000 16 -24.4928 2.00000 17 -24.1304 2.00000 18 -24.0945 2.00000 19 -24.0908 2.00000 20 -24.0547 2.00000 21 -23.9315 2.00000 22 -23.8663 2.00000 23 -23.3965 2.00000 24 -23.3720 2.00000 25 -23.1939 2.00000 26 -23.1840 2.00000 27 -22.1711 2.00000 28 -22.1481 2.00000 29 -21.8618 2.00000 30 -21.8519 2.00000 31 -21.5910 2.00000 32 -21.4932 2.00000 33 -21.3304 2.00000 34 -21.2455 2.00000 35 -20.4334 2.00000 36 -20.4114 2.00000 37 -20.3899 2.00000 38 -20.3483 2.00000 39 -20.2549 2.00000 40 -20.1589 2.00000 41 -14.6786 2.00000 42 -14.3304 2.00000 43 -14.3084 2.00000 44 -14.2373 2.00000 45 -13.7484 2.00000 46 -13.5183 2.00000 47 -13.3488 2.00000 48 -13.2180 2.00000 49 -13.1730 2.00000 50 -13.0033 2.00000 51 -12.9631 2.00000 52 -12.7387 2.00000 53 -12.5761 2.00000 54 -12.4566 2.00000 55 -11.8449 2.00000 56 -11.6886 2.00000 57 -11.6603 2.00000 58 -11.4637 2.00000 59 -11.3865 2.00000 60 -11.3848 2.00000 61 -11.2975 2.00000 62 -11.2401 2.00000 63 -11.1150 2.00000 64 -10.9863 2.00000 65 -10.8775 2.00000 66 -10.8623 2.00000 67 -10.6164 2.00000 68 -10.6134 2.00000 69 -10.5414 2.00000 70 -10.4093 2.00000 71 -10.1194 2.00000 72 -10.1070 2.00000 73 -10.0072 2.00000 74 -9.9820 2.00000 75 -9.8768 2.00000 76 -9.8634 2.00000 77 -9.8187 2.00000 78 -9.7797 2.00000 79 -9.6224 2.00000 80 -9.5382 2.00000 81 -9.4877 2.00000 82 -9.4205 2.00000 83 -9.3646 2.00000 84 -9.3484 2.00000 85 -9.2301 2.00000 86 -8.7029 2.00000 87 -8.6951 2.00000 88 -8.5961 2.00000 89 -8.5616 2.00000 90 -8.4581 2.00000 91 -8.4378 2.00000 92 -8.3035 2.00000 93 -8.1996 2.00000 94 -8.1788 2.00000 95 -8.1580 2.00000 96 -8.1423 2.00000 97 -8.1284 2.00000 98 -7.9864 2.00000 99 -7.8773 2.00000 100 -7.8672 2.00000 101 -7.8038 2.00000 102 -7.8000 2.00000 103 -7.7930 2.00000 104 -7.6873 2.00000 105 -7.6763 2.00000 106 -7.6223 2.00000 107 -7.6045 2.00000 108 -7.5939 2.00000 109 -7.5576 2.00000 110 -7.5044 2.00000 111 -7.4116 2.00000 112 -7.3259 2.00000 113 -7.3192 2.00000 114 -7.2981 2.00000 115 -7.1054 2.00000 116 -6.9461 2.00000 117 -6.8438 2.00000 118 -6.8283 2.00000 119 -6.7421 2.00000 120 -6.7228 2.00000 121 -6.7135 2.00000 122 -6.6144 2.00000 123 -6.6101 2.00000 124 -6.4848 2.00000 125 -6.3351 2.00000 126 -6.1001 2.00000 127 -6.0686 2.00000 128 -5.9930 2.00000 129 -5.8708 2.00000 130 -5.8604 2.00000 131 -5.8356 2.00000 132 -5.7972 2.00000 133 -5.4919 2.00000 134 -5.4303 2.00000 135 -5.2674 2.00000 136 -5.2478 2.00000 137 -4.9408 2.00000 138 -4.9018 2.00000 139 -4.8492 2.00000 140 -4.6863 2.00000 141 -4.6309 2.00000 142 -4.4478 2.00000 143 -4.4229 2.00000 144 -4.4199 2.00000 145 -4.2657 2.00000 146 -4.2460 2.00000 147 -3.9974 2.00000 148 -3.9486 2.00000 149 -3.8927 2.00000 150 -3.8744 2.00000 151 -3.7985 2.00000 152 -3.7823 2.00000 153 -3.5090 2.00000 154 -3.4682 2.00000 155 -2.5534 2.00000 156 -2.4633 2.00000 157 -2.2768 2.00000 158 -2.1989 2.00000 159 -2.0206 1.94475 160 -1.9859 1.64972 161 -1.9854 1.64367 162 -0.8622 0.00000 163 -0.0880 0.00000 164 0.0173 0.00000 165 0.6461 0.00000 166 0.9697 0.00000 167 1.2172 0.00000 168 1.4571 0.00000 169 1.5689 0.00000 170 1.6868 0.00000 171 1.9301 0.00000 172 2.0539 0.00000 173 2.2398 0.00000 174 2.4051 0.00000 175 2.4916 0.00000 176 2.6376 0.00000 177 2.7112 0.00000 178 2.8390 0.00000 179 2.9891 0.00000 180 2.9975 0.00000 181 3.0447 0.00000 182 3.1539 0.00000 183 3.1561 0.00000 184 3.2847 0.00000 185 3.3533 0.00000 186 3.4426 0.00000 187 3.6167 0.00000 188 3.6341 0.00000 189 3.7703 0.00000 190 3.8339 0.00000 191 3.8341 0.00000 192 4.0195 0.00000 193 4.0511 0.00000 194 4.0643 0.00000 195 4.1795 0.00000 196 4.2084 0.00000 197 4.2649 0.00000 198 4.2772 0.00000 199 4.4345 0.00000 200 4.5033 0.00000 201 4.5949 0.00000 202 4.7736 0.00000 203 4.7875 0.00000 204 4.8298 0.00000 205 4.8460 0.00000 206 4.9191 0.00000 207 5.1296 0.00000 208 5.1451 0.00000 209 5.3148 0.00000 210 5.3458 0.00000 211 5.3523 0.00000 212 5.4047 0.00000 213 5.4853 0.00000 214 5.5468 0.00000 215 5.6300 0.00000 216 5.6575 0.00000 217 5.6711 0.00000 218 5.7129 0.00000 219 5.7545 0.00000 220 5.8016 0.00000 221 5.8062 0.00000 222 5.8333 0.00000 223 5.9140 0.00000 224 5.9179 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2789 2.00000 2 -28.2703 2.00000 3 -26.4538 2.00000 4 -26.4490 2.00000 5 -25.6813 2.00000 6 -25.6561 2.00000 7 -25.5530 2.00000 8 -25.5132 2.00000 9 -25.0705 2.00000 10 -25.0295 2.00000 11 -24.8402 2.00000 12 -24.8116 2.00000 13 -24.5583 2.00000 14 -24.5491 2.00000 15 -24.5356 2.00000 16 -24.5259 2.00000 17 -24.1028 2.00000 18 -24.0957 2.00000 19 -24.0428 2.00000 20 -24.0387 2.00000 21 -23.8979 2.00000 22 -23.8549 2.00000 23 -23.3976 2.00000 24 -23.3854 2.00000 25 -23.1872 2.00000 26 -23.1819 2.00000 27 -22.1652 2.00000 28 -22.1533 2.00000 29 -21.8766 2.00000 30 -21.8702 2.00000 31 -21.5527 2.00000 32 -21.5012 2.00000 33 -21.3059 2.00000 34 -21.2674 2.00000 35 -20.4186 2.00000 36 -20.4094 2.00000 37 -20.3976 2.00000 38 -20.3747 2.00000 39 -20.2226 2.00000 40 -20.1754 2.00000 41 -14.6522 2.00000 42 -14.4659 2.00000 43 -14.3252 2.00000 44 -14.3144 2.00000 45 -13.7009 2.00000 46 -13.5978 2.00000 47 -13.3314 2.00000 48 -13.2663 2.00000 49 -13.1168 2.00000 50 -13.0022 2.00000 51 -12.8834 2.00000 52 -12.7915 2.00000 53 -12.6842 2.00000 54 -12.4237 2.00000 55 -11.8012 2.00000 56 -11.7865 2.00000 57 -11.4908 2.00000 58 -11.4512 2.00000 59 -11.3638 2.00000 60 -11.3169 2.00000 61 -11.1961 2.00000 62 -11.1247 2.00000 63 -11.0122 2.00000 64 -10.9123 2.00000 65 -10.8491 2.00000 66 -10.7878 2.00000 67 -10.7310 2.00000 68 -10.6841 2.00000 69 -10.5834 2.00000 70 -10.5015 2.00000 71 -10.1366 2.00000 72 -10.1298 2.00000 73 -9.9553 2.00000 74 -9.9509 2.00000 75 -9.9068 2.00000 76 -9.7871 2.00000 77 -9.7303 2.00000 78 -9.7128 2.00000 79 -9.6799 2.00000 80 -9.6308 2.00000 81 -9.4680 2.00000 82 -9.4172 2.00000 83 -9.3767 2.00000 84 -9.3601 2.00000 85 -9.1642 2.00000 86 -8.8736 2.00000 87 -8.6478 2.00000 88 -8.5876 2.00000 89 -8.5589 2.00000 90 -8.4907 2.00000 91 -8.4265 2.00000 92 -8.3208 2.00000 93 -8.2362 2.00000 94 -8.1753 2.00000 95 -8.1120 2.00000 96 -8.1028 2.00000 97 -8.0686 2.00000 98 -8.0287 2.00000 99 -7.9456 2.00000 100 -7.9009 2.00000 101 -7.8697 2.00000 102 -7.8583 2.00000 103 -7.7694 2.00000 104 -7.7469 2.00000 105 -7.7318 2.00000 106 -7.6500 2.00000 107 -7.5756 2.00000 108 -7.5349 2.00000 109 -7.5123 2.00000 110 -7.4750 2.00000 111 -7.4625 2.00000 112 -7.3836 2.00000 113 -7.3213 2.00000 114 -7.3131 2.00000 115 -7.0295 2.00000 116 -6.9748 2.00000 117 -6.8790 2.00000 118 -6.8482 2.00000 119 -6.7255 2.00000 120 -6.6820 2.00000 121 -6.6818 2.00000 122 -6.6338 2.00000 123 -6.5105 2.00000 124 -6.4703 2.00000 125 -6.2668 2.00000 126 -6.1516 2.00000 127 -6.1057 2.00000 128 -6.1045 2.00000 129 -5.8747 2.00000 130 -5.8736 2.00000 131 -5.8590 2.00000 132 -5.8469 2.00000 133 -5.5179 2.00000 134 -5.4729 2.00000 135 -5.2499 2.00000 136 -5.2252 2.00000 137 -4.9578 2.00000 138 -4.9255 2.00000 139 -4.8427 2.00000 140 -4.7867 2.00000 141 -4.5496 2.00000 142 -4.4661 2.00000 143 -4.3989 2.00000 144 -4.3807 2.00000 145 -4.2872 2.00000 146 -4.2845 2.00000 147 -3.9799 2.00000 148 -3.9647 2.00000 149 -3.8721 2.00000 150 -3.8702 2.00000 151 -3.8115 2.00000 152 -3.8046 2.00000 153 -3.4910 2.00000 154 -3.4688 2.00000 155 -2.5242 2.00000 156 -2.4800 2.00000 157 -2.2532 2.00000 158 -2.2152 2.00000 159 -2.0180 1.93476 160 -2.0006 1.82340 161 -1.6307 0.00000 162 -0.8697 0.00000 163 -0.1850 0.00000 164 0.2728 0.00000 165 0.2825 0.00000 166 0.6578 0.00000 167 0.9786 0.00000 168 1.3581 0.00000 169 1.4211 0.00000 170 1.9588 0.00000 171 2.0897 0.00000 172 2.2758 0.00000 173 2.3921 0.00000 174 2.5890 0.00000 175 2.6439 0.00000 176 2.6622 0.00000 177 2.7831 0.00000 178 2.8203 0.00000 179 3.0270 0.00000 180 3.0695 0.00000 181 3.0937 0.00000 182 3.2367 0.00000 183 3.2507 0.00000 184 3.3643 0.00000 185 3.4194 0.00000 186 3.4729 0.00000 187 3.5139 0.00000 188 3.6235 0.00000 189 3.6760 0.00000 190 3.7560 0.00000 191 3.8986 0.00000 192 3.9050 0.00000 193 4.0494 0.00000 194 4.0572 0.00000 195 4.2067 0.00000 196 4.2465 0.00000 197 4.3222 0.00000 198 4.4021 0.00000 199 4.4342 0.00000 200 4.5587 0.00000 201 4.5686 0.00000 202 4.6154 0.00000 203 4.7157 0.00000 204 4.7618 0.00000 205 4.8719 0.00000 206 4.9811 0.00000 207 5.0102 0.00000 208 5.1205 0.00000 209 5.1937 0.00000 210 5.2757 0.00000 211 5.3577 0.00000 212 5.3771 0.00000 213 5.4155 0.00000 214 5.4942 0.00000 215 5.5398 0.00000 216 5.6248 0.00000 217 5.7058 0.00000 218 5.7331 0.00000 219 5.7929 0.00000 220 5.8145 0.00000 221 5.9324 0.00000 222 5.9340 0.00000 223 5.9796 0.00000 224 6.0624 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2768 2.00000 2 -28.2768 2.00000 3 -26.4516 2.00000 4 -26.4516 2.00000 5 -25.6711 2.00000 6 -25.6711 2.00000 7 -25.5310 2.00000 8 -25.5310 2.00000 9 -25.0449 2.00000 10 -25.0449 2.00000 11 -24.8013 2.00000 12 -24.8013 2.00000 13 -24.5544 2.00000 14 -24.5544 2.00000 15 -24.5061 2.00000 16 -24.5061 2.00000 17 -24.1157 2.00000 18 -24.1157 2.00000 19 -24.0681 2.00000 20 -24.0681 2.00000 21 -23.8945 2.00000 22 -23.8945 2.00000 23 -23.3853 2.00000 24 -23.3853 2.00000 25 -23.1895 2.00000 26 -23.1895 2.00000 27 -22.1606 2.00000 28 -22.1605 2.00000 29 -21.8568 2.00000 30 -21.8568 2.00000 31 -21.5400 2.00000 32 -21.5400 2.00000 33 -21.2925 2.00000 34 -21.2925 2.00000 35 -20.4192 2.00000 36 -20.4191 2.00000 37 -20.3691 2.00000 38 -20.3690 2.00000 39 -20.2068 2.00000 40 -20.2068 2.00000 41 -14.5122 2.00000 42 -14.5122 2.00000 43 -14.3196 2.00000 44 -14.3196 2.00000 45 -13.5726 2.00000 46 -13.5726 2.00000 47 -13.2819 2.00000 48 -13.2819 2.00000 49 -12.9798 2.00000 50 -12.9798 2.00000 51 -12.8921 2.00000 52 -12.8921 2.00000 53 -12.6739 2.00000 54 -12.6739 2.00000 55 -11.6360 2.00000 56 -11.6360 2.00000 57 -11.5279 2.00000 58 -11.5279 2.00000 59 -11.4472 2.00000 60 -11.4472 2.00000 61 -11.2978 2.00000 62 -11.2978 2.00000 63 -10.9520 2.00000 64 -10.9520 2.00000 65 -10.8006 2.00000 66 -10.8006 2.00000 67 -10.7202 2.00000 68 -10.7202 2.00000 69 -10.6361 2.00000 70 -10.6361 2.00000 71 -10.0974 2.00000 72 -10.0974 2.00000 73 -10.0102 2.00000 74 -10.0102 2.00000 75 -9.8293 2.00000 76 -9.8293 2.00000 77 -9.6243 2.00000 78 -9.6243 2.00000 79 -9.5811 2.00000 80 -9.5811 2.00000 81 -9.5042 2.00000 82 -9.5042 2.00000 83 -9.4304 2.00000 84 -9.4303 2.00000 85 -9.0373 2.00000 86 -9.0372 2.00000 87 -8.6058 2.00000 88 -8.6058 2.00000 89 -8.4882 2.00000 90 -8.4882 2.00000 91 -8.3046 2.00000 92 -8.3046 2.00000 93 -8.2588 2.00000 94 -8.2588 2.00000 95 -8.1026 2.00000 96 -8.1026 2.00000 97 -8.0327 2.00000 98 -8.0327 2.00000 99 -7.9004 2.00000 100 -7.9004 2.00000 101 -7.8189 2.00000 102 -7.8189 2.00000 103 -7.7070 2.00000 104 -7.7070 2.00000 105 -7.6228 2.00000 106 -7.6227 2.00000 107 -7.5990 2.00000 108 -7.5990 2.00000 109 -7.5462 2.00000 110 -7.5462 2.00000 111 -7.3826 2.00000 112 -7.3826 2.00000 113 -7.3313 2.00000 114 -7.3313 2.00000 115 -7.0932 2.00000 116 -7.0932 2.00000 117 -6.8365 2.00000 118 -6.8365 2.00000 119 -6.6972 2.00000 120 -6.6972 2.00000 121 -6.6915 2.00000 122 -6.6915 2.00000 123 -6.5177 2.00000 124 -6.5177 2.00000 125 -6.1892 2.00000 126 -6.1892 2.00000 127 -6.0414 2.00000 128 -6.0414 2.00000 129 -5.8617 2.00000 130 -5.8617 2.00000 131 -5.8228 2.00000 132 -5.8228 2.00000 133 -5.4532 2.00000 134 -5.4532 2.00000 135 -5.2647 2.00000 136 -5.2647 2.00000 137 -4.9234 2.00000 138 -4.9233 2.00000 139 -4.7435 2.00000 140 -4.7435 2.00000 141 -4.5377 2.00000 142 -4.5377 2.00000 143 -4.4255 2.00000 144 -4.4255 2.00000 145 -4.2837 2.00000 146 -4.2837 2.00000 147 -3.9698 2.00000 148 -3.9698 2.00000 149 -3.8569 2.00000 150 -3.8568 2.00000 151 -3.8209 2.00000 152 -3.8208 2.00000 153 -3.4839 2.00000 154 -3.4839 2.00000 155 -2.5038 2.00000 156 -2.5037 2.00000 157 -2.2367 2.00000 158 -2.2367 2.00000 159 -2.0069 1.87388 160 -2.0068 1.87329 161 -1.5900 0.00000 162 -1.5900 0.00000 163 0.3969 0.00000 164 0.3969 0.00000 165 0.7433 0.00000 166 0.7433 0.00000 167 1.2891 0.00000 168 1.2891 0.00000 169 1.4315 0.00000 170 1.4315 0.00000 171 1.7601 0.00000 172 1.7601 0.00000 173 2.4298 0.00000 174 2.4298 0.00000 175 2.5917 0.00000 176 2.5917 0.00000 177 2.8109 0.00000 178 2.8109 0.00000 179 3.0021 0.00000 180 3.0021 0.00000 181 3.1636 0.00000 182 3.1636 0.00000 183 3.2633 0.00000 184 3.2633 0.00000 185 3.4527 0.00000 186 3.4527 0.00000 187 3.5805 0.00000 188 3.5806 0.00000 189 3.8184 0.00000 190 3.8185 0.00000 191 3.9356 0.00000 192 3.9357 0.00000 193 4.1294 0.00000 194 4.1294 0.00000 195 4.2748 0.00000 196 4.2748 0.00000 197 4.3763 0.00000 198 4.3763 0.00000 199 4.5063 0.00000 200 4.5063 0.00000 201 4.6440 0.00000 202 4.6442 0.00000 203 4.7371 0.00000 204 4.7374 0.00000 205 4.8752 0.00000 206 4.8752 0.00000 207 5.0895 0.00000 208 5.0895 0.00000 209 5.1308 0.00000 210 5.1308 0.00000 211 5.3296 0.00000 212 5.3300 0.00000 213 5.3426 0.00000 214 5.3427 0.00000 215 5.5402 0.00000 216 5.5402 0.00000 217 5.6470 0.00000 218 5.6470 0.00000 219 5.7202 0.00000 220 5.7204 0.00000 221 5.8698 0.00000 222 5.8699 0.00000 223 5.9882 0.00000 224 5.9882 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2755 2.00000 2 -28.2737 2.00000 3 -26.4516 2.00000 4 -26.4512 2.00000 5 -25.6959 2.00000 6 -25.6326 2.00000 7 -25.5672 2.00000 8 -25.5108 2.00000 9 -25.0782 2.00000 10 -25.0071 2.00000 11 -24.8820 2.00000 12 -24.7550 2.00000 13 -24.5711 2.00000 14 -24.5539 2.00000 15 -24.5535 2.00000 16 -24.5251 2.00000 17 -24.1010 2.00000 18 -24.0883 2.00000 19 -24.0583 2.00000 20 -24.0239 2.00000 21 -23.8917 2.00000 22 -23.8612 2.00000 23 -23.3938 2.00000 24 -23.3889 2.00000 25 -23.1903 2.00000 26 -23.1793 2.00000 27 -22.1616 2.00000 28 -22.1579 2.00000 29 -21.8795 2.00000 30 -21.8701 2.00000 31 -21.5435 2.00000 32 -21.4957 2.00000 33 -21.3232 2.00000 34 -21.2611 2.00000 35 -20.4162 2.00000 36 -20.4138 2.00000 37 -20.3938 2.00000 38 -20.3813 2.00000 39 -20.2066 2.00000 40 -20.1866 2.00000 41 -14.6410 2.00000 42 -14.4885 2.00000 43 -14.3289 2.00000 44 -14.3120 2.00000 45 -13.7620 2.00000 46 -13.4762 2.00000 47 -13.3099 2.00000 48 -13.2787 2.00000 49 -13.0781 2.00000 50 -12.9852 2.00000 51 -12.8844 2.00000 52 -12.8766 2.00000 53 -12.6395 2.00000 54 -12.6136 2.00000 55 -11.6938 2.00000 56 -11.6113 2.00000 57 -11.5108 2.00000 58 -11.5093 2.00000 59 -11.4430 2.00000 60 -11.3228 2.00000 61 -11.1697 2.00000 62 -11.1560 2.00000 63 -10.9708 2.00000 64 -10.9073 2.00000 65 -10.8615 2.00000 66 -10.7858 2.00000 67 -10.7234 2.00000 68 -10.6675 2.00000 69 -10.6508 2.00000 70 -10.5350 2.00000 71 -10.1236 2.00000 72 -10.0948 2.00000 73 -9.9730 2.00000 74 -9.9612 2.00000 75 -9.8718 2.00000 76 -9.8140 2.00000 77 -9.7450 2.00000 78 -9.6551 2.00000 79 -9.6539 2.00000 80 -9.5663 2.00000 81 -9.5114 2.00000 82 -9.4262 2.00000 83 -9.3931 2.00000 84 -9.3838 2.00000 85 -9.0927 2.00000 86 -9.0762 2.00000 87 -8.6531 2.00000 88 -8.5695 2.00000 89 -8.5270 2.00000 90 -8.4965 2.00000 91 -8.3892 2.00000 92 -8.3562 2.00000 93 -8.1794 2.00000 94 -8.1688 2.00000 95 -8.1537 2.00000 96 -8.0783 2.00000 97 -8.0495 2.00000 98 -8.0312 2.00000 99 -7.9621 2.00000 100 -7.9257 2.00000 101 -7.8584 2.00000 102 -7.8392 2.00000 103 -7.7102 2.00000 104 -7.7063 2.00000 105 -7.6633 2.00000 106 -7.6191 2.00000 107 -7.5762 2.00000 108 -7.5730 2.00000 109 -7.5363 2.00000 110 -7.4769 2.00000 111 -7.4358 2.00000 112 -7.3923 2.00000 113 -7.3558 2.00000 114 -7.3039 2.00000 115 -7.1559 2.00000 116 -7.0507 2.00000 117 -6.9206 2.00000 118 -6.7764 2.00000 119 -6.7066 2.00000 120 -6.6862 2.00000 121 -6.6636 2.00000 122 -6.6560 2.00000 123 -6.5225 2.00000 124 -6.3828 2.00000 125 -6.2256 2.00000 126 -6.2231 2.00000 127 -6.1306 2.00000 128 -6.1043 2.00000 129 -5.9010 2.00000 130 -5.8779 2.00000 131 -5.8380 2.00000 132 -5.8325 2.00000 133 -5.5516 2.00000 134 -5.4287 2.00000 135 -5.2336 2.00000 136 -5.2272 2.00000 137 -4.9596 2.00000 138 -4.9178 2.00000 139 -4.8330 2.00000 140 -4.7766 2.00000 141 -4.5401 2.00000 142 -4.5047 2.00000 143 -4.4030 2.00000 144 -4.3871 2.00000 145 -4.2973 2.00000 146 -4.2617 2.00000 147 -3.9822 2.00000 148 -3.9550 2.00000 149 -3.8850 2.00000 150 -3.8539 2.00000 151 -3.8316 2.00000 152 -3.8099 2.00000 153 -3.4852 2.00000 154 -3.4656 2.00000 155 -2.5377 2.00000 156 -2.4770 2.00000 157 -2.2512 2.00000 158 -2.2094 2.00000 159 -2.0133 1.91263 160 -2.0021 1.83656 161 -1.2954 0.00000 162 -1.2853 0.00000 163 -0.2532 0.00000 164 -0.1275 0.00000 165 0.7637 0.00000 166 0.8459 0.00000 167 1.2050 0.00000 168 1.4633 0.00000 169 1.6729 0.00000 170 1.7476 0.00000 171 1.9289 0.00000 172 1.9612 0.00000 173 2.4633 0.00000 174 2.5447 0.00000 175 2.5924 0.00000 176 2.6079 0.00000 177 2.7490 0.00000 178 2.8014 0.00000 179 2.9296 0.00000 180 3.0055 0.00000 181 3.1066 0.00000 182 3.2525 0.00000 183 3.2933 0.00000 184 3.3709 0.00000 185 3.3714 0.00000 186 3.3854 0.00000 187 3.5754 0.00000 188 3.5939 0.00000 189 3.6665 0.00000 190 3.8201 0.00000 191 3.9092 0.00000 192 3.9167 0.00000 193 4.0030 0.00000 194 4.0898 0.00000 195 4.1898 0.00000 196 4.2223 0.00000 197 4.3050 0.00000 198 4.3605 0.00000 199 4.5345 0.00000 200 4.6041 0.00000 201 4.6847 0.00000 202 4.7303 0.00000 203 4.8391 0.00000 204 4.8408 0.00000 205 4.9336 0.00000 206 5.0270 0.00000 207 5.0502 0.00000 208 5.1527 0.00000 209 5.1589 0.00000 210 5.2075 0.00000 211 5.2535 0.00000 212 5.3233 0.00000 213 5.4572 0.00000 214 5.5226 0.00000 215 5.5434 0.00000 216 5.5996 0.00000 217 5.6160 0.00000 218 5.6525 0.00000 219 5.7028 0.00000 220 5.7521 0.00000 221 5.8162 0.00000 222 5.8788 0.00000 223 5.9266 0.00000 224 6.0086 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.001 0.002 -0.001 0.002 0.006 -0.003 9.681 30.951 0.003 0.010 -0.006 0.006 0.022 -0.012 0.001 0.003 6.921 0.001 -0.000 10.354 0.002 -0.001 0.002 0.010 0.001 6.922 0.001 0.002 10.355 0.001 -0.001 -0.006 -0.000 0.001 6.921 -0.001 0.001 10.353 0.002 0.006 10.354 0.002 -0.001 14.571 0.002 -0.002 0.006 0.022 0.002 10.355 0.001 0.002 14.573 0.003 -0.003 -0.012 -0.001 0.001 10.353 -0.002 0.003 14.569 -0.001 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.002 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.906 -0.043 -0.009 -0.045 0.022 0.001 0.005 -0.004 0.009 0.006 -0.008 -0.013 0.019 -0.043 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 -0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.008 -0.045 0.002 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.002 0.001 -0.001 0.019 -0.011 0.022 -0.002 0.005 -0.008 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.011 -0.021 0.000 0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.008 0.000 0.003 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.013 0.001 -0.001 0.019 -0.021 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.005 0.019 -0.001 -0.008 -0.011 0.000 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289648 Edisp (eV): -5.15990 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78175.13506 78165.21534-84706.87807 -155.36968 616.66721 23.41394 Hartree 82918.20513 83171.13412-77184.62115 -83.82073 298.91454 55.49391 E(xc) -1469.74287 -1471.09988 -1472.77760 -0.62146 1.59927 -0.27035 Local ************************157565.33481 227.85188 -837.64783 -94.83385 n-local -844.01804 -840.23451 -851.12034 -0.41543 3.32455 0.82520 augment 204.42038 214.07727 217.63775 0.66945 -5.14089 1.13020 Kinetic 6029.80515 6156.61708 6224.68130 11.38292 -76.07284 15.88463 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.62416 -6.67549 -5.75933 0.05833 0.11277 -0.02344 ------------------------------------------------------------------------------------- Total 3.53468 -0.66407 -0.76398 -0.26472 1.75678 1.62025 in kB 3.05114 -0.57323 -0.65947 -0.22851 1.51646 1.39860 external pressure = 0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.501E+01 -.454E+01 0.146E+03 -.434E+01 0.420E+01 -.147E+03 -.786E+00 0.292E+00 0.152E+01 -.100E-03 -.148E-03 0.345E-02 0.501E+01 -.454E+01 0.146E+03 -.434E+01 0.420E+01 -.147E+03 -.786E+00 0.292E+00 0.152E+01 -.183E-03 0.440E-03 0.354E-02 0.427E+01 -.148E+01 -.279E+03 -.463E+01 0.124E+01 0.278E+03 0.400E+00 0.104E+00 0.166E+01 0.893E-04 0.123E-03 0.538E-02 0.427E+01 -.148E+01 -.279E+03 -.463E+01 0.124E+01 0.278E+03 0.400E+00 0.104E+00 0.166E+01 0.885E-04 0.137E-03 0.539E-02 -.353E+01 -.179E+02 -.286E+03 0.332E+01 0.200E+02 0.281E+03 0.256E+00 -.163E+01 0.461E+01 -.532E-03 -.435E-03 0.215E-01 0.392E+01 0.108E+02 0.989E+03 -.554E+01 -.128E+02 -.995E+03 0.150E+01 0.202E+01 0.598E+01 0.382E-03 0.523E-03 0.105E-01 -.353E+01 -.179E+02 -.286E+03 0.332E+01 0.200E+02 0.281E+03 0.256E+00 -.163E+01 0.461E+01 -.516E-03 -.351E-03 0.216E-01 0.392E+01 0.108E+02 0.989E+03 -.554E+01 -.128E+02 -.995E+03 0.150E+01 0.202E+01 0.598E+01 0.257E-03 0.868E-03 0.671E-02 -.193E+03 0.106E+03 -.232E+03 0.229E+03 -.127E+03 0.227E+03 -.361E+02 0.209E+02 0.539E+01 -.728E-03 0.171E-03 0.224E-01 0.212E+03 -.167E+03 0.108E+04 -.243E+03 0.198E+03 -.109E+04 0.313E+02 -.306E+02 0.125E+02 -.517E-02 0.765E-03 0.291E-03 -.193E+03 0.106E+03 -.232E+03 0.229E+03 -.127E+03 0.227E+03 -.361E+02 0.209E+02 0.539E+01 -.713E-03 0.167E-03 0.223E-01 0.212E+03 -.167E+03 0.108E+04 -.243E+03 0.198E+03 -.109E+04 0.313E+02 -.306E+02 0.125E+02 -.749E-02 0.435E-02 0.770E-03 -.153E+02 -.912E+02 -.830E+03 0.163E+02 0.104E+03 0.864E+03 -.962E+00 -.124E+02 -.343E+02 -.202E-02 -.416E-02 0.214E-01 0.742E+01 0.214E+03 0.128E+04 -.898E+01 -.252E+03 -.131E+04 0.160E+01 0.374E+02 0.385E+02 -.125E-02 -.102E-01 -.939E-02 -.153E+02 -.912E+02 -.830E+03 0.163E+02 0.104E+03 0.864E+03 -.962E+00 -.124E+02 -.343E+02 -.201E-02 -.410E-02 0.214E-01 0.742E+01 0.214E+03 0.128E+04 -.898E+01 -.252E+03 -.131E+04 0.160E+01 0.374E+02 0.385E+02 -.117E-02 -.615E-02 -.786E-02 -.445E+01 -.190E+03 0.917E+02 0.486E+01 0.226E+03 -.126E+03 -.314E+00 -.360E+02 0.343E+02 -.360E-04 0.547E-02 0.230E-01 0.582E+02 0.123E+03 0.508E+03 -.647E+02 -.138E+03 -.478E+03 0.649E+01 0.152E+02 -.300E+02 -.860E-03 -.518E-02 0.193E-01 -.445E+01 -.190E+03 0.917E+02 0.486E+01 0.226E+03 -.126E+03 -.314E+00 -.360E+02 0.343E+02 0.370E-05 0.575E-02 0.231E-01 0.582E+02 0.123E+03 0.508E+03 -.647E+02 -.138E+03 -.478E+03 0.649E+01 0.152E+02 -.300E+02 -.336E-03 -.272E-02 0.154E-01 0.180E+03 0.126E+03 -.208E+03 -.212E+03 -.151E+03 0.199E+03 0.324E+02 0.255E+02 0.900E+01 0.251E-03 0.717E-03 0.215E-01 -.255E+03 -.878E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.368E+02 -.176E+02 0.636E+01 0.632E-02 0.199E-02 -.152E-03 0.180E+03 0.126E+03 -.208E+03 -.212E+03 -.151E+03 0.199E+03 0.324E+02 0.255E+02 0.900E+01 0.283E-03 0.705E-03 0.217E-01 -.255E+03 -.878E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.368E+02 -.176E+02 0.636E+01 0.360E-02 -.344E-04 -.114E-02 -.224E+02 -.251E+02 0.231E+03 0.717E+01 0.259E+02 -.267E+03 0.151E+02 -.524E+00 0.362E+02 0.130E-02 -.282E-02 0.129E-01 0.323E+02 0.359E+02 0.563E+03 -.271E+02 -.448E+02 -.535E+03 -.552E+01 0.905E+01 -.281E+02 0.384E-02 -.350E-02 0.128E-01 -.224E+02 -.251E+02 0.231E+03 0.717E+01 0.259E+02 -.267E+03 0.151E+02 -.524E+00 0.362E+02 0.147E-02 -.217E-02 0.127E-01 0.323E+02 0.359E+02 0.563E+03 -.271E+02 -.448E+02 -.535E+03 -.552E+01 0.905E+01 -.281E+02 0.237E-02 -.692E-03 0.134E-01 -.271E+02 0.458E+02 0.739E+02 0.641E+02 -.669E+02 -.709E+02 -.367E+02 0.213E+02 -.288E+01 -.281E-02 -.179E-02 0.112E-01 0.443E+02 -.652E+02 0.783E+03 -.717E+02 0.755E+02 -.775E+03 0.275E+02 -.102E+02 -.773E+01 0.181E-04 0.206E-02 0.463E-02 -.271E+02 0.458E+02 0.739E+02 0.641E+02 -.669E+02 -.709E+02 -.367E+02 0.213E+02 -.288E+01 -.267E-02 -.234E-02 0.112E-01 0.443E+02 -.652E+02 0.783E+03 -.717E+02 0.755E+02 -.775E+03 0.275E+02 -.102E+02 -.773E+01 -.124E-02 -.206E-02 0.479E-02 0.456E+02 -.140E+02 0.202E+03 -.674E+02 0.293E+02 -.174E+03 0.220E+02 -.153E+02 -.277E+02 -.309E-02 -.135E-02 0.110E-01 -.467E+02 -.725E+01 0.499E+03 0.313E+02 -.893E+01 -.475E+03 0.155E+02 0.162E+02 -.250E+02 -.165E-02 -.853E-03 0.102E-01 0.456E+02 -.140E+02 0.202E+03 -.674E+02 0.293E+02 -.174E+03 0.220E+02 -.153E+02 -.277E+02 -.303E-02 -.924E-03 0.126E-01 -.467E+02 -.725E+01 0.499E+03 0.313E+02 -.893E+01 -.475E+03 0.155E+02 0.162E+02 -.250E+02 -.266E-02 -.448E-03 0.850E-02 -.680E+00 -.549E+01 -.755E+03 -.129E+02 0.847E+01 0.783E+03 0.136E+02 -.303E+01 -.274E+02 0.528E-03 -.119E-02 0.179E-01 -.156E+02 0.400E+01 -.108E+04 0.255E+01 0.268E+02 0.110E+04 0.129E+02 -.308E+02 -.208E+02 0.359E-02 0.176E-02 0.202E-02 -.680E+00 -.550E+01 -.755E+03 -.129E+02 0.847E+01 0.783E+03 0.136E+02 -.303E+01 -.274E+02 0.531E-03 -.113E-02 0.179E-01 -.156E+02 0.400E+01 -.108E+04 0.255E+01 0.268E+02 0.110E+04 0.129E+02 -.308E+02 -.208E+02 0.359E-02 0.178E-02 0.204E-02 0.146E+02 -.722E+01 -.768E+03 0.391E+00 0.972E+01 0.795E+03 -.152E+02 -.251E+01 -.267E+02 0.350E-02 0.382E-04 0.212E-01 -.247E+02 0.609E+01 -.104E+04 0.599E+02 0.590E+01 0.104E+04 -.353E+02 -.121E+02 -.859E+00 -.202E-02 0.514E-02 0.174E-01 0.146E+02 -.722E+01 -.768E+03 0.391E+00 0.972E+01 0.795E+03 -.152E+02 -.251E+01 -.267E+02 0.351E-02 -.211E-04 0.212E-01 -.247E+02 0.609E+01 -.104E+04 0.599E+02 0.590E+01 0.104E+04 -.353E+02 -.121E+02 -.859E+00 -.202E-02 0.514E-02 0.174E-01 0.175E+02 -.549E+02 -.108E+04 -.174E+02 0.728E+02 0.104E+04 0.720E-01 -.178E+02 0.378E+02 -.163E-02 -.423E-04 0.130E-01 0.405E+01 0.108E+02 -.457E+03 -.273E+01 -.582E+01 0.486E+03 -.116E+01 -.502E+01 -.287E+02 -.195E-02 0.103E-02 0.214E-01 0.175E+02 -.549E+02 -.108E+04 -.174E+02 0.728E+02 0.104E+04 0.720E-01 -.178E+02 0.378E+02 -.163E-02 -.575E-04 0.130E-01 0.405E+01 0.108E+02 -.457E+03 -.273E+01 -.582E+01 0.486E+03 -.116E+01 -.502E+01 -.287E+02 -.194E-02 0.972E-03 0.213E-01 0.506E+01 -.446E+02 -.323E+02 -.674E+01 0.498E+02 0.382E+02 0.175E+01 -.534E+01 -.599E+01 -.121E-03 0.906E-04 0.283E-02 0.454E+01 0.217E+02 0.171E+03 -.261E+01 -.251E+02 -.176E+03 -.187E+01 0.343E+01 0.515E+01 -.358E-03 0.114E-03 0.165E-02 0.506E+01 -.446E+02 -.323E+02 -.674E+01 0.498E+02 0.382E+02 0.175E+01 -.534E+01 -.599E+01 -.109E-03 0.137E-03 0.278E-02 0.454E+01 0.217E+02 0.171E+03 -.261E+01 -.251E+02 -.176E+03 -.187E+01 0.343E+01 0.515E+01 -.899E-03 0.777E-03 0.203E-02 -.566E+02 0.321E+02 0.968E+01 0.632E+02 -.370E+02 -.709E+01 -.643E+01 0.485E+01 -.244E+01 0.189E-04 -.232E-03 0.231E-02 0.343E+02 -.209E+02 0.126E+03 -.388E+02 0.255E+02 -.127E+03 0.449E+01 -.479E+01 0.189E+01 -.224E-04 -.245E-03 0.189E-02 -.566E+02 0.321E+02 0.968E+01 0.632E+02 -.370E+02 -.709E+01 -.643E+01 0.485E+01 -.244E+01 0.465E-04 -.127E-03 0.229E-02 0.343E+02 -.209E+02 0.126E+03 -.388E+02 0.255E+02 -.127E+03 0.449E+01 -.479E+01 0.189E+01 -.182E-03 0.314E-03 0.163E-02 0.658E+02 0.283E+02 0.491E+02 -.734E+02 -.316E+02 -.518E+02 0.741E+01 0.321E+01 0.266E+01 0.220E-03 0.717E-04 0.226E-02 -.406E+02 -.257E+02 0.122E+03 0.472E+02 0.295E+02 -.121E+03 -.659E+01 -.381E+01 -.373E+00 -.474E-04 0.133E-03 0.108E-02 0.658E+02 0.283E+02 0.491E+02 -.734E+02 -.316E+02 -.518E+02 0.741E+01 0.321E+01 0.266E+01 0.242E-03 -.399E-04 0.226E-02 -.406E+02 -.257E+02 0.122E+03 0.472E+02 0.295E+02 -.121E+03 -.659E+01 -.381E+01 -.373E+00 -.378E-03 -.460E-03 0.138E-02 0.174E+02 -.580E+02 -.118E+02 -.189E+02 0.654E+02 0.145E+02 0.132E+01 -.757E+01 -.274E+01 -.588E-04 0.216E-03 0.260E-02 -.149E+02 0.258E+02 0.189E+03 0.159E+02 -.318E+02 -.193E+03 -.102E+01 0.593E+01 0.431E+01 0.275E-03 0.182E-02 0.685E-03 0.174E+02 -.580E+02 -.118E+02 -.189E+02 0.654E+02 0.145E+02 0.132E+01 -.757E+01 -.274E+01 -.416E-04 0.156E-03 0.265E-02 -.149E+02 0.258E+02 0.189E+03 0.159E+02 -.318E+02 -.193E+03 -.102E+01 0.593E+01 0.431E+01 -.505E-04 0.800E-03 0.620E-03 -.682E+02 -.424E+01 0.598E+02 0.757E+02 0.387E+01 -.613E+02 -.765E+01 0.339E+00 0.160E+01 0.775E-04 -.204E-03 0.191E-02 -.161E+01 -.311E+01 0.164E+03 -.137E+01 0.373E+01 -.169E+03 0.297E+01 -.556E+00 0.520E+01 0.112E-02 -.326E-03 0.227E-02 -.682E+02 -.424E+01 0.598E+02 0.757E+02 0.387E+01 -.613E+02 -.765E+01 0.339E+00 0.160E+01 0.128E-03 -.121E-03 0.219E-02 -.161E+01 -.311E+01 0.164E+03 -.137E+01 0.373E+01 -.169E+03 0.297E+01 -.556E+00 0.520E+01 0.662E-03 -.243E-03 0.171E-02 0.266E+02 0.364E+02 0.855E+02 -.289E+02 -.411E+02 -.897E+02 0.216E+01 0.460E+01 0.421E+01 0.266E-04 -.320E-04 0.196E-02 -.607E+02 -.408E+02 0.101E+03 0.674E+02 0.452E+02 -.102E+03 -.673E+01 -.436E+01 0.781E+00 -.552E-04 0.238E-04 0.163E-02 0.266E+02 0.364E+02 0.855E+02 -.289E+02 -.411E+02 -.897E+02 0.216E+01 0.460E+01 0.421E+01 0.709E-05 -.689E-04 0.240E-02 -.607E+02 -.408E+02 0.101E+03 0.674E+02 0.452E+02 -.102E+03 -.673E+01 -.436E+01 0.781E+00 -.566E-04 -.202E-04 0.143E-02 0.581E+01 -.155E+02 -.448E+02 -.707E+01 0.195E+02 0.393E+02 0.137E+01 -.386E+01 0.544E+01 -.218E-03 -.112E-04 0.327E-02 0.209E+02 0.794E+02 -.185E+03 -.229E+02 -.872E+02 0.185E+03 0.215E+01 0.789E+01 -.736E+00 0.529E-03 0.393E-03 0.149E-02 0.581E+01 -.155E+02 -.448E+02 -.707E+01 0.195E+02 0.393E+02 0.137E+01 -.386E+01 0.544E+01 -.217E-03 0.184E-06 0.327E-02 0.209E+02 0.794E+02 -.185E+03 -.229E+02 -.872E+02 0.185E+03 0.215E+01 0.789E+01 -.736E+00 0.529E-03 0.393E-03 0.149E-02 -.440E+02 0.172E+02 -.994E+02 0.493E+02 -.211E+02 0.978E+02 -.539E+01 0.408E+01 0.156E+01 -.110E-03 -.279E-03 0.325E-02 -.542E+02 0.282E+01 -.130E+03 0.605E+02 -.252E+01 0.125E+03 -.612E+01 -.371E+00 0.481E+01 -.860E-03 -.127E-03 0.272E-02 -.440E+02 0.172E+02 -.994E+02 0.493E+02 -.211E+02 0.978E+02 -.539E+01 0.408E+01 0.156E+01 -.109E-03 -.267E-03 0.325E-02 -.542E+02 0.282E+01 -.130E+03 0.605E+02 -.252E+01 0.125E+03 -.612E+01 -.371E+00 0.481E+01 -.860E-03 -.125E-03 0.272E-02 0.493E+02 0.168E+02 -.106E+03 -.554E+02 -.206E+02 0.105E+03 0.622E+01 0.382E+01 0.137E+01 0.266E-03 0.110E-03 0.330E-02 0.676E+02 -.174E+02 -.225E+03 -.746E+02 0.190E+02 0.230E+03 0.690E+01 -.159E+01 -.454E+01 0.519E-03 0.128E-03 0.129E-02 0.493E+02 0.168E+02 -.106E+03 -.554E+02 -.206E+02 0.105E+03 0.622E+01 0.382E+01 0.137E+01 0.266E-03 0.981E-04 0.330E-02 0.676E+02 -.174E+02 -.225E+03 -.746E+02 0.190E+02 0.230E+03 0.690E+01 -.159E+01 -.454E+01 0.519E-03 0.127E-03 0.129E-02 -.192E+01 -.203E+02 -.521E+02 0.297E+01 0.245E+02 0.471E+02 -.121E+01 -.425E+01 0.516E+01 0.194E-03 0.107E-03 0.363E-02 0.629E+01 0.444E+02 -.124E+03 -.791E+01 -.499E+02 0.120E+03 0.171E+01 0.557E+01 0.411E+01 -.763E-04 0.134E-03 0.260E-02 -.192E+01 -.203E+02 -.521E+02 0.297E+01 0.245E+02 0.471E+02 -.121E+01 -.425E+01 0.516E+01 0.195E-03 0.949E-04 0.364E-02 0.629E+01 0.444E+02 -.124E+03 -.791E+01 -.499E+02 0.120E+03 0.171E+01 0.557E+01 0.411E+01 -.759E-04 0.136E-03 0.259E-02 0.686E+02 -.482E+00 -.234E+03 -.752E+02 0.253E+00 0.240E+03 0.656E+01 0.237E+00 -.518E+01 0.844E-03 0.450E-04 -.955E-04 0.409E+02 0.237E+01 -.726E+01 -.475E+02 -.288E+01 0.237E+01 0.667E+01 0.407E+00 0.466E+01 0.445E-04 0.163E-03 0.349E-02 0.686E+02 -.482E+00 -.234E+03 -.752E+02 0.253E+00 0.240E+03 0.656E+01 0.237E+00 -.518E+01 0.844E-03 0.435E-04 -.954E-04 0.409E+02 0.237E+01 -.726E+01 -.475E+02 -.288E+01 0.237E+01 0.667E+01 0.407E+00 0.466E+01 0.478E-04 0.150E-03 0.346E-02 -.670E+02 0.194E+02 -.228E+03 0.738E+02 -.222E+02 0.232E+03 -.681E+01 0.268E+01 -.393E+01 -.935E-03 0.184E-03 0.245E-03 -.314E+02 0.156E+02 -.165E+02 0.375E+02 -.177E+02 0.126E+02 -.619E+01 0.203E+01 0.388E+01 0.198E-03 0.401E-04 0.341E-02 -.670E+02 0.194E+02 -.228E+03 0.738E+02 -.222E+02 0.232E+03 -.681E+01 0.268E+01 -.393E+01 -.934E-03 0.186E-03 0.245E-03 -.314E+02 0.156E+02 -.165E+02 0.375E+02 -.177E+02 0.126E+02 -.619E+01 0.203E+01 0.388E+01 0.198E-03 0.489E-04 0.343E-02 ----------------------------------------------------------------------------------------------- -.153E+02 0.695E+02 0.702E+02 -.703E-12 -.547E-12 -.180E-11 0.153E+02 -.695E+02 -.708E+02 -.147E-01 -.104E-01 0.687E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09405 -0.10462 15.11218 -0.092418 -0.046190 0.162825 3.51119 4.84567 15.11218 -0.092418 -0.046190 0.162825 6.77673 9.15246 21.17675 0.042031 -0.147691 0.106523 3.17150 4.20217 21.17675 0.042031 -0.147691 0.106523 3.15321 8.04907 18.83672 0.063590 0.475506 -0.331355 3.87539 1.73096 12.54293 -0.125327 0.015506 -0.095087 6.75845 3.09878 18.83672 0.063590 0.475506 -0.331355 0.27015 6.68125 12.54293 -0.125327 0.015506 -0.095087 0.80223 2.28670 18.77100 -0.007545 0.046289 -0.037961 6.43499 7.71760 12.39642 0.022241 -0.027183 -0.047677 4.40746 7.23700 18.77100 -0.007545 0.046289 -0.037961 2.82975 2.76731 12.39642 0.022241 -0.027183 -0.047677 3.07539 8.67066 20.24350 0.057298 -0.016852 0.036606 3.83160 0.70758 11.52740 0.031009 -0.085411 -0.055012 6.68063 3.72036 20.24350 0.057298 -0.016852 0.036606 0.22636 5.65788 11.52740 0.031009 -0.085411 -0.055012 3.14047 9.10414 17.83744 0.087694 -0.180103 0.260311 3.65792 1.06860 13.94282 -0.021103 -0.067855 0.033725 6.74571 4.15385 17.83744 0.087694 -0.180103 0.260311 0.05269 6.01890 13.94282 -0.021103 -0.067855 0.033725 1.99316 7.12054 18.70960 -0.181285 -0.066215 -0.072076 5.22633 2.40209 12.62706 0.072750 -0.046658 0.063793 5.59840 2.17025 18.70960 -0.181285 -0.066215 -0.072076 1.62110 7.35238 12.62706 0.072750 -0.046658 0.063793 1.35887 0.76101 16.36446 -0.107268 0.248762 -0.019853 5.38815 8.99331 14.34301 -0.218668 0.075774 0.001462 4.96410 5.71131 16.36446 -0.107268 0.248762 -0.019853 1.78291 4.04302 14.34301 -0.218668 0.075774 0.001462 2.25862 4.88016 16.94523 0.279964 0.225880 0.088056 4.82961 4.80163 13.65013 0.150021 0.049824 -0.112507 5.86385 -0.07013 16.94523 0.279964 0.225880 0.088056 1.22437 9.75192 13.65013 0.150021 0.049824 -0.112507 0.57367 7.85297 15.75358 0.199334 0.015129 -0.092889 6.65778 1.94734 14.71665 0.050695 0.005896 -0.059076 4.17890 2.90267 15.75358 0.199334 0.015129 -0.092889 3.05254 6.89763 14.71665 0.050695 0.005896 -0.059076 1.13345 0.51969 20.61409 0.012309 -0.075062 0.064657 1.17935 8.06860 22.15811 -0.156707 -0.071878 0.064931 4.73868 5.46999 20.61409 0.012309 -0.075062 0.064657 4.78459 3.11831 22.15811 -0.156707 -0.071878 0.064931 1.62826 5.35381 20.56599 -0.148452 -0.010205 0.116560 1.96338 2.67706 22.01635 -0.025809 -0.108532 -0.020248 5.23350 0.40352 20.56599 -0.148452 -0.010205 0.116560 5.56861 7.62735 22.01635 -0.025809 -0.108532 -0.020248 3.14210 5.24459 23.03896 0.133513 0.097884 -0.020525 3.26947 3.10615 19.53584 0.165612 -0.067041 -0.006396 6.74734 0.29430 23.03896 0.133513 0.097884 -0.020525 6.87471 8.05644 19.53584 0.165612 -0.067041 -0.006396 1.16219 1.38253 17.09270 0.040278 -0.097150 -0.057569 5.68898 8.46066 13.52296 0.069508 0.037990 -0.101421 4.76742 6.33282 17.09270 0.040278 -0.097150 -0.057569 2.08374 3.51036 13.52296 0.069508 0.037990 -0.101421 2.10014 0.20908 16.66810 0.075987 -0.110397 0.126164 4.72928 9.70798 14.04917 0.052919 -0.156465 0.087624 5.70538 5.15937 16.66810 0.075987 -0.110397 0.126164 1.12404 4.75768 14.04917 0.052919 -0.156465 0.087624 1.40037 4.53612 16.64750 -0.195488 -0.060532 -0.100827 5.69441 5.28592 13.69702 0.069480 0.057221 0.069865 5.00560 9.48641 16.64750 -0.195488 -0.060532 -0.100827 2.08917 0.33563 13.69702 0.069480 0.057221 0.069865 2.07861 5.78809 17.26966 -0.091493 -0.113333 -0.044218 4.98235 3.99480 13.08109 -0.036236 -0.004158 -0.006862 5.68385 0.83779 17.26966 -0.091493 -0.113333 -0.044218 1.37712 8.94510 13.08109 -0.036236 -0.004158 -0.006862 1.54100 7.81094 15.54645 -0.085682 -0.010440 0.099856 6.14770 2.05777 13.81909 -0.031891 0.049930 0.089835 5.14624 2.86065 15.54645 -0.085682 -0.010440 0.099856 2.54247 7.00807 13.81909 -0.031891 0.049930 0.089835 0.25769 7.14497 15.08801 -0.181509 -0.037134 0.061849 0.26763 2.48069 14.61021 -0.044976 -0.018347 -0.027444 3.86292 2.19468 15.08801 -0.181509 -0.037134 0.061849 3.87287 7.43099 14.61021 -0.044976 -0.018347 -0.027444 0.93809 1.09193 19.80090 0.080144 0.102169 -0.116348 0.93654 7.12320 22.23564 0.087620 0.137780 -0.175018 4.54332 6.04223 19.80090 0.080144 0.102169 -0.116348 4.54177 2.17291 22.23564 0.087620 0.137780 -0.175018 1.91506 9.82412 20.37526 -0.054581 0.141727 -0.052848 1.95464 8.09575 21.54169 0.188780 -0.069694 -0.172063 5.52029 4.87382 20.37526 -0.054581 0.141727 -0.052848 5.55988 3.14545 21.54169 0.188780 -0.069694 -0.172063 0.79396 4.84281 20.36375 0.128547 0.001577 0.054865 1.16199 2.85575 22.53329 -0.106918 0.084455 0.078855 4.39919 -0.10748 20.36375 0.128547 0.001577 0.054865 4.76723 7.80604 22.53329 -0.106918 0.084455 0.078855 1.79992 5.98462 19.79132 -0.148666 -0.055024 0.135646 1.70117 1.89238 21.44000 0.114399 0.035253 0.099743 5.40515 1.03432 19.79132 -0.148666 -0.055024 0.135646 5.30640 6.84268 21.44000 0.114399 0.035253 0.099743 2.39136 5.20205 23.65613 -0.044252 -0.003191 0.106125 2.47233 3.05382 18.96613 -0.034421 -0.083036 -0.212141 5.99660 0.25176 23.65613 -0.044252 -0.003191 0.106125 6.07756 8.00411 18.96613 -0.034421 -0.083036 -0.212141 0.32108 -0.02518 23.52650 -0.015024 -0.055967 0.090533 0.47299 7.79071 19.02170 -0.120002 -0.012808 -0.062985 3.92632 4.92512 23.52650 -0.015024 -0.055967 0.090533 4.07822 2.84041 19.02170 -0.120002 -0.012808 -0.062985 ----------------------------------------------------------------------------------- total drift: 0.000892 0.001809 -0.001115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0217908935 eV energy without entropy= -504.0007711489 energy(sigma->0) = -504.01128102 d Force = 0.1101433E-01[-0.289E-03, 0.223E-01] d Energy = 0.1100910E-01 0.523E-05 d Force =-0.1745708E+02[-0.174E+02,-0.175E+02] d Ewald =-0.1745695E+02-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7539975E-03 (-0.2221620E+01) number of electron 319.9999948 magnetization augmentation part 24.2998062 magnetization free energy = -0.498861142733E+03 energy without entropy= -0.498840388060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4106662E-01 (-0.4460155E-01) number of electron 319.9999948 magnetization augmentation part 24.2914436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.498902209355E+03 energy without entropy= -0.498880860418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2707090E-03 (-0.8151568E-03) number of electron 319.9999948 magnetization augmentation part 24.3246597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 0.7610 0.6678 free energy = -0.498901938645E+03 energy without entropy= -0.498885381242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5221470E-03 (-0.6518215E-03) number of electron 319.9999948 magnetization augmentation part 24.2819427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 1.7068 1.1582 0.2568 free energy = -0.498901416498E+03 energy without entropy= -0.498880449045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3209498E-02 (-0.3232620E-02) number of electron 319.9999948 magnetization augmentation part 24.2837047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8643 1.8975 1.1284 0.2332 0.1983 free energy = -0.498904625996E+03 energy without entropy= -0.498886038844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4856569E-02 (-0.2357773E-02) number of electron 319.9999948 magnetization augmentation part 24.2865049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 2.3296 1.0415 1.0415 0.2819 0.1501 free energy = -0.498899769427E+03 energy without entropy= -0.498878620049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9578219E-03 (-0.1788915E-03) number of electron 319.9999948 magnetization augmentation part 24.2977129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 2.4952 1.2217 1.2217 0.8322 0.2855 0.1497 free energy = -0.498898811605E+03 energy without entropy= -0.498877817439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2923265E-04 (-0.2602893E-04) number of electron 319.9999948 magnetization augmentation part 24.2991476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 2.5245 1.1811 1.1811 0.8941 0.8941 0.2843 0.1496 free energy = -0.498898840838E+03 energy without entropy= -0.498878014358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2789277E-04 (-0.4264866E-05) number of electron 319.9999948 magnetization augmentation part 24.2969046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.4766 1.3084 1.3084 1.1566 1.1566 0.9159 0.2844 0.1496 free energy = -0.498898812945E+03 energy without entropy= -0.498877788985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5847560E-05 (-0.1725206E-05) number of electron 319.9999948 magnetization augmentation part 24.2969046 magnetization free energy = -0.498898818793E+03 energy without entropy= -0.498877847457E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4771 2 -41.4771 3 -44.3923 4 -44.3923 5 -99.8548 6 -96.0993 7 -99.8548 8 -96.0993 9 -79.5936 10 -75.8246 11 -79.5936 12 -75.8243 13 -79.7777 14 -75.4637 15 -79.7777 16 -75.4642 17 -79.1815 18 -76.2046 19 -79.1816 20 -76.2045 21 -79.6096 22 -76.0656 23 -79.6096 24 -76.0659 25 -78.4626 26 -76.9981 27 -78.4626 28 -76.9981 29 -78.6475 30 -76.5993 31 -78.6475 32 -76.5993 33 -77.3029 34 -77.5197 35 -77.3030 36 -77.5196 37 -80.5113 38 -80.9257 39 -80.5113 40 -80.9257 41 -80.1371 42 -80.8506 43 -80.1371 44 -80.8506 45 -81.7628 46 -79.8353 47 -81.7628 48 -79.8353 49 -42.3793 50 -39.7212 51 -42.3793 52 -39.7212 53 -42.2305 54 -39.9606 55 -42.2305 56 -39.9606 57 -42.4024 58 -39.9469 59 -42.4024 60 -39.9469 61 -42.4168 62 -39.7757 63 -42.4168 64 -39.7757 65 -41.0918 66 -39.9510 67 -41.0919 68 -39.9510 69 -40.1357 70 -41.2226 71 -40.1358 72 -41.2225 73 -43.4090 74 -44.7326 75 -43.4090 76 -44.7327 77 -43.6871 78 -44.1061 79 -43.6871 80 -44.1061 81 -43.5147 82 -44.9355 83 -43.5147 84 -44.9355 85 -43.1144 86 -43.7778 87 -43.1144 88 -43.7778 89 -45.5944 90 -43.2800 91 -45.5944 92 -43.2800 93 -45.4185 94 -43.0828 95 -45.4185 96 -43.0828 E-fermi : -1.9540 XC(G=0): -4.3461 alpha+bet : -3.1374 Fermi energy: -1.9540217970 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2615 2.00000 2 -28.2442 2.00000 3 -26.4382 2.00000 4 -26.4287 2.00000 5 -25.6802 2.00000 6 -25.6056 2.00000 7 -25.5865 2.00000 8 -25.4782 2.00000 9 -25.1052 2.00000 10 -25.0353 2.00000 11 -24.8133 2.00000 12 -24.7770 2.00000 13 -24.5591 2.00000 14 -24.5411 2.00000 15 -24.4966 2.00000 16 -24.4713 2.00000 17 -24.1147 2.00000 18 -24.0980 2.00000 19 -24.0685 2.00000 20 -24.0341 2.00000 21 -23.9502 2.00000 22 -23.8418 2.00000 23 -23.3882 2.00000 24 -23.3643 2.00000 25 -23.1849 2.00000 26 -23.1755 2.00000 27 -22.1866 2.00000 28 -22.1659 2.00000 29 -21.8801 2.00000 30 -21.8706 2.00000 31 -21.5628 2.00000 32 -21.4679 2.00000 33 -21.2932 2.00000 34 -21.2067 2.00000 35 -20.4417 2.00000 36 -20.4211 2.00000 37 -20.4023 2.00000 38 -20.3611 2.00000 39 -20.2125 2.00000 40 -20.1142 2.00000 41 -14.6843 2.00000 42 -14.3131 2.00000 43 -14.2914 2.00000 44 -14.2453 2.00000 45 -13.7608 2.00000 46 -13.5025 2.00000 47 -13.3478 2.00000 48 -13.2155 2.00000 49 -13.1398 2.00000 50 -12.9855 2.00000 51 -12.9477 2.00000 52 -12.7011 2.00000 53 -12.5535 2.00000 54 -12.4771 2.00000 55 -11.8251 2.00000 56 -11.6707 2.00000 57 -11.6497 2.00000 58 -11.4512 2.00000 59 -11.3776 2.00000 60 -11.3747 2.00000 61 -11.2832 2.00000 62 -11.2393 2.00000 63 -11.1046 2.00000 64 -10.9787 2.00000 65 -10.8724 2.00000 66 -10.8491 2.00000 67 -10.6114 2.00000 68 -10.6083 2.00000 69 -10.5428 2.00000 70 -10.4127 2.00000 71 -10.1226 2.00000 72 -10.1158 2.00000 73 -10.0029 2.00000 74 -9.9964 2.00000 75 -9.8773 2.00000 76 -9.8558 2.00000 77 -9.8112 2.00000 78 -9.7691 2.00000 79 -9.6057 2.00000 80 -9.5291 2.00000 81 -9.4806 2.00000 82 -9.4389 2.00000 83 -9.3745 2.00000 84 -9.3507 2.00000 85 -9.2357 2.00000 86 -8.6967 2.00000 87 -8.6856 2.00000 88 -8.5876 2.00000 89 -8.5542 2.00000 90 -8.4578 2.00000 91 -8.4331 2.00000 92 -8.2995 2.00000 93 -8.1969 2.00000 94 -8.1700 2.00000 95 -8.1527 2.00000 96 -8.1394 2.00000 97 -8.1239 2.00000 98 -7.9696 2.00000 99 -7.8875 2.00000 100 -7.8504 2.00000 101 -7.7966 2.00000 102 -7.7843 2.00000 103 -7.7831 2.00000 104 -7.6828 2.00000 105 -7.6716 2.00000 106 -7.6148 2.00000 107 -7.6051 2.00000 108 -7.5877 2.00000 109 -7.5501 2.00000 110 -7.4954 2.00000 111 -7.4071 2.00000 112 -7.3186 2.00000 113 -7.3073 2.00000 114 -7.2935 2.00000 115 -7.0905 2.00000 116 -6.9404 2.00000 117 -6.8285 2.00000 118 -6.8249 2.00000 119 -6.7249 2.00000 120 -6.7113 2.00000 121 -6.7043 2.00000 122 -6.5919 2.00000 123 -6.5847 2.00000 124 -6.4682 2.00000 125 -6.3279 2.00000 126 -6.0846 2.00000 127 -6.0513 2.00000 128 -5.9668 2.00000 129 -5.8969 2.00000 130 -5.8805 2.00000 131 -5.8510 2.00000 132 -5.8119 2.00000 133 -5.4974 2.00000 134 -5.4299 2.00000 135 -5.2686 2.00000 136 -5.2491 2.00000 137 -4.9384 2.00000 138 -4.9005 2.00000 139 -4.8387 2.00000 140 -4.6753 2.00000 141 -4.6177 2.00000 142 -4.4389 2.00000 143 -4.4124 2.00000 144 -4.4047 2.00000 145 -4.2547 2.00000 146 -4.2310 2.00000 147 -3.9971 2.00000 148 -3.9453 2.00000 149 -3.8958 2.00000 150 -3.8696 2.00000 151 -3.7954 2.00000 152 -3.7692 2.00000 153 -3.4814 2.00000 154 -3.4394 2.00000 155 -2.5467 2.00000 156 -2.4572 2.00000 157 -2.2752 2.00000 158 -2.1972 2.00000 159 -2.0218 1.94480 160 -1.9872 1.65187 161 -1.9854 1.62548 162 -0.8734 0.00000 163 -0.0797 0.00000 164 0.0214 0.00000 165 0.6400 0.00000 166 0.9682 0.00000 167 1.2198 0.00000 168 1.4543 0.00000 169 1.5567 0.00000 170 1.6900 0.00000 171 1.9298 0.00000 172 2.0637 0.00000 173 2.2461 0.00000 174 2.4033 0.00000 175 2.4889 0.00000 176 2.6385 0.00000 177 2.7050 0.00000 178 2.8253 0.00000 179 2.9861 0.00000 180 3.0063 0.00000 181 3.0525 0.00000 182 3.1394 0.00000 183 3.1427 0.00000 184 3.2657 0.00000 185 3.3627 0.00000 186 3.4354 0.00000 187 3.5963 0.00000 188 3.6252 0.00000 189 3.7636 0.00000 190 3.8262 0.00000 191 3.8344 0.00000 192 4.0115 0.00000 193 4.0437 0.00000 194 4.0556 0.00000 195 4.1778 0.00000 196 4.1934 0.00000 197 4.2590 0.00000 198 4.2665 0.00000 199 4.4355 0.00000 200 4.4982 0.00000 201 4.5800 0.00000 202 4.7702 0.00000 203 4.8115 0.00000 204 4.8450 0.00000 205 4.8508 0.00000 206 4.9245 0.00000 207 5.1298 0.00000 208 5.1426 0.00000 209 5.3306 0.00000 210 5.3517 0.00000 211 5.3629 0.00000 212 5.4058 0.00000 213 5.4707 0.00000 214 5.5379 0.00000 215 5.6339 0.00000 216 5.6556 0.00000 217 5.6827 0.00000 218 5.7191 0.00000 219 5.7589 0.00000 220 5.7926 0.00000 221 5.8140 0.00000 222 5.8467 0.00000 223 5.9255 0.00000 224 5.9274 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2551 2.00000 2 -28.2465 2.00000 3 -26.4357 2.00000 4 -26.4309 2.00000 5 -25.6708 2.00000 6 -25.6426 2.00000 7 -25.5413 2.00000 8 -25.4964 2.00000 9 -25.0879 2.00000 10 -25.0525 2.00000 11 -24.8327 2.00000 12 -24.8097 2.00000 13 -24.5540 2.00000 14 -24.5450 2.00000 15 -24.5101 2.00000 16 -24.5078 2.00000 17 -24.1343 2.00000 18 -24.1277 2.00000 19 -24.0125 2.00000 20 -23.9970 2.00000 21 -23.8885 2.00000 22 -23.8266 2.00000 23 -23.3881 2.00000 24 -23.3762 2.00000 25 -23.1791 2.00000 26 -23.1739 2.00000 27 -22.1812 2.00000 28 -22.1704 2.00000 29 -21.8935 2.00000 30 -21.8876 2.00000 31 -21.5258 2.00000 32 -21.4759 2.00000 33 -21.2690 2.00000 34 -21.2293 2.00000 35 -20.4273 2.00000 36 -20.4190 2.00000 37 -20.4097 2.00000 38 -20.3868 2.00000 39 -20.1803 2.00000 40 -20.1319 2.00000 41 -14.6566 2.00000 42 -14.4704 2.00000 43 -14.3080 2.00000 44 -14.2973 2.00000 45 -13.7027 2.00000 46 -13.5891 2.00000 47 -13.3273 2.00000 48 -13.2603 2.00000 49 -13.0999 2.00000 50 -12.9874 2.00000 51 -12.8570 2.00000 52 -12.7828 2.00000 53 -12.6559 2.00000 54 -12.4286 2.00000 55 -11.7805 2.00000 56 -11.7707 2.00000 57 -11.4803 2.00000 58 -11.4471 2.00000 59 -11.3516 2.00000 60 -11.3017 2.00000 61 -11.1828 2.00000 62 -11.1253 2.00000 63 -11.0094 2.00000 64 -10.9145 2.00000 65 -10.8384 2.00000 66 -10.7823 2.00000 67 -10.7251 2.00000 68 -10.6771 2.00000 69 -10.5788 2.00000 70 -10.4961 2.00000 71 -10.1402 2.00000 72 -10.1327 2.00000 73 -9.9680 2.00000 74 -9.9560 2.00000 75 -9.8991 2.00000 76 -9.7751 2.00000 77 -9.7266 2.00000 78 -9.7026 2.00000 79 -9.6735 2.00000 80 -9.6156 2.00000 81 -9.4662 2.00000 82 -9.4325 2.00000 83 -9.3818 2.00000 84 -9.3666 2.00000 85 -9.1673 2.00000 86 -8.8698 2.00000 87 -8.6433 2.00000 88 -8.5830 2.00000 89 -8.5525 2.00000 90 -8.4903 2.00000 91 -8.4200 2.00000 92 -8.3065 2.00000 93 -8.2268 2.00000 94 -8.1664 2.00000 95 -8.1000 2.00000 96 -8.0950 2.00000 97 -8.0584 2.00000 98 -8.0185 2.00000 99 -7.9327 2.00000 100 -7.8887 2.00000 101 -7.8707 2.00000 102 -7.8525 2.00000 103 -7.7629 2.00000 104 -7.7435 2.00000 105 -7.7243 2.00000 106 -7.6427 2.00000 107 -7.5695 2.00000 108 -7.5301 2.00000 109 -7.5077 2.00000 110 -7.4640 2.00000 111 -7.4620 2.00000 112 -7.3791 2.00000 113 -7.3139 2.00000 114 -7.3059 2.00000 115 -7.0192 2.00000 116 -6.9653 2.00000 117 -6.8727 2.00000 118 -6.8393 2.00000 119 -6.7070 2.00000 120 -6.6774 2.00000 121 -6.6735 2.00000 122 -6.6168 2.00000 123 -6.4809 2.00000 124 -6.4479 2.00000 125 -6.2562 2.00000 126 -6.1295 2.00000 127 -6.0858 2.00000 128 -6.0795 2.00000 129 -5.8945 2.00000 130 -5.8935 2.00000 131 -5.8849 2.00000 132 -5.8682 2.00000 133 -5.5177 2.00000 134 -5.4703 2.00000 135 -5.2534 2.00000 136 -5.2301 2.00000 137 -4.9567 2.00000 138 -4.9242 2.00000 139 -4.8331 2.00000 140 -4.7766 2.00000 141 -4.5385 2.00000 142 -4.4550 2.00000 143 -4.3894 2.00000 144 -4.3685 2.00000 145 -4.2757 2.00000 146 -4.2712 2.00000 147 -3.9796 2.00000 148 -3.9631 2.00000 149 -3.8740 2.00000 150 -3.8686 2.00000 151 -3.8022 2.00000 152 -3.7902 2.00000 153 -3.4635 2.00000 154 -3.4407 2.00000 155 -2.5175 2.00000 156 -2.4735 2.00000 157 -2.2514 2.00000 158 -2.2134 2.00000 159 -2.0194 1.93548 160 -2.0021 1.82571 161 -1.6329 0.00000 162 -0.8804 0.00000 163 -0.1843 0.00000 164 0.2769 0.00000 165 0.2849 0.00000 166 0.6533 0.00000 167 0.9808 0.00000 168 1.3628 0.00000 169 1.4172 0.00000 170 1.9688 0.00000 171 2.0923 0.00000 172 2.2683 0.00000 173 2.3841 0.00000 174 2.6066 0.00000 175 2.6355 0.00000 176 2.6623 0.00000 177 2.7874 0.00000 178 2.8175 0.00000 179 3.0270 0.00000 180 3.0558 0.00000 181 3.0798 0.00000 182 3.2369 0.00000 183 3.2430 0.00000 184 3.3626 0.00000 185 3.3633 0.00000 186 3.4786 0.00000 187 3.4931 0.00000 188 3.6265 0.00000 189 3.6705 0.00000 190 3.7541 0.00000 191 3.8832 0.00000 192 3.9005 0.00000 193 4.0483 0.00000 194 4.0560 0.00000 195 4.2088 0.00000 196 4.2557 0.00000 197 4.3231 0.00000 198 4.4018 0.00000 199 4.4311 0.00000 200 4.5508 0.00000 201 4.5719 0.00000 202 4.6134 0.00000 203 4.7173 0.00000 204 4.7641 0.00000 205 4.8687 0.00000 206 4.9750 0.00000 207 5.0130 0.00000 208 5.1294 0.00000 209 5.2003 0.00000 210 5.2613 0.00000 211 5.3671 0.00000 212 5.3830 0.00000 213 5.4134 0.00000 214 5.5022 0.00000 215 5.5404 0.00000 216 5.6146 0.00000 217 5.7064 0.00000 218 5.7354 0.00000 219 5.8065 0.00000 220 5.8176 0.00000 221 5.9306 0.00000 222 5.9336 0.00000 223 5.9746 0.00000 224 6.0699 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2529 2.00000 2 -28.2529 2.00000 3 -26.4334 2.00000 4 -26.4334 2.00000 5 -25.6593 2.00000 6 -25.6593 2.00000 7 -25.5172 2.00000 8 -25.5172 2.00000 9 -25.0657 2.00000 10 -25.0657 2.00000 11 -24.7998 2.00000 12 -24.7998 2.00000 13 -24.5502 2.00000 14 -24.5501 2.00000 15 -24.4859 2.00000 16 -24.4859 2.00000 17 -24.1144 2.00000 18 -24.1144 2.00000 19 -24.0483 2.00000 20 -24.0483 2.00000 21 -23.8863 2.00000 22 -23.8863 2.00000 23 -23.3772 2.00000 24 -23.3772 2.00000 25 -23.1807 2.00000 26 -23.1807 2.00000 27 -22.1771 2.00000 28 -22.1770 2.00000 29 -21.8753 2.00000 30 -21.8753 2.00000 31 -21.5137 2.00000 32 -21.5137 2.00000 33 -21.2542 2.00000 34 -21.2542 2.00000 35 -20.4289 2.00000 36 -20.4287 2.00000 37 -20.3818 2.00000 38 -20.3816 2.00000 39 -20.1626 2.00000 40 -20.1626 2.00000 41 -14.5194 2.00000 42 -14.5194 2.00000 43 -14.3025 2.00000 44 -14.3025 2.00000 45 -13.5669 2.00000 46 -13.5669 2.00000 47 -13.2778 2.00000 48 -13.2778 2.00000 49 -12.9635 2.00000 50 -12.9635 2.00000 51 -12.8854 2.00000 52 -12.8854 2.00000 53 -12.6417 2.00000 54 -12.6417 2.00000 55 -11.6293 2.00000 56 -11.6293 2.00000 57 -11.5200 2.00000 58 -11.5200 2.00000 59 -11.4364 2.00000 60 -11.4364 2.00000 61 -11.2852 2.00000 62 -11.2852 2.00000 63 -10.9466 2.00000 64 -10.9466 2.00000 65 -10.7915 2.00000 66 -10.7915 2.00000 67 -10.7132 2.00000 68 -10.7132 2.00000 69 -10.6283 2.00000 70 -10.6283 2.00000 71 -10.1035 2.00000 72 -10.1035 2.00000 73 -10.0190 2.00000 74 -10.0190 2.00000 75 -9.8306 2.00000 76 -9.8306 2.00000 77 -9.6153 2.00000 78 -9.6153 2.00000 79 -9.5722 2.00000 80 -9.5722 2.00000 81 -9.4982 2.00000 82 -9.4982 2.00000 83 -9.4395 2.00000 84 -9.4395 2.00000 85 -9.0389 2.00000 86 -9.0389 2.00000 87 -8.6026 2.00000 88 -8.6026 2.00000 89 -8.4822 2.00000 90 -8.4822 2.00000 91 -8.2995 2.00000 92 -8.2994 2.00000 93 -8.2494 2.00000 94 -8.2494 2.00000 95 -8.0992 2.00000 96 -8.0992 2.00000 97 -8.0265 2.00000 98 -8.0265 2.00000 99 -7.8909 2.00000 100 -7.8909 2.00000 101 -7.8166 2.00000 102 -7.8166 2.00000 103 -7.6997 2.00000 104 -7.6997 2.00000 105 -7.6187 2.00000 106 -7.6187 2.00000 107 -7.5885 2.00000 108 -7.5884 2.00000 109 -7.5348 2.00000 110 -7.5348 2.00000 111 -7.3754 2.00000 112 -7.3753 2.00000 113 -7.3242 2.00000 114 -7.3242 2.00000 115 -7.0828 2.00000 116 -7.0828 2.00000 117 -6.8305 2.00000 118 -6.8304 2.00000 119 -6.6860 2.00000 120 -6.6860 2.00000 121 -6.6740 2.00000 122 -6.6740 2.00000 123 -6.4969 2.00000 124 -6.4969 2.00000 125 -6.1759 2.00000 126 -6.1759 2.00000 127 -6.0209 2.00000 128 -6.0209 2.00000 129 -5.8852 2.00000 130 -5.8852 2.00000 131 -5.8357 2.00000 132 -5.8357 2.00000 133 -5.4559 2.00000 134 -5.4559 2.00000 135 -5.2664 2.00000 136 -5.2664 2.00000 137 -4.9212 2.00000 138 -4.9212 2.00000 139 -4.7315 2.00000 140 -4.7315 2.00000 141 -4.5249 2.00000 142 -4.5248 2.00000 143 -4.4161 2.00000 144 -4.4161 2.00000 145 -4.2703 2.00000 146 -4.2703 2.00000 147 -3.9683 2.00000 148 -3.9682 2.00000 149 -3.8621 2.00000 150 -3.8619 2.00000 151 -3.8058 2.00000 152 -3.8057 2.00000 153 -3.4563 2.00000 154 -3.4563 2.00000 155 -2.4973 2.00000 156 -2.4972 2.00000 157 -2.2351 2.00000 158 -2.2350 2.00000 159 -2.0083 1.87538 160 -2.0081 1.87370 161 -1.5924 0.00000 162 -1.5924 0.00000 163 0.4040 0.00000 164 0.4040 0.00000 165 0.7432 0.00000 166 0.7432 0.00000 167 1.2798 0.00000 168 1.2798 0.00000 169 1.4283 0.00000 170 1.4283 0.00000 171 1.7574 0.00000 172 1.7574 0.00000 173 2.4263 0.00000 174 2.4263 0.00000 175 2.5979 0.00000 176 2.5979 0.00000 177 2.8108 0.00000 178 2.8108 0.00000 179 2.9942 0.00000 180 2.9942 0.00000 181 3.1601 0.00000 182 3.1601 0.00000 183 3.2500 0.00000 184 3.2500 0.00000 185 3.4604 0.00000 186 3.4605 0.00000 187 3.5834 0.00000 188 3.5834 0.00000 189 3.7983 0.00000 190 3.7983 0.00000 191 3.9241 0.00000 192 3.9241 0.00000 193 4.1208 0.00000 194 4.1208 0.00000 195 4.2754 0.00000 196 4.2754 0.00000 197 4.3732 0.00000 198 4.3732 0.00000 199 4.5067 0.00000 200 4.5067 0.00000 201 4.6346 0.00000 202 4.6347 0.00000 203 4.7301 0.00000 204 4.7301 0.00000 205 4.8692 0.00000 206 4.8693 0.00000 207 5.0923 0.00000 208 5.0923 0.00000 209 5.1447 0.00000 210 5.1447 0.00000 211 5.3124 0.00000 212 5.3125 0.00000 213 5.3573 0.00000 214 5.3573 0.00000 215 5.5550 0.00000 216 5.5550 0.00000 217 5.6598 0.00000 218 5.6598 0.00000 219 5.7233 0.00000 220 5.7234 0.00000 221 5.8729 0.00000 222 5.8729 0.00000 223 5.9935 0.00000 224 5.9935 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2518 2.00000 2 -28.2498 2.00000 3 -26.4334 2.00000 4 -26.4332 2.00000 5 -25.6864 2.00000 6 -25.6148 2.00000 7 -25.5597 2.00000 8 -25.4936 2.00000 9 -25.0960 2.00000 10 -25.0305 2.00000 11 -24.8742 2.00000 12 -24.7588 2.00000 13 -24.5497 2.00000 14 -24.5493 2.00000 15 -24.5432 2.00000 16 -24.5003 2.00000 17 -24.1345 2.00000 18 -24.1292 2.00000 19 -24.0199 2.00000 20 -23.9833 2.00000 21 -23.8759 2.00000 22 -23.8380 2.00000 23 -23.3843 2.00000 24 -23.3797 2.00000 25 -23.1820 2.00000 26 -23.1715 2.00000 27 -22.1779 2.00000 28 -22.1745 2.00000 29 -21.8962 2.00000 30 -21.8871 2.00000 31 -21.5182 2.00000 32 -21.4710 2.00000 33 -21.2850 2.00000 34 -21.2227 2.00000 35 -20.4253 2.00000 36 -20.4241 2.00000 37 -20.4037 2.00000 38 -20.3939 2.00000 39 -20.1638 2.00000 40 -20.1443 2.00000 41 -14.6504 2.00000 42 -14.4850 2.00000 43 -14.3118 2.00000 44 -14.2949 2.00000 45 -13.7705 2.00000 46 -13.4542 2.00000 47 -13.3072 2.00000 48 -13.2790 2.00000 49 -13.0559 2.00000 50 -12.9775 2.00000 51 -12.8841 2.00000 52 -12.8537 2.00000 53 -12.6114 2.00000 54 -12.5955 2.00000 55 -11.6848 2.00000 56 -11.5984 2.00000 57 -11.5117 2.00000 58 -11.4976 2.00000 59 -11.4328 2.00000 60 -11.3051 2.00000 61 -11.1576 2.00000 62 -11.1521 2.00000 63 -10.9667 2.00000 64 -10.9048 2.00000 65 -10.8504 2.00000 66 -10.7791 2.00000 67 -10.7177 2.00000 68 -10.6582 2.00000 69 -10.6463 2.00000 70 -10.5287 2.00000 71 -10.1291 2.00000 72 -10.0980 2.00000 73 -9.9752 2.00000 74 -9.9718 2.00000 75 -9.8664 2.00000 76 -9.8068 2.00000 77 -9.7372 2.00000 78 -9.6584 2.00000 79 -9.6535 2.00000 80 -9.5552 2.00000 81 -9.5118 2.00000 82 -9.4373 2.00000 83 -9.3911 2.00000 84 -9.3761 2.00000 85 -9.0962 2.00000 86 -9.0761 2.00000 87 -8.6509 2.00000 88 -8.5687 2.00000 89 -8.5221 2.00000 90 -8.4908 2.00000 91 -8.3731 2.00000 92 -8.3462 2.00000 93 -8.1698 2.00000 94 -8.1615 2.00000 95 -8.1493 2.00000 96 -8.0680 2.00000 97 -8.0454 2.00000 98 -8.0190 2.00000 99 -7.9609 2.00000 100 -7.9091 2.00000 101 -7.8501 2.00000 102 -7.8294 2.00000 103 -7.7068 2.00000 104 -7.7043 2.00000 105 -7.6614 2.00000 106 -7.6127 2.00000 107 -7.5658 2.00000 108 -7.5631 2.00000 109 -7.5275 2.00000 110 -7.4682 2.00000 111 -7.4287 2.00000 112 -7.3899 2.00000 113 -7.3508 2.00000 114 -7.2991 2.00000 115 -7.1416 2.00000 116 -7.0406 2.00000 117 -6.9140 2.00000 118 -6.7728 2.00000 119 -6.6893 2.00000 120 -6.6732 2.00000 121 -6.6571 2.00000 122 -6.6387 2.00000 123 -6.5007 2.00000 124 -6.3582 2.00000 125 -6.2125 2.00000 126 -6.2087 2.00000 127 -6.1069 2.00000 128 -6.0785 2.00000 129 -5.9245 2.00000 130 -5.8998 2.00000 131 -5.8567 2.00000 132 -5.8553 2.00000 133 -5.5501 2.00000 134 -5.4266 2.00000 135 -5.2371 2.00000 136 -5.2324 2.00000 137 -4.9577 2.00000 138 -4.9164 2.00000 139 -4.8268 2.00000 140 -4.7631 2.00000 141 -4.5279 2.00000 142 -4.4943 2.00000 143 -4.3945 2.00000 144 -4.3756 2.00000 145 -4.2829 2.00000 146 -4.2502 2.00000 147 -3.9797 2.00000 148 -3.9546 2.00000 149 -3.8864 2.00000 150 -3.8568 2.00000 151 -3.8163 2.00000 152 -3.7978 2.00000 153 -3.4580 2.00000 154 -3.4378 2.00000 155 -2.5312 2.00000 156 -2.4703 2.00000 157 -2.2497 2.00000 158 -2.2072 2.00000 159 -2.0143 1.91177 160 -2.0039 1.84142 161 -1.2996 0.00000 162 -1.2916 0.00000 163 -0.2542 0.00000 164 -0.1252 0.00000 165 0.7675 0.00000 166 0.8571 0.00000 167 1.1965 0.00000 168 1.4727 0.00000 169 1.6694 0.00000 170 1.7388 0.00000 171 1.9236 0.00000 172 1.9664 0.00000 173 2.4575 0.00000 174 2.5378 0.00000 175 2.5908 0.00000 176 2.6119 0.00000 177 2.7443 0.00000 178 2.8000 0.00000 179 2.9247 0.00000 180 3.0063 0.00000 181 3.1045 0.00000 182 3.2497 0.00000 183 3.2781 0.00000 184 3.3346 0.00000 185 3.3482 0.00000 186 3.3813 0.00000 187 3.5750 0.00000 188 3.5982 0.00000 189 3.6620 0.00000 190 3.8104 0.00000 191 3.9016 0.00000 192 3.9122 0.00000 193 4.0014 0.00000 194 4.0931 0.00000 195 4.1931 0.00000 196 4.2248 0.00000 197 4.3107 0.00000 198 4.3683 0.00000 199 4.5314 0.00000 200 4.6066 0.00000 201 4.6942 0.00000 202 4.7276 0.00000 203 4.8312 0.00000 204 4.8319 0.00000 205 4.9348 0.00000 206 5.0278 0.00000 207 5.0451 0.00000 208 5.1484 0.00000 209 5.1643 0.00000 210 5.2042 0.00000 211 5.2559 0.00000 212 5.3377 0.00000 213 5.4674 0.00000 214 5.5189 0.00000 215 5.5526 0.00000 216 5.5869 0.00000 217 5.6189 0.00000 218 5.6540 0.00000 219 5.6994 0.00000 220 5.7596 0.00000 221 5.8196 0.00000 222 5.8831 0.00000 223 5.9241 0.00000 224 6.0116 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.001 0.002 -0.001 0.002 0.006 -0.003 9.681 30.949 0.003 0.010 -0.006 0.006 0.022 -0.011 0.001 0.003 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.010 0.001 6.922 0.001 0.001 10.355 0.002 -0.001 -0.006 -0.000 0.001 6.921 -0.001 0.002 10.353 0.002 0.006 10.354 0.001 -0.001 14.570 0.002 -0.001 0.006 0.022 0.001 10.355 0.002 0.002 14.572 0.003 -0.003 -0.011 -0.001 0.002 10.353 -0.001 0.003 14.568 -0.001 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.004 0.001 0.002 0.007 0.002 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.002 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.002 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.904 -0.043 -0.009 -0.042 0.019 0.001 0.005 -0.003 0.009 0.006 -0.009 -0.012 0.018 -0.043 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.008 -0.042 0.001 0.002 0.100 -0.007 -0.000 -0.011 0.001 -0.002 0.001 -0.000 0.018 -0.011 0.019 -0.001 0.005 -0.007 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.010 -0.020 -0.000 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.009 0.000 0.003 -0.000 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.012 0.001 -0.001 0.018 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.005 0.018 -0.001 -0.008 -0.011 -0.000 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289700 Edisp (eV): -5.16229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78185.37710 78184.82499-84724.98911 -158.88038 611.55316 19.20998 Hartree 82935.76889 83186.96331-77203.65915 -81.12785 297.86026 50.04179 E(xc) -1469.73803 -1471.06838 -1472.73855 -0.63511 1.58248 -0.27461 Local ************************157602.86936 226.56478 -832.50838 -84.18154 n-local -844.08111 -840.02557 -851.31193 -0.50002 3.11849 0.92157 augment 204.46326 213.99157 217.64626 0.77847 -5.07871 1.06591 Kinetic 6030.68709 6155.15534 6224.92813 13.09030 -74.98445 14.81273 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63108 -6.66549 -5.73826 0.06418 0.10045 -0.03022 ------------------------------------------------------------------------------------- Total 2.48690 -0.32565 -0.25460 -0.64563 1.64331 1.56561 in kB 2.14670 -0.28110 -0.21977 -0.55731 1.41851 1.35144 external pressure = 0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.444E+01 -.467E+01 0.146E+03 -.380E+01 0.432E+01 -.148E+03 -.696E+00 0.308E+00 0.144E+01 -.126E-03 0.121E-02 0.823E-02 0.443E+01 -.467E+01 0.146E+03 -.380E+01 0.432E+01 -.148E+03 -.696E+00 0.308E+00 0.144E+01 0.107E-03 -.299E-03 0.798E-02 0.488E+01 -.203E+01 -.279E+03 -.520E+01 0.172E+01 0.278E+03 0.328E+00 0.218E+00 0.159E+01 -.776E-04 0.202E-03 0.698E-02 0.488E+01 -.203E+01 -.279E+03 -.520E+01 0.172E+01 0.278E+03 0.328E+00 0.218E+00 0.159E+01 -.760E-04 0.176E-03 0.697E-02 -.307E+01 -.145E+02 -.283E+03 0.294E+01 0.167E+02 0.279E+03 0.143E+00 -.223E+01 0.472E+01 -.429E-03 0.124E-02 0.227E-01 0.350E+01 0.102E+02 0.989E+03 -.513E+01 -.123E+02 -.995E+03 0.150E+01 0.197E+01 0.612E+01 0.748E-03 -.944E-03 0.992E-02 -.307E+01 -.145E+02 -.283E+03 0.294E+01 0.167E+02 0.279E+03 0.143E+00 -.223E+01 0.472E+01 -.462E-03 0.106E-02 0.224E-01 0.350E+01 0.102E+02 0.989E+03 -.513E+01 -.123E+02 -.995E+03 0.150E+01 0.197E+01 0.612E+01 0.120E-02 -.118E-02 0.196E-01 -.191E+03 0.106E+03 -.231E+03 0.227E+03 -.127E+03 0.226E+03 -.358E+02 0.210E+02 0.523E+01 -.537E-03 0.154E-03 0.224E-01 0.213E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.316E+02 -.305E+02 0.122E+02 -.948E-02 0.112E-01 0.282E-02 -.191E+03 0.106E+03 -.231E+03 0.227E+03 -.127E+03 0.226E+03 -.358E+02 0.210E+02 0.523E+01 -.585E-03 0.169E-03 0.227E-01 0.213E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.316E+02 -.305E+02 0.122E+02 -.306E-02 0.583E-03 0.261E-02 -.171E+02 -.900E+02 -.832E+03 0.183E+02 0.102E+03 0.866E+03 -.114E+01 -.122E+02 -.343E+02 -.742E-03 -.129E-02 0.244E-01 0.748E+01 0.215E+03 0.127E+04 -.911E+01 -.253E+03 -.131E+04 0.167E+01 0.377E+02 0.383E+02 -.480E-03 -.426E-02 -.114E-01 -.171E+02 -.900E+02 -.832E+03 0.183E+02 0.102E+03 0.866E+03 -.114E+01 -.122E+02 -.343E+02 -.752E-03 -.140E-02 0.243E-01 0.748E+01 0.215E+03 0.127E+04 -.911E+01 -.253E+03 -.131E+04 0.167E+01 0.377E+02 0.383E+02 -.711E-03 -.147E-01 -.176E-01 -.475E+01 -.192E+03 0.883E+02 0.532E+01 0.229E+03 -.122E+03 -.493E+00 -.368E+02 0.340E+02 0.587E-04 0.162E-02 0.249E-01 0.578E+02 0.122E+03 0.508E+03 -.643E+02 -.137E+03 -.478E+03 0.644E+01 0.150E+02 -.298E+02 -.411E-03 -.193E-02 0.246E-01 -.475E+01 -.192E+03 0.883E+02 0.532E+01 0.229E+03 -.122E+03 -.493E+00 -.368E+02 0.340E+02 -.356E-04 0.977E-03 0.248E-01 0.578E+02 0.122E+03 0.508E+03 -.643E+02 -.137E+03 -.478E+03 0.644E+01 0.150E+02 -.298E+02 -.183E-02 -.837E-02 0.355E-01 0.177E+03 0.125E+03 -.206E+03 -.209E+03 -.150E+03 0.197E+03 0.321E+02 0.254E+02 0.896E+01 -.787E-03 -.225E-03 0.228E-01 -.255E+03 -.879E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.370E+02 -.176E+02 0.624E+01 0.445E-02 0.632E-03 0.523E-02 0.177E+03 0.125E+03 -.206E+03 -.209E+03 -.150E+03 0.197E+03 0.321E+02 0.254E+02 0.896E+01 -.870E-03 -.223E-03 0.224E-01 -.255E+03 -.879E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.370E+02 -.176E+02 0.624E+01 0.125E-01 0.672E-02 0.714E-02 -.231E+02 -.249E+02 0.232E+03 0.861E+01 0.256E+02 -.268E+03 0.145E+02 -.667E+00 0.366E+02 -.582E-03 0.107E-02 0.237E-01 0.322E+02 0.360E+02 0.562E+03 -.270E+02 -.447E+02 -.534E+03 -.545E+01 0.881E+01 -.280E+02 -.379E-02 0.421E-02 0.267E-01 -.231E+02 -.249E+02 0.232E+03 0.861E+01 0.256E+02 -.268E+03 0.145E+02 -.667E+00 0.366E+02 -.109E-02 -.433E-03 0.245E-01 0.322E+02 0.360E+02 0.562E+03 -.270E+02 -.447E+02 -.534E+03 -.545E+01 0.881E+01 -.280E+02 0.180E-03 -.305E-02 0.252E-01 -.267E+02 0.460E+02 0.748E+02 0.635E+02 -.672E+02 -.721E+02 -.367E+02 0.212E+02 -.276E+01 0.748E-03 0.676E-03 0.222E-01 0.446E+02 -.649E+02 0.783E+03 -.717E+02 0.751E+02 -.775E+03 0.273E+02 -.101E+02 -.795E+01 -.176E-02 -.252E-02 0.171E-01 -.267E+02 0.460E+02 0.748E+02 0.635E+02 -.672E+02 -.721E+02 -.367E+02 0.212E+02 -.276E+01 0.381E-03 0.195E-02 0.221E-01 0.446E+02 -.649E+02 0.783E+03 -.717E+02 0.751E+02 -.775E+03 0.273E+02 -.101E+02 -.795E+01 0.181E-02 0.826E-02 0.167E-01 0.456E+02 -.148E+02 0.202E+03 -.679E+02 0.303E+02 -.175E+03 0.223E+02 -.154E+02 -.273E+02 0.854E-03 0.866E-03 0.286E-01 -.478E+02 -.700E+01 0.499E+03 0.326E+02 -.939E+01 -.474E+03 0.153E+02 0.164E+02 -.250E+02 0.519E-04 0.403E-03 0.223E-01 0.456E+02 -.148E+02 0.202E+03 -.679E+02 0.303E+02 -.175E+03 0.223E+02 -.154E+02 -.273E+02 0.629E-03 -.426E-03 0.241E-01 -.478E+02 -.700E+01 0.499E+03 0.326E+02 -.939E+01 -.474E+03 0.153E+02 0.164E+02 -.250E+02 0.267E-02 -.506E-03 0.267E-01 0.381E+00 -.700E+01 -.755E+03 -.148E+02 0.101E+02 0.783E+03 0.143E+02 -.306E+01 -.274E+02 0.110E-02 -.846E-03 0.226E-01 -.146E+02 0.438E+01 -.108E+04 0.201E+01 0.264E+02 0.110E+04 0.126E+02 -.308E+02 -.200E+02 0.168E-02 -.149E-02 0.162E-01 0.381E+00 -.700E+01 -.755E+03 -.148E+02 0.101E+02 0.783E+03 0.143E+02 -.306E+01 -.274E+02 0.108E-02 -.945E-03 0.226E-01 -.146E+02 0.438E+01 -.108E+04 0.201E+01 0.264E+02 0.110E+04 0.126E+02 -.308E+02 -.200E+02 0.167E-02 -.152E-02 0.161E-01 0.140E+02 -.670E+01 -.768E+03 0.140E+01 0.908E+01 0.795E+03 -.155E+02 -.233E+01 -.267E+02 -.440E-03 0.362E-03 0.247E-01 -.245E+02 0.626E+01 -.104E+04 0.595E+02 0.573E+01 0.104E+04 -.351E+02 -.121E+02 -.768E+00 -.239E-02 0.205E-02 0.220E-01 0.140E+02 -.670E+01 -.768E+03 0.140E+01 0.908E+01 0.795E+03 -.155E+02 -.233E+01 -.267E+02 -.461E-03 0.468E-03 0.246E-01 -.245E+02 0.626E+01 -.104E+04 0.595E+02 0.573E+01 0.104E+04 -.351E+02 -.121E+02 -.768E+00 -.240E-02 0.206E-02 0.220E-01 0.171E+02 -.549E+02 -.108E+04 -.168E+02 0.730E+02 0.104E+04 -.151E+00 -.181E+02 0.378E+02 -.230E-02 -.756E-03 0.194E-01 0.566E+01 0.105E+02 -.456E+03 -.472E+01 -.558E+01 0.485E+03 -.949E+00 -.495E+01 -.288E+02 0.101E-02 -.428E-03 0.225E-01 0.171E+02 -.549E+02 -.108E+04 -.168E+02 0.730E+02 0.104E+04 -.151E+00 -.181E+02 0.378E+02 -.229E-02 -.731E-03 0.194E-01 0.566E+01 0.105E+02 -.456E+03 -.472E+01 -.558E+01 0.485E+03 -.949E+00 -.495E+01 -.288E+02 0.100E-02 -.312E-03 0.228E-01 0.561E+01 -.447E+02 -.322E+02 -.736E+01 0.500E+02 0.382E+02 0.180E+01 -.535E+01 -.601E+01 -.150E-04 -.129E-03 0.352E-02 0.441E+01 0.217E+02 0.171E+03 -.249E+01 -.251E+02 -.176E+03 -.187E+01 0.342E+01 0.515E+01 -.203E-02 0.172E-02 0.445E-02 0.561E+01 -.447E+02 -.322E+02 -.736E+01 0.500E+02 0.382E+02 0.180E+01 -.535E+01 -.601E+01 -.554E-04 -.228E-03 0.365E-02 0.441E+01 0.217E+02 0.171E+03 -.249E+01 -.251E+02 -.176E+03 -.187E+01 0.342E+01 0.515E+01 -.522E-03 -.954E-04 0.340E-02 -.557E+02 0.323E+02 0.887E+01 0.619E+02 -.371E+02 -.630E+01 -.629E+01 0.482E+01 -.250E+01 -.870E-04 0.110E-03 0.388E-02 0.341E+02 -.202E+02 0.125E+03 -.384E+02 0.247E+02 -.127E+03 0.443E+01 -.470E+01 0.187E+01 -.344E-03 0.491E-03 0.360E-02 -.557E+02 0.323E+02 0.887E+01 0.619E+02 -.371E+02 -.630E+01 -.629E+01 0.482E+01 -.250E+01 -.167E-03 -.135E-03 0.396E-02 0.341E+02 -.202E+02 0.125E+03 -.384E+02 0.247E+02 -.127E+03 0.443E+01 -.470E+01 0.187E+01 0.147E-03 -.101E-02 0.433E-02 0.654E+02 0.283E+02 0.493E+02 -.727E+02 -.315E+02 -.519E+02 0.726E+01 0.317E+01 0.265E+01 -.824E-05 -.886E-04 0.390E-02 -.398E+02 -.256E+02 0.121E+03 0.463E+02 0.294E+02 -.121E+03 -.650E+01 -.379E+01 -.414E+00 -.634E-03 -.872E-03 0.373E-02 0.654E+02 0.283E+02 0.493E+02 -.727E+02 -.315E+02 -.519E+02 0.726E+01 0.317E+01 0.265E+01 -.748E-04 0.179E-03 0.388E-02 -.398E+02 -.256E+02 0.121E+03 0.463E+02 0.294E+02 -.121E+03 -.650E+01 -.379E+01 -.414E+00 0.368E-03 0.705E-03 0.294E-02 0.179E+02 -.581E+02 -.123E+02 -.194E+02 0.656E+02 0.151E+02 0.139E+01 -.759E+01 -.281E+01 0.482E-04 -.598E-04 0.373E-02 -.144E+02 0.258E+02 0.190E+03 0.154E+02 -.318E+02 -.194E+03 -.992E+00 0.594E+01 0.438E+01 -.116E-03 0.178E-03 0.177E-02 0.179E+02 -.581E+02 -.123E+02 -.194E+02 0.656E+02 0.151E+02 0.139E+01 -.759E+01 -.281E+01 0.872E-06 0.706E-04 0.361E-02 -.144E+02 0.258E+02 0.190E+03 0.154E+02 -.318E+02 -.194E+03 -.992E+00 0.594E+01 0.438E+01 0.772E-03 0.291E-02 0.189E-02 -.689E+02 -.408E+01 0.588E+02 0.768E+02 0.368E+01 -.603E+02 -.779E+01 0.362E+00 0.154E+01 0.436E-03 0.120E-03 0.482E-02 -.993E+00 -.346E+01 0.163E+03 -.211E+01 0.411E+01 -.169E+03 0.306E+01 -.585E+00 0.527E+01 0.631E-03 -.168E-03 0.337E-02 -.689E+02 -.408E+01 0.588E+02 0.768E+02 0.368E+01 -.603E+02 -.779E+01 0.362E+00 0.154E+01 0.244E-03 -.112E-03 0.407E-02 -.995E+00 -.346E+01 0.163E+03 -.211E+01 0.411E+01 -.169E+03 0.306E+01 -.585E+00 0.527E+01 0.195E-02 -.358E-03 0.487E-02 0.266E+02 0.364E+02 0.857E+02 -.290E+02 -.412E+02 -.900E+02 0.218E+01 0.463E+01 0.424E+01 -.440E-04 -.289E-03 0.522E-02 -.608E+02 -.409E+02 0.101E+03 0.675E+02 0.453E+02 -.102E+03 -.675E+01 -.438E+01 0.787E+00 0.781E-04 -.283E-04 0.363E-02 0.266E+02 0.364E+02 0.857E+02 -.290E+02 -.412E+02 -.900E+02 0.218E+01 0.463E+01 0.424E+01 0.664E-06 -.256E-03 0.398E-02 -.608E+02 -.409E+02 0.101E+03 0.675E+02 0.453E+02 -.102E+03 -.675E+01 -.438E+01 0.787E+00 0.119E-03 0.144E-03 0.413E-02 0.549E+01 -.159E+02 -.445E+02 -.677E+01 0.200E+02 0.388E+02 0.135E+01 -.391E+01 0.549E+01 -.350E-04 0.798E-04 0.355E-02 0.203E+02 0.796E+02 -.186E+03 -.223E+02 -.875E+02 0.186E+03 0.207E+01 0.795E+01 -.823E+00 0.307E-03 -.193E-03 0.283E-02 0.549E+01 -.159E+02 -.445E+02 -.677E+01 0.200E+02 0.388E+02 0.135E+01 -.391E+01 0.549E+01 -.390E-04 0.589E-04 0.357E-02 0.203E+02 0.796E+02 -.186E+03 -.223E+02 -.875E+02 0.186E+03 0.207E+01 0.795E+01 -.823E+00 0.306E-03 -.192E-03 0.282E-02 -.453E+02 0.176E+02 -.100E+03 0.511E+02 -.218E+02 0.983E+02 -.559E+01 0.421E+01 0.156E+01 0.189E-03 -.257E-03 0.369E-02 -.526E+02 0.342E+01 -.130E+03 0.587E+02 -.313E+01 0.125E+03 -.597E+01 -.342E+00 0.469E+01 0.139E-03 -.104E-03 0.318E-02 -.453E+02 0.176E+02 -.100E+03 0.511E+02 -.218E+02 0.983E+02 -.559E+01 0.421E+01 0.156E+01 0.185E-03 -.278E-03 0.370E-02 -.526E+02 0.342E+01 -.130E+03 0.587E+02 -.313E+01 0.125E+03 -.597E+01 -.342E+00 0.469E+01 0.136E-03 -.110E-03 0.317E-02 0.499E+02 0.170E+02 -.106E+03 -.562E+02 -.209E+02 0.104E+03 0.631E+01 0.385E+01 0.141E+01 -.418E-04 0.408E-05 0.381E-02 0.674E+02 -.175E+02 -.226E+03 -.744E+02 0.191E+02 0.230E+03 0.687E+01 -.161E+01 -.454E+01 0.203E-03 0.142E-03 0.240E-02 0.499E+02 0.170E+02 -.106E+03 -.562E+02 -.209E+02 0.104E+03 0.631E+01 0.385E+01 0.141E+01 -.448E-04 0.254E-04 0.381E-02 0.674E+02 -.175E+02 -.226E+03 -.744E+02 0.191E+02 0.230E+03 0.687E+01 -.161E+01 -.454E+01 0.202E-03 0.144E-03 0.241E-02 -.199E+01 -.204E+02 -.524E+02 0.304E+01 0.246E+02 0.474E+02 -.119E+01 -.426E+01 0.513E+01 -.352E-04 0.147E-03 0.379E-02 0.632E+01 0.445E+02 -.125E+03 -.794E+01 -.501E+02 0.121E+03 0.170E+01 0.558E+01 0.411E+01 -.107E-03 0.663E-04 0.348E-02 -.199E+01 -.204E+02 -.524E+02 0.304E+01 0.246E+02 0.474E+02 -.119E+01 -.426E+01 0.513E+01 -.409E-04 0.169E-03 0.376E-02 0.632E+01 0.445E+02 -.125E+03 -.794E+01 -.501E+02 0.121E+03 0.170E+01 0.558E+01 0.411E+01 -.109E-03 0.632E-04 0.349E-02 0.685E+02 -.101E+01 -.234E+03 -.750E+02 0.841E+00 0.239E+03 0.652E+01 0.182E+00 -.511E+01 0.691E-03 -.166E-04 0.706E-03 0.405E+02 0.197E+01 -.657E+01 -.470E+02 -.243E+01 0.176E+01 0.658E+01 0.371E+00 0.466E+01 -.104E-03 0.308E-04 0.352E-02 0.685E+02 -.101E+01 -.234E+03 -.750E+02 0.841E+00 0.239E+03 0.652E+01 0.182E+00 -.511E+01 0.690E-03 -.146E-04 0.706E-03 0.405E+02 0.197E+01 -.657E+01 -.470E+02 -.243E+01 0.176E+01 0.658E+01 0.371E+00 0.466E+01 -.114E-03 0.579E-04 0.357E-02 -.666E+02 0.206E+02 -.228E+03 0.733E+02 -.234E+02 0.232E+03 -.675E+01 0.277E+01 -.392E+01 -.920E-03 0.193E-03 0.114E-02 -.315E+02 0.157E+02 -.163E+02 0.376E+02 -.178E+02 0.123E+02 -.623E+01 0.205E+01 0.390E+01 0.264E-03 -.487E-04 0.368E-02 -.666E+02 0.206E+02 -.228E+03 0.733E+02 -.234E+02 0.232E+03 -.675E+01 0.277E+01 -.392E+01 -.920E-03 0.191E-03 0.114E-02 -.315E+02 0.157E+02 -.163E+02 0.376E+02 -.178E+02 0.123E+02 -.623E+01 0.205E+01 0.390E+01 0.260E-03 -.685E-04 0.362E-02 ----------------------------------------------------------------------------------------------- -.131E+02 0.721E+02 0.690E+02 -.497E-13 -.171E-12 0.352E-11 0.131E+02 -.721E+02 -.700E+02 -.324E-02 0.246E-02 0.104E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09536 -0.10416 15.11276 -0.042575 -0.044258 0.099309 3.50988 4.84614 15.11276 -0.042575 -0.044258 0.099309 6.77989 9.14608 21.18388 0.017485 -0.106989 0.037911 3.17466 4.19578 21.18388 0.017485 -0.106989 0.037911 3.15227 8.05399 18.83932 0.026859 -0.029589 -0.025331 3.87588 1.72819 12.54078 -0.132348 -0.072880 0.088594 6.75750 3.10369 18.83932 0.026859 -0.029589 -0.025331 0.27065 6.67848 12.54078 -0.132348 -0.072880 0.088594 0.80271 2.28633 18.77370 -0.146057 0.164277 -0.097012 6.43253 7.71012 12.39867 -0.002449 0.030071 -0.078256 4.40794 7.23662 18.77370 -0.146057 0.164277 -0.097012 2.82729 2.75982 12.39867 -0.002449 0.030071 -0.078256 3.07434 8.66234 20.25215 0.067817 -0.007629 0.017972 3.83045 0.70047 11.53141 0.032069 -0.112734 -0.122986 6.67958 3.71205 20.25215 0.067817 -0.007629 0.017972 0.22522 5.65077 11.53141 0.032069 -0.112734 -0.122986 3.14196 9.11652 17.85593 0.064663 -0.024884 0.039400 3.65948 1.06546 13.94602 -0.001612 -0.038365 -0.038374 6.74719 4.16622 17.85593 0.064663 -0.024884 0.039400 0.05425 6.01576 13.94602 -0.001612 -0.038365 -0.038374 1.98832 7.11954 18.70937 0.031767 0.122173 -0.093286 5.22601 2.39766 12.62458 0.063695 -0.025954 0.029225 5.59355 2.16925 18.70937 0.031767 0.122173 -0.093286 1.62077 7.34796 12.62458 0.063695 -0.025954 0.029225 1.35912 0.76292 16.36264 0.036775 0.106813 0.002348 5.38851 8.99152 14.34618 -0.274968 0.110645 -0.063832 4.96435 5.71322 16.36264 0.036775 0.106813 0.002348 1.78328 4.04123 14.34618 -0.274968 0.110645 -0.063832 2.25977 4.88318 16.93858 0.053639 0.054564 0.007328 4.83358 4.79877 13.64549 0.144646 0.146392 -0.031549 5.86501 -0.06712 16.93858 0.053639 0.054564 0.007328 1.22834 9.74906 13.64549 0.144646 0.146392 -0.031549 0.57331 7.85334 15.75105 0.053775 0.074534 0.011418 6.65491 1.94784 14.71331 0.084639 -0.025622 0.061909 4.17854 2.90304 15.75105 0.053775 0.074534 0.011418 3.04968 6.89814 14.71331 0.084639 -0.025622 0.061909 1.13575 0.51883 20.61494 -0.146735 0.044078 0.189891 1.17876 8.07119 22.13167 0.007493 -0.056960 0.020253 4.74099 5.46912 20.61494 -0.146735 0.044078 0.189891 4.78399 3.12090 22.13167 0.007493 -0.056960 0.020253 1.63155 5.35122 20.56938 -0.076381 0.057240 0.115452 1.96198 2.67977 22.02006 -0.052489 -0.114148 0.009497 5.23678 0.40092 20.56938 -0.076381 0.057240 0.115452 5.56721 7.63006 22.02006 -0.052489 -0.114148 0.009497 3.14574 5.24779 23.04320 0.072343 0.063011 0.065904 3.26960 3.10525 19.53683 -0.008074 -0.048116 -0.049209 6.75098 0.29749 23.04320 0.072343 0.063011 0.065904 6.87483 8.05555 19.53683 -0.008074 -0.048116 -0.049209 1.15754 1.38263 17.08960 0.023682 -0.053272 -0.011611 5.68924 8.45822 13.52593 0.056688 0.048794 -0.075375 4.76278 6.33293 17.08960 0.023682 -0.053272 -0.011611 2.08400 3.50793 13.52593 0.056688 0.048794 -0.075375 2.09604 0.20542 16.67799 -0.048759 -0.012123 0.057659 4.72537 9.70665 14.05076 0.108870 -0.196849 0.114945 5.70127 5.15571 16.67799 -0.048759 -0.012123 0.057659 1.12013 4.75635 14.05076 0.108870 -0.196849 0.114945 1.39887 4.53600 16.63589 0.027819 0.016485 -0.037353 5.69848 5.28768 13.69769 0.005208 -0.017034 0.047385 5.00411 9.48630 16.63589 0.027819 0.016485 -0.037353 2.09325 0.33738 13.69769 0.005208 -0.017034 0.047385 2.07307 5.78595 17.26787 -0.090660 -0.018852 -0.007433 4.98155 3.99708 13.07032 -0.001712 -0.009858 -0.003206 5.67831 0.83566 17.26787 -0.090660 -0.018852 -0.007433 1.37631 8.94738 13.07032 -0.001712 -0.009858 -0.003206 1.53860 7.80917 15.55531 0.064644 -0.014200 0.044826 6.14091 2.06077 13.82307 -0.055346 0.048917 -0.002344 5.14383 2.85887 15.55531 0.064644 -0.014200 0.044826 2.53567 7.01107 13.82307 -0.055346 0.048917 -0.002344 0.25877 7.14616 15.08672 -0.194209 -0.088357 0.015076 0.26323 2.48197 14.60633 -0.017859 -0.002718 -0.038452 3.86400 2.19586 15.08672 -0.194209 -0.088357 0.015076 3.86847 7.43227 14.60633 -0.017859 -0.002718 -0.038452 0.94624 1.09172 19.80363 0.042459 0.139970 -0.174485 0.94589 7.12576 22.21945 0.059694 0.071815 -0.165841 4.55147 6.04201 19.80363 0.042459 0.139970 -0.174485 4.55112 2.17547 22.21945 0.059694 0.071815 -0.165841 1.91430 9.82886 20.38511 0.114134 0.018750 -0.120741 1.95757 8.09694 21.51028 0.068222 -0.051804 -0.071871 5.51953 4.87857 20.38511 0.114134 0.018750 -0.120741 5.56281 3.14665 21.51028 0.068222 -0.051804 -0.071871 0.79831 4.84507 20.36549 0.059217 -0.051599 0.053084 1.16148 2.86041 22.53905 -0.077901 0.066884 0.046818 4.40354 -0.10523 20.36549 0.059217 -0.051599 0.053084 4.76672 7.81070 22.53905 -0.077901 0.066884 0.046818 1.80165 5.98630 19.79691 -0.135566 -0.064310 0.137109 1.70059 1.89398 21.44502 0.103030 0.044583 0.106514 5.40689 1.03601 19.79691 -0.135566 -0.064310 0.137109 5.30583 6.84427 21.44502 0.103030 0.044583 0.106514 2.39111 5.21088 23.66020 0.056231 -0.001553 0.027870 2.47381 3.05697 18.96058 0.043576 -0.072895 -0.126664 5.99634 0.26058 23.66020 0.056231 -0.001553 0.027870 6.07904 8.00727 18.96058 0.043576 -0.072895 -0.126664 0.32034 -0.03423 23.53131 -0.044244 -0.034191 0.080525 0.47155 7.78910 19.02406 -0.041195 -0.032253 -0.093013 3.92557 4.91607 23.53131 -0.044244 -0.034191 0.080525 4.07679 2.83881 19.02406 -0.041195 -0.032253 -0.093013 ----------------------------------------------------------------------------------- total drift: 0.001434 -0.002954 0.000615 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0611085778 eV energy without entropy= -504.0401372423 energy(sigma->0) = -504.05062291 d Force = 0.3931891E-01[ 0.194E-01, 0.593E-01] d Energy = 0.3931768E-01 0.123E-05 d Force =-0.1174059E+02[-0.116E+02,-0.119E+02] d Ewald =-0.1174091E+02 0.321E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039318 1 .order -0.039319 -0.059285 -0.019353 (g-gl).g = 0.194E+00 g.g = 0.173E+00 gl.gl = 0.215E+00 g(Force) = 0.173E+00 g(Stress)= 0.000E+00 ortho =-0.129E-02 gamma = 0.89984 trial = 0.34571 opt step = 0.51326 (harmonic = 0.51326) maximal distance =0.02745279 next E = -504.065800 (d E = -0.04401) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5244214E-02 (-0.5215664E+00) number of electron 319.9999953 magnetization augmentation part 24.2975769 magnetization free energy = -0.498893568731E+03 energy without entropy= -0.498872684236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9624492E-02 (-0.1047804E-01) number of electron 319.9999953 magnetization augmentation part 24.2922656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 0.9051 free energy = -0.498903193223E+03 energy without entropy= -0.498881920637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1185045E-03 (-0.2081015E-03) number of electron 319.9999953 magnetization augmentation part 24.3110809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 0.8366 0.5250 free energy = -0.498903311727E+03 energy without entropy= -0.498884197584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3300829E-03 (-0.1942613E-03) number of electron 319.9999953 magnetization augmentation part 24.2871105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 1.6315 1.1712 0.2257 free energy = -0.498902981645E+03 energy without entropy= -0.498881672485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9148460E-03 (-0.1159498E-02) number of electron 319.9999953 magnetization augmentation part 24.2899263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 1.8775 1.1278 0.2235 0.1566 free energy = -0.498903896491E+03 energy without entropy= -0.498883578517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1478276E-02 (-0.8473092E-03) number of electron 319.9999953 magnetization augmentation part 24.2938936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 2.3546 1.0727 1.0727 0.2345 0.1355 free energy = -0.498902418215E+03 energy without entropy= -0.498881261448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2441712E-04 (-0.2241728E-04) number of electron 319.9999953 magnetization augmentation part 24.2974205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 2.4707 1.1803 1.1803 0.8215 0.2364 0.1357 free energy = -0.498902393798E+03 energy without entropy= -0.498881485062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4077814E-05 (-0.2701243E-05) number of electron 319.9999953 magnetization augmentation part 24.2974205 magnetization free energy = -0.498902389720E+03 energy without entropy= -0.498881414117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4754 2 -41.4754 3 -44.3816 4 -44.3816 5 -99.8558 6 -96.0954 7 -99.8558 8 -96.0951 9 -79.5781 10 -75.8261 11 -79.5781 12 -75.8261 13 -79.7718 14 -75.4658 15 -79.7718 16 -75.4655 17 -79.2172 18 -76.1885 19 -79.2172 20 -76.1885 21 -79.5930 22 -76.0645 23 -79.5930 24 -76.0645 25 -78.4636 26 -76.9911 27 -78.4636 28 -76.9910 29 -78.6489 30 -76.5835 31 -78.6489 32 -76.5835 33 -77.3026 34 -77.5172 35 -77.3025 36 -77.5173 37 -80.5124 38 -80.9096 39 -80.5124 40 -80.9096 41 -80.1379 42 -80.8501 43 -80.1379 44 -80.8501 45 -81.7612 46 -79.8212 47 -81.7612 48 -79.8212 49 -42.3838 50 -39.7169 51 -42.3838 52 -39.7167 53 -42.2136 54 -39.9325 55 -42.2136 56 -39.9324 57 -42.3767 58 -39.9166 59 -42.3768 60 -39.9167 61 -42.4253 62 -39.7733 63 -42.4253 64 -39.7734 65 -41.1169 66 -39.9655 67 -41.1168 68 -39.9656 69 -40.1377 70 -41.2247 71 -40.1377 72 -41.2248 73 -43.4141 74 -44.7317 75 -43.4141 76 -44.7317 77 -43.7311 78 -44.0511 79 -43.7311 80 -44.0511 81 -43.5337 82 -44.9296 83 -43.5338 84 -44.9296 85 -43.1063 86 -43.7784 87 -43.1063 88 -43.7784 89 -45.5777 90 -43.2531 91 -45.5777 92 -43.2531 93 -45.4132 94 -43.0777 95 -45.4132 96 -43.0777 E-fermi : -1.9540 XC(G=0): -4.3471 alpha+bet : -3.1374 Fermi energy: -1.9540023072 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2514 2.00000 2 -28.2341 2.00000 3 -26.4285 2.00000 4 -26.4190 2.00000 5 -25.6754 2.00000 6 -25.5922 2.00000 7 -25.5866 2.00000 8 -25.4673 2.00000 9 -25.1115 2.00000 10 -25.0480 2.00000 11 -24.8120 2.00000 12 -24.7790 2.00000 13 -24.5567 2.00000 14 -24.5388 2.00000 15 -24.4884 2.00000 16 -24.4609 2.00000 17 -24.1407 2.00000 18 -24.1107 2.00000 19 -24.0396 2.00000 20 -24.0059 2.00000 21 -23.9468 2.00000 22 -23.8290 2.00000 23 -23.3842 2.00000 24 -23.3604 2.00000 25 -23.1809 2.00000 26 -23.1716 2.00000 27 -22.1937 2.00000 28 -22.1739 2.00000 29 -21.8883 2.00000 30 -21.8790 2.00000 31 -21.5490 2.00000 32 -21.4556 2.00000 33 -21.2741 2.00000 34 -21.1867 2.00000 35 -20.4459 2.00000 36 -20.4256 2.00000 37 -20.4076 2.00000 38 -20.3661 2.00000 39 -20.1910 2.00000 40 -20.0923 2.00000 41 -14.6876 2.00000 42 -14.3040 2.00000 43 -14.2824 2.00000 44 -14.2498 2.00000 45 -13.7669 2.00000 46 -13.4949 2.00000 47 -13.3465 2.00000 48 -13.2146 2.00000 49 -13.1233 2.00000 50 -12.9758 2.00000 51 -12.9397 2.00000 52 -12.6825 2.00000 53 -12.5415 2.00000 54 -12.4867 2.00000 55 -11.8158 2.00000 56 -11.6624 2.00000 57 -11.6448 2.00000 58 -11.4454 2.00000 59 -11.3731 2.00000 60 -11.3701 2.00000 61 -11.2758 2.00000 62 -11.2387 2.00000 63 -11.0993 2.00000 64 -10.9752 2.00000 65 -10.8693 2.00000 66 -10.8426 2.00000 67 -10.6102 2.00000 68 -10.6041 2.00000 69 -10.5431 2.00000 70 -10.4147 2.00000 71 -10.1229 2.00000 72 -10.1190 2.00000 73 -10.0029 2.00000 74 -10.0012 2.00000 75 -9.8778 2.00000 76 -9.8510 2.00000 77 -9.8070 2.00000 78 -9.7628 2.00000 79 -9.5970 2.00000 80 -9.5241 2.00000 81 -9.4769 2.00000 82 -9.4477 2.00000 83 -9.3800 2.00000 84 -9.3515 2.00000 85 -9.2361 2.00000 86 -8.6928 2.00000 87 -8.6811 2.00000 88 -8.5837 2.00000 89 -8.5502 2.00000 90 -8.4571 2.00000 91 -8.4309 2.00000 92 -8.2975 2.00000 93 -8.1964 2.00000 94 -8.1653 2.00000 95 -8.1489 2.00000 96 -8.1380 2.00000 97 -8.1213 2.00000 98 -7.9615 2.00000 99 -7.8926 2.00000 100 -7.8426 2.00000 101 -7.7941 2.00000 102 -7.7780 2.00000 103 -7.7734 2.00000 104 -7.6796 2.00000 105 -7.6685 2.00000 106 -7.6163 2.00000 107 -7.6001 2.00000 108 -7.5850 2.00000 109 -7.5459 2.00000 110 -7.4910 2.00000 111 -7.4047 2.00000 112 -7.3148 2.00000 113 -7.3013 2.00000 114 -7.2917 2.00000 115 -7.0831 2.00000 116 -6.9375 2.00000 117 -6.8230 2.00000 118 -6.8212 2.00000 119 -6.7169 2.00000 120 -6.7093 2.00000 121 -6.6961 2.00000 122 -6.5824 2.00000 123 -6.5684 2.00000 124 -6.4588 2.00000 125 -6.3241 2.00000 126 -6.0786 2.00000 127 -6.0429 2.00000 128 -5.9565 2.00000 129 -5.9084 2.00000 130 -5.8875 2.00000 131 -5.8578 2.00000 132 -5.8169 2.00000 133 -5.4995 2.00000 134 -5.4295 2.00000 135 -5.2696 2.00000 136 -5.2501 2.00000 137 -4.9368 2.00000 138 -4.8993 2.00000 139 -4.8331 2.00000 140 -4.6695 2.00000 141 -4.6109 2.00000 142 -4.4343 2.00000 143 -4.4075 2.00000 144 -4.3965 2.00000 145 -4.2491 2.00000 146 -4.2235 2.00000 147 -3.9964 2.00000 148 -3.9432 2.00000 149 -3.8969 2.00000 150 -3.8675 2.00000 151 -3.7924 2.00000 152 -3.7622 2.00000 153 -3.4669 2.00000 154 -3.4245 2.00000 155 -2.5429 2.00000 156 -2.4537 2.00000 157 -2.2742 2.00000 158 -2.1961 2.00000 159 -2.0217 1.94446 160 -1.9871 1.65153 161 -1.9854 1.62535 162 -0.8786 0.00000 163 -0.0756 0.00000 164 0.0234 0.00000 165 0.6369 0.00000 166 0.9670 0.00000 167 1.2210 0.00000 168 1.4526 0.00000 169 1.5509 0.00000 170 1.6921 0.00000 171 1.9291 0.00000 172 2.0679 0.00000 173 2.2491 0.00000 174 2.4011 0.00000 175 2.4877 0.00000 176 2.6382 0.00000 177 2.7017 0.00000 178 2.8182 0.00000 179 2.9786 0.00000 180 3.0133 0.00000 181 3.0550 0.00000 182 3.1330 0.00000 183 3.1352 0.00000 184 3.2556 0.00000 185 3.3660 0.00000 186 3.4283 0.00000 187 3.5879 0.00000 188 3.6218 0.00000 189 3.7595 0.00000 190 3.8221 0.00000 191 3.8341 0.00000 192 4.0083 0.00000 193 4.0394 0.00000 194 4.0521 0.00000 195 4.1778 0.00000 196 4.1905 0.00000 197 4.2555 0.00000 198 4.2626 0.00000 199 4.4330 0.00000 200 4.4954 0.00000 201 4.5735 0.00000 202 4.7710 0.00000 203 4.8234 0.00000 204 4.8442 0.00000 205 4.8612 0.00000 206 4.9279 0.00000 207 5.1297 0.00000 208 5.1466 0.00000 209 5.3314 0.00000 210 5.3540 0.00000 211 5.3719 0.00000 212 5.4095 0.00000 213 5.4626 0.00000 214 5.5345 0.00000 215 5.6363 0.00000 216 5.6544 0.00000 217 5.6881 0.00000 218 5.7211 0.00000 219 5.7611 0.00000 220 5.7929 0.00000 221 5.8184 0.00000 222 5.8520 0.00000 223 5.9322 0.00000 224 5.9332 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2450 2.00000 2 -28.2364 2.00000 3 -26.4259 2.00000 4 -26.4212 2.00000 5 -25.6657 2.00000 6 -25.6366 2.00000 7 -25.5333 2.00000 8 -25.4861 2.00000 9 -25.0957 2.00000 10 -25.0633 2.00000 11 -24.8299 2.00000 12 -24.8094 2.00000 13 -24.5516 2.00000 14 -24.5427 2.00000 15 -24.4986 2.00000 16 -24.4969 2.00000 17 -24.1551 2.00000 18 -24.1528 2.00000 19 -23.9911 2.00000 20 -23.9775 2.00000 21 -23.8740 2.00000 22 -23.8100 2.00000 23 -23.3836 2.00000 24 -23.3718 2.00000 25 -23.1754 2.00000 26 -23.1703 2.00000 27 -22.1884 2.00000 28 -22.1781 2.00000 29 -21.9012 2.00000 30 -21.8955 2.00000 31 -21.5126 2.00000 32 -21.4635 2.00000 33 -21.2500 2.00000 34 -21.2096 2.00000 35 -20.4314 2.00000 36 -20.4235 2.00000 37 -20.4150 2.00000 38 -20.3917 2.00000 39 -20.1590 2.00000 40 -20.1103 2.00000 41 -14.6592 2.00000 42 -14.4733 2.00000 43 -14.2988 2.00000 44 -14.2883 2.00000 45 -13.7036 2.00000 46 -13.5848 2.00000 47 -13.3249 2.00000 48 -13.2576 2.00000 49 -13.0906 2.00000 50 -12.9797 2.00000 51 -12.8444 2.00000 52 -12.7792 2.00000 53 -12.6402 2.00000 54 -12.4298 2.00000 55 -11.7707 2.00000 56 -11.7632 2.00000 57 -11.4756 2.00000 58 -11.4449 2.00000 59 -11.3453 2.00000 60 -11.2944 2.00000 61 -11.1763 2.00000 62 -11.1261 2.00000 63 -11.0072 2.00000 64 -10.9160 2.00000 65 -10.8328 2.00000 66 -10.7791 2.00000 67 -10.7219 2.00000 68 -10.6735 2.00000 69 -10.5762 2.00000 70 -10.4939 2.00000 71 -10.1410 2.00000 72 -10.1328 2.00000 73 -9.9737 2.00000 74 -9.9586 2.00000 75 -9.8948 2.00000 76 -9.7689 2.00000 77 -9.7245 2.00000 78 -9.6973 2.00000 79 -9.6696 2.00000 80 -9.6077 2.00000 81 -9.4650 2.00000 82 -9.4395 2.00000 83 -9.3846 2.00000 84 -9.3690 2.00000 85 -9.1671 2.00000 86 -8.8669 2.00000 87 -8.6410 2.00000 88 -8.5809 2.00000 89 -8.5496 2.00000 90 -8.4899 2.00000 91 -8.4161 2.00000 92 -8.2992 2.00000 93 -8.2222 2.00000 94 -8.1617 2.00000 95 -8.0943 2.00000 96 -8.0911 2.00000 97 -8.0535 2.00000 98 -8.0130 2.00000 99 -7.9264 2.00000 100 -7.8845 2.00000 101 -7.8689 2.00000 102 -7.8491 2.00000 103 -7.7603 2.00000 104 -7.7410 2.00000 105 -7.7199 2.00000 106 -7.6389 2.00000 107 -7.5661 2.00000 108 -7.5274 2.00000 109 -7.5067 2.00000 110 -7.4600 2.00000 111 -7.4584 2.00000 112 -7.3768 2.00000 113 -7.3099 2.00000 114 -7.3022 2.00000 115 -7.0139 2.00000 116 -6.9605 2.00000 117 -6.8695 2.00000 118 -6.8349 2.00000 119 -6.6996 2.00000 120 -6.6729 2.00000 121 -6.6699 2.00000 122 -6.6076 2.00000 123 -6.4654 2.00000 124 -6.4360 2.00000 125 -6.2505 2.00000 126 -6.1197 2.00000 127 -6.0760 2.00000 128 -6.0673 2.00000 129 -5.9040 2.00000 130 -5.9024 2.00000 131 -5.8961 2.00000 132 -5.8771 2.00000 133 -5.5174 2.00000 134 -5.4691 2.00000 135 -5.2554 2.00000 136 -5.2327 2.00000 137 -4.9557 2.00000 138 -4.9230 2.00000 139 -4.8281 2.00000 140 -4.7714 2.00000 141 -4.5327 2.00000 142 -4.4494 2.00000 143 -4.3844 2.00000 144 -4.3622 2.00000 145 -4.2699 2.00000 146 -4.2646 2.00000 147 -3.9789 2.00000 148 -3.9620 2.00000 149 -3.8743 2.00000 150 -3.8680 2.00000 151 -3.7964 2.00000 152 -3.7825 2.00000 153 -3.4492 2.00000 154 -3.4261 2.00000 155 -2.5136 2.00000 156 -2.4698 2.00000 157 -2.2503 2.00000 158 -2.2122 2.00000 159 -2.0193 1.93539 160 -2.0021 1.82592 161 -1.6339 0.00000 162 -0.8855 0.00000 163 -0.1839 0.00000 164 0.2788 0.00000 165 0.2860 0.00000 166 0.6512 0.00000 167 0.9819 0.00000 168 1.3652 0.00000 169 1.4147 0.00000 170 1.9735 0.00000 171 2.0934 0.00000 172 2.2638 0.00000 173 2.3793 0.00000 174 2.6145 0.00000 175 2.6300 0.00000 176 2.6624 0.00000 177 2.7892 0.00000 178 2.8155 0.00000 179 3.0265 0.00000 180 3.0479 0.00000 181 3.0730 0.00000 182 3.2352 0.00000 183 3.2387 0.00000 184 3.3343 0.00000 185 3.3606 0.00000 186 3.4808 0.00000 187 3.4824 0.00000 188 3.6282 0.00000 189 3.6668 0.00000 190 3.7544 0.00000 191 3.8758 0.00000 192 3.8987 0.00000 193 4.0438 0.00000 194 4.0594 0.00000 195 4.2076 0.00000 196 4.2609 0.00000 197 4.3236 0.00000 198 4.4011 0.00000 199 4.4302 0.00000 200 4.5498 0.00000 201 4.5725 0.00000 202 4.6133 0.00000 203 4.7181 0.00000 204 4.7634 0.00000 205 4.8669 0.00000 206 4.9731 0.00000 207 5.0127 0.00000 208 5.1335 0.00000 209 5.2037 0.00000 210 5.2578 0.00000 211 5.3725 0.00000 212 5.3873 0.00000 213 5.4126 0.00000 214 5.5065 0.00000 215 5.5415 0.00000 216 5.6100 0.00000 217 5.7077 0.00000 218 5.7368 0.00000 219 5.8126 0.00000 220 5.8206 0.00000 221 5.9299 0.00000 222 5.9366 0.00000 223 5.9759 0.00000 224 6.0727 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2428 2.00000 2 -28.2428 2.00000 3 -26.4237 2.00000 4 -26.4237 2.00000 5 -25.6537 2.00000 6 -25.6537 2.00000 7 -25.5084 2.00000 8 -25.5084 2.00000 9 -25.0750 2.00000 10 -25.0750 2.00000 11 -24.7997 2.00000 12 -24.7997 2.00000 13 -24.5478 2.00000 14 -24.5477 2.00000 15 -24.4766 2.00000 16 -24.4766 2.00000 17 -24.1344 2.00000 18 -24.1344 2.00000 19 -24.0205 2.00000 20 -24.0205 2.00000 21 -23.8771 2.00000 22 -23.8771 2.00000 23 -23.3733 2.00000 24 -23.3733 2.00000 25 -23.1768 2.00000 26 -23.1767 2.00000 27 -22.1845 2.00000 28 -22.1845 2.00000 29 -21.8837 2.00000 30 -21.8836 2.00000 31 -21.5008 2.00000 32 -21.5007 2.00000 33 -21.2346 2.00000 34 -21.2345 2.00000 35 -20.4334 2.00000 36 -20.4333 2.00000 37 -20.3868 2.00000 38 -20.3868 2.00000 39 -20.1407 2.00000 40 -20.1407 2.00000 41 -14.5234 2.00000 42 -14.5234 2.00000 43 -14.2935 2.00000 44 -14.2935 2.00000 45 -13.5645 2.00000 46 -13.5645 2.00000 47 -13.2754 2.00000 48 -13.2754 2.00000 49 -12.9572 2.00000 50 -12.9572 2.00000 51 -12.8795 2.00000 52 -12.8795 2.00000 53 -12.6254 2.00000 54 -12.6254 2.00000 55 -11.6263 2.00000 56 -11.6263 2.00000 57 -11.5164 2.00000 58 -11.5164 2.00000 59 -11.4309 2.00000 60 -11.4309 2.00000 61 -11.2788 2.00000 62 -11.2788 2.00000 63 -10.9441 2.00000 64 -10.9440 2.00000 65 -10.7869 2.00000 66 -10.7869 2.00000 67 -10.7096 2.00000 68 -10.7096 2.00000 69 -10.6244 2.00000 70 -10.6244 2.00000 71 -10.1052 2.00000 72 -10.1051 2.00000 73 -10.0229 2.00000 74 -10.0228 2.00000 75 -9.8308 2.00000 76 -9.8308 2.00000 77 -9.6112 2.00000 78 -9.6112 2.00000 79 -9.5675 2.00000 80 -9.5675 2.00000 81 -9.4947 2.00000 82 -9.4947 2.00000 83 -9.4432 2.00000 84 -9.4432 2.00000 85 -9.0384 2.00000 86 -9.0384 2.00000 87 -8.6007 2.00000 88 -8.6007 2.00000 89 -8.4795 2.00000 90 -8.4795 2.00000 91 -8.2967 2.00000 92 -8.2967 2.00000 93 -8.2450 2.00000 94 -8.2450 2.00000 95 -8.0977 2.00000 96 -8.0977 2.00000 97 -8.0232 2.00000 98 -8.0232 2.00000 99 -7.8870 2.00000 100 -7.8870 2.00000 101 -7.8135 2.00000 102 -7.8135 2.00000 103 -7.6955 2.00000 104 -7.6954 2.00000 105 -7.6167 2.00000 106 -7.6167 2.00000 107 -7.5828 2.00000 108 -7.5827 2.00000 109 -7.5289 2.00000 110 -7.5289 2.00000 111 -7.3721 2.00000 112 -7.3721 2.00000 113 -7.3207 2.00000 114 -7.3207 2.00000 115 -7.0777 2.00000 116 -7.0777 2.00000 117 -6.8276 2.00000 118 -6.8275 2.00000 119 -6.6820 2.00000 120 -6.6820 2.00000 121 -6.6636 2.00000 122 -6.6636 2.00000 123 -6.4855 2.00000 124 -6.4854 2.00000 125 -6.1690 2.00000 126 -6.1689 2.00000 127 -6.0130 2.00000 128 -6.0130 2.00000 129 -5.8954 2.00000 130 -5.8954 2.00000 131 -5.8400 2.00000 132 -5.8400 2.00000 133 -5.4569 2.00000 134 -5.4569 2.00000 135 -5.2677 2.00000 136 -5.2676 2.00000 137 -4.9197 2.00000 138 -4.9197 2.00000 139 -4.7253 2.00000 140 -4.7252 2.00000 141 -4.5184 2.00000 142 -4.5184 2.00000 143 -4.4111 2.00000 144 -4.4111 2.00000 145 -4.2636 2.00000 146 -4.2636 2.00000 147 -3.9671 2.00000 148 -3.9671 2.00000 149 -3.8639 2.00000 150 -3.8638 2.00000 151 -3.7979 2.00000 152 -3.7979 2.00000 153 -3.4418 2.00000 154 -3.4418 2.00000 155 -2.4935 2.00000 156 -2.4935 2.00000 157 -2.2340 2.00000 158 -2.2340 2.00000 159 -2.0082 1.87449 160 -2.0081 1.87404 161 -1.5936 0.00000 162 -1.5936 0.00000 163 0.4075 0.00000 164 0.4075 0.00000 165 0.7432 0.00000 166 0.7432 0.00000 167 1.2749 0.00000 168 1.2749 0.00000 169 1.4264 0.00000 170 1.4264 0.00000 171 1.7561 0.00000 172 1.7561 0.00000 173 2.4240 0.00000 174 2.4240 0.00000 175 2.6008 0.00000 176 2.6008 0.00000 177 2.8092 0.00000 178 2.8093 0.00000 179 2.9890 0.00000 180 2.9890 0.00000 181 3.1574 0.00000 182 3.1575 0.00000 183 3.2432 0.00000 184 3.2432 0.00000 185 3.4613 0.00000 186 3.4613 0.00000 187 3.5853 0.00000 188 3.5853 0.00000 189 3.7887 0.00000 190 3.7889 0.00000 191 3.9185 0.00000 192 3.9186 0.00000 193 4.1171 0.00000 194 4.1172 0.00000 195 4.2755 0.00000 196 4.2756 0.00000 197 4.3722 0.00000 198 4.3724 0.00000 199 4.5068 0.00000 200 4.5069 0.00000 201 4.6327 0.00000 202 4.6331 0.00000 203 4.7290 0.00000 204 4.7294 0.00000 205 4.8668 0.00000 206 4.8669 0.00000 207 5.0921 0.00000 208 5.0922 0.00000 209 5.1528 0.00000 210 5.1528 0.00000 211 5.3067 0.00000 212 5.3073 0.00000 213 5.3651 0.00000 214 5.3652 0.00000 215 5.5624 0.00000 216 5.5625 0.00000 217 5.6659 0.00000 218 5.6660 0.00000 219 5.7271 0.00000 220 5.7273 0.00000 221 5.8732 0.00000 222 5.8733 0.00000 223 5.9945 0.00000 224 5.9947 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2417 2.00000 2 -28.2397 2.00000 3 -26.4236 2.00000 4 -26.4235 2.00000 5 -25.6817 2.00000 6 -25.6073 2.00000 7 -25.5530 2.00000 8 -25.4833 2.00000 9 -25.1041 2.00000 10 -25.0411 2.00000 11 -24.8708 2.00000 12 -24.7613 2.00000 13 -24.5473 2.00000 14 -24.5470 2.00000 15 -24.5293 2.00000 16 -24.4879 2.00000 17 -24.1574 2.00000 18 -24.1543 2.00000 19 -23.9996 2.00000 20 -23.9610 2.00000 21 -23.8622 2.00000 22 -23.8215 2.00000 23 -23.3797 2.00000 24 -23.3753 2.00000 25 -23.1782 2.00000 26 -23.1679 2.00000 27 -22.1853 2.00000 28 -22.1820 2.00000 29 -21.9038 2.00000 30 -21.8950 2.00000 31 -21.5057 2.00000 32 -21.4588 2.00000 33 -21.2654 2.00000 34 -21.2029 2.00000 35 -20.4295 2.00000 36 -20.4293 2.00000 37 -20.4074 2.00000 38 -20.3995 2.00000 39 -20.1423 2.00000 40 -20.1231 2.00000 41 -14.6555 2.00000 42 -14.4839 2.00000 43 -14.3027 2.00000 44 -14.2859 2.00000 45 -13.7745 2.00000 46 -13.4435 2.00000 47 -13.3056 2.00000 48 -13.2787 2.00000 49 -13.0448 2.00000 50 -12.9738 2.00000 51 -12.8846 2.00000 52 -12.8420 2.00000 53 -12.5967 2.00000 54 -12.5853 2.00000 55 -11.6810 2.00000 56 -11.5923 2.00000 57 -11.5117 2.00000 58 -11.4923 2.00000 59 -11.4272 2.00000 60 -11.2965 2.00000 61 -11.1515 2.00000 62 -11.1508 2.00000 63 -10.9649 2.00000 64 -10.9036 2.00000 65 -10.8447 2.00000 66 -10.7754 2.00000 67 -10.7146 2.00000 68 -10.6537 2.00000 69 -10.6436 2.00000 70 -10.5259 2.00000 71 -10.1306 2.00000 72 -10.0982 2.00000 73 -9.9814 2.00000 74 -9.9716 2.00000 75 -9.8633 2.00000 76 -9.8031 2.00000 77 -9.7323 2.00000 78 -9.6592 2.00000 79 -9.6530 2.00000 80 -9.5496 2.00000 81 -9.5130 2.00000 82 -9.4425 2.00000 83 -9.3899 2.00000 84 -9.3710 2.00000 85 -9.0964 2.00000 86 -9.0747 2.00000 87 -8.6495 2.00000 88 -8.5681 2.00000 89 -8.5199 2.00000 90 -8.4886 2.00000 91 -8.3647 2.00000 92 -8.3410 2.00000 93 -8.1658 2.00000 94 -8.1574 2.00000 95 -8.1469 2.00000 96 -8.0629 2.00000 97 -8.0431 2.00000 98 -8.0126 2.00000 99 -7.9603 2.00000 100 -7.9004 2.00000 101 -7.8462 2.00000 102 -7.8240 2.00000 103 -7.7049 2.00000 104 -7.7035 2.00000 105 -7.6599 2.00000 106 -7.6093 2.00000 107 -7.5602 2.00000 108 -7.5577 2.00000 109 -7.5229 2.00000 110 -7.4639 2.00000 111 -7.4252 2.00000 112 -7.3886 2.00000 113 -7.3474 2.00000 114 -7.2965 2.00000 115 -7.1346 2.00000 116 -7.0356 2.00000 117 -6.9105 2.00000 118 -6.7710 2.00000 119 -6.6828 2.00000 120 -6.6674 2.00000 121 -6.6513 2.00000 122 -6.6296 2.00000 123 -6.4881 2.00000 124 -6.3462 2.00000 125 -6.2073 2.00000 126 -6.1994 2.00000 127 -6.0966 2.00000 128 -6.0663 2.00000 129 -5.9346 2.00000 130 -5.9099 2.00000 131 -5.8653 2.00000 132 -5.8649 2.00000 133 -5.5493 2.00000 134 -5.4256 2.00000 135 -5.2391 2.00000 136 -5.2351 2.00000 137 -4.9563 2.00000 138 -4.9153 2.00000 139 -4.8234 2.00000 140 -4.7562 2.00000 141 -4.5216 2.00000 142 -4.4889 2.00000 143 -4.3901 2.00000 144 -4.3697 2.00000 145 -4.2758 2.00000 146 -4.2444 2.00000 147 -3.9781 2.00000 148 -3.9540 2.00000 149 -3.8868 2.00000 150 -3.8575 2.00000 151 -3.8083 2.00000 152 -3.7909 2.00000 153 -3.4439 2.00000 154 -3.4232 2.00000 155 -2.5275 2.00000 156 -2.4665 2.00000 157 -2.2487 2.00000 158 -2.2059 2.00000 159 -2.0141 1.91072 160 -2.0040 1.84304 161 -1.3015 0.00000 162 -1.2946 0.00000 163 -0.2545 0.00000 164 -0.1242 0.00000 165 0.7695 0.00000 166 0.8625 0.00000 167 1.1925 0.00000 168 1.4772 0.00000 169 1.6670 0.00000 170 1.7336 0.00000 171 1.9209 0.00000 172 1.9688 0.00000 173 2.4542 0.00000 174 2.5339 0.00000 175 2.5897 0.00000 176 2.6139 0.00000 177 2.7413 0.00000 178 2.7981 0.00000 179 2.9220 0.00000 180 3.0055 0.00000 181 3.1026 0.00000 182 3.2470 0.00000 183 3.2632 0.00000 184 3.3113 0.00000 185 3.3419 0.00000 186 3.3822 0.00000 187 3.5750 0.00000 188 3.6003 0.00000 189 3.6602 0.00000 190 3.8024 0.00000 191 3.8974 0.00000 192 3.9125 0.00000 193 4.0002 0.00000 194 4.0944 0.00000 195 4.1942 0.00000 196 4.2255 0.00000 197 4.3135 0.00000 198 4.3719 0.00000 199 4.5291 0.00000 200 4.6077 0.00000 201 4.6983 0.00000 202 4.7263 0.00000 203 4.8287 0.00000 204 4.8321 0.00000 205 4.9366 0.00000 206 5.0281 0.00000 207 5.0440 0.00000 208 5.1473 0.00000 209 5.1665 0.00000 210 5.2005 0.00000 211 5.2592 0.00000 212 5.3453 0.00000 213 5.4726 0.00000 214 5.5172 0.00000 215 5.5574 0.00000 216 5.5845 0.00000 217 5.6220 0.00000 218 5.6559 0.00000 219 5.7000 0.00000 220 5.7648 0.00000 221 5.8231 0.00000 222 5.8874 0.00000 223 5.9268 0.00000 224 6.0144 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.001 0.002 -0.001 0.002 0.006 -0.003 9.681 30.948 0.003 0.010 -0.005 0.007 0.022 -0.011 0.001 0.003 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.010 0.001 6.922 0.001 0.001 10.355 0.002 -0.001 -0.005 -0.000 0.001 6.921 -0.001 0.002 10.352 0.002 0.007 10.354 0.001 -0.001 14.570 0.002 -0.001 0.006 0.022 0.001 10.355 0.002 0.002 14.571 0.003 -0.003 -0.011 -0.001 0.002 10.352 -0.001 0.003 14.567 -0.000 -0.001 -0.003 0.000 0.003 -0.004 0.000 0.004 0.001 0.002 0.007 0.002 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.002 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.002 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.903 -0.043 -0.010 -0.041 0.018 0.001 0.005 -0.003 0.009 0.006 -0.009 -0.012 0.018 -0.043 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.010 0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.008 -0.041 0.001 0.002 0.100 -0.007 -0.000 -0.011 0.001 -0.002 0.001 -0.000 0.018 -0.011 0.018 -0.001 0.005 -0.007 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.010 -0.020 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.009 0.000 0.003 -0.000 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.012 0.001 -0.001 0.018 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.005 0.018 -0.001 -0.008 -0.011 -0.001 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289688 Edisp (eV): -5.16336 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78190.34523 78194.18804-84733.76653 -160.48324 609.13525 17.14786 Hartree 82943.82263 83194.14879-77212.51772 -79.78286 297.36866 47.42340 E(xc) -1469.73628 -1471.05359 -1472.71989 -0.64127 1.57473 -0.27674 Local ************************157620.66006 225.80969 -830.08673 -79.02386 n-local -844.08902 -839.90170 -851.39716 -0.54119 3.02084 0.96934 augment 204.47726 213.94398 217.64494 0.83123 -5.04872 1.03445 Kinetic 6031.07430 6154.40468 6225.01810 13.90702 -74.46631 14.28875 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63384 -6.65966 -5.72714 0.06683 0.09429 -0.03362 ------------------------------------------------------------------------------------- Total 1.97625 -0.21035 -0.06671 -0.83379 1.59202 1.52957 in kB 1.70591 -0.18157 -0.05758 -0.71973 1.37423 1.32033 external pressure = 0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.416E+01 -.473E+01 0.146E+03 -.354E+01 0.437E+01 -.148E+03 -.653E+00 0.316E+00 0.140E+01 -.789E-04 0.551E-03 0.527E-02 0.416E+01 -.473E+01 0.146E+03 -.354E+01 0.437E+01 -.148E+03 -.653E+00 0.316E+00 0.140E+01 -.224E-04 0.269E-04 0.515E-02 0.519E+01 -.230E+01 -.280E+03 -.547E+01 0.196E+01 0.278E+03 0.291E+00 0.276E+00 0.155E+01 0.403E-03 0.656E-04 0.449E-02 0.519E+01 -.230E+01 -.280E+03 -.547E+01 0.196E+01 0.278E+03 0.291E+00 0.276E+00 0.155E+01 0.404E-03 0.556E-04 0.448E-02 -.286E+01 -.129E+02 -.282E+03 0.276E+01 0.151E+02 0.278E+03 0.903E-01 -.252E+01 0.477E+01 0.536E-03 0.700E-03 0.139E-01 0.330E+01 0.994E+01 0.990E+03 -.493E+01 -.120E+02 -.996E+03 0.150E+01 0.195E+01 0.618E+01 -.232E-04 0.326E-02 0.686E-02 -.286E+01 -.129E+02 -.282E+03 0.276E+01 0.151E+02 0.278E+03 0.903E-01 -.252E+01 0.477E+01 0.514E-03 0.625E-03 0.138E-01 0.331E+01 0.994E+01 0.990E+03 -.493E+01 -.120E+02 -.996E+03 0.150E+01 0.195E+01 0.618E+01 -.304E-03 0.150E-02 0.997E-02 -.190E+03 0.106E+03 -.231E+03 0.226E+03 -.126E+03 0.225E+03 -.357E+02 0.210E+02 0.515E+01 -.842E-04 -.570E-03 0.148E-01 0.213E+03 -.167E+03 0.108E+04 -.245E+03 0.198E+03 -.109E+04 0.317E+02 -.304E+02 0.121E+02 -.637E-02 -.889E-03 0.306E-02 -.190E+03 0.106E+03 -.231E+03 0.226E+03 -.126E+03 0.225E+03 -.357E+02 0.210E+02 0.515E+01 -.787E-04 -.597E-03 0.150E-01 0.213E+03 -.167E+03 0.108E+04 -.245E+03 0.198E+03 -.109E+04 0.317E+02 -.304E+02 0.121E+02 -.616E-02 0.836E-03 0.686E-03 -.181E+02 -.894E+02 -.832E+03 0.194E+02 0.102E+03 0.867E+03 -.124E+01 -.121E+02 -.343E+02 -.168E-02 -.440E-02 0.164E-01 0.750E+01 0.216E+03 0.127E+04 -.917E+01 -.254E+03 -.131E+04 0.170E+01 0.378E+02 0.382E+02 -.925E-03 -.852E-02 -.989E-02 -.181E+02 -.894E+02 -.832E+03 0.194E+02 0.102E+03 0.867E+03 -.124E+01 -.121E+02 -.343E+02 -.169E-02 -.445E-02 0.163E-01 0.750E+01 0.216E+03 0.127E+04 -.917E+01 -.254E+03 -.131E+04 0.170E+01 0.378E+02 0.382E+02 -.143E-02 -.118E-01 -.654E-02 -.491E+01 -.193E+03 0.867E+02 0.555E+01 0.230E+03 -.121E+03 -.580E+00 -.372E+02 0.339E+02 0.587E-03 0.443E-02 0.237E-01 0.576E+02 0.121E+03 0.507E+03 -.640E+02 -.136E+03 -.478E+03 0.641E+01 0.149E+02 -.296E+02 0.251E-03 -.382E-02 0.208E-01 -.491E+01 -.193E+03 0.867E+02 0.555E+01 0.230E+03 -.121E+03 -.580E+00 -.372E+02 0.339E+02 0.543E-03 0.416E-02 0.236E-01 0.576E+02 0.121E+03 0.507E+03 -.640E+02 -.136E+03 -.478E+03 0.641E+01 0.149E+02 -.296E+02 0.212E-03 -.591E-02 0.225E-01 0.176E+03 0.125E+03 -.204E+03 -.208E+03 -.150E+03 0.195E+03 0.319E+02 0.253E+02 0.894E+01 -.294E-02 -.111E-02 0.144E-01 -.255E+03 -.879E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.371E+02 -.176E+02 0.618E+01 0.532E-02 -.252E-04 0.159E-02 0.176E+03 0.125E+03 -.204E+03 -.208E+03 -.150E+03 0.195E+03 0.319E+02 0.253E+02 0.894E+01 -.297E-02 -.108E-02 0.141E-01 -.255E+03 -.879E+02 0.103E+04 0.292E+03 0.105E+03 -.104E+04 -.371E+02 -.176E+02 0.618E+01 0.532E-02 -.651E-03 0.322E-02 -.234E+02 -.248E+02 0.232E+03 0.932E+01 0.255E+02 -.269E+03 0.142E+02 -.734E+00 0.367E+02 -.136E-02 0.235E-02 0.156E-01 0.321E+02 0.360E+02 0.562E+03 -.270E+02 -.446E+02 -.534E+03 -.542E+01 0.870E+01 -.280E+02 -.499E-03 0.198E-03 0.200E-01 -.234E+02 -.248E+02 0.232E+03 0.932E+01 0.255E+02 -.269E+03 0.142E+02 -.734E+00 0.367E+02 -.139E-02 0.151E-02 0.159E-01 0.321E+02 0.360E+02 0.562E+03 -.270E+02 -.446E+02 -.534E+03 -.542E+01 0.870E+01 -.280E+02 0.115E-03 -.155E-02 0.184E-01 -.265E+02 0.461E+02 0.752E+02 0.632E+02 -.673E+02 -.726E+02 -.367E+02 0.212E+02 -.270E+01 0.185E-02 0.274E-02 0.113E-01 0.447E+02 -.648E+02 0.783E+03 -.717E+02 0.750E+02 -.775E+03 0.271E+02 -.100E+02 -.806E+01 0.143E-02 -.158E-02 0.739E-02 -.265E+02 0.461E+02 0.752E+02 0.632E+02 -.673E+02 -.726E+02 -.367E+02 0.212E+02 -.270E+01 0.187E-02 0.350E-02 0.112E-01 0.447E+02 -.648E+02 0.783E+03 -.717E+02 0.750E+02 -.775E+03 0.271E+02 -.100E+02 -.806E+01 0.194E-02 0.119E-02 0.753E-02 0.456E+02 -.152E+02 0.202E+03 -.681E+02 0.308E+02 -.175E+03 0.225E+02 -.155E+02 -.272E+02 0.280E-03 -.353E-03 0.154E-01 -.483E+02 -.688E+01 0.499E+03 0.332E+02 -.962E+01 -.474E+03 0.152E+02 0.165E+02 -.250E+02 -.226E-02 0.310E-03 0.133E-01 0.456E+02 -.152E+02 0.202E+03 -.681E+02 0.308E+02 -.175E+03 0.225E+02 -.155E+02 -.272E+02 0.467E-03 -.456E-03 0.148E-01 -.483E+02 -.688E+01 0.499E+03 0.332E+02 -.962E+01 -.474E+03 0.152E+02 0.165E+02 -.250E+02 -.231E-02 -.333E-03 0.140E-01 0.901E+00 -.773E+01 -.755E+03 -.157E+02 0.109E+02 0.783E+03 0.146E+02 -.308E+01 -.273E+02 0.233E-02 -.221E-02 0.139E-01 -.141E+02 0.458E+01 -.108E+04 0.172E+01 0.262E+02 0.110E+04 0.124E+02 -.308E+02 -.197E+02 0.228E-02 0.179E-02 -.333E-04 0.901E+00 -.773E+01 -.755E+03 -.157E+02 0.109E+02 0.783E+03 0.146E+02 -.308E+01 -.273E+02 0.234E-02 -.226E-02 0.139E-01 -.141E+02 0.458E+01 -.108E+04 0.172E+01 0.262E+02 0.110E+04 0.124E+02 -.308E+02 -.197E+02 0.229E-02 0.178E-02 -.525E-04 0.138E+02 -.645E+01 -.768E+03 0.189E+01 0.878E+01 0.795E+03 -.157E+02 -.224E+01 -.267E+02 0.706E-03 -.570E-03 0.160E-01 -.244E+02 0.634E+01 -.104E+04 0.594E+02 0.564E+01 0.104E+04 -.350E+02 -.121E+02 -.726E+00 -.229E-02 0.309E-02 0.161E-01 0.138E+02 -.645E+01 -.768E+03 0.189E+01 0.878E+01 0.795E+03 -.157E+02 -.224E+01 -.267E+02 0.714E-03 -.518E-03 0.160E-01 -.244E+02 0.634E+01 -.104E+04 0.594E+02 0.564E+01 0.104E+04 -.350E+02 -.121E+02 -.726E+00 -.229E-02 0.310E-02 0.161E-01 0.169E+02 -.549E+02 -.108E+04 -.165E+02 0.732E+02 0.104E+04 -.262E+00 -.182E+02 0.377E+02 0.817E-03 0.738E-03 0.149E-01 0.645E+01 0.103E+02 -.456E+03 -.570E+01 -.546E+01 0.485E+03 -.846E+00 -.492E+01 -.289E+02 0.221E-02 -.990E-03 0.143E-01 0.169E+02 -.549E+02 -.108E+04 -.165E+02 0.732E+02 0.104E+04 -.262E+00 -.182E+02 0.377E+02 0.812E-03 0.737E-03 0.149E-01 0.645E+01 0.103E+02 -.456E+03 -.570E+01 -.546E+01 0.485E+03 -.846E+00 -.492E+01 -.289E+02 0.217E-02 -.941E-03 0.144E-01 0.588E+01 -.448E+02 -.322E+02 -.766E+01 0.501E+02 0.382E+02 0.182E+01 -.536E+01 -.602E+01 -.152E-03 0.148E-03 0.250E-02 0.435E+01 0.217E+02 0.171E+03 -.244E+01 -.251E+02 -.176E+03 -.187E+01 0.342E+01 0.515E+01 -.760E-03 0.436E-03 0.241E-02 0.588E+01 -.448E+02 -.322E+02 -.766E+01 0.501E+02 0.382E+02 0.182E+01 -.536E+01 -.602E+01 -.149E-03 0.853E-04 0.256E-02 0.435E+01 0.217E+02 0.171E+03 -.244E+01 -.251E+02 -.176E+03 -.187E+01 0.342E+01 0.515E+01 -.424E-03 0.594E-04 0.199E-02 -.552E+02 0.323E+02 0.849E+01 0.614E+02 -.371E+02 -.593E+01 -.622E+01 0.480E+01 -.252E+01 0.130E-03 -.807E-04 0.268E-02 0.339E+02 -.198E+02 0.125E+03 -.382E+02 0.243E+02 -.127E+03 0.440E+01 -.466E+01 0.186E+01 -.204E-04 0.139E-04 0.256E-02 -.552E+02 0.323E+02 0.849E+01 0.614E+02 -.371E+02 -.593E+01 -.622E+01 0.480E+01 -.252E+01 0.106E-03 -.200E-03 0.268E-02 0.339E+02 -.198E+02 0.125E+03 -.382E+02 0.243E+02 -.127E+03 0.440E+01 -.466E+01 0.186E+01 0.108E-03 -.434E-03 0.266E-02 0.653E+02 0.284E+02 0.493E+02 -.723E+02 -.315E+02 -.520E+02 0.719E+01 0.315E+01 0.264E+01 0.898E-04 0.793E-04 0.243E-02 -.394E+02 -.256E+02 0.121E+03 0.459E+02 0.293E+02 -.120E+03 -.646E+01 -.379E+01 -.434E+00 -.860E-03 -.716E-03 0.192E-02 0.653E+02 0.284E+02 0.493E+02 -.723E+02 -.315E+02 -.520E+02 0.719E+01 0.315E+01 0.264E+01 0.783E-04 0.195E-03 0.244E-02 -.394E+02 -.256E+02 0.121E+03 0.459E+02 0.293E+02 -.120E+03 -.646E+01 -.379E+01 -.434E+00 -.680E-03 -.278E-03 0.177E-02 0.181E+02 -.581E+02 -.125E+02 -.197E+02 0.657E+02 0.154E+02 0.143E+01 -.761E+01 -.284E+01 0.100E-03 -.385E-04 0.216E-02 -.142E+02 0.258E+02 0.191E+03 0.152E+02 -.317E+02 -.195E+03 -.976E+00 0.594E+01 0.442E+01 0.163E-04 0.113E-02 0.129E-02 0.181E+02 -.581E+02 -.125E+02 -.197E+02 0.657E+02 0.154E+02 0.143E+01 -.761E+01 -.284E+01 0.974E-04 0.399E-04 0.211E-02 -.142E+02 0.258E+02 0.191E+03 0.152E+02 -.317E+02 -.195E+03 -.976E+00 0.594E+01 0.442E+01 0.190E-03 0.189E-02 0.141E-02 -.692E+02 -.400E+01 0.583E+02 0.772E+02 0.358E+01 -.598E+02 -.786E+01 0.374E+00 0.151E+01 -.261E-04 -.781E-04 0.294E-02 -.690E+00 -.363E+01 0.163E+03 -.247E+01 0.429E+01 -.169E+03 0.311E+01 -.599E+00 0.530E+01 0.936E-03 -.170E-03 0.285E-02 -.692E+02 -.400E+01 0.583E+02 0.772E+02 0.358E+01 -.598E+02 -.786E+01 0.374E+00 0.151E+01 -.696E-04 -.113E-03 0.277E-02 -.690E+00 -.363E+01 0.163E+03 -.247E+01 0.429E+01 -.169E+03 0.311E+01 -.599E+00 0.530E+01 0.115E-02 -.333E-03 0.323E-02 0.266E+02 0.364E+02 0.858E+02 -.290E+02 -.412E+02 -.901E+02 0.218E+01 0.465E+01 0.425E+01 0.219E-03 0.327E-03 0.355E-02 -.608E+02 -.409E+02 0.101E+03 0.675E+02 0.454E+02 -.102E+03 -.675E+01 -.439E+01 0.791E+00 -.345E-03 -.163E-03 0.243E-02 0.266E+02 0.364E+02 0.858E+02 -.290E+02 -.412E+02 -.901E+02 0.218E+01 0.465E+01 0.425E+01 0.239E-03 0.382E-03 0.331E-02 -.608E+02 -.409E+02 0.101E+03 0.675E+02 0.454E+02 -.102E+03 -.675E+01 -.439E+01 0.791E+00 -.283E-03 -.120E-03 0.255E-02 0.533E+01 -.162E+02 -.443E+02 -.662E+01 0.203E+02 0.386E+02 0.134E+01 -.394E+01 0.552E+01 0.148E-04 0.746E-04 0.202E-02 0.200E+02 0.797E+02 -.186E+03 -.220E+02 -.877E+02 0.187E+03 0.203E+01 0.798E+01 -.864E+00 0.519E-03 0.782E-03 0.142E-02 0.533E+01 -.162E+02 -.443E+02 -.662E+01 0.203E+02 0.386E+02 0.134E+01 -.394E+01 0.552E+01 0.165E-04 0.631E-04 0.203E-02 0.200E+02 0.797E+02 -.186E+03 -.220E+02 -.877E+02 0.187E+03 0.203E+01 0.798E+01 -.864E+00 0.520E-03 0.783E-03 0.142E-02 -.460E+02 0.178E+02 -.100E+03 0.519E+02 -.221E+02 0.985E+02 -.569E+01 0.428E+01 0.156E+01 -.259E-03 -.102E-03 0.235E-02 -.518E+02 0.372E+01 -.130E+03 0.577E+02 -.343E+01 0.126E+03 -.589E+01 -.327E+00 0.464E+01 -.105E-02 -.285E-04 0.248E-02 -.460E+02 0.178E+02 -.100E+03 0.519E+02 -.221E+02 0.985E+02 -.569E+01 0.428E+01 0.156E+01 -.261E-03 -.110E-03 0.235E-02 -.518E+02 0.372E+01 -.130E+03 0.577E+02 -.343E+01 0.126E+03 -.589E+01 -.327E+00 0.464E+01 -.105E-02 -.305E-04 0.247E-02 0.502E+02 0.171E+02 -.105E+03 -.566E+02 -.210E+02 0.104E+03 0.636E+01 0.386E+01 0.143E+01 -.336E-04 -.131E-04 0.224E-02 0.673E+02 -.175E+02 -.226E+03 -.742E+02 0.192E+02 0.230E+03 0.685E+01 -.161E+01 -.454E+01 0.492E-04 0.151E-03 0.179E-02 0.502E+02 0.171E+02 -.105E+03 -.566E+02 -.210E+02 0.104E+03 0.636E+01 0.386E+01 0.143E+01 -.336E-04 -.449E-05 0.224E-02 0.673E+02 -.175E+02 -.226E+03 -.742E+02 0.192E+02 0.230E+03 0.685E+01 -.161E+01 -.454E+01 0.487E-04 0.152E-03 0.179E-02 -.203E+01 -.205E+02 -.526E+02 0.307E+01 0.247E+02 0.476E+02 -.119E+01 -.427E+01 0.511E+01 0.373E-04 0.382E-03 0.206E-02 0.633E+01 0.446E+02 -.125E+03 -.795E+01 -.502E+02 0.121E+03 0.170E+01 0.559E+01 0.411E+01 -.184E-03 -.141E-03 0.209E-02 -.203E+01 -.205E+02 -.526E+02 0.307E+01 0.247E+02 0.476E+02 -.119E+01 -.427E+01 0.511E+01 0.373E-04 0.394E-03 0.205E-02 0.633E+01 0.446E+02 -.125E+03 -.795E+01 -.502E+02 0.121E+03 0.170E+01 0.559E+01 0.411E+01 -.183E-03 -.143E-03 0.209E-02 0.684E+02 -.127E+01 -.234E+03 -.748E+02 0.112E+01 0.239E+03 0.649E+01 0.156E+00 -.508E+01 0.696E-03 0.211E-04 0.714E-03 0.404E+02 0.178E+01 -.624E+01 -.468E+02 -.222E+01 0.147E+01 0.654E+01 0.353E+00 0.466E+01 -.109E-03 -.535E-04 0.211E-02 0.684E+02 -.127E+01 -.234E+03 -.748E+02 0.112E+01 0.239E+03 0.649E+01 0.156E+00 -.508E+01 0.696E-03 0.211E-04 0.713E-03 0.404E+02 0.178E+01 -.624E+01 -.468E+02 -.222E+01 0.147E+01 0.654E+01 0.353E+00 0.466E+01 -.114E-03 -.452E-04 0.214E-02 -.664E+02 0.211E+02 -.228E+03 0.730E+02 -.239E+02 0.232E+03 -.671E+01 0.281E+01 -.391E+01 -.734E-03 0.275E-03 0.864E-03 -.315E+02 0.158E+02 -.162E+02 0.377E+02 -.179E+02 0.121E+02 -.624E+01 0.207E+01 0.391E+01 0.243E-03 -.467E-04 0.233E-02 -.664E+02 0.211E+02 -.228E+03 0.730E+02 -.239E+02 0.232E+03 -.671E+01 0.281E+01 -.391E+01 -.734E-03 0.275E-03 0.864E-03 -.315E+02 0.158E+02 -.162E+02 0.377E+02 -.179E+02 0.121E+02 -.624E+01 0.207E+01 0.391E+01 0.244E-03 -.512E-04 0.230E-02 ----------------------------------------------------------------------------------------------- -.120E+02 0.733E+02 0.689E+02 -.163E-12 0.924E-13 0.501E-11 0.120E+02 -.733E+02 -.696E+02 -.366E-03 -.117E-01 0.657E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09599 -0.10394 15.11305 -0.018886 -0.043353 0.068463 3.50924 4.84636 15.11305 -0.018886 -0.043353 0.068463 6.78142 9.14299 21.18733 0.003821 -0.086000 0.003901 3.17619 4.19269 21.18733 0.003821 -0.086000 0.003901 3.15181 8.05637 18.84059 0.011378 -0.273407 0.121940 3.87612 1.72684 12.53974 -0.135308 -0.114610 0.176797 6.75704 3.10607 18.84059 0.011378 -0.273407 0.121940 0.27088 6.67714 12.53974 -0.135308 -0.114610 0.176797 0.80294 2.28614 18.77501 -0.212321 0.221640 -0.126160 6.43133 7.70649 12.39976 -0.015295 0.057764 -0.093486 4.40818 7.23644 18.77501 -0.212321 0.221640 -0.126160 2.82610 2.75619 12.39976 -0.015295 0.057764 -0.093486 3.07383 8.65831 20.25635 0.073381 -0.003287 0.006888 3.82990 0.69703 11.53336 0.032540 -0.125854 -0.156650 6.67906 3.70802 20.25635 0.073381 -0.003287 0.006888 0.22466 5.64733 11.53336 0.032540 -0.125854 -0.156650 3.14268 9.12252 17.86489 0.053905 0.051373 -0.067451 3.66024 1.06394 13.94757 0.007550 -0.024524 -0.072241 6.74791 4.17222 17.86489 0.053905 0.051373 -0.067451 0.05500 6.01423 13.94757 0.007550 -0.024524 -0.072241 1.98597 7.11906 18.70926 0.131867 0.211475 -0.103579 5.22585 2.39552 12.62337 0.059537 -0.015894 0.012330 5.59121 2.16877 18.70926 0.131867 0.211475 -0.103579 1.62062 7.34581 12.62337 0.059537 -0.015894 0.012330 1.35924 0.76385 16.36176 0.107000 0.037191 0.016042 5.38869 8.99066 14.34771 -0.301876 0.126831 -0.094926 4.96447 5.71414 16.36176 0.107000 0.037191 0.016042 1.78345 4.04036 14.34771 -0.301876 0.126831 -0.094926 2.26033 4.88464 16.93535 -0.052942 -0.025734 -0.031279 4.83550 4.79738 13.64324 0.142094 0.192609 0.007767 5.86557 -0.06565 16.93535 -0.052942 -0.025734 -0.031279 1.23026 9.74768 13.64324 0.142094 0.192609 0.007767 0.57314 7.85352 15.74983 -0.017574 0.104309 0.061533 6.65352 1.94809 14.71169 0.102140 -0.041219 0.121556 4.17837 2.90322 15.74983 -0.017574 0.104309 0.061533 3.04829 6.89839 14.71169 0.102140 -0.041219 0.121556 1.13687 0.51841 20.61536 -0.228752 0.105184 0.250335 1.17847 8.07245 22.11886 0.081967 -0.054781 0.006613 4.74211 5.46870 20.61536 -0.228752 0.105184 0.250335 4.78370 3.12215 22.11886 0.081967 -0.054781 0.006613 1.63314 5.34996 20.57103 -0.040538 0.090339 0.114932 1.96130 2.68108 22.02186 -0.065029 -0.116473 0.024178 5.23838 0.39966 20.57103 -0.040538 0.090339 0.114932 5.56654 7.63137 22.02186 -0.065029 -0.116473 0.024178 3.14751 5.24934 23.04525 0.044929 0.046014 0.107840 3.26966 3.10482 19.53731 -0.092247 -0.038682 -0.070636 6.75274 0.29904 23.04525 0.044929 0.046014 0.107840 6.87490 8.05511 19.53731 -0.092247 -0.038682 -0.070636 1.15529 1.38268 17.08810 0.015621 -0.032392 0.010108 5.68936 8.45704 13.52738 0.050482 0.053816 -0.063078 4.76052 6.33298 17.08810 0.015621 -0.032392 0.010108 2.08413 3.50675 13.52738 0.050482 0.053816 -0.063078 2.09405 0.20364 16.68279 -0.109324 0.036807 0.022682 4.72347 9.70600 14.05153 0.135269 -0.215331 0.127746 5.69929 5.15394 16.68279 -0.109324 0.036807 0.022682 1.11823 4.75571 14.05153 0.135269 -0.215331 0.127746 1.39815 4.53594 16.63026 0.132901 0.052867 -0.007283 5.70046 5.28853 13.69801 -0.025397 -0.052883 0.035901 5.00338 9.48624 16.63026 0.132901 0.052867 -0.007283 2.09522 0.33824 13.69801 -0.025397 -0.052883 0.035901 2.07039 5.78492 17.26700 -0.090424 0.025552 0.010122 4.98116 3.99819 13.06510 0.014789 -0.012099 -0.001559 5.67563 0.83462 17.26700 -0.090424 0.025552 0.010122 1.37592 8.94848 13.06510 0.014789 -0.012099 -0.001559 1.53744 7.80831 15.55961 0.138247 -0.016536 0.019134 6.13762 2.06223 13.82499 -0.067544 0.048761 -0.047519 5.14267 2.85801 15.55961 0.138247 -0.016536 0.019134 2.53238 7.01252 13.82499 -0.067544 0.048761 -0.047519 0.25929 7.14673 15.08609 -0.200357 -0.113591 -0.007951 0.26110 2.48259 14.60445 -0.004788 0.004860 -0.043933 3.86452 2.19643 15.08609 -0.200357 -0.113591 -0.007951 3.86634 7.43289 14.60445 -0.004788 0.004860 -0.043933 0.95019 1.09161 19.80495 0.024610 0.158037 -0.202392 0.95042 7.12700 22.21160 0.047072 0.041864 -0.160793 4.55543 6.04191 19.80495 0.024610 0.158037 -0.202392 4.55565 2.17671 22.21160 0.047072 0.041864 -0.160793 1.91393 9.83116 20.38989 0.200946 -0.043854 -0.153537 1.95899 8.09753 21.49505 0.015489 -0.042754 -0.026830 5.51916 4.88087 20.38989 0.200946 -0.043854 -0.153537 5.56422 3.14723 21.49505 0.015489 -0.042754 -0.026830 0.80042 4.84616 20.36634 0.024916 -0.077497 0.051814 1.16123 2.86267 22.54185 -0.064288 0.058461 0.031567 4.40565 -0.10413 20.36634 0.024916 -0.077497 0.051814 4.76647 7.81296 22.54185 -0.064288 0.058461 0.031567 1.80249 5.98712 19.79962 -0.129355 -0.069421 0.138267 1.70031 1.89475 21.44745 0.097490 0.048904 0.109722 5.40773 1.03683 19.79962 -0.129355 -0.069421 0.138267 5.30555 6.84504 21.44745 0.097490 0.048904 0.109722 2.39099 5.21515 23.66218 0.103962 -0.001566 -0.009095 2.47452 3.05850 18.95788 0.081297 -0.068457 -0.084983 5.99622 0.26486 23.66218 0.103962 -0.001566 -0.009095 6.07976 8.00879 18.95788 0.081297 -0.068457 -0.084983 0.31998 -0.03861 23.53364 -0.059829 -0.022613 0.074827 0.47085 7.78832 19.02520 -0.003130 -0.041848 -0.107645 3.92522 4.91168 23.53364 -0.059829 -0.022613 0.074827 4.07609 2.83803 19.02520 -0.003130 -0.041848 -0.107645 ----------------------------------------------------------------------------------- total drift: 0.001115 -0.000669 0.007527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0657517245 eV energy without entropy= -504.0447761213 energy(sigma->0) = -504.05526392 d Force = 0.4636267E-02[-0.107E-03, 0.938E-02] d Energy = 0.4643147E-02-0.688E-05 d Force =-0.5553749E+01[-0.551E+01,-0.560E+01] d Ewald =-0.5553785E+01 0.362E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1409486E-01 (-0.1329333E+01) number of electron 319.9999960 magnetization augmentation part 24.2894639 magnetization free energy = -0.498916488660E+03 energy without entropy= -0.498895151966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2603326E-01 (-0.2753586E-01) number of electron 319.9999960 magnetization augmentation part 24.3193159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7896 0.7896 free energy = -0.498942521916E+03 energy without entropy= -0.498924722006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2376988E-02 (-0.1197334E-02) number of electron 319.9999960 magnetization augmentation part 24.2766193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 0.9276 0.4914 free energy = -0.498944898904E+03 energy without entropy= -0.498923923931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5479509E-02 (-0.6696081E-03) number of electron 319.9999960 magnetization augmentation part 24.2890339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 1.7821 1.0645 0.5075 free energy = -0.498939419396E+03 energy without entropy= -0.498918024964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7774139E-02 (-0.1307407E-02) number of electron 319.9999960 magnetization augmentation part 24.3386717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 2.0628 1.0380 0.4253 0.4253 free energy = -0.498947193535E+03 energy without entropy= -0.498936007347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8138821E-02 (-0.8875165E-03) number of electron 319.9999960 magnetization augmentation part 24.2969975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 2.1712 1.0010 0.5742 0.5742 0.2946 free energy = -0.498939054713E+03 energy without entropy= -0.498918188127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7418117E-03 (-0.7045354E-03) number of electron 319.9999960 magnetization augmentation part 24.2855698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.3050 1.0405 1.0405 0.4389 0.4389 0.1654 free energy = -0.498939796525E+03 energy without entropy= -0.498918610721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6626057E-03 (-0.2049194E-03) number of electron 319.9999960 magnetization augmentation part 24.2905553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 2.4659 1.1250 1.1250 0.6587 0.4367 0.4367 0.1588 free energy = -0.498939133919E+03 energy without entropy= -0.498917762738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9834727E-04 (-0.1388149E-04) number of electron 319.9999960 magnetization augmentation part 24.2923297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 2.6493 1.1719 1.1719 0.8195 0.8195 0.4499 0.4499 0.1572 free energy = -0.498939035572E+03 energy without entropy= -0.498917744641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3084305E-04 (-0.2451504E-05) number of electron 319.9999960 magnetization augmentation part 24.2932148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 2.7607 1.8538 1.1352 0.9701 0.9701 0.7518 0.4452 0.4452 0.1573 free energy = -0.498939004729E+03 energy without entropy= -0.498917765663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2446838E-04 (-0.1649878E-05) number of electron 319.9999960 magnetization augmentation part 24.2957700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 2.7314 2.0608 1.1495 0.9751 0.9751 0.8831 0.7847 0.4448 0.4448 0.1573 free energy = -0.498938980261E+03 energy without entropy= -0.498917917900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1194534E-05 (-0.1198320E-05) number of electron 319.9999960 magnetization augmentation part 24.2957700 magnetization free energy = -0.498938981455E+03 energy without entropy= -0.498917922517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4911 2 -41.4910 3 -44.3807 4 -44.3807 5 -99.8596 6 -96.0981 7 -99.8596 8 -96.0985 9 -79.6079 10 -75.8388 11 -79.6079 12 -75.8385 13 -79.7760 14 -75.4517 15 -79.7760 16 -75.4521 17 -79.1905 18 -76.1988 19 -79.1905 20 -76.1989 21 -79.6097 22 -76.0539 23 -79.6097 24 -76.0542 25 -78.4716 26 -77.0092 27 -78.4716 28 -77.0092 29 -78.6671 30 -76.5690 31 -78.6671 32 -76.5691 33 -77.3104 34 -77.5078 35 -77.3105 36 -77.5078 37 -80.4949 38 -80.8940 39 -80.4949 40 -80.8940 41 -80.1667 42 -80.8591 43 -80.1667 44 -80.8591 45 -81.7589 46 -79.8293 47 -81.7589 48 -79.8293 49 -42.4105 50 -39.7089 51 -42.4105 52 -39.7089 53 -42.2174 54 -40.0259 55 -42.2173 56 -40.0259 57 -42.3897 58 -39.9385 59 -42.3897 60 -39.9385 61 -42.4418 62 -39.7421 63 -42.4419 64 -39.7421 65 -41.1231 66 -39.9380 67 -41.1232 68 -39.9379 69 -40.1139 70 -41.2338 71 -40.1140 72 -41.2337 73 -43.3625 74 -44.7557 75 -43.3625 76 -44.7557 77 -43.6875 78 -43.9823 79 -43.6875 80 -43.9823 81 -43.5727 82 -44.9201 83 -43.5727 84 -44.9201 85 -43.1546 86 -43.8240 87 -43.1546 88 -43.8240 89 -45.5762 90 -43.2702 91 -45.5762 92 -43.2702 93 -45.4200 94 -43.0814 95 -45.4200 96 -43.0814 E-fermi : -1.9484 XC(G=0): -4.3542 alpha+bet : -3.1374 Fermi energy: -1.9483997216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2706 2.00000 2 -28.2537 2.00000 3 -26.4293 2.00000 4 -26.4200 2.00000 5 -25.6745 2.00000 6 -25.5914 2.00000 7 -25.5845 2.00000 8 -25.4681 2.00000 9 -25.0885 2.00000 10 -25.0121 2.00000 11 -24.8372 2.00000 12 -24.8084 2.00000 13 -24.5380 2.00000 14 -24.5196 2.00000 15 -24.4963 2.00000 16 -24.4742 2.00000 17 -24.1195 2.00000 18 -24.1121 2.00000 19 -24.0828 2.00000 20 -24.0520 2.00000 21 -23.9428 2.00000 22 -23.8441 2.00000 23 -23.4030 2.00000 24 -23.3797 2.00000 25 -23.1974 2.00000 26 -23.1885 2.00000 27 -22.1856 2.00000 28 -22.1652 2.00000 29 -21.8800 2.00000 30 -21.8706 2.00000 31 -21.5814 2.00000 32 -21.4882 2.00000 33 -21.2601 2.00000 34 -21.1695 2.00000 35 -20.4313 2.00000 36 -20.3978 2.00000 37 -20.3907 2.00000 38 -20.3542 2.00000 39 -20.1964 2.00000 40 -20.1037 2.00000 41 -14.6781 2.00000 42 -14.3022 2.00000 43 -14.2812 2.00000 44 -14.2579 2.00000 45 -13.7481 2.00000 46 -13.4874 2.00000 47 -13.3663 2.00000 48 -13.2439 2.00000 49 -13.1198 2.00000 50 -12.9532 2.00000 51 -12.9249 2.00000 52 -12.6759 2.00000 53 -12.5323 2.00000 54 -12.4807 2.00000 55 -11.8227 2.00000 56 -11.6644 2.00000 57 -11.6440 2.00000 58 -11.4522 2.00000 59 -11.3785 2.00000 60 -11.3759 2.00000 61 -11.2740 2.00000 62 -11.2414 2.00000 63 -11.1036 2.00000 64 -10.9851 2.00000 65 -10.8676 2.00000 66 -10.8561 2.00000 67 -10.6115 2.00000 68 -10.6059 2.00000 69 -10.5505 2.00000 70 -10.4213 2.00000 71 -10.1315 2.00000 72 -10.1300 2.00000 73 -10.0221 2.00000 74 -10.0000 2.00000 75 -9.8855 2.00000 76 -9.8532 2.00000 77 -9.8212 2.00000 78 -9.7815 2.00000 79 -9.6161 2.00000 80 -9.5365 2.00000 81 -9.4918 2.00000 82 -9.4560 2.00000 83 -9.3891 2.00000 84 -9.3668 2.00000 85 -9.2386 2.00000 86 -8.7084 2.00000 87 -8.6868 2.00000 88 -8.5880 2.00000 89 -8.5618 2.00000 90 -8.4645 2.00000 91 -8.4359 2.00000 92 -8.3068 2.00000 93 -8.2056 2.00000 94 -8.1671 2.00000 95 -8.1534 2.00000 96 -8.1441 2.00000 97 -8.1214 2.00000 98 -7.9639 2.00000 99 -7.8947 2.00000 100 -7.8465 2.00000 101 -7.8024 2.00000 102 -7.7812 2.00000 103 -7.7790 2.00000 104 -7.6897 2.00000 105 -7.6605 2.00000 106 -7.6246 2.00000 107 -7.6090 2.00000 108 -7.5893 2.00000 109 -7.5540 2.00000 110 -7.4993 2.00000 111 -7.4157 2.00000 112 -7.3262 2.00000 113 -7.3167 2.00000 114 -7.3080 2.00000 115 -7.0867 2.00000 116 -6.9398 2.00000 117 -6.8269 2.00000 118 -6.8263 2.00000 119 -6.7119 2.00000 120 -6.7073 2.00000 121 -6.6969 2.00000 122 -6.5903 2.00000 123 -6.5436 2.00000 124 -6.4460 2.00000 125 -6.3214 2.00000 126 -6.0893 2.00000 127 -6.0421 2.00000 128 -5.9723 2.00000 129 -5.9014 2.00000 130 -5.8861 2.00000 131 -5.8570 2.00000 132 -5.8178 2.00000 133 -5.5095 2.00000 134 -5.4410 2.00000 135 -5.2813 2.00000 136 -5.2619 2.00000 137 -4.9382 2.00000 138 -4.8995 2.00000 139 -4.8319 2.00000 140 -4.6686 2.00000 141 -4.6121 2.00000 142 -4.4352 2.00000 143 -4.4133 2.00000 144 -4.3921 2.00000 145 -4.2483 2.00000 146 -4.2295 2.00000 147 -3.9901 2.00000 148 -3.9392 2.00000 149 -3.8841 2.00000 150 -3.8624 2.00000 151 -3.7827 2.00000 152 -3.7585 2.00000 153 -3.4510 2.00000 154 -3.4102 2.00000 155 -2.5452 2.00000 156 -2.4572 2.00000 157 -2.2677 2.00000 158 -2.1907 2.00000 159 -2.0152 1.94121 160 -1.9821 1.65886 161 -1.9802 1.63225 162 -0.8773 0.00000 163 -0.0688 0.00000 164 0.0231 0.00000 165 0.6396 0.00000 166 0.9639 0.00000 167 1.2273 0.00000 168 1.4538 0.00000 169 1.5583 0.00000 170 1.6972 0.00000 171 1.9259 0.00000 172 2.0674 0.00000 173 2.2479 0.00000 174 2.3995 0.00000 175 2.4870 0.00000 176 2.6495 0.00000 177 2.7013 0.00000 178 2.8120 0.00000 179 2.9793 0.00000 180 3.0257 0.00000 181 3.0598 0.00000 182 3.1155 0.00000 183 3.1414 0.00000 184 3.2552 0.00000 185 3.3618 0.00000 186 3.4188 0.00000 187 3.5900 0.00000 188 3.6212 0.00000 189 3.7421 0.00000 190 3.7955 0.00000 191 3.8360 0.00000 192 4.0033 0.00000 193 4.0297 0.00000 194 4.0464 0.00000 195 4.1829 0.00000 196 4.1952 0.00000 197 4.2478 0.00000 198 4.2544 0.00000 199 4.3972 0.00000 200 4.4849 0.00000 201 4.5624 0.00000 202 4.7755 0.00000 203 4.8217 0.00000 204 4.8282 0.00000 205 4.8720 0.00000 206 4.9257 0.00000 207 5.1404 0.00000 208 5.1493 0.00000 209 5.2915 0.00000 210 5.3464 0.00000 211 5.3787 0.00000 212 5.3946 0.00000 213 5.4453 0.00000 214 5.5216 0.00000 215 5.6373 0.00000 216 5.6394 0.00000 217 5.6845 0.00000 218 5.7022 0.00000 219 5.7602 0.00000 220 5.7850 0.00000 221 5.8158 0.00000 222 5.8479 0.00000 223 5.9184 0.00000 224 5.9354 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2643 2.00000 2 -28.2558 2.00000 3 -26.4268 2.00000 4 -26.4221 2.00000 5 -25.6647 2.00000 6 -25.6351 2.00000 7 -25.5329 2.00000 8 -25.4867 2.00000 9 -25.0692 2.00000 10 -25.0303 2.00000 11 -24.8566 2.00000 12 -24.8377 2.00000 13 -24.5328 2.00000 14 -24.5236 2.00000 15 -24.5154 2.00000 16 -24.5117 2.00000 17 -24.1488 2.00000 18 -24.1400 2.00000 19 -24.0179 2.00000 20 -24.0006 2.00000 21 -23.8912 2.00000 22 -23.8317 2.00000 23 -23.4030 2.00000 24 -23.3914 2.00000 25 -23.1919 2.00000 26 -23.1869 2.00000 27 -22.1802 2.00000 28 -22.1696 2.00000 29 -21.8941 2.00000 30 -21.8882 2.00000 31 -21.5440 2.00000 32 -21.4956 2.00000 33 -21.2351 2.00000 34 -21.1927 2.00000 35 -20.4246 2.00000 36 -20.4044 2.00000 37 -20.3870 2.00000 38 -20.3723 2.00000 39 -20.1670 2.00000 40 -20.1209 2.00000 41 -14.6533 2.00000 42 -14.4742 2.00000 43 -14.2973 2.00000 44 -14.2870 2.00000 45 -13.6921 2.00000 46 -13.5764 2.00000 47 -13.3474 2.00000 48 -13.2838 2.00000 49 -13.0765 2.00000 50 -12.9705 2.00000 51 -12.8271 2.00000 52 -12.7705 2.00000 53 -12.6289 2.00000 54 -12.4258 2.00000 55 -11.7748 2.00000 56 -11.7647 2.00000 57 -11.4777 2.00000 58 -11.4474 2.00000 59 -11.3480 2.00000 60 -11.2989 2.00000 61 -11.1792 2.00000 62 -11.1326 2.00000 63 -11.0110 2.00000 64 -10.9241 2.00000 65 -10.8450 2.00000 66 -10.7767 2.00000 67 -10.7292 2.00000 68 -10.6758 2.00000 69 -10.5827 2.00000 70 -10.5014 2.00000 71 -10.1508 2.00000 72 -10.1393 2.00000 73 -9.9741 2.00000 74 -9.9685 2.00000 75 -9.8989 2.00000 76 -9.7799 2.00000 77 -9.7349 2.00000 78 -9.7171 2.00000 79 -9.6852 2.00000 80 -9.6274 2.00000 81 -9.4792 2.00000 82 -9.4462 2.00000 83 -9.3931 2.00000 84 -9.3800 2.00000 85 -9.1765 2.00000 86 -8.8815 2.00000 87 -8.6460 2.00000 88 -8.5867 2.00000 89 -8.5606 2.00000 90 -8.4971 2.00000 91 -8.4229 2.00000 92 -8.3071 2.00000 93 -8.2298 2.00000 94 -8.1667 2.00000 95 -8.0979 2.00000 96 -8.0914 2.00000 97 -8.0627 2.00000 98 -8.0155 2.00000 99 -7.9351 2.00000 100 -7.8910 2.00000 101 -7.8714 2.00000 102 -7.8544 2.00000 103 -7.7643 2.00000 104 -7.7402 2.00000 105 -7.7253 2.00000 106 -7.6419 2.00000 107 -7.5721 2.00000 108 -7.5326 2.00000 109 -7.5209 2.00000 110 -7.4671 2.00000 111 -7.4653 2.00000 112 -7.3900 2.00000 113 -7.3220 2.00000 114 -7.3167 2.00000 115 -7.0179 2.00000 116 -6.9634 2.00000 117 -6.8664 2.00000 118 -6.8340 2.00000 119 -6.7021 2.00000 120 -6.6777 2.00000 121 -6.6687 2.00000 122 -6.6154 2.00000 123 -6.4443 2.00000 124 -6.4216 2.00000 125 -6.2493 2.00000 126 -6.1313 2.00000 127 -6.0825 2.00000 128 -6.0760 2.00000 129 -5.9039 2.00000 130 -5.8994 2.00000 131 -5.8903 2.00000 132 -5.8712 2.00000 133 -5.5298 2.00000 134 -5.4812 2.00000 135 -5.2657 2.00000 136 -5.2438 2.00000 137 -4.9597 2.00000 138 -4.9253 2.00000 139 -4.8269 2.00000 140 -4.7723 2.00000 141 -4.5320 2.00000 142 -4.4503 2.00000 143 -4.3864 2.00000 144 -4.3581 2.00000 145 -4.2710 2.00000 146 -4.2697 2.00000 147 -3.9733 2.00000 148 -3.9579 2.00000 149 -3.8626 2.00000 150 -3.8606 2.00000 151 -3.7882 2.00000 152 -3.7775 2.00000 153 -3.4342 2.00000 154 -3.4120 2.00000 155 -2.5163 2.00000 156 -2.4730 2.00000 157 -2.2444 2.00000 158 -2.2068 2.00000 159 -2.0131 1.93260 160 -1.9965 1.82624 161 -1.6297 0.00000 162 -0.8843 0.00000 163 -0.1792 0.00000 164 0.2849 0.00000 165 0.2885 0.00000 166 0.6517 0.00000 167 0.9877 0.00000 168 1.3708 0.00000 169 1.4130 0.00000 170 1.9839 0.00000 171 2.0886 0.00000 172 2.2548 0.00000 173 2.3763 0.00000 174 2.6256 0.00000 175 2.6326 0.00000 176 2.6621 0.00000 177 2.7871 0.00000 178 2.8251 0.00000 179 3.0260 0.00000 180 3.0427 0.00000 181 3.0627 0.00000 182 3.2169 0.00000 183 3.2392 0.00000 184 3.3399 0.00000 185 3.3561 0.00000 186 3.4742 0.00000 187 3.4869 0.00000 188 3.6331 0.00000 189 3.6557 0.00000 190 3.7494 0.00000 191 3.8721 0.00000 192 3.8864 0.00000 193 4.0356 0.00000 194 4.0528 0.00000 195 4.1943 0.00000 196 4.2604 0.00000 197 4.3140 0.00000 198 4.3868 0.00000 199 4.4273 0.00000 200 4.5522 0.00000 201 4.5569 0.00000 202 4.6136 0.00000 203 4.7173 0.00000 204 4.7309 0.00000 205 4.8583 0.00000 206 4.9670 0.00000 207 4.9863 0.00000 208 5.1237 0.00000 209 5.1893 0.00000 210 5.2553 0.00000 211 5.3663 0.00000 212 5.3877 0.00000 213 5.4127 0.00000 214 5.4934 0.00000 215 5.5310 0.00000 216 5.5848 0.00000 217 5.7014 0.00000 218 5.7274 0.00000 219 5.8105 0.00000 220 5.8145 0.00000 221 5.9207 0.00000 222 5.9351 0.00000 223 5.9699 0.00000 224 6.0633 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2622 2.00000 2 -28.2622 2.00000 3 -26.4246 2.00000 4 -26.4246 2.00000 5 -25.6523 2.00000 6 -25.6523 2.00000 7 -25.5084 2.00000 8 -25.5084 2.00000 9 -25.0445 2.00000 10 -25.0445 2.00000 11 -24.8285 2.00000 12 -24.8285 2.00000 13 -24.5290 2.00000 14 -24.5288 2.00000 15 -24.4869 2.00000 16 -24.4869 2.00000 17 -24.1214 2.00000 18 -24.1214 2.00000 19 -24.0655 2.00000 20 -24.0655 2.00000 21 -23.8853 2.00000 22 -23.8853 2.00000 23 -23.3924 2.00000 24 -23.3923 2.00000 25 -23.1935 2.00000 26 -23.1934 2.00000 27 -22.1762 2.00000 28 -22.1761 2.00000 29 -21.8753 2.00000 30 -21.8753 2.00000 31 -21.5334 2.00000 32 -21.5334 2.00000 33 -21.2190 2.00000 34 -21.2190 2.00000 35 -20.4115 2.00000 36 -20.4112 2.00000 37 -20.3721 2.00000 38 -20.3719 2.00000 39 -20.1501 2.00000 40 -20.1500 2.00000 41 -14.5186 2.00000 42 -14.5186 2.00000 43 -14.2921 2.00000 44 -14.2921 2.00000 45 -13.5573 2.00000 46 -13.5573 2.00000 47 -13.2975 2.00000 48 -13.2975 2.00000 49 -12.9517 2.00000 50 -12.9517 2.00000 51 -12.8602 2.00000 52 -12.8602 2.00000 53 -12.6198 2.00000 54 -12.6197 2.00000 55 -11.6296 2.00000 56 -11.6296 2.00000 57 -11.5268 2.00000 58 -11.5268 2.00000 59 -11.4321 2.00000 60 -11.4321 2.00000 61 -11.2778 2.00000 62 -11.2778 2.00000 63 -10.9484 2.00000 64 -10.9484 2.00000 65 -10.7963 2.00000 66 -10.7962 2.00000 67 -10.7100 2.00000 68 -10.7099 2.00000 69 -10.6324 2.00000 70 -10.6324 2.00000 71 -10.1143 2.00000 72 -10.1143 2.00000 73 -10.0261 2.00000 74 -10.0260 2.00000 75 -9.8397 2.00000 76 -9.8397 2.00000 77 -9.6313 2.00000 78 -9.6312 2.00000 79 -9.5812 2.00000 80 -9.5812 2.00000 81 -9.5104 2.00000 82 -9.5104 2.00000 83 -9.4510 2.00000 84 -9.4510 2.00000 85 -9.0460 2.00000 86 -9.0460 2.00000 87 -8.6041 2.00000 88 -8.6041 2.00000 89 -8.4910 2.00000 90 -8.4910 2.00000 91 -8.3032 2.00000 92 -8.3032 2.00000 93 -8.2558 2.00000 94 -8.2558 2.00000 95 -8.1039 2.00000 96 -8.1039 2.00000 97 -8.0255 2.00000 98 -8.0255 2.00000 99 -7.8857 2.00000 100 -7.8857 2.00000 101 -7.8161 2.00000 102 -7.8161 2.00000 103 -7.6982 2.00000 104 -7.6982 2.00000 105 -7.6215 2.00000 106 -7.6214 2.00000 107 -7.5920 2.00000 108 -7.5920 2.00000 109 -7.5356 2.00000 110 -7.5356 2.00000 111 -7.3827 2.00000 112 -7.3827 2.00000 113 -7.3363 2.00000 114 -7.3363 2.00000 115 -7.0800 2.00000 116 -7.0799 2.00000 117 -6.8325 2.00000 118 -6.8324 2.00000 119 -6.6798 2.00000 120 -6.6797 2.00000 121 -6.6675 2.00000 122 -6.6674 2.00000 123 -6.4680 2.00000 124 -6.4679 2.00000 125 -6.1676 2.00000 126 -6.1676 2.00000 127 -6.0255 2.00000 128 -6.0255 2.00000 129 -5.8897 2.00000 130 -5.8897 2.00000 131 -5.8419 2.00000 132 -5.8418 2.00000 133 -5.4681 2.00000 134 -5.4681 2.00000 135 -5.2795 2.00000 136 -5.2795 2.00000 137 -4.9199 2.00000 138 -4.9199 2.00000 139 -4.7251 2.00000 140 -4.7250 2.00000 141 -4.5204 2.00000 142 -4.5203 2.00000 143 -4.4114 2.00000 144 -4.4113 2.00000 145 -4.2645 2.00000 146 -4.2644 2.00000 147 -3.9619 2.00000 148 -3.9618 2.00000 149 -3.8533 2.00000 150 -3.8531 2.00000 151 -3.7935 2.00000 152 -3.7934 2.00000 153 -3.4270 2.00000 154 -3.4269 2.00000 155 -2.4967 2.00000 156 -2.4966 2.00000 157 -2.2284 2.00000 158 -2.2283 2.00000 159 -2.0022 1.87221 160 -2.0020 1.87078 161 -1.5895 0.00000 162 -1.5895 0.00000 163 0.4106 0.00000 164 0.4106 0.00000 165 0.7481 0.00000 166 0.7481 0.00000 167 1.2716 0.00000 168 1.2716 0.00000 169 1.4286 0.00000 170 1.4286 0.00000 171 1.7585 0.00000 172 1.7585 0.00000 173 2.4105 0.00000 174 2.4106 0.00000 175 2.6075 0.00000 176 2.6075 0.00000 177 2.8167 0.00000 178 2.8167 0.00000 179 3.0006 0.00000 180 3.0006 0.00000 181 3.1452 0.00000 182 3.1452 0.00000 183 3.2402 0.00000 184 3.2402 0.00000 185 3.4691 0.00000 186 3.4691 0.00000 187 3.5867 0.00000 188 3.5867 0.00000 189 3.7610 0.00000 190 3.7611 0.00000 191 3.9068 0.00000 192 3.9068 0.00000 193 4.1103 0.00000 194 4.1104 0.00000 195 4.2759 0.00000 196 4.2759 0.00000 197 4.3652 0.00000 198 4.3653 0.00000 199 4.5024 0.00000 200 4.5024 0.00000 201 4.6254 0.00000 202 4.6255 0.00000 203 4.7307 0.00000 204 4.7308 0.00000 205 4.8588 0.00000 206 4.8588 0.00000 207 5.0814 0.00000 208 5.0815 0.00000 209 5.1556 0.00000 210 5.1557 0.00000 211 5.3025 0.00000 212 5.3027 0.00000 213 5.3649 0.00000 214 5.3649 0.00000 215 5.5580 0.00000 216 5.5580 0.00000 217 5.6709 0.00000 218 5.6709 0.00000 219 5.7238 0.00000 220 5.7239 0.00000 221 5.8566 0.00000 222 5.8567 0.00000 223 5.9758 0.00000 224 5.9759 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2610 2.00000 2 -28.2591 2.00000 3 -26.4245 2.00000 4 -26.4244 2.00000 5 -25.6794 2.00000 6 -25.6081 2.00000 7 -25.5510 2.00000 8 -25.4846 2.00000 9 -25.0744 2.00000 10 -25.0079 2.00000 11 -24.8982 2.00000 12 -24.7926 2.00000 13 -24.5431 2.00000 14 -24.5285 2.00000 15 -24.5279 2.00000 16 -24.5066 2.00000 17 -24.1475 2.00000 18 -24.1415 2.00000 19 -24.0306 2.00000 20 -23.9805 2.00000 21 -23.8852 2.00000 22 -23.8393 2.00000 23 -23.3992 2.00000 24 -23.3948 2.00000 25 -23.1946 2.00000 26 -23.1845 2.00000 27 -22.1765 2.00000 28 -22.1741 2.00000 29 -21.8965 2.00000 30 -21.8880 2.00000 31 -21.5383 2.00000 32 -21.4904 2.00000 33 -21.2502 2.00000 34 -21.1854 2.00000 35 -20.4272 2.00000 36 -20.4050 2.00000 37 -20.3829 2.00000 38 -20.3762 2.00000 39 -20.1565 2.00000 40 -20.1284 2.00000 41 -14.6492 2.00000 42 -14.4857 2.00000 43 -14.3011 2.00000 44 -14.2847 2.00000 45 -13.7581 2.00000 46 -13.4382 2.00000 47 -13.3300 2.00000 48 -13.3071 2.00000 49 -13.0482 2.00000 50 -12.9532 2.00000 51 -12.8494 2.00000 52 -12.8362 2.00000 53 -12.5916 2.00000 54 -12.5809 2.00000 55 -11.6799 2.00000 56 -11.5936 2.00000 57 -11.5216 2.00000 58 -11.5014 2.00000 59 -11.4237 2.00000 60 -11.3010 2.00000 61 -11.1561 2.00000 62 -11.1527 2.00000 63 -10.9668 2.00000 64 -10.9132 2.00000 65 -10.8584 2.00000 66 -10.7749 2.00000 67 -10.7191 2.00000 68 -10.6616 2.00000 69 -10.6427 2.00000 70 -10.5347 2.00000 71 -10.1381 2.00000 72 -10.1039 2.00000 73 -9.9889 2.00000 74 -9.9800 2.00000 75 -9.8690 2.00000 76 -9.8122 2.00000 77 -9.7520 2.00000 78 -9.6727 2.00000 79 -9.6652 2.00000 80 -9.5580 2.00000 81 -9.5306 2.00000 82 -9.4481 2.00000 83 -9.4102 2.00000 84 -9.3800 2.00000 85 -9.1042 2.00000 86 -9.0852 2.00000 87 -8.6549 2.00000 88 -8.5710 2.00000 89 -8.5302 2.00000 90 -8.4997 2.00000 91 -8.3744 2.00000 92 -8.3496 2.00000 93 -8.1751 2.00000 94 -8.1650 2.00000 95 -8.1542 2.00000 96 -8.0713 2.00000 97 -8.0470 2.00000 98 -8.0147 2.00000 99 -7.9652 2.00000 100 -7.8985 2.00000 101 -7.8448 2.00000 102 -7.8248 2.00000 103 -7.7136 2.00000 104 -7.7061 2.00000 105 -7.6662 2.00000 106 -7.6132 2.00000 107 -7.5692 2.00000 108 -7.5634 2.00000 109 -7.5319 2.00000 110 -7.4727 2.00000 111 -7.4333 2.00000 112 -7.3972 2.00000 113 -7.3586 2.00000 114 -7.3134 2.00000 115 -7.1345 2.00000 116 -7.0379 2.00000 117 -6.9149 2.00000 118 -6.7715 2.00000 119 -6.6848 2.00000 120 -6.6665 2.00000 121 -6.6548 2.00000 122 -6.6352 2.00000 123 -6.4691 2.00000 124 -6.3294 2.00000 125 -6.2136 2.00000 126 -6.1915 2.00000 127 -6.1110 2.00000 128 -6.0800 2.00000 129 -5.9318 2.00000 130 -5.9035 2.00000 131 -5.8651 2.00000 132 -5.8597 2.00000 133 -5.5625 2.00000 134 -5.4364 2.00000 135 -5.2489 2.00000 136 -5.2465 2.00000 137 -4.9601 2.00000 138 -4.9170 2.00000 139 -4.8296 2.00000 140 -4.7516 2.00000 141 -4.5195 2.00000 142 -4.4889 2.00000 143 -4.3914 2.00000 144 -4.3675 2.00000 145 -4.2776 2.00000 146 -4.2490 2.00000 147 -3.9736 2.00000 148 -3.9493 2.00000 149 -3.8773 2.00000 150 -3.8472 2.00000 151 -3.8043 2.00000 152 -3.7827 2.00000 153 -3.4306 2.00000 154 -3.4074 2.00000 155 -2.5310 2.00000 156 -2.4682 2.00000 157 -2.2425 2.00000 158 -2.2010 2.00000 159 -2.0076 1.90598 160 -1.9990 1.84753 161 -1.2982 0.00000 162 -1.2920 0.00000 163 -0.2518 0.00000 164 -0.1167 0.00000 165 0.7722 0.00000 166 0.8690 0.00000 167 1.1904 0.00000 168 1.4888 0.00000 169 1.6649 0.00000 170 1.7296 0.00000 171 1.9196 0.00000 172 1.9714 0.00000 173 2.4529 0.00000 174 2.5319 0.00000 175 2.5841 0.00000 176 2.6190 0.00000 177 2.7391 0.00000 178 2.7882 0.00000 179 2.9164 0.00000 180 3.0046 0.00000 181 3.1178 0.00000 182 3.2473 0.00000 183 3.2750 0.00000 184 3.3134 0.00000 185 3.3356 0.00000 186 3.3734 0.00000 187 3.5795 0.00000 188 3.5953 0.00000 189 3.6566 0.00000 190 3.7962 0.00000 191 3.8832 0.00000 192 3.8958 0.00000 193 3.9859 0.00000 194 4.0858 0.00000 195 4.1834 0.00000 196 4.2147 0.00000 197 4.3058 0.00000 198 4.3618 0.00000 199 4.5127 0.00000 200 4.5913 0.00000 201 4.6964 0.00000 202 4.7168 0.00000 203 4.8152 0.00000 204 4.8219 0.00000 205 4.9372 0.00000 206 5.0259 0.00000 207 5.0344 0.00000 208 5.1307 0.00000 209 5.1479 0.00000 210 5.1842 0.00000 211 5.2666 0.00000 212 5.3473 0.00000 213 5.4768 0.00000 214 5.5000 0.00000 215 5.5541 0.00000 216 5.5913 0.00000 217 5.6169 0.00000 218 5.6555 0.00000 219 5.6934 0.00000 220 5.7637 0.00000 221 5.8132 0.00000 222 5.8856 0.00000 223 5.9212 0.00000 224 6.0130 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.001 0.002 -0.001 0.002 0.006 -0.003 9.681 30.949 0.003 0.010 -0.006 0.006 0.022 -0.011 0.001 0.003 6.919 0.001 -0.000 10.352 0.001 -0.001 0.002 0.010 0.001 6.920 0.001 0.001 10.353 0.002 -0.001 -0.006 -0.000 0.001 6.919 -0.001 0.002 10.351 0.002 0.006 10.352 0.001 -0.001 14.568 0.002 -0.001 0.006 0.022 0.001 10.353 0.002 0.002 14.570 0.003 -0.003 -0.011 -0.001 0.002 10.351 -0.001 0.003 14.566 -0.000 -0.001 -0.003 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.008 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.002 0.000 -0.004 0.008 0.000 -0.005 0.010 -0.001 -0.002 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 -0.009 -0.038 0.017 0.001 0.005 -0.003 0.009 0.006 -0.009 -0.011 0.018 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.002 0.005 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.007 -0.038 0.001 0.002 0.099 -0.006 -0.000 -0.011 0.001 -0.002 0.001 0.000 0.017 -0.010 0.017 -0.001 0.005 -0.006 0.116 -0.001 0.001 -0.013 -0.010 -0.000 0.010 -0.019 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.009 0.000 0.003 0.000 0.010 -0.000 0.000 -0.001 0.002 0.002 0.018 -0.012 0.008 -0.011 0.001 -0.001 0.017 -0.019 0.000 -0.002 0.002 0.010 0.004 -0.012 0.041 -0.005 0.018 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289712 Edisp (eV): -5.16334 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78188.25862 78186.92814-84732.95440 -161.12250 603.13149 12.87635 Hartree 82938.34542 83183.41258-77206.51256 -76.04598 294.04892 43.28878 E(xc) -1469.72674 -1471.03343 -1472.67461 -0.65229 1.57421 -0.28712 Local ************************157613.44775 221.36816 -821.52044 -69.99425 n-local -843.96682 -839.99243 -851.70133 -0.75762 2.98426 0.89267 augment 204.54843 213.86490 217.62932 0.90627 -5.00802 1.00684 Kinetic 6031.83070 6153.45200 6224.81256 15.41584 -74.12981 14.09588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63660 -6.65061 -5.71060 0.06821 0.08461 -0.03676 ------------------------------------------------------------------------------------- Total 2.38185 -0.25182 -0.92521 -0.81990 1.16523 1.84240 in kB 2.05601 -0.21738 -0.79864 -0.70774 1.00583 1.59036 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.380E+01 -.460E+01 0.147E+03 -.319E+01 0.426E+01 -.148E+03 -.603E+00 0.311E+00 0.130E+01 -.155E-03 0.656E-03 0.365E-02 0.380E+01 -.460E+01 0.147E+03 -.319E+01 0.426E+01 -.148E+03 -.603E+00 0.311E+00 0.130E+01 0.541E-04 -.542E-03 0.343E-02 0.572E+01 -.253E+01 -.280E+03 -.594E+01 0.216E+01 0.278E+03 0.205E+00 0.350E+00 0.149E+01 -.549E-04 0.247E-04 0.229E-02 0.572E+01 -.253E+01 -.280E+03 -.594E+01 0.216E+01 0.278E+03 0.205E+00 0.350E+00 0.149E+01 -.535E-04 0.756E-05 0.228E-02 -.169E+01 -.134E+02 -.281E+03 0.167E+01 0.157E+02 0.277E+03 -.628E-01 -.224E+01 0.463E+01 -.253E-03 0.596E-04 0.873E-02 0.311E+01 0.967E+01 0.990E+03 -.472E+01 -.117E+02 -.996E+03 0.159E+01 0.186E+01 0.598E+01 0.108E-04 0.542E-03 0.455E-02 -.169E+01 -.134E+02 -.281E+03 0.167E+01 0.157E+02 0.277E+03 -.628E-01 -.224E+01 0.463E+01 -.279E-03 -.738E-04 0.853E-02 0.311E+01 0.967E+01 0.990E+03 -.472E+01 -.117E+02 -.996E+03 0.159E+01 0.186E+01 0.598E+01 -.349E-04 0.451E-03 0.128E-01 -.192E+03 0.107E+03 -.229E+03 0.227E+03 -.128E+03 0.224E+03 -.360E+02 0.210E+02 0.532E+01 0.702E-03 -.566E-03 0.841E-02 0.213E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.318E+02 -.304E+02 0.122E+02 -.483E-02 0.762E-02 0.410E-02 -.192E+03 0.107E+03 -.229E+03 0.227E+03 -.128E+03 0.224E+03 -.360E+02 0.210E+02 0.532E+01 0.675E-03 -.554E-03 0.865E-02 0.213E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.318E+02 -.304E+02 0.122E+02 0.169E-02 -.163E-02 0.366E-02 -.191E+02 -.895E+02 -.833E+03 0.206E+02 0.102E+03 0.868E+03 -.146E+01 -.121E+02 -.342E+02 -.343E-04 0.332E-03 0.777E-02 0.708E+01 0.215E+03 0.127E+04 -.864E+01 -.253E+03 -.131E+04 0.159E+01 0.377E+02 0.380E+02 0.409E-04 0.365E-02 0.895E-03 -.191E+02 -.895E+02 -.833E+03 0.206E+02 0.102E+03 0.868E+03 -.146E+01 -.121E+02 -.342E+02 -.444E-04 0.253E-03 0.772E-02 0.708E+01 0.215E+03 0.127E+04 -.864E+01 -.253E+03 -.131E+04 0.159E+01 0.377E+02 0.380E+02 -.362E-03 -.637E-02 -.493E-02 -.505E+01 -.194E+03 0.831E+02 0.585E+01 0.231E+03 -.116E+03 -.759E+00 -.374E+02 0.333E+02 -.146E-03 -.274E-03 0.835E-02 0.571E+02 0.121E+03 0.507E+03 -.634E+02 -.136E+03 -.477E+03 0.627E+01 0.150E+02 -.297E+02 0.151E-03 0.192E-02 0.728E-02 -.505E+01 -.194E+03 0.831E+02 0.585E+01 0.231E+03 -.116E+03 -.759E+00 -.374E+02 0.333E+02 -.220E-03 -.725E-03 0.826E-02 0.571E+02 0.121E+03 0.507E+03 -.634E+02 -.136E+03 -.477E+03 0.627E+01 0.150E+02 -.297E+02 -.129E-02 -.378E-02 0.175E-01 0.176E+03 0.125E+03 -.202E+03 -.208E+03 -.150E+03 0.193E+03 0.320E+02 0.254E+02 0.911E+01 -.325E-03 -.543E-03 0.887E-02 -.254E+03 -.876E+02 0.103E+04 0.291E+03 0.105E+03 -.104E+04 -.370E+02 -.174E+02 0.636E+01 -.190E-02 -.948E-03 0.423E-02 0.176E+03 0.125E+03 -.202E+03 -.208E+03 -.150E+03 0.193E+03 0.320E+02 0.254E+02 0.911E+01 -.369E-03 -.553E-03 0.858E-02 -.254E+03 -.876E+02 0.103E+04 0.291E+03 0.105E+03 -.104E+04 -.370E+02 -.174E+02 0.636E+01 0.602E-02 0.463E-02 0.616E-02 -.238E+02 -.247E+02 0.233E+03 0.102E+02 0.257E+02 -.270E+03 0.137E+02 -.941E+00 0.371E+02 -.255E-03 0.437E-03 0.103E-01 0.305E+02 0.373E+02 0.562E+03 -.251E+02 -.464E+02 -.534E+03 -.550E+01 0.891E+01 -.279E+02 -.115E-02 0.256E-02 0.117E-01 -.238E+02 -.247E+02 0.233E+03 0.102E+02 0.257E+02 -.270E+03 0.137E+02 -.941E+00 0.371E+02 -.640E-03 -.713E-03 0.109E-01 0.305E+02 0.373E+02 0.562E+03 -.251E+02 -.464E+02 -.534E+03 -.550E+01 0.891E+01 -.279E+02 0.196E-02 -.322E-02 0.104E-01 -.268E+02 0.459E+02 0.757E+02 0.635E+02 -.670E+02 -.731E+02 -.368E+02 0.211E+02 -.268E+01 0.424E-03 -.491E-03 0.105E-01 0.459E+02 -.634E+02 0.784E+03 -.730E+02 0.734E+02 -.776E+03 0.270E+02 -.988E+01 -.808E+01 -.264E-02 -.355E-02 0.913E-02 -.268E+02 0.459E+02 0.757E+02 0.635E+02 -.670E+02 -.731E+02 -.368E+02 0.211E+02 -.268E+01 0.149E-03 0.468E-03 0.105E-01 0.459E+02 -.634E+02 0.784E+03 -.730E+02 0.734E+02 -.776E+03 0.270E+02 -.988E+01 -.808E+01 0.301E-03 0.514E-02 0.886E-02 0.455E+02 -.156E+02 0.204E+03 -.680E+02 0.311E+02 -.177E+03 0.225E+02 -.155E+02 -.268E+02 -.146E-03 0.454E-03 0.134E-01 -.483E+02 -.653E+01 0.499E+03 0.333E+02 -.102E+02 -.474E+03 0.150E+02 0.167E+02 -.249E+02 -.399E-03 0.102E-03 0.944E-02 0.455E+02 -.155E+02 0.204E+03 -.680E+02 0.311E+02 -.177E+03 0.225E+02 -.155E+02 -.268E+02 -.282E-03 -.497E-03 0.979E-02 -.483E+02 -.653E+01 0.499E+03 0.333E+02 -.102E+02 -.474E+03 0.150E+02 0.167E+02 -.249E+02 0.180E-02 -.578E-03 0.130E-01 0.114E+01 -.819E+01 -.755E+03 -.162E+02 0.114E+02 0.782E+03 0.150E+02 -.304E+01 -.273E+02 0.227E-03 0.643E-06 0.732E-02 -.130E+02 0.445E+01 -.108E+04 0.109E+01 0.265E+02 0.110E+04 0.121E+02 -.309E+02 -.193E+02 -.325E-03 -.122E-02 0.752E-02 0.114E+01 -.819E+01 -.755E+03 -.162E+02 0.114E+02 0.782E+03 0.150E+02 -.304E+01 -.273E+02 0.216E-03 -.605E-04 0.735E-02 -.130E+02 0.445E+01 -.108E+04 0.109E+01 0.265E+02 0.110E+04 0.121E+02 -.309E+02 -.193E+02 -.331E-03 -.123E-02 0.749E-02 0.135E+02 -.594E+01 -.769E+03 0.237E+01 0.813E+01 0.796E+03 -.159E+02 -.210E+01 -.269E+02 -.339E-03 0.316E-03 0.810E-02 -.247E+02 0.589E+01 -.104E+04 0.595E+02 0.622E+01 0.104E+04 -.349E+02 -.121E+02 -.814E+00 -.362E-03 0.713E-03 0.645E-02 0.135E+02 -.594E+01 -.769E+03 0.237E+01 0.813E+01 0.796E+03 -.159E+02 -.210E+01 -.269E+02 -.351E-03 0.384E-03 0.806E-02 -.247E+02 0.589E+01 -.104E+04 0.595E+02 0.622E+01 0.104E+04 -.349E+02 -.121E+02 -.814E+00 -.364E-03 0.726E-03 0.648E-02 0.165E+02 -.547E+02 -.108E+04 -.159E+02 0.733E+02 0.104E+04 -.519E+00 -.185E+02 0.377E+02 -.170E-02 -.878E-03 0.543E-02 0.712E+01 0.101E+02 -.455E+03 -.643E+01 -.525E+01 0.484E+03 -.771E+00 -.490E+01 -.291E+02 0.188E-03 0.121E-04 0.838E-02 0.165E+02 -.547E+02 -.108E+04 -.159E+02 0.733E+02 0.104E+04 -.519E+00 -.185E+02 0.377E+02 -.170E-02 -.863E-03 0.543E-02 0.712E+01 0.101E+02 -.455E+03 -.643E+01 -.525E+01 0.484E+03 -.771E+00 -.490E+01 -.291E+02 0.179E-03 0.942E-04 0.854E-02 0.641E+01 -.448E+02 -.323E+02 -.825E+01 0.502E+02 0.384E+02 0.187E+01 -.537E+01 -.605E+01 -.118E-04 0.533E-04 0.158E-02 0.382E+01 0.215E+02 0.170E+03 -.193E+01 -.248E+02 -.175E+03 -.188E+01 0.339E+01 0.508E+01 -.101E-02 0.106E-02 0.235E-02 0.641E+01 -.448E+02 -.323E+02 -.825E+01 0.502E+02 0.384E+02 0.187E+01 -.537E+01 -.605E+01 -.405E-04 -.246E-04 0.168E-02 0.382E+01 0.215E+02 0.170E+03 -.193E+01 -.248E+02 -.175E+03 -.188E+01 0.339E+01 0.508E+01 0.200E-03 -.385E-03 0.152E-02 -.546E+02 0.328E+02 0.766E+01 0.607E+02 -.376E+02 -.502E+01 -.617E+01 0.483E+01 -.260E+01 0.345E-04 0.560E-04 0.165E-02 0.346E+02 -.206E+02 0.125E+03 -.392E+02 0.253E+02 -.127E+03 0.456E+01 -.482E+01 0.191E+01 -.118E-03 0.440E-03 0.151E-02 -.546E+02 0.328E+02 0.766E+01 0.607E+02 -.376E+02 -.502E+01 -.617E+01 0.483E+01 -.260E+01 -.274E-04 -.122E-03 0.171E-02 0.346E+02 -.206E+02 0.125E+03 -.392E+02 0.253E+02 -.127E+03 0.456E+01 -.482E+01 0.191E+01 0.287E-03 -.797E-03 0.213E-02 0.653E+02 0.285E+02 0.496E+02 -.724E+02 -.316E+02 -.523E+02 0.718E+01 0.315E+01 0.267E+01 0.488E-04 -.102E-03 0.167E-02 -.395E+02 -.256E+02 0.120E+03 0.461E+02 0.295E+02 -.120E+03 -.652E+01 -.383E+01 -.478E+00 -.546E-03 -.662E-03 0.196E-02 0.653E+02 0.285E+02 0.496E+02 -.724E+02 -.316E+02 -.523E+02 0.718E+01 0.315E+01 0.267E+01 -.467E-05 0.992E-04 0.165E-02 -.395E+02 -.256E+02 0.120E+03 0.461E+02 0.295E+02 -.120E+03 -.652E+01 -.383E+01 -.478E+00 0.331E-03 0.636E-03 0.130E-02 0.185E+02 -.579E+02 -.129E+02 -.201E+02 0.655E+02 0.158E+02 0.148E+01 -.758E+01 -.288E+01 0.156E-04 -.431E-04 0.163E-02 -.136E+02 0.257E+02 0.191E+03 0.145E+02 -.315E+02 -.195E+03 -.919E+00 0.589E+01 0.442E+01 -.380E-03 -.516E-03 0.112E-02 0.185E+02 -.579E+02 -.129E+02 -.201E+02 0.655E+02 0.158E+02 0.148E+01 -.758E+01 -.288E+01 -.189E-04 0.521E-04 0.154E-02 -.136E+02 0.257E+02 0.191E+03 0.145E+02 -.315E+02 -.195E+03 -.919E+00 0.589E+01 0.442E+01 0.361E-03 0.170E-02 0.120E-02 -.693E+02 -.375E+01 0.575E+02 0.773E+02 0.331E+01 -.590E+02 -.786E+01 0.402E+00 0.145E+01 -.154E-04 0.726E-04 0.223E-02 -.462E+00 -.389E+01 0.162E+03 -.269E+01 0.455E+01 -.168E+03 0.311E+01 -.614E+00 0.524E+01 -.807E-05 -.627E-04 0.143E-02 -.693E+02 -.375E+01 0.575E+02 0.773E+02 0.331E+01 -.590E+02 -.786E+01 0.402E+00 0.145E+01 -.169E-03 -.104E-03 0.162E-02 -.463E+00 -.389E+01 0.162E+03 -.269E+01 0.455E+01 -.168E+03 0.311E+01 -.614E+00 0.524E+01 0.108E-02 -.199E-03 0.266E-02 0.266E+02 0.360E+02 0.855E+02 -.289E+02 -.407E+02 -.897E+02 0.216E+01 0.459E+01 0.418E+01 -.290E-04 0.491E-04 0.262E-02 -.608E+02 -.411E+02 0.101E+03 0.676E+02 0.456E+02 -.102E+03 -.677E+01 -.443E+01 0.827E+00 -.333E-04 -.112E-03 0.154E-02 0.266E+02 0.360E+02 0.855E+02 -.289E+02 -.407E+02 -.897E+02 0.216E+01 0.459E+01 0.418E+01 0.193E-04 0.816E-04 0.159E-02 -.608E+02 -.411E+02 0.101E+03 0.676E+02 0.456E+02 -.102E+03 -.677E+01 -.443E+01 0.827E+00 0.436E-04 0.460E-04 0.195E-02 0.438E+01 -.157E+02 -.442E+02 -.560E+01 0.197E+02 0.387E+02 0.124E+01 -.385E+01 0.544E+01 0.187E-04 -.319E-04 0.136E-02 0.197E+02 0.800E+02 -.186E+03 -.217E+02 -.882E+02 0.187E+03 0.199E+01 0.806E+01 -.909E+00 0.115E-03 0.182E-03 0.877E-03 0.438E+01 -.157E+02 -.442E+02 -.560E+01 0.197E+02 0.387E+02 0.124E+01 -.385E+01 0.544E+01 0.168E-04 -.451E-04 0.137E-02 0.197E+02 0.800E+02 -.186E+03 -.217E+02 -.882E+02 0.187E+03 0.199E+01 0.806E+01 -.909E+00 0.114E-03 0.182E-03 0.873E-03 -.460E+02 0.171E+02 -.100E+03 0.518E+02 -.213E+02 0.987E+02 -.563E+01 0.419E+01 0.154E+01 -.616E-04 0.506E-04 0.129E-02 -.506E+02 0.409E+01 -.131E+03 0.563E+02 -.379E+01 0.126E+03 -.578E+01 -.309E+00 0.457E+01 -.116E-03 -.869E-04 0.117E-02 -.460E+02 0.171E+02 -.100E+03 0.518E+02 -.213E+02 0.987E+02 -.563E+01 0.419E+01 0.154E+01 -.638E-04 0.368E-04 0.129E-02 -.506E+02 0.409E+01 -.131E+03 0.563E+02 -.379E+01 0.126E+03 -.578E+01 -.309E+00 0.457E+01 -.117E-03 -.908E-04 0.116E-02 0.504E+02 0.173E+02 -.105E+03 -.569E+02 -.213E+02 0.104E+03 0.639E+01 0.389E+01 0.146E+01 0.135E-03 0.101E-03 0.135E-02 0.670E+02 -.179E+02 -.226E+03 -.739E+02 0.196E+02 0.230E+03 0.681E+01 -.165E+01 -.453E+01 0.264E-03 0.304E-04 0.569E-03 0.504E+02 0.173E+02 -.105E+03 -.569E+02 -.213E+02 0.104E+03 0.639E+01 0.389E+01 0.146E+01 0.133E-03 0.115E-03 0.134E-02 0.670E+02 -.179E+02 -.226E+03 -.739E+02 0.196E+02 0.230E+03 0.681E+01 -.165E+01 -.453E+01 0.264E-03 0.318E-04 0.572E-03 -.201E+01 -.209E+02 -.523E+02 0.307E+01 0.252E+02 0.472E+02 -.118E+01 -.432E+01 0.516E+01 -.477E-04 -.488E-04 0.144E-02 0.621E+01 0.452E+02 -.125E+03 -.791E+01 -.509E+02 0.120E+03 0.171E+01 0.569E+01 0.417E+01 0.527E-04 0.171E-03 0.116E-02 -.201E+01 -.209E+02 -.523E+02 0.307E+01 0.252E+02 0.472E+02 -.118E+01 -.432E+01 0.516E+01 -.507E-04 -.352E-04 0.142E-02 0.621E+01 0.452E+02 -.125E+03 -.791E+01 -.509E+02 0.120E+03 0.171E+01 0.569E+01 0.417E+01 0.519E-04 0.170E-03 0.117E-02 0.686E+02 -.155E+01 -.234E+03 -.750E+02 0.144E+01 0.239E+03 0.651E+01 0.125E+00 -.506E+01 0.396E-03 -.295E-04 -.941E-04 0.403E+02 0.163E+01 -.544E+01 -.467E+02 -.204E+01 0.620E+00 0.653E+01 0.336E+00 0.471E+01 0.169E-04 0.159E-04 0.135E-02 0.686E+02 -.155E+01 -.234E+03 -.750E+02 0.144E+01 0.239E+03 0.651E+01 0.125E+00 -.506E+01 0.395E-03 -.284E-04 -.942E-04 0.403E+02 0.163E+01 -.544E+01 -.467E+02 -.204E+01 0.620E+00 0.653E+01 0.336E+00 0.471E+01 0.130E-04 0.360E-04 0.139E-02 -.661E+02 0.222E+02 -.228E+03 0.728E+02 -.251E+02 0.232E+03 -.669E+01 0.290E+01 -.392E+01 -.505E-03 0.768E-04 0.116E-03 -.313E+02 0.158E+02 -.161E+02 0.376E+02 -.179E+02 0.120E+02 -.623E+01 0.207E+01 0.390E+01 0.262E-05 -.137E-04 0.142E-02 -.661E+02 0.222E+02 -.228E+03 0.728E+02 -.251E+02 0.232E+03 -.669E+01 0.290E+01 -.392E+01 -.505E-03 0.755E-04 0.116E-03 -.313E+02 0.158E+02 -.161E+02 0.376E+02 -.179E+02 0.120E+02 -.623E+01 0.207E+01 0.390E+01 0.207E-05 -.286E-04 0.138E-02 ----------------------------------------------------------------------------------------------- -.903E+01 0.731E+02 0.695E+02 0.149E-12 0.469E-12 0.892E-12 0.904E+01 -.731E+02 -.699E+02 -.601E-02 0.375E-02 0.432E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09729 -0.10439 15.11472 0.027889 -0.028520 0.006250 3.50795 4.84590 15.11472 0.027889 -0.028520 0.006250 6.78378 9.13678 21.19257 -0.014683 -0.039455 -0.035062 3.17855 4.18649 21.19257 -0.014683 -0.039455 -0.035062 3.15133 8.05493 18.84471 -0.067472 0.010489 0.019080 3.87400 1.72274 12.54142 -0.024622 -0.199340 0.028702 6.75656 3.10464 18.84471 -0.067472 0.010489 0.019080 0.26876 6.67303 12.54142 -0.024622 -0.199340 0.028702 0.79941 2.28993 18.77467 -0.062125 0.084960 -0.129058 6.42927 7.70211 12.39969 -0.019955 0.066079 -0.070305 4.40464 7.24022 18.77467 -0.062125 0.084960 -0.129058 2.82403 2.75182 12.39969 -0.019955 0.066079 -0.070305 3.07441 8.65222 20.26275 0.059427 -0.002745 0.033673 3.82966 0.68957 11.53340 0.024629 0.007355 -0.025860 6.67964 3.70193 20.26275 0.059427 -0.002745 0.033673 0.22443 5.63987 11.53340 0.024629 0.007355 -0.025860 3.14474 9.13243 17.87707 0.033809 -0.053279 -0.002715 3.66150 1.06121 13.94856 -0.016594 0.016163 -0.041815 6.74998 4.18214 17.87707 0.033809 -0.053279 -0.002715 0.05627 6.01151 13.94856 -0.016594 0.016163 -0.041815 1.98487 7.12220 18.70720 0.095397 0.161183 -0.090988 5.22671 2.39201 12.62179 -0.029685 -0.036556 0.019878 5.59011 2.17191 18.70720 0.095397 0.161183 -0.090988 1.62147 7.34231 12.62179 -0.029685 -0.036556 0.019878 1.36138 0.76591 16.36073 0.106025 -0.000181 -0.019177 5.38342 8.99168 14.34827 -0.063799 -0.110036 -0.065025 4.96661 5.71621 16.36073 0.106025 -0.000181 -0.019177 1.77819 4.04139 14.34827 -0.063799 -0.110036 -0.065025 2.26020 4.88636 16.92996 -0.071554 -0.019077 -0.012953 4.84097 4.79884 13.64002 -0.030007 0.073611 0.010665 5.86544 -0.06393 16.92996 -0.071554 -0.019077 -0.012953 1.23574 9.74913 13.64002 -0.030007 0.073611 0.010665 0.57256 7.85569 15.74912 -0.060535 0.033662 0.016484 6.65331 1.94771 14.71149 0.028856 -0.061846 0.113317 4.17779 2.90540 15.74912 -0.060535 0.033662 0.016484 3.04808 6.89800 14.71149 0.028856 -0.061846 0.113317 1.13436 0.51971 20.62055 -0.090832 0.120439 0.020843 1.17953 8.07333 22.09980 0.181746 0.020549 -0.019131 4.73960 5.47000 20.62055 -0.090832 0.120439 0.020843 4.78477 3.12303 22.09980 0.181746 0.020549 -0.019131 1.63479 5.34973 20.57559 -0.016071 0.090635 0.136649 1.95910 2.68091 22.02500 -0.044614 0.029984 0.143607 5.24002 0.39943 20.57559 -0.016071 0.090635 0.136649 5.56433 7.63121 22.02500 -0.044614 0.029984 0.143607 3.15097 5.25249 23.05030 0.030144 0.031187 0.075053 3.26806 3.10346 19.53674 -0.081636 -0.047679 -0.092236 6.75621 0.30220 23.05030 0.030144 0.031187 0.075053 6.87330 8.05376 19.53674 -0.081636 -0.047679 -0.092236 1.15220 1.38217 17.08604 -0.000009 0.010066 0.046321 5.69048 8.45626 13.52838 0.009075 0.088929 -0.024338 4.75744 6.33246 17.08604 -0.000009 0.010066 0.046321 2.08524 3.50597 13.52838 0.009075 0.088929 -0.024338 2.08908 0.20166 16.69038 -0.089566 0.022586 0.023057 4.72311 9.70110 14.05502 -0.012843 -0.053239 0.033126 5.69431 5.15195 16.69038 -0.089566 0.022586 0.023057 1.11787 4.75081 14.05502 -0.012843 -0.053239 0.033126 1.39949 4.53683 16.62170 0.128876 0.039324 -0.007197 5.70295 5.28884 13.69916 0.066770 -0.027185 0.023799 5.00473 9.48712 16.62170 0.128876 0.039324 -0.007197 2.09771 0.33854 13.69916 0.066770 -0.027185 0.023799 2.06472 5.78383 17.26588 -0.074410 0.030516 0.009637 4.98084 3.99962 13.05727 0.035310 0.057722 0.052387 5.66995 0.83354 17.26588 -0.074410 0.030516 0.009637 1.37561 8.94991 13.05727 0.035310 0.057722 0.052387 1.53822 7.80672 15.56639 0.119973 -0.020911 -0.003673 6.13145 2.06530 13.82701 -0.051962 0.031269 -0.040867 5.14346 2.85642 15.56639 0.119973 -0.020911 -0.003673 2.52622 7.01559 13.82701 -0.051962 0.031269 -0.040867 0.25641 7.14551 15.08501 -0.142439 -0.047377 0.046559 0.25783 2.48361 14.60083 0.048490 0.031954 -0.045272 3.86164 2.19521 15.08501 -0.142439 -0.047377 0.046559 3.86306 7.43391 14.60083 0.048490 0.031954 -0.045272 0.95655 1.09435 19.80322 0.010648 0.072746 -0.046469 0.95806 7.12962 22.19692 0.008581 -0.088149 -0.134804 4.56179 6.04464 19.80322 0.010648 0.072746 -0.046469 4.56329 2.17933 22.19692 0.008581 -0.088149 -0.134804 1.91706 9.83380 20.39423 0.078134 0.026251 -0.098574 1.96139 8.09761 21.47178 -0.039345 -0.017681 0.030449 5.52229 4.88351 20.39423 0.078134 0.026251 -0.098574 5.56663 3.14732 21.47178 -0.039345 -0.017681 0.030449 0.80403 4.84638 20.36855 -0.015136 -0.104733 0.053359 1.15969 2.86711 22.54661 -0.019674 0.025104 -0.016606 4.40926 -0.10391 20.36855 -0.015136 -0.104733 0.053359 4.76492 7.81741 22.54661 -0.019674 0.025104 -0.016606 1.80138 5.98707 19.80620 -0.109226 -0.054922 0.106752 1.70168 1.89680 21.45310 0.030434 -0.057629 0.043877 5.40662 1.03678 19.80620 -0.109226 -0.054922 0.106752 5.30692 6.84710 21.45310 0.030434 -0.057629 0.043877 2.39271 5.22152 23.66497 0.094721 -0.002373 -0.000620 2.47708 3.05953 18.95230 0.065308 -0.055734 -0.074660 5.99794 0.27123 23.66497 0.094721 -0.002373 -0.000620 6.08232 8.00983 18.95230 0.065308 -0.055734 -0.074660 0.31835 -0.04559 23.53850 -0.032611 -0.023487 0.092479 0.46975 7.78639 19.02494 -0.002836 -0.030629 -0.088600 3.92358 4.90470 23.53850 -0.032611 -0.023487 0.092479 4.07499 2.83610 19.02494 -0.002836 -0.030629 -0.088600 ----------------------------------------------------------------------------------- total drift: 0.001767 0.000337 0.006664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1023232369 eV energy without entropy= -504.0812642986 energy(sigma->0) = -504.09179377 d Force = 0.3648571E-01[ 0.221E-01, 0.508E-01] d Energy = 0.3657151E-01-0.858E-04 d Force = 0.8534365E+01[ 0.864E+01, 0.843E+01] d Ewald = 0.8534405E+01-0.397E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036572 1 .order -0.036486 -0.050845 -0.022127 (g-gl).g = 0.114E+00 g.g = 0.134E+00 gl.gl = 0.173E+00 g(Force) = 0.134E+00 g(Stress)= 0.000E+00 ortho =-0.638E-03 gamma = 0.66124 trial = 0.37922 opt step = 0.66253 (harmonic = 0.67140) maximal distance =0.02127628 next E = -504.110624 (d E = -0.04487) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3981338E-02 (-0.7418267E+00) number of electron 319.9999961 magnetization augmentation part 24.2902852 magnetization free energy = -0.498934998923E+03 energy without entropy= -0.498913663129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1443515E-01 (-0.1534682E-01) number of electron 319.9999961 magnetization augmentation part 24.3117392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 0.8011 free energy = -0.498949434076E+03 energy without entropy= -0.498930365375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1775715E-02 (-0.6810665E-03) number of electron 319.9999961 magnetization augmentation part 24.2777049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 0.9269 0.4476 free energy = -0.498951209792E+03 energy without entropy= -0.498930161025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3412125E-02 (-0.8219664E-03) number of electron 319.9999961 magnetization augmentation part 24.2917288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 0.8729 0.8729 0.4113 free energy = -0.498947797667E+03 energy without entropy= -0.498926598098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.3045524E-02 (-0.3281395E-02) number of electron 319.9999961 magnetization augmentation part 24.2963433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 1.9645 1.0478 0.4193 0.1595 free energy = -0.498950843191E+03 energy without entropy= -0.498931610136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1307898E-02 (-0.5095508E-03) number of electron 319.9999961 magnetization augmentation part 24.3176534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 2.0883 1.0232 0.4902 0.4902 0.1642 free energy = -0.498949535292E+03 energy without entropy= -0.498932269078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1897643E-02 (-0.1478442E-03) number of electron 319.9999961 magnetization augmentation part 24.2887473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 2.3085 1.0748 1.0748 0.4260 0.4260 0.1631 free energy = -0.498947637649E+03 energy without entropy= -0.498926214917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7193568E-04 (-0.5938210E-04) number of electron 319.9999961 magnetization augmentation part 24.2913587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 2.4548 1.0911 1.0911 0.6752 0.4267 0.4267 0.1629 free energy = -0.498947565714E+03 energy without entropy= -0.498926202923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3039892E-04 (-0.5519535E-05) number of electron 319.9999961 magnetization augmentation part 24.2916423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 2.5234 1.3762 1.1463 0.9473 0.9473 0.4345 0.4345 0.1629 free energy = -0.498947535315E+03 energy without entropy= -0.498926190369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5080753E-04 (-0.2413265E-05) number of electron 319.9999961 magnetization augmentation part 24.2937694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 2.7898 1.8672 1.1061 0.9378 0.9378 0.8611 0.4327 0.4327 0.1629 free energy = -0.498947484507E+03 energy without entropy= -0.498926270327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3193312E-05 (-0.1526115E-05) number of electron 319.9999961 magnetization augmentation part 24.2937694 magnetization free energy = -0.498947481314E+03 energy without entropy= -0.498926295146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5032 2 -41.5032 3 -44.3812 4 -44.3812 5 -99.8637 6 -96.1006 7 -99.8637 8 -96.1008 9 -79.6315 10 -75.8477 11 -79.6315 12 -75.8475 13 -79.7812 14 -75.4413 15 -79.7812 16 -75.4414 17 -79.1716 18 -76.2078 19 -79.1715 20 -76.2079 21 -79.6236 22 -76.0459 23 -79.6236 24 -76.0460 25 -78.4783 26 -77.0234 27 -78.4783 28 -77.0233 29 -78.6811 30 -76.5581 31 -78.6811 32 -76.5582 33 -77.3167 34 -77.5007 35 -77.3167 36 -77.5008 37 -80.4833 38 -80.8819 39 -80.4833 40 -80.8819 41 -80.1896 42 -80.8676 43 -80.1896 44 -80.8676 45 -81.7582 46 -79.8363 47 -81.7582 48 -79.8363 49 -42.4308 50 -39.7036 51 -42.4309 52 -39.7035 53 -42.2197 54 -40.0989 55 -42.2197 56 -40.0989 57 -42.3999 58 -39.9554 59 -42.3999 60 -39.9554 61 -42.4545 62 -39.7188 63 -42.4545 64 -39.7187 65 -41.1280 66 -39.9172 67 -41.1279 68 -39.9172 69 -40.0971 70 -41.2408 71 -40.0971 72 -41.2409 73 -43.3259 74 -44.7744 75 -43.3259 76 -44.7743 77 -43.6569 78 -43.9314 79 -43.6569 80 -43.9314 81 -43.6032 82 -44.9145 83 -43.6032 84 -44.9145 85 -43.1922 86 -43.8605 87 -43.1922 88 -43.8605 89 -45.5760 90 -43.2839 91 -45.5760 92 -43.2839 93 -45.4250 94 -43.0854 95 -45.4250 96 -43.0854 E-fermi : -1.9439 XC(G=0): -4.3492 alpha+bet : -3.1374 Fermi energy: -1.9439418396 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2867 2.00000 2 -28.2700 2.00000 3 -26.4304 2.00000 4 -26.4212 2.00000 5 -25.6757 2.00000 6 -25.5971 2.00000 7 -25.5799 2.00000 8 -25.4700 2.00000 9 -25.0741 2.00000 10 -24.9856 2.00000 11 -24.8555 2.00000 12 -24.8326 2.00000 13 -24.5244 2.00000 14 -24.5058 2.00000 15 -24.5034 2.00000 16 -24.4848 2.00000 17 -24.1356 2.00000 18 -24.1069 2.00000 19 -24.0969 2.00000 20 -24.0847 2.00000 21 -23.9378 2.00000 22 -23.8556 2.00000 23 -23.4175 2.00000 24 -23.3945 2.00000 25 -23.2099 2.00000 26 -23.2012 2.00000 27 -22.1797 2.00000 28 -22.1588 2.00000 29 -21.8740 2.00000 30 -21.8646 2.00000 31 -21.6072 2.00000 32 -21.5137 2.00000 33 -21.2495 2.00000 34 -21.1568 2.00000 35 -20.4311 2.00000 36 -20.3854 2.00000 37 -20.3683 2.00000 38 -20.3371 2.00000 39 -20.1993 2.00000 40 -20.1118 2.00000 41 -14.6732 2.00000 42 -14.3016 2.00000 43 -14.2810 2.00000 44 -14.2659 2.00000 45 -13.7369 2.00000 46 -13.4840 2.00000 47 -13.3843 2.00000 48 -13.2672 2.00000 49 -13.1228 2.00000 50 -12.9341 2.00000 51 -12.9150 2.00000 52 -12.6723 2.00000 53 -12.5248 2.00000 54 -12.4750 2.00000 55 -11.8287 2.00000 56 -11.6670 2.00000 57 -11.6437 2.00000 58 -11.4582 2.00000 59 -11.3830 2.00000 60 -11.3820 2.00000 61 -11.2733 2.00000 62 -11.2440 2.00000 63 -11.1073 2.00000 64 -10.9934 2.00000 65 -10.8674 2.00000 66 -10.8668 2.00000 67 -10.6127 2.00000 68 -10.6096 2.00000 69 -10.5557 2.00000 70 -10.4272 2.00000 71 -10.1417 2.00000 72 -10.1362 2.00000 73 -10.0402 2.00000 74 -9.9980 2.00000 75 -9.8929 2.00000 76 -9.8553 2.00000 77 -9.8329 2.00000 78 -9.7936 2.00000 79 -9.6306 2.00000 80 -9.5468 2.00000 81 -9.5041 2.00000 82 -9.4623 2.00000 83 -9.3961 2.00000 84 -9.3791 2.00000 85 -9.2405 2.00000 86 -8.7203 2.00000 87 -8.6925 2.00000 88 -8.5922 2.00000 89 -8.5709 2.00000 90 -8.4709 2.00000 91 -8.4407 2.00000 92 -8.3146 2.00000 93 -8.2141 2.00000 94 -8.1696 2.00000 95 -8.1573 2.00000 96 -8.1500 2.00000 97 -8.1219 2.00000 98 -7.9670 2.00000 99 -7.8973 2.00000 100 -7.8506 2.00000 101 -7.8089 2.00000 102 -7.7844 2.00000 103 -7.7834 2.00000 104 -7.6982 2.00000 105 -7.6553 2.00000 106 -7.6316 2.00000 107 -7.6159 2.00000 108 -7.5958 2.00000 109 -7.5594 2.00000 110 -7.5064 2.00000 111 -7.4244 2.00000 112 -7.3355 2.00000 113 -7.3330 2.00000 114 -7.3167 2.00000 115 -7.0899 2.00000 116 -6.9419 2.00000 117 -6.8318 2.00000 118 -6.8291 2.00000 119 -6.7143 2.00000 120 -6.7011 2.00000 121 -6.6982 2.00000 122 -6.5970 2.00000 123 -6.5245 2.00000 124 -6.4365 2.00000 125 -6.3199 2.00000 126 -6.0993 2.00000 127 -6.0407 2.00000 128 -5.9858 2.00000 129 -5.8969 2.00000 130 -5.8860 2.00000 131 -5.8564 2.00000 132 -5.8189 2.00000 133 -5.5174 2.00000 134 -5.4499 2.00000 135 -5.2907 2.00000 136 -5.2713 2.00000 137 -4.9396 2.00000 138 -4.9000 2.00000 139 -4.8317 2.00000 140 -4.6686 2.00000 141 -4.6131 2.00000 142 -4.4363 2.00000 143 -4.4190 2.00000 144 -4.3877 2.00000 145 -4.2477 2.00000 146 -4.2344 2.00000 147 -3.9852 2.00000 148 -3.9363 2.00000 149 -3.8743 2.00000 150 -3.8590 2.00000 151 -3.7749 2.00000 152 -3.7556 2.00000 153 -3.4391 2.00000 154 -3.3996 2.00000 155 -2.5470 2.00000 156 -2.4600 2.00000 157 -2.2628 2.00000 158 -2.1866 2.00000 159 -2.0099 1.93776 160 -1.9777 1.66059 161 -1.9777 1.66020 162 -0.8775 0.00000 163 -0.0652 0.00000 164 0.0219 0.00000 165 0.6400 0.00000 166 0.9618 0.00000 167 1.2307 0.00000 168 1.4533 0.00000 169 1.5628 0.00000 170 1.7007 0.00000 171 1.9313 0.00000 172 2.0654 0.00000 173 2.2461 0.00000 174 2.3968 0.00000 175 2.4861 0.00000 176 2.6573 0.00000 177 2.7014 0.00000 178 2.8084 0.00000 179 2.9884 0.00000 180 3.0340 0.00000 181 3.0601 0.00000 182 3.1138 0.00000 183 3.1470 0.00000 184 3.2575 0.00000 185 3.3584 0.00000 186 3.4094 0.00000 187 3.5970 0.00000 188 3.6217 0.00000 189 3.7375 0.00000 190 3.7900 0.00000 191 3.8380 0.00000 192 3.9986 0.00000 193 4.0264 0.00000 194 4.0403 0.00000 195 4.1861 0.00000 196 4.2042 0.00000 197 4.2502 0.00000 198 4.2508 0.00000 199 4.3963 0.00000 200 4.4805 0.00000 201 4.5601 0.00000 202 4.7785 0.00000 203 4.8237 0.00000 204 4.8297 0.00000 205 4.8791 0.00000 206 4.9244 0.00000 207 5.1476 0.00000 208 5.1550 0.00000 209 5.2937 0.00000 210 5.3409 0.00000 211 5.3848 0.00000 212 5.3937 0.00000 213 5.4318 0.00000 214 5.5212 0.00000 215 5.6390 0.00000 216 5.6411 0.00000 217 5.6844 0.00000 218 5.7016 0.00000 219 5.7624 0.00000 220 5.7884 0.00000 221 5.8155 0.00000 222 5.8513 0.00000 223 5.9100 0.00000 224 5.9375 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2805 2.00000 2 -28.2721 2.00000 3 -26.4280 2.00000 4 -26.4234 2.00000 5 -25.6658 2.00000 6 -25.6362 2.00000 7 -25.5335 2.00000 8 -25.4883 2.00000 9 -25.0516 2.00000 10 -25.0066 2.00000 11 -24.8767 2.00000 12 -24.8603 2.00000 13 -24.5304 2.00000 14 -24.5227 2.00000 15 -24.5191 2.00000 16 -24.5098 2.00000 17 -24.1481 2.00000 18 -24.1358 2.00000 19 -24.0358 2.00000 20 -24.0211 2.00000 21 -23.8985 2.00000 22 -23.8463 2.00000 23 -23.4178 2.00000 24 -23.4063 2.00000 25 -23.2042 2.00000 26 -23.1995 2.00000 27 -22.1743 2.00000 28 -22.1634 2.00000 29 -21.8894 2.00000 30 -21.8831 2.00000 31 -21.5686 2.00000 32 -21.5206 2.00000 33 -21.2239 2.00000 34 -21.1802 2.00000 35 -20.4257 2.00000 36 -20.4006 2.00000 37 -20.3601 2.00000 38 -20.3473 2.00000 39 -20.1724 2.00000 40 -20.1284 2.00000 41 -14.6510 2.00000 42 -14.4770 2.00000 43 -14.2968 2.00000 44 -14.2867 2.00000 45 -13.6861 2.00000 46 -13.5723 2.00000 47 -13.3675 2.00000 48 -13.3060 2.00000 49 -13.0691 2.00000 50 -12.9682 2.00000 51 -12.8107 2.00000 52 -12.7636 2.00000 53 -12.6189 2.00000 54 -12.4230 2.00000 55 -11.7787 2.00000 56 -11.7666 2.00000 57 -11.4801 2.00000 58 -11.4503 2.00000 59 -11.3508 2.00000 60 -11.3028 2.00000 61 -11.1822 2.00000 62 -11.1387 2.00000 63 -11.0143 2.00000 64 -10.9310 2.00000 65 -10.8546 2.00000 66 -10.7761 2.00000 67 -10.7352 2.00000 68 -10.6792 2.00000 69 -10.5879 2.00000 70 -10.5079 2.00000 71 -10.1591 2.00000 72 -10.1449 2.00000 73 -9.9774 2.00000 74 -9.9748 2.00000 75 -9.9030 2.00000 76 -9.7899 2.00000 77 -9.7436 2.00000 78 -9.7315 2.00000 79 -9.6968 2.00000 80 -9.6422 2.00000 81 -9.4908 2.00000 82 -9.4513 2.00000 83 -9.4023 2.00000 84 -9.3865 2.00000 85 -9.1833 2.00000 86 -8.8924 2.00000 87 -8.6509 2.00000 88 -8.5920 2.00000 89 -8.5695 2.00000 90 -8.5033 2.00000 91 -8.4290 2.00000 92 -8.3144 2.00000 93 -8.2366 2.00000 94 -8.1716 2.00000 95 -8.1013 2.00000 96 -8.0929 2.00000 97 -8.0703 2.00000 98 -8.0187 2.00000 99 -7.9421 2.00000 100 -7.8974 2.00000 101 -7.8735 2.00000 102 -7.8592 2.00000 103 -7.7683 2.00000 104 -7.7403 2.00000 105 -7.7297 2.00000 106 -7.6451 2.00000 107 -7.5776 2.00000 108 -7.5370 2.00000 109 -7.5322 2.00000 110 -7.4748 2.00000 111 -7.4699 2.00000 112 -7.4002 2.00000 113 -7.3317 2.00000 114 -7.3283 2.00000 115 -7.0214 2.00000 116 -6.9660 2.00000 117 -6.8649 2.00000 118 -6.8343 2.00000 119 -6.7050 2.00000 120 -6.6812 2.00000 121 -6.6681 2.00000 122 -6.6221 2.00000 123 -6.4284 2.00000 124 -6.4112 2.00000 125 -6.2485 2.00000 126 -6.1425 2.00000 127 -6.0953 2.00000 128 -6.0747 2.00000 129 -5.9043 2.00000 130 -5.8985 2.00000 131 -5.8858 2.00000 132 -5.8674 2.00000 133 -5.5395 2.00000 134 -5.4908 2.00000 135 -5.2742 2.00000 136 -5.2527 2.00000 137 -4.9631 2.00000 138 -4.9274 2.00000 139 -4.8264 2.00000 140 -4.7735 2.00000 141 -4.5318 2.00000 142 -4.4516 2.00000 143 -4.3885 2.00000 144 -4.3548 2.00000 145 -4.2760 2.00000 146 -4.2695 2.00000 147 -3.9690 2.00000 148 -3.9547 2.00000 149 -3.8554 2.00000 150 -3.8538 2.00000 151 -3.7815 2.00000 152 -3.7736 2.00000 153 -3.4229 2.00000 154 -3.4014 2.00000 155 -2.5184 2.00000 156 -2.4756 2.00000 157 -2.2398 2.00000 158 -2.2027 2.00000 159 -2.0079 1.92937 160 -1.9918 1.82418 161 -1.6278 0.00000 162 -0.8846 0.00000 163 -0.1771 0.00000 164 0.2881 0.00000 165 0.2893 0.00000 166 0.6510 0.00000 167 0.9907 0.00000 168 1.3742 0.00000 169 1.4125 0.00000 170 1.9909 0.00000 171 2.0843 0.00000 172 2.2551 0.00000 173 2.3736 0.00000 174 2.6294 0.00000 175 2.6328 0.00000 176 2.6638 0.00000 177 2.7862 0.00000 178 2.8313 0.00000 179 3.0241 0.00000 180 3.0403 0.00000 181 3.0570 0.00000 182 3.2160 0.00000 183 3.2381 0.00000 184 3.3441 0.00000 185 3.3563 0.00000 186 3.4726 0.00000 187 3.4912 0.00000 188 3.6402 0.00000 189 3.6530 0.00000 190 3.7491 0.00000 191 3.8720 0.00000 192 3.8814 0.00000 193 4.0327 0.00000 194 4.0530 0.00000 195 4.1902 0.00000 196 4.2686 0.00000 197 4.3154 0.00000 198 4.3822 0.00000 199 4.4300 0.00000 200 4.5574 0.00000 201 4.5586 0.00000 202 4.6152 0.00000 203 4.7181 0.00000 204 4.7292 0.00000 205 4.8553 0.00000 206 4.9677 0.00000 207 4.9913 0.00000 208 5.1222 0.00000 209 5.1929 0.00000 210 5.2579 0.00000 211 5.3634 0.00000 212 5.3911 0.00000 213 5.4144 0.00000 214 5.4931 0.00000 215 5.5330 0.00000 216 5.5848 0.00000 217 5.7079 0.00000 218 5.7239 0.00000 219 5.8105 0.00000 220 5.8135 0.00000 221 5.9215 0.00000 222 5.9326 0.00000 223 5.9771 0.00000 224 6.0595 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2784 2.00000 2 -28.2784 2.00000 3 -26.4258 2.00000 4 -26.4258 2.00000 5 -25.6533 2.00000 6 -25.6533 2.00000 7 -25.5096 2.00000 8 -25.5096 2.00000 9 -25.0231 2.00000 10 -25.0231 2.00000 11 -24.8510 2.00000 12 -24.8510 2.00000 13 -24.5152 2.00000 14 -24.5151 2.00000 15 -24.4954 2.00000 16 -24.4954 2.00000 17 -24.1236 2.00000 18 -24.1236 2.00000 19 -24.0901 2.00000 20 -24.0901 2.00000 21 -23.8905 2.00000 22 -23.8905 2.00000 23 -23.4069 2.00000 24 -23.4069 2.00000 25 -23.2061 2.00000 26 -23.2060 2.00000 27 -22.1702 2.00000 28 -22.1701 2.00000 29 -21.8693 2.00000 30 -21.8692 2.00000 31 -21.5591 2.00000 32 -21.5591 2.00000 33 -21.2074 2.00000 34 -21.2074 2.00000 35 -20.4054 2.00000 36 -20.4053 2.00000 37 -20.3509 2.00000 38 -20.3508 2.00000 39 -20.1565 2.00000 40 -20.1564 2.00000 41 -14.5173 2.00000 42 -14.5173 2.00000 43 -14.2917 2.00000 44 -14.2917 2.00000 45 -13.5544 2.00000 46 -13.5544 2.00000 47 -13.3167 2.00000 48 -13.3167 2.00000 49 -12.9542 2.00000 50 -12.9541 2.00000 51 -12.8419 2.00000 52 -12.8419 2.00000 53 -12.6142 2.00000 54 -12.6142 2.00000 55 -11.6332 2.00000 56 -11.6332 2.00000 57 -11.5354 2.00000 58 -11.5354 2.00000 59 -11.4337 2.00000 60 -11.4337 2.00000 61 -11.2780 2.00000 62 -11.2780 2.00000 63 -10.9523 2.00000 64 -10.9523 2.00000 65 -10.8040 2.00000 66 -10.8039 2.00000 67 -10.7115 2.00000 68 -10.7115 2.00000 69 -10.6390 2.00000 70 -10.6390 2.00000 71 -10.1220 2.00000 72 -10.1220 2.00000 73 -10.0290 2.00000 74 -10.0289 2.00000 75 -9.8476 2.00000 76 -9.8476 2.00000 77 -9.6472 2.00000 78 -9.6471 2.00000 79 -9.5915 2.00000 80 -9.5914 2.00000 81 -9.5230 2.00000 82 -9.5230 2.00000 83 -9.4569 2.00000 84 -9.4569 2.00000 85 -9.0516 2.00000 86 -9.0516 2.00000 87 -8.6078 2.00000 88 -8.6078 2.00000 89 -8.5004 2.00000 90 -8.5004 2.00000 91 -8.3089 2.00000 92 -8.3089 2.00000 93 -8.2652 2.00000 94 -8.2652 2.00000 95 -8.1097 2.00000 96 -8.1097 2.00000 97 -8.0278 2.00000 98 -8.0278 2.00000 99 -7.8859 2.00000 100 -7.8859 2.00000 101 -7.8186 2.00000 102 -7.8186 2.00000 103 -7.7010 2.00000 104 -7.7010 2.00000 105 -7.6258 2.00000 106 -7.6258 2.00000 107 -7.6003 2.00000 108 -7.6002 2.00000 109 -7.5412 2.00000 110 -7.5411 2.00000 111 -7.3913 2.00000 112 -7.3912 2.00000 113 -7.3486 2.00000 114 -7.3486 2.00000 115 -7.0820 2.00000 116 -7.0819 2.00000 117 -6.8366 2.00000 118 -6.8366 2.00000 119 -6.6823 2.00000 120 -6.6823 2.00000 121 -6.6677 2.00000 122 -6.6676 2.00000 123 -6.4548 2.00000 124 -6.4548 2.00000 125 -6.1668 2.00000 126 -6.1668 2.00000 127 -6.0362 2.00000 128 -6.0362 2.00000 129 -5.8862 2.00000 130 -5.8862 2.00000 131 -5.8435 2.00000 132 -5.8435 2.00000 133 -5.4769 2.00000 134 -5.4769 2.00000 135 -5.2890 2.00000 136 -5.2890 2.00000 137 -4.9204 2.00000 138 -4.9204 2.00000 139 -4.7257 2.00000 140 -4.7256 2.00000 141 -4.5221 2.00000 142 -4.5221 2.00000 143 -4.4117 2.00000 144 -4.4117 2.00000 145 -4.2653 2.00000 146 -4.2652 2.00000 147 -3.9579 2.00000 148 -3.9578 2.00000 149 -3.8454 2.00000 150 -3.8453 2.00000 151 -3.7898 2.00000 152 -3.7897 2.00000 153 -3.4158 2.00000 154 -3.4158 2.00000 155 -2.4991 2.00000 156 -2.4990 2.00000 157 -2.2241 2.00000 158 -2.2240 2.00000 159 -1.9972 1.86788 160 -1.9971 1.86734 161 -1.5876 0.00000 162 -1.5876 0.00000 163 0.4119 0.00000 164 0.4119 0.00000 165 0.7505 0.00000 166 0.7505 0.00000 167 1.2680 0.00000 168 1.2680 0.00000 169 1.4303 0.00000 170 1.4303 0.00000 171 1.7610 0.00000 172 1.7610 0.00000 173 2.4045 0.00000 174 2.4046 0.00000 175 2.6117 0.00000 176 2.6117 0.00000 177 2.8215 0.00000 178 2.8215 0.00000 179 3.0110 0.00000 180 3.0111 0.00000 181 3.1436 0.00000 182 3.1437 0.00000 183 3.2363 0.00000 184 3.2363 0.00000 185 3.4742 0.00000 186 3.4742 0.00000 187 3.5888 0.00000 188 3.5889 0.00000 189 3.7570 0.00000 190 3.7574 0.00000 191 3.9026 0.00000 192 3.9028 0.00000 193 4.1098 0.00000 194 4.1100 0.00000 195 4.2763 0.00000 196 4.2763 0.00000 197 4.3631 0.00000 198 4.3634 0.00000 199 4.5014 0.00000 200 4.5016 0.00000 201 4.6259 0.00000 202 4.6265 0.00000 203 4.7377 0.00000 204 4.7383 0.00000 205 4.8550 0.00000 206 4.8551 0.00000 207 5.0762 0.00000 208 5.0763 0.00000 209 5.1613 0.00000 210 5.1614 0.00000 211 5.3034 0.00000 212 5.3041 0.00000 213 5.3671 0.00000 214 5.3674 0.00000 215 5.5563 0.00000 216 5.5564 0.00000 217 5.6776 0.00000 218 5.6777 0.00000 219 5.7242 0.00000 220 5.7244 0.00000 221 5.8551 0.00000 222 5.8552 0.00000 223 5.9711 0.00000 224 5.9715 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2772 2.00000 2 -28.2754 2.00000 3 -26.4257 2.00000 4 -26.4255 2.00000 5 -25.6796 2.00000 6 -25.6114 2.00000 7 -25.5499 2.00000 8 -25.4870 2.00000 9 -25.0531 2.00000 10 -24.9853 2.00000 11 -24.9184 2.00000 12 -24.8178 2.00000 13 -24.5545 2.00000 14 -24.5219 2.00000 15 -24.5148 2.00000 16 -24.5141 2.00000 17 -24.1426 2.00000 18 -24.1387 2.00000 19 -24.0506 2.00000 20 -23.9998 2.00000 21 -23.8967 2.00000 22 -23.8507 2.00000 23 -23.4141 2.00000 24 -23.4097 2.00000 25 -23.2071 2.00000 26 -23.1971 2.00000 27 -22.1702 2.00000 28 -22.1684 2.00000 29 -21.8915 2.00000 30 -21.8833 2.00000 31 -21.5635 2.00000 32 -21.5151 2.00000 33 -21.2389 2.00000 34 -21.1724 2.00000 35 -20.4300 2.00000 36 -20.3978 2.00000 37 -20.3595 2.00000 38 -20.3485 2.00000 39 -20.1668 2.00000 40 -20.1321 2.00000 41 -14.6468 2.00000 42 -14.4888 2.00000 43 -14.3004 2.00000 44 -14.2845 2.00000 45 -13.7484 2.00000 46 -13.4372 2.00000 47 -13.3516 2.00000 48 -13.3288 2.00000 49 -13.0551 2.00000 50 -12.9437 2.00000 51 -12.8275 2.00000 52 -12.8217 2.00000 53 -12.5871 2.00000 54 -12.5779 2.00000 55 -11.6797 2.00000 56 -11.5957 2.00000 57 -11.5301 2.00000 58 -11.5085 2.00000 59 -11.4221 2.00000 60 -11.3050 2.00000 61 -11.1615 2.00000 62 -11.1545 2.00000 63 -10.9691 2.00000 64 -10.9211 2.00000 65 -10.8691 2.00000 66 -10.7758 2.00000 67 -10.7228 2.00000 68 -10.6681 2.00000 69 -10.6431 2.00000 70 -10.5421 2.00000 71 -10.1445 2.00000 72 -10.1090 2.00000 73 -10.0044 2.00000 74 -9.9790 2.00000 75 -9.8746 2.00000 76 -9.8205 2.00000 77 -9.7650 2.00000 78 -9.6834 2.00000 79 -9.6750 2.00000 80 -9.5652 2.00000 81 -9.5444 2.00000 82 -9.4524 2.00000 83 -9.4265 2.00000 84 -9.3867 2.00000 85 -9.1100 2.00000 86 -9.0928 2.00000 87 -8.6599 2.00000 88 -8.5743 2.00000 89 -8.5383 2.00000 90 -8.5090 2.00000 91 -8.3827 2.00000 92 -8.3573 2.00000 93 -8.1836 2.00000 94 -8.1715 2.00000 95 -8.1612 2.00000 96 -8.0785 2.00000 97 -8.0508 2.00000 98 -8.0167 2.00000 99 -7.9696 2.00000 100 -7.8985 2.00000 101 -7.8438 2.00000 102 -7.8270 2.00000 103 -7.7208 2.00000 104 -7.7094 2.00000 105 -7.6713 2.00000 106 -7.6167 2.00000 107 -7.5774 2.00000 108 -7.5683 2.00000 109 -7.5390 2.00000 110 -7.4802 2.00000 111 -7.4397 2.00000 112 -7.4042 2.00000 113 -7.3677 2.00000 114 -7.3269 2.00000 115 -7.1347 2.00000 116 -7.0401 2.00000 117 -6.9186 2.00000 118 -6.7728 2.00000 119 -6.6872 2.00000 120 -6.6687 2.00000 121 -6.6577 2.00000 122 -6.6378 2.00000 123 -6.4543 2.00000 124 -6.3182 2.00000 125 -6.2189 2.00000 126 -6.1851 2.00000 127 -6.1228 2.00000 128 -6.0912 2.00000 129 -5.9301 2.00000 130 -5.8994 2.00000 131 -5.8654 2.00000 132 -5.8564 2.00000 133 -5.5728 2.00000 134 -5.4450 2.00000 135 -5.2570 2.00000 136 -5.2556 2.00000 137 -4.9632 2.00000 138 -4.9187 2.00000 139 -4.8349 2.00000 140 -4.7486 2.00000 141 -4.5184 2.00000 142 -4.4891 2.00000 143 -4.3931 2.00000 144 -4.3664 2.00000 145 -4.2789 2.00000 146 -4.2522 2.00000 147 -3.9701 2.00000 148 -3.9457 2.00000 149 -3.8702 2.00000 150 -3.8400 2.00000 151 -3.8006 2.00000 152 -3.7762 2.00000 153 -3.4207 2.00000 154 -3.3955 2.00000 155 -2.5336 2.00000 156 -2.4696 2.00000 157 -2.2378 2.00000 158 -2.1972 2.00000 159 -2.0023 1.90094 160 -1.9947 1.84863 161 -1.2968 0.00000 162 -1.2912 0.00000 163 -0.2510 0.00000 164 -0.1125 0.00000 165 0.7731 0.00000 166 0.8728 0.00000 167 1.1878 0.00000 168 1.4966 0.00000 169 1.6620 0.00000 170 1.7270 0.00000 171 1.9197 0.00000 172 1.9732 0.00000 173 2.4509 0.00000 174 2.5300 0.00000 175 2.5817 0.00000 176 2.6226 0.00000 177 2.7391 0.00000 178 2.7846 0.00000 179 2.9133 0.00000 180 3.0054 0.00000 181 3.1282 0.00000 182 3.2499 0.00000 183 3.2829 0.00000 184 3.3166 0.00000 185 3.3368 0.00000 186 3.3685 0.00000 187 3.5838 0.00000 188 3.5955 0.00000 189 3.6573 0.00000 190 3.7934 0.00000 191 3.8810 0.00000 192 3.8944 0.00000 193 3.9836 0.00000 194 4.0911 0.00000 195 4.1819 0.00000 196 4.2168 0.00000 197 4.3045 0.00000 198 4.3564 0.00000 199 4.5092 0.00000 200 4.5862 0.00000 201 4.6992 0.00000 202 4.7165 0.00000 203 4.8158 0.00000 204 4.8311 0.00000 205 4.9391 0.00000 206 5.0286 0.00000 207 5.0390 0.00000 208 5.1240 0.00000 209 5.1431 0.00000 210 5.1787 0.00000 211 5.2748 0.00000 212 5.3507 0.00000 213 5.4817 0.00000 214 5.5062 0.00000 215 5.5553 0.00000 216 5.5943 0.00000 217 5.6165 0.00000 218 5.6601 0.00000 219 5.6928 0.00000 220 5.7667 0.00000 221 5.8082 0.00000 222 5.8885 0.00000 223 5.9207 0.00000 224 6.0138 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.001 0.002 -0.001 0.001 0.006 -0.003 9.681 30.950 0.003 0.010 -0.006 0.006 0.022 -0.012 0.001 0.003 6.918 0.001 -0.000 10.351 0.001 -0.001 0.002 0.010 0.001 6.919 0.001 0.001 10.352 0.002 -0.001 -0.006 -0.000 0.001 6.918 -0.001 0.002 10.350 0.001 0.006 10.351 0.001 -0.001 14.568 0.002 -0.001 0.006 0.022 0.001 10.352 0.002 0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.350 -0.001 0.003 14.565 -0.000 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.007 0.002 0.000 0.001 0.001 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.003 0.000 -0.004 0.008 0.000 -0.005 0.009 -0.001 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.003 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 -0.009 -0.036 0.016 0.001 0.004 -0.003 0.009 0.006 -0.009 -0.011 0.017 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.002 0.004 -0.010 -0.000 -0.001 0.001 0.001 0.003 -0.001 -0.007 -0.036 0.001 0.002 0.098 -0.006 -0.000 -0.011 0.001 -0.002 0.001 0.001 0.016 -0.010 0.016 -0.001 0.004 -0.006 0.115 -0.001 0.001 -0.013 -0.010 -0.000 0.010 -0.018 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.009 -0.001 0.001 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.004 0.012 -0.009 0.000 0.003 0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.011 0.001 -0.001 0.016 -0.018 0.000 -0.002 0.002 0.010 0.004 -0.012 0.041 -0.005 0.017 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289710 Edisp (eV): -5.16321 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78186.61422 78181.28364-84732.17788 -161.55417 598.79399 9.68762 Hartree 82933.35481 83174.44765-77201.28455 -73.22721 291.57164 40.23239 E(xc) -1469.71809 -1471.01673 -1472.63927 -0.65983 1.57408 -0.29493 Local ************************157607.12288 217.96947 -815.22251 -63.28385 n-local -843.83251 -840.03364 -851.90106 -0.92462 2.96990 0.83804 augment 204.58844 213.79346 217.60711 0.96283 -4.97969 0.98587 Kinetic 6032.31281 6152.67593 6224.61354 16.53199 -73.91231 13.94828 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63792 -6.64298 -5.69751 0.06908 0.07745 -0.03929 ------------------------------------------------------------------------------------- Total 2.61484 -0.35807 -1.61809 -0.83246 0.87253 2.07413 in kB 2.25714 -0.30908 -1.39674 -0.71858 0.75317 1.79039 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.354E+01 -.450E+01 0.147E+03 -.293E+01 0.418E+01 -.148E+03 -.566E+00 0.307E+00 0.122E+01 -.184E-03 -.109E-03 -.849E-02 0.354E+01 -.450E+01 0.147E+03 -.293E+01 0.418E+01 -.148E+03 -.566E+00 0.307E+00 0.122E+01 -.942E-04 -.799E-03 -.855E-02 0.612E+01 -.270E+01 -.280E+03 -.629E+01 0.231E+01 0.279E+03 0.138E+00 0.407E+00 0.145E+01 0.952E-04 -.103E-03 -.804E-02 0.612E+01 -.270E+01 -.280E+03 -.629E+01 0.231E+01 0.279E+03 0.138E+00 0.407E+00 0.145E+01 0.964E-04 -.123E-03 -.804E-02 -.819E+00 -.139E+02 -.281E+03 0.852E+00 0.161E+02 0.276E+03 -.182E+00 -.202E+01 0.453E+01 -.590E-03 0.249E-03 -.287E-01 0.296E+01 0.947E+01 0.990E+03 -.455E+01 -.115E+02 -.996E+03 0.165E+01 0.179E+01 0.582E+01 0.927E-04 -.129E-02 -.180E-01 -.819E+00 -.138E+02 -.281E+03 0.852E+00 0.161E+02 0.276E+03 -.182E+00 -.202E+01 0.453E+01 -.617E-03 0.977E-04 -.289E-01 0.296E+01 0.946E+01 0.990E+03 -.455E+01 -.115E+02 -.996E+03 0.165E+01 0.179E+01 0.582E+01 0.168E-03 -.134E-02 -.158E-01 -.193E+03 0.107E+03 -.228E+03 0.229E+03 -.128E+03 0.223E+03 -.363E+02 0.210E+02 0.544E+01 0.108E-02 -.877E-03 -.293E-01 0.212E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.318E+02 -.304E+02 0.123E+02 0.467E-02 -.489E-02 -.564E-02 -.193E+03 0.107E+03 -.228E+03 0.229E+03 -.128E+03 0.223E+03 -.363E+02 0.210E+02 0.544E+01 0.107E-02 -.852E-03 -.291E-01 0.212E+03 -.167E+03 0.108E+04 -.244E+03 0.198E+03 -.109E+04 0.318E+02 -.304E+02 0.123E+02 0.688E-02 -.818E-02 -.596E-02 -.200E+02 -.895E+02 -.834E+03 0.216E+02 0.102E+03 0.868E+03 -.164E+01 -.121E+02 -.342E+02 -.298E-03 0.384E-03 -.284E-01 0.677E+01 0.214E+03 0.127E+04 -.825E+01 -.252E+03 -.131E+04 0.150E+01 0.376E+02 0.379E+02 0.692E-03 0.917E-02 0.107E-01 -.200E+02 -.895E+02 -.834E+03 0.216E+02 0.102E+03 0.868E+03 -.164E+01 -.121E+02 -.342E+02 -.304E-03 0.291E-03 -.284E-01 0.677E+01 0.214E+03 0.127E+04 -.825E+01 -.252E+03 -.131E+04 0.150E+01 0.376E+02 0.379E+02 0.612E-03 0.494E-02 0.879E-02 -.515E+01 -.195E+03 0.804E+02 0.607E+01 0.232E+03 -.113E+03 -.891E+00 -.375E+02 0.329E+02 -.231E-03 0.223E-03 -.298E-01 0.568E+02 0.120E+03 0.506E+03 -.630E+02 -.135E+03 -.477E+03 0.616E+01 0.152E+02 -.298E+02 0.176E-02 0.520E-02 -.302E-01 -.515E+01 -.195E+03 0.804E+02 0.607E+01 0.232E+03 -.113E+03 -.891E+00 -.375E+02 0.329E+02 -.278E-03 -.262E-03 -.299E-01 0.568E+02 0.120E+03 0.506E+03 -.630E+02 -.135E+03 -.477E+03 0.616E+01 0.152E+02 -.298E+02 0.140E-02 0.289E-02 -.272E-01 0.177E+03 0.126E+03 -.200E+03 -.209E+03 -.151E+03 0.191E+03 0.321E+02 0.254E+02 0.924E+01 -.579E-03 -.624E-03 -.290E-01 -.253E+03 -.874E+02 0.103E+04 0.290E+03 0.105E+03 -.104E+04 -.369E+02 -.173E+02 0.650E+01 -.943E-02 -.526E-02 -.962E-02 0.177E+03 0.126E+03 -.200E+03 -.209E+03 -.151E+03 0.191E+03 0.321E+02 0.254E+02 0.924E+01 -.619E-03 -.609E-03 -.293E-01 -.253E+03 -.874E+02 0.103E+04 0.290E+03 0.105E+03 -.104E+04 -.369E+02 -.173E+02 0.650E+01 -.673E-02 -.324E-02 -.883E-02 -.241E+02 -.247E+02 0.233E+03 0.109E+02 0.258E+02 -.271E+03 0.133E+02 -.109E+01 0.374E+02 -.117E-03 0.113E-03 -.271E-01 0.294E+02 0.384E+02 0.562E+03 -.237E+02 -.477E+02 -.535E+03 -.556E+01 0.907E+01 -.279E+02 0.147E-02 0.416E-03 -.245E-01 -.241E+02 -.247E+02 0.233E+03 0.109E+02 0.258E+02 -.271E+03 0.133E+02 -.109E+01 0.374E+02 -.294E-03 -.814E-03 -.267E-01 0.294E+02 0.384E+02 0.562E+03 -.237E+02 -.477E+02 -.535E+03 -.556E+01 0.907E+01 -.279E+02 0.272E-02 -.255E-02 -.248E-01 -.270E+02 0.457E+02 0.761E+02 0.637E+02 -.667E+02 -.734E+02 -.368E+02 0.209E+02 -.267E+01 0.343E-03 -.589E-03 -.273E-01 0.468E+02 -.624E+02 0.784E+03 -.739E+02 0.722E+02 -.776E+03 0.270E+02 -.979E+01 -.809E+01 -.137E-03 -.563E-02 -.185E-01 -.270E+02 0.457E+02 0.761E+02 0.637E+02 -.667E+02 -.734E+02 -.368E+02 0.209E+02 -.267E+01 0.196E-03 0.300E-03 -.274E-01 0.468E+02 -.624E+02 0.784E+03 -.739E+02 0.722E+02 -.776E+03 0.270E+02 -.979E+01 -.809E+01 0.111E-02 -.181E-02 -.188E-01 0.453E+02 -.158E+02 0.205E+03 -.680E+02 0.313E+02 -.178E+03 0.225E+02 -.156E+02 -.265E+02 -.420E-03 0.137E-03 -.275E-01 -.483E+02 -.628E+01 0.499E+03 0.333E+02 -.106E+02 -.474E+03 0.149E+02 0.168E+02 -.248E+02 -.276E-02 0.425E-03 -.253E-01 0.453E+02 -.158E+02 0.205E+03 -.680E+02 0.313E+02 -.178E+03 0.225E+02 -.156E+02 -.265E+02 -.461E-03 -.671E-03 -.289E-01 -.483E+02 -.628E+01 0.499E+03 0.333E+02 -.106E+02 -.474E+03 0.149E+02 0.168E+02 -.248E+02 -.208E-02 0.978E-04 -.242E-01 0.131E+01 -.854E+01 -.755E+03 -.165E+02 0.117E+02 0.782E+03 0.153E+02 -.302E+01 -.273E+02 0.186E-03 -.293E-03 -.278E-01 -.122E+02 0.435E+01 -.108E+04 0.583E+00 0.267E+02 0.110E+04 0.119E+02 -.310E+02 -.190E+02 -.960E-03 0.763E-03 -.188E-01 0.131E+01 -.854E+01 -.755E+03 -.165E+02 0.117E+02 0.782E+03 0.153E+02 -.302E+01 -.273E+02 0.182E-03 -.369E-03 -.278E-01 -.122E+02 0.435E+01 -.108E+04 0.583E+00 0.267E+02 0.110E+04 0.119E+02 -.310E+02 -.190E+02 -.959E-03 0.742E-03 -.188E-01 0.133E+02 -.555E+01 -.769E+03 0.272E+01 0.763E+01 0.796E+03 -.160E+02 -.199E+01 -.271E+02 0.310E-03 0.809E-04 -.286E-01 -.250E+02 0.555E+01 -.104E+04 0.597E+02 0.667E+01 0.104E+04 -.347E+02 -.121E+02 -.884E+00 0.280E-02 -.503E-03 -.215E-01 0.133E+02 -.555E+01 -.769E+03 0.272E+01 0.763E+01 0.796E+03 -.160E+02 -.199E+01 -.271E+02 0.308E-03 0.167E-03 -.287E-01 -.250E+02 0.555E+01 -.104E+04 0.597E+02 0.667E+01 0.104E+04 -.347E+02 -.121E+02 -.884E+00 0.280E-02 -.492E-03 -.215E-01 0.162E+02 -.546E+02 -.108E+04 -.154E+02 0.734E+02 0.104E+04 -.714E+00 -.188E+02 0.377E+02 0.182E-02 0.227E-03 -.147E-01 0.763E+01 0.992E+01 -.454E+03 -.699E+01 -.509E+01 0.483E+03 -.713E+00 -.489E+01 -.292E+02 0.246E-03 0.833E-04 -.286E-01 0.162E+02 -.546E+02 -.108E+04 -.154E+02 0.734E+02 0.104E+04 -.714E+00 -.188E+02 0.377E+02 0.182E-02 0.247E-03 -.147E-01 0.763E+01 0.992E+01 -.454E+03 -.699E+01 -.509E+01 0.483E+03 -.713E+00 -.489E+01 -.292E+02 0.237E-03 0.181E-03 -.285E-01 0.680E+01 -.448E+02 -.324E+02 -.869E+01 0.502E+02 0.385E+02 0.191E+01 -.538E+01 -.607E+01 0.264E-05 0.188E-04 -.472E-02 0.343E+01 0.214E+02 0.170E+03 -.156E+01 -.247E+02 -.175E+03 -.190E+01 0.337E+01 0.503E+01 0.871E-03 -.315E-03 -.363E-02 0.680E+01 -.448E+02 -.324E+02 -.869E+01 0.502E+02 0.385E+02 0.191E+01 -.538E+01 -.607E+01 -.706E-05 -.436E-04 -.464E-02 0.343E+01 0.214E+02 0.170E+03 -.156E+01 -.247E+02 -.175E+03 -.190E+01 0.337E+01 0.503E+01 0.127E-02 -.927E-03 -.386E-02 -.542E+02 0.331E+02 0.705E+01 0.602E+02 -.379E+02 -.435E+01 -.612E+01 0.486E+01 -.265E+01 0.347E-04 0.316E-04 -.465E-02 0.351E+02 -.211E+02 0.125E+03 -.399E+02 0.261E+02 -.127E+03 0.467E+01 -.494E+01 0.195E+01 -.616E-04 0.655E-03 -.410E-02 -.542E+02 0.331E+02 0.705E+01 0.602E+02 -.379E+02 -.435E+01 -.612E+01 0.486E+01 -.265E+01 -.448E-06 -.127E-03 -.461E-02 0.351E+02 -.211E+02 0.125E+03 -.399E+02 0.261E+02 -.127E+03 0.467E+01 -.494E+01 0.195E+01 0.164E-03 -.128E-04 -.385E-02 0.654E+02 0.286E+02 0.498E+02 -.724E+02 -.318E+02 -.525E+02 0.717E+01 0.316E+01 0.269E+01 0.110E-03 -.515E-04 -.464E-02 -.395E+02 -.257E+02 0.120E+03 0.462E+02 0.296E+02 -.119E+03 -.657E+01 -.387E+01 -.512E+00 0.295E-03 -.138E-03 -.340E-02 0.654E+02 0.286E+02 0.498E+02 -.724E+02 -.318E+02 -.525E+02 0.717E+01 0.316E+01 0.269E+01 0.862E-04 0.125E-03 -.465E-02 -.395E+02 -.257E+02 0.120E+03 0.462E+02 0.296E+02 -.119E+03 -.657E+01 -.387E+01 -.512E+00 0.717E-03 0.489E-03 -.364E-02 0.188E+02 -.578E+02 -.132E+02 -.204E+02 0.654E+02 0.161E+02 0.151E+01 -.757E+01 -.291E+01 0.640E-05 -.133E-03 -.473E-02 -.131E+02 0.256E+02 0.191E+03 0.140E+02 -.313E+02 -.196E+03 -.876E+00 0.585E+01 0.441E+01 -.359E-03 -.207E-02 -.225E-02 0.188E+02 -.578E+02 -.132E+02 -.204E+02 0.654E+02 0.161E+02 0.151E+01 -.757E+01 -.291E+01 -.113E-04 -.388E-04 -.481E-02 -.131E+02 0.256E+02 0.191E+03 0.140E+02 -.313E+02 -.196E+03 -.876E+00 0.585E+01 0.441E+01 -.703E-04 -.121E-02 -.225E-02 -.693E+02 -.357E+01 0.570E+02 0.773E+02 0.310E+01 -.584E+02 -.787E+01 0.423E+00 0.140E+01 -.313E-03 -.124E-04 -.455E-02 -.293E+00 -.409E+01 0.162E+03 -.285E+01 0.475E+01 -.167E+03 0.311E+01 -.625E+00 0.519E+01 -.149E-02 0.256E-03 -.440E-02 -.693E+02 -.357E+01 0.570E+02 0.773E+02 0.310E+01 -.584E+02 -.787E+01 0.423E+00 0.140E+01 -.388E-03 -.151E-03 -.480E-02 -.293E+00 -.409E+01 0.162E+03 -.285E+01 0.475E+01 -.167E+03 0.311E+01 -.625E+00 0.519E+01 -.114E-02 0.230E-03 -.403E-02 0.266E+02 0.357E+02 0.853E+02 -.288E+02 -.403E+02 -.893E+02 0.215E+01 0.455E+01 0.413E+01 0.868E-04 0.199E-03 -.458E-02 -.608E+02 -.412E+02 0.102E+03 0.677E+02 0.457E+02 -.103E+03 -.678E+01 -.446E+01 0.854E+00 -.128E-03 -.128E-04 -.400E-02 0.266E+02 0.357E+02 0.853E+02 -.288E+02 -.403E+02 -.893E+02 0.215E+01 0.455E+01 0.413E+01 0.101E-03 0.142E-03 -.500E-02 -.608E+02 -.412E+02 0.102E+03 0.677E+02 0.457E+02 -.103E+03 -.678E+01 -.446E+01 0.854E+00 -.864E-04 0.990E-04 -.385E-02 0.369E+01 -.154E+02 -.442E+02 -.485E+01 0.193E+02 0.389E+02 0.117E+01 -.379E+01 0.538E+01 0.324E-04 -.624E-04 -.475E-02 0.195E+02 0.802E+02 -.187E+03 -.215E+02 -.885E+02 0.188E+03 0.196E+01 0.813E+01 -.943E+00 -.204E-03 -.112E-03 -.283E-02 0.369E+01 -.154E+02 -.442E+02 -.485E+01 0.193E+02 0.389E+02 0.117E+01 -.379E+01 0.538E+01 0.317E-04 -.785E-04 -.473E-02 0.195E+02 0.802E+02 -.187E+03 -.215E+02 -.885E+02 0.188E+03 0.196E+01 0.813E+01 -.943E+00 -.204E-03 -.112E-03 -.283E-02 -.461E+02 0.166E+02 -.100E+03 0.517E+02 -.207E+02 0.988E+02 -.559E+01 0.413E+01 0.153E+01 -.393E-04 0.370E-04 -.457E-02 -.496E+02 0.437E+01 -.131E+03 0.553E+02 -.407E+01 0.126E+03 -.570E+01 -.294E+00 0.451E+01 0.901E-04 0.501E-04 -.399E-02 -.461E+02 0.166E+02 -.100E+03 0.517E+02 -.207E+02 0.988E+02 -.559E+01 0.413E+01 0.153E+01 -.399E-04 0.198E-04 -.457E-02 -.496E+02 0.437E+01 -.131E+03 0.553E+02 -.407E+01 0.126E+03 -.570E+01 -.294E+00 0.451E+01 0.897E-04 0.450E-04 -.399E-02 0.506E+02 0.175E+02 -.105E+03 -.571E+02 -.215E+02 0.104E+03 0.642E+01 0.391E+01 0.148E+01 0.650E-04 0.710E-04 -.467E-02 0.668E+02 -.182E+02 -.226E+03 -.736E+02 0.198E+02 0.230E+03 0.678E+01 -.167E+01 -.453E+01 -.285E-03 0.221E-04 -.207E-02 0.506E+02 0.175E+02 -.105E+03 -.571E+02 -.215E+02 0.104E+03 0.642E+01 0.391E+01 0.148E+01 0.650E-04 0.885E-04 -.467E-02 0.668E+02 -.182E+02 -.226E+03 -.736E+02 0.198E+02 0.230E+03 0.678E+01 -.167E+01 -.453E+01 -.285E-03 0.239E-04 -.207E-02 -.199E+01 -.212E+02 -.521E+02 0.306E+01 0.255E+02 0.470E+02 -.118E+01 -.436E+01 0.520E+01 -.181E-04 -.399E-04 -.473E-02 0.613E+01 0.455E+02 -.124E+03 -.788E+01 -.515E+02 0.120E+03 0.172E+01 0.576E+01 0.422E+01 0.128E-03 -.121E-03 -.400E-02 -.199E+01 -.212E+02 -.521E+02 0.306E+01 0.255E+02 0.470E+02 -.118E+01 -.436E+01 0.520E+01 -.195E-04 -.220E-04 -.475E-02 0.613E+01 0.455E+02 -.124E+03 -.788E+01 -.515E+02 0.120E+03 0.172E+01 0.576E+01 0.422E+01 0.128E-03 -.122E-03 -.399E-02 0.687E+02 -.176E+01 -.233E+03 -.751E+02 0.167E+01 0.239E+03 0.652E+01 0.103E+00 -.505E+01 -.843E-03 0.523E-04 0.361E-03 0.402E+02 0.151E+01 -.484E+01 -.467E+02 -.191E+01 -.677E-02 0.651E+01 0.323E+00 0.476E+01 0.397E-04 0.187E-04 -.491E-02 0.687E+02 -.176E+01 -.233E+03 -.751E+02 0.167E+01 0.239E+03 0.652E+01 0.103E+00 -.505E+01 -.843E-03 0.540E-04 0.360E-03 0.402E+02 0.151E+01 -.484E+01 -.467E+02 -.191E+01 -.677E-02 0.651E+01 0.323E+00 0.476E+01 0.353E-04 0.412E-04 -.487E-02 -.659E+02 0.229E+02 -.228E+03 0.725E+02 -.259E+02 0.232E+03 -.667E+01 0.297E+01 -.393E+01 0.103E-02 -.393E-03 -.917E-04 -.313E+02 0.158E+02 -.160E+02 0.375E+02 -.179E+02 0.120E+02 -.623E+01 0.207E+01 0.390E+01 -.259E-05 0.226E-05 -.482E-02 -.659E+02 0.229E+02 -.228E+03 0.725E+02 -.259E+02 0.232E+03 -.667E+01 0.297E+01 -.393E+01 0.103E-02 -.395E-03 -.914E-04 -.313E+02 0.158E+02 -.160E+02 0.375E+02 -.179E+02 0.120E+02 -.623E+01 0.207E+01 0.390E+01 -.109E-05 -.146E-04 -.486E-02 ----------------------------------------------------------------------------------------------- -.681E+01 0.729E+02 0.713E+02 0.533E-12 -.115E-11 -.422E-11 0.681E+01 -.729E+02 -.701E+02 0.671E-02 -.188E-01 -.119E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09826 -0.10474 15.11597 0.062060 -0.017039 -0.039378 3.50698 4.84556 15.11597 0.062060 -0.017039 -0.039378 6.78555 9.13215 21.19649 -0.030206 -0.003685 -0.064487 3.18031 4.18185 21.19649 -0.030206 -0.003685 -0.064487 3.15097 8.05386 18.84779 -0.129079 0.226378 -0.058095 3.87242 1.71967 12.54267 0.058439 -0.259385 -0.077074 6.75621 3.10356 18.84779 -0.129079 0.226378 -0.058095 0.26718 6.66996 12.54267 0.058439 -0.259385 -0.077074 0.79676 2.29275 18.77441 0.053220 -0.018534 -0.132061 6.42773 7.69884 12.39963 -0.025101 0.073708 -0.053960 4.40200 7.24305 18.77441 0.053220 -0.018534 -0.132061 2.82249 2.74855 12.39963 -0.025101 0.073708 -0.053960 3.07484 8.64767 20.26753 0.049885 -0.003140 0.052199 3.82949 0.68400 11.53344 0.018339 0.102567 0.066398 6.68008 3.69738 20.26753 0.049885 -0.003140 0.052199 0.22425 5.63430 11.53344 0.018339 0.102567 0.066398 3.14628 9.13984 17.88617 0.018411 -0.133723 0.046067 3.66245 1.05917 13.94931 -0.034432 0.046377 -0.018301 6.75152 4.18955 17.88617 0.018411 -0.133723 0.046067 0.05722 6.00947 13.94931 -0.034432 0.046377 -0.018301 1.98405 7.12455 18.70565 0.068727 0.124837 -0.081820 5.22735 2.38940 12.62061 -0.094637 -0.051391 0.025236 5.58928 2.17426 18.70565 0.068727 0.124837 -0.081820 1.62211 7.33969 12.62061 -0.094637 -0.051391 0.025236 1.36297 0.76746 16.35996 0.108961 -0.030254 -0.043461 5.37949 8.99245 14.34868 0.122187 -0.295314 -0.038811 4.96821 5.71775 16.35996 0.108961 -0.030254 -0.043461 1.77426 4.04215 14.34868 0.122187 -0.295314 -0.038811 2.26010 4.88764 16.92593 -0.085954 -0.013124 0.001633 4.84506 4.79992 13.63761 -0.159286 -0.016391 0.010536 5.86534 -0.06265 16.92593 -0.085954 -0.013124 0.001633 1.23983 9.75021 13.63761 -0.159286 -0.016391 0.010536 0.57212 7.85732 15.74859 -0.090420 -0.018031 -0.016252 6.65316 1.94742 14.71134 -0.025909 -0.077195 0.107373 4.17736 2.90702 15.74859 -0.090420 -0.018031 -0.016252 3.04792 6.89771 14.71134 -0.025909 -0.077195 0.107373 1.13249 0.52067 20.62443 0.012911 0.133026 -0.149112 1.18033 8.07398 22.08556 0.252112 0.074965 -0.034698 4.73772 5.47097 20.62443 0.012911 0.133026 -0.149112 4.78557 3.12369 22.08556 0.252112 0.074965 -0.034698 1.63601 5.34955 20.57900 0.001933 0.090139 0.153166 1.95745 2.68079 22.02734 -0.029106 0.141829 0.233947 5.24125 0.39926 20.57900 0.001933 0.090139 0.153166 5.56268 7.63108 22.02734 -0.029106 0.141829 0.233947 3.15356 5.25485 23.05407 0.022342 0.019513 0.052289 3.26687 3.10245 19.53631 -0.075022 -0.054424 -0.109361 6.75879 0.30456 23.05407 0.022342 0.019513 0.052289 6.87211 8.05274 19.53631 -0.075022 -0.054424 -0.109361 1.14989 1.38178 17.08450 -0.012069 0.041521 0.072707 5.69131 8.45568 13.52913 -0.022628 0.115049 0.004247 4.75513 6.33208 17.08450 -0.012069 0.041521 0.072707 2.08607 3.50539 13.52913 -0.022628 0.115049 0.004247 2.08536 0.20018 16.69606 -0.077783 0.014379 0.021742 4.72283 9.69744 14.05763 -0.131359 0.076092 -0.040939 5.69059 5.15047 16.69606 -0.077783 0.014379 0.021742 1.11760 4.74714 14.05763 -0.131359 0.076092 -0.040939 1.40050 4.53749 16.61531 0.126086 0.029397 -0.007219 5.70481 5.28907 13.70001 0.136855 -0.007247 0.015198 5.00573 9.48778 16.61531 0.126086 0.029397 -0.007219 2.09958 0.33877 13.70001 0.136855 -0.007247 0.015198 2.06048 5.78302 17.26504 -0.062218 0.032655 0.008576 4.98061 4.00069 13.05141 0.051237 0.110295 0.093037 5.66572 0.83273 17.26504 -0.062218 0.032655 0.008576 1.37537 8.95098 13.05141 0.051237 0.110295 0.093037 1.53881 7.80553 15.57145 0.104737 -0.023991 -0.020462 6.12685 2.06759 13.82851 -0.039768 0.017913 -0.035741 5.14405 2.85524 15.57145 0.104737 -0.023991 -0.020462 2.52161 7.01789 13.82851 -0.039768 0.017913 -0.035741 0.25425 7.14460 15.08420 -0.099766 0.000655 0.085998 0.25538 2.48437 14.59813 0.088126 0.052253 -0.046572 3.85949 2.19430 15.08420 -0.099766 0.000655 0.085998 3.86061 7.43467 14.59813 0.088126 0.052253 -0.046572 0.96131 1.09639 19.80193 -0.001712 0.010103 0.068853 0.96377 7.13158 22.18595 -0.019240 -0.186162 -0.113729 4.56654 6.04668 19.80193 -0.001712 0.010103 0.068853 4.56900 2.18129 22.18595 -0.019240 -0.186162 -0.113729 1.91939 9.83577 20.39747 -0.012649 0.077120 -0.058104 1.96319 8.09768 21.45439 -0.075954 0.001479 0.071413 5.52463 4.88548 20.39747 -0.012649 0.077120 -0.058104 5.56843 3.14738 21.45439 -0.075954 0.001479 0.071413 0.80673 4.84655 20.37020 -0.044944 -0.125030 0.054346 1.15853 2.87044 22.55016 0.013107 0.000166 -0.051852 4.41196 -0.10375 20.37020 -0.044944 -0.125030 0.054346 4.76376 7.82073 22.55016 0.013107 0.000166 -0.051852 1.80055 5.98704 19.81112 -0.094087 -0.043520 0.082833 1.70270 1.89833 21.45732 -0.019918 -0.139763 -0.006842 5.40579 1.03674 19.81112 -0.094087 -0.043520 0.082833 5.30794 6.84863 21.45732 -0.019918 -0.139763 -0.006842 2.39399 5.22628 23.66705 0.086443 -0.003057 0.006619 2.47900 3.06030 18.94813 0.054282 -0.046283 -0.066615 5.99923 0.27599 23.66705 0.086443 -0.003057 0.006619 6.08423 8.01060 18.94813 0.054282 -0.046283 -0.066615 0.31713 -0.05081 23.54212 -0.014490 -0.023351 0.104875 0.46893 7.78495 19.02475 -0.002664 -0.022383 -0.074344 3.92236 4.89949 23.54212 -0.014490 -0.023351 0.104875 4.07416 2.83465 19.02475 -0.002664 -0.022383 -0.074344 ----------------------------------------------------------------------------------- total drift: -0.000221 0.002014 0.006078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1106935075 eV energy without entropy= -504.0895073400 energy(sigma->0) = -504.10010042 d Force = 0.8399539E-02[ 0.269E-03, 0.165E-01] d Energy = 0.8370271E-02 0.293E-04 d Force = 0.6512364E+01[ 0.657E+01, 0.645E+01] d Ewald = 0.6512383E+01-0.185E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6349774E-02 (-0.1180181E+01) number of electron 319.9999965 magnetization augmentation part 24.2943943 magnetization free energy = -0.498953834281E+03 energy without entropy= -0.498932974819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2285175E-01 (-0.2617160E-01) number of electron 319.9999965 magnetization augmentation part 24.2834940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0801 1.0801 free energy = -0.498976686029E+03 energy without entropy= -0.498955194551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1405273E-02 (-0.8476937E-03) number of electron 319.9999965 magnetization augmentation part 24.3249202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 1.1931 0.4440 free energy = -0.498978091303E+03 energy without entropy= -0.498962988716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1860124E-02 (-0.6648347E-03) number of electron 319.9999965 magnetization augmentation part 24.2777525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 1.8144 0.9777 0.2429 free energy = -0.498976231179E+03 energy without entropy= -0.498955058110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2411696E-03 (-0.1415583E-02) number of electron 319.9999965 magnetization augmentation part 24.2821195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 1.8743 0.9797 0.2264 0.1626 free energy = -0.498976472349E+03 energy without entropy= -0.498956231434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1744822E-02 (-0.1100151E-02) number of electron 319.9999965 magnetization augmentation part 24.2844653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 2.1555 0.9507 0.9507 0.2625 0.1275 free energy = -0.498974727527E+03 energy without entropy= -0.498953319524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5532783E-03 (-0.8024267E-04) number of electron 319.9999965 magnetization augmentation part 24.2930541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 2.3738 1.2459 1.2459 0.7675 0.2649 0.1274 free energy = -0.498974174249E+03 energy without entropy= -0.498953042010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4103892E-04 (-0.1464624E-04) number of electron 319.9999965 magnetization augmentation part 24.2953740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 2.4391 1.2410 1.2410 0.7847 0.7847 0.2638 0.1273 free energy = -0.498974215288E+03 energy without entropy= -0.498953357316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3461117E-04 (-0.2238878E-05) number of electron 319.9999965 magnetization augmentation part 24.2929801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 2.3733 1.1502 1.1502 1.1743 1.1743 0.8250 0.2639 0.1273 free energy = -0.498974180677E+03 energy without entropy= -0.498953088287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2025608E-05 (-0.9503934E-06) number of electron 319.9999965 magnetization augmentation part 24.2929801 magnetization free energy = -0.498974182702E+03 energy without entropy= -0.498953099153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5074 2 -41.5074 3 -44.3985 4 -44.3985 5 -99.8580 6 -96.0984 7 -99.8580 8 -96.0985 9 -79.5893 10 -75.7995 11 -79.5893 12 -75.7994 13 -79.7890 14 -75.4712 15 -79.7890 16 -75.4711 17 -79.1894 18 -76.2373 19 -79.1894 20 -76.2373 21 -79.6364 22 -76.0286 23 -79.6364 24 -76.0287 25 -78.4780 26 -77.0279 27 -78.4780 28 -77.0279 29 -78.6983 30 -76.5464 31 -78.6983 32 -76.5464 33 -77.3207 34 -77.4847 35 -77.3207 36 -77.4848 37 -80.4924 38 -80.8764 39 -80.4924 40 -80.8764 41 -80.2273 42 -80.8693 43 -80.2273 44 -80.8693 45 -81.7570 46 -79.8469 47 -81.7570 48 -79.8469 49 -42.3963 50 -39.7313 51 -42.3963 52 -39.7313 53 -42.2565 54 -40.0870 55 -42.2565 56 -40.0870 57 -42.4643 58 -39.9152 59 -42.4643 60 -39.9152 61 -42.4583 62 -39.7195 63 -42.4583 64 -39.7195 65 -41.0825 66 -39.8613 67 -41.0825 68 -39.8614 69 -40.0944 70 -41.1934 71 -40.0943 72 -41.1934 73 -43.3297 74 -44.7213 75 -43.3297 76 -44.7213 77 -43.6412 78 -43.9513 79 -43.6412 80 -43.9513 81 -43.6048 82 -44.9584 83 -43.6048 84 -44.9584 85 -43.2568 86 -43.8189 87 -43.2568 88 -43.8189 89 -45.5947 90 -43.3202 91 -45.5947 92 -43.3202 93 -45.4255 94 -43.0847 95 -45.4255 96 -43.0847 E-fermi : -1.9402 XC(G=0): -4.3624 alpha+bet : -3.1374 Fermi energy: -1.9402411309 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3078 2.00000 2 -28.2915 2.00000 3 -26.4374 2.00000 4 -26.4285 2.00000 5 -25.6770 2.00000 6 -25.5954 2.00000 7 -25.5810 2.00000 8 -25.4699 2.00000 9 -25.0767 2.00000 10 -24.9850 2.00000 11 -24.8762 2.00000 12 -24.8615 2.00000 13 -24.5258 2.00000 14 -24.5190 2.00000 15 -24.5060 2.00000 16 -24.5003 2.00000 17 -24.1428 2.00000 18 -24.1396 2.00000 19 -24.1063 2.00000 20 -24.0734 2.00000 21 -23.9589 2.00000 22 -23.8711 2.00000 23 -23.4468 2.00000 24 -23.4258 2.00000 25 -23.2171 2.00000 26 -23.2068 2.00000 27 -22.1484 2.00000 28 -22.1258 2.00000 29 -21.8432 2.00000 30 -21.8337 2.00000 31 -21.6118 2.00000 32 -21.5210 2.00000 33 -21.2297 2.00000 34 -21.1359 2.00000 35 -20.4115 2.00000 36 -20.4086 2.00000 37 -20.3378 2.00000 38 -20.2951 2.00000 39 -20.2431 2.00000 40 -20.1269 2.00000 41 -14.6592 2.00000 42 -14.2997 2.00000 43 -14.2799 2.00000 44 -14.2657 2.00000 45 -13.7213 2.00000 46 -13.4801 2.00000 47 -13.3903 2.00000 48 -13.2746 2.00000 49 -13.1252 2.00000 50 -12.9248 2.00000 51 -12.9037 2.00000 52 -12.6776 2.00000 53 -12.5223 2.00000 54 -12.4790 2.00000 55 -11.8248 2.00000 56 -11.6656 2.00000 57 -11.6429 2.00000 58 -11.4544 2.00000 59 -11.3982 2.00000 60 -11.3897 2.00000 61 -11.2785 2.00000 62 -11.2461 2.00000 63 -11.1186 2.00000 64 -10.9907 2.00000 65 -10.8684 2.00000 66 -10.8650 2.00000 67 -10.6099 2.00000 68 -10.5974 2.00000 69 -10.5564 2.00000 70 -10.4317 2.00000 71 -10.1549 2.00000 72 -10.1484 2.00000 73 -10.0286 2.00000 74 -9.9623 2.00000 75 -9.9085 2.00000 76 -9.8673 2.00000 77 -9.8482 2.00000 78 -9.7889 2.00000 79 -9.6284 2.00000 80 -9.5632 2.00000 81 -9.5265 2.00000 82 -9.4553 2.00000 83 -9.3988 2.00000 84 -9.3855 2.00000 85 -9.2140 2.00000 86 -8.7109 2.00000 87 -8.6943 2.00000 88 -8.5916 2.00000 89 -8.5732 2.00000 90 -8.4726 2.00000 91 -8.4493 2.00000 92 -8.3188 2.00000 93 -8.2225 2.00000 94 -8.1749 2.00000 95 -8.1631 2.00000 96 -8.1570 2.00000 97 -8.1213 2.00000 98 -7.9730 2.00000 99 -7.9123 2.00000 100 -7.8623 2.00000 101 -7.8116 2.00000 102 -7.7895 2.00000 103 -7.7866 2.00000 104 -7.7029 2.00000 105 -7.6585 2.00000 106 -7.6461 2.00000 107 -7.6162 2.00000 108 -7.6046 2.00000 109 -7.5619 2.00000 110 -7.5130 2.00000 111 -7.4327 2.00000 112 -7.3578 2.00000 113 -7.3488 2.00000 114 -7.3172 2.00000 115 -7.0842 2.00000 116 -6.9371 2.00000 117 -6.8398 2.00000 118 -6.8340 2.00000 119 -6.7149 2.00000 120 -6.7003 2.00000 121 -6.6990 2.00000 122 -6.6116 2.00000 123 -6.5192 2.00000 124 -6.4205 2.00000 125 -6.3192 2.00000 126 -6.1031 2.00000 127 -6.0385 2.00000 128 -5.9907 2.00000 129 -5.9049 2.00000 130 -5.8921 2.00000 131 -5.8549 2.00000 132 -5.8147 2.00000 133 -5.5328 2.00000 134 -5.4620 2.00000 135 -5.2959 2.00000 136 -5.2770 2.00000 137 -4.9390 2.00000 138 -4.8952 2.00000 139 -4.8302 2.00000 140 -4.6609 2.00000 141 -4.6054 2.00000 142 -4.4337 2.00000 143 -4.4158 2.00000 144 -4.3883 2.00000 145 -4.2468 2.00000 146 -4.2330 2.00000 147 -3.9857 2.00000 148 -3.9337 2.00000 149 -3.8617 2.00000 150 -3.8482 2.00000 151 -3.7688 2.00000 152 -3.7612 2.00000 153 -3.4294 2.00000 154 -3.3888 2.00000 155 -2.5335 2.00000 156 -2.4460 2.00000 157 -2.2844 2.00000 158 -2.2010 2.00000 159 -2.0066 1.93951 160 -1.9745 1.66683 161 -1.9715 1.62274 162 -0.8703 0.00000 163 -0.0480 0.00000 164 0.0182 0.00000 165 0.6370 0.00000 166 0.9657 0.00000 167 1.2350 0.00000 168 1.4605 0.00000 169 1.5779 0.00000 170 1.6967 0.00000 171 1.9265 0.00000 172 2.0618 0.00000 173 2.2403 0.00000 174 2.3962 0.00000 175 2.4822 0.00000 176 2.6860 0.00000 177 2.7053 0.00000 178 2.8184 0.00000 179 2.9953 0.00000 180 3.0634 0.00000 181 3.0696 0.00000 182 3.1095 0.00000 183 3.1463 0.00000 184 3.2630 0.00000 185 3.3791 0.00000 186 3.4162 0.00000 187 3.6229 0.00000 188 3.6253 0.00000 189 3.7353 0.00000 190 3.7845 0.00000 191 3.8263 0.00000 192 3.9906 0.00000 193 4.0217 0.00000 194 4.0263 0.00000 195 4.1928 0.00000 196 4.1942 0.00000 197 4.2488 0.00000 198 4.2538 0.00000 199 4.3912 0.00000 200 4.4705 0.00000 201 4.5500 0.00000 202 4.7725 0.00000 203 4.8197 0.00000 204 4.8465 0.00000 205 4.8747 0.00000 206 4.9257 0.00000 207 5.1370 0.00000 208 5.1485 0.00000 209 5.2801 0.00000 210 5.3291 0.00000 211 5.3842 0.00000 212 5.3874 0.00000 213 5.4267 0.00000 214 5.5188 0.00000 215 5.6394 0.00000 216 5.6457 0.00000 217 5.6763 0.00000 218 5.6919 0.00000 219 5.7559 0.00000 220 5.7640 0.00000 221 5.8236 0.00000 222 5.8440 0.00000 223 5.8942 0.00000 224 5.9229 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3017 2.00000 2 -28.2935 2.00000 3 -26.4350 2.00000 4 -26.4306 2.00000 5 -25.6663 2.00000 6 -25.6356 2.00000 7 -25.5341 2.00000 8 -25.4886 2.00000 9 -25.0524 2.00000 10 -25.0047 2.00000 11 -24.8992 2.00000 12 -24.8885 2.00000 13 -24.5473 2.00000 14 -24.5425 2.00000 15 -24.5137 2.00000 16 -24.5044 2.00000 17 -24.1738 2.00000 18 -24.1645 2.00000 19 -24.0361 2.00000 20 -24.0198 2.00000 21 -23.9155 2.00000 22 -23.8595 2.00000 23 -23.4467 2.00000 24 -23.4362 2.00000 25 -23.2118 2.00000 26 -23.2063 2.00000 27 -22.1418 2.00000 28 -22.1298 2.00000 29 -21.8615 2.00000 30 -21.8547 2.00000 31 -21.5723 2.00000 32 -21.5260 2.00000 33 -21.2042 2.00000 34 -21.1600 2.00000 35 -20.4014 2.00000 36 -20.3949 2.00000 37 -20.3578 2.00000 38 -20.3254 2.00000 39 -20.1991 2.00000 40 -20.1446 2.00000 41 -14.6389 2.00000 42 -14.4698 2.00000 43 -14.2951 2.00000 44 -14.2854 2.00000 45 -13.6802 2.00000 46 -13.5690 2.00000 47 -13.3747 2.00000 48 -13.3136 2.00000 49 -13.0651 2.00000 50 -12.9648 2.00000 51 -12.8024 2.00000 52 -12.7637 2.00000 53 -12.6095 2.00000 54 -12.4264 2.00000 55 -11.7770 2.00000 56 -11.7646 2.00000 57 -11.4824 2.00000 58 -11.4539 2.00000 59 -11.3590 2.00000 60 -11.3137 2.00000 61 -11.1830 2.00000 62 -11.1450 2.00000 63 -11.0229 2.00000 64 -10.9341 2.00000 65 -10.8496 2.00000 66 -10.7763 2.00000 67 -10.7235 2.00000 68 -10.6790 2.00000 69 -10.5883 2.00000 70 -10.5094 2.00000 71 -10.1745 2.00000 72 -10.1571 2.00000 73 -9.9571 2.00000 74 -9.9436 2.00000 75 -9.9132 2.00000 76 -9.8059 2.00000 77 -9.7582 2.00000 78 -9.7337 2.00000 79 -9.7084 2.00000 80 -9.6425 2.00000 81 -9.5119 2.00000 82 -9.4401 2.00000 83 -9.4202 2.00000 84 -9.3717 2.00000 85 -9.1671 2.00000 86 -8.8811 2.00000 87 -8.6551 2.00000 88 -8.5944 2.00000 89 -8.5711 2.00000 90 -8.5048 2.00000 91 -8.4348 2.00000 92 -8.3173 2.00000 93 -8.2404 2.00000 94 -8.1768 2.00000 95 -8.1039 2.00000 96 -8.0964 2.00000 97 -8.0717 2.00000 98 -8.0199 2.00000 99 -7.9501 2.00000 100 -7.9091 2.00000 101 -7.8783 2.00000 102 -7.8690 2.00000 103 -7.7779 2.00000 104 -7.7479 2.00000 105 -7.7312 2.00000 106 -7.6469 2.00000 107 -7.5831 2.00000 108 -7.5454 2.00000 109 -7.5410 2.00000 110 -7.4773 2.00000 111 -7.4749 2.00000 112 -7.4162 2.00000 113 -7.3538 2.00000 114 -7.3444 2.00000 115 -7.0149 2.00000 116 -6.9617 2.00000 117 -6.8659 2.00000 118 -6.8372 2.00000 119 -6.7131 2.00000 120 -6.6835 2.00000 121 -6.6688 2.00000 122 -6.6348 2.00000 123 -6.4181 2.00000 124 -6.3978 2.00000 125 -6.2469 2.00000 126 -6.1431 2.00000 127 -6.0943 2.00000 128 -6.0705 2.00000 129 -5.9134 2.00000 130 -5.9051 2.00000 131 -5.8868 2.00000 132 -5.8682 2.00000 133 -5.5534 2.00000 134 -5.5022 2.00000 135 -5.2803 2.00000 136 -5.2602 2.00000 137 -4.9641 2.00000 138 -4.9240 2.00000 139 -4.8237 2.00000 140 -4.7705 2.00000 141 -4.5254 2.00000 142 -4.4471 2.00000 143 -4.3848 2.00000 144 -4.3505 2.00000 145 -4.2766 2.00000 146 -4.2681 2.00000 147 -3.9684 2.00000 148 -3.9531 2.00000 149 -3.8439 2.00000 150 -3.8406 2.00000 151 -3.7794 2.00000 152 -3.7780 2.00000 153 -3.4135 2.00000 154 -3.3914 2.00000 155 -2.5044 2.00000 156 -2.4613 2.00000 157 -2.2599 2.00000 158 -2.2193 2.00000 159 -2.0046 1.93132 160 -1.9885 1.82809 161 -1.6218 0.00000 162 -0.8775 0.00000 163 -0.1692 0.00000 164 0.2899 0.00000 165 0.2944 0.00000 166 0.6531 0.00000 167 1.0000 0.00000 168 1.3686 0.00000 169 1.4138 0.00000 170 1.9972 0.00000 171 2.0818 0.00000 172 2.2532 0.00000 173 2.3776 0.00000 174 2.6304 0.00000 175 2.6353 0.00000 176 2.6754 0.00000 177 2.7845 0.00000 178 2.8395 0.00000 179 3.0320 0.00000 180 3.0445 0.00000 181 3.0713 0.00000 182 3.2214 0.00000 183 3.2460 0.00000 184 3.3691 0.00000 185 3.3747 0.00000 186 3.4823 0.00000 187 3.4895 0.00000 188 3.6447 0.00000 189 3.6562 0.00000 190 3.7504 0.00000 191 3.8714 0.00000 192 3.8748 0.00000 193 4.0269 0.00000 194 4.0548 0.00000 195 4.1808 0.00000 196 4.2863 0.00000 197 4.3102 0.00000 198 4.3739 0.00000 199 4.4264 0.00000 200 4.5485 0.00000 201 4.5558 0.00000 202 4.6147 0.00000 203 4.7225 0.00000 204 4.7261 0.00000 205 4.8467 0.00000 206 4.9693 0.00000 207 4.9913 0.00000 208 5.1128 0.00000 209 5.1860 0.00000 210 5.2398 0.00000 211 5.3571 0.00000 212 5.3898 0.00000 213 5.4073 0.00000 214 5.4822 0.00000 215 5.5233 0.00000 216 5.5755 0.00000 217 5.6928 0.00000 218 5.7157 0.00000 219 5.8010 0.00000 220 5.8054 0.00000 221 5.9082 0.00000 222 5.9138 0.00000 223 5.9613 0.00000 224 6.0506 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2997 2.00000 2 -28.2997 2.00000 3 -26.4329 2.00000 4 -26.4329 2.00000 5 -25.6537 2.00000 6 -25.6537 2.00000 7 -25.5098 2.00000 8 -25.5098 2.00000 9 -25.0229 2.00000 10 -25.0229 2.00000 11 -24.8765 2.00000 12 -24.8765 2.00000 13 -24.5173 2.00000 14 -24.5173 2.00000 15 -24.5097 2.00000 16 -24.5096 2.00000 17 -24.1452 2.00000 18 -24.1452 2.00000 19 -24.0883 2.00000 20 -24.0883 2.00000 21 -23.9082 2.00000 22 -23.9082 2.00000 23 -23.4372 2.00000 24 -23.4372 2.00000 25 -23.2125 2.00000 26 -23.2125 2.00000 27 -22.1381 2.00000 28 -22.1381 2.00000 29 -21.8385 2.00000 30 -21.8384 2.00000 31 -21.5649 2.00000 32 -21.5649 2.00000 33 -21.1869 2.00000 34 -21.1869 2.00000 35 -20.4096 2.00000 36 -20.4096 2.00000 37 -20.3159 2.00000 38 -20.3159 2.00000 39 -20.1824 2.00000 40 -20.1823 2.00000 41 -14.5073 2.00000 42 -14.5073 2.00000 43 -14.2902 2.00000 44 -14.2902 2.00000 45 -13.5499 2.00000 46 -13.5499 2.00000 47 -13.3221 2.00000 48 -13.3221 2.00000 49 -12.9538 2.00000 50 -12.9538 2.00000 51 -12.8336 2.00000 52 -12.8336 2.00000 53 -12.6132 2.00000 54 -12.6132 2.00000 55 -11.6333 2.00000 56 -11.6333 2.00000 57 -11.5415 2.00000 58 -11.5415 2.00000 59 -11.4411 2.00000 60 -11.4411 2.00000 61 -11.2780 2.00000 62 -11.2780 2.00000 63 -10.9636 2.00000 64 -10.9636 2.00000 65 -10.7975 2.00000 66 -10.7974 2.00000 67 -10.7087 2.00000 68 -10.7087 2.00000 69 -10.6365 2.00000 70 -10.6365 2.00000 71 -10.1352 2.00000 72 -10.1352 2.00000 73 -9.9981 2.00000 74 -9.9980 2.00000 75 -9.8629 2.00000 76 -9.8629 2.00000 77 -9.6532 2.00000 78 -9.6531 2.00000 79 -9.6034 2.00000 80 -9.6034 2.00000 81 -9.5443 2.00000 82 -9.5443 2.00000 83 -9.4457 2.00000 84 -9.4456 2.00000 85 -9.0337 2.00000 86 -9.0337 2.00000 87 -8.6108 2.00000 88 -8.6108 2.00000 89 -8.5028 2.00000 90 -8.5028 2.00000 91 -8.3160 2.00000 92 -8.3160 2.00000 93 -8.2703 2.00000 94 -8.2703 2.00000 95 -8.1140 2.00000 96 -8.1140 2.00000 97 -8.0330 2.00000 98 -8.0330 2.00000 99 -7.8966 2.00000 100 -7.8966 2.00000 101 -7.8244 2.00000 102 -7.8244 2.00000 103 -7.7087 2.00000 104 -7.7087 2.00000 105 -7.6310 2.00000 106 -7.6309 2.00000 107 -7.5995 2.00000 108 -7.5995 2.00000 109 -7.5450 2.00000 110 -7.5450 2.00000 111 -7.4022 2.00000 112 -7.4022 2.00000 113 -7.3672 2.00000 114 -7.3672 2.00000 115 -7.0778 2.00000 116 -7.0777 2.00000 117 -6.8411 2.00000 118 -6.8411 2.00000 119 -6.6923 2.00000 120 -6.6923 2.00000 121 -6.6680 2.00000 122 -6.6680 2.00000 123 -6.4416 2.00000 124 -6.4416 2.00000 125 -6.1656 2.00000 126 -6.1656 2.00000 127 -6.0400 2.00000 128 -6.0400 2.00000 129 -5.8937 2.00000 130 -5.8937 2.00000 131 -5.8400 2.00000 132 -5.8400 2.00000 133 -5.4909 2.00000 134 -5.4909 2.00000 135 -5.2946 2.00000 136 -5.2946 2.00000 137 -4.9179 2.00000 138 -4.9179 2.00000 139 -4.7207 2.00000 140 -4.7207 2.00000 141 -4.5166 2.00000 142 -4.5166 2.00000 143 -4.4083 2.00000 144 -4.4083 2.00000 145 -4.2676 2.00000 146 -4.2675 2.00000 147 -3.9572 2.00000 148 -3.9572 2.00000 149 -3.8319 2.00000 150 -3.8318 2.00000 151 -3.7894 2.00000 152 -3.7894 2.00000 153 -3.4065 2.00000 154 -3.4065 2.00000 155 -2.4852 2.00000 156 -2.4851 2.00000 157 -2.2423 2.00000 158 -2.2422 2.00000 159 -1.9937 1.86930 160 -1.9937 1.86915 161 -1.5808 0.00000 162 -1.5808 0.00000 163 0.4153 0.00000 164 0.4153 0.00000 165 0.7584 0.00000 166 0.7584 0.00000 167 1.2709 0.00000 168 1.2709 0.00000 169 1.4339 0.00000 170 1.4339 0.00000 171 1.7623 0.00000 172 1.7623 0.00000 173 2.4005 0.00000 174 2.4005 0.00000 175 2.6051 0.00000 176 2.6051 0.00000 177 2.8349 0.00000 178 2.8349 0.00000 179 3.0262 0.00000 180 3.0263 0.00000 181 3.1392 0.00000 182 3.1392 0.00000 183 3.2471 0.00000 184 3.2471 0.00000 185 3.5007 0.00000 186 3.5007 0.00000 187 3.6023 0.00000 188 3.6023 0.00000 189 3.7539 0.00000 190 3.7540 0.00000 191 3.8949 0.00000 192 3.8950 0.00000 193 4.1100 0.00000 194 4.1101 0.00000 195 4.2746 0.00000 196 4.2746 0.00000 197 4.3597 0.00000 198 4.3597 0.00000 199 4.4996 0.00000 200 4.4996 0.00000 201 4.6152 0.00000 202 4.6153 0.00000 203 4.7327 0.00000 204 4.7327 0.00000 205 4.8503 0.00000 206 4.8503 0.00000 207 5.0684 0.00000 208 5.0685 0.00000 209 5.1700 0.00000 210 5.1700 0.00000 211 5.2817 0.00000 212 5.2818 0.00000 213 5.3585 0.00000 214 5.3585 0.00000 215 5.5417 0.00000 216 5.5417 0.00000 217 5.6780 0.00000 218 5.6781 0.00000 219 5.7102 0.00000 220 5.7103 0.00000 221 5.8477 0.00000 222 5.8477 0.00000 223 5.9600 0.00000 224 5.9600 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2984 2.00000 2 -28.2968 2.00000 3 -26.4329 2.00000 4 -26.4326 2.00000 5 -25.6791 2.00000 6 -25.6113 2.00000 7 -25.5509 2.00000 8 -25.4880 2.00000 9 -25.0475 2.00000 10 -24.9889 2.00000 11 -24.9407 2.00000 12 -24.8477 2.00000 13 -24.5738 2.00000 14 -24.5368 2.00000 15 -24.5094 2.00000 16 -24.5087 2.00000 17 -24.1695 2.00000 18 -24.1687 2.00000 19 -24.0425 2.00000 20 -24.0104 2.00000 21 -23.9005 2.00000 22 -23.8722 2.00000 23 -23.4436 2.00000 24 -23.4390 2.00000 25 -23.2148 2.00000 26 -23.2037 2.00000 27 -22.1373 2.00000 28 -22.1353 2.00000 29 -21.8637 2.00000 30 -21.8553 2.00000 31 -21.5667 2.00000 32 -21.5211 2.00000 33 -21.2190 2.00000 34 -21.1518 2.00000 35 -20.3990 2.00000 36 -20.3983 2.00000 37 -20.3513 2.00000 38 -20.3375 2.00000 39 -20.1843 2.00000 40 -20.1530 2.00000 41 -14.6353 2.00000 42 -14.4808 2.00000 43 -14.2983 2.00000 44 -14.2833 2.00000 45 -13.7418 2.00000 46 -13.4369 2.00000 47 -13.3596 2.00000 48 -13.3342 2.00000 49 -13.0590 2.00000 50 -12.9381 2.00000 51 -12.8217 2.00000 52 -12.8091 2.00000 53 -12.5805 2.00000 54 -12.5793 2.00000 55 -11.6804 2.00000 56 -11.5907 2.00000 57 -11.5320 2.00000 58 -11.5217 2.00000 59 -11.4246 2.00000 60 -11.3185 2.00000 61 -11.1684 2.00000 62 -11.1560 2.00000 63 -10.9663 2.00000 64 -10.9367 2.00000 65 -10.8639 2.00000 66 -10.7730 2.00000 67 -10.7109 2.00000 68 -10.6667 2.00000 69 -10.6423 2.00000 70 -10.5444 2.00000 71 -10.1564 2.00000 72 -10.1212 2.00000 73 -9.9908 2.00000 74 -9.9458 2.00000 75 -9.8879 2.00000 76 -9.8351 2.00000 77 -9.7618 2.00000 78 -9.6967 2.00000 79 -9.6913 2.00000 80 -9.5790 2.00000 81 -9.5493 2.00000 82 -9.4506 2.00000 83 -9.4384 2.00000 84 -9.3712 2.00000 85 -9.0952 2.00000 86 -9.0806 2.00000 87 -8.6668 2.00000 88 -8.5771 2.00000 89 -8.5393 2.00000 90 -8.5101 2.00000 91 -8.3894 2.00000 92 -8.3605 2.00000 93 -8.1930 2.00000 94 -8.1689 2.00000 95 -8.1663 2.00000 96 -8.0800 2.00000 97 -8.0561 2.00000 98 -8.0198 2.00000 99 -7.9790 2.00000 100 -7.9004 2.00000 101 -7.8497 2.00000 102 -7.8367 2.00000 103 -7.7289 2.00000 104 -7.7212 2.00000 105 -7.6694 2.00000 106 -7.6218 2.00000 107 -7.5798 2.00000 108 -7.5697 2.00000 109 -7.5444 2.00000 110 -7.4885 2.00000 111 -7.4490 2.00000 112 -7.4154 2.00000 113 -7.3832 2.00000 114 -7.3512 2.00000 115 -7.1290 2.00000 116 -7.0392 2.00000 117 -6.9194 2.00000 118 -6.7787 2.00000 119 -6.6942 2.00000 120 -6.6777 2.00000 121 -6.6608 2.00000 122 -6.6379 2.00000 123 -6.4414 2.00000 124 -6.3085 2.00000 125 -6.2196 2.00000 126 -6.1806 2.00000 127 -6.1250 2.00000 128 -6.0880 2.00000 129 -5.9357 2.00000 130 -5.9014 2.00000 131 -5.8747 2.00000 132 -5.8570 2.00000 133 -5.5866 2.00000 134 -5.4544 2.00000 135 -5.2648 2.00000 136 -5.2624 2.00000 137 -4.9599 2.00000 138 -4.9179 2.00000 139 -4.8371 2.00000 140 -4.7434 2.00000 141 -4.5103 2.00000 142 -4.4848 2.00000 143 -4.3927 2.00000 144 -4.3583 2.00000 145 -4.2747 2.00000 146 -4.2576 2.00000 147 -3.9700 2.00000 148 -3.9440 2.00000 149 -3.8600 2.00000 150 -3.8248 2.00000 151 -3.8033 2.00000 152 -3.7733 2.00000 153 -3.4120 2.00000 154 -3.3859 2.00000 155 -2.5191 2.00000 156 -2.4583 2.00000 157 -2.2593 2.00000 158 -2.2105 2.00000 159 -1.9980 1.89794 160 -1.9923 1.85889 161 -1.2883 0.00000 162 -1.2863 0.00000 163 -0.2408 0.00000 164 -0.1113 0.00000 165 0.7755 0.00000 166 0.8717 0.00000 167 1.1906 0.00000 168 1.5002 0.00000 169 1.6703 0.00000 170 1.7287 0.00000 171 1.9214 0.00000 172 1.9722 0.00000 173 2.4530 0.00000 174 2.5358 0.00000 175 2.5820 0.00000 176 2.6272 0.00000 177 2.7412 0.00000 178 2.7862 0.00000 179 2.9110 0.00000 180 3.0087 0.00000 181 3.1548 0.00000 182 3.2510 0.00000 183 3.3020 0.00000 184 3.3431 0.00000 185 3.3504 0.00000 186 3.3858 0.00000 187 3.5849 0.00000 188 3.5963 0.00000 189 3.6528 0.00000 190 3.7938 0.00000 191 3.8796 0.00000 192 3.8935 0.00000 193 3.9816 0.00000 194 4.0976 0.00000 195 4.1743 0.00000 196 4.2119 0.00000 197 4.3053 0.00000 198 4.3593 0.00000 199 4.4984 0.00000 200 4.5755 0.00000 201 4.6976 0.00000 202 4.7154 0.00000 203 4.8034 0.00000 204 4.8145 0.00000 205 4.9352 0.00000 206 5.0289 0.00000 207 5.0316 0.00000 208 5.1092 0.00000 209 5.1402 0.00000 210 5.1699 0.00000 211 5.2754 0.00000 212 5.3523 0.00000 213 5.4812 0.00000 214 5.4937 0.00000 215 5.5471 0.00000 216 5.5813 0.00000 217 5.6047 0.00000 218 5.6501 0.00000 219 5.6797 0.00000 220 5.7518 0.00000 221 5.7905 0.00000 222 5.8792 0.00000 223 5.9085 0.00000 224 6.0047 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.950 0.003 0.011 -0.006 0.006 0.022 -0.012 0.000 0.003 6.918 0.001 -0.000 10.350 0.001 -0.001 0.002 0.011 0.001 6.918 0.001 0.001 10.351 0.002 -0.001 -0.006 -0.000 0.001 6.918 -0.001 0.002 10.349 0.001 0.006 10.350 0.001 -0.001 14.567 0.002 -0.001 0.006 0.022 0.001 10.351 0.002 0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.349 -0.001 0.003 14.565 -0.000 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.007 0.002 0.000 0.001 0.002 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.003 0.000 -0.005 0.008 0.000 -0.005 0.009 -0.001 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.009 -0.035 0.016 0.001 0.004 -0.003 0.008 0.005 -0.010 -0.011 0.016 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.001 0.004 -0.010 -0.000 -0.001 0.002 0.002 0.003 -0.001 -0.007 -0.035 0.001 0.001 0.098 -0.006 -0.000 -0.011 0.001 -0.002 0.001 0.001 0.016 -0.010 0.016 -0.001 0.004 -0.006 0.114 -0.001 0.001 -0.012 -0.010 -0.000 0.009 -0.017 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.008 -0.001 0.002 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.005 -0.000 0.002 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.003 0.004 0.012 -0.010 0.000 0.003 0.001 0.009 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.011 0.001 -0.001 0.016 -0.017 0.000 -0.002 0.002 0.010 0.004 -0.012 0.041 -0.005 0.016 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289664 Edisp (eV): -5.16184 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78165.39907 78163.36355-84707.06102 -157.15098 595.60418 2.86568 Hartree 82920.66317 83157.63112-77184.77380 -70.84909 289.99839 35.76271 E(xc) -1469.71906 -1471.01356 -1472.58844 -0.65707 1.58015 -0.29888 Local ************************157567.55011 210.42058 -811.30281 -52.21452 n-local -844.11477 -839.58427 -851.79237 -0.62462 3.02258 0.88855 augment 204.68301 213.77602 217.54850 1.05848 -4.94146 0.97500 Kinetic 6034.43876 6152.15179 6223.31556 17.19230 -73.74114 13.81128 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.64900 -6.64655 -5.68551 0.07126 0.07401 -0.04056 ------------------------------------------------------------------------------------- Total 2.39804 -0.76016 -0.74831 -0.53913 0.29389 1.74925 in kB 2.06999 -0.65617 -0.64594 -0.46538 0.25369 1.50996 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.340E+01 -.451E+01 0.147E+03 -.278E+01 0.419E+01 -.148E+03 -.563E+00 0.308E+00 0.118E+01 -.142E-03 0.201E-03 0.598E-02 0.340E+01 -.451E+01 0.147E+03 -.278E+01 0.419E+01 -.148E+03 -.563E+00 0.308E+00 0.118E+01 -.119E-03 -.489E-05 0.597E-02 0.632E+01 -.274E+01 -.280E+03 -.647E+01 0.233E+01 0.279E+03 0.105E+00 0.459E+00 0.141E+01 -.196E-03 0.144E-03 0.314E-02 0.632E+01 -.274E+01 -.280E+03 -.647E+01 0.233E+01 0.279E+03 0.105E+00 0.459E+00 0.141E+01 -.195E-03 0.136E-03 0.314E-02 -.960E+00 -.132E+02 -.282E+03 0.107E+01 0.154E+02 0.277E+03 -.247E-01 -.221E+01 0.477E+01 -.116E-02 0.547E-03 0.152E-01 0.384E+01 0.784E+01 0.990E+03 -.536E+01 -.990E+01 -.996E+03 0.149E+01 0.227E+01 0.598E+01 0.211E-03 -.184E-02 0.114E-01 -.960E+00 -.132E+02 -.282E+03 0.107E+01 0.154E+02 0.277E+03 -.247E-01 -.221E+01 0.477E+01 -.118E-02 0.489E-03 0.151E-01 0.384E+01 0.784E+01 0.990E+03 -.536E+01 -.990E+01 -.996E+03 0.149E+01 0.227E+01 0.598E+01 0.235E-03 -.200E-02 0.122E-01 -.192E+03 0.108E+03 -.227E+03 0.228E+03 -.129E+03 0.221E+03 -.361E+02 0.209E+02 0.558E+01 -.741E-03 0.120E-02 0.150E-01 0.211E+03 -.167E+03 0.108E+04 -.242E+03 0.197E+03 -.109E+04 0.314E+02 -.302E+02 0.123E+02 -.476E-02 0.486E-02 0.495E-02 -.192E+03 0.108E+03 -.227E+03 0.228E+03 -.129E+03 0.221E+03 -.361E+02 0.209E+02 0.558E+01 -.736E-03 0.120E-02 0.151E-01 0.211E+03 -.167E+03 0.108E+04 -.242E+03 0.197E+03 -.109E+04 0.314E+02 -.302E+02 0.123E+02 -.432E-02 0.431E-02 0.473E-02 -.213E+02 -.891E+02 -.835E+03 0.232E+02 0.101E+03 0.870E+03 -.188E+01 -.119E+02 -.342E+02 -.249E-03 -.635E-03 0.141E-01 0.670E+01 0.215E+03 0.127E+04 -.817E+01 -.253E+03 -.131E+04 0.147E+01 0.378E+02 0.382E+02 -.329E-03 -.593E-02 -.708E-02 -.213E+02 -.891E+02 -.835E+03 0.232E+02 0.101E+03 0.870E+03 -.188E+01 -.119E+02 -.342E+02 -.257E-03 -.672E-03 0.141E-01 0.670E+01 0.215E+03 0.127E+04 -.817E+01 -.253E+03 -.131E+04 0.147E+01 0.378E+02 0.382E+02 -.345E-03 -.665E-02 -.644E-02 -.564E+01 -.197E+03 0.785E+02 0.681E+01 0.235E+03 -.112E+03 -.119E+01 -.379E+02 0.329E+02 0.336E-03 0.369E-03 0.177E-01 0.564E+02 0.119E+03 0.505E+03 -.626E+02 -.134E+03 -.475E+03 0.612E+01 0.150E+02 -.300E+02 -.542E-03 -.308E-02 0.207E-01 -.564E+01 -.197E+03 0.785E+02 0.681E+01 0.235E+03 -.112E+03 -.119E+01 -.379E+02 0.329E+02 0.302E-03 0.200E-03 0.177E-01 0.564E+02 0.119E+03 0.505E+03 -.626E+02 -.134E+03 -.475E+03 0.612E+01 0.150E+02 -.300E+02 -.630E-03 -.382E-02 0.215E-01 0.177E+03 0.127E+03 -.198E+03 -.210E+03 -.153E+03 0.189E+03 0.322E+02 0.257E+02 0.941E+01 -.512E-03 0.732E-03 0.150E-01 -.253E+03 -.880E+02 0.103E+04 0.289E+03 0.105E+03 -.104E+04 -.366E+02 -.175E+02 0.661E+01 0.494E-02 0.206E-02 0.661E-02 0.177E+03 0.127E+03 -.198E+03 -.210E+03 -.153E+03 0.189E+03 0.322E+02 0.257E+02 0.941E+01 -.533E-03 0.734E-03 0.149E-01 -.253E+03 -.880E+02 0.103E+04 0.289E+03 0.105E+03 -.104E+04 -.366E+02 -.175E+02 0.661E+01 0.494E-02 0.218E-02 0.686E-02 -.241E+02 -.249E+02 0.234E+03 0.112E+02 0.265E+02 -.272E+03 0.128E+02 -.151E+01 0.378E+02 0.659E-03 -.679E-03 0.173E-01 0.296E+02 0.380E+02 0.562E+03 -.241E+02 -.473E+02 -.534E+03 -.543E+01 0.916E+01 -.279E+02 -.146E-02 -.584E-04 0.179E-01 -.241E+02 -.249E+02 0.234E+03 0.112E+02 0.265E+02 -.272E+03 0.128E+02 -.151E+01 0.378E+02 0.618E-03 -.994E-03 0.174E-01 0.296E+02 0.380E+02 0.562E+03 -.241E+02 -.473E+02 -.534E+03 -.543E+01 0.916E+01 -.279E+02 -.117E-02 -.764E-03 0.178E-01 -.276E+02 0.450E+02 0.761E+02 0.646E+02 -.657E+02 -.733E+02 -.370E+02 0.207E+02 -.275E+01 -.850E-03 -.104E-03 0.166E-01 0.473E+02 -.619E+02 0.784E+03 -.743E+02 0.719E+02 -.776E+03 0.269E+02 -.996E+01 -.813E+01 0.895E-04 0.129E-02 0.135E-01 -.276E+02 0.450E+02 0.761E+02 0.646E+02 -.657E+02 -.733E+02 -.370E+02 0.207E+02 -.275E+01 -.921E-03 0.246E-03 0.166E-01 0.473E+02 -.619E+02 0.784E+03 -.743E+02 0.719E+02 -.776E+03 0.269E+02 -.996E+01 -.813E+01 0.257E-03 0.237E-02 0.135E-01 0.445E+02 -.161E+02 0.205E+03 -.668E+02 0.317E+02 -.179E+03 0.224E+02 -.157E+02 -.261E+02 -.502E-03 0.432E-03 0.198E-01 -.481E+02 -.625E+01 0.499E+03 0.334E+02 -.106E+02 -.474E+03 0.147E+02 0.169E+02 -.247E+02 0.547E-03 -.376E-03 0.183E-01 0.445E+02 -.161E+02 0.205E+03 -.668E+02 0.317E+02 -.179E+03 0.224E+02 -.157E+02 -.261E+02 -.432E-03 0.169E-03 0.194E-01 -.481E+02 -.625E+01 0.499E+03 0.334E+02 -.106E+02 -.474E+03 0.147E+02 0.169E+02 -.247E+02 0.722E-03 -.654E-03 0.189E-01 0.157E+01 -.838E+01 -.755E+03 -.170E+02 0.113E+02 0.782E+03 0.156E+02 -.290E+01 -.273E+02 -.385E-03 0.137E-03 0.119E-01 -.103E+02 0.448E+01 -.108E+04 -.129E+01 0.262E+02 0.110E+04 0.116E+02 -.308E+02 -.191E+02 0.236E-02 -.130E-02 0.535E-02 0.157E+01 -.838E+01 -.755E+03 -.170E+02 0.113E+02 0.782E+03 0.156E+02 -.290E+01 -.273E+02 -.380E-03 0.101E-03 0.119E-01 -.103E+02 0.448E+01 -.108E+04 -.129E+01 0.262E+02 0.110E+04 0.116E+02 -.308E+02 -.191E+02 0.236E-02 -.131E-02 0.534E-02 0.133E+02 -.507E+01 -.770E+03 0.261E+01 0.699E+01 0.798E+03 -.160E+02 -.191E+01 -.275E+02 -.364E-03 0.105E-02 0.138E-01 -.257E+02 0.585E+01 -.104E+04 0.605E+02 0.603E+01 0.104E+04 -.346E+02 -.119E+02 -.893E+00 -.189E-02 0.213E-02 0.106E-01 0.133E+02 -.507E+01 -.770E+03 0.261E+01 0.699E+01 0.798E+03 -.160E+02 -.191E+01 -.275E+02 -.364E-03 0.109E-02 0.138E-01 -.257E+02 0.585E+01 -.104E+04 0.605E+02 0.603E+01 0.104E+04 -.346E+02 -.119E+02 -.893E+00 -.189E-02 0.213E-02 0.106E-01 0.153E+02 -.543E+02 -.108E+04 -.142E+02 0.734E+02 0.104E+04 -.102E+01 -.191E+02 0.377E+02 -.180E-02 -.104E-02 0.886E-02 0.779E+01 0.958E+01 -.454E+03 -.709E+01 -.483E+01 0.483E+03 -.640E+00 -.482E+01 -.294E+02 0.291E-05 -.390E-03 0.125E-01 0.153E+02 -.543E+02 -.108E+04 -.142E+02 0.734E+02 0.104E+04 -.102E+01 -.191E+02 0.377E+02 -.180E-02 -.104E-02 0.886E-02 0.779E+01 0.958E+01 -.454E+03 -.709E+01 -.483E+01 0.483E+03 -.640E+00 -.482E+01 -.294E+02 -.118E-04 -.353E-03 0.126E-01 0.728E+01 -.444E+02 -.321E+02 -.920E+01 0.497E+02 0.382E+02 0.195E+01 -.532E+01 -.602E+01 0.583E-04 -.127E-03 0.267E-02 0.281E+01 0.214E+02 0.171E+03 -.860E+00 -.247E+02 -.176E+03 -.195E+01 0.340E+01 0.512E+01 -.871E-03 0.712E-03 0.309E-02 0.728E+01 -.444E+02 -.321E+02 -.920E+01 0.497E+02 0.382E+02 0.195E+01 -.532E+01 -.602E+01 0.565E-04 -.150E-03 0.270E-02 0.281E+01 0.214E+02 0.171E+03 -.860E+00 -.247E+02 -.176E+03 -.195E+01 0.340E+01 0.512E+01 -.773E-03 0.554E-03 0.301E-02 -.538E+02 0.338E+02 0.598E+01 0.600E+02 -.388E+02 -.314E+01 -.612E+01 0.494E+01 -.276E+01 -.768E-06 -.458E-04 0.279E-02 0.349E+02 -.210E+02 0.125E+03 -.396E+02 0.259E+02 -.127E+03 0.463E+01 -.490E+01 0.192E+01 -.100E-03 -.131E-03 0.284E-02 -.538E+02 0.338E+02 0.598E+01 0.600E+02 -.388E+02 -.314E+01 -.612E+01 0.494E+01 -.276E+01 -.109E-04 -.102E-03 0.280E-02 0.349E+02 -.210E+02 0.125E+03 -.396E+02 0.259E+02 -.127E+03 0.463E+01 -.490E+01 0.192E+01 -.508E-04 -.312E-03 0.290E-02 0.658E+02 0.290E+02 0.503E+02 -.731E+02 -.322E+02 -.531E+02 0.726E+01 0.321E+01 0.277E+01 0.704E-04 0.110E-03 0.287E-02 -.390E+02 -.251E+02 0.119E+03 0.455E+02 0.289E+02 -.119E+03 -.650E+01 -.380E+01 -.534E+00 -.452E-04 -.220E-03 0.256E-02 0.658E+02 0.290E+02 0.503E+02 -.731E+02 -.322E+02 -.531E+02 0.726E+01 0.321E+01 0.277E+01 0.624E-04 0.171E-03 0.287E-02 -.390E+02 -.251E+02 0.119E+03 0.455E+02 0.289E+02 -.119E+03 -.650E+01 -.380E+01 -.534E+00 0.329E-04 -.528E-04 0.249E-02 0.191E+02 -.576E+02 -.135E+02 -.207E+02 0.651E+02 0.164E+02 0.154E+01 -.752E+01 -.293E+01 -.141E-03 -.445E-04 0.277E-02 -.130E+02 0.259E+02 0.192E+03 0.139E+02 -.317E+02 -.196E+03 -.877E+00 0.587E+01 0.445E+01 0.243E-03 0.968E-03 0.168E-02 0.191E+02 -.576E+02 -.135E+02 -.207E+02 0.651E+02 0.164E+02 0.154E+01 -.752E+01 -.293E+01 -.148E-03 -.115E-04 0.274E-02 -.130E+02 0.259E+02 0.192E+03 0.139E+02 -.317E+02 -.196E+03 -.877E+00 0.587E+01 0.445E+01 0.290E-03 0.122E-02 0.169E-02 -.688E+02 -.344E+01 0.563E+02 0.765E+02 0.295E+01 -.576E+02 -.775E+01 0.438E+00 0.132E+01 0.193E-03 0.671E-05 0.328E-02 -.427E+00 -.442E+01 0.161E+03 -.263E+01 0.506E+01 -.166E+03 0.307E+01 -.641E+00 0.507E+01 0.741E-03 -.154E-03 0.307E-02 -.688E+02 -.344E+01 0.563E+02 0.765E+02 0.295E+01 -.576E+02 -.775E+01 0.438E+00 0.132E+01 0.179E-03 -.329E-04 0.321E-02 -.427E+00 -.442E+01 0.161E+03 -.263E+01 0.506E+01 -.166E+03 0.307E+01 -.641E+00 0.507E+01 0.817E-03 -.182E-03 0.320E-02 0.266E+02 0.357E+02 0.850E+02 -.288E+02 -.402E+02 -.890E+02 0.216E+01 0.454E+01 0.409E+01 -.772E-04 -.214E-03 0.336E-02 -.602E+02 -.411E+02 0.102E+03 0.669E+02 0.455E+02 -.103E+03 -.670E+01 -.444E+01 0.897E+00 0.111E-03 0.150E-03 0.280E-02 0.266E+02 0.357E+02 0.850E+02 -.288E+02 -.402E+02 -.890E+02 0.216E+01 0.454E+01 0.409E+01 -.638E-04 -.218E-03 0.327E-02 -.602E+02 -.411E+02 0.102E+03 0.669E+02 0.455E+02 -.103E+03 -.670E+01 -.444E+01 0.897E+00 0.123E-03 0.170E-03 0.286E-02 0.319E+01 -.155E+02 -.438E+02 -.434E+01 0.194E+02 0.384E+02 0.113E+01 -.381E+01 0.542E+01 -.761E-04 -.395E-04 0.219E-02 0.196E+02 0.796E+02 -.187E+03 -.215E+02 -.876E+02 0.187E+03 0.192E+01 0.801E+01 -.941E+00 0.192E-03 -.354E-03 0.969E-03 0.319E+01 -.155E+02 -.438E+02 -.434E+01 0.194E+02 0.384E+02 0.113E+01 -.381E+01 0.542E+01 -.752E-04 -.462E-04 0.220E-02 0.196E+02 0.796E+02 -.187E+03 -.215E+02 -.876E+02 0.187E+03 0.192E+01 0.801E+01 -.941E+00 0.193E-03 -.354E-03 0.967E-03 -.461E+02 0.162E+02 -.101E+03 0.516E+02 -.202E+02 0.990E+02 -.554E+01 0.407E+01 0.150E+01 0.226E-03 -.240E-03 0.199E-02 -.490E+02 0.469E+01 -.130E+03 0.548E+02 -.439E+01 0.125E+03 -.574E+01 -.276E+00 0.459E+01 0.149E-03 -.153E-03 0.129E-02 -.461E+02 0.162E+02 -.101E+03 0.516E+02 -.202E+02 0.990E+02 -.554E+01 0.407E+01 0.150E+01 0.226E-03 -.247E-03 0.199E-02 -.490E+02 0.469E+01 -.130E+03 0.548E+02 -.439E+01 0.125E+03 -.574E+01 -.276E+00 0.459E+01 0.149E-03 -.155E-03 0.129E-02 0.501E+02 0.175E+02 -.105E+03 -.565E+02 -.215E+02 0.103E+03 0.634E+01 0.390E+01 0.150E+01 0.945E-04 0.163E-03 0.214E-02 0.672E+02 -.184E+02 -.226E+03 -.742E+02 0.201E+02 0.231E+03 0.688E+01 -.171E+01 -.456E+01 0.217E-03 0.153E-03 0.723E-03 0.501E+02 0.175E+02 -.105E+03 -.565E+02 -.215E+02 0.103E+03 0.634E+01 0.390E+01 0.150E+01 0.958E-04 0.171E-03 0.214E-02 0.672E+02 -.184E+02 -.226E+03 -.742E+02 0.201E+02 0.231E+03 0.688E+01 -.171E+01 -.456E+01 0.217E-03 0.153E-03 0.725E-03 -.187E+01 -.217E+02 -.516E+02 0.297E+01 0.261E+02 0.463E+02 -.116E+01 -.442E+01 0.528E+01 -.116E-03 0.318E-04 0.238E-02 0.557E+01 0.452E+02 -.125E+03 -.726E+01 -.509E+02 0.121E+03 0.166E+01 0.567E+01 0.416E+01 -.204E-04 0.181E-04 0.154E-02 -.187E+01 -.217E+02 -.516E+02 0.297E+01 0.261E+02 0.463E+02 -.116E+01 -.442E+01 0.528E+01 -.117E-03 0.387E-04 0.237E-02 0.557E+01 0.452E+02 -.125E+03 -.726E+01 -.509E+02 0.121E+03 0.166E+01 0.567E+01 0.416E+01 -.198E-04 0.174E-04 0.154E-02 0.689E+02 -.197E+01 -.233E+03 -.755E+02 0.189E+01 0.239E+03 0.658E+01 0.836E-01 -.507E+01 0.426E-03 -.680E-04 -.159E-03 0.404E+02 0.136E+01 -.401E+01 -.470E+02 -.174E+01 -.101E+01 0.656E+01 0.312E+00 0.485E+01 0.177E-03 0.147E-03 0.238E-02 0.689E+02 -.197E+01 -.233E+03 -.755E+02 0.189E+01 0.239E+03 0.658E+01 0.836E-01 -.507E+01 0.426E-03 -.675E-04 -.160E-03 0.404E+02 0.136E+01 -.401E+01 -.470E+02 -.174E+01 -.101E+01 0.656E+01 0.312E+00 0.485E+01 0.173E-03 0.156E-03 0.239E-02 -.656E+02 0.239E+02 -.228E+03 0.722E+02 -.270E+02 0.232E+03 -.663E+01 0.305E+01 -.394E+01 -.612E-03 0.103E-03 0.101E-03 -.311E+02 0.158E+02 -.161E+02 0.373E+02 -.179E+02 0.121E+02 -.621E+01 0.206E+01 0.387E+01 0.114E-03 -.769E-04 0.234E-02 -.656E+02 0.239E+02 -.228E+03 0.722E+02 -.270E+02 0.232E+03 -.663E+01 0.305E+01 -.394E+01 -.611E-03 0.103E-03 0.101E-03 -.311E+02 0.158E+02 -.161E+02 0.373E+02 -.179E+02 0.121E+02 -.621E+01 0.206E+01 0.387E+01 0.115E-03 -.825E-04 0.232E-02 ----------------------------------------------------------------------------------------------- -.440E+01 0.730E+02 0.675E+02 -.135E-12 -.426E-12 -.406E-11 0.442E+01 -.730E+02 -.681E+02 -.103E-01 -.178E-02 0.684E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09802 -0.10548 15.11653 0.077709 -0.010377 -0.074444 3.50721 4.84482 15.11653 0.077709 -0.010377 -0.074444 6.78687 9.12693 21.19947 -0.036348 0.032014 -0.087817 3.18163 4.17664 21.19947 -0.036348 0.032014 -0.087817 3.14786 8.05743 18.84998 0.103696 0.038508 0.052207 3.87189 1.71081 12.54244 -0.041810 0.214354 -0.021140 6.75310 3.10713 18.84998 0.103696 0.038508 0.052207 0.26666 6.66111 12.54244 -0.041810 0.214354 -0.021140 0.79496 2.29549 18.77134 0.011194 -0.007590 -0.115553 6.42549 7.69677 12.39843 0.140955 -0.117020 -0.034984 4.40019 7.24579 18.77134 0.011194 -0.007590 -0.115553 2.82025 2.74648 12.39843 0.140955 -0.117020 -0.034984 3.07637 8.64256 20.27393 0.037592 0.033732 0.032711 3.82968 0.67998 11.53487 0.001294 -0.062277 -0.052761 6.68160 3.69227 20.27393 0.037592 0.033732 0.032711 0.22445 5.63028 11.53487 0.001294 -0.062277 -0.052761 3.14838 9.14524 17.89723 -0.023787 0.066910 -0.106547 3.66278 1.05789 13.94975 -0.050253 -0.026239 0.030967 6.75361 4.19495 17.89723 -0.023787 0.066910 -0.106547 0.05754 6.00818 13.94975 -0.050253 -0.026239 0.030967 1.98458 7.12978 18.70223 -0.051442 0.056632 -0.058107 5.22606 2.38542 12.61984 -0.100154 -0.084504 0.044333 5.58982 2.17949 18.70223 -0.051442 0.056632 -0.058107 1.62083 7.33571 12.61984 -0.100154 -0.084504 0.044333 1.36704 0.76853 16.35820 -0.017107 0.099396 0.000914 5.37771 8.98709 14.34833 0.042144 -0.151195 0.054122 4.97227 5.71883 16.35820 -0.017107 0.099396 0.000914 1.77247 4.03679 14.34833 0.042144 -0.151195 0.054122 2.25819 4.88879 16.92149 0.061811 0.101699 0.091096 4.84625 4.80078 13.63517 -0.067937 0.054130 0.040185 5.86342 -0.06150 16.92149 0.061811 0.101699 0.091096 1.24102 9.75107 13.63517 -0.067937 0.054130 0.040185 0.56974 7.85874 15.74766 0.061942 -0.057567 -0.041504 6.65244 1.94548 14.71343 0.008819 0.026965 0.003764 4.17498 2.90845 15.74766 0.061942 -0.057567 -0.041504 3.04720 6.89577 14.71343 0.008819 0.026965 0.003764 1.13068 0.52455 20.62560 0.151356 0.046625 -0.163631 1.18652 8.07628 22.06905 0.036764 -0.161641 0.133297 4.73591 5.47484 20.62560 0.151356 0.046625 -0.163631 4.79175 3.12599 22.06905 0.036764 -0.161641 0.133297 1.63741 5.35126 20.58600 -0.101912 0.013429 0.139568 1.95501 2.68363 22.03486 0.105262 -0.002476 0.047279 5.24265 0.40096 20.58600 -0.101912 0.013429 0.139568 5.56024 7.63393 22.03486 0.105262 -0.002476 0.047279 3.15690 5.25788 23.05935 0.091750 -0.004585 -0.006762 3.26397 3.10018 19.53354 0.066138 -0.052618 -0.045246 6.76213 0.30759 23.05935 0.091750 -0.004585 -0.006762 6.86921 8.05047 19.53354 0.066138 -0.052618 -0.045246 1.14708 1.38223 17.08432 0.003032 -0.010974 -0.002579 5.69175 8.45746 13.53005 0.005195 0.030859 -0.098781 4.75232 6.33252 17.08432 0.003032 -0.010974 -0.002579 2.08652 3.50716 13.53005 0.005195 0.030859 -0.098781 2.07960 0.19884 16.70280 0.029849 -0.065314 0.058387 4.71977 9.69498 14.05966 -0.075104 0.020921 -0.024091 5.68484 5.14913 16.70280 0.029849 -0.065314 0.058387 1.11454 4.74468 14.05966 -0.075104 0.020921 -0.024091 1.40426 4.53884 16.60807 -0.044765 -0.049780 -0.068571 5.70975 5.28917 13.70128 0.025576 -0.065564 0.010381 5.00950 9.48913 16.60807 -0.044765 -0.049780 -0.068571 2.10452 0.33887 13.70128 0.025576 -0.065564 0.010381 2.05448 5.78281 17.26430 -0.039759 -0.003485 -0.010577 4.98142 4.00420 13.04687 0.042702 0.088012 0.086066 5.65971 0.83252 17.26430 -0.039759 -0.003485 -0.010577 1.37619 8.95449 13.04687 0.042702 0.088012 0.086066 1.54167 7.80371 15.57664 -0.084083 -0.029937 -0.018536 6.12090 2.07051 13.82943 -0.007953 -0.015189 0.025101 5.14690 2.85342 15.57664 -0.084083 -0.029937 -0.018536 2.51567 7.02080 13.82943 -0.007953 -0.015189 0.025101 0.24977 7.14360 15.08511 -0.054069 0.044050 0.105120 0.25452 2.48631 14.59416 0.005015 -0.018130 -0.018230 3.85500 2.19331 15.08511 -0.054069 0.044050 0.105120 3.85975 7.43661 14.59416 0.005015 -0.018130 -0.018230 0.96654 1.09887 19.80195 -0.044021 0.047492 0.040760 0.96969 7.12984 22.17139 0.026838 0.003850 -0.125926 4.57178 6.04916 19.80195 -0.044021 0.047492 0.040760 4.57493 2.17955 22.17139 0.026838 0.003850 -0.125926 1.92172 9.83958 20.39985 -0.103570 0.131824 -0.015203 1.96359 8.09778 21.43662 0.069849 0.021640 -0.023345 5.52695 4.88929 20.39985 -0.103570 0.131824 -0.015203 5.56882 3.14749 21.43662 0.069849 0.021640 -0.023345 0.80877 4.84410 20.37318 0.022617 -0.088771 0.090630 1.15752 2.87413 22.55302 -0.128372 0.023523 0.029835 4.41401 -0.10620 20.37318 0.022617 -0.088771 0.090630 4.76276 7.82442 22.55302 -0.128372 0.023523 0.029835 1.79765 5.98609 19.81832 -0.061427 -0.009461 0.043697 1.70342 1.89709 21.46186 -0.010966 -0.029773 0.079876 5.40289 1.03579 19.81832 -0.061427 -0.009461 0.043697 5.30865 6.84739 21.46186 -0.010966 -0.029773 0.079876 2.39723 5.23150 23.66950 0.016139 -0.003350 0.053842 2.48226 3.06019 18.94211 -0.071416 -0.045787 -0.133413 6.00247 0.28120 23.66950 0.016139 -0.003350 0.053842 6.08749 8.01048 18.94211 -0.071416 -0.045787 -0.133413 0.31547 -0.05708 23.54835 -0.005990 -0.015551 0.100046 0.46796 7.78288 19.02297 -0.022991 -0.007411 -0.046434 3.92071 4.89322 23.54835 -0.005990 -0.015551 0.100046 4.07320 2.83258 19.02297 -0.022991 -0.007411 -0.046434 ----------------------------------------------------------------------------------- total drift: 0.002760 -0.000854 -0.000994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1360194977 eV energy without entropy= -504.1149359483 energy(sigma->0) = -504.12547772 d Force = 0.2536984E-01[ 0.740E-02, 0.433E-01] d Energy = 0.2532599E-01 0.439E-04 d Force = 0.1401831E+02[ 0.141E+02, 0.139E+02] d Ewald = 0.1401815E+02 0.162E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025326 1 .order -0.025370 -0.043338 -0.007402 (g-gl).g = 0.969E-01 g.g = 0.987E-01 gl.gl = 0.134E+00 g(Force) = 0.987E-01 g(Stress)= 0.000E+00 ortho = 0.949E-03 gamma = 0.72059 trial = 0.43588 opt step = 0.52566 (harmonic = 0.52566) maximal distance =0.01333257 next E = -504.136826 (d E = -0.02613) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1897844E-03 (-0.5006592E-01) number of electron 319.9999967 magnetization augmentation part 24.2925522 magnetization free energy = -0.498974370461E+03 energy without entropy= -0.498953304488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9828368E-03 (-0.1120620E-02) number of electron 319.9999967 magnetization augmentation part 24.2897855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0484 1.0484 free energy = -0.498975353298E+03 energy without entropy= -0.498954092402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1505375E-03 (-0.7834463E-04) number of electron 319.9999967 magnetization augmentation part 24.2994792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7562 1.1642 0.3483 free energy = -0.498975503835E+03 energy without entropy= -0.498955186738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1394833E-03 (-0.2429473E-03) number of electron 319.9999967 magnetization augmentation part 24.2894183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 1.4570 0.8428 0.1749 free energy = -0.498975364352E+03 energy without entropy= -0.498954118755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2425021E-03 (-0.4932715E-03) number of electron 319.9999967 magnetization augmentation part 24.2877379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8080 1.9077 0.9738 0.2227 0.1280 free energy = -0.498975606854E+03 energy without entropy= -0.498954439372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3666584E-03 (-0.1320773E-03) number of electron 319.9999967 magnetization augmentation part 24.2922956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 2.2712 1.0063 1.0063 0.2240 0.1280 free energy = -0.498975240196E+03 energy without entropy= -0.498954113267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3512720E-05 (-0.2305869E-05) number of electron 319.9999967 magnetization augmentation part 24.2922956 magnetization free energy = -0.498975243708E+03 energy without entropy= -0.498954129893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5081 2 -41.5081 3 -44.4023 4 -44.4023 5 -99.8568 6 -96.0971 7 -99.8568 8 -96.0971 9 -79.5804 10 -75.7891 11 -79.5804 12 -75.7886 13 -79.7909 14 -75.4764 15 -79.7909 16 -75.4769 17 -79.1932 18 -76.2429 19 -79.1932 20 -76.2429 21 -79.6392 22 -76.0238 23 -79.6392 24 -76.0241 25 -78.4781 26 -77.0285 27 -78.4781 28 -77.0284 29 -78.7018 30 -76.5433 31 -78.7018 32 -76.5434 33 -77.3205 34 -77.4808 35 -77.3206 36 -77.4807 37 -80.4941 38 -80.8744 39 -80.4941 40 -80.8744 41 -80.2353 42 -80.8694 43 -80.2353 44 -80.8694 45 -81.7565 46 -79.8491 47 -81.7565 48 -79.8491 49 -42.3891 50 -39.7364 51 -42.3892 52 -39.7364 53 -42.2638 54 -40.0844 55 -42.2638 56 -40.0844 57 -42.4776 58 -39.9065 59 -42.4776 60 -39.9065 61 -42.4592 62 -39.7190 63 -42.4592 64 -39.7190 65 -41.0732 66 -39.8495 67 -41.0732 68 -39.8494 69 -40.0935 70 -41.1833 71 -40.0935 72 -41.1833 73 -43.3305 74 -44.7109 75 -43.3305 76 -44.7109 77 -43.6383 78 -43.9553 79 -43.6383 80 -43.9553 81 -43.6054 82 -44.9673 83 -43.6054 84 -44.9673 85 -43.2705 86 -43.8106 87 -43.2705 88 -43.8106 89 -45.5988 90 -43.3278 91 -45.5988 92 -43.3278 93 -45.4255 94 -43.0848 95 -45.4255 96 -43.0848 E-fermi : -1.9386 XC(G=0): -4.3611 alpha+bet : -3.1374 Fermi energy: -1.9385630368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3122 2.00000 2 -28.2961 2.00000 3 -26.4387 2.00000 4 -26.4298 2.00000 5 -25.6771 2.00000 6 -25.5950 2.00000 7 -25.5810 2.00000 8 -25.4697 2.00000 9 -25.0776 2.00000 10 -24.9848 2.00000 11 -24.8804 2.00000 12 -24.8678 2.00000 13 -24.5305 2.00000 14 -24.5174 2.00000 15 -24.5105 2.00000 16 -24.4987 2.00000 17 -24.1514 2.00000 18 -24.1483 2.00000 19 -24.1003 2.00000 20 -24.0701 2.00000 21 -23.9631 2.00000 22 -23.8739 2.00000 23 -23.4529 2.00000 24 -23.4323 2.00000 25 -23.2185 2.00000 26 -23.2079 2.00000 27 -22.1415 2.00000 28 -22.1186 2.00000 29 -21.8363 2.00000 30 -21.8267 2.00000 31 -21.6124 2.00000 32 -21.5220 2.00000 33 -21.2250 2.00000 34 -21.1310 2.00000 35 -20.4165 2.00000 36 -20.4122 2.00000 37 -20.3261 2.00000 38 -20.2822 2.00000 39 -20.2503 2.00000 40 -20.1285 2.00000 41 -14.6565 2.00000 42 -14.2991 2.00000 43 -14.2795 2.00000 44 -14.2659 2.00000 45 -13.7181 2.00000 46 -13.4794 2.00000 47 -13.3914 2.00000 48 -13.2760 2.00000 49 -13.1259 2.00000 50 -12.9229 2.00000 51 -12.9013 2.00000 52 -12.6788 2.00000 53 -12.5218 2.00000 54 -12.4799 2.00000 55 -11.8239 2.00000 56 -11.6658 2.00000 57 -11.6424 2.00000 58 -11.4537 2.00000 59 -11.4017 2.00000 60 -11.3913 2.00000 61 -11.2793 2.00000 62 -11.2465 2.00000 63 -11.1207 2.00000 64 -10.9900 2.00000 65 -10.8685 2.00000 66 -10.8643 2.00000 67 -10.6101 2.00000 68 -10.5937 2.00000 69 -10.5563 2.00000 70 -10.4326 2.00000 71 -10.1574 2.00000 72 -10.1508 2.00000 73 -10.0260 2.00000 74 -9.9551 2.00000 75 -9.9113 2.00000 76 -9.8696 2.00000 77 -9.8515 2.00000 78 -9.7871 2.00000 79 -9.6275 2.00000 80 -9.5666 2.00000 81 -9.5313 2.00000 82 -9.4531 2.00000 83 -9.4025 2.00000 84 -9.3831 2.00000 85 -9.2078 2.00000 86 -8.7084 2.00000 87 -8.6946 2.00000 88 -8.5915 2.00000 89 -8.5736 2.00000 90 -8.4728 2.00000 91 -8.4511 2.00000 92 -8.3195 2.00000 93 -8.2242 2.00000 94 -8.1762 2.00000 95 -8.1636 2.00000 96 -8.1584 2.00000 97 -8.1208 2.00000 98 -7.9743 2.00000 99 -7.9154 2.00000 100 -7.8647 2.00000 101 -7.8119 2.00000 102 -7.7902 2.00000 103 -7.7870 2.00000 104 -7.7035 2.00000 105 -7.6592 2.00000 106 -7.6494 2.00000 107 -7.6159 2.00000 108 -7.6063 2.00000 109 -7.5623 2.00000 110 -7.5142 2.00000 111 -7.4348 2.00000 112 -7.3625 2.00000 113 -7.3519 2.00000 114 -7.3166 2.00000 115 -7.0825 2.00000 116 -6.9356 2.00000 117 -6.8414 2.00000 118 -6.8347 2.00000 119 -6.7147 2.00000 120 -6.7003 2.00000 121 -6.6981 2.00000 122 -6.6146 2.00000 123 -6.5176 2.00000 124 -6.4167 2.00000 125 -6.3185 2.00000 126 -6.1040 2.00000 127 -6.0377 2.00000 128 -5.9923 2.00000 129 -5.9064 2.00000 130 -5.8928 2.00000 131 -5.8545 2.00000 132 -5.8137 2.00000 133 -5.5358 2.00000 134 -5.4643 2.00000 135 -5.2969 2.00000 136 -5.2782 2.00000 137 -4.9385 2.00000 138 -4.8937 2.00000 139 -4.8293 2.00000 140 -4.6588 2.00000 141 -4.6033 2.00000 142 -4.4327 2.00000 143 -4.4146 2.00000 144 -4.3879 2.00000 145 -4.2461 2.00000 146 -4.2323 2.00000 147 -3.9849 2.00000 148 -3.9323 2.00000 149 -3.8584 2.00000 150 -3.8453 2.00000 151 -3.7667 2.00000 152 -3.7617 2.00000 153 -3.4267 2.00000 154 -3.3860 2.00000 155 -2.5300 2.00000 156 -2.4426 2.00000 157 -2.2881 2.00000 158 -2.2029 2.00000 159 -2.0048 1.93915 160 -1.9727 1.66564 161 -1.9703 1.63101 162 -0.8690 0.00000 163 -0.0446 0.00000 164 0.0175 0.00000 165 0.6364 0.00000 166 0.9670 0.00000 167 1.2357 0.00000 168 1.4620 0.00000 169 1.5811 0.00000 170 1.6959 0.00000 171 1.9279 0.00000 172 2.0608 0.00000 173 2.2390 0.00000 174 2.3955 0.00000 175 2.4822 0.00000 176 2.6917 0.00000 177 2.7066 0.00000 178 2.8211 0.00000 179 2.9988 0.00000 180 3.0691 0.00000 181 3.0714 0.00000 182 3.1108 0.00000 183 3.1465 0.00000 184 3.2645 0.00000 185 3.3834 0.00000 186 3.4176 0.00000 187 3.6263 0.00000 188 3.6299 0.00000 189 3.7372 0.00000 190 3.7856 0.00000 191 3.8247 0.00000 192 3.9888 0.00000 193 4.0178 0.00000 194 4.0275 0.00000 195 4.1945 0.00000 196 4.1954 0.00000 197 4.2491 0.00000 198 4.2571 0.00000 199 4.3949 0.00000 200 4.4702 0.00000 201 4.5495 0.00000 202 4.7728 0.00000 203 4.8203 0.00000 204 4.8518 0.00000 205 4.8728 0.00000 206 4.9272 0.00000 207 5.1383 0.00000 208 5.1487 0.00000 209 5.2832 0.00000 210 5.3271 0.00000 211 5.3839 0.00000 212 5.3890 0.00000 213 5.4258 0.00000 214 5.5209 0.00000 215 5.6414 0.00000 216 5.6480 0.00000 217 5.6755 0.00000 218 5.6931 0.00000 219 5.7564 0.00000 220 5.7639 0.00000 221 5.8259 0.00000 222 5.8437 0.00000 223 5.8922 0.00000 224 5.9204 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3062 2.00000 2 -28.2981 2.00000 3 -26.4363 2.00000 4 -26.4319 2.00000 5 -25.6663 2.00000 6 -25.6353 2.00000 7 -25.5340 2.00000 8 -25.4885 2.00000 9 -25.0529 2.00000 10 -25.0043 2.00000 11 -24.9038 2.00000 12 -24.8945 2.00000 13 -24.5510 2.00000 14 -24.5467 2.00000 15 -24.5121 2.00000 16 -24.5028 2.00000 17 -24.1803 2.00000 18 -24.1717 2.00000 19 -24.0353 2.00000 20 -24.0186 2.00000 21 -23.9185 2.00000 22 -23.8617 2.00000 23 -23.4527 2.00000 24 -23.4424 2.00000 25 -23.2133 2.00000 26 -23.2076 2.00000 27 -22.1346 2.00000 28 -22.1225 2.00000 29 -21.8553 2.00000 30 -21.8483 2.00000 31 -21.5725 2.00000 32 -21.5266 2.00000 33 -21.1996 2.00000 34 -21.1553 2.00000 35 -20.4081 2.00000 36 -20.3981 2.00000 37 -20.3480 2.00000 38 -20.3137 2.00000 39 -20.2017 2.00000 40 -20.1459 2.00000 41 -14.6366 2.00000 42 -14.4685 2.00000 43 -14.2947 2.00000 44 -14.2850 2.00000 45 -13.6790 2.00000 46 -13.5684 2.00000 47 -13.3761 2.00000 48 -13.3150 2.00000 49 -13.0644 2.00000 50 -12.9644 2.00000 51 -12.8006 2.00000 52 -12.7639 2.00000 53 -12.6075 2.00000 54 -12.4272 2.00000 55 -11.7767 2.00000 56 -11.7643 2.00000 57 -11.4829 2.00000 58 -11.4548 2.00000 59 -11.3607 2.00000 60 -11.3160 2.00000 61 -11.1831 2.00000 62 -11.1463 2.00000 63 -11.0245 2.00000 64 -10.9348 2.00000 65 -10.8481 2.00000 66 -10.7762 2.00000 67 -10.7206 2.00000 68 -10.6789 2.00000 69 -10.5883 2.00000 70 -10.5098 2.00000 71 -10.1776 2.00000 72 -10.1594 2.00000 73 -9.9527 2.00000 74 -9.9371 2.00000 75 -9.9150 2.00000 76 -9.8095 2.00000 77 -9.7611 2.00000 78 -9.7340 2.00000 79 -9.7102 2.00000 80 -9.6422 2.00000 81 -9.5163 2.00000 82 -9.4369 2.00000 83 -9.4244 2.00000 84 -9.3675 2.00000 85 -9.1631 2.00000 86 -8.8782 2.00000 87 -8.6559 2.00000 88 -8.5949 2.00000 89 -8.5714 2.00000 90 -8.5050 2.00000 91 -8.4359 2.00000 92 -8.3179 2.00000 93 -8.2411 2.00000 94 -8.1777 2.00000 95 -8.1041 2.00000 96 -8.0970 2.00000 97 -8.0717 2.00000 98 -8.0201 2.00000 99 -7.9518 2.00000 100 -7.9116 2.00000 101 -7.8791 2.00000 102 -7.8709 2.00000 103 -7.7798 2.00000 104 -7.7495 2.00000 105 -7.7311 2.00000 106 -7.6471 2.00000 107 -7.5842 2.00000 108 -7.5480 2.00000 109 -7.5416 2.00000 110 -7.4777 2.00000 111 -7.4758 2.00000 112 -7.4195 2.00000 113 -7.3583 2.00000 114 -7.3475 2.00000 115 -7.0130 2.00000 116 -6.9604 2.00000 117 -6.8658 2.00000 118 -6.8375 2.00000 119 -6.7150 2.00000 120 -6.6832 2.00000 121 -6.6687 2.00000 122 -6.6372 2.00000 123 -6.4154 2.00000 124 -6.3946 2.00000 125 -6.2461 2.00000 126 -6.1433 2.00000 127 -6.0942 2.00000 128 -6.0692 2.00000 129 -5.9155 2.00000 130 -5.9070 2.00000 131 -5.8863 2.00000 132 -5.8680 2.00000 133 -5.5561 2.00000 134 -5.5045 2.00000 135 -5.2815 2.00000 136 -5.2617 2.00000 137 -4.9638 2.00000 138 -4.9228 2.00000 139 -4.8226 2.00000 140 -4.7693 2.00000 141 -4.5236 2.00000 142 -4.4458 2.00000 143 -4.3836 2.00000 144 -4.3490 2.00000 145 -4.2762 2.00000 146 -4.2672 2.00000 147 -3.9673 2.00000 148 -3.9519 2.00000 149 -3.8409 2.00000 150 -3.8372 2.00000 151 -3.7783 2.00000 152 -3.7781 2.00000 153 -3.4109 2.00000 154 -3.3886 2.00000 155 -2.5007 2.00000 156 -2.4578 2.00000 157 -2.2632 2.00000 158 -2.2218 2.00000 159 -2.0028 1.93089 160 -1.9868 1.82726 161 -1.6207 0.00000 162 -0.8762 0.00000 163 -0.1678 0.00000 164 0.2899 0.00000 165 0.2956 0.00000 166 0.6534 0.00000 167 1.0018 0.00000 168 1.3673 0.00000 169 1.4147 0.00000 170 1.9985 0.00000 171 2.0814 0.00000 172 2.2549 0.00000 173 2.3785 0.00000 174 2.6298 0.00000 175 2.6357 0.00000 176 2.6785 0.00000 177 2.7847 0.00000 178 2.8412 0.00000 179 3.0337 0.00000 180 3.0462 0.00000 181 3.0750 0.00000 182 3.2255 0.00000 183 3.2472 0.00000 184 3.3734 0.00000 185 3.3809 0.00000 186 3.4852 0.00000 187 3.4898 0.00000 188 3.6441 0.00000 189 3.6605 0.00000 190 3.7516 0.00000 191 3.8705 0.00000 192 3.8766 0.00000 193 4.0264 0.00000 194 4.0567 0.00000 195 4.1807 0.00000 196 4.2914 0.00000 197 4.3110 0.00000 198 4.3739 0.00000 199 4.4273 0.00000 200 4.5488 0.00000 201 4.5581 0.00000 202 4.6150 0.00000 203 4.7241 0.00000 204 4.7300 0.00000 205 4.8463 0.00000 206 4.9713 0.00000 207 4.9960 0.00000 208 5.1128 0.00000 209 5.1876 0.00000 210 5.2402 0.00000 211 5.3566 0.00000 212 5.3918 0.00000 213 5.4068 0.00000 214 5.4827 0.00000 215 5.5240 0.00000 216 5.5760 0.00000 217 5.6927 0.00000 218 5.7155 0.00000 219 5.7994 0.00000 220 5.8050 0.00000 221 5.9076 0.00000 222 5.9112 0.00000 223 5.9614 0.00000 224 6.0496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3042 2.00000 2 -28.3042 2.00000 3 -26.4342 2.00000 4 -26.4342 2.00000 5 -25.6536 2.00000 6 -25.6536 2.00000 7 -25.5096 2.00000 8 -25.5096 2.00000 9 -25.0231 2.00000 10 -25.0231 2.00000 11 -24.8818 2.00000 12 -24.8818 2.00000 13 -24.5220 2.00000 14 -24.5220 2.00000 15 -24.5081 2.00000 16 -24.5080 2.00000 17 -24.1532 2.00000 18 -24.1532 2.00000 19 -24.0845 2.00000 20 -24.0845 2.00000 21 -23.9115 2.00000 22 -23.9115 2.00000 23 -23.4434 2.00000 24 -23.4434 2.00000 25 -23.2137 2.00000 26 -23.2137 2.00000 27 -22.1310 2.00000 28 -22.1310 2.00000 29 -21.8315 2.00000 30 -21.8315 2.00000 31 -21.5657 2.00000 32 -21.5657 2.00000 33 -21.1821 2.00000 34 -21.1820 2.00000 35 -20.4152 2.00000 36 -20.4150 2.00000 37 -20.3033 2.00000 38 -20.3032 2.00000 39 -20.1859 2.00000 40 -20.1859 2.00000 41 -14.5054 2.00000 42 -14.5054 2.00000 43 -14.2897 2.00000 44 -14.2897 2.00000 45 -13.5489 2.00000 46 -13.5489 2.00000 47 -13.3231 2.00000 48 -13.3231 2.00000 49 -12.9538 2.00000 50 -12.9538 2.00000 51 -12.8320 2.00000 52 -12.8320 2.00000 53 -12.6129 2.00000 54 -12.6129 2.00000 55 -11.6335 2.00000 56 -11.6335 2.00000 57 -11.5428 2.00000 58 -11.5428 2.00000 59 -11.4425 2.00000 60 -11.4425 2.00000 61 -11.2779 2.00000 62 -11.2779 2.00000 63 -10.9659 2.00000 64 -10.9659 2.00000 65 -10.7957 2.00000 66 -10.7957 2.00000 67 -10.7080 2.00000 68 -10.7080 2.00000 69 -10.6360 2.00000 70 -10.6360 2.00000 71 -10.1378 2.00000 72 -10.1378 2.00000 73 -9.9913 2.00000 74 -9.9913 2.00000 75 -9.8661 2.00000 76 -9.8661 2.00000 77 -9.6541 2.00000 78 -9.6541 2.00000 79 -9.6056 2.00000 80 -9.6056 2.00000 81 -9.5488 2.00000 82 -9.5488 2.00000 83 -9.4427 2.00000 84 -9.4426 2.00000 85 -9.0294 2.00000 86 -9.0293 2.00000 87 -8.6113 2.00000 88 -8.6113 2.00000 89 -8.5032 2.00000 90 -8.5032 2.00000 91 -8.3174 2.00000 92 -8.3174 2.00000 93 -8.2713 2.00000 94 -8.2713 2.00000 95 -8.1148 2.00000 96 -8.1148 2.00000 97 -8.0337 2.00000 98 -8.0337 2.00000 99 -7.8990 2.00000 100 -7.8990 2.00000 101 -7.8253 2.00000 102 -7.8253 2.00000 103 -7.7102 2.00000 104 -7.7102 2.00000 105 -7.6320 2.00000 106 -7.6320 2.00000 107 -7.5989 2.00000 108 -7.5988 2.00000 109 -7.5457 2.00000 110 -7.5457 2.00000 111 -7.4047 2.00000 112 -7.4047 2.00000 113 -7.3707 2.00000 114 -7.3707 2.00000 115 -7.0764 2.00000 116 -7.0764 2.00000 117 -6.8417 2.00000 118 -6.8417 2.00000 119 -6.6946 2.00000 120 -6.6946 2.00000 121 -6.6673 2.00000 122 -6.6672 2.00000 123 -6.4383 2.00000 124 -6.4383 2.00000 125 -6.1650 2.00000 126 -6.1650 2.00000 127 -6.0410 2.00000 128 -6.0410 2.00000 129 -5.8951 2.00000 130 -5.8951 2.00000 131 -5.8391 2.00000 132 -5.8391 2.00000 133 -5.4937 2.00000 134 -5.4937 2.00000 135 -5.2957 2.00000 136 -5.2957 2.00000 137 -4.9169 2.00000 138 -4.9169 2.00000 139 -4.7192 2.00000 140 -4.7192 2.00000 141 -4.5150 2.00000 142 -4.5150 2.00000 143 -4.4071 2.00000 144 -4.4071 2.00000 145 -4.2675 2.00000 146 -4.2675 2.00000 147 -3.9562 2.00000 148 -3.9561 2.00000 149 -3.8285 2.00000 150 -3.8284 2.00000 151 -3.7886 2.00000 152 -3.7885 2.00000 153 -3.4039 2.00000 154 -3.4039 2.00000 155 -2.4817 2.00000 156 -2.4816 2.00000 157 -2.2451 2.00000 158 -2.2450 2.00000 159 -1.9919 1.86872 160 -1.9918 1.86765 161 -1.5795 0.00000 162 -1.5795 0.00000 163 0.4159 0.00000 164 0.4159 0.00000 165 0.7600 0.00000 166 0.7600 0.00000 167 1.2715 0.00000 168 1.2715 0.00000 169 1.4351 0.00000 170 1.4351 0.00000 171 1.7630 0.00000 172 1.7630 0.00000 173 2.4008 0.00000 174 2.4009 0.00000 175 2.6035 0.00000 176 2.6035 0.00000 177 2.8379 0.00000 178 2.8379 0.00000 179 3.0300 0.00000 180 3.0300 0.00000 181 3.1400 0.00000 182 3.1400 0.00000 183 3.2493 0.00000 184 3.2493 0.00000 185 3.5062 0.00000 186 3.5062 0.00000 187 3.6054 0.00000 188 3.6055 0.00000 189 3.7564 0.00000 190 3.7566 0.00000 191 3.8944 0.00000 192 3.8945 0.00000 193 4.1110 0.00000 194 4.1111 0.00000 195 4.2748 0.00000 196 4.2748 0.00000 197 4.3600 0.00000 198 4.3601 0.00000 199 4.5002 0.00000 200 4.5003 0.00000 201 4.6153 0.00000 202 4.6156 0.00000 203 4.7338 0.00000 204 4.7341 0.00000 205 4.8505 0.00000 206 4.8505 0.00000 207 5.0679 0.00000 208 5.0679 0.00000 209 5.1726 0.00000 210 5.1726 0.00000 211 5.2810 0.00000 212 5.2814 0.00000 213 5.3585 0.00000 214 5.3587 0.00000 215 5.5400 0.00000 216 5.5401 0.00000 217 5.6796 0.00000 218 5.6798 0.00000 219 5.7093 0.00000 220 5.7095 0.00000 221 5.8487 0.00000 222 5.8488 0.00000 223 5.9599 0.00000 224 5.9601 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3029 2.00000 2 -28.3014 2.00000 3 -26.4342 2.00000 4 -26.4339 2.00000 5 -25.6788 2.00000 6 -25.6112 2.00000 7 -25.5509 2.00000 8 -25.4880 2.00000 9 -25.0464 2.00000 10 -24.9904 2.00000 11 -24.9448 2.00000 12 -24.8541 2.00000 13 -24.5779 2.00000 14 -24.5402 2.00000 15 -24.5078 2.00000 16 -24.5071 2.00000 17 -24.1763 2.00000 18 -24.1760 2.00000 19 -24.0393 2.00000 20 -24.0126 2.00000 21 -23.9004 2.00000 22 -23.8765 2.00000 23 -23.4497 2.00000 24 -23.4451 2.00000 25 -23.2162 2.00000 26 -23.2049 2.00000 27 -22.1300 2.00000 28 -22.1280 2.00000 29 -21.8574 2.00000 30 -21.8490 2.00000 31 -21.5668 2.00000 32 -21.5219 2.00000 33 -21.2142 2.00000 34 -21.1470 2.00000 35 -20.4038 2.00000 36 -20.4035 2.00000 37 -20.3399 2.00000 38 -20.3287 2.00000 39 -20.1844 2.00000 40 -20.1555 2.00000 41 -14.6331 2.00000 42 -14.4793 2.00000 43 -14.2978 2.00000 44 -14.2830 2.00000 45 -13.7404 2.00000 46 -13.4368 2.00000 47 -13.3611 2.00000 48 -13.3352 2.00000 49 -13.0600 2.00000 50 -12.9372 2.00000 51 -12.8205 2.00000 52 -12.8065 2.00000 53 -12.5796 2.00000 54 -12.5790 2.00000 55 -11.6807 2.00000 56 -11.5899 2.00000 57 -11.5323 2.00000 58 -11.5242 2.00000 59 -11.4251 2.00000 60 -11.3213 2.00000 61 -11.1698 2.00000 62 -11.1563 2.00000 63 -10.9657 2.00000 64 -10.9400 2.00000 65 -10.8624 2.00000 66 -10.7724 2.00000 67 -10.7080 2.00000 68 -10.6663 2.00000 69 -10.6421 2.00000 70 -10.5448 2.00000 71 -10.1587 2.00000 72 -10.1236 2.00000 73 -9.9879 2.00000 74 -9.9386 2.00000 75 -9.8906 2.00000 76 -9.8384 2.00000 77 -9.7611 2.00000 78 -9.6987 2.00000 79 -9.6946 2.00000 80 -9.5818 2.00000 81 -9.5499 2.00000 82 -9.4557 2.00000 83 -9.4347 2.00000 84 -9.3674 2.00000 85 -9.0915 2.00000 86 -9.0774 2.00000 87 -8.6681 2.00000 88 -8.5775 2.00000 89 -8.5393 2.00000 90 -8.5103 2.00000 91 -8.3907 2.00000 92 -8.3612 2.00000 93 -8.1950 2.00000 94 -8.1684 2.00000 95 -8.1673 2.00000 96 -8.0802 2.00000 97 -8.0568 2.00000 98 -8.0203 2.00000 99 -7.9806 2.00000 100 -7.9007 2.00000 101 -7.8509 2.00000 102 -7.8388 2.00000 103 -7.7305 2.00000 104 -7.7235 2.00000 105 -7.6689 2.00000 106 -7.6228 2.00000 107 -7.5801 2.00000 108 -7.5695 2.00000 109 -7.5453 2.00000 110 -7.4902 2.00000 111 -7.4507 2.00000 112 -7.4175 2.00000 113 -7.3863 2.00000 114 -7.3561 2.00000 115 -7.1273 2.00000 116 -7.0387 2.00000 117 -6.9192 2.00000 118 -6.7796 2.00000 119 -6.6960 2.00000 120 -6.6800 2.00000 121 -6.6606 2.00000 122 -6.6368 2.00000 123 -6.4383 2.00000 124 -6.3061 2.00000 125 -6.2194 2.00000 126 -6.1791 2.00000 127 -6.1256 2.00000 128 -6.0874 2.00000 129 -5.9368 2.00000 130 -5.9024 2.00000 131 -5.8758 2.00000 132 -5.8570 2.00000 133 -5.5893 2.00000 134 -5.4562 2.00000 135 -5.2667 2.00000 136 -5.2635 2.00000 137 -4.9587 2.00000 138 -4.9173 2.00000 139 -4.8370 2.00000 140 -4.7418 2.00000 141 -4.5081 2.00000 142 -4.4835 2.00000 143 -4.3922 2.00000 144 -4.3561 2.00000 145 -4.2732 2.00000 146 -4.2582 2.00000 147 -3.9691 2.00000 148 -3.9428 2.00000 149 -3.8573 2.00000 150 -3.8211 2.00000 151 -3.8031 2.00000 152 -3.7720 2.00000 153 -3.4096 2.00000 154 -3.3833 2.00000 155 -2.5153 2.00000 156 -2.4554 2.00000 157 -2.2630 2.00000 158 -2.2122 2.00000 159 -1.9961 1.89609 160 -1.9907 1.85969 161 -1.2867 0.00000 162 -1.2854 0.00000 163 -0.2389 0.00000 164 -0.1112 0.00000 165 0.7758 0.00000 166 0.8714 0.00000 167 1.1913 0.00000 168 1.5009 0.00000 169 1.6720 0.00000 170 1.7294 0.00000 171 1.9225 0.00000 172 1.9723 0.00000 173 2.4534 0.00000 174 2.5372 0.00000 175 2.5832 0.00000 176 2.6286 0.00000 177 2.7420 0.00000 178 2.7880 0.00000 179 2.9110 0.00000 180 3.0103 0.00000 181 3.1603 0.00000 182 3.2524 0.00000 183 3.3063 0.00000 184 3.3488 0.00000 185 3.3543 0.00000 186 3.3899 0.00000 187 3.5856 0.00000 188 3.5978 0.00000 189 3.6529 0.00000 190 3.7945 0.00000 191 3.8814 0.00000 192 3.8956 0.00000 193 3.9827 0.00000 194 4.1009 0.00000 195 4.1744 0.00000 196 4.2127 0.00000 197 4.3067 0.00000 198 4.3610 0.00000 199 4.4979 0.00000 200 4.5746 0.00000 201 4.6984 0.00000 202 4.7174 0.00000 203 4.8040 0.00000 204 4.8158 0.00000 205 4.9353 0.00000 206 5.0296 0.00000 207 5.0332 0.00000 208 5.1076 0.00000 209 5.1414 0.00000 210 5.1697 0.00000 211 5.2760 0.00000 212 5.3532 0.00000 213 5.4826 0.00000 214 5.4951 0.00000 215 5.5466 0.00000 216 5.5814 0.00000 217 5.6035 0.00000 218 5.6505 0.00000 219 5.6785 0.00000 220 5.7514 0.00000 221 5.7894 0.00000 222 5.8791 0.00000 223 5.9076 0.00000 224 6.0043 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.950 0.003 0.011 -0.006 0.006 0.022 -0.012 0.000 0.003 6.918 0.001 -0.000 10.350 0.001 -0.001 0.002 0.011 0.001 6.918 0.001 0.001 10.351 0.002 -0.001 -0.006 -0.000 0.001 6.917 -0.001 0.002 10.349 0.001 0.006 10.350 0.001 -0.001 14.567 0.002 -0.001 0.006 0.022 0.001 10.351 0.002 0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.349 -0.001 0.003 14.565 -0.000 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.002 0.000 0.007 0.002 0.000 0.001 0.002 -0.001 0.008 0.001 -0.002 0.009 0.001 0.001 0.003 0.000 -0.005 0.008 0.000 -0.005 0.009 -0.001 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.009 -0.035 0.015 0.001 0.004 -0.003 0.008 0.005 -0.010 -0.011 0.016 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.097 0.001 0.004 -0.010 -0.000 -0.001 0.002 0.002 0.003 -0.001 -0.007 -0.035 0.001 0.001 0.098 -0.006 -0.000 -0.011 0.001 -0.002 0.001 0.001 0.016 -0.010 0.015 -0.001 0.004 -0.006 0.114 -0.001 0.001 -0.012 -0.010 -0.000 0.009 -0.017 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.008 -0.001 0.002 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.002 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.003 0.004 0.012 -0.010 0.000 0.003 0.001 0.009 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.011 0.001 -0.001 0.016 -0.017 0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.005 0.016 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289662 Edisp (eV): -5.16153 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78161.00106 78159.65085-84701.85839 -156.22322 594.95614 1.45559 Hartree 82917.44470 83153.54706-77180.92503 -70.34843 289.64014 34.83582 E(xc) -1469.72170 -1471.01539 -1472.58044 -0.65636 1.58144 -0.29976 Local ************************157558.88720 208.83414 -810.43940 -49.91873 n-local -844.14867 -839.47237 -851.75742 -0.56443 3.03805 0.90085 augment 204.69250 213.76392 217.52965 1.07822 -4.93488 0.97237 Kinetic 6034.79705 6151.97616 6223.00149 17.32814 -73.72095 13.77735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65124 -6.64723 -5.68303 0.07165 0.07339 -0.04079 ------------------------------------------------------------------------------------- Total 2.26482 -0.92869 -0.64732 -0.48028 0.19393 1.68269 in kB 1.95500 -0.80165 -0.55876 -0.41458 0.16740 1.45250 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 -.451E+01 0.147E+03 -.275E+01 0.419E+01 -.148E+03 -.563E+00 0.308E+00 0.117E+01 -.246E-03 0.213E-03 0.103E-02 0.338E+01 -.451E+01 0.147E+03 -.275E+01 0.419E+01 -.148E+03 -.563E+00 0.308E+00 0.117E+01 -.112E-03 -.724E-03 0.861E-03 0.637E+01 -.275E+01 -.280E+03 -.650E+01 0.233E+01 0.279E+03 0.978E-01 0.470E+00 0.140E+01 -.374E-04 0.188E-03 -.351E-03 0.637E+01 -.275E+01 -.280E+03 -.650E+01 0.233E+01 0.279E+03 0.978E-01 0.470E+00 0.140E+01 -.355E-04 0.166E-03 -.360E-03 -.988E+00 -.130E+02 -.282E+03 0.111E+01 0.153E+02 0.277E+03 0.695E-02 -.225E+01 0.481E+01 -.754E-03 0.151E-03 0.597E-03 0.401E+01 0.750E+01 0.990E+03 -.553E+01 -.957E+01 -.996E+03 0.146E+01 0.237E+01 0.602E+01 0.117E-02 -.137E-02 -.106E-02 -.988E+00 -.130E+02 -.282E+03 0.111E+01 0.153E+02 0.277E+03 0.695E-02 -.225E+01 0.481E+01 -.787E-03 0.148E-04 0.391E-03 0.401E+01 0.750E+01 0.990E+03 -.553E+01 -.957E+01 -.996E+03 0.146E+01 0.237E+01 0.602E+01 0.126E-02 -.231E-02 0.451E-02 -.192E+03 0.108E+03 -.226E+03 0.228E+03 -.129E+03 0.221E+03 -.361E+02 0.209E+02 0.561E+01 -.140E-02 0.229E-02 -.515E-04 0.210E+03 -.167E+03 0.108E+04 -.242E+03 0.197E+03 -.109E+04 0.314E+02 -.302E+02 0.123E+02 -.414E-02 0.240E-02 0.459E-03 -.192E+03 0.108E+03 -.226E+03 0.228E+03 -.129E+03 0.221E+03 -.361E+02 0.209E+02 0.561E+01 -.141E-02 0.229E-02 0.194E-03 0.210E+03 -.167E+03 0.108E+04 -.242E+03 0.197E+03 -.109E+04 0.314E+02 -.302E+02 0.123E+02 -.809E-03 -.243E-02 0.633E-03 -.216E+02 -.891E+02 -.836E+03 0.236E+02 0.101E+03 0.870E+03 -.194E+01 -.118E+02 -.342E+02 -.110E-04 -.280E-02 0.279E-02 0.669E+01 0.215E+03 0.127E+04 -.815E+01 -.253E+03 -.131E+04 0.147E+01 0.378E+02 0.383E+02 0.619E-03 0.139E-02 0.207E-02 -.216E+02 -.891E+02 -.836E+03 0.236E+02 0.101E+03 0.870E+03 -.194E+01 -.118E+02 -.342E+02 -.228E-04 -.290E-02 0.273E-02 0.669E+01 0.215E+03 0.127E+04 -.815E+01 -.253E+03 -.131E+04 0.147E+01 0.378E+02 0.383E+02 0.510E-03 -.428E-02 -.931E-03 -.574E+01 -.198E+03 0.782E+02 0.697E+01 0.236E+03 -.111E+03 -.125E+01 -.380E+02 0.330E+02 0.126E-02 0.115E-03 0.706E-02 0.563E+02 0.119E+03 0.505E+03 -.625E+02 -.134E+03 -.475E+03 0.611E+01 0.149E+02 -.301E+02 0.656E-03 0.182E-02 -.869E-03 -.574E+01 -.198E+03 0.782E+02 0.697E+01 0.236E+03 -.111E+03 -.125E+01 -.380E+02 0.330E+02 0.120E-02 -.358E-03 0.696E-02 0.563E+02 0.119E+03 0.505E+03 -.625E+02 -.134E+03 -.475E+03 0.611E+01 0.149E+02 -.301E+02 -.223E-03 -.260E-02 0.549E-02 0.177E+03 0.127E+03 -.198E+03 -.210E+03 -.153E+03 0.188E+03 0.322E+02 0.257E+02 0.944E+01 0.144E-02 0.319E-02 0.433E-04 -.253E+03 -.881E+02 0.103E+04 0.289E+03 0.106E+03 -.104E+04 -.366E+02 -.175E+02 0.664E+01 -.350E-02 -.440E-02 -.718E-03 0.177E+03 0.127E+03 -.198E+03 -.210E+03 -.153E+03 0.188E+03 0.322E+02 0.257E+02 0.944E+01 0.139E-02 0.321E-02 -.273E-03 -.253E+03 -.881E+02 0.103E+04 0.289E+03 0.106E+03 -.104E+04 -.366E+02 -.175E+02 0.664E+01 0.274E-03 -.156E-02 -.683E-04 -.241E+02 -.250E+02 0.234E+03 0.113E+02 0.267E+02 -.272E+03 0.127E+02 -.159E+01 0.379E+02 0.328E-02 -.870E-04 0.141E-02 0.296E+02 0.380E+02 0.562E+03 -.242E+02 -.473E+02 -.534E+03 -.540E+01 0.918E+01 -.279E+02 -.114E-02 -.302E-02 0.224E-02 -.241E+02 -.250E+02 0.234E+03 0.113E+02 0.267E+02 -.272E+03 0.127E+02 -.159E+01 0.379E+02 0.300E-02 -.118E-02 0.186E-02 0.296E+02 0.380E+02 0.562E+03 -.242E+02 -.473E+02 -.534E+03 -.540E+01 0.918E+01 -.279E+02 0.117E-02 -.723E-02 0.126E-02 -.277E+02 0.449E+02 0.761E+02 0.648E+02 -.655E+02 -.733E+02 -.370E+02 0.207E+02 -.277E+01 -.240E-02 -.151E-02 -.449E-03 0.474E+02 -.618E+02 0.784E+03 -.743E+02 0.719E+02 -.776E+03 0.269E+02 -.100E+02 -.814E+01 -.247E-03 -.319E-02 0.314E-03 -.277E+02 0.449E+02 0.761E+02 0.648E+02 -.655E+02 -.733E+02 -.370E+02 0.207E+02 -.277E+01 -.269E-02 -.504E-03 -.468E-03 0.474E+02 -.618E+02 0.784E+03 -.743E+02 0.719E+02 -.776E+03 0.269E+02 -.100E+02 -.814E+01 0.187E-02 0.353E-02 0.467E-04 0.443E+02 -.161E+02 0.206E+03 -.665E+02 0.318E+02 -.180E+03 0.223E+02 -.157E+02 -.260E+02 -.384E-02 0.146E-02 0.484E-02 -.481E+02 -.625E+01 0.499E+03 0.334E+02 -.106E+02 -.474E+03 0.147E+02 0.169E+02 -.247E+02 -.131E-02 -.128E-02 0.305E-02 0.443E+02 -.161E+02 0.206E+03 -.665E+02 0.318E+02 -.180E+03 0.223E+02 -.157E+02 -.260E+02 -.396E-02 0.742E-03 0.209E-02 -.481E+02 -.625E+01 0.499E+03 0.334E+02 -.106E+02 -.474E+03 0.147E+02 0.169E+02 -.247E+02 0.280E-03 -.212E-02 0.572E-02 0.162E+01 -.835E+01 -.754E+03 -.171E+02 0.113E+02 0.782E+03 0.156E+02 -.287E+01 -.273E+02 -.236E-02 0.175E-02 -.525E-04 -.988E+01 0.450E+01 -.108E+04 -.168E+01 0.261E+02 0.110E+04 0.115E+02 -.308E+02 -.191E+02 0.646E-02 0.307E-02 -.938E-02 0.162E+01 -.835E+01 -.754E+03 -.171E+02 0.113E+02 0.782E+03 0.156E+02 -.287E+01 -.273E+02 -.236E-02 0.166E-02 -.198E-04 -.988E+01 0.450E+01 -.108E+04 -.168E+01 0.261E+02 0.110E+04 0.115E+02 -.308E+02 -.191E+02 0.647E-02 0.305E-02 -.942E-02 0.133E+02 -.496E+01 -.770E+03 0.259E+01 0.685E+01 0.798E+03 -.160E+02 -.189E+01 -.275E+02 0.111E-02 0.134E-02 0.271E-02 -.259E+02 0.591E+01 -.104E+04 0.606E+02 0.589E+01 0.104E+04 -.346E+02 -.119E+02 -.899E+00 -.300E-02 0.378E-02 0.449E-02 0.133E+02 -.496E+01 -.770E+03 0.259E+01 0.685E+01 0.798E+03 -.160E+02 -.189E+01 -.275E+02 0.110E-02 0.144E-02 0.267E-02 -.259E+02 0.591E+01 -.104E+04 0.606E+02 0.589E+01 0.104E+04 -.346E+02 -.119E+02 -.899E+00 -.301E-02 0.380E-02 0.455E-02 0.151E+02 -.543E+02 -.108E+04 -.140E+02 0.734E+02 0.104E+04 -.109E+01 -.191E+02 0.377E+02 0.139E-02 0.115E-02 0.270E-02 0.782E+01 0.951E+01 -.454E+03 -.711E+01 -.477E+01 0.483E+03 -.623E+00 -.480E+01 -.294E+02 -.217E-02 -.116E-02 -.252E-02 0.151E+02 -.543E+02 -.108E+04 -.140E+02 0.734E+02 0.104E+04 -.109E+01 -.191E+02 0.377E+02 0.139E-02 0.116E-02 0.270E-02 0.782E+01 0.951E+01 -.454E+03 -.711E+01 -.477E+01 0.483E+03 -.623E+00 -.480E+01 -.294E+02 -.219E-02 -.106E-02 -.235E-02 0.738E+01 -.443E+02 -.321E+02 -.930E+01 0.496E+02 0.381E+02 0.196E+01 -.530E+01 -.601E+01 0.151E-03 0.121E-03 0.389E-03 0.269E+01 0.213E+02 0.171E+03 -.715E+00 -.247E+02 -.176E+03 -.197E+01 0.340E+01 0.514E+01 -.638E-03 0.631E-03 0.104E-02 0.738E+01 -.443E+02 -.321E+02 -.930E+01 0.496E+02 0.381E+02 0.196E+01 -.530E+01 -.601E+01 0.130E-03 0.456E-04 0.474E-03 0.269E+01 0.213E+02 0.171E+03 -.715E+00 -.247E+02 -.176E+03 -.197E+01 0.340E+01 0.514E+01 0.217E-03 -.406E-03 0.411E-03 -.537E+02 0.339E+02 0.577E+01 0.599E+02 -.389E+02 -.289E+01 -.612E+01 0.496E+01 -.278E+01 0.129E-03 0.510E-04 0.275E-03 0.348E+02 -.209E+02 0.125E+03 -.396E+02 0.258E+02 -.127E+03 0.462E+01 -.490E+01 0.191E+01 -.264E-03 0.374E-03 0.102E-03 -.537E+02 0.339E+02 0.577E+01 0.599E+02 -.389E+02 -.289E+01 -.612E+01 0.496E+01 -.278E+01 0.879E-04 -.121E-03 0.307E-03 0.348E+02 -.209E+02 0.125E+03 -.396E+02 0.258E+02 -.127E+03 0.462E+01 -.490E+01 0.191E+01 -.214E-05 -.503E-03 0.490E-03 0.659E+02 0.290E+02 0.504E+02 -.733E+02 -.323E+02 -.532E+02 0.728E+01 0.322E+01 0.278E+01 0.118E-03 -.144E-04 0.355E-03 -.389E+02 -.250E+02 0.119E+03 0.454E+02 0.287E+02 -.119E+03 -.648E+01 -.379E+01 -.538E+00 -.294E-04 -.435E-03 0.454E-03 0.659E+02 0.290E+02 0.504E+02 -.733E+02 -.323E+02 -.532E+02 0.728E+01 0.322E+01 0.278E+01 0.777E-04 0.174E-03 0.359E-03 -.389E+02 -.250E+02 0.119E+03 0.454E+02 0.287E+02 -.119E+03 -.648E+01 -.379E+01 -.538E+00 0.521E-03 0.521E-03 0.172E-04 0.191E+02 -.576E+02 -.136E+02 -.207E+02 0.651E+02 0.165E+02 0.155E+01 -.752E+01 -.293E+01 -.199E-03 -.221E-04 0.285E-03 -.129E+02 0.260E+02 0.192E+03 0.139E+02 -.317E+02 -.196E+03 -.878E+00 0.587E+01 0.446E+01 -.145E-03 -.653E-03 0.135E-03 0.191E+02 -.576E+02 -.136E+02 -.207E+02 0.651E+02 0.165E+02 0.155E+01 -.752E+01 -.293E+01 -.229E-03 0.787E-04 0.212E-03 -.129E+02 0.260E+02 0.192E+03 0.139E+02 -.317E+02 -.196E+03 -.878E+00 0.587E+01 0.446E+01 0.338E-03 0.913E-03 0.144E-03 -.688E+02 -.342E+01 0.562E+02 0.764E+02 0.292E+01 -.575E+02 -.773E+01 0.441E+00 0.131E+01 -.194E-03 0.751E-04 0.811E-03 -.453E+00 -.449E+01 0.161E+03 -.259E+01 0.512E+01 -.166E+03 0.306E+01 -.644E+00 0.505E+01 -.426E-03 -.239E-04 -.916E-04 -.688E+02 -.342E+01 0.562E+02 0.764E+02 0.292E+01 -.575E+02 -.773E+01 0.441E+00 0.131E+01 -.279E-03 -.545E-04 0.364E-03 -.454E+00 -.449E+01 0.161E+03 -.259E+01 0.512E+01 -.166E+03 0.306E+01 -.644E+00 0.505E+01 0.341E-03 -.191E-03 0.832E-03 0.266E+02 0.357E+02 0.850E+02 -.288E+02 -.402E+02 -.890E+02 0.216E+01 0.454E+01 0.409E+01 -.150E-03 0.860E-04 0.963E-03 -.601E+02 -.410E+02 0.102E+03 0.667E+02 0.455E+02 -.103E+03 -.668E+01 -.443E+01 0.906E+00 0.148E-03 0.840E-04 0.317E-03 0.266E+02 0.357E+02 0.850E+02 -.288E+02 -.402E+02 -.890E+02 0.216E+01 0.454E+01 0.409E+01 -.108E-03 0.166E-03 0.273E-03 -.601E+02 -.410E+02 0.102E+03 0.667E+02 0.455E+02 -.103E+03 -.668E+01 -.443E+01 0.906E+00 0.191E-03 0.165E-03 0.632E-03 0.309E+01 -.156E+02 -.437E+02 -.424E+01 0.195E+02 0.383E+02 0.112E+01 -.381E+01 0.543E+01 -.129E-03 -.761E-04 0.162E-03 0.196E+02 0.795E+02 -.187E+03 -.214E+02 -.874E+02 0.187E+03 0.191E+01 0.798E+01 -.941E+00 0.357E-03 -.608E-04 -.534E-03 0.309E+01 -.156E+02 -.437E+02 -.424E+01 0.195E+02 0.383E+02 0.112E+01 -.381E+01 0.543E+01 -.130E-03 -.947E-04 0.179E-03 0.196E+02 0.795E+02 -.187E+03 -.214E+02 -.874E+02 0.187E+03 0.191E+01 0.798E+01 -.941E+00 0.357E-03 -.604E-04 -.541E-03 -.461E+02 0.161E+02 -.101E+03 0.515E+02 -.201E+02 0.991E+02 -.553E+01 0.406E+01 0.149E+01 0.459E-05 -.188E-03 -.137E-04 -.489E+02 0.476E+01 -.130E+03 0.547E+02 -.446E+01 0.125E+03 -.575E+01 -.272E+00 0.461E+01 -.278E-03 0.119E-04 -.884E-04 -.461E+02 0.161E+02 -.101E+03 0.515E+02 -.201E+02 0.991E+02 -.553E+01 0.406E+01 0.149E+01 0.281E-05 -.206E-03 -.129E-04 -.489E+02 0.476E+01 -.130E+03 0.547E+02 -.446E+01 0.125E+03 -.575E+01 -.272E+00 0.461E+01 -.278E-03 0.745E-05 -.973E-04 0.500E+02 0.175E+02 -.105E+03 -.563E+02 -.215E+02 0.103E+03 0.633E+01 0.390E+01 0.150E+01 0.204E-03 0.140E-03 0.735E-04 0.673E+02 -.184E+02 -.226E+03 -.743E+02 0.201E+02 0.231E+03 0.690E+01 -.172E+01 -.457E+01 0.312E-03 0.828E-04 -.273E-03 0.500E+02 0.175E+02 -.105E+03 -.563E+02 -.215E+02 0.103E+03 0.633E+01 0.390E+01 0.150E+01 0.204E-03 0.159E-03 0.711E-04 0.673E+02 -.184E+02 -.226E+03 -.743E+02 0.201E+02 0.231E+03 0.690E+01 -.172E+01 -.457E+01 0.313E-03 0.845E-04 -.268E-03 -.185E+01 -.217E+02 -.515E+02 0.295E+01 0.262E+02 0.462E+02 -.116E+01 -.443E+01 0.530E+01 0.245E-05 -.278E-05 0.330E-03 0.546E+01 0.452E+02 -.125E+03 -.713E+01 -.508E+02 0.121E+03 0.164E+01 0.565E+01 0.415E+01 -.197E-03 -.629E-05 -.107E-03 -.185E+01 -.217E+02 -.515E+02 0.295E+01 0.262E+02 0.462E+02 -.116E+01 -.443E+01 0.530E+01 -.226E-06 0.161E-04 0.311E-03 0.546E+01 0.452E+02 -.125E+03 -.713E+01 -.508E+02 0.121E+03 0.164E+01 0.565E+01 0.415E+01 -.198E-03 -.942E-05 -.979E-04 0.690E+02 -.201E+01 -.233E+03 -.756E+02 0.194E+01 0.239E+03 0.659E+01 0.796E-01 -.507E+01 0.214E-03 0.446E-05 -.341E-04 0.404E+02 0.133E+01 -.383E+01 -.471E+02 -.171E+01 -.122E+01 0.657E+01 0.310E+00 0.487E+01 0.172E-03 0.560E-04 0.870E-04 0.690E+02 -.201E+01 -.233E+03 -.756E+02 0.194E+01 0.239E+03 0.659E+01 0.796E-01 -.507E+01 0.213E-03 0.596E-05 -.340E-04 0.404E+02 0.133E+01 -.383E+01 -.471E+02 -.171E+01 -.122E+01 0.657E+01 0.310E+00 0.487E+01 0.166E-03 0.771E-04 0.127E-03 -.655E+02 0.241E+02 -.228E+03 0.721E+02 -.272E+02 0.232E+03 -.662E+01 0.306E+01 -.394E+01 -.188E-03 0.173E-03 -.770E-04 -.311E+02 0.158E+02 -.161E+02 0.373E+02 -.179E+02 0.121E+02 -.620E+01 0.205E+01 0.387E+01 0.203E-04 -.478E-04 -.279E-04 -.655E+02 0.241E+02 -.228E+03 0.721E+02 -.272E+02 0.232E+03 -.662E+01 0.306E+01 -.394E+01 -.188E-03 0.172E-03 -.775E-04 -.311E+02 0.158E+02 -.161E+02 0.373E+02 -.179E+02 0.121E+02 -.620E+01 0.205E+01 0.387E+01 0.207E-04 -.619E-04 -.726E-04 ----------------------------------------------------------------------------------------------- -.392E+01 0.730E+02 0.677E+02 0.725E-12 0.490E-12 -.767E-12 0.393E+01 -.730E+02 -.678E+02 -.608E-02 -.145E-02 0.577E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09798 -0.10563 15.11664 0.080980 -0.009006 -0.081959 3.50726 4.84467 15.11664 0.080980 -0.009006 -0.081959 6.78714 9.12586 21.20009 -0.037840 0.039339 -0.092327 3.18191 4.17557 21.20009 -0.037840 0.039339 -0.092327 3.14722 8.05816 18.85043 0.151998 -0.000297 0.075006 3.87178 1.70899 12.54239 -0.060870 0.312760 -0.006016 6.75246 3.10787 18.85043 0.151998 -0.000297 0.075006 0.26655 6.65928 12.54239 -0.060870 0.312760 -0.006016 0.79458 2.29606 18.77071 0.002264 -0.005259 -0.111986 6.42503 7.69634 12.39818 0.172877 -0.153713 -0.031878 4.39982 7.24635 18.77071 0.002264 -0.005259 -0.111986 2.81979 2.74605 12.39818 0.172877 -0.153713 -0.031878 3.07668 8.64151 20.27525 0.035344 0.041667 0.028252 3.82972 0.67915 11.53516 -0.002301 -0.099464 -0.081754 6.68192 3.69121 20.27525 0.035344 0.041667 0.028252 0.22449 5.62945 11.53516 -0.002301 -0.099464 -0.081754 3.14881 9.14636 17.89950 -0.032505 0.108609 -0.138790 3.66285 1.05762 13.94984 -0.053615 -0.041455 0.042264 6.75405 4.19606 17.89950 -0.032505 0.108609 -0.138790 0.05761 6.00792 13.94984 -0.053615 -0.041455 0.042264 1.98469 7.13086 18.70152 -0.076688 0.042249 -0.053308 5.22580 2.38460 12.61968 -0.099695 -0.090278 0.047969 5.58993 2.18056 18.70152 -0.076688 0.042249 -0.053308 1.62056 7.33489 12.61968 -0.099695 -0.090278 0.047969 1.36787 0.76875 16.35784 -0.042833 0.125729 0.010408 5.37734 8.98598 14.34825 0.025770 -0.120773 0.074293 4.97311 5.71905 16.35784 -0.042833 0.125729 0.010408 1.77210 4.03569 14.34825 0.025770 -0.120773 0.074293 2.25779 4.88903 16.92058 0.092786 0.125824 0.110424 4.84649 4.80095 13.63466 -0.049403 0.068295 0.046820 5.86303 -0.06127 16.92058 0.092786 0.125824 0.110424 1.24126 9.75125 13.63466 -0.049403 0.068295 0.046820 0.56925 7.85904 15.74747 0.093392 -0.065755 -0.046012 6.65229 1.94508 14.71387 0.016196 0.048831 -0.017449 4.17449 2.90874 15.74747 0.093392 -0.065755 -0.046012 3.04705 6.89537 14.71387 0.016196 0.048831 -0.017449 1.13031 0.52534 20.62584 0.179621 0.028828 -0.166655 1.18779 8.07676 22.06565 -0.008597 -0.209909 0.169964 4.73554 5.47564 20.62584 0.179621 0.028828 -0.166655 4.79303 3.12646 22.06565 -0.008597 -0.209909 0.169964 1.63770 5.35161 20.58744 -0.122937 -0.002881 0.136828 1.95451 2.68422 22.03641 0.134218 -0.031766 0.008377 5.24294 0.40131 20.58744 -0.122937 -0.002881 0.136828 5.55974 7.63451 22.03641 0.134218 -0.031766 0.008377 3.15758 5.25850 23.06044 0.106703 -0.009856 -0.019708 3.26338 3.09971 19.53296 0.095627 -0.052058 -0.031827 6.76282 0.30821 23.06044 0.106703 -0.009856 -0.019708 6.86861 8.05001 19.53296 0.095627 -0.052058 -0.031827 1.14651 1.38232 17.08428 0.006294 -0.021733 -0.018304 5.69184 8.45782 13.53024 0.011067 0.013380 -0.120543 4.75174 6.33261 17.08428 0.006294 -0.021733 -0.018304 2.08661 3.50753 13.53024 0.011067 0.013380 -0.120543 2.07842 0.19856 16.70419 0.051331 -0.081568 0.065855 4.71914 9.69447 14.06008 -0.063661 0.009768 -0.020845 5.68365 5.14886 16.70419 0.051331 -0.081568 0.065855 1.11390 4.74417 14.06008 -0.063661 0.009768 -0.020845 1.40504 4.53912 16.60657 -0.080460 -0.066423 -0.081726 5.71077 5.28919 13.70154 0.002951 -0.077343 0.009241 5.01028 9.48941 16.60657 -0.080460 -0.066423 -0.081726 2.10554 0.33889 13.70154 0.002951 -0.077343 0.009241 2.05324 5.78277 17.26415 -0.035065 -0.011172 -0.014783 4.98159 4.00492 13.04594 0.040931 0.083598 0.084458 5.65848 0.83247 17.26415 -0.035065 -0.011172 -0.014783 1.37636 8.95521 13.04594 0.040931 0.083598 0.084458 1.54225 7.80334 15.57770 -0.122392 -0.031082 -0.018666 6.11968 2.07111 13.82962 -0.001507 -0.022073 0.037109 5.14749 2.85304 15.57770 -0.122392 -0.031082 -0.018666 2.51445 7.02141 13.82962 -0.001507 -0.022073 0.037109 0.24884 7.14340 15.08530 -0.044744 0.052704 0.108693 0.25434 2.48671 14.59334 -0.011989 -0.032713 -0.012407 3.85408 2.19310 15.08530 -0.044744 0.052704 0.108693 3.85958 7.43701 14.59334 -0.011989 -0.032713 -0.012407 0.96762 1.09938 19.80195 -0.052648 0.055081 0.034907 0.97091 7.12948 22.16840 0.035947 0.041404 -0.127955 4.57286 6.04967 19.80195 -0.052648 0.055081 0.034907 4.57615 2.17919 22.16840 0.035947 0.041404 -0.127955 1.92219 9.84037 20.40034 -0.122117 0.142836 -0.006508 1.96367 8.09780 21.43295 0.100447 0.025636 -0.043223 5.52743 4.89007 20.40034 -0.122117 0.142836 -0.006508 5.56890 3.14751 21.43295 0.100447 0.025636 -0.043223 0.80919 4.84359 20.37379 0.036225 -0.081467 0.098128 1.15732 2.87489 22.55360 -0.158704 0.028842 0.047536 4.41443 -0.10670 20.37379 0.036225 -0.081467 0.098128 4.76255 7.82518 22.55360 -0.158704 0.028842 0.047536 1.79706 5.98589 19.81980 -0.054655 -0.002238 0.035188 1.70357 1.89684 21.46279 -0.009391 -0.007644 0.097373 5.40229 1.03559 19.81980 -0.054655 -0.002238 0.035188 5.30880 6.84713 21.46279 -0.009391 -0.007644 0.097373 2.39790 5.23257 23.67000 0.000068 -0.003448 0.064437 2.48293 3.06016 18.94086 -0.097379 -0.045650 -0.147551 6.00314 0.28227 23.67000 0.000068 -0.003448 0.064437 6.08817 8.01046 18.94086 -0.097379 -0.045650 -0.147551 0.31513 -0.05837 23.54963 -0.003858 -0.014026 0.099398 0.46776 7.78245 19.02260 -0.027182 -0.004329 -0.040750 3.92037 4.89193 23.54963 -0.003858 -0.014026 0.099398 4.07300 2.83216 19.02260 -0.027182 -0.004329 -0.040750 ----------------------------------------------------------------------------------- total drift: 0.002425 0.001467 0.004179 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1367752444 eV energy without entropy= -504.1156614286 energy(sigma->0) = -504.12621834 d Force = 0.7465706E-03[-0.315E-04, 0.152E-02] d Energy = 0.7557467E-03-0.918E-05 d Force = 0.2908146E+01[ 0.291E+01, 0.290E+01] d Ewald = 0.2908144E+01 0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1099581E-01 (-0.1157153E+01) number of electron 319.9999974 magnetization augmentation part 24.2832424 magnetization free energy = -0.498986236010E+03 energy without entropy= -0.498964977422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2143176E-01 (-0.2501980E-01) number of electron 319.9999974 magnetization augmentation part 24.2904282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.499007667771E+03 energy without entropy= -0.498986756294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1112284E-02 (-0.6436465E-03) number of electron 319.9999974 magnetization augmentation part 24.2783784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 0.9079 1.1511 free energy = -0.499006555487E+03 energy without entropy= -0.498985018219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1942665E-02 (-0.3472628E-03) number of electron 319.9999974 magnetization augmentation part 24.3158412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 1.9988 0.9529 0.2389 free energy = -0.499008498151E+03 energy without entropy= -0.498992196297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2501465E-02 (-0.2746799E-03) number of electron 319.9999974 magnetization augmentation part 24.2809197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 2.1590 0.9117 0.9117 0.2119 free energy = -0.499005996686E+03 energy without entropy= -0.498984490147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1767944E-03 (-0.1180683E-03) number of electron 319.9999974 magnetization augmentation part 24.2864043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 2.1757 0.9226 0.9226 0.2131 0.3896 free energy = -0.499005819892E+03 energy without entropy= -0.498984549228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8537202E-04 (-0.2291834E-03) number of electron 319.9999974 magnetization augmentation part 24.2869564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.2182 1.0301 1.0301 0.7740 0.2128 0.1298 free energy = -0.499005905264E+03 energy without entropy= -0.498984764451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1287040E-03 (-0.9901712E-04) number of electron 319.9999974 magnetization augmentation part 24.2877627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 2.4104 1.2277 1.2277 0.8535 0.8535 0.2131 0.1284 free energy = -0.499005776560E+03 energy without entropy= -0.498984615738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1882141E-05 (-0.1517821E-05) number of electron 319.9999974 magnetization augmentation part 24.2877627 magnetization free energy = -0.499005778442E+03 energy without entropy= -0.498984630456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5169 2 -41.5169 3 -44.4313 4 -44.4313 5 -99.8569 6 -96.0947 7 -99.8569 8 -96.0951 9 -79.5780 10 -75.8089 11 -79.5780 12 -75.8090 13 -79.8159 14 -75.4552 15 -79.8159 16 -75.4547 17 -79.1850 18 -76.2388 19 -79.1850 20 -76.2390 21 -79.6268 22 -76.0298 23 -79.6268 24 -76.0296 25 -78.4683 26 -77.0341 27 -78.4683 28 -77.0341 29 -78.7050 30 -76.5525 31 -78.7050 32 -76.5525 33 -77.3332 34 -77.4667 35 -77.3332 36 -77.4667 37 -80.5311 38 -80.8531 39 -80.5311 40 -80.8531 41 -80.2768 42 -80.8724 43 -80.2768 44 -80.8724 45 -81.7496 46 -79.8558 47 -81.7496 48 -79.8558 49 -42.3851 50 -39.7688 51 -42.3851 52 -39.7686 53 -42.2306 54 -40.0252 55 -42.2306 56 -40.0252 57 -42.4526 58 -39.8802 59 -42.4526 60 -39.8803 61 -42.4853 62 -39.7503 63 -42.4853 64 -39.7504 65 -41.0896 66 -39.8166 67 -41.0896 68 -39.8167 69 -40.1193 70 -41.1554 71 -40.1192 72 -41.1554 73 -43.3837 74 -44.7208 75 -43.3837 76 -44.7208 77 -43.7207 78 -43.9160 79 -43.7207 80 -43.9160 81 -43.6323 82 -44.9337 83 -43.6323 84 -44.9337 85 -43.3121 86 -43.7866 87 -43.3121 88 -43.7866 89 -45.5731 90 -43.3086 91 -45.5731 92 -43.3086 93 -45.4237 94 -43.1004 95 -45.4237 96 -43.1004 E-fermi : -1.9326 XC(G=0): -4.3561 alpha+bet : -3.1374 Fermi energy: -1.9326260671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3111 2.00000 2 -28.2948 2.00000 3 -26.4286 2.00000 4 -26.4199 2.00000 5 -25.6735 2.00000 6 -25.5880 2.00000 7 -25.5770 2.00000 8 -25.4575 2.00000 9 -25.1107 2.00000 10 -25.0266 2.00000 11 -24.9091 2.00000 12 -24.8961 2.00000 13 -24.5341 2.00000 14 -24.5296 2.00000 15 -24.5185 2.00000 16 -24.5112 2.00000 17 -24.1423 2.00000 18 -24.1356 2.00000 19 -24.1040 2.00000 20 -24.0726 2.00000 21 -23.9797 2.00000 22 -23.8978 2.00000 23 -23.4546 2.00000 24 -23.4335 2.00000 25 -23.2063 2.00000 26 -23.1950 2.00000 27 -22.1350 2.00000 28 -22.1128 2.00000 29 -21.8321 2.00000 30 -21.8230 2.00000 31 -21.6038 2.00000 32 -21.5117 2.00000 33 -21.2306 2.00000 34 -21.1364 2.00000 35 -20.4122 2.00000 36 -20.3915 2.00000 37 -20.3592 2.00000 38 -20.3206 2.00000 39 -20.2348 2.00000 40 -20.1311 2.00000 41 -14.6641 2.00000 42 -14.2768 2.00000 43 -14.2696 2.00000 44 -14.2501 2.00000 45 -13.7270 2.00000 46 -13.4775 2.00000 47 -13.3721 2.00000 48 -13.2567 2.00000 49 -13.1314 2.00000 50 -12.9320 2.00000 51 -12.9035 2.00000 52 -12.6751 2.00000 53 -12.5264 2.00000 54 -12.5200 2.00000 55 -11.8206 2.00000 56 -11.6641 2.00000 57 -11.6309 2.00000 58 -11.4458 2.00000 59 -11.4056 2.00000 60 -11.3975 2.00000 61 -11.2797 2.00000 62 -11.2470 2.00000 63 -11.1204 2.00000 64 -10.9881 2.00000 65 -10.8717 2.00000 66 -10.8545 2.00000 67 -10.6078 2.00000 68 -10.5847 2.00000 69 -10.5579 2.00000 70 -10.4316 2.00000 71 -10.1600 2.00000 72 -10.1479 2.00000 73 -10.0130 2.00000 74 -9.9455 2.00000 75 -9.9216 2.00000 76 -9.8789 2.00000 77 -9.8697 2.00000 78 -9.7833 2.00000 79 -9.6145 2.00000 80 -9.5800 2.00000 81 -9.5510 2.00000 82 -9.4702 2.00000 83 -9.4248 2.00000 84 -9.3957 2.00000 85 -9.1959 2.00000 86 -8.7009 2.00000 87 -8.6938 2.00000 88 -8.5878 2.00000 89 -8.5676 2.00000 90 -8.4672 2.00000 91 -8.4502 2.00000 92 -8.3206 2.00000 93 -8.2290 2.00000 94 -8.1851 2.00000 95 -8.1644 2.00000 96 -8.1626 2.00000 97 -8.1256 2.00000 98 -7.9832 2.00000 99 -7.9229 2.00000 100 -7.8652 2.00000 101 -7.8166 2.00000 102 -7.7868 2.00000 103 -7.7858 2.00000 104 -7.7025 2.00000 105 -7.6723 2.00000 106 -7.6529 2.00000 107 -7.6194 2.00000 108 -7.6109 2.00000 109 -7.5683 2.00000 110 -7.5165 2.00000 111 -7.4550 2.00000 112 -7.3931 2.00000 113 -7.3657 2.00000 114 -7.3143 2.00000 115 -7.0832 2.00000 116 -6.9395 2.00000 117 -6.8491 2.00000 118 -6.8319 2.00000 119 -6.7208 2.00000 120 -6.7034 2.00000 121 -6.6972 2.00000 122 -6.6279 2.00000 123 -6.5327 2.00000 124 -6.4231 2.00000 125 -6.3140 2.00000 126 -6.1086 2.00000 127 -6.0415 2.00000 128 -5.9986 2.00000 129 -5.9103 2.00000 130 -5.8912 2.00000 131 -5.8528 2.00000 132 -5.8021 2.00000 133 -5.5382 2.00000 134 -5.4718 2.00000 135 -5.2949 2.00000 136 -5.2754 2.00000 137 -4.9425 2.00000 138 -4.8973 2.00000 139 -4.8321 2.00000 140 -4.6597 2.00000 141 -4.5999 2.00000 142 -4.4365 2.00000 143 -4.4201 2.00000 144 -4.3937 2.00000 145 -4.2511 2.00000 146 -4.2322 2.00000 147 -3.9898 2.00000 148 -3.9428 2.00000 149 -3.8602 2.00000 150 -3.8514 2.00000 151 -3.7670 2.00000 152 -3.7590 2.00000 153 -3.4336 2.00000 154 -3.3927 2.00000 155 -2.5375 2.00000 156 -2.4506 2.00000 157 -2.2783 2.00000 158 -2.1972 2.00000 159 -1.9981 1.93589 160 -1.9677 1.67816 161 -1.9640 1.62460 162 -0.8642 0.00000 163 -0.0388 0.00000 164 0.0118 0.00000 165 0.6436 0.00000 166 0.9665 0.00000 167 1.2409 0.00000 168 1.4669 0.00000 169 1.5868 0.00000 170 1.6984 0.00000 171 1.9319 0.00000 172 2.0496 0.00000 173 2.2332 0.00000 174 2.4040 0.00000 175 2.4770 0.00000 176 2.7031 0.00000 177 2.7050 0.00000 178 2.8264 0.00000 179 2.9977 0.00000 180 3.0604 0.00000 181 3.0751 0.00000 182 3.1006 0.00000 183 3.1318 0.00000 184 3.2666 0.00000 185 3.3778 0.00000 186 3.4266 0.00000 187 3.6173 0.00000 188 3.6337 0.00000 189 3.7261 0.00000 190 3.7841 0.00000 191 3.8230 0.00000 192 3.9864 0.00000 193 3.9949 0.00000 194 4.0284 0.00000 195 4.1877 0.00000 196 4.2090 0.00000 197 4.2494 0.00000 198 4.2565 0.00000 199 4.3855 0.00000 200 4.4627 0.00000 201 4.5471 0.00000 202 4.7828 0.00000 203 4.8090 0.00000 204 4.8537 0.00000 205 4.8646 0.00000 206 4.9253 0.00000 207 5.1439 0.00000 208 5.1522 0.00000 209 5.2832 0.00000 210 5.3135 0.00000 211 5.3821 0.00000 212 5.3862 0.00000 213 5.4154 0.00000 214 5.5174 0.00000 215 5.6337 0.00000 216 5.6527 0.00000 217 5.6757 0.00000 218 5.6806 0.00000 219 5.7584 0.00000 220 5.7722 0.00000 221 5.8274 0.00000 222 5.8348 0.00000 223 5.8800 0.00000 224 5.9068 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3050 2.00000 2 -28.2968 2.00000 3 -26.4263 2.00000 4 -26.4219 2.00000 5 -25.6629 2.00000 6 -25.6317 2.00000 7 -25.5251 2.00000 8 -25.4770 2.00000 9 -25.0890 2.00000 10 -25.0447 2.00000 11 -24.9291 2.00000 12 -24.9204 2.00000 13 -24.5605 2.00000 14 -24.5554 2.00000 15 -24.5244 2.00000 16 -24.5152 2.00000 17 -24.1706 2.00000 18 -24.1626 2.00000 19 -24.0404 2.00000 20 -24.0246 2.00000 21 -23.9317 2.00000 22 -23.8794 2.00000 23 -23.4540 2.00000 24 -23.4435 2.00000 25 -23.2011 2.00000 26 -23.1951 2.00000 27 -22.1278 2.00000 28 -22.1159 2.00000 29 -21.8528 2.00000 30 -21.8460 2.00000 31 -21.5626 2.00000 32 -21.5156 2.00000 33 -21.2044 2.00000 34 -21.1601 2.00000 35 -20.3967 2.00000 36 -20.3890 2.00000 37 -20.3698 2.00000 38 -20.3471 2.00000 39 -20.1992 2.00000 40 -20.1487 2.00000 41 -14.6436 2.00000 42 -14.4762 2.00000 43 -14.2652 2.00000 44 -14.2556 2.00000 45 -13.6878 2.00000 46 -13.5725 2.00000 47 -13.3563 2.00000 48 -13.2948 2.00000 49 -13.0733 2.00000 50 -12.9661 2.00000 51 -12.8137 2.00000 52 -12.7850 2.00000 53 -12.6013 2.00000 54 -12.4448 2.00000 55 -11.7734 2.00000 56 -11.7600 2.00000 57 -11.4765 2.00000 58 -11.4544 2.00000 59 -11.3617 2.00000 60 -11.3134 2.00000 61 -11.1765 2.00000 62 -11.1516 2.00000 63 -11.0234 2.00000 64 -10.9438 2.00000 65 -10.8370 2.00000 66 -10.7821 2.00000 67 -10.7095 2.00000 68 -10.6774 2.00000 69 -10.5872 2.00000 70 -10.5056 2.00000 71 -10.1798 2.00000 72 -10.1557 2.00000 73 -9.9425 2.00000 74 -9.9294 2.00000 75 -9.9186 2.00000 76 -9.8248 2.00000 77 -9.7759 2.00000 78 -9.7423 2.00000 79 -9.7180 2.00000 80 -9.6374 2.00000 81 -9.5339 2.00000 82 -9.4462 2.00000 83 -9.4432 2.00000 84 -9.3688 2.00000 85 -9.1591 2.00000 86 -8.8725 2.00000 87 -8.6572 2.00000 88 -8.5925 2.00000 89 -8.5657 2.00000 90 -8.4986 2.00000 91 -8.4367 2.00000 92 -8.3262 2.00000 93 -8.2427 2.00000 94 -8.1793 2.00000 95 -8.1058 2.00000 96 -8.0996 2.00000 97 -8.0731 2.00000 98 -8.0190 2.00000 99 -7.9592 2.00000 100 -7.9184 2.00000 101 -7.8835 2.00000 102 -7.8773 2.00000 103 -7.7818 2.00000 104 -7.7557 2.00000 105 -7.7293 2.00000 106 -7.6530 2.00000 107 -7.5899 2.00000 108 -7.5539 2.00000 109 -7.5462 2.00000 110 -7.4814 2.00000 111 -7.4770 2.00000 112 -7.4354 2.00000 113 -7.3840 2.00000 114 -7.3582 2.00000 115 -7.0144 2.00000 116 -6.9635 2.00000 117 -6.8637 2.00000 118 -6.8375 2.00000 119 -6.7247 2.00000 120 -6.6878 2.00000 121 -6.6756 2.00000 122 -6.6477 2.00000 123 -6.4258 2.00000 124 -6.4010 2.00000 125 -6.2445 2.00000 126 -6.1499 2.00000 127 -6.0995 2.00000 128 -6.0720 2.00000 129 -5.9130 2.00000 130 -5.9077 2.00000 131 -5.8793 2.00000 132 -5.8675 2.00000 133 -5.5611 2.00000 134 -5.5108 2.00000 135 -5.2801 2.00000 136 -5.2598 2.00000 137 -4.9678 2.00000 138 -4.9278 2.00000 139 -4.8248 2.00000 140 -4.7712 2.00000 141 -4.5218 2.00000 142 -4.4484 2.00000 143 -4.3884 2.00000 144 -4.3545 2.00000 145 -4.2783 2.00000 146 -4.2727 2.00000 147 -3.9739 2.00000 148 -3.9607 2.00000 149 -3.8451 2.00000 150 -3.8394 2.00000 151 -3.7769 2.00000 152 -3.7760 2.00000 153 -3.4174 2.00000 154 -3.3950 2.00000 155 -2.5086 2.00000 156 -2.4659 2.00000 157 -2.2545 2.00000 158 -2.2150 2.00000 159 -1.9963 1.92830 160 -1.9811 1.82952 161 -1.6145 0.00000 162 -0.8717 0.00000 163 -0.1622 0.00000 164 0.2872 0.00000 165 0.3053 0.00000 166 0.6545 0.00000 167 1.0121 0.00000 168 1.3682 0.00000 169 1.4177 0.00000 170 2.0028 0.00000 171 2.0752 0.00000 172 2.2535 0.00000 173 2.3716 0.00000 174 2.6211 0.00000 175 2.6305 0.00000 176 2.6828 0.00000 177 2.7776 0.00000 178 2.8374 0.00000 179 3.0270 0.00000 180 3.0448 0.00000 181 3.0820 0.00000 182 3.2178 0.00000 183 3.2375 0.00000 184 3.3695 0.00000 185 3.3941 0.00000 186 3.4775 0.00000 187 3.4902 0.00000 188 3.6396 0.00000 189 3.6650 0.00000 190 3.7487 0.00000 191 3.8577 0.00000 192 3.8772 0.00000 193 4.0180 0.00000 194 4.0487 0.00000 195 4.1698 0.00000 196 4.2970 0.00000 197 4.3146 0.00000 198 4.3698 0.00000 199 4.4287 0.00000 200 4.5539 0.00000 201 4.5568 0.00000 202 4.6182 0.00000 203 4.7215 0.00000 204 4.7236 0.00000 205 4.8398 0.00000 206 4.9660 0.00000 207 4.9933 0.00000 208 5.1016 0.00000 209 5.1775 0.00000 210 5.2480 0.00000 211 5.3505 0.00000 212 5.3988 0.00000 213 5.4057 0.00000 214 5.4799 0.00000 215 5.5206 0.00000 216 5.5699 0.00000 217 5.6901 0.00000 218 5.7137 0.00000 219 5.7877 0.00000 220 5.7933 0.00000 221 5.9031 0.00000 222 5.9093 0.00000 223 5.9702 0.00000 224 6.0340 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3030 2.00000 2 -28.3030 2.00000 3 -26.4242 2.00000 4 -26.4242 2.00000 5 -25.6495 2.00000 6 -25.6495 2.00000 7 -25.5010 2.00000 8 -25.5010 2.00000 9 -25.0589 2.00000 10 -25.0589 2.00000 11 -24.9115 2.00000 12 -24.9115 2.00000 13 -24.5273 2.00000 14 -24.5273 2.00000 15 -24.5205 2.00000 16 -24.5203 2.00000 17 -24.1437 2.00000 18 -24.1437 2.00000 19 -24.0863 2.00000 20 -24.0863 2.00000 21 -23.9323 2.00000 22 -23.9323 2.00000 23 -23.4448 2.00000 24 -23.4448 2.00000 25 -23.2012 2.00000 26 -23.2012 2.00000 27 -22.1249 2.00000 28 -22.1248 2.00000 29 -21.8277 2.00000 30 -21.8277 2.00000 31 -21.5562 2.00000 32 -21.5562 2.00000 33 -21.1877 2.00000 34 -21.1877 2.00000 35 -20.3989 2.00000 36 -20.3988 2.00000 37 -20.3400 2.00000 38 -20.3399 2.00000 39 -20.1822 2.00000 40 -20.1820 2.00000 41 -14.5146 2.00000 42 -14.5146 2.00000 43 -14.2603 2.00000 44 -14.2603 2.00000 45 -13.5477 2.00000 46 -13.5477 2.00000 47 -13.3061 2.00000 48 -13.3061 2.00000 49 -12.9621 2.00000 50 -12.9621 2.00000 51 -12.8509 2.00000 52 -12.8509 2.00000 53 -12.6114 2.00000 54 -12.6114 2.00000 55 -11.6320 2.00000 56 -11.6320 2.00000 57 -11.5443 2.00000 58 -11.5443 2.00000 59 -11.4429 2.00000 60 -11.4429 2.00000 61 -11.2780 2.00000 62 -11.2780 2.00000 63 -10.9709 2.00000 64 -10.9709 2.00000 65 -10.7862 2.00000 66 -10.7861 2.00000 67 -10.7081 2.00000 68 -10.7081 2.00000 69 -10.6281 2.00000 70 -10.6281 2.00000 71 -10.1353 2.00000 72 -10.1353 2.00000 73 -9.9763 2.00000 74 -9.9762 2.00000 75 -9.8813 2.00000 76 -9.8813 2.00000 77 -9.6615 2.00000 78 -9.6615 2.00000 79 -9.6131 2.00000 80 -9.6130 2.00000 81 -9.5694 2.00000 82 -9.5694 2.00000 83 -9.4493 2.00000 84 -9.4493 2.00000 85 -9.0234 2.00000 86 -9.0234 2.00000 87 -8.6101 2.00000 88 -8.6101 2.00000 89 -8.4977 2.00000 90 -8.4977 2.00000 91 -8.3186 2.00000 92 -8.3186 2.00000 93 -8.2756 2.00000 94 -8.2756 2.00000 95 -8.1184 2.00000 96 -8.1184 2.00000 97 -8.0374 2.00000 98 -8.0373 2.00000 99 -7.9051 2.00000 100 -7.9051 2.00000 101 -7.8243 2.00000 102 -7.8243 2.00000 103 -7.7163 2.00000 104 -7.7163 2.00000 105 -7.6353 2.00000 106 -7.6353 2.00000 107 -7.5996 2.00000 108 -7.5996 2.00000 109 -7.5523 2.00000 110 -7.5523 2.00000 111 -7.4238 2.00000 112 -7.4238 2.00000 113 -7.3807 2.00000 114 -7.3807 2.00000 115 -7.0809 2.00000 116 -7.0809 2.00000 117 -6.8413 2.00000 118 -6.8413 2.00000 119 -6.7053 2.00000 120 -6.7053 2.00000 121 -6.6718 2.00000 122 -6.6718 2.00000 123 -6.4446 2.00000 124 -6.4446 2.00000 125 -6.1685 2.00000 126 -6.1685 2.00000 127 -6.0457 2.00000 128 -6.0457 2.00000 129 -5.8985 2.00000 130 -5.8985 2.00000 131 -5.8302 2.00000 132 -5.8302 2.00000 133 -5.4983 2.00000 134 -5.4983 2.00000 135 -5.2937 2.00000 136 -5.2937 2.00000 137 -4.9202 2.00000 138 -4.9202 2.00000 139 -4.7213 2.00000 140 -4.7213 2.00000 141 -4.5145 2.00000 142 -4.5145 2.00000 143 -4.4130 2.00000 144 -4.4130 2.00000 145 -4.2700 2.00000 146 -4.2699 2.00000 147 -3.9638 2.00000 148 -3.9638 2.00000 149 -3.8320 2.00000 150 -3.8320 2.00000 151 -3.7884 2.00000 152 -3.7884 2.00000 153 -3.4103 2.00000 154 -3.4103 2.00000 155 -2.4896 2.00000 156 -2.4896 2.00000 157 -2.2374 2.00000 158 -2.2374 2.00000 159 -1.9858 1.86773 160 -1.9858 1.86762 161 -1.5734 0.00000 162 -1.5734 0.00000 163 0.4098 0.00000 164 0.4098 0.00000 165 0.7695 0.00000 166 0.7695 0.00000 167 1.2698 0.00000 168 1.2698 0.00000 169 1.4420 0.00000 170 1.4420 0.00000 171 1.7683 0.00000 172 1.7683 0.00000 173 2.3972 0.00000 174 2.3972 0.00000 175 2.6076 0.00000 176 2.6076 0.00000 177 2.8380 0.00000 178 2.8380 0.00000 179 3.0250 0.00000 180 3.0250 0.00000 181 3.1290 0.00000 182 3.1290 0.00000 183 3.2444 0.00000 184 3.2444 0.00000 185 3.5064 0.00000 186 3.5064 0.00000 187 3.6070 0.00000 188 3.6070 0.00000 189 3.7523 0.00000 190 3.7524 0.00000 191 3.8905 0.00000 192 3.8905 0.00000 193 4.1054 0.00000 194 4.1054 0.00000 195 4.2691 0.00000 196 4.2692 0.00000 197 4.3561 0.00000 198 4.3561 0.00000 199 4.5002 0.00000 200 4.5002 0.00000 201 4.6174 0.00000 202 4.6175 0.00000 203 4.7386 0.00000 204 4.7386 0.00000 205 4.8513 0.00000 206 4.8513 0.00000 207 5.0633 0.00000 208 5.0634 0.00000 209 5.1773 0.00000 210 5.1773 0.00000 211 5.2774 0.00000 212 5.2775 0.00000 213 5.3611 0.00000 214 5.3612 0.00000 215 5.5292 0.00000 216 5.5293 0.00000 217 5.6760 0.00000 218 5.6760 0.00000 219 5.7023 0.00000 220 5.7024 0.00000 221 5.8364 0.00000 222 5.8364 0.00000 223 5.9523 0.00000 224 5.9523 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3018 2.00000 2 -28.3000 2.00000 3 -26.4242 2.00000 4 -26.4239 2.00000 5 -25.6771 2.00000 6 -25.6031 2.00000 7 -25.5457 2.00000 8 -25.4768 2.00000 9 -25.0819 2.00000 10 -25.0255 2.00000 11 -24.9731 2.00000 12 -24.8847 2.00000 13 -24.5831 2.00000 14 -24.5496 2.00000 15 -24.5201 2.00000 16 -24.5194 2.00000 17 -24.1671 2.00000 18 -24.1661 2.00000 19 -24.0479 2.00000 20 -24.0133 2.00000 21 -23.9208 2.00000 22 -23.8895 2.00000 23 -23.4511 2.00000 24 -23.4461 2.00000 25 -23.2040 2.00000 26 -23.1925 2.00000 27 -22.1235 2.00000 28 -22.1210 2.00000 29 -21.8560 2.00000 30 -21.8461 2.00000 31 -21.5560 2.00000 32 -21.5110 2.00000 33 -21.2192 2.00000 34 -21.1524 2.00000 35 -20.3996 2.00000 36 -20.3882 2.00000 37 -20.3634 2.00000 38 -20.3557 2.00000 39 -20.1895 2.00000 40 -20.1542 2.00000 41 -14.6432 2.00000 42 -14.4819 2.00000 43 -14.2684 2.00000 44 -14.2537 2.00000 45 -13.7553 2.00000 46 -13.4292 2.00000 47 -13.3411 2.00000 48 -13.3183 2.00000 49 -13.0649 2.00000 50 -12.9535 2.00000 51 -12.8383 2.00000 52 -12.8287 2.00000 53 -12.5779 2.00000 54 -12.5722 2.00000 55 -11.6828 2.00000 56 -11.5852 2.00000 57 -11.5335 2.00000 58 -11.5214 2.00000 59 -11.4278 2.00000 60 -11.3153 2.00000 61 -11.1731 2.00000 62 -11.1572 2.00000 63 -10.9645 2.00000 64 -10.9479 2.00000 65 -10.8504 2.00000 66 -10.7757 2.00000 67 -10.6988 2.00000 68 -10.6619 2.00000 69 -10.6424 2.00000 70 -10.5394 2.00000 71 -10.1572 2.00000 72 -10.1187 2.00000 73 -9.9759 2.00000 74 -9.9279 2.00000 75 -9.9009 2.00000 76 -9.8521 2.00000 77 -9.7670 2.00000 78 -9.7105 2.00000 79 -9.7094 2.00000 80 -9.5926 2.00000 81 -9.5591 2.00000 82 -9.4802 2.00000 83 -9.4397 2.00000 84 -9.3608 2.00000 85 -9.0891 2.00000 86 -9.0711 2.00000 87 -8.6723 2.00000 88 -8.5738 2.00000 89 -8.5338 2.00000 90 -8.5031 2.00000 91 -8.3976 2.00000 92 -8.3666 2.00000 93 -8.1990 2.00000 94 -8.1732 2.00000 95 -8.1657 2.00000 96 -8.0781 2.00000 97 -8.0608 2.00000 98 -8.0200 2.00000 99 -7.9858 2.00000 100 -7.9029 2.00000 101 -7.8551 2.00000 102 -7.8460 2.00000 103 -7.7328 2.00000 104 -7.7249 2.00000 105 -7.6721 2.00000 106 -7.6295 2.00000 107 -7.5822 2.00000 108 -7.5682 2.00000 109 -7.5525 2.00000 110 -7.5048 2.00000 111 -7.4598 2.00000 112 -7.4211 2.00000 113 -7.3971 2.00000 114 -7.3812 2.00000 115 -7.1323 2.00000 116 -7.0417 2.00000 117 -6.9163 2.00000 118 -6.7818 2.00000 119 -6.7065 2.00000 120 -6.6941 2.00000 121 -6.6670 2.00000 122 -6.6367 2.00000 123 -6.4455 2.00000 124 -6.3087 2.00000 125 -6.2214 2.00000 126 -6.1863 2.00000 127 -6.1319 2.00000 128 -6.0915 2.00000 129 -5.9305 2.00000 130 -5.9048 2.00000 131 -5.8695 2.00000 132 -5.8579 2.00000 133 -5.5937 2.00000 134 -5.4609 2.00000 135 -5.2676 2.00000 136 -5.2598 2.00000 137 -4.9619 2.00000 138 -4.9245 2.00000 139 -4.8399 2.00000 140 -4.7444 2.00000 141 -4.5067 2.00000 142 -4.4825 2.00000 143 -4.3984 2.00000 144 -4.3617 2.00000 145 -4.2756 2.00000 146 -4.2630 2.00000 147 -3.9759 2.00000 148 -3.9517 2.00000 149 -3.8592 2.00000 150 -3.8254 2.00000 151 -3.8018 2.00000 152 -3.7706 2.00000 153 -3.4154 2.00000 154 -3.3899 2.00000 155 -2.5239 2.00000 156 -2.4614 2.00000 157 -2.2531 2.00000 158 -2.2074 2.00000 159 -1.9902 1.89673 160 -1.9846 1.85845 161 -1.2815 0.00000 162 -1.2794 0.00000 163 -0.2355 0.00000 164 -0.1005 0.00000 165 0.7699 0.00000 166 0.8735 0.00000 167 1.1895 0.00000 168 1.5163 0.00000 169 1.6726 0.00000 170 1.7293 0.00000 171 1.9189 0.00000 172 1.9729 0.00000 173 2.4495 0.00000 174 2.5343 0.00000 175 2.5800 0.00000 176 2.6333 0.00000 177 2.7390 0.00000 178 2.7846 0.00000 179 2.9037 0.00000 180 3.0117 0.00000 181 3.1648 0.00000 182 3.2485 0.00000 183 3.3022 0.00000 184 3.3574 0.00000 185 3.3617 0.00000 186 3.3722 0.00000 187 3.5747 0.00000 188 3.5945 0.00000 189 3.6447 0.00000 190 3.7829 0.00000 191 3.8810 0.00000 192 3.8882 0.00000 193 3.9809 0.00000 194 4.0972 0.00000 195 4.1720 0.00000 196 4.2091 0.00000 197 4.3065 0.00000 198 4.3597 0.00000 199 4.4894 0.00000 200 4.5655 0.00000 201 4.6905 0.00000 202 4.7138 0.00000 203 4.8086 0.00000 204 4.8254 0.00000 205 4.9283 0.00000 206 5.0262 0.00000 207 5.0303 0.00000 208 5.1001 0.00000 209 5.1405 0.00000 210 5.1612 0.00000 211 5.2764 0.00000 212 5.3534 0.00000 213 5.4828 0.00000 214 5.4966 0.00000 215 5.5451 0.00000 216 5.5846 0.00000 217 5.6011 0.00000 218 5.6454 0.00000 219 5.6730 0.00000 220 5.7516 0.00000 221 5.7987 0.00000 222 5.8799 0.00000 223 5.9081 0.00000 224 5.9941 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.951 0.002 0.010 -0.006 0.005 0.022 -0.012 0.000 0.002 6.917 0.001 -0.000 10.349 0.001 -0.001 0.002 0.010 0.001 6.918 0.001 0.001 10.351 0.002 -0.001 -0.006 -0.000 0.001 6.917 -0.001 0.002 10.349 0.001 0.005 10.349 0.001 -0.001 14.566 0.002 -0.001 0.006 0.022 0.001 10.351 0.002 0.002 14.568 0.003 -0.003 -0.012 -0.001 0.002 10.349 -0.001 0.003 14.564 -0.000 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.007 0.002 0.000 0.001 0.002 -0.001 0.008 0.001 -0.001 0.009 0.001 0.001 0.003 0.000 -0.005 0.008 0.000 -0.005 0.009 -0.000 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.009 -0.035 0.017 0.001 0.004 -0.003 0.007 0.005 -0.010 -0.012 0.015 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.097 0.001 0.004 -0.010 -0.000 -0.001 0.002 0.002 0.003 -0.001 -0.007 -0.035 0.001 0.001 0.098 -0.007 -0.000 -0.011 0.001 -0.002 0.001 0.000 0.016 -0.010 0.017 -0.001 0.004 -0.007 0.114 -0.001 0.001 -0.012 -0.010 -0.000 0.009 -0.017 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.007 -0.001 0.002 -0.002 -0.010 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.002 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.003 0.004 0.012 -0.010 0.000 0.003 0.000 0.009 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.012 0.001 -0.001 0.016 -0.017 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.015 -0.001 -0.007 -0.010 -0.001 0.001 0.001 0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289678 Edisp (eV): -5.16038 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78144.81897 78135.67694-84682.73500 -159.59498 594.81970 -1.77246 Hartree 82900.23088 83128.94203-77160.72700 -69.23976 290.27121 31.87549 E(xc) -1469.64505 -1470.95808 -1472.47912 -0.65192 1.57859 -0.28595 Local ************************157520.36886 209.67425 -811.40195 -43.62865 n-local -843.70459 -839.36823 -851.99776 -0.75705 2.97940 0.97637 augment 204.79715 213.70593 217.42071 1.15328 -4.91689 0.94858 Kinetic 6035.78234 6151.45031 6221.71180 18.52229 -73.43076 13.16103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65641 -6.65206 -5.67351 0.06850 0.07446 -0.04359 ------------------------------------------------------------------------------------- Total 2.18904 -0.92195 -1.37237 -0.82538 -0.02624 1.23083 in kB 1.88959 -0.79583 -1.18463 -0.71247 -0.02265 1.06245 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.348E+01 -.448E+01 0.147E+03 -.284E+01 0.418E+01 -.149E+03 -.598E+00 0.308E+00 0.117E+01 -.110E-03 0.623E-04 0.494E-02 0.348E+01 -.448E+01 0.147E+03 -.284E+01 0.418E+01 -.149E+03 -.598E+00 0.308E+00 0.117E+01 -.107E-03 0.179E-04 0.493E-02 0.628E+01 -.294E+01 -.280E+03 -.641E+01 0.250E+01 0.279E+03 0.118E+00 0.524E+00 0.136E+01 0.120E-03 0.126E-03 0.198E-02 0.628E+01 -.294E+01 -.280E+03 -.641E+01 0.250E+01 0.279E+03 0.118E+00 0.524E+00 0.136E+01 0.120E-03 0.126E-03 0.198E-02 -.837E+00 -.132E+02 -.284E+03 0.965E+00 0.154E+02 0.279E+03 -.329E-01 -.221E+01 0.483E+01 -.813E-03 -.966E-03 0.156E-01 0.417E+01 0.940E+01 0.990E+03 -.566E+01 -.113E+02 -.996E+03 0.150E+01 0.193E+01 0.592E+01 0.530E-03 0.422E-02 0.101E-01 -.837E+00 -.132E+02 -.284E+03 0.965E+00 0.154E+02 0.279E+03 -.329E-01 -.221E+01 0.483E+01 -.809E-03 -.972E-03 0.156E-01 0.417E+01 0.940E+01 0.990E+03 -.566E+01 -.113E+02 -.996E+03 0.150E+01 0.193E+01 0.592E+01 0.560E-03 0.370E-02 0.912E-02 -.192E+03 0.108E+03 -.224E+03 0.228E+03 -.129E+03 0.218E+03 -.361E+02 0.210E+02 0.595E+01 -.119E-02 0.145E-02 0.149E-01 0.211E+03 -.168E+03 0.108E+04 -.243E+03 0.198E+03 -.109E+04 0.316E+02 -.304E+02 0.123E+02 -.343E-02 0.259E-02 0.179E-02 -.192E+03 0.108E+03 -.224E+03 0.228E+03 -.129E+03 0.218E+03 -.361E+02 0.210E+02 0.595E+01 -.120E-02 0.146E-02 0.150E-01 0.211E+03 -.168E+03 0.108E+04 -.243E+03 0.198E+03 -.109E+04 0.316E+02 -.304E+02 0.123E+02 -.254E-02 0.188E-02 0.198E-02 -.226E+02 -.883E+02 -.837E+03 0.246E+02 0.100E+03 0.871E+03 -.201E+01 -.118E+02 -.343E+02 0.515E-04 -.144E-02 0.154E-01 0.628E+01 0.215E+03 0.127E+04 -.764E+01 -.253E+03 -.131E+04 0.135E+01 0.377E+02 0.381E+02 -.426E-03 -.707E-02 -.414E-02 -.226E+02 -.883E+02 -.837E+03 0.246E+02 0.100E+03 0.871E+03 -.201E+01 -.118E+02 -.343E+02 0.527E-04 -.144E-02 0.154E-01 0.628E+01 0.215E+03 0.127E+04 -.764E+01 -.253E+03 -.131E+04 0.135E+01 0.377E+02 0.381E+02 -.652E-03 -.810E-02 -.545E-02 -.598E+01 -.199E+03 0.758E+02 0.730E+01 0.237E+03 -.109E+03 -.135E+01 -.380E+02 0.328E+02 0.611E-03 0.304E-02 0.219E-01 0.556E+02 0.119E+03 0.505E+03 -.617E+02 -.134E+03 -.475E+03 0.601E+01 0.147E+02 -.300E+02 -.122E-02 -.318E-02 0.169E-01 -.598E+01 -.199E+03 0.758E+02 0.730E+01 0.237E+03 -.109E+03 -.135E+01 -.380E+02 0.328E+02 0.611E-03 0.302E-02 0.219E-01 0.556E+02 0.119E+03 0.505E+03 -.617E+02 -.134E+03 -.475E+03 0.601E+01 0.147E+02 -.300E+02 -.140E-02 -.354E-02 0.174E-01 0.177E+03 0.128E+03 -.196E+03 -.209E+03 -.153E+03 0.187E+03 0.321E+02 0.257E+02 0.974E+01 -.129E-02 0.353E-02 0.146E-01 -.254E+03 -.885E+02 0.103E+04 0.291E+03 0.106E+03 -.104E+04 -.368E+02 -.176E+02 0.662E+01 0.311E-02 -.325E-04 0.460E-02 0.177E+03 0.128E+03 -.196E+03 -.209E+03 -.153E+03 0.187E+03 0.321E+02 0.257E+02 0.974E+01 -.130E-02 0.350E-02 0.146E-01 -.254E+03 -.885E+02 0.103E+04 0.291E+03 0.106E+03 -.104E+04 -.368E+02 -.176E+02 0.662E+01 0.441E-02 0.545E-03 0.460E-02 -.245E+02 -.247E+02 0.235E+03 0.124E+02 0.266E+02 -.273E+03 0.121E+02 -.194E+01 0.382E+02 0.103E-02 0.262E-02 0.171E-01 0.301E+02 0.373E+02 0.562E+03 -.251E+02 -.465E+02 -.534E+03 -.513E+01 0.926E+01 -.281E+02 -.337E-03 -.545E-02 0.142E-01 -.245E+02 -.247E+02 0.235E+03 0.124E+02 0.266E+02 -.273E+03 0.121E+02 -.194E+01 0.382E+02 0.100E-02 0.262E-02 0.171E-01 0.301E+02 0.373E+02 0.562E+03 -.251E+02 -.465E+02 -.534E+03 -.513E+01 0.926E+01 -.281E+02 -.216E-03 -.570E-02 0.142E-01 -.278E+02 0.449E+02 0.760E+02 0.649E+02 -.655E+02 -.732E+02 -.371E+02 0.206E+02 -.287E+01 0.354E-03 0.352E-02 0.181E-01 0.480E+02 -.613E+02 0.784E+03 -.749E+02 0.718E+02 -.776E+03 0.269E+02 -.103E+02 -.818E+01 -.756E-03 0.320E-02 0.830E-02 -.278E+02 0.449E+02 0.760E+02 0.649E+02 -.655E+02 -.732E+02 -.371E+02 0.206E+02 -.287E+01 0.341E-03 0.355E-02 0.182E-01 0.480E+02 -.613E+02 0.784E+03 -.749E+02 0.718E+02 -.776E+03 0.269E+02 -.103E+02 -.818E+01 -.616E-03 0.337E-02 0.834E-02 0.437E+02 -.169E+02 0.206E+03 -.659E+02 0.328E+02 -.180E+03 0.222E+02 -.159E+02 -.258E+02 -.375E-03 -.305E-03 0.164E-01 -.478E+02 -.613E+01 0.499E+03 0.333E+02 -.108E+02 -.474E+03 0.145E+02 0.170E+02 -.247E+02 0.539E-03 -.675E-03 0.153E-01 0.437E+02 -.169E+02 0.206E+03 -.659E+02 0.328E+02 -.180E+03 0.222E+02 -.159E+02 -.258E+02 -.429E-03 -.451E-03 0.161E-01 -.478E+02 -.613E+01 0.499E+03 0.333E+02 -.108E+02 -.474E+03 0.145E+02 0.170E+02 -.247E+02 0.662E-03 -.611E-03 0.153E-01 0.258E+01 -.817E+01 -.754E+03 -.184E+02 0.111E+02 0.781E+03 0.160E+02 -.287E+01 -.274E+02 0.177E-02 0.252E-02 0.673E-02 -.865E+01 0.365E+01 -.108E+04 -.248E+01 0.270E+02 0.110E+04 0.111E+02 -.308E+02 -.193E+02 0.549E-02 -.335E-02 -.461E-02 0.258E+01 -.817E+01 -.754E+03 -.184E+02 0.111E+02 0.781E+03 0.160E+02 -.287E+01 -.274E+02 0.176E-02 0.253E-02 0.673E-02 -.865E+01 0.365E+01 -.108E+04 -.248E+01 0.270E+02 0.110E+04 0.111E+02 -.308E+02 -.193E+02 0.549E-02 -.335E-02 -.460E-02 0.127E+02 -.490E+01 -.772E+03 0.306E+01 0.695E+01 0.800E+03 -.159E+02 -.206E+01 -.279E+02 -.142E-02 0.101E-02 0.160E-01 -.261E+02 0.605E+01 -.104E+04 0.607E+02 0.555E+01 0.104E+04 -.346E+02 -.117E+02 -.114E+01 -.127E-02 0.304E-02 0.787E-02 0.127E+02 -.490E+01 -.772E+03 0.306E+01 0.695E+01 0.800E+03 -.159E+02 -.206E+01 -.279E+02 -.142E-02 0.100E-02 0.160E-01 -.261E+02 0.605E+01 -.104E+04 0.607E+02 0.555E+01 0.104E+04 -.346E+02 -.117E+02 -.114E+01 -.127E-02 0.305E-02 0.787E-02 0.142E+02 -.540E+02 -.108E+04 -.129E+02 0.733E+02 0.104E+04 -.135E+01 -.194E+02 0.378E+02 0.278E-02 -.359E-04 0.558E-02 0.885E+01 0.877E+01 -.454E+03 -.846E+01 -.413E+01 0.483E+03 -.436E+00 -.467E+01 -.295E+02 0.131E-02 -.286E-02 0.104E-01 0.142E+02 -.540E+02 -.108E+04 -.129E+02 0.733E+02 0.104E+04 -.135E+01 -.194E+02 0.378E+02 0.278E-02 -.375E-04 0.559E-02 0.885E+01 0.877E+01 -.454E+03 -.846E+01 -.413E+01 0.483E+03 -.436E+00 -.467E+01 -.295E+02 0.131E-02 -.287E-02 0.104E-01 0.787E+01 -.440E+02 -.322E+02 -.985E+01 0.493E+02 0.382E+02 0.200E+01 -.528E+01 -.603E+01 0.354E-04 0.172E-03 0.321E-02 0.227E+01 0.208E+02 0.171E+03 -.264E+00 -.242E+02 -.177E+03 -.200E+01 0.338E+01 0.523E+01 -.485E-03 0.208E-03 0.203E-02 0.787E+01 -.440E+02 -.322E+02 -.985E+01 0.493E+02 0.382E+02 0.200E+01 -.528E+01 -.603E+01 0.340E-04 0.168E-03 0.321E-02 0.227E+01 0.208E+02 0.171E+03 -.264E+00 -.242E+02 -.177E+03 -.200E+01 0.338E+01 0.523E+01 -.457E-03 0.180E-03 0.206E-02 -.527E+02 0.343E+02 0.505E+01 0.587E+02 -.393E+02 -.217E+01 -.600E+01 0.496E+01 -.283E+01 0.229E-03 -.156E-03 0.308E-02 0.343E+02 -.204E+02 0.124E+03 -.387E+02 0.251E+02 -.126E+03 0.451E+01 -.479E+01 0.185E+01 -.940E-04 -.262E-03 0.216E-02 -.527E+02 0.343E+02 0.505E+01 0.587E+02 -.393E+02 -.217E+01 -.600E+01 0.496E+01 -.283E+01 0.220E-03 -.159E-03 0.309E-02 0.343E+02 -.204E+02 0.124E+03 -.387E+02 0.251E+02 -.126E+03 0.451E+01 -.479E+01 0.185E+01 -.577E-04 -.341E-03 0.218E-02 0.655E+02 0.292E+02 0.508E+02 -.727E+02 -.325E+02 -.536E+02 0.719E+01 0.322E+01 0.281E+01 0.144E-03 0.215E-03 0.298E-02 -.386E+02 -.243E+02 0.119E+03 0.450E+02 0.279E+02 -.119E+03 -.644E+01 -.371E+01 -.550E+00 -.484E-03 -.215E-03 0.174E-02 0.655E+02 0.292E+02 0.508E+02 -.727E+02 -.325E+02 -.536E+02 0.719E+01 0.322E+01 0.281E+01 0.139E-03 0.227E-03 0.298E-02 -.386E+02 -.243E+02 0.119E+03 0.450E+02 0.279E+02 -.119E+03 -.644E+01 -.371E+01 -.550E+00 -.442E-03 -.162E-03 0.173E-02 0.197E+02 -.577E+02 -.139E+02 -.214E+02 0.653E+02 0.169E+02 0.162E+01 -.756E+01 -.297E+01 -.121E-04 -.930E-04 0.295E-02 -.130E+02 0.264E+02 0.192E+03 0.140E+02 -.323E+02 -.197E+03 -.902E+00 0.590E+01 0.451E+01 0.443E-04 0.766E-03 0.108E-02 0.197E+02 -.577E+02 -.139E+02 -.214E+02 0.653E+02 0.169E+02 0.162E+01 -.756E+01 -.297E+01 -.147E-04 -.917E-04 0.295E-02 -.130E+02 0.264E+02 0.192E+03 0.140E+02 -.323E+02 -.197E+03 -.902E+00 0.590E+01 0.451E+01 0.101E-03 0.822E-03 0.111E-02 -.689E+02 -.329E+01 0.556E+02 0.765E+02 0.276E+01 -.569E+02 -.776E+01 0.457E+00 0.126E+01 0.109E-04 -.420E-04 0.286E-02 -.443E+00 -.473E+01 0.160E+03 -.254E+01 0.534E+01 -.165E+03 0.303E+01 -.652E+00 0.496E+01 0.556E-03 -.758E-04 0.212E-02 -.689E+02 -.329E+01 0.556E+02 0.765E+02 0.276E+01 -.569E+02 -.776E+01 0.457E+00 0.126E+01 0.785E-05 -.590E-04 0.282E-02 -.444E+00 -.473E+01 0.160E+03 -.254E+01 0.534E+01 -.165E+03 0.303E+01 -.652E+00 0.496E+01 0.592E-03 -.512E-04 0.210E-02 0.271E+02 0.359E+02 0.849E+02 -.293E+02 -.405E+02 -.889E+02 0.222E+01 0.458E+01 0.410E+01 0.976E-04 0.230E-03 0.303E-02 -.597E+02 -.410E+02 0.103E+03 0.663E+02 0.453E+02 -.104E+03 -.664E+01 -.442E+01 0.948E+00 0.265E-04 0.535E-04 0.216E-02 0.271E+02 0.359E+02 0.849E+02 -.293E+02 -.405E+02 -.889E+02 0.222E+01 0.458E+01 0.410E+01 0.900E-04 0.196E-03 0.294E-02 -.597E+02 -.410E+02 0.103E+03 0.663E+02 0.453E+02 -.104E+03 -.664E+01 -.442E+01 0.948E+00 -.641E-05 0.394E-04 0.217E-02 0.313E+01 -.160E+02 -.434E+02 -.431E+01 0.200E+02 0.379E+02 0.113E+01 -.388E+01 0.550E+01 0.958E-04 -.261E-03 0.250E-02 0.198E+02 0.796E+02 -.186E+03 -.217E+02 -.877E+02 0.187E+03 0.192E+01 0.805E+01 -.910E+00 0.439E-03 0.138E-03 -.168E-03 0.313E+01 -.160E+02 -.434E+02 -.431E+01 0.200E+02 0.379E+02 0.113E+01 -.388E+01 0.550E+01 0.956E-04 -.260E-03 0.250E-02 0.198E+02 0.796E+02 -.186E+03 -.217E+02 -.877E+02 0.187E+03 0.192E+01 0.805E+01 -.910E+00 0.439E-03 0.138E-03 -.168E-03 -.468E+02 0.166E+02 -.101E+03 0.524E+02 -.207E+02 0.992E+02 -.565E+01 0.415E+01 0.150E+01 -.141E-03 0.210E-03 0.174E-02 -.477E+02 0.472E+01 -.130E+03 0.535E+02 -.439E+01 0.125E+03 -.567E+01 -.287E+00 0.460E+01 -.451E-03 -.285E-03 0.103E-02 -.468E+02 0.166E+02 -.101E+03 0.524E+02 -.207E+02 0.992E+02 -.565E+01 0.415E+01 0.150E+01 -.142E-03 0.211E-03 0.174E-02 -.477E+02 0.472E+01 -.130E+03 0.535E+02 -.439E+01 0.125E+03 -.567E+01 -.287E+00 0.460E+01 -.451E-03 -.285E-03 0.103E-02 0.495E+02 0.179E+02 -.105E+03 -.558E+02 -.219E+02 0.103E+03 0.628E+01 0.393E+01 0.153E+01 -.173E-03 0.697E-04 0.202E-02 0.671E+02 -.185E+02 -.225E+03 -.741E+02 0.202E+02 0.230E+03 0.686E+01 -.171E+01 -.448E+01 0.672E-04 0.151E-03 0.393E-04 0.495E+02 0.179E+02 -.105E+03 -.558E+02 -.219E+02 0.103E+03 0.628E+01 0.393E+01 0.153E+01 -.173E-03 0.697E-04 0.202E-02 0.671E+02 -.185E+02 -.225E+03 -.741E+02 0.202E+02 0.230E+03 0.686E+01 -.171E+01 -.448E+01 0.666E-04 0.152E-03 0.393E-04 -.188E+01 -.220E+02 -.511E+02 0.298E+01 0.265E+02 0.457E+02 -.115E+01 -.444E+01 0.534E+01 -.286E-04 0.402E-03 0.221E-02 0.531E+01 0.449E+02 -.125E+03 -.694E+01 -.505E+02 0.121E+03 0.162E+01 0.559E+01 0.409E+01 -.212E-03 -.519E-03 0.518E-03 -.188E+01 -.220E+02 -.511E+02 0.298E+01 0.265E+02 0.457E+02 -.115E+01 -.444E+01 0.534E+01 -.290E-04 0.401E-03 0.221E-02 0.531E+01 0.449E+02 -.125E+03 -.694E+01 -.505E+02 0.121E+03 0.162E+01 0.559E+01 0.409E+01 -.212E-03 -.519E-03 0.517E-03 0.689E+02 -.221E+01 -.233E+03 -.755E+02 0.217E+01 0.238E+03 0.657E+01 0.588E-01 -.504E+01 0.553E-03 -.114E-03 -.632E-03 0.400E+02 0.106E+01 -.335E+01 -.465E+02 -.141E+01 -.163E+01 0.649E+01 0.291E+00 0.488E+01 0.456E-03 -.300E-04 0.278E-02 0.689E+02 -.221E+01 -.233E+03 -.755E+02 0.217E+01 0.238E+03 0.657E+01 0.588E-01 -.504E+01 0.553E-03 -.114E-03 -.631E-03 0.400E+02 0.106E+01 -.335E+01 -.465E+02 -.141E+01 -.163E+01 0.649E+01 0.291E+00 0.488E+01 0.457E-03 -.291E-04 0.279E-02 -.650E+02 0.251E+02 -.228E+03 0.716E+02 -.282E+02 0.232E+03 -.657E+01 0.314E+01 -.398E+01 -.582E-03 0.319E-03 -.629E-03 -.312E+02 0.158E+02 -.159E+02 0.374E+02 -.178E+02 0.119E+02 -.623E+01 0.206E+01 0.389E+01 -.238E-03 -.201E-04 0.270E-02 -.650E+02 0.251E+02 -.228E+03 0.716E+02 -.282E+02 0.232E+03 -.657E+01 0.314E+01 -.398E+01 -.583E-03 0.319E-03 -.629E-03 -.312E+02 0.158E+02 -.159E+02 0.374E+02 -.178E+02 0.119E+02 -.623E+01 0.206E+01 0.389E+01 -.238E-03 -.214E-04 0.270E-02 ----------------------------------------------------------------------------------------------- -.179E+01 0.758E+02 0.678E+02 -.504E-12 -.249E-12 0.264E-11 0.178E+01 -.758E+02 -.684E+02 0.120E-01 0.105E-01 0.585E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09598 -0.10652 15.11538 0.068256 0.008043 -0.075201 3.50925 4.84377 15.11538 0.068256 0.008043 -0.075201 6.78756 9.12179 21.20089 -0.018304 0.057543 -0.093056 3.18233 4.17149 21.20089 -0.018304 0.057543 -0.093056 3.14760 8.06154 18.85415 0.114110 -0.027281 -0.048673 3.86995 1.70745 12.54204 0.006183 0.024550 -0.084945 6.75284 3.11124 18.85415 0.114110 -0.027281 -0.048673 0.26472 6.65775 12.54204 0.006183 0.024550 -0.084945 0.79292 2.29854 18.76536 0.025797 -0.014116 -0.070224 6.42669 7.69102 12.39635 0.040123 -0.030249 -0.048766 4.39815 7.24883 18.76536 0.025797 -0.014116 -0.070224 2.82146 2.74072 12.39635 0.040123 -0.030249 -0.048766 3.07890 8.63758 20.28193 0.055145 0.039152 0.000513 3.82985 0.67317 11.53473 -0.010573 0.006591 0.028002 6.68414 3.68729 20.28193 0.055145 0.039152 0.000513 0.22462 5.62347 11.53473 -0.010573 0.006591 0.028002 3.15008 9.15385 17.90693 -0.039272 0.126021 -0.099140 3.66198 1.05550 13.95119 -0.065045 -0.064842 0.027128 6.75532 4.20355 17.90693 -0.039272 0.126021 -0.099140 0.05675 6.00580 13.95119 -0.065045 -0.064842 0.027128 1.98352 7.13673 18.69711 -0.060952 0.030895 0.017225 5.22240 2.37885 12.61999 0.012789 -0.024198 0.061256 5.58875 2.18644 18.69711 -0.060952 0.030895 0.017225 1.61717 7.32915 12.61999 0.012789 -0.024198 0.061256 1.37078 0.77252 16.35639 0.031045 0.034952 0.029816 5.37621 8.97826 14.34955 -0.096747 0.058462 0.040530 4.97602 5.72282 16.35639 0.031045 0.034952 0.029816 1.77097 4.02797 14.34955 -0.096747 0.058462 0.040530 2.25801 4.89287 16.91880 0.008583 -0.018007 0.037239 4.84654 4.80326 13.63337 0.034376 0.103320 0.043968 5.86324 -0.05743 16.91880 0.008583 -0.018007 0.037239 1.24130 9.75356 13.63337 0.034376 0.103320 0.043968 0.56904 7.85894 15.74559 0.061394 -0.009367 0.024683 6.65196 1.94431 14.71546 -0.000110 0.098694 -0.103071 4.17428 2.90865 15.74559 0.061394 -0.009367 0.024683 3.04673 6.89460 14.71546 -0.000110 0.098694 -0.103071 1.13253 0.52964 20.62330 0.083442 0.035421 -0.033684 1.19346 8.07434 22.05374 -0.011838 -0.108645 0.157923 4.73776 5.47993 20.62330 0.083442 0.035421 -0.033684 4.79869 3.12405 22.05374 -0.011838 -0.108645 0.157923 1.63634 5.35316 20.59707 -0.130823 -0.004175 0.085356 1.95514 2.68622 22.04371 0.003264 -0.102279 0.003083 5.24157 0.40286 20.59707 -0.130823 -0.004175 0.085356 5.56037 7.63651 22.04371 0.003264 -0.102279 0.003083 3.16308 5.26115 23.06501 0.050133 -0.028129 0.010350 3.26272 3.09643 19.52964 -0.043120 -0.023481 -0.045541 6.76832 0.31086 23.06501 0.050133 -0.028129 0.010350 6.86796 8.04672 19.52964 -0.043120 -0.023481 -0.045541 1.14398 1.38226 17.08371 -0.010005 0.003700 -0.004442 5.69251 8.45979 13.52847 0.008927 -0.024436 -0.135566 4.74922 6.33256 17.08371 -0.010005 0.003700 -0.004442 2.08727 3.50950 13.52847 0.008927 -0.024436 -0.135566 2.07409 0.19551 16.71202 -0.005526 -0.029847 0.028789 4.71485 9.69235 14.06154 0.048659 -0.099233 0.032639 5.67933 5.14580 16.71202 -0.005526 -0.029847 0.028789 1.10961 4.74206 14.06154 0.048659 -0.099233 0.032639 1.40684 4.53894 16.59793 0.013867 -0.032922 -0.042498 5.71551 5.28759 13.70294 -0.059899 -0.091381 0.018047 5.01208 9.48924 16.59793 0.013867 -0.032922 -0.042498 2.11028 0.33730 13.70294 -0.059899 -0.091381 0.018047 2.04679 5.78233 17.26312 -0.044039 0.088714 0.016427 4.98326 4.01007 13.04349 0.022908 0.055271 0.070040 5.65202 0.83203 17.26312 -0.044039 0.088714 0.016427 1.37803 8.96036 13.04349 0.022908 0.055271 0.070040 1.54228 7.80093 15.58220 -0.108124 -0.050849 -0.047780 6.11402 2.07339 13.83130 0.034765 -0.052136 0.093604 5.14751 2.85064 15.58220 -0.108124 -0.050849 -0.047780 2.50879 7.02369 13.83130 0.034765 -0.052136 0.093604 0.24362 7.14361 15.08854 -0.021127 0.022246 0.069718 0.25326 2.48783 14.58930 -0.037719 -0.061416 0.005474 3.84885 2.19331 15.08854 -0.021127 0.022246 0.069718 3.85850 7.43813 14.58930 -0.037719 -0.061416 0.005474 0.97142 1.10293 19.80273 -0.068355 0.105946 -0.055708 0.97731 7.12874 22.15182 0.014319 -0.067669 -0.108110 4.57666 6.05322 19.80273 -0.068355 0.105946 -0.055708 4.58254 2.17845 22.15182 0.014319 -0.067669 -0.108110 1.92172 9.84710 20.40244 -0.025320 0.080109 -0.039753 1.96624 8.09846 21.41518 0.099662 0.031880 -0.016719 5.52695 4.89680 20.40244 -0.025320 0.080109 -0.039753 5.57148 3.14817 21.41518 0.099662 0.031880 -0.016719 0.81192 4.83949 20.37876 0.036609 -0.071695 0.116833 1.15289 2.87901 22.55734 -0.051280 0.005325 -0.020902 4.41716 -0.11080 20.37876 0.036609 -0.071695 0.116833 4.75812 7.82931 22.55734 -0.051280 0.005325 -0.020902 1.79312 5.98494 19.82738 -0.040461 0.005308 0.032040 1.70404 1.89550 21.46922 0.014130 0.078192 0.154758 5.39835 1.03464 19.82738 -0.040461 0.005308 0.032040 5.30927 6.84579 21.46922 0.014130 0.078192 0.154758 2.40097 5.23743 23.67373 0.031102 0.004967 0.015644 2.48389 3.05905 18.93193 -0.040690 -0.035871 -0.078627 6.00621 0.28713 23.67373 0.031102 0.004967 0.015644 6.08912 8.00935 18.93193 -0.040690 -0.035871 -0.078627 0.31348 -0.06461 23.55770 0.027908 -0.018391 0.095686 0.46625 7.78040 19.02003 0.041831 -0.014689 -0.064367 3.91871 4.88568 23.55770 0.027908 -0.018391 0.095686 4.07148 2.83010 19.02003 0.041831 -0.014689 -0.064367 ----------------------------------------------------------------------------------- total drift: 0.001278 -0.001596 0.004657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1661545147 eV energy without entropy= -504.1450065289 energy(sigma->0) = -504.15558052 d Force = 0.2932577E-01[ 0.185E-01, 0.402E-01] d Energy = 0.2937927E-01-0.535E-04 d Force = 0.2103262E+02[ 0.211E+02, 0.209E+02] d Ewald = 0.2103268E+02-0.548E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029379 1 .order -0.029326 -0.040196 -0.018455 (g-gl).g = 0.898E-01 g.g = 0.889E-01 gl.gl = 0.987E-01 g(Force) = 0.889E-01 g(Stress)= 0.000E+00 ortho =-0.351E-03 gamma = 0.90927 trial = 0.45384 opt step = 0.83908 (harmonic = 0.83908) maximal distance =0.01779283 next E = -504.173934 (d E = -0.03716) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5215655E-02 (-0.8335755E+00) number of electron 319.9999984 magnetization augmentation part 24.2792762 magnetization free energy = -0.499000560905E+03 energy without entropy= -0.498979239567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1548068E-01 (-0.1801846E-01) number of electron 319.9999984 magnetization augmentation part 24.2867106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 0.9568 free energy = -0.499016041581E+03 energy without entropy= -0.498995162201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5118702E-03 (-0.4945942E-03) number of electron 319.9999984 magnetization augmentation part 24.2726455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 1.0272 0.7769 free energy = -0.499015529711E+03 energy without entropy= -0.498993965930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5634125E-03 (-0.3741645E-03) number of electron 319.9999984 magnetization augmentation part 24.3023943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.9528 0.9566 0.2460 free energy = -0.499016093123E+03 energy without entropy= -0.498997703231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9129459E-03 (-0.9058718E-03) number of electron 319.9999984 magnetization augmentation part 24.2781392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 2.0708 0.9435 0.3558 0.1870 free energy = -0.499015180177E+03 energy without entropy= -0.498994023374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8217624E-04 (-0.1126665E-02) number of electron 319.9999984 magnetization augmentation part 24.2778593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 2.1655 0.9339 0.9339 0.2289 0.1245 free energy = -0.499015098001E+03 energy without entropy= -0.498993798387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4512932E-03 (-0.1482515E-03) number of electron 319.9999984 magnetization augmentation part 24.2835638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 2.2443 1.0614 1.0614 0.7985 0.2275 0.1245 free energy = -0.499014646708E+03 energy without entropy= -0.498993414850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5965343E-05 (-0.7208589E-05) number of electron 319.9999984 magnetization augmentation part 24.2835638 magnetization free energy = -0.499014652673E+03 energy without entropy= -0.498993449313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5242 2 -41.5242 3 -44.4562 4 -44.4562 5 -99.8575 6 -96.0927 7 -99.8575 8 -96.0927 9 -79.5760 10 -75.8273 11 -79.5760 12 -75.8266 13 -79.8377 14 -75.4368 15 -79.8377 16 -75.4370 17 -79.1791 18 -76.2356 19 -79.1791 20 -76.2356 21 -79.6164 22 -76.0346 23 -79.6165 24 -76.0353 25 -78.4603 26 -77.0386 27 -78.4602 28 -77.0386 29 -78.7076 30 -76.5600 31 -78.7076 32 -76.5600 33 -77.3432 34 -77.4547 35 -77.3433 36 -77.4545 37 -80.5622 38 -80.8334 39 -80.5622 40 -80.8334 41 -80.3114 42 -80.8747 43 -80.3114 44 -80.8747 45 -81.7430 46 -79.8614 47 -81.7431 48 -79.8614 49 -42.3814 50 -39.7952 51 -42.3813 52 -39.7952 53 -42.2011 54 -39.9767 55 -42.2011 56 -39.9766 57 -42.4308 58 -39.8578 59 -42.4308 60 -39.8578 61 -42.5073 62 -39.7769 63 -42.5073 64 -39.7768 65 -41.1031 66 -39.7894 67 -41.1032 68 -39.7892 69 -40.1407 70 -41.1315 71 -40.1408 72 -41.1314 73 -43.4298 74 -44.7298 75 -43.4298 76 -44.7298 77 -43.7921 78 -43.8820 79 -43.7921 80 -43.8820 81 -43.6549 82 -44.9052 83 -43.6549 84 -44.9052 85 -43.3478 86 -43.7674 87 -43.3478 88 -43.7674 89 -45.5514 90 -43.2926 91 -45.5514 92 -43.2926 93 -45.4209 94 -43.1143 95 -45.4209 96 -43.1143 E-fermi : -1.9276 XC(G=0): -4.3537 alpha+bet : -3.1374 Fermi energy: -1.9275582189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3102 2.00000 2 -28.2939 2.00000 3 -26.4192 2.00000 4 -26.4105 2.00000 5 -25.6721 2.00000 6 -25.5930 2.00000 7 -25.5653 2.00000 8 -25.4473 2.00000 9 -25.1370 2.00000 10 -25.0607 2.00000 11 -24.9334 2.00000 12 -24.9206 2.00000 13 -24.5412 2.00000 14 -24.5373 2.00000 15 -24.5248 2.00000 16 -24.5230 2.00000 17 -24.1345 2.00000 18 -24.1247 2.00000 19 -24.1077 2.00000 20 -24.0742 2.00000 21 -23.9931 2.00000 22 -23.9178 2.00000 23 -23.4557 2.00000 24 -23.4342 2.00000 25 -23.1952 2.00000 26 -23.1835 2.00000 27 -22.1314 2.00000 28 -22.1100 2.00000 29 -21.8255 2.00000 30 -21.8173 2.00000 31 -21.5965 2.00000 32 -21.5028 2.00000 33 -21.2352 2.00000 34 -21.1410 2.00000 35 -20.4296 2.00000 36 -20.3825 2.00000 37 -20.3724 2.00000 38 -20.3421 2.00000 39 -20.2186 2.00000 40 -20.1318 2.00000 41 -14.6719 2.00000 42 -14.2875 2.00000 43 -14.2438 2.00000 44 -14.2244 2.00000 45 -13.7366 2.00000 46 -13.4765 2.00000 47 -13.3564 2.00000 48 -13.2404 2.00000 49 -13.1363 2.00000 50 -12.9396 2.00000 51 -12.9068 2.00000 52 -12.6723 2.00000 53 -12.5527 2.00000 54 -12.5298 2.00000 55 -11.8179 2.00000 56 -11.6627 2.00000 57 -11.6210 2.00000 58 -11.4396 2.00000 59 -11.4086 2.00000 60 -11.4022 2.00000 61 -11.2792 2.00000 62 -11.2472 2.00000 63 -11.1200 2.00000 64 -10.9870 2.00000 65 -10.8743 2.00000 66 -10.8461 2.00000 67 -10.6050 2.00000 68 -10.5774 2.00000 69 -10.5593 2.00000 70 -10.4305 2.00000 71 -10.1630 2.00000 72 -10.1455 2.00000 73 -10.0028 2.00000 74 -9.9476 2.00000 75 -9.9229 2.00000 76 -9.8856 2.00000 77 -9.8855 2.00000 78 -9.7808 2.00000 79 -9.6039 2.00000 80 -9.5912 2.00000 81 -9.5673 2.00000 82 -9.4816 2.00000 83 -9.4431 2.00000 84 -9.4049 2.00000 85 -9.1841 2.00000 86 -8.6941 2.00000 87 -8.6932 2.00000 88 -8.5850 2.00000 89 -8.5623 2.00000 90 -8.4621 2.00000 91 -8.4496 2.00000 92 -8.3215 2.00000 93 -8.2340 2.00000 94 -8.1917 2.00000 95 -8.1668 2.00000 96 -8.1650 2.00000 97 -8.1297 2.00000 98 -7.9918 2.00000 99 -7.9295 2.00000 100 -7.8658 2.00000 101 -7.8199 2.00000 102 -7.7865 2.00000 103 -7.7821 2.00000 104 -7.7013 2.00000 105 -7.6829 2.00000 106 -7.6569 2.00000 107 -7.6215 2.00000 108 -7.6145 2.00000 109 -7.5736 2.00000 110 -7.5186 2.00000 111 -7.4746 2.00000 112 -7.4181 2.00000 113 -7.3754 2.00000 114 -7.3115 2.00000 115 -7.0839 2.00000 116 -6.9429 2.00000 117 -6.8561 2.00000 118 -6.8298 2.00000 119 -6.7260 2.00000 120 -6.7078 2.00000 121 -6.6939 2.00000 122 -6.6389 2.00000 123 -6.5456 2.00000 124 -6.4287 2.00000 125 -6.3098 2.00000 126 -6.1125 2.00000 127 -6.0445 2.00000 128 -6.0044 2.00000 129 -5.9141 2.00000 130 -5.8916 2.00000 131 -5.8502 2.00000 132 -5.7925 2.00000 133 -5.5400 2.00000 134 -5.4781 2.00000 135 -5.2932 2.00000 136 -5.2730 2.00000 137 -4.9460 2.00000 138 -4.9004 2.00000 139 -4.8340 2.00000 140 -4.6601 2.00000 141 -4.5973 2.00000 142 -4.4394 2.00000 143 -4.4246 2.00000 144 -4.3988 2.00000 145 -4.2558 2.00000 146 -4.2323 2.00000 147 -3.9936 2.00000 148 -3.9511 2.00000 149 -3.8623 2.00000 150 -3.8568 2.00000 151 -3.7674 2.00000 152 -3.7570 2.00000 153 -3.4393 2.00000 154 -3.3982 2.00000 155 -2.5441 2.00000 156 -2.4580 2.00000 157 -2.2699 2.00000 158 -2.1919 2.00000 159 -1.9922 1.93261 160 -1.9633 1.68734 161 -1.9591 1.62776 162 -0.8605 0.00000 163 -0.0346 0.00000 164 0.0066 0.00000 165 0.6490 0.00000 166 0.9660 0.00000 167 1.2448 0.00000 168 1.4707 0.00000 169 1.5911 0.00000 170 1.7004 0.00000 171 1.9385 0.00000 172 2.0392 0.00000 173 2.2280 0.00000 174 2.4105 0.00000 175 2.4724 0.00000 176 2.7039 0.00000 177 2.7122 0.00000 178 2.8307 0.00000 179 2.9974 0.00000 180 3.0519 0.00000 181 3.0775 0.00000 182 3.0944 0.00000 183 3.1191 0.00000 184 3.2691 0.00000 185 3.3715 0.00000 186 3.4335 0.00000 187 3.6097 0.00000 188 3.6381 0.00000 189 3.7181 0.00000 190 3.7841 0.00000 191 3.8228 0.00000 192 3.9638 0.00000 193 3.9940 0.00000 194 4.0303 0.00000 195 4.1827 0.00000 196 4.2157 0.00000 197 4.2502 0.00000 198 4.2592 0.00000 199 4.3839 0.00000 200 4.4579 0.00000 201 4.5437 0.00000 202 4.7877 0.00000 203 4.8014 0.00000 204 4.8563 0.00000 205 4.8573 0.00000 206 4.9235 0.00000 207 5.1413 0.00000 208 5.1568 0.00000 209 5.2882 0.00000 210 5.3010 0.00000 211 5.3801 0.00000 212 5.3839 0.00000 213 5.4060 0.00000 214 5.5162 0.00000 215 5.6293 0.00000 216 5.6565 0.00000 217 5.6703 0.00000 218 5.6766 0.00000 219 5.7594 0.00000 220 5.7748 0.00000 221 5.8267 0.00000 222 5.8281 0.00000 223 5.8709 0.00000 224 5.8945 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3041 2.00000 2 -28.2959 2.00000 3 -26.4169 2.00000 4 -26.4126 2.00000 5 -25.6619 2.00000 6 -25.6314 2.00000 7 -25.5171 2.00000 8 -25.4673 2.00000 9 -25.1182 2.00000 10 -25.0777 2.00000 11 -24.9510 2.00000 12 -24.9430 2.00000 13 -24.5677 2.00000 14 -24.5621 2.00000 15 -24.5360 2.00000 16 -24.5269 2.00000 17 -24.1627 2.00000 18 -24.1549 2.00000 19 -24.0461 2.00000 20 -24.0319 2.00000 21 -23.9402 2.00000 22 -23.8928 2.00000 23 -23.4548 2.00000 24 -23.4440 2.00000 25 -23.1900 2.00000 26 -23.1838 2.00000 27 -22.1239 2.00000 28 -22.1125 2.00000 29 -21.8479 2.00000 30 -21.8414 2.00000 31 -21.5540 2.00000 32 -21.5061 2.00000 33 -21.2083 2.00000 34 -21.1642 2.00000 35 -20.4257 2.00000 36 -20.3999 2.00000 37 -20.3625 2.00000 38 -20.3504 2.00000 39 -20.1923 2.00000 40 -20.1485 2.00000 41 -14.6509 2.00000 42 -14.4841 2.00000 43 -14.2394 2.00000 44 -14.2298 2.00000 45 -13.6966 2.00000 46 -13.5768 2.00000 47 -13.3399 2.00000 48 -13.2778 2.00000 49 -13.0815 2.00000 50 -12.9684 2.00000 51 -12.8270 2.00000 52 -12.8039 2.00000 53 -12.5948 2.00000 54 -12.4571 2.00000 55 -11.7708 2.00000 56 -11.7564 2.00000 57 -11.4712 2.00000 58 -11.4542 2.00000 59 -11.3621 2.00000 60 -11.3110 2.00000 61 -11.1704 2.00000 62 -11.1567 2.00000 63 -11.0212 2.00000 64 -10.9513 2.00000 65 -10.8274 2.00000 66 -10.7872 2.00000 67 -10.7002 2.00000 68 -10.6762 2.00000 69 -10.5858 2.00000 70 -10.5017 2.00000 71 -10.1824 2.00000 72 -10.1526 2.00000 73 -9.9355 2.00000 74 -9.9326 2.00000 75 -9.9141 2.00000 76 -9.8384 2.00000 77 -9.7878 2.00000 78 -9.7531 2.00000 79 -9.7211 2.00000 80 -9.6351 2.00000 81 -9.5480 2.00000 82 -9.4587 2.00000 83 -9.4503 2.00000 84 -9.3681 2.00000 85 -9.1540 2.00000 86 -8.8670 2.00000 87 -8.6585 2.00000 88 -8.5907 2.00000 89 -8.5608 2.00000 90 -8.4929 2.00000 91 -8.4370 2.00000 92 -8.3334 2.00000 93 -8.2442 2.00000 94 -8.1807 2.00000 95 -8.1072 2.00000 96 -8.1022 2.00000 97 -8.0745 2.00000 98 -8.0185 2.00000 99 -7.9658 2.00000 100 -7.9252 2.00000 101 -7.8865 2.00000 102 -7.8826 2.00000 103 -7.7837 2.00000 104 -7.7607 2.00000 105 -7.7277 2.00000 106 -7.6584 2.00000 107 -7.5948 2.00000 108 -7.5589 2.00000 109 -7.5501 2.00000 110 -7.4847 2.00000 111 -7.4781 2.00000 112 -7.4504 2.00000 113 -7.4042 2.00000 114 -7.3641 2.00000 115 -7.0157 2.00000 116 -6.9663 2.00000 117 -6.8623 2.00000 118 -6.8384 2.00000 119 -6.7326 2.00000 120 -6.6912 2.00000 121 -6.6829 2.00000 122 -6.6548 2.00000 123 -6.4346 2.00000 124 -6.4064 2.00000 125 -6.2427 2.00000 126 -6.1556 2.00000 127 -6.1044 2.00000 128 -6.0740 2.00000 129 -5.9123 2.00000 130 -5.9104 2.00000 131 -5.8719 2.00000 132 -5.8662 2.00000 133 -5.5653 2.00000 134 -5.5161 2.00000 135 -5.2790 2.00000 136 -5.2582 2.00000 137 -4.9711 2.00000 138 -4.9320 2.00000 139 -4.8265 2.00000 140 -4.7724 2.00000 141 -4.5203 2.00000 142 -4.4506 2.00000 143 -4.3924 2.00000 144 -4.3595 2.00000 145 -4.2802 2.00000 146 -4.2777 2.00000 147 -3.9791 2.00000 148 -3.9677 2.00000 149 -3.8492 2.00000 150 -3.8416 2.00000 151 -3.7760 2.00000 152 -3.7742 2.00000 153 -3.4228 2.00000 154 -3.4003 2.00000 155 -2.5155 2.00000 156 -2.4733 2.00000 157 -2.2469 2.00000 158 -2.2089 2.00000 159 -1.9906 1.92561 160 -1.9761 1.83066 161 -1.6097 0.00000 162 -0.8683 0.00000 163 -0.1581 0.00000 164 0.2844 0.00000 165 0.3129 0.00000 166 0.6548 0.00000 167 1.0202 0.00000 168 1.3685 0.00000 169 1.4207 0.00000 170 2.0058 0.00000 171 2.0699 0.00000 172 2.2548 0.00000 173 2.3644 0.00000 174 2.6119 0.00000 175 2.6251 0.00000 176 2.6862 0.00000 177 2.7723 0.00000 178 2.8341 0.00000 179 3.0199 0.00000 180 3.0442 0.00000 181 3.0880 0.00000 182 3.2144 0.00000 183 3.2290 0.00000 184 3.3665 0.00000 185 3.4035 0.00000 186 3.4716 0.00000 187 3.4911 0.00000 188 3.6361 0.00000 189 3.6702 0.00000 190 3.7475 0.00000 191 3.8487 0.00000 192 3.8781 0.00000 193 4.0116 0.00000 194 4.0439 0.00000 195 4.1632 0.00000 196 4.3028 0.00000 197 4.3172 0.00000 198 4.3685 0.00000 199 4.4294 0.00000 200 4.5532 0.00000 201 4.5600 0.00000 202 4.6199 0.00000 203 4.7199 0.00000 204 4.7247 0.00000 205 4.8351 0.00000 206 4.9623 0.00000 207 4.9947 0.00000 208 5.0936 0.00000 209 5.1698 0.00000 210 5.2502 0.00000 211 5.3452 0.00000 212 5.4034 0.00000 213 5.4037 0.00000 214 5.4788 0.00000 215 5.5178 0.00000 216 5.5673 0.00000 217 5.6850 0.00000 218 5.7115 0.00000 219 5.7762 0.00000 220 5.7835 0.00000 221 5.8933 0.00000 222 5.9096 0.00000 223 5.9750 0.00000 224 6.0196 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3021 2.00000 2 -28.3021 2.00000 3 -26.4149 2.00000 4 -26.4149 2.00000 5 -25.6481 2.00000 6 -25.6481 2.00000 7 -25.4939 2.00000 8 -25.4939 2.00000 9 -25.0875 2.00000 10 -25.0875 2.00000 11 -24.9369 2.00000 12 -24.9369 2.00000 13 -24.5325 2.00000 14 -24.5325 2.00000 15 -24.5314 2.00000 16 -24.5313 2.00000 17 -24.1360 2.00000 18 -24.1360 2.00000 19 -24.0872 2.00000 20 -24.0872 2.00000 21 -23.9494 2.00000 22 -23.9494 2.00000 23 -23.4456 2.00000 24 -23.4456 2.00000 25 -23.1899 2.00000 26 -23.1898 2.00000 27 -22.1216 2.00000 28 -22.1215 2.00000 29 -21.8217 2.00000 30 -21.8216 2.00000 31 -21.5482 2.00000 32 -21.5481 2.00000 33 -21.1924 2.00000 34 -21.1924 2.00000 35 -20.4031 2.00000 36 -20.4029 2.00000 37 -20.3553 2.00000 38 -20.3552 2.00000 39 -20.1764 2.00000 40 -20.1763 2.00000 41 -14.5237 2.00000 42 -14.5237 2.00000 43 -14.2346 2.00000 44 -14.2346 2.00000 45 -13.5482 2.00000 46 -13.5482 2.00000 47 -13.2919 2.00000 48 -13.2919 2.00000 49 -12.9730 2.00000 50 -12.9730 2.00000 51 -12.8633 2.00000 52 -12.8633 2.00000 53 -12.6101 2.00000 54 -12.6101 2.00000 55 -11.6317 2.00000 56 -11.6317 2.00000 57 -11.5451 2.00000 58 -11.5451 2.00000 59 -11.4420 2.00000 60 -11.4420 2.00000 61 -11.2776 2.00000 62 -11.2776 2.00000 63 -10.9749 2.00000 64 -10.9749 2.00000 65 -10.7783 2.00000 66 -10.7782 2.00000 67 -10.7086 2.00000 68 -10.7086 2.00000 69 -10.6206 2.00000 70 -10.6206 2.00000 71 -10.1333 2.00000 72 -10.1333 2.00000 73 -9.9658 2.00000 74 -9.9657 2.00000 75 -9.8938 2.00000 76 -9.8938 2.00000 77 -9.6703 2.00000 78 -9.6703 2.00000 79 -9.6180 2.00000 80 -9.6180 2.00000 81 -9.5862 2.00000 82 -9.5862 2.00000 83 -9.4521 2.00000 84 -9.4521 2.00000 85 -9.0172 2.00000 86 -9.0172 2.00000 87 -8.6090 2.00000 88 -8.6090 2.00000 89 -8.4930 2.00000 90 -8.4930 2.00000 91 -8.3201 2.00000 92 -8.3201 2.00000 93 -8.2790 2.00000 94 -8.2790 2.00000 95 -8.1219 2.00000 96 -8.1219 2.00000 97 -8.0406 2.00000 98 -8.0406 2.00000 99 -7.9110 2.00000 100 -7.9110 2.00000 101 -7.8225 2.00000 102 -7.8225 2.00000 103 -7.7212 2.00000 104 -7.7211 2.00000 105 -7.6383 2.00000 106 -7.6383 2.00000 107 -7.6004 2.00000 108 -7.6004 2.00000 109 -7.5575 2.00000 110 -7.5575 2.00000 111 -7.4460 2.00000 112 -7.4460 2.00000 113 -7.3826 2.00000 114 -7.3826 2.00000 115 -7.0849 2.00000 116 -7.0849 2.00000 117 -6.8414 2.00000 118 -6.8413 2.00000 119 -6.7140 2.00000 120 -6.7140 2.00000 121 -6.6756 2.00000 122 -6.6756 2.00000 123 -6.4499 2.00000 124 -6.4499 2.00000 125 -6.1712 2.00000 126 -6.1711 2.00000 127 -6.0498 2.00000 128 -6.0498 2.00000 129 -5.9020 2.00000 130 -5.9020 2.00000 131 -5.8228 2.00000 132 -5.8228 2.00000 133 -5.5020 2.00000 134 -5.5020 2.00000 135 -5.2921 2.00000 136 -5.2921 2.00000 137 -4.9230 2.00000 138 -4.9229 2.00000 139 -4.7227 2.00000 140 -4.7227 2.00000 141 -4.5143 2.00000 142 -4.5142 2.00000 143 -4.4177 2.00000 144 -4.4177 2.00000 145 -4.2723 2.00000 146 -4.2722 2.00000 147 -3.9701 2.00000 148 -3.9700 2.00000 149 -3.8356 2.00000 150 -3.8355 2.00000 151 -3.7882 2.00000 152 -3.7881 2.00000 153 -3.4156 2.00000 154 -3.4156 2.00000 155 -2.4969 2.00000 156 -2.4967 2.00000 157 -2.2306 2.00000 158 -2.2306 2.00000 159 -1.9807 1.86697 160 -1.9806 1.86614 161 -1.5686 0.00000 162 -1.5686 0.00000 163 0.4041 0.00000 164 0.4041 0.00000 165 0.7770 0.00000 166 0.7770 0.00000 167 1.2676 0.00000 168 1.2676 0.00000 169 1.4480 0.00000 170 1.4480 0.00000 171 1.7729 0.00000 172 1.7729 0.00000 173 2.3951 0.00000 174 2.3951 0.00000 175 2.6114 0.00000 176 2.6114 0.00000 177 2.8375 0.00000 178 2.8376 0.00000 179 3.0203 0.00000 180 3.0203 0.00000 181 3.1217 0.00000 182 3.1217 0.00000 183 3.2383 0.00000 184 3.2383 0.00000 185 3.5054 0.00000 186 3.5054 0.00000 187 3.6089 0.00000 188 3.6089 0.00000 189 3.7524 0.00000 190 3.7525 0.00000 191 3.8881 0.00000 192 3.8881 0.00000 193 4.1015 0.00000 194 4.1015 0.00000 195 4.2650 0.00000 196 4.2650 0.00000 197 4.3520 0.00000 198 4.3521 0.00000 199 4.4992 0.00000 200 4.4993 0.00000 201 4.6172 0.00000 202 4.6173 0.00000 203 4.7410 0.00000 204 4.7411 0.00000 205 4.8514 0.00000 206 4.8514 0.00000 207 5.0599 0.00000 208 5.0599 0.00000 209 5.1810 0.00000 210 5.1810 0.00000 211 5.2709 0.00000 212 5.2711 0.00000 213 5.3634 0.00000 214 5.3635 0.00000 215 5.5206 0.00000 216 5.5206 0.00000 217 5.6692 0.00000 218 5.6692 0.00000 219 5.6982 0.00000 220 5.6984 0.00000 221 5.8282 0.00000 222 5.8283 0.00000 223 5.9474 0.00000 224 5.9475 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3010 2.00000 2 -28.2990 2.00000 3 -26.4149 2.00000 4 -26.4145 2.00000 5 -25.6777 2.00000 6 -25.5992 2.00000 7 -25.5406 2.00000 8 -25.4675 2.00000 9 -25.1103 2.00000 10 -25.0550 2.00000 11 -24.9962 2.00000 12 -24.9110 2.00000 13 -24.5872 2.00000 14 -24.5570 2.00000 15 -24.5318 2.00000 16 -24.5311 2.00000 17 -24.1597 2.00000 18 -24.1576 2.00000 19 -24.0564 2.00000 20 -24.0158 2.00000 21 -23.9359 2.00000 22 -23.8988 2.00000 23 -23.4519 2.00000 24 -23.4466 2.00000 25 -23.1930 2.00000 26 -23.1812 2.00000 27 -22.1200 2.00000 28 -22.1171 2.00000 29 -21.8520 2.00000 30 -21.8409 2.00000 31 -21.5466 2.00000 32 -21.5016 2.00000 33 -21.2231 2.00000 34 -21.1569 2.00000 35 -20.4295 2.00000 36 -20.3981 2.00000 37 -20.3613 2.00000 38 -20.3516 2.00000 39 -20.1879 2.00000 40 -20.1510 2.00000 41 -14.6530 2.00000 42 -14.4855 2.00000 43 -14.2429 2.00000 44 -14.2281 2.00000 45 -13.7689 2.00000 46 -13.4236 2.00000 47 -13.3246 2.00000 48 -13.3042 2.00000 49 -13.0695 2.00000 50 -12.9690 2.00000 51 -12.8674 2.00000 52 -12.8345 2.00000 53 -12.5748 2.00000 54 -12.5660 2.00000 55 -11.6848 2.00000 56 -11.5829 2.00000 57 -11.5341 2.00000 58 -11.5173 2.00000 59 -11.4296 2.00000 60 -11.3099 2.00000 61 -11.1759 2.00000 62 -11.1580 2.00000 63 -10.9629 2.00000 64 -10.9538 2.00000 65 -10.8406 2.00000 66 -10.7782 2.00000 67 -10.6911 2.00000 68 -10.6575 2.00000 69 -10.6427 2.00000 70 -10.5347 2.00000 71 -10.1562 2.00000 72 -10.1149 2.00000 73 -9.9671 2.00000 74 -9.9230 2.00000 75 -9.9080 2.00000 76 -9.8640 2.00000 77 -9.7759 2.00000 78 -9.7215 2.00000 79 -9.7175 2.00000 80 -9.6016 2.00000 81 -9.5666 2.00000 82 -9.5003 2.00000 83 -9.4411 2.00000 84 -9.3541 2.00000 85 -9.0859 2.00000 86 -9.0642 2.00000 87 -8.6758 2.00000 88 -8.5707 2.00000 89 -8.5289 2.00000 90 -8.4971 2.00000 91 -8.4037 2.00000 92 -8.3708 2.00000 93 -8.2042 2.00000 94 -8.1767 2.00000 95 -8.1636 2.00000 96 -8.0767 2.00000 97 -8.0640 2.00000 98 -8.0205 2.00000 99 -7.9899 2.00000 100 -7.9080 2.00000 101 -7.8550 2.00000 102 -7.8521 2.00000 103 -7.7351 2.00000 104 -7.7262 2.00000 105 -7.6750 2.00000 106 -7.6359 2.00000 107 -7.5846 2.00000 108 -7.5673 2.00000 109 -7.5594 2.00000 110 -7.5184 2.00000 111 -7.4667 2.00000 112 -7.4291 2.00000 113 -7.4039 2.00000 114 -7.3957 2.00000 115 -7.1366 2.00000 116 -7.0444 2.00000 117 -6.9139 2.00000 118 -6.7844 2.00000 119 -6.7155 2.00000 120 -6.7059 2.00000 121 -6.6724 2.00000 122 -6.6361 2.00000 123 -6.4515 2.00000 124 -6.3115 2.00000 125 -6.2229 2.00000 126 -6.1914 2.00000 127 -6.1374 2.00000 128 -6.0952 2.00000 129 -5.9263 2.00000 130 -5.9080 2.00000 131 -5.8635 2.00000 132 -5.8579 2.00000 133 -5.5971 2.00000 134 -5.4650 2.00000 135 -5.2683 2.00000 136 -5.2567 2.00000 137 -4.9647 2.00000 138 -4.9305 2.00000 139 -4.8418 2.00000 140 -4.7462 2.00000 141 -4.5056 2.00000 142 -4.4814 2.00000 143 -4.4035 2.00000 144 -4.3669 2.00000 145 -4.2778 2.00000 146 -4.2675 2.00000 147 -3.9810 2.00000 148 -3.9588 2.00000 149 -3.8613 2.00000 150 -3.8297 2.00000 151 -3.8006 2.00000 152 -3.7695 2.00000 153 -3.4202 2.00000 154 -3.3953 2.00000 155 -2.5314 2.00000 156 -2.4672 2.00000 157 -2.2447 2.00000 158 -2.2029 2.00000 159 -1.9851 1.89667 160 -1.9793 1.85666 161 -1.2775 0.00000 162 -1.2747 0.00000 163 -0.2332 0.00000 164 -0.0920 0.00000 165 0.7644 0.00000 166 0.8748 0.00000 167 1.1874 0.00000 168 1.5289 0.00000 169 1.6723 0.00000 170 1.7293 0.00000 171 1.9165 0.00000 172 1.9733 0.00000 173 2.4451 0.00000 174 2.5313 0.00000 175 2.5784 0.00000 176 2.6372 0.00000 177 2.7361 0.00000 178 2.7835 0.00000 179 2.8978 0.00000 180 3.0136 0.00000 181 3.1669 0.00000 182 3.2455 0.00000 183 3.2972 0.00000 184 3.3459 0.00000 185 3.3699 0.00000 186 3.3755 0.00000 187 3.5659 0.00000 188 3.5930 0.00000 189 3.6392 0.00000 190 3.7733 0.00000 191 3.8828 0.00000 192 3.8849 0.00000 193 3.9806 0.00000 194 4.0935 0.00000 195 4.1744 0.00000 196 4.2086 0.00000 197 4.3072 0.00000 198 4.3596 0.00000 199 4.4841 0.00000 200 4.5582 0.00000 201 4.6848 0.00000 202 4.7115 0.00000 203 4.8104 0.00000 204 4.8298 0.00000 205 4.9221 0.00000 206 5.0230 0.00000 207 5.0289 0.00000 208 5.0927 0.00000 209 5.1416 0.00000 210 5.1557 0.00000 211 5.2761 0.00000 212 5.3525 0.00000 213 5.4814 0.00000 214 5.4957 0.00000 215 5.5433 0.00000 216 5.5830 0.00000 217 5.5993 0.00000 218 5.6394 0.00000 219 5.6681 0.00000 220 5.7495 0.00000 221 5.8027 0.00000 222 5.8788 0.00000 223 5.9062 0.00000 224 5.9852 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.952 0.002 0.010 -0.006 0.005 0.022 -0.013 0.000 0.002 6.916 0.001 -0.000 10.349 0.001 -0.001 0.002 0.010 0.001 6.917 0.001 0.001 10.350 0.002 -0.001 -0.006 -0.000 0.001 6.916 -0.001 0.002 10.348 0.001 0.005 10.349 0.001 -0.001 14.566 0.002 -0.001 0.006 0.022 0.001 10.350 0.002 0.002 14.568 0.003 -0.003 -0.013 -0.001 0.002 10.348 -0.001 0.003 14.564 -0.000 -0.001 -0.004 0.000 0.003 -0.004 0.000 0.003 0.001 0.002 0.006 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.001 -0.001 0.009 0.001 0.001 0.003 0.000 -0.005 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.009 -0.035 0.017 0.001 0.004 -0.003 0.007 0.005 -0.010 -0.012 0.015 -0.042 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.097 0.001 0.003 -0.010 -0.000 -0.001 0.002 0.002 0.003 -0.001 -0.007 -0.035 0.001 0.001 0.097 -0.007 -0.000 -0.011 0.001 -0.002 0.001 0.000 0.016 -0.010 0.017 -0.001 0.003 -0.007 0.113 -0.001 0.001 -0.012 -0.009 -0.000 0.009 -0.017 -0.001 0.001 -0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.007 -0.001 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.005 -0.000 0.002 0.001 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.003 0.004 0.012 -0.010 0.000 0.003 0.000 0.009 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.012 0.001 -0.001 0.016 -0.017 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.015 -0.001 -0.007 -0.010 -0.001 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289684 Edisp (eV): -5.15928 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78130.83262 78115.13742-84666.24305 -162.32275 594.58550 -4.56490 Hartree 82885.08538 83107.56219-77143.16346 -68.23813 290.73609 29.38860 E(xc) -1469.57931 -1470.90878 -1472.39236 -0.64781 1.57592 -0.27460 Local ************************157486.99141 210.20717 -812.03176 -38.28940 n-local -843.30243 -839.25765 -852.17994 -0.92344 2.93349 1.04486 augment 204.87746 213.64835 217.31996 1.21637 -4.90132 0.92963 Kinetic 6036.56598 6150.95591 6220.55537 19.52230 -73.17785 12.64636 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66072 -6.65572 -5.66544 0.06536 0.07626 -0.04575 ------------------------------------------------------------------------------------- Total 2.06464 -0.97972 -2.03887 -1.12093 -0.20367 0.83481 in kB 1.78220 -0.84569 -1.75996 -0.96759 -0.17581 0.72061 external pressure = -0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 -.446E+01 0.147E+03 -.291E+01 0.417E+01 -.149E+03 -.627E+00 0.307E+00 0.117E+01 -.218E-03 0.117E-03 0.457E-02 0.357E+01 -.446E+01 0.147E+03 -.291E+01 0.417E+01 -.149E+03 -.627E+00 0.307E+00 0.117E+01 -.135E-03 -.447E-03 0.444E-02 0.620E+01 -.311E+01 -.280E+03 -.634E+01 0.263E+01 0.279E+03 0.135E+00 0.569E+00 0.133E+01 0.313E-03 0.253E-03 0.994E-03 0.620E+01 -.311E+01 -.280E+03 -.634E+01 0.263E+01 0.279E+03 0.135E+00 0.569E+00 0.133E+01 0.313E-03 0.241E-03 0.990E-03 -.716E+00 -.133E+02 -.285E+03 0.847E+00 0.155E+02 0.280E+03 -.665E-01 -.218E+01 0.484E+01 -.158E-02 -.248E-02 0.152E-01 0.430E+01 0.110E+02 0.990E+03 -.576E+01 -.128E+02 -.996E+03 0.153E+01 0.156E+01 0.584E+01 0.111E-02 0.893E-02 0.852E-02 -.716E+00 -.133E+02 -.285E+03 0.847E+00 0.155E+02 0.280E+03 -.665E-01 -.218E+01 0.484E+01 -.159E-02 -.255E-02 0.151E-01 0.430E+01 0.110E+02 0.990E+03 -.576E+01 -.128E+02 -.996E+03 0.153E+01 0.156E+01 0.584E+01 0.343E-03 0.655E-02 0.121E-01 -.192E+03 0.108E+03 -.222E+03 0.228E+03 -.129E+03 0.216E+03 -.360E+02 0.211E+02 0.623E+01 -.225E-02 0.205E-02 0.134E-01 0.212E+03 -.169E+03 0.108E+04 -.244E+03 0.200E+03 -.109E+04 0.319E+02 -.306E+02 0.123E+02 -.168E-03 -.141E-02 0.167E-02 -.192E+03 0.108E+03 -.222E+03 0.228E+03 -.129E+03 0.216E+03 -.360E+02 0.211E+02 0.623E+01 -.225E-02 0.206E-02 0.135E-01 0.212E+03 -.169E+03 0.108E+04 -.244E+03 0.200E+03 -.109E+04 0.319E+02 -.306E+02 0.123E+02 0.317E-02 -.534E-02 0.173E-02 -.235E+02 -.877E+02 -.838E+03 0.256E+02 0.995E+02 0.872E+03 -.207E+01 -.117E+02 -.343E+02 -.167E-04 -.175E-02 0.169E-01 0.594E+01 0.215E+03 0.127E+04 -.721E+01 -.252E+03 -.131E+04 0.126E+01 0.376E+02 0.379E+02 -.257E-04 -.694E-02 -.370E-02 -.235E+02 -.877E+02 -.838E+03 0.256E+02 0.995E+02 0.872E+03 -.207E+01 -.117E+02 -.343E+02 -.151E-04 -.181E-02 0.168E-01 0.594E+01 0.215E+03 0.127E+04 -.721E+01 -.252E+03 -.131E+04 0.126E+01 0.376E+02 0.379E+02 -.231E-03 -.978E-02 -.481E-02 -.618E+01 -.199E+03 0.737E+02 0.758E+01 0.237E+03 -.107E+03 -.144E+01 -.381E+02 0.327E+02 0.605E-03 0.359E-02 0.244E-01 0.551E+02 0.119E+03 0.505E+03 -.611E+02 -.134E+03 -.475E+03 0.591E+01 0.145E+02 -.299E+02 -.149E-02 -.572E-03 0.142E-01 -.618E+01 -.199E+03 0.737E+02 0.758E+01 0.237E+03 -.107E+03 -.144E+01 -.381E+02 0.327E+02 0.596E-03 0.339E-02 0.243E-01 0.551E+02 0.119E+03 0.505E+03 -.611E+02 -.134E+03 -.475E+03 0.591E+01 0.145E+02 -.299E+02 -.253E-02 -.427E-02 0.186E-01 0.177E+03 0.128E+03 -.195E+03 -.209E+03 -.154E+03 0.185E+03 0.321E+02 0.257E+02 0.100E+02 -.168E-02 0.556E-02 0.128E-01 -.255E+03 -.889E+02 0.103E+04 0.292E+03 0.106E+03 -.104E+04 -.369E+02 -.176E+02 0.661E+01 -.462E-02 -.552E-02 0.306E-02 0.177E+03 0.128E+03 -.195E+03 -.209E+03 -.154E+03 0.185E+03 0.321E+02 0.257E+02 0.100E+02 -.169E-02 0.556E-02 0.127E-01 -.255E+03 -.889E+02 0.103E+04 0.292E+03 0.106E+03 -.104E+04 -.369E+02 -.176E+02 0.661E+01 -.595E-04 -.253E-02 0.379E-02 -.249E+02 -.244E+02 0.235E+03 0.134E+02 0.266E+02 -.274E+03 0.116E+02 -.223E+01 0.385E+02 0.126E-02 0.466E-02 0.164E-01 0.304E+02 0.367E+02 0.562E+03 -.258E+02 -.458E+02 -.533E+03 -.491E+01 0.934E+01 -.282E+02 -.771E-04 -.911E-02 0.140E-01 -.249E+02 -.244E+02 0.235E+03 0.134E+02 0.266E+02 -.274E+03 0.116E+02 -.223E+01 0.385E+02 0.114E-02 0.401E-02 0.166E-01 0.304E+02 0.367E+02 0.562E+03 -.258E+02 -.458E+02 -.533E+03 -.491E+01 0.934E+01 -.282E+02 0.120E-02 -.124E-01 0.138E-01 -.280E+02 0.449E+02 0.759E+02 0.650E+02 -.655E+02 -.731E+02 -.371E+02 0.204E+02 -.295E+01 0.146E-02 0.603E-02 0.184E-01 0.485E+02 -.610E+02 0.785E+03 -.753E+02 0.717E+02 -.776E+03 0.269E+02 -.106E+02 -.821E+01 -.109E-02 0.330E-02 0.701E-02 -.280E+02 0.449E+02 0.759E+02 0.650E+02 -.655E+02 -.731E+02 -.371E+02 0.204E+02 -.295E+01 0.143E-02 0.613E-02 0.186E-01 0.485E+02 -.610E+02 0.785E+03 -.753E+02 0.717E+02 -.776E+03 0.269E+02 -.106E+02 -.821E+01 -.173E-03 0.714E-02 0.680E-02 0.433E+02 -.176E+02 0.207E+03 -.654E+02 0.336E+02 -.181E+03 0.221E+02 -.160E+02 -.256E+02 -.144E-02 -.812E-03 0.160E-01 -.475E+02 -.604E+01 0.499E+03 0.331E+02 -.109E+02 -.474E+03 0.144E+02 0.171E+02 -.247E+02 0.328E-03 -.923E-03 0.158E-01 0.433E+02 -.176E+02 0.207E+03 -.654E+02 0.336E+02 -.181E+03 0.221E+02 -.160E+02 -.256E+02 -.151E-02 -.123E-02 0.139E-01 -.475E+02 -.604E+01 0.499E+03 0.331E+02 -.109E+02 -.474E+03 0.144E+02 0.171E+02 -.247E+02 0.128E-02 -.142E-02 0.172E-01 0.339E+01 -.802E+01 -.753E+03 -.196E+02 0.109E+02 0.781E+03 0.162E+02 -.286E+01 -.275E+02 0.201E-02 0.335E-02 0.410E-02 -.759E+01 0.292E+01 -.108E+04 -.318E+01 0.278E+02 0.110E+04 0.107E+02 -.307E+02 -.195E+02 0.883E-02 -.274E-02 -.119E-01 0.339E+01 -.802E+01 -.753E+03 -.196E+02 0.109E+02 0.781E+03 0.162E+02 -.286E+01 -.275E+02 0.202E-02 0.333E-02 0.409E-02 -.759E+01 0.292E+01 -.108E+04 -.318E+01 0.278E+02 0.110E+04 0.107E+02 -.307E+02 -.195E+02 0.883E-02 -.277E-02 -.119E-01 0.122E+02 -.482E+01 -.773E+03 0.344E+01 0.701E+01 0.801E+03 -.158E+02 -.220E+01 -.283E+02 -.178E-02 0.939E-03 0.174E-01 -.263E+02 0.617E+01 -.104E+04 0.607E+02 0.526E+01 0.104E+04 -.345E+02 -.116E+02 -.135E+01 -.215E-02 0.488E-02 0.773E-02 0.122E+02 -.482E+01 -.773E+03 0.344E+01 0.701E+01 0.801E+03 -.158E+02 -.220E+01 -.283E+02 -.177E-02 0.989E-03 0.173E-01 -.263E+02 0.617E+01 -.104E+04 0.607E+02 0.526E+01 0.104E+04 -.345E+02 -.116E+02 -.135E+01 -.216E-02 0.488E-02 0.773E-02 0.135E+02 -.537E+02 -.108E+04 -.119E+02 0.733E+02 0.104E+04 -.158E+01 -.196E+02 0.378E+02 0.529E-02 0.184E-03 0.435E-02 0.972E+01 0.814E+01 -.454E+03 -.961E+01 -.359E+01 0.483E+03 -.276E+00 -.455E+01 -.296E+02 0.222E-02 -.376E-02 0.835E-02 0.135E+02 -.537E+02 -.108E+04 -.119E+02 0.733E+02 0.104E+04 -.158E+01 -.196E+02 0.378E+02 0.529E-02 0.189E-03 0.437E-02 0.972E+01 0.814E+01 -.454E+03 -.961E+01 -.359E+01 0.483E+03 -.276E+00 -.455E+01 -.296E+02 0.221E-02 -.369E-02 0.841E-02 0.828E+01 -.438E+02 -.323E+02 -.103E+02 0.491E+02 0.383E+02 0.204E+01 -.527E+01 -.605E+01 0.195E-04 0.285E-03 0.325E-02 0.192E+01 0.204E+02 0.172E+03 0.116E+00 -.238E+02 -.178E+03 -.203E+01 0.336E+01 0.530E+01 -.568E-03 0.396E-03 0.230E-02 0.828E+01 -.438E+02 -.323E+02 -.103E+02 0.491E+02 0.383E+02 0.204E+01 -.527E+01 -.605E+01 0.857E-05 0.239E-03 0.330E-02 0.192E+01 0.204E+02 0.172E+03 0.116E+00 -.238E+02 -.178E+03 -.203E+01 0.336E+01 0.530E+01 0.258E-04 -.366E-03 0.185E-02 -.519E+02 0.346E+02 0.446E+01 0.577E+02 -.395E+02 -.158E+01 -.590E+01 0.496E+01 -.287E+01 0.266E-03 -.199E-03 0.296E-02 0.338E+02 -.200E+02 0.124E+03 -.381E+02 0.245E+02 -.126E+03 0.441E+01 -.469E+01 0.180E+01 -.225E-03 0.147E-04 0.189E-02 -.519E+02 0.346E+02 0.446E+01 0.577E+02 -.395E+02 -.158E+01 -.590E+01 0.496E+01 -.287E+01 0.255E-03 -.290E-03 0.297E-02 0.338E+02 -.200E+02 0.124E+03 -.381E+02 0.245E+02 -.126E+03 0.441E+01 -.469E+01 0.180E+01 -.134E-03 -.544E-03 0.216E-02 0.652E+02 0.294E+02 0.512E+02 -.722E+02 -.326E+02 -.540E+02 0.711E+01 0.322E+01 0.284E+01 0.271E-03 0.310E-03 0.283E-02 -.384E+02 -.236E+02 0.119E+03 0.447E+02 0.272E+02 -.118E+03 -.640E+01 -.365E+01 -.560E+00 -.741E-03 -.424E-03 0.166E-02 0.652E+02 0.294E+02 0.512E+02 -.722E+02 -.326E+02 -.540E+02 0.711E+01 0.322E+01 0.284E+01 0.281E-03 0.401E-03 0.287E-02 -.384E+02 -.236E+02 0.119E+03 0.447E+02 0.272E+02 -.118E+03 -.640E+01 -.365E+01 -.560E+00 -.436E-03 0.175E-03 0.137E-02 0.202E+02 -.577E+02 -.142E+02 -.219E+02 0.655E+02 0.173E+02 0.169E+01 -.759E+01 -.300E+01 0.106E-03 -.159E-03 0.287E-02 -.131E+02 0.268E+02 0.193E+03 0.141E+02 -.327E+02 -.197E+03 -.922E+00 0.593E+01 0.454E+01 -.245E-03 0.161E-03 0.934E-03 0.202E+02 -.577E+02 -.142E+02 -.219E+02 0.655E+02 0.173E+02 0.169E+01 -.759E+01 -.300E+01 0.101E-03 -.126E-03 0.285E-02 -.131E+02 0.268E+02 0.193E+03 0.141E+02 -.327E+02 -.197E+03 -.922E+00 0.593E+01 0.454E+01 0.467E-04 0.131E-02 0.100E-02 -.690E+02 -.319E+01 0.551E+02 0.767E+02 0.262E+01 -.564E+02 -.778E+01 0.471E+00 0.121E+01 -.239E-03 -.914E-04 0.288E-02 -.437E+00 -.493E+01 0.160E+03 -.250E+01 0.552E+01 -.164E+03 0.302E+01 -.659E+00 0.489E+01 0.120E-03 -.173E-04 0.152E-02 -.690E+02 -.319E+01 0.551E+02 0.767E+02 0.262E+01 -.564E+02 -.778E+01 0.471E+00 0.121E+01 -.295E-03 -.148E-03 0.257E-02 -.438E+00 -.493E+01 0.160E+03 -.250E+01 0.552E+01 -.164E+03 0.302E+01 -.659E+00 0.489E+01 0.778E-03 -.161E-03 0.235E-02 0.274E+02 0.361E+02 0.848E+02 -.297E+02 -.408E+02 -.888E+02 0.227E+01 0.462E+01 0.410E+01 0.142E-03 0.375E-03 0.309E-02 -.593E+02 -.409E+02 0.103E+03 0.659E+02 0.452E+02 -.104E+03 -.660E+01 -.442E+01 0.984E+00 0.332E-04 0.380E-04 0.198E-02 0.274E+02 0.361E+02 0.848E+02 -.297E+02 -.408E+02 -.888E+02 0.227E+01 0.462E+01 0.410E+01 0.177E-03 0.459E-03 0.260E-02 -.593E+02 -.409E+02 0.103E+03 0.659E+02 0.452E+02 -.104E+03 -.660E+01 -.442E+01 0.984E+00 -.272E-04 0.498E-05 0.219E-02 0.317E+01 -.164E+02 -.432E+02 -.437E+01 0.205E+02 0.375E+02 0.114E+01 -.393E+01 0.557E+01 0.839E-04 -.552E-03 0.263E-02 0.200E+02 0.796E+02 -.186E+03 -.219E+02 -.879E+02 0.187E+03 0.193E+01 0.811E+01 -.884E+00 0.726E-03 0.848E-03 -.894E-03 0.317E+01 -.164E+02 -.432E+02 -.437E+01 0.205E+02 0.375E+02 0.114E+01 -.393E+01 0.557E+01 0.854E-04 -.560E-03 0.264E-02 0.200E+02 0.796E+02 -.186E+03 -.219E+02 -.879E+02 0.187E+03 0.193E+01 0.811E+01 -.884E+00 0.727E-03 0.847E-03 -.898E-03 -.474E+02 0.171E+02 -.101E+03 0.532E+02 -.213E+02 0.992E+02 -.575E+01 0.422E+01 0.150E+01 -.410E-03 0.303E-03 0.154E-02 -.466E+02 0.468E+01 -.129E+03 0.523E+02 -.434E+01 0.125E+03 -.560E+01 -.299E+00 0.459E+01 -.115E-02 -.283E-03 0.104E-02 -.474E+02 0.171E+02 -.101E+03 0.532E+02 -.213E+02 0.992E+02 -.575E+01 0.422E+01 0.150E+01 -.410E-03 0.295E-03 0.154E-02 -.466E+02 0.468E+01 -.129E+03 0.523E+02 -.434E+01 0.125E+03 -.560E+01 -.299E+00 0.459E+01 -.115E-02 -.287E-03 0.104E-02 0.491E+02 0.182E+02 -.104E+03 -.553E+02 -.222E+02 0.103E+03 0.624E+01 0.396E+01 0.156E+01 -.212E-04 0.187E-03 0.185E-02 0.670E+02 -.186E+02 -.225E+03 -.738E+02 0.202E+02 0.229E+03 0.682E+01 -.171E+01 -.441E+01 0.328E-03 0.142E-03 -.623E-03 0.491E+02 0.182E+02 -.104E+03 -.553E+02 -.222E+02 0.103E+03 0.624E+01 0.396E+01 0.156E+01 -.206E-04 0.196E-03 0.185E-02 0.670E+02 -.186E+02 -.225E+03 -.738E+02 0.202E+02 0.229E+03 0.682E+01 -.171E+01 -.441E+01 0.327E-03 0.143E-03 -.621E-03 -.190E+01 -.222E+02 -.507E+02 0.300E+01 0.267E+02 0.454E+02 -.113E+01 -.445E+01 0.538E+01 0.404E-05 0.448E-03 0.212E-02 0.518E+01 0.448E+02 -.126E+03 -.677E+01 -.502E+02 0.122E+03 0.160E+01 0.554E+01 0.404E+01 -.340E-03 -.738E-03 -.133E-03 -.190E+01 -.222E+02 -.507E+02 0.300E+01 0.267E+02 0.454E+02 -.113E+01 -.445E+01 0.538E+01 0.508E-05 0.459E-03 0.211E-02 0.518E+01 0.448E+02 -.126E+03 -.677E+01 -.502E+02 0.122E+03 0.160E+01 0.554E+01 0.404E+01 -.340E-03 -.740E-03 -.130E-03 0.689E+02 -.238E+01 -.233E+03 -.754E+02 0.236E+01 0.238E+03 0.655E+01 0.414E-01 -.501E+01 0.929E-03 -.188E-03 -.110E-02 0.397E+02 0.836E+00 -.294E+01 -.461E+02 -.116E+01 -.198E+01 0.643E+01 0.275E+00 0.488E+01 0.810E-03 0.271E-04 0.289E-02 0.689E+02 -.238E+01 -.233E+03 -.754E+02 0.236E+01 0.238E+03 0.655E+01 0.414E-01 -.501E+01 0.929E-03 -.187E-03 -.110E-02 0.397E+02 0.836E+00 -.294E+01 -.461E+02 -.116E+01 -.198E+01 0.643E+01 0.275E+00 0.488E+01 0.806E-03 0.411E-04 0.290E-02 -.646E+02 0.258E+02 -.228E+03 0.712E+02 -.291E+02 0.232E+03 -.652E+01 0.321E+01 -.401E+01 -.887E-03 0.583E-03 -.131E-02 -.312E+02 0.158E+02 -.158E+02 0.376E+02 -.178E+02 0.118E+02 -.626E+01 0.206E+01 0.391E+01 -.390E-03 0.597E-04 0.271E-02 -.646E+02 0.258E+02 -.228E+03 0.712E+02 -.291E+02 0.232E+03 -.652E+01 0.321E+01 -.401E+01 -.886E-03 0.581E-03 -.131E-02 -.312E+02 0.158E+02 -.158E+02 0.376E+02 -.178E+02 0.118E+02 -.626E+01 0.206E+01 0.391E+01 -.392E-03 0.520E-04 0.270E-02 ----------------------------------------------------------------------------------------------- 0.571E-01 0.781E+02 0.684E+02 0.846E-12 -.107E-12 -.335E-11 -.688E-01 -.781E+02 -.690E+02 0.177E-01 0.734E-02 0.543E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09429 -0.10728 15.11430 0.057594 0.022348 -0.069432 3.51094 4.84301 15.11430 0.057594 0.022348 -0.069432 6.78792 9.11833 21.20157 -0.002314 0.072336 -0.093380 3.18269 4.16803 21.20157 -0.002314 0.072336 -0.093380 3.14793 8.06440 18.85730 0.082369 -0.050575 -0.154872 3.86840 1.70615 12.54175 0.066221 -0.221840 -0.147648 6.75316 3.11410 18.85730 0.082369 -0.050575 -0.154872 0.26316 6.65644 12.54175 0.066221 -0.221840 -0.147648 0.79151 2.30064 18.76082 0.044171 -0.020667 -0.034262 6.42811 7.68649 12.39479 -0.076994 0.079075 -0.063877 4.39674 7.25094 18.76082 0.044171 -0.020667 -0.034262 2.82287 2.73620 12.39479 -0.076994 0.079075 -0.063877 3.08079 8.63425 20.28760 0.073086 0.037295 -0.024726 3.82996 0.66809 11.53436 -0.018112 0.094324 0.117365 6.68602 3.68395 20.28760 0.073086 0.037295 -0.024726 0.22473 5.61839 11.53436 -0.018112 0.094324 0.117365 3.15117 9.16021 17.91324 -0.044848 0.140219 -0.065350 3.66125 1.05370 13.95233 -0.075057 -0.084880 0.015022 6.75640 4.20991 17.91324 -0.044848 0.140219 -0.065350 0.05601 6.00399 13.95233 -0.075057 -0.084880 0.015022 1.98252 7.14172 18.69336 -0.046156 0.023446 0.076613 5.21952 2.37397 12.62026 0.110459 0.033077 0.072481 5.58776 2.19143 18.69336 -0.046156 0.023446 0.076613 1.61428 7.32427 12.62026 0.110459 0.033077 0.072481 1.37325 0.77572 16.35517 0.095599 -0.044573 0.051128 5.37525 8.97171 14.35064 -0.195456 0.205391 0.013602 4.97849 5.72602 16.35517 0.095599 -0.044573 0.051128 1.77002 4.02141 14.35064 -0.195456 0.205391 0.013602 2.25819 4.89613 16.91729 -0.061635 -0.139656 -0.025579 4.84657 4.80522 13.63227 0.104966 0.132552 0.042626 5.86343 -0.05417 16.91729 -0.061635 -0.139656 -0.025579 1.24134 9.75551 13.63227 0.104966 0.132552 0.042626 0.56886 7.85887 15.74399 0.035709 0.038814 0.083713 6.65169 1.94365 14.71682 -0.013283 0.141797 -0.175677 4.17410 2.90857 15.74399 0.035709 0.038814 0.083713 3.04645 6.89395 14.71682 -0.013283 0.141797 -0.175677 1.13441 0.53329 20.62114 -0.001019 0.042585 0.080251 1.19827 8.07229 22.04362 -0.015882 -0.022308 0.148803 4.73965 5.48358 20.62114 -0.001019 0.042585 0.080251 4.80351 3.12200 22.04362 -0.015882 -0.022308 0.148803 1.63518 5.35448 20.60524 -0.139138 -0.008067 0.042589 1.95567 2.68791 22.04991 -0.106282 -0.160100 -0.001965 5.24041 0.40418 20.60524 -0.139138 -0.008067 0.042589 5.56091 7.63821 22.04991 -0.106282 -0.160100 -0.001965 3.16775 5.26340 23.06889 0.006417 -0.044888 0.036685 3.26217 3.09363 19.52682 -0.160218 0.000597 -0.058526 6.77298 0.31311 23.06889 0.006417 -0.044888 0.036685 6.86741 8.04393 19.52682 -0.160218 0.000597 -0.058526 1.14184 1.38222 17.08323 -0.023898 0.024454 0.005854 5.69307 8.46147 13.52697 0.006949 -0.055446 -0.147748 4.74708 6.33251 17.08323 -0.023898 0.024454 0.005854 2.08784 3.51117 13.52697 0.006949 -0.055446 -0.147748 2.07042 0.19291 16.71867 -0.055951 0.017755 -0.006319 4.71120 9.69056 14.06278 0.138958 -0.186977 0.075460 5.67565 5.14321 16.71867 -0.055951 0.017755 -0.006319 1.10597 4.74026 14.06278 0.138958 -0.186977 0.075460 1.40838 4.53879 16.59059 0.093823 -0.003753 -0.008055 5.71954 5.28624 13.70413 -0.112965 -0.102481 0.025331 5.01361 9.48909 16.59059 0.093823 -0.003753 -0.008055 2.11431 0.33594 13.70413 -0.112965 -0.102481 0.025331 2.04131 5.78195 17.26224 -0.052791 0.172069 0.042783 4.98468 4.01444 13.04142 0.007869 0.031028 0.057115 5.64654 0.83165 17.26224 -0.052791 0.172069 0.042783 1.37944 8.96473 13.04142 0.007869 0.031028 0.057115 1.54229 7.79889 15.58602 -0.097194 -0.067800 -0.072014 6.10922 2.07533 13.83272 0.065751 -0.077912 0.140732 5.14753 2.84860 15.58602 -0.097194 -0.067800 -0.072014 2.50398 7.02562 13.83272 0.065751 -0.077912 0.140732 0.23918 7.14379 15.09129 -0.001557 -0.003949 0.037171 0.25235 2.48879 14.58588 -0.060037 -0.086369 0.021019 3.84442 2.19349 15.09129 -0.001557 -0.003949 0.037171 3.85758 7.43908 14.58588 -0.060037 -0.086369 0.021019 0.97465 1.10594 19.80340 -0.081719 0.150352 -0.134263 0.98274 7.12811 22.13774 -0.004573 -0.161753 -0.091206 4.57989 6.05624 19.80340 -0.081719 0.150352 -0.134263 4.58797 2.17782 22.13774 -0.004573 -0.161753 -0.091206 1.92132 9.85281 20.40423 0.060757 0.023905 -0.068473 1.96843 8.09902 21.40009 0.099176 0.037102 0.006972 5.52655 4.90252 20.40423 0.060757 0.023905 -0.068473 5.57366 3.14873 21.40009 0.099176 0.037102 0.006972 0.81424 4.83601 20.38297 0.038159 -0.062379 0.133459 1.14913 2.88251 22.56052 0.039035 -0.014715 -0.077086 4.41948 -0.11428 20.38297 0.038159 -0.062379 0.133459 4.75437 7.83281 22.56052 0.039035 -0.014715 -0.077086 1.78977 5.98413 19.83382 -0.028449 0.011483 0.029689 1.70444 1.89436 21.47468 0.033332 0.149491 0.202106 5.39501 1.03383 19.83382 -0.028449 0.011483 0.029689 5.30967 6.84466 21.47468 0.033332 0.149491 0.202106 2.40358 5.24155 23.67690 0.056363 0.011987 -0.024744 2.48470 3.05811 18.92435 0.006923 -0.027991 -0.019752 6.00881 0.29126 23.67690 0.056363 0.011987 -0.024744 6.08993 8.00840 18.92435 0.006923 -0.027991 -0.019752 0.31208 -0.06991 23.56455 0.051419 -0.020851 0.090834 0.46497 7.77865 19.01784 0.100422 -0.023556 -0.084450 3.91731 4.88038 23.56455 0.051419 -0.020851 0.090834 4.07020 2.82836 19.01784 0.100422 -0.023556 -0.084450 ----------------------------------------------------------------------------------- total drift: 0.005912 0.003676 0.004789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1739353052 eV energy without entropy= -504.1527319453 energy(sigma->0) = -504.16333363 d Force = 0.7777281E-02[-0.111E-03, 0.157E-01] d Energy = 0.7780791E-02-0.351E-05 d Force = 0.1803376E+02[ 0.181E+02, 0.180E+02] d Ewald = 0.1803380E+02-0.429E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1077180E-01 (-0.9747639E+00) number of electron 319.9999992 magnetization augmentation part 24.2853159 magnetization free energy = -0.499025418506E+03 energy without entropy= -0.499005023705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1976376E-01 (-0.2067762E-01) number of electron 319.9999992 magnetization augmentation part 24.2661120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 0.8568 free energy = -0.499045182261E+03 energy without entropy= -0.499023754092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1349517E-02 (-0.1432114E-02) number of electron 319.9999992 magnetization augmentation part 24.3172865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.0496 0.3149 free energy = -0.499046531778E+03 energy without entropy= -0.499032428541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3545579E-02 (-0.4312818E-03) number of electron 319.9999992 magnetization augmentation part 24.2694290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 1.8467 0.9621 0.2311 free energy = -0.499042986199E+03 energy without entropy= -0.499021467523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9851505E-03 (-0.3480300E-03) number of electron 319.9999992 magnetization augmentation part 24.2802354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 1.9668 0.9394 0.2302 0.4910 free energy = -0.499042001049E+03 energy without entropy= -0.499020852130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5737095E-03 (-0.1194566E-02) number of electron 319.9999992 magnetization augmentation part 24.2807575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.2591 0.9981 0.9981 0.2308 0.1345 free energy = -0.499042574758E+03 energy without entropy= -0.499021915397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6476383E-03 (-0.3471293E-03) number of electron 319.9999992 magnetization augmentation part 24.2827473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 2.3558 1.1153 1.1153 0.8048 0.2315 0.1350 free energy = -0.499041927120E+03 energy without entropy= -0.499020941203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7650120E-05 (-0.6413288E-05) number of electron 319.9999992 magnetization augmentation part 24.2827473 magnetization free energy = -0.499041919470E+03 energy without entropy= -0.499020805765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5357 2 -41.5357 3 -44.4891 4 -44.4891 5 -99.8734 6 -96.0752 7 -99.8734 8 -96.0746 9 -79.6104 10 -75.8097 11 -79.6104 12 -75.8092 13 -79.8501 14 -75.4502 15 -79.8501 16 -75.4506 17 -79.1809 18 -76.1892 19 -79.1809 20 -76.1887 21 -79.6284 22 -76.0097 23 -79.6284 24 -76.0102 25 -78.4526 26 -77.0301 27 -78.4526 28 -77.0302 29 -78.7043 30 -76.5663 31 -78.7043 32 -76.5664 33 -77.3521 34 -77.4466 35 -77.3522 36 -77.4465 37 -80.5717 38 -80.8030 39 -80.5717 40 -80.8030 41 -80.3556 42 -80.8894 43 -80.3556 44 -80.8894 45 -81.7400 46 -79.8668 47 -81.7400 48 -79.8668 49 -42.3746 50 -39.7474 51 -42.3746 52 -39.7476 53 -42.2021 54 -39.9959 55 -42.2021 56 -39.9959 57 -42.4392 58 -39.8797 59 -42.4392 60 -39.8796 61 -42.4643 62 -39.7848 63 -42.4643 64 -39.7847 65 -41.1351 66 -39.8021 67 -41.1352 68 -39.8018 69 -40.1410 70 -41.1448 71 -40.1412 72 -41.1446 73 -43.4277 74 -44.7067 75 -43.4277 76 -44.7067 77 -43.8344 78 -43.8040 79 -43.8344 80 -43.8040 81 -43.7056 82 -44.9130 83 -43.7056 84 -44.9130 85 -43.3889 86 -43.8207 87 -43.3889 88 -43.8207 89 -45.5503 90 -43.3097 91 -45.5503 92 -43.3097 93 -45.4085 94 -43.0852 95 -45.4085 96 -43.0852 E-fermi : -1.9243 XC(G=0): -4.3642 alpha+bet : -3.1374 Fermi energy: -1.9243427406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3092 2.00000 2 -28.2928 2.00000 3 -26.4137 2.00000 4 -26.4051 2.00000 5 -25.6739 2.00000 6 -25.6073 2.00000 7 -25.5431 2.00000 8 -25.4354 2.00000 9 -25.1533 2.00000 10 -25.0724 2.00000 11 -24.9634 2.00000 12 -24.9590 2.00000 13 -24.5365 2.00000 14 -24.5272 2.00000 15 -24.5254 2.00000 16 -24.5076 2.00000 17 -24.1395 2.00000 18 -24.1251 2.00000 19 -24.1183 2.00000 20 -24.1046 2.00000 21 -23.9865 2.00000 22 -23.9202 2.00000 23 -23.4418 2.00000 24 -23.4201 2.00000 25 -23.1910 2.00000 26 -23.1797 2.00000 27 -22.1451 2.00000 28 -22.1245 2.00000 29 -21.8378 2.00000 30 -21.8298 2.00000 31 -21.5833 2.00000 32 -21.4925 2.00000 33 -21.2485 2.00000 34 -21.1618 2.00000 35 -20.4250 2.00000 36 -20.4035 2.00000 37 -20.3658 2.00000 38 -20.3300 2.00000 39 -20.1815 2.00000 40 -20.0845 2.00000 41 -14.6815 2.00000 42 -14.3005 2.00000 43 -14.2222 2.00000 44 -14.2028 2.00000 45 -13.7419 2.00000 46 -13.4736 2.00000 47 -13.3733 2.00000 48 -13.2658 2.00000 49 -13.1515 2.00000 50 -12.9315 2.00000 51 -12.9072 2.00000 52 -12.6686 2.00000 53 -12.5850 2.00000 54 -12.5297 2.00000 55 -11.8167 2.00000 56 -11.6671 2.00000 57 -11.6194 2.00000 58 -11.4480 2.00000 59 -11.4096 2.00000 60 -11.4056 2.00000 61 -11.2758 2.00000 62 -11.2445 2.00000 63 -11.1171 2.00000 64 -10.9913 2.00000 65 -10.8741 2.00000 66 -10.8320 2.00000 67 -10.6085 2.00000 68 -10.5656 2.00000 69 -10.5592 2.00000 70 -10.4350 2.00000 71 -10.1648 2.00000 72 -10.1371 2.00000 73 -9.9990 2.00000 74 -9.9578 2.00000 75 -9.9361 2.00000 76 -9.9023 2.00000 77 -9.8847 2.00000 78 -9.7732 2.00000 79 -9.6002 2.00000 80 -9.5922 2.00000 81 -9.5796 2.00000 82 -9.4937 2.00000 83 -9.4577 2.00000 84 -9.4117 2.00000 85 -9.1863 2.00000 86 -8.6974 2.00000 87 -8.6895 2.00000 88 -8.5821 2.00000 89 -8.5601 2.00000 90 -8.4558 2.00000 91 -8.4510 2.00000 92 -8.3173 2.00000 93 -8.2391 2.00000 94 -8.1913 2.00000 95 -8.1720 2.00000 96 -8.1536 2.00000 97 -8.1143 2.00000 98 -8.0037 2.00000 99 -7.9313 2.00000 100 -7.8655 2.00000 101 -7.8237 2.00000 102 -7.7819 2.00000 103 -7.7800 2.00000 104 -7.6968 2.00000 105 -7.6852 2.00000 106 -7.6635 2.00000 107 -7.6277 2.00000 108 -7.6246 2.00000 109 -7.5794 2.00000 110 -7.5251 2.00000 111 -7.5011 2.00000 112 -7.4448 2.00000 113 -7.3805 2.00000 114 -7.3093 2.00000 115 -7.0733 2.00000 116 -6.9279 2.00000 117 -6.8609 2.00000 118 -6.8216 2.00000 119 -6.7207 2.00000 120 -6.7057 2.00000 121 -6.6850 2.00000 122 -6.6487 2.00000 123 -6.5516 2.00000 124 -6.4281 2.00000 125 -6.3000 2.00000 126 -6.1252 2.00000 127 -6.0435 2.00000 128 -6.0213 2.00000 129 -5.9247 2.00000 130 -5.9026 2.00000 131 -5.8600 2.00000 132 -5.8027 2.00000 133 -5.5359 2.00000 134 -5.4745 2.00000 135 -5.2909 2.00000 136 -5.2700 2.00000 137 -4.9472 2.00000 138 -4.9053 2.00000 139 -4.8292 2.00000 140 -4.6530 2.00000 141 -4.5795 2.00000 142 -4.4255 2.00000 143 -4.4073 2.00000 144 -4.3846 2.00000 145 -4.2396 2.00000 146 -4.2150 2.00000 147 -3.9912 2.00000 148 -3.9483 2.00000 149 -3.8558 2.00000 150 -3.8441 2.00000 151 -3.7538 2.00000 152 -3.7429 2.00000 153 -3.4476 2.00000 154 -3.4027 2.00000 155 -2.5164 2.00000 156 -2.4317 2.00000 157 -2.2710 2.00000 158 -2.1902 2.00000 159 -1.9894 1.93421 160 -1.9601 1.68751 161 -1.9544 1.60473 162 -0.8567 0.00000 163 -0.0262 0.00000 164 -0.0043 0.00000 165 0.6508 0.00000 166 0.9611 0.00000 167 1.2500 0.00000 168 1.4744 0.00000 169 1.5987 0.00000 170 1.6969 0.00000 171 1.9433 0.00000 172 2.0224 0.00000 173 2.2284 0.00000 174 2.4058 0.00000 175 2.4662 0.00000 176 2.6998 0.00000 177 2.7072 0.00000 178 2.8243 0.00000 179 2.9878 0.00000 180 3.0241 0.00000 181 3.0579 0.00000 182 3.0924 0.00000 183 3.0974 0.00000 184 3.2671 0.00000 185 3.3539 0.00000 186 3.4190 0.00000 187 3.5917 0.00000 188 3.6298 0.00000 189 3.7126 0.00000 190 3.7797 0.00000 191 3.8204 0.00000 192 3.9442 0.00000 193 3.9842 0.00000 194 4.0260 0.00000 195 4.1704 0.00000 196 4.2029 0.00000 197 4.2481 0.00000 198 4.2602 0.00000 199 4.3875 0.00000 200 4.4569 0.00000 201 4.5411 0.00000 202 4.7716 0.00000 203 4.8020 0.00000 204 4.8490 0.00000 205 4.8516 0.00000 206 4.9125 0.00000 207 5.1339 0.00000 208 5.1408 0.00000 209 5.2863 0.00000 210 5.2961 0.00000 211 5.3743 0.00000 212 5.3792 0.00000 213 5.4012 0.00000 214 5.5146 0.00000 215 5.6308 0.00000 216 5.6541 0.00000 217 5.6562 0.00000 218 5.6609 0.00000 219 5.7578 0.00000 220 5.7629 0.00000 221 5.8093 0.00000 222 5.8240 0.00000 223 5.8622 0.00000 224 5.8775 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3030 2.00000 2 -28.2947 2.00000 3 -26.4114 2.00000 4 -26.4070 2.00000 5 -25.6641 2.00000 6 -25.6356 2.00000 7 -25.5040 2.00000 8 -25.4551 2.00000 9 -25.1344 2.00000 10 -25.0910 2.00000 11 -24.9807 2.00000 12 -24.9778 2.00000 13 -24.5752 2.00000 14 -24.5680 2.00000 15 -24.5205 2.00000 16 -24.5115 2.00000 17 -24.1650 2.00000 18 -24.1557 2.00000 19 -24.0545 2.00000 20 -24.0389 2.00000 21 -23.9461 2.00000 22 -23.9014 2.00000 23 -23.4410 2.00000 24 -23.4301 2.00000 25 -23.1858 2.00000 26 -23.1798 2.00000 27 -22.1376 2.00000 28 -22.1267 2.00000 29 -21.8588 2.00000 30 -21.8528 2.00000 31 -21.5428 2.00000 32 -21.4959 2.00000 33 -21.2238 2.00000 34 -21.1836 2.00000 35 -20.4120 2.00000 36 -20.4023 2.00000 37 -20.3728 2.00000 38 -20.3535 2.00000 39 -20.1499 2.00000 40 -20.1021 2.00000 41 -14.6625 2.00000 42 -14.4977 2.00000 43 -14.2178 2.00000 44 -14.2082 2.00000 45 -13.6979 2.00000 46 -13.5738 2.00000 47 -13.3603 2.00000 48 -13.3000 2.00000 49 -13.0893 2.00000 50 -12.9800 2.00000 51 -12.8290 2.00000 52 -12.8232 2.00000 53 -12.5808 2.00000 54 -12.4662 2.00000 55 -11.7731 2.00000 56 -11.7611 2.00000 57 -11.4688 2.00000 58 -11.4545 2.00000 59 -11.3617 2.00000 60 -11.3060 2.00000 61 -11.1702 2.00000 62 -11.1621 2.00000 63 -11.0185 2.00000 64 -10.9641 2.00000 65 -10.8101 2.00000 66 -10.7902 2.00000 67 -10.6854 2.00000 68 -10.6771 2.00000 69 -10.5862 2.00000 70 -10.5042 2.00000 71 -10.1808 2.00000 72 -10.1431 2.00000 73 -9.9412 2.00000 74 -9.9385 2.00000 75 -9.9257 2.00000 76 -9.8539 2.00000 77 -9.7939 2.00000 78 -9.7600 2.00000 79 -9.7149 2.00000 80 -9.6277 2.00000 81 -9.5588 2.00000 82 -9.4710 2.00000 83 -9.4590 2.00000 84 -9.3751 2.00000 85 -9.1523 2.00000 86 -8.8628 2.00000 87 -8.6623 2.00000 88 -8.5894 2.00000 89 -8.5578 2.00000 90 -8.4856 2.00000 91 -8.4367 2.00000 92 -8.3410 2.00000 93 -8.2424 2.00000 94 -8.1754 2.00000 95 -8.0988 2.00000 96 -8.0984 2.00000 97 -8.0693 2.00000 98 -8.0205 2.00000 99 -7.9753 2.00000 100 -7.9319 2.00000 101 -7.8872 2.00000 102 -7.8862 2.00000 103 -7.7891 2.00000 104 -7.7650 2.00000 105 -7.7206 2.00000 106 -7.6587 2.00000 107 -7.6019 2.00000 108 -7.5662 2.00000 109 -7.5537 2.00000 110 -7.4881 2.00000 111 -7.4818 2.00000 112 -7.4715 2.00000 113 -7.4269 2.00000 114 -7.3711 2.00000 115 -7.0049 2.00000 116 -6.9538 2.00000 117 -6.8527 2.00000 118 -6.8326 2.00000 119 -6.7372 2.00000 120 -6.6897 2.00000 121 -6.6869 2.00000 122 -6.6547 2.00000 123 -6.4352 2.00000 124 -6.4040 2.00000 125 -6.2378 2.00000 126 -6.1721 2.00000 127 -6.1217 2.00000 128 -6.0736 2.00000 129 -5.9209 2.00000 130 -5.9203 2.00000 131 -5.8809 2.00000 132 -5.8770 2.00000 133 -5.5612 2.00000 134 -5.5124 2.00000 135 -5.2755 2.00000 136 -5.2549 2.00000 137 -4.9685 2.00000 138 -4.9337 2.00000 139 -4.8238 2.00000 140 -4.7655 2.00000 141 -4.5084 2.00000 142 -4.4390 2.00000 143 -4.3762 2.00000 144 -4.3424 2.00000 145 -4.2644 2.00000 146 -4.2615 2.00000 147 -3.9761 2.00000 148 -3.9647 2.00000 149 -3.8410 2.00000 150 -3.8362 2.00000 151 -3.7599 2.00000 152 -3.7579 2.00000 153 -3.4298 2.00000 154 -3.4054 2.00000 155 -2.4880 2.00000 156 -2.4464 2.00000 157 -2.2471 2.00000 158 -2.2079 2.00000 159 -1.9879 1.92761 160 -1.9732 1.83284 161 -1.6047 0.00000 162 -0.8637 0.00000 163 -0.1556 0.00000 164 0.2783 0.00000 165 0.3228 0.00000 166 0.6509 0.00000 167 1.0325 0.00000 168 1.3639 0.00000 169 1.4176 0.00000 170 1.9996 0.00000 171 2.0633 0.00000 172 2.2536 0.00000 173 2.3499 0.00000 174 2.6019 0.00000 175 2.6082 0.00000 176 2.6785 0.00000 177 2.7630 0.00000 178 2.8219 0.00000 179 3.0064 0.00000 180 3.0409 0.00000 181 3.0782 0.00000 182 3.2084 0.00000 183 3.2097 0.00000 184 3.3509 0.00000 185 3.3822 0.00000 186 3.4538 0.00000 187 3.4842 0.00000 188 3.6287 0.00000 189 3.6643 0.00000 190 3.7423 0.00000 191 3.8350 0.00000 192 3.8705 0.00000 193 4.0091 0.00000 194 4.0360 0.00000 195 4.1609 0.00000 196 4.3071 0.00000 197 4.3128 0.00000 198 4.3717 0.00000 199 4.4310 0.00000 200 4.5510 0.00000 201 4.5521 0.00000 202 4.6178 0.00000 203 4.7227 0.00000 204 4.7282 0.00000 205 4.8309 0.00000 206 4.9582 0.00000 207 5.0022 0.00000 208 5.0831 0.00000 209 5.1569 0.00000 210 5.2348 0.00000 211 5.3389 0.00000 212 5.3974 0.00000 213 5.4058 0.00000 214 5.4689 0.00000 215 5.5108 0.00000 216 5.5740 0.00000 217 5.6754 0.00000 218 5.7012 0.00000 219 5.7615 0.00000 220 5.7699 0.00000 221 5.8750 0.00000 222 5.9079 0.00000 223 5.9688 0.00000 224 6.0079 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3010 2.00000 2 -28.3010 2.00000 3 -26.4094 2.00000 4 -26.4094 2.00000 5 -25.6506 2.00000 6 -25.6506 2.00000 7 -25.4830 2.00000 8 -25.4830 2.00000 9 -25.0990 2.00000 10 -25.0990 2.00000 11 -24.9729 2.00000 12 -24.9729 2.00000 13 -24.5322 2.00000 14 -24.5322 2.00000 15 -24.5168 2.00000 16 -24.5165 2.00000 17 -24.1342 2.00000 18 -24.1342 2.00000 19 -24.1116 2.00000 20 -24.1116 2.00000 21 -23.9482 2.00000 22 -23.9482 2.00000 23 -23.4315 2.00000 24 -23.4315 2.00000 25 -23.1859 2.00000 26 -23.1859 2.00000 27 -22.1357 2.00000 28 -22.1355 2.00000 29 -21.8341 2.00000 30 -21.8339 2.00000 31 -21.5363 2.00000 32 -21.5363 2.00000 33 -21.2088 2.00000 34 -21.2088 2.00000 35 -20.4119 2.00000 36 -20.4118 2.00000 37 -20.3481 2.00000 38 -20.3480 2.00000 39 -20.1322 2.00000 40 -20.1319 2.00000 41 -14.5347 2.00000 42 -14.5347 2.00000 43 -14.2131 2.00000 44 -14.2131 2.00000 45 -13.5461 2.00000 46 -13.5461 2.00000 47 -13.3120 2.00000 48 -13.3120 2.00000 49 -12.9981 2.00000 50 -12.9981 2.00000 51 -12.8608 2.00000 52 -12.8608 2.00000 53 -12.6062 2.00000 54 -12.6062 2.00000 55 -11.6356 2.00000 56 -11.6356 2.00000 57 -11.5517 2.00000 58 -11.5517 2.00000 59 -11.4412 2.00000 60 -11.4412 2.00000 61 -11.2792 2.00000 62 -11.2792 2.00000 63 -10.9762 2.00000 64 -10.9762 2.00000 65 -10.7651 2.00000 66 -10.7650 2.00000 67 -10.7074 2.00000 68 -10.7073 2.00000 69 -10.6184 2.00000 70 -10.6184 2.00000 71 -10.1271 2.00000 72 -10.1271 2.00000 73 -9.9773 2.00000 74 -9.9772 2.00000 75 -9.9059 2.00000 76 -9.9058 2.00000 77 -9.6732 2.00000 78 -9.6731 2.00000 79 -9.6145 2.00000 80 -9.6144 2.00000 81 -9.6008 2.00000 82 -9.6008 2.00000 83 -9.4563 2.00000 84 -9.4563 2.00000 85 -9.0148 2.00000 86 -9.0147 2.00000 87 -8.6083 2.00000 88 -8.6083 2.00000 89 -8.4876 2.00000 90 -8.4876 2.00000 91 -8.3226 2.00000 92 -8.3226 2.00000 93 -8.2818 2.00000 94 -8.2818 2.00000 95 -8.1265 2.00000 96 -8.1265 2.00000 97 -8.0321 2.00000 98 -8.0320 2.00000 99 -7.9128 2.00000 100 -7.9127 2.00000 101 -7.8202 2.00000 102 -7.8202 2.00000 103 -7.7218 2.00000 104 -7.7218 2.00000 105 -7.6461 2.00000 106 -7.6461 2.00000 107 -7.6016 2.00000 108 -7.6015 2.00000 109 -7.5611 2.00000 110 -7.5610 2.00000 111 -7.4746 2.00000 112 -7.4746 2.00000 113 -7.3862 2.00000 114 -7.3862 2.00000 115 -7.0686 2.00000 116 -7.0684 2.00000 117 -6.8366 2.00000 118 -6.8366 2.00000 119 -6.7205 2.00000 120 -6.7205 2.00000 121 -6.6703 2.00000 122 -6.6703 2.00000 123 -6.4516 2.00000 124 -6.4516 2.00000 125 -6.1690 2.00000 126 -6.1690 2.00000 127 -6.0631 2.00000 128 -6.0631 2.00000 129 -5.9134 2.00000 130 -5.9134 2.00000 131 -5.8314 2.00000 132 -5.8314 2.00000 133 -5.4976 2.00000 134 -5.4976 2.00000 135 -5.2898 2.00000 136 -5.2897 2.00000 137 -4.9263 2.00000 138 -4.9262 2.00000 139 -4.7182 2.00000 140 -4.7181 2.00000 141 -4.4959 2.00000 142 -4.4958 2.00000 143 -4.4012 2.00000 144 -4.4012 2.00000 145 -4.2576 2.00000 146 -4.2576 2.00000 147 -3.9674 2.00000 148 -3.9674 2.00000 149 -3.8312 2.00000 150 -3.8311 2.00000 151 -3.7692 2.00000 152 -3.7690 2.00000 153 -3.4222 2.00000 154 -3.4222 2.00000 155 -2.4698 2.00000 156 -2.4697 2.00000 157 -2.2304 2.00000 158 -2.2303 2.00000 159 -1.9776 1.86795 160 -1.9775 1.86750 161 -1.5638 0.00000 162 -1.5638 0.00000 163 0.3962 0.00000 164 0.3962 0.00000 165 0.7846 0.00000 166 0.7846 0.00000 167 1.2638 0.00000 168 1.2638 0.00000 169 1.4479 0.00000 170 1.4479 0.00000 171 1.7774 0.00000 172 1.7774 0.00000 173 2.3924 0.00000 174 2.3924 0.00000 175 2.6104 0.00000 176 2.6104 0.00000 177 2.8240 0.00000 178 2.8240 0.00000 179 3.0065 0.00000 180 3.0065 0.00000 181 3.1147 0.00000 182 3.1147 0.00000 183 3.2180 0.00000 184 3.2180 0.00000 185 3.4839 0.00000 186 3.4839 0.00000 187 3.5960 0.00000 188 3.5960 0.00000 189 3.7462 0.00000 190 3.7462 0.00000 191 3.8846 0.00000 192 3.8846 0.00000 193 4.0963 0.00000 194 4.0963 0.00000 195 4.2620 0.00000 196 4.2620 0.00000 197 4.3496 0.00000 198 4.3496 0.00000 199 4.4900 0.00000 200 4.4900 0.00000 201 4.6114 0.00000 202 4.6115 0.00000 203 4.7389 0.00000 204 4.7389 0.00000 205 4.8462 0.00000 206 4.8463 0.00000 207 5.0502 0.00000 208 5.0502 0.00000 209 5.1753 0.00000 210 5.1753 0.00000 211 5.2514 0.00000 212 5.2515 0.00000 213 5.3526 0.00000 214 5.3526 0.00000 215 5.5070 0.00000 216 5.5071 0.00000 217 5.6552 0.00000 218 5.6552 0.00000 219 5.6842 0.00000 220 5.6842 0.00000 221 5.8252 0.00000 222 5.8252 0.00000 223 5.9414 0.00000 224 5.9415 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2999 2.00000 2 -28.2978 2.00000 3 -26.4095 2.00000 4 -26.4088 2.00000 5 -25.6785 2.00000 6 -25.6107 2.00000 7 -25.5201 2.00000 8 -25.4586 2.00000 9 -25.1198 2.00000 10 -25.0689 2.00000 11 -25.0264 2.00000 12 -24.9515 2.00000 13 -24.5900 2.00000 14 -24.5658 2.00000 15 -24.5163 2.00000 16 -24.5157 2.00000 17 -24.1603 2.00000 18 -24.1589 2.00000 19 -24.0674 2.00000 20 -24.0185 2.00000 21 -23.9486 2.00000 22 -23.9035 2.00000 23 -23.4380 2.00000 24 -23.4329 2.00000 25 -23.1887 2.00000 26 -23.1772 2.00000 27 -22.1342 2.00000 28 -22.1308 2.00000 29 -21.8631 2.00000 30 -21.8518 2.00000 31 -21.5349 2.00000 32 -21.4926 2.00000 33 -21.2377 2.00000 34 -21.1769 2.00000 35 -20.4155 2.00000 36 -20.4006 2.00000 37 -20.3673 2.00000 38 -20.3601 2.00000 39 -20.1420 2.00000 40 -20.1072 2.00000 41 -14.6647 2.00000 42 -14.4995 2.00000 43 -14.2212 2.00000 44 -14.2067 2.00000 45 -13.7650 2.00000 46 -13.4178 2.00000 47 -13.3484 2.00000 48 -13.3237 2.00000 49 -13.0915 2.00000 50 -12.9870 2.00000 51 -12.8761 2.00000 52 -12.8392 2.00000 53 -12.5695 2.00000 54 -12.5548 2.00000 55 -11.6917 2.00000 56 -11.5898 2.00000 57 -11.5352 2.00000 58 -11.5174 2.00000 59 -11.4320 2.00000 60 -11.2990 2.00000 61 -11.1789 2.00000 62 -11.1633 2.00000 63 -10.9670 2.00000 64 -10.9573 2.00000 65 -10.8245 2.00000 66 -10.7780 2.00000 67 -10.6778 2.00000 68 -10.6592 2.00000 69 -10.6432 2.00000 70 -10.5349 2.00000 71 -10.1510 2.00000 72 -10.1045 2.00000 73 -9.9662 2.00000 74 -9.9372 2.00000 75 -9.9179 2.00000 76 -9.8745 2.00000 77 -9.7809 2.00000 78 -9.7289 2.00000 79 -9.7201 2.00000 80 -9.6075 2.00000 81 -9.5680 2.00000 82 -9.5186 2.00000 83 -9.4500 2.00000 84 -9.3512 2.00000 85 -9.0836 2.00000 86 -9.0589 2.00000 87 -8.6790 2.00000 88 -8.5672 2.00000 89 -8.5242 2.00000 90 -8.4918 2.00000 91 -8.4102 2.00000 92 -8.3757 2.00000 93 -8.2107 2.00000 94 -8.1791 2.00000 95 -8.1642 2.00000 96 -8.0746 2.00000 97 -8.0534 2.00000 98 -8.0191 2.00000 99 -7.9834 2.00000 100 -7.9142 2.00000 101 -7.8570 2.00000 102 -7.8475 2.00000 103 -7.7418 2.00000 104 -7.7326 2.00000 105 -7.6738 2.00000 106 -7.6441 2.00000 107 -7.5897 2.00000 108 -7.5661 2.00000 109 -7.5661 2.00000 110 -7.5320 2.00000 111 -7.4758 2.00000 112 -7.4461 2.00000 113 -7.4120 2.00000 114 -7.4063 2.00000 115 -7.1209 2.00000 116 -7.0298 2.00000 117 -6.9044 2.00000 118 -6.7817 2.00000 119 -6.7222 2.00000 120 -6.7156 2.00000 121 -6.6683 2.00000 122 -6.6253 2.00000 123 -6.4566 2.00000 124 -6.3096 2.00000 125 -6.2216 2.00000 126 -6.1953 2.00000 127 -6.1527 2.00000 128 -6.1075 2.00000 129 -5.9332 2.00000 130 -5.9179 2.00000 131 -5.8727 2.00000 132 -5.8701 2.00000 133 -5.5932 2.00000 134 -5.4602 2.00000 135 -5.2657 2.00000 136 -5.2526 2.00000 137 -4.9605 2.00000 138 -4.9361 2.00000 139 -4.8339 2.00000 140 -4.7447 2.00000 141 -4.4882 2.00000 142 -4.4730 2.00000 143 -4.3901 2.00000 144 -4.3472 2.00000 145 -4.2580 2.00000 146 -4.2552 2.00000 147 -3.9778 2.00000 148 -3.9568 2.00000 149 -3.8586 2.00000 150 -3.8215 2.00000 151 -3.7841 2.00000 152 -3.7497 2.00000 153 -3.4248 2.00000 154 -3.4032 2.00000 155 -2.5045 2.00000 156 -2.4412 2.00000 157 -2.2447 2.00000 158 -2.2008 2.00000 159 -1.9819 1.89642 160 -1.9768 1.86218 161 -1.2725 0.00000 162 -1.2701 0.00000 163 -0.2297 0.00000 164 -0.0860 0.00000 165 0.7586 0.00000 166 0.8700 0.00000 167 1.1869 0.00000 168 1.5364 0.00000 169 1.6667 0.00000 170 1.7221 0.00000 171 1.9125 0.00000 172 1.9709 0.00000 173 2.4362 0.00000 174 2.5202 0.00000 175 2.5697 0.00000 176 2.6371 0.00000 177 2.7282 0.00000 178 2.7779 0.00000 179 2.8925 0.00000 180 3.0098 0.00000 181 3.1478 0.00000 182 3.2377 0.00000 183 3.2850 0.00000 184 3.3162 0.00000 185 3.3544 0.00000 186 3.3616 0.00000 187 3.5500 0.00000 188 3.5838 0.00000 189 3.6340 0.00000 190 3.7547 0.00000 191 3.8757 0.00000 192 3.8767 0.00000 193 3.9796 0.00000 194 4.0895 0.00000 195 4.1769 0.00000 196 4.2099 0.00000 197 4.3025 0.00000 198 4.3550 0.00000 199 4.4785 0.00000 200 4.5534 0.00000 201 4.6829 0.00000 202 4.7085 0.00000 203 4.8091 0.00000 204 4.8218 0.00000 205 4.9129 0.00000 206 5.0189 0.00000 207 5.0347 0.00000 208 5.0783 0.00000 209 5.1406 0.00000 210 5.1557 0.00000 211 5.2763 0.00000 212 5.3446 0.00000 213 5.4736 0.00000 214 5.4909 0.00000 215 5.5393 0.00000 216 5.5714 0.00000 217 5.5904 0.00000 218 5.6291 0.00000 219 5.6637 0.00000 220 5.7358 0.00000 221 5.7852 0.00000 222 5.8647 0.00000 223 5.8876 0.00000 224 5.9729 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.953 0.002 0.010 -0.006 0.004 0.022 -0.013 0.000 0.002 6.915 0.001 -0.000 10.348 0.001 -0.001 0.002 0.010 0.001 6.916 0.001 0.001 10.349 0.002 -0.001 -0.006 -0.000 0.001 6.915 -0.001 0.002 10.347 0.001 0.004 10.348 0.001 -0.001 14.565 0.002 -0.001 0.006 0.022 0.001 10.349 0.002 0.002 14.567 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.001 0.003 14.563 -0.000 -0.001 -0.004 0.000 0.002 -0.004 0.000 0.003 0.001 0.002 0.006 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.001 -0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.003 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 -0.009 -0.035 0.019 0.001 0.004 -0.003 0.007 0.004 -0.009 -0.014 0.015 -0.041 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.001 0.003 -0.010 -0.000 -0.000 0.002 0.002 0.003 -0.001 -0.007 -0.035 0.001 0.001 0.097 -0.008 -0.000 -0.011 0.001 -0.002 0.002 0.000 0.017 -0.010 0.019 -0.001 0.003 -0.008 0.112 -0.000 0.001 -0.012 -0.009 -0.000 0.009 -0.017 -0.001 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.007 -0.001 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.004 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.003 0.004 0.012 -0.009 0.000 0.003 0.000 0.009 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.014 0.001 -0.001 0.017 -0.017 0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.005 0.015 -0.001 -0.007 -0.010 -0.001 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289658 Edisp (eV): -5.15835 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78110.24930 78085.35541-84645.49512 -161.98683 595.74273 -1.93080 Hartree 82863.48508 83077.73443-77121.18230 -65.52786 289.03344 29.03552 E(xc) -1469.53467 -1470.87925 -1472.33248 -0.64837 1.58164 -0.26132 Local ************************157444.38934 206.29912 -811.27102 -39.32702 n-local -843.55558 -839.23211 -852.40327 -1.12167 3.17165 0.91865 augment 204.93236 213.58643 217.25939 1.28402 -4.87642 0.87986 Kinetic 6037.64425 6150.14880 6219.83550 20.76300 -73.40056 12.03829 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66057 -6.65961 -5.66148 0.06049 0.07776 -0.04912 ------------------------------------------------------------------------------------- Total 2.63898 -1.19310 -2.85178 -0.87810 0.05922 1.30405 in kB 2.27797 -1.02988 -2.46166 -0.75798 0.05112 1.12566 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 -.445E+01 0.148E+03 -.308E+01 0.417E+01 -.149E+03 -.681E+00 0.310E+00 0.117E+01 -.473E-04 -.401E-03 0.242E-02 0.377E+01 -.445E+01 0.148E+03 -.308E+01 0.417E+01 -.149E+03 -.681E+00 0.310E+00 0.117E+01 -.186E-03 0.320E-03 0.246E-02 0.608E+01 -.318E+01 -.280E+03 -.620E+01 0.269E+01 0.278E+03 0.140E+00 0.587E+00 0.132E+01 -.968E-04 0.166E-03 -.293E-02 0.608E+01 -.318E+01 -.280E+03 -.620E+01 0.269E+01 0.278E+03 0.140E+00 0.587E+00 0.132E+01 -.978E-04 0.182E-03 -.292E-02 -.475E+00 -.135E+02 -.285E+03 0.584E+00 0.157E+02 0.280E+03 -.152E+00 -.207E+01 0.484E+01 -.135E-02 -.208E-02 0.272E-02 0.432E+01 0.100E+02 0.989E+03 -.572E+01 -.118E+02 -.995E+03 0.147E+01 0.178E+01 0.610E+01 0.933E-03 -.207E-02 -.258E-02 -.475E+00 -.135E+02 -.285E+03 0.584E+00 0.157E+02 0.280E+03 -.152E+00 -.207E+01 0.484E+01 -.134E-02 -.193E-02 0.285E-02 0.432E+01 0.100E+02 0.989E+03 -.572E+01 -.118E+02 -.995E+03 0.147E+01 0.178E+01 0.610E+01 0.137E-02 -.265E-02 -.541E-02 -.191E+03 0.109E+03 -.221E+03 0.227E+03 -.130E+03 0.214E+03 -.361E+02 0.212E+02 0.646E+01 -.553E-04 0.340E-02 -.844E-03 0.212E+03 -.169E+03 0.108E+04 -.244E+03 0.200E+03 -.109E+04 0.318E+02 -.305E+02 0.123E+02 0.118E-02 -.833E-02 -.103E-01 -.191E+03 0.109E+03 -.221E+03 0.227E+03 -.130E+03 0.214E+03 -.361E+02 0.212E+02 0.646E+01 -.482E-04 0.337E-02 -.104E-02 0.212E+03 -.169E+03 0.108E+04 -.244E+03 0.200E+03 -.109E+04 0.318E+02 -.305E+02 0.123E+02 -.423E-02 -.706E-03 -.952E-02 -.240E+02 -.867E+02 -.838E+03 0.262E+02 0.984E+02 0.872E+03 -.215E+01 -.117E+02 -.342E+02 0.335E-02 -.166E-02 0.389E-02 0.575E+01 0.216E+03 0.127E+04 -.703E+01 -.254E+03 -.131E+04 0.126E+01 0.379E+02 0.380E+02 -.688E-03 -.103E-01 -.716E-02 -.240E+02 -.867E+02 -.838E+03 0.262E+02 0.984E+02 0.872E+03 -.215E+01 -.117E+02 -.342E+02 0.337E-02 -.158E-02 0.393E-02 0.575E+01 0.216E+03 0.127E+04 -.703E+01 -.254E+03 -.131E+04 0.126E+01 0.379E+02 0.380E+02 -.304E-03 -.281E-02 -.108E-02 -.619E+01 -.199E+03 0.707E+02 0.759E+01 0.237E+03 -.103E+03 -.142E+01 -.382E+02 0.324E+02 0.271E-03 0.108E-01 0.123E-01 0.545E+02 0.118E+03 0.504E+03 -.604E+02 -.132E+03 -.475E+03 0.583E+01 0.143E+02 -.298E+02 -.345E-02 -.806E-02 0.818E-02 -.619E+01 -.199E+03 0.707E+02 0.759E+01 0.237E+03 -.103E+03 -.142E+01 -.382E+02 0.324E+02 0.280E-03 0.112E-01 0.123E-01 0.545E+02 0.118E+03 0.504E+03 -.604E+02 -.132E+03 -.475E+03 0.583E+01 0.143E+02 -.298E+02 -.254E-02 -.613E-02 0.375E-02 0.177E+03 0.128E+03 -.194E+03 -.209E+03 -.153E+03 0.184E+03 0.321E+02 0.256E+02 0.101E+02 -.339E-02 0.697E-02 0.117E-02 -.254E+03 -.894E+02 0.103E+04 0.291E+03 0.107E+03 -.103E+04 -.369E+02 -.176E+02 0.639E+01 0.370E-02 -.521E-02 0.423E-03 0.177E+03 0.128E+03 -.194E+03 -.209E+03 -.153E+03 0.184E+03 0.321E+02 0.256E+02 0.101E+02 -.336E-02 0.701E-02 0.139E-02 -.254E+03 -.894E+02 0.103E+04 0.291E+03 0.107E+03 -.103E+04 -.369E+02 -.176E+02 0.639E+01 -.335E-02 -.110E-01 -.552E-03 -.247E+02 -.245E+02 0.236E+03 0.138E+02 0.271E+02 -.274E+03 0.110E+02 -.257E+01 0.388E+02 0.785E-02 0.168E-02 0.110E-01 0.293E+02 0.375E+02 0.562E+03 -.244E+02 -.471E+02 -.533E+03 -.490E+01 0.971E+01 -.282E+02 -.128E-01 -.402E-02 0.740E-02 -.247E+02 -.245E+02 0.236E+03 0.138E+02 0.271E+02 -.274E+03 0.110E+02 -.257E+01 0.388E+02 0.819E-02 0.239E-02 0.105E-01 0.293E+02 0.375E+02 0.562E+03 -.244E+02 -.471E+02 -.533E+03 -.490E+01 0.971E+01 -.282E+02 -.137E-01 -.624E-03 0.748E-02 -.285E+02 0.440E+02 0.755E+02 0.657E+02 -.642E+02 -.723E+02 -.372E+02 0.202E+02 -.316E+01 -.327E-02 -.161E-02 0.780E-02 0.502E+02 -.598E+02 0.785E+03 -.772E+02 0.707E+02 -.777E+03 0.270E+02 -.109E+02 -.817E+01 0.867E-02 0.125E-01 0.630E-03 -.285E+02 0.440E+02 0.755E+02 0.657E+02 -.642E+02 -.723E+02 -.372E+02 0.202E+02 -.316E+01 -.331E-02 -.236E-02 0.790E-02 0.502E+02 -.598E+02 0.785E+03 -.772E+02 0.707E+02 -.777E+03 0.270E+02 -.109E+02 -.817E+01 0.739E-02 0.827E-02 0.754E-03 0.431E+02 -.182E+02 0.208E+03 -.653E+02 0.345E+02 -.182E+03 0.221E+02 -.162E+02 -.254E+02 0.209E-02 -.662E-03 0.941E-02 -.475E+02 -.549E+01 0.498E+03 0.331E+02 -.115E+02 -.474E+03 0.143E+02 0.171E+02 -.248E+02 -.297E-03 0.524E-02 0.126E-02 0.431E+02 -.182E+02 0.208E+03 -.653E+02 0.345E+02 -.182E+03 0.221E+02 -.162E+02 -.254E+02 0.208E-02 0.309E-03 0.110E-01 -.475E+02 -.549E+01 0.498E+03 0.331E+02 -.115E+02 -.474E+03 0.143E+02 0.171E+02 -.248E+02 -.162E-02 0.582E-02 -.113E-02 0.432E+01 -.756E+01 -.753E+03 -.208E+02 0.106E+02 0.780E+03 0.164E+02 -.299E+01 -.275E+02 0.378E-02 0.614E-02 -.717E-02 -.662E+01 0.223E+01 -.108E+04 -.363E+01 0.284E+02 0.110E+04 0.103E+02 -.306E+02 -.197E+02 0.991E-02 -.501E-02 -.211E-01 0.432E+01 -.756E+01 -.753E+03 -.208E+02 0.106E+02 0.780E+03 0.164E+02 -.299E+01 -.275E+02 0.375E-02 0.617E-02 -.721E-02 -.662E+01 0.223E+01 -.108E+04 -.363E+01 0.284E+02 0.110E+04 0.103E+02 -.306E+02 -.197E+02 0.991E-02 -.499E-02 -.211E-01 0.113E+02 -.519E+01 -.774E+03 0.428E+01 0.771E+01 0.803E+03 -.156E+02 -.247E+01 -.286E+02 -.721E-02 -.135E-02 0.568E-02 -.272E+02 0.555E+01 -.104E+04 0.618E+02 0.601E+01 0.105E+04 -.346E+02 -.116E+02 -.167E+01 -.711E-02 -.147E-02 -.722E-03 0.113E+02 -.519E+01 -.774E+03 0.428E+01 0.771E+01 0.803E+03 -.156E+02 -.247E+01 -.286E+02 -.724E-02 -.141E-02 0.575E-02 -.272E+02 0.555E+01 -.104E+04 0.618E+02 0.601E+01 0.105E+04 -.346E+02 -.116E+02 -.167E+01 -.711E-02 -.149E-02 -.732E-03 0.126E+02 -.532E+02 -.108E+04 -.106E+02 0.729E+02 0.104E+04 -.193E+01 -.198E+02 0.379E+02 0.809E-02 0.112E-02 0.278E-02 0.953E+01 0.732E+01 -.453E+03 -.933E+01 -.296E+01 0.483E+03 -.243E+00 -.438E+01 -.296E+02 -.632E-02 -.459E-02 -.911E-02 0.126E+02 -.532E+02 -.108E+04 -.106E+02 0.729E+02 0.104E+04 -.193E+01 -.198E+02 0.379E+02 0.809E-02 0.111E-02 0.279E-02 0.953E+01 0.732E+01 -.453E+03 -.933E+01 -.296E+01 0.483E+03 -.243E+00 -.438E+01 -.296E+02 -.633E-02 -.470E-02 -.926E-02 0.892E+01 -.435E+02 -.321E+02 -.110E+02 0.488E+02 0.382E+02 0.210E+01 -.524E+01 -.603E+01 0.354E-03 0.224E-03 0.206E-02 0.161E+01 0.196E+02 0.172E+03 0.373E+00 -.229E+02 -.177E+03 -.202E+01 0.326E+01 0.523E+01 -.527E-03 -.275E-03 -.311E-05 0.892E+01 -.435E+02 -.321E+02 -.110E+02 0.488E+02 0.382E+02 0.210E+01 -.524E+01 -.603E+01 0.374E-03 0.273E-03 0.199E-02 0.162E+01 0.196E+02 0.172E+03 0.373E+00 -.229E+02 -.177E+03 -.202E+01 0.326E+01 0.523E+01 -.101E-02 0.478E-03 0.187E-03 -.511E+02 0.351E+02 0.372E+01 0.569E+02 -.401E+02 -.748E+00 -.584E+01 0.502E+01 -.294E+01 0.240E-03 -.579E-04 0.180E-02 0.340E+02 -.205E+02 0.124E+03 -.384E+02 0.252E+02 -.126E+03 0.447E+01 -.477E+01 0.183E+01 -.182E-03 -.874E-03 0.740E-03 -.511E+02 0.351E+02 0.372E+01 0.569E+02 -.401E+02 -.748E+00 -.584E+01 0.502E+01 -.294E+01 0.291E-03 0.680E-04 0.175E-02 0.340E+02 -.205E+02 0.124E+03 -.384E+02 0.252E+02 -.126E+03 0.447E+01 -.477E+01 0.183E+01 -.482E-03 -.913E-05 0.343E-03 0.651E+02 0.296E+02 0.517E+02 -.722E+02 -.328E+02 -.546E+02 0.711E+01 0.325E+01 0.290E+01 0.271E-03 0.196E-03 0.186E-02 -.388E+02 -.232E+02 0.119E+03 0.453E+02 0.269E+02 -.118E+03 -.650E+01 -.364E+01 -.583E+00 0.170E-03 0.250E-03 -.231E-03 0.651E+02 0.296E+02 0.517E+02 -.722E+02 -.328E+02 -.546E+02 0.711E+01 0.325E+01 0.290E+01 0.298E-03 0.307E-04 0.188E-02 -.388E+02 -.232E+02 0.119E+03 0.453E+02 0.269E+02 -.118E+03 -.650E+01 -.364E+01 -.583E+00 -.458E-03 -.496E-03 0.985E-04 0.204E+02 -.572E+02 -.142E+02 -.222E+02 0.647E+02 0.172E+02 0.171E+01 -.749E+01 -.297E+01 -.225E-03 0.239E-04 0.155E-02 -.130E+02 0.273E+02 0.193E+03 0.139E+02 -.332E+02 -.198E+03 -.925E+00 0.594E+01 0.456E+01 0.841E-03 0.835E-03 -.660E-03 0.204E+02 -.572E+02 -.142E+02 -.222E+02 0.647E+02 0.172E+02 0.171E+01 -.749E+01 -.297E+01 -.213E-03 -.368E-04 0.163E-02 -.130E+02 0.273E+02 0.193E+03 0.139E+02 -.332E+02 -.198E+03 -.925E+00 0.594E+01 0.456E+01 0.409E-03 -.219E-03 -.669E-03 -.692E+02 -.287E+01 0.549E+02 0.771E+02 0.226E+01 -.562E+02 -.785E+01 0.506E+00 0.120E+01 -.151E-03 -.103E-03 0.146E-02 0.181E+00 -.499E+01 0.159E+03 -.321E+01 0.560E+01 -.164E+03 0.309E+01 -.664E+00 0.494E+01 0.532E-03 0.212E-03 0.539E-03 -.692E+02 -.287E+01 0.549E+02 0.771E+02 0.226E+01 -.562E+02 -.785E+01 0.506E+00 0.120E+01 -.463E-04 0.670E-04 0.178E-02 0.181E+00 -.499E+01 0.159E+03 -.321E+01 0.560E+01 -.164E+03 0.309E+01 -.664E+00 0.494E+01 0.591E-04 0.123E-03 0.125E-03 0.278E+02 0.362E+02 0.847E+02 -.301E+02 -.409E+02 -.887E+02 0.231E+01 0.463E+01 0.409E+01 0.297E-03 -.375E-04 0.117E-02 -.596E+02 -.409E+02 0.104E+03 0.662E+02 0.453E+02 -.105E+03 -.666E+01 -.444E+01 0.101E+01 -.258E-03 0.358E-03 0.635E-03 0.278E+02 0.362E+02 0.847E+02 -.301E+02 -.409E+02 -.887E+02 0.231E+01 0.463E+01 0.409E+01 0.264E-03 0.118E-03 0.178E-02 -.596E+02 -.409E+02 0.104E+03 0.662E+02 0.453E+02 -.105E+03 -.666E+01 -.444E+01 0.101E+01 -.349E-03 0.207E-03 0.427E-03 0.319E+01 -.163E+02 -.433E+02 -.437E+01 0.203E+02 0.377E+02 0.113E+01 -.392E+01 0.554E+01 0.165E-03 -.133E-03 0.775E-04 0.201E+02 0.794E+02 -.185E+03 -.220E+02 -.877E+02 0.186E+03 0.192E+01 0.813E+01 -.810E+00 0.577E-03 0.310E-04 -.220E-02 0.319E+01 -.163E+02 -.433E+02 -.437E+01 0.203E+02 0.377E+02 0.113E+01 -.392E+01 0.554E+01 0.163E-03 -.123E-03 0.609E-04 0.201E+02 0.794E+02 -.185E+03 -.220E+02 -.877E+02 0.186E+03 0.192E+01 0.813E+01 -.810E+00 0.576E-03 0.322E-04 -.220E-02 -.478E+02 0.174E+02 -.101E+03 0.537E+02 -.217E+02 0.991E+02 -.582E+01 0.427E+01 0.150E+01 0.186E-04 0.348E-03 -.793E-03 -.451E+02 0.459E+01 -.129E+03 0.507E+02 -.422E+01 0.125E+03 -.546E+01 -.313E+00 0.452E+01 -.439E-03 -.393E-03 -.133E-02 -.478E+02 0.174E+02 -.101E+03 0.537E+02 -.217E+02 0.991E+02 -.582E+01 0.427E+01 0.150E+01 0.194E-04 0.359E-03 -.797E-03 -.451E+02 0.459E+01 -.129E+03 0.507E+02 -.422E+01 0.125E+03 -.546E+01 -.313E+00 0.452E+01 -.439E-03 -.387E-03 -.132E-02 0.487E+02 0.188E+02 -.104E+03 -.550E+02 -.230E+02 0.103E+03 0.625E+01 0.404E+01 0.159E+01 -.204E-03 -.147E-04 -.369E-03 0.671E+02 -.189E+02 -.225E+03 -.739E+02 0.206E+02 0.229E+03 0.683E+01 -.174E+01 -.437E+01 0.618E-04 -.755E-04 -.134E-02 0.487E+02 0.188E+02 -.104E+03 -.550E+02 -.230E+02 0.103E+03 0.625E+01 0.404E+01 0.159E+01 -.204E-03 -.261E-04 -.364E-03 0.671E+02 -.189E+02 -.225E+03 -.739E+02 0.206E+02 0.229E+03 0.683E+01 -.174E+01 -.437E+01 0.634E-04 -.776E-04 -.135E-02 -.208E+01 -.224E+02 -.505E+02 0.317E+01 0.269E+02 0.451E+02 -.113E+01 -.444E+01 0.540E+01 -.119E-03 0.697E-03 -.580E-03 0.524E+01 0.453E+02 -.126E+03 -.688E+01 -.509E+02 0.122E+03 0.162E+01 0.564E+01 0.410E+01 -.439E-03 -.554E-03 -.171E-02 -.208E+01 -.224E+02 -.505E+02 0.317E+01 0.269E+02 0.451E+02 -.113E+01 -.444E+01 0.540E+01 -.120E-03 0.685E-03 -.562E-03 0.524E+01 0.453E+02 -.126E+03 -.688E+01 -.509E+02 0.122E+03 0.162E+01 0.564E+01 0.410E+01 -.439E-03 -.553E-03 -.171E-02 0.690E+02 -.262E+01 -.233E+03 -.755E+02 0.263E+01 0.238E+03 0.656E+01 0.153E-01 -.500E+01 0.380E-03 -.168E-03 -.151E-03 0.395E+02 0.625E+00 -.228E+01 -.459E+02 -.932E+00 -.271E+01 0.641E+01 0.266E+00 0.494E+01 0.522E-03 -.277E-04 0.815E-03 0.690E+02 -.262E+01 -.233E+03 -.755E+02 0.263E+01 0.238E+03 0.656E+01 0.153E-01 -.500E+01 0.381E-03 -.169E-03 -.150E-03 0.395E+02 0.625E+00 -.228E+01 -.459E+02 -.932E+00 -.271E+01 0.641E+01 0.266E+00 0.494E+01 0.525E-03 -.498E-04 0.781E-03 -.641E+02 0.266E+02 -.228E+03 0.706E+02 -.298E+02 0.232E+03 -.645E+01 0.326E+01 -.404E+01 -.356E-03 0.640E-03 -.554E-03 -.309E+02 0.155E+02 -.160E+02 0.371E+02 -.175E+02 0.121E+02 -.620E+01 0.203E+01 0.386E+01 -.253E-03 -.225E-03 0.115E-03 -.641E+02 0.266E+02 -.228E+03 0.706E+02 -.298E+02 0.232E+03 -.645E+01 0.326E+01 -.404E+01 -.355E-03 0.640E-03 -.554E-03 -.309E+02 0.155E+02 -.160E+02 0.371E+02 -.175E+02 0.121E+02 -.620E+01 0.203E+01 0.386E+01 -.255E-03 -.207E-03 0.152E-03 ----------------------------------------------------------------------------------------------- 0.302E+01 0.785E+02 0.690E+02 0.320E-12 -.600E-12 0.261E-11 -.301E+01 -.785E+02 -.691E+02 -.625E-02 -.352E-02 0.342E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09146 -0.10770 15.11192 0.030118 0.036325 -0.061253 3.51378 4.84259 15.11192 0.030118 0.036325 -0.061253 6.78826 9.11591 21.20064 0.023989 0.073589 -0.080052 3.18303 4.16561 21.20064 0.023989 0.073589 -0.080052 3.14974 8.06657 18.85793 -0.024666 0.072731 -0.192235 3.86791 1.70081 12.53880 0.063612 -0.052616 0.133795 6.75498 3.11627 18.85793 -0.024666 0.072731 -0.192235 0.26268 6.65110 12.53880 0.063612 -0.052616 0.133795 0.79078 2.30253 18.75534 0.063412 -0.044482 -0.023539 6.42825 7.68306 12.39199 -0.078342 0.077781 -0.061567 4.39602 7.25283 18.75534 0.063412 -0.044482 -0.023539 2.82302 2.73276 12.39199 -0.078342 0.077781 -0.061567 3.08411 8.63134 20.29323 0.092555 0.002185 -0.106424 3.82976 0.66433 11.53606 -0.024544 -0.054798 -0.037522 6.68934 3.68105 20.29323 0.092555 0.002185 -0.106424 0.22452 5.61462 11.53606 -0.024544 -0.054798 -0.037522 3.15153 9.16951 17.91883 -0.033505 0.049603 0.020671 3.65913 1.05026 13.95382 -0.071961 -0.051267 -0.054816 6.75676 4.21922 17.91883 -0.033505 0.049603 0.020671 0.05389 6.00055 13.95382 -0.071961 -0.051267 -0.054816 1.98063 7.14748 18.69071 -0.006086 0.013893 0.113687 5.21840 2.36934 12.62183 0.100571 0.042698 0.044956 5.58587 2.19718 18.69071 -0.006086 0.013893 0.113687 1.61316 7.31963 12.62183 0.100571 0.042698 0.044956 1.37760 0.77836 16.35476 0.042658 -0.024333 0.041672 5.37075 8.96834 14.35206 -0.034506 0.068059 -0.066958 4.98283 5.72865 16.35476 0.042658 -0.024333 0.041672 1.76551 4.01805 14.35206 -0.034506 0.068059 -0.066958 2.25730 4.89714 16.91521 -0.040977 0.028195 0.056853 4.84848 4.80968 13.63186 -0.004636 0.021534 -0.000595 5.86253 -0.05316 16.91521 -0.040977 0.028195 0.056853 1.24324 9.75997 13.63186 -0.004636 0.021534 -0.000595 0.56931 7.85947 15.74376 -0.071207 0.058874 0.119633 6.65115 1.94548 14.71515 -0.054924 0.055091 -0.067945 4.17454 2.90918 15.74376 -0.071207 0.058874 0.119633 3.04592 6.89577 14.71515 -0.054924 0.055091 -0.067945 1.13641 0.53795 20.62026 -0.083194 0.082707 0.055236 1.20314 8.06970 22.03544 0.039124 -0.013285 0.066888 4.74165 5.48825 20.62026 -0.083194 0.082707 0.055236 4.80838 3.11940 22.03544 0.039124 -0.013285 0.066888 1.63146 5.35574 20.61474 -0.043420 0.053865 0.012010 1.95435 2.68688 22.05651 -0.064101 -0.032744 0.071394 5.23670 0.40545 20.61474 -0.043420 0.053865 0.012010 5.55959 7.63718 22.05651 -0.064101 -0.032744 0.071394 3.17286 5.26501 23.07369 0.041141 -0.081199 0.050866 3.25873 3.09066 19.52276 -0.053164 -0.009274 -0.074783 6.77809 0.31472 23.07369 0.041141 -0.081199 0.050866 6.86396 8.04095 19.52276 -0.053164 -0.009274 -0.074783 1.13912 1.38260 17.08282 -0.018999 0.016374 -0.010678 5.69380 8.46227 13.52274 -0.029426 -0.025018 -0.047383 4.74436 6.33290 17.08282 -0.018999 0.016374 -0.010678 2.08856 3.51198 13.52274 -0.029426 -0.025018 -0.047383 2.06549 0.19045 16.72567 -0.019025 -0.002312 0.004403 4.70977 9.68531 14.06546 0.059903 -0.096587 0.044215 5.67072 5.14075 16.72567 -0.019025 -0.002312 0.004403 1.10453 4.73501 14.06546 0.059903 -0.096587 0.044215 1.41169 4.53856 16.58259 0.039590 -0.024807 -0.028928 5.72184 5.28296 13.70585 0.011133 -0.008866 0.049155 5.01692 9.48886 16.58259 0.039590 -0.024807 -0.028928 2.11661 0.33267 13.70585 0.011133 -0.008866 0.049155 2.03450 5.78461 17.26207 -0.012556 0.023420 -0.021077 4.98634 4.01967 13.04021 -0.014440 0.022680 0.060682 5.63974 0.83431 17.26207 -0.012556 0.023420 -0.021077 1.38110 8.96997 13.04021 -0.014440 0.022680 0.060682 1.54059 7.79550 15.58883 -0.005411 -0.076139 -0.100811 6.10525 2.07601 13.83675 0.041812 -0.071042 0.066031 5.14582 2.84520 15.58883 -0.005411 -0.076139 -0.100811 2.50001 7.02631 13.83675 0.041812 -0.071042 0.066031 0.23440 7.14391 15.09490 0.014465 -0.018642 0.011616 0.25030 2.48827 14.58258 0.022425 -0.025784 0.001336 3.83964 2.19361 15.09490 0.014465 -0.018642 0.011616 3.85554 7.43856 14.58258 0.022425 -0.025784 0.001336 0.97666 1.11184 19.80172 -0.066048 0.117368 -0.091419 0.98847 7.12456 22.12104 -0.006613 -0.171328 -0.082275 4.58189 6.06214 19.80172 -0.066048 0.117368 -0.091419 4.59371 2.17426 22.12104 -0.006613 -0.171328 -0.082275 1.92197 9.85936 20.40492 0.110155 -0.008659 -0.083954 1.97253 8.10028 21.38405 0.020515 0.045884 0.096886 5.52720 4.90907 20.40492 0.110155 -0.008659 -0.083954 5.57776 3.14999 21.38405 0.020515 0.045884 0.096886 0.81740 4.83117 20.38986 -0.046644 -0.095431 0.116279 1.14580 2.88600 22.56255 0.046488 -0.020516 -0.083251 4.42264 -0.11912 20.38986 -0.046644 -0.095431 0.116279 4.75104 7.83629 22.56255 0.046488 -0.020516 -0.083251 1.78569 5.98347 19.84124 -0.032677 -0.003694 0.047020 1.70546 1.89580 21.48411 -0.005042 0.047362 0.120335 5.39092 1.03317 19.84124 -0.032677 -0.003694 0.047020 5.31069 6.84610 21.48411 -0.005042 0.047362 0.120335 2.40737 5.24618 23.67985 0.036445 0.019217 -0.028318 2.48569 3.05660 18.91587 -0.021731 -0.020113 -0.029337 6.01261 0.29589 23.67985 0.036445 0.019217 -0.028318 6.09093 8.00690 18.91587 -0.021731 -0.020113 -0.029337 0.31149 -0.07596 23.57351 0.035752 -0.005956 0.055427 0.46538 7.77637 19.01400 0.031984 0.009457 -0.025925 3.91672 4.87433 23.57351 0.035752 -0.005956 0.055427 4.07061 2.82607 19.01400 0.031984 0.009457 -0.025925 ----------------------------------------------------------------------------------- total drift: 0.000415 0.000248 0.016723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2002685620 eV energy without entropy= -504.1791548567 energy(sigma->0) = -504.18971171 d Force = 0.2639796E-01[ 0.161E-01, 0.367E-01] d Energy = 0.2633326E-01 0.647E-04 d Force = 0.2961735E+02[ 0.297E+02, 0.295E+02] d Ewald = 0.2961740E+02-0.506E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026333 1 .order -0.026398 -0.036723 -0.016073 (g-gl).g = 0.995E-01 g.g = 0.999E-01 gl.gl = 0.889E-01 g(Force) = 0.999E-01 g(Stress)= 0.000E+00 ortho =-0.288E-03 gamma = 1.11898 trial = 0.36875 opt step = 0.66587 (harmonic = 0.65578) maximal distance =0.01716793 next E = -504.206710 (d E = -0.03278) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3621549E-02 (-0.6328589E+00) number of electron 319.9999997 magnetization augmentation part 24.2825499 magnetization free energy = -0.499038305571E+03 energy without entropy= -0.499017827468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1280361E-01 (-0.1343753E-01) number of electron 319.9999997 magnetization augmentation part 24.2661565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8435 0.8435 free energy = -0.499051109177E+03 energy without entropy= -0.499029566869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2056105E-02 (-0.6920611E-03) number of electron 319.9999997 magnetization augmentation part 24.3136230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 1.0416 0.2764 free energy = -0.499053165282E+03 energy without entropy= -0.499038918097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3634166E-02 (-0.3244892E-03) number of electron 319.9999997 magnetization augmentation part 24.2705911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0213 1.8908 0.9588 0.2144 free energy = -0.499049531117E+03 energy without entropy= -0.499027973188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5126250E-03 (-0.1943186E-03) number of electron 319.9999997 magnetization augmentation part 24.2801041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.0815 0.8850 0.7480 0.2132 free energy = -0.499049018492E+03 energy without entropy= -0.499028035780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4473422E-03 (-0.5746923E-03) number of electron 319.9999997 magnetization augmentation part 24.2799696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 2.2388 0.9578 0.9578 0.2138 0.1404 free energy = -0.499049465834E+03 energy without entropy= -0.499028828018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4514775E-03 (-0.2838720E-03) number of electron 319.9999997 magnetization augmentation part 24.2800040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9429 2.3306 1.0923 1.0923 0.7903 0.2138 0.1381 free energy = -0.499049014356E+03 energy without entropy= -0.499028020723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6718838E-06 (-0.3797550E-05) number of electron 319.9999997 magnetization augmentation part 24.2800040 magnetization free energy = -0.499049015028E+03 energy without entropy= -0.499028006938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5440 2 -41.5440 3 -44.5143 4 -44.5143 5 -99.8861 6 -96.0597 7 -99.8861 8 -96.0602 9 -79.6374 10 -75.7942 11 -79.6374 12 -75.7945 13 -79.8598 14 -75.4619 15 -79.8598 16 -75.4616 17 -79.1822 18 -76.1504 19 -79.1822 20 -76.1507 21 -79.6378 22 -75.9891 23 -79.6378 24 -75.9887 25 -78.4464 26 -77.0226 27 -78.4464 28 -77.0225 29 -78.7014 30 -76.5701 31 -78.7013 32 -76.5701 33 -77.3583 34 -77.4390 35 -77.3583 36 -77.4391 37 -80.5783 38 -80.7760 39 -80.5783 40 -80.7760 41 -80.3896 42 -80.8996 43 -80.3896 44 -80.8996 45 -81.7356 46 -79.8705 47 -81.7356 48 -79.8705 49 -42.3683 50 -39.7081 51 -42.3683 52 -39.7080 53 -42.2018 54 -40.0118 55 -42.2018 56 -40.0118 57 -42.4456 58 -39.8968 59 -42.4456 60 -39.8969 61 -42.4296 62 -39.7898 63 -42.4296 64 -39.7899 65 -41.1604 66 -39.8120 67 -41.1603 68 -39.8122 69 -40.1404 70 -41.1548 71 -40.1404 72 -41.1549 73 -43.4252 74 -44.6853 75 -43.4252 76 -44.6853 77 -43.8679 78 -43.7401 79 -43.8679 80 -43.7401 81 -43.7455 82 -44.9175 83 -43.7455 84 -44.9175 85 -43.4212 86 -43.8633 87 -43.4212 88 -43.8633 89 -45.5475 90 -43.3233 91 -45.5475 92 -43.3232 93 -45.3960 94 -43.0618 95 -45.3960 96 -43.0618 E-fermi : -1.9209 XC(G=0): -4.3723 alpha+bet : -3.1374 Fermi energy: -1.9209132986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3081 2.00000 2 -28.2917 2.00000 3 -26.4070 2.00000 4 -26.3984 2.00000 5 -25.6784 2.00000 6 -25.6236 2.00000 7 -25.5183 2.00000 8 -25.4203 2.00000 9 -25.1664 2.00000 10 -25.0806 2.00000 11 -24.9883 2.00000 12 -24.9844 2.00000 13 -24.5353 2.00000 14 -24.5278 2.00000 15 -24.5134 2.00000 16 -24.4956 2.00000 17 -24.1645 2.00000 18 -24.1287 2.00000 19 -24.1171 2.00000 20 -24.1128 2.00000 21 -23.9806 2.00000 22 -23.9210 2.00000 23 -23.4302 2.00000 24 -23.4084 2.00000 25 -23.1869 2.00000 26 -23.1760 2.00000 27 -22.1552 2.00000 28 -22.1354 2.00000 29 -21.8468 2.00000 30 -21.8390 2.00000 31 -21.5720 2.00000 32 -21.4835 2.00000 33 -21.2585 2.00000 34 -21.1775 2.00000 35 -20.4345 2.00000 36 -20.4264 2.00000 37 -20.3517 2.00000 38 -20.3128 2.00000 39 -20.1445 2.00000 40 -20.0448 2.00000 41 -14.6890 2.00000 42 -14.3113 2.00000 43 -14.2025 2.00000 44 -14.1832 2.00000 45 -13.7456 2.00000 46 -13.4752 2.00000 47 -13.3829 2.00000 48 -13.2852 2.00000 49 -13.1649 2.00000 50 -12.9221 2.00000 51 -12.9049 2.00000 52 -12.6660 2.00000 53 -12.6095 2.00000 54 -12.5281 2.00000 55 -11.8143 2.00000 56 -11.6703 2.00000 57 -11.6173 2.00000 58 -11.4550 2.00000 59 -11.4145 2.00000 60 -11.4018 2.00000 61 -11.2716 2.00000 62 -11.2406 2.00000 63 -11.1139 2.00000 64 -10.9952 2.00000 65 -10.8723 2.00000 66 -10.8192 2.00000 67 -10.6099 2.00000 68 -10.5576 2.00000 69 -10.5561 2.00000 70 -10.4380 2.00000 71 -10.1659 2.00000 72 -10.1292 2.00000 73 -9.9970 2.00000 74 -9.9660 2.00000 75 -9.9445 2.00000 76 -9.9151 2.00000 77 -9.8824 2.00000 78 -9.7642 2.00000 79 -9.6065 2.00000 80 -9.5945 2.00000 81 -9.5759 2.00000 82 -9.5022 2.00000 83 -9.4675 2.00000 84 -9.4162 2.00000 85 -9.1867 2.00000 86 -8.7000 2.00000 87 -8.6849 2.00000 88 -8.5788 2.00000 89 -8.5573 2.00000 90 -8.4515 2.00000 91 -8.4498 2.00000 92 -8.3122 2.00000 93 -8.2439 2.00000 94 -8.1889 2.00000 95 -8.1755 2.00000 96 -8.1435 2.00000 97 -8.1014 2.00000 98 -8.0130 2.00000 99 -7.9326 2.00000 100 -7.8655 2.00000 101 -7.8257 2.00000 102 -7.7782 2.00000 103 -7.7774 2.00000 104 -7.6916 2.00000 105 -7.6861 2.00000 106 -7.6684 2.00000 107 -7.6311 2.00000 108 -7.6310 2.00000 109 -7.5834 2.00000 110 -7.5293 2.00000 111 -7.5236 2.00000 112 -7.4638 2.00000 113 -7.3812 2.00000 114 -7.3066 2.00000 115 -7.0641 2.00000 116 -6.9157 2.00000 117 -6.8648 2.00000 118 -6.8150 2.00000 119 -6.7156 2.00000 120 -6.7033 2.00000 121 -6.6768 2.00000 122 -6.6551 2.00000 123 -6.5554 2.00000 124 -6.4273 2.00000 125 -6.2914 2.00000 126 -6.1354 2.00000 127 -6.0412 2.00000 128 -6.0348 2.00000 129 -5.9327 2.00000 130 -5.9112 2.00000 131 -5.8671 2.00000 132 -5.8105 2.00000 133 -5.5323 2.00000 134 -5.4713 2.00000 135 -5.2889 2.00000 136 -5.2673 2.00000 137 -4.9479 2.00000 138 -4.9084 2.00000 139 -4.8240 2.00000 140 -4.6466 2.00000 141 -4.5651 2.00000 142 -4.4127 2.00000 143 -4.3954 2.00000 144 -4.3700 2.00000 145 -4.2258 2.00000 146 -4.1997 2.00000 147 -3.9885 2.00000 148 -3.9454 2.00000 149 -3.8505 2.00000 150 -3.8350 2.00000 151 -3.7414 2.00000 152 -3.7308 2.00000 153 -3.4533 2.00000 154 -3.4051 2.00000 155 -2.4932 2.00000 156 -2.4098 2.00000 157 -2.2709 2.00000 158 -2.1878 2.00000 159 -1.9863 1.93573 160 -1.9567 1.68916 161 -1.9493 1.57855 162 -0.8523 0.00000 163 -0.0182 0.00000 164 -0.0121 0.00000 165 0.6535 0.00000 166 0.9584 0.00000 167 1.2554 0.00000 168 1.4780 0.00000 169 1.6065 0.00000 170 1.6954 0.00000 171 1.9490 0.00000 172 2.0091 0.00000 173 2.2291 0.00000 174 2.4015 0.00000 175 2.4635 0.00000 176 2.6973 0.00000 177 2.7023 0.00000 178 2.8189 0.00000 179 2.9757 0.00000 180 3.0019 0.00000 181 3.0398 0.00000 182 3.0806 0.00000 183 3.0919 0.00000 184 3.2622 0.00000 185 3.3403 0.00000 186 3.4081 0.00000 187 3.5774 0.00000 188 3.6234 0.00000 189 3.7086 0.00000 190 3.7713 0.00000 191 3.8194 0.00000 192 3.9277 0.00000 193 3.9771 0.00000 194 4.0235 0.00000 195 4.1610 0.00000 196 4.1894 0.00000 197 4.2473 0.00000 198 4.2627 0.00000 199 4.3860 0.00000 200 4.4544 0.00000 201 4.5324 0.00000 202 4.7623 0.00000 203 4.8000 0.00000 204 4.8422 0.00000 205 4.8484 0.00000 206 4.9043 0.00000 207 5.1306 0.00000 208 5.1394 0.00000 209 5.2754 0.00000 210 5.2837 0.00000 211 5.3636 0.00000 212 5.3778 0.00000 213 5.3976 0.00000 214 5.5094 0.00000 215 5.6292 0.00000 216 5.6435 0.00000 217 5.6436 0.00000 218 5.6528 0.00000 219 5.7473 0.00000 220 5.7596 0.00000 221 5.7949 0.00000 222 5.8192 0.00000 223 5.8574 0.00000 224 5.8633 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3019 2.00000 2 -28.2936 2.00000 3 -26.4046 2.00000 4 -26.4003 2.00000 5 -25.6694 2.00000 6 -25.6445 2.00000 7 -25.4858 2.00000 8 -25.4394 2.00000 9 -25.1477 2.00000 10 -25.1013 2.00000 11 -25.0036 2.00000 12 -25.0017 2.00000 13 -24.5805 2.00000 14 -24.5721 2.00000 15 -24.5084 2.00000 16 -24.4995 2.00000 17 -24.1683 2.00000 18 -24.1584 2.00000 19 -24.0592 2.00000 20 -24.0441 2.00000 21 -23.9476 2.00000 22 -23.9060 2.00000 23 -23.4295 2.00000 24 -23.4185 2.00000 25 -23.1816 2.00000 26 -23.1758 2.00000 27 -22.1479 2.00000 28 -22.1372 2.00000 29 -21.8668 2.00000 30 -21.8612 2.00000 31 -21.5331 2.00000 32 -21.4870 2.00000 33 -21.2356 2.00000 34 -21.1983 2.00000 35 -20.4223 2.00000 36 -20.4214 2.00000 37 -20.3609 2.00000 38 -20.3377 2.00000 39 -20.1116 2.00000 40 -20.0627 2.00000 41 -14.6717 2.00000 42 -14.5088 2.00000 43 -14.1981 2.00000 44 -14.1886 2.00000 45 -13.6991 2.00000 46 -13.5724 2.00000 47 -13.3750 2.00000 48 -13.3170 2.00000 49 -13.0955 2.00000 50 -12.9890 2.00000 51 -12.8369 2.00000 52 -12.8301 2.00000 53 -12.5673 2.00000 54 -12.4705 2.00000 55 -11.7742 2.00000 56 -11.7644 2.00000 57 -11.4658 2.00000 58 -11.4538 2.00000 59 -11.3610 2.00000 60 -11.3018 2.00000 61 -11.1689 2.00000 62 -11.1650 2.00000 63 -11.0150 2.00000 64 -10.9735 2.00000 65 -10.7957 2.00000 66 -10.7909 2.00000 67 -10.6766 2.00000 68 -10.6733 2.00000 69 -10.5852 2.00000 70 -10.5056 2.00000 71 -10.1790 2.00000 72 -10.1341 2.00000 73 -9.9463 2.00000 74 -9.9451 2.00000 75 -9.9311 2.00000 76 -9.8659 2.00000 77 -9.7973 2.00000 78 -9.7646 2.00000 79 -9.7072 2.00000 80 -9.6227 2.00000 81 -9.5649 2.00000 82 -9.4794 2.00000 83 -9.4645 2.00000 84 -9.3797 2.00000 85 -9.1497 2.00000 86 -8.8584 2.00000 87 -8.6645 2.00000 88 -8.5873 2.00000 89 -8.5552 2.00000 90 -8.4789 2.00000 91 -8.4348 2.00000 92 -8.3461 2.00000 93 -8.2400 2.00000 94 -8.1712 2.00000 95 -8.0997 2.00000 96 -8.0905 2.00000 97 -8.0605 2.00000 98 -8.0213 2.00000 99 -7.9824 2.00000 100 -7.9367 2.00000 101 -7.8887 2.00000 102 -7.8873 2.00000 103 -7.7926 2.00000 104 -7.7673 2.00000 105 -7.7145 2.00000 106 -7.6589 2.00000 107 -7.6065 2.00000 108 -7.5713 2.00000 109 -7.5564 2.00000 110 -7.4937 2.00000 111 -7.4839 2.00000 112 -7.4818 2.00000 113 -7.4421 2.00000 114 -7.3748 2.00000 115 -6.9959 2.00000 116 -6.9437 2.00000 117 -6.8447 2.00000 118 -6.8290 2.00000 119 -6.7388 2.00000 120 -6.6958 2.00000 121 -6.6827 2.00000 122 -6.6522 2.00000 123 -6.4348 2.00000 124 -6.4015 2.00000 125 -6.2332 2.00000 126 -6.1853 2.00000 127 -6.1348 2.00000 128 -6.0718 2.00000 129 -5.9279 2.00000 130 -5.9276 2.00000 131 -5.8876 2.00000 132 -5.8850 2.00000 133 -5.5575 2.00000 134 -5.5091 2.00000 135 -5.2724 2.00000 136 -5.2519 2.00000 137 -4.9660 2.00000 138 -4.9344 2.00000 139 -4.8205 2.00000 140 -4.7590 2.00000 141 -4.4984 2.00000 142 -4.4294 2.00000 143 -4.3618 2.00000 144 -4.3277 2.00000 145 -4.2503 2.00000 146 -4.2477 2.00000 147 -3.9730 2.00000 148 -3.9617 2.00000 149 -3.8349 2.00000 150 -3.8317 2.00000 151 -3.7457 2.00000 152 -3.7442 2.00000 153 -3.4344 2.00000 154 -3.4083 2.00000 155 -2.4649 2.00000 156 -2.4239 2.00000 157 -2.2464 2.00000 158 -2.2061 2.00000 159 -1.9849 1.92954 160 -1.9701 1.83547 161 -1.5994 0.00000 162 -0.8586 0.00000 163 -0.1522 0.00000 164 0.2745 0.00000 165 0.3320 0.00000 166 0.6488 0.00000 167 1.0437 0.00000 168 1.3612 0.00000 169 1.4166 0.00000 170 1.9954 0.00000 171 2.0590 0.00000 172 2.2540 0.00000 173 2.3386 0.00000 174 2.5925 0.00000 175 2.5944 0.00000 176 2.6712 0.00000 177 2.7570 0.00000 178 2.8143 0.00000 179 2.9954 0.00000 180 3.0400 0.00000 181 3.0700 0.00000 182 3.1922 0.00000 183 3.2031 0.00000 184 3.3389 0.00000 185 3.3644 0.00000 186 3.4396 0.00000 187 3.4793 0.00000 188 3.6201 0.00000 189 3.6604 0.00000 190 3.7385 0.00000 191 3.8231 0.00000 192 3.8647 0.00000 193 4.0063 0.00000 194 4.0299 0.00000 195 4.1579 0.00000 196 4.3027 0.00000 197 4.3093 0.00000 198 4.3732 0.00000 199 4.4315 0.00000 200 4.5441 0.00000 201 4.5486 0.00000 202 4.6163 0.00000 203 4.7241 0.00000 204 4.7255 0.00000 205 4.8269 0.00000 206 4.9542 0.00000 207 4.9997 0.00000 208 5.0748 0.00000 209 5.1414 0.00000 210 5.2280 0.00000 211 5.3315 0.00000 212 5.3959 0.00000 213 5.4062 0.00000 214 5.4630 0.00000 215 5.5013 0.00000 216 5.5693 0.00000 217 5.6614 0.00000 218 5.6940 0.00000 219 5.7446 0.00000 220 5.7599 0.00000 221 5.8646 0.00000 222 5.9000 0.00000 223 5.9565 0.00000 224 5.9981 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2999 2.00000 2 -28.2999 2.00000 3 -26.4027 2.00000 4 -26.4027 2.00000 5 -25.6570 2.00000 6 -25.6570 2.00000 7 -25.4679 2.00000 8 -25.4679 2.00000 9 -25.1071 2.00000 10 -25.1071 2.00000 11 -24.9998 2.00000 12 -24.9998 2.00000 13 -24.5318 2.00000 14 -24.5318 2.00000 15 -24.5047 2.00000 16 -24.5044 2.00000 17 -24.1493 2.00000 18 -24.1493 2.00000 19 -24.1138 2.00000 20 -24.1138 2.00000 21 -23.9462 2.00000 22 -23.9462 2.00000 23 -23.4198 2.00000 24 -23.4198 2.00000 25 -23.1819 2.00000 26 -23.1819 2.00000 27 -22.1461 2.00000 28 -22.1460 2.00000 29 -21.8432 2.00000 30 -21.8431 2.00000 31 -21.5262 2.00000 32 -21.5262 2.00000 33 -21.2213 2.00000 34 -21.2212 2.00000 35 -20.4297 2.00000 36 -20.4296 2.00000 37 -20.3321 2.00000 38 -20.3320 2.00000 39 -20.0931 2.00000 40 -20.0929 2.00000 41 -14.5435 2.00000 42 -14.5435 2.00000 43 -14.1936 2.00000 44 -14.1936 2.00000 45 -13.5454 2.00000 46 -13.5454 2.00000 47 -13.3265 2.00000 48 -13.3265 2.00000 49 -13.0186 2.00000 50 -13.0186 2.00000 51 -12.8561 2.00000 52 -12.8561 2.00000 53 -12.6020 2.00000 54 -12.6020 2.00000 55 -11.6379 2.00000 56 -11.6379 2.00000 57 -11.5564 2.00000 58 -11.5564 2.00000 59 -11.4396 2.00000 60 -11.4396 2.00000 61 -11.2790 2.00000 62 -11.2790 2.00000 63 -10.9765 2.00000 64 -10.9765 2.00000 65 -10.7552 2.00000 66 -10.7552 2.00000 67 -10.7040 2.00000 68 -10.7040 2.00000 69 -10.6153 2.00000 70 -10.6153 2.00000 71 -10.1213 2.00000 72 -10.1213 2.00000 73 -9.9861 2.00000 74 -9.9861 2.00000 75 -9.9143 2.00000 76 -9.9143 2.00000 77 -9.6757 2.00000 78 -9.6757 2.00000 79 -9.6126 2.00000 80 -9.6126 2.00000 81 -9.6086 2.00000 82 -9.6086 2.00000 83 -9.4577 2.00000 84 -9.4577 2.00000 85 -9.0116 2.00000 86 -9.0115 2.00000 87 -8.6064 2.00000 88 -8.6064 2.00000 89 -8.4832 2.00000 90 -8.4832 2.00000 91 -8.3249 2.00000 92 -8.3249 2.00000 93 -8.2816 2.00000 94 -8.2816 2.00000 95 -8.1300 2.00000 96 -8.1300 2.00000 97 -8.0245 2.00000 98 -8.0245 2.00000 99 -7.9138 2.00000 100 -7.9138 2.00000 101 -7.8178 2.00000 102 -7.8178 2.00000 103 -7.7209 2.00000 104 -7.7208 2.00000 105 -7.6528 2.00000 106 -7.6528 2.00000 107 -7.6013 2.00000 108 -7.6013 2.00000 109 -7.5626 2.00000 110 -7.5626 2.00000 111 -7.4951 2.00000 112 -7.4951 2.00000 113 -7.3878 2.00000 114 -7.3878 2.00000 115 -7.0551 2.00000 116 -7.0550 2.00000 117 -6.8331 2.00000 118 -6.8331 2.00000 119 -6.7241 2.00000 120 -6.7241 2.00000 121 -6.6653 2.00000 122 -6.6653 2.00000 123 -6.4523 2.00000 124 -6.4523 2.00000 125 -6.1672 2.00000 126 -6.1672 2.00000 127 -6.0725 2.00000 128 -6.0725 2.00000 129 -5.9221 2.00000 130 -5.9221 2.00000 131 -5.8380 2.00000 132 -5.8380 2.00000 133 -5.4937 2.00000 134 -5.4937 2.00000 135 -5.2876 2.00000 136 -5.2876 2.00000 137 -4.9283 2.00000 138 -4.9283 2.00000 139 -4.7134 2.00000 140 -4.7133 2.00000 141 -4.4814 2.00000 142 -4.4814 2.00000 143 -4.3862 2.00000 144 -4.3862 2.00000 145 -4.2448 2.00000 146 -4.2448 2.00000 147 -3.9646 2.00000 148 -3.9645 2.00000 149 -3.8275 2.00000 150 -3.8274 2.00000 151 -3.7532 2.00000 152 -3.7531 2.00000 153 -3.4264 2.00000 154 -3.4264 2.00000 155 -2.4471 2.00000 156 -2.4470 2.00000 157 -2.2292 2.00000 158 -2.2291 2.00000 159 -1.9744 1.86947 160 -1.9743 1.86906 161 -1.5587 0.00000 162 -1.5587 0.00000 163 0.3908 0.00000 164 0.3908 0.00000 165 0.7919 0.00000 166 0.7919 0.00000 167 1.2617 0.00000 168 1.2617 0.00000 169 1.4492 0.00000 170 1.4492 0.00000 171 1.7826 0.00000 172 1.7826 0.00000 173 2.3905 0.00000 174 2.3906 0.00000 175 2.6096 0.00000 176 2.6096 0.00000 177 2.8125 0.00000 178 2.8125 0.00000 179 2.9953 0.00000 180 2.9954 0.00000 181 3.1079 0.00000 182 3.1079 0.00000 183 3.2018 0.00000 184 3.2019 0.00000 185 3.4651 0.00000 186 3.4651 0.00000 187 3.5867 0.00000 188 3.5867 0.00000 189 3.7368 0.00000 190 3.7368 0.00000 191 3.8802 0.00000 192 3.8802 0.00000 193 4.0907 0.00000 194 4.0907 0.00000 195 4.2608 0.00000 196 4.2609 0.00000 197 4.3469 0.00000 198 4.3469 0.00000 199 4.4819 0.00000 200 4.4819 0.00000 201 4.6024 0.00000 202 4.6025 0.00000 203 4.7358 0.00000 204 4.7358 0.00000 205 4.8440 0.00000 206 4.8440 0.00000 207 5.0416 0.00000 208 5.0416 0.00000 209 5.1707 0.00000 210 5.1707 0.00000 211 5.2387 0.00000 212 5.2388 0.00000 213 5.3484 0.00000 214 5.3485 0.00000 215 5.4982 0.00000 216 5.4982 0.00000 217 5.6447 0.00000 218 5.6447 0.00000 219 5.6777 0.00000 220 5.6778 0.00000 221 5.8229 0.00000 222 5.8229 0.00000 223 5.9323 0.00000 224 5.9323 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2988 2.00000 2 -28.2967 2.00000 3 -26.4030 2.00000 4 -26.4020 2.00000 5 -25.6823 2.00000 6 -25.6252 2.00000 7 -25.4960 2.00000 8 -25.4467 2.00000 9 -25.1250 2.00000 10 -25.0832 2.00000 11 -25.0454 2.00000 12 -24.9826 2.00000 13 -24.5919 2.00000 14 -24.5721 2.00000 15 -24.5042 2.00000 16 -24.5037 2.00000 17 -24.1631 2.00000 18 -24.1617 2.00000 19 -24.0726 2.00000 20 -24.0224 2.00000 21 -23.9540 2.00000 22 -23.9056 2.00000 23 -23.4263 2.00000 24 -23.4214 2.00000 25 -23.1845 2.00000 26 -23.1733 2.00000 27 -22.1447 2.00000 28 -22.1410 2.00000 29 -21.8712 2.00000 30 -21.8598 2.00000 31 -21.5247 2.00000 32 -21.4845 2.00000 33 -21.2488 2.00000 34 -21.1922 2.00000 35 -20.4243 2.00000 36 -20.4198 2.00000 37 -20.3593 2.00000 38 -20.3422 2.00000 39 -20.1019 2.00000 40 -20.0695 2.00000 41 -14.6739 2.00000 42 -14.5108 2.00000 43 -14.2016 2.00000 44 -14.1873 2.00000 45 -13.7614 2.00000 46 -13.4192 2.00000 47 -13.3667 2.00000 48 -13.3325 2.00000 49 -13.1091 2.00000 50 -13.0024 2.00000 51 -12.8815 2.00000 52 -12.8414 2.00000 53 -12.5632 2.00000 54 -12.5431 2.00000 55 -11.6968 2.00000 56 -11.5951 2.00000 57 -11.5348 2.00000 58 -11.5168 2.00000 59 -11.4324 2.00000 60 -11.2899 2.00000 61 -11.1803 2.00000 62 -11.1661 2.00000 63 -10.9693 2.00000 64 -10.9589 2.00000 65 -10.8127 2.00000 66 -10.7749 2.00000 67 -10.6669 2.00000 68 -10.6596 2.00000 69 -10.6420 2.00000 70 -10.5343 2.00000 71 -10.1458 2.00000 72 -10.0951 2.00000 73 -9.9669 2.00000 74 -9.9485 2.00000 75 -9.9247 2.00000 76 -9.8818 2.00000 77 -9.7845 2.00000 78 -9.7332 2.00000 79 -9.7180 2.00000 80 -9.6111 2.00000 81 -9.5697 2.00000 82 -9.5313 2.00000 83 -9.4561 2.00000 84 -9.3474 2.00000 85 -9.0806 2.00000 86 -9.0531 2.00000 87 -8.6800 2.00000 88 -8.5636 2.00000 89 -8.5198 2.00000 90 -8.4881 2.00000 91 -8.4143 2.00000 92 -8.3777 2.00000 93 -8.2160 2.00000 94 -8.1794 2.00000 95 -8.1648 2.00000 96 -8.0720 2.00000 97 -8.0440 2.00000 98 -8.0187 2.00000 99 -7.9757 2.00000 100 -7.9191 2.00000 101 -7.8602 2.00000 102 -7.8403 2.00000 103 -7.7460 2.00000 104 -7.7369 2.00000 105 -7.6731 2.00000 106 -7.6509 2.00000 107 -7.5948 2.00000 108 -7.5700 2.00000 109 -7.5678 2.00000 110 -7.5380 2.00000 111 -7.4815 2.00000 112 -7.4602 2.00000 113 -7.4163 2.00000 114 -7.4094 2.00000 115 -7.1081 2.00000 116 -7.0179 2.00000 117 -6.8963 2.00000 118 -6.7807 2.00000 119 -6.7270 2.00000 120 -6.7211 2.00000 121 -6.6641 2.00000 122 -6.6155 2.00000 123 -6.4600 2.00000 124 -6.3079 2.00000 125 -6.2215 2.00000 126 -6.1992 2.00000 127 -6.1623 2.00000 128 -6.1151 2.00000 129 -5.9384 2.00000 130 -5.9255 2.00000 131 -5.8796 2.00000 132 -5.8793 2.00000 133 -5.5896 2.00000 134 -5.4560 2.00000 135 -5.2633 2.00000 136 -5.2491 2.00000 137 -4.9567 2.00000 138 -4.9400 2.00000 139 -4.8265 2.00000 140 -4.7425 2.00000 141 -4.4733 2.00000 142 -4.4658 2.00000 143 -4.3782 2.00000 144 -4.3307 2.00000 145 -4.2444 2.00000 146 -4.2409 2.00000 147 -3.9744 2.00000 148 -3.9545 2.00000 149 -3.8564 2.00000 150 -3.8148 2.00000 151 -3.7701 2.00000 152 -3.7332 2.00000 153 -3.4273 2.00000 154 -3.4084 2.00000 155 -2.4819 2.00000 156 -2.4197 2.00000 157 -2.2438 2.00000 158 -2.1979 2.00000 159 -1.9785 1.89663 160 -1.9741 1.86738 161 -1.2671 0.00000 162 -1.2651 0.00000 163 -0.2257 0.00000 164 -0.0799 0.00000 165 0.7548 0.00000 166 0.8672 0.00000 167 1.1878 0.00000 168 1.5433 0.00000 169 1.6633 0.00000 170 1.7174 0.00000 171 1.9109 0.00000 172 1.9702 0.00000 173 2.4289 0.00000 174 2.5113 0.00000 175 2.5645 0.00000 176 2.6371 0.00000 177 2.7211 0.00000 178 2.7742 0.00000 179 2.8890 0.00000 180 3.0066 0.00000 181 3.1333 0.00000 182 3.2316 0.00000 183 3.2738 0.00000 184 3.2914 0.00000 185 3.3414 0.00000 186 3.3517 0.00000 187 3.5374 0.00000 188 3.5768 0.00000 189 3.6296 0.00000 190 3.7391 0.00000 191 3.8684 0.00000 192 3.8691 0.00000 193 3.9762 0.00000 194 4.0836 0.00000 195 4.1751 0.00000 196 4.2083 0.00000 197 4.2987 0.00000 198 4.3511 0.00000 199 4.4722 0.00000 200 4.5465 0.00000 201 4.6808 0.00000 202 4.7029 0.00000 203 4.8053 0.00000 204 4.8056 0.00000 205 4.9064 0.00000 206 5.0117 0.00000 207 5.0367 0.00000 208 5.0640 0.00000 209 5.1368 0.00000 210 5.1500 0.00000 211 5.2765 0.00000 212 5.3376 0.00000 213 5.4673 0.00000 214 5.4791 0.00000 215 5.5359 0.00000 216 5.5602 0.00000 217 5.5886 0.00000 218 5.6221 0.00000 219 5.6576 0.00000 220 5.7266 0.00000 221 5.7740 0.00000 222 5.8524 0.00000 223 5.8749 0.00000 224 5.9656 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.681 0.000 0.002 -0.001 0.001 0.006 -0.003 9.681 30.953 0.002 0.010 -0.006 0.004 0.022 -0.013 0.000 0.002 6.914 0.001 -0.000 10.347 0.001 -0.001 0.002 0.010 0.001 6.915 0.001 0.001 10.349 0.002 -0.001 -0.006 -0.000 0.001 6.914 -0.001 0.002 10.346 0.001 0.004 10.347 0.001 -0.001 14.564 0.002 -0.001 0.006 0.022 0.001 10.349 0.002 0.002 14.567 0.003 -0.003 -0.013 -0.001 0.002 10.346 -0.001 0.003 14.563 -0.000 -0.001 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.006 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.007 0.001 -0.001 0.008 0.002 0.001 0.003 0.000 -0.005 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.888 -0.041 -0.009 -0.035 0.020 0.001 0.004 -0.003 0.006 0.004 -0.009 -0.014 0.015 -0.041 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.001 0.003 -0.010 -0.000 -0.000 0.002 0.002 0.003 -0.001 -0.006 -0.035 0.001 0.001 0.097 -0.008 -0.000 -0.011 0.001 -0.002 0.002 -0.000 0.017 -0.010 0.020 -0.001 0.003 -0.008 0.112 -0.000 0.001 -0.012 -0.009 -0.000 0.009 -0.017 -0.000 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.001 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.019 0.008 0.002 0.009 0.013 0.004 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.000 0.009 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.014 0.001 -0.001 0.017 -0.017 0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.005 0.015 -0.001 -0.006 -0.010 -0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289650 Edisp (eV): -5.15746 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78093.44099 78061.29926-84628.59528 -161.66965 596.69470 0.15667 Hartree 82846.22801 83053.92526-77103.57920 -63.33044 287.66571 28.78439 E(xc) -1469.49837 -1470.85483 -1472.28402 -0.64862 1.58631 -0.25091 Local ************************157409.99555 203.09891 -810.69179 -40.18638 n-local -843.75523 -839.20581 -852.57249 -1.28128 3.36376 0.81594 augment 204.97720 213.53602 217.20984 1.33785 -4.85558 0.84044 Kinetic 6038.52125 6149.49640 6219.24351 21.75518 -73.57066 11.56037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66036 -6.66294 -5.65886 0.05636 0.07934 -0.05161 ------------------------------------------------------------------------------------- Total 3.10158 -1.34612 -3.50229 -0.68169 0.27179 1.66890 in kB 2.67729 -1.16198 -3.02319 -0.58844 0.23461 1.44060 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.393E+01 -.443E+01 0.148E+03 -.322E+01 0.417E+01 -.149E+03 -.725E+00 0.313E+00 0.117E+01 -.121E-03 0.288E-03 0.320E-02 0.393E+01 -.443E+01 0.148E+03 -.322E+01 0.417E+01 -.149E+03 -.725E+00 0.313E+00 0.117E+01 -.222E-04 -.251E-03 0.314E-02 0.599E+01 -.324E+01 -.279E+03 -.609E+01 0.273E+01 0.278E+03 0.143E+00 0.602E+00 0.131E+01 -.267E-03 0.249E-03 -.183E-02 0.599E+01 -.324E+01 -.279E+03 -.609E+01 0.273E+01 0.278E+03 0.143E+00 0.602E+00 0.131E+01 -.267E-03 0.240E-03 -.183E-02 -.282E+00 -.137E+02 -.286E+03 0.374E+00 0.159E+02 0.281E+03 -.222E+00 -.197E+01 0.484E+01 -.721E-03 -.172E-02 0.544E-02 0.433E+01 0.917E+01 0.989E+03 -.568E+01 -.110E+02 -.995E+03 0.142E+01 0.196E+01 0.632E+01 0.746E-03 -.340E-02 -.470E-02 -.282E+00 -.137E+02 -.286E+03 0.374E+00 0.159E+02 0.281E+03 -.222E+00 -.197E+01 0.484E+01 -.730E-03 -.180E-02 0.535E-02 0.433E+01 0.917E+01 0.989E+03 -.568E+01 -.110E+02 -.995E+03 0.142E+01 0.196E+01 0.632E+01 0.403E-03 -.365E-02 -.262E-02 -.190E+03 0.109E+03 -.219E+03 0.227E+03 -.130E+03 0.212E+03 -.362E+02 0.213E+02 0.665E+01 0.508E-03 0.260E-02 0.214E-02 0.211E+03 -.170E+03 0.108E+04 -.243E+03 0.200E+03 -.109E+04 0.317E+02 -.305E+02 0.123E+02 -.230E-02 -.199E-02 -.880E-02 -.190E+03 0.109E+03 -.219E+03 0.227E+03 -.130E+03 0.212E+03 -.362E+02 0.213E+02 0.665E+01 0.499E-03 0.262E-02 0.227E-02 0.211E+03 -.170E+03 0.108E+04 -.243E+03 0.200E+03 -.109E+04 0.317E+02 -.305E+02 0.123E+02 0.147E-02 -.729E-02 -.944E-02 -.244E+02 -.859E+02 -.838E+03 0.267E+02 0.975E+02 0.872E+03 -.222E+01 -.116E+02 -.341E+02 0.280E-02 -.116E-02 0.621E-02 0.560E+01 0.217E+03 0.127E+04 -.688E+01 -.255E+03 -.131E+04 0.126E+01 0.381E+02 0.381E+02 -.412E-03 -.241E-02 -.368E-02 -.244E+02 -.859E+02 -.838E+03 0.267E+02 0.975E+02 0.872E+03 -.222E+01 -.116E+02 -.341E+02 0.279E-02 -.120E-02 0.619E-02 0.560E+01 0.217E+03 0.127E+04 -.688E+01 -.255E+03 -.131E+04 0.126E+01 0.381E+02 0.381E+02 -.638E-03 -.758E-02 -.745E-02 -.621E+01 -.199E+03 0.683E+02 0.760E+01 0.238E+03 -.100E+03 -.141E+01 -.383E+02 0.322E+02 0.303E-03 0.956E-02 0.136E-01 0.541E+02 0.116E+03 0.504E+03 -.600E+02 -.131E+03 -.475E+03 0.577E+01 0.142E+02 -.297E+02 -.222E-02 -.518E-02 0.496E-02 -.621E+01 -.199E+03 0.683E+02 0.760E+01 0.238E+03 -.100E+03 -.141E+01 -.383E+02 0.322E+02 0.294E-03 0.931E-02 0.136E-01 0.541E+02 0.116E+03 0.504E+03 -.600E+02 -.131E+03 -.475E+03 0.577E+01 0.142E+02 -.297E+02 -.291E-02 -.705E-02 0.836E-02 0.176E+03 0.128E+03 -.194E+03 -.208E+03 -.153E+03 0.184E+03 0.321E+02 0.255E+02 0.102E+02 -.302E-02 0.581E-02 0.422E-02 -.254E+03 -.897E+02 0.103E+04 0.291E+03 0.107E+03 -.103E+04 -.369E+02 -.176E+02 0.621E+01 -.343E-02 -.948E-02 -.114E-02 0.176E+03 0.128E+03 -.194E+03 -.208E+03 -.153E+03 0.184E+03 0.321E+02 0.255E+02 0.102E+02 -.303E-02 0.579E-02 0.407E-02 -.254E+03 -.898E+02 0.103E+04 0.291E+03 0.107E+03 -.103E+04 -.369E+02 -.176E+02 0.621E+01 0.150E-02 -.545E-02 -.450E-03 -.246E+02 -.246E+02 0.236E+03 0.140E+02 0.274E+02 -.275E+03 0.105E+02 -.284E+01 0.390E+02 0.688E-02 0.200E-02 0.127E-01 0.283E+02 0.381E+02 0.562E+03 -.233E+02 -.482E+02 -.533E+03 -.489E+01 0.100E+02 -.282E+02 -.116E-01 -.505E-03 0.915E-02 -.246E+02 -.246E+02 0.236E+03 0.140E+02 0.274E+02 -.275E+03 0.105E+02 -.284E+01 0.390E+02 0.664E-02 0.148E-02 0.130E-01 0.283E+02 0.381E+02 0.562E+03 -.233E+02 -.482E+02 -.533E+03 -.489E+01 0.100E+02 -.282E+02 -.109E-01 -.303E-02 0.881E-02 -.290E+02 0.433E+02 0.751E+02 0.662E+02 -.631E+02 -.717E+02 -.372E+02 0.200E+02 -.333E+01 -.277E-02 -.200E-02 0.104E-01 0.515E+02 -.588E+02 0.785E+03 -.787E+02 0.699E+02 -.777E+03 0.271E+02 -.111E+02 -.812E+01 0.645E-02 0.773E-02 0.207E-02 -.290E+02 0.433E+02 0.751E+02 0.662E+02 -.631E+02 -.717E+02 -.372E+02 0.200E+02 -.333E+01 -.276E-02 -.152E-02 0.104E-01 0.515E+02 -.588E+02 0.785E+03 -.787E+02 0.699E+02 -.777E+03 0.271E+02 -.111E+02 -.812E+01 0.728E-02 0.109E-01 0.199E-02 0.430E+02 -.188E+02 0.208E+03 -.652E+02 0.352E+02 -.183E+03 0.220E+02 -.163E+02 -.253E+02 0.157E-02 0.231E-03 0.133E-01 -.474E+02 -.505E+01 0.498E+03 0.332E+02 -.121E+02 -.473E+03 0.142E+02 0.171E+02 -.248E+02 -.118E-02 0.461E-02 0.224E-02 0.430E+02 -.188E+02 0.208E+03 -.652E+02 0.352E+02 -.183E+03 0.220E+02 -.163E+02 -.253E+02 0.155E-02 -.398E-03 0.119E-01 -.474E+02 -.505E+01 0.498E+03 0.332E+02 -.121E+02 -.473E+03 0.142E+02 0.171E+02 -.248E+02 -.243E-03 0.401E-02 0.421E-02 0.507E+01 -.719E+01 -.752E+03 -.218E+02 0.104E+02 0.780E+03 0.165E+02 -.310E+01 -.275E+02 0.309E-02 0.521E-02 -.389E-02 -.582E+01 0.168E+01 -.108E+04 -.401E+01 0.288E+02 0.110E+04 0.991E+01 -.305E+02 -.200E+02 0.877E-02 -.437E-02 -.166E-01 0.507E+01 -.719E+01 -.752E+03 -.218E+02 0.104E+02 0.780E+03 0.165E+02 -.310E+01 -.275E+02 0.310E-02 0.519E-02 -.387E-02 -.582E+01 0.168E+01 -.108E+04 -.401E+01 0.288E+02 0.110E+04 0.991E+01 -.305E+02 -.200E+02 0.877E-02 -.438E-02 -.166E-01 0.106E+02 -.547E+01 -.775E+03 0.494E+01 0.826E+01 0.804E+03 -.155E+02 -.268E+01 -.288E+02 -.608E-02 -.108E-02 0.751E-02 -.280E+02 0.505E+01 -.104E+04 0.626E+02 0.661E+01 0.105E+04 -.346E+02 -.116E+02 -.194E+01 -.624E-02 -.106E-02 0.133E-02 0.106E+02 -.547E+01 -.775E+03 0.494E+01 0.826E+01 0.804E+03 -.155E+02 -.268E+01 -.288E+02 -.606E-02 -.105E-02 0.748E-02 -.280E+02 0.505E+01 -.104E+04 0.626E+02 0.661E+01 0.105E+04 -.346E+02 -.116E+02 -.194E+01 -.624E-02 -.105E-02 0.134E-02 0.118E+02 -.528E+02 -.108E+04 -.954E+01 0.725E+02 0.104E+04 -.220E+01 -.199E+02 0.379E+02 0.677E-02 0.730E-03 0.445E-02 0.937E+01 0.667E+01 -.453E+03 -.912E+01 -.245E+01 0.483E+03 -.217E+00 -.424E+01 -.296E+02 -.544E-02 -.401E-02 -.524E-02 0.118E+02 -.528E+02 -.108E+04 -.954E+01 0.725E+02 0.104E+04 -.220E+01 -.199E+02 0.379E+02 0.677E-02 0.734E-03 0.445E-02 0.937E+01 0.667E+01 -.453E+03 -.912E+01 -.245E+01 0.483E+03 -.217E+00 -.424E+01 -.296E+02 -.544E-02 -.395E-02 -.515E-02 0.944E+01 -.433E+02 -.320E+02 -.116E+02 0.485E+02 0.381E+02 0.214E+01 -.522E+01 -.602E+01 0.313E-03 0.241E-03 0.237E-02 0.138E+01 0.190E+02 0.172E+03 0.574E+00 -.222E+02 -.177E+03 -.201E+01 0.319E+01 0.517E+01 -.956E-03 0.492E-03 0.518E-03 0.944E+01 -.433E+02 -.320E+02 -.116E+02 0.485E+02 0.381E+02 0.214E+01 -.522E+01 -.602E+01 0.298E-03 0.203E-03 0.242E-02 0.137E+01 0.190E+02 0.172E+03 0.574E+00 -.222E+02 -.177E+03 -.201E+01 0.319E+01 0.517E+01 -.558E-03 -.103E-03 0.294E-03 -.504E+02 0.355E+02 0.312E+01 0.562E+02 -.406E+02 -.913E-01 -.579E+01 0.507E+01 -.300E+01 0.242E-03 0.567E-04 0.214E-02 0.342E+02 -.209E+02 0.124E+03 -.387E+02 0.257E+02 -.126E+03 0.452E+01 -.483E+01 0.185E+01 -.474E-03 0.440E-04 0.653E-03 -.504E+02 0.355E+02 0.312E+01 0.562E+02 -.406E+02 -.913E-01 -.579E+01 0.507E+01 -.300E+01 0.207E-03 -.286E-04 0.218E-02 0.342E+02 -.209E+02 0.124E+03 -.387E+02 0.257E+02 -.126E+03 0.452E+01 -.483E+01 0.185E+01 -.265E-03 -.605E-03 0.933E-03 0.650E+02 0.297E+02 0.521E+02 -.722E+02 -.330E+02 -.551E+02 0.711E+01 0.327E+01 0.296E+01 0.230E-03 0.287E-04 0.228E-02 -.391E+02 -.229E+02 0.118E+03 0.458E+02 0.266E+02 -.118E+03 -.658E+01 -.364E+01 -.601E+00 -.322E-03 -.374E-03 0.329E-03 0.650E+02 0.297E+02 0.521E+02 -.722E+02 -.330E+02 -.551E+02 0.711E+01 0.327E+01 0.296E+01 0.213E-03 0.143E-03 0.227E-02 -.391E+02 -.229E+02 0.118E+03 0.458E+02 0.266E+02 -.118E+03 -.658E+01 -.364E+01 -.601E+00 0.127E-03 0.211E-03 0.764E-04 0.206E+02 -.569E+02 -.142E+02 -.223E+02 0.642E+02 0.171E+02 0.172E+01 -.740E+01 -.294E+01 -.168E-03 -.198E-04 0.203E-02 -.128E+02 0.276E+02 0.193E+03 0.137E+02 -.336E+02 -.198E+03 -.927E+00 0.594E+01 0.457E+01 0.379E-03 0.109E-03 -.486E-03 0.206E+02 -.569E+02 -.142E+02 -.223E+02 0.642E+02 0.171E+02 0.172E+01 -.740E+01 -.294E+01 -.178E-03 0.184E-04 0.198E-02 -.128E+02 0.276E+02 0.193E+03 0.137E+02 -.336E+02 -.198E+03 -.927E+00 0.594E+01 0.457E+01 0.696E-03 0.979E-03 -.452E-03 -.694E+02 -.261E+01 0.547E+02 0.774E+02 0.196E+01 -.560E+02 -.791E+01 0.535E+00 0.119E+01 -.226E-04 0.433E-04 0.216E-02 0.682E+00 -.504E+01 0.159E+03 -.379E+01 0.566E+01 -.164E+03 0.315E+01 -.668E+00 0.497E+01 0.193E-03 0.521E-04 0.565E-03 -.694E+02 -.261E+01 0.547E+02 0.774E+02 0.196E+01 -.560E+02 -.791E+01 0.535E+00 0.119E+01 -.831E-04 -.633E-04 0.189E-02 0.682E+00 -.504E+01 0.159E+03 -.379E+01 0.566E+01 -.164E+03 0.315E+01 -.668E+00 0.497E+01 0.588E-03 0.693E-04 0.977E-03 0.281E+02 0.362E+02 0.846E+02 -.305E+02 -.409E+02 -.887E+02 0.235E+01 0.464E+01 0.408E+01 0.196E-03 -.224E-04 0.202E-02 -.597E+02 -.408E+02 0.104E+03 0.665E+02 0.454E+02 -.105E+03 -.671E+01 -.447E+01 0.103E+01 -.274E-03 0.170E-03 0.848E-03 0.281E+02 0.362E+02 0.846E+02 -.305E+02 -.409E+02 -.887E+02 0.235E+01 0.464E+01 0.408E+01 0.211E-03 -.119E-03 0.153E-02 -.597E+02 -.408E+02 0.104E+03 0.665E+02 0.454E+02 -.105E+03 -.671E+01 -.447E+01 0.103E+01 -.225E-03 0.245E-03 0.104E-02 0.320E+01 -.162E+02 -.434E+02 -.437E+01 0.202E+02 0.379E+02 0.113E+01 -.390E+01 0.551E+01 0.123E-03 -.295E-04 0.419E-03 0.202E+02 0.793E+02 -.184E+03 -.221E+02 -.876E+02 0.185E+03 0.191E+01 0.813E+01 -.750E+00 0.420E-03 -.443E-03 -.156E-02 0.320E+01 -.162E+02 -.434E+02 -.437E+01 0.202E+02 0.379E+02 0.113E+01 -.390E+01 0.551E+01 0.123E-03 -.351E-04 0.428E-03 0.202E+02 0.793E+02 -.184E+03 -.221E+02 -.876E+02 0.185E+03 0.191E+01 0.813E+01 -.750E+00 0.420E-03 -.444E-03 -.157E-02 -.481E+02 0.177E+02 -.101E+03 0.541E+02 -.221E+02 0.990E+02 -.587E+01 0.430E+01 0.151E+01 0.829E-04 0.264E-03 -.283E-03 -.439E+02 0.452E+01 -.129E+03 0.493E+02 -.414E+01 0.125E+03 -.534E+01 -.323E+00 0.446E+01 -.565E-04 -.334E-03 -.103E-02 -.481E+02 0.177E+02 -.101E+03 0.541E+02 -.221E+02 0.990E+02 -.587E+01 0.430E+01 0.151E+01 0.819E-04 0.258E-03 -.281E-03 -.439E+02 0.452E+01 -.129E+03 0.493E+02 -.414E+01 0.125E+03 -.534E+01 -.323E+00 0.446E+01 -.570E-04 -.338E-03 -.103E-02 0.484E+02 0.193E+02 -.104E+03 -.548E+02 -.236E+02 0.103E+03 0.625E+01 0.410E+01 0.162E+01 0.510E-04 0.129E-03 0.206E-03 0.671E+02 -.193E+02 -.224E+03 -.740E+02 0.210E+02 0.229E+03 0.684E+01 -.177E+01 -.434E+01 0.555E-04 -.438E-04 -.877E-03 0.484E+02 0.193E+02 -.104E+03 -.548E+02 -.236E+02 0.103E+03 0.625E+01 0.410E+01 0.162E+01 0.497E-04 0.134E-03 0.203E-03 0.671E+02 -.193E+02 -.224E+03 -.740E+02 0.210E+02 0.229E+03 0.684E+01 -.177E+01 -.434E+01 0.540E-04 -.424E-04 -.874E-03 -.222E+01 -.226E+02 -.503E+02 0.330E+01 0.270E+02 0.449E+02 -.113E+01 -.443E+01 0.541E+01 -.150E-03 0.391E-03 0.230E-03 0.528E+01 0.458E+02 -.126E+03 -.697E+01 -.515E+02 0.122E+03 0.163E+01 0.572E+01 0.415E+01 -.382E-03 -.468E-03 -.112E-02 -.222E+01 -.226E+02 -.503E+02 0.330E+01 0.270E+02 0.449E+02 -.113E+01 -.443E+01 0.541E+01 -.150E-03 0.398E-03 0.219E-03 0.528E+01 0.458E+02 -.126E+03 -.697E+01 -.515E+02 0.122E+03 0.163E+01 0.572E+01 0.415E+01 -.382E-03 -.469E-03 -.111E-02 0.690E+02 -.281E+01 -.233E+03 -.756E+02 0.286E+01 0.238E+03 0.657E+01 -.563E-02 -.499E+01 0.212E-03 -.172E-03 0.146E-03 0.393E+02 0.455E+00 -.176E+01 -.457E+02 -.748E+00 -.329E+01 0.640E+01 0.258E+00 0.499E+01 0.353E-03 -.646E-04 0.118E-02 0.690E+02 -.281E+01 -.233E+03 -.756E+02 0.286E+01 0.238E+03 0.657E+01 -.563E-02 -.499E+01 0.211E-03 -.172E-03 0.146E-03 0.393E+02 0.455E+00 -.176E+01 -.457E+02 -.748E+00 -.329E+01 0.640E+01 0.258E+00 0.499E+01 0.352E-03 -.519E-04 0.120E-02 -.637E+02 0.272E+02 -.228E+03 0.701E+02 -.305E+02 0.232E+03 -.639E+01 0.331E+01 -.405E+01 -.247E-03 0.524E-03 -.188E-03 -.306E+02 0.153E+02 -.162E+02 0.367E+02 -.172E+02 0.124E+02 -.614E+01 0.200E+01 0.381E+01 -.195E-03 -.190E-03 0.621E-03 -.637E+02 0.272E+02 -.228E+03 0.701E+02 -.305E+02 0.232E+03 -.639E+01 0.331E+01 -.405E+01 -.248E-03 0.524E-03 -.188E-03 -.306E+02 0.153E+02 -.162E+02 0.367E+02 -.172E+02 0.124E+02 -.614E+01 0.200E+01 0.381E+01 -.195E-03 -.200E-03 0.599E-03 ----------------------------------------------------------------------------------------------- 0.542E+01 0.789E+02 0.690E+02 0.419E-12 0.476E-12 -.108E-11 -.541E+01 -.788E+02 -.691E+02 -.526E-02 -.787E-02 0.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08917 -0.10804 15.11000 0.008264 0.047404 -0.054767 3.51606 4.84226 15.11000 0.008264 0.047404 -0.054767 6.78854 9.11396 21.19989 0.045242 0.073986 -0.068808 3.18331 4.16366 21.19989 0.045242 0.073986 -0.068808 3.15120 8.06831 18.85843 -0.110882 0.172082 -0.221927 3.86752 1.69650 12.53643 0.061538 0.088269 0.362139 6.75644 3.11802 18.85843 -0.110882 0.172082 -0.221927 0.26228 6.64680 12.53643 0.061538 0.088269 0.362139 0.79020 2.30405 18.75093 0.078631 -0.063186 -0.015350 6.42837 7.68029 12.38973 -0.080394 0.077482 -0.059575 4.39543 7.25435 18.75093 0.078631 -0.063186 -0.015350 2.82313 2.72999 12.38973 -0.080394 0.077482 -0.059575 3.08678 8.62900 20.29776 0.108531 -0.026083 -0.173457 3.82960 0.66130 11.53742 -0.029847 -0.178182 -0.164677 6.69202 3.67871 20.29776 0.108531 -0.026083 -0.173457 0.22436 5.61159 11.53742 -0.029847 -0.178182 -0.164677 3.15182 9.17701 17.92333 -0.024179 -0.023281 0.089129 3.65742 1.04749 13.95501 -0.068867 -0.024104 -0.110951 6.75705 4.22672 17.92333 -0.024179 -0.023281 0.089129 0.05218 5.99778 13.95501 -0.068867 -0.024104 -0.110951 1.97911 7.15212 18.68857 0.026560 0.007433 0.142674 5.21749 2.36560 12.62310 0.093741 0.050526 0.022812 5.58435 2.20183 18.68857 0.026560 0.007433 0.142674 1.61226 7.31590 12.62310 0.093741 0.050526 0.022812 1.38110 0.78048 16.35444 0.004608 -0.010107 0.037868 5.36712 8.96563 14.35320 0.095362 -0.042375 -0.129385 4.98633 5.73077 16.35444 0.004608 -0.010107 0.037868 1.76189 4.01534 14.35320 0.095362 -0.042375 -0.129385 2.25657 4.89795 16.91354 -0.026583 0.160508 0.122845 4.85001 4.81327 13.63152 -0.094252 -0.066035 -0.035355 5.86181 -0.05235 16.91354 -0.026583 0.160508 0.122845 1.24478 9.76356 13.63152 -0.094252 -0.066035 -0.035355 0.56966 7.85996 15.74358 -0.157987 0.074922 0.147307 6.65072 1.94694 14.71380 -0.088360 -0.015192 0.019789 4.17490 2.90967 15.74358 -0.157987 0.074922 0.147307 3.04549 6.89724 14.71380 -0.088360 -0.015192 0.019789 1.13802 0.54171 20.61955 -0.150081 0.116326 0.034815 1.20707 8.06761 22.02885 0.079092 -0.008839 0.001534 4.74326 5.49200 20.61955 -0.150081 0.116326 0.034815 4.81230 3.11731 22.02885 0.079092 -0.008839 0.001534 1.62847 5.35676 20.62240 0.032053 0.101914 -0.012637 1.95329 2.68605 22.06183 -0.031745 0.073064 0.132367 5.23370 0.40647 20.62240 0.032053 0.101914 -0.012637 5.55853 7.63634 22.06183 -0.031745 0.073064 0.132367 3.17698 5.26631 23.07756 0.071482 -0.112032 0.066091 3.25595 3.08826 19.51948 0.030176 -0.017704 -0.088633 6.78221 0.31602 23.07756 0.071482 -0.112032 0.066091 6.86119 8.03855 19.51948 0.030176 -0.017704 -0.088633 1.13693 1.38291 17.08248 -0.014800 0.009150 -0.025228 5.69439 8.46292 13.51933 -0.058430 -0.002769 0.032254 4.74217 6.33321 17.08248 -0.014800 0.009150 -0.025228 2.08915 3.51263 13.51933 -0.058430 -0.002769 0.032254 2.06152 0.18847 16.73132 0.006381 -0.015713 0.011134 4.70861 9.68108 14.06761 -0.005057 -0.022287 0.018633 5.66675 5.13876 16.73132 0.006381 -0.015713 0.011134 1.10338 4.73078 14.06761 -0.005057 -0.022287 0.018633 1.41435 4.53838 16.57614 -0.002675 -0.041202 -0.045735 5.72370 5.28032 13.70724 0.112041 0.065569 0.069085 5.01959 9.48868 16.57614 -0.002675 -0.041202 -0.045735 2.11846 0.33003 13.70724 0.112041 0.065569 0.069085 2.02902 5.78675 17.26193 0.020329 -0.094096 -0.071850 4.98767 4.02389 13.03924 -0.032382 0.015571 0.063350 5.63425 0.83645 17.26193 0.020329 -0.094096 -0.071850 1.38244 8.97418 13.03924 -0.032382 0.015571 0.063350 1.53921 7.79277 15.59110 0.068919 -0.083539 -0.123625 6.10204 2.07657 13.84000 0.021608 -0.065441 0.005603 5.14444 2.84247 15.59110 0.068919 -0.083539 -0.123625 2.49681 7.02686 13.84000 0.021608 -0.065441 0.005603 0.23055 7.14401 15.09781 0.027483 -0.029962 -0.008188 0.24865 2.48785 14.57992 0.089535 0.023392 -0.014933 3.83579 2.19371 15.09781 0.027483 -0.029962 -0.008188 3.85389 7.43815 14.57992 0.089535 0.023392 -0.014933 0.97827 1.11660 19.80036 -0.053378 0.090504 -0.056664 0.99309 7.12169 22.10759 -0.007895 -0.176304 -0.075066 4.58351 6.06690 19.80036 -0.053378 0.090504 -0.056664 4.59833 2.17140 22.10759 -0.007895 -0.176304 -0.075066 1.92249 9.86464 20.40548 0.151033 -0.035677 -0.096552 1.97584 8.10129 21.37113 -0.039313 0.052613 0.169015 5.52773 4.91434 20.40548 0.151033 -0.035677 -0.096552 5.58107 3.15100 21.37113 -0.039313 0.052613 0.169015 0.81995 4.82728 20.39541 -0.113022 -0.121866 0.102758 1.14312 2.88881 22.56419 0.054110 -0.025993 -0.089363 4.42518 -0.12302 20.39541 -0.113022 -0.121866 0.102758 4.74835 7.83910 22.56419 0.054110 -0.025993 -0.089363 1.78239 5.98293 19.84722 -0.036106 -0.016100 0.061388 1.70628 1.89696 21.49172 -0.036627 -0.037429 0.053248 5.38763 1.03264 19.84722 -0.036106 -0.016100 0.061388 5.31151 6.84726 21.49172 -0.036627 -0.037429 0.053248 2.41043 5.24991 23.68223 0.021642 0.025225 -0.031838 2.48649 3.05539 18.90904 -0.043627 -0.013735 -0.036438 6.01566 0.29962 23.68223 0.021642 0.025225 -0.031838 6.09173 8.00568 18.90904 -0.043627 -0.013735 -0.036438 0.31101 -0.08083 23.58072 0.020219 0.007877 0.024820 0.46571 7.77452 19.01090 -0.022092 0.035414 0.020343 3.91625 4.86946 23.58072 0.020219 0.007877 0.024820 4.07094 2.82423 19.01090 -0.022092 0.035414 0.020343 ----------------------------------------------------------------------------------- total drift: -0.000063 0.003309 0.012223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2064777435 eV energy without entropy= -504.1854696535 energy(sigma->0) = -504.19597370 d Force = 0.6267277E-02[-0.417E-03, 0.130E-01] d Energy = 0.6209181E-02 0.581E-04 d Force = 0.2396452E+02[ 0.240E+02, 0.239E+02] d Ewald = 0.2396455E+02-0.302E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1996234E-02 (-0.1382661E+01) number of electron 319.9999995 magnetization augmentation part 24.2559092 magnetization free energy = -0.499051010590E+03 energy without entropy= -0.499029423478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3314104E-01 (-0.3024554E-01) number of electron 319.9999995 magnetization augmentation part 24.3195085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 0.6375 free energy = -0.499084151630E+03 energy without entropy= -0.499074424727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3401549E-03 (-0.2579694E-02) number of electron 319.9999995 magnetization augmentation part 24.2466313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7204 1.0665 0.3744 free energy = -0.499083811475E+03 energy without entropy= -0.499062618664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7747087E-02 (-0.7556017E-03) number of electron 319.9999995 magnetization augmentation part 24.2553680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 0.4187 1.0486 1.6556 free energy = -0.499076064389E+03 energy without entropy= -0.499054691621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4469144E-02 (-0.2960064E-02) number of electron 319.9999995 magnetization augmentation part 24.3065923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 2.0527 1.0262 0.4166 0.4166 free energy = -0.499080533532E+03 energy without entropy= -0.499068119168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6172058E-02 (-0.2129751E-02) number of electron 319.9999995 magnetization augmentation part 24.2782019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 2.1869 0.9433 0.5572 0.5572 0.2551 free energy = -0.499074361474E+03 energy without entropy= -0.499055024754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7123739E-04 (-0.1308935E-02) number of electron 319.9999995 magnetization augmentation part 24.2586882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 2.2671 1.0733 1.0733 0.4656 0.4656 0.1922 free energy = -0.499074290237E+03 energy without entropy= -0.499052883645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7732902E-03 (-0.3188477E-03) number of electron 319.9999995 magnetization augmentation part 24.2669253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 2.4534 1.2008 1.2008 0.6010 0.4674 0.4674 0.1819 free energy = -0.499073516947E+03 energy without entropy= -0.499052230728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6876865E-04 (-0.2513999E-04) number of electron 319.9999995 magnetization augmentation part 24.2691800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.6179 1.2908 1.2908 0.8533 0.8533 0.4686 0.4686 0.1824 free energy = -0.499073448178E+03 energy without entropy= -0.499052386010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2567488E-04 (-0.1321392E-04) number of electron 319.9999995 magnetization augmentation part 24.2714169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 2.8155 1.7889 1.1143 0.9978 0.9978 0.7206 0.4672 0.4672 0.1822 free energy = -0.499073473853E+03 energy without entropy= -0.499052694770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5064001E-05 (-0.4229466E-05) number of electron 319.9999995 magnetization augmentation part 24.2714169 magnetization free energy = -0.499073468789E+03 energy without entropy= -0.499052500784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5917 2 -41.5918 3 -44.5452 4 -44.5452 5 -99.9128 6 -96.0656 7 -99.9128 8 -96.0646 9 -79.6406 10 -75.7771 11 -79.6406 12 -75.7778 13 -79.8682 14 -75.4222 15 -79.8682 16 -75.4214 17 -79.2607 18 -76.2051 19 -79.2607 20 -76.2045 21 -79.6567 22 -75.9949 23 -79.6567 24 -75.9943 25 -78.4693 26 -77.0645 27 -78.4694 28 -77.0646 29 -78.7347 30 -76.6039 31 -78.7346 32 -76.6038 33 -77.4052 34 -77.4789 35 -77.4052 36 -77.4790 37 -80.5708 38 -80.7404 39 -80.5708 40 -80.7404 41 -80.4301 42 -80.8971 43 -80.4301 44 -80.8971 45 -81.7141 46 -79.8780 47 -81.7141 48 -79.8781 49 -42.3881 50 -39.7251 51 -42.3882 52 -39.7253 53 -42.2385 54 -40.0896 55 -42.2385 56 -40.0896 57 -42.4684 58 -39.9049 59 -42.4684 60 -39.9049 61 -42.4905 62 -39.8490 63 -42.4904 64 -39.8487 65 -41.1672 66 -39.8789 67 -41.1671 68 -39.8788 69 -40.1762 70 -41.1771 71 -40.1761 72 -41.1772 73 -43.3928 74 -44.6079 75 -43.3928 76 -44.6079 77 -43.8269 78 -43.6992 79 -43.8269 80 -43.6992 81 -43.7441 82 -44.9598 83 -43.7441 84 -44.9598 85 -43.4928 86 -43.8768 87 -43.4928 88 -43.8768 89 -45.5336 90 -43.3339 91 -45.5336 92 -43.3339 93 -45.3903 94 -43.0616 95 -45.3903 96 -43.0616 E-fermi : -1.8999 XC(G=0): -4.3607 alpha+bet : -3.1374 Fermi energy: -1.8998918899 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3306 2.00000 2 -28.3147 2.00000 3 -26.3923 2.00000 4 -26.3838 2.00000 5 -25.6771 2.00000 6 -25.6326 2.00000 7 -25.4758 2.00000 8 -25.3938 2.00000 9 -25.1691 2.00000 10 -25.0572 2.00000 11 -25.0163 2.00000 12 -24.9871 2.00000 13 -24.5517 2.00000 14 -24.5424 2.00000 15 -24.4841 2.00000 16 -24.4653 2.00000 17 -24.1904 2.00000 18 -24.1723 2.00000 19 -24.1522 2.00000 20 -24.1220 2.00000 21 -23.9954 2.00000 22 -23.9186 2.00000 23 -23.4655 2.00000 24 -23.4452 2.00000 25 -23.2150 2.00000 26 -23.2034 2.00000 27 -22.1881 2.00000 28 -22.1686 2.00000 29 -21.8852 2.00000 30 -21.8766 2.00000 31 -21.6164 2.00000 32 -21.5284 2.00000 33 -21.2970 2.00000 34 -21.2144 2.00000 35 -20.3715 2.00000 36 -20.3494 2.00000 37 -20.3394 2.00000 38 -20.3012 2.00000 39 -20.1839 2.00000 40 -20.0960 2.00000 41 -14.6908 2.00000 42 -14.3226 2.00000 43 -14.1815 2.00000 44 -14.1627 2.00000 45 -13.7268 2.00000 46 -13.4734 2.00000 47 -13.3849 2.00000 48 -13.2979 2.00000 49 -13.1850 2.00000 50 -12.9023 2.00000 51 -12.8904 2.00000 52 -12.6791 2.00000 53 -12.6187 2.00000 54 -12.5243 2.00000 55 -11.8085 2.00000 56 -11.6903 2.00000 57 -11.6444 2.00000 58 -11.4829 2.00000 59 -11.4303 2.00000 60 -11.4286 2.00000 61 -11.2751 2.00000 62 -11.2316 2.00000 63 -11.1416 2.00000 64 -11.0217 2.00000 65 -10.8675 2.00000 66 -10.8469 2.00000 67 -10.6284 2.00000 68 -10.5828 2.00000 69 -10.5408 2.00000 70 -10.4624 2.00000 71 -10.1629 2.00000 72 -10.1161 2.00000 73 -10.0271 2.00000 74 -10.0021 2.00000 75 -9.9497 2.00000 76 -9.9226 2.00000 77 -9.8860 2.00000 78 -9.8021 2.00000 79 -9.6139 2.00000 80 -9.6107 2.00000 81 -9.6000 2.00000 82 -9.5232 2.00000 83 -9.4685 2.00000 84 -9.4411 2.00000 85 -9.2102 2.00000 86 -8.7145 2.00000 87 -8.6994 2.00000 88 -8.5724 2.00000 89 -8.5528 2.00000 90 -8.4626 2.00000 91 -8.4440 2.00000 92 -8.3256 2.00000 93 -8.2567 2.00000 94 -8.1946 2.00000 95 -8.1876 2.00000 96 -8.1557 2.00000 97 -8.1142 2.00000 98 -8.0246 2.00000 99 -7.9591 2.00000 100 -7.8841 2.00000 101 -7.8315 2.00000 102 -7.7813 2.00000 103 -7.7742 2.00000 104 -7.7107 2.00000 105 -7.6962 2.00000 106 -7.6897 2.00000 107 -7.6441 2.00000 108 -7.6300 2.00000 109 -7.5987 2.00000 110 -7.5548 2.00000 111 -7.5456 2.00000 112 -7.4834 2.00000 113 -7.4037 2.00000 114 -7.3197 2.00000 115 -7.0928 2.00000 116 -6.9419 2.00000 117 -6.8801 2.00000 118 -6.8394 2.00000 119 -6.7347 2.00000 120 -6.7292 2.00000 121 -6.6992 2.00000 122 -6.6708 2.00000 123 -6.5966 2.00000 124 -6.4494 2.00000 125 -6.3218 2.00000 126 -6.1560 2.00000 127 -6.0693 2.00000 128 -6.0567 2.00000 129 -5.9747 2.00000 130 -5.9454 2.00000 131 -5.9039 2.00000 132 -5.8471 2.00000 133 -5.5689 2.00000 134 -5.5070 2.00000 135 -5.3186 2.00000 136 -5.2969 2.00000 137 -4.9805 2.00000 138 -4.9480 2.00000 139 -4.8569 2.00000 140 -4.6830 2.00000 141 -4.5957 2.00000 142 -4.4366 2.00000 143 -4.4271 2.00000 144 -4.3922 2.00000 145 -4.2462 2.00000 146 -4.2205 2.00000 147 -3.9820 2.00000 148 -3.9497 2.00000 149 -3.8321 2.00000 150 -3.8202 2.00000 151 -3.7362 2.00000 152 -3.7291 2.00000 153 -3.4832 2.00000 154 -3.4354 2.00000 155 -2.5079 2.00000 156 -2.4220 2.00000 157 -2.2538 2.00000 158 -2.1739 2.00000 159 -1.9648 1.93357 160 -1.9369 1.70450 161 -1.9270 1.55667 162 -0.8272 0.00000 163 -0.0222 0.00000 164 0.0146 0.00000 165 0.6763 0.00000 166 0.9570 0.00000 167 1.2737 0.00000 168 1.5099 0.00000 169 1.6361 0.00000 170 1.6971 0.00000 171 1.9492 0.00000 172 1.9928 0.00000 173 2.2137 0.00000 174 2.3832 0.00000 175 2.4700 0.00000 176 2.6888 0.00000 177 2.6968 0.00000 178 2.8015 0.00000 179 2.9467 0.00000 180 2.9895 0.00000 181 3.0201 0.00000 182 3.0608 0.00000 183 3.0944 0.00000 184 3.2422 0.00000 185 3.3414 0.00000 186 3.3691 0.00000 187 3.5705 0.00000 188 3.6171 0.00000 189 3.6881 0.00000 190 3.7530 0.00000 191 3.8034 0.00000 192 3.9024 0.00000 193 3.9588 0.00000 194 4.0020 0.00000 195 4.1455 0.00000 196 4.2025 0.00000 197 4.2551 0.00000 198 4.2736 0.00000 199 4.3651 0.00000 200 4.4318 0.00000 201 4.5167 0.00000 202 4.7624 0.00000 203 4.8050 0.00000 204 4.8388 0.00000 205 4.8446 0.00000 206 4.9014 0.00000 207 5.1426 0.00000 208 5.1793 0.00000 209 5.2604 0.00000 210 5.2691 0.00000 211 5.3362 0.00000 212 5.3634 0.00000 213 5.3654 0.00000 214 5.5022 0.00000 215 5.6074 0.00000 216 5.6180 0.00000 217 5.6264 0.00000 218 5.6521 0.00000 219 5.7492 0.00000 220 5.7512 0.00000 221 5.7685 0.00000 222 5.8149 0.00000 223 5.8476 0.00000 224 5.8516 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3246 2.00000 2 -28.3166 2.00000 3 -26.3900 2.00000 4 -26.3858 2.00000 5 -25.6685 2.00000 6 -25.6472 2.00000 7 -25.4509 2.00000 8 -25.4112 2.00000 9 -25.1478 2.00000 10 -25.0880 2.00000 11 -25.0215 2.00000 12 -25.0066 2.00000 13 -24.5886 2.00000 14 -24.5832 2.00000 15 -24.4788 2.00000 16 -24.4694 2.00000 17 -24.2288 2.00000 18 -24.2231 2.00000 19 -24.0631 2.00000 20 -24.0412 2.00000 21 -23.9598 2.00000 22 -23.9064 2.00000 23 -23.4645 2.00000 24 -23.4543 2.00000 25 -23.2100 2.00000 26 -23.2039 2.00000 27 -22.1812 2.00000 28 -22.1708 2.00000 29 -21.9050 2.00000 30 -21.8989 2.00000 31 -21.5776 2.00000 32 -21.5318 2.00000 33 -21.2733 2.00000 34 -21.2352 2.00000 35 -20.3592 2.00000 36 -20.3486 2.00000 37 -20.3435 2.00000 38 -20.3242 2.00000 39 -20.1558 2.00000 40 -20.1121 2.00000 41 -14.6780 2.00000 42 -14.5197 2.00000 43 -14.1773 2.00000 44 -14.1681 2.00000 45 -13.6845 2.00000 46 -13.5624 2.00000 47 -13.3826 2.00000 48 -13.3265 2.00000 49 -13.1021 2.00000 50 -13.0027 2.00000 51 -12.8423 2.00000 52 -12.8142 2.00000 53 -12.5502 2.00000 54 -12.4746 2.00000 55 -11.7864 2.00000 56 -11.7844 2.00000 57 -11.4847 2.00000 58 -11.4633 2.00000 59 -11.3739 2.00000 60 -11.3274 2.00000 61 -11.1830 2.00000 62 -11.1742 2.00000 63 -11.0400 2.00000 64 -11.0004 2.00000 65 -10.8227 2.00000 66 -10.7812 2.00000 67 -10.7001 2.00000 68 -10.6798 2.00000 69 -10.5832 2.00000 70 -10.5286 2.00000 71 -10.1734 2.00000 72 -10.1158 2.00000 73 -9.9823 2.00000 74 -9.9822 2.00000 75 -9.9326 2.00000 76 -9.8748 2.00000 77 -9.8019 2.00000 78 -9.7673 2.00000 79 -9.7371 2.00000 80 -9.6463 2.00000 81 -9.5807 2.00000 82 -9.4899 2.00000 83 -9.4897 2.00000 84 -9.4097 2.00000 85 -9.1713 2.00000 86 -8.8853 2.00000 87 -8.6584 2.00000 88 -8.5821 2.00000 89 -8.5627 2.00000 90 -8.4754 2.00000 91 -8.4349 2.00000 92 -8.3484 2.00000 93 -8.2504 2.00000 94 -8.1833 2.00000 95 -8.1145 2.00000 96 -8.1047 2.00000 97 -8.0728 2.00000 98 -8.0282 2.00000 99 -7.9919 2.00000 100 -7.9570 2.00000 101 -7.9012 2.00000 102 -7.8886 2.00000 103 -7.8087 2.00000 104 -7.7773 2.00000 105 -7.7324 2.00000 106 -7.6728 2.00000 107 -7.6238 2.00000 108 -7.5848 2.00000 109 -7.5642 2.00000 110 -7.5153 2.00000 111 -7.5029 2.00000 112 -7.5004 2.00000 113 -7.4638 2.00000 114 -7.3979 2.00000 115 -7.0217 2.00000 116 -6.9733 2.00000 117 -6.8633 2.00000 118 -6.8489 2.00000 119 -6.7554 2.00000 120 -6.7137 2.00000 121 -6.7024 2.00000 122 -6.6760 2.00000 123 -6.4708 2.00000 124 -6.4278 2.00000 125 -6.2606 2.00000 126 -6.2017 2.00000 127 -6.1499 2.00000 128 -6.0992 2.00000 129 -5.9706 2.00000 130 -5.9704 2.00000 131 -5.9298 2.00000 132 -5.9250 2.00000 133 -5.5923 2.00000 134 -5.5434 2.00000 135 -5.3031 2.00000 136 -5.2832 2.00000 137 -5.0006 2.00000 138 -4.9739 2.00000 139 -4.8557 2.00000 140 -4.7942 2.00000 141 -4.5314 2.00000 142 -4.4616 2.00000 143 -4.3822 2.00000 144 -4.3478 2.00000 145 -4.2724 2.00000 146 -4.2667 2.00000 147 -3.9678 2.00000 148 -3.9622 2.00000 149 -3.8170 2.00000 150 -3.8133 2.00000 151 -3.7470 2.00000 152 -3.7465 2.00000 153 -3.4628 2.00000 154 -3.4370 2.00000 155 -2.4792 2.00000 156 -2.4371 2.00000 157 -2.2305 2.00000 158 -2.1916 2.00000 159 -1.9635 1.92788 160 -1.9495 1.83915 161 -1.5756 0.00000 162 -0.8324 0.00000 163 -0.1275 0.00000 164 0.2789 0.00000 165 0.3607 0.00000 166 0.6585 0.00000 167 1.0775 0.00000 168 1.3598 0.00000 169 1.4131 0.00000 170 1.9948 0.00000 171 2.0601 0.00000 172 2.2488 0.00000 173 2.3206 0.00000 174 2.5670 0.00000 175 2.5776 0.00000 176 2.6633 0.00000 177 2.7503 0.00000 178 2.8068 0.00000 179 2.9987 0.00000 180 3.0359 0.00000 181 3.0605 0.00000 182 3.1714 0.00000 183 3.1962 0.00000 184 3.3080 0.00000 185 3.3278 0.00000 186 3.4298 0.00000 187 3.4450 0.00000 188 3.6053 0.00000 189 3.6559 0.00000 190 3.7392 0.00000 191 3.8025 0.00000 192 3.8356 0.00000 193 3.9968 0.00000 194 4.0180 0.00000 195 4.1332 0.00000 196 4.2854 0.00000 197 4.3126 0.00000 198 4.3608 0.00000 199 4.4427 0.00000 200 4.5358 0.00000 201 4.5512 0.00000 202 4.6176 0.00000 203 4.7095 0.00000 204 4.7110 0.00000 205 4.8137 0.00000 206 4.9473 0.00000 207 4.9864 0.00000 208 5.0648 0.00000 209 5.1277 0.00000 210 5.2466 0.00000 211 5.3219 0.00000 212 5.4000 0.00000 213 5.4034 0.00000 214 5.4678 0.00000 215 5.4914 0.00000 216 5.5519 0.00000 217 5.6362 0.00000 218 5.6947 0.00000 219 5.7223 0.00000 220 5.7446 0.00000 221 5.8669 0.00000 222 5.8813 0.00000 223 5.9660 0.00000 224 5.9798 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3227 2.00000 2 -28.3227 2.00000 3 -26.3880 2.00000 4 -26.3880 2.00000 5 -25.6580 2.00000 6 -25.6580 2.00000 7 -25.4373 2.00000 8 -25.4373 2.00000 9 -25.0985 2.00000 10 -25.0985 2.00000 11 -25.0122 2.00000 12 -25.0122 2.00000 13 -24.5475 2.00000 14 -24.5475 2.00000 15 -24.4752 2.00000 16 -24.4744 2.00000 17 -24.1867 2.00000 18 -24.1867 2.00000 19 -24.1346 2.00000 20 -24.1346 2.00000 21 -23.9514 2.00000 22 -23.9514 2.00000 23 -23.4559 2.00000 24 -23.4559 2.00000 25 -23.2097 2.00000 26 -23.2097 2.00000 27 -22.1792 2.00000 28 -22.1791 2.00000 29 -21.8811 2.00000 30 -21.8810 2.00000 31 -21.5708 2.00000 32 -21.5707 2.00000 33 -21.2593 2.00000 34 -21.2591 2.00000 35 -20.3579 2.00000 36 -20.3570 2.00000 37 -20.3206 2.00000 38 -20.3200 2.00000 39 -20.1403 2.00000 40 -20.1398 2.00000 41 -14.5477 2.00000 42 -14.5477 2.00000 43 -14.1729 2.00000 44 -14.1729 2.00000 45 -13.5331 2.00000 46 -13.5331 2.00000 47 -13.3352 2.00000 48 -13.3352 2.00000 49 -13.0384 2.00000 50 -13.0384 2.00000 51 -12.8403 2.00000 52 -12.8403 2.00000 53 -12.6001 2.00000 54 -12.6001 2.00000 55 -11.6512 2.00000 56 -11.6512 2.00000 57 -11.5785 2.00000 58 -11.5785 2.00000 59 -11.4629 2.00000 60 -11.4629 2.00000 61 -11.2761 2.00000 62 -11.2761 2.00000 63 -11.0096 2.00000 64 -11.0095 2.00000 65 -10.7778 2.00000 66 -10.7775 2.00000 67 -10.6964 2.00000 68 -10.6963 2.00000 69 -10.6298 2.00000 70 -10.6297 2.00000 71 -10.1108 2.00000 72 -10.1108 2.00000 73 -10.0257 2.00000 74 -10.0257 2.00000 75 -9.9225 2.00000 76 -9.9225 2.00000 77 -9.6835 2.00000 78 -9.6835 2.00000 79 -9.6302 2.00000 80 -9.6301 2.00000 81 -9.6211 2.00000 82 -9.6211 2.00000 83 -9.4848 2.00000 84 -9.4847 2.00000 85 -9.0366 2.00000 86 -9.0365 2.00000 87 -8.5950 2.00000 88 -8.5950 2.00000 89 -8.4885 2.00000 90 -8.4885 2.00000 91 -8.3357 2.00000 92 -8.3357 2.00000 93 -8.2883 2.00000 94 -8.2883 2.00000 95 -8.1456 2.00000 96 -8.1456 2.00000 97 -8.0403 2.00000 98 -8.0401 2.00000 99 -7.9344 2.00000 100 -7.9344 2.00000 101 -7.8228 2.00000 102 -7.8228 2.00000 103 -7.7261 2.00000 104 -7.7261 2.00000 105 -7.6588 2.00000 106 -7.6588 2.00000 107 -7.6124 2.00000 108 -7.6123 2.00000 109 -7.5799 2.00000 110 -7.5797 2.00000 111 -7.5192 2.00000 112 -7.5192 2.00000 113 -7.4087 2.00000 114 -7.4087 2.00000 115 -7.0841 2.00000 116 -7.0839 2.00000 117 -6.8603 2.00000 118 -6.8602 2.00000 119 -6.7417 2.00000 120 -6.7417 2.00000 121 -6.6856 2.00000 122 -6.6853 2.00000 123 -6.4817 2.00000 124 -6.4815 2.00000 125 -6.1934 2.00000 126 -6.1933 2.00000 127 -6.0955 2.00000 128 -6.0954 2.00000 129 -5.9625 2.00000 130 -5.9624 2.00000 131 -5.8728 2.00000 132 -5.8727 2.00000 133 -5.5298 2.00000 134 -5.5297 2.00000 135 -5.3175 2.00000 136 -5.3174 2.00000 137 -4.9647 2.00000 138 -4.9647 2.00000 139 -4.7484 2.00000 140 -4.7483 2.00000 141 -4.5123 2.00000 142 -4.5122 2.00000 143 -4.4074 2.00000 144 -4.4074 2.00000 145 -4.2662 2.00000 146 -4.2661 2.00000 147 -3.9631 2.00000 148 -3.9626 2.00000 149 -3.8043 2.00000 150 -3.8036 2.00000 151 -3.7595 2.00000 152 -3.7590 2.00000 153 -3.4550 2.00000 154 -3.4549 2.00000 155 -2.4611 2.00000 156 -2.4606 2.00000 157 -2.2138 2.00000 158 -2.2132 2.00000 159 -1.9540 1.87406 160 -1.9532 1.86823 161 -1.5346 0.00000 162 -1.5346 0.00000 163 0.3914 0.00000 164 0.3914 0.00000 165 0.8185 0.00000 166 0.8185 0.00000 167 1.2710 0.00000 168 1.2710 0.00000 169 1.4572 0.00000 170 1.4572 0.00000 171 1.8028 0.00000 172 1.8029 0.00000 173 2.3737 0.00000 174 2.3738 0.00000 175 2.6035 0.00000 176 2.6035 0.00000 177 2.7907 0.00000 178 2.7907 0.00000 179 2.9774 0.00000 180 2.9774 0.00000 181 3.0933 0.00000 182 3.0933 0.00000 183 3.1826 0.00000 184 3.1826 0.00000 185 3.4421 0.00000 186 3.4421 0.00000 187 3.5817 0.00000 188 3.5817 0.00000 189 3.7146 0.00000 190 3.7147 0.00000 191 3.8687 0.00000 192 3.8687 0.00000 193 4.0828 0.00000 194 4.0828 0.00000 195 4.2555 0.00000 196 4.2556 0.00000 197 4.3424 0.00000 198 4.3425 0.00000 199 4.4686 0.00000 200 4.4686 0.00000 201 4.6086 0.00000 202 4.6087 0.00000 203 4.7369 0.00000 204 4.7369 0.00000 205 4.8358 0.00000 206 4.8360 0.00000 207 5.0205 0.00000 208 5.0205 0.00000 209 5.1651 0.00000 210 5.1651 0.00000 211 5.2409 0.00000 212 5.2410 0.00000 213 5.3579 0.00000 214 5.3581 0.00000 215 5.4868 0.00000 216 5.4868 0.00000 217 5.6281 0.00000 218 5.6281 0.00000 219 5.6838 0.00000 220 5.6843 0.00000 221 5.8109 0.00000 222 5.8110 0.00000 223 5.9116 0.00000 224 5.9117 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3215 2.00000 2 -28.3197 2.00000 3 -26.3885 2.00000 4 -26.3872 2.00000 5 -25.6770 2.00000 6 -25.6354 2.00000 7 -25.4552 2.00000 8 -25.4239 2.00000 9 -25.1008 2.00000 10 -25.1002 2.00000 11 -25.0316 2.00000 12 -25.0110 2.00000 13 -24.6004 2.00000 14 -24.5814 2.00000 15 -24.4745 2.00000 16 -24.4736 2.00000 17 -24.2263 2.00000 18 -24.2260 2.00000 19 -24.0721 2.00000 20 -24.0279 2.00000 21 -23.9530 2.00000 22 -23.9137 2.00000 23 -23.4615 2.00000 24 -23.4571 2.00000 25 -23.2128 2.00000 26 -23.2013 2.00000 27 -22.1782 2.00000 28 -22.1744 2.00000 29 -21.9088 2.00000 30 -21.8981 2.00000 31 -21.5699 2.00000 32 -21.5284 2.00000 33 -21.2881 2.00000 34 -21.2279 2.00000 35 -20.3590 2.00000 36 -20.3539 2.00000 37 -20.3375 2.00000 38 -20.3283 2.00000 39 -20.1463 2.00000 40 -20.1184 2.00000 41 -14.6770 2.00000 42 -14.5273 2.00000 43 -14.1803 2.00000 44 -14.1671 2.00000 45 -13.7341 2.00000 46 -13.4197 2.00000 47 -13.3777 2.00000 48 -13.3340 2.00000 49 -13.1331 2.00000 50 -13.0167 2.00000 51 -12.8599 2.00000 52 -12.8396 2.00000 53 -12.5624 2.00000 54 -12.5276 2.00000 55 -11.7198 2.00000 56 -11.6205 2.00000 57 -11.5493 2.00000 58 -11.5301 2.00000 59 -11.4285 2.00000 60 -11.3262 2.00000 61 -11.1915 2.00000 62 -11.1672 2.00000 63 -10.9931 2.00000 64 -10.9917 2.00000 65 -10.8347 2.00000 66 -10.7717 2.00000 67 -10.6931 2.00000 68 -10.6756 2.00000 69 -10.6264 2.00000 70 -10.5510 2.00000 71 -10.1370 2.00000 72 -10.0797 2.00000 73 -10.0023 2.00000 74 -9.9879 2.00000 75 -9.9289 2.00000 76 -9.8916 2.00000 77 -9.7940 2.00000 78 -9.7455 2.00000 79 -9.7405 2.00000 80 -9.6164 2.00000 81 -9.5908 2.00000 82 -9.5454 2.00000 83 -9.4829 2.00000 84 -9.3753 2.00000 85 -9.1000 2.00000 86 -9.0838 2.00000 87 -8.6700 2.00000 88 -8.5668 2.00000 89 -8.5100 2.00000 90 -8.4965 2.00000 91 -8.4218 2.00000 92 -8.3795 2.00000 93 -8.2328 2.00000 94 -8.1946 2.00000 95 -8.1730 2.00000 96 -8.0823 2.00000 97 -8.0564 2.00000 98 -8.0250 2.00000 99 -7.9949 2.00000 100 -7.9265 2.00000 101 -7.8704 2.00000 102 -7.8362 2.00000 103 -7.7588 2.00000 104 -7.7506 2.00000 105 -7.6863 2.00000 106 -7.6694 2.00000 107 -7.6139 2.00000 108 -7.5837 2.00000 109 -7.5814 2.00000 110 -7.5497 2.00000 111 -7.4963 2.00000 112 -7.4851 2.00000 113 -7.4373 2.00000 114 -7.4334 2.00000 115 -7.1374 2.00000 116 -7.0475 2.00000 117 -6.9277 2.00000 118 -6.8032 2.00000 119 -6.7380 2.00000 120 -6.7375 2.00000 121 -6.6777 2.00000 122 -6.6363 2.00000 123 -6.4988 2.00000 124 -6.3378 2.00000 125 -6.2405 2.00000 126 -6.2264 2.00000 127 -6.1846 2.00000 128 -6.1320 2.00000 129 -5.9787 2.00000 130 -5.9693 2.00000 131 -5.9211 2.00000 132 -5.9210 2.00000 133 -5.6217 2.00000 134 -5.4916 2.00000 135 -5.2955 2.00000 136 -5.2793 2.00000 137 -4.9918 2.00000 138 -4.9786 2.00000 139 -4.8640 2.00000 140 -4.7778 2.00000 141 -4.5029 2.00000 142 -4.5009 2.00000 143 -4.4022 2.00000 144 -4.3440 2.00000 145 -4.2704 2.00000 146 -4.2577 2.00000 147 -3.9728 2.00000 148 -3.9523 2.00000 149 -3.8362 2.00000 150 -3.7954 2.00000 151 -3.7751 2.00000 152 -3.7365 2.00000 153 -3.4528 2.00000 154 -3.4382 2.00000 155 -2.4945 2.00000 156 -2.4329 2.00000 157 -2.2285 2.00000 158 -2.1842 2.00000 159 -1.9580 1.89957 160 -1.9527 1.86488 161 -1.2412 0.00000 162 -1.2409 0.00000 163 -0.1989 0.00000 164 -0.0580 0.00000 165 0.7583 0.00000 166 0.8643 0.00000 167 1.2075 0.00000 168 1.5541 0.00000 169 1.6720 0.00000 170 1.7075 0.00000 171 1.9177 0.00000 172 1.9719 0.00000 173 2.4299 0.00000 174 2.4958 0.00000 175 2.5624 0.00000 176 2.6404 0.00000 177 2.7043 0.00000 178 2.7791 0.00000 179 2.8869 0.00000 180 2.9887 0.00000 181 3.1157 0.00000 182 3.2164 0.00000 183 3.2602 0.00000 184 3.2785 0.00000 185 3.2967 0.00000 186 3.3246 0.00000 187 3.5168 0.00000 188 3.5653 0.00000 189 3.6123 0.00000 190 3.7213 0.00000 191 3.8399 0.00000 192 3.8601 0.00000 193 3.9516 0.00000 194 4.0627 0.00000 195 4.1656 0.00000 196 4.1928 0.00000 197 4.2913 0.00000 198 4.3392 0.00000 199 4.4522 0.00000 200 4.5309 0.00000 201 4.6803 0.00000 202 4.6877 0.00000 203 4.8059 0.00000 204 4.8092 0.00000 205 4.9014 0.00000 206 5.0028 0.00000 207 5.0258 0.00000 208 5.0552 0.00000 209 5.1267 0.00000 210 5.1358 0.00000 211 5.2743 0.00000 212 5.3250 0.00000 213 5.4542 0.00000 214 5.4803 0.00000 215 5.5249 0.00000 216 5.5531 0.00000 217 5.6035 0.00000 218 5.6051 0.00000 219 5.6585 0.00000 220 5.7280 0.00000 221 5.7805 0.00000 222 5.8500 0.00000 223 5.8764 0.00000 224 5.9568 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.001 0.006 -0.004 9.683 30.961 0.002 0.010 -0.007 0.004 0.022 -0.014 0.000 0.002 6.911 0.001 -0.000 10.345 0.001 -0.000 0.002 0.010 0.001 6.912 0.001 0.001 10.347 0.002 -0.001 -0.007 -0.000 0.001 6.911 -0.000 0.002 10.344 0.001 0.004 10.345 0.001 -0.000 14.564 0.002 -0.001 0.006 0.022 0.001 10.347 0.002 0.002 14.566 0.003 -0.004 -0.014 -0.000 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.006 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.010 -0.036 0.022 0.001 0.004 -0.004 0.006 0.003 -0.009 -0.016 0.014 -0.041 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.010 0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.002 0.002 0.003 -0.001 -0.006 -0.036 0.001 0.000 0.097 -0.009 -0.000 -0.011 0.001 -0.002 0.002 -0.000 0.018 -0.010 0.022 -0.001 0.002 -0.009 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.017 -0.000 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.000 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.016 0.001 -0.001 0.018 -0.017 0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.006 0.014 -0.001 -0.006 -0.010 -0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289686 Edisp (eV): -5.15665 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78063.47158 78028.63297-84603.05009 -158.51835 584.54193 0.26169 Hartree 82813.38294 83014.90309-77074.08456 -60.36201 284.00500 28.34292 E(xc) -1469.30951 -1470.67716 -1472.08133 -0.64273 1.58697 -0.24128 Local ************************157355.96529 195.68879 -796.02655 -39.53751 n-local -843.70030 -839.03706 -852.69341 -1.06611 2.83659 0.78731 augment 204.97458 213.39786 217.12325 1.44046 -4.86706 0.81398 Kinetic 6038.70042 6147.58662 6218.19323 22.65373 -72.84207 11.23677 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66741 -6.67228 -5.66206 0.05090 0.08465 -0.05426 ------------------------------------------------------------------------------------- Total 1.97373 -2.48243 -3.55102 -0.75532 -0.68054 1.60962 in kB 1.70372 -2.14284 -3.06525 -0.65199 -0.58744 1.38943 external pressure = -1.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.420E+01 -.447E+01 0.148E+03 -.344E+01 0.421E+01 -.149E+03 -.803E+00 0.320E+00 0.121E+01 0.359E-03 -.268E-02 0.107E-02 0.420E+01 -.448E+01 0.148E+03 -.344E+01 0.421E+01 -.149E+03 -.803E+00 0.320E+00 0.121E+01 -.495E-03 0.274E-02 0.184E-02 0.591E+01 -.308E+01 -.279E+03 -.598E+01 0.258E+01 0.278E+03 0.132E+00 0.581E+00 0.130E+01 -.356E-05 -.560E-04 -.205E-02 0.591E+01 -.308E+01 -.279E+03 -.598E+01 0.258E+01 0.278E+03 0.132E+00 0.581E+00 0.130E+01 -.960E-05 0.405E-04 -.201E-02 -.984E+00 -.121E+02 -.284E+03 0.100E+01 0.143E+02 0.279E+03 -.483E-01 -.233E+01 0.502E+01 0.878E-04 -.541E-03 -.631E-02 0.426E+01 0.926E+01 0.989E+03 -.557E+01 -.111E+02 -.995E+03 0.127E+01 0.180E+01 0.595E+01 -.749E-04 -.117E-02 0.271E-01 -.984E+00 -.121E+02 -.284E+03 0.100E+01 0.143E+02 0.279E+03 -.483E-01 -.233E+01 0.502E+01 0.219E-03 0.181E-03 -.530E-02 0.426E+01 0.926E+01 0.989E+03 -.557E+01 -.111E+02 -.995E+03 0.127E+01 0.180E+01 0.595E+01 0.656E-03 0.151E-02 -.687E-02 -.189E+03 0.108E+03 -.217E+03 0.224E+03 -.130E+03 0.210E+03 -.359E+02 0.212E+02 0.661E+01 -.465E-03 0.515E-03 -.598E-02 0.210E+03 -.169E+03 0.108E+04 -.241E+03 0.199E+03 -.109E+04 0.315E+02 -.302E+02 0.127E+02 0.149E-01 -.203E-01 0.910E-02 -.189E+03 0.108E+03 -.217E+03 0.224E+03 -.130E+03 0.210E+03 -.359E+02 0.212E+02 0.661E+01 -.347E-03 0.450E-03 -.723E-02 0.210E+03 -.169E+03 0.108E+04 -.241E+03 0.199E+03 -.109E+04 0.315E+02 -.302E+02 0.127E+02 -.103E-01 0.170E-01 0.122E-01 -.250E+02 -.850E+02 -.838E+03 0.275E+02 0.962E+02 0.872E+03 -.238E+01 -.112E+02 -.340E+02 0.594E-04 -.222E-03 -.637E-02 0.545E+01 0.215E+03 0.127E+04 -.677E+01 -.253E+03 -.131E+04 0.132E+01 0.377E+02 0.379E+02 -.514E-03 -.174E-01 0.225E-02 -.250E+02 -.850E+02 -.838E+03 0.275E+02 0.962E+02 0.872E+03 -.238E+01 -.112E+02 -.340E+02 0.969E-04 0.197E-03 -.610E-02 0.545E+01 0.215E+03 0.127E+04 -.677E+01 -.253E+03 -.131E+04 0.132E+01 0.377E+02 0.379E+02 0.831E-03 0.233E-01 0.219E-01 -.647E+01 -.201E+03 0.660E+02 0.792E+01 0.240E+03 -.981E+02 -.147E+01 -.389E+02 0.320E+02 0.153E-03 -.936E-03 -.525E-02 0.538E+02 0.116E+03 0.504E+03 -.597E+02 -.130E+03 -.474E+03 0.584E+01 0.143E+02 -.298E+02 -.267E-02 -.115E-01 0.268E-01 -.647E+01 -.201E+03 0.660E+02 0.792E+01 0.240E+03 -.981E+02 -.147E+01 -.389E+02 0.320E+02 0.479E-03 0.141E-02 -.489E-02 0.538E+02 0.116E+03 0.504E+03 -.597E+02 -.130E+03 -.474E+03 0.584E+01 0.143E+02 -.298E+02 0.336E-02 0.125E-01 -.141E-01 0.176E+03 0.128E+03 -.194E+03 -.208E+03 -.154E+03 0.184E+03 0.321E+02 0.256E+02 0.987E+01 -.348E-03 -.354E-03 -.717E-02 -.253E+03 -.899E+02 0.103E+04 0.290E+03 0.108E+03 -.103E+04 -.369E+02 -.177E+02 0.636E+01 0.130E-01 0.987E-02 0.146E-01 0.176E+03 0.128E+03 -.194E+03 -.208E+03 -.154E+03 0.184E+03 0.321E+02 0.256E+02 0.987E+01 -.962E-04 -.344E-03 -.559E-02 -.253E+03 -.898E+02 0.103E+04 0.290E+03 0.108E+03 -.103E+04 -.369E+02 -.177E+02 0.636E+01 -.171E-01 -.119E-01 0.529E-02 -.244E+02 -.246E+02 0.237E+03 0.145E+02 0.277E+02 -.276E+03 0.985E+01 -.317E+01 0.393E+02 -.101E-02 -.261E-02 0.119E-02 0.274E+02 0.383E+02 0.561E+03 -.222E+02 -.488E+02 -.533E+03 -.504E+01 0.104E+02 -.281E+02 0.662E-02 -.128E-01 0.470E-02 -.244E+02 -.246E+02 0.237E+03 0.145E+02 0.277E+02 -.276E+03 0.985E+01 -.317E+01 0.393E+02 0.624E-03 0.291E-02 -.185E-02 0.274E+02 0.383E+02 0.561E+03 -.222E+02 -.488E+02 -.533E+03 -.504E+01 0.104E+02 -.281E+02 -.649E-02 0.126E-01 0.100E-01 -.292E+02 0.429E+02 0.748E+02 0.665E+02 -.628E+02 -.712E+02 -.373E+02 0.199E+02 -.365E+01 -.610E-03 0.189E-02 -.283E-02 0.526E+02 -.584E+02 0.785E+03 -.797E+02 0.699E+02 -.777E+03 0.271E+02 -.115E+02 -.797E+01 0.550E-02 0.188E-01 0.744E-02 -.293E+02 0.429E+02 0.748E+02 0.665E+02 -.628E+02 -.712E+02 -.373E+02 0.199E+02 -.365E+01 0.697E-03 -.307E-02 -.220E-02 0.526E+02 -.583E+02 0.785E+03 -.797E+02 0.699E+02 -.777E+03 0.271E+02 -.115E+02 -.797E+01 -.676E-02 -.191E-01 0.931E-02 0.425E+02 -.192E+02 0.208E+03 -.645E+02 0.357E+02 -.183E+03 0.219E+02 -.166E+02 -.253E+02 -.661E-03 -.201E-02 -.476E-02 -.478E+02 -.479E+01 0.497E+03 0.338E+02 -.122E+02 -.472E+03 0.140E+02 0.170E+02 -.249E+02 0.483E-02 -.156E-02 0.137E-01 0.425E+02 -.192E+02 0.208E+03 -.645E+02 0.357E+02 -.183E+03 0.219E+02 -.166E+02 -.253E+02 -.168E-03 0.276E-02 0.102E-01 -.478E+02 -.479E+01 0.497E+03 0.338E+02 -.122E+02 -.472E+03 0.140E+02 0.170E+02 -.249E+02 -.439E-02 0.140E-02 -.201E-02 0.532E+01 -.591E+01 -.752E+03 -.219E+02 0.908E+01 0.779E+03 0.166E+02 -.315E+01 -.274E+02 0.400E-03 -.468E-03 -.644E-02 -.444E+01 0.121E+01 -.108E+04 -.517E+01 0.288E+02 0.110E+04 0.962E+01 -.302E+02 -.205E+02 0.432E-03 -.530E-03 -.550E-02 0.532E+01 -.591E+01 -.752E+03 -.219E+02 0.908E+01 0.779E+03 0.166E+02 -.315E+01 -.274E+02 0.442E-03 -.843E-04 -.662E-02 -.444E+01 0.121E+01 -.108E+04 -.517E+01 0.288E+02 0.110E+04 0.962E+01 -.302E+02 -.205E+02 0.435E-03 -.429E-03 -.534E-02 0.101E+02 -.515E+01 -.777E+03 0.500E+01 0.804E+01 0.806E+03 -.152E+02 -.289E+01 -.291E+02 -.566E-03 0.619E-03 -.644E-02 -.294E+02 0.456E+01 -.104E+04 0.645E+02 0.705E+01 0.105E+04 -.349E+02 -.115E+02 -.227E+01 0.300E-03 -.125E-03 -.571E-02 0.101E+02 -.515E+01 -.777E+03 0.500E+01 0.804E+01 0.806E+03 -.152E+02 -.289E+01 -.291E+02 -.513E-03 0.229E-03 -.624E-02 -.294E+02 0.456E+01 -.104E+04 0.645E+02 0.705E+01 0.105E+04 -.349E+02 -.115E+02 -.227E+01 0.327E-03 -.186E-03 -.589E-02 0.109E+02 -.521E+02 -.108E+04 -.826E+01 0.718E+02 0.104E+04 -.256E+01 -.199E+02 0.380E+02 -.499E-03 -.205E-04 -.217E-02 0.953E+01 0.568E+01 -.453E+03 -.940E+01 -.164E+01 0.483E+03 -.706E-01 -.405E+01 -.296E+02 0.149E-03 0.197E-04 -.669E-02 0.109E+02 -.521E+02 -.108E+04 -.826E+01 0.718E+02 0.104E+04 -.256E+01 -.199E+02 0.380E+02 -.503E-03 -.107E-03 -.216E-02 0.953E+01 0.568E+01 -.453E+03 -.940E+01 -.164E+01 0.483E+03 -.706E-01 -.405E+01 -.296E+02 0.198E-03 -.454E-03 -.757E-02 0.102E+02 -.430E+02 -.318E+02 -.124E+02 0.483E+02 0.378E+02 0.221E+01 -.521E+01 -.602E+01 -.723E-04 -.175E-03 -.261E-03 0.103E+01 0.186E+02 0.172E+03 0.925E+00 -.218E+02 -.178E+03 -.202E+01 0.314E+01 0.517E+01 0.247E-02 -.317E-02 -.102E-03 0.102E+02 -.430E+02 -.318E+02 -.124E+02 0.483E+02 0.378E+02 0.221E+01 -.521E+01 -.602E+01 0.455E-04 0.204E-03 -.748E-03 0.104E+01 0.186E+02 0.172E+03 0.925E+00 -.218E+02 -.178E+03 -.202E+01 0.314E+01 0.517E+01 -.253E-02 0.328E-02 0.338E-02 -.495E+02 0.361E+02 0.242E+01 0.553E+02 -.413E+02 0.692E+00 -.573E+01 0.512E+01 -.307E+01 -.157E-03 -.412E-03 -.158E-03 0.345E+02 -.214E+02 0.124E+03 -.392E+02 0.263E+02 -.126E+03 0.459E+01 -.490E+01 0.185E+01 0.861E-03 -.271E-02 0.256E-02 -.495E+02 0.361E+02 0.242E+01 0.553E+02 -.413E+02 0.692E+00 -.573E+01 0.512E+01 -.307E+01 0.965E-04 0.454E-03 -.383E-03 0.345E+02 -.214E+02 0.124E+03 -.392E+02 0.263E+02 -.126E+03 0.459E+01 -.490E+01 0.185E+01 -.777E-03 0.266E-02 -.240E-04 0.645E+02 0.301E+02 0.528E+02 -.716E+02 -.334E+02 -.558E+02 0.703E+01 0.330E+01 0.303E+01 -.210E-04 0.520E-03 -.215E-03 -.388E+02 -.221E+02 0.118E+03 0.455E+02 0.257E+02 -.117E+03 -.655E+01 -.356E+01 -.625E+00 0.177E-02 0.280E-02 -.753E-04 0.645E+02 0.301E+02 0.528E+02 -.716E+02 -.334E+02 -.558E+02 0.703E+01 0.330E+01 0.303E+01 0.225E-03 -.521E-03 -.133E-03 -.388E+02 -.221E+02 0.118E+03 0.455E+02 0.257E+02 -.117E+03 -.655E+01 -.356E+01 -.625E+00 -.176E-02 -.278E-02 0.280E-02 0.211E+02 -.571E+02 -.144E+02 -.229E+02 0.646E+02 0.173E+02 0.179E+01 -.746E+01 -.297E+01 -.123E-03 0.255E-03 -.812E-03 -.128E+02 0.283E+02 0.194E+03 0.137E+02 -.344E+02 -.198E+03 -.951E+00 0.601E+01 0.463E+01 0.151E-02 0.485E-02 0.180E-02 0.211E+02 -.571E+02 -.144E+02 -.229E+02 0.646E+02 0.173E+02 0.179E+01 -.746E+01 -.297E+01 0.391E-04 -.255E-03 -.351E-03 -.128E+02 0.283E+02 0.194E+03 0.137E+02 -.344E+02 -.198E+03 -.951E+00 0.601E+01 0.463E+01 -.162E-02 -.478E-02 0.151E-02 -.689E+02 -.215E+01 0.547E+02 0.766E+02 0.148E+01 -.560E+02 -.781E+01 0.589E+00 0.119E+01 -.219E-03 -.460E-03 -.837E-03 0.131E+01 -.502E+01 0.159E+03 -.455E+01 0.566E+01 -.164E+03 0.323E+01 -.671E+00 0.505E+01 0.234E-02 -.289E-03 0.421E-02 -.689E+02 -.215E+01 0.547E+02 0.766E+02 0.148E+01 -.560E+02 -.781E+01 0.589E+00 0.119E+01 0.385E-03 0.359E-03 0.172E-02 0.132E+01 -.502E+01 0.159E+03 -.455E+01 0.566E+01 -.164E+03 0.323E+01 -.671E+00 0.505E+01 -.221E-02 0.184E-03 -.127E-02 0.281E+02 0.362E+02 0.844E+02 -.304E+02 -.409E+02 -.884E+02 0.234E+01 0.463E+01 0.404E+01 0.931E-04 0.483E-04 -.139E-02 -.596E+02 -.405E+02 0.104E+03 0.664E+02 0.450E+02 -.105E+03 -.670E+01 -.443E+01 0.104E+01 0.126E-03 0.363E-03 0.196E-02 0.281E+02 0.362E+02 0.844E+02 -.304E+02 -.409E+02 -.884E+02 0.234E+01 0.463E+01 0.404E+01 -.145E-03 -.875E-05 0.290E-02 -.596E+02 -.405E+02 0.104E+03 0.664E+02 0.450E+02 -.105E+03 -.670E+01 -.443E+01 0.104E+01 -.165E-03 -.366E-03 0.127E-03 0.302E+01 -.158E+02 -.438E+02 -.415E+01 0.197E+02 0.383E+02 0.110E+01 -.386E+01 0.546E+01 -.409E-04 0.504E-04 -.117E-02 0.203E+02 0.785E+02 -.183E+03 -.221E+02 -.866E+02 0.184E+03 0.188E+01 0.803E+01 -.648E+00 0.595E-04 -.940E-04 -.905E-03 0.302E+01 -.158E+02 -.438E+02 -.415E+01 0.197E+02 0.383E+02 0.110E+01 -.386E+01 0.546E+01 -.306E-04 0.128E-03 -.125E-02 0.203E+02 0.785E+02 -.183E+03 -.221E+02 -.866E+02 0.184E+03 0.188E+01 0.803E+01 -.648E+00 0.614E-04 -.946E-04 -.875E-03 -.478E+02 0.174E+02 -.101E+03 0.536E+02 -.216E+02 0.992E+02 -.579E+01 0.422E+01 0.149E+01 0.159E-03 -.119E-03 -.107E-02 -.429E+02 0.414E+01 -.129E+03 0.482E+02 -.373E+01 0.124E+03 -.527E+01 -.353E+00 0.446E+01 0.139E-03 -.378E-04 -.113E-02 -.478E+02 0.174E+02 -.101E+03 0.536E+02 -.216E+02 0.992E+02 -.579E+01 0.422E+01 0.149E+01 0.169E-03 -.391E-04 -.109E-02 -.429E+02 0.414E+01 -.129E+03 0.482E+02 -.373E+01 0.124E+03 -.527E+01 -.353E+00 0.446E+01 0.144E-03 -.151E-04 -.109E-02 0.474E+02 0.198E+02 -.105E+03 -.536E+02 -.240E+02 0.103E+03 0.613E+01 0.414E+01 0.160E+01 -.135E-03 0.524E-05 -.107E-02 0.678E+02 -.197E+02 -.224E+03 -.748E+02 0.215E+02 0.228E+03 0.697E+01 -.183E+01 -.434E+01 -.115E-03 0.934E-04 -.632E-03 0.474E+02 0.198E+02 -.105E+03 -.536E+02 -.240E+02 0.103E+03 0.613E+01 0.414E+01 0.160E+01 -.130E-03 -.760E-04 -.106E-02 0.678E+02 -.197E+02 -.224E+03 -.748E+02 0.215E+02 0.228E+03 0.697E+01 -.183E+01 -.434E+01 -.114E-03 0.864E-04 -.650E-03 -.237E+01 -.229E+02 -.498E+02 0.346E+01 0.274E+02 0.443E+02 -.114E+01 -.447E+01 0.550E+01 -.373E-04 0.144E-03 -.120E-02 0.515E+01 0.461E+02 -.126E+03 -.685E+01 -.520E+02 0.122E+03 0.163E+01 0.577E+01 0.417E+01 0.425E-04 -.132E-04 -.988E-03 -.237E+01 -.229E+02 -.498E+02 0.346E+01 0.274E+02 0.443E+02 -.114E+01 -.447E+01 0.550E+01 -.221E-04 0.655E-04 -.111E-02 0.515E+01 0.461E+02 -.126E+03 -.685E+01 -.520E+02 0.122E+03 0.163E+01 0.577E+01 0.417E+01 0.473E-04 -.554E-05 -.103E-02 0.693E+02 -.331E+01 -.232E+03 -.759E+02 0.341E+01 0.237E+03 0.661E+01 -.578E-01 -.497E+01 -.157E-04 0.236E-04 -.149E-03 0.390E+02 0.179E+00 -.121E+01 -.455E+02 -.459E+00 -.387E+01 0.639E+01 0.246E+00 0.502E+01 -.223E-04 0.920E-04 -.105E-02 0.693E+02 -.331E+01 -.232E+03 -.759E+02 0.341E+01 0.237E+03 0.661E+01 -.578E-01 -.497E+01 -.141E-04 0.165E-04 -.148E-03 0.390E+02 0.179E+00 -.121E+01 -.455E+02 -.459E+00 -.387E+01 0.639E+01 0.246E+00 0.502E+01 0.606E-05 -.173E-04 -.126E-02 -.634E+02 0.280E+02 -.229E+03 0.698E+02 -.313E+02 0.233E+03 -.637E+01 0.337E+01 -.411E+01 0.306E-04 -.348E-04 -.124E-03 -.305E+02 0.150E+02 -.164E+02 0.366E+02 -.169E+02 0.127E+02 -.614E+01 0.198E+01 0.378E+01 0.230E-04 -.869E-04 -.122E-02 -.634E+02 0.280E+02 -.229E+03 0.698E+02 -.313E+02 0.233E+03 -.637E+01 0.337E+01 -.411E+01 0.306E-04 -.267E-04 -.123E-03 -.305E+02 0.150E+02 -.164E+02 0.366E+02 -.169E+02 0.127E+02 -.614E+01 0.198E+01 0.378E+01 0.286E-04 -.989E-05 -.999E-03 ----------------------------------------------------------------------------------------------- 0.782E+01 0.816E+02 0.716E+02 -.803E-12 0.448E-12 0.218E-11 -.782E+01 -.816E+02 -.716E+02 0.960E-03 0.176E-03 0.777E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08592 -0.10752 15.10628 -0.019603 0.056373 -0.031423 3.51931 4.84278 15.10628 -0.019603 0.056373 -0.031423 6.78984 9.11285 21.19747 0.066649 0.063889 -0.041028 3.18460 4.16255 21.19747 0.066649 0.063889 -0.041028 3.15090 8.07419 18.85456 -0.009004 -0.133890 0.059974 3.86825 1.69251 12.54065 -0.047290 -0.003832 -0.073299 6.75613 3.12390 18.85456 -0.009004 -0.133890 0.059974 0.26302 6.64281 12.54065 -0.047290 -0.003832 -0.073299 0.79102 2.30481 18.74467 -0.050653 0.035281 -0.051624 6.42688 7.67814 12.38547 0.024121 -0.011747 0.011654 4.39625 7.25510 18.74467 -0.050653 0.035281 -0.051624 2.82164 2.72785 12.38547 0.024121 -0.011747 0.011654 3.09261 8.62531 20.30032 0.110307 0.013998 -0.232715 3.82876 0.65357 11.53589 -0.007089 0.062455 0.099391 6.69784 3.67502 20.30032 0.110307 0.013998 -0.232715 0.22353 5.60386 11.53589 -0.007089 0.062455 0.099391 3.15171 9.18663 17.93122 -0.024921 0.123521 -0.079423 3.65370 1.04326 13.95436 -0.061568 -0.014149 -0.004068 6.75695 4.23634 17.93122 -0.024921 0.123521 -0.079423 0.04847 5.99355 13.95436 -0.061568 -0.014149 -0.004068 1.97760 7.15852 18.68862 0.052933 0.026834 0.112155 5.21819 2.36161 12.62528 0.050584 0.030697 0.046633 5.58284 2.20823 18.68862 0.052933 0.026834 0.112155 1.61296 7.31190 12.62528 0.050584 0.030697 0.046633 1.38591 0.78313 16.35478 -0.035635 -0.017919 -0.005599 5.36419 8.96111 14.35208 0.176125 -0.081099 -0.080301 4.99114 5.73343 16.35478 -0.035635 -0.017919 -0.005599 1.75895 4.01082 14.35208 0.176125 -0.081099 -0.080301 2.25505 4.90233 16.91380 -0.031943 0.023346 0.046883 4.85015 4.81675 13.63035 -0.035296 -0.000553 0.002355 5.86029 -0.04797 16.91380 -0.031943 0.023346 0.046883 1.24491 9.76704 13.63035 -0.035296 -0.000553 0.002355 0.56691 7.86216 15.74635 -0.045319 -0.015115 0.061262 6.64834 1.94861 14.71240 0.018028 -0.029002 0.160147 4.17215 2.91186 15.74635 -0.045319 -0.015115 0.061262 3.04310 6.89891 14.71240 0.018028 -0.029002 0.160147 1.13712 0.54915 20.61930 -0.004098 0.005212 -0.063796 1.21397 8.06461 22.02000 -0.002712 -0.159522 -0.000966 4.74236 5.49945 20.61930 -0.004098 0.005212 -0.063796 4.81921 3.11432 22.02000 -0.002712 -0.159522 -0.000966 1.62509 5.36022 20.63246 -0.013895 0.005973 0.002903 1.95121 2.68643 22.07171 0.156110 0.095607 0.043827 5.23033 0.40993 20.63246 -0.013895 0.005973 0.002903 5.55645 7.63672 22.07171 0.156110 0.095607 0.043827 3.18399 5.26577 23.08413 0.052811 -0.106232 0.010006 3.25284 3.08466 19.51326 0.059110 0.004972 -0.053982 6.78922 0.31547 23.08413 0.052811 -0.106232 0.010006 6.85807 8.03496 19.51326 0.059110 0.004972 -0.053982 1.13368 1.38352 17.08152 -0.014150 0.019430 -0.007198 5.69398 8.46374 13.51539 -0.054869 -0.028382 0.019636 4.73891 6.33381 17.08152 -0.014150 0.019430 -0.007198 2.08874 3.51344 13.51539 -0.054869 -0.028382 0.019636 2.05630 0.18548 16.73915 0.029324 -0.021584 0.019551 4.70696 9.67492 14.07090 -0.054348 0.032060 -0.022514 5.66154 5.13577 16.73915 0.029324 -0.021584 0.019551 1.10172 4.72463 14.07090 -0.054348 0.032060 -0.022514 1.41789 4.53729 16.56652 0.041764 -0.009794 -0.020620 5.72849 5.27811 13.71053 0.060203 0.061238 0.065291 5.02312 9.48759 16.56652 0.041764 -0.009794 -0.020620 2.12326 0.32782 13.71053 0.060203 0.061238 0.065291 2.02205 5.78770 17.26027 -0.011547 0.004125 -0.037573 4.98881 4.02989 13.03923 -0.040771 -0.056520 0.005077 5.62728 0.83741 17.26027 -0.011547 0.004125 -0.037573 1.38357 8.98018 13.03923 -0.040771 -0.056520 0.005077 1.53877 7.78737 15.59162 -0.047576 -0.057713 -0.100369 6.09817 2.07597 13.84449 -0.023540 -0.043459 -0.115694 5.14400 2.83708 15.59162 -0.047576 -0.057713 -0.100369 2.49294 7.02627 13.84449 -0.023540 -0.043459 -0.115694 0.22593 7.14352 15.10155 0.035502 0.025116 0.037628 0.24826 2.48777 14.57604 0.049899 0.006754 -0.017397 3.83116 2.19323 15.10155 0.035502 0.025116 0.037628 3.85350 7.43807 14.57604 0.049899 0.006754 -0.017397 0.97935 1.12486 19.79738 -0.049409 0.064233 0.001757 0.99915 7.11423 22.08793 0.034467 -0.015145 -0.083318 4.58459 6.07516 19.79738 -0.049409 0.064233 0.001757 4.60439 2.16393 22.08793 0.034467 -0.015145 -0.083318 1.92629 9.87101 20.40426 0.003244 0.066400 -0.045588 1.97948 8.10374 21.35719 -0.035267 0.049350 0.192813 5.53152 4.92071 20.40426 0.003244 0.066400 -0.045588 5.58472 3.15344 21.35719 -0.035267 0.049350 0.192813 0.82106 4.81953 20.40499 -0.073471 -0.071290 0.110879 1.14061 2.89206 22.56456 -0.101188 0.019485 0.014038 4.42630 -0.13077 20.40499 -0.073471 -0.071290 0.110879 4.74585 7.84236 22.56456 -0.101188 0.019485 0.014038 1.77722 5.98189 19.85653 -0.029817 0.017544 0.016533 1.70664 1.89776 21.50305 -0.054139 -0.084423 0.006852 5.38245 1.03159 19.85653 -0.029817 0.017544 0.016533 5.31187 6.84805 21.50305 -0.054139 -0.084423 0.006852 2.41499 5.25546 23.68478 -0.004709 0.028354 -0.018268 2.48668 3.05347 18.89910 -0.061316 -0.013190 -0.036118 6.02022 0.30516 23.68478 -0.004709 0.028354 -0.018268 6.09191 8.00376 18.89910 -0.061316 -0.013190 -0.036118 0.31079 -0.08724 23.59095 0.062439 -0.014008 0.040661 0.46570 7.77277 19.00715 -0.038476 0.046318 0.034972 3.91602 4.86306 23.59095 0.062439 -0.014008 0.040661 4.07094 2.82247 19.00715 -0.038476 0.046318 0.034972 ----------------------------------------------------------------------------------- total drift: -0.000308 0.001996 -0.009507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2301144525 eV energy without entropy= -504.2091464474 energy(sigma->0) = -504.21963045 d Force = 0.2372608E-01[ 0.799E-02, 0.395E-01] d Energy = 0.2363671E-01 0.894E-04 d Force = 0.3709026E+02[ 0.372E+02, 0.370E+02] d Ewald = 0.3709037E+02-0.108E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023637 1 .order -0.023726 -0.039462 -0.007990 (g-gl).g = 0.942E-01 g.g = 0.943E-01 gl.gl = 0.999E-01 g(Force) = 0.943E-01 g(Stress)= 0.000E+00 ortho =-0.140E-02 gamma = 0.94239 trial = 0.42463 opt step = 0.53480 (harmonic = 0.53244) maximal distance =0.01427308 next E = -504.231149 (d E = -0.02467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2253760E-03 (-0.9301569E-01) number of electron 319.9999993 magnetization augmentation part 24.2630897 magnetization free energy = -0.499073248477E+03 energy without entropy= -0.499051962099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2491331E-02 (-0.2030633E-02) number of electron 319.9999993 magnetization augmentation part 24.2833210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5507 0.5507 free energy = -0.499075739808E+03 energy without entropy= -0.499057205269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2225696E-03 (-0.2148464E-03) number of electron 319.9999993 magnetization augmentation part 24.2533665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 1.0346 0.2433 free energy = -0.499075962378E+03 energy without entropy= -0.499054359002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1113529E-02 (-0.1937702E-03) number of electron 319.9999993 magnetization augmentation part 24.2657297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 1.0872 0.4982 0.2412 free energy = -0.499074848848E+03 energy without entropy= -0.499053792039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4149927E-03 (-0.9357127E-03) number of electron 319.9999993 magnetization augmentation part 24.2673707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 2.0457 1.0011 0.2434 0.1340 free energy = -0.499075263841E+03 energy without entropy= -0.499054717393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4583726E-03 (-0.2541115E-03) number of electron 319.9999993 magnetization augmentation part 24.2712979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 2.2308 0.9899 0.9899 0.2503 0.1352 free energy = -0.499074805468E+03 energy without entropy= -0.499054371950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5707091E-04 (-0.1422254E-04) number of electron 319.9999993 magnetization augmentation part 24.2659005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 2.2937 1.2137 1.2137 0.7857 0.2509 0.1353 free energy = -0.499074748397E+03 energy without entropy= -0.499053663355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1029355E-05 (-0.2320266E-05) number of electron 319.9999993 magnetization augmentation part 24.2659005 magnetization free energy = -0.499074749427E+03 energy without entropy= -0.499053818468E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6054 2 -41.6054 3 -44.5532 4 -44.5532 5 -99.9201 6 -96.0682 7 -99.9201 8 -96.0677 9 -79.6419 10 -75.7738 11 -79.6419 12 -75.7742 13 -79.8708 14 -75.4122 15 -79.8708 16 -75.4120 17 -79.2816 18 -76.2211 19 -79.2816 20 -76.2209 21 -79.6618 22 -75.9971 23 -79.6618 24 -75.9968 25 -78.4761 26 -77.0767 27 -78.4761 28 -77.0767 29 -78.7439 30 -76.6139 31 -78.7439 32 -76.6138 33 -77.4188 34 -77.4906 35 -77.4188 36 -77.4907 37 -80.5687 38 -80.7308 39 -80.5687 40 -80.7308 41 -80.4410 42 -80.8969 43 -80.4410 44 -80.8969 45 -81.7086 46 -79.8799 47 -81.7086 48 -79.8799 49 -42.3942 50 -39.7307 51 -42.3943 52 -39.7305 53 -42.2488 54 -40.1110 55 -42.2488 56 -40.1109 57 -42.4750 58 -39.9076 59 -42.4750 60 -39.9077 61 -42.5069 62 -39.8654 63 -42.5069 64 -39.8655 65 -41.1703 66 -39.8972 67 -41.1702 68 -39.8975 69 -40.1867 70 -41.1842 71 -40.1866 72 -41.1843 73 -43.3843 74 -44.5878 75 -43.3843 76 -44.5878 77 -43.8166 78 -43.6881 79 -43.8166 80 -43.6881 81 -43.7433 82 -44.9703 83 -43.7433 84 -44.9703 85 -43.5116 86 -43.8806 87 -43.5116 88 -43.8806 89 -45.5301 90 -43.3364 91 -45.5301 92 -43.3364 93 -45.3883 94 -43.0615 95 -45.3883 96 -43.0615 E-fermi : -1.8950 XC(G=0): -4.3558 alpha+bet : -3.1374 Fermi energy: -1.8949938503 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3371 2.00000 2 -28.3213 2.00000 3 -26.3885 2.00000 4 -26.3799 2.00000 5 -25.6777 2.00000 6 -25.6356 2.00000 7 -25.4644 2.00000 8 -25.3866 2.00000 9 -25.1713 2.00000 10 -25.0519 2.00000 11 -25.0224 2.00000 12 -24.9861 2.00000 13 -24.5566 2.00000 14 -24.5467 2.00000 15 -24.4781 2.00000 16 -24.4590 2.00000 17 -24.2088 2.00000 18 -24.1884 2.00000 19 -24.1501 2.00000 20 -24.1209 2.00000 21 -23.9974 2.00000 22 -23.9178 2.00000 23 -23.4753 2.00000 24 -23.4553 2.00000 25 -23.2230 2.00000 26 -23.2113 2.00000 27 -22.1981 2.00000 28 -22.1788 2.00000 29 -21.8963 2.00000 30 -21.8876 2.00000 31 -21.6292 2.00000 32 -21.5413 2.00000 33 -21.3082 2.00000 34 -21.2251 2.00000 35 -20.3594 2.00000 36 -20.3368 2.00000 37 -20.3311 2.00000 38 -20.2982 2.00000 39 -20.1919 2.00000 40 -20.1105 2.00000 41 -14.6917 2.00000 42 -14.3261 2.00000 43 -14.1761 2.00000 44 -14.1574 2.00000 45 -13.7219 2.00000 46 -13.4733 2.00000 47 -13.3856 2.00000 48 -13.3013 2.00000 49 -13.1904 2.00000 50 -12.8975 2.00000 51 -12.8867 2.00000 52 -12.6830 2.00000 53 -12.6203 2.00000 54 -12.5226 2.00000 55 -11.8071 2.00000 56 -11.6962 2.00000 57 -11.6519 2.00000 58 -11.4909 2.00000 59 -11.4366 2.00000 60 -11.4345 2.00000 61 -11.2755 2.00000 62 -11.2309 2.00000 63 -11.1480 2.00000 64 -11.0292 2.00000 65 -10.8662 2.00000 66 -10.8551 2.00000 67 -10.6339 2.00000 68 -10.5910 2.00000 69 -10.5363 2.00000 70 -10.4693 2.00000 71 -10.1624 2.00000 72 -10.1137 2.00000 73 -10.0355 2.00000 74 -10.0143 2.00000 75 -9.9499 2.00000 76 -9.9246 2.00000 77 -9.8868 2.00000 78 -9.8134 2.00000 79 -9.6168 2.00000 80 -9.6159 2.00000 81 -9.6056 2.00000 82 -9.5297 2.00000 83 -9.4686 2.00000 84 -9.4486 2.00000 85 -9.2173 2.00000 86 -8.7233 2.00000 87 -8.7002 2.00000 88 -8.5713 2.00000 89 -8.5518 2.00000 90 -8.4660 2.00000 91 -8.4429 2.00000 92 -8.3297 2.00000 93 -8.2605 2.00000 94 -8.1970 2.00000 95 -8.1909 2.00000 96 -8.1596 2.00000 97 -8.1186 2.00000 98 -8.0281 2.00000 99 -7.9666 2.00000 100 -7.8896 2.00000 101 -7.8337 2.00000 102 -7.7821 2.00000 103 -7.7738 2.00000 104 -7.7172 2.00000 105 -7.7032 2.00000 106 -7.6914 2.00000 107 -7.6477 2.00000 108 -7.6290 2.00000 109 -7.6027 2.00000 110 -7.5628 2.00000 111 -7.5500 2.00000 112 -7.4882 2.00000 113 -7.4106 2.00000 114 -7.3238 2.00000 115 -7.1014 2.00000 116 -6.9504 2.00000 117 -6.8843 2.00000 118 -6.8463 2.00000 119 -6.7441 2.00000 120 -6.7338 2.00000 121 -6.7058 2.00000 122 -6.6749 2.00000 123 -6.6082 2.00000 124 -6.4558 2.00000 125 -6.3309 2.00000 126 -6.1621 2.00000 127 -6.0776 2.00000 128 -6.0634 2.00000 129 -5.9856 2.00000 130 -5.9541 2.00000 131 -5.9133 2.00000 132 -5.8565 2.00000 133 -5.5791 2.00000 134 -5.5171 2.00000 135 -5.3273 2.00000 136 -5.3056 2.00000 137 -4.9902 2.00000 138 -4.9595 2.00000 139 -4.8668 2.00000 140 -4.6938 2.00000 141 -4.6053 2.00000 142 -4.4439 2.00000 143 -4.4369 2.00000 144 -4.3992 2.00000 145 -4.2528 2.00000 146 -4.2271 2.00000 147 -3.9811 2.00000 148 -3.9517 2.00000 149 -3.8288 2.00000 150 -3.8182 2.00000 151 -3.7348 2.00000 152 -3.7290 2.00000 153 -3.4918 2.00000 154 -3.4442 2.00000 155 -2.5127 2.00000 156 -2.4261 2.00000 157 -2.2498 2.00000 158 -2.1709 2.00000 159 -1.9598 1.93322 160 -1.9324 1.70951 161 -1.9214 1.54479 162 -0.8209 0.00000 163 -0.0249 0.00000 164 0.0229 0.00000 165 0.6822 0.00000 166 0.9576 0.00000 167 1.2781 0.00000 168 1.5189 0.00000 169 1.6438 0.00000 170 1.6978 0.00000 171 1.9548 0.00000 172 1.9881 0.00000 173 2.2094 0.00000 174 2.3780 0.00000 175 2.4724 0.00000 176 2.6872 0.00000 177 2.6954 0.00000 178 2.7992 0.00000 179 2.9408 0.00000 180 2.9862 0.00000 181 3.0182 0.00000 182 3.0557 0.00000 183 3.1028 0.00000 184 3.2408 0.00000 185 3.3420 0.00000 186 3.3585 0.00000 187 3.5699 0.00000 188 3.6164 0.00000 189 3.6919 0.00000 190 3.7553 0.00000 191 3.8001 0.00000 192 3.8951 0.00000 193 3.9542 0.00000 194 3.9978 0.00000 195 4.1420 0.00000 196 4.2046 0.00000 197 4.2596 0.00000 198 4.2832 0.00000 199 4.3730 0.00000 200 4.4345 0.00000 201 4.5187 0.00000 202 4.7601 0.00000 203 4.8128 0.00000 204 4.8421 0.00000 205 4.8442 0.00000 206 4.9006 0.00000 207 5.1434 0.00000 208 5.1811 0.00000 209 5.2558 0.00000 210 5.2866 0.00000 211 5.3312 0.00000 212 5.3550 0.00000 213 5.3657 0.00000 214 5.5104 0.00000 215 5.6047 0.00000 216 5.6152 0.00000 217 5.6234 0.00000 218 5.6550 0.00000 219 5.7458 0.00000 220 5.7601 0.00000 221 5.7622 0.00000 222 5.8145 0.00000 223 5.8466 0.00000 224 5.8524 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3310 2.00000 2 -28.3231 2.00000 3 -26.3861 2.00000 4 -26.3819 2.00000 5 -25.6693 2.00000 6 -25.6489 2.00000 7 -25.4412 2.00000 8 -25.4035 2.00000 9 -25.1497 2.00000 10 -25.0873 2.00000 11 -25.0231 2.00000 12 -25.0058 2.00000 13 -24.5908 2.00000 14 -24.5863 2.00000 15 -24.4727 2.00000 16 -24.4631 2.00000 17 -24.2465 2.00000 18 -24.2417 2.00000 19 -24.0627 2.00000 20 -24.0395 2.00000 21 -23.9621 2.00000 22 -23.9063 2.00000 23 -23.4742 2.00000 24 -23.4642 2.00000 25 -23.2181 2.00000 26 -23.2119 2.00000 27 -22.1913 2.00000 28 -22.1810 2.00000 29 -21.9160 2.00000 30 -21.9099 2.00000 31 -21.5905 2.00000 32 -21.5447 2.00000 33 -21.2843 2.00000 34 -21.2460 2.00000 35 -20.3552 2.00000 36 -20.3368 2.00000 37 -20.3297 2.00000 38 -20.3155 2.00000 39 -20.1669 2.00000 40 -20.1258 2.00000 41 -14.6801 2.00000 42 -14.5231 2.00000 43 -14.1719 2.00000 44 -14.1627 2.00000 45 -13.6809 2.00000 46 -13.5601 2.00000 47 -13.3846 2.00000 48 -13.3291 2.00000 49 -13.1045 2.00000 50 -13.0068 2.00000 51 -12.8435 2.00000 52 -12.8097 2.00000 53 -12.5452 2.00000 54 -12.4754 2.00000 55 -11.7925 2.00000 56 -11.7874 2.00000 57 -11.4909 2.00000 58 -11.4668 2.00000 59 -11.3770 2.00000 60 -11.3341 2.00000 61 -11.1866 2.00000 62 -11.1772 2.00000 63 -11.0463 2.00000 64 -11.0077 2.00000 65 -10.8309 2.00000 66 -10.7787 2.00000 67 -10.7083 2.00000 68 -10.6821 2.00000 69 -10.5819 2.00000 70 -10.5351 2.00000 71 -10.1723 2.00000 72 -10.1113 2.00000 73 -9.9942 2.00000 74 -9.9928 2.00000 75 -9.9323 2.00000 76 -9.8773 2.00000 77 -9.8031 2.00000 78 -9.7682 2.00000 79 -9.7459 2.00000 80 -9.6536 2.00000 81 -9.5849 2.00000 82 -9.4975 2.00000 83 -9.4923 2.00000 84 -9.4185 2.00000 85 -9.1780 2.00000 86 -8.8933 2.00000 87 -8.6576 2.00000 88 -8.5817 2.00000 89 -8.5653 2.00000 90 -8.4747 2.00000 91 -8.4348 2.00000 92 -8.3492 2.00000 93 -8.2538 2.00000 94 -8.1872 2.00000 95 -8.1189 2.00000 96 -8.1094 2.00000 97 -8.0771 2.00000 98 -8.0315 2.00000 99 -7.9941 2.00000 100 -7.9628 2.00000 101 -7.9047 2.00000 102 -7.8893 2.00000 103 -7.8132 2.00000 104 -7.7802 2.00000 105 -7.7379 2.00000 106 -7.6769 2.00000 107 -7.6289 2.00000 108 -7.5885 2.00000 109 -7.5664 2.00000 110 -7.5211 2.00000 111 -7.5081 2.00000 112 -7.5054 2.00000 113 -7.4692 2.00000 114 -7.4044 2.00000 115 -7.0296 2.00000 116 -6.9824 2.00000 117 -6.8691 2.00000 118 -6.8548 2.00000 119 -6.7600 2.00000 120 -6.7190 2.00000 121 -6.7083 2.00000 122 -6.6825 2.00000 123 -6.4811 2.00000 124 -6.4354 2.00000 125 -6.2687 2.00000 126 -6.2065 2.00000 127 -6.1543 2.00000 128 -6.1073 2.00000 129 -5.9819 2.00000 130 -5.9814 2.00000 131 -5.9409 2.00000 132 -5.9355 2.00000 133 -5.6022 2.00000 134 -5.5532 2.00000 135 -5.3120 2.00000 136 -5.2923 2.00000 137 -5.0108 2.00000 138 -4.9855 2.00000 139 -4.8662 2.00000 140 -4.8046 2.00000 141 -4.5416 2.00000 142 -4.4715 2.00000 143 -4.3887 2.00000 144 -4.3544 2.00000 145 -4.2793 2.00000 146 -4.2729 2.00000 147 -3.9672 2.00000 148 -3.9632 2.00000 149 -3.8139 2.00000 150 -3.8100 2.00000 151 -3.7480 2.00000 152 -3.7471 2.00000 153 -3.4709 2.00000 154 -3.4453 2.00000 155 -2.4839 2.00000 156 -2.4414 2.00000 157 -2.2269 2.00000 158 -2.1885 2.00000 159 -1.9585 1.92768 160 -1.9448 1.84086 161 -1.5696 0.00000 162 -0.8257 0.00000 163 -0.1213 0.00000 164 0.2798 0.00000 165 0.3680 0.00000 166 0.6610 0.00000 167 1.0861 0.00000 168 1.3593 0.00000 169 1.4136 0.00000 170 1.9941 0.00000 171 2.0610 0.00000 172 2.2528 0.00000 173 2.3164 0.00000 174 2.5600 0.00000 175 2.5729 0.00000 176 2.6605 0.00000 177 2.7498 0.00000 178 2.8056 0.00000 179 2.9999 0.00000 180 3.0301 0.00000 181 3.0663 0.00000 182 3.1674 0.00000 183 3.2018 0.00000 184 3.2938 0.00000 185 3.3264 0.00000 186 3.4305 0.00000 187 3.4372 0.00000 188 3.6046 0.00000 189 3.6577 0.00000 190 3.7419 0.00000 191 3.8018 0.00000 192 3.8302 0.00000 193 3.9972 0.00000 194 4.0170 0.00000 195 4.1353 0.00000 196 4.2873 0.00000 197 4.3194 0.00000 198 4.3605 0.00000 199 4.4477 0.00000 200 4.5407 0.00000 201 4.5526 0.00000 202 4.6178 0.00000 203 4.7089 0.00000 204 4.7214 0.00000 205 4.8148 0.00000 206 4.9483 0.00000 207 4.9979 0.00000 208 5.0673 0.00000 209 5.1304 0.00000 210 5.2509 0.00000 211 5.3220 0.00000 212 5.3989 0.00000 213 5.4071 0.00000 214 5.4683 0.00000 215 5.4961 0.00000 216 5.5568 0.00000 217 5.6323 0.00000 218 5.6935 0.00000 219 5.7243 0.00000 220 5.7419 0.00000 221 5.8629 0.00000 222 5.8828 0.00000 223 5.9752 0.00000 224 5.9768 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3292 2.00000 2 -28.3292 2.00000 3 -26.3842 2.00000 4 -26.3842 2.00000 5 -25.6592 2.00000 6 -25.6592 2.00000 7 -25.4288 2.00000 8 -25.4288 2.00000 9 -25.0987 2.00000 10 -25.0987 2.00000 11 -25.0125 2.00000 12 -25.0125 2.00000 13 -24.5521 2.00000 14 -24.5521 2.00000 15 -24.4687 2.00000 16 -24.4686 2.00000 17 -24.2034 2.00000 18 -24.2034 2.00000 19 -24.1336 2.00000 20 -24.1336 2.00000 21 -23.9519 2.00000 22 -23.9519 2.00000 23 -23.4658 2.00000 24 -23.4658 2.00000 25 -23.2177 2.00000 26 -23.2177 2.00000 27 -22.1892 2.00000 28 -22.1892 2.00000 29 -21.8921 2.00000 30 -21.8920 2.00000 31 -21.5836 2.00000 32 -21.5836 2.00000 33 -21.2703 2.00000 34 -21.2702 2.00000 35 -20.3412 2.00000 36 -20.3411 2.00000 37 -20.3177 2.00000 38 -20.3176 2.00000 39 -20.1524 2.00000 40 -20.1523 2.00000 41 -14.5493 2.00000 42 -14.5493 2.00000 43 -14.1675 2.00000 44 -14.1675 2.00000 45 -13.5302 2.00000 46 -13.5302 2.00000 47 -13.3377 2.00000 48 -13.3377 2.00000 49 -13.0437 2.00000 50 -13.0437 2.00000 51 -12.8366 2.00000 52 -12.8366 2.00000 53 -12.5989 2.00000 54 -12.5989 2.00000 55 -11.6558 2.00000 56 -11.6558 2.00000 57 -11.5843 2.00000 58 -11.5843 2.00000 59 -11.4693 2.00000 60 -11.4693 2.00000 61 -11.2753 2.00000 62 -11.2753 2.00000 63 -11.0185 2.00000 64 -11.0185 2.00000 65 -10.7849 2.00000 66 -10.7849 2.00000 67 -10.6949 2.00000 68 -10.6949 2.00000 69 -10.6333 2.00000 70 -10.6333 2.00000 71 -10.1087 2.00000 72 -10.1087 2.00000 73 -10.0374 2.00000 74 -10.0373 2.00000 75 -9.9244 2.00000 76 -9.9244 2.00000 77 -9.6869 2.00000 78 -9.6869 2.00000 79 -9.6353 2.00000 80 -9.6353 2.00000 81 -9.6239 2.00000 82 -9.6239 2.00000 83 -9.4927 2.00000 84 -9.4926 2.00000 85 -9.0441 2.00000 86 -9.0441 2.00000 87 -8.5928 2.00000 88 -8.5928 2.00000 89 -8.4903 2.00000 90 -8.4903 2.00000 91 -8.3396 2.00000 92 -8.3396 2.00000 93 -8.2901 2.00000 94 -8.2901 2.00000 95 -8.1500 2.00000 96 -8.1500 2.00000 97 -8.0453 2.00000 98 -8.0453 2.00000 99 -7.9406 2.00000 100 -7.9406 2.00000 101 -7.8248 2.00000 102 -7.8248 2.00000 103 -7.7275 2.00000 104 -7.7275 2.00000 105 -7.6603 2.00000 106 -7.6603 2.00000 107 -7.6156 2.00000 108 -7.6156 2.00000 109 -7.5850 2.00000 110 -7.5850 2.00000 111 -7.5251 2.00000 112 -7.5251 2.00000 113 -7.4147 2.00000 114 -7.4147 2.00000 115 -7.0929 2.00000 116 -7.0929 2.00000 117 -6.8682 2.00000 118 -6.8682 2.00000 119 -6.7464 2.00000 120 -6.7464 2.00000 121 -6.6917 2.00000 122 -6.6917 2.00000 123 -6.4900 2.00000 124 -6.4900 2.00000 125 -6.2012 2.00000 126 -6.2012 2.00000 127 -6.1022 2.00000 128 -6.1022 2.00000 129 -5.9729 2.00000 130 -5.9729 2.00000 131 -5.8817 2.00000 132 -5.8817 2.00000 133 -5.5399 2.00000 134 -5.5399 2.00000 135 -5.3262 2.00000 136 -5.3262 2.00000 137 -4.9754 2.00000 138 -4.9754 2.00000 139 -4.7588 2.00000 140 -4.7588 2.00000 141 -4.5219 2.00000 142 -4.5219 2.00000 143 -4.4141 2.00000 144 -4.4141 2.00000 145 -4.2729 2.00000 146 -4.2729 2.00000 147 -3.9633 2.00000 148 -3.9633 2.00000 149 -3.7988 2.00000 150 -3.7988 2.00000 151 -3.7617 2.00000 152 -3.7617 2.00000 153 -3.4631 2.00000 154 -3.4631 2.00000 155 -2.4653 2.00000 156 -2.4653 2.00000 157 -2.2100 2.00000 158 -2.2100 2.00000 159 -1.9488 1.87222 160 -1.9488 1.87206 161 -1.5286 0.00000 162 -1.5286 0.00000 163 0.3913 0.00000 164 0.3913 0.00000 165 0.8254 0.00000 166 0.8254 0.00000 167 1.2730 0.00000 168 1.2730 0.00000 169 1.4607 0.00000 170 1.4607 0.00000 171 1.8093 0.00000 172 1.8093 0.00000 173 2.3719 0.00000 174 2.3719 0.00000 175 2.6025 0.00000 176 2.6025 0.00000 177 2.7851 0.00000 178 2.7851 0.00000 179 2.9724 0.00000 180 2.9724 0.00000 181 3.0973 0.00000 182 3.0973 0.00000 183 3.1773 0.00000 184 3.1773 0.00000 185 3.4352 0.00000 186 3.4352 0.00000 187 3.5826 0.00000 188 3.5827 0.00000 189 3.7181 0.00000 190 3.7181 0.00000 191 3.8707 0.00000 192 3.8707 0.00000 193 4.0842 0.00000 194 4.0842 0.00000 195 4.2546 0.00000 196 4.2546 0.00000 197 4.3424 0.00000 198 4.3424 0.00000 199 4.4666 0.00000 200 4.4666 0.00000 201 4.6140 0.00000 202 4.6141 0.00000 203 4.7414 0.00000 204 4.7414 0.00000 205 4.8332 0.00000 206 4.8332 0.00000 207 5.0167 0.00000 208 5.0167 0.00000 209 5.1653 0.00000 210 5.1653 0.00000 211 5.2445 0.00000 212 5.2445 0.00000 213 5.3593 0.00000 214 5.3593 0.00000 215 5.4861 0.00000 216 5.4861 0.00000 217 5.6242 0.00000 218 5.6242 0.00000 219 5.6822 0.00000 220 5.6823 0.00000 221 5.8152 0.00000 222 5.8152 0.00000 223 5.9124 0.00000 224 5.9125 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3279 2.00000 2 -28.3262 2.00000 3 -26.3846 2.00000 4 -26.3833 2.00000 5 -25.6767 2.00000 6 -25.6386 2.00000 7 -25.4445 2.00000 8 -25.4174 2.00000 9 -25.1074 2.00000 10 -25.0944 2.00000 11 -25.0258 2.00000 12 -25.0174 2.00000 13 -24.6028 2.00000 14 -24.5840 2.00000 15 -24.4681 2.00000 16 -24.4677 2.00000 17 -24.2445 2.00000 18 -24.2445 2.00000 19 -24.0703 2.00000 20 -24.0291 2.00000 21 -23.9518 2.00000 22 -23.9155 2.00000 23 -23.4712 2.00000 24 -23.4669 2.00000 25 -23.2209 2.00000 26 -23.2093 2.00000 27 -22.1884 2.00000 28 -22.1846 2.00000 29 -21.9197 2.00000 30 -21.9092 2.00000 31 -21.5829 2.00000 32 -21.5410 2.00000 33 -21.2995 2.00000 34 -21.2385 2.00000 35 -20.3515 2.00000 36 -20.3481 2.00000 37 -20.3248 2.00000 38 -20.3160 2.00000 39 -20.1581 2.00000 40 -20.1317 2.00000 41 -14.6783 2.00000 42 -14.5321 2.00000 43 -14.1748 2.00000 44 -14.1619 2.00000 45 -13.7270 2.00000 46 -13.4206 2.00000 47 -13.3807 2.00000 48 -13.3341 2.00000 49 -13.1391 2.00000 50 -13.0214 2.00000 51 -12.8544 2.00000 52 -12.8388 2.00000 53 -12.5619 2.00000 54 -12.5229 2.00000 55 -11.7264 2.00000 56 -11.6276 2.00000 57 -11.5585 2.00000 58 -11.5291 2.00000 59 -11.4277 2.00000 60 -11.3362 2.00000 61 -11.1945 2.00000 62 -11.1676 2.00000 63 -11.0023 2.00000 64 -10.9978 2.00000 65 -10.8421 2.00000 66 -10.7711 2.00000 67 -10.7012 2.00000 68 -10.6797 2.00000 69 -10.6228 2.00000 70 -10.5555 2.00000 71 -10.1350 2.00000 72 -10.0762 2.00000 73 -10.0128 2.00000 74 -9.9998 2.00000 75 -9.9298 2.00000 76 -9.8944 2.00000 77 -9.7974 2.00000 78 -9.7532 2.00000 79 -9.7425 2.00000 80 -9.6177 2.00000 81 -9.5974 2.00000 82 -9.5492 2.00000 83 -9.4906 2.00000 84 -9.3838 2.00000 85 -9.1062 2.00000 86 -9.0928 2.00000 87 -8.6676 2.00000 88 -8.5701 2.00000 89 -8.5061 2.00000 90 -8.4996 2.00000 91 -8.4240 2.00000 92 -8.3803 2.00000 93 -8.2382 2.00000 94 -8.1984 2.00000 95 -8.1761 2.00000 96 -8.0858 2.00000 97 -8.0607 2.00000 98 -8.0267 2.00000 99 -8.0008 2.00000 100 -7.9287 2.00000 101 -7.8737 2.00000 102 -7.8368 2.00000 103 -7.7612 2.00000 104 -7.7542 2.00000 105 -7.6901 2.00000 106 -7.6745 2.00000 107 -7.6199 2.00000 108 -7.5883 2.00000 109 -7.5842 2.00000 110 -7.5530 2.00000 111 -7.5001 2.00000 112 -7.4918 2.00000 113 -7.4433 2.00000 114 -7.4399 2.00000 115 -7.1463 2.00000 116 -7.0565 2.00000 117 -6.9369 2.00000 118 -6.8097 2.00000 119 -6.7420 2.00000 120 -6.7408 2.00000 121 -6.6821 2.00000 122 -6.6428 2.00000 123 -6.5099 2.00000 124 -6.3466 2.00000 125 -6.2463 2.00000 126 -6.2348 2.00000 127 -6.1906 2.00000 128 -6.1368 2.00000 129 -5.9891 2.00000 130 -5.9807 2.00000 131 -5.9321 2.00000 132 -5.9320 2.00000 133 -5.6308 2.00000 134 -5.5017 2.00000 135 -5.3048 2.00000 136 -5.2881 2.00000 137 -5.0022 2.00000 138 -4.9900 2.00000 139 -4.8750 2.00000 140 -4.7882 2.00000 141 -4.5122 2.00000 142 -4.5115 2.00000 143 -4.4098 2.00000 144 -4.3487 2.00000 145 -4.2782 2.00000 146 -4.2634 2.00000 147 -3.9733 2.00000 148 -3.9526 2.00000 149 -3.8322 2.00000 150 -3.7914 2.00000 151 -3.7772 2.00000 152 -3.7381 2.00000 153 -3.4602 2.00000 154 -3.4468 2.00000 155 -2.4988 2.00000 156 -2.4372 2.00000 157 -2.2250 2.00000 158 -2.1813 2.00000 159 -1.9532 1.90045 160 -1.9479 1.86511 161 -1.2351 0.00000 162 -1.2343 0.00000 163 -0.1922 0.00000 164 -0.0525 0.00000 165 0.7590 0.00000 166 0.8634 0.00000 167 1.2127 0.00000 168 1.5561 0.00000 169 1.6750 0.00000 170 1.7056 0.00000 171 1.9209 0.00000 172 1.9733 0.00000 173 2.4296 0.00000 174 2.4929 0.00000 175 2.5648 0.00000 176 2.6405 0.00000 177 2.7007 0.00000 178 2.7841 0.00000 179 2.8881 0.00000 180 2.9854 0.00000 181 3.1112 0.00000 182 3.2169 0.00000 183 3.2546 0.00000 184 3.2745 0.00000 185 3.2901 0.00000 186 3.3188 0.00000 187 3.5134 0.00000 188 3.5656 0.00000 189 3.6108 0.00000 190 3.7222 0.00000 191 3.8394 0.00000 192 3.8614 0.00000 193 3.9520 0.00000 194 4.0592 0.00000 195 4.1752 0.00000 196 4.1949 0.00000 197 4.2922 0.00000 198 4.3397 0.00000 199 4.4517 0.00000 200 4.5309 0.00000 201 4.6828 0.00000 202 4.6896 0.00000 203 4.8133 0.00000 204 4.8142 0.00000 205 4.8994 0.00000 206 5.0042 0.00000 207 5.0297 0.00000 208 5.0569 0.00000 209 5.1288 0.00000 210 5.1412 0.00000 211 5.2738 0.00000 212 5.3234 0.00000 213 5.4505 0.00000 214 5.4870 0.00000 215 5.5246 0.00000 216 5.5521 0.00000 217 5.5989 0.00000 218 5.6061 0.00000 219 5.6606 0.00000 220 5.7319 0.00000 221 5.7809 0.00000 222 5.8486 0.00000 223 5.8769 0.00000 224 5.9547 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.001 0.006 -0.004 9.683 30.963 0.002 0.010 -0.007 0.004 0.022 -0.014 0.000 0.002 6.910 0.001 -0.000 10.344 0.001 -0.000 0.002 0.010 0.001 6.911 0.001 0.001 10.346 0.002 -0.001 -0.007 -0.000 0.001 6.910 -0.000 0.002 10.344 0.001 0.004 10.344 0.001 -0.000 14.564 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.566 0.003 -0.004 -0.014 -0.000 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.004 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.006 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.004 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.010 -0.036 0.023 0.001 0.004 -0.004 0.005 0.003 -0.009 -0.016 0.014 -0.041 0.002 0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.010 0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.002 0.002 0.003 -0.001 -0.006 -0.036 0.001 0.000 0.097 -0.009 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.018 -0.011 0.023 -0.001 0.002 -0.009 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.017 0.000 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.004 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.008 0.002 0.009 0.013 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.008 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.016 0.001 -0.001 0.018 -0.017 0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.006 0.014 -0.001 -0.006 -0.011 0.000 0.001 0.001 -0.000 0.013 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.15640 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78055.63886 78020.14200-84596.38560 -157.69741 581.39387 0.28448 Hartree 82805.20873 83005.14913-77066.71586 -59.59222 283.06262 28.24306 E(xc) -1469.25861 -1470.62902 -1472.02678 -0.64139 1.58722 -0.23873 Local ************************157342.21207 193.76360 -792.24624 -39.38711 n-local -843.68728 -838.99121 -852.72409 -1.00994 2.70151 0.77883 augment 204.97723 213.36488 217.10258 1.46718 -4.86942 0.80778 Kinetic 6038.78053 6147.11535 6217.93705 22.88748 -72.64631 11.16064 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66925 -6.67486 -5.66301 0.04949 0.08600 -0.05486 ------------------------------------------------------------------------------------- Total 1.72450 -2.73276 -3.52500 -0.77321 -0.93075 1.59410 in kB 1.48859 -2.35893 -3.04279 -0.66744 -0.80342 1.37603 external pressure = -1.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.427E+01 -.449E+01 0.148E+03 -.350E+01 0.422E+01 -.149E+03 -.824E+00 0.322E+00 0.122E+01 -.533E-04 0.352E-03 0.352E-02 0.427E+01 -.449E+01 0.148E+03 -.350E+01 0.422E+01 -.149E+03 -.824E+00 0.322E+00 0.122E+01 -.612E-05 0.136E-04 0.352E-02 0.589E+01 -.304E+01 -.279E+03 -.595E+01 0.255E+01 0.278E+03 0.130E+00 0.576E+00 0.130E+01 0.857E-05 0.110E-03 0.317E-03 0.589E+01 -.304E+01 -.279E+03 -.595E+01 0.255E+01 0.278E+03 0.130E+00 0.576E+00 0.130E+01 0.942E-05 0.991E-04 0.313E-03 -.116E+01 -.117E+02 -.284E+03 0.117E+01 0.139E+02 0.279E+03 -.439E-02 -.242E+01 0.507E+01 -.882E-03 -.558E-04 0.248E-02 0.424E+01 0.927E+01 0.989E+03 -.555E+01 -.111E+02 -.995E+03 0.123E+01 0.176E+01 0.585E+01 0.117E-02 0.112E-02 0.104E-01 -.116E+01 -.117E+02 -.284E+03 0.117E+01 0.139E+02 0.279E+03 -.439E-02 -.242E+01 0.507E+01 -.899E-03 -.139E-03 0.238E-02 0.424E+01 0.927E+01 0.989E+03 -.555E+01 -.111E+02 -.995E+03 0.123E+01 0.176E+01 0.585E+01 0.108E-02 0.108E-02 0.114E-01 -.188E+03 0.108E+03 -.217E+03 0.224E+03 -.130E+03 0.210E+03 -.358E+02 0.212E+02 0.660E+01 0.560E-03 0.713E-04 0.113E-02 0.209E+03 -.169E+03 0.108E+04 -.241E+03 0.199E+03 -.109E+04 0.315E+02 -.302E+02 0.128E+02 -.266E-02 0.239E-02 0.867E-02 -.188E+03 0.108E+03 -.217E+03 0.224E+03 -.130E+03 0.210E+03 -.358E+02 0.212E+02 0.660E+01 0.555E-03 0.878E-04 0.126E-02 0.209E+03 -.169E+03 0.108E+04 -.241E+03 0.199E+03 -.109E+04 0.315E+02 -.302E+02 0.128E+02 -.303E-02 0.189E-02 0.781E-02 -.252E+02 -.847E+02 -.838E+03 0.277E+02 0.958E+02 0.872E+03 -.243E+01 -.111E+02 -.340E+02 0.170E-02 -.139E-02 0.284E-02 0.541E+01 0.215E+03 0.127E+04 -.674E+01 -.252E+03 -.131E+04 0.134E+01 0.376E+02 0.378E+02 -.381E-03 -.543E-02 0.321E-02 -.252E+02 -.847E+02 -.838E+03 0.277E+02 0.958E+02 0.872E+03 -.243E+01 -.111E+02 -.340E+02 0.169E-02 -.143E-02 0.281E-02 0.541E+01 0.215E+03 0.127E+04 -.674E+01 -.252E+03 -.131E+04 0.134E+01 0.376E+02 0.378E+02 -.407E-03 -.556E-02 0.398E-02 -.654E+01 -.201E+03 0.654E+02 0.800E+01 0.240E+03 -.976E+02 -.149E+01 -.390E+02 0.320E+02 0.147E-04 0.222E-02 0.609E-02 0.537E+02 0.116E+03 0.504E+03 -.597E+02 -.130E+03 -.474E+03 0.586E+01 0.144E+02 -.299E+02 -.166E-02 -.270E-02 0.127E-01 -.654E+01 -.201E+03 0.654E+02 0.800E+01 0.240E+03 -.976E+02 -.149E+01 -.390E+02 0.320E+02 -.167E-04 0.198E-02 0.605E-02 0.537E+02 0.116E+03 0.504E+03 -.597E+02 -.130E+03 -.474E+03 0.586E+01 0.144E+02 -.299E+02 -.162E-02 -.311E-02 0.128E-01 0.176E+03 0.129E+03 -.194E+03 -.208E+03 -.154E+03 0.185E+03 0.321E+02 0.256E+02 0.980E+01 -.471E-03 0.138E-02 0.264E-02 -.253E+03 -.899E+02 0.103E+04 0.290E+03 0.108E+03 -.103E+04 -.369E+02 -.178E+02 0.640E+01 0.370E-02 -.355E-03 0.112E-01 0.176E+03 0.129E+03 -.194E+03 -.208E+03 -.154E+03 0.185E+03 0.321E+02 0.256E+02 0.980E+01 -.496E-03 0.138E-02 0.248E-02 -.253E+03 -.899E+02 0.103E+04 0.290E+03 0.108E+03 -.103E+04 -.369E+02 -.178E+02 0.640E+01 0.338E-02 0.254E-03 0.116E-01 -.244E+02 -.246E+02 0.237E+03 0.147E+02 0.278E+02 -.276E+03 0.968E+01 -.326E+01 0.393E+02 0.160E-02 0.952E-03 0.753E-02 0.272E+02 0.384E+02 0.561E+03 -.219E+02 -.489E+02 -.533E+03 -.507E+01 0.105E+02 -.281E+02 -.209E-02 -.147E-02 0.111E-01 -.244E+02 -.246E+02 0.237E+03 0.147E+02 0.278E+02 -.276E+03 0.968E+01 -.326E+01 0.393E+02 0.145E-02 0.456E-03 0.768E-02 0.272E+02 0.384E+02 0.561E+03 -.219E+02 -.489E+02 -.533E+03 -.507E+01 0.105E+02 -.281E+02 -.171E-02 -.299E-02 0.107E-01 -.293E+02 0.428E+02 0.748E+02 0.666E+02 -.627E+02 -.710E+02 -.373E+02 0.198E+02 -.373E+01 -.188E-03 0.243E-02 0.657E-02 0.529E+02 -.582E+02 0.785E+03 -.800E+02 0.699E+02 -.777E+03 0.271E+02 -.116E+02 -.793E+01 -.499E-03 0.136E-02 0.112E-01 -.293E+02 0.428E+02 0.748E+02 0.666E+02 -.627E+02 -.710E+02 -.373E+02 0.198E+02 -.373E+01 -.236E-03 0.276E-02 0.651E-02 0.529E+02 -.582E+02 0.785E+03 -.800E+02 0.699E+02 -.777E+03 0.271E+02 -.116E+02 -.793E+01 -.147E-03 0.335E-02 0.110E-01 0.424E+02 -.193E+02 0.209E+03 -.643E+02 0.359E+02 -.183E+03 0.218E+02 -.167E+02 -.253E+02 -.907E-03 0.166E-02 0.111E-01 -.479E+02 -.472E+01 0.497E+03 0.340E+02 -.123E+02 -.472E+03 0.139E+02 0.169E+02 -.249E+02 -.917E-03 0.958E-03 0.877E-02 0.424E+02 -.193E+02 0.209E+03 -.643E+02 0.359E+02 -.183E+03 0.218E+02 -.167E+02 -.253E+02 -.839E-03 0.128E-02 0.102E-01 -.479E+02 -.472E+01 0.497E+03 0.340E+02 -.123E+02 -.472E+03 0.139E+02 0.169E+02 -.249E+02 -.309E-03 0.585E-03 0.988E-02 0.538E+01 -.559E+01 -.751E+03 -.220E+02 0.874E+01 0.779E+03 0.166E+02 -.317E+01 -.274E+02 -.102E-02 0.309E-02 0.144E-02 -.409E+01 0.110E+01 -.108E+04 -.547E+01 0.288E+02 0.110E+04 0.954E+01 -.301E+02 -.206E+02 0.423E-02 -.138E-02 -.176E-02 0.538E+01 -.559E+01 -.751E+03 -.220E+02 0.874E+01 0.779E+03 0.166E+02 -.317E+01 -.274E+02 -.103E-02 0.308E-02 0.146E-02 -.409E+01 0.110E+01 -.108E+04 -.547E+01 0.288E+02 0.110E+04 0.954E+01 -.301E+02 -.206E+02 0.423E-02 -.139E-02 -.178E-02 0.100E+02 -.506E+01 -.778E+03 0.502E+01 0.798E+01 0.807E+03 -.151E+02 -.294E+01 -.292E+02 -.162E-02 0.110E-02 0.430E-02 -.298E+02 0.444E+01 -.104E+04 0.649E+02 0.717E+01 0.105E+04 -.349E+02 -.115E+02 -.236E+01 -.362E-02 0.887E-03 0.526E-02 0.100E+02 -.506E+01 -.778E+03 0.502E+01 0.798E+01 0.807E+03 -.151E+02 -.294E+01 -.292E+02 -.161E-02 0.113E-02 0.426E-02 -.298E+02 0.444E+01 -.104E+04 0.649E+02 0.717E+01 0.105E+04 -.349E+02 -.115E+02 -.236E+01 -.362E-02 0.888E-03 0.526E-02 0.106E+02 -.519E+02 -.108E+04 -.793E+01 0.716E+02 0.104E+04 -.266E+01 -.199E+02 0.380E+02 0.201E-02 -.723E-03 0.497E-02 0.958E+01 0.543E+01 -.453E+03 -.948E+01 -.143E+01 0.482E+03 -.315E-01 -.400E+01 -.296E+02 -.892E-03 -.135E-02 -.131E-02 0.106E+02 -.519E+02 -.108E+04 -.793E+01 0.716E+02 0.104E+04 -.266E+01 -.199E+02 0.380E+02 0.200E-02 -.713E-03 0.497E-02 0.958E+01 0.543E+01 -.453E+03 -.948E+01 -.143E+01 0.482E+03 -.315E-01 -.400E+01 -.296E+02 -.911E-03 -.129E-02 -.122E-02 0.104E+02 -.430E+02 -.317E+02 -.126E+02 0.482E+02 0.378E+02 0.223E+01 -.521E+01 -.601E+01 0.959E-04 -.591E-04 0.784E-03 0.949E+00 0.185E+02 0.172E+03 0.102E+01 -.216E+02 -.178E+03 -.202E+01 0.313E+01 0.517E+01 -.505E-03 0.357E-03 0.237E-02 0.104E+02 -.430E+02 -.317E+02 -.126E+02 0.482E+02 0.378E+02 0.223E+01 -.521E+01 -.601E+01 0.851E-04 -.895E-04 0.823E-03 0.949E+00 0.185E+02 0.172E+03 0.102E+01 -.216E+02 -.178E+03 -.202E+01 0.313E+01 0.517E+01 -.363E-03 0.855E-04 0.225E-02 -.493E+02 0.363E+02 0.224E+01 0.551E+02 -.414E+02 0.892E+00 -.571E+01 0.514E+01 -.309E+01 -.685E-04 0.118E-03 0.102E-02 0.346E+02 -.215E+02 0.124E+03 -.393E+02 0.265E+02 -.126E+03 0.461E+01 -.492E+01 0.185E+01 0.142E-03 -.316E-03 0.198E-02 -.493E+02 0.363E+02 0.224E+01 0.551E+02 -.414E+02 0.892E+00 -.571E+01 0.514E+01 -.309E+01 -.873E-04 0.336E-04 0.104E-02 0.346E+02 -.215E+02 0.124E+03 -.393E+02 0.265E+02 -.126E+03 0.461E+01 -.492E+01 0.185E+01 0.187E-03 -.600E-03 0.205E-02 0.644E+02 0.302E+02 0.530E+02 -.714E+02 -.335E+02 -.560E+02 0.701E+01 0.331E+01 0.305E+01 0.447E-04 0.888E-04 0.123E-02 -.388E+02 -.219E+02 0.118E+03 0.454E+02 0.255E+02 -.117E+03 -.654E+01 -.354E+01 -.631E+00 -.399E-03 -.296E-03 0.204E-02 0.644E+02 0.302E+02 0.530E+02 -.714E+02 -.335E+02 -.560E+02 0.701E+01 0.331E+01 0.305E+01 0.323E-04 0.171E-03 0.123E-02 -.388E+02 -.219E+02 0.118E+03 0.454E+02 0.255E+02 -.117E+03 -.654E+01 -.354E+01 -.631E+00 -.322E-03 -.357E-04 0.193E-02 0.212E+02 -.572E+02 -.144E+02 -.230E+02 0.647E+02 0.174E+02 0.181E+01 -.747E+01 -.297E+01 0.287E-04 -.998E-04 0.800E-03 -.128E+02 0.285E+02 0.194E+03 0.137E+02 -.346E+02 -.198E+03 -.958E+00 0.602E+01 0.464E+01 0.874E-04 0.112E-03 0.183E-02 0.212E+02 -.572E+02 -.144E+02 -.230E+02 0.647E+02 0.174E+02 0.181E+01 -.747E+01 -.297E+01 0.169E-04 -.502E-04 0.766E-03 -.128E+02 0.285E+02 0.194E+03 0.137E+02 -.346E+02 -.198E+03 -.958E+00 0.602E+01 0.464E+01 0.188E-03 0.566E-03 0.185E-02 -.687E+02 -.203E+01 0.547E+02 0.764E+02 0.135E+01 -.560E+02 -.778E+01 0.603E+00 0.119E+01 0.526E-03 0.492E-04 0.171E-02 0.148E+01 -.501E+01 0.159E+03 -.475E+01 0.566E+01 -.164E+03 0.325E+01 -.671E+00 0.507E+01 0.350E-03 0.471E-05 0.204E-02 -.687E+02 -.203E+01 0.547E+02 0.764E+02 0.135E+01 -.560E+02 -.778E+01 0.603E+00 0.119E+01 0.490E-03 -.376E-05 0.157E-02 0.148E+01 -.501E+01 0.159E+03 -.475E+01 0.566E+01 -.164E+03 0.325E+01 -.671E+00 0.507E+01 0.446E-03 -.200E-04 0.219E-02 0.281E+02 0.362E+02 0.844E+02 -.304E+02 -.409E+02 -.884E+02 0.234E+01 0.462E+01 0.404E+01 -.852E-04 0.106E-03 0.213E-02 -.596E+02 -.404E+02 0.104E+03 0.663E+02 0.448E+02 -.105E+03 -.669E+01 -.442E+01 0.104E+01 0.735E-04 0.142E-03 0.169E-02 0.281E+02 0.362E+02 0.844E+02 -.304E+02 -.409E+02 -.884E+02 0.234E+01 0.462E+01 0.404E+01 -.622E-04 0.120E-03 0.198E-02 -.596E+02 -.404E+02 0.104E+03 0.663E+02 0.448E+02 -.105E+03 -.669E+01 -.442E+01 0.104E+01 0.119E-03 0.180E-03 0.181E-02 0.297E+01 -.157E+02 -.439E+02 -.410E+01 0.196E+02 0.384E+02 0.109E+01 -.385E+01 0.544E+01 -.662E-04 0.791E-04 0.278E-03 0.204E+02 0.784E+02 -.183E+03 -.222E+02 -.863E+02 0.183E+03 0.187E+01 0.800E+01 -.621E+00 0.264E-03 -.121E-03 0.280E-05 0.297E+01 -.157E+02 -.439E+02 -.410E+01 0.196E+02 0.384E+02 0.109E+01 -.385E+01 0.544E+01 -.666E-04 0.712E-04 0.289E-03 0.204E+02 0.784E+02 -.183E+03 -.222E+02 -.863E+02 0.183E+03 0.187E+01 0.800E+01 -.621E+00 0.264E-03 -.120E-03 -.471E-06 -.478E+02 0.174E+02 -.101E+03 0.535E+02 -.215E+02 0.992E+02 -.576E+01 0.420E+01 0.148E+01 0.190E-03 -.565E-04 0.202E-03 -.426E+02 0.404E+01 -.129E+03 0.479E+02 -.362E+01 0.124E+03 -.526E+01 -.361E+00 0.445E+01 0.679E-04 -.160E-03 0.215E-03 -.478E+02 0.174E+02 -.101E+03 0.535E+02 -.215E+02 0.992E+02 -.576E+01 0.420E+01 0.148E+01 0.191E-03 -.657E-04 0.203E-03 -.426E+02 0.404E+01 -.129E+03 0.479E+02 -.362E+01 0.124E+03 -.526E+01 -.361E+00 0.445E+01 0.673E-04 -.163E-03 0.211E-03 0.471E+02 0.199E+02 -.105E+03 -.533E+02 -.241E+02 0.103E+03 0.611E+01 0.414E+01 0.159E+01 -.395E-03 -.189E-03 0.267E-03 0.679E+02 -.198E+02 -.224E+03 -.751E+02 0.217E+02 0.228E+03 0.701E+01 -.184E+01 -.433E+01 -.804E-04 0.639E-04 0.159E-03 0.471E+02 0.199E+02 -.105E+03 -.533E+02 -.241E+02 0.103E+03 0.611E+01 0.414E+01 0.159E+01 -.395E-03 -.180E-03 0.264E-03 0.679E+02 -.198E+02 -.224E+03 -.751E+02 0.217E+02 0.228E+03 0.701E+01 -.184E+01 -.433E+01 -.821E-04 0.650E-04 0.161E-03 -.241E+01 -.230E+02 -.497E+02 0.351E+01 0.275E+02 0.442E+02 -.114E+01 -.448E+01 0.552E+01 0.268E-04 0.457E-03 -.798E-04 0.511E+01 0.462E+02 -.126E+03 -.682E+01 -.521E+02 0.122E+03 0.163E+01 0.578E+01 0.418E+01 -.273E-03 -.241E-03 0.112E-03 -.241E+01 -.230E+02 -.497E+02 0.351E+01 0.275E+02 0.442E+02 -.114E+01 -.448E+01 0.552E+01 0.258E-04 0.466E-03 -.911E-04 0.511E+01 0.462E+02 -.126E+03 -.682E+01 -.521E+02 0.122E+03 0.163E+01 0.578E+01 0.418E+01 -.274E-03 -.243E-03 0.114E-03 0.693E+02 -.344E+01 -.232E+03 -.760E+02 0.355E+01 0.237E+03 0.662E+01 -.714E-01 -.497E+01 0.263E-03 -.749E-04 0.360E-04 0.390E+02 0.107E+00 -.107E+01 -.454E+02 -.384E+00 -.403E+01 0.638E+01 0.243E+00 0.503E+01 0.144E-03 0.628E-05 0.339E-03 0.693E+02 -.344E+01 -.232E+03 -.760E+02 0.355E+01 0.237E+03 0.662E+01 -.714E-01 -.497E+01 0.262E-03 -.737E-04 0.355E-04 0.390E+02 0.107E+00 -.107E+01 -.454E+02 -.384E+00 -.403E+01 0.638E+01 0.243E+00 0.503E+01 0.140E-03 0.193E-04 0.357E-03 -.633E+02 0.282E+02 -.229E+03 0.697E+02 -.316E+02 0.233E+03 -.636E+01 0.339E+01 -.412E+01 -.309E-03 0.238E-03 -.293E-04 -.305E+02 0.149E+02 -.165E+02 0.366E+02 -.169E+02 0.127E+02 -.614E+01 0.197E+01 0.377E+01 0.333E-04 -.934E-04 0.237E-03 -.633E+02 0.282E+02 -.229E+03 0.697E+02 -.316E+02 0.233E+03 -.636E+01 0.339E+01 -.412E+01 -.309E-03 0.237E-03 -.293E-04 -.305E+02 0.149E+02 -.165E+02 0.366E+02 -.169E+02 0.127E+02 -.614E+01 0.197E+01 0.377E+01 0.336E-04 -.102E-03 0.215E-03 ----------------------------------------------------------------------------------------------- 0.846E+01 0.823E+02 0.719E+02 -.888E-12 0.995E-13 0.323E-11 -.845E+01 -.823E+02 -.722E+02 -.461E-02 0.929E-02 0.312E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08508 -0.10738 15.10532 -0.026784 0.058705 -0.025520 3.52015 4.84291 15.10532 -0.026784 0.058705 -0.025520 6.79018 9.11256 21.19685 0.072218 0.061293 -0.034184 3.18494 4.16227 21.19685 0.072218 0.061293 -0.034184 3.15082 8.07571 18.85356 0.016908 -0.213771 0.133774 3.86844 1.69148 12.54174 -0.075449 -0.026278 -0.187123 6.75606 3.12542 18.85356 0.016908 -0.213771 0.133774 0.26321 6.64177 12.54174 -0.075449 -0.026278 -0.187123 0.79123 2.30500 18.74305 -0.083973 0.060803 -0.061027 6.42649 7.67759 12.38436 0.050894 -0.034736 0.030930 4.39647 7.25530 18.74305 -0.083973 0.060803 -0.061027 2.82126 2.72729 12.38436 0.050894 -0.034736 0.030930 3.09412 8.62435 20.30099 0.111024 0.024134 -0.248637 3.82855 0.65156 11.53549 -0.001187 0.123051 0.167106 6.69935 3.67406 20.30099 0.111024 0.024134 -0.248637 0.22331 5.60185 11.53549 -0.001187 0.123051 0.167106 3.15168 9.18913 17.93327 -0.024905 0.162620 -0.123616 3.65274 1.04216 13.95419 -0.059810 -0.012009 0.024369 6.75692 4.23883 17.93327 -0.024905 0.162620 -0.123616 0.04750 5.99246 13.95419 -0.059810 -0.012009 0.024369 1.97721 7.16018 18.68863 0.060163 0.032144 0.103976 5.21837 2.36057 12.62584 0.039648 0.025509 0.053526 5.58245 2.20989 18.68863 0.060163 0.032144 0.103976 1.61314 7.31087 12.62584 0.039648 0.025509 0.053526 1.38716 0.78382 16.35487 -0.044941 -0.020202 -0.015891 5.36343 8.95994 14.35180 0.197085 -0.091606 -0.067036 4.99239 5.73411 16.35487 -0.044941 -0.020202 -0.015891 1.75819 4.00964 14.35180 0.197085 -0.091606 -0.067036 2.25466 4.90347 16.91387 -0.034102 -0.012619 0.026546 4.85018 4.81765 13.63004 -0.019992 0.017012 0.012844 5.85989 -0.04683 16.91387 -0.034102 -0.012619 0.026546 1.24495 9.76795 13.63004 -0.019992 0.017012 0.012844 0.56620 7.86272 15.74707 -0.016138 -0.038571 0.039728 6.64772 1.94904 14.71203 0.046571 -0.032429 0.197414 4.17143 2.91243 15.74707 -0.016138 -0.038571 0.039728 3.04248 6.89934 14.71203 0.046571 -0.032429 0.197414 1.13689 0.55108 20.61924 0.033511 -0.023657 -0.088870 1.21576 8.06384 22.01770 -0.024799 -0.199130 -0.001051 4.74212 5.50138 20.61924 0.033511 -0.023657 -0.088870 4.82100 3.11354 22.01770 -0.024799 -0.199130 -0.001051 1.62422 5.36112 20.63507 -0.026196 -0.019581 0.007675 1.95067 2.68652 22.07427 0.205424 0.100994 0.020816 5.22945 0.41083 20.63507 -0.026196 -0.019581 0.007675 5.55591 7.63682 22.07427 0.205424 0.100994 0.020816 3.18581 5.26562 23.08584 0.047444 -0.105004 -0.003703 3.25203 3.08373 19.51165 0.066837 0.010890 -0.044928 6.79104 0.31533 23.08584 0.047444 -0.105004 -0.003703 6.85726 8.03402 19.51165 0.066837 0.010890 -0.044928 1.13283 1.38368 17.08127 -0.013926 0.021899 -0.002933 5.69387 8.46395 13.51437 -0.053771 -0.035207 0.015956 4.73807 6.33397 17.08127 -0.013926 0.021899 -0.002933 2.08864 3.51366 13.51437 -0.053771 -0.035207 0.015956 2.05495 0.18470 16.74118 0.034390 -0.022369 0.021125 4.70653 9.67332 14.07175 -0.067480 0.046443 -0.033289 5.66018 5.13499 16.74118 0.034390 -0.022369 0.021125 1.10129 4.72303 14.07175 -0.067480 0.046443 -0.033289 1.41881 4.53701 16.56402 0.054065 -0.001226 -0.013594 5.72974 5.27754 13.71138 0.046529 0.060225 0.064010 5.02404 9.48730 16.56402 0.054065 -0.001226 -0.013594 2.12450 0.32724 13.71138 0.046529 0.060225 0.064010 2.02024 5.78795 17.25984 -0.020036 0.029694 -0.028687 4.98910 4.03144 13.03922 -0.042841 -0.075614 -0.010600 5.62548 0.83766 17.25984 -0.020036 0.029694 -0.028687 1.38387 8.98174 13.03922 -0.042841 -0.075614 -0.010600 1.53865 7.78597 15.59175 -0.077809 -0.050657 -0.094265 6.09717 2.07582 13.84566 -0.035872 -0.037681 -0.148162 5.14389 2.83568 15.59175 -0.077809 -0.050657 -0.094265 2.49193 7.02611 13.84566 -0.035872 -0.037681 -0.148162 0.22473 7.14340 15.10253 0.037621 0.039430 0.049397 0.24816 2.48775 14.57504 0.039540 0.002467 -0.018102 3.82996 2.19310 15.10253 0.037621 0.039430 0.049397 3.85340 7.43805 14.57504 0.039540 0.002467 -0.018102 0.97963 1.12700 19.79661 -0.048439 0.057421 0.016702 1.00073 7.11229 22.08283 0.045455 0.027016 -0.084876 4.58487 6.07730 19.79661 -0.048439 0.057421 0.016702 4.60596 2.16200 22.08283 0.045455 0.027016 -0.084876 1.92728 9.87266 20.40394 -0.034673 0.092468 -0.032640 1.98043 8.10437 21.35357 -0.034206 0.048539 0.199041 5.53251 4.92237 20.40394 -0.034673 0.092468 -0.032640 5.58567 3.15408 21.35357 -0.034206 0.048539 0.199041 0.82135 4.81752 20.40748 -0.062938 -0.057563 0.113035 1.13996 2.89290 22.56465 -0.141665 0.031417 0.040093 4.42659 -0.13277 20.40748 -0.062938 -0.057563 0.113035 4.74520 7.84320 22.56465 -0.141665 0.031417 0.040093 1.77587 5.98161 19.85895 -0.028182 0.026251 0.004715 1.70673 1.89797 21.50599 -0.058572 -0.096545 -0.005284 5.38111 1.03132 19.85895 -0.028182 0.026251 0.004715 5.31196 6.84826 21.50599 -0.058572 -0.096545 -0.005284 2.41617 5.25690 23.68544 -0.010612 0.029196 -0.015698 2.48672 3.05297 18.89652 -0.065843 -0.012992 -0.036004 6.02141 0.30660 23.68544 -0.010612 0.029196 -0.015698 6.09196 8.00327 18.89652 -0.065843 -0.012992 -0.036004 0.31073 -0.08890 23.59360 0.072649 -0.019393 0.044134 0.46570 7.77231 19.00617 -0.042835 0.049219 0.038809 3.91597 4.86140 23.59360 0.072649 -0.019393 0.044134 4.07094 2.82202 19.00617 -0.042835 0.049219 0.038809 ----------------------------------------------------------------------------------- total drift: -0.002481 0.001025 0.000963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2311467562 eV energy without entropy= -504.2102157973 energy(sigma->0) = -504.22068128 d Force = 0.1007010E-02[-0.592E-04, 0.207E-02] d Energy = 0.1032304E-02-0.253E-04 d Force = 0.9659144E+01[ 0.967E+01, 0.965E+01] d Ewald = 0.9659147E+01-0.225E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5120049E-02 (-0.1145398E+01) number of electron 319.9999984 magnetization augmentation part 24.2565024 magnetization free energy = -0.499079868447E+03 energy without entropy= -0.499059053810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2068718E-01 (-0.2341169E-01) number of electron 319.9999984 magnetization augmentation part 24.2585409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.499100555628E+03 energy without entropy= -0.499079591607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1452219E-02 (-0.4521414E-03) number of electron 319.9999984 magnetization augmentation part 24.2640238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 1.0247 1.6693 free energy = -0.499099103408E+03 energy without entropy= -0.499078846890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3750184E-02 (-0.1566747E-02) number of electron 319.9999984 magnetization augmentation part 24.2412714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 1.9720 1.0291 0.1773 free energy = -0.499102853592E+03 energy without entropy= -0.499082997717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2908386E-02 (-0.3751993E-02) number of electron 319.9999984 magnetization augmentation part 24.2492670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 2.0513 1.0192 0.2666 0.1318 free energy = -0.499099945206E+03 energy without entropy= -0.499078918993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1175923E-02 (-0.3872640E-03) number of electron 319.9999984 magnetization augmentation part 24.2600243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 2.1990 0.9681 0.9681 0.2544 0.1277 free energy = -0.499098769283E+03 energy without entropy= -0.499077946281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6014558E-05 (-0.2494235E-04) number of electron 319.9999984 magnetization augmentation part 24.2599748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 2.3543 1.1412 1.1412 0.7627 0.2605 0.1277 free energy = -0.499098763268E+03 energy without entropy= -0.499077966990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3817586E-05 (-0.3779440E-05) number of electron 319.9999984 magnetization augmentation part 24.2599748 magnetization free energy = -0.499098767086E+03 energy without entropy= -0.499077980541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6021 2 -41.6021 3 -44.5861 4 -44.5861 5 -99.9154 6 -96.0667 7 -99.9154 8 -96.0667 9 -79.6538 10 -75.7651 11 -79.6538 12 -75.7651 13 -79.8810 14 -75.4218 15 -79.8810 16 -75.4219 17 -79.2278 18 -76.2229 19 -79.2278 20 -76.2231 21 -79.6769 22 -75.9905 23 -79.6769 24 -75.9905 25 -78.4456 26 -77.0820 27 -78.4456 28 -77.0820 29 -78.7358 30 -76.6030 31 -78.7358 32 -76.6029 33 -77.4199 34 -77.4745 35 -77.4198 36 -77.4745 37 -80.5934 38 -80.7304 39 -80.5934 40 -80.7304 41 -80.4664 42 -80.8960 43 -80.4664 44 -80.8960 45 -81.7052 46 -79.8823 47 -81.7052 48 -79.8823 49 -42.3642 50 -39.7615 51 -42.3642 52 -39.7615 53 -42.2015 54 -40.0871 55 -42.2015 56 -40.0872 57 -42.4699 58 -39.8559 59 -42.4699 60 -39.8559 61 -42.5223 62 -39.8647 63 -42.5223 64 -39.8647 65 -41.1439 66 -39.8501 67 -41.1439 68 -39.8501 69 -40.1935 70 -41.1514 71 -40.1935 72 -41.1514 73 -43.3837 74 -44.6060 75 -43.3837 76 -44.6060 77 -43.8363 78 -43.7093 79 -43.8363 80 -43.7093 81 -43.7248 82 -44.9318 83 -43.7248 84 -44.9318 85 -43.5578 86 -43.8478 87 -43.5578 88 -43.8478 89 -45.5234 90 -43.3138 91 -45.5234 92 -43.3138 93 -45.3953 94 -43.0887 95 -45.3953 96 -43.0887 E-fermi : -1.8960 XC(G=0): -4.3531 alpha+bet : -3.1374 Fermi energy: -1.8959678102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3421 2.00000 2 -28.3262 2.00000 3 -26.3838 2.00000 4 -26.3755 2.00000 5 -25.6640 2.00000 6 -25.6163 2.00000 7 -25.4765 2.00000 8 -25.3939 2.00000 9 -25.1844 2.00000 10 -25.0608 2.00000 11 -25.0300 2.00000 12 -24.9955 2.00000 13 -24.5532 2.00000 14 -24.5494 2.00000 15 -24.4681 2.00000 16 -24.4490 2.00000 17 -24.1812 2.00000 18 -24.1676 2.00000 19 -24.1551 2.00000 20 -24.1429 2.00000 21 -24.0048 2.00000 22 -23.9437 2.00000 23 -23.4716 2.00000 24 -23.4522 2.00000 25 -23.1893 2.00000 26 -23.1764 2.00000 27 -22.1818 2.00000 28 -22.1628 2.00000 29 -21.8757 2.00000 30 -21.8678 2.00000 31 -21.6304 2.00000 32 -21.5434 2.00000 33 -21.2907 2.00000 34 -21.2072 2.00000 35 -20.3643 2.00000 36 -20.3459 2.00000 37 -20.3174 2.00000 38 -20.2780 2.00000 39 -20.1910 2.00000 40 -20.1016 2.00000 41 -14.6920 2.00000 42 -14.3256 2.00000 43 -14.1747 2.00000 44 -14.1561 2.00000 45 -13.7236 2.00000 46 -13.4763 2.00000 47 -13.3523 2.00000 48 -13.2658 2.00000 49 -13.2075 2.00000 50 -12.9143 2.00000 51 -12.8971 2.00000 52 -12.6989 2.00000 53 -12.6292 2.00000 54 -12.5345 2.00000 55 -11.8125 2.00000 56 -11.6971 2.00000 57 -11.6405 2.00000 58 -11.4839 2.00000 59 -11.4419 2.00000 60 -11.4321 2.00000 61 -11.2721 2.00000 62 -11.2327 2.00000 63 -11.1496 2.00000 64 -11.0329 2.00000 65 -10.8689 2.00000 66 -10.8510 2.00000 67 -10.6253 2.00000 68 -10.5815 2.00000 69 -10.5374 2.00000 70 -10.4576 2.00000 71 -10.1618 2.00000 72 -10.1092 2.00000 73 -10.0198 2.00000 74 -9.9875 2.00000 75 -9.9490 2.00000 76 -9.9340 2.00000 77 -9.8926 2.00000 78 -9.8018 2.00000 79 -9.6140 2.00000 80 -9.6118 2.00000 81 -9.6008 2.00000 82 -9.4994 2.00000 83 -9.4756 2.00000 84 -9.4284 2.00000 85 -9.1871 2.00000 86 -8.7098 2.00000 87 -8.7035 2.00000 88 -8.5649 2.00000 89 -8.5433 2.00000 90 -8.4571 2.00000 91 -8.4297 2.00000 92 -8.3238 2.00000 93 -8.2644 2.00000 94 -8.1998 2.00000 95 -8.1884 2.00000 96 -8.1610 2.00000 97 -8.1127 2.00000 98 -8.0358 2.00000 99 -7.9640 2.00000 100 -7.8885 2.00000 101 -7.8359 2.00000 102 -7.7809 2.00000 103 -7.7786 2.00000 104 -7.7155 2.00000 105 -7.7009 2.00000 106 -7.6989 2.00000 107 -7.6383 2.00000 108 -7.6332 2.00000 109 -7.5987 2.00000 110 -7.5767 2.00000 111 -7.5458 2.00000 112 -7.5039 2.00000 113 -7.4040 2.00000 114 -7.3067 2.00000 115 -7.0999 2.00000 116 -6.9484 2.00000 117 -6.8864 2.00000 118 -6.8411 2.00000 119 -6.7422 2.00000 120 -6.7344 2.00000 121 -6.6967 2.00000 122 -6.6798 2.00000 123 -6.6089 2.00000 124 -6.4523 2.00000 125 -6.3298 2.00000 126 -6.1611 2.00000 127 -6.0708 2.00000 128 -6.0651 2.00000 129 -5.9601 2.00000 130 -5.9363 2.00000 131 -5.9030 2.00000 132 -5.8444 2.00000 133 -5.5696 2.00000 134 -5.5147 2.00000 135 -5.3050 2.00000 136 -5.2857 2.00000 137 -4.9906 2.00000 138 -4.9526 2.00000 139 -4.8597 2.00000 140 -4.6935 2.00000 141 -4.5994 2.00000 142 -4.4391 2.00000 143 -4.4334 2.00000 144 -4.3918 2.00000 145 -4.2488 2.00000 146 -4.2224 2.00000 147 -3.9784 2.00000 148 -3.9487 2.00000 149 -3.8263 2.00000 150 -3.8160 2.00000 151 -3.7324 2.00000 152 -3.7277 2.00000 153 -3.4881 2.00000 154 -3.4388 2.00000 155 -2.5123 2.00000 156 -2.4265 2.00000 157 -2.2542 2.00000 158 -2.1743 2.00000 159 -1.9613 1.93527 160 -1.9336 1.71227 161 -1.9206 1.51466 162 -0.8186 0.00000 163 -0.0317 0.00000 164 0.0186 0.00000 165 0.6850 0.00000 166 0.9562 0.00000 167 1.2776 0.00000 168 1.5240 0.00000 169 1.6418 0.00000 170 1.6955 0.00000 171 1.9659 0.00000 172 1.9887 0.00000 173 2.2158 0.00000 174 2.3809 0.00000 175 2.4662 0.00000 176 2.6921 0.00000 177 2.7033 0.00000 178 2.7999 0.00000 179 2.9520 0.00000 180 3.0016 0.00000 181 3.0330 0.00000 182 3.0817 0.00000 183 3.1081 0.00000 184 3.2447 0.00000 185 3.3462 0.00000 186 3.3588 0.00000 187 3.5800 0.00000 188 3.6143 0.00000 189 3.6946 0.00000 190 3.7564 0.00000 191 3.7970 0.00000 192 3.8868 0.00000 193 3.9469 0.00000 194 3.9969 0.00000 195 4.1506 0.00000 196 4.2101 0.00000 197 4.2630 0.00000 198 4.2921 0.00000 199 4.3881 0.00000 200 4.4453 0.00000 201 4.5245 0.00000 202 4.7605 0.00000 203 4.8075 0.00000 204 4.8377 0.00000 205 4.8407 0.00000 206 4.8937 0.00000 207 5.1379 0.00000 208 5.1703 0.00000 209 5.2477 0.00000 210 5.3083 0.00000 211 5.3276 0.00000 212 5.3552 0.00000 213 5.3584 0.00000 214 5.5144 0.00000 215 5.5930 0.00000 216 5.6094 0.00000 217 5.6148 0.00000 218 5.6557 0.00000 219 5.7510 0.00000 220 5.7550 0.00000 221 5.7683 0.00000 222 5.8160 0.00000 223 5.8413 0.00000 224 5.8533 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3360 2.00000 2 -28.3280 2.00000 3 -26.3816 2.00000 4 -26.3774 2.00000 5 -25.6551 2.00000 6 -25.6325 2.00000 7 -25.4506 2.00000 8 -25.4110 2.00000 9 -25.1625 2.00000 10 -25.0989 2.00000 11 -25.0295 2.00000 12 -25.0143 2.00000 13 -24.6011 2.00000 14 -24.5917 2.00000 15 -24.4627 2.00000 16 -24.4531 2.00000 17 -24.2101 2.00000 18 -24.2019 2.00000 19 -24.0775 2.00000 20 -24.0596 2.00000 21 -23.9746 2.00000 22 -23.9299 2.00000 23 -23.4709 2.00000 24 -23.4611 2.00000 25 -23.1840 2.00000 26 -23.1773 2.00000 27 -22.1746 2.00000 28 -22.1643 2.00000 29 -21.8979 2.00000 30 -21.8919 2.00000 31 -21.5904 2.00000 32 -21.5454 2.00000 33 -21.2667 2.00000 34 -21.2282 2.00000 35 -20.3478 2.00000 36 -20.3425 2.00000 37 -20.3276 2.00000 38 -20.3038 2.00000 39 -20.1611 2.00000 40 -20.1170 2.00000 41 -14.6818 2.00000 42 -14.5249 2.00000 43 -14.1705 2.00000 44 -14.1613 2.00000 45 -13.6877 2.00000 46 -13.5698 2.00000 47 -13.3443 2.00000 48 -13.2855 2.00000 49 -13.1253 2.00000 50 -13.0222 2.00000 51 -12.8617 2.00000 52 -12.8249 2.00000 53 -12.5498 2.00000 54 -12.4780 2.00000 55 -11.7910 2.00000 56 -11.7907 2.00000 57 -11.4838 2.00000 58 -11.4643 2.00000 59 -11.3772 2.00000 60 -11.3335 2.00000 61 -11.1832 2.00000 62 -11.1804 2.00000 63 -11.0435 2.00000 64 -11.0118 2.00000 65 -10.8248 2.00000 66 -10.7826 2.00000 67 -10.6995 2.00000 68 -10.6760 2.00000 69 -10.5799 2.00000 70 -10.5246 2.00000 71 -10.1734 2.00000 72 -10.1068 2.00000 73 -9.9730 2.00000 74 -9.9691 2.00000 75 -9.9295 2.00000 76 -9.8824 2.00000 77 -9.8108 2.00000 78 -9.7746 2.00000 79 -9.7341 2.00000 80 -9.6442 2.00000 81 -9.5819 2.00000 82 -9.4930 2.00000 83 -9.4694 2.00000 84 -9.3941 2.00000 85 -9.1558 2.00000 86 -8.8779 2.00000 87 -8.6632 2.00000 88 -8.5765 2.00000 89 -8.5516 2.00000 90 -8.4603 2.00000 91 -8.4309 2.00000 92 -8.3598 2.00000 93 -8.2534 2.00000 94 -8.1925 2.00000 95 -8.1176 2.00000 96 -8.1097 2.00000 97 -8.0723 2.00000 98 -8.0262 2.00000 99 -7.9991 2.00000 100 -7.9669 2.00000 101 -7.9112 2.00000 102 -7.8929 2.00000 103 -7.8084 2.00000 104 -7.7834 2.00000 105 -7.7332 2.00000 106 -7.6752 2.00000 107 -7.6243 2.00000 108 -7.5897 2.00000 109 -7.5688 2.00000 110 -7.5281 2.00000 111 -7.5010 2.00000 112 -7.4988 2.00000 113 -7.4774 2.00000 114 -7.3945 2.00000 115 -7.0263 2.00000 116 -6.9802 2.00000 117 -6.8603 2.00000 118 -6.8513 2.00000 119 -6.7598 2.00000 120 -6.7237 2.00000 121 -6.7088 2.00000 122 -6.6843 2.00000 123 -6.4771 2.00000 124 -6.4302 2.00000 125 -6.2687 2.00000 126 -6.2125 2.00000 127 -6.1614 2.00000 128 -6.1038 2.00000 129 -5.9617 2.00000 130 -5.9567 2.00000 131 -5.9237 2.00000 132 -5.9178 2.00000 133 -5.5975 2.00000 134 -5.5511 2.00000 135 -5.2899 2.00000 136 -5.2708 2.00000 137 -5.0090 2.00000 138 -4.9816 2.00000 139 -4.8596 2.00000 140 -4.8006 2.00000 141 -4.5374 2.00000 142 -4.4681 2.00000 143 -4.3834 2.00000 144 -4.3478 2.00000 145 -4.2752 2.00000 146 -4.2677 2.00000 147 -3.9646 2.00000 148 -3.9609 2.00000 149 -3.8125 2.00000 150 -3.8084 2.00000 151 -3.7455 2.00000 152 -3.7440 2.00000 153 -3.4668 2.00000 154 -3.4404 2.00000 155 -2.4836 2.00000 156 -2.4416 2.00000 157 -2.2310 2.00000 158 -2.1922 2.00000 159 -1.9600 1.92983 160 -1.9461 1.84354 161 -1.5680 0.00000 162 -0.8217 0.00000 163 -0.1261 0.00000 164 0.2726 0.00000 165 0.3715 0.00000 166 0.6601 0.00000 167 1.0906 0.00000 168 1.3607 0.00000 169 1.4211 0.00000 170 1.9954 0.00000 171 2.0470 0.00000 172 2.2551 0.00000 173 2.3143 0.00000 174 2.5582 0.00000 175 2.5926 0.00000 176 2.6705 0.00000 177 2.7440 0.00000 178 2.8109 0.00000 179 3.0106 0.00000 180 3.0292 0.00000 181 3.0685 0.00000 182 3.1808 0.00000 183 3.2116 0.00000 184 3.2773 0.00000 185 3.3395 0.00000 186 3.4416 0.00000 187 3.4487 0.00000 188 3.6139 0.00000 189 3.6646 0.00000 190 3.7479 0.00000 191 3.8001 0.00000 192 3.8307 0.00000 193 4.0044 0.00000 194 4.0216 0.00000 195 4.1409 0.00000 196 4.2942 0.00000 197 4.3252 0.00000 198 4.3650 0.00000 199 4.4543 0.00000 200 4.5459 0.00000 201 4.5591 0.00000 202 4.6156 0.00000 203 4.7115 0.00000 204 4.7320 0.00000 205 4.8160 0.00000 206 4.9461 0.00000 207 5.0087 0.00000 208 5.0681 0.00000 209 5.1246 0.00000 210 5.2481 0.00000 211 5.3218 0.00000 212 5.3983 0.00000 213 5.4091 0.00000 214 5.4612 0.00000 215 5.4935 0.00000 216 5.5600 0.00000 217 5.6225 0.00000 218 5.6833 0.00000 219 5.7194 0.00000 220 5.7363 0.00000 221 5.8509 0.00000 222 5.8875 0.00000 223 5.9605 0.00000 224 5.9806 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3342 2.00000 2 -28.3342 2.00000 3 -26.3796 2.00000 4 -26.3796 2.00000 5 -25.6435 2.00000 6 -25.6435 2.00000 7 -25.4383 2.00000 8 -25.4383 2.00000 9 -25.1076 2.00000 10 -25.1076 2.00000 11 -25.0230 2.00000 12 -25.0230 2.00000 13 -24.5513 2.00000 14 -24.5513 2.00000 15 -24.4586 2.00000 16 -24.4586 2.00000 17 -24.1743 2.00000 18 -24.1743 2.00000 19 -24.1507 2.00000 20 -24.1507 2.00000 21 -23.9699 2.00000 22 -23.9699 2.00000 23 -23.4623 2.00000 24 -23.4623 2.00000 25 -23.1833 2.00000 26 -23.1833 2.00000 27 -22.1731 2.00000 28 -22.1731 2.00000 29 -21.8720 2.00000 30 -21.8720 2.00000 31 -21.5853 2.00000 32 -21.5853 2.00000 33 -21.2525 2.00000 34 -21.2525 2.00000 35 -20.3525 2.00000 36 -20.3525 2.00000 37 -20.2974 2.00000 38 -20.2974 2.00000 39 -20.1464 2.00000 40 -20.1463 2.00000 41 -14.5498 2.00000 42 -14.5498 2.00000 43 -14.1661 2.00000 44 -14.1661 2.00000 45 -13.5259 2.00000 46 -13.5259 2.00000 47 -13.3107 2.00000 48 -13.3107 2.00000 49 -13.0574 2.00000 50 -13.0574 2.00000 51 -12.8514 2.00000 52 -12.8514 2.00000 53 -12.6094 2.00000 54 -12.6094 2.00000 55 -11.6519 2.00000 56 -11.6519 2.00000 57 -11.5862 2.00000 58 -11.5862 2.00000 59 -11.4686 2.00000 60 -11.4686 2.00000 61 -11.2709 2.00000 62 -11.2709 2.00000 63 -11.0269 2.00000 64 -11.0269 2.00000 65 -10.7780 2.00000 66 -10.7780 2.00000 67 -10.6952 2.00000 68 -10.6952 2.00000 69 -10.6232 2.00000 70 -10.6232 2.00000 71 -10.1063 2.00000 72 -10.1063 2.00000 73 -10.0122 2.00000 74 -10.0122 2.00000 75 -9.9251 2.00000 76 -9.9251 2.00000 77 -9.6870 2.00000 78 -9.6870 2.00000 79 -9.6310 2.00000 80 -9.6310 2.00000 81 -9.6234 2.00000 82 -9.6234 2.00000 83 -9.4717 2.00000 84 -9.4716 2.00000 85 -9.0225 2.00000 86 -9.0224 2.00000 87 -8.5920 2.00000 88 -8.5920 2.00000 89 -8.4785 2.00000 90 -8.4785 2.00000 91 -8.3381 2.00000 92 -8.3381 2.00000 93 -8.2904 2.00000 94 -8.2904 2.00000 95 -8.1469 2.00000 96 -8.1469 2.00000 97 -8.0446 2.00000 98 -8.0446 2.00000 99 -7.9388 2.00000 100 -7.9388 2.00000 101 -7.8241 2.00000 102 -7.8241 2.00000 103 -7.7315 2.00000 104 -7.7315 2.00000 105 -7.6627 2.00000 106 -7.6627 2.00000 107 -7.6127 2.00000 108 -7.6127 2.00000 109 -7.5841 2.00000 110 -7.5841 2.00000 111 -7.5391 2.00000 112 -7.5391 2.00000 113 -7.4022 2.00000 114 -7.4022 2.00000 115 -7.0895 2.00000 116 -7.0895 2.00000 117 -6.8662 2.00000 118 -6.8662 2.00000 119 -6.7492 2.00000 120 -6.7492 2.00000 121 -6.6878 2.00000 122 -6.6878 2.00000 123 -6.4879 2.00000 124 -6.4879 2.00000 125 -6.1976 2.00000 126 -6.1976 2.00000 127 -6.1025 2.00000 128 -6.1025 2.00000 129 -5.9498 2.00000 130 -5.9498 2.00000 131 -5.8714 2.00000 132 -5.8714 2.00000 133 -5.5340 2.00000 134 -5.5340 2.00000 135 -5.3056 2.00000 136 -5.3056 2.00000 137 -4.9705 2.00000 138 -4.9705 2.00000 139 -4.7559 2.00000 140 -4.7559 2.00000 141 -4.5163 2.00000 142 -4.5163 2.00000 143 -4.4079 2.00000 144 -4.4079 2.00000 145 -4.2702 2.00000 146 -4.2702 2.00000 147 -3.9601 2.00000 148 -3.9601 2.00000 149 -3.7986 2.00000 150 -3.7986 2.00000 151 -3.7573 2.00000 152 -3.7573 2.00000 153 -3.4590 2.00000 154 -3.4590 2.00000 155 -2.4654 2.00000 156 -2.4654 2.00000 157 -2.2138 2.00000 158 -2.2138 2.00000 159 -1.9501 1.87459 160 -1.9501 1.87438 161 -1.5275 0.00000 162 -1.5275 0.00000 163 0.3816 0.00000 164 0.3816 0.00000 165 0.8295 0.00000 166 0.8295 0.00000 167 1.2688 0.00000 168 1.2688 0.00000 169 1.4664 0.00000 170 1.4664 0.00000 171 1.8168 0.00000 172 1.8168 0.00000 173 2.3709 0.00000 174 2.3709 0.00000 175 2.6089 0.00000 176 2.6089 0.00000 177 2.7985 0.00000 178 2.7985 0.00000 179 2.9926 0.00000 180 2.9926 0.00000 181 3.1027 0.00000 182 3.1027 0.00000 183 3.1866 0.00000 184 3.1866 0.00000 185 3.4308 0.00000 186 3.4308 0.00000 187 3.5812 0.00000 188 3.5813 0.00000 189 3.7204 0.00000 190 3.7205 0.00000 191 3.8711 0.00000 192 3.8711 0.00000 193 4.0852 0.00000 194 4.0853 0.00000 195 4.2562 0.00000 196 4.2562 0.00000 197 4.3425 0.00000 198 4.3425 0.00000 199 4.4640 0.00000 200 4.4640 0.00000 201 4.6231 0.00000 202 4.6232 0.00000 203 4.7496 0.00000 204 4.7498 0.00000 205 4.8327 0.00000 206 4.8327 0.00000 207 5.0088 0.00000 208 5.0088 0.00000 209 5.1625 0.00000 210 5.1625 0.00000 211 5.2387 0.00000 212 5.2388 0.00000 213 5.3632 0.00000 214 5.3633 0.00000 215 5.4804 0.00000 216 5.4804 0.00000 217 5.6118 0.00000 218 5.6119 0.00000 219 5.6770 0.00000 220 5.6772 0.00000 221 5.8067 0.00000 222 5.8067 0.00000 223 5.9105 0.00000 224 5.9106 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3329 2.00000 2 -28.3311 2.00000 3 -26.3801 2.00000 4 -26.3788 2.00000 5 -25.6637 2.00000 6 -25.6192 2.00000 7 -25.4571 2.00000 8 -25.4248 2.00000 9 -25.1204 2.00000 10 -25.1008 2.00000 11 -25.0329 2.00000 12 -25.0290 2.00000 13 -24.6115 2.00000 14 -24.5919 2.00000 15 -24.4581 2.00000 16 -24.4577 2.00000 17 -24.2064 2.00000 18 -24.2042 2.00000 19 -24.0858 2.00000 20 -24.0475 2.00000 21 -23.9710 2.00000 22 -23.9346 2.00000 23 -23.4681 2.00000 24 -23.4636 2.00000 25 -23.1869 2.00000 26 -23.1747 2.00000 27 -22.1717 2.00000 28 -22.1678 2.00000 29 -21.9023 2.00000 30 -21.8908 2.00000 31 -21.5823 2.00000 32 -21.5424 2.00000 33 -21.2812 2.00000 34 -21.2208 2.00000 35 -20.3465 2.00000 36 -20.3458 2.00000 37 -20.3245 2.00000 38 -20.3082 2.00000 39 -20.1533 2.00000 40 -20.1215 2.00000 41 -14.6780 2.00000 42 -14.5370 2.00000 43 -14.1733 2.00000 44 -14.1606 2.00000 45 -13.7341 2.00000 46 -13.4006 2.00000 47 -13.3369 2.00000 48 -13.3299 2.00000 49 -13.1557 2.00000 50 -13.0380 2.00000 51 -12.8681 2.00000 52 -12.8547 2.00000 53 -12.5648 2.00000 54 -12.5266 2.00000 55 -11.7240 2.00000 56 -11.6280 2.00000 57 -11.5514 2.00000 58 -11.5266 2.00000 59 -11.4293 2.00000 60 -11.3366 2.00000 61 -11.1957 2.00000 62 -11.1700 2.00000 63 -11.0089 2.00000 64 -10.9943 2.00000 65 -10.8357 2.00000 66 -10.7727 2.00000 67 -10.6938 2.00000 68 -10.6726 2.00000 69 -10.6219 2.00000 70 -10.5450 2.00000 71 -10.1334 2.00000 72 -10.0724 2.00000 73 -9.9972 2.00000 74 -9.9732 2.00000 75 -9.9280 2.00000 76 -9.8927 2.00000 77 -9.8031 2.00000 78 -9.7471 2.00000 79 -9.7408 2.00000 80 -9.6209 2.00000 81 -9.5806 2.00000 82 -9.5478 2.00000 83 -9.4630 2.00000 84 -9.3676 2.00000 85 -9.0852 2.00000 86 -9.0776 2.00000 87 -8.6719 2.00000 88 -8.5622 2.00000 89 -8.4974 2.00000 90 -8.4855 2.00000 91 -8.4349 2.00000 92 -8.3813 2.00000 93 -8.2437 2.00000 94 -8.1973 2.00000 95 -8.1669 2.00000 96 -8.0865 2.00000 97 -8.0540 2.00000 98 -8.0321 2.00000 99 -7.9988 2.00000 100 -7.9349 2.00000 101 -7.8770 2.00000 102 -7.8324 2.00000 103 -7.7611 2.00000 104 -7.7506 2.00000 105 -7.6858 2.00000 106 -7.6763 2.00000 107 -7.6238 2.00000 108 -7.5935 2.00000 109 -7.5851 2.00000 110 -7.5543 2.00000 111 -7.5029 2.00000 112 -7.4949 2.00000 113 -7.4317 2.00000 114 -7.4300 2.00000 115 -7.1427 2.00000 116 -7.0565 2.00000 117 -6.9281 2.00000 118 -6.8096 2.00000 119 -6.7456 2.00000 120 -6.7454 2.00000 121 -6.6806 2.00000 122 -6.6340 2.00000 123 -6.5096 2.00000 124 -6.3434 2.00000 125 -6.2458 2.00000 126 -6.2352 2.00000 127 -6.1940 2.00000 128 -6.1414 2.00000 129 -5.9683 2.00000 130 -5.9540 2.00000 131 -5.9189 2.00000 132 -5.9135 2.00000 133 -5.6267 2.00000 134 -5.4980 2.00000 135 -5.2850 2.00000 136 -5.2649 2.00000 137 -5.0004 2.00000 138 -4.9854 2.00000 139 -4.8712 2.00000 140 -4.7836 2.00000 141 -4.5084 2.00000 142 -4.5048 2.00000 143 -4.4069 2.00000 144 -4.3414 2.00000 145 -4.2763 2.00000 146 -4.2563 2.00000 147 -3.9713 2.00000 148 -3.9497 2.00000 149 -3.8319 2.00000 150 -3.7904 2.00000 151 -3.7742 2.00000 152 -3.7332 2.00000 153 -3.4555 2.00000 154 -3.4429 2.00000 155 -2.4979 2.00000 156 -2.4383 2.00000 157 -2.2296 2.00000 158 -2.1842 2.00000 159 -1.9545 1.90246 160 -1.9493 1.86858 161 -1.2327 0.00000 162 -1.2324 0.00000 163 -0.1968 0.00000 164 -0.0477 0.00000 165 0.7511 0.00000 166 0.8615 0.00000 167 1.2067 0.00000 168 1.5700 0.00000 169 1.6709 0.00000 170 1.7091 0.00000 171 1.9182 0.00000 172 1.9674 0.00000 173 2.4344 0.00000 174 2.4981 0.00000 175 2.5665 0.00000 176 2.6545 0.00000 177 2.7069 0.00000 178 2.7911 0.00000 179 2.8961 0.00000 180 2.9971 0.00000 181 3.1373 0.00000 182 3.2221 0.00000 183 3.2601 0.00000 184 3.2929 0.00000 185 3.2941 0.00000 186 3.3098 0.00000 187 3.5127 0.00000 188 3.5632 0.00000 189 3.6142 0.00000 190 3.7341 0.00000 191 3.8425 0.00000 192 3.8590 0.00000 193 3.9541 0.00000 194 4.0506 0.00000 195 4.1882 0.00000 196 4.2014 0.00000 197 4.2982 0.00000 198 4.3358 0.00000 199 4.4475 0.00000 200 4.5265 0.00000 201 4.6828 0.00000 202 4.6919 0.00000 203 4.8174 0.00000 204 4.8185 0.00000 205 4.8971 0.00000 206 5.0027 0.00000 207 5.0375 0.00000 208 5.0575 0.00000 209 5.1376 0.00000 210 5.1487 0.00000 211 5.2747 0.00000 212 5.3235 0.00000 213 5.4455 0.00000 214 5.4907 0.00000 215 5.5211 0.00000 216 5.5582 0.00000 217 5.5872 0.00000 218 5.6038 0.00000 219 5.6606 0.00000 220 5.7307 0.00000 221 5.7758 0.00000 222 5.8431 0.00000 223 5.8708 0.00000 224 5.9547 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.001 0.006 -0.004 9.683 30.963 0.002 0.010 -0.007 0.004 0.022 -0.015 0.000 0.002 6.910 0.001 -0.000 10.344 0.001 -0.000 0.002 0.010 0.001 6.911 0.001 0.001 10.346 0.002 -0.001 -0.007 -0.000 0.001 6.910 -0.000 0.002 10.344 0.001 0.004 10.344 0.001 -0.000 14.564 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.566 0.003 -0.004 -0.015 -0.000 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.006 0.009 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.009 -0.038 0.025 0.001 0.005 -0.004 0.005 0.003 -0.009 -0.017 0.014 -0.041 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.002 0.002 0.003 -0.001 -0.006 -0.038 0.001 0.000 0.097 -0.010 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.025 -0.002 0.002 -0.010 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.018 0.001 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.002 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.017 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.006 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289686 Edisp (eV): -5.15528 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78050.04295 78009.30972-84594.09804 -156.79289 585.60202 -0.35724 Hartree 82800.72670 82994.66600-77063.55515 -57.89495 282.92946 27.53648 E(xc) -1469.09067 -1470.48160 -1471.87770 -0.63511 1.59059 -0.21622 Local ************************157336.42339 190.47482 -795.85447 -38.24099 n-local -843.30761 -838.72326 -852.72044 -1.02096 2.97580 0.84594 augment 204.98847 213.25665 217.10639 1.51686 -4.83416 0.80014 Kinetic 6038.29743 6145.34976 6218.00116 23.41007 -72.73292 10.83692 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67194 -6.68752 -5.67424 0.04640 0.08794 -0.05520 ------------------------------------------------------------------------------------- Total 0.86778 -3.62990 -3.65598 -0.89577 -0.23573 1.14982 in kB 0.74907 -3.13334 -3.15585 -0.77323 -0.20348 0.99253 external pressure = -1.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.448E+01 -.441E+01 0.148E+03 -.366E+01 0.417E+01 -.149E+03 -.876E+00 0.302E+00 0.127E+01 -.752E-03 -.227E-03 0.396E-02 0.448E+01 -.441E+01 0.148E+03 -.366E+01 0.417E+01 -.149E+03 -.876E+00 0.302E+00 0.127E+01 -.783E-03 -.880E-04 0.398E-02 0.572E+01 -.301E+01 -.278E+03 -.579E+01 0.251E+01 0.277E+03 0.135E+00 0.556E+00 0.128E+01 0.535E-03 0.300E-03 0.481E-02 0.572E+01 -.301E+01 -.278E+03 -.579E+01 0.251E+01 0.277E+03 0.135E+00 0.556E+00 0.128E+01 0.536E-03 0.300E-03 0.481E-02 -.148E+01 -.125E+02 -.281E+03 0.143E+01 0.148E+02 0.276E+03 0.106E+00 -.206E+01 0.466E+01 -.314E-02 -.392E-02 0.310E-01 0.296E+01 0.797E+01 0.989E+03 -.434E+01 -.983E+01 -.995E+03 0.135E+01 0.194E+01 0.599E+01 -.176E-02 0.127E-02 0.667E-02 -.148E+01 -.125E+02 -.281E+03 0.143E+01 0.148E+02 0.276E+03 0.106E+00 -.206E+01 0.466E+01 -.314E-02 -.391E-02 0.310E-01 0.296E+01 0.797E+01 0.989E+03 -.434E+01 -.983E+01 -.995E+03 0.135E+01 0.194E+01 0.599E+01 -.158E-02 0.163E-02 0.477E-02 -.188E+03 0.109E+03 -.214E+03 0.224E+03 -.130E+03 0.208E+03 -.359E+02 0.212E+02 0.683E+01 -.169E-02 0.226E-02 0.233E-01 0.208E+03 -.169E+03 0.108E+04 -.240E+03 0.199E+03 -.109E+04 0.314E+02 -.302E+02 0.128E+02 -.575E-02 0.289E-02 -.284E-02 -.188E+03 0.109E+03 -.214E+03 0.224E+03 -.130E+03 0.208E+03 -.359E+02 0.212E+02 0.683E+01 -.170E-02 0.225E-02 0.232E-01 0.208E+03 -.169E+03 0.108E+04 -.240E+03 0.199E+03 -.109E+04 0.314E+02 -.302E+02 0.128E+02 -.649E-02 0.407E-02 -.176E-02 -.252E+02 -.851E+02 -.839E+03 0.278E+02 0.963E+02 0.873E+03 -.248E+01 -.111E+02 -.341E+02 0.552E-02 -.433E-02 0.165E-01 0.507E+01 0.215E+03 0.127E+04 -.642E+01 -.253E+03 -.131E+04 0.136E+01 0.378E+02 0.379E+02 -.121E-02 -.816E-02 -.593E-02 -.252E+02 -.851E+02 -.839E+03 0.278E+02 0.963E+02 0.873E+03 -.248E+01 -.111E+02 -.341E+02 0.553E-02 -.432E-02 0.165E-01 0.507E+01 0.215E+03 0.127E+04 -.642E+01 -.253E+03 -.131E+04 0.136E+01 0.378E+02 0.379E+02 -.111E-02 -.664E-02 -.581E-02 -.664E+01 -.201E+03 0.624E+02 0.817E+01 0.239E+03 -.937E+02 -.155E+01 -.390E+02 0.314E+02 -.383E-03 0.117E-01 0.273E-01 0.530E+02 0.115E+03 0.504E+03 -.589E+02 -.129E+03 -.474E+03 0.588E+01 0.142E+02 -.298E+02 -.577E-02 -.700E-02 0.137E-01 -.664E+01 -.201E+03 0.624E+02 0.817E+01 0.239E+03 -.937E+02 -.155E+01 -.390E+02 0.314E+02 -.378E-03 0.118E-01 0.273E-01 0.530E+02 0.115E+03 0.504E+03 -.589E+02 -.129E+03 -.474E+03 0.588E+01 0.142E+02 -.298E+02 -.580E-02 -.642E-02 0.126E-01 0.176E+03 0.129E+03 -.195E+03 -.209E+03 -.155E+03 0.185E+03 0.324E+02 0.257E+02 0.970E+01 0.638E-03 0.687E-02 0.287E-01 -.252E+03 -.896E+02 0.103E+04 0.289E+03 0.107E+03 -.103E+04 -.367E+02 -.178E+02 0.640E+01 0.101E-01 0.193E-02 0.379E-02 0.176E+03 0.129E+03 -.195E+03 -.209E+03 -.155E+03 0.185E+03 0.324E+02 0.257E+02 0.970E+01 0.631E-03 0.687E-02 0.287E-01 -.252E+03 -.896E+02 0.103E+04 0.289E+03 0.107E+03 -.103E+04 -.367E+02 -.178E+02 0.640E+01 0.955E-02 0.126E-02 0.305E-02 -.244E+02 -.244E+02 0.237E+03 0.152E+02 0.278E+02 -.277E+03 0.913E+01 -.342E+01 0.394E+02 0.242E-02 0.151E-02 0.179E-01 0.272E+02 0.374E+02 0.562E+03 -.220E+02 -.478E+02 -.534E+03 -.517E+01 0.105E+02 -.281E+02 0.357E-02 -.885E-02 0.612E-02 -.244E+02 -.244E+02 0.237E+03 0.152E+02 0.278E+02 -.277E+03 0.913E+01 -.342E+01 0.394E+02 0.240E-02 0.165E-02 0.179E-01 0.272E+02 0.374E+02 0.562E+03 -.220E+02 -.478E+02 -.534E+03 -.517E+01 0.105E+02 -.281E+02 0.352E-02 -.848E-02 0.633E-02 -.295E+02 0.425E+02 0.743E+02 0.668E+02 -.623E+02 -.703E+02 -.373E+02 0.197E+02 -.410E+01 -.197E-02 0.427E-02 0.227E-01 0.535E+02 -.577E+02 0.786E+03 -.804E+02 0.697E+02 -.778E+03 0.269E+02 -.120E+02 -.777E+01 -.961E-03 0.673E-02 0.600E-02 -.295E+02 0.425E+02 0.743E+02 0.668E+02 -.623E+02 -.703E+02 -.373E+02 0.197E+02 -.410E+01 -.193E-02 0.422E-02 0.227E-01 0.535E+02 -.577E+02 0.786E+03 -.804E+02 0.697E+02 -.778E+03 0.269E+02 -.120E+02 -.777E+01 -.114E-02 0.578E-02 0.613E-02 0.420E+02 -.197E+02 0.208E+03 -.636E+02 0.365E+02 -.183E+03 0.217E+02 -.169E+02 -.254E+02 -.414E-02 0.254E-03 0.197E-01 -.474E+02 -.497E+01 0.496E+03 0.336E+02 -.117E+02 -.471E+03 0.139E+02 0.167E+02 -.250E+02 -.783E-05 -.719E-04 0.144E-01 0.420E+02 -.197E+02 0.208E+03 -.636E+02 0.365E+02 -.183E+03 0.217E+02 -.169E+02 -.254E+02 -.424E-02 0.251E-03 0.199E-01 -.474E+02 -.497E+01 0.496E+03 0.336E+02 -.117E+02 -.471E+03 0.139E+02 0.167E+02 -.250E+02 -.218E-03 0.995E-04 0.141E-01 0.557E+01 -.460E+01 -.751E+03 -.222E+02 0.772E+01 0.778E+03 0.167E+02 -.317E+01 -.273E+02 -.316E-02 0.536E-02 0.181E-01 -.320E+01 0.126E+00 -.108E+04 -.642E+01 0.297E+02 0.110E+04 0.954E+01 -.298E+02 -.211E+02 0.830E-02 -.104E-01 0.324E-02 0.557E+01 -.460E+01 -.751E+03 -.222E+02 0.772E+01 0.778E+03 0.167E+02 -.317E+01 -.273E+02 -.316E-02 0.537E-02 0.180E-01 -.320E+01 0.126E+00 -.108E+04 -.642E+01 0.297E+02 0.110E+04 0.954E+01 -.298E+02 -.211E+02 0.829E-02 -.104E-01 0.324E-02 0.966E+01 -.465E+01 -.779E+03 0.508E+01 0.763E+01 0.809E+03 -.148E+02 -.307E+01 -.293E+02 -.322E-02 0.278E-02 0.300E-01 -.301E+02 0.465E+01 -.105E+04 0.652E+02 0.680E+01 0.105E+04 -.351E+02 -.115E+02 -.269E+01 -.164E-02 0.490E-02 0.189E-01 0.966E+01 -.465E+01 -.779E+03 0.508E+01 0.763E+01 0.809E+03 -.148E+02 -.307E+01 -.293E+02 -.321E-02 0.279E-02 0.300E-01 -.301E+02 0.465E+01 -.105E+04 0.652E+02 0.680E+01 0.105E+04 -.351E+02 -.115E+02 -.269E+01 -.164E-02 0.491E-02 0.189E-01 0.964E+01 -.513E+02 -.108E+04 -.671E+01 0.708E+02 0.104E+04 -.293E+01 -.197E+02 0.381E+02 0.892E-02 -.360E-02 0.120E-01 0.104E+02 0.454E+01 -.453E+03 -.107E+02 -.591E+00 0.482E+03 0.219E+00 -.390E+01 -.296E+02 0.145E-02 -.273E-02 0.159E-01 0.964E+01 -.513E+02 -.108E+04 -.671E+01 0.708E+02 0.104E+04 -.293E+01 -.197E+02 0.381E+02 0.892E-02 -.360E-02 0.120E-01 0.104E+02 0.454E+01 -.453E+03 -.107E+02 -.591E+00 0.482E+03 0.219E+00 -.390E+01 -.296E+02 0.145E-02 -.272E-02 0.159E-01 0.109E+02 -.428E+02 -.315E+02 -.131E+02 0.480E+02 0.374E+02 0.227E+01 -.519E+01 -.599E+01 -.740E-04 0.405E-03 0.403E-02 0.848E+00 0.184E+02 0.173E+03 0.117E+01 -.216E+02 -.179E+03 -.204E+01 0.315E+01 0.527E+01 -.771E-03 0.491E-03 0.207E-02 0.109E+02 -.428E+02 -.315E+02 -.131E+02 0.480E+02 0.374E+02 0.227E+01 -.519E+01 -.599E+01 -.779E-04 0.416E-03 0.403E-02 0.848E+00 0.184E+02 0.173E+03 0.117E+01 -.216E+02 -.179E+03 -.204E+01 0.315E+01 0.527E+01 -.905E-03 0.667E-03 0.221E-02 -.484E+02 0.365E+02 0.180E+01 0.541E+02 -.417E+02 0.136E+01 -.562E+01 0.515E+01 -.313E+01 0.262E-03 -.206E-03 0.338E-02 0.345E+02 -.213E+02 0.123E+03 -.391E+02 0.262E+02 -.125E+03 0.458E+01 -.486E+01 0.180E+01 0.337E-03 -.810E-03 0.157E-02 -.484E+02 0.365E+02 0.180E+01 0.541E+02 -.417E+02 0.136E+01 -.562E+01 0.515E+01 -.313E+01 0.262E-03 -.187E-03 0.339E-02 0.345E+02 -.213E+02 0.123E+03 -.391E+02 0.262E+02 -.125E+03 0.458E+01 -.486E+01 0.180E+01 0.338E-03 -.711E-03 0.147E-02 0.641E+02 0.306E+02 0.538E+02 -.710E+02 -.339E+02 -.569E+02 0.696E+01 0.335E+01 0.313E+01 0.519E-03 0.337E-03 0.301E-02 -.382E+02 -.210E+02 0.117E+03 0.447E+02 0.245E+02 -.117E+03 -.646E+01 -.345E+01 -.654E+00 -.273E-03 0.905E-04 0.103E-02 0.641E+02 0.306E+02 0.538E+02 -.710E+02 -.339E+02 -.569E+02 0.696E+01 0.335E+01 0.313E+01 0.514E-03 0.321E-03 0.301E-02 -.382E+02 -.210E+02 0.117E+03 0.447E+02 0.245E+02 -.117E+03 -.646E+01 -.345E+01 -.654E+00 -.327E-03 -.576E-04 0.115E-02 0.216E+02 -.575E+02 -.144E+02 -.235E+02 0.650E+02 0.174E+02 0.185E+01 -.752E+01 -.298E+01 0.131E-03 -.253E-03 0.356E-02 -.127E+02 0.289E+02 0.194E+03 0.136E+02 -.350E+02 -.199E+03 -.964E+00 0.603E+01 0.465E+01 0.220E-03 0.955E-03 0.410E-03 0.216E+02 -.575E+02 -.144E+02 -.235E+02 0.650E+02 0.174E+02 0.185E+01 -.752E+01 -.298E+01 0.133E-03 -.270E-03 0.357E-02 -.127E+02 0.289E+02 0.194E+03 0.136E+02 -.350E+02 -.199E+03 -.964E+00 0.603E+01 0.465E+01 0.140E-03 0.636E-03 0.381E-03 -.683E+02 -.164E+01 0.551E+02 0.759E+02 0.949E+00 -.563E+02 -.772E+01 0.650E+00 0.122E+01 0.403E-03 -.308E-03 0.265E-02 0.128E+01 -.477E+01 0.158E+03 -.447E+01 0.539E+01 -.164E+03 0.319E+01 -.645E+00 0.497E+01 0.722E-03 -.135E-03 0.168E-02 -.683E+02 -.164E+01 0.551E+02 0.759E+02 0.949E+00 -.563E+02 -.772E+01 0.650E+00 0.122E+01 0.406E-03 -.305E-03 0.271E-02 0.128E+01 -.477E+01 0.158E+03 -.447E+01 0.539E+01 -.164E+03 0.319E+01 -.645E+00 0.497E+01 0.591E-03 -.955E-04 0.147E-02 0.281E+02 0.364E+02 0.845E+02 -.304E+02 -.411E+02 -.885E+02 0.234E+01 0.464E+01 0.404E+01 -.180E-03 0.136E-04 0.232E-02 -.593E+02 -.401E+02 0.105E+03 0.659E+02 0.445E+02 -.106E+03 -.665E+01 -.438E+01 0.109E+01 0.382E-03 0.397E-03 0.150E-02 0.281E+02 0.364E+02 0.845E+02 -.304E+02 -.411E+02 -.885E+02 0.234E+01 0.464E+01 0.404E+01 -.199E-03 -.361E-04 0.240E-02 -.593E+02 -.401E+02 0.105E+03 0.659E+02 0.445E+02 -.106E+03 -.665E+01 -.438E+01 0.109E+01 0.360E-03 0.388E-03 0.145E-02 0.291E+01 -.155E+02 -.443E+02 -.401E+01 0.194E+02 0.389E+02 0.109E+01 -.383E+01 0.540E+01 -.197E-03 -.573E-03 0.479E-02 0.206E+02 0.783E+02 -.182E+03 -.224E+02 -.865E+02 0.182E+03 0.188E+01 0.807E+01 -.538E+00 0.840E-03 0.725E-03 0.104E-02 0.291E+01 -.155E+02 -.443E+02 -.401E+01 0.194E+02 0.389E+02 0.109E+01 -.383E+01 0.540E+01 -.197E-03 -.572E-03 0.479E-02 0.206E+02 0.783E+02 -.182E+03 -.224E+02 -.865E+02 0.182E+03 0.188E+01 0.807E+01 -.538E+00 0.840E-03 0.725E-03 0.104E-02 -.480E+02 0.175E+02 -.101E+03 0.537E+02 -.215E+02 0.993E+02 -.577E+01 0.418E+01 0.147E+01 -.417E-03 0.231E-03 0.361E-02 -.425E+02 0.311E+01 -.128E+03 0.478E+02 -.264E+01 0.124E+03 -.528E+01 -.435E+00 0.449E+01 -.839E-03 -.762E-03 0.306E-02 -.480E+02 0.175E+02 -.101E+03 0.537E+02 -.215E+02 0.993E+02 -.577E+01 0.418E+01 0.147E+01 -.417E-03 0.232E-03 0.361E-02 -.425E+02 0.311E+01 -.128E+03 0.478E+02 -.264E+01 0.124E+03 -.528E+01 -.435E+00 0.449E+01 -.839E-03 -.762E-03 0.306E-02 0.462E+02 0.202E+02 -.106E+03 -.522E+02 -.243E+02 0.104E+03 0.600E+01 0.416E+01 0.155E+01 -.587E-03 -.219E-03 0.383E-02 0.680E+02 -.198E+02 -.223E+03 -.750E+02 0.216E+02 0.227E+03 0.698E+01 -.182E+01 -.421E+01 -.428E-03 0.254E-03 0.124E-02 0.462E+02 0.202E+02 -.106E+03 -.522E+02 -.243E+02 0.104E+03 0.600E+01 0.416E+01 0.155E+01 -.585E-03 -.219E-03 0.383E-02 0.680E+02 -.198E+02 -.223E+03 -.750E+02 0.216E+02 0.227E+03 0.698E+01 -.182E+01 -.421E+01 -.427E-03 0.254E-03 0.124E-02 -.247E+01 -.232E+02 -.495E+02 0.355E+01 0.277E+02 0.439E+02 -.114E+01 -.451E+01 0.557E+01 0.245E-03 0.100E-02 0.360E-02 0.521E+01 0.460E+02 -.127E+03 -.687E+01 -.518E+02 0.123E+03 0.163E+01 0.571E+01 0.410E+01 -.588E-03 -.127E-02 0.146E-02 -.247E+01 -.232E+02 -.495E+02 0.355E+01 0.277E+02 0.439E+02 -.114E+01 -.451E+01 0.557E+01 0.245E-03 0.999E-03 0.361E-02 0.521E+01 0.460E+02 -.127E+03 -.687E+01 -.518E+02 0.123E+03 0.163E+01 0.571E+01 0.410E+01 -.588E-03 -.127E-02 0.146E-02 0.695E+02 -.410E+01 -.232E+03 -.761E+02 0.427E+01 0.237E+03 0.664E+01 -.139E+00 -.493E+01 0.867E-03 -.128E-03 -.335E-04 0.386E+02 -.769E-01 -.901E+00 -.449E+02 -.186E+00 -.413E+01 0.633E+01 0.234E+00 0.501E+01 0.912E-03 0.994E-04 0.448E-02 0.695E+02 -.410E+01 -.232E+03 -.761E+02 0.427E+01 0.237E+03 0.664E+01 -.139E+00 -.493E+01 0.867E-03 -.128E-03 -.339E-04 0.386E+02 -.769E-01 -.901E+00 -.449E+02 -.186E+00 -.413E+01 0.633E+01 0.234E+00 0.501E+01 0.913E-03 0.983E-04 0.448E-02 -.630E+02 0.286E+02 -.229E+03 0.694E+02 -.321E+02 0.233E+03 -.633E+01 0.343E+01 -.417E+01 -.724E-03 0.614E-03 -.512E-03 -.308E+02 0.148E+02 -.165E+02 0.370E+02 -.168E+02 0.127E+02 -.621E+01 0.198E+01 0.378E+01 -.387E-03 0.122E-03 0.428E-02 -.630E+02 0.286E+02 -.229E+03 0.694E+02 -.321E+02 0.233E+03 -.633E+01 0.343E+01 -.417E+01 -.724E-03 0.614E-03 -.512E-03 -.308E+02 0.148E+02 -.165E+02 0.370E+02 -.168E+02 0.127E+02 -.621E+01 0.198E+01 0.378E+01 -.386E-03 0.122E-03 0.428E-02 ----------------------------------------------------------------------------------------------- 0.894E+01 0.818E+02 0.744E+02 -.625E-12 0.199E-12 0.320E-13 -.895E+01 -.818E+02 -.751E+02 0.105E-01 0.124E-01 0.785E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08298 -0.10569 15.10171 -0.035271 0.059114 0.006728 3.52225 4.84460 15.10171 -0.035271 0.059114 0.006728 6.79280 9.11297 21.19412 0.072571 0.043414 -0.023741 3.18757 4.16267 21.19412 0.072571 0.043414 -0.023741 3.15093 8.07595 18.85325 0.062438 0.152378 -0.120282 3.86742 1.68762 12.54119 -0.040798 0.097085 -0.108698 6.75617 3.12566 18.85325 0.062438 0.152378 -0.120282 0.26218 6.63792 12.54119 -0.040798 0.097085 -0.108698 0.79010 2.30694 18.73658 -0.037139 0.009574 -0.071022 6.42636 7.67507 12.38152 0.091962 -0.063079 0.029043 4.39534 7.25723 18.73658 -0.037139 0.009574 -0.071022 2.82113 2.72478 12.38152 0.091962 -0.063079 0.029043 3.10131 8.62184 20.29774 0.094749 0.073194 -0.084608 3.82784 0.64784 11.53783 0.012451 0.060877 0.092530 6.70655 3.67154 20.29774 0.094749 0.073194 -0.084608 0.22260 5.59813 11.53783 0.012451 0.060877 0.092530 3.15106 9.20056 17.93711 -0.025480 -0.100296 0.034640 3.64839 1.03842 13.95417 -0.030209 -0.005729 0.031526 6.75630 4.25027 17.93711 -0.025480 -0.100296 0.034640 0.04316 5.98871 13.95417 -0.030209 -0.005729 0.031526 1.97727 7.16615 18.69091 -0.010889 -0.060745 0.079807 5.21981 2.35783 12.62879 -0.044207 -0.021208 0.054752 5.58251 2.21586 18.69091 -0.010889 -0.060745 0.079807 1.61457 7.30812 12.62879 -0.044207 -0.021208 0.054752 1.39015 0.78557 16.35480 -0.035500 -0.042237 0.007209 5.36526 8.95424 14.34943 0.086879 0.056693 -0.003454 4.99539 5.73586 16.35480 -0.035500 -0.042237 0.007209 1.76002 4.00394 14.34943 0.086879 0.056693 -0.003454 2.25267 4.90680 16.91466 0.018093 -0.086193 -0.013615 4.84986 4.82089 13.62935 0.078506 0.045194 0.003660 5.85790 -0.04349 16.91466 0.018093 -0.086193 -0.013615 1.24463 9.77118 13.62935 0.078506 0.045194 0.003660 0.56358 7.86370 15.75021 0.065383 -0.083543 -0.009530 6.64675 1.94972 14.71512 0.064335 0.014342 0.118883 4.16881 2.91341 15.75021 0.065383 -0.083543 -0.009530 3.04152 6.90001 14.71512 0.064335 0.014342 0.118883 1.13687 0.55671 20.61712 0.076336 -0.053112 -0.102433 1.22092 8.05708 22.01039 -0.077031 -0.063868 0.019905 4.74210 5.50700 20.61712 0.076336 -0.053112 -0.102433 4.82615 3.10678 22.01039 -0.077031 -0.063868 0.019905 1.62087 5.36355 20.64353 -0.063169 -0.096832 0.023078 1.95338 2.68901 22.08286 0.027236 0.005677 0.001366 5.22611 0.41326 20.64353 -0.063169 -0.096832 0.023078 5.55862 7.63931 22.08286 0.027236 0.005677 0.001366 3.19261 5.26291 23.09117 0.013704 -0.092708 -0.023582 3.25090 3.08100 19.50555 -0.078910 0.059320 -0.002436 6.79784 0.31261 23.09117 0.013704 -0.092708 -0.023582 6.85613 8.03130 19.50555 -0.078910 0.059320 -0.002436 1.12985 1.38465 17.08041 -0.004072 0.005303 -0.024110 5.69238 8.46387 13.51147 -0.020493 -0.083976 -0.048102 4.73509 6.33494 17.08041 -0.004072 0.005303 -0.024110 2.08714 3.51357 13.51147 -0.020493 -0.083976 -0.048102 2.05139 0.18175 16.74809 0.009668 0.005309 0.007837 4.70371 9.66925 14.07374 -0.002827 -0.016274 -0.015676 5.65662 5.13205 16.74809 0.009668 0.005309 0.007837 1.09847 4.71896 14.07374 -0.002827 -0.016274 -0.015676 1.42288 4.53608 16.55580 0.028668 0.004163 -0.002509 5.73469 5.27702 13.71547 -0.038950 0.025376 0.056593 5.02812 9.48638 16.55580 0.028668 0.004163 -0.002509 2.12946 0.32672 13.71547 -0.038950 0.025376 0.056593 2.01407 5.78938 17.25785 -0.050249 0.087136 -0.014485 4.98911 4.03476 13.03899 -0.048939 -0.079918 -0.013269 5.61930 0.83908 17.25785 -0.050249 0.087136 -0.014485 1.38388 8.98505 13.03899 -0.048939 -0.079918 -0.013269 1.53661 7.78044 15.59014 -0.125366 -0.018565 -0.066007 6.09321 2.07451 13.84616 -0.008501 -0.042962 -0.102205 5.14185 2.83014 15.59014 -0.125366 -0.018565 -0.066007 2.48797 7.02481 13.84616 -0.008501 -0.042962 -0.102205 0.22173 7.14385 15.10668 0.009377 0.052184 0.060667 0.24869 2.48774 14.57145 -0.020878 -0.038072 0.004861 3.82696 2.19356 15.10668 0.009377 0.052184 0.060667 3.85393 7.43803 14.57145 -0.020878 -0.038072 0.004861 0.97948 1.13505 19.79451 -0.033230 0.036013 0.032168 1.00670 7.10672 22.06481 0.031545 -0.072583 -0.082594 4.58471 6.08534 19.79451 -0.033230 0.036013 0.032168 4.61193 2.15642 22.06481 0.031545 -0.072583 -0.082594 1.92966 9.87991 20.40223 -0.078122 0.125191 -0.032437 1.98270 8.10743 21.34638 0.017406 0.029037 0.170216 5.53489 4.92961 20.40223 -0.078122 0.125191 -0.032437 5.58794 3.15714 21.34638 0.017406 0.029037 0.170216 0.82091 4.80990 20.41781 -0.010585 0.000997 0.101015 1.13484 2.89626 22.56582 -0.013328 0.026432 -0.015517 4.42615 -0.14040 20.41781 -0.010585 0.000997 0.101015 4.74008 7.84656 22.56582 -0.013328 0.026432 -0.015517 1.77100 5.98132 19.86672 -0.039975 0.030768 -0.022944 1.70576 1.89654 21.51522 -0.003209 0.001381 0.040281 5.37623 1.03102 19.86672 -0.039975 0.030768 -0.022944 5.31100 6.84684 21.51522 -0.003209 0.001381 0.040281 2.41970 5.26209 23.68720 0.008796 0.026492 -0.029571 2.48546 3.05111 18.88755 0.000491 -0.008218 0.014875 6.02494 0.31180 23.68720 0.008796 0.026492 -0.029571 6.09069 8.00141 18.88755 0.000491 -0.008218 0.014875 0.31211 -0.09459 23.60298 0.087313 -0.033589 0.055519 0.46478 7.77193 19.00391 0.019422 0.031065 -0.014334 3.91735 4.85570 23.60298 0.087313 -0.033589 0.055519 4.07001 2.82163 19.00391 0.019422 0.031065 -0.014334 ----------------------------------------------------------------------------------- total drift: -0.004832 0.002346 0.006174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2540448694 eV energy without entropy= -504.2332583250 energy(sigma->0) = -504.24365160 d Force = 0.2282294E-01[ 0.120E-01, 0.337E-01] d Energy = 0.2289811E-01-0.752E-04 d Force = 0.1414051E+02[ 0.142E+02, 0.140E+02] d Ewald = 0.1414068E+02-0.169E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022898 1 .order -0.022823 -0.033664 -0.011982 (g-gl).g = 0.738E-01 g.g = 0.758E-01 gl.gl = 0.943E-01 g(Force) = 0.758E-01 g(Stress)= 0.000E+00 ortho =-0.537E-03 gamma = 0.78338 trial = 0.44666 opt step = 0.68584 (harmonic = 0.69348) maximal distance =0.01755459 next E = -504.257264 (d E = -0.02612) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1471079E-02 (-0.3285033E+00) number of electron 319.9999979 magnetization augmentation part 24.2540481 magnetization free energy = -0.499097292189E+03 energy without entropy= -0.499076568833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5980748E-02 (-0.6727119E-02) number of electron 319.9999979 magnetization augmentation part 24.2528885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 1.0682 free energy = -0.499103272937E+03 energy without entropy= -0.499082263453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1603724E-03 (-0.1462058E-03) number of electron 319.9999979 magnetization augmentation part 24.2644639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 1.1212 0.6616 free energy = -0.499103112564E+03 energy without entropy= -0.499083664518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4292994E-03 (-0.2175393E-03) number of electron 319.9999979 magnetization augmentation part 24.2435914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 1.8947 1.0172 0.2011 free energy = -0.499103541864E+03 energy without entropy= -0.499082020228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4648923E-04 (-0.1003894E-02) number of electron 319.9999979 magnetization augmentation part 24.2494685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 2.0328 1.0195 0.2022 0.1375 free energy = -0.499103588353E+03 energy without entropy= -0.499082797476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8361752E-03 (-0.3304708E-03) number of electron 319.9999979 magnetization augmentation part 24.2539153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 2.2015 0.9521 0.9521 0.2188 0.1325 free energy = -0.499102752178E+03 energy without entropy= -0.499081779829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8879295E-05 (-0.8511481E-05) number of electron 319.9999979 magnetization augmentation part 24.2539153 magnetization free energy = -0.499102743299E+03 energy without entropy= -0.499081988733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5984 2 -41.5984 3 -44.6042 4 -44.6042 5 -99.9118 6 -96.0655 7 -99.9118 8 -96.0657 9 -79.6590 10 -75.7602 11 -79.6590 12 -75.7608 13 -79.8859 14 -75.4267 15 -79.8859 16 -75.4256 17 -79.1979 18 -76.2218 19 -79.1979 20 -76.2221 21 -79.6845 22 -75.9872 23 -79.6845 24 -75.9866 25 -78.4271 26 -77.0839 27 -78.4271 28 -77.0840 29 -78.7305 30 -76.5957 31 -78.7305 32 -76.5957 33 -77.4177 34 -77.4642 35 -77.4176 36 -77.4643 37 -80.6068 38 -80.7310 39 -80.6068 40 -80.7310 41 -80.4783 42 -80.8941 43 -80.4783 44 -80.8941 45 -81.7034 46 -79.8837 47 -81.7035 48 -79.8837 49 -42.3454 50 -39.7777 51 -42.3454 52 -39.7775 53 -42.1730 54 -40.0734 55 -42.1730 56 -40.0733 57 -42.4647 58 -39.8271 59 -42.4647 60 -39.8271 61 -42.5289 62 -39.8631 63 -42.5289 64 -39.8633 65 -41.1277 66 -39.8234 67 -41.1276 68 -39.8236 69 -40.1955 70 -41.1320 71 -40.1954 72 -41.1321 73 -43.3834 74 -44.6161 75 -43.3834 76 -44.6161 77 -43.8468 78 -43.7209 79 -43.8468 80 -43.7209 81 -43.7148 82 -44.9111 83 -43.7148 84 -44.9111 85 -43.5821 86 -43.8303 87 -43.5821 88 -43.8303 89 -45.5193 90 -43.3016 91 -45.5193 92 -43.3016 93 -45.3993 94 -43.1033 95 -45.3993 96 -43.1033 E-fermi : -1.8962 XC(G=0): -4.3535 alpha+bet : -3.1374 Fermi energy: -1.8961894038 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3448 2.00000 2 -28.3289 2.00000 3 -26.3812 2.00000 4 -26.3729 2.00000 5 -25.6569 2.00000 6 -25.6058 2.00000 7 -25.4830 2.00000 8 -25.3973 2.00000 9 -25.1909 2.00000 10 -25.0655 2.00000 11 -25.0331 2.00000 12 -24.9999 2.00000 13 -24.5522 2.00000 14 -24.5512 2.00000 15 -24.4623 2.00000 16 -24.4433 2.00000 17 -24.1959 2.00000 18 -24.1727 2.00000 19 -24.1443 2.00000 20 -24.1253 2.00000 21 -23.9993 2.00000 22 -23.9554 2.00000 23 -23.4680 2.00000 24 -23.4488 2.00000 25 -23.1683 2.00000 26 -23.1548 2.00000 27 -22.1715 2.00000 28 -22.1526 2.00000 29 -21.8623 2.00000 30 -21.8548 2.00000 31 -21.6302 2.00000 32 -21.5436 2.00000 33 -21.2801 2.00000 34 -21.1964 2.00000 35 -20.3670 2.00000 36 -20.3533 2.00000 37 -20.3069 2.00000 38 -20.2669 2.00000 39 -20.1885 2.00000 40 -20.0954 2.00000 41 -14.6917 2.00000 42 -14.3250 2.00000 43 -14.1738 2.00000 44 -14.1552 2.00000 45 -13.7250 2.00000 46 -13.4818 2.00000 47 -13.3307 2.00000 48 -13.2570 2.00000 49 -13.2045 2.00000 50 -12.9232 2.00000 51 -12.9016 2.00000 52 -12.7071 2.00000 53 -12.6334 2.00000 54 -12.5407 2.00000 55 -11.8152 2.00000 56 -11.6971 2.00000 57 -11.6330 2.00000 58 -11.4798 2.00000 59 -11.4430 2.00000 60 -11.4300 2.00000 61 -11.2695 2.00000 62 -11.2332 2.00000 63 -11.1493 2.00000 64 -11.0338 2.00000 65 -10.8699 2.00000 66 -10.8479 2.00000 67 -10.6190 2.00000 68 -10.5759 2.00000 69 -10.5377 2.00000 70 -10.4498 2.00000 71 -10.1616 2.00000 72 -10.1072 2.00000 73 -10.0105 2.00000 74 -9.9734 2.00000 75 -9.9463 2.00000 76 -9.9385 2.00000 77 -9.8951 2.00000 78 -9.7938 2.00000 79 -9.6127 2.00000 80 -9.6100 2.00000 81 -9.5965 2.00000 82 -9.4811 2.00000 83 -9.4789 2.00000 84 -9.4158 2.00000 85 -9.1695 2.00000 86 -8.7074 2.00000 87 -8.6987 2.00000 88 -8.5616 2.00000 89 -8.5383 2.00000 90 -8.4524 2.00000 91 -8.4216 2.00000 92 -8.3194 2.00000 93 -8.2658 2.00000 94 -8.2009 2.00000 95 -8.1861 2.00000 96 -8.1608 2.00000 97 -8.1081 2.00000 98 -8.0399 2.00000 99 -7.9621 2.00000 100 -7.8879 2.00000 101 -7.8364 2.00000 102 -7.7839 2.00000 103 -7.7767 2.00000 104 -7.7134 2.00000 105 -7.7033 2.00000 106 -7.6987 2.00000 107 -7.6351 2.00000 108 -7.6321 2.00000 109 -7.6018 2.00000 110 -7.5767 2.00000 111 -7.5424 2.00000 112 -7.5102 2.00000 113 -7.3993 2.00000 114 -7.2961 2.00000 115 -7.0981 2.00000 116 -6.9461 2.00000 117 -6.8872 2.00000 118 -6.8374 2.00000 119 -6.7397 2.00000 120 -6.7338 2.00000 121 -6.6906 2.00000 122 -6.6817 2.00000 123 -6.6079 2.00000 124 -6.4493 2.00000 125 -6.3279 2.00000 126 -6.1601 2.00000 127 -6.0662 2.00000 128 -6.0661 2.00000 129 -5.9446 2.00000 130 -5.9246 2.00000 131 -5.8956 2.00000 132 -5.8362 2.00000 133 -5.5629 2.00000 134 -5.5119 2.00000 135 -5.2908 2.00000 136 -5.2729 2.00000 137 -4.9891 2.00000 138 -4.9469 2.00000 139 -4.8543 2.00000 140 -4.6918 2.00000 141 -4.5950 2.00000 142 -4.4355 2.00000 143 -4.4302 2.00000 144 -4.3867 2.00000 145 -4.2456 2.00000 146 -4.2189 2.00000 147 -3.9762 2.00000 148 -3.9462 2.00000 149 -3.8246 2.00000 150 -3.8142 2.00000 151 -3.7306 2.00000 152 -3.7264 2.00000 153 -3.4848 2.00000 154 -3.4346 2.00000 155 -2.5114 2.00000 156 -2.4261 2.00000 157 -2.2557 2.00000 158 -2.1754 2.00000 159 -1.9616 1.93587 160 -1.9338 1.71207 161 -1.9205 1.50891 162 -0.8177 0.00000 163 -0.0352 0.00000 164 0.0158 0.00000 165 0.6863 0.00000 166 0.9559 0.00000 167 1.2769 0.00000 168 1.5267 0.00000 169 1.6408 0.00000 170 1.6939 0.00000 171 1.9738 0.00000 172 1.9886 0.00000 173 2.2199 0.00000 174 2.3820 0.00000 175 2.4627 0.00000 176 2.6960 0.00000 177 2.7072 0.00000 178 2.8017 0.00000 179 2.9584 0.00000 180 3.0103 0.00000 181 3.0378 0.00000 182 3.0966 0.00000 183 3.1131 0.00000 184 3.2494 0.00000 185 3.3494 0.00000 186 3.3606 0.00000 187 3.5854 0.00000 188 3.6139 0.00000 189 3.6998 0.00000 190 3.7571 0.00000 191 3.7962 0.00000 192 3.8819 0.00000 193 3.9441 0.00000 194 3.9979 0.00000 195 4.1562 0.00000 196 4.2100 0.00000 197 4.2644 0.00000 198 4.2987 0.00000 199 4.3992 0.00000 200 4.4540 0.00000 201 4.5244 0.00000 202 4.7599 0.00000 203 4.8051 0.00000 204 4.8359 0.00000 205 4.8386 0.00000 206 4.8897 0.00000 207 5.1353 0.00000 208 5.1615 0.00000 209 5.2439 0.00000 210 5.3126 0.00000 211 5.3314 0.00000 212 5.3540 0.00000 213 5.3562 0.00000 214 5.5175 0.00000 215 5.5859 0.00000 216 5.6088 0.00000 217 5.6103 0.00000 218 5.6572 0.00000 219 5.7459 0.00000 220 5.7606 0.00000 221 5.7681 0.00000 222 5.8150 0.00000 223 5.8402 0.00000 224 5.8551 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3386 2.00000 2 -28.3307 2.00000 3 -26.3790 2.00000 4 -26.3748 2.00000 5 -25.6479 2.00000 6 -25.6239 2.00000 7 -25.4553 2.00000 8 -25.4145 2.00000 9 -25.1687 2.00000 10 -25.1047 2.00000 11 -25.0324 2.00000 12 -25.0183 2.00000 13 -24.6066 2.00000 14 -24.5950 2.00000 15 -24.4569 2.00000 16 -24.4474 2.00000 17 -24.1948 2.00000 18 -24.1864 2.00000 19 -24.0780 2.00000 20 -24.0692 2.00000 21 -23.9743 2.00000 22 -23.9399 2.00000 23 -23.4674 2.00000 24 -23.4577 2.00000 25 -23.1629 2.00000 26 -23.1559 2.00000 27 -22.1640 2.00000 28 -22.1537 2.00000 29 -21.8860 2.00000 30 -21.8800 2.00000 31 -21.5893 2.00000 32 -21.5447 2.00000 33 -21.2560 2.00000 34 -21.2173 2.00000 35 -20.3502 2.00000 36 -20.3483 2.00000 37 -20.3197 2.00000 38 -20.2941 2.00000 39 -20.1563 2.00000 40 -20.1109 2.00000 41 -14.6822 2.00000 42 -14.5255 2.00000 43 -14.1696 2.00000 44 -14.1605 2.00000 45 -13.6921 2.00000 46 -13.5761 2.00000 47 -13.3222 2.00000 48 -13.2617 2.00000 49 -13.1350 2.00000 50 -13.0288 2.00000 51 -12.8711 2.00000 52 -12.8329 2.00000 53 -12.5519 2.00000 54 -12.4789 2.00000 55 -11.7924 2.00000 56 -11.7889 2.00000 57 -11.4788 2.00000 58 -11.4628 2.00000 59 -11.3766 2.00000 60 -11.3318 2.00000 61 -11.1816 2.00000 62 -11.1801 2.00000 63 -11.0407 2.00000 64 -11.0133 2.00000 65 -10.8208 2.00000 66 -10.7844 2.00000 67 -10.6942 2.00000 68 -10.6719 2.00000 69 -10.5778 2.00000 70 -10.5174 2.00000 71 -10.1741 2.00000 72 -10.1046 2.00000 73 -9.9615 2.00000 74 -9.9546 2.00000 75 -9.9273 2.00000 76 -9.8847 2.00000 77 -9.8145 2.00000 78 -9.7778 2.00000 79 -9.7259 2.00000 80 -9.6384 2.00000 81 -9.5795 2.00000 82 -9.4928 2.00000 83 -9.4524 2.00000 84 -9.3795 2.00000 85 -9.1423 2.00000 86 -8.8683 2.00000 87 -8.6663 2.00000 88 -8.5742 2.00000 89 -8.5440 2.00000 90 -8.4518 2.00000 91 -8.4278 2.00000 92 -8.3642 2.00000 93 -8.2525 2.00000 94 -8.1946 2.00000 95 -8.1159 2.00000 96 -8.1088 2.00000 97 -8.0686 2.00000 98 -8.0227 2.00000 99 -8.0017 2.00000 100 -7.9686 2.00000 101 -7.9145 2.00000 102 -7.8948 2.00000 103 -7.8055 2.00000 104 -7.7844 2.00000 105 -7.7297 2.00000 106 -7.6738 2.00000 107 -7.6211 2.00000 108 -7.5902 2.00000 109 -7.5711 2.00000 110 -7.5292 2.00000 111 -7.4986 2.00000 112 -7.4942 2.00000 113 -7.4768 2.00000 114 -7.3874 2.00000 115 -7.0234 2.00000 116 -6.9778 2.00000 117 -6.8545 2.00000 118 -6.8491 2.00000 119 -6.7585 2.00000 120 -6.7256 2.00000 121 -6.7076 2.00000 122 -6.6839 2.00000 123 -6.4737 2.00000 124 -6.4263 2.00000 125 -6.2675 2.00000 126 -6.2150 2.00000 127 -6.1644 2.00000 128 -6.1007 2.00000 129 -5.9496 2.00000 130 -5.9421 2.00000 131 -5.9125 2.00000 132 -5.9063 2.00000 133 -5.5934 2.00000 134 -5.5485 2.00000 135 -5.2759 2.00000 136 -5.2571 2.00000 137 -5.0065 2.00000 138 -4.9777 2.00000 139 -4.8544 2.00000 140 -4.7969 2.00000 141 -4.5337 2.00000 142 -4.4648 2.00000 143 -4.3796 2.00000 144 -4.3432 2.00000 145 -4.2719 2.00000 146 -4.2639 2.00000 147 -3.9623 2.00000 148 -3.9588 2.00000 149 -3.8113 2.00000 150 -3.8071 2.00000 151 -3.7434 2.00000 152 -3.7417 2.00000 153 -3.4634 2.00000 154 -3.4364 2.00000 155 -2.4828 2.00000 156 -2.4411 2.00000 157 -2.2324 2.00000 158 -2.1933 2.00000 159 -1.9604 1.93044 160 -1.9463 1.84393 161 -1.5674 0.00000 162 -0.8199 0.00000 163 -0.1287 0.00000 164 0.2688 0.00000 165 0.3729 0.00000 166 0.6596 0.00000 167 1.0924 0.00000 168 1.3613 0.00000 169 1.4260 0.00000 170 1.9935 0.00000 171 2.0404 0.00000 172 2.2583 0.00000 173 2.3147 0.00000 174 2.5564 0.00000 175 2.6034 0.00000 176 2.6764 0.00000 177 2.7416 0.00000 178 2.8143 0.00000 179 3.0157 0.00000 180 3.0289 0.00000 181 3.0720 0.00000 182 3.1886 0.00000 183 3.2168 0.00000 184 3.2708 0.00000 185 3.3477 0.00000 186 3.4489 0.00000 187 3.4564 0.00000 188 3.6193 0.00000 189 3.6701 0.00000 190 3.7521 0.00000 191 3.8005 0.00000 192 3.8322 0.00000 193 4.0088 0.00000 194 4.0255 0.00000 195 4.1466 0.00000 196 4.2975 0.00000 197 4.3294 0.00000 198 4.3690 0.00000 199 4.4567 0.00000 200 4.5499 0.00000 201 4.5614 0.00000 202 4.6140 0.00000 203 4.7130 0.00000 204 4.7408 0.00000 205 4.8162 0.00000 206 4.9465 0.00000 207 5.0156 0.00000 208 5.0702 0.00000 209 5.1208 0.00000 210 5.2437 0.00000 211 5.3212 0.00000 212 5.3976 0.00000 213 5.4092 0.00000 214 5.4590 0.00000 215 5.4893 0.00000 216 5.5615 0.00000 217 5.6166 0.00000 218 5.6782 0.00000 219 5.7162 0.00000 220 5.7338 0.00000 221 5.8438 0.00000 222 5.8884 0.00000 223 5.9509 0.00000 224 5.9784 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3369 2.00000 2 -28.3369 2.00000 3 -26.3770 2.00000 4 -26.3770 2.00000 5 -25.6354 2.00000 6 -25.6354 2.00000 7 -25.4431 2.00000 8 -25.4431 2.00000 9 -25.1119 2.00000 10 -25.1119 2.00000 11 -25.0280 2.00000 12 -25.0280 2.00000 13 -24.5515 2.00000 14 -24.5515 2.00000 15 -24.4529 2.00000 16 -24.4529 2.00000 17 -24.1843 2.00000 18 -24.1843 2.00000 19 -24.1352 2.00000 20 -24.1352 2.00000 21 -23.9742 2.00000 22 -23.9742 2.00000 23 -23.4588 2.00000 24 -23.4588 2.00000 25 -23.1621 2.00000 26 -23.1621 2.00000 27 -22.1628 2.00000 28 -22.1627 2.00000 29 -21.8589 2.00000 30 -21.8588 2.00000 31 -21.5852 2.00000 32 -21.5852 2.00000 33 -21.2416 2.00000 34 -21.2416 2.00000 35 -20.3583 2.00000 36 -20.3581 2.00000 37 -20.2864 2.00000 38 -20.2863 2.00000 39 -20.1416 2.00000 40 -20.1415 2.00000 41 -14.5497 2.00000 42 -14.5497 2.00000 43 -14.1652 2.00000 44 -14.1652 2.00000 45 -13.5261 2.00000 46 -13.5261 2.00000 47 -13.2950 2.00000 48 -13.2950 2.00000 49 -13.0624 2.00000 50 -13.0624 2.00000 51 -12.8590 2.00000 52 -12.8590 2.00000 53 -12.6147 2.00000 54 -12.6147 2.00000 55 -11.6496 2.00000 56 -11.6496 2.00000 57 -11.5863 2.00000 58 -11.5863 2.00000 59 -11.4668 2.00000 60 -11.4668 2.00000 61 -11.2679 2.00000 62 -11.2679 2.00000 63 -11.0303 2.00000 64 -11.0303 2.00000 65 -10.7736 2.00000 66 -10.7736 2.00000 67 -10.6954 2.00000 68 -10.6954 2.00000 69 -10.6160 2.00000 70 -10.6160 2.00000 71 -10.1053 2.00000 72 -10.1053 2.00000 73 -9.9975 2.00000 74 -9.9974 2.00000 75 -9.9246 2.00000 76 -9.9246 2.00000 77 -9.6882 2.00000 78 -9.6882 2.00000 79 -9.6271 2.00000 80 -9.6271 2.00000 81 -9.6222 2.00000 82 -9.6222 2.00000 83 -9.4584 2.00000 84 -9.4583 2.00000 85 -9.0093 2.00000 86 -9.0093 2.00000 87 -8.5916 2.00000 88 -8.5916 2.00000 89 -8.4716 2.00000 90 -8.4716 2.00000 91 -8.3371 2.00000 92 -8.3371 2.00000 93 -8.2896 2.00000 94 -8.2895 2.00000 95 -8.1443 2.00000 96 -8.1443 2.00000 97 -8.0434 2.00000 98 -8.0434 2.00000 99 -7.9371 2.00000 100 -7.9371 2.00000 101 -7.8231 2.00000 102 -7.8231 2.00000 103 -7.7338 2.00000 104 -7.7338 2.00000 105 -7.6633 2.00000 106 -7.6633 2.00000 107 -7.6104 2.00000 108 -7.6104 2.00000 109 -7.5847 2.00000 110 -7.5847 2.00000 111 -7.5432 2.00000 112 -7.5432 2.00000 113 -7.3941 2.00000 114 -7.3941 2.00000 115 -7.0863 2.00000 116 -7.0863 2.00000 117 -6.8643 2.00000 118 -6.8643 2.00000 119 -6.7500 2.00000 120 -6.7500 2.00000 121 -6.6845 2.00000 122 -6.6844 2.00000 123 -6.4855 2.00000 124 -6.4855 2.00000 125 -6.1948 2.00000 126 -6.1948 2.00000 127 -6.1022 2.00000 128 -6.1022 2.00000 129 -5.9356 2.00000 130 -5.9356 2.00000 131 -5.8642 2.00000 132 -5.8642 2.00000 133 -5.5293 2.00000 134 -5.5293 2.00000 135 -5.2924 2.00000 136 -5.2924 2.00000 137 -4.9660 2.00000 138 -4.9659 2.00000 139 -4.7528 2.00000 140 -4.7528 2.00000 141 -4.5121 2.00000 142 -4.5120 2.00000 143 -4.4035 2.00000 144 -4.4035 2.00000 145 -4.2677 2.00000 146 -4.2677 2.00000 147 -3.9576 2.00000 148 -3.9575 2.00000 149 -3.7981 2.00000 150 -3.7980 2.00000 151 -3.7542 2.00000 152 -3.7542 2.00000 153 -3.4555 2.00000 154 -3.4555 2.00000 155 -2.4648 2.00000 156 -2.4648 2.00000 157 -2.2151 2.00000 158 -2.2150 2.00000 159 -1.9505 1.87548 160 -1.9503 1.87427 161 -1.5273 0.00000 162 -1.5273 0.00000 163 0.3763 0.00000 164 0.3763 0.00000 165 0.8312 0.00000 166 0.8312 0.00000 167 1.2665 0.00000 168 1.2665 0.00000 169 1.4702 0.00000 170 1.4702 0.00000 171 1.8209 0.00000 172 1.8209 0.00000 173 2.3716 0.00000 174 2.3716 0.00000 175 2.6119 0.00000 176 2.6119 0.00000 177 2.8058 0.00000 178 2.8058 0.00000 179 3.0038 0.00000 180 3.0038 0.00000 181 3.1060 0.00000 182 3.1060 0.00000 183 3.1923 0.00000 184 3.1923 0.00000 185 3.4307 0.00000 186 3.4307 0.00000 187 3.5811 0.00000 188 3.5811 0.00000 189 3.7228 0.00000 190 3.7228 0.00000 191 3.8722 0.00000 192 3.8722 0.00000 193 4.0866 0.00000 194 4.0866 0.00000 195 4.2576 0.00000 196 4.2576 0.00000 197 4.3425 0.00000 198 4.3425 0.00000 199 4.4631 0.00000 200 4.4631 0.00000 201 4.6253 0.00000 202 4.6254 0.00000 203 4.7526 0.00000 204 4.7527 0.00000 205 4.8327 0.00000 206 4.8328 0.00000 207 5.0049 0.00000 208 5.0049 0.00000 209 5.1610 0.00000 210 5.1610 0.00000 211 5.2356 0.00000 212 5.2357 0.00000 213 5.3648 0.00000 214 5.3649 0.00000 215 5.4781 0.00000 216 5.4781 0.00000 217 5.6043 0.00000 218 5.6044 0.00000 219 5.6758 0.00000 220 5.6760 0.00000 221 5.8041 0.00000 222 5.8041 0.00000 223 5.9113 0.00000 224 5.9113 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3355 2.00000 2 -28.3338 2.00000 3 -26.3774 2.00000 4 -26.3762 2.00000 5 -25.6572 2.00000 6 -25.6086 2.00000 7 -25.4642 2.00000 8 -25.4283 2.00000 9 -25.1266 2.00000 10 -25.1038 2.00000 11 -25.0364 2.00000 12 -25.0343 2.00000 13 -24.6164 2.00000 14 -24.5963 2.00000 15 -24.4524 2.00000 16 -24.4519 2.00000 17 -24.1909 2.00000 18 -24.1874 2.00000 19 -24.0896 2.00000 20 -24.0528 2.00000 21 -23.9771 2.00000 22 -23.9404 2.00000 23 -23.4648 2.00000 24 -23.4601 2.00000 25 -23.1658 2.00000 26 -23.1533 2.00000 27 -22.1611 2.00000 28 -22.1573 2.00000 29 -21.8908 2.00000 30 -21.8787 2.00000 31 -21.5808 2.00000 32 -21.5421 2.00000 33 -21.2701 2.00000 34 -21.2101 2.00000 35 -20.3500 2.00000 36 -20.3493 2.00000 37 -20.3177 2.00000 38 -20.2985 2.00000 39 -20.1494 2.00000 40 -20.1144 2.00000 41 -14.6774 2.00000 42 -14.5391 2.00000 43 -14.1724 2.00000 44 -14.1598 2.00000 45 -13.7383 2.00000 46 -13.3987 2.00000 47 -13.3221 2.00000 48 -13.3136 2.00000 49 -13.1601 2.00000 50 -13.0453 2.00000 51 -12.8751 2.00000 52 -12.8629 2.00000 53 -12.5659 2.00000 54 -12.5281 2.00000 55 -11.7219 2.00000 56 -11.6281 2.00000 57 -11.5453 2.00000 58 -11.5251 2.00000 59 -11.4297 2.00000 60 -11.3353 2.00000 61 -11.1957 2.00000 62 -11.1710 2.00000 63 -11.0112 2.00000 64 -10.9914 2.00000 65 -10.8316 2.00000 66 -10.7731 2.00000 67 -10.6893 2.00000 68 -10.6669 2.00000 69 -10.6213 2.00000 70 -10.5380 2.00000 71 -10.1322 2.00000 72 -10.0710 2.00000 73 -9.9881 2.00000 74 -9.9578 2.00000 75 -9.9260 2.00000 76 -9.8913 2.00000 77 -9.8068 2.00000 78 -9.7493 2.00000 79 -9.7316 2.00000 80 -9.6220 2.00000 81 -9.5720 2.00000 82 -9.5451 2.00000 83 -9.4464 2.00000 84 -9.3577 2.00000 85 -9.0727 2.00000 86 -9.0676 2.00000 87 -8.6745 2.00000 88 -8.5584 2.00000 89 -8.4927 2.00000 90 -8.4783 2.00000 91 -8.4392 2.00000 92 -8.3796 2.00000 93 -8.2461 2.00000 94 -8.1954 2.00000 95 -8.1617 2.00000 96 -8.0860 2.00000 97 -8.0492 2.00000 98 -8.0347 2.00000 99 -7.9965 2.00000 100 -7.9379 2.00000 101 -7.8787 2.00000 102 -7.8299 2.00000 103 -7.7608 2.00000 104 -7.7480 2.00000 105 -7.6834 2.00000 106 -7.6764 2.00000 107 -7.6257 2.00000 108 -7.5983 2.00000 109 -7.5843 2.00000 110 -7.5517 2.00000 111 -7.5039 2.00000 112 -7.4944 2.00000 113 -7.4231 2.00000 114 -7.4231 2.00000 115 -7.1396 2.00000 116 -7.0554 2.00000 117 -6.9217 2.00000 118 -6.8091 2.00000 119 -6.7480 2.00000 120 -6.7461 2.00000 121 -6.6787 2.00000 122 -6.6281 2.00000 123 -6.5078 2.00000 124 -6.3404 2.00000 125 -6.2449 2.00000 126 -6.2349 2.00000 127 -6.1947 2.00000 128 -6.1428 2.00000 129 -5.9553 2.00000 130 -5.9381 2.00000 131 -5.9101 2.00000 132 -5.9018 2.00000 133 -5.6229 2.00000 134 -5.4946 2.00000 135 -5.2722 2.00000 136 -5.2504 2.00000 137 -4.9979 2.00000 138 -4.9810 2.00000 139 -4.8678 2.00000 140 -4.7792 2.00000 141 -4.5052 2.00000 142 -4.4996 2.00000 143 -4.4043 2.00000 144 -4.3366 2.00000 145 -4.2742 2.00000 146 -4.2514 2.00000 147 -3.9693 2.00000 148 -3.9473 2.00000 149 -3.8312 2.00000 150 -3.7894 2.00000 151 -3.7719 2.00000 152 -3.7299 2.00000 153 -3.4517 2.00000 154 -3.4395 2.00000 155 -2.4969 2.00000 156 -2.4383 2.00000 157 -2.2313 2.00000 158 -2.1850 2.00000 159 -1.9548 1.90286 160 -1.9496 1.86948 161 -1.2317 0.00000 162 -1.2317 0.00000 163 -0.1994 0.00000 164 -0.0454 0.00000 165 0.7468 0.00000 166 0.8603 0.00000 167 1.2032 0.00000 168 1.5768 0.00000 169 1.6688 0.00000 170 1.7114 0.00000 171 1.9174 0.00000 172 1.9644 0.00000 173 2.4365 0.00000 174 2.5010 0.00000 175 2.5679 0.00000 176 2.6624 0.00000 177 2.7117 0.00000 178 2.7962 0.00000 179 2.9010 0.00000 180 3.0039 0.00000 181 3.1498 0.00000 182 3.2247 0.00000 183 3.2635 0.00000 184 3.2982 0.00000 185 3.3001 0.00000 186 3.3121 0.00000 187 3.5137 0.00000 188 3.5631 0.00000 189 3.6169 0.00000 190 3.7411 0.00000 191 3.8462 0.00000 192 3.8590 0.00000 193 3.9568 0.00000 194 4.0469 0.00000 195 4.1967 0.00000 196 4.2059 0.00000 197 4.3024 0.00000 198 4.3353 0.00000 199 4.4461 0.00000 200 4.5242 0.00000 201 4.6835 0.00000 202 4.6937 0.00000 203 4.8162 0.00000 204 4.8195 0.00000 205 4.8949 0.00000 206 5.0020 0.00000 207 5.0422 0.00000 208 5.0566 0.00000 209 5.1429 0.00000 210 5.1514 0.00000 211 5.2750 0.00000 212 5.3234 0.00000 213 5.4438 0.00000 214 5.4903 0.00000 215 5.5188 0.00000 216 5.5624 0.00000 217 5.5808 0.00000 218 5.5994 0.00000 219 5.6596 0.00000 220 5.7279 0.00000 221 5.7722 0.00000 222 5.8384 0.00000 223 5.8650 0.00000 224 5.9555 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.001 0.006 -0.004 9.683 30.962 0.001 0.010 -0.007 0.003 0.022 -0.015 0.000 0.001 6.910 0.001 -0.000 10.344 0.001 -0.000 0.002 0.010 0.001 6.911 0.001 0.001 10.346 0.002 -0.001 -0.007 -0.000 0.001 6.910 -0.000 0.002 10.344 0.001 0.003 10.344 0.001 -0.000 14.564 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.566 0.003 -0.004 -0.015 -0.000 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.003 0.001 0.002 0.007 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.009 -0.000 -0.001 -0.001 0.001 -0.004 -0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.009 -0.038 0.025 0.001 0.005 -0.004 0.005 0.003 -0.009 -0.017 0.014 -0.041 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.009 0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.001 0.002 0.003 -0.001 -0.006 -0.038 0.001 0.000 0.097 -0.010 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.025 -0.002 0.002 -0.010 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.018 0.001 0.001 -0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.001 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.017 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.006 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289688 Edisp (eV): -5.15464 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78046.86651 78003.39195-84592.65098 -156.30790 587.85188 -0.67171 Hartree 82797.63583 82988.38337-77061.27631 -56.99058 282.82770 27.16827 E(xc) -1469.00036 -1470.40242 -1471.79718 -0.63177 1.59225 -0.20406 Local ************************157332.51883 188.71216 -797.73512 -37.65891 n-local -843.07628 -838.55925 -852.69630 -1.02626 3.12407 0.88147 augment 204.98640 213.19100 217.10015 1.54416 -4.81613 0.79576 Kinetic 6037.98141 6144.35726 6217.97572 23.69666 -72.79343 10.66033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67344 -6.69468 -5.68043 0.04493 0.08875 -0.05523 ------------------------------------------------------------------------------------- Total 0.32280 -4.17617 -3.76785 -0.95860 0.13997 0.91593 in kB 0.27864 -3.60488 -3.25241 -0.82747 0.12082 0.79063 external pressure = -2.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.459E+01 -.437E+01 0.148E+03 -.374E+01 0.414E+01 -.149E+03 -.905E+00 0.292E+00 0.130E+01 -.505E-03 -.853E-03 0.864E-03 0.459E+01 -.437E+01 0.148E+03 -.374E+01 0.414E+01 -.149E+03 -.905E+00 0.292E+00 0.130E+01 -.621E-03 -.346E-05 0.966E-03 0.563E+01 -.299E+01 -.278E+03 -.570E+01 0.250E+01 0.277E+03 0.138E+00 0.546E+00 0.127E+01 -.117E-04 0.368E-03 0.255E-02 0.563E+01 -.299E+01 -.278E+03 -.570E+01 0.250E+01 0.277E+03 0.138E+00 0.546E+00 0.127E+01 -.120E-04 0.384E-03 0.255E-02 -.166E+01 -.130E+02 -.279E+03 0.156E+01 0.152E+02 0.274E+03 0.166E+00 -.187E+01 0.445E+01 -.194E-02 -.421E-02 0.226E-01 0.227E+01 0.728E+01 0.988E+03 -.370E+01 -.917E+01 -.994E+03 0.142E+01 0.205E+01 0.607E+01 -.310E-02 -.352E-02 0.415E-02 -.166E+01 -.130E+02 -.279E+03 0.156E+01 0.152E+02 0.274E+03 0.166E+00 -.187E+01 0.445E+01 -.192E-02 -.410E-02 0.228E-01 0.227E+01 0.728E+01 0.988E+03 -.370E+01 -.917E+01 -.994E+03 0.142E+01 0.205E+01 0.607E+01 -.323E-02 -.326E-02 -.275E-02 -.188E+03 0.109E+03 -.213E+03 0.224E+03 -.130E+03 0.206E+03 -.359E+02 0.212E+02 0.696E+01 -.276E-02 0.259E-02 0.150E-01 0.208E+03 -.169E+03 0.108E+04 -.239E+03 0.199E+03 -.110E+04 0.314E+02 -.302E+02 0.128E+02 -.213E-02 -.380E-02 -.478E-02 -.188E+03 0.109E+03 -.213E+03 0.224E+03 -.130E+03 0.206E+03 -.359E+02 0.212E+02 0.696E+01 -.276E-02 0.259E-02 0.148E-01 0.208E+03 -.169E+03 0.108E+04 -.239E+03 0.199E+03 -.110E+04 0.314E+02 -.302E+02 0.128E+02 -.530E-02 0.208E-02 -.469E-02 -.253E+02 -.853E+02 -.839E+03 0.279E+02 0.966E+02 0.874E+03 -.252E+01 -.111E+02 -.342E+02 0.510E-02 -.452E-02 0.697E-02 0.489E+01 0.215E+03 0.127E+04 -.624E+01 -.253E+03 -.131E+04 0.138E+01 0.379E+02 0.379E+02 -.181E-02 -.837E-02 -.552E-02 -.253E+02 -.853E+02 -.839E+03 0.279E+02 0.966E+02 0.874E+03 -.252E+01 -.111E+02 -.342E+02 0.508E-02 -.445E-02 0.704E-02 0.489E+01 0.215E+03 0.127E+04 -.624E+01 -.253E+03 -.131E+04 0.138E+01 0.379E+02 0.379E+02 -.187E-02 -.291E-02 -.239E-02 -.670E+01 -.200E+03 0.608E+02 0.826E+01 0.239E+03 -.917E+02 -.158E+01 -.390E+02 0.310E+02 -.236E-03 0.852E-02 0.186E-01 0.525E+02 0.115E+03 0.504E+03 -.585E+02 -.129E+03 -.474E+03 0.590E+01 0.141E+02 -.298E+02 -.721E-02 -.804E-02 0.629E-02 -.670E+01 -.200E+03 0.608E+02 0.826E+01 0.239E+03 -.917E+02 -.158E+01 -.390E+02 0.310E+02 -.218E-03 0.890E-02 0.186E-01 0.525E+02 0.115E+03 0.504E+03 -.585E+02 -.129E+03 -.474E+03 0.590E+01 0.141E+02 -.298E+02 -.665E-02 -.471E-02 -.115E-03 0.177E+03 0.130E+03 -.196E+03 -.209E+03 -.156E+03 0.186E+03 0.326E+02 0.258E+02 0.966E+01 0.151E-02 0.663E-02 0.189E-01 -.251E+03 -.895E+02 0.103E+04 0.288E+03 0.107E+03 -.103E+04 -.366E+02 -.178E+02 0.640E+01 0.863E-02 0.156E-02 -.829E-03 0.177E+03 0.130E+03 -.196E+03 -.209E+03 -.156E+03 0.186E+03 0.326E+02 0.258E+02 0.966E+01 0.153E-02 0.660E-02 0.192E-01 -.251E+03 -.895E+02 0.103E+04 0.288E+03 0.107E+03 -.103E+04 -.366E+02 -.178E+02 0.640E+01 0.488E-02 -.181E-02 -.193E-02 -.244E+02 -.243E+02 0.238E+03 0.156E+02 0.277E+02 -.277E+03 0.883E+01 -.350E+01 0.395E+02 0.244E-02 0.108E-02 0.800E-02 0.272E+02 0.368E+02 0.562E+03 -.220E+02 -.472E+02 -.534E+03 -.522E+01 0.105E+02 -.281E+02 0.568E-02 -.122E-01 -.394E-02 -.244E+02 -.243E+02 0.238E+03 0.156E+02 0.277E+02 -.277E+03 0.883E+01 -.350E+01 0.395E+02 0.258E-02 0.190E-02 0.744E-02 0.272E+02 0.368E+02 0.562E+03 -.220E+02 -.472E+02 -.534E+03 -.522E+01 0.105E+02 -.281E+02 0.366E-02 -.810E-02 -.334E-02 -.296E+02 0.423E+02 0.741E+02 0.670E+02 -.621E+02 -.699E+02 -.373E+02 0.197E+02 -.429E+01 -.212E-02 0.501E-02 0.131E-01 0.539E+02 -.573E+02 0.786E+03 -.806E+02 0.696E+02 -.778E+03 0.268E+02 -.122E+02 -.769E+01 0.116E-02 0.941E-02 -.146E-02 -.296E+02 0.423E+02 0.741E+02 0.670E+02 -.621E+02 -.699E+02 -.373E+02 0.197E+02 -.429E+01 -.212E-02 0.428E-02 0.131E-01 0.539E+02 -.573E+02 0.786E+03 -.806E+02 0.696E+02 -.778E+03 0.268E+02 -.122E+02 -.769E+01 -.697E-03 0.353E-02 -.938E-03 0.417E+02 -.199E+02 0.208E+03 -.632E+02 0.369E+02 -.183E+03 0.216E+02 -.171E+02 -.255E+02 -.564E-02 0.249E-04 0.934E-02 -.472E+02 -.510E+01 0.496E+03 0.334E+02 -.115E+02 -.471E+03 0.139E+02 0.166E+02 -.250E+02 0.287E-03 -.147E-03 0.617E-02 0.417E+02 -.199E+02 0.208E+03 -.632E+02 0.369E+02 -.183E+03 0.216E+02 -.171E+02 -.255E+02 -.559E-02 0.575E-03 0.115E-01 -.472E+02 -.511E+01 0.496E+03 0.334E+02 -.115E+02 -.471E+03 0.139E+02 0.166E+02 -.250E+02 -.919E-03 0.116E-03 0.380E-02 0.568E+01 -.407E+01 -.751E+03 -.224E+02 0.717E+01 0.778E+03 0.168E+02 -.317E+01 -.272E+02 -.349E-02 0.460E-02 0.956E-02 -.272E+01 -.397E+00 -.108E+04 -.692E+01 0.301E+02 0.110E+04 0.954E+01 -.297E+02 -.213E+02 0.653E-02 -.791E-02 -.129E-02 0.568E+01 -.407E+01 -.751E+03 -.224E+02 0.717E+01 0.778E+03 0.168E+02 -.317E+01 -.272E+02 -.348E-02 0.467E-02 0.956E-02 -.272E+01 -.397E+00 -.108E+04 -.692E+01 0.301E+02 0.110E+04 0.954E+01 -.297E+02 -.213E+02 0.653E-02 -.790E-02 -.126E-02 0.947E+01 -.442E+01 -.780E+03 0.510E+01 0.742E+01 0.810E+03 -.147E+02 -.314E+01 -.293E+02 -.305E-02 0.254E-02 0.205E-01 -.302E+02 0.476E+01 -.105E+04 0.653E+02 0.661E+01 0.105E+04 -.351E+02 -.114E+02 -.286E+01 -.938E-03 0.486E-02 0.120E-01 0.947E+01 -.442E+01 -.780E+03 0.510E+01 0.742E+01 0.810E+03 -.147E+02 -.314E+01 -.293E+02 -.305E-02 0.247E-02 0.206E-01 -.302E+02 0.476E+01 -.105E+04 0.653E+02 0.661E+01 0.105E+04 -.351E+02 -.114E+02 -.286E+01 -.959E-03 0.485E-02 0.120E-01 0.911E+01 -.509E+02 -.108E+04 -.606E+01 0.704E+02 0.104E+04 -.307E+01 -.195E+02 0.381E+02 0.935E-02 -.293E-02 0.572E-02 0.108E+02 0.407E+01 -.452E+03 -.113E+02 -.146E+00 0.482E+03 0.353E+00 -.385E+01 -.295E+02 0.133E-02 -.227E-02 0.758E-02 0.911E+01 -.509E+02 -.108E+04 -.606E+01 0.704E+02 0.104E+04 -.307E+01 -.195E+02 0.381E+02 0.933E-02 -.295E-02 0.572E-02 0.108E+02 0.407E+01 -.452E+03 -.113E+02 -.146E+00 0.482E+03 0.353E+00 -.385E+01 -.295E+02 0.133E-02 -.236E-02 0.741E-02 0.112E+02 -.427E+02 -.313E+02 -.134E+02 0.479E+02 0.373E+02 0.229E+01 -.518E+01 -.598E+01 -.101E-03 0.474E-03 0.259E-02 0.795E+00 0.183E+02 0.174E+03 0.125E+01 -.216E+02 -.179E+03 -.205E+01 0.316E+01 0.532E+01 -.145E-03 -.235E-03 0.486E-03 0.112E+02 -.427E+02 -.313E+02 -.134E+02 0.479E+02 0.373E+02 0.229E+01 -.518E+01 -.598E+01 -.903E-04 0.530E-03 0.251E-02 0.796E+00 0.183E+02 0.174E+03 0.125E+01 -.216E+02 -.179E+03 -.205E+01 0.316E+01 0.532E+01 -.974E-03 0.859E-03 0.111E-02 -.479E+02 0.367E+02 0.157E+01 0.535E+02 -.418E+02 0.160E+01 -.557E+01 0.515E+01 -.315E+01 0.251E-03 -.257E-03 0.172E-02 0.345E+02 -.212E+02 0.123E+03 -.391E+02 0.260E+02 -.125E+03 0.456E+01 -.483E+01 0.177E+01 -.121E-03 -.485E-03 0.423E-04 -.479E+02 0.367E+02 0.157E+01 0.535E+02 -.418E+02 0.160E+01 -.557E+01 0.515E+01 -.315E+01 0.273E-03 -.121E-03 0.169E-02 0.345E+02 -.212E+02 0.123E+03 -.391E+02 0.260E+02 -.125E+03 0.456E+01 -.483E+01 0.177E+01 -.334E-03 0.290E-03 -.361E-03 0.639E+02 0.308E+02 0.542E+02 -.708E+02 -.341E+02 -.574E+02 0.693E+01 0.338E+01 0.317E+01 0.586E-04 0.249E-03 0.126E-02 -.379E+02 -.206E+02 0.117E+03 0.443E+02 0.240E+02 -.116E+03 -.641E+01 -.340E+01 -.666E+00 0.477E-03 0.720E-03 -.480E-03 0.639E+02 0.308E+02 0.542E+02 -.708E+02 -.341E+02 -.574E+02 0.693E+01 0.338E+01 0.317E+01 0.813E-04 0.912E-04 0.127E-02 -.379E+02 -.206E+02 0.117E+03 0.443E+02 0.240E+02 -.116E+03 -.641E+01 -.340E+01 -.666E+00 -.207E-04 -.110E-03 -.195E-04 0.218E+02 -.576E+02 -.144E+02 -.237E+02 0.652E+02 0.174E+02 0.188E+01 -.754E+01 -.298E+01 0.471E-04 0.273E-03 0.216E-02 -.126E+02 0.291E+02 0.194E+03 0.135E+02 -.352E+02 -.199E+03 -.967E+00 0.604E+01 0.465E+01 0.418E-03 0.144E-02 -.443E-03 0.218E+02 -.576E+02 -.144E+02 -.237E+02 0.652E+02 0.174E+02 0.188E+01 -.754E+01 -.298E+01 0.551E-04 0.199E-03 0.222E-02 -.126E+02 0.291E+02 0.194E+03 0.135E+02 -.352E+02 -.199E+03 -.967E+00 0.604E+01 0.465E+01 -.290E-04 -.863E-04 -.455E-03 -.681E+02 -.144E+01 0.552E+02 0.757E+02 0.735E+00 -.565E+02 -.768E+01 0.675E+00 0.124E+01 -.504E-03 -.302E-03 0.104E-02 0.118E+01 -.464E+01 0.158E+03 -.432E+01 0.524E+01 -.163E+03 0.317E+01 -.632E+00 0.492E+01 0.814E-03 -.161E-03 0.736E-03 -.681E+02 -.144E+01 0.552E+02 0.757E+02 0.735E+00 -.565E+02 -.768E+01 0.675E+00 0.124E+01 -.372E-03 -.193E-03 0.139E-02 0.118E+01 -.464E+01 0.158E+03 -.432E+01 0.524E+01 -.163E+03 0.317E+01 -.632E+00 0.492E+01 0.441E-04 -.690E-04 -.282E-03 0.281E+02 0.365E+02 0.846E+02 -.304E+02 -.412E+02 -.885E+02 0.234E+01 0.465E+01 0.404E+01 -.916E-04 0.163E-03 0.530E-03 -.591E+02 -.400E+02 0.105E+03 0.657E+02 0.443E+02 -.106E+03 -.662E+01 -.435E+01 0.112E+01 0.331E-03 0.375E-03 0.201E-03 0.281E+02 0.365E+02 0.846E+02 -.304E+02 -.412E+02 -.885E+02 0.234E+01 0.465E+01 0.404E+01 -.143E-03 0.607E-04 0.108E-02 -.591E+02 -.400E+02 0.105E+03 0.657E+02 0.443E+02 -.106E+03 -.662E+01 -.435E+01 0.112E+01 0.292E-03 0.242E-03 -.711E-04 0.287E+01 -.154E+02 -.445E+02 -.396E+01 0.193E+02 0.392E+02 0.108E+01 -.382E+01 0.538E+01 -.341E-03 -.291E-03 0.300E-02 0.207E+02 0.783E+02 -.181E+03 -.225E+02 -.865E+02 0.181E+03 0.188E+01 0.810E+01 -.492E+00 0.504E-03 0.894E-04 0.300E-03 0.287E+01 -.154E+02 -.445E+02 -.396E+01 0.193E+02 0.392E+02 0.108E+01 -.382E+01 0.538E+01 -.341E-03 -.277E-03 0.298E-02 0.207E+02 0.783E+02 -.181E+03 -.225E+02 -.865E+02 0.181E+03 0.188E+01 0.810E+01 -.492E+00 0.504E-03 0.882E-04 0.304E-03 -.481E+02 0.175E+02 -.101E+03 0.537E+02 -.215E+02 0.994E+02 -.577E+01 0.417E+01 0.147E+01 -.802E-04 -.117E-03 0.216E-02 -.424E+02 0.262E+01 -.128E+03 0.478E+02 -.211E+01 0.124E+03 -.529E+01 -.474E+00 0.451E+01 -.273E-03 -.611E-03 0.139E-02 -.481E+02 0.175E+02 -.101E+03 0.537E+02 -.215E+02 0.994E+02 -.577E+01 0.417E+01 0.147E+01 -.813E-04 -.103E-03 0.216E-02 -.424E+02 0.262E+01 -.128E+03 0.478E+02 -.211E+01 0.124E+03 -.529E+01 -.474E+00 0.451E+01 -.273E-03 -.607E-03 0.139E-02 0.457E+02 0.203E+02 -.106E+03 -.516E+02 -.245E+02 0.105E+03 0.594E+01 0.417E+01 0.153E+01 0.343E-03 0.389E-03 0.263E-02 0.681E+02 -.197E+02 -.222E+03 -.750E+02 0.216E+02 0.226E+03 0.696E+01 -.181E+01 -.414E+01 0.357E-03 0.531E-04 0.899E-04 0.457E+02 0.203E+02 -.106E+03 -.516E+02 -.245E+02 0.105E+03 0.594E+01 0.417E+01 0.153E+01 0.340E-03 0.374E-03 0.263E-02 0.681E+02 -.197E+02 -.222E+03 -.750E+02 0.216E+02 0.226E+03 0.696E+01 -.181E+01 -.414E+01 0.355E-03 0.524E-04 0.875E-04 -.250E+01 -.232E+02 -.494E+02 0.358E+01 0.278E+02 0.437E+02 -.114E+01 -.452E+01 0.560E+01 0.128E-03 0.228E-03 0.307E-02 0.526E+01 0.459E+02 -.127E+03 -.689E+01 -.516E+02 0.123E+03 0.163E+01 0.567E+01 0.405E+01 -.292E-03 -.424E-03 0.878E-03 -.250E+01 -.232E+02 -.494E+02 0.358E+01 0.278E+02 0.437E+02 -.114E+01 -.452E+01 0.560E+01 0.128E-03 0.216E-03 0.308E-02 0.526E+01 0.459E+02 -.127E+03 -.689E+01 -.516E+02 0.123E+03 0.163E+01 0.567E+01 0.405E+01 -.294E-03 -.424E-03 0.871E-03 0.695E+02 -.445E+01 -.232E+03 -.762E+02 0.466E+01 0.236E+03 0.665E+01 -.175E+00 -.490E+01 0.486E-03 -.105E-03 -.514E-05 0.384E+02 -.175E+00 -.807E+00 -.447E+02 -.801E-01 -.418E+01 0.630E+01 0.229E+00 0.500E+01 0.552E-03 0.871E-04 0.284E-02 0.695E+02 -.445E+01 -.232E+03 -.762E+02 0.466E+01 0.236E+03 0.665E+01 -.175E+00 -.490E+01 0.483E-03 -.106E-03 -.385E-05 0.384E+02 -.175E+00 -.807E+00 -.447E+02 -.801E-01 -.418E+01 0.630E+01 0.229E+00 0.500E+01 0.558E-03 0.679E-04 0.281E-02 -.629E+02 0.289E+02 -.229E+03 0.693E+02 -.323E+02 0.233E+03 -.632E+01 0.345E+01 -.420E+01 -.374E-03 0.498E-03 -.662E-03 -.309E+02 0.148E+02 -.166E+02 0.372E+02 -.168E+02 0.127E+02 -.625E+01 0.198E+01 0.379E+01 -.649E-04 0.430E-04 0.259E-02 -.629E+02 0.289E+02 -.229E+03 0.693E+02 -.323E+02 0.233E+03 -.632E+01 0.345E+01 -.420E+01 -.375E-03 0.501E-03 -.664E-03 -.309E+02 0.148E+02 -.166E+02 0.372E+02 -.168E+02 0.127E+02 -.625E+01 0.198E+01 0.379E+01 -.624E-04 0.550E-04 0.263E-02 ----------------------------------------------------------------------------------------------- 0.921E+01 0.816E+02 0.764E+02 -.334E-12 -.377E-12 -.278E-11 -.921E+01 -.816E+02 -.767E+02 0.469E-02 -.761E-02 0.386E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08186 -0.10478 15.09978 -0.039700 0.059483 0.024682 3.52338 4.84551 15.09978 -0.039700 0.059483 0.024682 6.79421 9.11319 21.19265 0.072410 0.034010 -0.018222 3.18897 4.16289 21.19265 0.072410 0.034010 -0.018222 3.15100 8.07608 18.85309 0.087829 0.346138 -0.254581 3.86687 1.68556 12.54089 -0.022646 0.163778 -0.062354 6.75623 3.12578 18.85309 0.087829 0.346138 -0.254581 0.26164 6.63585 12.54089 -0.022646 0.163778 -0.062354 0.78949 2.30797 18.73311 -0.011626 -0.018413 -0.075341 6.42629 7.67373 12.37999 0.113213 -0.077278 0.027591 4.39473 7.25827 18.73311 -0.011626 -0.018413 -0.075341 2.82106 2.72343 12.37999 0.113213 -0.077278 0.027591 3.10516 8.62049 20.29600 0.085778 0.098700 0.003871 3.82746 0.64585 11.53908 0.019632 0.024082 0.048257 6.71040 3.67019 20.29600 0.085778 0.098700 0.003871 0.22222 5.59614 11.53908 0.019632 0.024082 0.048257 3.15073 9.20668 17.93917 -0.025980 -0.236407 0.114501 3.64606 1.03642 13.95416 -0.013948 -0.002410 0.036445 6.75596 4.25639 17.93917 -0.025980 -0.236407 0.114501 0.04083 5.98671 13.95416 -0.013948 -0.002410 0.036445 1.97730 7.16935 18.69213 -0.049116 -0.109979 0.067770 5.22057 2.35636 12.63037 -0.088255 -0.045394 0.054538 5.58254 2.21905 18.69213 -0.049116 -0.109979 0.067770 1.61534 7.30665 12.63037 -0.088255 -0.045394 0.054538 1.39175 0.78651 16.35477 -0.030483 -0.054983 0.019892 5.36624 8.95119 14.34817 0.027741 0.136281 0.031606 4.99699 5.73680 16.35477 -0.030483 -0.054983 0.019892 1.76100 4.00089 14.34817 0.027741 0.136281 0.031606 2.25161 4.90859 16.91509 0.043766 -0.126544 -0.035855 4.84969 4.82262 13.62898 0.130458 0.059022 -0.001253 5.85684 -0.04170 16.91509 0.043766 -0.126544 -0.035855 1.24446 9.77292 13.62898 0.130458 0.059022 -0.001253 0.56218 7.86422 15.75189 0.109156 -0.107523 -0.036060 6.64624 1.95008 14.71678 0.074370 0.038901 0.077129 4.16741 2.91393 15.75189 0.109156 -0.107523 -0.036060 3.04100 6.90037 14.71678 0.074370 0.038901 0.077129 1.13685 0.55972 20.61599 0.099090 -0.069359 -0.110431 1.22368 8.05346 22.00647 -0.104202 0.004160 0.029437 4.74209 5.51002 20.61599 0.099090 -0.069359 -0.110431 4.82891 3.10316 22.00647 -0.104202 0.004160 0.029437 1.61908 5.36485 20.64805 -0.081414 -0.139464 0.034197 1.95484 2.69034 22.08745 -0.067241 -0.043130 -0.009284 5.22431 0.41456 20.64805 -0.081414 -0.139464 0.034197 5.56007 7.64064 22.08745 -0.067241 -0.043130 -0.009284 3.19625 5.26146 23.09403 -0.004076 -0.086655 -0.032560 3.25030 3.07954 19.50228 -0.156749 0.085431 0.019841 6.80148 0.31116 23.09403 -0.004076 -0.086655 -0.032560 6.85553 8.02984 19.50228 -0.156749 0.085431 0.019841 1.12826 1.38517 17.07995 0.001263 -0.003816 -0.035943 5.69158 8.46382 13.50992 -0.002992 -0.109783 -0.082629 4.73349 6.33546 17.07995 0.001263 -0.003816 -0.035943 2.08634 3.51353 13.50992 -0.002992 -0.109783 -0.082629 2.04948 0.18017 16.75178 -0.004386 0.021281 -0.000332 4.70220 9.66707 14.07480 0.031541 -0.049368 -0.006564 5.65472 5.13047 16.75178 -0.004386 0.021281 -0.000332 1.09696 4.71678 14.07480 0.031541 -0.049368 -0.006564 1.42507 4.53559 16.55140 0.017516 0.008116 0.004583 5.73734 5.27674 13.71766 -0.083970 0.007747 0.052560 5.03030 9.48588 16.55140 0.017516 0.008116 0.004583 2.13211 0.32644 13.71766 -0.083970 0.007747 0.052560 2.01076 5.79014 17.25679 -0.066718 0.117446 -0.007321 4.98912 4.03653 13.03886 -0.052236 -0.081839 -0.014450 5.61599 0.83985 17.25679 -0.066718 0.117446 -0.007321 1.38389 8.98683 13.03886 -0.052236 -0.081839 -0.014450 1.53552 7.77747 15.58929 -0.150795 -0.000895 -0.050522 6.09108 2.07382 13.84643 0.005888 -0.045521 -0.077905 5.14075 2.82718 15.58929 -0.150795 -0.000895 -0.050522 2.48585 7.02411 13.84643 0.005888 -0.045521 -0.077905 0.22012 7.14409 15.10890 -0.005885 0.058908 0.066891 0.24898 2.48773 14.56952 -0.053588 -0.059850 0.017791 3.82536 2.19380 15.10890 -0.005885 0.058908 0.066891 3.85421 7.43802 14.56952 -0.053588 -0.059850 0.017791 0.97940 1.13936 19.79339 -0.025290 0.024817 0.040131 1.00990 7.10374 22.05515 0.024553 -0.124130 -0.082274 4.58463 6.08965 19.79339 -0.025290 0.024817 0.040131 4.61513 2.15344 22.05515 0.024553 -0.124130 -0.082274 1.93094 9.88378 20.40131 -0.101657 0.142790 -0.032324 1.98392 8.10907 21.34252 0.044041 0.019056 0.155548 5.53617 4.93349 20.40131 -0.101657 0.142790 -0.032324 5.58915 3.15878 21.34252 0.044041 0.019056 0.155548 0.82068 4.80581 20.42334 0.016731 0.032686 0.094179 1.13210 2.89806 22.56645 0.055167 0.023829 -0.043839 4.42592 -0.14448 20.42334 0.016731 0.032686 0.094179 4.73734 7.84835 22.56645 0.055167 0.023829 -0.043839 1.76839 5.98116 19.87088 -0.046065 0.033791 -0.038961 1.70524 1.89578 21.52016 0.026097 0.052610 0.063704 5.37363 1.03086 19.87088 -0.046065 0.033791 -0.038961 5.31048 6.84607 21.52016 0.026097 0.052610 0.063704 2.42159 5.26487 23.68815 0.019670 0.024934 -0.037249 2.48478 3.05012 18.88275 0.035601 -0.005712 0.042045 6.02683 0.31458 23.68815 0.019670 0.024934 -0.037249 6.09001 8.00041 18.88275 0.035601 -0.005712 0.042045 0.31285 -0.09764 23.60800 0.094519 -0.040950 0.061869 0.46428 7.77172 19.00271 0.052984 0.021406 -0.042803 3.91809 4.85266 23.60800 0.094519 -0.040950 0.061869 4.06951 2.82142 19.00271 0.052984 0.021406 -0.042803 ----------------------------------------------------------------------------------- total drift: 0.001301 -0.001025 -0.003476 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2573791028 eV energy without entropy= -504.2366245369 energy(sigma->0) = -504.24700182 d Force = 0.3344914E-02[ 0.274E-03, 0.642E-02] d Energy = 0.3334233E-02 0.107E-04 d Force = 0.7647223E+01[ 0.767E+01, 0.762E+01] d Ewald = 0.7647249E+01-0.263E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4985122E-02 (-0.9425380E+00) number of electron 319.9999977 magnetization augmentation part 24.2633850 magnetization free energy = -0.499107737300E+03 energy without entropy= -0.499088087859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1969293E-01 (-0.1996742E-01) number of electron 319.9999977 magnetization augmentation part 24.2374979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 0.9696 free energy = -0.499127430227E+03 energy without entropy= -0.499105876656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8363629E-02 (-0.1294680E-02) number of electron 319.9999977 magnetization augmentation part 24.3090409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 1.2025 0.2932 free energy = -0.499135793856E+03 energy without entropy= -0.499129833714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1104383E-01 (-0.6811738E-03) number of electron 319.9999977 magnetization augmentation part 24.2455519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 1.8858 0.9895 0.2322 free energy = -0.499124750029E+03 energy without entropy= -0.499103184680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7406904E-03 (-0.2481150E-03) number of electron 319.9999977 magnetization augmentation part 24.2618278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.0839 0.9156 0.9156 0.2302 free energy = -0.499124009339E+03 energy without entropy= -0.499103876896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3510493E-03 (-0.4187510E-03) number of electron 319.9999977 magnetization augmentation part 24.2577998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 2.1796 1.0038 1.0038 0.2310 0.1534 free energy = -0.499124360388E+03 energy without entropy= -0.499104015912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3463768E-03 (-0.3036131E-03) number of electron 319.9999977 magnetization augmentation part 24.2576808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 2.2578 1.0840 1.0840 0.7625 0.2301 0.1418 free energy = -0.499124014011E+03 energy without entropy= -0.499103397316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5211372E-05 (-0.6391492E-05) number of electron 319.9999977 magnetization augmentation part 24.2576808 magnetization free energy = -0.499124008800E+03 energy without entropy= -0.499103521210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5932 2 -41.5932 3 -44.6240 4 -44.6240 5 -99.9009 6 -96.0556 7 -99.9009 8 -96.0558 9 -79.6394 10 -75.7765 11 -79.6394 12 -75.7768 13 -79.8560 14 -75.4169 15 -79.8560 16 -75.4167 17 -79.2455 18 -76.1761 19 -79.2455 20 -76.1763 21 -79.6511 22 -75.9899 23 -79.6511 24 -75.9897 25 -78.4055 26 -77.0804 27 -78.4055 28 -77.0804 29 -78.7182 30 -76.5795 31 -78.7182 32 -76.5795 33 -77.4207 34 -77.4426 35 -77.4207 36 -77.4426 37 -80.6253 38 -80.7271 39 -80.6253 40 -80.7271 41 -80.4804 42 -80.8904 43 -80.4804 44 -80.8904 45 -81.7002 46 -79.8665 47 -81.7002 48 -79.8665 49 -42.3204 50 -39.7743 51 -42.3204 52 -39.7742 53 -42.1532 54 -40.0575 55 -42.1532 56 -40.0575 57 -42.4681 58 -39.8049 59 -42.4681 60 -39.8049 61 -42.4759 62 -39.8412 63 -42.4759 64 -39.8413 65 -41.1565 66 -39.7551 67 -41.1565 68 -39.7553 69 -40.2174 70 -41.1288 71 -40.2173 72 -41.1289 73 -43.3823 74 -44.6056 75 -43.3823 76 -44.6056 77 -43.9132 78 -43.7246 79 -43.9132 80 -43.7246 81 -43.7113 82 -44.8970 83 -43.7113 84 -44.8970 85 -43.5646 86 -43.8256 87 -43.5646 88 -43.8256 89 -45.5177 90 -43.2972 91 -45.5177 92 -43.2972 93 -45.3826 94 -43.0606 95 -45.3826 96 -43.0606 E-fermi : -1.8977 XC(G=0): -4.3493 alpha+bet : -3.1374 Fermi energy: -1.8977205894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3519 2.00000 2 -28.3363 2.00000 3 -26.3686 2.00000 4 -26.3601 2.00000 5 -25.6557 2.00000 6 -25.6037 2.00000 7 -25.4825 2.00000 8 -25.3957 2.00000 9 -25.1949 2.00000 10 -25.0827 2.00000 11 -25.0320 2.00000 12 -25.0045 2.00000 13 -24.5419 2.00000 14 -24.5384 2.00000 15 -24.4664 2.00000 16 -24.4477 2.00000 17 -24.1847 2.00000 18 -24.1724 2.00000 19 -24.1619 2.00000 20 -24.1349 2.00000 21 -24.0008 2.00000 22 -23.9321 2.00000 23 -23.4456 2.00000 24 -23.4274 2.00000 25 -23.1460 2.00000 26 -23.1331 2.00000 27 -22.1757 2.00000 28 -22.1594 2.00000 29 -21.8502 2.00000 30 -21.8454 2.00000 31 -21.6201 2.00000 32 -21.5339 2.00000 33 -21.2624 2.00000 34 -21.1793 2.00000 35 -20.3870 2.00000 36 -20.3636 2.00000 37 -20.3259 2.00000 38 -20.2914 2.00000 39 -20.1410 2.00000 40 -20.0533 2.00000 41 -14.6762 2.00000 42 -14.3021 2.00000 43 -14.1678 2.00000 44 -14.1492 2.00000 45 -13.7297 2.00000 46 -13.4826 2.00000 47 -13.3084 2.00000 48 -13.2481 2.00000 49 -13.1876 2.00000 50 -12.9248 2.00000 51 -12.9022 2.00000 52 -12.6936 2.00000 53 -12.6414 2.00000 54 -12.5357 2.00000 55 -11.8047 2.00000 56 -11.6878 2.00000 57 -11.6242 2.00000 58 -11.4734 2.00000 59 -11.4253 2.00000 60 -11.4200 2.00000 61 -11.2590 2.00000 62 -11.2275 2.00000 63 -11.1422 2.00000 64 -11.0266 2.00000 65 -10.8629 2.00000 66 -10.8332 2.00000 67 -10.6058 2.00000 68 -10.5610 2.00000 69 -10.5323 2.00000 70 -10.4369 2.00000 71 -10.1543 2.00000 72 -10.1034 2.00000 73 -9.9990 2.00000 74 -9.9584 2.00000 75 -9.9351 2.00000 76 -9.9321 2.00000 77 -9.8986 2.00000 78 -9.7741 2.00000 79 -9.6029 2.00000 80 -9.6004 2.00000 81 -9.5875 2.00000 82 -9.4756 2.00000 83 -9.4722 2.00000 84 -9.4113 2.00000 85 -9.1523 2.00000 86 -8.6976 2.00000 87 -8.6831 2.00000 88 -8.5495 2.00000 89 -8.5267 2.00000 90 -8.4457 2.00000 91 -8.4065 2.00000 92 -8.3104 2.00000 93 -8.2619 2.00000 94 -8.1963 2.00000 95 -8.1863 2.00000 96 -8.1556 2.00000 97 -8.1021 2.00000 98 -8.0390 2.00000 99 -7.9649 2.00000 100 -7.8816 2.00000 101 -7.8341 2.00000 102 -7.7762 2.00000 103 -7.7711 2.00000 104 -7.7079 2.00000 105 -7.7057 2.00000 106 -7.6949 2.00000 107 -7.6333 2.00000 108 -7.6235 2.00000 109 -7.6003 2.00000 110 -7.5744 2.00000 111 -7.5352 2.00000 112 -7.5107 2.00000 113 -7.3928 2.00000 114 -7.2844 2.00000 115 -7.0925 2.00000 116 -6.9392 2.00000 117 -6.8755 2.00000 118 -6.8251 2.00000 119 -6.7323 2.00000 120 -6.7268 2.00000 121 -6.6739 2.00000 122 -6.6716 2.00000 123 -6.5880 2.00000 124 -6.4436 2.00000 125 -6.3185 2.00000 126 -6.1441 2.00000 127 -6.0535 2.00000 128 -6.0479 2.00000 129 -5.9524 2.00000 130 -5.9270 2.00000 131 -5.8974 2.00000 132 -5.8405 2.00000 133 -5.5573 2.00000 134 -5.5053 2.00000 135 -5.2736 2.00000 136 -5.2568 2.00000 137 -4.9850 2.00000 138 -4.9383 2.00000 139 -4.8439 2.00000 140 -4.6891 2.00000 141 -4.5845 2.00000 142 -4.4240 2.00000 143 -4.4221 2.00000 144 -4.3710 2.00000 145 -4.2380 2.00000 146 -4.2066 2.00000 147 -3.9772 2.00000 148 -3.9456 2.00000 149 -3.8307 2.00000 150 -3.8181 2.00000 151 -3.7276 2.00000 152 -3.7166 2.00000 153 -3.4777 2.00000 154 -3.4254 2.00000 155 -2.5094 2.00000 156 -2.4257 2.00000 157 -2.2447 2.00000 158 -2.1677 2.00000 159 -1.9640 1.93931 160 -1.9355 1.71500 161 -1.9194 1.46040 162 -0.8172 0.00000 163 -0.0355 0.00000 164 0.0164 0.00000 165 0.6844 0.00000 166 0.9583 0.00000 167 1.2795 0.00000 168 1.5280 0.00000 169 1.6384 0.00000 170 1.6916 0.00000 171 1.9858 0.00000 172 2.0024 0.00000 173 2.2334 0.00000 174 2.3856 0.00000 175 2.4598 0.00000 176 2.7014 0.00000 177 2.7082 0.00000 178 2.8090 0.00000 179 2.9618 0.00000 180 3.0387 0.00000 181 3.0556 0.00000 182 3.1087 0.00000 183 3.1297 0.00000 184 3.2709 0.00000 185 3.3603 0.00000 186 3.3806 0.00000 187 3.6004 0.00000 188 3.6315 0.00000 189 3.7076 0.00000 190 3.7763 0.00000 191 3.7998 0.00000 192 3.8846 0.00000 193 3.9498 0.00000 194 4.0035 0.00000 195 4.1713 0.00000 196 4.2130 0.00000 197 4.2671 0.00000 198 4.3067 0.00000 199 4.4254 0.00000 200 4.4773 0.00000 201 4.5341 0.00000 202 4.7651 0.00000 203 4.8141 0.00000 204 4.8398 0.00000 205 4.8491 0.00000 206 4.8906 0.00000 207 5.1368 0.00000 208 5.1514 0.00000 209 5.2468 0.00000 210 5.3190 0.00000 211 5.3561 0.00000 212 5.3610 0.00000 213 5.3692 0.00000 214 5.5274 0.00000 215 5.5891 0.00000 216 5.6016 0.00000 217 5.6237 0.00000 218 5.6542 0.00000 219 5.7446 0.00000 220 5.7731 0.00000 221 5.7798 0.00000 222 5.8122 0.00000 223 5.8472 0.00000 224 5.8652 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3459 2.00000 2 -28.3381 2.00000 3 -26.3663 2.00000 4 -26.3620 2.00000 5 -25.6462 2.00000 6 -25.6219 2.00000 7 -25.4545 2.00000 8 -25.4133 2.00000 9 -25.1738 2.00000 10 -25.1141 2.00000 11 -25.0362 2.00000 12 -25.0221 2.00000 13 -24.5856 2.00000 14 -24.5783 2.00000 15 -24.4611 2.00000 16 -24.4517 2.00000 17 -24.2358 2.00000 18 -24.2284 2.00000 19 -24.0642 2.00000 20 -24.0418 2.00000 21 -23.9672 2.00000 22 -23.9172 2.00000 23 -23.4445 2.00000 24 -23.4353 2.00000 25 -23.1411 2.00000 26 -23.1344 2.00000 27 -22.1685 2.00000 28 -22.1596 2.00000 29 -21.8758 2.00000 30 -21.8711 2.00000 31 -21.5782 2.00000 32 -21.5339 2.00000 33 -21.2383 2.00000 34 -21.1999 2.00000 35 -20.3715 2.00000 36 -20.3611 2.00000 37 -20.3342 2.00000 38 -20.3156 2.00000 39 -20.1127 2.00000 40 -20.0693 2.00000 41 -14.6661 2.00000 42 -14.5069 2.00000 43 -14.1636 2.00000 44 -14.1545 2.00000 45 -13.6934 2.00000 46 -13.5763 2.00000 47 -13.2988 2.00000 48 -13.2368 2.00000 49 -13.1331 2.00000 50 -13.0231 2.00000 51 -12.8813 2.00000 52 -12.8442 2.00000 53 -12.5396 2.00000 54 -12.4697 2.00000 55 -11.7818 2.00000 56 -11.7805 2.00000 57 -11.4669 2.00000 58 -11.4533 2.00000 59 -11.3666 2.00000 60 -11.3190 2.00000 61 -11.1808 2.00000 62 -11.1704 2.00000 63 -11.0332 2.00000 64 -11.0123 2.00000 65 -10.8053 2.00000 66 -10.7781 2.00000 67 -10.6789 2.00000 68 -10.6587 2.00000 69 -10.5663 2.00000 70 -10.5008 2.00000 71 -10.1672 2.00000 72 -10.0979 2.00000 73 -9.9476 2.00000 74 -9.9377 2.00000 75 -9.9206 2.00000 76 -9.8760 2.00000 77 -9.8142 2.00000 78 -9.7744 2.00000 79 -9.7111 2.00000 80 -9.6285 2.00000 81 -9.5729 2.00000 82 -9.4891 2.00000 83 -9.4416 2.00000 84 -9.3680 2.00000 85 -9.1297 2.00000 86 -8.8540 2.00000 87 -8.6572 2.00000 88 -8.5621 2.00000 89 -8.5305 2.00000 90 -8.4374 2.00000 91 -8.4190 2.00000 92 -8.3543 2.00000 93 -8.2442 2.00000 94 -8.1896 2.00000 95 -8.1132 2.00000 96 -8.1043 2.00000 97 -8.0609 2.00000 98 -8.0181 2.00000 99 -7.9996 2.00000 100 -7.9703 2.00000 101 -7.9121 2.00000 102 -7.8927 2.00000 103 -7.8084 2.00000 104 -7.7873 2.00000 105 -7.7197 2.00000 106 -7.6666 2.00000 107 -7.6145 2.00000 108 -7.5861 2.00000 109 -7.5709 2.00000 110 -7.5282 2.00000 111 -7.4971 2.00000 112 -7.4853 2.00000 113 -7.4709 2.00000 114 -7.3769 2.00000 115 -7.0177 2.00000 116 -6.9702 2.00000 117 -6.8398 2.00000 118 -6.8357 2.00000 119 -6.7438 2.00000 120 -6.7145 2.00000 121 -6.7043 2.00000 122 -6.6767 2.00000 123 -6.4562 2.00000 124 -6.4160 2.00000 125 -6.2590 2.00000 126 -6.1928 2.00000 127 -6.1396 2.00000 128 -6.0891 2.00000 129 -5.9579 2.00000 130 -5.9492 2.00000 131 -5.9243 2.00000 132 -5.9149 2.00000 133 -5.5845 2.00000 134 -5.5399 2.00000 135 -5.2606 2.00000 136 -5.2426 2.00000 137 -5.0006 2.00000 138 -4.9709 2.00000 139 -4.8447 2.00000 140 -4.7885 2.00000 141 -4.5247 2.00000 142 -4.4567 2.00000 143 -4.3691 2.00000 144 -4.3327 2.00000 145 -4.2604 2.00000 146 -4.2559 2.00000 147 -3.9636 2.00000 148 -3.9592 2.00000 149 -3.8173 2.00000 150 -3.8138 2.00000 151 -3.7339 2.00000 152 -3.7320 2.00000 153 -3.4557 2.00000 154 -3.4277 2.00000 155 -2.4813 2.00000 156 -2.4404 2.00000 157 -2.2219 2.00000 158 -2.1845 2.00000 159 -1.9627 1.93412 160 -1.9484 1.84816 161 -1.5658 0.00000 162 -0.8165 0.00000 163 -0.1353 0.00000 164 0.2652 0.00000 165 0.3784 0.00000 166 0.6586 0.00000 167 1.0996 0.00000 168 1.3646 0.00000 169 1.4324 0.00000 170 1.9929 0.00000 171 2.0353 0.00000 172 2.2617 0.00000 173 2.3214 0.00000 174 2.5601 0.00000 175 2.6177 0.00000 176 2.6824 0.00000 177 2.7419 0.00000 178 2.8180 0.00000 179 3.0348 0.00000 180 3.0382 0.00000 181 3.0762 0.00000 182 3.2055 0.00000 183 3.2358 0.00000 184 3.2691 0.00000 185 3.3676 0.00000 186 3.4664 0.00000 187 3.4775 0.00000 188 3.6359 0.00000 189 3.6889 0.00000 190 3.7679 0.00000 191 3.8090 0.00000 192 3.8405 0.00000 193 4.0204 0.00000 194 4.0445 0.00000 195 4.1609 0.00000 196 4.3142 0.00000 197 4.3442 0.00000 198 4.3882 0.00000 199 4.4643 0.00000 200 4.5626 0.00000 201 4.5681 0.00000 202 4.6121 0.00000 203 4.7215 0.00000 204 4.7636 0.00000 205 4.8192 0.00000 206 4.9549 0.00000 207 5.0392 0.00000 208 5.0806 0.00000 209 5.1257 0.00000 210 5.2408 0.00000 211 5.3331 0.00000 212 5.4004 0.00000 213 5.4145 0.00000 214 5.4658 0.00000 215 5.4875 0.00000 216 5.5745 0.00000 217 5.6255 0.00000 218 5.6756 0.00000 219 5.7315 0.00000 220 5.7366 0.00000 221 5.8398 0.00000 222 5.8953 0.00000 223 5.9554 0.00000 224 5.9807 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3441 2.00000 2 -28.3441 2.00000 3 -26.3643 2.00000 4 -26.3643 2.00000 5 -25.6336 2.00000 6 -25.6336 2.00000 7 -25.4428 2.00000 8 -25.4428 2.00000 9 -25.1185 2.00000 10 -25.1185 2.00000 11 -25.0326 2.00000 12 -25.0326 2.00000 13 -24.5402 2.00000 14 -24.5402 2.00000 15 -24.4572 2.00000 16 -24.4571 2.00000 17 -24.1830 2.00000 18 -24.1830 2.00000 19 -24.1459 2.00000 20 -24.1459 2.00000 21 -23.9620 2.00000 22 -23.9620 2.00000 23 -23.4369 2.00000 24 -23.4369 2.00000 25 -23.1400 2.00000 26 -23.1400 2.00000 27 -22.1682 2.00000 28 -22.1681 2.00000 29 -21.8483 2.00000 30 -21.8483 2.00000 31 -21.5754 2.00000 32 -21.5753 2.00000 33 -21.2241 2.00000 34 -21.2241 2.00000 35 -20.3728 2.00000 36 -20.3728 2.00000 37 -20.3088 2.00000 38 -20.3088 2.00000 39 -20.0969 2.00000 40 -20.0967 2.00000 41 -14.5329 2.00000 42 -14.5329 2.00000 43 -14.1592 2.00000 44 -14.1592 2.00000 45 -13.5224 2.00000 46 -13.5224 2.00000 47 -13.2782 2.00000 48 -13.2782 2.00000 49 -13.0631 2.00000 50 -13.0631 2.00000 51 -12.8572 2.00000 52 -12.8572 2.00000 53 -12.6058 2.00000 54 -12.6058 2.00000 55 -11.6456 2.00000 56 -11.6456 2.00000 57 -11.5766 2.00000 58 -11.5766 2.00000 59 -11.4537 2.00000 60 -11.4537 2.00000 61 -11.2579 2.00000 62 -11.2579 2.00000 63 -11.0272 2.00000 64 -11.0272 2.00000 65 -10.7582 2.00000 66 -10.7582 2.00000 67 -10.6876 2.00000 68 -10.6876 2.00000 69 -10.6006 2.00000 70 -10.6006 2.00000 71 -10.1009 2.00000 72 -10.1009 2.00000 73 -9.9795 2.00000 74 -9.9794 2.00000 75 -9.9204 2.00000 76 -9.9204 2.00000 77 -9.6828 2.00000 78 -9.6828 2.00000 79 -9.6172 2.00000 80 -9.6172 2.00000 81 -9.6127 2.00000 82 -9.6127 2.00000 83 -9.4516 2.00000 84 -9.4515 2.00000 85 -8.9930 2.00000 86 -8.9929 2.00000 87 -8.5831 2.00000 88 -8.5831 2.00000 89 -8.4551 2.00000 90 -8.4551 2.00000 91 -8.3309 2.00000 92 -8.3309 2.00000 93 -8.2834 2.00000 94 -8.2834 2.00000 95 -8.1441 2.00000 96 -8.1441 2.00000 97 -8.0402 2.00000 98 -8.0402 2.00000 99 -7.9367 2.00000 100 -7.9367 2.00000 101 -7.8231 2.00000 102 -7.8231 2.00000 103 -7.7260 2.00000 104 -7.7260 2.00000 105 -7.6607 2.00000 106 -7.6607 2.00000 107 -7.6049 2.00000 108 -7.6049 2.00000 109 -7.5801 2.00000 110 -7.5801 2.00000 111 -7.5410 2.00000 112 -7.5410 2.00000 113 -7.3839 2.00000 114 -7.3839 2.00000 115 -7.0756 2.00000 116 -7.0756 2.00000 117 -6.8545 2.00000 118 -6.8545 2.00000 119 -6.7410 2.00000 120 -6.7410 2.00000 121 -6.6724 2.00000 122 -6.6723 2.00000 123 -6.4760 2.00000 124 -6.4760 2.00000 125 -6.1819 2.00000 126 -6.1818 2.00000 127 -6.0864 2.00000 128 -6.0864 2.00000 129 -5.9427 2.00000 130 -5.9427 2.00000 131 -5.8652 2.00000 132 -5.8652 2.00000 133 -5.5231 2.00000 134 -5.5231 2.00000 135 -5.2762 2.00000 136 -5.2762 2.00000 137 -4.9586 2.00000 138 -4.9586 2.00000 139 -4.7466 2.00000 140 -4.7466 2.00000 141 -4.5015 2.00000 142 -4.5015 2.00000 143 -4.3916 2.00000 144 -4.3916 2.00000 145 -4.2569 2.00000 146 -4.2569 2.00000 147 -3.9581 2.00000 148 -3.9581 2.00000 149 -3.8074 2.00000 150 -3.8074 2.00000 151 -3.7434 2.00000 152 -3.7433 2.00000 153 -3.4475 2.00000 154 -3.4475 2.00000 155 -2.4637 2.00000 156 -2.4637 2.00000 157 -2.2055 2.00000 158 -2.2054 2.00000 159 -1.9526 1.87956 160 -1.9526 1.87930 161 -1.5263 0.00000 162 -1.5263 0.00000 163 0.3734 0.00000 164 0.3734 0.00000 165 0.8375 0.00000 166 0.8375 0.00000 167 1.2633 0.00000 168 1.2633 0.00000 169 1.4717 0.00000 170 1.4717 0.00000 171 1.8278 0.00000 172 1.8278 0.00000 173 2.3815 0.00000 174 2.3815 0.00000 175 2.6183 0.00000 176 2.6183 0.00000 177 2.8143 0.00000 178 2.8143 0.00000 179 3.0150 0.00000 180 3.0150 0.00000 181 3.1225 0.00000 182 3.1225 0.00000 183 3.2090 0.00000 184 3.2090 0.00000 185 3.4552 0.00000 186 3.4552 0.00000 187 3.5883 0.00000 188 3.5883 0.00000 189 3.7386 0.00000 190 3.7386 0.00000 191 3.8804 0.00000 192 3.8804 0.00000 193 4.0997 0.00000 194 4.0998 0.00000 195 4.2641 0.00000 196 4.2641 0.00000 197 4.3483 0.00000 198 4.3483 0.00000 199 4.4636 0.00000 200 4.4636 0.00000 201 4.6334 0.00000 202 4.6334 0.00000 203 4.7637 0.00000 204 4.7637 0.00000 205 4.8403 0.00000 206 4.8403 0.00000 207 5.0077 0.00000 208 5.0077 0.00000 209 5.1621 0.00000 210 5.1621 0.00000 211 5.2327 0.00000 212 5.2327 0.00000 213 5.3692 0.00000 214 5.3692 0.00000 215 5.4856 0.00000 216 5.4856 0.00000 217 5.6047 0.00000 218 5.6047 0.00000 219 5.6807 0.00000 220 5.6807 0.00000 221 5.8074 0.00000 222 5.8074 0.00000 223 5.9193 0.00000 224 5.9194 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3429 2.00000 2 -28.3411 2.00000 3 -26.3647 2.00000 4 -26.3635 2.00000 5 -25.6556 2.00000 6 -25.6054 2.00000 7 -25.4656 2.00000 8 -25.4272 2.00000 9 -25.1200 2.00000 10 -25.1188 2.00000 11 -25.0544 2.00000 12 -25.0298 2.00000 13 -24.5949 2.00000 14 -24.5780 2.00000 15 -24.4567 2.00000 16 -24.4562 2.00000 17 -24.2320 2.00000 18 -24.2316 2.00000 19 -24.0719 2.00000 20 -24.0291 2.00000 21 -23.9644 2.00000 22 -23.9220 2.00000 23 -23.4418 2.00000 24 -23.4377 2.00000 25 -23.1437 2.00000 26 -23.1320 2.00000 27 -22.1662 2.00000 28 -22.1624 2.00000 29 -21.8823 2.00000 30 -21.8683 2.00000 31 -21.5687 2.00000 32 -21.5328 2.00000 33 -21.2513 2.00000 34 -21.1934 2.00000 35 -20.3731 2.00000 36 -20.3619 2.00000 37 -20.3313 2.00000 38 -20.3175 2.00000 39 -20.1100 2.00000 40 -20.0706 2.00000 41 -14.6601 2.00000 42 -14.5226 2.00000 43 -14.1664 2.00000 44 -14.1538 2.00000 45 -13.7382 2.00000 46 -13.3901 2.00000 47 -13.3102 2.00000 48 -13.2916 2.00000 49 -13.1498 2.00000 50 -13.0494 2.00000 51 -12.8952 2.00000 52 -12.8624 2.00000 53 -12.5508 2.00000 54 -12.5134 2.00000 55 -11.7175 2.00000 56 -11.6180 2.00000 57 -11.5365 2.00000 58 -11.5151 2.00000 59 -11.4260 2.00000 60 -11.3163 2.00000 61 -11.1902 2.00000 62 -11.1660 2.00000 63 -11.0037 2.00000 64 -10.9852 2.00000 65 -10.8157 2.00000 66 -10.7643 2.00000 67 -10.6761 2.00000 68 -10.6525 2.00000 69 -10.6137 2.00000 70 -10.5196 2.00000 71 -10.1266 2.00000 72 -10.0670 2.00000 73 -9.9759 2.00000 74 -9.9395 2.00000 75 -9.9169 2.00000 76 -9.8851 2.00000 77 -9.8052 2.00000 78 -9.7497 2.00000 79 -9.7153 2.00000 80 -9.6155 2.00000 81 -9.5620 2.00000 82 -9.5357 2.00000 83 -9.4344 2.00000 84 -9.3514 2.00000 85 -9.0591 2.00000 86 -9.0515 2.00000 87 -8.6662 2.00000 88 -8.5483 2.00000 89 -8.4811 2.00000 90 -8.4610 2.00000 91 -8.4293 2.00000 92 -8.3681 2.00000 93 -8.2401 2.00000 94 -8.1908 2.00000 95 -8.1590 2.00000 96 -8.0818 2.00000 97 -8.0412 2.00000 98 -8.0330 2.00000 99 -7.9957 2.00000 100 -7.9404 2.00000 101 -7.8746 2.00000 102 -7.8270 2.00000 103 -7.7603 2.00000 104 -7.7470 2.00000 105 -7.6804 2.00000 106 -7.6744 2.00000 107 -7.6212 2.00000 108 -7.6003 2.00000 109 -7.5788 2.00000 110 -7.5414 2.00000 111 -7.5002 2.00000 112 -7.4872 2.00000 113 -7.4165 2.00000 114 -7.4143 2.00000 115 -7.1271 2.00000 116 -7.0471 2.00000 117 -6.9075 2.00000 118 -6.7998 2.00000 119 -6.7376 2.00000 120 -6.7368 2.00000 121 -6.6743 2.00000 122 -6.6126 2.00000 123 -6.4965 2.00000 124 -6.3294 2.00000 125 -6.2321 2.00000 126 -6.2181 2.00000 127 -6.1757 2.00000 128 -6.1226 2.00000 129 -5.9611 2.00000 130 -5.9473 2.00000 131 -5.9196 2.00000 132 -5.9129 2.00000 133 -5.6125 2.00000 134 -5.4876 2.00000 135 -5.2577 2.00000 136 -5.2355 2.00000 137 -4.9928 2.00000 138 -4.9737 2.00000 139 -4.8561 2.00000 140 -4.7735 2.00000 141 -4.4974 2.00000 142 -4.4869 2.00000 143 -4.3938 2.00000 144 -4.3304 2.00000 145 -4.2640 2.00000 146 -4.2392 2.00000 147 -3.9690 2.00000 148 -3.9489 2.00000 149 -3.8385 2.00000 150 -3.7978 2.00000 151 -3.7607 2.00000 152 -3.7198 2.00000 153 -3.4431 2.00000 154 -3.4318 2.00000 155 -2.4955 2.00000 156 -2.4364 2.00000 157 -2.2203 2.00000 158 -2.1774 2.00000 159 -1.9573 1.90822 160 -1.9516 1.87273 161 -1.2304 0.00000 162 -1.2296 0.00000 163 -0.2021 0.00000 164 -0.0441 0.00000 165 0.7452 0.00000 166 0.8633 0.00000 167 1.2013 0.00000 168 1.5874 0.00000 169 1.6696 0.00000 170 1.7139 0.00000 171 1.9158 0.00000 172 1.9621 0.00000 173 2.4404 0.00000 174 2.5063 0.00000 175 2.5703 0.00000 176 2.6778 0.00000 177 2.7243 0.00000 178 2.8036 0.00000 179 2.9101 0.00000 180 3.0127 0.00000 181 3.1616 0.00000 182 3.2281 0.00000 183 3.2804 0.00000 184 3.2984 0.00000 185 3.3268 0.00000 186 3.3535 0.00000 187 3.5200 0.00000 188 3.5776 0.00000 189 3.6279 0.00000 190 3.7548 0.00000 191 3.8614 0.00000 192 3.8717 0.00000 193 3.9734 0.00000 194 4.0518 0.00000 195 4.2186 0.00000 196 4.2201 0.00000 197 4.3182 0.00000 198 4.3471 0.00000 199 4.4522 0.00000 200 4.5353 0.00000 201 4.6940 0.00000 202 4.7010 0.00000 203 4.8290 0.00000 204 4.8292 0.00000 205 4.8966 0.00000 206 5.0036 0.00000 207 5.0615 0.00000 208 5.0630 0.00000 209 5.1616 0.00000 210 5.1672 0.00000 211 5.2796 0.00000 212 5.3273 0.00000 213 5.4456 0.00000 214 5.4941 0.00000 215 5.5226 0.00000 216 5.5791 0.00000 217 5.5803 0.00000 218 5.5961 0.00000 219 5.6667 0.00000 220 5.7336 0.00000 221 5.7726 0.00000 222 5.8370 0.00000 223 5.8567 0.00000 224 5.9611 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.001 0.006 -0.004 9.682 30.961 0.001 0.010 -0.007 0.003 0.022 -0.015 0.000 0.001 6.910 0.001 -0.000 10.344 0.001 -0.001 0.002 0.010 0.001 6.911 0.001 0.001 10.346 0.002 -0.002 -0.007 -0.000 0.001 6.911 -0.001 0.002 10.344 0.001 0.003 10.344 0.001 -0.001 14.563 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.566 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.001 0.002 0.007 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.009 -0.000 -0.001 -0.000 0.001 -0.004 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.008 -0.039 0.026 0.001 0.005 -0.004 0.005 0.003 -0.009 -0.018 0.014 -0.041 0.002 0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.008 0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.001 0.002 0.003 -0.001 -0.007 -0.039 0.001 0.000 0.096 -0.010 -0.000 -0.011 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.026 -0.002 0.002 -0.010 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.018 0.001 0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.001 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.018 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.007 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289702 Edisp (eV): -5.15364 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78051.09236 78009.71132-84601.68524 -157.79540 585.98072 3.82151 Hartree 82804.54610 82992.08540-77067.53148 -54.73777 282.89071 28.42388 E(xc) -1469.02834 -1470.43730 -1471.84845 -0.63192 1.59408 -0.17623 Local ************************157346.43021 187.16419 -796.19287 -42.72890 n-local -843.40798 -838.17826 -852.79239 -1.35930 2.89382 0.92465 augment 205.00966 213.17333 217.19045 1.58292 -4.81650 0.75404 Kinetic 6038.58834 6143.14481 6219.24696 24.66399 -72.42951 9.87950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67342 -6.71086 -5.70097 0.04397 0.09362 -0.05356 ------------------------------------------------------------------------------------- Total 0.74849 -4.19155 -3.95226 -1.06933 0.01407 0.84488 in kB 0.64610 -3.61816 -3.41160 -0.92304 0.01215 0.72931 external pressure = -2.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.464E+01 -.417E+01 0.148E+03 -.377E+01 0.397E+01 -.150E+03 -.918E+00 0.249E+00 0.133E+01 -.455E-03 0.271E-03 0.168E-03 0.464E+01 -.417E+01 0.148E+03 -.377E+01 0.397E+01 -.150E+03 -.918E+00 0.249E+00 0.133E+01 -.379E-03 -.219E-03 0.127E-03 0.545E+01 -.303E+01 -.278E+03 -.553E+01 0.254E+01 0.277E+03 0.131E+00 0.532E+00 0.127E+01 0.171E-03 0.291E-03 0.344E-02 0.545E+01 -.303E+01 -.278E+03 -.553E+01 0.254E+01 0.277E+03 0.131E+00 0.532E+00 0.127E+01 0.172E-03 0.278E-03 0.344E-02 -.858E+00 -.107E+02 -.277E+03 0.781E+00 0.130E+02 0.273E+03 0.774E-01 -.237E+01 0.461E+01 0.843E-03 0.446E-02 0.100E-01 0.937E+00 0.706E+01 0.988E+03 -.247E+01 -.903E+01 -.994E+03 0.160E+01 0.196E+01 0.623E+01 -.510E-02 -.131E-02 -.699E-02 -.858E+00 -.107E+02 -.277E+03 0.781E+00 0.130E+02 0.273E+03 0.774E-01 -.237E+01 0.461E+01 0.820E-03 0.435E-02 0.993E-02 0.937E+00 0.705E+01 0.988E+03 -.247E+01 -.903E+01 -.994E+03 0.160E+01 0.196E+01 0.623E+01 -.510E-02 -.106E-02 -.632E-02 -.187E+03 0.109E+03 -.212E+03 0.223E+03 -.131E+03 0.204E+03 -.358E+02 0.214E+02 0.697E+01 -.136E-02 0.278E-02 0.313E-02 0.208E+03 -.171E+03 0.108E+04 -.240E+03 0.201E+03 -.110E+04 0.317E+02 -.304E+02 0.128E+02 0.175E-02 -.743E-02 -.108E-01 -.187E+03 0.109E+03 -.212E+03 0.223E+03 -.131E+03 0.204E+03 -.358E+02 0.214E+02 0.697E+01 -.137E-02 0.281E-02 0.326E-02 0.208E+03 -.171E+03 0.108E+04 -.240E+03 0.201E+03 -.110E+04 0.317E+02 -.304E+02 0.128E+02 0.387E-02 -.107E-01 -.110E-01 -.249E+02 -.845E+02 -.840E+03 0.275E+02 0.956E+02 0.874E+03 -.254E+01 -.109E+02 -.342E+02 0.844E-02 -.306E-03 0.338E-02 0.444E+01 0.216E+03 0.127E+04 -.577E+01 -.254E+03 -.131E+04 0.137E+01 0.381E+02 0.378E+02 -.188E-02 -.260E-02 -.250E-02 -.249E+02 -.845E+02 -.840E+03 0.275E+02 0.956E+02 0.874E+03 -.254E+01 -.109E+02 -.342E+02 0.843E-02 -.361E-03 0.335E-02 0.444E+01 0.216E+03 0.127E+04 -.577E+01 -.254E+03 -.131E+04 0.137E+01 0.381E+02 0.378E+02 -.190E-02 -.471E-02 -.477E-02 -.637E+01 -.202E+03 0.600E+02 0.787E+01 0.242E+03 -.912E+02 -.153E+01 -.396E+02 0.311E+02 -.661E-05 0.407E-02 0.176E-01 0.517E+02 0.114E+03 0.504E+03 -.576E+02 -.128E+03 -.475E+03 0.586E+01 0.140E+02 -.296E+02 -.828E-02 -.608E-02 -.278E-02 -.637E+01 -.202E+03 0.600E+02 0.787E+01 0.242E+03 -.912E+02 -.153E+01 -.396E+02 0.311E+02 -.637E-04 0.376E-02 0.177E-01 0.517E+02 0.114E+03 0.504E+03 -.576E+02 -.128E+03 -.475E+03 0.586E+01 0.140E+02 -.296E+02 -.823E-02 -.676E-02 -.143E-02 0.176E+03 0.130E+03 -.198E+03 -.208E+03 -.156E+03 0.189E+03 0.323E+02 0.258E+02 0.927E+01 -.775E-03 0.450E-02 0.121E-01 -.251E+03 -.893E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.365E+02 -.177E+02 0.631E+01 -.256E-03 -.564E-02 -.526E-02 0.176E+03 0.130E+03 -.198E+03 -.208E+03 -.156E+03 0.189E+03 0.323E+02 0.258E+02 0.927E+01 -.816E-03 0.447E-02 0.119E-01 -.251E+03 -.893E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.365E+02 -.177E+02 0.631E+01 0.122E-02 -.385E-02 -.574E-02 -.245E+02 -.239E+02 0.238E+03 0.160E+02 0.275E+02 -.278E+03 0.843E+01 -.360E+01 0.396E+02 0.373E-02 0.238E-02 0.549E-02 0.267E+02 0.363E+02 0.563E+03 -.213E+02 -.466E+02 -.535E+03 -.544E+01 0.105E+02 -.280E+02 0.130E-02 -.465E-02 -.290E-02 -.245E+02 -.239E+02 0.238E+03 0.160E+02 0.275E+02 -.278E+03 0.843E+01 -.360E+01 0.396E+02 0.351E-02 0.183E-02 0.587E-02 0.267E+02 0.363E+02 0.563E+03 -.213E+02 -.466E+02 -.535E+03 -.544E+01 0.105E+02 -.280E+02 0.261E-02 -.720E-02 -.333E-02 -.298E+02 0.416E+02 0.734E+02 0.672E+02 -.610E+02 -.687E+02 -.374E+02 0.195E+02 -.474E+01 -.303E-02 -.916E-03 0.627E-02 0.548E+02 -.563E+02 0.787E+03 -.814E+02 0.687E+02 -.779E+03 0.267E+02 -.124E+02 -.747E+01 0.603E-02 0.107E-01 -.447E-02 -.298E+02 0.416E+02 0.734E+02 0.672E+02 -.610E+02 -.687E+02 -.374E+02 0.195E+02 -.474E+01 -.324E-02 -.384E-03 0.608E-02 0.548E+02 -.563E+02 0.787E+03 -.814E+02 0.687E+02 -.779E+03 0.267E+02 -.124E+02 -.747E+01 0.692E-02 0.136E-01 -.448E-02 0.417E+02 -.206E+02 0.208E+03 -.632E+02 0.379E+02 -.182E+03 0.215E+02 -.173E+02 -.257E+02 0.752E-03 -.534E-02 0.711E-02 -.464E+02 -.538E+01 0.495E+03 0.323E+02 -.110E+02 -.470E+03 0.141E+02 0.164E+02 -.250E+02 0.477E-02 0.299E-02 0.804E-02 0.417E+02 -.206E+02 0.208E+03 -.632E+02 0.379E+02 -.182E+03 0.215E+02 -.173E+02 -.257E+02 0.732E-03 -.612E-02 0.591E-02 -.464E+02 -.538E+01 0.495E+03 0.323E+02 -.110E+02 -.470E+03 0.141E+02 0.164E+02 -.250E+02 0.561E-02 0.280E-02 0.894E-02 0.649E+01 -.359E+01 -.751E+03 -.235E+02 0.680E+01 0.778E+03 0.170E+02 -.320E+01 -.271E+02 0.335E-02 0.362E-02 0.405E-02 -.200E+01 -.923E+00 -.108E+04 -.785E+01 0.304E+02 0.110E+04 0.972E+01 -.294E+02 -.218E+02 0.688E-02 -.838E-02 0.340E-02 0.649E+01 -.359E+01 -.751E+03 -.235E+02 0.680E+01 0.778E+03 0.170E+02 -.320E+01 -.271E+02 0.335E-02 0.358E-02 0.408E-02 -.200E+01 -.923E+00 -.108E+04 -.785E+01 0.304E+02 0.110E+04 0.972E+01 -.294E+02 -.218E+02 0.688E-02 -.840E-02 0.338E-02 0.840E+01 -.504E+01 -.782E+03 0.615E+01 0.827E+01 0.811E+03 -.145E+02 -.328E+01 -.292E+02 -.926E-02 -.336E-02 0.215E-01 -.305E+02 0.499E+01 -.105E+04 0.657E+02 0.639E+01 0.105E+04 -.353E+02 -.115E+02 -.314E+01 -.235E-02 0.399E-02 0.197E-01 0.840E+01 -.504E+01 -.782E+03 0.615E+01 0.827E+01 0.811E+03 -.145E+02 -.328E+01 -.292E+02 -.926E-02 -.331E-02 0.215E-01 -.305E+02 0.499E+01 -.105E+04 0.657E+02 0.639E+01 0.105E+04 -.353E+02 -.115E+02 -.314E+01 -.235E-02 0.401E-02 0.197E-01 0.806E+01 -.503E+02 -.108E+04 -.467E+01 0.693E+02 0.104E+04 -.335E+01 -.192E+02 0.382E+02 0.115E-01 -.433E-02 0.147E-01 0.105E+02 0.338E+01 -.452E+03 -.109E+02 0.470E+00 0.482E+03 0.424E+00 -.378E+01 -.295E+02 -.729E-02 -.223E-02 -.467E-03 0.806E+01 -.503E+02 -.108E+04 -.467E+01 0.693E+02 0.104E+04 -.335E+01 -.192E+02 0.382E+02 0.115E-01 -.432E-02 0.147E-01 0.105E+02 0.338E+01 -.452E+03 -.109E+02 0.470E+00 0.482E+03 0.424E+00 -.378E+01 -.295E+02 -.729E-02 -.215E-02 -.342E-03 0.116E+02 -.426E+02 -.310E+02 -.139E+02 0.477E+02 0.369E+02 0.233E+01 -.518E+01 -.596E+01 0.231E-03 0.329E-03 0.136E-02 0.106E+01 0.182E+02 0.174E+03 0.953E+00 -.214E+02 -.179E+03 -.202E+01 0.315E+01 0.532E+01 -.557E-03 0.134E-03 -.425E-03 0.116E+02 -.426E+02 -.310E+02 -.139E+02 0.477E+02 0.369E+02 0.233E+01 -.518E+01 -.596E+01 0.219E-03 0.293E-03 0.141E-02 0.106E+01 0.182E+02 0.174E+03 0.953E+00 -.214E+02 -.179E+03 -.202E+01 0.315E+01 0.532E+01 -.263E-03 -.292E-03 -.494E-03 -.473E+02 0.369E+02 0.109E+01 0.528E+02 -.420E+02 0.210E+01 -.552E+01 0.516E+01 -.319E+01 0.512E-03 -.121E-03 0.137E-02 0.347E+02 -.212E+02 0.123E+03 -.393E+02 0.259E+02 -.124E+03 0.458E+01 -.480E+01 0.174E+01 -.350E-03 0.123E-03 -.634E-03 -.473E+02 0.369E+02 0.109E+01 0.528E+02 -.420E+02 0.210E+01 -.552E+01 0.516E+01 -.319E+01 0.471E-03 -.215E-03 0.141E-02 0.347E+02 -.212E+02 0.123E+03 -.393E+02 0.259E+02 -.124E+03 0.458E+01 -.480E+01 0.174E+01 -.165E-03 -.383E-03 -.470E-03 0.637E+02 0.309E+02 0.549E+02 -.707E+02 -.344E+02 -.582E+02 0.692E+01 0.340E+01 0.324E+01 -.232E-03 -.133E-03 0.980E-03 -.378E+02 -.201E+02 0.116E+03 0.442E+02 0.235E+02 -.116E+03 -.643E+01 -.337E+01 -.708E+00 -.608E-04 0.316E-03 -.871E-03 0.637E+02 0.309E+02 0.549E+02 -.707E+02 -.344E+02 -.582E+02 0.692E+01 0.340E+01 0.324E+01 -.267E-03 -.803E-05 0.957E-03 -.378E+02 -.201E+02 0.116E+03 0.442E+02 0.235E+02 -.116E+03 -.643E+01 -.337E+01 -.708E+00 0.288E-03 0.771E-03 -.102E-02 0.221E+02 -.573E+02 -.141E+02 -.240E+02 0.647E+02 0.170E+02 0.190E+01 -.745E+01 -.292E+01 -.208E-03 -.151E-03 0.101E-02 -.123E+02 0.292E+02 0.194E+03 0.132E+02 -.353E+02 -.199E+03 -.936E+00 0.602E+01 0.462E+01 0.189E-03 0.129E-03 -.158E-02 0.221E+02 -.573E+02 -.141E+02 -.240E+02 0.647E+02 0.170E+02 0.190E+01 -.745E+01 -.292E+01 -.235E-03 -.920E-04 0.949E-03 -.123E+02 0.292E+02 0.194E+03 0.132E+02 -.353E+02 -.199E+03 -.936E+00 0.602E+01 0.462E+01 0.409E-03 0.786E-03 -.158E-02 -.683E+02 -.113E+01 0.557E+02 0.761E+02 0.394E+00 -.571E+02 -.776E+01 0.718E+00 0.129E+01 0.611E-04 -.287E-03 0.998E-03 0.700E+00 -.425E+01 0.157E+03 -.370E+01 0.480E+01 -.162E+03 0.307E+01 -.589E+00 0.478E+01 0.103E-03 -.443E-05 -.860E-03 -.683E+02 -.113E+01 0.557E+02 0.761E+02 0.394E+00 -.571E+02 -.776E+01 0.718E+00 0.129E+01 0.427E-04 -.409E-03 0.770E-03 0.700E+00 -.425E+01 0.157E+03 -.370E+01 0.480E+01 -.162E+03 0.307E+01 -.589E+00 0.478E+01 0.403E-03 0.346E-05 -.592E-03 0.284E+02 0.369E+02 0.849E+02 -.308E+02 -.416E+02 -.889E+02 0.239E+01 0.470E+01 0.409E+01 -.412E-04 -.273E-03 0.427E-03 -.592E+02 -.399E+02 0.106E+03 0.658E+02 0.443E+02 -.107E+03 -.665E+01 -.436E+01 0.118E+01 0.266E-03 0.114E-03 0.779E-05 0.284E+02 0.369E+02 0.849E+02 -.308E+02 -.416E+02 -.889E+02 0.239E+01 0.470E+01 0.409E+01 -.390E-04 -.393E-03 0.566E-04 -.592E+02 -.399E+02 0.106E+03 0.658E+02 0.443E+02 -.107E+03 -.665E+01 -.436E+01 0.118E+01 0.299E-03 0.202E-03 0.124E-03 0.308E+01 -.156E+02 -.450E+02 -.418E+01 0.195E+02 0.397E+02 0.110E+01 -.384E+01 0.534E+01 0.481E-03 -.560E-03 0.192E-02 0.206E+02 0.780E+02 -.180E+03 -.224E+02 -.863E+02 0.180E+03 0.186E+01 0.812E+01 -.392E+00 0.556E-03 0.301E-03 0.143E-02 0.308E+01 -.156E+02 -.450E+02 -.418E+01 0.195E+02 0.397E+02 0.110E+01 -.384E+01 0.534E+01 0.480E-03 -.568E-03 0.193E-02 0.206E+02 0.780E+02 -.180E+03 -.224E+02 -.863E+02 0.180E+03 0.186E+01 0.812E+01 -.392E+00 0.555E-03 0.300E-03 0.143E-02 -.488E+02 0.181E+02 -.101E+03 0.547E+02 -.222E+02 0.993E+02 -.590E+01 0.423E+01 0.149E+01 0.455E-04 0.318E-03 0.137E-02 -.425E+02 0.177E+01 -.128E+03 0.479E+02 -.120E+01 0.124E+03 -.532E+01 -.542E+00 0.451E+01 -.295E-03 -.422E-03 0.221E-02 -.488E+02 0.181E+02 -.101E+03 0.547E+02 -.222E+02 0.993E+02 -.590E+01 0.423E+01 0.149E+01 0.435E-04 0.309E-03 0.138E-02 -.425E+02 0.177E+01 -.128E+03 0.479E+02 -.120E+01 0.124E+03 -.532E+01 -.542E+00 0.451E+01 -.295E-03 -.427E-03 0.220E-02 0.452E+02 0.206E+02 -.107E+03 -.512E+02 -.249E+02 0.106E+03 0.592E+01 0.422E+01 0.151E+01 -.330E-03 0.892E-04 0.194E-02 0.683E+02 -.198E+02 -.222E+03 -.752E+02 0.217E+02 0.226E+03 0.697E+01 -.181E+01 -.406E+01 -.106E-03 0.657E-04 0.165E-02 0.452E+02 0.206E+02 -.107E+03 -.512E+02 -.249E+02 0.106E+03 0.592E+01 0.422E+01 0.151E+01 -.331E-03 0.985E-04 0.194E-02 0.683E+02 -.198E+02 -.222E+03 -.752E+02 0.217E+02 0.226E+03 0.697E+01 -.181E+01 -.406E+01 -.107E-03 0.678E-04 0.165E-02 -.254E+01 -.233E+02 -.496E+02 0.360E+01 0.278E+02 0.440E+02 -.112E+01 -.449E+01 0.557E+01 -.349E-03 0.253E-03 0.165E-02 0.545E+01 0.461E+02 -.128E+03 -.706E+01 -.517E+02 0.124E+03 0.164E+01 0.567E+01 0.403E+01 -.368E-03 -.806E-03 0.136E-02 -.254E+01 -.233E+02 -.496E+02 0.360E+01 0.278E+02 0.440E+02 -.112E+01 -.449E+01 0.557E+01 -.351E-03 0.261E-03 0.164E-02 0.545E+01 0.461E+02 -.128E+03 -.706E+01 -.517E+02 0.124E+03 0.164E+01 0.567E+01 0.403E+01 -.369E-03 -.807E-03 0.136E-02 0.696E+02 -.522E+01 -.231E+03 -.763E+02 0.551E+01 0.236E+03 0.667E+01 -.253E+00 -.487E+01 0.435E-03 -.115E-03 0.167E-02 0.383E+02 -.160E+00 -.385E+00 -.446E+02 -.996E-01 -.468E+01 0.630E+01 0.238E+00 0.505E+01 0.370E-03 -.100E-03 0.162E-02 0.696E+02 -.522E+01 -.231E+03 -.763E+02 0.551E+01 0.236E+03 0.667E+01 -.253E+00 -.487E+01 0.434E-03 -.114E-03 0.167E-02 0.383E+02 -.160E+00 -.385E+00 -.446E+02 -.996E-01 -.468E+01 0.630E+01 0.238E+00 0.505E+01 0.364E-03 -.832E-04 0.165E-02 -.625E+02 0.290E+02 -.229E+03 0.688E+02 -.325E+02 0.233E+03 -.625E+01 0.345E+01 -.422E+01 -.294E-03 0.573E-03 0.844E-03 -.308E+02 0.146E+02 -.169E+02 0.370E+02 -.165E+02 0.131E+02 -.621E+01 0.196E+01 0.373E+01 -.317E-03 -.545E-04 0.112E-02 -.625E+02 0.290E+02 -.229E+03 0.688E+02 -.325E+02 0.233E+03 -.625E+01 0.345E+01 -.422E+01 -.294E-03 0.572E-03 0.845E-03 -.308E+02 0.146E+02 -.169E+02 0.370E+02 -.165E+02 0.131E+02 -.621E+01 0.196E+01 0.373E+01 -.318E-03 -.676E-04 0.110E-02 ----------------------------------------------------------------------------------------------- 0.101E+02 0.839E+02 0.776E+02 0.171E-12 -.675E-13 0.368E-11 -.101E+02 -.839E+02 -.779E+02 0.258E-01 -.311E-01 0.247E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08067 -0.10214 15.09694 -0.034506 0.052542 0.039649 3.52456 4.84815 15.09694 -0.034506 0.052542 0.039649 6.79794 9.11418 21.18982 0.054742 0.013860 -0.013299 3.19271 4.16389 21.18982 0.054742 0.013860 -0.013299 3.15272 8.08267 18.84812 0.017970 -0.046080 0.051495 3.86552 1.68506 12.53924 0.057233 -0.009653 0.128667 6.75795 3.13238 18.84812 0.017970 -0.046080 0.051495 0.26029 6.63535 12.53924 0.057233 -0.009653 0.128667 0.78825 2.30940 18.72582 -0.013553 0.003709 -0.108068 6.42826 7.67001 12.37790 -0.001064 0.057777 -0.002157 4.39348 7.25969 18.72582 -0.013553 0.003709 -0.108068 2.82302 2.71971 12.37790 -0.001064 0.057777 -0.002157 3.11331 8.62000 20.29310 0.068497 0.132970 0.062137 3.82717 0.64289 11.54210 0.031681 -0.014945 -0.036955 6.71855 3.66971 20.29310 0.068497 0.132970 0.062137 0.22193 5.59319 11.54210 0.031681 -0.014945 -0.036955 3.14968 9.21277 17.94478 -0.031224 -0.007285 -0.134174 3.64183 1.03295 13.95482 0.017477 0.045700 -0.009384 6.75491 4.26247 17.94478 -0.031224 -0.007285 -0.134174 0.03660 5.98325 13.95482 0.017477 0.045700 -0.009384 1.97645 7.17277 18.69546 0.009731 -0.038954 0.039920 5.22025 2.35302 12.63407 -0.063397 -0.020175 0.053034 5.58168 2.22247 18.69546 0.009731 -0.038954 0.039920 1.61502 7.30331 12.63407 -0.063397 -0.020175 0.053034 1.39393 0.78709 16.35508 -0.021384 -0.080031 0.029089 5.36842 8.94849 14.34659 0.020627 0.137735 0.000028 4.99916 5.73739 16.35508 -0.021384 -0.080031 0.029089 1.76318 3.99820 14.34659 0.020627 0.137735 0.000028 2.25060 4.90931 16.91515 0.045072 0.020406 0.025740 4.85181 4.82666 13.62833 0.054872 -0.042526 -0.041282 5.85583 -0.04099 16.91515 0.045072 0.020406 0.025740 1.24657 9.77696 13.62833 0.054872 -0.042526 -0.041282 0.56180 7.86313 15.75410 0.011771 -0.050213 0.005620 6.64673 1.95141 14.72103 -0.042201 0.023430 -0.053150 4.16703 2.91284 15.75410 0.011771 -0.050213 0.005620 3.04149 6.90171 14.72103 -0.042201 0.023430 -0.053150 1.13866 0.56358 20.61202 -0.030586 0.007382 -0.051684 1.22647 8.04736 22.00033 -0.131662 0.037140 0.041441 4.74389 5.51387 20.61202 -0.030586 0.007382 -0.051684 4.83170 3.09707 22.00033 -0.131662 0.037140 0.041441 1.61452 5.36450 20.65640 0.013585 -0.058553 0.008156 1.95607 2.69182 22.09512 -0.130214 -0.078745 -0.019625 5.21976 0.41421 20.65640 0.013585 -0.058553 0.008156 5.56131 7.64211 22.09512 -0.130214 -0.078745 -0.019625 3.20238 5.25738 23.09830 0.044194 -0.106971 -0.007863 3.24638 3.07862 19.49708 -0.055032 0.086160 0.053068 6.80762 0.30709 23.09830 0.044194 -0.106971 -0.007863 6.85161 8.02892 19.49708 -0.055032 0.086160 0.053068 1.12556 1.38598 17.07850 0.003201 -0.005265 -0.037334 5.69016 8.46172 13.50575 -0.003303 -0.089313 -0.042840 4.73079 6.33628 17.07850 0.003201 -0.005265 -0.037334 2.08492 3.51143 13.50575 -0.003303 -0.089313 -0.042840 2.04615 0.17787 16.75809 -0.020965 0.045792 -0.020289 4.70020 9.66245 14.07650 0.037650 -0.041642 -0.012486 5.65139 5.12817 16.75809 -0.020965 0.045792 -0.020289 1.09497 4.71215 14.07650 0.037650 -0.041642 -0.012486 1.42912 4.53489 16.54398 -0.023676 -0.007559 -0.011670 5.74032 5.27640 13.72236 -0.021641 0.030640 0.044122 5.03435 9.48519 16.54398 -0.023676 -0.007559 -0.011670 2.13508 0.32610 13.72236 -0.021641 0.030640 0.044122 2.00389 5.79361 17.25484 -0.027449 -0.015388 -0.058830 4.98817 4.03805 13.03837 -0.043235 -0.020666 0.026367 5.60913 0.84332 17.25484 -0.027449 -0.015388 -0.058830 1.38294 8.98835 13.03837 -0.043235 -0.020666 0.026367 1.53088 7.77240 15.58689 -0.005566 0.008698 -0.056550 6.08757 2.07179 13.84546 0.058548 -0.054734 0.024985 5.13611 2.82211 15.58689 -0.005566 0.008698 -0.056550 2.48234 7.02208 13.84546 0.058548 -0.054734 0.024985 0.21728 7.14559 15.11393 -0.053141 0.001607 0.020263 0.24848 2.48661 14.56657 -0.014336 -0.034998 0.024925 3.82251 2.19530 15.11393 -0.053141 0.001607 0.020263 3.85371 7.43691 14.56657 -0.014336 -0.034998 0.024925 0.97879 1.14716 19.79221 -0.014477 0.022392 0.026295 1.01581 7.09636 22.03718 0.023223 -0.134106 -0.086444 4.58403 6.09745 19.79221 -0.014477 0.022392 0.026295 4.62104 2.14607 22.03718 0.023223 -0.134106 -0.086444 1.93124 9.89303 20.39915 0.015253 0.060769 -0.074444 1.98680 8.11222 21.33881 0.076572 0.012797 0.126476 5.53647 4.94274 20.39915 0.015253 0.060769 -0.074444 5.59203 3.16192 21.33881 0.076572 0.012797 0.126476 0.82059 4.79945 20.43451 -0.039459 0.008164 0.056199 1.12845 2.90156 22.56671 0.098941 0.032479 -0.054956 4.42582 -0.15084 20.43451 -0.039459 0.008164 0.056199 4.73368 7.85186 22.56671 0.098941 0.032479 -0.054956 1.76309 5.98151 19.87727 -0.060699 -0.007839 0.004618 1.70484 1.89545 21.52975 0.054261 0.084982 0.061021 5.36833 1.03121 19.87727 -0.060699 -0.007839 0.004618 5.31008 6.84574 21.52975 0.054261 0.084982 0.061021 2.42518 5.27008 23.68907 0.032131 0.019972 -0.042600 2.48427 3.04831 18.87534 -0.009042 -0.000938 0.013809 6.03041 0.31978 23.68907 0.032131 0.019972 -0.042600 6.08951 7.99861 18.87534 -0.009042 -0.000938 0.013809 0.31586 -0.10359 23.61770 0.033475 -0.015840 0.023000 0.46441 7.77176 18.99986 0.011102 0.035318 -0.014037 3.92109 4.84670 23.61770 0.033475 -0.015840 0.023000 4.06964 2.82146 18.99986 0.011102 0.035318 -0.014037 ----------------------------------------------------------------------------------- total drift: -0.003593 0.001499 0.003030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2776531363 eV energy without entropy= -504.2571655460 energy(sigma->0) = -504.26740934 d Force = 0.2027996E-01[ 0.884E-02, 0.317E-01] d Energy = 0.2027403E-01 0.593E-05 d Force =-0.1510828E+01[-0.140E+01,-0.162E+01] d Ewald =-0.1510847E+01 0.195E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020274 1 .order -0.020280 -0.031717 -0.008842 (g-gl).g = 0.809E-01 g.g = 0.818E-01 gl.gl = 0.758E-01 g(Force) = 0.818E-01 g(Stress)= 0.000E+00 ortho = 0.114E-02 gamma = 1.06797 trial = 0.38191 opt step = 0.52954 (harmonic = 0.52954) maximal distance =0.01548582 next E = -504.279368 (d E = -0.02199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3513330E-03 (-0.1409525E+00) number of electron 319.9999977 magnetization augmentation part 24.2607216 magnetization free energy = -0.499123662678E+03 energy without entropy= -0.499103477771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2857443E-02 (-0.2993810E-02) number of electron 319.9999977 magnetization augmentation part 24.2516783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 0.9916 free energy = -0.499126520121E+03 energy without entropy= -0.499105363960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1908906E-02 (-0.1964243E-03) number of electron 319.9999977 magnetization augmentation part 24.2848149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.1799 0.2365 free energy = -0.499128429026E+03 energy without entropy= -0.499113542799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2223940E-02 (-0.1206944E-03) number of electron 319.9999977 magnetization augmentation part 24.2548359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 1.8906 0.9970 0.1917 free energy = -0.499126205086E+03 energy without entropy= -0.499105240904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6107881E-04 (-0.5167562E-04) number of electron 319.9999977 magnetization augmentation part 24.2601106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 1.9727 0.9833 0.1915 0.4343 free energy = -0.499126144008E+03 energy without entropy= -0.499105785042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4608853E-04 (-0.1427256E-03) number of electron 319.9999977 magnetization augmentation part 24.2594260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 2.1804 1.0028 1.0028 0.1917 0.1413 free energy = -0.499126190096E+03 energy without entropy= -0.499105796268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6043271E-04 (-0.5016911E-04) number of electron 319.9999977 magnetization augmentation part 24.2595123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 2.3177 1.1347 1.1347 0.8197 0.1913 0.1408 free energy = -0.499126129663E+03 energy without entropy= -0.499105719133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1430089E-05 (-0.7512420E-06) number of electron 319.9999977 magnetization augmentation part 24.2595123 magnetization free energy = -0.499126131094E+03 energy without entropy= -0.499105737605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5888 2 -41.5888 3 -44.6298 4 -44.6298 5 -99.8951 6 -96.0512 7 -99.8951 8 -96.0514 9 -79.6300 10 -75.7822 11 -79.6301 12 -75.7824 13 -79.8427 14 -75.4127 15 -79.8427 16 -75.4126 17 -79.2627 18 -76.1575 19 -79.2627 20 -76.1576 21 -79.6359 22 -75.9895 23 -79.6359 24 -75.9894 25 -78.3949 26 -77.0773 27 -78.3949 28 -77.0773 29 -78.7112 30 -76.5714 31 -78.7112 32 -76.5714 33 -77.4195 34 -77.4322 35 -77.4195 36 -77.4323 37 -80.6306 38 -80.7240 39 -80.6306 40 -80.7240 41 -80.4794 42 -80.8873 43 -80.4794 44 -80.8873 45 -81.6982 46 -79.8575 47 -81.6982 48 -79.8575 49 -42.3082 50 -39.7714 51 -42.3082 52 -39.7713 53 -42.1429 54 -40.0494 55 -42.1429 56 -40.0494 57 -42.4670 58 -39.7949 59 -42.4670 60 -39.7949 61 -42.4533 62 -39.8304 63 -42.4533 64 -39.8304 65 -41.1655 66 -39.7267 67 -41.1655 68 -39.7268 69 -40.2239 70 -41.1255 71 -40.2238 72 -41.1255 73 -43.3803 74 -44.5998 75 -43.3803 76 -44.5998 77 -43.9375 78 -43.7245 79 -43.9375 80 -43.7245 81 -43.7082 82 -44.8901 83 -43.7082 84 -44.8901 85 -43.5553 86 -43.8216 87 -43.5553 88 -43.8216 89 -45.5160 90 -43.2936 91 -45.5160 92 -43.2936 93 -45.3764 94 -43.0413 95 -45.3764 96 -43.0413 E-fermi : -1.8974 XC(G=0): -4.3495 alpha+bet : -3.1374 Fermi energy: -1.8974448671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3534 2.00000 2 -28.3379 2.00000 3 -26.3629 2.00000 4 -26.3545 2.00000 5 -25.6537 2.00000 6 -25.6014 2.00000 7 -25.4806 2.00000 8 -25.3934 2.00000 9 -25.1950 2.00000 10 -25.0887 2.00000 11 -25.0286 2.00000 12 -25.0040 2.00000 13 -24.5372 2.00000 14 -24.5322 2.00000 15 -24.4674 2.00000 16 -24.4489 2.00000 17 -24.2022 2.00000 18 -24.1859 2.00000 19 -24.1467 2.00000 20 -24.1209 2.00000 21 -23.9934 2.00000 22 -23.9201 2.00000 23 -23.4346 2.00000 24 -23.4167 2.00000 25 -23.1349 2.00000 26 -23.1222 2.00000 27 -22.1764 2.00000 28 -22.1610 2.00000 29 -21.8422 2.00000 30 -21.8385 2.00000 31 -21.6145 2.00000 32 -21.5283 2.00000 33 -21.2537 2.00000 34 -21.1708 2.00000 35 -20.3961 2.00000 36 -20.3689 2.00000 37 -20.3305 2.00000 38 -20.2985 2.00000 39 -20.1208 2.00000 40 -20.0349 2.00000 41 -14.6685 2.00000 42 -14.2915 2.00000 43 -14.1647 2.00000 44 -14.1462 2.00000 45 -13.7300 2.00000 46 -13.4812 2.00000 47 -13.2981 2.00000 48 -13.2442 2.00000 49 -13.1779 2.00000 50 -12.9235 2.00000 51 -12.9007 2.00000 52 -12.6867 2.00000 53 -12.6414 2.00000 54 -12.5314 2.00000 55 -11.7990 2.00000 56 -11.6823 2.00000 57 -11.6189 2.00000 58 -11.4689 2.00000 59 -11.4164 2.00000 60 -11.4143 2.00000 61 -11.2533 2.00000 62 -11.2236 2.00000 63 -11.1376 2.00000 64 -11.0221 2.00000 65 -10.8586 2.00000 66 -10.8260 2.00000 67 -10.5985 2.00000 68 -10.5541 2.00000 69 -10.5288 2.00000 70 -10.4298 2.00000 71 -10.1496 2.00000 72 -10.1003 2.00000 73 -9.9927 2.00000 74 -9.9523 2.00000 75 -9.9281 2.00000 76 -9.9279 2.00000 77 -9.8978 2.00000 78 -9.7650 2.00000 79 -9.5968 2.00000 80 -9.5946 2.00000 81 -9.5823 2.00000 82 -9.4724 2.00000 83 -9.4664 2.00000 84 -9.4074 2.00000 85 -9.1435 2.00000 86 -8.6922 2.00000 87 -8.6753 2.00000 88 -8.5436 2.00000 89 -8.5211 2.00000 90 -8.4413 2.00000 91 -8.3989 2.00000 92 -8.3051 2.00000 93 -8.2588 2.00000 94 -8.1928 2.00000 95 -8.1847 2.00000 96 -8.1521 2.00000 97 -8.0980 2.00000 98 -8.0371 2.00000 99 -7.9641 2.00000 100 -7.8773 2.00000 101 -7.8316 2.00000 102 -7.7717 2.00000 103 -7.7672 2.00000 104 -7.7057 2.00000 105 -7.7048 2.00000 106 -7.6902 2.00000 107 -7.6310 2.00000 108 -7.6184 2.00000 109 -7.5983 2.00000 110 -7.5707 2.00000 111 -7.5309 2.00000 112 -7.5082 2.00000 113 -7.3886 2.00000 114 -7.2781 2.00000 115 -7.0887 2.00000 116 -6.9351 2.00000 117 -6.8687 2.00000 118 -6.8186 2.00000 119 -6.7304 2.00000 120 -6.7200 2.00000 121 -6.6655 2.00000 122 -6.6655 2.00000 123 -6.5785 2.00000 124 -6.4397 2.00000 125 -6.3130 2.00000 126 -6.1364 2.00000 127 -6.0468 2.00000 128 -6.0396 2.00000 129 -5.9532 2.00000 130 -5.9265 2.00000 131 -5.8943 2.00000 132 -5.8393 2.00000 133 -5.5530 2.00000 134 -5.5006 2.00000 135 -5.2646 2.00000 136 -5.2484 2.00000 137 -4.9816 2.00000 138 -4.9328 2.00000 139 -4.8379 2.00000 140 -4.6860 2.00000 141 -4.5787 2.00000 142 -4.4182 2.00000 143 -4.4172 2.00000 144 -4.3637 2.00000 145 -4.2337 2.00000 146 -4.2006 2.00000 147 -3.9762 2.00000 148 -3.9439 2.00000 149 -3.8324 2.00000 150 -3.8192 2.00000 151 -3.7249 2.00000 152 -3.7115 2.00000 153 -3.4731 2.00000 154 -3.4201 2.00000 155 -2.5073 2.00000 156 -2.4243 2.00000 157 -2.2393 2.00000 158 -2.1636 2.00000 159 -1.9641 1.94045 160 -1.9353 1.71573 161 -1.9183 1.44453 162 -0.8165 0.00000 163 -0.0343 0.00000 164 0.0172 0.00000 165 0.6844 0.00000 166 0.9607 0.00000 167 1.2813 0.00000 168 1.5288 0.00000 169 1.6380 0.00000 170 1.6916 0.00000 171 1.9908 0.00000 172 2.0092 0.00000 173 2.2400 0.00000 174 2.3882 0.00000 175 2.4596 0.00000 176 2.7045 0.00000 177 2.7095 0.00000 178 2.8141 0.00000 179 2.9641 0.00000 180 3.0505 0.00000 181 3.0608 0.00000 182 3.1152 0.00000 183 3.1344 0.00000 184 3.2767 0.00000 185 3.3621 0.00000 186 3.3936 0.00000 187 3.6074 0.00000 188 3.6401 0.00000 189 3.7101 0.00000 190 3.7804 0.00000 191 3.8027 0.00000 192 3.8863 0.00000 193 3.9540 0.00000 194 4.0067 0.00000 195 4.1787 0.00000 196 4.2139 0.00000 197 4.2669 0.00000 198 4.3099 0.00000 199 4.4326 0.00000 200 4.4834 0.00000 201 4.5339 0.00000 202 4.7694 0.00000 203 4.8159 0.00000 204 4.8411 0.00000 205 4.8542 0.00000 206 4.8925 0.00000 207 5.1388 0.00000 208 5.1506 0.00000 209 5.2495 0.00000 210 5.3193 0.00000 211 5.3558 0.00000 212 5.3644 0.00000 213 5.3732 0.00000 214 5.5273 0.00000 215 5.5902 0.00000 216 5.5984 0.00000 217 5.6296 0.00000 218 5.6542 0.00000 219 5.7446 0.00000 220 5.7788 0.00000 221 5.7793 0.00000 222 5.8118 0.00000 223 5.8510 0.00000 224 5.8684 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3475 2.00000 2 -28.3397 2.00000 3 -26.3606 2.00000 4 -26.3564 2.00000 5 -25.6441 2.00000 6 -25.6195 2.00000 7 -25.4525 2.00000 8 -25.4111 2.00000 9 -25.1745 2.00000 10 -25.1172 2.00000 11 -25.0346 2.00000 12 -25.0211 2.00000 13 -24.5753 2.00000 14 -24.5699 2.00000 15 -24.4621 2.00000 16 -24.4529 2.00000 17 -24.2532 2.00000 18 -24.2468 2.00000 19 -24.0534 2.00000 20 -24.0300 2.00000 21 -23.9575 2.00000 22 -23.9049 2.00000 23 -23.4333 2.00000 24 -23.4243 2.00000 25 -23.1302 2.00000 26 -23.1235 2.00000 27 -22.1694 2.00000 28 -22.1611 2.00000 29 -21.8685 2.00000 30 -21.8644 2.00000 31 -21.5721 2.00000 32 -21.5278 2.00000 33 -21.2296 2.00000 34 -21.1913 2.00000 35 -20.3818 2.00000 36 -20.3683 2.00000 37 -20.3368 2.00000 38 -20.3208 2.00000 39 -20.0935 2.00000 40 -20.0509 2.00000 41 -14.6582 2.00000 42 -14.4979 2.00000 43 -14.1605 2.00000 44 -14.1514 2.00000 45 -13.6923 2.00000 46 -13.5748 2.00000 47 -13.2882 2.00000 48 -13.2257 2.00000 49 -13.1300 2.00000 50 -13.0189 2.00000 51 -12.8834 2.00000 52 -12.8467 2.00000 53 -12.5326 2.00000 54 -12.4639 2.00000 55 -11.7759 2.00000 56 -11.7753 2.00000 57 -11.4604 2.00000 58 -11.4478 2.00000 59 -11.3609 2.00000 60 -11.3122 2.00000 61 -11.1786 2.00000 62 -11.1646 2.00000 63 -11.0284 2.00000 64 -11.0100 2.00000 65 -10.7980 2.00000 66 -10.7741 2.00000 67 -10.6717 2.00000 68 -10.6521 2.00000 69 -10.5598 2.00000 70 -10.4923 2.00000 71 -10.1628 2.00000 72 -10.0938 2.00000 73 -9.9406 2.00000 74 -9.9300 2.00000 75 -9.9157 2.00000 76 -9.8709 2.00000 77 -9.8123 2.00000 78 -9.7710 2.00000 79 -9.7038 2.00000 80 -9.6228 2.00000 81 -9.5683 2.00000 82 -9.4856 2.00000 83 -9.4351 2.00000 84 -9.3615 2.00000 85 -9.1228 2.00000 86 -8.8467 2.00000 87 -8.6522 2.00000 88 -8.5561 2.00000 89 -8.5237 2.00000 90 -8.4303 2.00000 91 -8.4139 2.00000 92 -8.3486 2.00000 93 -8.2392 2.00000 94 -8.1860 2.00000 95 -8.1105 2.00000 96 -8.1011 2.00000 97 -8.0562 2.00000 98 -8.0147 2.00000 99 -7.9968 2.00000 100 -7.9691 2.00000 101 -7.9094 2.00000 102 -7.8902 2.00000 103 -7.8081 2.00000 104 -7.7865 2.00000 105 -7.7141 2.00000 106 -7.6622 2.00000 107 -7.6104 2.00000 108 -7.5824 2.00000 109 -7.5690 2.00000 110 -7.5257 2.00000 111 -7.4950 2.00000 112 -7.4800 2.00000 113 -7.4660 2.00000 114 -7.3709 2.00000 115 -7.0139 2.00000 116 -6.9656 2.00000 117 -6.8325 2.00000 118 -6.8287 2.00000 119 -6.7361 2.00000 120 -6.7079 2.00000 121 -6.7014 2.00000 122 -6.6721 2.00000 123 -6.4476 2.00000 124 -6.4103 2.00000 125 -6.2540 2.00000 126 -6.1823 2.00000 127 -6.1279 2.00000 128 -6.0826 2.00000 129 -5.9589 2.00000 130 -5.9497 2.00000 131 -5.9265 2.00000 132 -5.9159 2.00000 133 -5.5790 2.00000 134 -5.5345 2.00000 135 -5.2523 2.00000 136 -5.2347 2.00000 137 -4.9964 2.00000 138 -4.9663 2.00000 139 -4.8389 2.00000 140 -4.7833 2.00000 141 -4.5193 2.00000 142 -4.4518 2.00000 143 -4.3638 2.00000 144 -4.3273 2.00000 145 -4.2546 2.00000 146 -4.2515 2.00000 147 -3.9627 2.00000 148 -3.9580 2.00000 149 -3.8190 2.00000 150 -3.8156 2.00000 151 -3.7294 2.00000 152 -3.7264 2.00000 153 -3.4509 2.00000 154 -3.4226 2.00000 155 -2.4793 2.00000 156 -2.4388 2.00000 157 -2.2168 2.00000 158 -2.1800 2.00000 159 -1.9628 1.93536 160 -1.9483 1.84954 161 -1.5646 0.00000 162 -0.8149 0.00000 163 -0.1367 0.00000 164 0.2649 0.00000 165 0.3810 0.00000 166 0.6593 0.00000 167 1.1028 0.00000 168 1.3671 0.00000 169 1.4361 0.00000 170 1.9933 0.00000 171 2.0343 0.00000 172 2.2633 0.00000 173 2.3256 0.00000 174 2.5629 0.00000 175 2.6247 0.00000 176 2.6856 0.00000 177 2.7434 0.00000 178 2.8205 0.00000 179 3.0382 0.00000 180 3.0475 0.00000 181 3.0790 0.00000 182 3.2130 0.00000 183 3.2406 0.00000 184 3.2705 0.00000 185 3.3765 0.00000 186 3.4718 0.00000 187 3.4881 0.00000 188 3.6421 0.00000 189 3.6974 0.00000 190 3.7747 0.00000 191 3.8119 0.00000 192 3.8448 0.00000 193 4.0249 0.00000 194 4.0529 0.00000 195 4.1646 0.00000 196 4.3176 0.00000 197 4.3493 0.00000 198 4.3959 0.00000 199 4.4661 0.00000 200 4.5653 0.00000 201 4.5714 0.00000 202 4.6122 0.00000 203 4.7244 0.00000 204 4.7666 0.00000 205 4.8197 0.00000 206 4.9586 0.00000 207 5.0416 0.00000 208 5.0845 0.00000 209 5.1252 0.00000 210 5.2400 0.00000 211 5.3349 0.00000 212 5.4018 0.00000 213 5.4175 0.00000 214 5.4686 0.00000 215 5.4852 0.00000 216 5.5746 0.00000 217 5.6285 0.00000 218 5.6752 0.00000 219 5.7298 0.00000 220 5.7388 0.00000 221 5.8403 0.00000 222 5.8959 0.00000 223 5.9571 0.00000 224 5.9772 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3457 2.00000 2 -28.3457 2.00000 3 -26.3587 2.00000 4 -26.3587 2.00000 5 -25.6313 2.00000 6 -25.6313 2.00000 7 -25.4410 2.00000 8 -25.4410 2.00000 9 -25.1203 2.00000 10 -25.1203 2.00000 11 -25.0314 2.00000 12 -25.0314 2.00000 13 -24.5348 2.00000 14 -24.5348 2.00000 15 -24.4583 2.00000 16 -24.4581 2.00000 17 -24.1979 2.00000 18 -24.1979 2.00000 19 -24.1321 2.00000 20 -24.1321 2.00000 21 -23.9522 2.00000 22 -23.9522 2.00000 23 -23.4261 2.00000 24 -23.4260 2.00000 25 -23.1290 2.00000 26 -23.1289 2.00000 27 -22.1693 2.00000 28 -22.1692 2.00000 29 -21.8410 2.00000 30 -21.8409 2.00000 31 -21.5698 2.00000 32 -21.5697 2.00000 33 -21.2155 2.00000 34 -21.2154 2.00000 35 -20.3800 2.00000 36 -20.3800 2.00000 37 -20.3146 2.00000 38 -20.3146 2.00000 39 -20.0775 2.00000 40 -20.0774 2.00000 41 -14.5248 2.00000 42 -14.5248 2.00000 43 -14.1561 2.00000 44 -14.1561 2.00000 45 -13.5193 2.00000 46 -13.5193 2.00000 47 -13.2705 2.00000 48 -13.2705 2.00000 49 -13.0611 2.00000 50 -13.0611 2.00000 51 -12.8545 2.00000 52 -12.8545 2.00000 53 -12.5999 2.00000 54 -12.5999 2.00000 55 -11.6424 2.00000 56 -11.6424 2.00000 57 -11.5709 2.00000 58 -11.5709 2.00000 59 -11.4466 2.00000 60 -11.4466 2.00000 61 -11.2524 2.00000 62 -11.2524 2.00000 63 -11.0239 2.00000 64 -11.0239 2.00000 65 -10.7509 2.00000 66 -10.7508 2.00000 67 -10.6832 2.00000 68 -10.6832 2.00000 69 -10.5926 2.00000 70 -10.5926 2.00000 71 -10.0975 2.00000 72 -10.0975 2.00000 73 -9.9710 2.00000 74 -9.9710 2.00000 75 -9.9170 2.00000 76 -9.9170 2.00000 77 -9.6788 2.00000 78 -9.6788 2.00000 79 -9.6115 2.00000 80 -9.6115 2.00000 81 -9.6070 2.00000 82 -9.6070 2.00000 83 -9.4468 2.00000 84 -9.4468 2.00000 85 -8.9847 2.00000 86 -8.9847 2.00000 87 -8.5786 2.00000 88 -8.5786 2.00000 89 -8.4470 2.00000 90 -8.4470 2.00000 91 -8.3267 2.00000 92 -8.3267 2.00000 93 -8.2794 2.00000 94 -8.2794 2.00000 95 -8.1424 2.00000 96 -8.1424 2.00000 97 -8.0373 2.00000 98 -8.0372 2.00000 99 -7.9348 2.00000 100 -7.9348 2.00000 101 -7.8213 2.00000 102 -7.8213 2.00000 103 -7.7211 2.00000 104 -7.7211 2.00000 105 -7.6581 2.00000 106 -7.6581 2.00000 107 -7.6013 2.00000 108 -7.6013 2.00000 109 -7.5767 2.00000 110 -7.5767 2.00000 111 -7.5377 2.00000 112 -7.5377 2.00000 113 -7.3780 2.00000 114 -7.3780 2.00000 115 -7.0699 2.00000 116 -7.0699 2.00000 117 -6.8488 2.00000 118 -6.8487 2.00000 119 -6.7355 2.00000 120 -6.7355 2.00000 121 -6.6660 2.00000 122 -6.6660 2.00000 123 -6.4705 2.00000 124 -6.4705 2.00000 125 -6.1751 2.00000 126 -6.1751 2.00000 127 -6.0787 2.00000 128 -6.0787 2.00000 129 -5.9434 2.00000 130 -5.9434 2.00000 131 -5.8625 2.00000 132 -5.8625 2.00000 133 -5.5185 2.00000 134 -5.5185 2.00000 135 -5.2677 2.00000 136 -5.2677 2.00000 137 -4.9538 2.00000 138 -4.9537 2.00000 139 -4.7423 2.00000 140 -4.7423 2.00000 141 -4.4957 2.00000 142 -4.4957 2.00000 143 -4.3857 2.00000 144 -4.3857 2.00000 145 -4.2514 2.00000 146 -4.2513 2.00000 147 -3.9569 2.00000 148 -3.9569 2.00000 149 -3.8102 2.00000 150 -3.8101 2.00000 151 -3.7380 2.00000 152 -3.7379 2.00000 153 -3.4426 2.00000 154 -3.4426 2.00000 155 -2.4620 2.00000 156 -2.4619 2.00000 157 -2.2007 2.00000 158 -2.2007 2.00000 159 -1.9526 1.88109 160 -1.9525 1.88072 161 -1.5254 0.00000 162 -1.5254 0.00000 163 0.3735 0.00000 164 0.3735 0.00000 165 0.8407 0.00000 166 0.8407 0.00000 167 1.2628 0.00000 168 1.2628 0.00000 169 1.4735 0.00000 170 1.4735 0.00000 171 1.8312 0.00000 172 1.8312 0.00000 173 2.3862 0.00000 174 2.3862 0.00000 175 2.6216 0.00000 176 2.6216 0.00000 177 2.8184 0.00000 178 2.8184 0.00000 179 3.0205 0.00000 180 3.0205 0.00000 181 3.1275 0.00000 182 3.1275 0.00000 183 3.2169 0.00000 184 3.2169 0.00000 185 3.4653 0.00000 186 3.4653 0.00000 187 3.5927 0.00000 188 3.5927 0.00000 189 3.7420 0.00000 190 3.7421 0.00000 191 3.8818 0.00000 192 3.8818 0.00000 193 4.1039 0.00000 194 4.1039 0.00000 195 4.2675 0.00000 196 4.2675 0.00000 197 4.3512 0.00000 198 4.3512 0.00000 199 4.4654 0.00000 200 4.4654 0.00000 201 4.6334 0.00000 202 4.6334 0.00000 203 4.7666 0.00000 204 4.7666 0.00000 205 4.8443 0.00000 206 4.8443 0.00000 207 5.0098 0.00000 208 5.0098 0.00000 209 5.1623 0.00000 210 5.1623 0.00000 211 5.2326 0.00000 212 5.2326 0.00000 213 5.3726 0.00000 214 5.3726 0.00000 215 5.4891 0.00000 216 5.4891 0.00000 217 5.6065 0.00000 218 5.6065 0.00000 219 5.6841 0.00000 220 5.6841 0.00000 221 5.8078 0.00000 222 5.8078 0.00000 223 5.9208 0.00000 224 5.9208 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3445 2.00000 2 -28.3427 2.00000 3 -26.3591 2.00000 4 -26.3578 2.00000 5 -25.6533 2.00000 6 -25.6026 2.00000 7 -25.4644 2.00000 8 -25.4251 2.00000 9 -25.1247 2.00000 10 -25.1145 2.00000 11 -25.0589 2.00000 12 -25.0260 2.00000 13 -24.5845 2.00000 14 -24.5688 2.00000 15 -24.4578 2.00000 16 -24.4573 2.00000 17 -24.2503 2.00000 18 -24.2499 2.00000 19 -24.0615 2.00000 20 -24.0161 2.00000 21 -23.9550 2.00000 22 -23.9099 2.00000 23 -23.4306 2.00000 24 -23.4267 2.00000 25 -23.1327 2.00000 26 -23.1212 2.00000 27 -22.1672 2.00000 28 -22.1636 2.00000 29 -21.8757 2.00000 30 -21.8611 2.00000 31 -21.5621 2.00000 32 -21.5273 2.00000 33 -21.2421 2.00000 34 -21.1850 2.00000 35 -20.3844 2.00000 36 -20.3681 2.00000 37 -20.3331 2.00000 38 -20.3232 2.00000 39 -20.0918 2.00000 40 -20.0516 2.00000 41 -14.6517 2.00000 42 -14.5145 2.00000 43 -14.1633 2.00000 44 -14.1508 2.00000 45 -13.7366 2.00000 46 -13.3851 2.00000 47 -13.3045 2.00000 48 -13.2818 2.00000 49 -13.1432 2.00000 50 -13.0488 2.00000 51 -12.9010 2.00000 52 -12.8600 2.00000 53 -12.5428 2.00000 54 -12.5057 2.00000 55 -11.7138 2.00000 56 -11.6122 2.00000 57 -11.5310 2.00000 58 -11.5096 2.00000 59 -11.4228 2.00000 60 -11.3067 2.00000 61 -11.1864 2.00000 62 -11.1624 2.00000 63 -10.9986 2.00000 64 -10.9809 2.00000 65 -10.8083 2.00000 66 -10.7594 2.00000 67 -10.6697 2.00000 68 -10.6447 2.00000 69 -10.6094 2.00000 70 -10.5104 2.00000 71 -10.1227 2.00000 72 -10.0640 2.00000 73 -9.9695 2.00000 74 -9.9310 2.00000 75 -9.9113 2.00000 76 -9.8810 2.00000 77 -9.8028 2.00000 78 -9.7479 2.00000 79 -9.7072 2.00000 80 -9.6108 2.00000 81 -9.5562 2.00000 82 -9.5301 2.00000 83 -9.4275 2.00000 84 -9.3470 2.00000 85 -9.0519 2.00000 86 -9.0433 2.00000 87 -8.6617 2.00000 88 -8.5430 2.00000 89 -8.4754 2.00000 90 -8.4526 2.00000 91 -8.4236 2.00000 92 -8.3618 2.00000 93 -8.2361 2.00000 94 -8.1873 2.00000 95 -8.1562 2.00000 96 -8.0787 2.00000 97 -8.0364 2.00000 98 -8.0308 2.00000 99 -7.9937 2.00000 100 -7.9397 2.00000 101 -7.8711 2.00000 102 -7.8243 2.00000 103 -7.7583 2.00000 104 -7.7448 2.00000 105 -7.6777 2.00000 106 -7.6720 2.00000 107 -7.6177 2.00000 108 -7.5992 2.00000 109 -7.5746 2.00000 110 -7.5356 2.00000 111 -7.4970 2.00000 112 -7.4825 2.00000 113 -7.4120 2.00000 114 -7.4087 2.00000 115 -7.1207 2.00000 116 -7.0424 2.00000 117 -6.8999 2.00000 118 -6.7943 2.00000 119 -6.7324 2.00000 120 -6.7303 2.00000 121 -6.6713 2.00000 122 -6.6048 2.00000 123 -6.4901 2.00000 124 -6.3234 2.00000 125 -6.2258 2.00000 126 -6.2100 2.00000 127 -6.1662 2.00000 128 -6.1123 2.00000 129 -5.9608 2.00000 130 -5.9489 2.00000 131 -5.9207 2.00000 132 -5.9151 2.00000 133 -5.6063 2.00000 134 -5.4828 2.00000 135 -5.2498 2.00000 136 -5.2274 2.00000 137 -4.9889 2.00000 138 -4.9688 2.00000 139 -4.8498 2.00000 140 -4.7692 2.00000 141 -4.4925 2.00000 142 -4.4803 2.00000 143 -4.3883 2.00000 144 -4.3269 2.00000 145 -4.2587 2.00000 146 -4.2333 2.00000 147 -3.9675 2.00000 148 -3.9481 2.00000 149 -3.8405 2.00000 150 -3.8001 2.00000 151 -3.7551 2.00000 152 -3.7147 2.00000 153 -3.4381 2.00000 154 -3.4270 2.00000 155 -2.4937 2.00000 156 -2.4344 2.00000 157 -2.2149 2.00000 158 -2.1733 2.00000 159 -1.9574 1.91001 160 -1.9515 1.87384 161 -1.2294 0.00000 162 -1.2283 0.00000 163 -0.2023 0.00000 164 -0.0429 0.00000 165 0.7459 0.00000 166 0.8658 0.00000 167 1.2015 0.00000 168 1.5917 0.00000 169 1.6715 0.00000 170 1.7162 0.00000 171 1.9165 0.00000 172 1.9622 0.00000 173 2.4426 0.00000 174 2.5095 0.00000 175 2.5725 0.00000 176 2.6849 0.00000 177 2.7302 0.00000 178 2.8070 0.00000 179 2.9141 0.00000 180 3.0165 0.00000 181 3.1659 0.00000 182 3.2285 0.00000 183 3.2897 0.00000 184 3.2991 0.00000 185 3.3378 0.00000 186 3.3715 0.00000 187 3.5232 0.00000 188 3.5844 0.00000 189 3.6332 0.00000 190 3.7596 0.00000 191 3.8661 0.00000 192 3.8767 0.00000 193 3.9773 0.00000 194 4.0543 0.00000 195 4.2217 0.00000 196 4.2240 0.00000 197 4.3247 0.00000 198 4.3515 0.00000 199 4.4544 0.00000 200 4.5388 0.00000 201 4.6987 0.00000 202 4.7024 0.00000 203 4.8289 0.00000 204 4.8302 0.00000 205 4.8977 0.00000 206 5.0031 0.00000 207 5.0639 0.00000 208 5.0663 0.00000 209 5.1665 0.00000 210 5.1690 0.00000 211 5.2818 0.00000 212 5.3297 0.00000 213 5.4470 0.00000 214 5.4943 0.00000 215 5.5242 0.00000 216 5.5812 0.00000 217 5.5835 0.00000 218 5.5956 0.00000 219 5.6682 0.00000 220 5.7341 0.00000 221 5.7725 0.00000 222 5.8360 0.00000 223 5.8546 0.00000 224 5.9640 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.001 0.006 -0.004 9.682 30.960 0.001 0.010 -0.008 0.003 0.022 -0.016 0.000 0.001 6.911 0.001 -0.000 10.344 0.001 -0.001 0.002 0.010 0.001 6.912 0.001 0.001 10.346 0.002 -0.002 -0.008 -0.000 0.001 6.911 -0.001 0.002 10.344 0.001 0.003 10.344 0.001 -0.001 14.563 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.566 0.003 -0.004 -0.016 -0.001 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.001 0.002 0.007 0.001 0.000 0.007 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.009 -0.000 -0.001 -0.000 0.001 -0.004 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.007 -0.040 0.026 0.001 0.005 -0.004 0.005 0.003 -0.009 -0.018 0.014 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.007 -0.000 0.096 0.000 0.002 -0.010 -0.000 -0.000 0.001 0.002 0.003 -0.001 -0.007 -0.040 0.001 0.000 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.026 -0.002 0.002 -0.010 0.111 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.018 0.001 0.001 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.005 -0.000 0.001 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.018 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.007 -0.011 0.001 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289696 Edisp (eV): -5.15324 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78052.59545 78012.13180-84605.08435 -158.40494 585.24979 5.59094 Hartree 82806.78178 82993.11723-77069.53976 -53.87642 282.89977 28.91946 E(xc) -1469.03750 -1470.44916 -1471.86604 -0.63191 1.59476 -0.16546 Local ************************157351.30823 186.60128 -795.56845 -44.72840 n-local -843.52353 -838.01729 -852.82213 -1.48844 2.80318 0.94216 augment 205.01655 213.16468 217.22197 1.59804 -4.81647 0.73789 Kinetic 6038.81766 6142.66941 6219.71514 25.04302 -72.28639 9.57573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67347 -6.71743 -5.70910 0.04372 0.09526 -0.05276 ------------------------------------------------------------------------------------- Total 0.90381 -4.19350 -4.03740 -1.11566 -0.02855 0.81956 in kB 0.78017 -3.61984 -3.48509 -0.96304 -0.02464 0.70745 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.466E+01 -.409E+01 0.148E+03 -.379E+01 0.391E+01 -.150E+03 -.924E+00 0.232E+00 0.134E+01 -.216E-03 0.216E-03 -.746E-03 0.466E+01 -.409E+01 0.148E+03 -.379E+01 0.391E+01 -.150E+03 -.924E+00 0.232E+00 0.134E+01 -.154E-03 -.240E-03 -.784E-03 0.537E+01 -.305E+01 -.278E+03 -.546E+01 0.255E+01 0.277E+03 0.128E+00 0.527E+00 0.127E+01 0.167E-03 0.870E-04 0.106E-02 0.537E+01 -.305E+01 -.278E+03 -.546E+01 0.255E+01 0.277E+03 0.128E+00 0.527E+00 0.127E+01 0.168E-03 0.758E-04 0.106E-02 -.550E+00 -.981E+01 -.277E+03 0.481E+00 0.122E+02 0.272E+03 0.437E-01 -.257E+01 0.468E+01 0.310E-04 0.147E-02 0.221E-02 0.412E+00 0.697E+01 0.988E+03 -.199E+01 -.898E+01 -.994E+03 0.168E+01 0.193E+01 0.629E+01 -.180E-02 -.618E-03 -.610E-02 -.550E+00 -.981E+01 -.277E+03 0.481E+00 0.122E+02 0.272E+03 0.437E-01 -.257E+01 0.468E+01 0.142E-04 0.138E-02 0.211E-02 0.412E+00 0.697E+01 0.988E+03 -.199E+01 -.898E+01 -.994E+03 0.168E+01 0.193E+01 0.629E+01 -.167E-02 -.337E-03 -.425E-02 -.187E+03 0.110E+03 -.211E+03 0.223E+03 -.131E+03 0.204E+03 -.357E+02 0.214E+02 0.698E+01 -.346E-03 0.881E-03 -.654E-03 0.209E+03 -.171E+03 0.108E+04 -.240E+03 0.202E+03 -.110E+04 0.317E+02 -.304E+02 0.127E+02 0.596E-03 -.202E-02 -.616E-02 -.187E+03 0.110E+03 -.211E+03 0.223E+03 -.131E+03 0.204E+03 -.357E+02 0.214E+02 0.698E+01 -.353E-03 0.901E-03 -.525E-03 0.209E+03 -.171E+03 0.108E+04 -.240E+03 0.202E+03 -.110E+04 0.317E+02 -.304E+02 0.127E+02 0.256E-02 -.550E-02 -.640E-02 -.248E+02 -.842E+02 -.840E+03 0.274E+02 0.952E+02 0.875E+03 -.255E+01 -.108E+02 -.342E+02 0.282E-02 0.585E-04 0.358E-03 0.426E+01 0.216E+03 0.127E+04 -.559E+01 -.255E+03 -.131E+04 0.137E+01 0.382E+02 0.377E+02 -.512E-03 0.444E-03 -.142E-02 -.248E+02 -.842E+02 -.840E+03 0.274E+02 0.952E+02 0.875E+03 -.255E+01 -.108E+02 -.342E+02 0.281E-02 0.835E-05 0.331E-03 0.426E+01 0.216E+03 0.127E+04 -.559E+01 -.255E+03 -.131E+04 0.137E+01 0.382E+02 0.377E+02 -.448E-03 -.172E-02 -.346E-02 -.624E+01 -.203E+03 0.597E+02 0.771E+01 0.243E+03 -.910E+02 -.150E+01 -.399E+02 0.311E+02 -.306E-04 0.153E-02 0.439E-02 0.514E+02 0.114E+03 0.504E+03 -.572E+02 -.128E+03 -.475E+03 0.585E+01 0.140E+02 -.295E+02 -.257E-02 -.122E-02 -.522E-02 -.624E+01 -.203E+03 0.597E+02 0.771E+01 0.243E+03 -.910E+02 -.150E+01 -.399E+02 0.311E+02 -.667E-04 0.127E-02 0.438E-02 0.514E+02 0.114E+03 0.504E+03 -.572E+02 -.128E+03 -.475E+03 0.585E+01 0.140E+02 -.295E+02 -.257E-02 -.222E-02 -.307E-02 0.176E+03 0.130E+03 -.199E+03 -.208E+03 -.156E+03 0.190E+03 0.322E+02 0.258E+02 0.912E+01 -.526E-03 0.136E-02 0.255E-02 -.251E+03 -.893E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.365E+02 -.177E+02 0.627E+01 -.147E-02 -.324E-02 -.416E-02 0.176E+03 0.130E+03 -.199E+03 -.208E+03 -.156E+03 0.190E+03 0.322E+02 0.258E+02 0.912E+01 -.552E-03 0.135E-02 0.238E-02 -.251E+03 -.893E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.365E+02 -.177E+02 0.627E+01 0.139E-03 -.127E-02 -.439E-02 -.245E+02 -.238E+02 0.238E+03 0.162E+02 0.273E+02 -.278E+03 0.828E+01 -.364E+01 0.397E+02 0.130E-02 0.864E-03 -.174E-03 0.265E+02 0.361E+02 0.563E+03 -.210E+02 -.464E+02 -.535E+03 -.553E+01 0.104E+02 -.280E+02 0.328E-03 -.869E-03 -.367E-02 -.245E+02 -.238E+02 0.238E+03 0.162E+02 0.273E+02 -.278E+03 0.828E+01 -.364E+01 0.397E+02 0.113E-02 0.357E-03 0.164E-03 0.265E+02 0.361E+02 0.563E+03 -.210E+02 -.464E+02 -.535E+03 -.553E+01 0.104E+02 -.280E+02 0.141E-02 -.307E-02 -.391E-02 -.299E+02 0.413E+02 0.732E+02 0.673E+02 -.606E+02 -.683E+02 -.374E+02 0.194E+02 -.491E+01 -.927E-03 -.481E-03 0.292E-03 0.552E+02 -.559E+02 0.787E+03 -.818E+02 0.683E+02 -.780E+03 0.266E+02 -.125E+02 -.739E+01 0.170E-02 0.242E-02 -.418E-02 -.299E+02 0.413E+02 0.732E+02 0.673E+02 -.606E+02 -.683E+02 -.374E+02 0.194E+02 -.491E+01 -.105E-02 -.160E-04 0.184E-03 0.552E+02 -.559E+02 0.787E+03 -.818E+02 0.683E+02 -.780E+03 0.266E+02 -.125E+02 -.739E+01 0.262E-02 0.507E-02 -.436E-02 0.417E+02 -.208E+02 0.208E+03 -.632E+02 0.383E+02 -.182E+03 0.215E+02 -.174E+02 -.258E+02 0.223E-03 -.164E-02 0.300E-03 -.461E+02 -.548E+01 0.495E+03 0.319E+02 -.108E+02 -.470E+03 0.141E+02 0.163E+02 -.250E+02 0.979E-03 0.995E-03 -.188E-03 0.417E+02 -.208E+02 0.208E+03 -.632E+02 0.383E+02 -.182E+03 0.215E+02 -.174E+02 -.258E+02 0.162E-03 -.224E-02 -.719E-03 -.461E+02 -.548E+01 0.495E+03 0.319E+02 -.108E+02 -.470E+03 0.141E+02 0.163E+02 -.250E+02 0.156E-02 0.842E-03 0.607E-03 0.681E+01 -.340E+01 -.750E+03 -.239E+02 0.666E+01 0.778E+03 0.171E+02 -.321E+01 -.270E+02 0.113E-02 0.117E-02 0.547E-03 -.171E+01 -.113E+01 -.108E+04 -.821E+01 0.304E+02 0.110E+04 0.979E+01 -.292E+02 -.219E+02 0.253E-02 -.250E-02 0.120E-02 0.681E+01 -.340E+01 -.750E+03 -.239E+02 0.666E+01 0.778E+03 0.171E+02 -.321E+01 -.270E+02 0.113E-02 0.113E-02 0.567E-03 -.171E+01 -.113E+01 -.108E+04 -.821E+01 0.304E+02 0.110E+04 0.979E+01 -.292E+02 -.219E+02 0.253E-02 -.252E-02 0.118E-02 0.798E+01 -.527E+01 -.782E+03 0.655E+01 0.859E+01 0.812E+03 -.145E+02 -.333E+01 -.292E+02 -.308E-02 -.108E-02 0.611E-02 -.306E+02 0.508E+01 -.105E+04 0.659E+02 0.630E+01 0.105E+04 -.354E+02 -.115E+02 -.324E+01 -.626E-03 0.112E-02 0.650E-02 0.798E+01 -.527E+01 -.782E+03 0.655E+01 0.859E+01 0.812E+03 -.145E+02 -.333E+01 -.292E+02 -.308E-02 -.104E-02 0.609E-02 -.306E+02 0.508E+01 -.105E+04 0.659E+02 0.630E+01 0.105E+04 -.354E+02 -.115E+02 -.324E+01 -.626E-03 0.113E-02 0.652E-02 0.766E+01 -.500E+02 -.108E+04 -.414E+01 0.689E+02 0.104E+04 -.346E+01 -.190E+02 0.382E+02 0.432E-02 -.117E-02 0.586E-02 0.103E+02 0.312E+01 -.452E+03 -.108E+02 0.708E+00 0.482E+03 0.449E+00 -.375E+01 -.294E+02 -.237E-02 -.804E-03 -.160E-02 0.766E+01 -.500E+02 -.108E+04 -.414E+01 0.689E+02 0.104E+04 -.346E+01 -.190E+02 0.382E+02 0.432E-02 -.116E-02 0.586E-02 0.103E+02 0.312E+01 -.452E+03 -.108E+02 0.708E+00 0.482E+03 0.449E+00 -.375E+01 -.294E+02 -.237E-02 -.745E-03 -.151E-02 0.117E+02 -.425E+02 -.309E+02 -.140E+02 0.477E+02 0.368E+02 0.234E+01 -.518E+01 -.595E+01 0.759E-04 0.121E-03 0.156E-03 0.116E+01 0.181E+02 0.174E+03 0.839E+00 -.213E+02 -.179E+03 -.201E+01 0.314E+01 0.533E+01 -.238E-03 0.192E-03 -.565E-03 0.117E+02 -.425E+02 -.309E+02 -.140E+02 0.477E+02 0.368E+02 0.234E+01 -.518E+01 -.595E+01 0.662E-04 0.866E-04 0.208E-03 0.116E+01 0.181E+02 0.174E+03 0.839E+00 -.213E+02 -.179E+03 -.201E+01 0.314E+01 0.533E+01 0.102E-03 -.283E-03 -.726E-03 -.470E+02 0.369E+02 0.909E+00 0.525E+02 -.420E+02 0.229E+01 -.549E+01 0.516E+01 -.320E+01 0.181E-03 -.152E-04 0.150E-03 0.348E+02 -.211E+02 0.122E+03 -.394E+02 0.259E+02 -.124E+03 0.458E+01 -.479E+01 0.173E+01 -.133E-03 0.203E-03 -.758E-03 -.470E+02 0.369E+02 0.909E+00 0.525E+02 -.420E+02 0.229E+01 -.549E+01 0.516E+01 -.320E+01 0.153E-03 -.992E-04 0.182E-03 0.348E+02 -.211E+02 0.122E+03 -.394E+02 0.259E+02 -.124E+03 0.458E+01 -.479E+01 0.173E+01 0.215E-04 -.241E-03 -.559E-03 0.637E+02 0.310E+02 0.552E+02 -.706E+02 -.344E+02 -.585E+02 0.691E+01 0.341E+01 0.327E+01 -.157E-04 -.487E-04 0.303E-04 -.378E+02 -.199E+02 0.116E+03 0.442E+02 0.233E+02 -.115E+03 -.643E+01 -.336E+01 -.724E+00 -.476E-04 0.357E-05 -.701E-03 0.637E+02 0.310E+02 0.552E+02 -.706E+02 -.344E+02 -.585E+02 0.691E+01 0.341E+01 0.327E+01 -.394E-04 0.586E-04 0.217E-04 -.378E+02 -.199E+02 0.116E+03 0.442E+02 0.233E+02 -.115E+03 -.643E+01 -.336E+01 -.724E+00 0.272E-03 0.431E-03 -.896E-03 0.222E+02 -.572E+02 -.140E+02 -.241E+02 0.645E+02 0.168E+02 0.191E+01 -.742E+01 -.290E+01 -.561E-04 -.104E-03 0.625E-04 -.121E+02 0.293E+02 0.194E+03 0.130E+02 -.353E+02 -.198E+03 -.924E+00 0.601E+01 0.461E+01 -.426E-04 -.313E-03 -.997E-03 0.222E+02 -.572E+02 -.140E+02 -.241E+02 0.645E+02 0.168E+02 0.191E+01 -.742E+01 -.290E+01 -.729E-04 -.544E-04 0.116E-04 -.121E+02 0.293E+02 0.194E+03 0.130E+02 -.353E+02 -.198E+03 -.924E+00 0.601E+01 0.461E+01 0.183E-03 0.388E-03 -.997E-03 -.684E+02 -.101E+01 0.559E+02 0.762E+02 0.260E+00 -.573E+02 -.779E+01 0.734E+00 0.132E+01 0.832E-04 -.917E-04 -.174E-04 0.516E+00 -.410E+01 0.157E+03 -.346E+01 0.463E+01 -.162E+03 0.304E+01 -.573E+00 0.473E+01 -.202E-03 -.182E-05 -.947E-03 -.684E+02 -.101E+01 0.559E+02 0.762E+02 0.260E+00 -.573E+02 -.779E+01 0.734E+00 0.132E+01 0.358E-04 -.185E-03 -.208E-03 0.515E+00 -.410E+01 0.157E+03 -.346E+01 0.463E+01 -.162E+03 0.304E+01 -.573E+00 0.473E+01 0.141E-03 -.124E-04 -.571E-03 0.285E+02 0.370E+02 0.850E+02 -.310E+02 -.418E+02 -.891E+02 0.241E+01 0.472E+01 0.411E+01 -.334E-04 -.151E-03 -.282E-03 -.592E+02 -.399E+02 0.106E+03 0.658E+02 0.442E+02 -.107E+03 -.666E+01 -.436E+01 0.121E+01 0.560E-04 0.999E-05 -.461E-03 0.285E+02 0.370E+02 0.850E+02 -.310E+02 -.418E+02 -.891E+02 0.241E+01 0.472E+01 0.411E+01 -.249E-04 -.198E-03 -.594E-03 -.592E+02 -.399E+02 0.106E+03 0.658E+02 0.442E+02 -.107E+03 -.666E+01 -.436E+01 0.121E+01 0.762E-04 0.900E-04 -.355E-03 0.316E+01 -.157E+02 -.452E+02 -.426E+01 0.196E+02 0.399E+02 0.110E+01 -.385E+01 0.533E+01 0.177E-03 -.245E-03 0.513E-03 0.206E+02 0.779E+02 -.179E+03 -.224E+02 -.862E+02 0.180E+03 0.184E+01 0.812E+01 -.353E+00 0.206E-03 0.175E-03 0.546E-03 0.316E+01 -.157E+02 -.452E+02 -.426E+01 0.196E+02 0.399E+02 0.110E+01 -.385E+01 0.533E+01 0.177E-03 -.253E-03 0.522E-03 0.206E+02 0.779E+02 -.179E+03 -.224E+02 -.862E+02 0.180E+03 0.184E+01 0.812E+01 -.353E+00 0.206E-03 0.174E-03 0.543E-03 -.491E+02 0.183E+02 -.101E+03 0.551E+02 -.225E+02 0.992E+02 -.595E+01 0.426E+01 0.150E+01 -.206E-04 0.126E-03 0.329E-03 -.425E+02 0.144E+01 -.128E+03 0.480E+02 -.854E+00 0.124E+03 -.533E+01 -.568E+00 0.452E+01 -.132E-03 -.115E-03 0.735E-03 -.491E+02 0.183E+02 -.101E+03 0.551E+02 -.225E+02 0.992E+02 -.595E+01 0.426E+01 0.150E+01 -.219E-04 0.117E-03 0.331E-03 -.425E+02 0.144E+01 -.128E+03 0.480E+02 -.854E+00 0.124E+03 -.533E+01 -.568E+00 0.452E+01 -.132E-03 -.119E-03 0.731E-03 0.450E+02 0.208E+02 -.107E+03 -.510E+02 -.250E+02 0.106E+03 0.591E+01 0.425E+01 0.150E+01 -.293E-03 -.924E-04 0.442E-03 0.684E+02 -.199E+02 -.221E+03 -.753E+02 0.217E+02 0.225E+03 0.698E+01 -.182E+01 -.403E+01 -.188E-03 0.355E-04 0.789E-03 0.450E+02 0.208E+02 -.107E+03 -.510E+02 -.250E+02 0.106E+03 0.591E+01 0.425E+01 0.150E+01 -.294E-03 -.840E-04 0.440E-03 0.684E+02 -.199E+02 -.221E+03 -.753E+02 0.217E+02 0.225E+03 0.698E+01 -.182E+01 -.403E+01 -.188E-03 0.368E-04 0.791E-03 -.256E+01 -.233E+02 -.497E+02 0.360E+01 0.278E+02 0.441E+02 -.112E+01 -.448E+01 0.556E+01 -.956E-04 0.213E-03 0.201E-03 0.552E+01 0.462E+02 -.128E+03 -.712E+01 -.518E+02 0.124E+03 0.165E+01 0.567E+01 0.402E+01 -.148E-03 -.365E-03 0.372E-03 -.256E+01 -.233E+02 -.497E+02 0.360E+01 0.278E+02 0.441E+02 -.112E+01 -.448E+01 0.556E+01 -.971E-04 0.222E-03 0.190E-03 0.552E+01 0.462E+02 -.128E+03 -.712E+01 -.518E+02 0.124E+03 0.165E+01 0.567E+01 0.402E+01 -.148E-03 -.366E-03 0.376E-03 0.697E+02 -.552E+01 -.231E+03 -.763E+02 0.583E+01 0.236E+03 0.667E+01 -.284E+00 -.486E+01 0.871E-04 0.207E-05 0.993E-03 0.382E+02 -.154E+00 -.220E+00 -.445E+02 -.107E+00 -.487E+01 0.631E+01 0.242E+00 0.507E+01 0.173E-03 -.389E-04 0.321E-03 0.697E+02 -.552E+01 -.231E+03 -.763E+02 0.583E+01 0.236E+03 0.667E+01 -.284E+00 -.486E+01 0.868E-04 0.285E-05 0.993E-03 0.382E+02 -.154E+00 -.220E+00 -.445E+02 -.107E+00 -.487E+01 0.631E+01 0.242E+00 0.507E+01 0.168E-03 -.254E-04 0.343E-03 -.624E+02 0.291E+02 -.229E+03 0.686E+02 -.326E+02 0.233E+03 -.623E+01 0.344E+01 -.422E+01 0.197E-04 0.176E-03 0.677E-03 -.308E+02 0.145E+02 -.170E+02 0.370E+02 -.164E+02 0.133E+02 -.620E+01 0.194E+01 0.371E+01 -.115E-03 -.162E-04 0.167E-03 -.624E+02 0.291E+02 -.229E+03 0.686E+02 -.326E+02 0.233E+03 -.623E+01 0.344E+01 -.422E+01 0.197E-04 0.175E-03 0.677E-03 -.308E+02 0.145E+02 -.170E+02 0.370E+02 -.164E+02 0.133E+02 -.620E+01 0.194E+01 0.371E+01 -.116E-03 -.260E-04 0.143E-03 ----------------------------------------------------------------------------------------------- 0.104E+02 0.848E+02 0.783E+02 -.163E-12 0.426E-13 0.300E-12 -.104E+02 -.848E+02 -.783E+02 0.911E-02 -.121E-01 -.150E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08022 -0.10112 15.09584 -0.032497 0.050027 0.045751 3.52502 4.84917 15.09584 -0.032497 0.050027 0.045751 6.79938 9.11457 21.18873 0.047906 0.006118 -0.012172 3.19415 4.16427 21.18873 0.047906 0.006118 -0.012172 3.15338 8.08522 18.84620 -0.008577 -0.202646 0.172493 3.86500 1.68486 12.53860 0.089893 -0.077190 0.204149 6.75862 3.13492 18.84620 -0.008577 -0.202646 0.172493 0.25977 6.63516 12.53860 0.089893 -0.077190 0.204149 0.78777 2.30995 18.72300 -0.014551 0.012742 -0.120212 6.42902 7.66857 12.37709 -0.046077 0.110756 -0.014480 4.39300 7.26024 18.72300 -0.014551 0.012742 -0.120212 2.82378 2.71827 12.37709 -0.046077 0.110756 -0.014480 3.11646 8.61982 20.29198 0.061410 0.145801 0.084468 3.82706 0.64175 11.54327 0.036203 -0.030542 -0.070717 6.72169 3.66952 20.29198 0.061410 0.145801 0.084468 0.22182 5.59205 11.54327 0.036203 -0.030542 -0.070717 3.14927 9.21512 17.94695 -0.033528 0.085321 -0.232944 3.64020 1.03162 13.95507 0.029638 0.064432 -0.027490 6.75451 4.26482 17.94695 -0.033528 0.085321 -0.232944 0.03497 5.98191 13.95507 0.029638 0.064432 -0.027490 1.97612 7.17409 18.69675 0.032842 -0.010916 0.028836 5.22013 2.35173 12.63550 -0.054418 -0.010540 0.051821 5.58135 2.22380 18.69675 0.032842 -0.010916 0.028836 1.61490 7.30202 12.63550 -0.054418 -0.010540 0.051821 1.39477 0.78732 16.35520 -0.017464 -0.090108 0.033472 5.36926 8.94745 14.34598 0.017575 0.138376 -0.012164 5.00000 5.73761 16.35520 -0.017464 -0.090108 0.033472 1.76403 3.99716 14.34598 0.017575 0.138376 -0.012164 2.25021 4.90959 16.91517 0.044497 0.076224 0.048961 4.85262 4.82823 13.62807 0.026100 -0.080727 -0.056781 5.85544 -0.04071 16.91517 0.044497 0.076224 0.048961 1.24739 9.77852 13.62807 0.026100 -0.080727 -0.056781 0.56165 7.86271 15.75495 -0.025747 -0.027981 0.022203 6.64692 1.95193 14.72267 -0.085269 0.017425 -0.101642 4.16689 2.91242 15.75495 -0.025747 -0.027981 0.022203 3.04168 6.90222 14.72267 -0.085269 0.017425 -0.101642 1.13936 0.56507 20.61048 -0.082849 0.037885 -0.028295 1.22755 8.04501 21.99796 -0.141831 0.047573 0.045513 4.74459 5.51536 20.61048 -0.082849 0.037885 -0.028295 4.83278 3.09471 21.99796 -0.141831 0.047573 0.045513 1.61276 5.36437 20.65963 0.050031 -0.027450 -0.001285 1.95655 2.69239 22.09809 -0.155594 -0.092056 -0.023453 5.21800 0.41407 20.65963 0.050031 -0.027450 -0.001285 5.56179 7.64268 22.09809 -0.155594 -0.092056 -0.023453 3.20475 5.25581 23.09995 0.062856 -0.114925 0.003082 3.24486 3.07827 19.49507 -0.016505 0.086410 0.065416 6.80999 0.30551 23.09995 0.062856 -0.114925 0.003082 6.85010 8.02856 19.49507 -0.016505 0.086410 0.065416 1.12451 1.38630 17.07794 0.003990 -0.006065 -0.038186 5.68961 8.46091 13.50414 -0.003730 -0.081056 -0.026860 4.72975 6.33659 17.07794 0.003990 -0.006065 -0.038186 2.08437 3.51062 13.50414 -0.003730 -0.081056 -0.026860 2.04487 0.17698 16.76052 -0.028093 0.055928 -0.028511 4.69943 9.66066 14.07716 0.040266 -0.038894 -0.014604 5.65010 5.12728 16.76052 -0.028093 0.055928 -0.028511 1.09420 4.71036 14.07716 0.040266 -0.038894 -0.014604 1.43068 4.53462 16.54111 -0.038799 -0.013293 -0.017770 5.74147 5.27627 13.72417 0.001730 0.039027 0.041023 5.03592 9.48492 16.54111 -0.038799 -0.013293 -0.017770 2.13624 0.32597 13.72417 0.001730 0.039027 0.041023 2.00124 5.79495 17.25408 -0.012077 -0.066186 -0.078330 4.98780 4.03864 13.03819 -0.039609 0.002949 0.042168 5.60647 0.84466 17.25408 -0.012077 -0.066186 -0.078330 1.38257 8.98893 13.03819 -0.039609 0.002949 0.042168 1.52908 7.77044 15.58596 0.050710 0.012167 -0.059224 6.08622 2.07101 13.84508 0.077912 -0.057790 0.063328 5.13432 2.82015 15.58596 0.050710 0.012167 -0.059224 2.48098 7.02130 13.84508 0.077912 -0.057790 0.063328 0.21618 7.14617 15.11587 -0.071666 -0.020450 0.002452 0.24828 2.48618 14.56543 0.000200 -0.025843 0.027700 3.82141 2.19588 15.11587 -0.071666 -0.020450 0.002452 3.85352 7.43648 14.56543 0.000200 -0.025843 0.027700 0.97856 1.15017 19.79176 -0.010291 0.021252 0.021262 1.01809 7.09351 22.03023 0.023343 -0.136225 -0.088751 4.58379 6.10047 19.79176 -0.010291 0.021252 0.021262 4.62332 2.14322 22.03023 0.023343 -0.136225 -0.088751 1.93136 9.89660 20.39832 0.062017 0.028352 -0.091090 1.98791 8.11343 21.33738 0.088552 0.010359 0.115640 5.53659 4.94631 20.39832 0.062017 0.028352 -0.091090 5.59315 3.16314 21.33738 0.088552 0.010359 0.115640 0.82055 4.79700 20.43883 -0.060562 -0.001132 0.041541 1.12703 2.90292 22.56681 0.116519 0.035647 -0.059748 4.42579 -0.15330 20.43883 -0.060562 -0.001132 0.041541 4.73227 7.85321 22.56681 0.116519 0.035647 -0.059748 1.76104 5.98164 19.87973 -0.066148 -0.023721 0.021115 1.70469 1.89532 21.53346 0.065106 0.097329 0.059893 5.36628 1.03135 19.87973 -0.066148 -0.023721 0.021115 5.30992 6.84561 21.53346 0.065106 0.097329 0.059893 2.42656 5.27209 23.68943 0.037666 0.018059 -0.045161 2.48408 3.04761 18.87247 -0.025780 0.000944 0.003036 6.03180 0.32179 23.68943 0.037666 0.018059 -0.045161 6.08932 7.99791 18.87247 -0.025780 0.000944 0.003036 0.31702 -0.10589 23.62145 0.009764 -0.006025 0.007728 0.46446 7.77178 18.99875 -0.005063 0.040659 -0.003183 3.92225 4.84440 23.62145 0.009764 -0.006025 0.007728 4.06969 2.82148 18.99875 -0.005063 0.040659 -0.003183 ----------------------------------------------------------------------------------- total drift: -0.003972 0.000708 0.002643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2793679559 eV energy without entropy= -504.2589744672 energy(sigma->0) = -504.26917121 d Force = 0.1704348E-02[-0.942E-05, 0.342E-02] d Energy = 0.1714820E-02-0.105E-04 d Force =-0.5245268E+00[-0.508E+00,-0.541E+00] d Ewald =-0.5245261E+00-0.709E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7458254E-02 (-0.6947349E+00) number of electron 319.9999978 magnetization augmentation part 24.2560103 magnetization free energy = -0.499133587918E+03 energy without entropy= -0.499112889668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1290303E-01 (-0.1382739E-01) number of electron 319.9999978 magnetization augmentation part 24.2707816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 0.9348 free energy = -0.499146490948E+03 energy without entropy= -0.499127845050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2459319E-02 (-0.4631101E-03) number of electron 319.9999978 magnetization augmentation part 24.2368311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 1.0643 0.3898 free energy = -0.499148950267E+03 energy without entropy= -0.499127583101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3641927E-02 (-0.7942951E-03) number of electron 319.9999978 magnetization augmentation part 24.2660289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 2.0428 0.9713 0.2885 free energy = -0.499145308340E+03 energy without entropy= -0.499125796866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8578167E-03 (-0.9256391E-03) number of electron 319.9999978 magnetization augmentation part 24.2585896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 2.1491 0.9736 0.2928 0.1801 free energy = -0.499146166156E+03 energy without entropy= -0.499126335478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9357512E-03 (-0.8940359E-03) number of electron 319.9999978 magnetization augmentation part 24.2600962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 2.1974 1.0207 1.0207 0.2951 0.1504 free energy = -0.499145230405E+03 energy without entropy= -0.499124902511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3812763E-04 (-0.4281132E-04) number of electron 319.9999978 magnetization augmentation part 24.2612281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 2.3677 1.1393 1.1393 0.7766 0.2924 0.1502 free energy = -0.499145192278E+03 energy without entropy= -0.499124964879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3998102E-06 (-0.3863495E-05) number of electron 319.9999978 magnetization augmentation part 24.2612281 magnetization free energy = -0.499145192677E+03 energy without entropy= -0.499124750045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5997 2 -41.5997 3 -44.6425 4 -44.6425 5 -99.8977 6 -96.0525 7 -99.8977 8 -96.0526 9 -79.6438 10 -75.7763 11 -79.6438 12 -75.7763 13 -79.8495 14 -75.3955 15 -79.8495 16 -75.3954 17 -79.2391 18 -76.1668 19 -79.2391 20 -76.1671 21 -79.6440 22 -76.0021 23 -79.6440 24 -76.0020 25 -78.3889 26 -77.0875 27 -78.3889 28 -77.0874 29 -78.7119 30 -76.5716 31 -78.7119 32 -76.5715 33 -77.4319 34 -77.4450 35 -77.4318 36 -77.4450 37 -80.6415 38 -80.7198 39 -80.6415 40 -80.7198 41 -80.4881 42 -80.8912 43 -80.4881 44 -80.8912 45 -81.6902 46 -79.8544 47 -81.6902 48 -79.8544 49 -42.3033 50 -39.7467 51 -42.3033 52 -39.7466 53 -42.1553 54 -40.0862 55 -42.1553 56 -40.0861 57 -42.4442 58 -39.7878 59 -42.4441 60 -39.7879 61 -42.4593 62 -39.8510 63 -42.4593 64 -39.8510 65 -41.1806 66 -39.7332 67 -41.1806 68 -39.7332 69 -40.2571 70 -41.1436 71 -40.2571 72 -41.1437 73 -43.3979 74 -44.5531 75 -43.3979 76 -44.5531 77 -43.9659 78 -43.7091 79 -43.9659 80 -43.7091 81 -43.6974 82 -44.9338 83 -43.6974 84 -44.9338 85 -43.5603 86 -43.8750 87 -43.5603 88 -43.8750 89 -45.5080 90 -43.2919 91 -45.5080 92 -43.2919 93 -45.3746 94 -43.0107 95 -45.3746 96 -43.0107 E-fermi : -1.8905 XC(G=0): -4.3579 alpha+bet : -3.1374 Fermi energy: -1.8905211540 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3445 2.00000 2 -28.3289 2.00000 3 -26.3538 2.00000 4 -26.3451 2.00000 5 -25.6714 2.00000 6 -25.6299 2.00000 7 -25.4666 2.00000 8 -25.3885 2.00000 9 -25.2032 2.00000 10 -25.1067 2.00000 11 -25.0253 2.00000 12 -25.0111 2.00000 13 -24.5227 2.00000 14 -24.5212 2.00000 15 -24.4698 2.00000 16 -24.4511 2.00000 17 -24.1740 2.00000 18 -24.1728 2.00000 19 -24.1523 2.00000 20 -24.1363 2.00000 21 -23.9881 2.00000 22 -23.9223 2.00000 23 -23.4293 2.00000 24 -23.4111 2.00000 25 -23.1373 2.00000 26 -23.1242 2.00000 27 -22.1946 2.00000 28 -22.1806 2.00000 29 -21.8586 2.00000 30 -21.8551 2.00000 31 -21.6206 2.00000 32 -21.5353 2.00000 33 -21.2585 2.00000 34 -21.1731 2.00000 35 -20.3781 2.00000 36 -20.3447 2.00000 37 -20.3428 2.00000 38 -20.3083 2.00000 39 -20.1314 2.00000 40 -20.0518 2.00000 41 -14.6662 2.00000 42 -14.2863 2.00000 43 -14.1658 2.00000 44 -14.1472 2.00000 45 -13.7323 2.00000 46 -13.4805 2.00000 47 -13.3224 2.00000 48 -13.2565 2.00000 49 -13.2056 2.00000 50 -12.9136 2.00000 51 -12.8971 2.00000 52 -12.6826 2.00000 53 -12.6444 2.00000 54 -12.5223 2.00000 55 -11.8003 2.00000 56 -11.6829 2.00000 57 -11.6179 2.00000 58 -11.4726 2.00000 59 -11.4131 2.00000 60 -11.4103 2.00000 61 -11.2510 2.00000 62 -11.2210 2.00000 63 -11.1362 2.00000 64 -11.0284 2.00000 65 -10.8501 2.00000 66 -10.8324 2.00000 67 -10.5998 2.00000 68 -10.5633 2.00000 69 -10.5181 2.00000 70 -10.4289 2.00000 71 -10.1542 2.00000 72 -10.1044 2.00000 73 -10.0017 2.00000 74 -9.9600 2.00000 75 -9.9335 2.00000 76 -9.9327 2.00000 77 -9.9051 2.00000 78 -9.7746 2.00000 79 -9.6007 2.00000 80 -9.5989 2.00000 81 -9.5912 2.00000 82 -9.4783 2.00000 83 -9.4765 2.00000 84 -9.4223 2.00000 85 -9.1592 2.00000 86 -8.6945 2.00000 87 -8.6826 2.00000 88 -8.5385 2.00000 89 -8.5144 2.00000 90 -8.4348 2.00000 91 -8.3929 2.00000 92 -8.3070 2.00000 93 -8.2609 2.00000 94 -8.1933 2.00000 95 -8.1862 2.00000 96 -8.1551 2.00000 97 -8.0990 2.00000 98 -8.0395 2.00000 99 -7.9635 2.00000 100 -7.8737 2.00000 101 -7.8348 2.00000 102 -7.7728 2.00000 103 -7.7717 2.00000 104 -7.7080 2.00000 105 -7.7054 2.00000 106 -7.6970 2.00000 107 -7.6343 2.00000 108 -7.6160 2.00000 109 -7.6061 2.00000 110 -7.5691 2.00000 111 -7.5324 2.00000 112 -7.5098 2.00000 113 -7.3927 2.00000 114 -7.2721 2.00000 115 -7.0964 2.00000 116 -6.9430 2.00000 117 -6.8677 2.00000 118 -6.8223 2.00000 119 -6.7348 2.00000 120 -6.7206 2.00000 121 -6.6684 2.00000 122 -6.6652 2.00000 123 -6.5696 2.00000 124 -6.4391 2.00000 125 -6.3222 2.00000 126 -6.1408 2.00000 127 -6.0461 2.00000 128 -6.0439 2.00000 129 -5.9438 2.00000 130 -5.9213 2.00000 131 -5.8927 2.00000 132 -5.8351 2.00000 133 -5.5514 2.00000 134 -5.5047 2.00000 135 -5.2621 2.00000 136 -5.2474 2.00000 137 -4.9881 2.00000 138 -4.9403 2.00000 139 -4.8449 2.00000 140 -4.6980 2.00000 141 -4.5907 2.00000 142 -4.4270 2.00000 143 -4.4241 2.00000 144 -4.3703 2.00000 145 -4.2441 2.00000 146 -4.2052 2.00000 147 -3.9776 2.00000 148 -3.9447 2.00000 149 -3.8294 2.00000 150 -3.8153 2.00000 151 -3.7266 2.00000 152 -3.7116 2.00000 153 -3.4764 2.00000 154 -3.4227 2.00000 155 -2.5131 2.00000 156 -2.4282 2.00000 157 -2.2284 2.00000 158 -2.1548 2.00000 159 -1.9571 1.94020 160 -1.9283 1.71461 161 -1.9119 1.45403 162 -0.8100 0.00000 163 -0.0393 0.00000 164 0.0291 0.00000 165 0.6916 0.00000 166 0.9635 0.00000 167 1.2842 0.00000 168 1.5430 0.00000 169 1.6442 0.00000 170 1.6854 0.00000 171 1.9881 0.00000 172 2.0048 0.00000 173 2.2438 0.00000 174 2.3825 0.00000 175 2.4609 0.00000 176 2.6986 0.00000 177 2.7030 0.00000 178 2.8061 0.00000 179 2.9554 0.00000 180 3.0417 0.00000 181 3.0481 0.00000 182 3.1138 0.00000 183 3.1169 0.00000 184 3.2608 0.00000 185 3.3560 0.00000 186 3.3883 0.00000 187 3.6075 0.00000 188 3.6260 0.00000 189 3.6959 0.00000 190 3.7561 0.00000 191 3.8029 0.00000 192 3.8819 0.00000 193 3.9559 0.00000 194 3.9978 0.00000 195 4.1769 0.00000 196 4.2114 0.00000 197 4.2609 0.00000 198 4.3118 0.00000 199 4.4104 0.00000 200 4.4774 0.00000 201 4.5172 0.00000 202 4.7754 0.00000 203 4.8170 0.00000 204 4.8410 0.00000 205 4.8425 0.00000 206 4.8865 0.00000 207 5.1391 0.00000 208 5.1633 0.00000 209 5.2530 0.00000 210 5.2979 0.00000 211 5.3235 0.00000 212 5.3577 0.00000 213 5.3629 0.00000 214 5.5065 0.00000 215 5.5729 0.00000 216 5.5876 0.00000 217 5.6269 0.00000 218 5.6494 0.00000 219 5.7314 0.00000 220 5.7614 0.00000 221 5.7803 0.00000 222 5.7949 0.00000 223 5.8488 0.00000 224 5.8607 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3385 2.00000 2 -28.3307 2.00000 3 -26.3514 2.00000 4 -26.3471 2.00000 5 -25.6632 2.00000 6 -25.6433 2.00000 7 -25.4424 2.00000 8 -25.4047 2.00000 9 -25.1844 2.00000 10 -25.1320 2.00000 11 -25.0351 2.00000 12 -25.0267 2.00000 13 -24.5693 2.00000 14 -24.5614 2.00000 15 -24.4645 2.00000 16 -24.4551 2.00000 17 -24.2338 2.00000 18 -24.2258 2.00000 19 -24.0557 2.00000 20 -24.0334 2.00000 21 -23.9554 2.00000 22 -23.9075 2.00000 23 -23.4283 2.00000 24 -23.4191 2.00000 25 -23.1323 2.00000 26 -23.1255 2.00000 27 -22.1880 2.00000 28 -22.1805 2.00000 29 -21.8841 2.00000 30 -21.8803 2.00000 31 -21.5790 2.00000 32 -21.5350 2.00000 33 -21.2336 2.00000 34 -21.1941 2.00000 35 -20.3667 2.00000 36 -20.3462 2.00000 37 -20.3430 2.00000 38 -20.3300 2.00000 39 -20.1069 2.00000 40 -20.0670 2.00000 41 -14.6560 2.00000 42 -14.4949 2.00000 43 -14.1616 2.00000 44 -14.1525 2.00000 45 -13.6918 2.00000 46 -13.5715 2.00000 47 -13.3133 2.00000 48 -13.2539 2.00000 49 -13.1298 2.00000 50 -13.0220 2.00000 51 -12.8909 2.00000 52 -12.8486 2.00000 53 -12.5195 2.00000 54 -12.4572 2.00000 55 -11.7777 2.00000 56 -11.7773 2.00000 57 -11.4593 2.00000 58 -11.4448 2.00000 59 -11.3575 2.00000 60 -11.3126 2.00000 61 -11.1775 2.00000 62 -11.1628 2.00000 63 -11.0265 2.00000 64 -11.0116 2.00000 65 -10.8054 2.00000 66 -10.7647 2.00000 67 -10.6808 2.00000 68 -10.6474 2.00000 69 -10.5538 2.00000 70 -10.4925 2.00000 71 -10.1658 2.00000 72 -10.0939 2.00000 73 -9.9520 2.00000 74 -9.9425 2.00000 75 -9.9199 2.00000 76 -9.8752 2.00000 77 -9.8180 2.00000 78 -9.7777 2.00000 79 -9.7126 2.00000 80 -9.6322 2.00000 81 -9.5708 2.00000 82 -9.4876 2.00000 83 -9.4501 2.00000 84 -9.3775 2.00000 85 -9.1359 2.00000 86 -8.8558 2.00000 87 -8.6509 2.00000 88 -8.5502 2.00000 89 -8.5192 2.00000 90 -8.4234 2.00000 91 -8.4094 2.00000 92 -8.3522 2.00000 93 -8.2417 2.00000 94 -8.1908 2.00000 95 -8.1115 2.00000 96 -8.1048 2.00000 97 -8.0594 2.00000 98 -8.0144 2.00000 99 -7.9981 2.00000 100 -7.9696 2.00000 101 -7.9093 2.00000 102 -7.8923 2.00000 103 -7.8066 2.00000 104 -7.7871 2.00000 105 -7.7183 2.00000 106 -7.6641 2.00000 107 -7.6114 2.00000 108 -7.5869 2.00000 109 -7.5743 2.00000 110 -7.5265 2.00000 111 -7.4960 2.00000 112 -7.4825 2.00000 113 -7.4638 2.00000 114 -7.3673 2.00000 115 -7.0206 2.00000 116 -6.9735 2.00000 117 -6.8330 2.00000 118 -6.8289 2.00000 119 -6.7351 2.00000 120 -6.7076 2.00000 121 -6.7058 2.00000 122 -6.6750 2.00000 123 -6.4414 2.00000 124 -6.4091 2.00000 125 -6.2622 2.00000 126 -6.1900 2.00000 127 -6.1359 2.00000 128 -6.0845 2.00000 129 -5.9529 2.00000 130 -5.9414 2.00000 131 -5.9201 2.00000 132 -5.9100 2.00000 133 -5.5808 2.00000 134 -5.5387 2.00000 135 -5.2493 2.00000 136 -5.2320 2.00000 137 -5.0035 2.00000 138 -4.9750 2.00000 139 -4.8463 2.00000 140 -4.7919 2.00000 141 -4.5310 2.00000 142 -4.4622 2.00000 143 -4.3695 2.00000 144 -4.3356 2.00000 145 -4.2604 2.00000 146 -4.2595 2.00000 147 -3.9643 2.00000 148 -3.9592 2.00000 149 -3.8140 2.00000 150 -3.8117 2.00000 151 -3.7320 2.00000 152 -3.7279 2.00000 153 -3.4536 2.00000 154 -3.4249 2.00000 155 -2.4847 2.00000 156 -2.4433 2.00000 157 -2.2064 2.00000 158 -2.1707 2.00000 159 -1.9557 1.93488 160 -1.9412 1.84839 161 -1.5574 0.00000 162 -0.8057 0.00000 163 -0.1332 0.00000 164 0.2629 0.00000 165 0.3931 0.00000 166 0.6615 0.00000 167 1.1179 0.00000 168 1.3613 0.00000 169 1.4375 0.00000 170 1.9865 0.00000 171 2.0335 0.00000 172 2.2556 0.00000 173 2.3239 0.00000 174 2.5558 0.00000 175 2.6192 0.00000 176 2.6776 0.00000 177 2.7424 0.00000 178 2.8201 0.00000 179 3.0304 0.00000 180 3.0478 0.00000 181 3.0801 0.00000 182 3.2095 0.00000 183 3.2228 0.00000 184 3.2552 0.00000 185 3.3765 0.00000 186 3.4649 0.00000 187 3.4778 0.00000 188 3.6396 0.00000 189 3.6889 0.00000 190 3.7659 0.00000 191 3.8028 0.00000 192 3.8315 0.00000 193 4.0193 0.00000 194 4.0481 0.00000 195 4.1496 0.00000 196 4.3006 0.00000 197 4.3459 0.00000 198 4.3919 0.00000 199 4.4662 0.00000 200 4.5539 0.00000 201 4.5764 0.00000 202 4.6090 0.00000 203 4.7176 0.00000 204 4.7359 0.00000 205 4.8116 0.00000 206 4.9515 0.00000 207 5.0116 0.00000 208 5.0791 0.00000 209 5.1074 0.00000 210 5.2414 0.00000 211 5.3229 0.00000 212 5.3971 0.00000 213 5.4152 0.00000 214 5.4596 0.00000 215 5.4751 0.00000 216 5.5444 0.00000 217 5.6217 0.00000 218 5.6675 0.00000 219 5.7000 0.00000 220 5.7309 0.00000 221 5.8419 0.00000 222 5.8774 0.00000 223 5.9534 0.00000 224 5.9630 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3368 2.00000 2 -28.3368 2.00000 3 -26.3494 2.00000 4 -26.3494 2.00000 5 -25.6526 2.00000 6 -25.6526 2.00000 7 -25.4341 2.00000 8 -25.4341 2.00000 9 -25.1303 2.00000 10 -25.1303 2.00000 11 -25.0362 2.00000 12 -25.0362 2.00000 13 -24.5219 2.00000 14 -24.5219 2.00000 15 -24.4605 2.00000 16 -24.4605 2.00000 17 -24.1752 2.00000 18 -24.1752 2.00000 19 -24.1441 2.00000 20 -24.1441 2.00000 21 -23.9512 2.00000 22 -23.9512 2.00000 23 -23.4206 2.00000 24 -23.4206 2.00000 25 -23.1312 2.00000 26 -23.1312 2.00000 27 -22.1881 2.00000 28 -22.1880 2.00000 29 -21.8574 2.00000 30 -21.8574 2.00000 31 -21.5764 2.00000 32 -21.5763 2.00000 33 -21.2192 2.00000 34 -21.2191 2.00000 35 -20.3580 2.00000 36 -20.3580 2.00000 37 -20.3256 2.00000 38 -20.3256 2.00000 39 -20.0921 2.00000 40 -20.0920 2.00000 41 -14.5221 2.00000 42 -14.5221 2.00000 43 -14.1572 2.00000 44 -14.1572 2.00000 45 -13.5151 2.00000 46 -13.5151 2.00000 47 -13.2938 2.00000 48 -13.2938 2.00000 49 -13.0805 2.00000 50 -13.0805 2.00000 51 -12.8462 2.00000 52 -12.8462 2.00000 53 -12.5887 2.00000 54 -12.5887 2.00000 55 -11.6463 2.00000 56 -11.6463 2.00000 57 -11.5684 2.00000 58 -11.5684 2.00000 59 -11.4461 2.00000 60 -11.4461 2.00000 61 -11.2484 2.00000 62 -11.2484 2.00000 63 -11.0259 2.00000 64 -11.0259 2.00000 65 -10.7567 2.00000 66 -10.7566 2.00000 67 -10.6757 2.00000 68 -10.6757 2.00000 69 -10.5931 2.00000 70 -10.5931 2.00000 71 -10.1033 2.00000 72 -10.1033 2.00000 73 -9.9850 2.00000 74 -9.9850 2.00000 75 -9.9181 2.00000 76 -9.9181 2.00000 77 -9.6831 2.00000 78 -9.6831 2.00000 79 -9.6178 2.00000 80 -9.6178 2.00000 81 -9.6096 2.00000 82 -9.6096 2.00000 83 -9.4643 2.00000 84 -9.4643 2.00000 85 -8.9956 2.00000 86 -8.9955 2.00000 87 -8.5744 2.00000 88 -8.5744 2.00000 89 -8.4433 2.00000 90 -8.4433 2.00000 91 -8.3264 2.00000 92 -8.3264 2.00000 93 -8.2789 2.00000 94 -8.2789 2.00000 95 -8.1429 2.00000 96 -8.1429 2.00000 97 -8.0419 2.00000 98 -8.0419 2.00000 99 -7.9324 2.00000 100 -7.9324 2.00000 101 -7.8210 2.00000 102 -7.8210 2.00000 103 -7.7221 2.00000 104 -7.7221 2.00000 105 -7.6603 2.00000 106 -7.6603 2.00000 107 -7.6051 2.00000 108 -7.6050 2.00000 109 -7.5826 2.00000 110 -7.5826 2.00000 111 -7.5402 2.00000 112 -7.5402 2.00000 113 -7.3750 2.00000 114 -7.3750 2.00000 115 -7.0764 2.00000 116 -7.0763 2.00000 117 -6.8532 2.00000 118 -6.8532 2.00000 119 -6.7362 2.00000 120 -6.7361 2.00000 121 -6.6669 2.00000 122 -6.6669 2.00000 123 -6.4676 2.00000 124 -6.4676 2.00000 125 -6.1779 2.00000 126 -6.1779 2.00000 127 -6.0832 2.00000 128 -6.0832 2.00000 129 -5.9354 2.00000 130 -5.9354 2.00000 131 -5.8604 2.00000 132 -5.8604 2.00000 133 -5.5196 2.00000 134 -5.5196 2.00000 135 -5.2664 2.00000 136 -5.2664 2.00000 137 -4.9609 2.00000 138 -4.9609 2.00000 139 -4.7511 2.00000 140 -4.7511 2.00000 141 -4.5067 2.00000 142 -4.5067 2.00000 143 -4.3926 2.00000 144 -4.3926 2.00000 145 -4.2580 2.00000 146 -4.2580 2.00000 147 -3.9584 2.00000 148 -3.9583 2.00000 149 -3.8045 2.00000 150 -3.8044 2.00000 151 -3.7415 2.00000 152 -3.7414 2.00000 153 -3.4453 2.00000 154 -3.4453 2.00000 155 -2.4669 2.00000 156 -2.4668 2.00000 157 -2.1908 2.00000 158 -2.1907 2.00000 159 -1.9456 1.88095 160 -1.9456 1.88063 161 -1.5186 0.00000 162 -1.5186 0.00000 163 0.3713 0.00000 164 0.3713 0.00000 165 0.8518 0.00000 166 0.8518 0.00000 167 1.2655 0.00000 168 1.2655 0.00000 169 1.4759 0.00000 170 1.4759 0.00000 171 1.8389 0.00000 172 1.8389 0.00000 173 2.3790 0.00000 174 2.3790 0.00000 175 2.6154 0.00000 176 2.6154 0.00000 177 2.8124 0.00000 178 2.8124 0.00000 179 3.0168 0.00000 180 3.0168 0.00000 181 3.1173 0.00000 182 3.1173 0.00000 183 3.2051 0.00000 184 3.2051 0.00000 185 3.4499 0.00000 186 3.4499 0.00000 187 3.5849 0.00000 188 3.5849 0.00000 189 3.7201 0.00000 190 3.7201 0.00000 191 3.8704 0.00000 192 3.8704 0.00000 193 4.1014 0.00000 194 4.1014 0.00000 195 4.2696 0.00000 196 4.2696 0.00000 197 4.3484 0.00000 198 4.3484 0.00000 199 4.4574 0.00000 200 4.4574 0.00000 201 4.6265 0.00000 202 4.6268 0.00000 203 4.7648 0.00000 204 4.7649 0.00000 205 4.8417 0.00000 206 4.8418 0.00000 207 5.0032 0.00000 208 5.0032 0.00000 209 5.1542 0.00000 210 5.1542 0.00000 211 5.2267 0.00000 212 5.2269 0.00000 213 5.3753 0.00000 214 5.3755 0.00000 215 5.4897 0.00000 216 5.4897 0.00000 217 5.6024 0.00000 218 5.6025 0.00000 219 5.6792 0.00000 220 5.6794 0.00000 221 5.7981 0.00000 222 5.7982 0.00000 223 5.9013 0.00000 224 5.9013 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3356 2.00000 2 -28.3337 2.00000 3 -26.3500 2.00000 4 -26.3484 2.00000 5 -25.6713 2.00000 6 -25.6306 2.00000 7 -25.4493 2.00000 8 -25.4222 2.00000 9 -25.1389 2.00000 10 -25.1187 2.00000 11 -25.0713 2.00000 12 -25.0250 2.00000 13 -24.5768 2.00000 14 -24.5623 2.00000 15 -24.4600 2.00000 16 -24.4596 2.00000 17 -24.2298 2.00000 18 -24.2288 2.00000 19 -24.0646 2.00000 20 -24.0166 2.00000 21 -23.9590 2.00000 22 -23.9091 2.00000 23 -23.4255 2.00000 24 -23.4217 2.00000 25 -23.1349 2.00000 26 -23.1231 2.00000 27 -22.1862 2.00000 28 -22.1826 2.00000 29 -21.8910 2.00000 30 -21.8771 2.00000 31 -21.5695 2.00000 32 -21.5341 2.00000 33 -21.2468 2.00000 34 -21.1872 2.00000 35 -20.3688 2.00000 36 -20.3522 2.00000 37 -20.3347 2.00000 38 -20.3316 2.00000 39 -20.1045 2.00000 40 -20.0682 2.00000 41 -14.6465 2.00000 42 -14.5165 2.00000 43 -14.1642 2.00000 44 -14.1521 2.00000 45 -13.7260 2.00000 46 -13.3804 2.00000 47 -13.3273 2.00000 48 -13.3105 2.00000 49 -13.1547 2.00000 50 -13.0607 2.00000 51 -12.9077 2.00000 52 -12.8568 2.00000 53 -12.5321 2.00000 54 -12.4918 2.00000 55 -11.7183 2.00000 56 -11.6121 2.00000 57 -11.5337 2.00000 58 -11.5057 2.00000 59 -11.4219 2.00000 60 -11.3008 2.00000 61 -11.1868 2.00000 62 -11.1609 2.00000 63 -10.9979 2.00000 64 -10.9805 2.00000 65 -10.8127 2.00000 66 -10.7527 2.00000 67 -10.6810 2.00000 68 -10.6461 2.00000 69 -10.5994 2.00000 70 -10.5103 2.00000 71 -10.1228 2.00000 72 -10.0647 2.00000 73 -9.9794 2.00000 74 -9.9450 2.00000 75 -9.9154 2.00000 76 -9.8806 2.00000 77 -9.8123 2.00000 78 -9.7530 2.00000 79 -9.7150 2.00000 80 -9.6153 2.00000 81 -9.5617 2.00000 82 -9.5315 2.00000 83 -9.4427 2.00000 84 -9.3703 2.00000 85 -9.0632 2.00000 86 -9.0520 2.00000 87 -8.6562 2.00000 88 -8.5433 2.00000 89 -8.4670 2.00000 90 -8.4508 2.00000 91 -8.4263 2.00000 92 -8.3596 2.00000 93 -8.2409 2.00000 94 -8.1868 2.00000 95 -8.1552 2.00000 96 -8.0819 2.00000 97 -8.0384 2.00000 98 -8.0315 2.00000 99 -7.9973 2.00000 100 -7.9422 2.00000 101 -7.8709 2.00000 102 -7.8195 2.00000 103 -7.7563 2.00000 104 -7.7442 2.00000 105 -7.6793 2.00000 106 -7.6743 2.00000 107 -7.6211 2.00000 108 -7.6055 2.00000 109 -7.5793 2.00000 110 -7.5398 2.00000 111 -7.4987 2.00000 112 -7.4824 2.00000 113 -7.4102 2.00000 114 -7.4065 2.00000 115 -7.1259 2.00000 116 -7.0500 2.00000 117 -6.9038 2.00000 118 -6.7971 2.00000 119 -6.7334 2.00000 120 -6.7287 2.00000 121 -6.6744 2.00000 122 -6.6066 2.00000 123 -6.4846 2.00000 124 -6.3226 2.00000 125 -6.2335 2.00000 126 -6.2108 2.00000 127 -6.1725 2.00000 128 -6.1199 2.00000 129 -5.9545 2.00000 130 -5.9392 2.00000 131 -5.9167 2.00000 132 -5.9092 2.00000 133 -5.6094 2.00000 134 -5.4863 2.00000 135 -5.2465 2.00000 136 -5.2248 2.00000 137 -4.9985 2.00000 138 -4.9750 2.00000 139 -4.8563 2.00000 140 -4.7785 2.00000 141 -4.5049 2.00000 142 -4.4914 2.00000 143 -4.3932 2.00000 144 -4.3351 2.00000 145 -4.2659 2.00000 146 -4.2396 2.00000 147 -3.9681 2.00000 148 -3.9501 2.00000 149 -3.8354 2.00000 150 -3.7957 2.00000 151 -3.7574 2.00000 152 -3.7179 2.00000 153 -3.4396 2.00000 154 -3.4302 2.00000 155 -2.4982 2.00000 156 -2.4391 2.00000 157 -2.2048 2.00000 158 -2.1644 2.00000 159 -1.9506 1.91049 160 -1.9442 1.87103 161 -1.2225 0.00000 162 -1.2197 0.00000 163 -0.1950 0.00000 164 -0.0379 0.00000 165 0.7451 0.00000 166 0.8624 0.00000 167 1.2087 0.00000 168 1.5946 0.00000 169 1.6793 0.00000 170 1.7131 0.00000 171 1.9145 0.00000 172 1.9601 0.00000 173 2.4472 0.00000 174 2.5039 0.00000 175 2.5684 0.00000 176 2.6854 0.00000 177 2.7275 0.00000 178 2.8063 0.00000 179 2.9175 0.00000 180 3.0089 0.00000 181 3.1633 0.00000 182 3.2194 0.00000 183 3.2836 0.00000 184 3.2851 0.00000 185 3.3259 0.00000 186 3.3611 0.00000 187 3.5179 0.00000 188 3.5734 0.00000 189 3.6267 0.00000 190 3.7478 0.00000 191 3.8496 0.00000 192 3.8615 0.00000 193 3.9583 0.00000 194 4.0439 0.00000 195 4.1954 0.00000 196 4.2130 0.00000 197 4.3173 0.00000 198 4.3446 0.00000 199 4.4449 0.00000 200 4.5256 0.00000 201 4.6889 0.00000 202 4.6963 0.00000 203 4.8068 0.00000 204 4.8242 0.00000 205 4.8982 0.00000 206 4.9883 0.00000 207 5.0544 0.00000 208 5.0574 0.00000 209 5.1527 0.00000 210 5.1549 0.00000 211 5.2794 0.00000 212 5.3276 0.00000 213 5.4396 0.00000 214 5.4866 0.00000 215 5.5185 0.00000 216 5.5683 0.00000 217 5.5751 0.00000 218 5.5984 0.00000 219 5.6629 0.00000 220 5.7252 0.00000 221 5.7683 0.00000 222 5.8335 0.00000 223 5.8531 0.00000 224 5.9591 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.001 0.006 -0.004 9.682 30.961 0.001 0.010 -0.008 0.002 0.022 -0.016 0.000 0.001 6.910 0.001 -0.000 10.344 0.001 -0.001 0.002 0.010 0.001 6.911 0.001 0.001 10.346 0.002 -0.002 -0.008 -0.000 0.001 6.910 -0.001 0.002 10.343 0.001 0.002 10.344 0.001 -0.001 14.563 0.002 -0.001 0.006 0.022 0.001 10.346 0.002 0.002 14.565 0.003 -0.004 -0.016 -0.001 0.002 10.343 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.001 0.001 0.007 0.001 0.000 0.008 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.010 -0.000 -0.001 -0.000 0.001 -0.005 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.885 -0.041 -0.006 -0.040 0.026 0.000 0.005 -0.004 0.006 0.003 -0.009 -0.018 0.014 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.006 -0.000 0.095 0.000 0.002 -0.010 -0.000 -0.000 0.001 0.002 0.003 -0.001 -0.007 -0.040 0.001 0.000 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.026 -0.002 0.002 -0.010 0.110 -0.000 0.001 -0.012 -0.009 -0.000 0.010 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 0.001 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.003 -0.001 0.010 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.018 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.007 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289672 Edisp (eV): -5.15266 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78057.64394 78011.59411-84611.31712 -159.32318 589.74614 13.74673 Hartree 82806.51995 82990.55510-77070.53268 -52.54157 283.94033 32.79990 E(xc) -1468.99831 -1470.42202 -1471.84469 -0.63626 1.60772 -0.14577 Local ************************157357.77817 184.99683 -800.12709 -55.68360 n-local -843.51042 -838.22497 -853.01868 -1.44998 2.80977 0.91605 augment 205.03405 213.10528 217.25555 1.67628 -4.86511 0.67752 Kinetic 6038.72020 6141.79567 6220.12711 25.98461 -73.02230 8.74584 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67458 -6.72866 -5.72364 0.04324 0.09939 -0.05442 ------------------------------------------------------------------------------------- Total 1.27303 -4.73253 -4.53733 -1.25003 0.18885 1.00226 in kB 1.09888 -4.08513 -3.91663 -1.07903 0.16302 0.86515 external pressure = -2.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.456E+01 -.392E+01 0.149E+03 -.368E+01 0.376E+01 -.150E+03 -.909E+00 0.193E+00 0.135E+01 -.396E-03 -.119E-03 -.673E-02 0.456E+01 -.392E+01 0.149E+03 -.368E+01 0.376E+01 -.150E+03 -.909E+00 0.193E+00 0.135E+01 -.379E-03 -.438E-03 -.675E-02 0.534E+01 -.303E+01 -.278E+03 -.541E+01 0.253E+01 0.276E+03 0.919E-01 0.514E+00 0.129E+01 0.342E-03 0.188E-04 -.554E-02 0.534E+01 -.303E+01 -.278E+03 -.541E+01 0.253E+01 0.276E+03 0.919E-01 0.514E+00 0.129E+01 0.342E-03 0.124E-04 -.554E-02 0.155E+00 -.105E+02 -.276E+03 -.202E+00 0.129E+02 0.272E+03 -.125E-01 -.235E+01 0.454E+01 -.602E-03 -.213E-02 -.180E-01 0.794E+00 0.710E+01 0.988E+03 -.235E+01 -.913E+01 -.994E+03 0.155E+01 0.187E+01 0.615E+01 0.272E-02 0.291E-02 -.115E-01 0.155E+00 -.105E+02 -.276E+03 -.202E+00 0.129E+02 0.272E+03 -.125E-01 -.235E+01 0.454E+01 -.608E-03 -.218E-02 -.181E-01 0.795E+00 0.710E+01 0.988E+03 -.235E+01 -.913E+01 -.994E+03 0.155E+01 0.187E+01 0.615E+01 0.268E-02 0.274E-02 -.982E-02 -.187E+03 0.110E+03 -.208E+03 0.222E+03 -.131E+03 0.201E+03 -.357E+02 0.215E+02 0.726E+01 -.132E-02 0.177E-02 -.257E-01 0.208E+03 -.171E+03 0.108E+04 -.240E+03 0.202E+03 -.110E+04 0.316E+02 -.303E+02 0.130E+02 0.997E-03 -.149E-02 -.246E-02 -.187E+03 0.110E+03 -.208E+03 0.222E+03 -.131E+03 0.201E+03 -.357E+02 0.215E+02 0.726E+01 -.133E-02 0.177E-02 -.256E-01 0.208E+03 -.171E+03 0.108E+04 -.240E+03 0.202E+03 -.110E+04 0.316E+02 -.303E+02 0.130E+02 0.188E-02 -.266E-02 -.495E-02 -.244E+02 -.839E+02 -.840E+03 0.270E+02 0.949E+02 0.875E+03 -.260E+01 -.109E+02 -.341E+02 0.800E-02 0.298E-02 -.179E-01 0.410E+01 0.216E+03 0.127E+04 -.544E+01 -.254E+03 -.131E+04 0.139E+01 0.381E+02 0.376E+02 0.135E-02 -.309E-02 0.737E-02 -.244E+02 -.839E+02 -.840E+03 0.270E+02 0.949E+02 0.875E+03 -.260E+01 -.109E+02 -.341E+02 0.798E-02 0.295E-02 -.179E-01 0.410E+01 0.216E+03 0.127E+04 -.544E+01 -.254E+03 -.131E+04 0.139E+01 0.381E+02 0.376E+02 0.133E-02 -.180E-02 0.909E-02 -.601E+01 -.202E+03 0.581E+02 0.744E+01 0.242E+03 -.890E+02 -.147E+01 -.398E+02 0.308E+02 -.123E-02 0.786E-02 -.214E-01 0.515E+02 0.114E+03 0.504E+03 -.573E+02 -.128E+03 -.474E+03 0.586E+01 0.140E+02 -.297E+02 -.195E-02 0.723E-03 -.209E-01 -.601E+01 -.202E+03 0.581E+02 0.744E+01 0.242E+03 -.890E+02 -.147E+01 -.398E+02 0.308E+02 -.124E-02 0.769E-02 -.214E-01 0.515E+02 0.114E+03 0.504E+03 -.573E+02 -.128E+03 -.474E+03 0.586E+01 0.140E+02 -.297E+02 -.159E-02 0.215E-03 -.194E-01 0.176E+03 0.130E+03 -.201E+03 -.208E+03 -.156E+03 0.192E+03 0.322E+02 0.259E+02 0.901E+01 0.339E-03 0.221E-02 -.182E-01 -.252E+03 -.896E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.366E+02 -.178E+02 0.625E+01 -.425E-02 -.575E-02 -.281E-03 0.176E+03 0.130E+03 -.201E+03 -.208E+03 -.156E+03 0.192E+03 0.322E+02 0.259E+02 0.901E+01 0.319E-03 0.223E-02 -.183E-01 -.252E+03 -.896E+02 0.102E+04 0.288E+03 0.107E+03 -.103E+04 -.366E+02 -.178E+02 0.625E+01 -.249E-02 -.422E-02 -.873E-04 -.243E+02 -.237E+02 0.238E+03 0.161E+02 0.273E+02 -.278E+03 0.803E+01 -.361E+01 0.397E+02 0.255E-02 -.186E-02 -.207E-01 0.258E+02 0.361E+02 0.564E+03 -.198E+02 -.465E+02 -.536E+03 -.594E+01 0.104E+02 -.278E+02 0.309E-02 0.113E-02 -.196E-01 -.243E+02 -.237E+02 0.238E+03 0.161E+02 0.273E+02 -.278E+03 0.803E+01 -.361E+01 0.397E+02 0.251E-02 -.225E-02 -.205E-01 0.258E+02 0.361E+02 0.564E+03 -.198E+02 -.465E+02 -.536E+03 -.594E+01 0.104E+02 -.278E+02 0.378E-02 0.398E-04 -.202E-01 -.299E+02 0.412E+02 0.726E+02 0.673E+02 -.605E+02 -.673E+02 -.375E+02 0.193E+02 -.530E+01 0.110E-02 0.353E-02 -.202E-01 0.557E+02 -.556E+02 0.788E+03 -.822E+02 0.682E+02 -.780E+03 0.264E+02 -.127E+02 -.719E+01 0.339E-02 0.488E-03 -.148E-01 -.299E+02 0.412E+02 0.726E+02 0.673E+02 -.605E+02 -.673E+02 -.375E+02 0.193E+02 -.530E+01 0.107E-02 0.365E-02 -.204E-01 0.557E+02 -.556E+02 0.788E+03 -.822E+02 0.682E+02 -.780E+03 0.264E+02 -.127E+02 -.719E+01 0.376E-02 0.205E-02 -.149E-01 0.416E+02 -.214E+02 0.208E+03 -.630E+02 0.390E+02 -.181E+03 0.214E+02 -.176E+02 -.261E+02 -.585E-03 -.352E-02 -.194E-01 -.463E+02 -.574E+01 0.495E+03 0.320E+02 -.103E+02 -.470E+03 0.142E+02 0.160E+02 -.251E+02 -.317E-02 0.227E-02 -.187E-01 0.416E+02 -.214E+02 0.208E+03 -.630E+02 0.390E+02 -.181E+03 0.214E+02 -.176E+02 -.261E+02 -.607E-03 -.381E-02 -.197E-01 -.463E+02 -.574E+01 0.495E+03 0.320E+02 -.103E+02 -.470E+03 0.142E+02 0.160E+02 -.251E+02 -.289E-02 0.191E-02 -.182E-01 0.716E+01 -.262E+01 -.750E+03 -.244E+02 0.577E+01 0.777E+03 0.172E+02 -.312E+01 -.270E+02 -.359E-03 0.496E-02 -.213E-01 -.122E+01 -.108E+01 -.107E+04 -.898E+01 0.299E+02 0.110E+04 0.101E+02 -.289E+02 -.222E+02 0.887E-03 -.361E-02 -.176E-01 0.716E+01 -.262E+01 -.750E+03 -.244E+02 0.577E+01 0.777E+03 0.172E+02 -.312E+01 -.270E+02 -.360E-03 0.495E-02 -.213E-01 -.122E+01 -.108E+01 -.107E+04 -.898E+01 0.299E+02 0.110E+04 0.101E+02 -.289E+02 -.222E+02 0.887E-03 -.363E-02 -.176E-01 0.717E+01 -.580E+01 -.784E+03 0.736E+01 0.913E+01 0.813E+03 -.145E+02 -.330E+01 -.291E+02 -.492E-02 -.287E-02 -.979E-02 -.313E+02 0.498E+01 -.105E+04 0.670E+02 0.657E+01 0.105E+04 -.357E+02 -.116E+02 -.350E+01 -.581E-02 -.153E-02 -.938E-02 0.717E+01 -.580E+01 -.784E+03 0.736E+01 0.913E+01 0.813E+03 -.145E+02 -.330E+01 -.291E+02 -.492E-02 -.284E-02 -.981E-02 -.313E+02 0.498E+01 -.105E+04 0.670E+02 0.657E+01 0.105E+04 -.357E+02 -.116E+02 -.350E+01 -.581E-02 -.152E-02 -.937E-02 0.700E+01 -.495E+02 -.108E+04 -.330E+01 0.679E+02 0.104E+04 -.367E+01 -.186E+02 0.382E+02 0.123E-01 -.415E-02 -.658E-02 0.983E+01 0.273E+01 -.452E+03 -.103E+02 0.110E+01 0.482E+03 0.511E+00 -.378E+01 -.294E+02 -.532E-02 0.938E-03 -.227E-01 0.700E+01 -.495E+02 -.108E+04 -.330E+01 0.679E+02 0.104E+04 -.367E+01 -.186E+02 0.382E+02 0.123E-01 -.414E-02 -.658E-02 0.983E+01 0.273E+01 -.452E+03 -.103E+02 0.110E+01 0.482E+03 0.511E+00 -.378E+01 -.294E+02 -.531E-02 0.965E-03 -.226E-01 0.120E+02 -.426E+02 -.305E+02 -.144E+02 0.478E+02 0.364E+02 0.237E+01 -.519E+01 -.592E+01 0.163E-03 0.158E-04 -.357E-02 0.164E+01 0.181E+02 0.174E+03 0.310E+00 -.212E+02 -.179E+03 -.196E+01 0.312E+01 0.526E+01 0.516E-03 -.237E-03 -.237E-02 0.120E+02 -.426E+02 -.305E+02 -.144E+02 0.478E+02 0.364E+02 0.237E+01 -.519E+01 -.592E+01 0.162E-03 -.116E-04 -.352E-02 0.164E+01 0.181E+02 0.174E+03 0.310E+00 -.212E+02 -.179E+03 -.196E+01 0.312E+01 0.526E+01 0.721E-03 -.505E-03 -.254E-02 -.467E+02 0.372E+02 0.455E+00 0.523E+02 -.423E+02 0.284E+01 -.550E+01 0.520E+01 -.326E+01 -.121E-03 0.196E-03 -.375E-02 0.354E+02 -.212E+02 0.122E+03 -.401E+02 0.260E+02 -.124E+03 0.466E+01 -.482E+01 0.173E+01 0.524E-03 -.107E-03 -.294E-02 -.467E+02 0.372E+02 0.455E+00 0.523E+02 -.423E+02 0.284E+01 -.550E+01 0.520E+01 -.326E+01 -.133E-03 0.134E-03 -.373E-02 0.354E+02 -.212E+02 0.122E+03 -.401E+02 0.260E+02 -.124E+03 0.466E+01 -.482E+01 0.173E+01 0.701E-03 -.453E-03 -.282E-02 0.632E+02 0.311E+02 0.557E+02 -.700E+02 -.345E+02 -.590E+02 0.683E+01 0.340E+01 0.331E+01 0.196E-03 0.112E-03 -.381E-02 -.375E+02 -.196E+02 0.115E+03 0.439E+02 0.230E+02 -.115E+03 -.642E+01 -.335E+01 -.772E+00 -.413E-03 -.238E-03 -.262E-02 0.632E+02 0.311E+02 0.557E+02 -.700E+02 -.345E+02 -.590E+02 0.683E+01 0.340E+01 0.331E+01 0.196E-03 0.177E-03 -.381E-02 -.375E+02 -.196E+02 0.115E+03 0.439E+02 0.230E+02 -.115E+03 -.642E+01 -.335E+01 -.772E+00 -.196E-03 0.426E-04 -.276E-02 0.227E+02 -.573E+02 -.138E+02 -.247E+02 0.647E+02 0.166E+02 0.196E+01 -.743E+01 -.287E+01 0.141E-03 -.631E-04 -.383E-02 -.118E+02 0.297E+02 0.194E+03 0.127E+02 -.358E+02 -.199E+03 -.897E+00 0.606E+01 0.462E+01 0.327E-04 -.137E-02 -.139E-02 0.227E+02 -.573E+02 -.138E+02 -.247E+02 0.647E+02 0.166E+02 0.196E+01 -.743E+01 -.287E+01 0.135E-03 -.235E-04 -.387E-02 -.118E+02 0.297E+02 0.194E+03 0.127E+02 -.358E+02 -.199E+03 -.897E+00 0.606E+01 0.462E+01 0.179E-03 -.853E-03 -.135E-02 -.683E+02 -.869E+00 0.564E+02 0.762E+02 0.111E+00 -.578E+02 -.780E+01 0.757E+00 0.137E+01 0.148E-03 -.377E-03 -.359E-02 0.353E+00 -.381E+01 0.157E+03 -.329E+01 0.433E+01 -.162E+03 0.303E+01 -.547E+00 0.471E+01 -.126E-02 0.290E-03 -.375E-02 -.683E+02 -.869E+00 0.564E+02 0.762E+02 0.111E+00 -.578E+02 -.780E+01 0.757E+00 0.137E+01 0.133E-03 -.427E-03 -.370E-02 0.353E+00 -.381E+01 0.157E+03 -.329E+01 0.433E+01 -.162E+03 0.303E+01 -.547E+00 0.471E+01 -.109E-02 0.270E-03 -.353E-02 0.289E+02 0.372E+02 0.851E+02 -.314E+02 -.420E+02 -.892E+02 0.245E+01 0.476E+01 0.414E+01 0.158E-03 0.321E-03 -.322E-02 -.593E+02 -.397E+02 0.106E+03 0.660E+02 0.441E+02 -.108E+03 -.667E+01 -.434E+01 0.124E+01 0.165E-03 0.314E-03 -.321E-02 0.289E+02 0.372E+02 0.851E+02 -.314E+02 -.420E+02 -.892E+02 0.245E+01 0.476E+01 0.414E+01 0.151E-03 0.262E-03 -.341E-02 -.593E+02 -.397E+02 0.106E+03 0.660E+02 0.441E+02 -.108E+03 -.667E+01 -.434E+01 0.124E+01 0.217E-03 0.382E-03 -.314E-02 0.324E+01 -.160E+02 -.455E+02 -.435E+01 0.199E+02 0.402E+02 0.111E+01 -.389E+01 0.533E+01 0.154E-03 -.463E-03 -.236E-02 0.201E+02 0.774E+02 -.178E+03 -.218E+02 -.855E+02 0.178E+03 0.177E+01 0.805E+01 -.241E+00 0.956E-04 0.119E-03 -.243E-02 0.324E+01 -.160E+02 -.455E+02 -.435E+01 0.199E+02 0.402E+02 0.111E+01 -.389E+01 0.533E+01 0.154E-03 -.469E-03 -.235E-02 0.201E+02 0.774E+02 -.178E+03 -.218E+02 -.855E+02 0.178E+03 0.177E+01 0.805E+01 -.241E+00 0.957E-04 0.120E-03 -.244E-02 -.495E+02 0.184E+02 -.101E+03 0.556E+02 -.227E+02 0.991E+02 -.600E+01 0.426E+01 0.151E+01 -.147E-03 0.483E-03 -.284E-02 -.426E+02 0.843E+00 -.128E+03 0.480E+02 -.206E+00 0.124E+03 -.532E+01 -.609E+00 0.445E+01 -.667E-04 -.265E-03 -.240E-02 -.495E+02 0.184E+02 -.101E+03 0.556E+02 -.227E+02 0.991E+02 -.600E+01 0.426E+01 0.151E+01 -.147E-03 0.478E-03 -.284E-02 -.426E+02 0.843E+00 -.128E+03 0.480E+02 -.206E+00 0.124E+03 -.532E+01 -.609E+00 0.445E+01 -.672E-04 -.267E-03 -.240E-02 0.445E+02 0.208E+02 -.108E+03 -.504E+02 -.250E+02 0.107E+03 0.587E+01 0.426E+01 0.147E+01 -.768E-03 -.428E-03 -.265E-02 0.689E+02 -.203E+02 -.221E+03 -.760E+02 0.223E+02 0.225E+03 0.708E+01 -.188E+01 -.404E+01 -.511E-03 -.124E-03 -.170E-02 0.445E+02 0.208E+02 -.108E+03 -.504E+02 -.250E+02 0.107E+03 0.587E+01 0.426E+01 0.147E+01 -.770E-03 -.423E-03 -.265E-02 0.689E+02 -.203E+02 -.221E+03 -.760E+02 0.223E+02 0.225E+03 0.708E+01 -.188E+01 -.404E+01 -.511E-03 -.124E-03 -.170E-02 -.240E+01 -.235E+02 -.498E+02 0.342E+01 0.279E+02 0.443E+02 -.110E+01 -.447E+01 0.555E+01 0.447E-04 0.742E-03 -.358E-02 0.560E+01 0.470E+02 -.128E+03 -.726E+01 -.528E+02 0.124E+03 0.166E+01 0.578E+01 0.408E+01 -.405E-03 -.635E-03 -.285E-02 -.240E+01 -.235E+02 -.498E+02 0.342E+01 0.279E+02 0.443E+02 -.110E+01 -.447E+01 0.555E+01 0.436E-04 0.749E-03 -.358E-02 0.560E+01 0.470E+02 -.128E+03 -.726E+01 -.528E+02 0.124E+03 0.166E+01 0.578E+01 0.408E+01 -.406E-03 -.635E-03 -.285E-02 0.698E+02 -.639E+01 -.231E+03 -.765E+02 0.678E+01 0.236E+03 0.669E+01 -.371E+00 -.482E+01 -.320E-03 -.341E-04 0.431E-03 0.379E+02 0.147E-02 0.105E+00 -.442E+02 -.272E+00 -.521E+01 0.629E+01 0.262E+00 0.510E+01 0.369E-03 0.615E-04 -.311E-02 0.698E+02 -.639E+01 -.231E+03 -.765E+02 0.678E+01 0.236E+03 0.669E+01 -.371E+00 -.482E+01 -.320E-03 -.334E-04 0.430E-03 0.379E+02 0.147E-02 0.105E+00 -.442E+02 -.272E+00 -.521E+01 0.629E+01 0.262E+00 0.510E+01 0.368E-03 0.683E-04 -.309E-02 -.622E+02 0.292E+02 -.229E+03 0.684E+02 -.327E+02 0.234E+03 -.621E+01 0.345E+01 -.427E+01 0.675E-03 0.608E-04 -.503E-03 -.306E+02 0.143E+02 -.173E+02 0.367E+02 -.162E+02 0.136E+02 -.614E+01 0.192E+01 0.366E+01 -.186E-03 -.229E-04 -.350E-02 -.622E+02 0.292E+02 -.229E+03 0.684E+02 -.327E+02 0.234E+03 -.621E+01 0.345E+01 -.427E+01 0.675E-03 0.603E-04 -.503E-03 -.306E+02 0.143E+02 -.173E+02 0.367E+02 -.162E+02 0.136E+02 -.614E+01 0.192E+01 0.366E+01 -.186E-03 -.273E-04 -.352E-02 ----------------------------------------------------------------------------------------------- 0.125E+02 0.842E+02 0.810E+02 -.696E-12 -.224E-12 0.105E-11 -.125E+02 -.842E+02 -.802E+02 0.177E-01 0.210E-03 -.813E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07988 -0.09793 15.09439 -0.015803 0.032191 0.044913 3.52536 4.85236 15.09439 -0.015803 0.032191 0.044913 6.80344 9.11552 21.18614 0.025446 -0.007578 0.007324 3.19821 4.16523 21.18614 0.025446 -0.007578 0.007324 3.15465 8.08668 18.84549 -0.045155 -0.002341 0.049511 3.86566 1.68291 12.54128 -0.010332 -0.143549 0.079720 6.75988 3.13639 18.84549 -0.045155 -0.002341 0.049511 0.26043 6.63321 12.54128 -0.010332 -0.143549 0.079720 0.78644 2.31138 18.71454 0.021359 -0.011697 -0.103020 6.42974 7.66767 12.37507 -0.029375 0.093153 0.007519 4.39167 7.26168 18.71454 0.021359 -0.011697 -0.103020 2.82451 2.71738 12.37507 -0.029375 0.093153 0.007519 3.12446 8.62231 20.29125 0.039191 0.119457 0.107260 3.82754 0.63869 11.54438 0.046220 0.036069 -0.007930 6.72969 3.67202 20.29125 0.039191 0.119457 0.107260 0.22230 5.58898 11.54438 0.046220 0.036069 -0.007930 3.14774 9.22188 17.94700 -0.037300 -0.076865 -0.119543 3.63727 1.03001 13.95507 0.029811 0.063179 0.016349 6.75297 4.27158 17.94700 -0.037300 -0.076865 -0.119543 0.03204 5.98031 13.95507 0.029811 0.063179 0.016349 1.97606 7.17672 18.70009 0.023947 -0.004919 0.041057 5.21879 2.34874 12.63960 0.008676 0.014965 0.054291 5.58129 2.22643 18.70009 0.023947 -0.004919 0.041057 1.61355 7.29903 12.63960 0.008676 0.014965 0.054291 1.39623 0.78602 16.35612 -0.091360 -0.026933 -0.017491 5.37143 8.94796 14.34443 0.063489 0.057066 -0.045818 5.00146 5.73631 16.35612 -0.091360 -0.026933 -0.017491 1.76619 3.99766 14.34443 0.063489 0.057066 -0.045818 2.25025 4.91170 16.91620 -0.026662 0.026384 -0.002892 4.85490 4.82999 13.62640 -0.032977 -0.049597 0.004600 5.85549 -0.03860 16.91620 -0.026662 0.026384 -0.002892 1.24966 9.78028 13.62640 -0.032977 -0.049597 0.004600 0.56082 7.86125 15.75723 -0.050196 0.005103 0.035553 6.64563 1.95338 14.72418 -0.084523 -0.003389 -0.104349 4.16606 2.91096 15.75723 -0.050196 0.005103 0.035553 3.04040 6.90368 14.72418 -0.084523 -0.003389 -0.104349 1.13921 0.56903 20.60662 -0.100743 0.023300 0.008074 1.22705 8.04088 21.99376 -0.094895 -0.069297 -0.011014 4.74445 5.51933 20.60662 -0.100743 0.023300 0.008074 4.83229 3.09058 21.99376 -0.094895 -0.069297 -0.011014 1.60996 5.36353 20.66655 0.081175 0.014692 -0.018455 1.95450 2.69179 22.10401 0.034526 -0.009054 -0.041885 5.21520 0.41324 20.66655 0.081175 0.014692 -0.018455 5.55973 7.64209 22.10401 0.034526 -0.009054 -0.041885 3.21110 5.25014 23.10356 0.044502 -0.096924 -0.020781 3.24127 3.07922 19.49204 0.074905 0.056927 0.016145 6.81634 0.29984 23.10356 0.044502 -0.096924 -0.020781 6.84651 8.02952 19.49204 0.074905 0.056927 0.016145 1.12235 1.38686 17.07598 0.006631 -0.009420 -0.040563 5.68835 8.45755 13.50014 -0.001592 -0.045235 0.027389 4.72758 6.33715 17.07598 0.006631 -0.009420 -0.040563 2.08312 3.50726 13.50014 -0.001592 -0.045235 0.027389 2.04154 0.17618 16.76520 0.035753 -0.004351 0.010320 4.69857 9.65604 14.07828 0.011114 0.004981 -0.037554 5.64677 5.12647 16.76520 0.035753 -0.004351 0.010320 1.09334 4.70574 14.07828 0.011114 0.004981 -0.037554 1.43328 4.53378 16.53458 0.027975 0.015542 0.020572 5.74398 5.27677 13.72890 0.013127 0.023565 0.014672 5.03851 9.48408 16.53458 0.027975 0.015542 0.020572 2.13875 0.32647 13.72890 0.013127 0.023565 0.014672 1.99528 5.79652 17.25091 -0.012050 -0.051938 -0.071827 4.98623 4.03996 13.03862 -0.009153 -0.015355 0.013685 5.60052 0.84623 17.25091 -0.012050 -0.051938 -0.071827 1.38099 8.99025 13.03862 -0.009153 -0.015355 0.013685 1.52623 7.76647 15.58279 0.098188 0.022903 -0.053837 6.08484 2.06817 13.84553 0.075499 -0.045179 0.063415 5.13146 2.81617 15.58279 0.098188 0.022903 -0.053837 2.47961 7.01847 13.84553 0.075499 -0.045179 0.063415 0.21238 7.14701 15.12010 -0.094940 -0.045474 -0.016218 0.24787 2.48474 14.56353 0.004634 -0.014957 0.030071 3.81762 2.19672 15.12010 -0.094940 -0.045474 -0.016218 3.85311 7.43504 14.56353 0.004634 -0.014957 0.030071 0.97785 1.15709 19.79120 -0.003196 0.020833 -0.004901 1.02347 7.08467 22.01351 0.038712 -0.016586 -0.087412 4.58308 6.10738 19.79120 -0.003196 0.020833 -0.004901 4.62870 2.13438 22.01351 0.038712 -0.016586 -0.087412 1.93284 0.00427 20.39471 0.078360 0.011867 -0.102701 1.99207 8.11626 21.33659 0.042038 0.018177 0.150475 5.53807 4.95457 20.39471 0.078360 0.011867 -0.102701 5.59731 3.16596 21.33659 0.042038 0.018177 0.150475 0.81928 4.79168 20.44895 -0.067394 0.000697 0.019093 1.12630 2.90654 22.56585 -0.024619 0.070978 0.022183 4.42451 -0.15861 20.44895 -0.067394 0.000697 0.019093 4.73154 7.85684 22.56585 -0.024619 0.070978 0.022183 1.75532 5.98147 19.88546 -0.071797 -0.057178 0.048637 1.70564 1.89698 21.54264 0.029148 0.001900 -0.018868 5.36056 1.03117 19.88546 -0.071797 -0.057178 0.048637 5.31088 6.84727 21.54264 0.029148 0.001900 -0.018868 2.43029 5.27678 23.68930 0.048413 0.013255 -0.044596 2.48315 3.04613 18.86636 -0.030590 0.011752 0.011502 6.03553 0.32648 23.68930 0.048413 0.013255 -0.044596 6.08839 7.99643 18.86636 -0.030590 0.011752 0.011502 0.31971 -0.11097 23.62968 0.011971 -0.017383 0.017677 0.46446 7.77262 18.99632 -0.080158 0.066264 0.049648 3.92494 4.83933 23.62968 0.011971 -0.017383 0.017677 4.06970 2.82232 18.99632 -0.080158 0.066264 0.049648 ----------------------------------------------------------------------------------- total drift: -0.002812 0.000491 0.003839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2978505169 eV energy without entropy= -504.2774078841 energy(sigma->0) = -504.28762920 d Force = 0.1845226E-01[ 0.121E-01, 0.249E-01] d Energy = 0.1848256E-01-0.303E-04 d Force = 0.1721862E+01[ 0.183E+01, 0.161E+01] d Ewald = 0.1721992E+01-0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018483 1 .order -0.018452 -0.024850 -0.012054 (g-gl).g = 0.632E-01 g.g = 0.604E-01 gl.gl = 0.818E-01 g(Force) = 0.604E-01 g(Stress)= 0.000E+00 ortho =-0.638E-04 gamma = 0.77241 trial = 0.41144 opt step = 0.79903 (harmonic = 0.79903) maximal distance =0.01965006 next E = -504.303498 (d E = -0.02413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4057300E-02 (-0.6161957E+00) number of electron 319.9999982 magnetization augmentation part 24.2566463 magnetization free energy = -0.499141134978E+03 energy without entropy= -0.499120526179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1136302E-01 (-0.1226302E-01) number of electron 319.9999982 magnetization augmentation part 24.2685130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.499152497997E+03 energy without entropy= -0.499133460563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1679409E-02 (-0.3545092E-03) number of electron 319.9999982 magnetization augmentation part 24.2386968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 1.0637 0.4019 free energy = -0.499154177406E+03 energy without entropy= -0.499132696091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2451770E-02 (-0.4179664E-03) number of electron 319.9999982 magnetization augmentation part 24.2693235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.1201 0.9746 0.2572 free energy = -0.499151725636E+03 energy without entropy= -0.499132883796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1099441E-03 (-0.2599017E-03) number of electron 319.9999982 magnetization augmentation part 24.2564508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 2.1580 0.9693 0.3320 0.2405 free energy = -0.499151615692E+03 energy without entropy= -0.499130937971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8499665E-06 (-0.5782886E-03) number of electron 319.9999982 magnetization augmentation part 24.2577712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 2.1990 1.0213 1.0213 0.2540 0.1370 free energy = -0.499151614842E+03 energy without entropy= -0.499131083566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1562424E-03 (-0.1145328E-03) number of electron 319.9999982 magnetization augmentation part 24.2624729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.3802 1.1697 1.1697 0.7849 0.2503 0.1369 free energy = -0.499151458599E+03 energy without entropy= -0.499131458840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1143012E-04 (-0.5006350E-05) number of electron 319.9999982 magnetization augmentation part 24.2592548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 2.4350 1.2364 1.2364 0.9591 0.9591 0.2502 0.1369 free energy = -0.499151447169E+03 energy without entropy= -0.499131008174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5379017E-05 (-0.9949341E-06) number of electron 319.9999982 magnetization augmentation part 24.2592548 magnetization free energy = -0.499151452548E+03 energy without entropy= -0.499131265390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6132 2 -41.6132 3 -44.6550 4 -44.6550 5 -99.9012 6 -96.0558 7 -99.9012 8 -96.0560 9 -79.6576 10 -75.7746 11 -79.6576 12 -75.7746 13 -79.8564 14 -75.3829 15 -79.8564 16 -75.3829 17 -79.2181 18 -76.1760 19 -79.2181 20 -76.1761 21 -79.6535 22 -76.0195 23 -79.6535 24 -76.0194 25 -78.3854 26 -77.0997 27 -78.3854 28 -77.0997 29 -78.7146 30 -76.5744 31 -78.7146 32 -76.5743 33 -77.4457 34 -77.4591 35 -77.4457 36 -77.4591 37 -80.6531 38 -80.7153 39 -80.6531 40 -80.7153 41 -80.4962 42 -80.8947 43 -80.4962 44 -80.8947 45 -81.6818 46 -79.8528 47 -81.6818 48 -79.8528 49 -42.2999 50 -39.7270 51 -42.2999 52 -39.7270 53 -42.1691 54 -40.1242 55 -42.1691 56 -40.1242 57 -42.4240 58 -39.7843 59 -42.4240 60 -39.7843 61 -42.4667 62 -39.8735 63 -42.4667 64 -39.8735 65 -41.1975 66 -39.7427 67 -41.1975 68 -39.7427 69 -40.2914 70 -41.1640 71 -40.2915 72 -41.1640 73 -43.4159 74 -44.5074 75 -43.4159 76 -44.5074 77 -43.9931 78 -43.6941 79 -43.9931 80 -43.6941 81 -43.6885 82 -44.9756 83 -43.6885 84 -44.9756 85 -43.5654 86 -43.9262 87 -43.5654 88 -43.9262 89 -45.4971 90 -43.2919 91 -45.4971 92 -43.2919 93 -45.3726 94 -42.9832 95 -45.3726 96 -42.9832 E-fermi : -1.8864 XC(G=0): -4.3519 alpha+bet : -3.1374 Fermi energy: -1.8864400835 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3375 2.00000 2 -28.3218 2.00000 3 -26.3435 2.00000 4 -26.3346 2.00000 5 -25.6908 2.00000 6 -25.6577 2.00000 7 -25.4534 2.00000 8 -25.3812 2.00000 9 -25.2109 2.00000 10 -25.1240 2.00000 11 -25.0220 2.00000 12 -25.0171 2.00000 13 -24.5123 2.00000 14 -24.5106 2.00000 15 -24.4751 2.00000 16 -24.4563 2.00000 17 -24.1829 2.00000 18 -24.1571 2.00000 19 -24.1438 2.00000 20 -24.1394 2.00000 21 -23.9809 2.00000 22 -23.9238 2.00000 23 -23.4259 2.00000 24 -23.4073 2.00000 25 -23.1414 2.00000 26 -23.1280 2.00000 27 -22.2144 2.00000 28 -22.2016 2.00000 29 -21.8765 2.00000 30 -21.8733 2.00000 31 -21.6294 2.00000 32 -21.5450 2.00000 33 -21.2659 2.00000 34 -21.1780 2.00000 35 -20.3678 2.00000 36 -20.3567 2.00000 37 -20.3306 2.00000 38 -20.3153 2.00000 39 -20.1407 2.00000 40 -20.0693 2.00000 41 -14.6658 2.00000 42 -14.2835 2.00000 43 -14.1651 2.00000 44 -14.1465 2.00000 45 -13.7358 2.00000 46 -13.4828 2.00000 47 -13.3450 2.00000 48 -13.2744 2.00000 49 -13.2266 2.00000 50 -12.9030 2.00000 51 -12.8923 2.00000 52 -12.6851 2.00000 53 -12.6420 2.00000 54 -12.5145 2.00000 55 -11.8019 2.00000 56 -11.6858 2.00000 57 -11.6173 2.00000 58 -11.4776 2.00000 59 -11.4131 2.00000 60 -11.4054 2.00000 61 -11.2493 2.00000 62 -11.2184 2.00000 63 -11.1353 2.00000 64 -11.0358 2.00000 65 -10.8419 2.00000 66 -10.8409 2.00000 67 -10.6025 2.00000 68 -10.5752 2.00000 69 -10.5070 2.00000 70 -10.4295 2.00000 71 -10.1584 2.00000 72 -10.1086 2.00000 73 -10.0128 2.00000 74 -9.9749 2.00000 75 -9.9373 2.00000 76 -9.9351 2.00000 77 -9.9114 2.00000 78 -9.7862 2.00000 79 -9.6161 2.00000 80 -9.6016 2.00000 81 -9.5939 2.00000 82 -9.4916 2.00000 83 -9.4806 2.00000 84 -9.4393 2.00000 85 -9.1760 2.00000 86 -8.7003 2.00000 87 -8.6897 2.00000 88 -8.5345 2.00000 89 -8.5076 2.00000 90 -8.4298 2.00000 91 -8.3878 2.00000 92 -8.3107 2.00000 93 -8.2635 2.00000 94 -8.1954 2.00000 95 -8.1887 2.00000 96 -8.1599 2.00000 97 -8.1017 2.00000 98 -8.0425 2.00000 99 -7.9641 2.00000 100 -7.8714 2.00000 101 -7.8394 2.00000 102 -7.7765 2.00000 103 -7.7748 2.00000 104 -7.7123 2.00000 105 -7.7120 2.00000 106 -7.6994 2.00000 107 -7.6375 2.00000 108 -7.6147 2.00000 109 -7.6135 2.00000 110 -7.5687 2.00000 111 -7.5348 2.00000 112 -7.5118 2.00000 113 -7.3988 2.00000 114 -7.2685 2.00000 115 -7.1066 2.00000 116 -6.9533 2.00000 117 -6.8681 2.00000 118 -6.8279 2.00000 119 -6.7417 2.00000 120 -6.7239 2.00000 121 -6.6737 2.00000 122 -6.6663 2.00000 123 -6.5636 2.00000 124 -6.4417 2.00000 125 -6.3335 2.00000 126 -6.1466 2.00000 127 -6.0497 2.00000 128 -6.0478 2.00000 129 -5.9353 2.00000 130 -5.9164 2.00000 131 -5.8924 2.00000 132 -5.8322 2.00000 133 -5.5518 2.00000 134 -5.5107 2.00000 135 -5.2620 2.00000 136 -5.2487 2.00000 137 -4.9970 2.00000 138 -4.9501 2.00000 139 -4.8544 2.00000 140 -4.7120 2.00000 141 -4.6047 2.00000 142 -4.4390 2.00000 143 -4.4323 2.00000 144 -4.3794 2.00000 145 -4.2567 2.00000 146 -4.2123 2.00000 147 -3.9818 2.00000 148 -3.9483 2.00000 149 -3.8300 2.00000 150 -3.8146 2.00000 151 -3.7309 2.00000 152 -3.7139 2.00000 153 -3.4823 2.00000 154 -3.4278 2.00000 155 -2.5215 2.00000 156 -2.4348 2.00000 157 -2.2206 2.00000 158 -2.1490 2.00000 159 -1.9536 1.94268 160 -1.9248 1.72187 161 -1.9054 1.40910 162 -0.8033 0.00000 163 -0.0442 0.00000 164 0.0405 0.00000 165 0.6994 0.00000 166 0.9667 0.00000 167 1.2871 0.00000 168 1.5580 0.00000 169 1.6508 0.00000 170 1.6799 0.00000 171 1.9918 0.00000 172 1.9999 0.00000 173 2.2467 0.00000 174 2.3759 0.00000 175 2.4626 0.00000 176 2.6888 0.00000 177 2.7035 0.00000 178 2.7990 0.00000 179 2.9480 0.00000 180 3.0320 0.00000 181 3.0377 0.00000 182 3.1114 0.00000 183 3.1190 0.00000 184 3.2544 0.00000 185 3.3496 0.00000 186 3.3837 0.00000 187 3.6081 0.00000 188 3.6121 0.00000 189 3.6948 0.00000 190 3.7503 0.00000 191 3.8040 0.00000 192 3.8754 0.00000 193 3.9602 0.00000 194 3.9908 0.00000 195 4.1738 0.00000 196 4.2162 0.00000 197 4.2622 0.00000 198 4.3220 0.00000 199 4.4134 0.00000 200 4.4837 0.00000 201 4.5169 0.00000 202 4.7786 0.00000 203 4.8241 0.00000 204 4.8390 0.00000 205 4.8456 0.00000 206 4.8818 0.00000 207 5.1387 0.00000 208 5.1744 0.00000 209 5.2548 0.00000 210 5.2977 0.00000 211 5.3248 0.00000 212 5.3522 0.00000 213 5.3642 0.00000 214 5.5061 0.00000 215 5.5628 0.00000 216 5.5837 0.00000 217 5.6276 0.00000 218 5.6499 0.00000 219 5.7214 0.00000 220 5.7695 0.00000 221 5.7778 0.00000 222 5.7824 0.00000 223 5.8525 0.00000 224 5.8616 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3315 2.00000 2 -28.3236 2.00000 3 -26.3411 2.00000 4 -26.3366 2.00000 5 -25.6841 2.00000 6 -25.6680 2.00000 7 -25.4312 2.00000 8 -25.3961 2.00000 9 -25.1942 2.00000 10 -25.1468 2.00000 11 -25.0345 2.00000 12 -25.0310 2.00000 13 -24.5653 2.00000 14 -24.5552 2.00000 15 -24.4698 2.00000 16 -24.4604 2.00000 17 -24.2195 2.00000 18 -24.2103 2.00000 19 -24.0555 2.00000 20 -24.0360 2.00000 21 -23.9518 2.00000 22 -23.9096 2.00000 23 -23.4252 2.00000 24 -23.4158 2.00000 25 -23.1360 2.00000 26 -23.1290 2.00000 27 -22.2083 2.00000 28 -22.2013 2.00000 29 -21.9015 2.00000 30 -21.8980 2.00000 31 -21.5885 2.00000 32 -21.5449 2.00000 33 -21.2403 2.00000 34 -21.1996 2.00000 35 -20.3725 2.00000 36 -20.3493 2.00000 37 -20.3367 2.00000 38 -20.3216 2.00000 39 -20.1197 2.00000 40 -20.0834 2.00000 41 -14.6556 2.00000 42 -14.4939 2.00000 43 -14.1609 2.00000 44 -14.1518 2.00000 45 -13.6934 2.00000 46 -13.5707 2.00000 47 -13.3376 2.00000 48 -13.2823 2.00000 49 -13.1279 2.00000 50 -13.0239 2.00000 51 -12.8978 2.00000 52 -12.8510 2.00000 53 -12.5073 2.00000 54 -12.4506 2.00000 55 -11.7807 2.00000 56 -11.7805 2.00000 57 -11.4592 2.00000 58 -11.4426 2.00000 59 -11.3548 2.00000 60 -11.3139 2.00000 61 -11.1769 2.00000 62 -11.1619 2.00000 63 -11.0256 2.00000 64 -11.0143 2.00000 65 -10.8153 2.00000 66 -10.7555 2.00000 67 -10.6923 2.00000 68 -10.6442 2.00000 69 -10.5474 2.00000 70 -10.4941 2.00000 71 -10.1687 2.00000 72 -10.0938 2.00000 73 -9.9655 2.00000 74 -9.9583 2.00000 75 -9.9230 2.00000 76 -9.8797 2.00000 77 -9.8237 2.00000 78 -9.7845 2.00000 79 -9.7234 2.00000 80 -9.6442 2.00000 81 -9.5737 2.00000 82 -9.4902 2.00000 83 -9.4666 2.00000 84 -9.3955 2.00000 85 -9.1502 2.00000 86 -8.8669 2.00000 87 -8.6509 2.00000 88 -8.5457 2.00000 89 -8.5150 2.00000 90 -8.4171 2.00000 91 -8.4056 2.00000 92 -8.3562 2.00000 93 -8.2459 2.00000 94 -8.1971 2.00000 95 -8.1139 2.00000 96 -8.1106 2.00000 97 -8.0640 2.00000 98 -8.0150 2.00000 99 -8.0003 2.00000 100 -7.9710 2.00000 101 -7.9100 2.00000 102 -7.8950 2.00000 103 -7.8063 2.00000 104 -7.7882 2.00000 105 -7.7244 2.00000 106 -7.6675 2.00000 107 -7.6140 2.00000 108 -7.5915 2.00000 109 -7.5797 2.00000 110 -7.5282 2.00000 111 -7.4975 2.00000 112 -7.4864 2.00000 113 -7.4630 2.00000 114 -7.3657 2.00000 115 -7.0297 2.00000 116 -6.9836 2.00000 117 -6.8360 2.00000 118 -6.8311 2.00000 119 -6.7363 2.00000 120 -6.7126 2.00000 121 -6.7092 2.00000 122 -6.6798 2.00000 123 -6.4384 2.00000 124 -6.4111 2.00000 125 -6.2723 2.00000 126 -6.1988 2.00000 127 -6.1448 2.00000 128 -6.0883 2.00000 129 -5.9483 2.00000 130 -5.9346 2.00000 131 -5.9145 2.00000 132 -5.9049 2.00000 133 -5.5846 2.00000 134 -5.5448 2.00000 135 -5.2487 2.00000 136 -5.2316 2.00000 137 -5.0129 2.00000 138 -4.9861 2.00000 139 -4.8559 2.00000 140 -4.8027 2.00000 141 -4.5448 2.00000 142 -4.4748 2.00000 143 -4.3777 2.00000 144 -4.3463 2.00000 145 -4.2718 2.00000 146 -4.2669 2.00000 147 -3.9689 2.00000 148 -3.9633 2.00000 149 -3.8121 2.00000 150 -3.8112 2.00000 151 -3.7373 2.00000 152 -3.7317 2.00000 153 -3.4587 2.00000 154 -3.4298 2.00000 155 -2.4926 2.00000 156 -2.4504 2.00000 157 -2.1992 2.00000 158 -2.1644 2.00000 159 -1.9523 1.93733 160 -1.9377 1.85274 161 -1.5503 0.00000 162 -0.7965 0.00000 163 -0.1292 0.00000 164 0.2611 0.00000 165 0.4049 0.00000 166 0.6638 0.00000 167 1.1322 0.00000 168 1.3556 0.00000 169 1.4401 0.00000 170 1.9798 0.00000 171 2.0330 0.00000 172 2.2546 0.00000 173 2.3222 0.00000 174 2.5478 0.00000 175 2.6126 0.00000 176 2.6692 0.00000 177 2.7429 0.00000 178 2.8207 0.00000 179 3.0214 0.00000 180 3.0477 0.00000 181 3.0872 0.00000 182 3.2071 0.00000 183 3.2118 0.00000 184 3.2477 0.00000 185 3.3769 0.00000 186 3.4585 0.00000 187 3.4730 0.00000 188 3.6411 0.00000 189 3.6841 0.00000 190 3.7645 0.00000 191 3.8021 0.00000 192 3.8216 0.00000 193 4.0191 0.00000 194 4.0452 0.00000 195 4.1488 0.00000 196 4.3008 0.00000 197 4.3494 0.00000 198 4.3927 0.00000 199 4.4722 0.00000 200 4.5563 0.00000 201 4.5846 0.00000 202 4.6076 0.00000 203 4.7158 0.00000 204 4.7353 0.00000 205 4.8110 0.00000 206 4.9505 0.00000 207 5.0120 0.00000 208 5.0810 0.00000 209 5.1032 0.00000 210 5.2476 0.00000 211 5.3241 0.00000 212 5.3949 0.00000 213 5.4147 0.00000 214 5.4604 0.00000 215 5.4749 0.00000 216 5.5382 0.00000 217 5.6236 0.00000 218 5.6626 0.00000 219 5.7009 0.00000 220 5.7257 0.00000 221 5.8427 0.00000 222 5.8725 0.00000 223 5.9542 0.00000 224 5.9701 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3297 2.00000 2 -28.3297 2.00000 3 -26.3390 2.00000 4 -26.3390 2.00000 5 -25.6752 2.00000 6 -25.6752 2.00000 7 -25.4256 2.00000 8 -25.4256 2.00000 9 -25.1404 2.00000 10 -25.1404 2.00000 11 -25.0393 2.00000 12 -25.0393 2.00000 13 -24.5111 2.00000 14 -24.5111 2.00000 15 -24.4658 2.00000 16 -24.4658 2.00000 17 -24.1720 2.00000 18 -24.1720 2.00000 19 -24.1405 2.00000 20 -24.1405 2.00000 21 -23.9490 2.00000 22 -23.9490 2.00000 23 -23.4169 2.00000 24 -23.4169 2.00000 25 -23.1351 2.00000 26 -23.1351 2.00000 27 -22.2084 2.00000 28 -22.2084 2.00000 29 -21.8754 2.00000 30 -21.8754 2.00000 31 -21.5857 2.00000 32 -21.5857 2.00000 33 -21.2255 2.00000 34 -21.2255 2.00000 35 -20.3451 2.00000 36 -20.3451 2.00000 37 -20.3357 2.00000 38 -20.3357 2.00000 39 -20.1063 2.00000 40 -20.1063 2.00000 41 -14.5214 2.00000 42 -14.5214 2.00000 43 -14.1565 2.00000 44 -14.1565 2.00000 45 -13.5136 2.00000 46 -13.5136 2.00000 47 -13.3156 2.00000 48 -13.3156 2.00000 49 -13.0992 2.00000 50 -13.0992 2.00000 51 -12.8370 2.00000 52 -12.8370 2.00000 53 -12.5791 2.00000 54 -12.5791 2.00000 55 -11.6513 2.00000 56 -11.6513 2.00000 57 -11.5671 2.00000 58 -11.5671 2.00000 59 -11.4463 2.00000 60 -11.4463 2.00000 61 -11.2449 2.00000 62 -11.2449 2.00000 63 -11.0288 2.00000 64 -11.0288 2.00000 65 -10.7651 2.00000 66 -10.7651 2.00000 67 -10.6686 2.00000 68 -10.6686 2.00000 69 -10.5943 2.00000 70 -10.5943 2.00000 71 -10.1085 2.00000 72 -10.1085 2.00000 73 -10.0011 2.00000 74 -10.0011 2.00000 75 -9.9197 2.00000 76 -9.9197 2.00000 77 -9.6877 2.00000 78 -9.6877 2.00000 79 -9.6269 2.00000 80 -9.6269 2.00000 81 -9.6119 2.00000 82 -9.6119 2.00000 83 -9.4833 2.00000 84 -9.4833 2.00000 85 -9.0082 2.00000 86 -9.0082 2.00000 87 -8.5714 2.00000 88 -8.5714 2.00000 89 -8.4403 2.00000 90 -8.4403 2.00000 91 -8.3277 2.00000 92 -8.3277 2.00000 93 -8.2786 2.00000 94 -8.2786 2.00000 95 -8.1445 2.00000 96 -8.1445 2.00000 97 -8.0484 2.00000 98 -8.0484 2.00000 99 -7.9315 2.00000 100 -7.9315 2.00000 101 -7.8214 2.00000 102 -7.8214 2.00000 103 -7.7238 2.00000 104 -7.7238 2.00000 105 -7.6626 2.00000 106 -7.6626 2.00000 107 -7.6099 2.00000 108 -7.6099 2.00000 109 -7.5897 2.00000 110 -7.5897 2.00000 111 -7.5437 2.00000 112 -7.5437 2.00000 113 -7.3740 2.00000 114 -7.3740 2.00000 115 -7.0850 2.00000 116 -7.0850 2.00000 117 -6.8596 2.00000 118 -6.8596 2.00000 119 -6.7382 2.00000 120 -6.7382 2.00000 121 -6.6706 2.00000 122 -6.6706 2.00000 123 -6.4678 2.00000 124 -6.4678 2.00000 125 -6.1828 2.00000 126 -6.1827 2.00000 127 -6.0891 2.00000 128 -6.0891 2.00000 129 -5.9282 2.00000 130 -5.9282 2.00000 131 -5.8594 2.00000 132 -5.8594 2.00000 133 -5.5226 2.00000 134 -5.5226 2.00000 135 -5.2675 2.00000 136 -5.2675 2.00000 137 -4.9703 2.00000 138 -4.9703 2.00000 139 -4.7622 2.00000 140 -4.7622 2.00000 141 -4.5199 2.00000 142 -4.5199 2.00000 143 -4.4017 2.00000 144 -4.4017 2.00000 145 -4.2671 2.00000 146 -4.2671 2.00000 147 -3.9627 2.00000 148 -3.9627 2.00000 149 -3.8020 2.00000 150 -3.8020 2.00000 151 -3.7474 2.00000 152 -3.7474 2.00000 153 -3.4505 2.00000 154 -3.4505 2.00000 155 -2.4743 2.00000 156 -2.4743 2.00000 157 -2.1838 2.00000 158 -2.1838 2.00000 159 -1.9422 1.88546 160 -1.9422 1.88517 161 -1.5118 0.00000 162 -1.5118 0.00000 163 0.3690 0.00000 164 0.3690 0.00000 165 0.8627 0.00000 166 0.8627 0.00000 167 1.2683 0.00000 168 1.2683 0.00000 169 1.4795 0.00000 170 1.4795 0.00000 171 1.8477 0.00000 172 1.8477 0.00000 173 2.3751 0.00000 174 2.3751 0.00000 175 2.6096 0.00000 176 2.6096 0.00000 177 2.8075 0.00000 178 2.8075 0.00000 179 3.0127 0.00000 180 3.0127 0.00000 181 3.1169 0.00000 182 3.1170 0.00000 183 3.1933 0.00000 184 3.1933 0.00000 185 3.4356 0.00000 186 3.4356 0.00000 187 3.5786 0.00000 188 3.5786 0.00000 189 3.7165 0.00000 190 3.7166 0.00000 191 3.8696 0.00000 192 3.8697 0.00000 193 4.1080 0.00000 194 4.1080 0.00000 195 4.2731 0.00000 196 4.2731 0.00000 197 4.3469 0.00000 198 4.3469 0.00000 199 4.4518 0.00000 200 4.4518 0.00000 201 4.6375 0.00000 202 4.6377 0.00000 203 4.7719 0.00000 204 4.7720 0.00000 205 4.8402 0.00000 206 4.8402 0.00000 207 4.9994 0.00000 208 4.9994 0.00000 209 5.1513 0.00000 210 5.1513 0.00000 211 5.2271 0.00000 212 5.2271 0.00000 213 5.3797 0.00000 214 5.3797 0.00000 215 5.4945 0.00000 216 5.4945 0.00000 217 5.5984 0.00000 218 5.5985 0.00000 219 5.6794 0.00000 220 5.6795 0.00000 221 5.7989 0.00000 222 5.7989 0.00000 223 5.8963 0.00000 224 5.8963 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3285 2.00000 2 -28.3266 2.00000 3 -26.3397 2.00000 4 -26.3378 2.00000 5 -25.6910 2.00000 6 -25.6581 2.00000 7 -25.4342 2.00000 8 -25.4175 2.00000 9 -25.1516 2.00000 10 -25.1256 2.00000 11 -25.0800 2.00000 12 -25.0237 2.00000 13 -24.5712 2.00000 14 -24.5579 2.00000 15 -24.4652 2.00000 16 -24.4649 2.00000 17 -24.2145 2.00000 18 -24.2131 2.00000 19 -24.0652 2.00000 20 -24.0174 2.00000 21 -23.9604 2.00000 22 -23.9079 2.00000 23 -23.4222 2.00000 24 -23.4186 2.00000 25 -23.1387 2.00000 26 -23.1266 2.00000 27 -22.2067 2.00000 28 -22.2032 2.00000 29 -21.9081 2.00000 30 -21.8949 2.00000 31 -21.5795 2.00000 32 -21.5436 2.00000 33 -21.2540 2.00000 34 -21.1921 2.00000 35 -20.3675 2.00000 36 -20.3645 2.00000 37 -20.3297 2.00000 38 -20.3195 2.00000 39 -20.1173 2.00000 40 -20.0849 2.00000 41 -14.6431 2.00000 42 -14.5204 2.00000 43 -14.1632 2.00000 44 -14.1516 2.00000 45 -13.7171 2.00000 46 -13.3893 2.00000 47 -13.3392 2.00000 48 -13.3386 2.00000 49 -13.1656 2.00000 50 -13.0714 2.00000 51 -12.9123 2.00000 52 -12.8541 2.00000 53 -12.5222 2.00000 54 -12.4787 2.00000 55 -11.7239 2.00000 56 -11.6140 2.00000 57 -11.5369 2.00000 58 -11.5025 2.00000 59 -11.4213 2.00000 60 -11.2967 2.00000 61 -11.1877 2.00000 62 -11.1598 2.00000 63 -10.9985 2.00000 64 -10.9810 2.00000 65 -10.8199 2.00000 66 -10.7466 2.00000 67 -10.6949 2.00000 68 -10.6479 2.00000 69 -10.5896 2.00000 70 -10.5111 2.00000 71 -10.1225 2.00000 72 -10.0655 2.00000 73 -9.9913 2.00000 74 -9.9613 2.00000 75 -9.9190 2.00000 76 -9.8804 2.00000 77 -9.8224 2.00000 78 -9.7583 2.00000 79 -9.7247 2.00000 80 -9.6201 2.00000 81 -9.5697 2.00000 82 -9.5332 2.00000 83 -9.4598 2.00000 84 -9.3951 2.00000 85 -9.0762 2.00000 86 -9.0627 2.00000 87 -8.6514 2.00000 88 -8.5457 2.00000 89 -8.4583 2.00000 90 -8.4501 2.00000 91 -8.4295 2.00000 92 -8.3582 2.00000 93 -8.2467 2.00000 94 -8.1875 2.00000 95 -8.1552 2.00000 96 -8.0876 2.00000 97 -8.0422 2.00000 98 -8.0336 2.00000 99 -8.0012 2.00000 100 -7.9455 2.00000 101 -7.8716 2.00000 102 -7.8158 2.00000 103 -7.7549 2.00000 104 -7.7441 2.00000 105 -7.6820 2.00000 106 -7.6773 2.00000 107 -7.6256 2.00000 108 -7.6120 2.00000 109 -7.5848 2.00000 110 -7.5463 2.00000 111 -7.5009 2.00000 112 -7.4843 2.00000 113 -7.4099 2.00000 114 -7.4061 2.00000 115 -7.1334 2.00000 116 -7.0600 2.00000 117 -6.9098 2.00000 118 -6.8018 2.00000 119 -6.7360 2.00000 120 -6.7285 2.00000 121 -6.6799 2.00000 122 -6.6110 2.00000 123 -6.4819 2.00000 124 -6.3258 2.00000 125 -6.2430 2.00000 126 -6.2138 2.00000 127 -6.1793 2.00000 128 -6.1285 2.00000 129 -5.9496 2.00000 130 -5.9309 2.00000 131 -5.9137 2.00000 132 -5.9040 2.00000 133 -5.6143 2.00000 134 -5.4918 2.00000 135 -5.2457 2.00000 136 -5.2246 2.00000 137 -5.0102 2.00000 138 -4.9837 2.00000 139 -4.8652 2.00000 140 -4.7900 2.00000 141 -4.5193 2.00000 142 -4.5047 2.00000 143 -4.4005 2.00000 144 -4.3459 2.00000 145 -4.2755 2.00000 146 -4.2483 2.00000 147 -3.9715 2.00000 148 -3.9550 2.00000 149 -3.8335 2.00000 150 -3.7946 2.00000 151 -3.7620 2.00000 152 -3.7237 2.00000 153 -3.4437 2.00000 154 -3.4358 2.00000 155 -2.5052 2.00000 156 -2.4465 2.00000 157 -2.1977 2.00000 158 -2.1585 2.00000 159 -1.9473 1.91471 160 -1.9404 1.87309 161 -1.2156 0.00000 162 -1.2111 0.00000 163 -0.1876 0.00000 164 -0.0327 0.00000 165 0.7438 0.00000 166 0.8592 0.00000 167 1.2162 0.00000 168 1.5974 0.00000 169 1.6863 0.00000 170 1.7104 0.00000 171 1.9143 0.00000 172 1.9593 0.00000 173 2.4509 0.00000 174 2.4997 0.00000 175 2.5672 0.00000 176 2.6849 0.00000 177 2.7255 0.00000 178 2.8099 0.00000 179 2.9225 0.00000 180 3.0041 0.00000 181 3.1607 0.00000 182 3.2131 0.00000 183 3.2703 0.00000 184 3.2784 0.00000 185 3.3198 0.00000 186 3.3531 0.00000 187 3.5147 0.00000 188 3.5661 0.00000 189 3.6233 0.00000 190 3.7429 0.00000 191 3.8446 0.00000 192 3.8539 0.00000 193 3.9542 0.00000 194 4.0361 0.00000 195 4.1958 0.00000 196 4.2124 0.00000 197 4.3160 0.00000 198 4.3450 0.00000 199 4.4423 0.00000 200 4.5216 0.00000 201 4.6869 0.00000 202 4.6964 0.00000 203 4.8102 0.00000 204 4.8308 0.00000 205 4.9016 0.00000 206 4.9833 0.00000 207 5.0575 0.00000 208 5.0635 0.00000 209 5.1554 0.00000 210 5.1561 0.00000 211 5.2806 0.00000 212 5.3275 0.00000 213 5.4346 0.00000 214 5.4859 0.00000 215 5.5176 0.00000 216 5.5689 0.00000 217 5.5715 0.00000 218 5.6048 0.00000 219 5.6697 0.00000 220 5.7301 0.00000 221 5.7685 0.00000 222 5.8352 0.00000 223 5.8547 0.00000 224 5.9585 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.006 -0.004 9.683 30.963 0.001 0.010 -0.008 0.002 0.022 -0.016 0.000 0.001 6.909 0.001 -0.000 10.343 0.001 -0.001 0.002 0.010 0.001 6.910 0.001 0.001 10.345 0.002 -0.002 -0.008 -0.000 0.001 6.909 -0.001 0.002 10.343 0.001 0.002 10.343 0.001 -0.001 14.563 0.002 -0.001 0.006 0.022 0.001 10.345 0.002 0.002 14.565 0.003 -0.004 -0.016 -0.001 0.002 10.343 -0.001 0.003 14.561 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.001 0.001 0.007 0.000 0.000 0.008 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.010 -0.000 -0.001 -0.000 0.001 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 -0.005 -0.040 0.025 0.000 0.005 -0.004 0.006 0.003 -0.009 -0.018 0.014 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.005 -0.000 0.095 0.000 0.002 -0.010 -0.000 -0.000 0.000 0.002 0.002 -0.001 -0.007 -0.040 0.001 0.000 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.025 -0.002 0.002 -0.010 0.110 -0.000 0.001 -0.012 -0.009 -0.000 0.011 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.000 0.006 -0.000 0.000 -0.002 -0.009 -0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.003 -0.000 0.002 0.002 -0.000 -0.000 -0.000 0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.018 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.007 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289644 Edisp (eV): -5.15208 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78062.12146 78010.91123-84616.93178 -160.17333 593.96150 21.42372 Hartree 82808.29261 82990.28089-77073.13458 -51.31092 285.04673 36.52458 E(xc) -1468.95453 -1470.38984 -1471.81698 -0.64009 1.62022 -0.12738 Local ************************157365.42534 183.51331 -804.64736 -66.11051 n-local -843.54663 -838.45283 -853.22369 -1.40791 2.80322 0.88321 augment 205.07574 213.06966 217.30147 1.74948 -4.90625 0.62282 Kinetic 6038.80646 6141.12824 6220.57049 26.86679 -73.66652 7.99523 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67575 -6.74012 -5.73768 0.04322 0.10244 -0.05561 ------------------------------------------------------------------------------------- Total 1.79009 -5.04820 -4.80876 -1.35946 0.31398 1.15605 in kB 1.54521 -4.35762 -4.15093 -1.17349 0.27102 0.99791 external pressure = -2.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.446E+01 -.376E+01 0.149E+03 -.358E+01 0.362E+01 -.150E+03 -.895E+00 0.157E+00 0.136E+01 -.793E-04 0.365E-03 0.125E-01 0.446E+01 -.376E+01 0.149E+03 -.358E+01 0.362E+01 -.150E+03 -.895E+00 0.157E+00 0.136E+01 -.130E-03 0.697E-03 0.125E-01 0.530E+01 -.302E+01 -.277E+03 -.536E+01 0.252E+01 0.276E+03 0.583E-01 0.502E+00 0.130E+01 -.433E-04 0.172E-03 0.102E-01 0.530E+01 -.302E+01 -.277E+03 -.536E+01 0.252E+01 0.276E+03 0.583E-01 0.502E+00 0.130E+01 -.441E-04 0.179E-03 0.102E-01 0.812E+00 -.112E+02 -.276E+03 -.840E+00 0.135E+02 0.272E+03 -.665E-01 -.214E+01 0.441E+01 0.934E-05 -.515E-03 0.396E-01 0.116E+01 0.721E+01 0.989E+03 -.269E+01 -.926E+01 -.995E+03 0.142E+01 0.183E+01 0.601E+01 0.551E-03 0.436E-03 0.320E-01 0.812E+00 -.112E+02 -.276E+03 -.840E+00 0.135E+02 0.272E+03 -.665E-01 -.214E+01 0.441E+01 0.274E-04 -.445E-03 0.397E-01 0.116E+01 0.721E+01 0.989E+03 -.269E+01 -.926E+01 -.995E+03 0.142E+01 0.183E+01 0.601E+01 0.517E-03 0.484E-03 0.303E-01 -.186E+03 0.110E+03 -.206E+03 0.222E+03 -.132E+03 0.198E+03 -.358E+02 0.216E+02 0.752E+01 -.899E-03 0.110E-02 0.370E-01 0.208E+03 -.171E+03 0.109E+04 -.239E+03 0.201E+03 -.110E+04 0.315E+02 -.303E+02 0.132E+02 -.823E-02 0.973E-02 0.134E-01 -.186E+03 0.110E+03 -.206E+03 0.222E+03 -.132E+03 0.198E+03 -.358E+02 0.216E+02 0.752E+01 -.898E-03 0.108E-02 0.368E-01 0.208E+03 -.171E+03 0.109E+04 -.239E+03 0.201E+03 -.110E+04 0.315E+02 -.303E+02 0.132E+02 -.886E-02 0.113E-01 0.133E-01 -.240E+02 -.836E+02 -.840E+03 0.266E+02 0.946E+02 0.874E+03 -.263E+01 -.109E+02 -.341E+02 0.298E-02 0.126E-02 0.377E-01 0.395E+01 0.216E+03 0.127E+04 -.531E+01 -.254E+03 -.131E+04 0.142E+01 0.380E+02 0.376E+02 -.312E-03 -.144E-01 -.842E-02 -.240E+02 -.836E+02 -.840E+03 0.266E+02 0.946E+02 0.874E+03 -.263E+01 -.109E+02 -.341E+02 0.298E-02 0.130E-02 0.378E-01 0.395E+01 0.216E+03 0.127E+04 -.531E+01 -.254E+03 -.131E+04 0.142E+01 0.380E+02 0.376E+02 -.391E-03 -.120E-01 -.759E-02 -.580E+01 -.201E+03 0.565E+02 0.719E+01 0.241E+03 -.871E+02 -.143E+01 -.397E+02 0.305E+02 -.423E-03 0.181E-02 0.395E-01 0.516E+02 0.114E+03 0.504E+03 -.574E+02 -.128E+03 -.474E+03 0.587E+01 0.141E+02 -.298E+02 -.359E-02 -.740E-02 0.464E-01 -.580E+01 -.201E+03 0.565E+02 0.719E+01 0.241E+03 -.871E+02 -.143E+01 -.397E+02 0.305E+02 -.382E-03 0.200E-02 0.395E-01 0.516E+02 0.114E+03 0.504E+03 -.574E+02 -.128E+03 -.474E+03 0.587E+01 0.141E+02 -.298E+02 -.324E-02 -.628E-02 0.452E-01 0.176E+03 0.130E+03 -.203E+03 -.208E+03 -.156E+03 0.194E+03 0.322E+02 0.259E+02 0.891E+01 0.540E-03 0.115E-02 0.400E-01 -.252E+03 -.899E+02 0.102E+04 0.289E+03 0.108E+03 -.103E+04 -.367E+02 -.179E+02 0.622E+01 0.117E-01 0.516E-02 0.209E-01 0.176E+03 0.130E+03 -.203E+03 -.208E+03 -.156E+03 0.194E+03 0.322E+02 0.259E+02 0.891E+01 0.562E-03 0.116E-02 0.402E-01 -.252E+03 -.899E+02 0.102E+04 0.289E+03 0.108E+03 -.103E+04 -.367E+02 -.179E+02 0.622E+01 0.117E-01 0.471E-02 0.205E-01 -.240E+02 -.237E+02 0.239E+03 0.161E+02 0.273E+02 -.279E+03 0.780E+01 -.357E+01 0.397E+02 0.431E-03 -.607E-03 0.387E-01 0.250E+02 0.362E+02 0.564E+03 -.186E+02 -.466E+02 -.537E+03 -.633E+01 0.104E+02 -.277E+02 -.124E-02 0.541E-03 0.382E-01 -.240E+02 -.237E+02 0.239E+03 0.161E+02 0.273E+02 -.279E+03 0.780E+01 -.357E+01 0.397E+02 0.544E-03 -.173E-03 0.385E-01 0.250E+02 0.362E+02 0.564E+03 -.186E+02 -.466E+02 -.537E+03 -.633E+01 0.104E+02 -.277E+02 -.183E-02 0.200E-02 0.384E-01 -.299E+02 0.411E+02 0.720E+02 0.673E+02 -.604E+02 -.664E+02 -.375E+02 0.193E+02 -.566E+01 0.481E-03 0.152E-02 0.388E-01 0.562E+02 -.553E+02 0.788E+03 -.825E+02 0.682E+02 -.781E+03 0.263E+02 -.129E+02 -.700E+01 -.276E-03 0.693E-02 0.303E-01 -.299E+02 0.411E+02 0.720E+02 0.673E+02 -.604E+02 -.664E+02 -.375E+02 0.193E+02 -.566E+01 0.595E-03 0.100E-02 0.388E-01 0.562E+02 -.553E+02 0.788E+03 -.825E+02 0.682E+02 -.781E+03 0.263E+02 -.129E+02 -.700E+01 -.887E-03 0.486E-02 0.304E-01 0.415E+02 -.218E+02 0.207E+03 -.628E+02 0.397E+02 -.181E+03 0.212E+02 -.178E+02 -.263E+02 -.313E-03 -.100E-02 0.413E-01 -.465E+02 -.599E+01 0.494E+03 0.320E+02 -.979E+01 -.469E+03 0.143E+02 0.158E+02 -.253E+02 0.320E-02 -.339E-04 0.391E-01 0.415E+02 -.218E+02 0.207E+03 -.628E+02 0.397E+02 -.181E+03 0.212E+02 -.178E+02 -.263E+02 -.316E-03 -.657E-03 0.423E-01 -.465E+02 -.599E+01 0.494E+03 0.320E+02 -.979E+01 -.469E+03 0.143E+02 0.158E+02 -.253E+02 0.274E-02 0.112E-03 0.382E-01 0.749E+01 -.187E+01 -.749E+03 -.249E+02 0.493E+01 0.776E+03 0.173E+02 -.304E+01 -.270E+02 0.219E-03 0.216E-02 0.350E-01 -.766E+00 -.101E+01 -.107E+04 -.970E+01 0.294E+02 0.110E+04 0.104E+02 -.285E+02 -.225E+02 0.146E-02 -.344E-02 0.253E-01 0.749E+01 -.187E+01 -.749E+03 -.249E+02 0.493E+01 0.776E+03 0.173E+02 -.304E+01 -.270E+02 0.221E-03 0.219E-02 0.349E-01 -.766E+00 -.101E+01 -.107E+04 -.970E+01 0.294E+02 0.110E+04 0.104E+02 -.285E+02 -.225E+02 0.146E-02 -.343E-02 0.253E-01 0.641E+01 -.629E+01 -.785E+03 0.811E+01 0.962E+01 0.814E+03 -.144E+02 -.327E+01 -.290E+02 -.271E-02 -.421E-03 0.407E-01 -.320E+02 0.489E+01 -.105E+04 0.681E+02 0.682E+01 0.105E+04 -.359E+02 -.117E+02 -.374E+01 -.598E-02 0.985E-03 0.275E-01 0.641E+01 -.629E+01 -.785E+03 0.811E+01 0.962E+01 0.814E+03 -.144E+02 -.327E+01 -.290E+02 -.270E-02 -.446E-03 0.407E-01 -.320E+02 0.489E+01 -.105E+04 0.681E+02 0.682E+01 0.105E+04 -.359E+02 -.117E+02 -.374E+01 -.598E-02 0.979E-03 0.275E-01 0.642E+01 -.489E+02 -.108E+04 -.253E+01 0.670E+02 0.104E+04 -.387E+01 -.182E+02 0.383E+02 -.466E-03 -.326E-02 0.204E-01 0.939E+01 0.237E+01 -.452E+03 -.980E+01 0.147E+01 0.482E+03 0.568E+00 -.382E+01 -.293E+02 -.212E-02 0.311E-03 0.374E-01 0.642E+01 -.489E+02 -.108E+04 -.253E+01 0.670E+02 0.104E+04 -.387E+01 -.182E+02 0.383E+02 -.471E-03 -.327E-02 0.204E-01 0.939E+01 0.237E+01 -.452E+03 -.980E+01 0.147E+01 0.482E+03 0.568E+00 -.382E+01 -.293E+02 -.210E-02 0.267E-03 0.373E-01 0.123E+02 -.427E+02 -.301E+02 -.147E+02 0.479E+02 0.360E+02 0.240E+01 -.520E+01 -.590E+01 0.218E-04 0.201E-04 0.640E-02 0.209E+01 0.180E+02 0.174E+03 -.185E+00 -.211E+02 -.179E+03 -.191E+01 0.309E+01 0.520E+01 -.162E-02 0.102E-02 0.657E-02 0.123E+02 -.427E+02 -.301E+02 -.147E+02 0.479E+02 0.360E+02 0.240E+01 -.520E+01 -.590E+01 0.291E-04 0.470E-04 0.636E-02 0.209E+01 0.180E+02 0.174E+03 -.185E+00 -.211E+02 -.179E+03 -.191E+01 0.309E+01 0.520E+01 -.186E-02 0.136E-02 0.673E-02 -.465E+02 0.373E+02 0.114E-01 0.521E+02 -.426E+02 0.337E+01 -.551E+01 0.524E+01 -.332E+01 -.933E-04 0.513E-04 0.635E-02 0.359E+02 -.212E+02 0.122E+03 -.407E+02 0.261E+02 -.124E+03 0.473E+01 -.484E+01 0.174E+01 0.187E-03 -.793E-03 0.647E-02 -.465E+02 0.373E+02 0.114E-01 0.521E+02 -.426E+02 0.337E+01 -.551E+01 0.524E+01 -.332E+01 -.730E-04 0.119E-03 0.633E-02 0.359E+02 -.212E+02 0.122E+03 -.407E+02 0.261E+02 -.124E+03 0.473E+01 -.484E+01 0.174E+01 0.112E-03 -.501E-03 0.635E-02 0.628E+02 0.312E+02 0.561E+02 -.694E+02 -.346E+02 -.594E+02 0.675E+01 0.340E+01 0.334E+01 0.110E-03 0.713E-04 0.630E-02 -.372E+02 -.193E+02 0.115E+03 0.436E+02 0.227E+02 -.114E+03 -.640E+01 -.334E+01 -.816E+00 -.596E-03 -.121E-03 0.578E-02 0.628E+02 0.312E+02 0.561E+02 -.694E+02 -.346E+02 -.594E+02 0.675E+01 0.340E+01 0.334E+01 0.135E-03 -.128E-04 0.630E-02 -.372E+02 -.193E+02 0.115E+03 0.436E+02 0.227E+02 -.114E+03 -.640E+01 -.334E+01 -.816E+00 -.752E-03 -.409E-03 0.590E-02 0.231E+02 -.575E+02 -.136E+02 -.252E+02 0.649E+02 0.164E+02 0.201E+01 -.744E+01 -.284E+01 0.757E-04 -.363E-04 0.626E-02 -.116E+02 0.300E+02 0.194E+03 0.125E+02 -.362E+02 -.199E+03 -.872E+00 0.610E+01 0.464E+01 0.392E-03 0.257E-02 0.409E-02 0.231E+02 -.575E+02 -.136E+02 -.252E+02 0.649E+02 0.164E+02 0.201E+01 -.744E+01 -.284E+01 0.883E-04 -.772E-04 0.629E-02 -.116E+02 0.300E+02 0.194E+03 0.125E+02 -.362E+02 -.199E+03 -.872E+00 0.610E+01 0.464E+01 0.256E-03 0.206E-02 0.409E-02 -.683E+02 -.739E+00 0.568E+02 0.762E+02 -.296E-01 -.583E+02 -.782E+01 0.778E+00 0.141E+01 0.346E-03 -.145E-03 0.672E-02 0.193E+00 -.353E+01 0.157E+03 -.312E+01 0.404E+01 -.161E+03 0.301E+01 -.522E+00 0.470E+01 0.211E-02 -.400E-03 0.719E-02 -.683E+02 -.739E+00 0.568E+02 0.762E+02 -.296E-01 -.583E+02 -.782E+01 0.778E+00 0.141E+01 0.394E-03 -.914E-04 0.686E-02 0.193E+00 -.353E+01 0.157E+03 -.312E+01 0.404E+01 -.161E+03 0.301E+01 -.522E+00 0.470E+01 0.189E-02 -.364E-03 0.690E-02 0.292E+02 0.373E+02 0.852E+02 -.318E+02 -.422E+02 -.894E+02 0.249E+01 0.479E+01 0.417E+01 -.118E-03 -.172E-03 0.711E-02 -.595E+02 -.396E+02 0.107E+03 0.662E+02 0.439E+02 -.108E+03 -.669E+01 -.432E+01 0.126E+01 0.243E-03 0.714E-04 0.601E-02 0.292E+02 0.373E+02 0.852E+02 -.318E+02 -.422E+02 -.894E+02 0.249E+01 0.479E+01 0.417E+01 -.140E-03 -.175E-03 0.730E-02 -.595E+02 -.396E+02 0.107E+03 0.662E+02 0.439E+02 -.108E+03 -.669E+01 -.432E+01 0.126E+01 0.225E-03 0.238E-04 0.591E-02 0.332E+01 -.163E+02 -.458E+02 -.443E+01 0.202E+02 0.404E+02 0.112E+01 -.392E+01 0.533E+01 0.467E-04 -.126E-03 0.658E-02 0.197E+02 0.768E+02 -.177E+03 -.214E+02 -.847E+02 0.177E+03 0.169E+01 0.797E+01 -.140E+00 0.409E-03 0.237E-03 0.384E-02 0.332E+01 -.163E+02 -.458E+02 -.443E+01 0.202E+02 0.404E+02 0.112E+01 -.392E+01 0.533E+01 0.472E-04 -.120E-03 0.658E-02 0.197E+02 0.768E+02 -.177E+03 -.214E+02 -.847E+02 0.177E+03 0.169E+01 0.797E+01 -.140E+00 0.409E-03 0.237E-03 0.384E-02 -.498E+02 0.186E+02 -.101E+03 0.560E+02 -.228E+02 0.989E+02 -.605E+01 0.426E+01 0.152E+01 0.256E-04 0.136E-03 0.609E-02 -.427E+02 0.283E+00 -.129E+03 0.480E+02 0.396E+00 0.124E+03 -.531E+01 -.647E+00 0.439E+01 -.686E-04 -.219E-03 0.534E-02 -.498E+02 0.186E+02 -.101E+03 0.560E+02 -.228E+02 0.989E+02 -.605E+01 0.426E+01 0.152E+01 0.266E-04 0.142E-03 0.609E-02 -.427E+02 0.283E+00 -.129E+03 0.480E+02 0.396E+00 0.124E+03 -.531E+01 -.647E+00 0.439E+01 -.681E-04 -.217E-03 0.534E-02 0.440E+02 0.208E+02 -.109E+03 -.499E+02 -.250E+02 0.108E+03 0.583E+01 0.427E+01 0.144E+01 -.219E-03 -.632E-04 0.630E-02 0.694E+02 -.208E+02 -.221E+03 -.767E+02 0.228E+02 0.225E+03 0.718E+01 -.195E+01 -.404E+01 0.380E-03 -.483E-04 0.231E-02 0.440E+02 0.208E+02 -.109E+03 -.499E+02 -.250E+02 0.108E+03 0.583E+01 0.427E+01 0.144E+01 -.219E-03 -.695E-04 0.630E-02 0.694E+02 -.208E+02 -.221E+03 -.767E+02 0.228E+02 0.225E+03 0.718E+01 -.195E+01 -.404E+01 0.381E-03 -.491E-04 0.231E-02 -.226E+01 -.236E+02 -.499E+02 0.324E+01 0.280E+02 0.444E+02 -.107E+01 -.446E+01 0.553E+01 -.388E-04 0.210E-03 0.632E-02 0.568E+01 0.477E+02 -.128E+03 -.738E+01 -.537E+02 0.123E+03 0.168E+01 0.589E+01 0.415E+01 -.256E-03 0.175E-04 0.481E-02 -.226E+01 -.236E+02 -.499E+02 0.324E+01 0.280E+02 0.444E+02 -.107E+01 -.446E+01 0.553E+01 -.375E-04 0.205E-03 0.633E-02 0.568E+01 0.477E+02 -.128E+03 -.738E+01 -.537E+02 0.123E+03 0.168E+01 0.589E+01 0.415E+01 -.256E-03 0.180E-04 0.481E-02 0.700E+02 -.720E+01 -.230E+03 -.766E+02 0.767E+01 0.235E+03 0.671E+01 -.453E+00 -.479E+01 0.140E-02 -.253E-03 -.557E-03 0.377E+02 0.148E+00 0.396E+00 -.440E+02 -.427E+00 -.553E+01 0.626E+01 0.281E+00 0.512E+01 0.111E-03 0.403E-04 0.653E-02 0.700E+02 -.720E+01 -.230E+03 -.766E+02 0.767E+01 0.235E+03 0.671E+01 -.453E+00 -.479E+01 0.140E-02 -.254E-03 -.557E-03 0.377E+02 0.148E+00 0.396E+00 -.440E+02 -.427E+00 -.553E+01 0.626E+01 0.281E+00 0.512E+01 0.115E-03 0.304E-04 0.651E-02 -.620E+02 0.293E+02 -.230E+03 0.682E+02 -.328E+02 0.234E+03 -.620E+01 0.345E+01 -.431E+01 -.147E-02 0.662E-03 -.444E-03 -.304E+02 0.141E+02 -.175E+02 0.364E+02 -.160E+02 0.140E+02 -.609E+01 0.189E+01 0.361E+01 -.842E-04 -.184E-04 0.638E-02 -.620E+02 0.293E+02 -.230E+03 0.682E+02 -.328E+02 0.234E+03 -.620E+01 0.345E+01 -.431E+01 -.147E-02 0.662E-03 -.444E-03 -.304E+02 0.141E+02 -.175E+02 0.364E+02 -.160E+02 0.140E+02 -.609E+01 0.189E+01 0.361E+01 -.847E-04 -.112E-04 0.640E-02 ----------------------------------------------------------------------------------------------- 0.144E+02 0.836E+02 0.801E+02 -.249E-12 -.364E-12 -.158E-11 -.144E+02 -.836E+02 -.818E+02 -.101E-01 0.154E-01 0.172E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07955 -0.09493 15.09302 0.000009 0.015565 0.044234 3.52568 4.85537 15.09302 0.000009 0.015565 0.044234 6.80726 9.11642 21.18369 0.005223 -0.019942 0.024931 3.20203 4.16612 21.18369 0.005223 -0.019942 0.024931 3.15584 8.08806 18.84482 -0.079928 0.183561 -0.062303 3.86628 1.68108 12.54380 -0.108164 -0.209461 -0.049961 6.76107 3.13777 18.84482 -0.079928 0.183561 -0.062303 0.26105 6.63137 12.54380 -0.108164 -0.209461 -0.049961 0.78519 2.31274 18.70657 0.054034 -0.034165 -0.086768 6.43042 7.66683 12.37316 -0.011253 0.074334 0.032546 4.39042 7.26304 18.70657 0.054034 -0.034165 -0.086768 2.82519 2.71653 12.37316 -0.011253 0.074334 0.032546 3.13199 8.62466 20.29055 0.017541 0.093306 0.127862 3.82799 0.63580 11.54542 0.056108 0.105342 0.060411 6.73723 3.67436 20.29055 0.017541 0.093306 0.127862 0.22275 5.58610 11.54542 0.056108 0.105342 0.060411 3.14629 9.22824 17.94705 -0.040198 -0.225985 -0.016152 3.63451 1.02851 13.95507 0.030171 0.061218 0.059799 6.75152 4.27794 17.94705 -0.040198 -0.225985 -0.016152 0.02928 5.97880 13.95507 0.030171 0.061218 0.059799 1.97600 7.17920 18.70324 0.016239 0.001123 0.052878 5.21752 2.34592 12.64347 0.066819 0.038843 0.060208 5.58124 2.22891 18.70324 0.016239 0.001123 0.052878 1.61228 7.29622 12.64347 0.066819 0.038843 0.060208 1.39761 0.78479 16.35699 -0.160757 0.033352 -0.065646 5.37346 8.94844 14.34297 0.106144 -0.019143 -0.076110 5.00284 5.73508 16.35699 -0.160757 0.033352 -0.065646 1.76823 3.99814 14.34297 0.106144 -0.019143 -0.076110 2.25029 4.91368 16.91716 -0.094601 -0.019490 -0.052919 4.85704 4.83165 13.62483 -0.087665 -0.019349 0.062635 5.85553 -0.03661 16.91716 -0.094601 -0.019490 -0.052919 1.25181 9.78194 13.62483 -0.087665 -0.019349 0.062635 0.56005 7.85987 15.75937 -0.070620 0.036450 0.048044 6.64442 1.95475 14.72561 -0.083252 -0.022710 -0.107265 4.16528 2.90958 15.75937 -0.070620 0.036450 0.048044 3.03919 6.90505 14.72561 -0.083252 -0.022710 -0.107265 1.13908 0.57276 20.60298 -0.117677 0.010119 0.041301 1.22659 8.03699 21.98980 -0.049060 -0.183593 -0.067337 4.74432 5.52306 20.60298 -0.117677 0.010119 0.041301 4.83182 3.08670 21.98980 -0.049060 -0.183593 -0.067337 1.60733 5.36274 20.67307 0.110272 0.054766 -0.032931 1.95256 2.69123 22.10958 0.213999 0.071057 -0.055449 5.21256 0.41245 20.67307 0.110272 0.054766 -0.032931 5.55779 7.64152 22.10958 0.213999 0.071057 -0.055449 3.21709 5.24479 23.10697 0.022756 -0.081073 -0.037380 3.23789 3.08012 19.48919 0.159480 0.029704 -0.029399 6.82232 0.29450 23.10697 0.022756 -0.081073 -0.037380 6.84313 8.03041 19.48919 0.159480 0.029704 -0.029399 1.12031 1.38739 17.07413 0.009366 -0.013221 -0.043401 5.68717 8.45439 13.49636 0.002635 -0.012642 0.076234 4.72554 6.33768 17.07413 0.009366 -0.013221 -0.043401 2.08194 3.50410 13.49636 0.002635 -0.012642 0.076234 2.03840 0.17542 16.76961 0.095014 -0.061007 0.047609 4.69776 9.65168 14.07933 -0.017551 0.046622 -0.058746 5.64364 5.12572 16.76961 0.095014 -0.061007 0.047609 1.09253 4.70139 14.07933 -0.017551 0.046622 -0.058746 1.43573 4.53299 16.52843 0.091444 0.043469 0.058497 5.74635 5.27723 13.73335 0.022750 0.008553 -0.010334 5.04096 9.48328 16.52843 0.091444 0.043469 0.058497 2.14111 0.32694 13.73335 0.022750 0.008553 -0.010334 1.98967 5.79801 17.24791 -0.011731 -0.040522 -0.066333 4.98474 4.04120 13.03903 0.019167 -0.033862 -0.013000 5.59491 0.84771 17.24791 -0.011731 -0.040522 -0.066333 1.37950 8.99150 13.03903 0.019167 -0.033862 -0.013000 1.52354 7.76272 15.57981 0.141362 0.033095 -0.048764 6.08355 2.06550 13.84595 0.072812 -0.033169 0.062837 5.12877 2.81242 15.57981 0.141362 0.033095 -0.048764 2.47831 7.01580 13.84595 0.072812 -0.033169 0.062837 0.20881 7.14780 15.12408 -0.117569 -0.069784 -0.034375 0.24748 2.48338 14.56174 0.008408 -0.005062 0.032381 3.81405 2.19751 15.12408 -0.117569 -0.069784 -0.034375 3.85272 7.43368 14.56174 0.008408 -0.005062 0.032381 0.97718 1.16360 19.79068 0.003641 0.019909 -0.028418 1.02853 7.07634 21.99775 0.053828 0.102197 -0.085121 4.58242 6.11390 19.79068 0.003641 0.019909 -0.028418 4.63377 2.12605 21.99775 0.053828 0.102197 -0.085121 1.93424 0.01205 20.39132 0.093649 -0.003160 -0.113771 1.99599 8.11892 21.33585 -0.003992 0.023869 0.184110 5.53947 4.96234 20.39132 0.093649 -0.003160 -0.113771 5.60122 3.16862 21.33585 -0.003992 0.023869 0.184110 0.81807 4.78668 20.45848 -0.073247 0.002891 -0.002772 1.12562 2.90995 22.56493 -0.156998 0.104657 0.096124 4.42331 -0.16362 20.45848 -0.073247 0.002891 -0.002772 4.73085 7.86025 22.56493 -0.156998 0.104657 0.096124 1.74993 5.98130 19.89086 -0.076951 -0.088808 0.074259 1.70654 1.89854 21.55128 -0.005588 -0.091895 -0.095066 5.35517 1.03100 19.89086 -0.076951 -0.088808 0.074259 5.31178 6.84883 21.55128 -0.005588 -0.091895 -0.095066 2.43381 5.28120 23.68918 0.067996 0.008456 -0.050057 2.48228 3.04474 18.86060 -0.034334 0.021849 0.020173 6.03904 0.33090 23.68918 0.067996 0.008456 -0.050057 6.08751 7.99503 18.86060 -0.034334 0.021849 0.020173 0.32224 -0.11575 23.63743 0.010060 -0.026153 0.024277 0.46447 7.77341 18.99403 -0.149790 0.089889 0.098425 3.92748 4.83455 23.63743 0.010060 -0.026153 0.024277 4.06971 2.82311 18.99403 -0.149790 0.089889 0.098425 ----------------------------------------------------------------------------------- total drift: -0.000364 -0.000559 0.004604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3035357233 eV energy without entropy= -504.2833485653 energy(sigma->0) = -504.29344214 d Force = 0.5616072E-02[-0.124E-03, 0.114E-01] d Energy = 0.5685206E-02-0.691E-04 d Force = 0.1819975E+01[ 0.192E+01, 0.172E+01] d Ewald = 0.1820091E+01-0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7897342E-02 (-0.5196497E+00) number of electron 319.9999985 magnetization augmentation part 24.2573000 magnetization free energy = -0.499159344511E+03 energy without entropy= -0.499139226449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9448635E-02 (-0.1051351E-01) number of electron 319.9999985 magnetization augmentation part 24.2511395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 1.0398 free energy = -0.499168793146E+03 energy without entropy= -0.499147732785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1964290E-02 (-0.3197771E-03) number of electron 319.9999985 magnetization augmentation part 24.2848339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.1414 0.3076 free energy = -0.499170757436E+03 energy without entropy= -0.499156712530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2272549E-02 (-0.2047868E-03) number of electron 319.9999985 magnetization augmentation part 24.2467098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 1.8409 1.0105 0.1952 free energy = -0.499168484887E+03 energy without entropy= -0.499147122297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4408197E-03 (-0.8645426E-04) number of electron 319.9999985 magnetization augmentation part 24.2561797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 2.2343 1.0191 1.0191 0.1964 free energy = -0.499168044068E+03 energy without entropy= -0.499147569717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9784665E-04 (-0.1069134E-03) number of electron 319.9999985 magnetization augmentation part 24.2573214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 2.2900 1.0483 1.0483 0.1953 0.1883 free energy = -0.499168141914E+03 energy without entropy= -0.499147924536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7288645E-04 (-0.1179655E-03) number of electron 319.9999985 magnetization augmentation part 24.2577328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 2.3497 1.1820 1.1820 0.7667 0.1965 0.1424 free energy = -0.499168069028E+03 energy without entropy= -0.499147858243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6005874E-05 (-0.6153859E-05) number of electron 319.9999985 magnetization augmentation part 24.2577328 magnetization free energy = -0.499168063022E+03 energy without entropy= -0.499147839282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6151 2 -41.6151 3 -44.6603 4 -44.6603 5 -99.9047 6 -96.0551 7 -99.9047 8 -96.0548 9 -79.6481 10 -75.7572 11 -79.6481 12 -75.7570 13 -79.8633 14 -75.3962 15 -79.8633 16 -75.3964 17 -79.2376 18 -76.1935 19 -79.2376 20 -76.1933 21 -79.6468 22 -76.0009 23 -79.6468 24 -76.0010 25 -78.3819 26 -77.1038 27 -78.3819 28 -77.1038 29 -78.7208 30 -76.5666 31 -78.7208 32 -76.5666 33 -77.4434 34 -77.4715 35 -77.4434 36 -77.4715 37 -80.6574 38 -80.7147 39 -80.6574 40 -80.7147 41 -80.4996 42 -80.8907 43 -80.4996 44 -80.8907 45 -81.6776 46 -79.8527 47 -81.6776 48 -79.8527 49 -42.3026 50 -39.7177 51 -42.3026 52 -39.7177 53 -42.1449 54 -40.1392 55 -42.1449 56 -40.1393 57 -42.4437 58 -39.7641 59 -42.4437 60 -39.7641 61 -42.4809 62 -39.8691 63 -42.4809 64 -39.8691 65 -41.1685 66 -39.7626 67 -41.1686 68 -39.7625 69 -40.2939 70 -41.1725 71 -40.2939 72 -41.1724 73 -43.4165 74 -44.5113 75 -43.4165 76 -44.5113 77 -43.9841 78 -43.6959 79 -43.9841 80 -43.6959 81 -43.6538 82 -44.9458 83 -43.6538 84 -44.9458 85 -43.5906 86 -43.9386 87 -43.5906 88 -43.9386 89 -45.4971 90 -43.2712 91 -45.4971 92 -43.2712 93 -45.3735 94 -43.0026 95 -45.3735 96 -43.0026 E-fermi : -1.8841 XC(G=0): -4.3570 alpha+bet : -3.1374 Fermi energy: -1.8841474898 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3295 2.00000 2 -28.3138 2.00000 3 -26.3396 2.00000 4 -26.3307 2.00000 5 -25.6834 2.00000 6 -25.6482 2.00000 7 -25.4534 2.00000 8 -25.3832 2.00000 9 -25.2124 2.00000 10 -25.1211 2.00000 11 -25.0208 2.00000 12 -25.0143 2.00000 13 -24.5147 2.00000 14 -24.5138 2.00000 15 -24.4731 2.00000 16 -24.4542 2.00000 17 -24.1676 2.00000 18 -24.1623 2.00000 19 -24.1450 2.00000 20 -24.1350 2.00000 21 -23.9812 2.00000 22 -23.9189 2.00000 23 -23.4401 2.00000 24 -23.4221 2.00000 25 -23.1355 2.00000 26 -23.1212 2.00000 27 -22.2110 2.00000 28 -22.1974 2.00000 29 -21.8855 2.00000 30 -21.8810 2.00000 31 -21.6313 2.00000 32 -21.5477 2.00000 33 -21.2541 2.00000 34 -21.1662 2.00000 35 -20.3723 2.00000 36 -20.3465 2.00000 37 -20.3250 2.00000 38 -20.2847 2.00000 39 -20.1668 2.00000 40 -20.0828 2.00000 41 -14.6610 2.00000 42 -14.2826 2.00000 43 -14.1682 2.00000 44 -14.1496 2.00000 45 -13.7223 2.00000 46 -13.4796 2.00000 47 -13.3340 2.00000 48 -13.2705 2.00000 49 -13.2228 2.00000 50 -12.8996 2.00000 51 -12.8858 2.00000 52 -12.6844 2.00000 53 -12.6412 2.00000 54 -12.5123 2.00000 55 -11.8061 2.00000 56 -11.6870 2.00000 57 -11.6194 2.00000 58 -11.4773 2.00000 59 -11.4146 2.00000 60 -11.4098 2.00000 61 -11.2513 2.00000 62 -11.2239 2.00000 63 -11.1423 2.00000 64 -11.0391 2.00000 65 -10.8454 2.00000 66 -10.8376 2.00000 67 -10.5971 2.00000 68 -10.5811 2.00000 69 -10.5013 2.00000 70 -10.4225 2.00000 71 -10.1606 2.00000 72 -10.1113 2.00000 73 -10.0158 2.00000 74 -9.9845 2.00000 75 -9.9420 2.00000 76 -9.9411 2.00000 77 -9.9165 2.00000 78 -9.7915 2.00000 79 -9.6198 2.00000 80 -9.6048 2.00000 81 -9.5970 2.00000 82 -9.4843 2.00000 83 -9.4834 2.00000 84 -9.4337 2.00000 85 -9.1762 2.00000 86 -8.6998 2.00000 87 -8.6864 2.00000 88 -8.5295 2.00000 89 -8.5034 2.00000 90 -8.4252 2.00000 91 -8.3832 2.00000 92 -8.3119 2.00000 93 -8.2626 2.00000 94 -8.1959 2.00000 95 -8.1907 2.00000 96 -8.1616 2.00000 97 -8.1019 2.00000 98 -8.0418 2.00000 99 -7.9689 2.00000 100 -7.8695 2.00000 101 -7.8384 2.00000 102 -7.7769 2.00000 103 -7.7719 2.00000 104 -7.7174 2.00000 105 -7.7138 2.00000 106 -7.7023 2.00000 107 -7.6354 2.00000 108 -7.6143 2.00000 109 -7.6136 2.00000 110 -7.5707 2.00000 111 -7.5339 2.00000 112 -7.5123 2.00000 113 -7.4020 2.00000 114 -7.2623 2.00000 115 -7.1058 2.00000 116 -6.9520 2.00000 117 -6.8678 2.00000 118 -6.8334 2.00000 119 -6.7408 2.00000 120 -6.7248 2.00000 121 -6.6758 2.00000 122 -6.6682 2.00000 123 -6.5563 2.00000 124 -6.4348 2.00000 125 -6.3410 2.00000 126 -6.1492 2.00000 127 -6.0527 2.00000 128 -6.0463 2.00000 129 -5.9454 2.00000 130 -5.9265 2.00000 131 -5.8922 2.00000 132 -5.8315 2.00000 133 -5.5572 2.00000 134 -5.5179 2.00000 135 -5.2597 2.00000 136 -5.2474 2.00000 137 -4.9996 2.00000 138 -4.9510 2.00000 139 -4.8551 2.00000 140 -4.7167 2.00000 141 -4.6124 2.00000 142 -4.4430 2.00000 143 -4.4338 2.00000 144 -4.3769 2.00000 145 -4.2561 2.00000 146 -4.2144 2.00000 147 -3.9804 2.00000 148 -3.9449 2.00000 149 -3.8223 2.00000 150 -3.8115 2.00000 151 -3.7274 2.00000 152 -3.7182 2.00000 153 -3.4794 2.00000 154 -3.4239 2.00000 155 -2.5156 2.00000 156 -2.4283 2.00000 157 -2.2308 2.00000 158 -2.1564 2.00000 159 -1.9514 1.94277 160 -1.9224 1.72017 161 -1.9035 1.41514 162 -0.7998 0.00000 163 -0.0506 0.00000 164 0.0350 0.00000 165 0.7032 0.00000 166 0.9638 0.00000 167 1.2860 0.00000 168 1.5608 0.00000 169 1.6514 0.00000 170 1.6778 0.00000 171 1.9909 0.00000 172 1.9997 0.00000 173 2.2494 0.00000 174 2.3799 0.00000 175 2.4612 0.00000 176 2.6841 0.00000 177 2.7025 0.00000 178 2.7960 0.00000 179 2.9336 0.00000 180 3.0234 0.00000 181 3.0285 0.00000 182 3.0974 0.00000 183 3.1177 0.00000 184 3.2487 0.00000 185 3.3448 0.00000 186 3.3826 0.00000 187 3.6039 0.00000 188 3.6066 0.00000 189 3.6952 0.00000 190 3.7519 0.00000 191 3.7992 0.00000 192 3.8652 0.00000 193 3.9678 0.00000 194 3.9947 0.00000 195 4.1698 0.00000 196 4.2106 0.00000 197 4.2590 0.00000 198 4.3289 0.00000 199 4.4217 0.00000 200 4.4852 0.00000 201 4.5083 0.00000 202 4.7782 0.00000 203 4.8303 0.00000 204 4.8372 0.00000 205 4.8413 0.00000 206 4.8835 0.00000 207 5.1339 0.00000 208 5.1601 0.00000 209 5.2531 0.00000 210 5.2999 0.00000 211 5.3280 0.00000 212 5.3480 0.00000 213 5.3638 0.00000 214 5.5027 0.00000 215 5.5568 0.00000 216 5.5777 0.00000 217 5.6285 0.00000 218 5.6520 0.00000 219 5.7172 0.00000 220 5.7581 0.00000 221 5.7744 0.00000 222 5.7876 0.00000 223 5.8525 0.00000 224 5.8656 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3234 2.00000 2 -28.3156 2.00000 3 -26.3372 2.00000 4 -26.3328 2.00000 5 -25.6761 2.00000 6 -25.6590 2.00000 7 -25.4318 2.00000 8 -25.3979 2.00000 9 -25.1944 2.00000 10 -25.1446 2.00000 11 -25.0331 2.00000 12 -25.0285 2.00000 13 -24.5629 2.00000 14 -24.5542 2.00000 15 -24.4677 2.00000 16 -24.4583 2.00000 17 -24.2272 2.00000 18 -24.2188 2.00000 19 -24.0494 2.00000 20 -24.0283 2.00000 21 -23.9478 2.00000 22 -23.9027 2.00000 23 -23.4393 2.00000 24 -23.4303 2.00000 25 -23.1301 2.00000 26 -23.1227 2.00000 27 -22.2047 2.00000 28 -22.1973 2.00000 29 -21.9092 2.00000 30 -21.9051 2.00000 31 -21.5914 2.00000 32 -21.5482 2.00000 33 -21.2291 2.00000 34 -21.1883 2.00000 35 -20.3586 2.00000 36 -20.3461 2.00000 37 -20.3287 2.00000 38 -20.3086 2.00000 39 -20.1400 2.00000 40 -20.0980 2.00000 41 -14.6515 2.00000 42 -14.4910 2.00000 43 -14.1640 2.00000 44 -14.1549 2.00000 45 -13.6850 2.00000 46 -13.5655 2.00000 47 -13.3266 2.00000 48 -13.2713 2.00000 49 -13.1248 2.00000 50 -13.0210 2.00000 51 -12.8974 2.00000 52 -12.8471 2.00000 53 -12.5071 2.00000 54 -12.4526 2.00000 55 -11.7824 2.00000 56 -11.7810 2.00000 57 -11.4625 2.00000 58 -11.4450 2.00000 59 -11.3568 2.00000 60 -11.3193 2.00000 61 -11.1833 2.00000 62 -11.1623 2.00000 63 -11.0301 2.00000 64 -11.0181 2.00000 65 -10.8201 2.00000 66 -10.7506 2.00000 67 -10.6977 2.00000 68 -10.6383 2.00000 69 -10.5408 2.00000 70 -10.4883 2.00000 71 -10.1713 2.00000 72 -10.0932 2.00000 73 -9.9708 2.00000 74 -9.9668 2.00000 75 -9.9289 2.00000 76 -9.8828 2.00000 77 -9.8285 2.00000 78 -9.7919 2.00000 79 -9.7249 2.00000 80 -9.6460 2.00000 81 -9.5778 2.00000 82 -9.4944 2.00000 83 -9.4626 2.00000 84 -9.3946 2.00000 85 -9.1476 2.00000 86 -8.8655 2.00000 87 -8.6458 2.00000 88 -8.5394 2.00000 89 -8.5119 2.00000 90 -8.4124 2.00000 91 -8.4024 2.00000 92 -8.3538 2.00000 93 -8.2451 2.00000 94 -8.1988 2.00000 95 -8.1148 2.00000 96 -8.1128 2.00000 97 -8.0638 2.00000 98 -8.0134 2.00000 99 -7.9996 2.00000 100 -7.9732 2.00000 101 -7.9089 2.00000 102 -7.8947 2.00000 103 -7.8070 2.00000 104 -7.7890 2.00000 105 -7.7267 2.00000 106 -7.6665 2.00000 107 -7.6151 2.00000 108 -7.5910 2.00000 109 -7.5802 2.00000 110 -7.5296 2.00000 111 -7.4987 2.00000 112 -7.4873 2.00000 113 -7.4633 2.00000 114 -7.3646 2.00000 115 -7.0288 2.00000 116 -6.9832 2.00000 117 -6.8397 2.00000 118 -6.8328 2.00000 119 -6.7369 2.00000 120 -6.7113 2.00000 121 -6.7097 2.00000 122 -6.6801 2.00000 123 -6.4303 2.00000 124 -6.4057 2.00000 125 -6.2779 2.00000 126 -6.1995 2.00000 127 -6.1450 2.00000 128 -6.0873 2.00000 129 -5.9548 2.00000 130 -5.9431 2.00000 131 -5.9191 2.00000 132 -5.9128 2.00000 133 -5.5900 2.00000 134 -5.5511 2.00000 135 -5.2467 2.00000 136 -5.2306 2.00000 137 -5.0161 2.00000 138 -4.9880 2.00000 139 -4.8572 2.00000 140 -4.8053 2.00000 141 -4.5525 2.00000 142 -4.4801 2.00000 143 -4.3781 2.00000 144 -4.3443 2.00000 145 -4.2697 2.00000 146 -4.2683 2.00000 147 -3.9670 2.00000 148 -3.9607 2.00000 149 -3.8084 2.00000 150 -3.8050 2.00000 151 -3.7359 2.00000 152 -3.7345 2.00000 153 -3.4558 2.00000 154 -3.4264 2.00000 155 -2.4865 2.00000 156 -2.4440 2.00000 157 -2.2087 2.00000 158 -2.1726 2.00000 159 -1.9499 1.93720 160 -1.9353 1.85184 161 -1.5475 0.00000 162 -0.7909 0.00000 163 -0.1349 0.00000 164 0.2543 0.00000 165 0.4084 0.00000 166 0.6636 0.00000 167 1.1351 0.00000 168 1.3526 0.00000 169 1.4439 0.00000 170 1.9750 0.00000 171 2.0243 0.00000 172 2.2573 0.00000 173 2.3203 0.00000 174 2.5375 0.00000 175 2.6042 0.00000 176 2.6574 0.00000 177 2.7430 0.00000 178 2.8180 0.00000 179 3.0177 0.00000 180 3.0395 0.00000 181 3.0923 0.00000 182 3.2048 0.00000 183 3.2095 0.00000 184 3.2444 0.00000 185 3.3730 0.00000 186 3.4482 0.00000 187 3.4685 0.00000 188 3.6389 0.00000 189 3.6870 0.00000 190 3.7632 0.00000 191 3.8001 0.00000 192 3.8153 0.00000 193 4.0188 0.00000 194 4.0450 0.00000 195 4.1480 0.00000 196 4.3039 0.00000 197 4.3512 0.00000 198 4.3956 0.00000 199 4.4706 0.00000 200 4.5574 0.00000 201 4.5867 0.00000 202 4.6038 0.00000 203 4.7147 0.00000 204 4.7407 0.00000 205 4.8070 0.00000 206 4.9509 0.00000 207 5.0135 0.00000 208 5.0837 0.00000 209 5.1019 0.00000 210 5.2368 0.00000 211 5.3222 0.00000 212 5.3929 0.00000 213 5.4141 0.00000 214 5.4534 0.00000 215 5.4719 0.00000 216 5.5359 0.00000 217 5.6244 0.00000 218 5.6598 0.00000 219 5.6970 0.00000 220 5.7220 0.00000 221 5.8403 0.00000 222 5.8671 0.00000 223 5.9556 0.00000 224 5.9632 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3217 2.00000 2 -28.3217 2.00000 3 -26.3352 2.00000 4 -26.3352 2.00000 5 -25.6668 2.00000 6 -25.6668 2.00000 7 -25.4268 2.00000 8 -25.4268 2.00000 9 -25.1397 2.00000 10 -25.1397 2.00000 11 -25.0370 2.00000 12 -25.0370 2.00000 13 -24.5140 2.00000 14 -24.5140 2.00000 15 -24.4638 2.00000 16 -24.4637 2.00000 17 -24.1664 2.00000 18 -24.1664 2.00000 19 -24.1398 2.00000 20 -24.1398 2.00000 21 -23.9464 2.00000 22 -23.9464 2.00000 23 -23.4315 2.00000 24 -23.4315 2.00000 25 -23.1288 2.00000 26 -23.1288 2.00000 27 -22.2047 2.00000 28 -22.2046 2.00000 29 -21.8837 2.00000 30 -21.8836 2.00000 31 -21.5881 2.00000 32 -21.5881 2.00000 33 -21.2137 2.00000 34 -21.2137 2.00000 35 -20.3562 2.00000 36 -20.3562 2.00000 37 -20.3044 2.00000 38 -20.3044 2.00000 39 -20.1255 2.00000 40 -20.1254 2.00000 41 -14.5176 2.00000 42 -14.5176 2.00000 43 -14.1596 2.00000 44 -14.1596 2.00000 45 -13.5032 2.00000 46 -13.5032 2.00000 47 -13.3091 2.00000 48 -13.3091 2.00000 49 -13.0987 2.00000 50 -13.0987 2.00000 51 -12.8327 2.00000 52 -12.8327 2.00000 53 -12.5769 2.00000 54 -12.5769 2.00000 55 -11.6564 2.00000 56 -11.6564 2.00000 57 -11.5677 2.00000 58 -11.5677 2.00000 59 -11.4501 2.00000 60 -11.4501 2.00000 61 -11.2425 2.00000 62 -11.2425 2.00000 63 -11.0390 2.00000 64 -11.0390 2.00000 65 -10.7685 2.00000 66 -10.7685 2.00000 67 -10.6635 2.00000 68 -10.6635 2.00000 69 -10.5886 2.00000 70 -10.5886 2.00000 71 -10.1116 2.00000 72 -10.1116 2.00000 73 -10.0099 2.00000 74 -10.0098 2.00000 75 -9.9243 2.00000 76 -9.9243 2.00000 77 -9.6897 2.00000 78 -9.6897 2.00000 79 -9.6293 2.00000 80 -9.6293 2.00000 81 -9.6142 2.00000 82 -9.6142 2.00000 83 -9.4796 2.00000 84 -9.4796 2.00000 85 -9.0076 2.00000 86 -9.0076 2.00000 87 -8.5672 2.00000 88 -8.5672 2.00000 89 -8.4363 2.00000 90 -8.4363 2.00000 91 -8.3258 2.00000 92 -8.3258 2.00000 93 -8.2779 2.00000 94 -8.2779 2.00000 95 -8.1449 2.00000 96 -8.1449 2.00000 97 -8.0501 2.00000 98 -8.0500 2.00000 99 -7.9352 2.00000 100 -7.9352 2.00000 101 -7.8225 2.00000 102 -7.8225 2.00000 103 -7.7223 2.00000 104 -7.7223 2.00000 105 -7.6595 2.00000 106 -7.6595 2.00000 107 -7.6121 2.00000 108 -7.6121 2.00000 109 -7.5904 2.00000 110 -7.5903 2.00000 111 -7.5444 2.00000 112 -7.5443 2.00000 113 -7.3730 2.00000 114 -7.3730 2.00000 115 -7.0842 2.00000 116 -7.0841 2.00000 117 -6.8634 2.00000 118 -6.8634 2.00000 119 -6.7390 2.00000 120 -6.7390 2.00000 121 -6.6708 2.00000 122 -6.6707 2.00000 123 -6.4626 2.00000 124 -6.4626 2.00000 125 -6.1826 2.00000 126 -6.1826 2.00000 127 -6.0922 2.00000 128 -6.0922 2.00000 129 -5.9385 2.00000 130 -5.9385 2.00000 131 -5.8593 2.00000 132 -5.8593 2.00000 133 -5.5292 2.00000 134 -5.5292 2.00000 135 -5.2658 2.00000 136 -5.2658 2.00000 137 -4.9722 2.00000 138 -4.9722 2.00000 139 -4.7641 2.00000 140 -4.7641 2.00000 141 -4.5257 2.00000 142 -4.5257 2.00000 143 -4.4015 2.00000 144 -4.4015 2.00000 145 -4.2685 2.00000 146 -4.2685 2.00000 147 -3.9599 2.00000 148 -3.9599 2.00000 149 -3.7964 2.00000 150 -3.7964 2.00000 151 -3.7473 2.00000 152 -3.7472 2.00000 153 -3.4477 2.00000 154 -3.4477 2.00000 155 -2.4682 2.00000 156 -2.4681 2.00000 157 -2.1927 2.00000 158 -2.1927 2.00000 159 -1.9397 1.88403 160 -1.9397 1.88398 161 -1.5097 0.00000 162 -1.5097 0.00000 163 0.3603 0.00000 164 0.3603 0.00000 165 0.8661 0.00000 166 0.8661 0.00000 167 1.2642 0.00000 168 1.2642 0.00000 169 1.4826 0.00000 170 1.4826 0.00000 171 1.8539 0.00000 172 1.8539 0.00000 173 2.3729 0.00000 174 2.3729 0.00000 175 2.6106 0.00000 176 2.6106 0.00000 177 2.8011 0.00000 178 2.8011 0.00000 179 3.0015 0.00000 180 3.0015 0.00000 181 3.1142 0.00000 182 3.1142 0.00000 183 3.1844 0.00000 184 3.1844 0.00000 185 3.4256 0.00000 186 3.4256 0.00000 187 3.5775 0.00000 188 3.5775 0.00000 189 3.7163 0.00000 190 3.7163 0.00000 191 3.8658 0.00000 192 3.8659 0.00000 193 4.1124 0.00000 194 4.1125 0.00000 195 4.2756 0.00000 196 4.2756 0.00000 197 4.3444 0.00000 198 4.3444 0.00000 199 4.4483 0.00000 200 4.4483 0.00000 201 4.6341 0.00000 202 4.6344 0.00000 203 4.7730 0.00000 204 4.7731 0.00000 205 4.8395 0.00000 206 4.8395 0.00000 207 4.9953 0.00000 208 4.9953 0.00000 209 5.1428 0.00000 210 5.1429 0.00000 211 5.2257 0.00000 212 5.2258 0.00000 213 5.3785 0.00000 214 5.3786 0.00000 215 5.4948 0.00000 216 5.4949 0.00000 217 5.5944 0.00000 218 5.5945 0.00000 219 5.6741 0.00000 220 5.6743 0.00000 221 5.7967 0.00000 222 5.7967 0.00000 223 5.8929 0.00000 224 5.8930 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3204 2.00000 2 -28.3186 2.00000 3 -26.3359 2.00000 4 -26.3340 2.00000 5 -25.6825 2.00000 6 -25.6490 2.00000 7 -25.4366 2.00000 8 -25.4187 2.00000 9 -25.1501 2.00000 10 -25.1241 2.00000 11 -25.0782 2.00000 12 -25.0220 2.00000 13 -24.5692 2.00000 14 -24.5560 2.00000 15 -24.4632 2.00000 16 -24.4628 2.00000 17 -24.2234 2.00000 18 -24.2211 2.00000 19 -24.0587 2.00000 20 -24.0094 2.00000 21 -23.9559 2.00000 22 -23.9018 2.00000 23 -23.4365 2.00000 24 -23.4329 2.00000 25 -23.1329 2.00000 26 -23.1202 2.00000 27 -22.2029 2.00000 28 -22.1995 2.00000 29 -21.9150 2.00000 30 -21.9025 2.00000 31 -21.5834 2.00000 32 -21.5466 2.00000 33 -21.2432 2.00000 34 -21.1801 2.00000 35 -20.3565 2.00000 36 -20.3500 2.00000 37 -20.3304 2.00000 38 -20.3071 2.00000 39 -20.1365 2.00000 40 -20.0996 2.00000 41 -14.6356 2.00000 42 -14.5222 2.00000 43 -14.1661 2.00000 44 -14.1548 2.00000 45 -13.7026 2.00000 46 -13.3811 2.00000 47 -13.3392 2.00000 48 -13.3279 2.00000 49 -13.1623 2.00000 50 -13.0694 2.00000 51 -12.9064 2.00000 52 -12.8520 2.00000 53 -12.5238 2.00000 54 -12.4784 2.00000 55 -11.7258 2.00000 56 -11.6146 2.00000 57 -11.5409 2.00000 58 -11.5029 2.00000 59 -11.4235 2.00000 60 -11.3029 2.00000 61 -11.1934 2.00000 62 -11.1616 2.00000 63 -11.0054 2.00000 64 -10.9814 2.00000 65 -10.8235 2.00000 66 -10.7437 2.00000 67 -10.7008 2.00000 68 -10.6415 2.00000 69 -10.5836 2.00000 70 -10.5053 2.00000 71 -10.1217 2.00000 72 -10.0670 2.00000 73 -9.9959 2.00000 74 -9.9702 2.00000 75 -9.9230 2.00000 76 -9.8838 2.00000 77 -9.8316 2.00000 78 -9.7645 2.00000 79 -9.7272 2.00000 80 -9.6244 2.00000 81 -9.5668 2.00000 82 -9.5348 2.00000 83 -9.4577 2.00000 84 -9.3958 2.00000 85 -9.0741 2.00000 86 -9.0622 2.00000 87 -8.6440 2.00000 88 -8.5462 2.00000 89 -8.4514 2.00000 90 -8.4459 2.00000 91 -8.4278 2.00000 92 -8.3564 2.00000 93 -8.2461 2.00000 94 -8.1885 2.00000 95 -8.1539 2.00000 96 -8.0898 2.00000 97 -8.0434 2.00000 98 -8.0337 2.00000 99 -8.0024 2.00000 100 -7.9456 2.00000 101 -7.8701 2.00000 102 -7.8142 2.00000 103 -7.7535 2.00000 104 -7.7426 2.00000 105 -7.6818 2.00000 106 -7.6783 2.00000 107 -7.6261 2.00000 108 -7.6139 2.00000 109 -7.5831 2.00000 110 -7.5487 2.00000 111 -7.5005 2.00000 112 -7.4851 2.00000 113 -7.4111 2.00000 114 -7.4069 2.00000 115 -7.1323 2.00000 116 -7.0612 2.00000 117 -6.9118 2.00000 118 -6.8055 2.00000 119 -6.7367 2.00000 120 -6.7285 2.00000 121 -6.6785 2.00000 122 -6.6117 2.00000 123 -6.4732 2.00000 124 -6.3258 2.00000 125 -6.2461 2.00000 126 -6.2095 2.00000 127 -6.1808 2.00000 128 -6.1285 2.00000 129 -5.9543 2.00000 130 -5.9409 2.00000 131 -5.9175 2.00000 132 -5.9129 2.00000 133 -5.6205 2.00000 134 -5.4981 2.00000 135 -5.2441 2.00000 136 -5.2232 2.00000 137 -5.0151 2.00000 138 -4.9825 2.00000 139 -4.8677 2.00000 140 -4.7915 2.00000 141 -4.5268 2.00000 142 -4.5109 2.00000 143 -4.4013 2.00000 144 -4.3431 2.00000 145 -4.2755 2.00000 146 -4.2481 2.00000 147 -3.9700 2.00000 148 -3.9520 2.00000 149 -3.8304 2.00000 150 -3.7881 2.00000 151 -3.7642 2.00000 152 -3.7217 2.00000 153 -3.4405 2.00000 154 -3.4333 2.00000 155 -2.4992 2.00000 156 -2.4410 2.00000 157 -2.2075 2.00000 158 -2.1656 2.00000 159 -1.9445 1.91202 160 -1.9385 1.87589 161 -1.2120 0.00000 162 -1.2081 0.00000 163 -0.1920 0.00000 164 -0.0291 0.00000 165 0.7373 0.00000 166 0.8561 0.00000 167 1.2110 0.00000 168 1.6007 0.00000 169 1.6820 0.00000 170 1.7104 0.00000 171 1.9151 0.00000 172 1.9580 0.00000 173 2.4515 0.00000 174 2.4984 0.00000 175 2.5664 0.00000 176 2.6806 0.00000 177 2.7194 0.00000 178 2.8124 0.00000 179 2.9243 0.00000 180 2.9972 0.00000 181 3.1582 0.00000 182 3.2113 0.00000 183 3.2565 0.00000 184 3.2645 0.00000 185 3.3180 0.00000 186 3.3478 0.00000 187 3.5083 0.00000 188 3.5632 0.00000 189 3.6162 0.00000 190 3.7382 0.00000 191 3.8439 0.00000 192 3.8507 0.00000 193 3.9523 0.00000 194 4.0344 0.00000 195 4.2010 0.00000 196 4.2149 0.00000 197 4.3170 0.00000 198 4.3466 0.00000 199 4.4406 0.00000 200 4.5182 0.00000 201 4.6823 0.00000 202 4.6986 0.00000 203 4.8093 0.00000 204 4.8303 0.00000 205 4.8970 0.00000 206 4.9789 0.00000 207 5.0556 0.00000 208 5.0662 0.00000 209 5.1576 0.00000 210 5.1599 0.00000 211 5.2821 0.00000 212 5.3292 0.00000 213 5.4316 0.00000 214 5.4844 0.00000 215 5.5132 0.00000 216 5.5686 0.00000 217 5.5687 0.00000 218 5.5965 0.00000 219 5.6672 0.00000 220 5.7293 0.00000 221 5.7612 0.00000 222 5.8294 0.00000 223 5.8511 0.00000 224 5.9574 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.006 -0.004 9.683 30.963 0.001 0.010 -0.008 0.002 0.022 -0.016 0.000 0.001 6.909 0.001 -0.000 10.343 0.001 -0.001 0.002 0.010 0.001 6.910 0.001 0.001 10.345 0.002 -0.002 -0.008 -0.000 0.001 6.909 -0.001 0.002 10.343 0.001 0.002 10.343 0.001 -0.001 14.563 0.002 -0.001 0.006 0.022 0.001 10.345 0.002 0.002 14.565 0.003 -0.004 -0.016 -0.001 0.002 10.343 -0.001 0.003 14.561 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.001 0.000 0.001 0.002 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.008 0.000 -0.007 0.010 -0.000 -0.001 -0.000 0.001 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 -0.004 -0.040 0.025 0.000 0.005 -0.004 0.006 0.004 -0.009 -0.017 0.014 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.004 -0.000 0.095 0.001 0.003 -0.010 -0.000 -0.000 -0.000 0.002 0.002 -0.001 -0.008 -0.040 0.001 0.001 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.019 -0.011 0.025 -0.001 0.003 -0.010 0.110 -0.000 0.001 -0.012 -0.009 -0.000 0.011 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.006 -0.000 -0.000 -0.002 -0.009 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.004 -0.000 0.002 0.002 -0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.017 0.001 -0.001 0.019 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289616 Edisp (eV): -5.15178 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78064.82143 78016.71458-84622.37704 -160.78470 597.27840 27.11080 Hartree 82814.08574 82993.88874-77079.92962 -51.45017 286.36567 39.38921 E(xc) -1468.88988 -1470.33628 -1471.76268 -0.64225 1.63424 -0.10771 Local ************************157377.89484 183.80183 -808.61480 -73.97112 n-local -843.60902 -838.29649 -853.07383 -1.36385 2.79639 0.84322 augment 205.06413 213.01674 217.29896 1.79799 -4.95457 0.58083 Kinetic 6038.91358 6140.29675 6220.24178 27.45119 -74.33857 7.39627 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68316 -6.75542 -5.75001 0.04243 0.10711 -0.05649 ------------------------------------------------------------------------------------- Total 0.87975 -5.17938 -4.71896 -1.14752 0.27387 1.18501 in kB 0.75940 -4.47085 -4.07341 -0.99054 0.23641 1.02291 external pressure = -2.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.440E+01 -.363E+01 0.149E+03 -.351E+01 0.349E+01 -.150E+03 -.895E+00 0.129E+00 0.136E+01 -.323E-03 0.104E-03 0.513E-02 0.440E+01 -.363E+01 0.149E+03 -.351E+01 0.349E+01 -.150E+03 -.895E+00 0.129E+00 0.136E+01 -.337E-03 0.194E-03 0.513E-02 0.528E+01 -.304E+01 -.277E+03 -.533E+01 0.254E+01 0.276E+03 0.351E-01 0.494E+00 0.130E+01 0.277E-03 0.138E-03 0.419E-02 0.528E+01 -.304E+01 -.277E+03 -.533E+01 0.254E+01 0.276E+03 0.351E-01 0.494E+00 0.130E+01 0.277E-03 0.142E-03 0.419E-02 0.808E+00 -.110E+02 -.277E+03 -.870E+00 0.133E+02 0.272E+03 0.105E-01 -.222E+01 0.454E+01 -.103E-02 -.270E-04 0.133E-01 0.155E+01 0.649E+01 0.988E+03 -.302E+01 -.855E+01 -.995E+03 0.138E+01 0.209E+01 0.607E+01 0.148E-02 -.266E-02 0.141E-01 0.808E+00 -.110E+02 -.277E+03 -.870E+00 0.133E+02 0.272E+03 0.105E-01 -.222E+01 0.454E+01 -.103E-02 -.397E-05 0.134E-01 0.155E+01 0.649E+01 0.988E+03 -.302E+01 -.855E+01 -.995E+03 0.138E+01 0.209E+01 0.607E+01 0.169E-02 -.275E-02 0.148E-01 -.185E+03 0.110E+03 -.204E+03 0.221E+03 -.131E+03 0.196E+03 -.356E+02 0.217E+02 0.777E+01 -.279E-03 0.202E-03 0.724E-02 0.207E+03 -.171E+03 0.109E+04 -.238E+03 0.201E+03 -.110E+04 0.312E+02 -.303E+02 0.133E+02 -.385E-02 0.566E-02 0.615E-02 -.185E+03 0.110E+03 -.204E+03 0.221E+03 -.131E+03 0.196E+03 -.356E+02 0.217E+02 0.777E+01 -.274E-03 0.196E-03 0.721E-02 0.207E+03 -.171E+03 0.109E+04 -.238E+03 0.201E+03 -.110E+04 0.312E+02 -.303E+02 0.133E+02 -.432E-02 0.584E-02 0.632E-02 -.239E+02 -.830E+02 -.840E+03 0.266E+02 0.938E+02 0.874E+03 -.268E+01 -.107E+02 -.339E+02 0.698E-02 0.390E-02 0.176E-01 0.368E+01 0.216E+03 0.127E+04 -.497E+01 -.254E+03 -.131E+04 0.134E+01 0.380E+02 0.378E+02 0.150E-02 -.560E-02 -.563E-03 -.239E+02 -.830E+02 -.840E+03 0.266E+02 0.938E+02 0.874E+03 -.268E+01 -.107E+02 -.339E+02 0.698E-02 0.392E-02 0.176E-01 0.368E+01 0.216E+03 0.127E+04 -.497E+01 -.254E+03 -.131E+04 0.134E+01 0.380E+02 0.378E+02 0.179E-02 -.477E-02 0.170E-03 -.562E+01 -.201E+03 0.561E+02 0.700E+01 0.241E+03 -.868E+02 -.143E+01 -.398E+02 0.306E+02 -.116E-02 0.292E-02 0.142E-01 0.516E+02 0.113E+03 0.503E+03 -.574E+02 -.127E+03 -.473E+03 0.582E+01 0.140E+02 -.299E+02 -.274E-02 -.285E-02 0.199E-01 -.562E+01 -.201E+03 0.561E+02 0.700E+01 0.241E+03 -.868E+02 -.143E+01 -.398E+02 0.306E+02 -.116E-02 0.299E-02 0.141E-01 0.516E+02 0.113E+03 0.503E+03 -.574E+02 -.127E+03 -.473E+03 0.582E+01 0.140E+02 -.299E+02 -.276E-02 -.289E-02 0.200E-01 0.175E+03 0.131E+03 -.205E+03 -.207E+03 -.157E+03 0.196E+03 0.321E+02 0.260E+02 0.873E+01 0.246E-03 0.207E-02 0.171E-01 -.251E+03 -.901E+02 0.102E+04 0.288E+03 0.108E+03 -.103E+04 -.365E+02 -.180E+02 0.615E+01 0.552E-02 -.669E-03 0.149E-01 0.175E+03 0.131E+03 -.205E+03 -.207E+03 -.157E+03 0.196E+03 0.321E+02 0.260E+02 0.873E+01 0.259E-03 0.207E-02 0.171E-01 -.251E+03 -.901E+02 0.102E+04 0.288E+03 0.108E+03 -.103E+04 -.365E+02 -.180E+02 0.615E+01 0.527E-02 -.102E-02 0.154E-01 -.241E+02 -.233E+02 0.239E+03 0.164E+02 0.266E+02 -.279E+03 0.761E+01 -.344E+01 0.397E+02 -.194E-02 0.552E-03 0.150E-01 0.248E+02 0.359E+02 0.565E+03 -.181E+02 -.462E+02 -.537E+03 -.668E+01 0.103E+02 -.275E+02 0.427E-02 -.850E-03 0.133E-01 -.241E+02 -.233E+02 0.239E+03 0.164E+02 0.266E+02 -.279E+03 0.761E+01 -.344E+01 0.397E+02 -.189E-02 0.666E-03 0.149E-01 0.248E+02 0.359E+02 0.565E+03 -.181E+02 -.462E+02 -.537E+03 -.668E+01 0.103E+02 -.275E+02 0.400E-02 -.485E-03 0.133E-01 -.300E+02 0.409E+02 0.713E+02 0.675E+02 -.601E+02 -.655E+02 -.376E+02 0.192E+02 -.599E+01 -.229E-02 0.294E-02 0.145E-01 0.563E+02 -.550E+02 0.789E+03 -.825E+02 0.681E+02 -.782E+03 0.261E+02 -.130E+02 -.685E+01 0.467E-03 0.445E-02 0.129E-01 -.300E+02 0.409E+02 0.713E+02 0.675E+02 -.601E+02 -.655E+02 -.376E+02 0.192E+02 -.599E+01 -.228E-02 0.286E-02 0.145E-01 0.563E+02 -.550E+02 0.789E+03 -.825E+02 0.681E+02 -.782E+03 0.261E+02 -.130E+02 -.685E+01 0.389E-03 0.420E-02 0.128E-01 0.412E+02 -.220E+02 0.207E+03 -.622E+02 0.399E+02 -.180E+03 0.210E+02 -.179E+02 -.264E+02 -.396E-02 -.149E-02 0.201E-01 -.469E+02 -.633E+01 0.494E+03 0.325E+02 -.927E+01 -.468E+03 0.144E+02 0.156E+02 -.253E+02 -.368E-02 -.109E-03 0.137E-01 0.412E+02 -.220E+02 0.207E+03 -.622E+02 0.399E+02 -.180E+03 0.210E+02 -.179E+02 -.264E+02 -.386E-02 -.136E-02 0.201E-01 -.469E+02 -.633E+01 0.494E+03 0.325E+02 -.927E+01 -.468E+03 0.144E+02 0.156E+02 -.253E+02 -.404E-02 -.530E-04 0.135E-01 0.759E+01 -.122E+01 -.749E+03 -.250E+02 0.405E+01 0.776E+03 0.174E+02 -.287E+01 -.270E+02 -.318E-02 0.493E-02 0.115E-01 -.351E+00 -.126E+01 -.107E+04 -.105E+02 0.294E+02 0.110E+04 0.108E+02 -.283E+02 -.228E+02 0.320E-03 -.795E-02 0.866E-02 0.759E+01 -.122E+01 -.749E+03 -.250E+02 0.405E+01 0.776E+03 0.174E+02 -.287E+01 -.270E+02 -.318E-02 0.494E-02 0.115E-01 -.351E+00 -.126E+01 -.107E+04 -.105E+02 0.294E+02 0.110E+04 0.108E+02 -.283E+02 -.228E+02 0.320E-03 -.794E-02 0.866E-02 0.589E+01 -.621E+01 -.786E+03 0.854E+01 0.933E+01 0.815E+03 -.144E+02 -.312E+01 -.289E+02 -.256E-02 0.653E-03 0.204E-01 -.318E+02 0.514E+01 -.105E+04 0.679E+02 0.665E+01 0.105E+04 -.360E+02 -.117E+02 -.398E+01 -.134E-02 0.136E-02 0.151E-01 0.589E+01 -.621E+01 -.786E+03 0.854E+01 0.933E+01 0.815E+03 -.144E+02 -.312E+01 -.289E+02 -.256E-02 0.643E-03 0.204E-01 -.318E+02 0.514E+01 -.105E+04 0.679E+02 0.665E+01 0.105E+04 -.360E+02 -.117E+02 -.398E+01 -.134E-02 0.135E-02 0.151E-01 0.575E+01 -.485E+02 -.108E+04 -.169E+01 0.661E+02 0.104E+04 -.405E+01 -.177E+02 0.384E+02 0.907E-02 -.612E-02 0.113E-01 0.983E+01 0.198E+01 -.452E+03 -.105E+02 0.197E+01 0.481E+03 0.741E+00 -.391E+01 -.293E+02 0.393E-03 0.226E-03 0.996E-02 0.575E+01 -.485E+02 -.108E+04 -.169E+01 0.661E+02 0.104E+04 -.405E+01 -.177E+02 0.384E+02 0.907E-02 -.613E-02 0.113E-01 0.983E+01 0.198E+01 -.452E+03 -.105E+02 0.197E+01 0.481E+03 0.741E+00 -.391E+01 -.293E+02 0.396E-03 0.210E-03 0.994E-02 0.125E+02 -.428E+02 -.299E+02 -.149E+02 0.480E+02 0.358E+02 0.242E+01 -.523E+01 -.590E+01 0.601E-05 0.654E-04 0.239E-02 0.247E+01 0.182E+02 0.174E+03 -.579E+00 -.213E+02 -.179E+03 -.188E+01 0.310E+01 0.519E+01 -.931E-03 0.817E-03 0.345E-02 0.125E+02 -.428E+02 -.299E+02 -.149E+02 0.480E+02 0.358E+02 0.242E+01 -.523E+01 -.590E+01 0.928E-05 0.732E-04 0.237E-02 0.247E+01 0.182E+02 0.174E+03 -.579E+00 -.213E+02 -.179E+03 -.188E+01 0.310E+01 0.519E+01 -.920E-03 0.813E-03 0.336E-02 -.460E+02 0.371E+02 -.214E+00 0.515E+02 -.423E+02 0.356E+01 -.545E+01 0.520E+01 -.333E+01 0.173E-03 -.943E-04 0.259E-02 0.363E+02 -.211E+02 0.122E+03 -.411E+02 0.259E+02 -.124E+03 0.477E+01 -.483E+01 0.172E+01 0.236E-03 -.291E-03 0.262E-02 -.460E+02 0.371E+02 -.214E+00 0.515E+02 -.423E+02 0.356E+01 -.545E+01 0.520E+01 -.333E+01 0.182E-03 -.725E-04 0.258E-02 0.363E+02 -.211E+02 0.122E+03 -.411E+02 0.259E+02 -.124E+03 0.477E+01 -.483E+01 0.172E+01 0.193E-03 -.198E-03 0.260E-02 0.627E+02 0.315E+02 0.566E+02 -.694E+02 -.349E+02 -.600E+02 0.674E+01 0.343E+01 0.339E+01 -.517E-04 0.157E-03 0.242E-02 -.368E+02 -.190E+02 0.114E+03 0.432E+02 0.223E+02 -.114E+03 -.635E+01 -.330E+01 -.843E+00 -.156E-03 0.296E-05 0.246E-02 0.627E+02 0.315E+02 0.566E+02 -.694E+02 -.349E+02 -.600E+02 0.674E+01 0.343E+01 0.339E+01 -.479E-04 0.129E-03 0.243E-02 -.368E+02 -.190E+02 0.114E+03 0.432E+02 0.223E+02 -.114E+03 -.635E+01 -.330E+01 -.843E+00 -.223E-03 -.608E-04 0.246E-02 0.235E+02 -.577E+02 -.134E+02 -.256E+02 0.652E+02 0.162E+02 0.205E+01 -.746E+01 -.283E+01 -.509E-04 -.120E-03 0.218E-02 -.114E+02 0.302E+02 0.194E+03 0.123E+02 -.363E+02 -.199E+03 -.857E+00 0.612E+01 0.464E+01 0.295E-03 0.107E-02 0.186E-02 0.235E+02 -.577E+02 -.134E+02 -.256E+02 0.652E+02 0.162E+02 0.205E+01 -.746E+01 -.283E+01 -.473E-04 -.131E-03 0.220E-02 -.114E+02 0.302E+02 0.194E+03 0.123E+02 -.363E+02 -.199E+03 -.857E+00 0.612E+01 0.464E+01 0.264E-03 0.103E-02 0.186E-02 -.678E+02 -.700E+00 0.572E+02 0.756E+02 -.619E-01 -.587E+02 -.774E+01 0.786E+00 0.144E+01 0.151E-03 -.232E-03 0.283E-02 0.236E+00 -.333E+01 0.157E+03 -.323E+01 0.384E+01 -.162E+03 0.304E+01 -.508E+00 0.475E+01 0.788E-03 -.257E-03 0.315E-02 -.678E+02 -.700E+00 0.572E+02 0.756E+02 -.619E-01 -.587E+02 -.774E+01 0.786E+00 0.144E+01 0.157E-03 -.205E-03 0.286E-02 0.236E+00 -.333E+01 0.157E+03 -.323E+01 0.384E+01 -.162E+03 0.304E+01 -.508E+00 0.475E+01 0.790E-03 -.275E-03 0.321E-02 0.294E+02 0.373E+02 0.851E+02 -.320E+02 -.421E+02 -.892E+02 0.251E+01 0.478E+01 0.417E+01 -.139E-03 -.974E-04 0.307E-02 -.596E+02 -.394E+02 0.107E+03 0.663E+02 0.437E+02 -.108E+03 -.668E+01 -.429E+01 0.127E+01 0.208E-03 0.223E-03 0.238E-02 0.294E+02 0.373E+02 0.851E+02 -.320E+02 -.421E+02 -.892E+02 0.251E+01 0.478E+01 0.417E+01 -.137E-03 -.698E-04 0.312E-02 -.596E+02 -.394E+02 0.107E+03 0.663E+02 0.437E+02 -.108E+03 -.668E+01 -.429E+01 0.127E+01 0.188E-03 0.207E-03 0.237E-02 0.326E+01 -.165E+02 -.461E+02 -.437E+01 0.205E+02 0.407E+02 0.111E+01 -.394E+01 0.533E+01 0.880E-04 -.357E-03 0.281E-02 0.194E+02 0.767E+02 -.176E+03 -.210E+02 -.847E+02 0.176E+03 0.165E+01 0.801E+01 -.514E-01 0.383E-03 0.740E-03 0.158E-02 0.326E+01 -.165E+02 -.461E+02 -.437E+01 0.205E+02 0.407E+02 0.111E+01 -.394E+01 0.533E+01 0.882E-04 -.355E-03 0.281E-02 0.194E+02 0.767E+02 -.176E+03 -.210E+02 -.847E+02 0.176E+03 0.165E+01 0.801E+01 -.514E-01 0.383E-03 0.741E-03 0.159E-02 -.499E+02 0.184E+02 -.100E+03 0.560E+02 -.225E+02 0.987E+02 -.604E+01 0.420E+01 0.152E+01 0.128E-03 0.135E-03 0.228E-02 -.430E+02 -.443E+00 -.129E+03 0.484E+02 0.118E+01 0.125E+03 -.533E+01 -.704E+00 0.435E+01 -.313E-03 -.429E-03 0.261E-02 -.499E+02 0.184E+02 -.100E+03 0.560E+02 -.225E+02 0.987E+02 -.604E+01 0.420E+01 0.152E+01 0.128E-03 0.138E-03 0.228E-02 -.430E+02 -.443E+00 -.129E+03 0.484E+02 0.118E+01 0.125E+03 -.533E+01 -.704E+00 0.435E+01 -.313E-03 -.428E-03 0.262E-02 0.434E+02 0.206E+02 -.110E+03 -.491E+02 -.248E+02 0.108E+03 0.575E+01 0.424E+01 0.140E+01 -.403E-03 0.689E-05 0.256E-02 0.694E+02 -.209E+02 -.220E+03 -.766E+02 0.230E+02 0.225E+03 0.713E+01 -.196E+01 -.397E+01 -.110E-03 -.419E-06 0.116E-02 0.434E+02 0.206E+02 -.110E+03 -.491E+02 -.248E+02 0.108E+03 0.575E+01 0.424E+01 0.140E+01 -.402E-03 0.478E-05 0.256E-02 0.694E+02 -.209E+02 -.220E+03 -.766E+02 0.230E+02 0.225E+03 0.713E+01 -.196E+01 -.397E+01 -.110E-03 -.106E-05 0.116E-02 -.205E+01 -.240E+02 -.497E+02 0.303E+01 0.284E+02 0.441E+02 -.105E+01 -.449E+01 0.559E+01 -.117E-03 0.390E-03 0.235E-02 0.581E+01 0.481E+02 -.128E+03 -.753E+01 -.541E+02 0.124E+03 0.169E+01 0.593E+01 0.415E+01 -.226E-03 -.388E-03 0.179E-02 -.205E+01 -.240E+02 -.497E+02 0.303E+01 0.284E+02 0.441E+02 -.105E+01 -.449E+01 0.559E+01 -.117E-03 0.387E-03 0.235E-02 0.581E+01 0.481E+02 -.128E+03 -.753E+01 -.541E+02 0.124E+03 0.169E+01 0.593E+01 0.415E+01 -.226E-03 -.388E-03 0.179E-02 0.701E+02 -.802E+01 -.230E+03 -.767E+02 0.857E+01 0.235E+03 0.673E+01 -.535E+00 -.476E+01 0.782E-03 -.190E-03 0.293E-03 0.374E+02 0.269E+00 0.411E+00 -.436E+02 -.556E+00 -.547E+01 0.622E+01 0.296E+00 0.510E+01 0.330E-03 -.300E-04 0.234E-02 0.701E+02 -.802E+01 -.230E+03 -.767E+02 0.857E+01 0.235E+03 0.673E+01 -.535E+00 -.476E+01 0.782E-03 -.190E-03 0.293E-03 0.374E+02 0.269E+00 0.411E+00 -.436E+02 -.556E+00 -.547E+01 0.622E+01 0.296E+00 0.510E+01 0.332E-03 -.336E-04 0.234E-02 -.619E+02 0.293E+02 -.230E+03 0.681E+02 -.328E+02 0.234E+03 -.618E+01 0.345E+01 -.436E+01 -.641E-03 0.497E-03 -.364E-03 -.308E+02 0.142E+02 -.175E+02 0.368E+02 -.160E+02 0.139E+02 -.614E+01 0.191E+01 0.363E+01 -.802E-04 -.692E-04 0.228E-02 -.619E+02 0.293E+02 -.230E+03 0.681E+02 -.328E+02 0.234E+03 -.618E+01 0.345E+01 -.436E+01 -.641E-03 0.497E-03 -.364E-03 -.308E+02 0.142E+02 -.175E+02 0.368E+02 -.160E+02 0.139E+02 -.614E+01 0.191E+01 0.363E+01 -.799E-04 -.666E-04 0.229E-02 ----------------------------------------------------------------------------------------------- 0.153E+02 0.823E+02 0.807E+02 -.104E-11 0.689E-12 -.788E-11 -.153E+02 -.823E+02 -.814E+02 0.416E-02 0.773E-02 0.707E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07927 -0.09208 15.09237 0.008630 -0.007279 0.037820 3.52596 4.85822 15.09237 0.008630 -0.007279 0.037820 6.81070 9.11696 21.18185 -0.009926 -0.027913 0.033508 3.20547 4.16666 21.18185 -0.009926 -0.027913 0.033508 3.15588 8.09160 18.84344 -0.038649 0.053619 -0.007155 3.86546 1.67680 12.54539 -0.094385 0.031780 -0.029931 6.76111 3.14131 18.84344 -0.038649 0.053619 -0.007155 0.26023 6.62710 12.54539 -0.094385 0.031780 -0.029931 0.78477 2.31350 18.69844 0.013438 0.016550 -0.051204 6.43088 7.66702 12.37188 0.038542 -0.006411 0.046593 4.39000 7.26380 18.69844 0.013438 0.016550 -0.051204 2.82564 2.71673 12.37188 0.038542 -0.006411 0.046593 3.13887 8.62791 20.29156 0.004207 0.080302 0.083695 3.82910 0.63459 11.54711 0.047381 0.016641 -0.003617 6.74410 3.67762 20.29156 0.004207 0.080302 0.083695 0.22386 5.58488 11.54711 0.047381 0.016641 -0.003617 3.14450 9.23100 17.94689 -0.048533 -0.171419 -0.045851 3.63246 1.02795 13.95583 0.013329 0.023079 0.097238 6.74974 4.28070 17.94689 -0.048533 -0.171419 -0.045851 0.02722 5.97824 13.95583 0.013329 0.023079 0.097238 1.97616 7.18141 18.70669 0.032990 0.039814 0.062153 5.21725 2.34393 12.64764 0.019396 0.008703 0.040972 5.58139 2.23111 18.70669 0.032990 0.039814 0.062153 1.61201 7.29422 12.64764 0.019396 0.008703 0.040972 1.39679 0.78413 16.35692 -0.088922 -0.040768 -0.055054 5.37661 8.94861 14.34072 0.076462 -0.015592 -0.060083 5.00202 5.73442 16.35692 -0.088922 -0.040768 -0.055054 1.77137 3.99832 14.34072 0.076462 -0.015592 -0.060083 2.24913 4.91519 16.91734 -0.046987 -0.028930 -0.052288 4.85783 4.83287 13.62423 -0.066851 0.011832 0.090366 5.85437 -0.03510 16.91734 -0.046987 -0.028930 -0.052288 1.25259 9.78316 13.62423 -0.066851 0.011832 0.090366 0.55847 7.85912 15.76187 0.008997 0.013037 0.011366 6.64230 1.95568 14.72551 -0.003531 -0.026386 -0.034939 4.16370 2.90883 15.76187 0.008997 0.013037 0.011366 3.03706 6.90597 14.72551 -0.003531 -0.026386 -0.034939 1.13747 0.57619 20.60029 -0.038281 -0.041716 0.033031 1.22555 8.03124 21.98545 -0.000026 -0.115996 -0.087368 4.74271 5.52648 20.60029 -0.038281 -0.041716 0.033031 4.83079 3.08094 21.98545 -0.000026 -0.115996 -0.087368 1.60640 5.36274 20.67841 0.052859 -0.009155 -0.000474 1.95355 2.69163 22.11380 0.131265 0.117708 0.005017 5.21163 0.41245 20.67841 0.052859 -0.009155 -0.000474 5.55879 7.64192 22.11380 0.131265 0.117708 0.005017 3.22266 5.23905 23.10950 0.021815 -0.066199 -0.056781 3.23693 3.08129 19.48629 0.049792 0.044810 -0.030680 6.82789 0.28876 23.10950 0.021815 -0.066199 -0.056781 6.84216 8.03158 19.48629 0.049792 0.044810 -0.030680 1.11862 1.38768 17.07195 -0.005593 0.013548 -0.016528 5.68616 8.45144 13.49400 0.024519 -0.007917 0.071582 4.72386 6.33798 17.07195 -0.005593 0.013548 -0.016528 2.08092 3.50115 13.49400 0.024519 -0.007917 0.071582 2.03684 0.17398 16.77410 0.036678 -0.009963 0.003713 4.69682 9.64843 14.07952 -0.004044 0.044895 -0.061558 5.64207 5.12428 16.77410 0.036678 -0.009963 0.003713 1.09159 4.69814 14.07952 -0.004044 0.044895 -0.061558 1.43904 4.53284 16.52374 0.043951 0.018638 0.039793 5.74872 5.27775 13.73715 -0.019500 -0.024080 -0.029000 5.04428 9.48313 16.52374 0.043951 0.018638 0.039793 2.14349 0.32746 13.73715 -0.019500 -0.024080 -0.029000 1.98457 5.79880 17.24443 -0.016985 -0.007387 -0.052515 4.98367 4.04187 13.03923 0.030378 -0.039835 -0.018174 5.58981 0.84850 17.24443 -0.016985 -0.007387 -0.052515 1.37844 8.99217 13.03923 0.030378 -0.039835 -0.018174 1.52295 7.75983 15.57655 0.056519 0.047386 -0.028725 6.08333 2.06272 13.84712 0.028375 -0.013938 -0.003230 5.12818 2.80953 15.57655 0.056519 0.047386 -0.028725 2.47809 7.01302 13.84712 0.028375 -0.013938 -0.003230 0.20417 7.14762 15.12717 -0.108665 -0.048492 -0.019947 0.24725 2.48212 14.56056 -0.019338 -0.015198 0.036041 3.80941 2.19732 15.12717 -0.108665 -0.048492 -0.019947 3.85248 7.43242 14.56056 -0.019338 -0.015198 0.036041 0.97664 1.16960 19.78985 -0.004891 0.023870 -0.042646 1.03369 7.07029 21.98277 0.034260 0.043924 -0.081449 4.58187 6.11990 19.78985 -0.004891 0.023870 -0.042646 4.63892 2.11999 21.98277 0.034260 0.043924 -0.081449 1.93666 0.01887 20.38688 0.030424 0.027327 -0.088692 1.99939 8.12157 21.33752 -0.019965 0.024244 0.184942 5.54189 4.96917 20.38688 0.030424 0.027327 -0.088692 5.60463 3.17127 21.33752 -0.019965 0.024244 0.184942 0.81608 4.78229 20.46686 -0.021352 0.039677 0.000364 1.12302 2.91429 22.56534 -0.064784 0.082291 0.047032 4.42132 -0.16800 20.46686 -0.021352 0.039677 0.000364 4.72826 7.86459 22.56534 -0.064784 0.082291 0.047032 1.74420 5.98002 19.89656 -0.058487 -0.061716 0.036237 1.70727 1.89875 21.55771 -0.013792 -0.109575 -0.117592 5.34944 1.02973 19.89656 -0.058487 -0.061716 0.036237 5.31250 6.84905 21.55771 -0.013792 -0.109575 -0.117592 2.43777 5.28520 23.68844 0.064477 0.005256 -0.042956 2.48107 3.04378 18.85578 0.005104 0.028334 0.064196 6.04301 0.33491 23.68844 0.064477 0.005256 -0.042956 6.08630 7.99408 18.85578 0.005104 0.028334 0.064196 0.32461 -0.12030 23.64458 0.009999 -0.033853 0.028930 0.46258 7.77525 18.99325 -0.090299 0.072451 0.063851 3.92985 4.83000 23.64458 0.009999 -0.033853 0.028930 4.06782 2.82495 18.99325 -0.090299 0.072451 0.063851 ----------------------------------------------------------------------------------- total drift: -0.002642 0.000763 0.003138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3198464039 eV energy without entropy= -504.2996226634 energy(sigma->0) = -504.30973453 d Force = 0.1626590E-01[ 0.118E-01, 0.208E-01] d Energy = 0.1631068E-01-0.448E-04 d Force =-0.3058104E+01[-0.296E+01,-0.315E+01] d Ewald =-0.3058014E+01-0.902E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016311 1 .order -0.016266 -0.020779 -0.011753 (g-gl).g = 0.788E-01 g.g = 0.796E-01 gl.gl = 0.604E-01 g(Force) = 0.796E-01 g(Stress)= 0.000E+00 ortho =-0.319E-03 gamma = 1.30407 trial = 0.26233 opt step = 0.58273 (harmonic = 0.60392) maximal distance =0.01861044 next E = -504.327106 (d E = -0.02357) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5064841E-02 (-0.7746029E+00) number of electron 319.9999990 magnetization augmentation part 24.2534137 magnetization free energy = -0.499163004187E+03 energy without entropy= -0.499142976119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1410849E-01 (-0.1569004E-01) number of electron 319.9999990 magnetization augmentation part 24.2465671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 1.0441 free energy = -0.499177112673E+03 energy without entropy= -0.499155992432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2623275E-02 (-0.4439072E-03) number of electron 319.9999990 magnetization augmentation part 24.2854173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 1.1451 0.3253 free energy = -0.499179735948E+03 energy without entropy= -0.499167217592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3017838E-02 (-0.2833036E-03) number of electron 319.9999990 magnetization augmentation part 24.2404081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 1.8520 1.0085 0.2001 free energy = -0.499176718111E+03 energy without entropy= -0.499155246333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6995754E-03 (-0.1263413E-03) number of electron 319.9999990 magnetization augmentation part 24.2517285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 2.2676 1.0354 1.0354 0.2018 free energy = -0.499176018535E+03 energy without entropy= -0.499155511057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2392616E-04 (-0.3117995E-04) number of electron 319.9999990 magnetization augmentation part 24.2541342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.3363 0.2019 1.1591 1.1591 0.7694 free energy = -0.499176042461E+03 energy without entropy= -0.499155918394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1644161E-04 (-0.2416981E-04) number of electron 319.9999990 magnetization augmentation part 24.2539816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 2.3547 1.1879 1.1879 0.7710 0.2040 0.1989 free energy = -0.499176058903E+03 energy without entropy= -0.499155924098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1493641E-04 (-0.3019639E-04) number of electron 319.9999990 magnetization augmentation part 24.2539840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 2.4425 1.2011 1.2011 0.9578 0.9578 0.2018 0.1446 free energy = -0.499176043967E+03 energy without entropy= -0.499155893877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1185894E-05 (-0.2454653E-05) number of electron 319.9999990 magnetization augmentation part 24.2539840 magnetization free energy = -0.499176042781E+03 energy without entropy= -0.499155860662E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6173 2 -41.6173 3 -44.6652 4 -44.6652 5 -99.9082 6 -96.0543 7 -99.9082 8 -96.0539 9 -79.6353 10 -75.7351 11 -79.6353 12 -75.7350 13 -79.8704 14 -75.4137 15 -79.8704 16 -75.4137 17 -79.2614 18 -76.2144 19 -79.2614 20 -76.2143 21 -79.6388 22 -75.9786 23 -79.6388 24 -75.9786 25 -78.3770 26 -77.1092 27 -78.3770 28 -77.1093 29 -78.7280 30 -76.5572 31 -78.7280 32 -76.5572 33 -77.4405 34 -77.4864 35 -77.4405 36 -77.4864 37 -80.6616 38 -80.7124 39 -80.6616 40 -80.7124 41 -80.5017 42 -80.8838 43 -80.5017 44 -80.8838 45 -81.6710 46 -79.8516 47 -81.6710 48 -79.8516 49 -42.3055 50 -39.7070 51 -42.3055 52 -39.7070 53 -42.1150 54 -40.1569 55 -42.1150 56 -40.1569 57 -42.4670 58 -39.7394 59 -42.4670 60 -39.7394 61 -42.4976 62 -39.8637 63 -42.4976 64 -39.8637 65 -41.1326 66 -39.7879 67 -41.1327 68 -39.7879 69 -40.2966 70 -41.1822 71 -40.2966 72 -41.1822 73 -43.4168 74 -44.5121 75 -43.4168 76 -44.5121 77 -43.9713 78 -43.6947 79 -43.9713 80 -43.6947 81 -43.6102 82 -44.9074 83 -43.6102 84 -44.9074 85 -43.6200 86 -43.9516 87 -43.6200 88 -43.9516 89 -45.4928 90 -43.2452 91 -45.4928 92 -43.2452 93 -45.3732 94 -43.0259 95 -45.3732 96 -43.0259 E-fermi : -1.8811 XC(G=0): -4.3644 alpha+bet : -3.1374 Fermi energy: -1.8810969408 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3190 2.00000 2 -28.3034 2.00000 3 -26.3324 2.00000 4 -26.3236 2.00000 5 -25.6725 2.00000 6 -25.6346 2.00000 7 -25.4509 2.00000 8 -25.3829 2.00000 9 -25.2120 2.00000 10 -25.1160 2.00000 11 -25.0173 2.00000 12 -25.0091 2.00000 13 -24.5173 2.00000 14 -24.5171 2.00000 15 -24.4718 2.00000 16 -24.4529 2.00000 17 -24.1780 2.00000 18 -24.1661 2.00000 19 -24.1341 2.00000 20 -24.1132 2.00000 21 -23.9790 2.00000 22 -23.9114 2.00000 23 -23.4570 2.00000 24 -23.4396 2.00000 25 -23.1275 2.00000 26 -23.1123 2.00000 27 -22.2084 2.00000 28 -22.1939 2.00000 29 -21.8944 2.00000 30 -21.8884 2.00000 31 -21.6337 2.00000 32 -21.5510 2.00000 33 -21.2397 2.00000 34 -21.1519 2.00000 35 -20.3787 2.00000 36 -20.3711 2.00000 37 -20.2888 2.00000 38 -20.2449 2.00000 39 -20.1949 2.00000 40 -20.0965 2.00000 41 -14.6550 2.00000 42 -14.2814 2.00000 43 -14.1693 2.00000 44 -14.1507 2.00000 45 -13.7044 2.00000 46 -13.4743 2.00000 47 -13.3179 2.00000 48 -13.2665 2.00000 49 -13.2130 2.00000 50 -12.8934 2.00000 51 -12.8758 2.00000 52 -12.6820 2.00000 53 -12.6390 2.00000 54 -12.5083 2.00000 55 -11.8099 2.00000 56 -11.6881 2.00000 57 -11.6214 2.00000 58 -11.4768 2.00000 59 -11.4154 2.00000 60 -11.4144 2.00000 61 -11.2523 2.00000 62 -11.2295 2.00000 63 -11.1496 2.00000 64 -11.0427 2.00000 65 -10.8510 2.00000 66 -10.8306 2.00000 67 -10.5901 2.00000 68 -10.5890 2.00000 69 -10.4922 2.00000 70 -10.4135 2.00000 71 -10.1612 2.00000 72 -10.1132 2.00000 73 -10.0195 2.00000 74 -9.9970 2.00000 75 -9.9508 2.00000 76 -9.9463 2.00000 77 -9.9169 2.00000 78 -9.7983 2.00000 79 -9.6246 2.00000 80 -9.6074 2.00000 81 -9.5995 2.00000 82 -9.4848 2.00000 83 -9.4744 2.00000 84 -9.4262 2.00000 85 -9.1759 2.00000 86 -8.6993 2.00000 87 -8.6814 2.00000 88 -8.5224 2.00000 89 -8.4970 2.00000 90 -8.4187 2.00000 91 -8.3768 2.00000 92 -8.3129 2.00000 93 -8.2606 2.00000 94 -8.1956 2.00000 95 -8.1923 2.00000 96 -8.1632 2.00000 97 -8.1017 2.00000 98 -8.0395 2.00000 99 -7.9739 2.00000 100 -7.8670 2.00000 101 -7.8360 2.00000 102 -7.7761 2.00000 103 -7.7675 2.00000 104 -7.7231 2.00000 105 -7.7147 2.00000 106 -7.7048 2.00000 107 -7.6318 2.00000 108 -7.6130 2.00000 109 -7.6112 2.00000 110 -7.5719 2.00000 111 -7.5311 2.00000 112 -7.5123 2.00000 113 -7.4060 2.00000 114 -7.2544 2.00000 115 -7.1050 2.00000 116 -6.9506 2.00000 117 -6.8665 2.00000 118 -6.8401 2.00000 119 -6.7403 2.00000 120 -6.7261 2.00000 121 -6.6784 2.00000 122 -6.6694 2.00000 123 -6.5470 2.00000 124 -6.4270 2.00000 125 -6.3501 2.00000 126 -6.1522 2.00000 127 -6.0562 2.00000 128 -6.0443 2.00000 129 -5.9568 2.00000 130 -5.9382 2.00000 131 -5.8906 2.00000 132 -5.8298 2.00000 133 -5.5637 2.00000 134 -5.5265 2.00000 135 -5.2564 2.00000 136 -5.2454 2.00000 137 -5.0031 2.00000 138 -4.9525 2.00000 139 -4.8559 2.00000 140 -4.7219 2.00000 141 -4.6216 2.00000 142 -4.4478 2.00000 143 -4.4359 2.00000 144 -4.3743 2.00000 145 -4.2560 2.00000 146 -4.2176 2.00000 147 -3.9786 2.00000 148 -3.9401 2.00000 149 -3.8135 2.00000 150 -3.8080 2.00000 151 -3.7237 2.00000 152 -3.7236 2.00000 153 -3.4760 2.00000 154 -3.4188 2.00000 155 -2.5082 2.00000 156 -2.4203 2.00000 157 -2.2435 2.00000 158 -2.1653 2.00000 159 -1.9486 1.94363 160 -1.9193 1.72032 161 -1.9000 1.40796 162 -0.7945 0.00000 163 -0.0576 0.00000 164 0.0290 0.00000 165 0.7088 0.00000 166 0.9603 0.00000 167 1.2856 0.00000 168 1.5638 0.00000 169 1.6536 0.00000 170 1.6762 0.00000 171 1.9805 0.00000 172 2.0067 0.00000 173 2.2540 0.00000 174 2.3846 0.00000 175 2.4606 0.00000 176 2.6784 0.00000 177 2.7013 0.00000 178 2.7918 0.00000 179 2.9155 0.00000 180 3.0135 0.00000 181 3.0153 0.00000 182 3.0798 0.00000 183 3.1115 0.00000 184 3.2410 0.00000 185 3.3388 0.00000 186 3.3820 0.00000 187 3.5993 0.00000 188 3.6008 0.00000 189 3.6925 0.00000 190 3.7507 0.00000 191 3.7941 0.00000 192 3.8540 0.00000 193 3.9783 0.00000 194 3.9987 0.00000 195 4.1651 0.00000 196 4.2024 0.00000 197 4.2553 0.00000 198 4.3352 0.00000 199 4.4234 0.00000 200 4.4868 0.00000 201 4.4955 0.00000 202 4.7766 0.00000 203 4.8302 0.00000 204 4.8368 0.00000 205 4.8389 0.00000 206 4.8876 0.00000 207 5.1273 0.00000 208 5.1486 0.00000 209 5.2507 0.00000 210 5.2979 0.00000 211 5.3248 0.00000 212 5.3435 0.00000 213 5.3621 0.00000 214 5.4931 0.00000 215 5.5482 0.00000 216 5.5703 0.00000 217 5.6292 0.00000 218 5.6538 0.00000 219 5.7124 0.00000 220 5.7440 0.00000 221 5.7704 0.00000 222 5.7940 0.00000 223 5.8520 0.00000 224 5.8672 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3130 2.00000 2 -28.3052 2.00000 3 -26.3300 2.00000 4 -26.3256 2.00000 5 -25.6644 2.00000 6 -25.6460 2.00000 7 -25.4301 2.00000 8 -25.3974 2.00000 9 -25.1926 2.00000 10 -25.1400 2.00000 11 -25.0295 2.00000 12 -25.0236 2.00000 13 -24.5596 2.00000 14 -24.5525 2.00000 15 -24.4664 2.00000 16 -24.4570 2.00000 17 -24.2376 2.00000 18 -24.2305 2.00000 19 -24.0392 2.00000 20 -24.0175 2.00000 21 -23.9399 2.00000 22 -23.8925 2.00000 23 -23.4561 2.00000 24 -23.4473 2.00000 25 -23.1221 2.00000 26 -23.1142 2.00000 27 -22.2020 2.00000 28 -22.1942 2.00000 29 -21.9166 2.00000 30 -21.9118 2.00000 31 -21.5950 2.00000 32 -21.5523 2.00000 33 -21.2155 2.00000 34 -21.1746 2.00000 35 -20.3654 2.00000 36 -20.3650 2.00000 37 -20.3013 2.00000 38 -20.2739 2.00000 39 -20.1586 2.00000 40 -20.1113 2.00000 41 -14.6461 2.00000 42 -14.4872 2.00000 43 -14.1652 2.00000 44 -14.1560 2.00000 45 -13.6733 2.00000 46 -13.5577 2.00000 47 -13.3109 2.00000 48 -13.2558 2.00000 49 -13.1189 2.00000 50 -13.0156 2.00000 51 -12.8953 2.00000 52 -12.8405 2.00000 53 -12.5053 2.00000 54 -12.4536 2.00000 55 -11.7838 2.00000 56 -11.7809 2.00000 57 -11.4659 2.00000 58 -11.4473 2.00000 59 -11.3583 2.00000 60 -11.3249 2.00000 61 -11.1900 2.00000 62 -11.1620 2.00000 63 -11.0344 2.00000 64 -11.0221 2.00000 65 -10.8262 2.00000 66 -10.7431 2.00000 67 -10.7047 2.00000 68 -10.6302 2.00000 69 -10.5310 2.00000 70 -10.4806 2.00000 71 -10.1727 2.00000 72 -10.0908 2.00000 73 -9.9780 2.00000 74 -9.9777 2.00000 75 -9.9349 2.00000 76 -9.8852 2.00000 77 -9.8321 2.00000 78 -9.7992 2.00000 79 -9.7270 2.00000 80 -9.6485 2.00000 81 -9.5817 2.00000 82 -9.4982 2.00000 83 -9.4563 2.00000 84 -9.3925 2.00000 85 -9.1441 2.00000 86 -8.8636 2.00000 87 -8.6386 2.00000 88 -8.5306 2.00000 89 -8.5071 2.00000 90 -8.4058 2.00000 91 -8.3974 2.00000 92 -8.3494 2.00000 93 -8.2436 2.00000 94 -8.2004 2.00000 95 -8.1154 2.00000 96 -8.1152 2.00000 97 -8.0630 2.00000 98 -8.0109 2.00000 99 -7.9973 2.00000 100 -7.9749 2.00000 101 -7.9062 2.00000 102 -7.8931 2.00000 103 -7.8068 2.00000 104 -7.7885 2.00000 105 -7.7294 2.00000 106 -7.6647 2.00000 107 -7.6160 2.00000 108 -7.5885 2.00000 109 -7.5795 2.00000 110 -7.5300 2.00000 111 -7.4990 2.00000 112 -7.4879 2.00000 113 -7.4630 2.00000 114 -7.3629 2.00000 115 -7.0278 2.00000 116 -6.9828 2.00000 117 -6.8443 2.00000 118 -6.8345 2.00000 119 -6.7373 2.00000 120 -6.7101 2.00000 121 -6.7096 2.00000 122 -6.6804 2.00000 123 -6.4205 2.00000 124 -6.3996 2.00000 125 -6.2845 2.00000 126 -6.2000 2.00000 127 -6.1447 2.00000 128 -6.0855 2.00000 129 -5.9630 2.00000 130 -5.9539 2.00000 131 -5.9227 2.00000 132 -5.9206 2.00000 133 -5.5964 2.00000 134 -5.5587 2.00000 135 -5.2438 2.00000 136 -5.2289 2.00000 137 -5.0203 2.00000 138 -4.9907 2.00000 139 -4.8586 2.00000 140 -4.8080 2.00000 141 -4.5617 2.00000 142 -4.4864 2.00000 143 -4.3790 2.00000 144 -4.3424 2.00000 145 -4.2705 2.00000 146 -4.2678 2.00000 147 -3.9645 2.00000 148 -3.9571 2.00000 149 -3.8046 2.00000 150 -3.7981 2.00000 151 -3.7381 2.00000 152 -3.7344 2.00000 153 -3.4522 2.00000 154 -3.4220 2.00000 155 -2.4788 2.00000 156 -2.4361 2.00000 157 -2.2205 2.00000 158 -2.1826 2.00000 159 -1.9470 1.93786 160 -1.9323 1.85222 161 -1.5431 0.00000 162 -0.7831 0.00000 163 -0.1407 0.00000 164 0.2467 0.00000 165 0.4137 0.00000 166 0.6641 0.00000 167 1.1391 0.00000 168 1.3494 0.00000 169 1.4488 0.00000 170 1.9696 0.00000 171 2.0147 0.00000 172 2.2588 0.00000 173 2.3179 0.00000 174 2.5248 0.00000 175 2.5930 0.00000 176 2.6428 0.00000 177 2.7435 0.00000 178 2.8149 0.00000 179 3.0131 0.00000 180 3.0290 0.00000 181 3.0978 0.00000 182 3.2016 0.00000 183 3.2042 0.00000 184 3.2398 0.00000 185 3.3674 0.00000 186 3.4352 0.00000 187 3.4608 0.00000 188 3.6356 0.00000 189 3.6911 0.00000 190 3.7606 0.00000 191 3.7978 0.00000 192 3.8068 0.00000 193 4.0177 0.00000 194 4.0442 0.00000 195 4.1433 0.00000 196 4.3049 0.00000 197 4.3522 0.00000 198 4.3978 0.00000 199 4.4671 0.00000 200 4.5563 0.00000 201 4.5900 0.00000 202 4.5992 0.00000 203 4.7127 0.00000 204 4.7397 0.00000 205 4.8015 0.00000 206 4.9506 0.00000 207 5.0101 0.00000 208 5.0859 0.00000 209 5.0989 0.00000 210 5.2246 0.00000 211 5.3185 0.00000 212 5.3900 0.00000 213 5.4127 0.00000 214 5.4454 0.00000 215 5.4661 0.00000 216 5.5274 0.00000 217 5.6229 0.00000 218 5.6570 0.00000 219 5.6866 0.00000 220 5.7172 0.00000 221 5.8383 0.00000 222 5.8571 0.00000 223 5.9481 0.00000 224 5.9566 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3113 2.00000 2 -28.3113 2.00000 3 -26.3280 2.00000 4 -26.3280 2.00000 5 -25.6545 2.00000 6 -25.6545 2.00000 7 -25.4257 2.00000 8 -25.4257 2.00000 9 -25.1370 2.00000 10 -25.1370 2.00000 11 -25.0322 2.00000 12 -25.0322 2.00000 13 -24.5170 2.00000 14 -24.5170 2.00000 15 -24.4625 2.00000 16 -24.4623 2.00000 17 -24.1756 2.00000 18 -24.1756 2.00000 19 -24.1216 2.00000 20 -24.1216 2.00000 21 -23.9413 2.00000 22 -23.9413 2.00000 23 -23.4487 2.00000 24 -23.4487 2.00000 25 -23.1204 2.00000 26 -23.1204 2.00000 27 -22.2017 2.00000 28 -22.2016 2.00000 29 -21.8917 2.00000 30 -21.8916 2.00000 31 -21.5911 2.00000 32 -21.5911 2.00000 33 -21.1993 2.00000 34 -21.1993 2.00000 35 -20.3740 2.00000 36 -20.3739 2.00000 37 -20.2654 2.00000 38 -20.2653 2.00000 39 -20.1452 2.00000 40 -20.1451 2.00000 41 -14.5127 2.00000 42 -14.5127 2.00000 43 -14.1607 2.00000 44 -14.1607 2.00000 45 -13.4889 2.00000 46 -13.4889 2.00000 47 -13.2993 2.00000 48 -13.2993 2.00000 49 -13.0962 2.00000 50 -13.0962 2.00000 51 -12.8256 2.00000 52 -12.8256 2.00000 53 -12.5729 2.00000 54 -12.5729 2.00000 55 -11.6619 2.00000 56 -11.6619 2.00000 57 -11.5677 2.00000 58 -11.5677 2.00000 59 -11.4540 2.00000 60 -11.4540 2.00000 61 -11.2382 2.00000 62 -11.2382 2.00000 63 -11.0507 2.00000 64 -11.0507 2.00000 65 -10.7733 2.00000 66 -10.7732 2.00000 67 -10.6558 2.00000 68 -10.6558 2.00000 69 -10.5806 2.00000 70 -10.5806 2.00000 71 -10.1134 2.00000 72 -10.1134 2.00000 73 -10.0209 2.00000 74 -10.0208 2.00000 75 -9.9288 2.00000 76 -9.9288 2.00000 77 -9.6906 2.00000 78 -9.6906 2.00000 79 -9.6325 2.00000 80 -9.6325 2.00000 81 -9.6156 2.00000 82 -9.6156 2.00000 83 -9.4736 2.00000 84 -9.4736 2.00000 85 -9.0066 2.00000 86 -9.0066 2.00000 87 -8.5610 2.00000 88 -8.5610 2.00000 89 -8.4307 2.00000 90 -8.4306 2.00000 91 -8.3228 2.00000 92 -8.3228 2.00000 93 -8.2759 2.00000 94 -8.2759 2.00000 95 -8.1447 2.00000 96 -8.1447 2.00000 97 -8.0518 2.00000 98 -8.0518 2.00000 99 -7.9389 2.00000 100 -7.9388 2.00000 101 -7.8228 2.00000 102 -7.8228 2.00000 103 -7.7191 2.00000 104 -7.7191 2.00000 105 -7.6543 2.00000 106 -7.6543 2.00000 107 -7.6136 2.00000 108 -7.6136 2.00000 109 -7.5902 2.00000 110 -7.5902 2.00000 111 -7.5442 2.00000 112 -7.5442 2.00000 113 -7.3716 2.00000 114 -7.3716 2.00000 115 -7.0833 2.00000 116 -7.0833 2.00000 117 -6.8677 2.00000 118 -6.8677 2.00000 119 -6.7393 2.00000 120 -6.7392 2.00000 121 -6.6714 2.00000 122 -6.6714 2.00000 123 -6.4566 2.00000 124 -6.4566 2.00000 125 -6.1820 2.00000 126 -6.1820 2.00000 127 -6.0958 2.00000 128 -6.0958 2.00000 129 -5.9504 2.00000 130 -5.9504 2.00000 131 -5.8580 2.00000 132 -5.8580 2.00000 133 -5.5369 2.00000 134 -5.5369 2.00000 135 -5.2634 2.00000 136 -5.2634 2.00000 137 -4.9749 2.00000 138 -4.9748 2.00000 139 -4.7663 2.00000 140 -4.7663 2.00000 141 -4.5327 2.00000 142 -4.5327 2.00000 143 -4.4016 2.00000 144 -4.4016 2.00000 145 -4.2708 2.00000 146 -4.2708 2.00000 147 -3.9563 2.00000 148 -3.9563 2.00000 149 -3.7906 2.00000 150 -3.7906 2.00000 151 -3.7468 2.00000 152 -3.7467 2.00000 153 -3.4443 2.00000 154 -3.4443 2.00000 155 -2.4604 2.00000 156 -2.4603 2.00000 157 -2.2036 2.00000 158 -2.2036 2.00000 159 -1.9366 1.88387 160 -1.9366 1.88349 161 -1.5062 0.00000 162 -1.5062 0.00000 163 0.3504 0.00000 164 0.3504 0.00000 165 0.8708 0.00000 166 0.8708 0.00000 167 1.2601 0.00000 168 1.2601 0.00000 169 1.4866 0.00000 170 1.4866 0.00000 171 1.8616 0.00000 172 1.8616 0.00000 173 2.3696 0.00000 174 2.3696 0.00000 175 2.6113 0.00000 176 2.6113 0.00000 177 2.7929 0.00000 178 2.7929 0.00000 179 2.9876 0.00000 180 2.9876 0.00000 181 3.1082 0.00000 182 3.1082 0.00000 183 3.1742 0.00000 184 3.1742 0.00000 185 3.4137 0.00000 186 3.4137 0.00000 187 3.5768 0.00000 188 3.5768 0.00000 189 3.7121 0.00000 190 3.7121 0.00000 191 3.8596 0.00000 192 3.8596 0.00000 193 4.1166 0.00000 194 4.1166 0.00000 195 4.2786 0.00000 196 4.2786 0.00000 197 4.3413 0.00000 198 4.3413 0.00000 199 4.4439 0.00000 200 4.4439 0.00000 201 4.6272 0.00000 202 4.6273 0.00000 203 4.7729 0.00000 204 4.7729 0.00000 205 4.8393 0.00000 206 4.8393 0.00000 207 4.9903 0.00000 208 4.9903 0.00000 209 5.1318 0.00000 210 5.1319 0.00000 211 5.2243 0.00000 212 5.2243 0.00000 213 5.3774 0.00000 214 5.3774 0.00000 215 5.4950 0.00000 216 5.4950 0.00000 217 5.5900 0.00000 218 5.5900 0.00000 219 5.6697 0.00000 220 5.6697 0.00000 221 5.7914 0.00000 222 5.7914 0.00000 223 5.8860 0.00000 224 5.8861 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3100 2.00000 2 -28.3082 2.00000 3 -26.3286 2.00000 4 -26.3269 2.00000 5 -25.6701 2.00000 6 -25.6359 2.00000 7 -25.4369 2.00000 8 -25.4176 2.00000 9 -25.1463 2.00000 10 -25.1205 2.00000 11 -25.0741 2.00000 12 -25.0181 2.00000 13 -24.5665 2.00000 14 -24.5532 2.00000 15 -24.4619 2.00000 16 -24.4615 2.00000 17 -24.2350 2.00000 18 -24.2324 2.00000 19 -24.0476 2.00000 20 -23.9994 2.00000 21 -23.9468 2.00000 22 -23.8925 2.00000 23 -23.4534 2.00000 24 -23.4498 2.00000 25 -23.1249 2.00000 26 -23.1117 2.00000 27 -22.2000 2.00000 28 -22.1967 2.00000 29 -21.9214 2.00000 30 -21.9098 2.00000 31 -21.5881 2.00000 32 -21.5503 2.00000 33 -21.2299 2.00000 34 -21.1656 2.00000 35 -20.3655 2.00000 36 -20.3650 2.00000 37 -20.2999 2.00000 38 -20.2787 2.00000 39 -20.1543 2.00000 40 -20.1122 2.00000 41 -14.6260 2.00000 42 -14.5242 2.00000 43 -14.1671 2.00000 44 -14.1560 2.00000 45 -13.6831 2.00000 46 -13.3704 2.00000 47 -13.3376 2.00000 48 -13.3126 2.00000 49 -13.1552 2.00000 50 -13.0652 2.00000 51 -12.8971 2.00000 52 -12.8479 2.00000 53 -12.5244 2.00000 54 -12.4763 2.00000 55 -11.7275 2.00000 56 -11.6147 2.00000 57 -11.5454 2.00000 58 -11.5022 2.00000 59 -11.4250 2.00000 60 -11.3102 2.00000 61 -11.1991 2.00000 62 -11.1627 2.00000 63 -11.0127 2.00000 64 -10.9813 2.00000 65 -10.8282 2.00000 66 -10.7388 2.00000 67 -10.7086 2.00000 68 -10.6325 2.00000 69 -10.5749 2.00000 70 -10.4974 2.00000 71 -10.1188 2.00000 72 -10.0676 2.00000 73 -10.0017 2.00000 74 -9.9816 2.00000 75 -9.9264 2.00000 76 -9.8863 2.00000 77 -9.8417 2.00000 78 -9.7704 2.00000 79 -9.7310 2.00000 80 -9.6281 2.00000 81 -9.5633 2.00000 82 -9.5356 2.00000 83 -9.4538 2.00000 84 -9.3959 2.00000 85 -9.0714 2.00000 86 -9.0611 2.00000 87 -8.6335 2.00000 88 -8.5461 2.00000 89 -8.4414 2.00000 90 -8.4400 2.00000 91 -8.4246 2.00000 92 -8.3532 2.00000 93 -8.2446 2.00000 94 -8.1888 2.00000 95 -8.1513 2.00000 96 -8.0920 2.00000 97 -8.0447 2.00000 98 -8.0335 2.00000 99 -8.0028 2.00000 100 -7.9449 2.00000 101 -7.8671 2.00000 102 -7.8113 2.00000 103 -7.7503 2.00000 104 -7.7393 2.00000 105 -7.6805 2.00000 106 -7.6785 2.00000 107 -7.6255 2.00000 108 -7.6147 2.00000 109 -7.5801 2.00000 110 -7.5516 2.00000 111 -7.4989 2.00000 112 -7.4855 2.00000 113 -7.4120 2.00000 114 -7.4074 2.00000 115 -7.1312 2.00000 116 -7.0628 2.00000 117 -6.9139 2.00000 118 -6.8098 2.00000 119 -6.7371 2.00000 120 -6.7275 2.00000 121 -6.6774 2.00000 122 -6.6125 2.00000 123 -6.4626 2.00000 124 -6.3273 2.00000 125 -6.2498 2.00000 126 -6.2040 2.00000 127 -6.1812 2.00000 128 -6.1279 2.00000 129 -5.9601 2.00000 130 -5.9529 2.00000 131 -5.9221 2.00000 132 -5.9206 2.00000 133 -5.6277 2.00000 134 -5.5057 2.00000 135 -5.2418 2.00000 136 -5.2212 2.00000 137 -5.0212 2.00000 138 -4.9812 2.00000 139 -4.8704 2.00000 140 -4.7933 2.00000 141 -4.5356 2.00000 142 -4.5185 2.00000 143 -4.4027 2.00000 144 -4.3403 2.00000 145 -4.2760 2.00000 146 -4.2483 2.00000 147 -3.9677 2.00000 148 -3.9481 2.00000 149 -3.8271 2.00000 150 -3.7816 2.00000 151 -3.7662 2.00000 152 -3.7197 2.00000 153 -3.4363 2.00000 154 -3.4302 2.00000 155 -2.4915 2.00000 156 -2.4343 2.00000 157 -2.2195 2.00000 158 -2.1742 2.00000 159 -1.9410 1.90966 160 -1.9362 1.88063 161 -1.2068 0.00000 162 -1.2035 0.00000 163 -0.1962 0.00000 164 -0.0238 0.00000 165 0.7302 0.00000 166 0.8530 0.00000 167 1.2056 0.00000 168 1.6051 0.00000 169 1.6774 0.00000 170 1.7105 0.00000 171 1.9163 0.00000 172 1.9567 0.00000 173 2.4519 0.00000 174 2.4962 0.00000 175 2.5652 0.00000 176 2.6748 0.00000 177 2.7112 0.00000 178 2.8154 0.00000 179 2.9259 0.00000 180 2.9871 0.00000 181 3.1542 0.00000 182 3.2067 0.00000 183 3.2407 0.00000 184 3.2486 0.00000 185 3.3148 0.00000 186 3.3409 0.00000 187 3.5008 0.00000 188 3.5592 0.00000 189 3.6078 0.00000 190 3.7305 0.00000 191 3.8408 0.00000 192 3.8453 0.00000 193 3.9474 0.00000 194 4.0323 0.00000 195 4.2016 0.00000 196 4.2159 0.00000 197 4.3168 0.00000 198 4.3474 0.00000 199 4.4380 0.00000 200 4.5128 0.00000 201 4.6753 0.00000 202 4.7010 0.00000 203 4.8043 0.00000 204 4.8282 0.00000 205 4.8922 0.00000 206 4.9715 0.00000 207 5.0508 0.00000 208 5.0663 0.00000 209 5.1552 0.00000 210 5.1623 0.00000 211 5.2834 0.00000 212 5.3311 0.00000 213 5.4279 0.00000 214 5.4818 0.00000 215 5.5081 0.00000 216 5.5640 0.00000 217 5.5646 0.00000 218 5.5860 0.00000 219 5.6636 0.00000 220 5.7267 0.00000 221 5.7518 0.00000 222 5.8242 0.00000 223 5.8450 0.00000 224 5.9559 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.006 -0.004 9.683 30.964 0.001 0.011 -0.008 0.002 0.023 -0.016 0.000 0.001 6.909 0.001 -0.000 10.343 0.001 -0.001 0.002 0.011 0.001 6.910 0.001 0.001 10.345 0.002 -0.002 -0.008 -0.000 0.001 6.909 -0.001 0.002 10.343 0.001 0.002 10.343 0.001 -0.001 14.563 0.002 -0.001 0.006 0.023 0.001 10.345 0.002 0.002 14.565 0.003 -0.004 -0.016 -0.001 0.002 10.343 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.005 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.001 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 -0.003 -0.041 0.025 0.000 0.005 -0.004 0.006 0.004 -0.009 -0.017 0.014 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.095 0.001 0.003 -0.010 -0.000 -0.000 -0.000 0.001 0.002 -0.001 -0.008 -0.041 0.001 0.001 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.020 -0.010 0.025 -0.001 0.003 -0.010 0.110 -0.000 0.001 -0.012 -0.008 -0.000 0.011 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.006 -0.001 -0.000 -0.002 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.004 -0.000 0.001 0.002 -0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.003 0.011 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.017 0.001 -0.001 0.020 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.039 -0.006 0.014 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289650 Edisp (eV): -5.15141 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78067.77530 78023.64434-84628.78237 -161.53095 601.35205 34.13329 Hartree 82821.42919 82998.69028-77088.47613 -51.62106 288.00559 42.92881 E(xc) -1468.80530 -1470.26478 -1471.68968 -0.64468 1.65167 -0.08353 Local ************************157393.17696 184.15173 -813.52818 -83.67428 n-local -843.67671 -838.09952 -852.87897 -1.31140 2.78365 0.78824 augment 205.05433 212.95444 217.29426 1.85728 -5.01239 0.52888 Kinetic 6039.09242 6139.30880 6219.80532 28.16389 -75.14770 6.66505 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69217 -6.77438 -5.76494 0.04176 0.11228 -0.05737 ------------------------------------------------------------------------------------- Total -0.18838 -5.29235 -4.57690 -0.89343 0.21697 1.22908 in kB -0.16261 -4.56837 -3.95079 -0.77121 0.18729 1.06094 external pressure = -2.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.433E+01 -.347E+01 0.149E+03 -.343E+01 0.334E+01 -.150E+03 -.894E+00 0.953E-01 0.137E+01 -.217E-03 -.125E-03 0.302E-02 0.433E+01 -.347E+01 0.149E+03 -.343E+01 0.334E+01 -.150E+03 -.894E+00 0.953E-01 0.137E+01 -.279E-03 0.317E-03 0.307E-02 0.524E+01 -.306E+01 -.277E+03 -.528E+01 0.256E+01 0.276E+03 0.705E-02 0.485E+00 0.131E+01 0.143E-03 0.119E-03 0.240E-02 0.524E+01 -.306E+01 -.277E+03 -.528E+01 0.256E+01 0.276E+03 0.705E-02 0.485E+00 0.131E+01 0.142E-03 0.129E-03 0.240E-02 0.784E+00 -.108E+02 -.278E+03 -.888E+00 0.130E+02 0.274E+03 0.105E+00 -.232E+01 0.471E+01 -.935E-04 0.103E-03 0.822E-02 0.202E+01 0.559E+01 0.988E+03 -.342E+01 -.767E+01 -.994E+03 0.133E+01 0.240E+01 0.616E+01 0.636E-03 -.155E-02 0.924E-02 0.784E+00 -.108E+02 -.278E+03 -.888E+00 0.130E+02 0.274E+03 0.105E+00 -.232E+01 0.471E+01 -.797E-04 0.182E-03 0.831E-02 0.202E+01 0.559E+01 0.988E+03 -.342E+01 -.767E+01 -.994E+03 0.133E+01 0.240E+01 0.616E+01 0.686E-03 -.137E-02 0.773E-02 -.184E+03 0.109E+03 -.202E+03 0.220E+03 -.131E+03 0.194E+03 -.353E+02 0.218E+02 0.806E+01 -.100E-03 0.386E-03 0.425E-02 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.308E+02 -.303E+02 0.134E+02 -.190E-02 0.197E-02 0.385E-02 -.184E+03 0.109E+03 -.202E+03 0.220E+03 -.131E+03 0.194E+03 -.353E+02 0.218E+02 0.806E+01 -.943E-04 0.370E-03 0.413E-02 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.308E+02 -.303E+02 0.134E+02 -.358E-02 0.447E-02 0.376E-02 -.238E+02 -.823E+02 -.840E+03 0.265E+02 0.929E+02 0.874E+03 -.273E+01 -.106E+02 -.338E+02 0.369E-02 0.214E-02 0.101E-01 0.334E+01 0.216E+03 0.127E+04 -.455E+01 -.254E+03 -.131E+04 0.125E+01 0.381E+02 0.380E+02 0.813E-03 -.485E-02 -.170E-02 -.238E+02 -.823E+02 -.840E+03 0.265E+02 0.929E+02 0.874E+03 -.273E+01 -.106E+02 -.338E+02 0.369E-02 0.219E-02 0.101E-01 0.334E+01 0.216E+03 0.127E+04 -.455E+01 -.254E+03 -.131E+04 0.125E+01 0.381E+02 0.380E+02 0.891E-03 -.184E-02 0.676E-04 -.541E+01 -.201E+03 0.556E+02 0.678E+01 0.241E+03 -.864E+02 -.143E+01 -.399E+02 0.306E+02 -.621E-03 0.120E-02 0.848E-02 0.517E+02 0.113E+03 0.502E+03 -.575E+02 -.127E+03 -.472E+03 0.576E+01 0.139E+02 -.302E+02 -.187E-02 -.277E-02 0.135E-01 -.541E+01 -.201E+03 0.556E+02 0.678E+01 0.241E+03 -.864E+02 -.143E+01 -.399E+02 0.306E+02 -.591E-03 0.142E-02 0.849E-02 0.517E+02 0.113E+03 0.502E+03 -.575E+02 -.127E+03 -.472E+03 0.576E+01 0.139E+02 -.302E+02 -.142E-02 -.109E-02 0.110E-01 0.175E+03 0.131E+03 -.207E+03 -.207E+03 -.157E+03 0.199E+03 0.321E+02 0.262E+02 0.853E+01 0.557E-03 0.167E-02 0.974E-02 -.251E+03 -.903E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.180E+02 0.606E+01 0.453E-02 0.447E-03 0.901E-02 0.175E+03 0.131E+03 -.207E+03 -.207E+03 -.157E+03 0.199E+03 0.321E+02 0.262E+02 0.853E+01 0.583E-03 0.168E-02 0.989E-02 -.251E+03 -.903E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.180E+02 0.606E+01 0.243E-02 -.114E-02 0.880E-02 -.243E+02 -.228E+02 0.239E+03 0.169E+02 0.259E+02 -.279E+03 0.738E+01 -.327E+01 0.397E+02 -.122E-02 0.308E-03 0.865E-02 0.245E+02 0.355E+02 0.565E+03 -.174E+02 -.457E+02 -.538E+03 -.710E+01 0.102E+02 -.273E+02 0.246E-02 -.134E-02 0.822E-02 -.243E+02 -.228E+02 0.239E+03 0.169E+02 0.259E+02 -.279E+03 0.738E+01 -.327E+01 0.397E+02 -.107E-02 0.771E-03 0.837E-02 0.245E+02 0.355E+02 0.565E+03 -.174E+02 -.457E+02 -.538E+03 -.710E+01 0.102E+02 -.273E+02 0.146E-02 0.692E-03 0.862E-02 -.301E+02 0.406E+02 0.706E+02 0.678E+02 -.598E+02 -.643E+02 -.377E+02 0.192E+02 -.640E+01 -.154E-02 0.177E-02 0.781E-02 0.564E+02 -.547E+02 0.789E+03 -.824E+02 0.680E+02 -.783E+03 0.260E+02 -.132E+02 -.667E+01 0.825E-03 0.389E-02 0.795E-02 -.301E+02 0.406E+02 0.706E+02 0.678E+02 -.598E+02 -.643E+02 -.377E+02 0.192E+02 -.640E+01 -.144E-02 0.134E-02 0.788E-02 0.564E+02 -.547E+02 0.789E+03 -.824E+02 0.680E+02 -.783E+03 0.260E+02 -.132E+02 -.667E+01 -.106E-03 0.120E-02 0.808E-02 0.407E+02 -.221E+02 0.206E+03 -.614E+02 0.401E+02 -.179E+03 0.207E+02 -.180E+02 -.266E+02 -.255E-02 -.118E-02 0.114E-01 -.475E+02 -.674E+01 0.493E+03 0.332E+02 -.863E+01 -.468E+03 0.144E+02 0.153E+02 -.254E+02 -.130E-02 -.452E-06 0.903E-02 0.407E+02 -.221E+02 0.206E+03 -.614E+02 0.401E+02 -.179E+03 0.207E+02 -.180E+02 -.266E+02 -.252E-02 -.695E-03 0.125E-01 -.475E+02 -.674E+01 0.493E+03 0.332E+02 -.863E+01 -.468E+03 0.144E+02 0.153E+02 -.254E+02 -.206E-02 0.142E-03 0.793E-02 0.771E+01 -.414E+00 -.748E+03 -.251E+02 0.298E+01 0.775E+03 0.175E+02 -.266E+01 -.270E+02 -.147E-02 0.262E-02 0.667E-02 0.143E+00 -.156E+01 -.107E+04 -.114E+02 0.294E+02 0.109E+04 0.113E+02 -.279E+02 -.230E+02 0.118E-02 -.399E-02 0.507E-02 0.771E+01 -.414E+00 -.748E+03 -.251E+02 0.298E+01 0.775E+03 0.175E+02 -.266E+01 -.270E+02 -.147E-02 0.265E-02 0.665E-02 0.143E+00 -.156E+01 -.107E+04 -.114E+02 0.294E+02 0.109E+04 0.113E+02 -.279E+02 -.230E+02 0.118E-02 -.398E-02 0.509E-02 0.525E+01 -.609E+01 -.787E+03 0.908E+01 0.895E+01 0.816E+03 -.144E+02 -.294E+01 -.288E+02 -.157E-02 0.476E-03 0.119E-01 -.316E+02 0.543E+01 -.105E+04 0.677E+02 0.645E+01 0.105E+04 -.361E+02 -.117E+02 -.427E+01 -.984E-03 0.747E-03 0.845E-02 0.525E+01 -.609E+01 -.787E+03 0.908E+01 0.895E+01 0.816E+03 -.144E+02 -.294E+01 -.288E+02 -.156E-02 0.440E-03 0.119E-01 -.316E+02 0.543E+01 -.105E+04 0.677E+02 0.645E+01 0.105E+04 -.361E+02 -.117E+02 -.427E+01 -.983E-03 0.740E-03 0.844E-02 0.496E+01 -.479E+02 -.108E+04 -.689E+00 0.650E+02 0.104E+04 -.426E+01 -.172E+02 0.385E+02 0.498E-02 -.293E-02 0.718E-02 0.104E+02 0.151E+01 -.452E+03 -.114E+02 0.258E+01 0.481E+03 0.955E+00 -.403E+01 -.293E+02 0.690E-04 -.180E-04 0.571E-02 0.496E+01 -.479E+02 -.108E+04 -.689E+00 0.650E+02 0.104E+04 -.426E+01 -.172E+02 0.385E+02 0.498E-02 -.294E-02 0.718E-02 0.104E+02 0.151E+01 -.452E+03 -.114E+02 0.258E+01 0.481E+03 0.955E+00 -.403E+01 -.293E+02 0.773E-04 -.695E-04 0.563E-02 0.126E+02 -.429E+02 -.297E+02 -.150E+02 0.482E+02 0.356E+02 0.243E+01 -.526E+01 -.590E+01 -.222E-05 0.648E-04 0.137E-02 0.294E+01 0.183E+02 0.174E+03 -.106E+01 -.215E+02 -.179E+03 -.184E+01 0.311E+01 0.517E+01 -.410E-03 0.231E-03 0.195E-02 0.126E+02 -.429E+02 -.297E+02 -.150E+02 0.482E+02 0.356E+02 0.243E+01 -.526E+01 -.590E+01 0.657E-05 0.961E-04 0.132E-02 0.295E+01 0.183E+02 0.174E+03 -.106E+01 -.215E+02 -.179E+03 -.184E+01 0.311E+01 0.517E+01 -.756E-03 0.689E-03 0.215E-02 -.455E+02 0.369E+02 -.487E+00 0.509E+02 -.420E+02 0.379E+01 -.538E+01 0.515E+01 -.333E+01 0.779E-04 -.582E-04 0.146E-02 0.368E+02 -.209E+02 0.122E+03 -.416E+02 0.257E+02 -.124E+03 0.481E+01 -.481E+01 0.171E+01 0.224E-03 -.437E-03 0.171E-02 -.455E+02 0.369E+02 -.487E+00 0.509E+02 -.420E+02 0.379E+01 -.538E+01 0.515E+01 -.333E+01 0.102E-03 0.167E-04 0.144E-02 0.368E+02 -.209E+02 0.122E+03 -.416E+02 0.257E+02 -.124E+03 0.481E+01 -.481E+01 0.171E+01 0.652E-04 0.166E-04 0.153E-02 0.625E+02 0.318E+02 0.572E+02 -.693E+02 -.352E+02 -.606E+02 0.674E+01 0.347E+01 0.346E+01 -.908E-05 0.124E-03 0.133E-02 -.364E+02 -.186E+02 0.114E+03 0.427E+02 0.218E+02 -.113E+03 -.629E+01 -.326E+01 -.875E+00 0.776E-04 0.213E-03 0.141E-02 0.625E+02 0.318E+02 0.572E+02 -.693E+02 -.352E+02 -.606E+02 0.674E+01 0.347E+01 0.346E+01 0.154E-04 0.254E-04 0.134E-02 -.364E+02 -.186E+02 0.114E+03 0.427E+02 0.218E+02 -.113E+03 -.629E+01 -.326E+01 -.875E+00 -.212E-03 -.208E-03 0.159E-02 0.239E+02 -.580E+02 -.133E+02 -.261E+02 0.655E+02 0.161E+02 0.211E+01 -.749E+01 -.280E+01 -.427E-04 -.915E-04 0.113E-02 -.112E+02 0.304E+02 0.194E+03 0.121E+02 -.366E+02 -.199E+03 -.837E+00 0.614E+01 0.464E+01 0.307E-03 0.936E-03 0.111E-02 0.239E+02 -.580E+02 -.133E+02 -.261E+02 0.655E+02 0.161E+02 0.211E+01 -.749E+01 -.280E+01 -.283E-04 -.138E-03 0.117E-02 -.112E+02 0.304E+02 0.194E+03 0.121E+02 -.366E+02 -.199E+03 -.837E+00 0.614E+01 0.464E+01 0.796E-04 0.262E-03 0.110E-02 -.673E+02 -.656E+00 0.577E+02 0.749E+02 -.970E-01 -.591E+02 -.765E+01 0.794E+00 0.148E+01 0.762E-04 -.201E-03 0.157E-02 0.286E+00 -.309E+01 0.157E+03 -.337E+01 0.360E+01 -.162E+03 0.307E+01 -.490E+00 0.480E+01 0.664E-03 -.160E-03 0.210E-02 -.673E+02 -.656E+00 0.577E+02 0.749E+02 -.970E-01 -.591E+02 -.765E+01 0.794E+00 0.148E+01 0.124E-03 -.117E-03 0.178E-02 0.286E+00 -.309E+01 0.157E+03 -.337E+01 0.360E+01 -.162E+03 0.307E+01 -.490E+00 0.480E+01 0.343E-03 -.142E-03 0.175E-02 0.297E+02 0.372E+02 0.849E+02 -.323E+02 -.420E+02 -.891E+02 0.253E+01 0.477E+01 0.416E+01 -.105E-03 -.803E-04 0.169E-02 -.597E+02 -.393E+02 0.107E+03 0.664E+02 0.435E+02 -.108E+03 -.668E+01 -.426E+01 0.128E+01 0.146E-03 0.170E-03 0.152E-02 0.297E+02 0.372E+02 0.849E+02 -.323E+02 -.420E+02 -.891E+02 0.253E+01 0.477E+01 0.416E+01 -.120E-03 -.389E-04 0.202E-02 -.597E+02 -.393E+02 0.107E+03 0.664E+02 0.435E+02 -.108E+03 -.668E+01 -.426E+01 0.128E+01 0.123E-03 0.103E-03 0.139E-02 0.319E+01 -.168E+02 -.464E+02 -.430E+01 0.208E+02 0.410E+02 0.111E+01 -.397E+01 0.531E+01 0.714E-04 -.154E-03 0.157E-02 0.190E+02 0.766E+02 -.175E+03 -.206E+02 -.847E+02 0.175E+03 0.159E+01 0.805E+01 0.576E-01 0.286E-03 0.348E-03 0.912E-03 0.319E+01 -.168E+02 -.464E+02 -.430E+01 0.208E+02 0.410E+02 0.111E+01 -.397E+01 0.531E+01 0.720E-04 -.148E-03 0.156E-02 0.190E+02 0.766E+02 -.175E+03 -.206E+02 -.847E+02 0.175E+03 0.159E+01 0.805E+01 0.576E-01 0.286E-03 0.348E-03 0.915E-03 -.500E+02 0.181E+02 -.100E+03 0.560E+02 -.222E+02 0.985E+02 -.602E+01 0.413E+01 0.152E+01 0.138E-03 0.272E-04 0.132E-02 -.435E+02 -.133E+01 -.130E+03 0.488E+02 0.213E+01 0.126E+03 -.536E+01 -.774E+00 0.429E+01 -.220E-04 -.174E-03 0.145E-02 -.500E+02 0.181E+02 -.100E+03 0.560E+02 -.222E+02 0.985E+02 -.602E+01 0.413E+01 0.152E+01 0.139E-03 0.349E-04 0.132E-02 -.435E+02 -.133E+01 -.130E+03 0.488E+02 0.213E+01 0.126E+03 -.536E+01 -.774E+00 0.429E+01 -.217E-04 -.171E-03 0.145E-02 0.426E+02 0.203E+02 -.111E+03 -.482E+02 -.244E+02 0.109E+03 0.565E+01 0.420E+01 0.134E+01 -.279E-03 -.162E-04 0.149E-02 0.693E+02 -.211E+02 -.220E+03 -.764E+02 0.232E+02 0.224E+03 0.708E+01 -.198E+01 -.388E+01 -.125E-03 0.132E-04 0.691E-03 0.426E+02 0.203E+02 -.111E+03 -.482E+02 -.244E+02 0.109E+03 0.565E+01 0.420E+01 0.134E+01 -.279E-03 -.239E-04 0.150E-02 0.693E+02 -.211E+02 -.220E+03 -.764E+02 0.232E+02 0.224E+03 0.708E+01 -.198E+01 -.388E+01 -.125E-03 0.122E-04 0.689E-03 -.179E+01 -.244E+02 -.495E+02 0.276E+01 0.289E+02 0.438E+02 -.102E+01 -.453E+01 0.565E+01 -.962E-04 0.157E-03 0.146E-02 0.596E+01 0.485E+02 -.128E+03 -.771E+01 -.546E+02 0.124E+03 0.171E+01 0.597E+01 0.416E+01 -.134E-03 -.202E-03 0.104E-02 -.179E+01 -.244E+02 -.495E+02 0.276E+01 0.289E+02 0.438E+02 -.102E+01 -.453E+01 0.565E+01 -.951E-04 0.150E-03 0.147E-02 0.596E+01 0.485E+02 -.128E+03 -.771E+01 -.546E+02 0.124E+03 0.171E+01 0.597E+01 0.416E+01 -.134E-03 -.202E-03 0.104E-02 0.702E+02 -.902E+01 -.230E+03 -.769E+02 0.966E+01 0.235E+03 0.675E+01 -.635E+00 -.473E+01 0.471E-03 -.462E-04 0.324E-03 0.371E+02 0.416E+00 0.423E+00 -.432E+02 -.712E+00 -.541E+01 0.617E+01 0.314E+00 0.508E+01 0.110E-03 -.458E-04 0.130E-02 0.702E+02 -.902E+01 -.230E+03 -.769E+02 0.966E+01 0.235E+03 0.675E+01 -.635E+00 -.473E+01 0.472E-03 -.469E-04 0.324E-03 0.371E+02 0.416E+00 0.423E+00 -.432E+02 -.712E+00 -.541E+01 0.617E+01 0.314E+00 0.508E+01 0.113E-03 -.579E-04 0.128E-02 -.617E+02 0.293E+02 -.230E+03 0.679E+02 -.328E+02 0.235E+03 -.616E+01 0.345E+01 -.441E+01 -.319E-03 0.321E-03 -.378E-04 -.312E+02 0.143E+02 -.174E+02 0.374E+02 -.161E+02 0.138E+02 -.621E+01 0.193E+01 0.366E+01 -.962E-04 -.274E-04 0.129E-02 -.617E+02 0.293E+02 -.230E+03 0.679E+02 -.328E+02 0.235E+03 -.616E+01 0.345E+01 -.441E+01 -.319E-03 0.322E-03 -.379E-04 -.312E+02 0.143E+02 -.174E+02 0.374E+02 -.161E+02 0.138E+02 -.621E+01 0.193E+01 0.366E+01 -.962E-04 -.185E-04 0.131E-02 ----------------------------------------------------------------------------------------------- 0.165E+02 0.806E+02 0.805E+02 -.220E-12 0.352E-12 -.477E-11 -.165E+02 -.806E+02 -.809E+02 0.405E-02 0.636E-02 0.417E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07892 -0.08859 15.09158 0.019227 -0.035056 0.030099 3.52631 4.86170 15.09158 0.019227 -0.035056 0.030099 6.81490 9.11762 21.17960 -0.028328 -0.037553 0.043706 3.20967 4.16732 21.17960 -0.028328 -0.037553 0.043706 3.15592 8.09593 18.84176 0.012277 -0.106725 0.060942 3.86446 1.67159 12.54734 -0.077119 0.326054 -0.006269 6.76116 3.14563 18.84176 0.012277 -0.106725 0.060942 0.25923 6.62188 12.54734 -0.077119 0.326054 -0.006269 0.78426 2.31444 18.68851 -0.036722 0.079298 -0.006138 6.43144 7.66726 12.37033 0.098538 -0.105115 0.064977 4.38949 7.26473 18.68851 -0.036722 0.079298 -0.006138 2.82620 2.71696 12.37033 0.098538 -0.105115 0.064977 3.14726 8.63189 20.29279 -0.014008 0.063208 0.029615 3.83045 0.63310 11.54918 0.036754 -0.089949 -0.080560 6.75250 3.68159 20.29279 -0.014008 0.063208 0.029615 0.22521 5.58340 11.54918 0.036754 -0.089949 -0.080560 3.14232 9.23437 17.94669 -0.058600 -0.103903 -0.082658 3.62995 1.02727 13.95675 -0.006490 -0.023112 0.141857 6.74755 4.28407 17.94669 -0.058600 -0.103903 -0.082658 0.02471 5.97756 13.95675 -0.006490 -0.023112 0.141857 1.97635 7.18410 18.71090 0.054261 0.087446 0.073337 5.21691 2.34149 12.65274 -0.039029 -0.028212 0.016943 5.58159 2.23380 18.71090 0.054261 0.087446 0.073337 1.61168 7.29179 12.65274 -0.039029 -0.028212 0.016943 1.39579 0.78332 16.35684 -0.002627 -0.130115 -0.041305 5.38045 8.94883 14.33796 0.039089 -0.011083 -0.041229 5.00102 5.73362 16.35684 -0.002627 -0.130115 -0.041305 1.77521 3.99854 14.33796 0.039089 -0.011083 -0.041229 2.24772 4.91703 16.91756 0.009249 -0.040824 -0.050745 4.85878 4.83436 13.62350 -0.041709 0.049606 0.124590 5.85295 -0.03326 16.91756 0.009249 -0.040824 -0.050745 1.25355 9.78465 13.62350 -0.041709 0.049606 0.124590 0.55653 7.85820 15.76492 0.106449 -0.016171 -0.036105 6.63971 1.95680 14.72540 0.094142 -0.030650 0.054312 4.16177 2.90790 15.76492 0.106449 -0.016171 -0.036105 3.03447 6.90710 14.72540 0.094142 -0.030650 0.054312 1.13551 0.58037 20.59700 0.058422 -0.103395 0.022691 1.22429 8.02421 21.98014 0.061173 -0.040860 -0.112521 4.74075 5.53066 20.59700 0.058422 -0.103395 0.022691 4.82953 3.07391 21.98014 0.061173 -0.040860 -0.112521 1.60526 5.36274 20.68493 -0.013502 -0.085159 0.039132 1.95477 2.69212 22.11895 0.029125 0.175728 0.076619 5.21049 0.41244 20.68493 -0.013502 -0.085159 0.039132 5.56001 7.64241 22.11895 0.029125 0.175728 0.076619 3.22946 5.23204 23.11259 0.017029 -0.049043 -0.074524 3.23575 3.08271 19.48276 -0.083797 0.062916 -0.031417 6.83469 0.28174 23.11259 0.017029 -0.049043 -0.074524 6.84098 8.03301 19.48276 -0.083797 0.062916 -0.031417 1.11657 1.38805 17.06929 -0.023825 0.046204 0.016064 5.68493 8.44784 13.49111 0.051469 -0.002177 0.066454 4.72180 6.33834 17.06929 -0.023825 0.046204 0.016064 2.07969 3.49754 13.49111 0.051469 -0.002177 0.066454 2.03492 0.17222 16.77958 -0.033556 0.051855 -0.050209 4.69568 9.64446 14.07975 0.013018 0.042097 -0.064300 5.64016 5.12252 16.77958 -0.033556 0.051855 -0.050209 1.09044 4.69416 14.07975 0.013018 0.042097 -0.064300 1.44310 4.53266 16.51801 -0.011807 -0.011283 0.017238 5.75162 5.27839 13.74179 -0.071159 -0.063551 -0.052175 5.04833 9.48295 16.51801 -0.011807 -0.011283 0.017238 2.14639 0.32809 13.74179 -0.071159 -0.063551 -0.052175 1.97834 5.79977 17.24018 -0.023588 0.031845 -0.036387 4.98237 4.04269 13.03947 0.043827 -0.047301 -0.024087 5.58358 0.84947 17.24018 -0.023588 0.031845 -0.036387 1.37713 8.99299 13.03947 0.043827 -0.047301 -0.024087 1.52223 7.75630 15.57258 -0.046693 0.065313 -0.002993 6.08306 2.05933 13.84855 -0.026302 0.008984 -0.084720 5.12747 2.80601 15.57258 -0.046693 0.065313 -0.002993 2.47782 7.00963 13.84855 -0.026302 0.008984 -0.084720 0.19850 7.14740 15.13093 -0.097277 -0.021969 -0.001725 0.24696 2.48058 14.55913 -0.053558 -0.027520 0.040713 3.80374 2.19710 15.13093 -0.097277 -0.021969 -0.001725 3.85219 7.43087 14.55913 -0.053558 -0.027520 0.040713 0.97598 1.17693 19.78885 -0.015171 0.027970 -0.059100 1.03998 7.06289 21.96448 0.013599 -0.018784 -0.079182 4.58121 6.12723 19.78885 -0.015171 0.027970 -0.059100 4.64522 2.11259 21.96448 0.013599 -0.018784 -0.079182 1.93961 0.02721 20.38146 -0.047296 0.064064 -0.057888 2.00355 8.12480 21.33956 -0.044030 0.023244 0.189371 5.54485 4.97750 20.38146 -0.047296 0.064064 -0.057888 5.60879 3.17451 21.33956 -0.044030 0.023244 0.189371 0.81365 4.77694 20.47709 0.039932 0.083691 0.002133 1.11985 2.91959 22.56585 0.048783 0.053529 -0.012207 4.41889 -0.17335 20.47709 0.039932 0.083691 0.002133 4.72509 7.86988 22.56585 0.048783 0.053529 -0.012207 1.73720 5.97847 19.90353 -0.036669 -0.029172 -0.010387 1.70815 1.89901 21.56555 -0.023839 -0.131333 -0.144773 5.34244 1.02817 19.90353 -0.036669 -0.029172 -0.010387 5.31339 6.84931 21.56555 -0.023839 -0.131333 -0.144773 2.44261 5.29009 23.68753 0.067057 0.001305 -0.038997 2.47960 3.04261 18.84988 0.052675 0.036539 0.117646 6.04785 0.33980 23.68753 0.067057 0.001305 -0.038997 6.08483 7.99291 18.84988 0.052675 0.036539 0.117646 0.32750 -0.12585 23.65331 0.007397 -0.041800 0.032899 0.46027 7.77749 18.99229 -0.016789 0.050921 0.021262 3.93273 4.82444 23.65331 0.007397 -0.041800 0.032899 4.06551 2.82719 18.99229 -0.016789 0.050921 0.021262 ----------------------------------------------------------------------------------- total drift: -0.004360 0.001867 -0.001150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3274526208 eV energy without entropy= -504.3072705025 energy(sigma->0) = -504.31736156 d Force = 0.7570524E-02[ 0.786E-03, 0.144E-01] d Energy = 0.7606217E-02-0.357E-04 d Force =-0.3478550E+01[-0.334E+01,-0.362E+01] d Ewald =-0.3478369E+01-0.181E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5293406E-02 (-0.5530424E+00) number of electron 319.9999991 magnetization augmentation part 24.2515440 magnetization free energy = -0.499181337373E+03 energy without entropy= -0.499161049498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1006259E-01 (-0.1131604E-01) number of electron 319.9999991 magnetization augmentation part 24.2559910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 1.0688 free energy = -0.499191399961E+03 energy without entropy= -0.499171603065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3766161E-03 (-0.2340981E-03) number of electron 319.9999991 magnetization augmentation part 24.2436611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 1.1878 0.7853 free energy = -0.499191023345E+03 energy without entropy= -0.499169791506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1476756E-02 (-0.2197624E-03) number of electron 319.9999991 magnetization augmentation part 24.2768694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 2.0578 0.9990 0.1975 free energy = -0.499192500101E+03 energy without entropy= -0.499177565563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1943041E-02 (-0.1343307E-03) number of electron 319.9999991 magnetization augmentation part 24.2507735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 2.2157 0.9209 0.9209 0.1918 free energy = -0.499190557060E+03 energy without entropy= -0.499170113464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1314139E-04 (-0.3890246E-04) number of electron 319.9999991 magnetization augmentation part 24.2533431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 2.2347 0.9304 0.9304 0.1915 0.4700 free energy = -0.499190570201E+03 energy without entropy= -0.499170431135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2500023E-04 (-0.6749774E-04) number of electron 319.9999991 magnetization augmentation part 24.2529503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 2.2601 1.0441 1.0441 0.7079 0.1915 0.1509 free energy = -0.499190595201E+03 energy without entropy= -0.499170433633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3337807E-04 (-0.3389091E-04) number of electron 319.9999991 magnetization augmentation part 24.2532240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 2.4350 1.2196 1.2196 0.8634 0.8634 0.1915 0.1430 free energy = -0.499190561823E+03 energy without entropy= -0.499170424311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8272946E-06 (-0.6910345E-06) number of electron 319.9999991 magnetization augmentation part 24.2532240 magnetization free energy = -0.499190562651E+03 energy without entropy= -0.499170438470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6067 2 -41.6067 3 -44.6682 4 -44.6682 5 -99.9010 6 -96.0547 7 -99.9010 8 -96.0549 9 -79.6362 10 -75.7649 11 -79.6362 12 -75.7652 13 -79.8563 14 -75.3950 15 -79.8563 16 -75.3947 17 -79.2476 18 -76.2026 19 -79.2476 20 -76.2027 21 -79.6382 22 -75.9814 23 -79.6382 24 -75.9811 25 -78.3651 26 -77.1089 27 -78.3651 28 -77.1088 29 -78.7269 30 -76.5479 31 -78.7269 32 -76.5479 33 -77.4270 34 -77.4827 35 -77.4270 36 -77.4827 37 -80.6741 38 -80.7186 39 -80.6741 40 -80.7186 41 -80.5062 42 -80.8717 43 -80.5062 44 -80.8717 45 -81.6696 46 -79.8581 47 -81.6696 48 -79.8581 49 -42.2731 50 -39.7228 51 -42.2731 52 -39.7228 53 -42.1065 54 -40.1472 55 -42.1065 56 -40.1472 57 -42.4802 58 -39.7284 59 -42.4801 60 -39.7284 61 -42.4904 62 -39.8332 63 -42.4904 64 -39.8332 65 -41.1241 66 -39.7772 67 -41.1241 68 -39.7773 69 -40.2737 70 -41.1989 71 -40.2737 72 -41.1990 73 -43.4015 74 -44.5192 75 -43.4015 76 -44.5192 77 -43.9895 78 -43.7361 79 -43.9895 80 -43.7361 81 -43.5965 82 -44.8906 83 -43.5965 84 -44.8906 85 -43.6338 86 -43.8945 87 -43.6338 88 -43.8945 89 -45.4944 90 -43.2668 91 -45.4944 92 -43.2668 93 -45.3661 94 -43.0437 95 -45.3661 96 -43.0437 E-fermi : -1.8801 XC(G=0): -4.3454 alpha+bet : -3.1374 Fermi energy: -1.8800868830 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3127 2.00000 2 -28.2971 2.00000 3 -26.3287 2.00000 4 -26.3199 2.00000 5 -25.6553 2.00000 6 -25.6085 2.00000 7 -25.4665 2.00000 8 -25.3925 2.00000 9 -25.2175 2.00000 10 -25.1172 2.00000 11 -25.0230 2.00000 12 -25.0123 2.00000 13 -24.5285 2.00000 14 -24.5277 2.00000 15 -24.4706 2.00000 16 -24.4517 2.00000 17 -24.1734 2.00000 18 -24.1646 2.00000 19 -24.1407 2.00000 20 -24.1202 2.00000 21 -23.9615 2.00000 22 -23.8968 2.00000 23 -23.4592 2.00000 24 -23.4427 2.00000 25 -23.1120 2.00000 26 -23.0963 2.00000 27 -22.1991 2.00000 28 -22.1842 2.00000 29 -21.8892 2.00000 30 -21.8827 2.00000 31 -21.6341 2.00000 32 -21.5496 2.00000 33 -21.2242 2.00000 34 -21.1352 2.00000 35 -20.3718 2.00000 36 -20.3416 2.00000 37 -20.3179 2.00000 38 -20.2819 2.00000 39 -20.1691 2.00000 40 -20.0825 2.00000 41 -14.6440 2.00000 42 -14.2731 2.00000 43 -14.1650 2.00000 44 -14.1465 2.00000 45 -13.6948 2.00000 46 -13.4751 2.00000 47 -13.2905 2.00000 48 -13.2648 2.00000 49 -13.1824 2.00000 50 -12.9074 2.00000 51 -12.8767 2.00000 52 -12.6827 2.00000 53 -12.6497 2.00000 54 -12.5214 2.00000 55 -11.8154 2.00000 56 -11.6847 2.00000 57 -11.6134 2.00000 58 -11.4698 2.00000 59 -11.4121 2.00000 60 -11.4109 2.00000 61 -11.2543 2.00000 62 -11.2352 2.00000 63 -11.1530 2.00000 64 -11.0403 2.00000 65 -10.8528 2.00000 66 -10.8256 2.00000 67 -10.5950 2.00000 68 -10.5806 2.00000 69 -10.4889 2.00000 70 -10.3991 2.00000 71 -10.1642 2.00000 72 -10.1189 2.00000 73 -10.0241 2.00000 74 -9.9989 2.00000 75 -9.9595 2.00000 76 -9.9571 2.00000 77 -9.9211 2.00000 78 -9.7959 2.00000 79 -9.6207 2.00000 80 -9.6114 2.00000 81 -9.6025 2.00000 82 -9.4926 2.00000 83 -9.4646 2.00000 84 -9.4163 2.00000 85 -9.1650 2.00000 86 -8.6971 2.00000 87 -8.6779 2.00000 88 -8.5180 2.00000 89 -8.4931 2.00000 90 -8.4138 2.00000 91 -8.3730 2.00000 92 -8.3087 2.00000 93 -8.2552 2.00000 94 -8.1936 2.00000 95 -8.1868 2.00000 96 -8.1629 2.00000 97 -8.1004 2.00000 98 -8.0395 2.00000 99 -7.9719 2.00000 100 -7.8623 2.00000 101 -7.8358 2.00000 102 -7.7743 2.00000 103 -7.7685 2.00000 104 -7.7201 2.00000 105 -7.7175 2.00000 106 -7.6966 2.00000 107 -7.6284 2.00000 108 -7.6129 2.00000 109 -7.6086 2.00000 110 -7.5673 2.00000 111 -7.5286 2.00000 112 -7.5098 2.00000 113 -7.4091 2.00000 114 -7.2518 2.00000 115 -7.1014 2.00000 116 -6.9447 2.00000 117 -6.8689 2.00000 118 -6.8387 2.00000 119 -6.7398 2.00000 120 -6.7186 2.00000 121 -6.6735 2.00000 122 -6.6719 2.00000 123 -6.5395 2.00000 124 -6.4289 2.00000 125 -6.3435 2.00000 126 -6.1492 2.00000 127 -6.0520 2.00000 128 -6.0393 2.00000 129 -5.9486 2.00000 130 -5.9323 2.00000 131 -5.8853 2.00000 132 -5.8224 2.00000 133 -5.5596 2.00000 134 -5.5259 2.00000 135 -5.2463 2.00000 136 -5.2350 2.00000 137 -4.9966 2.00000 138 -4.9438 2.00000 139 -4.8492 2.00000 140 -4.7197 2.00000 141 -4.6200 2.00000 142 -4.4458 2.00000 143 -4.4347 2.00000 144 -4.3686 2.00000 145 -4.2512 2.00000 146 -4.2149 2.00000 147 -3.9761 2.00000 148 -3.9393 2.00000 149 -3.8148 2.00000 150 -3.8132 2.00000 151 -3.7195 2.00000 152 -3.7185 2.00000 153 -3.4682 2.00000 154 -3.4130 2.00000 155 -2.5160 2.00000 156 -2.4291 2.00000 157 -2.2344 2.00000 158 -2.1601 2.00000 159 -1.9474 1.94306 160 -1.9187 1.72492 161 -1.8984 1.39637 162 -0.7923 0.00000 163 -0.0601 0.00000 164 0.0267 0.00000 165 0.7092 0.00000 166 0.9634 0.00000 167 1.2821 0.00000 168 1.5668 0.00000 169 1.6537 0.00000 170 1.6756 0.00000 171 1.9824 0.00000 172 2.0165 0.00000 173 2.2587 0.00000 174 2.3946 0.00000 175 2.4561 0.00000 176 2.6862 0.00000 177 2.7031 0.00000 178 2.7938 0.00000 179 2.9184 0.00000 180 3.0139 0.00000 181 3.0150 0.00000 182 3.0879 0.00000 183 3.1121 0.00000 184 3.2552 0.00000 185 3.3441 0.00000 186 3.3879 0.00000 187 3.5996 0.00000 188 3.6024 0.00000 189 3.6975 0.00000 190 3.7670 0.00000 191 3.7948 0.00000 192 3.8568 0.00000 193 3.9900 0.00000 194 4.0116 0.00000 195 4.1713 0.00000 196 4.2219 0.00000 197 4.2569 0.00000 198 4.3419 0.00000 199 4.4450 0.00000 200 4.4977 0.00000 201 4.5153 0.00000 202 4.7783 0.00000 203 4.8364 0.00000 204 4.8394 0.00000 205 4.8481 0.00000 206 4.8967 0.00000 207 5.1243 0.00000 208 5.1624 0.00000 209 5.2540 0.00000 210 5.3119 0.00000 211 5.3532 0.00000 212 5.3573 0.00000 213 5.3749 0.00000 214 5.5045 0.00000 215 5.5540 0.00000 216 5.5698 0.00000 217 5.6344 0.00000 218 5.6630 0.00000 219 5.7146 0.00000 220 5.7734 0.00000 221 5.7813 0.00000 222 5.7969 0.00000 223 5.8596 0.00000 224 5.8725 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3067 2.00000 2 -28.2988 2.00000 3 -26.3263 2.00000 4 -26.3219 2.00000 5 -25.6458 2.00000 6 -25.6233 2.00000 7 -25.4434 2.00000 8 -25.4081 2.00000 9 -25.1969 2.00000 10 -25.1421 2.00000 11 -25.0342 2.00000 12 -25.0273 2.00000 13 -24.5730 2.00000 14 -24.5659 2.00000 15 -24.4651 2.00000 16 -24.4557 2.00000 17 -24.2319 2.00000 18 -24.2249 2.00000 19 -24.0372 2.00000 20 -24.0162 2.00000 21 -23.9319 2.00000 22 -23.8853 2.00000 23 -23.4585 2.00000 24 -23.4501 2.00000 25 -23.1066 2.00000 26 -23.0985 2.00000 27 -22.1930 2.00000 28 -22.1849 2.00000 29 -21.9114 2.00000 30 -21.9063 2.00000 31 -21.5942 2.00000 32 -21.5509 2.00000 33 -21.1994 2.00000 34 -21.1578 2.00000 35 -20.3533 2.00000 36 -20.3385 2.00000 37 -20.3266 2.00000 38 -20.3086 2.00000 39 -20.1410 2.00000 40 -20.0979 2.00000 41 -14.6363 2.00000 42 -14.4787 2.00000 43 -14.1610 2.00000 44 -14.1518 2.00000 45 -13.6696 2.00000 46 -13.5578 2.00000 47 -13.2834 2.00000 48 -13.2247 2.00000 49 -13.1172 2.00000 50 -13.0147 2.00000 51 -12.9032 2.00000 52 -12.8458 2.00000 53 -12.5175 2.00000 54 -12.4597 2.00000 55 -11.7837 2.00000 56 -11.7755 2.00000 57 -11.4617 2.00000 58 -11.4459 2.00000 59 -11.3603 2.00000 60 -11.3255 2.00000 61 -11.1924 2.00000 62 -11.1603 2.00000 63 -11.0336 2.00000 64 -11.0201 2.00000 65 -10.8294 2.00000 66 -10.7389 2.00000 67 -10.7095 2.00000 68 -10.6222 2.00000 69 -10.5229 2.00000 70 -10.4679 2.00000 71 -10.1777 2.00000 72 -10.0945 2.00000 73 -9.9820 2.00000 74 -9.9808 2.00000 75 -9.9424 2.00000 76 -9.8944 2.00000 77 -9.8395 2.00000 78 -9.8082 2.00000 79 -9.7249 2.00000 80 -9.6472 2.00000 81 -9.5843 2.00000 82 -9.5030 2.00000 83 -9.4454 2.00000 84 -9.3824 2.00000 85 -9.1346 2.00000 86 -8.8573 2.00000 87 -8.6364 2.00000 88 -8.5246 2.00000 89 -8.5024 2.00000 90 -8.4013 2.00000 91 -8.3942 2.00000 92 -8.3468 2.00000 93 -8.2406 2.00000 94 -8.1998 2.00000 95 -8.1148 2.00000 96 -8.1107 2.00000 97 -8.0626 2.00000 98 -8.0079 2.00000 99 -7.9976 2.00000 100 -7.9706 2.00000 101 -7.9024 2.00000 102 -7.8956 2.00000 103 -7.8029 2.00000 104 -7.7855 2.00000 105 -7.7248 2.00000 106 -7.6613 2.00000 107 -7.6143 2.00000 108 -7.5849 2.00000 109 -7.5802 2.00000 110 -7.5276 2.00000 111 -7.4977 2.00000 112 -7.4864 2.00000 113 -7.4599 2.00000 114 -7.3613 2.00000 115 -7.0241 2.00000 116 -6.9774 2.00000 117 -6.8424 2.00000 118 -6.8341 2.00000 119 -6.7380 2.00000 120 -6.7113 2.00000 121 -6.7046 2.00000 122 -6.6755 2.00000 123 -6.4156 2.00000 124 -6.4003 2.00000 125 -6.2797 2.00000 126 -6.1977 2.00000 127 -6.1425 2.00000 128 -6.0807 2.00000 129 -5.9548 2.00000 130 -5.9454 2.00000 131 -5.9143 2.00000 132 -5.9135 2.00000 133 -5.5932 2.00000 134 -5.5575 2.00000 135 -5.2339 2.00000 136 -5.2189 2.00000 137 -5.0150 2.00000 138 -4.9841 2.00000 139 -4.8508 2.00000 140 -4.8024 2.00000 141 -4.5597 2.00000 142 -4.4843 2.00000 143 -4.3778 2.00000 144 -4.3387 2.00000 145 -4.2676 2.00000 146 -4.2640 2.00000 147 -3.9630 2.00000 148 -3.9560 2.00000 149 -3.8095 2.00000 150 -3.7993 2.00000 151 -3.7324 2.00000 152 -3.7282 2.00000 153 -3.4450 2.00000 154 -3.4157 2.00000 155 -2.4870 2.00000 156 -2.4447 2.00000 157 -2.2122 2.00000 158 -2.1762 2.00000 159 -1.9460 1.93767 160 -1.9315 1.85386 161 -1.5412 0.00000 162 -0.7790 0.00000 163 -0.1466 0.00000 164 0.2416 0.00000 165 0.4171 0.00000 166 0.6645 0.00000 167 1.1432 0.00000 168 1.3479 0.00000 169 1.4564 0.00000 170 1.9638 0.00000 171 2.0103 0.00000 172 2.2630 0.00000 173 2.3247 0.00000 174 2.5187 0.00000 175 2.5954 0.00000 176 2.6408 0.00000 177 2.7474 0.00000 178 2.8201 0.00000 179 3.0196 0.00000 180 3.0311 0.00000 181 3.1014 0.00000 182 3.2101 0.00000 183 3.2218 0.00000 184 3.2509 0.00000 185 3.3750 0.00000 186 3.4393 0.00000 187 3.4678 0.00000 188 3.6396 0.00000 189 3.7027 0.00000 190 3.7692 0.00000 191 3.8020 0.00000 192 3.8109 0.00000 193 4.0286 0.00000 194 4.0487 0.00000 195 4.1523 0.00000 196 4.3196 0.00000 197 4.3612 0.00000 198 4.4086 0.00000 199 4.4797 0.00000 200 4.5647 0.00000 201 4.5915 0.00000 202 4.6066 0.00000 203 4.7227 0.00000 204 4.7561 0.00000 205 4.8084 0.00000 206 4.9600 0.00000 207 5.0271 0.00000 208 5.0919 0.00000 209 5.1091 0.00000 210 5.2396 0.00000 211 5.3337 0.00000 212 5.3935 0.00000 213 5.4234 0.00000 214 5.4501 0.00000 215 5.4672 0.00000 216 5.5413 0.00000 217 5.6410 0.00000 218 5.6611 0.00000 219 5.7069 0.00000 220 5.7182 0.00000 221 5.8449 0.00000 222 5.8666 0.00000 223 5.9557 0.00000 224 5.9698 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3049 2.00000 2 -28.3049 2.00000 3 -26.3243 2.00000 4 -26.3243 2.00000 5 -25.6337 2.00000 6 -25.6337 2.00000 7 -25.4379 2.00000 8 -25.4379 2.00000 9 -25.1398 2.00000 10 -25.1398 2.00000 11 -25.0367 2.00000 12 -25.0367 2.00000 13 -24.5280 2.00000 14 -24.5280 2.00000 15 -24.4612 2.00000 16 -24.4611 2.00000 17 -24.1724 2.00000 18 -24.1724 2.00000 19 -24.1282 2.00000 20 -24.1282 2.00000 21 -23.9256 2.00000 22 -23.9256 2.00000 23 -23.4514 2.00000 24 -23.4513 2.00000 25 -23.1046 2.00000 26 -23.1046 2.00000 27 -22.1922 2.00000 28 -22.1922 2.00000 29 -21.8862 2.00000 30 -21.8861 2.00000 31 -21.5907 2.00000 32 -21.5907 2.00000 33 -21.1833 2.00000 34 -21.1833 2.00000 35 -20.3528 2.00000 36 -20.3527 2.00000 37 -20.3000 2.00000 38 -20.3000 2.00000 39 -20.1263 2.00000 40 -20.1263 2.00000 41 -14.5026 2.00000 42 -14.5026 2.00000 43 -14.1564 2.00000 44 -14.1564 2.00000 45 -13.4837 2.00000 46 -13.4837 2.00000 47 -13.2797 2.00000 48 -13.2797 2.00000 49 -13.0856 2.00000 50 -13.0856 2.00000 51 -12.8347 2.00000 52 -12.8347 2.00000 53 -12.5853 2.00000 54 -12.5853 2.00000 55 -11.6625 2.00000 56 -11.6625 2.00000 57 -11.5637 2.00000 58 -11.5637 2.00000 59 -11.4500 2.00000 60 -11.4500 2.00000 61 -11.2383 2.00000 62 -11.2383 2.00000 63 -11.0519 2.00000 64 -11.0519 2.00000 65 -10.7760 2.00000 66 -10.7759 2.00000 67 -10.6527 2.00000 68 -10.6527 2.00000 69 -10.5700 2.00000 70 -10.5700 2.00000 71 -10.1174 2.00000 72 -10.1174 2.00000 73 -10.0233 2.00000 74 -10.0233 2.00000 75 -9.9367 2.00000 76 -9.9367 2.00000 77 -9.6958 2.00000 78 -9.6958 2.00000 79 -9.6343 2.00000 80 -9.6343 2.00000 81 -9.6189 2.00000 82 -9.6189 2.00000 83 -9.4617 2.00000 84 -9.4617 2.00000 85 -8.9991 2.00000 86 -8.9991 2.00000 87 -8.5596 2.00000 88 -8.5596 2.00000 89 -8.4264 2.00000 90 -8.4264 2.00000 91 -8.3178 2.00000 92 -8.3178 2.00000 93 -8.2730 2.00000 94 -8.2730 2.00000 95 -8.1397 2.00000 96 -8.1397 2.00000 97 -8.0517 2.00000 98 -8.0517 2.00000 99 -7.9368 2.00000 100 -7.9368 2.00000 101 -7.8231 2.00000 102 -7.8231 2.00000 103 -7.7174 2.00000 104 -7.7174 2.00000 105 -7.6468 2.00000 106 -7.6468 2.00000 107 -7.6160 2.00000 108 -7.6160 2.00000 109 -7.5872 2.00000 110 -7.5872 2.00000 111 -7.5412 2.00000 112 -7.5412 2.00000 113 -7.3692 2.00000 114 -7.3692 2.00000 115 -7.0795 2.00000 116 -7.0795 2.00000 117 -6.8653 2.00000 118 -6.8653 2.00000 119 -6.7412 2.00000 120 -6.7412 2.00000 121 -6.6668 2.00000 122 -6.6668 2.00000 123 -6.4546 2.00000 124 -6.4546 2.00000 125 -6.1764 2.00000 126 -6.1764 2.00000 127 -6.0924 2.00000 128 -6.0924 2.00000 129 -5.9430 2.00000 130 -5.9430 2.00000 131 -5.8521 2.00000 132 -5.8521 2.00000 133 -5.5346 2.00000 134 -5.5346 2.00000 135 -5.2534 2.00000 136 -5.2534 2.00000 137 -4.9668 2.00000 138 -4.9668 2.00000 139 -4.7617 2.00000 140 -4.7617 2.00000 141 -4.5299 2.00000 142 -4.5299 2.00000 143 -4.4010 2.00000 144 -4.4010 2.00000 145 -4.2649 2.00000 146 -4.2649 2.00000 147 -3.9548 2.00000 148 -3.9548 2.00000 149 -3.7943 2.00000 150 -3.7942 2.00000 151 -3.7418 2.00000 152 -3.7418 2.00000 153 -3.4373 2.00000 154 -3.4373 2.00000 155 -2.4688 2.00000 156 -2.4688 2.00000 157 -2.1965 2.00000 158 -2.1965 2.00000 159 -1.9358 1.88463 160 -1.9357 1.88420 161 -1.5046 0.00000 162 -1.5046 0.00000 163 0.3451 0.00000 164 0.3451 0.00000 165 0.8768 0.00000 166 0.8768 0.00000 167 1.2566 0.00000 168 1.2566 0.00000 169 1.4911 0.00000 170 1.4911 0.00000 171 1.8650 0.00000 172 1.8650 0.00000 173 2.3740 0.00000 174 2.3740 0.00000 175 2.6111 0.00000 176 2.6112 0.00000 177 2.7942 0.00000 178 2.7942 0.00000 179 2.9959 0.00000 180 2.9959 0.00000 181 3.1130 0.00000 182 3.1130 0.00000 183 3.1800 0.00000 184 3.1800 0.00000 185 3.4188 0.00000 186 3.4188 0.00000 187 3.5758 0.00000 188 3.5758 0.00000 189 3.7288 0.00000 190 3.7288 0.00000 191 3.8682 0.00000 192 3.8683 0.00000 193 4.1308 0.00000 194 4.1308 0.00000 195 4.2824 0.00000 196 4.2824 0.00000 197 4.3435 0.00000 198 4.3435 0.00000 199 4.4458 0.00000 200 4.4458 0.00000 201 4.6563 0.00000 202 4.6564 0.00000 203 4.7847 0.00000 204 4.7848 0.00000 205 4.8448 0.00000 206 4.8448 0.00000 207 4.9938 0.00000 208 4.9938 0.00000 209 5.1364 0.00000 210 5.1364 0.00000 211 5.2351 0.00000 212 5.2351 0.00000 213 5.3890 0.00000 214 5.3891 0.00000 215 5.5073 0.00000 216 5.5074 0.00000 217 5.5941 0.00000 218 5.5942 0.00000 219 5.6777 0.00000 220 5.6777 0.00000 221 5.7857 0.00000 222 5.7857 0.00000 223 5.8951 0.00000 224 5.8952 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3036 2.00000 2 -28.3019 2.00000 3 -26.3248 2.00000 4 -26.3233 2.00000 5 -25.6520 2.00000 6 -25.6099 2.00000 7 -25.4550 2.00000 8 -25.4269 2.00000 9 -25.1483 2.00000 10 -25.1232 2.00000 11 -25.0782 2.00000 12 -25.0234 2.00000 13 -24.5797 2.00000 14 -24.5668 2.00000 15 -24.4607 2.00000 16 -24.4602 2.00000 17 -24.2296 2.00000 18 -24.2265 2.00000 19 -24.0452 2.00000 20 -24.0004 2.00000 21 -23.9370 2.00000 22 -23.8853 2.00000 23 -23.4559 2.00000 24 -23.4525 2.00000 25 -23.1094 2.00000 26 -23.0959 2.00000 27 -22.1906 2.00000 28 -22.1878 2.00000 29 -21.9160 2.00000 30 -21.9045 2.00000 31 -21.5880 2.00000 32 -21.5483 2.00000 33 -21.2141 2.00000 34 -21.1486 2.00000 35 -20.3539 2.00000 36 -20.3431 2.00000 37 -20.3251 2.00000 38 -20.3048 2.00000 39 -20.1455 2.00000 40 -20.0938 2.00000 41 -14.6139 2.00000 42 -14.5189 2.00000 43 -14.1629 2.00000 44 -14.1518 2.00000 45 -13.6775 2.00000 46 -13.3569 2.00000 47 -13.3410 2.00000 48 -13.2836 2.00000 49 -13.1405 2.00000 50 -13.0596 2.00000 51 -12.8984 2.00000 52 -12.8573 2.00000 53 -12.5354 2.00000 54 -12.4857 2.00000 55 -11.7229 2.00000 56 -11.6099 2.00000 57 -11.5402 2.00000 58 -11.5039 2.00000 59 -11.4307 2.00000 60 -11.3059 2.00000 61 -11.2014 2.00000 62 -11.1659 2.00000 63 -11.0112 2.00000 64 -10.9783 2.00000 65 -10.8313 2.00000 66 -10.7366 2.00000 67 -10.7125 2.00000 68 -10.6207 2.00000 69 -10.5718 2.00000 70 -10.4855 2.00000 71 -10.1172 2.00000 72 -10.0744 2.00000 73 -10.0071 2.00000 74 -9.9840 2.00000 75 -9.9326 2.00000 76 -9.8928 2.00000 77 -9.8546 2.00000 78 -9.7755 2.00000 79 -9.7296 2.00000 80 -9.6337 2.00000 81 -9.5633 2.00000 82 -9.5390 2.00000 83 -9.4433 2.00000 84 -9.3824 2.00000 85 -9.0622 2.00000 86 -9.0553 2.00000 87 -8.6289 2.00000 88 -8.5477 2.00000 89 -8.4374 2.00000 90 -8.4351 2.00000 91 -8.4199 2.00000 92 -8.3487 2.00000 93 -8.2413 2.00000 94 -8.1831 2.00000 95 -8.1497 2.00000 96 -8.0905 2.00000 97 -8.0439 2.00000 98 -8.0321 2.00000 99 -8.0017 2.00000 100 -7.9443 2.00000 101 -7.8665 2.00000 102 -7.8082 2.00000 103 -7.7497 2.00000 104 -7.7310 2.00000 105 -7.6786 2.00000 106 -7.6774 2.00000 107 -7.6245 2.00000 108 -7.6168 2.00000 109 -7.5764 2.00000 110 -7.5463 2.00000 111 -7.4964 2.00000 112 -7.4843 2.00000 113 -7.4098 2.00000 114 -7.4043 2.00000 115 -7.1286 2.00000 116 -7.0577 2.00000 117 -6.9084 2.00000 118 -6.8094 2.00000 119 -6.7380 2.00000 120 -6.7322 2.00000 121 -6.6751 2.00000 122 -6.6073 2.00000 123 -6.4563 2.00000 124 -6.3241 2.00000 125 -6.2481 2.00000 126 -6.2001 2.00000 127 -6.1757 2.00000 128 -6.1262 2.00000 129 -5.9519 2.00000 130 -5.9442 2.00000 131 -5.9151 2.00000 132 -5.9127 2.00000 133 -5.6253 2.00000 134 -5.5045 2.00000 135 -5.2326 2.00000 136 -5.2109 2.00000 137 -5.0188 2.00000 138 -4.9707 2.00000 139 -4.8640 2.00000 140 -4.7867 2.00000 141 -4.5325 2.00000 142 -4.5165 2.00000 143 -4.4009 2.00000 144 -4.3401 2.00000 145 -4.2694 2.00000 146 -4.2460 2.00000 147 -3.9663 2.00000 148 -3.9464 2.00000 149 -3.8293 2.00000 150 -3.7871 2.00000 151 -3.7601 2.00000 152 -3.7139 2.00000 153 -3.4303 2.00000 154 -3.4225 2.00000 155 -2.5010 2.00000 156 -2.4405 2.00000 157 -2.2098 2.00000 158 -2.1701 2.00000 159 -1.9404 1.91211 160 -1.9350 1.87978 161 -1.2047 0.00000 162 -1.2012 0.00000 163 -0.1996 0.00000 164 -0.0231 0.00000 165 0.7271 0.00000 166 0.8523 0.00000 167 1.2039 0.00000 168 1.6088 0.00000 169 1.6780 0.00000 170 1.7172 0.00000 171 1.9170 0.00000 172 1.9537 0.00000 173 2.4532 0.00000 174 2.5029 0.00000 175 2.5694 0.00000 176 2.6741 0.00000 177 2.7103 0.00000 178 2.8218 0.00000 179 2.9303 0.00000 180 2.9884 0.00000 181 3.1627 0.00000 182 3.2145 0.00000 183 3.2478 0.00000 184 3.2587 0.00000 185 3.3248 0.00000 186 3.3455 0.00000 187 3.5024 0.00000 188 3.5609 0.00000 189 3.6132 0.00000 190 3.7350 0.00000 191 3.8504 0.00000 192 3.8510 0.00000 193 3.9609 0.00000 194 4.0384 0.00000 195 4.2223 0.00000 196 4.2277 0.00000 197 4.3246 0.00000 198 4.3585 0.00000 199 4.4436 0.00000 200 4.5198 0.00000 201 4.6819 0.00000 202 4.7022 0.00000 203 4.8261 0.00000 204 4.8449 0.00000 205 4.9045 0.00000 206 4.9731 0.00000 207 5.0663 0.00000 208 5.0799 0.00000 209 5.1712 0.00000 210 5.1831 0.00000 211 5.2880 0.00000 212 5.3351 0.00000 213 5.4332 0.00000 214 5.4873 0.00000 215 5.5156 0.00000 216 5.5695 0.00000 217 5.5774 0.00000 218 5.6074 0.00000 219 5.6739 0.00000 220 5.7452 0.00000 221 5.7582 0.00000 222 5.8348 0.00000 223 5.8543 0.00000 224 5.9599 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.006 -0.004 9.683 30.963 0.001 0.011 -0.008 0.002 0.023 -0.017 0.000 0.001 6.910 0.001 -0.000 10.344 0.001 -0.001 0.002 0.011 0.001 6.910 0.001 0.001 10.345 0.002 -0.002 -0.008 -0.000 0.001 6.910 -0.001 0.002 10.343 0.001 0.002 10.344 0.001 -0.001 14.563 0.002 -0.001 0.006 0.023 0.001 10.345 0.002 0.002 14.565 0.003 -0.004 -0.017 -0.001 0.002 10.343 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.006 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 -0.002 -0.041 0.026 0.000 0.005 -0.004 0.006 0.004 -0.008 -0.017 0.014 -0.041 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.095 0.001 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 -0.000 -0.008 -0.041 0.001 0.001 0.096 -0.010 -0.000 -0.010 0.001 -0.002 0.002 -0.001 0.020 -0.010 0.026 -0.001 0.003 -0.010 0.111 -0.000 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.002 0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.006 -0.001 -0.001 -0.002 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.004 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.003 0.011 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.008 -0.017 0.001 -0.000 0.020 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.006 0.014 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289630 Edisp (eV): -5.15150 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78089.38062 78031.94885-84648.15901 -165.79495 603.32253 39.43701 Hartree 82836.64225 83009.34685-77102.72758 -52.73474 289.70378 45.47651 E(xc) -1468.77568 -1470.25261 -1471.69091 -0.64920 1.66549 -0.05906 Local ************************157425.62014 188.91933 -817.14273 -91.06909 n-local -843.55322 -837.94118 -853.03606 -1.49559 2.74315 0.82269 augment 205.02687 212.96996 217.30600 1.89359 -5.05102 0.50030 Kinetic 6038.40655 6139.23722 6220.25755 28.95019 -75.64879 6.06023 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69458 -6.78713 -5.77742 0.04058 0.11588 -0.05587 ------------------------------------------------------------------------------------- Total 0.85213 -5.70509 -5.46865 -0.87080 -0.29170 1.11273 in kB 0.73556 -4.92464 -4.72055 -0.75168 -0.25179 0.96051 external pressure = -2.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.443E+01 -.332E+01 0.149E+03 -.352E+01 0.320E+01 -.150E+03 -.913E+00 0.663E-01 0.138E+01 -.182E-03 -.152E-03 0.156E-02 0.443E+01 -.332E+01 0.149E+03 -.352E+01 0.320E+01 -.150E+03 -.913E+00 0.663E-01 0.138E+01 -.234E-03 0.169E-03 0.160E-02 0.511E+01 -.309E+01 -.277E+03 -.516E+01 0.258E+01 0.275E+03 0.584E-02 0.483E+00 0.130E+01 0.191E-03 0.601E-04 0.279E-02 0.511E+01 -.309E+01 -.277E+03 -.516E+01 0.258E+01 0.275E+03 0.584E-02 0.483E+00 0.130E+01 0.191E-03 0.660E-04 0.279E-02 0.447E+00 -.113E+02 -.280E+03 -.616E+00 0.135E+02 0.275E+03 0.192E+00 -.220E+01 0.481E+01 -.340E-03 -.354E-03 0.101E-01 0.202E+01 0.723E+01 0.989E+03 -.343E+01 -.924E+01 -.995E+03 0.145E+01 0.203E+01 0.607E+01 -.285E-03 0.285E-02 0.302E-02 0.447E+00 -.113E+02 -.280E+03 -.616E+00 0.135E+02 0.275E+03 0.192E+00 -.220E+01 0.481E+01 -.333E-03 -.317E-03 0.101E-01 0.202E+01 0.723E+01 0.989E+03 -.343E+01 -.924E+01 -.995E+03 0.145E+01 0.203E+01 0.607E+01 -.166E-03 0.345E-02 0.295E-03 -.184E+03 0.110E+03 -.200E+03 0.219E+03 -.131E+03 0.191E+03 -.353E+02 0.217E+02 0.837E+01 -.102E-03 0.182E-02 0.650E-02 0.206E+03 -.171E+03 0.109E+04 -.237E+03 0.202E+03 -.110E+04 0.310E+02 -.305E+02 0.135E+02 0.589E-03 -.306E-03 -.151E-02 -.184E+03 0.110E+03 -.200E+03 0.219E+03 -.131E+03 0.191E+03 -.353E+02 0.217E+02 0.837E+01 -.962E-04 0.182E-02 0.643E-02 0.206E+03 -.171E+03 0.109E+04 -.237E+03 0.202E+03 -.110E+04 0.310E+02 -.305E+02 0.135E+02 -.887E-03 0.173E-02 -.130E-02 -.238E+02 -.819E+02 -.840E+03 0.265E+02 0.925E+02 0.874E+03 -.271E+01 -.105E+02 -.337E+02 0.294E-02 0.328E-02 0.125E-01 0.285E+01 0.216E+03 0.127E+04 -.390E+01 -.254E+03 -.131E+04 0.108E+01 0.380E+02 0.378E+02 0.877E-03 -.496E-02 -.526E-02 -.238E+02 -.819E+02 -.840E+03 0.265E+02 0.925E+02 0.874E+03 -.271E+01 -.105E+02 -.337E+02 0.295E-02 0.331E-02 0.125E-01 0.285E+01 0.216E+03 0.127E+04 -.390E+01 -.254E+03 -.131E+04 0.108E+01 0.380E+02 0.378E+02 0.848E-03 -.261E-02 -.468E-02 -.524E+01 -.201E+03 0.555E+02 0.655E+01 0.241E+03 -.863E+02 -.136E+01 -.398E+02 0.307E+02 -.133E-02 0.354E-03 0.967E-02 0.514E+02 0.113E+03 0.502E+03 -.571E+02 -.127E+03 -.472E+03 0.565E+01 0.139E+02 -.300E+02 -.161E-02 -.194E-02 0.775E-02 -.524E+01 -.201E+03 0.555E+02 0.655E+01 0.241E+03 -.863E+02 -.136E+01 -.398E+02 0.307E+02 -.132E-02 0.481E-03 0.970E-02 0.514E+02 0.113E+03 0.502E+03 -.571E+02 -.127E+03 -.472E+03 0.565E+01 0.139E+02 -.300E+02 -.124E-02 -.285E-03 0.522E-02 0.176E+03 0.132E+03 -.209E+03 -.208E+03 -.158E+03 0.201E+03 0.322E+02 0.263E+02 0.841E+01 0.130E-02 0.333E-02 0.129E-01 -.251E+03 -.902E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.179E+02 0.598E+01 0.235E-02 -.169E-03 0.206E-02 0.176E+03 0.132E+03 -.209E+03 -.208E+03 -.158E+03 0.201E+03 0.322E+02 0.263E+02 0.841E+01 0.132E-02 0.333E-02 0.130E-01 -.251E+03 -.902E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.179E+02 0.598E+01 0.599E-03 -.126E-02 0.142E-02 -.242E+02 -.228E+02 0.239E+03 0.168E+02 0.259E+02 -.279E+03 0.732E+01 -.314E+01 0.397E+02 -.397E-04 -.333E-02 0.627E-02 0.246E+02 0.350E+02 0.566E+03 -.173E+02 -.449E+02 -.539E+03 -.728E+01 0.996E+01 -.273E+02 0.373E-02 -.166E-02 0.155E-02 -.242E+02 -.228E+02 0.239E+03 0.168E+02 0.259E+02 -.279E+03 0.732E+01 -.314E+01 0.397E+02 0.416E-04 -.302E-02 0.611E-02 0.246E+02 0.350E+02 0.566E+03 -.173E+02 -.449E+02 -.539E+03 -.728E+01 0.996E+01 -.273E+02 0.274E-02 -.279E-04 0.218E-02 -.301E+02 0.402E+02 0.699E+02 0.678E+02 -.593E+02 -.633E+02 -.377E+02 0.191E+02 -.669E+01 -.158E-02 -.417E-05 0.762E-02 0.565E+02 -.542E+02 0.790E+03 -.824E+02 0.674E+02 -.783E+03 0.259E+02 -.132E+02 -.661E+01 -.124E-03 0.503E-02 0.349E-02 -.301E+02 0.402E+02 0.699E+02 0.678E+02 -.593E+02 -.633E+02 -.377E+02 0.191E+02 -.669E+01 -.155E-02 -.279E-03 0.764E-02 0.565E+02 -.542E+02 0.790E+03 -.824E+02 0.674E+02 -.783E+03 0.259E+02 -.132E+02 -.661E+01 -.817E-03 0.258E-02 0.364E-02 0.406E+02 -.220E+02 0.206E+03 -.611E+02 0.400E+02 -.179E+03 0.206E+02 -.180E+02 -.267E+02 0.439E-03 -.783E-03 0.795E-02 -.475E+02 -.704E+01 0.493E+03 0.329E+02 -.825E+01 -.467E+03 0.146E+02 0.152E+02 -.254E+02 0.649E-03 -.166E-03 0.493E-02 0.406E+02 -.220E+02 0.206E+03 -.611E+02 0.400E+02 -.179E+03 0.206E+02 -.180E+02 -.267E+02 0.461E-03 -.626E-03 0.897E-02 -.475E+02 -.704E+01 0.493E+03 0.329E+02 -.825E+01 -.467E+03 0.146E+02 0.152E+02 -.254E+02 0.718E-04 0.860E-04 0.383E-02 0.804E+01 -.476E+00 -.748E+03 -.256E+02 0.294E+01 0.775E+03 0.176E+02 -.247E+01 -.269E+02 -.362E-03 -.169E-03 0.810E-02 0.945E+00 -.155E+01 -.107E+04 -.127E+02 0.292E+02 0.109E+04 0.118E+02 -.276E+02 -.232E+02 0.181E-02 -.560E-02 0.329E-02 0.804E+01 -.476E+00 -.748E+03 -.256E+02 0.294E+01 0.775E+03 0.176E+02 -.247E+01 -.269E+02 -.361E-03 -.143E-03 0.808E-02 0.945E+00 -.155E+01 -.107E+04 -.127E+02 0.292E+02 0.109E+04 0.118E+02 -.276E+02 -.232E+02 0.181E-02 -.560E-02 0.330E-02 0.454E+01 -.641E+01 -.788E+03 0.987E+01 0.916E+01 0.816E+03 -.144E+02 -.279E+01 -.288E+02 -.224E-02 -.132E-02 0.140E-01 -.312E+02 0.646E+01 -.105E+04 0.672E+02 0.513E+01 0.105E+04 -.361E+02 -.116E+02 -.438E+01 -.112E-03 0.422E-02 0.100E-01 0.454E+01 -.641E+01 -.788E+03 0.987E+01 0.916E+01 0.816E+03 -.144E+02 -.279E+01 -.288E+02 -.224E-02 -.134E-02 0.140E-01 -.312E+02 0.646E+01 -.105E+04 0.672E+02 0.513E+01 0.105E+04 -.361E+02 -.116E+02 -.438E+01 -.111E-03 0.422E-02 0.100E-01 0.415E+01 -.476E+02 -.108E+04 0.334E+00 0.642E+02 0.104E+04 -.444E+01 -.167E+02 0.386E+02 0.547E-02 -.397E-02 0.633E-02 0.103E+02 0.131E+01 -.452E+03 -.114E+02 0.292E+01 0.481E+03 0.103E+01 -.417E+01 -.293E+02 -.222E-02 0.115E-02 0.738E-02 0.415E+01 -.476E+02 -.108E+04 0.334E+00 0.642E+02 0.104E+04 -.444E+01 -.167E+02 0.386E+02 0.547E-02 -.397E-02 0.633E-02 0.103E+02 0.131E+01 -.452E+03 -.114E+02 0.292E+01 0.481E+03 0.103E+01 -.417E+01 -.293E+02 -.222E-02 0.112E-02 0.733E-02 0.126E+02 -.428E+02 -.293E+02 -.150E+02 0.481E+02 0.351E+02 0.242E+01 -.524E+01 -.584E+01 -.558E-04 0.183E-03 0.177E-02 0.322E+01 0.186E+02 0.174E+03 -.134E+01 -.217E+02 -.179E+03 -.183E+01 0.315E+01 0.519E+01 -.539E-04 -.233E-04 0.459E-03 0.126E+02 -.428E+02 -.293E+02 -.150E+02 0.481E+02 0.351E+02 0.242E+01 -.524E+01 -.584E+01 -.487E-04 0.204E-03 0.174E-02 0.322E+01 0.186E+02 0.174E+03 -.134E+01 -.217E+02 -.179E+03 -.183E+01 0.315E+01 0.519E+01 -.389E-03 0.392E-03 0.732E-03 -.453E+02 0.367E+02 -.894E+00 0.507E+02 -.418E+02 0.424E+01 -.538E+01 0.514E+01 -.337E+01 0.740E-04 -.168E-03 0.144E-02 0.370E+02 -.207E+02 0.122E+03 -.419E+02 0.255E+02 -.124E+03 0.482E+01 -.478E+01 0.169E+01 0.325E-03 -.402E-03 0.651E-03 -.453E+02 0.367E+02 -.894E+00 0.507E+02 -.418E+02 0.424E+01 -.538E+01 0.514E+01 -.337E+01 0.822E-04 -.119E-03 0.143E-02 0.370E+02 -.207E+02 0.122E+03 -.419E+02 0.255E+02 -.124E+03 0.482E+01 -.478E+01 0.169E+01 0.276E-03 -.136E-03 0.532E-03 0.625E+02 0.320E+02 0.576E+02 -.693E+02 -.355E+02 -.611E+02 0.675E+01 0.349E+01 0.351E+01 0.629E-04 0.110E-04 0.127E-02 -.364E+02 -.183E+02 0.114E+03 0.427E+02 0.215E+02 -.113E+03 -.630E+01 -.324E+01 -.883E+00 -.200E-03 0.268E-03 0.387E-03 0.625E+02 0.320E+02 0.576E+02 -.693E+02 -.355E+02 -.611E+02 0.675E+01 0.349E+01 0.351E+01 0.728E-04 -.448E-04 0.127E-02 -.364E+02 -.183E+02 0.114E+03 0.427E+02 0.215E+02 -.113E+03 -.630E+01 -.324E+01 -.883E+00 -.351E-03 -.532E-04 0.566E-03 0.242E+02 -.581E+02 -.131E+02 -.264E+02 0.655E+02 0.159E+02 0.213E+01 -.747E+01 -.277E+01 -.423E-04 -.465E-04 0.143E-02 -.111E+02 0.302E+02 0.194E+03 0.120E+02 -.362E+02 -.199E+03 -.825E+00 0.608E+01 0.459E+01 0.592E-04 0.483E-03 -.976E-04 0.242E+02 -.581E+02 -.131E+02 -.264E+02 0.655E+02 0.159E+02 0.213E+01 -.747E+01 -.277E+01 -.373E-04 -.738E-04 0.145E-02 -.111E+02 0.302E+02 0.194E+03 0.120E+02 -.362E+02 -.199E+03 -.825E+00 0.608E+01 0.459E+01 -.119E-03 -.119E-03 -.108E-03 -.673E+02 -.616E+00 0.581E+02 0.749E+02 -.148E+00 -.596E+02 -.766E+01 0.799E+00 0.152E+01 0.485E-04 -.949E-04 0.107E-02 0.997E-01 -.288E+01 0.157E+03 -.317E+01 0.339E+01 -.162E+03 0.305E+01 -.470E+00 0.478E+01 0.378E-03 -.122E-03 0.632E-03 -.673E+02 -.616E+00 0.581E+02 0.749E+02 -.148E+00 -.596E+02 -.766E+01 0.799E+00 0.152E+01 0.801E-04 -.639E-04 0.123E-02 0.100E+00 -.288E+01 0.157E+03 -.317E+01 0.339E+01 -.162E+03 0.305E+01 -.470E+00 0.478E+01 0.763E-04 -.582E-04 0.226E-03 0.300E+02 0.370E+02 0.846E+02 -.327E+02 -.418E+02 -.887E+02 0.255E+01 0.474E+01 0.413E+01 -.534E-04 0.237E-04 0.866E-03 -.600E+02 -.394E+02 0.107E+03 0.667E+02 0.437E+02 -.108E+03 -.672E+01 -.427E+01 0.129E+01 0.231E-03 0.954E-04 0.603E-03 0.300E+02 0.370E+02 0.846E+02 -.327E+02 -.418E+02 -.887E+02 0.255E+01 0.474E+01 0.413E+01 -.773E-04 -.313E-04 0.109E-02 -.600E+02 -.394E+02 0.107E+03 0.667E+02 0.437E+02 -.108E+03 -.672E+01 -.427E+01 0.129E+01 0.207E-03 0.596E-04 0.472E-03 0.312E+01 -.169E+02 -.468E+02 -.422E+01 0.209E+02 0.416E+02 0.109E+01 -.395E+01 0.525E+01 0.121E-03 -.235E-03 0.186E-02 0.188E+02 0.765E+02 -.174E+03 -.204E+02 -.847E+02 0.174E+03 0.156E+01 0.808E+01 0.133E+00 0.281E-03 0.295E-03 0.949E-03 0.312E+01 -.169E+02 -.468E+02 -.422E+01 0.209E+02 0.416E+02 0.109E+01 -.395E+01 0.525E+01 0.122E-03 -.231E-03 0.186E-02 0.188E+02 0.765E+02 -.174E+03 -.204E+02 -.847E+02 0.174E+03 0.156E+01 0.808E+01 0.133E+00 0.282E-03 0.295E-03 0.951E-03 -.503E+02 0.180E+02 -.997E+02 0.563E+02 -.220E+02 0.980E+02 -.606E+01 0.411E+01 0.155E+01 0.267E-04 0.461E-04 0.165E-02 -.443E+02 -.214E+01 -.130E+03 0.499E+02 0.302E+01 0.126E+03 -.548E+01 -.851E+00 0.431E+01 -.218E-03 -.281E-03 0.164E-02 -.503E+02 0.180E+02 -.997E+02 0.563E+02 -.220E+02 0.980E+02 -.606E+01 0.411E+01 0.155E+01 0.269E-04 0.514E-04 0.165E-02 -.443E+02 -.214E+01 -.130E+03 0.499E+02 0.302E+01 0.126E+03 -.548E+01 -.851E+00 0.431E+01 -.218E-03 -.280E-03 0.164E-02 0.423E+02 0.202E+02 -.111E+03 -.479E+02 -.243E+02 0.110E+03 0.563E+01 0.419E+01 0.132E+01 -.233E-03 -.122E-04 0.183E-02 0.695E+02 -.211E+02 -.219E+03 -.765E+02 0.232E+02 0.223E+03 0.708E+01 -.199E+01 -.383E+01 -.237E-03 0.170E-03 0.958E-03 0.423E+02 0.202E+02 -.111E+03 -.479E+02 -.243E+02 0.110E+03 0.563E+01 0.419E+01 0.132E+01 -.233E-03 -.168E-04 0.183E-02 0.695E+02 -.211E+02 -.219E+03 -.765E+02 0.232E+02 0.223E+03 0.708E+01 -.199E+01 -.383E+01 -.237E-03 0.170E-03 0.957E-03 -.152E+01 -.246E+02 -.493E+02 0.248E+01 0.291E+02 0.436E+02 -.988E+00 -.454E+01 0.567E+01 -.111E-03 0.205E-03 0.178E-02 0.584E+01 0.482E+02 -.129E+03 -.751E+01 -.540E+02 0.125E+03 0.167E+01 0.586E+01 0.407E+01 -.140E-03 -.452E-03 0.979E-03 -.152E+01 -.246E+02 -.493E+02 0.248E+01 0.291E+02 0.436E+02 -.988E+00 -.454E+01 0.567E+01 -.110E-03 0.199E-03 0.178E-02 0.584E+01 0.482E+02 -.129E+03 -.751E+01 -.540E+02 0.125E+03 0.167E+01 0.586E+01 0.407E+01 -.140E-03 -.451E-03 0.976E-03 0.702E+02 -.984E+01 -.230E+03 -.769E+02 0.106E+02 0.234E+03 0.676E+01 -.715E+00 -.471E+01 0.303E-03 -.773E-04 0.468E-03 0.373E+02 0.619E+00 0.572E+00 -.435E+02 -.933E+00 -.564E+01 0.620E+01 0.334E+00 0.511E+01 0.214E-03 0.154E-04 0.187E-02 0.702E+02 -.984E+01 -.230E+03 -.769E+02 0.106E+02 0.234E+03 0.676E+01 -.715E+00 -.471E+01 0.303E-03 -.778E-04 0.468E-03 0.373E+02 0.619E+00 0.572E+00 -.435E+02 -.933E+00 -.564E+01 0.620E+01 0.334E+00 0.511E+01 0.215E-03 0.954E-05 0.186E-02 -.615E+02 0.293E+02 -.230E+03 0.676E+02 -.327E+02 0.235E+03 -.611E+01 0.343E+01 -.445E+01 -.187E-03 0.178E-03 0.611E-04 -.315E+02 0.144E+02 -.175E+02 0.378E+02 -.163E+02 0.138E+02 -.625E+01 0.193E+01 0.366E+01 -.193E-03 0.595E-04 0.175E-02 -.615E+02 0.293E+02 -.230E+03 0.676E+02 -.327E+02 0.235E+03 -.611E+01 0.343E+01 -.445E+01 -.187E-03 0.178E-03 0.611E-04 -.315E+02 0.144E+02 -.175E+02 0.378E+02 -.163E+02 0.138E+02 -.625E+01 0.193E+01 0.366E+01 -.193E-03 0.633E-04 0.176E-02 ----------------------------------------------------------------------------------------------- 0.161E+02 0.801E+02 0.806E+02 0.306E-12 -.874E-12 0.791E-11 -.161E+02 -.801E+02 -.809E+02 0.145E-01 0.519E-04 0.334E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07837 -0.08658 15.09146 0.018949 -0.051065 0.034597 3.52687 4.86371 15.09146 0.018949 -0.051065 0.034597 6.81755 9.11751 21.17863 -0.040181 -0.044947 0.049064 3.21231 4.16721 21.17863 -0.040181 -0.044947 0.049064 3.15615 8.09743 18.84147 0.034372 -0.016776 0.081132 3.86251 1.67288 12.54867 0.045942 0.032051 -0.054887 6.76139 3.14713 18.84147 0.034372 -0.016776 0.081132 0.25728 6.62318 12.54867 0.045942 0.032051 -0.054887 0.78330 2.31637 18.68110 -0.006237 0.050671 0.039802 6.43340 7.66578 12.37021 -0.014673 -0.004508 0.040397 4.38854 7.26667 18.68110 -0.006237 0.050671 0.039802 2.82817 2.71548 12.37021 -0.014673 -0.004508 0.040397 3.15322 8.63581 20.29417 -0.013746 0.029984 -0.034386 3.83202 0.63059 11.54942 0.028002 0.035943 0.038706 6.75846 3.68551 20.29417 -0.013746 0.029984 -0.034386 0.22679 5.58089 11.54942 0.028002 0.035943 0.038706 3.13979 9.23521 17.94524 -0.057570 -0.100628 -0.062082 3.62800 1.02640 13.95967 -0.012795 -0.001866 0.092935 6.74502 4.28491 17.94524 -0.057570 -0.100628 -0.062082 0.02276 5.97670 13.95967 -0.012795 -0.001866 0.092935 1.97735 7.18745 18.71516 -0.003819 0.041469 0.084313 5.21605 2.33926 12.65676 -0.023237 0.003792 0.005555 5.58258 2.23716 18.71516 -0.003819 0.041469 0.084313 1.61082 7.28955 12.65676 -0.023237 0.003792 0.005555 1.39501 0.78068 16.35614 -0.035802 -0.050148 0.024058 5.38389 8.94882 14.33529 -0.001393 0.014594 -0.019587 5.00024 5.73097 16.35614 -0.035802 -0.050148 0.024058 1.77865 3.99852 14.33529 -0.001393 0.014594 -0.019587 2.24682 4.91774 16.91693 0.043186 0.014639 -0.018376 4.85883 4.83623 13.62492 -0.040011 -0.050095 0.046538 5.85205 -0.03255 16.91693 0.043186 0.014639 -0.018376 1.25359 9.78653 13.62492 -0.040011 -0.050095 0.046538 0.55679 7.85727 15.76660 0.055795 -0.027438 -0.051859 6.63928 1.95715 14.72616 0.052449 -0.062564 0.056512 4.16202 2.90697 15.76660 0.055795 -0.027438 -0.051859 3.03405 6.90744 14.72616 0.052449 -0.062564 0.056512 1.13499 0.58182 20.59494 0.040926 -0.021473 -0.027371 1.22433 8.01839 21.97446 -0.005582 0.005631 -0.035948 4.74022 5.53211 20.59494 0.040926 -0.021473 -0.027371 4.82956 3.06809 21.97446 -0.005582 0.005631 -0.035948 1.60421 5.36140 20.69035 -0.000822 -0.056426 0.038885 1.95613 2.69525 22.12395 -0.045966 0.012301 -0.027714 5.20945 0.41110 20.69035 -0.000822 -0.056426 0.038885 5.56136 7.64554 22.12395 -0.045966 0.012301 -0.027714 3.23473 5.22610 23.11370 0.048186 -0.051283 -0.056663 3.23356 3.08475 19.47967 -0.057407 0.073313 0.045600 6.83997 0.27581 23.11370 0.048186 -0.051283 -0.056663 6.83880 8.03505 19.47967 -0.057407 0.073313 0.045600 1.11468 1.38904 17.06758 -0.003285 -0.004007 -0.048911 5.68483 8.44515 13.49004 0.056632 0.010932 0.057132 4.71991 6.33934 17.06758 -0.003285 -0.004007 -0.048911 2.07959 3.49486 13.49004 0.056632 0.010932 0.057132 2.03299 0.17174 16.78283 -0.019428 0.030774 -0.048400 4.69504 9.64220 14.07891 0.036483 0.029986 -0.062946 5.63822 5.12204 16.78283 -0.019428 0.030774 -0.048400 1.08981 4.69190 14.07891 0.036483 0.029986 -0.062946 1.44589 4.53234 16.51407 -0.067110 -0.041314 -0.005904 5.75264 5.27785 13.74439 -0.057376 -0.055666 -0.049076 5.05113 9.48264 16.51407 -0.067110 -0.041314 -0.005904 2.14740 0.32756 13.74439 -0.057376 -0.055666 -0.049076 1.97339 5.80098 17.23648 -0.010863 0.006389 -0.046847 4.98209 4.04255 13.03926 0.033475 0.033662 0.040229 5.57862 0.85069 17.23648 -0.010863 0.006389 -0.046847 1.37686 8.99285 13.03926 0.033475 0.033662 0.040229 1.52097 7.75473 15.56961 -0.028809 0.059391 -0.008054 6.08244 2.05698 13.84826 -0.028583 0.013844 -0.076120 5.12621 2.80444 15.56961 -0.028809 0.059391 -0.008054 2.47721 7.00727 13.84826 -0.028583 0.013844 -0.076120 0.19280 7.14688 15.13367 -0.062997 -0.000449 0.018858 0.24590 2.47901 14.55871 -0.011327 0.001977 0.032999 3.79804 2.19659 15.13367 -0.062997 -0.000449 0.018858 3.85113 7.42931 14.55871 -0.011327 0.001977 0.032999 0.97525 1.18277 19.78718 -0.013229 -0.009380 -0.016325 1.04483 7.05715 21.94977 0.004342 -0.067756 -0.081234 4.58048 6.13306 19.78718 -0.013229 -0.009380 -0.016325 4.65006 2.10685 21.94977 0.004342 -0.067756 -0.081234 1.94104 0.03435 20.37656 -0.024752 0.030013 -0.051951 2.00592 8.12755 21.34405 0.035110 0.029712 0.106839 5.54627 4.98465 20.37656 -0.024752 0.030013 -0.051951 5.61116 3.17725 21.34405 0.035110 0.029712 0.106839 0.81249 4.77432 20.48465 0.025202 0.063834 -0.007152 1.11829 2.92433 22.56602 0.076823 0.049751 -0.026410 4.41773 -0.17598 20.48465 0.025202 0.063834 -0.007152 4.72352 7.87463 22.56602 0.076823 0.049751 -0.026410 1.73147 5.97687 19.90849 -0.019916 -0.027362 -0.010016 1.70843 1.89714 21.56905 0.019423 0.020703 -0.043440 5.33671 1.02657 19.90849 -0.019916 -0.027362 -0.010016 5.31367 6.84743 21.56905 0.019423 0.020703 -0.043440 2.44723 5.29372 23.68625 0.057431 0.000960 -0.037005 2.47934 3.04233 18.84740 -0.005747 0.039399 0.068650 6.05247 0.34342 23.68625 0.057431 0.000960 -0.037005 6.08457 7.99262 18.84740 -0.005747 0.039399 0.068650 0.32974 -0.13060 23.66025 -0.016513 -0.031510 0.008925 0.45831 7.77994 18.99193 0.016446 0.040943 -0.003061 3.93498 4.81969 23.66025 -0.016513 -0.031510 0.008925 4.06355 2.82965 18.99193 0.016446 0.040943 -0.003061 ----------------------------------------------------------------------------------- total drift: -0.003819 0.002076 0.002547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3420669302 eV energy without entropy= -504.3219427490 energy(sigma->0) = -504.33200484 d Force = 0.1456614E-01[ 0.852E-02, 0.206E-01] d Energy = 0.1461431E-01-0.482E-04 d Force =-0.1053307E+02[-0.105E+02,-0.106E+02] d Ewald =-0.1053313E+02 0.586E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014614 1 .order -0.014566 -0.020609 -0.008523 (g-gl).g = 0.575E-01 g.g = 0.614E-01 gl.gl = 0.796E-01 g(Force) = 0.614E-01 g(Stress)= 0.000E+00 ortho = 0.245E-02 gamma = 0.72247 trial = 0.32641 opt step = 0.54770 (harmonic = 0.55657) maximal distance =0.01269333 next E = -504.344971 (d E = -0.01752) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1239567E-02 (-0.2540546E+00) number of electron 319.9999992 magnetization augmentation part 24.2513419 magnetization free energy = -0.499189322256E+03 energy without entropy= -0.499169074664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4651958E-02 (-0.5201191E-02) number of electron 319.9999991 magnetization augmentation part 24.2556427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 1.0640 free energy = -0.499193974214E+03 energy without entropy= -0.499174293078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1490042E-03 (-0.1216758E-03) number of electron 319.9999992 magnetization augmentation part 24.2415062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8009 1.1187 0.4831 free energy = -0.499194123219E+03 energy without entropy= -0.499172781957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1221880E-03 (-0.7880312E-04) number of electron 319.9999991 magnetization augmentation part 24.2639354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 2.0419 0.9887 0.2015 free energy = -0.499194001031E+03 energy without entropy= -0.499175948798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4275248E-03 (-0.5236692E-04) number of electron 319.9999992 magnetization augmentation part 24.2507972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.2106 0.9309 0.9309 0.1968 free energy = -0.499193573506E+03 energy without entropy= -0.499173199190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1572109E-04 (-0.3617163E-04) number of electron 319.9999991 magnetization augmentation part 24.2527970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.2288 0.9500 0.9500 0.1942 0.2176 free energy = -0.499193589227E+03 energy without entropy= -0.499173489265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1500962E-04 (-0.3743337E-04) number of electron 319.9999991 magnetization augmentation part 24.2529242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 2.2637 1.0658 1.0658 0.7690 0.1965 0.1450 free energy = -0.499193574217E+03 energy without entropy= -0.499173488239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4080859E-05 (-0.4286661E-05) number of electron 319.9999991 magnetization augmentation part 24.2529242 magnetization free energy = -0.499193570136E+03 energy without entropy= -0.499173462218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5989 2 -41.5989 3 -44.6703 4 -44.6703 5 -99.8960 6 -96.0557 7 -99.8960 8 -96.0560 9 -79.6367 10 -75.7859 11 -79.6367 12 -75.7858 13 -79.8466 14 -75.3825 15 -79.8466 16 -75.3825 17 -79.2382 18 -76.1944 19 -79.2382 20 -76.1944 21 -79.6376 22 -75.9834 23 -79.6376 24 -75.9834 25 -78.3564 26 -77.1084 27 -78.3564 28 -77.1084 29 -78.7256 30 -76.5414 31 -78.7256 32 -76.5415 33 -77.4172 34 -77.4796 35 -77.4172 36 -77.4796 37 -80.6824 38 -80.7221 39 -80.6824 40 -80.7221 41 -80.5090 42 -80.8633 43 -80.5090 44 -80.8633 45 -81.6682 46 -79.8624 47 -81.6682 48 -79.8624 49 -42.2506 50 -39.7331 51 -42.2506 52 -39.7330 53 -42.1000 54 -40.1403 55 -42.1000 56 -40.1403 57 -42.4884 58 -39.7207 59 -42.4884 60 -39.7207 61 -42.4846 62 -39.8127 63 -42.4846 64 -39.8127 65 -41.1176 66 -39.7697 67 -41.1176 68 -39.7697 69 -40.2576 70 -41.2099 71 -40.2576 72 -41.2099 73 -43.3910 74 -44.5230 75 -43.3910 76 -44.5230 77 -44.0017 78 -43.7636 79 -44.0017 80 -43.7636 81 -43.5870 82 -44.8790 83 -43.5870 84 -44.8790 85 -43.6430 86 -43.8568 87 -43.6430 88 -43.8568 89 -45.4949 90 -43.2815 91 -45.4949 92 -43.2815 93 -45.3608 94 -43.0558 95 -45.3608 96 -43.0558 E-fermi : -1.8793 XC(G=0): -4.3419 alpha+bet : -3.1374 Fermi energy: -1.8793453473 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3083 2.00000 2 -28.2927 2.00000 3 -26.3255 2.00000 4 -26.3168 2.00000 5 -25.6454 2.00000 6 -25.5918 2.00000 7 -25.4761 2.00000 8 -25.3970 2.00000 9 -25.2203 2.00000 10 -25.1172 2.00000 11 -25.0264 2.00000 12 -25.0139 2.00000 13 -24.5362 2.00000 14 -24.5350 2.00000 15 -24.4708 2.00000 16 -24.4519 2.00000 17 -24.1706 2.00000 18 -24.1638 2.00000 19 -24.1446 2.00000 20 -24.1243 2.00000 21 -23.9489 2.00000 22 -23.8861 2.00000 23 -23.4600 2.00000 24 -23.4440 2.00000 25 -23.1007 2.00000 26 -23.0847 2.00000 27 -22.1925 2.00000 28 -22.1775 2.00000 29 -21.8848 2.00000 30 -21.8779 2.00000 31 -21.6341 2.00000 32 -21.5484 2.00000 33 -21.2136 2.00000 34 -21.1239 2.00000 35 -20.3835 2.00000 36 -20.3308 2.00000 37 -20.3224 2.00000 38 -20.2990 2.00000 39 -20.1502 2.00000 40 -20.0716 2.00000 41 -14.6365 2.00000 42 -14.2676 2.00000 43 -14.1615 2.00000 44 -14.1430 2.00000 45 -13.6883 2.00000 46 -13.4764 2.00000 47 -13.2717 2.00000 48 -13.2656 2.00000 49 -13.1593 2.00000 50 -12.9165 2.00000 51 -12.8762 2.00000 52 -12.6851 2.00000 53 -12.6545 2.00000 54 -12.5300 2.00000 55 -11.8188 2.00000 56 -11.6823 2.00000 57 -11.6075 2.00000 58 -11.4649 2.00000 59 -11.4094 2.00000 60 -11.4081 2.00000 61 -11.2551 2.00000 62 -11.2392 2.00000 63 -11.1544 2.00000 64 -11.0385 2.00000 65 -10.8539 2.00000 66 -10.8220 2.00000 67 -10.5991 2.00000 68 -10.5740 2.00000 69 -10.4864 2.00000 70 -10.3890 2.00000 71 -10.1660 2.00000 72 -10.1223 2.00000 73 -10.0269 2.00000 74 -9.9997 2.00000 75 -9.9649 2.00000 76 -9.9643 2.00000 77 -9.9235 2.00000 78 -9.7938 2.00000 79 -9.6181 2.00000 80 -9.6138 2.00000 81 -9.6043 2.00000 82 -9.4975 2.00000 83 -9.4573 2.00000 84 -9.4092 2.00000 85 -9.1573 2.00000 86 -8.6959 2.00000 87 -8.6748 2.00000 88 -8.5148 2.00000 89 -8.4902 2.00000 90 -8.4103 2.00000 91 -8.3701 2.00000 92 -8.3056 2.00000 93 -8.2513 2.00000 94 -8.1921 2.00000 95 -8.1828 2.00000 96 -8.1627 2.00000 97 -8.0995 2.00000 98 -8.0393 2.00000 99 -7.9703 2.00000 100 -7.8588 2.00000 101 -7.8354 2.00000 102 -7.7727 2.00000 103 -7.7689 2.00000 104 -7.7195 2.00000 105 -7.7178 2.00000 106 -7.6908 2.00000 107 -7.6264 2.00000 108 -7.6113 2.00000 109 -7.6065 2.00000 110 -7.5638 2.00000 111 -7.5268 2.00000 112 -7.5073 2.00000 113 -7.4109 2.00000 114 -7.2499 2.00000 115 -7.0988 2.00000 116 -6.9408 2.00000 117 -6.8705 2.00000 118 -6.8376 2.00000 119 -6.7396 2.00000 120 -6.7134 2.00000 121 -6.6759 2.00000 122 -6.6671 2.00000 123 -6.5343 2.00000 124 -6.4301 2.00000 125 -6.3387 2.00000 126 -6.1470 2.00000 127 -6.0491 2.00000 128 -6.0357 2.00000 129 -5.9429 2.00000 130 -5.9280 2.00000 131 -5.8814 2.00000 132 -5.8171 2.00000 133 -5.5563 2.00000 134 -5.5251 2.00000 135 -5.2389 2.00000 136 -5.2272 2.00000 137 -4.9920 2.00000 138 -4.9375 2.00000 139 -4.8441 2.00000 140 -4.7177 2.00000 141 -4.6186 2.00000 142 -4.4442 2.00000 143 -4.4338 2.00000 144 -4.3650 2.00000 145 -4.2483 2.00000 146 -4.2132 2.00000 147 -3.9743 2.00000 148 -3.9382 2.00000 149 -3.8196 2.00000 150 -3.8137 2.00000 151 -3.7165 2.00000 152 -3.7153 2.00000 153 -3.4628 2.00000 154 -3.4089 2.00000 155 -2.5213 2.00000 156 -2.4355 2.00000 157 -2.2281 2.00000 158 -2.1559 2.00000 159 -1.9465 1.94246 160 -1.9181 1.72750 161 -1.8975 1.39241 162 -0.7910 0.00000 163 -0.0619 0.00000 164 0.0250 0.00000 165 0.7092 0.00000 166 0.9655 0.00000 167 1.2795 0.00000 168 1.5687 0.00000 169 1.6535 0.00000 170 1.6753 0.00000 171 1.9834 0.00000 172 2.0229 0.00000 173 2.2618 0.00000 174 2.4010 0.00000 175 2.4530 0.00000 176 2.6907 0.00000 177 2.7042 0.00000 178 2.7950 0.00000 179 2.9196 0.00000 180 3.0140 0.00000 181 3.0146 0.00000 182 3.0931 0.00000 183 3.1103 0.00000 184 3.2629 0.00000 185 3.3474 0.00000 186 3.3918 0.00000 187 3.5996 0.00000 188 3.6038 0.00000 189 3.7006 0.00000 190 3.7728 0.00000 191 3.7950 0.00000 192 3.8596 0.00000 193 3.9970 0.00000 194 4.0197 0.00000 195 4.1764 0.00000 196 4.2249 0.00000 197 4.2561 0.00000 198 4.3461 0.00000 199 4.4554 0.00000 200 4.5051 0.00000 201 4.5182 0.00000 202 4.7773 0.00000 203 4.8376 0.00000 204 4.8393 0.00000 205 4.8523 0.00000 206 4.9025 0.00000 207 5.1214 0.00000 208 5.1637 0.00000 209 5.2560 0.00000 210 5.3168 0.00000 211 5.3591 0.00000 212 5.3677 0.00000 213 5.3806 0.00000 214 5.5076 0.00000 215 5.5565 0.00000 216 5.5671 0.00000 217 5.6374 0.00000 218 5.6667 0.00000 219 5.7155 0.00000 220 5.7746 0.00000 221 5.7857 0.00000 222 5.7983 0.00000 223 5.8614 0.00000 224 5.8742 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3022 2.00000 2 -28.2944 2.00000 3 -26.3232 2.00000 4 -26.3188 2.00000 5 -25.6350 2.00000 6 -25.6096 2.00000 7 -25.4506 2.00000 8 -25.4133 2.00000 9 -25.1990 2.00000 10 -25.1428 2.00000 11 -25.0369 2.00000 12 -25.0291 2.00000 13 -24.5821 2.00000 14 -24.5749 2.00000 15 -24.4654 2.00000 16 -24.4559 2.00000 17 -24.2278 2.00000 18 -24.2210 2.00000 19 -24.0370 2.00000 20 -24.0177 2.00000 21 -23.9234 2.00000 22 -23.8785 2.00000 23 -23.4594 2.00000 24 -23.4513 2.00000 25 -23.0953 2.00000 26 -23.0870 2.00000 27 -22.1867 2.00000 28 -22.1785 2.00000 29 -21.9070 2.00000 30 -21.9017 2.00000 31 -21.5935 2.00000 32 -21.5495 2.00000 33 -21.1885 2.00000 34 -21.1465 2.00000 35 -20.3724 2.00000 36 -20.3438 2.00000 37 -20.3192 2.00000 38 -20.3107 2.00000 39 -20.1264 2.00000 40 -20.0868 2.00000 41 -14.6297 2.00000 42 -14.4730 2.00000 43 -14.1575 2.00000 44 -14.1483 2.00000 45 -13.6672 2.00000 46 -13.5582 2.00000 47 -13.2655 2.00000 48 -13.2054 2.00000 49 -13.1138 2.00000 50 -13.0131 2.00000 51 -12.9082 2.00000 52 -12.8487 2.00000 53 -12.5253 2.00000 54 -12.4634 2.00000 55 -11.7835 2.00000 56 -11.7715 2.00000 57 -11.4586 2.00000 58 -11.4447 2.00000 59 -11.3612 2.00000 60 -11.3254 2.00000 61 -11.1938 2.00000 62 -11.1587 2.00000 63 -11.0326 2.00000 64 -11.0185 2.00000 65 -10.8315 2.00000 66 -10.7360 2.00000 67 -10.7127 2.00000 68 -10.6168 2.00000 69 -10.5170 2.00000 70 -10.4590 2.00000 71 -10.1808 2.00000 72 -10.0967 2.00000 73 -9.9846 2.00000 74 -9.9824 2.00000 75 -9.9470 2.00000 76 -9.9004 2.00000 77 -9.8441 2.00000 78 -9.8139 2.00000 79 -9.7231 2.00000 80 -9.6462 2.00000 81 -9.5857 2.00000 82 -9.5059 2.00000 83 -9.4374 2.00000 84 -9.3753 2.00000 85 -9.1278 2.00000 86 -8.8527 2.00000 87 -8.6347 2.00000 88 -8.5203 2.00000 89 -8.4987 2.00000 90 -8.3980 2.00000 91 -8.3918 2.00000 92 -8.3447 2.00000 93 -8.2383 2.00000 94 -8.1992 2.00000 95 -8.1144 2.00000 96 -8.1075 2.00000 97 -8.0621 2.00000 98 -8.0061 2.00000 99 -7.9971 2.00000 100 -7.9675 2.00000 101 -7.8995 2.00000 102 -7.8973 2.00000 103 -7.8000 2.00000 104 -7.7830 2.00000 105 -7.7215 2.00000 106 -7.6587 2.00000 107 -7.6128 2.00000 108 -7.5820 2.00000 109 -7.5804 2.00000 110 -7.5256 2.00000 111 -7.4965 2.00000 112 -7.4850 2.00000 113 -7.4574 2.00000 114 -7.3599 2.00000 115 -7.0216 2.00000 116 -6.9737 2.00000 117 -6.8410 2.00000 118 -6.8340 2.00000 119 -6.7381 2.00000 120 -6.7133 2.00000 121 -6.7005 2.00000 122 -6.6709 2.00000 123 -6.4121 2.00000 124 -6.4008 2.00000 125 -6.2761 2.00000 126 -6.1959 2.00000 127 -6.1408 2.00000 128 -6.0772 2.00000 129 -5.9491 2.00000 130 -5.9394 2.00000 131 -5.9085 2.00000 132 -5.9083 2.00000 133 -5.5907 2.00000 134 -5.5562 2.00000 135 -5.2266 2.00000 136 -5.2116 2.00000 137 -5.0112 2.00000 138 -4.9792 2.00000 139 -4.8449 2.00000 140 -4.7981 2.00000 141 -4.5579 2.00000 142 -4.4825 2.00000 143 -4.3772 2.00000 144 -4.3365 2.00000 145 -4.2656 2.00000 146 -4.2617 2.00000 147 -3.9617 2.00000 148 -3.9548 2.00000 149 -3.8132 2.00000 150 -3.8007 2.00000 151 -3.7284 2.00000 152 -3.7242 2.00000 153 -3.4400 2.00000 154 -3.4113 2.00000 155 -2.4926 2.00000 156 -2.4509 2.00000 157 -2.2063 2.00000 158 -2.1714 2.00000 159 -1.9452 1.93732 160 -1.9308 1.85459 161 -1.5401 0.00000 162 -0.7764 0.00000 163 -0.1507 0.00000 164 0.2379 0.00000 165 0.4193 0.00000 166 0.6646 0.00000 167 1.1458 0.00000 168 1.3467 0.00000 169 1.4616 0.00000 170 1.9593 0.00000 171 2.0078 0.00000 172 2.2655 0.00000 173 2.3293 0.00000 174 2.5144 0.00000 175 2.5966 0.00000 176 2.6390 0.00000 177 2.7501 0.00000 178 2.8234 0.00000 179 3.0241 0.00000 180 3.0323 0.00000 181 3.1038 0.00000 182 3.2156 0.00000 183 3.2328 0.00000 184 3.2571 0.00000 185 3.3799 0.00000 186 3.4422 0.00000 187 3.4717 0.00000 188 3.6417 0.00000 189 3.7105 0.00000 190 3.7722 0.00000 191 3.8046 0.00000 192 3.8136 0.00000 193 4.0346 0.00000 194 4.0520 0.00000 195 4.1569 0.00000 196 4.3237 0.00000 197 4.3662 0.00000 198 4.4152 0.00000 199 4.4819 0.00000 200 4.5683 0.00000 201 4.5904 0.00000 202 4.6088 0.00000 203 4.7270 0.00000 204 4.7634 0.00000 205 4.8092 0.00000 206 4.9650 0.00000 207 5.0311 0.00000 208 5.0951 0.00000 209 5.1131 0.00000 210 5.2402 0.00000 211 5.3367 0.00000 212 5.3943 0.00000 213 5.4274 0.00000 214 5.4511 0.00000 215 5.4635 0.00000 216 5.5455 0.00000 217 5.6488 0.00000 218 5.6624 0.00000 219 5.7104 0.00000 220 5.7178 0.00000 221 5.8453 0.00000 222 5.8659 0.00000 223 5.9529 0.00000 224 5.9708 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3005 2.00000 2 -28.3005 2.00000 3 -26.3212 2.00000 4 -26.3212 2.00000 5 -25.6213 2.00000 6 -25.6213 2.00000 7 -25.4443 2.00000 8 -25.4443 2.00000 9 -25.1409 2.00000 10 -25.1409 2.00000 11 -25.0392 2.00000 12 -25.0392 2.00000 13 -24.5355 2.00000 14 -24.5355 2.00000 15 -24.4615 2.00000 16 -24.4613 2.00000 17 -24.1705 2.00000 18 -24.1705 2.00000 19 -24.1321 2.00000 20 -24.1321 2.00000 21 -23.9141 2.00000 22 -23.9141 2.00000 23 -23.4524 2.00000 24 -23.4524 2.00000 25 -23.0932 2.00000 26 -23.0932 2.00000 27 -22.1856 2.00000 28 -22.1856 2.00000 29 -21.8816 2.00000 30 -21.8815 2.00000 31 -21.5902 2.00000 32 -21.5902 2.00000 33 -21.1724 2.00000 34 -21.1724 2.00000 35 -20.3542 2.00000 36 -20.3540 2.00000 37 -20.3093 2.00000 38 -20.3091 2.00000 39 -20.1121 2.00000 40 -20.1120 2.00000 41 -14.4958 2.00000 42 -14.4958 2.00000 43 -14.1530 2.00000 44 -14.1530 2.00000 45 -13.4809 2.00000 46 -13.4809 2.00000 47 -13.2674 2.00000 48 -13.2674 2.00000 49 -13.0766 2.00000 50 -13.0766 2.00000 51 -12.8404 2.00000 52 -12.8404 2.00000 53 -12.5934 2.00000 54 -12.5934 2.00000 55 -11.6629 2.00000 56 -11.6629 2.00000 57 -11.5605 2.00000 58 -11.5605 2.00000 59 -11.4469 2.00000 60 -11.4469 2.00000 61 -11.2381 2.00000 62 -11.2381 2.00000 63 -11.0523 2.00000 64 -11.0523 2.00000 65 -10.7779 2.00000 66 -10.7779 2.00000 67 -10.6504 2.00000 68 -10.6504 2.00000 69 -10.5624 2.00000 70 -10.5624 2.00000 71 -10.1195 2.00000 72 -10.1195 2.00000 73 -10.0246 2.00000 74 -10.0246 2.00000 75 -9.9417 2.00000 76 -9.9417 2.00000 77 -9.6991 2.00000 78 -9.6991 2.00000 79 -9.6351 2.00000 80 -9.6351 2.00000 81 -9.6209 2.00000 82 -9.6209 2.00000 83 -9.4532 2.00000 84 -9.4532 2.00000 85 -8.9937 2.00000 86 -8.9937 2.00000 87 -8.5585 2.00000 88 -8.5585 2.00000 89 -8.4232 2.00000 90 -8.4232 2.00000 91 -8.3144 2.00000 92 -8.3144 2.00000 93 -8.2706 2.00000 94 -8.2706 2.00000 95 -8.1360 2.00000 96 -8.1360 2.00000 97 -8.0514 2.00000 98 -8.0514 2.00000 99 -7.9354 2.00000 100 -7.9354 2.00000 101 -7.8229 2.00000 102 -7.8229 2.00000 103 -7.7160 2.00000 104 -7.7160 2.00000 105 -7.6414 2.00000 106 -7.6414 2.00000 107 -7.6177 2.00000 108 -7.6177 2.00000 109 -7.5846 2.00000 110 -7.5846 2.00000 111 -7.5387 2.00000 112 -7.5387 2.00000 113 -7.3672 2.00000 114 -7.3672 2.00000 115 -7.0770 2.00000 116 -7.0769 2.00000 117 -6.8634 2.00000 118 -6.8634 2.00000 119 -6.7422 2.00000 120 -6.7422 2.00000 121 -6.6636 2.00000 122 -6.6636 2.00000 123 -6.4531 2.00000 124 -6.4530 2.00000 125 -6.1725 2.00000 126 -6.1725 2.00000 127 -6.0899 2.00000 128 -6.0899 2.00000 129 -5.9378 2.00000 130 -5.9378 2.00000 131 -5.8478 2.00000 132 -5.8478 2.00000 133 -5.5326 2.00000 134 -5.5326 2.00000 135 -5.2460 2.00000 136 -5.2460 2.00000 137 -4.9610 2.00000 138 -4.9609 2.00000 139 -4.7581 2.00000 140 -4.7581 2.00000 141 -4.5277 2.00000 142 -4.5277 2.00000 143 -4.4008 2.00000 144 -4.4008 2.00000 145 -4.2610 2.00000 146 -4.2610 2.00000 147 -3.9535 2.00000 148 -3.9535 2.00000 149 -3.7973 2.00000 150 -3.7972 2.00000 151 -3.7385 2.00000 152 -3.7384 2.00000 153 -3.4325 2.00000 154 -3.4324 2.00000 155 -2.4748 2.00000 156 -2.4747 2.00000 157 -2.1913 2.00000 158 -2.1912 2.00000 159 -1.9351 1.88492 160 -1.9349 1.88421 161 -1.5037 0.00000 162 -1.5037 0.00000 163 0.3414 0.00000 164 0.3414 0.00000 165 0.8808 0.00000 166 0.8808 0.00000 167 1.2538 0.00000 168 1.2538 0.00000 169 1.4943 0.00000 170 1.4943 0.00000 171 1.8671 0.00000 172 1.8671 0.00000 173 2.3768 0.00000 174 2.3768 0.00000 175 2.6108 0.00000 176 2.6108 0.00000 177 2.7945 0.00000 178 2.7945 0.00000 179 3.0013 0.00000 180 3.0013 0.00000 181 3.1150 0.00000 182 3.1150 0.00000 183 3.1842 0.00000 184 3.1842 0.00000 185 3.4222 0.00000 186 3.4222 0.00000 187 3.5750 0.00000 188 3.5750 0.00000 189 3.7370 0.00000 190 3.7370 0.00000 191 3.8717 0.00000 192 3.8717 0.00000 193 4.1377 0.00000 194 4.1377 0.00000 195 4.2841 0.00000 196 4.2841 0.00000 197 4.3442 0.00000 198 4.3442 0.00000 199 4.4469 0.00000 200 4.4469 0.00000 201 4.6616 0.00000 202 4.6616 0.00000 203 4.7882 0.00000 204 4.7882 0.00000 205 4.8483 0.00000 206 4.8483 0.00000 207 4.9962 0.00000 208 4.9962 0.00000 209 5.1351 0.00000 210 5.1351 0.00000 211 5.2388 0.00000 212 5.2388 0.00000 213 5.3927 0.00000 214 5.3928 0.00000 215 5.5131 0.00000 216 5.5131 0.00000 217 5.5954 0.00000 218 5.5954 0.00000 219 5.6809 0.00000 220 5.6809 0.00000 221 5.7800 0.00000 222 5.7800 0.00000 223 5.8979 0.00000 224 5.8980 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2991 2.00000 2 -28.2974 2.00000 3 -26.3216 2.00000 4 -26.3202 2.00000 5 -25.6416 2.00000 6 -25.5932 2.00000 7 -25.4661 2.00000 8 -25.4315 2.00000 9 -25.1486 2.00000 10 -25.1245 2.00000 11 -25.0802 2.00000 12 -25.0265 2.00000 13 -24.5887 2.00000 14 -24.5760 2.00000 15 -24.4609 2.00000 16 -24.4603 2.00000 17 -24.2257 2.00000 18 -24.2223 2.00000 19 -24.0448 2.00000 20 -24.0036 2.00000 21 -23.9272 2.00000 22 -23.8785 2.00000 23 -23.4569 2.00000 24 -23.4536 2.00000 25 -23.0981 2.00000 26 -23.0845 2.00000 27 -22.1841 2.00000 28 -22.1817 2.00000 29 -21.9113 2.00000 30 -21.9000 2.00000 31 -21.5877 2.00000 32 -21.5467 2.00000 33 -21.2033 2.00000 34 -21.1370 2.00000 35 -20.3784 2.00000 36 -20.3375 2.00000 37 -20.3183 2.00000 38 -20.3108 2.00000 39 -20.1340 2.00000 40 -20.0805 2.00000 41 -14.6057 2.00000 42 -14.5153 2.00000 43 -14.1595 2.00000 44 -14.1483 2.00000 45 -13.6737 2.00000 46 -13.3544 2.00000 47 -13.3391 2.00000 48 -13.2650 2.00000 49 -13.1280 2.00000 50 -13.0546 2.00000 51 -12.8986 2.00000 52 -12.8632 2.00000 53 -12.5425 2.00000 54 -12.4915 2.00000 55 -11.7195 2.00000 56 -11.6065 2.00000 57 -11.5365 2.00000 58 -11.5048 2.00000 59 -11.4339 2.00000 60 -11.3025 2.00000 61 -11.2027 2.00000 62 -11.1677 2.00000 63 -11.0097 2.00000 64 -10.9761 2.00000 65 -10.8333 2.00000 66 -10.7349 2.00000 67 -10.7152 2.00000 68 -10.6122 2.00000 69 -10.5696 2.00000 70 -10.4771 2.00000 71 -10.1156 2.00000 72 -10.0788 2.00000 73 -10.0106 2.00000 74 -9.9853 2.00000 75 -9.9362 2.00000 76 -9.8968 2.00000 77 -9.8633 2.00000 78 -9.7788 2.00000 79 -9.7282 2.00000 80 -9.6372 2.00000 81 -9.5634 2.00000 82 -9.5407 2.00000 83 -9.4358 2.00000 84 -9.3732 2.00000 85 -9.0557 2.00000 86 -9.0510 2.00000 87 -8.6256 2.00000 88 -8.5486 2.00000 89 -8.4346 2.00000 90 -8.4314 2.00000 91 -8.4162 2.00000 92 -8.3453 2.00000 93 -8.2388 2.00000 94 -8.1790 2.00000 95 -8.1485 2.00000 96 -8.0893 2.00000 97 -8.0431 2.00000 98 -8.0312 2.00000 99 -8.0004 2.00000 100 -7.9438 2.00000 101 -7.8657 2.00000 102 -7.8059 2.00000 103 -7.7492 2.00000 104 -7.7252 2.00000 105 -7.6767 2.00000 106 -7.6764 2.00000 107 -7.6235 2.00000 108 -7.6177 2.00000 109 -7.5735 2.00000 110 -7.5427 2.00000 111 -7.4943 2.00000 112 -7.4832 2.00000 113 -7.4079 2.00000 114 -7.4018 2.00000 115 -7.1268 2.00000 116 -7.0542 2.00000 117 -6.9042 2.00000 118 -6.8092 2.00000 119 -6.7381 2.00000 120 -6.7353 2.00000 121 -6.6735 2.00000 122 -6.6036 2.00000 123 -6.4518 2.00000 124 -6.3218 2.00000 125 -6.2467 2.00000 126 -6.1975 2.00000 127 -6.1715 2.00000 128 -6.1248 2.00000 129 -5.9461 2.00000 130 -5.9381 2.00000 131 -5.9101 2.00000 132 -5.9072 2.00000 133 -5.6232 2.00000 134 -5.5032 2.00000 135 -5.2257 2.00000 136 -5.2033 2.00000 137 -5.0168 2.00000 138 -4.9632 2.00000 139 -4.8591 2.00000 140 -4.7818 2.00000 141 -4.5300 2.00000 142 -4.5148 2.00000 143 -4.3998 2.00000 144 -4.3403 2.00000 145 -4.2651 2.00000 146 -4.2446 2.00000 147 -3.9649 2.00000 148 -3.9450 2.00000 149 -3.8311 2.00000 150 -3.7914 2.00000 151 -3.7558 2.00000 152 -3.7100 2.00000 153 -3.4261 2.00000 154 -3.4172 2.00000 155 -2.5074 2.00000 156 -2.4451 2.00000 157 -2.2031 2.00000 158 -2.1667 2.00000 159 -1.9399 1.91337 160 -1.9342 1.87897 161 -1.2034 0.00000 162 -1.1998 0.00000 163 -0.2020 0.00000 164 -0.0228 0.00000 165 0.7249 0.00000 166 0.8517 0.00000 167 1.2027 0.00000 168 1.6109 0.00000 169 1.6784 0.00000 170 1.7216 0.00000 171 1.9173 0.00000 172 1.9517 0.00000 173 2.4538 0.00000 174 2.5073 0.00000 175 2.5721 0.00000 176 2.6734 0.00000 177 2.7090 0.00000 178 2.8258 0.00000 179 2.9332 0.00000 180 2.9890 0.00000 181 3.1672 0.00000 182 3.2186 0.00000 183 3.2530 0.00000 184 3.2661 0.00000 185 3.3315 0.00000 186 3.3485 0.00000 187 3.5036 0.00000 188 3.5621 0.00000 189 3.6168 0.00000 190 3.7368 0.00000 191 3.8546 0.00000 192 3.8557 0.00000 193 3.9669 0.00000 194 4.0420 0.00000 195 4.2306 0.00000 196 4.2348 0.00000 197 4.3290 0.00000 198 4.3644 0.00000 199 4.4468 0.00000 200 4.5214 0.00000 201 4.6837 0.00000 202 4.7020 0.00000 203 4.8304 0.00000 204 4.8472 0.00000 205 4.9068 0.00000 206 4.9716 0.00000 207 5.0688 0.00000 208 5.0851 0.00000 209 5.1752 0.00000 210 5.1918 0.00000 211 5.2893 0.00000 212 5.3368 0.00000 213 5.4358 0.00000 214 5.4886 0.00000 215 5.5175 0.00000 216 5.5702 0.00000 217 5.5801 0.00000 218 5.6121 0.00000 219 5.6749 0.00000 220 5.7491 0.00000 221 5.7569 0.00000 222 5.8354 0.00000 223 5.8544 0.00000 224 5.9606 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.001 0.006 -0.005 9.683 30.962 0.001 0.011 -0.008 0.002 0.023 -0.017 0.000 0.001 6.910 0.001 -0.000 10.344 0.001 -0.001 0.002 0.011 0.001 6.911 0.001 0.001 10.346 0.002 -0.002 -0.008 -0.000 0.001 6.910 -0.001 0.002 10.344 0.001 0.002 10.344 0.001 -0.001 14.564 0.002 -0.001 0.006 0.023 0.001 10.346 0.002 0.002 14.566 0.003 -0.005 -0.017 -0.001 0.002 10.344 -0.001 0.003 14.562 -0.000 -0.001 -0.005 0.000 0.002 -0.006 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.887 -0.041 -0.002 -0.041 0.026 -0.000 0.005 -0.004 0.007 0.005 -0.008 -0.017 0.015 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.095 0.001 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 -0.000 -0.008 -0.041 0.001 0.001 0.097 -0.010 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.003 -0.010 0.111 -0.000 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.005 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.003 0.011 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.017 0.001 -0.000 0.020 -0.018 0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289614 Edisp (eV): -5.15158 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78103.88049 78037.52779-84661.18652 -168.64945 604.64909 43.08305 Hartree 82846.57990 83016.22873-77112.07632 -53.48462 290.83877 47.21772 E(xc) -1468.75428 -1470.24270 -1471.69009 -0.65231 1.67485 -0.04231 Local ************************157447.19561 192.11915 -819.55293 -96.13063 n-local -843.45559 -837.82065 -853.12896 -1.62177 2.71579 0.84537 augment 205.00435 212.97679 217.30983 1.91785 -5.07780 0.48015 Kinetic 6037.91809 6139.16676 6220.53688 29.47849 -75.99072 5.64128 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69622 -6.79584 -5.78577 0.03986 0.11830 -0.05488 ------------------------------------------------------------------------------------- Total 1.51927 -6.00392 -6.08669 -0.85281 -0.62466 1.03977 in kB 1.31144 -5.18260 -5.25405 -0.73614 -0.53921 0.89753 external pressure = -3.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.450E+01 -.322E+01 0.149E+03 -.357E+01 0.311E+01 -.150E+03 -.926E+00 0.467E-01 0.139E+01 -.234E-03 0.366E-03 -.294E-03 0.450E+01 -.322E+01 0.149E+03 -.357E+01 0.311E+01 -.150E+03 -.926E+00 0.467E-01 0.139E+01 -.115E-03 -.395E-03 -.361E-03 0.502E+01 -.311E+01 -.277E+03 -.508E+01 0.259E+01 0.275E+03 0.489E-02 0.481E+00 0.129E+01 0.229E-03 0.731E-04 0.123E-02 0.502E+01 -.311E+01 -.277E+03 -.508E+01 0.259E+01 0.275E+03 0.489E-02 0.481E+00 0.129E+01 0.230E-03 0.550E-04 0.122E-02 0.207E+00 -.117E+02 -.281E+03 -.420E+00 0.139E+02 0.276E+03 0.254E+00 -.211E+01 0.489E+01 -.739E-03 -.700E-03 0.397E-02 0.201E+01 0.835E+01 0.989E+03 -.342E+01 -.103E+02 -.995E+03 0.154E+01 0.178E+01 0.602E+01 -.627E-03 0.352E-02 -.331E-02 0.207E+00 -.117E+02 -.281E+03 -.420E+00 0.139E+02 0.276E+03 0.254E+00 -.211E+01 0.489E+01 -.769E-03 -.844E-03 0.381E-02 0.201E+01 0.835E+01 0.989E+03 -.342E+01 -.103E+02 -.995E+03 0.154E+01 0.178E+01 0.602E+01 -.682E-03 0.337E-02 0.130E-03 -.184E+03 0.110E+03 -.198E+03 0.219E+03 -.131E+03 0.190E+03 -.352E+02 0.217E+02 0.858E+01 -.564E-03 0.250E-02 -.477E-03 0.206E+03 -.172E+03 0.109E+04 -.237E+03 0.203E+03 -.110E+04 0.311E+02 -.307E+02 0.135E+02 0.329E-03 0.120E-02 -.254E-02 -.184E+03 0.110E+03 -.198E+03 0.219E+03 -.131E+03 0.190E+03 -.352E+02 0.217E+02 0.858E+01 -.578E-03 0.253E-02 -.262E-03 0.206E+03 -.172E+03 0.109E+04 -.237E+03 0.203E+03 -.110E+04 0.311E+02 -.307E+02 0.135E+02 0.297E-02 -.318E-02 -.276E-02 -.238E+02 -.817E+02 -.840E+03 0.265E+02 0.922E+02 0.873E+03 -.269E+01 -.105E+02 -.336E+02 0.377E-02 0.420E-02 0.785E-02 0.251E+01 0.215E+03 0.127E+04 -.346E+01 -.253E+03 -.131E+04 0.970E+00 0.379E+02 0.376E+02 0.127E-02 -.191E-02 -.423E-02 -.238E+02 -.817E+02 -.840E+03 0.265E+02 0.922E+02 0.873E+03 -.269E+01 -.105E+02 -.336E+02 0.377E-02 0.412E-02 0.781E-02 0.251E+01 0.215E+03 0.127E+04 -.346E+01 -.253E+03 -.131E+04 0.970E+00 0.379E+02 0.376E+02 0.125E-02 -.697E-02 -.690E-02 -.513E+01 -.201E+03 0.554E+02 0.639E+01 0.241E+03 -.862E+02 -.132E+01 -.397E+02 0.307E+02 -.164E-02 0.377E-03 0.345E-02 0.513E+02 0.113E+03 0.502E+03 -.569E+02 -.127E+03 -.472E+03 0.558E+01 0.139E+02 -.299E+02 -.160E-02 0.360E-03 0.804E-03 -.513E+01 -.201E+03 0.554E+02 0.639E+01 0.241E+03 -.862E+02 -.132E+01 -.397E+02 0.307E+02 -.171E-02 -.289E-04 0.343E-02 0.513E+02 0.113E+03 0.502E+03 -.569E+02 -.127E+03 -.472E+03 0.558E+01 0.139E+02 -.299E+02 -.245E-02 -.244E-02 0.559E-02 0.176E+03 0.132E+03 -.211E+03 -.208E+03 -.159E+03 0.202E+03 0.323E+02 0.264E+02 0.833E+01 0.204E-02 0.429E-02 0.731E-02 -.251E+03 -.901E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.179E+02 0.592E+01 -.189E-02 -.323E-02 -.371E-03 0.176E+03 0.132E+03 -.211E+03 -.208E+03 -.159E+03 0.202E+03 0.323E+02 0.264E+02 0.833E+01 0.199E-02 0.427E-02 0.705E-02 -.251E+03 -.901E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.179E+02 0.592E+01 0.141E-02 -.683E-03 0.543E-03 -.241E+02 -.228E+02 0.239E+03 0.168E+02 0.259E+02 -.279E+03 0.728E+01 -.305E+01 0.396E+02 0.692E-03 -.400E-02 -.767E-03 0.246E+02 0.347E+02 0.567E+03 -.173E+02 -.444E+02 -.540E+03 -.741E+01 0.981E+01 -.272E+02 0.374E-02 0.505E-03 -.395E-02 -.241E+02 -.228E+02 0.239E+03 0.168E+02 0.259E+02 -.279E+03 0.728E+01 -.305E+01 0.396E+02 0.445E-03 -.482E-02 -.270E-03 0.246E+02 0.347E+02 0.567E+03 -.173E+02 -.444E+02 -.540E+03 -.741E+01 0.981E+01 -.272E+02 0.543E-02 -.307E-02 -.458E-02 -.300E+02 0.399E+02 0.695E+02 0.679E+02 -.589E+02 -.627E+02 -.378E+02 0.190E+02 -.688E+01 -.211E-02 -.571E-03 0.147E-02 0.565E+02 -.539E+02 0.790E+03 -.824E+02 0.670E+02 -.784E+03 0.259E+02 -.132E+02 -.657E+01 -.576E-03 0.273E-02 0.944E-03 -.300E+02 0.399E+02 0.695E+02 0.679E+02 -.589E+02 -.627E+02 -.378E+02 0.190E+02 -.688E+01 -.231E-02 0.211E-03 0.131E-02 0.565E+02 -.539E+02 0.790E+03 -.824E+02 0.670E+02 -.784E+03 0.259E+02 -.132E+02 -.657E+01 0.106E-02 0.755E-02 0.607E-03 0.405E+02 -.219E+02 0.205E+03 -.609E+02 0.399E+02 -.179E+03 0.204E+02 -.180E+02 -.267E+02 0.976E-03 -.745E-03 0.403E-02 -.474E+02 -.724E+01 0.493E+03 0.328E+02 -.799E+01 -.467E+03 0.147E+02 0.152E+02 -.254E+02 -.938E-03 0.375E-05 -.181E-02 0.405E+02 -.219E+02 0.205E+03 -.609E+02 0.399E+02 -.179E+03 0.204E+02 -.180E+02 -.267E+02 0.948E-03 -.160E-02 0.217E-02 -.474E+02 -.724E+01 0.493E+03 0.328E+02 -.799E+01 -.467E+03 0.147E+02 0.152E+02 -.254E+02 0.296E-03 -.247E-03 0.176E-03 0.827E+01 -.516E+00 -.748E+03 -.260E+02 0.291E+01 0.774E+03 0.177E+02 -.235E+01 -.268E+02 -.575E-03 -.352E-03 0.270E-02 0.149E+01 -.154E+01 -.107E+04 -.136E+02 0.290E+02 0.109E+04 0.121E+02 -.274E+02 -.233E+02 0.152E-02 -.574E-02 -.107E-02 0.827E+01 -.516E+00 -.748E+03 -.260E+02 0.291E+01 0.774E+03 0.177E+02 -.235E+01 -.268E+02 -.579E-03 -.419E-03 0.274E-02 0.149E+01 -.154E+01 -.107E+04 -.136E+02 0.290E+02 0.109E+04 0.121E+02 -.274E+02 -.233E+02 0.151E-02 -.575E-02 -.110E-02 0.406E+01 -.663E+01 -.788E+03 0.104E+02 0.929E+01 0.817E+03 -.145E+02 -.269E+01 -.287E+02 -.281E-02 -.216E-02 0.961E-02 -.309E+02 0.715E+01 -.105E+04 0.669E+02 0.425E+01 0.105E+04 -.361E+02 -.115E+02 -.446E+01 0.622E-04 0.533E-02 0.723E-02 0.406E+01 -.663E+01 -.788E+03 0.104E+02 0.929E+01 0.817E+03 -.145E+02 -.269E+01 -.287E+02 -.282E-02 -.209E-02 0.957E-02 -.309E+02 0.715E+01 -.105E+04 0.669E+02 0.425E+01 0.105E+04 -.361E+02 -.115E+02 -.446E+01 0.587E-04 0.534E-02 0.725E-02 0.360E+01 -.473E+02 -.108E+04 0.102E+01 0.636E+02 0.104E+04 -.457E+01 -.164E+02 0.386E+02 0.857E-02 -.533E-02 0.329E-02 0.103E+02 0.118E+01 -.451E+03 -.114E+02 0.316E+01 0.481E+03 0.108E+01 -.427E+01 -.293E+02 -.300E-02 0.151E-02 0.878E-03 0.360E+01 -.473E+02 -.108E+04 0.102E+01 0.636E+02 0.104E+04 -.457E+01 -.164E+02 0.386E+02 0.857E-02 -.531E-02 0.329E-02 0.103E+02 0.118E+01 -.451E+03 -.114E+02 0.316E+01 0.481E+03 0.108E+01 -.427E+01 -.293E+02 -.302E-02 0.160E-02 0.102E-02 0.126E+02 -.428E+02 -.290E+02 -.149E+02 0.480E+02 0.347E+02 0.241E+01 -.523E+01 -.580E+01 0.199E-04 0.176E-03 0.676E-03 0.340E+01 0.188E+02 0.174E+03 -.153E+01 -.219E+02 -.179E+03 -.182E+01 0.317E+01 0.520E+01 -.260E-03 0.368E-03 -.104E-03 0.126E+02 -.428E+02 -.290E+02 -.149E+02 0.480E+02 0.347E+02 0.241E+01 -.523E+01 -.580E+01 0.410E-05 0.123E-03 0.757E-03 0.340E+01 0.188E+02 0.174E+03 -.153E+01 -.219E+02 -.179E+03 -.182E+01 0.317E+01 0.520E+01 0.368E-03 -.477E-03 -.508E-03 -.453E+02 0.366E+02 -.117E+01 0.506E+02 -.417E+02 0.454E+01 -.538E+01 0.513E+01 -.340E+01 0.562E-04 -.295E-04 0.291E-03 0.372E+02 -.205E+02 0.122E+03 -.420E+02 0.253E+02 -.124E+03 0.483E+01 -.476E+01 0.168E+01 -.134E-04 0.388E-03 -.444E-03 -.453E+02 0.366E+02 -.117E+01 0.506E+02 -.417E+02 0.454E+01 -.538E+01 0.513E+01 -.340E+01 0.174E-04 -.164E-03 0.332E-03 0.372E+02 -.205E+02 0.122E+03 -.420E+02 0.253E+02 -.124E+03 0.483E+01 -.476E+01 0.168E+01 0.217E-03 -.359E-03 -.121E-03 0.625E+02 0.321E+02 0.578E+02 -.693E+02 -.357E+02 -.614E+02 0.675E+01 0.351E+01 0.354E+01 0.469E-04 -.105E-03 0.243E-03 -.364E+02 -.182E+02 0.114E+03 0.427E+02 0.213E+02 -.113E+03 -.630E+01 -.323E+01 -.888E+00 -.435E-03 -.103E-03 -.289E-04 0.625E+02 0.321E+02 0.578E+02 -.693E+02 -.357E+02 -.614E+02 0.675E+01 0.351E+01 0.354E+01 0.785E-05 0.673E-04 0.224E-03 -.364E+02 -.182E+02 0.114E+03 0.427E+02 0.213E+02 -.113E+03 -.630E+01 -.323E+01 -.888E+00 0.446E-04 0.615E-03 -.381E-03 0.245E+02 -.581E+02 -.130E+02 -.266E+02 0.656E+02 0.157E+02 0.215E+01 -.746E+01 -.275E+01 -.447E-04 -.393E-04 0.496E-03 -.111E+02 0.300E+02 0.194E+03 0.120E+02 -.360E+02 -.199E+03 -.817E+00 0.604E+01 0.457E+01 -.278E-03 -.666E-03 -.613E-03 0.245E+02 -.581E+02 -.130E+02 -.266E+02 0.656E+02 0.157E+02 0.215E+01 -.746E+01 -.275E+01 -.706E-04 0.407E-04 0.415E-03 -.111E+02 0.300E+02 0.194E+03 0.120E+02 -.360E+02 -.199E+03 -.817E+00 0.604E+01 0.457E+01 0.119E-03 0.544E-03 -.602E-03 -.672E+02 -.589E+00 0.583E+02 0.749E+02 -.182E+00 -.599E+02 -.766E+01 0.803E+00 0.155E+01 0.482E-04 -.482E-04 0.345E-03 -.265E-01 -.275E+01 0.157E+03 -.303E+01 0.324E+01 -.162E+03 0.304E+01 -.457E+00 0.477E+01 -.223E-03 -.673E-04 -.700E-03 -.672E+02 -.589E+00 0.583E+02 0.749E+02 -.182E+00 -.599E+02 -.766E+01 0.803E+00 0.155E+01 -.356E-04 -.191E-03 0.236E-05 -.272E-01 -.275E+01 0.157E+03 -.303E+01 0.324E+01 -.162E+03 0.304E+01 -.457E+00 0.477E+01 0.340E-03 -.102E-03 -.573E-04 0.303E+02 0.369E+02 0.844E+02 -.329E+02 -.416E+02 -.885E+02 0.257E+01 0.472E+01 0.410E+01 -.733E-04 -.114E-03 0.104E-03 -.601E+02 -.394E+02 0.107E+03 0.669E+02 0.438E+02 -.108E+03 -.674E+01 -.428E+01 0.131E+01 0.116E-03 -.491E-04 -.429E-03 0.303E+02 0.369E+02 0.844E+02 -.329E+02 -.416E+02 -.885E+02 0.257E+01 0.472E+01 0.410E+01 -.345E-04 -.158E-03 -.441E-03 -.601E+02 -.394E+02 0.107E+03 0.669E+02 0.438E+02 -.108E+03 -.674E+01 -.428E+01 0.131E+01 0.157E-03 0.746E-04 -.202E-03 0.307E+01 -.170E+02 -.471E+02 -.416E+01 0.209E+02 0.419E+02 0.109E+01 -.394E+01 0.521E+01 0.139E-03 -.286E-03 0.944E-03 0.187E+02 0.764E+02 -.173E+03 -.202E+02 -.846E+02 0.173E+03 0.154E+01 0.810E+01 0.184E+00 0.241E-03 0.439E-03 0.357E-03 0.307E+01 -.170E+02 -.471E+02 -.416E+01 0.209E+02 0.419E+02 0.109E+01 -.394E+01 0.521E+01 0.138E-03 -.298E-03 0.960E-03 0.187E+02 0.764E+02 -.173E+03 -.202E+02 -.846E+02 0.173E+03 0.154E+01 0.810E+01 0.184E+00 0.241E-03 0.439E-03 0.351E-03 -.505E+02 0.179E+02 -.993E+02 0.566E+02 -.220E+02 0.977E+02 -.609E+01 0.409E+01 0.157E+01 0.445E-04 0.200E-05 0.806E-03 -.449E+02 -.269E+01 -.130E+03 0.506E+02 0.364E+01 0.126E+03 -.556E+01 -.904E+00 0.431E+01 -.263E-03 -.261E-03 0.921E-03 -.505E+02 0.179E+02 -.993E+02 0.566E+02 -.220E+02 0.977E+02 -.609E+01 0.409E+01 0.157E+01 0.428E-04 -.126E-04 0.810E-03 -.449E+02 -.269E+01 -.130E+03 0.506E+02 0.364E+01 0.126E+03 -.556E+01 -.904E+00 0.431E+01 -.264E-03 -.266E-03 0.915E-03 0.421E+02 0.201E+02 -.112E+03 -.477E+02 -.242E+02 0.110E+03 0.561E+01 0.419E+01 0.131E+01 -.122E-03 0.998E-04 0.988E-03 0.696E+02 -.211E+02 -.219E+03 -.766E+02 0.232E+02 0.223E+03 0.708E+01 -.199E+01 -.379E+01 -.199E-03 0.168E-03 0.474E-03 0.421E+02 0.201E+02 -.112E+03 -.477E+02 -.242E+02 0.110E+03 0.561E+01 0.419E+01 0.131E+01 -.123E-03 0.113E-03 0.985E-03 0.696E+02 -.211E+02 -.219E+03 -.766E+02 0.232E+02 0.223E+03 0.708E+01 -.199E+01 -.379E+01 -.199E-03 0.169E-03 0.477E-03 -.135E+01 -.248E+02 -.492E+02 0.229E+01 0.293E+02 0.435E+02 -.967E+00 -.455E+01 0.568E+01 -.139E-03 0.145E-03 0.920E-03 0.576E+01 0.480E+02 -.129E+03 -.738E+01 -.537E+02 0.125E+03 0.165E+01 0.579E+01 0.400E+01 -.137E-03 -.491E-03 0.204E-03 -.135E+01 -.248E+02 -.492E+02 0.229E+01 0.293E+02 0.435E+02 -.967E+00 -.455E+01 0.568E+01 -.141E-03 0.158E-03 0.903E-03 0.576E+01 0.480E+02 -.129E+03 -.738E+01 -.537E+02 0.125E+03 0.165E+01 0.579E+01 0.400E+01 -.138E-03 -.492E-03 0.210E-03 0.702E+02 -.104E+02 -.230E+03 -.770E+02 0.112E+02 0.234E+03 0.677E+01 -.769E+00 -.470E+01 0.143E-03 -.855E-04 0.538E-03 0.373E+02 0.757E+00 0.675E+00 -.436E+02 -.108E+01 -.580E+01 0.623E+01 0.349E+00 0.514E+01 0.291E-03 0.151E-04 0.925E-03 0.702E+02 -.104E+02 -.230E+03 -.770E+02 0.112E+02 0.234E+03 0.677E+01 -.769E+00 -.470E+01 0.143E-03 -.841E-04 0.538E-03 0.373E+02 0.757E+00 0.675E+00 -.436E+02 -.108E+01 -.580E+01 0.623E+01 0.349E+00 0.514E+01 0.284E-03 0.369E-04 0.959E-03 -.613E+02 0.292E+02 -.231E+03 0.673E+02 -.326E+02 0.235E+03 -.608E+01 0.342E+01 -.448E+01 -.210E-04 0.165E-03 -.167E-03 -.318E+02 0.144E+02 -.175E+02 0.381E+02 -.163E+02 0.138E+02 -.628E+01 0.194E+01 0.366E+01 -.181E-03 0.521E-04 0.754E-03 -.613E+02 0.292E+02 -.231E+03 0.673E+02 -.326E+02 0.235E+03 -.608E+01 0.342E+01 -.448E+01 -.211E-04 0.163E-03 -.167E-03 -.318E+02 0.144E+02 -.175E+02 0.381E+02 -.163E+02 0.138E+02 -.628E+01 0.194E+01 0.366E+01 -.181E-03 0.364E-04 0.716E-03 ----------------------------------------------------------------------------------------------- 0.158E+02 0.798E+02 0.809E+02 -.426E-12 0.188E-12 0.485E-12 -.158E+02 -.798E+02 -.809E+02 0.205E-01 -.694E-02 0.920E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07799 -0.08522 15.09139 0.018616 -0.061865 0.037974 3.52725 4.86507 15.09139 0.018616 -0.061865 0.037974 6.81934 9.11744 21.17797 -0.048233 -0.050011 0.052702 3.21411 4.16714 21.17797 -0.048233 -0.050011 0.052702 3.15631 8.09845 18.84128 0.050134 0.044031 0.093456 3.86119 1.67376 12.54957 0.132306 -0.167162 -0.084698 6.76154 3.14815 18.84128 0.050134 0.044031 0.093456 0.25595 6.62405 12.54957 0.132306 -0.167162 -0.084698 0.78265 2.31768 18.67608 0.013926 0.031832 0.070756 6.43473 7.66477 12.37013 -0.093102 0.065917 0.022682 4.38789 7.26798 18.67608 0.013926 0.031832 0.070756 2.82950 2.71448 12.37013 -0.093102 0.065917 0.022682 3.15726 8.63847 20.29510 -0.013989 0.007538 -0.076577 3.83309 0.62889 11.54959 0.021534 0.119979 0.117165 6.76249 3.68817 20.29510 -0.013989 0.007538 -0.076577 0.22786 5.57919 11.54959 0.021534 0.119979 0.117165 3.13808 9.23578 17.94426 -0.056975 -0.098344 -0.047735 3.62668 1.02582 13.96164 -0.017216 0.012674 0.059952 6.74331 4.28548 17.94426 -0.056975 -0.098344 -0.047735 0.02144 5.97611 13.96164 -0.017216 0.012674 0.059952 1.97802 7.18973 18.71804 -0.042770 0.010835 0.092565 5.21547 2.33774 12.65948 -0.013691 0.025492 -0.003272 5.58326 2.23943 18.71804 -0.042770 0.010835 0.092565 1.61024 7.28804 12.65948 -0.013691 0.025492 -0.003272 1.39448 0.77889 16.35565 -0.057657 0.002918 0.067109 5.38622 8.94881 14.33347 -0.028915 0.032110 -0.005981 4.99972 5.72918 16.35565 -0.057657 0.002918 0.067109 1.78099 3.99851 14.33347 -0.028915 0.032110 -0.005981 2.24621 4.91823 16.91649 0.065656 0.052312 0.003788 4.85886 4.83751 13.62589 -0.039239 -0.116824 -0.006308 5.85144 -0.03207 16.91649 0.065656 0.052312 0.003788 1.25363 9.78780 13.62589 -0.039239 -0.116824 -0.006308 0.55696 7.85663 15.76774 0.021762 -0.035286 -0.062530 6.63899 1.95738 14.72668 0.023674 -0.084339 0.057850 4.16220 2.90634 15.76774 0.021762 -0.035286 -0.062530 3.03376 6.90768 14.72668 0.023674 -0.084339 0.057850 1.13463 0.58280 20.59355 0.029645 0.033123 -0.060965 1.22435 8.01444 21.97061 -0.051306 0.032477 0.013984 4.73986 5.53309 20.59355 0.029645 0.033123 -0.060965 4.82959 3.06415 21.97061 -0.051306 0.032477 0.013984 1.60350 5.36049 20.69402 0.007973 -0.036720 0.039848 1.95704 2.69737 22.12734 -0.095863 -0.094474 -0.095348 5.20873 0.41019 20.69402 0.007973 -0.036720 0.039848 5.56228 7.64766 22.12734 -0.095863 -0.094474 -0.095348 3.23831 5.22208 23.11444 0.068204 -0.053194 -0.042323 3.23208 3.08614 19.47757 -0.039751 0.080750 0.098044 6.84354 0.27179 23.11444 0.068204 -0.053194 -0.042323 6.83731 8.03643 19.47757 -0.039751 0.080750 0.098044 1.11340 1.38972 17.06642 0.010543 -0.037949 -0.092377 5.68476 8.44333 13.48931 0.059750 0.019984 0.051291 4.71863 6.34001 17.06642 0.010543 -0.037949 -0.092377 2.07953 3.49304 13.48931 0.059750 0.019984 0.051291 2.03168 0.17142 16.78503 -0.010245 0.016873 -0.047376 4.69461 9.64066 14.07834 0.052813 0.021495 -0.061799 5.63691 5.12171 16.78503 -0.010245 0.016873 -0.047376 1.08937 4.69037 14.07834 0.052813 0.021495 -0.061799 1.44779 4.53213 16.51140 -0.104160 -0.061614 -0.021599 5.75333 5.27749 13.74614 -0.048029 -0.050355 -0.046883 5.05302 9.48243 16.51140 -0.104160 -0.061614 -0.021599 2.14809 0.32720 13.74614 -0.048029 -0.050355 -0.046883 1.97003 5.80181 17.23397 -0.002043 -0.011295 -0.054053 4.98191 4.04246 13.03913 0.026686 0.087831 0.083313 5.57526 0.85151 17.23397 -0.002043 -0.011295 -0.054053 1.37668 8.99275 13.03913 0.026686 0.087831 0.083313 1.52012 7.75367 15.56760 -0.017217 0.055425 -0.011394 6.08203 2.05538 13.84807 -0.029863 0.017141 -0.069745 5.12535 2.80337 15.56760 -0.017217 0.055425 -0.011394 2.47679 7.00568 13.84807 -0.029863 0.017141 -0.069745 0.18893 7.14654 15.13553 -0.039369 0.014467 0.033123 0.24518 2.47795 14.55843 0.017615 0.022148 0.027710 3.79417 2.19624 15.13553 -0.039369 0.014467 0.033123 3.85042 7.42824 14.55843 0.017615 0.022148 0.027710 0.97476 1.18672 19.78605 -0.012054 -0.034691 0.012087 1.04812 7.05326 21.93979 -0.000937 -0.098733 -0.083079 4.57999 6.13702 19.78605 -0.012054 -0.034691 0.012087 4.65335 2.10296 21.93979 -0.000937 -0.098733 -0.083079 1.94201 0.03920 20.37324 -0.010066 0.007610 -0.047846 2.00753 8.12941 21.34709 0.088599 0.034639 0.052557 5.54724 4.98949 20.37324 -0.010066 0.007610 -0.047846 5.61276 3.17912 21.34709 0.088599 0.034639 0.052557 0.81171 4.77254 20.48978 0.015084 0.050328 -0.013700 1.11723 2.92755 22.56614 0.096230 0.046996 -0.036042 4.41694 -0.17775 20.48978 0.015084 0.050328 -0.013700 4.72246 7.87784 22.56614 0.096230 0.046996 -0.036042 1.72759 5.97578 19.91186 -0.008696 -0.026372 -0.009852 1.70862 1.89586 21.57142 0.047608 0.120602 0.022655 5.33282 1.02548 19.91186 -0.008696 -0.026372 -0.009852 5.31385 6.84616 21.57142 0.047608 0.120602 0.022655 2.45036 5.29617 23.68539 0.052521 0.000676 -0.036924 2.47917 3.04214 18.84572 -0.045644 0.041151 0.035092 6.05560 0.34588 23.68539 0.052521 0.000676 -0.036924 6.08440 7.99243 18.84572 -0.045644 0.041151 0.035092 0.33126 -0.13382 23.66496 -0.033005 -0.024267 -0.007724 0.45698 7.78161 18.99168 0.039153 0.034142 -0.019576 3.93650 4.81648 23.66496 -0.033005 -0.024267 -0.007724 4.06221 2.83131 18.99168 0.039153 0.034142 -0.019576 ----------------------------------------------------------------------------------- total drift: -0.002164 -0.000316 0.000720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3451511735 eV energy without entropy= -504.3250432550 energy(sigma->0) = -504.33509721 d Force = 0.3059062E-02[ 0.340E-03, 0.578E-02] d Energy = 0.3084243E-02-0.252E-04 d Force =-0.7051273E+01[-0.701E+01,-0.709E+01] d Ewald =-0.7051291E+01 0.175E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5553652E-02 (-0.4104715E+00) number of electron 319.9999991 magnetization augmentation part 24.2648217 magnetization free energy = -0.499199127869E+03 energy without entropy= -0.499180499059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1057513E-01 (-0.8539053E-02) number of electron 319.9999991 magnetization augmentation part 24.2324884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6450 0.6450 free energy = -0.499209702998E+03 energy without entropy= -0.499188243610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1149242E-03 (-0.1155465E-02) number of electron 319.9999991 magnetization augmentation part 24.2895856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 1.1189 0.2493 free energy = -0.499209588074E+03 energy without entropy= -0.499197680697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3602446E-02 (-0.2104980E-03) number of electron 319.9999991 magnetization augmentation part 24.2477158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 1.9845 0.9236 0.2210 free energy = -0.499205985628E+03 energy without entropy= -0.499184803811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2011305E-03 (-0.1239873E-03) number of electron 319.9999991 magnetization augmentation part 24.2650251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 2.1357 0.9290 0.9290 0.2168 free energy = -0.499205784498E+03 energy without entropy= -0.499187187174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1804574E-03 (-0.2904930E-04) number of electron 319.9999991 magnetization augmentation part 24.2557917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 2.1816 0.9656 0.9656 0.2164 0.5191 free energy = -0.499205604040E+03 energy without entropy= -0.499185421686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3391450E-04 (-0.7406375E-04) number of electron 319.9999991 magnetization augmentation part 24.2562409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 2.2644 1.1322 1.1322 0.7425 0.2165 0.1462 free energy = -0.499205637955E+03 energy without entropy= -0.499185550604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4664258E-04 (-0.3637354E-04) number of electron 319.9999991 magnetization augmentation part 24.2571784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 2.3518 1.2830 1.2830 0.8614 0.8614 0.2165 0.1442 free energy = -0.499205591312E+03 energy without entropy= -0.499185606272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2060769E-06 (-0.7145420E-06) number of electron 319.9999991 magnetization augmentation part 24.2571784 magnetization free energy = -0.499205591518E+03 energy without entropy= -0.499185538854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5760 2 -41.5760 3 -44.6679 4 -44.6679 5 -99.8800 6 -96.0499 7 -99.8800 8 -96.0496 9 -79.6249 10 -75.7684 11 -79.6249 12 -75.7683 13 -79.8452 14 -75.4029 15 -79.8452 16 -75.4030 17 -79.2151 18 -76.1638 19 -79.2151 20 -76.1638 21 -79.6132 22 -75.9861 23 -79.6132 24 -75.9862 25 -78.3410 26 -77.0915 27 -78.3410 28 -77.0915 29 -78.7092 30 -76.5327 31 -78.7092 32 -76.5327 33 -77.3967 34 -77.4542 35 -77.3968 36 -77.4541 37 -80.6798 38 -80.7246 39 -80.6798 40 -80.7246 41 -80.5141 42 -80.8671 43 -80.5141 44 -80.8671 45 -81.6767 46 -79.8526 47 -81.6767 48 -79.8526 49 -42.2507 50 -39.7245 51 -42.2507 52 -39.7246 53 -42.0917 54 -40.1254 55 -42.0917 56 -40.1254 57 -42.4421 58 -39.7024 59 -42.4421 60 -39.7024 61 -42.4744 62 -39.8252 63 -42.4744 64 -39.8251 65 -41.1109 66 -39.7243 67 -41.1109 68 -39.7243 69 -40.2372 70 -41.1921 71 -40.2372 72 -41.1920 73 -43.3826 74 -44.4997 75 -43.3826 76 -44.4997 77 -44.0138 78 -43.7825 79 -44.0138 80 -43.7825 81 -43.5892 82 -44.9006 83 -43.5892 84 -44.9006 85 -43.6396 86 -43.8681 87 -43.6396 88 -43.8681 89 -45.4992 90 -43.2779 91 -45.4992 92 -43.2779 93 -45.3773 94 -43.0281 95 -45.3773 96 -43.0281 E-fermi : -1.8834 XC(G=0): -4.3425 alpha+bet : -3.1374 Fermi energy: -1.8833852431 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2996 2.00000 2 -28.2840 2.00000 3 -26.3358 2.00000 4 -26.3272 2.00000 5 -25.6502 2.00000 6 -25.5979 2.00000 7 -25.4767 2.00000 8 -25.4014 2.00000 9 -25.2264 2.00000 10 -25.1201 2.00000 11 -25.0306 2.00000 12 -25.0169 2.00000 13 -24.5222 2.00000 14 -24.5216 2.00000 15 -24.4644 2.00000 16 -24.4457 2.00000 17 -24.1514 2.00000 18 -24.1454 2.00000 19 -24.1333 2.00000 20 -24.1144 2.00000 21 -23.9478 2.00000 22 -23.8858 2.00000 23 -23.4370 2.00000 24 -23.4206 2.00000 25 -23.0944 2.00000 26 -23.0784 2.00000 27 -22.1715 2.00000 28 -22.1562 2.00000 29 -21.8596 2.00000 30 -21.8532 2.00000 31 -21.6200 2.00000 32 -21.5363 2.00000 33 -21.2105 2.00000 34 -21.1222 2.00000 35 -20.3806 2.00000 36 -20.3555 2.00000 37 -20.3278 2.00000 38 -20.2916 2.00000 39 -20.1278 2.00000 40 -20.0383 2.00000 41 -14.6215 2.00000 42 -14.2528 2.00000 43 -14.1658 2.00000 44 -14.1474 2.00000 45 -13.6778 2.00000 46 -13.4716 2.00000 47 -13.2882 2.00000 48 -13.2606 2.00000 49 -13.1753 2.00000 50 -12.9116 2.00000 51 -12.8729 2.00000 52 -12.6732 2.00000 53 -12.6431 2.00000 54 -12.5199 2.00000 55 -11.8182 2.00000 56 -11.6722 2.00000 57 -11.5921 2.00000 58 -11.4547 2.00000 59 -11.4009 2.00000 60 -11.3863 2.00000 61 -11.2567 2.00000 62 -11.2468 2.00000 63 -11.1442 2.00000 64 -11.0259 2.00000 65 -10.8414 2.00000 66 -10.8180 2.00000 67 -10.5895 2.00000 68 -10.5680 2.00000 69 -10.4889 2.00000 70 -10.3767 2.00000 71 -10.1691 2.00000 72 -10.1237 2.00000 73 -10.0182 2.00000 74 -9.9817 2.00000 75 -9.9711 2.00000 76 -9.9634 2.00000 77 -9.9276 2.00000 78 -9.7755 2.00000 79 -9.6120 2.00000 80 -9.6102 2.00000 81 -9.6016 2.00000 82 -9.5017 2.00000 83 -9.4484 2.00000 84 -9.3999 2.00000 85 -9.1421 2.00000 86 -8.6861 2.00000 87 -8.6650 2.00000 88 -8.5099 2.00000 89 -8.4902 2.00000 90 -8.4017 2.00000 91 -8.3641 2.00000 92 -8.2966 2.00000 93 -8.2446 2.00000 94 -8.1889 2.00000 95 -8.1750 2.00000 96 -8.1544 2.00000 97 -8.0871 2.00000 98 -8.0351 2.00000 99 -7.9614 2.00000 100 -7.8472 2.00000 101 -7.8272 2.00000 102 -7.7716 2.00000 103 -7.7589 2.00000 104 -7.7192 2.00000 105 -7.7097 2.00000 106 -7.6795 2.00000 107 -7.6270 2.00000 108 -7.6077 2.00000 109 -7.5980 2.00000 110 -7.5557 2.00000 111 -7.5250 2.00000 112 -7.4967 2.00000 113 -7.4004 2.00000 114 -7.2355 2.00000 115 -7.0838 2.00000 116 -6.9230 2.00000 117 -6.8598 2.00000 118 -6.8246 2.00000 119 -6.7294 2.00000 120 -6.7001 2.00000 121 -6.6657 2.00000 122 -6.6507 2.00000 123 -6.5275 2.00000 124 -6.4207 2.00000 125 -6.3192 2.00000 126 -6.1318 2.00000 127 -6.0332 2.00000 128 -6.0227 2.00000 129 -5.9295 2.00000 130 -5.9158 2.00000 131 -5.8632 2.00000 132 -5.7967 2.00000 133 -5.5381 2.00000 134 -5.5085 2.00000 135 -5.2230 2.00000 136 -5.2100 2.00000 137 -4.9763 2.00000 138 -4.9204 2.00000 139 -4.8278 2.00000 140 -4.7000 2.00000 141 -4.5979 2.00000 142 -4.4268 2.00000 143 -4.4169 2.00000 144 -4.3477 2.00000 145 -4.2338 2.00000 146 -4.1936 2.00000 147 -3.9734 2.00000 148 -3.9326 2.00000 149 -3.8143 2.00000 150 -3.8125 2.00000 151 -3.7133 2.00000 152 -3.7099 2.00000 153 -3.4571 2.00000 154 -3.3992 2.00000 155 -2.5091 2.00000 156 -2.4224 2.00000 157 -2.2367 2.00000 158 -2.1613 2.00000 159 -1.9511 1.94458 160 -1.9217 1.72161 161 -1.9013 1.38824 162 -0.7968 0.00000 163 -0.0619 0.00000 164 0.0203 0.00000 165 0.7042 0.00000 166 0.9706 0.00000 167 1.2743 0.00000 168 1.5724 0.00000 169 1.6467 0.00000 170 1.6692 0.00000 171 1.9894 0.00000 172 2.0335 0.00000 173 2.2704 0.00000 174 2.4141 0.00000 175 2.4527 0.00000 176 2.6986 0.00000 177 2.7062 0.00000 178 2.8115 0.00000 179 2.9322 0.00000 180 3.0288 0.00000 181 3.0299 0.00000 182 3.1033 0.00000 183 3.1195 0.00000 184 3.2855 0.00000 185 3.3650 0.00000 186 3.3966 0.00000 187 3.6033 0.00000 188 3.6116 0.00000 189 3.7113 0.00000 190 3.7799 0.00000 191 3.8028 0.00000 192 3.8737 0.00000 193 4.0091 0.00000 194 4.0369 0.00000 195 4.1894 0.00000 196 4.2222 0.00000 197 4.2498 0.00000 198 4.3539 0.00000 199 4.4832 0.00000 200 4.5181 0.00000 201 4.5289 0.00000 202 4.7777 0.00000 203 4.8370 0.00000 204 4.8441 0.00000 205 4.8679 0.00000 206 4.9105 0.00000 207 5.1233 0.00000 208 5.1516 0.00000 209 5.2579 0.00000 210 5.3300 0.00000 211 5.3685 0.00000 212 5.3787 0.00000 213 5.3932 0.00000 214 5.5175 0.00000 215 5.5648 0.00000 216 5.5699 0.00000 217 5.6532 0.00000 218 5.6728 0.00000 219 5.7236 0.00000 220 5.7762 0.00000 221 5.7776 0.00000 222 5.8048 0.00000 223 5.8668 0.00000 224 5.8876 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2935 2.00000 2 -28.2857 2.00000 3 -26.3334 2.00000 4 -26.3291 2.00000 5 -25.6397 2.00000 6 -25.6148 2.00000 7 -25.4528 2.00000 8 -25.4172 2.00000 9 -25.2043 2.00000 10 -25.1466 2.00000 11 -25.0404 2.00000 12 -25.0319 2.00000 13 -24.5698 2.00000 14 -24.5624 2.00000 15 -24.4590 2.00000 16 -24.4497 2.00000 17 -24.2087 2.00000 18 -24.2019 2.00000 19 -24.0293 2.00000 20 -24.0103 2.00000 21 -23.9186 2.00000 22 -23.8749 2.00000 23 -23.4364 2.00000 24 -23.4281 2.00000 25 -23.0888 2.00000 26 -23.0805 2.00000 27 -22.1652 2.00000 28 -22.1569 2.00000 29 -21.8833 2.00000 30 -21.8781 2.00000 31 -21.5790 2.00000 32 -21.5361 2.00000 33 -21.1856 2.00000 34 -21.1444 2.00000 35 -20.3639 2.00000 36 -20.3526 2.00000 37 -20.3360 2.00000 38 -20.3168 2.00000 39 -20.0994 2.00000 40 -20.0549 2.00000 41 -14.6137 2.00000 42 -14.4565 2.00000 43 -14.1620 2.00000 44 -14.1528 2.00000 45 -13.6608 2.00000 46 -13.5523 2.00000 47 -13.2804 2.00000 48 -13.2199 2.00000 49 -13.1087 2.00000 50 -13.0080 2.00000 51 -12.9035 2.00000 52 -12.8447 2.00000 53 -12.5152 2.00000 54 -12.4513 2.00000 55 -11.7772 2.00000 56 -11.7606 2.00000 57 -11.4512 2.00000 58 -11.4377 2.00000 59 -11.3526 2.00000 60 -11.3160 2.00000 61 -11.1900 2.00000 62 -11.1495 2.00000 63 -11.0232 2.00000 64 -11.0056 2.00000 65 -10.8200 2.00000 66 -10.7339 2.00000 67 -10.7027 2.00000 68 -10.6141 2.00000 69 -10.5131 2.00000 70 -10.4482 2.00000 71 -10.1833 2.00000 72 -10.0976 2.00000 73 -9.9720 2.00000 74 -9.9655 2.00000 75 -9.9510 2.00000 76 -9.9072 2.00000 77 -9.8464 2.00000 78 -9.8150 2.00000 79 -9.7108 2.00000 80 -9.6400 2.00000 81 -9.5819 2.00000 82 -9.5046 2.00000 83 -9.4261 2.00000 84 -9.3618 2.00000 85 -9.1160 2.00000 86 -8.8414 2.00000 87 -8.6288 2.00000 88 -8.5143 2.00000 89 -8.4928 2.00000 90 -8.3933 2.00000 91 -8.3876 2.00000 92 -8.3408 2.00000 93 -8.2294 2.00000 94 -8.1918 2.00000 95 -8.1048 2.00000 96 -8.0984 2.00000 97 -8.0504 2.00000 98 -8.0019 2.00000 99 -7.9891 2.00000 100 -7.9604 2.00000 101 -7.8955 2.00000 102 -7.8922 2.00000 103 -7.7940 2.00000 104 -7.7767 2.00000 105 -7.7107 2.00000 106 -7.6489 2.00000 107 -7.6052 2.00000 108 -7.5792 2.00000 109 -7.5778 2.00000 110 -7.5184 2.00000 111 -7.4903 2.00000 112 -7.4764 2.00000 113 -7.4470 2.00000 114 -7.3477 2.00000 115 -7.0068 2.00000 116 -6.9579 2.00000 117 -6.8289 2.00000 118 -6.8227 2.00000 119 -6.7271 2.00000 120 -6.7039 2.00000 121 -6.6864 2.00000 122 -6.6550 2.00000 123 -6.4006 2.00000 124 -6.3901 2.00000 125 -6.2609 2.00000 126 -6.1823 2.00000 127 -6.1277 2.00000 128 -6.0646 2.00000 129 -5.9321 2.00000 130 -5.9254 2.00000 131 -5.8927 2.00000 132 -5.8890 2.00000 133 -5.5731 2.00000 134 -5.5396 2.00000 135 -5.2100 2.00000 136 -5.1942 2.00000 137 -4.9930 2.00000 138 -4.9601 2.00000 139 -4.8283 2.00000 140 -4.7807 2.00000 141 -4.5388 2.00000 142 -4.4648 2.00000 143 -4.3603 2.00000 144 -4.3210 2.00000 145 -4.2473 2.00000 146 -4.2472 2.00000 147 -3.9601 2.00000 148 -3.9509 2.00000 149 -3.8085 2.00000 150 -3.7994 2.00000 151 -3.7218 2.00000 152 -3.7197 2.00000 153 -3.4334 2.00000 154 -3.4027 2.00000 155 -2.4800 2.00000 156 -2.4379 2.00000 157 -2.2139 2.00000 158 -2.1774 2.00000 159 -1.9497 1.93923 160 -1.9348 1.85422 161 -1.5445 0.00000 162 -0.7813 0.00000 163 -0.1587 0.00000 164 0.2331 0.00000 165 0.4176 0.00000 166 0.6633 0.00000 167 1.1450 0.00000 168 1.3442 0.00000 169 1.4708 0.00000 170 1.9574 0.00000 171 2.0061 0.00000 172 2.2715 0.00000 173 2.3416 0.00000 174 2.5216 0.00000 175 2.6073 0.00000 176 2.6431 0.00000 177 2.7550 0.00000 178 2.8283 0.00000 179 3.0466 0.00000 180 3.0470 0.00000 181 3.1090 0.00000 182 3.2290 0.00000 183 3.2531 0.00000 184 3.2782 0.00000 185 3.3884 0.00000 186 3.4564 0.00000 187 3.4876 0.00000 188 3.6529 0.00000 189 3.7237 0.00000 190 3.7783 0.00000 191 3.8131 0.00000 192 3.8262 0.00000 193 4.0453 0.00000 194 4.0653 0.00000 195 4.1747 0.00000 196 4.3352 0.00000 197 4.3762 0.00000 198 4.4334 0.00000 199 4.4816 0.00000 200 4.5816 0.00000 201 4.5937 0.00000 202 4.6100 0.00000 203 4.7343 0.00000 204 4.7855 0.00000 205 4.8105 0.00000 206 4.9732 0.00000 207 5.0438 0.00000 208 5.1030 0.00000 209 5.1245 0.00000 210 5.2332 0.00000 211 5.3405 0.00000 212 5.3992 0.00000 213 5.4292 0.00000 214 5.4546 0.00000 215 5.4638 0.00000 216 5.5565 0.00000 217 5.6621 0.00000 218 5.6662 0.00000 219 5.7164 0.00000 220 5.7193 0.00000 221 5.8434 0.00000 222 5.8674 0.00000 223 5.9614 0.00000 224 5.9645 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2918 2.00000 2 -28.2918 2.00000 3 -26.3315 2.00000 4 -26.3315 2.00000 5 -25.6263 2.00000 6 -25.6263 2.00000 7 -25.4476 2.00000 8 -25.4476 2.00000 9 -25.1450 2.00000 10 -25.1450 2.00000 11 -25.0430 2.00000 12 -25.0430 2.00000 13 -24.5218 2.00000 14 -24.5218 2.00000 15 -24.4552 2.00000 16 -24.4550 2.00000 17 -24.1524 2.00000 18 -24.1524 2.00000 19 -24.1208 2.00000 20 -24.1208 2.00000 21 -23.9136 2.00000 22 -23.9136 2.00000 23 -23.4292 2.00000 24 -23.4292 2.00000 25 -23.0868 2.00000 26 -23.0868 2.00000 27 -22.1644 2.00000 28 -22.1644 2.00000 29 -21.8567 2.00000 30 -21.8566 2.00000 31 -21.5770 2.00000 32 -21.5770 2.00000 33 -21.1697 2.00000 34 -21.1697 2.00000 35 -20.3653 2.00000 36 -20.3652 2.00000 37 -20.3097 2.00000 38 -20.3097 2.00000 39 -20.0828 2.00000 40 -20.0827 2.00000 41 -14.4809 2.00000 42 -14.4809 2.00000 43 -14.1574 2.00000 44 -14.1574 2.00000 45 -13.4730 2.00000 46 -13.4730 2.00000 47 -13.2774 2.00000 48 -13.2774 2.00000 49 -13.0793 2.00000 50 -13.0793 2.00000 51 -12.8322 2.00000 52 -12.8322 2.00000 53 -12.5819 2.00000 54 -12.5819 2.00000 55 -11.6611 2.00000 56 -11.6611 2.00000 57 -11.5468 2.00000 58 -11.5468 2.00000 59 -11.4319 2.00000 60 -11.4319 2.00000 61 -11.2399 2.00000 62 -11.2399 2.00000 63 -11.0391 2.00000 64 -11.0391 2.00000 65 -10.7669 2.00000 66 -10.7669 2.00000 67 -10.6507 2.00000 68 -10.6507 2.00000 69 -10.5555 2.00000 70 -10.5555 2.00000 71 -10.1219 2.00000 72 -10.1219 2.00000 73 -10.0090 2.00000 74 -10.0090 2.00000 75 -9.9434 2.00000 76 -9.9434 2.00000 77 -9.7013 2.00000 78 -9.7013 2.00000 79 -9.6269 2.00000 80 -9.6269 2.00000 81 -9.6184 2.00000 82 -9.6184 2.00000 83 -9.4437 2.00000 84 -9.4437 2.00000 85 -8.9785 2.00000 86 -8.9785 2.00000 87 -8.5549 2.00000 88 -8.5549 2.00000 89 -8.4153 2.00000 90 -8.4153 2.00000 91 -8.3086 2.00000 92 -8.3086 2.00000 93 -8.2668 2.00000 94 -8.2668 2.00000 95 -8.1263 2.00000 96 -8.1263 2.00000 97 -8.0427 2.00000 98 -8.0426 2.00000 99 -7.9256 2.00000 100 -7.9256 2.00000 101 -7.8169 2.00000 102 -7.8169 2.00000 103 -7.7096 2.00000 104 -7.7096 2.00000 105 -7.6377 2.00000 106 -7.6377 2.00000 107 -7.6154 2.00000 108 -7.6154 2.00000 109 -7.5779 2.00000 110 -7.5778 2.00000 111 -7.5314 2.00000 112 -7.5314 2.00000 113 -7.3550 2.00000 114 -7.3550 2.00000 115 -7.0588 2.00000 116 -7.0588 2.00000 117 -6.8490 2.00000 118 -6.8490 2.00000 119 -6.7318 2.00000 120 -6.7318 2.00000 121 -6.6517 2.00000 122 -6.6517 2.00000 123 -6.4419 2.00000 124 -6.4419 2.00000 125 -6.1578 2.00000 126 -6.1578 2.00000 127 -6.0750 2.00000 128 -6.0750 2.00000 129 -5.9247 2.00000 130 -5.9247 2.00000 131 -5.8289 2.00000 132 -5.8289 2.00000 133 -5.5149 2.00000 134 -5.5149 2.00000 135 -5.2294 2.00000 136 -5.2294 2.00000 137 -4.9443 2.00000 138 -4.9443 2.00000 139 -4.7413 2.00000 140 -4.7413 2.00000 141 -4.5081 2.00000 142 -4.5080 2.00000 143 -4.3832 2.00000 144 -4.3831 2.00000 145 -4.2456 2.00000 146 -4.2455 2.00000 147 -3.9509 2.00000 148 -3.9508 2.00000 149 -3.7961 2.00000 150 -3.7960 2.00000 151 -3.7309 2.00000 152 -3.7309 2.00000 153 -3.4253 2.00000 154 -3.4253 2.00000 155 -2.4619 2.00000 156 -2.4619 2.00000 157 -2.1981 2.00000 158 -2.1980 2.00000 159 -1.9392 1.88577 160 -1.9391 1.88523 161 -1.5083 0.00000 162 -1.5083 0.00000 163 0.3382 0.00000 164 0.3382 0.00000 165 0.8813 0.00000 166 0.8813 0.00000 167 1.2482 0.00000 168 1.2482 0.00000 169 1.5007 0.00000 170 1.5007 0.00000 171 1.8672 0.00000 172 1.8672 0.00000 173 2.3865 0.00000 174 2.3865 0.00000 175 2.6142 0.00000 176 2.6142 0.00000 177 2.8054 0.00000 178 2.8054 0.00000 179 3.0143 0.00000 180 3.0143 0.00000 181 3.1274 0.00000 182 3.1274 0.00000 183 3.1985 0.00000 184 3.1985 0.00000 185 3.4434 0.00000 186 3.4434 0.00000 187 3.5777 0.00000 188 3.5777 0.00000 189 3.7542 0.00000 190 3.7542 0.00000 191 3.8819 0.00000 192 3.8819 0.00000 193 4.1505 0.00000 194 4.1505 0.00000 195 4.2897 0.00000 196 4.2897 0.00000 197 4.3474 0.00000 198 4.3474 0.00000 199 4.4521 0.00000 200 4.4521 0.00000 201 4.6577 0.00000 202 4.6578 0.00000 203 4.7932 0.00000 204 4.7932 0.00000 205 4.8558 0.00000 206 4.8559 0.00000 207 5.0045 0.00000 208 5.0045 0.00000 209 5.1312 0.00000 210 5.1312 0.00000 211 5.2401 0.00000 212 5.2402 0.00000 213 5.3955 0.00000 214 5.3955 0.00000 215 5.5220 0.00000 216 5.5220 0.00000 217 5.6007 0.00000 218 5.6007 0.00000 219 5.6869 0.00000 220 5.6870 0.00000 221 5.7893 0.00000 222 5.7893 0.00000 223 5.9065 0.00000 224 5.9065 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2905 2.00000 2 -28.2887 2.00000 3 -26.3319 2.00000 4 -26.3305 2.00000 5 -25.6453 2.00000 6 -25.5999 2.00000 7 -25.4672 2.00000 8 -25.4366 2.00000 9 -25.1517 2.00000 10 -25.1288 2.00000 11 -25.0832 2.00000 12 -25.0313 2.00000 13 -24.5749 2.00000 14 -24.5646 2.00000 15 -24.4546 2.00000 16 -24.4541 2.00000 17 -24.2070 2.00000 18 -24.2025 2.00000 19 -24.0392 2.00000 20 -23.9907 2.00000 21 -23.9285 2.00000 22 -23.8724 2.00000 23 -23.4338 2.00000 24 -23.4304 2.00000 25 -23.0917 2.00000 26 -23.0779 2.00000 27 -22.1627 2.00000 28 -22.1600 2.00000 29 -21.8882 2.00000 30 -21.8760 2.00000 31 -21.5722 2.00000 32 -21.5342 2.00000 33 -21.1993 2.00000 34 -21.1359 2.00000 35 -20.3642 2.00000 36 -20.3562 2.00000 37 -20.3343 2.00000 38 -20.3154 2.00000 39 -20.1000 2.00000 40 -20.0536 2.00000 41 -14.5880 2.00000 42 -14.5017 2.00000 43 -14.1638 2.00000 44 -14.1529 2.00000 45 -13.6618 2.00000 46 -13.3548 2.00000 47 -13.3403 2.00000 48 -13.2808 2.00000 49 -13.1326 2.00000 50 -13.0537 2.00000 51 -12.8941 2.00000 52 -12.8562 2.00000 53 -12.5305 2.00000 54 -12.4804 2.00000 55 -11.7099 2.00000 56 -11.5968 2.00000 57 -11.5250 2.00000 58 -11.5041 2.00000 59 -11.4323 2.00000 60 -11.2788 2.00000 61 -11.1984 2.00000 62 -11.1678 2.00000 63 -10.9942 2.00000 64 -10.9669 2.00000 65 -10.8219 2.00000 66 -10.7329 2.00000 67 -10.7060 2.00000 68 -10.6051 2.00000 69 -10.5716 2.00000 70 -10.4687 2.00000 71 -10.1131 2.00000 72 -10.0812 2.00000 73 -9.9994 2.00000 74 -9.9677 2.00000 75 -9.9395 2.00000 76 -9.9042 2.00000 77 -9.8641 2.00000 78 -9.7784 2.00000 79 -9.7134 2.00000 80 -9.6335 2.00000 81 -9.5611 2.00000 82 -9.5399 2.00000 83 -9.4235 2.00000 84 -9.3627 2.00000 85 -9.0428 2.00000 86 -9.0378 2.00000 87 -8.6225 2.00000 88 -8.5413 2.00000 89 -8.4349 2.00000 90 -8.4219 2.00000 91 -8.4103 2.00000 92 -8.3404 2.00000 93 -8.2295 2.00000 94 -8.1708 2.00000 95 -8.1421 2.00000 96 -8.0803 2.00000 97 -8.0321 2.00000 98 -8.0261 2.00000 99 -7.9927 2.00000 100 -7.9368 2.00000 101 -7.8584 2.00000 102 -7.7980 2.00000 103 -7.7460 2.00000 104 -7.7221 2.00000 105 -7.6712 2.00000 106 -7.6692 2.00000 107 -7.6139 2.00000 108 -7.6135 2.00000 109 -7.5666 2.00000 110 -7.5359 2.00000 111 -7.4868 2.00000 112 -7.4769 2.00000 113 -7.3965 2.00000 114 -7.3908 2.00000 115 -7.1116 2.00000 116 -7.0353 2.00000 117 -6.8880 2.00000 118 -6.7986 2.00000 119 -6.7283 2.00000 120 -6.7255 2.00000 121 -6.6642 2.00000 122 -6.5849 2.00000 123 -6.4408 2.00000 124 -6.3075 2.00000 125 -6.2332 2.00000 126 -6.1852 2.00000 127 -6.1587 2.00000 128 -6.1125 2.00000 129 -5.9301 2.00000 130 -5.9238 2.00000 131 -5.8939 2.00000 132 -5.8875 2.00000 133 -5.6061 2.00000 134 -5.4865 2.00000 135 -5.2089 2.00000 136 -5.1862 2.00000 137 -4.9983 2.00000 138 -4.9450 2.00000 139 -4.8395 2.00000 140 -4.7667 2.00000 141 -4.5119 2.00000 142 -4.4950 2.00000 143 -4.3831 2.00000 144 -4.3250 2.00000 145 -4.2500 2.00000 146 -4.2276 2.00000 147 -3.9616 2.00000 148 -3.9426 2.00000 149 -3.8301 2.00000 150 -3.7868 2.00000 151 -3.7493 2.00000 152 -3.7037 2.00000 153 -3.4179 2.00000 154 -3.4109 2.00000 155 -2.4943 2.00000 156 -2.4338 2.00000 157 -2.2112 2.00000 158 -2.1711 2.00000 159 -1.9441 1.91412 160 -1.9383 1.87972 161 -1.2084 0.00000 162 -1.2044 0.00000 163 -0.2085 0.00000 164 -0.0285 0.00000 165 0.7239 0.00000 166 0.8519 0.00000 167 1.2006 0.00000 168 1.6110 0.00000 169 1.6836 0.00000 170 1.7319 0.00000 171 1.9151 0.00000 172 1.9512 0.00000 173 2.4564 0.00000 174 2.5200 0.00000 175 2.5808 0.00000 176 2.6822 0.00000 177 2.7195 0.00000 178 2.8284 0.00000 179 2.9401 0.00000 180 3.0003 0.00000 181 3.1828 0.00000 182 3.2341 0.00000 183 3.2689 0.00000 184 3.2855 0.00000 185 3.3451 0.00000 186 3.3615 0.00000 187 3.5090 0.00000 188 3.5691 0.00000 189 3.6331 0.00000 190 3.7442 0.00000 191 3.8706 0.00000 192 3.8711 0.00000 193 3.9836 0.00000 194 4.0513 0.00000 195 4.2468 0.00000 196 4.2478 0.00000 197 4.3422 0.00000 198 4.3780 0.00000 199 4.4540 0.00000 200 4.5290 0.00000 201 4.6942 0.00000 202 4.7061 0.00000 203 4.8352 0.00000 204 4.8498 0.00000 205 4.9069 0.00000 206 4.9757 0.00000 207 5.0705 0.00000 208 5.0960 0.00000 209 5.1832 0.00000 210 5.2046 0.00000 211 5.2963 0.00000 212 5.3414 0.00000 213 5.4447 0.00000 214 5.4912 0.00000 215 5.5201 0.00000 216 5.5754 0.00000 217 5.5808 0.00000 218 5.6147 0.00000 219 5.6779 0.00000 220 5.7499 0.00000 221 5.7560 0.00000 222 5.8371 0.00000 223 5.8505 0.00000 224 5.9643 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.001 0.006 -0.004 9.682 30.958 0.001 0.011 -0.008 0.002 0.023 -0.017 0.000 0.001 6.912 0.001 -0.000 10.346 0.001 -0.001 0.002 0.011 0.001 6.913 0.001 0.001 10.347 0.002 -0.002 -0.008 -0.000 0.001 6.912 -0.001 0.002 10.345 0.001 0.002 10.346 0.001 -0.001 14.564 0.001 -0.001 0.006 0.023 0.001 10.347 0.002 0.001 14.566 0.003 -0.004 -0.017 -0.001 0.002 10.345 -0.001 0.003 14.563 -0.000 -0.001 -0.005 0.000 0.002 -0.006 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.041 -0.001 -0.041 0.026 -0.000 0.005 -0.004 0.007 0.005 -0.008 -0.017 0.015 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.095 0.001 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 -0.000 -0.008 -0.041 0.001 0.001 0.097 -0.010 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.003 -0.010 0.111 -0.000 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.005 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.003 0.011 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.017 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.009 0.003 -0.012 0.040 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289580 Edisp (eV): -5.15189 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78124.49069 78054.92617-84679.55778 -173.32390 613.31864 48.11755 Hartree 82869.00406 83036.94661-77133.02820 -55.54199 293.29384 50.24640 E(xc) -1468.81986 -1470.32193 -1471.77651 -0.66035 1.68772 -0.02551 Local ************************157486.18071 198.00825 -829.41302 -103.90040 n-local -843.61938 -837.91310 -853.11546 -1.60464 2.87040 0.88688 augment 205.01380 213.00060 217.35253 1.97628 -5.11365 0.45703 Kinetic 6038.08703 6139.55659 6220.95392 30.23932 -76.83460 5.19674 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70035 -6.80909 -5.79857 0.03788 0.12096 -0.05197 ------------------------------------------------------------------------------------- Total 1.75894 -5.59798 -6.05071 -0.86914 -0.06970 0.92672 in kB 1.51832 -4.83219 -5.22299 -0.75025 -0.06016 0.79995 external pressure = -2.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.456E+01 -.307E+01 0.149E+03 -.363E+01 0.299E+01 -.150E+03 -.938E+00 0.232E-01 0.140E+01 -.941E-04 -.564E-03 -.725E-02 0.456E+01 -.308E+01 0.149E+03 -.363E+01 0.299E+01 -.150E+03 -.938E+00 0.232E-01 0.140E+01 -.183E-03 0.272E-04 -.719E-02 0.486E+01 -.321E+01 -.277E+03 -.492E+01 0.268E+01 0.275E+03 0.119E-01 0.497E+00 0.129E+01 0.152E-03 -.344E-04 -.247E-02 0.486E+01 -.321E+01 -.277E+03 -.492E+01 0.268E+01 0.275E+03 0.119E-01 0.497E+00 0.129E+01 0.151E-03 -.226E-04 -.246E-02 0.172E-01 -.117E+02 -.282E+03 -.280E+00 0.138E+02 0.277E+03 0.254E+00 -.210E+01 0.491E+01 0.215E-03 0.317E-03 -.119E-01 0.270E+01 0.800E+01 0.989E+03 -.409E+01 -.999E+01 -.995E+03 0.143E+01 0.196E+01 0.622E+01 0.366E-03 -.655E-03 -.175E-01 0.172E-01 -.117E+02 -.282E+03 -.280E+00 0.138E+02 0.277E+03 0.254E+00 -.210E+01 0.491E+01 0.230E-03 0.412E-03 -.118E-01 0.270E+01 0.800E+01 0.989E+03 -.409E+01 -.999E+01 -.995E+03 0.143E+01 0.196E+01 0.622E+01 0.319E-03 -.289E-03 -.206E-01 -.184E+03 0.110E+03 -.197E+03 0.219E+03 -.132E+03 0.188E+03 -.352E+02 0.218E+02 0.887E+01 0.281E-03 0.851E-03 -.140E-01 0.206E+03 -.171E+03 0.109E+04 -.237E+03 0.202E+03 -.110E+04 0.310E+02 -.307E+02 0.134E+02 0.477E-02 -.668E-02 -.123E-01 -.184E+03 0.110E+03 -.197E+03 0.219E+03 -.132E+03 0.188E+03 -.352E+02 0.218E+02 0.887E+01 0.286E-03 0.843E-03 -.142E-01 0.206E+03 -.171E+03 0.109E+04 -.237E+03 0.202E+03 -.110E+04 0.310E+02 -.307E+02 0.134E+02 0.196E-02 -.256E-02 -.119E-01 -.236E+02 -.818E+02 -.840E+03 0.262E+02 0.923E+02 0.873E+03 -.262E+01 -.105E+02 -.336E+02 0.151E-02 0.153E-02 -.978E-02 0.245E+01 0.216E+03 0.127E+04 -.338E+01 -.254E+03 -.131E+04 0.945E+00 0.381E+02 0.378E+02 0.113E-02 0.266E-02 -.210E-02 -.236E+02 -.818E+02 -.840E+03 0.262E+02 0.923E+02 0.873E+03 -.262E+01 -.105E+02 -.336E+02 0.152E-02 0.158E-02 -.975E-02 0.245E+01 0.216E+03 0.127E+04 -.338E+01 -.254E+03 -.131E+04 0.945E+00 0.381E+02 0.378E+02 0.100E-02 0.692E-02 -.337E-03 -.487E+01 -.201E+03 0.562E+02 0.599E+01 0.240E+03 -.871E+02 -.117E+01 -.396E+02 0.309E+02 -.115E-02 -.518E-03 -.146E-01 0.515E+02 0.113E+03 0.503E+03 -.570E+02 -.127E+03 -.473E+03 0.556E+01 0.137E+02 -.299E+02 -.816E-04 0.159E-02 -.215E-01 -.487E+01 -.201E+03 0.562E+02 0.599E+01 0.240E+03 -.871E+02 -.117E+01 -.396E+02 0.309E+02 -.112E-02 -.228E-03 -.146E-01 0.515E+02 0.113E+03 0.503E+03 -.570E+02 -.127E+03 -.473E+03 0.556E+01 0.137E+02 -.299E+02 0.608E-03 0.415E-02 -.259E-01 0.176E+03 0.133E+03 -.213E+03 -.209E+03 -.159E+03 0.205E+03 0.323E+02 0.263E+02 0.826E+01 0.311E-03 0.177E-02 -.110E-01 -.251E+03 -.904E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.180E+02 0.580E+01 -.470E-02 -.248E-02 -.135E-01 0.176E+03 0.133E+03 -.213E+03 -.209E+03 -.159E+03 0.205E+03 0.323E+02 0.263E+02 0.826E+01 0.330E-03 0.177E-02 -.108E-01 -.251E+03 -.904E+02 0.102E+04 0.287E+03 0.108E+03 -.103E+04 -.363E+02 -.180E+02 0.580E+01 -.769E-02 -.444E-02 -.148E-01 -.242E+02 -.227E+02 0.239E+03 0.168E+02 0.255E+02 -.279E+03 0.730E+01 -.284E+01 0.396E+02 -.506E-03 -.140E-02 -.180E-01 0.247E+02 0.344E+02 0.568E+03 -.173E+02 -.440E+02 -.540E+03 -.751E+01 0.965E+01 -.272E+02 0.304E-02 -.147E-02 -.244E-01 -.242E+02 -.227E+02 0.239E+03 0.168E+02 0.255E+02 -.279E+03 0.730E+01 -.284E+01 0.396E+02 -.340E-03 -.762E-03 -.184E-01 0.247E+02 0.344E+02 0.568E+03 -.173E+02 -.440E+02 -.540E+03 -.751E+01 0.965E+01 -.272E+02 0.191E-02 0.117E-02 -.241E-01 -.297E+02 0.399E+02 0.692E+02 0.674E+02 -.589E+02 -.622E+02 -.378E+02 0.190E+02 -.703E+01 0.631E-03 0.167E-02 -.173E-01 0.564E+02 -.540E+02 0.790E+03 -.823E+02 0.673E+02 -.784E+03 0.259E+02 -.133E+02 -.665E+01 0.158E-02 -.509E-03 -.195E-01 -.297E+02 0.399E+02 0.692E+02 0.674E+02 -.589E+02 -.622E+02 -.378E+02 0.190E+02 -.703E+01 0.708E-03 0.951E-03 -.173E-01 0.564E+02 -.540E+02 0.790E+03 -.823E+02 0.673E+02 -.784E+03 0.259E+02 -.133E+02 -.665E+01 0.343E-03 -.427E-02 -.193E-01 0.404E+02 -.219E+02 0.205E+03 -.608E+02 0.399E+02 -.178E+03 0.203E+02 -.180E+02 -.267E+02 0.679E-03 -.243E-02 -.224E-01 -.473E+02 -.757E+01 0.493E+03 0.326E+02 -.763E+01 -.467E+03 0.148E+02 0.151E+02 -.254E+02 -.151E-02 -.907E-03 -.198E-01 0.404E+02 -.219E+02 0.205E+03 -.608E+02 0.399E+02 -.178E+03 0.203E+02 -.180E+02 -.267E+02 0.770E-03 -.196E-02 -.209E-01 -.473E+02 -.757E+01 0.493E+03 0.326E+02 -.763E+01 -.467E+03 0.148E+02 0.151E+02 -.254E+02 -.248E-02 -.542E-03 -.215E-01 0.849E+01 -.316E+00 -.747E+03 -.263E+02 0.260E+01 0.774E+03 0.178E+02 -.222E+01 -.268E+02 0.306E-03 0.771E-03 -.109E-01 0.201E+01 -.122E+01 -.107E+04 -.146E+02 0.282E+02 0.109E+04 0.126E+02 -.270E+02 -.234E+02 0.387E-04 -.583E-03 -.806E-02 0.849E+01 -.316E+00 -.747E+03 -.263E+02 0.260E+01 0.774E+03 0.178E+02 -.222E+01 -.268E+02 0.308E-03 0.818E-03 -.110E-01 0.201E+01 -.122E+01 -.107E+04 -.146E+02 0.282E+02 0.109E+04 0.126E+02 -.270E+02 -.234E+02 0.392E-04 -.573E-03 -.805E-02 0.342E+01 -.712E+01 -.789E+03 0.112E+02 0.975E+01 0.818E+03 -.146E+02 -.260E+01 -.287E+02 -.945E-03 -.141E-02 -.772E-02 -.308E+02 0.768E+01 -.105E+04 0.669E+02 0.366E+01 0.105E+04 -.362E+02 -.115E+02 -.454E+01 0.455E-03 0.386E-03 -.603E-02 0.342E+01 -.712E+01 -.789E+03 0.112E+02 0.975E+01 0.818E+03 -.146E+02 -.260E+01 -.287E+02 -.941E-03 -.145E-02 -.770E-02 -.308E+02 0.768E+01 -.105E+04 0.669E+02 0.366E+01 0.105E+04 -.362E+02 -.115E+02 -.454E+01 0.456E-03 0.381E-03 -.605E-02 0.306E+01 -.471E+02 -.108E+04 0.169E+01 0.630E+02 0.104E+04 -.472E+01 -.160E+02 0.388E+02 0.556E-02 -.124E-02 -.432E-02 0.994E+01 0.112E+01 -.451E+03 -.110E+02 0.331E+01 0.480E+03 0.106E+01 -.438E+01 -.293E+02 -.182E-02 0.102E-02 -.114E-01 0.306E+01 -.471E+02 -.108E+04 0.169E+01 0.630E+02 0.104E+04 -.472E+01 -.160E+02 0.388E+02 0.556E-02 -.125E-02 -.432E-02 0.994E+01 0.112E+01 -.451E+03 -.110E+02 0.331E+01 0.480E+03 0.106E+01 -.438E+01 -.293E+02 -.182E-02 0.966E-03 -.116E-01 0.126E+02 -.432E+02 -.288E+02 -.150E+02 0.485E+02 0.346E+02 0.243E+01 -.528E+01 -.580E+01 0.172E-04 0.905E-04 -.257E-02 0.350E+01 0.190E+02 0.174E+03 -.162E+01 -.222E+02 -.179E+03 -.183E+01 0.320E+01 0.521E+01 0.948E-03 -.737E-03 -.397E-02 0.126E+02 -.432E+02 -.288E+02 -.150E+02 0.485E+02 0.346E+02 0.243E+01 -.528E+01 -.580E+01 0.268E-04 0.136E-03 -.262E-02 0.351E+01 0.190E+02 0.174E+03 -.162E+01 -.222E+02 -.179E+03 -.183E+01 0.320E+01 0.521E+01 0.447E-03 -.740E-04 -.365E-02 -.453E+02 0.365E+02 -.137E+01 0.507E+02 -.416E+02 0.478E+01 -.540E+01 0.513E+01 -.342E+01 0.950E-04 -.116E-03 -.285E-02 0.374E+02 -.204E+02 0.122E+03 -.422E+02 0.252E+02 -.124E+03 0.485E+01 -.475E+01 0.167E+01 0.835E-04 0.528E-04 -.372E-02 -.453E+02 0.365E+02 -.137E+01 0.507E+02 -.416E+02 0.478E+01 -.540E+01 0.513E+01 -.342E+01 0.123E-03 -.177E-04 -.287E-02 0.374E+02 -.204E+02 0.122E+03 -.422E+02 0.252E+02 -.124E+03 0.485E+01 -.475E+01 0.167E+01 -.874E-04 0.633E-03 -.400E-02 0.621E+02 0.321E+02 0.579E+02 -.688E+02 -.357E+02 -.614E+02 0.667E+01 0.350E+01 0.353E+01 -.854E-04 0.692E-04 -.318E-02 -.365E+02 -.180E+02 0.114E+03 0.427E+02 0.212E+02 -.113E+03 -.629E+01 -.322E+01 -.888E+00 0.693E-03 0.515E-03 -.376E-02 0.621E+02 0.321E+02 0.579E+02 -.688E+02 -.357E+02 -.614E+02 0.667E+01 0.350E+01 0.353E+01 -.539E-04 -.613E-04 -.318E-02 -.365E+02 -.180E+02 0.114E+03 0.427E+02 0.212E+02 -.113E+03 -.629E+01 -.322E+01 -.888E+00 0.332E-03 -.565E-04 -.346E-02 0.249E+02 -.583E+02 -.129E+02 -.271E+02 0.658E+02 0.156E+02 0.220E+01 -.748E+01 -.273E+01 0.138E-05 0.494E-04 -.283E-02 -.112E+02 0.302E+02 0.194E+03 0.121E+02 -.363E+02 -.199E+03 -.833E+00 0.607E+01 0.460E+01 0.104E-03 -.542E-03 -.300E-02 0.249E+02 -.583E+02 -.129E+02 -.271E+02 0.658E+02 0.156E+02 0.220E+01 -.748E+01 -.273E+01 0.138E-04 -.154E-04 -.277E-02 -.112E+02 0.302E+02 0.194E+03 0.121E+02 -.363E+02 -.199E+03 -.833E+00 0.607E+01 0.460E+01 -.215E-03 -.153E-02 -.303E-02 -.674E+02 -.651E+00 0.587E+02 0.751E+02 -.135E+00 -.603E+02 -.770E+01 0.797E+00 0.158E+01 -.132E-03 -.207E-03 -.382E-02 -.448E+00 -.265E+01 0.157E+03 -.253E+01 0.312E+01 -.162E+03 0.298E+01 -.444E+00 0.469E+01 -.845E-03 0.981E-04 -.397E-02 -.674E+02 -.651E+00 0.587E+02 0.751E+02 -.135E+00 -.603E+02 -.770E+01 0.797E+00 0.158E+01 -.874E-04 -.113E-03 -.354E-02 -.447E+00 -.265E+01 0.157E+03 -.253E+01 0.312E+01 -.162E+03 0.298E+01 -.444E+00 0.469E+01 -.128E-02 0.144E-03 -.449E-02 0.308E+02 0.368E+02 0.842E+02 -.334E+02 -.416E+02 -.882E+02 0.262E+01 0.472E+01 0.409E+01 0.442E-04 -.238E-03 -.438E-02 -.601E+02 -.395E+02 0.107E+03 0.669E+02 0.439E+02 -.109E+03 -.674E+01 -.428E+01 0.132E+01 0.386E-04 0.874E-04 -.346E-02 0.308E+02 0.368E+02 0.842E+02 -.334E+02 -.416E+02 -.882E+02 0.262E+01 0.472E+01 0.409E+01 0.229E-04 -.222E-03 -.394E-02 -.601E+02 -.395E+02 0.107E+03 0.669E+02 0.439E+02 -.109E+03 -.674E+01 -.428E+01 0.132E+01 -.999E-05 0.189E-05 -.365E-02 0.314E+01 -.171E+02 -.473E+02 -.423E+01 0.210E+02 0.421E+02 0.109E+01 -.395E+01 0.519E+01 0.164E-03 -.177E-03 -.154E-02 0.184E+02 0.760E+02 -.172E+03 -.198E+02 -.841E+02 0.172E+03 0.148E+01 0.806E+01 0.259E+00 -.154E-04 0.152E-03 -.102E-02 0.314E+01 -.171E+02 -.473E+02 -.423E+01 0.210E+02 0.421E+02 0.109E+01 -.395E+01 0.519E+01 0.165E-03 -.168E-03 -.156E-02 0.184E+02 0.760E+02 -.172E+03 -.198E+02 -.841E+02 0.172E+03 0.148E+01 0.806E+01 0.259E+00 -.154E-04 0.152E-03 -.101E-02 -.508E+02 0.178E+02 -.989E+02 0.569E+02 -.219E+02 0.973E+02 -.614E+01 0.409E+01 0.160E+01 -.364E-05 0.116E-03 -.158E-02 -.455E+02 -.334E+01 -.131E+03 0.513E+02 0.435E+01 0.126E+03 -.563E+01 -.961E+00 0.428E+01 -.740E-04 -.593E-04 -.109E-02 -.508E+02 0.178E+02 -.989E+02 0.569E+02 -.219E+02 0.973E+02 -.614E+01 0.409E+01 0.160E+01 -.247E-05 0.126E-03 -.158E-02 -.455E+02 -.334E+01 -.131E+03 0.513E+02 0.435E+01 0.126E+03 -.563E+01 -.961E+00 0.428E+01 -.734E-04 -.565E-04 -.108E-02 0.420E+02 0.199E+02 -.112E+03 -.477E+02 -.241E+02 0.111E+03 0.562E+01 0.419E+01 0.131E+01 -.182E-03 -.596E-04 -.155E-02 0.698E+02 -.214E+02 -.219E+03 -.769E+02 0.235E+02 0.223E+03 0.711E+01 -.204E+01 -.379E+01 -.369E-03 -.317E-05 -.388E-03 0.420E+02 0.199E+02 -.112E+03 -.477E+02 -.241E+02 0.111E+03 0.562E+01 0.419E+01 0.131E+01 -.182E-03 -.691E-04 -.155E-02 0.698E+02 -.214E+02 -.219E+03 -.769E+02 0.235E+02 0.223E+03 0.711E+01 -.204E+01 -.379E+01 -.369E-03 -.398E-05 -.391E-03 -.108E+01 -.249E+02 -.491E+02 0.202E+01 0.294E+02 0.434E+02 -.934E+00 -.454E+01 0.568E+01 -.936E-04 0.345E-04 -.168E-02 0.574E+01 0.483E+02 -.129E+03 -.737E+01 -.540E+02 0.125E+03 0.164E+01 0.581E+01 0.401E+01 -.548E-05 -.188E-03 -.131E-02 -.108E+01 -.249E+02 -.491E+02 0.202E+01 0.294E+02 0.434E+02 -.934E+00 -.454E+01 0.568E+01 -.925E-04 0.251E-04 -.167E-02 0.574E+01 0.483E+02 -.129E+03 -.737E+01 -.540E+02 0.125E+03 0.164E+01 0.581E+01 0.401E+01 -.514E-05 -.187E-03 -.132E-02 0.702E+02 -.112E+02 -.229E+03 -.769E+02 0.120E+02 0.234E+03 0.677E+01 -.842E+00 -.468E+01 -.463E-03 0.127E-03 0.920E-03 0.373E+02 0.964E+00 0.817E+00 -.435E+02 -.131E+01 -.598E+01 0.623E+01 0.371E+00 0.516E+01 0.217E-05 -.353E-04 -.197E-02 0.702E+02 -.112E+02 -.229E+03 -.769E+02 0.120E+02 0.234E+03 0.677E+01 -.842E+00 -.468E+01 -.463E-03 0.126E-03 0.921E-03 0.373E+02 0.964E+00 0.817E+00 -.435E+02 -.131E+01 -.598E+01 0.623E+01 0.371E+00 0.516E+01 0.517E-05 -.483E-04 -.200E-02 -.611E+02 0.292E+02 -.231E+03 0.671E+02 -.326E+02 0.236E+03 -.606E+01 0.342E+01 -.454E+01 0.637E-03 -.105E-03 0.529E-03 -.317E+02 0.144E+02 -.176E+02 0.379E+02 -.163E+02 0.139E+02 -.625E+01 0.193E+01 0.364E+01 -.102E-03 -.412E-05 -.204E-02 -.611E+02 0.292E+02 -.231E+03 0.671E+02 -.326E+02 0.236E+03 -.606E+01 0.342E+01 -.454E+01 0.638E-03 -.104E-03 0.529E-03 -.317E+02 0.144E+02 -.176E+02 0.379E+02 -.163E+02 0.139E+02 -.625E+01 0.193E+01 0.364E+01 -.102E-03 0.538E-05 -.201E-02 ----------------------------------------------------------------------------------------------- 0.158E+02 0.780E+02 0.807E+02 0.739E-12 -.629E-12 -.222E-11 -.158E+02 -.780E+02 -.799E+02 0.113E-01 -.915E-02 -.731E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07720 -0.08468 15.09198 0.008198 -0.068675 0.040026 3.52804 4.86562 15.09198 0.008198 -0.068675 0.040026 6.82065 9.11645 21.17812 -0.043546 -0.047688 0.046983 3.21542 4.16616 21.17812 -0.043546 -0.047688 0.046983 3.15739 8.10047 18.84273 0.000989 0.034742 0.020386 3.86195 1.67183 12.54915 0.031654 -0.021921 0.132418 6.76262 3.15017 18.84273 0.000989 0.034742 0.020386 0.25672 6.62213 12.54915 0.031654 -0.021921 0.132418 0.78212 2.31984 18.67127 0.039461 0.010935 0.106502 6.43468 7.66474 12.37043 -0.037153 0.003445 0.006390 4.38735 7.27014 18.67127 0.039461 0.010935 0.106502 2.82945 2.71444 12.37043 -0.037153 0.003445 0.006390 3.16190 8.64182 20.29486 -0.007882 0.012405 -0.046487 3.83477 0.62898 11.55189 0.016249 0.000693 0.002580 6.76714 3.69152 20.29486 -0.007882 0.012405 -0.046487 0.22954 5.57927 11.55189 0.016249 0.000693 0.002580 3.13498 9.23471 17.94222 -0.046200 -0.069641 -0.032663 3.62477 1.02533 13.96511 -0.008143 0.018393 -0.030218 6.74021 4.28442 17.94222 -0.046200 -0.069641 -0.032663 0.01953 5.97563 13.96511 -0.008143 0.018393 -0.030218 1.97807 7.19268 18.72319 -0.054086 -0.009377 0.112543 5.21452 2.33636 12.66273 0.032639 0.034713 -0.016386 5.58331 2.24239 18.72319 -0.054086 -0.009377 0.112543 1.60929 7.28666 12.66273 0.032639 0.034713 -0.016386 1.39281 0.77677 16.35627 -0.055913 -0.004096 0.010864 5.38853 8.94937 14.33117 -0.043777 0.043646 0.038107 4.99805 5.72707 16.35627 -0.055913 -0.004096 0.010864 1.78329 3.99908 14.33117 -0.043777 0.043646 0.038107 2.24665 4.91975 16.91604 -0.035701 -0.015151 -0.048361 4.85820 4.83696 13.62695 -0.026950 -0.075996 0.010116 5.85188 -0.03055 16.91604 -0.035701 -0.015151 -0.048361 1.25296 9.78726 13.62695 -0.026950 -0.075996 0.010116 0.55756 7.85524 15.76800 -0.051760 -0.000842 -0.029750 6.63907 1.95616 14.72835 -0.010118 -0.070565 -0.012067 4.16280 2.90494 15.76800 -0.051760 -0.000842 -0.029750 3.03383 6.90646 14.72835 -0.010118 -0.070565 -0.012067 1.13473 0.58458 20.59076 0.008282 0.057685 -0.054992 1.22346 8.01025 21.96620 -0.068689 -0.031993 0.041290 4.73996 5.53487 20.59076 0.008282 0.057685 -0.054992 4.82870 3.05995 21.96620 -0.068689 -0.031993 0.041290 1.60278 5.35873 20.69918 0.026341 0.017899 0.025166 1.95644 2.69825 22.12974 -0.028534 -0.091327 -0.113032 5.20801 0.40843 20.69918 0.026341 0.017899 0.025166 5.56168 7.64854 22.12974 -0.028534 -0.091327 -0.113032 3.24386 5.21626 23.11459 0.032900 -0.033413 -0.031928 3.22957 3.08926 19.47678 0.028031 0.057052 0.079694 6.84910 0.26596 23.11459 0.032900 -0.033413 -0.031928 6.83481 8.03955 19.47678 0.028031 0.057052 0.079694 1.11204 1.38985 17.06337 -0.007371 -0.002745 -0.050925 5.68575 8.44148 13.48934 0.072241 0.009952 0.022423 4.71727 6.34015 17.06337 -0.007371 -0.002745 -0.050925 2.08051 3.49119 13.48934 0.072241 0.009952 0.022423 2.02990 0.17133 16.78685 0.012008 -0.007362 -0.031855 4.69503 9.63919 14.07654 0.050683 0.028965 -0.058156 5.63514 5.12162 16.78685 0.012008 -0.007362 -0.031855 1.08979 4.68890 14.07654 0.050683 0.028965 -0.058156 1.44822 4.53077 16.50777 -0.011660 -0.022048 0.023461 5.75330 5.27615 13.74743 -0.044269 -0.038438 -0.038667 5.05346 9.48107 16.50777 -0.011660 -0.022048 0.023461 2.14807 0.32586 13.74743 -0.044269 -0.038438 -0.038667 1.96592 5.80260 17.22996 -0.001261 0.013557 -0.046890 4.98217 4.04391 13.04045 0.020289 0.043427 0.053306 5.57116 0.85231 17.22996 -0.001261 0.013557 -0.046890 1.37693 8.99420 13.04045 0.020289 0.043427 0.053306 1.51877 7.75337 15.56495 0.032235 0.034864 -0.028816 6.08099 2.05375 13.84659 -0.003898 0.009908 -0.008298 5.12401 2.80308 15.56495 0.032235 0.034864 -0.028816 2.47576 7.00405 13.84659 -0.003898 0.009908 -0.008298 0.18355 7.14638 15.13838 -0.012068 0.005463 0.020726 0.24463 2.47706 14.55859 0.019902 0.020841 0.031232 3.78878 2.19608 15.13838 -0.012068 0.005463 0.020726 3.84987 7.42735 14.55859 0.019902 0.020841 0.031232 0.97394 1.19090 19.78489 -0.012914 -0.040671 0.010990 1.05208 7.04678 21.92622 0.010206 -0.037393 -0.084101 4.57918 6.14119 19.78489 -0.012914 -0.040671 0.010990 4.65731 2.09648 21.92622 0.010206 -0.037393 -0.084101 1.94300 0.04520 20.36836 0.008162 -0.018114 -0.047857 2.01106 8.13229 21.35172 0.101881 0.038265 0.017486 5.54824 4.99549 20.36836 0.008162 -0.018114 -0.047857 5.61629 3.18199 21.35172 0.101881 0.038265 0.017486 0.81102 4.77129 20.49575 -0.010536 0.018911 -0.019284 1.11767 2.93228 22.56565 0.044005 0.050258 -0.015693 4.41626 -0.17901 20.49575 -0.010536 0.018911 -0.019284 4.72290 7.88258 22.56565 0.044005 0.050258 -0.015693 1.72273 5.97399 19.91576 0.012320 -0.026885 0.003478 1.70970 1.89648 21.57470 0.029321 0.110668 0.014188 5.32796 1.02370 19.91576 0.012320 -0.026885 0.003478 5.31493 6.84678 21.57470 0.029321 0.110668 0.014188 2.45509 5.29916 23.68368 0.058536 0.002868 -0.051252 2.47814 3.04264 18.84430 -0.071308 0.045810 0.021033 6.06033 0.34886 23.68368 0.058536 0.002868 -0.051252 6.08338 7.99293 18.84430 -0.071308 0.045810 0.021033 0.33252 -0.13815 23.67052 -0.009566 -0.038405 -0.002870 0.45607 7.78423 18.99103 0.006769 0.047381 0.009160 3.93775 4.81214 23.67052 -0.009566 -0.038405 -0.002870 4.06130 2.83394 18.99103 0.006769 0.047381 0.009160 ----------------------------------------------------------------------------------- total drift: -0.002777 0.001448 0.002411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3574832418 eV energy without entropy= -504.3374305774 energy(sigma->0) = -504.34745691 d Force = 0.1232859E-01[ 0.848E-02, 0.162E-01] d Energy = 0.1233207E-01-0.348E-05 d Force =-0.1963717E+02[-0.196E+02,-0.197E+02] d Ewald =-0.1963720E+02 0.238E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012332 1 .order -0.012329 -0.016174 -0.008483 (g-gl).g = 0.444E-01 g.g = 0.425E-01 gl.gl = 0.614E-01 g(Force) = 0.425E-01 g(Stress)= 0.000E+00 ortho = 0.154E-02 gamma = 0.72316 trial = 0.37066 opt step = 0.77951 (harmonic = 0.77951) maximal distance =0.01262405 next E = -504.362158 (d E = -0.01701) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3499645E-02 (-0.4990053E+00) number of electron 319.9999990 magnetization augmentation part 24.2696841 magnetization free energy = -0.499202091667E+03 energy without entropy= -0.499183678513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1234369E-01 (-0.1032553E-01) number of electron 319.9999990 magnetization augmentation part 24.2363887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 0.6696 free energy = -0.499214435357E+03 energy without entropy= -0.499193021414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5228060E-03 (-0.1294588E-02) number of electron 319.9999990 magnetization augmentation part 24.2974730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.1180 0.2527 free energy = -0.499214958163E+03 energy without entropy= -0.499204471947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4599236E-02 (-0.2592810E-03) number of electron 319.9999990 magnetization augmentation part 24.2518607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.9976 0.9263 0.2232 free energy = -0.499210358926E+03 energy without entropy= -0.499189239635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2022846E-03 (-0.1556763E-03) number of electron 319.9999990 magnetization augmentation part 24.2702185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 2.1284 0.8973 0.8973 0.2187 free energy = -0.499210156642E+03 energy without entropy= -0.499191863379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1302187E-03 (-0.1324524E-03) number of electron 319.9999990 magnetization augmentation part 24.2607829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 2.1586 0.9396 0.9396 0.2205 0.1881 free energy = -0.499210026423E+03 energy without entropy= -0.499190115375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8074228E-04 (-0.1400843E-03) number of electron 319.9999990 magnetization augmentation part 24.2603676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9336 2.2605 1.1251 1.1251 0.7240 0.2185 0.1482 free energy = -0.499209945681E+03 energy without entropy= -0.499189901035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1682391E-04 (-0.8714695E-05) number of electron 319.9999990 magnetization augmentation part 24.2618342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 2.4192 1.5003 1.2134 0.8507 0.8507 0.2185 0.1481 free energy = -0.499209928857E+03 energy without entropy= -0.499190092142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1971941E-05 (-0.7698997E-06) number of electron 319.9999990 magnetization augmentation part 24.2618342 magnetization free energy = -0.499209930829E+03 energy without entropy= -0.499190002884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5498 2 -41.5498 3 -44.6638 4 -44.6638 5 -99.8612 6 -96.0437 7 -99.8612 8 -96.0439 9 -79.6106 10 -75.7489 11 -79.6106 12 -75.7489 13 -79.8428 14 -75.4269 15 -79.8428 16 -75.4268 17 -79.1882 18 -76.1303 19 -79.1882 20 -76.1303 21 -79.5845 22 -75.9891 23 -79.5845 24 -75.9891 25 -78.3230 26 -77.0722 27 -78.3230 28 -77.0722 29 -78.6894 30 -76.5228 31 -78.6894 32 -76.5228 33 -77.3731 34 -77.4252 35 -77.3732 36 -77.4252 37 -80.6753 38 -80.7246 39 -80.6753 40 -80.7246 41 -80.5192 42 -80.8705 43 -80.5192 44 -80.8705 45 -81.6848 46 -79.8401 47 -81.6848 48 -79.8401 49 -42.2500 50 -39.7145 51 -42.2500 52 -39.7146 53 -42.0813 54 -40.1085 55 -42.0813 56 -40.1085 57 -42.3896 58 -39.6817 59 -42.3896 60 -39.6817 61 -42.4610 62 -39.8391 63 -42.4610 64 -39.8392 65 -41.1028 66 -39.6742 67 -41.1028 68 -39.6742 69 -40.2141 70 -41.1714 71 -40.2141 72 -41.1714 73 -43.3716 74 -44.4702 75 -43.3716 76 -44.4702 77 -44.0253 78 -43.7998 79 -44.0253 80 -43.7998 81 -43.5906 82 -44.9233 83 -43.5906 84 -44.9233 85 -43.6350 86 -43.8801 87 -43.6350 88 -43.8801 89 -45.5019 90 -43.2719 91 -45.5019 92 -43.2719 93 -45.3934 94 -42.9960 95 -45.3934 96 -42.9960 E-fermi : -1.8877 XC(G=0): -4.3447 alpha+bet : -3.1374 Fermi energy: -1.8876921303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2884 2.00000 2 -28.2727 2.00000 3 -26.3452 2.00000 4 -26.3367 2.00000 5 -25.6540 2.00000 6 -25.6039 2.00000 7 -25.4737 2.00000 8 -25.4035 2.00000 9 -25.2319 2.00000 10 -25.1216 2.00000 11 -25.0340 2.00000 12 -25.0187 2.00000 13 -24.5052 2.00000 14 -24.5051 2.00000 15 -24.4589 2.00000 16 -24.4405 2.00000 17 -24.1302 2.00000 18 -24.1288 2.00000 19 -24.1125 2.00000 20 -24.1018 2.00000 21 -23.9448 2.00000 22 -23.8837 2.00000 23 -23.4099 2.00000 24 -23.3929 2.00000 25 -23.0862 2.00000 26 -23.0701 2.00000 27 -22.1479 2.00000 28 -22.1323 2.00000 29 -21.8306 2.00000 30 -21.8248 2.00000 31 -21.6039 2.00000 32 -21.5224 2.00000 33 -21.2070 2.00000 34 -21.1203 2.00000 35 -20.4017 2.00000 36 -20.3911 2.00000 37 -20.3151 2.00000 38 -20.2765 2.00000 39 -20.0973 2.00000 40 -20.0000 2.00000 41 -14.6036 2.00000 42 -14.2356 2.00000 43 -14.1686 2.00000 44 -14.1504 2.00000 45 -13.6648 2.00000 46 -13.4650 2.00000 47 -13.3055 2.00000 48 -13.2556 2.00000 49 -13.1896 2.00000 50 -12.9041 2.00000 51 -12.8670 2.00000 52 -12.6590 2.00000 53 -12.6282 2.00000 54 -12.5069 2.00000 55 -11.8163 2.00000 56 -11.6606 2.00000 57 -11.5734 2.00000 58 -11.4444 2.00000 59 -11.3905 2.00000 60 -11.3602 2.00000 61 -11.2577 2.00000 62 -11.2552 2.00000 63 -11.1264 2.00000 64 -11.0109 2.00000 65 -10.8271 2.00000 66 -10.8122 2.00000 67 -10.5793 2.00000 68 -10.5602 2.00000 69 -10.4903 2.00000 70 -10.3619 2.00000 71 -10.1712 2.00000 72 -10.1239 2.00000 73 -10.0101 2.00000 74 -9.9748 2.00000 75 -9.9689 2.00000 76 -9.9536 2.00000 77 -9.9296 2.00000 78 -9.7554 2.00000 79 -9.6053 2.00000 80 -9.6045 2.00000 81 -9.5966 2.00000 82 -9.5047 2.00000 83 -9.4372 2.00000 84 -9.3888 2.00000 85 -9.1246 2.00000 86 -8.6745 2.00000 87 -8.6536 2.00000 88 -8.5039 2.00000 89 -8.4889 2.00000 90 -8.3911 2.00000 91 -8.3563 2.00000 92 -8.2859 2.00000 93 -8.2359 2.00000 94 -8.1853 2.00000 95 -8.1649 2.00000 96 -8.1437 2.00000 97 -8.0725 2.00000 98 -8.0290 2.00000 99 -7.9506 2.00000 100 -7.8339 2.00000 101 -7.8161 2.00000 102 -7.7692 2.00000 103 -7.7467 2.00000 104 -7.7177 2.00000 105 -7.7010 2.00000 106 -7.6650 2.00000 107 -7.6258 2.00000 108 -7.6019 2.00000 109 -7.5878 2.00000 110 -7.5453 2.00000 111 -7.5210 2.00000 112 -7.4833 2.00000 113 -7.3878 2.00000 114 -7.2191 2.00000 115 -7.0668 2.00000 116 -6.9039 2.00000 117 -6.8467 2.00000 118 -6.8094 2.00000 119 -6.7182 2.00000 120 -6.6850 2.00000 121 -6.6529 2.00000 122 -6.6318 2.00000 123 -6.5194 2.00000 124 -6.4096 2.00000 125 -6.2971 2.00000 126 -6.1138 2.00000 127 -6.0143 2.00000 128 -6.0077 2.00000 129 -5.9133 2.00000 130 -5.9008 2.00000 131 -5.8414 2.00000 132 -5.7726 2.00000 133 -5.5166 2.00000 134 -5.4890 2.00000 135 -5.2045 2.00000 136 -5.1899 2.00000 137 -4.9586 2.00000 138 -4.9009 2.00000 139 -4.8091 2.00000 140 -4.6797 2.00000 141 -4.5745 2.00000 142 -4.4073 2.00000 143 -4.3984 2.00000 144 -4.3287 2.00000 145 -4.2181 2.00000 146 -4.1723 2.00000 147 -3.9722 2.00000 148 -3.9262 2.00000 149 -3.8155 2.00000 150 -3.8066 2.00000 151 -3.7099 2.00000 152 -3.7029 2.00000 153 -3.4503 2.00000 154 -3.3883 2.00000 155 -2.4955 2.00000 156 -2.4081 2.00000 157 -2.2458 2.00000 158 -2.1666 2.00000 159 -1.9562 1.94736 160 -1.9256 1.71656 161 -1.9049 1.37358 162 -0.8027 0.00000 163 -0.0615 0.00000 164 0.0157 0.00000 165 0.6991 0.00000 166 0.9759 0.00000 167 1.2694 0.00000 168 1.5748 0.00000 169 1.6394 0.00000 170 1.6628 0.00000 171 1.9966 0.00000 172 2.0404 0.00000 173 2.2798 0.00000 174 2.4278 0.00000 175 2.4531 0.00000 176 2.7042 0.00000 177 2.7057 0.00000 178 2.8310 0.00000 179 2.9438 0.00000 180 3.0444 0.00000 181 3.0468 0.00000 182 3.1156 0.00000 183 3.1257 0.00000 184 3.2981 0.00000 185 3.3846 0.00000 186 3.4016 0.00000 187 3.6082 0.00000 188 3.6205 0.00000 189 3.7122 0.00000 190 3.7764 0.00000 191 3.8100 0.00000 192 3.8935 0.00000 193 4.0233 0.00000 194 4.0544 0.00000 195 4.2049 0.00000 196 4.2203 0.00000 197 4.2446 0.00000 198 4.3550 0.00000 199 4.4868 0.00000 200 4.5182 0.00000 201 4.5551 0.00000 202 4.7793 0.00000 203 4.8385 0.00000 204 4.8453 0.00000 205 4.8781 0.00000 206 4.9195 0.00000 207 5.1259 0.00000 208 5.1457 0.00000 209 5.2600 0.00000 210 5.3399 0.00000 211 5.3793 0.00000 212 5.3794 0.00000 213 5.3984 0.00000 214 5.5166 0.00000 215 5.5713 0.00000 216 5.5723 0.00000 217 5.6687 0.00000 218 5.6773 0.00000 219 5.7329 0.00000 220 5.7662 0.00000 221 5.7810 0.00000 222 5.8120 0.00000 223 5.8715 0.00000 224 5.8954 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2823 2.00000 2 -28.2745 2.00000 3 -26.3429 2.00000 4 -26.3387 2.00000 5 -25.6436 2.00000 6 -25.6195 2.00000 7 -25.4518 2.00000 8 -25.4185 2.00000 9 -25.2089 2.00000 10 -25.1491 2.00000 11 -25.0429 2.00000 12 -25.0335 2.00000 13 -24.5544 2.00000 14 -24.5469 2.00000 15 -24.4536 2.00000 16 -24.4444 2.00000 17 -24.1862 2.00000 18 -24.1792 2.00000 19 -24.0199 2.00000 20 -24.0018 2.00000 21 -23.9103 2.00000 22 -23.8684 2.00000 23 -23.4092 2.00000 24 -23.4007 2.00000 25 -23.0805 2.00000 26 -23.0722 2.00000 27 -22.1412 2.00000 28 -22.1327 2.00000 29 -21.8559 2.00000 30 -21.8509 2.00000 31 -21.5624 2.00000 32 -21.5206 2.00000 33 -21.1823 2.00000 34 -21.1420 2.00000 35 -20.3894 2.00000 36 -20.3865 2.00000 37 -20.3232 2.00000 38 -20.3012 2.00000 39 -20.0657 2.00000 40 -20.0178 2.00000 41 -14.5949 2.00000 42 -14.4371 2.00000 43 -14.1649 2.00000 44 -14.1557 2.00000 45 -13.6525 2.00000 46 -13.5445 2.00000 47 -13.2961 2.00000 48 -13.2357 2.00000 49 -13.1003 2.00000 50 -13.0002 2.00000 51 -12.8966 2.00000 52 -12.8382 2.00000 53 -12.5020 2.00000 54 -12.4362 2.00000 55 -11.7694 2.00000 56 -11.7477 2.00000 57 -11.4460 2.00000 58 -11.4322 2.00000 59 -11.3390 2.00000 60 -11.3009 2.00000 61 -11.1841 2.00000 62 -11.1370 2.00000 63 -11.0096 2.00000 64 -10.9897 2.00000 65 -10.8071 2.00000 66 -10.7301 2.00000 67 -10.6919 2.00000 68 -10.6103 2.00000 69 -10.5072 2.00000 70 -10.4352 2.00000 71 -10.1845 2.00000 72 -10.0969 2.00000 73 -9.9594 2.00000 74 -9.9571 2.00000 75 -9.9441 2.00000 76 -9.9120 2.00000 77 -9.8470 2.00000 78 -9.8145 2.00000 79 -9.6969 2.00000 80 -9.6326 2.00000 81 -9.5761 2.00000 82 -9.5014 2.00000 83 -9.4123 2.00000 84 -9.3460 2.00000 85 -9.1023 2.00000 86 -8.8285 2.00000 87 -8.6215 2.00000 88 -8.5072 2.00000 89 -8.4860 2.00000 90 -8.3876 2.00000 91 -8.3806 2.00000 92 -8.3339 2.00000 93 -8.2189 2.00000 94 -8.1828 2.00000 95 -8.0937 2.00000 96 -8.0876 2.00000 97 -8.0363 2.00000 98 -7.9988 2.00000 99 -7.9761 2.00000 100 -7.9513 2.00000 101 -7.8920 2.00000 102 -7.8822 2.00000 103 -7.7859 2.00000 104 -7.7682 2.00000 105 -7.6985 2.00000 106 -7.6378 2.00000 107 -7.5967 2.00000 108 -7.5761 2.00000 109 -7.5711 2.00000 110 -7.5088 2.00000 111 -7.4814 2.00000 112 -7.4656 2.00000 113 -7.4339 2.00000 114 -7.3331 2.00000 115 -6.9903 2.00000 116 -6.9405 2.00000 117 -6.8155 2.00000 118 -6.8096 2.00000 119 -6.7143 2.00000 120 -6.6922 2.00000 121 -6.6701 2.00000 122 -6.6363 2.00000 123 -6.3877 2.00000 124 -6.3779 2.00000 125 -6.2432 2.00000 126 -6.1658 2.00000 127 -6.1118 2.00000 128 -6.0499 2.00000 129 -5.9125 2.00000 130 -5.9087 2.00000 131 -5.8730 2.00000 132 -5.8657 2.00000 133 -5.5523 2.00000 134 -5.5200 2.00000 135 -5.1906 2.00000 136 -5.1739 2.00000 137 -4.9723 2.00000 138 -4.9384 2.00000 139 -4.8093 2.00000 140 -4.7607 2.00000 141 -4.5172 2.00000 142 -4.4449 2.00000 143 -4.3419 2.00000 144 -4.3042 2.00000 145 -4.2319 2.00000 146 -4.2272 2.00000 147 -3.9581 2.00000 148 -3.9463 2.00000 149 -3.8052 2.00000 150 -3.7988 2.00000 151 -3.7142 2.00000 152 -3.7136 2.00000 153 -3.4257 2.00000 154 -3.3929 2.00000 155 -2.4660 2.00000 156 -2.4235 2.00000 157 -2.2218 2.00000 158 -2.1835 2.00000 159 -1.9547 1.94184 160 -1.9392 1.85486 161 -1.5487 0.00000 162 -0.7863 0.00000 163 -0.1668 0.00000 164 0.2282 0.00000 165 0.4164 0.00000 166 0.6624 0.00000 167 1.1446 0.00000 168 1.3418 0.00000 169 1.4797 0.00000 170 1.9546 0.00000 171 2.0051 0.00000 172 2.2725 0.00000 173 2.3551 0.00000 174 2.5295 0.00000 175 2.6195 0.00000 176 2.6472 0.00000 177 2.7590 0.00000 178 2.8333 0.00000 179 3.0621 0.00000 180 3.0700 0.00000 181 3.1119 0.00000 182 3.2424 0.00000 183 3.2599 0.00000 184 3.3077 0.00000 185 3.3966 0.00000 186 3.4728 0.00000 187 3.5016 0.00000 188 3.6648 0.00000 189 3.7347 0.00000 190 3.7795 0.00000 191 3.8181 0.00000 192 3.8379 0.00000 193 4.0543 0.00000 194 4.0791 0.00000 195 4.1819 0.00000 196 4.3410 0.00000 197 4.3841 0.00000 198 4.4500 0.00000 199 4.4830 0.00000 200 4.5882 0.00000 201 4.5959 0.00000 202 4.6135 0.00000 203 4.7412 0.00000 204 4.7889 0.00000 205 4.8108 0.00000 206 4.9789 0.00000 207 5.0429 0.00000 208 5.1071 0.00000 209 5.1322 0.00000 210 5.2288 0.00000 211 5.3400 0.00000 212 5.4030 0.00000 213 5.4299 0.00000 214 5.4550 0.00000 215 5.4629 0.00000 216 5.5615 0.00000 217 5.6695 0.00000 218 5.6722 0.00000 219 5.7115 0.00000 220 5.7204 0.00000 221 5.8442 0.00000 222 5.8669 0.00000 223 5.9508 0.00000 224 5.9746 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2806 2.00000 2 -28.2806 2.00000 3 -26.3410 2.00000 4 -26.3410 2.00000 5 -25.6305 2.00000 6 -25.6305 2.00000 7 -25.4483 2.00000 8 -25.4483 2.00000 9 -25.1478 2.00000 10 -25.1478 2.00000 11 -25.0458 2.00000 12 -25.0458 2.00000 13 -24.5050 2.00000 14 -24.5050 2.00000 15 -24.4498 2.00000 16 -24.4497 2.00000 17 -24.1327 2.00000 18 -24.1327 2.00000 19 -24.1049 2.00000 20 -24.1049 2.00000 21 -23.9111 2.00000 22 -23.9111 2.00000 23 -23.4017 2.00000 24 -23.4017 2.00000 25 -23.0786 2.00000 26 -23.0786 2.00000 27 -22.1407 2.00000 28 -22.1407 2.00000 29 -21.8280 2.00000 30 -21.8280 2.00000 31 -21.5618 2.00000 32 -21.5618 2.00000 33 -21.1668 2.00000 34 -21.1668 2.00000 35 -20.3954 2.00000 36 -20.3953 2.00000 37 -20.2955 2.00000 38 -20.2954 2.00000 39 -20.0473 2.00000 40 -20.0473 2.00000 41 -14.4634 2.00000 42 -14.4634 2.00000 43 -14.1603 2.00000 44 -14.1603 2.00000 45 -13.4632 2.00000 46 -13.4632 2.00000 47 -13.2878 2.00000 48 -13.2878 2.00000 49 -13.0800 2.00000 50 -13.0800 2.00000 51 -12.8209 2.00000 52 -12.8209 2.00000 53 -12.5672 2.00000 54 -12.5672 2.00000 55 -11.6583 2.00000 56 -11.6583 2.00000 57 -11.5326 2.00000 58 -11.5326 2.00000 59 -11.4122 2.00000 60 -11.4122 2.00000 61 -11.2404 2.00000 62 -11.2404 2.00000 63 -11.0221 2.00000 64 -11.0221 2.00000 65 -10.7548 2.00000 66 -10.7547 2.00000 67 -10.6497 2.00000 68 -10.6497 2.00000 69 -10.5466 2.00000 70 -10.5466 2.00000 71 -10.1229 2.00000 72 -10.1229 2.00000 73 -9.9933 2.00000 74 -9.9933 2.00000 75 -9.9421 2.00000 76 -9.9421 2.00000 77 -9.7027 2.00000 78 -9.7027 2.00000 79 -9.6173 2.00000 80 -9.6173 2.00000 81 -9.6136 2.00000 82 -9.6136 2.00000 83 -9.4323 2.00000 84 -9.4323 2.00000 85 -8.9612 2.00000 86 -8.9612 2.00000 87 -8.5502 2.00000 88 -8.5502 2.00000 89 -8.4052 2.00000 90 -8.4052 2.00000 91 -8.3014 2.00000 92 -8.3014 2.00000 93 -8.2612 2.00000 94 -8.2612 2.00000 95 -8.1143 2.00000 96 -8.1143 2.00000 97 -8.0323 2.00000 98 -8.0323 2.00000 99 -7.9135 2.00000 100 -7.9135 2.00000 101 -7.8089 2.00000 102 -7.8089 2.00000 103 -7.7010 2.00000 104 -7.7010 2.00000 105 -7.6326 2.00000 106 -7.6326 2.00000 107 -7.6116 2.00000 108 -7.6116 2.00000 109 -7.5693 2.00000 110 -7.5692 2.00000 111 -7.5217 2.00000 112 -7.5217 2.00000 113 -7.3404 2.00000 114 -7.3404 2.00000 115 -7.0388 2.00000 116 -7.0388 2.00000 117 -6.8322 2.00000 118 -6.8322 2.00000 119 -6.7188 2.00000 120 -6.7188 2.00000 121 -6.6390 2.00000 122 -6.6390 2.00000 123 -6.4287 2.00000 124 -6.4287 2.00000 125 -6.1409 2.00000 126 -6.1409 2.00000 127 -6.0572 2.00000 128 -6.0572 2.00000 129 -5.9087 2.00000 130 -5.9087 2.00000 131 -5.8064 2.00000 132 -5.8064 2.00000 133 -5.4940 2.00000 134 -5.4940 2.00000 135 -5.2100 2.00000 136 -5.2100 2.00000 137 -4.9254 2.00000 138 -4.9254 2.00000 139 -4.7220 2.00000 140 -4.7220 2.00000 141 -4.4859 2.00000 142 -4.4859 2.00000 143 -4.3639 2.00000 144 -4.3639 2.00000 145 -4.2288 2.00000 146 -4.2288 2.00000 147 -3.9478 2.00000 148 -3.9477 2.00000 149 -3.7960 2.00000 150 -3.7960 2.00000 151 -3.7220 2.00000 152 -3.7220 2.00000 153 -3.4170 2.00000 154 -3.4170 2.00000 155 -2.4477 2.00000 156 -2.4477 2.00000 157 -2.2052 2.00000 158 -2.2051 2.00000 159 -1.9438 1.88754 160 -1.9438 1.88735 161 -1.5128 0.00000 162 -1.5128 0.00000 163 0.3350 0.00000 164 0.3350 0.00000 165 0.8824 0.00000 166 0.8824 0.00000 167 1.2419 0.00000 168 1.2419 0.00000 169 1.5073 0.00000 170 1.5073 0.00000 171 1.8664 0.00000 172 1.8664 0.00000 173 2.3944 0.00000 174 2.3944 0.00000 175 2.6174 0.00000 176 2.6174 0.00000 177 2.8159 0.00000 178 2.8159 0.00000 179 3.0285 0.00000 180 3.0285 0.00000 181 3.1344 0.00000 182 3.1344 0.00000 183 3.2146 0.00000 184 3.2146 0.00000 185 3.4655 0.00000 186 3.4655 0.00000 187 3.5815 0.00000 188 3.5815 0.00000 189 3.7624 0.00000 190 3.7624 0.00000 191 3.8884 0.00000 192 3.8884 0.00000 193 4.1593 0.00000 194 4.1593 0.00000 195 4.2945 0.00000 196 4.2945 0.00000 197 4.3515 0.00000 198 4.3515 0.00000 199 4.4581 0.00000 200 4.4581 0.00000 201 4.6529 0.00000 202 4.6529 0.00000 203 4.7971 0.00000 204 4.7971 0.00000 205 4.8638 0.00000 206 4.8638 0.00000 207 5.0129 0.00000 208 5.0129 0.00000 209 5.1272 0.00000 210 5.1272 0.00000 211 5.2395 0.00000 212 5.2395 0.00000 213 5.3998 0.00000 214 5.3998 0.00000 215 5.5283 0.00000 216 5.5283 0.00000 217 5.6077 0.00000 218 5.6077 0.00000 219 5.6928 0.00000 220 5.6928 0.00000 221 5.7924 0.00000 222 5.7924 0.00000 223 5.9093 0.00000 224 5.9093 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2793 2.00000 2 -28.2775 2.00000 3 -26.3415 2.00000 4 -26.3400 2.00000 5 -25.6480 2.00000 6 -25.6064 2.00000 7 -25.4651 2.00000 8 -25.4393 2.00000 9 -25.1532 2.00000 10 -25.1324 2.00000 11 -25.0848 2.00000 12 -25.0353 2.00000 13 -24.5579 2.00000 14 -24.5501 2.00000 15 -24.4493 2.00000 16 -24.4488 2.00000 17 -24.1849 2.00000 18 -24.1793 2.00000 19 -24.0318 2.00000 20 -23.9757 2.00000 21 -23.9274 2.00000 22 -23.8633 2.00000 23 -23.4064 2.00000 24 -23.4032 2.00000 25 -23.0834 2.00000 26 -23.0695 2.00000 27 -22.1387 2.00000 28 -22.1357 2.00000 29 -21.8615 2.00000 30 -21.8484 2.00000 31 -21.5544 2.00000 32 -21.5198 2.00000 33 -21.1947 2.00000 34 -21.1347 2.00000 35 -20.3883 2.00000 36 -20.3875 2.00000 37 -20.3234 2.00000 38 -20.3036 2.00000 39 -20.0595 2.00000 40 -20.0217 2.00000 41 -14.5672 2.00000 42 -14.4855 2.00000 43 -14.1665 2.00000 44 -14.1560 2.00000 45 -13.6468 2.00000 46 -13.3629 2.00000 47 -13.3328 2.00000 48 -13.2978 2.00000 49 -13.1351 2.00000 50 -13.0508 2.00000 51 -12.8867 2.00000 52 -12.8467 2.00000 53 -12.5155 2.00000 54 -12.4659 2.00000 55 -11.6988 2.00000 56 -11.5871 2.00000 57 -11.5141 2.00000 58 -11.5028 2.00000 59 -11.4246 2.00000 60 -11.2509 2.00000 61 -11.1919 2.00000 62 -11.1655 2.00000 63 -10.9749 2.00000 64 -10.9550 2.00000 65 -10.8093 2.00000 66 -10.7293 2.00000 67 -10.6960 2.00000 68 -10.5959 2.00000 69 -10.5725 2.00000 70 -10.4583 2.00000 71 -10.1085 2.00000 72 -10.0826 2.00000 73 -9.9873 2.00000 74 -9.9538 2.00000 75 -9.9360 2.00000 76 -9.9108 2.00000 77 -9.8633 2.00000 78 -9.7764 2.00000 79 -9.6969 2.00000 80 -9.6274 2.00000 81 -9.5582 2.00000 82 -9.5368 2.00000 83 -9.4087 2.00000 84 -9.3507 2.00000 85 -9.0281 2.00000 86 -9.0224 2.00000 87 -8.6181 2.00000 88 -8.5327 2.00000 89 -8.4344 2.00000 90 -8.4117 2.00000 91 -8.4014 2.00000 92 -8.3325 2.00000 93 -8.2187 2.00000 94 -8.1603 2.00000 95 -8.1345 2.00000 96 -8.0690 2.00000 97 -8.0194 2.00000 98 -8.0190 2.00000 99 -7.9829 2.00000 100 -7.9274 2.00000 101 -7.8484 2.00000 102 -7.7884 2.00000 103 -7.7408 2.00000 104 -7.7180 2.00000 105 -7.6652 2.00000 106 -7.6604 2.00000 107 -7.6075 2.00000 108 -7.6005 2.00000 109 -7.5574 2.00000 110 -7.5280 2.00000 111 -7.4767 2.00000 112 -7.4688 2.00000 113 -7.3824 2.00000 114 -7.3775 2.00000 115 -7.0948 2.00000 116 -7.0142 2.00000 117 -6.8693 2.00000 118 -6.7860 2.00000 119 -6.7166 2.00000 120 -6.7132 2.00000 121 -6.6542 2.00000 122 -6.5641 2.00000 123 -6.4274 2.00000 124 -6.2916 2.00000 125 -6.2177 2.00000 126 -6.1704 2.00000 127 -6.1432 2.00000 128 -6.0977 2.00000 129 -5.9117 2.00000 130 -5.9067 2.00000 131 -5.8736 2.00000 132 -5.8640 2.00000 133 -5.5859 2.00000 134 -5.4668 2.00000 135 -5.1892 2.00000 136 -5.1663 2.00000 137 -4.9775 2.00000 138 -4.9243 2.00000 139 -4.8172 2.00000 140 -4.7493 2.00000 141 -4.4914 2.00000 142 -4.4727 2.00000 143 -4.3649 2.00000 144 -4.3087 2.00000 145 -4.2335 2.00000 146 -4.2093 2.00000 147 -3.9577 2.00000 148 -3.9398 2.00000 149 -3.8301 2.00000 150 -3.7833 2.00000 151 -3.7412 2.00000 152 -3.6964 2.00000 153 -3.4087 2.00000 154 -3.4034 2.00000 155 -2.4797 2.00000 156 -2.4216 2.00000 157 -2.2199 2.00000 158 -2.1753 2.00000 159 -1.9487 1.91561 160 -1.9429 1.88149 161 -1.2134 0.00000 162 -1.2090 0.00000 163 -0.2149 0.00000 164 -0.0341 0.00000 165 0.7231 0.00000 166 0.8525 0.00000 167 1.1989 0.00000 168 1.6102 0.00000 169 1.6908 0.00000 170 1.7427 0.00000 171 1.9115 0.00000 172 1.9503 0.00000 173 2.4588 0.00000 174 2.5321 0.00000 175 2.5876 0.00000 176 2.6916 0.00000 177 2.7309 0.00000 178 2.8279 0.00000 179 2.9452 0.00000 180 3.0089 0.00000 181 3.1982 0.00000 182 3.2454 0.00000 183 3.2889 0.00000 184 3.3041 0.00000 185 3.3614 0.00000 186 3.3735 0.00000 187 3.5142 0.00000 188 3.5753 0.00000 189 3.6496 0.00000 190 3.7478 0.00000 191 3.8803 0.00000 192 3.8853 0.00000 193 3.9906 0.00000 194 4.0607 0.00000 195 4.2488 0.00000 196 4.2573 0.00000 197 4.3519 0.00000 198 4.3883 0.00000 199 4.4590 0.00000 200 4.5340 0.00000 201 4.7013 0.00000 202 4.7092 0.00000 203 4.8333 0.00000 204 4.8508 0.00000 205 4.9107 0.00000 206 4.9753 0.00000 207 5.0708 0.00000 208 5.1032 0.00000 209 5.1854 0.00000 210 5.2110 0.00000 211 5.3023 0.00000 212 5.3459 0.00000 213 5.4530 0.00000 214 5.4928 0.00000 215 5.5227 0.00000 216 5.5785 0.00000 217 5.5808 0.00000 218 5.6197 0.00000 219 5.6794 0.00000 220 5.7495 0.00000 221 5.7547 0.00000 222 5.8403 0.00000 223 5.8492 0.00000 224 5.9669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.007 9.681 0.000 0.002 -0.002 0.000 0.006 -0.004 9.681 30.954 0.001 0.011 -0.008 0.002 0.023 -0.017 0.000 0.001 6.914 0.001 -0.000 10.347 0.001 -0.001 0.002 0.011 0.001 6.914 0.001 0.001 10.348 0.001 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.001 10.346 0.000 0.002 10.347 0.001 -0.001 14.564 0.001 -0.001 0.006 0.023 0.001 10.348 0.001 0.001 14.566 0.003 -0.004 -0.017 -0.001 0.001 10.346 -0.001 0.003 14.563 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.001 -0.001 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 -0.001 -0.041 0.027 -0.000 0.005 -0.004 0.007 0.005 -0.008 -0.017 0.015 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.095 0.002 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 -0.000 -0.009 -0.041 0.001 0.002 0.097 -0.010 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.027 -0.002 0.003 -0.010 0.111 -0.000 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.005 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.004 0.011 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.017 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.006 0.015 -0.001 -0.009 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289550 Edisp (eV): -5.15229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78147.01759 78074.01167-84699.68471 -178.45720 622.89250 53.77072 Hartree 82893.76820 83059.89093-77156.14618 -57.81802 296.02762 53.62589 E(xc) -1468.88816 -1470.40486 -1471.86736 -0.66912 1.70199 -0.00695 Local ************************157529.07197 204.50095 -840.34712 -112.59234 n-local -843.79868 -838.00863 -853.08791 -1.58629 3.04200 0.93058 augment 205.02717 213.02846 217.39876 2.04028 -5.15236 0.43090 Kinetic 6038.30089 6139.99492 6221.38766 31.07082 -77.76050 4.70203 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70484 -6.82372 -5.81251 0.03576 0.12387 -0.04887 ------------------------------------------------------------------------------------- Total 2.04959 -5.12724 -6.00162 -0.88283 0.52799 0.81197 in kB 1.76921 -4.42585 -5.18062 -0.76206 0.45576 0.70090 external pressure = -2.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.463E+01 -.292E+01 0.149E+03 -.370E+01 0.285E+01 -.150E+03 -.951E+00 -.296E-02 0.140E+01 -.203E-03 -.274E-03 -.908E-02 0.463E+01 -.292E+01 0.149E+03 -.370E+01 0.285E+01 -.150E+03 -.951E+00 -.296E-02 0.140E+01 -.177E-03 -.445E-03 -.910E-02 0.468E+01 -.332E+01 -.276E+03 -.475E+01 0.278E+01 0.275E+03 0.194E-01 0.516E+00 0.129E+01 0.272E-03 -.540E-04 -.380E-02 0.468E+01 -.332E+01 -.276E+03 -.475E+01 0.278E+01 0.275E+03 0.194E-01 0.516E+00 0.129E+01 0.272E-03 -.564E-04 -.380E-02 -.199E+00 -.117E+02 -.283E+03 -.119E+00 0.138E+02 0.278E+03 0.256E+00 -.208E+01 0.494E+01 -.896E-04 0.316E-03 -.169E-01 0.345E+01 0.759E+01 0.988E+03 -.483E+01 -.963E+01 -.994E+03 0.130E+01 0.217E+01 0.645E+01 -.241E-03 0.330E-04 -.239E-01 -.199E+00 -.117E+02 -.283E+03 -.119E+00 0.138E+02 0.278E+03 0.256E+00 -.208E+01 0.494E+01 -.901E-04 0.296E-03 -.170E-01 0.345E+01 0.759E+01 0.988E+03 -.483E+01 -.963E+01 -.994E+03 0.130E+01 0.217E+01 0.645E+01 0.501E-04 -.112E-03 -.227E-01 -.184E+03 0.110E+03 -.195E+03 0.219E+03 -.132E+03 0.186E+03 -.352E+02 0.218E+02 0.919E+01 0.763E-03 0.212E-03 -.183E-01 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.309E+02 -.306E+02 0.133E+02 0.425E-02 -.568E-02 -.148E-01 -.184E+03 0.110E+03 -.195E+03 0.219E+03 -.132E+03 0.186E+03 -.352E+02 0.218E+02 0.919E+01 0.768E-03 0.205E-03 -.182E-01 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.309E+02 -.306E+02 0.133E+02 0.556E-02 -.776E-02 -.148E-01 -.234E+02 -.819E+02 -.840E+03 0.259E+02 0.925E+02 0.874E+03 -.256E+01 -.106E+02 -.336E+02 0.645E-03 0.907E-03 -.145E-01 0.239E+01 0.217E+03 0.127E+04 -.329E+01 -.255E+03 -.131E+04 0.916E+00 0.383E+02 0.379E+02 0.433E-03 0.721E-02 -.955E-03 -.234E+02 -.819E+02 -.840E+03 0.259E+02 0.925E+02 0.874E+03 -.256E+01 -.106E+02 -.336E+02 0.651E-03 0.899E-03 -.145E-01 0.239E+01 0.217E+03 0.127E+04 -.329E+01 -.255E+03 -.131E+04 0.916E+00 0.383E+02 0.379E+02 0.886E-03 0.549E-02 -.177E-02 -.457E+01 -.201E+03 0.570E+02 0.554E+01 0.240E+03 -.881E+02 -.101E+01 -.394E+02 0.311E+02 -.560E-03 0.524E-03 -.197E-01 0.517E+02 0.112E+03 0.503E+03 -.572E+02 -.126E+03 -.473E+03 0.554E+01 0.135E+02 -.297E+02 0.928E-03 0.436E-02 -.330E-01 -.457E+01 -.201E+03 0.570E+02 0.554E+01 0.240E+03 -.881E+02 -.101E+01 -.394E+02 0.311E+02 -.560E-03 0.450E-03 -.197E-01 0.517E+02 0.112E+03 0.503E+03 -.572E+02 -.126E+03 -.473E+03 0.554E+01 0.135E+02 -.297E+02 0.732E-03 0.328E-02 -.307E-01 0.177E+03 0.133E+03 -.215E+03 -.209E+03 -.160E+03 0.207E+03 0.323E+02 0.263E+02 0.818E+01 -.728E-03 0.592E-03 -.164E-01 -.251E+03 -.908E+02 0.102E+04 0.287E+03 0.109E+03 -.102E+04 -.362E+02 -.181E+02 0.567E+01 -.822E-02 -.440E-02 -.182E-01 0.177E+03 0.133E+03 -.215E+03 -.209E+03 -.160E+03 0.207E+03 0.323E+02 0.263E+02 0.818E+01 -.719E-03 0.601E-03 -.164E-01 -.251E+03 -.908E+02 0.102E+04 0.287E+03 0.109E+03 -.102E+04 -.362E+02 -.181E+02 0.567E+01 -.691E-02 -.361E-02 -.178E-01 -.243E+02 -.226E+02 0.239E+03 0.169E+02 0.252E+02 -.279E+03 0.732E+01 -.262E+01 0.396E+02 0.272E-03 -.294E-03 -.237E-01 0.249E+02 0.342E+02 0.568E+03 -.173E+02 -.436E+02 -.541E+03 -.763E+01 0.948E+01 -.271E+02 0.152E-02 0.520E-04 -.289E-01 -.243E+02 -.226E+02 0.239E+03 0.169E+02 0.252E+02 -.279E+03 0.732E+01 -.262E+01 0.396E+02 0.246E-03 -.461E-03 -.237E-01 0.249E+02 0.342E+02 0.568E+03 -.173E+02 -.436E+02 -.541E+03 -.763E+01 0.948E+01 -.271E+02 0.180E-02 -.679E-03 -.288E-01 -.292E+02 0.399E+02 0.687E+02 0.669E+02 -.589E+02 -.616E+02 -.378E+02 0.189E+02 -.720E+01 -.418E-05 -.172E-03 -.228E-01 0.563E+02 -.542E+02 0.791E+03 -.822E+02 0.676E+02 -.784E+03 0.259E+02 -.134E+02 -.675E+01 0.130E-02 -.345E-02 -.246E-01 -.292E+02 0.399E+02 0.687E+02 0.669E+02 -.589E+02 -.616E+02 -.378E+02 0.189E+02 -.720E+01 0.260E-04 0.139E-03 -.228E-01 0.563E+02 -.542E+02 0.791E+03 -.822E+02 0.676E+02 -.784E+03 0.259E+02 -.134E+02 -.675E+01 0.175E-02 -.217E-02 -.248E-01 0.404E+02 -.218E+02 0.205E+03 -.606E+02 0.398E+02 -.178E+03 0.201E+02 -.180E+02 -.268E+02 0.824E-04 -.171E-02 -.272E-01 -.472E+02 -.793E+01 0.493E+03 0.323E+02 -.722E+01 -.468E+03 0.149E+02 0.151E+02 -.253E+02 -.262E-02 0.538E-04 -.275E-01 0.404E+02 -.218E+02 0.205E+03 -.606E+02 0.398E+02 -.178E+03 0.201E+02 -.180E+02 -.268E+02 0.618E-05 -.171E-02 -.277E-01 -.472E+02 -.793E+01 0.493E+03 0.323E+02 -.722E+01 -.468E+03 0.149E+02 0.151E+02 -.253E+02 -.226E-02 -.934E-04 -.269E-01 0.874E+01 -.904E-01 -.747E+03 -.267E+02 0.226E+01 0.774E+03 0.179E+02 -.207E+01 -.268E+02 0.299E-03 0.364E-03 -.147E-01 0.257E+01 -.854E+00 -.107E+04 -.157E+02 0.274E+02 0.109E+04 0.131E+02 -.266E+02 -.235E+02 0.326E-03 0.505E-03 -.109E-01 0.874E+01 -.904E-01 -.747E+03 -.267E+02 0.226E+01 0.774E+03 0.179E+02 -.207E+01 -.268E+02 0.296E-03 0.349E-03 -.147E-01 0.257E+01 -.854E+00 -.107E+04 -.157E+02 0.274E+02 0.109E+04 0.131E+02 -.266E+02 -.235E+02 0.326E-03 0.501E-03 -.109E-01 0.270E+01 -.766E+01 -.790E+03 0.121E+02 0.102E+02 0.819E+03 -.148E+02 -.250E+01 -.286E+02 -.505E-03 -.600E-03 -.134E-01 -.307E+02 0.826E+01 -.105E+04 0.670E+02 0.302E+01 0.106E+04 -.362E+02 -.114E+02 -.463E+01 0.112E-02 -.502E-03 -.992E-02 0.270E+01 -.766E+01 -.790E+03 0.121E+02 0.102E+02 0.819E+03 -.148E+02 -.250E+01 -.286E+02 -.507E-03 -.590E-03 -.134E-01 -.307E+02 0.826E+01 -.105E+04 0.670E+02 0.302E+01 0.106E+04 -.362E+02 -.114E+02 -.463E+01 0.112E-02 -.503E-03 -.992E-02 0.245E+01 -.468E+02 -.108E+04 0.242E+01 0.623E+02 0.104E+04 -.489E+01 -.155E+02 0.389E+02 0.413E-02 0.349E-03 -.668E-02 0.955E+01 0.106E+01 -.451E+03 -.105E+02 0.347E+01 0.480E+03 0.104E+01 -.451E+01 -.292E+02 -.500E-03 -.106E-03 -.163E-01 0.245E+01 -.468E+02 -.108E+04 0.242E+01 0.623E+02 0.104E+04 -.489E+01 -.155E+02 0.389E+02 0.413E-02 0.352E-03 -.668E-02 0.955E+01 0.106E+01 -.451E+03 -.105E+02 0.347E+01 0.480E+03 0.104E+01 -.451E+01 -.292E+02 -.500E-03 -.958E-04 -.163E-01 0.127E+02 -.436E+02 -.286E+02 -.151E+02 0.490E+02 0.345E+02 0.244E+01 -.534E+01 -.581E+01 0.561E-04 0.152E-03 -.350E-02 0.362E+01 0.192E+02 0.174E+03 -.172E+01 -.225E+02 -.179E+03 -.183E+01 0.324E+01 0.522E+01 0.814E-03 -.477E-03 -.470E-02 0.127E+02 -.436E+02 -.286E+02 -.151E+02 0.490E+02 0.345E+02 0.244E+01 -.534E+01 -.581E+01 0.552E-04 0.139E-03 -.349E-02 0.362E+01 0.192E+02 0.174E+03 -.172E+01 -.225E+02 -.179E+03 -.183E+01 0.324E+01 0.522E+01 0.101E-02 -.718E-03 -.482E-02 -.454E+02 0.363E+02 -.159E+01 0.509E+02 -.415E+02 0.505E+01 -.542E+01 0.514E+01 -.345E+01 0.184E-03 -.607E-04 -.373E-02 0.376E+02 -.203E+02 0.122E+03 -.425E+02 0.251E+02 -.124E+03 0.487E+01 -.475E+01 0.167E+01 -.416E-04 0.463E-03 -.480E-02 -.454E+02 0.363E+02 -.159E+01 0.509E+02 -.415E+02 0.505E+01 -.542E+01 0.514E+01 -.345E+01 0.179E-03 -.845E-04 -.373E-02 0.376E+02 -.203E+02 0.122E+03 -.425E+02 0.251E+02 -.124E+03 0.487E+01 -.475E+01 0.167E+01 -.585E-06 0.296E-03 -.467E-02 0.618E+02 0.322E+02 0.579E+02 -.683E+02 -.356E+02 -.614E+02 0.659E+01 0.348E+01 0.351E+01 -.681E-05 -.278E-04 -.408E-02 -.365E+02 -.179E+02 0.114E+03 0.427E+02 0.211E+02 -.113E+03 -.629E+01 -.321E+01 -.888E+00 0.591E-03 0.200E-03 -.446E-02 0.618E+02 0.322E+02 0.579E+02 -.683E+02 -.356E+02 -.614E+02 0.659E+01 0.348E+01 0.351E+01 -.163E-04 0.708E-05 -.408E-02 -.365E+02 -.179E+02 0.114E+03 0.427E+02 0.211E+02 -.113E+03 -.629E+01 -.321E+01 -.888E+00 0.694E-03 0.385E-03 -.460E-02 0.254E+02 -.585E+02 -.127E+02 -.276E+02 0.660E+02 0.154E+02 0.225E+01 -.749E+01 -.270E+01 -.575E-04 -.122E-04 -.364E-02 -.114E+02 0.305E+02 0.195E+03 0.122E+02 -.366E+02 -.199E+03 -.850E+00 0.611E+01 0.464E+01 -.146E-03 -.153E-02 -.371E-02 0.254E+02 -.585E+02 -.127E+02 -.276E+02 0.660E+02 0.154E+02 0.225E+01 -.749E+01 -.270E+01 -.549E-04 0.787E-05 -.366E-02 -.114E+02 0.305E+02 0.195E+03 0.122E+02 -.366E+02 -.199E+03 -.850E+00 0.611E+01 0.464E+01 -.228E-04 -.117E-02 -.370E-02 -.675E+02 -.721E+00 0.591E+02 0.753E+02 -.813E-01 -.607E+02 -.774E+01 0.790E+00 0.161E+01 -.867E-04 -.141E-03 -.465E-02 -.912E+00 -.254E+01 0.157E+03 -.198E+01 0.299E+01 -.161E+03 0.292E+01 -.431E+00 0.461E+01 -.137E-02 0.200E-03 -.536E-02 -.675E+02 -.721E+00 0.591E+02 0.753E+02 -.813E-01 -.607E+02 -.774E+01 0.790E+00 0.161E+01 -.733E-04 -.160E-03 -.474E-02 -.912E+00 -.254E+01 0.157E+03 -.198E+01 0.299E+01 -.161E+03 0.292E+01 -.431E+00 0.461E+01 -.121E-02 0.183E-03 -.517E-02 0.313E+02 0.368E+02 0.839E+02 -.339E+02 -.415E+02 -.880E+02 0.267E+01 0.471E+01 0.408E+01 -.896E-05 -.247E-03 -.517E-02 -.601E+02 -.396E+02 0.108E+03 0.669E+02 0.440E+02 -.109E+03 -.673E+01 -.429E+01 0.133E+01 -.534E-04 0.609E-04 -.452E-02 0.313E+02 0.368E+02 0.839E+02 -.339E+02 -.415E+02 -.880E+02 0.267E+01 0.471E+01 0.408E+01 -.106E-04 -.237E-03 -.533E-02 -.601E+02 -.396E+02 0.108E+03 0.669E+02 0.440E+02 -.109E+03 -.673E+01 -.429E+01 0.133E+01 -.356E-04 0.843E-04 -.446E-02 0.320E+01 -.173E+02 -.475E+02 -.430E+01 0.212E+02 0.424E+02 0.109E+01 -.396E+01 0.517E+01 0.164E-03 -.210E-03 -.231E-02 0.180E+02 0.755E+02 -.171E+03 -.194E+02 -.835E+02 0.171E+03 0.143E+01 0.800E+01 0.340E+00 -.266E-04 0.211E-03 -.154E-02 0.320E+01 -.173E+02 -.475E+02 -.430E+01 0.212E+02 0.424E+02 0.109E+01 -.396E+01 0.517E+01 0.164E-03 -.213E-03 -.230E-02 0.180E+02 0.755E+02 -.171E+03 -.194E+02 -.835E+02 0.171E+03 0.143E+01 0.800E+01 0.340E+00 -.266E-04 0.211E-03 -.154E-02 -.511E+02 0.178E+02 -.985E+02 0.573E+02 -.219E+02 0.968E+02 -.618E+01 0.408E+01 0.163E+01 -.137E-03 0.187E-03 -.231E-02 -.463E+02 -.406E+01 -.131E+03 0.521E+02 0.512E+01 0.127E+03 -.570E+01 -.102E+01 0.424E+01 -.163E-03 -.252E-04 -.168E-02 -.511E+02 0.178E+02 -.985E+02 0.573E+02 -.219E+02 0.968E+02 -.618E+01 0.408E+01 0.163E+01 -.138E-03 0.185E-03 -.231E-02 -.463E+02 -.406E+01 -.131E+03 0.521E+02 0.512E+01 0.127E+03 -.570E+01 -.102E+01 0.424E+01 -.164E-03 -.258E-04 -.168E-02 0.420E+02 0.198E+02 -.112E+03 -.476E+02 -.240E+02 0.111E+03 0.562E+01 0.419E+01 0.131E+01 -.254E-03 -.823E-04 -.240E-02 0.700E+02 -.217E+02 -.219E+03 -.772E+02 0.239E+02 0.223E+03 0.715E+01 -.209E+01 -.379E+01 -.483E-03 -.134E-04 -.666E-03 0.420E+02 0.198E+02 -.112E+03 -.476E+02 -.240E+02 0.111E+03 0.562E+01 0.419E+01 0.131E+01 -.254E-03 -.802E-04 -.240E-02 0.700E+02 -.217E+02 -.219E+03 -.772E+02 0.239E+02 0.223E+03 0.715E+01 -.209E+01 -.379E+01 -.483E-03 -.133E-04 -.666E-03 -.792E+00 -.250E+02 -.490E+02 0.171E+01 0.295E+02 0.433E+02 -.898E+00 -.453E+01 0.568E+01 -.754E-04 0.162E-03 -.265E-02 0.571E+01 0.486E+02 -.129E+03 -.735E+01 -.543E+02 0.125E+03 0.163E+01 0.584E+01 0.402E+01 0.109E-04 -.259E-03 -.196E-02 -.792E+00 -.250E+02 -.490E+02 0.171E+01 0.295E+02 0.433E+02 -.898E+00 -.453E+01 0.568E+01 -.754E-04 0.165E-03 -.265E-02 0.571E+01 0.486E+02 -.129E+03 -.735E+01 -.543E+02 0.125E+03 0.163E+01 0.584E+01 0.402E+01 0.107E-04 -.260E-03 -.196E-02 0.702E+02 -.120E+02 -.229E+03 -.769E+02 0.129E+02 0.234E+03 0.676E+01 -.921E+00 -.465E+01 -.637E-03 0.231E-03 0.971E-03 0.372E+02 0.119E+01 0.971E+00 -.435E+02 -.156E+01 -.617E+01 0.624E+01 0.396E+00 0.518E+01 0.118E-04 -.882E-04 -.290E-02 0.702E+02 -.120E+02 -.229E+03 -.769E+02 0.129E+02 0.234E+03 0.676E+01 -.921E+00 -.465E+01 -.637E-03 0.231E-03 0.971E-03 0.372E+02 0.119E+01 0.971E+00 -.435E+02 -.156E+01 -.617E+01 0.624E+01 0.396E+00 0.518E+01 0.120E-04 -.866E-04 -.289E-02 -.608E+02 0.292E+02 -.232E+03 0.669E+02 -.326E+02 0.236E+03 -.604E+01 0.342E+01 -.460E+01 0.847E-03 -.189E-03 0.713E-03 -.316E+02 0.144E+02 -.176E+02 0.378E+02 -.163E+02 0.140E+02 -.622E+01 0.192E+01 0.361E+01 -.276E-04 -.666E-04 -.285E-02 -.608E+02 0.292E+02 -.232E+03 0.669E+02 -.326E+02 0.236E+03 -.604E+01 0.342E+01 -.460E+01 0.847E-03 -.189E-03 0.713E-03 -.316E+02 0.144E+02 -.176E+02 0.378E+02 -.163E+02 0.140E+02 -.622E+01 0.192E+01 0.361E+01 -.279E-04 -.680E-04 -.286E-02 ----------------------------------------------------------------------------------------------- 0.159E+02 0.760E+02 0.798E+02 0.682E-12 -.355E-14 -.353E-11 -.159E+02 -.759E+02 -.788E+02 0.841E-02 -.105E-01 -.973E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07632 -0.08408 15.09263 -0.003593 -0.076217 0.042761 3.52891 4.86622 15.09263 -0.003593 -0.076217 0.042761 6.82210 9.11537 21.17828 -0.038078 -0.045410 0.040156 3.21686 4.16508 21.17828 -0.038078 -0.045410 0.040156 3.15858 8.10270 18.84431 -0.053114 0.024575 -0.061419 3.86279 1.66971 12.54869 -0.078596 0.141513 0.372141 6.76382 3.15240 18.84431 -0.053114 0.024575 -0.061419 0.25756 6.62000 12.54869 -0.078596 0.141513 0.372141 0.78153 2.32222 18.66595 0.067053 -0.011686 0.145652 6.43462 7.66470 12.37077 0.023697 -0.064903 -0.011693 4.38676 7.27252 18.66595 0.067053 -0.011686 0.145652 2.82939 2.71440 12.37077 0.023697 -0.064903 -0.011693 3.16702 8.64552 20.29459 -0.001452 0.017552 -0.013279 3.83662 0.62907 11.55443 0.010499 -0.132219 -0.124668 6.77226 3.69522 20.29459 -0.001452 0.017552 -0.013279 0.23139 5.57937 11.55443 0.010499 -0.132219 -0.124668 3.13156 9.23354 17.93996 -0.034406 -0.038756 -0.015126 3.62267 1.02480 13.96893 0.001824 0.023568 -0.128682 6.73680 4.28324 17.93996 -0.034406 -0.038756 -0.015126 0.01743 5.97510 13.96893 0.001824 0.023568 -0.128682 1.97813 7.19593 18.72887 -0.065439 -0.030960 0.134786 5.21347 2.33484 12.66630 0.083431 0.045036 -0.030810 5.58337 2.24564 18.72887 -0.065439 -0.030960 0.134786 1.60824 7.28513 12.66630 0.083431 0.045036 -0.030810 1.39097 0.77443 16.35695 -0.054387 -0.012315 -0.051077 5.39108 8.94999 14.32863 -0.060337 0.057070 0.085805 4.99620 5.72473 16.35695 -0.054387 -0.012315 -0.051077 1.78584 3.99970 14.32863 -0.060337 0.057070 0.085805 2.24713 4.92142 16.91554 -0.145267 -0.087340 -0.104893 4.85747 4.83636 13.62811 -0.013876 -0.031059 0.028011 5.85236 -0.02887 16.91554 -0.145267 -0.087340 -0.104893 1.25223 9.78665 13.62811 -0.013876 -0.031059 0.028011 0.55822 7.85370 15.76828 -0.133540 0.035779 0.005625 6.63915 1.95481 14.73019 -0.046192 -0.055678 -0.087323 4.16346 2.90340 15.76828 -0.133540 0.035779 0.005625 3.03391 6.90511 14.73019 -0.046192 -0.055678 -0.087323 1.13484 0.58655 20.58769 -0.015087 0.085160 -0.048664 1.22248 8.00562 21.96133 -0.084406 -0.107935 0.065973 4.74007 5.53684 20.58769 -0.015087 0.085160 -0.048664 4.82772 3.05532 21.96133 -0.084406 -0.107935 0.065973 1.60199 5.35679 20.70487 0.047087 0.078959 0.009809 1.95578 2.69922 22.13239 0.045125 -0.087969 -0.131271 5.20722 0.40649 20.70487 0.047087 0.078959 0.009809 5.56101 7.64951 22.13239 0.045125 -0.087969 -0.131271 3.24998 5.20983 23.11476 -0.008079 -0.012114 -0.015887 3.22681 3.09270 19.47591 0.101934 0.031399 0.060000 6.85522 0.25954 23.11476 -0.008079 -0.012114 -0.015887 6.83204 8.04299 19.47591 0.101934 0.031399 0.060000 1.11054 1.39001 17.06000 -0.027080 0.036370 -0.005582 5.68684 8.43944 13.48937 0.085865 -0.001198 -0.008979 4.71577 6.34030 17.06000 -0.027080 0.036370 -0.005582 2.08160 3.48915 13.48937 0.085865 -0.001198 -0.008979 2.02795 0.17123 16.78886 0.036676 -0.034079 -0.014456 4.69549 9.63757 14.07456 0.048840 0.036532 -0.053763 5.63318 5.12152 16.78886 0.036676 -0.034079 -0.014456 1.09026 4.68727 14.07456 0.048840 0.036532 -0.053763 1.44870 4.52927 16.50378 0.088235 0.021267 0.073055 5.75327 5.27468 13.74886 -0.040102 -0.025222 -0.029457 5.05393 9.47957 16.50378 0.088235 0.021267 0.073055 2.14804 0.32438 13.74886 -0.040102 -0.025222 -0.029457 1.96139 5.80348 17.22554 -0.000144 0.039485 -0.039691 4.98245 4.04551 13.04191 0.013512 -0.006394 0.019739 5.56663 0.85319 17.22554 -0.000144 0.039485 -0.039691 1.37721 8.99581 13.04191 0.013512 -0.006394 0.019739 1.51729 7.75304 15.56204 0.086771 0.012178 -0.048394 6.07985 2.05196 13.84495 0.023453 0.002255 0.057686 5.12252 2.80275 15.56204 0.086771 0.012178 -0.048394 2.47461 7.00225 13.84495 0.023453 0.002255 0.057686 0.17760 7.14620 15.14152 0.018763 -0.003079 0.008177 0.24402 2.47607 14.55876 0.022350 0.019428 0.035208 3.78284 2.19590 15.14152 0.018763 -0.003079 0.008177 3.84926 7.42637 14.55876 0.022350 0.019428 0.035208 0.97305 1.19550 19.78362 -0.013826 -0.047733 0.010199 1.05645 7.03963 21.91126 0.022961 0.034552 -0.083925 4.57828 6.14579 19.78362 -0.013826 -0.047733 0.010199 4.66169 2.08933 21.91126 0.022961 0.034552 -0.083925 1.94410 0.05182 20.36298 0.027949 -0.045782 -0.048058 2.01495 8.13546 21.35682 0.112447 0.041244 -0.017331 5.54933 5.00212 20.36298 0.027949 -0.045782 -0.048058 5.62018 3.18516 21.35682 0.112447 0.041244 -0.017331 0.81027 4.76991 20.50233 -0.038989 -0.015803 -0.025772 1.11815 2.93750 22.56510 -0.012759 0.053933 0.005641 4.41550 -0.18039 20.50233 -0.038989 -0.015803 -0.025772 4.72338 7.88780 22.56510 -0.012759 0.053933 0.005641 1.71737 5.97202 19.92006 0.035619 -0.028039 0.018244 1.71089 1.89716 21.57831 0.009042 0.099724 0.004757 5.32260 1.02172 19.92006 0.035619 -0.028039 0.018244 5.31612 6.84746 21.57831 0.009042 0.099724 0.004757 2.46031 5.30245 23.68179 0.069675 0.004489 -0.070276 2.47701 3.04319 18.84274 -0.099421 0.050816 0.005594 6.06555 0.35216 23.68179 0.069675 0.004489 -0.070276 6.08224 7.99349 18.84274 -0.099421 0.050816 0.005594 0.33390 -0.14293 23.67666 0.013978 -0.052943 0.000919 0.45506 7.78713 18.99031 -0.028613 0.061948 0.040542 3.93913 4.80736 23.67666 0.013978 -0.052943 0.000919 4.06030 2.83683 18.99031 -0.028613 0.061948 0.040542 ----------------------------------------------------------------------------------- total drift: -0.001993 0.002546 0.004326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3622177239 eV energy without entropy= -504.3422897791 energy(sigma->0) = -504.35225375 d Force = 0.4707931E-02[ 0.589E-04, 0.936E-02] d Energy = 0.4734482E-02-0.266E-04 d Force =-0.2148556E+02[-0.214E+02,-0.216E+02] d Ewald =-0.2148558E+02 0.197E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5262568E-02 (-0.2604493E+00) number of electron 319.9999991 magnetization augmentation part 24.2601709 magnetization free energy = -0.499215191424E+03 energy without entropy= -0.499194900077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4967001E-02 (-0.5145952E-02) number of electron 319.9999991 magnetization augmentation part 24.2738613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 0.8445 free energy = -0.499220158425E+03 energy without entropy= -0.499202311924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2182714E-02 (-0.2721601E-03) number of electron 319.9999991 magnetization augmentation part 24.2397786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6851 1.1049 0.2653 free energy = -0.499222341139E+03 energy without entropy= -0.499200850560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2870022E-02 (-0.1910507E-03) number of electron 319.9999991 magnetization augmentation part 24.2636614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 2.0277 0.9967 0.2468 free energy = -0.499219471116E+03 energy without entropy= -0.499199716656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1796647E-03 (-0.1965179E-03) number of electron 319.9999991 magnetization augmentation part 24.2651365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.0844 0.9903 0.2492 0.2492 free energy = -0.499219650781E+03 energy without entropy= -0.499200345523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9929571E-04 (-0.2499459E-03) number of electron 319.9999991 magnetization augmentation part 24.2644676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 2.1700 0.9869 0.9869 0.2511 0.1556 free energy = -0.499219551485E+03 energy without entropy= -0.499200067097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5724621E-04 (-0.3573934E-04) number of electron 319.9999991 magnetization augmentation part 24.2622324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 2.3393 1.1611 1.1611 0.7444 0.2510 0.1549 free energy = -0.499219494239E+03 energy without entropy= -0.499199552470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2886798E-05 (-0.2180232E-05) number of electron 319.9999991 magnetization augmentation part 24.2622324 magnetization free energy = -0.499219497126E+03 energy without entropy= -0.499199649443E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5460 2 -41.5460 3 -44.6566 4 -44.6566 5 -99.8581 6 -96.0499 7 -99.8581 8 -96.0499 9 -79.6046 10 -75.7560 11 -79.6046 12 -75.7561 13 -79.8463 14 -75.4133 15 -79.8463 16 -75.4135 17 -79.1907 18 -76.1474 19 -79.1907 20 -76.1474 21 -79.5726 22 -75.9961 23 -79.5726 24 -75.9961 25 -78.3258 26 -77.0759 27 -78.3258 28 -77.0759 29 -78.6914 30 -76.5334 31 -78.6914 32 -76.5334 33 -77.3782 34 -77.4239 35 -77.3782 36 -77.4239 37 -80.6646 38 -80.7149 39 -80.6646 40 -80.7149 41 -80.5200 42 -80.8720 43 -80.5200 44 -80.8720 45 -81.6841 46 -79.8332 47 -81.6841 48 -79.8332 49 -42.2571 50 -39.7104 51 -42.2571 52 -39.7104 53 -42.0801 54 -40.1232 55 -42.0801 56 -40.1232 57 -42.4035 58 -39.6929 59 -42.4035 60 -39.6929 61 -42.4559 62 -39.8638 63 -42.4559 64 -39.8638 65 -41.0923 66 -39.6648 67 -41.0923 68 -39.6648 69 -40.2273 70 -41.1657 71 -40.2273 72 -41.1657 73 -43.3714 74 -44.4556 75 -43.3714 76 -44.4556 77 -44.0179 78 -43.7820 79 -44.0179 80 -43.7820 81 -43.5776 82 -44.9191 83 -43.5776 84 -44.9191 85 -43.6390 86 -43.9081 87 -43.6390 88 -43.9081 89 -45.5067 90 -43.2500 91 -45.5067 92 -43.2500 93 -45.3913 94 -42.9892 95 -45.3913 96 -42.9892 E-fermi : -1.8847 XC(G=0): -4.3443 alpha+bet : -3.1374 Fermi energy: -1.8846751925 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2872 2.00000 2 -28.2716 2.00000 3 -26.3472 2.00000 4 -26.3388 2.00000 5 -25.6542 2.00000 6 -25.6075 2.00000 7 -25.4609 2.00000 8 -25.3968 2.00000 9 -25.2317 2.00000 10 -25.1175 2.00000 11 -25.0315 2.00000 12 -25.0151 2.00000 13 -24.4958 2.00000 14 -24.4956 2.00000 15 -24.4588 2.00000 16 -24.4401 2.00000 17 -24.1295 2.00000 18 -24.1252 2.00000 19 -24.1062 2.00000 20 -24.0937 2.00000 21 -23.9487 2.00000 22 -23.8837 2.00000 23 -23.4145 2.00000 24 -23.3975 2.00000 25 -23.0901 2.00000 26 -23.0738 2.00000 27 -22.1453 2.00000 28 -22.1296 2.00000 29 -21.8273 2.00000 30 -21.8216 2.00000 31 -21.6086 2.00000 32 -21.5254 2.00000 33 -21.2239 2.00000 34 -21.1367 2.00000 35 -20.3841 2.00000 36 -20.3673 2.00000 37 -20.3247 2.00000 38 -20.2857 2.00000 39 -20.1132 2.00000 40 -20.0206 2.00000 41 -14.5973 2.00000 42 -14.2300 2.00000 43 -14.1658 2.00000 44 -14.1476 2.00000 45 -13.6549 2.00000 46 -13.4575 2.00000 47 -13.3177 2.00000 48 -13.2524 2.00000 49 -13.1987 2.00000 50 -12.8940 2.00000 51 -12.8596 2.00000 52 -12.6487 2.00000 53 -12.6183 2.00000 54 -12.4962 2.00000 55 -11.8161 2.00000 56 -11.6604 2.00000 57 -11.5720 2.00000 58 -11.4447 2.00000 59 -11.3901 2.00000 60 -11.3581 2.00000 61 -11.2633 2.00000 62 -11.2587 2.00000 63 -11.1294 2.00000 64 -11.0109 2.00000 65 -10.8336 2.00000 66 -10.8090 2.00000 67 -10.5863 2.00000 68 -10.5607 2.00000 69 -10.4884 2.00000 70 -10.3602 2.00000 71 -10.1701 2.00000 72 -10.1197 2.00000 73 -10.0155 2.00000 74 -9.9755 2.00000 75 -9.9692 2.00000 76 -9.9540 2.00000 77 -9.9272 2.00000 78 -9.7617 2.00000 79 -9.6128 2.00000 80 -9.6022 2.00000 81 -9.5962 2.00000 82 -9.5020 2.00000 83 -9.4444 2.00000 84 -9.3970 2.00000 85 -9.1297 2.00000 86 -8.6761 2.00000 87 -8.6541 2.00000 88 -8.5008 2.00000 89 -8.4882 2.00000 90 -8.3877 2.00000 91 -8.3564 2.00000 92 -8.2889 2.00000 93 -8.2339 2.00000 94 -8.1848 2.00000 95 -8.1642 2.00000 96 -8.1472 2.00000 97 -8.0734 2.00000 98 -8.0251 2.00000 99 -7.9501 2.00000 100 -7.8287 2.00000 101 -7.8137 2.00000 102 -7.7700 2.00000 103 -7.7409 2.00000 104 -7.7126 2.00000 105 -7.7064 2.00000 106 -7.6633 2.00000 107 -7.6241 2.00000 108 -7.5995 2.00000 109 -7.5842 2.00000 110 -7.5453 2.00000 111 -7.5192 2.00000 112 -7.4826 2.00000 113 -7.3915 2.00000 114 -7.2211 2.00000 115 -7.0716 2.00000 116 -6.9092 2.00000 117 -6.8422 2.00000 118 -6.8091 2.00000 119 -6.7192 2.00000 120 -6.6886 2.00000 121 -6.6491 2.00000 122 -6.6328 2.00000 123 -6.5313 2.00000 124 -6.4141 2.00000 125 -6.2977 2.00000 126 -6.1100 2.00000 127 -6.0124 2.00000 128 -6.0087 2.00000 129 -5.9149 2.00000 130 -5.9017 2.00000 131 -5.8386 2.00000 132 -5.7681 2.00000 133 -5.5176 2.00000 134 -5.4895 2.00000 135 -5.2072 2.00000 136 -5.1919 2.00000 137 -4.9595 2.00000 138 -4.9044 2.00000 139 -4.8146 2.00000 140 -4.6829 2.00000 141 -4.5768 2.00000 142 -4.4127 2.00000 143 -4.4048 2.00000 144 -4.3348 2.00000 145 -4.2229 2.00000 146 -4.1784 2.00000 147 -3.9711 2.00000 148 -3.9270 2.00000 149 -3.8146 2.00000 150 -3.8080 2.00000 151 -3.7127 2.00000 152 -3.7073 2.00000 153 -3.4580 2.00000 154 -3.3966 2.00000 155 -2.5052 2.00000 156 -2.4172 2.00000 157 -2.2416 2.00000 158 -2.1637 2.00000 159 -1.9531 1.94707 160 -1.9231 1.72279 161 -1.9011 1.35836 162 -0.7989 0.00000 163 -0.0608 0.00000 164 0.0143 0.00000 165 0.7020 0.00000 166 0.9744 0.00000 167 1.2731 0.00000 168 1.5756 0.00000 169 1.6435 0.00000 170 1.6638 0.00000 171 1.9988 0.00000 172 2.0405 0.00000 173 2.2866 0.00000 174 2.4351 0.00000 175 2.4566 0.00000 176 2.7021 0.00000 177 2.7041 0.00000 178 2.8361 0.00000 179 2.9444 0.00000 180 3.0488 0.00000 181 3.0543 0.00000 182 3.1146 0.00000 183 3.1256 0.00000 184 3.2957 0.00000 185 3.3883 0.00000 186 3.4022 0.00000 187 3.6108 0.00000 188 3.6219 0.00000 189 3.7040 0.00000 190 3.7714 0.00000 191 3.8087 0.00000 192 3.8980 0.00000 193 4.0371 0.00000 194 4.0555 0.00000 195 4.2053 0.00000 196 4.2234 0.00000 197 4.2436 0.00000 198 4.3528 0.00000 199 4.4699 0.00000 200 4.5176 0.00000 201 4.5568 0.00000 202 4.7823 0.00000 203 4.8428 0.00000 204 4.8433 0.00000 205 4.8824 0.00000 206 4.9250 0.00000 207 5.1287 0.00000 208 5.1535 0.00000 209 5.2613 0.00000 210 5.3410 0.00000 211 5.3746 0.00000 212 5.3786 0.00000 213 5.3987 0.00000 214 5.5092 0.00000 215 5.5694 0.00000 216 5.5710 0.00000 217 5.6699 0.00000 218 5.6748 0.00000 219 5.7339 0.00000 220 5.7690 0.00000 221 5.7829 0.00000 222 5.8148 0.00000 223 5.8702 0.00000 224 5.8930 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2812 2.00000 2 -28.2733 2.00000 3 -26.3449 2.00000 4 -26.3407 2.00000 5 -25.6441 2.00000 6 -25.6214 2.00000 7 -25.4414 2.00000 8 -25.4109 2.00000 9 -25.2078 2.00000 10 -25.1460 2.00000 11 -25.0399 2.00000 12 -25.0298 2.00000 13 -24.5442 2.00000 14 -24.5368 2.00000 15 -24.4535 2.00000 16 -24.4441 2.00000 17 -24.1844 2.00000 18 -24.1780 2.00000 19 -24.0173 2.00000 20 -23.9988 2.00000 21 -23.9083 2.00000 22 -23.8654 2.00000 23 -23.4139 2.00000 24 -23.4053 2.00000 25 -23.0844 2.00000 26 -23.0759 2.00000 27 -22.1386 2.00000 28 -22.1301 2.00000 29 -21.8535 2.00000 30 -21.8484 2.00000 31 -21.5663 2.00000 32 -21.5235 2.00000 33 -21.1985 2.00000 34 -21.1581 2.00000 35 -20.3702 2.00000 36 -20.3641 2.00000 37 -20.3320 2.00000 38 -20.3103 2.00000 39 -20.0837 2.00000 40 -20.0378 2.00000 41 -14.5885 2.00000 42 -14.4308 2.00000 43 -14.1622 2.00000 44 -14.1530 2.00000 45 -13.6440 2.00000 46 -13.5360 2.00000 47 -13.3081 2.00000 48 -13.2488 2.00000 49 -13.0898 2.00000 50 -12.9928 2.00000 51 -12.8904 2.00000 52 -12.8306 2.00000 53 -12.4915 2.00000 54 -12.4263 2.00000 55 -11.7686 2.00000 56 -11.7470 2.00000 57 -11.4487 2.00000 58 -11.4327 2.00000 59 -11.3393 2.00000 60 -11.3036 2.00000 61 -11.1835 2.00000 62 -11.1363 2.00000 63 -11.0123 2.00000 64 -10.9882 2.00000 65 -10.8144 2.00000 66 -10.7268 2.00000 67 -10.6992 2.00000 68 -10.6094 2.00000 69 -10.5052 2.00000 70 -10.4342 2.00000 71 -10.1818 2.00000 72 -10.0906 2.00000 73 -9.9635 2.00000 74 -9.9586 2.00000 75 -9.9466 2.00000 76 -9.9134 2.00000 77 -9.8439 2.00000 78 -9.8130 2.00000 79 -9.7042 2.00000 80 -9.6391 2.00000 81 -9.5768 2.00000 82 -9.5000 2.00000 83 -9.4192 2.00000 84 -9.3526 2.00000 85 -9.1086 2.00000 86 -8.8351 2.00000 87 -8.6170 2.00000 88 -8.5036 2.00000 89 -8.4853 2.00000 90 -8.3869 2.00000 91 -8.3793 2.00000 92 -8.3323 2.00000 93 -8.2193 2.00000 94 -8.1828 2.00000 95 -8.0960 2.00000 96 -8.0880 2.00000 97 -8.0357 2.00000 98 -7.9968 2.00000 99 -7.9722 2.00000 100 -7.9495 2.00000 101 -7.8868 2.00000 102 -7.8780 2.00000 103 -7.7854 2.00000 104 -7.7661 2.00000 105 -7.7020 2.00000 106 -7.6371 2.00000 107 -7.5958 2.00000 108 -7.5741 2.00000 109 -7.5691 2.00000 110 -7.5077 2.00000 111 -7.4784 2.00000 112 -7.4669 2.00000 113 -7.4352 2.00000 114 -7.3355 2.00000 115 -6.9950 2.00000 116 -6.9464 2.00000 117 -6.8168 2.00000 118 -6.8083 2.00000 119 -6.7131 2.00000 120 -6.6873 2.00000 121 -6.6709 2.00000 122 -6.6373 2.00000 123 -6.3968 2.00000 124 -6.3842 2.00000 125 -6.2448 2.00000 126 -6.1616 2.00000 127 -6.1074 2.00000 128 -6.0541 2.00000 129 -5.9123 2.00000 130 -5.9099 2.00000 131 -5.8715 2.00000 132 -5.8630 2.00000 133 -5.5533 2.00000 134 -5.5207 2.00000 135 -5.1934 2.00000 136 -5.1762 2.00000 137 -4.9733 2.00000 138 -4.9409 2.00000 139 -4.8143 2.00000 140 -4.7646 2.00000 141 -4.5200 2.00000 142 -4.4496 2.00000 143 -4.3486 2.00000 144 -4.3100 2.00000 145 -4.2367 2.00000 146 -4.2331 2.00000 147 -3.9575 2.00000 148 -3.9467 2.00000 149 -3.8048 2.00000 150 -3.7971 2.00000 151 -3.7197 2.00000 152 -3.7180 2.00000 153 -3.4333 2.00000 154 -3.4008 2.00000 155 -2.4757 2.00000 156 -2.4328 2.00000 157 -2.2180 2.00000 158 -2.1803 2.00000 159 -1.9516 1.94174 160 -1.9365 1.85693 161 -1.5448 0.00000 162 -0.7813 0.00000 163 -0.1693 0.00000 164 0.2272 0.00000 165 0.4215 0.00000 166 0.6652 0.00000 167 1.1489 0.00000 168 1.3449 0.00000 169 1.4832 0.00000 170 1.9561 0.00000 171 2.0066 0.00000 172 2.2702 0.00000 173 2.3572 0.00000 174 2.5318 0.00000 175 2.6196 0.00000 176 2.6453 0.00000 177 2.7624 0.00000 178 2.8353 0.00000 179 3.0678 0.00000 180 3.0753 0.00000 181 3.1134 0.00000 182 3.2453 0.00000 183 3.2563 0.00000 184 3.3128 0.00000 185 3.3943 0.00000 186 3.4733 0.00000 187 3.5033 0.00000 188 3.6676 0.00000 189 3.7396 0.00000 190 3.7788 0.00000 191 3.8176 0.00000 192 3.8369 0.00000 193 4.0558 0.00000 194 4.0759 0.00000 195 4.1729 0.00000 196 4.3407 0.00000 197 4.3858 0.00000 198 4.4500 0.00000 199 4.4864 0.00000 200 4.5873 0.00000 201 4.5989 0.00000 202 4.6181 0.00000 203 4.7425 0.00000 204 4.7765 0.00000 205 4.8082 0.00000 206 4.9760 0.00000 207 5.0347 0.00000 208 5.1068 0.00000 209 5.1336 0.00000 210 5.2299 0.00000 211 5.3402 0.00000 212 5.4033 0.00000 213 5.4336 0.00000 214 5.4523 0.00000 215 5.4625 0.00000 216 5.5566 0.00000 217 5.6730 0.00000 218 5.6743 0.00000 219 5.7090 0.00000 220 5.7200 0.00000 221 5.8489 0.00000 222 5.8608 0.00000 223 5.9500 0.00000 224 5.9835 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2794 2.00000 2 -28.2794 2.00000 3 -26.3430 2.00000 4 -26.3430 2.00000 5 -25.6317 2.00000 6 -25.6317 2.00000 7 -25.4398 2.00000 8 -25.4398 2.00000 9 -25.1449 2.00000 10 -25.1449 2.00000 11 -25.0428 2.00000 12 -25.0428 2.00000 13 -24.4956 2.00000 14 -24.4956 2.00000 15 -24.4496 2.00000 16 -24.4495 2.00000 17 -24.1309 2.00000 18 -24.1309 2.00000 19 -24.0976 2.00000 20 -24.0976 2.00000 21 -23.9126 2.00000 22 -23.9126 2.00000 23 -23.4063 2.00000 24 -23.4063 2.00000 25 -23.0824 2.00000 26 -23.0824 2.00000 27 -22.1380 2.00000 28 -22.1380 2.00000 29 -21.8248 2.00000 30 -21.8248 2.00000 31 -21.5657 2.00000 32 -21.5657 2.00000 33 -21.1835 2.00000 34 -21.1835 2.00000 35 -20.3739 2.00000 36 -20.3739 2.00000 37 -20.3048 2.00000 38 -20.3048 2.00000 39 -20.0662 2.00000 40 -20.0662 2.00000 41 -14.4572 2.00000 42 -14.4572 2.00000 43 -14.1576 2.00000 44 -14.1576 2.00000 45 -13.4539 2.00000 46 -13.4539 2.00000 47 -13.2957 2.00000 48 -13.2957 2.00000 49 -13.0804 2.00000 50 -13.0804 2.00000 51 -12.8094 2.00000 52 -12.8094 2.00000 53 -12.5563 2.00000 54 -12.5563 2.00000 55 -11.6602 2.00000 56 -11.6602 2.00000 57 -11.5299 2.00000 58 -11.5299 2.00000 59 -11.4123 2.00000 60 -11.4123 2.00000 61 -11.2411 2.00000 62 -11.2411 2.00000 63 -11.0256 2.00000 64 -11.0256 2.00000 65 -10.7616 2.00000 66 -10.7616 2.00000 67 -10.6474 2.00000 68 -10.6474 2.00000 69 -10.5464 2.00000 70 -10.5464 2.00000 71 -10.1202 2.00000 72 -10.1202 2.00000 73 -9.9962 2.00000 74 -9.9962 2.00000 75 -9.9417 2.00000 76 -9.9417 2.00000 77 -9.7008 2.00000 78 -9.7008 2.00000 79 -9.6241 2.00000 80 -9.6241 2.00000 81 -9.6116 2.00000 82 -9.6116 2.00000 83 -9.4409 2.00000 84 -9.4409 2.00000 85 -8.9665 2.00000 86 -8.9665 2.00000 87 -8.5463 2.00000 88 -8.5463 2.00000 89 -8.4046 2.00000 90 -8.4046 2.00000 91 -8.3015 2.00000 92 -8.3015 2.00000 93 -8.2604 2.00000 94 -8.2604 2.00000 95 -8.1130 2.00000 96 -8.1130 2.00000 97 -8.0332 2.00000 98 -8.0332 2.00000 99 -7.9115 2.00000 100 -7.9115 2.00000 101 -7.8068 2.00000 102 -7.8068 2.00000 103 -7.6954 2.00000 104 -7.6954 2.00000 105 -7.6309 2.00000 106 -7.6309 2.00000 107 -7.6077 2.00000 108 -7.6077 2.00000 109 -7.5728 2.00000 110 -7.5728 2.00000 111 -7.5229 2.00000 112 -7.5229 2.00000 113 -7.3417 2.00000 114 -7.3417 2.00000 115 -7.0444 2.00000 116 -7.0444 2.00000 117 -6.8317 2.00000 118 -6.8317 2.00000 119 -6.7149 2.00000 120 -6.7149 2.00000 121 -6.6430 2.00000 122 -6.6430 2.00000 123 -6.4338 2.00000 124 -6.4338 2.00000 125 -6.1435 2.00000 126 -6.1435 2.00000 127 -6.0539 2.00000 128 -6.0539 2.00000 129 -5.9098 2.00000 130 -5.9098 2.00000 131 -5.8030 2.00000 132 -5.8030 2.00000 133 -5.4947 2.00000 134 -5.4947 2.00000 135 -5.2124 2.00000 136 -5.2124 2.00000 137 -4.9279 2.00000 138 -4.9279 2.00000 139 -4.7258 2.00000 140 -4.7258 2.00000 141 -4.4892 2.00000 142 -4.4892 2.00000 143 -4.3715 2.00000 144 -4.3715 2.00000 145 -4.2335 2.00000 146 -4.2335 2.00000 147 -3.9476 2.00000 148 -3.9476 2.00000 149 -3.7942 2.00000 150 -3.7942 2.00000 151 -3.7283 2.00000 152 -3.7283 2.00000 153 -3.4246 2.00000 154 -3.4246 2.00000 155 -2.4572 2.00000 156 -2.4572 2.00000 157 -2.2016 2.00000 158 -2.2016 2.00000 159 -1.9410 1.88893 160 -1.9410 1.88867 161 -1.5094 0.00000 162 -1.5094 0.00000 163 0.3335 0.00000 164 0.3335 0.00000 165 0.8870 0.00000 166 0.8870 0.00000 167 1.2409 0.00000 168 1.2409 0.00000 169 1.5103 0.00000 170 1.5103 0.00000 171 1.8706 0.00000 172 1.8706 0.00000 173 2.3935 0.00000 174 2.3935 0.00000 175 2.6250 0.00000 176 2.6250 0.00000 177 2.8152 0.00000 178 2.8152 0.00000 179 3.0310 0.00000 180 3.0310 0.00000 181 3.1314 0.00000 182 3.1314 0.00000 183 3.2185 0.00000 184 3.2185 0.00000 185 3.4695 0.00000 186 3.4695 0.00000 187 3.5841 0.00000 188 3.5841 0.00000 189 3.7569 0.00000 190 3.7570 0.00000 191 3.8889 0.00000 192 3.8890 0.00000 193 4.1621 0.00000 194 4.1621 0.00000 195 4.2967 0.00000 196 4.2967 0.00000 197 4.3519 0.00000 198 4.3519 0.00000 199 4.4590 0.00000 200 4.4590 0.00000 201 4.6555 0.00000 202 4.6557 0.00000 203 4.7979 0.00000 204 4.7979 0.00000 205 4.8649 0.00000 206 4.8649 0.00000 207 5.0141 0.00000 208 5.0141 0.00000 209 5.1199 0.00000 210 5.1199 0.00000 211 5.2390 0.00000 212 5.2391 0.00000 213 5.4031 0.00000 214 5.4032 0.00000 215 5.5319 0.00000 216 5.5320 0.00000 217 5.6107 0.00000 218 5.6107 0.00000 219 5.6949 0.00000 220 5.6950 0.00000 221 5.7904 0.00000 222 5.7904 0.00000 223 5.9046 0.00000 224 5.9047 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2781 2.00000 2 -28.2764 2.00000 3 -26.3435 2.00000 4 -26.3420 2.00000 5 -25.6474 2.00000 6 -25.6104 2.00000 7 -25.4534 2.00000 8 -25.4332 2.00000 9 -25.1492 2.00000 10 -25.1311 2.00000 11 -25.0805 2.00000 12 -25.0332 2.00000 13 -24.5472 2.00000 14 -24.5404 2.00000 15 -24.4490 2.00000 16 -24.4486 2.00000 17 -24.1836 2.00000 18 -24.1778 2.00000 19 -24.0294 2.00000 20 -23.9708 2.00000 21 -23.9271 2.00000 22 -23.8601 2.00000 23 -23.4110 2.00000 24 -23.4079 2.00000 25 -23.0874 2.00000 26 -23.0732 2.00000 27 -22.1362 2.00000 28 -22.1330 2.00000 29 -21.8593 2.00000 30 -21.8460 2.00000 31 -21.5578 2.00000 32 -21.5224 2.00000 33 -21.2114 2.00000 34 -21.1507 2.00000 35 -20.3685 2.00000 36 -20.3664 2.00000 37 -20.3326 2.00000 38 -20.3112 2.00000 39 -20.0786 2.00000 40 -20.0409 2.00000 41 -14.5590 2.00000 42 -14.4816 2.00000 43 -14.1637 2.00000 44 -14.1534 2.00000 45 -13.6316 2.00000 46 -13.3709 2.00000 47 -13.3235 2.00000 48 -13.3111 2.00000 49 -13.1353 2.00000 50 -13.0478 2.00000 51 -12.8779 2.00000 52 -12.8387 2.00000 53 -12.5060 2.00000 54 -12.4540 2.00000 55 -11.6988 2.00000 56 -11.5869 2.00000 57 -11.5163 2.00000 58 -11.5015 2.00000 59 -11.4242 2.00000 60 -11.2530 2.00000 61 -11.1916 2.00000 62 -11.1652 2.00000 63 -10.9766 2.00000 64 -10.9550 2.00000 65 -10.8157 2.00000 66 -10.7272 2.00000 67 -10.7043 2.00000 68 -10.5952 2.00000 69 -10.5706 2.00000 70 -10.4574 2.00000 71 -10.1023 2.00000 72 -10.0789 2.00000 73 -9.9915 2.00000 74 -9.9551 2.00000 75 -9.9369 2.00000 76 -9.9142 2.00000 77 -9.8619 2.00000 78 -9.7736 2.00000 79 -9.7019 2.00000 80 -9.6243 2.00000 81 -9.5616 2.00000 82 -9.5417 2.00000 83 -9.4154 2.00000 84 -9.3607 2.00000 85 -9.0344 2.00000 86 -9.0276 2.00000 87 -8.6121 2.00000 88 -8.5308 2.00000 89 -8.4313 2.00000 90 -8.4103 2.00000 91 -8.4017 2.00000 92 -8.3345 2.00000 93 -8.2171 2.00000 94 -8.1613 2.00000 95 -8.1328 2.00000 96 -8.0702 2.00000 97 -8.0208 2.00000 98 -8.0175 2.00000 99 -7.9815 2.00000 100 -7.9228 2.00000 101 -7.8428 2.00000 102 -7.7850 2.00000 103 -7.7356 2.00000 104 -7.7186 2.00000 105 -7.6637 2.00000 106 -7.6573 2.00000 107 -7.6036 2.00000 108 -7.6004 2.00000 109 -7.5572 2.00000 110 -7.5331 2.00000 111 -7.4746 2.00000 112 -7.4709 2.00000 113 -7.3842 2.00000 114 -7.3790 2.00000 115 -7.1019 2.00000 116 -7.0183 2.00000 117 -6.8731 2.00000 118 -6.7843 2.00000 119 -6.7143 2.00000 120 -6.7067 2.00000 121 -6.6559 2.00000 122 -6.5665 2.00000 123 -6.4343 2.00000 124 -6.2958 2.00000 125 -6.2191 2.00000 126 -6.1703 2.00000 127 -6.1440 2.00000 128 -6.0951 2.00000 129 -5.9123 2.00000 130 -5.9078 2.00000 131 -5.8720 2.00000 132 -5.8607 2.00000 133 -5.5866 2.00000 134 -5.4682 2.00000 135 -5.1914 2.00000 136 -5.1689 2.00000 137 -4.9791 2.00000 138 -4.9272 2.00000 139 -4.8193 2.00000 140 -4.7554 2.00000 141 -4.4949 2.00000 142 -4.4765 2.00000 143 -4.3716 2.00000 144 -4.3144 2.00000 145 -4.2374 2.00000 146 -4.2160 2.00000 147 -3.9580 2.00000 148 -3.9394 2.00000 149 -3.8283 2.00000 150 -3.7828 2.00000 151 -3.7465 2.00000 152 -3.7021 2.00000 153 -3.4163 2.00000 154 -3.4108 2.00000 155 -2.4893 2.00000 156 -2.4303 2.00000 157 -2.2159 2.00000 158 -2.1729 2.00000 159 -1.9461 1.91748 160 -1.9398 1.88094 161 -1.2094 0.00000 162 -1.2055 0.00000 163 -0.2155 0.00000 164 -0.0315 0.00000 165 0.7247 0.00000 166 0.8554 0.00000 167 1.2009 0.00000 168 1.6138 0.00000 169 1.6929 0.00000 170 1.7457 0.00000 171 1.9128 0.00000 172 1.9535 0.00000 173 2.4606 0.00000 174 2.5336 0.00000 175 2.5876 0.00000 176 2.6956 0.00000 177 2.7349 0.00000 178 2.8262 0.00000 179 2.9469 0.00000 180 3.0068 0.00000 181 3.2022 0.00000 182 3.2461 0.00000 183 3.2909 0.00000 184 3.3044 0.00000 185 3.3648 0.00000 186 3.3746 0.00000 187 3.5161 0.00000 188 3.5744 0.00000 189 3.6527 0.00000 190 3.7445 0.00000 191 3.8757 0.00000 192 3.8868 0.00000 193 3.9857 0.00000 194 4.0643 0.00000 195 4.2404 0.00000 196 4.2582 0.00000 197 4.3504 0.00000 198 4.3882 0.00000 199 4.4588 0.00000 200 4.5333 0.00000 201 4.6978 0.00000 202 4.7121 0.00000 203 4.8349 0.00000 204 4.8538 0.00000 205 4.9137 0.00000 206 4.9729 0.00000 207 5.0707 0.00000 208 5.1024 0.00000 209 5.1828 0.00000 210 5.2083 0.00000 211 5.3046 0.00000 212 5.3495 0.00000 213 5.4519 0.00000 214 5.4926 0.00000 215 5.5235 0.00000 216 5.5812 0.00000 217 5.5845 0.00000 218 5.6202 0.00000 219 5.6840 0.00000 220 5.7502 0.00000 221 5.7531 0.00000 222 5.8430 0.00000 223 5.8523 0.00000 224 5.9661 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 0.000 0.002 -0.002 0.000 0.006 -0.004 9.681 30.954 0.001 0.011 -0.008 0.001 0.023 -0.017 0.000 0.001 6.914 0.001 -0.000 10.347 0.001 -0.001 0.002 0.011 0.001 6.915 0.001 0.001 10.349 0.001 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.001 10.347 0.000 0.001 10.347 0.001 -0.001 14.565 0.001 -0.001 0.006 0.023 0.001 10.349 0.001 0.001 14.567 0.003 -0.004 -0.017 -0.001 0.001 10.347 -0.001 0.003 14.564 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.000 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.891 -0.041 -0.000 -0.041 0.027 -0.000 0.005 -0.004 0.007 0.005 -0.008 -0.017 0.015 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 -0.000 0.096 0.002 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 -0.000 -0.009 -0.041 0.001 0.002 0.098 -0.010 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.027 -0.002 0.003 -0.010 0.112 -0.000 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.005 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.007 0.013 0.002 0.004 0.011 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.002 0.017 -0.012 0.009 -0.017 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.009 0.004 -0.012 0.040 -0.006 0.015 -0.001 -0.009 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289532 Edisp (eV): -5.15285 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78165.98066 78090.95756-84717.89656 -182.36162 622.65062 58.46222 Hartree 82912.14133 83076.94834-77173.97673 -59.61074 296.38989 56.27791 E(xc) -1468.89648 -1470.41947 -1471.88712 -0.67544 1.70489 0.00592 Local ************************157564.96487 209.72852 -840.16563 -119.43863 n-local -843.75717 -838.16331 -853.05531 -1.64647 2.86386 0.88847 augment 205.03651 213.02767 217.42779 2.07386 -5.18931 0.40684 Kinetic 6038.25288 6140.14867 6221.59777 31.63754 -77.92718 4.39652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70765 -6.83292 -5.81958 0.03384 0.12670 -0.04694 ------------------------------------------------------------------------------------- Total 1.94258 -4.78705 -5.90622 -0.82051 0.45383 0.95230 in kB 1.67684 -4.13219 -5.09826 -0.70827 0.39175 0.82202 external pressure = -2.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.466E+01 -.286E+01 0.149E+03 -.373E+01 0.280E+01 -.150E+03 -.961E+00 -.126E-01 0.140E+01 -.721E-05 -.231E-03 0.103E-02 0.466E+01 -.286E+01 0.149E+03 -.373E+01 0.280E+01 -.150E+03 -.961E+00 -.126E-01 0.140E+01 -.532E-04 0.461E-04 0.108E-02 0.453E+01 -.346E+01 -.277E+03 -.459E+01 0.290E+01 0.275E+03 0.302E-01 0.539E+00 0.129E+01 0.141E-03 -.157E-04 0.178E-02 0.453E+01 -.346E+01 -.277E+03 -.459E+01 0.290E+01 0.275E+03 0.302E-01 0.539E+00 0.129E+01 0.141E-03 -.108E-04 0.179E-02 -.405E+00 -.114E+02 -.284E+03 0.489E-01 0.135E+02 0.279E+03 0.284E+00 -.213E+01 0.498E+01 -.129E-02 0.141E-03 0.235E-02 0.360E+01 0.821E+01 0.988E+03 -.497E+01 -.102E+02 -.994E+03 0.130E+01 0.204E+01 0.631E+01 0.455E-03 0.267E-02 0.423E-02 -.405E+00 -.114E+02 -.284E+03 0.489E-01 0.135E+02 0.279E+03 0.284E+00 -.213E+01 0.498E+01 -.128E-02 0.177E-03 0.240E-02 0.360E+01 0.821E+01 0.988E+03 -.497E+01 -.102E+02 -.994E+03 0.130E+01 0.204E+01 0.631E+01 0.395E-03 0.345E-02 0.260E-02 -.184E+03 0.110E+03 -.194E+03 0.219E+03 -.132E+03 0.185E+03 -.351E+02 0.218E+02 0.928E+01 0.570E-03 0.115E-02 0.112E-02 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.309E+02 -.306E+02 0.135E+02 -.237E-02 0.240E-02 0.315E-02 -.184E+03 0.110E+03 -.194E+03 0.219E+03 -.132E+03 0.185E+03 -.351E+02 0.218E+02 0.928E+01 0.577E-03 0.115E-02 0.106E-02 0.205E+03 -.171E+03 0.109E+04 -.236E+03 0.201E+03 -.110E+04 0.309E+02 -.306E+02 0.135E+02 -.364E-02 0.397E-02 0.312E-02 -.233E+02 -.821E+02 -.840E+03 0.258E+02 0.927E+02 0.874E+03 -.254E+01 -.105E+02 -.336E+02 0.351E-02 0.240E-02 0.553E-02 0.215E+01 0.216E+03 0.127E+04 -.298E+01 -.254E+03 -.131E+04 0.840E+00 0.381E+02 0.378E+02 0.137E-02 -.706E-02 -.251E-02 -.233E+02 -.821E+02 -.840E+03 0.258E+02 0.927E+02 0.874E+03 -.254E+01 -.105E+02 -.336E+02 0.351E-02 0.242E-02 0.555E-02 0.215E+01 0.216E+03 0.127E+04 -.298E+01 -.254E+03 -.131E+04 0.840E+00 0.381E+02 0.378E+02 0.753E-03 -.365E-02 -.111E-02 -.434E+01 -.201E+03 0.578E+02 0.521E+01 0.240E+03 -.891E+02 -.901E+00 -.393E+02 0.313E+02 -.242E-02 -.731E-03 0.802E-03 0.519E+02 0.113E+03 0.502E+03 -.575E+02 -.126E+03 -.473E+03 0.556E+01 0.136E+02 -.299E+02 -.179E-02 -.136E-02 0.901E-02 -.434E+01 -.201E+03 0.578E+02 0.521E+01 0.240E+03 -.891E+02 -.901E+00 -.393E+02 0.313E+02 -.242E-02 -.620E-03 0.830E-03 0.519E+02 0.113E+03 0.502E+03 -.575E+02 -.126E+03 -.473E+03 0.556E+01 0.136E+02 -.299E+02 -.153E-02 -.154E-03 0.730E-02 0.177E+03 0.134E+03 -.217E+03 -.209E+03 -.160E+03 0.209E+03 0.323E+02 0.263E+02 0.800E+01 -.101E-02 0.188E-02 0.698E-02 -.251E+03 -.909E+02 0.102E+04 0.287E+03 0.109E+03 -.103E+04 -.362E+02 -.181E+02 0.576E+01 0.485E-02 0.200E-02 0.613E-02 0.177E+03 0.134E+03 -.217E+03 -.209E+03 -.160E+03 0.209E+03 0.323E+02 0.263E+02 0.800E+01 -.989E-03 0.188E-02 0.705E-02 -.251E+03 -.909E+02 0.102E+04 0.287E+03 0.109E+03 -.103E+04 -.362E+02 -.181E+02 0.576E+01 0.337E-02 0.159E-02 0.529E-02 -.243E+02 -.225E+02 0.239E+03 0.169E+02 0.249E+02 -.279E+03 0.734E+01 -.244E+01 0.395E+02 -.205E-02 -.196E-02 0.925E-03 0.250E+02 0.342E+02 0.569E+03 -.174E+02 -.436E+02 -.541E+03 -.771E+01 0.942E+01 -.271E+02 0.231E-02 0.465E-03 0.382E-02 -.243E+02 -.225E+02 0.239E+03 0.169E+02 0.249E+02 -.279E+03 0.734E+01 -.244E+01 0.395E+02 -.196E-02 -.169E-02 0.807E-03 0.250E+02 0.342E+02 0.569E+03 -.174E+02 -.436E+02 -.541E+03 -.771E+01 0.942E+01 -.271E+02 0.159E-02 0.174E-02 0.401E-02 -.291E+02 0.395E+02 0.683E+02 0.669E+02 -.584E+02 -.611E+02 -.379E+02 0.189E+02 -.735E+01 -.109E-02 -.698E-03 -.150E-02 0.562E+02 -.543E+02 0.791E+03 -.822E+02 0.678E+02 -.784E+03 0.260E+02 -.134E+02 -.681E+01 -.102E-02 0.306E-03 0.532E-02 -.291E+02 0.395E+02 0.683E+02 0.669E+02 -.584E+02 -.611E+02 -.379E+02 0.189E+02 -.735E+01 -.106E-02 -.954E-03 -.152E-02 0.562E+02 -.543E+02 0.791E+03 -.822E+02 0.678E+02 -.784E+03 0.260E+02 -.134E+02 -.681E+01 -.178E-02 -.191E-02 0.550E-02 0.400E+02 -.217E+02 0.204E+03 -.601E+02 0.397E+02 -.178E+03 0.199E+02 -.180E+02 -.268E+02 -.227E-02 -.198E-03 0.248E-02 -.474E+02 -.819E+01 0.493E+03 0.324E+02 -.695E+01 -.468E+03 0.149E+02 0.151E+02 -.253E+02 0.161E-03 -.242E-02 0.457E-02 0.400E+02 -.217E+02 0.204E+03 -.601E+02 0.397E+02 -.178E+03 0.199E+02 -.180E+02 -.268E+02 -.225E-02 -.107E-04 0.344E-02 -.474E+02 -.819E+01 0.493E+03 0.324E+02 -.695E+01 -.468E+03 0.149E+02 0.151E+02 -.253E+02 -.388E-03 -.224E-02 0.386E-02 0.877E+01 0.392E+00 -.747E+03 -.267E+02 0.164E+01 0.773E+03 0.180E+02 -.197E+01 -.269E+02 0.248E-03 0.363E-02 0.266E-02 0.270E+01 -.833E+00 -.107E+04 -.161E+02 0.271E+02 0.109E+04 0.134E+02 -.264E+02 -.236E+02 -.146E-02 -.536E-02 0.417E-02 0.877E+01 0.392E+00 -.747E+03 -.267E+02 0.164E+01 0.773E+03 0.180E+02 -.197E+01 -.269E+02 0.248E-03 0.366E-02 0.264E-02 0.270E+01 -.833E+00 -.107E+04 -.161E+02 0.271E+02 0.109E+04 0.134E+02 -.264E+02 -.236E+02 -.146E-02 -.536E-02 0.418E-02 0.235E+01 -.774E+01 -.791E+03 0.125E+02 0.102E+02 0.820E+03 -.148E+02 -.242E+01 -.285E+02 -.161E-02 -.721E-03 0.984E-02 -.305E+02 0.848E+01 -.105E+04 0.668E+02 0.286E+01 0.106E+04 -.362E+02 -.114E+02 -.474E+01 -.120E-02 -.154E-03 0.489E-02 0.235E+01 -.774E+01 -.791E+03 0.125E+02 0.102E+02 0.820E+03 -.148E+02 -.242E+01 -.285E+02 -.161E-02 -.739E-03 0.985E-02 -.305E+02 0.848E+01 -.105E+04 0.668E+02 0.286E+01 0.106E+04 -.362E+02 -.114E+02 -.474E+01 -.120E-02 -.159E-03 0.488E-02 0.190E+01 -.466E+02 -.108E+04 0.315E+01 0.618E+02 0.104E+04 -.505E+01 -.152E+02 0.390E+02 0.641E-02 -.463E-02 0.613E-02 0.962E+01 0.935E+00 -.451E+03 -.106E+02 0.367E+01 0.480E+03 0.108E+01 -.459E+01 -.291E+02 -.724E-03 0.221E-02 0.446E-02 0.190E+01 -.466E+02 -.108E+04 0.315E+01 0.618E+02 0.104E+04 -.505E+01 -.152E+02 0.390E+02 0.641E-02 -.463E-02 0.613E-02 0.962E+01 0.935E+00 -.451E+03 -.106E+02 0.367E+01 0.480E+03 0.108E+01 -.459E+01 -.291E+02 -.722E-03 0.218E-02 0.442E-02 0.127E+02 -.438E+02 -.285E+02 -.152E+02 0.493E+02 0.343E+02 0.244E+01 -.537E+01 -.580E+01 0.761E-04 -.104E-03 0.666E-04 0.370E+01 0.193E+02 0.174E+03 -.181E+01 -.225E+02 -.179E+03 -.182E+01 0.324E+01 0.520E+01 0.129E-03 -.832E-04 0.709E-03 0.127E+02 -.438E+02 -.285E+02 -.152E+02 0.493E+02 0.343E+02 0.244E+01 -.537E+01 -.580E+01 0.835E-04 -.855E-04 0.447E-04 0.370E+01 0.193E+02 0.174E+03 -.181E+01 -.225E+02 -.179E+03 -.182E+01 0.324E+01 0.520E+01 -.164E-03 0.256E-03 0.916E-03 -.454E+02 0.362E+02 -.169E+01 0.508E+02 -.413E+02 0.515E+01 -.542E+01 0.512E+01 -.345E+01 -.101E-03 -.544E-04 0.157E-03 0.378E+02 -.203E+02 0.122E+03 -.427E+02 0.251E+02 -.124E+03 0.489E+01 -.475E+01 0.168E+01 0.444E-03 -.503E-03 0.928E-03 -.454E+02 0.362E+02 -.169E+01 0.508E+02 -.413E+02 0.515E+01 -.542E+01 0.512E+01 -.345E+01 -.906E-04 -.130E-04 0.151E-03 0.378E+02 -.203E+02 0.122E+03 -.427E+02 0.251E+02 -.124E+03 0.489E+01 -.475E+01 0.168E+01 0.400E-03 -.278E-03 0.824E-03 0.618E+02 0.324E+02 0.581E+02 -.684E+02 -.359E+02 -.615E+02 0.660E+01 0.351E+01 0.354E+01 0.247E-03 0.774E-04 0.207E-03 -.365E+02 -.179E+02 0.114E+03 0.428E+02 0.211E+02 -.113E+03 -.629E+01 -.320E+01 -.885E+00 -.323E-03 -.134E-04 0.774E-03 0.618E+02 0.324E+02 0.581E+02 -.684E+02 -.359E+02 -.615E+02 0.660E+01 0.351E+01 0.354E+01 0.256E-03 0.233E-04 0.206E-03 -.365E+02 -.179E+02 0.114E+03 0.428E+02 0.211E+02 -.113E+03 -.629E+01 -.320E+01 -.885E+00 -.444E-03 -.294E-03 0.923E-03 0.255E+02 -.586E+02 -.126E+02 -.278E+02 0.661E+02 0.152E+02 0.226E+01 -.748E+01 -.268E+01 -.645E-04 -.142E-03 -.259E-04 -.115E+02 0.306E+02 0.195E+03 0.124E+02 -.368E+02 -.200E+03 -.865E+00 0.614E+01 0.467E+01 0.657E-04 0.300E-03 0.585E-03 0.255E+02 -.586E+02 -.126E+02 -.278E+02 0.661E+02 0.152E+02 0.226E+01 -.748E+01 -.268E+01 -.606E-04 -.163E-03 -.443E-05 -.115E+02 0.306E+02 0.195E+03 0.124E+02 -.368E+02 -.200E+03 -.865E+00 0.614E+01 0.467E+01 -.113E-03 -.229E-03 0.560E-03 -.673E+02 -.805E+00 0.593E+02 0.751E+02 0.736E-02 -.609E+02 -.770E+01 0.779E+00 0.162E+01 0.594E-04 0.477E-04 0.401E-03 -.113E+01 -.252E+01 0.156E+03 -.174E+01 0.296E+01 -.161E+03 0.290E+01 -.428E+00 0.459E+01 0.143E-03 -.384E-04 0.635E-03 -.673E+02 -.805E+00 0.593E+02 0.751E+02 0.736E-02 -.609E+02 -.770E+01 0.779E+00 0.162E+01 0.848E-04 0.818E-04 0.560E-03 -.113E+01 -.252E+01 0.156E+03 -.174E+01 0.296E+01 -.161E+03 0.290E+01 -.428E+00 0.459E+01 -.106E-03 0.565E-05 0.363E-03 0.316E+02 0.368E+02 0.837E+02 -.342E+02 -.416E+02 -.878E+02 0.270E+01 0.472E+01 0.407E+01 -.140E-03 0.319E-03 0.819E-03 -.601E+02 -.397E+02 0.108E+03 0.668E+02 0.440E+02 -.109E+03 -.671E+01 -.428E+01 0.133E+01 0.405E-03 0.108E-03 0.615E-03 0.316E+02 0.368E+02 0.837E+02 -.342E+02 -.416E+02 -.878E+02 0.270E+01 0.472E+01 0.407E+01 -.156E-03 0.287E-03 0.104E-02 -.601E+02 -.397E+02 0.108E+03 0.668E+02 0.440E+02 -.109E+03 -.671E+01 -.428E+01 0.133E+01 0.397E-03 0.833E-04 0.519E-03 0.330E+01 -.174E+02 -.475E+02 -.441E+01 0.214E+02 0.423E+02 0.110E+01 -.398E+01 0.519E+01 0.192E-03 -.225E-03 0.110E-02 0.178E+02 0.753E+02 -.171E+03 -.191E+02 -.833E+02 0.170E+03 0.139E+01 0.800E+01 0.411E+00 0.660E-05 0.188E-03 0.849E-03 0.330E+01 -.174E+02 -.475E+02 -.441E+01 0.214E+02 0.423E+02 0.110E+01 -.398E+01 0.519E+01 0.193E-03 -.221E-03 0.109E-02 0.178E+02 0.753E+02 -.171E+03 -.191E+02 -.833E+02 0.170E+03 0.139E+01 0.800E+01 0.411E+00 0.666E-05 0.187E-03 0.851E-03 -.511E+02 0.177E+02 -.982E+02 0.573E+02 -.218E+02 0.965E+02 -.619E+01 0.406E+01 0.164E+01 -.394E-04 0.319E-03 0.783E-03 -.465E+02 -.463E+01 -.132E+03 0.523E+02 0.573E+01 0.128E+03 -.570E+01 -.107E+01 0.417E+01 0.115E-03 -.276E-03 0.984E-03 -.511E+02 0.177E+02 -.982E+02 0.573E+02 -.218E+02 0.965E+02 -.619E+01 0.406E+01 0.164E+01 -.383E-04 0.323E-03 0.782E-03 -.465E+02 -.463E+01 -.132E+03 0.523E+02 0.573E+01 0.128E+03 -.570E+01 -.107E+01 0.417E+01 0.116E-03 -.275E-03 0.986E-03 0.418E+02 0.196E+02 -.113E+03 -.474E+02 -.238E+02 0.111E+03 0.560E+01 0.417E+01 0.130E+01 -.627E-03 -.352E-03 0.939E-03 0.700E+02 -.220E+02 -.219E+03 -.771E+02 0.242E+02 0.223E+03 0.713E+01 -.213E+01 -.377E+01 -.314E-03 0.141E-05 0.700E-03 0.418E+02 0.196E+02 -.113E+03 -.474E+02 -.238E+02 0.111E+03 0.560E+01 0.417E+01 0.130E+01 -.627E-03 -.355E-03 0.939E-03 0.700E+02 -.220E+02 -.219E+03 -.771E+02 0.242E+02 0.223E+03 0.713E+01 -.213E+01 -.377E+01 -.314E-03 0.945E-06 0.699E-03 -.602E+00 -.250E+02 -.489E+02 0.152E+01 0.296E+02 0.431E+02 -.874E+00 -.453E+01 0.570E+01 -.468E-04 0.650E-03 0.222E-03 0.583E+01 0.490E+02 -.129E+03 -.752E+01 -.549E+02 0.125E+03 0.165E+01 0.591E+01 0.406E+01 -.116E-03 -.188E-03 0.696E-03 -.602E+00 -.250E+02 -.489E+02 0.152E+01 0.296E+02 0.431E+02 -.874E+00 -.453E+01 0.570E+01 -.466E-04 0.646E-03 0.227E-03 0.583E+01 0.490E+02 -.129E+03 -.752E+01 -.549E+02 0.125E+03 0.165E+01 0.591E+01 0.406E+01 -.116E-03 -.188E-03 0.694E-03 0.702E+02 -.126E+02 -.229E+03 -.769E+02 0.136E+02 0.234E+03 0.678E+01 -.982E+00 -.465E+01 0.645E-04 -.174E-03 0.703E-03 0.369E+02 0.129E+01 0.912E+00 -.432E+02 -.166E+01 -.605E+01 0.620E+01 0.408E+00 0.516E+01 -.131E-03 0.129E-04 0.279E-03 0.702E+02 -.126E+02 -.229E+03 -.769E+02 0.136E+02 0.234E+03 0.678E+01 -.982E+00 -.465E+01 0.648E-04 -.175E-03 0.703E-03 0.369E+02 0.129E+01 0.912E+00 -.432E+02 -.166E+01 -.605E+01 0.620E+01 0.408E+00 0.516E+01 -.130E-03 0.751E-05 0.269E-03 -.606E+02 0.292E+02 -.232E+03 0.667E+02 -.326E+02 0.237E+03 -.601E+01 0.341E+01 -.464E+01 -.541E-04 0.148E-03 0.166E-03 -.316E+02 0.144E+02 -.175E+02 0.378E+02 -.163E+02 0.139E+02 -.622E+01 0.192E+01 0.361E+01 0.366E-03 -.138E-03 0.272E-03 -.606E+02 0.292E+02 -.232E+03 0.667E+02 -.326E+02 0.237E+03 -.601E+01 0.341E+01 -.464E+01 -.538E-04 0.149E-03 0.166E-03 -.316E+02 0.144E+02 -.175E+02 0.378E+02 -.163E+02 0.139E+02 -.622E+01 0.192E+01 0.361E+01 0.366E-03 -.134E-03 0.282E-03 ----------------------------------------------------------------------------------------------- 0.155E+02 0.751E+02 0.789E+02 0.398E-12 0.870E-12 0.208E-12 -.155E+02 -.751E+02 -.791E+02 -.574E-02 -.663E-02 0.200E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07574 -0.08440 15.09351 -0.015113 -0.075643 0.042735 3.52950 4.86590 15.09351 -0.015113 -0.075643 0.042735 6.82275 9.11415 21.17879 -0.026856 -0.037947 0.038915 3.21751 4.16386 21.17879 -0.026856 -0.037947 0.038915 3.15891 8.10453 18.84484 -0.066022 -0.045757 -0.060514 3.86262 1.66959 12.55202 -0.070640 0.039740 0.217785 6.76415 3.15423 18.84484 -0.066022 -0.045757 -0.060514 0.25738 6.61988 12.55202 -0.070640 0.039740 0.217785 0.78177 2.32380 18.66361 0.051628 0.000009 0.150959 6.43481 7.66403 12.37089 0.016502 -0.057841 0.001905 4.38700 7.27410 18.66361 0.051628 0.000009 0.150959 2.82958 2.71373 12.37089 0.016502 -0.057841 0.001905 3.17065 8.64832 20.29427 -0.002472 0.029748 0.004458 3.83804 0.62784 11.55501 0.008804 -0.038759 -0.018381 6.77589 3.69803 20.29427 -0.002472 0.029748 0.004458 0.23281 5.57814 11.55501 0.008804 -0.038759 -0.018381 3.12880 9.23232 17.93821 -0.028878 0.006567 -0.031691 3.62119 1.02465 13.97039 -0.000651 0.018733 -0.117286 6.73403 4.28202 17.93821 -0.028878 0.006567 -0.031691 0.01595 5.97495 13.97039 -0.000651 0.018733 -0.117286 1.97753 7.19795 18.73424 -0.049155 -0.033251 0.129902 5.21355 2.33420 12.66854 0.083149 0.045329 -0.019456 5.58276 2.24765 18.73424 -0.049155 -0.033251 0.129902 1.60831 7.28449 12.66854 0.083149 0.045329 -0.019456 1.38912 0.77265 16.35694 -0.033375 -0.026637 -0.060326 5.39229 8.95099 14.32767 -0.051117 0.033875 0.081238 4.99436 5.72295 16.35694 -0.033375 -0.026637 -0.060326 1.78706 4.00070 14.32767 -0.051117 0.033875 0.081238 2.24604 4.92176 16.91415 -0.116340 -0.040569 -0.069610 4.85681 4.83562 13.62922 -0.003469 0.007339 0.047056 5.85128 -0.02854 16.91415 -0.116340 -0.040569 -0.069610 1.25158 9.78592 13.62922 -0.003469 0.007339 0.047056 0.55738 7.85295 15.76854 -0.092717 0.046342 0.009973 6.63875 1.95330 14.73063 -0.025047 -0.030252 -0.101180 4.16261 2.90266 15.76854 -0.092717 0.046342 0.009973 3.03352 6.90360 14.73063 -0.025047 -0.030252 -0.101180 1.13477 0.58878 20.58503 0.004105 0.046499 -0.023067 1.22095 8.00126 21.95851 -0.013606 -0.083842 0.032909 4.74000 5.53908 20.58503 0.004105 0.046499 -0.023067 4.82619 3.05097 21.95851 -0.013606 -0.083842 0.032909 1.60189 5.35618 20.70902 0.021083 0.073342 0.007140 1.95575 2.69904 22.13298 0.052804 -0.001448 -0.066465 5.20712 0.40589 20.70902 0.021083 0.073342 0.007140 5.56098 7.64933 22.13298 0.052804 -0.001448 -0.066465 3.25426 5.20514 23.11472 0.010449 -0.011632 -0.014757 3.22584 3.09546 19.47589 0.055801 0.019827 0.007884 6.85950 0.25485 23.11472 0.010449 -0.011632 -0.014757 6.83108 8.04575 19.47589 0.055801 0.019827 0.007884 1.10920 1.39047 17.05755 -0.033466 0.049366 0.012312 5.68846 8.43798 13.48931 0.081330 0.010319 -0.004123 4.71444 6.34077 17.05755 -0.033466 0.049366 0.012312 2.08322 3.48769 13.48931 0.081330 0.010319 -0.004123 2.02692 0.17082 16.79014 0.027410 -0.027638 -0.017925 4.69630 9.63677 14.07262 0.044849 0.041274 -0.053321 5.63215 5.12112 16.79014 0.027410 -0.027638 -0.017925 1.09107 4.68648 14.07262 0.044849 0.041274 -0.053321 1.44991 4.52842 16.50165 0.044984 0.000281 0.051609 5.75286 5.27338 13.74958 -0.044123 -0.018337 -0.025203 5.05514 9.47871 16.50165 0.044984 0.000281 0.051609 2.14762 0.32308 13.74958 -0.044123 -0.018337 -0.025203 1.95817 5.80450 17.22201 0.009775 0.015188 -0.047336 4.98278 4.04659 13.04314 0.011216 -0.049904 -0.012008 5.56340 0.85420 17.22201 0.009775 0.015188 -0.047336 1.37754 8.99689 13.04314 0.011216 -0.049904 -0.012008 1.51709 7.75293 15.55949 0.037718 0.005673 -0.042399 6.07926 2.05071 13.84436 0.027789 0.001041 0.067593 5.12232 2.80264 15.55949 0.037718 0.005673 -0.042399 2.47403 7.00100 13.84436 0.027789 0.001041 0.067593 0.17356 7.14604 15.14383 0.033933 -0.006417 0.004796 0.24381 2.47556 14.55923 -0.004695 0.001635 0.040562 3.77880 2.19575 15.14383 0.033933 -0.006417 0.004796 3.84904 7.42586 14.55923 -0.004695 0.001635 0.040562 0.97228 1.19830 19.78281 -0.018821 -0.033431 -0.012055 1.05979 7.03488 21.89978 0.020043 0.023252 -0.084565 4.57751 6.14860 19.78281 -0.018821 -0.033431 -0.012055 4.66502 2.08459 21.89978 0.020043 0.023252 -0.084565 1.94515 0.05608 20.35868 0.008702 -0.041606 -0.037677 2.01883 8.13812 21.36027 0.054663 0.031784 0.005450 5.55039 5.00638 20.35868 0.008702 -0.041606 -0.037677 5.62406 3.18783 21.36027 0.054663 0.031784 0.005450 0.80935 4.76877 20.50676 -0.025673 -0.015348 -0.019634 1.11837 2.94175 22.56476 0.007635 0.036426 -0.010756 4.41459 -0.18153 20.50676 -0.025673 -0.015348 -0.019634 4.72360 7.89204 22.56476 0.007635 0.036426 -0.010756 1.71390 5.97034 19.92330 0.055581 -0.013775 0.014027 1.71182 1.89863 21.58093 -0.023378 0.031922 -0.043298 5.31914 1.02004 19.92330 0.055581 -0.013775 0.014027 5.31706 6.84892 21.58093 -0.023378 0.031922 -0.043298 2.46471 5.30484 23.67976 0.045532 0.010556 -0.060770 2.47522 3.04409 18.84169 -0.059759 0.055534 0.046865 6.06995 0.35454 23.67976 0.045532 0.010556 -0.060770 6.08046 7.99438 18.84169 -0.059759 0.055534 0.046865 0.33502 -0.14685 23.68104 0.015418 -0.054432 -0.008917 0.45406 7.78980 18.99020 -0.025532 0.062863 0.046645 3.94025 4.80344 23.68104 0.015418 -0.054432 -0.008917 4.05930 2.83950 18.99020 -0.025532 0.062863 0.046645 ----------------------------------------------------------------------------------- total drift: 0.000086 -0.001106 -0.003566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3723467760 eV energy without entropy= -504.3524990933 energy(sigma->0) = -504.36242293 d Force = 0.1009445E-01[ 0.801E-02, 0.122E-01] d Energy = 0.1012905E-01-0.346E-04 d Force =-0.1769711E+02[-0.176E+02,-0.177E+02] d Ewald =-0.1769709E+02-0.166E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010129 1 .order -0.010094 -0.012176 -0.008013 (g-gl).g = 0.606E-01 g.g = 0.595E-01 gl.gl = 0.425E-01 g(Force) = 0.595E-01 g(Stress)= 0.000E+00 ortho = 0.144E-03 gamma = 1.42594 trial = 0.20397 opt step = 0.59657 (harmonic = 0.59657) maximal distance =0.01569772 next E = -504.380024 (d E = -0.01781) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9371374E-02 (-0.9640115E+00) number of electron 319.9999994 magnetization augmentation part 24.2580885 magnetization free energy = -0.499210122865E+03 energy without entropy= -0.499189334698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1886245E-01 (-0.1904670E-01) number of electron 319.9999994 magnetization augmentation part 24.2893001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7902 0.7902 free energy = -0.499228985312E+03 energy without entropy= -0.499214513595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5545431E-02 (-0.1106614E-02) number of electron 319.9999994 magnetization augmentation part 24.2344942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 1.1274 0.3257 free energy = -0.499234530743E+03 energy without entropy= -0.499213364588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8228149E-02 (-0.9985063E-03) number of electron 319.9999994 magnetization augmentation part 24.2547246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 1.8395 1.0005 0.3579 free energy = -0.499226302594E+03 energy without entropy= -0.499205113821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3258122E-02 (-0.1016874E-02) number of electron 319.9999994 magnetization augmentation part 24.2911629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 2.0709 0.9844 0.3792 0.3792 free energy = -0.499229560716E+03 energy without entropy= -0.499216837131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3117025E-02 (-0.1039003E-02) number of electron 319.9999994 magnetization augmentation part 24.2701629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 2.1895 0.8506 0.7036 0.4191 0.2313 free energy = -0.499226443691E+03 energy without entropy= -0.499208086622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1336032E-03 (-0.4627627E-03) number of electron 319.9999994 magnetization augmentation part 24.2541733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 2.1909 1.1015 1.1015 0.4271 0.4271 0.1943 free energy = -0.499226310087E+03 energy without entropy= -0.499205251340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3377285E-03 (-0.9376566E-04) number of electron 319.9999994 magnetization augmentation part 24.2620447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.3236 1.2212 1.2212 0.6057 0.4318 0.4318 0.1891 free energy = -0.499225972359E+03 energy without entropy= -0.499205778779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7247661E-05 (-0.5917639E-05) number of electron 319.9999994 magnetization augmentation part 24.2620447 magnetization free energy = -0.499225965111E+03 energy without entropy= -0.499205879145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5425 2 -41.5425 3 -44.6455 4 -44.6455 5 -99.8565 6 -96.0603 7 -99.8565 8 -96.0602 9 -79.5971 10 -75.7697 11 -79.5971 12 -75.7693 13 -79.8569 14 -75.3863 15 -79.8570 16 -75.3868 17 -79.1999 18 -76.1804 19 -79.1999 20 -76.1802 21 -79.5540 22 -76.0097 23 -79.5540 24 -76.0101 25 -78.3359 26 -77.0846 27 -78.3358 28 -77.0846 29 -78.6993 30 -76.5554 31 -78.6993 32 -76.5555 33 -77.3912 34 -77.4235 35 -77.3914 36 -77.4233 37 -80.6471 38 -80.6975 39 -80.6471 40 -80.6975 41 -80.5246 42 -80.8776 43 -80.5246 44 -80.8776 45 -81.6849 46 -79.8234 47 -81.6849 48 -79.8234 49 -42.2754 50 -39.7040 51 -42.2753 52 -39.7042 53 -42.0824 54 -40.1540 55 -42.0824 56 -40.1539 57 -42.4350 58 -39.7162 59 -42.4350 60 -39.7164 61 -42.4504 62 -39.9131 63 -42.4504 64 -39.9131 65 -41.0761 66 -39.6493 67 -41.0763 68 -39.6489 69 -40.2559 70 -41.1581 71 -40.2562 72 -41.1579 73 -43.3748 74 -44.4261 75 -43.3748 76 -44.4261 77 -44.0064 78 -43.7469 79 -44.0064 80 -43.7469 81 -43.5561 82 -44.9131 83 -43.5561 84 -44.9131 85 -43.6496 86 -43.9659 87 -43.6497 88 -43.9659 89 -45.5160 90 -43.2114 91 -45.5160 92 -43.2114 93 -45.3894 94 -42.9795 95 -45.3894 96 -42.9795 E-fermi : -1.8784 XC(G=0): -4.3404 alpha+bet : -3.1374 Fermi energy: -1.8783920625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2888 2.00000 2 -28.2733 2.00000 3 -26.3520 2.00000 4 -26.3437 2.00000 5 -25.6584 2.00000 6 -25.6181 2.00000 7 -25.4355 2.00000 8 -25.3837 2.00000 9 -25.2341 2.00000 10 -25.1122 2.00000 11 -25.0282 2.00000 12 -25.0100 2.00000 13 -24.4814 2.00000 14 -24.4812 2.00000 15 -24.4588 2.00000 16 -24.4396 2.00000 17 -24.1356 2.00000 18 -24.1202 2.00000 19 -24.0991 2.00000 20 -24.0823 2.00000 21 -23.9571 2.00000 22 -23.8854 2.00000 23 -23.4277 2.00000 24 -23.4105 2.00000 25 -23.1022 2.00000 26 -23.0855 2.00000 27 -22.1435 2.00000 28 -22.1279 2.00000 29 -21.8238 2.00000 30 -21.8184 2.00000 31 -21.6198 2.00000 32 -21.5332 2.00000 33 -21.2579 2.00000 34 -21.1700 2.00000 35 -20.3558 2.00000 36 -20.3409 2.00000 37 -20.3203 2.00000 38 -20.3023 2.00000 39 -20.1380 2.00000 40 -20.0603 2.00000 41 -14.5893 2.00000 42 -14.2238 2.00000 43 -14.1616 2.00000 44 -14.1434 2.00000 45 -13.6397 2.00000 46 -13.4474 2.00000 47 -13.3430 2.00000 48 -13.2641 2.00000 49 -13.2024 2.00000 50 -12.8762 2.00000 51 -12.8463 2.00000 52 -12.6326 2.00000 53 -12.6023 2.00000 54 -12.4789 2.00000 55 -11.8187 2.00000 56 -11.6655 2.00000 57 -11.5721 2.00000 58 -11.4499 2.00000 59 -11.3928 2.00000 60 -11.3576 2.00000 61 -11.2763 2.00000 62 -11.2684 2.00000 63 -11.1392 2.00000 64 -11.0145 2.00000 65 -10.8473 2.00000 66 -10.8051 2.00000 67 -10.6010 2.00000 68 -10.5649 2.00000 69 -10.4869 2.00000 70 -10.3610 2.00000 71 -10.1718 2.00000 72 -10.1150 2.00000 73 -10.0285 2.00000 74 -9.9782 2.00000 75 -9.9742 2.00000 76 -9.9564 2.00000 77 -9.9238 2.00000 78 -9.7758 2.00000 79 -9.6305 2.00000 80 -9.6009 2.00000 81 -9.5968 2.00000 82 -9.4994 2.00000 83 -9.4609 2.00000 84 -9.4152 2.00000 85 -9.1410 2.00000 86 -8.6869 2.00000 87 -8.6521 2.00000 88 -8.4983 2.00000 89 -8.4895 2.00000 90 -8.3846 2.00000 91 -8.3599 2.00000 92 -8.2972 2.00000 93 -8.2338 2.00000 94 -8.1875 2.00000 95 -8.1673 2.00000 96 -8.1550 2.00000 97 -8.0769 2.00000 98 -8.0204 2.00000 99 -7.9527 2.00000 100 -7.8261 2.00000 101 -7.8091 2.00000 102 -7.7739 2.00000 103 -7.7329 2.00000 104 -7.7184 2.00000 105 -7.7066 2.00000 106 -7.6633 2.00000 107 -7.6222 2.00000 108 -7.5971 2.00000 109 -7.5802 2.00000 110 -7.5491 2.00000 111 -7.5186 2.00000 112 -7.4842 2.00000 113 -7.4013 2.00000 114 -7.2280 2.00000 115 -7.0828 2.00000 116 -6.9212 2.00000 117 -6.8368 2.00000 118 -6.8114 2.00000 119 -6.7218 2.00000 120 -6.6993 2.00000 121 -6.6434 2.00000 122 -6.6372 2.00000 123 -6.5561 2.00000 124 -6.4238 2.00000 125 -6.3010 2.00000 126 -6.1064 2.00000 127 -6.0236 2.00000 128 -6.0017 2.00000 129 -5.9217 2.00000 130 -5.9073 2.00000 131 -5.8370 2.00000 132 -5.7637 2.00000 133 -5.5231 2.00000 134 -5.4941 2.00000 135 -5.2169 2.00000 136 -5.2003 2.00000 137 -4.9635 2.00000 138 -4.9142 2.00000 139 -4.8279 2.00000 140 -4.6913 2.00000 141 -4.5836 2.00000 142 -4.4254 2.00000 143 -4.4182 2.00000 144 -4.3476 2.00000 145 -4.2333 2.00000 146 -4.1910 2.00000 147 -3.9688 2.00000 148 -3.9292 2.00000 149 -3.8132 2.00000 150 -3.8120 2.00000 151 -3.7167 2.00000 152 -3.7149 2.00000 153 -3.4741 2.00000 154 -3.4140 2.00000 155 -2.5243 2.00000 156 -2.4350 2.00000 157 -2.2322 2.00000 158 -2.1568 2.00000 159 -1.9458 1.94346 160 -1.9169 1.72453 161 -1.8965 1.39236 162 -0.7942 0.00000 163 -0.0626 0.00000 164 0.0086 0.00000 165 0.7046 0.00000 166 0.9684 0.00000 167 1.2779 0.00000 168 1.5748 0.00000 169 1.6487 0.00000 170 1.6634 0.00000 171 1.9993 0.00000 172 2.0388 0.00000 173 2.2966 0.00000 174 2.4377 0.00000 175 2.4677 0.00000 176 2.6965 0.00000 177 2.6969 0.00000 178 2.8421 0.00000 179 2.9400 0.00000 180 3.0517 0.00000 181 3.0645 0.00000 182 3.1097 0.00000 183 3.1222 0.00000 184 3.2866 0.00000 185 3.3915 0.00000 186 3.3998 0.00000 187 3.6126 0.00000 188 3.6206 0.00000 189 3.6879 0.00000 190 3.7575 0.00000 191 3.8036 0.00000 192 3.9031 0.00000 193 4.0528 0.00000 194 4.0603 0.00000 195 4.2035 0.00000 196 4.2265 0.00000 197 4.2448 0.00000 198 4.3480 0.00000 199 4.4347 0.00000 200 4.5167 0.00000 201 4.5565 0.00000 202 4.7866 0.00000 203 4.8355 0.00000 204 4.8544 0.00000 205 4.8860 0.00000 206 4.9319 0.00000 207 5.1289 0.00000 208 5.1764 0.00000 209 5.2603 0.00000 210 5.3372 0.00000 211 5.3577 0.00000 212 5.3751 0.00000 213 5.3977 0.00000 214 5.4951 0.00000 215 5.5621 0.00000 216 5.5644 0.00000 217 5.6692 0.00000 218 5.6713 0.00000 219 5.7313 0.00000 220 5.7802 0.00000 221 5.7832 0.00000 222 5.8159 0.00000 223 5.8721 0.00000 224 5.8854 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2828 2.00000 2 -28.2750 2.00000 3 -26.3498 2.00000 4 -26.3456 2.00000 5 -25.6491 2.00000 6 -25.6292 2.00000 7 -25.4204 2.00000 8 -25.3958 2.00000 9 -25.2087 2.00000 10 -25.1429 2.00000 11 -25.0357 2.00000 12 -25.0246 2.00000 13 -24.5279 2.00000 14 -24.5211 2.00000 15 -24.4533 2.00000 16 -24.4437 2.00000 17 -24.1855 2.00000 18 -24.1803 2.00000 19 -24.0175 2.00000 20 -24.0005 2.00000 21 -23.9037 2.00000 22 -23.8607 2.00000 23 -23.4270 2.00000 24 -23.4183 2.00000 25 -23.0964 2.00000 26 -23.0878 2.00000 27 -22.1369 2.00000 28 -22.1284 2.00000 29 -21.8516 2.00000 30 -21.8464 2.00000 31 -21.5758 2.00000 32 -21.5310 2.00000 33 -21.2313 2.00000 34 -21.1910 2.00000 35 -20.3574 2.00000 36 -20.3347 2.00000 37 -20.3257 2.00000 38 -20.3122 2.00000 39 -20.1151 2.00000 40 -20.0757 2.00000 41 -14.5804 2.00000 42 -14.4230 2.00000 43 -14.1581 2.00000 44 -14.1488 2.00000 45 -13.6315 2.00000 46 -13.5235 2.00000 47 -13.3336 2.00000 48 -13.2771 2.00000 49 -13.0705 2.00000 50 -12.9805 2.00000 51 -12.8813 2.00000 52 -12.8182 2.00000 53 -12.4738 2.00000 54 -12.4101 2.00000 55 -11.7708 2.00000 56 -11.7502 2.00000 57 -11.4572 2.00000 58 -11.4370 2.00000 59 -11.3437 2.00000 60 -11.3125 2.00000 61 -11.1852 2.00000 62 -11.1385 2.00000 63 -11.0212 2.00000 64 -10.9889 2.00000 65 -10.8296 2.00000 66 -10.7234 2.00000 67 -10.7136 2.00000 68 -10.6106 2.00000 69 -10.5040 2.00000 70 -10.4363 2.00000 71 -10.1798 2.00000 72 -10.0814 2.00000 73 -9.9742 2.00000 74 -9.9642 2.00000 75 -9.9538 2.00000 76 -9.9184 2.00000 77 -9.8405 2.00000 78 -9.8128 2.00000 79 -9.7202 2.00000 80 -9.6546 2.00000 81 -9.5800 2.00000 82 -9.5003 2.00000 83 -9.4348 2.00000 84 -9.3677 2.00000 85 -9.1221 2.00000 86 -8.8492 2.00000 87 -8.6116 2.00000 88 -8.5002 2.00000 89 -8.4872 2.00000 90 -8.3886 2.00000 91 -8.3802 2.00000 92 -8.3327 2.00000 93 -8.2228 2.00000 94 -8.1858 2.00000 95 -8.1023 2.00000 96 -8.0931 2.00000 97 -8.0366 2.00000 98 -7.9963 2.00000 99 -7.9678 2.00000 100 -7.9499 2.00000 101 -7.8794 2.00000 102 -7.8731 2.00000 103 -7.7877 2.00000 104 -7.7654 2.00000 105 -7.7107 2.00000 106 -7.6388 2.00000 107 -7.5967 2.00000 108 -7.5724 2.00000 109 -7.5677 2.00000 110 -7.5079 2.00000 111 -7.4757 2.00000 112 -7.4718 2.00000 113 -7.4405 2.00000 114 -7.3434 2.00000 115 -7.0058 2.00000 116 -6.9601 2.00000 117 -6.8214 2.00000 118 -6.8096 2.00000 119 -6.7123 2.00000 120 -6.6815 2.00000 121 -6.6742 2.00000 122 -6.6407 2.00000 123 -6.4162 2.00000 124 -6.3977 2.00000 125 -6.2501 2.00000 126 -6.1573 2.00000 127 -6.1026 2.00000 128 -6.0642 2.00000 129 -5.9163 2.00000 130 -5.9162 2.00000 131 -5.8721 2.00000 132 -5.8614 2.00000 133 -5.5589 2.00000 134 -5.5258 2.00000 135 -5.2029 2.00000 136 -5.1849 2.00000 137 -4.9778 2.00000 138 -4.9484 2.00000 139 -4.8267 2.00000 140 -4.7746 2.00000 141 -4.5277 2.00000 142 -4.4611 2.00000 143 -4.3624 2.00000 144 -4.3221 2.00000 145 -4.2470 2.00000 146 -4.2453 2.00000 147 -3.9563 2.00000 148 -3.9478 2.00000 149 -3.8052 2.00000 150 -3.7942 2.00000 151 -3.7296 2.00000 152 -3.7253 2.00000 153 -3.4492 2.00000 154 -3.4174 2.00000 155 -2.4945 2.00000 156 -2.4512 2.00000 157 -2.2094 2.00000 158 -2.1729 2.00000 159 -1.9444 1.93828 160 -1.9299 1.85449 161 -1.5401 0.00000 162 -0.7743 0.00000 163 -0.1769 0.00000 164 0.2221 0.00000 165 0.4287 0.00000 166 0.6680 0.00000 167 1.1543 0.00000 168 1.3476 0.00000 169 1.4876 0.00000 170 1.9551 0.00000 171 2.0080 0.00000 172 2.2641 0.00000 173 2.3576 0.00000 174 2.5323 0.00000 175 2.6156 0.00000 176 2.6377 0.00000 177 2.7663 0.00000 178 2.8360 0.00000 179 3.0743 0.00000 180 3.0788 0.00000 181 3.1169 0.00000 182 3.2455 0.00000 183 3.2484 0.00000 184 3.3181 0.00000 185 3.3865 0.00000 186 3.4704 0.00000 187 3.5019 0.00000 188 3.6702 0.00000 189 3.7453 0.00000 190 3.7736 0.00000 191 3.8130 0.00000 192 3.8326 0.00000 193 4.0547 0.00000 194 4.0659 0.00000 195 4.1533 0.00000 196 4.3353 0.00000 197 4.3863 0.00000 198 4.4472 0.00000 199 4.4929 0.00000 200 4.5807 0.00000 201 4.5995 0.00000 202 4.6300 0.00000 203 4.7424 0.00000 204 4.7494 0.00000 205 4.8031 0.00000 206 4.9689 0.00000 207 5.0135 0.00000 208 5.1050 0.00000 209 5.1320 0.00000 210 5.2398 0.00000 211 5.3381 0.00000 212 5.4010 0.00000 213 5.4318 0.00000 214 5.4546 0.00000 215 5.4587 0.00000 216 5.5397 0.00000 217 5.6694 0.00000 218 5.6757 0.00000 219 5.7070 0.00000 220 5.7173 0.00000 221 5.8509 0.00000 222 5.8568 0.00000 223 5.9547 0.00000 224 5.9955 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2811 2.00000 2 -28.2811 2.00000 3 -26.3478 2.00000 4 -26.3478 2.00000 5 -25.6382 2.00000 6 -25.6382 2.00000 7 -25.4231 2.00000 8 -25.4231 2.00000 9 -25.1417 2.00000 10 -25.1417 2.00000 11 -25.0389 2.00000 12 -25.0389 2.00000 13 -24.4812 2.00000 14 -24.4812 2.00000 15 -24.4493 2.00000 16 -24.4492 2.00000 17 -24.1329 2.00000 18 -24.1329 2.00000 19 -24.0875 2.00000 20 -24.0875 2.00000 21 -23.9171 2.00000 22 -23.9171 2.00000 23 -23.4195 2.00000 24 -23.4195 2.00000 25 -23.0943 2.00000 26 -23.0943 2.00000 27 -22.1365 2.00000 28 -22.1363 2.00000 29 -21.8215 2.00000 30 -21.8213 2.00000 31 -21.5750 2.00000 32 -21.5750 2.00000 33 -21.2176 2.00000 34 -21.2175 2.00000 35 -20.3334 2.00000 36 -20.3332 2.00000 37 -20.3223 2.00000 38 -20.3221 2.00000 39 -20.1003 2.00000 40 -20.1002 2.00000 41 -14.4494 2.00000 42 -14.4494 2.00000 43 -14.1534 2.00000 44 -14.1534 2.00000 45 -13.4422 2.00000 46 -13.4422 2.00000 47 -13.3118 2.00000 48 -13.3118 2.00000 49 -13.0827 2.00000 50 -13.0827 2.00000 51 -12.7888 2.00000 52 -12.7888 2.00000 53 -12.5384 2.00000 54 -12.5384 2.00000 55 -11.6675 2.00000 56 -11.6675 2.00000 57 -11.5294 2.00000 58 -11.5294 2.00000 59 -11.4160 2.00000 60 -11.4160 2.00000 61 -11.2452 2.00000 62 -11.2452 2.00000 63 -11.0360 2.00000 64 -11.0360 2.00000 65 -10.7762 2.00000 66 -10.7762 2.00000 67 -10.6451 2.00000 68 -10.6451 2.00000 69 -10.5495 2.00000 70 -10.5495 2.00000 71 -10.1185 2.00000 72 -10.1185 2.00000 73 -10.0045 2.00000 74 -10.0044 2.00000 75 -9.9428 2.00000 76 -9.9428 2.00000 77 -9.6998 2.00000 78 -9.6998 2.00000 79 -9.6392 2.00000 80 -9.6391 2.00000 81 -9.6104 2.00000 82 -9.6104 2.00000 83 -9.4598 2.00000 84 -9.4596 2.00000 85 -8.9782 2.00000 86 -8.9782 2.00000 87 -8.5418 2.00000 88 -8.5418 2.00000 89 -8.4070 2.00000 90 -8.4070 2.00000 91 -8.3057 2.00000 92 -8.3057 2.00000 93 -8.2612 2.00000 94 -8.2611 2.00000 95 -8.1148 2.00000 96 -8.1148 2.00000 97 -8.0370 2.00000 98 -8.0369 2.00000 99 -7.9112 2.00000 100 -7.9112 2.00000 101 -7.8062 2.00000 102 -7.8062 2.00000 103 -7.6877 2.00000 104 -7.6877 2.00000 105 -7.6300 2.00000 106 -7.6300 2.00000 107 -7.6027 2.00000 108 -7.6027 2.00000 109 -7.5813 2.00000 110 -7.5813 2.00000 111 -7.5276 2.00000 112 -7.5276 2.00000 113 -7.3476 2.00000 114 -7.3476 2.00000 115 -7.0573 2.00000 116 -7.0572 2.00000 117 -6.8346 2.00000 118 -6.8346 2.00000 119 -6.7100 2.00000 120 -6.7100 2.00000 121 -6.6523 2.00000 122 -6.6522 2.00000 123 -6.4451 2.00000 124 -6.4450 2.00000 125 -6.1512 2.00000 126 -6.1511 2.00000 127 -6.0505 2.00000 128 -6.0505 2.00000 129 -5.9160 2.00000 130 -5.9160 2.00000 131 -5.8004 2.00000 132 -5.8004 2.00000 133 -5.4998 2.00000 134 -5.4997 2.00000 135 -5.2211 2.00000 136 -5.2211 2.00000 137 -4.9359 2.00000 138 -4.9358 2.00000 139 -4.7358 2.00000 140 -4.7357 2.00000 141 -4.4978 2.00000 142 -4.4978 2.00000 143 -4.3867 2.00000 144 -4.3866 2.00000 145 -4.2435 2.00000 146 -4.2435 2.00000 147 -3.9478 2.00000 148 -3.9477 2.00000 149 -3.7908 2.00000 150 -3.7906 2.00000 151 -3.7401 2.00000 152 -3.7400 2.00000 153 -3.4405 2.00000 154 -3.4405 2.00000 155 -2.4757 2.00000 156 -2.4756 2.00000 157 -2.1935 2.00000 158 -2.1934 2.00000 159 -1.9344 1.88677 160 -1.9342 1.88535 161 -1.5055 0.00000 162 -1.5055 0.00000 163 0.3275 0.00000 164 0.3275 0.00000 165 0.8929 0.00000 166 0.8929 0.00000 167 1.2363 0.00000 168 1.2363 0.00000 169 1.5138 0.00000 170 1.5138 0.00000 171 1.8768 0.00000 172 1.8768 0.00000 173 2.3891 0.00000 174 2.3891 0.00000 175 2.6347 0.00000 176 2.6347 0.00000 177 2.8107 0.00000 178 2.8107 0.00000 179 3.0314 0.00000 180 3.0314 0.00000 181 3.1230 0.00000 182 3.1230 0.00000 183 3.2218 0.00000 184 3.2218 0.00000 185 3.4725 0.00000 186 3.4725 0.00000 187 3.5858 0.00000 188 3.5858 0.00000 189 3.7403 0.00000 190 3.7404 0.00000 191 3.8876 0.00000 192 3.8876 0.00000 193 4.1628 0.00000 194 4.1629 0.00000 195 4.2977 0.00000 196 4.2977 0.00000 197 4.3501 0.00000 198 4.3502 0.00000 199 4.4580 0.00000 200 4.4580 0.00000 201 4.6652 0.00000 202 4.6655 0.00000 203 4.7977 0.00000 204 4.7978 0.00000 205 4.8642 0.00000 206 4.8642 0.00000 207 5.0136 0.00000 208 5.0137 0.00000 209 5.1064 0.00000 210 5.1065 0.00000 211 5.2405 0.00000 212 5.2406 0.00000 213 5.4117 0.00000 214 5.4118 0.00000 215 5.5387 0.00000 216 5.5387 0.00000 217 5.6152 0.00000 218 5.6153 0.00000 219 5.6969 0.00000 220 5.6970 0.00000 221 5.7851 0.00000 222 5.7851 0.00000 223 5.8926 0.00000 224 5.8927 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2798 2.00000 2 -28.2781 2.00000 3 -26.3485 2.00000 4 -26.3468 2.00000 5 -25.6506 2.00000 6 -25.6215 2.00000 7 -25.4307 2.00000 8 -25.4208 2.00000 9 -25.1438 2.00000 10 -25.1314 2.00000 11 -25.0737 2.00000 12 -25.0309 2.00000 13 -24.5301 2.00000 14 -24.5253 2.00000 15 -24.4488 2.00000 16 -24.4483 2.00000 17 -24.1858 2.00000 18 -24.1797 2.00000 19 -24.0298 2.00000 20 -23.9723 2.00000 21 -23.9223 2.00000 22 -23.8551 2.00000 23 -23.4241 2.00000 24 -23.4210 2.00000 25 -23.0995 2.00000 26 -23.0850 2.00000 27 -22.1347 2.00000 28 -22.1312 2.00000 29 -21.8579 2.00000 30 -21.8441 2.00000 31 -21.5663 2.00000 32 -21.5293 2.00000 33 -21.2454 2.00000 34 -21.1837 2.00000 35 -20.3563 2.00000 36 -20.3454 2.00000 37 -20.3189 2.00000 38 -20.3104 2.00000 39 -20.1134 2.00000 40 -20.0764 2.00000 41 -14.5476 2.00000 42 -14.4784 2.00000 43 -14.1594 2.00000 44 -14.1494 2.00000 45 -13.6046 2.00000 46 -13.3925 2.00000 47 -13.3403 2.00000 48 -13.3087 2.00000 49 -13.1354 2.00000 50 -13.0439 2.00000 51 -12.8622 2.00000 52 -12.8261 2.00000 53 -12.4909 2.00000 54 -12.4334 2.00000 55 -11.7030 2.00000 56 -11.5920 2.00000 57 -11.5235 2.00000 58 -11.5023 2.00000 59 -11.4263 2.00000 60 -11.2612 2.00000 61 -11.1941 2.00000 62 -11.1675 2.00000 63 -10.9836 2.00000 64 -10.9585 2.00000 65 -10.8295 2.00000 66 -10.7257 2.00000 67 -10.7211 2.00000 68 -10.5973 2.00000 69 -10.5689 2.00000 70 -10.4595 2.00000 71 -10.0937 2.00000 72 -10.0756 2.00000 73 -10.0020 2.00000 74 -9.9609 2.00000 75 -9.9398 2.00000 76 -9.9230 2.00000 77 -9.8620 2.00000 78 -9.7712 2.00000 79 -9.7141 2.00000 80 -9.6213 2.00000 81 -9.5747 2.00000 82 -9.5497 2.00000 83 -9.4306 2.00000 84 -9.3816 2.00000 85 -9.0475 2.00000 86 -9.0391 2.00000 87 -8.6033 2.00000 88 -8.5311 2.00000 89 -8.4275 2.00000 90 -8.4116 2.00000 91 -8.4056 2.00000 92 -8.3417 2.00000 93 -8.2171 2.00000 94 -8.1661 2.00000 95 -8.1329 2.00000 96 -8.0758 2.00000 97 -8.0260 2.00000 98 -8.0193 2.00000 99 -7.9796 2.00000 100 -7.9175 2.00000 101 -7.8353 2.00000 102 -7.7836 2.00000 103 -7.7270 2.00000 104 -7.7232 2.00000 105 -7.6634 2.00000 106 -7.6543 2.00000 107 -7.6030 2.00000 108 -7.5989 2.00000 109 -7.5587 2.00000 110 -7.5443 2.00000 111 -7.4773 2.00000 112 -7.4732 2.00000 113 -7.3911 2.00000 114 -7.3850 2.00000 115 -7.1172 2.00000 116 -7.0282 2.00000 117 -6.8839 2.00000 118 -6.7848 2.00000 119 -6.7118 2.00000 120 -6.6974 2.00000 121 -6.6598 2.00000 122 -6.5737 2.00000 123 -6.4492 2.00000 124 -6.3064 2.00000 125 -6.2248 2.00000 126 -6.1761 2.00000 127 -6.1446 2.00000 128 -6.0928 2.00000 129 -5.9175 2.00000 130 -5.9137 2.00000 131 -5.8725 2.00000 132 -5.8582 2.00000 133 -5.5916 2.00000 134 -5.4748 2.00000 135 -5.1998 2.00000 136 -5.1781 2.00000 137 -4.9845 2.00000 138 -4.9358 2.00000 139 -4.8254 2.00000 140 -4.7700 2.00000 141 -4.5041 2.00000 142 -4.4860 2.00000 143 -4.3854 2.00000 144 -4.3263 2.00000 145 -4.2460 2.00000 146 -4.2296 2.00000 147 -3.9589 2.00000 148 -3.9389 2.00000 149 -3.8251 2.00000 150 -3.7820 2.00000 151 -3.7561 2.00000 152 -3.7127 2.00000 153 -3.4322 2.00000 154 -3.4263 2.00000 155 -2.5079 2.00000 156 -2.4475 2.00000 157 -2.2071 2.00000 158 -2.1668 2.00000 159 -1.9396 1.91680 160 -1.9325 1.87420 161 -1.2044 0.00000 162 -1.2013 0.00000 163 -0.2193 0.00000 164 -0.0294 0.00000 165 0.7247 0.00000 166 0.8579 0.00000 167 1.2022 0.00000 168 1.6173 0.00000 169 1.6941 0.00000 170 1.7484 0.00000 171 1.9130 0.00000 172 1.9574 0.00000 173 2.4605 0.00000 174 2.5329 0.00000 175 2.5849 0.00000 176 2.6996 0.00000 177 2.7385 0.00000 178 2.8206 0.00000 179 2.9477 0.00000 180 2.9994 0.00000 181 3.2058 0.00000 182 3.2436 0.00000 183 3.2907 0.00000 184 3.3004 0.00000 185 3.3692 0.00000 186 3.3734 0.00000 187 3.5161 0.00000 188 3.5698 0.00000 189 3.6547 0.00000 190 3.7345 0.00000 191 3.8644 0.00000 192 3.8830 0.00000 193 3.9741 0.00000 194 4.0682 0.00000 195 4.2180 0.00000 196 4.2568 0.00000 197 4.3443 0.00000 198 4.3848 0.00000 199 4.4561 0.00000 200 4.5275 0.00000 201 4.6876 0.00000 202 4.7143 0.00000 203 4.8369 0.00000 204 4.8585 0.00000 205 4.9188 0.00000 206 4.9646 0.00000 207 5.0699 0.00000 208 5.0978 0.00000 209 5.1749 0.00000 210 5.1988 0.00000 211 5.3070 0.00000 212 5.3539 0.00000 213 5.4460 0.00000 214 5.4882 0.00000 215 5.5236 0.00000 216 5.5826 0.00000 217 5.5920 0.00000 218 5.6268 0.00000 219 5.6892 0.00000 220 5.7517 0.00000 221 5.7569 0.00000 222 5.8510 0.00000 223 5.8614 0.00000 224 5.9605 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.001 0.011 -0.008 0.001 0.023 -0.017 0.000 0.001 6.915 0.001 -0.000 10.348 0.001 -0.000 0.002 0.011 0.001 6.916 0.001 0.001 10.350 0.001 -0.002 -0.008 -0.000 0.001 6.915 -0.000 0.001 10.348 0.000 0.001 10.348 0.001 -0.000 14.566 0.001 -0.001 0.006 0.023 0.001 10.350 0.001 0.001 14.568 0.003 -0.004 -0.017 -0.000 0.001 10.348 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.000 -0.041 0.028 -0.000 0.005 -0.004 0.007 0.006 -0.007 -0.017 0.015 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.000 -0.000 0.096 0.002 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.001 0.000 -0.009 -0.041 0.001 0.002 0.098 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.010 0.028 -0.002 0.003 -0.009 0.112 -0.000 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.006 -0.000 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.007 0.013 0.003 0.004 0.011 -0.007 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.017 0.001 0.000 0.021 -0.018 -0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.006 0.015 -0.001 -0.009 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289528 Edisp (eV): -5.15402 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78202.11233 78123.40896-84752.69535 -189.90215 622.23999 67.64659 Hartree 82945.50350 83107.76603-77206.90650 -63.06127 296.94559 61.36513 E(xc) -1468.90730 -1470.44144 -1471.91920 -0.68775 1.71101 0.03092 Local ************************157632.32881 219.78651 -839.59359 -132.67305 n-local -843.58036 -838.38094 -852.92742 -1.76552 2.54299 0.81232 augment 205.02063 212.99594 217.45759 2.13963 -5.26674 0.35651 Kinetic 6037.88833 6140.20374 6221.81914 32.73466 -78.31295 3.76231 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71280 -6.84993 -5.83227 0.03021 0.13242 -0.04358 ------------------------------------------------------------------------------------- Total 1.41741 -4.41668 -5.93655 -0.72569 0.39872 1.25715 in kB 1.22351 -3.81249 -5.12444 -0.62642 0.34418 1.08517 external pressure = -2.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.471E+01 -.275E+01 0.149E+03 -.379E+01 0.271E+01 -.150E+03 -.981E+00 -.312E-01 0.139E+01 -.316E-03 -.226E-03 -.123E-01 0.471E+01 -.275E+01 0.149E+03 -.379E+01 0.271E+01 -.150E+03 -.981E+00 -.312E-01 0.139E+01 -.137E-03 -.116E-02 -.125E-01 0.422E+01 -.374E+01 -.277E+03 -.429E+01 0.315E+01 0.275E+03 0.503E-01 0.583E+00 0.129E+01 0.616E-03 -.934E-04 -.937E-02 0.422E+01 -.374E+01 -.277E+03 -.429E+01 0.315E+01 0.275E+03 0.503E-01 0.583E+00 0.129E+01 0.617E-03 -.109E-03 -.937E-02 -.796E+00 -.107E+02 -.285E+03 0.364E+00 0.128E+02 0.280E+03 0.336E+00 -.223E+01 0.506E+01 -.262E-02 -.374E-03 -.424E-01 0.387E+01 0.938E+01 0.988E+03 -.523E+01 -.113E+02 -.995E+03 0.131E+01 0.179E+01 0.603E+01 0.130E-02 0.666E-02 -.286E-01 -.796E+00 -.107E+02 -.285E+03 0.364E+00 0.128E+02 0.280E+03 0.336E+00 -.223E+01 0.506E+01 -.263E-02 -.476E-03 -.426E-01 0.387E+01 0.938E+01 0.988E+03 -.523E+01 -.113E+02 -.995E+03 0.131E+01 0.179E+01 0.603E+01 0.669E-03 0.489E-02 -.181E-01 -.183E+03 0.110E+03 -.192E+03 0.218E+03 -.132E+03 0.183E+03 -.350E+02 0.219E+02 0.945E+01 0.433E-03 0.170E-02 -.448E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.309E+02 -.306E+02 0.138E+02 0.151E-02 -.201E-02 -.116E-02 -.183E+03 0.110E+03 -.192E+03 0.218E+03 -.132E+03 0.183E+03 -.350E+02 0.219E+02 0.945E+01 0.425E-03 0.170E-02 -.446E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.309E+02 -.306E+02 0.138E+02 0.721E-02 -.939E-02 -.309E-02 -.230E+02 -.824E+02 -.840E+03 0.255E+02 0.929E+02 0.874E+03 -.251E+01 -.105E+02 -.336E+02 0.434E-02 0.324E-02 -.349E-01 0.171E+01 0.215E+03 0.127E+04 -.240E+01 -.253E+03 -.131E+04 0.697E+00 0.377E+02 0.377E+02 0.147E-02 0.948E-02 0.175E-01 -.230E+02 -.824E+02 -.840E+03 0.255E+02 0.929E+02 0.874E+03 -.251E+01 -.105E+02 -.336E+02 0.432E-02 0.317E-02 -.349E-01 0.171E+01 0.215E+03 0.127E+04 -.240E+01 -.253E+03 -.131E+04 0.697E+00 0.377E+02 0.377E+02 0.168E-02 0.489E-03 0.149E-01 -.387E+01 -.200E+03 0.593E+02 0.455E+01 0.240E+03 -.909E+02 -.699E+00 -.392E+02 0.316E+02 -.358E-02 -.757E-03 -.455E-01 0.524E+02 0.113E+03 0.502E+03 -.580E+02 -.127E+03 -.472E+03 0.560E+01 0.137E+02 -.300E+02 0.177E-02 0.898E-02 -.428E-01 -.387E+01 -.200E+03 0.593E+02 0.455E+01 0.240E+03 -.909E+02 -.699E+00 -.392E+02 0.316E+02 -.360E-02 -.109E-02 -.456E-01 0.524E+02 0.113E+03 0.502E+03 -.580E+02 -.127E+03 -.472E+03 0.560E+01 0.137E+02 -.300E+02 0.464E-03 0.426E-02 -.343E-01 0.177E+03 0.135E+03 -.220E+03 -.209E+03 -.161E+03 0.213E+03 0.323E+02 0.263E+02 0.765E+01 -.215E-02 0.171E-02 -.365E-01 -.250E+03 -.909E+02 0.102E+04 0.287E+03 0.109E+03 -.103E+04 -.362E+02 -.182E+02 0.595E+01 -.977E-02 -.533E-02 -.809E-02 0.177E+03 0.135E+03 -.220E+03 -.209E+03 -.161E+03 0.213E+03 0.323E+02 0.263E+02 0.765E+01 -.216E-02 0.174E-02 -.367E-01 -.250E+03 -.909E+02 0.102E+04 0.287E+03 0.109E+03 -.103E+04 -.362E+02 -.182E+02 0.595E+01 -.325E-02 -.190E-02 -.434E-02 -.244E+02 -.223E+02 0.239E+03 0.170E+02 0.243E+02 -.278E+03 0.739E+01 -.210E+01 0.394E+02 -.350E-02 -.284E-02 -.444E-01 0.252E+02 0.343E+02 0.570E+03 -.175E+02 -.436E+02 -.543E+03 -.784E+01 0.929E+01 -.270E+02 0.517E-02 0.263E-02 -.356E-01 -.244E+02 -.223E+02 0.239E+03 0.170E+02 0.243E+02 -.278E+03 0.739E+01 -.210E+01 0.394E+02 -.360E-02 -.372E-02 -.442E-01 0.252E+02 0.343E+02 0.570E+03 -.175E+02 -.436E+02 -.543E+03 -.784E+01 0.929E+01 -.270E+02 0.739E-02 -.138E-02 -.364E-01 -.289E+02 0.387E+02 0.676E+02 0.668E+02 -.573E+02 -.599E+02 -.380E+02 0.187E+02 -.763E+01 -.171E-02 -.137E-02 -.485E-01 0.560E+02 -.546E+02 0.791E+03 -.821E+02 0.682E+02 -.784E+03 0.261E+02 -.135E+02 -.693E+01 -.201E-02 -.102E-01 -.228E-01 -.289E+02 0.387E+02 0.676E+02 0.668E+02 -.573E+02 -.599E+02 -.380E+02 0.187E+02 -.763E+01 -.192E-02 -.669E-03 -.487E-01 0.560E+02 -.546E+02 0.791E+03 -.821E+02 0.682E+02 -.784E+03 0.261E+02 -.135E+02 -.693E+01 0.165E-03 -.297E-02 -.235E-01 0.394E+02 -.213E+02 0.204E+03 -.590E+02 0.394E+02 -.177E+03 0.196E+02 -.180E+02 -.269E+02 -.358E-02 -.356E-03 -.415E-01 -.476E+02 -.870E+01 0.493E+03 0.327E+02 -.644E+01 -.468E+03 0.149E+02 0.152E+02 -.251E+02 -.458E-02 -.283E-02 -.378E-01 0.394E+02 -.213E+02 0.204E+03 -.590E+02 0.394E+02 -.177E+03 0.196E+02 -.180E+02 -.269E+02 -.347E-02 -.614E-03 -.442E-01 -.476E+02 -.870E+01 0.493E+03 0.327E+02 -.644E+01 -.468E+03 0.149E+02 0.152E+02 -.251E+02 -.290E-02 -.328E-02 -.351E-01 0.881E+01 0.132E+01 -.746E+03 -.268E+02 0.437E+00 0.773E+03 0.180E+02 -.178E+01 -.270E+02 -.800E-04 0.423E-02 -.370E-01 0.291E+01 -.784E+00 -.107E+04 -.168E+02 0.266E+02 0.109E+04 0.140E+02 -.258E+02 -.237E+02 -.211E-02 -.392E-02 -.257E-01 0.881E+01 0.132E+01 -.746E+03 -.268E+02 0.437E+00 0.773E+03 0.180E+02 -.178E+01 -.270E+02 -.801E-04 0.415E-02 -.369E-01 0.291E+01 -.784E+00 -.107E+04 -.168E+02 0.266E+02 0.109E+04 0.140E+02 -.258E+02 -.237E+02 -.209E-02 -.390E-02 -.257E-01 0.167E+01 -.788E+01 -.792E+03 0.133E+02 0.102E+02 0.821E+03 -.150E+02 -.227E+01 -.285E+02 -.154E-02 -.108E-02 -.310E-01 -.301E+02 0.889E+01 -.105E+04 0.664E+02 0.257E+01 0.106E+04 -.362E+02 -.113E+02 -.495E+01 0.168E-02 -.231E-02 -.234E-01 0.167E+01 -.788E+01 -.792E+03 0.133E+02 0.102E+02 0.821E+03 -.150E+02 -.227E+01 -.285E+02 -.155E-02 -.102E-02 -.310E-01 -.301E+02 0.889E+01 -.105E+04 0.664E+02 0.257E+01 0.106E+04 -.362E+02 -.113E+02 -.495E+01 0.168E-02 -.231E-02 -.234E-01 0.825E+00 -.461E+02 -.108E+04 0.456E+01 0.607E+02 0.104E+04 -.535E+01 -.146E+02 0.391E+02 0.115E-01 -.423E-02 -.135E-01 0.975E+01 0.684E+00 -.450E+03 -.109E+02 0.405E+01 0.479E+03 0.115E+01 -.475E+01 -.290E+02 -.562E-03 0.336E-02 -.390E-01 0.825E+00 -.461E+02 -.108E+04 0.456E+01 0.607E+02 0.104E+04 -.535E+01 -.146E+02 0.391E+02 0.115E-01 -.421E-02 -.135E-01 0.975E+01 0.684E+00 -.450E+03 -.109E+02 0.405E+01 0.479E+03 0.115E+01 -.475E+01 -.290E+02 -.558E-03 0.344E-02 -.389E-01 0.127E+02 -.443E+02 -.282E+02 -.152E+02 0.498E+02 0.340E+02 0.245E+01 -.542E+01 -.579E+01 0.873E-04 -.182E-03 -.761E-02 0.385E+01 0.194E+02 0.173E+03 -.198E+01 -.226E+02 -.179E+03 -.181E+01 0.324E+01 0.515E+01 0.141E-02 -.489E-03 -.485E-02 0.127E+02 -.443E+02 -.282E+02 -.152E+02 0.498E+02 0.340E+02 0.245E+01 -.542E+01 -.579E+01 0.757E-04 -.247E-03 -.756E-02 0.385E+01 0.194E+02 0.173E+03 -.198E+01 -.226E+02 -.179E+03 -.181E+01 0.324E+01 0.515E+01 0.252E-02 -.178E-02 -.577E-02 -.453E+02 0.358E+02 -.187E+01 0.508E+02 -.409E+02 0.534E+01 -.542E+01 0.509E+01 -.347E+01 -.224E-03 -.142E-05 -.738E-02 0.381E+02 -.203E+02 0.123E+03 -.430E+02 0.251E+02 -.125E+03 0.493E+01 -.477E+01 0.171E+01 0.871E-03 0.213E-03 -.568E-02 -.453E+02 0.358E+02 -.187E+01 0.508E+02 -.409E+02 0.534E+01 -.542E+01 0.509E+01 -.347E+01 -.238E-03 -.129E-03 -.739E-02 0.381E+02 -.203E+02 0.123E+03 -.430E+02 0.251E+02 -.125E+03 0.493E+01 -.477E+01 0.171E+01 0.106E-02 -.634E-03 -.514E-02 0.618E+02 0.327E+02 0.583E+02 -.685E+02 -.363E+02 -.618E+02 0.663E+01 0.356E+01 0.358E+01 0.558E-03 0.981E-04 -.721E-02 -.367E+02 -.178E+02 0.114E+03 0.429E+02 0.210E+02 -.113E+03 -.630E+01 -.320E+01 -.879E+00 -.400E-03 -.528E-03 -.448E-02 0.618E+02 0.327E+02 0.583E+02 -.685E+02 -.363E+02 -.618E+02 0.663E+01 0.356E+01 0.358E+01 0.544E-03 0.254E-03 -.720E-02 -.367E+02 -.178E+02 0.114E+03 0.429E+02 0.210E+02 -.113E+03 -.630E+01 -.320E+01 -.879E+00 0.145E-03 0.472E-03 -.513E-02 0.258E+02 -.588E+02 -.123E+02 -.281E+02 0.662E+02 0.150E+02 0.229E+01 -.745E+01 -.263E+01 -.599E-04 -.300E-03 -.763E-02 -.117E+02 0.309E+02 0.195E+03 0.126E+02 -.373E+02 -.200E+03 -.895E+00 0.620E+01 0.473E+01 -.670E-03 -.355E-02 -.269E-02 0.258E+02 -.588E+02 -.123E+02 -.281E+02 0.662E+02 0.150E+02 0.229E+01 -.745E+01 -.263E+01 -.763E-04 -.216E-03 -.770E-02 -.117E+02 0.309E+02 0.195E+03 0.126E+02 -.373E+02 -.200E+03 -.895E+00 0.620E+01 0.473E+01 -.563E-04 -.160E-02 -.263E-02 -.670E+02 -.967E+00 0.596E+02 0.746E+02 0.177E+00 -.613E+02 -.763E+01 0.758E+00 0.165E+01 0.639E-04 0.319E-04 -.687E-02 -.153E+01 -.247E+01 0.156E+03 -.128E+01 0.291E+01 -.161E+03 0.286E+01 -.422E+00 0.453E+01 -.285E-02 0.518E-03 -.744E-02 -.670E+02 -.967E+00 0.596E+02 0.746E+02 0.177E+00 -.613E+02 -.763E+01 0.758E+00 0.165E+01 -.127E-05 -.334E-04 -.736E-02 -.153E+01 -.247E+01 0.156E+03 -.128E+01 0.291E+01 -.161E+03 0.286E+01 -.422E+00 0.453E+01 -.180E-02 0.320E-03 -.607E-02 0.321E+02 0.369E+02 0.834E+02 -.348E+02 -.417E+02 -.875E+02 0.275E+01 0.474E+01 0.407E+01 -.100E-03 0.692E-03 -.622E-02 -.600E+02 -.398E+02 0.107E+03 0.666E+02 0.441E+02 -.109E+03 -.667E+01 -.427E+01 0.132E+01 0.459E-03 0.179E-03 -.589E-02 0.321E+02 0.369E+02 0.834E+02 -.348E+02 -.417E+02 -.875E+02 0.275E+01 0.474E+01 0.407E+01 -.185E-04 0.873E-03 -.693E-02 -.600E+02 -.398E+02 0.107E+03 0.666E+02 0.441E+02 -.109E+03 -.667E+01 -.427E+01 0.132E+01 0.507E-03 0.253E-03 -.554E-02 0.348E+01 -.176E+02 -.475E+02 -.463E+01 0.217E+02 0.423E+02 0.112E+01 -.403E+01 0.521E+01 0.256E-03 -.480E-03 -.553E-02 0.172E+02 0.748E+02 -.169E+03 -.185E+02 -.828E+02 0.168E+03 0.131E+01 0.799E+01 0.547E+00 -.250E-03 0.179E-03 -.370E-02 0.348E+01 -.176E+02 -.475E+02 -.463E+01 0.217E+02 0.423E+02 0.112E+01 -.403E+01 0.521E+01 0.255E-03 -.494E-03 -.551E-02 0.172E+02 0.748E+02 -.169E+03 -.185E+02 -.828E+02 0.168E+03 0.131E+01 0.799E+01 0.547E+00 -.250E-03 0.182E-03 -.370E-02 -.512E+02 0.176E+02 -.977E+02 0.574E+02 -.217E+02 0.960E+02 -.619E+01 0.403E+01 0.166E+01 -.267E-03 0.510E-03 -.567E-02 -.471E+02 -.571E+01 -.134E+03 0.527E+02 0.686E+01 0.130E+03 -.569E+01 -.115E+01 0.402E+01 0.201E-03 -.173E-03 -.446E-02 -.512E+02 0.176E+02 -.977E+02 0.574E+02 -.217E+02 0.960E+02 -.619E+01 0.403E+01 0.166E+01 -.267E-03 0.494E-03 -.567E-02 -.471E+02 -.571E+01 -.134E+03 0.527E+02 0.686E+01 0.130E+03 -.569E+01 -.115E+01 0.402E+01 0.201E-03 -.174E-03 -.446E-02 0.414E+02 0.193E+02 -.113E+03 -.469E+02 -.234E+02 0.112E+03 0.555E+01 0.413E+01 0.128E+01 -.121E-02 -.692E-03 -.581E-02 0.699E+02 -.225E+02 -.219E+03 -.770E+02 0.247E+02 0.222E+03 0.709E+01 -.219E+01 -.375E+01 -.137E-02 0.936E-04 -.187E-02 0.414E+02 0.193E+02 -.113E+03 -.469E+02 -.234E+02 0.112E+03 0.555E+01 0.413E+01 0.128E+01 -.121E-02 -.679E-03 -.581E-02 0.699E+02 -.225E+02 -.219E+03 -.770E+02 0.247E+02 0.222E+03 0.709E+01 -.219E+01 -.375E+01 -.137E-02 0.940E-04 -.186E-02 -.236E+00 -.251E+02 -.485E+02 0.114E+01 0.297E+02 0.428E+02 -.828E+00 -.453E+01 0.574E+01 0.954E-05 0.120E-02 -.741E-02 0.606E+01 0.498E+02 -.129E+03 -.784E+01 -.560E+02 0.125E+03 0.167E+01 0.604E+01 0.414E+01 -.149E-03 -.846E-03 -.484E-02 -.236E+00 -.251E+02 -.485E+02 0.114E+01 0.297E+02 0.428E+02 -.828E+00 -.453E+01 0.574E+01 0.878E-05 0.122E-02 -.742E-02 0.606E+01 0.498E+02 -.129E+03 -.784E+01 -.560E+02 0.125E+03 0.167E+01 0.604E+01 0.414E+01 -.150E-03 -.850E-03 -.483E-02 0.703E+02 -.138E+02 -.229E+03 -.771E+02 0.149E+02 0.234E+03 0.680E+01 -.110E+01 -.464E+01 -.150E-02 0.232E-03 0.146E-02 0.365E+02 0.148E+01 0.811E+00 -.426E+02 -.187E+01 -.581E+01 0.613E+01 0.431E+00 0.511E+01 -.255E-03 0.287E-04 -.733E-02 0.703E+02 -.138E+02 -.229E+03 -.771E+02 0.149E+02 0.234E+03 0.680E+01 -.110E+01 -.464E+01 -.150E-02 0.234E-03 0.146E-02 0.365E+02 0.148E+01 0.811E+00 -.426E+02 -.187E+01 -.581E+01 0.613E+01 0.431E+00 0.511E+01 -.254E-03 0.433E-04 -.730E-02 -.602E+02 0.291E+02 -.232E+03 0.662E+02 -.326E+02 0.237E+03 -.596E+01 0.340E+01 -.472E+01 0.169E-02 -.492E-03 0.667E-03 -.316E+02 0.144E+02 -.173E+02 0.378E+02 -.163E+02 0.138E+02 -.622E+01 0.192E+01 0.361E+01 0.797E-03 -.281E-03 -.725E-02 -.602E+02 0.291E+02 -.232E+03 0.662E+02 -.326E+02 0.237E+03 -.596E+01 0.340E+01 -.472E+01 0.169E-02 -.494E-03 0.665E-03 -.316E+02 0.144E+02 -.173E+02 0.378E+02 -.163E+02 0.138E+02 -.622E+01 0.192E+01 0.361E+01 0.797E-03 -.290E-03 -.728E-02 ----------------------------------------------------------------------------------------------- 0.148E+02 0.734E+02 0.813E+02 -.583E-12 -.192E-12 0.370E-11 -.148E+02 -.734E+02 -.797E+02 -.238E-02 -.175E-01 -.161E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07461 -0.08502 15.09521 -0.037696 -0.074818 0.040984 3.53062 4.86527 15.09521 -0.037696 -0.074818 0.040984 6.82401 9.11181 21.17978 -0.005375 -0.024072 0.038430 3.21877 4.16152 21.17978 -0.005375 -0.024072 0.038430 3.15954 8.10804 18.84585 -0.091192 -0.180944 -0.058106 3.86228 1.66936 12.55844 -0.054042 -0.146879 -0.066392 6.76478 3.15775 18.84585 -0.091192 -0.180944 -0.058106 0.25705 6.61965 12.55844 -0.054042 -0.146879 -0.066392 0.78223 2.32684 18.65909 0.021438 0.022787 0.160331 6.43518 7.66275 12.37113 -0.001068 -0.039655 0.026333 4.38746 7.27714 18.65909 0.021438 0.022787 0.160331 2.82995 2.71245 12.37113 -0.001068 -0.039655 0.026333 3.17764 8.65372 20.29365 -0.004940 0.052028 0.035826 3.84078 0.62547 11.55612 0.004170 0.125869 0.170601 6.78287 3.70343 20.29365 -0.004940 0.052028 0.035826 0.23554 5.57576 11.55612 0.004170 0.125869 0.170601 3.12347 9.22997 17.93484 -0.018822 0.092461 -0.064023 3.61834 1.02437 13.97318 -0.006061 0.008214 -0.089078 6.72870 4.27968 17.93484 -0.018822 0.092461 -0.064023 0.01310 5.97467 13.97318 -0.006061 0.008214 -0.089078 1.97637 7.20182 18.74457 -0.016258 -0.035993 0.119890 5.21369 2.33296 12.67286 0.087206 0.048001 0.002559 5.58160 2.25152 18.74457 -0.016258 -0.035993 0.119890 1.60846 7.28326 12.67286 0.087206 0.048001 0.002559 1.38557 0.76922 16.35690 0.007289 -0.053781 -0.075314 5.39464 8.95292 14.32581 -0.032518 -0.010659 0.074459 4.99081 5.71951 16.35690 0.007289 -0.053781 -0.075314 1.78940 4.00263 14.32581 -0.032518 -0.010659 0.074459 2.24395 4.92240 16.91147 -0.062475 0.050462 -0.002179 4.85555 4.83421 13.63135 0.015830 0.081816 0.086800 5.84919 -0.02790 16.91147 -0.062475 0.050462 -0.002179 1.25031 9.78450 13.63135 0.015830 0.081816 0.086800 0.55575 7.85152 15.76904 -0.014270 0.067001 0.018493 6.63799 1.95040 14.73149 0.017082 0.018888 -0.125179 4.16099 2.90123 15.76904 -0.014270 0.067001 0.018493 3.03275 6.90070 14.73149 0.017082 0.018888 -0.125179 1.13463 0.59309 20.57991 0.041664 -0.027643 0.025016 1.21801 7.99288 21.95309 0.128429 -0.042468 -0.033673 4.73987 5.54338 20.57991 0.041664 -0.027643 0.025016 4.82325 3.04259 21.95309 0.128429 -0.042468 -0.033673 1.60169 5.35502 20.71700 -0.027353 0.064791 0.000629 1.95570 2.69870 22.13411 0.068881 0.170466 0.060185 5.20693 0.40473 20.71700 -0.027353 0.064791 0.000629 5.56093 7.64900 22.13411 0.068881 0.170466 0.060185 3.26249 5.19612 23.11464 0.044378 -0.011780 -0.010093 3.22399 3.10076 19.47583 -0.031301 -0.002624 -0.093298 6.86773 0.24582 23.11464 0.044378 -0.011780 -0.010093 6.82922 8.05106 19.47583 -0.031301 -0.002624 -0.093298 1.10663 1.39137 17.05283 -0.045252 0.073766 0.045467 5.69158 8.43516 13.48919 0.072252 0.032235 0.004390 4.71187 6.34167 17.05283 -0.045252 0.073766 0.045467 2.08634 3.48487 13.48919 0.072252 0.032235 0.004390 2.02494 0.17004 16.79262 0.009337 -0.015117 -0.025107 4.69787 9.63524 14.06888 0.036531 0.051123 -0.053486 5.63017 5.12033 16.79262 0.009337 -0.015117 -0.025107 1.09263 4.68494 14.06888 0.036531 0.051123 -0.053486 1.45223 4.52677 16.49756 -0.037896 -0.040546 0.009581 5.75206 5.27088 13.75097 -0.051000 -0.004626 -0.017264 5.05747 9.47706 16.49756 -0.037896 -0.040546 0.009581 2.14682 0.32059 13.75097 -0.051000 -0.004626 -0.017264 1.95196 5.80645 17.21521 0.029440 -0.032610 -0.062401 4.98342 4.04867 13.04552 0.007122 -0.134364 -0.075330 5.55720 0.85615 17.21521 0.029440 -0.032610 -0.062401 1.37819 8.99896 13.04552 0.007122 -0.134364 -0.075330 1.51670 7.75271 15.55458 -0.056067 -0.007245 -0.030589 6.07814 2.04829 13.84321 0.035153 -0.001226 0.085034 5.12194 2.80242 15.55458 -0.056067 -0.007245 -0.030589 2.47291 6.99859 13.84321 0.035153 -0.001226 0.085034 0.16578 7.14574 15.14828 0.063112 -0.013334 -0.002859 0.24340 2.47459 14.56013 -0.056195 -0.032456 0.050334 3.77101 2.19544 15.14828 0.063112 -0.013334 -0.002859 3.84863 7.42488 14.56013 -0.056195 -0.032456 0.050334 0.97079 1.20370 19.78126 -0.028397 -0.006179 -0.054683 1.06621 7.02575 21.87770 0.016736 0.011477 -0.084009 4.57602 6.15399 19.78126 -0.028397 -0.006179 -0.054683 4.67144 2.07546 21.87770 0.016736 0.011477 -0.084009 1.94718 0.06428 20.35040 -0.028835 -0.033066 -0.017402 2.02629 8.14325 21.36693 -0.065146 0.008892 0.052845 5.55242 5.01457 20.35040 -0.028835 -0.033066 -0.017402 5.63152 3.19295 21.36693 -0.065146 0.008892 0.052845 0.80758 4.76658 20.51529 -0.000456 -0.014718 -0.008278 1.11878 2.94992 22.56411 0.046252 0.002916 -0.040467 4.41282 -0.18372 20.51529 -0.000456 -0.014718 -0.008278 4.72402 7.90022 22.56411 0.046252 0.002916 -0.040467 1.70724 5.96711 19.92954 0.093745 0.011966 0.006158 1.71362 1.90145 21.58597 -0.086905 -0.103882 -0.138240 5.31247 1.01681 19.92954 0.093745 0.011966 0.006158 5.31886 6.85174 21.58597 -0.086905 -0.103882 -0.138240 2.47318 5.30943 23.67584 -0.000674 0.023009 -0.043195 2.47179 3.04581 18.83966 0.015615 0.065043 0.125301 6.07841 0.35914 23.67584 -0.000674 0.023009 -0.043195 6.07703 7.99611 18.83966 0.015615 0.065043 0.125301 0.33717 -0.15440 23.68946 0.018528 -0.057187 -0.027344 0.45214 7.79494 18.98999 -0.019995 0.064662 0.058344 3.94241 4.79590 23.68946 0.018528 -0.057187 -0.027344 4.05738 2.84464 18.98999 -0.019995 0.064662 0.058344 ----------------------------------------------------------------------------------- total drift: -0.002637 -0.002009 -0.004938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3799885420 eV energy without entropy= -504.3599025757 energy(sigma->0) = -504.36994556 d Force = 0.7663842E-02[-0.951E-04, 0.154E-01] d Energy = 0.7641766E-02 0.221E-04 d Force =-0.3378441E+02[-0.336E+02,-0.340E+02] d Ewald =-0.3378426E+02-0.149E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3390911E-02 (-0.4131617E+00) number of electron 319.9999996 magnetization augmentation part 24.2714842 magnetization free energy = -0.499229363270E+03 energy without entropy= -0.499210567512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1000883E-01 (-0.8692222E-02) number of electron 319.9999996 magnetization augmentation part 24.2423308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6802 0.6802 free energy = -0.499239372101E+03 energy without entropy= -0.499217854684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2019306E-02 (-0.1208055E-02) number of electron 319.9999996 magnetization augmentation part 24.3003631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6519 1.0613 0.2425 free energy = -0.499241391407E+03 energy without entropy= -0.499230886590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4948938E-02 (-0.2566330E-03) number of electron 319.9999996 magnetization augmentation part 24.2574799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 1.4005 0.9273 0.2180 free energy = -0.499236442469E+03 energy without entropy= -0.499215554773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2059832E-02 (-0.2177313E-02) number of electron 319.9999996 magnetization augmentation part 24.2648639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 1.9326 0.9728 0.2204 0.1758 free energy = -0.499238502301E+03 energy without entropy= -0.499219918952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2138667E-02 (-0.6869091E-03) number of electron 319.9999996 magnetization augmentation part 24.2714819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 2.2293 0.8981 0.8981 0.2020 0.2020 free energy = -0.499236363634E+03 energy without entropy= -0.499217761879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1476335E-03 (-0.2024032E-04) number of electron 319.9999996 magnetization augmentation part 24.2638285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 2.3670 1.1564 1.1564 0.7963 0.2016 0.2016 free energy = -0.499236216001E+03 energy without entropy= -0.499216178755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1612643E-06 (-0.1021159E-04) number of electron 319.9999996 magnetization augmentation part 24.2653738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 2.4308 1.5751 1.1240 0.8287 0.8287 0.2015 0.2015 free energy = -0.499236216162E+03 energy without entropy= -0.499216377886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2794332E-07 (-0.2286237E-05) number of electron 319.9999996 magnetization augmentation part 24.2653738 magnetization free energy = -0.499236216134E+03 energy without entropy= -0.499216245185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5361 2 -41.5361 3 -44.6442 4 -44.6442 5 -99.8611 6 -96.0578 7 -99.8611 8 -96.0580 9 -79.6092 10 -75.7674 11 -79.6092 12 -75.7672 13 -79.8442 14 -75.3909 15 -79.8442 16 -75.3912 17 -79.1943 18 -76.1916 19 -79.1943 20 -76.1916 21 -79.5735 22 -75.9925 23 -79.5735 24 -75.9926 25 -78.3382 26 -77.0835 27 -78.3382 28 -77.0836 29 -78.7088 30 -76.5549 31 -78.7088 32 -76.5549 33 -77.4019 34 -77.4189 35 -77.4019 36 -77.4189 37 -80.6437 38 -80.6902 39 -80.6437 40 -80.6902 41 -80.5241 42 -80.8754 43 -80.5241 44 -80.8754 45 -81.6869 46 -79.8298 47 -81.6869 48 -79.8298 49 -42.2568 50 -39.6854 51 -42.2568 52 -39.6856 53 -42.0790 54 -40.1639 55 -42.0790 56 -40.1640 57 -42.4544 58 -39.7375 59 -42.4544 60 -39.7374 61 -42.4740 62 -39.8865 63 -42.4740 64 -39.8864 65 -41.0723 66 -39.6492 67 -41.0724 68 -39.6490 69 -40.2697 70 -41.1669 71 -40.2697 72 -41.1668 73 -43.3726 74 -44.4139 75 -43.3726 76 -44.4139 77 -44.0050 78 -43.7500 79 -44.0050 80 -43.7500 81 -43.5330 82 -44.9176 83 -43.5330 84 -44.9176 85 -43.6628 86 -43.9439 87 -43.6628 88 -43.9439 89 -45.5191 90 -43.2265 91 -45.5191 92 -43.2265 93 -45.3930 94 -42.9995 95 -45.3930 96 -42.9995 E-fermi : -1.8771 XC(G=0): -4.3416 alpha+bet : -3.1374 Fermi energy: -1.8771197451 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2857 2.00000 2 -28.2701 2.00000 3 -26.3551 2.00000 4 -26.3469 2.00000 5 -25.6518 2.00000 6 -25.6107 2.00000 7 -25.4310 2.00000 8 -25.3805 2.00000 9 -25.2348 2.00000 10 -25.1107 2.00000 11 -25.0251 2.00000 12 -25.0084 2.00000 13 -24.4907 2.00000 14 -24.4906 2.00000 15 -24.4631 2.00000 16 -24.4439 2.00000 17 -24.1285 2.00000 18 -24.1236 2.00000 19 -24.1101 2.00000 20 -24.1007 2.00000 21 -23.9446 2.00000 22 -23.8737 2.00000 23 -23.4447 2.00000 24 -23.4284 2.00000 25 -23.0959 2.00000 26 -23.0788 2.00000 27 -22.1480 2.00000 28 -22.1327 2.00000 29 -21.8290 2.00000 30 -21.8237 2.00000 31 -21.6170 2.00000 32 -21.5289 2.00000 33 -21.2569 2.00000 34 -21.1706 2.00000 35 -20.3635 2.00000 36 -20.3302 2.00000 37 -20.3199 2.00000 38 -20.2859 2.00000 39 -20.1614 2.00000 40 -20.0766 2.00000 41 -14.5907 2.00000 42 -14.2251 2.00000 43 -14.1621 2.00000 44 -14.1440 2.00000 45 -13.6369 2.00000 46 -13.4463 2.00000 47 -13.3390 2.00000 48 -13.2596 2.00000 49 -13.1988 2.00000 50 -12.8838 2.00000 51 -12.8465 2.00000 52 -12.6373 2.00000 53 -12.6122 2.00000 54 -12.4934 2.00000 55 -11.8235 2.00000 56 -11.6684 2.00000 57 -11.5760 2.00000 58 -11.4545 2.00000 59 -11.3937 2.00000 60 -11.3684 2.00000 61 -11.2851 2.00000 62 -11.2752 2.00000 63 -11.1548 2.00000 64 -11.0176 2.00000 65 -10.8499 2.00000 66 -10.8062 2.00000 67 -10.6021 2.00000 68 -10.5650 2.00000 69 -10.4876 2.00000 70 -10.3591 2.00000 71 -10.1720 2.00000 72 -10.1145 2.00000 73 -10.0310 2.00000 74 -9.9803 2.00000 75 -9.9792 2.00000 76 -9.9580 2.00000 77 -9.9221 2.00000 78 -9.7777 2.00000 79 -9.6270 2.00000 80 -9.6019 2.00000 81 -9.5967 2.00000 82 -9.4965 2.00000 83 -9.4641 2.00000 84 -9.4143 2.00000 85 -9.1398 2.00000 86 -8.6863 2.00000 87 -8.6554 2.00000 88 -8.4994 2.00000 89 -8.4924 2.00000 90 -8.3844 2.00000 91 -8.3633 2.00000 92 -8.2991 2.00000 93 -8.2343 2.00000 94 -8.1884 2.00000 95 -8.1625 2.00000 96 -8.1565 2.00000 97 -8.0766 2.00000 98 -8.0202 2.00000 99 -7.9523 2.00000 100 -7.8288 2.00000 101 -7.8087 2.00000 102 -7.7765 2.00000 103 -7.7342 2.00000 104 -7.7238 2.00000 105 -7.7040 2.00000 106 -7.6608 2.00000 107 -7.6203 2.00000 108 -7.5970 2.00000 109 -7.5804 2.00000 110 -7.5461 2.00000 111 -7.5167 2.00000 112 -7.4854 2.00000 113 -7.4068 2.00000 114 -7.2327 2.00000 115 -7.0853 2.00000 116 -6.9224 2.00000 117 -6.8403 2.00000 118 -6.8132 2.00000 119 -6.7227 2.00000 120 -6.7036 2.00000 121 -6.6470 2.00000 122 -6.6403 2.00000 123 -6.5612 2.00000 124 -6.4252 2.00000 125 -6.3027 2.00000 126 -6.1108 2.00000 127 -6.0272 2.00000 128 -6.0057 2.00000 129 -5.9183 2.00000 130 -5.9046 2.00000 131 -5.8461 2.00000 132 -5.7720 2.00000 133 -5.5291 2.00000 134 -5.4976 2.00000 135 -5.2192 2.00000 136 -5.2030 2.00000 137 -4.9664 2.00000 138 -4.9178 2.00000 139 -4.8335 2.00000 140 -4.6931 2.00000 141 -4.5830 2.00000 142 -4.4286 2.00000 143 -4.4213 2.00000 144 -4.3461 2.00000 145 -4.2324 2.00000 146 -4.1961 2.00000 147 -3.9661 2.00000 148 -3.9273 2.00000 149 -3.8153 2.00000 150 -3.8106 2.00000 151 -3.7216 2.00000 152 -3.7162 2.00000 153 -3.4752 2.00000 154 -3.4146 2.00000 155 -2.5210 2.00000 156 -2.4323 2.00000 157 -2.2362 2.00000 158 -2.1592 2.00000 159 -1.9448 1.94444 160 -1.9159 1.72726 161 -1.8943 1.37313 162 -0.7925 0.00000 163 -0.0648 0.00000 164 0.0078 0.00000 165 0.7058 0.00000 166 0.9654 0.00000 167 1.2788 0.00000 168 1.5777 0.00000 169 1.6492 0.00000 170 1.6645 0.00000 171 2.0003 0.00000 172 2.0432 0.00000 173 2.3006 0.00000 174 2.4323 0.00000 175 2.4727 0.00000 176 2.6938 0.00000 177 2.6945 0.00000 178 2.8322 0.00000 179 2.9424 0.00000 180 3.0477 0.00000 181 3.0583 0.00000 182 3.1134 0.00000 183 3.1205 0.00000 184 3.2883 0.00000 185 3.3771 0.00000 186 3.4001 0.00000 187 3.6115 0.00000 188 3.6131 0.00000 189 3.6872 0.00000 190 3.7600 0.00000 191 3.7964 0.00000 192 3.8984 0.00000 193 4.0494 0.00000 194 4.0719 0.00000 195 4.2022 0.00000 196 4.2252 0.00000 197 4.2390 0.00000 198 4.3509 0.00000 199 4.4436 0.00000 200 4.5224 0.00000 201 4.5517 0.00000 202 4.7766 0.00000 203 4.8362 0.00000 204 4.8552 0.00000 205 4.8982 0.00000 206 4.9368 0.00000 207 5.1242 0.00000 208 5.1642 0.00000 209 5.2580 0.00000 210 5.3456 0.00000 211 5.3686 0.00000 212 5.3742 0.00000 213 5.4092 0.00000 214 5.4975 0.00000 215 5.5625 0.00000 216 5.5643 0.00000 217 5.6668 0.00000 218 5.6750 0.00000 219 5.7323 0.00000 220 5.7840 0.00000 221 5.7917 0.00000 222 5.8162 0.00000 223 5.8743 0.00000 224 5.8874 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2796 2.00000 2 -28.2718 2.00000 3 -26.3529 2.00000 4 -26.3488 2.00000 5 -25.6423 2.00000 6 -25.6220 2.00000 7 -25.4165 2.00000 8 -25.3925 2.00000 9 -25.2087 2.00000 10 -25.1419 2.00000 11 -25.0330 2.00000 12 -25.0230 2.00000 13 -24.5426 2.00000 14 -24.5348 2.00000 15 -24.4577 2.00000 16 -24.4480 2.00000 17 -24.1798 2.00000 18 -24.1745 2.00000 19 -24.0185 2.00000 20 -23.9980 2.00000 21 -23.9075 2.00000 22 -23.8607 2.00000 23 -23.4442 2.00000 24 -23.4360 2.00000 25 -23.0901 2.00000 26 -23.0813 2.00000 27 -22.1415 2.00000 28 -22.1332 2.00000 29 -21.8558 2.00000 30 -21.8508 2.00000 31 -21.5737 2.00000 32 -21.5280 2.00000 33 -21.2310 2.00000 34 -21.1916 2.00000 35 -20.3494 2.00000 36 -20.3299 2.00000 37 -20.3235 2.00000 38 -20.3099 2.00000 39 -20.1349 2.00000 40 -20.0923 2.00000 41 -14.5842 2.00000 42 -14.4276 2.00000 43 -14.1587 2.00000 44 -14.1495 2.00000 45 -13.6286 2.00000 46 -13.5216 2.00000 47 -13.3297 2.00000 48 -13.2718 2.00000 49 -13.0654 2.00000 50 -12.9835 2.00000 51 -12.8902 2.00000 52 -12.8218 2.00000 53 -12.4831 2.00000 54 -12.4128 2.00000 55 -11.7761 2.00000 56 -11.7534 2.00000 57 -11.4622 2.00000 58 -11.4418 2.00000 59 -11.3534 2.00000 60 -11.3238 2.00000 61 -11.1886 2.00000 62 -11.1469 2.00000 63 -11.0330 2.00000 64 -10.9931 2.00000 65 -10.8311 2.00000 66 -10.7236 2.00000 67 -10.7142 2.00000 68 -10.6106 2.00000 69 -10.5028 2.00000 70 -10.4351 2.00000 71 -10.1795 2.00000 72 -10.0801 2.00000 73 -9.9782 2.00000 74 -9.9680 2.00000 75 -9.9586 2.00000 76 -9.9197 2.00000 77 -9.8394 2.00000 78 -9.8141 2.00000 79 -9.7219 2.00000 80 -9.6539 2.00000 81 -9.5798 2.00000 82 -9.4997 2.00000 83 -9.4366 2.00000 84 -9.3679 2.00000 85 -9.1190 2.00000 86 -8.8461 2.00000 87 -8.6147 2.00000 88 -8.5011 2.00000 89 -8.4900 2.00000 90 -8.3908 2.00000 91 -8.3815 2.00000 92 -8.3354 2.00000 93 -8.2247 2.00000 94 -8.1875 2.00000 95 -8.1041 2.00000 96 -8.0918 2.00000 97 -8.0379 2.00000 98 -7.9976 2.00000 99 -7.9692 2.00000 100 -7.9479 2.00000 101 -7.8783 2.00000 102 -7.8700 2.00000 103 -7.7878 2.00000 104 -7.7647 2.00000 105 -7.7137 2.00000 106 -7.6384 2.00000 107 -7.5980 2.00000 108 -7.5718 2.00000 109 -7.5676 2.00000 110 -7.5082 2.00000 111 -7.4749 2.00000 112 -7.4732 2.00000 113 -7.4439 2.00000 114 -7.3501 2.00000 115 -7.0076 2.00000 116 -6.9624 2.00000 117 -6.8215 2.00000 118 -6.8123 2.00000 119 -6.7160 2.00000 120 -6.6860 2.00000 121 -6.6758 2.00000 122 -6.6441 2.00000 123 -6.4194 2.00000 124 -6.3994 2.00000 125 -6.2531 2.00000 126 -6.1627 2.00000 127 -6.1096 2.00000 128 -6.0686 2.00000 129 -5.9146 2.00000 130 -5.9130 2.00000 131 -5.8753 2.00000 132 -5.8670 2.00000 133 -5.5646 2.00000 134 -5.5302 2.00000 135 -5.2050 2.00000 136 -5.1872 2.00000 137 -4.9791 2.00000 138 -4.9505 2.00000 139 -4.8326 2.00000 140 -4.7775 2.00000 141 -4.5284 2.00000 142 -4.4639 2.00000 143 -4.3657 2.00000 144 -4.3209 2.00000 145 -4.2492 2.00000 146 -4.2452 2.00000 147 -3.9537 2.00000 148 -3.9463 2.00000 149 -3.8081 2.00000 150 -3.7933 2.00000 151 -3.7345 2.00000 152 -3.7260 2.00000 153 -3.4505 2.00000 154 -3.4183 2.00000 155 -2.4914 2.00000 156 -2.4483 2.00000 157 -2.2130 2.00000 158 -2.1757 2.00000 159 -1.9434 1.93927 160 -1.9288 1.85632 161 -1.5378 0.00000 162 -0.7714 0.00000 163 -0.1799 0.00000 164 0.2193 0.00000 165 0.4334 0.00000 166 0.6683 0.00000 167 1.1585 0.00000 168 1.3494 0.00000 169 1.4889 0.00000 170 1.9515 0.00000 171 2.0080 0.00000 172 2.2632 0.00000 173 2.3551 0.00000 174 2.5286 0.00000 175 2.6117 0.00000 176 2.6350 0.00000 177 2.7685 0.00000 178 2.8397 0.00000 179 3.0704 0.00000 180 3.0735 0.00000 181 3.1140 0.00000 182 3.2494 0.00000 183 3.2504 0.00000 184 3.3021 0.00000 185 3.3851 0.00000 186 3.4587 0.00000 187 3.5007 0.00000 188 3.6660 0.00000 189 3.7481 0.00000 190 3.7728 0.00000 191 3.8192 0.00000 192 3.8279 0.00000 193 4.0596 0.00000 194 4.0612 0.00000 195 4.1541 0.00000 196 4.3366 0.00000 197 4.3919 0.00000 198 4.4465 0.00000 199 4.4895 0.00000 200 4.5862 0.00000 201 4.5983 0.00000 202 4.6321 0.00000 203 4.7442 0.00000 204 4.7573 0.00000 205 4.8016 0.00000 206 4.9706 0.00000 207 5.0173 0.00000 208 5.1081 0.00000 209 5.1380 0.00000 210 5.2338 0.00000 211 5.3416 0.00000 212 5.4021 0.00000 213 5.4328 0.00000 214 5.4515 0.00000 215 5.4573 0.00000 216 5.5491 0.00000 217 5.6759 0.00000 218 5.6793 0.00000 219 5.7144 0.00000 220 5.7169 0.00000 221 5.8558 0.00000 222 5.8568 0.00000 223 5.9584 0.00000 224 5.9952 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2779 2.00000 2 -28.2779 2.00000 3 -26.3510 2.00000 4 -26.3510 2.00000 5 -25.6310 2.00000 6 -25.6310 2.00000 7 -25.4201 2.00000 8 -25.4201 2.00000 9 -25.1400 2.00000 10 -25.1400 2.00000 11 -25.0372 2.00000 12 -25.0372 2.00000 13 -24.4906 2.00000 14 -24.4906 2.00000 15 -24.4536 2.00000 16 -24.4536 2.00000 17 -24.1295 2.00000 18 -24.1295 2.00000 19 -24.1036 2.00000 20 -24.1036 2.00000 21 -23.9050 2.00000 22 -23.9050 2.00000 23 -23.4369 2.00000 24 -23.4369 2.00000 25 -23.0878 2.00000 26 -23.0878 2.00000 27 -22.1410 2.00000 28 -22.1410 2.00000 29 -21.8268 2.00000 30 -21.8267 2.00000 31 -21.5714 2.00000 32 -21.5714 2.00000 33 -21.2173 2.00000 34 -21.2173 2.00000 35 -20.3426 2.00000 36 -20.3425 2.00000 37 -20.3035 2.00000 38 -20.3035 2.00000 39 -20.1196 2.00000 40 -20.1196 2.00000 41 -14.4508 2.00000 42 -14.4508 2.00000 43 -14.1540 2.00000 44 -14.1540 2.00000 45 -13.4378 2.00000 46 -13.4378 2.00000 47 -13.3093 2.00000 48 -13.3093 2.00000 49 -13.0816 2.00000 50 -13.0816 2.00000 51 -12.7937 2.00000 52 -12.7937 2.00000 53 -12.5528 2.00000 54 -12.5528 2.00000 55 -11.6708 2.00000 56 -11.6708 2.00000 57 -11.5318 2.00000 58 -11.5318 2.00000 59 -11.4263 2.00000 60 -11.4263 2.00000 61 -11.2464 2.00000 62 -11.2464 2.00000 63 -11.0505 2.00000 64 -11.0505 2.00000 65 -10.7772 2.00000 66 -10.7771 2.00000 67 -10.6462 2.00000 68 -10.6462 2.00000 69 -10.5479 2.00000 70 -10.5479 2.00000 71 -10.1188 2.00000 72 -10.1188 2.00000 73 -10.0103 2.00000 74 -10.0103 2.00000 75 -9.9429 2.00000 76 -9.9429 2.00000 77 -9.6976 2.00000 78 -9.6976 2.00000 79 -9.6385 2.00000 80 -9.6385 2.00000 81 -9.6107 2.00000 82 -9.6107 2.00000 83 -9.4598 2.00000 84 -9.4598 2.00000 85 -8.9769 2.00000 86 -8.9769 2.00000 87 -8.5441 2.00000 88 -8.5440 2.00000 89 -8.4113 2.00000 90 -8.4113 2.00000 91 -8.3077 2.00000 92 -8.3077 2.00000 93 -8.2609 2.00000 94 -8.2609 2.00000 95 -8.1136 2.00000 96 -8.1136 2.00000 97 -8.0366 2.00000 98 -8.0366 2.00000 99 -7.9111 2.00000 100 -7.9111 2.00000 101 -7.8072 2.00000 102 -7.8072 2.00000 103 -7.6848 2.00000 104 -7.6848 2.00000 105 -7.6300 2.00000 106 -7.6300 2.00000 107 -7.6012 2.00000 108 -7.6012 2.00000 109 -7.5827 2.00000 110 -7.5827 2.00000 111 -7.5284 2.00000 112 -7.5284 2.00000 113 -7.3530 2.00000 114 -7.3530 2.00000 115 -7.0591 2.00000 116 -7.0591 2.00000 117 -6.8391 2.00000 118 -6.8391 2.00000 119 -6.7136 2.00000 120 -6.7136 2.00000 121 -6.6523 2.00000 122 -6.6523 2.00000 123 -6.4485 2.00000 124 -6.4484 2.00000 125 -6.1535 2.00000 126 -6.1535 2.00000 127 -6.0552 2.00000 128 -6.0552 2.00000 129 -5.9129 2.00000 130 -5.9129 2.00000 131 -5.8090 2.00000 132 -5.8090 2.00000 133 -5.5048 2.00000 134 -5.5048 2.00000 135 -5.2234 2.00000 136 -5.2234 2.00000 137 -4.9394 2.00000 138 -4.9394 2.00000 139 -4.7392 2.00000 140 -4.7391 2.00000 141 -4.4983 2.00000 142 -4.4983 2.00000 143 -4.3884 2.00000 144 -4.3884 2.00000 145 -4.2457 2.00000 146 -4.2457 2.00000 147 -3.9451 2.00000 148 -3.9451 2.00000 149 -3.7920 2.00000 150 -3.7919 2.00000 151 -3.7421 2.00000 152 -3.7420 2.00000 153 -3.4417 2.00000 154 -3.4417 2.00000 155 -2.4727 2.00000 156 -2.4726 2.00000 157 -2.1968 2.00000 158 -2.1968 2.00000 159 -1.9332 1.88729 160 -1.9331 1.88684 161 -1.5035 0.00000 162 -1.5035 0.00000 163 0.3242 0.00000 164 0.3242 0.00000 165 0.8976 0.00000 166 0.8976 0.00000 167 1.2324 0.00000 168 1.2324 0.00000 169 1.5144 0.00000 170 1.5144 0.00000 171 1.8796 0.00000 172 1.8796 0.00000 173 2.3876 0.00000 174 2.3876 0.00000 175 2.6375 0.00000 176 2.6375 0.00000 177 2.8057 0.00000 178 2.8057 0.00000 179 3.0363 0.00000 180 3.0363 0.00000 181 3.1223 0.00000 182 3.1223 0.00000 183 3.2195 0.00000 184 3.2195 0.00000 185 3.4596 0.00000 186 3.4596 0.00000 187 3.5810 0.00000 188 3.5810 0.00000 189 3.7434 0.00000 190 3.7435 0.00000 191 3.8885 0.00000 192 3.8885 0.00000 193 4.1680 0.00000 194 4.1681 0.00000 195 4.2965 0.00000 196 4.2965 0.00000 197 4.3486 0.00000 198 4.3486 0.00000 199 4.4570 0.00000 200 4.4570 0.00000 201 4.6690 0.00000 202 4.6693 0.00000 203 4.7982 0.00000 204 4.7983 0.00000 205 4.8640 0.00000 206 4.8640 0.00000 207 5.0118 0.00000 208 5.0119 0.00000 209 5.1026 0.00000 210 5.1026 0.00000 211 5.2427 0.00000 212 5.2428 0.00000 213 5.4099 0.00000 214 5.4101 0.00000 215 5.5401 0.00000 216 5.5401 0.00000 217 5.6152 0.00000 218 5.6153 0.00000 219 5.6920 0.00000 220 5.6921 0.00000 221 5.7811 0.00000 222 5.7811 0.00000 223 5.8943 0.00000 224 5.8943 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2766 2.00000 2 -28.2749 2.00000 3 -26.3516 2.00000 4 -26.3500 2.00000 5 -25.6434 2.00000 6 -25.6144 2.00000 7 -25.4276 2.00000 8 -25.4184 2.00000 9 -25.1419 2.00000 10 -25.1309 2.00000 11 -25.0716 2.00000 12 -25.0284 2.00000 13 -24.5449 2.00000 14 -24.5393 2.00000 15 -24.4531 2.00000 16 -24.4526 2.00000 17 -24.1798 2.00000 18 -24.1740 2.00000 19 -24.0291 2.00000 20 -23.9731 2.00000 21 -23.9231 2.00000 22 -23.8565 2.00000 23 -23.4414 2.00000 24 -23.4385 2.00000 25 -23.0931 2.00000 26 -23.0785 2.00000 27 -22.1394 2.00000 28 -22.1357 2.00000 29 -21.8621 2.00000 30 -21.8484 2.00000 31 -21.5643 2.00000 32 -21.5261 2.00000 33 -21.2454 2.00000 34 -21.1841 2.00000 35 -20.3522 2.00000 36 -20.3334 2.00000 37 -20.3186 2.00000 38 -20.3091 2.00000 39 -20.1357 2.00000 40 -20.0909 2.00000 41 -14.5493 2.00000 42 -14.4857 2.00000 43 -14.1599 2.00000 44 -14.1501 2.00000 45 -13.5962 2.00000 46 -13.3903 2.00000 47 -13.3355 2.00000 48 -13.3123 2.00000 49 -13.1317 2.00000 50 -13.0446 2.00000 51 -12.8617 2.00000 52 -12.8370 2.00000 53 -12.5024 2.00000 54 -12.4358 2.00000 55 -11.7055 2.00000 56 -11.5942 2.00000 57 -11.5312 2.00000 58 -11.5038 2.00000 59 -11.4342 2.00000 60 -11.2764 2.00000 61 -11.1993 2.00000 62 -11.1722 2.00000 63 -10.9965 2.00000 64 -10.9654 2.00000 65 -10.8307 2.00000 66 -10.7268 2.00000 67 -10.7218 2.00000 68 -10.5958 2.00000 69 -10.5691 2.00000 70 -10.4583 2.00000 71 -10.0912 2.00000 72 -10.0779 2.00000 73 -10.0040 2.00000 74 -9.9666 2.00000 75 -9.9395 2.00000 76 -9.9241 2.00000 77 -9.8635 2.00000 78 -9.7694 2.00000 79 -9.7158 2.00000 80 -9.6217 2.00000 81 -9.5763 2.00000 82 -9.5511 2.00000 83 -9.4330 2.00000 84 -9.3767 2.00000 85 -9.0447 2.00000 86 -9.0394 2.00000 87 -8.6023 2.00000 88 -8.5360 2.00000 89 -8.4273 2.00000 90 -8.4166 2.00000 91 -8.4076 2.00000 92 -8.3453 2.00000 93 -8.2192 2.00000 94 -8.1662 2.00000 95 -8.1348 2.00000 96 -8.0762 2.00000 97 -8.0280 2.00000 98 -8.0169 2.00000 99 -7.9777 2.00000 100 -7.9164 2.00000 101 -7.8351 2.00000 102 -7.7845 2.00000 103 -7.7245 2.00000 104 -7.7219 2.00000 105 -7.6615 2.00000 106 -7.6549 2.00000 107 -7.6027 2.00000 108 -7.5998 2.00000 109 -7.5586 2.00000 110 -7.5478 2.00000 111 -7.4777 2.00000 112 -7.4746 2.00000 113 -7.3969 2.00000 114 -7.3881 2.00000 115 -7.1182 2.00000 116 -7.0314 2.00000 117 -6.8881 2.00000 118 -6.7880 2.00000 119 -6.7145 2.00000 120 -6.7005 2.00000 121 -6.6599 2.00000 122 -6.5747 2.00000 123 -6.4550 2.00000 124 -6.3081 2.00000 125 -6.2266 2.00000 126 -6.1817 2.00000 127 -6.1498 2.00000 128 -6.0998 2.00000 129 -5.9169 2.00000 130 -5.9104 2.00000 131 -5.8754 2.00000 132 -5.8635 2.00000 133 -5.5975 2.00000 134 -5.4794 2.00000 135 -5.2015 2.00000 136 -5.1805 2.00000 137 -4.9845 2.00000 138 -4.9405 2.00000 139 -4.8253 2.00000 140 -4.7780 2.00000 141 -4.5064 2.00000 142 -4.4860 2.00000 143 -4.3889 2.00000 144 -4.3260 2.00000 145 -4.2455 2.00000 146 -4.2318 2.00000 147 -3.9582 2.00000 148 -3.9358 2.00000 149 -3.8269 2.00000 150 -3.7845 2.00000 151 -3.7577 2.00000 152 -3.7141 2.00000 153 -3.4339 2.00000 154 -3.4270 2.00000 155 -2.5053 2.00000 156 -2.4445 2.00000 157 -2.2104 2.00000 158 -2.1694 2.00000 159 -1.9383 1.91659 160 -1.9318 1.87834 161 -1.2022 0.00000 162 -1.1993 0.00000 163 -0.2203 0.00000 164 -0.0284 0.00000 165 0.7241 0.00000 166 0.8589 0.00000 167 1.2043 0.00000 168 1.6198 0.00000 169 1.6936 0.00000 170 1.7464 0.00000 171 1.9135 0.00000 172 1.9577 0.00000 173 2.4600 0.00000 174 2.5315 0.00000 175 2.5824 0.00000 176 2.6998 0.00000 177 2.7368 0.00000 178 2.8224 0.00000 179 2.9465 0.00000 180 2.9913 0.00000 181 3.2040 0.00000 182 3.2408 0.00000 183 3.2761 0.00000 184 3.2948 0.00000 185 3.3647 0.00000 186 3.3705 0.00000 187 3.5193 0.00000 188 3.5642 0.00000 189 3.6558 0.00000 190 3.7351 0.00000 191 3.8615 0.00000 192 3.8819 0.00000 193 3.9770 0.00000 194 4.0713 0.00000 195 4.2247 0.00000 196 4.2630 0.00000 197 4.3446 0.00000 198 4.3874 0.00000 199 4.4581 0.00000 200 4.5267 0.00000 201 4.6876 0.00000 202 4.7175 0.00000 203 4.8434 0.00000 204 4.8600 0.00000 205 4.9191 0.00000 206 4.9653 0.00000 207 5.0718 0.00000 208 5.1002 0.00000 209 5.1812 0.00000 210 5.2043 0.00000 211 5.3066 0.00000 212 5.3575 0.00000 213 5.4455 0.00000 214 5.4886 0.00000 215 5.5242 0.00000 216 5.5813 0.00000 217 5.5959 0.00000 218 5.6321 0.00000 219 5.6872 0.00000 220 5.7504 0.00000 221 5.7580 0.00000 222 5.8466 0.00000 223 5.8611 0.00000 224 5.9616 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.011 -0.008 0.001 0.023 -0.017 0.000 0.000 6.916 0.001 -0.000 10.349 0.001 -0.000 0.002 0.011 0.001 6.917 0.001 0.001 10.350 0.001 -0.002 -0.008 -0.000 0.001 6.916 -0.000 0.001 10.349 0.000 0.001 10.349 0.001 -0.000 14.567 0.001 -0.001 0.006 0.023 0.001 10.350 0.001 0.001 14.569 0.002 -0.004 -0.017 -0.000 0.001 10.349 -0.001 0.002 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.000 -0.041 0.028 -0.000 0.005 -0.004 0.007 0.006 -0.007 -0.016 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.000 -0.000 0.096 0.002 0.003 -0.010 -0.000 -0.000 -0.001 0.001 0.002 0.000 -0.008 -0.041 0.001 0.002 0.099 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.010 0.028 -0.002 0.003 -0.009 0.113 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.018 0.007 0.002 0.009 0.012 0.006 -0.000 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.007 0.013 0.003 0.004 0.011 -0.007 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.016 0.001 0.000 0.021 -0.018 -0.000 -0.002 0.002 0.009 0.004 -0.012 0.041 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289532 Edisp (eV): -5.15511 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78229.26816 78146.15578-84779.05364 -192.41971 620.82839 72.63812 Hartree 82970.77785 83130.78865-77231.58980 -64.50974 295.98416 64.18090 E(xc) -1468.93763 -1470.47072 -1471.96836 -0.69293 1.71168 0.04885 Local ************************157682.71580 223.57815 -837.18552 -139.89967 n-local -843.68895 -838.40779 -852.86930 -1.79733 2.61768 0.73094 augment 205.00297 212.99744 217.51714 2.15349 -5.27325 0.32627 Kinetic 6037.67169 6140.15644 6222.53276 33.01101 -78.46951 3.39489 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71234 -6.85842 -5.83955 0.02936 0.13356 -0.04116 ------------------------------------------------------------------------------------- Total 1.62725 -4.41198 -5.81631 -0.64770 0.34719 1.37914 in kB 1.40465 -3.80843 -5.02065 -0.55910 0.29969 1.19048 external pressure = -2.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.481E+01 -.274E+01 0.149E+03 -.388E+01 0.270E+01 -.150E+03 -.998E+00 -.278E-01 0.138E+01 -.196E-03 -.749E-03 -.631E-02 0.481E+01 -.274E+01 0.149E+03 -.388E+01 0.270E+01 -.150E+03 -.998E+00 -.278E-01 0.138E+01 -.277E-03 -.131E-03 -.627E-02 0.400E+01 -.388E+01 -.277E+03 -.407E+01 0.328E+01 0.275E+03 0.721E-01 0.609E+00 0.127E+01 0.367E-03 -.961E-04 -.614E-02 0.400E+01 -.388E+01 -.277E+03 -.407E+01 0.328E+01 0.275E+03 0.721E-01 0.609E+00 0.127E+01 0.367E-03 -.812E-04 -.614E-02 -.983E+00 -.111E+02 -.284E+03 0.517E+00 0.132E+02 0.279E+03 0.410E+00 -.205E+01 0.502E+01 -.345E-03 -.253E-03 -.234E-01 0.335E+01 0.856E+01 0.988E+03 -.473E+01 -.105E+02 -.994E+03 0.142E+01 0.197E+01 0.607E+01 -.577E-03 -.562E-03 -.101E-01 -.983E+00 -.111E+02 -.284E+03 0.517E+00 0.132E+02 0.279E+03 0.410E+00 -.205E+01 0.502E+01 -.324E-03 -.134E-03 -.233E-01 0.335E+01 0.856E+01 0.988E+03 -.473E+01 -.105E+02 -.994E+03 0.142E+01 0.197E+01 0.607E+01 -.342E-03 -.400E-03 -.121E-01 -.183E+03 0.110E+03 -.192E+03 0.218E+03 -.132E+03 0.182E+03 -.351E+02 0.218E+02 0.944E+01 0.991E-04 0.891E-03 -.242E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.308E+02 -.306E+02 0.139E+02 0.687E-02 -.895E-02 -.281E-02 -.183E+03 0.110E+03 -.192E+03 0.218E+03 -.132E+03 0.182E+03 -.351E+02 0.218E+02 0.944E+01 0.116E-03 0.847E-03 -.243E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.308E+02 -.306E+02 0.139E+02 0.526E-02 -.606E-02 -.232E-02 -.230E+02 -.826E+02 -.839E+03 0.255E+02 0.932E+02 0.873E+03 -.252E+01 -.105E+02 -.334E+02 0.446E-03 0.562E-03 -.227E-01 0.132E+01 0.215E+03 0.127E+04 -.191E+01 -.253E+03 -.131E+04 0.589E+00 0.378E+02 0.378E+02 0.672E-03 0.645E-02 0.104E-01 -.230E+02 -.826E+02 -.839E+03 0.255E+02 0.932E+02 0.873E+03 -.252E+01 -.105E+02 -.334E+02 0.447E-03 0.625E-03 -.227E-01 0.132E+01 0.215E+03 0.127E+04 -.191E+01 -.253E+03 -.131E+04 0.589E+00 0.378E+02 0.378E+02 0.100E-02 0.100E-01 0.120E-01 -.375E+01 -.199E+03 0.596E+02 0.438E+01 0.238E+03 -.910E+02 -.646E+00 -.390E+02 0.315E+02 -.460E-03 -.567E-03 -.237E-01 0.526E+02 0.113E+03 0.501E+03 -.583E+02 -.127E+03 -.471E+03 0.566E+01 0.138E+02 -.302E+02 0.944E-03 0.333E-02 -.212E-01 -.375E+01 -.199E+03 0.596E+02 0.438E+01 0.238E+03 -.910E+02 -.646E+00 -.390E+02 0.315E+02 -.414E-03 -.247E-03 -.237E-01 0.526E+02 0.113E+03 0.501E+03 -.583E+02 -.127E+03 -.471E+03 0.566E+01 0.138E+02 -.302E+02 0.115E-02 0.523E-02 -.236E-01 0.177E+03 0.135E+03 -.222E+03 -.209E+03 -.162E+03 0.215E+03 0.325E+02 0.263E+02 0.735E+01 -.238E-03 0.748E-03 -.231E-01 -.250E+03 -.909E+02 0.102E+04 0.286E+03 0.109E+03 -.103E+04 -.360E+02 -.181E+02 0.603E+01 -.714E-02 -.355E-02 -.501E-02 0.177E+03 0.135E+03 -.222E+03 -.209E+03 -.162E+03 0.215E+03 0.325E+02 0.263E+02 0.735E+01 -.196E-03 0.782E-03 -.229E-01 -.250E+03 -.909E+02 0.102E+04 0.286E+03 0.109E+03 -.103E+04 -.360E+02 -.181E+02 0.603E+01 -.813E-02 -.508E-02 -.537E-02 -.242E+02 -.225E+02 0.238E+03 0.168E+02 0.245E+02 -.277E+03 0.742E+01 -.192E+01 0.393E+02 -.343E-03 -.716E-03 -.220E-01 0.254E+02 0.345E+02 0.570E+03 -.176E+02 -.438E+02 -.543E+03 -.784E+01 0.928E+01 -.270E+02 0.297E-02 -.122E-02 -.182E-01 -.242E+02 -.225E+02 0.238E+03 0.168E+02 0.245E+02 -.277E+03 0.742E+01 -.192E+01 0.393E+02 -.132E-03 -.273E-04 -.224E-01 0.254E+02 0.345E+02 0.570E+03 -.176E+02 -.438E+02 -.543E+03 -.784E+01 0.928E+01 -.270E+02 0.184E-02 0.129E-02 -.176E-01 -.287E+02 0.383E+02 0.671E+02 0.667E+02 -.569E+02 -.593E+02 -.380E+02 0.186E+02 -.777E+01 -.610E-03 0.126E-03 -.234E-01 0.561E+02 -.542E+02 0.791E+03 -.823E+02 0.677E+02 -.784E+03 0.262E+02 -.134E+02 -.695E+01 0.137E-02 -.550E-03 -.124E-01 -.287E+02 0.383E+02 0.671E+02 0.667E+02 -.569E+02 -.593E+02 -.380E+02 0.186E+02 -.777E+01 -.481E-03 -.469E-03 -.233E-01 0.561E+02 -.542E+02 0.791E+03 -.823E+02 0.677E+02 -.784E+03 0.262E+02 -.134E+02 -.695E+01 0.357E-03 -.413E-02 -.120E-01 0.391E+02 -.210E+02 0.203E+03 -.585E+02 0.391E+02 -.176E+03 0.194E+02 -.180E+02 -.270E+02 -.179E-02 -.609E-03 -.224E-01 -.478E+02 -.884E+01 0.493E+03 0.328E+02 -.641E+01 -.468E+03 0.149E+02 0.153E+02 -.250E+02 -.206E-02 -.605E-03 -.188E-01 0.391E+02 -.210E+02 0.203E+03 -.585E+02 0.391E+02 -.176E+03 0.194E+02 -.180E+02 -.270E+02 -.173E-02 0.914E-04 -.209E-01 -.478E+02 -.884E+01 0.493E+03 0.328E+02 -.641E+01 -.468E+03 0.149E+02 0.153E+02 -.250E+02 -.318E-02 -.546E-03 -.209E-01 0.886E+01 0.169E+01 -.746E+03 -.269E+02 -.270E-01 0.773E+03 0.181E+02 -.168E+01 -.270E+02 0.869E-04 0.239E-03 -.225E-01 0.331E+01 -.770E+00 -.107E+04 -.175E+02 0.262E+02 0.109E+04 0.143E+02 -.255E+02 -.238E+02 0.128E-03 0.415E-03 -.168E-01 0.886E+01 0.169E+01 -.746E+03 -.269E+02 -.270E-01 0.773E+03 0.181E+02 -.168E+01 -.270E+02 0.866E-04 0.281E-03 -.225E-01 0.331E+01 -.770E+00 -.107E+04 -.175E+02 0.262E+02 0.109E+04 0.143E+02 -.255E+02 -.238E+02 0.128E-03 0.442E-03 -.168E-01 0.139E+01 -.775E+01 -.793E+03 0.135E+02 0.999E+01 0.822E+03 -.149E+02 -.219E+01 -.285E+02 0.171E-03 -.808E-04 -.218E-01 -.298E+02 0.963E+01 -.105E+04 0.662E+02 0.159E+01 0.106E+04 -.363E+02 -.111E+02 -.501E+01 0.195E-02 -.445E-03 -.162E-01 0.139E+01 -.775E+01 -.793E+03 0.135E+02 0.999E+01 0.822E+03 -.149E+02 -.219E+01 -.285E+02 0.169E-03 -.124E-03 -.217E-01 -.298E+02 0.963E+01 -.105E+04 0.662E+02 0.159E+01 0.106E+04 -.363E+02 -.111E+02 -.501E+01 0.195E-02 -.456E-03 -.162E-01 0.105E+00 -.459E+02 -.108E+04 0.547E+01 0.601E+02 0.104E+04 -.554E+01 -.142E+02 0.392E+02 0.425E-02 -.123E-04 -.110E-01 0.970E+01 0.469E+00 -.450E+03 -.109E+02 0.435E+01 0.478E+03 0.118E+01 -.482E+01 -.290E+02 -.283E-03 0.475E-03 -.245E-01 0.105E+00 -.459E+02 -.108E+04 0.547E+01 0.601E+02 0.104E+04 -.554E+01 -.142E+02 0.392E+02 0.425E-02 -.241E-04 -.110E-01 0.970E+01 0.469E+00 -.450E+03 -.109E+02 0.435E+01 0.478E+03 0.118E+01 -.482E+01 -.290E+02 -.267E-03 0.393E-03 -.246E-01 0.127E+02 -.445E+02 -.278E+02 -.151E+02 0.499E+02 0.335E+02 0.242E+01 -.541E+01 -.572E+01 0.189E-06 0.108E-03 -.360E-02 0.388E+01 0.193E+02 0.173E+03 -.202E+01 -.225E+02 -.178E+03 -.180E+01 0.323E+01 0.510E+01 0.113E-02 -.758E-03 -.274E-02 0.127E+02 -.445E+02 -.278E+02 -.151E+02 0.499E+02 0.335E+02 0.242E+01 -.541E+01 -.572E+01 0.144E-04 0.150E-03 -.367E-02 0.388E+01 0.193E+02 0.173E+03 -.202E+01 -.225E+02 -.178E+03 -.180E+01 0.323E+01 0.510E+01 0.734E-03 -.182E-03 -.249E-02 -.453E+02 0.355E+02 -.202E+01 0.507E+02 -.405E+02 0.549E+01 -.541E+01 0.506E+01 -.348E+01 0.516E-04 -.932E-04 -.365E-02 0.381E+02 -.202E+02 0.123E+03 -.431E+02 0.250E+02 -.125E+03 0.494E+01 -.477E+01 0.174E+01 0.218E-03 0.662E-04 -.280E-02 -.453E+02 0.355E+02 -.202E+01 0.507E+02 -.405E+02 0.549E+01 -.541E+01 0.506E+01 -.348E+01 0.853E-04 0.183E-04 -.368E-02 0.381E+02 -.202E+02 0.123E+03 -.431E+02 0.250E+02 -.125E+03 0.494E+01 -.477E+01 0.174E+01 0.230E-04 0.680E-03 -.303E-02 0.618E+02 0.330E+02 0.584E+02 -.685E+02 -.367E+02 -.620E+02 0.664E+01 0.360E+01 0.361E+01 0.218E-03 0.173E-03 -.358E-02 -.369E+02 -.178E+02 0.114E+03 0.433E+02 0.210E+02 -.113E+03 -.635E+01 -.321E+01 -.872E+00 0.771E-03 0.611E-03 -.270E-02 0.618E+02 0.330E+02 0.584E+02 -.685E+02 -.367E+02 -.620E+02 0.664E+01 0.360E+01 0.361E+01 0.252E-03 0.293E-04 -.357E-02 -.369E+02 -.178E+02 0.114E+03 0.433E+02 0.210E+02 -.113E+03 -.635E+01 -.321E+01 -.872E+00 0.442E-03 0.532E-04 -.246E-02 0.260E+02 -.591E+02 -.122E+02 -.283E+02 0.666E+02 0.148E+02 0.231E+01 -.748E+01 -.261E+01 -.145E-04 -.113E-03 -.392E-02 -.117E+02 0.307E+02 0.195E+03 0.126E+02 -.369E+02 -.200E+03 -.895E+00 0.614E+01 0.470E+01 -.472E-04 -.786E-03 -.150E-02 0.260E+02 -.591E+02 -.122E+02 -.283E+02 0.666E+02 0.148E+02 0.231E+01 -.748E+01 -.261E+01 0.642E-05 -.176E-03 -.386E-02 -.117E+02 0.307E+02 0.195E+03 0.126E+02 -.369E+02 -.200E+03 -.895E+00 0.614E+01 0.470E+01 -.303E-03 -.176E-02 -.155E-02 -.669E+02 -.948E+00 0.599E+02 0.744E+02 0.161E+00 -.616E+02 -.760E+01 0.756E+00 0.167E+01 -.237E-03 -.156E-03 -.374E-02 -.148E+01 -.246E+01 0.156E+03 -.137E+01 0.291E+01 -.161E+03 0.287E+01 -.422E+00 0.455E+01 -.103E-02 0.879E-04 -.299E-02 -.669E+02 -.948E+00 0.599E+02 0.744E+02 0.161E+00 -.616E+02 -.760E+01 0.756E+00 0.167E+01 -.160E-03 -.412E-04 -.345E-02 -.148E+01 -.246E+01 0.156E+03 -.137E+01 0.291E+01 -.161E+03 0.287E+01 -.422E+00 0.455E+01 -.141E-02 0.126E-03 -.347E-02 0.323E+02 0.370E+02 0.832E+02 -.350E+02 -.417E+02 -.872E+02 0.277E+01 0.474E+01 0.405E+01 -.495E-04 -.951E-04 -.402E-02 -.601E+02 -.400E+02 0.107E+03 0.667E+02 0.443E+02 -.109E+03 -.669E+01 -.429E+01 0.131E+01 0.330E-04 0.763E-04 -.278E-02 0.323E+02 0.370E+02 0.832E+02 -.350E+02 -.417E+02 -.872E+02 0.277E+01 0.474E+01 0.405E+01 -.821E-04 -.397E-04 -.361E-02 -.601E+02 -.400E+02 0.107E+03 0.667E+02 0.443E+02 -.109E+03 -.669E+01 -.429E+01 0.131E+01 0.442E-05 -.986E-05 -.300E-02 0.360E+01 -.176E+02 -.476E+02 -.476E+01 0.216E+02 0.424E+02 0.114E+01 -.403E+01 0.520E+01 0.884E-04 -.183E-03 -.360E-02 0.170E+02 0.745E+02 -.168E+03 -.183E+02 -.825E+02 0.167E+03 0.127E+01 0.799E+01 0.633E+00 -.255E-04 0.464E-03 -.256E-02 0.360E+01 -.176E+02 -.476E+02 -.476E+01 0.216E+02 0.424E+02 0.114E+01 -.403E+01 0.520E+01 0.891E-04 -.176E-03 -.361E-02 0.170E+02 0.745E+02 -.168E+03 -.183E+02 -.825E+02 0.167E+03 0.127E+01 0.799E+01 0.633E+00 -.252E-04 0.464E-03 -.255E-02 -.513E+02 0.176E+02 -.973E+02 0.575E+02 -.217E+02 0.956E+02 -.621E+01 0.402E+01 0.169E+01 -.175E-03 0.113E-03 -.358E-02 -.476E+02 -.648E+01 -.134E+03 0.533E+02 0.770E+01 0.130E+03 -.574E+01 -.121E+01 0.398E+01 -.243E-03 -.258E-04 -.282E-02 -.513E+02 0.176E+02 -.973E+02 0.575E+02 -.217E+02 0.956E+02 -.621E+01 0.402E+01 0.169E+01 -.175E-03 0.124E-03 -.359E-02 -.476E+02 -.648E+01 -.134E+03 0.533E+02 0.770E+01 0.130E+03 -.574E+01 -.121E+01 0.398E+01 -.243E-03 -.210E-04 -.282E-02 0.410E+02 0.191E+02 -.114E+03 -.466E+02 -.232E+02 0.112E+03 0.550E+01 0.410E+01 0.127E+01 -.392E-03 -.250E-03 -.372E-02 0.700E+02 -.227E+02 -.219E+03 -.771E+02 0.249E+02 0.222E+03 0.710E+01 -.222E+01 -.373E+01 -.614E-03 0.430E-04 -.140E-02 0.410E+02 0.191E+02 -.114E+03 -.466E+02 -.232E+02 0.112E+03 0.550E+01 0.410E+01 0.127E+01 -.393E-03 -.260E-03 -.372E-02 0.700E+02 -.227E+02 -.219E+03 -.771E+02 0.249E+02 0.222E+03 0.710E+01 -.222E+01 -.373E+01 -.614E-03 0.413E-04 -.140E-02 -.135E+00 -.251E+02 -.483E+02 0.104E+01 0.297E+02 0.426E+02 -.814E+00 -.453E+01 0.577E+01 0.217E-04 0.326E-03 -.414E-02 0.610E+01 0.498E+02 -.129E+03 -.785E+01 -.558E+02 0.125E+03 0.167E+01 0.599E+01 0.410E+01 -.234E-05 -.345E-03 -.314E-02 -.135E+00 -.251E+02 -.483E+02 0.104E+01 0.297E+02 0.426E+02 -.814E+00 -.453E+01 0.577E+01 0.226E-04 0.318E-03 -.413E-02 0.610E+01 0.498E+02 -.129E+03 -.785E+01 -.558E+02 0.125E+03 0.167E+01 0.599E+01 0.410E+01 -.213E-05 -.345E-03 -.314E-02 0.703E+02 -.145E+02 -.229E+03 -.771E+02 0.157E+02 0.234E+03 0.681E+01 -.117E+01 -.462E+01 -.604E-03 0.218E-03 0.443E-03 0.366E+02 0.154E+01 0.774E+00 -.427E+02 -.194E+01 -.581E+01 0.616E+01 0.442E+00 0.512E+01 0.847E-05 -.545E-06 -.404E-02 0.703E+02 -.145E+02 -.229E+03 -.771E+02 0.157E+02 0.234E+03 0.681E+01 -.117E+01 -.462E+01 -.604E-03 0.217E-03 0.443E-03 0.366E+02 0.154E+01 0.774E+00 -.427E+02 -.194E+01 -.581E+01 0.616E+01 0.442E+00 0.512E+01 0.132E-04 -.199E-04 -.407E-02 -.599E+02 0.292E+02 -.233E+03 0.659E+02 -.326E+02 0.238E+03 -.592E+01 0.340E+01 -.476E+01 0.837E-03 -.209E-03 0.217E-03 -.318E+02 0.144E+02 -.173E+02 0.381E+02 -.163E+02 0.137E+02 -.625E+01 0.192E+01 0.362E+01 0.427E-04 -.242E-04 -.406E-02 -.599E+02 0.292E+02 -.233E+03 0.659E+02 -.326E+02 0.238E+03 -.592E+01 0.340E+01 -.476E+01 0.837E-03 -.208E-03 0.217E-03 -.318E+02 0.144E+02 -.173E+02 0.381E+02 -.163E+02 0.137E+02 -.625E+01 0.192E+01 0.362E+01 0.424E-04 -.993E-05 -.403E-02 ----------------------------------------------------------------------------------------------- 0.138E+02 0.702E+02 0.811E+02 -.256E-12 -.750E-12 0.171E-11 -.138E+02 -.702E+02 -.802E+02 0.647E-02 -.542E-02 -.919E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07446 -0.08641 15.09678 -0.047252 -0.065034 0.031180 3.53078 4.86388 15.09678 -0.047252 -0.065034 0.031180 6.82468 9.11009 21.18089 0.005367 -0.014401 0.035220 3.21945 4.15979 21.18089 0.005367 -0.014401 0.035220 3.15868 8.10767 18.84566 -0.049066 -0.016517 -0.037901 3.86135 1.66722 12.56136 0.039611 -0.008520 -0.076883 6.76391 3.15738 18.84566 -0.049066 -0.016517 -0.037901 0.25611 6.61751 12.56136 0.039611 -0.008520 -0.076883 0.78279 2.32896 18.65858 0.004592 0.006252 0.138431 6.43539 7.66144 12.37164 -0.010104 -0.032170 0.039076 4.38803 7.27926 18.65858 0.004592 0.006252 0.138431 2.83015 2.71114 12.37164 -0.010104 -0.032170 0.039076 3.18173 8.65765 20.29377 -0.014656 0.039078 0.000659 3.84246 0.62577 11.55911 -0.001642 0.052421 0.114361 6.78697 3.70735 20.29377 -0.014656 0.039078 0.000659 0.23723 5.57606 11.55911 -0.001642 0.052421 0.114361 3.12004 9.22984 17.93196 -0.015032 0.005598 -0.002243 3.61656 1.02431 13.97364 -0.002513 -0.013034 -0.039008 6.72527 4.27954 17.93196 -0.015032 0.005598 -0.002243 0.01132 5.97461 13.97364 -0.002513 -0.013034 -0.039008 1.97546 7.20363 18.75236 -0.033613 -0.076327 0.089217 5.21497 2.33288 12.67546 0.000505 0.016416 0.000585 5.58069 2.25334 18.75236 -0.033613 -0.076327 0.089217 1.60973 7.28318 12.67546 0.000505 0.016416 0.000585 1.38355 0.76644 16.35586 -0.007835 0.016318 0.004573 5.39559 8.95393 14.32572 -0.020743 -0.037718 0.040163 4.98879 5.71674 16.35586 -0.007835 0.016318 0.004573 1.79036 4.00363 14.32572 -0.020743 -0.037718 0.040163 2.24185 4.92347 16.90985 -0.006454 0.034799 0.014943 4.85501 4.83448 13.63380 -0.001676 -0.012943 0.013148 5.84709 -0.02682 16.90985 -0.006454 0.034799 0.014943 1.24977 9.78477 13.63380 -0.001676 -0.012943 0.013148 0.55459 7.85158 15.76959 0.019668 0.049711 0.009417 6.63777 1.94893 14.73030 0.016929 -0.001759 -0.053422 4.15982 2.90128 15.76959 0.019668 0.049711 0.009417 3.03253 6.89922 14.73030 0.016929 -0.001759 -0.053422 1.13512 0.59528 20.57719 0.032013 -0.026355 0.038298 1.21801 7.98731 21.94941 0.128257 -0.010670 -0.017336 4.74035 5.54557 20.57719 0.032013 -0.026355 0.038298 4.82325 3.03701 21.94941 0.128257 -0.010670 -0.017336 1.60120 5.35521 20.72176 -0.047904 0.045720 0.008809 1.95660 2.70082 22.13561 0.061015 0.099439 0.011634 5.20644 0.40492 20.72176 -0.047904 0.045720 0.008809 5.56184 7.65112 22.13561 0.061015 0.099439 0.011634 3.26800 5.19058 23.11446 0.047656 -0.005991 -0.001138 3.22245 3.10389 19.47453 -0.031672 0.009979 -0.046024 6.87324 0.24028 23.11446 0.047656 -0.005991 -0.001138 6.82769 8.05418 19.47453 -0.031672 0.009979 -0.046024 1.10448 1.39291 17.05064 -0.014936 0.009936 -0.019381 5.69442 8.43393 13.48917 0.062393 0.046403 0.026433 4.70972 6.34321 17.05064 -0.014936 0.009936 -0.019381 2.08919 3.48363 13.48917 0.062393 0.046403 0.026433 2.02388 0.16936 16.79375 0.000548 -0.011290 -0.026979 4.69929 9.63502 14.06593 0.036366 0.048457 -0.044050 5.62912 5.11966 16.79375 0.000548 -0.011290 -0.026979 1.09406 4.68473 14.06593 0.036366 0.048457 -0.044050 1.45310 4.52523 16.49525 -0.082776 -0.055824 -0.010978 5.75089 5.26933 13.75157 -0.017304 0.023907 -0.002930 5.05834 9.47553 16.49525 -0.082776 -0.055824 -0.010978 2.14565 0.31903 13.75157 -0.017304 0.023907 -0.002930 1.94867 5.80716 17.21030 0.011511 -0.001704 -0.053901 4.98390 4.04807 13.04590 -0.012758 -0.085436 -0.028466 5.55390 0.85687 17.21030 0.011511 -0.001704 -0.053901 1.37866 8.99837 13.04590 -0.012758 -0.085436 -0.028466 1.51571 7.75249 15.55123 -0.093103 -0.006552 -0.021941 6.07795 2.04683 13.84369 0.014840 0.006495 0.038742 5.12094 2.80219 15.55123 -0.093103 -0.006552 -0.021941 2.47272 6.99713 13.84369 0.014840 0.006495 0.038742 0.16200 7.14538 15.15090 0.074186 -0.005227 -0.000422 0.24238 2.47356 14.56135 -0.032762 -0.016521 0.036429 3.76723 2.19508 15.15090 0.074186 -0.005227 -0.000422 3.84762 7.42385 14.56135 -0.032762 -0.016521 0.036429 0.96951 1.20683 19.77959 -0.027044 -0.008427 -0.051918 1.07026 7.02046 21.86339 0.018954 -0.008079 -0.086043 4.57475 6.15713 19.77959 -0.027044 -0.008427 -0.051918 4.67550 2.07017 21.86339 0.018954 -0.008079 -0.086043 1.94800 0.06872 20.34523 -0.020751 -0.046483 -0.011158 2.02985 8.14642 21.37162 -0.063279 0.002696 0.030462 5.55324 5.01901 20.34523 -0.020751 -0.046483 -0.011158 5.63508 3.19613 21.37162 -0.063279 0.002696 0.030462 0.80652 4.76507 20.52025 0.012894 -0.010945 -0.007923 1.11966 2.95483 22.56318 0.032694 0.003659 -0.035363 4.41175 -0.18522 20.52025 0.012894 -0.010945 -0.007923 4.72490 7.90513 22.56318 0.032694 0.003659 -0.035363 1.70454 5.96534 19.93334 0.106543 0.024038 -0.002100 1.71351 1.90171 21.58709 -0.073620 -0.047348 -0.101120 5.30977 1.01505 19.93334 0.106543 0.024038 -0.002100 5.31874 6.85201 21.58709 -0.073620 -0.047348 -0.101120 2.47822 5.31249 23.67292 -0.007544 0.026667 -0.043473 2.46996 3.04772 18.84016 -0.004909 0.062131 0.097489 6.08345 0.36219 23.67292 -0.007544 0.026667 -0.043473 6.07519 7.99802 18.84016 -0.004909 0.062131 0.097489 0.33871 -0.15968 23.69410 0.018433 -0.059171 -0.034653 0.45073 7.79888 18.99066 -0.004029 0.054327 0.037479 3.94395 4.79062 23.69410 0.018433 -0.059171 -0.034653 4.05596 2.84858 18.99066 -0.004029 0.054327 0.037479 ----------------------------------------------------------------------------------- total drift: -0.000687 -0.001452 -0.005788 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3913287310 eV energy without entropy= -504.3713577814 energy(sigma->0) = -504.38134326 d Force = 0.1129377E-01[ 0.814E-02, 0.145E-01] d Energy = 0.1134019E-01-0.464E-04 d Force =-0.2354436E+02[-0.235E+02,-0.236E+02] d Ewald =-0.2354437E+02 0.323E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011340 1 .order -0.011294 -0.014451 -0.008137 (g-gl).g = 0.493E-01 g.g = 0.514E-01 gl.gl = 0.595E-01 g(Force) = 0.514E-01 g(Stress)= 0.000E+00 ortho =-0.242E-03 gamma = 0.82853 trial = 0.28249 opt step = 0.61469 (harmonic = 0.64658) maximal distance =0.01695635 next E = -504.396189 (d E = -0.01620) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5546825E-02 (-0.5708039E+00) number of electron 319.9999998 magnetization augmentation part 24.2721805 magnetization free energy = -0.499230669337E+03 energy without entropy= -0.499211748014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1236321E-01 (-0.1184972E-01) number of electron 319.9999998 magnetization augmentation part 24.2456588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7680 0.7680 free energy = -0.499243032549E+03 energy without entropy= -0.499221463490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4714695E-02 (-0.1001895E-02) number of electron 319.9999998 magnetization augmentation part 24.3087304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 1.0589 0.2488 free energy = -0.499247747245E+03 energy without entropy= -0.499239931396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7403800E-02 (-0.3271712E-03) number of electron 319.9999998 magnetization augmentation part 24.2594534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 1.5824 0.9530 0.2202 free energy = -0.499240343445E+03 energy without entropy= -0.499219550263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2496512E-02 (-0.2448130E-02) number of electron 319.9999998 magnetization augmentation part 24.2644591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 2.0103 0.9788 0.2218 0.1846 free energy = -0.499242839957E+03 energy without entropy= -0.499224220958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2566022E-02 (-0.8118241E-03) number of electron 319.9999998 magnetization augmentation part 24.2723979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 2.2371 0.9042 0.9042 0.2041 0.2041 free energy = -0.499240273935E+03 energy without entropy= -0.499221617566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1203214E-03 (-0.2132040E-04) number of electron 319.9999998 magnetization augmentation part 24.2653504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 2.3573 1.1859 1.1859 0.7875 0.2036 0.2036 free energy = -0.499240153614E+03 energy without entropy= -0.499220168479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1565211E-05 (-0.7575265E-05) number of electron 319.9999998 magnetization augmentation part 24.2653504 magnetization free energy = -0.499240152048E+03 energy without entropy= -0.499220367189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5273 2 -41.5273 3 -44.6426 4 -44.6426 5 -99.8670 6 -96.0555 7 -99.8670 8 -96.0562 9 -79.6243 10 -75.7642 11 -79.6243 12 -75.7629 13 -79.8302 14 -75.3953 15 -79.8302 16 -75.3968 17 -79.1883 18 -76.2075 19 -79.1883 20 -76.2076 21 -79.5954 22 -75.9707 23 -79.5954 24 -75.9719 25 -78.3404 26 -77.0814 27 -78.3404 28 -77.0814 29 -78.7188 30 -76.5542 31 -78.7188 32 -76.5544 33 -77.4140 34 -77.4134 35 -77.4141 36 -77.4134 37 -80.6387 38 -80.6803 39 -80.6387 40 -80.6803 41 -80.5259 42 -80.8733 43 -80.5259 44 -80.8733 45 -81.6886 46 -79.8384 47 -81.6886 48 -79.8384 49 -42.2350 50 -39.6629 51 -42.2350 52 -39.6630 53 -42.0741 54 -40.1745 55 -42.0741 56 -40.1746 57 -42.4761 58 -39.7618 59 -42.4761 60 -39.7618 61 -42.5010 62 -39.8550 63 -42.5010 64 -39.8551 65 -41.0666 66 -39.6486 67 -41.0667 68 -39.6485 69 -40.2845 70 -41.1767 71 -40.2846 72 -41.1766 73 -43.3696 74 -44.3953 75 -43.3696 76 -44.3953 77 -44.0034 78 -43.7511 79 -44.0034 80 -43.7511 81 -43.5062 82 -44.9219 83 -43.5062 84 -44.9219 85 -43.6794 86 -43.9182 87 -43.6794 88 -43.9182 89 -45.5207 90 -43.2450 91 -45.5207 92 -43.2450 93 -45.3939 94 -43.0242 95 -45.3939 96 -43.0242 E-fermi : -1.8753 XC(G=0): -4.3545 alpha+bet : -3.1374 Fermi energy: -1.8753028938 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2826 2.00000 2 -28.2669 2.00000 3 -26.3569 2.00000 4 -26.3488 2.00000 5 -25.6436 2.00000 6 -25.6018 2.00000 7 -25.4235 2.00000 8 -25.3751 2.00000 9 -25.2361 2.00000 10 -25.1087 2.00000 11 -25.0217 2.00000 12 -25.0063 2.00000 13 -24.5027 2.00000 14 -24.5027 2.00000 15 -24.4692 2.00000 16 -24.4500 2.00000 17 -24.1441 2.00000 18 -24.1312 2.00000 19 -24.1135 2.00000 20 -24.1100 2.00000 21 -23.9265 2.00000 22 -23.8577 2.00000 23 -23.4635 2.00000 24 -23.4482 2.00000 25 -23.0876 2.00000 26 -23.0702 2.00000 27 -22.1525 2.00000 28 -22.1376 2.00000 29 -21.8346 2.00000 30 -21.8293 2.00000 31 -21.6128 2.00000 32 -21.5227 2.00000 33 -21.2555 2.00000 34 -21.1709 2.00000 35 -20.3724 2.00000 36 -20.3453 2.00000 37 -20.2971 2.00000 38 -20.2655 2.00000 39 -20.1872 2.00000 40 -20.0933 2.00000 41 -14.5930 2.00000 42 -14.2274 2.00000 43 -14.1609 2.00000 44 -14.1429 2.00000 45 -13.6333 2.00000 46 -13.4451 2.00000 47 -13.3337 2.00000 48 -13.2547 2.00000 49 -13.1947 2.00000 50 -12.8918 2.00000 51 -12.8464 2.00000 52 -12.6564 2.00000 53 -12.6106 2.00000 54 -12.5103 2.00000 55 -11.8290 2.00000 56 -11.6720 2.00000 57 -11.5810 2.00000 58 -11.4602 2.00000 59 -11.3946 2.00000 60 -11.3811 2.00000 61 -11.2949 2.00000 62 -11.2823 2.00000 63 -11.1719 2.00000 64 -11.0211 2.00000 65 -10.8525 2.00000 66 -10.8071 2.00000 67 -10.6032 2.00000 68 -10.5644 2.00000 69 -10.4877 2.00000 70 -10.3568 2.00000 71 -10.1723 2.00000 72 -10.1140 2.00000 73 -10.0336 2.00000 74 -9.9881 2.00000 75 -9.9795 2.00000 76 -9.9583 2.00000 77 -9.9194 2.00000 78 -9.7792 2.00000 79 -9.6223 2.00000 80 -9.6034 2.00000 81 -9.5971 2.00000 82 -9.4933 2.00000 83 -9.4672 2.00000 84 -9.4131 2.00000 85 -9.1374 2.00000 86 -8.6865 2.00000 87 -8.6581 2.00000 88 -8.5004 2.00000 89 -8.4947 2.00000 90 -8.3841 2.00000 91 -8.3665 2.00000 92 -8.3010 2.00000 93 -8.2348 2.00000 94 -8.1896 2.00000 95 -8.1581 2.00000 96 -8.1571 2.00000 97 -8.0760 2.00000 98 -8.0203 2.00000 99 -7.9520 2.00000 100 -7.8324 2.00000 101 -7.8085 2.00000 102 -7.7788 2.00000 103 -7.7356 2.00000 104 -7.7301 2.00000 105 -7.7013 2.00000 106 -7.6572 2.00000 107 -7.6175 2.00000 108 -7.5964 2.00000 109 -7.5801 2.00000 110 -7.5426 2.00000 111 -7.5146 2.00000 112 -7.4868 2.00000 113 -7.4130 2.00000 114 -7.2378 2.00000 115 -7.0880 2.00000 116 -6.9241 2.00000 117 -6.8448 2.00000 118 -6.8147 2.00000 119 -6.7239 2.00000 120 -6.7081 2.00000 121 -6.6517 2.00000 122 -6.6436 2.00000 123 -6.5665 2.00000 124 -6.4264 2.00000 125 -6.3040 2.00000 126 -6.1160 2.00000 127 -6.0309 2.00000 128 -6.0110 2.00000 129 -5.9146 2.00000 130 -5.9019 2.00000 131 -5.8560 2.00000 132 -5.7817 2.00000 133 -5.5355 2.00000 134 -5.5007 2.00000 135 -5.2212 2.00000 136 -5.2053 2.00000 137 -4.9698 2.00000 138 -4.9217 2.00000 139 -4.8388 2.00000 140 -4.6944 2.00000 141 -4.5818 2.00000 142 -4.4319 2.00000 143 -4.4250 2.00000 144 -4.3446 2.00000 145 -4.2317 2.00000 146 -4.2021 2.00000 147 -3.9626 2.00000 148 -3.9245 2.00000 149 -3.8191 2.00000 150 -3.8074 2.00000 151 -3.7295 2.00000 152 -3.7153 2.00000 153 -3.4762 2.00000 154 -3.4147 2.00000 155 -2.5170 2.00000 156 -2.4291 2.00000 157 -2.2411 2.00000 158 -2.1622 2.00000 159 -1.9434 1.94598 160 -1.9144 1.73155 161 -1.8910 1.34368 162 -0.7897 0.00000 163 -0.0674 0.00000 164 0.0073 0.00000 165 0.7077 0.00000 166 0.9617 0.00000 167 1.2804 0.00000 168 1.5814 0.00000 169 1.6504 0.00000 170 1.6664 0.00000 171 2.0012 0.00000 172 2.0477 0.00000 173 2.3055 0.00000 174 2.4250 0.00000 175 2.4796 0.00000 176 2.6891 0.00000 177 2.6923 0.00000 178 2.8197 0.00000 179 2.9433 0.00000 180 3.0419 0.00000 181 3.0496 0.00000 182 3.1140 0.00000 183 3.1171 0.00000 184 3.2826 0.00000 185 3.3601 0.00000 186 3.3993 0.00000 187 3.6041 0.00000 188 3.6104 0.00000 189 3.6845 0.00000 190 3.7533 0.00000 191 3.7886 0.00000 192 3.8929 0.00000 193 4.0445 0.00000 194 4.0844 0.00000 195 4.2007 0.00000 196 4.2074 0.00000 197 4.2319 0.00000 198 4.3535 0.00000 199 4.4411 0.00000 200 4.5138 0.00000 201 4.5459 0.00000 202 4.7595 0.00000 203 4.8352 0.00000 204 4.8545 0.00000 205 4.9056 0.00000 206 4.9422 0.00000 207 5.1185 0.00000 208 5.1488 0.00000 209 5.2556 0.00000 210 5.3420 0.00000 211 5.3633 0.00000 212 5.3733 0.00000 213 5.4134 0.00000 214 5.4916 0.00000 215 5.5564 0.00000 216 5.5644 0.00000 217 5.6629 0.00000 218 5.6745 0.00000 219 5.7276 0.00000 220 5.7655 0.00000 221 5.8000 0.00000 222 5.8169 0.00000 223 5.8733 0.00000 224 5.8856 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2764 2.00000 2 -28.2685 2.00000 3 -26.3547 2.00000 4 -26.3506 2.00000 5 -25.6341 2.00000 6 -25.6134 2.00000 7 -25.4097 2.00000 8 -25.3867 2.00000 9 -25.2090 2.00000 10 -25.1408 2.00000 11 -25.0300 2.00000 12 -25.0210 2.00000 13 -24.5604 2.00000 14 -24.5516 2.00000 15 -24.4637 2.00000 16 -24.4541 2.00000 17 -24.1739 2.00000 18 -24.1687 2.00000 19 -24.0252 2.00000 20 -24.0061 2.00000 21 -23.9007 2.00000 22 -23.8544 2.00000 23 -23.4634 2.00000 24 -23.4556 2.00000 25 -23.0817 2.00000 26 -23.0728 2.00000 27 -22.1461 2.00000 28 -22.1380 2.00000 29 -21.8601 2.00000 30 -21.8554 2.00000 31 -21.5702 2.00000 32 -21.5234 2.00000 33 -21.2304 2.00000 34 -21.1920 2.00000 35 -20.3532 2.00000 36 -20.3414 2.00000 37 -20.3107 2.00000 38 -20.2928 2.00000 39 -20.1550 2.00000 40 -20.1091 2.00000 41 -14.5893 2.00000 42 -14.4338 2.00000 43 -14.1576 2.00000 44 -14.1483 2.00000 45 -13.6248 2.00000 46 -13.5192 2.00000 47 -13.3248 2.00000 48 -13.2652 2.00000 49 -13.0593 2.00000 50 -12.9884 2.00000 51 -12.9008 2.00000 52 -12.8250 2.00000 53 -12.4934 2.00000 54 -12.4155 2.00000 55 -11.7824 2.00000 56 -11.7574 2.00000 57 -11.4680 2.00000 58 -11.4473 2.00000 59 -11.3650 2.00000 60 -11.3372 2.00000 61 -11.1924 2.00000 62 -11.1566 2.00000 63 -11.0459 2.00000 64 -10.9978 2.00000 65 -10.8324 2.00000 66 -10.7235 2.00000 67 -10.7146 2.00000 68 -10.6099 2.00000 69 -10.5009 2.00000 70 -10.4336 2.00000 71 -10.1790 2.00000 72 -10.0787 2.00000 73 -9.9824 2.00000 74 -9.9736 2.00000 75 -9.9621 2.00000 76 -9.9206 2.00000 77 -9.8379 2.00000 78 -9.8157 2.00000 79 -9.7230 2.00000 80 -9.6527 2.00000 81 -9.5798 2.00000 82 -9.4992 2.00000 83 -9.4381 2.00000 84 -9.3681 2.00000 85 -9.1144 2.00000 86 -8.8420 2.00000 87 -8.6184 2.00000 88 -8.5019 2.00000 89 -8.4924 2.00000 90 -8.3927 2.00000 91 -8.3826 2.00000 92 -8.3386 2.00000 93 -8.2268 2.00000 94 -8.1895 2.00000 95 -8.1063 2.00000 96 -8.0907 2.00000 97 -8.0394 2.00000 98 -7.9998 2.00000 99 -7.9702 2.00000 100 -7.9456 2.00000 101 -7.8769 2.00000 102 -7.8664 2.00000 103 -7.7879 2.00000 104 -7.7638 2.00000 105 -7.7169 2.00000 106 -7.6377 2.00000 107 -7.5993 2.00000 108 -7.5709 2.00000 109 -7.5671 2.00000 110 -7.5089 2.00000 111 -7.4740 2.00000 112 -7.4738 2.00000 113 -7.4474 2.00000 114 -7.3577 2.00000 115 -7.0095 2.00000 116 -6.9651 2.00000 117 -6.8213 2.00000 118 -6.8155 2.00000 119 -6.7205 2.00000 120 -6.6916 2.00000 121 -6.6773 2.00000 122 -6.6478 2.00000 123 -6.4228 2.00000 124 -6.4009 2.00000 125 -6.2558 2.00000 126 -6.1690 2.00000 127 -6.1180 2.00000 128 -6.0731 2.00000 129 -5.9138 2.00000 130 -5.9095 2.00000 131 -5.8781 2.00000 132 -5.8733 2.00000 133 -5.5706 2.00000 134 -5.5345 2.00000 135 -5.2066 2.00000 136 -5.1893 2.00000 137 -4.9804 2.00000 138 -4.9528 2.00000 139 -4.8384 2.00000 140 -4.7801 2.00000 141 -4.5287 2.00000 142 -4.4668 2.00000 143 -4.3696 2.00000 144 -4.3199 2.00000 145 -4.2533 2.00000 146 -4.2432 2.00000 147 -3.9503 2.00000 148 -3.9441 2.00000 149 -3.8119 2.00000 150 -3.7926 2.00000 151 -3.7397 2.00000 152 -3.7264 2.00000 153 -3.4516 2.00000 154 -3.4190 2.00000 155 -2.4875 2.00000 156 -2.4449 2.00000 157 -2.2174 2.00000 158 -2.1792 2.00000 159 -1.9420 1.94086 160 -1.9274 1.85910 161 -1.5345 0.00000 162 -0.7673 0.00000 163 -0.1829 0.00000 164 0.2161 0.00000 165 0.4395 0.00000 166 0.6693 0.00000 167 1.1639 0.00000 168 1.3518 0.00000 169 1.4909 0.00000 170 1.9474 0.00000 171 2.0085 0.00000 172 2.2613 0.00000 173 2.3515 0.00000 174 2.5237 0.00000 175 2.6067 0.00000 176 2.6317 0.00000 177 2.7709 0.00000 178 2.8438 0.00000 179 3.0576 0.00000 180 3.0715 0.00000 181 3.1122 0.00000 182 3.2502 0.00000 183 3.2506 0.00000 184 3.2827 0.00000 185 3.3818 0.00000 186 3.4455 0.00000 187 3.4960 0.00000 188 3.6605 0.00000 189 3.7501 0.00000 190 3.7690 0.00000 191 3.8206 0.00000 192 3.8228 0.00000 193 4.0516 0.00000 194 4.0652 0.00000 195 4.1500 0.00000 196 4.3259 0.00000 197 4.3963 0.00000 198 4.4448 0.00000 199 4.4783 0.00000 200 4.5872 0.00000 201 4.5941 0.00000 202 4.6318 0.00000 203 4.7447 0.00000 204 4.7536 0.00000 205 4.7942 0.00000 206 4.9679 0.00000 207 5.0098 0.00000 208 5.1103 0.00000 209 5.1373 0.00000 210 5.2190 0.00000 211 5.3338 0.00000 212 5.4009 0.00000 213 5.4258 0.00000 214 5.4506 0.00000 215 5.4521 0.00000 216 5.5467 0.00000 217 5.6685 0.00000 218 5.6748 0.00000 219 5.7152 0.00000 220 5.7152 0.00000 221 5.8509 0.00000 222 5.8538 0.00000 223 5.9396 0.00000 224 5.9923 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2747 2.00000 2 -28.2747 2.00000 3 -26.3528 2.00000 4 -26.3528 2.00000 5 -25.6222 2.00000 6 -25.6222 2.00000 7 -25.4150 2.00000 8 -25.4150 2.00000 9 -25.1378 2.00000 10 -25.1378 2.00000 11 -25.0353 2.00000 12 -25.0353 2.00000 13 -24.5026 2.00000 14 -24.5026 2.00000 15 -24.4600 2.00000 16 -24.4593 2.00000 17 -24.1394 2.00000 18 -24.1394 2.00000 19 -24.1113 2.00000 20 -24.1113 2.00000 21 -23.8882 2.00000 22 -23.8882 2.00000 23 -23.4563 2.00000 24 -23.4563 2.00000 25 -23.0793 2.00000 26 -23.0793 2.00000 27 -22.1457 2.00000 28 -22.1457 2.00000 29 -21.8323 2.00000 30 -21.8323 2.00000 31 -21.5663 2.00000 32 -21.5663 2.00000 33 -21.2169 2.00000 34 -21.2168 2.00000 35 -20.3554 2.00000 36 -20.3546 2.00000 37 -20.2827 2.00000 38 -20.2820 2.00000 39 -20.1400 2.00000 40 -20.1398 2.00000 41 -14.4530 2.00000 42 -14.4530 2.00000 43 -14.1529 2.00000 44 -14.1529 2.00000 45 -13.4320 2.00000 46 -13.4320 2.00000 47 -13.3067 2.00000 48 -13.3067 2.00000 49 -13.0805 2.00000 50 -13.0805 2.00000 51 -12.8000 2.00000 52 -12.8000 2.00000 53 -12.5688 2.00000 54 -12.5688 2.00000 55 -11.6747 2.00000 56 -11.6746 2.00000 57 -11.5349 2.00000 58 -11.5349 2.00000 59 -11.4384 2.00000 60 -11.4384 2.00000 61 -11.2472 2.00000 62 -11.2472 2.00000 63 -11.0670 2.00000 64 -11.0670 2.00000 65 -10.7781 2.00000 66 -10.7778 2.00000 67 -10.6468 2.00000 68 -10.6468 2.00000 69 -10.5456 2.00000 70 -10.5456 2.00000 71 -10.1192 2.00000 72 -10.1192 2.00000 73 -10.0167 2.00000 74 -10.0167 2.00000 75 -9.9424 2.00000 76 -9.9424 2.00000 77 -9.6949 2.00000 78 -9.6949 2.00000 79 -9.6371 2.00000 80 -9.6371 2.00000 81 -9.6114 2.00000 82 -9.6114 2.00000 83 -9.4593 2.00000 84 -9.4593 2.00000 85 -8.9749 2.00000 86 -8.9748 2.00000 87 -8.5465 2.00000 88 -8.5465 2.00000 89 -8.4155 2.00000 90 -8.4155 2.00000 91 -8.3102 2.00000 92 -8.3102 2.00000 93 -8.2604 2.00000 94 -8.2604 2.00000 95 -8.1125 2.00000 96 -8.1125 2.00000 97 -8.0361 2.00000 98 -8.0360 2.00000 99 -7.9112 2.00000 100 -7.9112 2.00000 101 -7.8082 2.00000 102 -7.8082 2.00000 103 -7.6812 2.00000 104 -7.6812 2.00000 105 -7.6301 2.00000 106 -7.6301 2.00000 107 -7.5992 2.00000 108 -7.5991 2.00000 109 -7.5841 2.00000 110 -7.5839 2.00000 111 -7.5292 2.00000 112 -7.5291 2.00000 113 -7.3591 2.00000 114 -7.3591 2.00000 115 -7.0612 2.00000 116 -7.0610 2.00000 117 -6.8440 2.00000 118 -6.8440 2.00000 119 -6.7183 2.00000 120 -6.7183 2.00000 121 -6.6521 2.00000 122 -6.6519 2.00000 123 -6.4521 2.00000 124 -6.4519 2.00000 125 -6.1557 2.00000 126 -6.1556 2.00000 127 -6.0608 2.00000 128 -6.0608 2.00000 129 -5.9098 2.00000 130 -5.9098 2.00000 131 -5.8188 2.00000 132 -5.8188 2.00000 133 -5.5100 2.00000 134 -5.5100 2.00000 135 -5.2253 2.00000 136 -5.2253 2.00000 137 -4.9433 2.00000 138 -4.9433 2.00000 139 -4.7423 2.00000 140 -4.7422 2.00000 141 -4.4983 2.00000 142 -4.4982 2.00000 143 -4.3907 2.00000 144 -4.3907 2.00000 145 -4.2483 2.00000 146 -4.2482 2.00000 147 -3.9417 2.00000 148 -3.9413 2.00000 149 -3.7944 2.00000 150 -3.7938 2.00000 151 -3.7439 2.00000 152 -3.7434 2.00000 153 -3.4427 2.00000 154 -3.4426 2.00000 155 -2.4692 2.00000 156 -2.4687 2.00000 157 -2.2011 2.00000 158 -2.2005 2.00000 159 -1.9320 1.89137 160 -1.9312 1.88633 161 -1.5006 0.00000 162 -1.5006 0.00000 163 0.3205 0.00000 164 0.3205 0.00000 165 0.9035 0.00000 166 0.9035 0.00000 167 1.2280 0.00000 168 1.2280 0.00000 169 1.5155 0.00000 170 1.5155 0.00000 171 1.8834 0.00000 172 1.8834 0.00000 173 2.3854 0.00000 174 2.3854 0.00000 175 2.6394 0.00000 176 2.6394 0.00000 177 2.7997 0.00000 178 2.7997 0.00000 179 3.0412 0.00000 180 3.0412 0.00000 181 3.1184 0.00000 182 3.1185 0.00000 183 3.2164 0.00000 184 3.2164 0.00000 185 3.4428 0.00000 186 3.4428 0.00000 187 3.5744 0.00000 188 3.5744 0.00000 189 3.7373 0.00000 190 3.7374 0.00000 191 3.8867 0.00000 192 3.8868 0.00000 193 4.1671 0.00000 194 4.1671 0.00000 195 4.2947 0.00000 196 4.2947 0.00000 197 4.3457 0.00000 198 4.3457 0.00000 199 4.4553 0.00000 200 4.4553 0.00000 201 4.6514 0.00000 202 4.6517 0.00000 203 4.7947 0.00000 204 4.7948 0.00000 205 4.8641 0.00000 206 4.8641 0.00000 207 5.0102 0.00000 208 5.0102 0.00000 209 5.0911 0.00000 210 5.0912 0.00000 211 5.2405 0.00000 212 5.2406 0.00000 213 5.4051 0.00000 214 5.4053 0.00000 215 5.5407 0.00000 216 5.5407 0.00000 217 5.6129 0.00000 218 5.6130 0.00000 219 5.6866 0.00000 220 5.6867 0.00000 221 5.7742 0.00000 222 5.7742 0.00000 223 5.8893 0.00000 224 5.8893 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2733 2.00000 2 -28.2716 2.00000 3 -26.3534 2.00000 4 -26.3518 2.00000 5 -25.6345 2.00000 6 -25.6059 2.00000 7 -25.4218 2.00000 8 -25.4140 2.00000 9 -25.1391 2.00000 10 -25.1308 2.00000 11 -25.0686 2.00000 12 -25.0259 2.00000 13 -24.5630 2.00000 14 -24.5566 2.00000 15 -24.4594 2.00000 16 -24.4585 2.00000 17 -24.1736 2.00000 18 -24.1681 2.00000 19 -24.0341 2.00000 20 -23.9890 2.00000 21 -23.9086 2.00000 22 -23.8520 2.00000 23 -23.4608 2.00000 24 -23.4581 2.00000 25 -23.0847 2.00000 26 -23.0701 2.00000 27 -22.1442 2.00000 28 -22.1404 2.00000 29 -21.8663 2.00000 30 -21.8529 2.00000 31 -21.5610 2.00000 32 -21.5212 2.00000 33 -21.2453 2.00000 34 -21.1843 2.00000 35 -20.3561 2.00000 36 -20.3404 2.00000 37 -20.3137 2.00000 38 -20.2862 2.00000 39 -20.1619 2.00000 40 -20.1038 2.00000 41 -14.5519 2.00000 42 -14.4950 2.00000 43 -14.1587 2.00000 44 -14.1489 2.00000 45 -13.5855 2.00000 46 -13.3884 2.00000 47 -13.3296 2.00000 48 -13.3159 2.00000 49 -13.1274 2.00000 50 -13.0460 2.00000 51 -12.8604 2.00000 52 -12.8503 2.00000 53 -12.5159 2.00000 54 -12.4376 2.00000 55 -11.7085 2.00000 56 -11.5969 2.00000 57 -11.5401 2.00000 58 -11.5055 2.00000 59 -11.4434 2.00000 60 -11.2940 2.00000 61 -11.2057 2.00000 62 -11.1776 2.00000 63 -11.0106 2.00000 64 -10.9734 2.00000 65 -10.8318 2.00000 66 -10.7273 2.00000 67 -10.7225 2.00000 68 -10.5936 2.00000 69 -10.5687 2.00000 70 -10.4566 2.00000 71 -10.0882 2.00000 72 -10.0811 2.00000 73 -10.0057 2.00000 74 -9.9738 2.00000 75 -9.9371 2.00000 76 -9.9255 2.00000 77 -9.8650 2.00000 78 -9.7672 2.00000 79 -9.7170 2.00000 80 -9.6222 2.00000 81 -9.5776 2.00000 82 -9.5530 2.00000 83 -9.4354 2.00000 84 -9.3706 2.00000 85 -9.0408 2.00000 86 -9.0390 2.00000 87 -8.6008 2.00000 88 -8.5417 2.00000 89 -8.4264 2.00000 90 -8.4223 2.00000 91 -8.4096 2.00000 92 -8.3489 2.00000 93 -8.2220 2.00000 94 -8.1662 2.00000 95 -8.1371 2.00000 96 -8.0767 2.00000 97 -8.0303 2.00000 98 -8.0146 2.00000 99 -7.9751 2.00000 100 -7.9154 2.00000 101 -7.8349 2.00000 102 -7.7859 2.00000 103 -7.7212 2.00000 104 -7.7206 2.00000 105 -7.6592 2.00000 106 -7.6551 2.00000 107 -7.6020 2.00000 108 -7.6006 2.00000 109 -7.5584 2.00000 110 -7.5516 2.00000 111 -7.4779 2.00000 112 -7.4761 2.00000 113 -7.4033 2.00000 114 -7.3914 2.00000 115 -7.1192 2.00000 116 -7.0350 2.00000 117 -6.8924 2.00000 118 -6.7919 2.00000 119 -6.7178 2.00000 120 -6.7049 2.00000 121 -6.6597 2.00000 122 -6.5755 2.00000 123 -6.4610 2.00000 124 -6.3098 2.00000 125 -6.2281 2.00000 126 -6.1879 2.00000 127 -6.1554 2.00000 128 -6.1079 2.00000 129 -5.9172 2.00000 130 -5.9069 2.00000 131 -5.8778 2.00000 132 -5.8693 2.00000 133 -5.6037 2.00000 134 -5.4840 2.00000 135 -5.2029 2.00000 136 -5.1826 2.00000 137 -4.9841 2.00000 138 -4.9455 2.00000 139 -4.8242 2.00000 140 -4.7866 2.00000 141 -4.5083 2.00000 142 -4.4858 2.00000 143 -4.3930 2.00000 144 -4.3262 2.00000 145 -4.2447 2.00000 146 -4.2341 2.00000 147 -3.9568 2.00000 148 -3.9320 2.00000 149 -3.8290 2.00000 150 -3.7892 2.00000 151 -3.7579 2.00000 152 -3.7156 2.00000 153 -3.4354 2.00000 154 -3.4275 2.00000 155 -2.5022 2.00000 156 -2.4409 2.00000 157 -2.2146 2.00000 158 -2.1726 2.00000 159 -1.9366 1.91697 160 -1.9308 1.88361 161 -1.1990 0.00000 162 -1.1962 0.00000 163 -0.2210 0.00000 164 -0.0268 0.00000 165 0.7237 0.00000 166 0.8603 0.00000 167 1.2074 0.00000 168 1.6231 0.00000 169 1.6932 0.00000 170 1.7438 0.00000 171 1.9143 0.00000 172 1.9585 0.00000 173 2.4592 0.00000 174 2.5289 0.00000 175 2.5788 0.00000 176 2.7000 0.00000 177 2.7343 0.00000 178 2.8243 0.00000 179 2.9449 0.00000 180 2.9810 0.00000 181 3.2007 0.00000 182 3.2346 0.00000 183 3.2595 0.00000 184 3.2863 0.00000 185 3.3595 0.00000 186 3.3659 0.00000 187 3.5229 0.00000 188 3.5574 0.00000 189 3.6554 0.00000 190 3.7333 0.00000 191 3.8549 0.00000 192 3.8757 0.00000 193 3.9740 0.00000 194 4.0739 0.00000 195 4.2184 0.00000 196 4.2679 0.00000 197 4.3419 0.00000 198 4.3869 0.00000 199 4.4593 0.00000 200 4.5195 0.00000 201 4.6836 0.00000 202 4.7200 0.00000 203 4.8305 0.00000 204 4.8478 0.00000 205 4.9153 0.00000 206 4.9610 0.00000 207 5.0599 0.00000 208 5.0966 0.00000 209 5.1789 0.00000 210 5.1986 0.00000 211 5.3006 0.00000 212 5.3575 0.00000 213 5.4433 0.00000 214 5.4846 0.00000 215 5.5220 0.00000 216 5.5730 0.00000 217 5.5965 0.00000 218 5.6234 0.00000 219 5.6794 0.00000 220 5.7402 0.00000 221 5.7490 0.00000 222 5.8381 0.00000 223 5.8545 0.00000 224 5.9604 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.011 -0.008 0.001 0.023 -0.017 0.000 0.000 6.917 0.001 -0.000 10.350 0.001 -0.000 0.002 0.011 0.001 6.918 0.001 0.001 10.351 0.001 -0.002 -0.008 -0.000 0.001 6.917 -0.000 0.001 10.350 0.000 0.001 10.350 0.001 -0.000 14.568 0.001 -0.001 0.006 0.023 0.001 10.351 0.001 0.001 14.570 0.002 -0.004 -0.017 -0.000 0.001 10.350 -0.001 0.002 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 -0.000 -0.041 0.029 -0.000 0.005 -0.004 0.007 0.006 -0.007 -0.016 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 -0.000 0.096 0.002 0.003 -0.010 -0.000 -0.001 -0.001 0.001 0.002 0.000 -0.008 -0.041 0.001 0.002 0.099 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.010 0.029 -0.002 0.003 -0.009 0.113 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.003 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.019 0.007 0.002 0.010 0.012 0.006 -0.000 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.007 0.013 0.003 0.004 0.011 -0.007 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.016 0.001 0.000 0.021 -0.018 -0.000 -0.003 0.002 0.010 0.004 -0.012 0.041 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289468 Edisp (eV): -5.15647 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78260.96111 78172.80074-84809.87266 -195.39211 619.13575 78.53069 Hartree 83000.73631 83158.16737-77260.80529 -66.22147 294.84733 67.50557 E(xc) -1468.96575 -1470.49621 -1472.01790 -0.69955 1.71243 0.07015 Local ************************157742.02625 228.06092 -834.32252 -148.41649 n-local -843.80794 -838.43134 -852.79054 -1.83364 2.70235 0.62932 augment 204.98706 213.00230 217.58739 2.16957 -5.28060 0.29052 Kinetic 6037.47525 6140.13658 6223.36679 33.33509 -78.64532 2.96654 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71165 -6.86776 -5.84726 0.02827 0.13538 -0.03872 ------------------------------------------------------------------------------------- Total 1.93897 -4.33563 -5.61456 -0.55291 0.28480 1.53756 in kB 1.67373 -3.74252 -4.84650 -0.47727 0.24584 1.32723 external pressure = -2.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.492E+01 -.272E+01 0.148E+03 -.398E+01 0.269E+01 -.150E+03 -.102E+01 -.239E-01 0.137E+01 -.684E-03 0.211E-02 0.391E-02 0.492E+01 -.271E+01 0.148E+03 -.398E+01 0.269E+01 -.150E+03 -.102E+01 -.239E-01 0.137E+01 0.110E-03 -.256E-02 0.342E-02 0.373E+01 -.406E+01 -.277E+03 -.382E+01 0.343E+01 0.275E+03 0.969E-01 0.640E+00 0.125E+01 0.541E-03 0.389E-04 0.151E-02 0.373E+01 -.406E+01 -.277E+03 -.382E+01 0.343E+01 0.275E+03 0.969E-01 0.640E+00 0.125E+01 0.548E-03 -.594E-04 0.147E-02 -.119E+01 -.116E+02 -.283E+03 0.685E+00 0.136E+02 0.278E+03 0.498E+00 -.184E+01 0.498E+01 -.118E-02 -.429E-03 0.681E-02 0.276E+01 0.758E+01 0.988E+03 -.415E+01 -.962E+01 -.994E+03 0.154E+01 0.219E+01 0.611E+01 -.121E-02 -.829E-03 -.637E-02 -.119E+01 -.116E+02 -.283E+03 0.685E+00 0.136E+02 0.278E+03 0.498E+00 -.184E+01 0.498E+01 -.134E-02 -.119E-02 0.585E-02 0.276E+01 0.758E+01 0.988E+03 -.415E+01 -.962E+01 -.994E+03 0.154E+01 0.219E+01 0.611E+01 -.322E-02 -.363E-02 0.216E-01 -.183E+03 0.110E+03 -.191E+03 0.218E+03 -.131E+03 0.182E+03 -.352E+02 0.216E+02 0.942E+01 0.698E-03 0.292E-02 0.486E-02 0.205E+03 -.171E+03 0.109E+04 -.235E+03 0.201E+03 -.111E+04 0.307E+02 -.306E+02 0.141E+02 -.748E-02 0.115E-01 0.420E-02 -.183E+03 0.110E+03 -.191E+03 0.218E+03 -.131E+03 0.182E+03 -.352E+02 0.216E+02 0.942E+01 0.638E-03 0.303E-02 0.612E-02 0.205E+03 -.171E+03 0.109E+04 -.235E+03 0.201E+03 -.111E+04 0.307E+02 -.306E+02 0.141E+02 0.104E-01 -.173E-01 0.322E-02 -.229E+02 -.829E+02 -.839E+03 0.254E+02 0.935E+02 0.872E+03 -.253E+01 -.105E+02 -.332E+02 0.349E-02 0.355E-02 0.524E-02 0.856E+00 0.216E+03 0.127E+04 -.132E+01 -.254E+03 -.131E+04 0.461E+00 0.378E+02 0.380E+02 0.151E-02 0.176E-01 0.112E-01 -.229E+02 -.829E+02 -.839E+03 0.254E+02 0.935E+02 0.872E+03 -.253E+01 -.105E+02 -.332E+02 0.344E-02 0.311E-02 0.496E-02 0.856E+00 0.216E+03 0.127E+04 -.132E+01 -.254E+03 -.131E+04 0.461E+00 0.378E+02 0.380E+02 0.102E-02 -.129E-01 -.368E-02 -.360E+01 -.198E+03 0.598E+02 0.417E+01 0.237E+03 -.912E+02 -.584E+00 -.389E+02 0.315E+02 -.260E-02 0.156E-02 0.436E-02 0.528E+02 0.113E+03 0.501E+03 -.586E+02 -.127E+03 -.470E+03 0.573E+01 0.139E+02 -.305E+02 0.944E-03 0.109E-01 -.754E-02 -.360E+01 -.198E+03 0.598E+02 0.417E+01 0.237E+03 -.912E+02 -.584E+00 -.389E+02 0.315E+02 -.294E-02 -.767E-03 0.409E-02 0.528E+02 0.113E+03 0.501E+03 -.586E+02 -.127E+03 -.470E+03 0.573E+01 0.139E+02 -.305E+02 -.511E-02 -.837E-02 0.248E-01 0.177E+03 0.136E+03 -.225E+03 -.210E+03 -.163E+03 0.218E+03 0.328E+02 0.264E+02 0.699E+01 -.614E-03 0.266E-02 0.121E-01 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.358E+02 -.180E+02 0.612E+01 -.983E-02 -.917E-02 0.477E-02 0.177E+03 0.136E+03 -.225E+03 -.210E+03 -.163E+03 0.218E+03 0.328E+02 0.264E+02 0.699E+01 -.818E-03 0.262E-02 0.106E-01 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.358E+02 -.180E+02 0.612E+01 0.115E-01 0.708E-02 0.111E-01 -.241E+02 -.228E+02 0.238E+03 0.166E+02 0.246E+02 -.277E+03 0.745E+01 -.170E+01 0.392E+02 -.795E-03 -.183E-02 0.522E-02 0.256E+02 0.347E+02 0.570E+03 -.178E+02 -.441E+02 -.543E+03 -.783E+01 0.928E+01 -.269E+02 -.318E-02 0.132E-01 0.139E-01 -.241E+02 -.228E+02 0.238E+03 0.166E+02 0.246E+02 -.277E+03 0.745E+01 -.170E+01 0.392E+02 -.211E-02 -.688E-02 0.785E-02 0.256E+02 0.347E+02 0.570E+03 -.178E+02 -.441E+02 -.543E+03 -.783E+01 0.928E+01 -.269E+02 0.798E-02 -.945E-02 0.996E-02 -.286E+02 0.378E+02 0.665E+02 0.666E+02 -.563E+02 -.586E+02 -.380E+02 0.186E+02 -.793E+01 -.186E-02 -.233E-02 0.586E-02 0.563E+02 -.538E+02 0.791E+03 -.826E+02 0.670E+02 -.784E+03 0.263E+02 -.133E+02 -.698E+01 -.544E-02 -.134E-01 0.143E-01 -.286E+02 0.378E+02 0.665E+02 0.666E+02 -.563E+02 -.586E+02 -.380E+02 0.186E+02 -.793E+01 -.294E-02 0.232E-02 0.496E-02 0.563E+02 -.538E+02 0.791E+03 -.826E+02 0.670E+02 -.784E+03 0.263E+02 -.133E+02 -.698E+01 0.453E-02 0.180E-01 0.121E-01 0.387E+02 -.207E+02 0.203E+03 -.579E+02 0.387E+02 -.176E+03 0.192E+02 -.180E+02 -.270E+02 -.423E-02 0.331E-02 0.177E-01 -.479E+02 -.901E+01 0.493E+03 0.330E+02 -.638E+01 -.468E+03 0.149E+02 0.154E+02 -.249E+02 -.554E-02 -.196E-02 0.850E-03 0.387E+02 -.206E+02 0.203E+03 -.579E+02 0.387E+02 -.176E+03 0.192E+02 -.180E+02 -.270E+02 -.424E-02 -.968E-03 0.538E-02 -.480E+02 -.900E+01 0.493E+03 0.330E+02 -.638E+01 -.468E+03 0.149E+02 0.154E+02 -.249E+02 0.264E-02 -.429E-02 0.139E-01 0.891E+01 0.212E+01 -.745E+03 -.270E+02 -.574E+00 0.773E+03 0.181E+02 -.156E+01 -.271E+02 0.586E-03 0.247E-02 0.153E-02 0.377E+01 -.734E+00 -.107E+04 -.184E+02 0.258E+02 0.109E+04 0.147E+02 -.250E+02 -.240E+02 0.494E-03 -.516E-02 0.185E-02 0.891E+01 0.212E+01 -.745E+03 -.270E+02 -.574E+00 0.773E+03 0.181E+02 -.156E+01 -.271E+02 0.554E-03 0.208E-02 0.171E-02 0.377E+01 -.734E+00 -.107E+04 -.184E+02 0.258E+02 0.109E+04 0.147E+02 -.250E+02 -.240E+02 0.477E-03 -.525E-02 0.167E-02 0.105E+01 -.760E+01 -.795E+03 0.138E+02 0.971E+01 0.823E+03 -.149E+02 -.209E+01 -.285E+02 -.129E-02 -.419E-03 0.824E-02 -.295E+02 0.105E+02 -.105E+04 0.659E+02 0.436E+00 0.106E+04 -.363E+02 -.109E+02 -.507E+01 -.414E-03 0.350E-02 0.436E-02 0.105E+01 -.760E+01 -.795E+03 0.138E+02 0.971E+01 0.823E+03 -.149E+02 -.209E+01 -.285E+02 -.134E-02 -.435E-04 0.803E-02 -.295E+02 0.105E+02 -.105E+04 0.659E+02 0.436E+00 0.106E+04 -.363E+02 -.109E+02 -.507E+01 -.418E-03 0.355E-02 0.451E-02 -.744E+00 -.456E+02 -.108E+04 0.654E+01 0.594E+02 0.104E+04 -.576E+01 -.138E+02 0.393E+02 0.874E-02 -.551E-02 0.410E-02 0.963E+01 0.210E+00 -.449E+03 -.109E+02 0.471E+01 0.478E+03 0.121E+01 -.490E+01 -.290E+02 -.199E-02 0.234E-02 0.146E-02 -.744E+00 -.456E+02 -.108E+04 0.654E+01 0.594E+02 0.104E+04 -.576E+01 -.138E+02 0.393E+02 0.873E-02 -.542E-02 0.408E-02 0.963E+01 0.210E+00 -.449E+03 -.109E+02 0.471E+01 0.478E+03 0.121E+01 -.490E+01 -.290E+02 -.207E-02 0.283E-02 0.232E-02 0.126E+02 -.446E+02 -.274E+02 -.150E+02 0.500E+02 0.330E+02 0.240E+01 -.539E+01 -.565E+01 0.734E-05 0.299E-03 0.131E-02 0.391E+01 0.192E+02 0.173E+03 -.207E+01 -.223E+02 -.178E+03 -.180E+01 0.321E+01 0.504E+01 -.236E-02 0.320E-02 0.353E-02 0.126E+02 -.446E+02 -.274E+02 -.150E+02 0.500E+02 0.330E+02 0.240E+01 -.539E+01 -.565E+01 -.791E-04 -.413E-04 0.176E-02 0.390E+01 0.192E+02 0.173E+03 -.207E+01 -.223E+02 -.178E+03 -.180E+01 0.321E+01 0.504E+01 0.190E-02 -.231E-02 0.597E-03 -.452E+02 0.351E+02 -.219E+01 0.507E+02 -.402E+02 0.567E+01 -.541E+01 0.503E+01 -.349E+01 0.137E-03 0.204E-03 0.131E-02 0.382E+02 -.202E+02 0.124E+03 -.431E+02 0.250E+02 -.126E+03 0.495E+01 -.477E+01 0.177E+01 -.296E-03 0.220E-02 0.722E-03 -.452E+02 0.351E+02 -.219E+01 0.507E+02 -.402E+02 0.567E+01 -.541E+01 0.503E+01 -.349E+01 -.667E-04 -.575E-03 0.149E-02 0.382E+02 -.202E+02 0.124E+03 -.431E+02 0.250E+02 -.126E+03 0.495E+01 -.477E+01 0.177E+01 0.907E-03 -.225E-02 0.283E-02 0.618E+02 0.334E+02 0.585E+02 -.686E+02 -.371E+02 -.621E+02 0.664E+01 0.364E+01 0.363E+01 0.606E-03 -.254E-03 0.173E-02 -.372E+02 -.178E+02 0.114E+03 0.437E+02 0.211E+02 -.114E+03 -.641E+01 -.322E+01 -.863E+00 -.106E-02 -.191E-02 0.285E-02 0.618E+02 0.334E+02 0.585E+02 -.686E+02 -.371E+02 -.621E+02 0.664E+01 0.364E+01 0.363E+01 0.399E-03 0.749E-03 0.163E-02 -.372E+02 -.178E+02 0.114E+03 0.437E+02 0.211E+02 -.114E+03 -.641E+01 -.322E+01 -.863E+00 0.170E-02 0.260E-02 0.532E-03 0.262E+02 -.595E+02 -.121E+02 -.285E+02 0.671E+02 0.147E+02 0.233E+01 -.752E+01 -.260E+01 0.618E-04 -.636E-03 0.132E-02 -.117E+02 0.304E+02 0.195E+03 0.126E+02 -.365E+02 -.200E+03 -.895E+00 0.608E+01 0.466E+01 -.125E-02 -.368E-02 0.984E-03 0.262E+02 -.595E+02 -.121E+02 -.285E+02 0.671E+02 0.147E+02 0.233E+01 -.752E+01 -.260E+01 -.747E-04 -.150E-03 0.846E-03 -.117E+02 0.304E+02 0.195E+03 0.126E+02 -.365E+02 -.200E+03 -.895E+00 0.608E+01 0.466E+01 0.122E-02 0.426E-02 0.979E-03 -.667E+02 -.927E+00 0.603E+02 0.742E+02 0.143E+00 -.619E+02 -.755E+01 0.753E+00 0.170E+01 0.168E-03 0.391E-03 0.301E-02 -.141E+01 -.245E+01 0.156E+03 -.148E+01 0.291E+01 -.161E+03 0.289E+01 -.423E+00 0.457E+01 -.177E-02 -.812E-04 -.444E-03 -.667E+02 -.926E+00 0.603E+02 0.742E+02 0.143E+00 -.619E+02 -.755E+01 0.753E+00 0.170E+01 -.296E-03 -.371E-03 0.745E-03 -.142E+01 -.245E+01 0.156E+03 -.148E+01 0.291E+01 -.161E+03 0.289E+01 -.423E+00 0.457E+01 0.226E-02 -.576E-03 0.436E-02 0.325E+02 0.371E+02 0.829E+02 -.352E+02 -.418E+02 -.869E+02 0.279E+01 0.474E+01 0.404E+01 -.517E-03 -.186E-03 0.337E-02 -.602E+02 -.402E+02 0.107E+03 0.670E+02 0.446E+02 -.108E+03 -.672E+01 -.431E+01 0.129E+01 0.106E-03 -.370E-03 0.877E-03 0.325E+02 0.371E+02 0.829E+02 -.352E+02 -.418E+02 -.869E+02 0.279E+01 0.474E+01 0.404E+01 -.186E-03 -.105E-03 0.494E-04 -.602E+02 -.402E+02 0.107E+03 0.670E+02 0.446E+02 -.108E+03 -.672E+01 -.431E+01 0.129E+01 0.464E-03 0.318E-03 0.236E-02 0.375E+01 -.175E+02 -.477E+02 -.491E+01 0.216E+02 0.425E+02 0.115E+01 -.403E+01 0.519E+01 0.213E-03 -.337E-03 0.123E-02 0.168E+02 0.741E+02 -.167E+03 -.180E+02 -.821E+02 0.166E+03 0.124E+01 0.798E+01 0.734E+00 0.167E-03 0.863E-03 0.730E-03 0.375E+01 -.175E+02 -.477E+02 -.491E+01 0.216E+02 0.425E+02 0.115E+01 -.403E+01 0.519E+01 0.206E-03 -.412E-03 0.132E-02 0.168E+02 0.741E+02 -.167E+03 -.180E+02 -.821E+02 0.166E+03 0.124E+01 0.798E+01 0.734E+00 0.165E-03 0.868E-03 0.694E-03 -.514E+02 0.176E+02 -.968E+02 0.576E+02 -.216E+02 0.951E+02 -.622E+01 0.401E+01 0.171E+01 -.272E-03 0.342E-03 0.785E-03 -.481E+02 -.739E+01 -.135E+03 0.539E+02 0.867E+01 0.131E+03 -.579E+01 -.129E+01 0.392E+01 -.311E-03 -.294E-03 0.104E-02 -.514E+02 0.176E+02 -.968E+02 0.576E+02 -.216E+02 0.951E+02 -.622E+01 0.401E+01 0.171E+01 -.281E-03 0.257E-03 0.801E-03 -.481E+02 -.739E+01 -.135E+03 0.539E+02 0.867E+01 0.131E+03 -.579E+01 -.129E+01 0.392E+01 -.316E-03 -.317E-03 0.101E-02 0.407E+02 0.189E+02 -.114E+03 -.461E+02 -.229E+02 0.113E+03 0.545E+01 0.407E+01 0.126E+01 -.103E-02 -.746E-03 0.687E-03 0.702E+02 -.228E+02 -.218E+03 -.773E+02 0.251E+02 0.222E+03 0.711E+01 -.225E+01 -.371E+01 -.685E-03 0.192E-03 0.790E-03 0.407E+02 0.189E+02 -.114E+03 -.461E+02 -.229E+02 0.113E+03 0.545E+01 0.407E+01 0.126E+01 -.103E-02 -.670E-03 0.676E-03 0.702E+02 -.228E+02 -.218E+03 -.773E+02 0.251E+02 0.222E+03 0.711E+01 -.225E+01 -.371E+01 -.688E-03 0.200E-03 0.810E-03 -.168E-01 -.251E+02 -.481E+02 0.923E+00 0.296E+02 0.423E+02 -.797E+00 -.454E+01 0.580E+01 0.510E-04 0.947E-03 -.851E-04 0.614E+01 0.497E+02 -.129E+03 -.787E+01 -.556E+02 0.125E+03 0.165E+01 0.595E+01 0.406E+01 -.279E-03 -.659E-03 0.370E-04 -.167E-01 -.251E+02 -.481E+02 0.923E+00 0.296E+02 0.423E+02 -.797E+00 -.454E+01 0.580E+01 0.385E-04 0.103E-02 -.174E-03 0.614E+01 0.497E+02 -.129E+03 -.787E+01 -.556E+02 0.125E+03 0.165E+01 0.595E+01 0.406E+01 -.282E-03 -.670E-03 0.733E-04 0.703E+02 -.154E+02 -.229E+03 -.771E+02 0.167E+02 0.233E+03 0.682E+01 -.126E+01 -.459E+01 0.268E-03 -.191E-03 0.634E-03 0.367E+02 0.161E+01 0.727E+00 -.429E+02 -.202E+01 -.581E+01 0.619E+01 0.454E+00 0.512E+01 0.518E-04 -.136E-05 0.645E-03 0.703E+02 -.154E+02 -.229E+03 -.771E+02 0.167E+02 0.233E+03 0.682E+01 -.126E+01 -.459E+01 0.267E-03 -.184E-03 0.631E-03 0.367E+02 0.161E+01 0.727E+00 -.429E+02 -.202E+01 -.581E+01 0.619E+01 0.454E+00 0.512E+01 0.209E-04 0.111E-03 0.845E-03 -.596E+02 0.292E+02 -.233E+03 0.655E+02 -.327E+02 0.238E+03 -.588E+01 0.340E+01 -.481E+01 -.125E-03 0.248E-03 -.137E-03 -.321E+02 0.144E+02 -.172E+02 0.384E+02 -.163E+02 0.136E+02 -.630E+01 0.193E+01 0.362E+01 0.216E-03 0.692E-05 0.719E-03 -.596E+02 0.292E+02 -.233E+03 0.655E+02 -.327E+02 0.238E+03 -.588E+01 0.340E+01 -.481E+01 -.125E-03 0.240E-03 -.137E-03 -.321E+02 0.144E+02 -.172E+02 0.384E+02 -.163E+02 0.136E+02 -.630E+01 0.193E+01 0.362E+01 0.217E-03 -.745E-04 0.502E-03 ----------------------------------------------------------------------------------------------- 0.127E+02 0.664E+02 0.803E+02 0.874E-12 -.412E-12 -.579E-11 -.126E+02 -.664E+02 -.807E+02 -.691E-02 0.343E-02 0.347E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07427 -0.08805 15.09863 -0.058847 -0.053639 0.019339 3.53097 4.86225 15.09863 -0.058847 -0.053639 0.019339 6.82548 9.10806 21.18219 0.018044 -0.003506 0.031904 3.22024 4.15776 21.18219 0.018044 -0.003506 0.031904 3.15766 8.10724 18.84544 0.000287 0.175492 -0.014248 3.86025 1.66471 12.56479 0.146978 0.154206 -0.089876 6.76289 3.15695 18.84544 0.000287 0.175492 -0.014248 0.25501 6.61500 12.56479 0.146978 0.154206 -0.089876 0.78346 2.33146 18.65799 -0.015231 -0.012679 0.112897 6.43563 7.65990 12.37223 -0.021184 -0.023751 0.054356 4.38870 7.28175 18.65799 -0.015231 -0.012679 0.112897 2.83040 2.70961 12.37223 -0.021184 -0.023751 0.054356 3.18655 8.66227 20.29391 -0.026168 0.023599 -0.041424 3.84445 0.62612 11.56262 -0.007829 -0.033880 0.049405 6.79178 3.71197 20.29391 -0.026168 0.023599 -0.041424 0.23921 5.57641 11.56262 -0.007829 -0.033880 0.049405 3.11600 9.22967 17.92857 -0.010539 -0.095291 0.069561 3.61446 1.02425 13.97417 0.001107 -0.037803 0.020077 6.72124 4.27938 17.92857 -0.010539 -0.095291 0.069561 0.00923 5.97454 13.97417 0.001107 -0.037803 0.020077 1.97438 7.20577 18.76153 -0.054061 -0.122755 0.055108 5.21646 2.33279 12.67853 -0.097636 -0.019560 -0.000458 5.57962 2.25547 18.76153 -0.054061 -0.122755 0.055108 1.61123 7.28308 12.67853 -0.097636 -0.019560 -0.000458 1.38118 0.76317 16.35463 -0.025176 0.098547 0.096980 5.39671 8.95511 14.32561 -0.006654 -0.068060 0.001391 4.98642 5.71347 16.35463 -0.025176 0.098547 0.096980 1.79148 4.00482 14.32561 -0.006654 -0.068060 0.001391 2.23939 4.92473 16.90794 0.058847 0.016621 0.035555 4.85438 4.83480 13.63668 -0.022986 -0.122657 -0.071993 5.84462 -0.02557 16.90794 0.058847 0.016621 0.035555 1.24914 9.78509 13.63668 -0.022986 -0.122657 -0.071993 0.55322 7.85165 15.77024 0.059015 0.028991 -0.001568 6.63751 1.94719 14.72890 0.017147 -0.026702 0.031362 4.15846 2.90135 15.77024 0.059015 0.028991 -0.001568 3.03227 6.89749 14.72890 0.017147 -0.026702 0.031362 1.13569 0.59785 20.57400 0.021552 -0.024077 0.051650 1.21801 7.98075 21.94507 0.131671 0.018234 -0.004603 4.74092 5.54814 20.57400 0.021552 -0.024077 0.051650 4.82324 3.03045 21.94507 0.131671 0.018234 -0.004603 1.60063 5.35544 20.72737 -0.071394 0.023963 0.017930 1.95767 2.70332 22.13738 0.050259 0.016993 -0.044275 5.20586 0.40514 20.72737 -0.071394 0.023963 0.017930 5.56290 7.65361 22.13738 0.050259 0.016993 -0.044275 3.27449 5.18406 23.11424 0.048305 0.000046 0.014874 3.22065 3.10757 19.47300 -0.032445 0.025615 0.009177 6.87972 0.23377 23.11424 0.048305 0.000046 0.014874 6.82589 8.05786 19.47300 -0.032445 0.025615 0.009177 1.10195 1.39472 17.04806 0.020363 -0.065301 -0.094606 5.69777 8.43247 13.48916 0.051009 0.062912 0.051778 4.70719 6.34502 17.04806 0.020363 -0.065301 -0.094606 2.09253 3.48217 13.48916 0.051009 0.062912 0.051778 2.02264 0.16857 16.79508 -0.010011 -0.006790 -0.029602 4.70097 9.63477 14.06246 0.036973 0.044667 -0.032773 5.62788 5.11887 16.79508 -0.010011 -0.006790 -0.029602 1.09574 4.68447 14.06246 0.036973 0.044667 -0.032773 1.45413 4.52343 16.49254 -0.135222 -0.074073 -0.035528 5.74951 5.26750 13.75227 0.022532 0.057367 0.013953 5.05936 9.47372 16.49254 -0.135222 -0.074073 -0.035528 2.14428 0.31721 13.75227 0.022532 0.057367 0.013953 1.94479 5.80801 17.20453 -0.009721 0.034809 -0.044518 4.98446 4.04737 13.04636 -0.036065 -0.029513 0.026196 5.55002 0.85771 17.20453 -0.009721 0.034809 -0.044518 1.37923 8.99767 13.04636 -0.036065 -0.029513 0.026196 1.51454 7.75222 15.54730 -0.137141 -0.005712 -0.011291 6.07773 2.04512 13.84425 -0.009232 0.015636 -0.015810 5.11977 2.80192 15.54730 -0.137141 -0.005712 -0.011291 2.47249 6.99542 13.84425 -0.009232 0.015636 -0.015810 0.15756 7.14495 15.15397 0.087588 0.005122 0.003190 0.24120 2.47235 14.56279 -0.005487 0.002076 0.020362 3.76279 2.19466 15.15397 0.087588 0.005122 0.003190 3.84643 7.42265 14.56279 -0.005487 0.002076 0.020362 0.96801 1.21051 19.77763 -0.025286 -0.011307 -0.048392 1.07503 7.01425 21.84657 0.023327 -0.023476 -0.087444 4.57325 6.16081 19.77763 -0.025286 -0.011307 -0.048392 4.68027 2.06395 21.84657 0.023327 -0.023476 -0.087444 1.94896 0.07394 20.33914 -0.011619 -0.061640 -0.003814 2.03403 8.15016 21.37713 -0.067077 -0.006589 0.008466 5.55420 5.02423 20.33914 -0.011619 -0.061640 -0.003814 5.63927 3.19986 21.37713 -0.067077 -0.006589 0.008466 0.80527 4.76330 20.52610 0.028178 -0.006607 -0.007948 1.12070 2.96061 22.56207 0.018303 0.003880 -0.030365 4.41051 -0.18700 20.52610 0.028178 -0.006607 -0.007948 4.72593 7.91090 22.56207 0.018303 0.003880 -0.030365 1.70137 5.96327 19.93781 0.121546 0.037306 -0.011722 1.71338 1.90202 21.58840 -0.058053 0.018650 -0.058019 5.30660 1.01297 19.93781 0.121546 0.037306 -0.011722 5.31861 6.85232 21.58840 -0.058053 0.018650 -0.058019 2.48414 5.31608 23.66948 -0.010335 0.030119 -0.047607 2.46780 3.04997 18.84075 -0.028965 0.058635 0.064746 6.08938 0.36578 23.66948 -0.010335 0.030119 -0.047607 6.07304 8.00027 18.84075 -0.028965 0.058635 0.064746 0.34052 -0.16589 23.69957 0.016248 -0.060259 -0.045110 0.44906 7.80352 18.99144 0.015084 0.042144 0.012736 3.94575 4.78441 23.69957 0.016248 -0.060259 -0.045110 4.05430 2.85322 18.99144 0.015084 0.042144 0.012736 ----------------------------------------------------------------------------------- total drift: 0.000641 -0.001450 -0.004746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3966234550 eV energy without entropy= -504.3768385958 energy(sigma->0) = -504.38673103 d Force = 0.5296732E-02[ 0.102E-02, 0.957E-02] d Energy = 0.5294724E-02 0.201E-05 d Force =-0.2751882E+02[-0.274E+02,-0.276E+02] d Ewald =-0.2751881E+02-0.649E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3773679E-02 (-0.3368912E+00) number of electron 319.9999996 magnetization augmentation part 24.2767238 magnetization free energy = -0.499243927293E+03 energy without entropy= -0.499225305473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8424157E-02 (-0.7106892E-02) number of electron 319.9999996 magnetization augmentation part 24.2470582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6060 0.6060 free energy = -0.499252351450E+03 energy without entropy= -0.499230797746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5032659E-03 (-0.5314882E-03) number of electron 319.9999996 magnetization augmentation part 24.2997630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 1.0804 0.2348 free energy = -0.499252854715E+03 energy without entropy= -0.499240834248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3191924E-02 (-0.1580385E-03) number of electron 319.9999996 magnetization augmentation part 24.2628836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 1.8971 0.9676 0.2101 free energy = -0.499249662791E+03 energy without entropy= -0.499228893064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1243208E-03 (-0.8755133E-04) number of electron 319.9999996 magnetization augmentation part 24.2757074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 2.1693 0.9032 0.9032 0.2074 free energy = -0.499249538471E+03 energy without entropy= -0.499230856579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2753512E-04 (-0.7756827E-04) number of electron 319.9999996 magnetization augmentation part 24.2699643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 2.2210 0.9282 0.9282 0.2091 0.1951 free energy = -0.499249510935E+03 energy without entropy= -0.499229852166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4572256E-04 (-0.7911155E-04) number of electron 319.9999996 magnetization augmentation part 24.2698577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 2.3156 1.0675 1.0675 0.8085 0.2073 0.1506 free energy = -0.499249465213E+03 energy without entropy= -0.499229736835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5453956E-05 (-0.5405600E-05) number of electron 319.9999996 magnetization augmentation part 24.2698577 magnetization free energy = -0.499249459759E+03 energy without entropy= -0.499229855716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5226 2 -41.5226 3 -44.6386 4 -44.6386 5 -99.8691 6 -96.0509 7 -99.8691 8 -96.0512 9 -79.6176 10 -75.7571 11 -79.6176 12 -75.7572 13 -79.8189 14 -75.3884 15 -79.8189 16 -75.3884 17 -79.2204 18 -76.1929 19 -79.2204 20 -76.1930 21 -79.5841 22 -75.9834 23 -79.5841 24 -75.9834 25 -78.3473 26 -77.0793 27 -78.3473 28 -77.0793 29 -78.7236 30 -76.5463 31 -78.7236 32 -76.5463 33 -77.4260 34 -77.4094 35 -77.4260 36 -77.4094 37 -80.6266 38 -80.6753 39 -80.6266 40 -80.6753 41 -80.5171 42 -80.8691 43 -80.5171 44 -80.8691 45 -81.6911 46 -79.8351 47 -81.6911 48 -79.8351 49 -42.2712 50 -39.6595 51 -42.2712 52 -39.6594 53 -42.0769 54 -40.1644 55 -42.0769 56 -40.1644 57 -42.4470 58 -39.7427 59 -42.4470 60 -39.7427 61 -42.5121 62 -39.8572 63 -42.5121 64 -39.8572 65 -41.1001 66 -39.6516 67 -41.1001 68 -39.6517 69 -40.2912 70 -41.1820 71 -40.2912 72 -41.1820 73 -43.3403 74 -44.3665 75 -43.3403 76 -44.3665 77 -43.9949 78 -43.7815 79 -43.9949 80 -43.7815 81 -43.4915 82 -44.9180 83 -43.4915 84 -44.9180 85 -43.6676 86 -43.8896 87 -43.6676 88 -43.8896 89 -45.5194 90 -43.2575 91 -45.5194 92 -43.2575 93 -45.4031 94 -43.0233 95 -45.4031 96 -43.0233 E-fermi : -1.8738 XC(G=0): -4.3488 alpha+bet : -3.1374 Fermi energy: -1.8737703389 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2810 2.00000 2 -28.2654 2.00000 3 -26.3593 2.00000 4 -26.3513 2.00000 5 -25.6329 2.00000 6 -25.5881 2.00000 7 -25.4219 2.00000 8 -25.3740 2.00000 9 -25.2273 2.00000 10 -25.0946 2.00000 11 -25.0134 2.00000 12 -24.9952 2.00000 13 -24.5081 2.00000 14 -24.5058 2.00000 15 -24.4771 2.00000 16 -24.4581 2.00000 17 -24.1478 2.00000 18 -24.1294 2.00000 19 -24.1257 2.00000 20 -24.1052 2.00000 21 -23.9219 2.00000 22 -23.8429 2.00000 23 -23.4588 2.00000 24 -23.4435 2.00000 25 -23.1017 2.00000 26 -23.0848 2.00000 27 -22.1664 2.00000 28 -22.1528 2.00000 29 -21.8424 2.00000 30 -21.8380 2.00000 31 -21.6089 2.00000 32 -21.5206 2.00000 33 -21.2492 2.00000 34 -21.1626 2.00000 35 -20.3724 2.00000 36 -20.3467 2.00000 37 -20.3135 2.00000 38 -20.2777 2.00000 39 -20.1777 2.00000 40 -20.0856 2.00000 41 -14.5911 2.00000 42 -14.2249 2.00000 43 -14.1673 2.00000 44 -14.1498 2.00000 45 -13.6242 2.00000 46 -13.4431 2.00000 47 -13.3210 2.00000 48 -13.2424 2.00000 49 -13.1832 2.00000 50 -12.8955 2.00000 51 -12.8431 2.00000 52 -12.6646 2.00000 53 -12.5988 2.00000 54 -12.5159 2.00000 55 -11.8258 2.00000 56 -11.6800 2.00000 57 -11.5843 2.00000 58 -11.4686 2.00000 59 -11.3923 2.00000 60 -11.3732 2.00000 61 -11.2950 2.00000 62 -11.2867 2.00000 63 -11.1753 2.00000 64 -11.0202 2.00000 65 -10.8492 2.00000 66 -10.8055 2.00000 67 -10.6039 2.00000 68 -10.5706 2.00000 69 -10.4862 2.00000 70 -10.3629 2.00000 71 -10.1660 2.00000 72 -10.1100 2.00000 73 -10.0339 2.00000 74 -9.9948 2.00000 75 -9.9720 2.00000 76 -9.9564 2.00000 77 -9.9159 2.00000 78 -9.7752 2.00000 79 -9.6202 2.00000 80 -9.5987 2.00000 81 -9.5909 2.00000 82 -9.4822 2.00000 83 -9.4725 2.00000 84 -9.4150 2.00000 85 -9.1357 2.00000 86 -8.6823 2.00000 87 -8.6525 2.00000 88 -8.4970 2.00000 89 -8.4950 2.00000 90 -8.3836 2.00000 91 -8.3671 2.00000 92 -8.3028 2.00000 93 -8.2347 2.00000 94 -8.1881 2.00000 95 -8.1566 2.00000 96 -8.1556 2.00000 97 -8.0748 2.00000 98 -8.0160 2.00000 99 -7.9516 2.00000 100 -7.8336 2.00000 101 -7.8042 2.00000 102 -7.7780 2.00000 103 -7.7306 2.00000 104 -7.7302 2.00000 105 -7.6940 2.00000 106 -7.6589 2.00000 107 -7.6152 2.00000 108 -7.5912 2.00000 109 -7.5780 2.00000 110 -7.5416 2.00000 111 -7.5103 2.00000 112 -7.4850 2.00000 113 -7.4154 2.00000 114 -7.2377 2.00000 115 -7.0923 2.00000 116 -6.9295 2.00000 117 -6.8417 2.00000 118 -6.8126 2.00000 119 -6.7248 2.00000 120 -6.7056 2.00000 121 -6.6485 2.00000 122 -6.6441 2.00000 123 -6.5604 2.00000 124 -6.4278 2.00000 125 -6.3031 2.00000 126 -6.1115 2.00000 127 -6.0301 2.00000 128 -6.0035 2.00000 129 -5.9254 2.00000 130 -5.9102 2.00000 131 -5.8626 2.00000 132 -5.7905 2.00000 133 -5.5413 2.00000 134 -5.5018 2.00000 135 -5.2276 2.00000 136 -5.2103 2.00000 137 -4.9732 2.00000 138 -4.9264 2.00000 139 -4.8432 2.00000 140 -4.6966 2.00000 141 -4.5786 2.00000 142 -4.4332 2.00000 143 -4.4250 2.00000 144 -4.3434 2.00000 145 -4.2338 2.00000 146 -4.1998 2.00000 147 -3.9643 2.00000 148 -3.9260 2.00000 149 -3.8161 2.00000 150 -3.8115 2.00000 151 -3.7247 2.00000 152 -3.7185 2.00000 153 -3.4717 2.00000 154 -3.4086 2.00000 155 -2.5159 2.00000 156 -2.4272 2.00000 157 -2.2348 2.00000 158 -2.1560 2.00000 159 -1.9424 1.94790 160 -1.9130 1.73335 161 -1.8883 1.31826 162 -0.7877 0.00000 163 -0.0659 0.00000 164 0.0067 0.00000 165 0.7093 0.00000 166 0.9602 0.00000 167 1.2858 0.00000 168 1.5842 0.00000 169 1.6507 0.00000 170 1.6699 0.00000 171 2.0090 0.00000 172 2.0531 0.00000 173 2.3117 0.00000 174 2.4227 0.00000 175 2.4867 0.00000 176 2.6903 0.00000 177 2.6912 0.00000 178 2.8159 0.00000 179 2.9449 0.00000 180 3.0473 0.00000 181 3.0517 0.00000 182 3.1122 0.00000 183 3.1151 0.00000 184 3.2932 0.00000 185 3.3477 0.00000 186 3.4107 0.00000 187 3.6015 0.00000 188 3.6118 0.00000 189 3.6861 0.00000 190 3.7627 0.00000 191 3.7863 0.00000 192 3.8903 0.00000 193 4.0470 0.00000 194 4.0957 0.00000 195 4.1977 0.00000 196 4.2086 0.00000 197 4.2300 0.00000 198 4.3593 0.00000 199 4.4598 0.00000 200 4.5209 0.00000 201 4.5472 0.00000 202 4.7539 0.00000 203 4.8427 0.00000 204 4.8571 0.00000 205 4.9205 0.00000 206 4.9518 0.00000 207 5.1182 0.00000 208 5.1474 0.00000 209 5.2513 0.00000 210 5.3505 0.00000 211 5.3696 0.00000 212 5.3776 0.00000 213 5.4312 0.00000 214 5.4992 0.00000 215 5.5560 0.00000 216 5.5741 0.00000 217 5.6666 0.00000 218 5.6796 0.00000 219 5.7342 0.00000 220 5.7766 0.00000 221 5.8093 0.00000 222 5.8218 0.00000 223 5.8798 0.00000 224 5.8926 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2749 2.00000 2 -28.2671 2.00000 3 -26.3571 2.00000 4 -26.3531 2.00000 5 -25.6227 2.00000 6 -25.6005 2.00000 7 -25.4088 2.00000 8 -25.3859 2.00000 9 -25.1985 2.00000 10 -25.1278 2.00000 11 -25.0208 2.00000 12 -25.0104 2.00000 13 -24.5580 2.00000 14 -24.5512 2.00000 15 -24.4717 2.00000 16 -24.4621 2.00000 17 -24.1944 2.00000 18 -24.1904 2.00000 19 -24.0165 2.00000 20 -23.9940 2.00000 21 -23.8940 2.00000 22 -23.8410 2.00000 23 -23.4585 2.00000 24 -23.4508 2.00000 25 -23.0960 2.00000 26 -23.0873 2.00000 27 -22.1602 2.00000 28 -22.1528 2.00000 29 -21.8676 2.00000 30 -21.8635 2.00000 31 -21.5670 2.00000 32 -21.5210 2.00000 33 -21.2236 2.00000 34 -21.1841 2.00000 35 -20.3540 2.00000 36 -20.3430 2.00000 37 -20.3247 2.00000 38 -20.3050 2.00000 39 -20.1472 2.00000 40 -20.1017 2.00000 41 -14.5884 2.00000 42 -14.4329 2.00000 43 -14.1643 2.00000 44 -14.1552 2.00000 45 -13.6173 2.00000 46 -13.5148 2.00000 47 -13.3119 2.00000 48 -13.2496 2.00000 49 -13.0533 2.00000 50 -12.9870 2.00000 51 -12.9000 2.00000 52 -12.8203 2.00000 53 -12.4972 2.00000 54 -12.4145 2.00000 55 -11.7826 2.00000 56 -11.7624 2.00000 57 -11.4730 2.00000 58 -11.4475 2.00000 59 -11.3612 2.00000 60 -11.3365 2.00000 61 -11.1930 2.00000 62 -11.1647 2.00000 63 -11.0525 2.00000 64 -10.9958 2.00000 65 -10.8295 2.00000 66 -10.7209 2.00000 67 -10.7131 2.00000 68 -10.6123 2.00000 69 -10.5026 2.00000 70 -10.4393 2.00000 71 -10.1718 2.00000 72 -10.0743 2.00000 73 -9.9857 2.00000 74 -9.9786 2.00000 75 -9.9600 2.00000 76 -9.9133 2.00000 77 -9.8346 2.00000 78 -9.8096 2.00000 79 -9.7203 2.00000 80 -9.6505 2.00000 81 -9.5746 2.00000 82 -9.4927 2.00000 83 -9.4419 2.00000 84 -9.3702 2.00000 85 -9.1112 2.00000 86 -8.8373 2.00000 87 -8.6133 2.00000 88 -8.4988 2.00000 89 -8.4923 2.00000 90 -8.3939 2.00000 91 -8.3828 2.00000 92 -8.3346 2.00000 93 -8.2267 2.00000 94 -8.1883 2.00000 95 -8.1043 2.00000 96 -8.0891 2.00000 97 -8.0373 2.00000 98 -7.9989 2.00000 99 -7.9673 2.00000 100 -7.9437 2.00000 101 -7.8713 2.00000 102 -7.8621 2.00000 103 -7.7891 2.00000 104 -7.7626 2.00000 105 -7.7171 2.00000 106 -7.6344 2.00000 107 -7.5980 2.00000 108 -7.5677 2.00000 109 -7.5638 2.00000 110 -7.5082 2.00000 111 -7.4728 2.00000 112 -7.4715 2.00000 113 -7.4477 2.00000 114 -7.3584 2.00000 115 -7.0131 2.00000 116 -6.9693 2.00000 117 -6.8179 2.00000 118 -6.8125 2.00000 119 -6.7180 2.00000 120 -6.6887 2.00000 121 -6.6806 2.00000 122 -6.6500 2.00000 123 -6.4184 2.00000 124 -6.3992 2.00000 125 -6.2542 2.00000 126 -6.1608 2.00000 127 -6.1088 2.00000 128 -6.0713 2.00000 129 -5.9236 2.00000 130 -5.9199 2.00000 131 -5.8883 2.00000 132 -5.8856 2.00000 133 -5.5738 2.00000 134 -5.5356 2.00000 135 -5.2133 2.00000 136 -5.1954 2.00000 137 -4.9825 2.00000 138 -4.9556 2.00000 139 -4.8433 2.00000 140 -4.7829 2.00000 141 -4.5271 2.00000 142 -4.4674 2.00000 143 -4.3697 2.00000 144 -4.3207 2.00000 145 -4.2521 2.00000 146 -4.2450 2.00000 147 -3.9523 2.00000 148 -3.9460 2.00000 149 -3.8092 2.00000 150 -3.7938 2.00000 151 -3.7373 2.00000 152 -3.7283 2.00000 153 -3.4466 2.00000 154 -3.4132 2.00000 155 -2.4862 2.00000 156 -2.4432 2.00000 157 -2.2111 2.00000 158 -2.1728 2.00000 159 -1.9410 1.94271 160 -1.9261 1.86144 161 -1.5320 0.00000 162 -0.7651 0.00000 163 -0.1835 0.00000 164 0.2166 0.00000 165 0.4434 0.00000 166 0.6715 0.00000 167 1.1664 0.00000 168 1.3582 0.00000 169 1.4934 0.00000 170 1.9464 0.00000 171 2.0125 0.00000 172 2.2638 0.00000 173 2.3512 0.00000 174 2.5231 0.00000 175 2.6056 0.00000 176 2.6363 0.00000 177 2.7733 0.00000 178 2.8438 0.00000 179 3.0528 0.00000 180 3.0788 0.00000 181 3.1148 0.00000 182 3.2524 0.00000 183 3.2545 0.00000 184 3.2783 0.00000 185 3.3850 0.00000 186 3.4320 0.00000 187 3.5019 0.00000 188 3.6610 0.00000 189 3.7548 0.00000 190 3.7733 0.00000 191 3.8216 0.00000 192 3.8324 0.00000 193 4.0525 0.00000 194 4.0710 0.00000 195 4.1551 0.00000 196 4.3325 0.00000 197 4.4058 0.00000 198 4.4517 0.00000 199 4.4776 0.00000 200 4.5944 0.00000 201 4.5983 0.00000 202 4.6361 0.00000 203 4.7469 0.00000 204 4.7676 0.00000 205 4.7921 0.00000 206 4.9761 0.00000 207 5.0209 0.00000 208 5.1158 0.00000 209 5.1477 0.00000 210 5.2199 0.00000 211 5.3433 0.00000 212 5.4038 0.00000 213 5.4294 0.00000 214 5.4523 0.00000 215 5.4617 0.00000 216 5.5605 0.00000 217 5.6792 0.00000 218 5.6816 0.00000 219 5.7212 0.00000 220 5.7255 0.00000 221 5.8574 0.00000 222 5.8575 0.00000 223 5.9469 0.00000 224 5.9958 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2733 2.00000 2 -28.2733 2.00000 3 -26.3553 2.00000 4 -26.3553 2.00000 5 -25.6100 2.00000 6 -25.6100 2.00000 7 -25.4135 2.00000 8 -25.4135 2.00000 9 -25.1272 2.00000 10 -25.1272 2.00000 11 -25.0246 2.00000 12 -25.0246 2.00000 13 -24.5070 2.00000 14 -24.5070 2.00000 15 -24.4677 2.00000 16 -24.4676 2.00000 17 -24.1445 2.00000 18 -24.1445 2.00000 19 -24.1115 2.00000 20 -24.1115 2.00000 21 -23.8778 2.00000 22 -23.8778 2.00000 23 -23.4516 2.00000 24 -23.4516 2.00000 25 -23.0937 2.00000 26 -23.0937 2.00000 27 -22.1601 2.00000 28 -22.1601 2.00000 29 -21.8406 2.00000 30 -21.8406 2.00000 31 -21.5633 2.00000 32 -21.5633 2.00000 33 -21.2095 2.00000 34 -21.2095 2.00000 35 -20.3561 2.00000 36 -20.3560 2.00000 37 -20.2960 2.00000 38 -20.2959 2.00000 39 -20.1317 2.00000 40 -20.1316 2.00000 41 -14.4506 2.00000 42 -14.4506 2.00000 43 -14.1597 2.00000 44 -14.1597 2.00000 45 -13.4229 2.00000 46 -13.4229 2.00000 47 -13.2987 2.00000 48 -13.2987 2.00000 49 -13.0707 2.00000 50 -13.0707 2.00000 51 -12.8001 2.00000 52 -12.8001 2.00000 53 -12.5737 2.00000 54 -12.5737 2.00000 55 -11.6781 2.00000 56 -11.6781 2.00000 57 -11.5373 2.00000 58 -11.5373 2.00000 59 -11.4350 2.00000 60 -11.4350 2.00000 61 -11.2474 2.00000 62 -11.2474 2.00000 63 -11.0698 2.00000 64 -11.0698 2.00000 65 -10.7759 2.00000 66 -10.7758 2.00000 67 -10.6455 2.00000 68 -10.6455 2.00000 69 -10.5514 2.00000 70 -10.5514 2.00000 71 -10.1142 2.00000 72 -10.1142 2.00000 73 -10.0216 2.00000 74 -10.0215 2.00000 75 -9.9393 2.00000 76 -9.9393 2.00000 77 -9.6870 2.00000 78 -9.6870 2.00000 79 -9.6346 2.00000 80 -9.6346 2.00000 81 -9.6055 2.00000 82 -9.6055 2.00000 83 -9.4612 2.00000 84 -9.4612 2.00000 85 -8.9715 2.00000 86 -8.9715 2.00000 87 -8.5433 2.00000 88 -8.5433 2.00000 89 -8.4142 2.00000 90 -8.4142 2.00000 91 -8.3120 2.00000 92 -8.3120 2.00000 93 -8.2581 2.00000 94 -8.2581 2.00000 95 -8.1125 2.00000 96 -8.1125 2.00000 97 -8.0344 2.00000 98 -8.0343 2.00000 99 -7.9096 2.00000 100 -7.9096 2.00000 101 -7.8093 2.00000 102 -7.8093 2.00000 103 -7.6743 2.00000 104 -7.6743 2.00000 105 -7.6274 2.00000 106 -7.6274 2.00000 107 -7.5947 2.00000 108 -7.5947 2.00000 109 -7.5818 2.00000 110 -7.5818 2.00000 111 -7.5286 2.00000 112 -7.5286 2.00000 113 -7.3607 2.00000 114 -7.3607 2.00000 115 -7.0642 2.00000 116 -7.0641 2.00000 117 -6.8445 2.00000 118 -6.8445 2.00000 119 -6.7172 2.00000 120 -6.7172 2.00000 121 -6.6483 2.00000 122 -6.6483 2.00000 123 -6.4515 2.00000 124 -6.4514 2.00000 125 -6.1533 2.00000 126 -6.1533 2.00000 127 -6.0558 2.00000 128 -6.0558 2.00000 129 -5.9200 2.00000 130 -5.9200 2.00000 131 -5.8258 2.00000 132 -5.8258 2.00000 133 -5.5136 2.00000 134 -5.5136 2.00000 135 -5.2307 2.00000 136 -5.2307 2.00000 137 -4.9477 2.00000 138 -4.9477 2.00000 139 -4.7455 2.00000 140 -4.7455 2.00000 141 -4.4973 2.00000 142 -4.4973 2.00000 143 -4.3892 2.00000 144 -4.3892 2.00000 145 -4.2488 2.00000 146 -4.2488 2.00000 147 -3.9437 2.00000 148 -3.9437 2.00000 149 -3.7934 2.00000 150 -3.7933 2.00000 151 -3.7440 2.00000 152 -3.7439 2.00000 153 -3.4373 2.00000 154 -3.4373 2.00000 155 -2.4675 2.00000 156 -2.4674 2.00000 157 -2.1945 2.00000 158 -2.1944 2.00000 159 -1.9306 1.89215 160 -1.9305 1.89157 161 -1.4982 0.00000 162 -1.4982 0.00000 163 0.3208 0.00000 164 0.3208 0.00000 165 0.9078 0.00000 166 0.9078 0.00000 167 1.2255 0.00000 168 1.2255 0.00000 169 1.5179 0.00000 170 1.5179 0.00000 171 1.8881 0.00000 172 1.8881 0.00000 173 2.3875 0.00000 174 2.3875 0.00000 175 2.6476 0.00000 176 2.6476 0.00000 177 2.7989 0.00000 178 2.7989 0.00000 179 3.0406 0.00000 180 3.0406 0.00000 181 3.1229 0.00000 182 3.1229 0.00000 183 3.2163 0.00000 184 3.2163 0.00000 185 3.4429 0.00000 186 3.4429 0.00000 187 3.5770 0.00000 188 3.5770 0.00000 189 3.7466 0.00000 190 3.7467 0.00000 191 3.8894 0.00000 192 3.8894 0.00000 193 4.1763 0.00000 194 4.1763 0.00000 195 4.2954 0.00000 196 4.2954 0.00000 197 4.3423 0.00000 198 4.3423 0.00000 199 4.4557 0.00000 200 4.4557 0.00000 201 4.6578 0.00000 202 4.6581 0.00000 203 4.7969 0.00000 204 4.7970 0.00000 205 4.8678 0.00000 206 4.8679 0.00000 207 5.0124 0.00000 208 5.0124 0.00000 209 5.0910 0.00000 210 5.0911 0.00000 211 5.2470 0.00000 212 5.2471 0.00000 213 5.4125 0.00000 214 5.4126 0.00000 215 5.5443 0.00000 216 5.5444 0.00000 217 5.6186 0.00000 218 5.6187 0.00000 219 5.6915 0.00000 220 5.6916 0.00000 221 5.7762 0.00000 222 5.7762 0.00000 223 5.8949 0.00000 224 5.8950 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2718 2.00000 2 -28.2702 2.00000 3 -26.3558 2.00000 4 -26.3544 2.00000 5 -25.6221 2.00000 6 -25.5930 2.00000 7 -25.4213 2.00000 8 -25.4131 2.00000 9 -25.1274 2.00000 10 -25.1206 2.00000 11 -25.0569 2.00000 12 -25.0169 2.00000 13 -24.5610 2.00000 14 -24.5556 2.00000 15 -24.4672 2.00000 16 -24.4666 2.00000 17 -24.1947 2.00000 18 -24.1902 2.00000 19 -24.0244 2.00000 20 -23.9778 2.00000 21 -23.8995 2.00000 22 -23.8404 2.00000 23 -23.4557 2.00000 24 -23.4534 2.00000 25 -23.0989 2.00000 26 -23.0846 2.00000 27 -22.1587 2.00000 28 -22.1548 2.00000 29 -21.8742 2.00000 30 -21.8606 2.00000 31 -21.5579 2.00000 32 -21.5192 2.00000 33 -21.2380 2.00000 34 -21.1766 2.00000 35 -20.3555 2.00000 36 -20.3443 2.00000 37 -20.3235 2.00000 38 -20.3043 2.00000 39 -20.1473 2.00000 40 -20.1006 2.00000 41 -14.5488 2.00000 42 -14.4968 2.00000 43 -14.1653 2.00000 44 -14.1558 2.00000 45 -13.5734 2.00000 46 -13.3793 2.00000 47 -13.3157 2.00000 48 -13.3156 2.00000 49 -13.1161 2.00000 50 -13.0429 2.00000 51 -12.8535 2.00000 52 -12.8530 2.00000 53 -12.5227 2.00000 54 -12.4355 2.00000 55 -11.7103 2.00000 56 -11.6048 2.00000 57 -11.5426 2.00000 58 -11.5025 2.00000 59 -11.4417 2.00000 60 -11.2923 2.00000 61 -11.2070 2.00000 62 -11.1777 2.00000 63 -11.0115 2.00000 64 -10.9813 2.00000 65 -10.8287 2.00000 66 -10.7269 2.00000 67 -10.7220 2.00000 68 -10.5994 2.00000 69 -10.5655 2.00000 70 -10.4602 2.00000 71 -10.0857 2.00000 72 -10.0773 2.00000 73 -10.0075 2.00000 74 -9.9797 2.00000 75 -9.9311 2.00000 76 -9.9206 2.00000 77 -9.8594 2.00000 78 -9.7621 2.00000 79 -9.7158 2.00000 80 -9.6151 2.00000 81 -9.5783 2.00000 82 -9.5472 2.00000 83 -9.4388 2.00000 84 -9.3678 2.00000 85 -9.0392 2.00000 86 -9.0356 2.00000 87 -8.5968 2.00000 88 -8.5380 2.00000 89 -8.4252 2.00000 90 -8.4203 2.00000 91 -8.4093 2.00000 92 -8.3491 2.00000 93 -8.2199 2.00000 94 -8.1647 2.00000 95 -8.1381 2.00000 96 -8.0763 2.00000 97 -8.0294 2.00000 98 -8.0134 2.00000 99 -7.9717 2.00000 100 -7.9110 2.00000 101 -7.8309 2.00000 102 -7.7855 2.00000 103 -7.7194 2.00000 104 -7.7193 2.00000 105 -7.6558 2.00000 106 -7.6540 2.00000 107 -7.5984 2.00000 108 -7.5970 2.00000 109 -7.5550 2.00000 110 -7.5500 2.00000 111 -7.4756 2.00000 112 -7.4749 2.00000 113 -7.4051 2.00000 114 -7.3922 2.00000 115 -7.1205 2.00000 116 -7.0385 2.00000 117 -6.8934 2.00000 118 -6.7917 2.00000 119 -6.7170 2.00000 120 -6.7014 2.00000 121 -6.6610 2.00000 122 -6.5715 2.00000 123 -6.4624 2.00000 124 -6.3065 2.00000 125 -6.2250 2.00000 126 -6.1840 2.00000 127 -6.1500 2.00000 128 -6.0997 2.00000 129 -5.9270 2.00000 130 -5.9181 2.00000 131 -5.8890 2.00000 132 -5.8795 2.00000 133 -5.6051 2.00000 134 -5.4869 2.00000 135 -5.2089 2.00000 136 -5.1889 2.00000 137 -4.9839 2.00000 138 -4.9512 2.00000 139 -4.8248 2.00000 140 -4.7936 2.00000 141 -4.5086 2.00000 142 -4.4842 2.00000 143 -4.3927 2.00000 144 -4.3279 2.00000 145 -4.2451 2.00000 146 -4.2335 2.00000 147 -3.9581 2.00000 148 -3.9346 2.00000 149 -3.8280 2.00000 150 -3.7860 2.00000 151 -3.7588 2.00000 152 -3.7170 2.00000 153 -3.4298 2.00000 154 -3.4222 2.00000 155 -2.4999 2.00000 156 -2.4399 2.00000 157 -2.2089 2.00000 158 -2.1659 2.00000 159 -1.9356 1.91948 160 -1.9295 1.88476 161 -1.1968 0.00000 162 -1.1940 0.00000 163 -0.2209 0.00000 164 -0.0244 0.00000 165 0.7260 0.00000 166 0.8650 0.00000 167 1.2093 0.00000 168 1.6268 0.00000 169 1.6954 0.00000 170 1.7419 0.00000 171 1.9174 0.00000 172 1.9611 0.00000 173 2.4592 0.00000 174 2.5294 0.00000 175 2.5784 0.00000 176 2.7054 0.00000 177 2.7407 0.00000 178 2.8287 0.00000 179 2.9461 0.00000 180 2.9760 0.00000 181 3.2042 0.00000 182 3.2289 0.00000 183 3.2423 0.00000 184 3.2787 0.00000 185 3.3640 0.00000 186 3.3781 0.00000 187 3.5275 0.00000 188 3.5600 0.00000 189 3.6585 0.00000 190 3.7391 0.00000 191 3.8565 0.00000 192 3.8777 0.00000 193 3.9843 0.00000 194 4.0780 0.00000 195 4.2341 0.00000 196 4.2751 0.00000 197 4.3505 0.00000 198 4.3938 0.00000 199 4.4648 0.00000 200 4.5238 0.00000 201 4.6887 0.00000 202 4.7264 0.00000 203 4.8417 0.00000 204 4.8528 0.00000 205 4.9188 0.00000 206 4.9660 0.00000 207 5.0648 0.00000 208 5.1009 0.00000 209 5.1879 0.00000 210 5.2112 0.00000 211 5.3057 0.00000 212 5.3628 0.00000 213 5.4475 0.00000 214 5.4910 0.00000 215 5.5229 0.00000 216 5.5758 0.00000 217 5.6016 0.00000 218 5.6318 0.00000 219 5.6808 0.00000 220 5.7455 0.00000 221 5.7563 0.00000 222 5.8433 0.00000 223 5.8569 0.00000 224 5.9643 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.011 -0.008 0.001 0.023 -0.017 0.000 0.000 6.917 0.001 -0.000 10.351 0.001 -0.000 0.002 0.011 0.001 6.918 0.001 0.001 10.352 0.001 -0.002 -0.008 -0.000 0.001 6.918 -0.000 0.001 10.350 0.000 0.001 10.351 0.001 -0.000 14.568 0.001 -0.001 0.006 0.023 0.001 10.352 0.001 0.001 14.570 0.002 -0.004 -0.017 -0.000 0.001 10.350 -0.001 0.002 14.567 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 -0.000 -0.040 0.028 -0.000 0.005 -0.004 0.007 0.006 -0.007 -0.016 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 -0.000 0.097 0.002 0.003 -0.010 -0.000 -0.001 -0.000 0.001 0.002 0.000 -0.008 -0.040 0.001 0.002 0.100 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.010 0.028 -0.002 0.003 -0.009 0.113 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.006 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.012 -0.007 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.016 0.001 0.000 0.021 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.041 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.012 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289466 Edisp (eV): -5.15806 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78283.11670 78198.28648-84834.75384 -197.46160 618.10180 82.16587 Hartree 83023.19031 83181.97217-77283.64524 -67.47968 294.68194 69.71805 E(xc) -1469.03626 -1470.55155 -1472.11205 -0.70279 1.71097 0.08426 Local ************************157789.06802 231.10250 -833.00265 -154.22468 n-local -843.95879 -838.41285 -852.83934 -1.80373 2.60294 0.72068 augment 204.99121 212.99839 217.66241 2.18162 -5.29866 0.27915 Kinetic 6037.57919 6139.86300 6224.59403 33.43707 -78.64428 2.62987 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71060 -6.87046 -5.85497 0.02890 0.13736 -0.03559 ------------------------------------------------------------------------------------- Total 2.05556 -4.16853 -5.14232 -0.69771 0.28942 1.33760 in kB 1.77436 -3.59828 -4.43886 -0.60227 0.24983 1.15462 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.489E+01 -.278E+01 0.148E+03 -.395E+01 0.275E+01 -.150E+03 -.101E+01 -.761E-02 0.136E+01 0.137E-04 0.471E-03 0.437E-02 0.489E+01 -.278E+01 0.148E+03 -.395E+01 0.275E+01 -.150E+03 -.101E+01 -.761E-02 0.136E+01 0.120E-03 -.198E-03 0.430E-02 0.356E+01 -.420E+01 -.277E+03 -.366E+01 0.356E+01 0.275E+03 0.115E+00 0.664E+00 0.123E+01 0.307E-06 -.250E-04 0.309E-02 0.356E+01 -.420E+01 -.277E+03 -.366E+01 0.356E+01 0.275E+03 0.115E+00 0.664E+00 0.123E+01 0.199E-05 -.385E-04 0.309E-02 -.711E+00 -.106E+02 -.283E+03 0.230E+00 0.126E+02 0.278E+03 0.461E+00 -.205E+01 0.506E+01 0.107E-02 0.259E-02 0.787E-02 0.276E+01 0.726E+01 0.988E+03 -.418E+01 -.936E+01 -.994E+03 0.147E+01 0.219E+01 0.616E+01 0.582E-03 -.425E-03 0.609E-02 -.711E+00 -.106E+02 -.283E+03 0.230E+00 0.126E+02 0.278E+03 0.461E+00 -.205E+01 0.506E+01 0.105E-02 0.247E-02 0.774E-02 0.276E+01 0.726E+01 0.988E+03 -.418E+01 -.936E+01 -.994E+03 0.147E+01 0.219E+01 0.616E+01 0.536E-03 -.501E-03 0.898E-02 -.183E+03 0.109E+03 -.191E+03 0.218E+03 -.131E+03 0.182E+03 -.352E+02 0.216E+02 0.934E+01 0.204E-02 0.179E-02 0.100E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.309E+02 -.304E+02 0.141E+02 -.227E-02 -.239E-03 0.441E-02 -.183E+03 0.109E+03 -.191E+03 0.218E+03 -.131E+03 0.182E+03 -.352E+02 0.216E+02 0.934E+01 0.203E-02 0.183E-02 0.102E-01 0.205E+03 -.170E+03 0.109E+04 -.236E+03 0.201E+03 -.111E+04 0.309E+02 -.304E+02 0.141E+02 -.393E-04 -.428E-02 0.448E-02 -.229E+02 -.831E+02 -.838E+03 0.254E+02 0.936E+02 0.872E+03 -.252E+01 -.104E+02 -.332E+02 0.396E-02 0.363E-02 0.795E-02 0.845E+00 0.216E+03 0.127E+04 -.134E+01 -.254E+03 -.131E+04 0.499E+00 0.379E+02 0.380E+02 0.214E-02 0.147E-02 0.428E-02 -.229E+02 -.831E+02 -.838E+03 0.254E+02 0.936E+02 0.872E+03 -.252E+01 -.104E+02 -.332E+02 0.395E-02 0.356E-02 0.792E-02 0.845E+00 0.216E+03 0.127E+04 -.134E+01 -.254E+03 -.131E+04 0.499E+00 0.379E+02 0.380E+02 0.191E-02 -.260E-02 0.165E-02 -.334E+01 -.198E+03 0.611E+02 0.383E+01 0.237E+03 -.928E+02 -.506E+00 -.389E+02 0.316E+02 -.366E-02 -.140E-02 0.761E-02 0.531E+02 0.114E+03 0.500E+03 -.589E+02 -.127E+03 -.470E+03 0.582E+01 0.139E+02 -.303E+02 -.273E-02 -.181E-03 0.103E-01 -.334E+01 -.198E+03 0.611E+02 0.383E+01 0.237E+03 -.928E+02 -.506E+00 -.389E+02 0.316E+02 -.372E-02 -.173E-02 0.759E-02 0.531E+02 0.114E+03 0.500E+03 -.589E+02 -.127E+03 -.470E+03 0.582E+01 0.139E+02 -.303E+02 -.323E-02 -.256E-02 0.142E-01 0.176E+03 0.136E+03 -.227E+03 -.209E+03 -.163E+03 0.221E+03 0.326E+02 0.264E+02 0.668E+01 -.369E-02 -.174E-02 0.174E-01 -.249E+03 -.912E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.359E+02 -.181E+02 0.606E+01 -.764E-03 -.199E-02 0.670E-02 0.176E+03 0.136E+03 -.227E+03 -.209E+03 -.163E+03 0.221E+03 0.326E+02 0.264E+02 0.668E+01 -.372E-02 -.177E-02 0.172E-01 -.249E+03 -.912E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.359E+02 -.181E+02 0.606E+01 0.199E-02 0.221E-03 0.712E-02 -.243E+02 -.227E+02 0.237E+03 0.169E+02 0.242E+02 -.277E+03 0.745E+01 -.151E+01 0.392E+02 -.645E-02 0.157E-02 0.136E-01 0.261E+02 0.348E+02 0.570E+03 -.185E+02 -.441E+02 -.543E+03 -.767E+01 0.929E+01 -.269E+02 0.217E-02 0.440E-03 0.132E-01 -.243E+02 -.227E+02 0.237E+03 0.169E+02 0.242E+02 -.277E+03 0.745E+01 -.151E+01 0.392E+02 -.665E-02 0.846E-03 0.140E-01 0.261E+02 0.348E+02 0.570E+03 -.185E+02 -.441E+02 -.543E+03 -.767E+01 0.929E+01 -.269E+02 0.384E-02 -.279E-02 0.126E-01 -.281E+02 0.377E+02 0.664E+02 0.660E+02 -.563E+02 -.584E+02 -.380E+02 0.185E+02 -.805E+01 0.134E-02 0.345E-02 0.974E-02 0.559E+02 -.541E+02 0.791E+03 -.822E+02 0.673E+02 -.784E+03 0.263E+02 -.133E+02 -.702E+01 -.419E-02 -.625E-02 0.108E-01 -.281E+02 0.377E+02 0.664E+02 0.660E+02 -.563E+02 -.584E+02 -.380E+02 0.185E+02 -.805E+01 0.115E-02 0.409E-02 0.963E-02 0.559E+02 -.541E+02 0.791E+03 -.822E+02 0.673E+02 -.784E+03 0.263E+02 -.133E+02 -.702E+01 -.275E-02 -.189E-02 0.105E-01 0.388E+02 -.205E+02 0.202E+03 -.580E+02 0.386E+02 -.175E+03 0.192E+02 -.181E+02 -.271E+02 0.111E-02 0.221E-02 0.148E-01 -.480E+02 -.906E+01 0.493E+03 0.331E+02 -.644E+01 -.469E+03 0.149E+02 0.155E+02 -.248E+02 -.324E-03 -.447E-02 0.115E-01 0.388E+02 -.205E+02 0.202E+03 -.580E+02 0.386E+02 -.175E+03 0.192E+02 -.181E+02 -.271E+02 0.109E-02 0.147E-02 0.129E-01 -.480E+02 -.906E+01 0.493E+03 0.331E+02 -.644E+01 -.469E+03 0.149E+02 0.155E+02 -.248E+02 0.881E-03 -.459E-02 0.134E-01 0.902E+01 0.221E+01 -.745E+03 -.271E+02 -.635E+00 0.772E+03 0.181E+02 -.156E+01 -.271E+02 0.208E-02 0.264E-02 0.529E-02 0.433E+01 -.547E+00 -.107E+04 -.193E+02 0.252E+02 0.109E+04 0.150E+02 -.246E+02 -.242E+02 0.580E-02 -.718E-02 0.534E-02 0.902E+01 0.221E+01 -.745E+03 -.271E+02 -.635E+00 0.772E+03 0.181E+02 -.156E+01 -.271E+02 0.208E-02 0.258E-02 0.533E-02 0.433E+01 -.547E+00 -.107E+04 -.193E+02 0.252E+02 0.109E+04 0.150E+02 -.246E+02 -.242E+02 0.580E-02 -.719E-02 0.531E-02 0.822E+00 -.755E+01 -.796E+03 0.139E+02 0.969E+01 0.824E+03 -.148E+02 -.211E+01 -.285E+02 -.437E-02 0.327E-03 0.152E-01 -.293E+02 0.112E+02 -.105E+04 0.657E+02 -.470E+00 0.106E+04 -.363E+02 -.108E+02 -.510E+01 0.185E-02 0.660E-02 0.110E-01 0.822E+00 -.755E+01 -.796E+03 0.139E+02 0.969E+01 0.824E+03 -.148E+02 -.211E+01 -.285E+02 -.437E-02 0.377E-03 0.152E-01 -.293E+02 0.112E+02 -.105E+04 0.657E+02 -.470E+00 0.106E+04 -.363E+02 -.108E+02 -.510E+01 0.185E-02 0.660E-02 0.110E-01 -.131E+01 -.455E+02 -.108E+04 0.725E+01 0.590E+02 0.104E+04 -.593E+01 -.136E+02 0.393E+02 0.129E-01 -.830E-02 0.109E-01 0.941E+01 0.360E-01 -.448E+03 -.106E+02 0.490E+01 0.477E+03 0.118E+01 -.491E+01 -.289E+02 -.504E-02 0.402E-02 0.514E-02 -.131E+01 -.455E+02 -.108E+04 0.725E+01 0.590E+02 0.104E+04 -.593E+01 -.136E+02 0.393E+02 0.129E-01 -.829E-02 0.109E-01 0.941E+01 0.359E-01 -.448E+03 -.106E+02 0.490E+01 0.477E+03 0.118E+01 -.491E+01 -.289E+02 -.506E-02 0.409E-02 0.525E-02 0.127E+02 -.451E+02 -.274E+02 -.151E+02 0.506E+02 0.331E+02 0.242E+01 -.547E+01 -.568E+01 -.169E-04 -.287E-03 0.124E-02 0.377E+01 0.191E+02 0.173E+03 -.192E+01 -.223E+02 -.178E+03 -.181E+01 0.320E+01 0.504E+01 -.475E-03 0.610E-03 0.203E-02 0.127E+02 -.451E+02 -.274E+02 -.151E+02 0.506E+02 0.331E+02 0.242E+01 -.547E+01 -.568E+01 -.290E-04 -.333E-03 0.131E-02 0.377E+01 0.191E+02 0.173E+03 -.192E+01 -.223E+02 -.178E+03 -.181E+01 0.320E+01 0.504E+01 0.720E-04 -.120E-03 0.172E-02 -.452E+02 0.350E+02 -.211E+01 0.506E+02 -.400E+02 0.557E+01 -.541E+01 0.502E+01 -.348E+01 -.168E-03 0.516E-04 0.197E-02 0.380E+02 -.202E+02 0.124E+03 -.429E+02 0.250E+02 -.126E+03 0.493E+01 -.477E+01 0.178E+01 -.594E-04 0.457E-03 0.173E-02 -.452E+02 0.350E+02 -.211E+01 0.506E+02 -.400E+02 0.557E+01 -.541E+01 0.502E+01 -.348E+01 -.201E-03 -.605E-04 0.200E-02 0.380E+02 -.202E+02 0.124E+03 -.429E+02 0.250E+02 -.126E+03 0.493E+01 -.477E+01 0.178E+01 0.139E-03 -.196E-03 0.202E-02 0.614E+02 0.334E+02 0.584E+02 -.680E+02 -.370E+02 -.619E+02 0.656E+01 0.363E+01 0.360E+01 -.198E-05 0.357E-04 0.200E-02 -.371E+02 -.178E+02 0.114E+03 0.435E+02 0.211E+02 -.114E+03 -.638E+01 -.322E+01 -.858E+00 -.338E-04 -.270E-03 0.196E-02 0.614E+02 0.334E+02 0.584E+02 -.680E+02 -.370E+02 -.619E+02 0.656E+01 0.363E+01 0.360E+01 -.383E-04 0.184E-03 0.199E-02 -.371E+02 -.178E+02 0.114E+03 0.435E+02 0.211E+02 -.114E+03 -.638E+01 -.322E+01 -.858E+00 0.375E-03 0.367E-03 0.165E-02 0.264E+02 -.598E+02 -.118E+02 -.288E+02 0.674E+02 0.144E+02 0.236E+01 -.754E+01 -.257E+01 0.109E-03 -.227E-03 0.136E-02 -.118E+02 0.303E+02 0.195E+03 0.127E+02 -.365E+02 -.200E+03 -.903E+00 0.608E+01 0.468E+01 -.296E-03 -.224E-03 0.101E-02 0.264E+02 -.598E+02 -.118E+02 -.288E+02 0.674E+02 0.144E+02 0.236E+01 -.754E+01 -.257E+01 0.855E-04 -.159E-03 0.129E-02 -.118E+02 0.303E+02 0.195E+03 0.127E+02 -.365E+02 -.200E+03 -.903E+00 0.608E+01 0.468E+01 0.578E-04 0.834E-03 0.997E-03 -.670E+02 -.794E+00 0.606E+02 0.745E+02 -.644E-02 -.624E+02 -.761E+01 0.768E+00 0.174E+01 -.121E-03 0.140E-03 0.253E-02 -.146E+01 -.248E+01 0.156E+03 -.142E+01 0.294E+01 -.161E+03 0.289E+01 -.426E+00 0.457E+01 0.207E-04 -.265E-03 0.166E-02 -.670E+02 -.794E+00 0.606E+02 0.745E+02 -.644E-02 -.624E+02 -.761E+01 0.768E+00 0.174E+01 -.168E-03 0.125E-04 0.219E-02 -.146E+01 -.248E+01 0.156E+03 -.142E+01 0.294E+01 -.161E+03 0.289E+01 -.426E+00 0.457E+01 0.517E-03 -.297E-03 0.221E-02 0.327E+02 0.372E+02 0.827E+02 -.354E+02 -.420E+02 -.867E+02 0.280E+01 0.475E+01 0.402E+01 -.409E-04 0.104E-03 0.264E-02 -.603E+02 -.404E+02 0.107E+03 0.671E+02 0.448E+02 -.108E+03 -.673E+01 -.433E+01 0.128E+01 0.718E-04 -.326E-03 0.204E-02 0.327E+02 0.372E+02 0.827E+02 -.354E+02 -.420E+02 -.867E+02 0.280E+01 0.475E+01 0.402E+01 -.784E-05 0.639E-04 0.213E-02 -.603E+02 -.404E+02 0.107E+03 0.671E+02 0.448E+02 -.108E+03 -.673E+01 -.433E+01 0.128E+01 0.109E-03 -.220E-03 0.225E-02 0.385E+01 -.172E+02 -.479E+02 -.502E+01 0.212E+02 0.427E+02 0.115E+01 -.400E+01 0.515E+01 0.227E-03 0.139E-03 0.104E-02 0.168E+02 0.736E+02 -.166E+03 -.180E+02 -.815E+02 0.165E+03 0.122E+01 0.794E+01 0.813E+00 0.367E-03 0.301E-03 0.144E-02 0.385E+01 -.172E+02 -.479E+02 -.502E+01 0.212E+02 0.427E+02 0.115E+01 -.400E+01 0.515E+01 0.226E-03 0.129E-03 0.105E-02 0.168E+02 0.736E+02 -.166E+03 -.180E+02 -.815E+02 0.165E+03 0.122E+01 0.794E+01 0.813E+00 0.367E-03 0.301E-03 0.144E-02 -.513E+02 0.175E+02 -.964E+02 0.576E+02 -.216E+02 0.946E+02 -.623E+01 0.400E+01 0.174E+01 0.259E-03 0.295E-05 0.106E-02 -.487E+02 -.810E+01 -.135E+03 0.547E+02 0.946E+01 0.131E+03 -.588E+01 -.137E+01 0.393E+01 0.793E-04 -.450E-03 0.167E-02 -.513E+02 0.175E+02 -.964E+02 0.576E+02 -.216E+02 0.946E+02 -.623E+01 0.400E+01 0.174E+01 0.256E-03 -.801E-05 0.107E-02 -.487E+02 -.810E+01 -.135E+03 0.547E+02 0.946E+01 0.131E+03 -.588E+01 -.137E+01 0.393E+01 0.782E-04 -.454E-03 0.166E-02 0.404E+02 0.189E+02 -.114E+03 -.458E+02 -.229E+02 0.113E+03 0.543E+01 0.407E+01 0.126E+01 -.345E-03 -.194E-03 0.154E-02 0.702E+02 -.229E+02 -.218E+03 -.773E+02 0.252E+02 0.222E+03 0.711E+01 -.227E+01 -.369E+01 -.232E-03 0.250E-03 0.150E-02 0.404E+02 0.189E+02 -.114E+03 -.458E+02 -.229E+02 0.113E+03 0.543E+01 0.407E+01 0.126E+01 -.346E-03 -.184E-03 0.154E-02 0.702E+02 -.229E+02 -.218E+03 -.773E+02 0.252E+02 0.222E+03 0.711E+01 -.227E+01 -.369E+01 -.232E-03 0.251E-03 0.150E-02 -.154E+00 -.248E+02 -.481E+02 0.107E+01 0.294E+02 0.423E+02 -.807E+00 -.452E+01 0.580E+01 -.196E-03 0.490E-03 0.111E-02 0.628E+01 0.495E+02 -.130E+03 -.798E+01 -.553E+02 0.126E+03 0.166E+01 0.589E+01 0.402E+01 -.104E-03 -.122E-03 0.122E-02 -.154E+00 -.248E+02 -.481E+02 0.107E+01 0.294E+02 0.423E+02 -.807E+00 -.452E+01 0.580E+01 -.197E-03 0.500E-03 0.110E-02 0.628E+01 0.495E+02 -.130E+03 -.798E+01 -.553E+02 0.126E+03 0.166E+01 0.589E+01 0.402E+01 -.104E-03 -.123E-03 0.123E-02 0.703E+02 -.160E+02 -.228E+03 -.771E+02 0.174E+02 0.233E+03 0.682E+01 -.132E+01 -.455E+01 0.356E-03 -.342E-03 0.138E-02 0.368E+02 0.162E+01 0.704E+00 -.431E+02 -.205E+01 -.584E+01 0.624E+01 0.461E+00 0.513E+01 -.568E-04 0.535E-04 0.115E-02 0.703E+02 -.160E+02 -.228E+03 -.771E+02 0.174E+02 0.233E+03 0.682E+01 -.132E+01 -.455E+01 0.356E-03 -.341E-03 0.138E-02 0.368E+02 0.162E+01 0.704E+00 -.431E+02 -.205E+01 -.584E+01 0.624E+01 0.461E+00 0.513E+01 -.615E-04 0.715E-04 0.118E-02 -.594E+02 0.294E+02 -.234E+03 0.653E+02 -.328E+02 0.238E+03 -.586E+01 0.341E+01 -.485E+01 -.305E-03 0.295E-03 0.352E-03 -.322E+02 0.143E+02 -.172E+02 0.386E+02 -.162E+02 0.136E+02 -.631E+01 0.192E+01 0.361E+01 0.948E-04 0.203E-04 0.969E-03 -.594E+02 0.294E+02 -.234E+03 0.653E+02 -.328E+02 0.238E+03 -.586E+01 0.341E+01 -.485E+01 -.305E-03 0.294E-03 0.352E-03 -.322E+02 0.143E+02 -.172E+02 0.386E+02 -.162E+02 0.136E+02 -.631E+01 0.192E+01 0.361E+01 0.955E-04 0.671E-05 0.940E-03 ----------------------------------------------------------------------------------------------- 0.124E+02 0.649E+02 0.810E+02 0.597E-12 0.462E-13 0.173E-11 -.124E+02 -.649E+02 -.815E+02 0.155E-01 -.105E-01 0.510E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07513 -0.09013 15.10029 -0.052329 -0.038001 0.004406 3.53011 4.86017 15.10029 -0.052329 -0.038001 0.004406 6.82635 9.10654 21.18367 0.024362 0.008611 0.023038 3.22112 4.15624 21.18367 0.024362 0.008611 0.023038 3.15693 8.10988 18.84504 -0.012915 -0.026188 0.136959 3.86193 1.66549 12.56575 0.051539 0.102138 -0.042433 6.76216 3.15959 18.84504 -0.012915 -0.026188 0.136959 0.25669 6.61578 12.56575 0.051539 0.102138 -0.042433 0.78369 2.33304 18.65946 -0.055358 0.010013 0.084478 6.43545 7.65840 12.37357 -0.019497 0.001993 0.042584 4.38892 7.28334 18.65946 -0.055358 0.010013 0.084478 2.83021 2.70810 12.37357 -0.019497 0.001993 0.042584 3.18958 8.66599 20.29332 -0.036110 0.038012 -0.058573 3.84575 0.62580 11.56599 0.000754 -0.059755 0.000590 6.79482 3.71570 20.29332 -0.036110 0.038012 -0.058573 0.24051 5.57610 11.56599 0.000754 -0.059755 0.000590 3.11291 9.22795 17.92729 -0.017771 -0.005126 -0.018421 3.61297 1.02356 13.97489 0.022974 -0.025850 0.030599 6.71815 4.27766 17.92729 -0.017771 -0.005126 -0.018421 0.00774 5.97386 13.97489 0.022974 -0.025850 0.030599 1.97270 7.20524 18.76906 0.017991 -0.056221 0.027007 5.21590 2.33239 12.68073 -0.039642 0.013871 -0.004123 5.57793 2.25495 18.76906 0.017991 -0.056221 0.027007 1.61067 7.28269 12.68073 -0.039642 0.013871 -0.004123 1.37905 0.76248 16.35537 0.028232 0.007234 0.019317 5.39741 8.95482 14.32556 -0.022973 -0.047507 0.000853 4.98428 5.71277 16.35537 0.028232 0.007234 0.019317 1.79218 4.00452 14.32556 -0.022973 -0.047507 0.000853 2.23860 4.92592 16.90716 -0.046253 -0.068074 -0.023814 4.85353 4.83296 13.63755 -0.003186 -0.093838 -0.053563 5.84383 -0.02438 16.90716 -0.046253 -0.068074 -0.023814 1.24830 9.78326 13.63755 -0.003186 -0.093838 -0.053563 0.55323 7.85219 15.77068 -0.026358 0.021336 0.014577 6.63761 1.94550 14.72841 -0.008568 -0.041152 0.048987 4.15846 2.90189 15.77068 -0.026358 0.021336 0.014577 3.03237 6.89579 14.72841 -0.008568 -0.041152 0.048987 1.13647 0.59930 20.57257 0.006059 0.000667 0.025921 1.22022 7.97633 21.94186 0.039537 -0.025489 0.053773 4.74170 5.54959 20.57257 0.006059 0.000667 0.025921 4.82546 3.02603 21.94186 0.039537 -0.025489 0.053773 1.59901 5.35600 20.73171 -0.046469 0.031100 0.026900 1.95928 2.70540 22.13790 0.007384 -0.053376 -0.079532 5.20425 0.40570 20.73171 -0.046469 0.031100 0.026900 5.56452 7.65570 22.13790 0.007384 -0.053376 -0.079532 3.27997 5.17937 23.11434 0.017295 0.017882 0.012039 3.21880 3.11065 19.47205 0.005795 0.040019 0.068274 6.88521 0.22907 23.11434 0.017295 0.017882 0.012039 6.82404 8.06094 19.47205 0.005795 0.040019 0.068274 1.10048 1.39493 17.04461 -0.005773 0.003905 -0.005264 5.70103 8.43248 13.49002 0.046625 0.050912 0.040864 4.70571 6.34523 17.04461 -0.005773 0.003905 -0.005264 2.09580 3.48218 13.49002 0.046625 0.050912 0.040864 2.02158 0.16789 16.79555 -0.034214 0.019853 -0.037910 4.70281 9.63533 14.05940 0.042455 0.031001 -0.018023 5.62681 5.11818 16.79555 -0.034214 0.019853 -0.037910 1.09757 4.68504 14.05940 0.042455 0.031001 -0.018023 1.45259 4.52088 16.48998 -0.025338 -0.014466 0.018224 5.74890 5.26715 13.75301 0.004027 0.047959 0.008259 5.05782 9.47117 16.48998 -0.025338 -0.014466 0.018224 2.14366 0.31686 13.75301 0.004027 0.047959 0.008259 1.94183 5.80920 17.19962 -0.019326 0.059341 -0.035791 4.98426 4.04637 13.04713 -0.033265 -0.038165 0.018113 5.54707 0.85891 17.19962 -0.019326 0.059341 -0.035791 1.37903 8.99667 13.04713 -0.033265 -0.038165 0.018113 1.51139 7.75193 15.54428 -0.042607 -0.007648 -0.022768 6.07741 2.04415 13.84439 -0.000665 0.015086 -0.014282 5.11662 2.80163 15.54428 -0.042607 -0.007648 -0.022768 2.47218 6.99445 13.84439 -0.000665 0.015086 -0.014282 0.15583 7.14473 15.15624 0.080326 0.001159 -0.002813 0.24025 2.47152 14.56417 0.018354 0.015625 0.008344 3.76106 2.19444 15.15624 0.080326 0.001159 -0.002813 3.84548 7.42181 14.56417 0.018354 0.015625 0.008344 0.96651 1.21298 19.77539 -0.021496 -0.027975 -0.014953 1.07887 7.00937 21.83297 0.036942 0.013389 -0.083939 4.57174 6.16327 19.77539 -0.021496 -0.027975 -0.014953 4.68410 2.05907 21.83297 0.036942 0.013389 -0.083939 1.94946 0.07666 20.33469 -0.006509 -0.067863 0.008033 2.03592 8.15274 21.38125 0.004138 0.000443 -0.053199 5.55470 5.02695 20.33469 -0.006509 -0.067863 0.008033 5.64115 3.20244 21.38125 0.004138 0.000443 -0.053199 0.80485 4.76191 20.53018 0.018010 -0.009110 -0.017395 1.12175 2.96484 22.56077 0.030238 0.003341 -0.033489 4.41008 -0.18839 20.53018 0.018010 -0.009110 -0.017395 4.72699 7.91513 22.56077 0.030238 0.003341 -0.033489 1.70113 5.96240 19.94083 0.121964 0.038055 -0.009426 1.71231 1.90256 21.58838 -0.033849 0.073152 -0.023948 5.30636 1.01211 19.94083 0.121964 0.038055 -0.009426 5.31754 6.85286 21.58838 -0.033849 0.073152 -0.023948 2.48824 5.31917 23.66620 0.007590 0.027261 -0.055416 2.46576 3.05258 18.84226 -0.067372 0.050769 0.020030 6.09347 0.36888 23.66620 0.007590 0.027261 -0.055416 6.07100 8.00288 18.84226 -0.067372 0.050769 0.020030 0.34210 -0.17137 23.70275 0.025549 -0.069149 -0.032496 0.44811 7.80757 18.99222 0.019704 0.030825 -0.000595 3.94733 4.77892 23.70275 0.025549 -0.069149 -0.032496 4.05335 2.85728 18.99222 0.019704 0.030825 -0.000595 ----------------------------------------------------------------------------------- total drift: -0.000781 0.000902 0.001903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4075168921 eV energy without entropy= -504.3879128490 energy(sigma->0) = -504.39771487 d Force = 0.1090706E-01[ 0.717E-02, 0.146E-01] d Energy = 0.1089344E-01 0.136E-04 d Force =-0.2276022E+02[-0.227E+02,-0.228E+02] d Ewald =-0.2276021E+02-0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010893 1 .order -0.010907 -0.014646 -0.007168 (g-gl).g = 0.352E-01 g.g = 0.399E-01 gl.gl = 0.514E-01 g(Force) = 0.399E-01 g(Stress)= 0.000E+00 ortho = 0.308E-02 gamma = 0.68620 trial = 0.34893 opt step = 0.68336 (harmonic = 0.68336) maximal distance =0.01475194 next E = -504.410965 (d E = -0.01434) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3176457E-02 (-0.3094217E+00) number of electron 319.9999995 magnetization augmentation part 24.2801300 magnetization free energy = -0.499246288756E+03 energy without entropy= -0.499227863080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7939409E-02 (-0.6551258E-02) number of electron 319.9999995 magnetization augmentation part 24.2502216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5853 0.5853 free energy = -0.499254228165E+03 energy without entropy= -0.499232686850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2758660E-03 (-0.4998976E-03) number of electron 319.9999995 magnetization augmentation part 24.3020498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 1.0769 0.2312 free energy = -0.499254504031E+03 energy without entropy= -0.499242402712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2974502E-02 (-0.1438440E-03) number of electron 319.9999995 magnetization augmentation part 24.2669414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 1.9022 0.9712 0.2089 free energy = -0.499251529529E+03 energy without entropy= -0.499230957555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9862421E-04 (-0.8018030E-04) number of electron 319.9999995 magnetization augmentation part 24.2789375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 2.1910 0.9215 0.9215 0.2064 free energy = -0.499251430905E+03 energy without entropy= -0.499232892328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6172084E-04 (-0.2646060E-04) number of electron 319.9999995 magnetization augmentation part 24.2732738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.2377 0.9190 0.9190 0.2062 0.3881 free energy = -0.499251369184E+03 energy without entropy= -0.499231810783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8867166E-05 (-0.4808184E-04) number of electron 319.9999995 magnetization augmentation part 24.2734815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 2.3318 1.0582 1.0582 0.8180 0.2063 0.1538 free energy = -0.499251378051E+03 energy without entropy= -0.499231846042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1680941E-04 (-0.1621550E-04) number of electron 319.9999995 magnetization augmentation part 24.2742159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 2.3977 1.3207 1.3207 0.8872 0.8872 0.2063 0.1516 free energy = -0.499251361242E+03 energy without entropy= -0.499231930351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4367794E-06 (-0.5625655E-06) number of electron 319.9999995 magnetization augmentation part 24.2742159 magnetization free energy = -0.499251361679E+03 energy without entropy= -0.499231832709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5174 2 -41.5175 3 -44.6334 4 -44.6334 5 -99.8700 6 -96.0456 7 -99.8700 8 -96.0456 9 -79.6107 10 -75.7500 11 -79.6107 12 -75.7499 13 -79.8072 14 -75.3795 15 -79.8072 16 -75.3796 17 -79.2510 18 -76.1782 19 -79.2510 20 -76.1781 21 -79.5718 22 -75.9950 23 -79.5718 24 -75.9951 25 -78.3540 26 -77.0757 27 -78.3540 28 -77.0757 29 -78.7270 30 -76.5378 31 -78.7270 32 -76.5378 33 -77.4370 34 -77.4050 35 -77.4370 36 -77.4049 37 -80.6132 38 -80.6683 39 -80.6132 40 -80.6683 41 -80.5088 42 -80.8645 43 -80.5088 44 -80.8645 45 -81.6932 46 -79.8309 47 -81.6932 48 -79.8309 49 -42.3069 50 -39.6550 51 -42.3069 52 -39.6550 53 -42.0789 54 -40.1529 55 -42.0789 56 -40.1529 57 -42.4185 58 -39.7229 59 -42.4185 60 -39.7229 61 -42.5222 62 -39.8586 63 -42.5222 64 -39.8586 65 -41.1320 66 -39.6539 67 -41.1320 68 -39.6539 69 -40.2965 70 -41.1864 71 -40.2965 72 -41.1864 73 -43.3114 74 -44.3366 75 -43.3114 76 -44.3366 77 -43.9853 78 -43.8098 79 -43.9853 80 -43.8098 81 -43.4765 82 -44.9134 83 -43.4765 84 -44.9134 85 -43.6551 86 -43.8609 87 -43.6551 88 -43.8609 89 -45.5165 90 -43.2685 91 -45.5165 92 -43.2685 93 -45.4127 94 -43.0205 95 -45.4127 96 -43.0205 E-fermi : -1.8714 XC(G=0): -4.3480 alpha+bet : -3.1374 Fermi energy: -1.8714257036 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2791 2.00000 2 -28.2635 2.00000 3 -26.3610 2.00000 4 -26.3532 2.00000 5 -25.6219 2.00000 6 -25.5741 2.00000 7 -25.4188 2.00000 8 -25.3710 2.00000 9 -25.2176 2.00000 10 -25.0796 2.00000 11 -25.0046 2.00000 12 -24.9832 2.00000 13 -24.5128 2.00000 14 -24.5079 2.00000 15 -24.4839 2.00000 16 -24.4650 2.00000 17 -24.1720 2.00000 18 -24.1494 2.00000 19 -24.1070 2.00000 20 -24.0870 2.00000 21 -23.9131 2.00000 22 -23.8268 2.00000 23 -23.4534 2.00000 24 -23.4381 2.00000 25 -23.1150 2.00000 26 -23.0987 2.00000 27 -22.1797 2.00000 28 -22.1674 2.00000 29 -21.8488 2.00000 30 -21.8450 2.00000 31 -21.6038 2.00000 32 -21.5170 2.00000 33 -21.2422 2.00000 34 -21.1537 2.00000 35 -20.3736 2.00000 36 -20.3481 2.00000 37 -20.3279 2.00000 38 -20.2892 2.00000 39 -20.1657 2.00000 40 -20.0755 2.00000 41 -14.5887 2.00000 42 -14.2220 2.00000 43 -14.1728 2.00000 44 -14.1560 2.00000 45 -13.6145 2.00000 46 -13.4406 2.00000 47 -13.3075 2.00000 48 -13.2309 2.00000 49 -13.1700 2.00000 50 -12.8976 2.00000 51 -12.8387 2.00000 52 -12.6713 2.00000 53 -12.5863 2.00000 54 -12.5198 2.00000 55 -11.8219 2.00000 56 -11.6882 2.00000 57 -11.5865 2.00000 58 -11.4763 2.00000 59 -11.3891 2.00000 60 -11.3647 2.00000 61 -11.2943 2.00000 62 -11.2899 2.00000 63 -11.1773 2.00000 64 -11.0186 2.00000 65 -10.8453 2.00000 66 -10.8030 2.00000 67 -10.6040 2.00000 68 -10.5758 2.00000 69 -10.4837 2.00000 70 -10.3684 2.00000 71 -10.1588 2.00000 72 -10.1049 2.00000 73 -10.0340 2.00000 74 -10.0008 2.00000 75 -9.9632 2.00000 76 -9.9533 2.00000 77 -9.9110 2.00000 78 -9.7700 2.00000 79 -9.6171 2.00000 80 -9.5930 2.00000 81 -9.5837 2.00000 82 -9.4769 2.00000 83 -9.4705 2.00000 84 -9.4160 2.00000 85 -9.1330 2.00000 86 -8.6774 2.00000 87 -8.6462 2.00000 88 -8.4946 2.00000 89 -8.4931 2.00000 90 -8.3824 2.00000 91 -8.3672 2.00000 92 -8.3038 2.00000 93 -8.2342 2.00000 94 -8.1857 2.00000 95 -8.1542 2.00000 96 -8.1533 2.00000 97 -8.0728 2.00000 98 -8.0110 2.00000 99 -7.9505 2.00000 100 -7.8339 2.00000 101 -7.7994 2.00000 102 -7.7764 2.00000 103 -7.7291 2.00000 104 -7.7247 2.00000 105 -7.6861 2.00000 106 -7.6597 2.00000 107 -7.6118 2.00000 108 -7.5848 2.00000 109 -7.5746 2.00000 110 -7.5397 2.00000 111 -7.5051 2.00000 112 -7.4824 2.00000 113 -7.4168 2.00000 114 -7.2370 2.00000 115 -7.0958 2.00000 116 -6.9346 2.00000 117 -6.8375 2.00000 118 -6.8094 2.00000 119 -6.7248 2.00000 120 -6.7021 2.00000 121 -6.6442 2.00000 122 -6.6439 2.00000 123 -6.5536 2.00000 124 -6.4281 2.00000 125 -6.3011 2.00000 126 -6.1064 2.00000 127 -6.0284 2.00000 128 -5.9958 2.00000 129 -5.9345 2.00000 130 -5.9169 2.00000 131 -5.8676 2.00000 132 -5.7974 2.00000 133 -5.5458 2.00000 134 -5.5018 2.00000 135 -5.2335 2.00000 136 -5.2149 2.00000 137 -4.9761 2.00000 138 -4.9305 2.00000 139 -4.8465 2.00000 140 -4.6975 2.00000 141 -4.5746 2.00000 142 -4.4334 2.00000 143 -4.4240 2.00000 144 -4.3415 2.00000 145 -4.2350 2.00000 146 -4.1966 2.00000 147 -3.9649 2.00000 148 -3.9265 2.00000 149 -3.8144 2.00000 150 -3.8124 2.00000 151 -3.7205 2.00000 152 -3.7191 2.00000 153 -3.4663 2.00000 154 -3.4018 2.00000 155 -2.5139 2.00000 156 -2.4245 2.00000 157 -2.2275 2.00000 158 -2.1488 2.00000 159 -1.9404 1.94909 160 -1.9106 1.73228 161 -1.8855 1.30930 162 -0.7859 0.00000 163 -0.0641 0.00000 164 0.0063 0.00000 165 0.7106 0.00000 166 0.9590 0.00000 167 1.2911 0.00000 168 1.5857 0.00000 169 1.6509 0.00000 170 1.6737 0.00000 171 2.0168 0.00000 172 2.0567 0.00000 173 2.3178 0.00000 174 2.4204 0.00000 175 2.4941 0.00000 176 2.6876 0.00000 177 2.6926 0.00000 178 2.8126 0.00000 179 2.9441 0.00000 180 3.0526 0.00000 181 3.0526 0.00000 182 3.1080 0.00000 183 3.1137 0.00000 184 3.2964 0.00000 185 3.3360 0.00000 186 3.4210 0.00000 187 3.5992 0.00000 188 3.6134 0.00000 189 3.6839 0.00000 190 3.7648 0.00000 191 3.7840 0.00000 192 3.8885 0.00000 193 4.0492 0.00000 194 4.1068 0.00000 195 4.1951 0.00000 196 4.2049 0.00000 197 4.2290 0.00000 198 4.3618 0.00000 199 4.4620 0.00000 200 4.5224 0.00000 201 4.5487 0.00000 202 4.7492 0.00000 203 4.8486 0.00000 204 4.8595 0.00000 205 4.9283 0.00000 206 4.9606 0.00000 207 5.1177 0.00000 208 5.1477 0.00000 209 5.2478 0.00000 210 5.3520 0.00000 211 5.3672 0.00000 212 5.3791 0.00000 213 5.4409 0.00000 214 5.5020 0.00000 215 5.5538 0.00000 216 5.5822 0.00000 217 5.6693 0.00000 218 5.6825 0.00000 219 5.7368 0.00000 220 5.7809 0.00000 221 5.8157 0.00000 222 5.8281 0.00000 223 5.8861 0.00000 224 5.8962 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2730 2.00000 2 -28.2652 2.00000 3 -26.3588 2.00000 4 -26.3549 2.00000 5 -25.6109 2.00000 6 -25.5872 2.00000 7 -25.4062 2.00000 8 -25.3833 2.00000 9 -25.1874 2.00000 10 -25.1141 2.00000 11 -25.0110 2.00000 12 -24.9991 2.00000 13 -24.5547 2.00000 14 -24.5500 2.00000 15 -24.4785 2.00000 16 -24.4691 2.00000 17 -24.2157 2.00000 18 -24.2131 2.00000 19 -24.0047 2.00000 20 -23.9810 2.00000 21 -23.8834 2.00000 22 -23.8258 2.00000 23 -23.4530 2.00000 24 -23.4453 2.00000 25 -23.1095 2.00000 26 -23.1010 2.00000 27 -22.1739 2.00000 28 -22.1672 2.00000 29 -21.8736 2.00000 30 -21.8699 2.00000 31 -21.5625 2.00000 32 -21.5173 2.00000 33 -21.2162 2.00000 34 -21.1756 2.00000 35 -20.3573 2.00000 36 -20.3456 2.00000 37 -20.3356 2.00000 38 -20.3155 2.00000 39 -20.1367 2.00000 40 -20.0917 2.00000 41 -14.5868 2.00000 42 -14.4313 2.00000 43 -14.1702 2.00000 44 -14.1612 2.00000 45 -13.6092 2.00000 46 -13.5099 2.00000 47 -13.2986 2.00000 48 -13.2340 2.00000 49 -13.0466 2.00000 50 -12.9846 2.00000 51 -12.8978 2.00000 52 -12.8144 2.00000 53 -12.4994 2.00000 54 -12.4124 2.00000 55 -11.7821 2.00000 56 -11.7670 2.00000 57 -11.4773 2.00000 58 -11.4477 2.00000 59 -11.3566 2.00000 60 -11.3347 2.00000 61 -11.1927 2.00000 62 -11.1714 2.00000 63 -11.0577 2.00000 64 -10.9930 2.00000 65 -10.8259 2.00000 66 -10.7178 2.00000 67 -10.7107 2.00000 68 -10.6141 2.00000 69 -10.5032 2.00000 70 -10.4443 2.00000 71 -10.1636 2.00000 72 -10.0690 2.00000 73 -9.9884 2.00000 74 -9.9836 2.00000 75 -9.9559 2.00000 76 -9.9048 2.00000 77 -9.8301 2.00000 78 -9.8025 2.00000 79 -9.7165 2.00000 80 -9.6475 2.00000 81 -9.5684 2.00000 82 -9.4853 2.00000 83 -9.4447 2.00000 84 -9.3715 2.00000 85 -9.1069 2.00000 86 -8.8317 2.00000 87 -8.6076 2.00000 88 -8.4953 2.00000 89 -8.4918 2.00000 90 -8.3947 2.00000 91 -8.3824 2.00000 92 -8.3299 2.00000 93 -8.2256 2.00000 94 -8.1862 2.00000 95 -8.1014 2.00000 96 -8.0868 2.00000 97 -8.0344 2.00000 98 -7.9972 2.00000 99 -7.9635 2.00000 100 -7.9413 2.00000 101 -7.8649 2.00000 102 -7.8571 2.00000 103 -7.7894 2.00000 104 -7.7606 2.00000 105 -7.7162 2.00000 106 -7.6304 2.00000 107 -7.5960 2.00000 108 -7.5637 2.00000 109 -7.5597 2.00000 110 -7.5063 2.00000 111 -7.4707 2.00000 112 -7.4682 2.00000 113 -7.4468 2.00000 114 -7.3581 2.00000 115 -7.0159 2.00000 116 -6.9730 2.00000 117 -6.8137 2.00000 118 -6.8086 2.00000 119 -6.7146 2.00000 120 -6.6848 2.00000 121 -6.6825 2.00000 122 -6.6508 2.00000 123 -6.4133 2.00000 124 -6.3966 2.00000 125 -6.2514 2.00000 126 -6.1520 2.00000 127 -6.0990 2.00000 128 -6.0685 2.00000 129 -5.9319 2.00000 130 -5.9286 2.00000 131 -5.8970 2.00000 132 -5.8962 2.00000 133 -5.5758 2.00000 134 -5.5356 2.00000 135 -5.2193 2.00000 136 -5.2008 2.00000 137 -4.9840 2.00000 138 -4.9580 2.00000 139 -4.8470 2.00000 140 -4.7846 2.00000 141 -4.5247 2.00000 142 -4.4671 2.00000 143 -4.3688 2.00000 144 -4.3206 2.00000 145 -4.2498 2.00000 146 -4.2460 2.00000 147 -3.9532 2.00000 148 -3.9468 2.00000 149 -3.8060 2.00000 150 -3.7944 2.00000 151 -3.7335 2.00000 152 -3.7287 2.00000 153 -3.4407 2.00000 154 -3.4066 2.00000 155 -2.4840 2.00000 156 -2.4406 2.00000 157 -2.2038 2.00000 158 -2.1656 2.00000 159 -1.9389 1.94381 160 -1.9239 1.86203 161 -1.5295 0.00000 162 -0.7632 0.00000 163 -0.1839 0.00000 164 0.2172 0.00000 165 0.4473 0.00000 166 0.6739 0.00000 167 1.1688 0.00000 168 1.3649 0.00000 169 1.4955 0.00000 170 1.9457 0.00000 171 2.0167 0.00000 172 2.2643 0.00000 173 2.3505 0.00000 174 2.5226 0.00000 175 2.6049 0.00000 176 2.6408 0.00000 177 2.7755 0.00000 178 2.8433 0.00000 179 3.0483 0.00000 180 3.0848 0.00000 181 3.1162 0.00000 182 3.2431 0.00000 183 3.2578 0.00000 184 3.2804 0.00000 185 3.3855 0.00000 186 3.4217 0.00000 187 3.5052 0.00000 188 3.6617 0.00000 189 3.7575 0.00000 190 3.7758 0.00000 191 3.8206 0.00000 192 3.8380 0.00000 193 4.0529 0.00000 194 4.0739 0.00000 195 4.1536 0.00000 196 4.3323 0.00000 197 4.4130 0.00000 198 4.4574 0.00000 199 4.4755 0.00000 200 4.5942 0.00000 201 4.6027 0.00000 202 4.6394 0.00000 203 4.7481 0.00000 204 4.7686 0.00000 205 4.7879 0.00000 206 4.9813 0.00000 207 5.0218 0.00000 208 5.1194 0.00000 209 5.1523 0.00000 210 5.2209 0.00000 211 5.3463 0.00000 212 5.4052 0.00000 213 5.4304 0.00000 214 5.4519 0.00000 215 5.4695 0.00000 216 5.5645 0.00000 217 5.6821 0.00000 218 5.6829 0.00000 219 5.7259 0.00000 220 5.7317 0.00000 221 5.8596 0.00000 222 5.8624 0.00000 223 5.9480 0.00000 224 5.9978 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2714 2.00000 2 -28.2714 2.00000 3 -26.3570 2.00000 4 -26.3570 2.00000 5 -25.5975 2.00000 6 -25.5975 2.00000 7 -25.4104 2.00000 8 -25.4104 2.00000 9 -25.1160 2.00000 10 -25.1160 2.00000 11 -25.0131 2.00000 12 -25.0131 2.00000 13 -24.5106 2.00000 14 -24.5106 2.00000 15 -24.4746 2.00000 16 -24.4745 2.00000 17 -24.1651 2.00000 18 -24.1651 2.00000 19 -24.0950 2.00000 20 -24.0950 2.00000 21 -23.8649 2.00000 22 -23.8649 2.00000 23 -23.4462 2.00000 24 -23.4462 2.00000 25 -23.1074 2.00000 26 -23.1074 2.00000 27 -22.1740 2.00000 28 -22.1740 2.00000 29 -21.8473 2.00000 30 -21.8473 2.00000 31 -21.5590 2.00000 32 -21.5590 2.00000 33 -21.2016 2.00000 34 -21.2016 2.00000 35 -20.3576 2.00000 36 -20.3575 2.00000 37 -20.3085 2.00000 38 -20.3085 2.00000 39 -20.1207 2.00000 40 -20.1207 2.00000 41 -14.4477 2.00000 42 -14.4477 2.00000 43 -14.1656 2.00000 44 -14.1656 2.00000 45 -13.4136 2.00000 46 -13.4136 2.00000 47 -13.2903 2.00000 48 -13.2903 2.00000 49 -13.0602 2.00000 50 -13.0602 2.00000 51 -12.7991 2.00000 52 -12.7991 2.00000 53 -12.5766 2.00000 54 -12.5766 2.00000 55 -11.6818 2.00000 56 -11.6818 2.00000 57 -11.5387 2.00000 58 -11.5387 2.00000 59 -11.4305 2.00000 60 -11.4305 2.00000 61 -11.2469 2.00000 62 -11.2469 2.00000 63 -11.0713 2.00000 64 -11.0713 2.00000 65 -10.7732 2.00000 66 -10.7732 2.00000 67 -10.6436 2.00000 68 -10.6436 2.00000 69 -10.5563 2.00000 70 -10.5563 2.00000 71 -10.1081 2.00000 72 -10.1081 2.00000 73 -10.0256 2.00000 74 -10.0256 2.00000 75 -9.9350 2.00000 76 -9.9350 2.00000 77 -9.6785 2.00000 78 -9.6785 2.00000 79 -9.6310 2.00000 80 -9.6310 2.00000 81 -9.5987 2.00000 82 -9.5987 2.00000 83 -9.4622 2.00000 84 -9.4622 2.00000 85 -8.9672 2.00000 86 -8.9672 2.00000 87 -8.5397 2.00000 88 -8.5397 2.00000 89 -8.4125 2.00000 90 -8.4124 2.00000 91 -8.3131 2.00000 92 -8.3131 2.00000 93 -8.2549 2.00000 94 -8.2549 2.00000 95 -8.1116 2.00000 96 -8.1116 2.00000 97 -8.0320 2.00000 98 -8.0320 2.00000 99 -7.9073 2.00000 100 -7.9073 2.00000 101 -7.8093 2.00000 102 -7.8093 2.00000 103 -7.6668 2.00000 104 -7.6668 2.00000 105 -7.6238 2.00000 106 -7.6238 2.00000 107 -7.5896 2.00000 108 -7.5896 2.00000 109 -7.5782 2.00000 110 -7.5782 2.00000 111 -7.5269 2.00000 112 -7.5269 2.00000 113 -7.3615 2.00000 114 -7.3615 2.00000 115 -7.0667 2.00000 116 -7.0667 2.00000 117 -6.8440 2.00000 118 -6.8439 2.00000 119 -6.7148 2.00000 120 -6.7148 2.00000 121 -6.6439 2.00000 122 -6.6439 2.00000 123 -6.4499 2.00000 124 -6.4499 2.00000 125 -6.1502 2.00000 126 -6.1502 2.00000 127 -6.0502 2.00000 128 -6.0502 2.00000 129 -5.9286 2.00000 130 -5.9286 2.00000 131 -5.8310 2.00000 132 -5.8310 2.00000 133 -5.5160 2.00000 134 -5.5160 2.00000 135 -5.2356 2.00000 136 -5.2356 2.00000 137 -4.9516 2.00000 138 -4.9516 2.00000 139 -4.7476 2.00000 140 -4.7476 2.00000 141 -4.4953 2.00000 142 -4.4953 2.00000 143 -4.3868 2.00000 144 -4.3868 2.00000 145 -4.2484 2.00000 146 -4.2484 2.00000 147 -3.9450 2.00000 148 -3.9449 2.00000 149 -3.7923 2.00000 150 -3.7922 2.00000 151 -3.7426 2.00000 152 -3.7426 2.00000 153 -3.4311 2.00000 154 -3.4311 2.00000 155 -2.4650 2.00000 156 -2.4650 2.00000 157 -2.1871 2.00000 158 -2.1871 2.00000 159 -1.9285 1.89361 160 -1.9285 1.89338 161 -1.4958 0.00000 162 -1.4958 0.00000 163 0.3213 0.00000 164 0.3213 0.00000 165 0.9120 0.00000 166 0.9120 0.00000 167 1.2232 0.00000 168 1.2232 0.00000 169 1.5199 0.00000 170 1.5199 0.00000 171 1.8923 0.00000 172 1.8923 0.00000 173 2.3886 0.00000 174 2.3886 0.00000 175 2.6550 0.00000 176 2.6550 0.00000 177 2.7979 0.00000 178 2.7979 0.00000 179 3.0398 0.00000 180 3.0398 0.00000 181 3.1239 0.00000 182 3.1239 0.00000 183 3.2167 0.00000 184 3.2167 0.00000 185 3.4422 0.00000 186 3.4422 0.00000 187 3.5797 0.00000 188 3.5797 0.00000 189 3.7466 0.00000 190 3.7467 0.00000 191 3.8900 0.00000 192 3.8900 0.00000 193 4.1803 0.00000 194 4.1803 0.00000 195 4.2954 0.00000 196 4.2954 0.00000 197 4.3390 0.00000 198 4.3390 0.00000 199 4.4566 0.00000 200 4.4566 0.00000 201 4.6577 0.00000 202 4.6578 0.00000 203 4.7974 0.00000 204 4.7975 0.00000 205 4.8710 0.00000 206 4.8710 0.00000 207 5.0146 0.00000 208 5.0146 0.00000 209 5.0890 0.00000 210 5.0890 0.00000 211 5.2517 0.00000 212 5.2517 0.00000 213 5.4196 0.00000 214 5.4196 0.00000 215 5.5467 0.00000 216 5.5467 0.00000 217 5.6242 0.00000 218 5.6242 0.00000 219 5.6942 0.00000 220 5.6942 0.00000 221 5.7763 0.00000 222 5.7763 0.00000 223 5.8952 0.00000 224 5.8952 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2699 2.00000 2 -28.2683 2.00000 3 -26.3575 2.00000 4 -26.3562 2.00000 5 -25.6093 2.00000 6 -25.5798 2.00000 7 -25.4189 2.00000 8 -25.4107 2.00000 9 -25.1146 2.00000 10 -25.1100 2.00000 11 -25.0442 2.00000 12 -25.0073 2.00000 13 -24.5582 2.00000 14 -24.5537 2.00000 15 -24.4741 2.00000 16 -24.4735 2.00000 17 -24.2167 2.00000 18 -24.2130 2.00000 19 -24.0126 2.00000 20 -23.9645 2.00000 21 -23.8877 2.00000 22 -23.8263 2.00000 23 -23.4501 2.00000 24 -23.4479 2.00000 25 -23.1123 2.00000 26 -23.0985 2.00000 27 -22.1727 2.00000 28 -22.1687 2.00000 29 -21.8803 2.00000 30 -21.8668 2.00000 31 -21.5535 2.00000 32 -21.5157 2.00000 33 -21.2302 2.00000 34 -21.1682 2.00000 35 -20.3548 2.00000 36 -20.3519 2.00000 37 -20.3332 2.00000 38 -20.3162 2.00000 39 -20.1320 2.00000 40 -20.0943 2.00000 41 -14.5452 2.00000 42 -14.4979 2.00000 43 -14.1712 2.00000 44 -14.1618 2.00000 45 -13.5606 2.00000 46 -13.3712 2.00000 47 -13.3132 2.00000 48 -13.3016 2.00000 49 -13.1042 2.00000 50 -13.0391 2.00000 51 -12.8544 2.00000 52 -12.8454 2.00000 53 -12.5280 2.00000 54 -12.4320 2.00000 55 -11.7119 2.00000 56 -11.6136 2.00000 57 -11.5432 2.00000 58 -11.4987 2.00000 59 -11.4388 2.00000 60 -11.2895 2.00000 61 -11.2074 2.00000 62 -11.1769 2.00000 63 -11.0111 2.00000 64 -10.9881 2.00000 65 -10.8249 2.00000 66 -10.7257 2.00000 67 -10.7209 2.00000 68 -10.6040 2.00000 69 -10.5616 2.00000 70 -10.4631 2.00000 71 -10.0821 2.00000 72 -10.0725 2.00000 73 -10.0085 2.00000 74 -9.9850 2.00000 75 -9.9237 2.00000 76 -9.9150 2.00000 77 -9.8527 2.00000 78 -9.7559 2.00000 79 -9.7133 2.00000 80 -9.6070 2.00000 81 -9.5786 2.00000 82 -9.5403 2.00000 83 -9.4414 2.00000 84 -9.3643 2.00000 85 -9.0383 2.00000 86 -9.0296 2.00000 87 -8.5923 2.00000 88 -8.5338 2.00000 89 -8.4236 2.00000 90 -8.4178 2.00000 91 -8.4082 2.00000 92 -8.3486 2.00000 93 -8.2169 2.00000 94 -8.1622 2.00000 95 -8.1384 2.00000 96 -8.0750 2.00000 97 -8.0279 2.00000 98 -8.0117 2.00000 99 -7.9673 2.00000 100 -7.9058 2.00000 101 -7.8262 2.00000 102 -7.7846 2.00000 103 -7.7175 2.00000 104 -7.7166 2.00000 105 -7.6516 2.00000 106 -7.6515 2.00000 107 -7.5937 2.00000 108 -7.5929 2.00000 109 -7.5508 2.00000 110 -7.5470 2.00000 111 -7.4740 2.00000 112 -7.4708 2.00000 113 -7.4058 2.00000 114 -7.3920 2.00000 115 -7.1212 2.00000 116 -7.0415 2.00000 117 -6.8934 2.00000 118 -6.7906 2.00000 119 -6.7151 2.00000 120 -6.6967 2.00000 121 -6.6611 2.00000 122 -6.5669 2.00000 123 -6.4629 2.00000 124 -6.3025 2.00000 125 -6.2209 2.00000 126 -6.1799 2.00000 127 -6.1433 2.00000 128 -6.0907 2.00000 129 -5.9352 2.00000 130 -5.9278 2.00000 131 -5.8987 2.00000 132 -5.8880 2.00000 133 -5.6055 2.00000 134 -5.4886 2.00000 135 -5.2144 2.00000 136 -5.1947 2.00000 137 -4.9830 2.00000 138 -4.9562 2.00000 139 -4.8243 2.00000 140 -4.7996 2.00000 141 -4.5080 2.00000 142 -4.4818 2.00000 143 -4.3914 2.00000 144 -4.3287 2.00000 145 -4.2445 2.00000 146 -4.2321 2.00000 147 -3.9583 2.00000 148 -3.9362 2.00000 149 -3.8262 2.00000 150 -3.7832 2.00000 151 -3.7574 2.00000 152 -3.7171 2.00000 153 -3.4234 2.00000 154 -3.4161 2.00000 155 -2.4967 2.00000 156 -2.4381 2.00000 157 -2.2022 2.00000 158 -2.1583 2.00000 159 -1.9335 1.92110 160 -1.9270 1.88423 161 -1.1948 0.00000 162 -1.1919 0.00000 163 -0.2206 0.00000 164 -0.0219 0.00000 165 0.7284 0.00000 166 0.8698 0.00000 167 1.2114 0.00000 168 1.6300 0.00000 169 1.6977 0.00000 170 1.7400 0.00000 171 1.9206 0.00000 172 1.9635 0.00000 173 2.4592 0.00000 174 2.5293 0.00000 175 2.5772 0.00000 176 2.7105 0.00000 177 2.7469 0.00000 178 2.8316 0.00000 179 2.9464 0.00000 180 2.9699 0.00000 181 3.2067 0.00000 182 3.2170 0.00000 183 3.2302 0.00000 184 3.2710 0.00000 185 3.3686 0.00000 186 3.3890 0.00000 187 3.5316 0.00000 188 3.5619 0.00000 189 3.6603 0.00000 190 3.7421 0.00000 191 3.8547 0.00000 192 3.8758 0.00000 193 3.9877 0.00000 194 4.0815 0.00000 195 4.2369 0.00000 196 4.2791 0.00000 197 4.3561 0.00000 198 4.3984 0.00000 199 4.4692 0.00000 200 4.5238 0.00000 201 4.6910 0.00000 202 4.7310 0.00000 203 4.8438 0.00000 204 4.8522 0.00000 205 4.9216 0.00000 206 4.9674 0.00000 207 5.0635 0.00000 208 5.1018 0.00000 209 5.1911 0.00000 210 5.2151 0.00000 211 5.3078 0.00000 212 5.3663 0.00000 213 5.4507 0.00000 214 5.4941 0.00000 215 5.5227 0.00000 216 5.5773 0.00000 217 5.6059 0.00000 218 5.6362 0.00000 219 5.6797 0.00000 220 5.7483 0.00000 221 5.7605 0.00000 222 5.8469 0.00000 223 5.8591 0.00000 224 5.9658 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.954 0.000 0.011 -0.008 0.000 0.023 -0.017 -0.000 0.000 6.918 0.001 -0.000 10.351 0.001 -0.000 0.002 0.011 0.001 6.919 0.001 0.001 10.352 0.001 -0.002 -0.008 -0.000 0.001 6.918 -0.000 0.001 10.351 0.000 0.000 10.351 0.001 -0.000 14.569 0.001 -0.001 0.006 0.023 0.001 10.352 0.001 0.001 14.570 0.002 -0.004 -0.017 -0.000 0.001 10.351 -0.001 0.002 14.567 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.001 -0.040 0.028 -0.000 0.005 -0.004 0.007 0.006 -0.007 -0.016 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.002 0.003 -0.010 -0.000 -0.001 -0.000 0.001 0.002 -0.000 -0.008 -0.040 0.001 0.002 0.100 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.010 0.028 -0.002 0.003 -0.009 0.114 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.012 -0.007 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.016 0.001 -0.000 0.021 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289468 Edisp (eV): -5.15963 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78304.20674 78222.64998-84858.49072 -199.45602 617.08527 85.73259 Hartree 83043.92550 83204.03288-77304.90839 -68.68202 294.48520 71.84980 E(xc) -1469.10254 -1470.60297 -1472.20024 -0.70581 1.70952 0.09786 Local ************************157833.40249 234.02110 -831.65285 -159.85997 n-local -844.07788 -838.37544 -852.86617 -1.77703 2.51185 0.81049 augment 204.98875 212.98898 217.72775 2.19342 -5.31683 0.26702 Kinetic 6037.62461 6139.54854 6225.70344 33.53936 -78.64950 2.29245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70943 -6.87254 -5.86167 0.02939 0.13966 -0.03287 ------------------------------------------------------------------------------------- Total 2.11432 -4.06720 -4.75487 -0.83760 0.31231 1.15737 in kB 1.82508 -3.51082 -4.10442 -0.72302 0.26958 0.99905 external pressure = -1.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.485E+01 -.284E+01 0.148E+03 -.393E+01 0.281E+01 -.150E+03 -.993E+00 0.809E-02 0.135E+01 -.163E-04 -.231E-03 -.249E-02 0.485E+01 -.284E+01 0.148E+03 -.393E+01 0.281E+01 -.150E+03 -.993E+00 0.809E-02 0.135E+01 -.609E-04 0.382E-04 -.245E-02 0.339E+01 -.434E+01 -.277E+03 -.350E+01 0.369E+01 0.275E+03 0.131E+00 0.688E+00 0.121E+01 0.174E-03 -.319E-04 -.221E-02 0.339E+01 -.434E+01 -.277E+03 -.350E+01 0.369E+01 0.275E+03 0.131E+00 0.688E+00 0.121E+01 0.174E-03 -.274E-04 -.221E-02 -.244E+00 -.958E+01 -.282E+03 -.213E+00 0.116E+02 0.277E+03 0.425E+00 -.226E+01 0.514E+01 0.211E-03 0.773E-03 -.116E-01 0.276E+01 0.696E+01 0.988E+03 -.421E+01 -.910E+01 -.994E+03 0.141E+01 0.219E+01 0.620E+01 0.583E-03 0.909E-04 -.566E-02 -.244E+00 -.958E+01 -.282E+03 -.213E+00 0.116E+02 0.277E+03 0.425E+00 -.226E+01 0.514E+01 0.215E-03 0.812E-03 -.116E-01 0.276E+01 0.696E+01 0.988E+03 -.421E+01 -.910E+01 -.994E+03 0.141E+01 0.219E+01 0.620E+01 0.702E-03 0.219E-03 -.724E-02 -.182E+03 0.109E+03 -.191E+03 0.217E+03 -.131E+03 0.182E+03 -.351E+02 0.216E+02 0.926E+01 0.144E-03 0.538E-03 -.116E-01 0.206E+03 -.170E+03 0.109E+04 -.237E+03 0.200E+03 -.111E+04 0.310E+02 -.303E+02 0.141E+02 0.316E-02 -.428E-02 -.270E-02 -.182E+03 0.109E+03 -.191E+03 0.217E+03 -.131E+03 0.182E+03 -.351E+02 0.216E+02 0.926E+01 0.155E-03 0.528E-03 -.116E-01 0.206E+03 -.170E+03 0.109E+04 -.237E+03 0.200E+03 -.111E+04 0.310E+02 -.303E+02 0.141E+02 0.192E-02 -.244E-02 -.265E-02 -.229E+02 -.832E+02 -.838E+03 0.253E+02 0.937E+02 0.871E+03 -.252E+01 -.104E+02 -.332E+02 0.430E-03 0.463E-03 -.100E-01 0.836E+00 0.217E+03 0.127E+04 -.136E+01 -.255E+03 -.131E+04 0.537E+00 0.381E+02 0.379E+02 0.681E-03 0.216E-02 0.163E-02 -.229E+02 -.832E+02 -.838E+03 0.253E+02 0.937E+02 0.871E+03 -.252E+01 -.104E+02 -.332E+02 0.431E-03 0.484E-03 -.100E-01 0.835E+00 0.217E+03 0.127E+04 -.136E+01 -.255E+03 -.131E+04 0.537E+00 0.381E+02 0.379E+02 0.830E-03 0.438E-02 0.302E-02 -.309E+01 -.198E+03 0.624E+02 0.349E+01 0.237E+03 -.943E+02 -.431E+00 -.390E+02 0.318E+02 -.757E-03 -.126E-03 -.118E-01 0.535E+02 0.114E+03 0.500E+03 -.593E+02 -.128E+03 -.470E+03 0.591E+01 0.139E+02 -.302E+02 0.246E-03 0.110E-02 -.766E-02 -.309E+01 -.198E+03 0.624E+02 0.349E+01 0.237E+03 -.943E+02 -.431E+00 -.390E+02 0.318E+02 -.745E-03 -.133E-04 -.117E-01 0.535E+02 0.114E+03 0.500E+03 -.593E+02 -.128E+03 -.470E+03 0.591E+01 0.139E+02 -.302E+02 0.495E-03 0.216E-02 -.947E-02 0.176E+03 0.136E+03 -.229E+03 -.208E+03 -.163E+03 0.223E+03 0.325E+02 0.264E+02 0.638E+01 -.253E-03 0.319E-03 -.103E-01 -.250E+03 -.915E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.360E+02 -.181E+02 0.599E+01 -.248E-02 -.144E-02 -.354E-02 0.176E+03 0.136E+03 -.229E+03 -.208E+03 -.163E+03 0.223E+03 0.325E+02 0.264E+02 0.638E+01 -.240E-03 0.327E-03 -.102E-01 -.250E+03 -.915E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.360E+02 -.181E+02 0.599E+01 -.387E-02 -.241E-02 -.405E-02 -.245E+02 -.226E+02 0.237E+03 0.171E+02 0.238E+02 -.276E+03 0.745E+01 -.133E+01 0.392E+02 -.735E-03 0.460E-04 -.842E-02 0.266E+02 0.348E+02 0.570E+03 -.191E+02 -.441E+02 -.543E+03 -.751E+01 0.930E+01 -.270E+02 0.167E-02 -.107E-02 -.709E-02 -.245E+02 -.226E+02 0.237E+03 0.171E+02 0.238E+02 -.276E+03 0.745E+01 -.133E+01 0.392E+02 -.652E-03 0.303E-03 -.859E-02 0.266E+02 0.348E+02 0.570E+03 -.191E+02 -.441E+02 -.543E+03 -.751E+01 0.930E+01 -.270E+02 0.997E-03 0.202E-03 -.688E-02 -.276E+02 0.376E+02 0.662E+02 0.654E+02 -.562E+02 -.582E+02 -.379E+02 0.185E+02 -.817E+01 0.294E-03 0.578E-03 -.104E-01 0.556E+02 -.543E+02 0.791E+03 -.819E+02 0.676E+02 -.784E+03 0.263E+02 -.133E+02 -.706E+01 0.175E-03 -.123E-02 -.560E-02 -.276E+02 0.376E+02 0.662E+02 0.654E+02 -.562E+02 -.582E+02 -.379E+02 0.185E+02 -.817E+01 0.353E-03 0.336E-03 -.103E-01 0.556E+02 -.543E+02 0.791E+03 -.819E+02 0.676E+02 -.784E+03 0.263E+02 -.133E+02 -.706E+01 -.454E-03 -.307E-02 -.549E-02 0.388E+02 -.203E+02 0.202E+03 -.581E+02 0.385E+02 -.175E+03 0.191E+02 -.181E+02 -.272E+02 0.857E-04 -.149E-03 -.896E-02 -.481E+02 -.912E+01 0.494E+03 0.332E+02 -.649E+01 -.469E+03 0.149E+02 0.156E+02 -.247E+02 -.976E-03 -.691E-03 -.692E-02 0.388E+02 -.203E+02 0.202E+03 -.581E+02 0.385E+02 -.175E+03 0.191E+02 -.181E+02 -.272E+02 0.155E-03 0.166E-03 -.818E-02 -.481E+02 -.912E+01 0.494E+03 0.332E+02 -.649E+01 -.469E+03 0.149E+02 0.156E+02 -.247E+02 -.149E-02 -.547E-03 -.763E-02 0.912E+01 0.230E+01 -.745E+03 -.272E+02 -.695E+00 0.772E+03 0.180E+02 -.156E+01 -.270E+02 0.465E-03 0.171E-03 -.992E-02 0.487E+01 -.362E+00 -.107E+04 -.202E+02 0.245E+02 0.109E+04 0.153E+02 -.242E+02 -.244E+02 0.150E-02 -.404E-03 -.557E-02 0.912E+01 0.230E+01 -.745E+03 -.272E+02 -.695E+00 0.772E+03 0.180E+02 -.156E+01 -.270E+02 0.473E-03 0.195E-03 -.995E-02 0.487E+01 -.362E+00 -.107E+04 -.202E+02 0.245E+02 0.109E+04 0.153E+02 -.242E+02 -.244E+02 0.151E-02 -.402E-03 -.557E-02 0.600E+00 -.749E+01 -.796E+03 0.141E+02 0.966E+01 0.825E+03 -.147E+02 -.213E+01 -.285E+02 -.107E-02 0.933E-05 -.751E-02 -.292E+02 0.118E+02 -.105E+04 0.655E+02 -.134E+01 0.106E+04 -.364E+02 -.106E+02 -.513E+01 0.128E-02 0.112E-02 -.419E-02 0.600E+00 -.749E+01 -.796E+03 0.141E+02 0.966E+01 0.825E+03 -.147E+02 -.213E+01 -.285E+02 -.107E-02 -.914E-05 -.751E-02 -.292E+02 0.118E+02 -.105E+04 0.655E+02 -.134E+01 0.106E+04 -.364E+02 -.106E+02 -.513E+01 0.129E-02 0.112E-02 -.420E-02 -.184E+01 -.453E+02 -.108E+04 0.792E+01 0.587E+02 0.104E+04 -.609E+01 -.133E+02 0.392E+02 0.341E-02 -.870E-03 -.864E-03 0.919E+01 -.128E+00 -.448E+03 -.103E+02 0.509E+01 0.477E+03 0.115E+01 -.492E+01 -.288E+02 -.812E-03 0.650E-03 -.118E-01 -.184E+01 -.453E+02 -.108E+04 0.792E+01 0.587E+02 0.104E+04 -.609E+01 -.133E+02 0.392E+02 0.341E-02 -.875E-03 -.864E-03 0.919E+01 -.128E+00 -.448E+03 -.103E+02 0.509E+01 0.477E+03 0.115E+01 -.492E+01 -.288E+02 -.810E-03 0.623E-03 -.119E-01 0.129E+02 -.456E+02 -.274E+02 -.153E+02 0.512E+02 0.333E+02 0.245E+01 -.554E+01 -.571E+01 0.589E-04 -.968E-04 -.180E-02 0.363E+01 0.190E+02 0.173E+03 -.178E+01 -.222E+02 -.178E+03 -.182E+01 0.320E+01 0.503E+01 0.542E-03 -.365E-03 -.128E-02 0.129E+02 -.456E+02 -.274E+02 -.153E+02 0.512E+02 0.333E+02 0.245E+01 -.554E+01 -.571E+01 0.636E-04 -.786E-04 -.183E-02 0.363E+01 0.190E+02 0.173E+03 -.178E+01 -.222E+02 -.178E+03 -.182E+01 0.320E+01 0.503E+01 0.288E-03 -.463E-04 -.112E-02 -.452E+02 0.349E+02 -.203E+01 0.506E+02 -.398E+02 0.547E+01 -.540E+01 0.501E+01 -.346E+01 -.344E-04 0.179E-04 -.159E-02 0.379E+02 -.202E+02 0.124E+03 -.427E+02 0.249E+02 -.126E+03 0.491E+01 -.476E+01 0.180E+01 0.911E-04 0.676E-04 -.113E-02 -.452E+02 0.349E+02 -.203E+01 0.506E+02 -.398E+02 0.547E+01 -.540E+01 0.501E+01 -.346E+01 -.211E-04 0.567E-04 -.160E-02 0.379E+02 -.202E+02 0.124E+03 -.427E+02 0.249E+02 -.126E+03 0.491E+01 -.476E+01 0.180E+01 0.967E-05 0.335E-03 -.127E-02 0.611E+02 0.334E+02 0.583E+02 -.675E+02 -.370E+02 -.618E+02 0.648E+01 0.361E+01 0.357E+01 0.666E-04 0.896E-04 -.147E-02 -.369E+02 -.178E+02 0.115E+03 0.433E+02 0.211E+02 -.114E+03 -.636E+01 -.321E+01 -.853E+00 0.306E-03 0.229E-03 -.115E-02 0.611E+02 0.334E+02 0.583E+02 -.675E+02 -.370E+02 -.618E+02 0.648E+01 0.361E+01 0.357E+01 0.808E-04 0.335E-04 -.146E-02 -.369E+02 -.178E+02 0.115E+03 0.433E+02 0.211E+02 -.114E+03 -.636E+01 -.321E+01 -.853E+00 0.132E-03 -.400E-04 -.102E-02 0.266E+02 -.600E+02 -.115E+02 -.290E+02 0.677E+02 0.141E+02 0.238E+01 -.756E+01 -.254E+01 0.178E-04 -.130E-03 -.190E-02 -.119E+02 0.303E+02 0.196E+03 0.128E+02 -.364E+02 -.200E+03 -.910E+00 0.609E+01 0.469E+01 -.742E-05 -.378E-03 -.853E-03 0.266E+02 -.600E+02 -.115E+02 -.290E+02 0.677E+02 0.141E+02 0.238E+01 -.756E+01 -.254E+01 0.258E-04 -.155E-03 -.188E-02 -.119E+02 0.303E+02 0.196E+03 0.128E+02 -.364E+02 -.200E+03 -.910E+00 0.609E+01 0.469E+01 -.166E-03 -.854E-03 -.865E-03 -.672E+02 -.667E+00 0.610E+02 0.749E+02 -.151E+00 -.628E+02 -.766E+01 0.784E+00 0.179E+01 -.441E-04 -.711E-04 -.149E-02 -.151E+01 -.250E+01 0.156E+03 -.137E+01 0.297E+01 -.161E+03 0.290E+01 -.430E+00 0.457E+01 -.406E-03 0.373E-04 -.125E-02 -.672E+02 -.667E+00 0.610E+02 0.749E+02 -.151E+00 -.628E+02 -.766E+01 0.784E+00 0.179E+01 -.334E-04 -.172E-04 -.134E-02 -.151E+01 -.250E+01 0.156E+03 -.137E+01 0.297E+01 -.161E+03 0.290E+01 -.430E+00 0.457E+01 -.641E-03 0.571E-04 -.151E-02 0.328E+02 0.373E+02 0.825E+02 -.355E+02 -.421E+02 -.865E+02 0.281E+01 0.475E+01 0.401E+01 0.139E-04 -.378E-04 -.157E-02 -.604E+02 -.406E+02 0.107E+03 0.672E+02 0.450E+02 -.108E+03 -.674E+01 -.435E+01 0.127E+01 -.982E-04 -.677E-04 -.102E-02 0.328E+02 0.373E+02 0.825E+02 -.355E+02 -.421E+02 -.865E+02 0.281E+01 0.475E+01 0.401E+01 0.426E-05 -.205E-04 -.135E-02 -.604E+02 -.406E+02 0.107E+03 0.672E+02 0.450E+02 -.108E+03 -.674E+01 -.435E+01 0.127E+01 -.117E-03 -.109E-03 -.110E-02 0.395E+01 -.170E+02 -.481E+02 -.512E+01 0.209E+02 0.430E+02 0.116E+01 -.397E+01 0.511E+01 0.737E-04 -.180E-04 -.181E-02 0.168E+02 0.730E+02 -.165E+03 -.179E+02 -.809E+02 0.164E+03 0.120E+01 0.789E+01 0.886E+00 0.650E-04 0.193E-03 -.769E-03 0.395E+01 -.170E+02 -.481E+02 -.512E+01 0.209E+02 0.430E+02 0.116E+01 -.397E+01 0.511E+01 0.748E-04 -.151E-04 -.181E-02 0.168E+02 0.730E+02 -.165E+03 -.179E+02 -.809E+02 0.164E+03 0.120E+01 0.789E+01 0.886E+00 0.652E-04 0.193E-03 -.767E-03 -.513E+02 0.175E+02 -.960E+02 0.575E+02 -.216E+02 0.942E+02 -.623E+01 0.400E+01 0.176E+01 0.102E-04 -.273E-04 -.167E-02 -.493E+02 -.879E+01 -.136E+03 0.554E+02 0.102E+02 0.132E+03 -.597E+01 -.144E+01 0.394E+01 0.186E-04 -.422E-04 -.100E-02 -.513E+02 0.175E+02 -.960E+02 0.575E+02 -.216E+02 0.942E+02 -.623E+01 0.400E+01 0.176E+01 0.111E-04 -.233E-04 -.167E-02 -.493E+02 -.879E+01 -.136E+03 0.554E+02 0.102E+02 0.132E+03 -.597E+01 -.144E+01 0.394E+01 0.187E-04 -.412E-04 -.998E-03 0.401E+02 0.189E+02 -.114E+03 -.455E+02 -.229E+02 0.113E+03 0.540E+01 0.408E+01 0.125E+01 -.286E-03 -.188E-03 -.157E-02 0.702E+02 -.230E+02 -.218E+03 -.773E+02 0.253E+02 0.222E+03 0.710E+01 -.228E+01 -.367E+01 -.417E-03 0.977E-04 -.322E-04 0.401E+02 0.189E+02 -.114E+03 -.455E+02 -.229E+02 0.113E+03 0.540E+01 0.408E+01 0.125E+01 -.285E-03 -.192E-03 -.157E-02 0.702E+02 -.230E+02 -.218E+03 -.773E+02 0.253E+02 0.222E+03 0.710E+01 -.228E+01 -.367E+01 -.417E-03 0.975E-04 -.330E-04 -.286E+00 -.246E+02 -.481E+02 0.121E+01 0.292E+02 0.423E+02 -.816E+00 -.450E+01 0.580E+01 -.465E-04 0.235E-03 -.193E-02 0.641E+01 0.493E+02 -.130E+03 -.809E+01 -.550E+02 0.126E+03 0.166E+01 0.585E+01 0.398E+01 -.507E-04 -.188E-03 -.113E-02 -.286E+00 -.246E+02 -.481E+02 0.121E+01 0.292E+02 0.423E+02 -.816E+00 -.450E+01 0.580E+01 -.456E-04 0.232E-03 -.192E-02 0.641E+01 0.493E+02 -.130E+03 -.809E+01 -.550E+02 0.126E+03 0.166E+01 0.585E+01 0.398E+01 -.503E-04 -.187E-03 -.113E-02 0.703E+02 -.167E+02 -.228E+03 -.771E+02 0.181E+02 0.233E+03 0.682E+01 -.138E+01 -.452E+01 -.303E-03 0.949E-04 0.944E-03 0.370E+02 0.163E+01 0.684E+00 -.434E+02 -.208E+01 -.587E+01 0.628E+01 0.467E+00 0.514E+01 -.643E-04 -.124E-04 -.205E-02 0.703E+02 -.167E+02 -.228E+03 -.771E+02 0.181E+02 0.233E+03 0.682E+01 -.138E+01 -.452E+01 -.303E-03 0.945E-04 0.945E-03 0.370E+02 0.163E+01 0.684E+00 -.434E+02 -.208E+01 -.587E+01 0.628E+01 0.467E+00 0.514E+01 -.635E-04 -.181E-04 -.206E-02 -.592E+02 0.295E+02 -.234E+03 0.651E+02 -.330E+02 0.239E+03 -.585E+01 0.343E+01 -.488E+01 0.405E-03 -.827E-04 0.752E-03 -.324E+02 0.142E+02 -.172E+02 0.387E+02 -.161E+02 0.136E+02 -.633E+01 0.192E+01 0.360E+01 0.580E-04 0.103E-04 -.204E-02 -.592E+02 0.295E+02 -.234E+03 0.651E+02 -.330E+02 0.239E+03 -.585E+01 0.343E+01 -.488E+01 0.405E-03 -.823E-04 0.752E-03 -.324E+02 0.142E+02 -.172E+02 0.387E+02 -.161E+02 0.136E+02 -.633E+01 0.192E+01 0.360E+01 0.585E-04 0.149E-04 -.203E-02 ----------------------------------------------------------------------------------------------- 0.121E+02 0.635E+02 0.826E+02 -.284E-13 -.576E-12 -.526E-11 -.121E+02 -.635E+02 -.822E+02 0.102E-01 -.181E-02 -.390E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07595 -0.09212 15.10187 -0.046243 -0.022940 -0.009967 3.52929 4.85817 15.10187 -0.046243 -0.022940 -0.009967 6.82719 9.10508 21.18509 0.030643 0.019904 0.014304 3.22196 4.15478 21.18509 0.030643 0.019904 0.014304 3.15623 8.11241 18.84466 -0.025300 -0.221125 0.284218 3.86354 1.66624 12.56667 -0.041097 0.053000 0.005953 6.76146 3.16212 18.84466 -0.025300 -0.221125 0.284218 0.25830 6.61653 12.56667 -0.041097 0.053000 0.005953 0.78390 2.33456 18.66087 -0.093087 0.031977 0.056969 6.43527 7.65695 12.37485 -0.019008 0.027777 0.030057 4.38914 7.28486 18.66087 -0.093087 0.031977 0.056969 2.83004 2.70666 12.37485 -0.019008 0.027777 0.030057 3.19249 8.66956 20.29275 -0.045609 0.051784 -0.075639 3.84699 0.62550 11.56921 0.009281 -0.087783 -0.049338 6.79772 3.71927 20.29275 -0.045609 0.051784 -0.075639 0.24176 5.57579 11.56921 0.009281 -0.087783 -0.049338 3.10996 9.22630 17.92607 -0.025323 0.082654 -0.104373 3.61155 1.02290 13.97558 0.043807 -0.013937 0.040212 6.71519 4.27601 17.92607 -0.025323 0.082654 -0.104373 0.00631 5.97320 13.97558 0.043807 -0.013937 0.040212 1.97108 7.20474 18.77628 0.086155 0.008009 0.000104 5.21536 2.33201 12.68284 0.018290 0.046830 -0.007800 5.57632 2.25444 18.77628 0.086155 0.008009 0.000104 1.61013 7.28230 12.68284 0.018290 0.046830 -0.007800 1.37700 0.76181 16.35609 0.078511 -0.081179 -0.055325 5.39808 8.95454 14.32551 -0.037996 -0.027614 0.000334 4.98224 5.71210 16.35609 0.078511 -0.081179 -0.055325 1.79284 4.00424 14.32551 -0.037996 -0.027614 0.000334 2.23784 4.92705 16.90642 -0.144391 -0.148295 -0.079128 4.85273 4.83121 13.63837 0.014961 -0.067350 -0.035988 5.84308 -0.02324 16.90642 -0.144391 -0.148295 -0.079128 1.24749 9.78150 13.63837 0.014961 -0.067350 -0.035988 0.55324 7.85270 15.77110 -0.108469 0.013681 0.030591 6.63770 1.94387 14.72795 -0.033074 -0.054935 0.065837 4.15847 2.90241 15.77110 -0.108469 0.013681 0.030591 3.03247 6.89416 14.72795 -0.033074 -0.054935 0.065837 1.13721 0.60069 20.57120 -0.008573 0.024775 0.000965 1.22234 7.97209 21.93879 -0.049425 -0.072640 0.107033 4.74244 5.55098 20.57120 -0.008573 0.024775 0.000965 4.82758 3.02180 21.93879 -0.049425 -0.072640 0.107033 1.59746 5.35654 20.73587 -0.022669 0.037996 0.033391 1.96083 2.70740 22.13840 -0.034600 -0.119819 -0.111896 5.20270 0.40625 20.73587 -0.022669 0.037996 0.033391 5.56606 7.65769 22.13840 -0.034600 -0.119819 -0.111896 3.28523 5.17486 23.11443 -0.011898 0.034447 0.011451 3.21704 3.11360 19.47114 0.042259 0.054530 0.124819 6.89046 0.22457 23.11443 -0.011898 0.034447 0.011451 6.82227 8.06390 19.47114 0.042259 0.054530 0.124819 1.09906 1.39513 17.04130 -0.031170 0.071635 0.080833 5.70417 8.43249 13.49084 0.042133 0.039702 0.030820 4.70429 6.34542 17.04130 -0.031170 0.071635 0.080833 2.09893 3.48219 13.49084 0.042133 0.039702 0.030820 2.02056 0.16723 16.79599 -0.057221 0.045277 -0.045608 4.70456 9.63588 14.05647 0.047715 0.017878 -0.003765 5.62580 5.11753 16.79599 -0.057221 0.045277 -0.045608 1.09933 4.68558 14.05647 0.047715 0.017878 -0.003765 1.45112 4.51844 16.48753 0.077185 0.041981 0.068501 5.74831 5.26682 13.75372 -0.013254 0.039167 0.002955 5.05635 9.46873 16.48753 0.077185 0.041981 0.068501 2.14308 0.31652 13.75372 -0.013254 0.039167 0.002955 1.93899 5.81035 17.19492 -0.028529 0.082426 -0.027731 4.98407 4.04541 13.04787 -0.030661 -0.045932 0.010611 5.54423 0.86005 17.19492 -0.028529 0.082426 -0.027731 1.37883 8.99571 13.04787 -0.030661 -0.045932 0.010611 1.50837 7.75165 15.54138 0.048116 -0.009699 -0.034551 6.07711 2.04322 13.84452 0.007705 0.014584 -0.012529 5.11360 2.80135 15.54138 0.048116 -0.009699 -0.034551 2.47187 6.99352 13.84452 0.007705 0.014584 -0.012529 0.15417 7.14452 15.15842 0.073420 -0.002494 -0.008362 0.23934 2.47072 14.56550 0.041335 0.028865 -0.003001 3.75940 2.19423 15.15842 0.073420 -0.002494 -0.008362 3.84457 7.42101 14.56550 0.041335 0.028865 -0.003001 0.96506 1.21534 19.77326 -0.017699 -0.043648 0.016775 1.08254 7.00470 21.81993 0.050809 0.051916 -0.079112 4.57030 6.16564 19.77326 -0.017699 -0.043648 0.016775 4.68777 2.05440 21.81993 0.050809 0.051916 -0.079112 1.94994 0.07927 20.33043 -0.001704 -0.073482 0.019401 2.03773 8.15521 21.38519 0.072605 0.007798 -0.111120 5.55517 5.02956 20.33043 -0.001704 -0.073482 0.019401 5.64296 3.20492 21.38519 0.072605 0.007798 -0.111120 0.80444 4.76058 20.53408 0.008803 -0.010974 -0.026329 1.12276 2.96889 22.55952 0.041570 0.003068 -0.036127 4.40967 -0.18972 20.53408 0.008803 -0.010974 -0.026329 4.72800 7.91918 22.55952 0.041570 0.003068 -0.036127 1.70090 5.96157 19.94373 0.122640 0.038125 -0.006895 1.71128 1.90308 21.58835 -0.010528 0.124198 0.007988 5.30613 1.01128 19.94373 0.122640 0.038125 -0.006895 5.31652 6.85337 21.58835 -0.010528 0.124198 0.007988 2.49216 5.32214 23.66306 0.025842 0.024096 -0.063426 2.46380 3.05508 18.84371 -0.104362 0.043251 -0.022594 6.09740 0.37184 23.66306 0.025842 0.024096 -0.063426 6.06904 8.00538 18.84371 -0.104362 0.043251 -0.022594 0.34361 -0.17663 23.70580 0.034039 -0.077534 -0.020357 0.44721 7.81145 18.99297 0.024065 0.020048 -0.013160 3.94884 4.77366 23.70580 0.034039 -0.077534 -0.020357 4.05244 2.86116 18.99297 0.024065 0.020048 -0.013160 ----------------------------------------------------------------------------------- total drift: -0.001433 -0.000304 -0.001583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4109886322 eV energy without entropy= -504.3914596628 energy(sigma->0) = -504.40122415 d Force = 0.3446831E-02[ 0.240E-04, 0.687E-02] d Energy = 0.3471740E-02-0.249E-04 d Force =-0.2171669E+02[-0.217E+02,-0.218E+02] d Ewald =-0.2171667E+02-0.167E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3337468E-02 (-0.2230555E+00) number of electron 319.9999996 magnetization augmentation part 24.2776891 magnetization free energy = -0.499254698710E+03 energy without entropy= -0.499235942311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4964180E-02 (-0.4520425E-02) number of electron 319.9999996 magnetization augmentation part 24.2582748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 0.7453 free energy = -0.499259662890E+03 energy without entropy= -0.499238356311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2775811E-02 (-0.3626123E-03) number of electron 319.9999996 magnetization augmentation part 24.3063623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 1.1057 0.2135 free energy = -0.499262438701E+03 energy without entropy= -0.499251764148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4013514E-02 (-0.1451155E-03) number of electron 319.9999996 magnetization augmentation part 24.2716525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 1.9527 1.0175 0.2019 free energy = -0.499258425186E+03 energy without entropy= -0.499238561670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1572795E-04 (-0.7156448E-04) number of electron 319.9999996 magnetization augmentation part 24.2762207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 2.0343 0.2006 0.7005 1.0051 free energy = -0.499258440914E+03 energy without entropy= -0.499239361942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6685796E-04 (-0.1241696E-03) number of electron 319.9999996 magnetization augmentation part 24.2743978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 2.1123 1.0166 1.0166 0.2012 0.1642 free energy = -0.499258507772E+03 energy without entropy= -0.499239189573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7850253E-04 (-0.7623982E-04) number of electron 319.9999996 magnetization augmentation part 24.2738829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 2.2999 1.2151 1.2151 0.8156 0.2007 0.1552 free energy = -0.499258429270E+03 energy without entropy= -0.499238958281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5723850E-06 (-0.1933184E-05) number of electron 319.9999996 magnetization augmentation part 24.2738829 magnetization free energy = -0.499258429842E+03 energy without entropy= -0.499239034059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5103 2 -41.5103 3 -44.6323 4 -44.6323 5 -99.8718 6 -96.0432 7 -99.8718 8 -96.0429 9 -79.6168 10 -75.7523 11 -79.6168 12 -75.7522 13 -79.8203 14 -75.3714 15 -79.8203 16 -75.3715 17 -79.2315 18 -76.1641 19 -79.2315 20 -76.1639 21 -79.5783 22 -76.0057 23 -79.5783 24 -76.0059 25 -78.3520 26 -77.0717 27 -78.3520 28 -77.0717 29 -78.7268 30 -76.5283 31 -78.7269 32 -76.5283 33 -77.4414 34 -77.3996 35 -77.4414 36 -77.3996 37 -80.6040 38 -80.6634 39 -80.6040 40 -80.6634 41 -80.5076 42 -80.8681 43 -80.5076 44 -80.8681 45 -81.6965 46 -79.8305 47 -81.6965 48 -79.8305 49 -42.3060 50 -39.6554 51 -42.3060 52 -39.6555 53 -42.0859 54 -40.1445 55 -42.0859 56 -40.1445 57 -42.4253 58 -39.7027 59 -42.4253 60 -39.7026 61 -42.5077 62 -39.8628 63 -42.5077 64 -39.8628 65 -41.1354 66 -39.6512 67 -41.1354 68 -39.6511 69 -40.3001 70 -41.1749 71 -40.3001 72 -41.1749 73 -43.2976 74 -44.3235 75 -43.2976 76 -44.3235 77 -43.9763 78 -43.8149 79 -43.9763 80 -43.8149 81 -43.4718 82 -44.9153 83 -43.4718 84 -44.9153 85 -43.6472 86 -43.8694 87 -43.6472 88 -43.8694 89 -45.5238 90 -43.2588 91 -45.5238 92 -43.2588 93 -45.4138 94 -43.0187 95 -45.4138 96 -43.0187 E-fermi : -1.8709 XC(G=0): -4.3445 alpha+bet : -3.1374 Fermi energy: -1.8709235206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2807 2.00000 2 -28.2650 2.00000 3 -26.3638 2.00000 4 -26.3560 2.00000 5 -25.6225 2.00000 6 -25.5768 2.00000 7 -25.4153 2.00000 8 -25.3713 2.00000 9 -25.2148 2.00000 10 -25.0712 2.00000 11 -24.9978 2.00000 12 -24.9773 2.00000 13 -24.5045 2.00000 14 -24.5020 2.00000 15 -24.4841 2.00000 16 -24.4652 2.00000 17 -24.1526 2.00000 18 -24.1314 2.00000 19 -24.1165 2.00000 20 -24.0955 2.00000 21 -23.9280 2.00000 22 -23.8418 2.00000 23 -23.4506 2.00000 24 -23.4350 2.00000 25 -23.1158 2.00000 26 -23.0993 2.00000 27 -22.1822 2.00000 28 -22.1706 2.00000 29 -21.8453 2.00000 30 -21.8421 2.00000 31 -21.6013 2.00000 32 -21.5151 2.00000 33 -21.2346 2.00000 34 -21.1439 2.00000 35 -20.3723 2.00000 36 -20.3409 2.00000 37 -20.3408 2.00000 38 -20.3017 2.00000 39 -20.1486 2.00000 40 -20.0631 2.00000 41 -14.5935 2.00000 42 -14.2255 2.00000 43 -14.1820 2.00000 44 -14.1657 2.00000 45 -13.6134 2.00000 46 -13.4430 2.00000 47 -13.3113 2.00000 48 -13.2344 2.00000 49 -13.1694 2.00000 50 -12.8963 2.00000 51 -12.8357 2.00000 52 -12.6718 2.00000 53 -12.5779 2.00000 54 -12.5192 2.00000 55 -11.8248 2.00000 56 -11.6925 2.00000 57 -11.5881 2.00000 58 -11.4794 2.00000 59 -11.3895 2.00000 60 -11.3613 2.00000 61 -11.2938 2.00000 62 -11.2938 2.00000 63 -11.1783 2.00000 64 -11.0187 2.00000 65 -10.8440 2.00000 66 -10.8050 2.00000 67 -10.6039 2.00000 68 -10.5804 2.00000 69 -10.4847 2.00000 70 -10.3690 2.00000 71 -10.1571 2.00000 72 -10.1018 2.00000 73 -10.0304 2.00000 74 -9.9957 2.00000 75 -9.9572 2.00000 76 -9.9484 2.00000 77 -9.9082 2.00000 78 -9.7627 2.00000 79 -9.6161 2.00000 80 -9.5910 2.00000 81 -9.5802 2.00000 82 -9.4713 2.00000 83 -9.4640 2.00000 84 -9.4112 2.00000 85 -9.1293 2.00000 86 -8.6753 2.00000 87 -8.6452 2.00000 88 -8.4955 2.00000 89 -8.4950 2.00000 90 -8.3816 2.00000 91 -8.3674 2.00000 92 -8.3051 2.00000 93 -8.2356 2.00000 94 -8.1877 2.00000 95 -8.1536 2.00000 96 -8.1531 2.00000 97 -8.0695 2.00000 98 -8.0106 2.00000 99 -7.9467 2.00000 100 -7.8330 2.00000 101 -7.7992 2.00000 102 -7.7765 2.00000 103 -7.7294 2.00000 104 -7.7216 2.00000 105 -7.6838 2.00000 106 -7.6586 2.00000 107 -7.6119 2.00000 108 -7.5877 2.00000 109 -7.5738 2.00000 110 -7.5396 2.00000 111 -7.5044 2.00000 112 -7.4825 2.00000 113 -7.4170 2.00000 114 -7.2344 2.00000 115 -7.0981 2.00000 116 -6.9387 2.00000 117 -6.8358 2.00000 118 -6.8070 2.00000 119 -6.7254 2.00000 120 -6.6968 2.00000 121 -6.6438 2.00000 122 -6.6415 2.00000 123 -6.5437 2.00000 124 -6.4281 2.00000 125 -6.2981 2.00000 126 -6.1083 2.00000 127 -6.0246 2.00000 128 -5.9981 2.00000 129 -5.9278 2.00000 130 -5.9114 2.00000 131 -5.8671 2.00000 132 -5.7961 2.00000 133 -5.5431 2.00000 134 -5.4982 2.00000 135 -5.2323 2.00000 136 -5.2132 2.00000 137 -4.9758 2.00000 138 -4.9299 2.00000 139 -4.8468 2.00000 140 -4.6967 2.00000 141 -4.5695 2.00000 142 -4.4321 2.00000 143 -4.4217 2.00000 144 -4.3383 2.00000 145 -4.2343 2.00000 146 -4.1931 2.00000 147 -3.9643 2.00000 148 -3.9260 2.00000 149 -3.8158 2.00000 150 -3.8096 2.00000 151 -3.7197 2.00000 152 -3.7125 2.00000 153 -3.4589 2.00000 154 -3.3943 2.00000 155 -2.5143 2.00000 156 -2.4245 2.00000 157 -2.2197 2.00000 158 -2.1419 2.00000 159 -1.9402 1.95005 160 -1.9103 1.73424 161 -1.8841 1.29100 162 -0.7852 0.00000 163 -0.0631 0.00000 164 0.0043 0.00000 165 0.7099 0.00000 166 0.9574 0.00000 167 1.2960 0.00000 168 1.5849 0.00000 169 1.6526 0.00000 170 1.6764 0.00000 171 2.0198 0.00000 172 2.0627 0.00000 173 2.3258 0.00000 174 2.4198 0.00000 175 2.5035 0.00000 176 2.6877 0.00000 177 2.6943 0.00000 178 2.8146 0.00000 179 2.9440 0.00000 180 3.0528 0.00000 181 3.0556 0.00000 182 3.1065 0.00000 183 3.1192 0.00000 184 3.2978 0.00000 185 3.3381 0.00000 186 3.4183 0.00000 187 3.5955 0.00000 188 3.6135 0.00000 189 3.6840 0.00000 190 3.7641 0.00000 191 3.7819 0.00000 192 3.8869 0.00000 193 4.0454 0.00000 194 4.1151 0.00000 195 4.1975 0.00000 196 4.2071 0.00000 197 4.2272 0.00000 198 4.3647 0.00000 199 4.4612 0.00000 200 4.5285 0.00000 201 4.5473 0.00000 202 4.7480 0.00000 203 4.8471 0.00000 204 4.8637 0.00000 205 4.9325 0.00000 206 4.9659 0.00000 207 5.1137 0.00000 208 5.1497 0.00000 209 5.2465 0.00000 210 5.3532 0.00000 211 5.3686 0.00000 212 5.3797 0.00000 213 5.4439 0.00000 214 5.5051 0.00000 215 5.5517 0.00000 216 5.5832 0.00000 217 5.6693 0.00000 218 5.6822 0.00000 219 5.7344 0.00000 220 5.7865 0.00000 221 5.8160 0.00000 222 5.8285 0.00000 223 5.8948 0.00000 224 5.8977 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2745 2.00000 2 -28.2667 2.00000 3 -26.3617 2.00000 4 -26.3578 2.00000 5 -25.6119 2.00000 6 -25.5892 2.00000 7 -25.4041 2.00000 8 -25.3829 2.00000 9 -25.1832 2.00000 10 -25.1074 2.00000 11 -25.0043 2.00000 12 -24.9931 2.00000 13 -24.5521 2.00000 14 -24.5453 2.00000 15 -24.4787 2.00000 16 -24.4692 2.00000 17 -24.1966 2.00000 18 -24.1929 2.00000 19 -24.0135 2.00000 20 -23.9900 2.00000 21 -23.8950 2.00000 22 -23.8383 2.00000 23 -23.4503 2.00000 24 -23.4425 2.00000 25 -23.1102 2.00000 26 -23.1016 2.00000 27 -22.1766 2.00000 28 -22.1702 2.00000 29 -21.8706 2.00000 30 -21.8672 2.00000 31 -21.5598 2.00000 32 -21.5149 2.00000 33 -21.2079 2.00000 34 -21.1661 2.00000 35 -20.3623 2.00000 36 -20.3429 2.00000 37 -20.3395 2.00000 38 -20.3243 2.00000 39 -20.1221 2.00000 40 -20.0791 2.00000 41 -14.5911 2.00000 42 -14.4347 2.00000 43 -14.1798 2.00000 44 -14.1709 2.00000 45 -13.6096 2.00000 46 -13.5110 2.00000 47 -13.3020 2.00000 48 -13.2374 2.00000 49 -13.0448 2.00000 50 -12.9865 2.00000 51 -12.8967 2.00000 52 -12.8100 2.00000 53 -12.4982 2.00000 54 -12.4070 2.00000 55 -11.7863 2.00000 56 -11.7712 2.00000 57 -11.4786 2.00000 58 -11.4474 2.00000 59 -11.3549 2.00000 60 -11.3356 2.00000 61 -11.1922 2.00000 62 -11.1736 2.00000 63 -11.0599 2.00000 64 -10.9908 2.00000 65 -10.8245 2.00000 66 -10.7181 2.00000 67 -10.7103 2.00000 68 -10.6174 2.00000 69 -10.5059 2.00000 70 -10.4463 2.00000 71 -10.1615 2.00000 72 -10.0666 2.00000 73 -9.9846 2.00000 74 -9.9790 2.00000 75 -9.9520 2.00000 76 -9.8995 2.00000 77 -9.8271 2.00000 78 -9.7998 2.00000 79 -9.7104 2.00000 80 -9.6444 2.00000 81 -9.5637 2.00000 82 -9.4796 2.00000 83 -9.4398 2.00000 84 -9.3667 2.00000 85 -9.1033 2.00000 86 -8.8274 2.00000 87 -8.6100 2.00000 88 -8.4974 2.00000 89 -8.4918 2.00000 90 -8.3949 2.00000 91 -8.3825 2.00000 92 -8.3336 2.00000 93 -8.2272 2.00000 94 -8.1872 2.00000 95 -8.0999 2.00000 96 -8.0865 2.00000 97 -8.0321 2.00000 98 -7.9979 2.00000 99 -7.9614 2.00000 100 -7.9403 2.00000 101 -7.8629 2.00000 102 -7.8569 2.00000 103 -7.7891 2.00000 104 -7.7592 2.00000 105 -7.7152 2.00000 106 -7.6298 2.00000 107 -7.5963 2.00000 108 -7.5635 2.00000 109 -7.5586 2.00000 110 -7.5062 2.00000 111 -7.4715 2.00000 112 -7.4673 2.00000 113 -7.4449 2.00000 114 -7.3548 2.00000 115 -7.0179 2.00000 116 -6.9757 2.00000 117 -6.8100 2.00000 118 -6.8059 2.00000 119 -6.7126 2.00000 120 -6.6842 2.00000 121 -6.6827 2.00000 122 -6.6510 2.00000 123 -6.4065 2.00000 124 -6.3937 2.00000 125 -6.2483 2.00000 126 -6.1562 2.00000 127 -6.1045 2.00000 128 -6.0652 2.00000 129 -5.9263 2.00000 130 -5.9225 2.00000 131 -5.8923 2.00000 132 -5.8919 2.00000 133 -5.5739 2.00000 134 -5.5328 2.00000 135 -5.2178 2.00000 136 -5.1989 2.00000 137 -4.9827 2.00000 138 -4.9569 2.00000 139 -4.8470 2.00000 140 -4.7835 2.00000 141 -4.5207 2.00000 142 -4.4650 2.00000 143 -4.3667 2.00000 144 -4.3191 2.00000 145 -4.2470 2.00000 146 -4.2455 2.00000 147 -3.9529 2.00000 148 -3.9465 2.00000 149 -3.8034 2.00000 150 -3.7944 2.00000 151 -3.7279 2.00000 152 -3.7265 2.00000 153 -3.4332 2.00000 154 -3.3991 2.00000 155 -2.4843 2.00000 156 -2.4407 2.00000 157 -2.1961 2.00000 158 -2.1583 2.00000 159 -1.9388 1.94496 160 -1.9236 1.86396 161 -1.5283 0.00000 162 -0.7616 0.00000 163 -0.1871 0.00000 164 0.2167 0.00000 165 0.4501 0.00000 166 0.6746 0.00000 167 1.1708 0.00000 168 1.3708 0.00000 169 1.4991 0.00000 170 1.9446 0.00000 171 2.0186 0.00000 172 2.2671 0.00000 173 2.3521 0.00000 174 2.5240 0.00000 175 2.6062 0.00000 176 2.6448 0.00000 177 2.7768 0.00000 178 2.8454 0.00000 179 3.0512 0.00000 180 3.0888 0.00000 181 3.1191 0.00000 182 3.2431 0.00000 183 3.2594 0.00000 184 3.2803 0.00000 185 3.3840 0.00000 186 3.4208 0.00000 187 3.5011 0.00000 188 3.6638 0.00000 189 3.7581 0.00000 190 3.7737 0.00000 191 3.8221 0.00000 192 3.8423 0.00000 193 4.0499 0.00000 194 4.0767 0.00000 195 4.1522 0.00000 196 4.3319 0.00000 197 4.4145 0.00000 198 4.4609 0.00000 199 4.4761 0.00000 200 4.5940 0.00000 201 4.6057 0.00000 202 4.6461 0.00000 203 4.7503 0.00000 204 4.7670 0.00000 205 4.7893 0.00000 206 4.9824 0.00000 207 5.0202 0.00000 208 5.1223 0.00000 209 5.1531 0.00000 210 5.2243 0.00000 211 5.3477 0.00000 212 5.4055 0.00000 213 5.4308 0.00000 214 5.4529 0.00000 215 5.4718 0.00000 216 5.5661 0.00000 217 5.6815 0.00000 218 5.6823 0.00000 219 5.7259 0.00000 220 5.7353 0.00000 221 5.8609 0.00000 222 5.8643 0.00000 223 5.9529 0.00000 224 6.0004 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2729 2.00000 2 -28.2729 2.00000 3 -26.3599 2.00000 4 -26.3599 2.00000 5 -25.5989 2.00000 6 -25.5989 2.00000 7 -25.4091 2.00000 8 -25.4091 2.00000 9 -25.1102 2.00000 10 -25.1102 2.00000 11 -25.0072 2.00000 12 -25.0072 2.00000 13 -24.5034 2.00000 14 -24.5034 2.00000 15 -24.4748 2.00000 16 -24.4746 2.00000 17 -24.1475 2.00000 18 -24.1475 2.00000 19 -24.1029 2.00000 20 -24.1029 2.00000 21 -23.8797 2.00000 22 -23.8797 2.00000 23 -23.4432 2.00000 24 -23.4432 2.00000 25 -23.1081 2.00000 26 -23.1081 2.00000 27 -22.1768 2.00000 28 -22.1768 2.00000 29 -21.8442 2.00000 30 -21.8442 2.00000 31 -21.5569 2.00000 32 -21.5568 2.00000 33 -21.1930 2.00000 34 -21.1930 2.00000 35 -20.3528 2.00000 36 -20.3527 2.00000 37 -20.3213 2.00000 38 -20.3212 2.00000 39 -20.1064 2.00000 40 -20.1063 2.00000 41 -14.4520 2.00000 42 -14.4520 2.00000 43 -14.1752 2.00000 44 -14.1752 2.00000 45 -13.4112 2.00000 46 -13.4112 2.00000 47 -13.2953 2.00000 48 -13.2953 2.00000 49 -13.0608 2.00000 50 -13.0608 2.00000 51 -12.7963 2.00000 52 -12.7963 2.00000 53 -12.5751 2.00000 54 -12.5751 2.00000 55 -11.6839 2.00000 56 -11.6839 2.00000 57 -11.5396 2.00000 58 -11.5396 2.00000 59 -11.4296 2.00000 60 -11.4296 2.00000 61 -11.2472 2.00000 62 -11.2472 2.00000 63 -11.0739 2.00000 64 -11.0739 2.00000 65 -10.7722 2.00000 66 -10.7722 2.00000 67 -10.6461 2.00000 68 -10.6461 2.00000 69 -10.5592 2.00000 70 -10.5592 2.00000 71 -10.1051 2.00000 72 -10.1051 2.00000 73 -10.0209 2.00000 74 -10.0209 2.00000 75 -9.9286 2.00000 76 -9.9286 2.00000 77 -9.6744 2.00000 78 -9.6744 2.00000 79 -9.6271 2.00000 80 -9.6270 2.00000 81 -9.5960 2.00000 82 -9.5960 2.00000 83 -9.4578 2.00000 84 -9.4578 2.00000 85 -8.9624 2.00000 86 -8.9624 2.00000 87 -8.5412 2.00000 88 -8.5411 2.00000 89 -8.4122 2.00000 90 -8.4122 2.00000 91 -8.3161 2.00000 92 -8.3161 2.00000 93 -8.2566 2.00000 94 -8.2566 2.00000 95 -8.1105 2.00000 96 -8.1105 2.00000 97 -8.0297 2.00000 98 -8.0296 2.00000 99 -7.9038 2.00000 100 -7.9038 2.00000 101 -7.8077 2.00000 102 -7.8077 2.00000 103 -7.6670 2.00000 104 -7.6670 2.00000 105 -7.6256 2.00000 106 -7.6256 2.00000 107 -7.5880 2.00000 108 -7.5879 2.00000 109 -7.5780 2.00000 110 -7.5780 2.00000 111 -7.5277 2.00000 112 -7.5277 2.00000 113 -7.3591 2.00000 114 -7.3591 2.00000 115 -7.0684 2.00000 116 -7.0683 2.00000 117 -6.8434 2.00000 118 -6.8434 2.00000 119 -6.7137 2.00000 120 -6.7137 2.00000 121 -6.6400 2.00000 122 -6.6400 2.00000 123 -6.4466 2.00000 124 -6.4466 2.00000 125 -6.1467 2.00000 126 -6.1467 2.00000 127 -6.0522 2.00000 128 -6.0521 2.00000 129 -5.9223 2.00000 130 -5.9223 2.00000 131 -5.8303 2.00000 132 -5.8303 2.00000 133 -5.5129 2.00000 134 -5.5129 2.00000 135 -5.2341 2.00000 136 -5.2341 2.00000 137 -4.9510 2.00000 138 -4.9510 2.00000 139 -4.7476 2.00000 140 -4.7476 2.00000 141 -4.4922 2.00000 142 -4.4922 2.00000 143 -4.3836 2.00000 144 -4.3836 2.00000 145 -4.2463 2.00000 146 -4.2463 2.00000 147 -3.9448 2.00000 148 -3.9448 2.00000 149 -3.7915 2.00000 150 -3.7915 2.00000 151 -3.7390 2.00000 152 -3.7390 2.00000 153 -3.4236 2.00000 154 -3.4235 2.00000 155 -2.4651 2.00000 156 -2.4651 2.00000 157 -2.1797 2.00000 158 -2.1796 2.00000 159 -1.9284 1.89576 160 -1.9283 1.89537 161 -1.4948 0.00000 162 -1.4948 0.00000 163 0.3206 0.00000 164 0.3206 0.00000 165 0.9141 0.00000 166 0.9141 0.00000 167 1.2209 0.00000 168 1.2209 0.00000 169 1.5221 0.00000 170 1.5221 0.00000 171 1.8966 0.00000 172 1.8966 0.00000 173 2.3895 0.00000 174 2.3895 0.00000 175 2.6650 0.00000 176 2.6650 0.00000 177 2.8028 0.00000 178 2.8028 0.00000 179 3.0410 0.00000 180 3.0410 0.00000 181 3.1275 0.00000 182 3.1275 0.00000 183 3.2151 0.00000 184 3.2151 0.00000 185 3.4398 0.00000 186 3.4398 0.00000 187 3.5786 0.00000 188 3.5786 0.00000 189 3.7453 0.00000 190 3.7453 0.00000 191 3.8890 0.00000 192 3.8890 0.00000 193 4.1839 0.00000 194 4.1839 0.00000 195 4.2959 0.00000 196 4.2959 0.00000 197 4.3374 0.00000 198 4.3374 0.00000 199 4.4552 0.00000 200 4.4552 0.00000 201 4.6623 0.00000 202 4.6624 0.00000 203 4.7979 0.00000 204 4.7979 0.00000 205 4.8739 0.00000 206 4.8739 0.00000 207 5.0139 0.00000 208 5.0139 0.00000 209 5.0860 0.00000 210 5.0861 0.00000 211 5.2561 0.00000 212 5.2561 0.00000 213 5.4233 0.00000 214 5.4234 0.00000 215 5.5500 0.00000 216 5.5500 0.00000 217 5.6257 0.00000 218 5.6257 0.00000 219 5.6956 0.00000 220 5.6957 0.00000 221 5.7770 0.00000 222 5.7770 0.00000 223 5.8951 0.00000 224 5.8951 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2714 2.00000 2 -28.2698 2.00000 3 -26.3604 2.00000 4 -26.3590 2.00000 5 -25.6100 2.00000 6 -25.5827 2.00000 7 -25.4155 2.00000 8 -25.4108 2.00000 9 -25.1079 2.00000 10 -25.1067 2.00000 11 -25.0367 2.00000 12 -25.0014 2.00000 13 -24.5548 2.00000 14 -24.5506 2.00000 15 -24.4742 2.00000 16 -24.4737 2.00000 17 -24.1971 2.00000 18 -24.1928 2.00000 19 -24.0219 2.00000 20 -23.9711 2.00000 21 -23.9021 2.00000 22 -23.8377 2.00000 23 -23.4473 2.00000 24 -23.4452 2.00000 25 -23.1130 2.00000 26 -23.0990 2.00000 27 -22.1755 2.00000 28 -22.1716 2.00000 29 -21.8777 2.00000 30 -21.8638 2.00000 31 -21.5506 2.00000 32 -21.5135 2.00000 33 -21.2215 2.00000 34 -21.1589 2.00000 35 -20.3569 2.00000 36 -20.3563 2.00000 37 -20.3359 2.00000 38 -20.3219 2.00000 39 -20.1163 2.00000 40 -20.0829 2.00000 41 -14.5474 2.00000 42 -14.5042 2.00000 43 -14.1807 2.00000 44 -14.1715 2.00000 45 -13.5538 2.00000 46 -13.3783 2.00000 47 -13.3142 2.00000 48 -13.3061 2.00000 49 -13.1038 2.00000 50 -13.0426 2.00000 51 -12.8546 2.00000 52 -12.8396 2.00000 53 -12.5278 2.00000 54 -12.4271 2.00000 55 -11.7132 2.00000 56 -11.6169 2.00000 57 -11.5432 2.00000 58 -11.4978 2.00000 59 -11.4386 2.00000 60 -11.2894 2.00000 61 -11.2083 2.00000 62 -11.1769 2.00000 63 -11.0121 2.00000 64 -10.9911 2.00000 65 -10.8234 2.00000 66 -10.7280 2.00000 67 -10.7205 2.00000 68 -10.6075 2.00000 69 -10.5621 2.00000 70 -10.4664 2.00000 71 -10.0800 2.00000 72 -10.0697 2.00000 73 -10.0049 2.00000 74 -9.9798 2.00000 75 -9.9177 2.00000 76 -9.9094 2.00000 77 -9.8501 2.00000 78 -9.7523 2.00000 79 -9.7072 2.00000 80 -9.6030 2.00000 81 -9.5745 2.00000 82 -9.5356 2.00000 83 -9.4367 2.00000 84 -9.3609 2.00000 85 -9.0350 2.00000 86 -9.0250 2.00000 87 -8.5952 2.00000 88 -8.5324 2.00000 89 -8.4258 2.00000 90 -8.4194 2.00000 91 -8.4108 2.00000 92 -8.3511 2.00000 93 -8.2176 2.00000 94 -8.1644 2.00000 95 -8.1377 2.00000 96 -8.0744 2.00000 97 -8.0255 2.00000 98 -8.0098 2.00000 99 -7.9656 2.00000 100 -7.9040 2.00000 101 -7.8246 2.00000 102 -7.7835 2.00000 103 -7.7187 2.00000 104 -7.7155 2.00000 105 -7.6510 2.00000 106 -7.6507 2.00000 107 -7.5926 2.00000 108 -7.5912 2.00000 109 -7.5524 2.00000 110 -7.5456 2.00000 111 -7.4750 2.00000 112 -7.4702 2.00000 113 -7.4025 2.00000 114 -7.3892 2.00000 115 -7.1211 2.00000 116 -7.0437 2.00000 117 -6.8918 2.00000 118 -6.7903 2.00000 119 -6.7147 2.00000 120 -6.6948 2.00000 121 -6.6618 2.00000 122 -6.5629 2.00000 123 -6.4603 2.00000 124 -6.2972 2.00000 125 -6.2185 2.00000 126 -6.1779 2.00000 127 -6.1462 2.00000 128 -6.0951 2.00000 129 -5.9307 2.00000 130 -5.9212 2.00000 131 -5.8930 2.00000 132 -5.8844 2.00000 133 -5.6035 2.00000 134 -5.4861 2.00000 135 -5.2127 2.00000 136 -5.1927 2.00000 137 -4.9802 2.00000 138 -4.9565 2.00000 139 -4.8229 2.00000 140 -4.8009 2.00000 141 -4.5054 2.00000 142 -4.4778 2.00000 143 -4.3890 2.00000 144 -4.3284 2.00000 145 -4.2424 2.00000 146 -4.2296 2.00000 147 -3.9574 2.00000 148 -3.9364 2.00000 149 -3.8241 2.00000 150 -3.7820 2.00000 151 -3.7529 2.00000 152 -3.7149 2.00000 153 -3.4159 2.00000 154 -3.4084 2.00000 155 -2.4965 2.00000 156 -2.4383 2.00000 157 -2.1948 2.00000 158 -2.1512 2.00000 159 -1.9335 1.92312 160 -1.9266 1.88475 161 -1.1938 0.00000 162 -1.1909 0.00000 163 -0.2219 0.00000 164 -0.0216 0.00000 165 0.7302 0.00000 166 0.8730 0.00000 167 1.2131 0.00000 168 1.6305 0.00000 169 1.7015 0.00000 170 1.7409 0.00000 171 1.9229 0.00000 172 1.9656 0.00000 173 2.4588 0.00000 174 2.5299 0.00000 175 2.5766 0.00000 176 2.7167 0.00000 177 2.7567 0.00000 178 2.8311 0.00000 179 2.9488 0.00000 180 2.9697 0.00000 181 3.2138 0.00000 182 3.2148 0.00000 183 3.2289 0.00000 184 3.2758 0.00000 185 3.3670 0.00000 186 3.3869 0.00000 187 3.5364 0.00000 188 3.5585 0.00000 189 3.6578 0.00000 190 3.7406 0.00000 191 3.8549 0.00000 192 3.8750 0.00000 193 3.9868 0.00000 194 4.0854 0.00000 195 4.2362 0.00000 196 4.2816 0.00000 197 4.3574 0.00000 198 4.4006 0.00000 199 4.4698 0.00000 200 4.5209 0.00000 201 4.6914 0.00000 202 4.7348 0.00000 203 4.8490 0.00000 204 4.8543 0.00000 205 4.9250 0.00000 206 4.9702 0.00000 207 5.0641 0.00000 208 5.1026 0.00000 209 5.1941 0.00000 210 5.2157 0.00000 211 5.3070 0.00000 212 5.3693 0.00000 213 5.4509 0.00000 214 5.4935 0.00000 215 5.5253 0.00000 216 5.5797 0.00000 217 5.6100 0.00000 218 5.6393 0.00000 219 5.6796 0.00000 220 5.7489 0.00000 221 5.7618 0.00000 222 5.8494 0.00000 223 5.8618 0.00000 224 5.9677 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.954 0.000 0.011 -0.008 0.000 0.023 -0.016 -0.000 0.000 6.919 0.001 -0.000 10.352 0.001 -0.000 0.002 0.011 0.001 6.919 0.001 0.001 10.353 0.001 -0.002 -0.008 -0.000 0.001 6.919 -0.000 0.001 10.351 0.000 0.000 10.352 0.001 -0.000 14.569 0.001 -0.001 0.006 0.023 0.001 10.353 0.001 0.001 14.571 0.002 -0.004 -0.016 -0.000 0.001 10.351 -0.001 0.002 14.568 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.001 -0.040 0.027 -0.000 0.005 -0.004 0.007 0.006 -0.008 -0.015 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.002 0.003 -0.010 -0.000 -0.001 -0.000 0.001 0.002 -0.000 -0.008 -0.040 0.001 0.002 0.100 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.027 -0.002 0.003 -0.009 0.114 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.012 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.015 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.003 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289436 Edisp (eV): -5.16113 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78319.83146 78241.29786-84877.39404 -201.50885 619.71615 88.73665 Hartree 83059.42084 83221.56248-77321.82600 -70.02044 294.48892 73.52462 E(xc) -1469.11843 -1470.59717 -1472.22560 -0.71097 1.71243 0.10627 Local ************************157868.72593 237.28489 -833.61533 -164.34755 n-local -843.94220 -838.44204 -852.90012 -1.77636 2.58711 0.82121 augment 205.02214 212.95272 217.76205 2.20224 -5.33672 0.26009 Kinetic 6037.72912 6139.01340 6226.32181 33.68368 -79.07205 2.16651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70689 -6.87065 -5.86329 0.03041 0.14170 -0.03122 ------------------------------------------------------------------------------------- Total 2.23862 -4.14338 -4.66062 -0.81541 0.62220 1.23658 in kB 1.93238 -3.57658 -4.02306 -0.70386 0.53709 1.06742 external pressure = -1.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.479E+01 -.294E+01 0.148E+03 -.387E+01 0.290E+01 -.149E+03 -.976E+00 0.232E-01 0.134E+01 -.101E-03 -.275E-03 0.105E-02 0.479E+01 -.294E+01 0.148E+03 -.387E+01 0.290E+01 -.149E+03 -.976E+00 0.232E-01 0.134E+01 -.182E-03 0.240E-03 0.109E-02 0.328E+01 -.447E+01 -.277E+03 -.339E+01 0.381E+01 0.276E+03 0.139E+00 0.711E+00 0.121E+01 0.148E-03 -.830E-04 0.122E-02 0.328E+01 -.447E+01 -.277E+03 -.339E+01 0.381E+01 0.276E+03 0.139E+00 0.711E+00 0.121E+01 0.147E-03 -.712E-04 0.122E-02 0.129E+00 -.994E+01 -.281E+03 -.565E+00 0.120E+02 0.276E+03 0.400E+00 -.212E+01 0.498E+01 0.293E-03 -.123E-02 0.649E-02 0.278E+01 0.701E+01 0.988E+03 -.425E+01 -.918E+01 -.995E+03 0.138E+01 0.211E+01 0.617E+01 0.561E-03 0.134E-02 0.260E-02 0.129E+00 -.994E+01 -.281E+03 -.565E+00 0.120E+02 0.276E+03 0.400E+00 -.212E+01 0.498E+01 0.310E-03 -.113E-02 0.660E-02 0.278E+01 0.701E+01 0.988E+03 -.425E+01 -.918E+01 -.995E+03 0.138E+01 0.211E+01 0.617E+01 0.555E-03 0.101E-02 0.736E-03 -.182E+03 0.109E+03 -.190E+03 0.217E+03 -.131E+03 0.181E+03 -.352E+02 0.215E+02 0.932E+01 -.559E-03 0.171E-02 0.669E-02 0.206E+03 -.170E+03 0.109E+04 -.237E+03 0.200E+03 -.111E+04 0.311E+02 -.303E+02 0.140E+02 0.143E-02 -.336E-02 0.240E-03 -.182E+03 0.109E+03 -.190E+03 0.217E+03 -.131E+03 0.181E+03 -.352E+02 0.215E+02 0.932E+01 -.556E-03 0.168E-02 0.655E-02 0.206E+03 -.170E+03 0.109E+04 -.237E+03 0.200E+03 -.111E+04 0.311E+02 -.303E+02 0.140E+02 -.631E-03 0.560E-03 -.281E-03 -.229E+02 -.839E+02 -.838E+03 0.253E+02 0.945E+02 0.871E+03 -.254E+01 -.105E+02 -.333E+02 0.167E-02 0.195E-02 0.338E-02 0.771E+00 0.217E+03 0.127E+04 -.129E+01 -.255E+03 -.131E+04 0.541E+00 0.381E+02 0.378E+02 0.106E-02 -.128E-02 -.141E-02 -.229E+02 -.839E+02 -.838E+03 0.253E+02 0.945E+02 0.871E+03 -.254E+01 -.105E+02 -.333E+02 0.167E-02 0.200E-02 0.340E-02 0.771E+00 0.217E+03 0.127E+04 -.129E+01 -.255E+03 -.131E+04 0.541E+00 0.381E+02 0.378E+02 0.149E-02 0.188E-02 0.159E-02 -.293E+01 -.197E+03 0.629E+02 0.329E+01 0.236E+03 -.948E+02 -.392E+00 -.388E+02 0.318E+02 -.199E-02 -.209E-03 0.327E-02 0.536E+02 0.114E+03 0.500E+03 -.595E+02 -.128E+03 -.470E+03 0.595E+01 0.140E+02 -.301E+02 -.377E-03 -.826E-03 0.385E-02 -.293E+01 -.197E+03 0.629E+02 0.329E+01 0.236E+03 -.948E+02 -.392E+00 -.388E+02 0.318E+02 -.195E-02 0.654E-04 0.329E-02 0.536E+02 0.114E+03 0.500E+03 -.595E+02 -.128E+03 -.470E+03 0.595E+01 0.140E+02 -.301E+02 0.549E-04 0.813E-03 0.813E-03 0.176E+03 0.137E+03 -.231E+03 -.208E+03 -.163E+03 0.224E+03 0.325E+02 0.264E+02 0.629E+01 -.558E-03 -.895E-04 0.922E-02 -.250E+03 -.916E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.361E+02 -.182E+02 0.594E+01 0.517E-03 0.708E-03 0.341E-03 0.176E+03 0.137E+03 -.231E+03 -.208E+03 -.163E+03 0.224E+03 0.325E+02 0.264E+02 0.629E+01 -.529E-03 -.593E-04 0.939E-02 -.250E+03 -.916E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.361E+02 -.182E+02 0.594E+01 -.240E-02 -.146E-02 0.186E-03 -.243E+02 -.228E+02 0.237E+03 0.169E+02 0.240E+02 -.276E+03 0.746E+01 -.123E+01 0.392E+02 -.574E-03 -.226E-02 0.453E-02 0.270E+02 0.349E+02 0.571E+03 -.198E+02 -.442E+02 -.544E+03 -.733E+01 0.934E+01 -.270E+02 0.179E-02 -.170E-02 0.226E-02 -.243E+02 -.228E+02 0.237E+03 0.169E+02 0.240E+02 -.276E+03 0.746E+01 -.123E+01 0.392E+02 -.407E-03 -.172E-02 0.419E-02 0.270E+02 0.349E+02 0.571E+03 -.198E+02 -.442E+02 -.544E+03 -.733E+01 0.934E+01 -.270E+02 0.575E-03 0.791E-03 0.260E-02 -.275E+02 0.371E+02 0.660E+02 0.652E+02 -.556E+02 -.577E+02 -.379E+02 0.184E+02 -.832E+01 -.197E-02 -.208E-02 0.247E-02 0.553E+02 -.547E+02 0.791E+03 -.815E+02 0.680E+02 -.784E+03 0.263E+02 -.133E+02 -.710E+01 -.983E-03 -.168E-02 0.211E-03 -.275E+02 0.371E+02 0.660E+02 0.652E+02 -.556E+02 -.577E+02 -.379E+02 0.184E+02 -.832E+01 -.183E-02 -.262E-02 0.256E-02 0.553E+02 -.547E+02 0.791E+03 -.815E+02 0.680E+02 -.784E+03 0.263E+02 -.133E+02 -.710E+01 -.210E-02 -.482E-02 0.495E-03 0.387E+02 -.202E+02 0.202E+03 -.579E+02 0.384E+02 -.174E+03 0.191E+02 -.182E+02 -.273E+02 -.174E-02 -.105E-03 0.350E-02 -.482E+02 -.918E+01 0.494E+03 0.334E+02 -.648E+01 -.469E+03 0.149E+02 0.156E+02 -.247E+02 -.101E-02 -.295E-02 0.376E-02 0.387E+02 -.202E+02 0.202E+03 -.579E+02 0.384E+02 -.174E+03 0.191E+02 -.182E+02 -.273E+02 -.171E-02 0.521E-03 0.491E-02 -.482E+02 -.918E+01 0.494E+03 0.334E+02 -.648E+01 -.469E+03 0.149E+02 0.156E+02 -.247E+02 -.187E-02 -.302E-02 0.262E-02 0.908E+01 0.251E+01 -.745E+03 -.270E+02 -.885E+00 0.772E+03 0.180E+02 -.159E+01 -.271E+02 0.372E-03 0.184E-02 0.262E-02 0.509E+01 -.398E+00 -.107E+04 -.206E+02 0.243E+02 0.109E+04 0.155E+02 -.239E+02 -.247E+02 0.113E-02 -.443E-02 0.188E-02 0.908E+01 0.251E+01 -.745E+03 -.270E+02 -.885E+00 0.772E+03 0.180E+02 -.159E+01 -.271E+02 0.369E-03 0.188E-02 0.260E-02 0.509E+01 -.398E+00 -.107E+04 -.206E+02 0.243E+02 0.109E+04 0.155E+02 -.239E+02 -.247E+02 0.113E-02 -.441E-02 0.189E-02 0.570E+00 -.736E+01 -.797E+03 0.140E+02 0.958E+01 0.826E+03 -.146E+02 -.218E+01 -.284E+02 -.161E-02 0.531E-03 0.655E-02 -.292E+02 0.120E+02 -.105E+04 0.655E+02 -.167E+01 0.106E+04 -.364E+02 -.105E+02 -.518E+01 0.667E-03 0.640E-03 0.110E-02 0.570E+00 -.736E+01 -.797E+03 0.140E+02 0.958E+01 0.826E+03 -.146E+02 -.218E+01 -.284E+02 -.162E-02 0.494E-03 0.657E-02 -.292E+02 0.120E+02 -.105E+04 0.655E+02 -.167E+01 0.106E+04 -.364E+02 -.105E+02 -.518E+01 0.668E-03 0.629E-03 0.108E-02 -.236E+01 -.451E+02 -.108E+04 0.863E+01 0.583E+02 0.104E+04 -.627E+01 -.132E+02 0.392E+02 0.617E-02 -.344E-02 0.242E-02 0.914E+01 -.209E+00 -.447E+03 -.103E+02 0.516E+01 0.476E+03 0.116E+01 -.491E+01 -.288E+02 -.139E-02 0.293E-02 0.547E-02 -.236E+01 -.451E+02 -.108E+04 0.863E+01 0.583E+02 0.104E+04 -.627E+01 -.132E+02 0.392E+02 0.617E-02 -.345E-02 0.243E-02 0.914E+01 -.209E+00 -.447E+03 -.103E+02 0.516E+01 0.476E+03 0.116E+01 -.491E+01 -.288E+02 -.138E-02 0.286E-02 0.538E-02 0.130E+02 -.458E+02 -.273E+02 -.154E+02 0.514E+02 0.331E+02 0.245E+01 -.555E+01 -.569E+01 -.330E-04 0.700E-04 0.958E-03 0.345E+01 0.189E+02 0.173E+03 -.158E+01 -.221E+02 -.178E+03 -.184E+01 0.320E+01 0.504E+01 0.257E-03 -.229E-03 0.932E-04 0.130E+02 -.458E+02 -.273E+02 -.154E+02 0.514E+02 0.331E+02 0.245E+01 -.555E+01 -.569E+01 -.243E-04 0.106E-03 0.901E-03 0.345E+01 0.189E+02 0.173E+03 -.158E+01 -.221E+02 -.178E+03 -.184E+01 0.320E+01 0.504E+01 -.141E-03 0.327E-03 0.280E-03 -.453E+02 0.349E+02 -.210E+01 0.507E+02 -.399E+02 0.558E+01 -.542E+01 0.502E+01 -.348E+01 -.747E-04 -.540E-04 0.765E-03 0.377E+02 -.202E+02 0.125E+03 -.426E+02 0.250E+02 -.127E+03 0.489E+01 -.476E+01 0.181E+01 0.102E-03 -.403E-04 0.432E-03 -.453E+02 0.349E+02 -.210E+01 0.507E+02 -.399E+02 0.558E+01 -.542E+01 0.502E+01 -.348E+01 -.473E-04 0.346E-04 0.736E-03 0.377E+02 -.202E+02 0.125E+03 -.426E+02 0.250E+02 -.127E+03 0.489E+01 -.476E+01 0.181E+01 -.758E-04 0.489E-03 0.177E-03 0.611E+02 0.336E+02 0.583E+02 -.676E+02 -.372E+02 -.618E+02 0.649E+01 0.364E+01 0.358E+01 0.344E-03 0.140E-03 0.859E-03 -.368E+02 -.179E+02 0.115E+03 0.431E+02 0.212E+02 -.114E+03 -.632E+01 -.322E+01 -.852E+00 0.330E-03 0.304E-03 0.647E-04 0.611E+02 0.336E+02 0.583E+02 -.676E+02 -.372E+02 -.618E+02 0.649E+01 0.364E+01 0.358E+01 0.372E-03 0.189E-04 0.869E-03 -.368E+02 -.179E+02 0.115E+03 0.431E+02 0.212E+02 -.114E+03 -.632E+01 -.322E+01 -.852E+00 -.236E-04 -.186E-03 0.317E-03 0.266E+02 -.601E+02 -.112E+02 -.290E+02 0.676E+02 0.137E+02 0.237E+01 -.753E+01 -.250E+01 -.201E-04 -.859E-04 0.674E-03 -.120E+02 0.303E+02 0.196E+03 0.129E+02 -.365E+02 -.200E+03 -.914E+00 0.611E+01 0.470E+01 -.187E-04 0.378E-03 -.929E-04 0.266E+02 -.601E+02 -.112E+02 -.290E+02 0.676E+02 0.137E+02 0.237E+01 -.753E+01 -.250E+01 -.278E-05 -.139E-03 0.734E-03 -.120E+02 0.303E+02 0.196E+03 0.129E+02 -.365E+02 -.200E+03 -.914E+00 0.611E+01 0.470E+01 -.304E-03 -.401E-03 -.739E-04 -.672E+02 -.589E+00 0.613E+02 0.749E+02 -.228E+00 -.631E+02 -.765E+01 0.792E+00 0.182E+01 0.110E-03 -.172E-03 0.441E-03 -.162E+01 -.255E+01 0.156E+03 -.125E+01 0.301E+01 -.161E+03 0.289E+01 -.435E+00 0.456E+01 0.721E-04 -.154E-03 0.386E-03 -.672E+02 -.589E+00 0.613E+02 0.749E+02 -.228E+00 -.631E+02 -.765E+01 0.792E+00 0.182E+01 0.142E-03 -.629E-04 0.698E-03 -.162E+01 -.255E+01 0.156E+03 -.125E+01 0.301E+01 -.161E+03 0.289E+01 -.435E+00 0.456E+01 -.291E-03 -.165E-03 0.298E-04 0.328E+02 0.374E+02 0.824E+02 -.355E+02 -.422E+02 -.864E+02 0.281E+01 0.476E+01 0.401E+01 -.872E-04 -.181E-03 0.162E-03 -.603E+02 -.407E+02 0.107E+03 0.670E+02 0.451E+02 -.108E+03 -.672E+01 -.435E+01 0.126E+01 0.159E-04 -.870E-04 0.505E-03 0.328E+02 0.374E+02 0.824E+02 -.355E+02 -.422E+02 -.864E+02 0.281E+01 0.476E+01 0.401E+01 -.106E-03 -.122E-03 0.563E-03 -.603E+02 -.407E+02 0.107E+03 0.670E+02 0.451E+02 -.108E+03 -.672E+01 -.435E+01 0.126E+01 -.613E-05 -.181E-03 0.369E-03 0.402E+01 -.167E+02 -.481E+02 -.519E+01 0.207E+02 0.431E+02 0.116E+01 -.395E+01 0.509E+01 0.107E-05 0.589E-04 0.862E-03 0.167E+02 0.727E+02 -.164E+03 -.179E+02 -.805E+02 0.163E+03 0.118E+01 0.788E+01 0.965E+00 0.127E-03 0.411E-03 0.493E-03 0.402E+01 -.167E+02 -.481E+02 -.519E+01 0.207E+02 0.431E+02 0.116E+01 -.395E+01 0.509E+01 0.122E-05 0.659E-04 0.852E-03 0.167E+02 0.727E+02 -.164E+03 -.179E+02 -.805E+02 0.163E+03 0.118E+01 0.788E+01 0.965E+00 0.127E-03 0.410E-03 0.497E-03 -.511E+02 0.174E+02 -.957E+02 0.574E+02 -.215E+02 0.939E+02 -.622E+01 0.399E+01 0.177E+01 0.104E-04 -.127E-04 0.666E-03 -.495E+02 -.933E+01 -.136E+03 0.556E+02 0.108E+02 0.132E+03 -.598E+01 -.148E+01 0.392E+01 -.207E-05 -.284E-03 0.575E-03 -.511E+02 0.174E+02 -.957E+02 0.574E+02 -.215E+02 0.939E+02 -.622E+01 0.399E+01 0.177E+01 0.120E-04 -.398E-05 0.663E-03 -.495E+02 -.933E+01 -.136E+03 0.556E+02 0.108E+02 0.132E+03 -.598E+01 -.148E+01 0.392E+01 -.113E-05 -.280E-03 0.579E-03 0.399E+02 0.189E+02 -.115E+03 -.453E+02 -.230E+02 0.113E+03 0.538E+01 0.408E+01 0.125E+01 -.446E-03 -.387E-03 0.665E-03 0.702E+02 -.232E+02 -.218E+03 -.773E+02 0.254E+02 0.222E+03 0.709E+01 -.230E+01 -.366E+01 -.276E-03 -.169E-05 0.361E-03 0.399E+02 0.189E+02 -.115E+03 -.453E+02 -.230E+02 0.113E+03 0.538E+01 0.408E+01 0.125E+01 -.446E-03 -.395E-03 0.667E-03 0.702E+02 -.232E+02 -.218E+03 -.773E+02 0.254E+02 0.222E+03 0.709E+01 -.230E+01 -.366E+01 -.276E-03 -.311E-05 0.359E-03 -.462E+00 -.244E+02 -.481E+02 0.139E+01 0.289E+02 0.423E+02 -.831E+00 -.447E+01 0.579E+01 0.539E-04 0.524E-03 0.403E-03 0.663E+01 0.494E+02 -.130E+03 -.833E+01 -.551E+02 0.126E+03 0.168E+01 0.586E+01 0.399E+01 -.884E-04 -.252E-04 0.322E-03 -.462E+00 -.244E+02 -.481E+02 0.139E+01 0.289E+02 0.423E+02 -.831E+00 -.447E+01 0.579E+01 0.546E-04 0.516E-03 0.414E-03 0.663E+01 0.494E+02 -.130E+03 -.833E+01 -.551E+02 0.126E+03 0.168E+01 0.586E+01 0.399E+01 -.885E-04 -.258E-04 0.317E-03 0.703E+02 -.172E+02 -.228E+03 -.772E+02 0.187E+02 0.233E+03 0.684E+01 -.144E+01 -.449E+01 0.146E-03 -.145E-03 0.453E-03 0.369E+02 0.163E+01 0.555E+00 -.432E+02 -.207E+01 -.570E+01 0.626E+01 0.469E+00 0.512E+01 -.142E-03 0.731E-04 0.782E-03 0.703E+02 -.172E+02 -.228E+03 -.772E+02 0.187E+02 0.233E+03 0.684E+01 -.144E+01 -.449E+01 0.146E-03 -.146E-03 0.454E-03 0.369E+02 0.163E+01 0.555E+00 -.432E+02 -.207E+01 -.570E+01 0.626E+01 0.469E+00 0.512E+01 -.139E-03 0.577E-04 0.761E-03 -.590E+02 0.296E+02 -.234E+03 0.648E+02 -.331E+02 0.239E+03 -.582E+01 0.344E+01 -.490E+01 -.935E-04 0.158E-03 -.764E-04 -.324E+02 0.141E+02 -.171E+02 0.387E+02 -.160E+02 0.135E+02 -.633E+01 0.191E+01 0.359E+01 0.220E-03 0.225E-04 0.724E-03 -.590E+02 0.296E+02 -.234E+03 0.648E+02 -.331E+02 0.239E+03 -.582E+01 0.344E+01 -.490E+01 -.934E-04 0.159E-03 -.767E-04 -.324E+02 0.141E+02 -.171E+02 0.387E+02 -.160E+02 0.135E+02 -.633E+01 0.191E+01 0.359E+01 0.219E-03 0.346E-04 0.747E-03 ----------------------------------------------------------------------------------------------- 0.119E+02 0.618E+02 0.836E+02 0.263E-12 0.259E-12 0.111E-11 -.119E+02 -.617E+02 -.838E+02 -.156E-02 -.213E-01 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07706 -0.09398 15.10308 -0.034678 -0.011294 -0.020835 3.52817 4.85632 15.10308 -0.034678 -0.011294 -0.020835 6.82818 9.10407 21.18638 0.035173 0.030491 0.013171 3.22294 4.15378 21.18638 0.035173 0.030491 0.013171 3.15541 8.11239 18.84705 -0.031534 -0.101533 0.147146 3.86447 1.66736 12.56748 -0.091369 -0.050797 0.015395 6.76065 3.16209 18.84705 -0.031534 -0.101533 0.147146 0.25923 6.61766 12.56748 -0.091369 -0.050797 0.015395 0.78319 2.33611 18.66257 -0.072729 0.007913 0.046245 6.43495 7.65603 12.37619 -0.020602 0.048210 0.015555 4.38843 7.28641 18.66257 -0.072729 0.007913 0.046245 2.82971 2.70574 12.37619 -0.020602 0.048210 0.015555 3.19444 8.67299 20.29156 -0.057170 0.058705 -0.019226 3.84810 0.62441 11.57139 0.014192 -0.053082 -0.040734 6.79967 3.72269 20.29156 -0.057170 0.058705 -0.019226 0.24286 5.57471 11.57139 0.014192 -0.053082 -0.040734 3.10729 9.22574 17.92408 -0.024230 -0.019599 -0.019355 3.61079 1.02223 13.97653 0.058006 0.005340 0.031894 6.71252 4.27544 17.92408 -0.024230 -0.019599 -0.019355 0.00556 5.97253 13.97653 0.058006 0.005340 0.031894 1.97058 7.20440 18.78221 0.082920 0.003901 -0.002909 5.21509 2.33214 12.68450 0.051057 0.065763 -0.012936 5.57582 2.25410 18.78221 0.082920 0.003901 -0.002909 1.60986 7.28244 12.68450 0.051057 0.065763 -0.012936 1.37607 0.76049 16.35615 0.035253 -0.036979 -0.075415 5.39827 8.95404 14.32547 -0.043574 -0.014093 0.005780 4.98131 5.71078 16.35615 0.035253 -0.036979 -0.075415 1.79303 4.00375 14.32547 -0.043574 -0.014093 0.005780 2.23585 4.92658 16.90505 -0.130602 -0.072026 -0.037940 4.85221 4.82912 13.63871 0.026935 -0.019775 -0.001965 5.84108 -0.02372 16.90505 -0.130602 -0.072026 -0.037940 1.24697 9.77942 13.63871 0.026935 -0.019775 -0.001965 0.55221 7.85326 15.77174 -0.099714 0.003509 0.031367 6.63747 1.94201 14.72820 -0.019539 -0.034890 0.056201 4.15744 2.90296 15.77174 -0.099714 0.003509 0.031367 3.03223 6.89231 14.72820 -0.019539 -0.034890 0.056201 1.13774 0.60207 20.57008 -0.004554 0.017079 -0.015092 1.22362 7.96793 21.93729 -0.041169 -0.050769 0.100930 4.74297 5.55236 20.57008 -0.004554 0.017079 -0.015092 4.82885 3.01763 21.93729 -0.041169 -0.050769 0.100930 1.59598 5.35735 20.73960 -0.004603 0.043688 0.027104 1.96177 2.70790 22.13775 -0.047185 -0.093175 -0.087540 5.20121 0.40705 20.73960 -0.004603 0.043688 0.027104 5.56701 7.65819 22.13775 -0.047185 -0.093175 -0.087540 3.28943 5.17150 23.11462 0.006570 0.030958 0.003964 3.21599 3.11655 19.47158 0.026782 0.049967 0.092728 6.89466 0.22120 23.11462 0.006570 0.030958 0.003964 6.82122 8.06684 19.47158 0.026782 0.049967 0.092728 1.09760 1.39597 17.03935 -0.021582 0.059065 0.075653 5.70714 8.43287 13.49182 0.034985 0.028503 0.018012 4.70283 6.34627 17.03935 -0.021582 0.059065 0.075653 2.10190 3.48258 13.49182 0.034985 0.028503 0.018012 2.01918 0.16712 16.79592 -0.025156 0.016540 -0.016406 4.70646 9.63650 14.05403 0.044118 0.011049 0.004830 5.62441 5.11742 16.79592 -0.025156 0.016540 -0.016406 1.10122 4.68620 14.05403 0.044118 0.011049 0.004830 1.45064 4.51683 16.48618 0.043799 0.031659 0.054440 5.74770 5.26691 13.75433 -0.034122 0.021853 -0.004718 5.05588 9.46713 16.48618 0.043799 0.031659 0.054440 2.14247 0.31662 13.75433 -0.034122 0.021853 -0.004718 1.93640 5.81207 17.19079 -0.013456 0.018341 -0.049122 4.98362 4.04419 13.04857 -0.019793 -0.065296 -0.007650 5.54163 0.86178 17.19079 -0.013456 0.018341 -0.049122 1.37838 8.99448 13.04857 -0.019793 -0.065296 -0.007650 1.50635 7.75133 15.53867 0.062389 -0.000585 -0.025227 6.07693 2.04260 13.84451 0.015658 0.010003 -0.001698 5.11158 2.80103 15.53867 0.062389 -0.000585 -0.025227 2.47170 6.99289 13.84451 0.015658 0.010003 -0.001698 0.15351 7.14432 15.16013 0.054264 -0.013153 -0.016785 0.23898 2.47034 14.56655 0.021511 0.013999 -0.000059 3.75874 2.19403 15.16013 0.054264 -0.013153 -0.016785 3.84422 7.42063 14.56655 0.021511 0.013999 -0.000059 0.96371 1.21687 19.77166 -0.010345 -0.054898 0.034637 1.08603 7.00135 21.80848 0.049974 0.037324 -0.075241 4.56895 6.16716 19.77166 -0.010345 -0.054898 0.034637 4.69127 2.05106 21.80848 0.049974 0.037324 -0.075241 1.95031 0.08071 20.32711 -0.017370 -0.060329 0.028713 2.03991 8.15732 21.38737 0.062927 0.003744 -0.108103 5.55555 5.03101 20.32711 -0.017370 -0.060329 0.028713 5.64514 3.20702 21.38737 0.062927 0.003744 -0.108103 0.80419 4.75938 20.53704 0.011981 0.000976 -0.034504 1.12398 2.97224 22.55815 0.052194 -0.000972 -0.038627 4.40942 -0.19091 20.53704 0.011981 0.000976 -0.034504 4.72922 7.92254 22.55815 0.052194 -0.000972 -0.038627 1.70188 5.96125 19.94604 0.113045 0.023915 0.006154 1.71034 1.90468 21.58840 -0.011834 0.096403 -0.011503 5.30711 1.01096 19.94604 0.113045 0.023915 0.006154 5.31557 6.85498 21.58840 -0.011834 0.096403 -0.011503 2.49563 5.32480 23.65988 0.019072 0.025140 -0.050599 2.46120 3.05754 18.84468 -0.070061 0.042620 -0.002029 6.10087 0.37451 23.65988 0.019072 0.025140 -0.050599 6.06644 8.00784 18.84468 -0.070061 0.042620 -0.002029 0.34517 -0.18169 23.70810 0.019286 -0.072028 -0.024394 0.44669 7.81483 18.99346 0.004881 0.018619 -0.009306 3.95041 4.76861 23.70810 0.019286 -0.072028 -0.024394 4.05193 2.86454 18.99346 0.004881 0.018619 -0.009306 ----------------------------------------------------------------------------------- total drift: -0.003169 0.002596 0.002042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4195578108 eV energy without entropy= -504.4001620276 energy(sigma->0) = -504.40985992 d Force = 0.8558427E-02[ 0.681E-02, 0.103E-01] d Energy = 0.8569179E-02-0.108E-04 d Force =-0.1536936E+02[-0.153E+02,-0.154E+02] d Ewald =-0.1536935E+02-0.911E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008569 1 .order -0.008558 -0.010303 -0.006813 (g-gl).g = 0.554E-01 g.g = 0.521E-01 gl.gl = 0.399E-01 g(Force) = 0.521E-01 g(Stress)= 0.000E+00 ortho = 0.716E-04 gamma = 1.39001 trial = 0.19743 opt step = 0.58288 (harmonic = 0.58288) maximal distance =0.01749305 next E = -504.426198 (d E = -0.01521) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1066668E-01 (-0.8491713E+00) number of electron 319.9999995 magnetization augmentation part 24.2810672 magnetization free energy = -0.499247762592E+03 energy without entropy= -0.499229801543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1841112E-01 (-0.1720838E-01) number of electron 319.9999994 magnetization augmentation part 24.2494688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 0.8167 free energy = -0.499266173713E+03 energy without entropy= -0.499244671390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7401972E-02 (-0.1316557E-02) number of electron 319.9999995 magnetization augmentation part 24.3222028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 1.1192 0.2637 free energy = -0.499273575685E+03 energy without entropy= -0.499269332273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1160669E-01 (-0.4958331E-03) number of electron 319.9999995 magnetization augmentation part 24.2705408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 1.9840 1.0204 0.2465 free energy = -0.499261968995E+03 energy without entropy= -0.499241981052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1427711E-03 (-0.3250083E-03) number of electron 319.9999995 magnetization augmentation part 24.2783602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.0432 1.0181 0.4402 0.2426 free energy = -0.499262111766E+03 energy without entropy= -0.499243603415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9398269E-04 (-0.5566130E-03) number of electron 319.9999995 magnetization augmentation part 24.2755625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 2.1435 1.0003 1.0003 0.2452 0.1660 free energy = -0.499262205749E+03 energy without entropy= -0.499243298248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2129559E-03 (-0.1760882E-03) number of electron 319.9999995 magnetization augmentation part 24.2734410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 2.3117 1.2382 1.2382 0.8152 0.2441 0.1629 free energy = -0.499261992793E+03 energy without entropy= -0.499242526358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1281031E-05 (-0.7506370E-05) number of electron 319.9999995 magnetization augmentation part 24.2734410 magnetization free energy = -0.499261994074E+03 energy without entropy= -0.499242868872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4967 2 -41.4967 3 -44.6319 4 -44.6319 5 -99.8764 6 -96.0396 7 -99.8764 8 -96.0393 9 -79.6300 10 -75.7581 11 -79.6300 12 -75.7581 13 -79.8472 14 -75.3565 15 -79.8472 16 -75.3563 17 -79.1944 18 -76.1378 19 -79.1944 20 -76.1377 21 -79.5926 22 -76.0288 23 -79.5926 24 -76.0288 25 -78.3482 26 -77.0644 27 -78.3482 28 -77.0644 29 -78.7267 30 -76.5109 31 -78.7268 32 -76.5108 33 -77.4502 34 -77.3897 35 -77.4503 36 -77.3896 37 -80.5872 38 -80.6537 39 -80.5872 40 -80.6537 41 -80.5073 42 -80.8765 43 -80.5073 44 -80.8765 45 -81.7033 46 -79.8312 47 -81.7033 48 -79.8312 49 -42.3037 50 -39.6572 51 -42.3036 52 -39.6573 53 -42.0999 54 -40.1287 55 -42.0999 56 -40.1287 57 -42.4393 58 -39.6641 59 -42.4392 60 -39.6641 61 -42.4792 62 -39.8726 63 -42.4793 64 -39.8724 65 -41.1417 66 -39.6466 67 -41.1418 68 -39.6464 69 -40.3075 70 -41.1530 71 -40.3076 72 -41.1529 73 -43.2723 74 -44.2950 75 -43.2723 76 -44.2950 77 -43.9602 78 -43.8238 79 -43.9602 80 -43.8238 81 -43.4649 82 -44.9201 83 -43.4649 84 -44.9201 85 -43.6339 86 -43.8878 87 -43.6339 88 -43.8878 89 -45.5365 90 -43.2415 91 -45.5365 92 -43.2415 93 -45.4161 94 -43.0168 95 -45.4161 96 -43.0168 E-fermi : -1.8710 XC(G=0): -4.3407 alpha+bet : -3.1374 Fermi energy: -1.8709827569 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2857 2.00000 2 -28.2698 2.00000 3 -26.3689 2.00000 4 -26.3611 2.00000 5 -25.6255 2.00000 6 -25.5840 2.00000 7 -25.4074 2.00000 8 -25.3711 2.00000 9 -25.2111 2.00000 10 -25.0558 2.00000 11 -24.9853 2.00000 12 -24.9664 2.00000 13 -24.4933 2.00000 14 -24.4908 2.00000 15 -24.4861 2.00000 16 -24.4673 2.00000 17 -24.1378 2.00000 18 -24.1197 2.00000 19 -24.1073 2.00000 20 -24.0976 2.00000 21 -23.9535 2.00000 22 -23.8714 2.00000 23 -23.4450 2.00000 24 -23.4290 2.00000 25 -23.1172 2.00000 26 -23.1004 2.00000 27 -22.1881 2.00000 28 -22.1778 2.00000 29 -21.8383 2.00000 30 -21.8362 2.00000 31 -21.5970 2.00000 32 -21.5121 2.00000 33 -21.2210 2.00000 34 -21.1260 2.00000 35 -20.3764 2.00000 36 -20.3631 2.00000 37 -20.3351 2.00000 38 -20.3214 2.00000 39 -20.1149 2.00000 40 -20.0380 2.00000 41 -14.6044 2.00000 42 -14.2342 2.00000 43 -14.1995 2.00000 44 -14.1844 2.00000 45 -13.6133 2.00000 46 -13.4491 2.00000 47 -13.3198 2.00000 48 -13.2431 2.00000 49 -13.1681 2.00000 50 -12.8940 2.00000 51 -12.8303 2.00000 52 -12.6739 2.00000 53 -12.5628 2.00000 54 -12.5190 2.00000 55 -11.8315 2.00000 56 -11.7018 2.00000 57 -11.5925 2.00000 58 -11.4866 2.00000 59 -11.3915 2.00000 60 -11.3553 2.00000 61 -11.3018 2.00000 62 -11.2933 2.00000 63 -11.1805 2.00000 64 -11.0198 2.00000 65 -10.8426 2.00000 66 -10.8101 2.00000 67 -10.6049 2.00000 68 -10.5901 2.00000 69 -10.4876 2.00000 70 -10.3710 2.00000 71 -10.1553 2.00000 72 -10.0971 2.00000 73 -10.0239 2.00000 74 -9.9864 2.00000 75 -9.9462 2.00000 76 -9.9400 2.00000 77 -9.9032 2.00000 78 -9.7491 2.00000 79 -9.6149 2.00000 80 -9.5886 2.00000 81 -9.5747 2.00000 82 -9.4608 2.00000 83 -9.4528 2.00000 84 -9.4024 2.00000 85 -9.1228 2.00000 86 -8.6744 2.00000 87 -8.6425 2.00000 88 -8.4996 2.00000 89 -8.4978 2.00000 90 -8.3814 2.00000 91 -8.3688 2.00000 92 -8.3081 2.00000 93 -8.2394 2.00000 94 -8.1929 2.00000 95 -8.1535 2.00000 96 -8.1530 2.00000 97 -8.0639 2.00000 98 -8.0112 2.00000 99 -7.9407 2.00000 100 -7.8321 2.00000 101 -7.8021 2.00000 102 -7.7757 2.00000 103 -7.7305 2.00000 104 -7.7168 2.00000 105 -7.6810 2.00000 106 -7.6575 2.00000 107 -7.6125 2.00000 108 -7.5945 2.00000 109 -7.5725 2.00000 110 -7.5396 2.00000 111 -7.5040 2.00000 112 -7.4834 2.00000 113 -7.4180 2.00000 114 -7.2302 2.00000 115 -7.1039 2.00000 116 -6.9478 2.00000 117 -6.8338 2.00000 118 -6.8030 2.00000 119 -6.7278 2.00000 120 -6.6879 2.00000 121 -6.6442 2.00000 122 -6.6371 2.00000 123 -6.5252 2.00000 124 -6.4291 2.00000 125 -6.2926 2.00000 126 -6.1135 2.00000 127 -6.0177 2.00000 128 -6.0050 2.00000 129 -5.9148 2.00000 130 -5.9007 2.00000 131 -5.8655 2.00000 132 -5.7938 2.00000 133 -5.5380 2.00000 134 -5.4912 2.00000 135 -5.2300 2.00000 136 -5.2098 2.00000 137 -4.9763 2.00000 138 -4.9296 2.00000 139 -4.8480 2.00000 140 -4.6953 2.00000 141 -4.5606 2.00000 142 -4.4302 2.00000 143 -4.4181 2.00000 144 -4.3336 2.00000 145 -4.2344 2.00000 146 -4.1874 2.00000 147 -3.9640 2.00000 148 -3.9257 2.00000 149 -3.8198 2.00000 150 -3.8057 2.00000 151 -3.7191 2.00000 152 -3.7008 2.00000 153 -3.4454 2.00000 154 -3.3804 2.00000 155 -2.5161 2.00000 156 -2.4255 2.00000 157 -2.2055 2.00000 158 -2.1291 2.00000 159 -1.9409 1.95193 160 -1.9106 1.73786 161 -1.8825 1.25536 162 -0.7847 0.00000 163 -0.0628 0.00000 164 -0.0009 0.00000 165 0.7070 0.00000 166 0.9528 0.00000 167 1.3044 0.00000 168 1.5826 0.00000 169 1.6549 0.00000 170 1.6807 0.00000 171 2.0236 0.00000 172 2.0742 0.00000 173 2.3402 0.00000 174 2.4166 0.00000 175 2.5208 0.00000 176 2.6862 0.00000 177 2.6966 0.00000 178 2.8164 0.00000 179 2.9424 0.00000 180 3.0505 0.00000 181 3.0604 0.00000 182 3.1033 0.00000 183 3.1319 0.00000 184 3.3024 0.00000 185 3.3407 0.00000 186 3.4143 0.00000 187 3.5876 0.00000 188 3.6127 0.00000 189 3.6855 0.00000 190 3.7653 0.00000 191 3.7768 0.00000 192 3.8829 0.00000 193 4.0371 0.00000 194 4.1286 0.00000 195 4.2011 0.00000 196 4.2049 0.00000 197 4.2223 0.00000 198 4.3709 0.00000 199 4.4708 0.00000 200 4.5359 0.00000 201 4.5439 0.00000 202 4.7406 0.00000 203 4.8437 0.00000 204 4.8674 0.00000 205 4.9439 0.00000 206 4.9757 0.00000 207 5.1050 0.00000 208 5.1480 0.00000 209 5.2426 0.00000 210 5.3545 0.00000 211 5.3704 0.00000 212 5.3843 0.00000 213 5.4501 0.00000 214 5.5118 0.00000 215 5.5459 0.00000 216 5.5856 0.00000 217 5.6692 0.00000 218 5.6792 0.00000 219 5.7267 0.00000 220 5.7904 0.00000 221 5.8143 0.00000 222 5.8287 0.00000 223 5.9015 0.00000 224 5.9106 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2795 2.00000 2 -28.2715 2.00000 3 -26.3668 2.00000 4 -26.3629 2.00000 5 -25.6158 2.00000 6 -25.5951 2.00000 7 -25.3991 2.00000 8 -25.3814 2.00000 9 -25.1765 2.00000 10 -25.0956 2.00000 11 -24.9920 2.00000 12 -24.9823 2.00000 13 -24.5490 2.00000 14 -24.5380 2.00000 15 -24.4808 2.00000 16 -24.4713 2.00000 17 -24.1630 2.00000 18 -24.1564 2.00000 19 -24.0293 2.00000 20 -24.0081 2.00000 21 -23.9144 2.00000 22 -23.8621 2.00000 23 -23.4451 2.00000 24 -23.4370 2.00000 25 -23.1112 2.00000 26 -23.1025 2.00000 27 -22.1828 2.00000 28 -22.1773 2.00000 29 -21.8645 2.00000 30 -21.8616 2.00000 31 -21.5548 2.00000 32 -21.5107 2.00000 33 -21.1928 2.00000 34 -21.1488 2.00000 35 -20.3845 2.00000 36 -20.3600 2.00000 37 -20.3394 2.00000 38 -20.3234 2.00000 39 -20.0923 2.00000 40 -20.0533 2.00000 41 -14.6011 2.00000 42 -14.4430 2.00000 43 -14.1982 2.00000 44 -14.1895 2.00000 45 -13.6123 2.00000 46 -13.5146 2.00000 47 -13.3097 2.00000 48 -13.2452 2.00000 49 -13.0416 2.00000 50 -12.9913 2.00000 51 -12.8956 2.00000 52 -12.8021 2.00000 53 -12.4966 2.00000 54 -12.3970 2.00000 55 -11.7960 2.00000 56 -11.7805 2.00000 57 -11.4820 2.00000 58 -11.4478 2.00000 59 -11.3520 2.00000 60 -11.3375 2.00000 61 -11.1923 2.00000 62 -11.1787 2.00000 63 -11.0648 2.00000 64 -10.9874 2.00000 65 -10.8230 2.00000 66 -10.7202 2.00000 67 -10.7103 2.00000 68 -10.6247 2.00000 69 -10.5118 2.00000 70 -10.4510 2.00000 71 -10.1588 2.00000 72 -10.0633 2.00000 73 -9.9779 2.00000 74 -9.9705 2.00000 75 -9.9456 2.00000 76 -9.8902 2.00000 77 -9.8224 2.00000 78 -9.7955 2.00000 79 -9.6989 2.00000 80 -9.6391 2.00000 81 -9.5558 2.00000 82 -9.4697 2.00000 83 -9.4307 2.00000 84 -9.3581 2.00000 85 -9.0970 2.00000 86 -8.8200 2.00000 87 -8.6160 2.00000 88 -8.5027 2.00000 89 -8.4928 2.00000 90 -8.3965 2.00000 91 -8.3832 2.00000 92 -8.3413 2.00000 93 -8.2313 2.00000 94 -8.1902 2.00000 95 -8.0979 2.00000 96 -8.0867 2.00000 97 -8.0283 2.00000 98 -8.0002 2.00000 99 -7.9583 2.00000 100 -7.9399 2.00000 101 -7.8600 2.00000 102 -7.8575 2.00000 103 -7.7897 2.00000 104 -7.7577 2.00000 105 -7.7141 2.00000 106 -7.6295 2.00000 107 -7.5981 2.00000 108 -7.5637 2.00000 109 -7.5571 2.00000 110 -7.5070 2.00000 111 -7.4735 2.00000 112 -7.4664 2.00000 113 -7.4413 2.00000 114 -7.3492 2.00000 115 -7.0229 2.00000 116 -6.9821 2.00000 117 -6.8036 2.00000 118 -6.8017 2.00000 119 -6.7105 2.00000 120 -6.6873 2.00000 121 -6.6799 2.00000 122 -6.6519 2.00000 123 -6.3941 2.00000 124 -6.3890 2.00000 125 -6.2426 2.00000 126 -6.1659 2.00000 127 -6.1164 2.00000 128 -6.0590 2.00000 129 -5.9159 2.00000 130 -5.9108 2.00000 131 -5.8835 2.00000 132 -5.8829 2.00000 133 -5.5706 2.00000 134 -5.5277 2.00000 135 -5.2150 2.00000 136 -5.1951 2.00000 137 -4.9813 2.00000 138 -4.9558 2.00000 139 -4.8473 2.00000 140 -4.7817 2.00000 141 -4.5137 2.00000 142 -4.4618 2.00000 143 -4.3637 2.00000 144 -4.3176 2.00000 145 -4.2458 2.00000 146 -4.2424 2.00000 147 -3.9531 2.00000 148 -3.9464 2.00000 149 -3.8003 2.00000 150 -3.7960 2.00000 151 -3.7226 2.00000 152 -3.7177 2.00000 153 -3.4195 2.00000 154 -3.3852 2.00000 155 -2.4859 2.00000 156 -2.4419 2.00000 157 -2.1820 2.00000 158 -2.1449 2.00000 159 -1.9395 1.94724 160 -1.9242 1.86775 161 -1.5268 0.00000 162 -0.7593 0.00000 163 -0.1947 0.00000 164 0.2141 0.00000 165 0.4546 0.00000 166 0.6747 0.00000 167 1.1733 0.00000 168 1.3808 0.00000 169 1.5046 0.00000 170 1.9412 0.00000 171 2.0211 0.00000 172 2.2724 0.00000 173 2.3535 0.00000 174 2.5245 0.00000 175 2.6069 0.00000 176 2.6516 0.00000 177 2.7779 0.00000 178 2.8488 0.00000 179 3.0546 0.00000 180 3.0954 0.00000 181 3.1242 0.00000 182 3.2397 0.00000 183 3.2613 0.00000 184 3.2836 0.00000 185 3.3797 0.00000 186 3.4175 0.00000 187 3.4943 0.00000 188 3.6664 0.00000 189 3.7586 0.00000 190 3.7693 0.00000 191 3.8265 0.00000 192 3.8530 0.00000 193 4.0436 0.00000 194 4.0818 0.00000 195 4.1536 0.00000 196 4.3305 0.00000 197 4.4168 0.00000 198 4.4687 0.00000 199 4.4728 0.00000 200 4.5913 0.00000 201 4.6161 0.00000 202 4.6568 0.00000 203 4.7537 0.00000 204 4.7715 0.00000 205 4.7909 0.00000 206 4.9835 0.00000 207 5.0205 0.00000 208 5.1277 0.00000 209 5.1571 0.00000 210 5.2251 0.00000 211 5.3484 0.00000 212 5.4055 0.00000 213 5.4303 0.00000 214 5.4543 0.00000 215 5.4774 0.00000 216 5.5722 0.00000 217 5.6776 0.00000 218 5.6830 0.00000 219 5.7256 0.00000 220 5.7423 0.00000 221 5.8614 0.00000 222 5.8631 0.00000 223 5.9552 0.00000 224 6.0042 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2778 2.00000 2 -28.2778 2.00000 3 -26.3650 2.00000 4 -26.3650 2.00000 5 -25.6036 2.00000 6 -25.6036 2.00000 7 -25.4057 2.00000 8 -25.4057 2.00000 9 -25.1002 2.00000 10 -25.1002 2.00000 11 -24.9964 2.00000 12 -24.9964 2.00000 13 -24.4918 2.00000 14 -24.4917 2.00000 15 -24.4769 2.00000 16 -24.4766 2.00000 17 -24.1308 2.00000 18 -24.1308 2.00000 19 -24.1023 2.00000 20 -24.1023 2.00000 21 -23.9074 2.00000 22 -23.9074 2.00000 23 -23.4374 2.00000 24 -23.4374 2.00000 25 -23.1093 2.00000 26 -23.1093 2.00000 27 -22.1834 2.00000 28 -22.1833 2.00000 29 -21.8378 2.00000 30 -21.8377 2.00000 31 -21.5533 2.00000 32 -21.5532 2.00000 33 -21.1774 2.00000 34 -21.1774 2.00000 35 -20.3533 2.00000 36 -20.3530 2.00000 37 -20.3403 2.00000 38 -20.3401 2.00000 39 -20.0776 2.00000 40 -20.0774 2.00000 41 -14.4619 2.00000 42 -14.4619 2.00000 43 -14.1938 2.00000 44 -14.1938 2.00000 45 -13.4077 2.00000 46 -13.4077 2.00000 47 -13.3062 2.00000 48 -13.3062 2.00000 49 -13.0631 2.00000 50 -13.0631 2.00000 51 -12.7915 2.00000 52 -12.7915 2.00000 53 -12.5731 2.00000 54 -12.5731 2.00000 55 -11.6891 2.00000 56 -11.6891 2.00000 57 -11.5420 2.00000 58 -11.5420 2.00000 59 -11.4285 2.00000 60 -11.4285 2.00000 61 -11.2487 2.00000 62 -11.2487 2.00000 63 -11.0797 2.00000 64 -11.0797 2.00000 65 -10.7717 2.00000 66 -10.7716 2.00000 67 -10.6520 2.00000 68 -10.6520 2.00000 69 -10.5655 2.00000 70 -10.5655 2.00000 71 -10.1002 2.00000 72 -10.1002 2.00000 73 -10.0125 2.00000 74 -10.0124 2.00000 75 -9.9172 2.00000 76 -9.9172 2.00000 77 -9.6677 2.00000 78 -9.6677 2.00000 79 -9.6201 2.00000 80 -9.6201 2.00000 81 -9.5919 2.00000 82 -9.5919 2.00000 83 -9.4499 2.00000 84 -9.4498 2.00000 85 -8.9540 2.00000 86 -8.9539 2.00000 87 -8.5452 2.00000 88 -8.5452 2.00000 89 -8.4125 2.00000 90 -8.4125 2.00000 91 -8.3233 2.00000 92 -8.3232 2.00000 93 -8.2608 2.00000 94 -8.2607 2.00000 95 -8.1091 2.00000 96 -8.1091 2.00000 97 -8.0258 2.00000 98 -8.0258 2.00000 99 -7.8980 2.00000 100 -7.8980 2.00000 101 -7.8054 2.00000 102 -7.8054 2.00000 103 -7.6689 2.00000 104 -7.6689 2.00000 105 -7.6300 2.00000 106 -7.6300 2.00000 107 -7.5865 2.00000 108 -7.5864 2.00000 109 -7.5774 2.00000 110 -7.5774 2.00000 111 -7.5300 2.00000 112 -7.5300 2.00000 113 -7.3552 2.00000 114 -7.3552 2.00000 115 -7.0731 2.00000 116 -7.0730 2.00000 117 -6.8428 2.00000 118 -6.8428 2.00000 119 -6.7129 2.00000 120 -6.7129 2.00000 121 -6.6338 2.00000 122 -6.6338 2.00000 123 -6.4405 2.00000 124 -6.4405 2.00000 125 -6.1410 2.00000 126 -6.1410 2.00000 127 -6.0572 2.00000 128 -6.0572 2.00000 129 -5.9103 2.00000 130 -5.9103 2.00000 131 -5.8287 2.00000 132 -5.8287 2.00000 133 -5.5070 2.00000 134 -5.5070 2.00000 135 -5.2312 2.00000 136 -5.2312 2.00000 137 -4.9508 2.00000 138 -4.9507 2.00000 139 -4.7481 2.00000 140 -4.7480 2.00000 141 -4.4869 2.00000 142 -4.4869 2.00000 143 -4.3786 2.00000 144 -4.3785 2.00000 145 -4.2434 2.00000 146 -4.2434 2.00000 147 -3.9455 2.00000 148 -3.9453 2.00000 149 -3.7924 2.00000 150 -3.7921 2.00000 151 -3.7323 2.00000 152 -3.7321 2.00000 153 -3.4096 2.00000 154 -3.4096 2.00000 155 -2.4665 2.00000 156 -2.4664 2.00000 157 -2.1660 2.00000 158 -2.1658 2.00000 159 -1.9292 1.90045 160 -1.9289 1.89876 161 -1.4939 0.00000 162 -1.4939 0.00000 163 0.3175 0.00000 164 0.3175 0.00000 165 0.9170 0.00000 166 0.9170 0.00000 167 1.2152 0.00000 168 1.2152 0.00000 169 1.5250 0.00000 170 1.5250 0.00000 171 1.9040 0.00000 172 1.9040 0.00000 173 2.3907 0.00000 174 2.3907 0.00000 175 2.6825 0.00000 176 2.6825 0.00000 177 2.8109 0.00000 178 2.8109 0.00000 179 3.0421 0.00000 180 3.0421 0.00000 181 3.1356 0.00000 182 3.1356 0.00000 183 3.2109 0.00000 184 3.2109 0.00000 185 3.4344 0.00000 186 3.4344 0.00000 187 3.5765 0.00000 188 3.5765 0.00000 189 3.7476 0.00000 190 3.7477 0.00000 191 3.8867 0.00000 192 3.8868 0.00000 193 4.1915 0.00000 194 4.1915 0.00000 195 4.2951 0.00000 196 4.2951 0.00000 197 4.3324 0.00000 198 4.3324 0.00000 199 4.4514 0.00000 200 4.4514 0.00000 201 4.6629 0.00000 202 4.6630 0.00000 203 4.7968 0.00000 204 4.7968 0.00000 205 4.8780 0.00000 206 4.8780 0.00000 207 5.0105 0.00000 208 5.0105 0.00000 209 5.0787 0.00000 210 5.0787 0.00000 211 5.2615 0.00000 212 5.2615 0.00000 213 5.4276 0.00000 214 5.4277 0.00000 215 5.5559 0.00000 216 5.5559 0.00000 217 5.6267 0.00000 218 5.6268 0.00000 219 5.6993 0.00000 220 5.6993 0.00000 221 5.7789 0.00000 222 5.7789 0.00000 223 5.8948 0.00000 224 5.8949 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2763 2.00000 2 -28.2747 2.00000 3 -26.3655 2.00000 4 -26.3641 2.00000 5 -25.6132 2.00000 6 -25.5903 2.00000 7 -25.4104 2.00000 8 -25.4079 2.00000 9 -25.1020 2.00000 10 -25.0957 2.00000 11 -25.0225 2.00000 12 -24.9910 2.00000 13 -24.5501 2.00000 14 -24.5465 2.00000 15 -24.4763 2.00000 16 -24.4758 2.00000 17 -24.1618 2.00000 18 -24.1562 2.00000 19 -24.0393 2.00000 20 -23.9842 2.00000 21 -23.9281 2.00000 22 -23.8588 2.00000 23 -23.4420 2.00000 24 -23.4399 2.00000 25 -23.1142 2.00000 26 -23.0998 2.00000 27 -22.1821 2.00000 28 -22.1783 2.00000 29 -21.8722 2.00000 30 -21.8577 2.00000 31 -21.5455 2.00000 32 -21.5097 2.00000 33 -21.2058 2.00000 34 -21.1419 2.00000 35 -20.3796 2.00000 36 -20.3741 2.00000 37 -20.3335 2.00000 38 -20.3218 2.00000 39 -20.0856 2.00000 40 -20.0585 2.00000 41 -14.5531 2.00000 42 -14.5183 2.00000 43 -14.1990 2.00000 44 -14.1901 2.00000 45 -13.5410 2.00000 46 -13.3945 2.00000 47 -13.3170 2.00000 48 -13.3160 2.00000 49 -13.1033 2.00000 50 -13.0513 2.00000 51 -12.8561 2.00000 52 -12.8293 2.00000 53 -12.5285 2.00000 54 -12.4179 2.00000 55 -11.7167 2.00000 56 -11.6243 2.00000 57 -11.5438 2.00000 58 -11.4968 2.00000 59 -11.4391 2.00000 60 -11.2894 2.00000 61 -11.2110 2.00000 62 -11.1780 2.00000 63 -11.0147 2.00000 64 -10.9979 2.00000 65 -10.8217 2.00000 66 -10.7334 2.00000 67 -10.7210 2.00000 68 -10.6148 2.00000 69 -10.5642 2.00000 70 -10.4736 2.00000 71 -10.0770 2.00000 72 -10.0654 2.00000 73 -9.9985 2.00000 74 -9.9705 2.00000 75 -9.9072 2.00000 76 -9.8999 2.00000 77 -9.8459 2.00000 78 -9.7460 2.00000 79 -9.6957 2.00000 80 -9.5962 2.00000 81 -9.5669 2.00000 82 -9.5278 2.00000 83 -9.4282 2.00000 84 -9.3553 2.00000 85 -9.0292 2.00000 86 -9.0170 2.00000 87 -8.6017 2.00000 88 -8.5313 2.00000 89 -8.4323 2.00000 90 -8.4246 2.00000 91 -8.4145 2.00000 92 -8.3558 2.00000 93 -8.2201 2.00000 94 -8.1701 2.00000 95 -8.1377 2.00000 96 -8.0736 2.00000 97 -8.0214 2.00000 98 -8.0072 2.00000 99 -7.9634 2.00000 100 -7.9021 2.00000 101 -7.8225 2.00000 102 -7.7829 2.00000 103 -7.7225 2.00000 104 -7.7136 2.00000 105 -7.6511 2.00000 106 -7.6501 2.00000 107 -7.5912 2.00000 108 -7.5884 2.00000 109 -7.5563 2.00000 110 -7.5437 2.00000 111 -7.4776 2.00000 112 -7.4700 2.00000 113 -7.3965 2.00000 114 -7.3844 2.00000 115 -7.1222 2.00000 116 -7.0496 2.00000 117 -6.8889 2.00000 118 -6.7907 2.00000 119 -6.7152 2.00000 120 -6.6927 2.00000 121 -6.6636 2.00000 122 -6.5561 2.00000 123 -6.4554 2.00000 124 -6.2880 2.00000 125 -6.2148 2.00000 126 -6.1782 2.00000 127 -6.1494 2.00000 128 -6.1045 2.00000 129 -5.9221 2.00000 130 -5.9085 2.00000 131 -5.8820 2.00000 132 -5.8776 2.00000 133 -5.5998 2.00000 134 -5.4813 2.00000 135 -5.2095 2.00000 136 -5.1887 2.00000 137 -4.9756 2.00000 138 -4.9577 2.00000 139 -4.8205 2.00000 140 -4.8038 2.00000 141 -4.5010 2.00000 142 -4.4711 2.00000 143 -4.3855 2.00000 144 -4.3292 2.00000 145 -4.2396 2.00000 146 -4.2262 2.00000 147 -3.9564 2.00000 148 -3.9377 2.00000 149 -3.8217 2.00000 150 -3.7828 2.00000 151 -3.7435 2.00000 152 -3.7111 2.00000 153 -3.4023 2.00000 154 -3.3941 2.00000 155 -2.4970 2.00000 156 -2.4398 2.00000 157 -2.1811 2.00000 158 -2.1382 2.00000 159 -1.9344 1.92714 160 -1.9268 1.88569 161 -1.1930 0.00000 162 -1.1898 0.00000 163 -0.2254 0.00000 164 -0.0224 0.00000 165 0.7322 0.00000 166 0.8776 0.00000 167 1.2153 0.00000 168 1.6294 0.00000 169 1.7080 0.00000 170 1.7411 0.00000 171 1.9263 0.00000 172 1.9684 0.00000 173 2.4570 0.00000 174 2.5299 0.00000 175 2.5743 0.00000 176 2.7266 0.00000 177 2.7736 0.00000 178 2.8294 0.00000 179 2.9528 0.00000 180 2.9685 0.00000 181 3.2051 0.00000 182 3.2262 0.00000 183 3.2266 0.00000 184 3.2870 0.00000 185 3.3628 0.00000 186 3.3829 0.00000 187 3.5449 0.00000 188 3.5515 0.00000 189 3.6539 0.00000 190 3.7385 0.00000 191 3.8568 0.00000 192 3.8750 0.00000 193 3.9888 0.00000 194 4.0924 0.00000 195 4.2416 0.00000 196 4.2863 0.00000 197 4.3609 0.00000 198 4.4058 0.00000 199 4.4705 0.00000 200 4.5157 0.00000 201 4.6925 0.00000 202 4.7415 0.00000 203 4.8544 0.00000 204 4.8559 0.00000 205 4.9285 0.00000 206 4.9760 0.00000 207 5.0634 0.00000 208 5.1036 0.00000 209 5.2004 0.00000 210 5.2186 0.00000 211 5.3041 0.00000 212 5.3726 0.00000 213 5.4506 0.00000 214 5.4914 0.00000 215 5.5288 0.00000 216 5.5805 0.00000 217 5.6153 0.00000 218 5.6408 0.00000 219 5.6768 0.00000 220 5.7473 0.00000 221 5.7620 0.00000 222 5.8512 0.00000 223 5.8637 0.00000 224 5.9705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.681 30.952 0.000 0.011 -0.008 0.000 0.024 -0.016 -0.000 0.000 6.920 0.001 -0.000 10.353 0.001 -0.000 0.002 0.011 0.001 6.921 0.001 0.001 10.354 0.001 -0.002 -0.008 -0.000 0.001 6.920 -0.000 0.001 10.352 0.000 0.000 10.353 0.001 -0.000 14.570 0.001 -0.001 0.006 0.024 0.001 10.354 0.001 0.001 14.571 0.002 -0.004 -0.016 -0.000 0.001 10.352 -0.001 0.002 14.568 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.903 -0.042 -0.002 -0.039 0.026 -0.000 0.005 -0.004 0.007 0.006 -0.008 -0.015 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.002 0.003 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.039 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.003 -0.008 0.114 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.015 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289444 Edisp (eV): -5.16412 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78350.08150 78277.63667-84914.20035 -205.49471 624.81730 94.68295 Hartree 83089.43024 83255.63632-77354.72161 -72.63961 294.48773 76.81159 E(xc) -1469.14274 -1470.57862 -1472.26794 -0.72099 1.71792 0.12267 Local ************************157937.48594 243.64311 -837.41642 -173.18882 n-local -843.65951 -838.54851 -852.95133 -1.77320 2.73353 0.84013 augment 205.08665 212.88049 217.82485 2.21927 -5.37434 0.24550 Kinetic 6037.91850 6137.94212 6227.48448 33.95771 -79.88321 1.91174 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70160 -6.86581 -5.86463 0.03210 0.14683 -0.02860 ------------------------------------------------------------------------------------- Total 2.45641 -4.31112 -4.47195 -0.77632 1.22933 1.39714 in kB 2.12038 -3.72137 -3.86020 -0.67012 1.06116 1.20602 external pressure = -1.82 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.465E+01 -.312E+01 0.148E+03 -.374E+01 0.308E+01 -.149E+03 -.943E+00 0.529E-01 0.132E+01 -.851E-04 -.629E-03 0.911E-02 0.465E+01 -.312E+01 0.148E+03 -.374E+01 0.308E+01 -.149E+03 -.943E+00 0.529E-01 0.132E+01 -.382E-03 0.125E-02 0.927E-02 0.305E+01 -.473E+01 -.277E+03 -.317E+01 0.404E+01 0.276E+03 0.156E+00 0.756E+00 0.120E+01 0.310E-03 -.277E-04 0.806E-02 0.305E+01 -.473E+01 -.277E+03 -.317E+01 0.404E+01 0.276E+03 0.156E+00 0.756E+00 0.120E+01 0.307E-03 0.124E-04 0.807E-02 0.884E+00 -.106E+02 -.280E+03 -.128E+01 0.126E+02 0.275E+03 0.345E+00 -.186E+01 0.468E+01 0.393E-03 -.227E-02 0.342E-01 0.282E+01 0.711E+01 0.989E+03 -.433E+01 -.934E+01 -.995E+03 0.132E+01 0.196E+01 0.612E+01 0.264E-03 0.296E-02 0.244E-01 0.884E+00 -.106E+02 -.280E+03 -.128E+01 0.126E+02 0.275E+03 0.345E+00 -.186E+01 0.468E+01 0.456E-03 -.193E-02 0.346E-01 0.282E+01 0.711E+01 0.989E+03 -.433E+01 -.934E+01 -.995E+03 0.132E+01 0.196E+01 0.612E+01 0.397E-03 0.217E-02 0.150E-01 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.943E+01 -.100E-02 0.285E-02 0.346E-01 0.207E+03 -.169E+03 0.109E+04 -.238E+03 0.200E+03 -.111E+04 0.314E+02 -.302E+02 0.140E+02 0.179E-02 -.519E-02 0.599E-02 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.943E+01 -.983E-03 0.277E-02 0.340E-01 0.207E+03 -.169E+03 0.109E+04 -.238E+03 0.200E+03 -.111E+04 0.314E+02 -.302E+02 0.140E+02 -.590E-02 0.857E-02 0.490E-02 -.228E+02 -.853E+02 -.837E+03 0.253E+02 0.962E+02 0.871E+03 -.257E+01 -.108E+02 -.334E+02 0.276E-02 0.325E-02 0.280E-01 0.645E+00 0.217E+03 0.127E+04 -.117E+01 -.255E+03 -.131E+04 0.551E+00 0.382E+02 0.375E+02 0.136E-02 -.869E-02 -.936E-02 -.228E+02 -.853E+02 -.837E+03 0.253E+02 0.962E+02 0.871E+03 -.257E+01 -.108E+02 -.334E+02 0.278E-02 0.343E-02 0.281E-01 0.645E+00 0.217E+03 0.127E+04 -.117E+01 -.255E+03 -.131E+04 0.551E+00 0.382E+02 0.375E+02 0.236E-02 0.325E-02 -.842E-06 -.262E+01 -.195E+03 0.639E+02 0.292E+01 0.233E+03 -.956E+02 -.319E+00 -.384E+02 0.318E+02 -.320E-02 -.158E-02 0.304E-01 0.540E+02 0.114E+03 0.501E+03 -.599E+02 -.128E+03 -.471E+03 0.602E+01 0.140E+02 -.299E+02 -.247E-02 -.599E-02 0.344E-01 -.263E+01 -.195E+03 0.639E+02 0.292E+01 0.233E+03 -.956E+02 -.319E+00 -.384E+02 0.318E+02 -.307E-02 -.598E-03 0.304E-01 0.540E+02 0.114E+03 0.501E+03 -.599E+02 -.128E+03 -.471E+03 0.602E+01 0.140E+02 -.299E+02 -.623E-03 0.582E-03 0.224E-01 0.176E+03 0.137E+03 -.233E+03 -.208E+03 -.164E+03 0.227E+03 0.326E+02 0.265E+02 0.611E+01 -.697E-03 0.833E-04 0.385E-01 -.250E+03 -.918E+02 0.102E+04 0.287E+03 0.110E+03 -.103E+04 -.363E+02 -.182E+02 0.585E+01 0.781E-02 0.558E-02 0.958E-02 0.176E+03 0.137E+03 -.233E+03 -.208E+03 -.164E+03 0.227E+03 0.326E+02 0.265E+02 0.611E+01 -.610E-03 0.141E-03 0.391E-01 -.250E+03 -.917E+02 0.102E+04 0.287E+03 0.110E+03 -.103E+04 -.363E+02 -.182E+02 0.585E+01 -.237E-02 -.228E-02 0.836E-02 -.240E+02 -.232E+02 0.237E+03 0.165E+02 0.243E+02 -.276E+03 0.748E+01 -.104E+01 0.391E+02 -.151E-02 -.368E-02 0.315E-01 0.279E+02 0.351E+02 0.571E+03 -.210E+02 -.445E+02 -.544E+03 -.698E+01 0.942E+01 -.271E+02 0.296E-02 -.472E-02 0.252E-01 -.240E+02 -.232E+02 0.237E+03 0.165E+02 0.243E+02 -.276E+03 0.748E+01 -.104E+01 0.391E+02 -.950E-03 -.169E-02 0.303E-01 0.279E+02 0.351E+02 0.571E+03 -.210E+02 -.445E+02 -.544E+03 -.698E+01 0.942E+01 -.271E+02 -.144E-02 0.439E-02 0.266E-01 -.272E+02 0.362E+02 0.654E+02 0.650E+02 -.544E+02 -.568E+02 -.378E+02 0.183E+02 -.861E+01 -.280E-02 -.260E-02 0.283E-01 0.547E+02 -.554E+02 0.791E+03 -.807E+02 0.688E+02 -.784E+03 0.262E+02 -.133E+02 -.718E+01 -.126E-02 0.378E-02 0.168E-01 -.272E+02 0.362E+02 0.654E+02 0.650E+02 -.544E+02 -.568E+02 -.378E+02 0.183E+02 -.861E+01 -.239E-02 -.452E-02 0.287E-01 0.547E+02 -.554E+02 0.791E+03 -.807E+02 0.688E+02 -.784E+03 0.262E+02 -.133E+02 -.718E+01 -.534E-02 -.841E-02 0.178E-01 0.384E+02 -.200E+02 0.201E+03 -.575E+02 0.382E+02 -.173E+03 0.190E+02 -.182E+02 -.274E+02 -.307E-02 -.530E-03 0.291E-01 -.485E+02 -.931E+01 0.494E+03 0.337E+02 -.644E+01 -.469E+03 0.148E+02 0.158E+02 -.246E+02 0.118E-02 -.544E-02 0.303E-01 0.384E+02 -.200E+02 0.201E+03 -.575E+02 0.382E+02 -.173E+03 0.190E+02 -.182E+02 -.274E+02 -.292E-02 0.146E-02 0.341E-01 -.485E+02 -.931E+01 0.494E+03 0.337E+02 -.644E+01 -.469E+03 0.148E+02 0.158E+02 -.246E+02 -.201E-02 -.521E-02 0.254E-01 0.899E+01 0.292E+01 -.745E+03 -.268E+02 -.126E+01 0.772E+03 0.178E+02 -.165E+01 -.271E+02 0.567E-03 0.283E-02 0.260E-01 0.552E+01 -.440E+00 -.107E+04 -.213E+02 0.237E+02 0.109E+04 0.158E+02 -.233E+02 -.251E+02 0.271E-02 -.674E-02 0.190E-01 0.899E+01 0.292E+01 -.745E+03 -.268E+02 -.126E+01 0.772E+03 0.178E+02 -.165E+01 -.271E+02 0.569E-03 0.296E-02 0.259E-01 0.552E+01 -.440E+00 -.107E+04 -.213E+02 0.237E+02 0.109E+04 0.158E+02 -.233E+02 -.251E+02 0.271E-02 -.669E-02 0.190E-01 0.509E+00 -.709E+01 -.799E+03 0.139E+02 0.942E+01 0.827E+03 -.144E+02 -.227E+01 -.284E+02 -.278E-02 0.684E-03 0.324E-01 -.291E+02 0.125E+02 -.105E+04 0.656E+02 -.233E+01 0.106E+04 -.365E+02 -.102E+02 -.527E+01 -.130E-02 0.222E-02 0.164E-01 0.509E+00 -.709E+01 -.799E+03 0.139E+02 0.942E+01 0.827E+03 -.144E+02 -.227E+01 -.284E+02 -.278E-02 0.552E-03 0.325E-01 -.291E+02 0.125E+02 -.105E+04 0.656E+02 -.233E+01 0.106E+04 -.365E+02 -.102E+02 -.527E+01 -.130E-02 0.219E-02 0.163E-01 -.335E+01 -.447E+02 -.108E+04 0.999E+01 0.576E+02 0.104E+04 -.661E+01 -.128E+02 0.391E+02 0.730E-02 -.553E-02 0.138E-01 0.906E+01 -.366E+00 -.446E+03 -.102E+02 0.530E+01 0.475E+03 0.118E+01 -.490E+01 -.286E+02 -.217E-02 0.464E-02 0.320E-01 -.335E+01 -.447E+02 -.108E+04 0.999E+01 0.576E+02 0.104E+04 -.661E+01 -.128E+02 0.391E+02 0.730E-02 -.556E-02 0.138E-01 0.906E+01 -.365E+00 -.446E+03 -.102E+02 0.530E+01 0.475E+03 0.118E+01 -.490E+01 -.286E+02 -.213E-02 0.442E-02 0.317E-01 0.131E+02 -.463E+02 -.270E+02 -.155E+02 0.519E+02 0.327E+02 0.246E+01 -.558E+01 -.565E+01 -.125E-03 0.160E-03 0.566E-02 0.310E+01 0.187E+02 0.172E+03 -.120E+01 -.219E+02 -.178E+03 -.188E+01 0.320E+01 0.504E+01 -.530E-04 -.295E-03 0.349E-02 0.131E+02 -.463E+02 -.270E+02 -.155E+02 0.519E+02 0.327E+02 0.246E+01 -.558E+01 -.565E+01 -.893E-04 0.286E-03 0.546E-02 0.310E+01 0.187E+02 0.172E+03 -.120E+01 -.219E+02 -.178E+03 -.188E+01 0.320E+01 0.504E+01 -.163E-02 0.186E-02 0.440E-02 -.455E+02 0.349E+02 -.224E+01 0.510E+02 -.399E+02 0.581E+01 -.547E+01 0.506E+01 -.351E+01 -.149E-03 -.169E-03 0.528E-02 0.374E+02 -.203E+02 0.125E+03 -.422E+02 0.250E+02 -.127E+03 0.486E+01 -.476E+01 0.184E+01 0.282E-03 -.781E-03 0.455E-02 -.455E+02 0.349E+02 -.224E+01 0.510E+02 -.399E+02 0.581E+01 -.547E+01 0.506E+01 -.351E+01 -.638E-04 0.152E-03 0.518E-02 0.374E+02 -.203E+02 0.125E+03 -.422E+02 0.250E+02 -.127E+03 0.486E+01 -.476E+01 0.184E+01 -.280E-03 0.107E-02 0.361E-02 0.612E+02 0.339E+02 0.584E+02 -.677E+02 -.375E+02 -.619E+02 0.651E+01 0.368E+01 0.360E+01 0.688E-03 0.398E-03 0.545E-02 -.364E+02 -.181E+02 0.115E+03 0.427E+02 0.213E+02 -.114E+03 -.626E+01 -.322E+01 -.849E+00 0.528E-03 0.925E-03 0.305E-02 0.612E+02 0.339E+02 0.584E+02 -.677E+02 -.375E+02 -.619E+02 0.651E+01 0.368E+01 0.360E+01 0.776E-03 -.286E-04 0.549E-02 -.364E+02 -.181E+02 0.115E+03 0.427E+02 0.213E+02 -.114E+03 -.626E+01 -.322E+01 -.849E+00 -.634E-03 -.844E-03 0.401E-02 0.265E+02 -.602E+02 -.107E+02 -.289E+02 0.676E+02 0.130E+02 0.235E+01 -.748E+01 -.243E+01 0.656E-04 -.226E-03 0.504E-02 -.121E+02 0.303E+02 0.196E+03 0.130E+02 -.365E+02 -.201E+03 -.923E+00 0.615E+01 0.473E+01 0.304E-03 0.289E-02 0.189E-02 0.265E+02 -.602E+02 -.107E+02 -.289E+02 0.676E+02 0.130E+02 0.235E+01 -.748E+01 -.243E+01 0.121E-03 -.416E-03 0.525E-02 -.121E+02 0.303E+02 0.196E+03 0.130E+02 -.365E+02 -.201E+03 -.923E+00 0.615E+01 0.473E+01 -.732E-03 -.114E-03 0.195E-02 -.672E+02 -.437E+00 0.619E+02 0.749E+02 -.378E+00 -.637E+02 -.764E+01 0.809E+00 0.187E+01 0.333E-03 -.379E-03 0.455E-02 -.185E+01 -.264E+01 0.156E+03 -.994E+00 0.310E+01 -.161E+03 0.288E+01 -.445E+00 0.455E+01 0.182E-02 -.597E-03 0.528E-02 -.672E+02 -.437E+00 0.619E+02 0.749E+02 -.378E+00 -.637E+02 -.764E+01 0.809E+00 0.187E+01 0.541E-03 -.283E-04 0.546E-02 -.184E+01 -.264E+01 0.156E+03 -.994E+00 0.310E+01 -.161E+03 0.288E+01 -.445E+00 0.455E+01 0.366E-03 -.558E-03 0.370E-02 0.328E+02 0.377E+02 0.822E+02 -.356E+02 -.426E+02 -.863E+02 0.281E+01 0.479E+01 0.401E+01 -.248E-03 -.502E-03 0.396E-02 -.601E+02 -.408E+02 0.106E+03 0.668E+02 0.452E+02 -.108E+03 -.669E+01 -.435E+01 0.124E+01 0.637E-04 -.186E-03 0.452E-02 0.328E+02 0.377E+02 0.822E+02 -.356E+02 -.426E+02 -.863E+02 0.281E+01 0.479E+01 0.401E+01 -.356E-03 -.451E-03 0.530E-02 -.601E+02 -.408E+02 0.106E+03 0.668E+02 0.452E+02 -.108E+03 -.669E+01 -.435E+01 0.124E+01 -.275E-04 -.506E-03 0.397E-02 0.416E+01 -.163E+02 -.482E+02 -.533E+01 0.202E+02 0.432E+02 0.117E+01 -.391E+01 0.505E+01 0.809E-05 -.558E-05 0.533E-02 0.166E+02 0.719E+02 -.162E+03 -.177E+02 -.797E+02 0.161E+03 0.114E+01 0.784E+01 0.112E+01 0.381E-03 0.925E-03 0.344E-02 0.416E+01 -.163E+02 -.482E+02 -.533E+01 0.202E+02 0.432E+02 0.117E+01 -.391E+01 0.505E+01 0.101E-04 0.199E-04 0.529E-02 0.166E+02 0.719E+02 -.162E+03 -.177E+02 -.797E+02 0.161E+03 0.114E+01 0.784E+01 0.112E+01 0.382E-03 0.923E-03 0.346E-02 -.509E+02 0.174E+02 -.951E+02 0.571E+02 -.214E+02 0.934E+02 -.619E+01 0.397E+01 0.180E+01 -.135E-03 0.172E-04 0.475E-02 -.499E+02 -.104E+02 -.137E+03 0.559E+02 0.119E+02 0.133E+03 -.600E+01 -.157E+01 0.387E+01 -.110E-03 -.500E-03 0.400E-02 -.509E+02 0.174E+02 -.951E+02 0.571E+02 -.214E+02 0.934E+02 -.619E+01 0.397E+01 0.180E+01 -.131E-03 0.497E-04 0.474E-02 -.499E+02 -.104E+02 -.137E+03 0.559E+02 0.119E+02 0.133E+03 -.600E+01 -.157E+01 0.387E+01 -.108E-03 -.489E-03 0.402E-02 0.394E+02 0.189E+02 -.115E+03 -.447E+02 -.230E+02 0.114E+03 0.533E+01 0.408E+01 0.126E+01 -.977E-03 -.867E-03 0.460E-02 0.702E+02 -.235E+02 -.218E+03 -.772E+02 0.258E+02 0.222E+03 0.707E+01 -.234E+01 -.364E+01 -.240E-03 -.246E-04 0.198E-02 0.394E+02 0.189E+02 -.115E+03 -.447E+02 -.230E+02 0.114E+03 0.533E+01 0.408E+01 0.126E+01 -.976E-03 -.895E-03 0.460E-02 0.702E+02 -.235E+02 -.218E+03 -.772E+02 0.258E+02 0.222E+03 0.707E+01 -.234E+01 -.364E+01 -.240E-03 -.286E-04 0.198E-02 -.804E+00 -.239E+02 -.482E+02 0.174E+01 0.283E+02 0.424E+02 -.861E+00 -.442E+01 0.576E+01 0.142E-03 0.106E-02 0.414E-02 0.706E+01 0.495E+02 -.130E+03 -.880E+01 -.554E+02 0.126E+03 0.172E+01 0.589E+01 0.401E+01 -.313E-03 0.746E-05 0.328E-02 -.804E+00 -.239E+02 -.482E+02 0.174E+01 0.283E+02 0.424E+02 -.861E+00 -.442E+01 0.576E+01 0.145E-03 0.104E-02 0.418E-02 0.706E+01 0.495E+02 -.130E+03 -.880E+01 -.554E+02 0.126E+03 0.172E+01 0.589E+01 0.401E+01 -.311E-03 0.913E-05 0.326E-02 0.705E+02 -.182E+02 -.228E+03 -.773E+02 0.198E+02 0.232E+03 0.687E+01 -.154E+01 -.445E+01 0.109E-02 -.490E-03 0.269E-03 0.367E+02 0.162E+01 0.306E+00 -.430E+02 -.206E+01 -.536E+01 0.624E+01 0.472E+00 0.506E+01 -.364E-03 0.118E-03 0.513E-02 0.705E+02 -.182E+02 -.228E+03 -.773E+02 0.198E+02 0.232E+03 0.687E+01 -.154E+01 -.445E+01 0.109E-02 -.493E-03 0.271E-03 0.367E+02 0.162E+01 0.306E+00 -.430E+02 -.206E+01 -.536E+01 0.624E+01 0.472E+00 0.506E+01 -.350E-03 0.671E-04 0.505E-02 -.585E+02 0.299E+02 -.234E+03 0.643E+02 -.334E+02 0.239E+03 -.577E+01 0.347E+01 -.492E+01 -.103E-02 0.670E-03 -.670E-03 -.324E+02 0.140E+02 -.169E+02 0.387E+02 -.159E+02 0.133E+02 -.632E+01 0.190E+01 0.358E+01 0.500E-03 -.113E-04 0.501E-02 -.585E+02 0.299E+02 -.234E+03 0.643E+02 -.334E+02 0.239E+03 -.577E+01 0.347E+01 -.492E+01 -.103E-02 0.674E-03 -.671E-03 -.324E+02 0.140E+02 -.169E+02 0.387E+02 -.159E+02 0.133E+02 -.632E+01 0.190E+01 0.358E+01 0.500E-03 0.270E-04 0.509E-02 ----------------------------------------------------------------------------------------------- 0.115E+02 0.582E+02 0.855E+02 0.163E-12 -.364E-12 0.225E-11 -.115E+02 -.582E+02 -.868E+02 -.118E-01 -.200E-01 0.127E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07924 -0.09760 15.10544 -0.012107 0.011898 -0.041347 3.52600 4.85270 15.10544 -0.012107 0.011898 -0.041347 6.83009 9.10211 21.18892 0.044815 0.050576 0.011630 3.22486 4.15181 21.18892 0.044815 0.050576 0.011630 3.15382 8.11233 18.85173 -0.045277 0.126212 -0.120730 3.86628 1.66955 12.56907 -0.190688 -0.254315 0.033556 6.75906 3.16203 18.85173 -0.045277 0.126212 -0.120730 0.26105 6.61984 12.56907 -0.190688 -0.254315 0.033556 0.78180 2.33914 18.66588 -0.032885 -0.039279 0.026056 6.43432 7.65423 12.37881 -0.024257 0.088478 -0.012965 4.38704 7.28944 18.66588 -0.032885 -0.039279 0.026056 2.82908 2.70394 12.37881 -0.024257 0.088478 -0.012965 3.19824 8.67967 20.28924 -0.079707 0.073008 0.091844 3.85027 0.62230 11.57563 0.023800 0.014127 -0.024149 6.80348 3.72938 20.28924 -0.079707 0.073008 0.091844 0.24503 5.57259 11.57563 0.023800 0.014127 -0.024149 3.10208 9.22463 17.92019 -0.021659 -0.214837 0.145744 3.60932 1.02092 13.97839 0.085471 0.043120 0.015306 6.70731 4.27434 17.92019 -0.021659 -0.214837 0.145744 0.00408 5.97122 13.97839 0.085471 0.043120 0.015306 1.96960 7.20374 18.79377 0.077323 -0.003249 -0.007449 5.21457 2.33240 12.68773 0.116217 0.103833 -0.023082 5.57483 2.25344 18.79377 0.077323 -0.003249 -0.007449 1.60933 7.28270 12.68773 0.116217 0.103833 -0.023082 1.37425 0.75791 16.35626 -0.050375 0.049916 -0.115424 5.39863 8.95308 14.32539 -0.055445 0.012865 0.014921 4.97949 5.70820 16.35626 -0.050375 0.049916 -0.115424 1.79339 4.00278 14.32539 -0.055445 0.012865 0.014921 2.23195 4.92564 16.90239 -0.103233 0.076161 0.041429 4.85119 4.82505 13.63937 0.050065 0.073491 0.064226 5.83719 -0.02465 16.90239 -0.103233 0.076161 0.041429 1.24595 9.77535 13.63937 0.050065 0.073491 0.064226 0.55020 7.85434 15.77298 -0.081301 -0.017161 0.032077 6.63701 1.93838 14.72868 0.006489 0.004576 0.036598 4.15544 2.90404 15.77298 -0.081301 -0.017161 0.032077 3.03177 6.88868 14.72868 0.006489 0.004576 0.036598 1.13877 0.60475 20.56791 0.003450 0.002333 -0.046580 1.22610 7.95979 21.93436 -0.023594 -0.018975 0.084757 4.74400 5.55505 20.56791 0.003450 0.002333 -0.046580 4.83133 3.00949 21.93436 -0.023594 -0.018975 0.084757 1.59307 5.35892 20.74689 0.031083 0.054883 0.011284 1.96361 2.70887 22.13648 -0.073237 -0.041322 -0.039761 5.19831 0.40863 20.74689 0.031083 0.054883 0.011284 5.56884 7.65917 22.13648 -0.073237 -0.041322 -0.039761 3.29763 5.16493 23.11497 0.039477 0.022912 -0.006272 3.21394 3.12229 19.47244 -0.002914 0.041254 0.031016 6.90286 0.21463 23.11497 0.039477 0.022912 -0.006272 6.81917 8.07259 19.47244 -0.002914 0.041254 0.031016 1.09475 1.39762 17.03556 -0.002699 0.033921 0.064876 5.71294 8.43362 13.49371 0.020844 0.007225 -0.006156 4.69998 6.34792 17.03556 -0.002699 0.033921 0.064876 2.10771 3.48333 13.49371 0.020844 0.007225 -0.006156 2.01648 0.16692 16.79578 0.038067 -0.039883 0.041199 4.71016 9.63770 14.04927 0.037776 -0.003136 0.022158 5.62172 5.11721 16.79578 0.038067 -0.039883 0.041199 1.10493 4.68741 14.04927 0.037776 -0.003136 0.022158 1.44971 4.51370 16.48353 -0.021421 0.011496 0.027036 5.74652 5.26710 13.75552 -0.074363 -0.012011 -0.019422 5.05495 9.46399 16.48353 -0.021421 0.011496 0.027036 2.14128 0.31681 13.75552 -0.074363 -0.012011 -0.019422 1.93132 5.81544 17.18274 0.015787 -0.106425 -0.089794 4.98274 4.04180 13.04995 0.001523 -0.103286 -0.043550 5.53656 0.86515 17.18274 0.015787 -0.106425 -0.089794 1.37750 8.99209 13.04995 0.001523 -0.103286 -0.043550 1.50240 7.75070 15.53339 0.088879 0.017456 -0.006715 6.07659 2.04138 13.84449 0.031579 0.001096 0.020094 5.10764 2.80041 15.53339 0.088879 0.017456 -0.006715 2.47135 6.99167 13.84449 0.031579 0.001096 0.020094 0.15222 7.14394 15.16346 0.016932 -0.033869 -0.032539 0.23829 2.46959 14.56862 -0.016969 -0.014997 0.005679 3.75746 2.19364 15.16346 0.016932 -0.033869 -0.032539 3.84353 7.41989 14.56862 -0.016969 -0.014997 0.005679 0.96107 1.21984 19.76855 0.004256 -0.076483 0.069239 1.09286 6.99483 21.78613 0.050299 0.021247 -0.064789 4.56630 6.17013 19.76855 0.004256 -0.076483 0.069239 4.69809 2.04454 21.78613 0.050299 0.021247 -0.064789 1.95104 0.08353 20.32064 -0.048099 -0.034465 0.047194 2.04415 8.16143 21.39162 0.039859 -0.006040 -0.099385 5.55628 5.03382 20.32064 -0.048099 -0.034465 0.047194 5.64939 3.21113 21.39162 0.039859 -0.006040 -0.099385 0.80370 4.75705 20.54281 0.018444 0.024799 -0.050257 1.12638 2.97879 22.55547 0.073976 -0.009303 -0.043630 4.40893 -0.19325 20.54281 0.018444 0.024799 -0.050257 4.73161 7.92909 22.55547 0.073976 -0.009303 -0.043630 1.70379 5.96063 19.95056 0.094564 -0.004422 0.031420 1.70850 1.90782 21.58851 -0.014639 0.042405 -0.049145 5.30903 1.01034 19.95056 0.094564 -0.004422 0.031420 5.31373 6.85812 21.58851 -0.014639 0.042405 -0.049145 2.50240 5.33000 23.65366 0.011142 0.026535 -0.028575 2.45613 3.06235 18.84658 -0.003469 0.041560 0.037487 6.10764 0.37970 23.65366 0.011142 0.026535 -0.028575 6.06136 8.01265 18.84658 -0.003469 0.041560 0.037487 0.34822 -0.19156 23.71261 -0.011071 -0.059976 -0.033352 0.44568 7.82143 18.99441 -0.032706 0.016051 -0.001758 3.95346 4.75874 23.71261 -0.011071 -0.059976 -0.033352 4.05092 2.87113 18.99441 -0.032706 0.016051 -0.001758 ----------------------------------------------------------------------------------- total drift: -0.004000 -0.000572 -0.003696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4261139534 eV energy without entropy= -504.4069887509 energy(sigma->0) = -504.41655135 d Force = 0.6605315E-02[-0.911E-04, 0.133E-01] d Energy = 0.6556143E-02 0.492E-04 d Force =-0.2978253E+02[-0.296E+02,-0.299E+02] d Ewald =-0.2978245E+02-0.823E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1679823E-02 (-0.3687213E+00) number of electron 319.9999994 magnetization augmentation part 24.2793248 magnetization free energy = -0.499263672616E+03 energy without entropy= -0.499245287011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7459979E-02 (-0.7478072E-02) number of electron 319.9999994 magnetization augmentation part 24.2599296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 0.8540 free energy = -0.499271132595E+03 energy without entropy= -0.499249989176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5060407E-02 (-0.5160243E-03) number of electron 319.9999994 magnetization augmentation part 24.3137024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6883 1.1430 0.2336 free energy = -0.499276193001E+03 energy without entropy= -0.499268757409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6462832E-02 (-0.2526274E-03) number of electron 319.9999994 magnetization augmentation part 24.2726530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 2.0386 0.9887 0.2169 free energy = -0.499269730170E+03 energy without entropy= -0.499250213344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4707326E-04 (-0.1400263E-03) number of electron 319.9999994 magnetization augmentation part 24.2763074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 2.0917 0.2160 0.9727 0.5815 free energy = -0.499269777243E+03 energy without entropy= -0.499250897113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1158156E-03 (-0.2710843E-03) number of electron 319.9999994 magnetization augmentation part 24.2752453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 2.1695 1.0523 1.0523 0.2167 0.1657 free energy = -0.499269893059E+03 energy without entropy= -0.499250943890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1409337E-03 (-0.1214692E-03) number of electron 319.9999994 magnetization augmentation part 24.2750727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0484 2.4665 1.4734 1.1777 0.7958 0.2163 0.1611 free energy = -0.499269752125E+03 energy without entropy= -0.499250684157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3435140E-05 (-0.3356008E-05) number of electron 319.9999994 magnetization augmentation part 24.2750727 magnetization free energy = -0.499269755560E+03 energy without entropy= -0.499250768256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4880 2 -41.4880 3 -44.6321 4 -44.6321 5 -99.8794 6 -96.0357 7 -99.8794 8 -96.0357 9 -79.6242 10 -75.7519 11 -79.6242 12 -75.7518 13 -79.8528 14 -75.3619 15 -79.8528 16 -75.3621 17 -79.2129 18 -76.1401 19 -79.2129 20 -76.1400 21 -79.5946 22 -76.0046 23 -79.5946 24 -76.0048 25 -78.3475 26 -77.0603 27 -78.3475 28 -77.0603 29 -78.7325 30 -76.4986 31 -78.7325 32 -76.4986 33 -77.4532 34 -77.3803 35 -77.4532 36 -77.3802 37 -80.5776 38 -80.6392 39 -80.5776 40 -80.6392 41 -80.5055 42 -80.8813 43 -80.5055 44 -80.8813 45 -81.7103 46 -79.8331 47 -81.7103 48 -79.8331 49 -42.2850 50 -39.6492 51 -42.2850 52 -39.6493 53 -42.0886 54 -40.1336 55 -42.0886 56 -40.1336 57 -42.4602 58 -39.6686 59 -42.4602 60 -39.6687 61 -42.5024 62 -39.8377 63 -42.5024 64 -39.8376 65 -41.1182 66 -39.6276 67 -41.1183 68 -39.6275 69 -40.3124 70 -41.1397 71 -40.3125 72 -41.1396 73 -43.2715 74 -44.2725 75 -43.2715 76 -44.2725 77 -43.9546 78 -43.7971 79 -43.9546 80 -43.7971 81 -43.4519 82 -44.9422 83 -43.4519 84 -44.9422 85 -43.6304 86 -43.9100 87 -43.6304 88 -43.9100 89 -45.5444 90 -43.2314 91 -45.5444 92 -43.2314 93 -45.4235 94 -43.0174 95 -45.4235 96 -43.0174 E-fermi : -1.8694 XC(G=0): -4.3445 alpha+bet : -3.1374 Fermi energy: -1.8693943153 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3027 2.00000 2 -28.2868 2.00000 3 -26.3746 2.00000 4 -26.3669 2.00000 5 -25.6354 2.00000 6 -25.5991 2.00000 7 -25.3917 2.00000 8 -25.3642 2.00000 9 -25.2106 2.00000 10 -25.0547 2.00000 11 -24.9754 2.00000 12 -24.9610 2.00000 13 -24.4935 2.00000 14 -24.4914 2.00000 15 -24.4710 2.00000 16 -24.4519 2.00000 17 -24.1407 2.00000 18 -24.1344 2.00000 19 -24.1185 2.00000 20 -24.1077 2.00000 21 -23.9643 2.00000 22 -23.8751 2.00000 23 -23.4616 2.00000 24 -23.4464 2.00000 25 -23.1066 2.00000 26 -23.0898 2.00000 27 -22.1823 2.00000 28 -22.1723 2.00000 29 -21.8285 2.00000 30 -21.8269 2.00000 31 -21.5967 2.00000 32 -21.5105 2.00000 33 -21.2052 2.00000 34 -21.1112 2.00000 35 -20.3697 2.00000 36 -20.3350 2.00000 37 -20.3336 2.00000 38 -20.2969 2.00000 39 -20.1221 2.00000 40 -20.0366 2.00000 41 -14.6060 2.00000 42 -14.2342 2.00000 43 -14.2120 2.00000 44 -14.1997 2.00000 45 -13.6149 2.00000 46 -13.4498 2.00000 47 -13.3346 2.00000 48 -13.2565 2.00000 49 -13.1701 2.00000 50 -12.8814 2.00000 51 -12.8223 2.00000 52 -12.6727 2.00000 53 -12.5554 2.00000 54 -12.5173 2.00000 55 -11.8340 2.00000 56 -11.7015 2.00000 57 -11.6003 2.00000 58 -11.4853 2.00000 59 -11.3948 2.00000 60 -11.3681 2.00000 61 -11.3068 2.00000 62 -11.2952 2.00000 63 -11.1957 2.00000 64 -11.0194 2.00000 65 -10.8429 2.00000 66 -10.8116 2.00000 67 -10.5989 2.00000 68 -10.5891 2.00000 69 -10.4879 2.00000 70 -10.3675 2.00000 71 -10.1526 2.00000 72 -10.0928 2.00000 73 -10.0162 2.00000 74 -9.9719 2.00000 75 -9.9376 2.00000 76 -9.9368 2.00000 77 -9.8968 2.00000 78 -9.7414 2.00000 79 -9.6119 2.00000 80 -9.5904 2.00000 81 -9.5748 2.00000 82 -9.4462 2.00000 83 -9.4441 2.00000 84 -9.3881 2.00000 85 -9.1147 2.00000 86 -8.6751 2.00000 87 -8.6401 2.00000 88 -8.5027 2.00000 89 -8.5025 2.00000 90 -8.3825 2.00000 91 -8.3710 2.00000 92 -8.3100 2.00000 93 -8.2448 2.00000 94 -8.1948 2.00000 95 -8.1545 2.00000 96 -8.1518 2.00000 97 -8.0584 2.00000 98 -8.0139 2.00000 99 -7.9438 2.00000 100 -7.8360 2.00000 101 -7.8033 2.00000 102 -7.7739 2.00000 103 -7.7286 2.00000 104 -7.7150 2.00000 105 -7.6792 2.00000 106 -7.6648 2.00000 107 -7.6134 2.00000 108 -7.5945 2.00000 109 -7.5732 2.00000 110 -7.5445 2.00000 111 -7.5042 2.00000 112 -7.4873 2.00000 113 -7.4223 2.00000 114 -7.2314 2.00000 115 -7.1029 2.00000 116 -6.9493 2.00000 117 -6.8329 2.00000 118 -6.8002 2.00000 119 -6.7262 2.00000 120 -6.6849 2.00000 121 -6.6440 2.00000 122 -6.6358 2.00000 123 -6.5125 2.00000 124 -6.4212 2.00000 125 -6.2884 2.00000 126 -6.1162 2.00000 127 -6.0136 2.00000 128 -6.0076 2.00000 129 -5.9233 2.00000 130 -5.9087 2.00000 131 -5.8706 2.00000 132 -5.8004 2.00000 133 -5.5438 2.00000 134 -5.4911 2.00000 135 -5.2283 2.00000 136 -5.2086 2.00000 137 -4.9761 2.00000 138 -4.9264 2.00000 139 -4.8454 2.00000 140 -4.6923 2.00000 141 -4.5537 2.00000 142 -4.4256 2.00000 143 -4.4130 2.00000 144 -4.3223 2.00000 145 -4.2246 2.00000 146 -4.1843 2.00000 147 -3.9567 2.00000 148 -3.9186 2.00000 149 -3.8079 2.00000 150 -3.8003 2.00000 151 -3.7082 2.00000 152 -3.6977 2.00000 153 -3.4355 2.00000 154 -3.3708 2.00000 155 -2.5074 2.00000 156 -2.4176 2.00000 157 -2.2087 2.00000 158 -2.1298 2.00000 159 -1.9394 1.95244 160 -1.9093 1.74106 161 -1.8800 1.23580 162 -0.7848 0.00000 163 -0.0602 0.00000 164 0.0019 0.00000 165 0.7064 0.00000 166 0.9536 0.00000 167 1.3118 0.00000 168 1.5825 0.00000 169 1.6558 0.00000 170 1.6863 0.00000 171 2.0255 0.00000 172 2.0813 0.00000 173 2.3494 0.00000 174 2.4201 0.00000 175 2.5370 0.00000 176 2.6828 0.00000 177 2.6998 0.00000 178 2.8182 0.00000 179 2.9430 0.00000 180 3.0539 0.00000 181 3.0663 0.00000 182 3.1026 0.00000 183 3.1386 0.00000 184 3.3102 0.00000 185 3.3412 0.00000 186 3.4202 0.00000 187 3.5904 0.00000 188 3.6132 0.00000 189 3.6825 0.00000 190 3.7650 0.00000 191 3.7771 0.00000 192 3.8857 0.00000 193 4.0355 0.00000 194 4.1364 0.00000 195 4.1975 0.00000 196 4.2072 0.00000 197 4.2204 0.00000 198 4.3704 0.00000 199 4.4684 0.00000 200 4.5343 0.00000 201 4.5364 0.00000 202 4.7324 0.00000 203 4.8470 0.00000 204 4.8687 0.00000 205 4.9528 0.00000 206 4.9844 0.00000 207 5.1035 0.00000 208 5.1451 0.00000 209 5.2398 0.00000 210 5.3524 0.00000 211 5.3697 0.00000 212 5.3781 0.00000 213 5.4480 0.00000 214 5.5160 0.00000 215 5.5428 0.00000 216 5.5870 0.00000 217 5.6701 0.00000 218 5.6750 0.00000 219 5.7205 0.00000 220 5.7795 0.00000 221 5.8115 0.00000 222 5.8283 0.00000 223 5.9049 0.00000 224 5.9217 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2965 2.00000 2 -28.2886 2.00000 3 -26.3725 2.00000 4 -26.3686 2.00000 5 -25.6266 2.00000 6 -25.6084 2.00000 7 -25.3865 2.00000 8 -25.3730 2.00000 9 -25.1751 2.00000 10 -25.0935 2.00000 11 -24.9844 2.00000 12 -24.9764 2.00000 13 -24.5458 2.00000 14 -24.5354 2.00000 15 -24.4655 2.00000 16 -24.4560 2.00000 17 -24.1845 2.00000 18 -24.1787 2.00000 19 -24.0327 2.00000 20 -24.0102 2.00000 21 -23.9217 2.00000 22 -23.8651 2.00000 23 -23.4614 2.00000 24 -23.4537 2.00000 25 -23.1009 2.00000 26 -23.0923 2.00000 27 -22.1771 2.00000 28 -22.1716 2.00000 29 -21.8552 2.00000 30 -21.8524 2.00000 31 -21.5541 2.00000 32 -21.5096 2.00000 33 -21.1777 2.00000 34 -21.1340 2.00000 35 -20.3581 2.00000 36 -20.3352 2.00000 37 -20.3344 2.00000 38 -20.3209 2.00000 39 -20.0956 2.00000 40 -20.0527 2.00000 41 -14.6014 2.00000 42 -14.4414 2.00000 43 -14.2132 2.00000 44 -14.2047 2.00000 45 -13.6134 2.00000 46 -13.5147 2.00000 47 -13.3234 2.00000 48 -13.2616 2.00000 49 -13.0323 2.00000 50 -12.9907 2.00000 51 -12.8961 2.00000 52 -12.7968 2.00000 53 -12.4909 2.00000 54 -12.3895 2.00000 55 -11.7994 2.00000 56 -11.7826 2.00000 57 -11.4838 2.00000 58 -11.4477 2.00000 59 -11.3599 2.00000 60 -11.3488 2.00000 61 -11.1964 2.00000 62 -11.1832 2.00000 63 -11.0759 2.00000 64 -10.9905 2.00000 65 -10.8213 2.00000 66 -10.7200 2.00000 67 -10.7061 2.00000 68 -10.6232 2.00000 69 -10.5111 2.00000 70 -10.4470 2.00000 71 -10.1550 2.00000 72 -10.0594 2.00000 73 -9.9680 2.00000 74 -9.9580 2.00000 75 -9.9430 2.00000 76 -9.8812 2.00000 77 -9.8164 2.00000 78 -9.7936 2.00000 79 -9.6914 2.00000 80 -9.6343 2.00000 81 -9.5554 2.00000 82 -9.4671 2.00000 83 -9.4170 2.00000 84 -9.3447 2.00000 85 -9.0897 2.00000 86 -8.8140 2.00000 87 -8.6182 2.00000 88 -8.5057 2.00000 89 -8.4967 2.00000 90 -8.3993 2.00000 91 -8.3840 2.00000 92 -8.3419 2.00000 93 -8.2318 2.00000 94 -8.1906 2.00000 95 -8.0974 2.00000 96 -8.0869 2.00000 97 -8.0257 2.00000 98 -8.0036 2.00000 99 -7.9601 2.00000 100 -7.9434 2.00000 101 -7.8592 2.00000 102 -7.8577 2.00000 103 -7.7938 2.00000 104 -7.7604 2.00000 105 -7.7135 2.00000 106 -7.6300 2.00000 107 -7.6027 2.00000 108 -7.5627 2.00000 109 -7.5576 2.00000 110 -7.5087 2.00000 111 -7.4783 2.00000 112 -7.4686 2.00000 113 -7.4433 2.00000 114 -7.3516 2.00000 115 -7.0221 2.00000 116 -6.9822 2.00000 117 -6.7997 2.00000 118 -6.7996 2.00000 119 -6.7095 2.00000 120 -6.6860 2.00000 121 -6.6791 2.00000 122 -6.6517 2.00000 123 -6.3835 2.00000 124 -6.3807 2.00000 125 -6.2382 2.00000 126 -6.1666 2.00000 127 -6.1176 2.00000 128 -6.0540 2.00000 129 -5.9249 2.00000 130 -5.9205 2.00000 131 -5.8907 2.00000 132 -5.8898 2.00000 133 -5.5737 2.00000 134 -5.5278 2.00000 135 -5.2142 2.00000 136 -5.1951 2.00000 137 -4.9795 2.00000 138 -4.9525 2.00000 139 -4.8453 2.00000 140 -4.7784 2.00000 141 -4.5076 2.00000 142 -4.4570 2.00000 143 -4.3583 2.00000 144 -4.3070 2.00000 145 -4.2386 2.00000 146 -4.2357 2.00000 147 -3.9458 2.00000 148 -3.9396 2.00000 149 -3.7945 2.00000 150 -3.7866 2.00000 151 -3.7130 2.00000 152 -3.7124 2.00000 153 -3.4101 2.00000 154 -3.3759 2.00000 155 -2.4773 2.00000 156 -2.4337 2.00000 157 -2.1846 2.00000 158 -2.1463 2.00000 159 -1.9381 1.94804 160 -1.9229 1.86993 161 -1.5247 0.00000 162 -0.7584 0.00000 163 -0.1954 0.00000 164 0.2157 0.00000 165 0.4606 0.00000 166 0.6759 0.00000 167 1.1788 0.00000 168 1.3889 0.00000 169 1.5084 0.00000 170 1.9427 0.00000 171 2.0259 0.00000 172 2.2760 0.00000 173 2.3564 0.00000 174 2.5257 0.00000 175 2.6087 0.00000 176 2.6544 0.00000 177 2.7777 0.00000 178 2.8517 0.00000 179 3.0588 0.00000 180 3.1021 0.00000 181 3.1270 0.00000 182 3.2492 0.00000 183 3.2604 0.00000 184 3.2898 0.00000 185 3.3821 0.00000 186 3.4194 0.00000 187 3.4962 0.00000 188 3.6667 0.00000 189 3.7625 0.00000 190 3.7672 0.00000 191 3.8304 0.00000 192 3.8557 0.00000 193 4.0424 0.00000 194 4.0830 0.00000 195 4.1509 0.00000 196 4.3271 0.00000 197 4.4200 0.00000 198 4.4686 0.00000 199 4.4730 0.00000 200 4.5880 0.00000 201 4.6204 0.00000 202 4.6621 0.00000 203 4.7556 0.00000 204 4.7690 0.00000 205 4.7884 0.00000 206 4.9809 0.00000 207 5.0177 0.00000 208 5.1325 0.00000 209 5.1552 0.00000 210 5.2203 0.00000 211 5.3423 0.00000 212 5.4052 0.00000 213 5.4276 0.00000 214 5.4558 0.00000 215 5.4824 0.00000 216 5.5723 0.00000 217 5.6754 0.00000 218 5.6759 0.00000 219 5.7266 0.00000 220 5.7456 0.00000 221 5.8584 0.00000 222 5.8635 0.00000 223 5.9466 0.00000 224 6.0090 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2948 2.00000 2 -28.2948 2.00000 3 -26.3707 2.00000 4 -26.3707 2.00000 5 -25.6159 2.00000 6 -25.6159 2.00000 7 -25.3956 2.00000 8 -25.3956 2.00000 9 -25.0978 2.00000 10 -25.0978 2.00000 11 -24.9894 2.00000 12 -24.9894 2.00000 13 -24.4921 2.00000 14 -24.4921 2.00000 15 -24.4615 2.00000 16 -24.4614 2.00000 17 -24.1397 2.00000 18 -24.1397 2.00000 19 -24.1133 2.00000 20 -24.1133 2.00000 21 -23.9141 2.00000 22 -23.9141 2.00000 23 -23.4544 2.00000 24 -23.4544 2.00000 25 -23.0987 2.00000 26 -23.0987 2.00000 27 -22.1777 2.00000 28 -22.1776 2.00000 29 -21.8283 2.00000 30 -21.8283 2.00000 31 -21.5523 2.00000 32 -21.5523 2.00000 33 -21.1621 2.00000 34 -21.1621 2.00000 35 -20.3478 2.00000 36 -20.3478 2.00000 37 -20.3157 2.00000 38 -20.3157 2.00000 39 -20.0799 2.00000 40 -20.0798 2.00000 41 -14.4623 2.00000 42 -14.4623 2.00000 43 -14.2089 2.00000 44 -14.2089 2.00000 45 -13.4072 2.00000 46 -13.4072 2.00000 47 -13.3161 2.00000 48 -13.3161 2.00000 49 -13.0683 2.00000 50 -13.0683 2.00000 51 -12.7815 2.00000 52 -12.7815 2.00000 53 -12.5694 2.00000 54 -12.5694 2.00000 55 -11.6901 2.00000 56 -11.6901 2.00000 57 -11.5414 2.00000 58 -11.5414 2.00000 59 -11.4392 2.00000 60 -11.4392 2.00000 61 -11.2482 2.00000 62 -11.2482 2.00000 63 -11.0949 2.00000 64 -11.0949 2.00000 65 -10.7690 2.00000 66 -10.7689 2.00000 67 -10.6523 2.00000 68 -10.6523 2.00000 69 -10.5617 2.00000 70 -10.5617 2.00000 71 -10.0966 2.00000 72 -10.0966 2.00000 73 -10.0000 2.00000 74 -10.0000 2.00000 75 -9.9093 2.00000 76 -9.9093 2.00000 77 -9.6614 2.00000 78 -9.6614 2.00000 79 -9.6149 2.00000 80 -9.6148 2.00000 81 -9.5924 2.00000 82 -9.5924 2.00000 83 -9.4373 2.00000 84 -9.4373 2.00000 85 -8.9462 2.00000 86 -8.9462 2.00000 87 -8.5491 2.00000 88 -8.5491 2.00000 89 -8.4144 2.00000 90 -8.4144 2.00000 91 -8.3269 2.00000 92 -8.3269 2.00000 93 -8.2637 2.00000 94 -8.2637 2.00000 95 -8.1107 2.00000 96 -8.1107 2.00000 97 -8.0234 2.00000 98 -8.0233 2.00000 99 -7.8994 2.00000 100 -7.8994 2.00000 101 -7.8098 2.00000 102 -7.8098 2.00000 103 -7.6669 2.00000 104 -7.6669 2.00000 105 -7.6329 2.00000 106 -7.6328 2.00000 107 -7.5853 2.00000 108 -7.5853 2.00000 109 -7.5759 2.00000 110 -7.5759 2.00000 111 -7.5340 2.00000 112 -7.5340 2.00000 113 -7.3576 2.00000 114 -7.3576 2.00000 115 -7.0720 2.00000 116 -7.0719 2.00000 117 -6.8436 2.00000 118 -6.8436 2.00000 119 -6.7131 2.00000 120 -6.7131 2.00000 121 -6.6287 2.00000 122 -6.6286 2.00000 123 -6.4324 2.00000 124 -6.4323 2.00000 125 -6.1358 2.00000 126 -6.1358 2.00000 127 -6.0597 2.00000 128 -6.0597 2.00000 129 -5.9195 2.00000 130 -5.9195 2.00000 131 -5.8339 2.00000 132 -5.8339 2.00000 133 -5.5104 2.00000 134 -5.5104 2.00000 135 -5.2295 2.00000 136 -5.2295 2.00000 137 -4.9487 2.00000 138 -4.9487 2.00000 139 -4.7462 2.00000 140 -4.7462 2.00000 141 -4.4812 2.00000 142 -4.4811 2.00000 143 -4.3700 2.00000 144 -4.3700 2.00000 145 -4.2372 2.00000 146 -4.2372 2.00000 147 -3.9379 2.00000 148 -3.9379 2.00000 149 -3.7843 2.00000 150 -3.7842 2.00000 151 -3.7243 2.00000 152 -3.7243 2.00000 153 -3.4002 2.00000 154 -3.4002 2.00000 155 -2.4581 2.00000 156 -2.4581 2.00000 157 -2.1680 2.00000 158 -2.1680 2.00000 159 -1.9276 1.90034 160 -1.9275 1.89991 161 -1.4921 0.00000 162 -1.4921 0.00000 163 0.3194 0.00000 164 0.3194 0.00000 165 0.9219 0.00000 166 0.9219 0.00000 167 1.2135 0.00000 168 1.2135 0.00000 169 1.5270 0.00000 170 1.5270 0.00000 171 1.9095 0.00000 172 1.9095 0.00000 173 2.3920 0.00000 174 2.3920 0.00000 175 2.6940 0.00000 176 2.6940 0.00000 177 2.8163 0.00000 178 2.8163 0.00000 179 3.0443 0.00000 180 3.0443 0.00000 181 3.1409 0.00000 182 3.1409 0.00000 183 3.2140 0.00000 184 3.2140 0.00000 185 3.4418 0.00000 186 3.4418 0.00000 187 3.5795 0.00000 188 3.5795 0.00000 189 3.7451 0.00000 190 3.7451 0.00000 191 3.8864 0.00000 192 3.8864 0.00000 193 4.1939 0.00000 194 4.1939 0.00000 195 4.2951 0.00000 196 4.2951 0.00000 197 4.3315 0.00000 198 4.3315 0.00000 199 4.4515 0.00000 200 4.4515 0.00000 201 4.6525 0.00000 202 4.6527 0.00000 203 4.7937 0.00000 204 4.7937 0.00000 205 4.8802 0.00000 206 4.8802 0.00000 207 5.0075 0.00000 208 5.0075 0.00000 209 5.0728 0.00000 210 5.0729 0.00000 211 5.2610 0.00000 212 5.2611 0.00000 213 5.4285 0.00000 214 5.4285 0.00000 215 5.5591 0.00000 216 5.5591 0.00000 217 5.6265 0.00000 218 5.6265 0.00000 219 5.7008 0.00000 220 5.7008 0.00000 221 5.7811 0.00000 222 5.7811 0.00000 223 5.8937 0.00000 224 5.8938 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2933 2.00000 2 -28.2918 2.00000 3 -26.3713 2.00000 4 -26.3697 2.00000 5 -25.6236 2.00000 6 -25.6051 2.00000 7 -25.4028 2.00000 8 -25.3944 2.00000 9 -25.0988 2.00000 10 -25.0948 2.00000 11 -25.0180 2.00000 12 -24.9814 2.00000 13 -24.5477 2.00000 14 -24.5434 2.00000 15 -24.4611 2.00000 16 -24.4604 2.00000 17 -24.1832 2.00000 18 -24.1796 2.00000 19 -24.0407 2.00000 20 -23.9891 2.00000 21 -23.9318 2.00000 22 -23.8638 2.00000 23 -23.4585 2.00000 24 -23.4564 2.00000 25 -23.1038 2.00000 26 -23.0898 2.00000 27 -22.1764 2.00000 28 -22.1725 2.00000 29 -21.8634 2.00000 30 -21.8481 2.00000 31 -21.5445 2.00000 32 -21.5090 2.00000 33 -21.1905 2.00000 34 -21.1271 2.00000 35 -20.3559 2.00000 36 -20.3479 2.00000 37 -20.3261 2.00000 38 -20.3207 2.00000 39 -20.0898 2.00000 40 -20.0566 2.00000 41 -14.5513 2.00000 42 -14.5198 2.00000 43 -14.2140 2.00000 44 -14.2054 2.00000 45 -13.5304 2.00000 46 -13.4087 2.00000 47 -13.3331 2.00000 48 -13.3167 2.00000 49 -13.1032 2.00000 50 -13.0567 2.00000 51 -12.8554 2.00000 52 -12.8229 2.00000 53 -12.5260 2.00000 54 -12.4063 2.00000 55 -11.7171 2.00000 56 -11.6224 2.00000 57 -11.5466 2.00000 58 -11.4967 2.00000 59 -11.4465 2.00000 60 -11.3053 2.00000 61 -11.2175 2.00000 62 -11.1794 2.00000 63 -11.0261 2.00000 64 -11.0024 2.00000 65 -10.8201 2.00000 66 -10.7338 2.00000 67 -10.7158 2.00000 68 -10.6114 2.00000 69 -10.5638 2.00000 70 -10.4710 2.00000 71 -10.0739 2.00000 72 -10.0617 2.00000 73 -9.9902 2.00000 74 -9.9566 2.00000 75 -9.9009 2.00000 76 -9.8948 2.00000 77 -9.8411 2.00000 78 -9.7430 2.00000 79 -9.6872 2.00000 80 -9.5955 2.00000 81 -9.5590 2.00000 82 -9.5245 2.00000 83 -9.4151 2.00000 84 -9.3449 2.00000 85 -9.0213 2.00000 86 -9.0108 2.00000 87 -8.6049 2.00000 88 -8.5312 2.00000 89 -8.4364 2.00000 90 -8.4272 2.00000 91 -8.4159 2.00000 92 -8.3573 2.00000 93 -8.2217 2.00000 94 -8.1754 2.00000 95 -8.1394 2.00000 96 -8.0719 2.00000 97 -8.0199 2.00000 98 -8.0050 2.00000 99 -7.9639 2.00000 100 -7.9052 2.00000 101 -7.8241 2.00000 102 -7.7867 2.00000 103 -7.7281 2.00000 104 -7.7134 2.00000 105 -7.6554 2.00000 106 -7.6520 2.00000 107 -7.5882 2.00000 108 -7.5872 2.00000 109 -7.5574 2.00000 110 -7.5421 2.00000 111 -7.4809 2.00000 112 -7.4718 2.00000 113 -7.4002 2.00000 114 -7.3856 2.00000 115 -7.1176 2.00000 116 -7.0510 2.00000 117 -6.8870 2.00000 118 -6.7926 2.00000 119 -6.7157 2.00000 120 -6.6915 2.00000 121 -6.6611 2.00000 122 -6.5516 2.00000 123 -6.4484 2.00000 124 -6.2808 2.00000 125 -6.2104 2.00000 126 -6.1761 2.00000 127 -6.1466 2.00000 128 -6.1043 2.00000 129 -5.9305 2.00000 130 -5.9184 2.00000 131 -5.8893 2.00000 132 -5.8847 2.00000 133 -5.6019 2.00000 134 -5.4824 2.00000 135 -5.2089 2.00000 136 -5.1884 2.00000 137 -4.9712 2.00000 138 -4.9561 2.00000 139 -4.8172 2.00000 140 -4.8031 2.00000 141 -4.4964 2.00000 142 -4.4628 2.00000 143 -4.3811 2.00000 144 -4.3201 2.00000 145 -4.2321 2.00000 146 -4.2183 2.00000 147 -3.9505 2.00000 148 -3.9298 2.00000 149 -3.8152 2.00000 150 -3.7751 2.00000 151 -3.7367 2.00000 152 -3.7018 2.00000 153 -3.3937 2.00000 154 -3.3841 2.00000 155 -2.4892 2.00000 156 -2.4314 2.00000 157 -2.1837 2.00000 158 -2.1391 2.00000 159 -1.9325 1.92568 160 -1.9262 1.89158 161 -1.1919 0.00000 162 -1.1881 0.00000 163 -0.2237 0.00000 164 -0.0216 0.00000 165 0.7368 0.00000 166 0.8825 0.00000 167 1.2226 0.00000 168 1.6317 0.00000 169 1.7133 0.00000 170 1.7446 0.00000 171 1.9288 0.00000 172 1.9711 0.00000 173 2.4586 0.00000 174 2.5307 0.00000 175 2.5730 0.00000 176 2.7294 0.00000 177 2.7810 0.00000 178 2.8270 0.00000 179 2.9544 0.00000 180 2.9667 0.00000 181 3.2083 0.00000 182 3.2263 0.00000 183 3.2329 0.00000 184 3.2979 0.00000 185 3.3702 0.00000 186 3.3924 0.00000 187 3.5508 0.00000 188 3.5519 0.00000 189 3.6530 0.00000 190 3.7373 0.00000 191 3.8585 0.00000 192 3.8749 0.00000 193 3.9871 0.00000 194 4.0997 0.00000 195 4.2380 0.00000 196 4.2897 0.00000 197 4.3618 0.00000 198 4.4100 0.00000 199 4.4723 0.00000 200 4.5141 0.00000 201 4.6929 0.00000 202 4.7469 0.00000 203 4.8466 0.00000 204 4.8525 0.00000 205 4.9289 0.00000 206 4.9786 0.00000 207 5.0572 0.00000 208 5.1018 0.00000 209 5.2016 0.00000 210 5.2149 0.00000 211 5.3021 0.00000 212 5.3720 0.00000 213 5.4489 0.00000 214 5.4873 0.00000 215 5.5293 0.00000 216 5.5783 0.00000 217 5.6169 0.00000 218 5.6337 0.00000 219 5.6780 0.00000 220 5.7433 0.00000 221 5.7581 0.00000 222 5.8505 0.00000 223 5.8623 0.00000 224 5.9706 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.681 30.951 -0.000 0.011 -0.008 0.000 0.024 -0.017 -0.000 -0.000 6.921 0.001 -0.000 10.353 0.001 -0.000 0.002 0.011 0.001 6.921 0.001 0.001 10.354 0.001 -0.002 -0.008 -0.000 0.001 6.921 -0.000 0.001 10.353 0.000 0.000 10.353 0.001 -0.000 14.570 0.001 -0.001 0.006 0.024 0.001 10.354 0.001 0.001 14.572 0.002 -0.004 -0.017 -0.000 0.001 10.353 -0.001 0.002 14.568 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.000 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.904 -0.042 -0.002 -0.039 0.026 -0.000 0.005 -0.004 0.007 0.006 -0.008 -0.014 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.039 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.004 -0.008 0.114 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.007 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289416 Edisp (eV): -5.16649 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78359.15998 78304.94308-84931.86349 -209.54532 624.17891 96.54144 Hartree 83105.61991 83276.93674-77373.76233 -74.69957 293.61324 78.00086 E(xc) -1469.19633 -1470.58281 -1472.30109 -0.73278 1.72141 0.12756 Local ************************157974.33429 249.47436 -835.44693 -176.05516 n-local -843.81525 -838.43189 -852.72988 -1.81733 2.66551 0.77934 augment 205.14462 212.81464 217.83176 2.23200 -5.40874 0.24160 Kinetic 6039.24522 6136.90419 6227.44195 34.33226 -80.27025 1.92525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70025 -6.86316 -5.86185 0.03257 0.15265 -0.02694 ------------------------------------------------------------------------------------- Total 1.97529 -4.02074 -4.17200 -0.72381 1.20580 1.53396 in kB 1.70507 -3.47071 -3.60128 -0.62480 1.04085 1.32411 external pressure = -1.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.462E+01 -.314E+01 0.148E+03 -.371E+01 0.310E+01 -.149E+03 -.935E+00 0.624E-01 0.131E+01 -.382E-04 -.299E-03 0.427E-02 0.462E+01 -.314E+01 0.148E+03 -.371E+01 0.310E+01 -.149E+03 -.935E+00 0.624E-01 0.131E+01 -.127E-03 0.282E-03 0.432E-02 0.295E+01 -.483E+01 -.277E+03 -.307E+01 0.413E+01 0.276E+03 0.159E+00 0.776E+00 0.120E+01 0.304E-03 -.538E-04 0.279E-02 0.295E+01 -.483E+01 -.277E+03 -.307E+01 0.413E+01 0.276E+03 0.159E+00 0.776E+00 0.120E+01 0.304E-03 -.413E-04 0.279E-02 0.885E+00 -.102E+02 -.280E+03 -.128E+01 0.122E+02 0.275E+03 0.386E+00 -.196E+01 0.481E+01 -.169E-03 -.975E-04 0.873E-02 0.265E+01 0.642E+01 0.989E+03 -.415E+01 -.869E+01 -.995E+03 0.142E+01 0.216E+01 0.616E+01 -.263E-02 -.237E-02 0.947E-02 0.885E+00 -.102E+02 -.280E+03 -.128E+01 0.122E+02 0.275E+03 0.386E+00 -.196E+01 0.481E+01 -.153E-03 0.139E-04 0.885E-02 0.265E+01 0.642E+01 0.989E+03 -.415E+01 -.869E+01 -.995E+03 0.142E+01 0.216E+01 0.616E+01 -.241E-02 -.250E-02 0.732E-02 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.939E+01 0.879E-03 -.394E-03 0.107E-01 0.206E+03 -.169E+03 0.109E+04 -.237E+03 0.199E+03 -.111E+04 0.313E+02 -.302E+02 0.140E+02 0.284E-02 -.314E-02 0.285E-02 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.939E+01 0.895E-03 -.427E-03 0.106E-01 0.206E+03 -.169E+03 0.109E+04 -.237E+03 0.199E+03 -.111E+04 0.313E+02 -.302E+02 0.140E+02 0.133E-02 -.474E-03 0.225E-02 -.229E+02 -.859E+02 -.837E+03 0.254E+02 0.969E+02 0.870E+03 -.260E+01 -.109E+02 -.333E+02 0.573E-03 0.243E-02 0.973E-02 0.254E+00 0.217E+03 0.127E+04 -.653E+00 -.255E+03 -.131E+04 0.415E+00 0.383E+02 0.376E+02 0.572E-03 -.222E-03 -.224E-02 -.229E+02 -.859E+02 -.837E+03 0.254E+02 0.969E+02 0.870E+03 -.260E+01 -.109E+02 -.333E+02 0.576E-03 0.249E-02 0.974E-02 0.253E+00 0.217E+03 0.127E+04 -.653E+00 -.255E+03 -.131E+04 0.415E+00 0.383E+02 0.376E+02 0.173E-02 0.350E-02 0.134E-02 -.227E+01 -.195E+03 0.655E+02 0.249E+01 0.234E+03 -.975E+02 -.259E+00 -.384E+02 0.321E+02 -.155E-02 -.114E-03 0.954E-02 0.540E+02 0.114E+03 0.500E+03 -.600E+02 -.128E+03 -.470E+03 0.601E+01 0.141E+02 -.300E+02 -.137E-03 -.524E-03 0.117E-01 -.227E+01 -.195E+03 0.655E+02 0.249E+01 0.234E+03 -.975E+02 -.259E+00 -.384E+02 0.321E+02 -.150E-02 0.154E-03 0.961E-02 0.540E+02 0.114E+03 0.500E+03 -.600E+02 -.128E+03 -.470E+03 0.601E+01 0.141E+02 -.300E+02 0.476E-03 0.110E-02 0.952E-02 0.176E+03 0.138E+03 -.235E+03 -.208E+03 -.165E+03 0.229E+03 0.326E+02 0.266E+02 0.593E+01 -.108E-02 -.121E-02 0.128E-01 -.249E+03 -.914E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.360E+02 -.182E+02 0.591E+01 -.325E-02 -.191E-03 0.406E-02 0.176E+03 0.138E+03 -.235E+03 -.208E+03 -.165E+03 0.229E+03 0.326E+02 0.266E+02 0.593E+01 -.104E-02 -.117E-02 0.130E-01 -.249E+03 -.914E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.360E+02 -.182E+02 0.591E+01 -.459E-02 -.153E-02 0.364E-02 -.241E+02 -.233E+02 0.236E+03 0.166E+02 0.243E+02 -.275E+03 0.748E+01 -.973E+00 0.391E+02 -.707E-03 -.849E-03 0.122E-01 0.283E+02 0.353E+02 0.571E+03 -.216E+02 -.449E+02 -.544E+03 -.677E+01 0.955E+01 -.271E+02 -.431E-04 -.105E-02 0.116E-01 -.241E+02 -.233E+02 0.236E+03 0.166E+02 0.243E+02 -.275E+03 0.748E+01 -.973E+00 0.391E+02 -.541E-03 -.180E-03 0.118E-01 0.283E+02 0.353E+02 0.571E+03 -.216E+02 -.449E+02 -.544E+03 -.677E+01 0.955E+01 -.271E+02 -.117E-02 0.158E-02 0.121E-01 -.272E+02 0.359E+02 0.651E+02 0.650E+02 -.542E+02 -.563E+02 -.378E+02 0.183E+02 -.879E+01 -.167E-02 0.936E-04 0.119E-01 0.545E+02 -.553E+02 0.791E+03 -.806E+02 0.685E+02 -.784E+03 0.262E+02 -.131E+02 -.716E+01 0.450E-03 0.248E-02 0.950E-02 -.272E+02 0.359E+02 0.651E+02 0.650E+02 -.542E+02 -.563E+02 -.378E+02 0.183E+02 -.879E+01 -.160E-02 -.498E-03 0.119E-01 0.545E+02 -.553E+02 0.791E+03 -.806E+02 0.685E+02 -.784E+03 0.262E+02 -.131E+02 -.716E+01 -.671E-03 -.122E-02 0.970E-02 0.382E+02 -.198E+02 0.200E+03 -.571E+02 0.380E+02 -.173E+03 0.189E+02 -.183E+02 -.275E+02 -.225E-02 -.360E-03 0.133E-01 -.485E+02 -.940E+01 0.494E+03 0.337E+02 -.642E+01 -.469E+03 0.148E+02 0.159E+02 -.245E+02 0.819E-03 -.198E-02 0.141E-01 0.382E+02 -.198E+02 0.200E+03 -.571E+02 0.380E+02 -.173E+03 0.189E+02 -.183E+02 -.275E+02 -.223E-02 0.195E-03 0.148E-01 -.485E+02 -.940E+01 0.494E+03 0.337E+02 -.642E+01 -.469E+03 0.148E+02 0.159E+02 -.245E+02 -.116E-03 -.184E-02 0.126E-01 0.897E+01 0.318E+01 -.745E+03 -.267E+02 -.151E+01 0.772E+03 0.177E+02 -.168E+01 -.272E+02 0.383E-03 0.132E-02 0.664E-02 0.571E+01 -.500E+00 -.107E+04 -.215E+02 0.234E+02 0.109E+04 0.159E+02 -.229E+02 -.254E+02 0.118E-02 -.291E-02 0.736E-02 0.897E+01 0.318E+01 -.745E+03 -.267E+02 -.151E+01 0.772E+03 0.177E+02 -.168E+01 -.272E+02 0.380E-03 0.136E-02 0.662E-02 0.571E+01 -.500E+00 -.107E+04 -.215E+02 0.234E+02 0.109E+04 0.159E+02 -.229E+02 -.254E+02 0.118E-02 -.289E-02 0.738E-02 0.617E+00 -.675E+01 -.800E+03 0.136E+02 0.911E+01 0.828E+03 -.142E+02 -.232E+01 -.284E+02 -.931E-03 0.985E-03 0.989E-02 -.293E+02 0.127E+02 -.105E+04 0.659E+02 -.263E+01 0.106E+04 -.366E+02 -.101E+02 -.532E+01 -.144E-02 0.673E-03 0.631E-02 0.617E+00 -.675E+01 -.800E+03 0.136E+02 0.911E+01 0.828E+03 -.142E+02 -.232E+01 -.284E+02 -.933E-03 0.943E-03 0.991E-02 -.293E+02 0.127E+02 -.105E+04 0.659E+02 -.263E+01 0.106E+04 -.366E+02 -.101E+02 -.532E+01 -.144E-02 0.665E-03 0.629E-02 -.393E+01 -.445E+02 -.108E+04 0.108E+02 0.572E+02 0.104E+04 -.684E+01 -.127E+02 0.391E+02 0.341E-02 -.194E-02 0.664E-02 0.900E+01 -.390E+00 -.446E+03 -.102E+02 0.532E+01 0.474E+03 0.119E+01 -.491E+01 -.285E+02 -.749E-03 0.201E-02 0.937E-02 -.393E+01 -.445E+02 -.108E+04 0.108E+02 0.572E+02 0.104E+04 -.684E+01 -.127E+02 0.391E+02 0.341E-02 -.195E-02 0.665E-02 0.900E+01 -.390E+00 -.446E+03 -.102E+02 0.532E+01 0.474E+03 0.119E+01 -.491E+01 -.285E+02 -.742E-03 0.195E-02 0.928E-02 0.130E+02 -.463E+02 -.268E+02 -.154E+02 0.519E+02 0.324E+02 0.244E+01 -.556E+01 -.561E+01 -.310E-04 0.102E-03 0.221E-02 0.283E+01 0.186E+02 0.172E+03 -.919E+00 -.218E+02 -.177E+03 -.190E+01 0.319E+01 0.503E+01 -.131E-03 0.662E-04 0.177E-02 0.130E+02 -.463E+02 -.268E+02 -.154E+02 0.519E+02 0.324E+02 0.244E+01 -.556E+01 -.561E+01 -.221E-04 0.148E-03 0.215E-02 0.283E+01 0.186E+02 0.172E+03 -.919E+00 -.218E+02 -.177E+03 -.190E+01 0.319E+01 0.503E+01 -.567E-03 0.661E-03 0.202E-02 -.454E+02 0.346E+02 -.231E+01 0.508E+02 -.397E+02 0.585E+01 -.545E+01 0.503E+01 -.351E+01 0.209E-03 -.202E-03 0.224E-02 0.372E+02 -.205E+02 0.126E+03 -.421E+02 0.253E+02 -.128E+03 0.486E+01 -.479E+01 0.187E+01 -.149E-03 0.506E-06 0.191E-02 -.454E+02 0.346E+02 -.231E+01 0.508E+02 -.397E+02 0.585E+01 -.545E+01 0.503E+01 -.351E+01 0.241E-03 -.102E-03 0.222E-02 0.372E+02 -.205E+02 0.126E+03 -.421E+02 0.253E+02 -.128E+03 0.486E+01 -.479E+01 0.187E+01 -.318E-03 0.571E-03 0.166E-02 0.612E+02 0.342E+02 0.585E+02 -.678E+02 -.379E+02 -.621E+02 0.652E+01 0.372E+01 0.363E+01 0.444E-03 0.382E-03 0.248E-02 -.365E+02 -.184E+02 0.115E+03 0.428E+02 0.216E+02 -.114E+03 -.629E+01 -.325E+01 -.849E+00 0.338E-03 0.481E-03 0.150E-02 0.612E+02 0.342E+02 0.585E+02 -.678E+02 -.379E+02 -.621E+02 0.652E+01 0.372E+01 0.363E+01 0.472E-03 0.248E-03 0.248E-02 -.365E+02 -.184E+02 0.115E+03 0.428E+02 0.216E+02 -.114E+03 -.629E+01 -.325E+01 -.849E+00 0.319E-04 -.459E-04 0.174E-02 0.266E+02 -.606E+02 -.104E+02 -.290E+02 0.681E+02 0.127E+02 0.236E+01 -.753E+01 -.240E+01 0.825E-04 -.579E-03 0.178E-02 -.120E+02 0.299E+02 0.196E+03 0.129E+02 -.361E+02 -.200E+03 -.909E+00 0.611E+01 0.471E+01 -.558E-04 0.150E-02 0.106E-02 0.266E+02 -.606E+02 -.104E+02 -.290E+02 0.681E+02 0.127E+02 0.236E+01 -.753E+01 -.240E+01 0.969E-04 -.639E-03 0.184E-02 -.120E+02 0.299E+02 0.196E+03 0.129E+02 -.361E+02 -.200E+03 -.909E+00 0.611E+01 0.471E+01 -.339E-03 0.607E-03 0.104E-02 -.669E+02 -.452E+00 0.622E+02 0.745E+02 -.343E+00 -.640E+02 -.757E+01 0.807E+00 0.189E+01 -.384E-04 -.929E-04 0.220E-02 -.195E+01 -.266E+01 0.156E+03 -.885E+00 0.313E+01 -.161E+03 0.286E+01 -.450E+00 0.453E+01 0.745E-03 -.437E-03 0.272E-02 -.669E+02 -.452E+00 0.622E+02 0.745E+02 -.343E+00 -.640E+02 -.757E+01 0.807E+00 0.189E+01 0.152E-04 0.623E-05 0.248E-02 -.195E+01 -.266E+01 0.156E+03 -.885E+00 0.313E+01 -.161E+03 0.286E+01 -.450E+00 0.453E+01 0.381E-03 -.400E-03 0.230E-02 0.327E+02 0.378E+02 0.821E+02 -.355E+02 -.427E+02 -.862E+02 0.279E+01 0.480E+01 0.401E+01 -.198E-03 -.363E-03 0.179E-02 -.601E+02 -.409E+02 0.106E+03 0.667E+02 0.453E+02 -.108E+03 -.667E+01 -.436E+01 0.124E+01 0.292E-03 0.372E-04 0.216E-02 0.327E+02 0.378E+02 0.821E+02 -.355E+02 -.427E+02 -.862E+02 0.279E+01 0.480E+01 0.401E+01 -.227E-03 -.337E-03 0.218E-02 -.601E+02 -.409E+02 0.106E+03 0.667E+02 0.453E+02 -.108E+03 -.667E+01 -.436E+01 0.124E+01 0.254E-03 -.467E-04 0.198E-02 0.432E+01 -.162E+02 -.481E+02 -.550E+01 0.201E+02 0.431E+02 0.119E+01 -.392E+01 0.506E+01 0.896E-04 -.845E-04 0.155E-02 0.165E+02 0.714E+02 -.161E+03 -.175E+02 -.792E+02 0.160E+03 0.111E+01 0.782E+01 0.123E+01 0.200E-03 0.698E-03 0.131E-02 0.432E+01 -.162E+02 -.481E+02 -.550E+01 0.201E+02 0.431E+02 0.119E+01 -.392E+01 0.506E+01 0.898E-04 -.766E-04 0.153E-02 0.165E+02 0.714E+02 -.161E+03 -.175E+02 -.792E+02 0.160E+03 0.111E+01 0.782E+01 0.123E+01 0.200E-03 0.697E-03 0.132E-02 -.507E+02 0.174E+02 -.949E+02 0.569E+02 -.214E+02 0.931E+02 -.619E+01 0.398E+01 0.181E+01 -.200E-03 0.131E-03 0.130E-02 -.497E+02 -.109E+02 -.137E+03 0.557E+02 0.125E+02 0.133E+03 -.595E+01 -.161E+01 0.382E+01 -.200E-03 -.231E-03 0.148E-02 -.507E+02 0.174E+02 -.949E+02 0.569E+02 -.214E+02 0.931E+02 -.619E+01 0.398E+01 0.181E+01 -.198E-03 0.140E-03 0.129E-02 -.497E+02 -.109E+02 -.137E+03 0.557E+02 0.125E+02 0.133E+03 -.595E+01 -.161E+01 0.382E+01 -.199E-03 -.227E-03 0.148E-02 0.390E+02 0.189E+02 -.115E+03 -.442E+02 -.230E+02 0.114E+03 0.529E+01 0.408E+01 0.126E+01 -.748E-03 -.578E-03 0.122E-02 0.702E+02 -.238E+02 -.218E+03 -.773E+02 0.262E+02 0.222E+03 0.709E+01 -.239E+01 -.366E+01 -.119E-05 -.906E-04 0.915E-03 0.390E+02 0.189E+02 -.115E+03 -.442E+02 -.230E+02 0.114E+03 0.529E+01 0.408E+01 0.126E+01 -.747E-03 -.586E-03 0.122E-02 0.702E+02 -.238E+02 -.218E+03 -.773E+02 0.262E+02 0.222E+03 0.709E+01 -.239E+01 -.366E+01 -.135E-05 -.919E-04 0.913E-03 -.108E+01 -.235E+02 -.482E+02 0.204E+01 0.279E+02 0.424E+02 -.888E+00 -.440E+01 0.576E+01 0.881E-04 0.778E-03 0.607E-03 0.732E+01 0.497E+02 -.130E+03 -.911E+01 -.556E+02 0.126E+03 0.175E+01 0.593E+01 0.404E+01 -.153E-03 0.118E-03 0.120E-02 -.108E+01 -.235E+02 -.482E+02 0.204E+01 0.279E+02 0.424E+02 -.888E+00 -.440E+01 0.576E+01 0.890E-04 0.769E-03 0.619E-03 0.732E+01 0.497E+02 -.130E+03 -.911E+01 -.556E+02 0.126E+03 0.175E+01 0.593E+01 0.404E+01 -.153E-03 0.118E-03 0.120E-02 0.705E+02 -.188E+02 -.227E+03 -.774E+02 0.205E+02 0.232E+03 0.688E+01 -.161E+01 -.441E+01 0.561E-03 -.225E-03 0.506E-03 0.366E+02 0.162E+01 0.148E+00 -.428E+02 -.207E+01 -.515E+01 0.622E+01 0.474E+00 0.503E+01 -.256E-03 -.189E-06 0.137E-02 0.705E+02 -.188E+02 -.227E+03 -.774E+02 0.205E+02 0.232E+03 0.688E+01 -.161E+01 -.441E+01 0.561E-03 -.226E-03 0.506E-03 0.366E+02 0.162E+01 0.148E+00 -.428E+02 -.207E+01 -.515E+01 0.622E+01 0.474E+00 0.503E+01 -.251E-03 -.155E-04 0.135E-02 -.582E+02 0.302E+02 -.234E+03 0.639E+02 -.337E+02 0.239E+03 -.573E+01 0.349E+01 -.494E+01 -.451E-03 0.355E-03 0.117E-03 -.325E+02 0.140E+02 -.168E+02 0.387E+02 -.158E+02 0.131E+02 -.631E+01 0.189E+01 0.358E+01 0.347E-03 -.638E-04 0.135E-02 -.582E+02 0.302E+02 -.234E+03 0.639E+02 -.337E+02 0.239E+03 -.573E+01 0.349E+01 -.494E+01 -.451E-03 0.356E-03 0.117E-03 -.325E+02 0.140E+02 -.168E+02 0.387E+02 -.158E+02 0.131E+02 -.631E+01 0.189E+01 0.358E+01 0.348E-03 -.523E-04 0.138E-02 ----------------------------------------------------------------------------------------------- 0.108E+02 0.559E+02 0.867E+02 -.746E-12 0.338E-13 -.452E-11 -.108E+02 -.558E+02 -.871E+02 -.141E-01 -.503E-02 0.479E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08076 -0.09970 15.10637 -0.002320 0.024569 -0.052843 3.52448 4.85059 15.10637 -0.002320 0.024569 -0.052843 6.83188 9.10155 21.19066 0.047884 0.057734 0.013125 3.22665 4.15125 21.19066 0.047884 0.057734 0.013125 3.15223 8.11397 18.85305 -0.001530 0.008428 -0.046124 3.86489 1.66755 12.57051 -0.086444 -0.106591 0.073065 6.75746 3.16367 18.85305 -0.001530 0.008428 -0.046124 0.25966 6.61784 12.57051 -0.086444 -0.106591 0.073065 0.78050 2.34052 18.66830 -0.026573 -0.028749 0.009685 6.43360 7.65428 12.38027 0.001462 0.047308 -0.015729 4.38574 7.29081 18.66830 -0.026573 -0.028749 0.009685 2.82836 2.70399 12.38027 0.001462 0.047308 -0.015729 3.19957 8.68482 20.28900 -0.090483 0.075843 0.108407 3.85193 0.62116 11.57797 0.012453 -0.020622 -0.060770 6.80480 3.73452 20.28900 -0.090483 0.075843 0.108407 0.24670 5.57145 11.57797 0.012453 -0.020622 -0.060770 3.09853 9.22110 17.91968 -0.033129 -0.114398 0.063922 3.60953 1.02067 13.97975 0.081652 0.040184 0.020187 6.70377 4.27080 17.91968 -0.033129 -0.114398 0.063922 0.00429 5.97097 13.97975 0.081652 0.040184 0.020187 1.97001 7.20328 18.80090 0.049108 0.000274 -0.015419 5.21578 2.33394 12.68945 0.011912 0.048767 -0.032977 5.57524 2.25299 18.80090 0.049108 0.000274 -0.015419 1.61054 7.28424 12.68945 0.011912 0.048767 -0.032977 1.37245 0.75696 16.35480 -0.033429 0.071756 -0.030674 5.39812 8.95265 14.32555 -0.036529 0.008074 0.024182 4.97769 5.70725 16.35480 -0.033429 0.071756 -0.030674 1.79289 4.00235 14.32555 -0.036529 0.008074 0.024182 2.22815 4.92606 16.90127 -0.027481 0.042810 0.056333 4.85122 4.82348 13.64064 0.020826 0.029390 0.036872 5.83339 -0.02423 16.90127 -0.027481 0.042810 0.056333 1.24598 9.77378 13.64064 0.020826 0.029390 0.036872 0.54787 7.85479 15.77418 0.019123 -0.042700 0.006834 6.63681 1.93618 14.72947 0.017677 0.023163 0.041747 4.15311 2.90449 15.77418 0.019123 -0.042700 0.006834 3.03157 6.88647 14.72947 0.017677 0.023163 0.041747 1.13946 0.60646 20.56593 -0.007996 -0.028491 -0.014537 1.22733 7.95445 21.93366 0.048848 0.021379 0.032069 4.74469 5.55676 20.56593 -0.007996 -0.028491 -0.014537 4.83257 3.00416 21.93366 0.048848 0.021379 0.032069 1.59167 5.36063 20.75159 0.042606 0.038029 0.010462 1.96378 2.70893 22.13515 -0.010112 0.006681 -0.021705 5.19691 0.41034 20.75159 0.042606 0.038029 0.010462 5.56902 7.65923 22.13515 -0.010112 0.006681 -0.021705 3.30328 5.16113 23.11512 0.044287 0.022143 -0.012221 3.21262 3.12643 19.47339 -0.016464 0.033870 -0.010197 6.90851 0.21083 23.11512 0.044287 0.022143 -0.012221 6.81786 8.07673 19.47339 -0.016464 0.033870 -0.010197 1.09293 1.39910 17.03404 0.018656 -0.014971 0.015617 5.71685 8.43419 13.49481 0.009688 -0.006018 -0.017755 4.69817 6.34940 17.03404 0.018656 -0.014971 0.015617 2.11161 3.48389 13.49481 0.009688 -0.006018 -0.017755 2.01530 0.16626 16.79624 0.002640 -0.008112 0.016961 4.71297 9.63841 14.04659 0.019321 0.000007 0.024696 5.62054 5.11655 16.79624 0.002640 -0.008112 0.016961 1.10774 4.68812 14.04659 0.019321 0.000007 0.024696 1.44885 4.51189 16.48223 -0.072880 -0.006764 -0.000237 5.74479 5.26706 13.75600 -0.055808 -0.013136 -0.017864 5.05408 9.46219 16.48223 -0.072880 -0.006764 -0.000237 2.13955 0.31677 13.75600 -0.055808 -0.013136 -0.017864 1.92836 5.81614 17.17652 -0.011102 -0.053430 -0.074351 4.98221 4.03894 13.05024 0.004316 -0.068163 -0.011602 5.53360 0.86584 17.17652 -0.011102 -0.053430 -0.074351 1.37698 8.98923 13.05024 0.004316 -0.068163 -0.011602 1.50111 7.75054 15.52999 0.016798 0.035779 0.024118 6.07679 2.04063 13.84474 0.019331 -0.000885 0.008816 5.10635 2.80025 15.52999 0.016798 0.035779 0.024118 2.47156 6.99092 13.84474 0.019331 -0.000885 0.008816 0.15164 7.14325 15.16511 -0.003650 -0.036077 -0.035988 0.23764 2.46893 14.56998 -0.027873 -0.026188 0.009214 3.75687 2.19296 15.16511 -0.003650 -0.036077 -0.035988 3.84287 7.41922 14.56998 -0.027873 -0.026188 0.009214 0.95947 1.22068 19.76752 0.003296 -0.058212 0.049193 1.09779 6.99104 21.77130 0.041864 0.001989 -0.053494 4.56471 6.17098 19.76752 0.003296 -0.058212 0.049193 4.70303 2.04074 21.77130 0.041864 0.001989 -0.053494 1.95086 0.08483 20.31723 -0.041906 -0.031706 0.051871 2.04734 8.16391 21.39296 -0.024325 -0.017483 -0.058029 5.55610 5.03512 20.31723 -0.041906 -0.031706 0.051871 5.65257 3.21362 21.39296 -0.024325 -0.017483 -0.058029 0.80364 4.75591 20.54576 0.027523 0.045156 -0.052768 1.12885 2.98276 22.55322 0.022020 0.002356 -0.017689 4.40887 -0.19438 20.54576 0.027523 0.045156 -0.052768 4.73408 7.93306 22.55322 0.022020 0.002356 -0.017689 1.70624 5.96018 19.95380 0.085620 -0.008423 0.030856 1.70715 1.91034 21.58793 -0.028487 -0.016724 -0.087792 5.31147 1.00989 19.95380 0.085620 -0.008423 0.030856 5.31239 6.86064 21.58793 -0.028487 -0.016724 -0.087792 2.50678 5.33360 23.64940 0.016145 0.025861 -0.020250 2.45291 3.06591 18.84827 0.030513 0.038914 0.060752 6.11201 0.38331 23.64940 0.016145 0.025861 -0.020250 6.05814 8.01620 18.84827 0.030513 0.038914 0.060752 0.34999 -0.19852 23.71498 -0.024663 -0.055833 -0.032370 0.44462 7.82576 18.99498 -0.052388 0.013213 0.004400 3.95522 4.75178 23.71498 -0.024663 -0.055833 -0.032370 4.04986 2.87547 18.99498 -0.052388 0.013213 0.004400 ----------------------------------------------------------------------------------- total drift: -0.005757 0.002343 0.002865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4362434201 eV energy without entropy= -504.4172561159 energy(sigma->0) = -504.42674977 d Force = 0.1019045E-01[ 0.698E-02, 0.134E-01] d Energy = 0.1012947E-01 0.610E-04 d Force =-0.1872184E+02[-0.187E+02,-0.188E+02] d Ewald =-0.1872184E+02 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010129 1 .order -0.010190 -0.013406 -0.006975 (g-gl).g = 0.457E-01 g.g = 0.490E-01 gl.gl = 0.521E-01 g(Force) = 0.490E-01 g(Stress)= 0.000E+00 ortho =-0.236E-03 gamma = 0.87747 trial = 0.27452 opt step = 0.61587 (harmonic = 0.57229) maximal distance =0.01599715 next E = -504.440463 (d E = -0.01435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8669485E-02 (-0.5694269E+00) number of electron 319.9999991 magnetization augmentation part 24.2812751 magnetization free energy = -0.499261082640E+03 energy without entropy= -0.499243341483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1180581E-01 (-0.1155017E-01) number of electron 319.9999991 magnetization augmentation part 24.2550004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 0.8210 free energy = -0.499272888447E+03 energy without entropy= -0.499251478975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6684713E-02 (-0.8486598E-03) number of electron 319.9999991 magnetization augmentation part 24.3184615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 1.1459 0.2492 free energy = -0.499279573160E+03 energy without entropy= -0.499274641422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9233632E-02 (-0.3701649E-03) number of electron 319.9999991 magnetization augmentation part 24.2744289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.0199 0.9854 0.2384 free energy = -0.499270339528E+03 energy without entropy= -0.499251377309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4246031E-03 (-0.4934077E-03) number of electron 319.9999991 magnetization augmentation part 24.2742792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 2.0813 0.9858 0.2357 0.2357 free energy = -0.499270764131E+03 energy without entropy= -0.499251998249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3242396E-03 (-0.5673739E-03) number of electron 319.9999991 magnetization augmentation part 24.2752756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 2.1746 1.0357 1.0357 0.2380 0.1666 free energy = -0.499270439891E+03 energy without entropy= -0.499251639339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4876189E-04 (-0.4192139E-04) number of electron 319.9999991 magnetization augmentation part 24.2761609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 2.4704 1.6339 1.0791 0.7643 0.2381 0.1666 free energy = -0.499270391129E+03 energy without entropy= -0.499251774405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3886842E-05 (-0.4020143E-05) number of electron 319.9999991 magnetization augmentation part 24.2761609 magnetization free energy = -0.499270395016E+03 energy without entropy= -0.499251673588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4784 2 -41.4784 3 -44.6315 4 -44.6315 5 -99.8833 6 -96.0313 7 -99.8833 8 -96.0316 9 -79.6168 10 -75.7446 11 -79.6168 12 -75.7446 13 -79.8593 14 -75.3712 15 -79.8593 16 -75.3713 17 -79.2374 18 -76.1429 19 -79.2374 20 -76.1431 21 -79.5970 22 -75.9746 23 -79.5970 24 -75.9745 25 -78.3475 26 -77.0557 27 -78.3475 28 -77.0557 29 -78.7402 30 -76.4836 31 -78.7402 32 -76.4836 33 -77.4583 34 -77.3686 35 -77.4583 36 -77.3687 37 -80.5646 38 -80.6183 39 -80.5646 40 -80.6183 41 -80.5035 42 -80.8872 43 -80.5035 44 -80.8872 45 -81.7181 46 -79.8357 47 -81.7181 48 -79.8357 49 -42.2631 50 -39.6399 51 -42.2631 52 -39.6400 53 -42.0755 54 -40.1406 55 -42.0755 56 -40.1406 57 -42.4866 58 -39.6753 59 -42.4866 60 -39.6753 61 -42.5320 62 -39.7949 63 -42.5320 64 -39.7948 65 -41.0903 66 -39.6046 67 -41.0903 68 -39.6045 69 -40.3196 70 -41.1242 71 -40.3197 72 -41.1242 73 -43.2701 74 -44.2390 75 -43.2701 76 -44.2390 77 -43.9471 78 -43.7620 79 -43.9471 80 -43.7620 81 -43.4353 82 -44.9691 83 -43.4353 84 -44.9691 85 -43.6260 86 -43.9373 87 -43.6260 88 -43.9373 89 -45.5525 90 -43.2187 91 -45.5525 92 -43.2187 93 -45.4310 94 -43.0183 95 -45.4310 96 -43.0183 E-fermi : -1.8676 XC(G=0): -4.3458 alpha+bet : -3.1374 Fermi energy: -1.8676409216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3239 2.00000 2 -28.3082 2.00000 3 -26.3800 2.00000 4 -26.3723 2.00000 5 -25.6485 2.00000 6 -25.6178 2.00000 7 -25.3694 2.00000 8 -25.3526 2.00000 9 -25.2096 2.00000 10 -25.0524 2.00000 11 -24.9611 2.00000 12 -24.9526 2.00000 13 -24.4945 2.00000 14 -24.4931 2.00000 15 -24.4534 2.00000 16 -24.4340 2.00000 17 -24.1707 2.00000 18 -24.1461 2.00000 19 -24.1293 2.00000 20 -24.1037 2.00000 21 -23.9759 2.00000 22 -23.8787 2.00000 23 -23.4828 2.00000 24 -23.4685 2.00000 25 -23.0941 2.00000 26 -23.0775 2.00000 27 -22.1762 2.00000 28 -22.1664 2.00000 29 -21.8168 2.00000 30 -21.8159 2.00000 31 -21.5969 2.00000 32 -21.5093 2.00000 33 -21.1862 2.00000 34 -21.0935 2.00000 35 -20.3719 2.00000 36 -20.3443 2.00000 37 -20.2916 2.00000 38 -20.2567 2.00000 39 -20.1302 2.00000 40 -20.0332 2.00000 41 -14.6081 2.00000 42 -14.2408 2.00000 43 -14.2197 2.00000 44 -14.2173 2.00000 45 -13.6171 2.00000 46 -13.4524 2.00000 47 -13.3508 2.00000 48 -13.2751 2.00000 49 -13.1694 2.00000 50 -12.8630 2.00000 51 -12.8101 2.00000 52 -12.6706 2.00000 53 -12.5456 2.00000 54 -12.5143 2.00000 55 -11.8364 2.00000 56 -11.7019 2.00000 57 -11.6104 2.00000 58 -11.4841 2.00000 59 -11.3988 2.00000 60 -11.3860 2.00000 61 -11.3115 2.00000 62 -11.2989 2.00000 63 -11.2125 2.00000 64 -11.0191 2.00000 65 -10.8436 2.00000 66 -10.8124 2.00000 67 -10.5920 2.00000 68 -10.5873 2.00000 69 -10.4874 2.00000 70 -10.3636 2.00000 71 -10.1489 2.00000 72 -10.0869 2.00000 73 -10.0074 2.00000 74 -9.9548 2.00000 75 -9.9341 2.00000 76 -9.9243 2.00000 77 -9.8878 2.00000 78 -9.7320 2.00000 79 -9.6087 2.00000 80 -9.5923 2.00000 81 -9.5745 2.00000 82 -9.4329 2.00000 83 -9.4288 2.00000 84 -9.3710 2.00000 85 -9.1051 2.00000 86 -8.6775 2.00000 87 -8.6361 2.00000 88 -8.5078 2.00000 89 -8.5062 2.00000 90 -8.3836 2.00000 91 -8.3738 2.00000 92 -8.3126 2.00000 93 -8.2515 2.00000 94 -8.1969 2.00000 95 -8.1556 2.00000 96 -8.1504 2.00000 97 -8.0520 2.00000 98 -8.0167 2.00000 99 -7.9476 2.00000 100 -7.8416 2.00000 101 -7.8050 2.00000 102 -7.7706 2.00000 103 -7.7268 2.00000 104 -7.7129 2.00000 105 -7.6778 2.00000 106 -7.6737 2.00000 107 -7.6133 2.00000 108 -7.5924 2.00000 109 -7.5737 2.00000 110 -7.5506 2.00000 111 -7.5037 2.00000 112 -7.4919 2.00000 113 -7.4280 2.00000 114 -7.2336 2.00000 115 -7.1028 2.00000 116 -6.9530 2.00000 117 -6.8319 2.00000 118 -6.7969 2.00000 119 -6.7247 2.00000 120 -6.6817 2.00000 121 -6.6442 2.00000 122 -6.6341 2.00000 123 -6.4972 2.00000 124 -6.4123 2.00000 125 -6.2840 2.00000 126 -6.1198 2.00000 127 -6.0113 2.00000 128 -6.0098 2.00000 129 -5.9332 2.00000 130 -5.9184 2.00000 131 -5.8773 2.00000 132 -5.8087 2.00000 133 -5.5514 2.00000 134 -5.4915 2.00000 135 -5.2272 2.00000 136 -5.2080 2.00000 137 -4.9773 2.00000 138 -4.9236 2.00000 139 -4.8427 2.00000 140 -4.6891 2.00000 141 -4.5458 2.00000 142 -4.4206 2.00000 143 -4.4074 2.00000 144 -4.3091 2.00000 145 -4.2132 2.00000 146 -4.1814 2.00000 147 -3.9480 2.00000 148 -3.9099 2.00000 149 -3.7943 2.00000 150 -3.7940 2.00000 151 -3.6950 2.00000 152 -3.6942 2.00000 153 -3.4239 2.00000 154 -3.3594 2.00000 155 -2.4968 2.00000 156 -2.4080 2.00000 157 -2.2137 2.00000 158 -2.1315 2.00000 159 -1.9381 1.95364 160 -1.9081 1.74701 161 -1.8766 1.20044 162 -0.7845 0.00000 163 -0.0570 0.00000 164 0.0055 0.00000 165 0.7056 0.00000 166 0.9541 0.00000 167 1.3212 0.00000 168 1.5813 0.00000 169 1.6571 0.00000 170 1.6940 0.00000 171 2.0275 0.00000 172 2.0885 0.00000 173 2.3608 0.00000 174 2.4237 0.00000 175 2.5566 0.00000 176 2.6781 0.00000 177 2.7033 0.00000 178 2.8200 0.00000 179 2.9427 0.00000 180 3.0575 0.00000 181 3.0728 0.00000 182 3.1013 0.00000 183 3.1454 0.00000 184 3.3191 0.00000 185 3.3416 0.00000 186 3.4280 0.00000 187 3.5933 0.00000 188 3.6140 0.00000 189 3.6761 0.00000 190 3.7657 0.00000 191 3.7772 0.00000 192 3.8891 0.00000 193 4.0327 0.00000 194 4.1459 0.00000 195 4.1951 0.00000 196 4.2128 0.00000 197 4.2186 0.00000 198 4.3676 0.00000 199 4.4617 0.00000 200 4.5272 0.00000 201 4.5375 0.00000 202 4.7245 0.00000 203 4.8511 0.00000 204 4.8699 0.00000 205 4.9631 0.00000 206 4.9966 0.00000 207 5.1014 0.00000 208 5.1436 0.00000 209 5.2364 0.00000 210 5.3495 0.00000 211 5.3680 0.00000 212 5.3725 0.00000 213 5.4467 0.00000 214 5.5209 0.00000 215 5.5400 0.00000 216 5.5900 0.00000 217 5.6703 0.00000 218 5.6704 0.00000 219 5.7161 0.00000 220 5.7763 0.00000 221 5.8067 0.00000 222 5.8276 0.00000 223 5.9081 0.00000 224 5.9381 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3178 2.00000 2 -28.3100 2.00000 3 -26.3779 2.00000 4 -26.3741 2.00000 5 -25.6407 2.00000 6 -25.6253 2.00000 7 -25.3678 2.00000 8 -25.3595 2.00000 9 -25.1727 2.00000 10 -25.0902 2.00000 11 -24.9728 2.00000 12 -24.9673 2.00000 13 -24.5418 2.00000 14 -24.5327 2.00000 15 -24.4479 2.00000 16 -24.4382 2.00000 17 -24.2134 2.00000 18 -24.2083 2.00000 19 -24.0352 2.00000 20 -24.0120 2.00000 21 -23.9288 2.00000 22 -23.8679 2.00000 23 -23.4824 2.00000 24 -23.4752 2.00000 25 -23.0888 2.00000 26 -23.0803 2.00000 27 -22.1710 2.00000 28 -22.1656 2.00000 29 -21.8441 2.00000 30 -21.8415 2.00000 31 -21.5537 2.00000 32 -21.5088 2.00000 33 -21.1594 2.00000 34 -21.1163 2.00000 35 -20.3535 2.00000 36 -20.3412 2.00000 37 -20.3031 2.00000 38 -20.2841 2.00000 39 -20.0977 2.00000 40 -20.0500 2.00000 41 -14.6018 2.00000 42 -14.4396 2.00000 43 -14.2305 2.00000 44 -14.2222 2.00000 45 -13.6151 2.00000 46 -13.5159 2.00000 47 -13.3390 2.00000 48 -13.2814 2.00000 49 -13.0191 2.00000 50 -12.9888 2.00000 51 -12.8957 2.00000 52 -12.7884 2.00000 53 -12.4821 2.00000 54 -12.3792 2.00000 55 -11.8035 2.00000 56 -11.7858 2.00000 57 -11.4865 2.00000 58 -11.4479 2.00000 59 -11.3706 2.00000 60 -11.3638 2.00000 61 -11.2008 2.00000 62 -11.1885 2.00000 63 -11.0888 2.00000 64 -10.9941 2.00000 65 -10.8196 2.00000 66 -10.7194 2.00000 67 -10.7010 2.00000 68 -10.6209 2.00000 69 -10.5094 2.00000 70 -10.4425 2.00000 71 -10.1498 2.00000 72 -10.0538 2.00000 73 -9.9564 2.00000 74 -9.9456 2.00000 75 -9.9367 2.00000 76 -9.8695 2.00000 77 -9.8083 2.00000 78 -9.7908 2.00000 79 -9.6825 2.00000 80 -9.6288 2.00000 81 -9.5544 2.00000 82 -9.4634 2.00000 83 -9.4006 2.00000 84 -9.3286 2.00000 85 -9.0811 2.00000 86 -8.8069 2.00000 87 -8.6206 2.00000 88 -8.5091 2.00000 89 -8.5012 2.00000 90 -8.4026 2.00000 91 -8.3847 2.00000 92 -8.3425 2.00000 93 -8.2324 2.00000 94 -8.1910 2.00000 95 -8.0971 2.00000 96 -8.0879 2.00000 97 -8.0221 2.00000 98 -8.0074 2.00000 99 -7.9621 2.00000 100 -7.9477 2.00000 101 -7.8580 2.00000 102 -7.8577 2.00000 103 -7.7987 2.00000 104 -7.7635 2.00000 105 -7.7131 2.00000 106 -7.6308 2.00000 107 -7.6086 2.00000 108 -7.5607 2.00000 109 -7.5575 2.00000 110 -7.5106 2.00000 111 -7.4838 2.00000 112 -7.4705 2.00000 113 -7.4458 2.00000 114 -7.3550 2.00000 115 -7.0224 2.00000 116 -6.9837 2.00000 117 -6.7976 2.00000 118 -6.7953 2.00000 119 -6.7087 2.00000 120 -6.6847 2.00000 121 -6.6782 2.00000 122 -6.6517 2.00000 123 -6.3713 2.00000 124 -6.3709 2.00000 125 -6.2333 2.00000 126 -6.1675 2.00000 127 -6.1191 2.00000 128 -6.0484 2.00000 129 -5.9365 2.00000 130 -5.9324 2.00000 131 -5.8998 2.00000 132 -5.8983 2.00000 133 -5.5781 2.00000 134 -5.5285 2.00000 135 -5.2142 2.00000 136 -5.1959 2.00000 137 -4.9785 2.00000 138 -4.9496 2.00000 139 -4.8432 2.00000 140 -4.7747 2.00000 141 -4.5007 2.00000 142 -4.4518 2.00000 143 -4.3526 2.00000 144 -4.2948 2.00000 145 -4.2346 2.00000 146 -4.2237 2.00000 147 -3.9368 2.00000 148 -3.9313 2.00000 149 -3.7884 2.00000 150 -3.7761 2.00000 151 -3.7057 2.00000 152 -3.7013 2.00000 153 -3.3990 2.00000 154 -3.3648 2.00000 155 -2.4668 2.00000 156 -2.4237 2.00000 157 -2.1888 2.00000 158 -2.1488 2.00000 159 -1.9368 1.94961 160 -1.9217 1.87377 161 -1.5217 0.00000 162 -0.7571 0.00000 163 -0.1960 0.00000 164 0.2176 0.00000 165 0.4682 0.00000 166 0.6776 0.00000 167 1.1855 0.00000 168 1.3990 0.00000 169 1.5125 0.00000 170 1.9445 0.00000 171 2.0324 0.00000 172 2.2791 0.00000 173 2.3591 0.00000 174 2.5268 0.00000 175 2.6103 0.00000 176 2.6576 0.00000 177 2.7771 0.00000 178 2.8546 0.00000 179 3.0621 0.00000 180 3.1096 0.00000 181 3.1306 0.00000 182 3.2585 0.00000 183 3.2596 0.00000 184 3.2966 0.00000 185 3.3832 0.00000 186 3.4221 0.00000 187 3.4977 0.00000 188 3.6669 0.00000 189 3.7647 0.00000 190 3.7656 0.00000 191 3.8353 0.00000 192 3.8588 0.00000 193 4.0398 0.00000 194 4.0839 0.00000 195 4.1449 0.00000 196 4.3241 0.00000 197 4.4223 0.00000 198 4.4670 0.00000 199 4.4785 0.00000 200 4.5849 0.00000 201 4.6230 0.00000 202 4.6688 0.00000 203 4.7583 0.00000 204 4.7642 0.00000 205 4.7876 0.00000 206 4.9789 0.00000 207 5.0139 0.00000 208 5.1378 0.00000 209 5.1541 0.00000 210 5.2184 0.00000 211 5.3391 0.00000 212 5.4053 0.00000 213 5.4241 0.00000 214 5.4576 0.00000 215 5.4882 0.00000 216 5.5726 0.00000 217 5.6710 0.00000 218 5.6731 0.00000 219 5.7275 0.00000 220 5.7506 0.00000 221 5.8572 0.00000 222 5.8647 0.00000 223 5.9440 0.00000 224 6.0143 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3161 2.00000 2 -28.3161 2.00000 3 -26.3761 2.00000 4 -26.3761 2.00000 5 -25.6317 2.00000 6 -25.6317 2.00000 7 -25.3801 2.00000 8 -25.3801 2.00000 9 -25.0942 2.00000 10 -25.0942 2.00000 11 -24.9786 2.00000 12 -24.9786 2.00000 13 -24.4935 2.00000 14 -24.4935 2.00000 15 -24.4438 2.00000 16 -24.4438 2.00000 17 -24.1644 2.00000 18 -24.1644 2.00000 19 -24.1134 2.00000 20 -24.1134 2.00000 21 -23.9211 2.00000 22 -23.9211 2.00000 23 -23.4761 2.00000 24 -23.4761 2.00000 25 -23.0863 2.00000 26 -23.0863 2.00000 27 -22.1717 2.00000 28 -22.1717 2.00000 29 -21.8171 2.00000 30 -21.8170 2.00000 31 -21.5517 2.00000 32 -21.5517 2.00000 33 -21.1436 2.00000 34 -21.1436 2.00000 35 -20.3551 2.00000 36 -20.3550 2.00000 37 -20.2742 2.00000 38 -20.2742 2.00000 39 -20.0812 2.00000 40 -20.0811 2.00000 41 -14.4631 2.00000 42 -14.4631 2.00000 43 -14.2263 2.00000 44 -14.2263 2.00000 45 -13.4112 2.00000 46 -13.4112 2.00000 47 -13.3233 2.00000 48 -13.3233 2.00000 49 -13.0735 2.00000 50 -13.0735 2.00000 51 -12.7679 2.00000 52 -12.7679 2.00000 53 -12.5632 2.00000 54 -12.5632 2.00000 55 -11.6914 2.00000 56 -11.6914 2.00000 57 -11.5409 2.00000 58 -11.5409 2.00000 59 -11.4528 2.00000 60 -11.4528 2.00000 61 -11.2471 2.00000 62 -11.2471 2.00000 63 -11.1136 2.00000 64 -11.1136 2.00000 65 -10.7660 2.00000 66 -10.7660 2.00000 67 -10.6519 2.00000 68 -10.6519 2.00000 69 -10.5569 2.00000 70 -10.5569 2.00000 71 -10.0914 2.00000 72 -10.0914 2.00000 73 -9.9852 2.00000 74 -9.9852 2.00000 75 -9.8991 2.00000 76 -9.8991 2.00000 77 -9.6534 2.00000 78 -9.6534 2.00000 79 -9.6089 2.00000 80 -9.6089 2.00000 81 -9.5922 2.00000 82 -9.5922 2.00000 83 -9.4222 2.00000 84 -9.4222 2.00000 85 -8.9371 2.00000 86 -8.9371 2.00000 87 -8.5536 2.00000 88 -8.5536 2.00000 89 -8.4167 2.00000 90 -8.4167 2.00000 91 -8.3314 2.00000 92 -8.3314 2.00000 93 -8.2670 2.00000 94 -8.2670 2.00000 95 -8.1128 2.00000 96 -8.1128 2.00000 97 -8.0206 2.00000 98 -8.0205 2.00000 99 -7.9011 2.00000 100 -7.9011 2.00000 101 -7.8154 2.00000 102 -7.8154 2.00000 103 -7.6652 2.00000 104 -7.6652 2.00000 105 -7.6348 2.00000 106 -7.6348 2.00000 107 -7.5850 2.00000 108 -7.5850 2.00000 109 -7.5724 2.00000 110 -7.5724 2.00000 111 -7.5385 2.00000 112 -7.5385 2.00000 113 -7.3611 2.00000 114 -7.3611 2.00000 115 -7.0719 2.00000 116 -7.0719 2.00000 117 -6.8449 2.00000 118 -6.8449 2.00000 119 -6.7133 2.00000 120 -6.7133 2.00000 121 -6.6233 2.00000 122 -6.6233 2.00000 123 -6.4228 2.00000 124 -6.4228 2.00000 125 -6.1302 2.00000 126 -6.1302 2.00000 127 -6.0628 2.00000 128 -6.0628 2.00000 129 -5.9308 2.00000 130 -5.9308 2.00000 131 -5.8405 2.00000 132 -5.8405 2.00000 133 -5.5150 2.00000 134 -5.5150 2.00000 135 -5.2283 2.00000 136 -5.2283 2.00000 137 -4.9474 2.00000 138 -4.9473 2.00000 139 -4.7444 2.00000 140 -4.7444 2.00000 141 -4.4748 2.00000 142 -4.4747 2.00000 143 -4.3605 2.00000 144 -4.3605 2.00000 145 -4.2300 2.00000 146 -4.2300 2.00000 147 -3.9288 2.00000 148 -3.9287 2.00000 149 -3.7759 2.00000 150 -3.7759 2.00000 151 -3.7141 2.00000 152 -3.7141 2.00000 153 -3.3891 2.00000 154 -3.3891 2.00000 155 -2.4479 2.00000 156 -2.4479 2.00000 157 -2.1716 2.00000 158 -2.1716 2.00000 159 -1.9261 1.90199 160 -1.9260 1.90145 161 -1.4896 0.00000 162 -1.4896 0.00000 163 0.3218 0.00000 164 0.3218 0.00000 165 0.9279 0.00000 166 0.9279 0.00000 167 1.2112 0.00000 168 1.2112 0.00000 169 1.5289 0.00000 170 1.5289 0.00000 171 1.9165 0.00000 172 1.9165 0.00000 173 2.3926 0.00000 174 2.3926 0.00000 175 2.7067 0.00000 176 2.7067 0.00000 177 2.8226 0.00000 178 2.8226 0.00000 179 3.0469 0.00000 180 3.0469 0.00000 181 3.1461 0.00000 182 3.1461 0.00000 183 3.2173 0.00000 184 3.2173 0.00000 185 3.4502 0.00000 186 3.4502 0.00000 187 3.5836 0.00000 188 3.5836 0.00000 189 3.7410 0.00000 190 3.7410 0.00000 191 3.8861 0.00000 192 3.8861 0.00000 193 4.1973 0.00000 194 4.1973 0.00000 195 4.2944 0.00000 196 4.2944 0.00000 197 4.3308 0.00000 198 4.3308 0.00000 199 4.4515 0.00000 200 4.4515 0.00000 201 4.6484 0.00000 202 4.6486 0.00000 203 4.7906 0.00000 204 4.7906 0.00000 205 4.8819 0.00000 206 4.8819 0.00000 207 5.0032 0.00000 208 5.0033 0.00000 209 5.0688 0.00000 210 5.0689 0.00000 211 5.2616 0.00000 212 5.2617 0.00000 213 5.4293 0.00000 214 5.4294 0.00000 215 5.5625 0.00000 216 5.5625 0.00000 217 5.6270 0.00000 218 5.6270 0.00000 219 5.7012 0.00000 220 5.7012 0.00000 221 5.7830 0.00000 222 5.7830 0.00000 223 5.8923 0.00000 224 5.8924 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3147 2.00000 2 -28.3131 2.00000 3 -26.3768 2.00000 4 -26.3751 2.00000 5 -25.6375 2.00000 6 -25.6234 2.00000 7 -25.3902 2.00000 8 -25.3752 2.00000 9 -25.0945 2.00000 10 -25.0927 2.00000 11 -25.0101 2.00000 12 -24.9674 2.00000 13 -24.5448 2.00000 14 -24.5397 2.00000 15 -24.4434 2.00000 16 -24.4426 2.00000 17 -24.2115 2.00000 18 -24.2108 2.00000 19 -24.0406 2.00000 20 -23.9952 2.00000 21 -23.9339 2.00000 22 -23.8690 2.00000 23 -23.4798 2.00000 24 -23.4777 2.00000 25 -23.0914 2.00000 26 -23.0779 2.00000 27 -22.1703 2.00000 28 -22.1665 2.00000 29 -21.8531 2.00000 30 -21.8365 2.00000 31 -21.5437 2.00000 32 -21.5087 2.00000 33 -21.1721 2.00000 34 -21.1095 2.00000 35 -20.3543 2.00000 36 -20.3421 2.00000 37 -20.3003 2.00000 38 -20.2869 2.00000 39 -20.0950 2.00000 40 -20.0510 2.00000 41 -14.5491 2.00000 42 -14.5219 2.00000 43 -14.2312 2.00000 44 -14.2229 2.00000 45 -13.5169 2.00000 46 -13.4270 2.00000 47 -13.3533 2.00000 48 -13.3176 2.00000 49 -13.1001 2.00000 50 -13.0626 2.00000 51 -12.8537 2.00000 52 -12.8129 2.00000 53 -12.5216 2.00000 54 -12.3902 2.00000 55 -11.7180 2.00000 56 -11.6209 2.00000 57 -11.5505 2.00000 58 -11.4959 2.00000 59 -11.4559 2.00000 60 -11.3261 2.00000 61 -11.2253 2.00000 62 -11.1809 2.00000 63 -11.0395 2.00000 64 -11.0079 2.00000 65 -10.8187 2.00000 66 -10.7336 2.00000 67 -10.7099 2.00000 68 -10.6070 2.00000 69 -10.5624 2.00000 70 -10.4678 2.00000 71 -10.0694 2.00000 72 -10.0563 2.00000 73 -9.9806 2.00000 74 -9.9400 2.00000 75 -9.8926 2.00000 76 -9.8882 2.00000 77 -9.8347 2.00000 78 -9.7389 2.00000 79 -9.6767 2.00000 80 -9.5940 2.00000 81 -9.5501 2.00000 82 -9.5198 2.00000 83 -9.3997 2.00000 84 -9.3324 2.00000 85 -9.0120 2.00000 86 -9.0035 2.00000 87 -8.6084 2.00000 88 -8.5312 2.00000 89 -8.4412 2.00000 90 -8.4304 2.00000 91 -8.4171 2.00000 92 -8.3591 2.00000 93 -8.2237 2.00000 94 -8.1819 2.00000 95 -8.1416 2.00000 96 -8.0706 2.00000 97 -8.0185 2.00000 98 -8.0023 2.00000 99 -7.9638 2.00000 100 -7.9090 2.00000 101 -7.8261 2.00000 102 -7.7915 2.00000 103 -7.7344 2.00000 104 -7.7130 2.00000 105 -7.6604 2.00000 106 -7.6539 2.00000 107 -7.5855 2.00000 108 -7.5842 2.00000 109 -7.5586 2.00000 110 -7.5403 2.00000 111 -7.4843 2.00000 112 -7.4738 2.00000 113 -7.4047 2.00000 114 -7.3875 2.00000 115 -7.1131 2.00000 116 -7.0539 2.00000 117 -6.8852 2.00000 118 -6.7953 2.00000 119 -6.7167 2.00000 120 -6.6899 2.00000 121 -6.6585 2.00000 122 -6.5468 2.00000 123 -6.4399 2.00000 124 -6.2732 2.00000 125 -6.2056 2.00000 126 -6.1755 2.00000 127 -6.1411 2.00000 128 -6.1040 2.00000 129 -5.9409 2.00000 130 -5.9310 2.00000 131 -5.8985 2.00000 132 -5.8938 2.00000 133 -5.6050 2.00000 134 -5.4843 2.00000 135 -5.2091 2.00000 136 -5.1890 2.00000 137 -4.9669 2.00000 138 -4.9554 2.00000 139 -4.8136 2.00000 140 -4.8028 2.00000 141 -4.4912 2.00000 142 -4.4534 2.00000 143 -4.3764 2.00000 144 -4.3101 2.00000 145 -4.2232 2.00000 146 -4.2088 2.00000 147 -3.9434 2.00000 148 -3.9203 2.00000 149 -3.8083 2.00000 150 -3.7677 2.00000 151 -3.7273 2.00000 152 -3.6903 2.00000 153 -3.3836 2.00000 154 -3.3723 2.00000 155 -2.4797 2.00000 156 -2.4212 2.00000 157 -2.1877 2.00000 158 -2.1410 2.00000 159 -1.9305 1.92452 160 -1.9258 1.89984 161 -1.1903 0.00000 162 -1.1857 0.00000 163 -0.2213 0.00000 164 -0.0205 0.00000 165 0.7425 0.00000 166 0.8886 0.00000 167 1.2320 0.00000 168 1.6345 0.00000 169 1.7187 0.00000 170 1.7483 0.00000 171 1.9325 0.00000 172 1.9744 0.00000 173 2.4606 0.00000 174 2.5308 0.00000 175 2.5702 0.00000 176 2.7322 0.00000 177 2.7893 0.00000 178 2.8228 0.00000 179 2.9563 0.00000 180 2.9635 0.00000 181 3.2073 0.00000 182 3.2295 0.00000 183 3.2398 0.00000 184 3.3113 0.00000 185 3.3783 0.00000 186 3.4034 0.00000 187 3.5518 0.00000 188 3.5574 0.00000 189 3.6507 0.00000 190 3.7350 0.00000 191 3.8594 0.00000 192 3.8732 0.00000 193 3.9844 0.00000 194 4.1079 0.00000 195 4.2332 0.00000 196 4.2922 0.00000 197 4.3623 0.00000 198 4.4155 0.00000 199 4.4741 0.00000 200 4.5129 0.00000 201 4.6928 0.00000 202 4.7530 0.00000 203 4.8419 0.00000 204 4.8555 0.00000 205 4.9310 0.00000 206 4.9821 0.00000 207 5.0525 0.00000 208 5.0998 0.00000 209 5.2040 0.00000 210 5.2120 0.00000 211 5.3006 0.00000 212 5.3728 0.00000 213 5.4473 0.00000 214 5.4830 0.00000 215 5.5307 0.00000 216 5.5755 0.00000 217 5.6200 0.00000 218 5.6296 0.00000 219 5.6803 0.00000 220 5.7421 0.00000 221 5.7555 0.00000 222 5.8531 0.00000 223 5.8636 0.00000 224 5.9707 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.681 30.950 -0.000 0.011 -0.008 0.000 0.024 -0.017 -0.000 -0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.355 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.353 -0.000 0.000 10.354 0.001 -0.001 14.570 0.002 -0.001 0.006 0.024 0.001 10.355 0.001 0.002 14.572 0.002 -0.004 -0.017 -0.001 0.001 10.353 -0.001 0.002 14.569 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.906 -0.042 -0.003 -0.038 0.026 -0.000 0.005 -0.004 0.008 0.006 -0.008 -0.014 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 0.000 0.002 0.002 -0.000 -0.007 -0.038 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 0.000 -0.001 -0.008 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.008 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.007 -0.010 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289446 Edisp (eV): -5.16945 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78370.29040 78338.74903-84953.68435 -214.64474 623.31019 98.89435 Hartree 83126.12041 83303.87354-77397.81058 -77.28614 292.53455 79.49565 E(xc) -1469.25879 -1470.58242 -1472.33708 -0.74791 1.72584 0.13368 Local ************************158020.43687 256.80768 -832.97238 -179.67545 n-local -844.00408 -838.28284 -852.44669 -1.87139 2.57726 0.70168 augment 205.22152 212.73656 217.83993 2.24816 -5.44947 0.23717 Kinetic 6040.93231 6135.63855 6227.35498 34.80222 -80.72180 1.94726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69828 -6.85892 -5.85680 0.03286 0.16096 -0.02534 ------------------------------------------------------------------------------------- Total 1.42665 -3.64345 -3.76508 -0.65926 1.16514 1.70901 in kB 1.23149 -3.14504 -3.25002 -0.56907 1.00576 1.47522 external pressure = -1.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.459E+01 -.317E+01 0.148E+03 -.368E+01 0.313E+01 -.149E+03 -.925E+00 0.743E-01 0.130E+01 -.596E-04 -.396E-03 0.253E-02 0.459E+01 -.317E+01 0.148E+03 -.368E+01 0.313E+01 -.149E+03 -.925E+00 0.743E-01 0.130E+01 -.173E-03 0.160E-03 0.260E-02 0.283E+01 -.497E+01 -.277E+03 -.295E+01 0.425E+01 0.276E+03 0.162E+00 0.802E+00 0.120E+01 0.646E-03 -.118E-03 0.121E-02 0.283E+01 -.497E+01 -.277E+03 -.295E+01 0.425E+01 0.276E+03 0.162E+00 0.802E+00 0.120E+01 0.645E-03 -.107E-03 0.121E-02 0.896E+00 -.980E+01 -.280E+03 -.128E+01 0.118E+02 0.276E+03 0.435E+00 -.208E+01 0.496E+01 -.988E-04 -.883E-03 0.171E-02 0.245E+01 0.555E+01 0.989E+03 -.395E+01 -.788E+01 -.996E+03 0.154E+01 0.240E+01 0.621E+01 -.341E-02 -.284E-02 0.860E-02 0.896E+00 -.980E+01 -.280E+03 -.128E+01 0.118E+02 0.276E+03 0.435E+00 -.208E+01 0.496E+01 -.829E-04 -.803E-03 0.181E-02 0.245E+01 0.556E+01 0.989E+03 -.395E+01 -.788E+01 -.996E+03 0.154E+01 0.240E+01 0.621E+01 -.246E-02 -.284E-02 0.559E-02 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.352E+02 0.215E+02 0.933E+01 0.247E-02 -.143E-02 0.247E-02 0.206E+03 -.168E+03 0.109E+04 -.237E+03 0.199E+03 -.111E+04 0.312E+02 -.302E+02 0.140E+02 0.589E-02 -.677E-02 0.300E-02 -.183E+03 0.110E+03 -.190E+03 0.218E+03 -.131E+03 0.180E+03 -.352E+02 0.215E+02 0.933E+01 0.248E-02 -.144E-02 0.233E-02 0.206E+03 -.168E+03 0.109E+04 -.237E+03 0.199E+03 -.111E+04 0.312E+02 -.302E+02 0.140E+02 0.565E-02 -.529E-02 0.191E-02 -.230E+02 -.867E+02 -.836E+03 0.255E+02 0.977E+02 0.870E+03 -.263E+01 -.110E+02 -.332E+02 0.195E-03 0.171E-02 0.349E-02 -.234E+00 0.217E+03 0.128E+04 -.855E-02 -.256E+03 -.131E+04 0.246E+00 0.384E+02 0.377E+02 -.710E-04 0.511E-02 0.232E-02 -.230E+02 -.867E+02 -.836E+03 0.255E+02 0.977E+02 0.870E+03 -.263E+01 -.110E+02 -.332E+02 0.200E-03 0.176E-02 0.351E-02 -.236E+00 0.217E+03 0.128E+04 -.855E-02 -.256E+03 -.131E+04 0.246E+00 0.384E+02 0.377E+02 0.151E-02 0.797E-02 0.648E-02 -.182E+01 -.196E+03 0.674E+02 0.195E+01 0.234E+03 -.999E+02 -.184E+00 -.384E+02 0.324E+02 -.114E-02 0.164E-02 0.167E-02 0.540E+02 0.114E+03 0.500E+03 -.600E+02 -.128E+03 -.470E+03 0.600E+01 0.141E+02 -.301E+02 0.432E-03 0.125E-02 0.498E-02 -.182E+01 -.196E+03 0.674E+02 0.195E+01 0.234E+03 -.999E+02 -.184E+00 -.384E+02 0.324E+02 -.109E-02 0.186E-02 0.173E-02 0.540E+02 0.114E+03 0.500E+03 -.600E+02 -.128E+03 -.470E+03 0.600E+01 0.141E+02 -.301E+02 0.134E-02 0.272E-02 0.271E-02 0.176E+03 0.139E+03 -.237E+03 -.209E+03 -.166E+03 0.231E+03 0.325E+02 0.267E+02 0.571E+01 -.230E-02 -.168E-02 0.430E-02 -.248E+03 -.910E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.357E+02 -.181E+02 0.599E+01 -.810E-02 -.290E-02 0.254E-02 0.176E+03 0.139E+03 -.237E+03 -.209E+03 -.166E+03 0.231E+03 0.325E+02 0.267E+02 0.571E+01 -.228E-02 -.167E-02 0.446E-02 -.248E+03 -.910E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.357E+02 -.181E+02 0.599E+01 -.835E-02 -.361E-02 0.285E-02 -.242E+02 -.234E+02 0.236E+03 0.167E+02 0.244E+02 -.275E+03 0.748E+01 -.886E+00 0.391E+02 -.838E-04 -.471E-03 0.673E-02 0.288E+02 0.357E+02 0.571E+03 -.223E+02 -.454E+02 -.544E+03 -.651E+01 0.972E+01 -.272E+02 0.361E-03 -.939E-03 0.687E-02 -.242E+02 -.234E+02 0.236E+03 0.167E+02 0.244E+02 -.275E+03 0.748E+01 -.886E+00 0.391E+02 0.542E-04 0.126E-03 0.646E-02 0.288E+02 0.357E+02 0.571E+03 -.223E+02 -.454E+02 -.544E+03 -.651E+01 0.972E+01 -.272E+02 -.876E-03 0.191E-02 0.737E-02 -.271E+02 0.356E+02 0.647E+02 0.650E+02 -.539E+02 -.557E+02 -.378E+02 0.183E+02 -.902E+01 -.105E-02 0.947E-04 0.580E-02 0.542E+02 -.552E+02 0.791E+03 -.804E+02 0.681E+02 -.784E+03 0.262E+02 -.129E+02 -.714E+01 0.110E-02 0.265E-02 0.587E-02 -.271E+02 0.356E+02 0.647E+02 0.650E+02 -.539E+02 -.557E+02 -.378E+02 0.183E+02 -.902E+01 -.101E-02 -.391E-03 0.584E-02 0.542E+02 -.552E+02 0.791E+03 -.804E+02 0.681E+02 -.784E+03 0.262E+02 -.129E+02 -.714E+01 -.166E-03 -.175E-02 0.617E-02 0.378E+02 -.196E+02 0.199E+03 -.565E+02 0.379E+02 -.172E+03 0.188E+02 -.183E+02 -.276E+02 -.156E-02 -.815E-03 0.680E-02 -.484E+02 -.951E+01 0.493E+03 0.337E+02 -.639E+01 -.469E+03 0.148E+02 0.160E+02 -.243E+02 0.289E-03 -.148E-02 0.963E-02 0.378E+02 -.196E+02 0.199E+03 -.565E+02 0.379E+02 -.172E+03 0.188E+02 -.183E+02 -.276E+02 -.163E-02 -.465E-03 0.857E-02 -.484E+02 -.951E+01 0.493E+03 0.337E+02 -.639E+01 -.469E+03 0.148E+02 0.160E+02 -.243E+02 -.983E-03 -.137E-02 0.774E-02 0.893E+01 0.351E+01 -.744E+03 -.266E+02 -.183E+01 0.772E+03 0.176E+02 -.172E+01 -.272E+02 0.646E-04 0.510E-03 0.740E-03 0.593E+01 -.545E+00 -.107E+04 -.218E+02 0.230E+02 0.110E+04 0.160E+02 -.223E+02 -.258E+02 0.124E-02 -.540E-03 0.303E-02 0.893E+01 0.351E+01 -.744E+03 -.266E+02 -.183E+01 0.772E+03 0.176E+02 -.172E+01 -.272E+02 0.632E-04 0.545E-03 0.722E-03 0.593E+01 -.545E+00 -.107E+04 -.218E+02 0.230E+02 0.110E+04 0.160E+02 -.223E+02 -.258E+02 0.124E-02 -.531E-03 0.305E-02 0.750E+00 -.631E+01 -.801E+03 0.132E+02 0.870E+01 0.829E+03 -.139E+02 -.237E+01 -.285E+02 -.125E-03 0.580E-03 0.235E-02 -.295E+02 0.130E+02 -.105E+04 0.663E+02 -.300E+01 0.106E+04 -.368E+02 -.990E+01 -.536E+01 -.968E-03 0.788E-03 0.286E-02 0.750E+00 -.631E+01 -.801E+03 0.132E+02 0.870E+01 0.829E+03 -.139E+02 -.237E+01 -.285E+02 -.127E-03 0.534E-03 0.236E-02 -.295E+02 0.130E+02 -.105E+04 0.663E+02 -.300E+01 0.106E+04 -.368E+02 -.990E+01 -.536E+01 -.966E-03 0.781E-03 0.284E-02 -.464E+01 -.442E+02 -.108E+04 0.118E+02 0.567E+02 0.104E+04 -.712E+01 -.125E+02 0.390E+02 0.291E-02 -.109E-02 0.369E-02 0.892E+01 -.424E+00 -.445E+03 -.102E+02 0.535E+01 0.473E+03 0.121E+01 -.491E+01 -.284E+02 -.169E-03 0.103E-02 0.151E-02 -.464E+01 -.442E+02 -.108E+04 0.118E+02 0.567E+02 0.104E+04 -.712E+01 -.125E+02 0.390E+02 0.291E-02 -.110E-02 0.370E-02 0.892E+01 -.424E+00 -.445E+03 -.102E+02 0.535E+01 0.473E+03 0.121E+01 -.491E+01 -.284E+02 -.161E-03 0.986E-03 0.142E-02 0.129E+02 -.463E+02 -.265E+02 -.153E+02 0.518E+02 0.321E+02 0.242E+01 -.554E+01 -.555E+01 -.302E-04 0.210E-03 0.127E-02 0.249E+01 0.183E+02 0.172E+03 -.569E+00 -.215E+02 -.177E+03 -.193E+01 0.318E+01 0.501E+01 0.151E-03 -.887E-04 0.114E-02 0.129E+02 -.463E+02 -.265E+02 -.153E+02 0.518E+02 0.321E+02 0.242E+01 -.554E+01 -.555E+01 -.205E-04 0.252E-03 0.123E-02 0.249E+01 0.183E+02 0.172E+03 -.569E+00 -.215E+02 -.177E+03 -.193E+01 0.318E+01 0.501E+01 -.382E-03 0.595E-03 0.151E-02 -.452E+02 0.344E+02 -.239E+01 0.506E+02 -.393E+02 0.590E+01 -.542E+01 0.499E+01 -.350E+01 0.285E-03 -.200E-03 0.122E-02 0.371E+02 -.207E+02 0.126E+03 -.419E+02 0.255E+02 -.128E+03 0.485E+01 -.482E+01 0.190E+01 -.297E-03 0.302E-03 0.115E-02 -.452E+02 0.344E+02 -.239E+01 0.506E+02 -.393E+02 0.590E+01 -.542E+01 0.499E+01 -.350E+01 0.307E-03 -.112E-03 0.121E-02 0.371E+02 -.207E+02 0.126E+03 -.419E+02 0.255E+02 -.128E+03 0.485E+01 -.482E+01 0.190E+01 -.381E-03 0.810E-03 0.890E-03 0.612E+02 0.345E+02 0.586E+02 -.679E+02 -.383E+02 -.622E+02 0.654E+01 0.377E+01 0.366E+01 0.533E-03 0.436E-03 0.149E-02 -.367E+02 -.187E+02 0.115E+03 0.430E+02 0.220E+02 -.114E+03 -.631E+01 -.328E+01 -.849E+00 0.432E-03 0.578E-03 0.792E-03 0.612E+02 0.345E+02 0.586E+02 -.679E+02 -.383E+02 -.622E+02 0.654E+01 0.377E+01 0.366E+01 0.553E-03 0.326E-03 0.149E-02 -.367E+02 -.187E+02 0.115E+03 0.430E+02 0.220E+02 -.114E+03 -.631E+01 -.328E+01 -.849E+00 0.213E-03 0.593E-04 0.107E-02 0.266E+02 -.612E+02 -.996E+01 -.291E+02 0.688E+02 0.123E+02 0.237E+01 -.760E+01 -.237E+01 0.116E-03 -.675E-03 0.677E-03 -.119E+02 0.295E+02 0.196E+03 0.128E+02 -.356E+02 -.200E+03 -.892E+00 0.606E+01 0.467E+01 -.153E-03 0.142E-02 0.812E-03 0.266E+02 -.612E+02 -.996E+01 -.291E+02 0.688E+02 0.123E+02 0.237E+01 -.760E+01 -.237E+01 0.127E-03 -.729E-03 0.728E-03 -.119E+02 0.295E+02 0.196E+03 0.128E+02 -.356E+02 -.200E+03 -.892E+00 0.606E+01 0.467E+01 -.436E-03 0.389E-03 0.822E-03 -.665E+02 -.471E+00 0.626E+02 0.740E+02 -.299E+00 -.644E+02 -.748E+01 0.804E+00 0.191E+01 -.135E-03 -.133E-03 0.119E-02 -.208E+01 -.270E+01 0.156E+03 -.748E+00 0.317E+01 -.161E+03 0.284E+01 -.457E+00 0.452E+01 0.503E-03 -.478E-03 0.217E-02 -.665E+02 -.471E+00 0.626E+02 0.740E+02 -.299E+00 -.644E+02 -.748E+01 0.804E+00 0.191E+01 -.815E-04 -.684E-04 0.150E-02 -.208E+01 -.270E+01 0.156E+03 -.748E+00 0.317E+01 -.161E+03 0.284E+01 -.457E+00 0.452E+01 -.448E-04 -.373E-03 0.149E-02 0.326E+02 0.380E+02 0.820E+02 -.354E+02 -.428E+02 -.861E+02 0.278E+01 0.481E+01 0.401E+01 -.146E-03 -.427E-03 0.655E-03 -.600E+02 -.410E+02 0.106E+03 0.666E+02 0.454E+02 -.107E+03 -.665E+01 -.437E+01 0.123E+01 0.240E-03 0.187E-04 0.147E-02 0.326E+02 0.380E+02 0.820E+02 -.354E+02 -.428E+02 -.861E+02 0.278E+01 0.481E+01 0.401E+01 -.204E-03 -.506E-03 0.102E-02 -.600E+02 -.410E+02 0.106E+03 0.666E+02 0.454E+02 -.107E+03 -.665E+01 -.437E+01 0.123E+01 0.248E-03 -.901E-05 0.125E-02 0.451E+01 -.162E+02 -.479E+02 -.572E+01 0.201E+02 0.429E+02 0.122E+01 -.393E+01 0.507E+01 0.139E-03 -.236E-03 0.516E-03 0.163E+02 0.706E+02 -.160E+03 -.173E+02 -.785E+02 0.158E+03 0.107E+01 0.778E+01 0.136E+01 0.262E-03 0.156E-02 0.759E-03 0.451E+01 -.162E+02 -.479E+02 -.572E+01 0.201E+02 0.429E+02 0.122E+01 -.393E+01 0.507E+01 0.139E-03 -.227E-03 0.506E-03 0.163E+02 0.706E+02 -.160E+03 -.173E+02 -.785E+02 0.158E+03 0.107E+01 0.778E+01 0.136E+01 0.261E-03 0.156E-02 0.763E-03 -.505E+02 0.174E+02 -.945E+02 0.567E+02 -.214E+02 0.927E+02 -.619E+01 0.398E+01 0.183E+01 -.518E-03 0.258E-03 0.313E-03 -.496E+02 -.115E+02 -.138E+03 0.554E+02 0.132E+02 0.134E+03 -.589E+01 -.166E+01 0.375E+01 -.895E-03 -.311E-03 0.108E-02 -.505E+02 0.174E+02 -.945E+02 0.567E+02 -.214E+02 0.927E+02 -.619E+01 0.398E+01 0.183E+01 -.517E-03 0.267E-03 0.311E-03 -.496E+02 -.115E+02 -.138E+03 0.554E+02 0.132E+02 0.134E+03 -.589E+01 -.166E+01 0.375E+01 -.894E-03 -.308E-03 0.108E-02 0.385E+02 0.189E+02 -.115E+03 -.437E+02 -.229E+02 0.114E+03 0.524E+01 0.407E+01 0.126E+01 -.928E-03 -.755E-03 0.414E-04 0.703E+02 -.242E+02 -.218E+03 -.775E+02 0.267E+02 0.222E+03 0.712E+01 -.245E+01 -.368E+01 -.271E-04 -.118E-03 0.583E-03 0.385E+02 0.189E+02 -.115E+03 -.437E+02 -.229E+02 0.114E+03 0.524E+01 0.407E+01 0.126E+01 -.928E-03 -.763E-03 0.423E-04 0.703E+02 -.242E+02 -.218E+03 -.775E+02 0.267E+02 0.222E+03 0.712E+01 -.245E+01 -.368E+01 -.272E-04 -.118E-03 0.581E-03 -.143E+01 -.232E+02 -.481E+02 0.241E+01 0.275E+02 0.424E+02 -.921E+00 -.437E+01 0.576E+01 0.151E-03 0.952E-03 -.837E-03 0.765E+01 0.499E+02 -.130E+03 -.949E+01 -.560E+02 0.125E+03 0.178E+01 0.598E+01 0.409E+01 -.172E-03 0.540E-04 0.401E-03 -.143E+01 -.232E+02 -.481E+02 0.241E+01 0.275E+02 0.424E+02 -.921E+00 -.437E+01 0.576E+01 0.152E-03 0.943E-03 -.828E-03 0.765E+01 0.499E+02 -.130E+03 -.949E+01 -.560E+02 0.125E+03 0.178E+01 0.598E+01 0.409E+01 -.172E-03 0.554E-04 0.397E-03 0.706E+02 -.196E+02 -.227E+03 -.775E+02 0.213E+02 0.232E+03 0.690E+01 -.169E+01 -.436E+01 0.576E-03 -.199E-03 0.564E-03 0.365E+02 0.162E+01 -.502E-01 -.426E+02 -.208E+01 -.488E+01 0.620E+01 0.476E+00 0.499E+01 -.364E-03 -.860E-04 0.282E-04 0.706E+02 -.196E+02 -.227E+03 -.775E+02 0.213E+02 0.232E+03 0.690E+01 -.169E+01 -.436E+01 0.576E-03 -.200E-03 0.564E-03 0.365E+02 0.162E+01 -.501E-01 -.426E+02 -.208E+01 -.488E+01 0.620E+01 0.476E+00 0.499E+01 -.361E-03 -.978E-04 0.808E-05 -.578E+02 0.306E+02 -.235E+03 0.635E+02 -.341E+02 0.240E+03 -.569E+01 0.353E+01 -.496E+01 -.352E-03 0.347E-03 0.204E-03 -.325E+02 0.139E+02 -.166E+02 0.387E+02 -.158E+02 0.130E+02 -.631E+01 0.189E+01 0.357E+01 0.441E-03 -.121E-03 0.828E-04 -.578E+02 0.306E+02 -.235E+03 0.635E+02 -.341E+02 0.240E+03 -.569E+01 0.353E+01 -.496E+01 -.352E-03 0.348E-03 0.204E-03 -.325E+02 0.139E+02 -.166E+02 0.387E+02 -.158E+02 0.130E+02 -.631E+01 0.189E+01 0.357E+01 0.441E-03 -.113E-03 0.105E-03 ----------------------------------------------------------------------------------------------- 0.100E+02 0.529E+02 0.873E+02 0.398E-12 0.480E-13 -.641E-12 -.100E+02 -.529E+02 -.875E+02 -.978E-02 -.468E-02 0.224E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08265 -0.10232 15.10752 0.009890 0.040511 -0.067190 3.52259 4.84797 15.10752 0.009890 0.040511 -0.067190 6.83411 9.10085 21.19282 0.052299 0.065985 0.015116 3.22888 4.15056 21.19282 0.052299 0.065985 0.015116 3.15025 8.11600 18.85469 0.053115 -0.140344 0.051433 3.86316 1.66506 12.57229 0.038933 0.075261 0.119509 6.75548 3.16571 18.85469 0.053115 -0.140344 0.051433 0.25793 6.61536 12.57229 0.038933 0.075261 0.119509 0.77888 2.34222 18.67131 -0.019063 -0.014671 -0.011008 6.43271 7.65434 12.38209 0.033377 -0.004323 -0.018393 4.38412 7.29252 18.67131 -0.019063 -0.014671 -0.011008 2.82747 2.70405 12.38209 0.033377 -0.004323 -0.018393 3.20121 8.69121 20.28871 -0.103768 0.079233 0.126713 3.85401 0.61975 11.58087 -0.001234 -0.063721 -0.104701 6.80645 3.74092 20.28871 -0.103768 0.079233 0.126713 0.24877 5.57004 11.58087 -0.001234 -0.063721 -0.104701 3.09413 9.21670 17.91906 -0.048507 0.012116 -0.040823 3.60979 1.02037 13.98145 0.076350 0.035867 0.026664 6.69936 4.26640 17.91906 -0.048507 0.012116 -0.040823 0.00456 5.97066 13.98145 0.076350 0.035867 0.026664 1.97051 7.20272 18.80977 0.014995 0.005934 -0.024895 5.21728 2.33585 12.69158 -0.114190 -0.018282 -0.044372 5.57575 2.25242 18.80977 0.014995 0.005934 -0.024895 1.61205 7.28615 12.69158 -0.114190 -0.018282 -0.044372 1.37021 0.75578 16.35299 -0.011924 0.098923 0.074792 5.39749 8.95211 14.32573 -0.013905 0.002309 0.035086 4.97544 5.70607 16.35299 -0.011924 0.098923 0.074792 1.79226 4.00182 14.32573 -0.013905 0.002309 0.035086 2.22343 4.92659 16.89988 0.066670 0.001867 0.076087 4.85125 4.82153 13.64221 -0.015830 -0.024510 0.004067 5.82866 -0.02370 16.89988 0.066670 0.001867 0.076087 1.24602 9.77183 13.64221 -0.015830 -0.024510 0.004067 0.54498 7.85534 15.77568 0.142820 -0.074470 -0.025532 6.63655 1.93343 14.73045 0.031836 0.046138 0.048336 4.15021 2.90505 15.77568 0.142820 -0.074470 -0.025532 3.03132 6.88373 14.73045 0.031836 0.046138 0.048336 1.14031 0.60859 20.56347 -0.021915 -0.065919 0.024616 1.22887 7.94782 21.93278 0.138056 0.061785 -0.035376 4.74555 5.55889 20.56347 -0.021915 -0.065919 0.024616 4.83411 2.99752 21.93278 0.138056 0.061785 -0.035376 1.58993 5.36276 20.75744 0.056450 0.017508 0.007566 1.96400 2.70901 22.13351 0.068627 0.066760 0.001525 5.19516 0.41246 20.75744 0.056450 0.017508 0.007566 5.56924 7.65930 22.13351 0.068627 0.066760 0.001525 3.31030 5.15640 23.11529 0.046716 0.021335 -0.015514 3.21098 3.13158 19.47457 -0.033279 0.024873 -0.061260 6.91553 0.20610 23.11529 0.046716 0.021335 -0.015514 6.81622 8.08187 19.47457 -0.033279 0.024873 -0.061260 1.09067 1.40094 17.03216 0.044882 -0.075474 -0.044640 5.72170 8.43489 13.49618 -0.004059 -0.022421 -0.031993 4.69591 6.35124 17.03216 0.044882 -0.075474 -0.044640 2.11646 3.48460 13.49618 -0.004059 -0.022421 -0.031993 2.01384 0.16544 16.79681 -0.041002 0.030991 -0.013044 4.71647 9.63930 14.04325 -0.002947 0.003634 0.027928 5.61907 5.11573 16.79681 -0.041002 0.030991 -0.013044 1.11124 4.68900 14.04325 -0.002947 0.003634 0.027928 1.44778 4.50965 16.48062 -0.136665 -0.029884 -0.034357 5.74264 5.26701 13.75661 -0.032672 -0.014161 -0.015992 5.05301 9.45994 16.48062 -0.136665 -0.029884 -0.034357 2.13741 0.31672 13.75661 -0.032672 -0.014161 -0.015992 1.92468 5.81700 17.16879 -0.044156 0.012281 -0.056129 4.98155 4.03538 13.05059 0.008141 -0.026065 0.027113 5.52991 0.86670 17.16879 -0.044156 0.012281 -0.056129 1.37632 8.98567 13.05059 0.008141 -0.026065 0.027113 1.49951 7.75034 15.52577 -0.071550 0.058450 0.062940 6.07705 2.03970 13.84506 0.003787 -0.003134 -0.005794 5.10475 2.80005 15.52577 -0.071550 0.058450 0.062940 2.47181 6.98999 13.84506 0.003787 -0.003134 -0.005794 0.15092 7.14239 15.16716 -0.028961 -0.038716 -0.040189 0.23682 2.46810 14.57168 -0.041487 -0.040190 0.013471 3.75615 2.19210 15.16716 -0.028961 -0.038716 -0.040189 3.84206 7.41840 14.57168 -0.041487 -0.040190 0.013471 0.95749 1.22173 19.76624 0.002015 -0.035703 0.024784 1.10392 6.98632 21.75286 0.032767 -0.010033 -0.036239 4.56273 6.17203 19.76624 0.002015 -0.035703 0.024784 4.70916 2.03602 21.75286 0.032767 -0.010033 -0.036239 1.95064 0.08645 20.31297 -0.034329 -0.028103 0.057825 2.05130 8.16701 21.39463 -0.105535 -0.034204 -0.006328 5.55588 5.03674 20.31297 -0.034329 -0.028103 0.057825 5.65653 3.21671 21.39463 -0.105535 -0.034204 -0.006328 0.80356 4.75451 20.54941 0.038759 0.070876 -0.055701 1.13193 2.98770 22.55042 -0.041373 0.017009 0.013640 4.40880 -0.19579 20.54941 0.038759 0.070876 -0.055701 4.73716 7.93799 22.55042 -0.041373 0.017009 0.013640 1.70928 5.95963 19.95783 0.074731 -0.014570 0.030796 1.70548 1.91348 21.58720 -0.046398 -0.090824 -0.136589 5.31452 1.00933 19.95783 0.074731 -0.014570 0.030796 5.31071 6.86377 21.58720 -0.046398 -0.090824 -0.136589 2.51222 5.33808 23.64410 0.027423 0.023729 -0.012885 2.44891 3.07033 18.85036 0.072697 0.035683 0.089486 6.11746 0.38778 23.64410 0.027423 0.023729 -0.012885 6.05414 8.02063 18.85036 0.072697 0.035683 0.089486 0.35218 -0.20718 23.71793 -0.043467 -0.049202 -0.032856 0.44330 7.83115 18.99570 -0.077116 0.009867 0.012305 3.95741 4.74312 23.71793 -0.043467 -0.049202 -0.032856 4.04854 2.88086 18.99570 -0.077116 0.009867 0.012305 ----------------------------------------------------------------------------------- total drift: -0.008107 0.000528 0.010087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4398430415 eV energy without entropy= -504.4211216139 energy(sigma->0) = -504.43048233 d Force = 0.3687260E-02[-0.130E-02, 0.867E-02] d Energy = 0.3599621E-02 0.876E-04 d Force =-0.2311549E+02[-0.230E+02,-0.232E+02] d Ewald =-0.2311547E+02-0.113E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1560271E-02 (-0.4236080E+00) number of electron 319.9999984 magnetization augmentation part 24.2742062 magnetization free energy = -0.499268830858E+03 energy without entropy= -0.499249831585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7685057E-02 (-0.8347852E-02) number of electron 319.9999984 magnetization augmentation part 24.2848106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 0.9721 free energy = -0.499276515915E+03 energy without entropy= -0.499259665183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2183391E-02 (-0.2982656E-03) number of electron 319.9999984 magnetization augmentation part 24.2508169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.0862 0.3017 free energy = -0.499278699307E+03 energy without entropy= -0.499257159025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2615488E-02 (-0.2925805E-03) number of electron 319.9999984 magnetization augmentation part 24.2845752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 2.0973 0.9605 0.2076 free energy = -0.499276083819E+03 energy without entropy= -0.499259448242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2833292E-03 (-0.6402338E-03) number of electron 319.9999984 magnetization augmentation part 24.2755165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 2.2128 0.9630 0.1938 0.2323 free energy = -0.499276367148E+03 energy without entropy= -0.499258103317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4944354E-03 (-0.5244566E-03) number of electron 319.9999984 magnetization augmentation part 24.2753642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.2559 0.9488 0.9488 0.2142 0.1727 free energy = -0.499275872713E+03 energy without entropy= -0.499257205562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2688666E-04 (-0.2445956E-04) number of electron 319.9999984 magnetization augmentation part 24.2771038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 2.4218 1.1754 1.1754 0.7623 0.2116 0.1729 free energy = -0.499275845826E+03 energy without entropy= -0.499257483878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1030716E-05 (-0.3396924E-05) number of electron 319.9999984 magnetization augmentation part 24.2771038 magnetization free energy = -0.499275844795E+03 energy without entropy= -0.499257279340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4823 2 -41.4823 3 -44.6316 4 -44.6316 5 -99.8836 6 -96.0375 7 -99.8836 8 -96.0373 9 -79.6303 10 -75.7468 11 -79.6303 12 -75.7469 13 -79.8516 14 -75.3560 15 -79.8516 16 -75.3558 17 -79.2323 18 -76.1689 19 -79.2323 20 -76.1688 21 -79.6022 22 -75.9700 23 -79.6022 24 -75.9698 25 -78.3562 26 -77.0602 27 -78.3562 28 -77.0603 29 -78.7448 30 -76.4911 31 -78.7448 32 -76.4911 33 -77.4697 34 -77.3696 35 -77.4697 36 -77.3695 37 -80.5650 38 -80.6008 39 -80.5650 40 -80.6008 41 -80.5046 42 -80.8799 43 -80.5046 44 -80.8799 45 -81.7224 46 -79.8489 47 -81.7224 48 -79.8489 49 -42.2958 50 -39.6302 51 -42.2958 52 -39.6302 53 -42.0715 54 -40.1576 55 -42.0715 56 -40.1577 57 -42.4624 58 -39.7029 59 -42.4624 60 -39.7029 61 -42.5535 62 -39.7787 63 -42.5535 64 -39.7787 65 -41.1180 66 -39.5945 67 -41.1180 68 -39.5946 69 -40.3265 70 -41.1401 71 -40.3264 72 -41.1401 73 -43.2800 74 -44.1910 75 -43.2800 76 -44.1910 77 -43.9491 78 -43.7659 79 -43.9491 80 -43.7659 81 -43.4206 82 -44.9629 83 -43.4206 84 -44.9629 85 -43.6314 86 -43.9127 87 -43.6314 88 -43.9127 89 -45.5510 90 -43.2514 91 -45.5510 92 -43.2514 93 -45.4406 94 -43.0399 95 -45.4406 96 -43.0399 E-fermi : -1.8616 XC(G=0): -4.3469 alpha+bet : -3.1374 Fermi energy: -1.8616468027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3294 2.00000 2 -28.3137 2.00000 3 -26.3833 2.00000 4 -26.3758 2.00000 5 -25.6386 2.00000 6 -25.6069 2.00000 7 -25.3596 2.00000 8 -25.3436 2.00000 9 -25.2137 2.00000 10 -25.0576 2.00000 11 -24.9536 2.00000 12 -24.9499 2.00000 13 -24.5094 2.00000 14 -24.5089 2.00000 15 -24.4479 2.00000 16 -24.4281 2.00000 17 -24.1729 2.00000 18 -24.1532 2.00000 19 -24.1488 2.00000 20 -24.1227 2.00000 21 -23.9654 2.00000 22 -23.8694 2.00000 23 -23.4835 2.00000 24 -23.4696 2.00000 25 -23.1066 2.00000 26 -23.0905 2.00000 27 -22.1894 2.00000 28 -22.1805 2.00000 29 -21.8230 2.00000 30 -21.8226 2.00000 31 -21.6031 2.00000 32 -21.5134 2.00000 33 -21.1915 2.00000 34 -21.0976 2.00000 35 -20.3609 2.00000 36 -20.3197 2.00000 37 -20.2811 2.00000 38 -20.2503 2.00000 39 -20.1488 2.00000 40 -20.0580 2.00000 41 -14.6093 2.00000 42 -14.2491 2.00000 43 -14.2286 2.00000 44 -14.2191 2.00000 45 -13.6195 2.00000 46 -13.4538 2.00000 47 -13.3370 2.00000 48 -13.2666 2.00000 49 -13.1690 2.00000 50 -12.8583 2.00000 51 -12.8081 2.00000 52 -12.6880 2.00000 53 -12.5431 2.00000 54 -12.5299 2.00000 55 -11.8375 2.00000 56 -11.7077 2.00000 57 -11.6123 2.00000 58 -11.4885 2.00000 59 -11.3984 2.00000 60 -11.3820 2.00000 61 -11.3155 2.00000 62 -11.2978 2.00000 63 -11.2153 2.00000 64 -11.0200 2.00000 65 -10.8502 2.00000 66 -10.8109 2.00000 67 -10.5968 2.00000 68 -10.5944 2.00000 69 -10.4833 2.00000 70 -10.3676 2.00000 71 -10.1474 2.00000 72 -10.0843 2.00000 73 -10.0133 2.00000 74 -9.9581 2.00000 75 -9.9356 2.00000 76 -9.9213 2.00000 77 -9.8839 2.00000 78 -9.7402 2.00000 79 -9.6162 2.00000 80 -9.5982 2.00000 81 -9.5784 2.00000 82 -9.4382 2.00000 83 -9.4286 2.00000 84 -9.3768 2.00000 85 -9.1153 2.00000 86 -8.6836 2.00000 87 -8.6450 2.00000 88 -8.5118 2.00000 89 -8.5085 2.00000 90 -8.3821 2.00000 91 -8.3772 2.00000 92 -8.3153 2.00000 93 -8.2556 2.00000 94 -8.1974 2.00000 95 -8.1551 2.00000 96 -8.1539 2.00000 97 -8.0534 2.00000 98 -8.0214 2.00000 99 -7.9463 2.00000 100 -7.8460 2.00000 101 -7.8086 2.00000 102 -7.7676 2.00000 103 -7.7324 2.00000 104 -7.7138 2.00000 105 -7.6760 2.00000 106 -7.6708 2.00000 107 -7.6133 2.00000 108 -7.5896 2.00000 109 -7.5755 2.00000 110 -7.5522 2.00000 111 -7.5035 2.00000 112 -7.4965 2.00000 113 -7.4371 2.00000 114 -7.2430 2.00000 115 -7.1112 2.00000 116 -6.9637 2.00000 117 -6.8384 2.00000 118 -6.7988 2.00000 119 -6.7288 2.00000 120 -6.6874 2.00000 121 -6.6513 2.00000 122 -6.6420 2.00000 123 -6.5001 2.00000 124 -6.4145 2.00000 125 -6.2856 2.00000 126 -6.1240 2.00000 127 -6.0152 2.00000 128 -6.0132 2.00000 129 -5.9334 2.00000 130 -5.9192 2.00000 131 -5.8823 2.00000 132 -5.8126 2.00000 133 -5.5554 2.00000 134 -5.4932 2.00000 135 -5.2353 2.00000 136 -5.2154 2.00000 137 -4.9840 2.00000 138 -4.9312 2.00000 139 -4.8510 2.00000 140 -4.6968 2.00000 141 -4.5512 2.00000 142 -4.4277 2.00000 143 -4.4147 2.00000 144 -4.3166 2.00000 145 -4.2196 2.00000 146 -4.1900 2.00000 147 -3.9455 2.00000 148 -3.9100 2.00000 149 -3.7931 2.00000 150 -3.7847 2.00000 151 -3.6968 2.00000 152 -3.6905 2.00000 153 -3.4284 2.00000 154 -3.3655 2.00000 155 -2.5029 2.00000 156 -2.4137 2.00000 157 -2.2102 2.00000 158 -2.1282 2.00000 159 -1.9320 1.95346 160 -1.9028 1.75547 161 -1.8696 1.17820 162 -0.7788 0.00000 163 -0.0526 0.00000 164 0.0113 0.00000 165 0.7093 0.00000 166 0.9562 0.00000 167 1.3313 0.00000 168 1.5806 0.00000 169 1.6624 0.00000 170 1.7034 0.00000 171 2.0310 0.00000 172 2.0887 0.00000 173 2.3659 0.00000 174 2.4313 0.00000 175 2.5716 0.00000 176 2.6734 0.00000 177 2.7094 0.00000 178 2.8135 0.00000 179 2.9473 0.00000 180 3.0566 0.00000 181 3.0704 0.00000 182 3.1049 0.00000 183 3.1360 0.00000 184 3.3115 0.00000 185 3.3371 0.00000 186 3.4280 0.00000 187 3.5837 0.00000 188 3.6188 0.00000 189 3.6608 0.00000 190 3.7544 0.00000 191 3.7812 0.00000 192 3.8945 0.00000 193 4.0264 0.00000 194 4.1507 0.00000 195 4.1955 0.00000 196 4.2152 0.00000 197 4.2207 0.00000 198 4.3587 0.00000 199 4.4305 0.00000 200 4.5227 0.00000 201 4.5369 0.00000 202 4.7269 0.00000 203 4.8504 0.00000 204 4.8719 0.00000 205 4.9544 0.00000 206 5.0088 0.00000 207 5.0976 0.00000 208 5.1573 0.00000 209 5.2361 0.00000 210 5.3369 0.00000 211 5.3527 0.00000 212 5.3658 0.00000 213 5.4367 0.00000 214 5.5211 0.00000 215 5.5347 0.00000 216 5.5925 0.00000 217 5.6648 0.00000 218 5.6678 0.00000 219 5.7109 0.00000 220 5.7778 0.00000 221 5.8049 0.00000 222 5.8246 0.00000 223 5.9032 0.00000 224 5.9491 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3233 2.00000 2 -28.3154 2.00000 3 -26.3813 2.00000 4 -26.3775 2.00000 5 -25.6308 2.00000 6 -25.6149 2.00000 7 -25.3583 2.00000 8 -25.3504 2.00000 9 -25.1767 2.00000 10 -25.0948 2.00000 11 -24.9672 2.00000 12 -24.9643 2.00000 13 -24.5590 2.00000 14 -24.5495 2.00000 15 -24.4422 2.00000 16 -24.4323 2.00000 17 -24.2180 2.00000 18 -24.2120 2.00000 19 -24.0442 2.00000 20 -24.0209 2.00000 21 -23.9278 2.00000 22 -23.8661 2.00000 23 -23.4833 2.00000 24 -23.4762 2.00000 25 -23.1014 2.00000 26 -23.0931 2.00000 27 -22.1845 2.00000 28 -22.1797 2.00000 29 -21.8500 2.00000 30 -21.8478 2.00000 31 -21.5596 2.00000 32 -21.5138 2.00000 33 -21.1643 2.00000 34 -21.1207 2.00000 35 -20.3421 2.00000 36 -20.3202 2.00000 37 -20.2900 2.00000 38 -20.2762 2.00000 39 -20.1184 2.00000 40 -20.0734 2.00000 41 -14.6030 2.00000 42 -14.4394 2.00000 43 -14.2415 2.00000 44 -14.2334 2.00000 45 -13.6162 2.00000 46 -13.5169 2.00000 47 -13.3263 2.00000 48 -13.2697 2.00000 49 -13.0118 2.00000 50 -12.9952 2.00000 51 -12.9076 2.00000 52 -12.7896 2.00000 53 -12.4863 2.00000 54 -12.3795 2.00000 55 -11.8066 2.00000 56 -11.7895 2.00000 57 -11.4896 2.00000 58 -11.4484 2.00000 59 -11.3688 2.00000 60 -11.3633 2.00000 61 -11.2028 2.00000 62 -11.1964 2.00000 63 -11.0935 2.00000 64 -10.9944 2.00000 65 -10.8267 2.00000 66 -10.7172 2.00000 67 -10.7065 2.00000 68 -10.6237 2.00000 69 -10.5085 2.00000 70 -10.4465 2.00000 71 -10.1471 2.00000 72 -10.0519 2.00000 73 -9.9611 2.00000 74 -9.9486 2.00000 75 -9.9385 2.00000 76 -9.8674 2.00000 77 -9.8072 2.00000 78 -9.7927 2.00000 79 -9.6916 2.00000 80 -9.6366 2.00000 81 -9.5573 2.00000 82 -9.4639 2.00000 83 -9.4091 2.00000 84 -9.3347 2.00000 85 -9.0907 2.00000 86 -8.8154 2.00000 87 -8.6251 2.00000 88 -8.5117 2.00000 89 -8.5046 2.00000 90 -8.4052 2.00000 91 -8.3845 2.00000 92 -8.3444 2.00000 93 -8.2345 2.00000 94 -8.1940 2.00000 95 -8.1021 2.00000 96 -8.0906 2.00000 97 -8.0255 2.00000 98 -8.0100 2.00000 99 -7.9652 2.00000 100 -7.9457 2.00000 101 -7.8589 2.00000 102 -7.8552 2.00000 103 -7.7983 2.00000 104 -7.7604 2.00000 105 -7.7190 2.00000 106 -7.6346 2.00000 107 -7.6134 2.00000 108 -7.5607 2.00000 109 -7.5558 2.00000 110 -7.5154 2.00000 111 -7.4855 2.00000 112 -7.4719 2.00000 113 -7.4499 2.00000 114 -7.3630 2.00000 115 -7.0301 2.00000 116 -6.9927 2.00000 117 -6.8025 2.00000 118 -6.7969 2.00000 119 -6.7147 2.00000 120 -6.6902 2.00000 121 -6.6857 2.00000 122 -6.6582 2.00000 123 -6.3756 2.00000 124 -6.3747 2.00000 125 -6.2349 2.00000 126 -6.1725 2.00000 127 -6.1257 2.00000 128 -6.0519 2.00000 129 -5.9356 2.00000 130 -5.9315 2.00000 131 -5.9022 2.00000 132 -5.9002 2.00000 133 -5.5828 2.00000 134 -5.5314 2.00000 135 -5.2220 2.00000 136 -5.2034 2.00000 137 -4.9849 2.00000 138 -4.9570 2.00000 139 -4.8515 2.00000 140 -4.7821 2.00000 141 -4.5059 2.00000 142 -4.4587 2.00000 143 -4.3602 2.00000 144 -4.3014 2.00000 145 -4.2428 2.00000 146 -4.2300 2.00000 147 -3.9347 2.00000 148 -3.9305 2.00000 149 -3.7847 2.00000 150 -3.7681 2.00000 151 -3.7083 2.00000 152 -3.6997 2.00000 153 -3.4038 2.00000 154 -3.3704 2.00000 155 -2.4729 2.00000 156 -2.4296 2.00000 157 -2.1856 2.00000 158 -2.1457 2.00000 159 -1.9308 1.94961 160 -1.9161 1.87661 161 -1.5152 0.00000 162 -0.7522 0.00000 163 -0.1904 0.00000 164 0.2219 0.00000 165 0.4768 0.00000 166 0.6831 0.00000 167 1.1919 0.00000 168 1.4086 0.00000 169 1.5169 0.00000 170 1.9466 0.00000 171 2.0396 0.00000 172 2.2791 0.00000 173 2.3618 0.00000 174 2.5236 0.00000 175 2.6118 0.00000 176 2.6606 0.00000 177 2.7777 0.00000 178 2.8563 0.00000 179 3.0593 0.00000 180 3.1085 0.00000 181 3.1324 0.00000 182 3.2533 0.00000 183 3.2640 0.00000 184 3.2954 0.00000 185 3.3843 0.00000 186 3.4165 0.00000 187 3.4931 0.00000 188 3.6640 0.00000 189 3.7605 0.00000 190 3.7646 0.00000 191 3.8339 0.00000 192 3.8544 0.00000 193 4.0339 0.00000 194 4.0816 0.00000 195 4.1295 0.00000 196 4.3117 0.00000 197 4.4219 0.00000 198 4.4676 0.00000 199 4.4812 0.00000 200 4.5843 0.00000 201 4.6057 0.00000 202 4.6676 0.00000 203 4.7420 0.00000 204 4.7591 0.00000 205 4.7820 0.00000 206 4.9774 0.00000 207 4.9967 0.00000 208 5.1389 0.00000 209 5.1414 0.00000 210 5.2257 0.00000 211 5.3321 0.00000 212 5.4019 0.00000 213 5.4217 0.00000 214 5.4519 0.00000 215 5.4929 0.00000 216 5.5537 0.00000 217 5.6576 0.00000 218 5.6760 0.00000 219 5.7273 0.00000 220 5.7482 0.00000 221 5.8522 0.00000 222 5.8717 0.00000 223 5.9464 0.00000 224 6.0155 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3216 2.00000 2 -28.3216 2.00000 3 -26.3795 2.00000 4 -26.3795 2.00000 5 -25.6212 2.00000 6 -25.6212 2.00000 7 -25.3729 2.00000 8 -25.3729 2.00000 9 -25.0955 2.00000 10 -25.0955 2.00000 11 -24.9751 2.00000 12 -24.9751 2.00000 13 -24.5089 2.00000 14 -24.5089 2.00000 15 -24.4381 2.00000 16 -24.4380 2.00000 17 -24.1688 2.00000 18 -24.1688 2.00000 19 -24.1321 2.00000 20 -24.1321 2.00000 21 -23.9118 2.00000 22 -23.9118 2.00000 23 -23.4770 2.00000 24 -23.4769 2.00000 25 -23.0990 2.00000 26 -23.0990 2.00000 27 -22.1853 2.00000 28 -22.1853 2.00000 29 -21.8236 2.00000 30 -21.8235 2.00000 31 -21.5569 2.00000 32 -21.5569 2.00000 33 -21.1485 2.00000 34 -21.1485 2.00000 35 -20.3360 2.00000 36 -20.3359 2.00000 37 -20.2657 2.00000 38 -20.2656 2.00000 39 -20.1040 2.00000 40 -20.1039 2.00000 41 -14.4633 2.00000 42 -14.4633 2.00000 43 -14.2374 2.00000 44 -14.2374 2.00000 45 -13.4024 2.00000 46 -13.4024 2.00000 47 -13.3204 2.00000 48 -13.3204 2.00000 49 -13.0741 2.00000 50 -13.0741 2.00000 51 -12.7723 2.00000 52 -12.7723 2.00000 53 -12.5718 2.00000 54 -12.5718 2.00000 55 -11.6940 2.00000 56 -11.6940 2.00000 57 -11.5417 2.00000 58 -11.5417 2.00000 59 -11.4520 2.00000 60 -11.4520 2.00000 61 -11.2479 2.00000 62 -11.2479 2.00000 63 -11.1173 2.00000 64 -11.1173 2.00000 65 -10.7727 2.00000 66 -10.7726 2.00000 67 -10.6501 2.00000 68 -10.6501 2.00000 69 -10.5618 2.00000 70 -10.5618 2.00000 71 -10.0889 2.00000 72 -10.0889 2.00000 73 -9.9889 2.00000 74 -9.9888 2.00000 75 -9.8975 2.00000 76 -9.8975 2.00000 77 -9.6529 2.00000 78 -9.6529 2.00000 79 -9.6146 2.00000 80 -9.6146 2.00000 81 -9.5959 2.00000 82 -9.5959 2.00000 83 -9.4312 2.00000 84 -9.4312 2.00000 85 -8.9463 2.00000 86 -8.9463 2.00000 87 -8.5584 2.00000 88 -8.5584 2.00000 89 -8.4203 2.00000 90 -8.4203 2.00000 91 -8.3332 2.00000 92 -8.3332 2.00000 93 -8.2662 2.00000 94 -8.2662 2.00000 95 -8.1157 2.00000 96 -8.1157 2.00000 97 -8.0237 2.00000 98 -8.0236 2.00000 99 -7.9012 2.00000 100 -7.9012 2.00000 101 -7.8162 2.00000 102 -7.8162 2.00000 103 -7.6633 2.00000 104 -7.6633 2.00000 105 -7.6343 2.00000 106 -7.6343 2.00000 107 -7.5895 2.00000 108 -7.5895 2.00000 109 -7.5710 2.00000 110 -7.5710 2.00000 111 -7.5420 2.00000 112 -7.5420 2.00000 113 -7.3688 2.00000 114 -7.3688 2.00000 115 -7.0819 2.00000 116 -7.0819 2.00000 117 -6.8514 2.00000 118 -6.8513 2.00000 119 -6.7209 2.00000 120 -6.7209 2.00000 121 -6.6275 2.00000 122 -6.6274 2.00000 123 -6.4239 2.00000 124 -6.4239 2.00000 125 -6.1334 2.00000 126 -6.1334 2.00000 127 -6.0671 2.00000 128 -6.0671 2.00000 129 -5.9309 2.00000 130 -5.9309 2.00000 131 -5.8452 2.00000 132 -5.8452 2.00000 133 -5.5179 2.00000 134 -5.5179 2.00000 135 -5.2358 2.00000 136 -5.2358 2.00000 137 -4.9546 2.00000 138 -4.9546 2.00000 139 -4.7529 2.00000 140 -4.7529 2.00000 141 -4.4811 2.00000 142 -4.4811 2.00000 143 -4.3677 2.00000 144 -4.3677 2.00000 145 -4.2370 2.00000 146 -4.2370 2.00000 147 -3.9275 2.00000 148 -3.9274 2.00000 149 -3.7684 2.00000 150 -3.7683 2.00000 151 -3.7162 2.00000 152 -3.7161 2.00000 153 -3.3940 2.00000 154 -3.3940 2.00000 155 -2.4539 2.00000 156 -2.4538 2.00000 157 -2.1685 2.00000 158 -2.1683 2.00000 159 -1.9204 1.90342 160 -1.9202 1.90254 161 -1.4829 0.00000 162 -1.4829 0.00000 163 0.3257 0.00000 164 0.3257 0.00000 165 0.9356 0.00000 166 0.9356 0.00000 167 1.2131 0.00000 168 1.2131 0.00000 169 1.5334 0.00000 170 1.5334 0.00000 171 1.9225 0.00000 172 1.9225 0.00000 173 2.3889 0.00000 174 2.3889 0.00000 175 2.7134 0.00000 176 2.7134 0.00000 177 2.8258 0.00000 178 2.8258 0.00000 179 3.0566 0.00000 180 3.0566 0.00000 181 3.1369 0.00000 182 3.1369 0.00000 183 3.2185 0.00000 184 3.2185 0.00000 185 3.4450 0.00000 186 3.4450 0.00000 187 3.5831 0.00000 188 3.5831 0.00000 189 3.7216 0.00000 190 3.7216 0.00000 191 3.8875 0.00000 192 3.8875 0.00000 193 4.1911 0.00000 194 4.1911 0.00000 195 4.2902 0.00000 196 4.2902 0.00000 197 4.3292 0.00000 198 4.3292 0.00000 199 4.4527 0.00000 200 4.4527 0.00000 201 4.6492 0.00000 202 4.6494 0.00000 203 4.7887 0.00000 204 4.7887 0.00000 205 4.8824 0.00000 206 4.8824 0.00000 207 5.0030 0.00000 208 5.0030 0.00000 209 5.0636 0.00000 210 5.0636 0.00000 211 5.2641 0.00000 212 5.2642 0.00000 213 5.4368 0.00000 214 5.4370 0.00000 215 5.5652 0.00000 216 5.5653 0.00000 217 5.6292 0.00000 218 5.6292 0.00000 219 5.7001 0.00000 220 5.7002 0.00000 221 5.7776 0.00000 222 5.7776 0.00000 223 5.8824 0.00000 224 5.8825 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3202 2.00000 2 -28.3186 2.00000 3 -26.3801 2.00000 4 -26.3785 2.00000 5 -25.6275 2.00000 6 -25.6125 2.00000 7 -25.3836 2.00000 8 -25.3672 2.00000 9 -25.0960 2.00000 10 -25.0944 2.00000 11 -25.0092 2.00000 12 -24.9608 2.00000 13 -24.5620 2.00000 14 -24.5575 2.00000 15 -24.4377 2.00000 16 -24.4368 2.00000 17 -24.2156 2.00000 18 -24.2144 2.00000 19 -24.0507 2.00000 20 -24.0035 2.00000 21 -23.9335 2.00000 22 -23.8664 2.00000 23 -23.4806 2.00000 24 -23.4787 2.00000 25 -23.1040 2.00000 26 -23.0907 2.00000 27 -22.1840 2.00000 28 -22.1804 2.00000 29 -21.8593 2.00000 30 -21.8428 2.00000 31 -21.5498 2.00000 32 -21.5131 2.00000 33 -21.1779 2.00000 34 -21.1134 2.00000 35 -20.3438 2.00000 36 -20.3207 2.00000 37 -20.2854 2.00000 38 -20.2792 2.00000 39 -20.1195 2.00000 40 -20.0715 2.00000 41 -14.5500 2.00000 42 -14.5227 2.00000 43 -14.2422 2.00000 44 -14.2340 2.00000 45 -13.5130 2.00000 46 -13.4258 2.00000 47 -13.3420 2.00000 48 -13.3116 2.00000 49 -13.0962 2.00000 50 -13.0669 2.00000 51 -12.8671 2.00000 52 -12.8118 2.00000 53 -12.5309 2.00000 54 -12.3851 2.00000 55 -11.7198 2.00000 56 -11.6268 2.00000 57 -11.5503 2.00000 58 -11.4958 2.00000 59 -11.4558 2.00000 60 -11.3254 2.00000 61 -11.2307 2.00000 62 -11.1827 2.00000 63 -11.0402 2.00000 64 -11.0153 2.00000 65 -10.8257 2.00000 66 -10.7340 2.00000 67 -10.7160 2.00000 68 -10.6111 2.00000 69 -10.5579 2.00000 70 -10.4714 2.00000 71 -10.0663 2.00000 72 -10.0554 2.00000 73 -9.9852 2.00000 74 -9.9436 2.00000 75 -9.8911 2.00000 76 -9.8855 2.00000 77 -9.8374 2.00000 78 -9.7386 2.00000 79 -9.6847 2.00000 80 -9.5975 2.00000 81 -9.5576 2.00000 82 -9.5199 2.00000 83 -9.4078 2.00000 84 -9.3406 2.00000 85 -9.0203 2.00000 86 -9.0133 2.00000 87 -8.6124 2.00000 88 -8.5348 2.00000 89 -8.4442 2.00000 90 -8.4335 2.00000 91 -8.4182 2.00000 92 -8.3603 2.00000 93 -8.2287 2.00000 94 -8.1813 2.00000 95 -8.1433 2.00000 96 -8.0741 2.00000 97 -8.0227 2.00000 98 -8.0013 2.00000 99 -7.9638 2.00000 100 -7.9113 2.00000 101 -7.8280 2.00000 102 -7.7930 2.00000 103 -7.7305 2.00000 104 -7.7126 2.00000 105 -7.6644 2.00000 106 -7.6553 2.00000 107 -7.5889 2.00000 108 -7.5855 2.00000 109 -7.5582 2.00000 110 -7.5433 2.00000 111 -7.4874 2.00000 112 -7.4756 2.00000 113 -7.4116 2.00000 114 -7.3928 2.00000 115 -7.1204 2.00000 116 -7.0641 2.00000 117 -6.8905 2.00000 118 -6.8019 2.00000 119 -6.7237 2.00000 120 -6.6978 2.00000 121 -6.6625 2.00000 122 -6.5512 2.00000 123 -6.4432 2.00000 124 -6.2750 2.00000 125 -6.2083 2.00000 126 -6.1810 2.00000 127 -6.1440 2.00000 128 -6.1106 2.00000 129 -5.9417 2.00000 130 -5.9302 2.00000 131 -5.8995 2.00000 132 -5.8954 2.00000 133 -5.6090 2.00000 134 -5.4880 2.00000 135 -5.2160 2.00000 136 -5.1968 2.00000 137 -4.9721 2.00000 138 -4.9637 2.00000 139 -4.8202 2.00000 140 -4.8131 2.00000 141 -4.4975 2.00000 142 -4.4591 2.00000 143 -4.3838 2.00000 144 -4.3168 2.00000 145 -4.2295 2.00000 146 -4.2163 2.00000 147 -3.9426 2.00000 148 -3.9186 2.00000 149 -3.8017 2.00000 150 -3.7633 2.00000 151 -3.7275 2.00000 152 -3.6911 2.00000 153 -3.3891 2.00000 154 -3.3765 2.00000 155 -2.4863 2.00000 156 -2.4262 2.00000 157 -2.1842 2.00000 158 -2.1385 2.00000 159 -1.9245 1.92443 160 -1.9203 1.90280 161 -1.1846 0.00000 162 -1.1795 0.00000 163 -0.2158 0.00000 164 -0.0138 0.00000 165 0.7481 0.00000 166 0.8959 0.00000 167 1.2399 0.00000 168 1.6412 0.00000 169 1.7221 0.00000 170 1.7524 0.00000 171 1.9377 0.00000 172 1.9793 0.00000 173 2.4627 0.00000 174 2.5307 0.00000 175 2.5676 0.00000 176 2.7296 0.00000 177 2.7908 0.00000 178 2.8208 0.00000 179 2.9573 0.00000 180 2.9585 0.00000 181 3.2033 0.00000 182 3.2353 0.00000 183 3.2445 0.00000 184 3.3136 0.00000 185 3.3751 0.00000 186 3.3986 0.00000 187 3.5495 0.00000 188 3.5611 0.00000 189 3.6452 0.00000 190 3.7269 0.00000 191 3.8538 0.00000 192 3.8639 0.00000 193 3.9743 0.00000 194 4.1079 0.00000 195 4.2090 0.00000 196 4.2884 0.00000 197 4.3579 0.00000 198 4.4198 0.00000 199 4.4764 0.00000 200 4.5033 0.00000 201 4.6894 0.00000 202 4.7500 0.00000 203 4.8331 0.00000 204 4.8514 0.00000 205 4.9305 0.00000 206 4.9779 0.00000 207 5.0404 0.00000 208 5.0943 0.00000 209 5.1974 0.00000 210 5.1978 0.00000 211 5.2949 0.00000 212 5.3732 0.00000 213 5.4476 0.00000 214 5.4783 0.00000 215 5.5277 0.00000 216 5.5739 0.00000 217 5.6242 0.00000 218 5.6361 0.00000 219 5.6814 0.00000 220 5.7453 0.00000 221 5.7515 0.00000 222 5.8617 0.00000 223 5.8685 0.00000 224 5.9661 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.681 30.951 -0.000 0.011 -0.008 -0.000 0.024 -0.017 -0.000 -0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.355 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 -0.000 -0.000 10.354 0.001 -0.001 14.571 0.002 -0.001 0.006 0.024 0.001 10.355 0.001 0.002 14.573 0.002 -0.004 -0.017 -0.001 0.001 10.354 -0.001 0.002 14.569 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.907 -0.042 -0.003 -0.039 0.026 -0.000 0.005 -0.004 0.008 0.006 -0.009 -0.014 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 0.000 0.002 0.002 -0.000 -0.008 -0.039 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 0.000 -0.001 -0.008 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289404 Edisp (eV): -5.17285 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78385.62578 78364.19761-84975.11471 -220.01680 620.31218 98.99539 Hartree 83141.68639 83324.74273-77416.35461 -80.19311 291.48888 80.26077 E(xc) -1469.30784 -1470.57984 -1472.36618 -0.76188 1.72548 0.13933 Local ************************158060.27102 264.56321 -829.07871 -180.76185 n-local -844.02361 -838.30372 -852.47777 -1.86564 2.48924 0.70213 augment 205.27385 212.68075 217.82098 2.27388 -5.47513 0.23733 Kinetic 6041.86157 6134.91726 6227.38068 35.27012 -80.89324 1.90848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69572 -6.85139 -5.84778 0.03183 0.16865 -0.02427 ------------------------------------------------------------------------------------- Total 1.96219 -3.83936 -3.94973 -0.69839 0.73736 1.45730 in kB 1.69377 -3.31414 -3.40942 -0.60285 0.63649 1.25794 external pressure = -1.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.456E+01 -.313E+01 0.148E+03 -.366E+01 0.311E+01 -.149E+03 -.915E+00 0.734E-01 0.131E+01 0.188E-03 -.572E-03 -.169E-03 0.456E+01 -.313E+01 0.148E+03 -.366E+01 0.311E+01 -.149E+03 -.915E+00 0.734E-01 0.131E+01 0.490E-04 0.152E-03 -.955E-04 0.278E+01 -.493E+01 -.277E+03 -.290E+01 0.421E+01 0.276E+03 0.166E+00 0.801E+00 0.118E+01 0.468E-03 -.121E-03 -.125E-02 0.278E+01 -.493E+01 -.277E+03 -.290E+01 0.421E+01 0.276E+03 0.166E+00 0.801E+00 0.118E+01 0.467E-03 -.107E-03 -.124E-02 0.498E+00 -.105E+02 -.281E+03 -.927E+00 0.124E+02 0.276E+03 0.451E+00 -.192E+01 0.506E+01 -.905E-03 -.173E-02 -.761E-02 0.300E+01 0.637E+01 0.990E+03 -.447E+01 -.865E+01 -.996E+03 0.155E+01 0.230E+01 0.603E+01 0.755E-03 0.430E-02 0.364E-02 0.498E+00 -.105E+02 -.281E+03 -.927E+00 0.124E+02 0.276E+03 0.451E+00 -.192E+01 0.506E+01 -.884E-03 -.163E-02 -.745E-02 0.300E+01 0.637E+01 0.990E+03 -.447E+01 -.865E+01 -.996E+03 0.155E+01 0.230E+01 0.603E+01 0.176E-02 0.500E-02 -.175E-02 -.184E+03 0.110E+03 -.190E+03 0.219E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.939E+01 -.131E-02 0.830E-03 -.401E-02 0.206E+03 -.168E+03 0.110E+04 -.237E+03 0.198E+03 -.111E+04 0.311E+02 -.301E+02 0.142E+02 -.864E-04 0.826E-03 0.388E-02 -.184E+03 0.110E+03 -.190E+03 0.219E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.939E+01 -.130E-02 0.819E-03 -.420E-02 0.206E+03 -.168E+03 0.110E+04 -.237E+03 0.198E+03 -.111E+04 0.311E+02 -.301E+02 0.142E+02 -.288E-02 0.502E-02 0.503E-02 -.234E+02 -.873E+02 -.835E+03 0.258E+02 0.985E+02 0.868E+03 -.254E+01 -.111E+02 -.330E+02 -.141E-02 0.513E-02 -.242E-02 -.502E+00 0.217E+03 0.127E+04 0.367E+00 -.255E+03 -.131E+04 0.123E+00 0.382E+02 0.376E+02 0.184E-02 -.564E-02 0.227E-02 -.234E+02 -.873E+02 -.835E+03 0.258E+02 0.985E+02 0.868E+03 -.254E+01 -.111E+02 -.330E+02 -.141E-02 0.519E-02 -.238E-02 -.502E+00 0.217E+03 0.127E+04 0.367E+00 -.255E+03 -.131E+04 0.123E+00 0.382E+02 0.376E+02 0.302E-02 -.298E-02 0.219E-02 -.144E+01 -.195E+03 0.685E+02 0.144E+01 0.233E+03 -.101E+03 -.460E-01 -.383E+02 0.325E+02 -.427E-02 -.280E-02 -.626E-02 0.543E+02 0.114E+03 0.500E+03 -.602E+02 -.128E+03 -.469E+03 0.598E+01 0.143E+02 -.303E+02 0.182E-02 0.275E-03 0.475E-02 -.144E+01 -.195E+03 0.685E+02 0.144E+01 0.233E+03 -.101E+03 -.460E-01 -.383E+02 0.325E+02 -.422E-02 -.250E-02 -.616E-02 0.543E+02 0.114E+03 0.500E+03 -.602E+02 -.128E+03 -.469E+03 0.598E+01 0.143E+02 -.303E+02 0.330E-02 0.326E-02 -.281E-03 0.177E+03 0.140E+03 -.239E+03 -.209E+03 -.167E+03 0.233E+03 0.326E+02 0.268E+02 0.559E+01 0.864E-03 0.323E-03 -.225E-03 -.248E+03 -.910E+02 0.102E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.612E+01 0.229E-02 0.433E-02 0.563E-02 0.177E+03 0.140E+03 -.239E+03 -.209E+03 -.167E+03 0.233E+03 0.326E+02 0.268E+02 0.559E+01 0.898E-03 0.326E-03 -.538E-05 -.248E+03 -.910E+02 0.102E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.612E+01 -.117E-02 0.211E-02 0.342E-02 -.244E+02 -.233E+02 0.236E+03 0.170E+02 0.241E+02 -.275E+03 0.746E+01 -.781E+00 0.391E+02 -.311E-02 0.146E-02 -.262E-02 0.291E+02 0.361E+02 0.571E+03 -.228E+02 -.460E+02 -.544E+03 -.629E+01 0.990E+01 -.272E+02 0.606E-03 -.188E-02 0.130E-02 -.244E+02 -.233E+02 0.236E+03 0.170E+02 0.241E+02 -.275E+03 0.746E+01 -.781E+00 0.391E+02 -.303E-02 0.229E-02 -.296E-02 0.291E+02 0.361E+02 0.571E+03 -.228E+02 -.460E+02 -.544E+03 -.629E+01 0.990E+01 -.272E+02 -.622E-03 0.143E-02 0.186E-02 -.269E+02 0.358E+02 0.644E+02 0.646E+02 -.542E+02 -.552E+02 -.377E+02 0.183E+02 -.925E+01 -.163E-02 0.114E-02 -.366E-02 0.539E+02 -.554E+02 0.792E+03 -.801E+02 0.680E+02 -.784E+03 0.262E+02 -.127E+02 -.711E+01 -.150E-02 -.109E-02 0.347E-02 -.269E+02 0.358E+02 0.644E+02 0.646E+02 -.542E+02 -.552E+02 -.377E+02 0.183E+02 -.925E+01 -.166E-02 0.491E-03 -.358E-02 0.539E+02 -.553E+02 0.792E+03 -.801E+02 0.680E+02 -.784E+03 0.262E+02 -.127E+02 -.711E+01 -.272E-02 -.582E-02 0.395E-02 0.381E+02 -.196E+02 0.199E+03 -.568E+02 0.378E+02 -.171E+03 0.188E+02 -.182E+02 -.277E+02 0.754E-03 -.683E-03 -.185E-02 -.482E+02 -.954E+01 0.493E+03 0.334E+02 -.643E+01 -.469E+03 0.148E+02 0.160E+02 -.243E+02 0.179E-02 -.165E-02 0.282E-02 0.381E+02 -.196E+02 0.199E+03 -.568E+02 0.378E+02 -.171E+03 0.188E+02 -.182E+02 -.277E+02 0.611E-03 -.169E-03 -.217E-03 -.482E+02 -.954E+01 0.493E+03 0.334E+02 -.643E+01 -.469E+03 0.148E+02 0.160E+02 -.243E+02 0.868E-03 -.126E-02 0.777E-03 0.894E+01 0.340E+01 -.744E+03 -.265E+02 -.174E+01 0.771E+03 0.175E+02 -.170E+01 -.272E+02 0.331E-03 0.365E-03 -.718E-02 0.662E+01 -.229E+00 -.107E+04 -.227E+02 0.221E+02 0.110E+04 0.161E+02 -.218E+02 -.263E+02 0.489E-02 -.371E-02 -.429E-02 0.894E+01 0.340E+01 -.744E+03 -.265E+02 -.174E+01 0.771E+03 0.175E+02 -.170E+01 -.272E+02 0.328E-03 0.420E-03 -.720E-02 0.662E+01 -.229E+00 -.107E+04 -.227E+02 0.221E+02 0.110E+04 0.161E+02 -.218E+02 -.263E+02 0.488E-02 -.369E-02 -.427E-02 0.106E+01 -.577E+01 -.802E+03 0.127E+02 0.813E+01 0.831E+03 -.137E+02 -.237E+01 -.286E+02 0.353E-03 0.257E-02 -.687E-03 -.295E+02 0.135E+02 -.105E+04 0.664E+02 -.382E+01 0.106E+04 -.368E+02 -.966E+01 -.538E+01 0.145E-02 0.186E-02 -.333E-02 0.106E+01 -.577E+01 -.802E+03 0.127E+02 0.813E+01 0.831E+03 -.137E+02 -.237E+01 -.286E+02 0.358E-03 0.252E-02 -.665E-03 -.295E+02 0.135E+02 -.105E+04 0.664E+02 -.382E+01 0.106E+04 -.368E+02 -.966E+01 -.538E+01 0.145E-02 0.185E-02 -.335E-02 -.521E+01 -.440E+02 -.108E+04 0.126E+02 0.565E+02 0.104E+04 -.738E+01 -.124E+02 0.389E+02 0.997E-02 -.443E-02 0.676E-03 0.869E+01 -.393E+00 -.444E+03 -.984E+01 0.539E+01 0.473E+03 0.117E+01 -.497E+01 -.285E+02 -.286E-02 0.465E-02 -.626E-02 -.521E+01 -.440E+02 -.108E+04 0.126E+02 0.565E+02 0.104E+04 -.738E+01 -.124E+02 0.389E+02 0.998E-02 -.445E-02 0.674E-03 0.869E+01 -.393E+00 -.444E+03 -.984E+01 0.539E+01 0.473E+03 0.117E+01 -.497E+01 -.285E+02 -.286E-02 0.460E-02 -.638E-02 0.130E+02 -.466E+02 -.267E+02 -.154E+02 0.522E+02 0.323E+02 0.243E+01 -.558E+01 -.559E+01 -.405E-04 -.186E-04 -.701E-03 0.230E+01 0.181E+02 0.172E+03 -.385E+00 -.212E+02 -.177E+03 -.194E+01 0.315E+01 0.497E+01 0.826E-03 -.787E-03 -.505E-03 0.130E+02 -.466E+02 -.267E+02 -.154E+02 0.522E+02 0.323E+02 0.243E+01 -.558E+01 -.559E+01 -.349E-04 0.373E-04 -.772E-03 0.230E+01 0.181E+02 0.172E+03 -.385E+00 -.212E+02 -.177E+03 -.194E+01 0.315E+01 0.497E+01 0.179E-03 0.103E-03 0.435E-04 -.452E+02 0.343E+02 -.236E+01 0.505E+02 -.392E+02 0.585E+01 -.540E+01 0.498E+01 -.349E+01 -.614E-04 -.126E-03 -.492E-03 0.369E+02 -.209E+02 0.127E+03 -.418E+02 0.257E+02 -.129E+03 0.485E+01 -.485E+01 0.194E+01 0.405E-03 -.510E-03 0.400E-03 -.452E+02 0.343E+02 -.236E+01 0.505E+02 -.392E+02 0.585E+01 -.540E+01 0.498E+01 -.349E+01 -.399E-04 -.641E-05 -.508E-03 0.369E+02 -.209E+02 0.127E+03 -.418E+02 0.257E+02 -.129E+03 0.485E+01 -.485E+01 0.194E+01 0.205E-03 0.229E-03 0.558E-05 0.609E+02 0.346E+02 0.585E+02 -.674E+02 -.383E+02 -.621E+02 0.647E+01 0.376E+01 0.363E+01 0.403E-03 0.302E-03 -.324E-03 -.369E+02 -.190E+02 0.115E+03 0.432E+02 0.224E+02 -.114E+03 -.634E+01 -.332E+01 -.847E+00 -.439E-03 0.463E-04 0.763E-04 0.609E+02 0.346E+02 0.585E+02 -.674E+02 -.383E+02 -.621E+02 0.647E+01 0.376E+01 0.363E+01 0.421E-03 0.156E-03 -.320E-03 -.369E+02 -.190E+02 0.115E+03 0.432E+02 0.224E+02 -.114E+03 -.634E+01 -.332E+01 -.847E+00 -.864E-03 -.644E-03 0.472E-03 0.268E+02 -.616E+02 -.942E+01 -.293E+02 0.693E+02 0.117E+02 0.239E+01 -.765E+01 -.232E+01 0.882E-04 -.358E-03 -.977E-03 -.119E+02 0.292E+02 0.195E+03 0.128E+02 -.352E+02 -.200E+03 -.882E+00 0.603E+01 0.464E+01 -.903E-04 0.276E-03 0.578E-03 0.268E+02 -.616E+02 -.942E+01 -.293E+02 0.693E+02 0.117E+02 0.239E+01 -.765E+01 -.232E+01 0.971E-04 -.434E-03 -.909E-03 -.119E+02 0.292E+02 0.195E+03 0.128E+02 -.352E+02 -.200E+03 -.882E+00 0.603E+01 0.464E+01 -.448E-03 -.109E-02 0.527E-03 -.667E+02 -.563E+00 0.629E+02 0.742E+02 -.206E+00 -.648E+02 -.752E+01 0.799E+00 0.196E+01 -.267E-03 0.121E-04 -.333E-03 -.225E+01 -.269E+01 0.156E+03 -.553E+00 0.316E+01 -.160E+03 0.282E+01 -.456E+00 0.449E+01 -.227E-03 0.712E-04 -.241E-04 -.667E+02 -.563E+00 0.629E+02 0.742E+02 -.206E+00 -.648E+02 -.752E+01 0.799E+00 0.196E+01 -.199E-03 0.104E-03 0.159E-04 -.225E+01 -.269E+01 0.156E+03 -.553E+00 0.316E+01 -.160E+03 0.282E+01 -.456E+00 0.449E+01 -.861E-03 0.185E-03 -.884E-03 0.326E+02 0.379E+02 0.818E+02 -.354E+02 -.427E+02 -.859E+02 0.277E+01 0.480E+01 0.399E+01 0.126E-03 0.487E-03 0.135E-04 -.601E+02 -.412E+02 0.106E+03 0.668E+02 0.456E+02 -.108E+03 -.668E+01 -.439E+01 0.124E+01 0.443E-03 0.980E-04 0.232E-03 0.326E+02 0.379E+02 0.818E+02 -.354E+02 -.427E+02 -.859E+02 0.277E+01 0.480E+01 0.399E+01 0.580E-04 0.469E-03 0.511E-03 -.601E+02 -.412E+02 0.106E+03 0.668E+02 0.456E+02 -.108E+03 -.668E+01 -.439E+01 0.124E+01 0.368E-03 -.224E-05 -.139E-04 0.463E+01 -.161E+02 -.478E+02 -.585E+01 0.201E+02 0.428E+02 0.123E+01 -.394E+01 0.508E+01 0.267E-04 -.621E-04 -.903E-03 0.163E+02 0.698E+02 -.158E+03 -.173E+02 -.775E+02 0.157E+03 0.104E+01 0.769E+01 0.146E+01 0.368E-03 0.947E-03 -.418E-03 0.463E+01 -.161E+02 -.478E+02 -.585E+01 0.201E+02 0.428E+02 0.123E+01 -.394E+01 0.508E+01 0.264E-04 -.505E-04 -.916E-03 0.163E+02 0.698E+02 -.158E+03 -.173E+02 -.775E+02 0.157E+03 0.104E+01 0.769E+01 0.146E+01 0.368E-03 0.946E-03 -.413E-03 -.505E+02 0.173E+02 -.942E+02 0.567E+02 -.214E+02 0.924E+02 -.620E+01 0.399E+01 0.184E+01 -.272E-03 0.993E-04 -.943E-03 -.497E+02 -.121E+02 -.138E+03 0.556E+02 0.138E+02 0.134E+03 -.592E+01 -.172E+01 0.376E+01 -.542E-03 -.418E-03 -.258E-03 -.505E+02 0.173E+02 -.942E+02 0.567E+02 -.214E+02 0.924E+02 -.620E+01 0.399E+01 0.184E+01 -.271E-03 0.110E-03 -.945E-03 -.497E+02 -.121E+02 -.138E+03 0.556E+02 0.138E+02 0.134E+03 -.592E+01 -.172E+01 0.376E+01 -.541E-03 -.414E-03 -.253E-03 0.381E+02 0.190E+02 -.115E+03 -.433E+02 -.229E+02 0.114E+03 0.520E+01 0.405E+01 0.127E+01 -.719E-03 -.516E-03 -.890E-03 0.702E+02 -.244E+02 -.218E+03 -.774E+02 0.269E+02 0.222E+03 0.711E+01 -.248E+01 -.367E+01 -.236E-03 -.741E-05 0.120E-04 0.381E+02 0.190E+02 -.115E+03 -.433E+02 -.229E+02 0.114E+03 0.520E+01 0.405E+01 0.127E+01 -.719E-03 -.526E-03 -.889E-03 0.702E+02 -.244E+02 -.218E+03 -.774E+02 0.269E+02 0.222E+03 0.711E+01 -.248E+01 -.367E+01 -.236E-03 -.875E-05 0.943E-05 -.174E+01 -.229E+02 -.481E+02 0.274E+01 0.272E+02 0.423E+02 -.952E+00 -.435E+01 0.578E+01 0.251E-03 0.999E-03 -.164E-02 0.783E+01 0.496E+02 -.130E+03 -.966E+01 -.555E+02 0.126E+03 0.179E+01 0.593E+01 0.406E+01 -.110E-03 -.122E-03 -.830E-03 -.174E+01 -.229E+02 -.481E+02 0.274E+01 0.272E+02 0.423E+02 -.952E+00 -.435E+01 0.578E+01 0.252E-03 0.987E-03 -.163E-02 0.783E+01 0.496E+02 -.130E+03 -.966E+01 -.555E+02 0.126E+03 0.179E+01 0.593E+01 0.406E+01 -.110E-03 -.120E-03 -.835E-03 0.706E+02 -.202E+02 -.227E+03 -.774E+02 0.220E+02 0.231E+03 0.690E+01 -.176E+01 -.431E+01 0.913E-04 -.171E-03 0.841E-03 0.368E+02 0.167E+01 -.113E+00 -.431E+02 -.214E+01 -.489E+01 0.626E+01 0.484E+00 0.501E+01 -.573E-04 0.113E-03 -.106E-02 0.706E+02 -.202E+02 -.227E+03 -.774E+02 0.220E+02 0.231E+03 0.690E+01 -.176E+01 -.431E+01 0.917E-04 -.172E-03 0.841E-03 0.368E+02 0.167E+01 -.113E+00 -.431E+02 -.214E+01 -.489E+01 0.626E+01 0.484E+00 0.501E+01 -.534E-04 0.989E-04 -.108E-02 -.574E+02 0.310E+02 -.235E+03 0.631E+02 -.346E+02 0.240E+03 -.566E+01 0.358E+01 -.499E+01 0.105E-03 0.141E-03 0.131E-03 -.328E+02 0.140E+02 -.164E+02 0.390E+02 -.159E+02 0.127E+02 -.633E+01 0.190E+01 0.358E+01 0.238E-03 0.125E-03 -.119E-02 -.574E+02 0.310E+02 -.235E+03 0.631E+02 -.346E+02 0.240E+03 -.566E+01 0.358E+01 -.499E+01 0.104E-03 0.143E-03 0.131E-03 -.328E+02 0.140E+02 -.164E+02 0.390E+02 -.159E+02 0.127E+02 -.633E+01 0.190E+01 0.358E+01 0.237E-03 0.135E-03 -.115E-02 ----------------------------------------------------------------------------------------------- 0.962E+01 0.506E+02 0.887E+02 0.142E-12 -.211E-12 0.369E-11 -.963E+01 -.506E+02 -.886E+02 0.149E-01 0.175E-01 -.758E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08409 -0.10387 15.10739 0.013792 0.050488 -0.057943 3.52115 4.84642 15.10739 0.013792 0.050488 -0.057943 6.83686 9.10136 21.19490 0.050783 0.060219 0.018157 3.23163 4.15106 21.19490 0.050783 0.060219 0.018157 3.14944 8.11541 18.85693 0.026596 -0.036664 0.082744 3.86234 1.66420 12.57578 0.080898 0.023864 -0.060606 6.75468 3.16511 18.85693 0.026596 -0.036664 0.082744 0.25711 6.61449 12.57578 0.080898 0.023864 -0.060606 0.77719 2.34343 18.67368 0.033383 -0.036544 -0.011445 6.43250 7.65432 12.38333 0.032018 -0.026040 -0.001789 4.38243 7.29372 18.67368 0.033383 -0.036544 -0.011445 2.82727 2.70403 12.38333 0.032018 -0.026040 -0.001789 3.20089 8.69795 20.29056 -0.086704 0.041417 0.063479 3.85575 0.61749 11.58160 -0.014028 0.045254 0.018137 6.80613 3.74765 20.29056 -0.086704 0.041417 0.063479 0.25051 5.56779 11.58160 -0.014028 0.045254 0.018137 3.08959 9.21317 17.91785 -0.041390 0.011654 -0.036526 3.61128 1.02070 13.98333 0.054846 0.025572 0.053175 6.69483 4.26288 17.91785 -0.041390 0.011654 -0.036526 0.00604 5.97099 13.98333 0.054846 0.025572 0.053175 1.97119 7.20234 18.81688 -0.029557 -0.022164 -0.019421 5.21667 2.33717 12.69266 -0.117880 -0.032263 -0.026067 5.57643 2.25204 18.81688 -0.029557 -0.022164 -0.019421 1.61144 7.28747 12.69266 -0.117880 -0.032263 -0.026067 1.36811 0.75641 16.35270 0.040833 0.018848 0.036665 5.39673 8.95169 14.32647 0.018873 -0.018255 0.016880 4.97335 5.70670 16.35270 0.040833 0.018848 0.036665 1.79149 4.00140 14.32647 0.018873 -0.018255 0.016880 2.22052 4.92707 16.89996 0.001779 -0.099585 0.015606 4.85102 4.81947 13.64361 -0.037986 -0.063609 -0.024150 5.82575 -0.02322 16.89996 0.001779 -0.099585 0.015606 1.24579 9.76977 13.64361 -0.037986 -0.063609 -0.024150 0.54488 7.85459 15.77652 0.068367 -0.082338 -0.023533 6.63687 1.93187 14.73207 -0.033662 0.024085 0.022335 4.15012 2.90429 15.77652 0.068367 -0.082338 -0.023533 3.03163 6.88216 14.73207 -0.033662 0.024085 0.022335 1.14068 0.60930 20.56179 -0.058517 -0.055325 0.053835 1.23246 7.94321 21.93144 0.076634 -0.006500 -0.034014 4.74592 5.55960 20.56179 -0.058517 -0.055325 0.053835 4.83770 2.99292 21.93144 0.076634 -0.006500 -0.034014 1.58938 5.36485 20.76252 0.065322 -0.005016 0.011081 1.96532 2.71017 22.13214 0.040229 0.018018 -0.029849 5.19462 0.41456 20.76252 0.065322 -0.005016 0.011081 5.57056 7.66047 22.13214 0.040229 0.018018 -0.029849 3.31703 5.15274 23.11518 0.013846 0.036688 -0.022003 3.20904 3.13635 19.47456 0.015395 0.036401 0.001187 6.92226 0.20245 23.11518 0.013846 0.036688 -0.022003 6.81428 8.08665 19.47456 0.015395 0.036401 0.001187 1.08950 1.40126 17.02983 0.020687 -0.021720 0.012100 5.72575 8.43512 13.49682 -0.024303 -0.022354 -0.022079 4.69474 6.35155 17.02983 0.020687 -0.021720 0.012100 2.12051 3.48482 13.49682 -0.024303 -0.022354 -0.022079 2.01191 0.16525 16.79708 -0.065837 0.053250 -0.026758 4.71939 9.64011 14.04088 -0.019132 0.003917 0.029719 5.61715 5.11555 16.79708 -0.065837 0.053250 -0.026758 1.11416 4.68981 14.04088 -0.019132 0.003917 0.029719 1.44461 4.50725 16.47868 -0.049754 0.015299 0.008817 5.74028 5.26674 13.75685 -0.012843 -0.014302 -0.015523 5.04984 9.45755 16.47868 -0.049754 0.015299 0.008817 2.13504 0.31644 13.75685 -0.012843 -0.014302 -0.015523 1.92083 5.81794 17.16130 -0.064351 0.068365 -0.038660 4.98113 4.03193 13.05134 0.011038 0.007844 0.053901 5.52606 0.86764 17.16130 -0.064351 0.068365 -0.038660 1.37589 8.98223 13.05134 0.011038 0.007844 0.053901 1.49697 7.75114 15.52324 -0.001706 0.052911 0.053586 6.07732 2.03886 13.84523 0.008727 -0.004449 0.012105 5.10221 2.80085 15.52324 -0.001706 0.052911 0.053586 2.47209 6.98915 13.84523 0.008727 -0.004449 0.012105 0.14982 7.14103 15.16823 -0.021352 -0.023362 -0.025741 0.23545 2.46674 14.57334 0.007629 -0.011623 0.006729 3.75506 2.19073 15.16823 -0.021352 -0.023362 -0.025741 3.84068 7.41703 14.57334 0.007629 -0.011623 0.006729 0.95584 1.22204 19.76557 0.003314 -0.028985 0.012828 1.10967 6.98215 21.73663 0.033834 0.046437 -0.004032 4.56108 6.17233 19.76557 0.003314 -0.028985 0.012828 4.71490 2.03185 21.73663 0.033834 0.046437 -0.004032 1.94988 0.08736 20.31033 0.002737 -0.046944 0.053373 2.05291 8.16906 21.39594 -0.058476 -0.016349 -0.028412 5.55512 5.03765 20.31033 0.002737 -0.046944 0.053373 5.65814 3.21877 21.39594 -0.058476 -0.016349 -0.028412 0.80414 4.75449 20.55159 0.039966 0.083175 -0.050761 1.13385 2.99217 22.54828 -0.037575 0.014166 0.011692 4.40937 -0.19581 20.55159 0.039966 0.083175 -0.050761 4.73908 7.94246 22.54828 -0.037575 0.014166 0.011692 1.71310 5.95891 19.96175 0.067897 -0.007699 0.014400 1.70329 1.91464 21.58432 -0.023184 -0.044653 -0.099747 5.31833 1.00862 19.96175 0.067897 -0.007699 0.014400 5.30853 6.86493 21.58432 -0.023184 -0.044653 -0.099747 2.51729 5.34227 23.63940 0.049945 0.018692 -0.018332 2.44672 3.07467 18.85362 0.023075 0.027343 0.033775 6.12253 0.39197 23.63940 0.049945 0.018692 -0.018332 6.05195 8.02497 18.85362 0.023075 0.027343 0.033775 0.35332 -0.21533 23.71989 -0.036752 -0.055679 -0.015266 0.44091 7.83589 18.99650 -0.067454 -0.001485 -0.003648 3.95855 4.73496 23.71989 -0.036752 -0.055679 -0.015266 4.04614 2.88559 18.99650 -0.067454 -0.001485 -0.003648 ----------------------------------------------------------------------------------- total drift: -0.004332 0.001739 0.012467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4486951738 eV energy without entropy= -504.4301297179 energy(sigma->0) = -504.43941245 d Force = 0.8905176E-02[ 0.533E-02, 0.125E-01] d Energy = 0.8852132E-02 0.530E-04 d Force =-0.1935352E+02[-0.193E+02,-0.194E+02] d Ewald =-0.1935346E+02-0.579E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008852 1 .order -0.008905 -0.012481 -0.005329 (g-gl).g = 0.414E-01 g.g = 0.396E-01 gl.gl = 0.490E-01 g(Force) = 0.396E-01 g(Stress)= 0.000E+00 ortho =-0.380E-02 gamma = 0.84440 trial = 0.34279 opt step = 0.62061 (harmonic = 0.59823) maximal distance =0.01286669 next E = -504.450827 (d E = -0.01098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5440773E-02 (-0.2781990E+00) number of electron 319.9999978 magnetization augmentation part 24.2741798 magnetization free energy = -0.499270405054E+03 energy without entropy= -0.499251554381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5157776E-02 (-0.5483244E-02) number of electron 319.9999978 magnetization augmentation part 24.2854789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 0.9304 free energy = -0.499275562829E+03 energy without entropy= -0.499259151724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2418058E-02 (-0.2460498E-03) number of electron 319.9999978 magnetization augmentation part 24.2502532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.0871 0.2564 free energy = -0.499277980887E+03 energy without entropy= -0.499256403842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2914773E-02 (-0.1654344E-03) number of electron 319.9999978 magnetization augmentation part 24.2811317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 2.2152 0.9652 0.2092 free energy = -0.499275066114E+03 energy without entropy= -0.499257732937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1935603E-04 (-0.1078849E-03) number of electron 319.9999978 magnetization augmentation part 24.2756436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9634 2.2166 0.9492 0.2090 0.4786 free energy = -0.499275046758E+03 energy without entropy= -0.499256636692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3087540E-04 (-0.1490705E-03) number of electron 319.9999978 magnetization augmentation part 24.2760737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.1984 0.9233 0.9233 0.2101 0.1730 free energy = -0.499275077633E+03 energy without entropy= -0.499256729566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6073997E-04 (-0.5069675E-04) number of electron 319.9999978 magnetization augmentation part 24.2768156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 2.3792 1.1756 1.1756 0.7459 0.2086 0.1684 free energy = -0.499275016894E+03 energy without entropy= -0.499256747402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1638618E-05 (-0.2739039E-05) number of electron 319.9999978 magnetization augmentation part 24.2768156 magnetization free energy = -0.499275018532E+03 energy without entropy= -0.499256640723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4866 2 -41.4866 3 -44.6320 4 -44.6320 5 -99.8847 6 -96.0417 7 -99.8847 8 -96.0418 9 -79.6417 10 -75.7506 11 -79.6417 12 -75.7507 13 -79.8458 14 -75.3448 15 -79.8458 16 -75.3446 17 -79.2292 18 -76.1884 19 -79.2292 20 -76.1883 21 -79.6072 22 -75.9687 23 -79.6072 24 -75.9686 25 -78.3639 26 -77.0643 27 -78.3639 28 -77.0643 29 -78.7488 30 -76.4974 31 -78.7488 32 -76.4974 33 -77.4798 34 -77.3708 35 -77.4798 36 -77.3708 37 -80.5655 38 -80.5863 39 -80.5655 40 -80.5863 41 -80.5063 42 -80.8743 43 -80.5063 44 -80.8743 45 -81.7259 46 -79.8603 47 -81.7259 48 -79.8603 49 -42.3236 50 -39.6230 51 -42.3236 52 -39.6229 53 -42.0689 54 -40.1721 55 -42.0690 56 -40.1721 57 -42.4437 58 -39.7260 59 -42.4437 60 -39.7259 61 -42.5712 62 -39.7666 63 -42.5712 64 -39.7667 65 -41.1416 66 -39.5871 67 -41.1416 68 -39.5872 69 -40.3329 70 -41.1541 71 -40.3329 72 -41.1542 73 -43.2884 74 -44.1507 75 -43.2884 76 -44.1507 77 -43.9514 78 -43.7690 79 -43.9514 80 -43.7690 81 -43.4091 82 -44.9582 83 -43.4091 84 -44.9582 85 -43.6362 86 -43.8931 87 -43.6362 88 -43.8931 89 -45.5492 90 -43.2789 91 -45.5492 92 -43.2789 93 -45.4488 94 -43.0580 95 -45.4488 96 -43.0580 E-fermi : -1.8576 XC(G=0): -4.3368 alpha+bet : -3.1374 Fermi energy: -1.8575945819 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3347 2.00000 2 -28.3189 2.00000 3 -26.3858 2.00000 4 -26.3783 2.00000 5 -25.6310 2.00000 6 -25.5985 2.00000 7 -25.3514 2.00000 8 -25.3363 2.00000 9 -25.2176 2.00000 10 -25.0621 2.00000 11 -24.9476 2.00000 12 -24.9473 2.00000 13 -24.5225 2.00000 14 -24.5224 2.00000 15 -24.4440 2.00000 16 -24.4240 2.00000 17 -24.1757 2.00000 18 -24.1653 2.00000 19 -24.1599 2.00000 20 -24.1387 2.00000 21 -23.9564 2.00000 22 -23.8615 2.00000 23 -23.4844 2.00000 24 -23.4708 2.00000 25 -23.1175 2.00000 26 -23.1018 2.00000 27 -22.2012 2.00000 28 -22.1929 2.00000 29 -21.8288 2.00000 30 -21.8287 2.00000 31 -21.6087 2.00000 32 -21.5173 2.00000 33 -21.1964 2.00000 34 -21.1015 2.00000 35 -20.3572 2.00000 36 -20.3015 2.00000 37 -20.2721 2.00000 38 -20.2450 2.00000 39 -20.1602 2.00000 40 -20.0774 2.00000 41 -14.6111 2.00000 42 -14.2570 2.00000 43 -14.2377 2.00000 44 -14.2181 2.00000 45 -13.6221 2.00000 46 -13.4558 2.00000 47 -13.3260 2.00000 48 -13.2603 2.00000 49 -13.1696 2.00000 50 -12.8542 2.00000 51 -12.8088 2.00000 52 -12.7008 2.00000 53 -12.5420 2.00000 54 -12.5410 2.00000 55 -11.8387 2.00000 56 -11.7132 2.00000 57 -11.6144 2.00000 58 -11.4927 2.00000 59 -11.3985 2.00000 60 -11.3791 2.00000 61 -11.3191 2.00000 62 -11.2971 2.00000 63 -11.2177 2.00000 64 -11.0214 2.00000 65 -10.8561 2.00000 66 -10.8100 2.00000 67 -10.6016 2.00000 68 -10.6008 2.00000 69 -10.4802 2.00000 70 -10.3717 2.00000 71 -10.1467 2.00000 72 -10.0826 2.00000 73 -10.0188 2.00000 74 -9.9617 2.00000 75 -9.9373 2.00000 76 -9.9192 2.00000 77 -9.8811 2.00000 78 -9.7473 2.00000 79 -9.6228 2.00000 80 -9.6034 2.00000 81 -9.5820 2.00000 82 -9.4465 2.00000 83 -9.4256 2.00000 84 -9.3821 2.00000 85 -9.1243 2.00000 86 -8.6891 2.00000 87 -8.6529 2.00000 88 -8.5153 2.00000 89 -8.5108 2.00000 90 -8.3813 2.00000 91 -8.3805 2.00000 92 -8.3181 2.00000 93 -8.2595 2.00000 94 -8.1990 2.00000 95 -8.1565 2.00000 96 -8.1551 2.00000 97 -8.0552 2.00000 98 -8.0256 2.00000 99 -7.9458 2.00000 100 -7.8505 2.00000 101 -7.8124 2.00000 102 -7.7658 2.00000 103 -7.7373 2.00000 104 -7.7151 2.00000 105 -7.6755 2.00000 106 -7.6688 2.00000 107 -7.6135 2.00000 108 -7.5866 2.00000 109 -7.5768 2.00000 110 -7.5538 2.00000 111 -7.5039 2.00000 112 -7.5003 2.00000 113 -7.4451 2.00000 114 -7.2515 2.00000 115 -7.1187 2.00000 116 -6.9732 2.00000 117 -6.8443 2.00000 118 -6.8008 2.00000 119 -6.7329 2.00000 120 -6.6927 2.00000 121 -6.6577 2.00000 122 -6.6489 2.00000 123 -6.5031 2.00000 124 -6.4171 2.00000 125 -6.2876 2.00000 126 -6.1281 2.00000 127 -6.0193 2.00000 128 -6.0168 2.00000 129 -5.9340 2.00000 130 -5.9202 2.00000 131 -5.8867 2.00000 132 -5.8165 2.00000 133 -5.5592 2.00000 134 -5.4951 2.00000 135 -5.2427 2.00000 136 -5.2222 2.00000 137 -4.9905 2.00000 138 -4.9383 2.00000 139 -4.8583 2.00000 140 -4.7036 2.00000 141 -4.5562 2.00000 142 -4.4340 2.00000 143 -4.4212 2.00000 144 -4.3233 2.00000 145 -4.2256 2.00000 146 -4.1975 2.00000 147 -3.9442 2.00000 148 -3.9109 2.00000 149 -3.7936 2.00000 150 -3.7781 2.00000 151 -3.6993 2.00000 152 -3.6866 2.00000 153 -3.4325 2.00000 154 -3.3710 2.00000 155 -2.5086 2.00000 156 -2.4191 2.00000 157 -2.2075 2.00000 158 -2.1259 2.00000 159 -1.9281 1.95373 160 -1.8994 1.76299 161 -1.8644 1.15362 162 -0.7747 0.00000 163 -0.0494 0.00000 164 0.0156 0.00000 165 0.7119 0.00000 166 0.9581 0.00000 167 1.3390 0.00000 168 1.5820 0.00000 169 1.6661 0.00000 170 1.7109 0.00000 171 2.0329 0.00000 172 2.0910 0.00000 173 2.3712 0.00000 174 2.4370 0.00000 175 2.5830 0.00000 176 2.6713 0.00000 177 2.7152 0.00000 178 2.8083 0.00000 179 2.9525 0.00000 180 3.0544 0.00000 181 3.0695 0.00000 182 3.1082 0.00000 183 3.1372 0.00000 184 3.3141 0.00000 185 3.3332 0.00000 186 3.4303 0.00000 187 3.5763 0.00000 188 3.6226 0.00000 189 3.6570 0.00000 190 3.7575 0.00000 191 3.7853 0.00000 192 3.8984 0.00000 193 4.0223 0.00000 194 4.1560 0.00000 195 4.2039 0.00000 196 4.2177 0.00000 197 4.2226 0.00000 198 4.3593 0.00000 199 4.4316 0.00000 200 4.5203 0.00000 201 4.5464 0.00000 202 4.7299 0.00000 203 4.8534 0.00000 204 4.8737 0.00000 205 4.9604 0.00000 206 5.0187 0.00000 207 5.0942 0.00000 208 5.1699 0.00000 209 5.2378 0.00000 210 5.3406 0.00000 211 5.3529 0.00000 212 5.3644 0.00000 213 5.4422 0.00000 214 5.5249 0.00000 215 5.5345 0.00000 216 5.6041 0.00000 217 5.6626 0.00000 218 5.6698 0.00000 219 5.7148 0.00000 220 5.7927 0.00000 221 5.8044 0.00000 222 5.8224 0.00000 223 5.9039 0.00000 224 5.9606 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3286 2.00000 2 -28.3206 2.00000 3 -26.3837 2.00000 4 -26.3800 2.00000 5 -25.6231 2.00000 6 -25.6069 2.00000 7 -25.3504 2.00000 8 -25.3430 2.00000 9 -25.1803 2.00000 10 -25.0989 2.00000 11 -24.9624 2.00000 12 -24.9616 2.00000 13 -24.5735 2.00000 14 -24.5639 2.00000 15 -24.4383 2.00000 16 -24.4283 2.00000 17 -24.2225 2.00000 18 -24.2158 2.00000 19 -24.0539 2.00000 20 -24.0325 2.00000 21 -23.9233 2.00000 22 -23.8629 2.00000 23 -23.4843 2.00000 24 -23.4774 2.00000 25 -23.1123 2.00000 26 -23.1043 2.00000 27 -22.1966 2.00000 28 -22.1921 2.00000 29 -21.8556 2.00000 30 -21.8535 2.00000 31 -21.5650 2.00000 32 -21.5183 2.00000 33 -21.1690 2.00000 34 -21.1249 2.00000 35 -20.3390 2.00000 36 -20.3082 2.00000 37 -20.2767 2.00000 38 -20.2668 2.00000 39 -20.1329 2.00000 40 -20.0914 2.00000 41 -14.6046 2.00000 42 -14.4400 2.00000 43 -14.2503 2.00000 44 -14.2424 2.00000 45 -13.6178 2.00000 46 -13.5184 2.00000 47 -13.3161 2.00000 48 -13.2604 2.00000 49 -13.0068 2.00000 50 -13.0018 2.00000 51 -12.9176 2.00000 52 -12.7898 2.00000 53 -12.4890 2.00000 54 -12.3797 2.00000 55 -11.8097 2.00000 56 -11.7933 2.00000 57 -11.4927 2.00000 58 -11.4494 2.00000 59 -11.3675 2.00000 60 -11.3631 2.00000 61 -11.2049 2.00000 62 -11.2032 2.00000 63 -11.0976 2.00000 64 -10.9952 2.00000 65 -10.8332 2.00000 66 -10.7170 2.00000 67 -10.7104 2.00000 68 -10.6267 2.00000 69 -10.5078 2.00000 70 -10.4505 2.00000 71 -10.1454 2.00000 72 -10.0507 2.00000 73 -9.9656 2.00000 74 -9.9519 2.00000 75 -9.9404 2.00000 76 -9.8662 2.00000 77 -9.8066 2.00000 78 -9.7944 2.00000 79 -9.6994 2.00000 80 -9.6435 2.00000 81 -9.5600 2.00000 82 -9.4646 2.00000 83 -9.4167 2.00000 84 -9.3403 2.00000 85 -9.0991 2.00000 86 -8.8228 2.00000 87 -8.6292 2.00000 88 -8.5143 2.00000 89 -8.5078 2.00000 90 -8.4078 2.00000 91 -8.3849 2.00000 92 -8.3464 2.00000 93 -8.2366 2.00000 94 -8.1972 2.00000 95 -8.1068 2.00000 96 -8.0934 2.00000 97 -8.0290 2.00000 98 -8.0128 2.00000 99 -7.9678 2.00000 100 -7.9445 2.00000 101 -7.8601 2.00000 102 -7.8540 2.00000 103 -7.7988 2.00000 104 -7.7585 2.00000 105 -7.7241 2.00000 106 -7.6383 2.00000 107 -7.6176 2.00000 108 -7.5612 2.00000 109 -7.5548 2.00000 110 -7.5201 2.00000 111 -7.4864 2.00000 112 -7.4736 2.00000 113 -7.4533 2.00000 114 -7.3700 2.00000 115 -7.0371 2.00000 116 -7.0007 2.00000 117 -6.8072 2.00000 118 -6.7988 2.00000 119 -6.7200 2.00000 120 -6.6954 2.00000 121 -6.6925 2.00000 122 -6.6640 2.00000 123 -6.3801 2.00000 124 -6.3782 2.00000 125 -6.2368 2.00000 126 -6.1772 2.00000 127 -6.1317 2.00000 128 -6.0554 2.00000 129 -5.9355 2.00000 130 -5.9312 2.00000 131 -5.9047 2.00000 132 -5.9021 2.00000 133 -5.5871 2.00000 134 -5.5344 2.00000 135 -5.2291 2.00000 136 -5.2101 2.00000 137 -4.9910 2.00000 138 -4.9640 2.00000 139 -4.8587 2.00000 140 -4.7888 2.00000 141 -4.5108 2.00000 142 -4.4649 2.00000 143 -4.3670 2.00000 144 -4.3075 2.00000 145 -4.2500 2.00000 146 -4.2360 2.00000 147 -3.9338 2.00000 148 -3.9306 2.00000 149 -3.7833 2.00000 150 -3.7627 2.00000 151 -3.7105 2.00000 152 -3.6980 2.00000 153 -3.4081 2.00000 154 -3.3755 2.00000 155 -2.4785 2.00000 156 -2.4350 2.00000 157 -2.1832 2.00000 158 -2.1434 2.00000 159 -1.9269 1.95005 160 -1.9125 1.87954 161 -1.5104 0.00000 162 -0.7488 0.00000 163 -0.1863 0.00000 164 0.2251 0.00000 165 0.4833 0.00000 166 0.6870 0.00000 167 1.1965 0.00000 168 1.4159 0.00000 169 1.5215 0.00000 170 1.9482 0.00000 171 2.0453 0.00000 172 2.2828 0.00000 173 2.3639 0.00000 174 2.5209 0.00000 175 2.6121 0.00000 176 2.6626 0.00000 177 2.7787 0.00000 178 2.8592 0.00000 179 3.0581 0.00000 180 3.1080 0.00000 181 3.1359 0.00000 182 3.2503 0.00000 183 3.2694 0.00000 184 3.3014 0.00000 185 3.3851 0.00000 186 3.4128 0.00000 187 3.4937 0.00000 188 3.6627 0.00000 189 3.7597 0.00000 190 3.7673 0.00000 191 3.8343 0.00000 192 3.8612 0.00000 193 4.0313 0.00000 194 4.0839 0.00000 195 4.1288 0.00000 196 4.3123 0.00000 197 4.4244 0.00000 198 4.4724 0.00000 199 4.4852 0.00000 200 4.5866 0.00000 201 4.6072 0.00000 202 4.6686 0.00000 203 4.7444 0.00000 204 4.7618 0.00000 205 4.7816 0.00000 206 4.9822 0.00000 207 4.9967 0.00000 208 5.1431 0.00000 209 5.1433 0.00000 210 5.2365 0.00000 211 5.3380 0.00000 212 5.4031 0.00000 213 5.4264 0.00000 214 5.4522 0.00000 215 5.5015 0.00000 216 5.5584 0.00000 217 5.6613 0.00000 218 5.6796 0.00000 219 5.7299 0.00000 220 5.7530 0.00000 221 5.8561 0.00000 222 5.8763 0.00000 223 5.9646 0.00000 224 6.0182 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3268 2.00000 2 -28.3268 2.00000 3 -26.3820 2.00000 4 -26.3820 2.00000 5 -25.6130 2.00000 6 -25.6130 2.00000 7 -25.3672 2.00000 8 -25.3672 2.00000 9 -25.0970 2.00000 10 -25.0970 2.00000 11 -24.9717 2.00000 12 -24.9717 2.00000 13 -24.5223 2.00000 14 -24.5223 2.00000 15 -24.4341 2.00000 16 -24.4340 2.00000 17 -24.1739 2.00000 18 -24.1739 2.00000 19 -24.1474 2.00000 20 -24.1474 2.00000 21 -23.9037 2.00000 22 -23.9037 2.00000 23 -23.4780 2.00000 24 -23.4780 2.00000 25 -23.1102 2.00000 26 -23.1101 2.00000 27 -22.1974 2.00000 28 -22.1973 2.00000 29 -21.8295 2.00000 30 -21.8295 2.00000 31 -21.5616 2.00000 32 -21.5615 2.00000 33 -21.1531 2.00000 34 -21.1531 2.00000 35 -20.3243 2.00000 36 -20.3243 2.00000 37 -20.2578 2.00000 38 -20.2578 2.00000 39 -20.1207 2.00000 40 -20.1207 2.00000 41 -14.4642 2.00000 42 -14.4642 2.00000 43 -14.2463 2.00000 44 -14.2463 2.00000 45 -13.3963 2.00000 46 -13.3963 2.00000 47 -13.3185 2.00000 48 -13.3185 2.00000 49 -13.0747 2.00000 50 -13.0747 2.00000 51 -12.7780 2.00000 52 -12.7780 2.00000 53 -12.5766 2.00000 54 -12.5766 2.00000 55 -11.6968 2.00000 56 -11.6968 2.00000 57 -11.5429 2.00000 58 -11.5429 2.00000 59 -11.4518 2.00000 60 -11.4518 2.00000 61 -11.2489 2.00000 62 -11.2489 2.00000 63 -11.1206 2.00000 64 -11.1206 2.00000 65 -10.7788 2.00000 66 -10.7788 2.00000 67 -10.6490 2.00000 68 -10.6490 2.00000 69 -10.5662 2.00000 70 -10.5662 2.00000 71 -10.0872 2.00000 72 -10.0872 2.00000 73 -9.9926 2.00000 74 -9.9926 2.00000 75 -9.8967 2.00000 76 -9.8967 2.00000 77 -9.6536 2.00000 78 -9.6536 2.00000 79 -9.6193 2.00000 80 -9.6193 2.00000 81 -9.5990 2.00000 82 -9.5990 2.00000 83 -9.4392 2.00000 84 -9.4391 2.00000 85 -8.9543 2.00000 86 -8.9543 2.00000 87 -8.5626 2.00000 88 -8.5626 2.00000 89 -8.4238 2.00000 90 -8.4238 2.00000 91 -8.3353 2.00000 92 -8.3352 2.00000 93 -8.2660 2.00000 94 -8.2660 2.00000 95 -8.1187 2.00000 96 -8.1187 2.00000 97 -8.0266 2.00000 98 -8.0266 2.00000 99 -7.9020 2.00000 100 -7.9020 2.00000 101 -7.8172 2.00000 102 -7.8172 2.00000 103 -7.6628 2.00000 104 -7.6628 2.00000 105 -7.6343 2.00000 106 -7.6343 2.00000 107 -7.5940 2.00000 108 -7.5940 2.00000 109 -7.5695 2.00000 110 -7.5695 2.00000 111 -7.5447 2.00000 112 -7.5447 2.00000 113 -7.3756 2.00000 114 -7.3756 2.00000 115 -7.0906 2.00000 116 -7.0906 2.00000 117 -6.8572 2.00000 118 -6.8572 2.00000 119 -6.7276 2.00000 120 -6.7276 2.00000 121 -6.6315 2.00000 122 -6.6314 2.00000 123 -6.4255 2.00000 124 -6.4255 2.00000 125 -6.1367 2.00000 126 -6.1367 2.00000 127 -6.0714 2.00000 128 -6.0714 2.00000 129 -5.9315 2.00000 130 -5.9315 2.00000 131 -5.8495 2.00000 132 -5.8495 2.00000 133 -5.5208 2.00000 134 -5.5208 2.00000 135 -5.2427 2.00000 136 -5.2427 2.00000 137 -4.9614 2.00000 138 -4.9614 2.00000 139 -4.7605 2.00000 140 -4.7604 2.00000 141 -4.4868 2.00000 142 -4.4868 2.00000 143 -4.3740 2.00000 144 -4.3740 2.00000 145 -4.2434 2.00000 146 -4.2434 2.00000 147 -3.9272 2.00000 148 -3.9272 2.00000 149 -3.7640 2.00000 150 -3.7639 2.00000 151 -3.7173 2.00000 152 -3.7173 2.00000 153 -3.3985 2.00000 154 -3.3985 2.00000 155 -2.4594 2.00000 156 -2.4594 2.00000 157 -2.1660 2.00000 158 -2.1660 2.00000 159 -1.9166 1.90477 160 -1.9165 1.90455 161 -1.4780 0.00000 162 -1.4780 0.00000 163 0.3285 0.00000 164 0.3285 0.00000 165 0.9412 0.00000 166 0.9412 0.00000 167 1.2143 0.00000 168 1.2143 0.00000 169 1.5380 0.00000 170 1.5380 0.00000 171 1.9276 0.00000 172 1.9276 0.00000 173 2.3883 0.00000 174 2.3883 0.00000 175 2.7184 0.00000 176 2.7184 0.00000 177 2.8296 0.00000 178 2.8296 0.00000 179 3.0639 0.00000 180 3.0639 0.00000 181 3.1351 0.00000 182 3.1351 0.00000 183 3.2195 0.00000 184 3.2195 0.00000 185 3.4419 0.00000 186 3.4419 0.00000 187 3.5836 0.00000 188 3.5836 0.00000 189 3.7232 0.00000 190 3.7232 0.00000 191 3.8909 0.00000 192 3.8909 0.00000 193 4.1966 0.00000 194 4.1966 0.00000 195 4.2863 0.00000 196 4.2863 0.00000 197 4.3296 0.00000 198 4.3296 0.00000 199 4.4539 0.00000 200 4.4539 0.00000 201 4.6629 0.00000 202 4.6630 0.00000 203 4.7904 0.00000 204 4.7904 0.00000 205 4.8848 0.00000 206 4.8848 0.00000 207 5.0037 0.00000 208 5.0037 0.00000 209 5.0647 0.00000 210 5.0647 0.00000 211 5.2708 0.00000 212 5.2708 0.00000 213 5.4463 0.00000 214 5.4464 0.00000 215 5.5715 0.00000 216 5.5715 0.00000 217 5.6320 0.00000 218 5.6320 0.00000 219 5.7045 0.00000 220 5.7045 0.00000 221 5.7794 0.00000 222 5.7794 0.00000 223 5.8827 0.00000 224 5.8827 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3254 2.00000 2 -28.3238 2.00000 3 -26.3826 2.00000 4 -26.3811 2.00000 5 -25.6199 2.00000 6 -25.6041 2.00000 7 -25.3784 2.00000 8 -25.3608 2.00000 9 -25.0988 2.00000 10 -25.0950 2.00000 11 -25.0079 2.00000 12 -24.9551 2.00000 13 -24.5767 2.00000 14 -24.5727 2.00000 15 -24.4338 2.00000 16 -24.4328 2.00000 17 -24.2197 2.00000 18 -24.2181 2.00000 19 -24.0612 2.00000 20 -24.0155 2.00000 21 -23.9285 2.00000 22 -23.8626 2.00000 23 -23.4817 2.00000 24 -23.4799 2.00000 25 -23.1149 2.00000 26 -23.1019 2.00000 27 -22.1962 2.00000 28 -22.1926 2.00000 29 -21.8649 2.00000 30 -21.8485 2.00000 31 -21.5552 2.00000 32 -21.5172 2.00000 33 -21.1832 2.00000 34 -21.1171 2.00000 35 -20.3413 2.00000 36 -20.3067 2.00000 37 -20.2726 2.00000 38 -20.2697 2.00000 39 -20.1375 2.00000 40 -20.0869 2.00000 41 -14.5514 2.00000 42 -14.5241 2.00000 43 -14.2510 2.00000 44 -14.2429 2.00000 45 -13.5105 2.00000 46 -13.4265 2.00000 47 -13.3331 2.00000 48 -13.3063 2.00000 49 -13.0943 2.00000 50 -13.0707 2.00000 51 -12.8785 2.00000 52 -12.8108 2.00000 53 -12.5378 2.00000 54 -12.3806 2.00000 55 -11.7220 2.00000 56 -11.6326 2.00000 57 -11.5506 2.00000 58 -11.4959 2.00000 59 -11.4560 2.00000 60 -11.3250 2.00000 61 -11.2354 2.00000 62 -11.1847 2.00000 63 -11.0411 2.00000 64 -11.0217 2.00000 65 -10.8322 2.00000 66 -10.7347 2.00000 67 -10.7218 2.00000 68 -10.6149 2.00000 69 -10.5544 2.00000 70 -10.4750 2.00000 71 -10.0643 2.00000 72 -10.0552 2.00000 73 -9.9896 2.00000 74 -9.9474 2.00000 75 -9.8904 2.00000 76 -9.8840 2.00000 77 -9.8400 2.00000 78 -9.7389 2.00000 79 -9.6917 2.00000 80 -9.6008 2.00000 81 -9.5644 2.00000 82 -9.5201 2.00000 83 -9.4149 2.00000 84 -9.3478 2.00000 85 -9.0275 2.00000 86 -9.0218 2.00000 87 -8.6160 2.00000 88 -8.5383 2.00000 89 -8.4471 2.00000 90 -8.4365 2.00000 91 -8.4193 2.00000 92 -8.3619 2.00000 93 -8.2334 2.00000 94 -8.1814 2.00000 95 -8.1454 2.00000 96 -8.0777 2.00000 97 -8.0264 2.00000 98 -8.0012 2.00000 99 -7.9641 2.00000 100 -7.9139 2.00000 101 -7.8299 2.00000 102 -7.7946 2.00000 103 -7.7278 2.00000 104 -7.7129 2.00000 105 -7.6677 2.00000 106 -7.6569 2.00000 107 -7.5927 2.00000 108 -7.5875 2.00000 109 -7.5582 2.00000 110 -7.5458 2.00000 111 -7.4901 2.00000 112 -7.4770 2.00000 113 -7.4174 2.00000 114 -7.3976 2.00000 115 -7.1270 2.00000 116 -7.0730 2.00000 117 -6.8956 2.00000 118 -6.8078 2.00000 119 -6.7301 2.00000 120 -6.7048 2.00000 121 -6.6664 2.00000 122 -6.5556 2.00000 123 -6.4463 2.00000 124 -6.2772 2.00000 125 -6.2112 2.00000 126 -6.1862 2.00000 127 -6.1471 2.00000 128 -6.1165 2.00000 129 -5.9430 2.00000 130 -5.9302 2.00000 131 -5.9008 2.00000 132 -5.8972 2.00000 133 -5.6128 2.00000 134 -5.4916 2.00000 135 -5.2223 2.00000 136 -5.2039 2.00000 137 -4.9771 2.00000 138 -4.9713 2.00000 139 -4.8262 2.00000 140 -4.8221 2.00000 141 -4.5033 2.00000 142 -4.4643 2.00000 143 -4.3904 2.00000 144 -4.3230 2.00000 145 -4.2353 2.00000 146 -4.2231 2.00000 147 -3.9426 2.00000 148 -3.9180 2.00000 149 -3.7978 2.00000 150 -3.7618 2.00000 151 -3.7268 2.00000 152 -3.6916 2.00000 153 -3.3941 2.00000 154 -3.3804 2.00000 155 -2.4922 2.00000 156 -2.4309 2.00000 157 -2.1815 2.00000 158 -2.1367 2.00000 159 -1.9205 1.92496 160 -1.9167 1.90562 161 -1.1806 0.00000 162 -1.1749 0.00000 163 -0.2117 0.00000 164 -0.0088 0.00000 165 0.7521 0.00000 166 0.9013 0.00000 167 1.2459 0.00000 168 1.6462 0.00000 169 1.7246 0.00000 170 1.7560 0.00000 171 1.9421 0.00000 172 1.9836 0.00000 173 2.4639 0.00000 174 2.5319 0.00000 175 2.5680 0.00000 176 2.7274 0.00000 177 2.7912 0.00000 178 2.8220 0.00000 179 2.9548 0.00000 180 2.9613 0.00000 181 3.2012 0.00000 182 3.2414 0.00000 183 3.2450 0.00000 184 3.3177 0.00000 185 3.3738 0.00000 186 3.3973 0.00000 187 3.5501 0.00000 188 3.5651 0.00000 189 3.6454 0.00000 190 3.7258 0.00000 191 3.8541 0.00000 192 3.8646 0.00000 193 3.9773 0.00000 194 4.1098 0.00000 195 4.2124 0.00000 196 4.2912 0.00000 197 4.3598 0.00000 198 4.4252 0.00000 199 4.4799 0.00000 200 4.5039 0.00000 201 4.6914 0.00000 202 4.7517 0.00000 203 4.8396 0.00000 204 4.8633 0.00000 205 4.9328 0.00000 206 4.9793 0.00000 207 5.0434 0.00000 208 5.0947 0.00000 209 5.2012 0.00000 210 5.2020 0.00000 211 5.2948 0.00000 212 5.3775 0.00000 213 5.4500 0.00000 214 5.4798 0.00000 215 5.5291 0.00000 216 5.5756 0.00000 217 5.6324 0.00000 218 5.6503 0.00000 219 5.6861 0.00000 220 5.7542 0.00000 221 5.7553 0.00000 222 5.8746 0.00000 223 5.8750 0.00000 224 5.9661 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.682 30.952 -0.000 0.011 -0.008 -0.000 0.024 -0.017 -0.000 -0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.355 0.001 -0.002 -0.008 -0.000 0.001 6.921 -0.001 0.001 10.354 -0.000 -0.000 10.354 0.001 -0.001 14.571 0.002 -0.001 0.006 0.024 0.001 10.355 0.001 0.002 14.573 0.002 -0.004 -0.017 -0.001 0.001 10.354 -0.001 0.002 14.569 -0.000 -0.001 -0.005 0.000 0.001 -0.006 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.908 -0.043 -0.003 -0.039 0.025 -0.000 0.005 -0.004 0.008 0.006 -0.009 -0.014 0.015 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.098 0.002 0.004 -0.011 -0.000 -0.001 0.000 0.002 0.002 -0.000 -0.008 -0.039 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.025 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.011 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 0.000 -0.001 -0.008 -0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.010 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289382 Edisp (eV): -5.17560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78397.95668 78384.76902-84992.42627 -224.35573 617.78928 99.09137 Hartree 83154.50544 83341.90550-77431.59492 -82.55438 290.64102 80.89364 E(xc) -1469.34433 -1470.57424 -1472.38623 -0.77319 1.72496 0.14391 Local ************************158092.75025 270.84781 -825.86573 -181.67176 n-local -844.04440 -838.32253 -852.50046 -1.86208 2.41812 0.70141 augment 205.32104 212.64001 217.80806 2.29435 -5.49415 0.23746 Kinetic 6042.62899 6134.34769 6227.38995 35.64839 -81.00646 1.87914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69348 -6.84482 -5.83963 0.03079 0.17548 -0.02366 ------------------------------------------------------------------------------------- Total 2.40800 -3.98104 -4.06060 -0.72404 0.38253 1.25151 in kB 2.07859 -3.43644 -3.50512 -0.62499 0.33020 1.08031 external pressure = -1.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.454E+01 -.310E+01 0.148E+03 -.364E+01 0.309E+01 -.149E+03 -.907E+00 0.726E-01 0.132E+01 0.110E-03 0.572E-04 0.765E-03 0.454E+01 -.310E+01 0.148E+03 -.364E+01 0.309E+01 -.149E+03 -.907E+00 0.726E-01 0.132E+01 0.172E-03 -.325E-03 0.719E-03 0.274E+01 -.489E+01 -.277E+03 -.286E+01 0.417E+01 0.276E+03 0.168E+00 0.800E+00 0.117E+01 0.325E-03 -.671E-04 -.580E-03 0.274E+01 -.489E+01 -.277E+03 -.286E+01 0.417E+01 0.276E+03 0.168E+00 0.800E+00 0.117E+01 0.325E-03 -.745E-04 -.583E-03 0.180E+00 -.110E+02 -.282E+03 -.642E+00 0.129E+02 0.277E+03 0.462E+00 -.179E+01 0.513E+01 -.582E-03 -.170E-02 -.429E-02 0.345E+01 0.703E+01 0.990E+03 -.488E+01 -.928E+01 -.996E+03 0.155E+01 0.222E+01 0.588E+01 0.557E-03 0.395E-02 0.364E-02 0.180E+00 -.110E+02 -.282E+03 -.642E+00 0.129E+02 0.277E+03 0.462E+00 -.179E+01 0.513E+01 -.592E-03 -.177E-02 -.436E-02 0.345E+01 0.703E+01 0.990E+03 -.488E+01 -.928E+01 -.996E+03 0.155E+01 0.222E+01 0.588E+01 0.434E-03 0.370E-02 0.461E-02 -.184E+03 0.110E+03 -.190E+03 0.220E+03 -.131E+03 0.180E+03 -.354E+02 0.216E+02 0.944E+01 -.104E-02 0.574E-03 -.145E-02 0.205E+03 -.168E+03 0.110E+04 -.236E+03 0.198E+03 -.111E+04 0.310E+02 -.301E+02 0.143E+02 -.291E-02 0.405E-02 0.569E-02 -.184E+03 0.110E+03 -.190E+03 0.220E+03 -.131E+03 0.180E+03 -.354E+02 0.216E+02 0.944E+01 -.105E-02 0.591E-03 -.134E-02 0.205E+03 -.168E+03 0.110E+04 -.236E+03 0.198E+03 -.111E+04 0.310E+02 -.301E+02 0.143E+02 -.123E-02 0.214E-02 0.577E-02 -.237E+02 -.879E+02 -.835E+03 0.260E+02 0.991E+02 0.867E+03 -.247E+01 -.112E+02 -.329E+02 -.122E-02 0.426E-02 -.759E-04 -.714E+00 0.216E+03 0.127E+04 0.668E+00 -.254E+03 -.131E+04 0.244E-01 0.381E+02 0.376E+02 0.139E-02 -.194E-02 0.400E-02 -.237E+02 -.879E+02 -.835E+03 0.260E+02 0.991E+02 0.867E+03 -.247E+01 -.112E+02 -.329E+02 -.123E-02 0.423E-02 -.848E-04 -.714E+00 0.216E+03 0.127E+04 0.668E+00 -.254E+03 -.131E+04 0.244E-01 0.381E+02 0.376E+02 0.175E-02 -.541E-02 0.216E-02 -.114E+01 -.195E+03 0.694E+02 0.103E+01 0.233E+03 -.102E+03 0.643E-01 -.382E+02 0.326E+02 -.364E-02 -.229E-02 -.313E-02 0.545E+02 0.114E+03 0.499E+03 -.605E+02 -.129E+03 -.469E+03 0.597E+01 0.144E+02 -.304E+02 0.156E-02 0.147E-02 0.440E-02 -.114E+01 -.195E+03 0.694E+02 0.103E+01 0.233E+03 -.102E+03 0.643E-01 -.382E+02 0.326E+02 -.367E-02 -.248E-02 -.316E-02 0.545E+02 0.114E+03 0.499E+03 -.605E+02 -.129E+03 -.469E+03 0.597E+01 0.144E+02 -.304E+02 0.103E-02 -.204E-03 0.665E-02 0.177E+03 0.140E+03 -.240E+03 -.210E+03 -.167E+03 0.234E+03 0.327E+02 0.269E+02 0.550E+01 0.708E-03 0.802E-04 0.212E-02 -.248E+03 -.909E+02 0.102E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.181E+02 0.623E+01 0.659E-03 0.191E-02 0.621E-02 0.177E+03 0.140E+03 -.240E+03 -.210E+03 -.167E+03 0.234E+03 0.327E+02 0.269E+02 0.550E+01 0.690E-03 0.710E-04 0.201E-02 -.248E+03 -.909E+02 0.102E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.181E+02 0.623E+01 0.253E-02 0.342E-02 0.639E-02 -.246E+02 -.232E+02 0.236E+03 0.173E+02 0.238E+02 -.275E+03 0.744E+01 -.695E+00 0.392E+02 -.279E-02 0.203E-02 -.489E-03 0.294E+02 0.364E+02 0.571E+03 -.232E+02 -.465E+02 -.544E+03 -.612E+01 0.100E+02 -.272E+02 -.501E-03 0.666E-03 0.418E-02 -.246E+02 -.232E+02 0.236E+03 0.173E+02 0.238E+02 -.275E+03 0.744E+01 -.695E+00 0.392E+02 -.292E-02 0.158E-02 -.277E-03 0.294E+02 0.364E+02 0.571E+03 -.232E+02 -.465E+02 -.544E+03 -.612E+01 0.100E+02 -.272E+02 0.461E-03 -.109E-02 0.395E-02 -.267E+02 0.359E+02 0.642E+02 0.643E+02 -.545E+02 -.548E+02 -.377E+02 0.184E+02 -.944E+01 -.126E-02 0.521E-03 -.984E-03 0.536E+02 -.554E+02 0.792E+03 -.799E+02 0.679E+02 -.785E+03 0.262E+02 -.125E+02 -.708E+01 -.210E-02 -.355E-02 0.592E-02 -.267E+02 0.359E+02 0.642E+02 0.643E+02 -.545E+02 -.548E+02 -.377E+02 0.184E+02 -.944E+01 -.139E-02 0.917E-03 -.103E-02 0.536E+02 -.555E+02 0.792E+03 -.799E+02 0.679E+02 -.785E+03 0.262E+02 -.125E+02 -.708E+01 -.130E-02 -.110E-02 0.588E-02 0.382E+02 -.196E+02 0.198E+03 -.570E+02 0.378E+02 -.171E+03 0.188E+02 -.182E+02 -.278E+02 0.425E-03 0.162E-04 0.218E-02 -.480E+02 -.956E+01 0.494E+03 0.331E+02 -.647E+01 -.469E+03 0.149E+02 0.160E+02 -.243E+02 0.953E-03 -.107E-02 0.349E-02 0.382E+02 -.196E+02 0.198E+03 -.570E+02 0.378E+02 -.171E+03 0.188E+02 -.182E+02 -.278E+02 0.424E-03 -.433E-03 0.101E-02 -.480E+02 -.956E+01 0.494E+03 0.331E+02 -.647E+01 -.469E+03 0.149E+02 0.160E+02 -.243E+02 0.171E-02 -.124E-02 0.440E-02 0.895E+01 0.332E+01 -.744E+03 -.265E+02 -.166E+01 0.771E+03 0.174E+02 -.168E+01 -.273E+02 0.351E-03 0.444E-03 -.431E-02 0.719E+01 0.436E-01 -.107E+04 -.234E+02 0.213E+02 0.110E+04 0.162E+02 -.214E+02 -.266E+02 0.419E-02 -.332E-02 -.215E-02 0.895E+01 0.332E+01 -.744E+03 -.265E+02 -.166E+01 0.771E+03 0.174E+02 -.168E+01 -.273E+02 0.348E-03 0.414E-03 -.429E-02 0.719E+01 0.436E-01 -.107E+04 -.234E+02 0.213E+02 0.110E+04 0.162E+02 -.214E+02 -.266E+02 0.418E-02 -.332E-02 -.217E-02 0.131E+01 -.532E+01 -.803E+03 0.122E+02 0.766E+01 0.832E+03 -.135E+02 -.236E+01 -.286E+02 0.128E-03 0.214E-02 0.117E-02 -.295E+02 0.139E+02 -.105E+04 0.664E+02 -.448E+01 0.106E+04 -.369E+02 -.946E+01 -.540E+01 0.120E-02 0.185E-02 -.152E-02 0.131E+01 -.532E+01 -.803E+03 0.122E+02 0.766E+01 0.832E+03 -.135E+02 -.236E+01 -.286E+02 0.123E-03 0.217E-02 0.115E-02 -.295E+02 0.139E+02 -.105E+04 0.664E+02 -.448E+01 0.106E+04 -.369E+02 -.946E+01 -.540E+01 0.120E-02 0.185E-02 -.150E-02 -.566E+01 -.439E+02 -.108E+04 0.132E+02 0.563E+02 0.104E+04 -.759E+01 -.123E+02 0.388E+02 0.888E-02 -.420E-02 0.194E-02 0.850E+01 -.366E+00 -.444E+03 -.958E+01 0.542E+01 0.472E+03 0.114E+01 -.503E+01 -.285E+02 -.281E-02 0.431E-02 -.326E-02 -.566E+01 -.439E+02 -.108E+04 0.132E+02 0.563E+02 0.104E+04 -.759E+01 -.123E+02 0.388E+02 0.888E-02 -.419E-02 0.194E-02 0.850E+01 -.366E+00 -.444E+03 -.958E+01 0.542E+01 0.472E+03 0.114E+01 -.503E+01 -.285E+02 -.282E-02 0.436E-02 -.319E-02 0.130E+02 -.469E+02 -.268E+02 -.154E+02 0.525E+02 0.325E+02 0.245E+01 -.562E+01 -.562E+01 -.166E-06 -.424E-04 -.383E-03 0.214E+01 0.179E+02 0.172E+03 -.239E+00 -.210E+02 -.177E+03 -.195E+01 0.312E+01 0.494E+01 0.174E-03 -.280E-04 0.439E-03 0.130E+02 -.469E+02 -.268E+02 -.154E+02 0.525E+02 0.325E+02 0.245E+01 -.562E+01 -.562E+01 -.765E-05 -.721E-04 -.344E-03 0.214E+01 0.179E+02 0.172E+03 -.239E+00 -.210E+02 -.177E+03 -.195E+01 0.312E+01 0.494E+01 0.446E-03 -.368E-03 0.348E-03 -.451E+02 0.342E+02 -.234E+01 0.504E+02 -.391E+02 0.581E+01 -.538E+01 0.497E+01 -.349E+01 -.126E-03 0.639E-04 -.163E-03 0.368E+02 -.210E+02 0.127E+03 -.417E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.196E+01 0.225E-03 -.786E-05 0.611E-03 -.451E+02 0.342E+02 -.234E+01 0.504E+02 -.391E+02 0.581E+01 -.538E+01 0.497E+01 -.349E+01 -.146E-03 -.162E-05 -.149E-03 0.368E+02 -.210E+02 0.127E+03 -.417E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.196E+01 0.321E-03 -.367E-03 0.765E-03 0.607E+02 0.346E+02 0.585E+02 -.671E+02 -.383E+02 -.620E+02 0.642E+01 0.375E+01 0.361E+01 0.352E-03 0.131E-03 0.569E-04 -.370E+02 -.193E+02 0.115E+03 0.434E+02 0.227E+02 -.114E+03 -.636E+01 -.335E+01 -.845E+00 -.686E-03 -.410E-03 0.810E-03 0.607E+02 0.346E+02 0.585E+02 -.671E+02 -.383E+02 -.620E+02 0.642E+01 0.375E+01 0.361E+01 0.333E-03 0.221E-03 0.560E-04 -.370E+02 -.193E+02 0.115E+03 0.434E+02 0.227E+02 -.114E+03 -.636E+01 -.335E+01 -.845E+00 -.501E-03 -.708E-04 0.658E-03 0.270E+02 -.619E+02 -.897E+01 -.295E+02 0.697E+02 0.113E+02 0.241E+01 -.769E+01 -.228E+01 0.938E-04 -.318E-03 -.415E-03 -.119E+02 0.289E+02 0.195E+03 0.128E+02 -.349E+02 -.200E+03 -.874E+00 0.600E+01 0.462E+01 -.315E-03 -.352E-03 0.937E-03 0.270E+02 -.619E+02 -.897E+01 -.295E+02 0.697E+02 0.113E+02 0.241E+01 -.769E+01 -.228E+01 0.809E-04 -.278E-03 -.460E-03 -.119E+02 0.289E+02 0.195E+03 0.128E+02 -.349E+02 -.200E+03 -.874E+00 0.600E+01 0.462E+01 -.111E-03 0.172E-03 0.932E-03 -.668E+02 -.639E+00 0.633E+02 0.745E+02 -.130E+00 -.652E+02 -.756E+01 0.794E+00 0.199E+01 -.184E-03 0.104E-03 0.407E-03 -.239E+01 -.268E+01 0.156E+03 -.395E+00 0.315E+01 -.160E+03 0.280E+01 -.456E+00 0.447E+01 -.369E-03 0.621E-04 0.158E-03 -.668E+02 -.639E+00 0.633E+02 0.745E+02 -.130E+00 -.652E+02 -.756E+01 0.794E+00 0.199E+01 -.226E-03 0.280E-04 0.203E-03 -.239E+01 -.268E+01 0.156E+03 -.395E+00 0.315E+01 -.160E+03 0.280E+01 -.456E+00 0.447E+01 -.124E-03 0.642E-04 0.349E-03 0.327E+02 0.378E+02 0.817E+02 -.355E+02 -.426E+02 -.857E+02 0.277E+01 0.479E+01 0.398E+01 0.362E-04 0.425E-03 0.871E-03 -.602E+02 -.414E+02 0.106E+03 0.669E+02 0.458E+02 -.108E+03 -.670E+01 -.442E+01 0.125E+01 0.334E-03 0.265E-05 0.472E-03 0.327E+02 0.378E+02 0.817E+02 -.355E+02 -.426E+02 -.857E+02 0.277E+01 0.479E+01 0.398E+01 0.702E-04 0.434E-03 0.598E-03 -.602E+02 -.414E+02 0.106E+03 0.669E+02 0.458E+02 -.108E+03 -.670E+01 -.442E+01 0.125E+01 0.366E-03 0.580E-04 0.568E-03 0.472E+01 -.161E+02 -.477E+02 -.596E+01 0.201E+02 0.427E+02 0.125E+01 -.395E+01 0.509E+01 0.130E-04 0.105E-04 -.513E-03 0.163E+02 0.691E+02 -.157E+03 -.173E+02 -.766E+02 0.156E+03 0.102E+01 0.762E+01 0.154E+01 0.283E-03 0.554E-03 -.156E-03 0.472E+01 -.161E+02 -.477E+02 -.596E+01 0.201E+02 0.427E+02 0.125E+01 -.395E+01 0.509E+01 0.120E-04 0.582E-05 -.506E-03 0.163E+02 0.691E+02 -.157E+03 -.173E+02 -.766E+02 0.156E+03 0.102E+01 0.762E+01 0.154E+01 0.283E-03 0.554E-03 -.159E-03 -.504E+02 0.173E+02 -.940E+02 0.567E+02 -.214E+02 0.921E+02 -.621E+01 0.400E+01 0.185E+01 -.223E-03 0.998E-04 -.503E-03 -.498E+02 -.125E+02 -.138E+03 0.557E+02 0.143E+02 0.134E+03 -.595E+01 -.176E+01 0.376E+01 -.256E-03 -.320E-03 -.864E-04 -.504E+02 0.173E+02 -.940E+02 0.567E+02 -.214E+02 0.921E+02 -.621E+01 0.400E+01 0.185E+01 -.223E-03 0.929E-04 -.500E-03 -.498E+02 -.125E+02 -.138E+03 0.557E+02 0.143E+02 0.134E+03 -.595E+01 -.176E+01 0.376E+01 -.256E-03 -.321E-03 -.894E-04 0.378E+02 0.190E+02 -.115E+03 -.429E+02 -.229E+02 0.113E+03 0.516E+01 0.404E+01 0.128E+01 -.536E-03 -.400E-03 -.437E-03 0.702E+02 -.245E+02 -.218E+03 -.773E+02 0.270E+02 0.222E+03 0.710E+01 -.250E+01 -.366E+01 -.210E-03 0.337E-05 0.177E-03 0.378E+02 0.190E+02 -.115E+03 -.429E+02 -.229E+02 0.113E+03 0.516E+01 0.404E+01 0.128E+01 -.536E-03 -.394E-03 -.438E-03 0.702E+02 -.245E+02 -.218E+03 -.773E+02 0.270E+02 0.222E+03 0.710E+01 -.250E+01 -.366E+01 -.210E-03 0.384E-05 0.179E-03 -.199E+01 -.226E+02 -.480E+02 0.301E+01 0.269E+02 0.422E+02 -.978E+00 -.434E+01 0.579E+01 0.209E-03 0.820E-03 -.105E-02 0.797E+01 0.493E+02 -.130E+03 -.979E+01 -.552E+02 0.126E+03 0.180E+01 0.589E+01 0.404E+01 -.108E-03 -.114E-03 -.480E-03 -.199E+01 -.226E+02 -.480E+02 0.301E+01 0.269E+02 0.422E+02 -.978E+00 -.434E+01 0.579E+01 0.208E-03 0.825E-03 -.106E-02 0.797E+01 0.493E+02 -.130E+03 -.979E+01 -.552E+02 0.126E+03 0.180E+01 0.589E+01 0.404E+01 -.108E-03 -.114E-03 -.477E-03 0.706E+02 -.207E+02 -.227E+03 -.774E+02 0.226E+02 0.231E+03 0.690E+01 -.181E+01 -.427E+01 0.110E-03 -.177E-03 0.758E-03 0.371E+02 0.171E+01 -.167E+00 -.434E+02 -.219E+01 -.489E+01 0.631E+01 0.490E+00 0.502E+01 0.190E-04 0.885E-04 -.515E-03 0.706E+02 -.207E+02 -.227E+03 -.774E+02 0.226E+02 0.231E+03 0.690E+01 -.181E+01 -.427E+01 0.110E-03 -.176E-03 0.758E-03 0.371E+02 0.171E+01 -.167E+00 -.434E+02 -.219E+01 -.489E+01 0.631E+01 0.490E+00 0.502E+01 0.170E-04 0.987E-04 -.499E-03 -.571E+02 0.314E+02 -.235E+03 0.627E+02 -.350E+02 0.240E+03 -.563E+01 0.361E+01 -.501E+01 0.218E-04 0.163E-03 0.924E-04 -.330E+02 0.141E+02 -.162E+02 0.393E+02 -.160E+02 0.126E+02 -.636E+01 0.191E+01 0.359E+01 0.126E-03 0.134E-03 -.620E-03 -.571E+02 0.314E+02 -.235E+03 0.627E+02 -.350E+02 0.240E+03 -.563E+01 0.361E+01 -.501E+01 0.216E-04 0.163E-03 0.926E-04 -.330E+02 0.141E+02 -.162E+02 0.393E+02 -.160E+02 0.126E+02 -.636E+01 0.191E+01 0.359E+01 0.126E-03 0.126E-03 -.637E-03 ----------------------------------------------------------------------------------------------- 0.932E+01 0.487E+02 0.894E+02 0.313E-12 0.536E-12 0.121E-11 -.933E+01 -.487E+02 -.895E+02 0.956E-02 0.152E-01 0.488E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08525 -0.10513 15.10728 0.017067 0.058605 -0.050409 3.51998 4.84516 15.10728 0.017067 0.058605 -0.050409 6.83910 9.10176 21.19659 0.049848 0.055152 0.020449 3.23386 4.15147 21.19659 0.049848 0.055152 0.020449 3.14879 8.11492 18.85875 0.004729 0.048537 0.107012 3.86167 1.66350 12.57861 0.114779 -0.017356 -0.207735 6.75403 3.16463 18.85875 0.004729 0.048537 0.107012 0.25644 6.61379 12.57861 0.114779 -0.017356 -0.207735 0.77583 2.34440 18.67560 0.076232 -0.054178 -0.011902 6.43234 7.65430 12.38434 0.031160 -0.043372 0.012705 4.38106 7.29470 18.67560 0.076232 -0.054178 -0.011902 2.82710 2.70401 12.38434 0.031160 -0.043372 0.012705 3.20063 8.70340 20.29206 -0.072610 0.011300 0.012604 3.85716 0.61567 11.58220 -0.024522 0.132202 0.116964 6.80587 3.75311 20.29206 -0.072610 0.011300 0.012604 0.25192 5.56596 11.58220 -0.024522 0.132202 0.116964 3.08591 9.21031 17.91687 -0.035743 0.009930 -0.032263 3.61248 1.02097 13.98485 0.037389 0.016575 0.076589 6.69115 4.26002 17.91687 -0.035743 0.009930 -0.032263 0.00725 5.97126 13.98485 0.037389 0.016575 0.076589 1.97175 7.20203 18.82264 -0.065049 -0.044532 -0.014296 5.21618 2.33824 12.69353 -0.121218 -0.043302 -0.010504 5.57698 2.25173 18.82264 -0.065049 -0.044532 -0.014296 1.61094 7.28854 12.69353 -0.121218 -0.043302 -0.010504 1.36641 0.75692 16.35245 0.083592 -0.046926 0.004859 5.39611 8.95135 14.32707 0.045308 -0.034717 0.001930 4.97164 5.70722 16.35245 0.083592 -0.046926 0.004859 1.79087 4.00106 14.32707 0.045308 -0.034717 0.001930 2.21817 4.92746 16.90003 -0.050458 -0.180484 -0.032623 4.85083 4.81780 13.64474 -0.056570 -0.095780 -0.046302 5.82340 -0.02284 16.90003 -0.050458 -0.180484 -0.032623 1.24560 9.76810 13.64474 -0.056570 -0.095780 -0.046302 0.54480 7.85397 15.77721 0.008012 -0.088619 -0.021436 6.63712 1.93060 14.73339 -0.086889 0.005718 0.001161 4.15004 2.90368 15.77721 0.008012 -0.088619 -0.021436 3.03189 6.88089 14.73339 -0.086889 0.005718 0.001161 1.14098 0.60988 20.56043 -0.088264 -0.046057 0.077141 1.23537 7.93948 21.93037 0.026996 -0.066753 -0.036422 4.74621 5.56018 20.56043 -0.088264 -0.046057 0.077141 4.84060 2.98919 21.93037 0.026996 -0.066753 -0.036422 1.58894 5.36655 20.76664 0.072642 -0.022502 0.013464 1.96640 2.71112 22.13103 0.016430 -0.021030 -0.054994 5.19417 0.41625 20.76664 0.072642 -0.022502 0.013464 5.57163 7.66142 22.13103 0.016430 -0.021030 -0.054994 3.32248 5.14978 23.11510 -0.013453 0.049183 -0.024647 3.20747 3.14022 19.47455 0.055295 0.046155 0.052168 6.92771 0.19948 23.11510 -0.013453 0.049183 -0.024647 6.81270 8.09051 19.47455 0.055295 0.046155 0.052168 1.08855 1.40151 17.02794 0.000869 0.022580 0.058681 5.72903 8.43530 13.49733 -0.040683 -0.022481 -0.014349 4.69378 6.35180 17.02794 0.000869 0.022580 0.058681 2.12379 3.48501 13.49733 -0.040683 -0.022481 -0.014349 2.01036 0.16511 16.79729 -0.085789 0.071225 -0.037803 4.72176 9.64076 14.03897 -0.032093 0.004249 0.031061 5.61559 5.11540 16.79729 -0.085789 0.071225 -0.037803 1.11652 4.69047 14.03897 -0.032093 0.004249 0.031061 1.44204 4.50531 16.47712 0.019414 0.051684 0.043459 5.73837 5.26651 13.75706 0.003889 -0.013837 -0.015202 5.04727 9.45560 16.47712 0.019414 0.051684 0.043459 2.13313 0.31622 13.75706 0.003889 -0.013837 -0.015202 1.91770 5.81869 17.15523 -0.080430 0.112927 -0.025520 4.98079 4.02914 13.05195 0.013494 0.034744 0.075166 5.52294 0.86840 17.15523 -0.080430 0.112927 -0.025520 1.37555 8.97943 13.05195 0.013494 0.034744 0.075166 1.49491 7.75179 15.52118 0.054738 0.048591 0.045629 6.07755 2.03818 13.84537 0.012456 -0.005404 0.026136 5.10015 2.80149 15.52118 0.054738 0.048591 0.045629 2.47231 6.98847 13.84537 0.012456 -0.005404 0.026136 0.14894 7.13992 15.16911 -0.015283 -0.011219 -0.014375 0.23433 2.46563 14.57468 0.047809 0.011922 0.001125 3.75417 2.18963 15.16911 -0.015283 -0.011219 -0.014375 3.83957 7.41593 14.57468 0.047809 0.011922 0.001125 0.95451 1.22228 19.76502 0.004395 -0.023619 0.003276 1.11432 6.97877 21.72347 0.035124 0.097266 0.025274 4.55974 6.17257 19.76502 0.004395 -0.023619 0.003276 4.71956 2.02848 21.72347 0.035124 0.097266 0.025274 1.94927 0.08810 20.30818 0.032881 -0.062177 0.049693 2.05421 8.17073 21.39701 -0.021353 -0.001911 -0.045462 5.55451 5.03839 20.30818 0.032881 -0.062177 0.049693 5.65945 3.22044 21.39701 -0.021353 -0.001911 -0.045462 0.80461 4.75447 20.55336 0.040712 0.093200 -0.046651 1.13541 2.99579 22.54654 -0.033944 0.011590 0.009689 4.40984 -0.19583 20.55336 0.040712 0.093200 -0.046651 4.74064 7.94608 22.54654 -0.033944 0.011590 0.009689 1.71619 5.95834 19.96493 0.062620 -0.002947 0.001301 1.70152 1.91557 21.58199 -0.004149 -0.007624 -0.070035 5.32143 1.00804 19.96493 0.062620 -0.002947 0.001301 5.30676 6.86587 21.58199 -0.004149 -0.007624 -0.070035 2.52140 5.34566 23.63558 0.071101 0.013670 -0.024190 2.44494 3.07819 18.85626 -0.017625 0.020475 -0.011474 6.12664 0.39537 23.63558 0.071101 0.013670 -0.024190 6.05018 8.02848 18.85626 -0.017625 0.020475 -0.011474 0.35424 -0.22194 23.72148 -0.033221 -0.060029 -0.002300 0.43897 7.83972 18.99716 -0.059633 -0.010627 -0.016639 3.95948 4.72836 23.72148 -0.033221 -0.060029 -0.002300 4.04420 2.88943 18.99716 -0.059633 -0.010627 -0.016639 ----------------------------------------------------------------------------------- total drift: -0.002747 -0.000368 0.012935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4506206223 eV energy without entropy= -504.4322428137 energy(sigma->0) = -504.44143172 d Force = 0.1960403E-02[-0.398E-03, 0.432E-02] d Energy = 0.1925449E-02 0.350E-04 d Force =-0.1559100E+02[-0.155E+02,-0.156E+02] d Ewald =-0.1559096E+02-0.406E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1677521E-02 (-0.5163132E+00) number of electron 319.9999975 magnetization augmentation part 24.2885242 magnetization free energy = -0.499273339372E+03 energy without entropy= -0.499258300660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1735333E-01 (-0.1108183E-01) number of electron 319.9999975 magnetization augmentation part 24.2395006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5109 0.5109 free energy = -0.499290692707E+03 energy without entropy= -0.499269386099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6760764E-02 (-0.2229127E-02) number of electron 319.9999975 magnetization augmentation part 24.3023071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 0.9928 0.2713 free energy = -0.499283931942E+03 energy without entropy= -0.499273190750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2291775E-02 (-0.1981001E-03) number of electron 319.9999975 magnetization augmentation part 24.2664657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.9319 1.0007 0.2452 free energy = -0.499281640168E+03 energy without entropy= -0.499261517808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5450799E-03 (-0.1537969E-03) number of electron 319.9999975 magnetization augmentation part 24.2928732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.2658 0.9699 0.8288 0.2376 free energy = -0.499282185248E+03 energy without entropy= -0.499268699845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9718566E-03 (-0.5098925E-04) number of electron 319.9999975 magnetization augmentation part 24.2750290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 2.2785 1.1247 1.1247 0.7120 0.2373 free energy = -0.499281213391E+03 energy without entropy= -0.499262822043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3823584E-04 (-0.5692676E-04) number of electron 319.9999975 magnetization augmentation part 24.2767420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 2.2985 1.2272 1.2272 0.7242 0.2373 0.1799 free energy = -0.499281251627E+03 energy without entropy= -0.499263170659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4108623E-04 (-0.3400571E-04) number of electron 319.9999975 magnetization augmentation part 24.2772129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.4569 1.2444 1.2444 0.8179 0.8179 0.2373 0.1738 free energy = -0.499281210541E+03 energy without entropy= -0.499263199787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1359553E-05 (-0.8260328E-06) number of electron 319.9999975 magnetization augmentation part 24.2772129 magnetization free energy = -0.499281211900E+03 energy without entropy= -0.499262996986E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4795 2 -41.4795 3 -44.6277 4 -44.6277 5 -99.8850 6 -96.0294 7 -99.8850 8 -96.0297 9 -79.6483 10 -75.7310 11 -79.6483 12 -75.7310 13 -79.8626 14 -75.3549 15 -79.8626 16 -75.3549 17 -79.2130 18 -76.1565 19 -79.2130 20 -76.1566 21 -79.5984 22 -75.9659 23 -79.5984 24 -75.9658 25 -78.3648 26 -77.0467 27 -78.3648 28 -77.0466 29 -78.7360 30 -76.4988 31 -78.7360 32 -76.4988 33 -77.4636 34 -77.3716 35 -77.4635 36 -77.3718 37 -80.5638 38 -80.5757 39 -80.5638 40 -80.5757 41 -80.5085 42 -80.8660 43 -80.5085 44 -80.8660 45 -81.7386 46 -79.8642 47 -81.7386 48 -79.8642 49 -42.3231 50 -39.5976 51 -42.3231 52 -39.5975 53 -42.1008 54 -40.1482 55 -42.1008 56 -40.1482 57 -42.4441 58 -39.7177 59 -42.4441 60 -39.7177 61 -42.5099 62 -39.7828 63 -42.5099 64 -39.7828 65 -41.1445 66 -39.5913 67 -41.1445 68 -39.5914 69 -40.3129 70 -41.1421 71 -40.3128 72 -41.1421 73 -43.2845 74 -44.1419 75 -43.2845 76 -44.1419 77 -43.9331 78 -43.7857 79 -43.9331 80 -43.7857 81 -43.4092 82 -44.9342 83 -43.4092 84 -44.9342 85 -43.6328 86 -43.8671 87 -43.6328 88 -43.8671 89 -45.5719 90 -43.2801 91 -45.5719 92 -43.2801 93 -45.4554 94 -43.0791 95 -45.4554 96 -43.0791 E-fermi : -1.8567 XC(G=0): -4.3320 alpha+bet : -3.1374 Fermi energy: -1.8567339953 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3209 2.00000 2 -28.3048 2.00000 3 -26.4000 2.00000 4 -26.3929 2.00000 5 -25.6158 2.00000 6 -25.5789 2.00000 7 -25.3567 2.00000 8 -25.3392 2.00000 9 -25.2191 2.00000 10 -25.0548 2.00000 11 -24.9460 2.00000 12 -24.9428 2.00000 13 -24.5263 2.00000 14 -24.5260 2.00000 15 -24.4480 2.00000 16 -24.4283 2.00000 17 -24.1622 2.00000 18 -24.1577 2.00000 19 -24.1429 2.00000 20 -24.1325 2.00000 21 -23.9611 2.00000 22 -23.8675 2.00000 23 -23.4614 2.00000 24 -23.4472 2.00000 25 -23.1284 2.00000 26 -23.1130 2.00000 27 -22.1943 2.00000 28 -22.1856 2.00000 29 -21.8245 2.00000 30 -21.8241 2.00000 31 -21.5883 2.00000 32 -21.4988 2.00000 33 -21.1986 2.00000 34 -21.1055 2.00000 35 -20.3566 2.00000 36 -20.3242 2.00000 37 -20.2810 2.00000 38 -20.2443 2.00000 39 -20.1435 2.00000 40 -20.0504 2.00000 41 -14.6169 2.00000 42 -14.2739 2.00000 43 -14.2552 2.00000 44 -14.2251 2.00000 45 -13.6190 2.00000 46 -13.4572 2.00000 47 -13.3101 2.00000 48 -13.2464 2.00000 49 -13.1605 2.00000 50 -12.8542 2.00000 51 -12.8069 2.00000 52 -12.7030 2.00000 53 -12.5469 2.00000 54 -12.5341 2.00000 55 -11.8421 2.00000 56 -11.7173 2.00000 57 -11.6082 2.00000 58 -11.4912 2.00000 59 -11.3960 2.00000 60 -11.3515 2.00000 61 -11.3200 2.00000 62 -11.2968 2.00000 63 -11.2008 2.00000 64 -11.0143 2.00000 65 -10.8397 2.00000 66 -10.8092 2.00000 67 -10.6047 2.00000 68 -10.5891 2.00000 69 -10.4814 2.00000 70 -10.3696 2.00000 71 -10.1511 2.00000 72 -10.0791 2.00000 73 -10.0088 2.00000 74 -9.9567 2.00000 75 -9.9393 2.00000 76 -9.9190 2.00000 77 -9.8786 2.00000 78 -9.7316 2.00000 79 -9.6145 2.00000 80 -9.6074 2.00000 81 -9.5842 2.00000 82 -9.4443 2.00000 83 -9.4266 2.00000 84 -9.3760 2.00000 85 -9.1263 2.00000 86 -8.6890 2.00000 87 -8.6480 2.00000 88 -8.5194 2.00000 89 -8.5149 2.00000 90 -8.3809 2.00000 91 -8.3732 2.00000 92 -8.3117 2.00000 93 -8.2553 2.00000 94 -8.1944 2.00000 95 -8.1514 2.00000 96 -8.1507 2.00000 97 -8.0464 2.00000 98 -8.0261 2.00000 99 -7.9406 2.00000 100 -7.8438 2.00000 101 -7.8077 2.00000 102 -7.7587 2.00000 103 -7.7312 2.00000 104 -7.7066 2.00000 105 -7.6722 2.00000 106 -7.6638 2.00000 107 -7.6123 2.00000 108 -7.5846 2.00000 109 -7.5721 2.00000 110 -7.5516 2.00000 111 -7.5055 2.00000 112 -7.4978 2.00000 113 -7.4392 2.00000 114 -7.2469 2.00000 115 -7.1052 2.00000 116 -6.9592 2.00000 117 -6.8414 2.00000 118 -6.7966 2.00000 119 -6.7234 2.00000 120 -6.6859 2.00000 121 -6.6539 2.00000 122 -6.6499 2.00000 123 -6.5011 2.00000 124 -6.4105 2.00000 125 -6.2776 2.00000 126 -6.1279 2.00000 127 -6.0206 2.00000 128 -6.0119 2.00000 129 -5.9317 2.00000 130 -5.9192 2.00000 131 -5.8813 2.00000 132 -5.8102 2.00000 133 -5.5468 2.00000 134 -5.4808 2.00000 135 -5.2416 2.00000 136 -5.2196 2.00000 137 -4.9811 2.00000 138 -4.9297 2.00000 139 -4.8546 2.00000 140 -4.6982 2.00000 141 -4.5461 2.00000 142 -4.4253 2.00000 143 -4.4103 2.00000 144 -4.3150 2.00000 145 -4.2178 2.00000 146 -4.1829 2.00000 147 -3.9461 2.00000 148 -3.9096 2.00000 149 -3.7856 2.00000 150 -3.7777 2.00000 151 -3.6924 2.00000 152 -3.6847 2.00000 153 -3.4345 2.00000 154 -3.3704 2.00000 155 -2.4928 2.00000 156 -2.4026 2.00000 157 -2.2110 2.00000 158 -2.1262 2.00000 159 -1.9278 1.95551 160 -1.8985 1.76213 161 -1.8628 1.13626 162 -0.7742 0.00000 163 -0.0489 0.00000 164 0.0129 0.00000 165 0.7058 0.00000 166 0.9567 0.00000 167 1.3427 0.00000 168 1.5791 0.00000 169 1.6692 0.00000 170 1.7196 0.00000 171 2.0295 0.00000 172 2.1038 0.00000 173 2.3804 0.00000 174 2.4391 0.00000 175 2.5975 0.00000 176 2.6731 0.00000 177 2.7229 0.00000 178 2.8094 0.00000 179 2.9481 0.00000 180 3.0539 0.00000 181 3.0728 0.00000 182 3.0963 0.00000 183 3.1400 0.00000 184 3.3198 0.00000 185 3.3413 0.00000 186 3.4256 0.00000 187 3.5678 0.00000 188 3.6196 0.00000 189 3.6651 0.00000 190 3.7741 0.00000 191 3.7846 0.00000 192 3.9020 0.00000 193 4.0197 0.00000 194 4.1586 0.00000 195 4.2082 0.00000 196 4.2208 0.00000 197 4.2214 0.00000 198 4.3699 0.00000 199 4.4584 0.00000 200 4.5182 0.00000 201 4.5600 0.00000 202 4.7268 0.00000 203 4.8600 0.00000 204 4.8725 0.00000 205 4.9785 0.00000 206 5.0214 0.00000 207 5.0908 0.00000 208 5.1554 0.00000 209 5.2382 0.00000 210 5.3533 0.00000 211 5.3695 0.00000 212 5.3733 0.00000 213 5.4623 0.00000 214 5.5312 0.00000 215 5.5345 0.00000 216 5.6281 0.00000 217 5.6617 0.00000 218 5.6736 0.00000 219 5.7184 0.00000 220 5.8018 0.00000 221 5.8071 0.00000 222 5.8289 0.00000 223 5.9107 0.00000 224 5.9750 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3147 2.00000 2 -28.3066 2.00000 3 -26.3981 2.00000 4 -26.3945 2.00000 5 -25.6071 2.00000 6 -25.5887 2.00000 7 -25.3553 2.00000 8 -25.3466 2.00000 9 -25.1799 2.00000 10 -25.0942 2.00000 11 -24.9599 2.00000 12 -24.9575 2.00000 13 -24.5770 2.00000 14 -24.5669 2.00000 15 -24.4424 2.00000 16 -24.4325 2.00000 17 -24.2032 2.00000 18 -24.1955 2.00000 19 -24.0542 2.00000 20 -24.0352 2.00000 21 -23.9236 2.00000 22 -23.8656 2.00000 23 -23.4614 2.00000 24 -23.4543 2.00000 25 -23.1231 2.00000 26 -23.1152 2.00000 27 -22.1895 2.00000 28 -22.1849 2.00000 29 -21.8500 2.00000 30 -21.8480 2.00000 31 -21.5462 2.00000 32 -21.5001 2.00000 33 -21.1718 2.00000 34 -21.1287 2.00000 35 -20.3361 2.00000 36 -20.3208 2.00000 37 -20.2934 2.00000 38 -20.2740 2.00000 39 -20.1116 2.00000 40 -20.0658 2.00000 41 -14.6089 2.00000 42 -14.4440 2.00000 43 -14.2674 2.00000 44 -14.2597 2.00000 45 -13.6172 2.00000 46 -13.5195 2.00000 47 -13.3004 2.00000 48 -13.2437 2.00000 49 -13.0024 2.00000 50 -13.0013 2.00000 51 -12.9174 2.00000 52 -12.7869 2.00000 53 -12.4922 2.00000 54 -12.3776 2.00000 55 -11.8120 2.00000 56 -11.7940 2.00000 57 -11.4944 2.00000 58 -11.4513 2.00000 59 -11.3509 2.00000 60 -11.3415 2.00000 61 -11.2041 2.00000 62 -11.2002 2.00000 63 -11.0894 2.00000 64 -10.9870 2.00000 65 -10.8172 2.00000 66 -10.7140 2.00000 67 -10.6985 2.00000 68 -10.6309 2.00000 69 -10.5083 2.00000 70 -10.4503 2.00000 71 -10.1473 2.00000 72 -10.0496 2.00000 73 -9.9568 2.00000 74 -9.9505 2.00000 75 -9.9374 2.00000 76 -9.8666 2.00000 77 -9.8066 2.00000 78 -9.7967 2.00000 79 -9.6865 2.00000 80 -9.6347 2.00000 81 -9.5600 2.00000 82 -9.4655 2.00000 83 -9.4144 2.00000 84 -9.3352 2.00000 85 -9.0978 2.00000 86 -8.8169 2.00000 87 -8.6325 2.00000 88 -8.5193 2.00000 89 -8.5097 2.00000 90 -8.4089 2.00000 91 -8.3792 2.00000 92 -8.3432 2.00000 93 -8.2298 2.00000 94 -8.1914 2.00000 95 -8.1001 2.00000 96 -8.0885 2.00000 97 -8.0213 2.00000 98 -8.0101 2.00000 99 -7.9620 2.00000 100 -7.9402 2.00000 101 -7.8581 2.00000 102 -7.8491 2.00000 103 -7.7925 2.00000 104 -7.7504 2.00000 105 -7.7170 2.00000 106 -7.6332 2.00000 107 -7.6157 2.00000 108 -7.5574 2.00000 109 -7.5494 2.00000 110 -7.5171 2.00000 111 -7.4836 2.00000 112 -7.4725 2.00000 113 -7.4500 2.00000 114 -7.3656 2.00000 115 -7.0251 2.00000 116 -6.9888 2.00000 117 -6.8038 2.00000 118 -6.7940 2.00000 119 -6.7150 2.00000 120 -6.6910 2.00000 121 -6.6889 2.00000 122 -6.6572 2.00000 123 -6.3773 2.00000 124 -6.3732 2.00000 125 -6.2274 2.00000 126 -6.1791 2.00000 127 -6.1352 2.00000 128 -6.0497 2.00000 129 -5.9289 2.00000 130 -5.9280 2.00000 131 -5.8988 2.00000 132 -5.8977 2.00000 133 -5.5751 2.00000 134 -5.5214 2.00000 135 -5.2268 2.00000 136 -5.2072 2.00000 137 -4.9811 2.00000 138 -4.9542 2.00000 139 -4.8537 2.00000 140 -4.7824 2.00000 141 -4.5035 2.00000 142 -4.4572 2.00000 143 -4.3544 2.00000 144 -4.2999 2.00000 145 -4.2370 2.00000 146 -4.2290 2.00000 147 -3.9345 2.00000 148 -3.9294 2.00000 149 -3.7775 2.00000 150 -3.7612 2.00000 151 -3.7045 2.00000 152 -3.6947 2.00000 153 -3.4092 2.00000 154 -3.3753 2.00000 155 -2.4624 2.00000 156 -2.4185 2.00000 157 -2.1858 2.00000 158 -2.1444 2.00000 159 -1.9266 1.95184 160 -1.9119 1.88112 161 -1.5094 0.00000 162 -0.7487 0.00000 163 -0.1901 0.00000 164 0.2223 0.00000 165 0.4848 0.00000 166 0.6884 0.00000 167 1.1973 0.00000 168 1.4231 0.00000 169 1.5273 0.00000 170 1.9450 0.00000 171 2.0515 0.00000 172 2.2946 0.00000 173 2.3648 0.00000 174 2.5212 0.00000 175 2.6049 0.00000 176 2.6602 0.00000 177 2.7814 0.00000 178 2.8592 0.00000 179 3.0613 0.00000 180 3.1035 0.00000 181 3.1407 0.00000 182 3.2508 0.00000 183 3.2753 0.00000 184 3.3071 0.00000 185 3.3807 0.00000 186 3.4063 0.00000 187 3.4954 0.00000 188 3.6614 0.00000 189 3.7579 0.00000 190 3.7716 0.00000 191 3.8405 0.00000 192 3.8761 0.00000 193 4.0300 0.00000 194 4.0902 0.00000 195 4.1433 0.00000 196 4.3223 0.00000 197 4.4323 0.00000 198 4.4736 0.00000 199 4.4948 0.00000 200 4.5873 0.00000 201 4.6294 0.00000 202 4.6693 0.00000 203 4.7659 0.00000 204 4.7671 0.00000 205 4.7933 0.00000 206 4.9904 0.00000 207 5.0111 0.00000 208 5.1509 0.00000 209 5.1562 0.00000 210 5.2326 0.00000 211 5.3516 0.00000 212 5.4057 0.00000 213 5.4257 0.00000 214 5.4570 0.00000 215 5.5116 0.00000 216 5.5838 0.00000 217 5.6769 0.00000 218 5.6824 0.00000 219 5.7343 0.00000 220 5.7630 0.00000 221 5.8680 0.00000 222 5.8751 0.00000 223 5.9774 0.00000 224 6.0258 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3129 2.00000 2 -28.3129 2.00000 3 -26.3964 2.00000 4 -26.3964 2.00000 5 -25.5953 2.00000 6 -25.5953 2.00000 7 -25.3723 2.00000 8 -25.3723 2.00000 9 -25.0932 2.00000 10 -25.0932 2.00000 11 -24.9692 2.00000 12 -24.9692 2.00000 13 -24.5259 2.00000 14 -24.5259 2.00000 15 -24.4383 2.00000 16 -24.4381 2.00000 17 -24.1606 2.00000 18 -24.1606 2.00000 19 -24.1382 2.00000 20 -24.1382 2.00000 21 -23.9094 2.00000 22 -23.9094 2.00000 23 -23.4547 2.00000 24 -23.4547 2.00000 25 -23.1212 2.00000 26 -23.1212 2.00000 27 -22.1903 2.00000 28 -22.1902 2.00000 29 -21.8250 2.00000 30 -21.8249 2.00000 31 -21.5422 2.00000 32 -21.5421 2.00000 33 -21.1560 2.00000 34 -21.1560 2.00000 35 -20.3365 2.00000 36 -20.3364 2.00000 37 -20.2628 2.00000 38 -20.2627 2.00000 39 -20.0972 2.00000 40 -20.0971 2.00000 41 -14.4702 2.00000 42 -14.4702 2.00000 43 -14.2635 2.00000 44 -14.2635 2.00000 45 -13.3858 2.00000 46 -13.3858 2.00000 47 -13.3152 2.00000 48 -13.3152 2.00000 49 -13.0679 2.00000 50 -13.0679 2.00000 51 -12.7777 2.00000 52 -12.7777 2.00000 53 -12.5780 2.00000 54 -12.5780 2.00000 55 -11.6976 2.00000 56 -11.6976 2.00000 57 -11.5416 2.00000 58 -11.5416 2.00000 59 -11.4343 2.00000 60 -11.4343 2.00000 61 -11.2522 2.00000 62 -11.2522 2.00000 63 -11.1062 2.00000 64 -11.1062 2.00000 65 -10.7645 2.00000 66 -10.7644 2.00000 67 -10.6500 2.00000 68 -10.6500 2.00000 69 -10.5682 2.00000 70 -10.5682 2.00000 71 -10.0850 2.00000 72 -10.0850 2.00000 73 -9.9859 2.00000 74 -9.9859 2.00000 75 -9.8964 2.00000 76 -9.8964 2.00000 77 -9.6536 2.00000 78 -9.6536 2.00000 79 -9.6089 2.00000 80 -9.6088 2.00000 81 -9.6013 2.00000 82 -9.6013 2.00000 83 -9.4368 2.00000 84 -9.4368 2.00000 85 -8.9500 2.00000 86 -8.9499 2.00000 87 -8.5686 2.00000 88 -8.5686 2.00000 89 -8.4211 2.00000 90 -8.4211 2.00000 91 -8.3294 2.00000 92 -8.3294 2.00000 93 -8.2635 2.00000 94 -8.2635 2.00000 95 -8.1134 2.00000 96 -8.1134 2.00000 97 -8.0211 2.00000 98 -8.0211 2.00000 99 -7.8969 2.00000 100 -7.8968 2.00000 101 -7.8121 2.00000 102 -7.8121 2.00000 103 -7.6579 2.00000 104 -7.6579 2.00000 105 -7.6320 2.00000 106 -7.6320 2.00000 107 -7.5890 2.00000 108 -7.5889 2.00000 109 -7.5655 2.00000 110 -7.5655 2.00000 111 -7.5422 2.00000 112 -7.5422 2.00000 113 -7.3729 2.00000 114 -7.3729 2.00000 115 -7.0753 2.00000 116 -7.0752 2.00000 117 -6.8523 2.00000 118 -6.8523 2.00000 119 -6.7256 2.00000 120 -6.7256 2.00000 121 -6.6274 2.00000 122 -6.6274 2.00000 123 -6.4185 2.00000 124 -6.4184 2.00000 125 -6.1316 2.00000 126 -6.1316 2.00000 127 -6.0708 2.00000 128 -6.0708 2.00000 129 -5.9294 2.00000 130 -5.9294 2.00000 131 -5.8440 2.00000 132 -5.8440 2.00000 133 -5.5069 2.00000 134 -5.5069 2.00000 135 -5.2405 2.00000 136 -5.2405 2.00000 137 -4.9537 2.00000 138 -4.9537 2.00000 139 -4.7558 2.00000 140 -4.7558 2.00000 141 -4.4776 2.00000 142 -4.4775 2.00000 143 -4.3623 2.00000 144 -4.3622 2.00000 145 -4.2341 2.00000 146 -4.2341 2.00000 147 -3.9280 2.00000 148 -3.9279 2.00000 149 -3.7607 2.00000 150 -3.7606 2.00000 151 -3.7116 2.00000 152 -3.7115 2.00000 153 -3.3993 2.00000 154 -3.3993 2.00000 155 -2.4431 2.00000 156 -2.4430 2.00000 157 -2.1680 2.00000 158 -2.1679 2.00000 159 -1.9161 1.90672 160 -1.9159 1.90602 161 -1.4770 0.00000 162 -1.4770 0.00000 163 0.3260 0.00000 164 0.3260 0.00000 165 0.9438 0.00000 166 0.9438 0.00000 167 1.2101 0.00000 168 1.2101 0.00000 169 1.5423 0.00000 170 1.5423 0.00000 171 1.9294 0.00000 172 1.9294 0.00000 173 2.3940 0.00000 174 2.3940 0.00000 175 2.7268 0.00000 176 2.7268 0.00000 177 2.8350 0.00000 178 2.8350 0.00000 179 3.0670 0.00000 180 3.0670 0.00000 181 3.1394 0.00000 182 3.1394 0.00000 183 3.2185 0.00000 184 3.2185 0.00000 185 3.4310 0.00000 186 3.4310 0.00000 187 3.5864 0.00000 188 3.5864 0.00000 189 3.7422 0.00000 190 3.7422 0.00000 191 3.8932 0.00000 192 3.8932 0.00000 193 4.2099 0.00000 194 4.2100 0.00000 195 4.2853 0.00000 196 4.2853 0.00000 197 4.3297 0.00000 198 4.3297 0.00000 199 4.4565 0.00000 200 4.4565 0.00000 201 4.6664 0.00000 202 4.6665 0.00000 203 4.7938 0.00000 204 4.7938 0.00000 205 4.8875 0.00000 206 4.8875 0.00000 207 4.9982 0.00000 208 4.9982 0.00000 209 5.0676 0.00000 210 5.0676 0.00000 211 5.2769 0.00000 212 5.2770 0.00000 213 5.4441 0.00000 214 5.4442 0.00000 215 5.5775 0.00000 216 5.5775 0.00000 217 5.6323 0.00000 218 5.6323 0.00000 219 5.7121 0.00000 220 5.7121 0.00000 221 5.7907 0.00000 222 5.7907 0.00000 223 5.8914 0.00000 224 5.8914 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3115 2.00000 2 -28.3098 2.00000 3 -26.3970 2.00000 4 -26.3956 2.00000 5 -25.6032 2.00000 6 -25.5850 2.00000 7 -25.3833 2.00000 8 -25.3669 2.00000 9 -25.0935 2.00000 10 -25.0923 2.00000 11 -25.0041 2.00000 12 -24.9540 2.00000 13 -24.5794 2.00000 14 -24.5771 2.00000 15 -24.4379 2.00000 16 -24.4370 2.00000 17 -24.2002 2.00000 18 -24.1973 2.00000 19 -24.0646 2.00000 20 -24.0112 2.00000 21 -23.9357 2.00000 22 -23.8626 2.00000 23 -23.4586 2.00000 24 -23.4569 2.00000 25 -23.1259 2.00000 26 -23.1127 2.00000 27 -22.1891 2.00000 28 -22.1854 2.00000 29 -21.8588 2.00000 30 -21.8433 2.00000 31 -21.5365 2.00000 32 -21.4992 2.00000 33 -21.1852 2.00000 34 -21.1217 2.00000 35 -20.3353 2.00000 36 -20.3240 2.00000 37 -20.2898 2.00000 38 -20.2771 2.00000 39 -20.1087 2.00000 40 -20.0667 2.00000 41 -14.5567 2.00000 42 -14.5275 2.00000 43 -14.2682 2.00000 44 -14.2601 2.00000 45 -13.5093 2.00000 46 -13.4221 2.00000 47 -13.3187 2.00000 48 -13.2967 2.00000 49 -13.0876 2.00000 50 -13.0697 2.00000 51 -12.8811 2.00000 52 -12.8061 2.00000 53 -12.5419 2.00000 54 -12.3789 2.00000 55 -11.7199 2.00000 56 -11.6347 2.00000 57 -11.5482 2.00000 58 -11.5015 2.00000 59 -11.4414 2.00000 60 -11.2974 2.00000 61 -11.2349 2.00000 62 -11.1829 2.00000 63 -11.0272 2.00000 64 -11.0220 2.00000 65 -10.8166 2.00000 66 -10.7374 2.00000 67 -10.7089 2.00000 68 -10.6164 2.00000 69 -10.5540 2.00000 70 -10.4777 2.00000 71 -10.0606 2.00000 72 -10.0554 2.00000 73 -9.9788 2.00000 74 -9.9408 2.00000 75 -9.8910 2.00000 76 -9.8848 2.00000 77 -9.8415 2.00000 78 -9.7404 2.00000 79 -9.6800 2.00000 80 -9.6033 2.00000 81 -9.5547 2.00000 82 -9.5203 2.00000 83 -9.4118 2.00000 84 -9.3463 2.00000 85 -9.0205 2.00000 86 -9.0190 2.00000 87 -8.6255 2.00000 88 -8.5349 2.00000 89 -8.4566 2.00000 90 -8.4351 2.00000 91 -8.4137 2.00000 92 -8.3558 2.00000 93 -8.2272 2.00000 94 -8.1767 2.00000 95 -8.1399 2.00000 96 -8.0706 2.00000 97 -8.0189 2.00000 98 -7.9946 2.00000 99 -7.9599 2.00000 100 -7.9103 2.00000 101 -7.8247 2.00000 102 -7.7917 2.00000 103 -7.7206 2.00000 104 -7.7105 2.00000 105 -7.6682 2.00000 106 -7.6532 2.00000 107 -7.5882 2.00000 108 -7.5801 2.00000 109 -7.5528 2.00000 110 -7.5413 2.00000 111 -7.4890 2.00000 112 -7.4724 2.00000 113 -7.4131 2.00000 114 -7.3952 2.00000 115 -7.1143 2.00000 116 -7.0572 2.00000 117 -6.8902 2.00000 118 -6.8044 2.00000 119 -6.7263 2.00000 120 -6.7047 2.00000 121 -6.6592 2.00000 122 -6.5518 2.00000 123 -6.4400 2.00000 124 -6.2704 2.00000 125 -6.2047 2.00000 126 -6.1886 2.00000 127 -6.1431 2.00000 128 -6.1182 2.00000 129 -5.9373 2.00000 130 -5.9266 2.00000 131 -5.8975 2.00000 132 -5.8894 2.00000 133 -5.6011 2.00000 134 -5.4789 2.00000 135 -5.2188 2.00000 136 -5.2015 2.00000 137 -4.9673 2.00000 138 -4.9614 2.00000 139 -4.8203 2.00000 140 -4.8170 2.00000 141 -4.4974 2.00000 142 -4.4550 2.00000 143 -4.3790 2.00000 144 -4.3135 2.00000 145 -4.2271 2.00000 146 -4.2121 2.00000 147 -3.9415 2.00000 148 -3.9187 2.00000 149 -3.7962 2.00000 150 -3.7547 2.00000 151 -3.7232 2.00000 152 -3.6865 2.00000 153 -3.3937 2.00000 154 -3.3819 2.00000 155 -2.4762 2.00000 156 -2.4155 2.00000 157 -2.1845 2.00000 158 -2.1367 2.00000 159 -1.9197 1.92513 160 -1.9164 1.90860 161 -1.1806 0.00000 162 -1.1743 0.00000 163 -0.2144 0.00000 164 -0.0102 0.00000 165 0.7542 0.00000 166 0.9049 0.00000 167 1.2473 0.00000 168 1.6455 0.00000 169 1.7248 0.00000 170 1.7613 0.00000 171 1.9481 0.00000 172 1.9895 0.00000 173 2.4623 0.00000 174 2.5352 0.00000 175 2.5700 0.00000 176 2.7283 0.00000 177 2.7885 0.00000 178 2.8204 0.00000 179 2.9562 0.00000 180 2.9661 0.00000 181 3.2006 0.00000 182 3.2431 0.00000 183 3.2492 0.00000 184 3.3157 0.00000 185 3.3656 0.00000 186 3.3849 0.00000 187 3.5506 0.00000 188 3.5660 0.00000 189 3.6497 0.00000 190 3.7287 0.00000 191 3.8633 0.00000 192 3.8775 0.00000 193 3.9919 0.00000 194 4.1194 0.00000 195 4.2412 0.00000 196 4.2969 0.00000 197 4.3702 0.00000 198 4.4385 0.00000 199 4.4856 0.00000 200 4.5103 0.00000 201 4.6974 0.00000 202 4.7579 0.00000 203 4.8483 0.00000 204 4.8832 0.00000 205 4.9331 0.00000 206 4.9874 0.00000 207 5.0535 0.00000 208 5.0985 0.00000 209 5.2159 0.00000 210 5.2197 0.00000 211 5.2951 0.00000 212 5.3858 0.00000 213 5.4533 0.00000 214 5.4860 0.00000 215 5.5379 0.00000 216 5.5759 0.00000 217 5.6373 0.00000 218 5.6527 0.00000 219 5.6848 0.00000 220 5.7600 0.00000 221 5.7634 0.00000 222 5.8721 0.00000 223 5.8800 0.00000 224 5.9724 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.682 30.951 -0.000 0.011 -0.008 -0.000 0.024 -0.016 -0.000 -0.000 6.922 0.001 -0.000 10.355 0.001 -0.001 0.002 0.011 0.001 6.923 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 -0.000 -0.000 10.355 0.001 -0.001 14.571 0.002 -0.001 0.006 0.024 0.001 10.356 0.001 0.002 14.573 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.908 -0.043 -0.003 -0.040 0.025 -0.000 0.005 -0.004 0.008 0.006 -0.009 -0.014 0.015 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.040 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.025 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.015 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289374 Edisp (eV): -5.17926 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78409.48420 78408.79857-85008.49506 -228.18231 620.93176 100.36892 Hartree 83170.54112 83364.13891-77449.30958 -85.72317 290.02465 81.71228 E(xc) -1469.41369 -1470.59298 -1472.43048 -0.78507 1.72694 0.15020 Local ************************158126.83886 277.73397 -827.83071 -183.64012 n-local -844.06796 -838.21926 -852.45760 -1.81193 2.69532 0.71158 augment 205.37932 212.59712 217.77362 2.31602 -5.49847 0.23267 Kinetic 6043.74947 6133.83219 6227.18740 35.96553 -81.56020 1.74587 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69431 -6.83601 -5.82706 0.02849 0.18382 -0.02337 ------------------------------------------------------------------------------------- Total 2.65219 -4.04172 -3.98124 -0.45847 0.67311 1.25802 in kB 2.28938 -3.48882 -3.43662 -0.39575 0.58103 1.08593 external pressure = -1.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.444E+01 -.316E+01 0.148E+03 -.356E+01 0.313E+01 -.149E+03 -.893E+00 0.675E-01 0.134E+01 -.146E-03 0.200E-05 -.905E-02 0.444E+01 -.316E+01 0.148E+03 -.356E+01 0.313E+01 -.149E+03 -.893E+00 0.675E-01 0.134E+01 -.742E-05 -.751E-03 -.912E-02 0.275E+01 -.472E+01 -.278E+03 -.287E+01 0.400E+01 0.276E+03 0.167E+00 0.777E+00 0.117E+01 0.365E-03 -.894E-04 -.642E-02 0.275E+01 -.472E+01 -.278E+03 -.287E+01 0.400E+01 0.276E+03 0.167E+00 0.777E+00 0.117E+01 0.366E-03 -.105E-03 -.643E-02 -.699E+00 -.112E+02 -.283E+03 0.145E+00 0.131E+02 0.278E+03 0.504E+00 -.173E+01 0.514E+01 -.419E-03 -.106E-03 -.255E-01 0.458E+01 0.740E+01 0.990E+03 -.596E+01 -.965E+01 -.996E+03 0.139E+01 0.233E+01 0.607E+01 0.331E-02 0.151E-02 -.234E-01 -.699E+00 -.112E+02 -.283E+03 0.145E+00 0.131E+02 0.278E+03 0.504E+00 -.173E+01 0.514E+01 -.446E-03 -.231E-03 -.257E-01 0.458E+01 0.740E+01 0.990E+03 -.596E+01 -.965E+01 -.996E+03 0.139E+01 0.233E+01 0.607E+01 0.278E-02 0.105E-02 -.194E-01 -.184E+03 0.109E+03 -.189E+03 0.219E+03 -.131E+03 0.180E+03 -.354E+02 0.215E+02 0.960E+01 0.116E-03 -.220E-03 -.243E-01 0.206E+03 -.167E+03 0.110E+04 -.237E+03 0.197E+03 -.111E+04 0.310E+02 -.301E+02 0.142E+02 0.539E-02 -.504E-02 -.827E-02 -.184E+03 0.109E+03 -.189E+03 0.219E+03 -.131E+03 0.180E+03 -.354E+02 0.215E+02 0.960E+01 0.103E-03 -.193E-03 -.241E-01 0.206E+03 -.167E+03 0.110E+04 -.237E+03 0.197E+03 -.111E+04 0.310E+02 -.301E+02 0.142E+02 0.844E-02 -.933E-02 -.887E-02 -.242E+02 -.887E+02 -.834E+03 0.266E+02 0.100E+03 0.866E+03 -.239E+01 -.114E+02 -.328E+02 -.221E-02 0.392E-02 -.225E-01 -.578E+00 0.217E+03 0.127E+04 0.521E+00 -.255E+03 -.131E+04 0.304E-01 0.383E+02 0.377E+02 0.241E-02 0.116E-01 0.853E-02 -.242E+02 -.887E+02 -.834E+03 0.266E+02 0.100E+03 0.866E+03 -.239E+01 -.114E+02 -.328E+02 -.221E-02 0.385E-02 -.225E-01 -.578E+00 0.217E+03 0.127E+04 0.521E+00 -.255E+03 -.131E+04 0.304E-01 0.383E+02 0.377E+02 0.208E-02 0.647E-02 0.661E-02 -.789E+00 -.194E+03 0.704E+02 0.518E+00 0.232E+03 -.103E+03 0.257E+00 -.379E+02 0.328E+02 -.373E-02 -.255E-02 -.270E-01 0.550E+02 0.115E+03 0.499E+03 -.609E+02 -.129E+03 -.469E+03 0.591E+01 0.142E+02 -.303E+02 0.547E-02 0.737E-02 -.307E-01 -.789E+00 -.194E+03 0.704E+02 0.518E+00 0.232E+03 -.103E+03 0.257E+00 -.379E+02 0.328E+02 -.380E-02 -.293E-02 -.271E-01 0.550E+02 0.115E+03 0.499E+03 -.609E+02 -.129E+03 -.469E+03 0.591E+01 0.142E+02 -.303E+02 0.446E-02 0.442E-02 -.259E-01 0.177E+03 0.141E+03 -.241E+03 -.210E+03 -.168E+03 0.235E+03 0.327E+02 0.268E+02 0.550E+01 -.150E-03 0.115E-03 -.206E-01 -.249E+03 -.915E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.183E+02 0.609E+01 -.138E-01 -.573E-02 -.143E-01 0.177E+03 0.141E+03 -.241E+03 -.210E+03 -.168E+03 0.235E+03 0.327E+02 0.268E+02 0.550E+01 -.188E-03 0.106E-03 -.208E-01 -.249E+03 -.915E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.183E+02 0.609E+01 -.108E-01 -.323E-02 -.129E-01 -.242E+02 -.234E+02 0.236E+03 0.168E+02 0.242E+02 -.275E+03 0.744E+01 -.726E+00 0.392E+02 0.180E-02 -.746E-03 -.264E-01 0.298E+02 0.368E+02 0.571E+03 -.239E+02 -.469E+02 -.544E+03 -.592E+01 0.102E+02 -.272E+02 0.137E-02 0.215E-03 -.259E-01 -.242E+02 -.234E+02 0.236E+03 0.168E+02 0.242E+02 -.275E+03 0.744E+01 -.726E+00 0.392E+02 0.159E-02 -.155E-02 -.260E-01 0.298E+02 0.368E+02 0.571E+03 -.239E+02 -.469E+02 -.544E+03 -.592E+01 0.102E+02 -.272E+02 0.306E-02 -.321E-02 -.266E-01 -.268E+02 0.353E+02 0.636E+02 0.644E+02 -.536E+02 -.537E+02 -.376E+02 0.184E+02 -.982E+01 -.425E-02 -.565E-02 -.283E-01 0.530E+02 -.563E+02 0.792E+03 -.792E+02 0.687E+02 -.784E+03 0.262E+02 -.124E+02 -.711E+01 -.201E-02 -.108E-01 -.230E-01 -.268E+02 0.353E+02 0.636E+02 0.644E+02 -.536E+02 -.537E+02 -.376E+02 0.184E+02 -.982E+01 -.445E-02 -.490E-02 -.285E-01 0.530E+02 -.563E+02 0.792E+03 -.792E+02 0.687E+02 -.784E+03 0.262E+02 -.124E+02 -.711E+01 -.602E-03 -.602E-02 -.232E-01 0.383E+02 -.198E+02 0.198E+03 -.572E+02 0.378E+02 -.170E+03 0.188E+02 -.180E+02 -.278E+02 0.143E-03 -.454E-02 -.293E-01 -.484E+02 -.965E+01 0.493E+03 0.335E+02 -.631E+01 -.469E+03 0.149E+02 0.160E+02 -.244E+02 -.612E-02 -.112E-02 -.272E-01 0.383E+02 -.198E+02 0.198E+03 -.572E+02 0.378E+02 -.170E+03 0.188E+02 -.180E+02 -.278E+02 0.169E-03 -.521E-02 -.311E-01 -.484E+02 -.965E+01 0.493E+03 0.335E+02 -.631E+01 -.469E+03 0.149E+02 0.160E+02 -.244E+02 -.496E-02 -.160E-02 -.250E-01 0.875E+01 0.306E+01 -.743E+03 -.261E+02 -.146E+01 0.771E+03 0.173E+02 -.165E+01 -.272E+02 -.270E-02 -.682E-03 -.239E-01 0.796E+01 0.149E+00 -.107E+04 -.243E+02 0.208E+02 0.110E+04 0.163E+02 -.209E+02 -.270E+02 0.248E-02 -.384E-02 -.195E-01 0.875E+01 0.306E+01 -.743E+03 -.261E+02 -.146E+01 0.771E+03 0.173E+02 -.165E+01 -.272E+02 -.270E-02 -.740E-03 -.239E-01 0.796E+01 0.149E+00 -.107E+04 -.243E+02 0.208E+02 0.110E+04 0.163E+02 -.209E+02 -.270E+02 0.248E-02 -.386E-02 -.195E-01 0.179E+01 -.461E+01 -.804E+03 0.116E+02 0.695E+01 0.833E+03 -.133E+02 -.237E+01 -.287E+02 0.180E-02 0.169E-02 -.211E-01 -.294E+02 0.144E+02 -.105E+04 0.662E+02 -.523E+01 0.106E+04 -.369E+02 -.921E+01 -.540E+01 0.593E-02 -.321E-03 -.199E-01 0.179E+01 -.461E+01 -.804E+03 0.116E+02 0.695E+01 0.833E+03 -.133E+02 -.237E+01 -.287E+02 0.179E-02 0.175E-02 -.211E-01 -.294E+02 0.144E+02 -.105E+04 0.662E+02 -.523E+01 0.106E+04 -.369E+02 -.921E+01 -.540E+01 0.593E-02 -.313E-03 -.198E-01 -.644E+01 -.437E+02 -.108E+04 0.144E+02 0.560E+02 0.104E+04 -.793E+01 -.123E+02 0.387E+02 0.969E-02 -.247E-02 -.124E-01 0.871E+01 -.338E+00 -.443E+03 -.983E+01 0.553E+01 0.472E+03 0.113E+01 -.515E+01 -.285E+02 -.508E-03 0.463E-02 -.239E-01 -.644E+01 -.437E+02 -.108E+04 0.144E+02 0.560E+02 0.104E+04 -.793E+01 -.123E+02 0.387E+02 0.969E-02 -.245E-02 -.124E-01 0.871E+01 -.338E+00 -.443E+03 -.983E+01 0.553E+01 0.472E+03 0.113E+01 -.515E+01 -.285E+02 -.521E-03 0.471E-02 -.237E-01 0.131E+02 -.470E+02 -.267E+02 -.155E+02 0.527E+02 0.324E+02 0.245E+01 -.563E+01 -.560E+01 0.972E-04 0.127E-03 -.418E-02 0.207E+01 0.176E+02 0.171E+03 -.175E+00 -.208E+02 -.176E+03 -.196E+01 0.310E+01 0.491E+01 0.103E-02 -.504E-03 -.448E-02 0.131E+02 -.470E+02 -.267E+02 -.155E+02 0.527E+02 0.324E+02 0.245E+01 -.563E+01 -.560E+01 0.836E-04 0.745E-04 -.411E-02 0.207E+01 0.176E+02 0.171E+03 -.175E+00 -.208E+02 -.176E+03 -.196E+01 0.310E+01 0.491E+01 0.165E-02 -.133E-02 -.492E-02 -.453E+02 0.344E+02 -.259E+01 0.507E+02 -.395E+02 0.618E+01 -.543E+01 0.503E+01 -.353E+01 0.129E-03 0.195E-04 -.432E-02 0.365E+02 -.210E+02 0.127E+03 -.414E+02 0.258E+02 -.129E+03 0.481E+01 -.487E+01 0.197E+01 -.217E-03 0.109E-02 -.466E-02 -.453E+02 0.344E+02 -.259E+01 0.507E+02 -.395E+02 0.618E+01 -.543E+01 0.503E+01 -.353E+01 0.929E-04 -.105E-03 -.429E-02 0.365E+02 -.210E+02 0.127E+03 -.414E+02 0.258E+02 -.129E+03 0.481E+01 -.487E+01 0.197E+01 0.197E-05 0.344E-03 -.432E-02 0.608E+02 0.346E+02 0.586E+02 -.672E+02 -.383E+02 -.622E+02 0.645E+01 0.375E+01 0.364E+01 0.183E-03 -.551E-04 -.429E-02 -.370E+02 -.197E+02 0.115E+03 0.434E+02 0.230E+02 -.114E+03 -.634E+01 -.336E+01 -.840E+00 0.273E-03 -.296E-03 -.398E-02 0.608E+02 0.346E+02 0.586E+02 -.672E+02 -.383E+02 -.622E+02 0.645E+01 0.375E+01 0.364E+01 0.147E-03 0.110E-03 -.430E-02 -.370E+02 -.197E+02 0.115E+03 0.434E+02 0.230E+02 -.114E+03 -.634E+01 -.336E+01 -.840E+00 0.722E-03 0.414E-03 -.432E-02 0.268E+02 -.618E+02 -.813E+01 -.293E+02 0.693E+02 0.103E+02 0.238E+01 -.760E+01 -.217E+01 -.201E-03 -.103E-03 -.442E-02 -.121E+02 0.289E+02 0.195E+03 0.131E+02 -.350E+02 -.200E+03 -.890E+00 0.604E+01 0.464E+01 -.511E-03 -.243E-02 -.292E-02 0.268E+02 -.618E+02 -.813E+01 -.293E+02 0.693E+02 0.103E+02 0.238E+01 -.760E+01 -.217E+01 -.226E-03 -.239E-04 -.451E-02 -.121E+02 0.289E+02 0.195E+03 0.131E+02 -.350E+02 -.200E+03 -.890E+00 0.604E+01 0.464E+01 -.141E-03 -.117E-02 -.289E-02 -.670E+02 -.958E+00 0.635E+02 0.747E+02 0.202E+00 -.655E+02 -.759E+01 0.765E+00 0.202E+01 -.364E-04 -.251E-03 -.487E-02 -.254E+01 -.273E+01 0.156E+03 -.239E+00 0.320E+01 -.161E+03 0.280E+01 -.461E+00 0.449E+01 -.218E-02 0.270E-03 -.559E-02 -.670E+02 -.958E+00 0.635E+02 0.747E+02 0.202E+00 -.655E+02 -.759E+01 0.765E+00 0.202E+01 -.118E-03 -.380E-03 -.524E-02 -.254E+01 -.273E+01 0.156E+03 -.239E+00 0.320E+01 -.161E+03 0.280E+01 -.461E+00 0.449E+01 -.160E-02 0.198E-03 -.490E-02 0.329E+02 0.377E+02 0.815E+02 -.357E+02 -.425E+02 -.855E+02 0.278E+01 0.479E+01 0.398E+01 0.187E-03 -.183E-03 -.501E-02 -.601E+02 -.413E+02 0.106E+03 0.668E+02 0.457E+02 -.108E+03 -.668E+01 -.440E+01 0.124E+01 -.112E-03 0.171E-05 -.438E-02 0.329E+02 0.377E+02 0.815E+02 -.357E+02 -.425E+02 -.855E+02 0.278E+01 0.479E+01 0.398E+01 0.248E-03 -.194E-03 -.553E-02 -.601E+02 -.413E+02 0.106E+03 0.668E+02 0.457E+02 -.108E+03 -.668E+01 -.440E+01 0.124E+01 -.845E-05 0.134E-03 -.414E-02 0.469E+01 -.161E+02 -.477E+02 -.592E+01 0.200E+02 0.426E+02 0.124E+01 -.393E+01 0.508E+01 -.123E-03 0.738E-05 -.405E-02 0.164E+02 0.686E+02 -.156E+03 -.173E+02 -.762E+02 0.155E+03 0.100E+01 0.761E+01 0.166E+01 0.141E-03 0.502E-03 -.293E-02 0.469E+01 -.161E+02 -.477E+02 -.592E+01 0.200E+02 0.426E+02 0.124E+01 -.393E+01 0.508E+01 -.125E-03 -.347E-05 -.404E-02 0.164E+02 0.686E+02 -.156E+03 -.173E+02 -.762E+02 0.155E+03 0.100E+01 0.761E+01 0.166E+01 0.140E-03 0.502E-03 -.294E-02 -.501E+02 0.170E+02 -.938E+02 0.563E+02 -.210E+02 0.920E+02 -.617E+01 0.397E+01 0.185E+01 -.191E-05 -.191E-03 -.396E-02 -.499E+02 -.131E+02 -.138E+03 0.559E+02 0.150E+02 0.135E+03 -.598E+01 -.183E+01 0.378E+01 -.253E-03 -.292E-03 -.314E-02 -.501E+02 0.170E+02 -.938E+02 0.563E+02 -.210E+02 0.920E+02 -.617E+01 0.397E+01 0.185E+01 -.370E-05 -.204E-03 -.396E-02 -.499E+02 -.131E+02 -.138E+03 0.559E+02 0.150E+02 0.135E+03 -.598E+01 -.183E+01 0.378E+01 -.254E-03 -.295E-03 -.315E-02 0.377E+02 0.190E+02 -.114E+03 -.428E+02 -.229E+02 0.113E+03 0.515E+01 0.403E+01 0.131E+01 -.332E-03 -.250E-03 -.390E-02 0.699E+02 -.247E+02 -.218E+03 -.770E+02 0.272E+02 0.222E+03 0.705E+01 -.252E+01 -.364E+01 -.657E-03 0.933E-04 -.141E-02 0.377E+02 0.190E+02 -.114E+03 -.428E+02 -.229E+02 0.113E+03 0.515E+01 0.403E+01 0.131E+01 -.333E-03 -.238E-03 -.390E-02 0.699E+02 -.247E+02 -.218E+03 -.770E+02 0.272E+02 0.222E+03 0.705E+01 -.252E+01 -.364E+01 -.658E-03 0.946E-04 -.140E-02 -.228E+01 -.223E+02 -.480E+02 0.333E+01 0.266E+02 0.422E+02 -.101E+01 -.431E+01 0.579E+01 0.195E-03 0.450E-03 -.409E-02 0.814E+01 0.489E+02 -.130E+03 -.995E+01 -.547E+02 0.126E+03 0.181E+01 0.584E+01 0.402E+01 0.917E-04 -.235E-03 -.338E-02 -.228E+01 -.223E+02 -.480E+02 0.333E+01 0.266E+02 0.422E+02 -.101E+01 -.431E+01 0.579E+01 0.193E-03 0.461E-03 -.410E-02 0.814E+01 0.489E+02 -.130E+03 -.995E+01 -.547E+02 0.126E+03 0.181E+01 0.584E+01 0.402E+01 0.911E-04 -.236E-03 -.337E-02 0.707E+02 -.214E+02 -.226E+03 -.776E+02 0.233E+02 0.231E+03 0.693E+01 -.188E+01 -.425E+01 -.964E-03 0.297E-03 0.952E-03 0.372E+02 0.175E+01 -.357E+00 -.436E+02 -.225E+01 -.468E+01 0.632E+01 0.497E+00 0.500E+01 -.172E-03 0.592E-04 -.418E-02 0.707E+02 -.214E+02 -.226E+03 -.776E+02 0.233E+02 0.231E+03 0.693E+01 -.188E+01 -.425E+01 -.965E-03 0.298E-03 0.951E-03 0.372E+02 0.175E+01 -.357E+00 -.436E+02 -.225E+01 -.468E+01 0.632E+01 0.497E+00 0.500E+01 -.178E-03 0.782E-04 -.415E-02 -.566E+02 0.319E+02 -.235E+03 0.621E+02 -.356E+02 0.240E+03 -.557E+01 0.366E+01 -.502E+01 0.112E-02 -.440E-03 0.663E-03 -.332E+02 0.143E+02 -.158E+02 0.396E+02 -.163E+02 0.121E+02 -.639E+01 0.193E+01 0.362E+01 0.227E-03 0.179E-03 -.407E-02 -.566E+02 0.319E+02 -.235E+03 0.621E+02 -.356E+02 0.240E+03 -.557E+01 0.366E+01 -.502E+01 0.112E-02 -.441E-03 0.663E-03 -.332E+02 0.143E+02 -.158E+02 0.396E+02 -.163E+02 0.121E+02 -.639E+01 0.193E+01 0.362E+01 0.227E-03 0.165E-03 -.411E-02 ----------------------------------------------------------------------------------------------- 0.922E+01 0.468E+02 0.908E+02 0.270E-12 0.711E-13 0.227E-11 -.924E+01 -.467E+02 -.897E+02 0.145E-01 -.411E-01 -.114E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08637 -0.10556 15.10618 0.012249 0.044617 -0.030155 3.51887 4.84473 15.10618 0.012249 0.044617 -0.030155 6.84282 9.10333 21.19907 0.042743 0.038261 0.017460 3.23758 4.15303 21.19907 0.042743 0.038261 0.017460 3.14808 8.11526 18.86306 -0.043894 0.079371 -0.016348 3.86305 1.66229 12.57812 0.010069 0.090005 -0.010268 6.75331 3.16496 18.86306 -0.043894 0.079371 -0.016348 0.25782 6.61259 12.57812 0.010069 0.090005 -0.010268 0.77560 2.34457 18.67775 0.055754 -0.021910 0.023314 6.43273 7.65345 12.38583 0.026588 -0.059443 -0.001932 4.38083 7.29487 18.67775 0.055754 -0.021910 0.023314 2.82750 2.70316 12.38583 0.026588 -0.059443 -0.001932 3.19891 8.71038 20.29416 -0.039728 -0.013579 -0.020264 3.85843 0.61595 11.58518 -0.028817 0.003702 -0.004270 6.80415 3.76009 20.29416 -0.039728 -0.013579 -0.020264 0.25320 5.56624 11.58518 -0.028817 0.003702 -0.004270 3.08067 9.20696 17.91504 -0.013357 -0.043569 0.041757 3.61469 1.02162 13.98821 0.019766 0.004733 0.008320 6.68590 4.25667 17.91504 -0.013357 -0.043569 0.041757 0.00946 5.97191 13.98821 0.019766 0.004733 0.008320 1.97118 7.20079 18.82950 -0.031379 -0.028420 0.009479 5.21323 2.33873 12.69441 -0.004167 -0.013626 -0.016195 5.57641 2.25049 18.82950 -0.031379 -0.028420 0.009479 1.60800 7.28903 12.69441 -0.004167 -0.013626 -0.016195 1.36591 0.75666 16.35225 -0.016505 0.043254 -0.047261 5.39621 8.95027 14.32785 0.044146 -0.030336 -0.031825 4.97114 5.70695 16.35225 -0.016505 0.043254 -0.047261 1.79097 3.99997 14.32785 0.044146 -0.030336 -0.031825 2.21428 4.92447 16.89948 -0.061609 0.039169 0.048048 4.84951 4.81389 13.64525 -0.028389 -0.007881 -0.000772 5.81951 -0.02582 16.89948 -0.061609 0.039169 0.048048 1.24428 9.76419 13.64525 -0.028389 -0.007881 -0.000772 0.54486 7.85151 15.77764 -0.041929 -0.042382 0.018007 6.63577 1.92914 14.73505 -0.051017 0.033158 -0.031630 4.15010 2.90121 15.77764 -0.041929 -0.042382 0.018007 3.03053 6.87943 14.73505 -0.051017 0.033158 -0.031630 1.13965 0.60971 20.56022 -0.045213 -0.056205 0.058703 1.23949 7.93358 21.92833 -0.029423 -0.011792 -0.001591 4.74488 5.56001 20.56022 -0.045213 -0.056205 0.058703 4.84473 2.98328 21.92833 -0.029423 -0.011792 -0.001591 1.58979 5.36822 20.77201 0.071503 -0.037907 -0.001681 1.96804 2.71189 22.12860 -0.072908 -0.041963 -0.049807 5.19502 0.41792 20.77201 0.071503 -0.037907 -0.001681 5.57327 7.66218 22.12860 -0.072908 -0.041963 -0.049807 3.32898 5.14705 23.11452 0.039220 0.027155 -0.022631 3.20658 3.14590 19.47554 0.006954 0.056635 0.070210 6.93421 0.19676 23.11452 0.039220 0.027155 -0.022631 6.81182 8.09620 19.47554 0.006954 0.056635 0.070210 1.08739 1.40226 17.02672 0.003915 0.015380 0.048938 5.73231 8.43509 13.49769 -0.051541 -0.026080 -0.002743 4.69262 6.35255 17.02672 0.003915 0.015380 0.048938 2.12707 3.48480 13.49769 -0.051541 -0.026080 -0.002743 2.00678 0.16629 16.79684 0.003589 -0.012011 0.021305 4.72407 9.64166 14.03719 -0.031796 -0.007909 0.048045 5.61201 5.11659 16.79684 0.003589 -0.012011 0.021305 1.11883 4.69136 14.03719 -0.031796 -0.007909 0.048045 1.43923 4.50389 16.47601 -0.026375 0.015811 0.010271 5.73607 5.26597 13.75701 -0.008380 -0.026692 -0.016308 5.04446 9.45419 16.47601 -0.026375 0.015811 0.010271 2.13083 0.31567 13.75701 -0.008380 -0.026692 -0.016308 1.91229 5.82180 17.14722 -0.016964 -0.061973 -0.070268 4.98062 4.02634 13.05414 0.020924 -0.020071 0.031293 5.51752 0.87151 17.14722 -0.016964 -0.061973 -0.070268 1.37539 8.97663 13.05414 0.020924 -0.020071 0.031293 1.49341 7.75353 15.51951 0.098183 0.031480 0.031602 6.07807 2.03723 13.84604 0.008927 -0.007897 0.039501 5.09865 2.80323 15.51951 0.098183 0.031480 0.031602 2.47283 6.98752 13.84604 0.008927 -0.007897 0.039501 0.14755 7.13833 15.16991 -0.006774 -0.029409 -0.033417 0.23387 2.46449 14.57637 0.020094 -0.005611 0.009040 3.75278 2.18804 15.16991 -0.006774 -0.029409 -0.033417 3.83910 7.41479 14.57637 0.020094 -0.005611 0.009040 0.95294 1.22213 19.76441 0.002438 -0.026644 0.006996 1.12076 6.97645 21.70765 0.019209 0.038344 0.036940 4.55817 6.17242 19.76441 0.002438 -0.026644 0.006996 4.72600 2.02616 21.70765 0.019209 0.038344 0.036940 1.94914 0.08781 20.30648 -0.001788 -0.037892 0.068469 2.05542 8.17276 21.39745 0.030407 0.012694 -0.066778 5.55438 5.03811 20.30648 -0.001788 -0.037892 0.068469 5.66066 3.22247 21.39745 0.030407 0.012694 -0.066778 0.80597 4.75624 20.55465 0.047408 0.100959 -0.030346 1.13669 3.00050 22.54457 0.034262 -0.016748 -0.026388 4.41120 -0.19406 20.55465 0.047408 0.100959 -0.030346 4.74192 7.95079 22.54457 0.034262 -0.016748 -0.026388 1.72123 5.95756 19.96890 0.060649 0.006062 -0.011017 1.69925 1.91659 21.57776 0.016877 0.038143 -0.030228 5.32646 1.00727 19.96890 0.060649 0.006062 -0.011017 5.30449 6.86688 21.57776 0.016877 0.038143 -0.030228 2.52786 5.35013 23.63039 0.036438 0.022984 0.000704 2.44240 3.08294 18.85931 -0.015022 0.018783 -0.013406 6.13310 0.39984 23.63039 0.036438 0.022984 0.000704 6.04764 8.03323 18.85931 -0.015022 0.018783 -0.013406 0.35475 -0.23128 23.72340 -0.053649 -0.044786 -0.017219 0.43541 7.84427 18.99765 -0.011688 -0.027968 -0.043658 3.95998 4.71901 23.72340 -0.053649 -0.044786 -0.017219 4.04065 2.89398 18.99765 -0.011688 -0.027968 -0.043658 ----------------------------------------------------------------------------------- total drift: -0.004814 0.003552 0.002204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4604727977 eV energy without entropy= -504.4422578841 energy(sigma->0) = -504.45136534 d Force = 0.9782708E-02[ 0.418E-02, 0.154E-01] d Energy = 0.9852175E-02-0.695E-04 d Force =-0.1948822E+02[-0.194E+02,-0.195E+02] d Ewald =-0.1948819E+02-0.328E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009852 1 .order -0.009783 -0.015383 -0.004182 (g-gl).g = 0.342E-01 g.g = 0.399E-01 gl.gl = 0.396E-01 g(Force) = 0.399E-01 g(Stress)= 0.000E+00 ortho =-0.143E-02 gamma = 0.86418 trial = 0.39835 opt step = 0.53995 (harmonic = 0.54709) maximal distance =0.00946086 next E = -504.461219 (d E = -0.01060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1457304E-02 (-0.6531414E-01) number of electron 319.9999975 magnetization augmentation part 24.2810204 magnetization free energy = -0.499279753237E+03 energy without entropy= -0.499262772788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2410503E-02 (-0.1402270E-02) number of electron 319.9999975 magnetization augmentation part 24.2576073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3910 0.3910 free energy = -0.499282163739E+03 energy without entropy= -0.499261143422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8476363E-03 (-0.1355220E-03) number of electron 319.9999975 magnetization augmentation part 24.2889929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5798 0.9643 0.1954 free energy = -0.499281316103E+03 energy without entropy= -0.499266514095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5596090E-03 (-0.2524620E-04) number of electron 319.9999975 magnetization augmentation part 24.2761774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.1248 1.0088 0.1924 free energy = -0.499280756494E+03 energy without entropy= -0.499262621733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1221459E-05 (-0.2535944E-04) number of electron 319.9999975 magnetization augmentation part 24.2782238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 2.1851 0.1917 0.9963 0.8271 free energy = -0.499280755273E+03 energy without entropy= -0.499263087240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1378805E-04 (-0.2991766E-04) number of electron 319.9999975 magnetization augmentation part 24.2770536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 2.2036 1.0061 1.0061 0.1910 0.1994 free energy = -0.499280769061E+03 energy without entropy= -0.499262857811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1867455E-04 (-0.2085540E-04) number of electron 319.9999975 magnetization augmentation part 24.2768706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 2.3243 1.2409 1.2409 0.7435 0.1918 0.1758 free energy = -0.499280750386E+03 energy without entropy= -0.499262778400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1212320E-06 (-0.6818961E-06) number of electron 319.9999975 magnetization augmentation part 24.2768706 magnetization free energy = -0.499280750265E+03 energy without entropy= -0.499262809922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4757 2 -41.4757 3 -44.6251 4 -44.6251 5 -99.8840 6 -96.0261 7 -99.8840 8 -96.0258 9 -79.6494 10 -75.7247 11 -79.6494 12 -75.7246 13 -79.8676 14 -75.3599 15 -79.8676 16 -75.3601 17 -79.2060 18 -76.1456 19 -79.2060 20 -76.1454 21 -79.5938 22 -75.9651 23 -79.5938 24 -75.9653 25 -78.3639 26 -77.0397 27 -78.3639 28 -77.0398 29 -78.7300 30 -76.4988 31 -78.7300 32 -76.4988 33 -77.4567 34 -77.3713 35 -77.4567 36 -77.3713 37 -80.5619 38 -80.5705 39 -80.5619 40 -80.5705 41 -80.5085 42 -80.8617 43 -80.5085 44 -80.8617 45 -81.7419 46 -79.8644 47 -81.7419 48 -79.8644 49 -42.3215 50 -39.5880 51 -42.3215 52 -39.5881 53 -42.1113 54 -40.1389 55 -42.1113 56 -40.1389 57 -42.4433 58 -39.7140 59 -42.4433 60 -39.7140 61 -42.4864 62 -39.7884 63 -42.4864 64 -39.7883 65 -41.1444 66 -39.5923 67 -41.1444 68 -39.5922 69 -40.3050 70 -41.1367 71 -40.3051 72 -41.1367 73 -43.2820 74 -44.1372 75 -43.2820 76 -44.1372 77 -43.9255 78 -43.7904 79 -43.9255 80 -43.7904 81 -43.4081 82 -44.9241 83 -43.4081 84 -44.9241 85 -43.6306 86 -43.8567 87 -43.6306 88 -43.8567 89 -45.5784 90 -43.2793 91 -45.5784 92 -43.2793 93 -45.4566 94 -43.0854 95 -45.4566 96 -43.0854 E-fermi : -1.8566 XC(G=0): -4.3329 alpha+bet : -3.1374 Fermi energy: -1.8566156036 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3148 2.00000 2 -28.2985 2.00000 3 -26.4038 2.00000 4 -26.3967 2.00000 5 -25.6093 2.00000 6 -25.5707 2.00000 7 -25.3571 2.00000 8 -25.3387 2.00000 9 -25.2185 2.00000 10 -25.0510 2.00000 11 -24.9443 2.00000 12 -24.9398 2.00000 13 -24.5266 2.00000 14 -24.5263 2.00000 15 -24.4501 2.00000 16 -24.4305 2.00000 17 -24.1602 2.00000 18 -24.1499 2.00000 19 -24.1354 2.00000 20 -24.1291 2.00000 21 -23.9613 2.00000 22 -23.8683 2.00000 23 -23.4518 2.00000 24 -23.4374 2.00000 25 -23.1311 2.00000 26 -23.1157 2.00000 27 -22.1908 2.00000 28 -22.1820 2.00000 29 -21.8222 2.00000 30 -21.8216 2.00000 31 -21.5804 2.00000 32 -21.4916 2.00000 33 -21.1990 2.00000 34 -21.1066 2.00000 35 -20.3609 2.00000 36 -20.3347 2.00000 37 -20.2820 2.00000 38 -20.2432 2.00000 39 -20.1363 2.00000 40 -20.0403 2.00000 41 -14.6179 2.00000 42 -14.2786 2.00000 43 -14.2601 2.00000 44 -14.2265 2.00000 45 -13.6167 2.00000 46 -13.4567 2.00000 47 -13.3030 2.00000 48 -13.2404 2.00000 49 -13.1559 2.00000 50 -12.8528 2.00000 51 -12.8050 2.00000 52 -12.7024 2.00000 53 -12.5473 2.00000 54 -12.5305 2.00000 55 -11.8422 2.00000 56 -11.7176 2.00000 57 -11.6051 2.00000 58 -11.4895 2.00000 59 -11.3940 2.00000 60 -11.3437 2.00000 61 -11.3159 2.00000 62 -11.2966 2.00000 63 -11.1920 2.00000 64 -11.0107 2.00000 65 -10.8335 2.00000 66 -10.8077 2.00000 67 -10.6048 2.00000 68 -10.5846 2.00000 69 -10.4806 2.00000 70 -10.3677 2.00000 71 -10.1517 2.00000 72 -10.0767 2.00000 73 -10.0046 2.00000 74 -9.9544 2.00000 75 -9.9386 2.00000 76 -9.9178 2.00000 77 -9.8765 2.00000 78 -9.7254 2.00000 79 -9.6113 2.00000 80 -9.6076 2.00000 81 -9.5838 2.00000 82 -9.4427 2.00000 83 -9.4259 2.00000 84 -9.3732 2.00000 85 -9.1264 2.00000 86 -8.6881 2.00000 87 -8.6458 2.00000 88 -8.5195 2.00000 89 -8.5155 2.00000 90 -8.3799 2.00000 91 -8.3691 2.00000 92 -8.3084 2.00000 93 -8.2525 2.00000 94 -8.1919 2.00000 95 -8.1491 2.00000 96 -8.1480 2.00000 97 -8.0426 2.00000 98 -8.0251 2.00000 99 -7.9377 2.00000 100 -7.8403 2.00000 101 -7.8052 2.00000 102 -7.7551 2.00000 103 -7.7284 2.00000 104 -7.7024 2.00000 105 -7.6700 2.00000 106 -7.6609 2.00000 107 -7.6106 2.00000 108 -7.5824 2.00000 109 -7.5691 2.00000 110 -7.5497 2.00000 111 -7.5049 2.00000 112 -7.4957 2.00000 113 -7.4361 2.00000 114 -7.2445 2.00000 115 -7.1000 2.00000 116 -6.9536 2.00000 117 -6.8394 2.00000 118 -6.7948 2.00000 119 -6.7200 2.00000 120 -6.6829 2.00000 121 -6.6519 2.00000 122 -6.6493 2.00000 123 -6.4999 2.00000 124 -6.4078 2.00000 125 -6.2734 2.00000 126 -6.1267 2.00000 127 -6.0201 2.00000 128 -6.0095 2.00000 129 -5.9297 2.00000 130 -5.9176 2.00000 131 -5.8781 2.00000 132 -5.8068 2.00000 133 -5.5412 2.00000 134 -5.4745 2.00000 135 -5.2401 2.00000 136 -5.2174 2.00000 137 -4.9771 2.00000 138 -4.9257 2.00000 139 -4.8526 2.00000 140 -4.6956 2.00000 141 -4.5419 2.00000 142 -4.4217 2.00000 143 -4.4063 2.00000 144 -4.3119 2.00000 145 -4.2150 2.00000 146 -4.1776 2.00000 147 -3.9469 2.00000 148 -3.9091 2.00000 149 -3.7833 2.00000 150 -3.7781 2.00000 151 -3.6903 2.00000 152 -3.6842 2.00000 153 -3.4348 2.00000 154 -3.3698 2.00000 155 -2.4873 2.00000 156 -2.3969 2.00000 157 -2.2127 2.00000 158 -2.1267 2.00000 159 -1.9283 1.95725 160 -1.8987 1.76612 161 -1.8613 1.10545 162 -0.7731 0.00000 163 -0.0476 0.00000 164 0.0129 0.00000 165 0.7046 0.00000 166 0.9577 0.00000 167 1.3449 0.00000 168 1.5796 0.00000 169 1.6712 0.00000 170 1.7240 0.00000 171 2.0292 0.00000 172 2.1093 0.00000 173 2.3843 0.00000 174 2.4410 0.00000 175 2.6034 0.00000 176 2.6756 0.00000 177 2.7261 0.00000 178 2.8111 0.00000 179 2.9467 0.00000 180 3.0544 0.00000 181 3.0734 0.00000 182 3.0937 0.00000 183 3.1403 0.00000 184 3.3196 0.00000 185 3.3452 0.00000 186 3.4238 0.00000 187 3.5661 0.00000 188 3.6198 0.00000 189 3.6696 0.00000 190 3.7761 0.00000 191 3.7860 0.00000 192 3.9042 0.00000 193 4.0196 0.00000 194 4.1587 0.00000 195 4.2071 0.00000 196 4.2203 0.00000 197 4.2240 0.00000 198 4.3745 0.00000 199 4.4630 0.00000 200 4.5185 0.00000 201 4.5594 0.00000 202 4.7255 0.00000 203 4.8627 0.00000 204 4.8730 0.00000 205 4.9813 0.00000 206 5.0222 0.00000 207 5.0914 0.00000 208 5.1532 0.00000 209 5.2403 0.00000 210 5.3566 0.00000 211 5.3726 0.00000 212 5.3731 0.00000 213 5.4624 0.00000 214 5.5334 0.00000 215 5.5343 0.00000 216 5.6337 0.00000 217 5.6619 0.00000 218 5.6748 0.00000 219 5.7170 0.00000 220 5.7975 0.00000 221 5.8094 0.00000 222 5.8324 0.00000 223 5.9130 0.00000 224 5.9786 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3085 2.00000 2 -28.3004 2.00000 3 -26.4018 2.00000 4 -26.3983 2.00000 5 -25.6002 2.00000 6 -25.5810 2.00000 7 -25.3556 2.00000 8 -25.3463 2.00000 9 -25.1786 2.00000 10 -25.0913 2.00000 11 -24.9578 2.00000 12 -24.9547 2.00000 13 -24.5772 2.00000 14 -24.5669 2.00000 15 -24.4446 2.00000 16 -24.4348 2.00000 17 -24.1954 2.00000 18 -24.1871 2.00000 19 -24.0530 2.00000 20 -24.0349 2.00000 21 -23.9222 2.00000 22 -23.8652 2.00000 23 -23.4518 2.00000 24 -23.4446 2.00000 25 -23.1257 2.00000 26 -23.1178 2.00000 27 -22.1861 2.00000 28 -22.1813 2.00000 29 -21.8472 2.00000 30 -21.8452 2.00000 31 -21.5388 2.00000 32 -21.4929 2.00000 33 -21.1724 2.00000 34 -21.1296 2.00000 35 -20.3409 2.00000 36 -20.3303 2.00000 37 -20.2953 2.00000 38 -20.2731 2.00000 39 -20.1032 2.00000 40 -20.0561 2.00000 41 -14.6093 2.00000 42 -14.4442 2.00000 43 -14.2722 2.00000 44 -14.2646 2.00000 45 -13.6158 2.00000 46 -13.5187 2.00000 47 -13.2934 2.00000 48 -13.2363 2.00000 49 -12.9999 2.00000 50 -12.9997 2.00000 51 -12.9160 2.00000 52 -12.7845 2.00000 53 -12.4921 2.00000 54 -12.3757 2.00000 55 -11.8117 2.00000 56 -11.7932 2.00000 57 -11.4943 2.00000 58 -11.4514 2.00000 59 -11.3438 2.00000 60 -11.3325 2.00000 61 -11.2026 2.00000 62 -11.1975 2.00000 63 -11.0846 2.00000 64 -10.9827 2.00000 65 -10.8113 2.00000 66 -10.7123 2.00000 67 -10.6936 2.00000 68 -10.6311 2.00000 69 -10.5073 2.00000 70 -10.4490 2.00000 71 -10.1468 2.00000 72 -10.0481 2.00000 73 -9.9530 2.00000 74 -9.9498 2.00000 75 -9.9347 2.00000 76 -9.8657 2.00000 77 -9.8055 2.00000 78 -9.7962 2.00000 79 -9.6812 2.00000 80 -9.6310 2.00000 81 -9.5588 2.00000 82 -9.4646 2.00000 83 -9.4128 2.00000 84 -9.3328 2.00000 85 -9.0967 2.00000 86 -8.8143 2.00000 87 -8.6328 2.00000 88 -8.5203 2.00000 89 -8.5092 2.00000 90 -8.4080 2.00000 91 -8.3758 2.00000 92 -8.3407 2.00000 93 -8.2264 2.00000 94 -8.1884 2.00000 95 -8.0971 2.00000 96 -8.0859 2.00000 97 -8.0177 2.00000 98 -8.0082 2.00000 99 -7.9585 2.00000 100 -7.9375 2.00000 101 -7.8562 2.00000 102 -7.8462 2.00000 103 -7.7891 2.00000 104 -7.7464 2.00000 105 -7.7140 2.00000 106 -7.6306 2.00000 107 -7.6140 2.00000 108 -7.5550 2.00000 109 -7.5462 2.00000 110 -7.5149 2.00000 111 -7.4814 2.00000 112 -7.4710 2.00000 113 -7.4477 2.00000 114 -7.3630 2.00000 115 -7.0204 2.00000 116 -6.9839 2.00000 117 -6.8019 2.00000 118 -6.7920 2.00000 119 -6.7128 2.00000 120 -6.6897 2.00000 121 -6.6860 2.00000 122 -6.6541 2.00000 123 -6.3759 2.00000 124 -6.3711 2.00000 125 -6.2234 2.00000 126 -6.1787 2.00000 127 -6.1352 2.00000 128 -6.0470 2.00000 129 -5.9257 2.00000 130 -5.9254 2.00000 131 -5.8963 2.00000 132 -5.8939 2.00000 133 -5.5698 2.00000 134 -5.5157 2.00000 135 -5.2249 2.00000 136 -5.2049 2.00000 137 -4.9769 2.00000 138 -4.9498 2.00000 139 -4.8511 2.00000 140 -4.7795 2.00000 141 -4.5002 2.00000 142 -4.4539 2.00000 143 -4.3498 2.00000 144 -4.2972 2.00000 145 -4.2321 2.00000 146 -4.2264 2.00000 147 -3.9349 2.00000 148 -3.9291 2.00000 149 -3.7761 2.00000 150 -3.7612 2.00000 151 -3.7025 2.00000 152 -3.6937 2.00000 153 -3.4092 2.00000 154 -3.3748 2.00000 155 -2.4568 2.00000 156 -2.4128 2.00000 157 -2.1871 2.00000 158 -2.1452 2.00000 159 -1.9271 1.95367 160 -1.9122 1.88423 161 -1.5082 0.00000 162 -0.7478 0.00000 163 -0.1904 0.00000 164 0.2225 0.00000 165 0.4863 0.00000 166 0.6899 0.00000 167 1.1987 0.00000 168 1.4267 0.00000 169 1.5309 0.00000 170 1.9451 0.00000 171 2.0550 0.00000 172 2.3000 0.00000 173 2.3664 0.00000 174 2.5224 0.00000 175 2.6035 0.00000 176 2.6601 0.00000 177 2.7838 0.00000 178 2.8601 0.00000 179 3.0640 0.00000 180 3.1024 0.00000 181 3.1439 0.00000 182 3.2521 0.00000 183 3.2771 0.00000 184 3.3091 0.00000 185 3.3792 0.00000 186 3.4063 0.00000 187 3.4958 0.00000 188 3.6619 0.00000 189 3.7580 0.00000 190 3.7740 0.00000 191 3.8437 0.00000 192 3.8786 0.00000 193 4.0308 0.00000 194 4.0920 0.00000 195 4.1475 0.00000 196 4.3223 0.00000 197 4.4357 0.00000 198 4.4718 0.00000 199 4.4986 0.00000 200 4.5879 0.00000 201 4.6335 0.00000 202 4.6696 0.00000 203 4.7677 0.00000 204 4.7709 0.00000 205 4.7965 0.00000 206 4.9921 0.00000 207 5.0124 0.00000 208 5.1536 0.00000 209 5.1572 0.00000 210 5.2313 0.00000 211 5.3509 0.00000 212 5.4061 0.00000 213 5.4256 0.00000 214 5.4579 0.00000 215 5.5172 0.00000 216 5.5855 0.00000 217 5.6753 0.00000 218 5.6846 0.00000 219 5.7365 0.00000 220 5.7636 0.00000 221 5.8693 0.00000 222 5.8756 0.00000 223 5.9729 0.00000 224 6.0289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3067 2.00000 2 -28.3067 2.00000 3 -26.4002 2.00000 4 -26.4002 2.00000 5 -25.5878 2.00000 6 -25.5878 2.00000 7 -25.3727 2.00000 8 -25.3727 2.00000 9 -25.0906 2.00000 10 -25.0906 2.00000 11 -24.9670 2.00000 12 -24.9670 2.00000 13 -24.5262 2.00000 14 -24.5262 2.00000 15 -24.4405 2.00000 16 -24.4403 2.00000 17 -24.1554 2.00000 18 -24.1554 2.00000 19 -24.1328 2.00000 20 -24.1328 2.00000 21 -23.9100 2.00000 22 -23.9100 2.00000 23 -23.4450 2.00000 24 -23.4450 2.00000 25 -23.1239 2.00000 26 -23.1239 2.00000 27 -22.1868 2.00000 28 -22.1867 2.00000 29 -21.8225 2.00000 30 -21.8225 2.00000 31 -21.5346 2.00000 32 -21.5346 2.00000 33 -21.1567 2.00000 34 -21.1566 2.00000 35 -20.3446 2.00000 36 -20.3446 2.00000 37 -20.2625 2.00000 38 -20.2625 2.00000 39 -20.0881 2.00000 40 -20.0880 2.00000 41 -14.4712 2.00000 42 -14.4712 2.00000 43 -14.2684 2.00000 44 -14.2684 2.00000 45 -13.3812 2.00000 46 -13.3812 2.00000 47 -13.3126 2.00000 48 -13.3126 2.00000 49 -13.0641 2.00000 50 -13.0641 2.00000 51 -12.7764 2.00000 52 -12.7764 2.00000 53 -12.5772 2.00000 54 -12.5772 2.00000 55 -11.6968 2.00000 56 -11.6968 2.00000 57 -11.5403 2.00000 58 -11.5403 2.00000 59 -11.4271 2.00000 60 -11.4271 2.00000 61 -11.2521 2.00000 62 -11.2521 2.00000 63 -11.0994 2.00000 64 -11.0994 2.00000 65 -10.7592 2.00000 66 -10.7592 2.00000 67 -10.6491 2.00000 68 -10.6491 2.00000 69 -10.5678 2.00000 70 -10.5678 2.00000 71 -10.0830 2.00000 72 -10.0830 2.00000 73 -9.9828 2.00000 74 -9.9828 2.00000 75 -9.8951 2.00000 76 -9.8951 2.00000 77 -9.6529 2.00000 78 -9.6529 2.00000 79 -9.6046 2.00000 80 -9.6046 2.00000 81 -9.6004 2.00000 82 -9.6004 2.00000 83 -9.4354 2.00000 84 -9.4353 2.00000 85 -8.9479 2.00000 86 -8.9479 2.00000 87 -8.5698 2.00000 88 -8.5698 2.00000 89 -8.4189 2.00000 90 -8.4189 2.00000 91 -8.3262 2.00000 92 -8.3262 2.00000 93 -8.2614 2.00000 94 -8.2614 2.00000 95 -8.1105 2.00000 96 -8.1105 2.00000 97 -8.0183 2.00000 98 -8.0183 2.00000 99 -7.8939 2.00000 100 -7.8939 2.00000 101 -7.8091 2.00000 102 -7.8091 2.00000 103 -7.6553 2.00000 104 -7.6553 2.00000 105 -7.6298 2.00000 106 -7.6298 2.00000 107 -7.5867 2.00000 108 -7.5866 2.00000 109 -7.5630 2.00000 110 -7.5630 2.00000 111 -7.5401 2.00000 112 -7.5401 2.00000 113 -7.3708 2.00000 114 -7.3708 2.00000 115 -7.0693 2.00000 116 -7.0693 2.00000 117 -6.8498 2.00000 118 -6.8498 2.00000 119 -6.7239 2.00000 120 -6.7239 2.00000 121 -6.6259 2.00000 122 -6.6259 2.00000 123 -6.4154 2.00000 124 -6.4154 2.00000 125 -6.1292 2.00000 126 -6.1292 2.00000 127 -6.0695 2.00000 128 -6.0695 2.00000 129 -5.9274 2.00000 130 -5.9274 2.00000 131 -5.8408 2.00000 132 -5.8408 2.00000 133 -5.5008 2.00000 134 -5.5008 2.00000 135 -5.2386 2.00000 136 -5.2386 2.00000 137 -4.9501 2.00000 138 -4.9500 2.00000 139 -4.7534 2.00000 140 -4.7534 2.00000 141 -4.4737 2.00000 142 -4.4737 2.00000 143 -4.3580 2.00000 144 -4.3580 2.00000 145 -4.2307 2.00000 146 -4.2307 2.00000 147 -3.9284 2.00000 148 -3.9283 2.00000 149 -3.7603 2.00000 150 -3.7602 2.00000 151 -3.7096 2.00000 152 -3.7095 2.00000 153 -3.3992 2.00000 154 -3.3991 2.00000 155 -2.4374 2.00000 156 -2.4373 2.00000 157 -2.1690 2.00000 158 -2.1690 2.00000 159 -1.9164 1.90906 160 -1.9164 1.90906 161 -1.4757 0.00000 162 -1.4757 0.00000 163 0.3262 0.00000 164 0.3262 0.00000 165 0.9457 0.00000 166 0.9457 0.00000 167 1.2097 0.00000 168 1.2097 0.00000 169 1.5453 0.00000 170 1.5453 0.00000 171 1.9310 0.00000 172 1.9310 0.00000 173 2.3972 0.00000 174 2.3972 0.00000 175 2.7302 0.00000 176 2.7302 0.00000 177 2.8378 0.00000 178 2.8378 0.00000 179 3.0690 0.00000 180 3.0690 0.00000 181 3.1408 0.00000 182 3.1408 0.00000 183 3.2192 0.00000 184 3.2192 0.00000 185 3.4276 0.00000 186 3.4276 0.00000 187 3.5887 0.00000 188 3.5887 0.00000 189 3.7440 0.00000 190 3.7440 0.00000 191 3.8946 0.00000 192 3.8946 0.00000 193 4.2116 0.00000 194 4.2116 0.00000 195 4.2857 0.00000 196 4.2857 0.00000 197 4.3306 0.00000 198 4.3306 0.00000 199 4.4586 0.00000 200 4.4586 0.00000 201 4.6616 0.00000 202 4.6617 0.00000 203 4.7944 0.00000 204 4.7944 0.00000 205 4.8901 0.00000 206 4.8901 0.00000 207 4.9971 0.00000 208 4.9971 0.00000 209 5.0666 0.00000 210 5.0666 0.00000 211 5.2794 0.00000 212 5.2794 0.00000 213 5.4454 0.00000 214 5.4454 0.00000 215 5.5804 0.00000 216 5.5805 0.00000 217 5.6333 0.00000 218 5.6334 0.00000 219 5.7167 0.00000 220 5.7167 0.00000 221 5.7954 0.00000 222 5.7954 0.00000 223 5.8932 0.00000 224 5.8932 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3053 2.00000 2 -28.3036 2.00000 3 -26.4007 2.00000 4 -26.3994 2.00000 5 -25.5961 2.00000 6 -25.5770 2.00000 7 -25.3836 2.00000 8 -25.3677 2.00000 9 -25.0903 2.00000 10 -25.0903 2.00000 11 -25.0013 2.00000 12 -24.9524 2.00000 13 -24.5793 2.00000 14 -24.5775 2.00000 15 -24.4401 2.00000 16 -24.4393 2.00000 17 -24.1922 2.00000 18 -24.1888 2.00000 19 -24.0645 2.00000 20 -24.0084 2.00000 21 -23.9369 2.00000 22 -23.8612 2.00000 23 -23.4490 2.00000 24 -23.4472 2.00000 25 -23.1285 2.00000 26 -23.1152 2.00000 27 -22.1856 2.00000 28 -22.1819 2.00000 29 -21.8558 2.00000 30 -21.8406 2.00000 31 -21.5291 2.00000 32 -21.4920 2.00000 33 -21.1855 2.00000 34 -21.1229 2.00000 35 -20.3393 2.00000 36 -20.3334 2.00000 37 -20.2924 2.00000 38 -20.2771 2.00000 39 -20.0977 2.00000 40 -20.0589 2.00000 41 -14.5574 2.00000 42 -14.5276 2.00000 43 -14.2731 2.00000 44 -14.2650 2.00000 45 -13.5077 2.00000 46 -13.4198 2.00000 47 -13.3123 2.00000 48 -13.2918 2.00000 49 -13.0840 2.00000 50 -13.0681 2.00000 51 -12.8808 2.00000 52 -12.8031 2.00000 53 -12.5421 2.00000 54 -12.3770 2.00000 55 -11.7181 2.00000 56 -11.6343 2.00000 57 -11.5468 2.00000 58 -11.5024 2.00000 59 -11.4346 2.00000 60 -11.2862 2.00000 61 -11.2334 2.00000 62 -11.1810 2.00000 63 -11.0209 2.00000 64 -11.0206 2.00000 65 -10.8109 2.00000 66 -10.7370 2.00000 67 -10.7042 2.00000 68 -10.6157 2.00000 69 -10.5526 2.00000 70 -10.4775 2.00000 71 -10.0582 2.00000 72 -10.0543 2.00000 73 -9.9743 2.00000 74 -9.9378 2.00000 75 -9.8901 2.00000 76 -9.8841 2.00000 77 -9.8408 2.00000 78 -9.7398 2.00000 79 -9.6751 2.00000 80 -9.6029 2.00000 81 -9.5506 2.00000 82 -9.5192 2.00000 83 -9.4100 2.00000 84 -9.3454 2.00000 85 -9.0175 2.00000 86 -9.0173 2.00000 87 -8.6278 2.00000 88 -8.5328 2.00000 89 -8.4588 2.00000 90 -8.4335 2.00000 91 -8.4104 2.00000 92 -8.3522 2.00000 93 -8.2241 2.00000 94 -8.1738 2.00000 95 -8.1368 2.00000 96 -8.0673 2.00000 97 -8.0156 2.00000 98 -7.9914 2.00000 99 -7.9573 2.00000 100 -7.9077 2.00000 101 -7.8217 2.00000 102 -7.7899 2.00000 103 -7.7168 2.00000 104 -7.7082 2.00000 105 -7.6672 2.00000 106 -7.6508 2.00000 107 -7.5857 2.00000 108 -7.5769 2.00000 109 -7.5498 2.00000 110 -7.5390 2.00000 111 -7.4874 2.00000 112 -7.4697 2.00000 113 -7.4106 2.00000 114 -7.3932 2.00000 115 -7.1093 2.00000 116 -7.0510 2.00000 117 -6.8875 2.00000 118 -6.8025 2.00000 119 -6.7241 2.00000 120 -6.7035 2.00000 121 -6.6567 2.00000 122 -6.5502 2.00000 123 -6.4370 2.00000 124 -6.2675 2.00000 125 -6.2018 2.00000 126 -6.1884 2.00000 127 -6.1410 2.00000 128 -6.1176 2.00000 129 -5.9341 2.00000 130 -5.9242 2.00000 131 -5.8951 2.00000 132 -5.8854 2.00000 133 -5.5959 2.00000 134 -5.4733 2.00000 135 -5.2164 2.00000 136 -5.1994 2.00000 137 -4.9631 2.00000 138 -4.9570 2.00000 139 -4.8176 2.00000 140 -4.8144 2.00000 141 -4.4946 2.00000 142 -4.4512 2.00000 143 -4.3747 2.00000 144 -4.3103 2.00000 145 -4.2240 2.00000 146 -4.2082 2.00000 147 -3.9411 2.00000 148 -3.9190 2.00000 149 -3.7963 2.00000 150 -3.7529 2.00000 151 -3.7219 2.00000 152 -3.6848 2.00000 153 -3.3933 2.00000 154 -3.3820 2.00000 155 -2.4707 2.00000 156 -2.4101 2.00000 157 -2.1859 2.00000 158 -2.1370 2.00000 159 -1.9200 1.92691 160 -1.9169 1.91173 161 -1.1797 0.00000 162 -1.1732 0.00000 163 -0.2144 0.00000 164 -0.0097 0.00000 165 0.7560 0.00000 166 0.9074 0.00000 167 1.2489 0.00000 168 1.6462 0.00000 169 1.7262 0.00000 170 1.7646 0.00000 171 1.9515 0.00000 172 1.9929 0.00000 173 2.4628 0.00000 174 2.5375 0.00000 175 2.5725 0.00000 176 2.7298 0.00000 177 2.7885 0.00000 178 2.8213 0.00000 179 2.9576 0.00000 180 2.9689 0.00000 181 3.2012 0.00000 182 3.2422 0.00000 183 3.2530 0.00000 184 3.3166 0.00000 185 3.3636 0.00000 186 3.3810 0.00000 187 3.5520 0.00000 188 3.5673 0.00000 189 3.6513 0.00000 190 3.7300 0.00000 191 3.8668 0.00000 192 3.8806 0.00000 193 3.9948 0.00000 194 4.1233 0.00000 195 4.2445 0.00000 196 4.2987 0.00000 197 4.3737 0.00000 198 4.4434 0.00000 199 4.4884 0.00000 200 4.5101 0.00000 201 4.6992 0.00000 202 4.7591 0.00000 203 4.8451 0.00000 204 4.8833 0.00000 205 4.9333 0.00000 206 4.9892 0.00000 207 5.0528 0.00000 208 5.0992 0.00000 209 5.2171 0.00000 210 5.2212 0.00000 211 5.2942 0.00000 212 5.3874 0.00000 213 5.4546 0.00000 214 5.4866 0.00000 215 5.5404 0.00000 216 5.5756 0.00000 217 5.6382 0.00000 218 5.6500 0.00000 219 5.6855 0.00000 220 5.7595 0.00000 221 5.7639 0.00000 222 5.8721 0.00000 223 5.8817 0.00000 224 5.9744 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.681 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.681 30.951 -0.000 0.011 -0.008 -0.000 0.024 -0.016 -0.000 -0.000 6.922 0.001 -0.000 10.355 0.001 -0.001 0.002 0.011 0.001 6.923 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 -0.000 -0.000 10.355 0.001 -0.001 14.571 0.001 -0.001 0.006 0.024 0.001 10.356 0.001 0.001 14.573 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.009 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.909 -0.043 -0.003 -0.040 0.025 -0.000 0.005 -0.004 0.008 0.006 -0.009 -0.014 0.016 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.040 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.025 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.018 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.018 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.016 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289362 Edisp (eV): -5.18056 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78413.54175 78417.33940-85014.19371 -229.53435 622.04267 100.82507 Hartree 83177.07323 83372.93140-77456.26759 -86.85971 289.85356 82.02421 E(xc) -1469.43639 -1470.59779 -1472.44419 -0.78922 1.72749 0.15239 Local ************************158139.65440 280.19445 -828.61805 -184.37748 n-local -844.10182 -838.20056 -852.45540 -1.79250 2.78734 0.71306 augment 205.41195 212.59121 217.76768 2.32309 -5.49748 0.23169 Kinetic 6044.24443 6133.72378 6227.15005 36.07358 -81.73064 1.70720 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69455 -6.83274 -5.82241 0.02761 0.18691 -0.02332 ------------------------------------------------------------------------------------- Total 2.83776 -3.97099 -3.87253 -0.35705 0.75179 1.25281 in kB 2.44956 -3.42777 -3.34277 -0.30821 0.64895 1.08143 external pressure = -1.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.441E+01 -.318E+01 0.148E+03 -.353E+01 0.315E+01 -.149E+03 -.888E+00 0.657E-01 0.135E+01 0.368E-04 -.429E-04 -.297E-03 0.441E+01 -.318E+01 0.148E+03 -.353E+01 0.315E+01 -.149E+03 -.888E+00 0.657E-01 0.135E+01 0.246E-04 0.187E-04 -.282E-03 0.275E+01 -.466E+01 -.278E+03 -.288E+01 0.394E+01 0.277E+03 0.166E+00 0.768E+00 0.117E+01 0.153E-03 -.180E-04 0.552E-03 0.275E+01 -.466E+01 -.278E+03 -.288E+01 0.394E+01 0.277E+03 0.166E+00 0.768E+00 0.117E+01 0.153E-03 -.183E-04 0.552E-03 -.101E+01 -.113E+02 -.284E+03 0.424E+00 0.131E+02 0.278E+03 0.520E+00 -.171E+01 0.514E+01 -.202E-03 -.253E-03 0.126E-02 0.498E+01 0.752E+01 0.990E+03 -.634E+01 -.977E+01 -.996E+03 0.133E+01 0.237E+01 0.614E+01 0.114E-02 0.605E-03 -.312E-02 -.101E+01 -.113E+02 -.284E+03 0.424E+00 0.131E+02 0.278E+03 0.520E+00 -.171E+01 0.514E+01 -.198E-03 -.247E-03 0.126E-02 0.498E+01 0.752E+01 0.990E+03 -.634E+01 -.977E+01 -.996E+03 0.133E+01 0.237E+01 0.614E+01 0.107E-02 0.450E-03 -.290E-02 -.184E+03 0.109E+03 -.189E+03 0.219E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.966E+01 0.272E-03 -.346E-03 0.190E-02 0.206E+03 -.167E+03 0.110E+04 -.237E+03 0.197E+03 -.111E+04 0.310E+02 -.300E+02 0.142E+02 0.148E-02 -.115E-02 -.249E-02 -.184E+03 0.109E+03 -.189E+03 0.219E+03 -.131E+03 0.180E+03 -.353E+02 0.215E+02 0.966E+01 0.277E-03 -.356E-03 0.190E-02 0.206E+03 -.167E+03 0.110E+04 -.237E+03 0.197E+03 -.111E+04 0.310E+02 -.300E+02 0.142E+02 0.114E-02 -.518E-03 -.289E-02 -.245E+02 -.890E+02 -.833E+03 0.268E+02 0.100E+03 0.866E+03 -.236E+01 -.114E+02 -.328E+02 -.876E-03 0.159E-02 0.219E-02 -.529E+00 0.217E+03 0.127E+04 0.468E+00 -.256E+03 -.131E+04 0.328E-01 0.384E+02 0.377E+02 0.880E-03 0.104E-02 -.235E-02 -.245E+02 -.890E+02 -.833E+03 0.268E+02 0.100E+03 0.866E+03 -.236E+01 -.114E+02 -.328E+02 -.875E-03 0.159E-02 0.218E-02 -.528E+00 0.217E+03 0.127E+04 0.468E+00 -.256E+03 -.131E+04 0.328E-01 0.384E+02 0.377E+02 0.938E-03 0.193E-02 -.994E-03 -.668E+00 -.193E+03 0.708E+02 0.335E+00 0.231E+03 -.104E+03 0.325E+00 -.378E+02 0.329E+02 -.178E-02 -.898E-03 0.698E-03 0.552E+02 0.115E+03 0.499E+03 -.611E+02 -.129E+03 -.469E+03 0.589E+01 0.142E+02 -.303E+02 0.138E-02 0.977E-03 -.164E-03 -.668E+00 -.193E+03 0.708E+02 0.335E+00 0.231E+03 -.104E+03 0.325E+00 -.378E+02 0.329E+02 -.176E-02 -.890E-03 0.692E-03 0.552E+02 0.115E+03 0.499E+03 -.611E+02 -.129E+03 -.469E+03 0.589E+01 0.142E+02 -.303E+02 0.145E-02 0.117E-02 -.556E-03 0.177E+03 0.141E+03 -.241E+03 -.209E+03 -.168E+03 0.236E+03 0.327E+02 0.268E+02 0.550E+01 -.241E-03 -.396E-04 0.359E-02 -.249E+03 -.918E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.183E+02 0.603E+01 -.243E-02 -.410E-03 -.297E-02 0.177E+03 0.141E+03 -.241E+03 -.209E+03 -.168E+03 0.236E+03 0.327E+02 0.268E+02 0.550E+01 -.233E-03 -.280E-04 0.360E-02 -.249E+03 -.918E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.183E+02 0.603E+01 -.333E-02 -.752E-03 -.285E-02 -.241E+02 -.236E+02 0.236E+03 0.166E+02 0.244E+02 -.276E+03 0.744E+01 -.737E+00 0.393E+02 0.487E-03 -.361E-03 0.823E-03 0.300E+02 0.369E+02 0.571E+03 -.241E+02 -.471E+02 -.544E+03 -.585E+01 0.102E+02 -.272E+02 0.508E-03 -.435E-03 -.824E-03 -.241E+02 -.236E+02 0.236E+03 0.166E+02 0.244E+02 -.276E+03 0.744E+01 -.737E+00 0.393E+02 0.521E-03 -.322E-03 0.778E-03 0.300E+02 0.369E+02 0.571E+03 -.241E+02 -.471E+02 -.544E+03 -.585E+01 0.102E+02 -.272E+02 0.287E-03 -.861E-04 -.738E-03 -.269E+02 0.351E+02 0.633E+02 0.645E+02 -.533E+02 -.533E+02 -.376E+02 0.183E+02 -.996E+01 -.166E-02 -.229E-02 0.338E-04 0.528E+02 -.566E+02 0.792E+03 -.790E+02 0.690E+02 -.784E+03 0.262E+02 -.124E+02 -.712E+01 -.112E-02 -.230E-02 -.232E-02 -.269E+02 0.351E+02 0.633E+02 0.645E+02 -.533E+02 -.533E+02 -.376E+02 0.183E+02 -.996E+01 -.160E-02 -.231E-02 0.503E-04 0.528E+02 -.566E+02 0.792E+03 -.790E+02 0.690E+02 -.784E+03 0.262E+02 -.124E+02 -.712E+01 -.132E-02 -.264E-02 -.232E-02 0.384E+02 -.199E+02 0.198E+03 -.573E+02 0.378E+02 -.170E+03 0.188E+02 -.180E+02 -.279E+02 0.452E-05 -.173E-02 -.659E-03 -.485E+02 -.968E+01 0.493E+03 0.336E+02 -.625E+01 -.469E+03 0.149E+02 0.160E+02 -.244E+02 -.123E-02 -.920E-03 -.102E-03 0.384E+02 -.199E+02 0.198E+03 -.573E+02 0.378E+02 -.170E+03 0.188E+02 -.180E+02 -.279E+02 0.519E-04 -.165E-02 -.484E-03 -.485E+02 -.968E+01 0.493E+03 0.336E+02 -.625E+01 -.469E+03 0.149E+02 0.160E+02 -.244E+02 -.140E-02 -.958E-03 -.197E-03 0.868E+01 0.297E+01 -.743E+03 -.260E+02 -.138E+01 0.771E+03 0.173E+02 -.163E+01 -.272E+02 -.988E-03 -.980E-04 0.103E-02 0.824E+01 0.190E+00 -.107E+04 -.246E+02 0.206E+02 0.110E+04 0.164E+02 -.208E+02 -.272E+02 0.156E-02 -.202E-02 0.667E-03 0.868E+01 0.297E+01 -.743E+03 -.260E+02 -.138E+01 0.771E+03 0.173E+02 -.163E+01 -.272E+02 -.985E-03 -.101E-03 0.103E-02 0.824E+01 0.190E+00 -.107E+04 -.246E+02 0.206E+02 0.110E+04 0.164E+02 -.208E+02 -.272E+02 0.156E-02 -.202E-02 0.665E-03 0.196E+01 -.436E+01 -.804E+03 0.114E+02 0.669E+01 0.833E+03 -.133E+02 -.237E+01 -.288E+02 0.671E-03 0.846E-03 0.233E-02 -.294E+02 0.146E+02 -.105E+04 0.662E+02 -.549E+01 0.106E+04 -.369E+02 -.912E+01 -.539E+01 0.133E-02 0.413E-03 0.586E-05 0.196E+01 -.436E+01 -.804E+03 0.114E+02 0.669E+01 0.833E+03 -.133E+02 -.237E+01 -.288E+02 0.673E-03 0.850E-03 0.234E-02 -.294E+02 0.146E+02 -.105E+04 0.662E+02 -.549E+01 0.106E+04 -.369E+02 -.912E+01 -.539E+01 0.133E-02 0.412E-03 0.652E-05 -.670E+01 -.436E+02 -.108E+04 0.148E+02 0.559E+02 0.104E+04 -.805E+01 -.123E+02 0.387E+02 0.340E-02 -.143E-02 0.152E-02 0.878E+01 -.326E+00 -.443E+03 -.992E+01 0.557E+01 0.472E+03 0.113E+01 -.520E+01 -.285E+02 -.241E-03 0.183E-02 0.186E-02 -.670E+01 -.436E+02 -.108E+04 0.148E+02 0.559E+02 0.104E+04 -.805E+01 -.123E+02 0.387E+02 0.340E-02 -.143E-02 0.152E-02 0.878E+01 -.326E+00 -.443E+03 -.992E+01 0.557E+01 0.472E+03 0.113E+01 -.520E+01 -.285E+02 -.239E-03 0.183E-02 0.186E-02 0.132E+02 -.471E+02 -.267E+02 -.156E+02 0.527E+02 0.323E+02 0.245E+01 -.563E+01 -.560E+01 0.350E-04 0.329E-04 0.251E-03 0.205E+01 0.176E+02 0.171E+03 -.152E+00 -.207E+02 -.176E+03 -.196E+01 0.309E+01 0.490E+01 0.139E-03 -.728E-04 -.436E-03 0.132E+02 -.471E+02 -.267E+02 -.156E+02 0.527E+02 0.323E+02 0.245E+01 -.563E+01 -.560E+01 0.367E-04 0.357E-04 0.246E-03 0.205E+01 0.176E+02 0.171E+03 -.152E+00 -.207E+02 -.176E+03 -.196E+01 0.309E+01 0.490E+01 0.844E-04 -.663E-05 -.432E-03 -.453E+02 0.345E+02 -.269E+01 0.508E+02 -.396E+02 0.631E+01 -.545E+01 0.505E+01 -.355E+01 0.215E-04 0.373E-05 0.171E-03 0.364E+02 -.210E+02 0.128E+03 -.413E+02 0.258E+02 -.130E+03 0.480E+01 -.487E+01 0.198E+01 -.209E-04 0.128E-03 -.284E-03 -.453E+02 0.345E+02 -.269E+01 0.508E+02 -.396E+02 0.631E+01 -.545E+01 0.505E+01 -.355E+01 0.289E-04 0.808E-05 0.166E-03 0.364E+02 -.210E+02 0.128E+03 -.413E+02 0.258E+02 -.130E+03 0.480E+01 -.487E+01 0.198E+01 -.723E-04 0.219E-03 -.319E-03 0.608E+02 0.346E+02 0.586E+02 -.673E+02 -.383E+02 -.623E+02 0.646E+01 0.376E+01 0.365E+01 0.850E-04 0.563E-05 0.161E-03 -.370E+02 -.198E+02 0.115E+03 0.434E+02 0.231E+02 -.114E+03 -.634E+01 -.337E+01 -.838E+00 0.121E-03 0.276E-04 -.341E-03 0.608E+02 0.346E+02 0.586E+02 -.673E+02 -.383E+02 -.623E+02 0.646E+01 0.376E+01 0.365E+01 0.925E-04 -.569E-05 0.163E-03 -.370E+02 -.198E+02 0.115E+03 0.434E+02 0.231E+02 -.114E+03 -.634E+01 -.337E+01 -.838E+00 0.345E-04 -.479E-04 -.313E-03 0.268E+02 -.618E+02 -.785E+01 -.292E+02 0.692E+02 0.993E+01 0.237E+01 -.757E+01 -.214E+01 -.490E-04 -.848E-05 0.129E-03 -.122E+02 0.289E+02 0.195E+03 0.131E+02 -.350E+02 -.200E+03 -.896E+00 0.605E+01 0.465E+01 -.615E-04 -.550E-04 -.474E-03 0.268E+02 -.618E+02 -.785E+01 -.292E+02 0.692E+02 0.993E+01 0.237E+01 -.757E+01 -.214E+01 -.428E-04 -.113E-04 0.137E-03 -.122E+02 0.289E+02 0.195E+03 0.131E+02 -.350E+02 -.200E+03 -.896E+00 0.605E+01 0.465E+01 -.113E-03 -.138E-03 -.466E-03 -.671E+02 -.107E+01 0.636E+02 0.748E+02 0.321E+00 -.656E+02 -.761E+01 0.754E+00 0.203E+01 -.409E-04 -.819E-04 -.136E-03 -.260E+01 -.275E+01 0.156E+03 -.184E+00 0.322E+01 -.161E+03 0.280E+01 -.463E+00 0.449E+01 -.178E-03 -.300E-04 -.424E-03 -.671E+02 -.107E+01 0.636E+02 0.748E+02 0.321E+00 -.656E+02 -.761E+01 0.754E+00 0.203E+01 -.358E-04 -.648E-04 -.963E-04 -.260E+01 -.275E+01 0.156E+03 -.184E+00 0.322E+01 -.161E+03 0.280E+01 -.463E+00 0.449E+01 -.222E-03 -.425E-04 -.433E-03 0.329E+02 0.377E+02 0.815E+02 -.357E+02 -.425E+02 -.855E+02 0.279E+01 0.479E+01 0.398E+01 0.660E-04 -.756E-04 -.212E-03 -.601E+02 -.413E+02 0.106E+03 0.668E+02 0.457E+02 -.108E+03 -.667E+01 -.440E+01 0.124E+01 0.295E-04 -.425E-05 -.157E-03 0.329E+02 0.377E+02 0.815E+02 -.357E+02 -.425E+02 -.855E+02 0.279E+01 0.479E+01 0.398E+01 0.718E-04 -.456E-04 -.131E-03 -.601E+02 -.413E+02 0.106E+03 0.668E+02 0.457E+02 -.108E+03 -.667E+01 -.440E+01 0.124E+01 0.319E-04 -.149E-04 -.172E-03 0.468E+01 -.160E+02 -.476E+02 -.591E+01 0.200E+02 0.426E+02 0.124E+01 -.393E+01 0.508E+01 -.352E-04 0.155E-04 0.228E-03 0.164E+02 0.684E+02 -.156E+03 -.174E+02 -.760E+02 0.154E+03 0.997E+00 0.761E+01 0.170E+01 0.133E-03 0.365E-03 0.275E-03 0.468E+01 -.160E+02 -.476E+02 -.591E+01 0.200E+02 0.426E+02 0.124E+01 -.393E+01 0.508E+01 -.349E-04 0.149E-04 0.227E-03 0.164E+02 0.684E+02 -.156E+03 -.174E+02 -.760E+02 0.154E+03 0.997E+00 0.761E+01 0.170E+01 0.133E-03 0.365E-03 0.275E-03 -.500E+02 0.169E+02 -.937E+02 0.562E+02 -.209E+02 0.919E+02 -.616E+01 0.396E+01 0.185E+01 -.396E-04 -.522E-04 0.180E-03 -.499E+02 -.134E+02 -.138E+03 0.559E+02 0.152E+02 0.135E+03 -.599E+01 -.186E+01 0.378E+01 -.178E-03 -.181E-03 0.322E-03 -.500E+02 0.169E+02 -.937E+02 0.562E+02 -.209E+02 0.919E+02 -.616E+01 0.396E+01 0.185E+01 -.390E-04 -.527E-04 0.180E-03 -.499E+02 -.134E+02 -.138E+03 0.559E+02 0.152E+02 0.135E+03 -.599E+01 -.186E+01 0.378E+01 -.178E-03 -.181E-03 0.321E-03 0.376E+02 0.190E+02 -.114E+03 -.427E+02 -.229E+02 0.113E+03 0.514E+01 0.403E+01 0.132E+01 -.153E-03 -.136E-03 0.174E-03 0.698E+02 -.248E+02 -.218E+03 -.768E+02 0.272E+02 0.222E+03 0.703E+01 -.252E+01 -.363E+01 -.930E-04 -.153E-04 0.294E-03 0.376E+02 0.190E+02 -.114E+03 -.427E+02 -.229E+02 0.113E+03 0.514E+01 0.403E+01 0.132E+01 -.153E-03 -.135E-03 0.175E-03 0.698E+02 -.248E+02 -.218E+03 -.768E+02 0.272E+02 0.222E+03 0.703E+01 -.252E+01 -.363E+01 -.929E-04 -.152E-04 0.294E-03 -.239E+01 -.221E+02 -.480E+02 0.345E+01 0.264E+02 0.422E+02 -.102E+01 -.430E+01 0.579E+01 0.771E-04 0.239E-03 0.142E-03 0.820E+01 0.488E+02 -.130E+03 -.100E+02 -.545E+02 0.126E+03 0.181E+01 0.582E+01 0.401E+01 -.157E-04 0.165E-04 0.129E-03 -.239E+01 -.221E+02 -.480E+02 0.345E+01 0.264E+02 0.422E+02 -.102E+01 -.430E+01 0.579E+01 0.776E-04 0.240E-03 0.143E-03 0.820E+01 0.488E+02 -.130E+03 -.100E+02 -.545E+02 0.126E+03 0.181E+01 0.582E+01 0.401E+01 -.156E-04 0.161E-04 0.129E-03 0.707E+02 -.216E+02 -.226E+03 -.776E+02 0.235E+02 0.231E+03 0.694E+01 -.191E+01 -.424E+01 0.204E-04 -.419E-04 0.521E-03 0.373E+02 0.177E+01 -.431E+00 -.436E+02 -.227E+01 -.461E+01 0.632E+01 0.499E+00 0.500E+01 -.760E-04 -.156E-04 0.228E-03 0.707E+02 -.216E+02 -.226E+03 -.776E+02 0.235E+02 0.231E+03 0.694E+01 -.191E+01 -.424E+01 0.205E-04 -.417E-04 0.521E-03 0.373E+02 0.177E+01 -.431E+00 -.436E+02 -.227E+01 -.461E+01 0.632E+01 0.499E+00 0.500E+01 -.755E-04 -.168E-04 0.227E-03 -.564E+02 0.321E+02 -.235E+03 0.619E+02 -.358E+02 0.240E+03 -.555E+01 0.368E+01 -.502E+01 0.194E-04 0.475E-04 0.251E-03 -.333E+02 0.144E+02 -.157E+02 0.397E+02 -.164E+02 0.119E+02 -.641E+01 0.194E+01 0.363E+01 0.110E-03 0.430E-04 0.254E-03 -.564E+02 0.321E+02 -.235E+03 0.619E+02 -.358E+02 0.240E+03 -.555E+01 0.368E+01 -.502E+01 0.194E-04 0.473E-04 0.251E-03 -.333E+02 0.144E+02 -.157E+02 0.397E+02 -.164E+02 0.119E+02 -.641E+01 0.194E+01 0.363E+01 0.110E-03 0.441E-04 0.255E-03 ----------------------------------------------------------------------------------------------- 0.921E+01 0.460E+02 0.898E+02 0.185E-12 0.149E-12 0.315E-11 -.922E+01 -.460E+02 -.898E+02 0.307E-02 -.132E-01 0.999E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08677 -0.10571 15.10578 0.010486 0.039727 -0.022691 3.51847 4.84458 15.10578 0.010486 0.039727 -0.022691 6.84414 9.10388 21.19996 0.040155 0.032105 0.015686 3.23891 4.15359 21.19996 0.040155 0.032105 0.015686 3.14783 8.11538 18.86459 -0.061315 0.090323 -0.060375 3.86355 1.66187 12.57795 -0.027639 0.127537 0.056400 6.75306 3.16508 18.86459 -0.061315 0.090323 -0.060375 0.25831 6.61216 12.57795 -0.027639 0.127537 0.056400 0.77551 2.34463 18.67851 0.048338 -0.010310 0.035909 6.43287 7.65315 12.38636 0.026922 -0.067120 -0.005617 4.38075 7.29493 18.67851 0.048338 -0.010310 0.035909 2.82764 2.70285 12.38636 0.026922 -0.067120 -0.005617 3.19830 8.71286 20.29490 -0.028254 -0.021917 -0.031435 3.85888 0.61605 11.58624 -0.030478 -0.038219 -0.042661 6.80354 3.76257 20.29490 -0.028254 -0.021917 -0.031435 0.25365 5.56634 11.58624 -0.030478 -0.038219 -0.042661 3.07880 9.20577 17.91439 -0.005665 -0.063201 0.068562 3.61548 1.02185 13.98940 0.013746 0.000649 -0.016179 6.68404 4.25547 17.91439 -0.005665 -0.063201 0.068562 0.01024 5.97214 13.98940 0.013746 0.000649 -0.016179 1.97098 7.20035 18.83194 -0.019127 -0.022352 0.018485 5.21219 2.33891 12.69472 0.035965 -0.003528 -0.017409 5.57621 2.25005 18.83194 -0.019127 -0.022352 0.018485 1.60695 7.28920 12.69472 0.035965 -0.003528 -0.017409 1.36573 0.75656 16.35217 -0.052375 0.075599 -0.066307 5.39625 8.94988 14.32812 0.043685 -0.028747 -0.043850 4.97097 5.70686 16.35217 -0.052375 0.075599 -0.066307 1.79101 3.99959 14.32812 0.043685 -0.028747 -0.043850 2.21290 4.92341 16.89929 -0.066218 0.116287 0.075532 4.84904 4.81250 13.64544 -0.018625 0.023229 0.015057 5.81813 -0.02689 16.89929 -0.066218 0.116287 0.075532 1.24381 9.76280 13.64544 -0.018625 0.023229 0.015057 0.54488 7.85063 15.77780 -0.059856 -0.026383 0.031991 6.63529 1.92862 14.73564 -0.038678 0.042640 -0.043562 4.15012 2.90033 15.77780 -0.059856 -0.026383 0.031991 3.03005 6.87891 14.73564 -0.038678 0.042640 -0.043562 1.13917 0.60965 20.56015 -0.030429 -0.059587 0.052264 1.24096 7.93148 21.92760 -0.048470 0.004214 0.009861 4.74441 5.55995 20.56015 -0.030429 -0.059587 0.052264 4.84619 2.98118 21.92760 -0.048470 0.004214 0.009861 1.59009 5.36881 20.77391 0.071386 -0.043232 -0.006718 1.96862 2.71216 22.12773 -0.104878 -0.048866 -0.048083 5.19532 0.41851 20.77391 0.071386 -0.043232 -0.006718 5.57386 7.66246 22.12773 -0.104878 -0.048866 -0.048083 3.33129 5.14608 23.11431 0.058279 0.018349 -0.019887 3.20627 3.14792 19.47589 -0.010525 0.061117 0.077186 6.93652 0.19579 23.11431 0.058279 0.018349 -0.019887 6.81150 8.09822 19.47589 -0.010525 0.061117 0.077186 1.08697 1.40252 17.02629 0.004928 0.012944 0.045509 5.73348 8.43502 13.49782 -0.055217 -0.027236 0.001449 4.69221 6.35282 17.02629 0.004928 0.012944 0.045509 2.12824 3.48473 13.49782 -0.055217 -0.027236 0.001449 2.00550 0.16671 16.79667 0.035631 -0.041933 0.042649 4.72489 9.64198 14.03655 -0.031546 -0.012455 0.054238 5.61074 5.11701 16.79667 0.035631 -0.041933 0.042649 1.11966 4.69168 14.03655 -0.031546 -0.012455 0.054238 1.43823 4.50339 16.47561 -0.042553 0.003231 -0.001412 5.73525 5.26577 13.75700 -0.013079 -0.031401 -0.016715 5.04346 9.45368 16.47561 -0.042553 0.003231 -0.001412 2.13002 0.31548 13.75700 -0.013079 -0.031401 -0.016715 1.91036 5.82291 17.14437 0.005305 -0.123705 -0.085326 4.98056 4.02535 13.05493 0.023634 -0.039849 0.015914 5.51560 0.87261 17.14437 0.005305 -0.123705 -0.085326 1.37533 8.97564 13.05493 0.023634 -0.039849 0.015914 1.49288 7.75414 15.51892 0.113649 0.025514 0.026530 6.07825 2.03689 13.84628 0.007760 -0.008733 0.044328 5.09811 2.80385 15.51892 0.113649 0.025514 0.026530 2.47302 6.98719 13.84628 0.007760 -0.008733 0.044328 0.14705 7.13777 15.17020 -0.003707 -0.035529 -0.039934 0.23370 2.46409 14.57697 0.010341 -0.011722 0.011866 3.75229 2.18747 15.17020 -0.003707 -0.035529 -0.039934 3.83894 7.41438 14.57697 0.010341 -0.011722 0.011866 0.95238 1.22207 19.76419 0.001675 -0.027592 0.008191 1.12305 6.97563 21.70203 0.013964 0.020154 0.041081 4.55761 6.17237 19.76419 0.001675 -0.027592 0.008191 4.72829 2.02534 21.70203 0.013964 0.020154 0.041081 1.94910 0.08771 20.30587 -0.013924 -0.029392 0.074997 2.05585 8.17348 21.39761 0.048166 0.017855 -0.074284 5.55433 5.03801 20.30587 -0.013924 -0.029392 0.074997 5.66108 3.22319 21.39761 0.048166 0.017855 -0.074284 0.80645 4.75687 20.55511 0.049686 0.103728 -0.024725 1.13714 3.00217 22.54387 0.059247 -0.027430 -0.040271 4.41169 -0.19343 20.55511 0.049686 0.103728 -0.024725 4.74238 7.95246 22.54387 0.059247 -0.027430 -0.040271 1.72302 5.95729 19.97030 0.059972 0.009169 -0.015468 1.69844 1.91695 21.57626 0.024344 0.054410 -0.016353 5.32825 1.00700 19.97030 0.059972 0.009169 -0.015468 5.30368 6.86725 21.57626 0.024344 0.054410 -0.016353 2.53016 5.35172 23.62855 0.026702 0.025910 0.007778 2.44150 3.08463 18.86039 -0.014190 0.018229 -0.014231 6.13539 0.40143 23.62855 0.026702 0.025910 0.007778 6.04674 8.03492 18.86039 -0.014190 0.018229 -0.014231 0.35493 -0.23460 23.72409 -0.062721 -0.038317 -0.024396 0.43415 7.84589 18.99782 0.005506 -0.034166 -0.053572 3.96016 4.71569 23.72409 -0.062721 -0.038317 -0.024396 4.03939 2.89559 18.99782 0.005506 -0.034166 -0.053572 ----------------------------------------------------------------------------------- total drift: -0.001368 0.000534 0.005569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4613077153 eV energy without entropy= -504.4433673720 energy(sigma->0) = -504.45233754 d Force = 0.8086970E-03[ 0.131E-03, 0.149E-02] d Energy = 0.8349175E-03-0.262E-04 d Force =-0.6899694E+01[-0.689E+01,-0.691E+01] d Ewald =-0.6899694E+01 0.187E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8503563E-03 (-0.3258305E+00) number of electron 319.9999978 magnetization augmentation part 24.2822672 magnetization free energy = -0.499279900030E+03 energy without entropy= -0.499263229225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7689139E-02 (-0.7002261E-02) number of electron 319.9999978 magnetization augmentation part 24.2552649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7809 0.7809 free energy = -0.499287589169E+03 energy without entropy= -0.499266412617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5833739E-02 (-0.6910020E-03) number of electron 319.9999979 magnetization augmentation part 24.3157009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.1246 0.2419 free energy = -0.499293422908E+03 energy without entropy= -0.499288977719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8132847E-02 (-0.3082051E-03) number of electron 319.9999978 magnetization augmentation part 24.2795846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.0567 1.0125 0.2469 free energy = -0.499285290061E+03 energy without entropy= -0.499268263214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1676041E-03 (-0.1912954E-03) number of electron 319.9999978 magnetization augmentation part 24.2708965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 2.1024 1.0224 0.2519 0.5080 free energy = -0.499285457665E+03 energy without entropy= -0.499266394454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6325374E-04 (-0.1897016E-03) number of electron 319.9999978 magnetization augmentation part 24.2749455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 2.1571 0.9986 0.9193 0.2502 0.1729 free energy = -0.499285394411E+03 energy without entropy= -0.499267172265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1015406E-03 (-0.7053275E-04) number of electron 319.9999978 magnetization augmentation part 24.2784708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 2.4848 1.2672 1.2672 0.7457 0.2507 0.1685 free energy = -0.499285292871E+03 energy without entropy= -0.499267891097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1917801E-05 (-0.3282974E-05) number of electron 319.9999978 magnetization augmentation part 24.2784708 magnetization free energy = -0.499285290953E+03 energy without entropy= -0.499267379118E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4823 2 -41.4823 3 -44.6112 4 -44.6112 5 -99.8888 6 -96.0189 7 -99.8888 8 -96.0192 9 -79.6370 10 -75.7333 11 -79.6370 12 -75.7329 13 -79.8764 14 -75.3386 15 -79.8764 16 -75.3393 17 -79.2360 18 -76.1331 19 -79.2360 20 -76.1332 21 -79.5856 22 -75.9677 23 -79.5856 24 -75.9680 25 -78.3715 26 -77.0418 27 -78.3715 28 -77.0418 29 -78.7324 30 -76.5097 31 -78.7324 32 -76.5098 33 -77.4453 34 -77.3923 35 -77.4454 36 -77.3923 37 -80.5501 38 -80.5541 39 -80.5501 40 -80.5541 41 -80.5111 42 -80.8527 43 -80.5111 44 -80.8527 45 -81.7479 46 -79.8571 47 -81.7479 48 -79.8571 49 -42.3192 50 -39.5991 51 -42.3192 52 -39.5992 53 -42.1033 54 -40.1260 55 -42.1032 56 -40.1260 57 -42.4422 58 -39.7230 59 -42.4422 60 -39.7230 61 -42.5203 62 -39.7957 63 -42.5203 64 -39.7956 65 -41.1131 66 -39.6262 67 -41.1131 68 -39.6260 69 -40.2874 70 -41.1456 71 -40.2874 72 -41.1456 73 -43.2593 74 -44.1310 75 -43.2593 76 -44.1310 77 -43.9092 78 -43.7669 79 -43.9092 80 -43.7669 81 -43.4237 82 -44.9368 83 -43.4237 84 -44.9368 85 -43.6196 86 -43.8633 87 -43.6196 88 -43.8633 89 -45.5804 90 -43.2566 91 -45.5804 92 -43.2566 93 -45.4704 94 -43.0719 95 -45.4704 96 -43.0719 E-fermi : -1.8501 XC(G=0): -4.3349 alpha+bet : -3.1374 Fermi energy: -1.8500856056 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3140 2.00000 2 -28.2978 2.00000 3 -26.4129 2.00000 4 -26.4059 2.00000 5 -25.6089 2.00000 6 -25.5706 2.00000 7 -25.3479 2.00000 8 -25.3354 2.00000 9 -25.2173 2.00000 10 -25.0397 2.00000 11 -24.9410 2.00000 12 -24.9313 2.00000 13 -24.5187 2.00000 14 -24.5177 2.00000 15 -24.4556 2.00000 16 -24.4360 2.00000 17 -24.1749 2.00000 18 -24.1536 2.00000 19 -24.1321 2.00000 20 -24.1023 2.00000 21 -23.9711 2.00000 22 -23.8691 2.00000 23 -23.4654 2.00000 24 -23.4513 2.00000 25 -23.1314 2.00000 26 -23.1158 2.00000 27 -22.1783 2.00000 28 -22.1679 2.00000 29 -21.8351 2.00000 30 -21.8325 2.00000 31 -21.5819 2.00000 32 -21.4927 2.00000 33 -21.2090 2.00000 34 -21.1168 2.00000 35 -20.3592 2.00000 36 -20.3189 2.00000 37 -20.3028 2.00000 38 -20.2666 2.00000 39 -20.1168 2.00000 40 -20.0318 2.00000 41 -14.6198 2.00000 42 -14.2840 2.00000 43 -14.2654 2.00000 44 -14.2304 2.00000 45 -13.6116 2.00000 46 -13.4539 2.00000 47 -13.3118 2.00000 48 -13.2465 2.00000 49 -13.1464 2.00000 50 -12.8336 2.00000 51 -12.7857 2.00000 52 -12.6825 2.00000 53 -12.5288 2.00000 54 -12.5226 2.00000 55 -11.8423 2.00000 56 -11.7175 2.00000 57 -11.6076 2.00000 58 -11.4863 2.00000 59 -11.3940 2.00000 60 -11.3458 2.00000 61 -11.3185 2.00000 62 -11.3015 2.00000 63 -11.1996 2.00000 64 -11.0094 2.00000 65 -10.8321 2.00000 66 -10.8004 2.00000 67 -10.6024 2.00000 68 -10.5856 2.00000 69 -10.4757 2.00000 70 -10.3643 2.00000 71 -10.1569 2.00000 72 -10.0709 2.00000 73 -10.0092 2.00000 74 -9.9614 2.00000 75 -9.9432 2.00000 76 -9.9153 2.00000 77 -9.8691 2.00000 78 -9.7271 2.00000 79 -9.6134 2.00000 80 -9.6103 2.00000 81 -9.5867 2.00000 82 -9.4429 2.00000 83 -9.4280 2.00000 84 -9.3705 2.00000 85 -9.1363 2.00000 86 -8.6877 2.00000 87 -8.6488 2.00000 88 -8.5225 2.00000 89 -8.5169 2.00000 90 -8.3810 2.00000 91 -8.3651 2.00000 92 -8.3083 2.00000 93 -8.2516 2.00000 94 -8.1896 2.00000 95 -8.1512 2.00000 96 -8.1470 2.00000 97 -8.0421 2.00000 98 -8.0232 2.00000 99 -7.9410 2.00000 100 -7.8391 2.00000 101 -7.7995 2.00000 102 -7.7500 2.00000 103 -7.7251 2.00000 104 -7.6943 2.00000 105 -7.6690 2.00000 106 -7.6658 2.00000 107 -7.6058 2.00000 108 -7.5754 2.00000 109 -7.5661 2.00000 110 -7.5521 2.00000 111 -7.5047 2.00000 112 -7.4963 2.00000 113 -7.4422 2.00000 114 -7.2505 2.00000 115 -7.0961 2.00000 116 -6.9505 2.00000 117 -6.8321 2.00000 118 -6.7971 2.00000 119 -6.7155 2.00000 120 -6.6840 2.00000 121 -6.6536 2.00000 122 -6.6464 2.00000 123 -6.5091 2.00000 124 -6.4110 2.00000 125 -6.2751 2.00000 126 -6.1267 2.00000 127 -6.0173 2.00000 128 -6.0172 2.00000 129 -5.9443 2.00000 130 -5.9309 2.00000 131 -5.8851 2.00000 132 -5.8128 2.00000 133 -5.5463 2.00000 134 -5.4781 2.00000 135 -5.2460 2.00000 136 -5.2222 2.00000 137 -4.9728 2.00000 138 -4.9237 2.00000 139 -4.8613 2.00000 140 -4.7048 2.00000 141 -4.5494 2.00000 142 -4.4275 2.00000 143 -4.4092 2.00000 144 -4.3153 2.00000 145 -4.2165 2.00000 146 -4.1782 2.00000 147 -3.9452 2.00000 148 -3.9098 2.00000 149 -3.7843 2.00000 150 -3.7796 2.00000 151 -3.6851 2.00000 152 -3.6830 2.00000 153 -3.4423 2.00000 154 -3.3789 2.00000 155 -2.4883 2.00000 156 -2.3984 2.00000 157 -2.2009 2.00000 158 -2.1172 2.00000 159 -1.9216 1.95698 160 -1.8924 1.76829 161 -1.8546 1.10157 162 -0.7688 0.00000 163 -0.0444 0.00000 164 0.0222 0.00000 165 0.7069 0.00000 166 0.9597 0.00000 167 1.3518 0.00000 168 1.5841 0.00000 169 1.6749 0.00000 170 1.7326 0.00000 171 2.0274 0.00000 172 2.1123 0.00000 173 2.3938 0.00000 174 2.4404 0.00000 175 2.6139 0.00000 176 2.6791 0.00000 177 2.7267 0.00000 178 2.8108 0.00000 179 2.9337 0.00000 180 3.0555 0.00000 181 3.0724 0.00000 182 3.0861 0.00000 183 3.1394 0.00000 184 3.3174 0.00000 185 3.3450 0.00000 186 3.4189 0.00000 187 3.5594 0.00000 188 3.6186 0.00000 189 3.6643 0.00000 190 3.7750 0.00000 191 3.7844 0.00000 192 3.9076 0.00000 193 4.0131 0.00000 194 4.1600 0.00000 195 4.2087 0.00000 196 4.2204 0.00000 197 4.2230 0.00000 198 4.3708 0.00000 199 4.4565 0.00000 200 4.5059 0.00000 201 4.5540 0.00000 202 4.7245 0.00000 203 4.8714 0.00000 204 4.8778 0.00000 205 4.9891 0.00000 206 5.0352 0.00000 207 5.0942 0.00000 208 5.1566 0.00000 209 5.2456 0.00000 210 5.3573 0.00000 211 5.3689 0.00000 212 5.3706 0.00000 213 5.4564 0.00000 214 5.5351 0.00000 215 5.5395 0.00000 216 5.6373 0.00000 217 5.6593 0.00000 218 5.6755 0.00000 219 5.7158 0.00000 220 5.7968 0.00000 221 5.8099 0.00000 222 5.8306 0.00000 223 5.9145 0.00000 224 5.9827 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3078 2.00000 2 -28.2997 2.00000 3 -26.4110 2.00000 4 -26.4075 2.00000 5 -25.5996 2.00000 6 -25.5804 2.00000 7 -25.3491 2.00000 8 -25.3424 2.00000 9 -25.1747 2.00000 10 -25.0827 2.00000 11 -24.9524 2.00000 12 -24.9464 2.00000 13 -24.5620 2.00000 14 -24.5538 2.00000 15 -24.4500 2.00000 16 -24.4402 2.00000 17 -24.2135 2.00000 18 -24.2075 2.00000 19 -24.0413 2.00000 20 -24.0233 2.00000 21 -23.9221 2.00000 22 -23.8613 2.00000 23 -23.4651 2.00000 24 -23.4580 2.00000 25 -23.1263 2.00000 26 -23.1182 2.00000 27 -22.1732 2.00000 28 -22.1675 2.00000 29 -21.8591 2.00000 30 -21.8561 2.00000 31 -21.5405 2.00000 32 -21.4944 2.00000 33 -21.1824 2.00000 34 -21.1396 2.00000 35 -20.3426 2.00000 36 -20.3195 2.00000 37 -20.3072 2.00000 38 -20.2925 2.00000 39 -20.0896 2.00000 40 -20.0471 2.00000 41 -14.6093 2.00000 42 -14.4440 2.00000 43 -14.2774 2.00000 44 -14.2699 2.00000 45 -13.6112 2.00000 46 -13.5150 2.00000 47 -13.3007 2.00000 48 -13.2461 2.00000 49 -12.9886 2.00000 50 -12.9869 2.00000 51 -12.8987 2.00000 52 -12.7686 2.00000 53 -12.4774 2.00000 54 -12.3644 2.00000 55 -11.8121 2.00000 56 -11.7938 2.00000 57 -11.4964 2.00000 58 -11.4527 2.00000 59 -11.3468 2.00000 60 -11.3345 2.00000 61 -11.2017 2.00000 62 -11.1963 2.00000 63 -11.0908 2.00000 64 -10.9829 2.00000 65 -10.8102 2.00000 66 -10.7059 2.00000 67 -10.6933 2.00000 68 -10.6285 2.00000 69 -10.5013 2.00000 70 -10.4456 2.00000 71 -10.1459 2.00000 72 -10.0414 2.00000 73 -9.9590 2.00000 74 -9.9544 2.00000 75 -9.9411 2.00000 76 -9.8646 2.00000 77 -9.8014 2.00000 78 -9.7978 2.00000 79 -9.6811 2.00000 80 -9.6320 2.00000 81 -9.5620 2.00000 82 -9.4684 2.00000 83 -9.4154 2.00000 84 -9.3353 2.00000 85 -9.1018 2.00000 86 -8.8171 2.00000 87 -8.6324 2.00000 88 -8.5229 2.00000 89 -8.5116 2.00000 90 -8.4090 2.00000 91 -8.3743 2.00000 92 -8.3359 2.00000 93 -8.2219 2.00000 94 -8.1854 2.00000 95 -8.0961 2.00000 96 -8.0865 2.00000 97 -8.0157 2.00000 98 -8.0074 2.00000 99 -7.9541 2.00000 100 -7.9394 2.00000 101 -7.8515 2.00000 102 -7.8445 2.00000 103 -7.7873 2.00000 104 -7.7436 2.00000 105 -7.7119 2.00000 106 -7.6300 2.00000 107 -7.6159 2.00000 108 -7.5505 2.00000 109 -7.5425 2.00000 110 -7.5163 2.00000 111 -7.4805 2.00000 112 -7.4709 2.00000 113 -7.4489 2.00000 114 -7.3672 2.00000 115 -7.0187 2.00000 116 -6.9824 2.00000 117 -6.7990 2.00000 118 -6.7951 2.00000 119 -6.7100 2.00000 120 -6.6840 2.00000 121 -6.6831 2.00000 122 -6.6531 2.00000 123 -6.3864 2.00000 124 -6.3786 2.00000 125 -6.2236 2.00000 126 -6.1752 2.00000 127 -6.1316 2.00000 128 -6.0518 2.00000 129 -5.9406 2.00000 130 -5.9386 2.00000 131 -5.9071 2.00000 132 -5.9036 2.00000 133 -5.5732 2.00000 134 -5.5188 2.00000 135 -5.2312 2.00000 136 -5.2112 2.00000 137 -4.9755 2.00000 138 -4.9485 2.00000 139 -4.8573 2.00000 140 -4.7866 2.00000 141 -4.5092 2.00000 142 -4.4610 2.00000 143 -4.3507 2.00000 144 -4.3003 2.00000 145 -4.2333 2.00000 146 -4.2296 2.00000 147 -3.9334 2.00000 148 -3.9281 2.00000 149 -3.7770 2.00000 150 -3.7628 2.00000 151 -3.6986 2.00000 152 -3.6919 2.00000 153 -3.4165 2.00000 154 -3.3830 2.00000 155 -2.4580 2.00000 156 -2.4142 2.00000 157 -2.1759 2.00000 158 -2.1351 2.00000 159 -1.9205 1.95352 160 -1.9058 1.88490 161 -1.5022 0.00000 162 -0.7448 0.00000 163 -0.1826 0.00000 164 0.2273 0.00000 165 0.4944 0.00000 166 0.6948 0.00000 167 1.2058 0.00000 168 1.4341 0.00000 169 1.5337 0.00000 170 1.9493 0.00000 171 2.0636 0.00000 172 2.3027 0.00000 173 2.3638 0.00000 174 2.5259 0.00000 175 2.5963 0.00000 176 2.6553 0.00000 177 2.7856 0.00000 178 2.8589 0.00000 179 3.0638 0.00000 180 3.1010 0.00000 181 3.1460 0.00000 182 3.2510 0.00000 183 3.2746 0.00000 184 3.3036 0.00000 185 3.3738 0.00000 186 3.3976 0.00000 187 3.4933 0.00000 188 3.6611 0.00000 189 3.7568 0.00000 190 3.7692 0.00000 191 3.8444 0.00000 192 3.8782 0.00000 193 4.0252 0.00000 194 4.0886 0.00000 195 4.1419 0.00000 196 4.3199 0.00000 197 4.4373 0.00000 198 4.4707 0.00000 199 4.5032 0.00000 200 4.5882 0.00000 201 4.6310 0.00000 202 4.6718 0.00000 203 4.7673 0.00000 204 4.7758 0.00000 205 4.7933 0.00000 206 4.9900 0.00000 207 5.0135 0.00000 208 5.1545 0.00000 209 5.1562 0.00000 210 5.2314 0.00000 211 5.3527 0.00000 212 5.4073 0.00000 213 5.4242 0.00000 214 5.4593 0.00000 215 5.5268 0.00000 216 5.5778 0.00000 217 5.6705 0.00000 218 5.6930 0.00000 219 5.7411 0.00000 220 5.7631 0.00000 221 5.8669 0.00000 222 5.8819 0.00000 223 5.9682 0.00000 224 6.0367 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3059 2.00000 2 -28.3059 2.00000 3 -26.4094 2.00000 4 -26.4094 2.00000 5 -25.5874 2.00000 6 -25.5874 2.00000 7 -25.3675 2.00000 8 -25.3675 2.00000 9 -25.0847 2.00000 10 -25.0847 2.00000 11 -24.9596 2.00000 12 -24.9596 2.00000 13 -24.5181 2.00000 14 -24.5181 2.00000 15 -24.4459 2.00000 16 -24.4458 2.00000 17 -24.1700 2.00000 18 -24.1700 2.00000 19 -24.1132 2.00000 20 -24.1132 2.00000 21 -23.9143 2.00000 22 -23.9143 2.00000 23 -23.4587 2.00000 24 -23.4587 2.00000 25 -23.1241 2.00000 26 -23.1241 2.00000 27 -22.1735 2.00000 28 -22.1735 2.00000 29 -21.8343 2.00000 30 -21.8343 2.00000 31 -21.5360 2.00000 32 -21.5360 2.00000 33 -21.1668 2.00000 34 -21.1668 2.00000 35 -20.3351 2.00000 36 -20.3349 2.00000 37 -20.2846 2.00000 38 -20.2845 2.00000 39 -20.0750 2.00000 40 -20.0749 2.00000 41 -14.4735 2.00000 42 -14.4735 2.00000 43 -14.2736 2.00000 44 -14.2736 2.00000 45 -13.3806 2.00000 46 -13.3806 2.00000 47 -13.3140 2.00000 48 -13.3140 2.00000 49 -13.0593 2.00000 50 -13.0593 2.00000 51 -12.7537 2.00000 52 -12.7537 2.00000 53 -12.5616 2.00000 54 -12.5616 2.00000 55 -11.6963 2.00000 56 -11.6962 2.00000 57 -11.5388 2.00000 58 -11.5388 2.00000 59 -11.4300 2.00000 60 -11.4300 2.00000 61 -11.2531 2.00000 62 -11.2531 2.00000 63 -11.1061 2.00000 64 -11.1061 2.00000 65 -10.7584 2.00000 66 -10.7584 2.00000 67 -10.6427 2.00000 68 -10.6427 2.00000 69 -10.5643 2.00000 70 -10.5643 2.00000 71 -10.0805 2.00000 72 -10.0805 2.00000 73 -9.9904 2.00000 74 -9.9904 2.00000 75 -9.8936 2.00000 76 -9.8936 2.00000 77 -9.6544 2.00000 78 -9.6544 2.00000 79 -9.6059 2.00000 80 -9.6059 2.00000 81 -9.6024 2.00000 82 -9.6024 2.00000 83 -9.4354 2.00000 84 -9.4354 2.00000 85 -8.9529 2.00000 86 -8.9529 2.00000 87 -8.5716 2.00000 88 -8.5716 2.00000 89 -8.4192 2.00000 90 -8.4192 2.00000 91 -8.3229 2.00000 92 -8.3229 2.00000 93 -8.2605 2.00000 94 -8.2605 2.00000 95 -8.1107 2.00000 96 -8.1107 2.00000 97 -8.0181 2.00000 98 -8.0181 2.00000 99 -7.8949 2.00000 100 -7.8949 2.00000 101 -7.8097 2.00000 102 -7.8097 2.00000 103 -7.6507 2.00000 104 -7.6507 2.00000 105 -7.6258 2.00000 106 -7.6258 2.00000 107 -7.5858 2.00000 108 -7.5857 2.00000 109 -7.5571 2.00000 110 -7.5571 2.00000 111 -7.5393 2.00000 112 -7.5393 2.00000 113 -7.3763 2.00000 114 -7.3763 2.00000 115 -7.0672 2.00000 116 -7.0672 2.00000 117 -6.8507 2.00000 118 -6.8507 2.00000 119 -6.7168 2.00000 120 -6.7168 2.00000 121 -6.6288 2.00000 122 -6.6288 2.00000 123 -6.4205 2.00000 124 -6.4205 2.00000 125 -6.1315 2.00000 126 -6.1315 2.00000 127 -6.0704 2.00000 128 -6.0704 2.00000 129 -5.9420 2.00000 130 -5.9420 2.00000 131 -5.8468 2.00000 132 -5.8468 2.00000 133 -5.5050 2.00000 134 -5.5050 2.00000 135 -5.2436 2.00000 136 -5.2436 2.00000 137 -4.9484 2.00000 138 -4.9484 2.00000 139 -4.7615 2.00000 140 -4.7615 2.00000 141 -4.4806 2.00000 142 -4.4806 2.00000 143 -4.3610 2.00000 144 -4.3610 2.00000 145 -4.2311 2.00000 146 -4.2311 2.00000 147 -3.9280 2.00000 148 -3.9279 2.00000 149 -3.7606 2.00000 150 -3.7605 2.00000 151 -3.7080 2.00000 152 -3.7080 2.00000 153 -3.4068 2.00000 154 -3.4068 2.00000 155 -2.4386 2.00000 156 -2.4386 2.00000 157 -2.1584 2.00000 158 -2.1583 2.00000 159 -1.9100 1.90986 160 -1.9099 1.90936 161 -1.4696 0.00000 162 -1.4696 0.00000 163 0.3316 0.00000 164 0.3316 0.00000 165 0.9523 0.00000 166 0.9523 0.00000 167 1.2108 0.00000 168 1.2108 0.00000 169 1.5491 0.00000 170 1.5491 0.00000 171 1.9354 0.00000 172 1.9354 0.00000 173 2.3970 0.00000 174 2.3970 0.00000 175 2.7311 0.00000 176 2.7311 0.00000 177 2.8394 0.00000 178 2.8394 0.00000 179 3.0690 0.00000 180 3.0690 0.00000 181 3.1379 0.00000 182 3.1379 0.00000 183 3.2188 0.00000 184 3.2188 0.00000 185 3.4247 0.00000 186 3.4247 0.00000 187 3.5923 0.00000 188 3.5923 0.00000 189 3.7358 0.00000 190 3.7359 0.00000 191 3.8942 0.00000 192 3.8942 0.00000 193 4.2100 0.00000 194 4.2101 0.00000 195 4.2824 0.00000 196 4.2825 0.00000 197 4.3333 0.00000 198 4.3333 0.00000 199 4.4610 0.00000 200 4.4610 0.00000 201 4.6562 0.00000 202 4.6566 0.00000 203 4.7924 0.00000 204 4.7925 0.00000 205 4.8923 0.00000 206 4.8923 0.00000 207 4.9943 0.00000 208 4.9944 0.00000 209 5.0611 0.00000 210 5.0612 0.00000 211 5.2807 0.00000 212 5.2808 0.00000 213 5.4472 0.00000 214 5.4473 0.00000 215 5.5862 0.00000 216 5.5863 0.00000 217 5.6358 0.00000 218 5.6358 0.00000 219 5.7215 0.00000 220 5.7215 0.00000 221 5.8048 0.00000 222 5.8049 0.00000 223 5.8903 0.00000 224 5.8904 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3046 2.00000 2 -28.3029 2.00000 3 -26.4099 2.00000 4 -26.4086 2.00000 5 -25.5944 2.00000 6 -25.5774 2.00000 7 -25.3800 2.00000 8 -25.3616 2.00000 9 -25.0876 2.00000 10 -25.0813 2.00000 11 -24.9905 2.00000 12 -24.9484 2.00000 13 -24.5649 2.00000 14 -24.5630 2.00000 15 -24.4455 2.00000 16 -24.4447 2.00000 17 -24.2112 2.00000 18 -24.2100 2.00000 19 -24.0518 2.00000 20 -23.9952 2.00000 21 -23.9364 2.00000 22 -23.8589 2.00000 23 -23.4623 2.00000 24 -23.4606 2.00000 25 -23.1290 2.00000 26 -23.1157 2.00000 27 -22.1725 2.00000 28 -22.1685 2.00000 29 -21.8668 2.00000 30 -21.8521 2.00000 31 -21.5317 2.00000 32 -21.4927 2.00000 33 -21.1957 2.00000 34 -21.1329 2.00000 35 -20.3434 2.00000 36 -20.3242 2.00000 37 -20.2987 2.00000 38 -20.2971 2.00000 39 -20.0862 2.00000 40 -20.0488 2.00000 41 -14.5576 2.00000 42 -14.5274 2.00000 43 -14.2783 2.00000 44 -14.2702 2.00000 45 -13.4974 2.00000 46 -13.4213 2.00000 47 -13.3219 2.00000 48 -13.2921 2.00000 49 -13.0744 2.00000 50 -13.0649 2.00000 51 -12.8632 2.00000 52 -12.7871 2.00000 53 -12.5279 2.00000 54 -12.3636 2.00000 55 -11.7169 2.00000 56 -11.6321 2.00000 57 -11.5468 2.00000 58 -11.5075 2.00000 59 -11.4354 2.00000 60 -11.2909 2.00000 61 -11.2347 2.00000 62 -11.1788 2.00000 63 -11.0259 2.00000 64 -11.0208 2.00000 65 -10.8101 2.00000 66 -10.7331 2.00000 67 -10.7036 2.00000 68 -10.6101 2.00000 69 -10.5464 2.00000 70 -10.4759 2.00000 71 -10.0539 2.00000 72 -10.0506 2.00000 73 -9.9784 2.00000 74 -9.9458 2.00000 75 -9.8913 2.00000 76 -9.8862 2.00000 77 -9.8395 2.00000 78 -9.7411 2.00000 79 -9.6764 2.00000 80 -9.6052 2.00000 81 -9.5503 2.00000 82 -9.5215 2.00000 83 -9.4132 2.00000 84 -9.3477 2.00000 85 -9.0207 2.00000 86 -9.0206 2.00000 87 -8.6313 2.00000 88 -8.5313 2.00000 89 -8.4625 2.00000 90 -8.4297 2.00000 91 -8.4085 2.00000 92 -8.3504 2.00000 93 -8.2186 2.00000 94 -8.1737 2.00000 95 -8.1347 2.00000 96 -8.0663 2.00000 97 -8.0162 2.00000 98 -7.9925 2.00000 99 -7.9546 2.00000 100 -7.9040 2.00000 101 -7.8196 2.00000 102 -7.7912 2.00000 103 -7.7140 2.00000 104 -7.7074 2.00000 105 -7.6681 2.00000 106 -7.6504 2.00000 107 -7.5828 2.00000 108 -7.5752 2.00000 109 -7.5459 2.00000 110 -7.5339 2.00000 111 -7.4857 2.00000 112 -7.4688 2.00000 113 -7.4147 2.00000 114 -7.3970 2.00000 115 -7.1102 2.00000 116 -7.0474 2.00000 117 -6.8915 2.00000 118 -6.8009 2.00000 119 -6.7184 2.00000 120 -6.6953 2.00000 121 -6.6533 2.00000 122 -6.5582 2.00000 123 -6.4413 2.00000 124 -6.2736 2.00000 125 -6.2015 2.00000 126 -6.1851 2.00000 127 -6.1474 2.00000 128 -6.1151 2.00000 129 -5.9466 2.00000 130 -5.9393 2.00000 131 -5.9069 2.00000 132 -5.8948 2.00000 133 -5.5983 2.00000 134 -5.4775 2.00000 135 -5.2227 2.00000 136 -5.2058 2.00000 137 -4.9652 2.00000 138 -4.9521 2.00000 139 -4.8267 2.00000 140 -4.8189 2.00000 141 -4.5031 2.00000 142 -4.4591 2.00000 143 -4.3767 2.00000 144 -4.3119 2.00000 145 -4.2258 2.00000 146 -4.2106 2.00000 147 -3.9392 2.00000 148 -3.9181 2.00000 149 -3.7966 2.00000 150 -3.7539 2.00000 151 -3.7201 2.00000 152 -3.6833 2.00000 153 -3.4002 2.00000 154 -3.3900 2.00000 155 -2.4724 2.00000 156 -2.4102 2.00000 157 -2.1742 2.00000 158 -2.1282 2.00000 159 -1.9137 1.92799 160 -1.9101 1.91057 161 -1.1752 0.00000 162 -1.1677 0.00000 163 -0.2071 0.00000 164 -0.0045 0.00000 165 0.7626 0.00000 166 0.9126 0.00000 167 1.2594 0.00000 168 1.6537 0.00000 169 1.7237 0.00000 170 1.7677 0.00000 171 1.9570 0.00000 172 1.9991 0.00000 173 2.4660 0.00000 174 2.5355 0.00000 175 2.5711 0.00000 176 2.7293 0.00000 177 2.7885 0.00000 178 2.8194 0.00000 179 2.9541 0.00000 180 2.9720 0.00000 181 3.1937 0.00000 182 3.2360 0.00000 183 3.2525 0.00000 184 3.3045 0.00000 185 3.3601 0.00000 186 3.3741 0.00000 187 3.5514 0.00000 188 3.5714 0.00000 189 3.6484 0.00000 190 3.7272 0.00000 191 3.8645 0.00000 192 3.8771 0.00000 193 3.9927 0.00000 194 4.1302 0.00000 195 4.2377 0.00000 196 4.2977 0.00000 197 4.3765 0.00000 198 4.4502 0.00000 199 4.4908 0.00000 200 4.5100 0.00000 201 4.6993 0.00000 202 4.7611 0.00000 203 4.8384 0.00000 204 4.8827 0.00000 205 4.9348 0.00000 206 4.9898 0.00000 207 5.0466 0.00000 208 5.0936 0.00000 209 5.2177 0.00000 210 5.2193 0.00000 211 5.2944 0.00000 212 5.3901 0.00000 213 5.4540 0.00000 214 5.4844 0.00000 215 5.5411 0.00000 216 5.5713 0.00000 217 5.6417 0.00000 218 5.6463 0.00000 219 5.6892 0.00000 220 5.7607 0.00000 221 5.7643 0.00000 222 5.8798 0.00000 223 5.8861 0.00000 224 5.9711 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.952 0.000 0.011 -0.008 0.000 0.024 -0.016 -0.000 0.000 6.922 0.001 -0.000 10.355 0.001 -0.001 0.002 0.011 0.001 6.923 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 0.000 0.000 10.355 0.001 -0.001 14.571 0.001 -0.001 0.006 0.024 0.001 10.356 0.001 0.001 14.573 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.001 -0.000 0.008 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.909 -0.043 -0.002 -0.041 0.025 -0.000 0.005 -0.004 0.008 0.006 -0.009 -0.014 0.016 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.041 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.025 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.019 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.006 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.016 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289390 Edisp (eV): -5.18387 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78418.03435 78435.02958-85023.19329 -232.64443 620.09467 101.80711 Hartree 83184.83899 83385.52317-77464.92055 -88.57919 288.95844 81.99507 E(xc) -1469.49997 -1470.61876 -1472.47770 -0.80245 1.72290 0.15271 Local ************************158157.70229 284.73939 -825.58900 -185.10986 n-local -843.96755 -838.13360 -852.39888 -1.79586 2.60875 0.75519 augment 205.46907 212.54605 217.72978 2.33913 -5.52155 0.22981 Kinetic 6045.25604 6133.31727 6226.80574 36.39555 -81.70363 1.55851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69754 -6.82692 -5.81313 0.02624 0.19240 -0.02446 ------------------------------------------------------------------------------------- Total 2.46759 -3.53243 -3.82710 -0.32161 0.76298 1.36409 in kB 2.13003 -3.04920 -3.30356 -0.27762 0.65860 1.17748 external pressure = -1.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.443E+01 -.316E+01 0.148E+03 -.355E+01 0.312E+01 -.149E+03 -.899E+00 0.584E-01 0.139E+01 -.157E-03 -.153E-03 -.107E-01 0.443E+01 -.316E+01 0.148E+03 -.355E+01 0.312E+01 -.149E+03 -.899E+00 0.584E-01 0.139E+01 -.100E-03 -.486E-03 -.107E-01 0.285E+01 -.443E+01 -.278E+03 -.297E+01 0.372E+01 0.277E+03 0.148E+00 0.737E+00 0.119E+01 0.342E-03 -.220E-03 -.847E-02 0.285E+01 -.443E+01 -.278E+03 -.297E+01 0.372E+01 0.277E+03 0.148E+00 0.737E+00 0.119E+01 0.342E-03 -.227E-03 -.847E-02 -.191E+01 -.102E+02 -.284E+03 0.126E+01 0.121E+02 0.279E+03 0.640E+00 -.197E+01 0.526E+01 -.107E-02 0.191E-02 -.371E-01 0.507E+01 0.875E+01 0.990E+03 -.643E+01 -.109E+02 -.996E+03 0.135E+01 0.213E+01 0.612E+01 0.110E-02 0.201E-02 -.185E-01 -.191E+01 -.102E+02 -.284E+03 0.126E+01 0.121E+02 0.279E+03 0.640E+00 -.197E+01 0.526E+01 -.109E-02 0.185E-02 -.372E-01 0.507E+01 0.875E+01 0.990E+03 -.643E+01 -.109E+02 -.996E+03 0.135E+01 0.213E+01 0.612E+01 0.994E-03 0.254E-02 -.155E-01 -.183E+03 0.109E+03 -.190E+03 0.218E+03 -.130E+03 0.180E+03 -.352E+02 0.214E+02 0.962E+01 0.144E-02 -.118E-02 -.360E-01 0.207E+03 -.167E+03 0.110E+04 -.238E+03 0.197E+03 -.111E+04 0.312E+02 -.301E+02 0.142E+02 0.931E-02 -.107E-01 -.416E-02 -.183E+03 0.109E+03 -.190E+03 0.218E+03 -.130E+03 0.180E+03 -.352E+02 0.214E+02 0.962E+01 0.145E-02 -.117E-02 -.359E-01 0.207E+03 -.167E+03 0.110E+04 -.238E+03 0.197E+03 -.111E+04 0.312E+02 -.301E+02 0.142E+02 0.109E-01 -.134E-01 -.451E-02 -.251E+02 -.896E+02 -.833E+03 0.274E+02 0.101E+03 0.866E+03 -.240E+01 -.115E+02 -.328E+02 -.223E-02 0.286E-02 -.327E-01 -.477E+00 0.217E+03 0.127E+04 0.411E+00 -.256E+03 -.131E+04 0.412E-01 0.383E+02 0.376E+02 0.909E-03 0.137E-01 0.168E-01 -.251E+02 -.896E+02 -.833E+03 0.274E+02 0.101E+03 0.866E+03 -.240E+01 -.115E+02 -.328E+02 -.223E-02 0.282E-02 -.327E-01 -.477E+00 0.217E+03 0.127E+04 0.411E+00 -.256E+03 -.131E+04 0.412E-01 0.383E+02 0.376E+02 0.101E-02 0.105E-01 0.148E-01 -.303E+00 -.193E+03 0.723E+02 -.126E+00 0.231E+03 -.105E+03 0.418E+00 -.378E+02 0.332E+02 -.294E-02 -.308E-02 -.374E-01 0.554E+02 0.115E+03 0.499E+03 -.612E+02 -.129E+03 -.469E+03 0.585E+01 0.142E+02 -.301E+02 0.460E-02 0.704E-02 -.351E-01 -.303E+00 -.193E+03 0.723E+02 -.126E+00 0.231E+03 -.105E+03 0.418E+00 -.378E+02 0.332E+02 -.296E-02 -.326E-02 -.374E-01 0.554E+02 0.115E+03 0.499E+03 -.612E+02 -.129E+03 -.469E+03 0.585E+01 0.142E+02 -.301E+02 0.410E-02 0.535E-02 -.318E-01 0.176E+03 0.141E+03 -.242E+03 -.209E+03 -.168E+03 0.237E+03 0.326E+02 0.269E+02 0.542E+01 -.701E-03 -.129E-02 -.324E-01 -.250E+03 -.919E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.183E+02 0.598E+01 -.138E-01 -.740E-02 -.104E-01 0.176E+03 0.141E+03 -.242E+03 -.209E+03 -.168E+03 0.237E+03 0.326E+02 0.269E+02 0.542E+01 -.714E-03 -.130E-02 -.325E-01 -.250E+03 -.919E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.183E+02 0.598E+01 -.115E-01 -.539E-02 -.970E-02 -.241E+02 -.235E+02 0.236E+03 0.167E+02 0.243E+02 -.276E+03 0.737E+01 -.790E+00 0.393E+02 -.155E-02 0.248E-02 -.369E-01 0.303E+02 0.368E+02 0.571E+03 -.246E+02 -.470E+02 -.544E+03 -.576E+01 0.102E+02 -.272E+02 0.325E-02 -.171E-02 -.302E-01 -.241E+02 -.235E+02 0.236E+03 0.167E+02 0.243E+02 -.276E+03 0.737E+01 -.790E+00 0.393E+02 -.159E-02 0.211E-02 -.367E-01 0.303E+02 0.368E+02 0.571E+03 -.246E+02 -.470E+02 -.544E+03 -.576E+01 0.102E+02 -.272E+02 0.402E-02 -.328E-02 -.304E-01 -.271E+02 0.354E+02 0.631E+02 0.647E+02 -.539E+02 -.528E+02 -.376E+02 0.185E+02 -.103E+02 -.463E-02 0.138E-02 -.356E-01 0.524E+02 -.571E+02 0.792E+03 -.786E+02 0.694E+02 -.784E+03 0.262E+02 -.123E+02 -.708E+01 -.176E-02 -.780E-02 -.215E-01 -.271E+02 0.354E+02 0.631E+02 0.647E+02 -.539E+02 -.528E+02 -.376E+02 0.185E+02 -.103E+02 -.461E-02 0.170E-02 -.356E-01 0.524E+02 -.571E+02 0.792E+03 -.786E+02 0.694E+02 -.784E+03 0.262E+02 -.123E+02 -.708E+01 -.103E-02 -.576E-02 -.218E-01 0.383E+02 -.200E+02 0.197E+03 -.570E+02 0.378E+02 -.169E+03 0.188E+02 -.178E+02 -.278E+02 -.225E-02 -.319E-02 -.354E-01 -.489E+02 -.976E+01 0.493E+03 0.340E+02 -.610E+01 -.469E+03 0.149E+02 0.159E+02 -.245E+02 -.611E-02 -.610E-03 -.318E-01 0.383E+02 -.200E+02 0.197E+03 -.570E+02 0.378E+02 -.169E+03 0.188E+02 -.178E+02 -.278E+02 -.220E-02 -.365E-02 -.362E-01 -.489E+02 -.976E+01 0.493E+03 0.340E+02 -.610E+01 -.469E+03 0.149E+02 0.159E+02 -.245E+02 -.540E-02 -.510E-03 -.311E-01 0.849E+01 0.253E+01 -.743E+03 -.258E+02 -.906E+00 0.770E+03 0.173E+02 -.165E+01 -.271E+02 -.203E-02 -.188E-02 -.313E-01 0.858E+01 0.384E+00 -.107E+04 -.249E+02 0.202E+02 0.110E+04 0.164E+02 -.205E+02 -.274E+02 0.582E-03 -.343E-02 -.242E-01 0.849E+01 0.253E+01 -.743E+03 -.258E+02 -.906E+00 0.770E+03 0.173E+02 -.165E+01 -.271E+02 -.204E-02 -.191E-02 -.313E-01 0.858E+01 0.384E+00 -.107E+04 -.249E+02 0.202E+02 0.110E+04 0.164E+02 -.205E+02 -.274E+02 0.582E-03 -.344E-02 -.242E-01 0.234E+01 -.399E+01 -.805E+03 0.110E+02 0.635E+01 0.834E+03 -.133E+02 -.237E+01 -.288E+02 0.258E-02 0.773E-03 -.301E-01 -.296E+02 0.146E+02 -.105E+04 0.665E+02 -.566E+01 0.106E+04 -.369E+02 -.899E+01 -.536E+01 0.306E-02 -.231E-02 -.244E-01 0.234E+01 -.399E+01 -.805E+03 0.110E+02 0.635E+01 0.834E+03 -.133E+02 -.237E+01 -.288E+02 0.257E-02 0.804E-03 -.301E-01 -.296E+02 0.146E+02 -.105E+04 0.665E+02 -.566E+01 0.106E+04 -.369E+02 -.899E+01 -.536E+01 0.306E-02 -.230E-02 -.243E-01 -.707E+01 -.435E+02 -.108E+04 0.154E+02 0.560E+02 0.104E+04 -.831E+01 -.124E+02 0.386E+02 0.114E-01 -.211E-02 -.160E-01 0.880E+01 -.162E+00 -.443E+03 -.992E+01 0.552E+01 0.471E+03 0.110E+01 -.534E+01 -.285E+02 -.718E-03 0.487E-02 -.325E-01 -.707E+01 -.435E+02 -.108E+04 0.154E+02 0.560E+02 0.104E+04 -.831E+01 -.124E+02 0.386E+02 0.114E-01 -.210E-02 -.160E-01 0.880E+01 -.162E+00 -.443E+03 -.992E+01 0.552E+01 0.471E+03 0.110E+01 -.534E+01 -.285E+02 -.729E-03 0.491E-02 -.324E-01 0.131E+02 -.470E+02 -.267E+02 -.155E+02 0.526E+02 0.324E+02 0.244E+01 -.561E+01 -.560E+01 -.104E-03 0.173E-03 -.611E-02 0.205E+01 0.175E+02 0.172E+03 -.143E+00 -.207E+02 -.176E+03 -.197E+01 0.310E+01 0.492E+01 0.123E-02 -.638E-03 -.419E-02 0.131E+02 -.470E+02 -.267E+02 -.155E+02 0.526E+02 0.324E+02 0.244E+01 -.561E+01 -.560E+01 -.107E-03 0.153E-03 -.607E-02 0.205E+01 0.175E+02 0.172E+03 -.143E+00 -.207E+02 -.176E+03 -.197E+01 0.310E+01 0.492E+01 0.156E-02 -.110E-02 -.447E-02 -.451E+02 0.344E+02 -.272E+01 0.505E+02 -.394E+02 0.630E+01 -.541E+01 0.503E+01 -.355E+01 0.339E-03 -.211E-03 -.579E-02 0.363E+02 -.209E+02 0.128E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.196E+01 0.417E-05 0.794E-03 -.479E-02 -.451E+02 0.344E+02 -.272E+01 0.505E+02 -.394E+02 0.630E+01 -.541E+01 0.503E+01 -.355E+01 0.331E-03 -.269E-03 -.577E-02 0.363E+02 -.209E+02 0.128E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.196E+01 0.116E-03 0.453E-03 -.460E-02 0.607E+02 0.347E+02 0.587E+02 -.671E+02 -.384E+02 -.624E+02 0.644E+01 0.376E+01 0.366E+01 0.960E-04 0.245E-03 -.566E-02 -.372E+02 -.200E+02 0.115E+03 0.435E+02 0.233E+02 -.115E+03 -.634E+01 -.338E+01 -.830E+00 0.395E-03 0.650E-04 -.404E-02 0.607E+02 0.347E+02 0.587E+02 -.671E+02 -.384E+02 -.624E+02 0.644E+01 0.376E+01 0.366E+01 0.869E-04 0.314E-03 -.567E-02 -.372E+02 -.200E+02 0.115E+03 0.435E+02 0.233E+02 -.115E+03 -.634E+01 -.338E+01 -.830E+00 0.659E-03 0.403E-03 -.424E-02 0.269E+02 -.623E+02 -.726E+01 -.294E+02 0.700E+02 0.935E+01 0.240E+01 -.766E+01 -.209E+01 -.857E-05 -.463E-03 -.629E-02 -.124E+02 0.288E+02 0.195E+03 0.134E+02 -.349E+02 -.200E+03 -.910E+00 0.605E+01 0.464E+01 -.535E-03 -.222E-02 -.227E-02 0.269E+02 -.623E+02 -.726E+01 -.294E+02 0.700E+02 0.935E+01 0.240E+01 -.766E+01 -.209E+01 -.123E-04 -.423E-03 -.633E-02 -.124E+02 0.288E+02 0.195E+03 0.134E+02 -.349E+02 -.200E+03 -.910E+00 0.605E+01 0.464E+01 -.349E-03 -.164E-02 -.229E-02 -.668E+02 -.148E+01 0.636E+02 0.744E+02 0.766E+00 -.655E+02 -.754E+01 0.712E+00 0.202E+01 -.209E-03 -.220E-03 -.596E-02 -.251E+01 -.275E+01 0.157E+03 -.317E+00 0.324E+01 -.161E+03 0.283E+01 -.467E+00 0.455E+01 -.192E-02 0.211E-03 -.533E-02 -.668E+02 -.148E+01 0.636E+02 0.744E+02 0.766E+00 -.655E+02 -.754E+01 0.712E+00 0.202E+01 -.227E-03 -.297E-03 -.610E-02 -.251E+01 -.275E+01 0.157E+03 -.317E+00 0.324E+01 -.161E+03 0.283E+01 -.467E+00 0.455E+01 -.158E-02 0.200E-03 -.495E-02 0.329E+02 0.375E+02 0.814E+02 -.357E+02 -.423E+02 -.854E+02 0.278E+01 0.477E+01 0.397E+01 0.248E-03 0.128E-03 -.588E-02 -.601E+02 -.412E+02 0.106E+03 0.668E+02 0.456E+02 -.107E+03 -.667E+01 -.438E+01 0.123E+01 -.220E-03 -.616E-04 -.477E-02 0.329E+02 0.375E+02 0.814E+02 -.357E+02 -.423E+02 -.854E+02 0.278E+01 0.477E+01 0.397E+01 0.267E-03 0.979E-04 -.612E-02 -.601E+02 -.412E+02 0.106E+03 0.668E+02 0.456E+02 -.107E+03 -.667E+01 -.438E+01 0.123E+01 -.185E-03 0.153E-04 -.469E-02 0.458E+01 -.159E+02 -.476E+02 -.581E+01 0.198E+02 0.426E+02 0.123E+01 -.390E+01 0.505E+01 -.139E-03 0.150E-03 -.599E-02 0.163E+02 0.682E+02 -.155E+03 -.173E+02 -.759E+02 0.153E+03 0.977E+00 0.762E+01 0.177E+01 0.741E-04 0.775E-03 -.379E-02 0.458E+01 -.159E+02 -.476E+02 -.581E+01 0.198E+02 0.426E+02 0.123E+01 -.390E+01 0.505E+01 -.139E-03 0.145E-03 -.598E-02 0.163E+02 0.682E+02 -.155E+03 -.173E+02 -.759E+02 0.153E+03 0.977E+00 0.762E+01 0.177E+01 0.740E-04 0.774E-03 -.379E-02 -.499E+02 0.166E+02 -.936E+02 0.560E+02 -.205E+02 0.919E+02 -.614E+01 0.394E+01 0.185E+01 0.271E-03 -.390E-03 -.558E-02 -.496E+02 -.137E+02 -.139E+03 0.556E+02 0.155E+02 0.135E+03 -.594E+01 -.189E+01 0.375E+01 -.276E-03 -.267E-03 -.428E-02 -.499E+02 0.166E+02 -.936E+02 0.560E+02 -.205E+02 0.919E+02 -.614E+01 0.394E+01 0.185E+01 0.270E-03 -.396E-03 -.558E-02 -.496E+02 -.137E+02 -.139E+03 0.556E+02 0.155E+02 0.135E+03 -.594E+01 -.189E+01 0.375E+01 -.275E-03 -.269E-03 -.428E-02 0.379E+02 0.191E+02 -.114E+03 -.431E+02 -.230E+02 0.113E+03 0.518E+01 0.404E+01 0.135E+01 -.558E-03 -.404E-03 -.550E-02 0.698E+02 -.251E+02 -.218E+03 -.769E+02 0.276E+02 0.222E+03 0.705E+01 -.257E+01 -.366E+01 -.176E-03 -.194E-03 -.221E-02 0.379E+02 0.191E+02 -.114E+03 -.431E+02 -.230E+02 0.113E+03 0.518E+01 0.404E+01 0.135E+01 -.559E-03 -.398E-03 -.550E-02 0.698E+02 -.251E+02 -.218E+03 -.769E+02 0.276E+02 0.222E+03 0.705E+01 -.257E+01 -.366E+01 -.175E-03 -.193E-03 -.221E-02 -.255E+01 -.219E+02 -.480E+02 0.362E+01 0.261E+02 0.423E+02 -.103E+01 -.427E+01 0.577E+01 0.182E-03 0.563E-03 -.606E-02 0.825E+01 0.488E+02 -.129E+03 -.101E+02 -.546E+02 0.125E+03 0.182E+01 0.584E+01 0.404E+01 0.228E-03 0.375E-03 -.383E-02 -.255E+01 -.219E+02 -.480E+02 0.362E+01 0.261E+02 0.423E+02 -.103E+01 -.427E+01 0.577E+01 0.182E-03 0.570E-03 -.607E-02 0.825E+01 0.488E+02 -.129E+03 -.101E+02 -.546E+02 0.125E+03 0.182E+01 0.584E+01 0.404E+01 0.228E-03 0.375E-03 -.383E-02 0.707E+02 -.220E+02 -.226E+03 -.776E+02 0.240E+02 0.230E+03 0.694E+01 -.195E+01 -.421E+01 -.909E-03 0.317E-03 0.790E-03 0.372E+02 0.186E+01 -.524E+00 -.434E+02 -.236E+01 -.444E+01 0.629E+01 0.508E+00 0.497E+01 -.415E-03 0.842E-04 -.625E-02 0.707E+02 -.220E+02 -.226E+03 -.776E+02 0.240E+02 0.230E+03 0.694E+01 -.195E+01 -.421E+01 -.909E-03 0.317E-03 0.789E-03 0.372E+02 0.186E+01 -.524E+00 -.434E+02 -.236E+01 -.444E+01 0.629E+01 0.508E+00 0.497E+01 -.418E-03 0.944E-04 -.624E-02 -.559E+02 0.327E+02 -.236E+03 0.614E+02 -.364E+02 0.241E+03 -.551E+01 0.374E+01 -.505E+01 0.115E-02 -.392E-03 0.504E-03 -.332E+02 0.146E+02 -.153E+02 0.395E+02 -.166E+02 0.116E+02 -.637E+01 0.196E+01 0.365E+01 0.578E-03 0.292E-04 -.611E-02 -.559E+02 0.327E+02 -.236E+03 0.614E+02 -.364E+02 0.241E+03 -.551E+01 0.374E+01 -.505E+01 0.115E-02 -.393E-03 0.504E-03 -.332E+02 0.146E+02 -.153E+02 0.395E+02 -.166E+02 0.116E+02 -.637E+01 0.196E+01 0.365E+01 0.579E-03 0.217E-04 -.613E-02 ----------------------------------------------------------------------------------------------- 0.893E+01 0.469E+02 0.915E+02 0.732E-12 -.103E-12 -.178E-11 -.894E+01 -.469E+02 -.901E+02 0.267E-02 -.286E-01 -.141E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08734 -0.10520 15.10454 -0.000685 0.019953 -0.001038 3.51790 4.84509 15.10454 -0.000685 0.019953 -0.001038 6.84759 9.10565 21.20203 0.030684 0.012726 0.017397 3.24235 4.15535 21.20203 0.030684 0.012726 0.017397 3.14606 8.11747 18.86638 -0.006869 -0.151324 0.023174 3.86395 1.66365 12.57877 -0.011360 -0.065834 0.030548 6.75130 3.16718 18.86638 -0.006869 -0.151324 0.023174 0.25871 6.61394 12.57877 -0.011360 -0.065834 0.030548 0.77635 2.34454 18.68076 -0.044582 0.064749 0.053407 6.43370 7.65116 12.38729 -0.057032 0.019350 -0.018719 4.38158 7.29483 18.68076 -0.044582 0.064749 0.053407 2.82847 2.70087 12.38729 -0.057032 0.019350 -0.018719 3.19651 8.71733 20.29573 -0.013206 -0.020589 -0.050073 3.85915 0.61546 11.58746 -0.028184 0.007507 0.000864 6.80175 3.76703 20.29573 -0.013206 -0.020589 -0.050073 0.25392 5.56575 11.58746 -0.028184 0.007507 0.000864 3.07500 9.20211 17.91451 -0.010111 0.055364 -0.029360 3.61731 1.02232 13.99143 0.001384 0.000008 -0.035160 6.68023 4.25181 17.91451 -0.010111 0.055364 -0.029360 0.01208 5.97262 13.99143 0.001384 0.000008 -0.035160 1.97018 7.19901 18.83715 0.017643 0.015830 0.017382 5.21086 2.33918 12.69498 0.103633 0.035114 -0.017781 5.57542 2.24872 18.83715 0.017643 0.015830 0.017382 1.60562 7.28948 12.69498 0.103633 0.035114 -0.017781 1.36430 0.75793 16.35066 -0.005845 0.043606 -0.004401 5.39722 8.94853 14.32777 0.012205 0.007806 -0.034961 4.96954 5.70823 16.35066 -0.005845 0.043606 -0.004401 1.79198 3.99823 14.32777 0.012205 0.007806 -0.034961 2.20880 4.92370 16.90046 -0.042252 -0.006325 0.024521 4.84773 4.81023 13.64611 0.002794 0.041297 0.014011 5.81403 -0.02660 16.90046 -0.042252 -0.006325 0.024521 1.24250 9.76052 13.64611 0.002794 0.041297 0.014011 0.54369 7.84835 15.77876 0.035593 -0.005264 0.019289 6.63354 1.92847 14.73591 0.014490 0.052228 -0.014198 4.14893 2.89806 15.77876 0.035593 -0.005264 0.019289 3.02830 6.87876 14.73591 0.014490 0.052228 -0.014198 1.13761 0.60831 20.56108 -0.003678 -0.044285 0.009570 1.24286 7.92740 21.92637 -0.001164 0.075330 -0.008862 4.74285 5.55860 20.56108 -0.003678 -0.044285 0.009570 4.84809 2.97711 21.92637 -0.001164 0.075330 -0.008862 1.59216 5.36909 20.77755 0.086049 -0.012091 -0.037360 1.96762 2.71170 22.12503 -0.016870 -0.010719 -0.045158 5.19739 0.41880 20.77755 0.086049 -0.012091 -0.037360 5.57285 7.66199 22.12503 -0.016870 -0.010719 -0.045158 3.33706 5.14454 23.11349 0.021932 0.031755 -0.016486 3.20543 3.15318 19.47818 -0.015129 0.032592 -0.011065 6.94229 0.19425 23.11349 0.021932 0.031755 -0.016486 6.81066 8.10347 19.47818 -0.015129 0.032592 -0.011065 1.08626 1.40331 17.02637 0.003323 0.005449 0.030468 5.73465 8.43432 13.49810 -0.057076 -0.031957 -0.012509 4.69149 6.35361 17.02637 0.003323 0.005449 0.030468 2.12941 3.48402 13.49810 -0.057076 -0.031957 -0.012509 2.00372 0.16669 16.79723 -0.010677 -0.001681 0.000834 4.72587 9.64235 14.03642 -0.015933 -0.033713 0.059586 5.60895 5.11698 16.79723 -0.010677 -0.001681 0.000834 1.12064 4.69206 14.03642 -0.015933 -0.033713 0.059586 1.43537 4.50246 16.47480 -0.020957 0.006152 0.002978 5.73337 5.26475 13.75662 -0.010104 -0.029165 -0.014804 5.04061 9.45276 16.47480 -0.020957 0.006152 0.002978 2.12813 0.31445 13.75662 -0.010104 -0.029165 -0.014804 1.90666 5.82255 17.13698 -0.033523 -0.000696 -0.047071 4.98093 4.02256 13.05680 0.021535 -0.048873 0.007104 5.51190 0.87226 17.13698 -0.033523 -0.000696 -0.047071 1.37570 8.97285 13.05680 0.021535 -0.048873 0.007104 1.49416 7.75589 15.51829 0.005099 0.019577 0.048310 6.07878 2.03604 13.84767 -0.010899 -0.000741 0.013061 5.09940 2.80559 15.51829 0.005099 0.019577 0.048310 2.47354 6.98634 13.84767 -0.010899 -0.000741 0.013061 0.14600 7.13592 15.16994 0.012108 -0.039308 -0.043482 0.23359 2.46304 14.57841 -0.014346 -0.023009 0.012116 3.75123 2.18562 15.16994 0.012108 -0.039308 -0.043482 3.83882 7.41334 14.57841 -0.014346 -0.023009 0.012116 0.95131 1.22140 19.76393 -0.000652 -0.037482 0.029747 1.12787 6.97442 21.69174 -0.003153 -0.035145 0.045954 4.55654 6.17169 19.76393 -0.000652 -0.037482 0.029747 4.73311 2.02412 21.69174 -0.003153 -0.035145 0.045954 1.94872 0.08691 20.30621 -0.035562 -0.015958 0.088225 2.05769 8.17528 21.39639 0.011177 0.008264 -0.043324 5.55396 5.03721 20.30621 -0.035562 -0.015958 0.088225 5.66293 3.22498 21.39639 0.011177 0.008264 -0.043324 0.80843 4.76025 20.55551 0.034557 0.082150 -0.013187 1.13926 3.00492 22.54165 -0.003806 -0.018815 -0.015861 4.41367 -0.19005 20.55551 0.034557 0.082150 -0.013187 4.74450 7.95521 22.54165 -0.003806 -0.018815 -0.015861 1.72780 5.95694 19.97278 0.061324 0.005302 -0.002723 1.69734 1.91879 21.57294 0.003916 0.016492 -0.031727 5.33303 1.00664 19.97278 0.061324 0.005302 -0.002723 5.30258 6.86908 21.57294 0.003916 0.016492 -0.031727 2.53525 5.35540 23.62505 0.033570 0.026562 -0.001476 2.43942 3.08835 18.86225 0.015097 0.022707 0.028437 6.14049 0.40511 23.62505 0.033570 0.026562 -0.001476 6.04466 8.03864 18.86225 0.015097 0.022707 0.028437 0.35399 -0.24197 23.72494 -0.037280 -0.050993 -0.005491 0.43177 7.84839 18.99706 -0.017178 -0.023901 -0.020704 3.95922 4.70833 23.72494 -0.037280 -0.050993 -0.005491 4.03700 2.89809 18.99706 -0.017178 -0.023901 -0.020704 ----------------------------------------------------------------------------------- total drift: -0.002322 0.002519 0.003570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4691623800 eV energy without entropy= -504.4512505453 energy(sigma->0) = -504.46020646 d Force = 0.7817124E-02[ 0.352E-02, 0.121E-01] d Energy = 0.7854665E-02-0.375E-04 d Force =-0.1318318E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1318323E+02 0.489E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007855 1 .order -0.007817 -0.012114 -0.003521 (g-gl).g = 0.262E-01 g.g = 0.278E-01 gl.gl = 0.399E-01 g(Force) = 0.278E-01 g(Stress)= 0.000E+00 ortho = 0.924E-03 gamma = 0.65707 trial = 0.42667 opt step = 0.60148 (harmonic = 0.60148) maximal distance =0.00813748 next E = -504.469846 (d E = -0.00854) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1505517E-02 (-0.5472495E-01) number of electron 319.9999980 magnetization augmentation part 24.2806085 magnetization free energy = -0.499283787354E+03 energy without entropy= -0.499266914013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1755981E-02 (-0.1207176E-02) number of electron 319.9999980 magnetization augmentation part 24.2619898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5546 0.5546 free energy = -0.499285543335E+03 energy without entropy= -0.499265161209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4302910E-03 (-0.1430178E-03) number of electron 319.9999980 magnetization augmentation part 24.2953849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 1.1075 0.1960 free energy = -0.499285973626E+03 energy without entropy= -0.499273607759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1301466E-02 (-0.4448285E-04) number of electron 319.9999980 magnetization augmentation part 24.2770505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 2.0004 1.0049 0.1948 free energy = -0.499284672160E+03 energy without entropy= -0.499267018539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1389798E-04 (-0.3532692E-04) number of electron 319.9999980 magnetization augmentation part 24.2774088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 2.0577 1.0070 0.1944 0.3689 free energy = -0.499284686058E+03 energy without entropy= -0.499267098554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1328179E-05 (-0.4229987E-04) number of electron 319.9999980 magnetization augmentation part 24.2772673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 2.1731 0.9308 0.9308 0.1951 0.1808 free energy = -0.499284687386E+03 energy without entropy= -0.499267067593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1106771E-04 (-0.1010040E-04) number of electron 319.9999980 magnetization augmentation part 24.2771530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 2.4907 1.2430 1.2430 0.8197 0.1945 0.1782 free energy = -0.499284676318E+03 energy without entropy= -0.499267037560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3778841E-06 (-0.6203368E-06) number of electron 319.9999980 magnetization augmentation part 24.2771530 magnetization free energy = -0.499284675940E+03 energy without entropy= -0.499267078185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4859 2 -41.4860 3 -44.6042 4 -44.6042 5 -99.8904 6 -96.0177 7 -99.8904 8 -96.0177 9 -79.6314 10 -75.7382 11 -79.6314 12 -75.7381 13 -79.8796 14 -75.3309 15 -79.8796 16 -75.3309 17 -79.2485 18 -76.1294 19 -79.2485 20 -76.1294 21 -79.5820 22 -75.9703 23 -79.5820 24 -75.9704 25 -78.3747 26 -77.0440 27 -78.3747 28 -77.0441 29 -78.7344 30 -76.5154 31 -78.7344 32 -76.5154 33 -77.4419 34 -77.4019 35 -77.4419 36 -77.4019 37 -80.5441 38 -80.5467 39 -80.5441 40 -80.5467 41 -80.5107 42 -80.8486 43 -80.5107 44 -80.8486 45 -81.7498 46 -79.8530 47 -81.7498 48 -79.8530 49 -42.3190 50 -39.6049 51 -42.3190 52 -39.6050 53 -42.1005 54 -40.1216 55 -42.1005 56 -40.1216 57 -42.4425 58 -39.7276 59 -42.4425 60 -39.7276 61 -42.5347 62 -39.7999 63 -42.5347 64 -39.7999 65 -41.1011 66 -39.6415 67 -41.1011 68 -39.6414 69 -40.2811 70 -41.1503 71 -40.2812 72 -41.1503 73 -43.2491 74 -44.1271 75 -43.2491 76 -44.1271 77 -43.9014 78 -43.7561 79 -43.9014 80 -43.7561 81 -43.4289 82 -44.9404 83 -43.4289 84 -44.9404 85 -43.6140 86 -43.8649 87 -43.6140 88 -43.8649 89 -45.5795 90 -43.2465 91 -45.5795 92 -43.2465 93 -45.4750 94 -43.0653 95 -45.4750 96 -43.0654 E-fermi : -1.8479 XC(G=0): -4.3273 alpha+bet : -3.1374 Fermi energy: -1.8479265471 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3136 2.00000 2 -28.2974 2.00000 3 -26.4156 2.00000 4 -26.4087 2.00000 5 -25.6078 2.00000 6 -25.5696 2.00000 7 -25.3432 2.00000 8 -25.3331 2.00000 9 -25.2155 2.00000 10 -25.0340 2.00000 11 -24.9384 2.00000 12 -24.9266 2.00000 13 -24.5150 2.00000 14 -24.5133 2.00000 15 -24.4592 2.00000 16 -24.4396 2.00000 17 -24.1850 2.00000 18 -24.1601 2.00000 19 -24.1214 2.00000 20 -24.0905 2.00000 21 -23.9735 2.00000 22 -23.8685 2.00000 23 -23.4716 2.00000 24 -23.4576 2.00000 25 -23.1320 2.00000 26 -23.1163 2.00000 27 -22.1749 2.00000 28 -22.1637 2.00000 29 -21.8409 2.00000 30 -21.8375 2.00000 31 -21.5837 2.00000 32 -21.4943 2.00000 33 -21.2143 2.00000 34 -21.1222 2.00000 35 -20.3613 2.00000 36 -20.3149 2.00000 37 -20.3112 2.00000 38 -20.2763 2.00000 39 -20.1096 2.00000 40 -20.0292 2.00000 41 -14.6201 2.00000 42 -14.2852 2.00000 43 -14.2666 2.00000 44 -14.2315 2.00000 45 -13.6087 2.00000 46 -13.4521 2.00000 47 -13.3142 2.00000 48 -13.2485 2.00000 49 -13.1409 2.00000 50 -12.8248 2.00000 51 -12.7770 2.00000 52 -12.6732 2.00000 53 -12.5200 2.00000 54 -12.5186 2.00000 55 -11.8417 2.00000 56 -11.7174 2.00000 57 -11.6084 2.00000 58 -11.4848 2.00000 59 -11.3936 2.00000 60 -11.3466 2.00000 61 -11.3195 2.00000 62 -11.3027 2.00000 63 -11.2029 2.00000 64 -11.0088 2.00000 65 -10.8324 2.00000 66 -10.7966 2.00000 67 -10.6012 2.00000 68 -10.5873 2.00000 69 -10.4728 2.00000 70 -10.3630 2.00000 71 -10.1582 2.00000 72 -10.0677 2.00000 73 -10.0120 2.00000 74 -9.9656 2.00000 75 -9.9444 2.00000 76 -9.9134 2.00000 77 -9.8650 2.00000 78 -9.7288 2.00000 79 -9.6151 2.00000 80 -9.6105 2.00000 81 -9.5873 2.00000 82 -9.4438 2.00000 83 -9.4279 2.00000 84 -9.3704 2.00000 85 -9.1414 2.00000 86 -8.6872 2.00000 87 -8.6508 2.00000 88 -8.5233 2.00000 89 -8.5170 2.00000 90 -8.3814 2.00000 91 -8.3632 2.00000 92 -8.3085 2.00000 93 -8.2510 2.00000 94 -8.1888 2.00000 95 -8.1521 2.00000 96 -8.1468 2.00000 97 -8.0425 2.00000 98 -8.0215 2.00000 99 -7.9418 2.00000 100 -7.8386 2.00000 101 -7.7972 2.00000 102 -7.7475 2.00000 103 -7.7243 2.00000 104 -7.6904 2.00000 105 -7.6679 2.00000 106 -7.6672 2.00000 107 -7.6030 2.00000 108 -7.5716 2.00000 109 -7.5645 2.00000 110 -7.5526 2.00000 111 -7.5048 2.00000 112 -7.4950 2.00000 113 -7.4451 2.00000 114 -7.2534 2.00000 115 -7.0956 2.00000 116 -6.9502 2.00000 117 -6.8286 2.00000 118 -6.7988 2.00000 119 -6.7145 2.00000 120 -6.6861 2.00000 121 -6.6551 2.00000 122 -6.6439 2.00000 123 -6.5139 2.00000 124 -6.4131 2.00000 125 -6.2768 2.00000 126 -6.1267 2.00000 127 -6.0215 2.00000 128 -6.0158 2.00000 129 -5.9501 2.00000 130 -5.9360 2.00000 131 -5.8876 2.00000 132 -5.8148 2.00000 133 -5.5490 2.00000 134 -5.4803 2.00000 135 -5.2489 2.00000 136 -5.2248 2.00000 137 -4.9722 2.00000 138 -4.9239 2.00000 139 -4.8658 2.00000 140 -4.7096 2.00000 141 -4.5537 2.00000 142 -4.4310 2.00000 143 -4.4116 2.00000 144 -4.3179 2.00000 145 -4.2183 2.00000 146 -4.1796 2.00000 147 -3.9454 2.00000 148 -3.9110 2.00000 149 -3.7858 2.00000 150 -3.7814 2.00000 151 -3.6840 2.00000 152 -3.6836 2.00000 153 -3.4464 2.00000 154 -3.3837 2.00000 155 -2.4899 2.00000 156 -2.4003 2.00000 157 -2.1970 2.00000 158 -2.1142 2.00000 159 -1.9200 1.95838 160 -1.8908 1.77502 161 -1.8509 1.06677 162 -0.7661 0.00000 163 -0.0422 0.00000 164 0.0270 0.00000 165 0.7090 0.00000 166 0.9612 0.00000 167 1.3557 0.00000 168 1.5860 0.00000 169 1.6772 0.00000 170 1.7371 0.00000 171 2.0273 0.00000 172 2.1129 0.00000 173 2.3980 0.00000 174 2.4407 0.00000 175 2.6180 0.00000 176 2.6816 0.00000 177 2.7272 0.00000 178 2.8110 0.00000 179 2.9278 0.00000 180 3.0549 0.00000 181 3.0717 0.00000 182 3.0848 0.00000 183 3.1396 0.00000 184 3.3160 0.00000 185 3.3453 0.00000 186 3.4172 0.00000 187 3.5566 0.00000 188 3.6194 0.00000 189 3.6611 0.00000 190 3.7759 0.00000 191 3.7842 0.00000 192 3.9095 0.00000 193 4.0103 0.00000 194 4.1659 0.00000 195 4.2152 0.00000 196 4.2186 0.00000 197 4.2275 0.00000 198 4.3677 0.00000 199 4.4499 0.00000 200 4.5003 0.00000 201 4.5604 0.00000 202 4.7314 0.00000 203 4.8753 0.00000 204 4.8813 0.00000 205 4.9924 0.00000 206 5.0433 0.00000 207 5.0961 0.00000 208 5.1659 0.00000 209 5.2492 0.00000 210 5.3589 0.00000 211 5.3700 0.00000 212 5.3704 0.00000 213 5.4601 0.00000 214 5.5369 0.00000 215 5.5417 0.00000 216 5.6419 0.00000 217 5.6585 0.00000 218 5.6785 0.00000 219 5.7212 0.00000 220 5.8093 0.00000 221 5.8101 0.00000 222 5.8303 0.00000 223 5.9150 0.00000 224 5.9841 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3075 2.00000 2 -28.2993 2.00000 3 -26.4137 2.00000 4 -26.4103 2.00000 5 -25.5984 2.00000 6 -25.5792 2.00000 7 -25.3455 2.00000 8 -25.3399 2.00000 9 -25.1719 2.00000 10 -25.0781 2.00000 11 -24.9489 2.00000 12 -24.9418 2.00000 13 -24.5549 2.00000 14 -24.5478 2.00000 15 -24.4536 2.00000 16 -24.4438 2.00000 17 -24.2215 2.00000 18 -24.2165 2.00000 19 -24.0356 2.00000 20 -24.0188 2.00000 21 -23.9196 2.00000 22 -23.8582 2.00000 23 -23.4713 2.00000 24 -23.4642 2.00000 25 -23.1269 2.00000 26 -23.1188 2.00000 27 -22.1696 2.00000 28 -22.1636 2.00000 29 -21.8645 2.00000 30 -21.8611 2.00000 31 -21.5424 2.00000 32 -21.4961 2.00000 33 -21.1876 2.00000 34 -21.1448 2.00000 35 -20.3486 2.00000 36 -20.3212 2.00000 37 -20.3096 2.00000 38 -20.2971 2.00000 39 -20.0845 2.00000 40 -20.0440 2.00000 41 -14.6088 2.00000 42 -14.4435 2.00000 43 -14.2785 2.00000 44 -14.2710 2.00000 45 -13.6085 2.00000 46 -13.5127 2.00000 47 -13.3027 2.00000 48 -13.2491 2.00000 49 -12.9830 2.00000 50 -12.9805 2.00000 51 -12.8906 2.00000 52 -12.7611 2.00000 53 -12.4704 2.00000 54 -12.3590 2.00000 55 -11.8118 2.00000 56 -11.7939 2.00000 57 -11.4969 2.00000 58 -11.4528 2.00000 59 -11.3479 2.00000 60 -11.3356 2.00000 61 -11.2008 2.00000 62 -11.1956 2.00000 63 -11.0932 2.00000 64 -10.9827 2.00000 65 -10.8109 2.00000 66 -10.7028 2.00000 67 -10.6939 2.00000 68 -10.6271 2.00000 69 -10.4982 2.00000 70 -10.4442 2.00000 71 -10.1446 2.00000 72 -10.0379 2.00000 73 -9.9626 2.00000 74 -9.9566 2.00000 75 -9.9438 2.00000 76 -9.8632 2.00000 77 -9.7989 2.00000 78 -9.7975 2.00000 79 -9.6821 2.00000 80 -9.6332 2.00000 81 -9.5627 2.00000 82 -9.4691 2.00000 83 -9.4173 2.00000 84 -9.3374 2.00000 85 -9.1048 2.00000 86 -8.8193 2.00000 87 -8.6317 2.00000 88 -8.5235 2.00000 89 -8.5122 2.00000 90 -8.4091 2.00000 91 -8.3736 2.00000 92 -8.3335 2.00000 93 -8.2202 2.00000 94 -8.1844 2.00000 95 -8.0960 2.00000 96 -8.0869 2.00000 97 -8.0152 2.00000 98 -8.0065 2.00000 99 -7.9517 2.00000 100 -7.9396 2.00000 101 -7.8487 2.00000 102 -7.8432 2.00000 103 -7.7865 2.00000 104 -7.7420 2.00000 105 -7.7117 2.00000 106 -7.6298 2.00000 107 -7.6164 2.00000 108 -7.5484 2.00000 109 -7.5405 2.00000 110 -7.5167 2.00000 111 -7.4793 2.00000 112 -7.4705 2.00000 113 -7.4488 2.00000 114 -7.3691 2.00000 115 -7.0189 2.00000 116 -6.9827 2.00000 117 -6.7982 2.00000 118 -6.7972 2.00000 119 -6.7088 2.00000 120 -6.6838 2.00000 121 -6.6799 2.00000 122 -6.6532 2.00000 123 -6.3918 2.00000 124 -6.3827 2.00000 125 -6.2246 2.00000 126 -6.1735 2.00000 127 -6.1297 2.00000 128 -6.0546 2.00000 129 -5.9464 2.00000 130 -5.9438 2.00000 131 -5.9112 2.00000 132 -5.9074 2.00000 133 -5.5753 2.00000 134 -5.5208 2.00000 135 -5.2344 2.00000 136 -5.2144 2.00000 137 -4.9762 2.00000 138 -4.9491 2.00000 139 -4.8607 2.00000 140 -4.7905 2.00000 141 -4.5140 2.00000 142 -4.4650 2.00000 143 -4.3522 2.00000 144 -4.3028 2.00000 145 -4.2349 2.00000 146 -4.2321 2.00000 147 -3.9337 2.00000 148 -3.9286 2.00000 149 -3.7785 2.00000 150 -3.7646 2.00000 151 -3.6981 2.00000 152 -3.6923 2.00000 153 -3.4206 2.00000 154 -3.3875 2.00000 155 -2.4597 2.00000 156 -2.4160 2.00000 157 -2.1722 2.00000 158 -2.1318 2.00000 159 -1.9188 1.95507 160 -1.9042 1.88858 161 -1.4988 0.00000 162 -0.7427 0.00000 163 -0.1784 0.00000 164 0.2302 0.00000 165 0.4987 0.00000 166 0.6975 0.00000 167 1.2096 0.00000 168 1.4379 0.00000 169 1.5352 0.00000 170 1.9521 0.00000 171 2.0679 0.00000 172 2.3033 0.00000 173 2.3630 0.00000 174 2.5277 0.00000 175 2.5938 0.00000 176 2.6535 0.00000 177 2.7869 0.00000 178 2.8590 0.00000 179 3.0637 0.00000 180 3.1003 0.00000 181 3.1468 0.00000 182 3.2506 0.00000 183 3.2731 0.00000 184 3.3014 0.00000 185 3.3715 0.00000 186 3.3945 0.00000 187 3.4919 0.00000 188 3.6614 0.00000 189 3.7571 0.00000 190 3.7664 0.00000 191 3.8449 0.00000 192 3.8786 0.00000 193 4.0224 0.00000 194 4.0877 0.00000 195 4.1372 0.00000 196 4.3212 0.00000 197 4.4376 0.00000 198 4.4777 0.00000 199 4.5052 0.00000 200 4.5910 0.00000 201 4.6274 0.00000 202 4.6747 0.00000 203 4.7647 0.00000 204 4.7814 0.00000 205 4.7944 0.00000 206 4.9922 0.00000 207 5.0144 0.00000 208 5.1549 0.00000 209 5.1592 0.00000 210 5.2399 0.00000 211 5.3596 0.00000 212 5.4090 0.00000 213 5.4272 0.00000 214 5.4611 0.00000 215 5.5309 0.00000 216 5.5771 0.00000 217 5.6742 0.00000 218 5.6968 0.00000 219 5.7438 0.00000 220 5.7661 0.00000 221 5.8707 0.00000 222 5.8883 0.00000 223 5.9858 0.00000 224 6.0406 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3056 2.00000 2 -28.3056 2.00000 3 -26.4121 2.00000 4 -26.4121 2.00000 5 -25.5864 2.00000 6 -25.5864 2.00000 7 -25.3645 2.00000 8 -25.3645 2.00000 9 -25.0812 2.00000 10 -25.0812 2.00000 11 -24.9552 2.00000 12 -24.9552 2.00000 13 -24.5142 2.00000 14 -24.5142 2.00000 15 -24.4495 2.00000 16 -24.4494 2.00000 17 -24.1784 2.00000 18 -24.1784 2.00000 19 -24.1021 2.00000 20 -24.1021 2.00000 21 -23.9150 2.00000 22 -23.9150 2.00000 23 -23.4650 2.00000 24 -23.4650 2.00000 25 -23.1247 2.00000 26 -23.1247 2.00000 27 -22.1697 2.00000 28 -22.1697 2.00000 29 -21.8396 2.00000 30 -21.8396 2.00000 31 -21.5378 2.00000 32 -21.5377 2.00000 33 -21.1721 2.00000 34 -21.1721 2.00000 35 -20.3342 2.00000 36 -20.3342 2.00000 37 -20.2931 2.00000 38 -20.2931 2.00000 39 -20.0704 2.00000 40 -20.0704 2.00000 41 -14.4739 2.00000 42 -14.4739 2.00000 43 -14.2747 2.00000 44 -14.2747 2.00000 45 -13.3802 2.00000 46 -13.3802 2.00000 47 -13.3131 2.00000 48 -13.3131 2.00000 49 -13.0563 2.00000 50 -13.0563 2.00000 51 -12.7434 2.00000 52 -12.7434 2.00000 53 -12.5542 2.00000 54 -12.5542 2.00000 55 -11.6957 2.00000 56 -11.6957 2.00000 57 -11.5378 2.00000 58 -11.5378 2.00000 59 -11.4311 2.00000 60 -11.4311 2.00000 61 -11.2530 2.00000 62 -11.2530 2.00000 63 -11.1089 2.00000 64 -11.1089 2.00000 65 -10.7592 2.00000 66 -10.7592 2.00000 67 -10.6393 2.00000 68 -10.6393 2.00000 69 -10.5628 2.00000 70 -10.5628 2.00000 71 -10.0788 2.00000 72 -10.0788 2.00000 73 -9.9946 2.00000 74 -9.9946 2.00000 75 -9.8922 2.00000 76 -9.8922 2.00000 77 -9.6542 2.00000 78 -9.6542 2.00000 79 -9.6069 2.00000 80 -9.6069 2.00000 81 -9.6026 2.00000 82 -9.6026 2.00000 83 -9.4364 2.00000 84 -9.4364 2.00000 85 -8.9559 2.00000 86 -8.9559 2.00000 87 -8.5717 2.00000 88 -8.5717 2.00000 89 -8.4193 2.00000 90 -8.4193 2.00000 91 -8.3215 2.00000 92 -8.3215 2.00000 93 -8.2596 2.00000 94 -8.2596 2.00000 95 -8.1109 2.00000 96 -8.1108 2.00000 97 -8.0182 2.00000 98 -8.0182 2.00000 99 -7.8950 2.00000 100 -7.8950 2.00000 101 -7.8094 2.00000 102 -7.8094 2.00000 103 -7.6485 2.00000 104 -7.6485 2.00000 105 -7.6234 2.00000 106 -7.6234 2.00000 107 -7.5858 2.00000 108 -7.5858 2.00000 109 -7.5543 2.00000 110 -7.5543 2.00000 111 -7.5381 2.00000 112 -7.5381 2.00000 113 -7.3789 2.00000 114 -7.3789 2.00000 115 -7.0674 2.00000 116 -7.0674 2.00000 117 -6.8517 2.00000 118 -6.8517 2.00000 119 -6.7132 2.00000 120 -6.7132 2.00000 121 -6.6309 2.00000 122 -6.6309 2.00000 123 -6.4235 2.00000 124 -6.4235 2.00000 125 -6.1334 2.00000 126 -6.1334 2.00000 127 -6.0708 2.00000 128 -6.0708 2.00000 129 -5.9477 2.00000 130 -5.9477 2.00000 131 -5.8489 2.00000 132 -5.8489 2.00000 133 -5.5073 2.00000 134 -5.5073 2.00000 135 -5.2462 2.00000 136 -5.2462 2.00000 137 -4.9489 2.00000 138 -4.9488 2.00000 139 -4.7658 2.00000 140 -4.7658 2.00000 141 -4.4846 2.00000 142 -4.4846 2.00000 143 -4.3635 2.00000 144 -4.3635 2.00000 145 -4.2324 2.00000 146 -4.2324 2.00000 147 -3.9288 2.00000 148 -3.9287 2.00000 149 -3.7619 2.00000 150 -3.7619 2.00000 151 -3.7085 2.00000 152 -3.7084 2.00000 153 -3.4109 2.00000 154 -3.4109 2.00000 155 -2.4404 2.00000 156 -2.4404 2.00000 157 -2.1549 2.00000 158 -2.1548 2.00000 159 -1.9084 1.91279 160 -1.9083 1.91249 161 -1.4661 0.00000 162 -1.4661 0.00000 163 0.3347 0.00000 164 0.3347 0.00000 165 0.9557 0.00000 166 0.9557 0.00000 167 1.2121 0.00000 168 1.2121 0.00000 169 1.5511 0.00000 170 1.5511 0.00000 171 1.9379 0.00000 172 1.9379 0.00000 173 2.3967 0.00000 174 2.3967 0.00000 175 2.7312 0.00000 176 2.7312 0.00000 177 2.8400 0.00000 178 2.8400 0.00000 179 3.0698 0.00000 180 3.0698 0.00000 181 3.1358 0.00000 182 3.1358 0.00000 183 3.2191 0.00000 184 3.2191 0.00000 185 3.4237 0.00000 186 3.4237 0.00000 187 3.5945 0.00000 188 3.5945 0.00000 189 3.7319 0.00000 190 3.7320 0.00000 191 3.8946 0.00000 192 3.8946 0.00000 193 4.2115 0.00000 194 4.2115 0.00000 195 4.2815 0.00000 196 4.2815 0.00000 197 4.3355 0.00000 198 4.3355 0.00000 199 4.4626 0.00000 200 4.4626 0.00000 201 4.6680 0.00000 202 4.6680 0.00000 203 4.7946 0.00000 204 4.7946 0.00000 205 4.8939 0.00000 206 4.8939 0.00000 207 4.9958 0.00000 208 4.9958 0.00000 209 5.0630 0.00000 210 5.0630 0.00000 211 5.2864 0.00000 212 5.2864 0.00000 213 5.4518 0.00000 214 5.4518 0.00000 215 5.5917 0.00000 216 5.5917 0.00000 217 5.6385 0.00000 218 5.6386 0.00000 219 5.7227 0.00000 220 5.7227 0.00000 221 5.8087 0.00000 222 5.8087 0.00000 223 5.8893 0.00000 224 5.8893 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3042 2.00000 2 -28.3025 2.00000 3 -26.4126 2.00000 4 -26.4113 2.00000 5 -25.5928 2.00000 6 -25.5766 2.00000 7 -25.3775 2.00000 8 -25.3582 2.00000 9 -25.0854 2.00000 10 -25.0766 2.00000 11 -24.9848 2.00000 12 -24.9453 2.00000 13 -24.5582 2.00000 14 -24.5563 2.00000 15 -24.4491 2.00000 16 -24.4483 2.00000 17 -24.2196 2.00000 18 -24.2192 2.00000 19 -24.0458 2.00000 20 -23.9906 2.00000 21 -23.9331 2.00000 22 -23.8566 2.00000 23 -23.4685 2.00000 24 -23.4667 2.00000 25 -23.1296 2.00000 26 -23.1163 2.00000 27 -22.1688 2.00000 28 -22.1647 2.00000 29 -21.8718 2.00000 30 -21.8574 2.00000 31 -21.5339 2.00000 32 -21.4941 2.00000 33 -21.2010 2.00000 34 -21.1381 2.00000 35 -20.3509 2.00000 36 -20.3240 2.00000 37 -20.3046 2.00000 38 -20.2982 2.00000 39 -20.0820 2.00000 40 -20.0453 2.00000 41 -14.5572 2.00000 42 -14.5268 2.00000 43 -14.2795 2.00000 44 -14.2713 2.00000 45 -13.4924 2.00000 46 -13.4212 2.00000 47 -13.3248 2.00000 48 -13.2913 2.00000 49 -13.0692 2.00000 50 -13.0626 2.00000 51 -12.8550 2.00000 52 -12.7796 2.00000 53 -12.5211 2.00000 54 -12.3571 2.00000 55 -11.7162 2.00000 56 -11.6313 2.00000 57 -11.5462 2.00000 58 -11.5088 2.00000 59 -11.4358 2.00000 60 -11.2933 2.00000 61 -11.2348 2.00000 62 -11.1774 2.00000 63 -11.0281 2.00000 64 -11.0204 2.00000 65 -10.8107 2.00000 66 -10.7309 2.00000 67 -10.7045 2.00000 68 -10.6075 2.00000 69 -10.5429 2.00000 70 -10.4751 2.00000 71 -10.0518 2.00000 72 -10.0483 2.00000 73 -9.9808 2.00000 74 -9.9503 2.00000 75 -9.8910 2.00000 76 -9.8859 2.00000 77 -9.8382 2.00000 78 -9.7408 2.00000 79 -9.6779 2.00000 80 -9.6052 2.00000 81 -9.5510 2.00000 82 -9.5216 2.00000 83 -9.4154 2.00000 84 -9.3497 2.00000 85 -9.0230 2.00000 86 -9.0228 2.00000 87 -8.6320 2.00000 88 -8.5304 2.00000 89 -8.4632 2.00000 90 -8.4275 2.00000 91 -8.4076 2.00000 92 -8.3499 2.00000 93 -8.2164 2.00000 94 -8.1733 2.00000 95 -8.1336 2.00000 96 -8.0664 2.00000 97 -8.0170 2.00000 98 -7.9932 2.00000 99 -7.9528 2.00000 100 -7.9019 2.00000 101 -7.8183 2.00000 102 -7.7911 2.00000 103 -7.7124 2.00000 104 -7.7067 2.00000 105 -7.6677 2.00000 106 -7.6498 2.00000 107 -7.5819 2.00000 108 -7.5748 2.00000 109 -7.5440 2.00000 110 -7.5317 2.00000 111 -7.4845 2.00000 112 -7.4684 2.00000 113 -7.4161 2.00000 114 -7.3987 2.00000 115 -7.1115 2.00000 116 -7.0470 2.00000 117 -6.8939 2.00000 118 -6.8005 2.00000 119 -6.7158 2.00000 120 -6.6910 2.00000 121 -6.6526 2.00000 122 -6.5625 2.00000 123 -6.4439 2.00000 124 -6.2773 2.00000 125 -6.2021 2.00000 126 -6.1835 2.00000 127 -6.1508 2.00000 128 -6.1138 2.00000 129 -5.9515 2.00000 130 -5.9452 2.00000 131 -5.9114 2.00000 132 -5.8984 2.00000 133 -5.5999 2.00000 134 -5.4800 2.00000 135 -5.2258 2.00000 136 -5.2089 2.00000 137 -4.9673 2.00000 138 -4.9512 2.00000 139 -4.8316 2.00000 140 -4.8215 2.00000 141 -4.5076 2.00000 142 -4.4635 2.00000 143 -4.3786 2.00000 144 -4.3139 2.00000 145 -4.2277 2.00000 146 -4.2128 2.00000 147 -3.9394 2.00000 148 -3.9188 2.00000 149 -3.7979 2.00000 150 -3.7556 2.00000 151 -3.7203 2.00000 152 -3.6838 2.00000 153 -3.4041 2.00000 154 -3.3943 2.00000 155 -2.4743 2.00000 156 -2.4115 2.00000 157 -2.1703 2.00000 158 -2.1255 2.00000 159 -1.9122 1.93074 160 -1.9084 1.91289 161 -1.1723 0.00000 162 -1.1644 0.00000 163 -0.2031 0.00000 164 -0.0013 0.00000 165 0.7662 0.00000 166 0.9156 0.00000 167 1.2646 0.00000 168 1.6576 0.00000 169 1.7233 0.00000 170 1.7695 0.00000 171 1.9600 0.00000 172 2.0023 0.00000 173 2.4679 0.00000 174 2.5345 0.00000 175 2.5708 0.00000 176 2.7292 0.00000 177 2.7890 0.00000 178 2.8188 0.00000 179 2.9522 0.00000 180 2.9738 0.00000 181 3.1903 0.00000 182 3.2327 0.00000 183 3.2523 0.00000 184 3.3003 0.00000 185 3.3588 0.00000 186 3.3711 0.00000 187 3.5513 0.00000 188 3.5734 0.00000 189 3.6465 0.00000 190 3.7253 0.00000 191 3.8628 0.00000 192 3.8746 0.00000 193 3.9916 0.00000 194 4.1331 0.00000 195 4.2354 0.00000 196 4.2969 0.00000 197 4.3774 0.00000 198 4.4530 0.00000 199 4.4921 0.00000 200 4.5116 0.00000 201 4.6991 0.00000 202 4.7641 0.00000 203 4.8439 0.00000 204 4.8915 0.00000 205 4.9379 0.00000 206 4.9920 0.00000 207 5.0496 0.00000 208 5.0939 0.00000 209 5.2208 0.00000 210 5.2217 0.00000 211 5.2971 0.00000 212 5.3948 0.00000 213 5.4550 0.00000 214 5.4860 0.00000 215 5.5436 0.00000 216 5.5726 0.00000 217 5.6502 0.00000 218 5.6584 0.00000 219 5.6918 0.00000 220 5.7681 0.00000 221 5.7685 0.00000 222 5.8901 0.00000 223 5.8933 0.00000 224 5.9703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.953 0.000 0.011 -0.008 0.000 0.024 -0.016 -0.000 0.000 6.922 0.001 -0.000 10.355 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 0.000 0.000 10.355 0.001 -0.001 14.572 0.001 -0.001 0.006 0.024 0.001 10.356 0.001 0.001 14.574 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 0.000 0.000 0.008 -0.000 0.000 0.001 0.002 -0.000 0.008 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.910 -0.043 -0.002 -0.041 0.025 -0.000 0.005 -0.004 0.008 0.007 -0.009 -0.014 0.016 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.000 0.002 0.002 -0.000 -0.008 -0.041 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.025 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.019 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.000 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.007 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.016 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289364 Edisp (eV): -5.18523 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78419.85837 78442.26116-85026.85919 -233.92443 619.28765 102.21437 Hartree 83189.45325 83392.16644-77469.63298 -89.29860 288.65742 82.01042 E(xc) -1469.52356 -1470.62500 -1472.48892 -0.80778 1.72089 0.15285 Local ************************158166.31670 286.63372 -824.46940 -185.46061 n-local -843.94804 -838.13383 -852.39492 -1.79616 2.52799 0.76947 augment 205.50990 212.54149 217.72502 2.34498 -5.52850 0.23011 Kinetic 6045.81494 6133.26655 6226.72916 36.52383 -81.65851 1.51078 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69870 -6.82448 -5.80927 0.02567 0.19465 -0.02496 ------------------------------------------------------------------------------------- Total 2.47395 -3.20649 -3.67575 -0.29876 0.73220 1.40242 in kB 2.13552 -2.76785 -3.17292 -0.25789 0.63204 1.21057 external pressure = -1.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.444E+01 -.315E+01 0.148E+03 -.356E+01 0.311E+01 -.149E+03 -.904E+00 0.553E-01 0.140E+01 0.349E-04 -.996E-04 0.404E-03 0.444E+01 -.315E+01 0.148E+03 -.356E+01 0.311E+01 -.149E+03 -.904E+00 0.553E-01 0.140E+01 -.262E-04 0.244E-03 0.446E-03 0.289E+01 -.433E+01 -.278E+03 -.301E+01 0.363E+01 0.277E+03 0.140E+00 0.724E+00 0.119E+01 0.789E-04 0.641E-05 0.635E-03 0.289E+01 -.433E+01 -.278E+03 -.301E+01 0.363E+01 0.277E+03 0.140E+00 0.724E+00 0.119E+01 0.785E-04 0.131E-04 0.638E-03 -.228E+01 -.978E+01 -.284E+03 0.160E+01 0.116E+02 0.279E+03 0.689E+00 -.207E+01 0.532E+01 -.285E-03 0.605E-03 -.804E-03 0.510E+01 0.925E+01 0.990E+03 -.646E+01 -.114E+02 -.996E+03 0.136E+01 0.203E+01 0.611E+01 -.850E-04 0.815E-03 0.369E-02 -.228E+01 -.978E+01 -.284E+03 0.160E+01 0.116E+02 0.279E+03 0.689E+00 -.207E+01 0.532E+01 -.277E-03 0.659E-03 -.741E-03 0.510E+01 0.925E+01 0.990E+03 -.646E+01 -.114E+02 -.996E+03 0.136E+01 0.203E+01 0.611E+01 0.131E-03 0.859E-03 0.181E-02 -.183E+03 0.109E+03 -.190E+03 0.218E+03 -.130E+03 0.180E+03 -.351E+02 0.214E+02 0.961E+01 0.530E-03 -.513E-03 0.152E-03 0.208E+03 -.167E+03 0.110E+04 -.239E+03 0.198E+03 -.111E+04 0.313E+02 -.301E+02 0.142E+02 0.182E-02 -.269E-02 0.209E-02 -.183E+03 0.109E+03 -.190E+03 0.218E+03 -.130E+03 0.180E+03 -.351E+02 0.214E+02 0.961E+01 0.536E-03 -.521E-03 0.643E-04 0.208E+03 -.167E+03 0.110E+04 -.239E+03 0.198E+03 -.111E+04 0.313E+02 -.301E+02 0.142E+02 0.816E-03 -.757E-03 0.203E-02 -.253E+02 -.898E+02 -.833E+03 0.277E+02 0.101E+03 0.865E+03 -.242E+01 -.115E+02 -.328E+02 -.814E-03 0.115E-02 0.102E-02 -.455E+00 0.218E+03 0.127E+04 0.387E+00 -.256E+03 -.131E+04 0.445E-01 0.383E+02 0.375E+02 0.125E-03 0.268E-03 0.234E-02 -.253E+02 -.898E+02 -.833E+03 0.277E+02 0.101E+03 0.865E+03 -.242E+01 -.115E+02 -.328E+02 -.814E-03 0.118E-02 0.104E-02 -.455E+00 0.218E+03 0.127E+04 0.387E+00 -.256E+03 -.131E+04 0.445E-01 0.383E+02 0.375E+02 0.242E-03 0.178E-02 0.291E-02 -.154E+00 -.193E+03 0.728E+02 -.317E+00 0.231E+03 -.106E+03 0.456E+00 -.378E+02 0.333E+02 -.128E-02 -.151E-02 -.405E-03 0.554E+02 0.115E+03 0.499E+03 -.613E+02 -.129E+03 -.469E+03 0.583E+01 0.142E+02 -.301E+02 0.566E-03 -.444E-03 0.364E-02 -.154E+00 -.193E+03 0.728E+02 -.317E+00 0.231E+03 -.106E+03 0.456E+00 -.378E+02 0.333E+02 -.126E-02 -.135E-02 -.386E-03 0.554E+02 0.115E+03 0.499E+03 -.613E+02 -.129E+03 -.469E+03 0.583E+01 0.142E+02 -.301E+02 0.101E-02 0.750E-03 0.204E-02 0.176E+03 0.141E+03 -.242E+03 -.209E+03 -.168E+03 0.237E+03 0.326E+02 0.269E+02 0.539E+01 -.118E-03 -.597E-03 0.154E-02 -.250E+03 -.920E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.358E+02 -.183E+02 0.597E+01 -.759E-03 -.490E-04 0.224E-02 0.176E+03 0.141E+03 -.242E+03 -.209E+03 -.168E+03 0.237E+03 0.326E+02 0.269E+02 0.539E+01 -.107E-03 -.593E-03 0.163E-02 -.250E+03 -.920E+02 0.102E+04 0.286E+03 0.110E+03 -.103E+04 -.358E+02 -.183E+02 0.597E+01 -.185E-02 -.109E-02 0.191E-02 -.241E+02 -.234E+02 0.237E+03 0.168E+02 0.243E+02 -.276E+03 0.735E+01 -.812E+00 0.393E+02 -.934E-03 0.948E-03 -.226E-03 0.305E+02 0.367E+02 0.571E+03 -.248E+02 -.469E+02 -.544E+03 -.572E+01 0.102E+02 -.272E+02 0.107E-02 -.169E-02 0.171E-02 -.241E+02 -.234E+02 0.237E+03 0.168E+02 0.243E+02 -.276E+03 0.735E+01 -.812E+00 0.393E+02 -.819E-03 0.130E-02 -.414E-03 0.305E+02 0.367E+02 0.571E+03 -.248E+02 -.469E+02 -.544E+03 -.572E+01 0.102E+02 -.272E+02 0.229E-03 0.137E-04 0.203E-02 -.272E+02 0.355E+02 0.629E+02 0.648E+02 -.541E+02 -.526E+02 -.376E+02 0.185E+02 -.104E+02 -.184E-02 0.777E-03 0.293E-03 0.522E+02 -.573E+02 0.791E+03 -.785E+02 0.696E+02 -.784E+03 0.263E+02 -.123E+02 -.706E+01 -.894E-03 0.873E-04 0.207E-02 -.272E+02 0.355E+02 0.629E+02 0.648E+02 -.541E+02 -.526E+02 -.376E+02 0.185E+02 -.104E+02 -.177E-02 0.459E-03 0.361E-03 0.522E+02 -.573E+02 0.791E+03 -.785E+02 0.696E+02 -.784E+03 0.263E+02 -.123E+02 -.706E+01 -.158E-02 -.223E-02 0.220E-02 0.382E+02 -.200E+02 0.197E+03 -.569E+02 0.378E+02 -.169E+03 0.188E+02 -.177E+02 -.278E+02 -.105E-02 -.128E-02 0.756E-03 -.491E+02 -.980E+01 0.493E+03 0.342E+02 -.603E+01 -.469E+03 0.149E+02 0.159E+02 -.245E+02 -.643E-03 -.558E-03 0.219E-02 0.382E+02 -.200E+02 0.197E+03 -.569E+02 0.378E+02 -.169E+03 0.188E+02 -.177E+02 -.278E+02 -.988E-03 -.967E-03 0.173E-02 -.491E+02 -.980E+01 0.493E+03 0.342E+02 -.603E+01 -.469E+03 0.149E+02 0.159E+02 -.245E+02 -.122E-02 -.274E-03 0.107E-02 0.841E+01 0.235E+01 -.743E+03 -.257E+02 -.709E+00 0.770E+03 0.173E+02 -.166E+01 -.271E+02 -.815E-03 -.676E-03 0.123E-02 0.871E+01 0.465E+00 -.107E+04 -.251E+02 0.200E+02 0.110E+04 0.164E+02 -.204E+02 -.275E+02 0.949E-03 -.207E-02 0.174E-02 0.841E+01 0.235E+01 -.743E+03 -.257E+02 -.709E+00 0.770E+03 0.173E+02 -.166E+01 -.271E+02 -.812E-03 -.649E-03 0.121E-02 0.871E+01 0.465E+00 -.107E+04 -.251E+02 0.200E+02 0.110E+04 0.164E+02 -.204E+02 -.275E+02 0.950E-03 -.206E-02 0.176E-02 0.250E+01 -.384E+01 -.805E+03 0.109E+02 0.621E+01 0.834E+03 -.133E+02 -.236E+01 -.289E+02 0.948E-03 0.362E-03 0.223E-02 -.297E+02 0.147E+02 -.105E+04 0.667E+02 -.573E+01 0.106E+04 -.369E+02 -.893E+01 -.534E+01 -.478E-03 -.189E-03 0.108E-02 0.250E+01 -.384E+01 -.805E+03 0.109E+02 0.621E+01 0.834E+03 -.133E+02 -.236E+01 -.289E+02 0.949E-03 0.337E-03 0.225E-02 -.297E+02 0.147E+02 -.105E+04 0.667E+02 -.573E+01 0.106E+04 -.369E+02 -.893E+01 -.534E+01 -.476E-03 -.192E-03 0.107E-02 -.721E+01 -.435E+02 -.108E+04 0.156E+02 0.560E+02 0.104E+04 -.842E+01 -.124E+02 0.386E+02 0.305E-02 -.103E-02 0.258E-02 0.881E+01 -.914E-01 -.443E+03 -.992E+01 0.549E+01 0.471E+03 0.109E+01 -.539E+01 -.285E+02 -.400E-03 0.221E-02 0.128E-02 -.721E+01 -.435E+02 -.108E+04 0.156E+02 0.560E+02 0.104E+04 -.842E+01 -.124E+02 0.386E+02 0.305E-02 -.104E-02 0.258E-02 0.881E+01 -.913E-01 -.443E+03 -.992E+01 0.549E+01 0.471E+03 0.109E+01 -.539E+01 -.285E+02 -.397E-03 0.218E-02 0.123E-02 0.131E+02 -.469E+02 -.267E+02 -.155E+02 0.525E+02 0.324E+02 0.243E+01 -.560E+01 -.560E+01 -.286E-04 -.163E-04 -.109E-03 0.205E+01 0.175E+02 0.172E+03 -.139E+00 -.207E+02 -.177E+03 -.197E+01 0.310E+01 0.493E+01 0.113E-03 -.134E-03 0.421E-03 0.131E+02 -.469E+02 -.267E+02 -.155E+02 0.525E+02 0.324E+02 0.243E+01 -.560E+01 -.560E+01 -.210E-04 0.894E-05 -.141E-03 0.205E+01 0.175E+02 0.172E+03 -.139E+00 -.207E+02 -.177E+03 -.197E+01 0.310E+01 0.493E+01 -.177E-03 0.252E-03 0.598E-03 -.450E+02 0.344E+02 -.275E+01 0.504E+02 -.394E+02 0.629E+01 -.539E+01 0.502E+01 -.354E+01 0.319E-04 -.444E-04 0.488E-04 0.362E+02 -.208E+02 0.128E+03 -.410E+02 0.256E+02 -.129E+03 0.476E+01 -.484E+01 0.196E+01 0.727E-04 -.149E-03 0.455E-03 -.450E+02 0.344E+02 -.275E+01 0.504E+02 -.394E+02 0.629E+01 -.539E+01 0.502E+01 -.354E+01 0.482E-04 0.104E-04 0.355E-04 0.362E+02 -.208E+02 0.128E+03 -.410E+02 0.256E+02 -.129E+03 0.476E+01 -.484E+01 0.196E+01 -.216E-04 0.191E-03 0.297E-03 0.606E+02 0.347E+02 0.588E+02 -.671E+02 -.385E+02 -.625E+02 0.643E+01 0.376E+01 0.366E+01 0.597E-04 0.148E-03 0.169E-03 -.372E+02 -.201E+02 0.115E+03 0.436E+02 0.234E+02 -.115E+03 -.634E+01 -.339E+01 -.827E+00 0.920E-04 0.171E-03 0.315E-03 0.606E+02 0.347E+02 0.588E+02 -.671E+02 -.385E+02 -.625E+02 0.643E+01 0.376E+01 0.366E+01 0.756E-04 0.724E-04 0.174E-03 -.372E+02 -.201E+02 0.115E+03 0.436E+02 0.234E+02 -.115E+03 -.634E+01 -.339E+01 -.827E+00 -.109E-03 -.158E-03 0.475E-03 0.270E+02 -.626E+02 -.703E+01 -.294E+02 0.703E+02 0.911E+01 0.241E+01 -.770E+01 -.207E+01 0.150E-04 -.201E-03 -.138E-03 -.125E+02 0.288E+02 0.195E+03 0.135E+02 -.349E+02 -.200E+03 -.916E+00 0.606E+01 0.464E+01 -.477E-05 0.362E-03 0.393E-03 0.270E+02 -.626E+02 -.703E+01 -.294E+02 0.703E+02 0.911E+01 0.241E+01 -.770E+01 -.207E+01 0.260E-04 -.235E-03 -.100E-03 -.125E+02 0.288E+02 0.195E+03 0.135E+02 -.349E+02 -.200E+03 -.916E+00 0.606E+01 0.464E+01 -.180E-03 -.213E-03 0.401E-03 -.667E+02 -.165E+01 0.635E+02 0.742E+02 0.947E+00 -.655E+02 -.751E+01 0.695E+00 0.201E+01 -.745E-05 -.909E-04 0.823E-04 -.248E+01 -.276E+01 0.157E+03 -.372E+00 0.325E+01 -.161E+03 0.284E+01 -.469E+00 0.458E+01 0.209E-03 -.904E-04 0.625E-03 -.667E+02 -.165E+01 0.635E+02 0.742E+02 0.947E+00 -.655E+02 -.751E+01 0.695E+00 0.201E+01 0.116E-04 -.305E-04 0.279E-03 -.248E+01 -.276E+01 0.157E+03 -.372E+00 0.325E+01 -.161E+03 0.284E+01 -.469E+00 0.458E+01 -.651E-04 -.477E-04 0.297E-03 0.329E+02 0.374E+02 0.813E+02 -.357E+02 -.422E+02 -.854E+02 0.278E+01 0.476E+01 0.397E+01 0.418E-04 0.233E-04 0.173E-03 -.601E+02 -.411E+02 0.106E+03 0.668E+02 0.455E+02 -.107E+03 -.666E+01 -.437E+01 0.122E+01 0.122E-04 -.320E-05 0.379E-03 0.329E+02 0.374E+02 0.813E+02 -.357E+02 -.422E+02 -.854E+02 0.278E+01 0.476E+01 0.397E+01 0.236E-04 0.349E-04 0.437E-03 -.601E+02 -.411E+02 0.106E+03 0.668E+02 0.455E+02 -.107E+03 -.666E+01 -.437E+01 0.122E+01 -.103E-04 -.425E-04 0.257E-03 0.455E+01 -.159E+02 -.476E+02 -.577E+01 0.198E+02 0.426E+02 0.123E+01 -.389E+01 0.504E+01 -.872E-04 0.125E-03 -.127E-03 0.163E+02 0.681E+02 -.154E+03 -.173E+02 -.758E+02 0.153E+03 0.969E+00 0.762E+01 0.181E+01 0.130E-03 0.219E-03 0.376E-03 0.455E+01 -.159E+02 -.476E+02 -.577E+01 0.198E+02 0.426E+02 0.123E+01 -.389E+01 0.504E+01 -.867E-04 0.130E-03 -.134E-03 0.163E+02 0.681E+02 -.154E+03 -.173E+02 -.758E+02 0.153E+03 0.969E+00 0.762E+01 0.181E+01 0.131E-03 0.218E-03 0.379E-03 -.498E+02 0.165E+02 -.936E+02 0.560E+02 -.204E+02 0.918E+02 -.613E+01 0.393E+01 0.185E+01 0.140E-03 -.181E-03 0.301E-04 -.495E+02 -.138E+02 -.139E+03 0.555E+02 0.157E+02 0.135E+03 -.592E+01 -.190E+01 0.374E+01 -.193E-04 -.144E-03 0.286E-03 -.498E+02 0.165E+02 -.936E+02 0.560E+02 -.204E+02 0.918E+02 -.613E+01 0.393E+01 0.185E+01 0.141E-03 -.176E-03 0.285E-04 -.495E+02 -.138E+02 -.139E+03 0.555E+02 0.157E+02 0.135E+03 -.592E+01 -.190E+01 0.374E+01 -.189E-04 -.143E-03 0.289E-03 0.380E+02 0.191E+02 -.114E+03 -.432E+02 -.231E+02 0.112E+03 0.519E+01 0.404E+01 0.136E+01 -.255E-03 -.207E-03 0.945E-04 0.698E+02 -.252E+02 -.218E+03 -.769E+02 0.278E+02 0.222E+03 0.706E+01 -.259E+01 -.367E+01 -.246E-04 -.543E-04 0.373E-03 0.380E+02 0.191E+02 -.114E+03 -.432E+02 -.231E+02 0.112E+03 0.519E+01 0.404E+01 0.136E+01 -.255E-03 -.212E-03 0.952E-04 0.698E+02 -.252E+02 -.218E+03 -.769E+02 0.278E+02 0.222E+03 0.706E+01 -.259E+01 -.367E+01 -.243E-04 -.549E-04 0.371E-03 -.262E+01 -.217E+02 -.481E+02 0.369E+01 0.260E+02 0.423E+02 -.103E+01 -.426E+01 0.576E+01 0.103E-03 0.290E-03 -.156E-03 0.828E+01 0.488E+02 -.129E+03 -.101E+02 -.546E+02 0.125E+03 0.183E+01 0.585E+01 0.406E+01 -.297E-04 0.144E-03 0.370E-03 -.262E+01 -.217E+02 -.481E+02 0.369E+01 0.260E+02 0.423E+02 -.103E+01 -.426E+01 0.576E+01 0.104E-03 0.285E-03 -.150E-03 0.828E+01 0.488E+02 -.129E+03 -.101E+02 -.546E+02 0.125E+03 0.183E+01 0.585E+01 0.406E+01 -.294E-04 0.145E-03 0.367E-03 0.707E+02 -.222E+02 -.226E+03 -.776E+02 0.242E+02 0.230E+03 0.694E+01 -.197E+01 -.420E+01 0.644E-04 -.381E-04 0.561E-03 0.371E+02 0.189E+01 -.570E+00 -.433E+02 -.240E+01 -.437E+01 0.628E+01 0.512E+00 0.496E+01 -.237E-03 0.481E-04 -.158E-03 0.707E+02 -.222E+02 -.226E+03 -.776E+02 0.242E+02 0.230E+03 0.694E+01 -.197E+01 -.420E+01 0.646E-04 -.386E-04 0.561E-03 0.371E+02 0.189E+01 -.570E+00 -.433E+02 -.240E+01 -.437E+01 0.628E+01 0.512E+00 0.496E+01 -.235E-03 0.399E-04 -.171E-03 -.557E+02 0.329E+02 -.236E+03 0.612E+02 -.367E+02 0.241E+03 -.549E+01 0.377E+01 -.506E+01 -.860E-05 0.716E-04 0.351E-03 -.331E+02 0.147E+02 -.151E+02 0.394E+02 -.167E+02 0.114E+02 -.636E+01 0.196E+01 0.365E+01 0.275E-03 0.609E-05 -.114E-03 -.557E+02 0.329E+02 -.236E+03 0.612E+02 -.367E+02 0.241E+03 -.549E+01 0.377E+01 -.506E+01 -.856E-05 0.721E-04 0.352E-03 -.331E+02 0.147E+02 -.151E+02 0.394E+02 -.167E+02 0.114E+02 -.636E+01 0.196E+01 0.365E+01 0.275E-03 0.123E-04 -.100E-03 ----------------------------------------------------------------------------------------------- 0.884E+01 0.472E+02 0.901E+02 0.384E-12 0.355E-14 0.273E-11 -.883E+01 -.472E+02 -.902E+02 -.531E-02 -.774E-02 0.736E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08757 -0.10499 15.10403 -0.005245 0.011813 0.007859 3.51766 4.84531 15.10403 -0.005245 0.011813 0.007859 6.84900 9.10637 21.20288 0.026823 0.004490 0.017578 3.24377 4.15607 21.20288 0.026823 0.004490 0.017578 3.14534 8.11833 18.86711 0.014958 -0.250550 0.059501 3.86411 1.66437 12.57910 -0.005060 -0.147978 0.013093 6.75057 3.16804 18.86711 0.014958 -0.250550 0.059501 0.25888 6.61467 12.57910 -0.005060 -0.147978 0.013093 0.77669 2.34450 18.68168 -0.081721 0.095037 0.059908 6.43404 7.65035 12.38767 -0.090081 0.053062 -0.021585 4.38192 7.29479 18.68168 -0.081721 0.095037 0.059908 2.82881 2.70006 12.38767 -0.090081 0.053062 -0.021585 3.19578 8.71915 20.29607 -0.007354 -0.020200 -0.058351 3.85927 0.61521 11.58796 -0.027439 0.030998 0.025209 6.80102 3.76886 20.29607 -0.007354 -0.020200 -0.058351 0.25403 5.56551 11.58796 -0.027439 0.030998 0.025209 3.07344 9.20061 17.91456 -0.012184 0.104397 -0.070401 3.61807 1.02251 13.99226 -0.003670 -0.000026 -0.042402 6.67867 4.25031 17.91456 -0.012184 0.104397 -0.070401 0.01283 5.97281 13.99226 -0.003670 -0.000026 -0.042402 1.96986 7.19847 18.83928 0.032578 0.031652 0.016727 5.21031 2.33930 12.69509 0.130351 0.050692 -0.015677 5.57509 2.24817 18.83928 0.032578 0.031652 0.016727 1.60508 7.28959 12.69509 0.130351 0.050692 -0.015677 1.36371 0.75849 16.35004 0.012737 0.030912 0.020485 5.39762 8.94797 14.32762 -0.000421 0.022728 -0.031178 4.96895 5.70879 16.35004 0.012737 0.030912 0.020485 1.79238 3.99768 14.32762 -0.000421 0.022728 -0.031178 2.20712 4.92382 16.90094 -0.032850 -0.056184 0.003853 4.84719 4.80930 13.64639 0.011287 0.048904 0.013697 5.81235 -0.02648 16.90094 -0.032850 -0.056184 0.003853 1.24196 9.75959 13.64639 0.011287 0.048904 0.013697 0.54320 7.84742 15.77916 0.074229 0.003410 0.013941 6.63282 1.92841 14.73602 0.036226 0.055833 -0.001599 4.14844 2.89712 15.77916 0.074229 0.003410 0.013941 3.02758 6.87870 14.73602 0.036226 0.055833 -0.001599 1.13697 0.60776 20.56146 0.007258 -0.037891 -0.007987 1.24364 7.92574 21.92587 0.018417 0.103119 -0.016969 4.74221 5.55805 20.56146 0.007258 -0.037891 -0.007987 4.84887 2.97544 21.92587 0.018417 0.103119 -0.016969 1.59300 5.36921 20.77904 0.091972 0.000711 -0.050511 1.96721 2.71151 22.12392 0.017831 0.005019 -0.043789 5.19824 0.41892 20.77904 0.091972 0.000711 -0.050511 5.57244 7.66180 22.12392 0.017831 0.005019 -0.043789 3.33942 5.14391 23.11316 0.007283 0.036312 -0.011811 3.20508 3.15533 19.47911 -0.016991 0.021144 -0.047035 6.94466 0.19361 23.11316 0.007283 0.036312 -0.011811 6.81032 8.10563 19.47911 -0.016991 0.021144 -0.047035 1.08597 1.40364 17.02640 0.002610 0.002565 0.024571 5.73513 8.43403 13.49822 -0.057170 -0.034111 -0.018716 4.69120 6.35393 17.02640 0.002610 0.002565 0.024571 2.12990 3.48373 13.49822 -0.057170 -0.034111 -0.018716 2.00299 0.16667 16.79746 -0.029203 0.014501 -0.015963 4.72627 9.64250 14.03636 -0.009603 -0.042372 0.061801 5.60822 5.11697 16.79746 -0.029203 0.014501 -0.015963 1.12104 4.69221 14.03636 -0.009603 -0.042372 0.061801 1.43420 4.50208 16.47447 -0.012028 0.007435 0.005015 5.73259 5.26432 13.75647 -0.009035 -0.028262 -0.014071 5.03944 9.45237 16.47447 -0.012028 0.007435 0.005015 2.12736 0.31403 13.75647 -0.009035 -0.028262 -0.014071 1.90515 5.82240 17.13395 -0.049351 0.049682 -0.031881 4.98108 4.02142 13.05757 0.020667 -0.053053 0.003660 5.51038 0.87211 17.13395 -0.049351 0.049682 -0.031881 1.37585 8.97171 13.05757 0.020667 -0.053053 0.003660 1.49469 7.75660 15.51803 -0.039166 0.016954 0.057318 6.07899 2.03570 13.84823 -0.019162 0.002666 -0.000646 5.09992 2.80631 15.51803 -0.039166 0.016954 0.057318 2.47376 6.98599 13.84823 -0.019162 0.002666 -0.000646 0.14557 7.13516 15.16983 0.018629 -0.040646 -0.044813 0.23354 2.46261 14.57900 -0.024411 -0.027561 0.012209 3.75080 2.18487 15.16983 0.018629 -0.040646 -0.044813 3.83878 7.41291 14.57900 -0.024411 -0.027561 0.012209 0.95087 1.22112 19.76382 -0.001584 -0.041574 0.038793 1.12985 6.97392 21.68753 -0.009805 -0.055778 0.047707 4.55611 6.17142 19.76382 -0.001584 -0.041574 0.038793 4.73508 2.02362 21.68753 -0.009805 -0.055778 0.047707 1.94857 0.08658 20.30635 -0.044506 -0.010373 0.093632 2.05845 8.17601 21.39589 -0.004674 0.003990 -0.030553 5.55380 5.03688 20.30635 -0.044506 -0.010373 0.093632 5.66368 3.22572 21.39589 -0.004674 0.003990 -0.030553 0.80924 4.76163 20.55568 0.028523 0.073513 -0.008645 1.14013 3.00605 22.54074 -0.027714 -0.016140 -0.007585 4.41448 -0.18866 20.55568 0.028523 0.073513 -0.008645 4.74537 7.95634 22.54074 -0.027714 -0.016140 -0.007585 1.72975 5.95679 19.97379 0.061789 0.003604 0.002668 1.69689 1.91954 21.57158 -0.004420 0.001416 -0.038096 5.33499 1.00650 19.97379 0.061789 0.003604 0.002668 5.30213 6.86983 21.57158 -0.004420 0.001416 -0.038096 2.53734 5.35691 23.62362 0.039768 0.026141 -0.007442 2.43857 3.08987 18.86301 0.026979 0.024556 0.045894 6.14257 0.40661 23.62362 0.039768 0.026141 -0.007442 6.04381 8.04017 18.86301 0.026979 0.024556 0.045894 0.35361 -0.24498 23.72528 -0.029554 -0.054962 -0.000315 0.43079 7.84941 18.99675 -0.026513 -0.019593 -0.007098 3.95884 4.70531 23.72528 -0.029554 -0.054962 -0.000315 4.03602 2.89912 18.99675 -0.026513 -0.019593 -0.007098 ----------------------------------------------------------------------------------- total drift: -0.001913 0.001010 0.005231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4699060770 eV energy without entropy= -504.4523083215 energy(sigma->0) = -504.46110720 d Force = 0.7370660E-03[ 0.318E-04, 0.144E-02] d Energy = 0.7436970E-03-0.663E-05 d Force =-0.5389676E+01[-0.539E+01,-0.539E+01] d Ewald =-0.5389679E+01 0.350E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1394378E-03 (-0.2544305E+00) number of electron 319.9999984 magnetization augmentation part 24.2821602 magnetization free energy = -0.499284536880E+03 energy without entropy= -0.499268088877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5842334E-02 (-0.5223193E-02) number of electron 319.9999984 magnetization augmentation part 24.2590183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 0.7154 free energy = -0.499290379215E+03 energy without entropy= -0.499269579043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3129610E-02 (-0.4537800E-03) number of electron 319.9999984 magnetization augmentation part 24.3101404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 1.1701 0.2223 free energy = -0.499293508825E+03 energy without entropy= -0.499286558945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4815914E-02 (-0.1785655E-03) number of electron 319.9999984 magnetization augmentation part 24.2793249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 2.0068 0.9792 0.2231 free energy = -0.499288692911E+03 energy without entropy= -0.499271518598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5219063E-04 (-0.1052404E-03) number of electron 319.9999984 magnetization augmentation part 24.2764247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 2.0802 0.2237 0.6972 0.9273 free energy = -0.499288745102E+03 energy without entropy= -0.499270871280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2909588E-04 (-0.9047420E-04) number of electron 319.9999984 magnetization augmentation part 24.2775716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.1432 0.9734 0.9734 0.2240 0.1952 free energy = -0.499288774198E+03 energy without entropy= -0.499271190204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4935950E-04 (-0.5240046E-04) number of electron 319.9999984 magnetization augmentation part 24.2783728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 2.3292 1.1965 1.1965 0.7536 0.2237 0.1792 free energy = -0.499288724838E+03 energy without entropy= -0.499271314776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5748225E-06 (-0.2251499E-05) number of electron 319.9999984 magnetization augmentation part 24.2783728 magnetization free energy = -0.499288725413E+03 energy without entropy= -0.499271309833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4887 2 -41.4887 3 -44.5957 4 -44.5957 5 -99.8868 6 -96.0160 7 -99.8868 8 -96.0160 9 -79.6433 10 -75.7305 11 -79.6433 12 -75.7304 13 -79.8760 14 -75.3347 15 -79.8760 16 -75.3349 17 -79.2148 18 -76.1349 19 -79.2148 20 -76.1349 21 -79.5933 22 -75.9626 23 -79.5933 24 -75.9627 25 -78.3750 26 -77.0420 27 -78.3750 28 -77.0420 29 -78.7319 30 -76.5200 31 -78.7319 32 -76.5200 33 -77.4303 34 -77.4087 35 -77.4303 36 -77.4087 37 -80.5447 38 -80.5361 39 -80.5447 40 -80.5361 41 -80.5221 42 -80.8455 43 -80.5221 44 -80.8455 45 -81.7591 46 -79.8552 47 -81.7591 48 -79.8552 49 -42.3184 50 -39.6056 51 -42.3184 52 -39.6057 53 -42.0861 54 -40.1238 55 -42.0861 56 -40.1238 57 -42.4429 58 -39.7464 59 -42.4429 60 -39.7464 61 -42.5427 62 -39.7824 63 -42.5427 64 -39.7824 65 -41.0924 66 -39.6560 67 -41.0924 68 -39.6560 69 -40.2534 70 -41.1678 71 -40.2534 72 -41.1677 73 -43.2508 74 -44.1001 75 -43.2508 76 -44.1001 77 -43.9057 78 -43.7424 79 -43.9057 80 -43.7424 81 -43.4475 82 -44.9450 83 -43.4475 84 -44.9450 85 -43.6213 86 -43.8758 87 -43.6213 88 -43.8758 89 -45.5893 90 -43.2532 91 -45.5893 92 -43.2532 93 -45.4836 94 -43.0654 95 -45.4836 96 -43.0654 E-fermi : -1.8472 XC(G=0): -4.3231 alpha+bet : -3.1374 Fermi energy: -1.8471579338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3120 2.00000 2 -28.2956 2.00000 3 -26.4274 2.00000 4 -26.4207 2.00000 5 -25.6098 2.00000 6 -25.5728 2.00000 7 -25.3358 2.00000 8 -25.3298 2.00000 9 -25.2260 2.00000 10 -25.0392 2.00000 11 -24.9392 2.00000 12 -24.9278 2.00000 13 -24.5125 2.00000 14 -24.5122 2.00000 15 -24.4548 2.00000 16 -24.4351 2.00000 17 -24.1576 2.00000 18 -24.1441 2.00000 19 -24.1397 2.00000 20 -24.1110 2.00000 21 -23.9691 2.00000 22 -23.8720 2.00000 23 -23.4746 2.00000 24 -23.4609 2.00000 25 -23.1285 2.00000 26 -23.1127 2.00000 27 -22.1663 2.00000 28 -22.1539 2.00000 29 -21.8464 2.00000 30 -21.8417 2.00000 31 -21.5844 2.00000 32 -21.4950 2.00000 33 -21.2166 2.00000 34 -21.1255 2.00000 35 -20.3587 2.00000 36 -20.3184 2.00000 37 -20.2998 2.00000 38 -20.2643 2.00000 39 -20.1178 2.00000 40 -20.0328 2.00000 41 -14.6203 2.00000 42 -14.2906 2.00000 43 -14.2725 2.00000 44 -14.2287 2.00000 45 -13.6158 2.00000 46 -13.4564 2.00000 47 -13.3203 2.00000 48 -13.2577 2.00000 49 -13.1437 2.00000 50 -12.8135 2.00000 51 -12.7697 2.00000 52 -12.6680 2.00000 53 -12.5187 2.00000 54 -12.5168 2.00000 55 -11.8453 2.00000 56 -11.7127 2.00000 57 -11.6028 2.00000 58 -11.4820 2.00000 59 -11.3910 2.00000 60 -11.3457 2.00000 61 -11.3179 2.00000 62 -11.3113 2.00000 63 -11.2000 2.00000 64 -11.0063 2.00000 65 -10.8337 2.00000 66 -10.7962 2.00000 67 -10.6010 2.00000 68 -10.5903 2.00000 69 -10.4737 2.00000 70 -10.3573 2.00000 71 -10.1683 2.00000 72 -10.0705 2.00000 73 -10.0171 2.00000 74 -9.9721 2.00000 75 -9.9458 2.00000 76 -9.9188 2.00000 77 -9.8651 2.00000 78 -9.7330 2.00000 79 -9.6173 2.00000 80 -9.6146 2.00000 81 -9.5907 2.00000 82 -9.4427 2.00000 83 -9.4374 2.00000 84 -9.3656 2.00000 85 -9.1455 2.00000 86 -8.6938 2.00000 87 -8.6539 2.00000 88 -8.5289 2.00000 89 -8.5227 2.00000 90 -8.3834 2.00000 91 -8.3590 2.00000 92 -8.3054 2.00000 93 -8.2500 2.00000 94 -8.1880 2.00000 95 -8.1484 2.00000 96 -8.1461 2.00000 97 -8.0401 2.00000 98 -8.0241 2.00000 99 -7.9387 2.00000 100 -7.8359 2.00000 101 -7.7981 2.00000 102 -7.7435 2.00000 103 -7.7237 2.00000 104 -7.6881 2.00000 105 -7.6690 2.00000 106 -7.6610 2.00000 107 -7.6033 2.00000 108 -7.5698 2.00000 109 -7.5614 2.00000 110 -7.5478 2.00000 111 -7.5074 2.00000 112 -7.4953 2.00000 113 -7.4458 2.00000 114 -7.2547 2.00000 115 -7.0900 2.00000 116 -6.9425 2.00000 117 -6.8265 2.00000 118 -6.7991 2.00000 119 -6.7084 2.00000 120 -6.6858 2.00000 121 -6.6547 2.00000 122 -6.6434 2.00000 123 -6.5188 2.00000 124 -6.4104 2.00000 125 -6.2746 2.00000 126 -6.1272 2.00000 127 -6.0201 2.00000 128 -6.0189 2.00000 129 -5.9356 2.00000 130 -5.9221 2.00000 131 -5.8853 2.00000 132 -5.8111 2.00000 133 -5.5441 2.00000 134 -5.4779 2.00000 135 -5.2486 2.00000 136 -5.2244 2.00000 137 -4.9677 2.00000 138 -4.9190 2.00000 139 -4.8666 2.00000 140 -4.7108 2.00000 141 -4.5554 2.00000 142 -4.4307 2.00000 143 -4.4106 2.00000 144 -4.3166 2.00000 145 -4.2154 2.00000 146 -4.1789 2.00000 147 -3.9421 2.00000 148 -3.9071 2.00000 149 -3.7846 2.00000 150 -3.7793 2.00000 151 -3.6850 2.00000 152 -3.6826 2.00000 153 -3.4498 2.00000 154 -3.3872 2.00000 155 -2.4866 2.00000 156 -2.3972 2.00000 157 -2.2002 2.00000 158 -2.1164 2.00000 159 -1.9198 1.96001 160 -1.8901 1.77595 161 -1.8493 1.04843 162 -0.7653 0.00000 163 -0.0394 0.00000 164 0.0292 0.00000 165 0.7046 0.00000 166 0.9628 0.00000 167 1.3587 0.00000 168 1.5871 0.00000 169 1.6784 0.00000 170 1.7391 0.00000 171 2.0324 0.00000 172 2.1174 0.00000 173 2.4038 0.00000 174 2.4437 0.00000 175 2.6253 0.00000 176 2.6843 0.00000 177 2.7312 0.00000 178 2.8114 0.00000 179 2.9392 0.00000 180 3.0602 0.00000 181 3.0753 0.00000 182 3.1011 0.00000 183 3.1469 0.00000 184 3.3177 0.00000 185 3.3450 0.00000 186 3.4203 0.00000 187 3.5518 0.00000 188 3.6204 0.00000 189 3.6644 0.00000 190 3.7791 0.00000 191 3.7885 0.00000 192 3.9188 0.00000 193 4.0058 0.00000 194 4.1687 0.00000 195 4.2201 0.00000 196 4.2230 0.00000 197 4.2283 0.00000 198 4.3723 0.00000 199 4.4600 0.00000 200 4.5018 0.00000 201 4.5672 0.00000 202 4.7320 0.00000 203 4.8817 0.00000 204 4.8840 0.00000 205 5.0019 0.00000 206 5.0487 0.00000 207 5.1002 0.00000 208 5.1665 0.00000 209 5.2568 0.00000 210 5.3639 0.00000 211 5.3725 0.00000 212 5.3775 0.00000 213 5.4716 0.00000 214 5.5408 0.00000 215 5.5468 0.00000 216 5.6488 0.00000 217 5.6634 0.00000 218 5.6841 0.00000 219 5.7268 0.00000 220 5.8115 0.00000 221 5.8141 0.00000 222 5.8306 0.00000 223 5.9208 0.00000 224 5.9882 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3058 2.00000 2 -28.2975 2.00000 3 -26.4256 2.00000 4 -26.4222 2.00000 5 -25.6008 2.00000 6 -25.5823 2.00000 7 -25.3399 2.00000 8 -25.3359 2.00000 9 -25.1806 2.00000 10 -25.0847 2.00000 11 -24.9494 2.00000 12 -24.9427 2.00000 13 -24.5603 2.00000 14 -24.5509 2.00000 15 -24.4492 2.00000 16 -24.4393 2.00000 17 -24.1977 2.00000 18 -24.1901 2.00000 19 -24.0458 2.00000 20 -24.0285 2.00000 21 -23.9242 2.00000 22 -23.8656 2.00000 23 -23.4746 2.00000 24 -23.4677 2.00000 25 -23.1233 2.00000 26 -23.1151 2.00000 27 -22.1609 2.00000 28 -22.1542 2.00000 29 -21.8689 2.00000 30 -21.8649 2.00000 31 -21.5437 2.00000 32 -21.4974 2.00000 33 -21.1904 2.00000 34 -21.1482 2.00000 35 -20.3419 2.00000 36 -20.3190 2.00000 37 -20.3046 2.00000 38 -20.2900 2.00000 39 -20.0904 2.00000 40 -20.0480 2.00000 41 -14.6079 2.00000 42 -14.4413 2.00000 43 -14.2843 2.00000 44 -14.2769 2.00000 45 -13.6136 2.00000 46 -13.5168 2.00000 47 -13.3090 2.00000 48 -13.2583 2.00000 49 -12.9812 2.00000 50 -12.9811 2.00000 51 -12.8887 2.00000 52 -12.7554 2.00000 53 -12.4624 2.00000 54 -12.3512 2.00000 55 -11.8141 2.00000 56 -11.7906 2.00000 57 -11.4976 2.00000 58 -11.4561 2.00000 59 -11.3475 2.00000 60 -11.3313 2.00000 61 -11.1974 2.00000 62 -11.1933 2.00000 63 -11.0922 2.00000 64 -10.9802 2.00000 65 -10.8131 2.00000 66 -10.7036 2.00000 67 -10.6959 2.00000 68 -10.6267 2.00000 69 -10.4973 2.00000 70 -10.4398 2.00000 71 -10.1503 2.00000 72 -10.0403 2.00000 73 -9.9682 2.00000 74 -9.9626 2.00000 75 -9.9499 2.00000 76 -9.8706 2.00000 77 -9.8026 2.00000 78 -9.8010 2.00000 79 -9.6850 2.00000 80 -9.6354 2.00000 81 -9.5649 2.00000 82 -9.4737 2.00000 83 -9.4166 2.00000 84 -9.3365 2.00000 85 -9.1058 2.00000 86 -8.8206 2.00000 87 -8.6401 2.00000 88 -8.5315 2.00000 89 -8.5166 2.00000 90 -8.4109 2.00000 91 -8.3702 2.00000 92 -8.3338 2.00000 93 -8.2184 2.00000 94 -8.1842 2.00000 95 -8.0961 2.00000 96 -8.0855 2.00000 97 -8.0143 2.00000 98 -8.0077 2.00000 99 -7.9493 2.00000 100 -7.9377 2.00000 101 -7.8497 2.00000 102 -7.8420 2.00000 103 -7.7816 2.00000 104 -7.7367 2.00000 105 -7.7091 2.00000 106 -7.6270 2.00000 107 -7.6157 2.00000 108 -7.5474 2.00000 109 -7.5399 2.00000 110 -7.5176 2.00000 111 -7.4768 2.00000 112 -7.4694 2.00000 113 -7.4481 2.00000 114 -7.3704 2.00000 115 -7.0134 2.00000 116 -6.9767 2.00000 117 -6.7974 2.00000 118 -6.7971 2.00000 119 -6.7086 2.00000 120 -6.6791 2.00000 121 -6.6772 2.00000 122 -6.6487 2.00000 123 -6.3962 2.00000 124 -6.3838 2.00000 125 -6.2231 2.00000 126 -6.1770 2.00000 127 -6.1357 2.00000 128 -6.0551 2.00000 129 -5.9305 2.00000 130 -5.9301 2.00000 131 -5.9015 2.00000 132 -5.8992 2.00000 133 -5.5732 2.00000 134 -5.5195 2.00000 135 -5.2329 2.00000 136 -5.2130 2.00000 137 -4.9726 2.00000 138 -4.9450 2.00000 139 -4.8603 2.00000 140 -4.7907 2.00000 141 -4.5162 2.00000 142 -4.4658 2.00000 143 -4.3501 2.00000 144 -4.3003 2.00000 145 -4.2338 2.00000 146 -4.2293 2.00000 147 -3.9299 2.00000 148 -3.9246 2.00000 149 -3.7775 2.00000 150 -3.7631 2.00000 151 -3.6991 2.00000 152 -3.6921 2.00000 153 -3.4239 2.00000 154 -3.3909 2.00000 155 -2.4564 2.00000 156 -2.4128 2.00000 157 -2.1752 2.00000 158 -2.1343 2.00000 159 -1.9185 1.95653 160 -1.9037 1.89012 161 -1.4981 0.00000 162 -0.7440 0.00000 163 -0.1758 0.00000 164 0.2316 0.00000 165 0.4994 0.00000 166 0.7007 0.00000 167 1.2106 0.00000 168 1.4431 0.00000 169 1.5385 0.00000 170 1.9519 0.00000 171 2.0721 0.00000 172 2.3062 0.00000 173 2.3672 0.00000 174 2.5337 0.00000 175 2.6004 0.00000 176 2.6595 0.00000 177 2.7925 0.00000 178 2.8640 0.00000 179 3.0645 0.00000 180 3.1046 0.00000 181 3.1509 0.00000 182 3.2537 0.00000 183 3.2763 0.00000 184 3.3067 0.00000 185 3.3709 0.00000 186 3.3997 0.00000 187 3.4988 0.00000 188 3.6633 0.00000 189 3.7589 0.00000 190 3.7701 0.00000 191 3.8476 0.00000 192 3.8861 0.00000 193 4.0229 0.00000 194 4.0942 0.00000 195 4.1449 0.00000 196 4.3243 0.00000 197 4.4401 0.00000 198 4.4800 0.00000 199 4.5098 0.00000 200 4.5937 0.00000 201 4.6371 0.00000 202 4.6775 0.00000 203 4.7742 0.00000 204 4.7873 0.00000 205 4.7983 0.00000 206 4.9932 0.00000 207 5.0201 0.00000 208 5.1609 0.00000 209 5.1628 0.00000 210 5.2424 0.00000 211 5.3664 0.00000 212 5.4118 0.00000 213 5.4300 0.00000 214 5.4667 0.00000 215 5.5381 0.00000 216 5.5879 0.00000 217 5.6817 0.00000 218 5.7015 0.00000 219 5.7488 0.00000 220 5.7765 0.00000 221 5.8782 0.00000 222 5.8921 0.00000 223 5.9944 0.00000 224 6.0463 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3038 2.00000 2 -28.3038 2.00000 3 -26.4240 2.00000 4 -26.4240 2.00000 5 -25.5888 2.00000 6 -25.5888 2.00000 7 -25.3617 2.00000 8 -25.3617 2.00000 9 -25.0860 2.00000 10 -25.0860 2.00000 11 -24.9571 2.00000 12 -24.9571 2.00000 13 -24.5122 2.00000 14 -24.5122 2.00000 15 -24.4450 2.00000 16 -24.4450 2.00000 17 -24.1560 2.00000 18 -24.1560 2.00000 19 -24.1212 2.00000 20 -24.1212 2.00000 21 -23.9154 2.00000 22 -23.9154 2.00000 23 -23.4682 2.00000 24 -23.4682 2.00000 25 -23.1211 2.00000 26 -23.1211 2.00000 27 -22.1606 2.00000 28 -22.1606 2.00000 29 -21.8443 2.00000 30 -21.8443 2.00000 31 -21.5385 2.00000 32 -21.5385 2.00000 33 -21.1749 2.00000 34 -21.1749 2.00000 35 -20.3345 2.00000 36 -20.3345 2.00000 37 -20.2820 2.00000 38 -20.2820 2.00000 39 -20.0759 2.00000 40 -20.0759 2.00000 41 -14.4735 2.00000 42 -14.4735 2.00000 43 -14.2805 2.00000 44 -14.2805 2.00000 45 -13.3867 2.00000 46 -13.3867 2.00000 47 -13.3162 2.00000 48 -13.3162 2.00000 49 -13.0595 2.00000 50 -13.0595 2.00000 51 -12.7365 2.00000 52 -12.7365 2.00000 53 -12.5490 2.00000 54 -12.5490 2.00000 55 -11.6918 2.00000 56 -11.6918 2.00000 57 -11.5380 2.00000 58 -11.5380 2.00000 59 -11.4282 2.00000 60 -11.4282 2.00000 61 -11.2544 2.00000 62 -11.2544 2.00000 63 -11.1079 2.00000 64 -11.1079 2.00000 65 -10.7615 2.00000 66 -10.7615 2.00000 67 -10.6394 2.00000 68 -10.6394 2.00000 69 -10.5612 2.00000 70 -10.5612 2.00000 71 -10.0833 2.00000 72 -10.0833 2.00000 73 -10.0010 2.00000 74 -10.0010 2.00000 75 -9.8935 2.00000 76 -9.8935 2.00000 77 -9.6615 2.00000 78 -9.6615 2.00000 79 -9.6101 2.00000 80 -9.6101 2.00000 81 -9.6067 2.00000 82 -9.6067 2.00000 83 -9.4334 2.00000 84 -9.4334 2.00000 85 -8.9583 2.00000 86 -8.9583 2.00000 87 -8.5792 2.00000 88 -8.5792 2.00000 89 -8.4219 2.00000 90 -8.4219 2.00000 91 -8.3185 2.00000 92 -8.3185 2.00000 93 -8.2595 2.00000 94 -8.2595 2.00000 95 -8.1088 2.00000 96 -8.1088 2.00000 97 -8.0170 2.00000 98 -8.0170 2.00000 99 -7.8929 2.00000 100 -7.8929 2.00000 101 -7.8044 2.00000 102 -7.8044 2.00000 103 -7.6496 2.00000 104 -7.6496 2.00000 105 -7.6221 2.00000 106 -7.6221 2.00000 107 -7.5833 2.00000 108 -7.5833 2.00000 109 -7.5529 2.00000 110 -7.5529 2.00000 111 -7.5368 2.00000 112 -7.5368 2.00000 113 -7.3811 2.00000 114 -7.3811 2.00000 115 -7.0611 2.00000 116 -7.0610 2.00000 117 -6.8512 2.00000 118 -6.8512 2.00000 119 -6.7107 2.00000 120 -6.7107 2.00000 121 -6.6298 2.00000 122 -6.6298 2.00000 123 -6.4233 2.00000 124 -6.4233 2.00000 125 -6.1329 2.00000 126 -6.1329 2.00000 127 -6.0720 2.00000 128 -6.0720 2.00000 129 -5.9324 2.00000 130 -5.9324 2.00000 131 -5.8466 2.00000 132 -5.8466 2.00000 133 -5.5034 2.00000 134 -5.5034 2.00000 135 -5.2456 2.00000 136 -5.2456 2.00000 137 -4.9450 2.00000 138 -4.9450 2.00000 139 -4.7665 2.00000 140 -4.7665 2.00000 141 -4.4854 2.00000 142 -4.4854 2.00000 143 -4.3622 2.00000 144 -4.3622 2.00000 145 -4.2308 2.00000 146 -4.2308 2.00000 147 -3.9249 2.00000 148 -3.9249 2.00000 149 -3.7601 2.00000 150 -3.7601 2.00000 151 -3.7086 2.00000 152 -3.7086 2.00000 153 -3.4144 2.00000 154 -3.4144 2.00000 155 -2.4371 2.00000 156 -2.4371 2.00000 157 -2.1576 2.00000 158 -2.1576 2.00000 159 -1.9079 1.91444 160 -1.9079 1.91435 161 -1.4649 0.00000 162 -1.4649 0.00000 163 0.3370 0.00000 164 0.3370 0.00000 165 0.9581 0.00000 166 0.9581 0.00000 167 1.2099 0.00000 168 1.2099 0.00000 169 1.5553 0.00000 170 1.5553 0.00000 171 1.9384 0.00000 172 1.9384 0.00000 173 2.3975 0.00000 174 2.3975 0.00000 175 2.7385 0.00000 176 2.7385 0.00000 177 2.8491 0.00000 178 2.8491 0.00000 179 3.0834 0.00000 180 3.0834 0.00000 181 3.1413 0.00000 182 3.1413 0.00000 183 3.2238 0.00000 184 3.2238 0.00000 185 3.4201 0.00000 186 3.4201 0.00000 187 3.5948 0.00000 188 3.5948 0.00000 189 3.7394 0.00000 190 3.7394 0.00000 191 3.8999 0.00000 192 3.8999 0.00000 193 4.2172 0.00000 194 4.2172 0.00000 195 4.2825 0.00000 196 4.2826 0.00000 197 4.3387 0.00000 198 4.3387 0.00000 199 4.4645 0.00000 200 4.4645 0.00000 201 4.6711 0.00000 202 4.6712 0.00000 203 4.7956 0.00000 204 4.7957 0.00000 205 4.8994 0.00000 206 4.8995 0.00000 207 4.9961 0.00000 208 4.9961 0.00000 209 5.0645 0.00000 210 5.0646 0.00000 211 5.2879 0.00000 212 5.2879 0.00000 213 5.4555 0.00000 214 5.4555 0.00000 215 5.5971 0.00000 216 5.5971 0.00000 217 5.6431 0.00000 218 5.6431 0.00000 219 5.7283 0.00000 220 5.7283 0.00000 221 5.8174 0.00000 222 5.8174 0.00000 223 5.8965 0.00000 224 5.8965 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3025 2.00000 2 -28.3008 2.00000 3 -26.4245 2.00000 4 -26.4232 2.00000 5 -25.5954 2.00000 6 -25.5797 2.00000 7 -25.3753 2.00000 8 -25.3542 2.00000 9 -25.0926 2.00000 10 -25.0804 2.00000 11 -24.9848 2.00000 12 -24.9475 2.00000 13 -24.5629 2.00000 14 -24.5611 2.00000 15 -24.4447 2.00000 16 -24.4439 2.00000 17 -24.1941 2.00000 18 -24.1928 2.00000 19 -24.0565 2.00000 20 -24.0006 2.00000 21 -23.9391 2.00000 22 -23.8627 2.00000 23 -23.4719 2.00000 24 -23.4701 2.00000 25 -23.1261 2.00000 26 -23.1126 2.00000 27 -22.1597 2.00000 28 -22.1556 2.00000 29 -21.8755 2.00000 30 -21.8616 2.00000 31 -21.5359 2.00000 32 -21.4949 2.00000 33 -21.2040 2.00000 34 -21.1412 2.00000 35 -20.3433 2.00000 36 -20.3226 2.00000 37 -20.2969 2.00000 38 -20.2941 2.00000 39 -20.0880 2.00000 40 -20.0490 2.00000 41 -14.5567 2.00000 42 -14.5248 2.00000 43 -14.2853 2.00000 44 -14.2771 2.00000 45 -13.4937 2.00000 46 -13.4285 2.00000 47 -13.3336 2.00000 48 -13.2952 2.00000 49 -13.0693 2.00000 50 -13.0663 2.00000 51 -12.8528 2.00000 52 -12.7739 2.00000 53 -12.5136 2.00000 54 -12.3479 2.00000 55 -11.7122 2.00000 56 -11.6253 2.00000 57 -11.5490 2.00000 58 -11.5163 2.00000 59 -11.4327 2.00000 60 -11.2888 2.00000 61 -11.2348 2.00000 62 -11.1765 2.00000 63 -11.0274 2.00000 64 -11.0184 2.00000 65 -10.8136 2.00000 66 -10.7309 2.00000 67 -10.7063 2.00000 68 -10.6055 2.00000 69 -10.5437 2.00000 70 -10.4736 2.00000 71 -10.0524 2.00000 72 -10.0522 2.00000 73 -9.9851 2.00000 74 -9.9573 2.00000 75 -9.8957 2.00000 76 -9.8922 2.00000 77 -9.8419 2.00000 78 -9.7434 2.00000 79 -9.6816 2.00000 80 -9.6096 2.00000 81 -9.5529 2.00000 82 -9.5275 2.00000 83 -9.4154 2.00000 84 -9.3464 2.00000 85 -9.0257 2.00000 86 -9.0234 2.00000 87 -8.6419 2.00000 88 -8.5333 2.00000 89 -8.4713 2.00000 90 -8.4320 2.00000 91 -8.4057 2.00000 92 -8.3467 2.00000 93 -8.2159 2.00000 94 -8.1709 2.00000 95 -8.1315 2.00000 96 -8.0658 2.00000 97 -8.0154 2.00000 98 -7.9898 2.00000 99 -7.9530 2.00000 100 -7.9017 2.00000 101 -7.8177 2.00000 102 -7.7918 2.00000 103 -7.7076 2.00000 104 -7.7041 2.00000 105 -7.6672 2.00000 106 -7.6475 2.00000 107 -7.5813 2.00000 108 -7.5733 2.00000 109 -7.5431 2.00000 110 -7.5304 2.00000 111 -7.4835 2.00000 112 -7.4656 2.00000 113 -7.4166 2.00000 114 -7.3990 2.00000 115 -7.1071 2.00000 116 -7.0415 2.00000 117 -6.8929 2.00000 118 -6.7988 2.00000 119 -6.7130 2.00000 120 -6.6894 2.00000 121 -6.6469 2.00000 122 -6.5647 2.00000 123 -6.4423 2.00000 124 -6.2785 2.00000 125 -6.2012 2.00000 126 -6.1879 2.00000 127 -6.1518 2.00000 128 -6.1191 2.00000 129 -5.9400 2.00000 130 -5.9294 2.00000 131 -5.8996 2.00000 132 -5.8904 2.00000 133 -5.5987 2.00000 134 -5.4781 2.00000 135 -5.2238 2.00000 136 -5.2077 2.00000 137 -4.9656 2.00000 138 -4.9448 2.00000 139 -4.8327 2.00000 140 -4.8206 2.00000 141 -4.5093 2.00000 142 -4.4652 2.00000 143 -4.3765 2.00000 144 -4.3101 2.00000 145 -4.2257 2.00000 146 -4.2119 2.00000 147 -3.9360 2.00000 148 -3.9143 2.00000 149 -3.7971 2.00000 150 -3.7537 2.00000 151 -3.7212 2.00000 152 -3.6837 2.00000 153 -3.4073 2.00000 154 -3.3978 2.00000 155 -2.4713 2.00000 156 -2.4083 2.00000 157 -2.1733 2.00000 158 -2.1277 2.00000 159 -1.9116 1.93169 160 -1.9081 1.91506 161 -1.1728 0.00000 162 -1.1636 0.00000 163 -0.2013 0.00000 164 -0.0017 0.00000 165 0.7701 0.00000 166 0.9203 0.00000 167 1.2682 0.00000 168 1.6591 0.00000 169 1.7239 0.00000 170 1.7747 0.00000 171 1.9622 0.00000 172 2.0062 0.00000 173 2.4699 0.00000 174 2.5397 0.00000 175 2.5725 0.00000 176 2.7335 0.00000 177 2.7984 0.00000 178 2.8178 0.00000 179 2.9562 0.00000 180 2.9775 0.00000 181 3.1984 0.00000 182 3.2378 0.00000 183 3.2565 0.00000 184 3.3066 0.00000 185 3.3574 0.00000 186 3.3673 0.00000 187 3.5530 0.00000 188 3.5809 0.00000 189 3.6545 0.00000 190 3.7305 0.00000 191 3.8646 0.00000 192 3.8803 0.00000 193 3.9974 0.00000 194 4.1394 0.00000 195 4.2452 0.00000 196 4.3034 0.00000 197 4.3828 0.00000 198 4.4589 0.00000 199 4.4958 0.00000 200 4.5161 0.00000 201 4.7038 0.00000 202 4.7692 0.00000 203 4.8464 0.00000 204 4.8969 0.00000 205 4.9405 0.00000 206 4.9996 0.00000 207 5.0508 0.00000 208 5.0958 0.00000 209 5.2267 0.00000 210 5.2296 0.00000 211 5.2995 0.00000 212 5.4010 0.00000 213 5.4578 0.00000 214 5.4877 0.00000 215 5.5488 0.00000 216 5.5740 0.00000 217 5.6550 0.00000 218 5.6636 0.00000 219 5.6965 0.00000 220 5.7723 0.00000 221 5.7741 0.00000 222 5.8926 0.00000 223 5.8978 0.00000 224 5.9746 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.953 0.000 0.011 -0.008 0.001 0.024 -0.016 -0.000 0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.922 -0.001 0.001 10.354 0.000 0.001 10.354 0.001 -0.001 14.572 0.001 -0.001 0.006 0.024 0.001 10.356 0.001 0.001 14.574 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.910 -0.043 -0.002 -0.042 0.025 -0.000 0.005 -0.004 0.008 0.007 -0.009 -0.014 0.016 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.002 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.042 0.001 0.002 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.025 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.019 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.007 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.021 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289372 Edisp (eV): -5.18853 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78432.21323 78458.33854-85040.55508 -236.92568 618.97326 101.28496 Hartree 83202.80339 83407.74870-77483.44609 -91.13294 286.91102 81.38055 E(xc) -1469.57864 -1470.64538 -1472.52263 -0.82373 1.71613 0.15249 Local ************************158193.89975 291.22832 -822.21105 -183.84226 n-local -843.92979 -838.18935 -852.44738 -1.76324 2.67779 0.74243 augment 205.54940 212.51762 217.72844 2.36192 -5.51147 0.22096 Kinetic 6046.38875 6133.03936 6226.87626 36.82009 -81.70308 1.40822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69964 -6.81943 -5.80119 0.02522 0.19522 -0.02683 ------------------------------------------------------------------------------------- Total 2.79171 -3.25068 -3.52927 -0.21006 1.04783 1.32053 in kB 2.40981 -2.80600 -3.04647 -0.18132 0.90449 1.13988 external pressure = -1.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.447E+01 -.311E+01 0.148E+03 -.360E+01 0.306E+01 -.149E+03 -.914E+00 0.461E-01 0.143E+01 0.469E-05 -.443E-04 0.150E-02 0.447E+01 -.311E+01 0.148E+03 -.360E+01 0.306E+01 -.149E+03 -.914E+00 0.461E-01 0.143E+01 -.210E-04 0.119E-03 0.152E-02 0.302E+01 -.406E+01 -.278E+03 -.313E+01 0.337E+01 0.277E+03 0.118E+00 0.691E+00 0.120E+01 0.977E-04 0.345E-04 0.259E-02 0.302E+01 -.406E+01 -.278E+03 -.313E+01 0.337E+01 0.277E+03 0.118E+00 0.691E+00 0.120E+01 0.977E-04 0.380E-04 0.260E-02 -.258E+01 -.105E+02 -.284E+03 0.187E+01 0.123E+02 0.279E+03 0.710E+00 -.181E+01 0.518E+01 -.206E-03 -.209E-02 0.880E-02 0.481E+01 0.880E+01 0.990E+03 -.619E+01 -.110E+02 -.996E+03 0.140E+01 0.214E+01 0.615E+01 -.121E-02 -.106E-02 0.655E-02 -.258E+01 -.105E+02 -.284E+03 0.187E+01 0.123E+02 0.279E+03 0.710E+00 -.181E+01 0.518E+01 -.207E-03 -.206E-02 0.884E-02 0.481E+01 0.880E+01 0.990E+03 -.619E+01 -.110E+02 -.996E+03 0.140E+01 0.214E+01 0.615E+01 -.132E-02 -.965E-03 0.637E-02 -.183E+03 0.109E+03 -.190E+03 0.219E+03 -.130E+03 0.180E+03 -.352E+02 0.213E+02 0.963E+01 -.816E-03 0.141E-02 0.908E-02 0.207E+03 -.167E+03 0.110E+04 -.239E+03 0.197E+03 -.111E+04 0.312E+02 -.301E+02 0.142E+02 0.598E-03 -.194E-02 0.279E-02 -.183E+03 0.109E+03 -.190E+03 0.219E+03 -.130E+03 0.180E+03 -.352E+02 0.213E+02 0.963E+01 -.818E-03 0.141E-02 0.903E-02 0.207E+03 -.167E+03 0.110E+04 -.239E+03 0.197E+03 -.111E+04 0.312E+02 -.301E+02 0.142E+02 0.131E-02 -.205E-02 0.280E-02 -.259E+02 -.910E+02 -.832E+03 0.284E+02 0.103E+03 0.865E+03 -.245E+01 -.118E+02 -.327E+02 -.233E-02 0.187E-02 0.780E-02 -.395E+00 0.218E+03 0.127E+04 0.303E+00 -.256E+03 -.131E+04 0.752E-01 0.383E+02 0.376E+02 -.147E-03 0.243E-02 0.259E-02 -.259E+02 -.910E+02 -.832E+03 0.284E+02 0.103E+03 0.865E+03 -.245E+01 -.118E+02 -.327E+02 -.233E-02 0.189E-02 0.781E-02 -.395E+00 0.218E+03 0.127E+04 0.303E+00 -.256E+03 -.131E+04 0.752E-01 0.383E+02 0.376E+02 -.189E-03 0.252E-02 0.256E-02 0.122E+00 -.193E+03 0.731E+02 -.630E+00 0.230E+03 -.106E+03 0.504E+00 -.376E+02 0.332E+02 -.304E-02 -.149E-02 0.519E-02 0.556E+02 0.115E+03 0.499E+03 -.614E+02 -.130E+03 -.469E+03 0.584E+01 0.142E+02 -.301E+02 0.109E-02 0.942E-04 0.547E-02 0.122E+00 -.193E+03 0.731E+02 -.630E+00 0.230E+03 -.106E+03 0.504E+00 -.376E+02 0.332E+02 -.303E-02 -.140E-02 0.522E-02 0.556E+02 0.115E+03 0.499E+03 -.614E+02 -.130E+03 -.469E+03 0.584E+01 0.142E+02 -.301E+02 0.117E-02 0.406E-03 0.558E-02 0.177E+03 0.142E+03 -.243E+03 -.209E+03 -.169E+03 0.238E+03 0.328E+02 0.269E+02 0.535E+01 0.583E-03 0.422E-04 0.116E-01 -.250E+03 -.919E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.183E+02 0.601E+01 -.164E-02 -.344E-03 0.319E-02 0.177E+03 0.142E+03 -.243E+03 -.209E+03 -.169E+03 0.238E+03 0.328E+02 0.269E+02 0.535E+01 0.579E-03 0.463E-04 0.117E-01 -.250E+03 -.919E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.183E+02 0.601E+01 -.616E-03 0.347E-04 0.333E-02 -.240E+02 -.235E+02 0.237E+03 0.168E+02 0.244E+02 -.276E+03 0.726E+01 -.868E+00 0.394E+02 -.161E-02 0.278E-02 0.366E-02 0.305E+02 0.366E+02 0.572E+03 -.248E+02 -.468E+02 -.544E+03 -.575E+01 0.102E+02 -.271E+02 0.842E-03 -.137E-02 0.430E-02 -.240E+02 -.235E+02 0.237E+03 0.168E+02 0.244E+02 -.276E+03 0.726E+01 -.868E+00 0.394E+02 -.155E-02 0.299E-02 0.360E-02 0.305E+02 0.366E+02 0.572E+03 -.248E+02 -.468E+02 -.544E+03 -.575E+01 0.102E+02 -.271E+02 0.504E-03 -.602E-03 0.455E-02 -.275E+02 0.356E+02 0.627E+02 0.651E+02 -.543E+02 -.520E+02 -.376E+02 0.186E+02 -.107E+02 -.422E-02 -.553E-03 0.563E-02 0.522E+02 -.574E+02 0.791E+03 -.785E+02 0.696E+02 -.785E+03 0.263E+02 -.122E+02 -.696E+01 -.142E-02 0.382E-03 0.548E-02 -.275E+02 0.356E+02 0.627E+02 0.651E+02 -.543E+02 -.520E+02 -.376E+02 0.186E+02 -.107E+02 -.418E-02 -.716E-03 0.565E-02 0.522E+02 -.574E+02 0.791E+03 -.785E+02 0.696E+02 -.785E+03 0.263E+02 -.122E+02 -.696E+01 -.158E-02 -.719E-03 0.554E-02 0.385E+02 -.201E+02 0.197E+03 -.573E+02 0.376E+02 -.169E+03 0.188E+02 -.175E+02 -.278E+02 0.165E-03 -.198E-02 0.575E-02 -.492E+02 -.973E+01 0.493E+03 0.342E+02 -.606E+01 -.468E+03 0.150E+02 0.158E+02 -.246E+02 -.260E-03 0.496E-03 0.496E-02 0.385E+02 -.201E+02 0.197E+03 -.573E+02 0.376E+02 -.169E+03 0.188E+02 -.175E+02 -.278E+02 0.199E-03 -.192E-02 0.636E-02 -.492E+02 -.973E+01 0.493E+03 0.342E+02 -.606E+01 -.468E+03 0.150E+02 0.158E+02 -.246E+02 -.559E-03 0.741E-03 0.436E-02 0.816E+01 0.183E+01 -.743E+03 -.254E+02 -.151E+00 0.770E+03 0.173E+02 -.165E+01 -.271E+02 -.164E-02 -.240E-02 0.898E-02 0.908E+01 0.964E+00 -.107E+04 -.254E+02 0.192E+02 0.110E+04 0.164E+02 -.201E+02 -.276E+02 0.187E-02 -.729E-03 0.562E-02 0.816E+01 0.183E+01 -.743E+03 -.254E+02 -.151E+00 0.770E+03 0.173E+02 -.165E+01 -.271E+02 -.164E-02 -.238E-02 0.896E-02 0.908E+01 0.964E+00 -.107E+04 -.254E+02 0.192E+02 0.110E+04 0.164E+02 -.201E+02 -.276E+02 0.187E-02 -.725E-03 0.562E-02 0.303E+01 -.338E+01 -.806E+03 0.104E+02 0.569E+01 0.835E+03 -.134E+02 -.228E+01 -.289E+02 0.441E-02 0.102E-02 0.944E-02 -.299E+02 0.147E+02 -.105E+04 0.669E+02 -.581E+01 0.106E+04 -.369E+02 -.884E+01 -.531E+01 0.112E-04 -.344E-03 0.307E-02 0.303E+01 -.338E+01 -.806E+03 0.104E+02 0.569E+01 0.835E+03 -.134E+02 -.228E+01 -.289E+02 0.441E-02 0.101E-02 0.945E-02 -.299E+02 0.147E+02 -.105E+04 0.669E+02 -.581E+01 0.106E+04 -.369E+02 -.884E+01 -.531E+01 0.103E-04 -.345E-03 0.306E-02 -.756E+01 -.435E+02 -.108E+04 0.163E+02 0.561E+02 0.104E+04 -.871E+01 -.125E+02 0.385E+02 0.608E-02 -.239E-02 0.424E-02 0.865E+01 0.143E+00 -.442E+03 -.964E+01 0.542E+01 0.471E+03 0.102E+01 -.558E+01 -.285E+02 -.171E-02 0.495E-02 0.938E-02 -.756E+01 -.435E+02 -.108E+04 0.163E+02 0.561E+02 0.104E+04 -.871E+01 -.125E+02 0.385E+02 0.608E-02 -.240E-02 0.424E-02 0.865E+01 0.143E+00 -.442E+03 -.964E+01 0.542E+01 0.471E+03 0.102E+01 -.558E+01 -.285E+02 -.171E-02 0.493E-02 0.936E-02 0.131E+02 -.468E+02 -.269E+02 -.154E+02 0.524E+02 0.325E+02 0.242E+01 -.559E+01 -.561E+01 -.110E-03 0.174E-03 0.900E-03 0.209E+01 0.176E+02 0.172E+03 -.172E+00 -.208E+02 -.177E+03 -.198E+01 0.311E+01 0.494E+01 -.235E-03 0.212E-03 0.126E-02 0.131E+02 -.468E+02 -.269E+02 -.154E+02 0.524E+02 0.325E+02 0.242E+01 -.559E+01 -.561E+01 -.107E-03 0.192E-03 0.887E-03 0.209E+01 0.176E+02 0.172E+03 -.172E+00 -.208E+02 -.177E+03 -.198E+01 0.311E+01 0.494E+01 -.327E-03 0.347E-03 0.132E-02 -.448E+02 0.343E+02 -.276E+01 0.502E+02 -.393E+02 0.629E+01 -.536E+01 0.501E+01 -.354E+01 0.512E-05 0.323E-04 0.791E-03 0.363E+02 -.209E+02 0.127E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.195E+01 -.964E-04 0.384E-04 0.915E-03 -.448E+02 0.343E+02 -.276E+01 0.502E+02 -.393E+02 0.629E+01 -.536E+01 0.501E+01 -.354E+01 0.145E-04 0.614E-04 0.791E-03 0.363E+02 -.209E+02 0.127E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.195E+01 -.125E-03 0.190E-03 0.876E-03 0.606E+02 0.348E+02 0.590E+02 -.670E+02 -.385E+02 -.627E+02 0.643E+01 0.377E+01 0.368E+01 0.255E-03 0.186E-03 0.874E-03 -.375E+02 -.202E+02 0.116E+03 0.439E+02 0.236E+02 -.115E+03 -.637E+01 -.340E+01 -.820E+00 0.136E-03 0.183E-03 0.859E-03 0.606E+02 0.348E+02 0.590E+02 -.670E+02 -.385E+02 -.627E+02 0.643E+01 0.377E+01 0.368E+01 0.263E-03 0.145E-03 0.871E-03 -.375E+02 -.202E+02 0.116E+03 0.439E+02 0.236E+02 -.115E+03 -.637E+01 -.340E+01 -.820E+00 0.877E-04 0.317E-04 0.916E-03 0.270E+02 -.629E+02 -.637E+01 -.295E+02 0.707E+02 0.840E+01 0.242E+01 -.774E+01 -.201E+01 0.465E-04 -.172E-03 0.810E-03 -.126E+02 0.285E+02 0.195E+03 0.135E+02 -.346E+02 -.199E+03 -.922E+00 0.603E+01 0.460E+01 -.663E-04 0.703E-03 0.781E-03 0.270E+02 -.629E+02 -.637E+01 -.295E+02 0.707E+02 0.840E+01 0.242E+01 -.774E+01 -.201E+01 0.518E-04 -.190E-03 0.826E-03 -.126E+02 0.285E+02 0.195E+03 0.135E+02 -.346E+02 -.199E+03 -.922E+00 0.603E+01 0.460E+01 -.118E-03 0.462E-03 0.785E-03 -.667E+02 -.196E+01 0.636E+02 0.742E+02 0.128E+01 -.655E+02 -.751E+01 0.664E+00 0.202E+01 -.223E-03 -.130E-03 0.797E-03 -.236E+01 -.266E+01 0.157E+03 -.526E+00 0.316E+01 -.162E+03 0.286E+01 -.464E+00 0.461E+01 0.402E-03 -.190E-03 0.138E-02 -.667E+02 -.196E+01 0.636E+02 0.742E+02 0.128E+01 -.655E+02 -.751E+01 0.664E+00 0.202E+01 -.215E-03 -.116E-03 0.912E-03 -.236E+01 -.266E+01 0.157E+03 -.526E+00 0.316E+01 -.162E+03 0.286E+01 -.464E+00 0.461E+01 0.313E-03 -.142E-03 0.124E-02 0.329E+02 0.371E+02 0.812E+02 -.356E+02 -.418E+02 -.852E+02 0.276E+01 0.472E+01 0.394E+01 0.765E-04 -.894E-04 0.774E-03 -.604E+02 -.411E+02 0.106E+03 0.671E+02 0.455E+02 -.107E+03 -.670E+01 -.437E+01 0.121E+01 0.831E-04 0.236E-04 0.839E-03 0.329E+02 0.371E+02 0.812E+02 -.356E+02 -.418E+02 -.852E+02 0.276E+01 0.472E+01 0.394E+01 0.645E-04 -.105E-03 0.890E-03 -.604E+02 -.411E+02 0.106E+03 0.671E+02 0.455E+02 -.107E+03 -.670E+01 -.437E+01 0.121E+01 0.113E-03 0.535E-04 0.756E-03 0.445E+01 -.159E+02 -.475E+02 -.566E+01 0.198E+02 0.425E+02 0.122E+01 -.389E+01 0.503E+01 -.228E-03 0.165E-03 0.119E-02 0.163E+02 0.676E+02 -.154E+03 -.172E+02 -.752E+02 0.152E+03 0.944E+00 0.757E+01 0.185E+01 0.230E-03 0.419E-03 0.114E-02 0.445E+01 -.159E+02 -.475E+02 -.566E+01 0.198E+02 0.425E+02 0.122E+01 -.389E+01 0.503E+01 -.229E-03 0.168E-03 0.119E-02 0.163E+02 0.676E+02 -.154E+03 -.172E+02 -.752E+02 0.152E+03 0.944E+00 0.757E+01 0.185E+01 0.230E-03 0.419E-03 0.114E-02 -.499E+02 0.163E+02 -.937E+02 0.561E+02 -.203E+02 0.919E+02 -.615E+01 0.393E+01 0.184E+01 -.182E-04 -.242E-03 0.138E-02 -.494E+02 -.139E+02 -.139E+03 0.553E+02 0.158E+02 0.135E+03 -.590E+01 -.191E+01 0.373E+01 -.293E-03 -.241E-03 0.124E-02 -.499E+02 0.163E+02 -.937E+02 0.561E+02 -.203E+02 0.919E+02 -.615E+01 0.393E+01 0.184E+01 -.173E-04 -.239E-03 0.138E-02 -.494E+02 -.139E+02 -.139E+03 0.553E+02 0.158E+02 0.135E+03 -.590E+01 -.191E+01 0.373E+01 -.293E-03 -.240E-03 0.124E-02 0.384E+02 0.191E+02 -.113E+03 -.437E+02 -.231E+02 0.112E+03 0.523E+01 0.404E+01 0.139E+01 -.862E-04 -.196E-03 0.130E-02 0.698E+02 -.254E+02 -.219E+03 -.769E+02 0.280E+02 0.222E+03 0.706E+01 -.262E+01 -.369E+01 0.241E-03 -.206E-03 0.676E-03 0.384E+02 0.191E+02 -.113E+03 -.437E+02 -.231E+02 0.112E+03 0.523E+01 0.404E+01 0.139E+01 -.864E-04 -.199E-03 0.130E-02 0.698E+02 -.254E+02 -.219E+03 -.769E+02 0.280E+02 0.222E+03 0.706E+01 -.262E+01 -.369E+01 0.241E-03 -.207E-03 0.675E-03 -.270E+01 -.216E+02 -.481E+02 0.379E+01 0.258E+02 0.424E+02 -.105E+01 -.425E+01 0.576E+01 0.287E-03 0.308E-03 0.130E-02 0.833E+01 0.487E+02 -.129E+03 -.102E+02 -.546E+02 0.125E+03 0.184E+01 0.587E+01 0.408E+01 0.598E-04 0.429E-03 0.130E-02 -.270E+01 -.216E+02 -.481E+02 0.379E+01 0.258E+02 0.424E+02 -.105E+01 -.425E+01 0.576E+01 0.287E-03 0.305E-03 0.130E-02 0.833E+01 0.487E+02 -.129E+03 -.102E+02 -.546E+02 0.125E+03 0.184E+01 0.587E+01 0.408E+01 0.598E-04 0.430E-03 0.130E-02 0.707E+02 -.225E+02 -.226E+03 -.776E+02 0.246E+02 0.230E+03 0.694E+01 -.201E+01 -.419E+01 0.371E-03 -.235E-03 0.522E-03 0.372E+02 0.202E+01 -.611E+00 -.435E+02 -.253E+01 -.434E+01 0.629E+01 0.523E+00 0.496E+01 -.150E-03 0.101E-03 0.121E-02 0.707E+02 -.225E+02 -.226E+03 -.776E+02 0.246E+02 0.230E+03 0.694E+01 -.201E+01 -.419E+01 0.371E-03 -.236E-03 0.522E-03 0.372E+02 0.202E+01 -.611E+00 -.435E+02 -.253E+01 -.434E+01 0.629E+01 0.523E+00 0.496E+01 -.150E-03 0.978E-04 0.120E-02 -.552E+02 0.335E+02 -.236E+03 0.606E+02 -.374E+02 0.241E+03 -.544E+01 0.383E+01 -.508E+01 -.305E-03 0.294E-03 -.687E-04 -.330E+02 0.150E+02 -.148E+02 0.393E+02 -.170E+02 0.111E+02 -.633E+01 0.198E+01 0.366E+01 0.264E-03 0.994E-04 0.122E-02 -.552E+02 0.335E+02 -.236E+03 0.606E+02 -.374E+02 0.241E+03 -.544E+01 0.383E+01 -.508E+01 -.305E-03 0.294E-03 -.685E-04 -.330E+02 0.150E+02 -.148E+02 0.393E+02 -.170E+02 0.111E+02 -.633E+01 0.198E+01 0.366E+01 0.265E-03 0.102E-03 0.123E-02 ----------------------------------------------------------------------------------------------- 0.907E+01 0.458E+02 0.903E+02 -.270E-12 0.870E-12 0.301E-11 -.907E+01 -.458E+02 -.906E+02 -.699E-02 0.192E-02 0.323E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08816 -0.10434 15.10307 -0.013579 -0.002402 0.024715 3.51708 4.84595 15.10307 -0.013579 -0.002402 0.024715 6.85248 9.10799 21.20499 0.015796 -0.016471 0.013522 3.24724 4.15769 21.20499 0.015796 -0.016471 0.013522 3.14404 8.11599 18.86968 0.006318 -0.001357 -0.064729 3.86438 1.66347 12.58004 0.006339 -0.053675 0.020601 6.74927 3.16569 18.86968 0.006318 -0.001357 -0.064729 0.25915 6.61376 12.58004 0.006339 -0.053675 0.020601 0.77606 2.34600 18.68466 -0.044418 0.047865 0.059633 6.43327 7.64950 12.38813 -0.063042 0.028024 -0.013548 4.38129 7.29630 18.68466 -0.044418 0.047865 0.059633 2.82804 2.69920 12.38813 -0.063042 0.028024 -0.013548 3.19409 8.72273 20.29583 0.007642 -0.029528 -0.036181 3.85904 0.61521 11.58945 -0.020951 -0.008640 -0.002207 6.79932 3.77244 20.29583 0.007642 -0.029528 -0.036181 0.25381 5.56551 11.58945 -0.020951 -0.008640 -0.002207 3.06989 9.19914 17.91349 -0.003133 -0.019301 0.025122 3.61962 1.02293 13.99334 -0.009846 -0.010089 -0.033521 6.67513 4.24884 17.91349 -0.003133 -0.019301 0.025122 0.01439 5.97322 13.99334 -0.009846 -0.010089 -0.033521 1.96970 7.19783 18.84414 -0.012883 -0.025791 0.017339 5.21132 2.34038 12.69505 0.083785 0.027569 -0.019552 5.57494 2.24753 18.84414 -0.012883 -0.025791 0.017339 1.60608 7.29068 12.69505 0.083785 0.027569 -0.019552 1.36267 0.76021 16.34906 0.028958 0.020692 0.053465 5.39846 8.94716 14.32679 -0.010379 0.039383 0.000910 4.96791 5.71051 16.34906 0.028958 0.020692 0.053465 1.79323 3.99686 14.32679 -0.010379 0.039383 0.000910 2.20297 4.92314 16.90203 -0.003864 -0.073655 -0.008036 4.84623 4.80812 13.64720 0.013703 0.006665 -0.023736 5.80821 -0.02716 16.90203 -0.003864 -0.073655 -0.008036 1.24099 9.75841 13.64720 0.013703 0.006665 -0.023736 0.54340 7.84547 15.78024 0.053475 -0.008283 -0.007425 6.63189 1.92921 14.73623 0.025405 0.015587 0.042901 4.14863 2.89518 15.78024 0.053475 -0.008283 -0.007425 3.02665 6.87950 14.73623 0.025405 0.015587 0.042901 1.13572 0.60594 20.56215 -0.014381 0.005544 -0.021748 1.24562 7.92388 21.92451 0.025907 0.052331 -0.041249 4.74096 5.55624 20.56215 -0.014381 0.005544 -0.021748 4.85085 2.97359 21.92451 0.025907 0.052331 -0.041249 1.59635 5.36947 20.78139 0.092873 0.019836 -0.053461 1.96663 2.71118 22.12082 0.059233 0.044534 -0.025867 5.20159 0.41918 20.78139 0.092873 0.019836 -0.053461 5.57186 7.66148 22.12082 0.059233 0.044534 -0.025867 3.34461 5.14316 23.11224 0.006483 0.031739 0.001114 3.20406 3.16030 19.48033 0.022722 0.001253 -0.075310 6.94985 0.19287 23.11224 0.006483 0.031739 0.001114 6.80930 8.11059 19.48033 0.022722 0.001253 -0.075310 1.08538 1.40438 17.02688 0.001808 -0.002422 0.010961 5.73521 8.43284 13.49815 -0.050360 -0.042033 -0.040994 4.69062 6.35467 17.02688 0.001808 -0.002422 0.010961 2.12997 3.48254 13.49815 -0.050360 -0.042033 -0.040994 2.00093 0.16689 16.79768 -0.044784 0.025294 -0.030580 4.72697 9.64213 14.03727 -0.009238 -0.046381 0.054101 5.60617 5.11719 16.79768 -0.044784 0.025294 -0.030580 1.12174 4.69183 14.03727 -0.009238 -0.046381 0.054101 1.43150 4.50139 16.47385 -0.024447 -0.008514 -0.002756 5.73079 5.26295 13.75591 0.008574 -0.013923 -0.007112 5.03673 9.45168 16.47385 -0.024447 -0.008514 -0.002756 2.12555 0.31265 13.75591 0.008574 -0.013923 -0.007112 1.90107 5.82292 17.12693 -0.060768 0.086228 -0.019230 4.98175 4.01808 13.05927 0.008791 -0.026557 0.026381 5.50631 0.87262 17.12693 -0.060768 0.086228 -0.019230 1.37652 8.96838 13.05927 0.008791 -0.026557 0.026381 1.49516 7.75842 15.51844 -0.053483 0.006033 0.054773 6.07913 2.03500 13.84944 -0.033391 0.016221 -0.033144 5.10040 2.80813 15.51844 -0.053483 0.006033 0.054773 2.47390 6.98529 13.84944 -0.033391 0.016221 -0.033144 0.14495 7.13286 15.16886 0.053590 -0.007174 -0.018152 0.23303 2.46124 14.58046 0.008253 -0.000658 -0.000452 3.75019 2.18256 15.16886 0.053590 -0.007174 -0.018152 3.83827 7.41153 14.58046 0.008253 -0.000658 -0.000452 0.94990 1.21984 19.76423 0.003522 -0.056064 0.052717 1.13392 6.97192 21.67929 -0.010609 -0.004290 0.073922 4.55514 6.17013 19.76423 0.003522 -0.056064 0.052717 4.73915 2.02163 21.67929 -0.010609 -0.004290 0.073922 1.94749 0.08570 20.30822 -0.016987 -0.026620 0.078753 2.05998 8.17766 21.39431 -0.014070 0.003771 -0.017253 5.55273 5.03600 20.30822 -0.016987 -0.026620 0.078753 5.66522 3.22736 21.39431 -0.014070 0.003771 -0.017253 0.81146 4.76583 20.55589 0.013560 0.047410 -0.004651 1.14153 3.00819 22.53867 -0.048937 -0.018684 -0.003209 4.41669 -0.18447 20.55589 0.013560 0.047410 -0.004651 4.74677 7.95849 22.53867 -0.048937 -0.018684 -0.003209 1.73498 5.95654 19.97601 0.062698 0.008629 -0.005680 1.69585 1.92117 21.56804 -0.019281 -0.027934 -0.048712 5.34022 1.00624 19.97601 0.062698 0.008629 -0.005680 5.30109 6.87147 21.56804 -0.019281 -0.027934 -0.048712 2.54248 5.36057 23.62043 0.028955 0.031752 -0.007426 2.43720 3.09355 18.86540 0.013276 0.027679 0.040734 6.14771 0.41028 23.62043 0.028955 0.031752 -0.007426 6.04243 8.04384 18.86540 0.013276 0.027679 0.040734 0.35229 -0.25237 23.72603 -0.021086 -0.054984 -0.001051 0.42825 7.85128 18.99597 -0.047749 -0.008607 0.015306 3.95753 4.69793 23.72603 -0.021086 -0.054984 -0.001051 4.03349 2.90098 18.99597 -0.047749 -0.008607 0.015306 ----------------------------------------------------------------------------------- total drift: -0.003550 0.001545 0.005123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4772514347 eV energy without entropy= -504.4598358548 energy(sigma->0) = -504.46854364 d Force = 0.7361067E-02[ 0.480E-02, 0.992E-02] d Energy = 0.7345358E-02 0.157E-04 d Force =-0.1473637E+02[-0.147E+02,-0.148E+02] d Ewald =-0.1473637E+02 0.542E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007345 1 .order -0.007361 -0.009925 -0.004797 (g-gl).g = 0.301E-01 g.g = 0.285E-01 gl.gl = 0.278E-01 g(Force) = 0.285E-01 g(Stress)= 0.000E+00 ortho = 0.182E-03 gamma = 1.08323 trial = 0.34585 opt step = 0.66940 (harmonic = 0.66940) maximal distance =0.01011685 next E = -504.479511 (d E = -0.00961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4541676E-02 (-0.2226800E+00) number of electron 319.9999988 magnetization augmentation part 24.2830743 magnetization free energy = -0.499284183162E+03 energy without entropy= -0.499267904207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5316131E-02 (-0.4598864E-02) number of electron 319.9999988 magnetization augmentation part 24.2595215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 0.6754 free energy = -0.499289499293E+03 energy without entropy= -0.499268740326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2405427E-02 (-0.4151945E-03) number of electron 319.9999988 magnetization augmentation part 24.3088471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 1.1668 0.2176 free energy = -0.499291904720E+03 energy without entropy= -0.499284276683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4073600E-02 (-0.1529161E-03) number of electron 319.9999988 magnetization augmentation part 24.2799308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 1.9620 0.9721 0.2182 free energy = -0.499287831120E+03 energy without entropy= -0.499270759844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2081851E-03 (-0.2386733E-03) number of electron 319.9999988 magnetization augmentation part 24.2773186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 2.0364 0.9726 0.2189 0.2189 free energy = -0.499288039305E+03 energy without entropy= -0.499270445177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1710773E-03 (-0.1974558E-03) number of electron 319.9999988 magnetization augmentation part 24.2780405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 2.1476 0.9673 0.9673 0.2179 0.1823 free energy = -0.499287868228E+03 energy without entropy= -0.499270299073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1354778E-04 (-0.9898950E-05) number of electron 319.9999988 magnetization augmentation part 24.2791507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 2.3440 1.2018 1.2018 0.7138 0.2178 0.1824 free energy = -0.499287854680E+03 energy without entropy= -0.499270580699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1822675E-05 (-0.1454629E-05) number of electron 319.9999988 magnetization augmentation part 24.2791507 magnetization free energy = -0.499287856503E+03 energy without entropy= -0.499270594568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4910 2 -41.4910 3 -44.5878 4 -44.5878 5 -99.8832 6 -96.0150 7 -99.8832 8 -96.0151 9 -79.6544 10 -75.7229 11 -79.6544 12 -75.7230 13 -79.8724 14 -75.3389 15 -79.8724 16 -75.3388 17 -79.1823 18 -76.1400 19 -79.1823 20 -76.1402 21 -79.6040 22 -75.9553 23 -79.6040 24 -75.9552 25 -78.3747 26 -77.0400 27 -78.3747 28 -77.0400 29 -78.7288 30 -76.5242 31 -78.7288 32 -76.5242 33 -77.4190 34 -77.4148 35 -77.4189 36 -77.4149 37 -80.5451 38 -80.5258 39 -80.5451 40 -80.5258 41 -80.5328 42 -80.8428 43 -80.5328 44 -80.8428 45 -81.7679 46 -79.8571 47 -81.7679 48 -79.8571 49 -42.3173 50 -39.6064 51 -42.3173 52 -39.6064 53 -42.0720 54 -40.1256 55 -42.0720 56 -40.1256 57 -42.4427 58 -39.7640 59 -42.4427 60 -39.7640 61 -42.5486 62 -39.7660 63 -42.5486 64 -39.7660 65 -41.0837 66 -39.6697 67 -41.0837 68 -39.6696 69 -40.2273 70 -41.1839 71 -40.2273 72 -41.1839 73 -43.2521 74 -44.0744 75 -43.2521 76 -44.0744 77 -43.9098 78 -43.7293 79 -43.9098 80 -43.7293 81 -43.4646 82 -44.9490 83 -43.4646 84 -44.9490 85 -43.6281 86 -43.8862 87 -43.6281 88 -43.8862 89 -45.5980 90 -43.2594 91 -45.5980 92 -43.2594 93 -45.4911 94 -43.0650 95 -45.4911 96 -43.0650 E-fermi : -1.8466 XC(G=0): -4.3219 alpha+bet : -3.1374 Fermi energy: -1.8465585791 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3107 2.00000 2 -28.2942 2.00000 3 -26.4381 2.00000 4 -26.4315 2.00000 5 -25.6117 2.00000 6 -25.5758 2.00000 7 -25.3297 2.00000 8 -25.3272 2.00000 9 -25.2355 2.00000 10 -25.0440 2.00000 11 -24.9388 2.00000 12 -24.9281 2.00000 13 -24.5119 2.00000 14 -24.5102 2.00000 15 -24.4510 2.00000 16 -24.4313 2.00000 17 -24.1655 2.00000 18 -24.1463 2.00000 19 -24.1235 2.00000 20 -24.1148 2.00000 21 -23.9596 2.00000 22 -23.8739 2.00000 23 -23.4765 2.00000 24 -23.4631 2.00000 25 -23.1245 2.00000 26 -23.1086 2.00000 27 -22.1594 2.00000 28 -22.1459 2.00000 29 -21.8498 2.00000 30 -21.8439 2.00000 31 -21.5850 2.00000 32 -21.4955 2.00000 33 -21.2186 2.00000 34 -21.1286 2.00000 35 -20.3571 2.00000 36 -20.3230 2.00000 37 -20.2888 2.00000 38 -20.2522 2.00000 39 -20.1252 2.00000 40 -20.0359 2.00000 41 -14.6203 2.00000 42 -14.2955 2.00000 43 -14.2777 2.00000 44 -14.2258 2.00000 45 -13.6225 2.00000 46 -13.4610 2.00000 47 -13.3256 2.00000 48 -13.2664 2.00000 49 -13.1462 2.00000 50 -12.8026 2.00000 51 -12.7628 2.00000 52 -12.6627 2.00000 53 -12.5184 2.00000 54 -12.5132 2.00000 55 -11.8486 2.00000 56 -11.7081 2.00000 57 -11.5970 2.00000 58 -11.4792 2.00000 59 -11.3885 2.00000 60 -11.3455 2.00000 61 -11.3195 2.00000 62 -11.3149 2.00000 63 -11.1962 2.00000 64 -11.0038 2.00000 65 -10.8347 2.00000 66 -10.7958 2.00000 67 -10.6005 2.00000 68 -10.5932 2.00000 69 -10.4745 2.00000 70 -10.3516 2.00000 71 -10.1779 2.00000 72 -10.0736 2.00000 73 -10.0218 2.00000 74 -9.9787 2.00000 75 -9.9466 2.00000 76 -9.9232 2.00000 77 -9.8649 2.00000 78 -9.7370 2.00000 79 -9.6194 2.00000 80 -9.6183 2.00000 81 -9.5938 2.00000 82 -9.4464 2.00000 83 -9.4411 2.00000 84 -9.3607 2.00000 85 -9.1490 2.00000 86 -8.7001 2.00000 87 -8.6565 2.00000 88 -8.5340 2.00000 89 -8.5283 2.00000 90 -8.3851 2.00000 91 -8.3553 2.00000 92 -8.3022 2.00000 93 -8.2488 2.00000 94 -8.1871 2.00000 95 -8.1455 2.00000 96 -8.1447 2.00000 97 -8.0375 2.00000 98 -8.0264 2.00000 99 -7.9357 2.00000 100 -7.8331 2.00000 101 -7.7990 2.00000 102 -7.7396 2.00000 103 -7.7227 2.00000 104 -7.6859 2.00000 105 -7.6701 2.00000 106 -7.6548 2.00000 107 -7.6032 2.00000 108 -7.5675 2.00000 109 -7.5579 2.00000 110 -7.5429 2.00000 111 -7.5099 2.00000 112 -7.4949 2.00000 113 -7.4463 2.00000 114 -7.2557 2.00000 115 -7.0848 2.00000 116 -6.9353 2.00000 117 -6.8243 2.00000 118 -6.7993 2.00000 119 -6.7032 2.00000 120 -6.6857 2.00000 121 -6.6539 2.00000 122 -6.6425 2.00000 123 -6.5232 2.00000 124 -6.4076 2.00000 125 -6.2723 2.00000 126 -6.1280 2.00000 127 -6.0227 2.00000 128 -6.0191 2.00000 129 -5.9203 2.00000 130 -5.9081 2.00000 131 -5.8814 2.00000 132 -5.8065 2.00000 133 -5.5386 2.00000 134 -5.4749 2.00000 135 -5.2477 2.00000 136 -5.2233 2.00000 137 -4.9635 2.00000 138 -4.9142 2.00000 139 -4.8669 2.00000 140 -4.7115 2.00000 141 -4.5569 2.00000 142 -4.4303 2.00000 143 -4.4096 2.00000 144 -4.3154 2.00000 145 -4.2126 2.00000 146 -4.1783 2.00000 147 -3.9391 2.00000 148 -3.9033 2.00000 149 -3.7836 2.00000 150 -3.7775 2.00000 151 -3.6861 2.00000 152 -3.6818 2.00000 153 -3.4528 2.00000 154 -3.3904 2.00000 155 -2.4834 2.00000 156 -2.3942 2.00000 157 -2.2034 2.00000 158 -2.1185 2.00000 159 -1.9197 1.96141 160 -1.8896 1.77651 161 -1.8480 1.03332 162 -0.7649 0.00000 163 -0.0369 0.00000 164 0.0312 0.00000 165 0.7003 0.00000 166 0.9642 0.00000 167 1.3615 0.00000 168 1.5870 0.00000 169 1.6792 0.00000 170 1.7409 0.00000 171 2.0369 0.00000 172 2.1212 0.00000 173 2.4088 0.00000 174 2.4463 0.00000 175 2.6317 0.00000 176 2.6865 0.00000 177 2.7344 0.00000 178 2.8117 0.00000 179 2.9492 0.00000 180 3.0651 0.00000 181 3.0770 0.00000 182 3.1165 0.00000 183 3.1532 0.00000 184 3.3166 0.00000 185 3.3449 0.00000 186 3.4235 0.00000 187 3.5472 0.00000 188 3.6215 0.00000 189 3.6659 0.00000 190 3.7799 0.00000 191 3.7926 0.00000 192 3.9277 0.00000 193 4.0016 0.00000 194 4.1699 0.00000 195 4.2235 0.00000 196 4.2266 0.00000 197 4.2286 0.00000 198 4.3744 0.00000 199 4.4649 0.00000 200 4.5034 0.00000 201 4.5709 0.00000 202 4.7318 0.00000 203 4.8864 0.00000 204 4.8866 0.00000 205 5.0078 0.00000 206 5.0525 0.00000 207 5.1046 0.00000 208 5.1668 0.00000 209 5.2635 0.00000 210 5.3633 0.00000 211 5.3745 0.00000 212 5.3842 0.00000 213 5.4771 0.00000 214 5.5427 0.00000 215 5.5509 0.00000 216 5.6522 0.00000 217 5.6696 0.00000 218 5.6878 0.00000 219 5.7297 0.00000 220 5.8122 0.00000 221 5.8159 0.00000 222 5.8307 0.00000 223 5.9253 0.00000 224 5.9913 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3044 2.00000 2 -28.2961 2.00000 3 -26.4363 2.00000 4 -26.4330 2.00000 5 -25.6032 2.00000 6 -25.5852 2.00000 7 -25.3355 2.00000 8 -25.3329 2.00000 9 -25.1883 2.00000 10 -25.0906 2.00000 11 -24.9489 2.00000 12 -24.9427 2.00000 13 -24.5655 2.00000 14 -24.5541 2.00000 15 -24.4454 2.00000 16 -24.4356 2.00000 17 -24.1777 2.00000 18 -24.1682 2.00000 19 -24.0527 2.00000 20 -24.0389 2.00000 21 -23.9228 2.00000 22 -23.8700 2.00000 23 -23.4767 2.00000 24 -23.4699 2.00000 25 -23.1192 2.00000 26 -23.1110 2.00000 27 -22.1538 2.00000 28 -22.1466 2.00000 29 -21.8714 2.00000 30 -21.8667 2.00000 31 -21.5448 2.00000 32 -21.4984 2.00000 33 -21.1930 2.00000 34 -21.1512 2.00000 35 -20.3381 2.00000 36 -20.3209 2.00000 37 -20.2981 2.00000 38 -20.2801 2.00000 39 -20.0956 2.00000 40 -20.0513 2.00000 41 -14.6069 2.00000 42 -14.4390 2.00000 43 -14.2894 2.00000 44 -14.2821 2.00000 45 -13.6185 2.00000 46 -13.5210 2.00000 47 -13.3149 2.00000 48 -13.2668 2.00000 49 -12.9817 2.00000 50 -12.9797 2.00000 51 -12.8861 2.00000 52 -12.7496 2.00000 53 -12.4544 2.00000 54 -12.3433 2.00000 55 -11.8162 2.00000 56 -11.7874 2.00000 57 -11.4985 2.00000 58 -11.4592 2.00000 59 -11.3462 2.00000 60 -11.3263 2.00000 61 -11.1940 2.00000 62 -11.1907 2.00000 63 -11.0906 2.00000 64 -10.9778 2.00000 65 -10.8152 2.00000 66 -10.7049 2.00000 67 -10.6972 2.00000 68 -10.6261 2.00000 69 -10.4962 2.00000 70 -10.4353 2.00000 71 -10.1556 2.00000 72 -10.0429 2.00000 73 -9.9736 2.00000 74 -9.9682 2.00000 75 -9.9554 2.00000 76 -9.8771 2.00000 77 -9.8072 2.00000 78 -9.8028 2.00000 79 -9.6876 2.00000 80 -9.6374 2.00000 81 -9.5668 2.00000 82 -9.4779 2.00000 83 -9.4156 2.00000 84 -9.3354 2.00000 85 -9.1063 2.00000 86 -8.8217 2.00000 87 -8.6480 2.00000 88 -8.5392 2.00000 89 -8.5207 2.00000 90 -8.4126 2.00000 91 -8.3667 2.00000 92 -8.3334 2.00000 93 -8.2165 2.00000 94 -8.1838 2.00000 95 -8.0961 2.00000 96 -8.0841 2.00000 97 -8.0132 2.00000 98 -8.0089 2.00000 99 -7.9466 2.00000 100 -7.9356 2.00000 101 -7.8506 2.00000 102 -7.8406 2.00000 103 -7.7771 2.00000 104 -7.7315 2.00000 105 -7.7065 2.00000 106 -7.6242 2.00000 107 -7.6145 2.00000 108 -7.5462 2.00000 109 -7.5393 2.00000 110 -7.5179 2.00000 111 -7.4742 2.00000 112 -7.4680 2.00000 113 -7.4470 2.00000 114 -7.3714 2.00000 115 -7.0082 2.00000 116 -6.9710 2.00000 117 -6.7969 2.00000 118 -6.7966 2.00000 119 -6.7084 2.00000 120 -6.6784 2.00000 121 -6.6706 2.00000 122 -6.6443 2.00000 123 -6.4003 2.00000 124 -6.3846 2.00000 125 -6.2214 2.00000 126 -6.1804 2.00000 127 -6.1413 2.00000 128 -6.0552 2.00000 129 -5.9172 2.00000 130 -5.9147 2.00000 131 -5.8904 2.00000 132 -5.8904 2.00000 133 -5.5706 2.00000 134 -5.5177 2.00000 135 -5.2308 2.00000 136 -5.2110 2.00000 137 -4.9691 2.00000 138 -4.9410 2.00000 139 -4.8595 2.00000 140 -4.7905 2.00000 141 -4.5181 2.00000 142 -4.4664 2.00000 143 -4.3481 2.00000 144 -4.2980 2.00000 145 -4.2328 2.00000 146 -4.2268 2.00000 147 -3.9264 2.00000 148 -3.9207 2.00000 149 -3.7766 2.00000 150 -3.7617 2.00000 151 -3.7001 2.00000 152 -3.6920 2.00000 153 -3.4269 2.00000 154 -3.3941 2.00000 155 -2.4532 2.00000 156 -2.4097 2.00000 157 -2.1782 2.00000 158 -2.1368 2.00000 159 -1.9184 1.95779 160 -1.9033 1.89137 161 -1.4976 0.00000 162 -0.7455 0.00000 163 -0.1735 0.00000 164 0.2329 0.00000 165 0.5000 0.00000 166 0.7034 0.00000 167 1.2114 0.00000 168 1.4478 0.00000 169 1.5409 0.00000 170 1.9516 0.00000 171 2.0759 0.00000 172 2.3081 0.00000 173 2.3709 0.00000 174 2.5390 0.00000 175 2.6063 0.00000 176 2.6650 0.00000 177 2.7974 0.00000 178 2.8685 0.00000 179 3.0645 0.00000 180 3.1075 0.00000 181 3.1540 0.00000 182 3.2560 0.00000 183 3.2774 0.00000 184 3.3118 0.00000 185 3.3688 0.00000 186 3.4064 0.00000 187 3.5046 0.00000 188 3.6645 0.00000 189 3.7603 0.00000 190 3.7730 0.00000 191 3.8500 0.00000 192 3.8907 0.00000 193 4.0234 0.00000 194 4.0994 0.00000 195 4.1499 0.00000 196 4.3252 0.00000 197 4.4418 0.00000 198 4.4802 0.00000 199 4.5138 0.00000 200 4.5953 0.00000 201 4.6427 0.00000 202 4.6794 0.00000 203 4.7794 0.00000 204 4.7919 0.00000 205 4.8012 0.00000 206 4.9928 0.00000 207 5.0229 0.00000 208 5.1642 0.00000 209 5.1652 0.00000 210 5.2438 0.00000 211 5.3699 0.00000 212 5.4132 0.00000 213 5.4313 0.00000 214 5.4712 0.00000 215 5.5434 0.00000 216 5.5934 0.00000 217 5.6847 0.00000 218 5.7046 0.00000 219 5.7534 0.00000 220 5.7840 0.00000 221 5.8829 0.00000 222 5.8956 0.00000 223 5.9967 0.00000 224 6.0508 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3025 2.00000 2 -28.3025 2.00000 3 -26.4348 2.00000 4 -26.4348 2.00000 5 -25.5912 2.00000 6 -25.5912 2.00000 7 -25.3598 2.00000 8 -25.3598 2.00000 9 -25.0906 2.00000 10 -25.0906 2.00000 11 -24.9575 2.00000 12 -24.9575 2.00000 13 -24.5107 2.00000 14 -24.5107 2.00000 15 -24.4413 2.00000 16 -24.4412 2.00000 17 -24.1558 2.00000 18 -24.1558 2.00000 19 -24.1187 2.00000 20 -24.1187 2.00000 21 -23.9130 2.00000 22 -23.9130 2.00000 23 -23.4701 2.00000 24 -23.4701 2.00000 25 -23.1171 2.00000 26 -23.1171 2.00000 27 -22.1532 2.00000 28 -22.1532 2.00000 29 -21.8471 2.00000 30 -21.8471 2.00000 31 -21.5390 2.00000 32 -21.5390 2.00000 33 -21.1774 2.00000 34 -21.1774 2.00000 35 -20.3362 2.00000 36 -20.3361 2.00000 37 -20.2707 2.00000 38 -20.2707 2.00000 39 -20.0809 2.00000 40 -20.0808 2.00000 41 -14.4729 2.00000 42 -14.4729 2.00000 43 -14.2857 2.00000 44 -14.2857 2.00000 45 -13.3936 2.00000 46 -13.3936 2.00000 47 -13.3185 2.00000 48 -13.3185 2.00000 49 -13.0622 2.00000 50 -13.0622 2.00000 51 -12.7299 2.00000 52 -12.7299 2.00000 53 -12.5435 2.00000 54 -12.5435 2.00000 55 -11.6881 2.00000 56 -11.6881 2.00000 57 -11.5381 2.00000 58 -11.5381 2.00000 59 -11.4249 2.00000 60 -11.4249 2.00000 61 -11.2555 2.00000 62 -11.2555 2.00000 63 -11.1063 2.00000 64 -11.1063 2.00000 65 -10.7637 2.00000 66 -10.7637 2.00000 67 -10.6395 2.00000 68 -10.6395 2.00000 69 -10.5594 2.00000 70 -10.5594 2.00000 71 -10.0877 2.00000 72 -10.0877 2.00000 73 -10.0071 2.00000 74 -10.0071 2.00000 75 -9.8944 2.00000 76 -9.8944 2.00000 77 -9.6684 2.00000 78 -9.6684 2.00000 79 -9.6133 2.00000 80 -9.6133 2.00000 81 -9.6099 2.00000 82 -9.6099 2.00000 83 -9.4304 2.00000 84 -9.4304 2.00000 85 -8.9603 2.00000 86 -8.9603 2.00000 87 -8.5863 2.00000 88 -8.5863 2.00000 89 -8.4244 2.00000 90 -8.4244 2.00000 91 -8.3155 2.00000 92 -8.3155 2.00000 93 -8.2593 2.00000 94 -8.2593 2.00000 95 -8.1066 2.00000 96 -8.1066 2.00000 97 -8.0156 2.00000 98 -8.0156 2.00000 99 -7.8910 2.00000 100 -7.8910 2.00000 101 -7.7989 2.00000 102 -7.7989 2.00000 103 -7.6512 2.00000 104 -7.6512 2.00000 105 -7.6202 2.00000 106 -7.6202 2.00000 107 -7.5808 2.00000 108 -7.5808 2.00000 109 -7.5518 2.00000 110 -7.5518 2.00000 111 -7.5345 2.00000 112 -7.5345 2.00000 113 -7.3829 2.00000 114 -7.3829 2.00000 115 -7.0552 2.00000 116 -7.0551 2.00000 117 -6.8506 2.00000 118 -6.8506 2.00000 119 -6.7083 2.00000 120 -6.7083 2.00000 121 -6.6287 2.00000 122 -6.6287 2.00000 123 -6.4227 2.00000 124 -6.4227 2.00000 125 -6.1325 2.00000 126 -6.1325 2.00000 127 -6.0734 2.00000 128 -6.0734 2.00000 129 -5.9171 2.00000 130 -5.9171 2.00000 131 -5.8432 2.00000 132 -5.8432 2.00000 133 -5.4990 2.00000 134 -5.4990 2.00000 135 -5.2445 2.00000 136 -5.2445 2.00000 137 -4.9412 2.00000 138 -4.9412 2.00000 139 -4.7667 2.00000 140 -4.7667 2.00000 141 -4.4860 2.00000 142 -4.4860 2.00000 143 -4.3610 2.00000 144 -4.3610 2.00000 145 -4.2293 2.00000 146 -4.2293 2.00000 147 -3.9212 2.00000 148 -3.9211 2.00000 149 -3.7587 2.00000 150 -3.7587 2.00000 151 -3.7088 2.00000 152 -3.7088 2.00000 153 -3.4175 2.00000 154 -3.4175 2.00000 155 -2.4340 2.00000 156 -2.4340 2.00000 157 -2.1604 2.00000 158 -2.1604 2.00000 159 -1.9077 1.91603 160 -1.9076 1.91569 161 -1.4640 0.00000 162 -1.4640 0.00000 163 0.3390 0.00000 164 0.3390 0.00000 165 0.9601 0.00000 166 0.9601 0.00000 167 1.2076 0.00000 168 1.2076 0.00000 169 1.5587 0.00000 170 1.5587 0.00000 171 1.9386 0.00000 172 1.9386 0.00000 173 2.3977 0.00000 174 2.3977 0.00000 175 2.7452 0.00000 176 2.7452 0.00000 177 2.8574 0.00000 178 2.8574 0.00000 179 3.0960 0.00000 180 3.0960 0.00000 181 3.1449 0.00000 182 3.1449 0.00000 183 3.2281 0.00000 184 3.2281 0.00000 185 3.4168 0.00000 186 3.4168 0.00000 187 3.5953 0.00000 188 3.5953 0.00000 189 3.7427 0.00000 190 3.7428 0.00000 191 3.9046 0.00000 192 3.9046 0.00000 193 4.2200 0.00000 194 4.2201 0.00000 195 4.2834 0.00000 196 4.2835 0.00000 197 4.3415 0.00000 198 4.3415 0.00000 199 4.4661 0.00000 200 4.4661 0.00000 201 4.6706 0.00000 202 4.6708 0.00000 203 4.7952 0.00000 204 4.7952 0.00000 205 4.9039 0.00000 206 4.9039 0.00000 207 4.9963 0.00000 208 4.9964 0.00000 209 5.0645 0.00000 210 5.0646 0.00000 211 5.2880 0.00000 212 5.2881 0.00000 213 5.4579 0.00000 214 5.4580 0.00000 215 5.6012 0.00000 216 5.6013 0.00000 217 5.6469 0.00000 218 5.6469 0.00000 219 5.7323 0.00000 220 5.7324 0.00000 221 5.8248 0.00000 222 5.8248 0.00000 223 5.9005 0.00000 224 5.9006 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3011 2.00000 2 -28.2994 2.00000 3 -26.4353 2.00000 4 -26.4340 2.00000 5 -25.5978 2.00000 6 -25.5826 2.00000 7 -25.3738 2.00000 8 -25.3514 2.00000 9 -25.0986 2.00000 10 -25.0843 2.00000 11 -24.9840 2.00000 12 -24.9481 2.00000 13 -24.5675 2.00000 14 -24.5658 2.00000 15 -24.4409 2.00000 16 -24.4401 2.00000 17 -24.1726 2.00000 18 -24.1705 2.00000 19 -24.0650 2.00000 20 -24.0113 2.00000 21 -23.9387 2.00000 22 -23.8653 2.00000 23 -23.4742 2.00000 24 -23.4723 2.00000 25 -23.1221 2.00000 26 -23.1084 2.00000 27 -22.1525 2.00000 28 -22.1484 2.00000 29 -21.8773 2.00000 30 -21.8639 2.00000 31 -21.5376 2.00000 32 -21.4955 2.00000 33 -21.2067 2.00000 34 -21.1441 2.00000 35 -20.3386 2.00000 36 -20.3238 2.00000 37 -20.2941 2.00000 38 -20.2822 2.00000 39 -20.0934 2.00000 40 -20.0520 2.00000 41 -14.5561 2.00000 42 -14.5227 2.00000 43 -14.2905 2.00000 44 -14.2823 2.00000 45 -13.4952 2.00000 46 -13.4355 2.00000 47 -13.3415 2.00000 48 -13.2991 2.00000 49 -13.0696 2.00000 50 -13.0692 2.00000 51 -12.8503 2.00000 52 -12.7682 2.00000 53 -12.5058 2.00000 54 -12.3389 2.00000 55 -11.7083 2.00000 56 -11.6195 2.00000 57 -11.5518 2.00000 58 -11.5234 2.00000 59 -11.4291 2.00000 60 -11.2837 2.00000 61 -11.2346 2.00000 62 -11.1754 2.00000 63 -11.0263 2.00000 64 -11.0163 2.00000 65 -10.8163 2.00000 66 -10.7305 2.00000 67 -10.7082 2.00000 68 -10.6035 2.00000 69 -10.5444 2.00000 70 -10.4720 2.00000 71 -10.0559 2.00000 72 -10.0531 2.00000 73 -9.9889 2.00000 74 -9.9640 2.00000 75 -9.8998 2.00000 76 -9.8980 2.00000 77 -9.8452 2.00000 78 -9.7457 2.00000 79 -9.6850 2.00000 80 -9.6135 2.00000 81 -9.5546 2.00000 82 -9.5327 2.00000 83 -9.4150 2.00000 84 -9.3431 2.00000 85 -9.0281 2.00000 86 -9.0235 2.00000 87 -8.6513 2.00000 88 -8.5362 2.00000 89 -8.4786 2.00000 90 -8.4363 2.00000 91 -8.4038 2.00000 92 -8.3432 2.00000 93 -8.2151 2.00000 94 -8.1683 2.00000 95 -8.1295 2.00000 96 -8.0650 2.00000 97 -8.0137 2.00000 98 -7.9864 2.00000 99 -7.9533 2.00000 100 -7.9017 2.00000 101 -7.8172 2.00000 102 -7.7927 2.00000 103 -7.7029 2.00000 104 -7.7012 2.00000 105 -7.6659 2.00000 106 -7.6449 2.00000 107 -7.5804 2.00000 108 -7.5717 2.00000 109 -7.5420 2.00000 110 -7.5291 2.00000 111 -7.4822 2.00000 112 -7.4626 2.00000 113 -7.4166 2.00000 114 -7.3988 2.00000 115 -7.1031 2.00000 116 -7.0367 2.00000 117 -6.8914 2.00000 118 -6.7970 2.00000 119 -6.7104 2.00000 120 -6.6877 2.00000 121 -6.6415 2.00000 122 -6.5668 2.00000 123 -6.4402 2.00000 124 -6.2797 2.00000 125 -6.2003 2.00000 126 -6.1920 2.00000 127 -6.1524 2.00000 128 -6.1239 2.00000 129 -5.9287 2.00000 130 -5.9137 2.00000 131 -5.8869 2.00000 132 -5.8816 2.00000 133 -5.5970 2.00000 134 -5.4757 2.00000 135 -5.2212 2.00000 136 -5.2060 2.00000 137 -4.9640 2.00000 138 -4.9386 2.00000 139 -4.8335 2.00000 140 -4.8193 2.00000 141 -4.5107 2.00000 142 -4.4666 2.00000 143 -4.3745 2.00000 144 -4.3067 2.00000 145 -4.2239 2.00000 146 -4.2112 2.00000 147 -3.9327 2.00000 148 -3.9102 2.00000 149 -3.7965 2.00000 150 -3.7521 2.00000 151 -3.7220 2.00000 152 -3.6836 2.00000 153 -3.4102 2.00000 154 -3.4011 2.00000 155 -2.4684 2.00000 156 -2.4053 2.00000 157 -2.1764 2.00000 158 -2.1300 2.00000 159 -1.9112 1.93244 160 -1.9078 1.91693 161 -1.1735 0.00000 162 -1.1631 0.00000 163 -0.1998 0.00000 164 -0.0024 0.00000 165 0.7737 0.00000 166 0.9245 0.00000 167 1.2715 0.00000 168 1.6599 0.00000 169 1.7244 0.00000 170 1.7793 0.00000 171 1.9640 0.00000 172 2.0095 0.00000 173 2.4715 0.00000 174 2.5440 0.00000 175 2.5737 0.00000 176 2.7375 0.00000 177 2.8070 0.00000 178 2.8159 0.00000 179 2.9592 0.00000 180 2.9807 0.00000 181 3.2056 0.00000 182 3.2424 0.00000 183 3.2592 0.00000 184 3.3116 0.00000 185 3.3562 0.00000 186 3.3643 0.00000 187 3.5546 0.00000 188 3.5875 0.00000 189 3.6612 0.00000 190 3.7341 0.00000 191 3.8658 0.00000 192 3.8839 0.00000 193 4.0011 0.00000 194 4.1448 0.00000 195 4.2498 0.00000 196 4.3084 0.00000 197 4.3866 0.00000 198 4.4640 0.00000 199 4.4990 0.00000 200 4.5186 0.00000 201 4.7076 0.00000 202 4.7724 0.00000 203 4.8450 0.00000 204 4.8985 0.00000 205 4.9421 0.00000 206 5.0053 0.00000 207 5.0495 0.00000 208 5.0964 0.00000 209 5.2292 0.00000 210 5.2344 0.00000 211 5.3006 0.00000 212 5.4055 0.00000 213 5.4600 0.00000 214 5.4878 0.00000 215 5.5526 0.00000 216 5.5743 0.00000 217 5.6580 0.00000 218 5.6651 0.00000 219 5.7000 0.00000 220 5.7743 0.00000 221 5.7774 0.00000 222 5.8943 0.00000 223 5.9012 0.00000 224 5.9772 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.954 0.000 0.011 -0.008 0.001 0.024 -0.016 0.000 0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.356 0.001 -0.002 -0.008 -0.000 0.001 6.921 -0.001 0.001 10.354 0.000 0.001 10.354 0.001 -0.001 14.571 0.001 -0.001 0.006 0.024 0.001 10.356 0.001 0.001 14.574 0.002 -0.004 -0.016 -0.001 0.001 10.354 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.910 -0.043 -0.002 -0.043 0.026 -0.000 0.005 -0.004 0.009 0.007 -0.009 -0.014 0.016 -0.043 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.026 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.008 0.000 0.011 -0.019 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.003 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.007 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.021 -0.019 -0.000 -0.003 0.002 0.010 0.004 -0.012 0.042 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289366 Edisp (eV): -5.19161 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78443.72111 78473.39039-85053.36727 -239.70116 618.63550 100.40363 Hartree 83215.13679 83422.20083-77496.25332 -92.85189 285.26914 80.78844 E(xc) -1469.62853 -1470.66304 -1472.55260 -0.83848 1.71153 0.15208 Local ************************158219.58289 295.51176 -820.05513 -182.31411 n-local -843.89913 -838.22649 -852.48576 -1.73265 2.81677 0.71655 augment 205.58351 212.49238 217.72826 2.37710 -5.49516 0.21234 Kinetic 6046.91552 6132.81531 6226.99994 37.08964 -81.73867 1.31346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70028 -6.81452 -5.79354 0.02476 0.19566 -0.02868 ------------------------------------------------------------------------------------- Total 3.07906 -3.29859 -3.40275 -0.12092 1.33963 1.24371 in kB 2.65785 -2.84735 -2.93726 -0.10438 1.15637 1.07357 external pressure = -1.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.450E+01 -.307E+01 0.147E+03 -.363E+01 0.301E+01 -.149E+03 -.923E+00 0.377E-01 0.146E+01 0.343E-04 -.186E-03 0.225E-02 0.450E+01 -.307E+01 0.147E+03 -.363E+01 0.301E+01 -.149E+03 -.923E+00 0.377E-01 0.146E+01 -.340E-04 0.136E-03 0.229E-02 0.314E+01 -.380E+01 -.279E+03 -.324E+01 0.312E+01 0.278E+03 0.980E-01 0.659E+00 0.120E+01 0.153E-03 0.529E-05 0.324E-02 0.314E+01 -.380E+01 -.279E+03 -.324E+01 0.312E+01 0.278E+03 0.980E-01 0.659E+00 0.120E+01 0.152E-03 0.130E-04 0.325E-02 -.286E+01 -.111E+02 -.283E+03 0.213E+01 0.130E+02 0.278E+03 0.729E+00 -.157E+01 0.506E+01 -.103E-03 -.127E-02 0.109E-01 0.453E+01 0.839E+01 0.990E+03 -.594E+01 -.106E+02 -.996E+03 0.143E+01 0.225E+01 0.619E+01 -.208E-02 -.116E-02 0.100E-01 -.286E+01 -.111E+02 -.283E+03 0.213E+01 0.130E+02 0.278E+03 0.729E+00 -.157E+01 0.506E+01 -.930E-04 -.122E-02 0.109E-01 0.453E+01 0.839E+01 0.990E+03 -.594E+01 -.106E+02 -.996E+03 0.143E+01 0.225E+01 0.619E+01 -.173E-02 -.116E-02 0.757E-02 -.184E+03 0.109E+03 -.190E+03 0.220E+03 -.130E+03 0.180E+03 -.354E+02 0.213E+02 0.965E+01 -.751E-03 0.128E-02 0.114E-01 0.207E+03 -.167E+03 0.110E+04 -.239E+03 0.197E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 -.223E-03 -.195E-02 0.377E-02 -.184E+03 0.109E+03 -.190E+03 0.220E+03 -.130E+03 0.180E+03 -.354E+02 0.213E+02 0.965E+01 -.755E-03 0.127E-02 0.113E-01 0.207E+03 -.167E+03 0.110E+04 -.239E+03 0.197E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 -.846E-03 -.328E-04 0.356E-02 -.265E+02 -.921E+02 -.831E+03 0.290E+02 0.104E+03 0.864E+03 -.249E+01 -.120E+02 -.326E+02 -.208E-02 0.154E-02 0.103E-01 -.340E+00 0.218E+03 0.127E+04 0.225E+00 -.256E+03 -.131E+04 0.104E+00 0.384E+02 0.377E+02 -.443E-03 0.235E-03 0.123E-02 -.265E+02 -.921E+02 -.831E+03 0.290E+02 0.104E+03 0.864E+03 -.249E+01 -.120E+02 -.326E+02 -.208E-02 0.158E-02 0.103E-01 -.340E+00 0.218E+03 0.127E+04 0.225E+00 -.256E+03 -.131E+04 0.104E+00 0.384E+02 0.377E+02 -.439E-03 0.267E-02 0.340E-02 0.377E+00 -.192E+03 0.733E+02 -.919E+00 0.229E+03 -.106E+03 0.547E+00 -.374E+02 0.330E+02 -.266E-02 -.832E-03 0.730E-02 0.557E+02 0.116E+03 0.499E+03 -.615E+02 -.130E+03 -.469E+03 0.586E+01 0.142E+02 -.301E+02 0.555E-03 -.802E-03 0.970E-02 0.377E+00 -.192E+03 0.733E+02 -.919E+00 0.229E+03 -.106E+03 0.547E+00 -.374E+02 0.330E+02 -.264E-02 -.657E-03 0.734E-02 0.557E+02 0.116E+03 0.499E+03 -.615E+02 -.130E+03 -.469E+03 0.586E+01 0.142E+02 -.301E+02 0.129E-02 0.272E-03 0.814E-02 0.177E+03 0.142E+03 -.244E+03 -.210E+03 -.169E+03 0.238E+03 0.329E+02 0.269E+02 0.532E+01 0.700E-03 0.135E-03 0.137E-01 -.249E+03 -.918E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.182E+02 0.604E+01 0.893E-03 0.915E-03 0.485E-02 0.177E+03 0.142E+03 -.244E+03 -.210E+03 -.169E+03 0.238E+03 0.329E+02 0.269E+02 0.532E+01 0.705E-03 0.132E-03 0.138E-01 -.249E+03 -.918E+02 0.102E+04 0.285E+03 0.110E+03 -.103E+04 -.357E+02 -.182E+02 0.604E+01 0.292E-03 0.201E-03 0.454E-02 -.239E+02 -.236E+02 0.237E+03 0.168E+02 0.245E+02 -.276E+03 0.718E+01 -.920E+00 0.394E+02 -.122E-02 0.226E-02 0.617E-02 0.305E+02 0.365E+02 0.572E+03 -.247E+02 -.467E+02 -.545E+03 -.578E+01 0.102E+02 -.271E+02 0.826E-03 -.175E-02 0.652E-02 -.239E+02 -.236E+02 0.237E+03 0.168E+02 0.245E+02 -.276E+03 0.718E+01 -.920E+00 0.394E+02 -.116E-02 0.262E-02 0.601E-02 0.305E+02 0.365E+02 0.572E+03 -.247E+02 -.467E+02 -.545E+03 -.578E+01 0.102E+02 -.271E+02 0.137E-04 -.564E-04 0.673E-02 -.278E+02 0.356E+02 0.624E+02 0.654E+02 -.544E+02 -.514E+02 -.376E+02 0.187E+02 -.111E+02 -.381E-02 -.407E-03 0.791E-02 0.521E+02 -.575E+02 0.791E+03 -.785E+02 0.696E+02 -.785E+03 0.264E+02 -.121E+02 -.687E+01 -.104E-02 0.141E-02 0.712E-02 -.278E+02 0.356E+02 0.624E+02 0.654E+02 -.544E+02 -.514E+02 -.376E+02 0.187E+02 -.111E+02 -.375E-02 -.758E-03 0.801E-02 0.521E+02 -.575E+02 0.791E+03 -.785E+02 0.696E+02 -.785E+03 0.264E+02 -.121E+02 -.687E+01 -.173E-02 -.944E-03 0.729E-02 0.387E+02 -.201E+02 0.196E+03 -.575E+02 0.374E+02 -.168E+03 0.189E+02 -.174E+02 -.278E+02 0.198E-03 -.210E-02 0.770E-02 -.493E+02 -.966E+01 0.493E+03 0.343E+02 -.609E+01 -.468E+03 0.151E+02 0.157E+02 -.246E+02 0.151E-03 0.510E-03 0.756E-02 0.387E+02 -.201E+02 0.196E+03 -.575E+02 0.374E+02 -.168E+03 0.189E+02 -.174E+02 -.278E+02 0.208E-03 -.188E-02 0.851E-02 -.493E+02 -.966E+01 0.493E+03 0.343E+02 -.609E+01 -.468E+03 0.151E+02 0.157E+02 -.246E+02 -.535E-03 0.833E-03 0.644E-02 0.792E+01 0.134E+01 -.742E+03 -.252E+02 0.372E+00 0.769E+03 0.173E+02 -.164E+01 -.270E+02 -.162E-02 -.222E-02 0.115E-01 0.942E+01 0.143E+01 -.108E+04 -.258E+02 0.185E+02 0.110E+04 0.164E+02 -.199E+02 -.278E+02 0.182E-02 -.675E-03 0.742E-02 0.792E+01 0.134E+01 -.742E+03 -.252E+02 0.372E+00 0.769E+03 0.173E+02 -.164E+01 -.270E+02 -.161E-02 -.219E-02 0.115E-01 0.942E+01 0.143E+01 -.108E+04 -.258E+02 0.185E+02 0.110E+04 0.164E+02 -.199E+02 -.278E+02 0.182E-02 -.668E-03 0.743E-02 0.353E+01 -.296E+01 -.806E+03 0.998E+01 0.520E+01 0.835E+03 -.134E+02 -.220E+01 -.289E+02 0.424E-02 0.903E-03 0.118E-01 -.301E+02 0.147E+02 -.105E+04 0.672E+02 -.589E+01 0.106E+04 -.370E+02 -.875E+01 -.528E+01 -.357E-03 -.257E-03 0.484E-02 0.353E+01 -.296E+01 -.806E+03 0.998E+01 0.520E+01 0.835E+03 -.134E+02 -.220E+01 -.289E+02 0.425E-02 0.875E-03 0.118E-01 -.301E+02 0.147E+02 -.105E+04 0.672E+02 -.589E+01 0.106E+04 -.370E+02 -.875E+01 -.528E+01 -.355E-03 -.261E-03 0.482E-02 -.790E+01 -.435E+02 -.108E+04 0.169E+02 0.561E+02 0.104E+04 -.898E+01 -.126E+02 0.385E+02 0.499E-02 -.218E-02 0.546E-02 0.850E+01 0.365E+00 -.442E+03 -.938E+01 0.536E+01 0.470E+03 0.948E+00 -.576E+01 -.286E+02 -.152E-02 0.438E-02 0.118E-01 -.790E+01 -.435E+02 -.108E+04 0.169E+02 0.561E+02 0.104E+04 -.898E+01 -.126E+02 0.385E+02 0.499E-02 -.219E-02 0.546E-02 0.850E+01 0.365E+00 -.442E+03 -.938E+01 0.536E+01 0.470E+03 0.948E+00 -.576E+01 -.286E+02 -.151E-02 0.434E-02 0.117E-01 0.130E+02 -.468E+02 -.270E+02 -.154E+02 0.523E+02 0.326E+02 0.242E+01 -.557E+01 -.561E+01 -.866E-04 0.166E-03 0.131E-02 0.213E+01 0.176E+02 0.172E+03 -.202E+00 -.208E+02 -.177E+03 -.198E+01 0.313E+01 0.494E+01 -.219E-03 0.123E-03 0.153E-02 0.130E+02 -.468E+02 -.270E+02 -.154E+02 0.523E+02 0.326E+02 0.242E+01 -.557E+01 -.561E+01 -.831E-04 0.194E-03 0.128E-02 0.213E+01 0.176E+02 0.172E+03 -.202E+00 -.208E+02 -.177E+03 -.198E+01 0.313E+01 0.494E+01 -.522E-03 0.530E-03 0.174E-02 -.446E+02 0.343E+02 -.277E+01 0.499E+02 -.393E+02 0.629E+01 -.534E+01 0.500E+01 -.354E+01 0.101E-03 -.503E-04 0.125E-02 0.363E+02 -.209E+02 0.127E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.194E+01 -.114E-03 -.533E-04 0.136E-02 -.446E+02 0.343E+02 -.277E+01 0.499E+02 -.393E+02 0.629E+01 -.534E+01 0.500E+01 -.354E+01 0.114E-03 0.325E-05 0.125E-02 0.363E+02 -.209E+02 0.127E+03 -.411E+02 0.257E+02 -.129E+03 0.477E+01 -.485E+01 0.194E+01 -.144E-03 0.225E-03 0.121E-02 0.605E+02 0.348E+02 0.592E+02 -.670E+02 -.386E+02 -.629E+02 0.643E+01 0.377E+01 0.370E+01 0.218E-03 0.211E-03 0.128E-02 -.377E+02 -.204E+02 0.116E+03 0.442E+02 0.238E+02 -.115E+03 -.640E+01 -.342E+01 -.813E+00 0.170E-03 0.253E-03 0.116E-02 0.605E+02 0.348E+02 0.592E+02 -.670E+02 -.386E+02 -.629E+02 0.643E+01 0.377E+01 0.370E+01 0.230E-03 0.140E-03 0.129E-02 -.377E+02 -.204E+02 0.116E+03 0.442E+02 0.238E+02 -.115E+03 -.640E+01 -.342E+01 -.813E+00 0.320E-04 -.451E-04 0.133E-02 0.270E+02 -.632E+02 -.575E+01 -.295E+02 0.711E+02 0.773E+01 0.243E+01 -.777E+01 -.195E+01 0.195E-04 -.229E-03 0.117E-02 -.127E+02 0.283E+02 0.194E+03 0.136E+02 -.343E+02 -.199E+03 -.928E+00 0.600E+01 0.456E+01 0.116E-04 0.104E-02 0.101E-02 0.270E+02 -.632E+02 -.575E+01 -.295E+02 0.711E+02 0.773E+01 0.243E+01 -.777E+01 -.195E+01 0.287E-04 -.269E-03 0.120E-02 -.127E+02 0.283E+02 0.194E+03 0.136E+02 -.343E+02 -.199E+03 -.928E+00 0.600E+01 0.456E+01 -.152E-03 0.458E-03 0.101E-02 -.667E+02 -.225E+01 0.636E+02 0.742E+02 0.158E+01 -.655E+02 -.751E+01 0.635E+00 0.202E+01 -.445E-03 -.119E-03 0.124E-02 -.225E+01 -.257E+01 0.157E+03 -.670E+00 0.308E+01 -.162E+03 0.288E+01 -.460E+00 0.464E+01 0.594E-03 -.196E-03 0.186E-02 -.667E+02 -.225E+01 0.636E+02 0.742E+02 0.158E+01 -.655E+02 -.751E+01 0.635E+00 0.202E+01 -.418E-03 -.735E-04 0.141E-02 -.225E+01 -.257E+01 0.157E+03 -.670E+00 0.308E+01 -.162E+03 0.288E+01 -.460E+00 0.464E+01 0.278E-03 -.143E-03 0.147E-02 0.328E+02 0.368E+02 0.811E+02 -.355E+02 -.415E+02 -.850E+02 0.275E+01 0.468E+01 0.392E+01 0.144E-03 -.125E-04 0.123E-02 -.606E+02 -.411E+02 0.106E+03 0.673E+02 0.455E+02 -.107E+03 -.673E+01 -.438E+01 0.121E+01 0.191E-03 0.109E-03 0.120E-02 0.328E+02 0.368E+02 0.811E+02 -.355E+02 -.415E+02 -.850E+02 0.275E+01 0.468E+01 0.392E+01 0.109E-03 -.561E-04 0.144E-02 -.606E+02 -.411E+02 0.106E+03 0.673E+02 0.455E+02 -.107E+03 -.673E+01 -.438E+01 0.121E+01 0.184E-03 0.855E-04 0.108E-02 0.437E+01 -.159E+02 -.474E+02 -.557E+01 0.197E+02 0.425E+02 0.122E+01 -.388E+01 0.502E+01 -.212E-03 0.127E-03 0.163E-02 0.163E+02 0.672E+02 -.153E+03 -.172E+02 -.747E+02 0.152E+03 0.921E+00 0.751E+01 0.188E+01 0.262E-03 0.643E-03 0.151E-02 0.437E+01 -.159E+02 -.474E+02 -.557E+01 0.197E+02 0.425E+02 0.122E+01 -.388E+01 0.502E+01 -.212E-03 0.134E-03 0.162E-02 0.163E+02 0.672E+02 -.153E+03 -.172E+02 -.747E+02 0.152E+03 0.921E+00 0.751E+01 0.188E+01 0.262E-03 0.642E-03 0.151E-02 -.500E+02 0.162E+02 -.938E+02 0.562E+02 -.202E+02 0.920E+02 -.617E+01 0.393E+01 0.184E+01 -.112E-04 -.251E-03 0.176E-02 -.492E+02 -.141E+02 -.139E+03 0.551E+02 0.160E+02 0.135E+03 -.588E+01 -.193E+01 0.371E+01 -.472E-03 -.283E-03 0.169E-02 -.500E+02 0.162E+02 -.938E+02 0.562E+02 -.202E+02 0.920E+02 -.617E+01 0.393E+01 0.184E+01 -.102E-04 -.244E-03 0.176E-02 -.492E+02 -.141E+02 -.139E+03 0.551E+02 0.160E+02 0.135E+03 -.588E+01 -.193E+01 0.371E+01 -.472E-03 -.281E-03 0.169E-02 0.388E+02 0.191E+02 -.113E+03 -.441E+02 -.231E+02 0.112E+03 0.527E+01 0.403E+01 0.141E+01 -.153E-03 -.253E-03 0.166E-02 0.697E+02 -.256E+02 -.219E+03 -.768E+02 0.282E+02 0.222E+03 0.705E+01 -.264E+01 -.370E+01 0.282E-03 -.222E-03 0.808E-03 0.388E+02 0.191E+02 -.113E+03 -.441E+02 -.231E+02 0.112E+03 0.527E+01 0.403E+01 0.141E+01 -.152E-03 -.258E-03 0.166E-02 0.697E+02 -.256E+02 -.219E+03 -.768E+02 0.282E+02 0.222E+03 0.705E+01 -.264E+01 -.370E+01 0.282E-03 -.222E-03 0.806E-03 -.279E+01 -.214E+02 -.482E+02 0.389E+01 0.257E+02 0.424E+02 -.106E+01 -.425E+01 0.576E+01 0.295E-03 0.314E-03 0.165E-02 0.838E+01 0.487E+02 -.129E+03 -.103E+02 -.547E+02 0.125E+03 0.185E+01 0.589E+01 0.411E+01 0.404E-04 0.425E-03 0.161E-02 -.279E+01 -.214E+02 -.482E+02 0.389E+01 0.257E+02 0.424E+02 -.106E+01 -.425E+01 0.576E+01 0.295E-03 0.307E-03 0.166E-02 0.838E+01 0.487E+02 -.129E+03 -.103E+02 -.547E+02 0.125E+03 0.185E+01 0.589E+01 0.411E+01 0.407E-04 0.426E-03 0.161E-02 0.707E+02 -.229E+02 -.226E+03 -.776E+02 0.250E+02 0.230E+03 0.695E+01 -.205E+01 -.417E+01 0.467E-03 -.258E-03 0.459E-03 0.373E+02 0.214E+01 -.647E+00 -.436E+02 -.266E+01 -.431E+01 0.630E+01 0.533E+00 0.496E+01 -.140E-03 0.116E-03 0.162E-02 0.707E+02 -.229E+02 -.226E+03 -.776E+02 0.250E+02 0.230E+03 0.695E+01 -.205E+01 -.417E+01 0.467E-03 -.259E-03 0.459E-03 0.373E+02 0.214E+01 -.647E+00 -.436E+02 -.266E+01 -.431E+01 0.630E+01 0.533E+00 0.496E+01 -.138E-03 0.108E-03 0.160E-02 -.547E+02 0.340E+02 -.236E+03 0.600E+02 -.380E+02 0.241E+03 -.538E+01 0.388E+01 -.510E+01 -.371E-03 0.330E-03 -.106E-03 -.329E+02 0.153E+02 -.145E+02 0.392E+02 -.173E+02 0.109E+02 -.631E+01 0.200E+01 0.367E+01 0.204E-03 0.124E-03 0.163E-02 -.547E+02 0.340E+02 -.236E+03 0.600E+02 -.380E+02 0.241E+03 -.538E+01 0.388E+01 -.510E+01 -.371E-03 0.331E-03 -.106E-03 -.329E+02 0.153E+02 -.145E+02 0.392E+02 -.173E+02 0.109E+02 -.631E+01 0.200E+01 0.367E+01 0.204E-03 0.130E-03 0.165E-02 ----------------------------------------------------------------------------------------------- 0.930E+01 0.445E+02 0.907E+02 0.441E-12 0.281E-12 -.906E-13 -.929E+01 -.445E+02 -.911E+02 -.825E-02 0.464E-02 0.430E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08871 -0.10373 15.10217 -0.021337 -0.015553 0.040696 3.51653 4.84656 15.10217 -0.021337 -0.015553 0.040696 6.85573 9.10951 21.20697 0.005253 -0.036594 0.009505 3.25049 4.15921 21.20697 0.005253 -0.036594 0.009505 3.14282 8.11380 18.87208 -0.001453 0.230513 -0.179928 3.86463 1.66262 12.58092 0.016615 0.034734 0.028652 6.74806 3.16350 18.87208 -0.001453 0.230513 -0.179928 0.25940 6.61291 12.58092 0.016615 0.034734 0.028652 0.77546 2.34741 18.68745 -0.009038 0.003333 0.059423 6.43255 7.64870 12.38856 -0.037986 0.004841 -0.006243 4.38070 7.29770 18.68745 -0.009038 0.003333 0.059423 2.82731 2.69840 12.38856 -0.037986 0.004841 -0.006243 3.19250 8.72608 20.29560 0.021739 -0.038718 -0.015576 3.85884 0.61521 11.59085 -0.014804 -0.045932 -0.028208 6.79774 3.77579 20.29560 0.021739 -0.038718 -0.015576 0.25360 5.56551 11.59085 -0.014804 -0.045932 -0.028208 3.06657 9.19776 17.91250 0.005692 -0.132825 0.113259 3.62107 1.02332 13.99434 -0.015614 -0.019615 -0.025314 6.67181 4.24747 17.91250 0.005692 -0.132825 0.113259 0.01584 5.97361 13.99434 -0.015614 -0.019615 -0.025314 1.96956 7.19722 18.84868 -0.056253 -0.080303 0.018071 5.21226 2.34140 12.69502 0.040330 0.005910 -0.023268 5.57480 2.24693 18.84868 -0.056253 -0.080303 0.018071 1.60702 7.29169 12.69502 0.040330 0.005910 -0.023268 1.36170 0.76182 16.34814 0.043996 0.010824 0.084249 5.39925 8.94640 14.32602 -0.019852 0.055207 0.031047 4.96693 5.71211 16.34814 0.043996 0.010824 0.084249 1.79402 3.99610 14.32602 -0.019852 0.055207 0.031047 2.19909 4.92250 16.90305 0.022871 -0.087788 -0.018156 4.84533 4.80701 13.64797 0.015924 -0.032582 -0.058386 5.80433 -0.02780 16.90305 0.022871 -0.087788 -0.018156 1.24009 9.75731 13.64797 0.015924 -0.032582 -0.058386 0.54358 7.84366 15.78125 0.034598 -0.018678 -0.027073 6.63102 1.92995 14.73643 0.015347 -0.022113 0.084667 4.14881 2.89336 15.78125 0.034598 -0.018678 -0.027073 3.02578 6.88025 14.73643 0.015347 -0.022113 0.084667 1.13455 0.60425 20.56279 -0.034363 0.046821 -0.035251 1.24747 7.92215 21.92323 0.033004 0.004397 -0.065129 4.73979 5.55454 20.56279 -0.034363 0.046821 -0.035251 4.85270 2.97185 21.92323 0.033004 0.004397 -0.065129 1.59948 5.36972 20.78359 0.093176 0.037653 -0.056795 1.96608 2.71088 22.11792 0.097691 0.081844 -0.008240 5.20472 0.41942 20.78359 0.093176 0.037653 -0.056795 5.57132 7.66117 22.11792 0.097691 0.081844 -0.008240 3.34947 5.14246 23.11138 0.007305 0.025783 0.016120 3.20311 3.16495 19.48148 0.060188 -0.018018 -0.102365 6.95470 0.19217 23.11138 0.007305 0.025783 0.016120 6.80834 8.11524 19.48148 0.060188 -0.018018 -0.102365 1.08483 1.40507 17.02733 0.001054 -0.007059 -0.001819 5.73528 8.43173 13.49810 -0.044068 -0.049413 -0.061713 4.69007 6.35536 17.02733 0.001054 -0.007059 -0.001819 2.13004 3.48143 13.49810 -0.044068 -0.049413 -0.061713 1.99901 0.16709 16.79789 -0.059151 0.035323 -0.044208 4.72762 9.64177 14.03813 -0.008833 -0.050238 0.047000 5.60424 5.11739 16.79789 -0.059151 0.035323 -0.044208 1.12239 4.69148 14.03813 -0.008833 -0.050238 0.047000 1.42897 4.50074 16.47326 -0.035908 -0.023483 -0.009814 5.72910 5.26166 13.75538 0.025310 -0.000339 -0.000622 5.03420 9.45104 16.47326 -0.035908 -0.023483 -0.009814 2.12386 0.31137 13.75538 0.025310 -0.000339 -0.000622 1.89726 5.82340 17.12036 -0.070588 0.118483 -0.008442 4.98238 4.01497 13.06087 -0.002349 -0.002100 0.047209 5.50250 0.87311 17.12036 -0.070588 0.118483 -0.008442 1.37714 8.96526 13.06087 -0.002349 -0.002100 0.047209 1.49560 7.76012 15.51881 -0.067306 -0.004102 0.052647 6.07926 2.03434 13.85057 -0.046734 0.028854 -0.063711 5.10084 2.80982 15.51881 -0.067306 -0.004102 0.052647 2.47403 6.98464 13.85057 -0.046734 0.028854 -0.063711 0.14438 7.13071 15.16795 0.085951 0.023723 0.006595 0.23256 2.45995 14.58183 0.039002 0.024459 -0.012189 3.74961 2.18041 15.16795 0.085951 0.023723 0.006595 3.83780 7.41024 14.58183 0.039002 0.024459 -0.012189 0.94900 1.21863 19.76462 0.008307 -0.069552 0.065585 1.13773 6.97005 21.67159 -0.011466 0.044733 0.099551 4.55423 6.16893 19.76462 0.008307 -0.069552 0.065585 4.74296 2.01976 21.67159 -0.011466 0.044733 0.099551 1.94649 0.08488 20.30996 0.008876 -0.041738 0.064766 2.06142 8.17919 21.39283 -0.022976 0.003329 -0.004651 5.55172 5.03518 20.30996 0.008876 -0.041738 0.064766 5.66666 3.22890 21.39283 -0.022976 0.003329 -0.004651 0.81353 4.76975 20.55608 -0.000538 0.023182 -0.001023 1.14284 3.01020 22.53673 -0.068416 -0.021017 0.000717 4.41876 -0.18054 20.55608 -0.000538 0.023182 -0.001023 4.74808 7.96049 22.53673 -0.068416 -0.021017 0.000717 1.73987 5.95630 19.97808 0.063528 0.013089 -0.013446 1.69488 1.92270 21.56472 -0.033244 -0.055403 -0.058823 5.34511 1.00601 19.97808 0.063528 0.013089 -0.013446 5.30012 6.87300 21.56472 -0.033244 -0.055403 -0.058823 2.54728 5.36400 23.61745 0.019760 0.036925 -0.007724 2.43591 3.09698 18.86764 0.000469 0.030589 0.035937 6.15252 0.41371 23.61745 0.019760 0.036925 -0.007724 6.04114 8.04728 18.86764 0.000469 0.030589 0.035937 0.35106 -0.25927 23.72672 -0.015873 -0.053335 -0.003972 0.42588 7.85302 18.99524 -0.067835 0.001949 0.036396 3.95630 4.69102 23.72672 -0.015873 -0.053335 -0.003972 4.03111 2.90273 18.99524 -0.067835 0.001949 0.036396 ----------------------------------------------------------------------------------- total drift: -0.004900 0.001365 0.004465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4794661221 eV energy without entropy= -504.4622041874 energy(sigma->0) = -504.47083515 d Force = 0.2229359E-02[-0.292E-04, 0.449E-02] d Energy = 0.2214687E-02 0.147E-04 d Force =-0.1374755E+02[-0.137E+02,-0.138E+02] d Ewald =-0.1374755E+02 0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2152917E-03 (-0.2182029E+00) number of electron 319.9999991 magnetization augmentation part 24.2816332 magnetization free energy = -0.499288069972E+03 energy without entropy= -0.499271110071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3911586E-02 (-0.4281282E-02) number of electron 319.9999991 magnetization augmentation part 24.2771477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.499291981558E+03 energy without entropy= -0.499273977498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5737947E-03 (-0.1119553E-03) number of electron 319.9999991 magnetization augmentation part 24.2964967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 1.0700 0.3664 free energy = -0.499292555353E+03 energy without entropy= -0.499279933660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6550341E-03 (-0.8559799E-04) number of electron 319.9999991 magnetization augmentation part 24.2716423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.0683 0.9825 0.1957 free energy = -0.499291900319E+03 energy without entropy= -0.499272811033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2798585E-03 (-0.5130674E-04) number of electron 319.9999991 magnetization augmentation part 24.2821192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 2.1854 0.9074 0.8356 0.1933 free energy = -0.499291620461E+03 energy without entropy= -0.499274820900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5164629E-04 (-0.9458726E-04) number of electron 319.9999991 magnetization augmentation part 24.2806097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 2.3135 1.0709 1.0709 0.2029 0.1886 free energy = -0.499291672107E+03 energy without entropy= -0.499274572197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5536362E-04 (-0.5292591E-04) number of electron 319.9999991 magnetization augmentation part 24.2803468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 2.3960 1.1746 1.1746 0.7613 0.1944 0.1861 free energy = -0.499291616743E+03 energy without entropy= -0.499274413787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1081582E-05 (-0.1404794E-05) number of electron 319.9999991 magnetization augmentation part 24.2803468 magnetization free energy = -0.499291615662E+03 energy without entropy= -0.499274496004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4972 2 -41.4972 3 -44.5772 4 -44.5772 5 -99.8749 6 -96.0182 7 -99.8749 8 -96.0180 9 -79.6447 10 -75.7203 11 -79.6447 12 -75.7202 13 -79.8584 14 -75.3358 15 -79.8584 16 -75.3359 17 -79.1951 18 -76.1500 19 -79.1951 20 -76.1499 21 -79.5859 22 -75.9556 23 -79.5859 24 -75.9557 25 -78.3835 26 -77.0396 27 -78.3835 28 -77.0397 29 -78.7268 30 -76.5297 31 -78.7268 32 -76.5297 33 -77.4184 34 -77.4168 35 -77.4185 36 -77.4167 37 -80.5475 38 -80.5176 39 -80.5475 40 -80.5176 41 -80.5315 42 -80.8361 43 -80.5315 44 -80.8361 45 -81.7750 46 -79.8541 47 -81.7750 48 -79.8541 49 -42.3290 50 -39.5954 51 -42.3290 52 -39.5955 53 -42.0918 54 -40.1399 55 -42.0918 56 -40.1400 57 -42.4433 58 -39.7784 59 -42.4433 60 -39.7784 61 -42.5203 62 -39.7640 63 -42.5203 64 -39.7640 65 -41.0992 66 -39.6660 67 -41.0992 68 -39.6659 69 -40.2189 70 -41.1894 71 -40.2189 72 -41.1894 73 -43.2668 74 -44.0593 75 -43.2668 76 -44.0593 77 -43.9065 78 -43.7245 79 -43.9065 80 -43.7245 81 -43.4640 82 -44.9326 83 -43.4640 84 -44.9326 85 -43.6263 86 -43.8707 87 -43.6263 88 -43.8707 89 -45.6083 90 -43.2648 91 -45.6083 92 -43.2648 93 -45.4949 94 -43.0788 95 -45.4949 96 -43.0788 E-fermi : -1.8459 XC(G=0): -4.3173 alpha+bet : -3.1374 Fermi energy: -1.8459161239 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3112 2.00000 2 -28.2947 2.00000 3 -26.4469 2.00000 4 -26.4404 2.00000 5 -25.6033 2.00000 6 -25.5650 2.00000 7 -25.3270 2.00000 8 -25.3230 2.00000 9 -25.2372 2.00000 10 -25.0478 2.00000 11 -24.9367 2.00000 12 -24.9259 2.00000 13 -24.5169 2.00000 14 -24.5159 2.00000 15 -24.4453 2.00000 16 -24.4254 2.00000 17 -24.1539 2.00000 18 -24.1475 2.00000 19 -24.1341 2.00000 20 -24.1203 2.00000 21 -23.9542 2.00000 22 -23.8603 2.00000 23 -23.4679 2.00000 24 -23.4545 2.00000 25 -23.1384 2.00000 26 -23.1232 2.00000 27 -22.1612 2.00000 28 -22.1478 2.00000 29 -21.8508 2.00000 30 -21.8450 2.00000 31 -21.5865 2.00000 32 -21.4964 2.00000 33 -21.2247 2.00000 34 -21.1350 2.00000 35 -20.3507 2.00000 36 -20.3168 2.00000 37 -20.2823 2.00000 38 -20.2452 2.00000 39 -20.1332 2.00000 40 -20.0440 2.00000 41 -14.6131 2.00000 42 -14.2999 2.00000 43 -14.2827 2.00000 44 -14.2145 2.00000 45 -13.6225 2.00000 46 -13.4592 2.00000 47 -13.3129 2.00000 48 -13.2539 2.00000 49 -13.1446 2.00000 50 -12.7980 2.00000 51 -12.7614 2.00000 52 -12.6637 2.00000 53 -12.5162 2.00000 54 -12.5157 2.00000 55 -11.8467 2.00000 56 -11.7065 2.00000 57 -11.5935 2.00000 58 -11.4778 2.00000 59 -11.3846 2.00000 60 -11.3429 2.00000 61 -11.3234 2.00000 62 -11.3007 2.00000 63 -11.1834 2.00000 64 -11.0000 2.00000 65 -10.8368 2.00000 66 -10.7952 2.00000 67 -10.6028 2.00000 68 -10.5976 2.00000 69 -10.4753 2.00000 70 -10.3539 2.00000 71 -10.1806 2.00000 72 -10.0716 2.00000 73 -10.0272 2.00000 74 -9.9826 2.00000 75 -9.9505 2.00000 76 -9.9233 2.00000 77 -9.8632 2.00000 78 -9.7429 2.00000 79 -9.6236 2.00000 80 -9.6178 2.00000 81 -9.5941 2.00000 82 -9.4487 2.00000 83 -9.4482 2.00000 84 -9.3657 2.00000 85 -9.1543 2.00000 86 -8.7000 2.00000 87 -8.6615 2.00000 88 -8.5352 2.00000 89 -8.5315 2.00000 90 -8.3853 2.00000 91 -8.3509 2.00000 92 -8.3001 2.00000 93 -8.2468 2.00000 94 -8.1861 2.00000 95 -8.1444 2.00000 96 -8.1440 2.00000 97 -8.0379 2.00000 98 -8.0249 2.00000 99 -7.9345 2.00000 100 -7.8310 2.00000 101 -7.7961 2.00000 102 -7.7370 2.00000 103 -7.7218 2.00000 104 -7.6837 2.00000 105 -7.6678 2.00000 106 -7.6524 2.00000 107 -7.6012 2.00000 108 -7.5609 2.00000 109 -7.5526 2.00000 110 -7.5384 2.00000 111 -7.5090 2.00000 112 -7.4926 2.00000 113 -7.4483 2.00000 114 -7.2586 2.00000 115 -7.0844 2.00000 116 -6.9348 2.00000 117 -6.8194 2.00000 118 -6.7984 2.00000 119 -6.7006 2.00000 120 -6.6875 2.00000 121 -6.6536 2.00000 122 -6.6392 2.00000 123 -6.5274 2.00000 124 -6.4056 2.00000 125 -6.2712 2.00000 126 -6.1198 2.00000 127 -6.0204 2.00000 128 -6.0116 2.00000 129 -5.9220 2.00000 130 -5.9085 2.00000 131 -5.8818 2.00000 132 -5.8054 2.00000 133 -5.5383 2.00000 134 -5.4740 2.00000 135 -5.2546 2.00000 136 -5.2298 2.00000 137 -4.9634 2.00000 138 -4.9148 2.00000 139 -4.8695 2.00000 140 -4.7137 2.00000 141 -4.5592 2.00000 142 -4.4317 2.00000 143 -4.4104 2.00000 144 -4.3165 2.00000 145 -4.2131 2.00000 146 -4.1796 2.00000 147 -3.9366 2.00000 148 -3.9007 2.00000 149 -3.7829 2.00000 150 -3.7766 2.00000 151 -3.6872 2.00000 152 -3.6820 2.00000 153 -3.4569 2.00000 154 -3.3952 2.00000 155 -2.4861 2.00000 156 -2.3968 2.00000 157 -2.2037 2.00000 158 -2.1187 2.00000 159 -1.9194 1.96244 160 -1.8891 1.77789 161 -1.8468 1.01920 162 -0.7633 0.00000 163 -0.0327 0.00000 164 0.0301 0.00000 165 0.6954 0.00000 166 0.9652 0.00000 167 1.3644 0.00000 168 1.5844 0.00000 169 1.6810 0.00000 170 1.7459 0.00000 171 2.0470 0.00000 172 2.1224 0.00000 173 2.4135 0.00000 174 2.4513 0.00000 175 2.6369 0.00000 176 2.6919 0.00000 177 2.7397 0.00000 178 2.8152 0.00000 179 2.9606 0.00000 180 3.0819 0.00000 181 3.0820 0.00000 182 3.1285 0.00000 183 3.1574 0.00000 184 3.3300 0.00000 185 3.3425 0.00000 186 3.4372 0.00000 187 3.5529 0.00000 188 3.6243 0.00000 189 3.6662 0.00000 190 3.7845 0.00000 191 3.7939 0.00000 192 3.9371 0.00000 193 4.0030 0.00000 194 4.1742 0.00000 195 4.2267 0.00000 196 4.2291 0.00000 197 4.2305 0.00000 198 4.3764 0.00000 199 4.4670 0.00000 200 4.5078 0.00000 201 4.5756 0.00000 202 4.7358 0.00000 203 4.8897 0.00000 204 4.9007 0.00000 205 5.0101 0.00000 206 5.0503 0.00000 207 5.1074 0.00000 208 5.1753 0.00000 209 5.2741 0.00000 210 5.3635 0.00000 211 5.3756 0.00000 212 5.3885 0.00000 213 5.4803 0.00000 214 5.5414 0.00000 215 5.5557 0.00000 216 5.6544 0.00000 217 5.6792 0.00000 218 5.6926 0.00000 219 5.7379 0.00000 220 5.8135 0.00000 221 5.8217 0.00000 222 5.8359 0.00000 223 5.9285 0.00000 224 5.9928 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3049 2.00000 2 -28.2966 2.00000 3 -26.4451 2.00000 4 -26.4419 2.00000 5 -25.5942 2.00000 6 -25.5750 2.00000 7 -25.3324 2.00000 8 -25.3291 2.00000 9 -25.1904 2.00000 10 -25.0936 2.00000 11 -24.9467 2.00000 12 -24.9403 2.00000 13 -24.5660 2.00000 14 -24.5569 2.00000 15 -24.4396 2.00000 16 -24.4296 2.00000 17 -24.1904 2.00000 18 -24.1818 2.00000 19 -24.0478 2.00000 20 -24.0316 2.00000 21 -23.9154 2.00000 22 -23.8583 2.00000 23 -23.4680 2.00000 24 -23.4612 2.00000 25 -23.1332 2.00000 26 -23.1254 2.00000 27 -22.1557 2.00000 28 -22.1484 2.00000 29 -21.8723 2.00000 30 -21.8677 2.00000 31 -21.5464 2.00000 32 -21.4997 2.00000 33 -21.1991 2.00000 34 -21.1575 2.00000 35 -20.3310 2.00000 36 -20.3141 2.00000 37 -20.2925 2.00000 38 -20.2739 2.00000 39 -20.1032 2.00000 40 -20.0590 2.00000 41 -14.5986 2.00000 42 -14.4290 2.00000 43 -14.2942 2.00000 44 -14.2870 2.00000 45 -13.6169 2.00000 46 -13.5193 2.00000 47 -13.3029 2.00000 48 -13.2547 2.00000 49 -12.9790 2.00000 50 -12.9760 2.00000 51 -12.8870 2.00000 52 -12.7498 2.00000 53 -12.4524 2.00000 54 -12.3408 2.00000 55 -11.8136 2.00000 56 -11.7846 2.00000 57 -11.5027 2.00000 58 -11.4628 2.00000 59 -11.3366 2.00000 60 -11.3134 2.00000 61 -11.1920 2.00000 62 -11.1881 2.00000 63 -11.0852 2.00000 64 -10.9727 2.00000 65 -10.8193 2.00000 66 -10.7083 2.00000 67 -10.6985 2.00000 68 -10.6278 2.00000 69 -10.4970 2.00000 70 -10.4361 2.00000 71 -10.1544 2.00000 72 -10.0409 2.00000 73 -9.9779 2.00000 74 -9.9721 2.00000 75 -9.9590 2.00000 76 -9.8787 2.00000 77 -9.8064 2.00000 78 -9.8018 2.00000 79 -9.6942 2.00000 80 -9.6423 2.00000 81 -9.5681 2.00000 82 -9.4794 2.00000 83 -9.4219 2.00000 84 -9.3401 2.00000 85 -9.1116 2.00000 86 -8.8263 2.00000 87 -8.6501 2.00000 88 -8.5440 2.00000 89 -8.5211 2.00000 90 -8.4119 2.00000 91 -8.3637 2.00000 92 -8.3286 2.00000 93 -8.2130 2.00000 94 -8.1822 2.00000 95 -8.0956 2.00000 96 -8.0832 2.00000 97 -8.0122 2.00000 98 -8.0060 2.00000 99 -7.9448 2.00000 100 -7.9333 2.00000 101 -7.8488 2.00000 102 -7.8371 2.00000 103 -7.7758 2.00000 104 -7.7287 2.00000 105 -7.7068 2.00000 106 -7.6221 2.00000 107 -7.6113 2.00000 108 -7.5456 2.00000 109 -7.5379 2.00000 110 -7.5171 2.00000 111 -7.4693 2.00000 112 -7.4662 2.00000 113 -7.4449 2.00000 114 -7.3728 2.00000 115 -7.0079 2.00000 116 -6.9708 2.00000 117 -6.7969 2.00000 118 -6.7949 2.00000 119 -6.7066 2.00000 120 -6.6751 2.00000 121 -6.6675 2.00000 122 -6.6424 2.00000 123 -6.4039 2.00000 124 -6.3852 2.00000 125 -6.2198 2.00000 126 -6.1692 2.00000 127 -6.1302 2.00000 128 -6.0558 2.00000 129 -5.9175 2.00000 130 -5.9155 2.00000 131 -5.8920 2.00000 132 -5.8917 2.00000 133 -5.5699 2.00000 134 -5.5169 2.00000 135 -5.2373 2.00000 136 -5.2175 2.00000 137 -4.9692 2.00000 138 -4.9416 2.00000 139 -4.8621 2.00000 140 -4.7926 2.00000 141 -4.5205 2.00000 142 -4.4685 2.00000 143 -4.3486 2.00000 144 -4.2985 2.00000 145 -4.2337 2.00000 146 -4.2270 2.00000 147 -3.9236 2.00000 148 -3.9181 2.00000 149 -3.7756 2.00000 150 -3.7605 2.00000 151 -3.7020 2.00000 152 -3.6933 2.00000 153 -3.4310 2.00000 154 -3.3986 2.00000 155 -2.4559 2.00000 156 -2.4123 2.00000 157 -2.1785 2.00000 158 -2.1371 2.00000 159 -1.9181 1.95875 160 -1.9028 1.89267 161 -1.4970 0.00000 162 -0.7461 0.00000 163 -0.1725 0.00000 164 0.2340 0.00000 165 0.4986 0.00000 166 0.7083 0.00000 167 1.2104 0.00000 168 1.4552 0.00000 169 1.5427 0.00000 170 1.9503 0.00000 171 2.0844 0.00000 172 2.3091 0.00000 173 2.3758 0.00000 174 2.5446 0.00000 175 2.6154 0.00000 176 2.6754 0.00000 177 2.8037 0.00000 178 2.8705 0.00000 179 3.0669 0.00000 180 3.1170 0.00000 181 3.1575 0.00000 182 3.2604 0.00000 183 3.2880 0.00000 184 3.3200 0.00000 185 3.3800 0.00000 186 3.4107 0.00000 187 3.5174 0.00000 188 3.6684 0.00000 189 3.7650 0.00000 190 3.7776 0.00000 191 3.8552 0.00000 192 3.8949 0.00000 193 4.0256 0.00000 194 4.1030 0.00000 195 4.1535 0.00000 196 4.3254 0.00000 197 4.4451 0.00000 198 4.4825 0.00000 199 4.5175 0.00000 200 4.5965 0.00000 201 4.6486 0.00000 202 4.6832 0.00000 203 4.7847 0.00000 204 4.7951 0.00000 205 4.8027 0.00000 206 4.9971 0.00000 207 5.0290 0.00000 208 5.1684 0.00000 209 5.1695 0.00000 210 5.2488 0.00000 211 5.3746 0.00000 212 5.4139 0.00000 213 5.4359 0.00000 214 5.4736 0.00000 215 5.5544 0.00000 216 5.5978 0.00000 217 5.6890 0.00000 218 5.7108 0.00000 219 5.7610 0.00000 220 5.7898 0.00000 221 5.8884 0.00000 222 5.9021 0.00000 223 6.0031 0.00000 224 6.0553 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3030 2.00000 2 -28.3029 2.00000 3 -26.4436 2.00000 4 -26.4436 2.00000 5 -25.5814 2.00000 6 -25.5814 2.00000 7 -25.3580 2.00000 8 -25.3580 2.00000 9 -25.0918 2.00000 10 -25.0918 2.00000 11 -24.9552 2.00000 12 -24.9552 2.00000 13 -24.5163 2.00000 14 -24.5163 2.00000 15 -24.4354 2.00000 16 -24.4353 2.00000 17 -24.1510 2.00000 18 -24.1510 2.00000 19 -24.1273 2.00000 20 -24.1273 2.00000 21 -23.9027 2.00000 22 -23.9027 2.00000 23 -23.4615 2.00000 24 -23.4615 2.00000 25 -23.1313 2.00000 26 -23.1313 2.00000 27 -22.1550 2.00000 28 -22.1550 2.00000 29 -21.8482 2.00000 30 -21.8481 2.00000 31 -21.5402 2.00000 32 -21.5402 2.00000 33 -21.1837 2.00000 34 -21.1837 2.00000 35 -20.3297 2.00000 36 -20.3296 2.00000 37 -20.2640 2.00000 38 -20.2640 2.00000 39 -20.0890 2.00000 40 -20.0890 2.00000 41 -14.4648 2.00000 42 -14.4648 2.00000 43 -14.2905 2.00000 44 -14.2905 2.00000 45 -13.3859 2.00000 46 -13.3859 2.00000 47 -13.3136 2.00000 48 -13.3136 2.00000 49 -13.0582 2.00000 50 -13.0582 2.00000 51 -12.7283 2.00000 52 -12.7283 2.00000 53 -12.5435 2.00000 54 -12.5435 2.00000 55 -11.6871 2.00000 56 -11.6871 2.00000 57 -11.5383 2.00000 58 -11.5383 2.00000 59 -11.4148 2.00000 60 -11.4148 2.00000 61 -11.2552 2.00000 62 -11.2552 2.00000 63 -11.0961 2.00000 64 -11.0961 2.00000 65 -10.7678 2.00000 66 -10.7678 2.00000 67 -10.6396 2.00000 68 -10.6396 2.00000 69 -10.5624 2.00000 70 -10.5624 2.00000 71 -10.0877 2.00000 72 -10.0877 2.00000 73 -10.0112 2.00000 74 -10.0111 2.00000 75 -9.8961 2.00000 76 -9.8961 2.00000 77 -9.6700 2.00000 78 -9.6700 2.00000 79 -9.6188 2.00000 80 -9.6188 2.00000 81 -9.6088 2.00000 82 -9.6088 2.00000 83 -9.4361 2.00000 84 -9.4361 2.00000 85 -8.9652 2.00000 86 -8.9652 2.00000 87 -8.5901 2.00000 88 -8.5901 2.00000 89 -8.4226 2.00000 90 -8.4226 2.00000 91 -8.3123 2.00000 92 -8.3123 2.00000 93 -8.2559 2.00000 94 -8.2559 2.00000 95 -8.1071 2.00000 96 -8.1071 2.00000 97 -8.0157 2.00000 98 -8.0156 2.00000 99 -7.8894 2.00000 100 -7.8894 2.00000 101 -7.7981 2.00000 102 -7.7981 2.00000 103 -7.6476 2.00000 104 -7.6476 2.00000 105 -7.6159 2.00000 106 -7.6159 2.00000 107 -7.5810 2.00000 108 -7.5809 2.00000 109 -7.5481 2.00000 110 -7.5481 2.00000 111 -7.5299 2.00000 112 -7.5299 2.00000 113 -7.3855 2.00000 114 -7.3855 2.00000 115 -7.0544 2.00000 116 -7.0544 2.00000 117 -6.8508 2.00000 118 -6.8508 2.00000 119 -6.7041 2.00000 120 -6.7041 2.00000 121 -6.6288 2.00000 122 -6.6288 2.00000 123 -6.4226 2.00000 124 -6.4226 2.00000 125 -6.1305 2.00000 126 -6.1305 2.00000 127 -6.0661 2.00000 128 -6.0661 2.00000 129 -5.9182 2.00000 130 -5.9182 2.00000 131 -5.8427 2.00000 132 -5.8427 2.00000 133 -5.4980 2.00000 134 -5.4980 2.00000 135 -5.2510 2.00000 136 -5.2510 2.00000 137 -4.9423 2.00000 138 -4.9422 2.00000 139 -4.7689 2.00000 140 -4.7689 2.00000 141 -4.4876 2.00000 142 -4.4876 2.00000 143 -4.3623 2.00000 144 -4.3623 2.00000 145 -4.2300 2.00000 146 -4.2300 2.00000 147 -3.9185 2.00000 148 -3.9184 2.00000 149 -3.7568 2.00000 150 -3.7567 2.00000 151 -3.7110 2.00000 152 -3.7109 2.00000 153 -3.4217 2.00000 154 -3.4217 2.00000 155 -2.4367 2.00000 156 -2.4366 2.00000 157 -2.1606 2.00000 158 -2.1605 2.00000 159 -1.9073 1.91749 160 -1.9073 1.91727 161 -1.4630 0.00000 162 -1.4630 0.00000 163 0.3409 0.00000 164 0.3409 0.00000 165 0.9630 0.00000 166 0.9630 0.00000 167 1.2054 0.00000 168 1.2054 0.00000 169 1.5619 0.00000 170 1.5619 0.00000 171 1.9379 0.00000 172 1.9379 0.00000 173 2.3992 0.00000 174 2.3992 0.00000 175 2.7548 0.00000 176 2.7548 0.00000 177 2.8672 0.00000 178 2.8672 0.00000 179 3.1086 0.00000 180 3.1086 0.00000 181 3.1503 0.00000 182 3.1503 0.00000 183 3.2379 0.00000 184 3.2379 0.00000 185 3.4280 0.00000 186 3.4280 0.00000 187 3.6016 0.00000 188 3.6016 0.00000 189 3.7462 0.00000 190 3.7462 0.00000 191 3.9098 0.00000 192 3.9098 0.00000 193 4.2227 0.00000 194 4.2227 0.00000 195 4.2811 0.00000 196 4.2811 0.00000 197 4.3448 0.00000 198 4.3449 0.00000 199 4.4699 0.00000 200 4.4699 0.00000 201 4.6725 0.00000 202 4.6727 0.00000 203 4.7957 0.00000 204 4.7958 0.00000 205 4.9075 0.00000 206 4.9075 0.00000 207 4.9994 0.00000 208 4.9994 0.00000 209 5.0638 0.00000 210 5.0638 0.00000 211 5.2934 0.00000 212 5.2935 0.00000 213 5.4653 0.00000 214 5.4654 0.00000 215 5.6080 0.00000 216 5.6081 0.00000 217 5.6522 0.00000 218 5.6523 0.00000 219 5.7378 0.00000 220 5.7378 0.00000 221 5.8334 0.00000 222 5.8334 0.00000 223 5.9049 0.00000 224 5.9050 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3016 2.00000 2 -28.2999 2.00000 3 -26.4441 2.00000 4 -26.4429 2.00000 5 -25.5887 2.00000 6 -25.5716 2.00000 7 -25.3711 2.00000 8 -25.3511 2.00000 9 -25.0965 2.00000 10 -25.0873 2.00000 11 -24.9840 2.00000 12 -24.9447 2.00000 13 -24.5685 2.00000 14 -24.5676 2.00000 15 -24.4350 2.00000 16 -24.4342 2.00000 17 -24.1863 2.00000 18 -24.1844 2.00000 19 -24.0597 2.00000 20 -24.0041 2.00000 21 -23.9298 2.00000 22 -23.8546 2.00000 23 -23.4654 2.00000 24 -23.4636 2.00000 25 -23.1361 2.00000 26 -23.1228 2.00000 27 -22.1544 2.00000 28 -22.1502 2.00000 29 -21.8781 2.00000 30 -21.8650 2.00000 31 -21.5391 2.00000 32 -21.4965 2.00000 33 -21.2130 2.00000 34 -21.1505 2.00000 35 -20.3311 2.00000 36 -20.3174 2.00000 37 -20.2893 2.00000 38 -20.2752 2.00000 39 -20.1015 2.00000 40 -20.0592 2.00000 41 -14.5494 2.00000 42 -14.5117 2.00000 43 -14.2954 2.00000 44 -14.2870 2.00000 45 -13.4982 2.00000 46 -13.4260 2.00000 47 -13.3299 2.00000 48 -13.2902 2.00000 49 -13.0674 2.00000 50 -13.0643 2.00000 51 -12.8521 2.00000 52 -12.7676 2.00000 53 -12.5048 2.00000 54 -12.3340 2.00000 55 -11.7067 2.00000 56 -11.6218 2.00000 57 -11.5524 2.00000 58 -11.5270 2.00000 59 -11.4185 2.00000 60 -11.2686 2.00000 61 -11.2338 2.00000 62 -11.1716 2.00000 63 -11.0170 2.00000 64 -11.0151 2.00000 65 -10.8206 2.00000 66 -10.7318 2.00000 67 -10.7128 2.00000 68 -10.6061 2.00000 69 -10.5439 2.00000 70 -10.4725 2.00000 71 -10.0547 2.00000 72 -10.0539 2.00000 73 -9.9924 2.00000 74 -9.9679 2.00000 75 -9.9028 2.00000 76 -9.8994 2.00000 77 -9.8453 2.00000 78 -9.7458 2.00000 79 -9.6915 2.00000 80 -9.6127 2.00000 81 -9.5609 2.00000 82 -9.5336 2.00000 83 -9.4205 2.00000 84 -9.3474 2.00000 85 -9.0333 2.00000 86 -9.0284 2.00000 87 -8.6569 2.00000 88 -8.5347 2.00000 89 -8.4821 2.00000 90 -8.4329 2.00000 91 -8.3996 2.00000 92 -8.3399 2.00000 93 -8.2122 2.00000 94 -8.1645 2.00000 95 -8.1284 2.00000 96 -8.0651 2.00000 97 -8.0144 2.00000 98 -7.9847 2.00000 99 -7.9503 2.00000 100 -7.9004 2.00000 101 -7.8150 2.00000 102 -7.7918 2.00000 103 -7.6997 2.00000 104 -7.6980 2.00000 105 -7.6639 2.00000 106 -7.6432 2.00000 107 -7.5814 2.00000 108 -7.5709 2.00000 109 -7.5387 2.00000 110 -7.5274 2.00000 111 -7.4788 2.00000 112 -7.4575 2.00000 113 -7.4172 2.00000 114 -7.4004 2.00000 115 -7.1030 2.00000 116 -7.0360 2.00000 117 -6.8928 2.00000 118 -6.7954 2.00000 119 -6.7067 2.00000 120 -6.6832 2.00000 121 -6.6388 2.00000 122 -6.5694 2.00000 123 -6.4394 2.00000 124 -6.2807 2.00000 125 -6.1972 2.00000 126 -6.1811 2.00000 127 -6.1523 2.00000 128 -6.1153 2.00000 129 -5.9298 2.00000 130 -5.9151 2.00000 131 -5.8881 2.00000 132 -5.8820 2.00000 133 -5.5959 2.00000 134 -5.4759 2.00000 135 -5.2262 2.00000 136 -5.2134 2.00000 137 -4.9651 2.00000 138 -4.9384 2.00000 139 -4.8353 2.00000 140 -4.8222 2.00000 141 -4.5133 2.00000 142 -4.4689 2.00000 143 -4.3744 2.00000 144 -4.3063 2.00000 145 -4.2243 2.00000 146 -4.2129 2.00000 147 -3.9305 2.00000 148 -3.9071 2.00000 149 -3.7951 2.00000 150 -3.7504 2.00000 151 -3.7242 2.00000 152 -3.6855 2.00000 153 -3.4144 2.00000 154 -3.4052 2.00000 155 -2.4710 2.00000 156 -2.4080 2.00000 157 -2.1769 2.00000 158 -2.1302 2.00000 159 -1.9108 1.93366 160 -1.9074 1.91777 161 -1.1738 0.00000 162 -1.1624 0.00000 163 -0.1997 0.00000 164 -0.0031 0.00000 165 0.7777 0.00000 166 0.9315 0.00000 167 1.2722 0.00000 168 1.6599 0.00000 169 1.7266 0.00000 170 1.7830 0.00000 171 1.9698 0.00000 172 2.0142 0.00000 173 2.4722 0.00000 174 2.5499 0.00000 175 2.5759 0.00000 176 2.7432 0.00000 177 2.8149 0.00000 178 2.8174 0.00000 179 2.9616 0.00000 180 2.9856 0.00000 181 3.2081 0.00000 182 3.2500 0.00000 183 3.2628 0.00000 184 3.3218 0.00000 185 3.3705 0.00000 186 3.3817 0.00000 187 3.5606 0.00000 188 3.5922 0.00000 189 3.6677 0.00000 190 3.7413 0.00000 191 3.8669 0.00000 192 3.8863 0.00000 193 4.0073 0.00000 194 4.1519 0.00000 195 4.2555 0.00000 196 4.3126 0.00000 197 4.3938 0.00000 198 4.4695 0.00000 199 4.5041 0.00000 200 4.5218 0.00000 201 4.7098 0.00000 202 4.7773 0.00000 203 4.8438 0.00000 204 4.9046 0.00000 205 4.9431 0.00000 206 5.0107 0.00000 207 5.0511 0.00000 208 5.1001 0.00000 209 5.2346 0.00000 210 5.2377 0.00000 211 5.3031 0.00000 212 5.4113 0.00000 213 5.4651 0.00000 214 5.4909 0.00000 215 5.5541 0.00000 216 5.5784 0.00000 217 5.6630 0.00000 218 5.6709 0.00000 219 5.7045 0.00000 220 5.7771 0.00000 221 5.7829 0.00000 222 5.9012 0.00000 223 5.9073 0.00000 224 5.9795 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.011 -0.008 0.001 0.024 -0.016 0.000 0.000 6.921 0.001 -0.000 10.354 0.001 -0.001 0.002 0.011 0.001 6.922 0.001 0.001 10.355 0.001 -0.002 -0.008 -0.000 0.001 6.921 -0.001 0.001 10.353 0.000 0.001 10.354 0.001 -0.001 14.571 0.001 -0.001 0.006 0.024 0.001 10.355 0.001 0.001 14.574 0.002 -0.004 -0.016 -0.001 0.001 10.353 -0.001 0.002 14.570 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.909 -0.042 -0.002 -0.043 0.025 -0.000 0.005 -0.004 0.009 0.007 -0.009 -0.014 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.100 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.025 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.003 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.007 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.009 -0.014 0.001 -0.000 0.021 -0.020 -0.000 -0.003 0.002 0.010 0.004 -0.012 0.042 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289360 Edisp (eV): -5.19461 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78456.20480 78492.96785-85068.45392 -243.47847 611.27376 99.81727 Hartree 83229.93684 83439.69421-77511.67242 -94.60199 282.28401 80.19968 E(xc) -1469.68870 -1470.69224 -1472.59844 -0.85064 1.70100 0.15279 Local ************************158250.02986 300.62999 -810.63213 -181.03282 n-local -844.06932 -838.18695 -852.46642 -1.73681 2.73217 0.72728 augment 205.58938 212.46717 217.75854 2.39063 -5.46263 0.19955 Kinetic 6047.40514 6132.43605 6227.48857 37.36231 -81.10519 1.11036 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70198 -6.81047 -5.78861 0.02392 0.19554 -0.02927 ------------------------------------------------------------------------------------- Total 3.10732 -3.29672 -2.96421 -0.26105 0.98653 1.14484 in kB 2.68225 -2.84573 -2.55871 -0.22534 0.85158 0.98823 external pressure = -0.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.443E+01 -.304E+01 0.147E+03 -.357E+01 0.298E+01 -.149E+03 -.913E+00 0.292E-01 0.148E+01 0.439E-04 -.127E-03 -.336E-03 0.443E+01 -.304E+01 0.147E+03 -.357E+01 0.298E+01 -.149E+03 -.913E+00 0.292E-01 0.148E+01 -.118E-05 0.173E-03 -.298E-03 0.323E+01 -.356E+01 -.279E+03 -.332E+01 0.289E+01 0.278E+03 0.861E-01 0.631E+00 0.120E+01 0.323E-03 0.177E-04 0.125E-02 0.323E+01 -.356E+01 -.279E+03 -.332E+01 0.289E+01 0.278E+03 0.861E-01 0.631E+00 0.120E+01 0.323E-03 0.245E-04 0.125E-02 -.273E+01 -.105E+02 -.283E+03 0.200E+01 0.123E+02 0.278E+03 0.692E+00 -.172E+01 0.518E+01 0.677E-03 0.960E-03 -.285E-02 0.417E+01 0.796E+01 0.990E+03 -.562E+01 -.102E+02 -.996E+03 0.146E+01 0.233E+01 0.617E+01 -.157E-02 -.179E-02 0.476E-02 -.273E+01 -.105E+02 -.283E+03 0.200E+01 0.123E+02 0.278E+03 0.692E+00 -.172E+01 0.518E+01 0.687E-03 0.103E-02 -.278E-02 0.417E+01 0.796E+01 0.990E+03 -.562E+01 -.102E+02 -.996E+03 0.146E+01 0.233E+01 0.617E+01 -.171E-02 -.198E-02 0.370E-02 -.185E+03 0.109E+03 -.191E+03 0.220E+03 -.130E+03 0.181E+03 -.355E+02 0.213E+02 0.950E+01 -.133E-02 0.148E-02 0.643E-03 0.207E+03 -.166E+03 0.110E+04 -.238E+03 0.196E+03 -.111E+04 0.312E+02 -.299E+02 0.143E+02 -.252E-02 -.166E-02 0.387E-02 -.185E+03 0.109E+03 -.191E+03 0.220E+03 -.130E+03 0.181E+03 -.355E+02 0.213E+02 0.950E+01 -.133E-02 0.146E-02 0.543E-03 0.207E+03 -.166E+03 0.110E+04 -.238E+03 0.196E+03 -.111E+04 0.312E+02 -.299E+02 0.143E+02 -.322E-02 0.488E-04 0.402E-02 -.271E+02 -.929E+02 -.831E+03 0.296E+02 0.105E+03 0.863E+03 -.254E+01 -.120E+02 -.325E+02 -.297E-02 0.122E-02 0.372E-03 -.264E+00 0.218E+03 0.127E+04 0.113E+00 -.256E+03 -.131E+04 0.151E+00 0.384E+02 0.377E+02 -.887E-03 -.145E-02 0.395E-02 -.271E+02 -.929E+02 -.831E+03 0.296E+02 0.105E+03 0.863E+03 -.254E+01 -.120E+02 -.325E+02 -.297E-02 0.126E-02 0.387E-03 -.264E+00 0.218E+03 0.127E+04 0.113E+00 -.256E+03 -.131E+04 0.151E+00 0.384E+02 0.377E+02 -.104E-02 0.541E-03 0.532E-02 0.797E+00 -.192E+03 0.745E+02 -.144E+01 0.230E+03 -.108E+03 0.638E+00 -.375E+02 0.332E+02 -.334E-02 -.490E-02 -.241E-02 0.558E+02 0.116E+03 0.499E+03 -.617E+02 -.130E+03 -.469E+03 0.587E+01 0.143E+02 -.302E+02 0.187E-02 -.350E-03 0.383E-02 0.797E+00 -.192E+03 0.745E+02 -.144E+01 0.230E+03 -.108E+03 0.638E+00 -.375E+02 0.332E+02 -.332E-02 -.471E-02 -.240E-02 0.558E+02 0.116E+03 0.499E+03 -.617E+02 -.130E+03 -.469E+03 0.587E+01 0.143E+02 -.302E+02 0.207E-02 0.281E-03 0.272E-02 0.177E+03 0.142E+03 -.244E+03 -.210E+03 -.169E+03 0.239E+03 0.329E+02 0.269E+02 0.516E+01 -.128E-02 -.174E-02 0.346E-02 -.249E+03 -.915E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.182E+02 0.614E+01 0.359E-02 0.250E-02 0.441E-02 0.177E+03 0.142E+03 -.244E+03 -.210E+03 -.169E+03 0.239E+03 0.329E+02 0.269E+02 0.516E+01 -.127E-02 -.172E-02 0.357E-02 -.249E+03 -.915E+02 0.102E+04 0.284E+03 0.110E+03 -.103E+04 -.356E+02 -.182E+02 0.614E+01 0.288E-02 0.183E-02 0.377E-02 -.238E+02 -.236E+02 0.237E+03 0.167E+02 0.247E+02 -.276E+03 0.714E+01 -.103E+01 0.395E+02 -.713E-03 0.404E-02 -.237E-02 0.302E+02 0.366E+02 0.572E+03 -.243E+02 -.469E+02 -.545E+03 -.589E+01 0.103E+02 -.270E+02 0.113E-02 -.276E-03 0.263E-03 -.238E+02 -.236E+02 0.237E+03 0.167E+02 0.247E+02 -.276E+03 0.714E+01 -.103E+01 0.395E+02 -.627E-03 0.437E-02 -.260E-02 0.302E+02 0.366E+02 0.572E+03 -.243E+02 -.469E+02 -.545E+03 -.589E+01 0.103E+02 -.270E+02 0.382E-03 0.103E-02 0.573E-03 -.280E+02 0.354E+02 0.622E+02 0.656E+02 -.541E+02 -.508E+02 -.375E+02 0.187E+02 -.114E+02 -.554E-02 -.396E-02 -.489E-02 0.521E+02 -.578E+02 0.791E+03 -.786E+02 0.698E+02 -.785E+03 0.265E+02 -.120E+02 -.676E+01 -.125E-02 -.250E-02 0.169E-02 -.280E+02 0.354E+02 0.622E+02 0.656E+02 -.541E+02 -.508E+02 -.375E+02 0.187E+02 -.114E+02 -.554E-02 -.437E-02 -.477E-02 0.521E+02 -.578E+02 0.791E+03 -.786E+02 0.698E+02 -.785E+03 0.265E+02 -.120E+02 -.676E+01 -.189E-02 -.418E-02 0.169E-02 0.390E+02 -.202E+02 0.196E+03 -.581E+02 0.374E+02 -.168E+03 0.190E+02 -.172E+02 -.278E+02 0.216E-02 -.422E-02 -.216E-02 -.494E+02 -.962E+01 0.493E+03 0.343E+02 -.605E+01 -.468E+03 0.151E+02 0.156E+02 -.246E+02 -.826E-03 0.109E-02 0.298E-02 0.390E+02 -.202E+02 0.196E+03 -.581E+02 0.374E+02 -.168E+03 0.190E+02 -.172E+02 -.278E+02 0.215E-02 -.365E-02 -.157E-02 -.494E+02 -.962E+01 0.493E+03 0.343E+02 -.605E+01 -.468E+03 0.151E+02 0.156E+02 -.246E+02 -.126E-02 0.121E-02 0.249E-02 0.755E+01 0.103E+01 -.742E+03 -.248E+02 0.628E+00 0.769E+03 0.173E+02 -.160E+01 -.270E+02 -.298E-02 -.156E-02 0.200E-02 0.979E+01 0.177E+01 -.108E+04 -.262E+02 0.179E+02 0.110E+04 0.164E+02 -.197E+02 -.278E+02 0.340E-02 -.106E-02 0.221E-02 0.755E+01 0.103E+01 -.742E+03 -.248E+02 0.628E+00 0.769E+03 0.173E+02 -.160E+01 -.270E+02 -.297E-02 -.154E-02 0.198E-02 0.979E+01 0.177E+01 -.108E+04 -.262E+02 0.179E+02 0.110E+04 0.164E+02 -.197E+02 -.278E+02 0.340E-02 -.105E-02 0.223E-02 0.410E+01 -.233E+01 -.807E+03 0.944E+01 0.446E+01 0.836E+03 -.135E+02 -.211E+01 -.289E+02 0.696E-02 0.319E-02 0.293E-02 -.301E+02 0.149E+02 -.105E+04 0.671E+02 -.615E+01 0.106E+04 -.369E+02 -.867E+01 -.523E+01 0.256E-02 0.474E-03 0.833E-03 0.410E+01 -.233E+01 -.807E+03 0.944E+01 0.446E+01 0.836E+03 -.135E+02 -.211E+01 -.289E+02 0.696E-02 0.317E-02 0.295E-02 -.301E+02 0.149E+02 -.105E+04 0.671E+02 -.615E+01 0.106E+04 -.369E+02 -.867E+01 -.523E+01 0.256E-02 0.467E-03 0.820E-03 -.831E+01 -.435E+02 -.108E+04 0.176E+02 0.563E+02 0.104E+04 -.927E+01 -.127E+02 0.384E+02 0.787E-02 -.197E-02 0.464E-02 0.858E+01 0.507E+00 -.441E+03 -.944E+01 0.541E+01 0.470E+03 0.892E+00 -.594E+01 -.286E+02 0.753E-04 0.544E-02 -.147E-02 -.831E+01 -.435E+02 -.108E+04 0.176E+02 0.563E+02 0.104E+04 -.927E+01 -.127E+02 0.384E+02 0.787E-02 -.197E-02 0.464E-02 0.858E+01 0.507E+00 -.441E+03 -.944E+01 0.541E+01 0.470E+03 0.892E+00 -.594E+01 -.286E+02 0.790E-04 0.541E-02 -.153E-02 0.131E+02 -.468E+02 -.271E+02 -.155E+02 0.524E+02 0.328E+02 0.242E+01 -.558E+01 -.563E+01 0.781E-04 -.152E-04 -.903E-03 0.229E+01 0.176E+02 0.171E+03 -.386E+00 -.208E+02 -.176E+03 -.196E+01 0.312E+01 0.492E+01 0.693E-04 -.514E-04 0.550E-03 0.131E+02 -.468E+02 -.271E+02 -.155E+02 0.524E+02 0.328E+02 0.242E+01 -.558E+01 -.563E+01 0.816E-04 0.508E-05 -.941E-03 0.229E+01 0.176E+02 0.171E+03 -.386E+00 -.208E+02 -.176E+03 -.196E+01 0.312E+01 0.492E+01 -.143E-03 0.238E-03 0.671E-03 -.446E+02 0.345E+02 -.284E+01 0.500E+02 -.395E+02 0.638E+01 -.535E+01 0.504E+01 -.355E+01 0.585E-04 0.373E-04 -.584E-03 0.365E+02 -.210E+02 0.127E+03 -.413E+02 0.259E+02 -.129E+03 0.479E+01 -.488E+01 0.193E+01 0.668E-04 -.116E-03 0.418E-03 -.446E+02 0.345E+02 -.284E+01 0.500E+02 -.395E+02 0.638E+01 -.535E+01 0.504E+01 -.355E+01 0.749E-04 0.926E-04 -.607E-03 0.365E+02 -.210E+02 0.127E+03 -.413E+02 0.259E+02 -.129E+03 0.479E+01 -.488E+01 0.193E+01 -.678E-04 0.200E-03 0.302E-03 0.605E+02 0.348E+02 0.593E+02 -.669E+02 -.386E+02 -.630E+02 0.643E+01 0.377E+01 0.371E+01 0.236E-04 0.919E-04 -.532E-03 -.379E+02 -.205E+02 0.116E+03 0.443E+02 0.240E+02 -.115E+03 -.642E+01 -.343E+01 -.811E+00 0.205E-03 0.859E-04 0.354E-03 0.605E+02 0.348E+02 0.593E+02 -.669E+02 -.386E+02 -.630E+02 0.643E+01 0.377E+01 0.371E+01 0.419E-04 0.126E-04 -.519E-03 -.379E+02 -.205E+02 0.116E+03 0.443E+02 0.240E+02 -.115E+03 -.642E+01 -.343E+01 -.811E+00 -.312E-04 -.202E-03 0.459E-03 0.270E+02 -.632E+02 -.502E+01 -.294E+02 0.710E+02 0.692E+01 0.242E+01 -.773E+01 -.187E+01 -.267E-03 -.676E-04 -.955E-03 -.128E+02 0.283E+02 0.194E+03 0.137E+02 -.343E+02 -.199E+03 -.936E+00 0.600E+01 0.454E+01 0.849E-05 0.445E-03 0.722E-03 0.270E+02 -.632E+02 -.502E+01 -.294E+02 0.710E+02 0.692E+01 0.242E+01 -.773E+01 -.187E+01 -.260E-03 -.105E-03 -.909E-03 -.128E+02 0.283E+02 0.194E+03 0.137E+02 -.343E+02 -.199E+03 -.936E+00 0.600E+01 0.454E+01 -.141E-03 0.253E-04 0.713E-03 -.669E+02 -.250E+01 0.636E+02 0.744E+02 0.185E+01 -.656E+02 -.755E+01 0.610E+00 0.203E+01 -.122E-03 -.211E-03 -.335E-03 -.233E+01 -.248E+01 0.157E+03 -.572E+00 0.299E+01 -.162E+03 0.287E+01 -.453E+00 0.463E+01 0.166E-03 0.289E-04 0.767E-03 -.669E+02 -.250E+01 0.636E+02 0.744E+02 0.185E+01 -.656E+02 -.755E+01 0.610E+00 0.203E+01 -.896E-04 -.133E-03 -.209E-03 -.233E+01 -.248E+01 0.157E+03 -.572E+00 0.299E+01 -.162E+03 0.287E+01 -.453E+00 0.463E+01 -.131E-04 0.368E-04 0.573E-03 0.328E+02 0.366E+02 0.810E+02 -.354E+02 -.412E+02 -.849E+02 0.274E+01 0.466E+01 0.391E+01 0.183E-03 -.116E-03 -.101E-03 -.607E+02 -.410E+02 0.106E+03 0.674E+02 0.454E+02 -.107E+03 -.674E+01 -.437E+01 0.121E+01 -.303E-04 0.637E-04 0.292E-03 0.328E+02 0.366E+02 0.810E+02 -.354E+02 -.412E+02 -.849E+02 0.274E+01 0.466E+01 0.391E+01 0.170E-03 -.611E-04 0.993E-04 -.607E+02 -.410E+02 0.106E+03 0.674E+02 0.454E+02 -.107E+03 -.674E+01 -.437E+01 0.121E+01 -.560E-04 0.690E-05 0.225E-03 0.433E+01 -.161E+02 -.472E+02 -.554E+01 0.200E+02 0.421E+02 0.122E+01 -.391E+01 0.505E+01 -.169E-03 0.105E-03 -.198E-03 0.163E+02 0.670E+02 -.153E+03 -.172E+02 -.744E+02 0.151E+03 0.908E+00 0.748E+01 0.191E+01 0.279E-03 0.596E-03 0.774E-03 0.433E+01 -.161E+02 -.472E+02 -.554E+01 0.200E+02 0.421E+02 0.122E+01 -.391E+01 0.505E+01 -.168E-03 0.109E-03 -.205E-03 0.163E+02 0.670E+02 -.153E+03 -.172E+02 -.744E+02 0.151E+03 0.908E+00 0.748E+01 0.191E+01 0.279E-03 0.596E-03 0.777E-03 -.501E+02 0.161E+02 -.940E+02 0.563E+02 -.201E+02 0.923E+02 -.617E+01 0.393E+01 0.182E+01 -.230E-04 -.262E-03 0.953E-04 -.492E+02 -.143E+02 -.139E+03 0.551E+02 0.162E+02 0.135E+03 -.588E+01 -.195E+01 0.371E+01 -.338E-03 -.253E-03 0.767E-03 -.501E+02 0.161E+02 -.940E+02 0.563E+02 -.201E+02 0.923E+02 -.617E+01 0.393E+01 0.182E+01 -.221E-04 -.257E-03 0.933E-04 -.492E+02 -.143E+02 -.139E+03 0.551E+02 0.162E+02 0.135E+03 -.588E+01 -.195E+01 0.371E+01 -.338E-03 -.251E-03 0.769E-03 0.392E+02 0.190E+02 -.113E+03 -.445E+02 -.230E+02 0.112E+03 0.529E+01 0.402E+01 0.142E+01 -.309E-03 -.287E-03 0.122E-03 0.695E+02 -.257E+02 -.219E+03 -.766E+02 0.282E+02 0.222E+03 0.703E+01 -.264E+01 -.370E+01 -.125E-03 -.577E-04 0.896E-03 0.392E+02 0.190E+02 -.113E+03 -.445E+02 -.230E+02 0.112E+03 0.529E+01 0.402E+01 0.142E+01 -.309E-03 -.292E-03 0.123E-03 0.695E+02 -.257E+02 -.219E+03 -.766E+02 0.282E+02 0.222E+03 0.703E+01 -.264E+01 -.370E+01 -.124E-03 -.587E-04 0.895E-03 -.287E+01 -.212E+02 -.482E+02 0.398E+01 0.255E+02 0.424E+02 -.107E+01 -.425E+01 0.577E+01 0.319E-03 0.416E-03 -.429E-04 0.841E+01 0.485E+02 -.129E+03 -.103E+02 -.544E+02 0.125E+03 0.186E+01 0.586E+01 0.409E+01 0.250E-04 0.132E-03 0.644E-03 -.287E+01 -.212E+02 -.482E+02 0.398E+01 0.255E+02 0.424E+02 -.107E+01 -.425E+01 0.577E+01 0.319E-03 0.411E-03 -.361E-04 0.841E+01 0.485E+02 -.129E+03 -.103E+02 -.544E+02 0.125E+03 0.186E+01 0.586E+01 0.409E+01 0.251E-04 0.131E-03 0.641E-03 0.707E+02 -.233E+02 -.226E+03 -.777E+02 0.254E+02 0.230E+03 0.696E+01 -.209E+01 -.416E+01 0.357E-04 -.525E-04 0.114E-02 0.375E+02 0.222E+01 -.771E+00 -.439E+02 -.275E+01 -.420E+01 0.634E+01 0.539E+00 0.496E+01 -.894E-04 0.996E-04 -.565E-03 0.707E+02 -.233E+02 -.226E+03 -.777E+02 0.254E+02 0.230E+03 0.696E+01 -.209E+01 -.416E+01 0.359E-04 -.528E-04 0.114E-02 0.375E+02 0.222E+01 -.771E+00 -.439E+02 -.275E+01 -.420E+01 0.634E+01 0.539E+00 0.496E+01 -.877E-04 0.903E-04 -.579E-03 -.541E+02 0.346E+02 -.236E+03 0.594E+02 -.386E+02 0.242E+03 -.533E+01 0.394E+01 -.510E+01 0.104E-03 0.105E-03 0.566E-03 -.331E+02 0.156E+02 -.142E+02 0.394E+02 -.177E+02 0.105E+02 -.635E+01 0.204E+01 0.370E+01 0.163E-03 0.196E-03 -.440E-03 -.541E+02 0.346E+02 -.236E+03 0.594E+02 -.386E+02 0.242E+03 -.533E+01 0.394E+01 -.510E+01 0.104E-03 0.105E-03 0.566E-03 -.331E+02 0.156E+02 -.142E+02 0.394E+02 -.177E+02 0.105E+02 -.635E+01 0.204E+01 0.370E+01 0.163E-03 0.204E-03 -.423E-03 ----------------------------------------------------------------------------------------------- 0.975E+01 0.444E+02 0.908E+02 -.639E-13 -.359E-12 0.444E-12 -.976E+01 -.444E+02 -.908E+02 0.744E-02 -.824E-02 0.614E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08949 -0.10335 15.10181 -0.023299 -0.023426 0.046860 3.51575 4.84695 15.10181 -0.023299 -0.023426 0.046860 6.85885 9.11050 21.20894 -0.008032 -0.052529 -0.004151 3.25362 4.16020 21.20894 -0.008032 -0.052529 -0.004151 3.14166 8.11450 18.87218 -0.030299 0.100749 -0.052915 3.86507 1.66224 12.58209 0.011958 0.063037 -0.015028 6.74689 3.16421 18.87218 -0.030299 0.100749 -0.052915 0.25983 6.61253 12.58209 0.011958 0.063037 -0.015028 0.77480 2.34878 18.69079 0.002013 -0.000539 0.037099 6.43141 7.64800 12.38889 -0.004742 -0.016981 0.006763 4.38003 7.29907 18.69079 0.002013 -0.000539 0.037099 2.82617 2.69770 12.38889 -0.004742 -0.016981 0.006763 3.19127 8.72878 20.29520 0.029803 -0.017796 -0.010043 3.85847 0.61466 11.59182 -0.005952 -0.034055 -0.013989 6.79650 3.77848 20.29520 0.029803 -0.017796 -0.010043 0.25323 5.56495 11.59182 -0.005952 -0.034055 -0.013989 3.06351 9.19486 17.91292 -0.004928 -0.036156 0.011314 3.62226 1.02345 13.99499 -0.019489 -0.018753 -0.011571 6.66875 4.24457 17.91292 -0.004928 -0.036156 0.011314 0.01702 5.97374 13.99499 -0.019489 -0.018753 -0.011571 1.96875 7.19569 18.85318 -0.023892 -0.049933 -0.000728 5.21363 2.34243 12.69471 -0.001631 -0.016952 -0.018446 5.57399 2.24540 18.85318 -0.023892 -0.049933 -0.000728 1.60840 7.29272 12.69471 -0.001631 -0.016952 -0.018446 1.36130 0.76346 16.34828 0.019835 0.013517 0.049848 5.39976 8.94635 14.32565 0.002998 0.022431 0.036091 4.96654 5.71376 16.34828 0.019835 0.013517 0.049848 1.79453 3.99605 14.32565 0.002998 0.022431 0.036091 2.19571 4.92084 16.90379 -0.002231 0.014946 0.000037 4.84467 4.80558 13.64799 0.014339 -0.029149 -0.052617 5.80094 -0.02945 16.90379 -0.002231 0.014946 0.000037 1.23943 9.75588 13.64799 0.014339 -0.029149 -0.052617 0.54416 7.84172 15.78188 -0.027751 -0.007784 -0.017637 6.63038 1.93039 14.73763 0.008890 -0.033281 0.077713 4.14940 2.89142 15.78188 -0.027751 -0.007784 -0.017637 3.02514 6.88069 14.73763 0.008890 -0.033281 0.077713 1.13303 0.60321 20.56297 -0.019514 0.036519 -0.000825 1.24961 7.92057 21.92124 0.012623 -0.011083 -0.053784 4.73827 5.55351 20.56297 -0.019514 0.036519 -0.000825 4.85485 2.97027 21.92124 0.012623 -0.011083 -0.053784 1.60356 5.37040 20.78498 0.063896 0.015370 -0.038233 1.96674 2.71158 22.11508 0.046962 0.067293 -0.002559 5.20879 0.42011 20.78498 0.063896 0.015370 -0.038233 5.57198 7.66187 22.11508 0.046962 0.067293 -0.002559 3.35414 5.14211 23.11077 0.024824 0.012613 0.029431 3.20293 3.16911 19.48133 0.036996 -0.004096 -0.055284 6.95937 0.19182 23.11077 0.024824 0.012613 0.029431 6.80816 8.11941 19.48133 0.036996 -0.004096 -0.055284 1.08433 1.40564 17.02774 -0.006622 0.010484 0.015679 5.73482 8.43008 13.49730 -0.044136 -0.038464 -0.053085 4.68956 6.35593 17.02774 -0.006622 0.010484 0.015679 2.12958 3.47979 13.49730 -0.044136 -0.038464 -0.053085 1.99648 0.16771 16.79755 -0.030176 0.011992 -0.025994 4.72814 9.64083 14.03950 -0.027214 -0.031403 0.029893 5.60172 5.11800 16.79755 -0.030176 0.011992 -0.025994 1.12290 4.69054 14.03950 -0.027214 -0.031403 0.029893 1.42615 4.49985 16.47259 -0.037306 -0.037340 -0.017408 5.72781 5.26044 13.75487 0.030971 0.004715 0.000287 5.03138 9.45014 16.47259 -0.037306 -0.037340 -0.017408 2.12257 0.31015 13.75487 0.030971 0.004715 0.000287 1.89282 5.82528 17.11406 -0.036348 0.035095 -0.021506 4.98294 4.01200 13.06294 -0.004300 -0.006189 0.041467 5.49805 0.87498 17.11406 -0.036348 0.035095 -0.021506 1.37771 8.96229 13.06294 -0.004300 -0.006189 0.041467 1.49521 7.76167 15.51980 -0.021860 -0.016905 0.035384 6.07883 2.03407 13.85087 -0.042254 0.034470 -0.058672 5.10045 2.81138 15.51980 -0.021860 -0.016905 0.035384 2.47359 6.98437 13.85087 -0.042254 0.034470 -0.058672 0.14487 7.12896 15.16717 0.101669 0.036082 0.017012 0.23258 2.45903 14.58297 0.043322 0.029933 -0.015349 3.75010 2.17866 15.16717 0.101669 0.036082 0.017012 3.83782 7.40932 14.58297 0.043322 0.029933 -0.015349 0.94825 1.21666 19.76578 -0.001027 -0.046698 0.033693 1.14118 6.96883 21.66552 -0.010701 0.059550 0.109375 4.55348 6.16696 19.76578 -0.001027 -0.046698 0.033693 4.74642 2.01853 21.66552 -0.010701 0.059550 0.109375 1.94565 0.08360 20.31239 0.017443 -0.043621 0.056553 2.06251 8.18068 21.39138 -0.005156 0.003948 -0.013705 5.55088 5.03390 20.31239 0.017443 -0.043621 0.056553 5.66774 3.23039 21.39138 -0.005156 0.003948 -0.013705 0.81548 4.77374 20.55625 0.007332 0.014110 0.006737 1.14325 3.01184 22.53491 -0.029120 -0.035929 -0.020918 4.42071 -0.17656 20.55625 0.007332 0.014110 0.006737 4.74849 7.96213 22.53491 -0.029120 -0.035929 -0.020918 1.74525 5.95624 19.97987 0.070642 0.037872 -0.043003 1.69356 1.92348 21.56088 -0.020461 -0.026224 -0.033685 5.35048 1.00594 19.97987 0.070642 0.037872 -0.043003 5.29880 6.87377 21.56088 -0.020461 -0.026224 -0.033685 2.55205 5.36768 23.61454 0.003458 0.042947 -0.002032 2.43470 3.10060 18.87018 -0.027218 0.027876 0.013370 6.15729 0.41739 23.61454 0.003458 0.042947 -0.002032 6.03994 8.05089 18.87018 -0.027218 0.027876 0.013370 0.34971 -0.26643 23.72733 -0.018159 -0.046472 -0.011060 0.42282 7.85470 18.99498 -0.016156 -0.013791 0.009619 3.95495 4.68387 23.72733 -0.018159 -0.046472 -0.011060 4.02806 2.90440 18.99498 -0.016156 -0.013791 0.009619 ----------------------------------------------------------------------------------- total drift: -0.004337 0.002072 0.000246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4862221526 eV energy without entropy= -504.4691024945 energy(sigma->0) = -504.47766232 d Force = 0.6739364E-02[ 0.474E-02, 0.874E-02] d Energy = 0.6756030E-02-0.167E-04 d Force =-0.1697452E+02[-0.170E+02,-0.170E+02] d Ewald =-0.1697450E+02-0.147E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006756 1 .order -0.006739 -0.008743 -0.004735 (g-gl).g = 0.349E-01 g.g = 0.352E-01 gl.gl = 0.285E-01 g(Force) = 0.352E-01 g(Stress)= 0.000E+00 ortho =-0.903E-04 gamma = 1.22549 trial = 0.24909 opt step = 0.54339 (harmonic = 0.54339) maximal distance =0.01172953 next E = -504.489003 (d E = -0.00954) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5677214E-02 (-0.3046456E+00) number of electron 319.9999993 magnetization augmentation part 24.2830775 magnetization free energy = -0.499285939530E+03 energy without entropy= -0.499269121068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5417943E-02 (-0.5980275E-02) number of electron 319.9999992 magnetization augmentation part 24.2808135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 1.0244 free energy = -0.499291357472E+03 energy without entropy= -0.499273960687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9961561E-04 (-0.1088692E-03) number of electron 319.9999993 magnetization augmentation part 24.2921779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 1.1015 0.7239 free energy = -0.499291257856E+03 energy without entropy= -0.499276969809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9075774E-03 (-0.1115600E-03) number of electron 319.9999992 magnetization augmentation part 24.2634764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 2.0415 0.9937 0.1909 free energy = -0.499292165434E+03 energy without entropy= -0.499271672306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1282229E-02 (-0.7932609E-04) number of electron 319.9999992 magnetization augmentation part 24.2835767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 2.2969 1.0237 1.0237 0.1885 free energy = -0.499290883204E+03 energy without entropy= -0.499274217012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2294644E-04 (-0.3126128E-04) number of electron 319.9999992 magnetization augmentation part 24.2822440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 2.3305 1.0451 1.0451 0.1883 0.3723 free energy = -0.499290906151E+03 energy without entropy= -0.499273999873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1831511E-05 (-0.3273394E-04) number of electron 319.9999992 magnetization augmentation part 24.2823637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 2.3700 1.1265 1.1265 0.7484 0.1876 0.1983 free energy = -0.499290904319E+03 energy without entropy= -0.499274001381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8336152E-05 (-0.8262201E-05) number of electron 319.9999992 magnetization augmentation part 24.2823637 magnetization free energy = -0.499290895983E+03 energy without entropy= -0.499274054547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5051 2 -41.5051 3 -44.5641 4 -44.5641 5 -99.8651 6 -96.0216 7 -99.8651 8 -96.0220 9 -79.6333 10 -75.7180 11 -79.6333 12 -75.7177 13 -79.8417 14 -75.3335 15 -79.8417 16 -75.3339 17 -79.2106 18 -76.1612 19 -79.2106 20 -76.1614 21 -79.5643 22 -75.9569 23 -79.5643 24 -75.9572 25 -78.3946 26 -77.0395 27 -78.3946 28 -77.0394 29 -78.7245 30 -76.5363 31 -78.7245 32 -76.5364 33 -77.4179 34 -77.4196 35 -77.4179 36 -77.4196 37 -80.5499 38 -80.5069 39 -80.5499 40 -80.5069 41 -80.5296 42 -80.8274 43 -80.5296 44 -80.8274 45 -81.7826 46 -79.8502 47 -81.7826 48 -79.8502 49 -42.3435 50 -39.5829 51 -42.3435 52 -39.5828 53 -42.1159 54 -40.1574 55 -42.1159 56 -40.1574 57 -42.4443 58 -39.7957 59 -42.4443 60 -39.7957 61 -42.4865 62 -39.7619 63 -42.4865 64 -39.7620 65 -41.1181 66 -39.6620 67 -41.1181 68 -39.6620 69 -40.2096 70 -41.1964 71 -40.2096 72 -41.1964 73 -43.2842 74 -44.0406 75 -43.2842 76 -44.0406 77 -43.9019 78 -43.7183 79 -43.9019 80 -43.7183 81 -43.4623 82 -44.9128 83 -43.4623 84 -44.9128 85 -43.6236 86 -43.8518 87 -43.6236 88 -43.8518 89 -45.6199 90 -43.2705 91 -45.6199 92 -43.2705 93 -45.4977 94 -43.0948 95 -45.4977 96 -43.0948 E-fermi : -1.8456 XC(G=0): -4.3128 alpha+bet : -3.1374 Fermi energy: -1.8456243281 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3120 2.00000 2 -28.2955 2.00000 3 -26.4561 2.00000 4 -26.4498 2.00000 5 -25.5933 2.00000 6 -25.5521 2.00000 7 -25.3231 2.00000 8 -25.3173 2.00000 9 -25.2385 2.00000 10 -25.0517 2.00000 11 -24.9331 2.00000 12 -24.9224 2.00000 13 -24.5246 2.00000 14 -24.5206 2.00000 15 -24.4389 2.00000 16 -24.4188 2.00000 17 -24.1658 2.00000 18 -24.1546 2.00000 19 -24.1345 2.00000 20 -24.1093 2.00000 21 -23.9442 2.00000 22 -23.8434 2.00000 23 -23.4577 2.00000 24 -23.4442 2.00000 25 -23.1553 2.00000 26 -23.1409 2.00000 27 -22.1637 2.00000 28 -22.1503 2.00000 29 -21.8525 2.00000 30 -21.8468 2.00000 31 -21.5886 2.00000 32 -21.4979 2.00000 33 -21.2321 2.00000 34 -21.1427 2.00000 35 -20.3439 2.00000 36 -20.3104 2.00000 37 -20.2751 2.00000 38 -20.2372 2.00000 39 -20.1425 2.00000 40 -20.0535 2.00000 41 -14.6045 2.00000 42 -14.3045 2.00000 43 -14.2877 2.00000 44 -14.2008 2.00000 45 -13.6225 2.00000 46 -13.4568 2.00000 47 -13.2972 2.00000 48 -13.2386 2.00000 49 -13.1420 2.00000 50 -12.7920 2.00000 51 -12.7594 2.00000 52 -12.6647 2.00000 53 -12.5189 2.00000 54 -12.5117 2.00000 55 -11.8442 2.00000 56 -11.7052 2.00000 57 -11.5897 2.00000 58 -11.4765 2.00000 59 -11.3800 2.00000 60 -11.3420 2.00000 61 -11.3278 2.00000 62 -11.2816 2.00000 63 -11.1669 2.00000 64 -10.9958 2.00000 65 -10.8392 2.00000 66 -10.7939 2.00000 67 -10.6052 2.00000 68 -10.6033 2.00000 69 -10.4756 2.00000 70 -10.3568 2.00000 71 -10.1833 2.00000 72 -10.0688 2.00000 73 -10.0338 2.00000 74 -9.9876 2.00000 75 -9.9548 2.00000 76 -9.9227 2.00000 77 -9.8606 2.00000 78 -9.7503 2.00000 79 -9.6290 2.00000 80 -9.6168 2.00000 81 -9.5936 2.00000 82 -9.4578 2.00000 83 -9.4497 2.00000 84 -9.3720 2.00000 85 -9.1607 2.00000 86 -8.7005 2.00000 87 -8.6676 2.00000 88 -8.5357 2.00000 89 -8.5354 2.00000 90 -8.3853 2.00000 91 -8.3456 2.00000 92 -8.2979 2.00000 93 -8.2446 2.00000 94 -8.1853 2.00000 95 -8.1434 2.00000 96 -8.1424 2.00000 97 -8.0386 2.00000 98 -8.0229 2.00000 99 -7.9328 2.00000 100 -7.8292 2.00000 101 -7.7923 2.00000 102 -7.7339 2.00000 103 -7.7207 2.00000 104 -7.6812 2.00000 105 -7.6646 2.00000 106 -7.6494 2.00000 107 -7.5983 2.00000 108 -7.5525 2.00000 109 -7.5456 2.00000 110 -7.5325 2.00000 111 -7.5076 2.00000 112 -7.4892 2.00000 113 -7.4505 2.00000 114 -7.2623 2.00000 115 -7.0843 2.00000 116 -6.9346 2.00000 117 -6.8134 2.00000 118 -6.7976 2.00000 119 -6.6978 2.00000 120 -6.6902 2.00000 121 -6.6534 2.00000 122 -6.6346 2.00000 123 -6.5326 2.00000 124 -6.4034 2.00000 125 -6.2702 2.00000 126 -6.1101 2.00000 127 -6.0221 2.00000 128 -5.9982 2.00000 129 -5.9237 2.00000 130 -5.9088 2.00000 131 -5.8821 2.00000 132 -5.8037 2.00000 133 -5.5380 2.00000 134 -5.4735 2.00000 135 -5.2632 2.00000 136 -5.2378 2.00000 137 -4.9637 2.00000 138 -4.9160 2.00000 139 -4.8728 2.00000 140 -4.7167 2.00000 141 -4.5623 2.00000 142 -4.4338 2.00000 143 -4.4117 2.00000 144 -4.3182 2.00000 145 -4.2141 2.00000 146 -4.1815 2.00000 147 -3.9342 2.00000 148 -3.8981 2.00000 149 -3.7826 2.00000 150 -3.7761 2.00000 151 -3.6888 2.00000 152 -3.6825 2.00000 153 -3.4619 2.00000 154 -3.4011 2.00000 155 -2.4897 2.00000 156 -2.4003 2.00000 157 -2.2045 2.00000 158 -2.1195 2.00000 159 -1.9198 1.96412 160 -1.8891 1.78143 161 -1.8453 0.99174 162 -0.7614 0.00000 163 -0.0277 0.00000 164 0.0289 0.00000 165 0.6893 0.00000 166 0.9659 0.00000 167 1.3680 0.00000 168 1.5800 0.00000 169 1.6830 0.00000 170 1.7517 0.00000 171 2.0589 0.00000 172 2.1227 0.00000 173 2.4187 0.00000 174 2.4568 0.00000 175 2.6413 0.00000 176 2.6993 0.00000 177 2.7450 0.00000 178 2.8188 0.00000 179 2.9733 0.00000 180 3.0861 0.00000 181 3.1012 0.00000 182 3.1429 0.00000 183 3.1619 0.00000 184 3.3395 0.00000 185 3.3446 0.00000 186 3.4527 0.00000 187 3.5592 0.00000 188 3.6278 0.00000 189 3.6637 0.00000 190 3.7896 0.00000 191 3.7949 0.00000 192 3.9482 0.00000 193 4.0042 0.00000 194 4.1793 0.00000 195 4.2253 0.00000 196 4.2297 0.00000 197 4.2396 0.00000 198 4.3758 0.00000 199 4.4655 0.00000 200 4.5120 0.00000 201 4.5827 0.00000 202 4.7412 0.00000 203 4.8934 0.00000 204 4.9167 0.00000 205 5.0106 0.00000 206 5.0464 0.00000 207 5.1105 0.00000 208 5.1844 0.00000 209 5.2856 0.00000 210 5.3623 0.00000 211 5.3766 0.00000 212 5.3918 0.00000 213 5.4819 0.00000 214 5.5396 0.00000 215 5.5613 0.00000 216 5.6554 0.00000 217 5.6924 0.00000 218 5.6983 0.00000 219 5.7494 0.00000 220 5.8135 0.00000 221 5.8308 0.00000 222 5.8422 0.00000 223 5.9314 0.00000 224 5.9941 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3057 2.00000 2 -28.2975 2.00000 3 -26.4544 2.00000 4 -26.4512 2.00000 5 -25.5835 2.00000 6 -25.5629 2.00000 7 -25.3280 2.00000 8 -25.3239 2.00000 9 -25.1922 2.00000 10 -25.0965 2.00000 11 -24.9432 2.00000 12 -24.9365 2.00000 13 -24.5666 2.00000 14 -24.5601 2.00000 15 -24.4332 2.00000 16 -24.4231 2.00000 17 -24.2075 2.00000 18 -24.2006 2.00000 19 -24.0392 2.00000 20 -24.0223 2.00000 21 -23.9037 2.00000 22 -23.8432 2.00000 23 -23.4577 2.00000 24 -23.4509 2.00000 25 -23.1503 2.00000 26 -23.1429 2.00000 27 -22.1583 2.00000 28 -22.1511 2.00000 29 -21.8738 2.00000 30 -21.8692 2.00000 31 -21.5485 2.00000 32 -21.5015 2.00000 33 -21.2066 2.00000 34 -21.1652 2.00000 35 -20.3233 2.00000 36 -20.3071 2.00000 37 -20.2866 2.00000 38 -20.2671 2.00000 39 -20.1120 2.00000 40 -20.0680 2.00000 41 -14.5887 2.00000 42 -14.4172 2.00000 43 -14.2989 2.00000 44 -14.2919 2.00000 45 -13.6147 2.00000 46 -13.5170 2.00000 47 -13.2880 2.00000 48 -13.2397 2.00000 49 -12.9755 2.00000 50 -12.9712 2.00000 51 -12.8874 2.00000 52 -12.7493 2.00000 53 -12.4493 2.00000 54 -12.3375 2.00000 55 -11.8104 2.00000 56 -11.7815 2.00000 57 -11.5077 2.00000 58 -11.4670 2.00000 59 -11.3261 2.00000 60 -11.2990 2.00000 61 -11.1890 2.00000 62 -11.1839 2.00000 63 -11.0775 2.00000 64 -10.9666 2.00000 65 -10.8242 2.00000 66 -10.7138 2.00000 67 -10.6983 2.00000 68 -10.6294 2.00000 69 -10.4973 2.00000 70 -10.4373 2.00000 71 -10.1525 2.00000 72 -10.0380 2.00000 73 -9.9833 2.00000 74 -9.9768 2.00000 75 -9.9631 2.00000 76 -9.8801 2.00000 77 -9.8049 2.00000 78 -9.8000 2.00000 79 -9.7023 2.00000 80 -9.6485 2.00000 81 -9.5691 2.00000 82 -9.4807 2.00000 83 -9.4295 2.00000 84 -9.3459 2.00000 85 -9.1182 2.00000 86 -8.8322 2.00000 87 -8.6529 2.00000 88 -8.5498 2.00000 89 -8.5206 2.00000 90 -8.4105 2.00000 91 -8.3602 2.00000 92 -8.3228 2.00000 93 -8.2090 2.00000 94 -8.1806 2.00000 95 -8.0946 2.00000 96 -8.0822 2.00000 97 -8.0109 2.00000 98 -8.0024 2.00000 99 -7.9425 2.00000 100 -7.9304 2.00000 101 -7.8460 2.00000 102 -7.8328 2.00000 103 -7.7744 2.00000 104 -7.7252 2.00000 105 -7.7074 2.00000 106 -7.6199 2.00000 107 -7.6073 2.00000 108 -7.5452 2.00000 109 -7.5363 2.00000 110 -7.5153 2.00000 111 -7.4635 2.00000 112 -7.4628 2.00000 113 -7.4414 2.00000 114 -7.3744 2.00000 115 -7.0080 2.00000 116 -6.9710 2.00000 117 -6.7972 2.00000 118 -6.7934 2.00000 119 -6.7039 2.00000 120 -6.6710 2.00000 121 -6.6643 2.00000 122 -6.6402 2.00000 123 -6.4086 2.00000 124 -6.3862 2.00000 125 -6.2185 2.00000 126 -6.1557 2.00000 127 -6.1166 2.00000 128 -6.0567 2.00000 129 -5.9176 2.00000 130 -5.9162 2.00000 131 -5.8936 2.00000 132 -5.8929 2.00000 133 -5.5693 2.00000 134 -5.5164 2.00000 135 -5.2453 2.00000 136 -5.2255 2.00000 137 -4.9698 2.00000 138 -4.9427 2.00000 139 -4.8656 2.00000 140 -4.7954 2.00000 141 -4.5238 2.00000 142 -4.4713 2.00000 143 -4.3495 2.00000 144 -4.2994 2.00000 145 -4.2351 2.00000 146 -4.2277 2.00000 147 -3.9209 2.00000 148 -3.9154 2.00000 149 -3.7750 2.00000 150 -3.7596 2.00000 151 -3.7044 2.00000 152 -3.6950 2.00000 153 -3.4361 2.00000 154 -3.4042 2.00000 155 -2.4594 2.00000 156 -2.4158 2.00000 157 -2.1794 2.00000 158 -2.1379 2.00000 159 -1.9184 1.96041 160 -1.9030 1.89533 161 -1.4963 0.00000 162 -0.7469 0.00000 163 -0.1712 0.00000 164 0.2352 0.00000 165 0.4970 0.00000 166 0.7141 0.00000 167 1.2093 0.00000 168 1.4640 0.00000 169 1.5438 0.00000 170 1.9484 0.00000 171 2.0943 0.00000 172 2.3086 0.00000 173 2.3808 0.00000 174 2.5506 0.00000 175 2.6261 0.00000 176 2.6875 0.00000 177 2.8105 0.00000 178 2.8722 0.00000 179 3.0683 0.00000 180 3.1272 0.00000 181 3.1609 0.00000 182 3.2642 0.00000 183 3.2990 0.00000 184 3.3293 0.00000 185 3.3927 0.00000 186 3.4157 0.00000 187 3.5314 0.00000 188 3.6725 0.00000 189 3.7705 0.00000 190 3.7817 0.00000 191 3.8609 0.00000 192 3.8986 0.00000 193 4.0275 0.00000 194 4.1065 0.00000 195 4.1549 0.00000 196 4.3250 0.00000 197 4.4481 0.00000 198 4.4855 0.00000 199 4.5213 0.00000 200 4.5973 0.00000 201 4.6521 0.00000 202 4.6876 0.00000 203 4.7878 0.00000 204 4.7982 0.00000 205 4.8048 0.00000 206 5.0019 0.00000 207 5.0351 0.00000 208 5.1729 0.00000 209 5.1740 0.00000 210 5.2540 0.00000 211 5.3809 0.00000 212 5.4142 0.00000 213 5.4394 0.00000 214 5.4760 0.00000 215 5.5654 0.00000 216 5.6011 0.00000 217 5.6933 0.00000 218 5.7168 0.00000 219 5.7692 0.00000 220 5.7954 0.00000 221 5.8954 0.00000 222 5.9104 0.00000 223 6.0113 0.00000 224 6.0606 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3038 2.00000 2 -28.3038 2.00000 3 -26.4529 2.00000 4 -26.4529 2.00000 5 -25.5696 2.00000 6 -25.5696 2.00000 7 -25.3551 2.00000 8 -25.3551 2.00000 9 -25.0925 2.00000 10 -25.0925 2.00000 11 -24.9515 2.00000 12 -24.9515 2.00000 13 -24.5229 2.00000 14 -24.5229 2.00000 15 -24.4291 2.00000 16 -24.4288 2.00000 17 -24.1636 2.00000 18 -24.1636 2.00000 19 -24.1196 2.00000 20 -24.1196 2.00000 21 -23.8886 2.00000 22 -23.8886 2.00000 23 -23.4513 2.00000 24 -23.4513 2.00000 25 -23.1486 2.00000 26 -23.1486 2.00000 27 -22.1575 2.00000 28 -22.1575 2.00000 29 -21.8499 2.00000 30 -21.8499 2.00000 31 -21.5420 2.00000 32 -21.5419 2.00000 33 -21.1913 2.00000 34 -21.1913 2.00000 35 -20.3229 2.00000 36 -20.3226 2.00000 37 -20.2567 2.00000 38 -20.2564 2.00000 39 -20.0986 2.00000 40 -20.0985 2.00000 41 -14.4551 2.00000 42 -14.4551 2.00000 43 -14.2954 2.00000 44 -14.2954 2.00000 45 -13.3776 2.00000 46 -13.3776 2.00000 47 -13.3063 2.00000 48 -13.3063 2.00000 49 -13.0527 2.00000 50 -13.0527 2.00000 51 -12.7261 2.00000 52 -12.7261 2.00000 53 -12.5425 2.00000 54 -12.5425 2.00000 55 -11.6860 2.00000 56 -11.6860 2.00000 57 -11.5387 2.00000 58 -11.5387 2.00000 59 -11.4034 2.00000 60 -11.4034 2.00000 61 -11.2541 2.00000 62 -11.2541 2.00000 63 -11.0833 2.00000 64 -11.0832 2.00000 65 -10.7731 2.00000 66 -10.7730 2.00000 67 -10.6391 2.00000 68 -10.6391 2.00000 69 -10.5660 2.00000 70 -10.5660 2.00000 71 -10.0873 2.00000 72 -10.0873 2.00000 73 -10.0163 2.00000 74 -10.0163 2.00000 75 -9.8975 2.00000 76 -9.8975 2.00000 77 -9.6717 2.00000 78 -9.6717 2.00000 79 -9.6258 2.00000 80 -9.6257 2.00000 81 -9.6068 2.00000 82 -9.6068 2.00000 83 -9.4430 2.00000 84 -9.4430 2.00000 85 -8.9714 2.00000 86 -8.9714 2.00000 87 -8.5946 2.00000 88 -8.5946 2.00000 89 -8.4204 2.00000 90 -8.4204 2.00000 91 -8.3086 2.00000 92 -8.3085 2.00000 93 -8.2515 2.00000 94 -8.2515 2.00000 95 -8.1077 2.00000 96 -8.1077 2.00000 97 -8.0157 2.00000 98 -8.0157 2.00000 99 -7.8874 2.00000 100 -7.8874 2.00000 101 -7.7969 2.00000 102 -7.7969 2.00000 103 -7.6435 2.00000 104 -7.6434 2.00000 105 -7.6106 2.00000 106 -7.6106 2.00000 107 -7.5814 2.00000 108 -7.5813 2.00000 109 -7.5431 2.00000 110 -7.5431 2.00000 111 -7.5233 2.00000 112 -7.5233 2.00000 113 -7.3886 2.00000 114 -7.3886 2.00000 115 -7.0539 2.00000 116 -7.0538 2.00000 117 -6.8515 2.00000 118 -6.8515 2.00000 119 -6.6988 2.00000 120 -6.6987 2.00000 121 -6.6296 2.00000 122 -6.6295 2.00000 123 -6.4227 2.00000 124 -6.4226 2.00000 125 -6.1292 2.00000 126 -6.1292 2.00000 127 -6.0566 2.00000 128 -6.0566 2.00000 129 -5.9193 2.00000 130 -5.9193 2.00000 131 -5.8418 2.00000 132 -5.8418 2.00000 133 -5.4971 2.00000 134 -5.4971 2.00000 135 -5.2590 2.00000 136 -5.2590 2.00000 137 -4.9439 2.00000 138 -4.9438 2.00000 139 -4.7719 2.00000 140 -4.7719 2.00000 141 -4.4899 2.00000 142 -4.4899 2.00000 143 -4.3641 2.00000 144 -4.3641 2.00000 145 -4.2313 2.00000 146 -4.2312 2.00000 147 -3.9158 2.00000 148 -3.9156 2.00000 149 -3.7552 2.00000 150 -3.7550 2.00000 151 -3.7139 2.00000 152 -3.7137 2.00000 153 -3.4269 2.00000 154 -3.4269 2.00000 155 -2.4402 2.00000 156 -2.4400 2.00000 157 -2.1614 2.00000 158 -2.1612 2.00000 159 -1.9077 1.92079 160 -1.9074 1.91935 161 -1.4618 0.00000 162 -1.4618 0.00000 163 0.3430 0.00000 164 0.3430 0.00000 165 0.9664 0.00000 166 0.9664 0.00000 167 1.2027 0.00000 168 1.2027 0.00000 169 1.5647 0.00000 170 1.5647 0.00000 171 1.9369 0.00000 172 1.9369 0.00000 173 2.3998 0.00000 174 2.3998 0.00000 175 2.7652 0.00000 176 2.7652 0.00000 177 2.8786 0.00000 178 2.8786 0.00000 179 3.1234 0.00000 180 3.1234 0.00000 181 3.1548 0.00000 182 3.1548 0.00000 183 3.2495 0.00000 184 3.2495 0.00000 185 3.4405 0.00000 186 3.4405 0.00000 187 3.6092 0.00000 188 3.6092 0.00000 189 3.7478 0.00000 190 3.7478 0.00000 191 3.9158 0.00000 192 3.9158 0.00000 193 4.2244 0.00000 194 4.2244 0.00000 195 4.2782 0.00000 196 4.2782 0.00000 197 4.3486 0.00000 198 4.3486 0.00000 199 4.4739 0.00000 200 4.4739 0.00000 201 4.6754 0.00000 202 4.6754 0.00000 203 4.7963 0.00000 204 4.7963 0.00000 205 4.9105 0.00000 206 4.9105 0.00000 207 5.0032 0.00000 208 5.0032 0.00000 209 5.0635 0.00000 210 5.0635 0.00000 211 5.2988 0.00000 212 5.2989 0.00000 213 5.4716 0.00000 214 5.4717 0.00000 215 5.6145 0.00000 216 5.6146 0.00000 217 5.6577 0.00000 218 5.6577 0.00000 219 5.7419 0.00000 220 5.7420 0.00000 221 5.8429 0.00000 222 5.8429 0.00000 223 5.9092 0.00000 224 5.9093 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3025 2.00000 2 -28.3007 2.00000 3 -26.4533 2.00000 4 -26.4522 2.00000 5 -25.5778 2.00000 6 -25.5583 2.00000 7 -25.3672 2.00000 8 -25.3503 2.00000 9 -25.0937 2.00000 10 -25.0899 2.00000 11 -24.9828 2.00000 12 -24.9398 2.00000 13 -24.5697 2.00000 14 -24.5695 2.00000 15 -24.4286 2.00000 16 -24.4277 2.00000 17 -24.2048 2.00000 18 -24.2029 2.00000 19 -24.0519 2.00000 20 -23.9935 2.00000 21 -23.9176 2.00000 22 -23.8401 2.00000 23 -23.4550 2.00000 24 -23.4534 2.00000 25 -23.1532 2.00000 26 -23.1403 2.00000 27 -22.1570 2.00000 28 -22.1528 2.00000 29 -21.8796 2.00000 30 -21.8666 2.00000 31 -21.5412 2.00000 32 -21.4981 2.00000 33 -21.2207 2.00000 34 -21.1583 2.00000 35 -20.3230 2.00000 36 -20.3106 2.00000 37 -20.2844 2.00000 38 -20.2675 2.00000 39 -20.1109 2.00000 40 -20.0677 2.00000 41 -14.5415 2.00000 42 -14.4987 2.00000 43 -14.3003 2.00000 44 -14.2918 2.00000 45 -13.5017 2.00000 46 -13.4144 2.00000 47 -13.3156 2.00000 48 -13.2792 2.00000 49 -13.0647 2.00000 50 -13.0575 2.00000 51 -12.8535 2.00000 52 -12.7664 2.00000 53 -12.5030 2.00000 54 -12.3276 2.00000 55 -11.7051 2.00000 56 -11.6249 2.00000 57 -11.5533 2.00000 58 -11.5308 2.00000 59 -11.4058 2.00000 60 -11.2514 2.00000 61 -11.2323 2.00000 62 -11.1664 2.00000 63 -11.0135 2.00000 64 -11.0052 2.00000 65 -10.8258 2.00000 66 -10.7326 2.00000 67 -10.7187 2.00000 68 -10.6089 2.00000 69 -10.5428 2.00000 70 -10.4729 2.00000 71 -10.0547 2.00000 72 -10.0531 2.00000 73 -9.9966 2.00000 74 -9.9730 2.00000 75 -9.9057 2.00000 76 -9.9005 2.00000 77 -9.8450 2.00000 78 -9.7454 2.00000 79 -9.6996 2.00000 80 -9.6112 2.00000 81 -9.5690 2.00000 82 -9.5337 2.00000 83 -9.4273 2.00000 84 -9.3527 2.00000 85 -9.0399 2.00000 86 -9.0346 2.00000 87 -8.6633 2.00000 88 -8.5345 2.00000 89 -8.4842 2.00000 90 -8.4285 2.00000 91 -8.3946 2.00000 92 -8.3361 2.00000 93 -8.2089 2.00000 94 -8.1600 2.00000 95 -8.1272 2.00000 96 -8.0654 2.00000 97 -8.0151 2.00000 98 -7.9826 2.00000 99 -7.9465 2.00000 100 -7.8987 2.00000 101 -7.8122 2.00000 102 -7.7904 2.00000 103 -7.6978 2.00000 104 -7.6921 2.00000 105 -7.6613 2.00000 106 -7.6409 2.00000 107 -7.5826 2.00000 108 -7.5705 2.00000 109 -7.5348 2.00000 110 -7.5253 2.00000 111 -7.4740 2.00000 112 -7.4510 2.00000 113 -7.4170 2.00000 114 -7.4019 2.00000 115 -7.1033 2.00000 116 -7.0358 2.00000 117 -6.8948 2.00000 118 -6.7938 2.00000 119 -6.7020 2.00000 120 -6.6775 2.00000 121 -6.6361 2.00000 122 -6.5732 2.00000 123 -6.4386 2.00000 124 -6.2824 2.00000 125 -6.1948 2.00000 126 -6.1689 2.00000 127 -6.1513 2.00000 128 -6.1041 2.00000 129 -5.9308 2.00000 130 -5.9165 2.00000 131 -5.8893 2.00000 132 -5.8820 2.00000 133 -5.5947 2.00000 134 -5.4766 2.00000 135 -5.2323 2.00000 136 -5.2226 2.00000 137 -4.9668 2.00000 138 -4.9386 2.00000 139 -4.8377 2.00000 140 -4.8260 2.00000 141 -4.5168 2.00000 142 -4.4720 2.00000 143 -4.3747 2.00000 144 -4.3063 2.00000 145 -4.2253 2.00000 146 -4.2152 2.00000 147 -3.9282 2.00000 148 -3.9039 2.00000 149 -3.7941 2.00000 150 -3.7491 2.00000 151 -3.7271 2.00000 152 -3.6881 2.00000 153 -3.4196 2.00000 154 -3.4104 2.00000 155 -2.4744 2.00000 156 -2.4114 2.00000 157 -2.1780 2.00000 158 -2.1309 2.00000 159 -1.9111 1.93590 160 -1.9074 1.91964 161 -1.1742 0.00000 162 -1.1616 0.00000 163 -0.1994 0.00000 164 -0.0040 0.00000 165 0.7825 0.00000 166 0.9397 0.00000 167 1.2732 0.00000 168 1.6592 0.00000 169 1.7287 0.00000 170 1.7867 0.00000 171 1.9766 0.00000 172 2.0193 0.00000 173 2.4725 0.00000 174 2.5558 0.00000 175 2.5775 0.00000 176 2.7491 0.00000 177 2.8126 0.00000 178 2.8294 0.00000 179 2.9633 0.00000 180 2.9909 0.00000 181 3.2102 0.00000 182 3.2584 0.00000 183 3.2664 0.00000 184 3.3334 0.00000 185 3.3872 0.00000 186 3.4016 0.00000 187 3.5665 0.00000 188 3.5970 0.00000 189 3.6740 0.00000 190 3.7489 0.00000 191 3.8672 0.00000 192 3.8876 0.00000 193 4.0132 0.00000 194 4.1596 0.00000 195 4.2597 0.00000 196 4.3161 0.00000 197 4.4012 0.00000 198 4.4753 0.00000 199 4.5099 0.00000 200 4.5252 0.00000 201 4.7117 0.00000 202 4.7822 0.00000 203 4.8423 0.00000 204 4.9125 0.00000 205 4.9441 0.00000 206 5.0160 0.00000 207 5.0530 0.00000 208 5.1041 0.00000 209 5.2407 0.00000 210 5.2407 0.00000 211 5.3055 0.00000 212 5.4181 0.00000 213 5.4710 0.00000 214 5.4941 0.00000 215 5.5556 0.00000 216 5.5825 0.00000 217 5.6683 0.00000 218 5.6766 0.00000 219 5.7091 0.00000 220 5.7801 0.00000 221 5.7891 0.00000 222 5.9086 0.00000 223 5.9145 0.00000 224 5.9817 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.956 0.000 0.012 -0.007 0.001 0.025 -0.015 0.000 0.000 6.920 0.001 -0.000 10.354 0.001 -0.001 0.002 0.012 0.001 6.921 0.001 0.001 10.355 0.001 -0.002 -0.007 -0.000 0.001 6.920 -0.001 0.001 10.353 0.000 0.001 10.354 0.001 -0.001 14.571 0.001 -0.001 0.006 0.025 0.001 10.355 0.001 0.001 14.573 0.002 -0.004 -0.015 -0.001 0.001 10.353 -0.001 0.002 14.570 -0.000 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.000 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.909 -0.042 -0.001 -0.044 0.025 -0.000 0.005 -0.004 0.009 0.007 -0.009 -0.014 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.098 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.001 0.003 0.099 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.025 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.007 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.009 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.014 0.001 -0.000 0.021 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289370 Edisp (eV): -5.19815 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78470.87356 78516.06577-85086.20911 -247.92718 602.57634 99.13083 Hartree 83247.80172 83460.78460-77530.21573 -96.68890 278.78274 79.52218 E(xc) -1469.75783 -1470.72443 -1472.65025 -0.86496 1.68876 0.15362 Local ************************158286.29012 306.70274 -799.54597 -179.55825 n-local -844.27781 -838.14408 -852.44201 -1.74334 2.62696 0.74081 augment 205.60145 212.44139 217.79627 2.40561 -5.42294 0.18530 Kinetic 6048.02039 6132.01143 6228.05844 37.67551 -80.34092 0.87683 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70372 -6.80558 -5.78277 0.02288 0.19531 -0.03004 ------------------------------------------------------------------------------------- Total 3.17511 -3.26281 -2.41640 -0.41765 0.56029 1.02128 in kB 2.74076 -2.81647 -2.08584 -0.36051 0.48365 0.88157 external pressure = -0.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.435E+01 -.300E+01 0.147E+03 -.350E+01 0.295E+01 -.149E+03 -.900E+00 0.195E-01 0.150E+01 -.776E-04 0.859E-03 0.142E-02 0.435E+01 -.300E+01 0.147E+03 -.350E+01 0.295E+01 -.149E+03 -.900E+00 0.195E-01 0.150E+01 0.170E-03 -.638E-03 0.127E-02 0.333E+01 -.326E+01 -.279E+03 -.343E+01 0.261E+01 0.278E+03 0.718E-01 0.598E+00 0.119E+01 0.388E-03 0.510E-04 0.295E-02 0.333E+01 -.326E+01 -.279E+03 -.343E+01 0.261E+01 0.278E+03 0.718E-01 0.598E+00 0.119E+01 0.390E-03 0.190E-04 0.294E-02 -.258E+01 -.973E+01 -.283E+03 0.186E+01 0.116E+02 0.278E+03 0.648E+00 -.188E+01 0.532E+01 0.103E-02 0.154E-02 0.124E-02 0.375E+01 0.746E+01 0.990E+03 -.523E+01 -.977E+01 -.996E+03 0.149E+01 0.241E+01 0.614E+01 -.241E-02 -.288E-02 0.643E-02 -.258E+01 -.973E+01 -.283E+03 0.186E+01 0.116E+02 0.278E+03 0.648E+00 -.188E+01 0.532E+01 0.983E-03 0.128E-02 0.938E-03 0.375E+01 0.746E+01 0.990E+03 -.523E+01 -.977E+01 -.996E+03 0.149E+01 0.241E+01 0.614E+01 -.283E-02 -.335E-02 0.139E-01 -.185E+03 0.109E+03 -.191E+03 0.221E+03 -.130E+03 0.182E+03 -.355E+02 0.213E+02 0.932E+01 -.202E-02 0.218E-02 0.592E-02 0.207E+03 -.166E+03 0.110E+04 -.238E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.144E+02 -.847E-02 0.551E-02 0.691E-02 -.185E+03 0.109E+03 -.191E+03 0.221E+03 -.130E+03 0.182E+03 -.355E+02 0.213E+02 0.932E+01 -.204E-02 0.224E-02 0.633E-02 0.207E+03 -.166E+03 0.110E+04 -.238E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.144E+02 -.290E-02 -.327E-02 0.650E-02 -.277E+02 -.938E+02 -.831E+03 0.304E+02 0.106E+03 0.863E+03 -.261E+01 -.120E+02 -.324E+02 -.404E-02 0.165E-02 0.481E-02 -.176E+00 0.218E+03 0.127E+04 -.198E-01 -.256E+03 -.131E+04 0.206E+00 0.384E+02 0.377E+02 -.154E-02 0.178E-02 0.607E-02 -.277E+02 -.938E+02 -.831E+03 0.304E+02 0.106E+03 0.863E+03 -.261E+01 -.120E+02 -.324E+02 -.406E-02 0.150E-02 0.473E-02 -.175E+00 0.218E+03 0.127E+04 -.198E-01 -.256E+03 -.131E+04 0.206E+00 0.384E+02 0.377E+02 -.163E-02 -.807E-02 0.106E-02 0.130E+01 -.193E+03 0.758E+02 -.206E+01 0.230E+03 -.109E+03 0.746E+00 -.377E+02 0.334E+02 -.447E-02 -.637E-02 0.234E-02 0.560E+02 0.116E+03 0.499E+03 -.619E+02 -.130E+03 -.469E+03 0.589E+01 0.144E+02 -.302E+02 0.234E-02 0.939E-03 0.786E-02 0.130E+01 -.193E+03 0.758E+02 -.206E+01 0.230E+03 -.109E+03 0.746E+00 -.377E+02 0.334E+02 -.460E-02 -.716E-02 0.225E-02 0.560E+02 0.116E+03 0.499E+03 -.619E+02 -.130E+03 -.469E+03 0.589E+01 0.144E+02 -.302E+02 0.726E-03 -.464E-02 0.171E-01 0.177E+03 0.143E+03 -.245E+03 -.210E+03 -.169E+03 0.240E+03 0.328E+02 0.269E+02 0.498E+01 -.146E-02 -.225E-02 0.101E-01 -.248E+03 -.913E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.182E+02 0.626E+01 0.386E-02 0.207E-02 0.733E-02 0.177E+03 0.143E+03 -.245E+03 -.210E+03 -.169E+03 0.240E+03 0.328E+02 0.269E+02 0.498E+01 -.153E-02 -.228E-02 0.964E-02 -.248E+03 -.913E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.182E+02 0.626E+01 0.103E-01 0.714E-02 0.924E-02 -.237E+02 -.237E+02 0.237E+03 0.166E+02 0.249E+02 -.277E+03 0.708E+01 -.116E+01 0.395E+02 -.742E-03 0.663E-02 0.142E-02 0.299E+02 0.367E+02 0.572E+03 -.239E+02 -.470E+02 -.545E+03 -.603E+01 0.103E+02 -.269E+02 -.120E-02 0.427E-02 0.703E-02 -.237E+02 -.237E+02 0.237E+03 0.166E+02 0.249E+02 -.277E+03 0.708E+01 -.116E+01 0.395E+02 -.118E-02 0.501E-02 0.232E-02 0.299E+02 0.367E+02 0.572E+03 -.239E+02 -.470E+02 -.545E+03 -.603E+01 0.103E+02 -.269E+02 0.220E-02 -.260E-02 0.578E-02 -.283E+02 0.352E+02 0.619E+02 0.657E+02 -.537E+02 -.501E+02 -.375E+02 0.187E+02 -.118E+02 -.724E-02 -.645E-02 -.113E-02 0.521E+02 -.582E+02 0.791E+03 -.787E+02 0.701E+02 -.785E+03 0.266E+02 -.120E+02 -.663E+01 -.369E-02 -.879E-02 0.729E-02 -.283E+02 0.352E+02 0.619E+02 0.657E+02 -.537E+02 -.501E+02 -.375E+02 0.187E+02 -.118E+02 -.759E-02 -.490E-02 -.145E-02 0.521E+02 -.582E+02 0.791E+03 -.787E+02 0.701E+02 -.785E+03 0.266E+02 -.120E+02 -.663E+01 -.667E-03 0.824E-03 0.683E-02 0.395E+02 -.204E+02 0.196E+03 -.587E+02 0.374E+02 -.168E+03 0.191E+02 -.171E+02 -.278E+02 0.304E-02 -.493E-02 0.520E-02 -.494E+02 -.957E+01 0.492E+03 0.342E+02 -.601E+01 -.468E+03 0.152E+02 0.155E+02 -.246E+02 -.223E-02 0.187E-02 0.806E-02 0.395E+02 -.204E+02 0.196E+03 -.587E+02 0.374E+02 -.168E+03 0.191E+02 -.171E+02 -.278E+02 0.305E-02 -.648E-02 0.148E-02 -.495E+02 -.957E+01 0.492E+03 0.342E+02 -.601E+01 -.468E+03 0.152E+02 0.155E+02 -.246E+02 0.311E-03 0.117E-02 0.119E-01 0.710E+01 0.661E+00 -.742E+03 -.243E+02 0.929E+00 0.769E+03 0.173E+02 -.154E+01 -.269E+02 -.401E-02 -.208E-02 0.716E-02 0.102E+02 0.217E+01 -.108E+04 -.266E+02 0.173E+02 0.110E+04 0.164E+02 -.194E+02 -.279E+02 0.499E-02 -.173E-02 0.658E-02 0.710E+01 0.661E+00 -.742E+03 -.243E+02 0.929E+00 0.769E+03 0.173E+02 -.154E+01 -.269E+02 -.402E-02 -.220E-02 0.723E-02 0.102E+02 0.217E+01 -.108E+04 -.266E+02 0.173E+02 0.110E+04 0.164E+02 -.194E+02 -.279E+02 0.499E-02 -.177E-02 0.652E-02 0.479E+01 -.160E+01 -.808E+03 0.880E+01 0.359E+01 0.836E+03 -.136E+02 -.200E+01 -.289E+02 0.972E-02 0.435E-02 0.864E-02 -.301E+02 0.151E+02 -.105E+04 0.670E+02 -.645E+01 0.106E+04 -.369E+02 -.858E+01 -.516E+01 0.270E-02 0.856E-03 0.475E-02 0.479E+01 -.160E+01 -.808E+03 0.880E+01 0.359E+01 0.836E+03 -.136E+02 -.200E+01 -.289E+02 0.971E-02 0.447E-02 0.858E-02 -.301E+02 0.151E+02 -.105E+04 0.670E+02 -.645E+01 0.106E+04 -.369E+02 -.858E+01 -.516E+01 0.270E-02 0.877E-03 0.480E-02 -.880E+01 -.435E+02 -.108E+04 0.184E+02 0.564E+02 0.105E+04 -.961E+01 -.129E+02 0.384E+02 0.104E-01 -.277E-02 0.899E-02 0.868E+01 0.674E+00 -.441E+03 -.949E+01 0.548E+01 0.469E+03 0.825E+00 -.616E+01 -.286E+02 0.516E-04 0.705E-02 0.276E-02 -.880E+01 -.435E+02 -.108E+04 0.184E+02 0.564E+02 0.105E+04 -.961E+01 -.129E+02 0.384E+02 0.104E-01 -.274E-02 0.898E-02 0.868E+01 0.674E+00 -.441E+03 -.949E+01 0.548E+01 0.469E+03 0.825E+00 -.616E+01 -.286E+02 0.242E-04 0.722E-02 0.302E-02 0.132E+02 -.468E+02 -.273E+02 -.156E+02 0.524E+02 0.330E+02 0.243E+01 -.558E+01 -.565E+01 0.123E-03 0.348E-04 -.510E-03 0.249E+01 0.176E+02 0.171E+03 -.602E+00 -.208E+02 -.176E+03 -.194E+01 0.311E+01 0.489E+01 -.992E-03 0.121E-02 0.230E-02 0.132E+02 -.468E+02 -.273E+02 -.156E+02 0.524E+02 0.330E+02 0.243E+01 -.558E+01 -.565E+01 0.964E-04 -.711E-04 -.352E-03 0.249E+01 0.176E+02 0.171E+03 -.602E+00 -.208E+02 -.176E+03 -.194E+01 0.311E+01 0.489E+01 0.246E-03 -.437E-03 0.147E-02 -.446E+02 0.348E+02 -.291E+01 0.500E+02 -.398E+02 0.649E+01 -.535E+01 0.507E+01 -.357E+01 0.110E-03 0.233E-03 -.971E-05 0.367E+02 -.211E+02 0.127E+03 -.416E+02 0.260E+02 -.129E+03 0.483E+01 -.490E+01 0.193E+01 -.240E-03 0.665E-03 0.115E-02 -.446E+02 0.348E+02 -.291E+01 0.500E+02 -.398E+02 0.649E+01 -.535E+01 0.507E+01 -.357E+01 0.395E-04 -.247E-04 0.595E-04 0.367E+02 -.211E+02 0.127E+03 -.416E+02 0.260E+02 -.129E+03 0.483E+01 -.490E+01 0.193E+01 0.236E-03 -.817E-03 0.181E-02 0.604E+02 0.347E+02 0.595E+02 -.669E+02 -.385E+02 -.632E+02 0.643E+01 0.376E+01 0.372E+01 0.601E-04 -.124E-03 0.120E-03 -.380E+02 -.207E+02 0.116E+03 0.445E+02 0.242E+02 -.115E+03 -.644E+01 -.345E+01 -.808E+00 -.421E-03 -.845E-03 0.177E-02 0.604E+02 0.347E+02 0.595E+02 -.669E+02 -.385E+02 -.632E+02 0.643E+01 0.376E+01 0.372E+01 -.141E-04 0.215E-03 0.919E-04 -.380E+02 -.207E+02 0.116E+03 0.445E+02 0.242E+02 -.115E+03 -.644E+01 -.345E+01 -.808E+00 0.502E-03 0.573E-03 0.111E-02 0.269E+02 -.632E+02 -.417E+01 -.293E+02 0.708E+02 0.596E+01 0.240E+01 -.768E+01 -.178E+01 -.333E-03 -.166E-03 -.336E-03 -.129E+02 0.282E+02 0.194E+03 0.138E+02 -.342E+02 -.198E+03 -.945E+00 0.600E+01 0.452E+01 -.415E-03 -.409E-03 0.160E-02 0.269E+02 -.632E+02 -.417E+01 -.293E+02 0.708E+02 0.596E+01 0.240E+01 -.768E+01 -.178E+01 -.382E-03 0.407E-05 -.515E-03 -.129E+02 0.282E+02 0.194E+03 0.138E+02 -.342E+02 -.198E+03 -.945E+00 0.600E+01 0.452E+01 0.336E-03 0.200E-02 0.163E-02 -.670E+02 -.281E+01 0.636E+02 0.747E+02 0.217E+01 -.656E+02 -.760E+01 0.581E+00 0.204E+01 -.418E-04 -.100E-03 0.975E-03 -.243E+01 -.237E+01 0.157E+03 -.458E+00 0.288E+01 -.162E+03 0.286E+01 -.446E+00 0.461E+01 -.790E-04 0.456E-04 0.144E-02 -.670E+02 -.281E+01 0.636E+02 0.747E+02 0.217E+01 -.656E+02 -.760E+01 0.581E+00 0.204E+01 -.207E-03 -.380E-03 0.262E-03 -.243E+01 -.237E+01 0.157E+03 -.458E+00 0.288E+01 -.162E+03 0.286E+01 -.446E+00 0.461E+01 0.107E-02 -.856E-04 0.275E-02 0.328E+02 0.364E+02 0.810E+02 -.354E+02 -.410E+02 -.849E+02 0.273E+01 0.463E+01 0.390E+01 0.172E-03 -.148E-03 0.159E-02 -.608E+02 -.409E+02 0.106E+03 0.676E+02 0.453E+02 -.107E+03 -.676E+01 -.436E+01 0.121E+01 -.120E-03 -.803E-04 0.105E-02 0.328E+02 0.364E+02 0.810E+02 -.354E+02 -.410E+02 -.849E+02 0.273E+01 0.463E+01 0.390E+01 0.274E-03 -.188E-03 0.554E-03 -.608E+02 -.409E+02 0.106E+03 0.676E+02 0.453E+02 -.107E+03 -.676E+01 -.436E+01 0.121E+01 0.171E-04 0.154E-03 0.148E-02 0.428E+01 -.163E+02 -.469E+02 -.551E+01 0.202E+02 0.418E+02 0.123E+01 -.394E+01 0.509E+01 -.241E-03 0.207E-03 0.426E-03 0.163E+02 0.667E+02 -.153E+03 -.172E+02 -.741E+02 0.151E+03 0.893E+00 0.745E+01 0.194E+01 0.410E-03 0.834E-03 0.166E-02 0.428E+01 -.163E+02 -.469E+02 -.551E+01 0.202E+02 0.418E+02 0.123E+01 -.394E+01 0.509E+01 -.243E-03 0.184E-03 0.456E-03 0.163E+02 0.667E+02 -.153E+03 -.172E+02 -.741E+02 0.151E+03 0.893E+00 0.745E+01 0.194E+01 0.409E-03 0.835E-03 0.164E-02 -.501E+02 0.159E+02 -.943E+02 0.563E+02 -.199E+02 0.926E+02 -.616E+01 0.393E+01 0.180E+01 -.192E-05 -.359E-03 0.846E-03 -.491E+02 -.145E+02 -.139E+03 0.550E+02 0.165E+02 0.136E+03 -.588E+01 -.198E+01 0.372E+01 -.454E-03 -.360E-03 0.168E-02 -.501E+02 0.159E+02 -.943E+02 0.563E+02 -.199E+02 0.926E+02 -.616E+01 0.393E+01 0.180E+01 -.489E-05 -.387E-03 0.853E-03 -.491E+02 -.145E+02 -.139E+03 0.550E+02 0.165E+02 0.136E+03 -.588E+01 -.198E+01 0.372E+01 -.455E-03 -.369E-03 0.167E-02 0.396E+02 0.189E+02 -.113E+03 -.449E+02 -.229E+02 0.111E+03 0.531E+01 0.399E+01 0.143E+01 -.399E-03 -.404E-03 0.899E-03 0.693E+02 -.257E+02 -.219E+03 -.763E+02 0.282E+02 0.222E+03 0.699E+01 -.264E+01 -.369E+01 -.560E-04 -.103E-03 0.152E-02 0.396E+02 0.189E+02 -.113E+03 -.449E+02 -.229E+02 0.111E+03 0.531E+01 0.399E+01 0.143E+01 -.400E-03 -.380E-03 0.894E-03 0.693E+02 -.257E+02 -.219E+03 -.763E+02 0.282E+02 0.222E+03 0.699E+01 -.264E+01 -.369E+01 -.564E-04 -.993E-04 0.153E-02 -.296E+01 -.211E+02 -.483E+02 0.410E+01 0.254E+02 0.424E+02 -.108E+01 -.425E+01 0.578E+01 0.435E-03 0.531E-03 0.733E-03 0.845E+01 0.482E+02 -.129E+03 -.103E+02 -.540E+02 0.125E+03 0.186E+01 0.582E+01 0.408E+01 0.313E-04 0.264E-03 0.152E-02 -.296E+01 -.211E+02 -.483E+02 0.410E+01 0.254E+02 0.424E+02 -.108E+01 -.425E+01 0.578E+01 0.431E-03 0.554E-03 0.704E-03 0.845E+01 0.482E+02 -.129E+03 -.103E+02 -.540E+02 0.125E+03 0.186E+01 0.582E+01 0.408E+01 0.303E-04 0.263E-03 0.153E-02 0.708E+02 -.237E+02 -.226E+03 -.777E+02 0.259E+02 0.230E+03 0.697E+01 -.213E+01 -.414E+01 0.275E-03 -.157E-03 0.149E-02 0.378E+02 0.232E+01 -.923E+00 -.442E+02 -.286E+01 -.407E+01 0.638E+01 0.546E+00 0.496E+01 -.139E-03 0.948E-04 -.217E-04 0.708E+02 -.237E+02 -.226E+03 -.777E+02 0.259E+02 0.230E+03 0.697E+01 -.213E+01 -.414E+01 0.275E-03 -.154E-03 0.148E-02 0.378E+02 0.232E+01 -.923E+00 -.442E+02 -.286E+01 -.407E+01 0.638E+01 0.546E+00 0.496E+01 -.149E-03 0.135E-03 0.406E-04 -.535E+02 0.353E+02 -.237E+03 0.587E+02 -.393E+02 0.242E+03 -.526E+01 0.400E+01 -.511E+01 -.854E-04 0.295E-03 0.638E-03 -.333E+02 0.160E+02 -.138E+02 0.397E+02 -.181E+02 0.100E+02 -.639E+01 0.208E+01 0.374E+01 0.221E-03 0.270E-03 0.233E-03 -.535E+02 0.353E+02 -.237E+03 0.587E+02 -.393E+02 0.242E+03 -.526E+01 0.400E+01 -.511E+01 -.854E-04 0.292E-03 0.638E-03 -.333E+02 0.160E+02 -.138E+02 0.397E+02 -.181E+02 0.100E+02 -.639E+01 0.208E+01 0.374E+01 0.222E-03 0.239E-03 0.162E-03 ----------------------------------------------------------------------------------------------- 0.103E+02 0.444E+02 0.901E+02 0.796E-12 0.227E-12 -.104E-11 -.103E+02 -.444E+02 -.905E+02 0.784E-02 -.115E-01 0.317E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09040 -0.10289 15.10139 -0.025621 -0.032597 0.053850 3.51483 4.84740 15.10139 -0.025621 -0.032597 0.053850 6.86255 9.11167 21.21128 -0.024012 -0.071811 -0.020793 3.25732 4.16138 21.21128 -0.024012 -0.071811 -0.020793 3.14028 8.11533 18.87230 -0.063698 -0.055295 0.100627 3.86559 1.66178 12.58347 0.005977 0.095426 -0.068978 6.74551 3.16504 18.87230 -0.063698 -0.055295 0.100627 0.26035 6.61208 12.58347 0.005977 0.095426 -0.068978 0.77401 2.35039 18.69474 0.014697 -0.004557 0.010418 6.43006 7.64718 12.38928 0.034853 -0.042965 0.023078 4.37925 7.30069 18.69474 0.014697 -0.004557 0.010418 2.82483 2.69688 12.38928 0.034853 -0.042965 0.023078 3.18981 8.73196 20.29472 0.039126 0.006781 -0.004215 3.85803 0.61400 11.59298 0.004603 -0.017887 0.005399 6.79504 3.78167 20.29472 0.039126 0.006781 -0.004215 0.25279 5.56430 11.59298 0.004603 -0.017887 0.005399 3.05989 9.19144 17.91341 -0.017994 0.079573 -0.111406 3.62365 1.02360 13.99575 -0.023959 -0.017893 0.005380 6.66513 4.24115 17.91341 -0.017994 0.079573 -0.111406 0.01842 5.97389 13.99575 -0.023959 -0.017893 0.005380 1.96779 7.19388 18.85850 0.014312 -0.013477 -0.023597 5.21525 2.34364 12.69435 -0.050911 -0.044069 -0.011439 5.57303 2.24359 18.85850 0.014312 -0.013477 -0.023597 1.61002 7.29394 12.69435 -0.050911 -0.044069 -0.011439 1.36084 0.76541 16.34845 -0.008504 0.016942 0.009190 5.40036 8.94628 14.32523 0.030144 -0.016545 0.042172 4.96607 5.71570 16.34845 -0.008504 0.016942 0.009190 1.79513 3.99599 14.32523 0.030144 -0.016545 0.042172 2.19171 4.91888 16.90468 -0.033641 0.137796 0.019448 4.84389 4.80389 13.64802 0.012075 -0.025726 -0.045795 5.79694 -0.03141 16.90468 -0.033641 0.137796 0.019448 1.23865 9.75418 13.64802 0.012075 -0.025726 -0.045795 0.54486 7.83943 15.78262 -0.101353 0.004524 -0.005769 6.62962 1.93091 14.73905 0.001499 -0.046197 0.069121 4.15009 2.88913 15.78262 -0.101353 0.004524 -0.005769 3.02439 6.88121 14.73905 0.001499 -0.046197 0.069121 1.13124 0.60198 20.56319 -0.001823 0.024311 0.040124 1.25214 7.91870 21.91890 -0.010926 -0.029753 -0.040880 4.73648 5.55228 20.56319 -0.001823 0.024311 0.040124 4.85738 2.96840 21.91890 -0.010926 -0.029753 -0.040880 1.60838 5.37121 20.78663 0.028943 -0.010811 -0.016105 1.96752 2.71240 22.11173 -0.012337 0.050314 0.004117 5.21361 0.42091 20.78663 0.028943 -0.010811 -0.016105 5.57276 7.66269 22.11173 -0.012337 0.050314 0.004117 3.35965 5.14170 23.11004 0.047045 -0.005032 0.049099 3.20272 3.17404 19.48115 0.009585 0.013430 0.000267 6.96489 0.19140 23.11004 0.047045 -0.005032 0.049099 6.80795 8.12433 19.48115 0.009585 0.013430 0.000267 1.08373 1.40631 17.02821 -0.015723 0.031128 0.036444 5.73427 8.42814 13.49636 -0.043838 -0.025756 -0.043356 4.68897 6.35660 17.02821 -0.015723 0.031128 0.036444 2.12904 3.47785 13.49636 -0.043838 -0.025756 -0.043356 1.99350 0.16844 16.79716 0.004081 -0.015921 -0.004377 4.72874 9.63973 14.04111 -0.049354 -0.008878 0.009691 5.59874 5.11873 16.79716 0.004081 -0.015921 -0.004377 1.12350 4.68943 14.04111 -0.049354 -0.008878 0.009691 1.42281 4.49879 16.47179 -0.038864 -0.053719 -0.026239 5.72628 5.25901 13.75428 0.037950 0.010822 0.001287 5.02805 9.44909 16.47179 -0.038864 -0.053719 -0.026239 2.12105 0.30871 13.75428 0.037950 0.010822 0.001287 1.88757 5.82750 17.10661 0.004550 -0.064947 -0.035356 4.98361 4.00849 13.06539 -0.006605 -0.010931 0.034830 5.49280 0.87720 17.10661 0.004550 -0.064947 -0.035356 1.37837 8.95879 13.06539 -0.006605 -0.010931 0.034830 1.49475 7.76351 15.52097 0.032197 -0.031672 0.014806 6.07831 2.03376 13.85122 -0.037106 0.041158 -0.053067 5.09999 2.81321 15.52097 0.032197 -0.031672 0.014806 2.47308 6.98405 13.85122 -0.037106 0.041158 -0.053067 0.14545 7.12690 15.16625 0.120101 0.050328 0.028934 0.23261 2.45794 14.58432 0.048338 0.036313 -0.019148 3.75068 2.17660 15.16625 0.120101 0.050328 0.028934 3.83784 7.40823 14.58432 0.048338 0.036313 -0.019148 0.94736 1.21433 19.76714 -0.012044 -0.019634 -0.004235 1.14526 6.96738 21.65834 -0.009666 0.077712 0.121250 4.55259 6.16463 19.76714 -0.012044 -0.019634 -0.004235 4.75050 2.01708 21.65834 -0.009666 0.077712 0.121250 1.94465 0.08210 20.31525 0.027520 -0.045670 0.046745 2.06378 8.18244 21.38967 0.015376 0.004451 -0.024238 5.54989 5.03239 20.31525 0.027520 -0.045670 0.046745 5.66902 3.23215 21.38967 0.015376 0.004451 -0.024238 0.81778 4.77844 20.55646 0.017241 0.003819 0.015950 1.14374 3.01378 22.53276 0.017047 -0.053748 -0.046835 4.42302 -0.17186 20.55646 0.017241 0.003819 0.015950 4.74898 7.96407 22.53276 0.017047 -0.053748 -0.046835 1.75160 5.95616 19.98199 0.079034 0.066873 -0.077737 1.69201 1.92440 21.55635 -0.005273 0.007940 -0.004235 5.35684 1.00587 19.98199 0.079034 0.066873 -0.077737 5.29724 6.87469 21.55635 -0.005273 0.007940 -0.004235 2.55769 5.37203 23.61110 -0.013783 0.049601 0.003669 2.43327 3.10486 18.87319 -0.059853 0.024612 -0.012860 6.16292 0.42174 23.61110 -0.013783 0.049601 0.003669 6.03851 8.05516 18.87319 -0.059853 0.024612 -0.012860 0.34812 -0.27489 23.72805 -0.024428 -0.035409 -0.022939 0.41921 7.85667 18.99468 0.045021 -0.032953 -0.022297 3.95335 4.67541 23.72805 -0.024428 -0.035409 -0.022939 4.02445 2.90637 18.99468 0.045021 -0.032953 -0.022297 ----------------------------------------------------------------------------------- total drift: -0.004568 0.004691 -0.001360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4890495265 eV energy without entropy= -504.4722080903 energy(sigma->0) = -504.48062881 d Force = 0.2775288E-02[-0.443E-04, 0.559E-02] d Energy = 0.2827374E-02-0.521E-04 d Force =-0.2001160E+02[-0.200E+02,-0.200E+02] d Ewald =-0.2001157E+02-0.289E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5591517E-03 (-0.1674666E+00) number of electron 319.9999992 magnetization augmentation part 24.2841874 magnetization free energy = -0.499291463471E+03 energy without entropy= -0.499275389266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3306114E-02 (-0.3281956E-02) number of electron 319.9999992 magnetization augmentation part 24.2705598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 0.7580 free energy = -0.499294769585E+03 energy without entropy= -0.499275611408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1634777E-02 (-0.1984337E-03) number of electron 319.9999992 magnetization augmentation part 24.3047070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.0929 0.2155 free energy = -0.499296404362E+03 energy without entropy= -0.499287021596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2286281E-02 (-0.9173914E-04) number of electron 319.9999992 magnetization augmentation part 24.2815624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 1.9772 1.0131 0.2120 free energy = -0.499294118081E+03 energy without entropy= -0.499277381969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1593889E-04 (-0.5615883E-04) number of electron 319.9999992 magnetization augmentation part 24.2810456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 2.0871 0.2124 0.7808 0.9649 free energy = -0.499294134020E+03 energy without entropy= -0.499277187346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2081453E-04 (-0.4415123E-04) number of electron 319.9999992 magnetization augmentation part 24.2814472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 2.1343 0.9558 0.9558 0.2112 0.2277 free energy = -0.499294154835E+03 energy without entropy= -0.499277353045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2303334E-04 (-0.3091398E-04) number of electron 319.9999992 magnetization augmentation part 24.2816886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.3041 1.2596 1.2596 0.7787 0.2125 0.1912 free energy = -0.499294131801E+03 energy without entropy= -0.499277392434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1195040E-06 (-0.1762921E-05) number of electron 319.9999992 magnetization augmentation part 24.2816886 magnetization free energy = -0.499294131921E+03 energy without entropy= -0.499277449530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5047 2 -41.5047 3 -44.5545 4 -44.5545 5 -99.8621 6 -96.0211 7 -99.8621 8 -96.0213 9 -79.6236 10 -75.7267 11 -79.6236 12 -75.7268 13 -79.8460 14 -75.3255 15 -79.8460 16 -75.3255 17 -79.1986 18 -76.1485 19 -79.1986 20 -76.1486 21 -79.5685 22 -75.9669 23 -79.5685 24 -75.9668 25 -78.3907 26 -77.0340 27 -78.3907 28 -77.0339 29 -78.7186 30 -76.5332 31 -78.7186 32 -76.5332 33 -77.4157 34 -77.4140 35 -77.4157 36 -77.4140 37 -80.5512 38 -80.5083 39 -80.5512 40 -80.5083 41 -80.5237 42 -80.8249 43 -80.5237 44 -80.8249 45 -81.7870 46 -79.8457 47 -81.7870 48 -79.8457 49 -42.3392 50 -39.5680 51 -42.3392 52 -39.5679 53 -42.1162 54 -40.1499 55 -42.1162 56 -40.1499 57 -42.4215 58 -39.7891 59 -42.4215 60 -39.7891 61 -42.4973 62 -39.7682 63 -42.4973 64 -39.7682 65 -41.1080 66 -39.6415 67 -41.1079 68 -39.6415 69 -40.2167 70 -41.1777 71 -40.2167 72 -41.1777 73 -43.2936 74 -44.0584 75 -43.2936 76 -44.0584 77 -43.8915 78 -43.7204 79 -43.8915 80 -43.7204 81 -43.4625 82 -44.9167 83 -43.4625 84 -44.9167 85 -43.6052 86 -43.8354 87 -43.6052 88 -43.8354 89 -45.6199 90 -43.2615 91 -45.6199 92 -43.2615 93 -45.5128 94 -43.0989 95 -45.5128 96 -43.0989 E-fermi : -1.8462 XC(G=0): -4.3137 alpha+bet : -3.1374 Fermi energy: -1.8462005037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3056 2.00000 2 -28.2890 2.00000 3 -26.4627 2.00000 4 -26.4565 2.00000 5 -25.5912 2.00000 6 -25.5487 2.00000 7 -25.3283 2.00000 8 -25.3187 2.00000 9 -25.2355 2.00000 10 -25.0507 2.00000 11 -24.9310 2.00000 12 -24.9214 2.00000 13 -24.5197 2.00000 14 -24.5163 2.00000 15 -24.4386 2.00000 16 -24.4185 2.00000 17 -24.1537 2.00000 18 -24.1405 2.00000 19 -24.1318 2.00000 20 -24.1032 2.00000 21 -23.9483 2.00000 22 -23.8480 2.00000 23 -23.4519 2.00000 24 -23.4384 2.00000 25 -23.1527 2.00000 26 -23.1381 2.00000 27 -22.1577 2.00000 28 -22.1448 2.00000 29 -21.8404 2.00000 30 -21.8353 2.00000 31 -21.5797 2.00000 32 -21.4884 2.00000 33 -21.2309 2.00000 34 -21.1411 2.00000 35 -20.3447 2.00000 36 -20.3034 2.00000 37 -20.2867 2.00000 38 -20.2507 2.00000 39 -20.1268 2.00000 40 -20.0429 2.00000 41 -14.6062 2.00000 42 -14.3132 2.00000 43 -14.2964 2.00000 44 -14.2008 2.00000 45 -13.6244 2.00000 46 -13.4580 2.00000 47 -13.2914 2.00000 48 -13.2306 2.00000 49 -13.1390 2.00000 50 -12.7970 2.00000 51 -12.7600 2.00000 52 -12.6658 2.00000 53 -12.5214 2.00000 54 -12.5085 2.00000 55 -11.8461 2.00000 56 -11.7024 2.00000 57 -11.5863 2.00000 58 -11.4726 2.00000 59 -11.3784 2.00000 60 -11.3424 2.00000 61 -11.3268 2.00000 62 -11.2740 2.00000 63 -11.1608 2.00000 64 -10.9917 2.00000 65 -10.8359 2.00000 66 -10.7973 2.00000 67 -10.6037 2.00000 68 -10.6009 2.00000 69 -10.4783 2.00000 70 -10.3544 2.00000 71 -10.1852 2.00000 72 -10.0662 2.00000 73 -10.0254 2.00000 74 -9.9758 2.00000 75 -9.9528 2.00000 76 -9.9201 2.00000 77 -9.8602 2.00000 78 -9.7423 2.00000 79 -9.6248 2.00000 80 -9.6137 2.00000 81 -9.5893 2.00000 82 -9.4533 2.00000 83 -9.4499 2.00000 84 -9.3696 2.00000 85 -9.1553 2.00000 86 -8.7012 2.00000 87 -8.6628 2.00000 88 -8.5388 2.00000 89 -8.5343 2.00000 90 -8.3820 2.00000 91 -8.3412 2.00000 92 -8.2945 2.00000 93 -8.2405 2.00000 94 -8.1839 2.00000 95 -8.1421 2.00000 96 -8.1411 2.00000 97 -8.0351 2.00000 98 -8.0198 2.00000 99 -7.9274 2.00000 100 -7.8240 2.00000 101 -7.7893 2.00000 102 -7.7299 2.00000 103 -7.7170 2.00000 104 -7.6789 2.00000 105 -7.6599 2.00000 106 -7.6459 2.00000 107 -7.5983 2.00000 108 -7.5518 2.00000 109 -7.5431 2.00000 110 -7.5291 2.00000 111 -7.5050 2.00000 112 -7.4865 2.00000 113 -7.4499 2.00000 114 -7.2600 2.00000 115 -7.0824 2.00000 116 -6.9343 2.00000 117 -6.8076 2.00000 118 -6.7939 2.00000 119 -6.6968 2.00000 120 -6.6873 2.00000 121 -6.6495 2.00000 122 -6.6294 2.00000 123 -6.5269 2.00000 124 -6.4023 2.00000 125 -6.2659 2.00000 126 -6.1082 2.00000 127 -6.0177 2.00000 128 -5.9971 2.00000 129 -5.9164 2.00000 130 -5.9026 2.00000 131 -5.8768 2.00000 132 -5.7988 2.00000 133 -5.5318 2.00000 134 -5.4685 2.00000 135 -5.2597 2.00000 136 -5.2350 2.00000 137 -4.9607 2.00000 138 -4.9118 2.00000 139 -4.8696 2.00000 140 -4.7134 2.00000 141 -4.5582 2.00000 142 -4.4304 2.00000 143 -4.4084 2.00000 144 -4.3153 2.00000 145 -4.2125 2.00000 146 -4.1769 2.00000 147 -3.9336 2.00000 148 -3.8968 2.00000 149 -3.7831 2.00000 150 -3.7794 2.00000 151 -3.6849 2.00000 152 -3.6835 2.00000 153 -3.4596 2.00000 154 -3.3999 2.00000 155 -2.4930 2.00000 156 -2.4037 2.00000 157 -2.1983 2.00000 158 -2.1147 2.00000 159 -1.9207 1.96499 160 -1.8898 1.78280 161 -1.8452 0.97666 162 -0.7605 0.00000 163 -0.0253 0.00000 164 0.0274 0.00000 165 0.6868 0.00000 166 0.9688 0.00000 167 1.3676 0.00000 168 1.5801 0.00000 169 1.6834 0.00000 170 1.7547 0.00000 171 2.0622 0.00000 172 2.1257 0.00000 173 2.4214 0.00000 174 2.4596 0.00000 175 2.6430 0.00000 176 2.7065 0.00000 177 2.7458 0.00000 178 2.8216 0.00000 179 2.9767 0.00000 180 3.0839 0.00000 181 3.1084 0.00000 182 3.1442 0.00000 183 3.1606 0.00000 184 3.3406 0.00000 185 3.3439 0.00000 186 3.4555 0.00000 187 3.5564 0.00000 188 3.6262 0.00000 189 3.6625 0.00000 190 3.7905 0.00000 191 3.7947 0.00000 192 3.9545 0.00000 193 4.0029 0.00000 194 4.1806 0.00000 195 4.2270 0.00000 196 4.2313 0.00000 197 4.2419 0.00000 198 4.3755 0.00000 199 4.4639 0.00000 200 4.5110 0.00000 201 4.5844 0.00000 202 4.7425 0.00000 203 4.8964 0.00000 204 4.9251 0.00000 205 5.0098 0.00000 206 5.0478 0.00000 207 5.1123 0.00000 208 5.1847 0.00000 209 5.2872 0.00000 210 5.3584 0.00000 211 5.3774 0.00000 212 5.3979 0.00000 213 5.4803 0.00000 214 5.5416 0.00000 215 5.5656 0.00000 216 5.6528 0.00000 217 5.6944 0.00000 218 5.7016 0.00000 219 5.7532 0.00000 220 5.8146 0.00000 221 5.8339 0.00000 222 5.8457 0.00000 223 5.9320 0.00000 224 5.9943 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2993 2.00000 2 -28.2910 2.00000 3 -26.4610 2.00000 4 -26.4579 2.00000 5 -25.5812 2.00000 6 -25.5599 2.00000 7 -25.3315 2.00000 8 -25.3258 2.00000 9 -25.1901 2.00000 10 -25.0950 2.00000 11 -24.9418 2.00000 12 -24.9356 2.00000 13 -24.5630 2.00000 14 -24.5559 2.00000 15 -24.4328 2.00000 16 -24.4228 2.00000 17 -24.1934 2.00000 18 -24.1862 2.00000 19 -24.0361 2.00000 20 -24.0193 2.00000 21 -23.9068 2.00000 22 -23.8465 2.00000 23 -23.4520 2.00000 24 -23.4452 2.00000 25 -23.1476 2.00000 26 -23.1401 2.00000 27 -22.1524 2.00000 28 -22.1454 2.00000 29 -21.8624 2.00000 30 -21.8581 2.00000 31 -21.5391 2.00000 32 -21.4917 2.00000 33 -21.2050 2.00000 34 -21.1634 2.00000 35 -20.3273 2.00000 36 -20.3032 2.00000 37 -20.2919 2.00000 38 -20.2778 2.00000 39 -20.0995 2.00000 40 -20.0575 2.00000 41 -14.5892 2.00000 42 -14.4168 2.00000 43 -14.3075 2.00000 44 -14.3006 2.00000 45 -13.6164 2.00000 46 -13.5187 2.00000 47 -13.2820 2.00000 48 -13.2325 2.00000 49 -12.9725 2.00000 50 -12.9698 2.00000 51 -12.8888 2.00000 52 -12.7533 2.00000 53 -12.4544 2.00000 54 -12.3371 2.00000 55 -11.8112 2.00000 56 -11.7793 2.00000 57 -11.5072 2.00000 58 -11.4672 2.00000 59 -11.3203 2.00000 60 -11.2926 2.00000 61 -11.1864 2.00000 62 -11.1801 2.00000 63 -11.0736 2.00000 64 -10.9613 2.00000 65 -10.8214 2.00000 66 -10.7118 2.00000 67 -10.7006 2.00000 68 -10.6293 2.00000 69 -10.4994 2.00000 70 -10.4345 2.00000 71 -10.1526 2.00000 72 -10.0365 2.00000 73 -9.9737 2.00000 74 -9.9713 2.00000 75 -9.9565 2.00000 76 -9.8794 2.00000 77 -9.8021 2.00000 78 -9.7982 2.00000 79 -9.6959 2.00000 80 -9.6438 2.00000 81 -9.5647 2.00000 82 -9.4779 2.00000 83 -9.4247 2.00000 84 -9.3406 2.00000 85 -9.1152 2.00000 86 -8.8278 2.00000 87 -8.6564 2.00000 88 -8.5549 2.00000 89 -8.5188 2.00000 90 -8.4077 2.00000 91 -8.3557 2.00000 92 -8.3185 2.00000 93 -8.2069 2.00000 94 -8.1797 2.00000 95 -8.0924 2.00000 96 -8.0798 2.00000 97 -8.0053 2.00000 98 -7.9983 2.00000 99 -7.9383 2.00000 100 -7.9265 2.00000 101 -7.8438 2.00000 102 -7.8295 2.00000 103 -7.7702 2.00000 104 -7.7213 2.00000 105 -7.7048 2.00000 106 -7.6181 2.00000 107 -7.6039 2.00000 108 -7.5444 2.00000 109 -7.5344 2.00000 110 -7.5137 2.00000 111 -7.4604 2.00000 112 -7.4598 2.00000 113 -7.4375 2.00000 114 -7.3701 2.00000 115 -7.0066 2.00000 116 -6.9700 2.00000 117 -6.7933 2.00000 118 -6.7888 2.00000 119 -6.6989 2.00000 120 -6.6662 2.00000 121 -6.6630 2.00000 122 -6.6378 2.00000 123 -6.4047 2.00000 124 -6.3846 2.00000 125 -6.2148 2.00000 126 -6.1540 2.00000 127 -6.1153 2.00000 128 -6.0529 2.00000 129 -5.9129 2.00000 130 -5.9100 2.00000 131 -5.8871 2.00000 132 -5.8855 2.00000 133 -5.5641 2.00000 134 -5.5118 2.00000 135 -5.2417 2.00000 136 -5.2221 2.00000 137 -4.9665 2.00000 138 -4.9390 2.00000 139 -4.8621 2.00000 140 -4.7917 2.00000 141 -4.5199 2.00000 142 -4.4675 2.00000 143 -4.3462 2.00000 144 -4.2977 2.00000 145 -4.2306 2.00000 146 -4.2262 2.00000 147 -3.9203 2.00000 148 -3.9144 2.00000 149 -3.7755 2.00000 150 -3.7619 2.00000 151 -3.7014 2.00000 152 -3.6949 2.00000 153 -3.4340 2.00000 154 -3.4026 2.00000 155 -2.4628 2.00000 156 -2.4192 2.00000 157 -2.1735 2.00000 158 -2.1327 2.00000 159 -1.9193 1.96139 160 -1.9038 1.89688 161 -1.4968 0.00000 162 -0.7483 0.00000 163 -0.1690 0.00000 164 0.2365 0.00000 165 0.4945 0.00000 166 0.7183 0.00000 167 1.2076 0.00000 168 1.4683 0.00000 169 1.5455 0.00000 170 1.9473 0.00000 171 2.0991 0.00000 172 2.3099 0.00000 173 2.3839 0.00000 174 2.5529 0.00000 175 2.6303 0.00000 176 2.6944 0.00000 177 2.8136 0.00000 178 2.8728 0.00000 179 3.0690 0.00000 180 3.1284 0.00000 181 3.1649 0.00000 182 3.2682 0.00000 183 3.2989 0.00000 184 3.3294 0.00000 185 3.3925 0.00000 186 3.4130 0.00000 187 3.5304 0.00000 188 3.6755 0.00000 189 3.7731 0.00000 190 3.7814 0.00000 191 3.8628 0.00000 192 3.9011 0.00000 193 4.0291 0.00000 194 4.1065 0.00000 195 4.1535 0.00000 196 4.3277 0.00000 197 4.4497 0.00000 198 4.4859 0.00000 199 4.5227 0.00000 200 4.5976 0.00000 201 4.6514 0.00000 202 4.6887 0.00000 203 4.7884 0.00000 204 4.7996 0.00000 205 4.8053 0.00000 206 5.0032 0.00000 207 5.0378 0.00000 208 5.1740 0.00000 209 5.1747 0.00000 210 5.2539 0.00000 211 5.3836 0.00000 212 5.4135 0.00000 213 5.4382 0.00000 214 5.4770 0.00000 215 5.5693 0.00000 216 5.6009 0.00000 217 5.6950 0.00000 218 5.7189 0.00000 219 5.7732 0.00000 220 5.7935 0.00000 221 5.8985 0.00000 222 5.9104 0.00000 223 6.0117 0.00000 224 6.0639 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2973 2.00000 2 -28.2973 2.00000 3 -26.4596 2.00000 4 -26.4596 2.00000 5 -25.5668 2.00000 6 -25.5668 2.00000 7 -25.3577 2.00000 8 -25.3577 2.00000 9 -25.0910 2.00000 10 -25.0910 2.00000 11 -24.9505 2.00000 12 -24.9505 2.00000 13 -24.5182 2.00000 14 -24.5182 2.00000 15 -24.4287 2.00000 16 -24.4285 2.00000 17 -24.1520 2.00000 18 -24.1520 2.00000 19 -24.1136 2.00000 20 -24.1136 2.00000 21 -23.8930 2.00000 22 -23.8930 2.00000 23 -23.4455 2.00000 24 -23.4455 2.00000 25 -23.1459 2.00000 26 -23.1459 2.00000 27 -22.1518 2.00000 28 -22.1518 2.00000 29 -21.8382 2.00000 30 -21.8381 2.00000 31 -21.5328 2.00000 32 -21.5327 2.00000 33 -21.1899 2.00000 34 -21.1899 2.00000 35 -20.3194 2.00000 36 -20.3193 2.00000 37 -20.2690 2.00000 38 -20.2690 2.00000 39 -20.0859 2.00000 40 -20.0858 2.00000 41 -14.4564 2.00000 42 -14.4564 2.00000 43 -14.3040 2.00000 44 -14.3040 2.00000 45 -13.3760 2.00000 46 -13.3760 2.00000 47 -13.3046 2.00000 48 -13.3046 2.00000 49 -13.0493 2.00000 50 -13.0493 2.00000 51 -12.7255 2.00000 52 -12.7255 2.00000 53 -12.5465 2.00000 54 -12.5464 2.00000 55 -11.6837 2.00000 56 -11.6837 2.00000 57 -11.5371 2.00000 58 -11.5371 2.00000 59 -11.3990 2.00000 60 -11.3990 2.00000 61 -11.2517 2.00000 62 -11.2517 2.00000 63 -11.0789 2.00000 64 -11.0789 2.00000 65 -10.7705 2.00000 66 -10.7705 2.00000 67 -10.6422 2.00000 68 -10.6422 2.00000 69 -10.5650 2.00000 70 -10.5650 2.00000 71 -10.0857 2.00000 72 -10.0857 2.00000 73 -10.0054 2.00000 74 -10.0053 2.00000 75 -9.8946 2.00000 76 -9.8946 2.00000 77 -9.6714 2.00000 78 -9.6714 2.00000 79 -9.6203 2.00000 80 -9.6203 2.00000 81 -9.6034 2.00000 82 -9.6034 2.00000 83 -9.4399 2.00000 84 -9.4399 2.00000 85 -8.9665 2.00000 86 -8.9665 2.00000 87 -8.5979 2.00000 88 -8.5979 2.00000 89 -8.4165 2.00000 90 -8.4165 2.00000 91 -8.3048 2.00000 92 -8.3048 2.00000 93 -8.2502 2.00000 94 -8.2502 2.00000 95 -8.1045 2.00000 96 -8.1045 2.00000 97 -8.0126 2.00000 98 -8.0126 2.00000 99 -7.8826 2.00000 100 -7.8826 2.00000 101 -7.7922 2.00000 102 -7.7922 2.00000 103 -7.6411 2.00000 104 -7.6411 2.00000 105 -7.6093 2.00000 106 -7.6093 2.00000 107 -7.5799 2.00000 108 -7.5799 2.00000 109 -7.5397 2.00000 110 -7.5397 2.00000 111 -7.5220 2.00000 112 -7.5220 2.00000 113 -7.3845 2.00000 114 -7.3845 2.00000 115 -7.0523 2.00000 116 -7.0523 2.00000 117 -6.8485 2.00000 118 -6.8485 2.00000 119 -6.6932 2.00000 120 -6.6932 2.00000 121 -6.6273 2.00000 122 -6.6272 2.00000 123 -6.4198 2.00000 124 -6.4198 2.00000 125 -6.1249 2.00000 126 -6.1249 2.00000 127 -6.0548 2.00000 128 -6.0548 2.00000 129 -5.9125 2.00000 130 -5.9125 2.00000 131 -5.8371 2.00000 132 -5.8371 2.00000 133 -5.4913 2.00000 134 -5.4913 2.00000 135 -5.2559 2.00000 136 -5.2559 2.00000 137 -4.9402 2.00000 138 -4.9402 2.00000 139 -4.7689 2.00000 140 -4.7689 2.00000 141 -4.4858 2.00000 142 -4.4858 2.00000 143 -4.3617 2.00000 144 -4.3616 2.00000 145 -4.2276 2.00000 146 -4.2276 2.00000 147 -3.9150 2.00000 148 -3.9150 2.00000 149 -3.7566 2.00000 150 -3.7566 2.00000 151 -3.7130 2.00000 152 -3.7129 2.00000 153 -3.4249 2.00000 154 -3.4249 2.00000 155 -2.4435 2.00000 156 -2.4435 2.00000 157 -2.1557 2.00000 158 -2.1557 2.00000 159 -1.9085 1.92188 160 -1.9085 1.92175 161 -1.4619 0.00000 162 -1.4619 0.00000 163 0.3445 0.00000 164 0.3445 0.00000 165 0.9687 0.00000 166 0.9687 0.00000 167 1.2002 0.00000 168 1.2002 0.00000 169 1.5681 0.00000 170 1.5682 0.00000 171 1.9349 0.00000 172 1.9349 0.00000 173 2.4009 0.00000 174 2.4009 0.00000 175 2.7715 0.00000 176 2.7715 0.00000 177 2.8826 0.00000 178 2.8826 0.00000 179 3.1289 0.00000 180 3.1289 0.00000 181 3.1560 0.00000 182 3.1560 0.00000 183 3.2515 0.00000 184 3.2515 0.00000 185 3.4397 0.00000 186 3.4397 0.00000 187 3.6124 0.00000 188 3.6124 0.00000 189 3.7450 0.00000 190 3.7450 0.00000 191 3.9162 0.00000 192 3.9163 0.00000 193 4.2249 0.00000 194 4.2249 0.00000 195 4.2795 0.00000 196 4.2795 0.00000 197 4.3496 0.00000 198 4.3496 0.00000 199 4.4744 0.00000 200 4.4744 0.00000 201 4.6743 0.00000 202 4.6743 0.00000 203 4.7952 0.00000 204 4.7952 0.00000 205 4.9113 0.00000 206 4.9113 0.00000 207 5.0044 0.00000 208 5.0044 0.00000 209 5.0661 0.00000 210 5.0661 0.00000 211 5.3009 0.00000 212 5.3009 0.00000 213 5.4715 0.00000 214 5.4716 0.00000 215 5.6169 0.00000 216 5.6170 0.00000 217 5.6598 0.00000 218 5.6598 0.00000 219 5.7418 0.00000 220 5.7418 0.00000 221 5.8484 0.00000 222 5.8484 0.00000 223 5.9088 0.00000 224 5.9088 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2961 2.00000 2 -28.2942 2.00000 3 -26.4600 2.00000 4 -26.4589 2.00000 5 -25.5755 2.00000 6 -25.5548 2.00000 7 -25.3689 2.00000 8 -25.3539 2.00000 9 -25.0908 2.00000 10 -25.0887 2.00000 11 -24.9836 2.00000 12 -24.9378 2.00000 13 -24.5668 2.00000 14 -24.5651 2.00000 15 -24.4283 2.00000 16 -24.4274 2.00000 17 -24.1906 2.00000 18 -24.1885 2.00000 19 -24.0477 2.00000 20 -23.9918 2.00000 21 -23.9195 2.00000 22 -23.8442 2.00000 23 -23.4492 2.00000 24 -23.4477 2.00000 25 -23.1505 2.00000 26 -23.1375 2.00000 27 -22.1512 2.00000 28 -22.1470 2.00000 29 -21.8685 2.00000 30 -21.8554 2.00000 31 -21.5312 2.00000 32 -21.4884 2.00000 33 -21.2188 2.00000 34 -21.1569 2.00000 35 -20.3286 2.00000 36 -20.3078 2.00000 37 -20.2856 2.00000 38 -20.2794 2.00000 39 -20.0981 2.00000 40 -20.0577 2.00000 41 -14.5429 2.00000 42 -14.4974 2.00000 43 -14.3090 2.00000 44 -14.3004 2.00000 45 -13.5091 2.00000 46 -13.4076 2.00000 47 -13.3087 2.00000 48 -13.2770 2.00000 49 -13.0649 2.00000 50 -13.0520 2.00000 51 -12.8551 2.00000 52 -12.7692 2.00000 53 -12.5066 2.00000 54 -12.3300 2.00000 55 -11.7024 2.00000 56 -11.6227 2.00000 57 -11.5521 2.00000 58 -11.5318 2.00000 59 -11.4009 2.00000 60 -11.2442 2.00000 61 -11.2312 2.00000 62 -11.1616 2.00000 63 -11.0102 2.00000 64 -11.0005 2.00000 65 -10.8229 2.00000 66 -10.7355 2.00000 67 -10.7167 2.00000 68 -10.6091 2.00000 69 -10.5445 2.00000 70 -10.4721 2.00000 71 -10.0533 2.00000 72 -10.0499 2.00000 73 -9.9889 2.00000 74 -9.9615 2.00000 75 -9.9062 2.00000 76 -9.8991 2.00000 77 -9.8408 2.00000 78 -9.7426 2.00000 79 -9.6926 2.00000 80 -9.6079 2.00000 81 -9.5635 2.00000 82 -9.5309 2.00000 83 -9.4218 2.00000 84 -9.3515 2.00000 85 -9.0332 2.00000 86 -9.0322 2.00000 87 -8.6690 2.00000 88 -8.5347 2.00000 89 -8.4844 2.00000 90 -8.4269 2.00000 91 -8.3909 2.00000 92 -8.3295 2.00000 93 -8.2057 2.00000 94 -8.1579 2.00000 95 -8.1225 2.00000 96 -8.0631 2.00000 97 -8.0123 2.00000 98 -7.9787 2.00000 99 -7.9437 2.00000 100 -7.8964 2.00000 101 -7.8101 2.00000 102 -7.7861 2.00000 103 -7.6944 2.00000 104 -7.6885 2.00000 105 -7.6587 2.00000 106 -7.6388 2.00000 107 -7.5798 2.00000 108 -7.5696 2.00000 109 -7.5329 2.00000 110 -7.5234 2.00000 111 -7.4712 2.00000 112 -7.4477 2.00000 113 -7.4129 2.00000 114 -7.3977 2.00000 115 -7.1017 2.00000 116 -7.0336 2.00000 117 -6.8907 2.00000 118 -6.7906 2.00000 119 -6.6974 2.00000 120 -6.6722 2.00000 121 -6.6351 2.00000 122 -6.5710 2.00000 123 -6.4346 2.00000 124 -6.2793 2.00000 125 -6.1922 2.00000 126 -6.1668 2.00000 127 -6.1475 2.00000 128 -6.1022 2.00000 129 -5.9259 2.00000 130 -5.9097 2.00000 131 -5.8816 2.00000 132 -5.8771 2.00000 133 -5.5896 2.00000 134 -5.4722 2.00000 135 -5.2280 2.00000 136 -5.2196 2.00000 137 -4.9638 2.00000 138 -4.9345 2.00000 139 -4.8334 2.00000 140 -4.8233 2.00000 141 -4.5131 2.00000 142 -4.4681 2.00000 143 -4.3704 2.00000 144 -4.3049 2.00000 145 -4.2220 2.00000 146 -4.2126 2.00000 147 -3.9270 2.00000 148 -3.9031 2.00000 149 -3.7947 2.00000 150 -3.7502 2.00000 151 -3.7260 2.00000 152 -3.6880 2.00000 153 -3.4177 2.00000 154 -3.4083 2.00000 155 -2.4776 2.00000 156 -2.4145 2.00000 157 -2.1722 2.00000 158 -2.1261 2.00000 159 -1.9122 1.93798 160 -1.9080 1.91971 161 -1.1754 0.00000 162 -1.1619 0.00000 163 -0.1988 0.00000 164 -0.0040 0.00000 165 0.7841 0.00000 166 0.9439 0.00000 167 1.2739 0.00000 168 1.6598 0.00000 169 1.7299 0.00000 170 1.7891 0.00000 171 1.9808 0.00000 172 2.0220 0.00000 173 2.4732 0.00000 174 2.5588 0.00000 175 2.5788 0.00000 176 2.7530 0.00000 177 2.8117 0.00000 178 2.8354 0.00000 179 2.9632 0.00000 180 2.9940 0.00000 181 3.2075 0.00000 182 3.2618 0.00000 183 3.2665 0.00000 184 3.3350 0.00000 185 3.3879 0.00000 186 3.4032 0.00000 187 3.5659 0.00000 188 3.6001 0.00000 189 3.6734 0.00000 190 3.7511 0.00000 191 3.8667 0.00000 192 3.8867 0.00000 193 4.0136 0.00000 194 4.1634 0.00000 195 4.2603 0.00000 196 4.3174 0.00000 197 4.4048 0.00000 198 4.4810 0.00000 199 4.5121 0.00000 200 4.5256 0.00000 201 4.7138 0.00000 202 4.7835 0.00000 203 4.8387 0.00000 204 4.9148 0.00000 205 4.9447 0.00000 206 5.0169 0.00000 207 5.0535 0.00000 208 5.1034 0.00000 209 5.2425 0.00000 210 5.2444 0.00000 211 5.3059 0.00000 212 5.4220 0.00000 213 5.4741 0.00000 214 5.4931 0.00000 215 5.5543 0.00000 216 5.5840 0.00000 217 5.6682 0.00000 218 5.6743 0.00000 219 5.7094 0.00000 220 5.7815 0.00000 221 5.7918 0.00000 222 5.9108 0.00000 223 5.9176 0.00000 224 5.9811 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.012 -0.007 0.001 0.025 -0.015 0.000 0.000 6.920 0.001 -0.000 10.353 0.001 -0.001 0.002 0.012 0.001 6.921 0.001 0.001 10.355 0.001 -0.002 -0.007 -0.000 0.001 6.920 -0.001 0.001 10.353 0.000 0.001 10.353 0.001 -0.001 14.571 0.001 -0.001 0.006 0.025 0.001 10.355 0.001 0.001 14.573 0.002 -0.004 -0.015 -0.001 0.001 10.353 -0.001 0.002 14.569 -0.000 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.007 0.000 0.000 0.008 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.908 -0.042 -0.001 -0.044 0.024 -0.000 0.006 -0.004 0.009 0.008 -0.010 -0.014 0.017 -0.042 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.098 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.002 0.003 0.099 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.024 -0.002 0.004 -0.008 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.012 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.006 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 -0.001 0.012 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.014 0.001 -0.000 0.021 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289348 Edisp (eV): -5.20051 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78480.20783 78531.39461-85099.52110 -249.73300 599.47307 99.46570 Hartree 83258.56059 83474.04818-77541.95099 -97.44807 276.85273 79.26345 E(xc) -1469.75867 -1470.70233 -1472.64879 -0.87293 1.67787 0.15422 Local ************************158310.73413 308.93285 -794.87170 -179.51731 n-local -844.10817 -838.17532 -852.43865 -1.69025 2.65295 0.77926 augment 205.62568 212.38311 217.81867 2.41924 -5.39047 0.17832 Kinetic 6048.09222 6131.25940 6228.50669 37.79810 -79.91094 0.69569 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70331 -6.80003 -5.77917 0.02301 0.19297 -0.03074 ------------------------------------------------------------------------------------- Total 2.97942 -3.10890 -2.54057 -0.57105 0.67650 0.98860 in kB 2.57185 -2.68361 -2.19303 -0.49293 0.58395 0.85336 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.421E+01 -.299E+01 0.147E+03 -.337E+01 0.293E+01 -.149E+03 -.876E+00 0.174E-01 0.151E+01 -.528E-04 0.188E-03 0.118E-02 0.421E+01 -.299E+01 0.147E+03 -.337E+01 0.293E+01 -.149E+03 -.876E+00 0.174E-01 0.151E+01 -.818E-05 -.307E-04 0.117E-02 0.336E+01 -.311E+01 -.280E+03 -.347E+01 0.246E+01 0.279E+03 0.698E-01 0.587E+00 0.120E+01 0.307E-03 -.133E-03 0.342E-02 0.336E+01 -.311E+01 -.280E+03 -.347E+01 0.246E+01 0.279E+03 0.698E-01 0.587E+00 0.120E+01 0.308E-03 -.137E-03 0.341E-02 -.254E+01 -.101E+02 -.282E+03 0.185E+01 0.119E+02 0.277E+03 0.671E+00 -.182E+01 0.524E+01 -.248E-04 -.704E-03 0.906E-02 0.343E+01 0.755E+01 0.990E+03 -.496E+01 -.992E+01 -.996E+03 0.153E+01 0.234E+01 0.613E+01 -.890E-03 0.407E-03 0.448E-02 -.254E+01 -.101E+02 -.282E+03 0.185E+01 0.119E+02 0.277E+03 0.671E+00 -.182E+01 0.524E+01 -.364E-04 -.747E-03 0.902E-02 0.343E+01 0.755E+01 0.990E+03 -.496E+01 -.992E+01 -.996E+03 0.153E+01 0.234E+01 0.613E+01 -.867E-03 0.562E-03 0.481E-02 -.185E+03 0.109E+03 -.192E+03 0.221E+03 -.130E+03 0.183E+03 -.355E+02 0.212E+02 0.926E+01 -.759E-03 0.573E-03 0.957E-02 0.207E+03 -.166E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.298E+02 0.144E+02 -.131E-02 0.217E-03 0.856E-03 -.185E+03 0.109E+03 -.192E+03 0.221E+03 -.130E+03 0.183E+03 -.355E+02 0.212E+02 0.926E+01 -.763E-03 0.587E-03 0.962E-02 0.207E+03 -.166E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.298E+02 0.144E+02 -.124E-03 -.158E-02 0.102E-02 -.282E+02 -.947E+02 -.830E+03 0.310E+02 0.107E+03 0.863E+03 -.274E+01 -.121E+02 -.324E+02 -.877E-03 0.257E-03 0.952E-02 -.128E+00 0.218E+03 0.127E+04 -.101E+00 -.256E+03 -.131E+04 0.244E+00 0.384E+02 0.376E+02 -.444E-04 0.120E-03 0.400E-03 -.282E+02 -.947E+02 -.830E+03 0.310E+02 0.107E+03 0.863E+03 -.274E+01 -.121E+02 -.324E+02 -.881E-03 0.234E-03 0.951E-02 -.128E+00 0.218E+03 0.127E+04 -.101E+00 -.256E+03 -.131E+04 0.244E+00 0.384E+02 0.376E+02 -.154E-03 -.158E-02 -.109E-02 0.146E+01 -.192E+03 0.762E+02 -.223E+01 0.229E+03 -.110E+03 0.747E+00 -.375E+02 0.334E+02 -.185E-02 -.106E-02 0.536E-02 0.560E+02 0.116E+03 0.499E+03 -.619E+02 -.130E+03 -.469E+03 0.590E+01 0.144E+02 -.301E+02 0.415E-03 -.136E-03 0.480E-02 0.146E+01 -.192E+03 0.762E+02 -.223E+01 0.229E+03 -.110E+03 0.747E+00 -.375E+02 0.334E+02 -.188E-02 -.117E-02 0.535E-02 0.560E+02 0.116E+03 0.499E+03 -.619E+02 -.130E+03 -.469E+03 0.590E+01 0.144E+02 -.301E+02 0.536E-04 -.797E-03 0.599E-02 0.177E+03 0.143E+03 -.246E+03 -.210E+03 -.170E+03 0.241E+03 0.329E+02 0.269E+02 0.498E+01 -.116E-04 -.710E-03 0.103E-01 -.248E+03 -.911E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.632E+01 0.148E-03 0.182E-03 0.669E-03 0.177E+03 0.143E+03 -.246E+03 -.210E+03 -.170E+03 0.241E+03 0.329E+02 0.269E+02 0.498E+01 -.292E-04 -.727E-03 0.102E-01 -.248E+03 -.911E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.632E+01 0.160E-02 0.131E-02 0.102E-02 -.236E+02 -.238E+02 0.237E+03 0.165E+02 0.251E+02 -.277E+03 0.703E+01 -.127E+01 0.396E+02 -.701E-03 0.214E-02 0.461E-02 0.298E+02 0.367E+02 0.573E+03 -.236E+02 -.470E+02 -.546E+03 -.615E+01 0.103E+02 -.268E+02 0.135E-03 0.711E-03 0.456E-02 -.236E+02 -.238E+02 0.237E+03 0.165E+02 0.251E+02 -.277E+03 0.703E+01 -.127E+01 0.396E+02 -.786E-03 0.192E-02 0.473E-02 0.298E+02 0.367E+02 0.573E+03 -.236E+02 -.470E+02 -.546E+03 -.615E+01 0.103E+02 -.268E+02 0.591E-03 -.222E-03 0.448E-02 -.284E+02 0.354E+02 0.617E+02 0.657E+02 -.541E+02 -.497E+02 -.374E+02 0.188E+02 -.121E+02 -.235E-02 0.152E-02 0.535E-02 0.521E+02 -.585E+02 0.792E+03 -.787E+02 0.706E+02 -.785E+03 0.266E+02 -.120E+02 -.654E+01 -.888E-03 -.156E-02 0.187E-02 -.284E+02 0.354E+02 0.617E+02 0.657E+02 -.541E+02 -.497E+02 -.374E+02 0.188E+02 -.121E+02 -.249E-02 0.181E-02 0.529E-02 0.521E+02 -.585E+02 0.792E+03 -.787E+02 0.706E+02 -.785E+03 0.266E+02 -.120E+02 -.654E+01 -.471E-03 -.448E-03 0.173E-02 0.396E+02 -.207E+02 0.196E+03 -.588E+02 0.377E+02 -.168E+03 0.192E+02 -.170E+02 -.278E+02 -.162E-02 -.253E-02 0.423E-02 -.494E+02 -.967E+01 0.492E+03 0.342E+02 -.582E+01 -.468E+03 0.153E+02 0.155E+02 -.246E+02 -.283E-03 -.836E-03 0.595E-02 0.396E+02 -.207E+02 0.196E+03 -.588E+02 0.377E+02 -.168E+03 0.192E+02 -.170E+02 -.278E+02 -.161E-02 -.273E-02 0.374E-02 -.494E+02 -.967E+01 0.492E+03 0.342E+02 -.582E+01 -.468E+03 0.153E+02 0.155E+02 -.246E+02 0.104E-03 -.905E-03 0.650E-02 0.662E+01 0.477E+00 -.742E+03 -.238E+02 0.107E+01 0.769E+03 0.172E+02 -.154E+01 -.269E+02 -.178E-02 -.464E-03 0.104E-01 0.105E+02 0.223E+01 -.108E+04 -.269E+02 0.172E+02 0.110E+04 0.164E+02 -.194E+02 -.279E+02 0.814E-03 -.105E-02 0.892E-02 0.662E+01 0.477E+00 -.742E+03 -.238E+02 0.107E+01 0.769E+03 0.172E+02 -.154E+01 -.269E+02 -.178E-02 -.479E-03 0.104E-01 0.105E+02 0.223E+01 -.108E+04 -.269E+02 0.172E+02 0.110E+04 0.164E+02 -.194E+02 -.279E+02 0.812E-03 -.106E-02 0.891E-02 0.528E+01 -.121E+01 -.808E+03 0.836E+01 0.319E+01 0.837E+03 -.137E+02 -.197E+01 -.289E+02 0.338E-02 0.131E-02 0.103E-01 -.302E+02 0.152E+02 -.105E+04 0.671E+02 -.671E+01 0.106E+04 -.369E+02 -.852E+01 -.510E+01 0.861E-03 0.149E-02 0.722E-02 0.528E+01 -.121E+01 -.808E+03 0.836E+01 0.319E+01 0.837E+03 -.137E+02 -.197E+01 -.289E+02 0.338E-02 0.133E-02 0.103E-01 -.302E+02 0.152E+02 -.105E+04 0.671E+02 -.671E+01 0.106E+04 -.369E+02 -.852E+01 -.510E+01 0.860E-03 0.150E-02 0.723E-02 -.907E+01 -.436E+02 -.108E+04 0.189E+02 0.566E+02 0.105E+04 -.984E+01 -.130E+02 0.383E+02 0.439E-02 -.188E-02 0.709E-02 0.872E+01 0.829E+00 -.440E+03 -.951E+01 0.548E+01 0.469E+03 0.781E+00 -.632E+01 -.286E+02 0.287E-03 0.295E-02 0.936E-02 -.907E+01 -.436E+02 -.108E+04 0.189E+02 0.566E+02 0.105E+04 -.984E+01 -.130E+02 0.383E+02 0.439E-02 -.188E-02 0.709E-02 0.872E+01 0.829E+00 -.440E+03 -.951E+01 0.548E+01 0.469E+03 0.781E+00 -.632E+01 -.286E+02 0.280E-03 0.298E-02 0.940E-02 0.132E+02 -.467E+02 -.273E+02 -.156E+02 0.523E+02 0.330E+02 0.243E+01 -.558E+01 -.565E+01 -.413E-04 0.450E-04 0.774E-03 0.278E+01 0.175E+02 0.171E+03 -.919E+00 -.206E+02 -.176E+03 -.191E+01 0.309E+01 0.486E+01 -.260E-03 0.201E-03 0.727E-03 0.132E+02 -.467E+02 -.273E+02 -.156E+02 0.523E+02 0.330E+02 0.243E+01 -.558E+01 -.565E+01 -.445E-04 0.286E-04 0.795E-03 0.278E+01 0.175E+02 0.171E+03 -.919E+00 -.206E+02 -.176E+03 -.191E+01 0.309E+01 0.486E+01 -.116E-03 0.741E-05 0.692E-03 -.445E+02 0.349E+02 -.288E+01 0.499E+02 -.400E+02 0.648E+01 -.535E+01 0.510E+01 -.357E+01 0.429E-04 0.178E-04 0.806E-03 0.368E+02 -.211E+02 0.127E+03 -.417E+02 0.260E+02 -.129E+03 0.483E+01 -.489E+01 0.192E+01 -.144E-03 0.198E-03 0.660E-03 -.445E+02 0.349E+02 -.288E+01 0.499E+02 -.400E+02 0.648E+01 -.535E+01 0.510E+01 -.357E+01 0.276E-04 -.187E-04 0.817E-03 0.368E+02 -.211E+02 0.127E+03 -.417E+02 0.260E+02 -.129E+03 0.483E+01 -.489E+01 0.192E+01 -.480E-04 -.514E-04 0.769E-03 0.602E+02 0.348E+02 0.595E+02 -.666E+02 -.386E+02 -.632E+02 0.639E+01 0.376E+01 0.371E+01 0.430E-04 0.152E-03 0.726E-03 -.380E+02 -.208E+02 0.116E+03 0.445E+02 0.242E+02 -.115E+03 -.643E+01 -.345E+01 -.809E+00 -.964E-04 -.106E-03 0.601E-03 0.602E+02 0.348E+02 0.595E+02 -.666E+02 -.386E+02 -.632E+02 0.639E+01 0.376E+01 0.371E+01 0.231E-04 0.208E-03 0.721E-03 -.380E+02 -.208E+02 0.116E+03 0.445E+02 0.242E+02 -.115E+03 -.643E+01 -.345E+01 -.809E+00 0.796E-04 0.990E-04 0.507E-03 0.270E+02 -.635E+02 -.365E+01 -.294E+02 0.712E+02 0.541E+01 0.242E+01 -.773E+01 -.174E+01 0.130E-04 -.532E-04 0.782E-03 -.130E+02 0.283E+02 0.194E+03 0.140E+02 -.343E+02 -.198E+03 -.954E+00 0.603E+01 0.451E+01 -.124E-03 0.323E-03 0.447E-03 0.270E+02 -.635E+02 -.365E+01 -.294E+02 0.712E+02 0.541E+01 0.242E+01 -.773E+01 -.174E+01 -.313E-07 -.262E-04 0.753E-03 -.130E+02 0.283E+02 0.194E+03 0.140E+02 -.343E+02 -.198E+03 -.954E+00 0.603E+01 0.451E+01 -.668E-05 0.604E-03 0.440E-03 -.670E+02 -.303E+01 0.636E+02 0.746E+02 0.242E+01 -.655E+02 -.758E+01 0.561E+00 0.203E+01 0.198E-04 -.167E-03 0.713E-03 -.269E+01 -.236E+01 0.157E+03 -.131E+00 0.285E+01 -.161E+03 0.282E+01 -.442E+00 0.456E+01 0.196E-03 -.111E-03 0.808E-03 -.670E+02 -.303E+01 0.636E+02 0.746E+02 0.242E+01 -.655E+02 -.758E+01 0.561E+00 0.203E+01 0.315E-05 -.215E-03 0.607E-03 -.269E+01 -.236E+01 0.157E+03 -.131E+00 0.285E+01 -.161E+03 0.282E+01 -.442E+00 0.456E+01 0.303E-03 -.831E-04 0.872E-03 0.327E+02 0.365E+02 0.812E+02 -.353E+02 -.411E+02 -.851E+02 0.273E+01 0.466E+01 0.393E+01 0.422E-04 -.690E-04 0.799E-03 -.606E+02 -.408E+02 0.106E+03 0.674E+02 0.452E+02 -.107E+03 -.672E+01 -.434E+01 0.122E+01 0.180E-04 -.324E-04 0.610E-03 0.327E+02 0.365E+02 0.812E+02 -.353E+02 -.411E+02 -.851E+02 0.273E+01 0.466E+01 0.393E+01 0.538E-04 -.112E-03 0.618E-03 -.606E+02 -.408E+02 0.106E+03 0.674E+02 0.452E+02 -.107E+03 -.672E+01 -.434E+01 0.122E+01 0.610E-04 0.179E-04 0.658E-03 0.425E+01 -.163E+02 -.466E+02 -.548E+01 0.203E+02 0.415E+02 0.123E+01 -.395E+01 0.512E+01 -.170E-03 0.105E-03 0.148E-02 0.164E+02 0.668E+02 -.153E+03 -.172E+02 -.743E+02 0.151E+03 0.892E+00 0.750E+01 0.196E+01 0.164E-03 0.884E-03 0.183E-02 0.425E+01 -.163E+02 -.466E+02 -.548E+01 0.203E+02 0.415E+02 0.123E+01 -.395E+01 0.512E+01 -.170E-03 0.102E-03 0.149E-02 0.164E+02 0.668E+02 -.153E+03 -.172E+02 -.743E+02 0.151E+03 0.892E+00 0.750E+01 0.196E+01 0.164E-03 0.884E-03 0.182E-02 -.500E+02 0.158E+02 -.946E+02 0.562E+02 -.197E+02 0.929E+02 -.614E+01 0.392E+01 0.177E+01 0.512E-04 -.257E-03 0.160E-02 -.491E+02 -.147E+02 -.139E+03 0.550E+02 0.167E+02 0.136E+03 -.587E+01 -.200E+01 0.371E+01 -.546E-03 -.303E-03 0.193E-02 -.500E+02 0.158E+02 -.946E+02 0.562E+02 -.197E+02 0.929E+02 -.614E+01 0.392E+01 0.177E+01 0.502E-04 -.261E-03 0.160E-02 -.491E+02 -.147E+02 -.139E+03 0.550E+02 0.167E+02 0.136E+03 -.587E+01 -.200E+01 0.371E+01 -.546E-03 -.304E-03 0.193E-02 0.399E+02 0.188E+02 -.113E+03 -.452E+02 -.228E+02 0.111E+03 0.533E+01 0.398E+01 0.144E+01 -.274E-03 -.286E-03 0.154E-02 0.694E+02 -.257E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.700E+01 -.263E+01 -.369E+01 0.102E-03 -.741E-04 0.113E-02 0.399E+02 0.188E+02 -.113E+03 -.452E+02 -.228E+02 0.111E+03 0.533E+01 0.398E+01 0.144E+01 -.274E-03 -.283E-03 0.154E-02 0.694E+02 -.257E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.700E+01 -.263E+01 -.369E+01 0.102E-03 -.736E-04 0.113E-02 -.302E+01 -.208E+02 -.485E+02 0.415E+01 0.251E+02 0.427E+02 -.109E+01 -.423E+01 0.575E+01 0.195E-03 0.324E-03 0.145E-02 0.843E+01 0.480E+02 -.129E+03 -.103E+02 -.537E+02 0.125E+03 0.186E+01 0.579E+01 0.406E+01 0.597E-05 0.238E-03 0.161E-02 -.302E+01 -.208E+02 -.485E+02 0.415E+01 0.251E+02 0.427E+02 -.109E+01 -.423E+01 0.575E+01 0.194E-03 0.327E-03 0.145E-02 0.843E+01 0.480E+02 -.129E+03 -.103E+02 -.537E+02 0.125E+03 0.186E+01 0.579E+01 0.406E+01 0.579E-05 0.239E-03 0.162E-02 0.708E+02 -.240E+02 -.226E+03 -.777E+02 0.262E+02 0.230E+03 0.696E+01 -.217E+01 -.411E+01 0.338E-03 -.149E-03 0.705E-03 0.379E+02 0.234E+01 -.111E+01 -.443E+02 -.288E+01 -.386E+01 0.638E+01 0.546E+00 0.493E+01 -.263E-04 0.377E-04 0.127E-02 0.708E+02 -.240E+02 -.226E+03 -.777E+02 0.262E+02 0.230E+03 0.696E+01 -.217E+01 -.411E+01 0.338E-03 -.148E-03 0.705E-03 0.379E+02 0.234E+01 -.111E+01 -.443E+02 -.288E+01 -.386E+01 0.638E+01 0.546E+00 0.493E+01 -.286E-04 0.441E-04 0.128E-02 -.531E+02 0.359E+02 -.237E+03 0.583E+02 -.400E+02 0.242E+03 -.523E+01 0.407E+01 -.513E+01 -.226E-03 0.190E-03 0.170E-03 -.333E+02 0.163E+02 -.136E+02 0.398E+02 -.184E+02 0.981E+01 -.639E+01 0.211E+01 0.375E+01 0.189E-03 0.104E-03 0.135E-02 -.531E+02 0.359E+02 -.237E+03 0.583E+02 -.400E+02 0.242E+03 -.523E+01 0.407E+01 -.513E+01 -.226E-03 0.189E-03 0.170E-03 -.333E+02 0.163E+02 -.136E+02 0.398E+02 -.184E+02 0.981E+01 -.639E+01 0.211E+01 0.375E+01 0.189E-03 0.988E-04 0.134E-02 ----------------------------------------------------------------------------------------------- 0.107E+02 0.445E+02 0.902E+02 -.213E-13 0.156E-12 0.792E-11 -.107E+02 -.445E+02 -.905E+02 -.257E-02 0.122E-02 0.328E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09141 -0.10306 15.10190 -0.017127 -0.033149 0.049935 3.51382 4.84723 15.10190 -0.017127 -0.033149 0.049935 6.86474 9.11141 21.21258 -0.034953 -0.072999 -0.027727 3.25950 4.16111 21.21258 -0.034953 -0.072999 -0.027727 3.13839 8.11509 18.87388 -0.013897 -0.008013 0.025227 3.86603 1.66289 12.58340 -0.002598 -0.020500 -0.055456 6.74362 3.16479 18.87388 -0.013897 -0.008013 0.025227 0.26079 6.61319 12.58340 -0.002598 -0.020500 -0.055456 0.77369 2.35144 18.69761 -0.002841 0.001324 0.004649 6.42966 7.64597 12.38989 0.011839 -0.003472 0.013435 4.37892 7.30173 18.69761 -0.002841 0.001324 0.004649 2.82442 2.69568 12.38989 0.011839 -0.003472 0.013435 3.18939 8.73425 20.29433 0.027461 0.020719 0.021662 3.85779 0.61329 11.59385 0.011300 0.015356 0.019199 6.79462 3.78396 20.29433 0.027461 0.020719 0.021662 0.25256 5.56358 11.59385 0.011300 0.015356 0.019199 3.05714 9.19027 17.91210 -0.021616 0.022119 -0.061824 3.62426 1.02344 13.99635 -0.017897 -0.003951 -0.013474 6.66237 4.23998 17.91210 -0.021616 0.022119 -0.061824 0.01902 5.97373 13.99635 -0.017897 -0.003951 -0.013474 1.96735 7.19244 18.86180 0.005477 -0.013661 -0.023223 5.21561 2.34383 12.69393 -0.030980 -0.031679 -0.004285 5.57258 2.24214 18.86180 0.005477 -0.013661 -0.023223 1.61038 7.29412 12.69393 -0.030980 -0.031679 -0.004285 1.36039 0.76700 16.34871 -0.029117 0.024998 -0.003140 5.40122 8.94600 14.32556 0.027537 -0.038647 0.007717 4.96563 5.71729 16.34871 -0.029117 0.024998 -0.003140 1.79599 3.99570 14.32556 0.027537 -0.038647 0.007717 2.18845 4.91958 16.90557 -0.064029 0.050682 -0.030170 4.84353 4.80234 13.64735 0.010573 0.009184 -0.010292 5.79369 -0.03071 16.90557 -0.064029 0.050682 -0.030170 1.23830 9.75263 13.64735 0.010573 0.009184 -0.010292 0.54383 7.83792 15.78305 -0.038632 0.044600 0.016149 6.62913 1.93058 14.74106 0.016396 -0.005262 0.000806 4.14906 2.88762 15.78305 -0.038632 0.044600 0.016149 3.02389 6.88088 14.74106 0.016396 -0.005262 0.000806 1.12998 0.60150 20.56393 0.036842 -0.005269 0.062334 1.25372 7.91697 21.91667 -0.006326 0.045477 -0.013136 4.73522 5.55180 20.56393 0.036842 -0.005269 0.062334 4.85896 2.96667 21.91667 -0.006326 0.045477 -0.013136 1.61212 5.37160 20.78752 0.016006 0.000260 -0.037703 1.96787 2.71371 22.10948 -0.016308 0.000665 -0.026818 5.21735 0.42131 20.78752 0.016006 0.000260 -0.037703 5.57311 7.66401 22.10948 -0.016308 0.000665 -0.026818 3.36415 5.14134 23.11027 0.009037 0.012595 0.036255 3.20271 3.17763 19.48103 -0.009993 0.013077 -0.002303 6.96938 0.19105 23.11027 0.009037 0.012595 0.036255 6.80795 8.12792 19.48103 -0.009993 0.013077 -0.002303 1.08309 1.40723 17.02908 -0.014620 0.028978 0.035653 5.73325 8.42643 13.49506 -0.046241 -0.003479 -0.008590 4.68833 6.35752 17.02908 -0.014620 0.028978 0.035653 2.12801 3.47613 13.49506 -0.046241 -0.003479 -0.008590 1.99151 0.16870 16.79682 0.020205 -0.026927 0.008935 4.72842 9.63883 14.04237 -0.047943 -0.005061 0.007416 5.59674 5.11900 16.79682 0.020205 -0.026927 0.008935 1.12319 4.68854 14.04237 -0.047943 -0.005061 0.007416 1.41994 4.49727 16.47086 0.016080 -0.026131 0.003648 5.72580 5.25818 13.75389 0.031940 0.005920 -0.001455 5.02518 9.44756 16.47086 0.016080 -0.026131 0.003648 2.12056 0.30788 13.75389 0.031940 0.005920 -0.001455 1.88402 5.82806 17.10097 -0.016457 -0.006043 -0.020502 4.98397 4.00592 13.06759 -0.000109 -0.030468 0.012364 5.48926 0.87777 17.10097 -0.016457 -0.006043 -0.020502 1.37873 8.95622 13.06759 -0.000109 -0.030468 0.012364 1.49491 7.76430 15.52200 0.001972 -0.029926 0.025767 6.07740 2.03415 13.85068 -0.014484 0.033130 -0.007957 5.10015 2.81401 15.52200 0.001972 -0.029926 0.025767 2.47217 6.98444 13.85068 -0.014484 0.033130 -0.007957 0.14763 7.12622 15.16605 0.089939 0.014955 0.001259 0.23334 2.45773 14.58497 0.002551 0.005648 -0.005631 3.75286 2.17593 15.16605 0.089939 0.014955 0.001259 3.83858 7.40802 14.58497 0.002551 0.005648 -0.005631 0.94657 1.21244 19.76802 -0.015307 -0.002102 -0.029896 1.14793 6.96754 21.65521 -0.015137 0.010022 0.102936 4.55180 6.16273 19.76802 -0.015307 -0.002102 -0.029896 4.75316 2.01724 21.65521 -0.015137 0.010022 0.102936 1.94438 0.08038 20.31791 0.005457 -0.023524 0.045143 2.06489 8.18372 21.38813 0.016734 -0.003719 -0.023125 5.54961 5.03067 20.31791 0.005457 -0.023524 0.045143 5.67013 3.23343 21.38813 0.016734 -0.003719 -0.023125 0.81962 4.78173 20.55683 0.031745 0.004214 0.016890 1.14433 3.01431 22.53059 0.002368 -0.043021 -0.036155 4.42486 -0.16856 20.55683 0.031745 0.004214 0.016890 4.74957 7.96461 22.53059 0.002368 -0.043021 -0.036155 1.75715 5.95710 19.98229 0.069967 0.051148 -0.057931 1.69086 1.92515 21.55316 0.014013 0.041581 0.022443 5.36238 1.00681 19.98229 0.069967 0.051148 -0.057931 5.29610 6.87544 21.55316 0.014013 0.041581 0.022443 2.56136 5.37576 23.60879 0.002281 0.044037 -0.003876 2.43140 3.10816 18.87507 -0.051119 0.022803 -0.008956 6.16660 0.42547 23.60879 0.002281 0.044037 -0.003876 6.03664 8.05846 18.87507 -0.051119 0.022803 -0.008956 0.34666 -0.28123 23.72820 -0.003396 -0.049654 0.004180 0.41740 7.85754 18.99415 0.053409 -0.036833 -0.030377 3.95189 4.66907 23.72820 -0.003396 -0.049654 0.004180 4.02263 2.90724 18.99415 0.053409 -0.036833 -0.030377 ----------------------------------------------------------------------------------- total drift: -0.004403 0.005116 -0.000682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4946447160 eV energy without entropy= -504.4779623256 energy(sigma->0) = -504.48630352 d Force = 0.5580587E-02[ 0.383E-02, 0.733E-02] d Energy = 0.5595189E-02-0.146E-04 d Force =-0.1135106E+02[-0.113E+02,-0.114E+02] d Ewald =-0.1135108E+02 0.165E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005595 1 .order -0.005581 -0.007327 -0.003834 (g-gl).g = 0.231E-01 g.g = 0.239E-01 gl.gl = 0.352E-01 g(Force) = 0.239E-01 g(Stress)= 0.000E+00 ortho =-0.150E-03 gamma = 0.65744 trial = 0.30795 opt step = 0.64586 (harmonic = 0.64586) maximal distance =0.01162820 next E = -504.496733 (d E = -0.00768) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3687694E-02 (-0.2015315E+00) number of electron 319.9999990 magnetization augmentation part 24.2834919 magnetization free energy = -0.499290444107E+03 energy without entropy= -0.499274617452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3983750E-02 (-0.3943998E-02) number of electron 319.9999990 magnetization augmentation part 24.2683589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 0.7517 free energy = -0.499294427857E+03 energy without entropy= -0.499275158068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1894876E-02 (-0.2406649E-03) number of electron 319.9999990 magnetization augmentation part 24.3052492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6568 1.0945 0.2191 free energy = -0.499296322734E+03 energy without entropy= -0.499287778442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2702406E-02 (-0.1101213E-03) number of electron 319.9999990 magnetization augmentation part 24.2808968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 1.9700 1.0137 0.2170 free energy = -0.499293620327E+03 energy without entropy= -0.499277136480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2557286E-04 (-0.7442944E-04) number of electron 319.9999990 magnetization augmentation part 24.2794957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 2.0619 0.2179 0.6124 0.9914 free energy = -0.499293645900E+03 energy without entropy= -0.499276714240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2771708E-04 (-0.9091997E-04) number of electron 319.9999990 magnetization augmentation part 24.2801643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 2.1342 0.9573 0.9573 0.2187 0.2014 free energy = -0.499293673617E+03 energy without entropy= -0.499276951740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4269283E-04 (-0.3995680E-04) number of electron 319.9999990 magnetization augmentation part 24.2808388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 2.3051 1.2554 1.2554 0.7901 0.2180 0.1918 free energy = -0.499293630924E+03 energy without entropy= -0.499277086395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7639210E-06 (-0.1451272E-05) number of electron 319.9999990 magnetization augmentation part 24.2808388 magnetization free energy = -0.499293631688E+03 energy without entropy= -0.499277093343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5032 2 -41.5032 3 -44.5447 4 -44.5447 5 -99.8590 6 -96.0212 7 -99.8590 8 -96.0213 9 -79.6131 10 -75.7369 11 -79.6131 12 -75.7370 13 -79.8513 14 -75.3165 15 -79.8513 16 -75.3164 17 -79.1850 18 -76.1350 19 -79.1850 20 -76.1350 21 -79.5734 22 -75.9783 23 -79.5734 24 -75.9780 25 -78.3855 26 -77.0273 27 -78.3855 28 -77.0273 29 -78.7117 30 -76.5296 31 -78.7117 32 -76.5296 33 -77.4123 34 -77.4073 35 -77.4123 36 -77.4073 37 -80.5531 38 -80.5106 39 -80.5531 40 -80.5106 41 -80.5179 42 -80.8227 43 -80.5179 44 -80.8227 45 -81.7917 46 -79.8412 47 -81.7917 48 -79.8412 49 -42.3331 50 -39.5511 51 -42.3331 52 -39.5511 53 -42.1155 54 -40.1411 55 -42.1155 56 -40.1411 57 -42.3953 58 -39.7815 59 -42.3953 60 -39.7815 61 -42.5083 62 -39.7744 63 -42.5083 64 -39.7744 65 -41.0953 66 -39.6187 67 -41.0953 68 -39.6188 69 -40.2235 70 -41.1565 71 -40.2235 72 -41.1565 73 -43.3046 74 -44.0790 75 -43.3046 76 -44.0790 77 -43.8810 78 -43.7231 79 -43.8810 80 -43.7231 81 -43.4639 82 -44.9217 83 -43.4639 84 -44.9217 85 -43.5858 86 -43.8181 87 -43.5858 88 -43.8181 89 -45.6198 90 -43.2521 91 -45.6198 92 -43.2521 93 -45.5277 94 -43.1042 95 -45.5277 96 -43.1042 E-fermi : -1.8470 XC(G=0): -4.3129 alpha+bet : -3.1374 Fermi energy: -1.8470284873 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2989 2.00000 2 -28.2822 2.00000 3 -26.4694 2.00000 4 -26.4632 2.00000 5 -25.5896 2.00000 6 -25.5456 2.00000 7 -25.3350 2.00000 8 -25.3213 2.00000 9 -25.2328 2.00000 10 -25.0504 2.00000 11 -24.9291 2.00000 12 -24.9208 2.00000 13 -24.5149 2.00000 14 -24.5122 2.00000 15 -24.4387 2.00000 16 -24.4188 2.00000 17 -24.1414 2.00000 18 -24.1294 2.00000 19 -24.1250 2.00000 20 -24.0953 2.00000 21 -23.9524 2.00000 22 -23.8536 2.00000 23 -23.4447 2.00000 24 -23.4312 2.00000 25 -23.1487 2.00000 26 -23.1339 2.00000 27 -22.1507 2.00000 28 -22.1383 2.00000 29 -21.8259 2.00000 30 -21.8214 2.00000 31 -21.5695 2.00000 32 -21.4774 2.00000 33 -21.2293 2.00000 34 -21.1389 2.00000 35 -20.3473 2.00000 36 -20.2988 2.00000 37 -20.2975 2.00000 38 -20.2647 2.00000 39 -20.1092 2.00000 40 -20.0307 2.00000 41 -14.6085 2.00000 42 -14.3222 2.00000 43 -14.3055 2.00000 44 -14.2013 2.00000 45 -13.6272 2.00000 46 -13.4605 2.00000 47 -13.2853 2.00000 48 -13.2225 2.00000 49 -13.1362 2.00000 50 -12.8032 2.00000 51 -12.7614 2.00000 52 -12.6674 2.00000 53 -12.5243 2.00000 54 -12.5054 2.00000 55 -11.8486 2.00000 56 -11.6991 2.00000 57 -11.5827 2.00000 58 -11.4682 2.00000 59 -11.3771 2.00000 60 -11.3431 2.00000 61 -11.3256 2.00000 62 -11.2648 2.00000 63 -11.1531 2.00000 64 -10.9872 2.00000 65 -10.8322 2.00000 66 -10.8016 2.00000 67 -10.6021 2.00000 68 -10.5986 2.00000 69 -10.4816 2.00000 70 -10.3515 2.00000 71 -10.1879 2.00000 72 -10.0640 2.00000 73 -10.0156 2.00000 74 -9.9637 2.00000 75 -9.9496 2.00000 76 -9.9176 2.00000 77 -9.8602 2.00000 78 -9.7331 2.00000 79 -9.6200 2.00000 80 -9.6109 2.00000 81 -9.5851 2.00000 82 -9.4505 2.00000 83 -9.4475 2.00000 84 -9.3664 2.00000 85 -9.1485 2.00000 86 -8.7028 2.00000 87 -8.6568 2.00000 88 -8.5429 2.00000 89 -8.5325 2.00000 90 -8.3782 2.00000 91 -8.3368 2.00000 92 -8.2904 2.00000 93 -8.2357 2.00000 94 -8.1826 2.00000 95 -8.1421 2.00000 96 -8.1388 2.00000 97 -8.0309 2.00000 98 -8.0169 2.00000 99 -7.9219 2.00000 100 -7.8182 2.00000 101 -7.7864 2.00000 102 -7.7258 2.00000 103 -7.7128 2.00000 104 -7.6768 2.00000 105 -7.6552 2.00000 106 -7.6424 2.00000 107 -7.5989 2.00000 108 -7.5516 2.00000 109 -7.5406 2.00000 110 -7.5250 2.00000 111 -7.5024 2.00000 112 -7.4836 2.00000 113 -7.4492 2.00000 114 -7.2570 2.00000 115 -7.0800 2.00000 116 -6.9334 2.00000 117 -6.8017 2.00000 118 -6.7897 2.00000 119 -6.6955 2.00000 120 -6.6834 2.00000 121 -6.6448 2.00000 122 -6.6241 2.00000 123 -6.5202 2.00000 124 -6.4010 2.00000 125 -6.2606 2.00000 126 -6.1063 2.00000 127 -6.0126 2.00000 128 -5.9964 2.00000 129 -5.9083 2.00000 130 -5.8962 2.00000 131 -5.8707 2.00000 132 -5.7935 2.00000 133 -5.5244 2.00000 134 -5.4625 2.00000 135 -5.2550 2.00000 136 -5.2309 2.00000 137 -4.9568 2.00000 138 -4.9064 2.00000 139 -4.8653 2.00000 140 -4.7091 2.00000 141 -4.5531 2.00000 142 -4.4263 2.00000 143 -4.4046 2.00000 144 -4.3121 2.00000 145 -4.2108 2.00000 146 -4.1718 2.00000 147 -3.9330 2.00000 148 -3.8953 2.00000 149 -3.7839 2.00000 150 -3.7833 2.00000 151 -3.6849 2.00000 152 -3.6809 2.00000 153 -3.4568 2.00000 154 -3.3982 2.00000 155 -2.4966 2.00000 156 -2.4077 2.00000 157 -2.1916 2.00000 158 -2.1095 2.00000 159 -1.9219 1.96584 160 -1.8907 1.78364 161 -1.8454 0.96340 162 -0.7599 0.00000 163 -0.0230 0.00000 164 0.0254 0.00000 165 0.6838 0.00000 166 0.9720 0.00000 167 1.3670 0.00000 168 1.5812 0.00000 169 1.6839 0.00000 170 1.7576 0.00000 171 2.0655 0.00000 172 2.1301 0.00000 173 2.4245 0.00000 174 2.4627 0.00000 175 2.6450 0.00000 176 2.7146 0.00000 177 2.7472 0.00000 178 2.8247 0.00000 179 2.9809 0.00000 180 3.0819 0.00000 181 3.1160 0.00000 182 3.1458 0.00000 183 3.1609 0.00000 184 3.3419 0.00000 185 3.3439 0.00000 186 3.4601 0.00000 187 3.5540 0.00000 188 3.6243 0.00000 189 3.6647 0.00000 190 3.7929 0.00000 191 3.7946 0.00000 192 3.9611 0.00000 193 4.0020 0.00000 194 4.1815 0.00000 195 4.2300 0.00000 196 4.2324 0.00000 197 4.2447 0.00000 198 4.3791 0.00000 199 4.4678 0.00000 200 4.5133 0.00000 201 4.5855 0.00000 202 4.7436 0.00000 203 4.8996 0.00000 204 4.9354 0.00000 205 5.0119 0.00000 206 5.0492 0.00000 207 5.1143 0.00000 208 5.1859 0.00000 209 5.2897 0.00000 210 5.3564 0.00000 211 5.3786 0.00000 212 5.4052 0.00000 213 5.4820 0.00000 214 5.5447 0.00000 215 5.5714 0.00000 216 5.6509 0.00000 217 5.6966 0.00000 218 5.7061 0.00000 219 5.7563 0.00000 220 5.8165 0.00000 221 5.8373 0.00000 222 5.8502 0.00000 223 5.9343 0.00000 224 5.9953 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2926 2.00000 2 -28.2842 2.00000 3 -26.4677 2.00000 4 -26.4646 2.00000 5 -25.5795 2.00000 6 -25.5575 2.00000 7 -25.3363 2.00000 8 -25.3289 2.00000 9 -25.1884 2.00000 10 -25.0941 2.00000 11 -24.9408 2.00000 12 -24.9351 2.00000 13 -24.5596 2.00000 14 -24.5519 2.00000 15 -24.4331 2.00000 16 -24.4230 2.00000 17 -24.1782 2.00000 18 -24.1707 2.00000 19 -24.0328 2.00000 20 -24.0166 2.00000 21 -23.9099 2.00000 22 -23.8502 2.00000 23 -23.4449 2.00000 24 -23.4380 2.00000 25 -23.1436 2.00000 26 -23.1359 2.00000 27 -22.1454 2.00000 28 -22.1387 2.00000 29 -21.8487 2.00000 30 -21.8447 2.00000 31 -21.5281 2.00000 32 -21.4803 2.00000 33 -21.2028 2.00000 34 -21.1611 2.00000 35 -20.3358 2.00000 36 -20.3062 2.00000 37 -20.2952 2.00000 38 -20.2837 2.00000 39 -20.0848 2.00000 40 -20.0452 2.00000 41 -14.5902 2.00000 42 -14.4168 2.00000 43 -14.3163 2.00000 44 -14.3096 2.00000 45 -13.6191 2.00000 46 -13.5217 2.00000 47 -13.2759 2.00000 48 -13.2252 2.00000 49 -12.9696 2.00000 50 -12.9688 2.00000 51 -12.8907 2.00000 52 -12.7583 2.00000 53 -12.4604 2.00000 54 -12.3370 2.00000 55 -11.8124 2.00000 56 -11.7768 2.00000 57 -11.5066 2.00000 58 -11.4673 2.00000 59 -11.3136 2.00000 60 -11.2851 2.00000 61 -11.1838 2.00000 62 -11.1756 2.00000 63 -11.0690 2.00000 64 -10.9558 2.00000 65 -10.8183 2.00000 66 -10.7107 2.00000 67 -10.7026 2.00000 68 -10.6293 2.00000 69 -10.5018 2.00000 70 -10.4313 2.00000 71 -10.1533 2.00000 72 -10.0354 2.00000 73 -9.9693 2.00000 74 -9.9627 2.00000 75 -9.9451 2.00000 76 -9.8791 2.00000 77 -9.7993 2.00000 78 -9.7968 2.00000 79 -9.6885 2.00000 80 -9.6383 2.00000 81 -9.5602 2.00000 82 -9.4753 2.00000 83 -9.4186 2.00000 84 -9.3342 2.00000 85 -9.1113 2.00000 86 -8.8225 2.00000 87 -8.6607 2.00000 88 -8.5607 2.00000 89 -8.5168 2.00000 90 -8.4048 2.00000 91 -8.3504 2.00000 92 -8.3137 2.00000 93 -8.2049 2.00000 94 -8.1788 2.00000 95 -8.0901 2.00000 96 -8.0773 2.00000 97 -7.9990 2.00000 98 -7.9942 2.00000 99 -7.9339 2.00000 100 -7.9225 2.00000 101 -7.8420 2.00000 102 -7.8263 2.00000 103 -7.7657 2.00000 104 -7.7175 2.00000 105 -7.7020 2.00000 106 -7.6161 2.00000 107 -7.6003 2.00000 108 -7.5439 2.00000 109 -7.5327 2.00000 110 -7.5120 2.00000 111 -7.4574 2.00000 112 -7.4568 2.00000 113 -7.4331 2.00000 114 -7.3652 2.00000 115 -7.0046 2.00000 116 -6.9684 2.00000 117 -6.7888 2.00000 118 -6.7837 2.00000 119 -6.6938 2.00000 120 -6.6612 2.00000 121 -6.6611 2.00000 122 -6.6348 2.00000 123 -6.4000 2.00000 124 -6.3826 2.00000 125 -6.2103 2.00000 126 -6.1524 2.00000 127 -6.1142 2.00000 128 -6.0484 2.00000 129 -5.9077 2.00000 130 -5.9034 2.00000 131 -5.8796 2.00000 132 -5.8772 2.00000 133 -5.5579 2.00000 134 -5.5061 2.00000 135 -5.2368 2.00000 136 -5.2174 2.00000 137 -4.9622 2.00000 138 -4.9342 2.00000 139 -4.8575 2.00000 140 -4.7869 2.00000 141 -4.5149 2.00000 142 -4.4629 2.00000 143 -4.3425 2.00000 144 -4.2959 2.00000 145 -4.2256 2.00000 146 -4.2245 2.00000 147 -3.9196 2.00000 148 -3.9132 2.00000 149 -3.7764 2.00000 150 -3.7647 2.00000 151 -3.6982 2.00000 152 -3.6949 2.00000 153 -3.4313 2.00000 154 -3.4005 2.00000 155 -2.4665 2.00000 156 -2.4232 2.00000 157 -2.1670 2.00000 158 -2.1270 2.00000 159 -1.9205 1.96234 160 -1.9049 1.89824 161 -1.4976 0.00000 162 -0.7502 0.00000 163 -0.1669 0.00000 164 0.2376 0.00000 165 0.4914 0.00000 166 0.7227 0.00000 167 1.2053 0.00000 168 1.4726 0.00000 169 1.5481 0.00000 170 1.9458 0.00000 171 2.1039 0.00000 172 2.3130 0.00000 173 2.3874 0.00000 174 2.5552 0.00000 175 2.6348 0.00000 176 2.7017 0.00000 177 2.8174 0.00000 178 2.8742 0.00000 179 3.0709 0.00000 180 3.1304 0.00000 181 3.1700 0.00000 182 3.2733 0.00000 183 3.2994 0.00000 184 3.3303 0.00000 185 3.3918 0.00000 186 3.4111 0.00000 187 3.5310 0.00000 188 3.6788 0.00000 189 3.7769 0.00000 190 3.7830 0.00000 191 3.8654 0.00000 192 3.9056 0.00000 193 4.0321 0.00000 194 4.1072 0.00000 195 4.1567 0.00000 196 4.3317 0.00000 197 4.4526 0.00000 198 4.4865 0.00000 199 4.5246 0.00000 200 4.5988 0.00000 201 4.6565 0.00000 202 4.6900 0.00000 203 4.7938 0.00000 204 4.8005 0.00000 205 4.8072 0.00000 206 5.0055 0.00000 207 5.0426 0.00000 208 5.1761 0.00000 209 5.1770 0.00000 210 5.2558 0.00000 211 5.3867 0.00000 212 5.4133 0.00000 213 5.4394 0.00000 214 5.4787 0.00000 215 5.5753 0.00000 216 5.6040 0.00000 217 5.6977 0.00000 218 5.7224 0.00000 219 5.7780 0.00000 220 5.7921 0.00000 221 5.9028 0.00000 222 5.9103 0.00000 223 6.0124 0.00000 224 6.0675 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2906 2.00000 2 -28.2906 2.00000 3 -26.4663 2.00000 4 -26.4663 2.00000 5 -25.5644 2.00000 6 -25.5644 2.00000 7 -25.3614 2.00000 8 -25.3614 2.00000 9 -25.0900 2.00000 10 -25.0900 2.00000 11 -24.9498 2.00000 12 -24.9498 2.00000 13 -24.5137 2.00000 14 -24.5137 2.00000 15 -24.4289 2.00000 16 -24.4288 2.00000 17 -24.1410 2.00000 18 -24.1410 2.00000 19 -24.1053 2.00000 20 -24.1053 2.00000 21 -23.8979 2.00000 22 -23.8979 2.00000 23 -23.4383 2.00000 24 -23.4383 2.00000 25 -23.1419 2.00000 26 -23.1419 2.00000 27 -22.1450 2.00000 28 -22.1450 2.00000 29 -21.8240 2.00000 30 -21.8240 2.00000 31 -21.5221 2.00000 32 -21.5221 2.00000 33 -21.1881 2.00000 34 -21.1881 2.00000 35 -20.3181 2.00000 36 -20.3181 2.00000 37 -20.2812 2.00000 38 -20.2812 2.00000 39 -20.0713 2.00000 40 -20.0713 2.00000 41 -14.4583 2.00000 42 -14.4583 2.00000 43 -14.3129 2.00000 44 -14.3129 2.00000 45 -13.3762 2.00000 46 -13.3762 2.00000 47 -13.3023 2.00000 48 -13.3023 2.00000 49 -13.0460 2.00000 50 -13.0460 2.00000 51 -12.7255 2.00000 52 -12.7255 2.00000 53 -12.5512 2.00000 54 -12.5512 2.00000 55 -11.6813 2.00000 56 -11.6813 2.00000 57 -11.5354 2.00000 58 -11.5354 2.00000 59 -11.3941 2.00000 60 -11.3941 2.00000 61 -11.2492 2.00000 62 -11.2492 2.00000 63 -11.0735 2.00000 64 -11.0735 2.00000 65 -10.7678 2.00000 66 -10.7677 2.00000 67 -10.6461 2.00000 68 -10.6461 2.00000 69 -10.5637 2.00000 70 -10.5637 2.00000 71 -10.0845 2.00000 72 -10.0845 2.00000 73 -9.9929 2.00000 74 -9.9929 2.00000 75 -9.8917 2.00000 76 -9.8917 2.00000 77 -9.6718 2.00000 78 -9.6718 2.00000 79 -9.6139 2.00000 80 -9.6139 2.00000 81 -9.6002 2.00000 82 -9.6002 2.00000 83 -9.4357 2.00000 84 -9.4357 2.00000 85 -8.9605 2.00000 86 -8.9605 2.00000 87 -8.6018 2.00000 88 -8.6018 2.00000 89 -8.4121 2.00000 90 -8.4121 2.00000 91 -8.3006 2.00000 92 -8.3006 2.00000 93 -8.2492 2.00000 94 -8.2492 2.00000 95 -8.1010 2.00000 96 -8.1010 2.00000 97 -8.0091 2.00000 98 -8.0091 2.00000 99 -7.8774 2.00000 100 -7.8774 2.00000 101 -7.7874 2.00000 102 -7.7874 2.00000 103 -7.6390 2.00000 104 -7.6390 2.00000 105 -7.6084 2.00000 106 -7.6084 2.00000 107 -7.5784 2.00000 108 -7.5784 2.00000 109 -7.5368 2.00000 110 -7.5368 2.00000 111 -7.5202 2.00000 112 -7.5202 2.00000 113 -7.3796 2.00000 114 -7.3796 2.00000 115 -7.0503 2.00000 116 -7.0502 2.00000 117 -6.8448 2.00000 118 -6.8448 2.00000 119 -6.6876 2.00000 120 -6.6876 2.00000 121 -6.6245 2.00000 122 -6.6245 2.00000 123 -6.4163 2.00000 124 -6.4163 2.00000 125 -6.1199 2.00000 126 -6.1198 2.00000 127 -6.0530 2.00000 128 -6.0530 2.00000 129 -5.9051 2.00000 130 -5.9051 2.00000 131 -5.8319 2.00000 132 -5.8319 2.00000 133 -5.4844 2.00000 134 -5.4844 2.00000 135 -5.2515 2.00000 136 -5.2515 2.00000 137 -4.9354 2.00000 138 -4.9354 2.00000 139 -4.7650 2.00000 140 -4.7650 2.00000 141 -4.4807 2.00000 142 -4.4807 2.00000 143 -4.3590 2.00000 144 -4.3590 2.00000 145 -4.2236 2.00000 146 -4.2236 2.00000 147 -3.9141 2.00000 148 -3.9141 2.00000 149 -3.7588 2.00000 150 -3.7588 2.00000 151 -3.7120 2.00000 152 -3.7120 2.00000 153 -3.4223 2.00000 154 -3.4223 2.00000 155 -2.4473 2.00000 156 -2.4473 2.00000 157 -2.1496 2.00000 158 -2.1496 2.00000 159 -1.9097 1.92352 160 -1.9096 1.92343 161 -1.4623 0.00000 162 -1.4623 0.00000 163 0.3458 0.00000 164 0.3458 0.00000 165 0.9708 0.00000 166 0.9708 0.00000 167 1.1972 0.00000 168 1.1972 0.00000 169 1.5727 0.00000 170 1.5727 0.00000 171 1.9328 0.00000 172 1.9328 0.00000 173 2.4034 0.00000 174 2.4034 0.00000 175 2.7785 0.00000 176 2.7785 0.00000 177 2.8869 0.00000 178 2.8869 0.00000 179 3.1341 0.00000 180 3.1341 0.00000 181 3.1601 0.00000 182 3.1601 0.00000 183 3.2534 0.00000 184 3.2534 0.00000 185 3.4391 0.00000 186 3.4391 0.00000 187 3.6159 0.00000 188 3.6159 0.00000 189 3.7461 0.00000 190 3.7461 0.00000 191 3.9170 0.00000 192 3.9170 0.00000 193 4.2269 0.00000 194 4.2269 0.00000 195 4.2812 0.00000 196 4.2812 0.00000 197 4.3508 0.00000 198 4.3508 0.00000 199 4.4748 0.00000 200 4.4748 0.00000 201 4.6732 0.00000 202 4.6732 0.00000 203 4.7943 0.00000 204 4.7943 0.00000 205 4.9130 0.00000 206 4.9131 0.00000 207 5.0062 0.00000 208 5.0062 0.00000 209 5.0689 0.00000 210 5.0690 0.00000 211 5.3043 0.00000 212 5.3043 0.00000 213 5.4739 0.00000 214 5.4740 0.00000 215 5.6207 0.00000 216 5.6207 0.00000 217 5.6627 0.00000 218 5.6627 0.00000 219 5.7443 0.00000 220 5.7443 0.00000 221 5.8557 0.00000 222 5.8557 0.00000 223 5.9109 0.00000 224 5.9109 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2893 2.00000 2 -28.2874 2.00000 3 -26.4667 2.00000 4 -26.4656 2.00000 5 -25.5738 2.00000 6 -25.5516 2.00000 7 -25.3718 2.00000 8 -25.3589 2.00000 9 -25.0883 2.00000 10 -25.0882 2.00000 11 -24.9850 2.00000 12 -24.9358 2.00000 13 -24.5641 2.00000 14 -24.5607 2.00000 15 -24.4285 2.00000 16 -24.4277 2.00000 17 -24.1752 2.00000 18 -24.1729 2.00000 19 -24.0433 2.00000 20 -23.9907 2.00000 21 -23.9211 2.00000 22 -23.8488 2.00000 23 -23.4421 2.00000 24 -23.4406 2.00000 25 -23.1465 2.00000 26 -23.1333 2.00000 27 -22.1443 2.00000 28 -22.1402 2.00000 29 -21.8551 2.00000 30 -21.8418 2.00000 31 -21.5197 2.00000 32 -21.4771 2.00000 33 -21.2164 2.00000 34 -21.1551 2.00000 35 -20.3387 2.00000 36 -20.3089 2.00000 37 -20.2897 2.00000 38 -20.2845 2.00000 39 -20.0833 2.00000 40 -20.0458 2.00000 41 -14.5450 2.00000 42 -14.4964 2.00000 43 -14.3180 2.00000 44 -14.3093 2.00000 45 -13.5182 2.00000 46 -13.4009 2.00000 47 -13.3017 2.00000 48 -13.2757 2.00000 49 -13.0653 2.00000 50 -13.0467 2.00000 51 -12.8572 2.00000 52 -12.7730 2.00000 53 -12.5109 2.00000 54 -12.3331 2.00000 55 -11.6995 2.00000 56 -11.6200 2.00000 57 -11.5510 2.00000 58 -11.5332 2.00000 59 -11.3954 2.00000 60 -11.2356 2.00000 61 -11.2300 2.00000 62 -11.1563 2.00000 63 -11.0065 2.00000 64 -10.9950 2.00000 65 -10.8197 2.00000 66 -10.7390 2.00000 67 -10.7147 2.00000 68 -10.6091 2.00000 69 -10.5469 2.00000 70 -10.4712 2.00000 71 -10.0527 2.00000 72 -10.0469 2.00000 73 -9.9795 2.00000 74 -9.9487 2.00000 75 -9.9070 2.00000 76 -9.8981 2.00000 77 -9.8363 2.00000 78 -9.7400 2.00000 79 -9.6845 2.00000 80 -9.6047 2.00000 81 -9.5569 2.00000 82 -9.5283 2.00000 83 -9.4150 2.00000 84 -9.3498 2.00000 85 -9.0292 2.00000 86 -9.0253 2.00000 87 -8.6754 2.00000 88 -8.5363 2.00000 89 -8.4836 2.00000 90 -8.4256 2.00000 91 -8.3867 2.00000 92 -8.3217 2.00000 93 -8.2022 2.00000 94 -8.1559 2.00000 95 -8.1180 2.00000 96 -8.0602 2.00000 97 -8.0091 2.00000 98 -7.9746 2.00000 99 -7.9410 2.00000 100 -7.8944 2.00000 101 -7.8082 2.00000 102 -7.7819 2.00000 103 -7.6911 2.00000 104 -7.6850 2.00000 105 -7.6560 2.00000 106 -7.6369 2.00000 107 -7.5768 2.00000 108 -7.5685 2.00000 109 -7.5310 2.00000 110 -7.5216 2.00000 111 -7.4685 2.00000 112 -7.4442 2.00000 113 -7.4084 2.00000 114 -7.3928 2.00000 115 -7.0998 2.00000 116 -7.0308 2.00000 117 -6.8857 2.00000 118 -6.7870 2.00000 119 -6.6925 2.00000 120 -6.6670 2.00000 121 -6.6339 2.00000 122 -6.5684 2.00000 123 -6.4297 2.00000 124 -6.2754 2.00000 125 -6.1890 2.00000 126 -6.1649 2.00000 127 -6.1426 2.00000 128 -6.1003 2.00000 129 -5.9204 2.00000 130 -5.9023 2.00000 131 -5.8730 2.00000 132 -5.8715 2.00000 133 -5.5835 2.00000 134 -5.4666 2.00000 135 -5.2224 2.00000 136 -5.2153 2.00000 137 -4.9599 2.00000 138 -4.9293 2.00000 139 -4.8281 2.00000 140 -4.8195 2.00000 141 -4.5085 2.00000 142 -4.4634 2.00000 143 -4.3657 2.00000 144 -4.3036 2.00000 145 -4.2183 2.00000 146 -4.2097 2.00000 147 -3.9257 2.00000 148 -3.9021 2.00000 149 -3.7956 2.00000 150 -3.7524 2.00000 151 -3.7242 2.00000 152 -3.6881 2.00000 153 -3.4153 2.00000 154 -3.4057 2.00000 155 -2.4812 2.00000 156 -2.4180 2.00000 157 -2.1659 2.00000 158 -2.1209 2.00000 159 -1.9135 1.94006 160 -1.9088 1.91944 161 -1.1770 0.00000 162 -1.1624 0.00000 163 -0.1985 0.00000 164 -0.0043 0.00000 165 0.7854 0.00000 166 0.9481 0.00000 167 1.2742 0.00000 168 1.6596 0.00000 169 1.7320 0.00000 170 1.7919 0.00000 171 1.9853 0.00000 172 2.0250 0.00000 173 2.4737 0.00000 174 2.5627 0.00000 175 2.5814 0.00000 176 2.7575 0.00000 177 2.8121 0.00000 178 2.8416 0.00000 179 2.9644 0.00000 180 2.9976 0.00000 181 3.2052 0.00000 182 3.2650 0.00000 183 3.2672 0.00000 184 3.3370 0.00000 185 3.3894 0.00000 186 3.4058 0.00000 187 3.5665 0.00000 188 3.6039 0.00000 189 3.6753 0.00000 190 3.7552 0.00000 191 3.8679 0.00000 192 3.8887 0.00000 193 4.0164 0.00000 194 4.1681 0.00000 195 4.2659 0.00000 196 4.3203 0.00000 197 4.4102 0.00000 198 4.4874 0.00000 199 4.5151 0.00000 200 4.5271 0.00000 201 4.7172 0.00000 202 4.7851 0.00000 203 4.8366 0.00000 204 4.9175 0.00000 205 4.9458 0.00000 206 5.0185 0.00000 207 5.0549 0.00000 208 5.1033 0.00000 209 5.2452 0.00000 210 5.2504 0.00000 211 5.3072 0.00000 212 5.4262 0.00000 213 5.4777 0.00000 214 5.4925 0.00000 215 5.5535 0.00000 216 5.5863 0.00000 217 5.6686 0.00000 218 5.6731 0.00000 219 5.7108 0.00000 220 5.7834 0.00000 221 5.7953 0.00000 222 5.9137 0.00000 223 5.9213 0.00000 224 5.9810 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.006 -0.004 9.682 30.955 0.000 0.012 -0.007 0.001 0.025 -0.015 0.000 0.000 6.920 0.001 -0.000 10.353 0.001 -0.001 0.002 0.012 0.001 6.921 0.001 0.001 10.355 0.001 -0.002 -0.007 -0.000 0.001 6.920 -0.001 0.001 10.353 0.000 0.001 10.353 0.001 -0.001 14.571 0.001 -0.001 0.006 0.025 0.001 10.355 0.001 0.001 14.573 0.002 -0.004 -0.015 -0.001 0.001 10.353 -0.001 0.002 14.569 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.908 -0.042 -0.001 -0.044 0.024 -0.000 0.006 -0.004 0.009 0.008 -0.010 -0.013 0.017 -0.042 0.002 -0.000 0.002 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.098 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.002 0.003 0.099 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.024 -0.002 0.005 -0.007 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.012 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.006 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 -0.001 0.012 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.012 0.008 -0.013 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.012 0.042 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289380 Edisp (eV): -5.20310 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78490.39580 78548.22842-85114.12768 -251.69179 596.05278 99.82343 Hartree 83270.08381 83488.34162-77554.58495 -98.28060 274.73140 78.98477 E(xc) -1469.75714 -1470.67561 -1472.64491 -0.88163 1.66585 0.15483 Local ************************158337.31144 311.36431 -789.72460 -179.47224 n-local -843.91414 -838.20186 -852.42767 -1.63216 2.68139 0.82181 augment 205.65058 212.31670 217.84157 2.43368 -5.35461 0.17061 Kinetic 6048.15725 6130.41843 6228.99419 37.92484 -79.43915 0.49644 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70275 -6.79391 -5.77524 0.02314 0.19031 -0.03155 ------------------------------------------------------------------------------------- Total 2.74556 -2.94586 -2.67460 -0.74021 0.80338 0.94810 in kB 2.36997 -2.54287 -2.30872 -0.63896 0.69348 0.81840 external pressure = -0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.405E+01 -.297E+01 0.147E+03 -.324E+01 0.292E+01 -.149E+03 -.849E+00 0.151E-01 0.151E+01 -.700E-04 0.140E-03 0.180E-03 0.405E+01 -.297E+01 0.147E+03 -.324E+01 0.292E+01 -.149E+03 -.849E+00 0.151E-01 0.151E+01 -.339E-04 -.469E-04 0.170E-03 0.339E+01 -.294E+01 -.280E+03 -.351E+01 0.231E+01 0.279E+03 0.676E-01 0.576E+00 0.121E+01 0.341E-03 -.176E-03 0.269E-02 0.339E+01 -.294E+01 -.280E+03 -.351E+01 0.231E+01 0.279E+03 0.676E-01 0.576E+00 0.121E+01 0.341E-03 -.181E-03 0.269E-02 -.249E+01 -.104E+02 -.282E+03 0.183E+01 0.122E+02 0.277E+03 0.695E+00 -.174E+01 0.516E+01 -.222E-04 -.786E-03 0.718E-02 0.308E+01 0.765E+01 0.990E+03 -.465E+01 -.101E+02 -.996E+03 0.156E+01 0.227E+01 0.611E+01 -.889E-03 0.243E-03 0.200E-02 -.249E+01 -.104E+02 -.282E+03 0.183E+01 0.122E+02 0.277E+03 0.695E+00 -.174E+01 0.516E+01 -.291E-04 -.830E-03 0.715E-02 0.308E+01 0.765E+01 0.990E+03 -.465E+01 -.101E+02 -.996E+03 0.156E+01 0.227E+01 0.611E+01 -.774E-03 0.589E-03 0.222E-02 -.185E+03 0.108E+03 -.192E+03 0.221E+03 -.130E+03 0.183E+03 -.356E+02 0.211E+02 0.919E+01 -.851E-03 0.655E-03 0.774E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.144E+02 -.250E-03 -.961E-03 -.872E-03 -.185E+03 0.108E+03 -.192E+03 0.221E+03 -.130E+03 0.183E+03 -.356E+02 0.211E+02 0.919E+01 -.856E-03 0.676E-03 0.779E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.144E+02 0.883E-03 -.305E-02 -.387E-03 -.288E+02 -.957E+02 -.830E+03 0.317E+02 0.108E+03 0.862E+03 -.289E+01 -.122E+02 -.324E+02 -.103E-02 0.228E-03 0.732E-02 -.746E-01 0.218E+03 0.127E+04 -.190E+00 -.256E+03 -.131E+04 0.287E+00 0.384E+02 0.374E+02 0.742E-04 0.133E-02 0.112E-02 -.288E+02 -.957E+02 -.830E+03 0.317E+02 0.108E+03 0.862E+03 -.289E+01 -.122E+02 -.324E+02 -.103E-02 0.207E-03 0.732E-02 -.745E-01 0.218E+03 0.127E+04 -.190E+00 -.256E+03 -.131E+04 0.287E+00 0.384E+02 0.374E+02 0.119E-04 -.394E-04 -.658E-03 0.164E+01 -.191E+03 0.767E+02 -.241E+01 0.229E+03 -.110E+03 0.748E+00 -.374E+02 0.335E+02 -.204E-02 -.126E-02 0.322E-02 0.560E+02 0.116E+03 0.499E+03 -.620E+02 -.130E+03 -.470E+03 0.591E+01 0.144E+02 -.300E+02 0.766E-03 0.380E-03 0.806E-03 0.164E+01 -.191E+03 0.767E+02 -.241E+01 0.229E+03 -.110E+03 0.748E+00 -.374E+02 0.335E+02 -.206E-02 -.137E-02 0.322E-02 0.560E+02 0.116E+03 0.499E+03 -.620E+02 -.130E+03 -.470E+03 0.591E+01 0.144E+02 -.300E+02 0.412E-03 -.142E-03 0.194E-02 0.177E+03 0.143E+03 -.246E+03 -.210E+03 -.170E+03 0.241E+03 0.329E+02 0.270E+02 0.497E+01 -.189E-04 -.754E-03 0.853E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.637E+01 -.133E-02 -.737E-03 -.161E-02 0.177E+03 0.143E+03 -.246E+03 -.210E+03 -.170E+03 0.241E+03 0.329E+02 0.270E+02 0.497E+01 -.311E-04 -.777E-03 0.847E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.637E+01 0.678E-04 0.516E-03 -.130E-02 -.235E+02 -.239E+02 0.238E+03 0.164E+02 0.253E+02 -.277E+03 0.698E+01 -.139E+01 0.396E+02 -.748E-03 0.223E-02 0.214E-02 0.296E+02 0.367E+02 0.573E+03 -.233E+02 -.470E+02 -.546E+03 -.628E+01 0.103E+02 -.268E+02 0.349E-03 0.583E-03 0.138E-02 -.235E+02 -.239E+02 0.238E+03 0.164E+02 0.253E+02 -.277E+03 0.698E+01 -.139E+01 0.396E+02 -.819E-03 0.206E-02 0.224E-02 0.296E+02 0.367E+02 0.573E+03 -.233E+02 -.470E+02 -.546E+03 -.628E+01 0.103E+02 -.268E+02 0.805E-03 -.214E-03 0.146E-02 -.285E+02 0.356E+02 0.616E+02 0.657E+02 -.544E+02 -.494E+02 -.373E+02 0.188E+02 -.123E+02 -.247E-02 0.149E-02 0.308E-02 0.521E+02 -.590E+02 0.792E+03 -.787E+02 0.711E+02 -.785E+03 0.266E+02 -.121E+02 -.645E+01 -.766E-03 -.174E-02 -.882E-03 -.285E+02 0.356E+02 0.616E+02 0.657E+02 -.544E+02 -.494E+02 -.373E+02 0.188E+02 -.123E+02 -.256E-02 0.174E-02 0.303E-02 0.521E+02 -.590E+02 0.792E+03 -.787E+02 0.711E+02 -.785E+03 0.266E+02 -.121E+02 -.645E+01 -.385E-03 -.873E-03 -.105E-02 0.397E+02 -.210E+02 0.196E+03 -.589E+02 0.380E+02 -.168E+03 0.192E+02 -.169E+02 -.278E+02 -.154E-02 -.270E-02 0.127E-02 -.494E+02 -.978E+01 0.492E+03 0.342E+02 -.562E+01 -.468E+03 0.153E+02 0.154E+02 -.246E+02 -.578E-03 -.951E-03 0.324E-02 0.397E+02 -.210E+02 0.196E+03 -.589E+02 0.380E+02 -.168E+03 0.192E+02 -.169E+02 -.278E+02 -.160E-02 -.293E-02 0.840E-03 -.494E+02 -.978E+01 0.492E+03 0.342E+02 -.562E+01 -.468E+03 0.153E+02 0.154E+02 -.246E+02 -.264E-03 -.924E-03 0.354E-02 0.610E+01 0.277E+00 -.742E+03 -.232E+02 0.123E+01 0.769E+03 0.172E+02 -.153E+01 -.268E+02 -.199E-02 -.519E-03 0.814E-02 0.108E+02 0.230E+01 -.108E+04 -.271E+02 0.171E+02 0.110E+04 0.164E+02 -.193E+02 -.279E+02 0.911E-03 -.131E-02 0.629E-02 0.610E+01 0.277E+00 -.742E+03 -.232E+02 0.123E+01 0.769E+03 0.172E+02 -.153E+01 -.268E+02 -.199E-02 -.533E-03 0.815E-02 0.108E+02 0.230E+01 -.108E+04 -.271E+02 0.171E+02 0.110E+04 0.164E+02 -.193E+02 -.279E+02 0.909E-03 -.131E-02 0.628E-02 0.582E+01 -.791E+00 -.808E+03 0.788E+01 0.275E+01 0.837E+03 -.137E+02 -.194E+01 -.288E+02 0.377E-02 0.153E-02 0.788E-02 -.303E+02 0.154E+02 -.105E+04 0.672E+02 -.700E+01 0.106E+04 -.369E+02 -.846E+01 -.502E+01 0.129E-02 0.144E-02 0.472E-02 0.582E+01 -.791E+00 -.808E+03 0.788E+01 0.275E+01 0.837E+03 -.137E+02 -.194E+01 -.288E+02 0.377E-02 0.154E-02 0.786E-02 -.303E+02 0.154E+02 -.105E+04 0.672E+02 -.700E+01 0.106E+04 -.369E+02 -.846E+01 -.502E+01 0.129E-02 0.144E-02 0.473E-02 -.937E+01 -.436E+02 -.108E+04 0.194E+02 0.568E+02 0.105E+04 -.101E+02 -.131E+02 0.382E+02 0.516E-02 -.201E-02 0.470E-02 0.877E+01 0.995E+00 -.440E+03 -.953E+01 0.548E+01 0.468E+03 0.732E+00 -.648E+01 -.285E+02 0.318E-03 0.315E-02 0.733E-02 -.937E+01 -.436E+02 -.108E+04 0.194E+02 0.568E+02 0.105E+04 -.101E+02 -.131E+02 0.382E+02 0.516E-02 -.201E-02 0.470E-02 0.877E+01 0.995E+00 -.440E+03 -.953E+01 0.548E+01 0.468E+03 0.732E+00 -.648E+01 -.285E+02 0.315E-03 0.318E-02 0.736E-02 0.132E+02 -.467E+02 -.274E+02 -.156E+02 0.523E+02 0.331E+02 0.243E+01 -.557E+01 -.566E+01 -.595E-04 0.749E-04 0.426E-03 0.309E+01 0.175E+02 0.171E+03 -.127E+01 -.205E+02 -.176E+03 -.188E+01 0.307E+01 0.483E+01 -.151E-03 0.119E-03 0.192E-03 0.132E+02 -.467E+02 -.274E+02 -.156E+02 0.523E+02 0.331E+02 0.243E+01 -.557E+01 -.566E+01 -.611E-04 0.615E-04 0.444E-03 0.309E+01 0.175E+02 0.171E+03 -.127E+01 -.205E+02 -.176E+03 -.188E+01 0.307E+01 0.483E+01 -.165E-04 -.577E-04 0.185E-03 -.444E+02 0.351E+02 -.284E+01 0.498E+02 -.402E+02 0.645E+01 -.535E+01 0.512E+01 -.357E+01 0.713E-04 -.163E-04 0.434E-03 0.369E+02 -.210E+02 0.127E+03 -.418E+02 0.259E+02 -.129E+03 0.484E+01 -.489E+01 0.192E+01 -.153E-03 0.247E-03 0.125E-03 -.444E+02 0.351E+02 -.284E+01 0.498E+02 -.402E+02 0.645E+01 -.535E+01 0.512E+01 -.357E+01 0.584E-04 -.458E-04 0.444E-03 0.369E+02 -.210E+02 0.127E+03 -.418E+02 0.259E+02 -.129E+03 0.484E+01 -.489E+01 0.192E+01 -.691E-04 0.355E-04 0.241E-03 0.599E+02 0.349E+02 0.596E+02 -.662E+02 -.386E+02 -.632E+02 0.633E+01 0.375E+01 0.370E+01 0.688E-04 0.174E-03 0.318E-03 -.380E+02 -.208E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.809E+00 -.465E-04 -.625E-04 0.880E-04 0.599E+02 0.349E+02 0.596E+02 -.662E+02 -.386E+02 -.632E+02 0.633E+01 0.375E+01 0.370E+01 0.503E-04 0.222E-03 0.313E-03 -.380E+02 -.208E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.809E+00 0.111E-03 0.108E-03 -.631E-05 0.271E+02 -.638E+02 -.308E+01 -.296E+02 0.716E+02 0.481E+01 0.244E+01 -.778E+01 -.169E+01 0.237E-04 -.755E-04 0.400E-03 -.131E+02 0.284E+02 0.193E+03 0.141E+02 -.345E+02 -.198E+03 -.964E+00 0.606E+01 0.450E+01 -.159E-03 0.230E-03 0.796E-04 0.271E+02 -.638E+02 -.308E+01 -.296E+02 0.716E+02 0.481E+01 0.244E+01 -.778E+01 -.169E+01 0.140E-04 -.508E-04 0.375E-03 -.131E+02 0.284E+02 0.193E+03 0.141E+02 -.345E+02 -.198E+03 -.964E+00 0.606E+01 0.450E+01 -.485E-04 0.460E-03 0.668E-04 -.669E+02 -.327E+01 0.635E+02 0.744E+02 0.268E+01 -.654E+02 -.755E+01 0.539E+00 0.201E+01 0.733E-05 -.189E-03 0.192E-03 -.298E+01 -.235E+01 0.156E+03 0.224E+00 0.283E+01 -.161E+03 0.277E+01 -.438E+00 0.451E+01 0.630E-04 -.116E-03 0.270E-03 -.669E+02 -.327E+01 0.635E+02 0.744E+02 0.268E+01 -.654E+02 -.755E+01 0.539E+00 0.201E+01 -.378E-05 -.237E-03 0.100E-03 -.298E+01 -.235E+01 0.156E+03 0.224E+00 0.283E+01 -.161E+03 0.277E+01 -.438E+00 0.451E+01 0.156E-03 -.681E-04 0.305E-03 0.325E+02 0.366E+02 0.814E+02 -.352E+02 -.413E+02 -.854E+02 0.272E+01 0.469E+01 0.396E+01 0.629E-04 -.927E-04 0.195E-03 -.605E+02 -.406E+02 0.106E+03 0.671E+02 0.449E+02 -.107E+03 -.669E+01 -.431E+01 0.122E+01 -.385E-05 -.408E-04 0.131E-03 0.325E+02 0.366E+02 0.814E+02 -.352E+02 -.413E+02 -.854E+02 0.272E+01 0.469E+01 0.396E+01 0.678E-04 -.131E-03 0.361E-04 -.605E+02 -.406E+02 0.106E+03 0.671E+02 0.449E+02 -.107E+03 -.669E+01 -.431E+01 0.122E+01 0.263E-04 0.780E-05 0.159E-03 0.421E+01 -.164E+02 -.464E+02 -.545E+01 0.204E+02 0.412E+02 0.124E+01 -.397E+01 0.515E+01 -.193E-03 0.123E-03 0.113E-02 0.164E+02 0.669E+02 -.152E+03 -.173E+02 -.746E+02 0.151E+03 0.890E+00 0.755E+01 0.198E+01 0.170E-03 0.967E-03 0.146E-02 0.421E+01 -.164E+02 -.464E+02 -.545E+01 0.204E+02 0.412E+02 0.124E+01 -.397E+01 0.515E+01 -.193E-03 0.121E-03 0.113E-02 0.164E+02 0.669E+02 -.152E+03 -.173E+02 -.746E+02 0.151E+03 0.890E+00 0.755E+01 0.198E+01 0.170E-03 0.967E-03 0.145E-02 -.499E+02 0.157E+02 -.950E+02 0.560E+02 -.196E+02 0.932E+02 -.611E+01 0.391E+01 0.175E+01 0.735E-04 -.296E-03 0.123E-02 -.490E+02 -.149E+02 -.140E+03 0.549E+02 0.169E+02 0.136E+03 -.586E+01 -.202E+01 0.370E+01 -.593E-03 -.345E-03 0.156E-02 -.499E+02 0.157E+02 -.950E+02 0.560E+02 -.196E+02 0.932E+02 -.611E+01 0.391E+01 0.175E+01 0.727E-04 -.300E-03 0.124E-02 -.490E+02 -.149E+02 -.140E+03 0.549E+02 0.169E+02 0.136E+03 -.586E+01 -.202E+01 0.370E+01 -.593E-03 -.346E-03 0.156E-02 0.402E+02 0.187E+02 -.113E+03 -.456E+02 -.227E+02 0.111E+03 0.535E+01 0.396E+01 0.145E+01 -.312E-03 -.312E-03 0.115E-02 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.702E+01 -.263E+01 -.370E+01 0.100E-03 -.878E-04 0.805E-03 0.402E+02 0.187E+02 -.113E+03 -.456E+02 -.227E+02 0.111E+03 0.535E+01 0.396E+01 0.145E+01 -.312E-03 -.308E-03 0.115E-02 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.702E+01 -.263E+01 -.370E+01 0.100E-03 -.873E-04 0.805E-03 -.308E+01 -.205E+02 -.487E+02 0.422E+01 0.247E+02 0.429E+02 -.110E+01 -.420E+01 0.572E+01 0.219E-03 0.367E-03 0.109E-02 0.841E+01 0.477E+02 -.129E+03 -.102E+02 -.534E+02 0.125E+03 0.186E+01 0.575E+01 0.403E+01 0.327E-04 0.267E-03 0.125E-02 -.308E+01 -.205E+02 -.487E+02 0.422E+01 0.247E+02 0.429E+02 -.110E+01 -.420E+01 0.572E+01 0.218E-03 0.369E-03 0.108E-02 0.841E+01 0.477E+02 -.129E+03 -.102E+02 -.534E+02 0.125E+03 0.186E+01 0.575E+01 0.403E+01 0.325E-04 0.267E-03 0.125E-02 0.707E+02 -.244E+02 -.226E+03 -.777E+02 0.266E+02 0.230E+03 0.695E+01 -.221E+01 -.408E+01 0.246E-03 -.113E-03 0.556E-03 0.380E+02 0.237E+01 -.131E+01 -.444E+02 -.291E+01 -.363E+01 0.639E+01 0.547E+00 0.491E+01 -.180E-04 0.401E-04 0.951E-03 0.707E+02 -.244E+02 -.226E+03 -.777E+02 0.266E+02 0.230E+03 0.695E+01 -.221E+01 -.408E+01 0.246E-03 -.112E-03 0.556E-03 0.380E+02 0.237E+01 -.131E+01 -.444E+02 -.291E+01 -.363E+01 0.639E+01 0.547E+00 0.491E+01 -.195E-04 0.465E-04 0.959E-03 -.526E+02 0.365E+02 -.237E+03 0.579E+02 -.407E+02 0.242E+03 -.519E+01 0.414E+01 -.514E+01 -.119E-03 0.141E-03 0.427E-05 -.334E+02 0.166E+02 -.134E+02 0.398E+02 -.188E+02 0.954E+01 -.640E+01 0.214E+01 0.376E+01 0.198E-03 0.114E-03 0.103E-02 -.526E+02 0.365E+02 -.237E+03 0.579E+02 -.407E+02 0.242E+03 -.519E+01 0.414E+01 -.514E+01 -.119E-03 0.140E-03 0.424E-05 -.334E+02 0.166E+02 -.134E+02 0.398E+02 -.188E+02 0.954E+01 -.640E+01 0.214E+01 0.376E+01 0.198E-03 0.108E-03 0.102E-02 ----------------------------------------------------------------------------------------------- 0.111E+02 0.447E+02 0.904E+02 0.405E-12 -.178E-12 -.131E-11 -.111E+02 -.447E+02 -.906E+02 -.469E-03 -.149E-02 0.205E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09252 -0.10325 15.10245 -0.007709 -0.033703 0.045962 3.51271 4.84704 15.10245 -0.007709 -0.033703 0.045962 6.86714 9.11112 21.21401 -0.046986 -0.074404 -0.035061 3.26190 4.16083 21.21401 -0.046986 -0.074404 -0.035061 3.13631 8.11481 18.87561 0.040991 0.043548 -0.058468 3.86652 1.66411 12.58332 -0.011663 -0.147755 -0.039395 6.74154 3.16452 18.87561 0.040991 0.043548 -0.058468 0.26128 6.61440 12.58332 -0.011663 -0.147755 -0.039395 0.77333 2.35258 18.70076 -0.021825 0.007323 -0.001116 6.42921 7.64465 12.39056 -0.012432 0.039479 0.002060 4.37857 7.30288 18.70076 -0.021825 0.007323 -0.001116 2.82397 2.69435 12.39056 -0.012432 0.039479 0.002060 3.18892 8.73677 20.29390 0.014928 0.036182 0.050915 3.85753 0.61250 11.59481 0.018980 0.051879 0.033503 6.79416 3.78647 20.29390 0.014928 0.036182 0.050915 0.25230 5.56280 11.59481 0.018980 0.051879 0.033503 3.05411 9.18899 17.91065 -0.025463 -0.039935 -0.007466 3.62492 1.02326 13.99702 -0.011184 0.011734 -0.034886 6.65935 4.23869 17.91065 -0.025463 -0.039935 -0.007466 0.01969 5.97356 13.99702 -0.011184 0.011734 -0.034886 1.96686 7.19085 18.86543 -0.004172 -0.013832 -0.022743 5.21601 2.34403 12.69347 -0.010849 -0.019079 0.002419 5.57209 2.24056 18.86543 -0.004172 -0.013832 -0.022743 1.61077 7.29432 12.69347 -0.010849 -0.019079 0.002419 1.35991 0.76874 16.34898 -0.051390 0.033544 -0.016555 5.40217 8.94568 14.32593 0.024410 -0.062979 -0.030085 4.96514 5.71904 16.34898 -0.051390 0.033544 -0.016555 1.79693 3.99538 14.32593 0.024410 -0.062979 -0.030085 2.18489 4.92035 16.90655 -0.096469 -0.042818 -0.082523 4.84314 4.80064 13.64663 0.009110 0.047820 0.027949 5.79012 -0.02994 16.90655 -0.096469 -0.042818 -0.082523 1.23790 9.75094 13.64663 0.009110 0.047820 0.027949 0.54270 7.83626 15.78352 0.029084 0.088950 0.040595 6.62858 1.93022 14.74326 0.032604 0.038931 -0.073693 4.14793 2.88596 15.78352 0.029084 0.088950 0.040595 3.02335 6.88052 14.74326 0.032604 0.038931 -0.073693 1.12860 0.60097 20.56474 0.079852 -0.037696 0.086952 1.25546 7.91507 21.91424 -0.001881 0.129547 0.018392 4.73384 5.55127 20.56474 0.079852 -0.037696 0.086952 4.86069 2.96478 21.91424 -0.001881 0.129547 0.018392 1.61622 5.37204 20.78850 0.000326 0.011166 -0.061343 1.96826 2.71515 22.10702 -0.020886 -0.053435 -0.060163 5.22146 0.42174 20.78850 0.000326 0.011166 -0.061343 5.57350 7.66545 22.10702 -0.020886 -0.053435 -0.060163 3.36908 5.14095 23.11052 -0.030936 0.031203 0.024486 3.20271 3.18156 19.48090 -0.031266 0.012307 -0.004994 6.97431 0.19065 23.11052 -0.030936 0.031203 0.024486 6.80795 8.13186 19.48090 -0.031266 0.012307 -0.004994 1.08238 1.40824 17.03003 -0.013345 0.026533 0.034462 5.73212 8.42454 13.49365 -0.048866 0.021140 0.029773 4.68762 6.35854 17.03003 -0.013345 0.026533 0.034462 2.12688 3.47425 13.49365 -0.048866 0.021140 0.029773 1.98932 0.16899 16.79645 0.037577 -0.038810 0.023182 4.72807 9.63785 14.04375 -0.046251 -0.001000 0.004950 5.59456 5.11929 16.79645 0.037577 -0.038810 0.023182 1.12284 4.68755 14.04375 -0.046251 -0.001000 0.004950 1.41680 4.49560 16.46983 0.075580 0.003933 0.036258 5.72527 5.25727 13.75346 0.025227 0.000405 -0.004383 5.02203 9.44589 16.46983 0.075580 0.003933 0.036258 2.12003 0.30697 13.75346 0.025227 0.000405 -0.004383 1.88013 5.82868 17.09477 -0.039035 0.057404 -0.005545 4.98436 4.00310 13.07001 0.007132 -0.051558 -0.011914 5.48537 0.87838 17.09477 -0.039035 0.057404 -0.005545 1.37913 8.95339 13.07001 0.007132 -0.051558 -0.011914 1.49509 7.76517 15.52312 -0.030938 -0.028177 0.037738 6.07641 2.03458 13.85008 0.010113 0.024355 0.041209 5.10032 2.81488 15.52312 -0.030938 -0.028177 0.037738 2.47117 6.98487 13.85008 0.010113 0.024355 0.041209 0.15002 7.12549 15.16582 0.057034 -0.023856 -0.029089 0.23415 2.45750 14.58568 -0.047080 -0.027506 0.009278 3.75526 2.17519 15.16582 0.057034 -0.023856 -0.029089 3.83938 7.40779 14.58568 -0.047080 -0.027506 0.009278 0.94570 1.21036 19.76898 -0.018899 0.017342 -0.058604 1.15085 6.96771 21.65177 -0.021143 -0.065129 0.082564 4.55093 6.16066 19.76898 -0.018899 0.017342 -0.058604 4.75608 2.01742 21.65177 -0.021143 -0.065129 0.082564 1.94408 0.07850 20.32084 -0.018535 0.000778 0.043058 2.06611 8.18512 21.38644 0.018180 -0.012622 -0.021705 5.54931 5.02879 20.32084 -0.018535 0.000778 0.043058 5.67134 3.23483 21.38644 0.018180 -0.012622 -0.021705 0.82164 4.78534 20.55724 0.048011 0.004863 0.017947 1.14498 3.01490 22.52820 -0.013788 -0.031292 -0.024242 4.42687 -0.16495 20.55724 0.048011 0.004863 0.017947 4.75021 7.96519 22.52820 -0.013788 -0.031292 -0.024242 1.76323 5.95814 19.98263 0.059848 0.034172 -0.036770 1.68960 1.92597 21.54967 0.035101 0.077925 0.051457 5.36846 1.00784 19.98263 0.059848 0.034172 -0.036770 5.29484 6.87626 21.54967 0.035101 0.077925 0.051457 2.56539 5.37985 23.60625 0.020932 0.037290 -0.012303 2.42935 3.11179 18.87713 -0.041366 0.020831 -0.004742 6.17063 0.42956 23.60625 0.020932 0.037290 -0.012303 6.03458 8.06208 18.87713 -0.041366 0.020831 -0.004742 0.34505 -0.28819 23.72837 0.016974 -0.063894 0.031959 0.41541 7.85849 18.99356 0.062363 -0.041102 -0.039280 3.95029 4.66211 23.72837 0.016974 -0.063894 0.031959 4.02064 2.90820 18.99356 0.062363 -0.041102 -0.039280 ----------------------------------------------------------------------------------- total drift: -0.005711 0.005533 0.000872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4967329371 eV energy without entropy= -504.4801945920 energy(sigma->0) = -504.48846376 d Force = 0.2099186E-02[-0.831E-05, 0.421E-02] d Energy = 0.2088221E-02 0.110E-04 d Force =-0.1241515E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1241517E+02 0.199E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6124271E-03 (-0.2067660E+00) number of electron 319.9999989 magnetization augmentation part 24.2857026 magnetization free energy = -0.499294243351E+03 energy without entropy= -0.499279551130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5842103E-02 (-0.4037127E-02) number of electron 319.9999989 magnetization augmentation part 24.2535457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4496 0.4496 free energy = -0.499300085454E+03 energy without entropy= -0.499279101649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9594917E-03 (-0.2996658E-03) number of electron 319.9999989 magnetization augmentation part 24.2989693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 1.1122 0.2045 free energy = -0.499299125963E+03 energy without entropy= -0.499288993507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1714885E-02 (-0.7455373E-04) number of electron 319.9999989 magnetization augmentation part 24.2803467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 2.2410 0.9745 0.2045 free energy = -0.499297411078E+03 energy without entropy= -0.499281200991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1656995E-04 (-0.7252995E-04) number of electron 319.9999989 magnetization augmentation part 24.2790282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 2.2104 0.2046 0.9355 0.6985 free energy = -0.499297427648E+03 energy without entropy= -0.499280808605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7206039E-05 (-0.3411518E-04) number of electron 319.9999989 magnetization augmentation part 24.2794451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 2.2050 0.9011 0.9011 0.2044 0.2503 free energy = -0.499297434854E+03 energy without entropy= -0.499280964957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1462688E-04 (-0.2194838E-04) number of electron 319.9999989 magnetization augmentation part 24.2796626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 2.3459 1.2422 1.2422 0.7709 0.2046 0.1978 free energy = -0.499297420227E+03 energy without entropy= -0.499281016989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1219676E-05 (-0.2478115E-05) number of electron 319.9999989 magnetization augmentation part 24.2796626 magnetization free energy = -0.499297419007E+03 energy without entropy= -0.499281096283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5010 2 -41.5010 3 -44.5329 4 -44.5329 5 -99.8628 6 -96.0179 7 -99.8628 8 -96.0182 9 -79.6169 10 -75.7256 11 -79.6169 12 -75.7256 13 -79.8498 14 -75.3257 15 -79.8498 16 -75.3257 17 -79.1918 18 -76.1293 19 -79.1918 20 -76.1294 21 -79.5779 22 -75.9752 23 -79.5779 24 -75.9751 25 -78.3825 26 -77.0184 27 -78.3825 28 -77.0184 29 -78.7122 30 -76.5182 31 -78.7122 32 -76.5182 33 -77.4130 34 -77.4005 35 -77.4130 36 -77.4006 37 -80.5441 38 -80.5091 39 -80.5441 40 -80.5091 41 -80.5132 42 -80.8269 43 -80.5132 44 -80.8269 45 -81.7925 46 -79.8359 47 -81.7925 48 -79.8359 49 -42.3270 50 -39.5425 51 -42.3270 52 -39.5424 53 -42.0976 54 -40.1206 55 -42.0976 56 -40.1206 57 -42.4148 58 -39.7725 59 -42.4148 60 -39.7725 61 -42.5083 62 -39.7544 63 -42.5083 64 -39.7544 65 -41.0951 66 -39.6030 67 -41.0950 68 -39.6030 69 -40.2182 70 -41.1550 71 -40.2182 72 -41.1551 73 -43.2879 74 -44.0676 75 -43.2879 76 -44.0676 77 -43.8766 78 -43.7205 79 -43.8766 80 -43.7205 81 -43.4726 82 -44.9282 83 -43.4726 84 -44.9282 85 -43.5659 86 -43.8323 87 -43.5659 88 -43.8323 89 -45.6281 90 -43.2443 91 -45.6281 92 -43.2443 93 -45.5226 94 -43.0895 95 -45.5226 96 -43.0895 E-fermi : -1.8482 XC(G=0): -4.3204 alpha+bet : -3.1374 Fermi energy: -1.8482301144 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2980 2.00000 2 -28.2812 2.00000 3 -26.4696 2.00000 4 -26.4634 2.00000 5 -25.5950 2.00000 6 -25.5529 2.00000 7 -25.3315 2.00000 8 -25.3205 2.00000 9 -25.2277 2.00000 10 -25.0431 2.00000 11 -24.9233 2.00000 12 -24.9145 2.00000 13 -24.5058 2.00000 14 -24.5028 2.00000 15 -24.4397 2.00000 16 -24.4199 2.00000 17 -24.1430 2.00000 18 -24.1289 2.00000 19 -24.1271 2.00000 20 -24.0965 2.00000 21 -23.9500 2.00000 22 -23.8484 2.00000 23 -23.4510 2.00000 24 -23.4378 2.00000 25 -23.1391 2.00000 26 -23.1244 2.00000 27 -22.1487 2.00000 28 -22.1367 2.00000 29 -21.8196 2.00000 30 -21.8155 2.00000 31 -21.5568 2.00000 32 -21.4656 2.00000 33 -21.2157 2.00000 34 -21.1250 2.00000 35 -20.3496 2.00000 36 -20.3135 2.00000 37 -20.2940 2.00000 38 -20.2555 2.00000 39 -20.1104 2.00000 40 -20.0229 2.00000 41 -14.6133 2.00000 42 -14.3279 2.00000 43 -14.3113 2.00000 44 -14.2048 2.00000 45 -13.6297 2.00000 46 -13.4630 2.00000 47 -13.2902 2.00000 48 -13.2270 2.00000 49 -13.1346 2.00000 50 -12.8002 2.00000 51 -12.7564 2.00000 52 -12.6611 2.00000 53 -12.5194 2.00000 54 -12.5046 2.00000 55 -11.8484 2.00000 56 -11.6976 2.00000 57 -11.5843 2.00000 58 -11.4661 2.00000 59 -11.3769 2.00000 60 -11.3422 2.00000 61 -11.3200 2.00000 62 -11.2707 2.00000 63 -11.1614 2.00000 64 -10.9853 2.00000 65 -10.8296 2.00000 66 -10.8066 2.00000 67 -10.6001 2.00000 68 -10.5946 2.00000 69 -10.4838 2.00000 70 -10.3465 2.00000 71 -10.1887 2.00000 72 -10.0630 2.00000 73 -10.0046 2.00000 74 -9.9550 2.00000 75 -9.9414 2.00000 76 -9.9109 2.00000 77 -9.8614 2.00000 78 -9.7239 2.00000 79 -9.6106 2.00000 80 -9.6069 2.00000 81 -9.5787 2.00000 82 -9.4479 2.00000 83 -9.4370 2.00000 84 -9.3554 2.00000 85 -9.1374 2.00000 86 -8.7037 2.00000 87 -8.6463 2.00000 88 -8.5442 2.00000 89 -8.5326 2.00000 90 -8.3770 2.00000 91 -8.3359 2.00000 92 -8.2885 2.00000 93 -8.2340 2.00000 94 -8.1820 2.00000 95 -8.1410 2.00000 96 -8.1368 2.00000 97 -8.0279 2.00000 98 -8.0146 2.00000 99 -7.9181 2.00000 100 -7.8160 2.00000 101 -7.7856 2.00000 102 -7.7253 2.00000 103 -7.7095 2.00000 104 -7.6749 2.00000 105 -7.6521 2.00000 106 -7.6425 2.00000 107 -7.5990 2.00000 108 -7.5500 2.00000 109 -7.5396 2.00000 110 -7.5250 2.00000 111 -7.5014 2.00000 112 -7.4828 2.00000 113 -7.4479 2.00000 114 -7.2544 2.00000 115 -7.0777 2.00000 116 -6.9336 2.00000 117 -6.7962 2.00000 118 -6.7862 2.00000 119 -6.6944 2.00000 120 -6.6778 2.00000 121 -6.6407 2.00000 122 -6.6182 2.00000 123 -6.5088 2.00000 124 -6.3975 2.00000 125 -6.2584 2.00000 126 -6.1075 2.00000 127 -6.0073 2.00000 128 -5.9983 2.00000 129 -5.9107 2.00000 130 -5.8995 2.00000 131 -5.8747 2.00000 132 -5.7990 2.00000 133 -5.5245 2.00000 134 -5.4607 2.00000 135 -5.2524 2.00000 136 -5.2297 2.00000 137 -4.9560 2.00000 138 -4.9027 2.00000 139 -4.8599 2.00000 140 -4.7034 2.00000 141 -4.5473 2.00000 142 -4.4200 2.00000 143 -4.3992 2.00000 144 -4.3068 2.00000 145 -4.2074 2.00000 146 -4.1655 2.00000 147 -3.9330 2.00000 148 -3.8921 2.00000 149 -3.7827 2.00000 150 -3.7814 2.00000 151 -3.6843 2.00000 152 -3.6794 2.00000 153 -3.4497 2.00000 154 -3.3907 2.00000 155 -2.4905 2.00000 156 -2.4017 2.00000 157 -2.1966 2.00000 158 -2.1128 2.00000 159 -1.9239 1.96771 160 -1.8919 1.78304 161 -1.8458 0.94444 162 -0.7578 0.00000 163 -0.0223 0.00000 164 0.0228 0.00000 165 0.6771 0.00000 166 0.9723 0.00000 167 1.3694 0.00000 168 1.5775 0.00000 169 1.6872 0.00000 170 1.7586 0.00000 171 2.0657 0.00000 172 2.1328 0.00000 173 2.4249 0.00000 174 2.4616 0.00000 175 2.6454 0.00000 176 2.7201 0.00000 177 2.7458 0.00000 178 2.8236 0.00000 179 2.9781 0.00000 180 3.0762 0.00000 181 3.1122 0.00000 182 3.1402 0.00000 183 3.1579 0.00000 184 3.3387 0.00000 185 3.3392 0.00000 186 3.4615 0.00000 187 3.5510 0.00000 188 3.6226 0.00000 189 3.6652 0.00000 190 3.7916 0.00000 191 3.7921 0.00000 192 3.9643 0.00000 193 4.0003 0.00000 194 4.1766 0.00000 195 4.2253 0.00000 196 4.2276 0.00000 197 4.2442 0.00000 198 4.3794 0.00000 199 4.4683 0.00000 200 4.5123 0.00000 201 4.5832 0.00000 202 4.7396 0.00000 203 4.9021 0.00000 204 4.9445 0.00000 205 5.0103 0.00000 206 5.0421 0.00000 207 5.1169 0.00000 208 5.1778 0.00000 209 5.2920 0.00000 210 5.3478 0.00000 211 5.3774 0.00000 212 5.4106 0.00000 213 5.4795 0.00000 214 5.5450 0.00000 215 5.5763 0.00000 216 5.6521 0.00000 217 5.6977 0.00000 218 5.7079 0.00000 219 5.7498 0.00000 220 5.8167 0.00000 221 5.8341 0.00000 222 5.8534 0.00000 223 5.9398 0.00000 224 5.9987 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2916 2.00000 2 -28.2832 2.00000 3 -26.4679 2.00000 4 -26.4648 2.00000 5 -25.5851 2.00000 6 -25.5640 2.00000 7 -25.3338 2.00000 8 -25.3277 2.00000 9 -25.1827 2.00000 10 -25.0874 2.00000 11 -24.9348 2.00000 12 -24.9289 2.00000 13 -24.5507 2.00000 14 -24.5429 2.00000 15 -24.4341 2.00000 16 -24.4242 2.00000 17 -24.1820 2.00000 18 -24.1744 2.00000 19 -24.0308 2.00000 20 -24.0131 2.00000 21 -23.9079 2.00000 22 -23.8462 2.00000 23 -23.4511 2.00000 24 -23.4444 2.00000 25 -23.1341 2.00000 26 -23.1265 2.00000 27 -22.1435 2.00000 28 -22.1370 2.00000 29 -21.8421 2.00000 30 -21.8384 2.00000 31 -21.5159 2.00000 32 -21.4685 2.00000 33 -21.1894 2.00000 34 -21.1475 2.00000 35 -20.3319 2.00000 36 -20.3121 2.00000 37 -20.3005 2.00000 38 -20.2833 2.00000 39 -20.0820 2.00000 40 -20.0384 2.00000 41 -14.5938 2.00000 42 -14.4196 2.00000 43 -14.3220 2.00000 44 -14.3154 2.00000 45 -13.6207 2.00000 46 -13.5236 2.00000 47 -13.2804 2.00000 48 -13.2301 2.00000 49 -12.9692 2.00000 50 -12.9677 2.00000 51 -12.8860 2.00000 52 -12.7535 2.00000 53 -12.4582 2.00000 54 -12.3351 2.00000 55 -11.8130 2.00000 56 -11.7769 2.00000 57 -11.5032 2.00000 58 -11.4640 2.00000 59 -11.3145 2.00000 60 -11.2879 2.00000 61 -11.1833 2.00000 62 -11.1765 2.00000 63 -11.0736 2.00000 64 -10.9566 2.00000 65 -10.8145 2.00000 66 -10.7114 2.00000 67 -10.7010 2.00000 68 -10.6268 2.00000 69 -10.5036 2.00000 70 -10.4261 2.00000 71 -10.1514 2.00000 72 -10.0334 2.00000 73 -9.9658 2.00000 74 -9.9530 2.00000 75 -9.9361 2.00000 76 -9.8762 2.00000 77 -9.7946 2.00000 78 -9.7942 2.00000 79 -9.6792 2.00000 80 -9.6293 2.00000 81 -9.5539 2.00000 82 -9.4704 2.00000 83 -9.4077 2.00000 84 -9.3229 2.00000 85 -9.1007 2.00000 86 -8.8119 2.00000 87 -8.6625 2.00000 88 -8.5634 2.00000 89 -8.5166 2.00000 90 -8.4041 2.00000 91 -8.3473 2.00000 92 -8.3103 2.00000 93 -8.2045 2.00000 94 -8.1781 2.00000 95 -8.0886 2.00000 96 -8.0757 2.00000 97 -7.9959 2.00000 98 -7.9920 2.00000 99 -7.9331 2.00000 100 -7.9198 2.00000 101 -7.8398 2.00000 102 -7.8243 2.00000 103 -7.7653 2.00000 104 -7.7174 2.00000 105 -7.6990 2.00000 106 -7.6141 2.00000 107 -7.6000 2.00000 108 -7.5417 2.00000 109 -7.5320 2.00000 110 -7.5107 2.00000 111 -7.4569 2.00000 112 -7.4565 2.00000 113 -7.4315 2.00000 114 -7.3632 2.00000 115 -7.0021 2.00000 116 -6.9667 2.00000 117 -6.7849 2.00000 118 -6.7794 2.00000 119 -6.6884 2.00000 120 -6.6599 2.00000 121 -6.6555 2.00000 122 -6.6322 2.00000 123 -6.3898 2.00000 124 -6.3767 2.00000 125 -6.2084 2.00000 126 -6.1532 2.00000 127 -6.1158 2.00000 128 -6.0443 2.00000 129 -5.9118 2.00000 130 -5.9068 2.00000 131 -5.8840 2.00000 132 -5.8806 2.00000 133 -5.5569 2.00000 134 -5.5043 2.00000 135 -5.2344 2.00000 136 -5.2160 2.00000 137 -4.9599 2.00000 138 -4.9306 2.00000 139 -4.8531 2.00000 140 -4.7814 2.00000 141 -4.5092 2.00000 142 -4.4567 2.00000 143 -4.3368 2.00000 144 -4.2915 2.00000 145 -4.2202 2.00000 146 -4.2193 2.00000 147 -3.9189 2.00000 148 -3.9113 2.00000 149 -3.7743 2.00000 150 -3.7638 2.00000 151 -3.6965 2.00000 152 -3.6939 2.00000 153 -3.4244 2.00000 154 -3.3934 2.00000 155 -2.4604 2.00000 156 -2.4170 2.00000 157 -2.1716 2.00000 158 -2.1307 2.00000 159 -1.9224 1.96409 160 -1.9063 1.89977 161 -1.4984 0.00000 162 -0.7510 0.00000 163 -0.1660 0.00000 164 0.2373 0.00000 165 0.4874 0.00000 166 0.7261 0.00000 167 1.2020 0.00000 168 1.4741 0.00000 169 1.5469 0.00000 170 1.9444 0.00000 171 2.1072 0.00000 172 2.3141 0.00000 173 2.3865 0.00000 174 2.5575 0.00000 175 2.6310 0.00000 176 2.7030 0.00000 177 2.8210 0.00000 178 2.8710 0.00000 179 3.0692 0.00000 180 3.1267 0.00000 181 3.1697 0.00000 182 3.2723 0.00000 183 3.2982 0.00000 184 3.3285 0.00000 185 3.3857 0.00000 186 3.4063 0.00000 187 3.5273 0.00000 188 3.6776 0.00000 189 3.7792 0.00000 190 3.7811 0.00000 191 3.8653 0.00000 192 3.9045 0.00000 193 4.0327 0.00000 194 4.1068 0.00000 195 4.1570 0.00000 196 4.3293 0.00000 197 4.4532 0.00000 198 4.4799 0.00000 199 4.5253 0.00000 200 4.5954 0.00000 201 4.6597 0.00000 202 4.6896 0.00000 203 4.7920 0.00000 204 4.7989 0.00000 205 4.8123 0.00000 206 5.0039 0.00000 207 5.0440 0.00000 208 5.1731 0.00000 209 5.1769 0.00000 210 5.2491 0.00000 211 5.3833 0.00000 212 5.4135 0.00000 213 5.4367 0.00000 214 5.4837 0.00000 215 5.5755 0.00000 216 5.6031 0.00000 217 5.6968 0.00000 218 5.7219 0.00000 219 5.7823 0.00000 220 5.7925 0.00000 221 5.9046 0.00000 222 5.9091 0.00000 223 6.0007 0.00000 224 6.0706 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2896 2.00000 2 -28.2896 2.00000 3 -26.4664 2.00000 4 -26.4664 2.00000 5 -25.5708 2.00000 6 -25.5708 2.00000 7 -25.3587 2.00000 8 -25.3587 2.00000 9 -25.0847 2.00000 10 -25.0847 2.00000 11 -24.9432 2.00000 12 -24.9432 2.00000 13 -24.5045 2.00000 14 -24.5045 2.00000 15 -24.4300 2.00000 16 -24.4298 2.00000 17 -24.1419 2.00000 18 -24.1419 2.00000 19 -24.1070 2.00000 20 -24.1070 2.00000 21 -23.8938 2.00000 22 -23.8938 2.00000 23 -23.4447 2.00000 24 -23.4447 2.00000 25 -23.1323 2.00000 26 -23.1323 2.00000 27 -22.1432 2.00000 28 -22.1431 2.00000 29 -21.8179 2.00000 30 -21.8179 2.00000 31 -21.5099 2.00000 32 -21.5098 2.00000 33 -21.1743 2.00000 34 -21.1743 2.00000 35 -20.3275 2.00000 36 -20.3274 2.00000 37 -20.2749 2.00000 38 -20.2748 2.00000 39 -20.0671 2.00000 40 -20.0670 2.00000 41 -14.4625 2.00000 42 -14.4625 2.00000 43 -14.3187 2.00000 44 -14.3187 2.00000 45 -13.3795 2.00000 46 -13.3795 2.00000 47 -13.3059 2.00000 48 -13.3059 2.00000 49 -13.0442 2.00000 50 -13.0442 2.00000 51 -12.7202 2.00000 52 -12.7202 2.00000 53 -12.5484 2.00000 54 -12.5484 2.00000 55 -11.6791 2.00000 56 -11.6791 2.00000 57 -11.5334 2.00000 58 -11.5334 2.00000 59 -11.3967 2.00000 60 -11.3967 2.00000 61 -11.2472 2.00000 62 -11.2472 2.00000 63 -11.0805 2.00000 64 -11.0805 2.00000 65 -10.7636 2.00000 66 -10.7636 2.00000 67 -10.6491 2.00000 68 -10.6491 2.00000 69 -10.5593 2.00000 70 -10.5593 2.00000 71 -10.0843 2.00000 72 -10.0843 2.00000 73 -9.9833 2.00000 74 -9.9832 2.00000 75 -9.8851 2.00000 76 -9.8851 2.00000 77 -9.6692 2.00000 78 -9.6692 2.00000 79 -9.6049 2.00000 80 -9.6049 2.00000 81 -9.5958 2.00000 82 -9.5958 2.00000 83 -9.4242 2.00000 84 -9.4242 2.00000 85 -8.9506 2.00000 86 -8.9506 2.00000 87 -8.6027 2.00000 88 -8.6027 2.00000 89 -8.4106 2.00000 90 -8.4106 2.00000 91 -8.2997 2.00000 92 -8.2997 2.00000 93 -8.2488 2.00000 94 -8.2488 2.00000 95 -8.1006 2.00000 96 -8.1006 2.00000 97 -8.0054 2.00000 98 -8.0054 2.00000 99 -7.8739 2.00000 100 -7.8739 2.00000 101 -7.7872 2.00000 102 -7.7872 2.00000 103 -7.6360 2.00000 104 -7.6360 2.00000 105 -7.6089 2.00000 106 -7.6089 2.00000 107 -7.5743 2.00000 108 -7.5743 2.00000 109 -7.5354 2.00000 110 -7.5354 2.00000 111 -7.5197 2.00000 112 -7.5197 2.00000 113 -7.3786 2.00000 114 -7.3786 2.00000 115 -7.0487 2.00000 116 -7.0487 2.00000 117 -6.8422 2.00000 118 -6.8422 2.00000 119 -6.6818 2.00000 120 -6.6818 2.00000 121 -6.6198 2.00000 122 -6.6198 2.00000 123 -6.4114 2.00000 124 -6.4114 2.00000 125 -6.1149 2.00000 126 -6.1149 2.00000 127 -6.0541 2.00000 128 -6.0541 2.00000 129 -5.9085 2.00000 130 -5.9085 2.00000 131 -5.8364 2.00000 132 -5.8364 2.00000 133 -5.4835 2.00000 134 -5.4835 2.00000 135 -5.2496 2.00000 136 -5.2496 2.00000 137 -4.9328 2.00000 138 -4.9328 2.00000 139 -4.7597 2.00000 140 -4.7597 2.00000 141 -4.4745 2.00000 142 -4.4744 2.00000 143 -4.3534 2.00000 144 -4.3534 2.00000 145 -4.2197 2.00000 146 -4.2197 2.00000 147 -3.9126 2.00000 148 -3.9125 2.00000 149 -3.7582 2.00000 150 -3.7582 2.00000 151 -3.7094 2.00000 152 -3.7094 2.00000 153 -3.4154 2.00000 154 -3.4154 2.00000 155 -2.4412 2.00000 156 -2.4411 2.00000 157 -2.1538 2.00000 158 -2.1537 2.00000 159 -1.9113 1.92559 160 -1.9112 1.92530 161 -1.4624 0.00000 162 -1.4624 0.00000 163 0.3457 0.00000 164 0.3457 0.00000 165 0.9716 0.00000 166 0.9716 0.00000 167 1.1942 0.00000 168 1.1942 0.00000 169 1.5732 0.00000 170 1.5733 0.00000 171 1.9300 0.00000 172 1.9300 0.00000 173 2.4046 0.00000 174 2.4046 0.00000 175 2.7778 0.00000 176 2.7778 0.00000 177 2.8889 0.00000 178 2.8889 0.00000 179 3.1339 0.00000 180 3.1339 0.00000 181 3.1610 0.00000 182 3.1610 0.00000 183 3.2503 0.00000 184 3.2503 0.00000 185 3.4341 0.00000 186 3.4341 0.00000 187 3.6151 0.00000 188 3.6151 0.00000 189 3.7436 0.00000 190 3.7436 0.00000 191 3.9162 0.00000 192 3.9162 0.00000 193 4.2265 0.00000 194 4.2265 0.00000 195 4.2791 0.00000 196 4.2791 0.00000 197 4.3501 0.00000 198 4.3501 0.00000 199 4.4731 0.00000 200 4.4731 0.00000 201 4.6637 0.00000 202 4.6638 0.00000 203 4.7907 0.00000 204 4.7907 0.00000 205 4.9144 0.00000 206 4.9144 0.00000 207 5.0058 0.00000 208 5.0058 0.00000 209 5.0672 0.00000 210 5.0672 0.00000 211 5.2993 0.00000 212 5.2993 0.00000 213 5.4717 0.00000 214 5.4717 0.00000 215 5.6189 0.00000 216 5.6189 0.00000 217 5.6639 0.00000 218 5.6640 0.00000 219 5.7463 0.00000 220 5.7463 0.00000 221 5.8609 0.00000 222 5.8609 0.00000 223 5.9140 0.00000 224 5.9140 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2884 2.00000 2 -28.2865 2.00000 3 -26.4668 2.00000 4 -26.4658 2.00000 5 -25.5794 2.00000 6 -25.5591 2.00000 7 -25.3697 2.00000 8 -25.3552 2.00000 9 -25.0840 2.00000 10 -25.0826 2.00000 11 -24.9775 2.00000 12 -24.9297 2.00000 13 -24.5554 2.00000 14 -24.5517 2.00000 15 -24.4295 2.00000 16 -24.4288 2.00000 17 -24.1787 2.00000 18 -24.1771 2.00000 19 -24.0402 2.00000 20 -23.9896 2.00000 21 -23.9164 2.00000 22 -23.8460 2.00000 23 -23.4484 2.00000 24 -23.4468 2.00000 25 -23.1370 2.00000 26 -23.1239 2.00000 27 -22.1424 2.00000 28 -22.1384 2.00000 29 -21.8485 2.00000 30 -21.8355 2.00000 31 -21.5076 2.00000 32 -21.4655 2.00000 33 -21.2027 2.00000 34 -21.1416 2.00000 35 -20.3324 2.00000 36 -20.3173 2.00000 37 -20.2943 2.00000 38 -20.2857 2.00000 39 -20.0777 2.00000 40 -20.0408 2.00000 41 -14.5482 2.00000 42 -14.4999 2.00000 43 -14.3238 2.00000 44 -14.3150 2.00000 45 -13.5186 2.00000 46 -13.4032 2.00000 47 -13.3069 2.00000 48 -13.2795 2.00000 49 -13.0643 2.00000 50 -13.0461 2.00000 51 -12.8531 2.00000 52 -12.7696 2.00000 53 -12.5090 2.00000 54 -12.3310 2.00000 55 -11.6978 2.00000 56 -11.6184 2.00000 57 -11.5474 2.00000 58 -11.5306 2.00000 59 -11.3989 2.00000 60 -11.2413 2.00000 61 -11.2302 2.00000 62 -11.1545 2.00000 63 -11.0065 2.00000 64 -11.0002 2.00000 65 -10.8157 2.00000 66 -10.7405 2.00000 67 -10.7100 2.00000 68 -10.6078 2.00000 69 -10.5491 2.00000 70 -10.4665 2.00000 71 -10.0538 2.00000 72 -10.0406 2.00000 73 -9.9706 2.00000 74 -9.9406 2.00000 75 -9.9070 2.00000 76 -9.8950 2.00000 77 -9.8283 2.00000 78 -9.7350 2.00000 79 -9.6757 2.00000 80 -9.5988 2.00000 81 -9.5477 2.00000 82 -9.5247 2.00000 83 -9.4040 2.00000 84 -9.3374 2.00000 85 -9.0198 2.00000 86 -9.0156 2.00000 87 -8.6778 2.00000 88 -8.5368 2.00000 89 -8.4831 2.00000 90 -8.4259 2.00000 91 -8.3844 2.00000 92 -8.3171 2.00000 93 -8.2008 2.00000 94 -8.1556 2.00000 95 -8.1181 2.00000 96 -8.0581 2.00000 97 -8.0065 2.00000 98 -7.9715 2.00000 99 -7.9399 2.00000 100 -7.8931 2.00000 101 -7.8080 2.00000 102 -7.7801 2.00000 103 -7.6914 2.00000 104 -7.6863 2.00000 105 -7.6546 2.00000 106 -7.6360 2.00000 107 -7.5732 2.00000 108 -7.5641 2.00000 109 -7.5296 2.00000 110 -7.5178 2.00000 111 -7.4674 2.00000 112 -7.4430 2.00000 113 -7.4066 2.00000 114 -7.3915 2.00000 115 -7.0962 2.00000 116 -7.0305 2.00000 117 -6.8810 2.00000 118 -6.7854 2.00000 119 -6.6882 2.00000 120 -6.6608 2.00000 121 -6.6318 2.00000 122 -6.5619 2.00000 123 -6.4247 2.00000 124 -6.2696 2.00000 125 -6.1869 2.00000 126 -6.1657 2.00000 127 -6.1374 2.00000 128 -6.1009 2.00000 129 -5.9241 2.00000 130 -5.9061 2.00000 131 -5.8766 2.00000 132 -5.8762 2.00000 133 -5.5831 2.00000 134 -5.4643 2.00000 135 -5.2199 2.00000 136 -5.2140 2.00000 137 -4.9564 2.00000 138 -4.9269 2.00000 139 -4.8210 2.00000 140 -4.8163 2.00000 141 -4.5029 2.00000 142 -4.4578 2.00000 143 -4.3590 2.00000 144 -4.2993 2.00000 145 -4.2135 2.00000 146 -4.2046 2.00000 147 -3.9244 2.00000 148 -3.9005 2.00000 149 -3.7948 2.00000 150 -3.7507 2.00000 151 -3.7222 2.00000 152 -3.6862 2.00000 153 -3.4088 2.00000 154 -3.3988 2.00000 155 -2.4748 2.00000 156 -2.4127 2.00000 157 -2.1710 2.00000 158 -2.1238 2.00000 159 -1.9151 1.94126 160 -1.9105 1.92184 161 -1.1787 0.00000 162 -1.1622 0.00000 163 -0.1982 0.00000 164 -0.0068 0.00000 165 0.7867 0.00000 166 0.9506 0.00000 167 1.2737 0.00000 168 1.6565 0.00000 169 1.7306 0.00000 170 1.7926 0.00000 171 1.9871 0.00000 172 2.0264 0.00000 173 2.4730 0.00000 174 2.5621 0.00000 175 2.5801 0.00000 176 2.7598 0.00000 177 2.8090 0.00000 178 2.8418 0.00000 179 2.9634 0.00000 180 2.9984 0.00000 181 3.1994 0.00000 182 3.2592 0.00000 183 3.2644 0.00000 184 3.3356 0.00000 185 3.3838 0.00000 186 3.4059 0.00000 187 3.5649 0.00000 188 3.6058 0.00000 189 3.6734 0.00000 190 3.7561 0.00000 191 3.8666 0.00000 192 3.8871 0.00000 193 4.0178 0.00000 194 4.1708 0.00000 195 4.2670 0.00000 196 4.3211 0.00000 197 4.4133 0.00000 198 4.4904 0.00000 199 4.5158 0.00000 200 4.5253 0.00000 201 4.7185 0.00000 202 4.7844 0.00000 203 4.8268 0.00000 204 4.9107 0.00000 205 4.9468 0.00000 206 5.0184 0.00000 207 5.0515 0.00000 208 5.1003 0.00000 209 5.2466 0.00000 210 5.2490 0.00000 211 5.3047 0.00000 212 5.4268 0.00000 213 5.4790 0.00000 214 5.4880 0.00000 215 5.5547 0.00000 216 5.5849 0.00000 217 5.6611 0.00000 218 5.6628 0.00000 219 5.7117 0.00000 220 5.7796 0.00000 221 5.7959 0.00000 222 5.9058 0.00000 223 5.9205 0.00000 224 5.9817 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.007 -0.004 9.682 30.954 0.000 0.012 -0.007 0.001 0.025 -0.015 0.000 0.000 6.920 0.001 -0.000 10.353 0.001 -0.001 0.002 0.012 0.001 6.921 0.001 0.001 10.355 0.001 -0.002 -0.007 -0.000 0.001 6.920 -0.001 0.001 10.353 0.000 0.001 10.353 0.001 -0.001 14.570 0.001 -0.002 0.007 0.025 0.001 10.355 0.001 0.001 14.573 0.002 -0.004 -0.015 -0.001 0.001 10.353 -0.002 0.002 14.569 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.907 -0.042 -0.001 -0.044 0.023 -0.000 0.006 -0.004 0.009 0.008 -0.010 -0.013 0.016 -0.042 0.002 -0.000 0.002 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.098 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.002 0.003 0.099 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.023 -0.001 0.005 -0.007 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.006 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.013 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289404 Edisp (eV): -5.20538 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78497.36580 78563.00167-85125.24231 -253.29718 594.08151 98.95173 Hartree 83279.95615 83500.47401-77565.24265 -99.08577 273.07408 78.10396 E(xc) -1469.76033 -1470.64783 -1472.64366 -0.89427 1.65562 0.15187 Local ************************158358.56939 313.69197 -786.14100 -177.78002 n-local -843.92834 -838.06603 -852.24668 -1.67794 2.70259 0.87552 augment 205.67855 212.25467 217.86920 2.44840 -5.33106 0.16591 Kinetic 6048.65890 6129.36818 6229.32619 38.27723 -79.12311 0.39696 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70222 -6.78930 -5.77319 0.02426 0.18614 -0.03307 ------------------------------------------------------------------------------------- Total 2.65299 -3.01007 -2.64506 -0.51328 1.10477 0.83286 in kB 2.29006 -2.59830 -2.28322 -0.44306 0.95364 0.71893 external pressure = -0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.395E+01 -.300E+01 0.147E+03 -.314E+01 0.294E+01 -.148E+03 -.830E+00 0.243E-01 0.151E+01 -.112E-03 0.292E-03 0.199E-02 0.395E+01 -.300E+01 0.147E+03 -.314E+01 0.294E+01 -.148E+03 -.830E+00 0.243E-01 0.151E+01 -.448E-04 -.773E-04 0.195E-02 0.346E+01 -.285E+01 -.280E+03 -.357E+01 0.222E+01 0.279E+03 0.627E-01 0.582E+00 0.123E+01 0.128E-03 -.212E-03 0.202E-02 0.346E+01 -.285E+01 -.280E+03 -.357E+01 0.222E+01 0.279E+03 0.627E-01 0.582E+00 0.123E+01 0.129E-03 -.219E-03 0.202E-02 -.226E+01 -.107E+02 -.282E+03 0.162E+01 0.125E+02 0.277E+03 0.666E+00 -.173E+01 0.518E+01 0.621E-03 -.554E-04 0.478E-02 0.299E+01 0.697E+01 0.990E+03 -.459E+01 -.944E+01 -.996E+03 0.155E+01 0.243E+01 0.622E+01 -.187E-03 -.142E-02 0.260E-02 -.226E+01 -.107E+02 -.282E+03 0.162E+01 0.125E+02 0.277E+03 0.666E+00 -.173E+01 0.518E+01 0.609E-03 -.111E-03 0.471E-02 0.299E+01 0.697E+01 0.990E+03 -.459E+01 -.944E+01 -.996E+03 0.155E+01 0.243E+01 0.622E+01 -.356E-03 -.190E-02 0.400E-02 -.186E+03 0.108E+03 -.193E+03 0.221E+03 -.130E+03 0.184E+03 -.356E+02 0.211E+02 0.910E+01 -.870E-03 0.144E-02 0.678E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.297E+02 0.143E+02 -.963E-03 0.877E-04 0.327E-03 -.186E+03 0.108E+03 -.193E+03 0.221E+03 -.130E+03 0.184E+03 -.356E+02 0.211E+02 0.910E+01 -.872E-03 0.145E-02 0.687E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.297E+02 0.143E+02 0.801E-03 -.223E-02 0.153E-03 -.293E+02 -.964E+02 -.829E+03 0.323E+02 0.109E+03 0.862E+03 -.300E+01 -.123E+02 -.323E+02 -.916E-03 0.126E-02 0.661E-02 -.440E-01 0.218E+03 0.127E+04 -.237E+00 -.257E+03 -.131E+04 0.306E+00 0.386E+02 0.375E+02 0.167E-03 0.251E-02 -.502E-03 -.293E+02 -.964E+02 -.829E+03 0.323E+02 0.109E+03 0.862E+03 -.300E+01 -.123E+02 -.323E+02 -.918E-03 0.123E-02 0.659E-02 -.439E-01 0.218E+03 0.127E+04 -.237E+00 -.257E+03 -.131E+04 0.306E+00 0.386E+02 0.375E+02 0.950E-04 -.392E-03 -.178E-02 0.200E+01 -.191E+03 0.774E+02 -.284E+01 0.228E+03 -.111E+03 0.806E+00 -.373E+02 0.336E+02 -.219E-02 -.124E-02 0.308E-02 0.560E+02 0.116E+03 0.499E+03 -.620E+02 -.130E+03 -.470E+03 0.595E+01 0.144E+02 -.300E+02 0.361E-03 0.804E-03 0.414E-02 0.200E+01 -.191E+03 0.774E+02 -.284E+01 0.228E+03 -.111E+03 0.806E+00 -.373E+02 0.336E+02 -.222E-02 -.141E-02 0.303E-02 0.561E+02 0.116E+03 0.499E+03 -.620E+02 -.130E+03 -.470E+03 0.595E+01 0.144E+02 -.300E+02 -.138E-03 -.912E-03 0.673E-02 0.177E+03 0.143E+03 -.247E+03 -.210E+03 -.170E+03 0.242E+03 0.328E+02 0.270E+02 0.494E+01 -.575E-03 -.196E-02 0.778E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.640E+01 -.113E-02 -.920E-03 -.262E-03 0.177E+03 0.143E+03 -.247E+03 -.210E+03 -.170E+03 0.242E+03 0.328E+02 0.270E+02 0.494E+01 -.591E-03 -.197E-02 0.768E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.181E+02 0.640E+01 0.938E-03 0.380E-03 0.392E-03 -.235E+02 -.238E+02 0.237E+03 0.165E+02 0.253E+02 -.277E+03 0.691E+01 -.149E+01 0.396E+02 -.192E-02 0.352E-02 0.599E-02 0.296E+02 0.363E+02 0.573E+03 -.232E+02 -.466E+02 -.546E+03 -.640E+01 0.102E+02 -.267E+02 0.992E-03 -.889E-03 0.576E-02 -.235E+02 -.238E+02 0.237E+03 0.165E+02 0.253E+02 -.277E+03 0.691E+01 -.149E+01 0.396E+02 -.203E-02 0.313E-02 0.618E-02 0.296E+02 0.363E+02 0.573E+03 -.232E+02 -.466E+02 -.546E+03 -.640E+01 0.102E+02 -.267E+02 0.170E-02 -.244E-02 0.548E-02 -.287E+02 0.354E+02 0.615E+02 0.659E+02 -.541E+02 -.490E+02 -.373E+02 0.187E+02 -.126E+02 -.534E-02 -.867E-03 0.469E-02 0.521E+02 -.591E+02 0.792E+03 -.787E+02 0.713E+02 -.786E+03 0.267E+02 -.121E+02 -.632E+01 -.317E-03 -.179E-02 0.351E-02 -.287E+02 0.354E+02 0.615E+02 0.659E+02 -.541E+02 -.490E+02 -.373E+02 0.187E+02 -.126E+02 -.546E-02 -.508E-03 0.465E-02 0.521E+02 -.591E+02 0.792E+03 -.787E+02 0.713E+02 -.786E+03 0.267E+02 -.121E+02 -.632E+01 0.436E-03 0.663E-03 0.327E-02 0.399E+02 -.212E+02 0.195E+03 -.592E+02 0.382E+02 -.167E+03 0.194E+02 -.169E+02 -.278E+02 -.971E-03 -.116E-02 0.787E-02 -.493E+02 -.973E+01 0.492E+03 0.340E+02 -.568E+01 -.468E+03 0.153E+02 0.154E+02 -.245E+02 0.161E-03 0.508E-03 0.722E-02 0.399E+02 -.212E+02 0.195E+03 -.592E+02 0.382E+02 -.167E+03 0.194E+02 -.169E+02 -.278E+02 -.896E-03 -.141E-02 0.679E-02 -.493E+02 -.973E+01 0.492E+03 0.340E+02 -.568E+01 -.468E+03 0.153E+02 0.154E+02 -.245E+02 0.857E-03 0.301E-03 0.822E-02 0.585E+01 -.318E+00 -.742E+03 -.230E+02 0.197E+01 0.769E+03 0.172E+02 -.162E+01 -.268E+02 0.204E-03 -.189E-02 0.786E-02 0.110E+02 0.270E+01 -.108E+04 -.274E+02 0.166E+02 0.110E+04 0.164E+02 -.192E+02 -.278E+02 0.201E-02 0.128E-02 0.471E-02 0.585E+01 -.318E+00 -.742E+03 -.230E+02 0.197E+01 0.769E+03 0.172E+02 -.162E+01 -.268E+02 0.204E-03 -.192E-02 0.788E-02 0.110E+02 0.270E+01 -.108E+04 -.274E+02 0.166E+02 0.110E+04 0.164E+02 -.192E+02 -.278E+02 0.201E-02 0.127E-02 0.469E-02 0.621E+01 -.573E+00 -.808E+03 0.757E+01 0.255E+01 0.837E+03 -.138E+02 -.193E+01 -.287E+02 0.433E-02 0.139E-02 0.526E-02 -.306E+02 0.152E+02 -.105E+04 0.675E+02 -.676E+01 0.106E+04 -.369E+02 -.846E+01 -.499E+01 0.836E-03 -.251E-03 0.191E-02 0.621E+01 -.573E+00 -.808E+03 0.757E+01 0.255E+01 0.837E+03 -.138E+02 -.193E+01 -.287E+02 0.433E-02 0.141E-02 0.525E-02 -.306E+02 0.152E+02 -.105E+04 0.675E+02 -.676E+01 0.106E+04 -.369E+02 -.846E+01 -.499E+01 0.835E-03 -.247E-03 0.192E-02 -.968E+01 -.436E+02 -.109E+04 0.201E+02 0.569E+02 0.105E+04 -.104E+02 -.132E+02 0.381E+02 0.488E-02 -.150E-02 0.509E-02 0.854E+01 0.119E+01 -.439E+03 -.916E+01 0.542E+01 0.467E+03 0.617E+00 -.663E+01 -.284E+02 -.109E-02 0.439E-02 0.608E-02 -.968E+01 -.436E+02 -.109E+04 0.201E+02 0.569E+02 0.105E+04 -.104E+02 -.132E+02 0.381E+02 0.488E-02 -.149E-02 0.508E-02 0.854E+01 0.119E+01 -.439E+03 -.916E+01 0.542E+01 0.467E+03 0.617E+00 -.663E+01 -.284E+02 -.109E-02 0.443E-02 0.613E-02 0.132E+02 -.465E+02 -.275E+02 -.156E+02 0.521E+02 0.332E+02 0.242E+01 -.555E+01 -.566E+01 -.667E-04 0.956E-04 0.785E-03 0.333E+01 0.175E+02 0.171E+03 -.151E+01 -.205E+02 -.176E+03 -.186E+01 0.308E+01 0.484E+01 -.361E-03 0.284E-03 0.920E-03 0.132E+02 -.465E+02 -.275E+02 -.156E+02 0.521E+02 0.332E+02 0.242E+01 -.555E+01 -.566E+01 -.726E-04 0.673E-04 0.819E-03 0.333E+01 0.175E+02 0.171E+03 -.151E+01 -.205E+02 -.176E+03 -.186E+01 0.308E+01 0.484E+01 -.692E-04 -.100E-03 0.744E-03 -.442E+02 0.350E+02 -.269E+01 0.495E+02 -.401E+02 0.626E+01 -.531E+01 0.511E+01 -.355E+01 0.192E-03 -.585E-04 0.107E-02 0.369E+02 -.209E+02 0.127E+03 -.417E+02 0.257E+02 -.129E+03 0.482E+01 -.485E+01 0.189E+01 -.412E-03 0.461E-03 0.689E-03 -.442E+02 0.350E+02 -.269E+01 0.495E+02 -.401E+02 0.626E+01 -.531E+01 0.511E+01 -.355E+01 0.177E-03 -.120E-03 0.108E-02 0.369E+02 -.209E+02 0.127E+03 -.417E+02 0.257E+02 -.129E+03 0.482E+01 -.485E+01 0.189E+01 -.322E-03 0.107E-03 0.862E-03 0.599E+02 0.351E+02 0.597E+02 -.662E+02 -.390E+02 -.635E+02 0.636E+01 0.379E+01 0.373E+01 0.219E-03 0.274E-03 0.123E-02 -.380E+02 -.209E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.807E+00 0.168E-03 -.112E-03 0.791E-03 0.599E+02 0.351E+02 0.597E+02 -.662E+02 -.390E+02 -.635E+02 0.636E+01 0.379E+01 0.373E+01 0.202E-03 0.353E-03 0.124E-02 -.380E+02 -.209E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.807E+00 0.360E-03 0.242E-03 0.599E-03 0.270E+02 -.640E+02 -.255E+01 -.295E+02 0.718E+02 0.423E+01 0.243E+01 -.779E+01 -.164E+01 -.909E-04 -.394E-03 0.747E-03 -.132E+02 0.283E+02 0.193E+03 0.141E+02 -.344E+02 -.197E+03 -.964E+00 0.605E+01 0.446E+01 -.206E-04 0.395E-04 0.355E-03 0.270E+02 -.640E+02 -.255E+01 -.295E+02 0.718E+02 0.423E+01 0.243E+01 -.779E+01 -.164E+01 -.104E-03 -.352E-03 0.708E-03 -.132E+02 0.283E+02 0.193E+03 0.141E+02 -.344E+02 -.197E+03 -.964E+00 0.605E+01 0.446E+01 0.177E-03 0.650E-03 0.374E-03 -.669E+02 -.333E+01 0.634E+02 0.744E+02 0.276E+01 -.653E+02 -.755E+01 0.535E+00 0.201E+01 0.116E-03 -.142E-03 0.117E-02 -.307E+01 -.236E+01 0.156E+03 0.339E+00 0.284E+01 -.161E+03 0.276E+01 -.437E+00 0.448E+01 0.904E-04 -.263E-04 0.908E-03 -.669E+02 -.333E+01 0.634E+02 0.744E+02 0.276E+01 -.653E+02 -.755E+01 0.535E+00 0.201E+01 0.926E-04 -.198E-03 0.965E-03 -.307E+01 -.236E+01 0.156E+03 0.339E+00 0.284E+01 -.161E+03 0.276E+01 -.437E+00 0.448E+01 0.354E-03 -.521E-04 0.119E-02 0.322E+02 0.366E+02 0.815E+02 -.349E+02 -.413E+02 -.855E+02 0.269E+01 0.469E+01 0.397E+01 -.374E-04 -.335E-03 0.106E-02 -.605E+02 -.406E+02 0.106E+03 0.672E+02 0.449E+02 -.107E+03 -.670E+01 -.431E+01 0.122E+01 -.104E-03 -.477E-04 0.958E-03 0.322E+02 0.366E+02 0.815E+02 -.349E+02 -.413E+02 -.855E+02 0.269E+01 0.469E+01 0.397E+01 -.917E-05 -.327E-03 0.770E-03 -.605E+02 -.406E+02 0.106E+03 0.672E+02 0.449E+02 -.107E+03 -.670E+01 -.431E+01 0.122E+01 -.722E-04 -.564E-05 0.107E-02 0.419E+01 -.162E+02 -.463E+02 -.542E+01 0.202E+02 0.411E+02 0.123E+01 -.393E+01 0.513E+01 -.200E-03 0.406E-03 0.478E-03 0.164E+02 0.668E+02 -.152E+03 -.173E+02 -.744E+02 0.151E+03 0.880E+00 0.752E+01 0.197E+01 0.158E-03 0.514E-03 0.104E-02 0.419E+01 -.162E+02 -.463E+02 -.542E+01 0.202E+02 0.411E+02 0.123E+01 -.393E+01 0.513E+01 -.200E-03 0.401E-03 0.484E-03 0.164E+02 0.668E+02 -.152E+03 -.173E+02 -.744E+02 0.151E+03 0.880E+00 0.752E+01 0.197E+01 0.158E-03 0.514E-03 0.104E-02 -.499E+02 0.156E+02 -.952E+02 0.560E+02 -.195E+02 0.934E+02 -.612E+01 0.391E+01 0.174E+01 0.273E-03 -.426E-03 0.906E-03 -.489E+02 -.149E+02 -.140E+03 0.548E+02 0.169E+02 0.136E+03 -.585E+01 -.203E+01 0.369E+01 -.291E-03 -.155E-03 0.111E-02 -.499E+02 0.156E+02 -.952E+02 0.560E+02 -.195E+02 0.934E+02 -.612E+01 0.391E+01 0.174E+01 0.272E-03 -.432E-03 0.907E-03 -.489E+02 -.149E+02 -.140E+03 0.548E+02 0.169E+02 0.136E+03 -.585E+01 -.203E+01 0.369E+01 -.291E-03 -.157E-03 0.111E-02 0.406E+02 0.187E+02 -.113E+03 -.460E+02 -.227E+02 0.111E+03 0.539E+01 0.397E+01 0.145E+01 -.224E-03 -.322E-03 0.786E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.702E+01 -.263E+01 -.371E+01 0.141E-03 -.135E-03 0.564E-03 0.406E+02 0.187E+02 -.113E+03 -.460E+02 -.227E+02 0.111E+03 0.539E+01 0.397E+01 0.145E+01 -.224E-03 -.316E-03 0.785E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.702E+01 -.263E+01 -.371E+01 0.141E-03 -.134E-03 0.565E-03 -.322E+01 -.202E+02 -.490E+02 0.436E+01 0.244E+02 0.433E+02 -.111E+01 -.418E+01 0.568E+01 0.215E-03 0.272E-03 0.731E-03 0.850E+01 0.477E+02 -.128E+03 -.104E+02 -.535E+02 0.124E+03 0.188E+01 0.577E+01 0.405E+01 0.150E-03 0.515E-03 0.112E-02 -.322E+01 -.202E+02 -.490E+02 0.436E+01 0.244E+02 0.433E+02 -.111E+01 -.418E+01 0.568E+01 0.214E-03 0.277E-03 0.725E-03 0.850E+01 0.477E+02 -.128E+03 -.104E+02 -.535E+02 0.124E+03 0.188E+01 0.577E+01 0.405E+01 0.149E-03 0.515E-03 0.113E-02 0.708E+02 -.248E+02 -.225E+03 -.778E+02 0.271E+02 0.229E+03 0.697E+01 -.225E+01 -.406E+01 0.131E-03 -.894E-04 0.607E-03 0.381E+02 0.237E+01 -.153E+01 -.445E+02 -.292E+01 -.338E+01 0.640E+01 0.546E+00 0.488E+01 -.232E-03 0.132E-03 0.694E-03 0.708E+02 -.248E+02 -.225E+03 -.778E+02 0.271E+02 0.229E+03 0.697E+01 -.225E+01 -.406E+01 0.131E-03 -.888E-04 0.607E-03 0.381E+02 0.237E+01 -.153E+01 -.445E+02 -.292E+01 -.338E+01 0.640E+01 0.546E+00 0.488E+01 -.234E-03 0.141E-03 0.708E-03 -.521E+02 0.371E+02 -.237E+03 0.572E+02 -.414E+02 0.242E+03 -.513E+01 0.419E+01 -.513E+01 -.536E-04 0.122E-03 0.101E-03 -.332E+02 0.168E+02 -.133E+02 0.395E+02 -.190E+02 0.946E+01 -.636E+01 0.215E+01 0.375E+01 0.279E-03 0.904E-04 0.742E-03 -.521E+02 0.371E+02 -.237E+03 0.572E+02 -.414E+02 0.242E+03 -.513E+01 0.419E+01 -.513E+01 -.536E-04 0.122E-03 0.101E-03 -.332E+02 0.168E+02 -.133E+02 0.395E+02 -.190E+02 0.946E+01 -.636E+01 0.215E+01 0.375E+01 0.280E-03 0.839E-04 0.727E-03 ----------------------------------------------------------------------------------------------- 0.120E+02 0.448E+02 0.894E+02 -.369E-12 -.284E-12 0.544E-11 -.120E+02 -.448E+02 -.897E+02 0.240E-02 0.253E-02 0.252E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09372 -0.10396 15.10371 0.002783 -0.029995 0.028270 3.51151 4.84634 15.10371 0.002783 -0.029995 0.028270 6.86874 9.10969 21.21485 -0.048763 -0.061869 -0.034773 3.26351 4.15939 21.21485 -0.048763 -0.061869 -0.034773 3.13492 8.11522 18.87638 0.037011 0.039025 -0.032644 3.86681 1.66299 12.58263 -0.040199 -0.035638 0.052071 6.74016 3.16493 18.87638 0.037011 0.039025 -0.032644 0.26157 6.61328 12.58263 -0.040199 -0.035638 0.052071 0.77265 2.35381 18.70380 -0.016875 0.001627 -0.012163 6.42858 7.64398 12.39124 0.015263 0.012556 -0.009289 4.37788 7.30410 18.70380 -0.016875 0.001627 -0.012163 2.82334 2.69368 12.39124 0.015263 0.012556 -0.009289 3.18870 8.73978 20.29428 0.006196 0.029139 0.027156 3.85758 0.61255 11.59627 0.021001 -0.028533 -0.049394 6.79394 3.78948 20.29428 0.006196 0.029139 0.027156 0.25234 5.56284 11.59627 0.021001 -0.028533 -0.049394 3.05077 9.18712 17.90913 -0.025966 -0.048459 -0.000340 3.62540 1.02327 13.99712 -0.001569 0.003230 -0.029468 6.65601 4.23682 17.90913 -0.025966 -0.048459 -0.000340 0.02016 5.97357 13.99712 -0.001569 0.003230 -0.029468 1.96631 7.18909 18.86861 0.010339 0.009887 -0.024689 5.21622 2.34393 12.69305 -0.010847 -0.021582 0.004703 5.57155 2.23880 18.86861 0.010339 0.009887 -0.024689 1.61098 7.29422 12.69305 -0.010847 -0.021582 0.004703 1.35863 0.77097 16.34900 -0.019011 -0.000476 0.023842 5.40347 8.94439 14.32581 -0.029394 -0.022844 -0.034688 4.96387 5.72126 16.34900 -0.019011 -0.000476 0.023842 1.79823 3.99409 14.32581 -0.029394 -0.022844 -0.034688 2.17991 4.92043 16.90622 -0.027127 -0.007061 -0.050520 4.84290 4.79973 13.64635 0.012287 0.031389 0.028666 5.78515 -0.02986 16.90622 -0.027127 -0.007061 -0.050520 1.23767 9.75003 13.64635 0.012287 0.031389 0.028666 0.54205 7.83603 15.78460 0.049157 0.077396 0.034233 6.62856 1.93048 14.74425 -0.002438 0.031448 -0.094867 4.14728 2.88574 15.78460 0.049157 0.077396 0.034233 3.02332 6.88077 14.74425 -0.002438 0.031448 -0.094867 1.12850 0.59987 20.56689 0.051157 0.007406 0.046898 1.25711 7.91524 21.91215 -0.011283 0.089864 0.023655 4.73373 5.55017 20.56689 0.051157 0.007406 0.046898 4.86235 2.96495 21.91215 -0.011283 0.089864 0.023655 1.62023 5.37263 20.78850 0.013887 0.037753 -0.064318 1.96831 2.71573 22.10368 -0.010072 -0.018380 -0.027649 5.22546 0.42234 20.78850 0.013887 0.037753 -0.064318 5.57355 7.66602 22.10368 -0.010072 -0.018380 -0.027649 3.37340 5.14105 23.11115 0.003280 0.005302 0.023563 3.20222 3.18559 19.48069 -0.003576 -0.008814 -0.047085 6.97863 0.19075 23.11115 0.003280 0.005302 0.023563 6.80746 8.13588 19.48069 -0.003576 -0.008814 -0.047085 1.08149 1.40964 17.03150 -0.008003 0.014426 0.022182 5.73026 8.42304 13.49273 -0.033335 0.018485 0.029177 4.68673 6.35994 17.03150 -0.008003 0.014426 0.022182 2.12503 3.47274 13.49273 -0.033335 0.018485 0.029177 1.98778 0.16867 16.79645 -0.001982 0.002853 -0.003138 4.72701 9.63688 14.04517 -0.013459 -0.027618 0.016204 5.59302 5.11896 16.79645 -0.001982 0.002853 -0.003138 1.12178 4.68658 14.04517 -0.013459 -0.027618 0.016204 1.41491 4.49403 16.46940 0.014887 -0.024671 0.003039 5.72514 5.25639 13.75297 0.016824 -0.002641 -0.003902 5.02014 9.44433 16.46940 0.014887 -0.024671 0.003039 2.11991 0.30609 13.75297 0.016824 -0.002641 -0.003902 1.87574 5.83017 17.08865 -0.044283 0.051833 -0.006717 4.98486 3.99954 13.07218 0.002517 -0.030592 -0.001133 5.48097 0.87988 17.08865 -0.044283 0.051833 -0.006717 1.37962 8.94984 13.07218 0.002517 -0.030592 -0.001133 1.49478 7.76558 15.52480 -0.027363 -0.018032 0.044350 6.07560 2.03537 13.85014 0.022831 0.019499 0.059432 5.10001 2.81528 15.52480 -0.027363 -0.018032 0.044350 2.47036 6.98567 13.85014 0.022831 0.019499 0.059432 0.15324 7.12440 15.16515 0.033632 -0.024102 -0.030598 0.23420 2.45685 14.58651 -0.032553 -0.019525 0.007173 3.75848 2.17410 15.16515 0.033632 -0.024102 -0.030598 3.83944 7.40714 14.58651 -0.032553 -0.019525 0.007173 0.94456 1.20861 19.76900 -0.004698 -0.010157 -0.018234 1.15337 6.96687 21.64970 -0.014203 -0.033016 0.088640 4.54979 6.15890 19.76900 -0.004698 -0.010157 -0.018234 4.75860 2.01657 21.64970 -0.014203 -0.033016 0.088640 1.94350 0.07667 20.32436 -0.000259 -0.000996 0.031208 2.06758 8.18629 21.38446 0.020748 -0.013787 -0.022465 5.54873 5.02697 20.32436 -0.000259 -0.000996 0.031208 5.67281 3.23600 21.38446 0.020748 -0.013787 -0.022465 0.82435 4.78894 20.55793 0.039471 -0.004484 0.006678 1.14539 3.01498 22.52550 -0.017756 -0.024339 -0.018333 4.42959 -0.16136 20.55793 0.039471 -0.004484 0.006678 4.75063 7.96528 22.52550 -0.017756 -0.024339 -0.018333 1.77008 5.95967 19.98238 0.043881 0.017031 -0.018876 1.68892 1.92798 21.54707 0.029273 0.033298 0.024095 5.37532 1.00938 19.98238 0.043881 0.017031 -0.018876 5.29416 6.87828 21.54707 0.029273 0.033298 0.024095 2.56964 5.38441 23.60359 0.005815 0.039282 0.005389 2.42671 3.11564 18.87906 -0.022188 0.018034 0.001785 6.17488 0.43412 23.60359 0.005815 0.039282 0.005389 6.03194 8.06593 18.87906 -0.022188 0.018034 0.001785 0.34376 -0.29596 23.72903 -0.004858 -0.044881 0.019077 0.41444 7.85878 18.99237 0.019818 -0.028268 -0.016202 3.94899 4.65433 23.72903 -0.004858 -0.044881 0.019077 4.01968 2.90848 18.99237 0.019818 -0.028268 -0.016202 ----------------------------------------------------------------------------------- total drift: -0.006504 0.005129 -0.000647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5028004418 eV energy without entropy= -504.4864777174 energy(sigma->0) = -504.49463908 d Force = 0.6086426E-02[ 0.439E-02, 0.779E-02] d Energy = 0.6067505E-02 0.189E-04 d Force =-0.1062863E+02[-0.106E+02,-0.107E+02] d Ewald =-0.1062862E+02-0.929E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006068 1 .order -0.006086 -0.007786 -0.004387 (g-gl).g = 0.244E-01 g.g = 0.242E-01 gl.gl = 0.239E-01 g(Force) = 0.242E-01 g(Stress)= 0.000E+00 ortho =-0.246E-04 gamma = 1.01951 trial = 0.32272 opt step = 0.73924 (harmonic = 0.73924) maximal distance =0.01570348 next E = -504.505650 (d E = -0.00892) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5524265E-02 (-0.3444089E+00) number of electron 319.9999988 magnetization augmentation part 24.2855486 magnetization free energy = -0.499291895962E+03 energy without entropy= -0.499277898683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9222731E-02 (-0.6711000E-02) number of electron 319.9999988 magnetization augmentation part 24.2474930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4852 0.4852 free energy = -0.499301118694E+03 energy without entropy= -0.499279887629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1004498E-02 (-0.4949909E-03) number of electron 319.9999988 magnetization augmentation part 24.3023592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.1154 0.2161 free energy = -0.499300114196E+03 energy without entropy= -0.499292230390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2915898E-02 (-0.1279539E-03) number of electron 319.9999988 magnetization augmentation part 24.2798499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 2.2473 0.9752 0.2175 free energy = -0.499297198298E+03 energy without entropy= -0.499281545945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3941695E-04 (-0.1220160E-03) number of electron 319.9999988 magnetization augmentation part 24.2758015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0360 2.2092 0.2182 0.8227 0.8937 free energy = -0.499297237715E+03 energy without entropy= -0.499280420147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2103844E-04 (-0.3430861E-04) number of electron 319.9999988 magnetization augmentation part 24.2779862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 2.2187 0.8922 0.8922 0.2180 0.3452 free energy = -0.499297216676E+03 energy without entropy= -0.499280994892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7857845E-05 (-0.3130875E-04) number of electron 319.9999988 magnetization augmentation part 24.2782735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9948 2.3439 1.2120 1.2120 0.7795 0.2181 0.2035 free energy = -0.499297208818E+03 energy without entropy= -0.499281087382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4491823E-05 (-0.5682750E-05) number of electron 319.9999988 magnetization augmentation part 24.2782735 magnetization free energy = -0.499297204327E+03 energy without entropy= -0.499281149127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4984 2 -41.4984 3 -44.5174 4 -44.5174 5 -99.8684 6 -96.0139 7 -99.8684 8 -96.0140 9 -79.6224 10 -75.7104 11 -79.6224 12 -75.7104 13 -79.8481 14 -75.3377 15 -79.8481 16 -75.3377 17 -79.2015 18 -76.1223 19 -79.2015 20 -76.1223 21 -79.5843 22 -75.9712 23 -79.5843 24 -75.9712 25 -78.3794 26 -77.0066 27 -78.3794 28 -77.0066 29 -78.7139 30 -76.5033 31 -78.7139 32 -76.5033 33 -77.4138 34 -77.3921 35 -77.4138 36 -77.3921 37 -80.5323 38 -80.5062 39 -80.5323 40 -80.5062 41 -80.5072 42 -80.8321 43 -80.5072 44 -80.8321 45 -81.7923 46 -79.8293 47 -81.7923 48 -79.8293 49 -42.3200 50 -39.5312 51 -42.3200 52 -39.5312 53 -42.0754 54 -40.0940 55 -42.0754 56 -40.0940 57 -42.4412 58 -39.7606 59 -42.4412 60 -39.7606 61 -42.5085 62 -39.7279 63 -42.5085 64 -39.7280 65 -41.0952 66 -39.5829 67 -41.0952 68 -39.5829 69 -40.2114 70 -41.1534 71 -40.2114 72 -41.1534 73 -43.2665 74 -44.0523 75 -43.2665 76 -44.0523 77 -43.8712 78 -43.7169 79 -43.8712 80 -43.7169 81 -43.4840 82 -44.9363 83 -43.4840 84 -44.9363 85 -43.5405 86 -43.8506 87 -43.5405 88 -43.8506 89 -45.6374 90 -43.2347 91 -45.6374 92 -43.2347 93 -45.5133 94 -43.0710 95 -45.5133 96 -43.0710 E-fermi : -1.8494 XC(G=0): -4.3253 alpha+bet : -3.1374 Fermi energy: -1.8494369689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2973 2.00000 2 -28.2806 2.00000 3 -26.4678 2.00000 4 -26.4616 2.00000 5 -25.6022 2.00000 6 -25.5625 2.00000 7 -25.3264 2.00000 8 -25.3190 2.00000 9 -25.2208 2.00000 10 -25.0332 2.00000 11 -24.9154 2.00000 12 -24.9059 2.00000 13 -24.4945 2.00000 14 -24.4912 2.00000 15 -24.4412 2.00000 16 -24.4217 2.00000 17 -24.1458 2.00000 18 -24.1316 2.00000 19 -24.1279 2.00000 20 -24.0983 2.00000 21 -23.9469 2.00000 22 -23.8420 2.00000 23 -23.4599 2.00000 24 -23.4470 2.00000 25 -23.1274 2.00000 26 -23.1127 2.00000 27 -22.1464 2.00000 28 -22.1351 2.00000 29 -21.8114 2.00000 30 -21.8079 2.00000 31 -21.5402 2.00000 32 -21.4501 2.00000 33 -21.1979 2.00000 34 -21.1070 2.00000 35 -20.3588 2.00000 36 -20.3365 2.00000 37 -20.2826 2.00000 38 -20.2411 2.00000 39 -20.1102 2.00000 40 -20.0124 2.00000 41 -14.6198 2.00000 42 -14.3336 2.00000 43 -14.3173 2.00000 44 -14.2099 2.00000 45 -13.6331 2.00000 46 -13.4663 2.00000 47 -13.2961 2.00000 48 -13.2327 2.00000 49 -13.1324 2.00000 50 -12.7962 2.00000 51 -12.7498 2.00000 52 -12.6531 2.00000 53 -12.5129 2.00000 54 -12.5037 2.00000 55 -11.8481 2.00000 56 -11.6964 2.00000 57 -11.5868 2.00000 58 -11.4640 2.00000 59 -11.3771 2.00000 60 -11.3411 2.00000 61 -11.3121 2.00000 62 -11.2786 2.00000 63 -11.1723 2.00000 64 -10.9832 2.00000 65 -10.8263 2.00000 66 -10.8129 2.00000 67 -10.5977 2.00000 68 -10.5894 2.00000 69 -10.4860 2.00000 70 -10.3405 2.00000 71 -10.1898 2.00000 72 -10.0617 2.00000 73 -9.9904 2.00000 74 -9.9442 2.00000 75 -9.9305 2.00000 76 -9.9020 2.00000 77 -9.8623 2.00000 78 -9.7119 2.00000 79 -9.6018 2.00000 80 -9.5987 2.00000 81 -9.5702 2.00000 82 -9.4440 2.00000 83 -9.4234 2.00000 84 -9.3412 2.00000 85 -9.1227 2.00000 86 -8.7047 2.00000 87 -8.6327 2.00000 88 -8.5454 2.00000 89 -8.5325 2.00000 90 -8.3756 2.00000 91 -8.3350 2.00000 92 -8.2861 2.00000 93 -8.2320 2.00000 94 -8.1814 2.00000 95 -8.1395 2.00000 96 -8.1346 2.00000 97 -8.0244 2.00000 98 -8.0118 2.00000 99 -7.9135 2.00000 100 -7.8135 2.00000 101 -7.7845 2.00000 102 -7.7248 2.00000 103 -7.7054 2.00000 104 -7.6728 2.00000 105 -7.6480 2.00000 106 -7.6430 2.00000 107 -7.5988 2.00000 108 -7.5477 2.00000 109 -7.5383 2.00000 110 -7.5255 2.00000 111 -7.5002 2.00000 112 -7.4819 2.00000 113 -7.4465 2.00000 114 -7.2512 2.00000 115 -7.0750 2.00000 116 -6.9345 2.00000 117 -6.7896 2.00000 118 -6.7818 2.00000 119 -6.6928 2.00000 120 -6.6704 2.00000 121 -6.6356 2.00000 122 -6.6108 2.00000 123 -6.4939 2.00000 124 -6.3932 2.00000 125 -6.2554 2.00000 126 -6.1094 2.00000 127 -6.0014 2.00000 128 -6.0009 2.00000 129 -5.9139 2.00000 130 -5.9045 2.00000 131 -5.8806 2.00000 132 -5.8067 2.00000 133 -5.5252 2.00000 134 -5.4589 2.00000 135 -5.2498 2.00000 136 -5.2288 2.00000 137 -4.9554 2.00000 138 -4.8981 2.00000 139 -4.8527 2.00000 140 -4.6960 2.00000 141 -4.5397 2.00000 142 -4.4118 2.00000 143 -4.3922 2.00000 144 -4.3000 2.00000 145 -4.2033 2.00000 146 -4.1575 2.00000 147 -3.9327 2.00000 148 -3.8877 2.00000 149 -3.7820 2.00000 150 -3.7781 2.00000 151 -3.6833 2.00000 152 -3.6776 2.00000 153 -3.4402 2.00000 154 -3.3809 2.00000 155 -2.4825 2.00000 156 -2.3940 2.00000 157 -2.2030 2.00000 158 -2.1168 2.00000 159 -1.9261 1.96997 160 -1.8930 1.78211 161 -1.8460 0.92148 162 -0.7549 0.00000 163 -0.0215 0.00000 164 0.0197 0.00000 165 0.6686 0.00000 166 0.9724 0.00000 167 1.3728 0.00000 168 1.5724 0.00000 169 1.6915 0.00000 170 1.7600 0.00000 171 2.0655 0.00000 172 2.1354 0.00000 173 2.4254 0.00000 174 2.4597 0.00000 175 2.6454 0.00000 176 2.7270 0.00000 177 2.7434 0.00000 178 2.8215 0.00000 179 2.9727 0.00000 180 3.0685 0.00000 181 3.1062 0.00000 182 3.1327 0.00000 183 3.1530 0.00000 184 3.3318 0.00000 185 3.3340 0.00000 186 3.4623 0.00000 187 3.5465 0.00000 188 3.6213 0.00000 189 3.6645 0.00000 190 3.7884 0.00000 191 3.7887 0.00000 192 3.9681 0.00000 193 3.9975 0.00000 194 4.1712 0.00000 195 4.2182 0.00000 196 4.2240 0.00000 197 4.2451 0.00000 198 4.3777 0.00000 199 4.4677 0.00000 200 4.5100 0.00000 201 4.5809 0.00000 202 4.7380 0.00000 203 4.9058 0.00000 204 4.9549 0.00000 205 5.0073 0.00000 206 5.0358 0.00000 207 5.1202 0.00000 208 5.1743 0.00000 209 5.2971 0.00000 210 5.3356 0.00000 211 5.3760 0.00000 212 5.4174 0.00000 213 5.4766 0.00000 214 5.5449 0.00000 215 5.5815 0.00000 216 5.6528 0.00000 217 5.6964 0.00000 218 5.7092 0.00000 219 5.7463 0.00000 220 5.8169 0.00000 221 5.8348 0.00000 222 5.8581 0.00000 223 5.9469 0.00000 224 6.0027 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2910 2.00000 2 -28.2826 2.00000 3 -26.4661 2.00000 4 -26.4630 2.00000 5 -25.5927 2.00000 6 -25.5728 2.00000 7 -25.3300 2.00000 8 -25.3255 2.00000 9 -25.1751 2.00000 10 -25.0785 2.00000 11 -24.9266 2.00000 12 -24.9205 2.00000 13 -24.5395 2.00000 14 -24.5317 2.00000 15 -24.4357 2.00000 16 -24.4259 2.00000 17 -24.1878 2.00000 18 -24.1800 2.00000 19 -24.0286 2.00000 20 -24.0091 2.00000 21 -23.9055 2.00000 22 -23.8411 2.00000 23 -23.4599 2.00000 24 -23.4534 2.00000 25 -23.1225 2.00000 26 -23.1150 2.00000 27 -22.1412 2.00000 28 -22.1352 2.00000 29 -21.8335 2.00000 30 -21.8302 2.00000 31 -21.5000 2.00000 32 -21.4531 2.00000 33 -21.1719 2.00000 34 -21.1298 2.00000 35 -20.3402 2.00000 36 -20.3320 2.00000 37 -20.2949 2.00000 38 -20.2707 2.00000 39 -20.0768 2.00000 40 -20.0289 2.00000 41 -14.5991 2.00000 42 -14.4238 2.00000 43 -14.3279 2.00000 44 -14.3213 2.00000 45 -13.6228 2.00000 46 -13.5262 2.00000 47 -13.2859 2.00000 48 -13.2361 2.00000 49 -12.9697 2.00000 50 -12.9654 2.00000 51 -12.8800 2.00000 52 -12.7473 2.00000 53 -12.4551 2.00000 54 -12.3329 2.00000 55 -11.8141 2.00000 56 -11.7776 2.00000 57 -11.4988 2.00000 58 -11.4594 2.00000 59 -11.3165 2.00000 60 -11.2926 2.00000 61 -11.1828 2.00000 62 -11.1776 2.00000 63 -11.0793 2.00000 64 -10.9580 2.00000 65 -10.8094 2.00000 66 -10.7152 2.00000 67 -10.6957 2.00000 68 -10.6236 2.00000 69 -10.5057 2.00000 70 -10.4200 2.00000 71 -10.1492 2.00000 72 -10.0312 2.00000 73 -9.9612 2.00000 74 -9.9406 2.00000 75 -9.9242 2.00000 76 -9.8718 2.00000 77 -9.7903 2.00000 78 -9.7882 2.00000 79 -9.6672 2.00000 80 -9.6177 2.00000 81 -9.5456 2.00000 82 -9.4639 2.00000 83 -9.3936 2.00000 84 -9.3082 2.00000 85 -9.0869 2.00000 86 -8.7981 2.00000 87 -8.6643 2.00000 88 -8.5663 2.00000 89 -8.5164 2.00000 90 -8.4035 2.00000 91 -8.3436 2.00000 92 -8.3061 2.00000 93 -8.2043 2.00000 94 -8.1773 2.00000 95 -8.0868 2.00000 96 -8.0739 2.00000 97 -7.9924 2.00000 98 -7.9893 2.00000 99 -7.9324 2.00000 100 -7.9166 2.00000 101 -7.8370 2.00000 102 -7.8218 2.00000 103 -7.7648 2.00000 104 -7.7172 2.00000 105 -7.6951 2.00000 106 -7.6117 2.00000 107 -7.5999 2.00000 108 -7.5387 2.00000 109 -7.5310 2.00000 110 -7.5091 2.00000 111 -7.4570 2.00000 112 -7.4555 2.00000 113 -7.4295 2.00000 114 -7.3611 2.00000 115 -6.9992 2.00000 116 -6.9651 2.00000 117 -6.7801 2.00000 118 -6.7741 2.00000 119 -6.6820 2.00000 120 -6.6578 2.00000 121 -6.6487 2.00000 122 -6.6286 2.00000 123 -6.3765 2.00000 124 -6.3692 2.00000 125 -6.2060 2.00000 126 -6.1546 2.00000 127 -6.1182 2.00000 128 -6.0391 2.00000 129 -5.9178 2.00000 130 -5.9118 2.00000 131 -5.8901 2.00000 132 -5.8856 2.00000 133 -5.5562 2.00000 134 -5.5027 2.00000 135 -5.2319 2.00000 136 -5.2149 2.00000 137 -4.9573 2.00000 138 -4.9263 2.00000 139 -4.8475 2.00000 140 -4.7744 2.00000 141 -4.5018 2.00000 142 -4.4487 2.00000 143 -4.3295 2.00000 144 -4.2858 2.00000 145 -4.2147 2.00000 146 -4.2111 2.00000 147 -3.9179 2.00000 148 -3.9086 2.00000 149 -3.7719 2.00000 150 -3.7626 2.00000 151 -3.6942 2.00000 152 -3.6924 2.00000 153 -3.4152 2.00000 154 -3.3840 2.00000 155 -2.4523 2.00000 156 -2.4091 2.00000 157 -2.1773 2.00000 158 -2.1353 2.00000 159 -1.9245 1.96621 160 -1.9079 1.90163 161 -1.4991 0.00000 162 -0.7517 0.00000 163 -0.1645 0.00000 164 0.2369 0.00000 165 0.4826 0.00000 166 0.7306 0.00000 167 1.1980 0.00000 168 1.4759 0.00000 169 1.5451 0.00000 170 1.9426 0.00000 171 2.1113 0.00000 172 2.3146 0.00000 173 2.3847 0.00000 174 2.5598 0.00000 175 2.6255 0.00000 176 2.7044 0.00000 177 2.8252 0.00000 178 2.8661 0.00000 179 3.0663 0.00000 180 3.1212 0.00000 181 3.1688 0.00000 182 3.2704 0.00000 183 3.2952 0.00000 184 3.3254 0.00000 185 3.3770 0.00000 186 3.3997 0.00000 187 3.5218 0.00000 188 3.6756 0.00000 189 3.7778 0.00000 190 3.7819 0.00000 191 3.8645 0.00000 192 3.9020 0.00000 193 4.0326 0.00000 194 4.1056 0.00000 195 4.1558 0.00000 196 4.3254 0.00000 197 4.4531 0.00000 198 4.4741 0.00000 199 4.5259 0.00000 200 4.5922 0.00000 201 4.6614 0.00000 202 4.6888 0.00000 203 4.7878 0.00000 204 4.7977 0.00000 205 4.8191 0.00000 206 5.0023 0.00000 207 5.0444 0.00000 208 5.1699 0.00000 209 5.1761 0.00000 210 5.2459 0.00000 211 5.3803 0.00000 212 5.4141 0.00000 213 5.4360 0.00000 214 5.4905 0.00000 215 5.5772 0.00000 216 5.5997 0.00000 217 5.6960 0.00000 218 5.7222 0.00000 219 5.7883 0.00000 220 5.7931 0.00000 221 5.9063 0.00000 222 5.9103 0.00000 223 5.9909 0.00000 224 6.0739 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2890 2.00000 2 -28.2890 2.00000 3 -26.4647 2.00000 4 -26.4647 2.00000 5 -25.5794 2.00000 6 -25.5794 2.00000 7 -25.3547 2.00000 8 -25.3547 2.00000 9 -25.0776 2.00000 10 -25.0776 2.00000 11 -24.9344 2.00000 12 -24.9344 2.00000 13 -24.4931 2.00000 14 -24.4931 2.00000 15 -24.4316 2.00000 16 -24.4315 2.00000 17 -24.1439 2.00000 18 -24.1439 2.00000 19 -24.1093 2.00000 20 -24.1093 2.00000 21 -23.8886 2.00000 22 -23.8886 2.00000 23 -23.4538 2.00000 24 -23.4538 2.00000 25 -23.1206 2.00000 26 -23.1206 2.00000 27 -22.1411 2.00000 28 -22.1411 2.00000 29 -21.8100 2.00000 30 -21.8100 2.00000 31 -21.4939 2.00000 32 -21.4939 2.00000 33 -21.1563 2.00000 34 -21.1563 2.00000 35 -20.3450 2.00000 36 -20.3450 2.00000 37 -20.2617 2.00000 38 -20.2617 2.00000 39 -20.0606 2.00000 40 -20.0606 2.00000 41 -14.4684 2.00000 42 -14.4684 2.00000 43 -14.3246 2.00000 44 -14.3246 2.00000 45 -13.3838 2.00000 46 -13.3838 2.00000 47 -13.3103 2.00000 48 -13.3103 2.00000 49 -13.0417 2.00000 50 -13.0417 2.00000 51 -12.7135 2.00000 52 -12.7135 2.00000 53 -12.5447 2.00000 54 -12.5447 2.00000 55 -11.6767 2.00000 56 -11.6767 2.00000 57 -11.5310 2.00000 58 -11.5310 2.00000 59 -11.4006 2.00000 60 -11.4006 2.00000 61 -11.2445 2.00000 62 -11.2445 2.00000 63 -11.0899 2.00000 64 -11.0899 2.00000 65 -10.7582 2.00000 66 -10.7582 2.00000 67 -10.6528 2.00000 68 -10.6528 2.00000 69 -10.5537 2.00000 70 -10.5537 2.00000 71 -10.0841 2.00000 72 -10.0841 2.00000 73 -9.9708 2.00000 74 -9.9708 2.00000 75 -9.8766 2.00000 76 -9.8766 2.00000 77 -9.6654 2.00000 78 -9.6654 2.00000 79 -9.5936 2.00000 80 -9.5936 2.00000 81 -9.5897 2.00000 82 -9.5897 2.00000 83 -9.4093 2.00000 84 -9.4093 2.00000 85 -8.9378 2.00000 86 -8.9378 2.00000 87 -8.6031 2.00000 88 -8.6031 2.00000 89 -8.4090 2.00000 90 -8.4090 2.00000 91 -8.2988 2.00000 92 -8.2988 2.00000 93 -8.2483 2.00000 94 -8.2483 2.00000 95 -8.1003 2.00000 96 -8.1003 2.00000 97 -8.0009 2.00000 98 -8.0009 2.00000 99 -7.8695 2.00000 100 -7.8695 2.00000 101 -7.7873 2.00000 102 -7.7873 2.00000 103 -7.6326 2.00000 104 -7.6326 2.00000 105 -7.6095 2.00000 106 -7.6095 2.00000 107 -7.5692 2.00000 108 -7.5692 2.00000 109 -7.5332 2.00000 110 -7.5332 2.00000 111 -7.5189 2.00000 112 -7.5189 2.00000 113 -7.3777 2.00000 114 -7.3777 2.00000 115 -7.0471 2.00000 116 -7.0471 2.00000 117 -6.8392 2.00000 118 -6.8392 2.00000 119 -6.6746 2.00000 120 -6.6746 2.00000 121 -6.6137 2.00000 122 -6.6136 2.00000 123 -6.4052 2.00000 124 -6.4051 2.00000 125 -6.1088 2.00000 126 -6.1088 2.00000 127 -6.0555 2.00000 128 -6.0555 2.00000 129 -5.9134 2.00000 130 -5.9134 2.00000 131 -5.8429 2.00000 132 -5.8429 2.00000 133 -5.4830 2.00000 134 -5.4830 2.00000 135 -5.2478 2.00000 136 -5.2478 2.00000 137 -4.9298 2.00000 138 -4.9298 2.00000 139 -4.7528 2.00000 140 -4.7528 2.00000 141 -4.4663 2.00000 142 -4.4663 2.00000 143 -4.3463 2.00000 144 -4.3462 2.00000 145 -4.2147 2.00000 146 -4.2147 2.00000 147 -3.9103 2.00000 148 -3.9103 2.00000 149 -3.7575 2.00000 150 -3.7574 2.00000 151 -3.7058 2.00000 152 -3.7058 2.00000 153 -3.4063 2.00000 154 -3.4063 2.00000 155 -2.4332 2.00000 156 -2.4331 2.00000 157 -2.1588 2.00000 158 -2.1588 2.00000 159 -1.9131 1.92803 160 -1.9130 1.92773 161 -1.4623 0.00000 162 -1.4623 0.00000 163 0.3456 0.00000 164 0.3456 0.00000 165 0.9726 0.00000 166 0.9726 0.00000 167 1.1903 0.00000 168 1.1903 0.00000 169 1.5736 0.00000 170 1.5736 0.00000 171 1.9266 0.00000 172 1.9266 0.00000 173 2.4055 0.00000 174 2.4055 0.00000 175 2.7758 0.00000 176 2.7758 0.00000 177 2.8907 0.00000 178 2.8907 0.00000 179 3.1318 0.00000 180 3.1318 0.00000 181 3.1622 0.00000 182 3.1622 0.00000 183 3.2460 0.00000 184 3.2460 0.00000 185 3.4274 0.00000 186 3.4274 0.00000 187 3.6138 0.00000 188 3.6138 0.00000 189 3.7386 0.00000 190 3.7386 0.00000 191 3.9150 0.00000 192 3.9150 0.00000 193 4.2248 0.00000 194 4.2248 0.00000 195 4.2760 0.00000 196 4.2760 0.00000 197 4.3491 0.00000 198 4.3491 0.00000 199 4.4704 0.00000 200 4.4704 0.00000 201 4.6557 0.00000 202 4.6557 0.00000 203 4.7870 0.00000 204 4.7870 0.00000 205 4.9157 0.00000 206 4.9157 0.00000 207 5.0068 0.00000 208 5.0068 0.00000 209 5.0650 0.00000 210 5.0650 0.00000 211 5.2955 0.00000 212 5.2955 0.00000 213 5.4727 0.00000 214 5.4727 0.00000 215 5.6197 0.00000 216 5.6197 0.00000 217 5.6668 0.00000 218 5.6668 0.00000 219 5.7493 0.00000 220 5.7493 0.00000 221 5.8669 0.00000 222 5.8669 0.00000 223 5.9171 0.00000 224 5.9171 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2877 2.00000 2 -28.2859 2.00000 3 -26.4651 2.00000 4 -26.4640 2.00000 5 -25.5869 2.00000 6 -25.5689 2.00000 7 -25.3665 2.00000 8 -25.3500 2.00000 9 -25.0781 2.00000 10 -25.0751 2.00000 11 -24.9674 2.00000 12 -24.9215 2.00000 13 -24.5446 2.00000 14 -24.5406 2.00000 15 -24.4312 2.00000 16 -24.4304 2.00000 17 -24.1841 2.00000 18 -24.1832 2.00000 19 -24.0366 2.00000 20 -23.9884 2.00000 21 -23.9106 2.00000 22 -23.8425 2.00000 23 -23.4574 2.00000 24 -23.4557 2.00000 25 -23.1253 2.00000 26 -23.1125 2.00000 27 -22.1403 2.00000 28 -22.1364 2.00000 29 -21.8399 2.00000 30 -21.8273 2.00000 31 -21.4918 2.00000 32 -21.4504 2.00000 33 -21.1847 2.00000 34 -21.1240 2.00000 35 -20.3387 2.00000 36 -20.3347 2.00000 37 -20.2924 2.00000 38 -20.2749 2.00000 39 -20.0691 2.00000 40 -20.0337 2.00000 41 -14.5528 2.00000 42 -14.5049 2.00000 43 -14.3297 2.00000 44 -14.3208 2.00000 45 -13.5192 2.00000 46 -13.4063 2.00000 47 -13.3133 2.00000 48 -13.2844 2.00000 49 -13.0630 2.00000 50 -13.0454 2.00000 51 -12.8479 2.00000 52 -12.7652 2.00000 53 -12.5066 2.00000 54 -12.3282 2.00000 55 -11.6963 2.00000 56 -11.6171 2.00000 57 -11.5425 2.00000 58 -11.5271 2.00000 59 -11.4039 2.00000 60 -11.2497 2.00000 61 -11.2306 2.00000 62 -11.1520 2.00000 63 -11.0071 2.00000 64 -11.0066 2.00000 65 -10.8106 2.00000 66 -10.7424 2.00000 67 -10.7038 2.00000 68 -10.6060 2.00000 69 -10.5515 2.00000 70 -10.4609 2.00000 71 -10.0559 2.00000 72 -10.0327 2.00000 73 -9.9586 2.00000 74 -9.9314 2.00000 75 -9.9052 2.00000 76 -9.8905 2.00000 77 -9.8177 2.00000 78 -9.7284 2.00000 79 -9.6644 2.00000 80 -9.5910 2.00000 81 -9.5361 2.00000 82 -9.5195 2.00000 83 -9.3898 2.00000 84 -9.3212 2.00000 85 -9.0076 2.00000 86 -9.0031 2.00000 87 -8.6801 2.00000 88 -8.5372 2.00000 89 -8.4823 2.00000 90 -8.4263 2.00000 91 -8.3816 2.00000 92 -8.3118 2.00000 93 -8.1991 2.00000 94 -8.1554 2.00000 95 -8.1186 2.00000 96 -8.0558 2.00000 97 -8.0034 2.00000 98 -7.9678 2.00000 99 -7.9385 2.00000 100 -7.8915 2.00000 101 -7.8079 2.00000 102 -7.7779 2.00000 103 -7.6918 2.00000 104 -7.6878 2.00000 105 -7.6532 2.00000 106 -7.6350 2.00000 107 -7.5685 2.00000 108 -7.5587 2.00000 109 -7.5276 2.00000 110 -7.5128 2.00000 111 -7.4660 2.00000 112 -7.4417 2.00000 113 -7.4043 2.00000 114 -7.3901 2.00000 115 -7.0920 2.00000 116 -7.0303 2.00000 117 -6.8752 2.00000 118 -6.7838 2.00000 119 -6.6826 2.00000 120 -6.6532 2.00000 121 -6.6288 2.00000 122 -6.5537 2.00000 123 -6.4182 2.00000 124 -6.2625 2.00000 125 -6.1842 2.00000 126 -6.1676 2.00000 127 -6.1301 2.00000 128 -6.1020 2.00000 129 -5.9294 2.00000 130 -5.9116 2.00000 131 -5.8829 2.00000 132 -5.8818 2.00000 133 -5.5831 2.00000 134 -5.4620 2.00000 135 -5.2175 2.00000 136 -5.2131 2.00000 137 -4.9521 2.00000 138 -4.9241 2.00000 139 -4.8123 2.00000 140 -4.8118 2.00000 141 -4.4956 2.00000 142 -4.4506 2.00000 143 -4.3505 2.00000 144 -4.2938 2.00000 145 -4.2074 2.00000 146 -4.1980 2.00000 147 -3.9225 2.00000 148 -3.8982 2.00000 149 -3.7938 2.00000 150 -3.7485 2.00000 151 -3.7194 2.00000 152 -3.6837 2.00000 153 -3.4002 2.00000 154 -3.3895 2.00000 155 -2.4664 2.00000 156 -2.4058 2.00000 157 -2.1775 2.00000 158 -2.1271 2.00000 159 -1.9166 1.94271 160 -1.9123 1.92479 161 -1.1805 0.00000 162 -1.1617 0.00000 163 -0.1975 0.00000 164 -0.0098 0.00000 165 0.7884 0.00000 166 0.9536 0.00000 167 1.2732 0.00000 168 1.6520 0.00000 169 1.7288 0.00000 170 1.7930 0.00000 171 1.9893 0.00000 172 2.0281 0.00000 173 2.4718 0.00000 174 2.5604 0.00000 175 2.5775 0.00000 176 2.7620 0.00000 177 2.8047 0.00000 178 2.8418 0.00000 179 2.9614 0.00000 180 2.9990 0.00000 181 3.1911 0.00000 182 3.2512 0.00000 183 3.2599 0.00000 184 3.3321 0.00000 185 3.3766 0.00000 186 3.4054 0.00000 187 3.5623 0.00000 188 3.6078 0.00000 189 3.6700 0.00000 190 3.7560 0.00000 191 3.8642 0.00000 192 3.8838 0.00000 193 4.0186 0.00000 194 4.1734 0.00000 195 4.2663 0.00000 196 4.3211 0.00000 197 4.4162 0.00000 198 4.4934 0.00000 199 4.5163 0.00000 200 4.5225 0.00000 201 4.7193 0.00000 202 4.7831 0.00000 203 4.8158 0.00000 204 4.9036 0.00000 205 4.9502 0.00000 206 5.0165 0.00000 207 5.0502 0.00000 208 5.0964 0.00000 209 5.2463 0.00000 210 5.2473 0.00000 211 5.3033 0.00000 212 5.4279 0.00000 213 5.4811 0.00000 214 5.4831 0.00000 215 5.5568 0.00000 216 5.5842 0.00000 217 5.6521 0.00000 218 5.6597 0.00000 219 5.7135 0.00000 220 5.7769 0.00000 221 5.7977 0.00000 222 5.9023 0.00000 223 5.9222 0.00000 224 5.9822 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.007 -0.004 9.682 30.953 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.920 0.001 -0.000 10.353 0.001 -0.001 0.002 0.012 0.001 6.921 0.001 0.001 10.354 0.001 -0.002 -0.007 -0.000 0.001 6.920 -0.001 0.001 10.352 0.000 0.001 10.353 0.001 -0.001 14.570 0.001 -0.002 0.007 0.026 0.001 10.354 0.001 0.001 14.572 0.002 -0.004 -0.015 -0.001 0.001 10.352 -0.002 0.002 14.568 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.906 -0.042 -0.002 -0.044 0.022 -0.000 0.006 -0.004 0.010 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.098 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.022 -0.001 0.005 -0.007 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.006 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.010 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289386 Edisp (eV): -5.20833 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78506.30289 78582.05320-85139.58210 -255.31503 591.53511 97.84091 Hartree 83292.72740 83516.18843-77579.08685 -100.12294 270.93042 76.98193 E(xc) -1469.76261 -1470.60970 -1472.64011 -0.91050 1.64250 0.14802 Local ************************158386.08365 316.66312 -781.50708 -175.62672 n-local -843.93729 -837.88107 -852.00330 -1.73846 2.73173 0.94554 augment 205.71221 212.17248 217.90219 2.46600 -5.30058 0.15988 Kinetic 6049.28389 6127.99119 6229.73252 38.71743 -78.71308 0.26890 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70138 -6.78326 -5.77057 0.02567 0.18062 -0.03510 ------------------------------------------------------------------------------------- Total 2.50895 -3.11421 -2.62591 -0.21471 1.49964 0.68337 in kB 2.16573 -2.68820 -2.26669 -0.18534 1.29449 0.58989 external pressure = -0.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.381E+01 -.304E+01 0.147E+03 -.301E+01 0.298E+01 -.148E+03 -.804E+00 0.363E-01 0.150E+01 -.165E-03 0.230E-03 0.218E-02 0.381E+01 -.304E+01 0.147E+03 -.301E+01 0.298E+01 -.148E+03 -.804E+00 0.363E-01 0.150E+01 -.109E-03 -.125E-03 0.214E-02 0.355E+01 -.273E+01 -.281E+03 -.365E+01 0.211E+01 0.279E+03 0.563E-01 0.590E+00 0.125E+01 0.186E-03 -.257E-03 0.196E-02 0.355E+01 -.273E+01 -.281E+03 -.365E+01 0.211E+01 0.279E+03 0.563E-01 0.590E+00 0.125E+01 0.186E-03 -.264E-03 0.195E-02 -.195E+01 -.110E+02 -.282E+03 0.134E+01 0.128E+02 0.277E+03 0.628E+00 -.172E+01 0.521E+01 0.682E-03 -.110E-03 0.444E-02 0.288E+01 0.609E+01 0.990E+03 -.450E+01 -.862E+01 -.996E+03 0.155E+01 0.264E+01 0.636E+01 -.276E-03 -.224E-02 0.142E-02 -.195E+01 -.110E+02 -.282E+03 0.134E+01 0.128E+02 0.277E+03 0.628E+00 -.172E+01 0.521E+01 0.675E-03 -.165E-03 0.436E-02 0.288E+01 0.609E+01 0.990E+03 -.450E+01 -.862E+01 -.996E+03 0.155E+01 0.264E+01 0.636E+01 -.296E-03 -.271E-02 0.271E-02 -.186E+03 0.108E+03 -.194E+03 0.222E+03 -.130E+03 0.185E+03 -.357E+02 0.211E+02 0.898E+01 -.113E-02 0.205E-02 0.723E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.296E+02 0.142E+02 -.109E-02 -.801E-03 0.575E-04 -.186E+03 0.108E+03 -.194E+03 0.222E+03 -.130E+03 0.185E+03 -.357E+02 0.211E+02 0.898E+01 -.113E-02 0.206E-02 0.733E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.296E+02 0.142E+02 -.382E-03 -.220E-02 -.231E-03 -.299E+02 -.972E+02 -.829E+03 0.330E+02 0.110E+03 0.861E+03 -.314E+01 -.124E+02 -.322E+02 -.136E-02 0.211E-02 0.700E-02 -.393E-02 0.219E+03 0.127E+04 -.300E+00 -.258E+03 -.131E+04 0.331E+00 0.388E+02 0.376E+02 0.128E-03 0.254E-02 -.114E-02 -.299E+02 -.972E+02 -.829E+03 0.330E+02 0.110E+03 0.861E+03 -.314E+01 -.124E+02 -.322E+02 -.136E-02 0.208E-02 0.698E-02 -.397E-02 0.219E+03 0.127E+04 -.300E+00 -.258E+03 -.131E+04 0.331E+00 0.388E+02 0.376E+02 0.165E-03 0.457E-03 -.178E-02 0.248E+01 -.190E+03 0.783E+02 -.338E+01 0.227E+03 -.112E+03 0.882E+00 -.372E+02 0.337E+02 -.328E-02 -.169E-02 0.185E-02 0.561E+02 0.116E+03 0.499E+03 -.621E+02 -.130E+03 -.469E+03 0.601E+01 0.143E+02 -.300E+02 0.163E-03 0.125E-02 0.390E-02 0.248E+01 -.190E+03 0.783E+02 -.338E+01 0.227E+03 -.112E+03 0.882E+00 -.372E+02 0.337E+02 -.330E-02 -.187E-02 0.179E-02 0.561E+02 0.116E+03 0.499E+03 -.621E+02 -.130E+03 -.469E+03 0.601E+01 0.143E+02 -.300E+02 -.133E-03 -.198E-03 0.586E-02 0.176E+03 0.143E+03 -.247E+03 -.209E+03 -.170E+03 0.242E+03 0.327E+02 0.270E+02 0.490E+01 -.122E-02 -.318E-02 0.871E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.181E+02 0.644E+01 -.322E-03 -.496E-03 -.142E-02 0.176E+03 0.143E+03 -.247E+03 -.209E+03 -.170E+03 0.242E+03 0.327E+02 0.270E+02 0.490E+01 -.123E-02 -.318E-02 0.860E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.181E+02 0.644E+01 0.763E-03 0.280E-03 -.954E-03 -.235E+02 -.238E+02 0.237E+03 0.167E+02 0.254E+02 -.277E+03 0.682E+01 -.162E+01 0.396E+02 -.294E-02 0.541E-02 0.664E-02 0.295E+02 0.359E+02 0.573E+03 -.231E+02 -.461E+02 -.547E+03 -.655E+01 0.102E+02 -.266E+02 0.235E-02 -.235E-02 0.612E-02 -.235E+02 -.238E+02 0.237E+03 0.167E+02 0.254E+02 -.277E+03 0.682E+01 -.162E+01 0.396E+02 -.301E-02 0.496E-02 0.682E-02 0.295E+02 0.359E+02 0.573E+03 -.231E+02 -.461E+02 -.547E+03 -.655E+01 0.102E+02 -.266E+02 0.308E-02 -.393E-02 0.578E-02 -.290E+02 0.351E+02 0.614E+02 0.663E+02 -.537E+02 -.484E+02 -.372E+02 0.186E+02 -.130E+02 -.820E-02 -.131E-02 0.456E-02 0.521E+02 -.593E+02 0.792E+03 -.788E+02 0.715E+02 -.786E+03 0.268E+02 -.122E+02 -.614E+01 -.182E-03 -.262E-02 0.289E-02 -.290E+02 0.351E+02 0.614E+02 0.663E+02 -.537E+02 -.484E+02 -.372E+02 0.186E+02 -.130E+02 -.820E-02 -.930E-03 0.453E-02 0.521E+02 -.593E+02 0.792E+03 -.788E+02 0.715E+02 -.786E+03 0.268E+02 -.122E+02 -.614E+01 0.444E-03 -.314E-03 0.270E-02 0.402E+02 -.214E+02 0.195E+03 -.597E+02 0.383E+02 -.167E+03 0.195E+02 -.169E+02 -.278E+02 -.184E-02 -.162E-02 0.915E-02 -.491E+02 -.967E+01 0.492E+03 0.337E+02 -.575E+01 -.468E+03 0.154E+02 0.154E+02 -.244E+02 0.743E-03 0.891E-03 0.885E-02 0.402E+02 -.214E+02 0.195E+03 -.597E+02 0.383E+02 -.167E+03 0.195E+02 -.169E+02 -.278E+02 -.184E-02 -.184E-02 0.822E-02 -.491E+02 -.967E+01 0.492E+03 0.337E+02 -.575E+01 -.468E+03 0.154E+02 0.154E+02 -.244E+02 0.121E-02 0.612E-03 0.964E-02 0.551E+01 -.108E+01 -.742E+03 -.226E+02 0.292E+01 0.769E+03 0.172E+02 -.175E+01 -.268E+02 0.294E-03 -.301E-02 0.883E-02 0.114E+02 0.322E+01 -.108E+04 -.277E+02 0.160E+02 0.110E+04 0.163E+02 -.192E+02 -.278E+02 0.294E-02 0.199E-02 0.382E-02 0.551E+01 -.108E+01 -.742E+03 -.226E+02 0.292E+01 0.769E+03 0.172E+02 -.175E+01 -.268E+02 0.296E-03 -.304E-02 0.885E-02 0.114E+02 0.322E+01 -.108E+04 -.277E+02 0.160E+02 0.110E+04 0.163E+02 -.192E+02 -.278E+02 0.294E-02 0.199E-02 0.380E-02 0.671E+01 -.291E+00 -.808E+03 0.718E+01 0.230E+01 0.837E+03 -.139E+02 -.193E+01 -.285E+02 0.656E-02 0.205E-02 0.453E-02 -.309E+02 0.150E+02 -.105E+04 0.678E+02 -.646E+01 0.106E+04 -.369E+02 -.848E+01 -.494E+01 0.141E-02 -.512E-03 -.180E-04 0.671E+01 -.291E+00 -.808E+03 0.718E+01 0.230E+01 0.837E+03 -.139E+02 -.193E+01 -.285E+02 0.656E-02 0.208E-02 0.452E-02 -.309E+02 0.150E+02 -.105E+04 0.678E+02 -.646E+01 0.106E+04 -.369E+02 -.848E+01 -.494E+01 0.140E-02 -.510E-03 0.135E-05 -.101E+02 -.436E+02 -.109E+04 0.209E+02 0.569E+02 0.105E+04 -.108E+02 -.134E+02 0.380E+02 0.753E-02 -.203E-02 0.512E-02 0.825E+01 0.144E+01 -.438E+03 -.868E+01 0.533E+01 0.466E+03 0.468E+00 -.683E+01 -.283E+02 -.156E-02 0.662E-02 0.600E-02 -.101E+02 -.436E+02 -.109E+04 0.209E+02 0.569E+02 0.105E+04 -.108E+02 -.134E+02 0.380E+02 0.753E-02 -.203E-02 0.512E-02 0.825E+01 0.144E+01 -.438E+03 -.868E+01 0.533E+01 0.466E+03 0.468E+00 -.683E+01 -.283E+02 -.157E-02 0.665E-02 0.606E-02 0.131E+02 -.464E+02 -.277E+02 -.155E+02 0.519E+02 0.334E+02 0.241E+01 -.553E+01 -.566E+01 -.948E-04 0.161E-03 0.770E-03 0.365E+01 0.175E+02 0.171E+03 -.183E+01 -.206E+02 -.176E+03 -.184E+01 0.308E+01 0.485E+01 -.321E-03 0.221E-03 0.937E-03 0.131E+02 -.464E+02 -.277E+02 -.155E+02 0.519E+02 0.334E+02 0.241E+01 -.553E+01 -.566E+01 -.983E-04 0.129E-03 0.807E-03 0.365E+01 0.175E+02 0.171E+03 -.183E+01 -.206E+02 -.176E+03 -.184E+01 0.308E+01 0.485E+01 -.465E-04 -.152E-03 0.728E-03 -.439E+02 0.350E+02 -.250E+01 0.491E+02 -.400E+02 0.600E+01 -.527E+01 0.509E+01 -.351E+01 0.293E-03 -.108E-03 0.122E-02 0.369E+02 -.207E+02 0.126E+03 -.417E+02 0.254E+02 -.128E+03 0.480E+01 -.481E+01 0.186E+01 -.441E-03 0.448E-03 0.687E-03 -.439E+02 0.350E+02 -.250E+01 0.491E+02 -.400E+02 0.600E+01 -.527E+01 0.509E+01 -.351E+01 0.280E-03 -.173E-03 0.123E-02 0.369E+02 -.207E+02 0.126E+03 -.417E+02 0.254E+02 -.128E+03 0.480E+01 -.481E+01 0.186E+01 -.380E-03 0.144E-03 0.818E-03 0.599E+02 0.355E+02 0.599E+02 -.664E+02 -.394E+02 -.638E+02 0.639E+01 0.385E+01 0.376E+01 0.227E-03 0.348E-03 0.139E-02 -.380E+02 -.209E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.804E+00 0.361E-03 -.476E-04 0.719E-03 0.599E+02 0.355E+02 0.599E+02 -.664E+02 -.394E+02 -.638E+02 0.639E+01 0.385E+01 0.376E+01 0.215E-03 0.426E-03 0.139E-02 -.380E+02 -.209E+02 0.116E+03 0.445E+02 0.243E+02 -.115E+03 -.642E+01 -.345E+01 -.804E+00 0.506E-03 0.277E-03 0.552E-03 0.269E+02 -.642E+02 -.187E+01 -.294E+02 0.720E+02 0.348E+01 0.242E+01 -.780E+01 -.158E+01 -.204E-03 -.449E-03 0.750E-03 -.132E+02 0.282E+02 0.192E+03 0.142E+02 -.343E+02 -.197E+03 -.964E+00 0.604E+01 0.442E+01 0.448E-04 -.632E-04 0.197E-03 0.269E+02 -.642E+02 -.187E+01 -.294E+02 0.720E+02 0.348E+01 0.242E+01 -.780E+01 -.158E+01 -.209E-03 -.404E-03 0.712E-03 -.132E+02 0.282E+02 0.192E+03 0.142E+02 -.343E+02 -.197E+03 -.964E+00 0.604E+01 0.442E+01 0.211E-03 0.499E-03 0.220E-03 -.669E+02 -.341E+01 0.633E+02 0.744E+02 0.285E+01 -.652E+02 -.755E+01 0.530E+00 0.200E+01 0.406E-04 -.194E-03 0.131E-02 -.318E+01 -.239E+01 0.156E+03 0.487E+00 0.285E+01 -.161E+03 0.274E+01 -.436E+00 0.444E+01 0.514E-04 0.489E-04 0.839E-03 -.669E+02 -.341E+01 0.633E+02 0.744E+02 0.285E+01 -.652E+02 -.755E+01 0.530E+00 0.200E+01 0.498E-05 -.239E-03 0.114E-02 -.318E+01 -.239E+01 0.156E+03 0.487E+00 0.285E+01 -.161E+03 0.274E+01 -.436E+00 0.444E+01 0.278E-03 0.294E-05 0.111E-02 0.318E+02 0.366E+02 0.816E+02 -.345E+02 -.413E+02 -.857E+02 0.265E+01 0.468E+01 0.398E+01 -.403E-04 -.306E-03 0.120E-02 -.606E+02 -.406E+02 0.106E+03 0.673E+02 0.449E+02 -.107E+03 -.672E+01 -.431E+01 0.123E+01 -.894E-04 -.330E-04 0.109E-02 0.318E+02 0.366E+02 0.816E+02 -.345E+02 -.413E+02 -.857E+02 0.265E+01 0.468E+01 0.398E+01 -.181E-04 -.272E-03 0.972E-03 -.606E+02 -.406E+02 0.106E+03 0.673E+02 0.449E+02 -.107E+03 -.672E+01 -.431E+01 0.123E+01 -.710E-04 -.235E-06 0.120E-02 0.417E+01 -.160E+02 -.462E+02 -.538E+01 0.198E+02 0.411E+02 0.123E+01 -.389E+01 0.510E+01 -.256E-03 0.451E-03 0.385E-03 0.164E+02 0.667E+02 -.153E+03 -.173E+02 -.742E+02 0.151E+03 0.866E+00 0.749E+01 0.196E+01 0.218E-03 0.665E-03 0.101E-02 0.417E+01 -.160E+02 -.462E+02 -.538E+01 0.198E+02 0.411E+02 0.123E+01 -.389E+01 0.510E+01 -.256E-03 0.444E-03 0.392E-03 0.164E+02 0.667E+02 -.153E+03 -.173E+02 -.742E+02 0.151E+03 0.866E+00 0.749E+01 0.196E+01 0.218E-03 0.665E-03 0.101E-02 -.499E+02 0.156E+02 -.954E+02 0.560E+02 -.195E+02 0.937E+02 -.612E+01 0.393E+01 0.173E+01 0.263E-03 -.536E-03 0.913E-03 -.488E+02 -.149E+02 -.140E+03 0.547E+02 0.169E+02 0.136E+03 -.585E+01 -.203E+01 0.369E+01 -.384E-03 -.181E-03 0.111E-02 -.499E+02 0.156E+02 -.954E+02 0.560E+02 -.195E+02 0.937E+02 -.612E+01 0.393E+01 0.173E+01 0.262E-03 -.542E-03 0.914E-03 -.488E+02 -.149E+02 -.140E+03 0.547E+02 0.169E+02 0.136E+03 -.585E+01 -.203E+01 0.369E+01 -.384E-03 -.182E-03 0.110E-02 0.411E+02 0.187E+02 -.113E+03 -.465E+02 -.227E+02 0.111E+03 0.544E+01 0.397E+01 0.145E+01 -.245E-03 -.396E-03 0.681E-03 0.693E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.703E+01 -.262E+01 -.372E+01 0.175E-03 -.187E-03 0.490E-03 0.411E+02 0.187E+02 -.113E+03 -.465E+02 -.227E+02 0.111E+03 0.544E+01 0.397E+01 0.145E+01 -.245E-03 -.390E-03 0.681E-03 0.693E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.703E+01 -.262E+01 -.372E+01 0.175E-03 -.186E-03 0.492E-03 -.341E+01 -.198E+02 -.493E+02 0.454E+01 0.239E+02 0.437E+02 -.113E+01 -.415E+01 0.564E+01 0.301E-03 0.324E-03 0.669E-03 0.861E+01 0.478E+02 -.128E+03 -.105E+02 -.536E+02 0.124E+03 0.190E+01 0.581E+01 0.408E+01 0.218E-03 0.679E-03 0.115E-02 -.341E+01 -.198E+02 -.493E+02 0.454E+01 0.239E+02 0.437E+02 -.113E+01 -.415E+01 0.564E+01 0.301E-03 0.330E-03 0.662E-03 0.861E+01 0.478E+02 -.128E+03 -.105E+02 -.536E+02 0.124E+03 0.190E+01 0.581E+01 0.408E+01 0.218E-03 0.678E-03 0.115E-02 0.709E+02 -.253E+02 -.225E+03 -.779E+02 0.276E+02 0.229E+03 0.699E+01 -.231E+01 -.403E+01 0.104E-03 -.852E-04 0.763E-03 0.381E+02 0.238E+01 -.180E+01 -.445E+02 -.293E+01 -.306E+01 0.640E+01 0.545E+00 0.484E+01 -.258E-03 0.219E-03 0.623E-03 0.709E+02 -.253E+02 -.225E+03 -.779E+02 0.276E+02 0.229E+03 0.699E+01 -.231E+01 -.403E+01 0.104E-03 -.847E-04 0.763E-03 0.381E+02 0.238E+01 -.180E+01 -.445E+02 -.293E+01 -.306E+01 0.640E+01 0.545E+00 0.484E+01 -.260E-03 0.227E-03 0.638E-03 -.514E+02 0.379E+02 -.237E+03 0.564E+02 -.422E+02 0.242E+03 -.505E+01 0.427E+01 -.511E+01 0.278E-04 0.142E-03 0.709E-04 -.329E+02 0.171E+02 -.131E+02 0.392E+02 -.193E+02 0.935E+01 -.631E+01 0.217E+01 0.374E+01 0.365E-03 0.137E-03 0.658E-03 -.514E+02 0.379E+02 -.237E+03 0.564E+02 -.422E+02 0.242E+03 -.505E+01 0.427E+01 -.511E+01 0.279E-04 0.142E-03 0.708E-04 -.329E+02 0.171E+02 -.131E+02 0.392E+02 -.193E+02 0.935E+01 -.631E+01 0.217E+01 0.374E+01 0.365E-03 0.132E-03 0.641E-03 ----------------------------------------------------------------------------------------------- 0.131E+02 0.449E+02 0.882E+02 0.519E-12 0.352E-12 0.398E-11 -.131E+02 -.449E+02 -.885E+02 0.365E-02 0.354E-02 0.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09527 -0.10487 15.10534 0.016287 -0.025197 0.005045 3.50996 4.84542 15.10534 0.016287 -0.025197 0.005045 6.87081 9.10783 21.21594 -0.051155 -0.045505 -0.033814 3.26558 4.15754 21.21594 -0.051155 -0.045505 -0.033814 3.13314 8.11575 18.87738 0.031854 0.033533 0.001095 3.86719 1.66154 12.58174 -0.076945 0.111816 0.172113 6.73837 3.16546 18.87738 0.031854 0.033533 0.001095 0.26195 6.61184 12.58174 -0.076945 0.111816 0.172113 0.77176 2.35540 18.70774 -0.010758 -0.005504 -0.026901 6.42777 7.64311 12.39213 0.051037 -0.021860 -0.024320 4.37700 7.30569 18.70774 -0.010758 -0.005504 -0.026901 2.82253 2.69281 12.39213 0.051037 -0.021860 -0.024320 3.18842 8.74366 20.29476 -0.004766 0.019559 -0.004581 3.85764 0.61260 11.59815 0.023525 -0.134918 -0.158505 6.79366 3.79337 20.29476 -0.004766 0.019559 -0.004581 0.25240 5.56290 11.59815 0.023525 -0.134918 -0.158505 3.04646 9.18470 17.90717 -0.026215 -0.059802 0.009534 3.62601 1.02329 13.99725 0.010954 -0.008467 -0.021489 6.65170 4.23440 17.90717 -0.026215 -0.059802 0.009534 0.02077 5.97358 13.99725 0.010954 -0.008467 -0.021489 1.96561 7.18682 18.87272 0.029539 0.041230 -0.028130 5.21650 2.34379 12.69252 -0.010977 -0.025122 0.008028 5.57085 2.23653 18.87272 0.029539 0.041230 -0.028130 1.61126 7.29409 12.69252 -0.010977 -0.025122 0.008028 1.35698 0.77383 16.34901 0.022539 -0.044747 0.076162 5.40514 8.94273 14.32567 -0.098900 0.028679 -0.040096 4.96222 5.72413 16.34901 0.022539 -0.044747 0.076162 1.79991 3.99243 14.32567 -0.098900 0.028679 -0.040096 2.17349 4.92054 16.90580 0.062191 0.042595 -0.007941 4.84259 4.79856 13.64600 0.016515 0.010043 0.029908 5.77872 -0.02976 16.90580 0.062191 0.042595 -0.007941 1.23736 9.74886 13.64600 0.016515 0.010043 0.029908 0.54121 7.83574 15.78600 0.075459 0.062446 0.025722 6.62853 1.93081 14.74553 -0.047734 0.021668 -0.121816 4.14645 2.88544 15.78600 0.075459 0.062446 0.025722 3.02330 6.88110 14.74553 -0.047734 0.021668 -0.121816 1.12837 0.59845 20.56967 0.013564 0.065833 -0.005630 1.25926 7.91546 21.90946 -0.023279 0.038695 0.030716 4.73360 5.54874 20.56967 0.013564 0.065833 -0.005630 4.86449 2.96516 21.90946 -0.023279 0.038695 0.030716 1.62540 5.37340 20.78849 0.031763 0.071604 -0.067524 1.96838 2.71647 22.09938 0.004235 0.027135 0.014671 5.23063 0.42311 20.78849 0.031763 0.071604 -0.067524 5.57361 7.66676 22.09938 0.004235 0.027135 0.014671 3.37897 5.14118 23.11196 0.049047 -0.031469 0.026524 3.20159 3.19078 19.48043 0.031702 -0.036992 -0.102313 6.98421 0.19088 23.11196 0.049047 -0.031469 0.026524 6.80683 8.14108 19.48043 0.031702 -0.036992 -0.102313 1.08034 1.41145 17.03339 -0.001139 -0.001224 0.006250 5.72786 8.42109 13.49154 -0.013412 0.015113 0.028567 4.68557 6.36174 17.03339 -0.001139 -0.001224 0.006250 2.12263 3.47080 13.49154 -0.013412 0.015113 0.028567 1.98579 0.16825 16.79645 -0.052430 0.056540 -0.036798 4.72565 9.63563 14.04700 0.028665 -0.061476 0.030325 5.59103 5.11855 16.79645 -0.052430 0.056540 -0.036798 1.12041 4.68533 14.04700 0.028665 -0.061476 0.030325 1.41247 4.49201 16.46884 -0.063539 -0.062320 -0.040568 5.72498 5.25525 13.75235 0.005902 -0.006572 -0.003310 5.01770 9.44230 16.46884 -0.063539 -0.062320 -0.040568 2.11975 0.30496 13.75235 0.005902 -0.006572 -0.003310 1.87007 5.83210 17.08075 -0.050239 0.042386 -0.008694 4.98549 3.99496 13.07498 -0.003603 -0.003142 0.012590 5.47530 0.88180 17.08075 -0.050239 0.042386 -0.008694 1.38026 8.94525 13.07498 -0.003603 -0.003142 0.012590 1.49438 7.76611 15.52697 -0.022853 -0.004901 0.052791 6.07455 2.03640 13.85022 0.038966 0.013191 0.082438 5.09961 2.81581 15.52697 -0.022853 -0.004901 0.052791 2.46932 6.98670 13.85022 0.038966 0.013191 0.082438 0.15740 7.12299 15.16429 0.003596 -0.024183 -0.032555 0.23427 2.45600 14.58759 -0.013841 -0.009259 0.004342 3.76263 2.17270 15.16429 0.003596 -0.024183 -0.032555 3.83950 7.40630 14.58759 -0.013841 -0.009259 0.004342 0.94309 1.20635 19.76903 0.013694 -0.045465 0.033981 1.15661 6.96578 21.64704 -0.005392 0.007766 0.096437 4.54832 6.15664 19.76903 0.013694 -0.045465 0.033981 4.76185 2.01548 21.64704 -0.005392 0.007766 0.096437 1.94274 0.07432 20.32889 0.023237 -0.003024 0.015816 2.06947 8.18780 21.38190 0.023994 -0.015427 -0.023182 5.54798 5.02462 20.32889 0.023237 -0.003024 0.015816 5.67470 3.23751 21.38190 0.023994 -0.015427 -0.023182 0.82785 4.79358 20.55881 0.028544 -0.016259 -0.007730 1.14593 3.01509 22.52201 -0.022966 -0.015319 -0.010515 4.43309 -0.15672 20.55881 0.028544 -0.016259 -0.007730 4.75116 7.96539 22.52201 -0.022966 -0.015319 -0.010515 1.77893 5.96166 19.98206 0.022743 -0.005069 0.004209 1.68804 1.93058 21.54372 0.021471 -0.024662 -0.011460 5.38417 1.01136 19.98206 0.022743 -0.005069 0.004209 5.29328 6.88088 21.54372 0.021471 -0.024662 -0.011460 2.57513 5.39030 23.60016 -0.012212 0.041220 0.027487 2.42329 3.12061 18.88155 0.003048 0.014353 0.010404 6.18037 0.44001 23.60016 -0.012212 0.041220 0.027487 6.02853 8.07090 18.88155 0.003048 0.014353 0.010404 0.34208 -0.30599 23.72988 -0.036477 -0.016295 -0.001142 0.41319 7.85915 18.99084 -0.035238 -0.011223 0.013860 3.94732 4.64430 23.72988 -0.036477 -0.016295 -0.001142 4.01843 2.90886 18.99084 -0.035238 -0.011223 0.013860 ----------------------------------------------------------------------------------- total drift: -0.005019 0.004951 -0.002342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5055381508 eV energy without entropy= -504.4894829515 energy(sigma->0) = -504.49751055 d Force = 0.2768483E-02[-0.125E-03, 0.566E-02] d Energy = 0.2737709E-02 0.308E-04 d Force =-0.1364890E+02[-0.136E+02,-0.137E+02] d Ewald =-0.1364887E+02-0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3602198E-03 (-0.2278378E+00) number of electron 319.9999989 magnetization augmentation part 24.2749138 magnetization free energy = -0.499296848599E+03 energy without entropy= -0.499279691944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4868690E-02 (-0.4390559E-02) number of electron 319.9999989 magnetization augmentation part 24.2944339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 0.7900 free energy = -0.499301717289E+03 energy without entropy= -0.499290361627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3422515E-02 (-0.3890830E-03) number of electron 319.9999989 magnetization augmentation part 24.2447980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7014 1.1846 0.2182 free energy = -0.499305139804E+03 energy without entropy= -0.499283713881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4706710E-02 (-0.1921440E-03) number of electron 319.9999989 magnetization augmentation part 24.2817716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 2.2026 0.9577 0.2051 free energy = -0.499300433093E+03 energy without entropy= -0.499285105987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2769226E-05 (-0.8985678E-04) number of electron 319.9999989 magnetization augmentation part 24.2775132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 2.1774 0.2043 0.8718 0.8718 free energy = -0.499300435863E+03 energy without entropy= -0.499283973644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3101472E-05 (-0.2079733E-04) number of electron 319.9999989 magnetization augmentation part 24.2792098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 2.2006 0.9140 0.9140 0.2041 0.3955 free energy = -0.499300432761E+03 energy without entropy= -0.499284363513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1930897E-05 (-0.2720327E-04) number of electron 319.9999989 magnetization augmentation part 24.2792686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.3473 1.1855 1.1855 0.7715 0.2051 0.2051 free energy = -0.499300430830E+03 energy without entropy= -0.499284383859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8647214E-05 (-0.7508995E-05) number of electron 319.9999989 magnetization augmentation part 24.2792686 magnetization free energy = -0.499300422183E+03 energy without entropy= -0.499284298888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5150 2 -41.5150 3 -44.5073 4 -44.5073 5 -99.8728 6 -96.0201 7 -99.8728 8 -96.0199 9 -79.6266 10 -75.7243 11 -79.6266 12 -75.7246 13 -79.8523 14 -75.3169 15 -79.8523 16 -75.3167 17 -79.2146 18 -76.1480 19 -79.2146 20 -76.1480 21 -79.5828 22 -75.9729 23 -79.5828 24 -75.9727 25 -78.3921 26 -77.0228 27 -78.3921 28 -77.0228 29 -78.7249 30 -76.5070 31 -78.7249 32 -76.5070 33 -77.4316 34 -77.4055 35 -77.4316 36 -77.4054 37 -80.5266 38 -80.5016 39 -80.5266 40 -80.5016 41 -80.5049 42 -80.8344 43 -80.5049 44 -80.8344 45 -81.7829 46 -79.8307 47 -81.7829 48 -79.8307 49 -42.3297 50 -39.5497 51 -42.3297 52 -39.5497 53 -42.0989 54 -40.1203 55 -42.0989 56 -40.1203 57 -42.4462 58 -39.7722 59 -42.4462 60 -39.7722 61 -42.5108 62 -39.7172 63 -42.5108 64 -39.7172 65 -41.1276 66 -39.6068 67 -41.1276 68 -39.6068 69 -40.2095 70 -41.1723 71 -40.2095 72 -41.1723 73 -43.2661 74 -44.0367 75 -43.2661 76 -44.0367 77 -43.8635 78 -43.7052 79 -43.8635 80 -43.7052 81 -43.4903 82 -44.9393 83 -43.4903 84 -44.9393 85 -43.5357 86 -43.8561 87 -43.5357 88 -43.8561 89 -45.6215 90 -43.2408 91 -45.6215 92 -43.2408 93 -45.5077 94 -43.0790 95 -45.5077 96 -43.0790 E-fermi : -1.8444 XC(G=0): -4.3351 alpha+bet : -3.1374 Fermi energy: -1.8443914623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3032 2.00000 2 -28.2866 2.00000 3 -26.4563 2.00000 4 -26.4499 2.00000 5 -25.6061 2.00000 6 -25.5680 2.00000 7 -25.3195 2.00000 8 -25.3156 2.00000 9 -25.2196 2.00000 10 -25.0294 2.00000 11 -24.9106 2.00000 12 -24.9006 2.00000 13 -24.4988 2.00000 14 -24.4943 2.00000 15 -24.4431 2.00000 16 -24.4232 2.00000 17 -24.1582 2.00000 18 -24.1436 2.00000 19 -24.1267 2.00000 20 -24.0993 2.00000 21 -23.9511 2.00000 22 -23.8421 2.00000 23 -23.4649 2.00000 24 -23.4520 2.00000 25 -23.1419 2.00000 26 -23.1275 2.00000 27 -22.1639 2.00000 28 -22.1532 2.00000 29 -21.8304 2.00000 30 -21.8269 2.00000 31 -21.5604 2.00000 32 -21.4693 2.00000 33 -21.1999 2.00000 34 -21.1066 2.00000 35 -20.3486 2.00000 36 -20.3063 2.00000 37 -20.2904 2.00000 38 -20.2540 2.00000 39 -20.1249 2.00000 40 -20.0381 2.00000 41 -14.6258 2.00000 42 -14.3293 2.00000 43 -14.3129 2.00000 44 -14.2127 2.00000 45 -13.6368 2.00000 46 -13.4702 2.00000 47 -13.2958 2.00000 48 -13.2356 2.00000 49 -13.1368 2.00000 50 -12.7961 2.00000 51 -12.7513 2.00000 52 -12.6584 2.00000 53 -12.5188 2.00000 54 -12.5085 2.00000 55 -11.8479 2.00000 56 -11.7050 2.00000 57 -11.5930 2.00000 58 -11.4699 2.00000 59 -11.3804 2.00000 60 -11.3402 2.00000 61 -11.3001 2.00000 62 -11.2834 2.00000 63 -11.1794 2.00000 64 -10.9895 2.00000 65 -10.8386 2.00000 66 -10.8179 2.00000 67 -10.6060 2.00000 68 -10.6019 2.00000 69 -10.4842 2.00000 70 -10.3483 2.00000 71 -10.1903 2.00000 72 -10.0621 2.00000 73 -10.0058 2.00000 74 -9.9561 2.00000 75 -9.9292 2.00000 76 -9.8950 2.00000 77 -9.8640 2.00000 78 -9.7299 2.00000 79 -9.6095 2.00000 80 -9.5994 2.00000 81 -9.5680 2.00000 82 -9.4388 2.00000 83 -9.4326 2.00000 84 -9.3486 2.00000 85 -9.1315 2.00000 86 -8.7025 2.00000 87 -8.6423 2.00000 88 -8.5420 2.00000 89 -8.5319 2.00000 90 -8.3791 2.00000 91 -8.3371 2.00000 92 -8.2938 2.00000 93 -8.2375 2.00000 94 -8.1882 2.00000 95 -8.1434 2.00000 96 -8.1400 2.00000 97 -8.0316 2.00000 98 -8.0122 2.00000 99 -7.9144 2.00000 100 -7.8188 2.00000 101 -7.7883 2.00000 102 -7.7268 2.00000 103 -7.7106 2.00000 104 -7.6758 2.00000 105 -7.6481 2.00000 106 -7.6470 2.00000 107 -7.5989 2.00000 108 -7.5464 2.00000 109 -7.5407 2.00000 110 -7.5312 2.00000 111 -7.5026 2.00000 112 -7.4846 2.00000 113 -7.4566 2.00000 114 -7.2601 2.00000 115 -7.0902 2.00000 116 -6.9526 2.00000 117 -6.7929 2.00000 118 -6.7894 2.00000 119 -6.7006 2.00000 120 -6.6780 2.00000 121 -6.6429 2.00000 122 -6.6119 2.00000 123 -6.4961 2.00000 124 -6.4023 2.00000 125 -6.2682 2.00000 126 -6.1149 2.00000 127 -6.0095 2.00000 128 -6.0046 2.00000 129 -5.9224 2.00000 130 -5.9128 2.00000 131 -5.8886 2.00000 132 -5.8132 2.00000 133 -5.5346 2.00000 134 -5.4696 2.00000 135 -5.2628 2.00000 136 -5.2425 2.00000 137 -4.9678 2.00000 138 -4.9116 2.00000 139 -4.8650 2.00000 140 -4.7088 2.00000 141 -4.5551 2.00000 142 -4.4246 2.00000 143 -4.4043 2.00000 144 -4.3128 2.00000 145 -4.2143 2.00000 146 -4.1709 2.00000 147 -3.9330 2.00000 148 -3.8913 2.00000 149 -3.7829 2.00000 150 -3.7798 2.00000 151 -3.6832 2.00000 152 -3.6813 2.00000 153 -3.4426 2.00000 154 -3.3869 2.00000 155 -2.4937 2.00000 156 -2.4057 2.00000 157 -2.1967 2.00000 158 -2.1131 2.00000 159 -1.9206 1.96893 160 -1.8883 1.78573 161 -1.8411 0.92596 162 -0.7463 0.00000 163 -0.0191 0.00000 164 0.0205 0.00000 165 0.6709 0.00000 166 0.9733 0.00000 167 1.3802 0.00000 168 1.5699 0.00000 169 1.6993 0.00000 170 1.7633 0.00000 171 2.0653 0.00000 172 2.1262 0.00000 173 2.4245 0.00000 174 2.4625 0.00000 175 2.6439 0.00000 176 2.7329 0.00000 177 2.7367 0.00000 178 2.8187 0.00000 179 2.9655 0.00000 180 3.0593 0.00000 181 3.1011 0.00000 182 3.1277 0.00000 183 3.1400 0.00000 184 3.3227 0.00000 185 3.3280 0.00000 186 3.4507 0.00000 187 3.5371 0.00000 188 3.6252 0.00000 189 3.6478 0.00000 190 3.7705 0.00000 191 3.7856 0.00000 192 3.9719 0.00000 193 3.9895 0.00000 194 4.1644 0.00000 195 4.2053 0.00000 196 4.2240 0.00000 197 4.2474 0.00000 198 4.3556 0.00000 199 4.4489 0.00000 200 4.4844 0.00000 201 4.5700 0.00000 202 4.7415 0.00000 203 4.9101 0.00000 204 4.9483 0.00000 205 4.9870 0.00000 206 5.0301 0.00000 207 5.1201 0.00000 208 5.1818 0.00000 209 5.2994 0.00000 210 5.2995 0.00000 211 5.3705 0.00000 212 5.4130 0.00000 213 5.4515 0.00000 214 5.5399 0.00000 215 5.5722 0.00000 216 5.6385 0.00000 217 5.6741 0.00000 218 5.7035 0.00000 219 5.7409 0.00000 220 5.8104 0.00000 221 5.8316 0.00000 222 5.8564 0.00000 223 5.9406 0.00000 224 6.0050 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2970 2.00000 2 -28.2886 2.00000 3 -26.4545 2.00000 4 -26.4513 2.00000 5 -25.5969 2.00000 6 -25.5778 2.00000 7 -25.3244 2.00000 8 -25.3216 2.00000 9 -25.1732 2.00000 10 -25.0755 2.00000 11 -24.9216 2.00000 12 -24.9153 2.00000 13 -24.5409 2.00000 14 -24.5339 2.00000 15 -24.4374 2.00000 16 -24.4275 2.00000 17 -24.1999 2.00000 18 -24.1926 2.00000 19 -24.0308 2.00000 20 -24.0105 2.00000 21 -23.9083 2.00000 22 -23.8416 2.00000 23 -23.4649 2.00000 24 -23.4584 2.00000 25 -23.1372 2.00000 26 -23.1297 2.00000 27 -22.1590 2.00000 28 -22.1532 2.00000 29 -21.8525 2.00000 30 -21.8491 2.00000 31 -21.5197 2.00000 32 -21.4726 2.00000 33 -21.1733 2.00000 34 -21.1299 2.00000 35 -20.3320 2.00000 36 -20.3073 2.00000 37 -20.2947 2.00000 38 -20.2806 2.00000 39 -20.0966 2.00000 40 -20.0533 2.00000 41 -14.6042 2.00000 42 -14.4277 2.00000 43 -14.3235 2.00000 44 -14.3170 2.00000 45 -13.6261 2.00000 46 -13.5297 2.00000 47 -13.2863 2.00000 48 -13.2372 2.00000 49 -12.9758 2.00000 50 -12.9740 2.00000 51 -12.8828 2.00000 52 -12.7440 2.00000 53 -12.4570 2.00000 54 -12.3388 2.00000 55 -11.8166 2.00000 56 -11.7844 2.00000 57 -11.4990 2.00000 58 -11.4578 2.00000 59 -11.3176 2.00000 60 -11.2979 2.00000 61 -11.1860 2.00000 62 -11.1834 2.00000 63 -11.0840 2.00000 64 -10.9625 2.00000 65 -10.8227 2.00000 66 -10.7190 2.00000 67 -10.7082 2.00000 68 -10.6275 2.00000 69 -10.5099 2.00000 70 -10.4271 2.00000 71 -10.1472 2.00000 72 -10.0299 2.00000 73 -9.9594 2.00000 74 -9.9557 2.00000 75 -9.9398 2.00000 76 -9.8701 2.00000 77 -9.7883 2.00000 78 -9.7832 2.00000 79 -9.6827 2.00000 80 -9.6290 2.00000 81 -9.5437 2.00000 82 -9.4597 2.00000 83 -9.4025 2.00000 84 -9.3175 2.00000 85 -9.0948 2.00000 86 -8.8076 2.00000 87 -8.6615 2.00000 88 -8.5629 2.00000 89 -8.5168 2.00000 90 -8.4065 2.00000 91 -8.3472 2.00000 92 -8.3096 2.00000 93 -8.2105 2.00000 94 -8.1844 2.00000 95 -8.0916 2.00000 96 -8.0800 2.00000 97 -7.9977 2.00000 98 -7.9904 2.00000 99 -7.9358 2.00000 100 -7.9179 2.00000 101 -7.8366 2.00000 102 -7.8234 2.00000 103 -7.7701 2.00000 104 -7.7202 2.00000 105 -7.7016 2.00000 106 -7.6183 2.00000 107 -7.6046 2.00000 108 -7.5437 2.00000 109 -7.5328 2.00000 110 -7.5125 2.00000 111 -7.4593 2.00000 112 -7.4588 2.00000 113 -7.4323 2.00000 114 -7.3677 2.00000 115 -7.0135 2.00000 116 -6.9804 2.00000 117 -6.7882 2.00000 118 -6.7806 2.00000 119 -6.6858 2.00000 120 -6.6661 2.00000 121 -6.6542 2.00000 122 -6.6340 2.00000 123 -6.3814 2.00000 124 -6.3772 2.00000 125 -6.2172 2.00000 126 -6.1587 2.00000 127 -6.1217 2.00000 128 -6.0477 2.00000 129 -5.9255 2.00000 130 -5.9200 2.00000 131 -5.8981 2.00000 132 -5.8944 2.00000 133 -5.5660 2.00000 134 -5.5131 2.00000 135 -5.2450 2.00000 136 -5.2284 2.00000 137 -4.9704 2.00000 138 -4.9404 2.00000 139 -4.8604 2.00000 140 -4.7872 2.00000 141 -4.5157 2.00000 142 -4.4619 2.00000 143 -4.3419 2.00000 144 -4.2973 2.00000 145 -4.2254 2.00000 146 -4.2237 2.00000 147 -3.9188 2.00000 148 -3.9111 2.00000 149 -3.7739 2.00000 150 -3.7613 2.00000 151 -3.6984 2.00000 152 -3.6945 2.00000 153 -3.4185 2.00000 154 -3.3891 2.00000 155 -2.4638 2.00000 156 -2.4208 2.00000 157 -2.1719 2.00000 158 -2.1311 2.00000 159 -1.9190 1.96510 160 -1.9028 1.90133 161 -1.4944 0.00000 162 -0.7470 0.00000 163 -0.1559 0.00000 164 0.2410 0.00000 165 0.4836 0.00000 166 0.7384 0.00000 167 1.1973 0.00000 168 1.4785 0.00000 169 1.5436 0.00000 170 1.9443 0.00000 171 2.1171 0.00000 172 2.3074 0.00000 173 2.3818 0.00000 174 2.5567 0.00000 175 2.6215 0.00000 176 2.7055 0.00000 177 2.8248 0.00000 178 2.8587 0.00000 179 3.0640 0.00000 180 3.1122 0.00000 181 3.1714 0.00000 182 3.2635 0.00000 183 3.2910 0.00000 184 3.3229 0.00000 185 3.3698 0.00000 186 3.3922 0.00000 187 3.5062 0.00000 188 3.6752 0.00000 189 3.7699 0.00000 190 3.7782 0.00000 191 3.8569 0.00000 192 3.8871 0.00000 193 4.0220 0.00000 194 4.0980 0.00000 195 4.1324 0.00000 196 4.3052 0.00000 197 4.4441 0.00000 198 4.4674 0.00000 199 4.5174 0.00000 200 4.5863 0.00000 201 4.6270 0.00000 202 4.6860 0.00000 203 4.7562 0.00000 204 4.7896 0.00000 205 4.8222 0.00000 206 4.9952 0.00000 207 5.0277 0.00000 208 5.1530 0.00000 209 5.1654 0.00000 210 5.2414 0.00000 211 5.3678 0.00000 212 5.4048 0.00000 213 5.4273 0.00000 214 5.4890 0.00000 215 5.5550 0.00000 216 5.5731 0.00000 217 5.6825 0.00000 218 5.7218 0.00000 219 5.7833 0.00000 220 5.7869 0.00000 221 5.8961 0.00000 222 5.9171 0.00000 223 5.9723 0.00000 224 6.0702 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2950 2.00000 2 -28.2950 2.00000 3 -26.4531 2.00000 4 -26.4531 2.00000 5 -25.5842 2.00000 6 -25.5842 2.00000 7 -25.3500 2.00000 8 -25.3500 2.00000 9 -25.0750 2.00000 10 -25.0750 2.00000 11 -24.9286 2.00000 12 -24.9286 2.00000 13 -24.4969 2.00000 14 -24.4969 2.00000 15 -24.4333 2.00000 16 -24.4331 2.00000 17 -24.1551 2.00000 18 -24.1551 2.00000 19 -24.1107 2.00000 20 -24.1107 2.00000 21 -23.8903 2.00000 22 -23.8903 2.00000 23 -23.4588 2.00000 24 -23.4588 2.00000 25 -23.1353 2.00000 26 -23.1353 2.00000 27 -22.1589 2.00000 28 -22.1589 2.00000 29 -21.8291 2.00000 30 -21.8290 2.00000 31 -21.5136 2.00000 32 -21.5136 2.00000 33 -21.1574 2.00000 34 -21.1574 2.00000 35 -20.3229 2.00000 36 -20.3227 2.00000 37 -20.2723 2.00000 38 -20.2722 2.00000 39 -20.0824 2.00000 40 -20.0823 2.00000 41 -14.4733 2.00000 42 -14.4733 2.00000 43 -14.3202 2.00000 44 -14.3202 2.00000 45 -13.3860 2.00000 46 -13.3860 2.00000 47 -13.3132 2.00000 48 -13.3132 2.00000 49 -13.0425 2.00000 50 -13.0425 2.00000 51 -12.7206 2.00000 52 -12.7206 2.00000 53 -12.5470 2.00000 54 -12.5470 2.00000 55 -11.6804 2.00000 56 -11.6804 2.00000 57 -11.5336 2.00000 58 -11.5336 2.00000 59 -11.4042 2.00000 60 -11.4042 2.00000 61 -11.2430 2.00000 62 -11.2430 2.00000 63 -11.0963 2.00000 64 -11.0963 2.00000 65 -10.7712 2.00000 66 -10.7711 2.00000 67 -10.6546 2.00000 68 -10.6546 2.00000 69 -10.5608 2.00000 70 -10.5608 2.00000 71 -10.0850 2.00000 72 -10.0850 2.00000 73 -9.9858 2.00000 74 -9.9858 2.00000 75 -9.8725 2.00000 76 -9.8725 2.00000 77 -9.6633 2.00000 78 -9.6633 2.00000 79 -9.6078 2.00000 80 -9.6078 2.00000 81 -9.5875 2.00000 82 -9.5875 2.00000 83 -9.4156 2.00000 84 -9.4156 2.00000 85 -8.9484 2.00000 86 -8.9484 2.00000 87 -8.5979 2.00000 88 -8.5979 2.00000 89 -8.4121 2.00000 90 -8.4121 2.00000 91 -8.3057 2.00000 92 -8.3056 2.00000 93 -8.2497 2.00000 94 -8.2497 2.00000 95 -8.1080 2.00000 96 -8.1079 2.00000 97 -8.0052 2.00000 98 -8.0051 2.00000 99 -7.8712 2.00000 100 -7.8712 2.00000 101 -7.7912 2.00000 102 -7.7912 2.00000 103 -7.6345 2.00000 104 -7.6345 2.00000 105 -7.6110 2.00000 106 -7.6110 2.00000 107 -7.5749 2.00000 108 -7.5748 2.00000 109 -7.5337 2.00000 110 -7.5337 2.00000 111 -7.5211 2.00000 112 -7.5211 2.00000 113 -7.3850 2.00000 114 -7.3850 2.00000 115 -7.0652 2.00000 116 -7.0652 2.00000 117 -6.8489 2.00000 118 -6.8489 2.00000 119 -6.6760 2.00000 120 -6.6760 2.00000 121 -6.6192 2.00000 122 -6.6192 2.00000 123 -6.4144 2.00000 124 -6.4144 2.00000 125 -6.1164 2.00000 126 -6.1164 2.00000 127 -6.0610 2.00000 128 -6.0609 2.00000 129 -5.9222 2.00000 130 -5.9222 2.00000 131 -5.8501 2.00000 132 -5.8501 2.00000 133 -5.4929 2.00000 134 -5.4929 2.00000 135 -5.2611 2.00000 136 -5.2611 2.00000 137 -4.9428 2.00000 138 -4.9428 2.00000 139 -4.7652 2.00000 140 -4.7652 2.00000 141 -4.4808 2.00000 142 -4.4808 2.00000 143 -4.3594 2.00000 144 -4.3594 2.00000 145 -4.2255 2.00000 146 -4.2255 2.00000 147 -3.9120 2.00000 148 -3.9119 2.00000 149 -3.7559 2.00000 150 -3.7557 2.00000 151 -3.7115 2.00000 152 -3.7114 2.00000 153 -3.4099 2.00000 154 -3.4099 2.00000 155 -2.4449 2.00000 156 -2.4448 2.00000 157 -2.1540 2.00000 158 -2.1539 2.00000 159 -1.9079 1.92757 160 -1.9077 1.92681 161 -1.4569 0.00000 162 -1.4569 0.00000 163 0.3484 0.00000 164 0.3484 0.00000 165 0.9764 0.00000 166 0.9764 0.00000 167 1.1921 0.00000 168 1.1921 0.00000 169 1.5764 0.00000 170 1.5764 0.00000 171 1.9270 0.00000 172 1.9270 0.00000 173 2.3982 0.00000 174 2.3982 0.00000 175 2.7713 0.00000 176 2.7713 0.00000 177 2.8911 0.00000 178 2.8911 0.00000 179 3.1228 0.00000 180 3.1228 0.00000 181 3.1563 0.00000 182 3.1563 0.00000 183 3.2454 0.00000 184 3.2454 0.00000 185 3.4224 0.00000 186 3.4224 0.00000 187 3.6131 0.00000 188 3.6131 0.00000 189 3.7055 0.00000 190 3.7055 0.00000 191 3.9139 0.00000 192 3.9139 0.00000 193 4.2078 0.00000 194 4.2078 0.00000 195 4.2633 0.00000 196 4.2633 0.00000 197 4.3468 0.00000 198 4.3468 0.00000 199 4.4681 0.00000 200 4.4681 0.00000 201 4.6487 0.00000 202 4.6488 0.00000 203 4.7820 0.00000 204 4.7820 0.00000 205 4.9150 0.00000 206 4.9150 0.00000 207 5.0072 0.00000 208 5.0072 0.00000 209 5.0536 0.00000 210 5.0536 0.00000 211 5.2927 0.00000 212 5.2928 0.00000 213 5.4712 0.00000 214 5.4713 0.00000 215 5.6188 0.00000 216 5.6188 0.00000 217 5.6646 0.00000 218 5.6647 0.00000 219 5.7386 0.00000 220 5.7387 0.00000 221 5.8593 0.00000 222 5.8593 0.00000 223 5.9056 0.00000 224 5.9056 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2937 2.00000 2 -28.2919 2.00000 3 -26.4535 2.00000 4 -26.4523 2.00000 5 -25.5912 2.00000 6 -25.5743 2.00000 7 -25.3623 2.00000 8 -25.3447 2.00000 9 -25.0762 2.00000 10 -25.0727 2.00000 11 -24.9611 2.00000 12 -24.9159 2.00000 13 -24.5466 2.00000 14 -24.5426 2.00000 15 -24.4329 2.00000 16 -24.4321 2.00000 17 -24.1967 2.00000 18 -24.1958 2.00000 19 -24.0387 2.00000 20 -23.9900 2.00000 21 -23.9121 2.00000 22 -23.8438 2.00000 23 -23.4623 2.00000 24 -23.4607 2.00000 25 -23.1399 2.00000 26 -23.1273 2.00000 27 -22.1581 2.00000 28 -22.1545 2.00000 29 -21.8588 2.00000 30 -21.8462 2.00000 31 -21.5123 2.00000 32 -21.4692 2.00000 33 -21.1868 2.00000 34 -21.1234 2.00000 35 -20.3338 2.00000 36 -20.3108 2.00000 37 -20.2871 2.00000 38 -20.2843 2.00000 39 -20.0945 2.00000 40 -20.0539 2.00000 41 -14.5575 2.00000 42 -14.5096 2.00000 43 -14.3254 2.00000 44 -14.3164 2.00000 45 -13.5217 2.00000 46 -13.4103 2.00000 47 -13.3144 2.00000 48 -13.2863 2.00000 49 -13.0674 2.00000 50 -13.0490 2.00000 51 -12.8538 2.00000 52 -12.7650 2.00000 53 -12.5118 2.00000 54 -12.3296 2.00000 55 -11.7021 2.00000 56 -11.6280 2.00000 57 -11.5372 2.00000 58 -11.5225 2.00000 59 -11.4088 2.00000 60 -11.2570 2.00000 61 -11.2343 2.00000 62 -11.1521 2.00000 63 -11.0119 2.00000 64 -11.0116 2.00000 65 -10.8241 2.00000 66 -10.7464 2.00000 67 -10.7157 2.00000 68 -10.6150 2.00000 69 -10.5501 2.00000 70 -10.4660 2.00000 71 -10.0607 2.00000 72 -10.0265 2.00000 73 -9.9747 2.00000 74 -9.9446 2.00000 75 -9.9095 2.00000 76 -9.8882 2.00000 77 -9.8131 2.00000 78 -9.7242 2.00000 79 -9.6808 2.00000 80 -9.5861 2.00000 81 -9.5487 2.00000 82 -9.5174 2.00000 83 -9.3989 2.00000 84 -9.3253 2.00000 85 -9.0156 2.00000 86 -9.0153 2.00000 87 -8.6760 2.00000 88 -8.5328 2.00000 89 -8.4829 2.00000 90 -8.4282 2.00000 91 -8.3862 2.00000 92 -8.3168 2.00000 93 -8.2055 2.00000 94 -8.1597 2.00000 95 -8.1239 2.00000 96 -8.0625 2.00000 97 -8.0099 2.00000 98 -7.9713 2.00000 99 -7.9401 2.00000 100 -7.8934 2.00000 101 -7.8109 2.00000 102 -7.7790 2.00000 103 -7.6937 2.00000 104 -7.6910 2.00000 105 -7.6561 2.00000 106 -7.6398 2.00000 107 -7.5715 2.00000 108 -7.5657 2.00000 109 -7.5318 2.00000 110 -7.5139 2.00000 111 -7.4678 2.00000 112 -7.4462 2.00000 113 -7.4081 2.00000 114 -7.3959 2.00000 115 -7.1069 2.00000 116 -7.0483 2.00000 117 -6.8849 2.00000 118 -6.7929 2.00000 119 -6.6852 2.00000 120 -6.6545 2.00000 121 -6.6347 2.00000 122 -6.5609 2.00000 123 -6.4284 2.00000 124 -6.2711 2.00000 125 -6.1929 2.00000 126 -6.1713 2.00000 127 -6.1370 2.00000 128 -6.1060 2.00000 129 -5.9371 2.00000 130 -5.9207 2.00000 131 -5.8906 2.00000 132 -5.8904 2.00000 133 -5.5923 2.00000 134 -5.4733 2.00000 135 -5.2300 2.00000 136 -5.2267 2.00000 137 -4.9655 2.00000 138 -4.9383 2.00000 139 -4.8259 2.00000 140 -4.8236 2.00000 141 -4.5087 2.00000 142 -4.4658 2.00000 143 -4.3617 2.00000 144 -4.3049 2.00000 145 -4.2179 2.00000 146 -4.2111 2.00000 147 -3.9249 2.00000 148 -3.8994 2.00000 149 -3.7923 2.00000 150 -3.7493 2.00000 151 -3.7241 2.00000 152 -3.6878 2.00000 153 -3.4049 2.00000 154 -3.3924 2.00000 155 -2.4782 2.00000 156 -2.4162 2.00000 157 -2.1716 2.00000 158 -2.1241 2.00000 159 -1.9115 1.94227 160 -1.9071 1.92379 161 -1.1763 0.00000 162 -1.1560 0.00000 163 -0.1917 0.00000 164 -0.0039 0.00000 165 0.7906 0.00000 166 0.9578 0.00000 167 1.2755 0.00000 168 1.6543 0.00000 169 1.7284 0.00000 170 1.7928 0.00000 171 1.9922 0.00000 172 2.0299 0.00000 173 2.4716 0.00000 174 2.5558 0.00000 175 2.5722 0.00000 176 2.7568 0.00000 177 2.8020 0.00000 178 2.8411 0.00000 179 2.9552 0.00000 180 3.0028 0.00000 181 3.1802 0.00000 182 3.2447 0.00000 183 3.2595 0.00000 184 3.3300 0.00000 185 3.3681 0.00000 186 3.4020 0.00000 187 3.5561 0.00000 188 3.6074 0.00000 189 3.6510 0.00000 190 3.7435 0.00000 191 3.8524 0.00000 192 3.8641 0.00000 193 4.0041 0.00000 194 4.1660 0.00000 195 4.2294 0.00000 196 4.3115 0.00000 197 4.4065 0.00000 198 4.4882 0.00000 199 4.5093 0.00000 200 4.5130 0.00000 201 4.7065 0.00000 202 4.7737 0.00000 203 4.7908 0.00000 204 4.8881 0.00000 205 4.9476 0.00000 206 5.0029 0.00000 207 5.0414 0.00000 208 5.0878 0.00000 209 5.2236 0.00000 210 5.2295 0.00000 211 5.2986 0.00000 212 5.4229 0.00000 213 5.4741 0.00000 214 5.4813 0.00000 215 5.5463 0.00000 216 5.5789 0.00000 217 5.6435 0.00000 218 5.6571 0.00000 219 5.7103 0.00000 220 5.7715 0.00000 221 5.7900 0.00000 222 5.9039 0.00000 223 5.9233 0.00000 224 5.9731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 0.000 0.002 -0.002 0.000 0.007 -0.004 9.682 30.955 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.919 0.001 -0.000 10.352 0.001 -0.001 0.002 0.012 0.001 6.920 0.001 0.001 10.354 0.001 -0.002 -0.007 -0.000 0.001 6.919 -0.001 0.001 10.352 0.000 0.001 10.352 0.001 -0.001 14.570 0.001 -0.002 0.007 0.026 0.001 10.354 0.001 0.001 14.572 0.002 -0.004 -0.015 -0.001 0.001 10.352 -0.002 0.002 14.568 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.905 -0.042 -0.002 -0.044 0.022 -0.000 0.005 -0.004 0.010 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.044 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.022 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.010 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.000 0.020 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289352 Edisp (eV): -5.21064 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78515.00885 78595.32235-85151.12645 -260.84057 583.72533 97.97774 Hartree 83298.97979 83524.63989-77586.03223 -101.72159 268.45110 76.74662 E(xc) -1469.77971 -1470.59549 -1472.65844 -0.92532 1.63327 0.14425 Local ************************158403.92243 322.85810 -772.20311 -175.48891 n-local -843.96519 -837.92987 -852.00507 -1.80695 2.56733 0.97135 augment 205.73649 212.11214 217.94205 2.50674 -5.28686 0.15533 Kinetic 6049.61017 6127.06288 6230.39144 39.49395 -78.19399 0.20247 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70175 -6.77749 -5.76803 0.02628 0.17713 -0.03695 ------------------------------------------------------------------------------------- Total 2.74653 -3.35482 -2.59565 -0.40935 0.87021 0.67191 in kB 2.37081 -2.89589 -2.24057 -0.35336 0.75117 0.58000 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 -.311E+01 0.147E+03 -.297E+01 0.304E+01 -.148E+03 -.797E+00 0.527E-01 0.149E+01 0.628E-05 -.322E-03 0.208E-02 0.377E+01 -.311E+01 0.147E+03 -.297E+01 0.304E+01 -.148E+03 -.797E+00 0.527E-01 0.149E+01 -.119E-03 0.477E-03 0.216E-02 0.361E+01 -.266E+01 -.281E+03 -.371E+01 0.204E+01 0.280E+03 0.582E-01 0.605E+00 0.126E+01 0.179E-03 -.217E-03 -.321E-03 0.361E+01 -.266E+01 -.281E+03 -.371E+01 0.204E+01 0.280E+03 0.582E-01 0.605E+00 0.126E+01 0.178E-03 -.201E-03 -.313E-03 -.201E+01 -.112E+02 -.282E+03 0.141E+01 0.130E+02 0.277E+03 0.607E+00 -.175E+01 0.529E+01 0.514E-03 -.158E-03 -.371E-02 0.286E+01 0.692E+01 0.990E+03 -.447E+01 -.940E+01 -.996E+03 0.161E+01 0.242E+01 0.617E+01 -.796E-03 0.379E-02 0.129E-01 -.201E+01 -.112E+02 -.282E+03 0.141E+01 0.130E+02 0.277E+03 0.607E+00 -.175E+01 0.529E+01 0.537E-03 -.434E-04 -.354E-02 0.286E+01 0.692E+01 0.990E+03 -.447E+01 -.940E+01 -.996E+03 0.161E+01 0.242E+01 0.617E+01 -.592E-03 0.465E-02 0.859E-02 -.186E+03 0.109E+03 -.195E+03 0.222E+03 -.130E+03 0.186E+03 -.357E+02 0.211E+02 0.888E+01 -.144E-02 0.136E-02 -.827E-03 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.143E+02 0.209E-03 -.968E-03 0.951E-02 -.186E+03 0.109E+03 -.195E+03 0.222E+03 -.130E+03 0.186E+03 -.357E+02 0.211E+02 0.888E+01 -.142E-02 0.135E-02 -.104E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.143E+02 -.287E-02 0.342E-02 0.103E-01 -.305E+02 -.979E+02 -.828E+03 0.337E+02 0.110E+03 0.860E+03 -.323E+01 -.124E+02 -.322E+02 -.131E-02 0.156E-02 0.423E-03 -.146E+00 0.218E+03 0.127E+04 -.999E-01 -.257E+03 -.131E+04 0.267E+00 0.386E+02 0.375E+02 0.301E-03 -.698E-02 0.332E-02 -.305E+02 -.979E+02 -.828E+03 0.337E+02 0.110E+03 0.860E+03 -.323E+01 -.124E+02 -.322E+02 -.131E-02 0.163E-02 0.471E-03 -.146E+00 0.218E+03 0.127E+04 -.999E-01 -.257E+03 -.131E+04 0.267E+00 0.386E+02 0.375E+02 0.280E-03 -.139E-02 0.556E-02 0.283E+01 -.190E+03 0.792E+02 -.387E+01 0.227E+03 -.113E+03 0.102E+01 -.372E+02 0.338E+02 -.342E-02 -.325E-02 -.446E-02 0.561E+02 0.116E+03 0.499E+03 -.621E+02 -.131E+03 -.469E+03 0.601E+01 0.144E+02 -.300E+02 0.235E-03 -.261E-02 0.123E-01 0.283E+01 -.190E+03 0.792E+02 -.387E+01 0.227E+03 -.113E+03 0.102E+01 -.372E+02 0.338E+02 -.337E-02 -.286E-02 -.436E-02 0.561E+02 0.116E+03 0.499E+03 -.621E+02 -.131E+03 -.469E+03 0.601E+01 0.144E+02 -.300E+02 0.114E-02 0.696E-03 0.708E-02 0.176E+03 0.143E+03 -.248E+03 -.209E+03 -.170E+03 0.243E+03 0.327E+02 0.270E+02 0.487E+01 0.112E-03 -.157E-02 -.355E-04 -.248E+03 -.907E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.180E+02 0.654E+01 0.377E-02 0.190E-02 0.116E-01 0.176E+03 0.143E+03 -.248E+03 -.209E+03 -.170E+03 0.243E+03 0.327E+02 0.270E+02 0.487E+01 0.146E-03 -.159E-02 0.197E-03 -.248E+03 -.907E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.180E+02 0.654E+01 0.829E-06 -.470E-03 0.101E-01 -.233E+02 -.241E+02 0.237E+03 0.165E+02 0.258E+02 -.277E+03 0.682E+01 -.173E+01 0.396E+02 -.193E-02 0.208E-02 0.313E-02 0.293E+02 0.359E+02 0.574E+03 -.227E+02 -.460E+02 -.547E+03 -.669E+01 0.102E+02 -.265E+02 0.563E-03 -.333E-02 0.788E-02 -.233E+02 -.241E+02 0.237E+03 0.165E+02 0.258E+02 -.277E+03 0.682E+01 -.173E+01 0.396E+02 -.173E-02 0.299E-02 0.273E-02 0.293E+02 0.359E+02 0.574E+03 -.227E+02 -.460E+02 -.547E+03 -.669E+01 0.102E+02 -.265E+02 -.117E-02 0.337E-03 0.856E-02 -.290E+02 0.349E+02 0.614E+02 0.662E+02 -.534E+02 -.483E+02 -.372E+02 0.185E+02 -.132E+02 -.414E-02 0.753E-03 -.165E-02 0.522E+02 -.594E+02 0.792E+03 -.789E+02 0.716E+02 -.786E+03 0.268E+02 -.122E+02 -.600E+01 -.277E-03 0.185E-02 0.101E-01 -.290E+02 0.349E+02 0.614E+02 0.662E+02 -.534E+02 -.483E+02 -.372E+02 0.185E+02 -.132E+02 -.403E-02 -.273E-04 -.161E-02 0.522E+02 -.594E+02 0.792E+03 -.789E+02 0.716E+02 -.786E+03 0.268E+02 -.122E+02 -.600E+01 -.178E-02 -.335E-02 0.104E-01 0.408E+02 -.214E+02 0.195E+03 -.605E+02 0.382E+02 -.167E+03 0.197E+02 -.168E+02 -.278E+02 0.251E-02 0.188E-02 0.559E-02 -.493E+02 -.942E+01 0.492E+03 0.339E+02 -.604E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 0.322E-03 0.111E-02 0.753E-02 0.408E+02 -.214E+02 0.195E+03 -.605E+02 0.382E+02 -.167E+03 0.197E+02 -.168E+02 -.278E+02 0.252E-02 0.250E-02 0.761E-02 -.493E+02 -.942E+01 0.492E+03 0.339E+02 -.604E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.103E-02 0.164E-02 0.538E-02 0.518E+01 -.152E+01 -.743E+03 -.223E+02 0.344E+01 0.769E+03 0.171E+02 -.183E+01 -.268E+02 0.301E-03 -.688E-03 0.154E-02 0.115E+02 0.362E+01 -.108E+04 -.279E+02 0.155E+02 0.110E+04 0.163E+02 -.192E+02 -.277E+02 0.222E-02 0.166E-02 -.838E-03 0.518E+01 -.152E+01 -.743E+03 -.223E+02 0.344E+01 0.769E+03 0.171E+02 -.183E+01 -.268E+02 0.303E-03 -.622E-03 0.152E-02 0.115E+02 0.362E+01 -.108E+04 -.279E+02 0.155E+02 0.110E+04 0.163E+02 -.192E+02 -.277E+02 0.222E-02 0.167E-02 -.804E-03 0.718E+01 0.137E+00 -.808E+03 0.675E+01 0.185E+01 0.837E+03 -.139E+02 -.194E+01 -.285E+02 0.575E-02 0.369E-02 -.280E-02 -.311E+02 0.147E+02 -.105E+04 0.680E+02 -.620E+01 0.106E+04 -.369E+02 -.848E+01 -.493E+01 0.358E-03 0.123E-03 -.411E-02 0.718E+01 0.137E+00 -.808E+03 0.675E+01 0.185E+01 0.837E+03 -.139E+02 -.194E+01 -.285E+02 0.575E-02 0.362E-02 -.277E-02 -.311E+02 0.147E+02 -.105E+04 0.680E+02 -.620E+01 0.106E+04 -.369E+02 -.848E+01 -.493E+01 0.357E-03 0.116E-03 -.414E-02 -.102E+02 -.436E+02 -.109E+04 0.214E+02 0.571E+02 0.105E+04 -.111E+02 -.135E+02 0.379E+02 0.700E-02 -.268E-02 0.137E-02 0.814E+01 0.156E+01 -.437E+03 -.847E+01 0.537E+01 0.465E+03 0.351E+00 -.699E+01 -.282E+02 -.301E-03 0.467E-02 -.341E-02 -.102E+02 -.436E+02 -.109E+04 0.214E+02 0.571E+02 0.105E+04 -.111E+02 -.135E+02 0.379E+02 0.700E-02 -.269E-02 0.137E-02 0.814E+01 0.157E+01 -.437E+03 -.847E+01 0.537E+01 0.465E+03 0.351E+00 -.699E+01 -.282E+02 -.287E-03 0.458E-02 -.355E-02 0.131E+02 -.463E+02 -.277E+02 -.155E+02 0.519E+02 0.334E+02 0.241E+01 -.553E+01 -.566E+01 0.132E-04 -.194E-03 -.506E-03 0.377E+01 0.176E+02 0.172E+03 -.195E+01 -.207E+02 -.176E+03 -.184E+01 0.309E+01 0.487E+01 0.206E-03 -.427E-03 0.160E-02 0.131E+02 -.463E+02 -.277E+02 -.155E+02 0.519E+02 0.334E+02 0.241E+01 -.553E+01 -.566E+01 0.257E-04 -.129E-03 -.582E-03 0.377E+01 0.176E+02 0.172E+03 -.195E+01 -.207E+02 -.176E+03 -.184E+01 0.309E+01 0.487E+01 -.457E-03 0.452E-03 0.205E-02 -.439E+02 0.351E+02 -.244E+01 0.492E+02 -.402E+02 0.597E+01 -.528E+01 0.512E+01 -.352E+01 -.169E-03 -.927E-05 -.578E-04 0.371E+02 -.208E+02 0.126E+03 -.419E+02 0.255E+02 -.128E+03 0.483E+01 -.483E+01 0.186E+01 0.386E-03 -.857E-03 0.194E-02 -.439E+02 0.351E+02 -.244E+01 0.492E+02 -.402E+02 0.597E+01 -.528E+01 0.512E+01 -.352E+01 -.137E-03 0.127E-03 -.790E-04 0.371E+02 -.208E+02 0.126E+03 -.419E+02 0.255E+02 -.128E+03 0.483E+01 -.483E+01 0.186E+01 0.181E-03 -.987E-04 0.157E-02 0.597E+02 0.357E+02 0.600E+02 -.661E+02 -.396E+02 -.637E+02 0.635E+01 0.386E+01 0.376E+01 0.313E-03 0.373E-03 0.303E-03 -.381E+02 -.209E+02 0.116E+03 0.446E+02 0.243E+02 -.115E+03 -.643E+01 -.346E+01 -.798E+00 -.338E-03 0.119E-03 0.148E-02 0.597E+02 0.357E+02 0.600E+02 -.661E+02 -.396E+02 -.637E+02 0.635E+01 0.386E+01 0.376E+01 0.341E-03 0.199E-03 0.295E-03 -.381E+02 -.209E+02 0.116E+03 0.446E+02 0.243E+02 -.115E+03 -.643E+01 -.346E+01 -.798E+00 -.745E-03 -.628E-03 0.188E-02 0.270E+02 -.642E+02 -.128E+01 -.295E+02 0.720E+02 0.283E+01 0.243E+01 -.779E+01 -.152E+01 -.504E-05 -.382E-03 -.527E-03 -.133E+02 0.281E+02 0.192E+03 0.142E+02 -.341E+02 -.196E+03 -.962E+00 0.602E+01 0.437E+01 0.986E-04 0.954E-03 0.196E-02 0.270E+02 -.642E+02 -.128E+01 -.295E+02 0.720E+02 0.283E+01 0.243E+01 -.779E+01 -.152E+01 0.135E-04 -.474E-03 -.443E-03 -.133E+02 0.281E+02 0.192E+03 0.142E+02 -.341E+02 -.196E+03 -.962E+00 0.602E+01 0.437E+01 -.303E-03 -.374E-03 0.190E-02 -.670E+02 -.336E+01 0.632E+02 0.747E+02 0.280E+01 -.652E+02 -.758E+01 0.538E+00 0.201E+01 0.840E-04 -.359E-04 0.770E-03 -.300E+01 -.247E+01 0.156E+03 0.266E+00 0.294E+01 -.161E+03 0.276E+01 -.444E+00 0.448E+01 0.696E-03 0.966E-06 0.237E-02 -.670E+02 -.336E+01 0.632E+02 0.747E+02 0.280E+01 -.652E+02 -.758E+01 0.538E+00 0.201E+01 0.163E-03 0.851E-04 0.115E-02 -.299E+01 -.247E+01 0.156E+03 0.266E+00 0.294E+01 -.161E+03 0.276E+01 -.444E+00 0.448E+01 0.106E-03 0.970E-04 0.168E-02 0.315E+02 0.364E+02 0.816E+02 -.341E+02 -.411E+02 -.855E+02 0.260E+01 0.465E+01 0.395E+01 0.141E-03 0.363E-03 0.122E-02 -.608E+02 -.405E+02 0.106E+03 0.675E+02 0.448E+02 -.107E+03 -.674E+01 -.431E+01 0.122E+01 -.170E-04 0.126E-03 0.143E-02 0.315E+02 0.364E+02 0.816E+02 -.341E+02 -.411E+02 -.855E+02 0.260E+01 0.465E+01 0.395E+01 0.837E-04 0.306E-03 0.175E-02 -.608E+02 -.405E+02 0.106E+03 0.675E+02 0.448E+02 -.107E+03 -.674E+01 -.431E+01 0.122E+01 -.912E-04 0.339E-04 0.118E-02 0.422E+01 -.159E+02 -.460E+02 -.542E+01 0.197E+02 0.409E+02 0.124E+01 -.388E+01 0.511E+01 -.242E-03 0.458E-03 -.716E-03 0.164E+02 0.666E+02 -.153E+03 -.172E+02 -.740E+02 0.151E+03 0.853E+00 0.746E+01 0.195E+01 0.164E-03 0.379E-03 -.251E-05 0.422E+01 -.159E+02 -.460E+02 -.542E+01 0.197E+02 0.409E+02 0.124E+01 -.388E+01 0.511E+01 -.241E-03 0.472E-03 -.730E-03 0.164E+02 0.666E+02 -.153E+03 -.172E+02 -.740E+02 0.151E+03 0.853E+00 0.746E+01 0.195E+01 0.164E-03 0.378E-03 0.451E-05 -.498E+02 0.155E+02 -.957E+02 0.559E+02 -.195E+02 0.940E+02 -.611E+01 0.393E+01 0.171E+01 0.318E-03 -.435E-03 -.195E-03 -.487E+02 -.148E+02 -.140E+03 0.545E+02 0.168E+02 0.136E+03 -.582E+01 -.203E+01 0.367E+01 -.123E-03 -.101E-03 0.272E-04 -.498E+02 0.155E+02 -.957E+02 0.559E+02 -.195E+02 0.940E+02 -.611E+01 0.393E+01 0.171E+01 0.319E-03 -.421E-03 -.197E-03 -.487E+02 -.148E+02 -.140E+03 0.545E+02 0.168E+02 0.136E+03 -.582E+01 -.203E+01 0.367E+01 -.123E-03 -.965E-04 0.339E-04 0.414E+02 0.187E+02 -.113E+03 -.468E+02 -.227E+02 0.111E+03 0.546E+01 0.396E+01 0.145E+01 -.299E-03 -.310E-03 -.390E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.703E+01 -.261E+01 -.372E+01 -.809E-04 -.524E-04 -.307E-03 0.414E+02 0.187E+02 -.113E+03 -.468E+02 -.227E+02 0.111E+03 0.546E+01 0.396E+01 0.145E+01 -.299E-03 -.323E-03 -.389E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.703E+01 -.261E+01 -.372E+01 -.807E-04 -.537E-04 -.310E-03 -.360E+01 -.196E+02 -.495E+02 0.474E+01 0.237E+02 0.438E+02 -.115E+01 -.415E+01 0.563E+01 0.273E-03 0.262E-03 -.407E-03 0.863E+01 0.477E+02 -.128E+03 -.105E+02 -.536E+02 0.124E+03 0.192E+01 0.582E+01 0.409E+01 0.519E-04 0.334E-03 -.679E-04 -.360E+01 -.196E+02 -.495E+02 0.474E+01 0.237E+02 0.438E+02 -.115E+01 -.415E+01 0.563E+01 0.274E-03 0.248E-03 -.394E-03 0.863E+01 0.477E+02 -.128E+03 -.105E+02 -.536E+02 0.124E+03 0.192E+01 0.582E+01 0.409E+01 0.520E-04 0.335E-03 -.746E-04 0.708E+02 -.257E+02 -.225E+03 -.778E+02 0.281E+02 0.229E+03 0.698E+01 -.236E+01 -.399E+01 -.929E-04 -.357E-04 0.845E-04 0.384E+02 0.233E+01 -.209E+01 -.448E+02 -.288E+01 -.276E+01 0.643E+01 0.539E+00 0.482E+01 -.744E-04 0.217E-03 -.677E-03 0.708E+02 -.257E+02 -.225E+03 -.778E+02 0.281E+02 0.229E+03 0.698E+01 -.236E+01 -.399E+01 -.927E-04 -.370E-04 0.849E-04 0.384E+02 0.233E+01 -.209E+01 -.448E+02 -.288E+01 -.276E+01 0.643E+01 0.539E+00 0.482E+01 -.697E-04 0.198E-03 -.710E-03 -.508E+02 0.386E+02 -.237E+03 0.557E+02 -.430E+02 0.242E+03 -.500E+01 0.434E+01 -.511E+01 0.122E-03 0.953E-05 -.491E-03 -.329E+02 0.175E+02 -.130E+02 0.392E+02 -.197E+02 0.921E+01 -.632E+01 0.221E+01 0.374E+01 0.844E-04 0.179E-03 -.630E-03 -.508E+02 0.386E+02 -.237E+03 0.557E+02 -.430E+02 0.242E+03 -.500E+01 0.434E+01 -.511E+01 0.123E-03 0.108E-04 -.491E-03 -.329E+02 0.175E+02 -.130E+02 0.392E+02 -.197E+02 0.921E+01 -.632E+01 0.221E+01 0.374E+01 0.840E-04 0.192E-03 -.593E-03 ----------------------------------------------------------------------------------------------- 0.139E+02 0.462E+02 0.881E+02 0.199E-12 0.259E-12 0.167E-12 -.139E+02 -.462E+02 -.882E+02 0.123E-01 0.215E-01 0.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09628 -0.10598 15.10673 0.023879 -0.015197 -0.009629 3.50895 4.84431 15.10673 0.023879 -0.015197 -0.009629 6.87173 9.10566 21.21632 -0.045939 -0.027208 -0.028477 3.26650 4.15537 21.21632 -0.045939 -0.027208 -0.028477 3.13216 8.11668 18.87821 0.009397 -0.024690 0.044800 3.86636 1.66203 12.58355 -0.007317 -0.053864 -0.025140 6.73740 3.16638 18.87821 0.009397 -0.024690 0.044800 0.26112 6.61232 12.58355 -0.007317 -0.053864 -0.025140 0.77089 2.35660 18.71053 0.004112 -0.003670 -0.037685 6.42786 7.64208 12.39248 0.010995 0.012091 -0.020134 4.37612 7.30689 18.71053 0.004112 -0.003670 -0.037685 2.82263 2.69179 12.39248 0.010995 0.012091 -0.020134 3.18812 8.74709 20.29509 -0.006454 0.017580 -0.023869 3.85803 0.61066 11.59733 0.017171 -0.001724 -0.022236 6.79336 3.79680 20.29509 -0.006454 0.017580 -0.023869 0.25279 5.56096 11.59733 0.017171 -0.001724 -0.022236 3.04259 9.18186 17.90572 -0.020932 -0.020056 -0.017737 3.62666 1.02318 13.99704 0.001350 -0.009150 0.035246 6.64782 4.23157 17.90572 -0.020932 -0.020056 -0.017737 0.02143 5.97347 13.99704 0.001350 -0.009150 0.035246 1.96548 7.18560 18.87562 0.044461 0.064929 -0.026418 5.21656 2.34332 12.69221 -0.026901 -0.016134 0.017306 5.57072 2.23530 18.87562 0.044461 0.064929 -0.026418 1.61132 7.29361 12.69221 -0.026901 -0.016134 0.017306 1.35598 0.77549 16.35015 -0.014532 -0.017953 0.053674 5.40504 8.94180 14.32496 -0.088388 0.012563 -0.009937 4.96122 5.72578 16.35015 -0.014532 -0.017953 0.053674 1.79981 3.99151 14.32496 -0.088388 0.012563 -0.009937 2.16921 4.92125 16.90534 0.040243 0.055024 -0.020553 4.84259 4.79776 13.64616 0.013340 -0.019084 0.024508 5.77445 -0.02904 16.90534 0.040243 0.055024 -0.020553 1.23735 9.74806 13.64616 0.013340 -0.019084 0.024508 0.54165 7.83642 15.78752 0.011289 0.006681 -0.006292 6.62780 1.93139 14.74478 -0.042606 -0.004272 -0.068942 4.14689 2.88613 15.78752 0.011289 0.006681 -0.006292 3.02257 6.88169 14.74478 -0.042606 -0.004272 -0.068942 1.12846 0.59827 20.57182 0.004982 0.071779 -0.021331 1.26064 7.91621 21.90773 -0.009286 -0.005038 0.016160 4.73369 5.54856 20.57182 0.004982 0.071779 -0.021331 4.86588 2.96591 21.90773 -0.009286 -0.005038 0.016160 1.63004 5.37508 20.78750 0.025362 0.047584 -0.028953 1.96850 2.71746 22.09611 0.009201 0.042266 0.030364 5.23528 0.42479 20.78750 0.025362 0.047584 -0.028953 5.57373 7.66776 22.09611 0.009201 0.042266 0.030364 3.38420 5.14082 23.11301 0.014009 -0.023183 0.017451 3.20155 3.19444 19.47871 0.023879 -0.030313 -0.078096 6.98944 0.19053 23.11301 0.014009 -0.023183 0.017451 6.80678 8.14473 19.47871 0.023879 -0.030313 -0.078096 1.07938 1.41289 17.03501 0.004348 -0.010197 0.003875 5.72573 8.41974 13.49101 -0.007248 0.017254 0.018857 4.68462 6.36319 17.03501 0.004348 -0.010197 0.003875 2.12049 3.46945 13.49101 -0.007248 0.017254 0.018857 1.98341 0.16875 16.79591 -0.026638 0.037264 -0.013199 4.72496 9.63371 14.04893 0.015188 -0.042428 0.009247 5.58864 5.11904 16.79591 -0.026638 0.037264 -0.013199 1.11973 4.68341 14.04893 0.015188 -0.042428 0.009247 1.40956 4.48945 16.46778 -0.040963 -0.044836 -0.026461 5.72494 5.25424 13.75179 0.000052 -0.009298 -0.003476 5.01479 9.43975 16.46778 -0.040963 -0.044836 -0.026461 2.11970 0.30394 13.75179 0.000052 -0.009298 -0.003476 1.86474 5.83428 17.07424 -0.045814 0.013900 -0.012549 4.98596 3.99120 13.07742 -0.006190 0.025523 0.025716 5.46997 0.88399 17.07424 -0.045814 0.013900 -0.012549 1.38072 8.94150 13.07742 -0.006190 0.025523 0.025716 1.49372 7.76646 15.52951 0.037493 0.005748 0.045052 6.07428 2.03743 13.85149 0.027897 0.014858 0.046851 5.09895 2.81616 15.52951 0.037493 0.005748 0.045052 2.46904 6.98773 13.85149 0.027897 0.014858 0.046851 0.16081 7.12150 15.16311 0.001736 0.013841 0.002126 0.23412 2.45519 14.58852 0.001044 0.002416 -0.004748 3.76605 2.17120 15.16311 0.001736 0.013841 0.002126 3.83935 7.40548 14.58852 0.001044 0.002416 -0.004748 0.94210 1.20385 19.76956 0.022997 -0.052380 0.047500 1.15916 6.96501 21.64631 0.001451 0.047694 0.103380 4.54733 6.15414 19.76956 0.022997 -0.052380 0.047500 4.76440 2.01471 21.64631 0.001451 0.047694 0.103380 1.94248 0.07238 20.33280 0.025900 0.007164 0.007791 2.07135 8.18879 21.37949 0.003723 -0.021430 -0.008249 5.54771 5.02267 20.33280 0.025900 0.007164 0.007791 5.67659 3.23850 21.37949 0.003723 -0.021430 -0.008249 0.83111 4.79709 20.55940 0.032133 -0.009917 -0.017969 1.14602 3.01495 22.51904 -0.028321 -0.006292 -0.001319 4.43634 -0.15321 20.55940 0.032133 -0.009917 -0.017969 4.75126 7.96525 22.51904 -0.028321 -0.006292 -0.001319 1.78642 5.96319 19.98186 0.009720 0.006100 -0.017458 1.68765 1.93232 21.54084 0.021020 -0.052846 -0.025997 5.39166 1.01289 19.98186 0.009720 0.006100 -0.017458 5.29288 6.88261 21.54084 0.021020 -0.052846 -0.025997 2.57939 5.39568 23.59779 0.015452 0.029149 0.021707 2.42058 3.12484 18.88372 0.005147 0.004667 -0.006668 6.18462 0.44538 23.59779 0.015452 0.029149 0.021707 6.02581 8.07513 18.88372 0.005147 0.004667 -0.006668 0.34019 -0.31435 23.73055 -0.034334 -0.017764 0.013852 0.41166 7.85929 18.98980 -0.027111 -0.017154 -0.001940 3.94543 4.63595 23.73055 -0.034334 -0.017764 0.013852 4.01690 2.90899 18.98980 -0.027111 -0.017154 -0.001940 ----------------------------------------------------------------------------------- total drift: -0.003918 0.000454 0.004236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5110604689 eV energy without entropy= -504.4949371740 energy(sigma->0) = -504.50299882 d Force = 0.5534025E-02[ 0.311E-02, 0.796E-02] d Energy = 0.5522318E-02 0.117E-04 d Force =-0.1043063E+02[-0.104E+02,-0.105E+02] d Ewald =-0.1043064E+02 0.574E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005522 1 .order -0.005534 -0.007963 -0.003105 (g-gl).g = 0.266E-01 g.g = 0.264E-01 gl.gl = 0.242E-01 g(Force) = 0.264E-01 g(Stress)= 0.000E+00 ortho =-0.301E-03 gamma = 1.10193 trial = 0.30570 opt step = 0.50115 (harmonic = 0.50115) maximal distance =0.01228058 next E = -504.512065 (d E = -0.00653) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1939753E-02 (-0.9315873E-01) number of electron 319.9999990 magnetization augmentation part 24.2761960 magnetization free energy = -0.499298491078E+03 energy without entropy= -0.499281587910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2090321E-02 (-0.1801115E-02) number of electron 319.9999990 magnetization augmentation part 24.2905356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 0.7285 free energy = -0.499300581399E+03 energy without entropy= -0.499287834862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1392176E-02 (-0.1691654E-03) number of electron 319.9999990 magnetization augmentation part 24.2552790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 1.1884 0.2016 free energy = -0.499301973574E+03 energy without entropy= -0.499281274971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2034048E-02 (-0.7515568E-04) number of electron 319.9999990 magnetization augmentation part 24.2810976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 2.1949 0.9559 0.1913 free energy = -0.499299939526E+03 energy without entropy= -0.499284354062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2736495E-05 (-0.3812972E-04) number of electron 319.9999990 magnetization augmentation part 24.2780485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 2.1597 0.1906 0.8742 0.8742 free energy = -0.499299936790E+03 energy without entropy= -0.499283522996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1845357E-05 (-0.7765041E-05) number of electron 319.9999990 magnetization augmentation part 24.2780485 magnetization free energy = -0.499299934944E+03 energy without entropy= -0.499283794965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5271 2 -41.5271 3 -44.5017 4 -44.5017 5 -99.8767 6 -96.0240 7 -99.8767 8 -96.0232 9 -79.6308 10 -75.7358 11 -79.6308 12 -75.7374 13 -79.8555 14 -75.3053 15 -79.8555 16 -75.3030 17 -79.2243 18 -76.1622 19 -79.2243 20 -76.1620 21 -79.5826 22 -75.9766 23 -79.5826 24 -75.9751 25 -78.4021 26 -77.0335 27 -78.4021 28 -77.0336 29 -78.7342 30 -76.5108 31 -78.7342 32 -76.5106 33 -77.4435 34 -77.4146 35 -77.4435 36 -77.4145 37 -80.5226 38 -80.4998 39 -80.5226 40 -80.4998 41 -80.5034 42 -80.8365 43 -80.5034 44 -80.8365 45 -81.7770 46 -79.8327 47 -81.7770 48 -79.8327 49 -42.3369 50 -39.5622 51 -42.3369 52 -39.5625 53 -42.1154 54 -40.1385 55 -42.1154 56 -40.1384 57 -42.4503 58 -39.7807 59 -42.4503 60 -39.7807 61 -42.5133 62 -39.7112 63 -42.5133 64 -39.7109 65 -41.1496 66 -39.6234 67 -41.1497 68 -39.6231 69 -40.2095 70 -41.1857 71 -40.2096 72 -41.1857 73 -43.2669 74 -44.0276 75 -43.2669 76 -44.0276 77 -43.8593 78 -43.6980 79 -43.8593 80 -43.6980 81 -43.4956 82 -44.9423 83 -43.4956 84 -44.9423 85 -43.5331 86 -43.8601 87 -43.5331 88 -43.8601 89 -45.6121 90 -43.2455 91 -45.6121 92 -43.2455 93 -45.5035 94 -43.0851 95 -45.5035 96 -43.0851 E-fermi : -1.8419 XC(G=0): -4.3289 alpha+bet : -3.1374 Fermi energy: -1.8419120922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3080 2.00000 2 -28.2914 2.00000 3 -26.4488 2.00000 4 -26.4423 2.00000 5 -25.6093 2.00000 6 -25.5721 2.00000 7 -25.3158 2.00000 8 -25.3141 2.00000 9 -25.2193 2.00000 10 -25.0273 2.00000 11 -24.9080 2.00000 12 -24.8976 2.00000 13 -24.5024 2.00000 14 -24.4972 2.00000 15 -24.4451 2.00000 16 -24.4250 2.00000 17 -24.1675 2.00000 18 -24.1524 2.00000 19 -24.1269 2.00000 20 -24.1003 2.00000 21 -23.9544 2.00000 22 -23.8429 2.00000 23 -23.4697 2.00000 24 -23.4566 2.00000 25 -23.1527 2.00000 26 -23.1385 2.00000 27 -22.1760 2.00000 28 -22.1656 2.00000 29 -21.8435 2.00000 30 -21.8399 2.00000 31 -21.5742 2.00000 32 -21.4823 2.00000 33 -21.2023 2.00000 34 -21.1076 2.00000 35 -20.3514 2.00000 36 -20.2925 2.00000 37 -20.2907 2.00000 38 -20.2588 2.00000 39 -20.1307 2.00000 40 -20.0538 2.00000 41 -14.6305 2.00000 42 -14.3267 2.00000 43 -14.3102 2.00000 44 -14.2155 2.00000 45 -13.6398 2.00000 46 -13.4734 2.00000 47 -13.2963 2.00000 48 -13.2381 2.00000 49 -13.1402 2.00000 50 -12.7971 2.00000 51 -12.7540 2.00000 52 -12.6616 2.00000 53 -12.5230 2.00000 54 -12.5123 2.00000 55 -11.8484 2.00000 56 -11.7119 2.00000 57 -11.5978 2.00000 58 -11.4751 2.00000 59 -11.3835 2.00000 60 -11.3401 2.00000 61 -11.2929 2.00000 62 -11.2876 2.00000 63 -11.1850 2.00000 64 -10.9945 2.00000 65 -10.8473 2.00000 66 -10.8217 2.00000 67 -10.6124 2.00000 68 -10.6108 2.00000 69 -10.4835 2.00000 70 -10.3545 2.00000 71 -10.1914 2.00000 72 -10.0632 2.00000 73 -10.0169 2.00000 74 -9.9667 2.00000 75 -9.9267 2.00000 76 -9.8905 2.00000 77 -9.8657 2.00000 78 -9.7419 2.00000 79 -9.6177 2.00000 80 -9.5987 2.00000 81 -9.5668 2.00000 82 -9.4392 2.00000 83 -9.4359 2.00000 84 -9.3543 2.00000 85 -9.1378 2.00000 86 -8.7018 2.00000 87 -8.6492 2.00000 88 -8.5403 2.00000 89 -8.5320 2.00000 90 -8.3822 2.00000 91 -8.3395 2.00000 92 -8.2996 2.00000 93 -8.2423 2.00000 94 -8.1933 2.00000 95 -8.1466 2.00000 96 -8.1442 2.00000 97 -8.0372 2.00000 98 -8.0132 2.00000 99 -7.9158 2.00000 100 -7.8232 2.00000 101 -7.7915 2.00000 102 -7.7291 2.00000 103 -7.7147 2.00000 104 -7.6787 2.00000 105 -7.6503 2.00000 106 -7.6487 2.00000 107 -7.5997 2.00000 108 -7.5470 2.00000 109 -7.5431 2.00000 110 -7.5351 2.00000 111 -7.5055 2.00000 112 -7.4864 2.00000 113 -7.4640 2.00000 114 -7.2670 2.00000 115 -7.1008 2.00000 116 -6.9651 2.00000 117 -6.7963 2.00000 118 -6.7951 2.00000 119 -6.7062 2.00000 120 -6.6836 2.00000 121 -6.6484 2.00000 122 -6.6135 2.00000 123 -6.4985 2.00000 124 -6.4091 2.00000 125 -6.2772 2.00000 126 -6.1193 2.00000 127 -6.0162 2.00000 128 -6.0076 2.00000 129 -5.9288 2.00000 130 -5.9190 2.00000 131 -5.8947 2.00000 132 -5.8183 2.00000 133 -5.5420 2.00000 134 -5.4779 2.00000 135 -5.2726 2.00000 136 -5.2527 2.00000 137 -4.9766 2.00000 138 -4.9212 2.00000 139 -4.8738 2.00000 140 -4.7178 2.00000 141 -4.5657 2.00000 142 -4.4335 2.00000 143 -4.4126 2.00000 144 -4.3215 2.00000 145 -4.2220 2.00000 146 -4.1799 2.00000 147 -3.9338 2.00000 148 -3.8944 2.00000 149 -3.7873 2.00000 150 -3.7793 2.00000 151 -3.6840 2.00000 152 -3.6834 2.00000 153 -3.4452 2.00000 154 -3.3918 2.00000 155 -2.5016 2.00000 156 -2.4140 2.00000 157 -2.1927 2.00000 158 -2.1108 2.00000 159 -1.9179 1.96842 160 -1.8861 1.78829 161 -1.8387 0.92657 162 -0.7414 0.00000 163 -0.0183 0.00000 164 0.0205 0.00000 165 0.6717 0.00000 166 0.9735 0.00000 167 1.3843 0.00000 168 1.5704 0.00000 169 1.7037 0.00000 170 1.7650 0.00000 171 2.0643 0.00000 172 2.1222 0.00000 173 2.4246 0.00000 174 2.4639 0.00000 175 2.6433 0.00000 176 2.7352 0.00000 177 2.7367 0.00000 178 2.8164 0.00000 179 2.9624 0.00000 180 3.0562 0.00000 181 3.0971 0.00000 182 3.1240 0.00000 183 3.1386 0.00000 184 3.3207 0.00000 185 3.3234 0.00000 186 3.4511 0.00000 187 3.5323 0.00000 188 3.6274 0.00000 189 3.6441 0.00000 190 3.7702 0.00000 191 3.7836 0.00000 192 3.9734 0.00000 193 3.9847 0.00000 194 4.1702 0.00000 195 4.1996 0.00000 196 4.2250 0.00000 197 4.2485 0.00000 198 4.3516 0.00000 199 4.4505 0.00000 200 4.4800 0.00000 201 4.5749 0.00000 202 4.7448 0.00000 203 4.9125 0.00000 204 4.9514 0.00000 205 4.9869 0.00000 206 5.0272 0.00000 207 5.1200 0.00000 208 5.1901 0.00000 209 5.2973 0.00000 210 5.3028 0.00000 211 5.3668 0.00000 212 5.4112 0.00000 213 5.4538 0.00000 214 5.5393 0.00000 215 5.5703 0.00000 216 5.6356 0.00000 217 5.6813 0.00000 218 5.7051 0.00000 219 5.7447 0.00000 220 5.8070 0.00000 221 5.8333 0.00000 222 5.8560 0.00000 223 5.9421 0.00000 224 6.0074 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3017 2.00000 2 -28.2934 2.00000 3 -26.4470 2.00000 4 -26.4438 2.00000 5 -25.6003 2.00000 6 -25.5816 2.00000 7 -25.3216 2.00000 8 -25.3198 2.00000 9 -25.1724 2.00000 10 -25.0739 2.00000 11 -24.9189 2.00000 12 -24.9124 2.00000 13 -24.5427 2.00000 14 -24.5362 2.00000 15 -24.4394 2.00000 16 -24.4293 2.00000 17 -24.2089 2.00000 18 -24.2018 2.00000 19 -24.0330 2.00000 20 -24.0123 2.00000 21 -23.9106 2.00000 22 -23.8426 2.00000 23 -23.4696 2.00000 24 -23.4630 2.00000 25 -23.1480 2.00000 26 -23.1407 2.00000 27 -22.1713 2.00000 28 -22.1657 2.00000 29 -21.8655 2.00000 30 -21.8621 2.00000 31 -21.5332 2.00000 32 -21.4858 2.00000 33 -21.1754 2.00000 34 -21.1311 2.00000 35 -20.3407 2.00000 36 -20.3082 2.00000 37 -20.2843 2.00000 38 -20.2723 2.00000 39 -20.1069 2.00000 40 -20.0679 2.00000 41 -14.6084 2.00000 42 -14.4311 2.00000 43 -14.3209 2.00000 44 -14.3142 2.00000 45 -13.6289 2.00000 46 -13.5327 2.00000 47 -13.2873 2.00000 48 -13.2385 2.00000 49 -12.9804 2.00000 50 -12.9803 2.00000 51 -12.8854 2.00000 52 -12.7426 2.00000 53 -12.4588 2.00000 54 -12.3433 2.00000 55 -11.8191 2.00000 56 -11.7898 2.00000 57 -11.5004 2.00000 58 -11.4579 2.00000 59 -11.3191 2.00000 60 -11.3023 2.00000 61 -11.1888 2.00000 62 -11.1879 2.00000 63 -11.0877 2.00000 64 -10.9663 2.00000 65 -10.8321 2.00000 66 -10.7235 2.00000 67 -10.7157 2.00000 68 -10.6310 2.00000 69 -10.5131 2.00000 70 -10.4327 2.00000 71 -10.1466 2.00000 72 -10.0300 2.00000 73 -9.9668 2.00000 74 -9.9598 2.00000 75 -9.9499 2.00000 76 -9.8689 2.00000 77 -9.7874 2.00000 78 -9.7807 2.00000 79 -9.6931 2.00000 80 -9.6375 2.00000 81 -9.5428 2.00000 82 -9.4575 2.00000 83 -9.4090 2.00000 84 -9.3244 2.00000 85 -9.1006 2.00000 86 -8.8144 2.00000 87 -8.6602 2.00000 88 -8.5612 2.00000 89 -8.5178 2.00000 90 -8.4092 2.00000 91 -8.3504 2.00000 92 -8.3128 2.00000 93 -8.2153 2.00000 94 -8.1899 2.00000 95 -8.0953 2.00000 96 -8.0847 2.00000 97 -8.0022 2.00000 98 -7.9920 2.00000 99 -7.9387 2.00000 100 -7.9194 2.00000 101 -7.8370 2.00000 102 -7.8252 2.00000 103 -7.7745 2.00000 104 -7.7228 2.00000 105 -7.7065 2.00000 106 -7.6235 2.00000 107 -7.6086 2.00000 108 -7.5482 2.00000 109 -7.5348 2.00000 110 -7.5152 2.00000 111 -7.4621 2.00000 112 -7.4614 2.00000 113 -7.4345 2.00000 114 -7.3729 2.00000 115 -7.0236 2.00000 116 -6.9911 2.00000 117 -6.7942 2.00000 118 -6.7859 2.00000 119 -6.6896 2.00000 120 -6.6716 2.00000 121 -6.6596 2.00000 122 -6.6372 2.00000 123 -6.3856 2.00000 124 -6.3834 2.00000 125 -6.2253 2.00000 126 -6.1622 2.00000 127 -6.1248 2.00000 128 -6.0542 2.00000 129 -5.9313 2.00000 130 -5.9262 2.00000 131 -5.9043 2.00000 132 -5.9010 2.00000 133 -5.5737 2.00000 134 -5.5213 2.00000 135 -5.2548 2.00000 136 -5.2386 2.00000 137 -4.9797 2.00000 138 -4.9504 2.00000 139 -4.8695 2.00000 140 -4.7962 2.00000 141 -4.5255 2.00000 142 -4.4711 2.00000 143 -4.3504 2.00000 144 -4.3054 2.00000 145 -4.2331 2.00000 146 -4.2324 2.00000 147 -3.9201 2.00000 148 -3.9134 2.00000 149 -3.7766 2.00000 150 -3.7616 2.00000 151 -3.7013 2.00000 152 -3.6960 2.00000 153 -3.4216 2.00000 154 -3.3934 2.00000 155 -2.4718 2.00000 156 -2.4291 2.00000 157 -2.1684 2.00000 158 -2.1284 2.00000 159 -1.9163 1.96462 160 -1.9003 1.90129 161 -1.4921 0.00000 162 -0.7446 0.00000 163 -0.1510 0.00000 164 0.2430 0.00000 165 0.4837 0.00000 166 0.7428 0.00000 167 1.1964 0.00000 168 1.4795 0.00000 169 1.5435 0.00000 170 1.9448 0.00000 171 2.1202 0.00000 172 2.3057 0.00000 173 2.3798 0.00000 174 2.5547 0.00000 175 2.6180 0.00000 176 2.7055 0.00000 177 2.8246 0.00000 178 2.8558 0.00000 179 3.0639 0.00000 180 3.1090 0.00000 181 3.1740 0.00000 182 3.2603 0.00000 183 3.2912 0.00000 184 3.3233 0.00000 185 3.3649 0.00000 186 3.3881 0.00000 187 3.5035 0.00000 188 3.6756 0.00000 189 3.7685 0.00000 190 3.7793 0.00000 191 3.8531 0.00000 192 3.8868 0.00000 193 4.0171 0.00000 194 4.0967 0.00000 195 4.1291 0.00000 196 4.3014 0.00000 197 4.4415 0.00000 198 4.4709 0.00000 199 4.5147 0.00000 200 4.5859 0.00000 201 4.6257 0.00000 202 4.6855 0.00000 203 4.7548 0.00000 204 4.7880 0.00000 205 4.8259 0.00000 206 4.9966 0.00000 207 5.0285 0.00000 208 5.1517 0.00000 209 5.1654 0.00000 210 5.2476 0.00000 211 5.3715 0.00000 212 5.4051 0.00000 213 5.4301 0.00000 214 5.4903 0.00000 215 5.5552 0.00000 216 5.5764 0.00000 217 5.6814 0.00000 218 5.7244 0.00000 219 5.7834 0.00000 220 5.7871 0.00000 221 5.8970 0.00000 222 5.9239 0.00000 223 5.9808 0.00000 224 6.0680 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2997 2.00000 2 -28.2997 2.00000 3 -26.4455 2.00000 4 -26.4455 2.00000 5 -25.5879 2.00000 6 -25.5879 2.00000 7 -25.3477 2.00000 8 -25.3477 2.00000 9 -25.0739 2.00000 10 -25.0739 2.00000 11 -24.9254 2.00000 12 -24.9254 2.00000 13 -24.5003 2.00000 14 -24.5003 2.00000 15 -24.4356 2.00000 16 -24.4346 2.00000 17 -24.1639 2.00000 18 -24.1639 2.00000 19 -24.1118 2.00000 20 -24.1118 2.00000 21 -23.8920 2.00000 22 -23.8920 2.00000 23 -23.4635 2.00000 24 -23.4635 2.00000 25 -23.1462 2.00000 26 -23.1462 2.00000 27 -22.1712 2.00000 28 -22.1712 2.00000 29 -21.8422 2.00000 30 -21.8421 2.00000 31 -21.5271 2.00000 32 -21.5270 2.00000 33 -21.1593 2.00000 34 -21.1592 2.00000 35 -20.3183 2.00000 36 -20.3170 2.00000 37 -20.2736 2.00000 38 -20.2724 2.00000 39 -20.0945 2.00000 40 -20.0942 2.00000 41 -14.4773 2.00000 42 -14.4773 2.00000 43 -14.3175 2.00000 44 -14.3175 2.00000 45 -13.3881 2.00000 46 -13.3881 2.00000 47 -13.3158 2.00000 48 -13.3158 2.00000 49 -13.0437 2.00000 50 -13.0437 2.00000 51 -12.7263 2.00000 52 -12.7263 2.00000 53 -12.5489 2.00000 54 -12.5489 2.00000 55 -11.6840 2.00000 56 -11.6840 2.00000 57 -11.5361 2.00000 58 -11.5361 2.00000 59 -11.4075 2.00000 60 -11.4075 2.00000 61 -11.2425 2.00000 62 -11.2425 2.00000 63 -11.1015 2.00000 64 -11.1015 2.00000 65 -10.7805 2.00000 66 -10.7800 2.00000 67 -10.6564 2.00000 68 -10.6563 2.00000 69 -10.5664 2.00000 70 -10.5663 2.00000 71 -10.0864 2.00000 72 -10.0864 2.00000 73 -9.9968 2.00000 74 -9.9966 2.00000 75 -9.8703 2.00000 76 -9.8703 2.00000 77 -9.6631 2.00000 78 -9.6631 2.00000 79 -9.6172 2.00000 80 -9.6170 2.00000 81 -9.5864 2.00000 82 -9.5864 2.00000 83 -9.4206 2.00000 84 -9.4206 2.00000 85 -8.9560 2.00000 86 -8.9559 2.00000 87 -8.5950 2.00000 88 -8.5950 2.00000 89 -8.4151 2.00000 90 -8.4151 2.00000 91 -8.3111 2.00000 92 -8.3110 2.00000 93 -8.2513 2.00000 94 -8.2513 2.00000 95 -8.1138 2.00000 96 -8.1137 2.00000 97 -8.0088 2.00000 98 -8.0087 2.00000 99 -7.8730 2.00000 100 -7.8730 2.00000 101 -7.7945 2.00000 102 -7.7945 2.00000 103 -7.6368 2.00000 104 -7.6368 2.00000 105 -7.6127 2.00000 106 -7.6127 2.00000 107 -7.5794 2.00000 108 -7.5791 2.00000 109 -7.5356 2.00000 110 -7.5356 2.00000 111 -7.5222 2.00000 112 -7.5221 2.00000 113 -7.3909 2.00000 114 -7.3908 2.00000 115 -7.0777 2.00000 116 -7.0774 2.00000 117 -6.8561 2.00000 118 -6.8560 2.00000 119 -6.6779 2.00000 120 -6.6778 2.00000 121 -6.6237 2.00000 122 -6.6233 2.00000 123 -6.4214 2.00000 124 -6.4212 2.00000 125 -6.1224 2.00000 126 -6.1223 2.00000 127 -6.0652 2.00000 128 -6.0652 2.00000 129 -5.9288 2.00000 130 -5.9288 2.00000 131 -5.8558 2.00000 132 -5.8558 2.00000 133 -5.5006 2.00000 134 -5.5006 2.00000 135 -5.2711 2.00000 136 -5.2711 2.00000 137 -4.9521 2.00000 138 -4.9520 2.00000 139 -4.7740 2.00000 140 -4.7739 2.00000 141 -4.4908 2.00000 142 -4.4908 2.00000 143 -4.3685 2.00000 144 -4.3684 2.00000 145 -4.2331 2.00000 146 -4.2329 2.00000 147 -3.9141 2.00000 148 -3.9133 2.00000 149 -3.7566 2.00000 150 -3.7556 2.00000 151 -3.7155 2.00000 152 -3.7148 2.00000 153 -3.4133 2.00000 154 -3.4133 2.00000 155 -2.4534 2.00000 156 -2.4526 2.00000 157 -2.1514 2.00000 158 -2.1503 2.00000 159 -1.9060 1.93019 160 -1.9046 1.92374 161 -1.4540 0.00000 162 -1.4540 0.00000 163 0.3495 0.00000 164 0.3495 0.00000 165 0.9782 0.00000 166 0.9782 0.00000 167 1.1925 0.00000 168 1.1925 0.00000 169 1.5789 0.00000 170 1.5789 0.00000 171 1.9271 0.00000 172 1.9271 0.00000 173 2.3959 0.00000 174 2.3959 0.00000 175 2.7693 0.00000 176 2.7693 0.00000 177 2.8908 0.00000 178 2.8908 0.00000 179 3.1183 0.00000 180 3.1183 0.00000 181 3.1572 0.00000 182 3.1572 0.00000 183 3.2450 0.00000 184 3.2450 0.00000 185 3.4197 0.00000 186 3.4197 0.00000 187 3.6132 0.00000 188 3.6132 0.00000 189 3.7030 0.00000 190 3.7030 0.00000 191 3.9137 0.00000 192 3.9137 0.00000 193 4.2086 0.00000 194 4.2087 0.00000 195 4.2558 0.00000 196 4.2559 0.00000 197 4.3459 0.00000 198 4.3459 0.00000 199 4.4664 0.00000 200 4.4664 0.00000 201 4.6559 0.00000 202 4.6561 0.00000 203 4.7832 0.00000 204 4.7833 0.00000 205 4.9170 0.00000 206 4.9171 0.00000 207 5.0089 0.00000 208 5.0089 0.00000 209 5.0524 0.00000 210 5.0525 0.00000 211 5.2958 0.00000 212 5.2960 0.00000 213 5.4756 0.00000 214 5.4758 0.00000 215 5.6223 0.00000 216 5.6225 0.00000 217 5.6663 0.00000 218 5.6664 0.00000 219 5.7374 0.00000 220 5.7376 0.00000 221 5.8587 0.00000 222 5.8587 0.00000 223 5.9055 0.00000 224 5.9056 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2985 2.00000 2 -28.2967 2.00000 3 -26.4460 2.00000 4 -26.4448 2.00000 5 -25.5946 2.00000 6 -25.5784 2.00000 7 -25.3603 2.00000 8 -25.3420 2.00000 9 -25.0754 2.00000 10 -25.0717 2.00000 11 -24.9576 2.00000 12 -24.9128 2.00000 13 -24.5488 2.00000 14 -24.5448 2.00000 15 -24.4350 2.00000 16 -24.4337 2.00000 17 -24.2060 2.00000 18 -24.2049 2.00000 19 -24.0410 2.00000 20 -23.9916 2.00000 21 -23.9139 2.00000 22 -23.8452 2.00000 23 -23.4670 2.00000 24 -23.4654 2.00000 25 -23.1507 2.00000 26 -23.1383 2.00000 27 -22.1704 2.00000 28 -22.1669 2.00000 29 -21.8718 2.00000 30 -21.8592 2.00000 31 -21.5263 2.00000 32 -21.4821 2.00000 33 -21.1893 2.00000 34 -21.1242 2.00000 35 -20.3445 2.00000 36 -20.3058 2.00000 37 -20.2834 2.00000 38 -20.2721 2.00000 39 -20.1086 2.00000 40 -20.0658 2.00000 41 -14.5614 2.00000 42 -14.5134 2.00000 43 -14.3227 2.00000 44 -14.3136 2.00000 45 -13.5240 2.00000 46 -13.4135 2.00000 47 -13.3157 2.00000 48 -13.2882 2.00000 49 -13.0710 2.00000 50 -13.0522 2.00000 51 -12.8582 2.00000 52 -12.7657 2.00000 53 -12.5157 2.00000 54 -12.3312 2.00000 55 -11.7069 2.00000 56 -11.6365 2.00000 57 -11.5343 2.00000 58 -11.5202 2.00000 59 -11.4130 2.00000 60 -11.2630 2.00000 61 -11.2374 2.00000 62 -11.1530 2.00000 63 -11.0160 2.00000 64 -11.0155 2.00000 65 -10.8336 2.00000 66 -10.7495 2.00000 67 -10.7241 2.00000 68 -10.6217 2.00000 69 -10.5498 2.00000 70 -10.4702 2.00000 71 -10.0647 2.00000 72 -10.0233 2.00000 73 -9.9863 2.00000 74 -9.9549 2.00000 75 -9.9120 2.00000 76 -9.8873 2.00000 77 -9.8106 2.00000 78 -9.7221 2.00000 79 -9.6918 2.00000 80 -9.5835 2.00000 81 -9.5579 2.00000 82 -9.5162 2.00000 83 -9.4057 2.00000 84 -9.3289 2.00000 85 -9.0237 2.00000 86 -9.0215 2.00000 87 -8.6738 2.00000 88 -8.5307 2.00000 89 -8.4838 2.00000 90 -8.4302 2.00000 91 -8.3901 2.00000 92 -8.3213 2.00000 93 -8.2105 2.00000 94 -8.1630 2.00000 95 -8.1284 2.00000 96 -8.0676 2.00000 97 -8.0150 2.00000 98 -7.9744 2.00000 99 -7.9418 2.00000 100 -7.8953 2.00000 101 -7.8136 2.00000 102 -7.7806 2.00000 103 -7.6957 2.00000 104 -7.6938 2.00000 105 -7.6588 2.00000 106 -7.6436 2.00000 107 -7.5745 2.00000 108 -7.5714 2.00000 109 -7.5352 2.00000 110 -7.5152 2.00000 111 -7.4698 2.00000 112 -7.4501 2.00000 113 -7.4112 2.00000 114 -7.4005 2.00000 115 -7.1172 2.00000 116 -7.0606 2.00000 117 -6.8921 2.00000 118 -6.7997 2.00000 119 -6.6876 2.00000 120 -6.6567 2.00000 121 -6.6388 2.00000 122 -6.5664 2.00000 123 -6.4359 2.00000 124 -6.2778 2.00000 125 -6.1995 2.00000 126 -6.1746 2.00000 127 -6.1422 2.00000 128 -6.1094 2.00000 129 -5.9430 2.00000 130 -5.9275 2.00000 131 -5.8973 2.00000 132 -5.8961 2.00000 133 -5.5996 2.00000 134 -5.4820 2.00000 135 -5.2395 2.00000 136 -5.2369 2.00000 137 -4.9749 2.00000 138 -4.9482 2.00000 139 -4.8354 2.00000 140 -4.8320 2.00000 141 -4.5179 2.00000 142 -4.4763 2.00000 143 -4.3695 2.00000 144 -4.3128 2.00000 145 -4.2254 2.00000 146 -4.2201 2.00000 147 -3.9270 2.00000 148 -3.9010 2.00000 149 -3.7927 2.00000 150 -3.7512 2.00000 151 -3.7271 2.00000 152 -3.6907 2.00000 153 -3.4089 2.00000 154 -3.3953 2.00000 155 -2.4865 2.00000 156 -2.4237 2.00000 157 -2.1679 2.00000 158 -2.1221 2.00000 159 -1.9091 1.94266 160 -1.9044 1.92282 161 -1.1742 0.00000 162 -1.1529 0.00000 163 -0.1886 0.00000 164 -0.0008 0.00000 165 0.7914 0.00000 166 0.9598 0.00000 167 1.2764 0.00000 168 1.6548 0.00000 169 1.7284 0.00000 170 1.7928 0.00000 171 1.9936 0.00000 172 2.0309 0.00000 173 2.4707 0.00000 174 2.5540 0.00000 175 2.5711 0.00000 176 2.7541 0.00000 177 2.8021 0.00000 178 2.8402 0.00000 179 2.9531 0.00000 180 3.0051 0.00000 181 3.1744 0.00000 182 3.2394 0.00000 183 3.2608 0.00000 184 3.3286 0.00000 185 3.3645 0.00000 186 3.4015 0.00000 187 3.5549 0.00000 188 3.6077 0.00000 189 3.6469 0.00000 190 3.7418 0.00000 191 3.8479 0.00000 192 3.8614 0.00000 193 4.0040 0.00000 194 4.1640 0.00000 195 4.2299 0.00000 196 4.3111 0.00000 197 4.4057 0.00000 198 4.4854 0.00000 199 4.5083 0.00000 200 4.5127 0.00000 201 4.7048 0.00000 202 4.7756 0.00000 203 4.7912 0.00000 204 4.8918 0.00000 205 4.9470 0.00000 206 5.0063 0.00000 207 5.0401 0.00000 208 5.0870 0.00000 209 5.2248 0.00000 210 5.2295 0.00000 211 5.2994 0.00000 212 5.4245 0.00000 213 5.4739 0.00000 214 5.4822 0.00000 215 5.5453 0.00000 216 5.5802 0.00000 217 5.6505 0.00000 218 5.6633 0.00000 219 5.7123 0.00000 220 5.7750 0.00000 221 5.7895 0.00000 222 5.9119 0.00000 223 5.9258 0.00000 224 5.9702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.000 0.007 -0.004 9.683 30.957 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.918 0.001 -0.000 10.351 0.001 -0.001 0.002 0.012 0.001 6.919 0.001 0.001 10.353 0.001 -0.002 -0.007 -0.000 0.001 6.918 -0.001 0.001 10.351 0.000 0.001 10.351 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.353 0.001 0.001 14.572 0.002 -0.004 -0.015 -0.001 0.001 10.351 -0.002 0.002 14.568 -0.001 -0.002 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.904 -0.042 -0.003 -0.044 0.022 -0.000 0.005 -0.004 0.010 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.001 -0.009 -0.044 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.022 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.013 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.010 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.013 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.001 0.020 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.013 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289350 Edisp (eV): -5.21212 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78520.54614 78603.79278-85158.49673 -264.34750 578.73822 98.07058 Hartree 83303.10299 83530.17444-77590.60319 -102.75599 266.87573 76.60822 E(xc) -1469.78859 -1470.58398 -1472.66795 -0.93491 1.62747 0.14179 Local ************************158415.46320 326.82010 -766.27229 -175.42455 n-local -843.98532 -837.96217 -852.00414 -1.85100 2.46234 0.98847 augment 205.75343 212.07530 217.97010 2.53255 -5.27829 0.15244 Kinetic 6049.81578 6126.47144 6230.81894 39.98794 -77.85872 0.15995 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70197 -6.77380 -5.76647 0.02664 0.17487 -0.03813 ------------------------------------------------------------------------------------- Total 2.89335 -3.50148 -2.54760 -0.52218 0.46933 0.65877 in kB 2.49755 -3.02249 -2.19909 -0.45074 0.40513 0.56865 external pressure = -0.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.374E+01 -.315E+01 0.147E+03 -.294E+01 0.308E+01 -.148E+03 -.793E+00 0.632E-01 0.149E+01 0.299E-03 -.307E-02 0.241E-02 0.374E+01 -.316E+01 0.147E+03 -.294E+01 0.308E+01 -.148E+03 -.793E+00 0.632E-01 0.149E+01 -.781E-03 0.310E-02 0.299E-02 0.365E+01 -.262E+01 -.281E+03 -.375E+01 0.200E+01 0.280E+03 0.596E-01 0.614E+00 0.127E+01 0.321E-03 0.145E-03 -.637E-03 0.365E+01 -.262E+01 -.281E+03 -.375E+01 0.200E+01 0.280E+03 0.596E-01 0.614E+00 0.127E+01 0.313E-03 0.272E-03 -.586E-03 -.206E+01 -.114E+02 -.282E+03 0.145E+01 0.131E+02 0.277E+03 0.596E+00 -.177E+01 0.534E+01 -.109E-02 -.969E-03 -.357E-02 0.285E+01 0.745E+01 0.991E+03 -.445E+01 -.990E+01 -.997E+03 0.165E+01 0.228E+01 0.605E+01 -.223E-02 -.181E-03 0.413E-01 -.206E+01 -.114E+02 -.282E+03 0.145E+01 0.131E+02 0.277E+03 0.596E+00 -.177E+01 0.534E+01 -.882E-03 0.446E-04 -.236E-02 0.284E+01 0.746E+01 0.991E+03 -.445E+01 -.990E+01 -.997E+03 0.165E+01 0.228E+01 0.605E+01 0.487E-03 -.103E-02 0.219E-02 -.186E+03 0.109E+03 -.195E+03 0.222E+03 -.130E+03 0.186E+03 -.357E+02 0.211E+02 0.881E+01 -.421E-02 0.331E-02 0.112E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.144E+02 0.146E-01 -.225E-01 0.143E-01 -.186E+03 0.109E+03 -.195E+03 0.222E+03 -.130E+03 0.186E+03 -.357E+02 0.211E+02 0.881E+01 -.412E-02 0.309E-02 -.472E-03 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.144E+02 -.968E-02 0.165E-01 0.174E-01 -.308E+02 -.983E+02 -.828E+03 0.341E+02 0.111E+03 0.860E+03 -.329E+01 -.125E+02 -.321E+02 -.318E-02 0.208E-02 0.280E-02 -.234E+00 0.218E+03 0.127E+04 0.261E-01 -.256E+03 -.131E+04 0.226E+00 0.384E+02 0.374E+02 -.197E-03 -.242E-01 0.178E-03 -.308E+02 -.983E+02 -.828E+03 0.341E+02 0.111E+03 0.860E+03 -.329E+01 -.125E+02 -.321E+02 -.313E-02 0.268E-02 0.310E-02 -.235E+00 0.218E+03 0.127E+04 0.261E-01 -.256E+03 -.131E+04 0.226E+00 0.384E+02 0.374E+02 0.751E-03 0.152E-01 0.170E-01 0.306E+01 -.190E+03 0.798E+02 -.418E+01 0.227E+03 -.114E+03 0.111E+01 -.371E+02 0.340E+02 -.599E-02 -.760E-02 -.520E-02 0.562E+02 0.116E+03 0.499E+03 -.622E+02 -.131E+03 -.469E+03 0.601E+01 0.145E+02 -.300E+02 -.290E-02 -.143E-01 0.355E-01 0.306E+01 -.190E+03 0.798E+02 -.418E+01 0.227E+03 -.114E+03 0.111E+01 -.371E+02 0.340E+02 -.549E-02 -.452E-02 -.475E-02 0.562E+02 0.116E+03 0.499E+03 -.622E+02 -.131E+03 -.469E+03 0.601E+01 0.145E+02 -.300E+02 0.452E-02 0.984E-02 -.752E-02 0.176E+03 0.143E+03 -.248E+03 -.209E+03 -.170E+03 0.243E+03 0.326E+02 0.270E+02 0.485E+01 -.372E-03 -.315E-02 0.149E-02 -.248E+03 -.905E+02 0.102E+04 0.284E+03 0.108E+03 -.103E+04 -.356E+02 -.179E+02 0.661E+01 0.132E-01 0.105E-01 0.209E-01 0.176E+03 0.143E+03 -.248E+03 -.209E+03 -.170E+03 0.243E+03 0.326E+02 0.270E+02 0.485E+01 -.107E-03 -.308E-02 0.329E-02 -.248E+03 -.905E+02 0.102E+04 0.284E+03 0.108E+03 -.103E+04 -.356E+02 -.179E+02 0.661E+01 -.150E-01 -.134E-01 0.111E-01 -.232E+02 -.243E+02 0.237E+03 0.164E+02 0.261E+02 -.277E+03 0.682E+01 -.180E+01 0.396E+02 -.328E-02 0.150E-02 0.687E-02 0.291E+02 0.359E+02 0.574E+03 -.224E+02 -.460E+02 -.547E+03 -.678E+01 0.101E+02 -.265E+02 0.598E-02 -.164E-01 0.895E-02 -.232E+02 -.243E+02 0.237E+03 0.164E+02 0.261E+02 -.277E+03 0.682E+01 -.180E+01 0.396E+02 -.155E-02 0.807E-02 0.325E-02 0.291E+02 0.358E+02 0.574E+03 -.224E+02 -.460E+02 -.547E+03 -.678E+01 0.101E+02 -.265E+02 -.867E-02 0.132E-01 0.139E-01 -.289E+02 0.347E+02 0.615E+02 0.661E+02 -.532E+02 -.481E+02 -.371E+02 0.185E+02 -.134E+02 -.945E-02 0.440E-02 -.282E-02 0.522E+02 -.595E+02 0.792E+03 -.790E+02 0.717E+02 -.786E+03 0.268E+02 -.122E+02 -.591E+01 0.677E-02 0.195E-01 0.124E-01 -.290E+02 0.348E+02 0.615E+02 0.661E+02 -.532E+02 -.481E+02 -.371E+02 0.185E+02 -.134E+02 -.792E-02 -.165E-02 -.159E-02 0.522E+02 -.595E+02 0.792E+03 -.790E+02 0.717E+02 -.786E+03 0.268E+02 -.122E+02 -.591E+01 -.610E-02 -.220E-01 0.154E-01 0.412E+02 -.214E+02 0.195E+03 -.611E+02 0.382E+02 -.167E+03 0.198E+02 -.168E+02 -.278E+02 0.431E-02 0.908E-04 0.192E-02 -.494E+02 -.925E+01 0.492E+03 0.341E+02 -.623E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 0.307E-02 0.630E-03 0.168E-01 0.412E+02 -.214E+02 0.195E+03 -.611E+02 0.382E+02 -.167E+03 0.198E+02 -.168E+02 -.278E+02 0.422E-02 0.570E-02 0.180E-01 -.494E+02 -.926E+01 0.492E+03 0.341E+02 -.623E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.759E-02 0.349E-02 -.712E-03 0.497E+01 -.180E+01 -.743E+03 -.220E+02 0.377E+01 0.770E+03 0.171E+02 -.188E+01 -.268E+02 -.663E-04 -.195E-02 0.601E-02 0.116E+02 0.387E+01 -.108E+04 -.279E+02 0.152E+02 0.110E+04 0.163E+02 -.192E+02 -.276E+02 0.503E-02 0.409E-02 -.431E-02 0.497E+01 -.180E+01 -.743E+03 -.220E+02 0.377E+01 0.770E+03 0.171E+02 -.188E+01 -.268E+02 -.319E-04 -.146E-02 0.575E-02 0.116E+02 0.387E+01 -.108E+04 -.279E+02 0.152E+02 0.110E+04 0.163E+02 -.192E+02 -.276E+02 0.505E-02 0.421E-02 -.407E-02 0.747E+01 0.409E+00 -.808E+03 0.647E+01 0.157E+01 0.836E+03 -.140E+02 -.195E+01 -.284E+02 0.112E-01 0.790E-02 -.458E-02 -.312E+02 0.145E+02 -.105E+04 0.681E+02 -.603E+01 0.106E+04 -.369E+02 -.848E+01 -.493E+01 0.332E-03 -.907E-03 -.790E-02 0.747E+01 0.410E+00 -.808E+03 0.647E+01 0.157E+01 0.836E+03 -.140E+02 -.195E+01 -.284E+02 0.112E-01 0.744E-02 -.433E-02 -.312E+02 0.145E+02 -.105E+04 0.681E+02 -.603E+01 0.106E+04 -.369E+02 -.848E+01 -.493E+01 0.348E-03 -.987E-03 -.811E-02 -.104E+02 -.437E+02 -.109E+04 0.217E+02 0.572E+02 0.105E+04 -.113E+02 -.136E+02 0.378E+02 0.139E-01 -.426E-02 0.794E-04 0.807E+01 0.164E+01 -.436E+03 -.833E+01 0.540E+01 0.464E+03 0.276E+00 -.709E+01 -.281E+02 0.143E-04 0.810E-02 -.311E-02 -.104E+02 -.437E+02 -.109E+04 0.217E+02 0.572E+02 0.105E+04 -.113E+02 -.136E+02 0.378E+02 0.139E-01 -.437E-02 0.104E-03 0.807E+01 0.164E+01 -.436E+03 -.833E+01 0.540E+01 0.464E+03 0.276E+00 -.709E+01 -.281E+02 0.124E-03 0.739E-02 -.416E-02 0.131E+02 -.463E+02 -.277E+02 -.155E+02 0.518E+02 0.334E+02 0.241E+01 -.552E+01 -.566E+01 -.622E-04 -.273E-03 -.256E-03 0.384E+01 0.177E+02 0.172E+03 -.202E+01 -.208E+02 -.177E+03 -.183E+01 0.310E+01 0.488E+01 0.214E-02 -.307E-02 0.179E-02 0.131E+02 -.463E+02 -.277E+02 -.155E+02 0.518E+02 0.334E+02 0.241E+01 -.552E+01 -.566E+01 0.536E-04 0.156E-03 -.873E-03 0.385E+01 0.177E+02 0.172E+03 -.202E+01 -.208E+02 -.177E+03 -.183E+01 0.310E+01 0.488E+01 -.345E-02 0.427E-02 0.558E-02 -.439E+02 0.352E+02 -.241E+01 0.492E+02 -.403E+02 0.595E+01 -.529E+01 0.515E+01 -.352E+01 -.447E-04 -.640E-03 0.217E-03 0.372E+02 -.208E+02 0.126E+03 -.421E+02 0.256E+02 -.128E+03 0.484E+01 -.484E+01 0.185E+01 0.797E-03 -.311E-02 0.411E-02 -.439E+02 0.352E+02 -.241E+01 0.492E+02 -.403E+02 0.595E+01 -.529E+01 0.515E+01 -.352E+01 0.228E-03 0.389E-03 -.319E-04 0.372E+02 -.208E+02 0.126E+03 -.421E+02 0.256E+02 -.128E+03 0.484E+01 -.484E+01 0.185E+01 -.974E-03 0.292E-02 0.104E-02 0.595E+02 0.358E+02 0.600E+02 -.659E+02 -.397E+02 -.637E+02 0.633E+01 0.387E+01 0.375E+01 -.676E-03 0.720E-03 -.267E-03 -.381E+02 -.209E+02 0.116E+03 0.446E+02 0.243E+02 -.115E+03 -.644E+01 -.346E+01 -.795E+00 0.260E-02 0.325E-02 0.954E-03 0.595E+02 0.358E+02 0.600E+02 -.659E+02 -.397E+02 -.637E+02 0.633E+01 0.387E+01 0.375E+01 -.394E-03 -.628E-03 -.159E-03 -.381E+02 -.209E+02 0.116E+03 0.446E+02 0.243E+02 -.115E+03 -.644E+01 -.346E+01 -.795E+00 -.114E-02 -.270E-02 0.414E-02 0.270E+02 -.642E+02 -.901E+00 -.295E+02 0.720E+02 0.242E+01 0.243E+01 -.779E+01 -.149E+01 -.556E-03 0.879E-03 -.739E-03 -.133E+02 0.281E+02 0.192E+03 0.142E+02 -.340E+02 -.196E+03 -.960E+00 0.601E+01 0.435E+01 0.164E-02 0.570E-02 0.273E-02 0.270E+02 -.642E+02 -.902E+00 -.295E+02 0.720E+02 0.242E+01 0.243E+01 -.779E+01 -.149E+01 -.348E-03 0.203E-03 -.176E-04 -.133E+02 0.281E+02 0.192E+03 0.142E+02 -.340E+02 -.196E+03 -.960E+00 0.601E+01 0.435E+01 -.161E-02 -.497E-02 0.252E-02 -.671E+02 -.332E+01 0.632E+02 0.748E+02 0.277E+01 -.652E+02 -.761E+01 0.543E+00 0.201E+01 -.475E-03 -.619E-03 -.173E-03 -.288E+01 -.252E+01 0.156E+03 0.124E+00 0.300E+01 -.161E+03 0.278E+01 -.449E+00 0.451E+01 0.332E-02 -.447E-03 0.667E-02 -.671E+02 -.332E+01 0.632E+02 0.748E+02 0.277E+01 -.652E+02 -.761E+01 0.543E+00 0.201E+01 0.181E-03 0.442E-03 0.285E-02 -.288E+01 -.252E+01 0.156E+03 0.124E+00 0.300E+01 -.161E+03 0.278E+01 -.449E+00 0.451E+01 -.189E-02 0.109E-03 0.435E-03 0.313E+02 0.363E+02 0.816E+02 -.339E+02 -.409E+02 -.855E+02 0.257E+01 0.463E+01 0.393E+01 0.411E-03 -.152E-03 -.734E-03 -.608E+02 -.405E+02 0.106E+03 0.676E+02 0.448E+02 -.107E+03 -.676E+01 -.431E+01 0.121E+01 -.115E-03 0.551E-03 0.279E-02 0.313E+02 0.363E+02 0.816E+02 -.339E+02 -.409E+02 -.855E+02 0.257E+01 0.463E+01 0.393E+01 -.256E-04 -.244E-03 0.363E-02 -.608E+02 -.405E+02 0.106E+03 0.676E+02 0.448E+02 -.107E+03 -.676E+01 -.431E+01 0.121E+01 -.573E-03 -.359E-03 0.821E-03 0.425E+01 -.158E+02 -.458E+02 -.545E+01 0.196E+02 0.407E+02 0.125E+01 -.387E+01 0.511E+01 -.264E-03 -.130E-03 0.230E-03 0.164E+02 0.665E+02 -.153E+03 -.172E+02 -.739E+02 0.151E+03 0.844E+00 0.745E+01 0.193E+01 0.320E-03 -.112E-03 -.505E-03 0.425E+01 -.158E+02 -.458E+02 -.545E+01 0.196E+02 0.407E+02 0.125E+01 -.387E+01 0.511E+01 -.256E-03 -.363E-04 0.113E-03 0.164E+02 0.665E+02 -.153E+03 -.172E+02 -.739E+02 0.151E+03 0.844E+00 0.745E+01 0.193E+01 0.323E-03 -.118E-03 -.452E-03 -.497E+02 0.155E+02 -.959E+02 0.559E+02 -.194E+02 0.942E+02 -.610E+01 0.394E+01 0.170E+01 -.349E-03 -.271E-03 0.246E-03 -.486E+02 -.147E+02 -.140E+03 0.544E+02 0.167E+02 0.136E+03 -.581E+01 -.202E+01 0.367E+01 0.265E-03 0.900E-04 -.433E-03 -.497E+02 0.155E+02 -.959E+02 0.559E+02 -.194E+02 0.942E+02 -.610E+01 0.394E+01 0.170E+01 -.337E-03 -.162E-03 0.222E-03 -.486E+02 -.147E+02 -.140E+03 0.544E+02 0.167E+02 0.136E+03 -.581E+01 -.202E+01 0.367E+01 0.271E-03 0.124E-03 -.385E-03 0.416E+02 0.188E+02 -.113E+03 -.470E+02 -.227E+02 0.111E+03 0.548E+01 0.396E+01 0.144E+01 -.301E-04 -.710E-04 -.400E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.704E+01 -.261E+01 -.373E+01 -.280E-03 -.148E-03 -.533E-03 0.416E+02 0.188E+02 -.113E+03 -.470E+02 -.227E+02 0.111E+03 0.548E+01 0.396E+01 0.144E+01 -.267E-04 -.167E-03 -.381E-03 0.694E+02 -.256E+02 -.219E+03 -.764E+02 0.282E+02 0.223E+03 0.704E+01 -.261E+01 -.373E+01 -.278E-03 -.161E-03 -.556E-03 -.372E+01 -.194E+02 -.496E+02 0.486E+01 0.236E+02 0.439E+02 -.116E+01 -.415E+01 0.563E+01 0.355E-03 0.105E-03 0.726E-04 0.864E+01 0.477E+02 -.128E+03 -.106E+02 -.536E+02 0.124E+03 0.192E+01 0.583E+01 0.409E+01 -.835E-04 0.111E-03 -.246E-03 -.372E+01 -.194E+02 -.496E+02 0.486E+01 0.236E+02 0.439E+02 -.116E+01 -.415E+01 0.563E+01 0.370E-03 0.100E-04 0.188E-03 0.864E+01 0.477E+02 -.128E+03 -.106E+02 -.536E+02 0.124E+03 0.192E+01 0.583E+01 0.409E+01 -.792E-04 0.119E-03 -.298E-03 0.708E+02 -.260E+02 -.225E+03 -.778E+02 0.284E+02 0.229E+03 0.697E+01 -.238E+01 -.396E+01 -.106E-04 -.793E-04 -.403E-04 0.385E+02 0.230E+01 -.228E+01 -.449E+02 -.285E+01 -.256E+01 0.645E+01 0.535E+00 0.480E+01 0.822E-04 0.435E-03 -.577E-03 0.708E+02 -.260E+02 -.225E+03 -.778E+02 0.284E+02 0.229E+03 0.697E+01 -.238E+01 -.396E+01 -.785E-05 -.894E-04 -.361E-04 0.385E+02 0.230E+01 -.228E+01 -.449E+02 -.285E+01 -.256E+01 0.645E+01 0.535E+00 0.480E+01 0.124E-03 0.274E-03 -.819E-03 -.504E+02 0.391E+02 -.237E+03 0.553E+02 -.435E+02 0.242E+03 -.496E+01 0.439E+01 -.511E+01 0.146E-03 0.279E-03 -.113E-02 -.329E+02 0.177E+02 -.129E+02 0.392E+02 -.200E+02 0.912E+01 -.633E+01 0.223E+01 0.374E+01 0.307E-03 0.165E-03 -.773E-03 -.504E+02 0.391E+02 -.237E+03 0.553E+02 -.435E+02 0.242E+03 -.496E+01 0.439E+01 -.511E+01 0.146E-03 0.289E-03 -.112E-02 -.329E+02 0.177E+02 -.129E+02 0.392E+02 -.200E+02 0.912E+01 -.633E+01 0.223E+01 0.374E+01 0.305E-03 0.285E-03 -.493E-03 ----------------------------------------------------------------------------------------------- 0.144E+02 0.470E+02 0.878E+02 -.796E-12 0.654E-12 -.673E-11 -.144E+02 -.471E+02 -.880E+02 0.158E-01 0.138E-01 0.245E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09693 -0.10669 15.10761 0.028805 -0.008893 -0.019175 3.50830 4.84361 15.10761 0.028805 -0.008893 -0.019175 6.87232 9.10427 21.21656 -0.042536 -0.015455 -0.024929 3.26709 4.15398 21.21656 -0.042536 -0.015455 -0.024929 3.13154 8.11727 18.87873 -0.005102 -0.061731 0.073058 3.86583 1.66233 12.58472 0.037341 -0.157987 -0.149659 6.73677 3.16697 18.87873 -0.005102 -0.061731 0.073058 0.26059 6.61263 12.58472 0.037341 -0.157987 -0.149659 0.77033 2.35737 18.71231 0.013478 -0.002309 -0.044853 6.42792 7.64143 12.39271 -0.014378 0.034018 -0.017641 4.37556 7.30766 18.71231 0.013478 -0.002309 -0.044853 2.82269 2.69113 12.39271 -0.014378 0.034018 -0.017641 3.18793 8.74929 20.29530 -0.007285 0.015903 -0.036511 3.85828 0.60942 11.59681 0.013037 0.080899 0.062252 6.79317 3.79899 20.29530 -0.007285 0.015903 -0.036511 0.25305 5.55971 11.59681 0.013037 0.080899 0.062252 3.04011 9.18005 17.90480 -0.017135 0.005205 -0.034916 3.62708 1.02310 13.99691 -0.005039 -0.009668 0.071971 6.64535 4.22975 17.90480 -0.017135 0.005205 -0.034916 0.02185 5.97340 13.99691 -0.005039 -0.009668 0.071971 1.96540 7.18481 18.87748 0.054277 0.080434 -0.026008 5.21660 2.34301 12.69201 -0.037242 -0.009836 0.023144 5.57064 2.23452 18.87748 0.054277 0.080434 -0.026008 1.61136 7.29331 12.69201 -0.037242 -0.009836 0.023144 1.35535 0.77655 16.35088 -0.037986 -0.000774 0.039917 5.40498 8.94121 14.32451 -0.081357 0.002328 0.009769 4.96058 5.72684 16.35088 -0.037986 -0.000774 0.039917 1.79974 3.99092 14.32451 -0.081357 0.002328 0.009769 2.16648 4.92171 16.90505 0.024626 0.064213 -0.029222 4.84258 4.79725 13.64626 0.011405 -0.037965 0.021238 5.77171 -0.02859 16.90505 0.024626 0.064213 -0.029222 1.23735 9.74754 13.64626 0.011405 -0.037965 0.021238 0.54193 7.83686 15.78848 -0.028935 -0.028088 -0.025943 6.62734 1.93177 14.74429 -0.039393 -0.020719 -0.035154 4.14717 2.88656 15.78848 -0.028935 -0.028088 -0.025943 3.02210 6.88206 14.74429 -0.039393 -0.020719 -0.035154 1.12852 0.59815 20.57320 -0.000904 0.075822 -0.031928 1.26153 7.91669 21.90663 -0.000711 -0.033673 0.007479 4.73375 5.54845 20.57320 -0.000904 0.075822 -0.031928 4.86676 2.96639 21.90663 -0.000711 -0.033673 0.007479 1.63301 5.37615 20.78686 0.020817 0.031814 -0.003540 1.96857 2.71810 22.09402 0.012526 0.051930 0.040408 5.23825 0.42586 20.78686 0.020817 0.031814 -0.003540 5.57381 7.66839 22.09402 0.012526 0.051930 0.040408 3.38755 5.14059 23.11367 -0.007764 -0.018662 0.013455 3.20152 3.19678 19.47761 0.018817 -0.026084 -0.063059 6.99278 0.19030 23.11367 -0.007764 -0.018662 0.013455 6.80676 8.14707 19.47761 0.018817 -0.026084 -0.063059 1.07878 1.41381 17.03605 0.007895 -0.016007 0.002342 5.72436 8.41888 13.49067 -0.003222 0.018519 0.012391 4.68401 6.36411 17.03605 0.007895 -0.016007 0.002342 2.11913 3.46858 13.49067 -0.003222 0.018519 0.012391 1.98188 0.16907 16.79556 -0.010268 0.024996 0.001801 4.72453 9.63248 14.05017 0.006188 -0.029852 -0.004226 5.58712 5.11936 16.79556 -0.010268 0.024996 0.001801 1.11929 4.68218 14.05017 0.006188 -0.029852 -0.004226 1.40770 4.48782 16.46711 -0.025951 -0.033299 -0.017098 5.72491 5.25359 13.75143 -0.003427 -0.010874 -0.003585 5.01293 9.43812 16.46711 -0.025951 -0.033299 -0.017098 2.11967 0.30329 13.75143 -0.003427 -0.010874 -0.003585 1.86133 5.83568 17.07007 -0.042355 -0.005711 -0.014873 4.98625 3.98880 13.07899 -0.007872 0.043998 0.033967 5.46657 0.88539 17.07007 -0.042355 -0.005711 -0.014873 1.38102 8.93910 13.07899 -0.007872 0.043998 0.033967 1.49329 7.76669 15.53113 0.076305 0.012464 0.040084 6.07410 2.03809 13.85231 0.020463 0.016082 0.023629 5.09853 2.81639 15.53113 0.076305 0.012464 0.040084 2.46887 6.98838 13.85231 0.020463 0.016082 0.023629 0.16299 7.12054 15.16236 0.000079 0.037432 0.023620 0.23402 2.45466 14.58912 0.010629 0.009957 -0.010542 3.76823 2.17025 15.16236 0.000079 0.037432 0.023620 3.83926 7.40496 14.58912 0.010629 0.009957 -0.010542 0.94147 1.20225 19.76990 0.029063 -0.057040 0.056407 1.16079 6.96452 21.64584 0.005796 0.073391 0.107892 4.54670 6.15254 19.76990 0.029063 -0.057040 0.056407 4.76603 2.01422 21.64584 0.005796 0.073391 0.107892 1.94231 0.07113 20.33530 0.027805 0.013676 0.002463 2.07256 8.18943 21.37795 -0.009198 -0.025270 0.001390 5.54755 5.02143 20.33530 0.027805 0.013676 0.002463 5.67779 3.23913 21.37795 -0.009198 -0.025270 0.001390 0.83319 4.79933 20.55978 0.034473 -0.005816 -0.024465 1.14608 3.01486 22.51714 -0.031717 -0.000605 0.004646 4.43842 -0.15096 20.55978 0.034473 -0.005816 -0.024465 4.75132 7.96516 22.51714 -0.031717 -0.000605 0.004646 1.79121 5.96417 19.98173 0.001254 0.013326 -0.031413 1.68740 1.93343 21.53900 0.020631 -0.071098 -0.035352 5.39645 1.01387 19.98173 0.001254 0.013326 -0.031413 5.29263 6.88373 21.53900 0.020631 -0.071098 -0.035352 2.58211 5.39911 23.59627 0.034183 0.020652 0.017754 2.41884 3.12754 18.88511 0.006849 -0.001588 -0.017157 6.18734 0.44881 23.59627 0.034183 0.020652 0.017754 6.02408 8.07784 18.88511 0.006849 -0.001588 -0.017157 0.33898 -0.31969 23.73098 -0.034794 -0.017090 0.021935 0.41069 7.85937 18.98914 -0.022173 -0.020966 -0.011764 3.94422 4.63061 23.73098 -0.034794 -0.017090 0.021935 4.01592 2.90908 18.98914 -0.022173 -0.020966 -0.011764 ----------------------------------------------------------------------------------- total drift: -0.003501 -0.003059 0.003250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5120527353 eV energy without entropy= -504.4959127561 energy(sigma->0) = -504.50398275 d Force = 0.9864777E-03[-0.126E-04, 0.199E-02] d Energy = 0.9922663E-03-0.579E-05 d Force =-0.6637350E+01[-0.663E+01,-0.665E+01] d Ewald =-0.6637351E+01 0.888E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5890858E-03 (-0.1552128E+00) number of electron 319.9999991 magnetization augmentation part 24.2873153 magnetization free energy = -0.499300525875E+03 energy without entropy= -0.499285776656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4363976E-02 (-0.3166288E-02) number of electron 319.9999991 magnetization augmentation part 24.2596455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5132 0.5132 free energy = -0.499304889852E+03 energy without entropy= -0.499284431514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1740089E-03 (-0.7105914E-03) number of electron 319.9999991 magnetization augmentation part 24.3031832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.2027 0.2102 free energy = -0.499305063861E+03 energy without entropy= -0.499295788134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2023618E-02 (-0.9743139E-04) number of electron 319.9999991 magnetization augmentation part 24.2830617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 1.4672 0.7676 0.2108 free energy = -0.499303040243E+03 energy without entropy= -0.499287025764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6411886E-03 (-0.1117604E-02) number of electron 319.9999991 magnetization augmentation part 24.2834445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 2.0747 0.9761 0.2123 0.2123 free energy = -0.499303681431E+03 energy without entropy= -0.499288075880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6983650E-03 (-0.2237086E-03) number of electron 319.9999991 magnetization augmentation part 24.2827921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 2.2652 0.9772 0.9772 0.2194 0.2194 free energy = -0.499302983066E+03 energy without entropy= -0.499286806957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2998728E-05 (-0.2608805E-04) number of electron 319.9999991 magnetization augmentation part 24.2824994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 2.2569 1.1277 1.1277 0.8031 0.2200 0.2200 free energy = -0.499302980068E+03 energy without entropy= -0.499286708132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1540138E-06 (-0.1798753E-05) number of electron 319.9999991 magnetization augmentation part 24.2824994 magnetization free energy = -0.499302979914E+03 energy without entropy= -0.499286908072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5334 2 -41.5335 3 -44.5028 4 -44.5028 5 -99.8741 6 -96.0187 7 -99.8741 8 -96.0189 9 -79.6258 10 -75.7221 11 -79.6258 12 -75.7219 13 -79.8675 14 -75.3215 15 -79.8675 16 -75.3219 17 -79.2050 18 -76.1528 19 -79.2050 20 -76.1527 21 -79.5888 22 -75.9612 23 -79.5888 24 -75.9615 25 -78.4030 26 -77.0365 27 -78.4030 28 -77.0366 29 -78.7318 30 -76.5086 31 -78.7318 32 -76.5086 33 -77.4468 34 -77.4189 35 -77.4468 36 -77.4189 37 -80.5324 38 -80.5073 39 -80.5324 40 -80.5073 41 -80.5060 42 -80.8402 43 -80.5060 44 -80.8402 45 -81.7748 46 -79.8385 47 -81.7748 48 -79.8385 49 -42.3462 50 -39.5621 51 -42.3462 52 -39.5622 53 -42.1260 54 -40.1601 55 -42.1260 56 -40.1601 57 -42.4276 58 -39.7810 59 -42.4276 60 -39.7810 61 -42.5147 62 -39.7101 63 -42.5147 64 -39.7100 65 -41.1506 66 -39.6445 67 -41.1506 68 -39.6444 69 -40.2056 70 -41.1830 71 -40.2056 72 -41.1830 73 -43.2977 74 -44.0485 75 -43.2977 76 -44.0485 77 -43.8543 78 -43.7000 79 -43.8543 80 -43.7000 81 -43.5027 82 -44.9469 83 -43.5027 84 -44.9469 85 -43.5333 86 -43.8442 87 -43.5333 88 -43.8442 89 -45.6085 90 -43.2546 91 -45.6085 92 -43.2546 93 -45.5055 94 -43.1065 95 -45.5055 96 -43.1065 E-fermi : -1.8435 XC(G=0): -4.3280 alpha+bet : -3.1374 Fermi energy: -1.8434731676 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3112 2.00000 2 -28.2945 2.00000 3 -26.4466 2.00000 4 -26.4401 2.00000 5 -25.6119 2.00000 6 -25.5738 2.00000 7 -25.3250 2.00000 8 -25.3200 2.00000 9 -25.2264 2.00000 10 -25.0367 2.00000 11 -24.9139 2.00000 12 -24.9050 2.00000 13 -24.5095 2.00000 14 -24.5053 2.00000 15 -24.4401 2.00000 16 -24.4201 2.00000 17 -24.1554 2.00000 18 -24.1425 2.00000 19 -24.1341 2.00000 20 -24.1065 2.00000 21 -23.9661 2.00000 22 -23.8575 2.00000 23 -23.4606 2.00000 24 -23.4473 2.00000 25 -23.1595 2.00000 26 -23.1452 2.00000 27 -22.1803 2.00000 28 -22.1697 2.00000 29 -21.8503 2.00000 30 -21.8465 2.00000 31 -21.5818 2.00000 32 -21.4923 2.00000 33 -21.2013 2.00000 34 -21.1082 2.00000 35 -20.3483 2.00000 36 -20.3100 2.00000 37 -20.2804 2.00000 38 -20.2453 2.00000 39 -20.1312 2.00000 40 -20.0407 2.00000 41 -14.6349 2.00000 42 -14.3292 2.00000 43 -14.3125 2.00000 44 -14.2162 2.00000 45 -13.6476 2.00000 46 -13.4818 2.00000 47 -13.2935 2.00000 48 -13.2373 2.00000 49 -13.1499 2.00000 50 -12.8116 2.00000 51 -12.7684 2.00000 52 -12.6765 2.00000 53 -12.5403 2.00000 54 -12.5193 2.00000 55 -11.8539 2.00000 56 -11.7153 2.00000 57 -11.5976 2.00000 58 -11.4766 2.00000 59 -11.3872 2.00000 60 -11.3418 2.00000 61 -11.2876 2.00000 62 -11.2820 2.00000 63 -11.1798 2.00000 64 -10.9946 2.00000 65 -10.8456 2.00000 66 -10.8310 2.00000 67 -10.6173 2.00000 68 -10.6095 2.00000 69 -10.4873 2.00000 70 -10.3580 2.00000 71 -10.1949 2.00000 72 -10.0681 2.00000 73 -10.0222 2.00000 74 -9.9719 2.00000 75 -9.9263 2.00000 76 -9.8904 2.00000 77 -9.8727 2.00000 78 -9.7436 2.00000 79 -9.6207 2.00000 80 -9.5984 2.00000 81 -9.5670 2.00000 82 -9.4408 2.00000 83 -9.4365 2.00000 84 -9.3527 2.00000 85 -9.1400 2.00000 86 -8.7037 2.00000 87 -8.6506 2.00000 88 -8.5425 2.00000 89 -8.5319 2.00000 90 -8.3830 2.00000 91 -8.3403 2.00000 92 -8.3004 2.00000 93 -8.2426 2.00000 94 -8.1951 2.00000 95 -8.1500 2.00000 96 -8.1429 2.00000 97 -8.0344 2.00000 98 -8.0166 2.00000 99 -7.9145 2.00000 100 -7.8227 2.00000 101 -7.7939 2.00000 102 -7.7302 2.00000 103 -7.7135 2.00000 104 -7.6824 2.00000 105 -7.6510 2.00000 106 -7.6505 2.00000 107 -7.6046 2.00000 108 -7.5516 2.00000 109 -7.5470 2.00000 110 -7.5382 2.00000 111 -7.5083 2.00000 112 -7.4895 2.00000 113 -7.4643 2.00000 114 -7.2644 2.00000 115 -7.1007 2.00000 116 -6.9658 2.00000 117 -6.7977 2.00000 118 -6.7966 2.00000 119 -6.7077 2.00000 120 -6.6843 2.00000 121 -6.6487 2.00000 122 -6.6184 2.00000 123 -6.4959 2.00000 124 -6.4078 2.00000 125 -6.2793 2.00000 126 -6.1218 2.00000 127 -6.0153 2.00000 128 -6.0120 2.00000 129 -5.9226 2.00000 130 -5.9147 2.00000 131 -5.8883 2.00000 132 -5.8125 2.00000 133 -5.5370 2.00000 134 -5.4751 2.00000 135 -5.2733 2.00000 136 -5.2539 2.00000 137 -4.9807 2.00000 138 -4.9248 2.00000 139 -4.8743 2.00000 140 -4.7183 2.00000 141 -4.5663 2.00000 142 -4.4321 2.00000 143 -4.4074 2.00000 144 -4.3158 2.00000 145 -4.2173 2.00000 146 -4.1754 2.00000 147 -3.9345 2.00000 148 -3.8934 2.00000 149 -3.7822 2.00000 150 -3.7758 2.00000 151 -3.6824 2.00000 152 -3.6794 2.00000 153 -3.4454 2.00000 154 -3.3912 2.00000 155 -2.4891 2.00000 156 -2.4019 2.00000 157 -2.2022 2.00000 158 -2.1174 2.00000 159 -1.9198 1.96909 160 -1.8875 1.78719 161 -1.8400 0.92079 162 -0.7388 0.00000 163 -0.0184 0.00000 164 0.0145 0.00000 165 0.6684 0.00000 166 0.9756 0.00000 167 1.3839 0.00000 168 1.5710 0.00000 169 1.7073 0.00000 170 1.7647 0.00000 171 2.0632 0.00000 172 2.1231 0.00000 173 2.4240 0.00000 174 2.4701 0.00000 175 2.6443 0.00000 176 2.7367 0.00000 177 2.7423 0.00000 178 2.8212 0.00000 179 2.9684 0.00000 180 3.0611 0.00000 181 3.0970 0.00000 182 3.1301 0.00000 183 3.1424 0.00000 184 3.3260 0.00000 185 3.3288 0.00000 186 3.4556 0.00000 187 3.5290 0.00000 188 3.6257 0.00000 189 3.6459 0.00000 190 3.7775 0.00000 191 3.7861 0.00000 192 3.9805 0.00000 193 3.9830 0.00000 194 4.1719 0.00000 195 4.2050 0.00000 196 4.2244 0.00000 197 4.2496 0.00000 198 4.3593 0.00000 199 4.4605 0.00000 200 4.4863 0.00000 201 4.5820 0.00000 202 4.7451 0.00000 203 4.9129 0.00000 204 4.9572 0.00000 205 4.9880 0.00000 206 5.0204 0.00000 207 5.1166 0.00000 208 5.1858 0.00000 209 5.2963 0.00000 210 5.3026 0.00000 211 5.3655 0.00000 212 5.4133 0.00000 213 5.4627 0.00000 214 5.5407 0.00000 215 5.5719 0.00000 216 5.6351 0.00000 217 5.6862 0.00000 218 5.7083 0.00000 219 5.7478 0.00000 220 5.8075 0.00000 221 5.8326 0.00000 222 5.8591 0.00000 223 5.9464 0.00000 224 6.0097 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3049 2.00000 2 -28.2965 2.00000 3 -26.4448 2.00000 4 -26.4415 2.00000 5 -25.6028 2.00000 6 -25.5836 2.00000 7 -25.3295 2.00000 8 -25.3261 2.00000 9 -25.1803 2.00000 10 -25.0826 2.00000 11 -24.9258 2.00000 12 -24.9199 2.00000 13 -24.5527 2.00000 14 -24.5451 2.00000 15 -24.4344 2.00000 16 -24.4244 2.00000 17 -24.1954 2.00000 18 -24.1877 2.00000 19 -24.0408 2.00000 20 -24.0208 2.00000 21 -23.9221 2.00000 22 -23.8559 2.00000 23 -23.4606 2.00000 24 -23.4539 2.00000 25 -23.1547 2.00000 26 -23.1473 2.00000 27 -22.1755 2.00000 28 -22.1698 2.00000 29 -21.8721 2.00000 30 -21.8685 2.00000 31 -21.5416 2.00000 32 -21.4955 2.00000 33 -21.1752 2.00000 34 -21.1316 2.00000 35 -20.3301 2.00000 36 -20.3093 2.00000 37 -20.2886 2.00000 38 -20.2727 2.00000 39 -20.1009 2.00000 40 -20.0561 2.00000 41 -14.6121 2.00000 42 -14.4333 2.00000 43 -14.3231 2.00000 44 -14.3165 2.00000 45 -13.6381 2.00000 46 -13.5418 2.00000 47 -13.2855 2.00000 48 -13.2359 2.00000 49 -12.9937 2.00000 50 -12.9921 2.00000 51 -12.8980 2.00000 52 -12.7528 2.00000 53 -12.4732 2.00000 54 -12.3544 2.00000 55 -11.8235 2.00000 56 -11.7923 2.00000 57 -11.5016 2.00000 58 -11.4596 2.00000 59 -11.3147 2.00000 60 -11.2984 2.00000 61 -11.1915 2.00000 62 -11.1887 2.00000 63 -11.0853 2.00000 64 -10.9661 2.00000 65 -10.8304 2.00000 66 -10.7291 2.00000 67 -10.7168 2.00000 68 -10.6357 2.00000 69 -10.5189 2.00000 70 -10.4360 2.00000 71 -10.1507 2.00000 72 -10.0358 2.00000 73 -9.9721 2.00000 74 -9.9625 2.00000 75 -9.9548 2.00000 76 -9.8716 2.00000 77 -9.7901 2.00000 78 -9.7797 2.00000 79 -9.6949 2.00000 80 -9.6397 2.00000 81 -9.5417 2.00000 82 -9.4561 2.00000 83 -9.4105 2.00000 84 -9.3252 2.00000 85 -9.1008 2.00000 86 -8.8150 2.00000 87 -8.6629 2.00000 88 -8.5635 2.00000 89 -8.5186 2.00000 90 -8.4109 2.00000 91 -8.3502 2.00000 92 -8.3155 2.00000 93 -8.2175 2.00000 94 -8.1909 2.00000 95 -8.0957 2.00000 96 -8.0840 2.00000 97 -8.0004 2.00000 98 -7.9939 2.00000 99 -7.9401 2.00000 100 -7.9199 2.00000 101 -7.8414 2.00000 102 -7.8275 2.00000 103 -7.7748 2.00000 104 -7.7242 2.00000 105 -7.7056 2.00000 106 -7.6250 2.00000 107 -7.6104 2.00000 108 -7.5498 2.00000 109 -7.5374 2.00000 110 -7.5179 2.00000 111 -7.4650 2.00000 112 -7.4642 2.00000 113 -7.4369 2.00000 114 -7.3723 2.00000 115 -7.0238 2.00000 116 -6.9917 2.00000 117 -6.7946 2.00000 118 -6.7859 2.00000 119 -6.6928 2.00000 120 -6.6729 2.00000 121 -6.6623 2.00000 122 -6.6413 2.00000 123 -6.3823 2.00000 124 -6.3813 2.00000 125 -6.2272 2.00000 126 -6.1664 2.00000 127 -6.1296 2.00000 128 -6.0542 2.00000 129 -5.9256 2.00000 130 -5.9206 2.00000 131 -5.8964 2.00000 132 -5.8944 2.00000 133 -5.5702 2.00000 134 -5.5189 2.00000 135 -5.2548 2.00000 136 -5.2386 2.00000 137 -4.9823 2.00000 138 -4.9533 2.00000 139 -4.8706 2.00000 140 -4.7967 2.00000 141 -4.5262 2.00000 142 -4.4703 2.00000 143 -4.3447 2.00000 144 -4.2993 2.00000 145 -4.2284 2.00000 146 -4.2281 2.00000 147 -3.9200 2.00000 148 -3.9127 2.00000 149 -3.7733 2.00000 150 -3.7590 2.00000 151 -3.6985 2.00000 152 -3.6920 2.00000 153 -3.4218 2.00000 154 -3.3931 2.00000 155 -2.4593 2.00000 156 -2.4168 2.00000 157 -2.1772 2.00000 158 -2.1358 2.00000 159 -1.9181 1.96522 160 -1.9019 1.90182 161 -1.4935 0.00000 162 -0.7453 0.00000 163 -0.1496 0.00000 164 0.2422 0.00000 165 0.4784 0.00000 166 0.7473 0.00000 167 1.1917 0.00000 168 1.4801 0.00000 169 1.5463 0.00000 170 1.9416 0.00000 171 2.1223 0.00000 172 2.3087 0.00000 173 2.3829 0.00000 174 2.5531 0.00000 175 2.6223 0.00000 176 2.7097 0.00000 177 2.8255 0.00000 178 2.8565 0.00000 179 3.0693 0.00000 180 3.1119 0.00000 181 3.1834 0.00000 182 3.2628 0.00000 183 3.2955 0.00000 184 3.3375 0.00000 185 3.3661 0.00000 186 3.3901 0.00000 187 3.5075 0.00000 188 3.6783 0.00000 189 3.7760 0.00000 190 3.7816 0.00000 191 3.8515 0.00000 192 3.8927 0.00000 193 4.0180 0.00000 194 4.1000 0.00000 195 4.1368 0.00000 196 4.3060 0.00000 197 4.4442 0.00000 198 4.4724 0.00000 199 4.5124 0.00000 200 4.5870 0.00000 201 4.6368 0.00000 202 4.6844 0.00000 203 4.7657 0.00000 204 4.7877 0.00000 205 4.8250 0.00000 206 4.9994 0.00000 207 5.0333 0.00000 208 5.1559 0.00000 209 5.1645 0.00000 210 5.2480 0.00000 211 5.3732 0.00000 212 5.4085 0.00000 213 5.4334 0.00000 214 5.4918 0.00000 215 5.5681 0.00000 216 5.5744 0.00000 217 5.6814 0.00000 218 5.7246 0.00000 219 5.7843 0.00000 220 5.7865 0.00000 221 5.9013 0.00000 222 5.9220 0.00000 223 5.9887 0.00000 224 6.0674 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3029 2.00000 2 -28.3029 2.00000 3 -26.4433 2.00000 4 -26.4433 2.00000 5 -25.5900 2.00000 6 -25.5900 2.00000 7 -25.3553 2.00000 8 -25.3553 2.00000 9 -25.0816 2.00000 10 -25.0816 2.00000 11 -24.9327 2.00000 12 -24.9327 2.00000 13 -24.5078 2.00000 14 -24.5078 2.00000 15 -24.4301 2.00000 16 -24.4301 2.00000 17 -24.1536 2.00000 18 -24.1536 2.00000 19 -24.1174 2.00000 20 -24.1174 2.00000 21 -23.9055 2.00000 22 -23.9055 2.00000 23 -23.4543 2.00000 24 -23.4543 2.00000 25 -23.1530 2.00000 26 -23.1530 2.00000 27 -22.1754 2.00000 28 -22.1754 2.00000 29 -21.8487 2.00000 30 -21.8487 2.00000 31 -21.5359 2.00000 32 -21.5359 2.00000 33 -21.1587 2.00000 34 -21.1587 2.00000 35 -20.3248 2.00000 36 -20.3248 2.00000 37 -20.2630 2.00000 38 -20.2630 2.00000 39 -20.0865 2.00000 40 -20.0865 2.00000 41 -14.4809 2.00000 42 -14.4809 2.00000 43 -14.3198 2.00000 44 -14.3198 2.00000 45 -13.3940 2.00000 46 -13.3940 2.00000 47 -13.3183 2.00000 48 -13.3183 2.00000 49 -13.0480 2.00000 50 -13.0480 2.00000 51 -12.7443 2.00000 52 -12.7443 2.00000 53 -12.5627 2.00000 54 -12.5627 2.00000 55 -11.6863 2.00000 56 -11.6863 2.00000 57 -11.5388 2.00000 58 -11.5388 2.00000 59 -11.4056 2.00000 60 -11.4056 2.00000 61 -11.2427 2.00000 62 -11.2427 2.00000 63 -11.0985 2.00000 64 -11.0985 2.00000 65 -10.7787 2.00000 66 -10.7787 2.00000 67 -10.6638 2.00000 68 -10.6638 2.00000 69 -10.5696 2.00000 70 -10.5696 2.00000 71 -10.0903 2.00000 72 -10.0903 2.00000 73 -10.0022 2.00000 74 -10.0021 2.00000 75 -9.8707 2.00000 76 -9.8707 2.00000 77 -9.6659 2.00000 78 -9.6659 2.00000 79 -9.6202 2.00000 80 -9.6202 2.00000 81 -9.5866 2.00000 82 -9.5866 2.00000 83 -9.4201 2.00000 84 -9.4201 2.00000 85 -8.9562 2.00000 86 -8.9562 2.00000 87 -8.5957 2.00000 88 -8.5957 2.00000 89 -8.4162 2.00000 90 -8.4162 2.00000 91 -8.3129 2.00000 92 -8.3128 2.00000 93 -8.2552 2.00000 94 -8.2552 2.00000 95 -8.1132 2.00000 96 -8.1132 2.00000 97 -8.0082 2.00000 98 -8.0082 2.00000 99 -7.8734 2.00000 100 -7.8734 2.00000 101 -7.7944 2.00000 102 -7.7944 2.00000 103 -7.6400 2.00000 104 -7.6400 2.00000 105 -7.6164 2.00000 106 -7.6164 2.00000 107 -7.5785 2.00000 108 -7.5785 2.00000 109 -7.5384 2.00000 110 -7.5384 2.00000 111 -7.5276 2.00000 112 -7.5276 2.00000 113 -7.3900 2.00000 114 -7.3900 2.00000 115 -7.0767 2.00000 116 -7.0767 2.00000 117 -6.8569 2.00000 118 -6.8569 2.00000 119 -6.6823 2.00000 120 -6.6823 2.00000 121 -6.6234 2.00000 122 -6.6234 2.00000 123 -6.4213 2.00000 124 -6.4212 2.00000 125 -6.1226 2.00000 126 -6.1225 2.00000 127 -6.0678 2.00000 128 -6.0678 2.00000 129 -5.9230 2.00000 130 -5.9230 2.00000 131 -5.8506 2.00000 132 -5.8506 2.00000 133 -5.4964 2.00000 134 -5.4964 2.00000 135 -5.2720 2.00000 136 -5.2720 2.00000 137 -4.9557 2.00000 138 -4.9557 2.00000 139 -4.7750 2.00000 140 -4.7750 2.00000 141 -4.4909 2.00000 142 -4.4909 2.00000 143 -4.3615 2.00000 144 -4.3615 2.00000 145 -4.2295 2.00000 146 -4.2295 2.00000 147 -3.9134 2.00000 148 -3.9134 2.00000 149 -3.7542 2.00000 150 -3.7542 2.00000 151 -3.7096 2.00000 152 -3.7096 2.00000 153 -3.4134 2.00000 154 -3.4134 2.00000 155 -2.4406 2.00000 156 -2.4406 2.00000 157 -2.1590 2.00000 158 -2.1589 2.00000 159 -1.9069 1.92733 160 -1.9069 1.92716 161 -1.4548 0.00000 162 -1.4548 0.00000 163 0.3476 0.00000 164 0.3476 0.00000 165 0.9789 0.00000 166 0.9789 0.00000 167 1.1899 0.00000 168 1.1899 0.00000 169 1.5843 0.00000 170 1.5843 0.00000 171 1.9240 0.00000 172 1.9240 0.00000 173 2.3978 0.00000 174 2.3978 0.00000 175 2.7757 0.00000 176 2.7757 0.00000 177 2.8943 0.00000 178 2.8943 0.00000 179 3.1239 0.00000 180 3.1239 0.00000 181 3.1602 0.00000 182 3.1602 0.00000 183 3.2506 0.00000 184 3.2506 0.00000 185 3.4193 0.00000 186 3.4193 0.00000 187 3.6175 0.00000 188 3.6175 0.00000 189 3.7115 0.00000 190 3.7115 0.00000 191 3.9174 0.00000 192 3.9174 0.00000 193 4.2144 0.00000 194 4.2145 0.00000 195 4.2541 0.00000 196 4.2542 0.00000 197 4.3448 0.00000 198 4.3448 0.00000 199 4.4655 0.00000 200 4.4655 0.00000 201 4.6582 0.00000 202 4.6584 0.00000 203 4.7839 0.00000 204 4.7840 0.00000 205 4.9175 0.00000 206 4.9175 0.00000 207 5.0107 0.00000 208 5.0107 0.00000 209 5.0549 0.00000 210 5.0549 0.00000 211 5.2970 0.00000 212 5.2971 0.00000 213 5.4742 0.00000 214 5.4744 0.00000 215 5.6211 0.00000 216 5.6213 0.00000 217 5.6649 0.00000 218 5.6649 0.00000 219 5.7381 0.00000 220 5.7382 0.00000 221 5.8596 0.00000 222 5.8596 0.00000 223 5.9073 0.00000 224 5.9073 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3016 2.00000 2 -28.2998 2.00000 3 -26.4438 2.00000 4 -26.4426 2.00000 5 -25.5974 2.00000 6 -25.5798 2.00000 7 -25.3671 2.00000 8 -25.3506 2.00000 9 -25.0822 2.00000 10 -25.0797 2.00000 11 -24.9667 2.00000 12 -24.9189 2.00000 13 -24.5594 2.00000 14 -24.5536 2.00000 15 -24.4298 2.00000 16 -24.4289 2.00000 17 -24.1922 2.00000 18 -24.1905 2.00000 19 -24.0478 2.00000 20 -24.0025 2.00000 21 -23.9237 2.00000 22 -23.8591 2.00000 23 -23.4579 2.00000 24 -23.4564 2.00000 25 -23.1575 2.00000 26 -23.1447 2.00000 27 -22.1745 2.00000 28 -22.1710 2.00000 29 -21.8784 2.00000 30 -21.8655 2.00000 31 -21.5347 2.00000 32 -21.4923 2.00000 33 -21.1883 2.00000 34 -21.1248 2.00000 35 -20.3320 2.00000 36 -20.3109 2.00000 37 -20.2835 2.00000 38 -20.2754 2.00000 39 -20.1002 2.00000 40 -20.0556 2.00000 41 -14.5656 2.00000 42 -14.5154 2.00000 43 -14.3251 2.00000 44 -14.3158 2.00000 45 -13.5387 2.00000 46 -13.4162 2.00000 47 -13.3127 2.00000 48 -13.2912 2.00000 49 -13.0826 2.00000 50 -13.0571 2.00000 51 -12.8736 2.00000 52 -12.7765 2.00000 53 -12.5302 2.00000 54 -12.3434 2.00000 55 -11.7099 2.00000 56 -11.6414 2.00000 57 -11.5337 2.00000 58 -11.5210 2.00000 59 -11.4116 2.00000 60 -11.2578 2.00000 61 -11.2404 2.00000 62 -11.1525 2.00000 63 -11.0170 2.00000 64 -11.0136 2.00000 65 -10.8325 2.00000 66 -10.7572 2.00000 67 -10.7221 2.00000 68 -10.6274 2.00000 69 -10.5539 2.00000 70 -10.4749 2.00000 71 -10.0711 2.00000 72 -10.0247 2.00000 73 -9.9921 2.00000 74 -9.9599 2.00000 75 -9.9166 2.00000 76 -9.8892 2.00000 77 -9.8090 2.00000 78 -9.7219 2.00000 79 -9.6945 2.00000 80 -9.5837 2.00000 81 -9.5613 2.00000 82 -9.5164 2.00000 83 -9.4071 2.00000 84 -9.3274 2.00000 85 -9.0246 2.00000 86 -9.0205 2.00000 87 -8.6764 2.00000 88 -8.5313 2.00000 89 -8.4861 2.00000 90 -8.4341 2.00000 91 -8.3917 2.00000 92 -8.3208 2.00000 93 -8.2117 2.00000 94 -8.1661 2.00000 95 -8.1288 2.00000 96 -8.0658 2.00000 97 -8.0134 2.00000 98 -7.9733 2.00000 99 -7.9460 2.00000 100 -7.9000 2.00000 101 -7.8173 2.00000 102 -7.7812 2.00000 103 -7.6962 2.00000 104 -7.6961 2.00000 105 -7.6612 2.00000 106 -7.6459 2.00000 107 -7.5744 2.00000 108 -7.5712 2.00000 109 -7.5372 2.00000 110 -7.5177 2.00000 111 -7.4725 2.00000 112 -7.4527 2.00000 113 -7.4131 2.00000 114 -7.4002 2.00000 115 -7.1162 2.00000 116 -7.0609 2.00000 117 -6.8905 2.00000 118 -6.8020 2.00000 119 -6.6918 2.00000 120 -6.6599 2.00000 121 -6.6407 2.00000 122 -6.5652 2.00000 123 -6.4364 2.00000 124 -6.2781 2.00000 125 -6.1997 2.00000 126 -6.1790 2.00000 127 -6.1417 2.00000 128 -6.1137 2.00000 129 -5.9373 2.00000 130 -5.9212 2.00000 131 -5.8904 2.00000 132 -5.8891 2.00000 133 -5.5964 2.00000 134 -5.4794 2.00000 135 -5.2392 2.00000 136 -5.2371 2.00000 137 -4.9766 2.00000 138 -4.9523 2.00000 139 -4.8364 2.00000 140 -4.8326 2.00000 141 -4.5185 2.00000 142 -4.4757 2.00000 143 -4.3641 2.00000 144 -4.3060 2.00000 145 -4.2228 2.00000 146 -4.2145 2.00000 147 -3.9266 2.00000 148 -3.9007 2.00000 149 -3.7919 2.00000 150 -3.7477 2.00000 151 -3.7232 2.00000 152 -3.6851 2.00000 153 -3.4088 2.00000 154 -3.3957 2.00000 155 -2.4742 2.00000 156 -2.4121 2.00000 157 -2.1768 2.00000 158 -2.1283 2.00000 159 -1.9103 1.94144 160 -1.9066 1.92574 161 -1.1759 0.00000 162 -1.1534 0.00000 163 -0.1895 0.00000 164 -0.0014 0.00000 165 0.7900 0.00000 166 0.9609 0.00000 167 1.2741 0.00000 168 1.6514 0.00000 169 1.7320 0.00000 170 1.7972 0.00000 171 1.9945 0.00000 172 2.0317 0.00000 173 2.4697 0.00000 174 2.5575 0.00000 175 2.5748 0.00000 176 2.7543 0.00000 177 2.8029 0.00000 178 2.8422 0.00000 179 2.9576 0.00000 180 3.0107 0.00000 181 3.1796 0.00000 182 3.2416 0.00000 183 3.2740 0.00000 184 3.3364 0.00000 185 3.3654 0.00000 186 3.4020 0.00000 187 3.5559 0.00000 188 3.6078 0.00000 189 3.6516 0.00000 190 3.7471 0.00000 191 3.8509 0.00000 192 3.8693 0.00000 193 4.0098 0.00000 194 4.1640 0.00000 195 4.2432 0.00000 196 4.3157 0.00000 197 4.4087 0.00000 198 4.4883 0.00000 199 4.5113 0.00000 200 4.5138 0.00000 201 4.7087 0.00000 202 4.7777 0.00000 203 4.7948 0.00000 204 4.8961 0.00000 205 4.9457 0.00000 206 5.0100 0.00000 207 5.0400 0.00000 208 5.0881 0.00000 209 5.2339 0.00000 210 5.2345 0.00000 211 5.3001 0.00000 212 5.4257 0.00000 213 5.4730 0.00000 214 5.4831 0.00000 215 5.5435 0.00000 216 5.5817 0.00000 217 5.6522 0.00000 218 5.6614 0.00000 219 5.7129 0.00000 220 5.7770 0.00000 221 5.7910 0.00000 222 5.9067 0.00000 223 5.9257 0.00000 224 5.9693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.000 0.007 -0.004 9.683 30.958 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.917 0.001 -0.000 10.351 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.001 10.351 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.568 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.903 -0.042 -0.003 -0.043 0.022 -0.000 0.005 -0.004 0.010 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.001 -0.009 -0.043 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.022 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.010 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.001 0.020 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289326 Edisp (eV): -5.21352 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78525.52233 78614.91656-85165.14158 -267.82340 578.44854 99.12303 Hartree 83310.54476 83539.65605-77597.45740 -104.28776 265.57462 77.18805 E(xc) -1469.85532 -1470.63026 -1472.73943 -0.94278 1.62724 0.14193 Local ************************158428.69128 331.07029 -764.80005 -176.95737 n-local -844.14669 -838.12227 -852.09827 -1.75087 2.65922 0.96929 augment 205.80472 212.04583 218.02106 2.58078 -5.25405 0.14933 Kinetic 6050.48745 6126.03718 6231.55688 40.51798 -77.93815 0.12579 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70412 -6.77040 -5.76514 0.02759 0.17249 -0.03859 ------------------------------------------------------------------------------------- Total 2.93763 -3.18251 -2.19396 -0.60817 0.48987 0.70147 in kB 2.53577 -2.74715 -1.89383 -0.52497 0.42286 0.60551 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.374E+01 -.318E+01 0.147E+03 -.294E+01 0.310E+01 -.148E+03 -.800E+00 0.731E-01 0.148E+01 -.137E-03 0.100E-04 0.410E-02 0.374E+01 -.318E+01 0.147E+03 -.294E+01 0.310E+01 -.148E+03 -.800E+00 0.731E-01 0.148E+01 -.176E-03 0.291E-03 0.413E-02 0.362E+01 -.256E+01 -.281E+03 -.373E+01 0.195E+01 0.280E+03 0.804E-01 0.628E+00 0.127E+01 0.118E-03 -.403E-04 0.319E-02 0.362E+01 -.256E+01 -.281E+03 -.373E+01 0.195E+01 0.280E+03 0.804E-01 0.628E+00 0.127E+01 0.117E-03 -.381E-04 0.319E-02 -.272E+01 -.121E+02 -.283E+03 0.208E+01 0.138E+02 0.278E+03 0.656E+00 -.163E+01 0.530E+01 -.696E-03 -.153E-02 0.138E-01 0.334E+01 0.714E+01 0.990E+03 -.490E+01 -.958E+01 -.997E+03 0.159E+01 0.244E+01 0.618E+01 0.132E-02 -.653E-03 0.890E-02 -.272E+01 -.121E+02 -.283E+03 0.208E+01 0.138E+02 0.278E+03 0.656E+00 -.163E+01 0.530E+01 -.688E-03 -.151E-02 0.138E-01 0.334E+01 0.714E+01 0.990E+03 -.490E+01 -.958E+01 -.997E+03 0.159E+01 0.244E+01 0.618E+01 0.115E-02 -.647E-03 0.781E-02 -.187E+03 0.108E+03 -.195E+03 0.222E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.881E+01 -.150E-02 0.105E-02 0.147E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.298E+02 0.143E+02 -.795E-03 0.128E-02 0.368E-02 -.187E+03 0.108E+03 -.195E+03 0.222E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.881E+01 -.149E-02 0.104E-02 0.147E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.313E+02 -.298E+02 0.143E+02 -.340E-02 0.480E-02 0.360E-02 -.313E+02 -.992E+02 -.828E+03 0.347E+02 0.112E+03 0.860E+03 -.336E+01 -.126E+02 -.321E+02 -.128E-02 0.861E-03 0.131E-01 -.241E+00 0.218E+03 0.127E+04 0.543E-01 -.257E+03 -.131E+04 0.196E+00 0.386E+02 0.375E+02 0.117E-02 -.377E-02 -.313E-02 -.313E+02 -.992E+02 -.828E+03 0.347E+02 0.112E+03 0.860E+03 -.336E+01 -.126E+02 -.321E+02 -.127E-02 0.867E-03 0.131E-01 -.241E+00 0.218E+03 0.127E+04 0.543E-01 -.257E+03 -.131E+04 0.196E+00 0.386E+02 0.375E+02 0.993E-03 -.205E-03 -.823E-03 0.320E+01 -.189E+03 0.803E+02 -.441E+01 0.226E+03 -.114E+03 0.120E+01 -.370E+02 0.340E+02 -.293E-02 -.329E-02 0.118E-01 0.563E+02 0.116E+03 0.499E+03 -.623E+02 -.130E+03 -.469E+03 0.598E+01 0.144E+02 -.300E+02 0.116E-02 -.244E-02 0.173E-01 0.320E+01 -.189E+03 0.803E+02 -.441E+01 0.226E+03 -.114E+03 0.120E+01 -.370E+02 0.340E+02 -.290E-02 -.323E-02 0.118E-01 0.563E+02 0.116E+03 0.499E+03 -.623E+02 -.130E+03 -.469E+03 0.598E+01 0.144E+02 -.300E+02 0.141E-02 -.136E-02 0.144E-01 0.177E+03 0.143E+03 -.249E+03 -.209E+03 -.170E+03 0.244E+03 0.327E+02 0.271E+02 0.492E+01 0.211E-02 0.125E-02 0.153E-01 -.248E+03 -.906E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.654E+01 0.224E-02 0.831E-03 0.740E-02 0.177E+03 0.143E+03 -.249E+03 -.209E+03 -.170E+03 0.244E+03 0.327E+02 0.271E+02 0.492E+01 0.212E-02 0.126E-02 0.153E-01 -.248E+03 -.906E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.654E+01 -.294E-03 -.777E-03 0.654E-02 -.230E+02 -.244E+02 0.237E+03 0.161E+02 0.262E+02 -.277E+03 0.686E+01 -.184E+01 0.396E+02 -.198E-02 0.265E-02 0.158E-01 0.286E+02 0.361E+02 0.574E+03 -.218E+02 -.464E+02 -.547E+03 -.687E+01 0.102E+02 -.265E+02 -.378E-02 0.813E-04 0.111E-01 -.230E+02 -.244E+02 0.237E+03 0.161E+02 0.262E+02 -.277E+03 0.686E+01 -.184E+01 0.396E+02 -.185E-02 0.281E-02 0.157E-01 0.286E+02 0.361E+02 0.574E+03 -.218E+02 -.464E+02 -.547E+03 -.687E+01 0.102E+02 -.265E+02 -.493E-02 0.131E-02 0.112E-01 -.288E+02 0.347E+02 0.616E+02 0.659E+02 -.531E+02 -.482E+02 -.371E+02 0.184E+02 -.135E+02 -.283E-02 0.258E-02 0.128E-01 0.523E+02 -.597E+02 0.792E+03 -.791E+02 0.719E+02 -.786E+03 0.268E+02 -.122E+02 -.587E+01 0.484E-03 -.692E-03 0.931E-02 -.288E+02 0.347E+02 0.616E+02 0.659E+02 -.531E+02 -.482E+02 -.371E+02 0.184E+02 -.135E+02 -.257E-02 0.230E-02 0.128E-01 0.523E+02 -.597E+02 0.792E+03 -.791E+02 0.719E+02 -.786E+03 0.268E+02 -.122E+02 -.587E+01 -.249E-03 -.261E-02 0.949E-02 0.415E+02 -.215E+02 0.195E+03 -.615E+02 0.383E+02 -.167E+03 0.199E+02 -.168E+02 -.277E+02 -.419E-03 -.103E-02 0.142E-01 -.498E+02 -.901E+01 0.493E+03 0.346E+02 -.650E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.297E-02 0.583E-04 0.102E-01 0.415E+02 -.215E+02 0.195E+03 -.615E+02 0.383E+02 -.167E+03 0.199E+02 -.168E+02 -.277E+02 -.341E-03 -.785E-03 0.151E-01 -.498E+02 -.901E+01 0.493E+03 0.346E+02 -.650E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.324E-02 0.114E-03 0.956E-02 0.459E+01 -.178E+01 -.743E+03 -.215E+02 0.370E+01 0.770E+03 0.170E+02 -.189E+01 -.269E+02 -.141E-02 0.175E-02 0.128E-01 0.118E+02 0.384E+01 -.108E+04 -.280E+02 0.154E+02 0.110E+04 0.163E+02 -.192E+02 -.275E+02 0.139E-02 -.114E-02 0.767E-02 0.459E+01 -.178E+01 -.743E+03 -.215E+02 0.370E+01 0.770E+03 0.170E+02 -.189E+01 -.269E+02 -.140E-02 0.177E-02 0.128E-01 0.118E+02 0.384E+01 -.108E+04 -.280E+02 0.154E+02 0.110E+04 0.163E+02 -.192E+02 -.275E+02 0.139E-02 -.113E-02 0.766E-02 0.789E+01 0.795E+00 -.808E+03 0.605E+01 0.122E+01 0.836E+03 -.140E+02 -.200E+01 -.283E+02 0.559E-02 0.413E-02 0.105E-01 -.312E+02 0.145E+02 -.105E+04 0.681E+02 -.608E+01 0.106E+04 -.369E+02 -.844E+01 -.491E+01 0.726E-03 0.275E-02 0.504E-02 0.789E+01 0.795E+00 -.808E+03 0.605E+01 0.122E+01 0.836E+03 -.140E+02 -.200E+01 -.283E+02 0.559E-02 0.413E-02 0.105E-01 -.312E+02 0.145E+02 -.105E+04 0.681E+02 -.608E+01 0.106E+04 -.369E+02 -.844E+01 -.491E+01 0.726E-03 0.274E-02 0.505E-02 -.106E+02 -.437E+02 -.109E+04 0.221E+02 0.573E+02 0.105E+04 -.116E+02 -.136E+02 0.378E+02 0.375E-02 -.262E-02 0.436E-02 0.806E+01 0.167E+01 -.435E+03 -.827E+01 0.553E+01 0.463E+03 0.205E+00 -.723E+01 -.280E+02 0.296E-03 0.286E-02 0.110E-01 -.106E+02 -.437E+02 -.109E+04 0.221E+02 0.573E+02 0.105E+04 -.116E+02 -.136E+02 0.378E+02 0.375E-02 -.262E-02 0.436E-02 0.806E+01 0.167E+01 -.435E+03 -.827E+01 0.553E+01 0.463E+03 0.205E+00 -.723E+01 -.280E+02 0.295E-03 0.283E-02 0.110E-01 0.131E+02 -.463E+02 -.278E+02 -.155E+02 0.519E+02 0.336E+02 0.241E+01 -.554E+01 -.568E+01 -.328E-04 0.119E-04 0.213E-02 0.383E+01 0.177E+02 0.172E+03 -.200E+01 -.208E+02 -.177E+03 -.183E+01 0.311E+01 0.488E+01 -.528E-03 0.294E-03 0.191E-02 0.131E+02 -.463E+02 -.278E+02 -.155E+02 0.519E+02 0.336E+02 0.241E+01 -.554E+01 -.568E+01 -.252E-04 0.261E-04 0.211E-02 0.383E+01 0.177E+02 0.172E+03 -.200E+01 -.208E+02 -.177E+03 -.183E+01 0.311E+01 0.488E+01 -.815E-03 0.603E-03 0.199E-02 -.440E+02 0.353E+02 -.234E+01 0.494E+02 -.405E+02 0.591E+01 -.531E+01 0.517E+01 -.352E+01 -.182E-04 0.137E-04 0.228E-02 0.375E+02 -.210E+02 0.126E+03 -.424E+02 0.259E+02 -.128E+03 0.489E+01 -.489E+01 0.186E+01 0.132E-05 -.333E-03 0.206E-02 -.440E+02 0.353E+02 -.234E+01 0.494E+02 -.405E+02 0.591E+01 -.531E+01 0.517E+01 -.352E+01 0.168E-05 0.392E-04 0.226E-02 0.375E+02 -.210E+02 0.126E+03 -.424E+02 0.259E+02 -.128E+03 0.489E+01 -.489E+01 0.186E+01 -.157E-03 -.454E-05 0.186E-02 0.592E+02 0.360E+02 0.598E+02 -.655E+02 -.399E+02 -.636E+02 0.628E+01 0.388E+01 0.372E+01 0.205E-04 0.230E-03 0.213E-02 -.382E+02 -.210E+02 0.116E+03 0.446E+02 0.244E+02 -.115E+03 -.644E+01 -.346E+01 -.788E+00 0.162E-03 -.604E-04 0.164E-02 0.592E+02 0.360E+02 0.598E+02 -.655E+02 -.399E+02 -.636E+02 0.628E+01 0.388E+01 0.372E+01 0.502E-04 0.177E-03 0.213E-02 -.382E+02 -.210E+02 0.116E+03 0.446E+02 0.244E+02 -.115E+03 -.644E+01 -.346E+01 -.788E+00 -.774E-04 -.361E-03 0.183E-02 0.272E+02 -.643E+02 -.505E+00 -.297E+02 0.721E+02 0.198E+01 0.244E+01 -.779E+01 -.145E+01 0.151E-04 -.115E-04 0.210E-02 -.133E+02 0.281E+02 0.191E+03 0.143E+02 -.341E+02 -.196E+03 -.961E+00 0.603E+01 0.434E+01 0.272E-03 0.933E-03 0.135E-02 0.272E+02 -.643E+02 -.505E+00 -.297E+02 0.721E+02 0.198E+01 0.244E+01 -.779E+01 -.145E+01 0.342E-04 -.255E-04 0.213E-02 -.133E+02 0.281E+02 0.191E+03 0.143E+02 -.341E+02 -.196E+03 -.961E+00 0.603E+01 0.434E+01 0.630E-04 0.384E-03 0.131E-02 -.671E+02 -.337E+01 0.630E+02 0.748E+02 0.282E+01 -.649E+02 -.760E+01 0.540E+00 0.200E+01 0.915E-04 -.240E-03 0.213E-02 -.267E+01 -.266E+01 0.157E+03 -.156E+00 0.315E+01 -.161E+03 0.282E+01 -.463E+00 0.457E+01 0.661E-03 -.120E-03 0.254E-02 -.671E+02 -.337E+01 0.630E+02 0.748E+02 0.282E+01 -.649E+02 -.760E+01 0.540E+00 0.200E+01 0.133E-03 -.192E-03 0.229E-02 -.267E+01 -.266E+01 0.157E+03 -.156E+00 0.315E+01 -.161E+03 0.282E+01 -.463E+00 0.457E+01 0.432E-03 -.137E-03 0.231E-02 0.311E+02 0.363E+02 0.816E+02 -.336E+02 -.409E+02 -.856E+02 0.255E+01 0.462E+01 0.394E+01 0.872E-04 -.165E-03 0.220E-02 -.609E+02 -.403E+02 0.106E+03 0.676E+02 0.446E+02 -.107E+03 -.675E+01 -.429E+01 0.119E+01 -.747E-04 0.215E-03 0.187E-02 0.311E+02 0.363E+02 0.816E+02 -.336E+02 -.409E+02 -.856E+02 0.255E+01 0.462E+01 0.394E+01 0.820E-04 -.127E-03 0.248E-02 -.609E+02 -.403E+02 0.106E+03 0.676E+02 0.446E+02 -.107E+03 -.675E+01 -.429E+01 0.119E+01 -.981E-04 0.155E-03 0.179E-02 0.435E+01 -.159E+02 -.454E+02 -.558E+01 0.198E+02 0.402E+02 0.127E+01 -.390E+01 0.518E+01 -.228E-03 0.111E-03 0.230E-02 0.164E+02 0.667E+02 -.153E+03 -.172E+02 -.742E+02 0.151E+03 0.840E+00 0.749E+01 0.193E+01 0.213E-03 0.286E-03 0.148E-02 0.435E+01 -.159E+02 -.454E+02 -.558E+01 0.198E+02 0.402E+02 0.127E+01 -.390E+01 0.518E+01 -.228E-03 0.111E-03 0.230E-02 0.164E+02 0.667E+02 -.153E+03 -.172E+02 -.742E+02 0.151E+03 0.840E+00 0.749E+01 0.193E+01 0.213E-03 0.287E-03 0.148E-02 -.495E+02 0.155E+02 -.963E+02 0.556E+02 -.194E+02 0.946E+02 -.607E+01 0.393E+01 0.167E+01 0.212E-04 -.190E-03 0.210E-02 -.485E+02 -.147E+02 -.140E+03 0.542E+02 0.167E+02 0.136E+03 -.579E+01 -.202E+01 0.366E+01 -.164E-03 -.275E-03 0.169E-02 -.495E+02 0.155E+02 -.963E+02 0.556E+02 -.194E+02 0.946E+02 -.607E+01 0.393E+01 0.167E+01 0.223E-04 -.189E-03 0.210E-02 -.485E+02 -.147E+02 -.140E+03 0.542E+02 0.167E+02 0.136E+03 -.579E+01 -.202E+01 0.366E+01 -.164E-03 -.274E-03 0.169E-02 0.418E+02 0.188E+02 -.113E+03 -.472E+02 -.228E+02 0.111E+03 0.549E+01 0.396E+01 0.143E+01 -.364E-04 -.121E-03 0.191E-02 0.694E+02 -.255E+02 -.219E+03 -.765E+02 0.280E+02 0.223E+03 0.705E+01 -.259E+01 -.373E+01 0.136E-03 -.109E-04 0.418E-03 0.418E+02 0.188E+02 -.113E+03 -.472E+02 -.228E+02 0.111E+03 0.549E+01 0.396E+01 0.143E+01 -.366E-04 -.122E-03 0.191E-02 0.694E+02 -.255E+02 -.219E+03 -.765E+02 0.280E+02 0.223E+03 0.705E+01 -.259E+01 -.373E+01 0.137E-03 -.122E-04 0.418E-03 -.383E+01 -.192E+02 -.496E+02 0.497E+01 0.234E+02 0.439E+02 -.118E+01 -.414E+01 0.562E+01 0.269E-03 0.848E-04 0.241E-02 0.849E+01 0.474E+02 -.128E+03 -.104E+02 -.533E+02 0.124E+03 0.191E+01 0.578E+01 0.406E+01 -.530E-04 0.181E-03 0.132E-02 -.383E+01 -.192E+02 -.496E+02 0.497E+01 0.234E+02 0.439E+02 -.118E+01 -.414E+01 0.562E+01 0.269E-03 0.854E-04 0.241E-02 0.849E+01 0.474E+02 -.128E+03 -.104E+02 -.533E+02 0.124E+03 0.191E+01 0.578E+01 0.406E+01 -.527E-04 0.181E-03 0.132E-02 0.708E+02 -.264E+02 -.224E+03 -.777E+02 0.289E+02 0.228E+03 0.696E+01 -.243E+01 -.394E+01 0.303E-03 -.189E-03 -.314E-03 0.387E+02 0.222E+01 -.254E+01 -.452E+02 -.278E+01 -.231E+01 0.649E+01 0.528E+00 0.478E+01 0.177E-03 0.119E-03 0.224E-02 0.708E+02 -.264E+02 -.224E+03 -.777E+02 0.289E+02 0.228E+03 0.696E+01 -.243E+01 -.394E+01 0.303E-03 -.189E-03 -.314E-03 0.387E+02 0.222E+01 -.254E+01 -.452E+02 -.278E+01 -.231E+01 0.649E+01 0.528E+00 0.478E+01 0.179E-03 0.115E-03 0.223E-02 -.499E+02 0.396E+02 -.237E+03 0.548E+02 -.441E+02 0.242E+03 -.492E+01 0.445E+01 -.511E+01 -.315E-03 0.245E-03 -.928E-03 -.331E+02 0.181E+02 -.128E+02 0.394E+02 -.204E+02 0.897E+01 -.636E+01 0.226E+01 0.375E+01 -.410E-04 0.158E-03 0.226E-02 -.499E+02 0.396E+02 -.237E+03 0.548E+02 -.441E+02 0.242E+03 -.492E+01 0.445E+01 -.511E+01 -.315E-03 0.246E-03 -.928E-03 -.331E+02 0.181E+02 -.128E+02 0.394E+02 -.204E+02 0.897E+01 -.636E+01 0.226E+01 0.375E+01 -.403E-04 0.162E-03 0.226E-02 ----------------------------------------------------------------------------------------------- 0.149E+02 0.468E+02 0.866E+02 -.711E-14 -.227E-12 -.512E-11 -.149E+02 -.468E+02 -.872E+02 -.678E-02 0.184E-01 0.550E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09725 -0.10771 15.10839 0.023968 -0.003280 -0.027142 3.50798 4.84258 15.10839 0.023968 -0.003280 -0.027142 6.87234 9.10230 21.21644 -0.034225 -0.000539 -0.022549 3.26711 4.15201 21.21644 -0.034225 -0.000539 -0.022549 3.13068 8.11697 18.88060 0.031188 0.025034 -0.039591 3.86580 1.66009 12.58366 0.025524 0.007114 -0.028145 6.73592 3.16668 18.88060 0.031188 0.025034 -0.039591 0.26056 6.61038 12.58366 0.025524 0.007114 -0.028145 0.76986 2.35827 18.71376 0.020504 0.000573 -0.035165 6.42776 7.64119 12.39270 0.010440 -0.011087 -0.018643 4.37510 7.30857 18.71376 0.020504 0.000573 -0.035165 2.82253 2.69089 12.39270 0.010440 -0.011087 -0.018643 3.18758 8.75226 20.29494 -0.006827 0.019470 -0.008702 3.85881 0.60923 11.59720 0.005665 -0.011406 -0.015600 6.79281 3.80196 20.29494 -0.006827 0.019470 -0.008702 0.25357 5.55953 11.59720 0.005665 -0.011406 -0.015600 3.03677 9.17790 17.90308 -0.004160 -0.029452 0.015265 3.62751 1.02285 13.99794 -0.011194 -0.012189 0.043861 6.64201 4.22760 17.90308 -0.004160 -0.029452 0.015265 0.02228 5.97315 13.99794 -0.011194 -0.012189 0.043861 1.96620 7.18518 18.87934 0.004741 0.033857 -0.005906 5.21603 2.34247 12.69215 -0.048910 -0.018422 0.006957 5.57144 2.23489 18.87934 0.004741 0.033857 -0.005906 1.61079 7.29277 12.69215 -0.048910 -0.018422 0.006957 1.35393 0.77784 16.35244 -0.064173 0.004335 -0.011062 5.40354 8.94052 14.32411 -0.029646 -0.046910 0.041726 4.95916 5.72814 16.35244 -0.064173 0.004335 -0.011062 1.79831 3.99023 14.32411 -0.029646 -0.046910 0.041726 2.16352 4.92334 16.90420 -0.030463 0.016466 -0.066923 4.84277 4.79599 13.64673 0.000547 -0.024961 0.037511 5.76875 -0.02696 16.90420 -0.030463 0.016466 -0.066923 1.23753 9.74628 13.64673 0.000547 -0.024961 0.037511 0.54180 7.83693 15.78925 -0.007503 -0.033935 -0.028160 6.62611 1.93188 14.74311 0.018675 -0.019388 0.025938 4.14703 2.88663 15.78925 -0.007503 -0.033935 -0.028160 3.02087 6.88218 14.74311 0.018675 -0.019388 0.025938 1.12858 0.59927 20.57438 0.032279 0.013311 0.019650 1.26261 7.91671 21.90539 0.019147 0.019999 0.015739 4.73381 5.54957 20.57438 0.032279 0.013311 0.019650 4.86785 2.96642 21.90539 0.019147 0.019999 0.015739 1.63702 5.37801 20.78601 0.008373 0.005762 0.013484 1.96887 2.71975 22.09212 -0.008803 -0.002627 0.007397 5.24226 0.42771 20.78601 0.008373 0.005762 0.013484 5.57411 7.67004 22.09212 -0.008803 -0.002627 0.007397 3.39154 5.14000 23.11472 -0.021199 -0.014941 -0.001001 3.20180 3.19922 19.47520 -0.005066 -0.003691 -0.004768 6.99678 0.18971 23.11472 -0.021199 -0.014941 -0.001001 6.80703 8.14952 19.47520 -0.005066 -0.003691 -0.004768 1.07816 1.41469 17.03736 0.000139 0.001305 0.025353 5.72262 8.41812 13.49045 0.003577 0.012995 0.005311 4.68339 6.36498 17.03736 0.000139 0.001305 0.025353 2.11739 3.46783 13.49045 0.003577 0.012995 0.005311 1.97983 0.16988 16.79516 0.019719 -0.000503 0.027327 4.72409 9.63047 14.05162 -0.039293 0.019615 -0.027250 5.58507 5.12017 16.79516 0.019719 -0.000503 0.027327 1.11886 4.68017 14.05162 -0.039293 0.019615 -0.027250 1.40497 4.48525 16.46600 0.037078 0.008063 0.019754 5.72482 5.25261 13.75094 0.002826 -0.006032 0.001919 5.01021 9.43555 16.46600 0.037078 0.008063 0.019754 2.11958 0.30231 13.75094 0.002826 -0.006032 0.001919 1.85643 5.83731 17.06469 -0.048109 -0.000159 -0.016203 4.98649 3.98658 13.08149 -0.008404 0.026491 0.018590 5.46166 0.88701 17.06469 -0.048109 -0.000159 -0.016203 1.38125 8.93687 13.08149 -0.008404 0.026491 0.018590 1.49404 7.76717 15.53379 0.064027 0.018074 0.043089 6.07423 2.03917 13.85371 -0.005564 0.015693 -0.025400 5.09928 2.81688 15.53379 0.064027 0.018074 0.043089 2.46899 6.98946 13.85371 -0.005564 0.015693 -0.025400 0.16569 7.11999 15.16182 -0.012098 0.034526 0.018339 0.23408 2.45419 14.58968 -0.009440 -0.000497 -0.010980 3.77092 2.16969 15.16182 -0.012098 0.034526 0.018339 3.83932 7.40448 14.58968 -0.009440 -0.000497 -0.010980 0.94117 1.19933 19.77125 0.024118 -0.020218 0.005627 1.16290 6.96513 21.64706 0.001495 0.023905 0.089229 4.54641 6.14962 19.77125 0.024118 -0.020218 0.005627 4.76813 2.01484 21.64706 0.001495 0.023905 0.089229 1.94256 0.06983 20.33841 0.007417 0.036365 -0.000661 2.07389 8.18979 21.37608 -0.025049 -0.030353 0.013894 5.54780 5.02012 20.33841 0.007417 0.036365 -0.000661 5.67913 3.23949 21.37608 -0.025049 -0.030353 0.013894 0.83632 4.80200 20.55985 0.044488 0.006499 -0.029587 1.14563 3.01475 22.51487 -0.032059 0.005559 0.009330 4.44156 -0.14829 20.55985 0.044488 0.006499 -0.029587 4.75086 7.96504 22.51487 -0.032059 0.005559 0.009330 1.79714 5.96559 19.98106 -0.010921 0.018079 -0.040411 1.68743 1.93362 21.53614 0.039070 -0.031389 -0.003702 5.40237 1.01530 19.98106 -0.010921 0.018079 -0.040411 5.29267 6.88391 21.53614 0.039070 -0.031389 -0.003702 2.58603 5.40369 23.59470 0.042936 0.014732 0.018779 2.41682 3.13085 18.88653 -0.002111 -0.012471 -0.042991 6.19127 0.45339 23.59470 0.042936 0.014732 0.018779 6.02205 8.08115 18.88653 -0.002111 -0.012471 -0.042991 0.33691 -0.32655 23.73188 -0.031801 -0.019343 0.032923 0.40911 7.85913 18.98813 0.009077 -0.034029 -0.046451 3.94215 4.62374 23.73188 -0.031801 -0.019343 0.032923 4.01435 2.90884 18.98813 0.009077 -0.034029 -0.046451 ----------------------------------------------------------------------------------- total drift: 0.000044 0.001280 0.002837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5164958543 eV energy without entropy= -504.5004240126 energy(sigma->0) = -504.50845993 d Force = 0.4388227E-02[ 0.206E-02, 0.672E-02] d Energy = 0.4443119E-02-0.549E-04 d Force =-0.9455246E+01[-0.943E+01,-0.948E+01] d Ewald =-0.9455239E+01-0.625E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004443 1 .order -0.004388 -0.006718 -0.002058 (g-gl).g = 0.184E-01 g.g = 0.195E-01 gl.gl = 0.264E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho =-0.644E-04 gamma = 0.69890 trial = 0.34479 opt step = 0.48332 (harmonic = 0.49704) maximal distance =0.00830677 next E = -504.516913 (d E = -0.00486) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5043658E-03 (-0.2508984E-01) number of electron 319.9999992 magnetization augmentation part 24.2856061 magnetization free energy = -0.499302475702E+03 energy without entropy= -0.499286705658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5778094E-03 (-0.5026556E-03) number of electron 319.9999992 magnetization augmentation part 24.2773962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 0.6623 free energy = -0.499303053511E+03 energy without entropy= -0.499285287381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2897122E-03 (-0.5767660E-04) number of electron 319.9999992 magnetization augmentation part 24.2950714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 1.1957 0.2042 free energy = -0.499303343223E+03 energy without entropy= -0.499290425215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4709843E-03 (-0.2073722E-04) number of electron 319.9999992 magnetization augmentation part 24.2837885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 1.9184 0.9607 0.1977 free energy = -0.499302872239E+03 energy without entropy= -0.499286557177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5477910E-04 (-0.6328656E-04) number of electron 319.9999992 magnetization augmentation part 24.2844881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 2.0721 0.9783 0.2190 0.1988 free energy = -0.499302927018E+03 energy without entropy= -0.499286815485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5237887E-04 (-0.4639536E-04) number of electron 319.9999992 magnetization augmentation part 24.2843124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9259 2.2318 0.9982 0.9982 0.2006 0.2006 free energy = -0.499302874639E+03 energy without entropy= -0.499286682139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4173125E-07 (-0.8698165E-06) number of electron 319.9999992 magnetization augmentation part 24.2843124 magnetization free energy = -0.499302874681E+03 energy without entropy= -0.499286687485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5351 2 -41.5351 3 -44.5037 4 -44.5037 5 -99.8731 6 -96.0170 7 -99.8731 8 -96.0166 9 -79.6239 10 -75.7160 11 -79.6239 12 -75.7159 13 -79.8724 14 -75.3282 15 -79.8724 16 -75.3286 17 -79.1971 18 -76.1486 19 -79.1971 20 -76.1485 21 -79.5913 22 -75.9552 23 -79.5913 24 -75.9553 25 -78.4028 26 -77.0371 27 -78.4028 28 -77.0371 29 -78.7306 30 -76.5075 31 -78.7306 32 -76.5075 33 -77.4473 34 -77.4200 35 -77.4473 36 -77.4199 37 -80.5362 38 -80.5110 39 -80.5362 40 -80.5110 41 -80.5073 42 -80.8421 43 -80.5073 44 -80.8421 45 -81.7744 46 -79.8411 47 -81.7744 48 -79.8411 49 -42.3492 50 -39.5615 51 -42.3492 52 -39.5615 53 -42.1296 54 -40.1683 55 -42.1296 56 -40.1683 57 -42.4177 58 -39.7806 59 -42.4177 60 -39.7805 61 -42.5145 62 -39.7091 63 -42.5145 64 -39.7091 65 -41.1500 66 -39.6525 67 -41.1500 68 -39.6525 69 -40.2034 70 -41.1810 71 -40.2034 72 -41.1810 73 -43.3106 74 -44.0577 75 -43.3106 76 -44.0577 77 -43.8526 78 -43.7011 79 -43.8526 80 -43.7011 81 -43.5061 82 -44.9492 83 -43.5061 84 -44.9492 85 -43.5335 86 -43.8382 87 -43.5335 88 -43.8382 89 -45.6073 90 -43.2584 91 -45.6073 92 -43.2584 93 -45.5062 94 -43.1154 95 -45.5062 96 -43.1154 E-fermi : -1.8440 XC(G=0): -4.3292 alpha+bet : -3.1374 Fermi energy: -1.8439813086 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3125 2.00000 2 -28.2957 2.00000 3 -26.4459 2.00000 4 -26.4394 2.00000 5 -25.6135 2.00000 6 -25.5749 2.00000 7 -25.3293 2.00000 8 -25.3229 2.00000 9 -25.2295 2.00000 10 -25.0407 2.00000 11 -24.9166 2.00000 12 -24.9083 2.00000 13 -24.5127 2.00000 14 -24.5088 2.00000 15 -24.4379 2.00000 16 -24.4179 2.00000 17 -24.1505 2.00000 18 -24.1393 2.00000 19 -24.1364 2.00000 20 -24.1088 2.00000 21 -23.9704 2.00000 22 -23.8635 2.00000 23 -23.4564 2.00000 24 -23.4430 2.00000 25 -23.1616 2.00000 26 -23.1472 2.00000 27 -22.1813 2.00000 28 -22.1706 2.00000 29 -21.8522 2.00000 30 -21.8484 2.00000 31 -21.5843 2.00000 32 -21.4956 2.00000 33 -21.2005 2.00000 34 -21.1081 2.00000 35 -20.3489 2.00000 36 -20.3185 2.00000 37 -20.2747 2.00000 38 -20.2378 2.00000 39 -20.1299 2.00000 40 -20.0349 2.00000 41 -14.6369 2.00000 42 -14.3304 2.00000 43 -14.3137 2.00000 44 -14.2166 2.00000 45 -13.6510 2.00000 46 -13.4856 2.00000 47 -13.2927 2.00000 48 -13.2375 2.00000 49 -13.1539 2.00000 50 -12.8178 2.00000 51 -12.7747 2.00000 52 -12.6826 2.00000 53 -12.5475 2.00000 54 -12.5223 2.00000 55 -11.8563 2.00000 56 -11.7165 2.00000 57 -11.5974 2.00000 58 -11.4770 2.00000 59 -11.3889 2.00000 60 -11.3426 2.00000 61 -11.2857 2.00000 62 -11.2793 2.00000 63 -11.1771 2.00000 64 -10.9945 2.00000 65 -10.8445 2.00000 66 -10.8352 2.00000 67 -10.6191 2.00000 68 -10.6086 2.00000 69 -10.4892 2.00000 70 -10.3591 2.00000 71 -10.1966 2.00000 72 -10.0704 2.00000 73 -10.0238 2.00000 74 -9.9734 2.00000 75 -9.9262 2.00000 76 -9.8906 2.00000 77 -9.8759 2.00000 78 -9.7438 2.00000 79 -9.6214 2.00000 80 -9.5986 2.00000 81 -9.5672 2.00000 82 -9.4408 2.00000 83 -9.4369 2.00000 84 -9.3514 2.00000 85 -9.1403 2.00000 86 -8.7047 2.00000 87 -8.6507 2.00000 88 -8.5436 2.00000 89 -8.5319 2.00000 90 -8.3832 2.00000 91 -8.3408 2.00000 92 -8.3004 2.00000 93 -8.2425 2.00000 94 -8.1960 2.00000 95 -8.1510 2.00000 96 -8.1422 2.00000 97 -8.0330 2.00000 98 -8.0181 2.00000 99 -7.9141 2.00000 100 -7.8224 2.00000 101 -7.7947 2.00000 102 -7.7310 2.00000 103 -7.7127 2.00000 104 -7.6840 2.00000 105 -7.6520 2.00000 106 -7.6505 2.00000 107 -7.6069 2.00000 108 -7.5541 2.00000 109 -7.5486 2.00000 110 -7.5391 2.00000 111 -7.5096 2.00000 112 -7.4907 2.00000 113 -7.4640 2.00000 114 -7.2630 2.00000 115 -7.1002 2.00000 116 -6.9656 2.00000 117 -6.7983 2.00000 118 -6.7968 2.00000 119 -6.7080 2.00000 120 -6.6840 2.00000 121 -6.6484 2.00000 122 -6.6206 2.00000 123 -6.4943 2.00000 124 -6.4069 2.00000 125 -6.2795 2.00000 126 -6.1227 2.00000 127 -6.0145 2.00000 128 -6.0138 2.00000 129 -5.9199 2.00000 130 -5.9128 2.00000 131 -5.8854 2.00000 132 -5.8100 2.00000 133 -5.5345 2.00000 134 -5.4734 2.00000 135 -5.2729 2.00000 136 -5.2537 2.00000 137 -4.9817 2.00000 138 -4.9256 2.00000 139 -4.8739 2.00000 140 -4.7179 2.00000 141 -4.5660 2.00000 142 -4.4310 2.00000 143 -4.4047 2.00000 144 -4.3130 2.00000 145 -4.2149 2.00000 146 -4.1731 2.00000 147 -3.9344 2.00000 148 -3.8925 2.00000 149 -3.7800 2.00000 150 -3.7741 2.00000 151 -3.6815 2.00000 152 -3.6775 2.00000 153 -3.4451 2.00000 154 -3.3905 2.00000 155 -2.4837 2.00000 156 -2.3967 2.00000 157 -2.2056 2.00000 158 -2.1196 2.00000 159 -1.9202 1.96883 160 -1.8877 1.78422 161 -1.8410 0.93195 162 -0.7383 0.00000 163 -0.0187 0.00000 164 0.0117 0.00000 165 0.6668 0.00000 166 0.9764 0.00000 167 1.3832 0.00000 168 1.5714 0.00000 169 1.7082 0.00000 170 1.7641 0.00000 171 2.0624 0.00000 172 2.1244 0.00000 173 2.4237 0.00000 174 2.4723 0.00000 175 2.6446 0.00000 176 2.7381 0.00000 177 2.7442 0.00000 178 2.8231 0.00000 179 2.9714 0.00000 180 3.0640 0.00000 181 3.0972 0.00000 182 3.1325 0.00000 183 3.1455 0.00000 184 3.3289 0.00000 185 3.3311 0.00000 186 3.4595 0.00000 187 3.5282 0.00000 188 3.6248 0.00000 189 3.6497 0.00000 190 3.7820 0.00000 191 3.7872 0.00000 192 3.9828 0.00000 193 3.9833 0.00000 194 4.1704 0.00000 195 4.2083 0.00000 196 4.2228 0.00000 197 4.2499 0.00000 198 4.3652 0.00000 199 4.4667 0.00000 200 4.4934 0.00000 201 4.5823 0.00000 202 4.7434 0.00000 203 4.9126 0.00000 204 4.9617 0.00000 205 4.9901 0.00000 206 5.0158 0.00000 207 5.1150 0.00000 208 5.1807 0.00000 209 5.2936 0.00000 210 5.3070 0.00000 211 5.3651 0.00000 212 5.4145 0.00000 213 5.4686 0.00000 214 5.5416 0.00000 215 5.5737 0.00000 216 5.6358 0.00000 217 5.6879 0.00000 218 5.7096 0.00000 219 5.7483 0.00000 220 5.8082 0.00000 221 5.8317 0.00000 222 5.8603 0.00000 223 5.9485 0.00000 224 6.0110 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3062 2.00000 2 -28.2978 2.00000 3 -26.4441 2.00000 4 -26.4409 2.00000 5 -25.6043 2.00000 6 -25.5849 2.00000 7 -25.3332 2.00000 8 -25.3292 2.00000 9 -25.1837 2.00000 10 -25.0863 2.00000 11 -24.9289 2.00000 12 -24.9233 2.00000 13 -24.5569 2.00000 14 -24.5489 2.00000 15 -24.4322 2.00000 16 -24.4222 2.00000 17 -24.1900 2.00000 18 -24.1820 2.00000 19 -24.0439 2.00000 20 -24.0244 2.00000 21 -23.9265 2.00000 22 -23.8613 2.00000 23 -23.4565 2.00000 24 -23.4497 2.00000 25 -23.1566 2.00000 26 -23.1492 2.00000 27 -22.1764 2.00000 28 -22.1706 2.00000 29 -21.8740 2.00000 30 -21.8704 2.00000 31 -21.5443 2.00000 32 -21.4987 2.00000 33 -21.1746 2.00000 34 -21.1313 2.00000 35 -20.3296 2.00000 36 -20.3155 2.00000 37 -20.2867 2.00000 38 -20.2667 2.00000 39 -20.0973 2.00000 40 -20.0506 2.00000 41 -14.6137 2.00000 42 -14.4343 2.00000 43 -14.3243 2.00000 44 -14.3177 2.00000 45 -13.6421 2.00000 46 -13.5458 2.00000 47 -13.2853 2.00000 48 -13.2352 2.00000 49 -12.9993 2.00000 50 -12.9972 2.00000 51 -12.9033 2.00000 52 -12.7572 2.00000 53 -12.4793 2.00000 54 -12.3590 2.00000 55 -11.8254 2.00000 56 -11.7931 2.00000 57 -11.5021 2.00000 58 -11.4604 2.00000 59 -11.3127 2.00000 60 -11.2965 2.00000 61 -11.1928 2.00000 62 -11.1888 2.00000 63 -11.0840 2.00000 64 -10.9660 2.00000 65 -10.8293 2.00000 66 -10.7323 2.00000 67 -10.7163 2.00000 68 -10.6375 2.00000 69 -10.5215 2.00000 70 -10.4370 2.00000 71 -10.1527 2.00000 72 -10.0386 2.00000 73 -9.9736 2.00000 74 -9.9635 2.00000 75 -9.9563 2.00000 76 -9.8728 2.00000 77 -9.7913 2.00000 78 -9.7795 2.00000 79 -9.6950 2.00000 80 -9.6400 2.00000 81 -9.5414 2.00000 82 -9.4556 2.00000 83 -9.4104 2.00000 84 -9.3249 2.00000 85 -9.1004 2.00000 86 -8.8148 2.00000 87 -8.6642 2.00000 88 -8.5648 2.00000 89 -8.5189 2.00000 90 -8.4116 2.00000 91 -8.3500 2.00000 92 -8.3165 2.00000 93 -8.2184 2.00000 94 -8.1913 2.00000 95 -8.0957 2.00000 96 -8.0835 2.00000 97 -7.9994 2.00000 98 -7.9949 2.00000 99 -7.9407 2.00000 100 -7.9202 2.00000 101 -7.8435 2.00000 102 -7.8285 2.00000 103 -7.7749 2.00000 104 -7.7249 2.00000 105 -7.7050 2.00000 106 -7.6256 2.00000 107 -7.6111 2.00000 108 -7.5503 2.00000 109 -7.5385 2.00000 110 -7.5190 2.00000 111 -7.4665 2.00000 112 -7.4652 2.00000 113 -7.4378 2.00000 114 -7.3719 2.00000 115 -7.0234 2.00000 116 -6.9914 2.00000 117 -6.7943 2.00000 118 -6.7856 2.00000 119 -6.6940 2.00000 120 -6.6731 2.00000 121 -6.6631 2.00000 122 -6.6428 2.00000 123 -6.3805 2.00000 124 -6.3801 2.00000 125 -6.2275 2.00000 126 -6.1681 2.00000 127 -6.1316 2.00000 128 -6.0538 2.00000 129 -5.9232 2.00000 130 -5.9181 2.00000 131 -5.8930 2.00000 132 -5.8916 2.00000 133 -5.5683 2.00000 134 -5.5175 2.00000 135 -5.2542 2.00000 136 -5.2380 2.00000 137 -4.9827 2.00000 138 -4.9538 2.00000 139 -4.8704 2.00000 140 -4.7962 2.00000 141 -4.5258 2.00000 142 -4.4694 2.00000 143 -4.3420 2.00000 144 -4.2965 2.00000 145 -4.2263 2.00000 146 -4.2257 2.00000 147 -3.9196 2.00000 148 -3.9119 2.00000 149 -3.7718 2.00000 150 -3.7577 2.00000 151 -3.6970 2.00000 152 -3.6900 2.00000 153 -3.4214 2.00000 154 -3.3925 2.00000 155 -2.4539 2.00000 156 -2.4114 2.00000 157 -2.1803 2.00000 158 -2.1383 2.00000 159 -1.9185 1.96489 160 -1.9022 1.90059 161 -1.4945 0.00000 162 -0.7461 0.00000 163 -0.1496 0.00000 164 0.2415 0.00000 165 0.4759 0.00000 166 0.7486 0.00000 167 1.1894 0.00000 168 1.4799 0.00000 169 1.5474 0.00000 170 1.9399 0.00000 171 2.1227 0.00000 172 2.3108 0.00000 173 2.3842 0.00000 174 2.5526 0.00000 175 2.6240 0.00000 176 2.7114 0.00000 177 2.8258 0.00000 178 2.8575 0.00000 179 3.0718 0.00000 180 3.1140 0.00000 181 3.1872 0.00000 182 3.2645 0.00000 183 3.2980 0.00000 184 3.3437 0.00000 185 3.3667 0.00000 186 3.3917 0.00000 187 3.5109 0.00000 188 3.6793 0.00000 189 3.7804 0.00000 190 3.7830 0.00000 191 3.8515 0.00000 192 3.8969 0.00000 193 4.0193 0.00000 194 4.1019 0.00000 195 4.1432 0.00000 196 4.3089 0.00000 197 4.4465 0.00000 198 4.4709 0.00000 199 4.5121 0.00000 200 4.5872 0.00000 201 4.6467 0.00000 202 4.6840 0.00000 203 4.7742 0.00000 204 4.7872 0.00000 205 4.8243 0.00000 206 5.0002 0.00000 207 5.0370 0.00000 208 5.1602 0.00000 209 5.1631 0.00000 210 5.2470 0.00000 211 5.3742 0.00000 212 5.4099 0.00000 213 5.4351 0.00000 214 5.4926 0.00000 215 5.5745 0.00000 216 5.5766 0.00000 217 5.6814 0.00000 218 5.7252 0.00000 219 5.7846 0.00000 220 5.7860 0.00000 221 5.9023 0.00000 222 5.9188 0.00000 223 5.9859 0.00000 224 6.0674 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3041 2.00000 2 -28.3041 2.00000 3 -26.4426 2.00000 4 -26.4426 2.00000 5 -25.5913 2.00000 6 -25.5913 2.00000 7 -25.3589 2.00000 8 -25.3589 2.00000 9 -25.0850 2.00000 10 -25.0850 2.00000 11 -24.9361 2.00000 12 -24.9361 2.00000 13 -24.5111 2.00000 14 -24.5111 2.00000 15 -24.4280 2.00000 16 -24.4279 2.00000 17 -24.1499 2.00000 18 -24.1499 2.00000 19 -24.1192 2.00000 20 -24.1191 2.00000 21 -23.9108 2.00000 22 -23.9108 2.00000 23 -23.4500 2.00000 24 -23.4500 2.00000 25 -23.1550 2.00000 26 -23.1550 2.00000 27 -22.1763 2.00000 28 -22.1763 2.00000 29 -21.8507 2.00000 30 -21.8507 2.00000 31 -21.5388 2.00000 32 -21.5388 2.00000 33 -21.1581 2.00000 34 -21.1581 2.00000 35 -20.3301 2.00000 36 -20.3300 2.00000 37 -20.2565 2.00000 38 -20.2565 2.00000 39 -20.0823 2.00000 40 -20.0822 2.00000 41 -14.4825 2.00000 42 -14.4825 2.00000 43 -14.3210 2.00000 44 -14.3210 2.00000 45 -13.3972 2.00000 46 -13.3972 2.00000 47 -13.3193 2.00000 48 -13.3193 2.00000 49 -13.0500 2.00000 50 -13.0500 2.00000 51 -12.7518 2.00000 52 -12.7518 2.00000 53 -12.5686 2.00000 54 -12.5686 2.00000 55 -11.6871 2.00000 56 -11.6871 2.00000 57 -11.5399 2.00000 58 -11.5399 2.00000 59 -11.4047 2.00000 60 -11.4047 2.00000 61 -11.2429 2.00000 62 -11.2429 2.00000 63 -11.0969 2.00000 64 -11.0969 2.00000 65 -10.7777 2.00000 66 -10.7776 2.00000 67 -10.6671 2.00000 68 -10.6671 2.00000 69 -10.5706 2.00000 70 -10.5706 2.00000 71 -10.0923 2.00000 72 -10.0923 2.00000 73 -10.0038 2.00000 74 -10.0038 2.00000 75 -9.8710 2.00000 76 -9.8710 2.00000 77 -9.6671 2.00000 78 -9.6671 2.00000 79 -9.6210 2.00000 80 -9.6210 2.00000 81 -9.5870 2.00000 82 -9.5870 2.00000 83 -9.4193 2.00000 84 -9.4193 2.00000 85 -8.9558 2.00000 86 -8.9557 2.00000 87 -8.5963 2.00000 88 -8.5963 2.00000 89 -8.4164 2.00000 90 -8.4164 2.00000 91 -8.3134 2.00000 92 -8.3134 2.00000 93 -8.2570 2.00000 94 -8.2570 2.00000 95 -8.1127 2.00000 96 -8.1127 2.00000 97 -8.0079 2.00000 98 -8.0078 2.00000 99 -7.8736 2.00000 100 -7.8736 2.00000 101 -7.7944 2.00000 102 -7.7944 2.00000 103 -7.6414 2.00000 104 -7.6414 2.00000 105 -7.6181 2.00000 106 -7.6181 2.00000 107 -7.5779 2.00000 108 -7.5779 2.00000 109 -7.5397 2.00000 110 -7.5397 2.00000 111 -7.5298 2.00000 112 -7.5298 2.00000 113 -7.3894 2.00000 114 -7.3894 2.00000 115 -7.0758 2.00000 116 -7.0758 2.00000 117 -6.8568 2.00000 118 -6.8567 2.00000 119 -6.6842 2.00000 120 -6.6842 2.00000 121 -6.6229 2.00000 122 -6.6228 2.00000 123 -6.4207 2.00000 124 -6.4207 2.00000 125 -6.1222 2.00000 126 -6.1222 2.00000 127 -6.0687 2.00000 128 -6.0687 2.00000 129 -5.9205 2.00000 130 -5.9205 2.00000 131 -5.8482 2.00000 132 -5.8482 2.00000 133 -5.4942 2.00000 134 -5.4942 2.00000 135 -5.2717 2.00000 136 -5.2717 2.00000 137 -4.9565 2.00000 138 -4.9565 2.00000 139 -4.7747 2.00000 140 -4.7747 2.00000 141 -4.4903 2.00000 142 -4.4903 2.00000 143 -4.3582 2.00000 144 -4.3582 2.00000 145 -4.2276 2.00000 146 -4.2276 2.00000 147 -3.9129 2.00000 148 -3.9129 2.00000 149 -3.7533 2.00000 150 -3.7533 2.00000 151 -3.7071 2.00000 152 -3.7071 2.00000 153 -3.4130 2.00000 154 -3.4130 2.00000 155 -2.4352 2.00000 156 -2.4352 2.00000 157 -2.1618 2.00000 158 -2.1618 2.00000 159 -1.9072 1.92639 160 -1.9072 1.92608 161 -1.4557 0.00000 162 -1.4557 0.00000 163 0.3464 0.00000 164 0.3464 0.00000 165 0.9788 0.00000 166 0.9788 0.00000 167 1.1886 0.00000 168 1.1886 0.00000 169 1.5864 0.00000 170 1.5864 0.00000 171 1.9225 0.00000 172 1.9225 0.00000 173 2.3993 0.00000 174 2.3993 0.00000 175 2.7787 0.00000 176 2.7787 0.00000 177 2.8958 0.00000 178 2.8958 0.00000 179 3.1272 0.00000 180 3.1272 0.00000 181 3.1621 0.00000 182 3.1621 0.00000 183 3.2529 0.00000 184 3.2529 0.00000 185 3.4193 0.00000 186 3.4193 0.00000 187 3.6195 0.00000 188 3.6195 0.00000 189 3.7187 0.00000 190 3.7188 0.00000 191 3.9190 0.00000 192 3.9190 0.00000 193 4.2182 0.00000 194 4.2182 0.00000 195 4.2539 0.00000 196 4.2539 0.00000 197 4.3442 0.00000 198 4.3443 0.00000 199 4.4652 0.00000 200 4.4652 0.00000 201 4.6560 0.00000 202 4.6562 0.00000 203 4.7834 0.00000 204 4.7835 0.00000 205 4.9172 0.00000 206 4.9173 0.00000 207 5.0115 0.00000 208 5.0115 0.00000 209 5.0553 0.00000 210 5.0554 0.00000 211 5.2961 0.00000 212 5.2962 0.00000 213 5.4729 0.00000 214 5.4730 0.00000 215 5.6194 0.00000 216 5.6195 0.00000 217 5.6643 0.00000 218 5.6643 0.00000 219 5.7400 0.00000 220 5.7400 0.00000 221 5.8613 0.00000 222 5.8613 0.00000 223 5.9097 0.00000 224 5.9098 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3029 2.00000 2 -28.3011 2.00000 3 -26.4431 2.00000 4 -26.4419 2.00000 5 -25.5990 2.00000 6 -25.5809 2.00000 7 -25.3703 2.00000 8 -25.3545 2.00000 9 -25.0852 2.00000 10 -25.0831 2.00000 11 -24.9707 2.00000 12 -24.9218 2.00000 13 -24.5638 2.00000 14 -24.5574 2.00000 15 -24.4276 2.00000 16 -24.4267 2.00000 17 -24.1867 2.00000 18 -24.1846 2.00000 19 -24.0505 2.00000 20 -24.0069 2.00000 21 -23.9276 2.00000 22 -23.8647 2.00000 23 -23.4537 2.00000 24 -23.4523 2.00000 25 -23.1595 2.00000 26 -23.1466 2.00000 27 -22.1755 2.00000 28 -22.1719 2.00000 29 -21.8802 2.00000 30 -21.8674 2.00000 31 -21.5375 2.00000 32 -21.4958 2.00000 33 -21.1875 2.00000 34 -21.1246 2.00000 35 -20.3306 2.00000 36 -20.3168 2.00000 37 -20.2841 2.00000 38 -20.2684 2.00000 39 -20.0957 2.00000 40 -20.0506 2.00000 41 -14.5674 2.00000 42 -14.5163 2.00000 43 -14.3264 2.00000 44 -14.3170 2.00000 45 -13.5449 2.00000 46 -13.4178 2.00000 47 -13.3119 2.00000 48 -13.2928 2.00000 49 -13.0875 2.00000 50 -13.0593 2.00000 51 -12.8799 2.00000 52 -12.7810 2.00000 53 -12.5363 2.00000 54 -12.3486 2.00000 55 -11.7110 2.00000 56 -11.6430 2.00000 57 -11.5338 2.00000 58 -11.5216 2.00000 59 -11.4109 2.00000 60 -11.2552 2.00000 61 -11.2416 2.00000 62 -11.1524 2.00000 63 -11.0175 2.00000 64 -11.0124 2.00000 65 -10.8317 2.00000 66 -10.7604 2.00000 67 -10.7210 2.00000 68 -10.6295 2.00000 69 -10.5560 2.00000 70 -10.4766 2.00000 71 -10.0740 2.00000 72 -10.0256 2.00000 73 -9.9939 2.00000 74 -9.9614 2.00000 75 -9.9186 2.00000 76 -9.8902 2.00000 77 -9.8085 2.00000 78 -9.7220 2.00000 79 -9.6950 2.00000 80 -9.5839 2.00000 81 -9.5621 2.00000 82 -9.5166 2.00000 83 -9.4070 2.00000 84 -9.3263 2.00000 85 -9.0244 2.00000 86 -9.0197 2.00000 87 -8.6777 2.00000 88 -8.5317 2.00000 89 -8.4871 2.00000 90 -8.4358 2.00000 91 -8.3922 2.00000 92 -8.3201 2.00000 93 -8.2121 2.00000 94 -8.1672 2.00000 95 -8.1292 2.00000 96 -8.0647 2.00000 97 -8.0124 2.00000 98 -7.9727 2.00000 99 -7.9477 2.00000 100 -7.9021 2.00000 101 -7.8190 2.00000 102 -7.7816 2.00000 103 -7.6973 2.00000 104 -7.6966 2.00000 105 -7.6621 2.00000 106 -7.6468 2.00000 107 -7.5743 2.00000 108 -7.5709 2.00000 109 -7.5380 2.00000 110 -7.5186 2.00000 111 -7.4737 2.00000 112 -7.4538 2.00000 113 -7.4138 2.00000 114 -7.3998 2.00000 115 -7.1154 2.00000 116 -7.0606 2.00000 117 -6.8893 2.00000 118 -6.8026 2.00000 119 -6.6936 2.00000 120 -6.6614 2.00000 121 -6.6410 2.00000 122 -6.5642 2.00000 123 -6.4361 2.00000 124 -6.2778 2.00000 125 -6.1994 2.00000 126 -6.1807 2.00000 127 -6.1409 2.00000 128 -6.1154 2.00000 129 -5.9347 2.00000 130 -5.9186 2.00000 131 -5.8875 2.00000 132 -5.8861 2.00000 133 -5.5947 2.00000 134 -5.4778 2.00000 135 -5.2384 2.00000 136 -5.2365 2.00000 137 -4.9767 2.00000 138 -4.9532 2.00000 139 -4.8361 2.00000 140 -4.8321 2.00000 141 -4.5181 2.00000 142 -4.4749 2.00000 143 -4.3614 2.00000 144 -4.3029 2.00000 145 -4.2212 2.00000 146 -4.2117 2.00000 147 -3.9261 2.00000 148 -3.9002 2.00000 149 -3.7913 2.00000 150 -3.7460 2.00000 151 -3.7213 2.00000 152 -3.6826 2.00000 153 -3.4083 2.00000 154 -3.3955 2.00000 155 -2.4689 2.00000 156 -2.4071 2.00000 157 -2.1800 2.00000 158 -2.1304 2.00000 159 -1.9105 1.94017 160 -1.9071 1.92562 161 -1.1770 0.00000 162 -1.1541 0.00000 163 -0.1904 0.00000 164 -0.0020 0.00000 165 0.7891 0.00000 166 0.9609 0.00000 167 1.2729 0.00000 168 1.6497 0.00000 169 1.7334 0.00000 170 1.7990 0.00000 171 1.9945 0.00000 172 2.0317 0.00000 173 2.4692 0.00000 174 2.5592 0.00000 175 2.5771 0.00000 176 2.7546 0.00000 177 2.8036 0.00000 178 2.8430 0.00000 179 2.9599 0.00000 180 3.0130 0.00000 181 3.1822 0.00000 182 3.2423 0.00000 183 3.2799 0.00000 184 3.3393 0.00000 185 3.3670 0.00000 186 3.4028 0.00000 187 3.5571 0.00000 188 3.6079 0.00000 189 3.6561 0.00000 190 3.7508 0.00000 191 3.8533 0.00000 192 3.8752 0.00000 193 4.0142 0.00000 194 4.1647 0.00000 195 4.2534 0.00000 196 4.3190 0.00000 197 4.4113 0.00000 198 4.4899 0.00000 199 4.5133 0.00000 200 4.5146 0.00000 201 4.7118 0.00000 202 4.7785 0.00000 203 4.7970 0.00000 204 4.8972 0.00000 205 4.9450 0.00000 206 5.0100 0.00000 207 5.0406 0.00000 208 5.0882 0.00000 209 5.2368 0.00000 210 5.2400 0.00000 211 5.2999 0.00000 212 5.4254 0.00000 213 5.4730 0.00000 214 5.4832 0.00000 215 5.5430 0.00000 216 5.5812 0.00000 217 5.6477 0.00000 218 5.6581 0.00000 219 5.7140 0.00000 220 5.7761 0.00000 221 5.7913 0.00000 222 5.9034 0.00000 223 5.9242 0.00000 224 5.9692 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.000 0.007 -0.004 9.683 30.958 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.917 0.001 -0.000 10.351 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.001 10.351 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.003 -0.043 0.022 0.000 0.005 -0.004 0.009 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.001 -0.009 -0.043 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.022 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.001 0.020 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.005 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.005 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289308 Edisp (eV): -5.21408 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78527.50821 78619.38837-85167.81183 -269.21013 578.33430 99.54265 Hartree 83312.89518 83542.81572-77599.66480 -104.89811 265.02627 77.41253 E(xc) -1469.88108 -1470.64794 -1472.76728 -0.94586 1.62716 0.14192 Local ************************158433.43655 332.76146 -764.16134 -177.55542 n-local -844.19525 -838.17328 -852.12634 -1.71133 2.74203 0.96305 augment 205.81931 212.02900 218.03785 2.60032 -5.24549 0.14755 Kinetic 6050.71062 6125.82412 6231.83489 40.73006 -77.98459 0.10545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70499 -6.76903 -5.76464 0.02797 0.17152 -0.03877 ------------------------------------------------------------------------------------- Total 2.91104 -3.09703 -2.08696 -0.64563 0.50987 0.71895 in kB 2.51281 -2.67336 -1.80147 -0.55731 0.44012 0.62060 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.374E+01 -.319E+01 0.147E+03 -.294E+01 0.311E+01 -.148E+03 -.802E+00 0.771E-01 0.148E+01 -.168E-03 0.669E-04 -.109E-02 0.374E+01 -.319E+01 0.147E+03 -.294E+01 0.311E+01 -.148E+03 -.802E+00 0.771E-01 0.148E+01 -.120E-03 -.167E-03 -.110E-02 0.360E+01 -.254E+01 -.281E+03 -.372E+01 0.193E+01 0.280E+03 0.889E-01 0.634E+00 0.127E+01 0.151E-03 -.274E-04 -.921E-03 0.360E+01 -.254E+01 -.281E+03 -.372E+01 0.193E+01 0.280E+03 0.889E-01 0.634E+00 0.127E+01 0.151E-03 -.335E-04 -.924E-03 -.298E+01 -.124E+02 -.283E+03 0.234E+01 0.141E+02 0.278E+03 0.681E+00 -.158E+01 0.529E+01 -.666E-03 -.124E-02 -.176E-02 0.354E+01 0.702E+01 0.990E+03 -.508E+01 -.945E+01 -.996E+03 0.157E+01 0.250E+01 0.623E+01 0.128E-02 -.665E-03 -.548E-02 -.298E+01 -.124E+02 -.283E+03 0.234E+01 0.141E+02 0.278E+03 0.681E+00 -.158E+01 0.529E+01 -.669E-03 -.128E-02 -.181E-02 0.354E+01 0.702E+01 0.990E+03 -.508E+01 -.945E+01 -.996E+03 0.157E+01 0.250E+01 0.623E+01 0.947E-03 -.345E-03 -.347E-02 -.187E+03 0.108E+03 -.196E+03 0.223E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.881E+01 -.121E-02 0.592E-03 -.111E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.143E+02 0.601E-03 -.477E-04 -.201E-02 -.187E+03 0.108E+03 -.196E+03 0.223E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.881E+01 -.122E-02 0.596E-03 -.104E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.143E+02 0.465E-03 -.493E-03 -.212E-02 -.315E+02 -.996E+02 -.828E+03 0.349E+02 0.112E+03 0.860E+03 -.339E+01 -.127E+02 -.321E+02 -.122E-02 0.792E-03 -.199E-02 -.243E+00 0.218E+03 0.127E+04 0.659E-01 -.257E+03 -.131E+04 0.183E+00 0.386E+02 0.376E+02 0.121E-02 0.141E-02 0.109E-03 -.315E+02 -.996E+02 -.828E+03 0.349E+02 0.112E+03 0.860E+03 -.339E+01 -.127E+02 -.321E+02 -.122E-02 0.763E-03 -.201E-02 -.243E+00 0.218E+03 0.127E+04 0.659E-01 -.257E+03 -.131E+04 0.183E+00 0.386E+02 0.376E+02 0.858E-03 0.838E-03 -.316E-04 0.325E+01 -.189E+03 0.806E+02 -.450E+01 0.226E+03 -.115E+03 0.124E+01 -.369E+02 0.340E+02 -.255E-02 -.248E-02 -.350E-02 0.564E+02 0.116E+03 0.499E+03 -.624E+02 -.130E+03 -.469E+03 0.597E+01 0.144E+02 -.300E+02 0.200E-02 0.674E-03 -.344E-02 0.325E+01 -.189E+03 0.806E+02 -.450E+01 0.226E+03 -.115E+03 0.124E+01 -.369E+02 0.340E+02 -.255E-02 -.261E-02 -.352E-02 0.564E+02 0.116E+03 0.499E+03 -.624E+02 -.130E+03 -.469E+03 0.597E+01 0.144E+02 -.300E+02 0.171E-02 -.677E-04 -.268E-02 0.177E+03 0.143E+03 -.249E+03 -.210E+03 -.170E+03 0.244E+03 0.328E+02 0.271E+02 0.495E+01 0.195E-02 0.119E-02 -.521E-03 -.248E+03 -.907E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.650E+01 -.238E-02 -.213E-02 -.146E-02 0.177E+03 0.143E+03 -.249E+03 -.210E+03 -.170E+03 0.244E+03 0.328E+02 0.271E+02 0.495E+01 0.195E-02 0.120E-02 -.597E-03 -.248E+03 -.907E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.650E+01 -.213E-02 -.139E-02 -.143E-02 -.230E+02 -.245E+02 0.237E+03 0.160E+02 0.263E+02 -.277E+03 0.687E+01 -.186E+01 0.396E+02 -.144E-02 0.234E-02 -.414E-03 0.284E+02 0.363E+02 0.574E+03 -.216E+02 -.465E+02 -.547E+03 -.691E+01 0.102E+02 -.265E+02 -.269E-02 0.811E-03 -.448E-02 -.230E+02 -.245E+02 0.237E+03 0.160E+02 0.263E+02 -.277E+03 0.687E+01 -.186E+01 0.396E+02 -.151E-02 0.207E-02 -.282E-03 0.284E+02 0.363E+02 0.574E+03 -.216E+02 -.465E+02 -.547E+03 -.691E+01 0.102E+02 -.265E+02 -.227E-02 -.352E-03 -.470E-02 -.288E+02 0.347E+02 0.616E+02 0.658E+02 -.531E+02 -.482E+02 -.370E+02 0.184E+02 -.135E+02 -.226E-02 0.192E-02 -.274E-02 0.523E+02 -.598E+02 0.792E+03 -.791E+02 0.720E+02 -.786E+03 0.269E+02 -.122E+02 -.585E+01 0.140E-03 -.378E-02 -.342E-02 -.288E+02 0.347E+02 0.616E+02 0.658E+02 -.531E+02 -.482E+02 -.370E+02 0.184E+02 -.135E+02 -.219E-02 0.209E-02 -.281E-02 0.523E+02 -.598E+02 0.792E+03 -.791E+02 0.720E+02 -.786E+03 0.269E+02 -.122E+02 -.585E+01 0.565E-03 -.204E-02 -.356E-02 0.417E+02 -.216E+02 0.195E+03 -.617E+02 0.383E+02 -.167E+03 0.200E+02 -.168E+02 -.277E+02 -.137E-03 -.555E-03 -.206E-02 -.500E+02 -.892E+01 0.493E+03 0.348E+02 -.661E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.386E-02 0.320E-03 -.603E-02 0.417E+02 -.216E+02 0.195E+03 -.617E+02 0.383E+02 -.167E+03 0.200E+02 -.168E+02 -.277E+02 -.784E-04 -.784E-03 -.269E-02 -.500E+02 -.892E+01 0.493E+03 0.348E+02 -.661E+01 -.468E+03 0.153E+02 0.155E+02 -.244E+02 -.324E-02 0.141E-03 -.507E-02 0.444E+01 -.178E+01 -.743E+03 -.214E+02 0.368E+01 0.770E+03 0.170E+02 -.189E+01 -.269E+02 -.114E-02 0.146E-02 -.175E-02 0.119E+02 0.383E+01 -.108E+04 -.281E+02 0.155E+02 0.110E+04 0.163E+02 -.193E+02 -.275E+02 0.804E-03 -.483E-03 -.386E-02 0.444E+01 -.178E+01 -.743E+03 -.214E+02 0.368E+01 0.770E+03 0.170E+02 -.189E+01 -.269E+02 -.114E-02 0.143E-02 -.173E-02 0.119E+02 0.383E+01 -.108E+04 -.281E+02 0.155E+02 0.110E+04 0.163E+02 -.193E+02 -.275E+02 0.804E-03 -.488E-03 -.388E-02 0.806E+01 0.951E+00 -.808E+03 0.588E+01 0.108E+01 0.836E+03 -.140E+02 -.202E+01 -.283E+02 0.485E-02 0.336E-02 -.388E-02 -.312E+02 0.145E+02 -.105E+04 0.680E+02 -.610E+01 0.106E+04 -.368E+02 -.843E+01 -.490E+01 0.149E-02 0.145E-02 -.502E-02 0.806E+01 0.951E+00 -.808E+03 0.588E+01 0.108E+01 0.836E+03 -.140E+02 -.202E+01 -.283E+02 0.485E-02 0.339E-02 -.389E-02 -.312E+02 0.145E+02 -.105E+04 0.680E+02 -.610E+01 0.106E+04 -.368E+02 -.843E+01 -.490E+01 0.149E-02 0.145E-02 -.501E-02 -.107E+02 -.437E+02 -.109E+04 0.223E+02 0.573E+02 0.105E+04 -.117E+02 -.136E+02 0.377E+02 0.525E-02 -.199E-02 -.290E-02 0.805E+01 0.168E+01 -.435E+03 -.824E+01 0.559E+01 0.463E+03 0.177E+00 -.728E+01 -.279E+02 0.251E-03 0.240E-02 -.391E-02 -.107E+02 -.437E+02 -.109E+04 0.223E+02 0.573E+02 0.105E+04 -.117E+02 -.136E+02 0.377E+02 0.525E-02 -.198E-02 -.290E-02 0.805E+01 0.168E+01 -.435E+03 -.824E+01 0.559E+01 0.463E+03 0.177E+00 -.728E+01 -.279E+02 0.248E-03 0.243E-02 -.386E-02 0.131E+02 -.464E+02 -.279E+02 -.155E+02 0.519E+02 0.336E+02 0.241E+01 -.554E+01 -.568E+01 -.171E-04 0.274E-04 -.417E-03 0.382E+01 0.178E+02 0.172E+03 -.199E+01 -.209E+02 -.177E+03 -.183E+01 0.311E+01 0.488E+01 -.816E-04 0.107E-03 -.643E-03 0.131E+02 -.464E+02 -.279E+02 -.155E+02 0.519E+02 0.336E+02 0.241E+01 -.554E+01 -.568E+01 -.232E-04 0.113E-04 -.393E-03 0.382E+01 0.178E+02 0.172E+03 -.199E+01 -.209E+02 -.177E+03 -.183E+01 0.311E+01 0.488E+01 0.132E-03 -.189E-03 -.830E-03 -.441E+02 0.354E+02 -.231E+01 0.494E+02 -.406E+02 0.589E+01 -.531E+01 0.519E+01 -.352E+01 0.309E-04 0.116E-04 -.289E-03 0.376E+02 -.211E+02 0.126E+03 -.425E+02 0.261E+02 -.128E+03 0.490E+01 -.490E+01 0.186E+01 -.268E-04 0.996E-04 -.717E-03 -.441E+02 0.354E+02 -.231E+01 0.494E+02 -.406E+02 0.589E+01 -.531E+01 0.519E+01 -.352E+01 0.248E-04 -.347E-04 -.280E-03 0.376E+02 -.211E+02 0.126E+03 -.425E+02 0.261E+02 -.128E+03 0.490E+01 -.490E+01 0.186E+01 0.285E-05 -.104E-03 -.619E-03 0.591E+02 0.361E+02 0.598E+02 -.653E+02 -.399E+02 -.635E+02 0.626E+01 0.388E+01 0.371E+01 -.513E-04 0.983E-04 -.498E-03 -.382E+02 -.210E+02 0.116E+03 0.446E+02 0.245E+02 -.115E+03 -.644E+01 -.347E+01 -.786E+00 0.181E-03 -.196E-03 -.605E-03 0.591E+02 0.361E+02 0.598E+02 -.653E+02 -.399E+02 -.635E+02 0.626E+01 0.388E+01 0.371E+01 -.507E-04 0.148E-03 -.505E-03 -.382E+02 -.210E+02 0.116E+03 0.446E+02 0.245E+02 -.115E+03 -.644E+01 -.347E+01 -.786E+00 0.279E-03 0.133E-04 -.710E-03 0.272E+02 -.643E+02 -.342E+00 -.298E+02 0.721E+02 0.181E+01 0.245E+01 -.779E+01 -.144E+01 -.611E-05 0.420E-04 -.428E-03 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.342E+02 -.196E+03 -.962E+00 0.604E+01 0.433E+01 0.341E-05 -.531E-03 -.457E-03 0.272E+02 -.643E+02 -.342E+00 -.298E+02 0.721E+02 0.181E+01 0.245E+01 -.779E+01 -.144E+01 -.779E-05 0.705E-04 -.457E-03 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.342E+02 -.196E+03 -.962E+00 0.604E+01 0.433E+01 0.106E-03 -.131E-03 -.471E-03 -.671E+02 -.339E+01 0.629E+02 0.748E+02 0.285E+01 -.648E+02 -.760E+01 0.539E+00 0.199E+01 0.477E-04 -.144E-03 -.546E-03 -.258E+01 -.272E+01 0.157E+03 -.269E+00 0.322E+01 -.161E+03 0.284E+01 -.469E+00 0.459E+01 -.365E-03 0.587E-04 -.732E-03 -.671E+02 -.339E+01 0.629E+02 0.748E+02 0.285E+01 -.648E+02 -.760E+01 0.539E+00 0.199E+01 0.236E-04 -.183E-03 -.661E-03 -.258E+01 -.272E+01 0.157E+03 -.269E+00 0.322E+01 -.161E+03 0.284E+01 -.469E+00 0.459E+01 -.161E-03 0.224E-04 -.467E-03 0.310E+02 0.362E+02 0.817E+02 -.336E+02 -.409E+02 -.856E+02 0.254E+01 0.462E+01 0.394E+01 0.986E-04 -.480E-04 -.515E-03 -.609E+02 -.403E+02 0.106E+03 0.676E+02 0.446E+02 -.107E+03 -.675E+01 -.428E+01 0.119E+01 -.100E-03 0.166E-03 -.721E-03 0.310E+02 0.362E+02 0.817E+02 -.336E+02 -.409E+02 -.856E+02 0.254E+01 0.462E+01 0.394E+01 0.128E-03 -.265E-04 -.645E-03 -.609E+02 -.403E+02 0.106E+03 0.676E+02 0.446E+02 -.107E+03 -.675E+01 -.428E+01 0.119E+01 -.775E-04 0.191E-03 -.627E-03 0.439E+01 -.160E+02 -.452E+02 -.563E+01 0.199E+02 0.400E+02 0.127E+01 -.391E+01 0.521E+01 -.143E-03 0.115E-04 -.158E-03 0.164E+02 0.668E+02 -.153E+03 -.172E+02 -.744E+02 0.151E+03 0.839E+00 0.750E+01 0.193E+01 0.922E-04 0.155E-03 -.487E-03 0.439E+01 -.160E+02 -.452E+02 -.563E+01 0.199E+02 0.400E+02 0.127E+01 -.391E+01 0.521E+01 -.144E-03 0.612E-05 -.153E-03 0.164E+02 0.668E+02 -.153E+03 -.172E+02 -.744E+02 0.151E+03 0.839E+00 0.750E+01 0.193E+01 0.922E-04 0.156E-03 -.489E-03 -.495E+02 0.155E+02 -.964E+02 0.555E+02 -.194E+02 0.947E+02 -.606E+01 0.393E+01 0.167E+01 -.842E-04 -.478E-04 -.303E-03 -.484E+02 -.147E+02 -.140E+03 0.542E+02 0.167E+02 0.136E+03 -.578E+01 -.201E+01 0.365E+01 -.107E-03 -.152E-03 -.420E-03 -.495E+02 0.155E+02 -.964E+02 0.555E+02 -.194E+02 0.947E+02 -.606E+01 0.393E+01 0.167E+01 -.843E-04 -.533E-04 -.303E-03 -.484E+02 -.147E+02 -.140E+03 0.542E+02 0.167E+02 0.136E+03 -.578E+01 -.201E+01 0.365E+01 -.107E-03 -.153E-03 -.422E-03 0.418E+02 0.188E+02 -.113E+03 -.473E+02 -.228E+02 0.111E+03 0.549E+01 0.396E+01 0.143E+01 -.403E-04 -.757E-04 -.474E-03 0.694E+02 -.254E+02 -.219E+03 -.765E+02 0.280E+02 0.223E+03 0.705E+01 -.259E+01 -.372E+01 -.751E-04 0.169E-04 -.542E-03 0.418E+02 0.188E+02 -.113E+03 -.473E+02 -.228E+02 0.111E+03 0.549E+01 0.396E+01 0.143E+01 -.404E-04 -.708E-04 -.474E-03 0.694E+02 -.254E+02 -.219E+03 -.765E+02 0.280E+02 0.223E+03 0.705E+01 -.259E+01 -.372E+01 -.751E-04 0.172E-04 -.541E-03 -.387E+01 -.192E+02 -.496E+02 0.502E+01 0.233E+02 0.440E+02 -.118E+01 -.414E+01 0.562E+01 0.238E-03 0.517E-04 -.128E-03 0.843E+01 0.473E+02 -.128E+03 -.103E+02 -.531E+02 0.124E+03 0.190E+01 0.577E+01 0.405E+01 -.130E-04 -.411E-05 -.633E-03 -.387E+01 -.192E+02 -.496E+02 0.502E+01 0.233E+02 0.440E+02 -.118E+01 -.414E+01 0.562E+01 0.237E-03 0.571E-04 -.132E-03 0.843E+01 0.473E+02 -.128E+03 -.103E+02 -.531E+02 0.124E+03 0.190E+01 0.577E+01 0.405E+01 -.131E-04 -.507E-05 -.631E-03 0.708E+02 -.266E+02 -.224E+03 -.777E+02 0.291E+02 0.228E+03 0.696E+01 -.245E+01 -.393E+01 -.228E-03 0.650E-04 -.152E-03 0.388E+02 0.218E+01 -.265E+01 -.453E+02 -.274E+01 -.220E+01 0.650E+01 0.525E+00 0.477E+01 0.122E-03 0.746E-04 -.342E-03 0.708E+02 -.266E+02 -.224E+03 -.777E+02 0.291E+02 0.228E+03 0.696E+01 -.245E+01 -.393E+01 -.228E-03 0.657E-04 -.153E-03 0.388E+02 0.218E+01 -.265E+01 -.453E+02 -.274E+01 -.220E+01 0.650E+01 0.525E+00 0.477E+01 0.121E-03 0.811E-04 -.331E-03 -.497E+02 0.399E+02 -.237E+03 0.545E+02 -.443E+02 0.242E+03 -.490E+01 0.447E+01 -.511E+01 0.244E-03 -.758E-04 -.497E-03 -.331E+02 0.182E+02 -.128E+02 0.395E+02 -.205E+02 0.891E+01 -.637E+01 0.228E+01 0.376E+01 -.211E-04 0.145E-03 -.313E-03 -.497E+02 0.399E+02 -.237E+03 0.545E+02 -.443E+02 0.242E+03 -.490E+01 0.447E+01 -.511E+01 0.244E-03 -.764E-04 -.497E-03 -.331E+02 0.182E+02 -.128E+02 0.395E+02 -.205E+02 0.891E+01 -.637E+01 0.228E+01 0.376E+01 -.215E-04 0.141E-03 -.325E-03 ----------------------------------------------------------------------------------------------- 0.151E+02 0.467E+02 0.870E+02 -.782E-13 -.639E-13 0.230E-11 -.151E+02 -.468E+02 -.869E+02 0.123E-02 0.957E-02 -.147E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09738 -0.10812 15.10870 0.022088 -0.000988 -0.030226 3.50786 4.84217 15.10870 0.022088 -0.000988 -0.030226 6.87235 9.10151 21.21640 -0.030863 0.005537 -0.021492 3.26711 4.15122 21.21640 -0.030863 0.005537 -0.021492 3.13034 8.11685 18.88135 0.045828 0.060169 -0.086027 3.86578 1.65918 12.58323 0.021654 0.074980 0.024610 6.73558 3.16656 18.88135 0.045828 0.060169 -0.086027 0.26055 6.60948 12.58323 0.021654 0.074980 0.024610 0.76968 2.35864 18.71434 0.023002 0.001891 -0.031050 6.42769 7.64109 12.39269 0.020328 -0.028900 -0.020087 4.37491 7.30893 18.71434 0.023002 0.001891 -0.031050 2.82246 2.69080 12.39269 0.020328 -0.028900 -0.020087 3.18743 8.75345 20.29480 -0.006621 0.021032 0.003069 3.85902 0.60915 11.59736 0.003114 -0.050164 -0.049246 6.79267 3.80315 20.29480 -0.006621 0.021032 0.003069 0.25379 5.55945 11.59736 0.003114 -0.050164 -0.049246 3.03543 9.17703 17.90239 0.001239 -0.043924 0.035976 3.62769 1.02275 13.99835 -0.013266 -0.013265 0.032367 6.64067 4.22674 17.90239 0.001239 -0.043924 0.035976 0.02245 5.97305 13.99835 -0.013266 -0.013265 0.032367 1.96652 7.18533 18.88008 -0.015115 0.015098 0.002229 5.21580 2.34225 12.69220 -0.054378 -0.022569 -0.000469 5.57176 2.23503 18.88008 -0.015115 0.015098 0.002229 1.61057 7.29255 12.69220 -0.054378 -0.022569 -0.000469 1.35336 0.77836 16.35306 -0.074727 0.006635 -0.031386 5.40297 8.94025 14.32395 -0.008890 -0.066887 0.054225 4.95859 5.72866 16.35306 -0.074727 0.006635 -0.031386 1.79773 3.98995 14.32395 -0.008890 -0.066887 0.054225 2.16233 4.92399 16.90386 -0.053080 -0.002076 -0.081928 4.84284 4.79548 13.64692 -0.003527 -0.020222 0.043487 5.76756 -0.02630 16.90386 -0.053080 -0.002076 -0.081928 1.23761 9.74577 13.64692 -0.003527 -0.020222 0.043487 0.54174 7.83696 15.78955 0.000684 -0.036546 -0.029099 6.62561 1.93193 14.74263 0.041533 -0.019078 0.050297 4.14698 2.88666 15.78955 0.000684 -0.036546 -0.029099 3.02038 6.88223 14.74263 0.041533 -0.019078 0.050297 1.12860 0.59972 20.57485 0.045257 -0.011658 0.040858 1.26305 7.91673 21.90489 0.026841 0.041337 0.019357 4.73383 5.55002 20.57485 0.045257 -0.011658 0.040858 4.86828 2.96643 21.90489 0.026841 0.041337 0.019357 1.63864 5.37875 20.78567 0.003608 -0.004456 0.020501 1.96899 2.72041 22.09136 -0.016854 -0.024262 -0.005729 5.24387 0.42846 20.78567 0.003608 -0.004456 0.020501 5.57423 7.67071 22.09136 -0.016854 -0.024262 -0.005729 3.39315 5.13976 23.11514 -0.026249 -0.013830 -0.006846 3.20191 3.20021 19.47423 -0.014778 0.005347 0.018508 6.99838 0.18947 23.11514 -0.026249 -0.013830 -0.006846 6.80715 8.15050 19.47423 -0.014778 0.005347 0.018508 1.07791 1.41504 17.03789 -0.002882 0.008182 0.034438 5.72193 8.41782 13.49036 0.005959 0.011009 0.002839 4.68314 6.36533 17.03789 -0.002882 0.008182 0.034438 2.11669 3.46752 13.49036 0.005959 0.011009 0.002839 1.97901 0.17020 16.79500 0.031744 -0.010714 0.037400 4.72392 9.62966 14.05220 -0.057766 0.039724 -0.036606 5.58424 5.12050 16.79500 0.031744 -0.010714 0.037400 1.11868 4.67936 14.05220 -0.057766 0.039724 -0.036606 1.40388 4.48422 16.46555 0.062474 0.024859 0.034526 5.72478 5.25221 13.75074 0.005333 -0.004111 0.004149 5.00911 9.43452 16.46555 0.062474 0.024859 0.034526 2.11955 0.30192 13.75074 0.005333 -0.004111 0.004149 1.85446 5.83796 17.06253 -0.050188 0.001501 -0.016958 4.98658 3.98568 13.08249 -0.008630 0.020021 0.012582 5.45969 0.88767 17.06253 -0.050188 0.001501 -0.016958 1.38135 8.93598 13.08249 -0.008630 0.020021 0.012582 1.49434 7.76737 15.53486 0.059262 0.020299 0.044230 6.07428 2.03960 13.85427 -0.015812 0.015546 -0.044922 5.09958 2.81707 15.53486 0.059262 0.020299 0.044230 2.46905 6.98989 13.85427 -0.015812 0.015546 -0.044922 0.16677 7.11977 15.16160 -0.016887 0.033529 0.016366 0.23411 2.45399 14.58991 -0.017331 -0.004595 -0.011202 3.77200 2.16947 15.16160 -0.016887 0.033529 0.016366 3.83934 7.40429 14.58991 -0.017331 -0.004595 -0.011202 0.94105 1.19815 19.77179 0.022040 -0.005249 -0.015373 1.16374 6.96538 21.64755 -0.000220 0.003844 0.081934 4.54629 6.14845 19.77179 0.022040 -0.005249 -0.015373 4.76898 2.01509 21.64755 -0.000220 0.003844 0.081934 1.94267 0.06930 20.33967 -0.000457 0.045361 -0.002089 2.07443 8.18993 21.37532 -0.031100 -0.032279 0.018866 5.54790 5.01960 20.33967 -0.000457 0.045361 -0.002089 5.67966 3.23964 21.37532 -0.031100 -0.032279 0.018866 0.83759 4.80308 20.55987 0.048353 0.011331 -0.031680 1.14545 3.01470 22.51396 -0.032635 0.008344 0.011786 4.44282 -0.14722 20.55987 0.048353 0.011331 -0.031680 4.75068 7.96499 22.51396 -0.032635 0.008344 0.011786 1.79952 5.96617 19.98078 -0.015751 0.020094 -0.044307 1.68744 1.93369 21.53499 0.046408 -0.015910 0.008773 5.40475 1.01587 19.98078 -0.015751 0.020094 -0.044307 5.29268 6.88399 21.53499 0.046408 -0.015910 0.008773 2.58761 5.40553 23.59406 0.045826 0.012440 0.019727 2.41601 3.13218 18.88710 -0.005550 -0.016851 -0.053334 6.19284 0.45523 23.59406 0.045826 0.012440 0.019727 6.02124 8.08248 18.88710 -0.005550 -0.016851 -0.053334 0.33608 -0.32931 23.73224 -0.030735 -0.020139 0.037472 0.40848 7.85903 18.98773 0.021718 -0.039435 -0.060516 3.94132 4.62098 23.73224 -0.030735 -0.020139 0.037472 4.01371 2.90874 18.98773 0.021718 -0.039435 -0.060516 ----------------------------------------------------------------------------------- total drift: -0.002356 0.003145 0.004301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5169539198 eV energy without entropy= -504.5007667240 energy(sigma->0) = -504.50886032 d Force = 0.4472076E-03[ 0.675E-04, 0.827E-03] d Energy = 0.4580656E-03-0.109E-04 d Force =-0.3787525E+01[-0.378E+01,-0.379E+01] d Ewald =-0.3787523E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1664459E-02 (-0.1212937E+00) number of electron 319.9999992 magnetization augmentation part 24.2857148 magnetization free energy = -0.499304539098E+03 energy without entropy= -0.499288427516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2136884E-02 (-0.2381141E-02) number of electron 319.9999992 magnetization augmentation part 24.2851855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 1.0795 free energy = -0.499306675982E+03 energy without entropy= -0.499290529960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1522616E-03 (-0.4207642E-04) number of electron 319.9999992 magnetization augmentation part 24.2859453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.0371 1.7722 free energy = -0.499306523721E+03 energy without entropy= -0.499290492519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4030262E-05 (-0.2951746E-04) number of electron 319.9999992 magnetization augmentation part 24.2833065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 1.8935 1.0058 0.5368 free energy = -0.499306527751E+03 energy without entropy= -0.499289809084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1538179E-04 (-0.8310385E-05) number of electron 319.9999992 magnetization augmentation part 24.2886990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.1562 1.0230 1.0230 0.1943 free energy = -0.499306543133E+03 energy without entropy= -0.499291251849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3162491E-04 (-0.2918828E-05) number of electron 319.9999992 magnetization augmentation part 24.2855113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 2.3270 1.1128 1.1128 0.8020 0.1919 free energy = -0.499306511508E+03 energy without entropy= -0.499290360111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2094006E-05 (-0.1549446E-05) number of electron 319.9999992 magnetization augmentation part 24.2855113 magnetization free energy = -0.499306513602E+03 energy without entropy= -0.499290460788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5377 2 -41.5377 3 -44.5013 4 -44.5013 5 -99.8723 6 -96.0161 7 -99.8723 8 -96.0156 9 -79.6241 10 -75.7136 11 -79.6241 12 -75.7146 13 -79.8667 14 -75.3275 15 -79.8667 16 -75.3262 17 -79.2067 18 -76.1412 19 -79.2067 20 -76.1412 21 -79.5872 22 -75.9626 23 -79.5872 24 -75.9618 25 -78.4040 26 -77.0347 27 -78.4040 28 -77.0347 29 -78.7302 30 -76.5124 31 -78.7302 32 -76.5124 33 -77.4516 34 -77.4220 35 -77.4516 36 -77.4220 37 -80.5397 38 -80.5143 39 -80.5397 40 -80.5143 41 -80.5045 42 -80.8404 43 -80.5045 44 -80.8404 45 -81.7700 46 -79.8404 47 -81.7700 48 -79.8404 49 -42.3505 50 -39.5610 51 -42.3505 52 -39.5611 53 -42.1185 54 -40.1564 55 -42.1185 56 -40.1564 57 -42.4334 58 -39.7814 59 -42.4334 60 -39.7814 61 -42.5129 62 -39.7205 63 -42.5129 64 -39.7204 65 -41.1453 66 -39.6577 67 -41.1453 68 -39.6576 69 -40.2131 70 -41.1829 71 -40.2131 72 -41.1828 73 -43.3249 74 -44.0670 75 -43.3249 76 -44.0670 77 -43.8539 78 -43.7087 79 -43.8539 80 -43.7087 81 -43.5120 82 -44.9420 83 -43.5120 84 -44.9420 85 -43.5165 86 -43.8272 87 -43.5165 88 -43.8272 89 -45.6106 90 -43.2554 91 -45.6106 92 -43.2554 93 -45.4973 94 -43.1107 95 -45.4973 96 -43.1107 E-fermi : -1.8429 XC(G=0): -4.3267 alpha+bet : -3.1374 Fermi energy: -1.8429497693 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3180 2.00000 2 -28.3014 2.00000 3 -26.4426 2.00000 4 -26.4360 2.00000 5 -25.6118 2.00000 6 -25.5716 2.00000 7 -25.3347 2.00000 8 -25.3249 2.00000 9 -25.2294 2.00000 10 -25.0447 2.00000 11 -24.9186 2.00000 12 -24.9107 2.00000 13 -24.5113 2.00000 14 -24.5063 2.00000 15 -24.4363 2.00000 16 -24.4163 2.00000 17 -24.1626 2.00000 18 -24.1483 2.00000 19 -24.1362 2.00000 20 -24.1092 2.00000 21 -23.9686 2.00000 22 -23.8583 2.00000 23 -23.4607 2.00000 24 -23.4476 2.00000 25 -23.1589 2.00000 26 -23.1447 2.00000 27 -22.1842 2.00000 28 -22.1737 2.00000 29 -21.8553 2.00000 30 -21.8515 2.00000 31 -21.5789 2.00000 32 -21.4910 2.00000 33 -21.2069 2.00000 34 -21.1147 2.00000 35 -20.3454 2.00000 36 -20.3144 2.00000 37 -20.2842 2.00000 38 -20.2456 2.00000 39 -20.1185 2.00000 40 -20.0265 2.00000 41 -14.6353 2.00000 42 -14.3266 2.00000 43 -14.3097 2.00000 44 -14.2139 2.00000 45 -13.6517 2.00000 46 -13.4861 2.00000 47 -13.2896 2.00000 48 -13.2330 2.00000 49 -13.1537 2.00000 50 -12.8209 2.00000 51 -12.7764 2.00000 52 -12.6840 2.00000 53 -12.5509 2.00000 54 -12.5236 2.00000 55 -11.8568 2.00000 56 -11.7153 2.00000 57 -11.5980 2.00000 58 -11.4751 2.00000 59 -11.3897 2.00000 60 -11.3425 2.00000 61 -11.2836 2.00000 62 -11.2826 2.00000 63 -11.1829 2.00000 64 -10.9933 2.00000 65 -10.8440 2.00000 66 -10.8372 2.00000 67 -10.6169 2.00000 68 -10.6103 2.00000 69 -10.4876 2.00000 70 -10.3563 2.00000 71 -10.1963 2.00000 72 -10.0716 2.00000 73 -10.0212 2.00000 74 -9.9759 2.00000 75 -9.9242 2.00000 76 -9.8890 2.00000 77 -9.8789 2.00000 78 -9.7421 2.00000 79 -9.6195 2.00000 80 -9.5976 2.00000 81 -9.5674 2.00000 82 -9.4475 2.00000 83 -9.4352 2.00000 84 -9.3560 2.00000 85 -9.1444 2.00000 86 -8.7035 2.00000 87 -8.6519 2.00000 88 -8.5420 2.00000 89 -8.5312 2.00000 90 -8.3842 2.00000 91 -8.3416 2.00000 92 -8.3015 2.00000 93 -8.2428 2.00000 94 -8.1965 2.00000 95 -8.1520 2.00000 96 -8.1422 2.00000 97 -8.0330 2.00000 98 -8.0200 2.00000 99 -7.9136 2.00000 100 -7.8226 2.00000 101 -7.7943 2.00000 102 -7.7338 2.00000 103 -7.7118 2.00000 104 -7.6875 2.00000 105 -7.6522 2.00000 106 -7.6514 2.00000 107 -7.6076 2.00000 108 -7.5537 2.00000 109 -7.5504 2.00000 110 -7.5405 2.00000 111 -7.5108 2.00000 112 -7.4906 2.00000 113 -7.4638 2.00000 114 -7.2664 2.00000 115 -7.0999 2.00000 116 -6.9661 2.00000 117 -6.7979 2.00000 118 -6.7975 2.00000 119 -6.7096 2.00000 120 -6.6864 2.00000 121 -6.6483 2.00000 122 -6.6208 2.00000 123 -6.4975 2.00000 124 -6.4093 2.00000 125 -6.2795 2.00000 126 -6.1217 2.00000 127 -6.0168 2.00000 128 -6.0117 2.00000 129 -5.9236 2.00000 130 -5.9162 2.00000 131 -5.8878 2.00000 132 -5.8125 2.00000 133 -5.5344 2.00000 134 -5.4714 2.00000 135 -5.2736 2.00000 136 -5.2546 2.00000 137 -4.9848 2.00000 138 -4.9299 2.00000 139 -4.8749 2.00000 140 -4.7183 2.00000 141 -4.5650 2.00000 142 -4.4302 2.00000 143 -4.4027 2.00000 144 -4.3136 2.00000 145 -4.2151 2.00000 146 -4.1687 2.00000 147 -3.9368 2.00000 148 -3.8953 2.00000 149 -3.7780 2.00000 150 -3.7746 2.00000 151 -3.6786 2.00000 152 -3.6773 2.00000 153 -3.4494 2.00000 154 -3.3945 2.00000 155 -2.4828 2.00000 156 -2.3957 2.00000 157 -2.2048 2.00000 158 -2.1190 2.00000 159 -1.9194 1.96942 160 -1.8869 1.78653 161 -1.8394 0.91946 162 -0.7327 0.00000 163 -0.0184 0.00000 164 0.0088 0.00000 165 0.6642 0.00000 166 0.9765 0.00000 167 1.3867 0.00000 168 1.5700 0.00000 169 1.7143 0.00000 170 1.7650 0.00000 171 2.0620 0.00000 172 2.1252 0.00000 173 2.4242 0.00000 174 2.4727 0.00000 175 2.6455 0.00000 176 2.7380 0.00000 177 2.7495 0.00000 178 2.8263 0.00000 179 2.9730 0.00000 180 3.0655 0.00000 181 3.0944 0.00000 182 3.1399 0.00000 183 3.1483 0.00000 184 3.3345 0.00000 185 3.3366 0.00000 186 3.4631 0.00000 187 3.5297 0.00000 188 3.6255 0.00000 189 3.6476 0.00000 190 3.7866 0.00000 191 3.7884 0.00000 192 3.9826 0.00000 193 3.9878 0.00000 194 4.1724 0.00000 195 4.2066 0.00000 196 4.2242 0.00000 197 4.2518 0.00000 198 4.3648 0.00000 199 4.4684 0.00000 200 4.4952 0.00000 201 4.5887 0.00000 202 4.7450 0.00000 203 4.9155 0.00000 204 4.9660 0.00000 205 4.9892 0.00000 206 5.0148 0.00000 207 5.1125 0.00000 208 5.1818 0.00000 209 5.2964 0.00000 210 5.3085 0.00000 211 5.3636 0.00000 212 5.4145 0.00000 213 5.4727 0.00000 214 5.5421 0.00000 215 5.5755 0.00000 216 5.6359 0.00000 217 5.6951 0.00000 218 5.7091 0.00000 219 5.7519 0.00000 220 5.8097 0.00000 221 5.8326 0.00000 222 5.8618 0.00000 223 5.9504 0.00000 224 6.0122 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3117 2.00000 2 -28.3034 2.00000 3 -26.4408 2.00000 4 -26.4375 2.00000 5 -25.6022 2.00000 6 -25.5820 2.00000 7 -25.3370 2.00000 8 -25.3317 2.00000 9 -25.1849 2.00000 10 -25.0891 2.00000 11 -24.9311 2.00000 12 -24.9256 2.00000 13 -24.5539 2.00000 14 -24.5468 2.00000 15 -24.4306 2.00000 16 -24.4206 2.00000 17 -24.2024 2.00000 18 -24.1952 2.00000 19 -24.0428 2.00000 20 -24.0218 2.00000 21 -23.9248 2.00000 22 -23.8573 2.00000 23 -23.4607 2.00000 24 -23.4540 2.00000 25 -23.1541 2.00000 26 -23.1468 2.00000 27 -22.1794 2.00000 28 -22.1738 2.00000 29 -21.8767 2.00000 30 -21.8733 2.00000 31 -21.5393 2.00000 32 -21.4940 2.00000 33 -21.1810 2.00000 34 -21.1378 2.00000 35 -20.3268 2.00000 36 -20.3117 2.00000 37 -20.2938 2.00000 38 -20.2741 2.00000 39 -20.0878 2.00000 40 -20.0423 2.00000 41 -14.6119 2.00000 42 -14.4321 2.00000 43 -14.3204 2.00000 44 -14.3138 2.00000 45 -13.6425 2.00000 46 -13.5465 2.00000 47 -13.2826 2.00000 48 -13.2319 2.00000 49 -12.9983 2.00000 50 -12.9975 2.00000 51 -12.9043 2.00000 52 -12.7607 2.00000 53 -12.4838 2.00000 54 -12.3614 2.00000 55 -11.8252 2.00000 56 -11.7927 2.00000 57 -11.5005 2.00000 58 -11.4586 2.00000 59 -11.3147 2.00000 60 -11.2994 2.00000 61 -11.1930 2.00000 62 -11.1892 2.00000 63 -11.0865 2.00000 64 -10.9676 2.00000 65 -10.8286 2.00000 66 -10.7335 2.00000 67 -10.7165 2.00000 68 -10.6345 2.00000 69 -10.5200 2.00000 70 -10.4333 2.00000 71 -10.1520 2.00000 72 -10.0397 2.00000 73 -9.9732 2.00000 74 -9.9647 2.00000 75 -9.9575 2.00000 76 -9.8721 2.00000 77 -9.7911 2.00000 78 -9.7780 2.00000 79 -9.6939 2.00000 80 -9.6389 2.00000 81 -9.5412 2.00000 82 -9.4547 2.00000 83 -9.4164 2.00000 84 -9.3293 2.00000 85 -9.1036 2.00000 86 -8.8164 2.00000 87 -8.6628 2.00000 88 -8.5630 2.00000 89 -8.5190 2.00000 90 -8.4119 2.00000 91 -8.3507 2.00000 92 -8.3179 2.00000 93 -8.2191 2.00000 94 -8.1913 2.00000 95 -8.0966 2.00000 96 -8.0841 2.00000 97 -8.0000 2.00000 98 -7.9951 2.00000 99 -7.9429 2.00000 100 -7.9196 2.00000 101 -7.8446 2.00000 102 -7.8287 2.00000 103 -7.7767 2.00000 104 -7.7266 2.00000 105 -7.7040 2.00000 106 -7.6264 2.00000 107 -7.6123 2.00000 108 -7.5502 2.00000 109 -7.5392 2.00000 110 -7.5197 2.00000 111 -7.4673 2.00000 112 -7.4662 2.00000 113 -7.4390 2.00000 114 -7.3742 2.00000 115 -7.0239 2.00000 116 -6.9921 2.00000 117 -6.7950 2.00000 118 -6.7857 2.00000 119 -6.6945 2.00000 120 -6.6744 2.00000 121 -6.6646 2.00000 122 -6.6434 2.00000 123 -6.3836 2.00000 124 -6.3824 2.00000 125 -6.2275 2.00000 126 -6.1662 2.00000 127 -6.1298 2.00000 128 -6.0556 2.00000 129 -5.9258 2.00000 130 -5.9215 2.00000 131 -5.8969 2.00000 132 -5.8956 2.00000 133 -5.5665 2.00000 134 -5.5151 2.00000 135 -5.2555 2.00000 136 -5.2393 2.00000 137 -4.9854 2.00000 138 -4.9576 2.00000 139 -4.8715 2.00000 140 -4.7966 2.00000 141 -4.5254 2.00000 142 -4.4688 2.00000 143 -4.3394 2.00000 144 -4.2971 2.00000 145 -4.2263 2.00000 146 -4.2229 2.00000 147 -3.9221 2.00000 148 -3.9143 2.00000 149 -3.7699 2.00000 150 -3.7574 2.00000 151 -3.6953 2.00000 152 -3.6896 2.00000 153 -3.4253 2.00000 154 -3.3964 2.00000 155 -2.4530 2.00000 156 -2.4105 2.00000 157 -2.1796 2.00000 158 -2.1377 2.00000 159 -1.9177 1.96551 160 -1.9014 1.90183 161 -1.4931 0.00000 162 -0.7438 0.00000 163 -0.1464 0.00000 164 0.2419 0.00000 165 0.4734 0.00000 166 0.7538 0.00000 167 1.1871 0.00000 168 1.4822 0.00000 169 1.5475 0.00000 170 1.9381 0.00000 171 2.1256 0.00000 172 2.3122 0.00000 173 2.3847 0.00000 174 2.5542 0.00000 175 2.6237 0.00000 176 2.7115 0.00000 177 2.8282 0.00000 178 2.8573 0.00000 179 3.0739 0.00000 180 3.1158 0.00000 181 3.1908 0.00000 182 3.2652 0.00000 183 3.3023 0.00000 184 3.3535 0.00000 185 3.3698 0.00000 186 3.3947 0.00000 187 3.5164 0.00000 188 3.6795 0.00000 189 3.7832 0.00000 190 3.7838 0.00000 191 3.8515 0.00000 192 3.8988 0.00000 193 4.0189 0.00000 194 4.1038 0.00000 195 4.1448 0.00000 196 4.3097 0.00000 197 4.4476 0.00000 198 4.4738 0.00000 199 4.5113 0.00000 200 4.5874 0.00000 201 4.6509 0.00000 202 4.6842 0.00000 203 4.7768 0.00000 204 4.7886 0.00000 205 4.8259 0.00000 206 5.0012 0.00000 207 5.0402 0.00000 208 5.1615 0.00000 209 5.1629 0.00000 210 5.2489 0.00000 211 5.3771 0.00000 212 5.4121 0.00000 213 5.4373 0.00000 214 5.4945 0.00000 215 5.5764 0.00000 216 5.5818 0.00000 217 5.6816 0.00000 218 5.7281 0.00000 219 5.7870 0.00000 220 5.7871 0.00000 221 5.9037 0.00000 222 5.9209 0.00000 223 5.9897 0.00000 224 6.0665 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3097 2.00000 2 -28.3097 2.00000 3 -26.4393 2.00000 4 -26.4393 2.00000 5 -25.5886 2.00000 6 -25.5886 2.00000 7 -25.3623 2.00000 8 -25.3623 2.00000 9 -25.0870 2.00000 10 -25.0870 2.00000 11 -24.9383 2.00000 12 -24.9383 2.00000 13 -24.5093 2.00000 14 -24.5093 2.00000 15 -24.4266 2.00000 16 -24.4261 2.00000 17 -24.1601 2.00000 18 -24.1601 2.00000 19 -24.1202 2.00000 20 -24.1202 2.00000 21 -23.9068 2.00000 22 -23.9068 2.00000 23 -23.4545 2.00000 24 -23.4545 2.00000 25 -23.1524 2.00000 26 -23.1524 2.00000 27 -22.1793 2.00000 28 -22.1793 2.00000 29 -21.8538 2.00000 30 -21.8537 2.00000 31 -21.5338 2.00000 32 -21.5338 2.00000 33 -21.1646 2.00000 34 -21.1646 2.00000 35 -20.3266 2.00000 36 -20.3258 2.00000 37 -20.2652 2.00000 38 -20.2646 2.00000 39 -20.0727 2.00000 40 -20.0725 2.00000 41 -14.4807 2.00000 42 -14.4807 2.00000 43 -14.3170 2.00000 44 -14.3170 2.00000 45 -13.3986 2.00000 46 -13.3986 2.00000 47 -13.3164 2.00000 48 -13.3164 2.00000 49 -13.0481 2.00000 50 -13.0481 2.00000 51 -12.7524 2.00000 52 -12.7524 2.00000 53 -12.5734 2.00000 54 -12.5734 2.00000 55 -11.6864 2.00000 56 -11.6864 2.00000 57 -11.5385 2.00000 58 -11.5385 2.00000 59 -11.4071 2.00000 60 -11.4071 2.00000 61 -11.2419 2.00000 62 -11.2419 2.00000 63 -11.1021 2.00000 64 -11.1021 2.00000 65 -10.7772 2.00000 66 -10.7769 2.00000 67 -10.6673 2.00000 68 -10.6673 2.00000 69 -10.5662 2.00000 70 -10.5662 2.00000 71 -10.0932 2.00000 72 -10.0932 2.00000 73 -10.0050 2.00000 74 -10.0049 2.00000 75 -9.8701 2.00000 76 -9.8701 2.00000 77 -9.6667 2.00000 78 -9.6666 2.00000 79 -9.6192 2.00000 80 -9.6191 2.00000 81 -9.5866 2.00000 82 -9.5866 2.00000 83 -9.4245 2.00000 84 -9.4245 2.00000 85 -8.9581 2.00000 86 -8.9580 2.00000 87 -8.5937 2.00000 88 -8.5937 2.00000 89 -8.4174 2.00000 90 -8.4173 2.00000 91 -8.3140 2.00000 92 -8.3140 2.00000 93 -8.2582 2.00000 94 -8.2582 2.00000 95 -8.1141 2.00000 96 -8.1141 2.00000 97 -8.0081 2.00000 98 -8.0081 2.00000 99 -7.8741 2.00000 100 -7.8741 2.00000 101 -7.7969 2.00000 102 -7.7969 2.00000 103 -7.6415 2.00000 104 -7.6415 2.00000 105 -7.6187 2.00000 106 -7.6187 2.00000 107 -7.5768 2.00000 108 -7.5766 2.00000 109 -7.5401 2.00000 110 -7.5400 2.00000 111 -7.5307 2.00000 112 -7.5307 2.00000 113 -7.3917 2.00000 114 -7.3917 2.00000 115 -7.0772 2.00000 116 -7.0771 2.00000 117 -6.8571 2.00000 118 -6.8570 2.00000 119 -6.6842 2.00000 120 -6.6841 2.00000 121 -6.6247 2.00000 122 -6.6244 2.00000 123 -6.4235 2.00000 124 -6.4234 2.00000 125 -6.1230 2.00000 126 -6.1229 2.00000 127 -6.0677 2.00000 128 -6.0676 2.00000 129 -5.9244 2.00000 130 -5.9243 2.00000 131 -5.8504 2.00000 132 -5.8504 2.00000 133 -5.4928 2.00000 134 -5.4928 2.00000 135 -5.2726 2.00000 136 -5.2725 2.00000 137 -4.9602 2.00000 138 -4.9601 2.00000 139 -4.7756 2.00000 140 -4.7756 2.00000 141 -4.4896 2.00000 142 -4.4896 2.00000 143 -4.3566 2.00000 144 -4.3565 2.00000 145 -4.2261 2.00000 146 -4.2260 2.00000 147 -3.9160 2.00000 148 -3.9156 2.00000 149 -3.7521 2.00000 150 -3.7515 2.00000 151 -3.7066 2.00000 152 -3.7062 2.00000 153 -3.4169 2.00000 154 -3.4168 2.00000 155 -2.4345 2.00000 156 -2.4341 2.00000 157 -2.1614 2.00000 158 -2.1608 2.00000 159 -1.9068 1.92924 160 -1.9061 1.92578 161 -1.4535 0.00000 162 -1.4535 0.00000 163 0.3459 0.00000 164 0.3459 0.00000 165 0.9811 0.00000 166 0.9811 0.00000 167 1.1876 0.00000 168 1.1876 0.00000 169 1.5883 0.00000 170 1.5883 0.00000 171 1.9218 0.00000 172 1.9218 0.00000 173 2.4012 0.00000 174 2.4012 0.00000 175 2.7799 0.00000 176 2.7799 0.00000 177 2.8988 0.00000 178 2.8988 0.00000 179 3.1317 0.00000 180 3.1317 0.00000 181 3.1638 0.00000 182 3.1638 0.00000 183 3.2572 0.00000 184 3.2572 0.00000 185 3.4217 0.00000 186 3.4217 0.00000 187 3.6221 0.00000 188 3.6221 0.00000 189 3.7223 0.00000 190 3.7224 0.00000 191 3.9232 0.00000 192 3.9232 0.00000 193 4.2208 0.00000 194 4.2209 0.00000 195 4.2531 0.00000 196 4.2531 0.00000 197 4.3442 0.00000 198 4.3442 0.00000 199 4.4650 0.00000 200 4.4650 0.00000 201 4.6583 0.00000 202 4.6585 0.00000 203 4.7846 0.00000 204 4.7846 0.00000 205 4.9181 0.00000 206 4.9182 0.00000 207 5.0124 0.00000 208 5.0124 0.00000 209 5.0561 0.00000 210 5.0562 0.00000 211 5.2951 0.00000 212 5.2952 0.00000 213 5.4733 0.00000 214 5.4735 0.00000 215 5.6206 0.00000 216 5.6207 0.00000 217 5.6638 0.00000 218 5.6638 0.00000 219 5.7420 0.00000 220 5.7420 0.00000 221 5.8631 0.00000 222 5.8632 0.00000 223 5.9103 0.00000 224 5.9104 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3084 2.00000 2 -28.3066 2.00000 3 -26.4397 2.00000 4 -26.4385 2.00000 5 -25.5969 2.00000 6 -25.5772 2.00000 7 -25.3729 2.00000 8 -25.3592 2.00000 9 -25.0860 2.00000 10 -25.0851 2.00000 11 -24.9748 2.00000 12 -24.9233 2.00000 13 -24.5611 2.00000 14 -24.5546 2.00000 15 -24.4261 2.00000 16 -24.4251 2.00000 17 -24.1997 2.00000 18 -24.1977 2.00000 19 -24.0490 2.00000 20 -24.0051 2.00000 21 -23.9245 2.00000 22 -23.8614 2.00000 23 -23.4580 2.00000 24 -23.4565 2.00000 25 -23.1569 2.00000 26 -23.1443 2.00000 27 -22.1785 2.00000 28 -22.1750 2.00000 29 -21.8828 2.00000 30 -21.8704 2.00000 31 -21.5325 2.00000 32 -21.4909 2.00000 33 -21.1938 2.00000 34 -21.1312 2.00000 35 -20.3269 2.00000 36 -20.3153 2.00000 37 -20.2893 2.00000 38 -20.2769 2.00000 39 -20.0839 2.00000 40 -20.0442 2.00000 41 -14.5666 2.00000 42 -14.5130 2.00000 43 -14.3225 2.00000 44 -14.3129 2.00000 45 -13.5504 2.00000 46 -13.4129 2.00000 47 -13.3082 2.00000 48 -13.2924 2.00000 49 -13.0881 2.00000 50 -13.0566 2.00000 51 -12.8810 2.00000 52 -12.7838 2.00000 53 -12.5393 2.00000 54 -12.3534 2.00000 55 -11.7113 2.00000 56 -11.6424 2.00000 57 -11.5317 2.00000 58 -11.5202 2.00000 59 -11.4119 2.00000 60 -11.2602 2.00000 61 -11.2433 2.00000 62 -11.1516 2.00000 63 -11.0172 2.00000 64 -11.0160 2.00000 65 -10.8302 2.00000 66 -10.7610 2.00000 67 -10.7219 2.00000 68 -10.6268 2.00000 69 -10.5543 2.00000 70 -10.4727 2.00000 71 -10.0756 2.00000 72 -10.0244 2.00000 73 -9.9921 2.00000 74 -9.9636 2.00000 75 -9.9203 2.00000 76 -9.8900 2.00000 77 -9.8057 2.00000 78 -9.7210 2.00000 79 -9.6941 2.00000 80 -9.5840 2.00000 81 -9.5629 2.00000 82 -9.5164 2.00000 83 -9.4124 2.00000 84 -9.3303 2.00000 85 -9.0258 2.00000 86 -9.0223 2.00000 87 -8.6759 2.00000 88 -8.5299 2.00000 89 -8.4875 2.00000 90 -8.4351 2.00000 91 -8.3931 2.00000 92 -8.3211 2.00000 93 -8.2115 2.00000 94 -8.1678 2.00000 95 -8.1311 2.00000 96 -8.0652 2.00000 97 -8.0120 2.00000 98 -7.9734 2.00000 99 -7.9496 2.00000 100 -7.9049 2.00000 101 -7.8209 2.00000 102 -7.7818 2.00000 103 -7.6983 2.00000 104 -7.6979 2.00000 105 -7.6639 2.00000 106 -7.6484 2.00000 107 -7.5738 2.00000 108 -7.5695 2.00000 109 -7.5375 2.00000 110 -7.5182 2.00000 111 -7.4742 2.00000 112 -7.4544 2.00000 113 -7.4166 2.00000 114 -7.4008 2.00000 115 -7.1175 2.00000 116 -7.0609 2.00000 117 -6.8895 2.00000 118 -6.8035 2.00000 119 -6.6934 2.00000 120 -6.6617 2.00000 121 -6.6427 2.00000 122 -6.5654 2.00000 123 -6.4394 2.00000 124 -6.2796 2.00000 125 -6.1991 2.00000 126 -6.1786 2.00000 127 -6.1432 2.00000 128 -6.1143 2.00000 129 -5.9379 2.00000 130 -5.9225 2.00000 131 -5.8917 2.00000 132 -5.8889 2.00000 133 -5.5927 2.00000 134 -5.4755 2.00000 135 -5.2396 2.00000 136 -5.2380 2.00000 137 -4.9786 2.00000 138 -4.9576 2.00000 139 -4.8376 2.00000 140 -4.8322 2.00000 141 -4.5179 2.00000 142 -4.4745 2.00000 143 -4.3590 2.00000 144 -4.3026 2.00000 145 -4.2210 2.00000 146 -4.2097 2.00000 147 -3.9278 2.00000 148 -3.9033 2.00000 149 -3.7903 2.00000 150 -3.7440 2.00000 151 -3.7203 2.00000 152 -3.6823 2.00000 153 -3.4116 2.00000 154 -3.3997 2.00000 155 -2.4679 2.00000 156 -2.4064 2.00000 157 -2.1794 2.00000 158 -2.1297 2.00000 159 -1.9099 1.94159 160 -1.9061 1.92586 161 -1.1757 0.00000 162 -1.1517 0.00000 163 -0.1889 0.00000 164 -0.0012 0.00000 165 0.7903 0.00000 166 0.9626 0.00000 167 1.2730 0.00000 168 1.6474 0.00000 169 1.7338 0.00000 170 1.8022 0.00000 171 1.9958 0.00000 172 2.0327 0.00000 173 2.4697 0.00000 174 2.5587 0.00000 175 2.5774 0.00000 176 2.7556 0.00000 177 2.8031 0.00000 178 2.8442 0.00000 179 2.9633 0.00000 180 3.0166 0.00000 181 3.1877 0.00000 182 3.2421 0.00000 183 3.2877 0.00000 184 3.3433 0.00000 185 3.3704 0.00000 186 3.4041 0.00000 187 3.5585 0.00000 188 3.6082 0.00000 189 3.6587 0.00000 190 3.7519 0.00000 191 3.8556 0.00000 192 3.8791 0.00000 193 4.0193 0.00000 194 4.1663 0.00000 195 4.2590 0.00000 196 4.3207 0.00000 197 4.4122 0.00000 198 4.4917 0.00000 199 4.5148 0.00000 200 4.5152 0.00000 201 4.7122 0.00000 202 4.7809 0.00000 203 4.7989 0.00000 204 4.9009 0.00000 205 4.9454 0.00000 206 5.0120 0.00000 207 5.0401 0.00000 208 5.0878 0.00000 209 5.2386 0.00000 210 5.2437 0.00000 211 5.3017 0.00000 212 5.4241 0.00000 213 5.4725 0.00000 214 5.4837 0.00000 215 5.5433 0.00000 216 5.5824 0.00000 217 5.6502 0.00000 218 5.6610 0.00000 219 5.7160 0.00000 220 5.7789 0.00000 221 5.7917 0.00000 222 5.9054 0.00000 223 5.9256 0.00000 224 5.9676 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.002 0.000 0.007 -0.004 9.683 30.958 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.917 0.001 -0.000 10.351 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.001 10.351 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.003 -0.043 0.023 0.000 0.005 -0.004 0.009 0.008 -0.010 -0.012 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.023 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.012 0.001 -0.000 0.020 -0.020 0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289292 Edisp (eV): -5.21476 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78531.16263 78626.95445-85172.47284 -270.98511 576.67579 100.07542 Hartree 83317.37956 83548.84027-77603.43140 -105.76243 264.42988 77.49238 E(xc) -1469.90927 -1470.66035 -1472.79431 -0.95074 1.62468 0.14389 Local ************************158441.66940 335.24048 -762.09437 -178.13358 n-local -844.18831 -838.20096 -852.16354 -1.77831 2.65288 0.99245 augment 205.86924 212.00670 218.04957 2.62451 -5.24287 0.14771 Kinetic 6051.26710 6125.47448 6232.05552 41.15529 -77.81283 0.04420 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70631 -6.76717 -5.76466 0.02899 0.17076 -0.03800 ------------------------------------------------------------------------------------- Total 3.07908 -2.87025 -2.11361 -0.42731 0.40392 0.72446 in kB 2.65787 -2.47760 -1.82448 -0.36885 0.34867 0.62536 external pressure = -0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.379E+01 -.316E+01 0.147E+03 -.299E+01 0.309E+01 -.148E+03 -.821E+00 0.773E-01 0.148E+01 0.407E-03 -.154E-02 0.267E-02 0.379E+01 -.316E+01 0.147E+03 -.299E+01 0.309E+01 -.148E+03 -.821E+00 0.773E-01 0.148E+01 -.161E-03 0.181E-02 0.301E-02 0.355E+01 -.249E+01 -.281E+03 -.368E+01 0.188E+01 0.280E+03 0.114E+00 0.642E+00 0.128E+01 0.123E-03 -.171E-03 0.166E-02 0.355E+01 -.249E+01 -.281E+03 -.368E+01 0.188E+01 0.280E+03 0.114E+00 0.642E+00 0.128E+01 0.119E-03 -.102E-03 0.169E-02 -.354E+01 -.122E+02 -.284E+03 0.286E+01 0.139E+02 0.279E+03 0.702E+00 -.165E+01 0.539E+01 -.475E-03 0.196E-03 0.519E-02 0.406E+01 0.774E+01 0.990E+03 -.559E+01 -.101E+02 -.996E+03 0.150E+01 0.241E+01 0.624E+01 0.880E-03 0.308E-02 0.160E-01 -.354E+01 -.122E+02 -.284E+03 0.286E+01 0.139E+02 0.279E+03 0.702E+00 -.165E+01 0.539E+01 -.366E-03 0.747E-03 0.586E-02 0.406E+01 0.775E+01 0.990E+03 -.559E+01 -.101E+02 -.996E+03 0.150E+01 0.241E+01 0.624E+01 0.190E-02 0.394E-02 -.415E-02 -.187E+03 0.109E+03 -.196E+03 0.223E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.876E+01 0.251E-03 0.649E-03 0.729E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.143E+02 0.617E-02 -.925E-02 0.137E-02 -.187E+03 0.109E+03 -.196E+03 0.223E+03 -.130E+03 0.187E+03 -.357E+02 0.212E+02 0.876E+01 0.296E-03 0.534E-03 0.642E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.143E+02 -.676E-02 0.114E-01 0.272E-02 -.318E+02 -.100E+03 -.827E+03 0.352E+02 0.113E+03 0.859E+03 -.339E+01 -.127E+02 -.320E+02 -.163E-02 0.154E-02 0.660E-02 -.224E+00 0.218E+03 0.127E+04 0.496E-01 -.257E+03 -.131E+04 0.179E+00 0.386E+02 0.376E+02 0.393E-03 -.127E-01 -.681E-02 -.318E+02 -.100E+03 -.827E+03 0.352E+02 0.113E+03 0.859E+03 -.339E+01 -.127E+02 -.320E+02 -.160E-02 0.187E-02 0.676E-02 -.224E+00 0.218E+03 0.127E+04 0.496E-01 -.257E+03 -.131E+04 0.179E+00 0.386E+02 0.376E+02 0.623E-03 0.919E-02 0.291E-02 0.361E+01 -.189E+03 0.813E+02 -.498E+01 0.226E+03 -.115E+03 0.138E+01 -.369E+02 0.342E+02 -.233E-02 -.402E-02 0.732E-02 0.565E+02 0.116E+03 0.499E+03 -.625E+02 -.130E+03 -.469E+03 0.596E+01 0.143E+02 -.299E+02 -.217E-02 -.748E-02 0.227E-01 0.361E+01 -.189E+03 0.813E+02 -.498E+01 0.226E+03 -.115E+03 0.138E+01 -.369E+02 0.342E+02 -.205E-02 -.234E-02 0.758E-02 0.565E+02 0.116E+03 0.499E+03 -.625E+02 -.130E+03 -.469E+03 0.596E+01 0.143E+02 -.299E+02 0.163E-02 0.576E-02 0.216E-04 0.177E+03 0.144E+03 -.249E+03 -.210E+03 -.171E+03 0.244E+03 0.328E+02 0.270E+02 0.492E+01 0.283E-03 0.917E-03 0.757E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.647E+01 0.734E-02 0.642E-02 0.589E-02 0.177E+03 0.144E+03 -.249E+03 -.210E+03 -.171E+03 0.244E+03 0.328E+02 0.270E+02 0.492E+01 0.424E-03 0.953E-03 0.855E-02 -.249E+03 -.909E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.647E+01 -.779E-02 -.589E-02 0.949E-03 -.230E+02 -.243E+02 0.237E+03 0.160E+02 0.261E+02 -.277E+03 0.694E+01 -.186E+01 0.396E+02 -.419E-02 0.108E-02 0.102E-01 0.284E+02 0.363E+02 0.574E+03 -.215E+02 -.466E+02 -.547E+03 -.687E+01 0.102E+02 -.265E+02 0.202E-02 -.101E-01 0.803E-02 -.230E+02 -.243E+02 0.237E+03 0.160E+02 0.261E+02 -.277E+03 0.694E+01 -.186E+01 0.396E+02 -.325E-02 0.469E-02 0.822E-02 0.284E+02 0.363E+02 0.574E+03 -.215E+02 -.466E+02 -.547E+03 -.687E+01 0.102E+02 -.265E+02 -.579E-02 0.582E-02 0.110E-01 -.289E+02 0.345E+02 0.617E+02 0.660E+02 -.527E+02 -.482E+02 -.371E+02 0.182E+02 -.136E+02 -.444E-02 0.233E-02 0.548E-02 0.522E+02 -.600E+02 0.792E+03 -.791E+02 0.722E+02 -.786E+03 0.268E+02 -.122E+02 -.588E+01 0.282E-02 0.991E-02 0.692E-02 -.289E+02 0.345E+02 0.617E+02 0.660E+02 -.527E+02 -.482E+02 -.371E+02 0.182E+02 -.136E+02 -.363E-02 -.986E-03 0.611E-02 0.522E+02 -.600E+02 0.792E+03 -.791E+02 0.722E+02 -.786E+03 0.268E+02 -.122E+02 -.588E+01 -.409E-02 -.125E-01 0.832E-02 0.418E+02 -.217E+02 0.195E+03 -.618E+02 0.385E+02 -.167E+03 0.200E+02 -.167E+02 -.276E+02 -.670E-03 -.272E-02 0.490E-02 -.500E+02 -.875E+01 0.493E+03 0.348E+02 -.683E+01 -.469E+03 0.153E+02 0.156E+02 -.244E+02 0.355E-02 -.956E-03 0.135E-01 0.418E+02 -.217E+02 0.195E+03 -.618E+02 0.385E+02 -.167E+03 0.200E+02 -.167E+02 -.276E+02 -.667E-03 0.318E-03 0.136E-01 -.500E+02 -.875E+01 0.493E+03 0.348E+02 -.683E+01 -.469E+03 0.153E+02 0.156E+02 -.244E+02 -.212E-02 0.655E-03 0.419E-02 0.437E+01 -.196E+01 -.744E+03 -.213E+02 0.389E+01 0.771E+03 0.169E+02 -.193E+01 -.270E+02 0.136E-02 0.131E-03 0.699E-02 0.120E+02 0.387E+01 -.108E+04 -.283E+02 0.155E+02 0.110E+04 0.163E+02 -.194E+02 -.274E+02 0.283E-02 0.856E-03 0.438E-02 0.437E+01 -.196E+01 -.744E+03 -.213E+02 0.389E+01 0.771E+03 0.169E+02 -.193E+01 -.270E+02 0.138E-02 0.400E-03 0.684E-02 0.120E+02 0.387E+01 -.108E+04 -.283E+02 0.155E+02 0.110E+04 0.163E+02 -.194E+02 -.274E+02 0.284E-02 0.924E-03 0.451E-02 0.826E+01 0.102E+01 -.808E+03 0.571E+01 0.112E+01 0.836E+03 -.140E+02 -.213E+01 -.283E+02 0.388E-02 0.274E-02 0.510E-02 -.312E+02 0.144E+02 -.105E+04 0.679E+02 -.599E+01 0.106E+04 -.367E+02 -.842E+01 -.490E+01 0.544E-03 0.885E-03 0.266E-02 0.826E+01 0.103E+01 -.808E+03 0.571E+01 0.112E+01 0.836E+03 -.140E+02 -.213E+01 -.283E+02 0.391E-02 0.249E-02 0.523E-02 -.312E+02 0.144E+02 -.105E+04 0.679E+02 -.599E+01 0.106E+04 -.367E+02 -.842E+01 -.490E+01 0.552E-03 0.843E-03 0.255E-02 -.109E+02 -.436E+02 -.109E+04 0.228E+02 0.572E+02 0.105E+04 -.119E+02 -.136E+02 0.377E+02 0.252E-02 -.193E-02 0.439E-02 0.791E+01 0.166E+01 -.435E+03 -.800E+01 0.570E+01 0.462E+03 0.891E-01 -.738E+01 -.279E+02 -.455E-03 0.223E-02 0.544E-02 -.109E+02 -.436E+02 -.109E+04 0.228E+02 0.572E+02 0.105E+04 -.119E+02 -.136E+02 0.377E+02 0.253E-02 -.199E-02 0.440E-02 0.791E+01 0.166E+01 -.435E+03 -.800E+01 0.570E+01 0.462E+03 0.891E-01 -.738E+01 -.279E+02 -.395E-03 0.184E-02 0.486E-02 0.129E+02 -.463E+02 -.280E+02 -.153E+02 0.519E+02 0.337E+02 0.240E+01 -.554E+01 -.569E+01 -.396E-04 -.116E-03 0.135E-02 0.378E+01 0.177E+02 0.172E+03 -.195E+01 -.208E+02 -.177E+03 -.184E+01 0.310E+01 0.489E+01 0.127E-02 -.189E-02 0.181E-03 0.129E+02 -.463E+02 -.280E+02 -.153E+02 0.519E+02 0.337E+02 0.240E+01 -.554E+01 -.569E+01 0.223E-04 0.121E-03 0.102E-02 0.379E+01 0.177E+02 0.172E+03 -.195E+01 -.208E+02 -.177E+03 -.184E+01 0.310E+01 0.489E+01 -.176E-02 0.207E-02 0.228E-02 -.440E+02 0.352E+02 -.222E+01 0.493E+02 -.404E+02 0.574E+01 -.529E+01 0.516E+01 -.349E+01 -.207E-04 -.356E-03 0.160E-02 0.375E+02 -.210E+02 0.126E+03 -.424E+02 0.260E+02 -.128E+03 0.489E+01 -.489E+01 0.185E+01 0.468E-03 -.184E-02 0.220E-02 -.440E+02 0.352E+02 -.222E+01 0.493E+02 -.404E+02 0.574E+01 -.529E+01 0.516E+01 -.349E+01 0.128E-03 0.209E-03 0.146E-02 0.375E+02 -.211E+02 0.126E+03 -.424E+02 0.260E+02 -.128E+03 0.489E+01 -.489E+01 0.185E+01 -.491E-03 0.143E-02 0.623E-03 0.591E+02 0.364E+02 0.597E+02 -.654E+02 -.403E+02 -.635E+02 0.628E+01 0.393E+01 0.372E+01 0.782E-04 0.586E-03 0.161E-02 -.382E+02 -.211E+02 0.116E+03 0.447E+02 0.245E+02 -.116E+03 -.644E+01 -.347E+01 -.774E+00 0.688E-03 0.141E-02 0.413E-03 0.591E+02 0.364E+02 0.597E+02 -.654E+02 -.403E+02 -.635E+02 0.628E+01 0.393E+01 0.372E+01 0.233E-03 -.150E-03 0.166E-02 -.382E+02 -.211E+02 0.116E+03 0.447E+02 0.245E+02 -.116E+03 -.644E+01 -.347E+01 -.774E+00 -.132E-02 -.183E-02 0.208E-02 0.273E+02 -.643E+02 -.147E+00 -.299E+02 0.721E+02 0.159E+01 0.246E+01 -.779E+01 -.142E+01 -.104E-03 -.250E-04 0.101E-02 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.343E+02 -.196E+03 -.965E+00 0.605E+01 0.434E+01 0.906E-03 0.314E-02 0.923E-03 0.273E+02 -.643E+02 -.147E+00 -.299E+02 0.721E+02 0.159E+01 0.246E+01 -.779E+01 -.142E+01 0.971E-05 -.402E-03 0.140E-02 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.343E+02 -.196E+03 -.965E+00 0.605E+01 0.434E+01 -.847E-03 -.258E-02 0.769E-03 -.671E+02 -.351E+01 0.626E+02 0.747E+02 0.298E+01 -.645E+02 -.758E+01 0.525E+00 0.196E+01 -.953E-04 -.315E-03 0.702E-03 -.258E+01 -.283E+01 0.157E+03 -.274E+00 0.333E+01 -.161E+03 0.284E+01 -.478E+00 0.459E+01 0.170E-02 -.138E-03 0.296E-02 -.671E+02 -.351E+01 0.626E+02 0.747E+02 0.298E+01 -.645E+02 -.758E+01 0.525E+00 0.196E+01 0.262E-03 0.255E-03 0.233E-02 -.257E+01 -.283E+01 0.157E+03 -.274E+00 0.333E+01 -.161E+03 0.284E+01 -.478E+00 0.459E+01 -.108E-02 0.177E-03 -.359E-03 0.310E+02 0.363E+02 0.818E+02 -.335E+02 -.410E+02 -.858E+02 0.254E+01 0.464E+01 0.396E+01 0.178E-03 0.174E-03 0.616E-03 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.446E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 0.115E-03 0.200E-03 0.189E-02 0.310E+02 0.363E+02 0.818E+02 -.335E+02 -.410E+02 -.858E+02 0.254E+01 0.464E+01 0.396E+01 -.433E-04 0.123E-03 0.298E-02 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.446E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 -.126E-03 -.277E-03 0.830E-03 0.450E+01 -.160E+02 -.449E+02 -.576E+01 0.200E+02 0.396E+02 0.129E+01 -.391E+01 0.525E+01 -.868E-05 0.182E-03 0.842E-03 0.164E+02 0.670E+02 -.153E+03 -.172E+02 -.746E+02 0.152E+03 0.839E+00 0.753E+01 0.191E+01 0.158E-03 0.172E-03 0.843E-03 0.450E+01 -.160E+02 -.449E+02 -.576E+01 0.200E+02 0.396E+02 0.129E+01 -.391E+01 0.525E+01 -.466E-05 0.234E-03 0.779E-03 0.164E+02 0.670E+02 -.153E+03 -.172E+02 -.746E+02 0.152E+03 0.839E+00 0.753E+01 0.191E+01 0.159E-03 0.169E-03 0.872E-03 -.494E+02 0.155E+02 -.966E+02 0.555E+02 -.194E+02 0.949E+02 -.606E+01 0.394E+01 0.166E+01 0.158E-03 -.209E-03 0.946E-03 -.484E+02 -.146E+02 -.140E+03 0.543E+02 0.166E+02 0.136E+03 -.580E+01 -.201E+01 0.367E+01 -.873E-04 -.104E-03 0.959E-03 -.494E+02 0.155E+02 -.966E+02 0.555E+02 -.194E+02 0.949E+02 -.606E+01 0.394E+01 0.166E+01 0.164E-03 -.149E-03 0.933E-03 -.484E+02 -.146E+02 -.140E+03 0.543E+02 0.166E+02 0.136E+03 -.580E+01 -.201E+01 0.367E+01 -.845E-04 -.856E-04 0.985E-03 0.420E+02 0.189E+02 -.113E+03 -.475E+02 -.229E+02 0.111E+03 0.551E+01 0.397E+01 0.144E+01 -.180E-03 -.120E-03 0.815E-03 0.694E+02 -.254E+02 -.219E+03 -.765E+02 0.279E+02 0.223E+03 0.704E+01 -.257E+01 -.372E+01 0.541E-04 -.500E-04 0.377E-03 0.420E+02 0.189E+02 -.113E+03 -.475E+02 -.229E+02 0.111E+03 0.551E+01 0.397E+01 0.144E+01 -.179E-03 -.173E-03 0.825E-03 0.694E+02 -.254E+02 -.219E+03 -.765E+02 0.279E+02 0.223E+03 0.704E+01 -.257E+01 -.372E+01 0.548E-04 -.566E-04 0.364E-03 -.391E+01 -.189E+02 -.498E+02 0.504E+01 0.230E+02 0.441E+02 -.118E+01 -.411E+01 0.560E+01 0.108E-03 0.156E-03 0.980E-03 0.827E+01 0.472E+02 -.128E+03 -.101E+02 -.529E+02 0.124E+03 0.189E+01 0.575E+01 0.404E+01 0.454E-04 0.165E-03 0.764E-03 -.391E+01 -.189E+02 -.498E+02 0.504E+01 0.230E+02 0.441E+02 -.118E+01 -.411E+01 0.560E+01 0.116E-03 0.103E-03 0.104E-02 0.827E+01 0.472E+02 -.128E+03 -.101E+02 -.529E+02 0.124E+03 0.189E+01 0.575E+01 0.404E+01 0.476E-04 0.169E-03 0.736E-03 0.707E+02 -.270E+02 -.224E+03 -.777E+02 0.295E+02 0.228E+03 0.697E+01 -.249E+01 -.392E+01 0.109E-03 -.888E-04 0.975E-04 0.389E+02 0.212E+01 -.281E+01 -.454E+02 -.269E+01 -.202E+01 0.650E+01 0.521E+00 0.475E+01 0.614E-04 0.468E-04 0.115E-02 0.707E+02 -.270E+02 -.224E+03 -.777E+02 0.295E+02 0.228E+03 0.697E+01 -.249E+01 -.392E+01 0.111E-03 -.943E-04 0.999E-04 0.389E+02 0.212E+01 -.281E+01 -.454E+02 -.269E+01 -.202E+01 0.650E+01 0.521E+00 0.475E+01 0.838E-04 -.417E-04 0.102E-02 -.492E+02 0.403E+02 -.237E+03 0.540E+02 -.448E+02 0.242E+03 -.485E+01 0.450E+01 -.511E+01 -.157E-03 0.121E-03 -.324E-03 -.330E+02 0.184E+02 -.127E+02 0.393E+02 -.208E+02 0.884E+01 -.635E+01 0.229E+01 0.375E+01 -.526E-04 0.282E-04 0.996E-03 -.492E+02 0.403E+02 -.237E+03 0.540E+02 -.448E+02 0.242E+03 -.485E+01 0.450E+01 -.511E+01 -.157E-03 0.126E-03 -.323E-03 -.330E+02 0.184E+02 -.127E+02 0.393E+02 -.208E+02 0.884E+01 -.635E+01 0.229E+01 0.375E+01 -.539E-04 0.936E-04 0.115E-02 ----------------------------------------------------------------------------------------------- 0.153E+02 0.481E+02 0.860E+02 -.114E-11 0.377E-12 0.954E-12 -.153E+02 -.481E+02 -.864E+02 -.284E-02 0.130E-01 0.327E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09723 -0.10893 15.10876 0.005874 0.001719 -0.028291 3.50801 4.84136 15.10876 0.005874 0.001719 -0.028291 6.87181 9.10009 21.21592 -0.018017 0.016202 -0.014300 3.26657 4.14980 21.21592 -0.018017 0.016202 -0.014300 3.13050 8.11770 18.88125 0.033059 -0.001810 -0.011011 3.86615 1.65879 12.58286 -0.026248 0.021946 0.032321 6.73574 3.16741 18.88125 0.033059 -0.001810 -0.011011 0.26091 6.60909 12.58286 -0.026248 0.021946 0.032321 0.76973 2.35938 18.71491 0.025328 0.008845 -0.029945 6.42793 7.64038 12.39232 0.013002 -0.029516 -0.020386 4.37497 7.30967 18.71491 0.025328 0.008845 -0.029945 2.82270 2.69009 12.39232 0.013002 -0.029516 -0.020386 3.18704 8.75612 20.29459 0.005362 0.013623 -0.016789 3.85948 0.60811 11.59678 0.001076 -0.027195 -0.019018 6.79227 3.80583 20.29459 0.005362 0.013623 -0.016789 0.25425 5.55840 11.59678 0.001076 -0.027195 -0.019018 3.03287 9.17458 17.90170 0.007006 0.032147 -0.029016 3.62778 1.02232 13.99973 -0.011810 -0.009098 -0.009744 6.63811 4.22429 17.90170 0.007006 0.032147 -0.029016 0.02255 5.97262 13.99973 -0.011810 -0.009098 -0.009744 1.96687 7.18589 18.88156 -0.020100 0.001220 0.005130 5.21438 2.34143 12.69230 0.000520 0.000862 0.001012 5.57210 2.23559 18.88156 -0.020100 0.001220 0.005130 1.60915 7.29173 12.69230 0.000520 0.000862 0.001012 1.35092 0.77948 16.35371 -0.030170 -0.034352 -0.001687 5.40170 8.93851 14.32462 -0.017042 -0.053344 0.037488 4.95615 5.72978 16.35371 -0.030170 -0.034352 -0.001687 1.79646 3.98822 14.32462 -0.017042 -0.053344 0.037488 2.15908 4.92522 16.90173 -0.003620 0.028649 -0.046607 4.84292 4.79414 13.64807 -0.000498 -0.005275 0.049721 5.76432 -0.02508 16.90173 -0.003620 0.028649 -0.046607 1.23768 9.74444 13.64807 -0.000498 -0.005275 0.049721 0.54165 7.83636 15.78962 0.052542 -0.005816 -0.004982 6.62541 1.93168 14.74262 0.029599 -0.018557 0.044020 4.14688 2.88606 15.78962 0.052542 -0.005816 -0.004982 3.02018 6.88197 14.74262 0.029599 -0.018557 0.044020 1.12946 0.60038 20.57649 0.030370 -0.016685 0.053467 1.26437 7.91749 21.90428 0.003646 0.049004 0.042929 4.73469 5.55067 20.57649 0.030370 -0.016685 0.053467 4.86960 2.96720 21.90428 0.003646 0.049004 0.042929 1.64180 5.38010 20.78539 0.012853 0.010444 0.002157 1.96892 2.72125 22.08978 -0.042141 -0.035554 -0.004623 5.24704 0.42981 20.78539 0.012853 0.010444 0.002157 5.57416 7.67155 22.08978 -0.042141 -0.035554 -0.004623 3.39577 5.13906 23.11583 0.003768 -0.035502 -0.007723 3.20186 3.20220 19.47270 -0.010462 -0.000393 0.004950 7.00100 0.18876 23.11583 0.003768 -0.035502 -0.007723 6.80710 8.15249 19.47270 -0.010462 -0.000393 0.004950 1.07738 1.41586 17.03953 -0.008866 0.011535 0.033798 5.72069 8.41743 13.49025 0.005893 0.009689 0.009642 4.68261 6.36615 17.03953 -0.008866 0.011535 0.033798 2.11545 3.46714 13.49025 0.005893 0.009689 0.009642 1.97800 0.17063 16.79537 -0.003221 0.023610 0.009429 4.72254 9.62882 14.05266 -0.044309 0.029487 -0.026890 5.58323 5.12093 16.79537 -0.003221 0.023610 0.009429 1.11731 4.67852 14.05266 -0.044309 0.029487 -0.026890 1.40289 4.48268 16.46531 0.015231 0.002369 0.005026 5.72481 5.25138 13.75042 0.007935 -0.000183 0.008712 5.00813 9.43298 16.46531 0.015231 0.002369 0.005026 2.11957 0.30109 13.75042 0.007935 -0.000183 0.008712 1.84976 5.83925 17.05806 -0.049351 -0.007047 -0.020895 4.98661 3.98432 13.08464 -0.008647 0.005679 -0.001929 5.45500 0.88895 17.05806 -0.049351 -0.007047 -0.020895 1.38137 8.93461 13.08464 -0.008647 0.005679 -0.001929 1.49599 7.76811 15.53772 0.019454 0.017262 0.046397 6.07409 2.04071 13.85455 -0.014549 0.006979 -0.038174 5.10122 2.81781 15.53772 0.019454 0.017262 0.046397 2.46886 6.99101 13.85455 -0.014549 0.006979 -0.038174 0.16855 7.11994 15.16148 -0.029401 0.005316 -0.007806 0.23384 2.45354 14.59014 -0.006344 0.001124 -0.010889 3.77378 2.16965 15.16148 -0.029401 0.005316 -0.007806 3.83908 7.40384 14.59014 -0.006344 0.001124 -0.010889 0.94122 1.19580 19.77256 0.019976 0.009033 -0.026794 1.16536 6.96593 21.64996 -0.001801 -0.017002 0.070431 4.54646 6.14610 19.77256 0.019976 0.009033 -0.026794 4.77060 2.01563 21.64996 -0.001801 -0.017002 0.070431 1.94285 0.06911 20.34204 0.016703 0.036247 -0.007995 2.07490 8.18963 21.37421 -0.010013 -0.021364 0.005959 5.54809 5.01940 20.34204 0.016703 0.036247 -0.007995 5.68013 3.23934 21.37421 -0.010013 -0.021364 0.005959 0.84088 4.80535 20.55935 0.035196 0.006070 -0.033085 1.14451 3.01476 22.51242 -0.010254 0.000161 -0.001012 4.44612 -0.14495 20.55935 0.035196 0.006070 -0.033085 4.74974 7.96505 22.51242 -0.010254 0.000161 -0.001012 1.80382 5.96763 19.97946 -0.024324 0.011394 -0.020955 1.68830 1.93355 21.53293 0.047920 -0.000104 0.024136 5.40905 1.01734 19.97946 -0.024324 0.011394 -0.020955 5.29354 6.88385 21.53293 0.047920 -0.000104 0.024136 2.59147 5.40929 23.59320 0.023433 0.018645 0.032379 2.41434 3.13444 18.88725 0.006408 -0.020868 -0.050055 6.19670 0.45899 23.59320 0.023433 0.018645 0.032379 6.01957 8.08473 18.88725 0.006408 -0.020868 -0.050055 0.33393 -0.33499 23.73360 -0.040430 -0.007585 0.023488 0.40765 7.85814 18.98586 0.009466 -0.032010 -0.051993 3.93916 4.61531 23.73360 -0.040430 -0.007585 0.023488 4.01289 2.90784 18.98586 0.009466 -0.032010 -0.051993 ----------------------------------------------------------------------------------- total drift: -0.000876 0.002229 0.000024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5212693369 eV energy without entropy= -504.5052165230 energy(sigma->0) = -504.51324293 d Force = 0.4293199E-02[ 0.314E-02, 0.545E-02] d Energy = 0.4315417E-02-0.222E-04 d Force =-0.6559496E+01[-0.655E+01,-0.657E+01] d Ewald =-0.6559500E+01 0.371E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004315 1 .order -0.004293 -0.005450 -0.003136 (g-gl).g = 0.140E-01 g.g = 0.143E-01 gl.gl = 0.195E-01 g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho = 0.487E-03 gamma = 0.71579 trial = 0.37249 opt step = 0.87737 (harmonic = 0.87737) maximal distance =0.01012698 next E = -504.523373 (d E = -0.00642) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2367477E-02 (-0.2227640E+00) number of electron 319.9999993 magnetization augmentation part 24.2872729 magnetization free energy = -0.499304144030E+03 energy without entropy= -0.499288081277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3937214E-02 (-0.4379629E-02) number of electron 319.9999993 magnetization augmentation part 24.2871045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 1.0751 free energy = -0.499308081245E+03 energy without entropy= -0.499292106656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1752386E-04 (-0.3907847E-03) number of electron 319.9999993 magnetization augmentation part 24.2851959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 1.1254 0.5452 free energy = -0.499308063721E+03 energy without entropy= -0.499291679367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2540281E-03 (-0.1502131E-02) number of electron 319.9999993 magnetization augmentation part 24.2898532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.8419 1.0168 0.2186 free energy = -0.499308317749E+03 energy without entropy= -0.499293284447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5490047E-03 (-0.1996437E-03) number of electron 319.9999993 magnetization augmentation part 24.2887711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 2.1192 0.9920 0.9920 0.2241 free energy = -0.499307768744E+03 energy without entropy= -0.499292174654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8484715E-04 (-0.1408450E-04) number of electron 319.9999993 magnetization augmentation part 24.2822415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 2.2638 1.0702 1.0702 0.2217 0.1770 free energy = -0.499307853592E+03 energy without entropy= -0.499290563289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8388725E-04 (-0.1418436E-04) number of electron 319.9999993 magnetization augmentation part 24.2868036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 2.3439 1.1374 1.1374 0.6658 0.2254 0.1901 free energy = -0.499307769704E+03 energy without entropy= -0.499291601148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1646775E-05 (-0.1963903E-05) number of electron 319.9999993 magnetization augmentation part 24.2868036 magnetization free energy = -0.499307768058E+03 energy without entropy= -0.499291656484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5412 2 -41.5412 3 -44.4978 4 -44.4978 5 -99.8714 6 -96.0133 7 -99.8714 8 -96.0138 9 -79.6245 10 -75.7114 11 -79.6245 12 -75.7107 13 -79.8591 14 -75.3225 15 -79.8591 16 -75.3234 17 -79.2201 18 -76.1292 19 -79.2201 20 -76.1290 21 -79.5818 22 -75.9708 23 -79.5818 24 -75.9716 25 -78.4061 26 -77.0309 27 -78.4061 28 -77.0309 29 -78.7303 30 -76.5188 31 -78.7303 32 -76.5189 33 -77.4571 34 -77.4246 35 -77.4573 36 -77.4245 37 -80.5439 38 -80.5185 39 -80.5439 40 -80.5185 41 -80.5003 42 -80.8382 43 -80.5003 44 -80.8382 45 -81.7644 46 -79.8398 47 -81.7644 48 -79.8398 49 -42.3525 50 -39.5597 51 -42.3525 52 -39.5600 53 -42.1039 54 -40.1395 55 -42.1039 56 -40.1395 57 -42.4546 58 -39.7825 59 -42.4546 60 -39.7826 61 -42.5105 62 -39.7356 63 -42.5105 64 -39.7354 65 -41.1389 66 -39.6642 67 -41.1390 68 -39.6639 69 -40.2262 70 -41.1855 71 -40.2264 72 -41.1853 73 -43.3442 74 -44.0792 75 -43.3442 76 -44.0792 77 -43.8557 78 -43.7191 79 -43.8557 80 -43.7191 81 -43.5200 82 -44.9323 83 -43.5200 84 -44.9323 85 -43.4932 86 -43.8122 87 -43.4932 88 -43.8122 89 -45.6152 90 -43.2513 91 -45.6152 92 -43.2513 93 -45.4846 94 -43.1041 95 -45.4846 96 -43.1041 E-fermi : -1.8409 XC(G=0): -4.3237 alpha+bet : -3.1374 Fermi energy: -1.8409404764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3258 2.00000 2 -28.3093 2.00000 3 -26.4376 2.00000 4 -26.4310 2.00000 5 -25.6098 2.00000 6 -25.5674 2.00000 7 -25.3419 2.00000 8 -25.3274 2.00000 9 -25.2288 2.00000 10 -25.0498 2.00000 11 -24.9206 2.00000 12 -24.9135 2.00000 13 -24.5100 2.00000 14 -24.5033 2.00000 15 -24.4334 2.00000 16 -24.4135 2.00000 17 -24.1796 2.00000 18 -24.1627 2.00000 19 -24.1349 2.00000 20 -24.1091 2.00000 21 -23.9649 2.00000 22 -23.8510 2.00000 23 -23.4668 2.00000 24 -23.4539 2.00000 25 -23.1556 2.00000 26 -23.1416 2.00000 27 -22.1880 2.00000 28 -22.1778 2.00000 29 -21.8593 2.00000 30 -21.8554 2.00000 31 -21.5710 2.00000 32 -21.4841 2.00000 33 -21.2154 2.00000 34 -21.1234 2.00000 35 -20.3403 2.00000 36 -20.3082 2.00000 37 -20.2958 2.00000 38 -20.2554 2.00000 39 -20.1012 2.00000 40 -20.0132 2.00000 41 -14.6334 2.00000 42 -14.3213 2.00000 43 -14.3043 2.00000 44 -14.2107 2.00000 45 -13.6525 2.00000 46 -13.4867 2.00000 47 -13.2854 2.00000 48 -13.2269 2.00000 49 -13.1530 2.00000 50 -12.8252 2.00000 51 -12.7788 2.00000 52 -12.6858 2.00000 53 -12.5552 2.00000 54 -12.5254 2.00000 55 -11.8575 2.00000 56 -11.7140 2.00000 57 -11.5990 2.00000 58 -11.4727 2.00000 59 -11.3909 2.00000 60 -11.3428 2.00000 61 -11.2892 2.00000 62 -11.2786 2.00000 63 -11.1906 2.00000 64 -10.9919 2.00000 65 -10.8430 2.00000 66 -10.8401 2.00000 67 -10.6138 2.00000 68 -10.6120 2.00000 69 -10.4855 2.00000 70 -10.3526 2.00000 71 -10.1958 2.00000 72 -10.0731 2.00000 73 -10.0176 2.00000 74 -9.9790 2.00000 75 -9.9215 2.00000 76 -9.8865 2.00000 77 -9.8828 2.00000 78 -9.7389 2.00000 79 -9.6165 2.00000 80 -9.5965 2.00000 81 -9.5677 2.00000 82 -9.4563 2.00000 83 -9.4325 2.00000 84 -9.3619 2.00000 85 -9.1497 2.00000 86 -8.7021 2.00000 87 -8.6530 2.00000 88 -8.5401 2.00000 89 -8.5303 2.00000 90 -8.3856 2.00000 91 -8.3429 2.00000 92 -8.3029 2.00000 93 -8.2432 2.00000 94 -8.1970 2.00000 95 -8.1532 2.00000 96 -8.1422 2.00000 97 -8.0329 2.00000 98 -8.0224 2.00000 99 -7.9129 2.00000 100 -7.8230 2.00000 101 -7.7935 2.00000 102 -7.7378 2.00000 103 -7.7100 2.00000 104 -7.6921 2.00000 105 -7.6526 2.00000 106 -7.6521 2.00000 107 -7.6088 2.00000 108 -7.5535 2.00000 109 -7.5530 2.00000 110 -7.5418 2.00000 111 -7.5122 2.00000 112 -7.4903 2.00000 113 -7.4633 2.00000 114 -7.2709 2.00000 115 -7.0993 2.00000 116 -6.9667 2.00000 117 -6.7980 2.00000 118 -6.7971 2.00000 119 -6.7113 2.00000 120 -6.6894 2.00000 121 -6.6482 2.00000 122 -6.6212 2.00000 123 -6.5014 2.00000 124 -6.4120 2.00000 125 -6.2791 2.00000 126 -6.1204 2.00000 127 -6.0198 2.00000 128 -6.0090 2.00000 129 -5.9286 2.00000 130 -5.9211 2.00000 131 -5.8910 2.00000 132 -5.8161 2.00000 133 -5.5343 2.00000 134 -5.4688 2.00000 135 -5.2748 2.00000 136 -5.2562 2.00000 137 -4.9888 2.00000 138 -4.9357 2.00000 139 -4.8759 2.00000 140 -4.7185 2.00000 141 -4.5632 2.00000 142 -4.4286 2.00000 143 -4.3993 2.00000 144 -4.3138 2.00000 145 -4.2147 2.00000 146 -4.1619 2.00000 147 -3.9391 2.00000 148 -3.8982 2.00000 149 -3.7745 2.00000 150 -3.7743 2.00000 151 -3.6762 2.00000 152 -3.6735 2.00000 153 -3.4550 2.00000 154 -3.3997 2.00000 155 -2.4808 2.00000 156 -2.3936 2.00000 157 -2.2025 2.00000 158 -2.1170 2.00000 159 -1.9173 1.96931 160 -1.8848 1.78530 161 -1.8376 0.92511 162 -0.7255 0.00000 163 -0.0180 0.00000 164 0.0046 0.00000 165 0.6603 0.00000 166 0.9764 0.00000 167 1.3913 0.00000 168 1.5677 0.00000 169 1.7219 0.00000 170 1.7663 0.00000 171 2.0613 0.00000 172 2.1258 0.00000 173 2.4246 0.00000 174 2.4729 0.00000 175 2.6466 0.00000 176 2.7367 0.00000 177 2.7567 0.00000 178 2.8302 0.00000 179 2.9739 0.00000 180 3.0668 0.00000 181 3.0898 0.00000 182 3.1505 0.00000 183 3.1507 0.00000 184 3.3388 0.00000 185 3.3465 0.00000 186 3.4663 0.00000 187 3.5313 0.00000 188 3.6264 0.00000 189 3.6440 0.00000 190 3.7901 0.00000 191 3.7911 0.00000 192 3.9821 0.00000 193 3.9939 0.00000 194 4.1749 0.00000 195 4.2036 0.00000 196 4.2263 0.00000 197 4.2546 0.00000 198 4.3624 0.00000 199 4.4696 0.00000 200 4.4950 0.00000 201 4.5977 0.00000 202 4.7474 0.00000 203 4.9195 0.00000 204 4.9692 0.00000 205 4.9874 0.00000 206 5.0138 0.00000 207 5.1089 0.00000 208 5.1835 0.00000 209 5.2998 0.00000 210 5.3078 0.00000 211 5.3615 0.00000 212 5.4142 0.00000 213 5.4762 0.00000 214 5.5427 0.00000 215 5.5773 0.00000 216 5.6352 0.00000 217 5.7033 0.00000 218 5.7083 0.00000 219 5.7564 0.00000 220 5.8112 0.00000 221 5.8335 0.00000 222 5.8640 0.00000 223 5.9523 0.00000 224 6.0136 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3196 2.00000 2 -28.3113 2.00000 3 -26.4358 2.00000 4 -26.4325 2.00000 5 -25.5997 2.00000 6 -25.5785 2.00000 7 -25.3423 2.00000 8 -25.3349 2.00000 9 -25.1860 2.00000 10 -25.0927 2.00000 11 -24.9335 2.00000 12 -24.9282 2.00000 13 -24.5500 2.00000 14 -24.5442 2.00000 15 -24.4277 2.00000 16 -24.4177 2.00000 17 -24.2200 2.00000 18 -24.2136 2.00000 19 -24.0408 2.00000 20 -24.0184 2.00000 21 -23.9219 2.00000 22 -23.8517 2.00000 23 -23.4666 2.00000 24 -23.4601 2.00000 25 -23.1510 2.00000 26 -23.1437 2.00000 27 -22.1833 2.00000 28 -22.1778 2.00000 29 -21.8803 2.00000 30 -21.8769 2.00000 31 -21.5319 2.00000 32 -21.4869 2.00000 33 -21.1893 2.00000 34 -21.1463 2.00000 35 -20.3244 2.00000 36 -20.3068 2.00000 37 -20.3010 2.00000 38 -20.2826 2.00000 39 -20.0728 2.00000 40 -20.0290 2.00000 41 -14.6096 2.00000 42 -14.4293 2.00000 43 -14.3150 2.00000 44 -14.3083 2.00000 45 -13.6430 2.00000 46 -13.5475 2.00000 47 -13.2789 2.00000 48 -13.2276 2.00000 49 -12.9976 2.00000 50 -12.9968 2.00000 51 -12.9056 2.00000 52 -12.7654 2.00000 53 -12.4898 2.00000 54 -12.3646 2.00000 55 -11.8250 2.00000 56 -11.7923 2.00000 57 -11.4985 2.00000 58 -11.4562 2.00000 59 -11.3179 2.00000 60 -11.3040 2.00000 61 -11.1936 2.00000 62 -11.1895 2.00000 63 -11.0897 2.00000 64 -10.9698 2.00000 65 -10.8271 2.00000 66 -10.7351 2.00000 67 -10.7161 2.00000 68 -10.6306 2.00000 69 -10.5181 2.00000 70 -10.4286 2.00000 71 -10.1509 2.00000 72 -10.0414 2.00000 73 -9.9725 2.00000 74 -9.9662 2.00000 75 -9.9589 2.00000 76 -9.8708 2.00000 77 -9.7906 2.00000 78 -9.7759 2.00000 79 -9.6917 2.00000 80 -9.6368 2.00000 81 -9.5408 2.00000 82 -9.4533 2.00000 83 -9.4241 2.00000 84 -9.3348 2.00000 85 -9.1075 2.00000 86 -8.8181 2.00000 87 -8.6609 2.00000 88 -8.5606 2.00000 89 -8.5191 2.00000 90 -8.4123 2.00000 91 -8.3518 2.00000 92 -8.3198 2.00000 93 -8.2199 2.00000 94 -8.1911 2.00000 95 -8.0978 2.00000 96 -8.0847 2.00000 97 -8.0008 2.00000 98 -7.9953 2.00000 99 -7.9459 2.00000 100 -7.9188 2.00000 101 -7.8459 2.00000 102 -7.8291 2.00000 103 -7.7792 2.00000 104 -7.7290 2.00000 105 -7.7022 2.00000 106 -7.6276 2.00000 107 -7.6140 2.00000 108 -7.5496 2.00000 109 -7.5401 2.00000 110 -7.5205 2.00000 111 -7.4682 2.00000 112 -7.4677 2.00000 113 -7.4405 2.00000 114 -7.3774 2.00000 115 -7.0243 2.00000 116 -6.9928 2.00000 117 -6.7955 2.00000 118 -6.7855 2.00000 119 -6.6951 2.00000 120 -6.6757 2.00000 121 -6.6665 2.00000 122 -6.6440 2.00000 123 -6.3876 2.00000 124 -6.3851 2.00000 125 -6.2272 2.00000 126 -6.1638 2.00000 127 -6.1275 2.00000 128 -6.0577 2.00000 129 -5.9295 2.00000 130 -5.9262 2.00000 131 -5.9023 2.00000 132 -5.9012 2.00000 133 -5.5643 2.00000 134 -5.5119 2.00000 135 -5.2575 2.00000 136 -5.2414 2.00000 137 -4.9890 2.00000 138 -4.9626 2.00000 139 -4.8726 2.00000 140 -4.7969 2.00000 141 -4.5245 2.00000 142 -4.4675 2.00000 143 -4.3352 2.00000 144 -4.2973 2.00000 145 -4.2264 2.00000 146 -4.2175 2.00000 147 -3.9245 2.00000 148 -3.9167 2.00000 149 -3.7665 2.00000 150 -3.7561 2.00000 151 -3.6917 2.00000 152 -3.6881 2.00000 153 -3.4303 2.00000 154 -3.4012 2.00000 155 -2.4509 2.00000 156 -2.4083 2.00000 157 -2.1773 2.00000 158 -2.1356 2.00000 159 -1.9156 1.96530 160 -1.8993 1.90122 161 -1.4915 0.00000 162 -0.7412 0.00000 163 -0.1425 0.00000 164 0.2423 0.00000 165 0.4698 0.00000 166 0.7604 0.00000 167 1.1835 0.00000 168 1.4852 0.00000 169 1.5476 0.00000 170 1.9356 0.00000 171 2.1294 0.00000 172 2.3134 0.00000 173 2.3849 0.00000 174 2.5560 0.00000 175 2.6228 0.00000 176 2.7114 0.00000 177 2.8315 0.00000 178 2.8564 0.00000 179 3.0761 0.00000 180 3.1173 0.00000 181 3.1954 0.00000 182 3.2658 0.00000 183 3.3061 0.00000 184 3.3671 0.00000 185 3.3722 0.00000 186 3.4002 0.00000 187 3.5223 0.00000 188 3.6797 0.00000 189 3.7842 0.00000 190 3.7866 0.00000 191 3.8510 0.00000 192 3.8997 0.00000 193 4.0179 0.00000 194 4.1060 0.00000 195 4.1451 0.00000 196 4.3097 0.00000 197 4.4483 0.00000 198 4.4778 0.00000 199 4.5095 0.00000 200 4.5878 0.00000 201 4.6530 0.00000 202 4.6841 0.00000 203 4.7772 0.00000 204 4.7901 0.00000 205 4.8279 0.00000 206 5.0024 0.00000 207 5.0424 0.00000 208 5.1613 0.00000 209 5.1626 0.00000 210 5.2510 0.00000 211 5.3798 0.00000 212 5.4143 0.00000 213 5.4393 0.00000 214 5.4969 0.00000 215 5.5778 0.00000 216 5.5851 0.00000 217 5.6811 0.00000 218 5.7314 0.00000 219 5.7882 0.00000 220 5.7900 0.00000 221 5.9054 0.00000 222 5.9243 0.00000 223 5.9953 0.00000 224 6.0650 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3176 2.00000 2 -28.3176 2.00000 3 -26.4343 2.00000 4 -26.4343 2.00000 5 -25.5854 2.00000 6 -25.5854 2.00000 7 -25.3668 2.00000 8 -25.3668 2.00000 9 -25.0895 2.00000 10 -25.0895 2.00000 11 -24.9408 2.00000 12 -24.9408 2.00000 13 -24.5073 2.00000 14 -24.5073 2.00000 15 -24.4236 2.00000 16 -24.4234 2.00000 17 -24.1754 2.00000 18 -24.1754 2.00000 19 -24.1204 2.00000 20 -24.1204 2.00000 21 -23.9010 2.00000 22 -23.9010 2.00000 23 -23.4607 2.00000 24 -23.4607 2.00000 25 -23.1491 2.00000 26 -23.1491 2.00000 27 -22.1833 2.00000 28 -22.1832 2.00000 29 -21.8578 2.00000 30 -21.8576 2.00000 31 -21.5264 2.00000 32 -21.5264 2.00000 33 -21.1732 2.00000 34 -21.1732 2.00000 35 -20.3207 2.00000 36 -20.3204 2.00000 37 -20.2757 2.00000 38 -20.2754 2.00000 39 -20.0576 2.00000 40 -20.0575 2.00000 41 -14.4784 2.00000 42 -14.4784 2.00000 43 -14.3115 2.00000 44 -14.3115 2.00000 45 -13.4008 2.00000 46 -13.4008 2.00000 47 -13.3122 2.00000 48 -13.3122 2.00000 49 -13.0454 2.00000 50 -13.0454 2.00000 51 -12.7532 2.00000 52 -12.7532 2.00000 53 -12.5796 2.00000 54 -12.5796 2.00000 55 -11.6857 2.00000 56 -11.6857 2.00000 57 -11.5368 2.00000 58 -11.5368 2.00000 59 -11.4105 2.00000 60 -11.4105 2.00000 61 -11.2406 2.00000 62 -11.2406 2.00000 63 -11.1093 2.00000 64 -11.1093 2.00000 65 -10.7758 2.00000 66 -10.7757 2.00000 67 -10.6675 2.00000 68 -10.6675 2.00000 69 -10.5603 2.00000 70 -10.5603 2.00000 71 -10.0945 2.00000 72 -10.0945 2.00000 73 -10.0064 2.00000 74 -10.0063 2.00000 75 -9.8686 2.00000 76 -9.8686 2.00000 77 -9.6659 2.00000 78 -9.6659 2.00000 79 -9.6163 2.00000 80 -9.6163 2.00000 81 -9.5860 2.00000 82 -9.5860 2.00000 83 -9.4312 2.00000 84 -9.4312 2.00000 85 -8.9606 2.00000 86 -8.9606 2.00000 87 -8.5901 2.00000 88 -8.5901 2.00000 89 -8.4188 2.00000 90 -8.4187 2.00000 91 -8.3148 2.00000 92 -8.3148 2.00000 93 -8.2599 2.00000 94 -8.2599 2.00000 95 -8.1158 2.00000 96 -8.1158 2.00000 97 -8.0083 2.00000 98 -8.0083 2.00000 99 -7.8747 2.00000 100 -7.8747 2.00000 101 -7.8004 2.00000 102 -7.8004 2.00000 103 -7.6419 2.00000 104 -7.6419 2.00000 105 -7.6192 2.00000 106 -7.6192 2.00000 107 -7.5748 2.00000 108 -7.5748 2.00000 109 -7.5404 2.00000 110 -7.5404 2.00000 111 -7.5315 2.00000 112 -7.5315 2.00000 113 -7.3948 2.00000 114 -7.3948 2.00000 115 -7.0786 2.00000 116 -7.0786 2.00000 117 -6.8573 2.00000 118 -6.8573 2.00000 119 -6.6842 2.00000 120 -6.6842 2.00000 121 -6.6263 2.00000 122 -6.6262 2.00000 123 -6.4269 2.00000 124 -6.4268 2.00000 125 -6.1238 2.00000 126 -6.1238 2.00000 127 -6.0662 2.00000 128 -6.0662 2.00000 129 -5.9297 2.00000 130 -5.9297 2.00000 131 -5.8534 2.00000 132 -5.8534 2.00000 133 -5.4910 2.00000 134 -5.4910 2.00000 135 -5.2740 2.00000 136 -5.2740 2.00000 137 -4.9649 2.00000 138 -4.9648 2.00000 139 -4.7766 2.00000 140 -4.7765 2.00000 141 -4.4883 2.00000 142 -4.4882 2.00000 143 -4.3537 2.00000 144 -4.3537 2.00000 145 -4.2232 2.00000 146 -4.2232 2.00000 147 -3.9189 2.00000 148 -3.9188 2.00000 149 -3.7492 2.00000 150 -3.7490 2.00000 151 -3.7044 2.00000 152 -3.7043 2.00000 153 -3.4217 2.00000 154 -3.4217 2.00000 155 -2.4322 2.00000 156 -2.4321 2.00000 157 -2.1589 2.00000 158 -2.1588 2.00000 159 -1.9045 1.92778 160 -1.9043 1.92702 161 -1.4510 0.00000 162 -1.4510 0.00000 163 0.3450 0.00000 164 0.3450 0.00000 165 0.9839 0.00000 166 0.9839 0.00000 167 1.1858 0.00000 168 1.1858 0.00000 169 1.5905 0.00000 170 1.5905 0.00000 171 1.9207 0.00000 172 1.9207 0.00000 173 2.4032 0.00000 174 2.4033 0.00000 175 2.7808 0.00000 176 2.7808 0.00000 177 2.9023 0.00000 178 2.9023 0.00000 179 3.1367 0.00000 180 3.1368 0.00000 181 3.1654 0.00000 182 3.1654 0.00000 183 3.2625 0.00000 184 3.2625 0.00000 185 3.4248 0.00000 186 3.4248 0.00000 187 3.6255 0.00000 188 3.6255 0.00000 189 3.7239 0.00000 190 3.7243 0.00000 191 3.9288 0.00000 192 3.9288 0.00000 193 4.2224 0.00000 194 4.2226 0.00000 195 4.2516 0.00000 196 4.2518 0.00000 197 4.3440 0.00000 198 4.3440 0.00000 199 4.4646 0.00000 200 4.4646 0.00000 201 4.6612 0.00000 202 4.6619 0.00000 203 4.7862 0.00000 204 4.7866 0.00000 205 4.9193 0.00000 206 4.9194 0.00000 207 5.0135 0.00000 208 5.0135 0.00000 209 5.0572 0.00000 210 5.0576 0.00000 211 5.2938 0.00000 212 5.2941 0.00000 213 5.4733 0.00000 214 5.4736 0.00000 215 5.6215 0.00000 216 5.6218 0.00000 217 5.6631 0.00000 218 5.6632 0.00000 219 5.7439 0.00000 220 5.7439 0.00000 221 5.8648 0.00000 222 5.8649 0.00000 223 5.9099 0.00000 224 5.9101 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3163 2.00000 2 -28.3145 2.00000 3 -26.4347 2.00000 4 -26.4336 2.00000 5 -25.5946 2.00000 6 -25.5725 2.00000 7 -25.3762 2.00000 8 -25.3656 2.00000 9 -25.0897 2.00000 10 -25.0845 2.00000 11 -24.9799 2.00000 12 -24.9247 2.00000 13 -24.5576 2.00000 14 -24.5510 2.00000 15 -24.4231 2.00000 16 -24.4224 2.00000 17 -24.2181 2.00000 18 -24.2161 2.00000 19 -24.0469 2.00000 20 -24.0024 2.00000 21 -23.9200 2.00000 22 -23.8565 2.00000 23 -23.4639 2.00000 24 -23.4625 2.00000 25 -23.1537 2.00000 26 -23.1413 2.00000 27 -22.1824 2.00000 28 -22.1790 2.00000 29 -21.8860 2.00000 30 -21.8743 2.00000 31 -21.5252 2.00000 32 -21.4837 2.00000 33 -21.2021 2.00000 34 -21.1400 2.00000 35 -20.3214 2.00000 36 -20.3166 2.00000 37 -20.2959 2.00000 38 -20.2833 2.00000 39 -20.0665 2.00000 40 -20.0331 2.00000 41 -14.5657 2.00000 42 -14.5087 2.00000 43 -14.3172 2.00000 44 -14.3074 2.00000 45 -13.5578 2.00000 46 -13.4062 2.00000 47 -13.3032 2.00000 48 -13.2920 2.00000 49 -13.0885 2.00000 50 -13.0530 2.00000 51 -12.8824 2.00000 52 -12.7875 2.00000 53 -12.5432 2.00000 54 -12.3599 2.00000 55 -11.7119 2.00000 56 -11.6418 2.00000 57 -11.5287 2.00000 58 -11.5182 2.00000 59 -11.4136 2.00000 60 -11.2672 2.00000 61 -11.2456 2.00000 62 -11.1506 2.00000 63 -11.0209 2.00000 64 -11.0169 2.00000 65 -10.8276 2.00000 66 -10.7617 2.00000 67 -10.7227 2.00000 68 -10.6232 2.00000 69 -10.5520 2.00000 70 -10.4676 2.00000 71 -10.0779 2.00000 72 -10.0228 2.00000 73 -9.9894 2.00000 74 -9.9663 2.00000 75 -9.9223 2.00000 76 -9.8895 2.00000 77 -9.8016 2.00000 78 -9.7195 2.00000 79 -9.6922 2.00000 80 -9.5841 2.00000 81 -9.5636 2.00000 82 -9.5160 2.00000 83 -9.4193 2.00000 84 -9.3354 2.00000 85 -9.0270 2.00000 86 -9.0254 2.00000 87 -8.6735 2.00000 88 -8.5279 2.00000 89 -8.4878 2.00000 90 -8.4343 2.00000 91 -8.3943 2.00000 92 -8.3226 2.00000 93 -8.2107 2.00000 94 -8.1686 2.00000 95 -8.1339 2.00000 96 -8.0656 2.00000 97 -8.0112 2.00000 98 -7.9745 2.00000 99 -7.9520 2.00000 100 -7.9088 2.00000 101 -7.8235 2.00000 102 -7.7822 2.00000 103 -7.7006 2.00000 104 -7.6989 2.00000 105 -7.6663 2.00000 106 -7.6505 2.00000 107 -7.5729 2.00000 108 -7.5675 2.00000 109 -7.5365 2.00000 110 -7.5171 2.00000 111 -7.4749 2.00000 112 -7.4552 2.00000 113 -7.4203 2.00000 114 -7.4021 2.00000 115 -7.1199 2.00000 116 -7.0610 2.00000 117 -6.8897 2.00000 118 -6.8044 2.00000 119 -6.6931 2.00000 120 -6.6619 2.00000 121 -6.6443 2.00000 122 -6.5667 2.00000 123 -6.4436 2.00000 124 -6.2819 2.00000 125 -6.1984 2.00000 126 -6.1758 2.00000 127 -6.1460 2.00000 128 -6.1128 2.00000 129 -5.9424 2.00000 130 -5.9278 2.00000 131 -5.8976 2.00000 132 -5.8929 2.00000 133 -5.5901 2.00000 134 -5.4725 2.00000 135 -5.2415 2.00000 136 -5.2402 2.00000 137 -4.9811 2.00000 138 -4.9635 2.00000 139 -4.8395 2.00000 140 -4.8319 2.00000 141 -4.5174 2.00000 142 -4.4735 2.00000 143 -4.3549 2.00000 144 -4.3017 2.00000 145 -4.2200 2.00000 146 -4.2060 2.00000 147 -3.9290 2.00000 148 -3.9067 2.00000 149 -3.7880 2.00000 150 -3.7408 2.00000 151 -3.7175 2.00000 152 -3.6809 2.00000 153 -3.4156 2.00000 154 -3.4051 2.00000 155 -2.4656 2.00000 156 -2.4044 2.00000 157 -2.1773 2.00000 158 -2.1276 2.00000 159 -1.9079 1.94165 160 -1.9038 1.92458 161 -1.1744 0.00000 162 -1.1489 0.00000 163 -0.1873 0.00000 164 -0.0005 0.00000 165 0.7918 0.00000 166 0.9649 0.00000 167 1.2728 0.00000 168 1.6436 0.00000 169 1.7343 0.00000 170 1.8063 0.00000 171 1.9974 0.00000 172 2.0340 0.00000 173 2.4701 0.00000 174 2.5574 0.00000 175 2.5775 0.00000 176 2.7565 0.00000 177 2.8023 0.00000 178 2.8455 0.00000 179 2.9674 0.00000 180 3.0210 0.00000 181 3.1944 0.00000 182 3.2412 0.00000 183 3.2980 0.00000 184 3.3475 0.00000 185 3.3754 0.00000 186 3.4054 0.00000 187 3.5600 0.00000 188 3.6083 0.00000 189 3.6609 0.00000 190 3.7520 0.00000 191 3.8583 0.00000 192 3.8829 0.00000 193 4.0244 0.00000 194 4.1677 0.00000 195 4.2628 0.00000 196 4.3222 0.00000 197 4.4124 0.00000 198 4.4936 0.00000 199 4.5147 0.00000 200 4.5168 0.00000 201 4.7116 0.00000 202 4.7834 0.00000 203 4.7998 0.00000 204 4.9051 0.00000 205 4.9460 0.00000 206 5.0136 0.00000 207 5.0391 0.00000 208 5.0868 0.00000 209 5.2401 0.00000 210 5.2468 0.00000 211 5.3038 0.00000 212 5.4219 0.00000 213 5.4711 0.00000 214 5.4842 0.00000 215 5.5429 0.00000 216 5.5838 0.00000 217 5.6543 0.00000 218 5.6652 0.00000 219 5.7183 0.00000 220 5.7829 0.00000 221 5.7919 0.00000 222 5.9078 0.00000 223 5.9278 0.00000 224 5.9653 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 0.000 0.002 -0.001 0.000 0.007 -0.004 9.683 30.959 0.000 0.012 -0.007 0.001 0.026 -0.015 0.000 0.000 6.917 0.001 -0.000 10.350 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.001 10.350 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.006 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.003 -0.043 0.024 -0.000 0.005 -0.004 0.009 0.008 -0.010 -0.013 0.016 -0.042 0.002 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.001 -0.001 0.020 -0.011 0.024 -0.001 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.013 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289302 Edisp (eV): -5.21568 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78536.05736 78637.20847-85178.77315 -273.35891 574.43806 100.81155 Hartree 83322.61480 83556.14482-77607.90222 -106.92189 263.57099 77.58779 E(xc) -1469.94836 -1470.67781 -1472.83176 -0.95733 1.62138 0.14662 Local ************************158452.13144 338.55920 -759.20601 -178.90338 n-local -844.14254 -838.20970 -852.18871 -1.87049 2.53785 1.03538 augment 205.92379 211.96549 218.05667 2.65695 -5.24134 0.14712 Kinetic 6051.91943 6124.91362 6232.29866 41.72611 -77.60178 -0.04959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70805 -6.76465 -5.76479 0.03031 0.16968 -0.03697 ------------------------------------------------------------------------------------- Total 3.19265 -2.66200 -2.23521 -0.13606 0.28884 0.73852 in kB 2.75591 -2.29784 -1.92944 -0.11744 0.24933 0.63749 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 -.313E+01 0.147E+03 -.306E+01 0.305E+01 -.148E+03 -.847E+00 0.775E-01 0.147E+01 0.443E-04 0.856E-04 -.280E-02 0.387E+01 -.313E+01 0.147E+03 -.306E+01 0.305E+01 -.148E+03 -.847E+00 0.775E-01 0.147E+01 0.110E-03 -.217E-03 -.287E-02 0.347E+01 -.242E+01 -.281E+03 -.362E+01 0.182E+01 0.280E+03 0.149E+00 0.653E+00 0.129E+01 0.265E-03 -.208E-03 -.342E-02 0.347E+01 -.242E+01 -.281E+03 -.362E+01 0.182E+01 0.280E+03 0.149E+00 0.653E+00 0.129E+01 0.266E-03 -.214E-03 -.343E-02 -.429E+01 -.120E+02 -.285E+03 0.357E+01 0.137E+02 0.280E+03 0.732E+00 -.174E+01 0.554E+01 -.878E-03 0.511E-03 -.139E-01 0.477E+01 0.874E+01 0.990E+03 -.627E+01 -.111E+02 -.996E+03 0.141E+01 0.228E+01 0.625E+01 0.315E-02 0.357E-02 -.889E-02 -.429E+01 -.120E+02 -.285E+03 0.357E+01 0.137E+02 0.280E+03 0.732E+00 -.174E+01 0.554E+01 -.876E-03 0.486E-03 -.139E-01 0.477E+01 0.874E+01 0.990E+03 -.627E+01 -.111E+02 -.996E+03 0.141E+01 0.228E+01 0.625E+01 0.293E-02 0.352E-02 -.342E-02 -.187E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.357E+02 0.213E+02 0.868E+01 0.336E-03 0.867E-03 -.123E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.142E+02 0.363E-02 -.332E-02 -.205E-02 -.187E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.357E+02 0.213E+02 0.868E+01 0.330E-03 0.860E-03 -.123E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.142E+02 0.685E-02 -.769E-02 -.279E-02 -.323E+02 -.101E+03 -.827E+03 0.357E+02 0.113E+03 0.859E+03 -.339E+01 -.128E+02 -.320E+02 -.233E-02 0.257E-02 -.117E-01 -.199E+00 0.218E+03 0.127E+04 0.279E-01 -.257E+03 -.131E+04 0.172E+00 0.385E+02 0.375E+02 0.172E-02 0.372E-02 0.394E-02 -.323E+02 -.101E+03 -.827E+03 0.357E+02 0.113E+03 0.859E+03 -.339E+01 -.128E+02 -.320E+02 -.233E-02 0.254E-02 -.117E-01 -.199E+00 0.218E+03 0.127E+04 0.279E-01 -.257E+03 -.131E+04 0.172E+00 0.385E+02 0.375E+02 0.187E-02 -.289E-03 0.221E-02 0.409E+01 -.190E+03 0.823E+02 -.564E+01 0.227E+03 -.117E+03 0.156E+01 -.369E+02 0.344E+02 -.329E-02 -.459E-02 -.118E-01 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.130E+03 -.470E+03 0.595E+01 0.142E+02 -.298E+02 0.186E-02 0.278E-02 -.926E-02 0.409E+01 -.190E+03 0.823E+02 -.564E+01 0.227E+03 -.117E+03 0.156E+01 -.369E+02 0.344E+02 -.328E-02 -.468E-02 -.118E-01 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.130E+03 -.470E+03 0.595E+01 0.142E+02 -.298E+02 0.103E-02 0.138E-03 -.302E-02 0.177E+03 0.144E+03 -.250E+03 -.210E+03 -.171E+03 0.245E+03 0.328E+02 0.270E+02 0.489E+01 0.296E-03 0.123E-02 -.105E-01 -.249E+03 -.911E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.357E+02 -.180E+02 0.642E+01 -.111E-01 -.578E-02 -.454E-02 0.177E+03 0.144E+03 -.250E+03 -.210E+03 -.171E+03 0.245E+03 0.328E+02 0.270E+02 0.489E+01 0.293E-03 0.124E-02 -.106E-01 -.249E+03 -.911E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.357E+02 -.180E+02 0.642E+01 -.840E-02 -.371E-02 -.286E-02 -.230E+02 -.241E+02 0.237E+03 0.160E+02 0.259E+02 -.276E+03 0.704E+01 -.186E+01 0.396E+02 -.519E-02 0.415E-02 -.873E-02 0.282E+02 0.364E+02 0.574E+03 -.215E+02 -.466E+02 -.547E+03 -.682E+01 0.102E+02 -.266E+02 -.279E-02 -.350E-02 -.650E-02 -.230E+02 -.241E+02 0.237E+03 0.160E+02 0.259E+02 -.276E+03 0.704E+01 -.186E+01 0.396E+02 -.522E-02 0.397E-02 -.861E-02 0.282E+02 0.364E+02 0.574E+03 -.215E+02 -.466E+02 -.547E+03 -.682E+01 0.102E+02 -.266E+02 -.191E-02 -.519E-02 -.677E-02 -.291E+02 0.341E+02 0.618E+02 0.663E+02 -.521E+02 -.482E+02 -.372E+02 0.180E+02 -.136E+02 -.619E-02 0.114E-02 -.139E-01 0.521E+02 -.602E+02 0.791E+03 -.789E+02 0.725E+02 -.785E+03 0.268E+02 -.123E+02 -.593E+01 -.338E-03 -.628E-02 -.414E-02 -.291E+02 0.341E+02 0.618E+02 0.663E+02 -.521E+02 -.482E+02 -.372E+02 0.180E+02 -.136E+02 -.611E-02 0.129E-02 -.139E-01 0.521E+02 -.602E+02 0.791E+03 -.789E+02 0.725E+02 -.785E+03 0.268E+02 -.123E+02 -.593E+01 0.559E-03 -.373E-02 -.423E-02 0.419E+02 -.220E+02 0.195E+03 -.619E+02 0.387E+02 -.168E+03 0.201E+02 -.167E+02 -.275E+02 -.112E-02 -.244E-02 -.965E-02 -.500E+02 -.853E+01 0.493E+03 0.348E+02 -.713E+01 -.469E+03 0.153E+02 0.156E+02 -.245E+02 -.144E-02 0.517E-04 -.876E-02 0.419E+02 -.220E+02 0.195E+03 -.619E+02 0.387E+02 -.168E+03 0.201E+02 -.167E+02 -.275E+02 -.112E-02 -.264E-02 -.105E-01 -.500E+02 -.853E+01 0.493E+03 0.348E+02 -.713E+01 -.469E+03 0.153E+02 0.156E+02 -.245E+02 -.825E-03 -.208E-03 -.744E-02 0.428E+01 -.221E+01 -.744E+03 -.212E+02 0.418E+01 0.772E+03 0.169E+02 -.197E+01 -.272E+02 0.188E-02 0.385E-03 -.102E-01 0.123E+02 0.392E+01 -.108E+04 -.286E+02 0.156E+02 0.110E+04 0.163E+02 -.195E+02 -.273E+02 0.297E-02 0.174E-02 -.989E-02 0.428E+01 -.221E+01 -.744E+03 -.212E+02 0.418E+01 0.772E+03 0.169E+02 -.197E+01 -.272E+02 0.188E-02 0.354E-03 -.101E-01 0.123E+02 0.392E+01 -.108E+04 -.286E+02 0.156E+02 0.110E+04 0.163E+02 -.195E+02 -.273E+02 0.298E-02 0.174E-02 -.989E-02 0.853E+01 0.113E+01 -.808E+03 0.548E+01 0.118E+01 0.836E+03 -.140E+02 -.227E+01 -.282E+02 0.590E-02 0.356E-02 -.134E-01 -.311E+02 0.142E+02 -.105E+04 0.676E+02 -.583E+01 0.106E+04 -.366E+02 -.842E+01 -.490E+01 0.260E-02 0.260E-03 -.117E-01 0.853E+01 0.113E+01 -.808E+03 0.548E+01 0.118E+01 0.836E+03 -.140E+02 -.227E+01 -.282E+02 0.589E-02 0.359E-02 -.134E-01 -.311E+02 0.142E+02 -.105E+04 0.676E+02 -.583E+01 0.106E+04 -.366E+02 -.842E+01 -.490E+01 0.260E-02 0.260E-03 -.116E-01 -.112E+02 -.435E+02 -.109E+04 0.234E+02 0.570E+02 0.105E+04 -.122E+02 -.136E+02 0.377E+02 0.635E-02 -.218E-02 -.515E-02 0.770E+01 0.163E+01 -.434E+03 -.768E+01 0.586E+01 0.462E+03 -.301E-01 -.752E+01 -.277E+02 -.473E-03 0.321E-02 -.146E-01 -.112E+02 -.435E+02 -.109E+04 0.234E+02 0.570E+02 0.105E+04 -.122E+02 -.136E+02 0.377E+02 0.635E-02 -.216E-02 -.515E-02 0.770E+01 0.163E+01 -.434E+03 -.768E+01 0.586E+01 0.462E+03 -.301E-01 -.752E+01 -.277E+02 -.470E-03 0.321E-02 -.146E-01 0.127E+02 -.462E+02 -.281E+02 -.151E+02 0.518E+02 0.339E+02 0.237E+01 -.554E+01 -.571E+01 -.250E-04 0.178E-04 -.196E-02 0.374E+01 0.177E+02 0.172E+03 -.190E+01 -.208E+02 -.177E+03 -.184E+01 0.310E+01 0.491E+01 0.161E-03 -.144E-03 -.108E-02 0.127E+02 -.462E+02 -.281E+02 -.151E+02 0.518E+02 0.339E+02 0.237E+01 -.554E+01 -.571E+01 -.302E-04 0.200E-05 -.195E-02 0.374E+01 0.177E+02 0.172E+03 -.190E+01 -.208E+02 -.177E+03 -.184E+01 0.310E+01 0.491E+01 0.667E-03 -.756E-03 -.155E-02 -.440E+02 0.351E+02 -.208E+01 0.492E+02 -.401E+02 0.554E+01 -.527E+01 0.513E+01 -.346E+01 0.101E-03 -.938E-04 -.147E-02 0.373E+02 -.210E+02 0.126E+03 -.422E+02 0.259E+02 -.128E+03 0.486E+01 -.487E+01 0.185E+01 -.212E-03 0.275E-03 -.144E-02 -.440E+02 0.351E+02 -.208E+01 0.492E+02 -.401E+02 0.554E+01 -.527E+01 0.513E+01 -.346E+01 0.103E-03 -.124E-03 -.146E-02 0.373E+02 -.210E+02 0.126E+03 -.422E+02 0.259E+02 -.128E+03 0.486E+01 -.487E+01 0.185E+01 -.132E-03 -.491E-04 -.115E-02 0.591E+02 0.368E+02 0.597E+02 -.655E+02 -.409E+02 -.634E+02 0.630E+01 0.399E+01 0.372E+01 0.148E-03 0.327E-03 -.140E-02 -.382E+02 -.211E+02 0.117E+03 0.447E+02 0.246E+02 -.116E+03 -.644E+01 -.347E+01 -.759E+00 -.741E-04 -.323E-03 -.983E-03 0.591E+02 0.368E+02 0.597E+02 -.655E+02 -.409E+02 -.634E+02 0.630E+01 0.399E+01 0.372E+01 0.154E-03 0.367E-03 -.140E-02 -.382E+02 -.211E+02 0.117E+03 0.447E+02 0.246E+02 -.116E+03 -.644E+01 -.347E+01 -.759E+00 0.220E-03 0.704E-04 -.127E-02 0.275E+02 -.643E+02 0.122E+00 -.300E+02 0.721E+02 0.129E+01 0.247E+01 -.779E+01 -.139E+01 -.137E-03 -.260E-03 -.197E-02 -.134E+02 0.283E+02 0.191E+03 0.144E+02 -.344E+02 -.195E+03 -.968E+00 0.608E+01 0.434E+01 -.239E-03 -.126E-02 -.696E-03 0.275E+02 -.643E+02 0.122E+00 -.300E+02 0.721E+02 0.129E+01 0.247E+01 -.779E+01 -.139E+01 -.135E-03 -.241E-03 -.199E-02 -.134E+02 0.283E+02 0.191E+03 0.144E+02 -.344E+02 -.195E+03 -.968E+00 0.608E+01 0.434E+01 -.186E-04 -.450E-03 -.649E-03 -.670E+02 -.367E+01 0.622E+02 0.746E+02 0.315E+01 -.641E+02 -.756E+01 0.507E+00 0.192E+01 0.347E-04 -.133E-03 -.161E-02 -.257E+01 -.299E+01 0.157E+03 -.281E+00 0.349E+01 -.161E+03 0.285E+01 -.490E+00 0.460E+01 -.959E-03 0.201E-03 -.206E-02 -.670E+02 -.367E+01 0.622E+02 0.746E+02 0.315E+01 -.641E+02 -.756E+01 0.507E+00 0.192E+01 0.152E-04 -.167E-03 -.177E-02 -.257E+01 -.299E+01 0.157E+03 -.281E+00 0.349E+01 -.161E+03 0.285E+01 -.490E+00 0.460E+01 -.433E-03 0.953E-04 -.129E-02 0.309E+02 0.363E+02 0.820E+02 -.335E+02 -.411E+02 -.861E+02 0.255E+01 0.467E+01 0.399E+01 0.135E-03 0.391E-04 -.140E-02 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.445E+02 -.107E+03 -.677E+01 -.429E+01 0.118E+01 -.841E-04 -.149E-04 -.134E-02 0.309E+02 0.363E+02 0.820E+02 -.335E+02 -.411E+02 -.861E+02 0.255E+01 0.467E+01 0.399E+01 0.165E-03 0.120E-03 -.166E-02 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.445E+02 -.107E+03 -.677E+01 -.429E+01 0.118E+01 -.728E-04 0.131E-04 -.119E-02 0.465E+01 -.160E+02 -.445E+02 -.592E+01 0.200E+02 0.392E+02 0.130E+01 -.392E+01 0.530E+01 0.170E-04 0.185E-03 -.223E-02 0.164E+02 0.672E+02 -.154E+03 -.172E+02 -.749E+02 0.152E+03 0.838E+00 0.756E+01 0.188E+01 0.940E-04 0.184E-03 -.153E-02 0.465E+01 -.160E+02 -.445E+02 -.592E+01 0.200E+02 0.392E+02 0.130E+01 -.392E+01 0.530E+01 0.166E-04 0.180E-03 -.222E-02 0.164E+02 0.672E+02 -.154E+03 -.172E+02 -.749E+02 0.152E+03 0.838E+00 0.756E+01 0.188E+01 0.943E-04 0.185E-03 -.153E-02 -.494E+02 0.155E+02 -.968E+02 0.555E+02 -.195E+02 0.951E+02 -.606E+01 0.396E+01 0.165E+01 0.124E-03 -.165E-03 -.198E-02 -.485E+02 -.145E+02 -.140E+03 0.544E+02 0.165E+02 0.136E+03 -.581E+01 -.201E+01 0.369E+01 -.102E-03 -.444E-04 -.157E-02 -.494E+02 0.155E+02 -.968E+02 0.555E+02 -.195E+02 0.951E+02 -.606E+01 0.396E+01 0.165E+01 0.124E-03 -.171E-03 -.198E-02 -.485E+02 -.145E+02 -.140E+03 0.544E+02 0.165E+02 0.136E+03 -.581E+01 -.201E+01 0.369E+01 -.103E-03 -.453E-04 -.158E-02 0.422E+02 0.191E+02 -.112E+03 -.478E+02 -.231E+02 0.111E+03 0.553E+01 0.398E+01 0.145E+01 -.243E-03 -.182E-03 -.221E-02 0.693E+02 -.253E+02 -.219E+03 -.764E+02 0.278E+02 0.223E+03 0.703E+01 -.256E+01 -.370E+01 -.273E-03 -.455E-05 -.953E-03 0.422E+02 0.191E+02 -.112E+03 -.478E+02 -.231E+02 0.111E+03 0.553E+01 0.398E+01 0.145E+01 -.243E-03 -.177E-03 -.221E-02 0.693E+02 -.253E+02 -.219E+03 -.764E+02 0.278E+02 0.223E+03 0.703E+01 -.256E+01 -.370E+01 -.272E-03 -.449E-05 -.952E-03 -.395E+01 -.186E+02 -.499E+02 0.508E+01 0.227E+02 0.444E+02 -.119E+01 -.408E+01 0.556E+01 0.193E-03 0.187E-03 -.206E-02 0.804E+01 0.470E+02 -.128E+03 -.988E+01 -.527E+02 0.124E+03 0.187E+01 0.573E+01 0.402E+01 0.108E-03 0.330E-05 -.179E-02 -.395E+01 -.186E+02 -.499E+02 0.508E+01 0.227E+02 0.444E+02 -.119E+01 -.408E+01 0.556E+01 0.193E-03 0.192E-03 -.207E-02 0.804E+01 0.470E+02 -.128E+03 -.988E+01 -.527E+02 0.124E+03 0.187E+01 0.573E+01 0.402E+01 0.108E-03 0.214E-05 -.179E-02 0.707E+02 -.276E+02 -.224E+03 -.777E+02 0.302E+02 0.228E+03 0.697E+01 -.255E+01 -.392E+01 -.621E-03 0.243E-03 0.230E-03 0.389E+02 0.205E+01 -.303E+01 -.454E+02 -.261E+01 -.176E+01 0.651E+01 0.516E+00 0.472E+01 0.916E-04 0.173E-04 -.211E-02 0.707E+02 -.276E+02 -.224E+03 -.777E+02 0.302E+02 0.228E+03 0.697E+01 -.255E+01 -.392E+01 -.621E-03 0.244E-03 0.230E-03 0.389E+02 0.205E+01 -.303E+01 -.454E+02 -.261E+01 -.176E+01 0.651E+01 0.516E+00 0.472E+01 0.927E-04 0.224E-04 -.210E-02 -.486E+02 0.408E+02 -.237E+03 0.533E+02 -.453E+02 0.242E+03 -.478E+01 0.455E+01 -.510E+01 0.587E-03 -.313E-03 -.713E-04 -.328E+02 0.188E+02 -.126E+02 0.391E+02 -.211E+02 0.876E+01 -.633E+01 0.232E+01 0.375E+01 -.761E-05 0.893E-04 -.213E-02 -.486E+02 0.408E+02 -.237E+03 0.533E+02 -.453E+02 0.242E+03 -.478E+01 0.455E+01 -.510E+01 0.587E-03 -.314E-03 -.717E-04 -.328E+02 0.188E+02 -.126E+02 0.391E+02 -.211E+02 0.876E+01 -.633E+01 0.232E+01 0.375E+01 -.666E-05 0.862E-04 -.214E-02 ----------------------------------------------------------------------------------------------- 0.156E+02 0.498E+02 0.861E+02 0.355E-12 -.120E-11 -.144E-11 -.156E+02 -.498E+02 -.856E+02 -.142E-02 -.806E-02 -.468E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09703 -0.11003 15.10883 -0.016215 0.005331 -0.025923 3.50821 4.84027 15.10883 -0.016215 0.005331 -0.025923 6.87108 9.09816 21.21528 -0.000558 0.030721 -0.004353 3.26584 4.14787 21.21528 -0.000558 0.030721 -0.004353 3.13072 8.11885 18.88111 0.015965 -0.086407 0.091744 3.86664 1.65826 12.58235 -0.091294 -0.048143 0.047088 6.73596 3.16856 18.88111 0.015965 -0.086407 0.091744 0.26140 6.60856 12.58235 -0.091294 -0.048143 0.047088 0.76980 2.36037 18.71567 0.028355 0.018655 -0.028740 6.42826 7.63943 12.39182 0.001785 -0.028475 -0.022224 4.37504 7.31067 18.71567 0.028355 0.018655 -0.028740 2.82302 2.68913 12.39182 0.001785 -0.028475 -0.022224 3.18650 8.75975 20.29429 0.021569 0.003467 -0.044112 3.86011 0.60669 11.59599 -0.001446 -0.000714 0.016341 6.79174 3.80945 20.29429 0.021569 0.003467 -0.044112 0.25488 5.55699 11.59599 -0.001446 -0.000714 0.016341 3.02940 9.17126 17.90077 0.014328 0.135128 -0.117994 3.62791 1.02174 14.00160 -0.009987 -0.003543 -0.064423 6.63464 4.22096 17.90077 0.014328 0.135128 -0.117994 0.02268 5.97203 14.00160 -0.009987 -0.003543 -0.064423 1.96734 7.18664 18.88356 -0.026747 -0.017528 0.008863 5.21246 2.34032 12.69244 0.076906 0.033688 0.002197 5.57258 2.23635 18.88356 -0.026747 -0.017528 0.008863 1.60722 7.29061 12.69244 0.076906 0.033688 0.002197 1.34761 0.78100 16.35458 0.029890 -0.089278 0.038709 5.39998 8.93616 14.32553 -0.027533 -0.035460 0.015157 4.95284 5.73130 16.35458 0.029890 -0.089278 0.038709 1.79475 3.98587 14.32553 -0.027533 -0.035460 0.015157 2.15469 4.92688 16.89884 0.061825 0.071792 0.000458 4.84303 4.79232 13.64963 0.003894 0.014977 0.058490 5.75992 -0.02342 16.89884 0.061825 0.071792 0.000458 1.23779 9.74262 13.64963 0.003894 0.014977 0.058490 0.54152 7.83554 15.78971 0.123428 0.036349 0.028655 6.62513 1.93134 14.74261 0.013992 -0.017842 0.035964 4.14676 2.88525 15.78971 0.123428 0.036349 0.028655 3.01990 6.88163 14.74261 0.013992 -0.017842 0.035964 1.13062 0.60127 20.57871 0.010227 -0.023020 0.070984 1.26615 7.91853 21.90346 -0.027856 0.059328 0.075208 4.73586 5.55156 20.57871 0.010227 -0.023020 0.070984 4.87139 2.96824 21.90346 -0.027856 0.059328 0.075208 1.64609 5.38194 20.78500 0.025256 0.030097 -0.021884 1.96882 2.72239 22.08765 -0.075699 -0.051076 -0.003399 5.25133 0.43164 20.78500 0.025256 0.030097 -0.021884 5.57406 7.67269 22.08765 -0.075699 -0.051076 -0.003399 3.39931 5.13810 23.11676 0.045260 -0.066672 -0.006855 3.20179 3.20489 19.47063 -0.004484 -0.008270 -0.014198 7.00455 0.18780 23.11676 0.045260 -0.066672 -0.006855 6.80703 8.15519 19.47063 -0.004484 -0.008270 -0.014198 1.07666 1.41697 17.04175 -0.016863 0.015868 0.032634 5.71901 8.41691 13.49009 0.005471 0.007903 0.018964 4.68190 6.36726 17.04175 -0.016863 0.015868 0.032634 2.11378 3.46661 13.49009 0.005471 0.007903 0.018964 1.97662 0.17122 16.79586 -0.050153 0.069587 -0.028054 4.72068 9.62768 14.05329 -0.026449 0.015981 -0.013948 5.58186 5.12151 16.79586 -0.050153 0.069587 -0.028054 1.11544 4.67738 14.05329 -0.026449 0.015981 -0.013948 1.40156 4.48060 16.46498 -0.048319 -0.028462 -0.034839 5.72484 5.25025 13.75000 0.011634 0.005128 0.014791 5.00679 9.43089 16.46498 -0.048319 -0.028462 -0.034839 2.11960 0.29996 13.75000 0.011634 0.005128 0.014791 1.84340 5.84099 17.05200 -0.048094 -0.019315 -0.026509 4.98664 3.98247 13.08756 -0.008644 -0.013649 -0.021849 5.44864 0.89069 17.05200 -0.048094 -0.019315 -0.026509 1.38141 8.93277 13.08756 -0.008644 -0.013649 -0.021849 1.49822 7.76911 15.54158 -0.034973 0.012997 0.048943 6.07384 2.04222 13.85492 -0.012812 -0.004662 -0.029145 5.10345 2.81882 15.54158 -0.034973 0.012997 0.048943 2.46861 6.99251 13.85492 -0.012812 -0.004662 -0.029145 0.17096 7.12018 15.16132 -0.046350 -0.033507 -0.041280 0.23348 2.45293 14.59046 0.008593 0.008898 -0.010614 3.77619 2.16988 15.16132 -0.046350 -0.033507 -0.041280 3.83872 7.40322 14.59046 0.008593 0.008898 -0.010614 0.94145 1.19261 19.77360 0.017120 0.028185 -0.042513 1.16756 6.96667 21.65323 -0.003934 -0.045300 0.055298 4.54668 6.14291 19.77360 0.017120 0.028185 -0.042513 4.77280 2.01637 21.65323 -0.003934 -0.045300 0.055298 1.94311 0.06884 20.34526 0.040004 0.023914 -0.016055 2.07554 8.18923 21.37270 0.018635 -0.006688 -0.011464 5.54834 5.01914 20.34526 0.040004 0.023914 -0.016055 5.68077 3.23893 21.37270 0.018635 -0.006688 -0.011464 0.84535 4.80842 20.55865 0.017399 -0.000992 -0.035025 1.14324 3.01483 22.51033 0.019209 -0.010267 -0.017556 4.45058 -0.14187 20.55865 0.017399 -0.000992 -0.035025 4.74847 7.96513 22.51033 0.019209 -0.010267 -0.017556 1.80965 5.96962 19.97767 -0.035974 -0.000017 0.010133 1.68947 1.93336 21.53015 0.049870 0.020976 0.044734 5.41488 1.01932 19.97767 -0.035974 -0.000017 0.010133 5.29470 6.88366 21.53015 0.049870 0.020976 0.044734 2.59670 5.41439 23.59203 -0.007099 0.027298 0.049930 2.41208 3.13750 18.88744 0.022948 -0.026317 -0.045612 6.20193 0.46410 23.59203 -0.007099 0.027298 0.049930 6.01732 8.08779 18.88744 0.022948 -0.026317 -0.045612 0.33101 -0.34268 23.73545 -0.054639 0.011021 0.003568 0.40653 7.85692 18.98333 -0.007440 -0.021681 -0.040282 3.93625 4.60762 23.73545 -0.054639 0.011021 0.003568 4.01177 2.90663 18.98333 -0.007440 -0.021681 -0.040282 ----------------------------------------------------------------------------------- total drift: -0.002348 0.002502 0.004469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5234475177 eV energy without entropy= -504.5073359445 energy(sigma->0) = -504.51539173 d Force = 0.2141012E-02[ 0.311E-04, 0.425E-02] d Energy = 0.2178181E-02-0.372E-04 d Force =-0.8848355E+01[-0.882E+01,-0.887E+01] d Ewald =-0.8848369E+01 0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1892558E-02 (-0.7667060E-01) number of electron 319.9999994 magnetization augmentation part 24.2851230 magnetization free energy = -0.499309662263E+03 energy without entropy= -0.499293532244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1287908E-02 (-0.1442877E-02) number of electron 319.9999994 magnetization augmentation part 24.2875782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 1.0299 free energy = -0.499310950171E+03 energy without entropy= -0.499295349622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9142652E-04 (-0.5896615E-04) number of electron 319.9999994 magnetization augmentation part 24.2787495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7496 1.1084 0.3908 free energy = -0.499311041597E+03 energy without entropy= -0.499293277917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8866878E-04 (-0.9462831E-04) number of electron 319.9999994 magnetization augmentation part 24.2911117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 1.9923 0.9822 0.1916 free energy = -0.499310952929E+03 energy without entropy= -0.499296430607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1140756E-03 (-0.1585040E-04) number of electron 319.9999994 magnetization augmentation part 24.2857062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 2.1038 0.9210 0.7700 0.1914 free energy = -0.499310838853E+03 energy without entropy= -0.499294763104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1859080E-04 (-0.3520556E-04) number of electron 319.9999994 magnetization augmentation part 24.2867687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 2.2403 1.0452 1.0452 0.2028 0.1893 free energy = -0.499310857444E+03 energy without entropy= -0.499295068989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1806158E-04 (-0.1209948E-04) number of electron 319.9999994 magnetization augmentation part 24.2859690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 2.3105 1.1752 1.1752 0.7263 0.1908 0.2060 free energy = -0.499310839382E+03 energy without entropy= -0.499294819699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4442045E-06 (-0.3105791E-06) number of electron 319.9999994 magnetization augmentation part 24.2859690 magnetization free energy = -0.499310839827E+03 energy without entropy= -0.499294802210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5405 2 -41.5405 3 -44.4967 4 -44.4967 5 -99.8717 6 -96.0150 7 -99.8717 8 -96.0153 9 -79.6314 10 -75.7137 11 -79.6314 12 -75.7136 13 -79.8631 14 -75.3230 15 -79.8631 16 -75.3230 17 -79.2077 18 -76.1346 19 -79.2077 20 -76.1346 21 -79.5831 22 -75.9696 23 -79.5831 24 -75.9697 25 -78.4032 26 -77.0315 27 -78.4032 28 -77.0314 29 -78.7271 30 -76.5210 31 -78.7271 32 -76.5210 33 -77.4584 34 -77.4186 35 -77.4584 36 -77.4186 37 -80.5442 38 -80.5206 39 -80.5442 40 -80.5206 41 -80.5021 42 -80.8388 43 -80.5021 44 -80.8388 45 -81.7615 46 -79.8398 47 -81.7615 48 -79.8398 49 -42.3429 50 -39.5635 51 -42.3429 52 -39.5635 53 -42.1078 54 -40.1304 55 -42.1078 56 -40.1303 57 -42.4479 58 -39.7852 59 -42.4479 60 -39.7852 61 -42.5118 62 -39.7349 63 -42.5118 64 -39.7349 65 -41.1472 66 -39.6552 67 -41.1472 68 -39.6552 69 -40.2227 70 -41.1799 71 -40.2228 72 -41.1799 73 -43.3450 74 -44.0763 75 -43.3450 76 -44.0763 77 -43.8548 78 -43.7210 79 -43.8548 80 -43.7210 81 -43.5263 82 -44.9364 83 -43.5263 84 -44.9364 85 -43.4879 86 -43.8156 87 -43.4879 88 -43.8156 89 -45.6067 90 -43.2500 91 -45.6067 92 -43.2500 93 -45.4865 94 -43.0994 95 -45.4865 96 -43.0994 E-fermi : -1.8410 XC(G=0): -4.3169 alpha+bet : -3.1374 Fermi energy: -1.8409506016 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3227 2.00000 2 -28.3061 2.00000 3 -26.4348 2.00000 4 -26.4282 2.00000 5 -25.6122 2.00000 6 -25.5707 2.00000 7 -25.3421 2.00000 8 -25.3281 2.00000 9 -25.2301 2.00000 10 -25.0498 2.00000 11 -24.9215 2.00000 12 -24.9139 2.00000 13 -24.5057 2.00000 14 -24.5000 2.00000 15 -24.4339 2.00000 16 -24.4140 2.00000 17 -24.1665 2.00000 18 -24.1561 2.00000 19 -24.1365 2.00000 20 -24.1151 2.00000 21 -23.9666 2.00000 22 -23.8549 2.00000 23 -23.4638 2.00000 24 -23.4508 2.00000 25 -23.1528 2.00000 26 -23.1387 2.00000 27 -22.1871 2.00000 28 -22.1771 2.00000 29 -21.8545 2.00000 30 -21.8510 2.00000 31 -21.5687 2.00000 32 -21.4812 2.00000 33 -21.2170 2.00000 34 -21.1253 2.00000 35 -20.3408 2.00000 36 -20.3068 2.00000 37 -20.2955 2.00000 38 -20.2561 2.00000 39 -20.1040 2.00000 40 -20.0168 2.00000 41 -14.6350 2.00000 42 -14.3163 2.00000 43 -14.2990 2.00000 44 -14.2125 2.00000 45 -13.6521 2.00000 46 -13.4863 2.00000 47 -13.2918 2.00000 48 -13.2325 2.00000 49 -13.1534 2.00000 50 -12.8242 2.00000 51 -12.7777 2.00000 52 -12.6823 2.00000 53 -12.5541 2.00000 54 -12.5261 2.00000 55 -11.8595 2.00000 56 -11.7138 2.00000 57 -11.5971 2.00000 58 -11.4714 2.00000 59 -11.3904 2.00000 60 -11.3424 2.00000 61 -11.2866 2.00000 62 -11.2775 2.00000 63 -11.1885 2.00000 64 -10.9911 2.00000 65 -10.8420 2.00000 66 -10.8406 2.00000 67 -10.6130 2.00000 68 -10.6109 2.00000 69 -10.4839 2.00000 70 -10.3496 2.00000 71 -10.1979 2.00000 72 -10.0760 2.00000 73 -10.0144 2.00000 74 -9.9754 2.00000 75 -9.9193 2.00000 76 -9.8866 2.00000 77 -9.8856 2.00000 78 -9.7388 2.00000 79 -9.6151 2.00000 80 -9.5960 2.00000 81 -9.5685 2.00000 82 -9.4594 2.00000 83 -9.4329 2.00000 84 -9.3645 2.00000 85 -9.1486 2.00000 86 -8.7016 2.00000 87 -8.6531 2.00000 88 -8.5391 2.00000 89 -8.5292 2.00000 90 -8.3866 2.00000 91 -8.3425 2.00000 92 -8.3031 2.00000 93 -8.2418 2.00000 94 -8.1980 2.00000 95 -8.1539 2.00000 96 -8.1416 2.00000 97 -8.0324 2.00000 98 -8.0228 2.00000 99 -7.9106 2.00000 100 -7.8219 2.00000 101 -7.7939 2.00000 102 -7.7380 2.00000 103 -7.7099 2.00000 104 -7.6929 2.00000 105 -7.6530 2.00000 106 -7.6506 2.00000 107 -7.6086 2.00000 108 -7.5550 2.00000 109 -7.5535 2.00000 110 -7.5414 2.00000 111 -7.5127 2.00000 112 -7.4904 2.00000 113 -7.4624 2.00000 114 -7.2709 2.00000 115 -7.0984 2.00000 116 -6.9645 2.00000 117 -6.7980 2.00000 118 -6.7970 2.00000 119 -6.7116 2.00000 120 -6.6901 2.00000 121 -6.6470 2.00000 122 -6.6213 2.00000 123 -6.5042 2.00000 124 -6.4125 2.00000 125 -6.2781 2.00000 126 -6.1209 2.00000 127 -6.0198 2.00000 128 -6.0107 2.00000 129 -5.9243 2.00000 130 -5.9176 2.00000 131 -5.8886 2.00000 132 -5.8144 2.00000 133 -5.5303 2.00000 134 -5.4647 2.00000 135 -5.2721 2.00000 136 -5.2536 2.00000 137 -4.9899 2.00000 138 -4.9366 2.00000 139 -4.8742 2.00000 140 -4.7164 2.00000 141 -4.5616 2.00000 142 -4.4281 2.00000 143 -4.3999 2.00000 144 -4.3151 2.00000 145 -4.2155 2.00000 146 -4.1629 2.00000 147 -3.9396 2.00000 148 -3.8995 2.00000 149 -3.7761 2.00000 150 -3.7740 2.00000 151 -3.6761 2.00000 152 -3.6754 2.00000 153 -3.4564 2.00000 154 -3.4015 2.00000 155 -2.4823 2.00000 156 -2.3956 2.00000 157 -2.2045 2.00000 158 -2.1192 2.00000 159 -1.9174 1.96941 160 -1.8851 1.78786 161 -1.8373 0.91767 162 -0.7229 0.00000 163 -0.0187 0.00000 164 0.0022 0.00000 165 0.6602 0.00000 166 0.9767 0.00000 167 1.3933 0.00000 168 1.5673 0.00000 169 1.7245 0.00000 170 1.7642 0.00000 171 2.0585 0.00000 172 2.1264 0.00000 173 2.4248 0.00000 174 2.4717 0.00000 175 2.6472 0.00000 176 2.7336 0.00000 177 2.7576 0.00000 178 2.8309 0.00000 179 2.9723 0.00000 180 3.0659 0.00000 181 3.0841 0.00000 182 3.1514 0.00000 183 3.1527 0.00000 184 3.3414 0.00000 185 3.3431 0.00000 186 3.4650 0.00000 187 3.5274 0.00000 188 3.6259 0.00000 189 3.6423 0.00000 190 3.7906 0.00000 191 3.7925 0.00000 192 3.9821 0.00000 193 3.9954 0.00000 194 4.1794 0.00000 195 4.2036 0.00000 196 4.2294 0.00000 197 4.2555 0.00000 198 4.3608 0.00000 199 4.4711 0.00000 200 4.4935 0.00000 201 4.6082 0.00000 202 4.7501 0.00000 203 4.9214 0.00000 204 4.9720 0.00000 205 4.9841 0.00000 206 5.0158 0.00000 207 5.1085 0.00000 208 5.1875 0.00000 209 5.3015 0.00000 210 5.3100 0.00000 211 5.3618 0.00000 212 5.4146 0.00000 213 5.4817 0.00000 214 5.5459 0.00000 215 5.5777 0.00000 216 5.6338 0.00000 217 5.7107 0.00000 218 5.7113 0.00000 219 5.7626 0.00000 220 5.8116 0.00000 221 5.8360 0.00000 222 5.8638 0.00000 223 5.9538 0.00000 224 6.0159 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3164 2.00000 2 -28.3081 2.00000 3 -26.4330 2.00000 4 -26.4297 2.00000 5 -25.6024 2.00000 6 -25.5816 2.00000 7 -25.3426 2.00000 8 -25.3355 2.00000 9 -25.1870 2.00000 10 -25.0932 2.00000 11 -24.9341 2.00000 12 -24.9287 2.00000 13 -24.5492 2.00000 14 -24.5423 2.00000 15 -24.4282 2.00000 16 -24.4183 2.00000 17 -24.2084 2.00000 18 -24.2012 2.00000 19 -24.0443 2.00000 20 -24.0221 2.00000 21 -23.9237 2.00000 22 -23.8551 2.00000 23 -23.4637 2.00000 24 -23.4571 2.00000 25 -23.1482 2.00000 26 -23.1409 2.00000 27 -22.1825 2.00000 28 -22.1771 2.00000 29 -21.8758 2.00000 30 -21.8726 2.00000 31 -21.5293 2.00000 32 -21.4839 2.00000 33 -21.1909 2.00000 34 -21.1481 2.00000 35 -20.3251 2.00000 36 -20.3057 2.00000 37 -20.3003 2.00000 38 -20.2833 2.00000 39 -20.0759 2.00000 40 -20.0325 2.00000 41 -14.6113 2.00000 42 -14.4311 2.00000 43 -14.3098 2.00000 44 -14.3031 2.00000 45 -13.6427 2.00000 46 -13.5471 2.00000 47 -13.2853 2.00000 48 -13.2346 2.00000 49 -12.9982 2.00000 50 -12.9977 2.00000 51 -12.9025 2.00000 52 -12.7617 2.00000 53 -12.4895 2.00000 54 -12.3642 2.00000 55 -11.8264 2.00000 56 -11.7924 2.00000 57 -11.4974 2.00000 58 -11.4555 2.00000 59 -11.3160 2.00000 60 -11.3017 2.00000 61 -11.1922 2.00000 62 -11.1877 2.00000 63 -11.0878 2.00000 64 -10.9690 2.00000 65 -10.8258 2.00000 66 -10.7352 2.00000 67 -10.7148 2.00000 68 -10.6297 2.00000 69 -10.5168 2.00000 70 -10.4262 2.00000 71 -10.1522 2.00000 72 -10.0436 2.00000 73 -9.9695 2.00000 74 -9.9651 2.00000 75 -9.9577 2.00000 76 -9.8726 2.00000 77 -9.7912 2.00000 78 -9.7756 2.00000 79 -9.6922 2.00000 80 -9.6366 2.00000 81 -9.5401 2.00000 82 -9.4522 2.00000 83 -9.4257 2.00000 84 -9.3353 2.00000 85 -9.1077 2.00000 86 -8.8183 2.00000 87 -8.6606 2.00000 88 -8.5596 2.00000 89 -8.5189 2.00000 90 -8.4131 2.00000 91 -8.3512 2.00000 92 -8.3213 2.00000 93 -8.2208 2.00000 94 -8.1913 2.00000 95 -8.0980 2.00000 96 -8.0850 2.00000 97 -8.0004 2.00000 98 -7.9952 2.00000 99 -7.9455 2.00000 100 -7.9173 2.00000 101 -7.8464 2.00000 102 -7.8290 2.00000 103 -7.7783 2.00000 104 -7.7283 2.00000 105 -7.7015 2.00000 106 -7.6273 2.00000 107 -7.6138 2.00000 108 -7.5495 2.00000 109 -7.5400 2.00000 110 -7.5206 2.00000 111 -7.4689 2.00000 112 -7.4679 2.00000 113 -7.4407 2.00000 114 -7.3773 2.00000 115 -7.0230 2.00000 116 -6.9911 2.00000 117 -6.7955 2.00000 118 -6.7853 2.00000 119 -6.6954 2.00000 120 -6.6751 2.00000 121 -6.6666 2.00000 122 -6.6440 2.00000 123 -6.3895 2.00000 124 -6.3858 2.00000 125 -6.2268 2.00000 126 -6.1660 2.00000 127 -6.1305 2.00000 128 -6.0582 2.00000 129 -5.9250 2.00000 130 -5.9217 2.00000 131 -5.8992 2.00000 132 -5.8983 2.00000 133 -5.5608 2.00000 134 -5.5082 2.00000 135 -5.2549 2.00000 136 -5.2385 2.00000 137 -4.9896 2.00000 138 -4.9635 2.00000 139 -4.8709 2.00000 140 -4.7953 2.00000 141 -4.5227 2.00000 142 -4.4663 2.00000 143 -4.3362 2.00000 144 -4.2983 2.00000 145 -4.2272 2.00000 146 -4.2185 2.00000 147 -3.9252 2.00000 148 -3.9178 2.00000 149 -3.7679 2.00000 150 -3.7560 2.00000 151 -3.6933 2.00000 152 -3.6884 2.00000 153 -3.4319 2.00000 154 -3.4030 2.00000 155 -2.4526 2.00000 156 -2.4102 2.00000 157 -2.1794 2.00000 158 -2.1378 2.00000 159 -1.9157 1.96539 160 -1.8995 1.90200 161 -1.4914 0.00000 162 -0.7416 0.00000 163 -0.1386 0.00000 164 0.2428 0.00000 165 0.4676 0.00000 166 0.7633 0.00000 167 1.1803 0.00000 168 1.4846 0.00000 169 1.5479 0.00000 170 1.9344 0.00000 171 2.1295 0.00000 172 2.3132 0.00000 173 2.3838 0.00000 174 2.5567 0.00000 175 2.6204 0.00000 176 2.7103 0.00000 177 2.8317 0.00000 178 2.8555 0.00000 179 3.0763 0.00000 180 3.1150 0.00000 181 3.1980 0.00000 182 3.2651 0.00000 183 3.3027 0.00000 184 3.3681 0.00000 185 3.3682 0.00000 186 3.4010 0.00000 187 3.5213 0.00000 188 3.6789 0.00000 189 3.7844 0.00000 190 3.7858 0.00000 191 3.8488 0.00000 192 3.9019 0.00000 193 4.0172 0.00000 194 4.1072 0.00000 195 4.1452 0.00000 196 4.3114 0.00000 197 4.4487 0.00000 198 4.4840 0.00000 199 4.5082 0.00000 200 4.5895 0.00000 201 4.6527 0.00000 202 4.6843 0.00000 203 4.7791 0.00000 204 4.7928 0.00000 205 4.8302 0.00000 206 5.0042 0.00000 207 5.0441 0.00000 208 5.1620 0.00000 209 5.1647 0.00000 210 5.2557 0.00000 211 5.3843 0.00000 212 5.4170 0.00000 213 5.4421 0.00000 214 5.4994 0.00000 215 5.5779 0.00000 216 5.5915 0.00000 217 5.6817 0.00000 218 5.7327 0.00000 219 5.7891 0.00000 220 5.7931 0.00000 221 5.9082 0.00000 222 5.9285 0.00000 223 6.0083 0.00000 224 6.0648 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3144 2.00000 2 -28.3144 2.00000 3 -26.4315 2.00000 4 -26.4315 2.00000 5 -25.5883 2.00000 6 -25.5883 2.00000 7 -25.3673 2.00000 8 -25.3673 2.00000 9 -25.0900 2.00000 10 -25.0900 2.00000 11 -24.9416 2.00000 12 -24.9416 2.00000 13 -24.5034 2.00000 14 -24.5034 2.00000 15 -24.4241 2.00000 16 -24.4240 2.00000 17 -24.1643 2.00000 18 -24.1643 2.00000 19 -24.1252 2.00000 20 -24.1252 2.00000 21 -23.9039 2.00000 22 -23.9039 2.00000 23 -23.4576 2.00000 24 -23.4576 2.00000 25 -23.1464 2.00000 26 -23.1463 2.00000 27 -22.1825 2.00000 28 -22.1825 2.00000 29 -21.8531 2.00000 30 -21.8531 2.00000 31 -21.5237 2.00000 32 -21.5237 2.00000 33 -21.1749 2.00000 34 -21.1749 2.00000 35 -20.3200 2.00000 36 -20.3199 2.00000 37 -20.2759 2.00000 38 -20.2758 2.00000 39 -20.0609 2.00000 40 -20.0608 2.00000 41 -14.4800 2.00000 42 -14.4800 2.00000 43 -14.3063 2.00000 44 -14.3063 2.00000 45 -13.4020 2.00000 46 -13.4020 2.00000 47 -13.3159 2.00000 48 -13.3159 2.00000 49 -13.0452 2.00000 50 -13.0452 2.00000 51 -12.7525 2.00000 52 -12.7524 2.00000 53 -12.5793 2.00000 54 -12.5793 2.00000 55 -11.6848 2.00000 56 -11.6848 2.00000 57 -11.5366 2.00000 58 -11.5366 2.00000 59 -11.4086 2.00000 60 -11.4086 2.00000 61 -11.2400 2.00000 62 -11.2400 2.00000 63 -11.1085 2.00000 64 -11.1085 2.00000 65 -10.7747 2.00000 66 -10.7746 2.00000 67 -10.6673 2.00000 68 -10.6673 2.00000 69 -10.5582 2.00000 70 -10.5582 2.00000 71 -10.0967 2.00000 72 -10.0967 2.00000 73 -10.0026 2.00000 74 -10.0026 2.00000 75 -9.8676 2.00000 76 -9.8676 2.00000 77 -9.6673 2.00000 78 -9.6673 2.00000 79 -9.6160 2.00000 80 -9.6160 2.00000 81 -9.5863 2.00000 82 -9.5863 2.00000 83 -9.4331 2.00000 84 -9.4331 2.00000 85 -8.9606 2.00000 86 -8.9606 2.00000 87 -8.5884 2.00000 88 -8.5884 2.00000 89 -8.4190 2.00000 90 -8.4190 2.00000 91 -8.3153 2.00000 92 -8.3153 2.00000 93 -8.2603 2.00000 94 -8.2603 2.00000 95 -8.1154 2.00000 96 -8.1154 2.00000 97 -8.0077 2.00000 98 -8.0077 2.00000 99 -7.8736 2.00000 100 -7.8736 2.00000 101 -7.7988 2.00000 102 -7.7988 2.00000 103 -7.6428 2.00000 104 -7.6428 2.00000 105 -7.6196 2.00000 106 -7.6196 2.00000 107 -7.5744 2.00000 108 -7.5744 2.00000 109 -7.5410 2.00000 110 -7.5410 2.00000 111 -7.5327 2.00000 112 -7.5327 2.00000 113 -7.3940 2.00000 114 -7.3940 2.00000 115 -7.0782 2.00000 116 -7.0782 2.00000 117 -6.8564 2.00000 118 -6.8564 2.00000 119 -6.6842 2.00000 120 -6.6841 2.00000 121 -6.6265 2.00000 122 -6.6265 2.00000 123 -6.4276 2.00000 124 -6.4276 2.00000 125 -6.1244 2.00000 126 -6.1244 2.00000 127 -6.0669 2.00000 128 -6.0669 2.00000 129 -5.9255 2.00000 130 -5.9255 2.00000 131 -5.8517 2.00000 132 -5.8517 2.00000 133 -5.4868 2.00000 134 -5.4868 2.00000 135 -5.2715 2.00000 136 -5.2715 2.00000 137 -4.9653 2.00000 138 -4.9653 2.00000 139 -4.7750 2.00000 140 -4.7750 2.00000 141 -4.4872 2.00000 142 -4.4872 2.00000 143 -4.3548 2.00000 144 -4.3548 2.00000 145 -4.2242 2.00000 146 -4.2241 2.00000 147 -3.9197 2.00000 148 -3.9197 2.00000 149 -3.7498 2.00000 150 -3.7497 2.00000 151 -3.7053 2.00000 152 -3.7053 2.00000 153 -3.4233 2.00000 154 -3.4233 2.00000 155 -2.4340 2.00000 156 -2.4339 2.00000 157 -2.1611 2.00000 158 -2.1610 2.00000 159 -1.9046 1.92801 160 -1.9045 1.92762 161 -1.4504 0.00000 162 -1.4504 0.00000 163 0.3445 0.00000 164 0.3445 0.00000 165 0.9839 0.00000 166 0.9839 0.00000 167 1.1841 0.00000 168 1.1841 0.00000 169 1.5927 0.00000 170 1.5927 0.00000 171 1.9205 0.00000 172 1.9205 0.00000 173 2.4033 0.00000 174 2.4033 0.00000 175 2.7806 0.00000 176 2.7806 0.00000 177 2.9014 0.00000 178 2.9014 0.00000 179 3.1367 0.00000 180 3.1367 0.00000 181 3.1651 0.00000 182 3.1651 0.00000 183 3.2613 0.00000 184 3.2613 0.00000 185 3.4205 0.00000 186 3.4205 0.00000 187 3.6240 0.00000 188 3.6240 0.00000 189 3.7243 0.00000 190 3.7243 0.00000 191 3.9311 0.00000 192 3.9311 0.00000 193 4.2249 0.00000 194 4.2249 0.00000 195 4.2522 0.00000 196 4.2522 0.00000 197 4.3440 0.00000 198 4.3440 0.00000 199 4.4631 0.00000 200 4.4631 0.00000 201 4.6690 0.00000 202 4.6691 0.00000 203 4.7903 0.00000 204 4.7904 0.00000 205 4.9219 0.00000 206 4.9219 0.00000 207 5.0143 0.00000 208 5.0143 0.00000 209 5.0623 0.00000 210 5.0623 0.00000 211 5.2952 0.00000 212 5.2953 0.00000 213 5.4745 0.00000 214 5.4746 0.00000 215 5.6229 0.00000 216 5.6230 0.00000 217 5.6645 0.00000 218 5.6646 0.00000 219 5.7434 0.00000 220 5.7434 0.00000 221 5.8642 0.00000 222 5.8643 0.00000 223 5.9094 0.00000 224 5.9094 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3132 2.00000 2 -28.3113 2.00000 3 -26.4319 2.00000 4 -26.4308 2.00000 5 -25.5975 2.00000 6 -25.5757 2.00000 7 -25.3767 2.00000 8 -25.3658 2.00000 9 -25.0899 2.00000 10 -25.0856 2.00000 11 -24.9800 2.00000 12 -24.9259 2.00000 13 -24.5562 2.00000 14 -24.5500 2.00000 15 -24.4236 2.00000 16 -24.4229 2.00000 17 -24.2063 2.00000 18 -24.2033 2.00000 19 -24.0511 2.00000 20 -24.0046 2.00000 21 -23.9237 2.00000 22 -23.8590 2.00000 23 -23.4610 2.00000 24 -23.4596 2.00000 25 -23.1509 2.00000 26 -23.1385 2.00000 27 -22.1816 2.00000 28 -22.1782 2.00000 29 -21.8816 2.00000 30 -21.8699 2.00000 31 -21.5223 2.00000 32 -21.4808 2.00000 33 -21.2037 2.00000 34 -21.1419 2.00000 35 -20.3242 2.00000 36 -20.3140 2.00000 37 -20.2939 2.00000 38 -20.2844 2.00000 39 -20.0709 2.00000 40 -20.0355 2.00000 41 -14.5672 2.00000 42 -14.5104 2.00000 43 -14.3120 2.00000 44 -14.3021 2.00000 45 -13.5572 2.00000 46 -13.4077 2.00000 47 -13.3092 2.00000 48 -13.2957 2.00000 49 -13.0900 2.00000 50 -13.0533 2.00000 51 -12.8802 2.00000 52 -12.7846 2.00000 53 -12.5424 2.00000 54 -12.3609 2.00000 55 -11.7117 2.00000 56 -11.6405 2.00000 57 -11.5281 2.00000 58 -11.5188 2.00000 59 -11.4114 2.00000 60 -11.2647 2.00000 61 -11.2452 2.00000 62 -11.1493 2.00000 63 -11.0201 2.00000 64 -11.0153 2.00000 65 -10.8261 2.00000 66 -10.7619 2.00000 67 -10.7219 2.00000 68 -10.6220 2.00000 69 -10.5505 2.00000 70 -10.4660 2.00000 71 -10.0789 2.00000 72 -10.0237 2.00000 73 -9.9864 2.00000 74 -9.9634 2.00000 75 -9.9230 2.00000 76 -9.8910 2.00000 77 -9.8006 2.00000 78 -9.7188 2.00000 79 -9.6922 2.00000 80 -9.5842 2.00000 81 -9.5645 2.00000 82 -9.5169 2.00000 83 -9.4203 2.00000 84 -9.3361 2.00000 85 -9.0265 2.00000 86 -9.0263 2.00000 87 -8.6727 2.00000 88 -8.5266 2.00000 89 -8.4880 2.00000 90 -8.4360 2.00000 91 -8.3951 2.00000 92 -8.3223 2.00000 93 -8.2106 2.00000 94 -8.1688 2.00000 95 -8.1341 2.00000 96 -8.0647 2.00000 97 -8.0103 2.00000 98 -7.9736 2.00000 99 -7.9527 2.00000 100 -7.9092 2.00000 101 -7.8236 2.00000 102 -7.7818 2.00000 103 -7.6994 2.00000 104 -7.6982 2.00000 105 -7.6658 2.00000 106 -7.6504 2.00000 107 -7.5722 2.00000 108 -7.5671 2.00000 109 -7.5373 2.00000 110 -7.5176 2.00000 111 -7.4756 2.00000 112 -7.4551 2.00000 113 -7.4213 2.00000 114 -7.4011 2.00000 115 -7.1201 2.00000 116 -7.0607 2.00000 117 -6.8883 2.00000 118 -6.8035 2.00000 119 -6.6931 2.00000 120 -6.6619 2.00000 121 -6.6447 2.00000 122 -6.5666 2.00000 123 -6.4446 2.00000 124 -6.2822 2.00000 125 -6.1985 2.00000 126 -6.1781 2.00000 127 -6.1470 2.00000 128 -6.1159 2.00000 129 -5.9386 2.00000 130 -5.9233 2.00000 131 -5.8945 2.00000 132 -5.8893 2.00000 133 -5.5865 2.00000 134 -5.4686 2.00000 135 -5.2388 2.00000 136 -5.2374 2.00000 137 -4.9809 2.00000 138 -4.9650 2.00000 139 -4.8383 2.00000 140 -4.8305 2.00000 141 -4.5157 2.00000 142 -4.4721 2.00000 143 -4.3559 2.00000 144 -4.3026 2.00000 145 -4.2210 2.00000 146 -4.2069 2.00000 147 -3.9302 2.00000 148 -3.9075 2.00000 149 -3.7887 2.00000 150 -3.7414 2.00000 151 -3.7186 2.00000 152 -3.6815 2.00000 153 -3.4177 2.00000 154 -3.4064 2.00000 155 -2.4675 2.00000 156 -2.4060 2.00000 157 -2.1792 2.00000 158 -2.1299 2.00000 159 -1.9079 1.94181 160 -1.9040 1.92551 161 -1.1746 0.00000 162 -1.1483 0.00000 163 -0.1858 0.00000 164 0.0009 0.00000 165 0.7910 0.00000 166 0.9646 0.00000 167 1.2725 0.00000 168 1.6411 0.00000 169 1.7346 0.00000 170 1.8077 0.00000 171 1.9963 0.00000 172 2.0337 0.00000 173 2.4706 0.00000 174 2.5558 0.00000 175 2.5773 0.00000 176 2.7563 0.00000 177 2.8013 0.00000 178 2.8463 0.00000 179 2.9689 0.00000 180 3.0227 0.00000 181 3.1954 0.00000 182 3.2396 0.00000 183 3.2992 0.00000 184 3.3431 0.00000 185 3.3733 0.00000 186 3.3986 0.00000 187 3.5578 0.00000 188 3.6092 0.00000 189 3.6609 0.00000 190 3.7500 0.00000 191 3.8579 0.00000 192 3.8841 0.00000 193 4.0260 0.00000 194 4.1675 0.00000 195 4.2660 0.00000 196 4.3224 0.00000 197 4.4114 0.00000 198 4.4933 0.00000 199 4.5138 0.00000 200 4.5172 0.00000 201 4.7123 0.00000 202 4.7869 0.00000 203 4.8053 0.00000 204 4.9101 0.00000 205 4.9463 0.00000 206 5.0186 0.00000 207 5.0402 0.00000 208 5.0878 0.00000 209 5.2440 0.00000 210 5.2508 0.00000 211 5.3086 0.00000 212 5.4225 0.00000 213 5.4720 0.00000 214 5.4856 0.00000 215 5.5454 0.00000 216 5.5847 0.00000 217 5.6652 0.00000 218 5.6714 0.00000 219 5.7207 0.00000 220 5.7881 0.00000 221 5.7933 0.00000 222 5.9112 0.00000 223 5.9307 0.00000 224 5.9661 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 0.000 0.007 -0.004 9.683 30.959 0.000 0.012 -0.007 0.001 0.026 -0.015 -0.000 0.000 6.917 0.001 -0.000 10.350 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.001 10.350 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.002 0.000 0.001 0.008 0.000 0.000 0.009 0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.001 0.010 0.002 0.001 0.002 0.000 -0.006 0.010 0.000 -0.007 0.011 -0.000 -0.001 0.000 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.003 -0.043 0.024 -0.000 0.005 -0.004 0.009 0.008 -0.010 -0.013 0.016 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.005 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.007 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.024 -0.002 0.005 -0.007 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.013 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289298 Edisp (eV): -5.21595 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78538.16564 78641.57326-85181.80446 -275.78137 573.91943 100.61355 Hartree 83325.61479 83560.40324-77611.14678 -107.55671 263.09088 77.65178 E(xc) -1469.93251 -1470.64832 -1472.80882 -0.96274 1.61947 0.14652 Local ************************158458.31655 341.20733 -758.34142 -178.89396 n-local -844.08212 -838.20611 -852.14534 -1.92812 2.57578 1.02926 augment 205.94566 211.93323 218.04893 2.68021 -5.23023 0.15398 Kinetic 6052.16231 6124.51556 6232.14863 42.13971 -77.54159 0.04447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70756 -6.76257 -5.76437 0.03090 0.16842 -0.03656 ------------------------------------------------------------------------------------- Total 3.25689 -2.73618 -2.41701 -0.17078 0.26073 0.70905 in kB 2.81135 -2.36188 -2.08637 -0.14742 0.22506 0.61206 external pressure = -0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.395E+01 -.308E+01 0.147E+03 -.313E+01 0.302E+01 -.148E+03 -.864E+00 0.734E-01 0.148E+01 0.124E-04 0.577E-04 -.432E-03 0.395E+01 -.308E+01 0.147E+03 -.313E+01 0.302E+01 -.148E+03 -.864E+00 0.734E-01 0.148E+01 0.768E-04 -.237E-03 -.491E-03 0.347E+01 -.234E+01 -.281E+03 -.362E+01 0.174E+01 0.280E+03 0.161E+00 0.652E+00 0.130E+01 0.966E-04 -.111E-03 -.225E-03 0.347E+01 -.234E+01 -.281E+03 -.362E+01 0.174E+01 0.280E+03 0.161E+00 0.652E+00 0.130E+01 0.969E-04 -.113E-03 -.226E-03 -.456E+01 -.123E+02 -.285E+03 0.381E+01 0.139E+02 0.280E+03 0.726E+00 -.167E+01 0.549E+01 -.565E-03 -.415E-03 0.448E-03 0.482E+01 0.906E+01 0.990E+03 -.632E+01 -.114E+02 -.996E+03 0.143E+01 0.223E+01 0.624E+01 -.294E-04 0.136E-02 -.358E-02 -.456E+01 -.123E+02 -.285E+03 0.381E+01 0.139E+02 0.280E+03 0.726E+00 -.167E+01 0.549E+01 -.569E-03 -.431E-03 0.410E-03 0.482E+01 0.906E+01 0.990E+03 -.632E+01 -.114E+02 -.996E+03 0.143E+01 0.223E+01 0.624E+01 -.166E-03 0.122E-02 -.709E-03 -.187E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.358E+02 0.213E+02 0.869E+01 0.350E-03 0.961E-03 0.118E-03 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.142E+02 -.127E-03 -.650E-04 -.157E-02 -.187E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.358E+02 0.213E+02 0.869E+01 0.348E-03 0.960E-03 0.162E-03 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.312E+02 -.298E+02 0.142E+02 0.149E-02 -.220E-02 -.185E-02 -.325E+02 -.101E+03 -.827E+03 0.359E+02 0.114E+03 0.859E+03 -.338E+01 -.129E+02 -.320E+02 -.925E-03 0.138E-02 -.488E-03 -.316E+00 0.218E+03 0.127E+04 0.182E+00 -.257E+03 -.131E+04 0.133E+00 0.385E+02 0.375E+02 0.312E-03 0.328E-03 -.367E-03 -.325E+02 -.101E+03 -.827E+03 0.359E+02 0.114E+03 0.859E+03 -.338E+01 -.129E+02 -.320E+02 -.926E-03 0.137E-02 -.497E-03 -.316E+00 0.218E+03 0.127E+04 0.182E+00 -.257E+03 -.131E+04 0.133E+00 0.385E+02 0.375E+02 0.308E-03 -.238E-02 -.161E-02 0.422E+01 -.189E+03 0.824E+02 -.584E+01 0.226E+03 -.117E+03 0.165E+01 -.368E+02 0.344E+02 -.189E-02 -.310E-03 -.175E-02 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.129E+03 -.470E+03 0.594E+01 0.142E+02 -.298E+02 0.260E-03 0.606E-03 -.263E-02 0.422E+01 -.189E+03 0.824E+02 -.584E+01 0.226E+03 -.117E+03 0.165E+01 -.368E+02 0.344E+02 -.190E-02 -.378E-03 -.178E-02 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.129E+03 -.470E+03 0.594E+01 0.142E+02 -.298E+02 -.258E-03 -.100E-02 0.602E-03 0.177E+03 0.144E+03 -.250E+03 -.210E+03 -.171E+03 0.246E+03 0.328E+02 0.269E+02 0.491E+01 -.299E-03 0.319E-03 0.128E-02 -.249E+03 -.911E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.357E+02 -.180E+02 0.644E+01 -.192E-02 -.703E-03 -.170E-02 0.177E+03 0.144E+03 -.250E+03 -.210E+03 -.171E+03 0.246E+03 0.328E+02 0.269E+02 0.491E+01 -.301E-03 0.321E-03 0.123E-02 -.249E+03 -.911E+02 0.102E+04 0.285E+03 0.109E+03 -.103E+04 -.357E+02 -.180E+02 0.644E+01 0.766E-04 0.559E-03 -.841E-03 -.229E+02 -.242E+02 0.237E+03 0.158E+02 0.260E+02 -.276E+03 0.714E+01 -.186E+01 0.395E+02 -.165E-02 0.298E-03 0.282E-03 0.282E+02 0.364E+02 0.574E+03 -.215E+02 -.467E+02 -.547E+03 -.676E+01 0.102E+02 -.266E+02 -.170E-02 -.172E-02 -.700E-03 -.229E+02 -.242E+02 0.237E+03 0.158E+02 0.260E+02 -.276E+03 0.714E+01 -.186E+01 0.395E+02 -.170E-02 0.683E-04 0.389E-03 0.282E+02 0.364E+02 0.574E+03 -.215E+02 -.467E+02 -.547E+03 -.676E+01 0.102E+02 -.266E+02 -.901E-03 -.312E-02 -.102E-02 -.291E+02 0.341E+02 0.619E+02 0.664E+02 -.519E+02 -.483E+02 -.372E+02 0.178E+02 -.137E+02 -.217E-02 0.182E-02 -.145E-02 0.521E+02 -.602E+02 0.791E+03 -.789E+02 0.725E+02 -.785E+03 0.268E+02 -.122E+02 -.597E+01 -.368E-03 -.259E-02 0.338E-03 -.291E+02 0.341E+02 0.619E+02 0.664E+02 -.519E+02 -.483E+02 -.372E+02 0.178E+02 -.137E+02 -.218E-02 0.199E-02 -.150E-02 0.521E+02 -.602E+02 0.791E+03 -.789E+02 0.725E+02 -.785E+03 0.268E+02 -.122E+02 -.597E+01 0.329E-03 -.427E-03 0.163E-03 0.423E+02 -.220E+02 0.195E+03 -.623E+02 0.386E+02 -.168E+03 0.201E+02 -.167E+02 -.274E+02 0.259E-02 0.141E-03 0.170E-03 -.500E+02 -.839E+01 0.494E+03 0.347E+02 -.729E+01 -.469E+03 0.153E+02 0.157E+02 -.245E+02 -.537E-03 0.560E-04 -.147E-02 0.423E+02 -.220E+02 0.195E+03 -.623E+02 0.386E+02 -.168E+03 0.201E+02 -.167E+02 -.274E+02 0.261E-02 0.236E-04 -.688E-03 -.500E+02 -.839E+01 0.494E+03 0.347E+02 -.729E+01 -.469E+03 0.153E+02 0.157E+02 -.245E+02 0.805E-04 -.136E-03 -.440E-03 0.425E+01 -.240E+01 -.745E+03 -.211E+02 0.442E+01 0.772E+03 0.169E+02 -.201E+01 -.273E+02 0.976E-03 -.385E-03 0.162E-02 0.123E+02 0.406E+01 -.108E+04 -.286E+02 0.155E+02 0.110E+04 0.163E+02 -.196E+02 -.273E+02 0.997E-03 0.181E-02 -.190E-03 0.425E+01 -.240E+01 -.745E+03 -.211E+02 0.442E+01 0.772E+03 0.169E+02 -.201E+01 -.273E+02 0.975E-03 -.395E-03 0.163E-02 0.123E+02 0.406E+01 -.108E+04 -.286E+02 0.155E+02 0.110E+04 0.163E+02 -.196E+02 -.273E+02 0.996E-03 0.181E-02 -.193E-03 0.871E+01 0.124E+01 -.808E+03 0.533E+01 0.113E+01 0.836E+03 -.140E+02 -.234E+01 -.282E+02 0.351E-02 0.224E-02 -.168E-02 -.311E+02 0.139E+02 -.105E+04 0.677E+02 -.556E+01 0.106E+04 -.366E+02 -.843E+01 -.490E+01 -.176E-03 -.442E-03 -.277E-02 0.871E+01 0.124E+01 -.808E+03 0.533E+01 0.113E+01 0.836E+03 -.140E+02 -.234E+01 -.282E+02 0.351E-02 0.225E-02 -.169E-02 -.311E+02 0.139E+02 -.105E+04 0.677E+02 -.556E+01 0.106E+04 -.366E+02 -.843E+01 -.490E+01 -.176E-03 -.439E-03 -.277E-02 -.112E+02 -.435E+02 -.109E+04 0.235E+02 0.569E+02 0.105E+04 -.123E+02 -.135E+02 0.377E+02 0.350E-02 -.214E-02 -.530E-03 0.756E+01 0.159E+01 -.434E+03 -.745E+01 0.598E+01 0.461E+03 -.101E+00 -.760E+01 -.277E+02 -.345E-03 0.167E-02 -.127E-02 -.112E+02 -.435E+02 -.109E+04 0.235E+02 0.569E+02 0.105E+04 -.123E+02 -.135E+02 0.377E+02 0.350E-02 -.214E-02 -.530E-03 0.756E+01 0.159E+01 -.434E+03 -.745E+01 0.598E+01 0.461E+03 -.101E+00 -.760E+01 -.277E+02 -.345E-03 0.169E-02 -.125E-02 0.126E+02 -.461E+02 -.281E+02 -.149E+02 0.517E+02 0.339E+02 0.236E+01 -.553E+01 -.569E+01 0.324E-04 0.333E-05 -.575E-04 0.366E+01 0.177E+02 0.172E+03 -.182E+01 -.207E+02 -.177E+03 -.184E+01 0.309E+01 0.492E+01 -.699E-04 0.296E-04 -.272E-03 0.126E+02 -.461E+02 -.281E+02 -.149E+02 0.517E+02 0.339E+02 0.236E+01 -.553E+01 -.569E+01 0.295E-04 -.141E-04 -.396E-04 0.366E+01 0.177E+02 0.172E+03 -.182E+01 -.207E+02 -.177E+03 -.184E+01 0.309E+01 0.492E+01 0.298E-03 -.403E-03 -.556E-03 -.441E+02 0.350E+02 -.210E+01 0.493E+02 -.401E+02 0.558E+01 -.529E+01 0.514E+01 -.347E+01 0.183E-04 -.341E-04 -.281E-04 0.372E+02 -.209E+02 0.126E+03 -.421E+02 0.258E+02 -.128E+03 0.484E+01 -.486E+01 0.184E+01 -.158E-03 0.144E-03 -.387E-03 -.441E+02 0.350E+02 -.210E+01 0.493E+02 -.401E+02 0.558E+01 -.529E+01 0.514E+01 -.347E+01 0.113E-04 -.643E-04 -.270E-04 0.372E+02 -.209E+02 0.126E+03 -.421E+02 0.258E+02 -.128E+03 0.484E+01 -.486E+01 0.184E+01 -.703E-04 -.161E-03 -.186E-03 0.590E+02 0.370E+02 0.595E+02 -.653E+02 -.411E+02 -.633E+02 0.629E+01 0.401E+01 0.371E+01 0.971E-04 0.175E-03 -.657E-04 -.382E+02 -.212E+02 0.117E+03 0.446E+02 0.246E+02 -.116E+03 -.644E+01 -.348E+01 -.748E+00 -.133E-03 -.221E-03 -.155E-03 0.590E+02 0.370E+02 0.595E+02 -.653E+02 -.411E+02 -.633E+02 0.629E+01 0.401E+01 0.371E+01 0.925E-04 0.219E-03 -.652E-04 -.382E+02 -.212E+02 0.117E+03 0.446E+02 0.246E+02 -.116E+03 -.644E+01 -.348E+01 -.748E+00 0.898E-04 0.109E-03 -.368E-03 0.277E+02 -.643E+02 0.273E+00 -.302E+02 0.721E+02 0.112E+01 0.250E+01 -.779E+01 -.137E+01 -.329E-04 -.134E-03 -.831E-04 -.134E+02 0.283E+02 0.191E+03 0.143E+02 -.344E+02 -.195E+03 -.967E+00 0.607E+01 0.434E+01 -.138E-03 -.466E-03 -.198E-03 0.277E+02 -.643E+02 0.273E+00 -.302E+02 0.721E+02 0.112E+01 0.250E+01 -.779E+01 -.137E+01 -.363E-04 -.114E-03 -.109E-03 -.134E+02 0.283E+02 0.191E+03 0.143E+02 -.344E+02 -.195E+03 -.967E+00 0.607E+01 0.434E+01 0.670E-04 0.152E-03 -.171E-03 -.671E+02 -.371E+01 0.620E+02 0.747E+02 0.319E+01 -.639E+02 -.758E+01 0.502E+00 0.190E+01 -.788E-04 0.183E-04 -.628E-04 -.262E+01 -.305E+01 0.157E+03 -.220E+00 0.355E+01 -.161E+03 0.284E+01 -.495E+00 0.459E+01 -.339E-03 0.937E-04 -.626E-03 -.671E+02 -.371E+01 0.620E+02 0.747E+02 0.319E+01 -.639E+02 -.758E+01 0.502E+00 0.190E+01 -.994E-04 -.136E-04 -.235E-03 -.262E+01 -.305E+01 0.157E+03 -.220E+00 0.355E+01 -.161E+03 0.284E+01 -.495E+00 0.459E+01 -.912E-05 0.473E-04 -.208E-03 0.309E+02 0.363E+02 0.821E+02 -.334E+02 -.410E+02 -.861E+02 0.254E+01 0.465E+01 0.399E+01 0.618E-04 -.397E-04 -.112E-03 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.445E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 0.273E-04 0.468E-04 -.337E-03 0.309E+02 0.363E+02 0.821E+02 -.334E+02 -.410E+02 -.861E+02 0.254E+01 0.465E+01 0.399E+01 0.864E-04 -.312E-06 -.368E-03 -.609E+02 -.402E+02 0.106E+03 0.677E+02 0.445E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 0.461E-04 0.728E-04 -.217E-03 0.468E+01 -.160E+02 -.444E+02 -.596E+01 0.199E+02 0.390E+02 0.130E+01 -.390E+01 0.530E+01 -.465E-04 0.125E-03 -.582E-04 0.163E+02 0.673E+02 -.154E+03 -.172E+02 -.749E+02 0.152E+03 0.832E+00 0.755E+01 0.186E+01 0.413E-04 0.172E-04 -.117E-03 0.468E+01 -.160E+02 -.444E+02 -.596E+01 0.199E+02 0.390E+02 0.130E+01 -.390E+01 0.530E+01 -.467E-04 0.122E-03 -.553E-04 0.163E+02 0.673E+02 -.154E+03 -.172E+02 -.749E+02 0.152E+03 0.832E+00 0.755E+01 0.186E+01 0.412E-04 0.175E-04 -.118E-03 -.494E+02 0.155E+02 -.969E+02 0.555E+02 -.194E+02 0.952E+02 -.606E+01 0.396E+01 0.166E+01 0.977E-04 -.132E-03 0.350E-04 -.485E+02 -.143E+02 -.140E+03 0.543E+02 0.163E+02 0.136E+03 -.581E+01 -.200E+01 0.370E+01 -.527E-04 -.101E-04 -.436E-04 -.494E+02 0.155E+02 -.969E+02 0.555E+02 -.194E+02 0.952E+02 -.606E+01 0.396E+01 0.166E+01 0.974E-04 -.134E-03 0.357E-04 -.485E+02 -.143E+02 -.140E+03 0.543E+02 0.163E+02 0.136E+03 -.581E+01 -.200E+01 0.370E+01 -.528E-04 -.105E-04 -.446E-04 0.423E+02 0.192E+02 -.112E+03 -.479E+02 -.231E+02 0.111E+03 0.554E+01 0.398E+01 0.145E+01 -.120E-03 -.107E-03 -.195E-03 0.694E+02 -.253E+02 -.219E+03 -.764E+02 0.278E+02 0.223E+03 0.704E+01 -.256E+01 -.371E+01 -.374E-05 -.872E-04 -.241E-03 0.423E+02 0.192E+02 -.112E+03 -.479E+02 -.231E+02 0.111E+03 0.554E+01 0.398E+01 0.145E+01 -.120E-03 -.105E-03 -.195E-03 0.694E+02 -.253E+02 -.219E+03 -.764E+02 0.278E+02 0.223E+03 0.704E+01 -.256E+01 -.371E+01 -.374E-05 -.871E-04 -.241E-03 -.396E+01 -.184E+02 -.500E+02 0.508E+01 0.225E+02 0.444E+02 -.119E+01 -.407E+01 0.555E+01 0.121E-03 0.739E-04 -.732E-05 0.789E+01 0.469E+02 -.128E+03 -.973E+01 -.527E+02 0.124E+03 0.186E+01 0.574E+01 0.403E+01 0.464E-04 0.136E-03 -.126E-03 -.396E+01 -.184E+02 -.500E+02 0.508E+01 0.225E+02 0.444E+02 -.119E+01 -.407E+01 0.555E+01 0.121E-03 0.760E-04 -.980E-05 0.789E+01 0.469E+02 -.128E+03 -.973E+01 -.527E+02 0.124E+03 0.186E+01 0.574E+01 0.403E+01 0.462E-04 0.136E-03 -.126E-03 0.706E+02 -.279E+02 -.224E+03 -.775E+02 0.305E+02 0.228E+03 0.695E+01 -.258E+01 -.390E+01 -.173E-03 0.263E-04 0.583E-04 0.389E+02 0.201E+01 -.311E+01 -.454E+02 -.257E+01 -.166E+01 0.651E+01 0.515E+00 0.471E+01 0.144E-03 0.420E-04 0.562E-04 0.706E+02 -.279E+02 -.224E+03 -.775E+02 0.305E+02 0.228E+03 0.695E+01 -.258E+01 -.390E+01 -.173E-03 0.264E-04 0.584E-04 0.389E+02 0.201E+01 -.311E+01 -.454E+02 -.257E+01 -.166E+01 0.651E+01 0.515E+00 0.471E+01 0.144E-03 0.455E-04 0.629E-04 -.482E+02 0.411E+02 -.237E+03 0.529E+02 -.457E+02 0.242E+03 -.475E+01 0.459E+01 -.512E+01 0.145E-03 -.602E-04 -.221E-03 -.327E+02 0.189E+02 -.125E+02 0.390E+02 -.213E+02 0.870E+01 -.631E+01 0.233E+01 0.374E+01 -.695E-04 0.373E-04 0.144E-04 -.482E+02 0.411E+02 -.237E+03 0.529E+02 -.457E+02 0.242E+03 -.475E+01 0.459E+01 -.512E+01 0.145E-03 -.602E-04 -.221E-03 -.327E+02 0.189E+02 -.125E+02 0.390E+02 -.213E+02 0.870E+01 -.631E+01 0.233E+01 0.374E+01 -.692E-04 0.348E-04 0.775E-05 ----------------------------------------------------------------------------------------------- 0.155E+02 0.504E+02 0.857E+02 -.448E-12 -.412E-12 0.844E-12 -.155E+02 -.504E+02 -.857E+02 0.493E-02 0.262E-02 -.387E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09706 -0.11059 15.10865 -0.026302 0.010221 -0.018520 3.50818 4.83970 15.10865 -0.026302 0.010221 -0.018520 6.87066 9.09736 21.21488 0.010445 0.034684 0.000415 3.26543 4.14706 21.21488 0.010445 0.034684 0.000415 3.13099 8.11873 18.88184 -0.014649 -0.012881 0.020761 3.86611 1.65754 12.58248 -0.062315 -0.057557 0.027925 6.73622 3.16844 18.88184 -0.014649 -0.012881 0.020761 0.26087 6.60783 12.58248 -0.062315 -0.057557 0.027925 0.77010 2.36110 18.71584 0.034538 0.009863 -0.021064 6.42845 7.63864 12.39134 -0.013828 -0.020567 -0.018694 4.37533 7.31139 18.71584 0.034538 0.009863 -0.021064 2.82322 2.68835 12.39134 -0.013828 -0.020567 -0.018694 3.18640 8.76180 20.29374 0.031393 -0.003993 -0.039089 3.86045 0.60589 11.59569 -0.004553 0.010341 0.037025 6.79163 3.81151 20.29374 0.031393 -0.003993 -0.039089 0.25522 5.55619 11.59569 -0.004553 0.010341 0.037025 3.02759 9.17060 17.89921 0.029416 0.085914 -0.067270 3.62790 1.02138 14.00207 -0.013099 -0.005439 -0.069310 6.63283 4.22030 17.89921 0.029416 0.085914 -0.067270 0.02266 5.97167 14.00207 -0.013099 -0.005439 -0.069310 1.96737 7.18691 18.88476 -0.023022 -0.028832 0.014933 5.21207 2.33999 12.69253 0.073820 0.030727 0.005383 5.57260 2.23661 18.88476 -0.023022 -0.028832 0.014933 1.60683 7.29029 12.69253 0.073820 0.030727 0.005383 1.34602 0.78106 16.35541 0.005188 -0.047907 0.049982 5.39878 8.93454 14.32617 -0.042112 -0.013691 -0.000532 4.95126 5.73136 16.35541 0.005188 -0.047907 0.049982 1.79354 3.98424 14.32617 -0.042112 -0.013691 -0.000532 2.15278 4.92844 16.89723 0.055426 0.046287 -0.005016 4.84312 4.79144 13.65102 0.011938 0.010390 0.046702 5.75801 -0.02186 16.89723 0.055426 0.046287 -0.005016 1.23789 9.74174 13.65102 0.011938 0.010390 0.046702 0.54254 7.83541 15.79001 0.083221 0.029686 0.032456 6.62510 1.93099 14.74292 0.007427 -0.013121 0.020065 4.14778 2.88511 15.79001 0.083221 0.029686 0.032456 3.01987 6.88128 14.74292 0.007427 -0.013121 0.020065 1.13136 0.60156 20.58058 0.001444 -0.010187 0.044555 1.26691 7.91963 21.90367 -0.027844 0.030338 0.068866 4.73660 5.55186 20.58058 0.001444 -0.010187 0.044555 4.87214 2.96934 21.90367 -0.027844 0.030338 0.068866 1.64871 5.38323 20.78459 0.019321 0.026091 -0.023976 1.96810 2.72258 22.08643 -0.051084 -0.033944 0.002501 5.25395 0.43293 20.78459 0.019321 0.026091 -0.023976 5.57334 7.67287 22.08643 -0.051084 -0.033944 0.002501 3.40170 5.13697 23.11722 0.010198 -0.051327 -0.004036 3.20172 3.20632 19.46935 0.003281 -0.014957 -0.028623 7.00693 0.18668 23.11722 0.010198 -0.051327 -0.004036 6.80695 8.15662 19.46935 0.003281 -0.014957 -0.028623 1.07611 1.41773 17.04328 -0.011366 -0.005083 0.007022 5.71812 8.41669 13.49017 0.003423 0.005922 0.022193 4.68135 6.36803 17.04328 -0.011366 -0.005083 0.007022 2.11289 3.46639 13.49017 0.003423 0.005922 0.022193 1.97541 0.17216 16.79589 -0.030022 0.048018 -0.014900 4.71940 9.62718 14.05352 -0.005884 -0.003227 -0.002827 5.58064 5.12246 16.79589 -0.030022 0.048018 -0.014900 1.11417 4.67689 14.05352 -0.005884 -0.003227 -0.002827 1.40039 4.47918 16.46449 -0.036979 -0.020469 -0.028814 5.72496 5.24967 13.74990 0.008575 0.005577 0.019072 5.00562 9.42948 16.46449 -0.036979 -0.020469 -0.028814 2.11973 0.29937 13.74990 0.008575 0.005577 0.019072 1.83942 5.84179 17.04839 -0.052316 -0.003759 -0.026088 4.98659 3.98132 13.08900 -0.010410 -0.012039 -0.021075 5.44466 0.89150 17.04839 -0.052316 -0.003759 -0.026088 1.38135 8.93161 13.08900 -0.010410 -0.012039 -0.021075 1.49915 7.76979 15.54418 -0.011365 0.006917 0.035494 6.07359 2.04302 13.85487 -0.010570 -0.011070 -0.018104 5.10439 2.81949 15.54418 -0.011365 0.006917 0.035494 2.46835 6.99331 13.85487 -0.010570 -0.011070 -0.018104 0.17189 7.12001 15.16086 -0.033710 -0.023945 -0.032211 0.23336 2.45266 14.59054 0.011312 0.008455 -0.007831 3.77713 2.16972 15.16086 -0.033710 -0.023945 -0.032211 3.83859 7.40296 14.59054 0.011312 0.008455 -0.007831 0.94173 1.19108 19.77381 0.020814 0.020740 -0.024073 1.16876 6.96668 21.65555 -0.002827 -0.025461 0.056341 4.54696 6.14138 19.77381 0.020814 0.020740 -0.024073 4.77399 2.01638 21.65555 -0.002827 -0.025461 0.056341 1.94360 0.06890 20.34692 0.043895 0.020273 -0.016779 2.07606 8.18894 21.37176 0.016192 -0.000990 -0.007893 5.54884 5.01920 20.34692 0.043895 0.020273 -0.016779 5.68130 3.23864 21.37176 0.016192 -0.000990 -0.007893 0.84800 4.81013 20.55795 0.014747 0.000459 -0.033163 1.14270 3.01479 22.50900 0.008660 -0.010461 -0.015072 4.45323 -0.14016 20.55795 0.014747 0.000459 -0.033163 4.74793 7.96508 22.50900 0.008660 -0.010461 -0.015072 1.81258 5.97073 19.97676 -0.038612 0.002082 0.015302 1.69056 1.93344 21.52899 0.036862 0.005929 0.038857 5.41782 1.02043 19.97676 -0.038612 0.002082 0.015302 5.29579 6.88374 21.52899 0.036862 0.005929 0.038857 2.59955 5.41748 23.59182 0.011135 0.021233 0.036759 2.41102 3.13897 18.88715 0.031783 -0.027403 -0.041686 6.20479 0.46719 23.59182 0.011135 0.021233 0.036759 6.01626 8.08927 18.88715 0.031783 -0.027403 -0.041686 0.32890 -0.34687 23.73652 -0.040765 0.000784 0.013309 0.40584 7.85605 18.98155 -0.020821 -0.012623 -0.029271 3.93413 4.60342 23.73652 -0.040765 0.000784 0.013309 4.01107 2.90576 18.98155 -0.020821 -0.012623 -0.029271 ----------------------------------------------------------------------------------- total drift: -0.003553 0.002494 0.002053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5267859217 eV energy without entropy= -504.5107483049 energy(sigma->0) = -504.51876711 d Force = 0.3326964E-02[ 0.273E-02, 0.392E-02] d Energy = 0.3338404E-02-0.114E-04 d Force =-0.3441738E+01[-0.343E+01,-0.345E+01] d Ewald =-0.3441736E+01-0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003338 1 .order -0.003327 -0.003920 -0.002734 (g-gl).g = 0.220E-01 g.g = 0.213E-01 gl.gl = 0.143E-01 g(Force) = 0.213E-01 g(Stress)= 0.000E+00 ortho = 0.616E-04 gamma = 1.53905 trial = 0.18326 opt step = 0.60559 (harmonic = 0.60559) maximal distance =0.01021400 next E = -504.529925 (d E = -0.00648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3685655E-02 (-0.4068563E+00) number of electron 319.9999997 magnetization augmentation part 24.2809405 magnetization free energy = -0.499307153728E+03 energy without entropy= -0.499290941378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6789603E-02 (-0.7629914E-02) number of electron 319.9999997 magnetization augmentation part 24.2860942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 1.0374 free energy = -0.499313943330E+03 energy without entropy= -0.499298723948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8233462E-04 (-0.1673068E-03) number of electron 319.9999997 magnetization augmentation part 24.2692472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8182 1.1227 0.5137 free energy = -0.499314025665E+03 energy without entropy= -0.499294966373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2304616E-03 (-0.1477260E-03) number of electron 319.9999997 magnetization augmentation part 24.2975107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.9810 0.9859 0.1979 free energy = -0.499314256127E+03 energy without entropy= -0.499302942657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9134407E-03 (-0.7205855E-04) number of electron 319.9999997 magnetization augmentation part 24.2835076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 2.1493 0.9313 0.9313 0.1995 free energy = -0.499313342686E+03 energy without entropy= -0.499297626207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9819063E-04 (-0.1524006E-03) number of electron 319.9999997 magnetization augmentation part 24.2828991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 2.2588 1.0548 1.0548 0.2031 0.2076 free energy = -0.499313440876E+03 energy without entropy= -0.499297576556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8734845E-04 (-0.6613649E-04) number of electron 319.9999997 magnetization augmentation part 24.2823879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 2.3087 1.1288 1.1288 0.6597 0.2013 0.2065 free energy = -0.499313353528E+03 energy without entropy= -0.499297270002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1941953E-06 (-0.1391852E-05) number of electron 319.9999997 magnetization augmentation part 24.2823879 magnetization free energy = -0.499313353722E+03 energy without entropy= -0.499297259681E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5382 2 -41.5382 3 -44.4947 4 -44.4947 5 -99.8719 6 -96.0177 7 -99.8719 8 -96.0181 9 -79.6467 10 -75.7197 11 -79.6467 12 -75.7196 13 -79.8719 14 -75.3226 15 -79.8719 16 -75.3227 17 -79.1777 18 -76.1462 19 -79.1777 20 -76.1462 21 -79.5855 22 -75.9647 23 -79.5855 24 -75.9648 25 -78.3954 26 -77.0322 27 -78.3954 28 -77.0321 29 -78.7183 30 -76.5253 31 -78.7183 32 -76.5253 33 -77.4601 34 -77.4038 35 -77.4601 36 -77.4038 37 -80.5451 38 -80.5256 39 -80.5451 40 -80.5256 41 -80.5061 42 -80.8413 43 -80.5061 44 -80.8413 45 -81.7556 46 -79.8394 47 -81.7556 48 -79.8394 49 -42.3191 50 -39.5720 51 -42.3190 52 -39.5719 53 -42.1162 54 -40.1093 55 -42.1162 56 -40.1093 57 -42.4302 58 -39.7908 59 -42.4302 60 -39.7908 61 -42.5130 62 -39.7327 63 -42.5130 64 -39.7328 65 -41.1652 66 -39.6342 67 -41.1652 68 -39.6342 69 -40.2135 70 -41.1664 71 -40.2135 72 -41.1663 73 -43.3469 74 -44.0697 75 -43.3469 76 -44.0697 77 -43.8529 78 -43.7245 79 -43.8529 80 -43.7245 81 -43.5417 82 -44.9469 83 -43.5417 84 -44.9469 85 -43.4753 86 -43.8240 87 -43.4753 88 -43.8240 89 -45.5878 90 -43.2466 91 -45.5878 92 -43.2466 93 -45.4898 94 -43.0881 95 -45.4898 96 -43.0881 E-fermi : -1.8409 XC(G=0): -4.3145 alpha+bet : -3.1374 Fermi energy: -1.8408745436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3150 2.00000 2 -28.2983 2.00000 3 -26.4283 2.00000 4 -26.4215 2.00000 5 -25.6184 2.00000 6 -25.5791 2.00000 7 -25.3425 2.00000 8 -25.3297 2.00000 9 -25.2332 2.00000 10 -25.0500 2.00000 11 -24.9236 2.00000 12 -24.9149 2.00000 13 -24.4957 2.00000 14 -24.4922 2.00000 15 -24.4344 2.00000 16 -24.4146 2.00000 17 -24.1630 2.00000 18 -24.1382 2.00000 19 -24.1247 2.00000 20 -24.1175 2.00000 21 -23.9682 2.00000 22 -23.8633 2.00000 23 -23.4550 2.00000 24 -23.4418 2.00000 25 -23.1452 2.00000 26 -23.1310 2.00000 27 -22.1843 2.00000 28 -22.1749 2.00000 29 -21.8423 2.00000 30 -21.8394 2.00000 31 -21.5630 2.00000 32 -21.4742 2.00000 33 -21.2198 2.00000 34 -21.1288 2.00000 35 -20.3438 2.00000 36 -20.3044 2.00000 37 -20.2919 2.00000 38 -20.2560 2.00000 39 -20.1099 2.00000 40 -20.0243 2.00000 41 -14.6385 2.00000 42 -14.3050 2.00000 43 -14.2870 2.00000 44 -14.2164 2.00000 45 -13.6513 2.00000 46 -13.4861 2.00000 47 -13.3069 2.00000 48 -13.2471 2.00000 49 -13.1533 2.00000 50 -12.8215 2.00000 51 -12.7749 2.00000 52 -12.6740 2.00000 53 -12.5514 2.00000 54 -12.5276 2.00000 55 -11.8637 2.00000 56 -11.7126 2.00000 57 -11.5921 2.00000 58 -11.4678 2.00000 59 -11.3888 2.00000 60 -11.3413 2.00000 61 -11.2794 2.00000 62 -11.2753 2.00000 63 -11.1822 2.00000 64 -10.9887 2.00000 65 -10.8422 2.00000 66 -10.8392 2.00000 67 -10.6106 2.00000 68 -10.6080 2.00000 69 -10.4807 2.00000 70 -10.3420 2.00000 71 -10.2025 2.00000 72 -10.0829 2.00000 73 -10.0065 2.00000 74 -9.9667 2.00000 75 -9.9149 2.00000 76 -9.8910 2.00000 77 -9.8869 2.00000 78 -9.7378 2.00000 79 -9.6113 2.00000 80 -9.5945 2.00000 81 -9.5699 2.00000 82 -9.4650 2.00000 83 -9.4339 2.00000 84 -9.3694 2.00000 85 -9.1452 2.00000 86 -8.7006 2.00000 87 -8.6527 2.00000 88 -8.5371 2.00000 89 -8.5264 2.00000 90 -8.3883 2.00000 91 -8.3415 2.00000 92 -8.3028 2.00000 93 -8.2381 2.00000 94 -8.2000 2.00000 95 -8.1550 2.00000 96 -8.1397 2.00000 97 -8.0304 2.00000 98 -8.0237 2.00000 99 -7.9051 2.00000 100 -7.8190 2.00000 101 -7.7947 2.00000 102 -7.7386 2.00000 103 -7.7088 2.00000 104 -7.6946 2.00000 105 -7.6548 2.00000 106 -7.6457 2.00000 107 -7.6082 2.00000 108 -7.5584 2.00000 109 -7.5540 2.00000 110 -7.5395 2.00000 111 -7.5142 2.00000 112 -7.4901 2.00000 113 -7.4596 2.00000 114 -7.2702 2.00000 115 -7.0958 2.00000 116 -6.9587 2.00000 117 -6.7973 2.00000 118 -6.7960 2.00000 119 -6.7119 2.00000 120 -6.6912 2.00000 121 -6.6435 2.00000 122 -6.6213 2.00000 123 -6.5097 2.00000 124 -6.4129 2.00000 125 -6.2751 2.00000 126 -6.1219 2.00000 127 -6.0193 2.00000 128 -6.0149 2.00000 129 -5.9128 2.00000 130 -5.9080 2.00000 131 -5.8818 2.00000 132 -5.8090 2.00000 133 -5.5201 2.00000 134 -5.4542 2.00000 135 -5.2648 2.00000 136 -5.2465 2.00000 137 -4.9916 2.00000 138 -4.9377 2.00000 139 -4.8692 2.00000 140 -4.7107 2.00000 141 -4.5572 2.00000 142 -4.4261 2.00000 143 -4.4007 2.00000 144 -4.3176 2.00000 145 -4.2166 2.00000 146 -4.1647 2.00000 147 -3.9402 2.00000 148 -3.9019 2.00000 149 -3.7800 2.00000 150 -3.7723 2.00000 151 -3.6792 2.00000 152 -3.6753 2.00000 153 -3.4591 2.00000 154 -3.4051 2.00000 155 -2.4851 2.00000 156 -2.3995 2.00000 157 -2.2088 2.00000 158 -2.1238 2.00000 159 -1.9171 1.96881 160 -1.8852 1.78969 161 -1.8374 0.92179 162 -0.7174 0.00000 163 -0.0207 0.00000 164 -0.0047 0.00000 165 0.6584 0.00000 166 0.9771 0.00000 167 1.3973 0.00000 168 1.5660 0.00000 169 1.7305 0.00000 170 1.7594 0.00000 171 2.0520 0.00000 172 2.1284 0.00000 173 2.4252 0.00000 174 2.4690 0.00000 175 2.6495 0.00000 176 2.7267 0.00000 177 2.7603 0.00000 178 2.8328 0.00000 179 2.9681 0.00000 180 3.0635 0.00000 181 3.0713 0.00000 182 3.1513 0.00000 183 3.1579 0.00000 184 3.3352 0.00000 185 3.3475 0.00000 186 3.4606 0.00000 187 3.5191 0.00000 188 3.6242 0.00000 189 3.6387 0.00000 190 3.7918 0.00000 191 3.7919 0.00000 192 3.9825 0.00000 193 3.9990 0.00000 194 4.1772 0.00000 195 4.2045 0.00000 196 4.2309 0.00000 197 4.2566 0.00000 198 4.3595 0.00000 199 4.4765 0.00000 200 4.4916 0.00000 201 4.6141 0.00000 202 4.7504 0.00000 203 4.9255 0.00000 204 4.9698 0.00000 205 4.9812 0.00000 206 5.0151 0.00000 207 5.1060 0.00000 208 5.1886 0.00000 209 5.3045 0.00000 210 5.3048 0.00000 211 5.3625 0.00000 212 5.4151 0.00000 213 5.4855 0.00000 214 5.5522 0.00000 215 5.5768 0.00000 216 5.6301 0.00000 217 5.7103 0.00000 218 5.7104 0.00000 219 5.7650 0.00000 220 5.8120 0.00000 221 5.8346 0.00000 222 5.8635 0.00000 223 5.9546 0.00000 224 6.0205 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3087 2.00000 2 -28.3003 2.00000 3 -26.4264 2.00000 4 -26.4230 2.00000 5 -25.6092 2.00000 6 -25.5895 2.00000 7 -25.3433 2.00000 8 -25.3368 2.00000 9 -25.1897 2.00000 10 -25.0945 2.00000 11 -24.9355 2.00000 12 -24.9298 2.00000 13 -24.5471 2.00000 14 -24.5378 2.00000 15 -24.4288 2.00000 16 -24.4188 2.00000 17 -24.1826 2.00000 18 -24.1733 2.00000 19 -24.0495 2.00000 20 -24.0284 2.00000 21 -23.9264 2.00000 22 -23.8622 2.00000 23 -23.4550 2.00000 24 -23.4483 2.00000 25 -23.1404 2.00000 26 -23.1331 2.00000 27 -22.1798 2.00000 28 -22.1747 2.00000 29 -21.8643 2.00000 30 -21.8614 2.00000 31 -21.5230 2.00000 32 -21.4768 2.00000 33 -21.1937 2.00000 34 -21.1514 2.00000 35 -20.3291 2.00000 36 -20.3056 2.00000 37 -20.2952 2.00000 38 -20.2814 2.00000 39 -20.0823 2.00000 40 -20.0396 2.00000 41 -14.6147 2.00000 42 -14.4347 2.00000 43 -14.2981 2.00000 44 -14.2911 2.00000 45 -13.6423 2.00000 46 -13.5466 2.00000 47 -13.3006 2.00000 48 -13.2514 2.00000 49 -12.9994 2.00000 50 -12.9994 2.00000 51 -12.8950 2.00000 52 -12.7528 2.00000 53 -12.4884 2.00000 54 -12.3628 2.00000 55 -11.8292 2.00000 56 -11.7921 2.00000 57 -11.4943 2.00000 58 -11.4537 2.00000 59 -11.3107 2.00000 60 -11.2954 2.00000 61 -11.1888 2.00000 62 -11.1828 2.00000 63 -11.0827 2.00000 64 -10.9668 2.00000 65 -10.8224 2.00000 66 -10.7358 2.00000 67 -10.7114 2.00000 68 -10.6272 2.00000 69 -10.5138 2.00000 70 -10.4198 2.00000 71 -10.1553 2.00000 72 -10.0488 2.00000 73 -9.9663 2.00000 74 -9.9623 2.00000 75 -9.9512 2.00000 76 -9.8768 2.00000 77 -9.7923 2.00000 78 -9.7745 2.00000 79 -9.6926 2.00000 80 -9.6355 2.00000 81 -9.5383 2.00000 82 -9.4495 2.00000 83 -9.4280 2.00000 84 -9.3354 2.00000 85 -9.1073 2.00000 86 -8.8182 2.00000 87 -8.6605 2.00000 88 -8.5576 2.00000 89 -8.5181 2.00000 90 -8.4146 2.00000 91 -8.3495 2.00000 92 -8.3243 2.00000 93 -8.2224 2.00000 94 -8.1912 2.00000 95 -8.0982 2.00000 96 -8.0850 2.00000 97 -7.9985 2.00000 98 -7.9948 2.00000 99 -7.9440 2.00000 100 -7.9136 2.00000 101 -7.8477 2.00000 102 -7.8285 2.00000 103 -7.7759 2.00000 104 -7.7263 2.00000 105 -7.6995 2.00000 106 -7.6262 2.00000 107 -7.6126 2.00000 108 -7.5491 2.00000 109 -7.5399 2.00000 110 -7.5202 2.00000 111 -7.4702 2.00000 112 -7.4684 2.00000 113 -7.4404 2.00000 114 -7.3763 2.00000 115 -7.0194 2.00000 116 -6.9864 2.00000 117 -6.7948 2.00000 118 -6.7842 2.00000 119 -6.6955 2.00000 120 -6.6731 2.00000 121 -6.6665 2.00000 122 -6.6434 2.00000 123 -6.3934 2.00000 124 -6.3868 2.00000 125 -6.2252 2.00000 126 -6.1708 2.00000 127 -6.1369 2.00000 128 -6.0586 2.00000 129 -5.9133 2.00000 130 -5.9101 2.00000 131 -5.8909 2.00000 132 -5.8903 2.00000 133 -5.5517 2.00000 134 -5.4987 2.00000 135 -5.2477 2.00000 136 -5.2307 2.00000 137 -4.9900 2.00000 138 -4.9647 2.00000 139 -4.8662 2.00000 140 -4.7908 2.00000 141 -4.5176 2.00000 142 -4.4628 2.00000 143 -4.3379 2.00000 144 -4.2998 2.00000 145 -4.2284 2.00000 146 -4.2202 2.00000 147 -3.9262 2.00000 148 -3.9198 2.00000 149 -3.7707 2.00000 150 -3.7553 2.00000 151 -3.6961 2.00000 152 -3.6884 2.00000 153 -3.4350 2.00000 154 -3.4065 2.00000 155 -2.4557 2.00000 156 -2.4139 2.00000 157 -2.1838 2.00000 158 -2.1423 2.00000 159 -1.9153 1.96467 160 -1.8993 1.90158 161 -1.4920 0.00000 162 -0.7435 0.00000 163 -0.1303 0.00000 164 0.2432 0.00000 165 0.4613 0.00000 166 0.7700 0.00000 167 1.1718 0.00000 168 1.4830 0.00000 169 1.5492 0.00000 170 1.9307 0.00000 171 2.1295 0.00000 172 2.3133 0.00000 173 2.3815 0.00000 174 2.5579 0.00000 175 2.6149 0.00000 176 2.7077 0.00000 177 2.8325 0.00000 178 2.8535 0.00000 179 3.0772 0.00000 180 3.1093 0.00000 181 3.2047 0.00000 182 3.2640 0.00000 183 3.2948 0.00000 184 3.3578 0.00000 185 3.3707 0.00000 186 3.4048 0.00000 187 3.5189 0.00000 188 3.6768 0.00000 189 3.7843 0.00000 190 3.7852 0.00000 191 3.8439 0.00000 192 3.9042 0.00000 193 4.0166 0.00000 194 4.1091 0.00000 195 4.1475 0.00000 196 4.3112 0.00000 197 4.4501 0.00000 198 4.4853 0.00000 199 4.5050 0.00000 200 4.5899 0.00000 201 4.6526 0.00000 202 4.6834 0.00000 203 4.7815 0.00000 204 4.7943 0.00000 205 4.8337 0.00000 206 5.0031 0.00000 207 5.0433 0.00000 208 5.1598 0.00000 209 5.1644 0.00000 210 5.2571 0.00000 211 5.3845 0.00000 212 5.4187 0.00000 213 5.4448 0.00000 214 5.5038 0.00000 215 5.5762 0.00000 216 5.5926 0.00000 217 5.6768 0.00000 218 5.7346 0.00000 219 5.7902 0.00000 220 5.7936 0.00000 221 5.9060 0.00000 222 5.9309 0.00000 223 6.0082 0.00000 224 6.0639 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3067 2.00000 2 -28.3067 2.00000 3 -26.4249 2.00000 4 -26.4249 2.00000 5 -25.5957 2.00000 6 -25.5957 2.00000 7 -25.3684 2.00000 8 -25.3684 2.00000 9 -25.0915 2.00000 10 -25.0915 2.00000 11 -24.9434 2.00000 12 -24.9434 2.00000 13 -24.4942 2.00000 14 -24.4942 2.00000 15 -24.4247 2.00000 16 -24.4245 2.00000 17 -24.1518 2.00000 18 -24.1518 2.00000 19 -24.1216 2.00000 20 -24.1216 2.00000 21 -23.9096 2.00000 22 -23.9096 2.00000 23 -23.4487 2.00000 24 -23.4487 2.00000 25 -23.1387 2.00000 26 -23.1387 2.00000 27 -22.1799 2.00000 28 -22.1799 2.00000 29 -21.8413 2.00000 30 -21.8413 2.00000 31 -21.5173 2.00000 32 -21.5173 2.00000 33 -21.1782 2.00000 34 -21.1782 2.00000 35 -20.3200 2.00000 36 -20.3198 2.00000 37 -20.2742 2.00000 38 -20.2740 2.00000 39 -20.0678 2.00000 40 -20.0677 2.00000 41 -14.4833 2.00000 42 -14.4833 2.00000 43 -14.2945 2.00000 44 -14.2945 2.00000 45 -13.4060 2.00000 46 -13.4060 2.00000 47 -13.3246 2.00000 48 -13.3246 2.00000 49 -13.0443 2.00000 50 -13.0443 2.00000 51 -12.7503 2.00000 52 -12.7503 2.00000 53 -12.5781 2.00000 54 -12.5781 2.00000 55 -11.6824 2.00000 56 -11.6824 2.00000 57 -11.5356 2.00000 58 -11.5356 2.00000 59 -11.4033 2.00000 60 -11.4033 2.00000 61 -11.2386 2.00000 62 -11.2386 2.00000 63 -11.1056 2.00000 64 -11.1056 2.00000 65 -10.7717 2.00000 66 -10.7716 2.00000 67 -10.6674 2.00000 68 -10.6674 2.00000 69 -10.5526 2.00000 70 -10.5526 2.00000 71 -10.1016 2.00000 72 -10.1016 2.00000 73 -9.9937 2.00000 74 -9.9937 2.00000 75 -9.8653 2.00000 76 -9.8653 2.00000 77 -9.6704 2.00000 78 -9.6704 2.00000 79 -9.6148 2.00000 80 -9.6148 2.00000 81 -9.5868 2.00000 82 -9.5868 2.00000 83 -9.4362 2.00000 84 -9.4361 2.00000 85 -8.9600 2.00000 86 -8.9600 2.00000 87 -8.5849 2.00000 88 -8.5849 2.00000 89 -8.4191 2.00000 90 -8.4191 2.00000 91 -8.3161 2.00000 92 -8.3161 2.00000 93 -8.2611 2.00000 94 -8.2611 2.00000 95 -8.1138 2.00000 96 -8.1137 2.00000 97 -8.0056 2.00000 98 -8.0056 2.00000 99 -7.8709 2.00000 100 -7.8709 2.00000 101 -7.7944 2.00000 102 -7.7944 2.00000 103 -7.6449 2.00000 104 -7.6449 2.00000 105 -7.6204 2.00000 106 -7.6204 2.00000 107 -7.5730 2.00000 108 -7.5730 2.00000 109 -7.5425 2.00000 110 -7.5424 2.00000 111 -7.5346 2.00000 112 -7.5346 2.00000 113 -7.3914 2.00000 114 -7.3914 2.00000 115 -7.0765 2.00000 116 -7.0764 2.00000 117 -6.8535 2.00000 118 -6.8535 2.00000 119 -6.6837 2.00000 120 -6.6837 2.00000 121 -6.6264 2.00000 122 -6.6264 2.00000 123 -6.4285 2.00000 124 -6.4284 2.00000 125 -6.1252 2.00000 126 -6.1252 2.00000 127 -6.0682 2.00000 128 -6.0682 2.00000 129 -5.9146 2.00000 130 -5.9146 2.00000 131 -5.8463 2.00000 132 -5.8463 2.00000 133 -5.4760 2.00000 134 -5.4759 2.00000 135 -5.2646 2.00000 136 -5.2646 2.00000 137 -4.9656 2.00000 138 -4.9656 2.00000 139 -4.7705 2.00000 140 -4.7705 2.00000 141 -4.4839 2.00000 142 -4.4839 2.00000 143 -4.3564 2.00000 144 -4.3564 2.00000 145 -4.2258 2.00000 146 -4.2258 2.00000 147 -3.9211 2.00000 148 -3.9210 2.00000 149 -3.7511 2.00000 150 -3.7510 2.00000 151 -3.7067 2.00000 152 -3.7066 2.00000 153 -3.4264 2.00000 154 -3.4263 2.00000 155 -2.4374 2.00000 156 -2.4374 2.00000 157 -2.1656 2.00000 158 -2.1655 2.00000 159 -1.9044 1.92743 160 -1.9042 1.92664 161 -1.4498 0.00000 162 -1.4498 0.00000 163 0.3427 0.00000 164 0.3427 0.00000 165 0.9834 0.00000 166 0.9834 0.00000 167 1.1787 0.00000 168 1.1787 0.00000 169 1.5981 0.00000 170 1.5981 0.00000 171 1.9202 0.00000 172 1.9202 0.00000 173 2.4043 0.00000 174 2.4043 0.00000 175 2.7804 0.00000 176 2.7804 0.00000 177 2.8992 0.00000 178 2.8992 0.00000 179 3.1367 0.00000 180 3.1367 0.00000 181 3.1644 0.00000 182 3.1644 0.00000 183 3.2588 0.00000 184 3.2588 0.00000 185 3.4110 0.00000 186 3.4110 0.00000 187 3.6206 0.00000 188 3.6206 0.00000 189 3.7222 0.00000 190 3.7222 0.00000 191 3.9362 0.00000 192 3.9362 0.00000 193 4.2270 0.00000 194 4.2270 0.00000 195 4.2493 0.00000 196 4.2494 0.00000 197 4.3430 0.00000 198 4.3431 0.00000 199 4.4593 0.00000 200 4.4593 0.00000 201 4.6717 0.00000 202 4.6718 0.00000 203 4.7921 0.00000 204 4.7921 0.00000 205 4.9248 0.00000 206 4.9249 0.00000 207 5.0152 0.00000 208 5.0152 0.00000 209 5.0648 0.00000 210 5.0648 0.00000 211 5.2923 0.00000 212 5.2924 0.00000 213 5.4738 0.00000 214 5.4739 0.00000 215 5.6212 0.00000 216 5.6213 0.00000 217 5.6658 0.00000 218 5.6658 0.00000 219 5.7427 0.00000 220 5.7427 0.00000 221 5.8621 0.00000 222 5.8622 0.00000 223 5.9070 0.00000 224 5.9071 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3054 2.00000 2 -28.3036 2.00000 3 -26.4253 2.00000 4 -26.4241 2.00000 5 -25.6048 2.00000 6 -25.5836 2.00000 7 -25.3778 2.00000 8 -25.3662 2.00000 9 -25.0904 2.00000 10 -25.0885 2.00000 11 -24.9803 2.00000 12 -24.9287 2.00000 13 -24.5529 2.00000 14 -24.5474 2.00000 15 -24.4242 2.00000 16 -24.4235 2.00000 17 -24.1793 2.00000 18 -24.1747 2.00000 19 -24.0580 2.00000 20 -24.0084 2.00000 21 -23.9307 2.00000 22 -23.8638 2.00000 23 -23.4523 2.00000 24 -23.4508 2.00000 25 -23.1432 2.00000 26 -23.1306 2.00000 27 -22.1789 2.00000 28 -22.1758 2.00000 29 -21.8703 2.00000 30 -21.8587 2.00000 31 -21.5155 2.00000 32 -21.4736 2.00000 33 -21.2067 2.00000 34 -21.1455 2.00000 35 -20.3314 2.00000 36 -20.3089 2.00000 37 -20.2876 2.00000 38 -20.2846 2.00000 39 -20.0804 2.00000 40 -20.0402 2.00000 41 -14.5702 2.00000 42 -14.5142 2.00000 43 -14.3002 2.00000 44 -14.2901 2.00000 45 -13.5560 2.00000 46 -13.4126 2.00000 47 -13.3242 2.00000 48 -13.3040 2.00000 49 -13.0934 2.00000 50 -13.0538 2.00000 51 -12.8745 2.00000 52 -12.7776 2.00000 53 -12.5401 2.00000 54 -12.3629 2.00000 55 -11.7107 2.00000 56 -11.6366 2.00000 57 -11.5267 2.00000 58 -11.5202 2.00000 59 -11.4053 2.00000 60 -11.2575 2.00000 61 -11.2436 2.00000 62 -11.1460 2.00000 63 -11.0172 2.00000 64 -11.0112 2.00000 65 -10.8220 2.00000 66 -10.7624 2.00000 67 -10.7197 2.00000 68 -10.6188 2.00000 69 -10.5475 2.00000 70 -10.4616 2.00000 71 -10.0811 2.00000 72 -10.0260 2.00000 73 -9.9791 2.00000 74 -9.9569 2.00000 75 -9.9239 2.00000 76 -9.8944 2.00000 77 -9.7980 2.00000 78 -9.7170 2.00000 79 -9.6918 2.00000 80 -9.5840 2.00000 81 -9.5656 2.00000 82 -9.5190 2.00000 83 -9.4211 2.00000 84 -9.3370 2.00000 85 -9.0275 2.00000 86 -9.0244 2.00000 87 -8.6714 2.00000 88 -8.5244 2.00000 89 -8.4881 2.00000 90 -8.4398 2.00000 91 -8.3963 2.00000 92 -8.3208 2.00000 93 -8.2102 2.00000 94 -8.1687 2.00000 95 -8.1342 2.00000 96 -8.0619 2.00000 97 -8.0076 2.00000 98 -7.9710 2.00000 99 -7.9540 2.00000 100 -7.9102 2.00000 101 -7.8234 2.00000 102 -7.7810 2.00000 103 -7.6967 2.00000 104 -7.6963 2.00000 105 -7.6639 2.00000 106 -7.6498 2.00000 107 -7.5704 2.00000 108 -7.5658 2.00000 109 -7.5388 2.00000 110 -7.5187 2.00000 111 -7.4768 2.00000 112 -7.4546 2.00000 113 -7.4227 2.00000 114 -7.3979 2.00000 115 -7.1197 2.00000 116 -7.0592 2.00000 117 -6.8839 2.00000 118 -6.8009 2.00000 119 -6.6927 2.00000 120 -6.6614 2.00000 121 -6.6452 2.00000 122 -6.5656 2.00000 123 -6.4456 2.00000 124 -6.2822 2.00000 125 -6.1979 2.00000 126 -6.1831 2.00000 127 -6.1482 2.00000 128 -6.1223 2.00000 129 -5.9285 2.00000 130 -5.9118 2.00000 131 -5.8860 2.00000 132 -5.8799 2.00000 133 -5.5771 2.00000 134 -5.4584 2.00000 135 -5.2315 2.00000 136 -5.2296 2.00000 137 -4.9797 2.00000 138 -4.9676 2.00000 139 -4.8344 2.00000 140 -4.8263 2.00000 141 -4.5106 2.00000 142 -4.4682 2.00000 143 -4.3576 2.00000 144 -4.3040 2.00000 145 -4.2227 2.00000 146 -4.2083 2.00000 147 -3.9322 2.00000 148 -3.9087 2.00000 149 -3.7900 2.00000 150 -3.7432 2.00000 151 -3.7199 2.00000 152 -3.6822 2.00000 153 -3.4217 2.00000 154 -3.4088 2.00000 155 -2.4714 2.00000 156 -2.4090 2.00000 157 -2.1832 2.00000 158 -2.1348 2.00000 159 -1.9076 1.94073 160 -1.9040 1.92584 161 -1.1762 0.00000 162 -1.1479 0.00000 163 -0.1833 0.00000 164 0.0032 0.00000 165 0.7886 0.00000 166 0.9639 0.00000 167 1.2709 0.00000 168 1.6333 0.00000 169 1.7362 0.00000 170 1.8110 0.00000 171 1.9934 0.00000 172 2.0332 0.00000 173 2.4713 0.00000 174 2.5529 0.00000 175 2.5769 0.00000 176 2.7557 0.00000 177 2.7995 0.00000 178 2.8481 0.00000 179 2.9735 0.00000 180 3.0261 0.00000 181 3.1982 0.00000 182 3.2353 0.00000 183 3.3020 0.00000 184 3.3298 0.00000 185 3.3727 0.00000 186 3.3840 0.00000 187 3.5537 0.00000 188 3.6108 0.00000 189 3.6621 0.00000 190 3.7463 0.00000 191 3.8580 0.00000 192 3.8869 0.00000 193 4.0283 0.00000 194 4.1663 0.00000 195 4.2689 0.00000 196 4.3227 0.00000 197 4.4083 0.00000 198 4.4924 0.00000 199 4.5121 0.00000 200 4.5157 0.00000 201 4.7127 0.00000 202 4.7891 0.00000 203 4.8052 0.00000 204 4.9081 0.00000 205 4.9454 0.00000 206 5.0181 0.00000 207 5.0410 0.00000 208 5.0861 0.00000 209 5.2446 0.00000 210 5.2525 0.00000 211 5.3142 0.00000 212 5.4189 0.00000 213 5.4685 0.00000 214 5.4871 0.00000 215 5.5469 0.00000 216 5.5822 0.00000 217 5.6687 0.00000 218 5.6754 0.00000 219 5.7237 0.00000 220 5.7898 0.00000 221 5.7910 0.00000 222 5.9112 0.00000 223 5.9324 0.00000 224 5.9648 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 0.000 0.007 -0.004 9.683 30.958 0.000 0.012 -0.007 0.000 0.026 -0.015 -0.000 0.000 6.917 0.001 -0.000 10.350 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 0.000 0.000 10.350 0.001 -0.001 14.569 0.001 -0.002 0.007 0.026 0.001 10.352 0.001 0.001 14.571 0.002 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.002 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 -0.003 -0.043 0.025 -0.000 0.005 -0.004 0.009 0.008 -0.010 -0.014 0.016 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.002 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.002 0.020 -0.011 0.025 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.002 -0.002 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.014 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289278 Edisp (eV): -5.21656 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78542.93802 78651.65453-85188.81497 -281.28961 572.71508 100.14749 Hartree 83331.46956 83569.18078-77617.78816 -109.00909 261.93778 77.78809 E(xc) -1469.89453 -1470.57812 -1472.75416 -0.97544 1.61493 0.14640 Local ************************158471.70710 347.23900 -756.25720 -178.84112 n-local -843.90751 -838.16727 -852.02417 -2.06200 2.66731 1.01757 augment 205.98443 211.84860 218.02344 2.73346 -5.20620 0.16877 Kinetic 6052.62445 6123.50419 6231.74793 43.08269 -77.42397 0.25196 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70625 -6.75772 -5.76351 0.03209 0.16543 -0.03563 ------------------------------------------------------------------------------------- Total 3.30875 -2.99955 -2.92786 -0.24889 0.21317 0.64353 in kB 2.85612 -2.58922 -2.52733 -0.21485 0.18401 0.55550 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.414E+01 -.297E+01 0.147E+03 -.331E+01 0.293E+01 -.148E+03 -.904E+00 0.640E-01 0.148E+01 0.216E-04 0.865E-04 -.358E-02 0.414E+01 -.297E+01 0.147E+03 -.331E+01 0.293E+01 -.148E+03 -.904E+00 0.640E-01 0.148E+01 0.159E-03 -.684E-03 -.368E-02 0.348E+01 -.216E+01 -.281E+03 -.363E+01 0.157E+01 0.280E+03 0.190E+00 0.648E+00 0.131E+01 0.332E-03 -.206E-03 -.231E-02 0.348E+01 -.216E+01 -.281E+03 -.363E+01 0.157E+01 0.280E+03 0.190E+00 0.648E+00 0.131E+01 0.333E-03 -.220E-03 -.231E-02 -.517E+01 -.129E+02 -.286E+03 0.436E+01 0.146E+02 0.280E+03 0.710E+00 -.150E+01 0.536E+01 -.130E-02 -.123E-02 -.558E-02 0.494E+01 0.980E+01 0.990E+03 -.642E+01 -.120E+02 -.996E+03 0.149E+01 0.214E+01 0.624E+01 0.679E-04 0.328E-02 -.141E-01 -.517E+01 -.129E+02 -.286E+03 0.436E+01 0.146E+02 0.280E+03 0.710E+00 -.150E+01 0.536E+01 -.132E-02 -.135E-02 -.571E-02 0.494E+01 0.980E+01 0.990E+03 -.642E+01 -.120E+02 -.996E+03 0.149E+01 0.214E+01 0.624E+01 -.245E-03 0.298E-02 -.920E-02 -.188E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.358E+02 0.213E+02 0.873E+01 0.129E-02 0.244E-02 -.660E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.313E+02 -.300E+02 0.143E+02 0.126E-02 -.216E-02 -.697E-02 -.188E+03 0.109E+03 -.197E+03 0.223E+03 -.130E+03 0.188E+03 -.358E+02 0.213E+02 0.873E+01 0.127E-02 0.246E-02 -.642E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.313E+02 -.300E+02 0.143E+02 0.508E-02 -.745E-02 -.714E-02 -.331E+02 -.102E+03 -.826E+03 0.365E+02 0.115E+03 0.858E+03 -.337E+01 -.131E+02 -.320E+02 -.277E-02 0.409E-02 -.733E-02 -.589E+00 0.218E+03 0.127E+04 0.538E+00 -.256E+03 -.131E+04 0.419E-01 0.384E+02 0.375E+02 0.950E-03 0.253E-02 0.461E-03 -.331E+02 -.102E+03 -.826E+03 0.365E+02 0.115E+03 0.858E+03 -.337E+01 -.131E+02 -.320E+02 -.277E-02 0.403E-02 -.736E-02 -.589E+00 0.218E+03 0.127E+04 0.538E+00 -.256E+03 -.131E+04 0.419E-01 0.384E+02 0.375E+02 0.889E-03 -.406E-02 -.270E-02 0.450E+01 -.188E+03 0.825E+02 -.627E+01 0.225E+03 -.117E+03 0.185E+01 -.365E+02 0.344E+02 -.537E-02 -.737E-03 -.122E-01 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.129E+03 -.470E+03 0.591E+01 0.141E+02 -.298E+02 0.113E-02 0.235E-02 -.147E-01 0.450E+01 -.188E+03 0.825E+02 -.627E+01 0.225E+03 -.117E+03 0.185E+01 -.365E+02 0.344E+02 -.543E-02 -.107E-02 -.123E-01 0.567E+02 0.115E+03 0.500E+03 -.626E+02 -.129E+03 -.470E+03 0.591E+01 0.141E+02 -.298E+02 0.778E-04 -.121E-02 -.818E-02 0.177E+03 0.144E+03 -.251E+03 -.210E+03 -.171E+03 0.246E+03 0.328E+02 0.268E+02 0.495E+01 -.717E-03 0.876E-03 -.302E-02 -.249E+03 -.910E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.180E+02 0.649E+01 -.647E-02 -.287E-02 -.770E-02 0.177E+03 0.144E+03 -.251E+03 -.210E+03 -.171E+03 0.246E+03 0.328E+02 0.268E+02 0.495E+01 -.748E-03 0.863E-03 -.321E-02 -.249E+03 -.910E+02 0.102E+04 0.284E+03 0.109E+03 -.103E+04 -.356E+02 -.180E+02 0.649E+01 -.188E-02 0.282E-03 -.608E-02 -.225E+02 -.245E+02 0.236E+03 0.151E+02 0.264E+02 -.275E+03 0.739E+01 -.186E+01 0.395E+02 -.460E-02 0.955E-03 -.626E-02 0.281E+02 0.365E+02 0.574E+03 -.215E+02 -.467E+02 -.547E+03 -.663E+01 0.102E+02 -.267E+02 -.432E-02 -.521E-02 -.898E-02 -.225E+02 -.245E+02 0.236E+03 0.151E+02 0.264E+02 -.275E+03 0.739E+01 -.186E+01 0.395E+02 -.483E-02 0.213E-03 -.583E-02 0.281E+02 0.365E+02 0.574E+03 -.215E+02 -.467E+02 -.547E+03 -.663E+01 0.102E+02 -.267E+02 -.225E-02 -.869E-02 -.980E-02 -.292E+02 0.340E+02 0.622E+02 0.665E+02 -.516E+02 -.486E+02 -.373E+02 0.176E+02 -.137E+02 -.624E-02 0.529E-02 -.114E-01 0.521E+02 -.603E+02 0.791E+03 -.788E+02 0.725E+02 -.785E+03 0.268E+02 -.122E+02 -.606E+01 -.706E-03 -.777E-02 -.500E-02 -.292E+02 0.340E+02 0.622E+02 0.665E+02 -.516E+02 -.486E+02 -.373E+02 0.176E+02 -.137E+02 -.647E-02 0.603E-02 -.116E-01 0.521E+02 -.603E+02 0.791E+03 -.788E+02 0.725E+02 -.785E+03 0.268E+02 -.122E+02 -.606E+01 0.103E-02 -.256E-02 -.520E-02 0.430E+02 -.219E+02 0.195E+03 -.633E+02 0.385E+02 -.168E+03 0.203E+02 -.166E+02 -.273E+02 0.745E-02 0.529E-03 -.733E-02 -.499E+02 -.806E+01 0.494E+03 0.346E+02 -.767E+01 -.470E+03 0.153E+02 0.157E+02 -.244E+02 -.197E-02 0.223E-03 -.111E-01 0.430E+02 -.219E+02 0.195E+03 -.633E+02 0.385E+02 -.168E+03 0.203E+02 -.166E+02 -.273E+02 0.725E-02 -.141E-03 -.944E-02 -.499E+02 -.806E+01 0.494E+03 0.346E+02 -.767E+01 -.470E+03 0.153E+02 0.157E+02 -.244E+02 -.548E-03 -.195E-03 -.867E-02 0.416E+01 -.284E+01 -.746E+03 -.210E+02 0.498E+01 0.773E+03 0.168E+02 -.211E+01 -.274E+02 0.284E-02 -.101E-02 -.643E-03 0.124E+02 0.440E+01 -.108E+04 -.287E+02 0.153E+02 0.110E+04 0.163E+02 -.198E+02 -.272E+02 0.270E-02 0.588E-02 -.551E-02 0.416E+01 -.284E+01 -.746E+03 -.210E+02 0.498E+01 0.773E+03 0.168E+02 -.211E+01 -.274E+02 0.284E-02 -.106E-02 -.605E-03 0.124E+02 0.440E+01 -.108E+04 -.287E+02 0.153E+02 0.110E+04 0.163E+02 -.198E+02 -.272E+02 0.270E-02 0.587E-02 -.553E-02 0.910E+01 0.152E+01 -.808E+03 0.497E+01 0.100E+01 0.836E+03 -.141E+02 -.250E+01 -.282E+02 0.101E-01 0.618E-02 -.108E-01 -.312E+02 0.134E+02 -.105E+04 0.677E+02 -.494E+01 0.106E+04 -.365E+02 -.845E+01 -.492E+01 -.430E-03 -.178E-02 -.122E-01 0.910E+01 0.152E+01 -.808E+03 0.497E+01 0.100E+01 0.836E+03 -.141E+02 -.250E+01 -.282E+02 0.101E-01 0.623E-02 -.109E-01 -.312E+02 0.134E+02 -.105E+04 0.677E+02 -.494E+01 0.106E+04 -.365E+02 -.845E+01 -.492E+01 -.431E-03 -.177E-02 -.122E-01 -.112E+02 -.434E+02 -.109E+04 0.237E+02 0.568E+02 0.105E+04 -.126E+02 -.135E+02 0.377E+02 0.113E-01 -.591E-02 -.489E-02 0.723E+01 0.149E+01 -.433E+03 -.694E+01 0.625E+01 0.460E+03 -.264E+00 -.779E+01 -.276E+02 -.108E-02 0.485E-02 -.102E-01 -.112E+02 -.434E+02 -.109E+04 0.237E+02 0.568E+02 0.105E+04 -.126E+02 -.135E+02 0.377E+02 0.113E-01 -.590E-02 -.489E-02 0.723E+01 0.149E+01 -.433E+03 -.694E+01 0.625E+01 0.460E+03 -.264E+00 -.779E+01 -.276E+02 -.109E-02 0.494E-02 -.101E-01 0.123E+02 -.460E+02 -.281E+02 -.146E+02 0.515E+02 0.337E+02 0.232E+01 -.550E+01 -.567E+01 0.749E-04 0.141E-04 -.131E-02 0.349E+01 0.176E+02 0.172E+03 -.165E+01 -.207E+02 -.177E+03 -.185E+01 0.308E+01 0.494E+01 0.226E-03 -.269E-03 -.206E-02 0.123E+02 -.460E+02 -.281E+02 -.146E+02 0.515E+02 0.337E+02 0.232E+01 -.550E+01 -.567E+01 0.589E-04 -.372E-04 -.124E-02 0.349E+01 0.176E+02 0.172E+03 -.165E+01 -.207E+02 -.177E+03 -.185E+01 0.308E+01 0.494E+01 0.979E-03 -.120E-02 -.257E-02 -.443E+02 0.350E+02 -.214E+01 0.497E+02 -.401E+02 0.566E+01 -.533E+01 0.516E+01 -.348E+01 0.562E-04 -.804E-04 -.124E-02 0.369E+02 -.207E+02 0.126E+03 -.417E+02 0.255E+02 -.128E+03 0.479E+01 -.482E+01 0.183E+01 -.422E-03 0.445E-03 -.215E-02 -.443E+02 0.350E+02 -.214E+01 0.497E+02 -.401E+02 0.566E+01 -.533E+01 0.516E+01 -.348E+01 0.224E-04 -.195E-03 -.121E-02 0.369E+02 -.207E+02 0.126E+03 -.417E+02 0.255E+02 -.128E+03 0.479E+01 -.482E+01 0.183E+01 -.190E-03 -.312E-03 -.175E-02 0.587E+02 0.375E+02 0.593E+02 -.649E+02 -.416E+02 -.629E+02 0.625E+01 0.406E+01 0.368E+01 0.122E-03 0.404E-03 -.146E-02 -.382E+02 -.212E+02 0.117E+03 0.446E+02 0.247E+02 -.116E+03 -.644E+01 -.348E+01 -.722E+00 -.144E-03 -.484E-03 -.157E-02 0.587E+02 0.375E+02 0.593E+02 -.649E+02 -.416E+02 -.629E+02 0.625E+01 0.406E+01 0.368E+01 0.854E-04 0.562E-03 -.147E-02 -.382E+02 -.212E+02 0.117E+03 0.446E+02 0.247E+02 -.116E+03 -.644E+01 -.348E+01 -.722E+00 0.363E-03 0.297E-03 -.199E-02 0.281E+02 -.644E+02 0.628E+00 -.307E+02 0.722E+02 0.731E+00 0.255E+01 -.781E+01 -.134E+01 -.131E-03 -.245E-03 -.140E-02 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.343E+02 -.195E+03 -.963E+00 0.606E+01 0.433E+01 -.355E-03 -.162E-02 -.132E-02 0.281E+02 -.644E+02 0.628E+00 -.307E+02 0.722E+02 0.731E+00 0.255E+01 -.781E+01 -.134E+01 -.158E-03 -.168E-03 -.149E-02 -.133E+02 0.282E+02 0.191E+03 0.143E+02 -.343E+02 -.195E+03 -.963E+00 0.606E+01 0.433E+01 0.101E-03 -.270E-03 -.126E-02 -.674E+02 -.379E+01 0.616E+02 0.751E+02 0.328E+01 -.635E+02 -.764E+01 0.489E+00 0.188E+01 -.174E-03 0.465E-04 -.150E-02 -.274E+01 -.319E+01 0.157E+03 -.781E-01 0.368E+01 -.161E+03 0.282E+01 -.506E+00 0.456E+01 -.121E-02 0.310E-03 -.290E-02 -.674E+02 -.379E+01 0.616E+02 0.751E+02 0.328E+01 -.635E+02 -.764E+01 0.489E+00 0.188E+01 -.244E-03 -.817E-04 -.190E-02 -.274E+01 -.319E+01 0.157E+03 -.781E-01 0.368E+01 -.161E+03 0.282E+01 -.506E+00 0.456E+01 -.549E-03 0.252E-03 -.211E-02 0.308E+02 0.360E+02 0.821E+02 -.334E+02 -.407E+02 -.861E+02 0.253E+01 0.463E+01 0.397E+01 0.196E-03 -.111E-03 -.177E-02 -.609E+02 -.401E+02 0.106E+03 0.676E+02 0.444E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 0.405E-04 0.129E-03 -.201E-02 0.308E+02 0.360E+02 0.821E+02 -.334E+02 -.407E+02 -.861E+02 0.253E+01 0.463E+01 0.397E+01 0.240E-03 -.800E-04 -.236E-02 -.609E+02 -.401E+02 0.106E+03 0.676E+02 0.444E+02 -.107E+03 -.676E+01 -.429E+01 0.119E+01 0.987E-04 0.236E-03 -.174E-02 0.477E+01 -.158E+02 -.440E+02 -.603E+01 0.197E+02 0.387E+02 0.131E+01 -.386E+01 0.532E+01 -.831E-04 0.264E-03 -.108E-02 0.163E+02 0.673E+02 -.155E+03 -.171E+02 -.748E+02 0.153E+03 0.819E+00 0.753E+01 0.182E+01 0.714E-04 -.367E-04 -.115E-02 0.477E+01 -.158E+02 -.440E+02 -.603E+01 0.197E+02 0.387E+02 0.131E+01 -.386E+01 0.532E+01 -.842E-04 0.254E-03 -.106E-02 0.163E+02 0.673E+02 -.155E+03 -.171E+02 -.748E+02 0.153E+03 0.819E+00 0.753E+01 0.182E+01 0.708E-04 -.360E-04 -.116E-02 -.493E+02 0.154E+02 -.970E+02 0.554E+02 -.194E+02 0.953E+02 -.605E+01 0.396E+01 0.166E+01 0.118E-03 -.234E-03 -.796E-03 -.484E+02 -.140E+02 -.139E+03 0.543E+02 0.160E+02 0.136E+03 -.580E+01 -.198E+01 0.372E+01 -.103E-03 0.778E-04 -.983E-03 -.493E+02 0.154E+02 -.970E+02 0.554E+02 -.194E+02 0.953E+02 -.605E+01 0.396E+01 0.166E+01 0.116E-03 -.246E-03 -.792E-03 -.484E+02 -.140E+02 -.139E+03 0.543E+02 0.160E+02 0.136E+03 -.580E+01 -.198E+01 0.372E+01 -.104E-03 0.741E-04 -.988E-03 0.426E+02 0.193E+02 -.112E+03 -.482E+02 -.233E+02 0.111E+03 0.556E+01 0.399E+01 0.146E+01 -.312E-03 -.273E-03 -.150E-02 0.694E+02 -.253E+02 -.219E+03 -.765E+02 0.279E+02 0.223E+03 0.705E+01 -.256E+01 -.372E+01 -.254E-03 -.195E-03 -.102E-02 0.426E+02 0.193E+02 -.112E+03 -.482E+02 -.233E+02 0.111E+03 0.556E+01 0.399E+01 0.146E+01 -.313E-03 -.262E-03 -.151E-02 0.694E+02 -.253E+02 -.219E+03 -.765E+02 0.279E+02 0.223E+03 0.705E+01 -.256E+01 -.372E+01 -.254E-03 -.193E-03 -.102E-02 -.396E+01 -.180E+02 -.501E+02 0.508E+01 0.221E+02 0.446E+02 -.118E+01 -.404E+01 0.553E+01 0.357E-03 0.149E-03 -.101E-02 0.754E+01 0.469E+02 -.128E+03 -.938E+01 -.527E+02 0.124E+03 0.183E+01 0.577E+01 0.404E+01 0.629E-04 0.117E-03 -.125E-02 -.396E+01 -.180E+02 -.501E+02 0.508E+01 0.221E+02 0.446E+02 -.118E+01 -.404E+01 0.553E+01 0.355E-03 0.160E-03 -.102E-02 0.754E+01 0.469E+02 -.128E+03 -.938E+01 -.527E+02 0.124E+03 0.183E+01 0.577E+01 0.404E+01 0.623E-04 0.116E-03 -.124E-02 0.703E+02 -.286E+02 -.224E+03 -.771E+02 0.313E+02 0.228E+03 0.690E+01 -.265E+01 -.387E+01 -.740E-03 0.203E-03 0.238E-03 0.389E+02 0.193E+01 -.331E+01 -.454E+02 -.250E+01 -.143E+01 0.651E+01 0.512E+00 0.468E+01 0.266E-03 0.955E-04 -.101E-02 0.703E+02 -.286E+02 -.224E+03 -.771E+02 0.313E+02 0.228E+03 0.690E+01 -.265E+01 -.387E+01 -.740E-03 0.204E-03 0.238E-03 0.389E+02 0.193E+01 -.331E+01 -.454E+02 -.250E+01 -.143E+01 0.651E+01 0.512E+00 0.468E+01 0.262E-03 0.114E-03 -.984E-03 -.474E+02 0.418E+02 -.237E+03 0.521E+02 -.465E+02 0.243E+03 -.468E+01 0.467E+01 -.515E+01 0.694E-03 -.332E-03 -.452E-03 -.324E+02 0.193E+02 -.123E+02 0.386E+02 -.217E+02 0.857E+01 -.627E+01 0.236E+01 0.374E+01 -.106E-03 0.104E-03 -.111E-02 -.474E+02 0.418E+02 -.237E+03 0.521E+02 -.465E+02 0.243E+03 -.468E+01 0.467E+01 -.515E+01 0.694E-03 -.333E-03 -.452E-03 -.324E+02 0.193E+02 -.123E+02 0.386E+02 -.217E+02 0.857E+01 -.627E+01 0.236E+01 0.374E+01 -.107E-03 0.903E-04 -.114E-02 ----------------------------------------------------------------------------------------------- 0.155E+02 0.516E+02 0.862E+02 -.554E-12 0.654E-12 -.161E-11 -.155E+02 -.516E+02 -.858E+02 0.175E-01 0.560E-02 -.411E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09712 -0.11190 15.10822 -0.049542 0.021652 -0.000900 3.50811 4.83840 15.10822 -0.049542 0.021652 -0.000900 6.86971 9.09550 21.21396 0.036011 0.043688 0.011237 3.26447 4.14521 21.21396 0.036011 0.043688 0.011237 3.13160 8.11846 18.88353 -0.085576 0.155467 -0.143392 3.86488 1.65588 12.58279 0.005639 -0.078017 -0.011025 6.73683 3.16816 18.88353 -0.085576 0.155467 -0.143392 0.25965 6.60617 12.58279 0.005639 -0.078017 -0.011025 0.77077 2.36276 18.71624 0.049214 -0.011038 -0.002629 6.42891 7.63683 12.39024 -0.052415 -0.000313 -0.012527 4.37600 7.31306 18.71624 0.049214 -0.011038 -0.002629 2.82367 2.68653 12.39024 -0.052415 -0.000313 -0.012527 3.18615 8.76654 20.29246 0.054409 -0.021515 -0.026992 3.86123 0.60405 11.59501 -0.011940 0.031537 0.079295 6.79138 3.81625 20.29246 0.054409 -0.021515 -0.026992 0.25600 5.55435 11.59501 -0.011940 0.031537 0.079295 3.02342 9.16907 17.89561 0.064914 -0.024877 0.048817 3.62786 1.02055 14.00317 -0.020366 -0.010106 -0.080819 6.62865 4.21878 17.89561 0.064914 -0.024877 0.048817 0.02263 5.97085 14.00317 -0.020366 -0.010106 -0.080819 1.96743 7.18752 18.88751 -0.014951 -0.055637 0.029392 5.21116 2.33924 12.69275 0.069449 0.025028 0.011475 5.57266 2.23723 18.88751 -0.014951 -0.055637 0.029392 1.60592 7.28954 12.69275 0.069449 0.025028 0.011475 1.34237 0.78120 16.35732 -0.050857 0.046367 0.075263 5.39600 8.93079 14.32764 -0.074831 0.036577 -0.037005 4.94761 5.73149 16.35732 -0.050857 0.046367 0.075263 1.79077 3.98049 14.32764 -0.074831 0.036577 -0.037005 2.14837 4.93203 16.89353 0.040285 -0.012440 -0.017595 4.84334 4.78941 13.65422 0.031224 0.000413 0.019533 5.75361 -0.01826 16.89353 0.040285 -0.012440 -0.017595 1.23810 9.73971 13.65422 0.031224 0.000413 0.019533 0.54489 7.83510 15.79071 -0.008769 0.014539 0.040735 6.62503 1.93018 14.74363 -0.007585 -0.002230 -0.016487 4.15013 2.88480 15.79071 -0.008769 0.014539 0.040735 3.01980 6.88048 14.74363 -0.007585 -0.002230 -0.016487 1.13307 0.60224 20.58488 -0.019331 0.019126 -0.017210 1.26864 7.92218 21.90414 -0.027897 -0.037438 0.054282 4.73830 5.55253 20.58488 -0.019331 0.019126 -0.017210 4.87388 2.97188 21.90414 -0.027897 -0.037438 0.054282 1.65475 5.38620 20.78365 0.004579 0.015679 -0.027715 1.96644 2.72300 22.08362 0.005249 0.005567 0.016756 5.25999 0.43590 20.78365 0.004579 0.015679 -0.027715 5.57167 7.67330 22.08362 0.005249 0.005567 0.016756 3.40719 5.13438 23.11828 -0.069845 -0.016011 0.006157 3.20154 3.20963 19.46639 0.021687 -0.031349 -0.061313 7.01242 0.18409 23.11828 -0.069845 -0.016011 0.006157 6.80677 8.15992 19.46639 0.021687 -0.031349 -0.061313 1.07484 1.41949 17.04680 0.000855 -0.052931 -0.051686 5.71608 8.41617 13.49035 -0.001730 0.001500 0.030000 4.68008 6.36978 17.04680 0.000855 -0.052931 -0.051686 2.11084 3.46588 13.49035 -0.001730 0.001500 0.030000 1.97262 0.17433 16.79595 0.016599 -0.001580 0.015256 4.71646 9.62604 14.05405 0.040786 -0.046981 0.022618 5.57785 5.12463 16.79595 0.016599 -0.001580 0.015256 1.11123 4.67575 14.05405 0.040786 -0.046981 0.022618 1.39768 4.47592 16.46336 -0.010026 -0.001087 -0.014421 5.72524 5.24832 13.74966 0.001177 0.006407 0.028953 5.00292 9.42621 16.46336 -0.010026 -0.001087 -0.014421 2.12001 0.29803 13.74966 0.001177 0.006407 0.028953 1.83025 5.84364 17.04005 -0.061841 0.031102 -0.025446 4.98646 3.97866 13.09232 -0.014481 -0.008053 -0.019482 5.43548 0.89334 17.04005 -0.061841 0.031102 -0.025446 1.38122 8.92896 13.09232 -0.014481 -0.008053 -0.019482 1.50131 7.77134 15.55016 0.042665 -0.006865 0.004872 6.07300 2.04487 13.85476 -0.005251 -0.026014 0.007536 5.10654 2.82105 15.55016 0.042665 -0.006865 0.004872 2.46776 6.99516 13.85476 -0.005251 -0.026014 0.007536 0.17405 7.11963 15.15981 -0.004656 -0.002128 -0.011230 0.23307 2.45205 14.59073 0.017416 0.007307 -0.001399 3.77929 2.16934 15.15981 -0.004656 -0.002128 -0.011230 3.83830 7.40235 14.59073 0.017416 0.007307 -0.001399 0.94237 1.18755 19.77429 0.029408 0.003832 0.018535 1.17151 6.96671 21.66089 -0.000339 0.021199 0.058746 4.54760 6.13785 19.77429 0.029408 0.003832 0.018535 4.77675 2.01641 21.66089 -0.000339 0.021199 0.058746 1.94475 0.06905 20.35073 0.052899 0.011834 -0.018655 2.07726 8.18828 21.36958 0.010474 0.012108 0.000497 5.54998 5.01935 20.35073 0.052899 0.011834 -0.018655 5.68250 3.23798 21.36958 0.010474 0.012108 0.000497 0.85410 4.81407 20.55633 0.008597 0.003848 -0.029011 1.14145 3.01468 22.50596 -0.016375 -0.010440 -0.008544 4.45934 -0.13622 20.55633 0.008597 0.003848 -0.029011 4.74669 7.96497 22.50596 -0.016375 -0.010440 -0.008544 1.81935 5.97328 19.97467 -0.044761 0.007422 0.026461 1.69307 1.93362 21.52632 0.007014 -0.028820 0.025271 5.42459 1.02299 19.97467 -0.044761 0.007422 0.026461 5.29831 6.88392 21.52632 0.007014 -0.028820 0.025271 2.60614 5.42460 23.59133 0.054130 0.005514 0.006421 2.40858 3.14237 18.88647 0.052285 -0.030002 -0.032855 6.21138 0.47431 23.59133 0.054130 0.005514 0.006421 6.01382 8.09267 18.88647 0.052285 -0.030002 -0.032855 0.32403 -0.35655 23.73898 -0.011583 -0.020626 0.033868 0.40424 7.85405 18.97747 -0.052017 0.008783 -0.003637 3.92926 4.59374 23.73898 -0.011583 -0.020626 0.033868 4.00948 2.90375 18.97747 -0.052017 0.008783 -0.003637 ----------------------------------------------------------------------------------- total drift: -0.006943 0.001759 0.003787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5299108241 eV energy without entropy= -504.5138167832 energy(sigma->0) = -504.52186380 d Force = 0.3100513E-02[-0.994E-04, 0.630E-02] d Energy = 0.3124902E-02-0.244E-04 d Force =-0.7843149E+01[-0.778E+01,-0.790E+01] d Ewald =-0.7843124E+01-0.254E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1384874E-02 (-0.1357985E+00) number of electron 319.9999998 magnetization augmentation part 24.2837738 magnetization free energy = -0.499314738403E+03 energy without entropy= -0.499299240817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2615755E-02 (-0.2690553E-02) number of electron 319.9999998 magnetization augmentation part 24.2751016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.499317354157E+03 energy without entropy= -0.499299703418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1723908E-02 (-0.1704835E-03) number of electron 319.9999998 magnetization augmentation part 24.3035772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.1963 0.2456 free energy = -0.499319078065E+03 energy without entropy= -0.499310364190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2075738E-02 (-0.9837720E-04) number of electron 319.9999998 magnetization augmentation part 24.2804176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.9217 0.9896 0.2233 free energy = -0.499317002327E+03 energy without entropy= -0.499300662977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1601480E-03 (-0.1945065E-03) number of electron 319.9999998 magnetization augmentation part 24.2818726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8784 2.0491 1.0002 0.2320 0.2320 free energy = -0.499317162475E+03 energy without entropy= -0.499301248917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1544268E-03 (-0.1568278E-03) number of electron 319.9999998 magnetization augmentation part 24.2821272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 2.2727 0.9871 0.9871 0.2156 0.2156 free energy = -0.499317008048E+03 energy without entropy= -0.499301071045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1560191E-05 (-0.4919193E-05) number of electron 319.9999998 magnetization augmentation part 24.2821272 magnetization free energy = -0.499317006488E+03 energy without entropy= -0.499301080524E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5394 2 -41.5394 3 -44.4946 4 -44.4946 5 -99.8711 6 -96.0172 7 -99.8711 8 -96.0169 9 -79.6297 10 -75.7131 11 -79.6297 12 -75.7129 13 -79.8717 14 -75.3299 15 -79.8717 16 -75.3305 17 -79.1957 18 -76.1537 19 -79.1957 20 -76.1536 21 -79.5795 22 -75.9545 23 -79.5795 24 -75.9546 25 -78.3937 26 -77.0376 27 -78.3937 28 -77.0376 29 -78.7157 30 -76.5250 31 -78.7156 32 -76.5250 33 -77.4624 34 -77.3959 35 -77.4624 36 -77.3959 37 -80.5430 38 -80.5279 39 -80.5430 40 -80.5279 41 -80.5043 42 -80.8397 43 -80.5043 44 -80.8397 45 -81.7540 46 -79.8366 47 -81.7540 48 -79.8366 49 -42.3296 50 -39.5783 51 -42.3296 52 -39.5784 53 -42.1208 54 -40.1218 55 -42.1208 56 -40.1218 57 -42.4187 58 -39.7957 59 -42.4187 60 -39.7957 61 -42.5035 62 -39.7241 63 -42.5035 64 -39.7241 65 -41.1682 66 -39.6215 67 -41.1682 68 -39.6215 69 -40.2059 70 -41.1561 71 -40.2060 72 -41.1560 73 -43.3451 74 -44.0738 75 -43.3451 76 -44.0738 77 -43.8422 78 -43.7162 79 -43.8422 80 -43.7162 81 -43.5459 82 -44.9506 83 -43.5459 84 -44.9506 85 -43.4710 86 -43.8233 87 -43.4710 88 -43.8233 89 -45.5933 90 -43.2442 91 -45.5933 92 -43.2442 93 -45.4850 94 -43.0929 95 -45.4850 96 -43.0929 E-fermi : -1.8412 XC(G=0): -4.3139 alpha+bet : -3.1374 Fermi energy: -1.8411884795 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3092 2.00000 2 -28.2925 2.00000 3 -26.4285 2.00000 4 -26.4217 2.00000 5 -25.6192 2.00000 6 -25.5797 2.00000 7 -25.3405 2.00000 8 -25.3290 2.00000 9 -25.2316 2.00000 10 -25.0463 2.00000 11 -24.9246 2.00000 12 -24.9126 2.00000 13 -24.4979 2.00000 14 -24.4928 2.00000 15 -24.4333 2.00000 16 -24.4134 2.00000 17 -24.1499 2.00000 18 -24.1437 2.00000 19 -24.1237 2.00000 20 -24.1075 2.00000 21 -23.9708 2.00000 22 -23.8592 2.00000 23 -23.4477 2.00000 24 -23.4344 2.00000 25 -23.1499 2.00000 26 -23.1356 2.00000 27 -22.1801 2.00000 28 -22.1706 2.00000 29 -21.8341 2.00000 30 -21.8316 2.00000 31 -21.5701 2.00000 32 -21.4815 2.00000 33 -21.2187 2.00000 34 -21.1282 2.00000 35 -20.3467 2.00000 36 -20.3150 2.00000 37 -20.2776 2.00000 38 -20.2415 2.00000 39 -20.1219 2.00000 40 -20.0301 2.00000 41 -14.6368 2.00000 42 -14.3022 2.00000 43 -14.2841 2.00000 44 -14.2149 2.00000 45 -13.6455 2.00000 46 -13.4830 2.00000 47 -13.3109 2.00000 48 -13.2514 2.00000 49 -13.1497 2.00000 50 -12.8182 2.00000 51 -12.7720 2.00000 52 -12.6683 2.00000 53 -12.5493 2.00000 54 -12.5257 2.00000 55 -11.8641 2.00000 56 -11.7134 2.00000 57 -11.5920 2.00000 58 -11.4677 2.00000 59 -11.3866 2.00000 60 -11.3403 2.00000 61 -11.2742 2.00000 62 -11.2697 2.00000 63 -11.1742 2.00000 64 -10.9868 2.00000 65 -10.8412 2.00000 66 -10.8371 2.00000 67 -10.6096 2.00000 68 -10.6042 2.00000 69 -10.4791 2.00000 70 -10.3432 2.00000 71 -10.2034 2.00000 72 -10.0832 2.00000 73 -10.0066 2.00000 74 -9.9617 2.00000 75 -9.9166 2.00000 76 -9.8908 2.00000 77 -9.8859 2.00000 78 -9.7412 2.00000 79 -9.6143 2.00000 80 -9.5933 2.00000 81 -9.5708 2.00000 82 -9.4662 2.00000 83 -9.4325 2.00000 84 -9.3702 2.00000 85 -9.1423 2.00000 86 -8.6959 2.00000 87 -8.6533 2.00000 88 -8.5353 2.00000 89 -8.5237 2.00000 90 -8.3867 2.00000 91 -8.3392 2.00000 92 -8.3028 2.00000 93 -8.2365 2.00000 94 -8.1996 2.00000 95 -8.1546 2.00000 96 -8.1389 2.00000 97 -8.0299 2.00000 98 -8.0218 2.00000 99 -7.9052 2.00000 100 -7.8182 2.00000 101 -7.7918 2.00000 102 -7.7383 2.00000 103 -7.7084 2.00000 104 -7.6934 2.00000 105 -7.6547 2.00000 106 -7.6455 2.00000 107 -7.6069 2.00000 108 -7.5583 2.00000 109 -7.5529 2.00000 110 -7.5372 2.00000 111 -7.5123 2.00000 112 -7.4887 2.00000 113 -7.4594 2.00000 114 -7.2675 2.00000 115 -7.0949 2.00000 116 -6.9560 2.00000 117 -6.7957 2.00000 118 -6.7934 2.00000 119 -6.7098 2.00000 120 -6.6913 2.00000 121 -6.6407 2.00000 122 -6.6197 2.00000 123 -6.5111 2.00000 124 -6.4102 2.00000 125 -6.2744 2.00000 126 -6.1178 2.00000 127 -6.0205 2.00000 128 -6.0084 2.00000 129 -5.9178 2.00000 130 -5.9131 2.00000 131 -5.8823 2.00000 132 -5.8098 2.00000 133 -5.5196 2.00000 134 -5.4505 2.00000 135 -5.2628 2.00000 136 -5.2444 2.00000 137 -4.9938 2.00000 138 -4.9393 2.00000 139 -4.8673 2.00000 140 -4.7089 2.00000 141 -4.5567 2.00000 142 -4.4260 2.00000 143 -4.4007 2.00000 144 -4.3173 2.00000 145 -4.2165 2.00000 146 -4.1674 2.00000 147 -3.9393 2.00000 148 -3.9012 2.00000 149 -3.7801 2.00000 150 -3.7698 2.00000 151 -3.6821 2.00000 152 -3.6741 2.00000 153 -3.4590 2.00000 154 -3.4048 2.00000 155 -2.4817 2.00000 156 -2.3969 2.00000 157 -2.2143 2.00000 158 -2.1281 2.00000 159 -1.9177 1.96957 160 -1.8857 1.79233 161 -1.8370 0.90624 162 -0.7128 0.00000 163 -0.0218 0.00000 164 -0.0082 0.00000 165 0.6557 0.00000 166 0.9771 0.00000 167 1.3997 0.00000 168 1.5665 0.00000 169 1.7346 0.00000 170 1.7573 0.00000 171 2.0501 0.00000 172 2.1294 0.00000 173 2.4267 0.00000 174 2.4681 0.00000 175 2.6479 0.00000 176 2.7241 0.00000 177 2.7644 0.00000 178 2.8331 0.00000 179 2.9649 0.00000 180 3.0623 0.00000 181 3.0707 0.00000 182 3.1530 0.00000 183 3.1533 0.00000 184 3.3381 0.00000 185 3.3479 0.00000 186 3.4638 0.00000 187 3.5196 0.00000 188 3.6219 0.00000 189 3.6398 0.00000 190 3.7876 0.00000 191 3.7978 0.00000 192 3.9865 0.00000 193 3.9999 0.00000 194 4.1758 0.00000 195 4.2041 0.00000 196 4.2290 0.00000 197 4.2586 0.00000 198 4.3632 0.00000 199 4.4834 0.00000 200 4.4985 0.00000 201 4.6154 0.00000 202 4.7487 0.00000 203 4.9268 0.00000 204 4.9734 0.00000 205 4.9891 0.00000 206 5.0093 0.00000 207 5.1064 0.00000 208 5.1868 0.00000 209 5.3059 0.00000 210 5.3106 0.00000 211 5.3615 0.00000 212 5.4149 0.00000 213 5.4925 0.00000 214 5.5541 0.00000 215 5.5805 0.00000 216 5.6347 0.00000 217 5.7089 0.00000 218 5.7116 0.00000 219 5.7685 0.00000 220 5.8135 0.00000 221 5.8340 0.00000 222 5.8690 0.00000 223 5.9563 0.00000 224 6.0225 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3029 2.00000 2 -28.2945 2.00000 3 -26.4266 2.00000 4 -26.4232 2.00000 5 -25.6097 2.00000 6 -25.5899 2.00000 7 -25.3420 2.00000 8 -25.3360 2.00000 9 -25.1875 2.00000 10 -25.0914 2.00000 11 -24.9352 2.00000 12 -24.9279 2.00000 13 -24.5435 2.00000 14 -24.5360 2.00000 15 -24.4276 2.00000 16 -24.4176 2.00000 17 -24.1901 2.00000 18 -24.1828 2.00000 19 -24.0400 2.00000 20 -24.0179 2.00000 21 -23.9240 2.00000 22 -23.8563 2.00000 23 -23.4476 2.00000 24 -23.4409 2.00000 25 -23.1451 2.00000 26 -23.1377 2.00000 27 -22.1754 2.00000 28 -22.1703 2.00000 29 -21.8570 2.00000 30 -21.8542 2.00000 31 -21.5296 2.00000 32 -21.4837 2.00000 33 -21.1928 2.00000 34 -21.1507 2.00000 35 -20.3282 2.00000 36 -20.3125 2.00000 37 -20.2881 2.00000 38 -20.2696 2.00000 39 -20.0909 2.00000 40 -20.0457 2.00000 41 -14.6131 2.00000 42 -14.4331 2.00000 43 -14.2952 2.00000 44 -14.2882 2.00000 45 -13.6373 2.00000 46 -13.5426 2.00000 47 -13.3048 2.00000 48 -13.2561 2.00000 49 -12.9982 2.00000 50 -12.9977 2.00000 51 -12.8876 2.00000 52 -12.7439 2.00000 53 -12.4876 2.00000 54 -12.3635 2.00000 55 -11.8295 2.00000 56 -11.7926 2.00000 57 -11.4964 2.00000 58 -11.4557 2.00000 59 -11.3038 2.00000 60 -11.2873 2.00000 61 -11.1871 2.00000 62 -11.1799 2.00000 63 -11.0788 2.00000 64 -10.9637 2.00000 65 -10.8204 2.00000 66 -10.7346 2.00000 67 -10.7087 2.00000 68 -10.6271 2.00000 69 -10.5122 2.00000 70 -10.4200 2.00000 71 -10.1552 2.00000 72 -10.0493 2.00000 73 -9.9681 2.00000 74 -9.9606 2.00000 75 -9.9474 2.00000 76 -9.8768 2.00000 77 -9.7909 2.00000 78 -9.7724 2.00000 79 -9.6964 2.00000 80 -9.6389 2.00000 81 -9.5392 2.00000 82 -9.4492 2.00000 83 -9.4280 2.00000 84 -9.3346 2.00000 85 -9.1063 2.00000 86 -8.8182 2.00000 87 -8.6569 2.00000 88 -8.5554 2.00000 89 -8.5155 2.00000 90 -8.4118 2.00000 91 -8.3491 2.00000 92 -8.3230 2.00000 93 -8.2207 2.00000 94 -8.1900 2.00000 95 -8.0964 2.00000 96 -8.0835 2.00000 97 -7.9958 2.00000 98 -7.9931 2.00000 99 -7.9425 2.00000 100 -7.9132 2.00000 101 -7.8461 2.00000 102 -7.8276 2.00000 103 -7.7748 2.00000 104 -7.7267 2.00000 105 -7.6997 2.00000 106 -7.6246 2.00000 107 -7.6110 2.00000 108 -7.5490 2.00000 109 -7.5395 2.00000 110 -7.5195 2.00000 111 -7.4692 2.00000 112 -7.4681 2.00000 113 -7.4394 2.00000 114 -7.3752 2.00000 115 -7.0176 2.00000 116 -6.9840 2.00000 117 -6.7937 2.00000 118 -6.7827 2.00000 119 -6.6936 2.00000 120 -6.6706 2.00000 121 -6.6652 2.00000 122 -6.6415 2.00000 123 -6.3931 2.00000 124 -6.3846 2.00000 125 -6.2247 2.00000 126 -6.1645 2.00000 127 -6.1297 2.00000 128 -6.0587 2.00000 129 -5.9192 2.00000 130 -5.9162 2.00000 131 -5.8941 2.00000 132 -5.8934 2.00000 133 -5.5488 2.00000 134 -5.4945 2.00000 135 -5.2470 2.00000 136 -5.2296 2.00000 137 -4.9912 2.00000 138 -4.9661 2.00000 139 -4.8648 2.00000 140 -4.7896 2.00000 141 -4.5163 2.00000 142 -4.4620 2.00000 143 -4.3387 2.00000 144 -4.2986 2.00000 145 -4.2280 2.00000 146 -4.2228 2.00000 147 -3.9252 2.00000 148 -3.9192 2.00000 149 -3.7710 2.00000 150 -3.7539 2.00000 151 -3.6980 2.00000 152 -3.6878 2.00000 153 -3.4352 2.00000 154 -3.4065 2.00000 155 -2.4525 2.00000 156 -2.4111 2.00000 157 -2.1891 2.00000 158 -2.1470 2.00000 159 -1.9159 1.96543 160 -1.8999 1.90308 161 -1.4918 0.00000 162 -0.7428 0.00000 163 -0.1270 0.00000 164 0.2430 0.00000 165 0.4579 0.00000 166 0.7742 0.00000 167 1.1686 0.00000 168 1.4825 0.00000 169 1.5489 0.00000 170 1.9285 0.00000 171 2.1312 0.00000 172 2.3141 0.00000 173 2.3805 0.00000 174 2.5581 0.00000 175 2.6120 0.00000 176 2.7089 0.00000 177 2.8336 0.00000 178 2.8510 0.00000 179 3.0778 0.00000 180 3.1111 0.00000 181 3.2061 0.00000 182 3.2652 0.00000 183 3.2977 0.00000 184 3.3607 0.00000 185 3.3666 0.00000 186 3.3974 0.00000 187 3.5199 0.00000 188 3.6756 0.00000 189 3.7837 0.00000 190 3.7874 0.00000 191 3.8424 0.00000 192 3.9073 0.00000 193 4.0198 0.00000 194 4.1089 0.00000 195 4.1520 0.00000 196 4.3154 0.00000 197 4.4535 0.00000 198 4.4856 0.00000 199 4.5054 0.00000 200 4.5900 0.00000 201 4.6623 0.00000 202 4.6850 0.00000 203 4.7909 0.00000 204 4.7938 0.00000 205 4.8348 0.00000 206 5.0053 0.00000 207 5.0504 0.00000 208 5.1644 0.00000 209 5.1653 0.00000 210 5.2562 0.00000 211 5.3872 0.00000 212 5.4224 0.00000 213 5.4498 0.00000 214 5.5069 0.00000 215 5.5780 0.00000 216 5.6030 0.00000 217 5.6783 0.00000 218 5.7379 0.00000 219 5.7917 0.00000 220 5.7962 0.00000 221 5.9064 0.00000 222 5.9306 0.00000 223 6.0073 0.00000 224 6.0648 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3009 2.00000 2 -28.3009 2.00000 3 -26.4251 2.00000 4 -26.4251 2.00000 5 -25.5964 2.00000 6 -25.5964 2.00000 7 -25.3669 2.00000 8 -25.3669 2.00000 9 -25.0897 2.00000 10 -25.0897 2.00000 11 -24.9418 2.00000 12 -24.9418 2.00000 13 -24.4958 2.00000 14 -24.4958 2.00000 15 -24.4234 2.00000 16 -24.4234 2.00000 17 -24.1492 2.00000 18 -24.1491 2.00000 19 -24.1160 2.00000 20 -24.1160 2.00000 21 -23.9079 2.00000 22 -23.9079 2.00000 23 -23.4414 2.00000 24 -23.4414 2.00000 25 -23.1433 2.00000 26 -23.1433 2.00000 27 -22.1757 2.00000 28 -22.1756 2.00000 29 -21.8334 2.00000 30 -21.8333 2.00000 31 -21.5245 2.00000 32 -21.5244 2.00000 33 -21.1773 2.00000 34 -21.1772 2.00000 35 -20.3272 2.00000 36 -20.3270 2.00000 37 -20.2599 2.00000 38 -20.2599 2.00000 39 -20.0761 2.00000 40 -20.0760 2.00000 41 -14.4813 2.00000 42 -14.4813 2.00000 43 -14.2916 2.00000 44 -14.2916 2.00000 45 -13.4047 2.00000 46 -13.4047 2.00000 47 -13.3258 2.00000 48 -13.3258 2.00000 49 -13.0383 2.00000 50 -13.0383 2.00000 51 -12.7494 2.00000 52 -12.7494 2.00000 53 -12.5757 2.00000 54 -12.5757 2.00000 55 -11.6836 2.00000 56 -11.6836 2.00000 57 -11.5361 2.00000 58 -11.5361 2.00000 59 -11.3977 2.00000 60 -11.3977 2.00000 61 -11.2369 2.00000 62 -11.2369 2.00000 63 -11.0991 2.00000 64 -11.0991 2.00000 65 -10.7696 2.00000 66 -10.7695 2.00000 67 -10.6663 2.00000 68 -10.6663 2.00000 69 -10.5527 2.00000 70 -10.5527 2.00000 71 -10.1023 2.00000 72 -10.1023 2.00000 73 -9.9899 2.00000 74 -9.9899 2.00000 75 -9.8653 2.00000 76 -9.8653 2.00000 77 -9.6710 2.00000 78 -9.6709 2.00000 79 -9.6181 2.00000 80 -9.6180 2.00000 81 -9.5864 2.00000 82 -9.5864 2.00000 83 -9.4369 2.00000 84 -9.4368 2.00000 85 -8.9586 2.00000 86 -8.9586 2.00000 87 -8.5821 2.00000 88 -8.5821 2.00000 89 -8.4162 2.00000 90 -8.4162 2.00000 91 -8.3150 2.00000 92 -8.3150 2.00000 93 -8.2595 2.00000 94 -8.2595 2.00000 95 -8.1126 2.00000 96 -8.1126 2.00000 97 -8.0051 2.00000 98 -8.0051 2.00000 99 -7.8706 2.00000 100 -7.8706 2.00000 101 -7.7954 2.00000 102 -7.7954 2.00000 103 -7.6431 2.00000 104 -7.6431 2.00000 105 -7.6185 2.00000 106 -7.6185 2.00000 107 -7.5722 2.00000 108 -7.5722 2.00000 109 -7.5414 2.00000 110 -7.5414 2.00000 111 -7.5346 2.00000 112 -7.5346 2.00000 113 -7.3894 2.00000 114 -7.3894 2.00000 115 -7.0749 2.00000 116 -7.0748 2.00000 117 -6.8511 2.00000 118 -6.8511 2.00000 119 -6.6817 2.00000 120 -6.6817 2.00000 121 -6.6250 2.00000 122 -6.6249 2.00000 123 -6.4271 2.00000 124 -6.4271 2.00000 125 -6.1250 2.00000 126 -6.1250 2.00000 127 -6.0640 2.00000 128 -6.0640 2.00000 129 -5.9200 2.00000 130 -5.9200 2.00000 131 -5.8466 2.00000 132 -5.8466 2.00000 133 -5.4735 2.00000 134 -5.4735 2.00000 135 -5.2627 2.00000 136 -5.2627 2.00000 137 -4.9668 2.00000 138 -4.9668 2.00000 139 -4.7693 2.00000 140 -4.7693 2.00000 141 -4.4839 2.00000 142 -4.4838 2.00000 143 -4.3556 2.00000 144 -4.3556 2.00000 145 -4.2277 2.00000 146 -4.2277 2.00000 147 -3.9199 2.00000 148 -3.9199 2.00000 149 -3.7511 2.00000 150 -3.7511 2.00000 151 -3.7062 2.00000 152 -3.7061 2.00000 153 -3.4265 2.00000 154 -3.4264 2.00000 155 -2.4344 2.00000 156 -2.4344 2.00000 157 -2.1706 2.00000 158 -2.1705 2.00000 159 -1.9049 1.92829 160 -1.9048 1.92784 161 -1.4488 0.00000 162 -1.4488 0.00000 163 0.3414 0.00000 164 0.3414 0.00000 165 0.9851 0.00000 166 0.9851 0.00000 167 1.1762 0.00000 168 1.1762 0.00000 169 1.5994 0.00000 170 1.5994 0.00000 171 1.9197 0.00000 172 1.9197 0.00000 173 2.4064 0.00000 174 2.4064 0.00000 175 2.7804 0.00000 176 2.7804 0.00000 177 2.8962 0.00000 178 2.8962 0.00000 179 3.1350 0.00000 180 3.1350 0.00000 181 3.1672 0.00000 182 3.1672 0.00000 183 3.2592 0.00000 184 3.2592 0.00000 185 3.4125 0.00000 186 3.4125 0.00000 187 3.6205 0.00000 188 3.6205 0.00000 189 3.7283 0.00000 190 3.7284 0.00000 191 3.9363 0.00000 192 3.9363 0.00000 193 4.2282 0.00000 194 4.2282 0.00000 195 4.2501 0.00000 196 4.2502 0.00000 197 4.3432 0.00000 198 4.3432 0.00000 199 4.4590 0.00000 200 4.4590 0.00000 201 4.6721 0.00000 202 4.6721 0.00000 203 4.7931 0.00000 204 4.7932 0.00000 205 4.9260 0.00000 206 4.9261 0.00000 207 5.0173 0.00000 208 5.0174 0.00000 209 5.0651 0.00000 210 5.0652 0.00000 211 5.2921 0.00000 212 5.2921 0.00000 213 5.4736 0.00000 214 5.4736 0.00000 215 5.6203 0.00000 216 5.6204 0.00000 217 5.6684 0.00000 218 5.6684 0.00000 219 5.7431 0.00000 220 5.7431 0.00000 221 5.8634 0.00000 222 5.8634 0.00000 223 5.9102 0.00000 224 5.9102 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2996 2.00000 2 -28.2978 2.00000 3 -26.4255 2.00000 4 -26.4243 2.00000 5 -25.6050 2.00000 6 -25.5845 2.00000 7 -25.3761 2.00000 8 -25.3655 2.00000 9 -25.0877 2.00000 10 -25.0872 2.00000 11 -24.9775 2.00000 12 -24.9285 2.00000 13 -24.5505 2.00000 14 -24.5436 2.00000 15 -24.4230 2.00000 16 -24.4223 2.00000 17 -24.1885 2.00000 18 -24.1841 2.00000 19 -24.0475 2.00000 20 -23.9991 2.00000 21 -23.9251 2.00000 22 -23.8601 2.00000 23 -23.4448 2.00000 24 -23.4435 2.00000 25 -23.1480 2.00000 26 -23.1351 2.00000 27 -22.1745 2.00000 28 -22.1714 2.00000 29 -21.8634 2.00000 30 -21.8513 2.00000 31 -21.5217 2.00000 32 -21.4808 2.00000 33 -21.2055 2.00000 34 -21.1449 2.00000 35 -20.3297 2.00000 36 -20.3140 2.00000 37 -20.2854 2.00000 38 -20.2705 2.00000 39 -20.0904 2.00000 40 -20.0450 2.00000 41 -14.5674 2.00000 42 -14.5137 2.00000 43 -14.2974 2.00000 44 -14.2871 2.00000 45 -13.5497 2.00000 46 -13.4126 2.00000 47 -13.3282 2.00000 48 -13.3048 2.00000 49 -13.0916 2.00000 50 -13.0502 2.00000 51 -12.8691 2.00000 52 -12.7708 2.00000 53 -12.5401 2.00000 54 -12.3629 2.00000 55 -11.7120 2.00000 56 -11.6395 2.00000 57 -11.5261 2.00000 58 -11.5211 2.00000 59 -11.4003 2.00000 60 -11.2479 2.00000 61 -11.2422 2.00000 62 -11.1424 2.00000 63 -11.0119 2.00000 64 -11.0090 2.00000 65 -10.8200 2.00000 66 -10.7621 2.00000 67 -10.7172 2.00000 68 -10.6187 2.00000 69 -10.5454 2.00000 70 -10.4612 2.00000 71 -10.0822 2.00000 72 -10.0255 2.00000 73 -9.9786 2.00000 74 -9.9535 2.00000 75 -9.9244 2.00000 76 -9.8961 2.00000 77 -9.7957 2.00000 78 -9.7164 2.00000 79 -9.6949 2.00000 80 -9.5837 2.00000 81 -9.5691 2.00000 82 -9.5188 2.00000 83 -9.4203 2.00000 84 -9.3376 2.00000 85 -9.0262 2.00000 86 -9.0243 2.00000 87 -8.6692 2.00000 88 -8.5213 2.00000 89 -8.4855 2.00000 90 -8.4352 2.00000 91 -8.3948 2.00000 92 -8.3205 2.00000 93 -8.2066 2.00000 94 -8.1685 2.00000 95 -8.1327 2.00000 96 -8.0594 2.00000 97 -8.0080 2.00000 98 -7.9709 2.00000 99 -7.9524 2.00000 100 -7.9082 2.00000 101 -7.8226 2.00000 102 -7.7800 2.00000 103 -7.6967 2.00000 104 -7.6959 2.00000 105 -7.6619 2.00000 106 -7.6492 2.00000 107 -7.5694 2.00000 108 -7.5645 2.00000 109 -7.5372 2.00000 110 -7.5184 2.00000 111 -7.4754 2.00000 112 -7.4550 2.00000 113 -7.4226 2.00000 114 -7.3967 2.00000 115 -7.1186 2.00000 116 -7.0584 2.00000 117 -6.8813 2.00000 118 -6.7992 2.00000 119 -6.6905 2.00000 120 -6.6588 2.00000 121 -6.6434 2.00000 122 -6.5639 2.00000 123 -6.4446 2.00000 124 -6.2816 2.00000 125 -6.1967 2.00000 126 -6.1772 2.00000 127 -6.1477 2.00000 128 -6.1158 2.00000 129 -5.9339 2.00000 130 -5.9174 2.00000 131 -5.8897 2.00000 132 -5.8838 2.00000 133 -5.5731 2.00000 134 -5.4546 2.00000 135 -5.2308 2.00000 136 -5.2285 2.00000 137 -4.9797 2.00000 138 -4.9698 2.00000 139 -4.8329 2.00000 140 -4.8260 2.00000 141 -4.5093 2.00000 142 -4.4668 2.00000 143 -4.3586 2.00000 144 -4.3026 2.00000 145 -4.2245 2.00000 146 -4.2090 2.00000 147 -3.9321 2.00000 148 -3.9076 2.00000 149 -3.7903 2.00000 150 -3.7432 2.00000 151 -3.7199 2.00000 152 -3.6815 2.00000 153 -3.4224 2.00000 154 -3.4085 2.00000 155 -2.4683 2.00000 156 -2.4064 2.00000 157 -2.1885 2.00000 158 -2.1390 2.00000 159 -1.9079 1.94084 160 -1.9049 1.92851 161 -1.1763 0.00000 162 -1.1467 0.00000 163 -0.1816 0.00000 164 0.0026 0.00000 165 0.7883 0.00000 166 0.9640 0.00000 167 1.2714 0.00000 168 1.6291 0.00000 169 1.7374 0.00000 170 1.8116 0.00000 171 1.9938 0.00000 172 2.0342 0.00000 173 2.4708 0.00000 174 2.5508 0.00000 175 2.5780 0.00000 176 2.7559 0.00000 177 2.7990 0.00000 178 2.8498 0.00000 179 2.9733 0.00000 180 3.0282 0.00000 181 3.1947 0.00000 182 3.2328 0.00000 183 3.3011 0.00000 184 3.3299 0.00000 185 3.3705 0.00000 186 3.3854 0.00000 187 3.5537 0.00000 188 3.6104 0.00000 189 3.6643 0.00000 190 3.7481 0.00000 191 3.8586 0.00000 192 3.8895 0.00000 193 4.0326 0.00000 194 4.1689 0.00000 195 4.2795 0.00000 196 4.3246 0.00000 197 4.4107 0.00000 198 4.4937 0.00000 199 4.5138 0.00000 200 4.5162 0.00000 201 4.7167 0.00000 202 4.7942 0.00000 203 4.8096 0.00000 204 4.9111 0.00000 205 4.9436 0.00000 206 5.0180 0.00000 207 5.0435 0.00000 208 5.0874 0.00000 209 5.2487 0.00000 210 5.2598 0.00000 211 5.3190 0.00000 212 5.4178 0.00000 213 5.4679 0.00000 214 5.4888 0.00000 215 5.5478 0.00000 216 5.5833 0.00000 217 5.6696 0.00000 218 5.6737 0.00000 219 5.7266 0.00000 220 5.7909 0.00000 221 5.7931 0.00000 222 5.9084 0.00000 223 5.9324 0.00000 224 5.9657 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 -0.000 0.007 -0.004 9.683 30.958 -0.000 0.012 -0.007 0.000 0.025 -0.015 -0.000 -0.000 6.917 0.001 -0.000 10.350 0.001 -0.001 0.002 0.012 0.001 6.918 0.001 0.001 10.352 0.001 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 -0.000 0.000 10.350 0.001 -0.001 14.568 0.001 -0.002 0.007 0.025 0.001 10.352 0.001 0.001 14.571 0.003 -0.004 -0.015 -0.001 0.001 10.350 -0.002 0.003 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.002 -0.043 0.026 -0.000 0.005 -0.004 0.009 0.008 -0.010 -0.014 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.002 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.002 0.020 -0.011 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.002 -0.002 0.011 -0.000 0.000 -0.001 0.002 0.003 0.017 -0.011 0.008 -0.014 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289270 Edisp (eV): -5.21658 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78542.83098 78660.14839-85191.62970 -283.58017 569.20516 99.98876 Hartree 83336.23262 83576.22712-77623.30649 -109.60032 260.54864 78.11217 E(xc) -1469.89944 -1470.56264 -1472.74652 -0.98043 1.61050 0.14648 Local ************************158480.25908 349.58750 -751.75849 -179.24995 n-local -844.10279 -838.11813 -851.89876 -2.06318 2.59111 1.01655 augment 206.00246 211.80748 218.03537 2.76377 -5.18882 0.18195 Kinetic 6053.27060 6122.89584 6231.65437 43.47526 -77.07410 0.41327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70623 -6.75705 -5.76487 0.03398 0.16447 -0.03443 ------------------------------------------------------------------------------------- Total 2.94332 -2.92366 -2.65887 -0.36358 0.09847 0.57478 in kB 2.54068 -2.52371 -2.29514 -0.31384 0.08500 0.49615 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.421E+01 -.286E+01 0.147E+03 -.336E+01 0.283E+01 -.149E+03 -.920E+00 0.531E-01 0.148E+01 -.111E-03 -.103E-04 -.398E-03 0.421E+01 -.286E+01 0.147E+03 -.336E+01 0.283E+01 -.149E+03 -.920E+00 0.531E-01 0.148E+01 -.497E-04 -.249E-03 -.403E-03 0.347E+01 -.202E+01 -.281E+03 -.363E+01 0.145E+01 0.280E+03 0.201E+00 0.634E+00 0.130E+01 0.323E-03 0.916E-05 0.362E-03 0.347E+01 -.202E+01 -.281E+03 -.363E+01 0.145E+01 0.280E+03 0.201E+00 0.634E+00 0.130E+01 0.324E-03 0.456E-05 0.358E-03 -.536E+01 -.124E+02 -.286E+03 0.456E+01 0.140E+02 0.280E+03 0.758E+00 -.165E+01 0.543E+01 -.703E-03 0.176E-02 -.241E-02 0.473E+01 0.919E+01 0.990E+03 -.623E+01 -.114E+02 -.996E+03 0.154E+01 0.227E+01 0.629E+01 -.205E-02 -.394E-02 -.321E-02 -.536E+01 -.124E+02 -.286E+03 0.456E+01 0.140E+02 0.280E+03 0.758E+00 -.165E+01 0.543E+01 -.712E-03 0.174E-02 -.248E-02 0.473E+01 0.918E+01 0.990E+03 -.623E+01 -.114E+02 -.996E+03 0.154E+01 0.227E+01 0.629E+01 -.189E-02 -.273E-02 -.132E-04 -.187E+03 0.108E+03 -.198E+03 0.223E+03 -.130E+03 0.189E+03 -.357E+02 0.213E+02 0.863E+01 0.423E-02 0.543E-03 -.328E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 -.672E-03 -.354E-02 -.196E-02 -.187E+03 0.108E+03 -.198E+03 0.223E+03 -.130E+03 0.189E+03 -.357E+02 0.213E+02 0.863E+01 0.423E-02 0.532E-03 -.322E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 -.668E-03 -.567E-02 -.254E-02 -.333E+02 -.102E+03 -.826E+03 0.368E+02 0.115E+03 0.858E+03 -.345E+01 -.131E+02 -.319E+02 -.146E-03 0.270E-02 -.220E-02 -.748E+00 0.218E+03 0.127E+04 0.733E+00 -.257E+03 -.131E+04 0.839E-02 0.385E+02 0.376E+02 -.418E-03 0.138E-02 0.477E-02 -.333E+02 -.102E+03 -.826E+03 0.368E+02 0.115E+03 0.858E+03 -.345E+01 -.131E+02 -.319E+02 -.147E-03 0.267E-02 -.223E-02 -.748E+00 0.218E+03 0.127E+04 0.733E+00 -.257E+03 -.131E+04 0.839E-02 0.385E+02 0.376E+02 -.403E-03 0.612E-03 0.351E-02 0.463E+01 -.188E+03 0.831E+02 -.646E+01 0.225E+03 -.118E+03 0.189E+01 -.365E+02 0.345E+02 -.175E-02 -.305E-02 -.416E-02 0.567E+02 0.115E+03 0.500E+03 -.627E+02 -.129E+03 -.470E+03 0.591E+01 0.142E+02 -.299E+02 0.151E-03 -.142E-02 -.697E-02 0.463E+01 -.188E+03 0.831E+02 -.646E+01 0.225E+03 -.118E+03 0.189E+01 -.365E+02 0.345E+02 -.176E-02 -.316E-02 -.422E-02 0.567E+02 0.115E+03 0.500E+03 -.627E+02 -.129E+03 -.470E+03 0.591E+01 0.142E+02 -.299E+02 -.952E-04 -.229E-02 -.418E-02 0.177E+03 0.144E+03 -.252E+03 -.210E+03 -.171E+03 0.247E+03 0.328E+02 0.268E+02 0.486E+01 -.249E-02 -.243E-02 0.168E-02 -.248E+03 -.909E+02 0.103E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.653E+01 0.113E-02 -.741E-03 0.641E-03 0.177E+03 0.144E+03 -.252E+03 -.210E+03 -.171E+03 0.247E+03 0.328E+02 0.268E+02 0.486E+01 -.250E-02 -.240E-02 0.160E-02 -.248E+03 -.909E+02 0.103E+04 0.284E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.653E+01 0.844E-03 0.324E-03 0.675E-03 -.225E+02 -.244E+02 0.236E+03 0.149E+02 0.262E+02 -.275E+03 0.754E+01 -.181E+01 0.395E+02 -.681E-02 0.577E-02 0.393E-02 0.277E+02 0.368E+02 0.574E+03 -.212E+02 -.471E+02 -.547E+03 -.658E+01 0.103E+02 -.268E+02 -.844E-02 -.235E-02 -.930E-03 -.225E+02 -.244E+02 0.236E+03 0.149E+02 0.262E+02 -.275E+03 0.754E+01 -.181E+01 0.395E+02 -.681E-02 0.547E-02 0.407E-02 0.277E+02 0.368E+02 0.574E+03 -.212E+02 -.471E+02 -.547E+03 -.658E+01 0.103E+02 -.268E+02 -.819E-02 -.366E-02 -.858E-03 -.292E+02 0.339E+02 0.624E+02 0.666E+02 -.513E+02 -.488E+02 -.374E+02 0.174E+02 -.137E+02 -.499E-02 0.471E-02 -.660E-02 0.522E+02 -.602E+02 0.790E+03 -.789E+02 0.723E+02 -.784E+03 0.267E+02 -.121E+02 -.611E+01 0.208E-02 -.400E-02 0.346E-02 -.292E+02 0.339E+02 0.624E+02 0.666E+02 -.513E+02 -.488E+02 -.374E+02 0.174E+02 -.137E+02 -.486E-02 0.483E-02 -.656E-02 0.522E+02 -.602E+02 0.790E+03 -.789E+02 0.723E+02 -.784E+03 0.267E+02 -.121E+02 -.611E+01 0.263E-02 -.206E-02 0.312E-02 0.433E+02 -.218E+02 0.196E+03 -.637E+02 0.383E+02 -.168E+03 0.203E+02 -.165E+02 -.272E+02 0.536E-02 0.119E-02 0.316E-02 -.499E+02 -.788E+01 0.494E+03 0.346E+02 -.786E+01 -.470E+03 0.153E+02 0.158E+02 -.244E+02 -.214E-02 -.248E-03 -.138E-02 0.433E+02 -.218E+02 0.196E+03 -.637E+02 0.383E+02 -.168E+03 0.203E+02 -.165E+02 -.272E+02 0.574E-02 0.120E-02 0.271E-02 -.499E+02 -.788E+01 0.494E+03 0.346E+02 -.786E+01 -.470E+03 0.153E+02 0.158E+02 -.244E+02 -.165E-02 -.399E-03 -.567E-03 0.408E+01 -.291E+01 -.746E+03 -.209E+02 0.507E+01 0.774E+03 0.168E+02 -.214E+01 -.275E+02 0.114E-02 0.154E-02 0.495E-02 0.123E+02 0.443E+01 -.108E+04 -.285E+02 0.154E+02 0.110E+04 0.162E+02 -.199E+02 -.271E+02 0.148E-02 0.316E-02 0.505E-02 0.408E+01 -.291E+01 -.746E+03 -.209E+02 0.507E+01 0.774E+03 0.168E+02 -.214E+01 -.275E+02 0.115E-02 0.152E-02 0.496E-02 0.123E+02 0.443E+01 -.108E+04 -.285E+02 0.154E+02 0.110E+04 0.162E+02 -.199E+02 -.271E+02 0.148E-02 0.316E-02 0.504E-02 0.927E+01 0.177E+01 -.808E+03 0.482E+01 0.795E+00 0.836E+03 -.141E+02 -.257E+01 -.282E+02 0.885E-02 0.748E-02 -.499E-02 -.312E+02 0.131E+02 -.105E+04 0.676E+02 -.461E+01 0.106E+04 -.364E+02 -.848E+01 -.492E+01 -.989E-03 -.116E-02 -.214E-02 0.927E+01 0.177E+01 -.808E+03 0.482E+01 0.795E+00 0.836E+03 -.141E+02 -.257E+01 -.282E+02 0.885E-02 0.751E-02 -.499E-02 -.312E+02 0.131E+02 -.105E+04 0.676E+02 -.461E+01 0.106E+04 -.364E+02 -.848E+01 -.492E+01 -.988E-03 -.117E-02 -.213E-02 -.113E+02 -.433E+02 -.109E+04 0.240E+02 0.566E+02 0.105E+04 -.128E+02 -.133E+02 0.377E+02 0.749E-02 -.492E-02 0.330E-02 0.711E+01 0.132E+01 -.432E+03 -.678E+01 0.656E+01 0.460E+03 -.315E+00 -.791E+01 -.275E+02 0.141E-03 0.186E-02 -.896E-02 -.113E+02 -.433E+02 -.109E+04 0.240E+02 0.566E+02 0.105E+04 -.128E+02 -.133E+02 0.377E+02 0.749E-02 -.492E-02 0.330E-02 0.711E+01 0.132E+01 -.432E+03 -.678E+01 0.656E+01 0.460E+03 -.315E+00 -.791E+01 -.275E+02 0.134E-03 0.187E-02 -.889E-02 0.122E+02 -.461E+02 -.283E+02 -.145E+02 0.516E+02 0.340E+02 0.232E+01 -.553E+01 -.570E+01 0.716E-04 -.294E-04 -.551E-03 0.328E+01 0.176E+02 0.173E+03 -.142E+01 -.207E+02 -.178E+03 -.187E+01 0.308E+01 0.495E+01 -.367E-03 0.592E-04 -.153E-03 0.122E+02 -.461E+02 -.283E+02 -.145E+02 0.516E+02 0.340E+02 0.232E+01 -.553E+01 -.570E+01 0.715E-04 -.484E-04 -.526E-03 0.328E+01 0.176E+02 0.173E+03 -.142E+01 -.207E+02 -.178E+03 -.187E+01 0.308E+01 0.495E+01 -.902E-04 -.362E-03 -.420E-03 -.444E+02 0.349E+02 -.206E+01 0.498E+02 -.401E+02 0.557E+01 -.535E+01 0.516E+01 -.347E+01 0.193E-03 -.118E-03 0.110E-03 0.369E+02 -.209E+02 0.126E+03 -.417E+02 0.257E+02 -.128E+03 0.480E+01 -.484E+01 0.183E+01 -.432E-03 0.956E-04 -.347E-03 -.444E+02 0.349E+02 -.206E+01 0.498E+02 -.401E+02 0.557E+01 -.535E+01 0.516E+01 -.347E+01 0.193E-03 -.165E-03 0.115E-03 0.369E+02 -.209E+02 0.126E+03 -.417E+02 0.257E+02 -.128E+03 0.480E+01 -.484E+01 0.183E+01 -.394E-03 -.139E-03 -.147E-03 0.585E+02 0.377E+02 0.591E+02 -.647E+02 -.418E+02 -.627E+02 0.622E+01 0.407E+01 0.365E+01 -.264E-03 0.341E-03 -.465E-03 -.381E+02 -.213E+02 0.117E+03 0.446E+02 0.248E+02 -.116E+03 -.645E+01 -.349E+01 -.710E+00 0.452E-03 -.119E-03 -.147E-03 0.585E+02 0.377E+02 0.591E+02 -.647E+02 -.418E+02 -.627E+02 0.622E+01 0.407E+01 0.365E+01 -.252E-03 0.383E-03 -.460E-03 -.381E+02 -.213E+02 0.117E+03 0.446E+02 0.248E+02 -.116E+03 -.645E+01 -.349E+01 -.710E+00 0.637E-03 0.149E-03 -.349E-03 0.284E+02 -.643E+02 0.874E+00 -.310E+02 0.721E+02 0.453E+00 0.257E+01 -.779E+01 -.131E+01 -.293E-03 0.355E-05 -.537E-03 -.132E+02 0.281E+02 0.191E+03 0.142E+02 -.342E+02 -.195E+03 -.954E+00 0.605E+01 0.432E+01 0.147E-03 -.452E-03 -.558E-05 0.284E+02 -.643E+02 0.874E+00 -.310E+02 0.721E+02 0.453E+00 0.257E+01 -.779E+01 -.131E+01 -.287E-03 0.316E-04 -.558E-03 -.132E+02 0.281E+02 0.191E+03 0.142E+02 -.342E+02 -.195E+03 -.954E+00 0.605E+01 0.432E+01 0.265E-03 0.624E-04 -.393E-04 -.674E+02 -.384E+01 0.614E+02 0.751E+02 0.333E+01 -.633E+02 -.765E+01 0.483E+00 0.186E+01 -.140E-03 -.966E-05 0.105E-03 -.277E+01 -.323E+01 0.157E+03 -.406E-01 0.373E+01 -.161E+03 0.281E+01 -.511E+00 0.455E+01 -.441E-03 0.784E-04 -.478E-03 -.674E+02 -.384E+01 0.614E+02 0.751E+02 0.333E+01 -.633E+02 -.765E+01 0.483E+00 0.186E+01 -.165E-03 -.289E-04 0.718E-05 -.277E+01 -.323E+01 0.157E+03 -.406E-01 0.373E+01 -.161E+03 0.281E+01 -.511E+00 0.455E+01 -.123E-03 0.240E-04 -.245E-04 0.308E+02 0.359E+02 0.821E+02 -.333E+02 -.405E+02 -.861E+02 0.252E+01 0.460E+01 0.396E+01 0.949E-04 -.337E-03 -.214E-03 -.608E+02 -.400E+02 0.106E+03 0.676E+02 0.443E+02 -.107E+03 -.675E+01 -.429E+01 0.119E+01 0.495E-04 0.270E-03 -.241E-03 0.308E+02 0.359E+02 0.821E+02 -.333E+02 -.405E+02 -.861E+02 0.252E+01 0.460E+01 0.396E+01 0.137E-03 -.289E-03 -.361E-03 -.608E+02 -.400E+02 0.106E+03 0.676E+02 0.443E+02 -.107E+03 -.675E+01 -.429E+01 0.119E+01 0.575E-04 0.294E-03 -.147E-03 0.481E+01 -.157E+02 -.438E+02 -.608E+01 0.196E+02 0.385E+02 0.131E+01 -.385E+01 0.533E+01 0.828E-04 0.100E-03 -.852E-04 0.162E+02 0.674E+02 -.155E+03 -.170E+02 -.750E+02 0.153E+03 0.811E+00 0.754E+01 0.180E+01 0.164E-03 0.192E-03 0.330E-03 0.481E+01 -.157E+02 -.438E+02 -.608E+01 0.196E+02 0.385E+02 0.131E+01 -.385E+01 0.533E+01 0.827E-04 0.944E-04 -.811E-04 0.162E+02 0.674E+02 -.155E+03 -.170E+02 -.750E+02 0.153E+03 0.811E+00 0.754E+01 0.180E+01 0.164E-03 0.193E-03 0.327E-03 -.492E+02 0.154E+02 -.971E+02 0.553E+02 -.193E+02 0.955E+02 -.603E+01 0.395E+01 0.166E+01 0.937E-04 -.405E-04 0.295E-04 -.483E+02 -.139E+02 -.139E+03 0.541E+02 0.158E+02 0.136E+03 -.578E+01 -.196E+01 0.372E+01 -.144E-03 -.975E-04 0.500E-03 -.492E+02 0.154E+02 -.971E+02 0.553E+02 -.193E+02 0.955E+02 -.603E+01 0.395E+01 0.166E+01 0.937E-04 -.457E-04 0.290E-04 -.483E+02 -.139E+02 -.139E+03 0.541E+02 0.158E+02 0.136E+03 -.578E+01 -.196E+01 0.372E+01 -.144E-03 -.982E-04 0.497E-03 0.427E+02 0.194E+02 -.112E+03 -.483E+02 -.234E+02 0.111E+03 0.557E+01 0.399E+01 0.147E+01 -.225E-03 -.300E-04 -.497E-03 0.695E+02 -.254E+02 -.219E+03 -.766E+02 0.279E+02 0.223E+03 0.706E+01 -.256E+01 -.372E+01 -.209E-03 -.214E-03 0.213E-03 0.427E+02 0.194E+02 -.112E+03 -.483E+02 -.234E+02 0.111E+03 0.557E+01 0.399E+01 0.147E+01 -.226E-03 -.256E-04 -.496E-03 0.695E+02 -.254E+02 -.219E+03 -.766E+02 0.279E+02 0.223E+03 0.706E+01 -.256E+01 -.372E+01 -.208E-03 -.214E-03 0.214E-03 -.396E+01 -.179E+02 -.501E+02 0.508E+01 0.220E+02 0.446E+02 -.118E+01 -.404E+01 0.553E+01 0.112E-03 0.213E-04 0.195E-04 0.732E+01 0.469E+02 -.128E+03 -.916E+01 -.528E+02 0.124E+03 0.182E+01 0.577E+01 0.405E+01 -.750E-04 0.210E-04 0.120E-03 -.396E+01 -.179E+02 -.501E+02 0.508E+01 0.220E+02 0.446E+02 -.118E+01 -.404E+01 0.553E+01 0.111E-03 0.269E-04 0.163E-04 0.732E+01 0.469E+02 -.128E+03 -.916E+01 -.528E+02 0.124E+03 0.182E+01 0.577E+01 0.405E+01 -.749E-04 0.200E-04 0.123E-03 0.701E+02 -.291E+02 -.224E+03 -.770E+02 0.319E+02 0.228E+03 0.690E+01 -.271E+01 -.387E+01 -.231E-03 0.347E-04 0.721E-03 0.390E+02 0.189E+01 -.339E+01 -.455E+02 -.246E+01 -.134E+01 0.653E+01 0.511E+00 0.467E+01 0.284E-03 -.327E-04 -.599E-03 0.701E+02 -.291E+02 -.224E+03 -.770E+02 0.319E+02 0.228E+03 0.690E+01 -.271E+01 -.387E+01 -.231E-03 0.353E-04 0.721E-03 0.390E+02 0.189E+01 -.339E+01 -.455E+02 -.246E+01 -.134E+01 0.653E+01 0.511E+00 0.467E+01 0.282E-03 -.283E-04 -.589E-03 -.469E+02 0.421E+02 -.238E+03 0.515E+02 -.468E+02 0.243E+03 -.463E+01 0.470E+01 -.515E+01 0.272E-03 0.100E-04 0.210E-04 -.324E+02 0.196E+02 -.122E+02 0.387E+02 -.220E+02 0.841E+01 -.628E+01 0.239E+01 0.375E+01 -.142E-03 -.400E-04 -.632E-03 -.469E+02 0.421E+02 -.238E+03 0.515E+02 -.468E+02 0.243E+03 -.463E+01 0.470E+01 -.515E+01 0.272E-03 0.949E-05 0.207E-04 -.324E+02 0.196E+02 -.122E+02 0.387E+02 -.220E+02 0.841E+01 -.628E+01 0.239E+01 0.375E+01 -.141E-03 -.415E-04 -.646E-03 ----------------------------------------------------------------------------------------------- 0.154E+02 0.521E+02 0.854E+02 0.938E-12 0.579E-12 -.477E-11 -.154E+02 -.521E+02 -.854E+02 0.188E-02 0.659E-02 -.378E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09780 -0.11235 15.10796 -0.055007 0.027627 0.006185 3.50743 4.83795 15.10796 -0.055007 0.027627 0.006185 6.86963 9.09502 21.21359 0.044377 0.042339 0.007362 3.26440 4.14472 21.21359 0.044377 0.042339 0.007362 3.13084 8.12031 18.88263 -0.029687 0.003629 -0.073014 3.86427 1.65393 12.58282 0.040279 0.038446 0.008397 6.73607 3.17002 18.88263 -0.029687 0.003629 -0.073014 0.25903 6.60423 12.58282 0.040279 0.038446 0.008397 0.77178 2.36356 18.71643 -0.014283 0.030785 -0.000051 6.42849 7.63580 12.38946 -0.037751 -0.017729 -0.001167 4.37702 7.31385 18.71643 -0.014283 0.030785 -0.000051 2.82325 2.68551 12.38946 -0.037751 -0.017729 -0.001167 3.18671 8.76893 20.29139 0.046221 -0.014723 -0.029272 3.86152 0.60342 11.59565 -0.011618 -0.020409 0.037361 6.79194 3.81864 20.29139 0.046221 -0.014723 -0.029272 0.25628 5.55372 11.59565 -0.011618 -0.020409 0.037361 3.02190 9.16789 17.89422 0.055892 0.037668 -0.009159 3.62758 1.01996 14.00274 -0.023606 -0.013998 -0.056739 6.62714 4.21760 17.89422 0.055892 0.037668 -0.009159 0.02234 5.97025 14.00274 -0.023606 -0.013998 -0.056739 1.96727 7.18715 18.88945 0.014204 -0.019999 0.015850 5.21154 2.33914 12.69302 0.025143 0.001132 0.010573 5.57250 2.23686 18.88945 0.014204 -0.019999 0.015850 1.60631 7.28944 12.69302 0.025143 0.001132 0.010573 1.33966 0.78187 16.35936 -0.032921 0.007193 0.025244 5.39347 8.92915 14.32799 -0.046148 0.023650 -0.025097 4.94490 5.73217 16.35936 -0.032921 0.007193 0.025244 1.78824 3.97885 14.32799 -0.046148 0.023650 -0.025097 2.14642 4.93390 16.89121 -0.007102 -0.011781 -0.026732 4.84387 4.78827 13.65627 0.025528 -0.015636 0.004213 5.75165 -0.01639 16.89121 -0.007102 -0.011781 -0.026732 1.23863 9.73857 13.65627 0.025528 -0.015636 0.004213 0.54611 7.83511 15.79163 -0.036507 -0.011278 0.024752 6.62490 1.92970 14.74382 0.001866 0.008454 -0.021899 4.15134 2.88482 15.79163 -0.036507 -0.011278 0.024752 3.01966 6.88000 14.74382 0.001866 0.008454 -0.021899 1.13378 0.60287 20.58709 0.002848 0.002488 -0.037703 1.26926 7.92313 21.90510 0.004756 -0.031684 0.034061 4.73901 5.55316 20.58709 0.002848 0.002488 -0.037703 4.87449 2.97283 21.90510 0.004756 -0.031684 0.034061 1.65821 5.38807 20.78276 -0.008804 -0.007254 -0.009664 1.96557 2.72331 22.08225 0.032718 0.019523 0.020417 5.26345 0.43778 20.78276 -0.008804 -0.007254 -0.009664 5.57080 7.67361 22.08225 0.032718 0.019523 0.020417 3.40938 5.13272 23.11896 -0.047225 -0.032282 0.010443 3.20172 3.21108 19.46393 0.012842 -0.018263 -0.031713 7.01461 0.18242 23.11896 -0.047225 -0.032282 0.010443 6.80695 8.16138 19.46393 0.012842 -0.018263 -0.031713 1.07414 1.41979 17.04812 -0.019575 -0.012000 -0.007494 5.71490 8.41590 13.49084 -0.003329 -0.006615 0.020319 4.67937 6.37009 17.04812 -0.019575 -0.012000 -0.007494 2.10967 3.46561 13.49084 -0.003329 -0.006615 0.020319 1.97126 0.17554 16.79619 0.019777 -0.004508 0.017059 4.71533 9.62479 14.05463 0.025640 -0.033062 0.014444 5.57649 5.12583 16.79619 0.019777 -0.004508 0.017059 1.11010 4.67450 14.05463 0.025640 -0.033062 0.014444 1.39603 4.47406 16.46254 0.023379 0.014374 0.000251 5.72542 5.24764 13.74990 0.005284 0.009079 0.032347 5.00127 9.42436 16.46254 0.023379 0.014374 0.000251 2.12018 0.29735 13.74990 0.005284 0.009079 0.032347 1.82428 5.84508 17.03502 -0.047898 0.012759 -0.029159 4.98620 3.97706 13.09394 -0.014823 -0.001032 -0.012835 5.42952 0.89479 17.03502 -0.047898 0.012759 -0.029159 1.38096 8.92736 13.09394 -0.014823 -0.001032 -0.012835 1.50307 7.77213 15.55359 0.042912 -0.011970 -0.006746 6.07260 2.04557 13.85479 -0.008798 -0.029351 0.007820 5.10831 2.82184 15.55359 0.042912 -0.011970 -0.006746 2.46736 6.99586 13.85479 -0.008798 -0.029351 0.007820 0.17521 7.11939 15.15907 0.017407 0.022071 0.010211 0.23313 2.45181 14.59082 0.008248 -0.000609 0.002174 3.78044 2.16909 15.15907 0.017407 0.022071 0.010211 3.83836 7.40210 14.59082 0.008248 -0.000609 0.002174 0.94311 1.18561 19.77480 0.023155 0.015092 0.021118 1.17306 6.96700 21.66466 -0.002739 0.018007 0.051361 4.54835 6.13591 19.77480 0.023155 0.015092 0.021118 4.77829 2.01670 21.66466 -0.002739 0.018007 0.051361 1.94608 0.06929 20.35264 0.035134 0.020150 -0.009126 2.07808 8.18806 21.36837 -0.016694 0.009567 0.019512 5.55131 5.01958 20.35264 0.035134 0.020150 -0.009126 5.68331 3.23777 21.36837 -0.016694 0.009567 0.019512 0.85765 4.81634 20.55504 0.005872 0.004099 -0.025349 1.14054 3.01448 22.50413 -0.028190 -0.009882 -0.006342 4.46289 -0.13396 20.55504 0.005872 0.004099 -0.025349 4.74578 7.96478 22.50413 -0.028190 -0.009882 -0.006342 1.82259 5.97482 19.97383 -0.039632 0.024593 0.015369 1.69458 1.93335 21.52514 -0.006998 -0.039315 0.020742 5.42782 1.02452 19.97383 -0.039632 0.024593 0.015369 5.29982 6.88365 21.52514 -0.006998 -0.039315 0.020742 2.61055 5.42869 23.59114 0.032120 0.013395 0.014890 2.40788 3.14390 18.88566 0.037911 -0.034118 -0.041030 6.21579 0.47839 23.59114 0.032120 0.013395 0.014890 6.01312 8.09420 18.88566 0.037911 -0.034118 -0.041030 0.32113 -0.36227 23.74080 -0.014740 -0.012935 0.021156 0.40267 7.85303 18.97513 -0.029440 0.004313 -0.013337 3.92637 4.58803 23.74080 -0.014740 -0.012935 0.021156 4.00791 2.90274 18.97513 -0.029440 0.004313 -0.013337 ----------------------------------------------------------------------------------- total drift: -0.006960 0.001712 0.000089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5335901083 eV energy without entropy= -504.5176641450 energy(sigma->0) = -504.52562713 d Force = 0.3654180E-02[ 0.230E-02, 0.501E-02] d Energy = 0.3679284E-02-0.251E-04 d Force =-0.5572119E+01[-0.555E+01,-0.559E+01] d Ewald =-0.5572116E+01-0.242E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003679 1 .order -0.003654 -0.005013 -0.002296 (g-gl).g = 0.189E-01 g.g = 0.189E-01 gl.gl = 0.213E-01 g(Force) = 0.189E-01 g(Stress)= 0.000E+00 ortho =-0.235E-03 gamma = 0.88872 trial = 0.26772 opt step = 0.49389 (harmonic = 0.49389) maximal distance =0.00813599 next E = -504.534535 (d E = -0.00462) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6579759E-03 (-0.9695719E-01) number of electron 319.9999999 magnetization augmentation part 24.2831579 magnetization free energy = -0.499316350072E+03 energy without entropy= -0.499300898110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1883633E-02 (-0.1926975E-02) number of electron 319.9999999 magnetization augmentation part 24.2753212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 0.9727 free energy = -0.499318233705E+03 energy without entropy= -0.499300811083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1319803E-02 (-0.1151762E-03) number of electron 319.9999999 magnetization augmentation part 24.3008110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.1965 0.2375 free energy = -0.499319553508E+03 energy without entropy= -0.499310043953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1593101E-02 (-0.7267348E-04) number of electron 319.9999999 magnetization augmentation part 24.2803339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.9967 1.0005 0.2183 free energy = -0.499317960407E+03 energy without entropy= -0.499301793505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1209392E-04 (-0.3662298E-04) number of electron 319.9999999 magnetization augmentation part 24.2816841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.1104 0.2186 0.9854 0.5752 free energy = -0.499317972501E+03 energy without entropy= -0.499302097414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1619641E-04 (-0.5407274E-04) number of electron 319.9999999 magnetization augmentation part 24.2815445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 2.2625 0.9976 0.9976 0.2213 0.2089 free energy = -0.499317988697E+03 energy without entropy= -0.499302113724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2163512E-04 (-0.1868003E-04) number of electron 319.9999999 magnetization augmentation part 24.2816913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 2.4070 1.2493 1.2493 0.8616 0.2191 0.2059 free energy = -0.499317967062E+03 energy without entropy= -0.499302136256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3668392E-06 (-0.5767794E-06) number of electron 319.9999999 magnetization augmentation part 24.2816913 magnetization free energy = -0.499317967429E+03 energy without entropy= -0.499302158884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5405 2 -41.5405 3 -44.4936 4 -44.4936 5 -99.8698 6 -96.0166 7 -99.8698 8 -96.0163 9 -79.6150 10 -75.7073 11 -79.6150 12 -75.7072 13 -79.8710 14 -75.3369 15 -79.8710 16 -75.3370 17 -79.2101 18 -76.1611 19 -79.2101 20 -76.1610 21 -79.5738 22 -75.9455 23 -79.5738 24 -75.9456 25 -78.3922 26 -77.0422 27 -78.3922 28 -77.0422 29 -78.7131 30 -76.5244 31 -78.7131 32 -76.5244 33 -77.4646 34 -77.3894 35 -77.4646 36 -77.3893 37 -80.5408 38 -80.5297 39 -80.5408 40 -80.5297 41 -80.5020 42 -80.8377 43 -80.5020 44 -80.8377 45 -81.7525 46 -79.8331 47 -81.7525 48 -79.8331 49 -42.3396 50 -39.5834 51 -42.3396 52 -39.5835 53 -42.1240 54 -40.1328 55 -42.1240 56 -40.1328 57 -42.4090 58 -39.7996 59 -42.4089 60 -39.7996 61 -42.4955 62 -39.7164 63 -42.4955 64 -39.7163 65 -41.1712 66 -39.6107 67 -41.1712 68 -39.6106 69 -40.1993 70 -41.1470 71 -40.1994 72 -41.1470 73 -43.3426 74 -44.0766 75 -43.3426 76 -44.0766 77 -43.8319 78 -43.7085 79 -43.8319 80 -43.7085 81 -43.5478 82 -44.9529 83 -43.5478 84 -44.9529 85 -43.4671 86 -43.8220 87 -43.4671 88 -43.8220 89 -45.5971 90 -43.2414 91 -45.5971 92 -43.2414 93 -45.4809 94 -43.0961 95 -45.4809 96 -43.0961 E-fermi : -1.8413 XC(G=0): -4.3172 alpha+bet : -3.1374 Fermi energy: -1.8412681025 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3039 2.00000 2 -28.2872 2.00000 3 -26.4282 2.00000 4 -26.4214 2.00000 5 -25.6191 2.00000 6 -25.5795 2.00000 7 -25.3384 2.00000 8 -25.3278 2.00000 9 -25.2293 2.00000 10 -25.0425 2.00000 11 -24.9247 2.00000 12 -24.9100 2.00000 13 -24.4991 2.00000 14 -24.4925 2.00000 15 -24.4325 2.00000 16 -24.4126 2.00000 17 -24.1623 2.00000 18 -24.1401 2.00000 19 -24.1158 2.00000 20 -24.0891 2.00000 21 -23.9712 2.00000 22 -23.8548 2.00000 23 -23.4414 2.00000 24 -23.4280 2.00000 25 -23.1537 2.00000 26 -23.1394 2.00000 27 -22.1766 2.00000 28 -22.1671 2.00000 29 -21.8272 2.00000 30 -21.8250 2.00000 31 -21.5761 2.00000 32 -21.4877 2.00000 33 -21.2175 2.00000 34 -21.1274 2.00000 35 -20.3495 2.00000 36 -20.3244 2.00000 37 -20.2656 2.00000 38 -20.2290 2.00000 39 -20.1317 2.00000 40 -20.0348 2.00000 41 -14.6348 2.00000 42 -14.2995 2.00000 43 -14.2813 2.00000 44 -14.2132 2.00000 45 -13.6399 2.00000 46 -13.4797 2.00000 47 -13.3135 2.00000 48 -13.2543 2.00000 49 -13.1456 2.00000 50 -12.8147 2.00000 51 -12.7690 2.00000 52 -12.6625 2.00000 53 -12.5466 2.00000 54 -12.5234 2.00000 55 -11.8639 2.00000 56 -11.7138 2.00000 57 -11.5916 2.00000 58 -11.4674 2.00000 59 -11.3843 2.00000 60 -11.3390 2.00000 61 -11.2729 2.00000 62 -11.2611 2.00000 63 -11.1669 2.00000 64 -10.9847 2.00000 65 -10.8396 2.00000 66 -10.8352 2.00000 67 -10.6083 2.00000 68 -10.6009 2.00000 69 -10.4772 2.00000 70 -10.3439 2.00000 71 -10.2036 2.00000 72 -10.0830 2.00000 73 -10.0068 2.00000 74 -9.9575 2.00000 75 -9.9176 2.00000 76 -9.8898 2.00000 77 -9.8846 2.00000 78 -9.7441 2.00000 79 -9.6167 2.00000 80 -9.5913 2.00000 81 -9.5707 2.00000 82 -9.4671 2.00000 83 -9.4305 2.00000 84 -9.3708 2.00000 85 -9.1396 2.00000 86 -8.6915 2.00000 87 -8.6537 2.00000 88 -8.5335 2.00000 89 -8.5210 2.00000 90 -8.3852 2.00000 91 -8.3368 2.00000 92 -8.3026 2.00000 93 -8.2348 2.00000 94 -8.1989 2.00000 95 -8.1540 2.00000 96 -8.1378 2.00000 97 -8.0293 2.00000 98 -8.0195 2.00000 99 -7.9046 2.00000 100 -7.8170 2.00000 101 -7.7891 2.00000 102 -7.7376 2.00000 103 -7.7078 2.00000 104 -7.6918 2.00000 105 -7.6538 2.00000 106 -7.6447 2.00000 107 -7.6053 2.00000 108 -7.5578 2.00000 109 -7.5515 2.00000 110 -7.5345 2.00000 111 -7.5101 2.00000 112 -7.4868 2.00000 113 -7.4588 2.00000 114 -7.2650 2.00000 115 -7.0942 2.00000 116 -6.9538 2.00000 117 -6.7943 2.00000 118 -6.7906 2.00000 119 -6.7078 2.00000 120 -6.6913 2.00000 121 -6.6381 2.00000 122 -6.6174 2.00000 123 -6.5121 2.00000 124 -6.4077 2.00000 125 -6.2739 2.00000 126 -6.1140 2.00000 127 -6.0214 2.00000 128 -6.0026 2.00000 129 -5.9212 2.00000 130 -5.9164 2.00000 131 -5.8822 2.00000 132 -5.8097 2.00000 133 -5.5188 2.00000 134 -5.4472 2.00000 135 -5.2611 2.00000 136 -5.2427 2.00000 137 -4.9957 2.00000 138 -4.9407 2.00000 139 -4.8657 2.00000 140 -4.7074 2.00000 141 -4.5563 2.00000 142 -4.4260 2.00000 143 -4.4008 2.00000 144 -4.3171 2.00000 145 -4.2166 2.00000 146 -4.1699 2.00000 147 -3.9384 2.00000 148 -3.9003 2.00000 149 -3.7800 2.00000 150 -3.7676 2.00000 151 -3.6847 2.00000 152 -3.6730 2.00000 153 -3.4586 2.00000 154 -3.4042 2.00000 155 -2.4787 2.00000 156 -2.3946 2.00000 157 -2.2191 2.00000 158 -2.1318 2.00000 159 -1.9180 1.97009 160 -1.8860 1.79426 161 -1.8366 0.89548 162 -0.7091 0.00000 163 -0.0223 0.00000 164 -0.0110 0.00000 165 0.6536 0.00000 166 0.9771 0.00000 167 1.4020 0.00000 168 1.5653 0.00000 169 1.7378 0.00000 170 1.7558 0.00000 171 2.0488 0.00000 172 2.1288 0.00000 173 2.4278 0.00000 174 2.4672 0.00000 175 2.6461 0.00000 176 2.7201 0.00000 177 2.7676 0.00000 178 2.8335 0.00000 179 2.9610 0.00000 180 3.0607 0.00000 181 3.0702 0.00000 182 3.1494 0.00000 183 3.1523 0.00000 184 3.3400 0.00000 185 3.3487 0.00000 186 3.4620 0.00000 187 3.5194 0.00000 188 3.6203 0.00000 189 3.6372 0.00000 190 3.7837 0.00000 191 3.7987 0.00000 192 3.9896 0.00000 193 4.0011 0.00000 194 4.1727 0.00000 195 4.2023 0.00000 196 4.2273 0.00000 197 4.2599 0.00000 198 4.3612 0.00000 199 4.4846 0.00000 200 4.4957 0.00000 201 4.6130 0.00000 202 4.7474 0.00000 203 4.9278 0.00000 204 4.9741 0.00000 205 4.9899 0.00000 206 5.0043 0.00000 207 5.1067 0.00000 208 5.1849 0.00000 209 5.3070 0.00000 210 5.3084 0.00000 211 5.3604 0.00000 212 5.4142 0.00000 213 5.4911 0.00000 214 5.5547 0.00000 215 5.5812 0.00000 216 5.6368 0.00000 217 5.7022 0.00000 218 5.7108 0.00000 219 5.7689 0.00000 220 5.8139 0.00000 221 5.8323 0.00000 222 5.8730 0.00000 223 5.9553 0.00000 224 6.0230 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2977 2.00000 2 -28.2893 2.00000 3 -26.4264 2.00000 4 -26.4230 2.00000 5 -25.6094 2.00000 6 -25.5895 2.00000 7 -25.3405 2.00000 8 -25.3348 2.00000 9 -25.1849 2.00000 10 -25.0881 2.00000 11 -24.9343 2.00000 12 -24.9255 2.00000 13 -24.5397 2.00000 14 -24.5338 2.00000 15 -24.4268 2.00000 16 -24.4168 2.00000 17 -24.1973 2.00000 18 -24.1920 2.00000 19 -24.0299 2.00000 20 -24.0081 2.00000 21 -23.9197 2.00000 22 -23.8500 2.00000 23 -23.4412 2.00000 24 -23.4345 2.00000 25 -23.1489 2.00000 26 -23.1415 2.00000 27 -22.1719 2.00000 28 -22.1667 2.00000 29 -21.8509 2.00000 30 -21.8481 2.00000 31 -21.5352 2.00000 32 -21.4896 2.00000 33 -21.1917 2.00000 34 -21.1498 2.00000 35 -20.3304 2.00000 36 -20.3202 2.00000 37 -20.2799 2.00000 38 -20.2584 2.00000 39 -20.0975 2.00000 40 -20.0504 2.00000 41 -14.6111 2.00000 42 -14.4312 2.00000 43 -14.2924 2.00000 44 -14.2854 2.00000 45 -13.6324 2.00000 46 -13.5386 2.00000 47 -13.3075 2.00000 48 -13.2593 2.00000 49 -12.9963 2.00000 50 -12.9955 2.00000 51 -12.8805 2.00000 52 -12.7357 2.00000 53 -12.4861 2.00000 54 -12.3635 2.00000 55 -11.8291 2.00000 56 -11.7927 2.00000 57 -11.4978 2.00000 58 -11.4571 2.00000 59 -11.2979 2.00000 60 -11.2803 2.00000 61 -11.1852 2.00000 62 -11.1769 2.00000 63 -11.0749 2.00000 64 -10.9605 2.00000 65 -10.8185 2.00000 66 -10.7329 2.00000 67 -10.7065 2.00000 68 -10.6266 2.00000 69 -10.5102 2.00000 70 -10.4199 2.00000 71 -10.1546 2.00000 72 -10.0492 2.00000 73 -9.9691 2.00000 74 -9.9592 2.00000 75 -9.9442 2.00000 76 -9.8762 2.00000 77 -9.7889 2.00000 78 -9.7699 2.00000 79 -9.6995 2.00000 80 -9.6418 2.00000 81 -9.5392 2.00000 82 -9.4482 2.00000 83 -9.4278 2.00000 84 -9.3339 2.00000 85 -9.1052 2.00000 86 -8.8181 2.00000 87 -8.6534 2.00000 88 -8.5532 2.00000 89 -8.5129 2.00000 90 -8.4093 2.00000 91 -8.3485 2.00000 92 -8.3213 2.00000 93 -8.2189 2.00000 94 -8.1888 2.00000 95 -8.0947 2.00000 96 -8.0821 2.00000 97 -7.9931 2.00000 98 -7.9911 2.00000 99 -7.9405 2.00000 100 -7.9122 2.00000 101 -7.8440 2.00000 102 -7.8263 2.00000 103 -7.7734 2.00000 104 -7.7264 2.00000 105 -7.6996 2.00000 106 -7.6229 2.00000 107 -7.6091 2.00000 108 -7.5485 2.00000 109 -7.5386 2.00000 110 -7.5186 2.00000 111 -7.4675 2.00000 112 -7.4673 2.00000 113 -7.4380 2.00000 114 -7.3740 2.00000 115 -7.0161 2.00000 116 -6.9820 2.00000 117 -6.7928 2.00000 118 -6.7811 2.00000 119 -6.6915 2.00000 120 -6.6682 2.00000 121 -6.6639 2.00000 122 -6.6391 2.00000 123 -6.3927 2.00000 124 -6.3826 2.00000 125 -6.2243 2.00000 126 -6.1587 2.00000 127 -6.1230 2.00000 128 -6.0585 2.00000 129 -5.9237 2.00000 130 -5.9207 2.00000 131 -5.8962 2.00000 132 -5.8953 2.00000 133 -5.5462 2.00000 134 -5.4909 2.00000 135 -5.2463 2.00000 136 -5.2287 2.00000 137 -4.9923 2.00000 138 -4.9673 2.00000 139 -4.8636 2.00000 140 -4.7887 2.00000 141 -4.5152 2.00000 142 -4.4614 2.00000 143 -4.3397 2.00000 144 -4.2977 2.00000 145 -4.2277 2.00000 146 -4.2251 2.00000 147 -3.9242 2.00000 148 -3.9184 2.00000 149 -3.7713 2.00000 150 -3.7528 2.00000 151 -3.6995 2.00000 152 -3.6873 2.00000 153 -3.4350 2.00000 154 -3.4062 2.00000 155 -2.4496 2.00000 156 -2.4086 2.00000 157 -2.1937 2.00000 158 -2.1511 2.00000 159 -1.9162 1.96594 160 -1.9001 1.90412 161 -1.4915 0.00000 162 -0.7422 0.00000 163 -0.1242 0.00000 164 0.2431 0.00000 165 0.4553 0.00000 166 0.7777 0.00000 167 1.1659 0.00000 168 1.4823 0.00000 169 1.5479 0.00000 170 1.9268 0.00000 171 2.1328 0.00000 172 2.3130 0.00000 173 2.3795 0.00000 174 2.5580 0.00000 175 2.6097 0.00000 176 2.7103 0.00000 177 2.8343 0.00000 178 2.8478 0.00000 179 3.0769 0.00000 180 3.1110 0.00000 181 3.2064 0.00000 182 3.2655 0.00000 183 3.2980 0.00000 184 3.3626 0.00000 185 3.3637 0.00000 186 3.3913 0.00000 187 3.5173 0.00000 188 3.6742 0.00000 189 3.7801 0.00000 190 3.7888 0.00000 191 3.8407 0.00000 192 3.9055 0.00000 193 4.0210 0.00000 194 4.1075 0.00000 195 4.1502 0.00000 196 4.3158 0.00000 197 4.4546 0.00000 198 4.4831 0.00000 199 4.5046 0.00000 200 4.5890 0.00000 201 4.6611 0.00000 202 4.6855 0.00000 203 4.7915 0.00000 204 4.7922 0.00000 205 4.8353 0.00000 206 5.0049 0.00000 207 5.0517 0.00000 208 5.1633 0.00000 209 5.1647 0.00000 210 5.2525 0.00000 211 5.3860 0.00000 212 5.4233 0.00000 213 5.4501 0.00000 214 5.5088 0.00000 215 5.5773 0.00000 216 5.6017 0.00000 217 5.6761 0.00000 218 5.7396 0.00000 219 5.7927 0.00000 220 5.7954 0.00000 221 5.9045 0.00000 222 5.9303 0.00000 223 6.0012 0.00000 224 6.0655 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2956 2.00000 2 -28.2956 2.00000 3 -26.4248 2.00000 4 -26.4248 2.00000 5 -25.5963 2.00000 6 -25.5963 2.00000 7 -25.3651 2.00000 8 -25.3651 2.00000 9 -25.0874 2.00000 10 -25.0874 2.00000 11 -24.9396 2.00000 12 -24.9396 2.00000 13 -24.4964 2.00000 14 -24.4964 2.00000 15 -24.4227 2.00000 16 -24.4225 2.00000 17 -24.1571 2.00000 18 -24.1571 2.00000 19 -24.1000 2.00000 20 -24.1000 2.00000 21 -23.9052 2.00000 22 -23.9052 2.00000 23 -23.4350 2.00000 24 -23.4350 2.00000 25 -23.1472 2.00000 26 -23.1472 2.00000 27 -22.1722 2.00000 28 -22.1722 2.00000 29 -21.8266 2.00000 30 -21.8266 2.00000 31 -21.5306 2.00000 32 -21.5305 2.00000 33 -21.1762 2.00000 34 -21.1761 2.00000 35 -20.3338 2.00000 36 -20.3338 2.00000 37 -20.2477 2.00000 38 -20.2476 2.00000 39 -20.0828 2.00000 40 -20.0826 2.00000 41 -14.4791 2.00000 42 -14.4791 2.00000 43 -14.2889 2.00000 44 -14.2889 2.00000 45 -13.4032 2.00000 46 -13.4032 2.00000 47 -13.3261 2.00000 48 -13.3261 2.00000 49 -13.0324 2.00000 50 -13.0324 2.00000 51 -12.7477 2.00000 52 -12.7477 2.00000 53 -12.5728 2.00000 54 -12.5728 2.00000 55 -11.6842 2.00000 56 -11.6842 2.00000 57 -11.5361 2.00000 58 -11.5361 2.00000 59 -11.3927 2.00000 60 -11.3927 2.00000 61 -11.2349 2.00000 62 -11.2349 2.00000 63 -11.0932 2.00000 64 -11.0932 2.00000 65 -10.7677 2.00000 66 -10.7677 2.00000 67 -10.6648 2.00000 68 -10.6648 2.00000 69 -10.5524 2.00000 70 -10.5524 2.00000 71 -10.1023 2.00000 72 -10.1023 2.00000 73 -9.9868 2.00000 74 -9.9868 2.00000 75 -9.8648 2.00000 76 -9.8648 2.00000 77 -9.6710 2.00000 78 -9.6710 2.00000 79 -9.6206 2.00000 80 -9.6206 2.00000 81 -9.5850 2.00000 82 -9.5850 2.00000 83 -9.4373 2.00000 84 -9.4373 2.00000 85 -8.9573 2.00000 86 -8.9573 2.00000 87 -8.5795 2.00000 88 -8.5795 2.00000 89 -8.4135 2.00000 90 -8.4135 2.00000 91 -8.3137 2.00000 92 -8.3137 2.00000 93 -8.2577 2.00000 94 -8.2577 2.00000 95 -8.1113 2.00000 96 -8.1113 2.00000 97 -8.0044 2.00000 98 -8.0044 2.00000 99 -7.8698 2.00000 100 -7.8698 2.00000 101 -7.7957 2.00000 102 -7.7957 2.00000 103 -7.6412 2.00000 104 -7.6412 2.00000 105 -7.6162 2.00000 106 -7.6162 2.00000 107 -7.5713 2.00000 108 -7.5712 2.00000 109 -7.5401 2.00000 110 -7.5401 2.00000 111 -7.5340 2.00000 112 -7.5340 2.00000 113 -7.3874 2.00000 114 -7.3874 2.00000 115 -7.0736 2.00000 116 -7.0735 2.00000 117 -6.8490 2.00000 118 -6.8489 2.00000 119 -6.6792 2.00000 120 -6.6792 2.00000 121 -6.6237 2.00000 122 -6.6237 2.00000 123 -6.4258 2.00000 124 -6.4258 2.00000 125 -6.1248 2.00000 126 -6.1248 2.00000 127 -6.0601 2.00000 128 -6.0601 2.00000 129 -5.9237 2.00000 130 -5.9237 2.00000 131 -5.8461 2.00000 132 -5.8461 2.00000 133 -5.4712 2.00000 134 -5.4712 2.00000 135 -5.2610 2.00000 136 -5.2610 2.00000 137 -4.9679 2.00000 138 -4.9679 2.00000 139 -4.7683 2.00000 140 -4.7683 2.00000 141 -4.4838 2.00000 142 -4.4838 2.00000 143 -4.3550 2.00000 144 -4.3550 2.00000 145 -4.2294 2.00000 146 -4.2294 2.00000 147 -3.9188 2.00000 148 -3.9187 2.00000 149 -3.7512 2.00000 150 -3.7512 2.00000 151 -3.7056 2.00000 152 -3.7055 2.00000 153 -3.4263 2.00000 154 -3.4263 2.00000 155 -2.4318 2.00000 156 -2.4317 2.00000 157 -2.1750 2.00000 158 -2.1749 2.00000 159 -1.9051 1.92882 160 -1.9050 1.92863 161 -1.4480 0.00000 162 -1.4480 0.00000 163 0.3408 0.00000 164 0.3408 0.00000 165 0.9866 0.00000 166 0.9866 0.00000 167 1.1741 0.00000 168 1.1741 0.00000 169 1.5994 0.00000 170 1.5994 0.00000 171 1.9192 0.00000 172 1.9192 0.00000 173 2.4066 0.00000 174 2.4066 0.00000 175 2.7797 0.00000 176 2.7797 0.00000 177 2.8936 0.00000 178 2.8936 0.00000 179 3.1319 0.00000 180 3.1319 0.00000 181 3.1684 0.00000 182 3.1684 0.00000 183 3.2598 0.00000 184 3.2598 0.00000 185 3.4136 0.00000 186 3.4136 0.00000 187 3.6200 0.00000 188 3.6200 0.00000 189 3.7258 0.00000 190 3.7258 0.00000 191 3.9362 0.00000 192 3.9362 0.00000 193 4.2267 0.00000 194 4.2267 0.00000 195 4.2483 0.00000 196 4.2483 0.00000 197 4.3428 0.00000 198 4.3428 0.00000 199 4.4586 0.00000 200 4.4586 0.00000 201 4.6702 0.00000 202 4.6703 0.00000 203 4.7920 0.00000 204 4.7920 0.00000 205 4.9262 0.00000 206 4.9262 0.00000 207 5.0181 0.00000 208 5.0181 0.00000 209 5.0633 0.00000 210 5.0633 0.00000 211 5.2900 0.00000 212 5.2901 0.00000 213 5.4710 0.00000 214 5.4710 0.00000 215 5.6186 0.00000 216 5.6186 0.00000 217 5.6695 0.00000 218 5.6696 0.00000 219 5.7409 0.00000 220 5.7409 0.00000 221 5.8623 0.00000 222 5.8623 0.00000 223 5.9090 0.00000 224 5.9091 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2943 2.00000 2 -28.2926 2.00000 3 -26.4252 2.00000 4 -26.4241 2.00000 5 -25.6045 2.00000 6 -25.5844 2.00000 7 -25.3741 2.00000 8 -25.3643 2.00000 9 -25.0853 2.00000 10 -25.0848 2.00000 11 -24.9745 2.00000 12 -24.9275 2.00000 13 -24.5476 2.00000 14 -24.5399 2.00000 15 -24.4222 2.00000 16 -24.4215 2.00000 17 -24.1971 2.00000 18 -24.1932 2.00000 19 -24.0363 2.00000 20 -23.9908 2.00000 21 -23.9179 2.00000 22 -23.8555 2.00000 23 -23.4383 2.00000 24 -23.4371 2.00000 25 -23.1519 2.00000 26 -23.1389 2.00000 27 -22.1709 2.00000 28 -22.1679 2.00000 29 -21.8576 2.00000 30 -21.8451 2.00000 31 -21.5269 2.00000 32 -21.4870 2.00000 33 -21.2042 2.00000 34 -21.1441 2.00000 35 -20.3316 2.00000 36 -20.3202 2.00000 37 -20.2810 2.00000 38 -20.2565 2.00000 39 -20.0990 2.00000 40 -20.0483 2.00000 41 -14.5644 2.00000 42 -14.5126 2.00000 43 -14.2947 2.00000 44 -14.2844 2.00000 45 -13.5436 2.00000 46 -13.4120 2.00000 47 -13.3308 2.00000 48 -13.3047 2.00000 49 -13.0893 2.00000 50 -13.0463 2.00000 51 -12.8636 2.00000 52 -12.7644 2.00000 53 -12.5394 2.00000 54 -12.3622 2.00000 55 -11.7128 2.00000 56 -11.6417 2.00000 57 -11.5250 2.00000 58 -11.5213 2.00000 59 -11.3960 2.00000 60 -11.2404 2.00000 61 -11.2397 2.00000 62 -11.1388 2.00000 63 -11.0069 2.00000 64 -11.0067 2.00000 65 -10.8181 2.00000 66 -10.7614 2.00000 67 -10.7149 2.00000 68 -10.6181 2.00000 69 -10.5429 2.00000 70 -10.4604 2.00000 71 -10.0827 2.00000 72 -10.0244 2.00000 73 -9.9783 2.00000 74 -9.9508 2.00000 75 -9.9240 2.00000 76 -9.8967 2.00000 77 -9.7932 2.00000 78 -9.7151 2.00000 79 -9.6975 2.00000 80 -9.5826 2.00000 81 -9.5721 2.00000 82 -9.5177 2.00000 83 -9.4195 2.00000 84 -9.3379 2.00000 85 -9.0249 2.00000 86 -9.0241 2.00000 87 -8.6670 2.00000 88 -8.5183 2.00000 89 -8.4828 2.00000 90 -8.4308 2.00000 91 -8.3932 2.00000 92 -8.3200 2.00000 93 -8.2032 2.00000 94 -8.1680 2.00000 95 -8.1311 2.00000 96 -8.0572 2.00000 97 -8.0081 2.00000 98 -7.9704 2.00000 99 -7.9505 2.00000 100 -7.9059 2.00000 101 -7.8214 2.00000 102 -7.7786 2.00000 103 -7.6962 2.00000 104 -7.6951 2.00000 105 -7.6596 2.00000 106 -7.6483 2.00000 107 -7.5682 2.00000 108 -7.5631 2.00000 109 -7.5352 2.00000 110 -7.5178 2.00000 111 -7.4735 2.00000 112 -7.4548 2.00000 113 -7.4221 2.00000 114 -7.3953 2.00000 115 -7.1177 2.00000 116 -7.0578 2.00000 117 -6.8789 2.00000 118 -6.7975 2.00000 119 -6.6878 2.00000 120 -6.6560 2.00000 121 -6.6415 2.00000 122 -6.5623 2.00000 123 -6.4436 2.00000 124 -6.2810 2.00000 125 -6.1956 2.00000 126 -6.1720 2.00000 127 -6.1469 2.00000 128 -6.1096 2.00000 129 -5.9378 2.00000 130 -5.9216 2.00000 131 -5.8921 2.00000 132 -5.8864 2.00000 133 -5.5695 2.00000 134 -5.4513 2.00000 135 -5.2302 2.00000 136 -5.2276 2.00000 137 -4.9799 2.00000 138 -4.9718 2.00000 139 -4.8317 2.00000 140 -4.8259 2.00000 141 -4.5083 2.00000 142 -4.4657 2.00000 143 -4.3596 2.00000 144 -4.3017 2.00000 145 -4.2261 2.00000 146 -4.2096 2.00000 147 -3.9319 2.00000 148 -3.9064 2.00000 149 -3.7905 2.00000 150 -3.7435 2.00000 151 -3.7194 2.00000 152 -3.6807 2.00000 153 -3.4227 2.00000 154 -3.4080 2.00000 155 -2.4657 2.00000 156 -2.4042 2.00000 157 -2.1932 2.00000 158 -2.1426 2.00000 159 -1.9080 1.94072 160 -1.9055 1.93059 161 -1.1764 0.00000 162 -1.1456 0.00000 163 -0.1800 0.00000 164 0.0021 0.00000 165 0.7883 0.00000 166 0.9643 0.00000 167 1.2721 0.00000 168 1.6256 0.00000 169 1.7380 0.00000 170 1.8118 0.00000 171 1.9942 0.00000 172 2.0348 0.00000 173 2.4706 0.00000 174 2.5481 0.00000 175 2.5777 0.00000 176 2.7550 0.00000 177 2.7979 0.00000 178 2.8511 0.00000 179 2.9720 0.00000 180 3.0296 0.00000 181 3.1906 0.00000 182 3.2306 0.00000 183 3.2996 0.00000 184 3.3286 0.00000 185 3.3692 0.00000 186 3.3862 0.00000 187 3.5523 0.00000 188 3.6098 0.00000 189 3.6622 0.00000 190 3.7464 0.00000 191 3.8572 0.00000 192 3.8876 0.00000 193 4.0321 0.00000 194 4.1693 0.00000 195 4.2799 0.00000 196 4.3239 0.00000 197 4.4098 0.00000 198 4.4942 0.00000 199 4.5145 0.00000 200 4.5147 0.00000 201 4.7166 0.00000 202 4.7964 0.00000 203 4.8069 0.00000 204 4.9095 0.00000 205 4.9421 0.00000 206 5.0149 0.00000 207 5.0443 0.00000 208 5.0868 0.00000 209 5.2476 0.00000 210 5.2598 0.00000 211 5.3214 0.00000 212 5.4156 0.00000 213 5.4650 0.00000 214 5.4902 0.00000 215 5.5464 0.00000 216 5.5832 0.00000 217 5.6660 0.00000 218 5.6704 0.00000 219 5.7276 0.00000 220 5.7892 0.00000 221 5.7930 0.00000 222 5.9052 0.00000 223 5.9320 0.00000 224 5.9656 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 -0.000 0.007 -0.004 9.683 30.958 -0.000 0.012 -0.007 -0.000 0.025 -0.015 -0.000 -0.000 6.916 0.000 -0.000 10.350 0.001 -0.001 0.002 0.012 0.000 6.917 0.001 0.001 10.352 0.001 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.001 10.350 -0.000 -0.000 10.350 0.001 -0.001 14.568 0.001 -0.001 0.007 0.025 0.001 10.352 0.001 0.001 14.571 0.003 -0.004 -0.015 -0.001 0.001 10.350 -0.001 0.003 14.567 -0.001 -0.001 -0.004 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.008 -0.000 0.000 0.009 -0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 -0.002 -0.043 0.026 -0.000 0.005 -0.004 0.008 0.008 -0.010 -0.015 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.002 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.021 -0.011 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.002 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.021 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289278 Edisp (eV): -5.21661 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78542.70825 78667.31007-85193.98831 -285.49902 566.24091 99.86137 Hartree 83340.14066 83582.08174-77627.86728 -110.09765 259.36360 78.38579 E(xc) -1469.90167 -1470.54757 -1472.73807 -0.98436 1.60709 0.14658 Local ************************158487.35970 351.55941 -747.94075 -179.59856 n-local -844.26217 -838.07358 -851.78994 -2.06470 2.52780 1.01559 augment 206.01799 211.77313 218.04584 2.78911 -5.17435 0.19305 Kinetic 6053.81782 6122.37806 6231.56740 43.80329 -76.78021 0.54940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70620 -6.75651 -5.76608 0.03553 0.16364 -0.03343 ------------------------------------------------------------------------------------- Total 2.64833 -2.85534 -2.43810 -0.45839 0.00773 0.51980 in kB 2.28604 -2.46473 -2.10458 -0.39568 0.00667 0.44869 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.426E+01 -.277E+01 0.147E+03 -.341E+01 0.275E+01 -.149E+03 -.933E+00 0.440E-01 0.148E+01 0.125E-04 -.194E-03 0.714E-03 0.426E+01 -.277E+01 0.147E+03 -.341E+01 0.275E+01 -.149E+03 -.933E+00 0.440E-01 0.148E+01 -.370E-04 0.451E-04 0.745E-03 0.347E+01 -.191E+01 -.281E+03 -.363E+01 0.134E+01 0.280E+03 0.211E+00 0.623E+00 0.130E+01 0.141E-04 -.479E-04 0.107E-02 0.347E+01 -.191E+01 -.281E+03 -.363E+01 0.134E+01 0.280E+03 0.211E+00 0.623E+00 0.130E+01 0.138E-04 -.444E-04 0.107E-02 -.552E+01 -.119E+02 -.286E+03 0.473E+01 0.136E+02 0.281E+03 0.798E+00 -.178E+01 0.550E+01 -.322E-03 0.839E-03 0.112E-02 0.456E+01 0.866E+01 0.990E+03 -.607E+01 -.109E+02 -.996E+03 0.158E+01 0.239E+01 0.633E+01 -.752E-03 -.146E-02 0.276E-02 -.552E+01 -.119E+02 -.286E+03 0.473E+01 0.136E+02 0.281E+03 0.798E+00 -.178E+01 0.550E+01 -.317E-03 0.870E-03 0.116E-02 0.456E+01 0.866E+01 0.990E+03 -.607E+01 -.109E+02 -.996E+03 0.158E+01 0.239E+01 0.633E+01 -.683E-03 -.153E-02 0.142E-02 -.187E+03 0.108E+03 -.198E+03 0.222E+03 -.129E+03 0.190E+03 -.357E+02 0.212E+02 0.855E+01 0.900E-03 0.546E-03 0.115E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 0.560E-03 -.231E-02 0.258E-03 -.187E+03 0.108E+03 -.198E+03 0.222E+03 -.129E+03 0.190E+03 -.357E+02 0.212E+02 0.855E+01 0.900E-03 0.542E-03 0.110E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.312E+02 -.300E+02 0.143E+02 -.663E-03 -.446E-03 0.388E-03 -.335E+02 -.102E+03 -.825E+03 0.371E+02 0.115E+03 0.857E+03 -.352E+01 -.131E+02 -.319E+02 -.696E-04 0.707E-03 0.161E-02 -.885E+00 0.218E+03 0.127E+04 0.898E+00 -.257E+03 -.131E+04 -.204E-01 0.385E+02 0.377E+02 -.103E-04 -.909E-03 0.299E-03 -.335E+02 -.102E+03 -.825E+03 0.371E+02 0.115E+03 0.857E+03 -.352E+01 -.131E+02 -.319E+02 -.686E-04 0.725E-03 0.161E-02 -.885E+00 0.218E+03 0.127E+04 0.898E+00 -.257E+03 -.131E+04 -.204E-01 0.385E+02 0.377E+02 0.167E-03 0.116E-02 0.180E-02 0.474E+01 -.188E+03 0.836E+02 -.662E+01 0.225E+03 -.118E+03 0.193E+01 -.365E+02 0.347E+02 -.604E-03 -.719E-03 0.201E-03 0.568E+02 0.114E+03 0.500E+03 -.627E+02 -.129E+03 -.470E+03 0.591E+01 0.142E+02 -.299E+02 -.251E-03 -.126E-02 0.261E-02 0.474E+01 -.188E+03 0.836E+02 -.662E+01 0.225E+03 -.118E+03 0.193E+01 -.365E+02 0.347E+02 -.586E-03 -.624E-03 0.216E-03 0.568E+02 0.114E+03 0.500E+03 -.627E+02 -.129E+03 -.470E+03 0.591E+01 0.142E+02 -.299E+02 0.790E-04 -.337E-03 0.893E-03 0.176E+03 0.144E+03 -.253E+03 -.209E+03 -.170E+03 0.248E+03 0.327E+02 0.268E+02 0.479E+01 -.608E-03 -.473E-03 0.247E-02 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.354E+02 -.179E+02 0.657E+01 0.594E-03 0.301E-03 0.179E-02 0.176E+03 0.144E+03 -.253E+03 -.209E+03 -.170E+03 0.248E+03 0.327E+02 0.268E+02 0.479E+01 -.601E-03 -.467E-03 0.253E-02 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.354E+02 -.179E+02 0.657E+01 -.725E-03 -.728E-03 0.146E-02 -.225E+02 -.243E+02 0.236E+03 0.148E+02 0.260E+02 -.275E+03 0.767E+01 -.176E+01 0.394E+02 -.189E-02 0.144E-02 0.368E-02 0.275E+02 0.370E+02 0.574E+03 -.210E+02 -.474E+02 -.547E+03 -.654E+01 0.103E+02 -.268E+02 -.252E-02 -.164E-02 0.260E-02 -.225E+02 -.243E+02 0.236E+03 0.148E+02 0.260E+02 -.275E+03 0.767E+01 -.176E+01 0.394E+02 -.185E-02 0.166E-02 0.356E-02 0.275E+02 0.370E+02 0.574E+03 -.210E+02 -.474E+02 -.547E+03 -.654E+01 0.103E+02 -.268E+02 -.305E-02 -.468E-03 0.275E-02 -.292E+02 0.338E+02 0.626E+02 0.666E+02 -.511E+02 -.489E+02 -.374E+02 0.172E+02 -.137E+02 -.205E-02 0.154E-02 -.204E-03 0.523E+02 -.601E+02 0.790E+03 -.789E+02 0.721E+02 -.784E+03 0.267E+02 -.121E+02 -.615E+01 0.854E-03 0.203E-03 0.363E-02 -.292E+02 0.338E+02 0.626E+02 0.666E+02 -.511E+02 -.489E+02 -.374E+02 0.172E+02 -.137E+02 -.198E-02 0.133E-02 -.161E-03 0.523E+02 -.601E+02 0.790E+03 -.789E+02 0.721E+02 -.784E+03 0.267E+02 -.121E+02 -.615E+01 0.339E-03 -.140E-02 0.377E-02 0.437E+02 -.217E+02 0.196E+03 -.641E+02 0.382E+02 -.169E+03 0.204E+02 -.165E+02 -.271E+02 0.140E-02 0.625E-04 0.329E-02 -.499E+02 -.772E+01 0.495E+03 0.346E+02 -.802E+01 -.470E+03 0.153E+02 0.158E+02 -.244E+02 -.221E-03 -.177E-03 0.281E-02 0.437E+02 -.217E+02 0.196E+03 -.641E+02 0.382E+02 -.169E+03 0.204E+02 -.165E+02 -.271E+02 0.138E-02 0.215E-03 0.392E-02 -.499E+02 -.772E+01 0.495E+03 0.346E+02 -.802E+01 -.470E+03 0.153E+02 0.158E+02 -.244E+02 -.675E-03 -.113E-03 0.218E-02 0.401E+01 -.296E+01 -.747E+03 -.208E+02 0.513E+01 0.774E+03 0.168E+02 -.217E+01 -.276E+02 0.457E-03 0.314E-03 0.390E-02 0.122E+02 0.445E+01 -.108E+04 -.284E+02 0.155E+02 0.110E+04 0.162E+02 -.200E+02 -.271E+02 0.428E-03 0.498E-03 0.484E-02 0.401E+01 -.296E+01 -.747E+03 -.208E+02 0.513E+01 0.774E+03 0.168E+02 -.217E+01 -.276E+02 0.457E-03 0.325E-03 0.389E-02 0.122E+02 0.445E+01 -.108E+04 -.284E+02 0.155E+02 0.110E+04 0.162E+02 -.200E+02 -.271E+02 0.428E-03 0.502E-03 0.485E-02 0.941E+01 0.199E+01 -.808E+03 0.469E+01 0.619E+00 0.836E+03 -.142E+02 -.263E+01 -.282E+02 0.279E-02 0.233E-02 0.159E-02 -.312E+02 0.128E+02 -.105E+04 0.676E+02 -.432E+01 0.106E+04 -.363E+02 -.851E+01 -.492E+01 -.180E-03 -.387E-04 0.247E-02 0.941E+01 0.199E+01 -.808E+03 0.469E+01 0.619E+00 0.836E+03 -.142E+02 -.263E+01 -.282E+02 0.279E-02 0.232E-02 0.160E-02 -.312E+02 0.128E+02 -.105E+04 0.676E+02 -.432E+01 0.106E+04 -.363E+02 -.851E+01 -.492E+01 -.180E-03 -.412E-04 0.246E-02 -.113E+02 -.432E+02 -.109E+04 0.243E+02 0.564E+02 0.105E+04 -.130E+02 -.132E+02 0.377E+02 0.149E-02 -.136E-02 0.393E-02 0.701E+01 0.117E+01 -.432E+03 -.665E+01 0.681E+01 0.460E+03 -.357E+00 -.801E+01 -.275E+02 0.118E-03 0.511E-03 -.603E-03 -.113E+02 -.432E+02 -.109E+04 0.243E+02 0.564E+02 0.105E+04 -.130E+02 -.132E+02 0.377E+02 0.149E-02 -.136E-02 0.393E-02 0.701E+01 0.117E+01 -.432E+03 -.665E+01 0.681E+01 0.460E+03 -.357E+00 -.801E+01 -.275E+02 0.121E-03 0.490E-03 -.630E-03 0.121E+02 -.462E+02 -.284E+02 -.145E+02 0.518E+02 0.342E+02 0.232E+01 -.556E+01 -.572E+01 0.765E-04 -.610E-04 0.118E-03 0.310E+01 0.176E+02 0.173E+03 -.123E+01 -.207E+02 -.178E+03 -.188E+01 0.308E+01 0.496E+01 -.864E-04 -.596E-04 0.440E-03 0.121E+02 -.462E+02 -.284E+02 -.145E+02 0.518E+02 0.342E+02 0.232E+01 -.556E+01 -.572E+01 0.783E-04 -.452E-04 0.977E-04 0.310E+01 0.176E+02 0.173E+03 -.123E+01 -.207E+02 -.178E+03 -.188E+01 0.308E+01 0.496E+01 -.306E-03 0.223E-03 0.561E-03 -.446E+02 0.349E+02 -.199E+01 0.500E+02 -.401E+02 0.549E+01 -.536E+01 0.516E+01 -.346E+01 0.115E-03 -.774E-04 0.383E-03 0.369E+02 -.210E+02 0.126E+03 -.417E+02 0.258E+02 -.128E+03 0.480E+01 -.486E+01 0.184E+01 -.116E-03 -.127E-03 0.479E-03 -.446E+02 0.349E+02 -.199E+01 0.500E+02 -.401E+02 0.549E+01 -.536E+01 0.516E+01 -.346E+01 0.126E-03 -.459E-04 0.377E-03 0.369E+02 -.210E+02 0.126E+03 -.417E+02 0.258E+02 -.128E+03 0.480E+01 -.486E+01 0.184E+01 -.189E-03 0.122E-03 0.347E-03 0.583E+02 0.379E+02 0.589E+02 -.645E+02 -.419E+02 -.625E+02 0.620E+01 0.408E+01 0.363E+01 -.830E-04 0.184E-03 0.245E-03 -.381E+02 -.213E+02 0.117E+03 0.446E+02 0.248E+02 -.117E+03 -.645E+01 -.349E+01 -.699E+00 0.197E-03 0.115E-03 0.311E-03 0.583E+02 0.379E+02 0.589E+02 -.645E+02 -.419E+02 -.625E+02 0.620E+01 0.408E+01 0.363E+01 -.706E-04 0.137E-03 0.247E-03 -.381E+02 -.213E+02 0.117E+03 0.446E+02 0.248E+02 -.117E+03 -.645E+01 -.349E+01 -.699E+00 0.325E-04 -.131E-03 0.446E-03 0.286E+02 -.642E+02 0.108E+01 -.312E+02 0.720E+02 0.218E+00 0.260E+01 -.777E+01 -.129E+01 -.166E-03 -.477E-04 0.112E-03 -.131E+02 0.280E+02 0.191E+03 0.141E+02 -.341E+02 -.195E+03 -.946E+00 0.604E+01 0.431E+01 0.973E-04 0.436E-03 0.388E-03 0.286E+02 -.642E+02 0.108E+01 -.312E+02 0.720E+02 0.218E+00 0.260E+01 -.777E+01 -.129E+01 -.158E-03 -.722E-04 0.140E-03 -.131E+02 0.280E+02 0.191E+03 0.141E+02 -.341E+02 -.195E+03 -.946E+00 0.604E+01 0.431E+01 -.509E-04 0.118E-04 0.374E-03 -.674E+02 -.388E+01 0.612E+02 0.751E+02 0.337E+01 -.631E+02 -.766E+01 0.477E+00 0.184E+01 -.180E-03 -.255E-04 0.444E-03 -.280E+01 -.327E+01 0.157E+03 -.892E-02 0.377E+01 -.161E+03 0.281E+01 -.515E+00 0.454E+01 0.182E-03 -.620E-04 0.679E-03 -.674E+02 -.388E+01 0.612E+02 0.751E+02 0.337E+01 -.631E+02 -.766E+01 0.477E+00 0.184E+01 -.167E-03 0.131E-04 0.577E-03 -.280E+01 -.327E+01 0.157E+03 -.892E-02 0.377E+01 -.161E+03 0.281E+01 -.515E+00 0.454E+01 -.246E-04 -.545E-04 0.454E-03 0.307E+02 0.357E+02 0.822E+02 -.332E+02 -.403E+02 -.861E+02 0.251E+01 0.458E+01 0.395E+01 0.434E-04 -.924E-04 0.339E-03 -.608E+02 -.400E+02 0.106E+03 0.675E+02 0.443E+02 -.107E+03 -.674E+01 -.428E+01 0.119E+01 0.419E-04 0.109E-03 0.431E-03 0.307E+02 0.357E+02 0.822E+02 -.332E+02 -.403E+02 -.861E+02 0.251E+01 0.458E+01 0.395E+01 0.284E-04 -.858E-04 0.547E-03 -.608E+02 -.400E+02 0.106E+03 0.675E+02 0.443E+02 -.107E+03 -.674E+01 -.428E+01 0.119E+01 0.294E-04 0.792E-04 0.354E-03 0.484E+01 -.157E+02 -.436E+02 -.612E+01 0.196E+02 0.383E+02 0.131E+01 -.384E+01 0.535E+01 -.281E-06 0.111E-03 0.212E-03 0.162E+02 0.675E+02 -.155E+03 -.170E+02 -.751E+02 0.154E+03 0.805E+00 0.755E+01 0.178E+01 0.689E-04 0.136E-04 0.612E-03 0.484E+01 -.157E+02 -.436E+02 -.612E+01 0.196E+02 0.383E+02 0.131E+01 -.384E+01 0.535E+01 -.286E-06 0.113E-03 0.209E-03 0.162E+02 0.675E+02 -.155E+03 -.170E+02 -.751E+02 0.154E+03 0.805E+00 0.755E+01 0.178E+01 0.689E-04 0.135E-04 0.613E-03 -.491E+02 0.153E+02 -.972E+02 0.552E+02 -.192E+02 0.956E+02 -.602E+01 0.393E+01 0.165E+01 0.199E-03 -.139E-03 0.340E-03 -.482E+02 -.137E+02 -.139E+03 0.540E+02 0.157E+02 0.135E+03 -.575E+01 -.194E+01 0.371E+01 0.440E-05 -.757E-04 0.604E-03 -.491E+02 0.153E+02 -.972E+02 0.552E+02 -.192E+02 0.956E+02 -.602E+01 0.393E+01 0.165E+01 0.200E-03 -.137E-03 0.339E-03 -.482E+02 -.137E+02 -.139E+03 0.540E+02 0.157E+02 0.135E+03 -.575E+01 -.194E+01 0.371E+01 0.439E-05 -.746E-04 0.605E-03 0.428E+02 0.195E+02 -.112E+03 -.484E+02 -.235E+02 0.110E+03 0.558E+01 0.399E+01 0.147E+01 -.377E-04 0.105E-04 0.291E-03 0.695E+02 -.254E+02 -.219E+03 -.766E+02 0.279E+02 0.223E+03 0.707E+01 -.256E+01 -.372E+01 0.422E-04 -.796E-04 0.470E-03 0.428E+02 0.195E+02 -.112E+03 -.484E+02 -.235E+02 0.110E+03 0.558E+01 0.399E+01 0.147E+01 -.377E-04 0.791E-05 0.292E-03 0.695E+02 -.254E+02 -.219E+03 -.766E+02 0.279E+02 0.223E+03 0.707E+01 -.256E+01 -.372E+01 0.424E-04 -.800E-04 0.470E-03 -.395E+01 -.178E+02 -.502E+02 0.507E+01 0.219E+02 0.446E+02 -.118E+01 -.404E+01 0.554E+01 0.112E-04 -.853E-05 0.442E-03 0.713E+01 0.469E+02 -.128E+03 -.897E+01 -.528E+02 0.124E+03 0.180E+01 0.578E+01 0.405E+01 0.391E-04 0.180E-03 0.614E-03 -.395E+01 -.178E+02 -.502E+02 0.507E+01 0.219E+02 0.446E+02 -.118E+01 -.404E+01 0.554E+01 0.115E-04 -.109E-04 0.446E-03 0.713E+01 0.469E+02 -.128E+03 -.897E+01 -.528E+02 0.124E+03 0.180E+01 0.578E+01 0.405E+01 0.392E-04 0.180E-03 0.612E-03 0.700E+02 -.296E+02 -.224E+03 -.769E+02 0.323E+02 0.228E+03 0.689E+01 -.275E+01 -.387E+01 0.324E-04 -.235E-04 0.467E-03 0.391E+02 0.186E+01 -.346E+01 -.456E+02 -.243E+01 -.127E+01 0.654E+01 0.510E+00 0.466E+01 0.167E-03 0.116E-04 0.175E-03 0.700E+02 -.296E+02 -.224E+03 -.769E+02 0.323E+02 0.228E+03 0.689E+01 -.275E+01 -.387E+01 0.325E-04 -.237E-04 0.467E-03 0.391E+02 0.186E+01 -.346E+01 -.456E+02 -.243E+01 -.127E+01 0.654E+01 0.510E+00 0.466E+01 0.167E-03 0.692E-05 0.167E-03 -.465E+02 0.424E+02 -.238E+03 0.511E+02 -.471E+02 0.243E+03 -.459E+01 0.472E+01 -.515E+01 -.354E-04 0.690E-04 0.245E-03 -.325E+02 0.198E+02 -.121E+02 0.387E+02 -.222E+02 0.828E+01 -.629E+01 0.241E+01 0.376E+01 -.985E-04 -.113E-04 0.137E-03 -.465E+02 0.424E+02 -.238E+03 0.511E+02 -.471E+02 0.243E+03 -.459E+01 0.472E+01 -.515E+01 -.354E-04 0.691E-04 0.245E-03 -.325E+02 0.198E+02 -.121E+02 0.387E+02 -.222E+02 0.828E+01 -.629E+01 0.241E+01 0.376E+01 -.988E-04 -.764E-05 0.146E-03 ----------------------------------------------------------------------------------------------- 0.153E+02 0.525E+02 0.849E+02 -.576E-12 -.398E-12 -.158E-12 -.153E+02 -.525E+02 -.850E+02 -.287E-02 0.190E-02 0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09838 -0.11273 15.10775 -0.059585 0.032804 0.012041 3.50686 4.83756 15.10775 -0.059585 0.032804 0.012041 6.86957 9.09461 21.21328 0.051324 0.041215 0.003846 3.26434 4.14432 21.21328 0.051324 0.041215 0.003846 3.13019 8.12188 18.88187 0.017237 -0.125350 -0.011599 3.86374 1.65229 12.58284 0.069830 0.138260 0.024631 6.73543 3.17158 18.88187 0.017237 -0.125350 -0.011599 0.25851 6.60258 12.58284 0.069830 0.138260 0.024631 0.77264 2.36423 18.71659 -0.066686 0.065544 0.001564 6.42813 7.63494 12.38880 -0.025538 -0.032515 0.008482 4.37787 7.31453 18.71659 -0.066686 0.065544 0.001564 2.82289 2.68464 12.38880 -0.025538 -0.032515 0.008482 3.18718 8.77095 20.29049 0.039309 -0.008669 -0.031805 3.86176 0.60289 11.59619 -0.011457 -0.064618 0.001545 6.79242 3.82066 20.29049 0.039309 -0.008669 -0.031805 0.25652 5.55319 11.59619 -0.011457 -0.064618 0.001545 3.02063 9.16689 17.89304 0.048016 0.089975 -0.058261 3.62734 1.01945 14.00238 -0.026417 -0.017628 -0.035861 6.62586 4.21660 17.89304 0.048016 0.089975 -0.058261 0.02211 5.96975 14.00238 -0.026417 -0.017628 -0.035861 1.96714 7.18684 18.89108 0.038526 0.010178 0.004206 5.21187 2.33906 12.69325 -0.012115 -0.019280 0.009882 5.57237 2.23654 18.89108 0.038526 0.010178 0.004206 1.60663 7.28935 12.69325 -0.012115 -0.019280 0.009882 1.33737 0.78244 16.36109 -0.018377 -0.025941 -0.016963 5.39134 8.92776 14.32829 -0.022469 0.012792 -0.015318 4.94260 5.73274 16.36109 -0.018377 -0.025941 -0.016963 1.78610 3.97747 14.32829 -0.022469 0.012792 -0.015318 2.14476 4.93548 16.88926 -0.046539 -0.011453 -0.034597 4.84431 4.78731 13.65801 0.020789 -0.029210 -0.008170 5.75000 -0.01482 16.88926 -0.046539 -0.011453 -0.034597 1.23908 9.73760 13.65801 0.020789 -0.029210 -0.008170 0.54713 7.83512 15.79241 -0.060161 -0.032784 0.011494 6.62478 1.92930 14.74398 0.009709 0.017436 -0.026443 4.15236 2.88483 15.79241 -0.060161 -0.032784 0.011494 3.01954 6.87959 14.74398 0.009709 0.017436 -0.026443 1.13438 0.60340 20.58895 0.021856 -0.011077 -0.055556 1.26978 7.92393 21.90592 0.032517 -0.027251 0.017346 4.73961 5.55369 20.58895 0.021856 -0.011077 -0.055556 4.87501 2.97364 21.90592 0.032517 -0.027251 0.017346 1.66114 5.38966 20.78201 -0.019721 -0.026287 0.005165 1.96483 2.72357 22.08109 0.055839 0.031517 0.023096 5.26637 0.43937 20.78201 -0.019721 -0.026287 0.005165 5.57006 7.67387 22.08109 0.055839 0.031517 0.023096 3.41123 5.13131 23.11953 -0.028393 -0.046706 0.015761 3.20187 3.21231 19.46186 0.005729 -0.006677 -0.007212 7.01646 0.18101 23.11953 -0.028393 -0.046706 0.015761 6.80710 8.16261 19.46186 0.005729 -0.006677 -0.007212 1.07355 1.42005 17.04923 -0.036778 0.022714 0.030067 5.71391 8.41568 13.49126 -0.004659 -0.013447 0.012059 4.67878 6.37034 17.04923 -0.036778 0.022714 0.030067 2.10867 3.46538 13.49126 -0.004659 -0.013447 0.012059 1.97011 0.17655 16.79639 0.022566 -0.007060 0.018700 4.71438 9.62374 14.05513 0.013058 -0.021465 0.007566 5.57534 5.12685 16.79639 0.022566 -0.007060 0.018700 1.10915 4.67344 14.05513 0.013058 -0.021465 0.007566 1.39464 4.47250 16.46184 0.051573 0.027714 0.012549 5.72556 5.24707 13.75010 0.008456 0.011240 0.035141 4.99987 9.42279 16.46184 0.051573 0.027714 0.012549 2.12033 0.29678 13.75010 0.008456 0.011240 0.035141 1.81924 5.84630 17.03078 -0.035929 -0.003126 -0.032313 4.98598 3.97571 13.09530 -0.015118 0.004879 -0.007365 5.42448 0.89601 17.03078 -0.035929 -0.003126 -0.032313 1.38074 8.92600 13.09530 -0.015118 0.004879 -0.007365 1.50456 7.77280 15.55649 0.042977 -0.016224 -0.016596 6.07226 2.04616 13.85482 -0.011838 -0.032197 0.007934 5.10980 2.82250 15.55649 0.042977 -0.016224 -0.016596 2.46703 6.99646 13.85482 -0.011838 -0.032197 0.007934 0.17618 7.11919 15.15845 0.035807 0.042254 0.028100 0.23318 2.45160 14.59089 0.000515 -0.007327 0.005092 3.78142 2.16889 15.15845 0.035807 0.042254 0.028100 3.83842 7.40189 14.59089 0.000515 -0.007327 0.005092 0.94374 1.18397 19.77523 0.017941 0.024351 0.023701 1.17437 6.96724 21.66784 -0.004762 0.015582 0.045303 4.54897 6.13427 19.77523 0.017941 0.024351 0.023701 4.77960 2.01695 21.66784 -0.004762 0.015582 0.045303 1.94720 0.06949 20.35425 0.020166 0.027199 -0.001045 2.07876 8.18788 21.36734 -0.039677 0.007506 0.035677 5.55243 5.01978 20.35425 0.020166 0.027199 -0.001045 5.68400 3.23759 21.36734 -0.039677 0.007506 0.035677 0.86065 4.81826 20.55395 0.003544 0.004303 -0.022286 1.13977 3.01432 22.50259 -0.038372 -0.009308 -0.004610 4.46589 -0.13204 20.55395 0.003544 0.004303 -0.022286 4.74501 7.96461 22.50259 -0.038372 -0.009308 -0.004610 1.82532 5.97612 19.97312 -0.035351 0.038840 0.006302 1.69586 1.93313 21.52414 -0.018759 -0.048052 0.016859 5.43056 1.02582 19.97312 -0.035351 0.038840 0.006302 5.30109 6.88342 21.52414 -0.018759 -0.048052 0.016859 2.61428 5.43214 23.59098 0.014702 0.019881 0.021533 2.40729 3.14519 18.88498 0.025831 -0.037545 -0.047767 6.21951 0.48184 23.59098 0.014702 0.019881 0.021533 6.01253 8.09549 18.88498 0.025831 -0.037545 -0.047767 0.31869 -0.36710 23.74234 -0.018452 -0.005528 0.009547 0.40135 7.85217 18.97314 -0.010667 0.000543 -0.021426 3.92393 4.58320 23.74234 -0.018452 -0.005528 0.009547 4.00658 2.90188 18.97314 -0.010667 0.000543 -0.021426 ----------------------------------------------------------------------------------- total drift: -0.004306 0.001019 0.000461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5345751440 eV energy without entropy= -504.5187665988 energy(sigma->0) = -504.52667087 d Force = 0.9744647E-03[ 0.974E-05, 0.194E-02] d Energy = 0.9850357E-03-0.106E-04 d Force =-0.4680338E+01[-0.467E+01,-0.469E+01] d Ewald =-0.4680337E+01-0.985E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1978520E-02 (-0.1241252E+00) number of electron 320.0000001 magnetization augmentation part 24.2810130 magnetization free energy = -0.499319945582E+03 energy without entropy= -0.499303828605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2240685E-02 (-0.2393182E-02) number of electron 320.0000001 magnetization augmentation part 24.2868335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.499322186267E+03 energy without entropy= -0.499307630136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8703179E-03 (-0.8379965E-04) number of electron 320.0000000 magnetization augmentation part 24.2644908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 1.0894 0.2374 free energy = -0.499323056585E+03 energy without entropy= -0.499303318388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1068730E-02 (-0.5519832E-04) number of electron 320.0000001 magnetization augmentation part 24.2858545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 2.0626 0.9666 0.1879 free energy = -0.499321987855E+03 energy without entropy= -0.499307104349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4638758E-04 (-0.3061678E-04) number of electron 320.0000001 magnetization augmentation part 24.2822650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 2.1818 0.9700 0.9700 0.1873 free energy = -0.499321941467E+03 energy without entropy= -0.499306015942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6204966E-05 (-0.1047770E-04) number of electron 320.0000001 magnetization augmentation part 24.2826516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 2.2200 1.0040 1.0040 0.1871 0.3601 free energy = -0.499321947672E+03 energy without entropy= -0.499306126611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1870023E-05 (-0.1235553E-04) number of electron 320.0000001 magnetization augmentation part 24.2826453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 2.3151 1.1547 1.1547 0.7373 0.1872 0.2099 free energy = -0.499321945802E+03 energy without entropy= -0.499306124752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2256456E-05 (-0.2236411E-05) number of electron 320.0000001 magnetization augmentation part 24.2826453 magnetization free energy = -0.499321943546E+03 energy without entropy= -0.499306083115E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5470 2 -41.5470 3 -44.4963 4 -44.4963 5 -99.8681 6 -96.0165 7 -99.8681 8 -96.0167 9 -79.6156 10 -75.7082 11 -79.6156 12 -75.7081 13 -79.8604 14 -75.3252 15 -79.8604 16 -75.3252 17 -79.2033 18 -76.1609 19 -79.2033 20 -76.1610 21 -79.5815 22 -75.9553 23 -79.5815 24 -75.9555 25 -78.3901 26 -77.0519 27 -78.3901 28 -77.0518 29 -78.7156 30 -76.5253 31 -78.7156 32 -76.5253 33 -77.4716 34 -77.3925 35 -77.4716 36 -77.3925 37 -80.5486 38 -80.5360 39 -80.5486 40 -80.5360 41 -80.4988 42 -80.8325 43 -80.4988 44 -80.8325 45 -81.7511 46 -79.8359 47 -81.7511 48 -79.8359 49 -42.3398 50 -39.5946 51 -42.3398 52 -39.5946 53 -42.1187 54 -40.1538 55 -42.1187 56 -40.1538 57 -42.4220 58 -39.7993 59 -42.4220 60 -39.7993 61 -42.4914 62 -39.7194 63 -42.4914 64 -39.7194 65 -41.1604 66 -39.6151 67 -41.1604 68 -39.6151 69 -40.2085 70 -41.1498 71 -40.2085 72 -41.1498 73 -43.3583 74 -44.0905 75 -43.3583 76 -44.0905 77 -43.8311 78 -43.7115 79 -43.8311 80 -43.7115 81 -43.5515 82 -44.9414 83 -43.5515 84 -44.9414 85 -43.4605 86 -43.8074 87 -43.4605 88 -43.8074 89 -45.6026 90 -43.2440 91 -45.6026 92 -43.2440 93 -45.4789 94 -43.1079 95 -45.4789 96 -43.1079 E-fermi : -1.8395 XC(G=0): -4.3224 alpha+bet : -3.1374 Fermi energy: -1.8395445591 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3012 2.00000 2 -28.2845 2.00000 3 -26.4295 2.00000 4 -26.4228 2.00000 5 -25.6143 2.00000 6 -25.5729 2.00000 7 -25.3435 2.00000 8 -25.3287 2.00000 9 -25.2304 2.00000 10 -25.0469 2.00000 11 -24.9281 2.00000 12 -24.9137 2.00000 13 -24.5026 2.00000 14 -24.4958 2.00000 15 -24.4326 2.00000 16 -24.4125 2.00000 17 -24.1551 2.00000 18 -24.1364 2.00000 19 -24.1240 2.00000 20 -24.0980 2.00000 21 -23.9617 2.00000 22 -23.8484 2.00000 23 -23.4460 2.00000 24 -23.4329 2.00000 25 -23.1513 2.00000 26 -23.1369 2.00000 27 -22.1769 2.00000 28 -22.1672 2.00000 29 -21.8301 2.00000 30 -21.8279 2.00000 31 -21.5895 2.00000 32 -21.5020 2.00000 33 -21.2198 2.00000 34 -21.1276 2.00000 35 -20.3428 2.00000 36 -20.3098 2.00000 37 -20.2739 2.00000 38 -20.2384 2.00000 39 -20.1302 2.00000 40 -20.0391 2.00000 41 -14.6338 2.00000 42 -14.2994 2.00000 43 -14.2811 2.00000 44 -14.2102 2.00000 45 -13.6404 2.00000 46 -13.4789 2.00000 47 -13.3049 2.00000 48 -13.2450 2.00000 49 -13.1464 2.00000 50 -12.8182 2.00000 51 -12.7728 2.00000 52 -12.6634 2.00000 53 -12.5519 2.00000 54 -12.5243 2.00000 55 -11.8669 2.00000 56 -11.7126 2.00000 57 -11.5908 2.00000 58 -11.4674 2.00000 59 -11.3825 2.00000 60 -11.3403 2.00000 61 -11.2749 2.00000 62 -11.2613 2.00000 63 -11.1683 2.00000 64 -10.9853 2.00000 65 -10.8404 2.00000 66 -10.8391 2.00000 67 -10.6071 2.00000 68 -10.6047 2.00000 69 -10.4764 2.00000 70 -10.3435 2.00000 71 -10.2043 2.00000 72 -10.0839 2.00000 73 -10.0143 2.00000 74 -9.9628 2.00000 75 -9.9203 2.00000 76 -9.8919 2.00000 77 -9.8886 2.00000 78 -9.7512 2.00000 79 -9.6256 2.00000 80 -9.5941 2.00000 81 -9.5744 2.00000 82 -9.4727 2.00000 83 -9.4321 2.00000 84 -9.3768 2.00000 85 -9.1446 2.00000 86 -8.6912 2.00000 87 -8.6578 2.00000 88 -8.5327 2.00000 89 -8.5205 2.00000 90 -8.3862 2.00000 91 -8.3369 2.00000 92 -8.3035 2.00000 93 -8.2367 2.00000 94 -8.1988 2.00000 95 -8.1553 2.00000 96 -8.1366 2.00000 97 -8.0324 2.00000 98 -8.0199 2.00000 99 -7.9025 2.00000 100 -7.8177 2.00000 101 -7.7894 2.00000 102 -7.7392 2.00000 103 -7.7099 2.00000 104 -7.6968 2.00000 105 -7.6528 2.00000 106 -7.6412 2.00000 107 -7.6064 2.00000 108 -7.5587 2.00000 109 -7.5527 2.00000 110 -7.5308 2.00000 111 -7.5100 2.00000 112 -7.4851 2.00000 113 -7.4616 2.00000 114 -7.2656 2.00000 115 -7.0981 2.00000 116 -6.9569 2.00000 117 -6.7948 2.00000 118 -6.7918 2.00000 119 -6.7087 2.00000 120 -6.6918 2.00000 121 -6.6396 2.00000 122 -6.6196 2.00000 123 -6.5116 2.00000 124 -6.4103 2.00000 125 -6.2769 2.00000 126 -6.1138 2.00000 127 -6.0235 2.00000 128 -6.0029 2.00000 129 -5.9152 2.00000 130 -5.9116 2.00000 131 -5.8811 2.00000 132 -5.8101 2.00000 133 -5.5194 2.00000 134 -5.4467 2.00000 135 -5.2600 2.00000 136 -5.2424 2.00000 137 -4.9990 2.00000 138 -4.9455 2.00000 139 -4.8704 2.00000 140 -4.7122 2.00000 141 -4.5616 2.00000 142 -4.4312 2.00000 143 -4.4040 2.00000 144 -4.3215 2.00000 145 -4.2213 2.00000 146 -4.1737 2.00000 147 -3.9383 2.00000 148 -3.9020 2.00000 149 -3.7787 2.00000 150 -3.7687 2.00000 151 -3.6817 2.00000 152 -3.6743 2.00000 153 -3.4584 2.00000 154 -3.4041 2.00000 155 -2.4820 2.00000 156 -2.3980 2.00000 157 -2.2107 2.00000 158 -2.1251 2.00000 159 -1.9162 1.96994 160 -1.8842 1.79336 161 -1.8351 0.90029 162 -0.7023 0.00000 163 -0.0230 0.00000 164 -0.0156 0.00000 165 0.6529 0.00000 166 0.9763 0.00000 167 1.4046 0.00000 168 1.5632 0.00000 169 1.7435 0.00000 170 1.7540 0.00000 171 2.0502 0.00000 172 2.1260 0.00000 173 2.4271 0.00000 174 2.4662 0.00000 175 2.6450 0.00000 176 2.7123 0.00000 177 2.7705 0.00000 178 2.8303 0.00000 179 2.9647 0.00000 180 3.0554 0.00000 181 3.0736 0.00000 182 3.1470 0.00000 183 3.1476 0.00000 184 3.3336 0.00000 185 3.3443 0.00000 186 3.4567 0.00000 187 3.5170 0.00000 188 3.6190 0.00000 189 3.6306 0.00000 190 3.7812 0.00000 191 3.7881 0.00000 192 3.9878 0.00000 193 4.0017 0.00000 194 4.1688 0.00000 195 4.1976 0.00000 196 4.2267 0.00000 197 4.2598 0.00000 198 4.3527 0.00000 199 4.4784 0.00000 200 4.4831 0.00000 201 4.6087 0.00000 202 4.7473 0.00000 203 4.9278 0.00000 204 4.9676 0.00000 205 4.9778 0.00000 206 5.0025 0.00000 207 5.1047 0.00000 208 5.1893 0.00000 209 5.2925 0.00000 210 5.3100 0.00000 211 5.3595 0.00000 212 5.4126 0.00000 213 5.4776 0.00000 214 5.5524 0.00000 215 5.5761 0.00000 216 5.6342 0.00000 217 5.6859 0.00000 218 5.7064 0.00000 219 5.7675 0.00000 220 5.8119 0.00000 221 5.8285 0.00000 222 5.8773 0.00000 223 5.9487 0.00000 224 6.0225 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2949 2.00000 2 -28.2865 2.00000 3 -26.4277 2.00000 4 -26.4243 2.00000 5 -25.6044 2.00000 6 -25.5836 2.00000 7 -25.3440 2.00000 8 -25.3364 2.00000 9 -25.1869 2.00000 10 -25.0916 2.00000 11 -24.9379 2.00000 12 -24.9293 2.00000 13 -24.5456 2.00000 14 -24.5393 2.00000 15 -24.4269 2.00000 16 -24.4168 2.00000 17 -24.1921 2.00000 18 -24.1862 2.00000 19 -24.0316 2.00000 20 -24.0087 2.00000 21 -23.9169 2.00000 22 -23.8473 2.00000 23 -23.4460 2.00000 24 -23.4394 2.00000 25 -23.1465 2.00000 26 -23.1390 2.00000 27 -22.1721 2.00000 28 -22.1668 2.00000 29 -21.8547 2.00000 30 -21.8517 2.00000 31 -21.5480 2.00000 32 -21.5030 2.00000 33 -21.1933 2.00000 34 -21.1503 2.00000 35 -20.3238 2.00000 36 -20.3073 2.00000 37 -20.2848 2.00000 38 -20.2669 2.00000 39 -20.0993 2.00000 40 -20.0544 2.00000 41 -14.6104 2.00000 42 -14.4301 2.00000 43 -14.2923 2.00000 44 -14.2853 2.00000 45 -13.6316 2.00000 46 -13.5380 2.00000 47 -13.2991 2.00000 48 -13.2500 2.00000 49 -12.9966 2.00000 50 -12.9963 2.00000 51 -12.8816 2.00000 52 -12.7377 2.00000 53 -12.4926 2.00000 54 -12.3665 2.00000 55 -11.8310 2.00000 56 -11.7925 2.00000 57 -11.4985 2.00000 58 -11.4586 2.00000 59 -11.2987 2.00000 60 -11.2809 2.00000 61 -11.1839 2.00000 62 -11.1771 2.00000 63 -11.0750 2.00000 64 -10.9601 2.00000 65 -10.8229 2.00000 66 -10.7333 2.00000 67 -10.7107 2.00000 68 -10.6257 2.00000 69 -10.5089 2.00000 70 -10.4189 2.00000 71 -10.1553 2.00000 72 -10.0510 2.00000 73 -9.9729 2.00000 74 -9.9660 2.00000 75 -9.9499 2.00000 76 -9.8798 2.00000 77 -9.7909 2.00000 78 -9.7724 2.00000 79 -9.7064 2.00000 80 -9.6496 2.00000 81 -9.5416 2.00000 82 -9.4500 2.00000 83 -9.4341 2.00000 84 -9.3405 2.00000 85 -9.1097 2.00000 86 -8.8225 2.00000 87 -8.6529 2.00000 88 -8.5521 2.00000 89 -8.5132 2.00000 90 -8.4100 2.00000 91 -8.3502 2.00000 92 -8.3232 2.00000 93 -8.2203 2.00000 94 -8.1910 2.00000 95 -8.0964 2.00000 96 -8.0819 2.00000 97 -7.9954 2.00000 98 -7.9903 2.00000 99 -7.9426 2.00000 100 -7.9108 2.00000 101 -7.8449 2.00000 102 -7.8253 2.00000 103 -7.7731 2.00000 104 -7.7265 2.00000 105 -7.7006 2.00000 106 -7.6220 2.00000 107 -7.6081 2.00000 108 -7.5508 2.00000 109 -7.5395 2.00000 110 -7.5206 2.00000 111 -7.4679 2.00000 112 -7.4658 2.00000 113 -7.4371 2.00000 114 -7.3745 2.00000 115 -7.0193 2.00000 116 -6.9847 2.00000 117 -6.7932 2.00000 118 -6.7820 2.00000 119 -6.6925 2.00000 120 -6.6692 2.00000 121 -6.6650 2.00000 122 -6.6408 2.00000 123 -6.3938 2.00000 124 -6.3850 2.00000 125 -6.2272 2.00000 126 -6.1586 2.00000 127 -6.1231 2.00000 128 -6.0609 2.00000 129 -5.9216 2.00000 130 -5.9160 2.00000 131 -5.8944 2.00000 132 -5.8910 2.00000 133 -5.5469 2.00000 134 -5.4907 2.00000 135 -5.2458 2.00000 136 -5.2283 2.00000 137 -4.9963 2.00000 138 -4.9725 2.00000 139 -4.8675 2.00000 140 -4.7931 2.00000 141 -4.5201 2.00000 142 -4.4663 2.00000 143 -4.3432 2.00000 144 -4.3016 2.00000 145 -4.2325 2.00000 146 -4.2294 2.00000 147 -3.9246 2.00000 148 -3.9196 2.00000 149 -3.7694 2.00000 150 -3.7527 2.00000 151 -3.6983 2.00000 152 -3.6886 2.00000 153 -3.4347 2.00000 154 -3.4060 2.00000 155 -2.4530 2.00000 156 -2.4121 2.00000 157 -2.1857 2.00000 158 -2.1439 2.00000 159 -1.9144 1.96573 160 -1.8983 1.90355 161 -1.4900 0.00000 162 -0.7395 0.00000 163 -0.1204 0.00000 164 0.2433 0.00000 165 0.4523 0.00000 166 0.7829 0.00000 167 1.1625 0.00000 168 1.4833 0.00000 169 1.5468 0.00000 170 1.9235 0.00000 171 2.1335 0.00000 172 2.3095 0.00000 173 2.3791 0.00000 174 2.5556 0.00000 175 2.6102 0.00000 176 2.7147 0.00000 177 2.8359 0.00000 178 2.8459 0.00000 179 3.0749 0.00000 180 3.1078 0.00000 181 3.2057 0.00000 182 3.2632 0.00000 183 3.2956 0.00000 184 3.3590 0.00000 185 3.3625 0.00000 186 3.3884 0.00000 187 3.5094 0.00000 188 3.6725 0.00000 189 3.7753 0.00000 190 3.7871 0.00000 191 3.8381 0.00000 192 3.8966 0.00000 193 4.0177 0.00000 194 4.1048 0.00000 195 4.1400 0.00000 196 4.3068 0.00000 197 4.4498 0.00000 198 4.4800 0.00000 199 4.5001 0.00000 200 4.5857 0.00000 201 4.6437 0.00000 202 4.6859 0.00000 203 4.7782 0.00000 204 4.7893 0.00000 205 4.8336 0.00000 206 5.0010 0.00000 207 5.0430 0.00000 208 5.1506 0.00000 209 5.1639 0.00000 210 5.2509 0.00000 211 5.3807 0.00000 212 5.4193 0.00000 213 5.4462 0.00000 214 5.5070 0.00000 215 5.5745 0.00000 216 5.5797 0.00000 217 5.6689 0.00000 218 5.7391 0.00000 219 5.7897 0.00000 220 5.7926 0.00000 221 5.9008 0.00000 222 5.9322 0.00000 223 5.9885 0.00000 224 6.0622 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2929 2.00000 2 -28.2929 2.00000 3 -26.4261 2.00000 4 -26.4261 2.00000 5 -25.5904 2.00000 6 -25.5904 2.00000 7 -25.3682 2.00000 8 -25.3682 2.00000 9 -25.0897 2.00000 10 -25.0897 2.00000 11 -24.9437 2.00000 12 -24.9437 2.00000 13 -24.4998 2.00000 14 -24.4998 2.00000 15 -24.4227 2.00000 16 -24.4225 2.00000 17 -24.1514 2.00000 18 -24.1514 2.00000 19 -24.1083 2.00000 20 -24.1083 2.00000 21 -23.8977 2.00000 22 -23.8977 2.00000 23 -23.4398 2.00000 24 -23.4398 2.00000 25 -23.1447 2.00000 26 -23.1447 2.00000 27 -22.1724 2.00000 28 -22.1724 2.00000 29 -21.8296 2.00000 30 -21.8295 2.00000 31 -21.5443 2.00000 32 -21.5443 2.00000 33 -21.1775 2.00000 34 -21.1775 2.00000 35 -20.3224 2.00000 36 -20.3223 2.00000 37 -20.2565 2.00000 38 -20.2564 2.00000 39 -20.0850 2.00000 40 -20.0848 2.00000 41 -14.4776 2.00000 42 -14.4776 2.00000 43 -14.2888 2.00000 44 -14.2888 2.00000 45 -13.4016 2.00000 46 -13.4016 2.00000 47 -13.3206 2.00000 48 -13.3206 2.00000 49 -13.0293 2.00000 50 -13.0293 2.00000 51 -12.7511 2.00000 52 -12.7511 2.00000 53 -12.5781 2.00000 54 -12.5781 2.00000 55 -11.6842 2.00000 56 -11.6842 2.00000 57 -11.5370 2.00000 58 -11.5370 2.00000 59 -11.3924 2.00000 60 -11.3924 2.00000 61 -11.2342 2.00000 62 -11.2342 2.00000 63 -11.0949 2.00000 64 -11.0949 2.00000 65 -10.7718 2.00000 66 -10.7718 2.00000 67 -10.6651 2.00000 68 -10.6651 2.00000 69 -10.5519 2.00000 70 -10.5519 2.00000 71 -10.1032 2.00000 72 -10.1032 2.00000 73 -9.9930 2.00000 74 -9.9930 2.00000 75 -9.8674 2.00000 76 -9.8674 2.00000 77 -9.6750 2.00000 78 -9.6750 2.00000 79 -9.6276 2.00000 80 -9.6276 2.00000 81 -9.5872 2.00000 82 -9.5872 2.00000 83 -9.4438 2.00000 84 -9.4437 2.00000 85 -8.9612 2.00000 86 -8.9612 2.00000 87 -8.5781 2.00000 88 -8.5781 2.00000 89 -8.4149 2.00000 90 -8.4149 2.00000 91 -8.3141 2.00000 92 -8.3141 2.00000 93 -8.2575 2.00000 94 -8.2575 2.00000 95 -8.1120 2.00000 96 -8.1120 2.00000 97 -8.0064 2.00000 98 -8.0064 2.00000 99 -7.8706 2.00000 100 -7.8706 2.00000 101 -7.7945 2.00000 102 -7.7945 2.00000 103 -7.6434 2.00000 104 -7.6434 2.00000 105 -7.6157 2.00000 106 -7.6157 2.00000 107 -7.5717 2.00000 108 -7.5716 2.00000 109 -7.5396 2.00000 110 -7.5396 2.00000 111 -7.5345 2.00000 112 -7.5345 2.00000 113 -7.3876 2.00000 114 -7.3875 2.00000 115 -7.0774 2.00000 116 -7.0774 2.00000 117 -6.8496 2.00000 118 -6.8495 2.00000 119 -6.6807 2.00000 120 -6.6807 2.00000 121 -6.6235 2.00000 122 -6.6235 2.00000 123 -6.4280 2.00000 124 -6.4279 2.00000 125 -6.1272 2.00000 126 -6.1272 2.00000 127 -6.0601 2.00000 128 -6.0601 2.00000 129 -5.9180 2.00000 130 -5.9180 2.00000 131 -5.8462 2.00000 132 -5.8462 2.00000 133 -5.4712 2.00000 134 -5.4712 2.00000 135 -5.2604 2.00000 136 -5.2604 2.00000 137 -4.9717 2.00000 138 -4.9717 2.00000 139 -4.7733 2.00000 140 -4.7733 2.00000 141 -4.4897 2.00000 142 -4.4897 2.00000 143 -4.3582 2.00000 144 -4.3581 2.00000 145 -4.2333 2.00000 146 -4.2332 2.00000 147 -3.9196 2.00000 148 -3.9196 2.00000 149 -3.7492 2.00000 150 -3.7491 2.00000 151 -3.7072 2.00000 152 -3.7072 2.00000 153 -3.4257 2.00000 154 -3.4257 2.00000 155 -2.4352 2.00000 156 -2.4351 2.00000 157 -2.1673 2.00000 158 -2.1672 2.00000 159 -1.9034 1.92890 160 -1.9033 1.92854 161 -1.4458 0.00000 162 -1.4458 0.00000 163 0.3395 0.00000 164 0.3395 0.00000 165 0.9893 0.00000 166 0.9893 0.00000 167 1.1723 0.00000 168 1.1723 0.00000 169 1.5997 0.00000 170 1.5997 0.00000 171 1.9189 0.00000 172 1.9189 0.00000 173 2.4044 0.00000 174 2.4044 0.00000 175 2.7782 0.00000 176 2.7782 0.00000 177 2.8958 0.00000 178 2.8958 0.00000 179 3.1277 0.00000 180 3.1277 0.00000 181 3.1693 0.00000 182 3.1693 0.00000 183 3.2572 0.00000 184 3.2572 0.00000 185 3.4111 0.00000 186 3.4111 0.00000 187 3.6154 0.00000 188 3.6154 0.00000 189 3.7100 0.00000 190 3.7101 0.00000 191 3.9348 0.00000 192 3.9348 0.00000 193 4.2211 0.00000 194 4.2211 0.00000 195 4.2410 0.00000 196 4.2411 0.00000 197 4.3411 0.00000 198 4.3412 0.00000 199 4.4563 0.00000 200 4.4563 0.00000 201 4.6692 0.00000 202 4.6693 0.00000 203 4.7894 0.00000 204 4.7895 0.00000 205 4.9268 0.00000 206 4.9268 0.00000 207 5.0175 0.00000 208 5.0175 0.00000 209 5.0590 0.00000 210 5.0591 0.00000 211 5.2895 0.00000 212 5.2896 0.00000 213 5.4690 0.00000 214 5.4691 0.00000 215 5.6191 0.00000 216 5.6192 0.00000 217 5.6701 0.00000 218 5.6701 0.00000 219 5.7334 0.00000 220 5.7334 0.00000 221 5.8554 0.00000 222 5.8555 0.00000 223 5.9003 0.00000 224 5.9003 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2916 2.00000 2 -28.2899 2.00000 3 -26.4265 2.00000 4 -26.4254 2.00000 5 -25.5996 2.00000 6 -25.5774 2.00000 7 -25.3759 2.00000 8 -25.3691 2.00000 9 -25.0872 2.00000 10 -25.0864 2.00000 11 -24.9794 2.00000 12 -24.9313 2.00000 13 -24.5539 2.00000 14 -24.5452 2.00000 15 -24.4222 2.00000 16 -24.4215 2.00000 17 -24.1915 2.00000 18 -24.1873 2.00000 19 -24.0373 2.00000 20 -23.9940 2.00000 21 -23.9131 2.00000 22 -23.8532 2.00000 23 -23.4432 2.00000 24 -23.4420 2.00000 25 -23.1495 2.00000 26 -23.1364 2.00000 27 -22.1711 2.00000 28 -22.1681 2.00000 29 -21.8615 2.00000 30 -21.8488 2.00000 31 -21.5398 2.00000 32 -21.5004 2.00000 33 -21.2057 2.00000 34 -21.1445 2.00000 35 -20.3249 2.00000 36 -20.3093 2.00000 37 -20.2824 2.00000 38 -20.2669 2.00000 39 -20.1001 2.00000 40 -20.0527 2.00000 41 -14.5633 2.00000 42 -14.5120 2.00000 43 -14.2947 2.00000 44 -14.2841 2.00000 45 -13.5463 2.00000 46 -13.4051 2.00000 47 -13.3208 2.00000 48 -13.3028 2.00000 49 -13.0891 2.00000 50 -13.0436 2.00000 51 -12.8647 2.00000 52 -12.7666 2.00000 53 -12.5443 2.00000 54 -12.3679 2.00000 55 -11.7132 2.00000 56 -11.6424 2.00000 57 -11.5259 2.00000 58 -11.5229 2.00000 59 -11.3962 2.00000 60 -11.2411 2.00000 61 -11.2406 2.00000 62 -11.1378 2.00000 63 -11.0075 2.00000 64 -11.0056 2.00000 65 -10.8220 2.00000 66 -10.7622 2.00000 67 -10.7193 2.00000 68 -10.6177 2.00000 69 -10.5413 2.00000 70 -10.4594 2.00000 71 -10.0838 2.00000 72 -10.0261 2.00000 73 -9.9858 2.00000 74 -9.9555 2.00000 75 -9.9276 2.00000 76 -9.8992 2.00000 77 -9.7961 2.00000 78 -9.7167 2.00000 79 -9.7032 2.00000 80 -9.5870 2.00000 81 -9.5795 2.00000 82 -9.5193 2.00000 83 -9.4260 2.00000 84 -9.3451 2.00000 85 -9.0302 2.00000 86 -9.0273 2.00000 87 -8.6664 2.00000 88 -8.5177 2.00000 89 -8.4821 2.00000 90 -8.4309 2.00000 91 -8.3945 2.00000 92 -8.3221 2.00000 93 -8.2036 2.00000 94 -8.1667 2.00000 95 -8.1330 2.00000 96 -8.0602 2.00000 97 -8.0103 2.00000 98 -7.9725 2.00000 99 -7.9498 2.00000 100 -7.9082 2.00000 101 -7.8227 2.00000 102 -7.7768 2.00000 103 -7.6960 2.00000 104 -7.6936 2.00000 105 -7.6574 2.00000 106 -7.6478 2.00000 107 -7.5694 2.00000 108 -7.5658 2.00000 109 -7.5354 2.00000 110 -7.5190 2.00000 111 -7.4738 2.00000 112 -7.4540 2.00000 113 -7.4231 2.00000 114 -7.3951 2.00000 115 -7.1218 2.00000 116 -7.0614 2.00000 117 -6.8798 2.00000 118 -6.7976 2.00000 119 -6.6888 2.00000 120 -6.6575 2.00000 121 -6.6423 2.00000 122 -6.5630 2.00000 123 -6.4453 2.00000 124 -6.2831 2.00000 125 -6.1983 2.00000 126 -6.1722 2.00000 127 -6.1484 2.00000 128 -6.1099 2.00000 129 -5.9363 2.00000 130 -5.9159 2.00000 131 -5.8873 2.00000 132 -5.8857 2.00000 133 -5.5697 2.00000 134 -5.4509 2.00000 135 -5.2305 2.00000 136 -5.2268 2.00000 137 -4.9838 2.00000 138 -4.9767 2.00000 139 -4.8352 2.00000 140 -4.8315 2.00000 141 -4.5129 2.00000 142 -4.4708 2.00000 143 -4.3630 2.00000 144 -4.3054 2.00000 145 -4.2312 2.00000 146 -4.2139 2.00000 147 -3.9323 2.00000 148 -3.9074 2.00000 149 -3.7881 2.00000 150 -3.7415 2.00000 151 -3.7207 2.00000 152 -3.6827 2.00000 153 -3.4220 2.00000 154 -3.4076 2.00000 155 -2.4684 2.00000 156 -2.4075 2.00000 157 -2.1853 2.00000 158 -2.1360 2.00000 159 -1.9063 1.94106 160 -1.9034 1.92914 161 -1.1749 0.00000 162 -1.1430 0.00000 163 -0.1781 0.00000 164 0.0033 0.00000 165 0.7876 0.00000 166 0.9652 0.00000 167 1.2717 0.00000 168 1.6232 0.00000 169 1.7389 0.00000 170 1.8114 0.00000 171 1.9951 0.00000 172 2.0345 0.00000 173 2.4696 0.00000 174 2.5444 0.00000 175 2.5754 0.00000 176 2.7551 0.00000 177 2.7968 0.00000 178 2.8530 0.00000 179 2.9709 0.00000 180 3.0304 0.00000 181 3.1881 0.00000 182 3.2342 0.00000 183 3.2917 0.00000 184 3.3304 0.00000 185 3.3656 0.00000 186 3.3873 0.00000 187 3.5495 0.00000 188 3.6100 0.00000 189 3.6529 0.00000 190 3.7400 0.00000 191 3.8522 0.00000 192 3.8761 0.00000 193 4.0230 0.00000 194 4.1655 0.00000 195 4.2632 0.00000 196 4.3193 0.00000 197 4.4011 0.00000 198 4.4907 0.00000 199 4.5072 0.00000 200 4.5136 0.00000 201 4.7070 0.00000 202 4.7922 0.00000 203 4.7954 0.00000 204 4.9027 0.00000 205 4.9435 0.00000 206 5.0084 0.00000 207 5.0414 0.00000 208 5.0830 0.00000 209 5.2364 0.00000 210 5.2490 0.00000 211 5.3208 0.00000 212 5.4119 0.00000 213 5.4583 0.00000 214 5.4904 0.00000 215 5.5401 0.00000 216 5.5808 0.00000 217 5.6618 0.00000 218 5.6711 0.00000 219 5.7237 0.00000 220 5.7845 0.00000 221 5.7897 0.00000 222 5.9053 0.00000 223 5.9313 0.00000 224 5.9638 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 -0.000 0.006 -0.004 9.683 30.959 -0.000 0.012 -0.007 -0.001 0.025 -0.015 -0.000 -0.000 6.916 0.000 -0.000 10.350 0.001 -0.001 0.002 0.012 0.000 6.917 0.001 0.001 10.351 0.001 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.001 10.349 -0.000 -0.001 10.350 0.001 -0.001 14.568 0.001 -0.001 0.006 0.025 0.001 10.351 0.001 0.001 14.571 0.003 -0.004 -0.015 -0.001 0.001 10.349 -0.001 0.003 14.567 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.002 0.000 -0.006 0.009 0.000 -0.007 0.011 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 -0.002 -0.043 0.026 -0.000 0.005 -0.004 0.008 0.008 -0.010 -0.015 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.002 -0.000 0.096 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.020 0.002 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.020 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.21630 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78548.35593 78674.02190-85201.37539 -286.01580 562.88875 100.69310 Hartree 83344.02188 83586.85991-77632.28588 -110.20435 257.85360 78.89305 E(xc) -1469.90693 -1470.54085 -1472.74577 -0.98586 1.60237 0.14998 Local ************************158498.73746 352.01005 -743.38962 -180.83548 n-local -844.20145 -838.16867 -851.95428 -2.06318 2.47104 0.98597 augment 206.04357 211.73502 218.06880 2.80251 -5.15901 0.18893 Kinetic 6053.90673 6121.86492 6232.03416 43.92433 -76.45457 0.51600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70465 -6.75514 -5.76818 0.03844 0.16214 -0.03254 ------------------------------------------------------------------------------------- Total 2.76265 -2.88556 -2.55043 -0.49386 -0.02530 0.55901 in kB 2.38473 -2.49082 -2.20153 -0.42630 -0.02184 0.48254 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.426E+01 -.264E+01 0.147E+03 -.340E+01 0.265E+01 -.149E+03 -.935E+00 0.293E-01 0.147E+01 -.145E-03 0.255E-03 0.250E-03 0.426E+01 -.264E+01 0.147E+03 -.340E+01 0.265E+01 -.149E+03 -.935E+00 0.293E-01 0.147E+01 -.775E-04 -.153E-03 0.212E-03 0.344E+01 -.178E+01 -.281E+03 -.361E+01 0.123E+01 0.280E+03 0.221E+00 0.606E+00 0.129E+01 0.177E-03 -.561E-04 -.386E-03 0.344E+01 -.178E+01 -.281E+03 -.361E+01 0.123E+01 0.280E+03 0.221E+00 0.606E+00 0.129E+01 0.178E-03 -.642E-04 -.388E-03 -.507E+01 -.123E+02 -.286E+03 0.432E+01 0.140E+02 0.280E+03 0.766E+00 -.167E+01 0.544E+01 0.731E-03 -.872E-03 -.105E-02 0.430E+01 0.840E+01 0.990E+03 -.584E+01 -.107E+02 -.997E+03 0.159E+01 0.233E+01 0.626E+01 -.623E-03 -.498E-03 0.254E-02 -.507E+01 -.123E+02 -.286E+03 0.432E+01 0.140E+02 0.280E+03 0.766E+00 -.167E+01 0.544E+01 0.718E-03 -.947E-03 -.112E-02 0.429E+01 0.840E+01 0.990E+03 -.584E+01 -.107E+02 -.997E+03 0.159E+01 0.233E+01 0.626E+01 -.722E-03 -.533E-03 0.389E-02 -.187E+03 0.108E+03 -.199E+03 0.223E+03 -.129E+03 0.190E+03 -.357E+02 0.212E+02 0.847E+01 -.250E-03 0.246E-02 -.187E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.313E+02 -.299E+02 0.143E+02 -.212E-02 -.103E-02 0.206E-02 -.187E+03 0.108E+03 -.199E+03 0.223E+03 -.129E+03 0.190E+03 -.357E+02 0.212E+02 0.847E+01 -.261E-03 0.249E-02 -.177E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.313E+02 -.299E+02 0.143E+02 -.396E-03 -.354E-02 0.224E-02 -.336E+02 -.103E+03 -.825E+03 0.373E+02 0.116E+03 0.857E+03 -.360E+01 -.132E+02 -.319E+02 0.457E-03 0.107E-02 -.300E-02 -.914E+00 0.218E+03 0.127E+04 0.902E+00 -.257E+03 -.131E+04 0.148E-01 0.385E+02 0.376E+02 -.273E-03 -.114E-02 0.466E-02 -.336E+02 -.103E+03 -.825E+03 0.373E+02 0.116E+03 0.857E+03 -.360E+01 -.132E+02 -.319E+02 0.453E-03 0.103E-02 -.301E-02 -.914E+00 0.218E+03 0.127E+04 0.902E+00 -.257E+03 -.131E+04 0.148E-01 0.385E+02 0.376E+02 -.258E-03 -.431E-02 0.262E-02 0.484E+01 -.188E+03 0.836E+02 -.670E+01 0.224E+03 -.118E+03 0.190E+01 -.364E+02 0.346E+02 0.964E-05 0.133E-02 -.453E-02 0.569E+02 0.114E+03 0.500E+03 -.629E+02 -.128E+03 -.470E+03 0.595E+01 0.142E+02 -.299E+02 -.407E-03 -.981E-03 -.165E-02 0.484E+01 -.188E+03 0.836E+02 -.670E+01 0.224E+03 -.118E+03 0.190E+01 -.364E+02 0.346E+02 -.259E-04 0.112E-02 -.453E-02 0.569E+02 0.114E+03 0.500E+03 -.629E+02 -.128E+03 -.470E+03 0.595E+01 0.142E+02 -.299E+02 -.816E-03 -.233E-02 0.524E-03 0.176E+03 0.144E+03 -.254E+03 -.209E+03 -.171E+03 0.249E+03 0.327E+02 0.268E+02 0.469E+01 -.722E-04 -.335E-03 0.768E-04 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.658E+01 0.130E-03 -.120E-02 0.306E-02 0.176E+03 0.144E+03 -.254E+03 -.209E+03 -.171E+03 0.249E+03 0.327E+02 0.268E+02 0.469E+01 -.931E-04 -.352E-03 -.407E-04 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.658E+01 0.200E-02 0.243E-03 0.338E-02 -.224E+02 -.242E+02 0.235E+03 0.146E+02 0.258E+02 -.275E+03 0.779E+01 -.169E+01 0.394E+02 -.400E-02 0.226E-02 0.129E-02 0.271E+02 0.373E+02 0.574E+03 -.206E+02 -.477E+02 -.548E+03 -.650E+01 0.104E+02 -.268E+02 -.562E-02 0.204E-03 0.222E-02 -.224E+02 -.242E+02 0.235E+03 0.146E+02 0.258E+02 -.275E+03 0.779E+01 -.169E+01 0.394E+02 -.416E-02 0.185E-02 0.156E-02 0.271E+02 0.373E+02 0.574E+03 -.206E+02 -.477E+02 -.548E+03 -.650E+01 0.104E+02 -.268E+02 -.467E-02 -.166E-02 0.192E-02 -.295E+02 0.336E+02 0.627E+02 0.669E+02 -.506E+02 -.489E+02 -.375E+02 0.170E+02 -.138E+02 -.365E-02 0.100E-02 -.443E-02 0.524E+02 -.600E+02 0.790E+03 -.789E+02 0.720E+02 -.783E+03 0.266E+02 -.120E+02 -.621E+01 0.874E-03 -.282E-02 0.422E-02 -.295E+02 0.336E+02 0.627E+02 0.669E+02 -.506E+02 -.489E+02 -.375E+02 0.170E+02 -.138E+02 -.376E-02 0.141E-02 -.454E-02 0.524E+02 -.600E+02 0.790E+03 -.789E+02 0.720E+02 -.783E+03 0.266E+02 -.120E+02 -.621E+01 0.172E-02 -.280E-03 0.414E-02 0.438E+02 -.217E+02 0.196E+03 -.642E+02 0.382E+02 -.169E+03 0.204E+02 -.165E+02 -.271E+02 -.284E-03 -.748E-03 0.324E-02 -.499E+02 -.755E+01 0.495E+03 0.346E+02 -.820E+01 -.471E+03 0.153E+02 0.158E+02 -.243E+02 0.110E-03 0.656E-04 0.504E-03 0.438E+02 -.217E+02 0.196E+03 -.642E+02 0.382E+02 -.169E+03 0.204E+02 -.165E+02 -.271E+02 -.332E-03 -.126E-02 0.212E-02 -.499E+02 -.755E+01 0.495E+03 0.346E+02 -.820E+01 -.471E+03 0.153E+02 0.158E+02 -.243E+02 0.819E-03 -.572E-04 0.152E-02 0.395E+01 -.297E+01 -.747E+03 -.207E+02 0.511E+01 0.774E+03 0.168E+02 -.214E+01 -.276E+02 0.113E-02 -.206E-03 0.342E-03 0.121E+02 0.439E+01 -.108E+04 -.282E+02 0.157E+02 0.110E+04 0.162E+02 -.201E+02 -.270E+02 0.157E-02 0.578E-03 0.184E-02 0.395E+01 -.297E+01 -.747E+03 -.207E+02 0.511E+01 0.774E+03 0.168E+02 -.214E+01 -.276E+02 0.113E-02 -.234E-03 0.362E-03 0.121E+02 0.439E+01 -.108E+04 -.282E+02 0.157E+02 0.110E+04 0.162E+02 -.201E+02 -.270E+02 0.156E-02 0.569E-03 0.182E-02 0.946E+01 0.214E+01 -.808E+03 0.469E+01 0.514E+00 0.836E+03 -.142E+02 -.267E+01 -.281E+02 0.375E-02 0.275E-02 -.290E-02 -.311E+02 0.127E+02 -.105E+04 0.674E+02 -.420E+01 0.106E+04 -.363E+02 -.855E+01 -.492E+01 0.979E-03 0.760E-03 -.167E-02 0.946E+01 0.214E+01 -.808E+03 0.469E+01 0.514E+00 0.836E+03 -.142E+02 -.267E+01 -.281E+02 0.375E-02 0.277E-02 -.292E-02 -.311E+02 0.127E+02 -.105E+04 0.674E+02 -.420E+01 0.106E+04 -.363E+02 -.855E+01 -.492E+01 0.978E-03 0.766E-03 -.165E-02 -.115E+02 -.431E+02 -.109E+04 0.245E+02 0.561E+02 0.105E+04 -.131E+02 -.131E+02 0.378E+02 0.309E-02 -.327E-02 0.148E-02 0.692E+01 0.100E+01 -.432E+03 -.654E+01 0.713E+01 0.459E+03 -.380E+00 -.814E+01 -.275E+02 0.409E-03 0.910E-03 -.557E-02 -.115E+02 -.431E+02 -.109E+04 0.245E+02 0.561E+02 0.105E+04 -.131E+02 -.131E+02 0.378E+02 0.309E-02 -.326E-02 0.148E-02 0.692E+01 0.100E+01 -.432E+03 -.654E+01 0.713E+01 0.459E+03 -.380E+00 -.814E+01 -.275E+02 0.402E-03 0.963E-03 -.551E-02 0.120E+02 -.462E+02 -.285E+02 -.143E+02 0.518E+02 0.342E+02 0.230E+01 -.556E+01 -.572E+01 0.135E-04 -.872E-06 -.436E-03 0.289E+01 0.176E+02 0.173E+03 -.101E+01 -.207E+02 -.178E+03 -.190E+01 0.309E+01 0.497E+01 -.340E-03 0.170E-03 0.476E-03 0.120E+02 -.462E+02 -.285E+02 -.143E+02 0.518E+02 0.342E+02 0.230E+01 -.556E+01 -.572E+01 0.389E-05 -.257E-04 -.392E-03 0.289E+01 0.176E+02 0.173E+03 -.101E+01 -.207E+02 -.178E+03 -.190E+01 0.309E+01 0.497E+01 -.147E-04 -.256E-03 0.300E-03 -.446E+02 0.348E+02 -.191E+01 0.500E+02 -.399E+02 0.540E+01 -.537E+01 0.515E+01 -.345E+01 -.138E-04 0.626E-04 -.121E-03 0.369E+02 -.212E+02 0.126E+03 -.418E+02 0.261E+02 -.128E+03 0.483E+01 -.490E+01 0.184E+01 -.127E-03 0.833E-04 0.310E-03 -.446E+02 0.348E+02 -.191E+01 0.500E+02 -.399E+02 0.540E+01 -.537E+01 0.515E+01 -.345E+01 -.396E-04 -.485E-05 -.950E-04 0.369E+02 -.212E+02 0.126E+03 -.418E+02 0.261E+02 -.128E+03 0.483E+01 -.490E+01 0.184E+01 0.412E-04 -.355E-03 0.482E-03 0.583E+02 0.382E+02 0.588E+02 -.645E+02 -.423E+02 -.624E+02 0.621E+01 0.412E+01 0.362E+01 0.186E-03 0.201E-03 -.179E-03 -.380E+02 -.214E+02 0.117E+03 0.445E+02 0.249E+02 -.117E+03 -.645E+01 -.350E+01 -.692E+00 -.160E-03 -.278E-03 0.403E-03 0.583E+02 0.382E+02 0.588E+02 -.645E+02 -.423E+02 -.624E+02 0.621E+01 0.412E+01 0.362E+01 0.160E-03 0.298E-03 -.191E-03 -.380E+02 -.214E+02 0.117E+03 0.445E+02 0.249E+02 -.117E+03 -.645E+01 -.350E+01 -.692E+00 0.134E-03 0.117E-03 0.244E-03 0.288E+02 -.641E+02 0.130E+01 -.315E+02 0.719E+02 -.252E-01 0.262E+01 -.775E+01 -.126E+01 -.893E-04 -.157E-03 -.421E-03 -.130E+02 0.280E+02 0.191E+03 0.139E+02 -.340E+02 -.195E+03 -.937E+00 0.604E+01 0.432E+01 -.443E-04 -.274E-03 0.524E-03 0.288E+02 -.641E+02 0.130E+01 -.315E+02 0.719E+02 -.252E-01 0.262E+01 -.775E+01 -.126E+01 -.107E-03 -.114E-03 -.478E-03 -.130E+02 0.280E+02 0.191E+03 0.139E+02 -.340E+02 -.195E+03 -.937E+00 0.604E+01 0.432E+01 0.159E-03 0.363E-03 0.543E-03 -.672E+02 -.397E+01 0.610E+02 0.748E+02 0.347E+01 -.628E+02 -.762E+01 0.465E+00 0.181E+01 0.160E-03 -.126E-03 0.200E-03 -.278E+01 -.326E+01 0.157E+03 -.258E-01 0.377E+01 -.161E+03 0.281E+01 -.517E+00 0.453E+01 -.768E-04 -.310E-04 0.200E-03 -.672E+02 -.397E+01 0.610E+02 0.748E+02 0.347E+01 -.628E+02 -.762E+01 0.465E+00 0.181E+01 0.107E-03 -.217E-03 0.472E-05 -.278E+01 -.326E+01 0.157E+03 -.258E-01 0.377E+01 -.161E+03 0.281E+01 -.517E+00 0.453E+01 0.230E-03 -.410E-04 0.518E-03 0.306E+02 0.357E+02 0.824E+02 -.331E+02 -.403E+02 -.863E+02 0.250E+01 0.458E+01 0.396E+01 -.149E-04 -.907E-05 0.432E-03 -.608E+02 -.399E+02 0.106E+03 0.675E+02 0.442E+02 -.107E+03 -.675E+01 -.428E+01 0.119E+01 -.195E-04 0.143E-04 0.137E-03 0.306E+02 0.357E+02 0.824E+02 -.331E+02 -.403E+02 -.863E+02 0.250E+01 0.458E+01 0.396E+01 0.265E-05 -.704E-04 0.114E-03 -.608E+02 -.399E+02 0.106E+03 0.675E+02 0.442E+02 -.107E+03 -.675E+01 -.428E+01 0.119E+01 0.210E-04 0.924E-04 0.247E-03 0.488E+01 -.158E+02 -.434E+02 -.617E+01 0.197E+02 0.381E+02 0.132E+01 -.385E+01 0.538E+01 -.147E-04 0.123E-03 -.371E-03 0.162E+02 0.677E+02 -.156E+03 -.170E+02 -.753E+02 0.154E+03 0.805E+00 0.758E+01 0.177E+01 0.101E-03 0.742E-04 -.367E-04 0.488E+01 -.158E+02 -.434E+02 -.617E+01 0.197E+02 0.381E+02 0.132E+01 -.385E+01 0.538E+01 -.155E-04 0.118E-03 -.363E-03 0.162E+02 0.677E+02 -.156E+03 -.170E+02 -.753E+02 0.154E+03 0.805E+00 0.758E+01 0.177E+01 0.101E-03 0.742E-04 -.399E-04 -.491E+02 0.152E+02 -.974E+02 0.552E+02 -.191E+02 0.957E+02 -.602E+01 0.393E+01 0.165E+01 0.348E-04 -.571E-04 -.174E-03 -.482E+02 -.137E+02 -.139E+03 0.539E+02 0.157E+02 0.135E+03 -.575E+01 -.194E+01 0.373E+01 -.434E-04 -.629E-04 -.536E-05 -.491E+02 0.152E+02 -.974E+02 0.552E+02 -.191E+02 0.957E+02 -.602E+01 0.393E+01 0.165E+01 0.337E-04 -.635E-04 -.172E-03 -.482E+02 -.137E+02 -.139E+03 0.539E+02 0.157E+02 0.135E+03 -.575E+01 -.194E+01 0.373E+01 -.437E-04 -.654E-04 -.801E-05 0.429E+02 0.196E+02 -.112E+03 -.486E+02 -.236E+02 0.110E+03 0.559E+01 0.400E+01 0.149E+01 -.912E-04 -.263E-04 -.409E-03 0.695E+02 -.253E+02 -.219E+03 -.766E+02 0.278E+02 0.223E+03 0.707E+01 -.255E+01 -.370E+01 -.868E-04 -.553E-04 -.430E-04 0.429E+02 0.196E+02 -.112E+03 -.486E+02 -.236E+02 0.110E+03 0.559E+01 0.400E+01 0.149E+01 -.915E-04 -.203E-04 -.412E-03 0.695E+02 -.253E+02 -.219E+03 -.766E+02 0.278E+02 0.223E+03 0.707E+01 -.255E+01 -.370E+01 -.870E-04 -.544E-04 -.417E-04 -.389E+01 -.177E+02 -.503E+02 0.501E+01 0.218E+02 0.448E+02 -.118E+01 -.403E+01 0.552E+01 0.100E-03 0.586E-04 -.228E-03 0.696E+01 0.468E+02 -.128E+03 -.877E+01 -.526E+02 0.124E+03 0.179E+01 0.576E+01 0.403E+01 0.672E-06 -.755E-04 -.279E-03 -.389E+01 -.177E+02 -.503E+02 0.501E+01 0.218E+02 0.448E+02 -.118E+01 -.403E+01 0.552E+01 0.991E-04 0.636E-04 -.236E-03 0.696E+01 0.468E+02 -.128E+03 -.877E+01 -.526E+02 0.124E+03 0.179E+01 0.576E+01 0.403E+01 0.373E-06 -.756E-04 -.275E-03 0.699E+02 -.301E+02 -.224E+03 -.768E+02 0.330E+02 0.228E+03 0.688E+01 -.281E+01 -.388E+01 -.603E-04 -.234E-05 0.180E-03 0.391E+02 0.188E+01 -.349E+01 -.456E+02 -.245E+01 -.124E+01 0.655E+01 0.513E+00 0.466E+01 0.223E-03 -.463E-05 -.472E-03 0.699E+02 -.301E+02 -.224E+03 -.768E+02 0.330E+02 0.228E+03 0.688E+01 -.281E+01 -.388E+01 -.604E-04 -.176E-05 0.180E-03 0.391E+02 0.188E+01 -.349E+01 -.456E+02 -.245E+01 -.124E+01 0.655E+01 0.513E+00 0.466E+01 0.221E-03 0.769E-05 -.456E-03 -.461E+02 0.427E+02 -.238E+03 0.506E+02 -.474E+02 0.243E+03 -.455E+01 0.475E+01 -.516E+01 0.877E-04 0.142E-04 -.172E-03 -.325E+02 0.200E+02 -.119E+02 0.388E+02 -.225E+02 0.810E+01 -.630E+01 0.244E+01 0.377E+01 -.215E-03 0.443E-04 -.436E-03 -.461E+02 0.427E+02 -.238E+03 0.506E+02 -.474E+02 0.243E+03 -.455E+01 0.475E+01 -.516E+01 0.877E-04 0.136E-04 -.172E-03 -.325E+02 0.200E+02 -.119E+02 0.388E+02 -.225E+02 0.810E+01 -.630E+01 0.244E+01 0.377E+01 -.215E-03 0.347E-04 -.454E-03 ----------------------------------------------------------------------------------------------- 0.155E+02 0.524E+02 0.861E+02 0.995E-13 0.139E-12 -.314E-12 -.155E+02 -.524E+02 -.861E+02 -.258E-02 -.577E-02 0.952E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09989 -0.11265 15.10770 -0.053367 0.032963 0.013562 3.50535 4.83765 15.10770 -0.053367 0.032963 0.013562 6.87028 9.09480 21.21300 0.049657 0.035301 0.000516 3.26505 4.14451 21.21300 0.049657 0.035301 0.000516 3.12977 8.12165 18.88088 0.030740 -0.029556 -0.013514 3.86424 1.65263 12.58324 0.036666 0.050268 -0.033347 6.73500 3.17136 18.88088 0.030740 -0.029556 -0.013514 0.25901 6.60292 12.58324 0.036666 0.050268 -0.033347 0.77255 2.36594 18.71679 -0.045033 0.037478 -0.010252 6.42736 7.63352 12.38822 -0.019690 -0.014300 0.014376 4.37778 7.31623 18.71679 -0.045033 0.037478 -0.010252 2.82213 2.68323 12.38822 -0.019690 -0.014300 0.014376 3.18828 8.77297 20.28905 0.022569 -0.014402 -0.034830 3.86184 0.60135 11.59679 -0.001703 -0.014267 0.032641 6.79352 3.82268 20.28905 0.022569 -0.014402 -0.034830 0.25661 5.55164 11.59679 -0.001703 -0.014267 0.032641 3.01999 9.16719 17.89090 0.042424 0.037256 -0.022842 3.62669 1.01865 14.00145 -0.018625 -0.002498 -0.008041 6.62522 4.21690 17.89090 0.042424 0.037256 -0.022842 0.02145 5.96895 14.00145 -0.018625 -0.002498 -0.008041 1.96757 7.18666 18.89288 0.023674 0.003083 -0.012708 5.21203 2.33868 12.69364 -0.006025 -0.007813 0.008958 5.57281 2.23636 18.89288 0.023674 0.003083 -0.012708 1.60680 7.28897 12.69364 -0.006025 -0.007813 0.008958 1.33465 0.78266 16.36268 -0.008014 -0.034951 -0.018402 5.38872 8.92648 14.32838 0.025796 -0.020421 0.005484 4.93988 5.73295 16.36268 -0.008014 -0.034951 -0.018402 1.78348 3.97618 14.32838 0.025796 -0.020421 0.005484 2.14229 4.93698 16.88665 -0.027578 0.033654 -0.009701 4.84510 4.78584 13.65973 0.003512 -0.029172 -0.003057 5.74753 -0.01331 16.88665 -0.027578 0.033654 -0.009701 1.23986 9.73614 13.65973 0.003512 -0.029172 -0.003057 0.54731 7.83464 15.79341 0.000324 -0.029630 0.004866 6.62480 1.92913 14.74375 0.000094 0.014162 -0.023023 4.15255 2.88435 15.79341 0.000324 -0.029630 0.004866 3.01957 6.87942 14.74375 0.000094 0.014162 -0.023023 1.13535 0.60379 20.59010 0.025747 -0.017208 -0.051211 1.27082 7.92438 21.90705 0.036074 0.001068 0.019498 4.74058 5.55409 20.59010 0.025747 -0.017208 -0.051211 4.87606 2.97408 21.90705 0.036074 0.001068 0.019498 1.66395 5.39095 20.78129 -0.011617 -0.020168 0.006652 1.96489 2.72433 22.08020 0.026544 0.009244 0.015501 5.26919 0.44066 20.78129 -0.011617 -0.020168 0.006652 5.57012 7.67463 22.08020 0.026544 0.009244 0.015501 3.41277 5.12910 23.12038 -0.007542 -0.054459 0.007658 3.20212 3.21352 19.45954 -0.009501 0.002812 0.011436 7.01801 0.17881 23.12038 -0.007542 -0.054459 0.007658 6.80735 8.16382 19.45954 -0.009501 0.002812 0.011436 1.07236 1.42067 17.05087 -0.039930 0.025199 0.032731 5.71278 8.41523 13.49188 -0.009178 -0.016975 0.002114 4.67759 6.37096 17.05087 -0.039930 0.025199 0.032731 2.10755 3.46494 13.49188 -0.009178 -0.016975 0.002114 1.96923 0.17753 16.79688 0.015460 -0.002628 0.014865 4.71356 9.62229 14.05577 -0.022196 0.010633 -0.012552 5.57446 5.12782 16.79688 0.015460 -0.002628 0.014865 1.10833 4.67199 14.05577 -0.022196 0.010633 -0.012552 1.39393 4.47125 16.46129 0.018001 0.004462 -0.005679 5.72585 5.24663 13.75084 0.014270 0.009894 0.031612 4.99916 9.42154 16.46129 0.018001 0.004462 -0.005679 2.12061 0.29634 13.75084 0.014270 0.009894 0.031612 1.81333 5.84755 17.02577 -0.022884 -0.026234 -0.035969 4.98551 3.97434 13.09665 -0.007276 0.009300 -0.007919 5.41857 0.89726 17.02577 -0.022884 -0.026234 -0.035969 1.38028 8.92464 13.09665 -0.007276 0.009300 -0.007919 1.50680 7.77326 15.55933 -0.020077 -0.013790 -0.009518 6.07173 2.04631 13.85497 -0.006945 -0.030887 0.009290 5.11204 2.82297 15.55933 -0.020077 -0.013790 -0.009518 2.46649 6.99661 13.85497 -0.006945 -0.030887 0.009290 0.17777 7.11961 15.15821 0.033097 0.032287 0.024515 0.23325 2.45126 14.59105 0.004765 -0.003649 0.002450 3.78300 2.16931 15.15821 0.033097 0.032287 0.024515 3.83848 7.40156 14.59105 0.004765 -0.003649 0.002450 0.94468 1.18259 19.77604 0.013763 0.034526 0.014259 1.17569 6.96774 21.67191 -0.007352 -0.011496 0.032123 4.54991 6.13289 19.77604 0.013763 0.034526 0.014259 4.78092 2.01744 21.67191 -0.007352 -0.011496 0.032123 1.94870 0.07011 20.35596 0.024210 0.021521 -0.003461 2.07890 8.18780 21.36678 -0.036093 0.008821 0.036476 5.55393 5.02040 20.35596 0.024210 0.021521 -0.003461 5.68413 3.23751 21.36678 -0.036093 0.008821 0.036476 0.86390 4.82036 20.55245 -0.012574 -0.008396 -0.022680 1.13837 3.01400 22.50087 -0.014011 -0.013737 -0.016629 4.46914 -0.12993 20.55245 -0.012574 -0.008396 -0.022680 4.74361 7.96430 22.50087 -0.014011 -0.013737 -0.016629 1.82770 5.97809 19.97245 -0.033835 0.038300 0.014044 1.69693 1.93216 21.52334 -0.011493 -0.019663 0.036231 5.43294 1.02779 19.97245 -0.033835 0.038300 0.014044 5.30217 6.88245 21.52334 -0.011493 -0.019663 0.036231 2.61847 5.43612 23.59113 -0.010167 0.028458 0.031831 2.40705 3.14600 18.88353 0.019508 -0.035986 -0.046378 6.22371 0.48582 23.59113 -0.010167 0.028458 0.031831 6.01229 8.09630 18.88353 0.019508 -0.035986 -0.046378 0.31581 -0.37233 23.74412 -0.014968 -0.005637 0.007351 0.39977 7.85127 18.97071 0.010777 -0.002768 -0.029325 3.92104 4.57797 23.74412 -0.014968 -0.005637 0.007351 4.00501 2.90097 18.97071 0.010777 -0.002768 -0.029325 ----------------------------------------------------------------------------------- total drift: -0.004604 0.001849 -0.001658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5382386988 eV energy without entropy= -504.5223782679 energy(sigma->0) = -504.53030848 d Force = 0.3656144E-02[ 0.260E-02, 0.471E-02] d Energy = 0.3663555E-02-0.741E-05 d Force =-0.4972370E+01[-0.496E+01,-0.499E+01] d Ewald =-0.4972375E+01 0.500E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003664 1 .order -0.003656 -0.004710 -0.002602 (g-gl).g = 0.146E-01 g.g = 0.150E-01 gl.gl = 0.189E-01 g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho = 0.431E-04 gamma = 0.77025 trial = 0.31296 opt step = 0.69943 (harmonic = 0.69943) maximal distance =0.00937081 next E = -504.539838 (d E = -0.00526) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1016159E-02 (-0.1892945E+00) number of electron 320.0000002 magnetization augmentation part 24.2811977 magnetization free energy = -0.499320929643E+03 energy without entropy= -0.499304647513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3462627E-02 (-0.3651363E-02) number of electron 320.0000002 magnetization augmentation part 24.2897617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.499324392270E+03 energy without entropy= -0.499310436152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1678040E-02 (-0.1487249E-03) number of electron 320.0000002 magnetization augmentation part 24.2589860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6578 1.0887 0.2269 free energy = -0.499326070310E+03 energy without entropy= -0.499305434716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2047536E-02 (-0.9533357E-04) number of electron 320.0000002 magnetization augmentation part 24.2869242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.0616 0.9649 0.1900 free energy = -0.499324022774E+03 energy without entropy= -0.499309178087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5168416E-04 (-0.4975690E-04) number of electron 320.0000002 magnetization augmentation part 24.2827619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 2.1727 0.9695 0.9695 0.1893 free energy = -0.499323971090E+03 energy without entropy= -0.499307927292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5016303E-05 (-0.1007377E-04) number of electron 320.0000002 magnetization augmentation part 24.2835642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 2.2281 1.0048 1.0048 0.1891 0.5363 free energy = -0.499323976106E+03 energy without entropy= -0.499308139998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4603829E-05 (-0.1594197E-04) number of electron 320.0000002 magnetization augmentation part 24.2834438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 2.3138 1.1572 1.1572 0.7506 0.1892 0.2133 free energy = -0.499323980710E+03 energy without entropy= -0.499308123345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6016628E-05 (-0.6348766E-05) number of electron 320.0000002 magnetization augmentation part 24.2834438 magnetization free energy = -0.499323974694E+03 energy without entropy= -0.499308080948E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5559 2 -41.5559 3 -44.5003 4 -44.5003 5 -99.8668 6 -96.0173 7 -99.8668 8 -96.0170 9 -79.6174 10 -75.7102 11 -79.6174 12 -75.7105 13 -79.8480 14 -75.3113 15 -79.8480 16 -75.3111 17 -79.1955 18 -76.1614 19 -79.1955 20 -76.1613 21 -79.5918 22 -75.9688 23 -79.5918 24 -75.9685 25 -78.3883 26 -77.0642 27 -78.3883 28 -77.0643 29 -78.7196 30 -76.5270 31 -78.7196 32 -76.5270 33 -77.4805 34 -77.3972 35 -77.4805 36 -77.3972 37 -80.5590 38 -80.5442 39 -80.5590 40 -80.5442 41 -80.4952 42 -80.8261 43 -80.4952 44 -80.8261 45 -81.7491 46 -79.8400 47 -81.7491 48 -79.8400 49 -42.3408 50 -39.6089 51 -42.3408 52 -39.6089 53 -42.1128 54 -40.1807 55 -42.1128 56 -40.1807 57 -42.4388 58 -39.7996 59 -42.4388 60 -39.7996 61 -42.4868 62 -39.7239 63 -42.4868 64 -39.7238 65 -41.1480 66 -39.6214 67 -41.1480 68 -39.6213 69 -40.2206 70 -41.1544 71 -40.2206 72 -41.1544 73 -43.3785 74 -44.1081 75 -43.3785 76 -44.1081 77 -43.8310 78 -43.7155 79 -43.8310 80 -43.7155 81 -43.5567 82 -44.9273 83 -43.5567 84 -44.9273 85 -43.4528 86 -43.7897 87 -43.4528 88 -43.7897 89 -45.6084 90 -43.2483 91 -45.6084 92 -43.2483 93 -45.4759 94 -43.1235 95 -45.4759 96 -43.1235 E-fermi : -1.8378 XC(G=0): -4.3213 alpha+bet : -3.1374 Fermi energy: -1.8377763559 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2987 2.00000 2 -28.2819 2.00000 3 -26.4305 2.00000 4 -26.4238 2.00000 5 -25.6091 2.00000 6 -25.5655 2.00000 7 -25.3502 2.00000 8 -25.3302 2.00000 9 -25.2321 2.00000 10 -25.0528 2.00000 11 -24.9326 2.00000 12 -24.9187 2.00000 13 -24.5077 2.00000 14 -24.5006 2.00000 15 -24.4333 2.00000 16 -24.4131 2.00000 17 -24.1470 2.00000 18 -24.1358 2.00000 19 -24.1322 2.00000 20 -24.1097 2.00000 21 -23.9496 2.00000 22 -23.8405 2.00000 23 -23.4524 2.00000 24 -23.4396 2.00000 25 -23.1491 2.00000 26 -23.1344 2.00000 27 -22.1778 2.00000 28 -22.1681 2.00000 29 -21.8345 2.00000 30 -21.8322 2.00000 31 -21.6067 2.00000 32 -21.5202 2.00000 33 -21.2233 2.00000 34 -21.1287 2.00000 35 -20.3361 2.00000 36 -20.2924 2.00000 37 -20.2856 2.00000 38 -20.2507 2.00000 39 -20.1269 2.00000 40 -20.0446 2.00000 41 -14.6334 2.00000 42 -14.2989 2.00000 43 -14.2805 2.00000 44 -14.2073 2.00000 45 -13.6418 2.00000 46 -13.4789 2.00000 47 -13.2942 2.00000 48 -13.2339 2.00000 49 -13.1478 2.00000 50 -12.8232 2.00000 51 -12.7782 2.00000 52 -12.6653 2.00000 53 -12.5589 2.00000 54 -12.5260 2.00000 55 -11.8710 2.00000 56 -11.7118 2.00000 57 -11.5903 2.00000 58 -11.4682 2.00000 59 -11.3809 2.00000 60 -11.3422 2.00000 61 -11.2775 2.00000 62 -11.2623 2.00000 63 -11.1706 2.00000 64 -10.9868 2.00000 65 -10.8445 2.00000 66 -10.8416 2.00000 67 -10.6100 2.00000 68 -10.6062 2.00000 69 -10.4756 2.00000 70 -10.3437 2.00000 71 -10.2057 2.00000 72 -10.0855 2.00000 73 -10.0245 2.00000 74 -9.9701 2.00000 75 -9.9242 2.00000 76 -9.8948 2.00000 77 -9.8939 2.00000 78 -9.7603 2.00000 79 -9.6373 2.00000 80 -9.5982 2.00000 81 -9.5794 2.00000 82 -9.4801 2.00000 83 -9.4345 2.00000 84 -9.3849 2.00000 85 -9.1513 2.00000 86 -8.6912 2.00000 87 -8.6635 2.00000 88 -8.5320 2.00000 89 -8.5200 2.00000 90 -8.3879 2.00000 91 -8.3376 2.00000 92 -8.3053 2.00000 93 -8.2398 2.00000 94 -8.1993 2.00000 95 -8.1575 2.00000 96 -8.1357 2.00000 97 -8.0368 2.00000 98 -8.0209 2.00000 99 -7.9004 2.00000 100 -7.8193 2.00000 101 -7.7902 2.00000 102 -7.7419 2.00000 103 -7.7132 2.00000 104 -7.7036 2.00000 105 -7.6522 2.00000 106 -7.6374 2.00000 107 -7.6092 2.00000 108 -7.5589 2.00000 109 -7.5547 2.00000 110 -7.5268 2.00000 111 -7.5102 2.00000 112 -7.4832 2.00000 113 -7.4655 2.00000 114 -7.2671 2.00000 115 -7.1037 2.00000 116 -6.9613 2.00000 117 -6.7960 2.00000 118 -6.7940 2.00000 119 -6.7104 2.00000 120 -6.6930 2.00000 121 -6.6421 2.00000 122 -6.6229 2.00000 123 -6.5115 2.00000 124 -6.4141 2.00000 125 -6.2812 2.00000 126 -6.1142 2.00000 127 -6.0270 2.00000 128 -6.0038 2.00000 129 -5.9083 2.00000 130 -5.9070 2.00000 131 -5.8797 2.00000 132 -5.8112 2.00000 133 -5.5210 2.00000 134 -5.4468 2.00000 135 -5.2593 2.00000 136 -5.2428 2.00000 137 -5.0038 2.00000 138 -4.9521 2.00000 139 -4.8768 2.00000 140 -4.7190 2.00000 141 -4.5689 2.00000 142 -4.4383 2.00000 143 -4.4084 2.00000 144 -4.3275 2.00000 145 -4.2276 2.00000 146 -4.1790 2.00000 147 -3.9386 2.00000 148 -3.9046 2.00000 149 -3.7778 2.00000 150 -3.7709 2.00000 151 -3.6786 2.00000 152 -3.6767 2.00000 153 -3.4587 2.00000 154 -3.4045 2.00000 155 -2.4867 2.00000 156 -2.4029 2.00000 157 -2.2005 2.00000 158 -2.1173 2.00000 159 -1.9144 1.96987 160 -1.8824 1.79280 161 -1.8335 0.90345 162 -0.6942 0.00000 163 -0.0242 0.00000 164 -0.0214 0.00000 165 0.6519 0.00000 166 0.9754 0.00000 167 1.4076 0.00000 168 1.5628 0.00000 169 1.7503 0.00000 170 1.7518 0.00000 171 2.0515 0.00000 172 2.1244 0.00000 173 2.4266 0.00000 174 2.4647 0.00000 175 2.6441 0.00000 176 2.7065 0.00000 177 2.7746 0.00000 178 2.8257 0.00000 179 2.9710 0.00000 180 3.0506 0.00000 181 3.0760 0.00000 182 3.1459 0.00000 183 3.1462 0.00000 184 3.3278 0.00000 185 3.3382 0.00000 186 3.4598 0.00000 187 3.5153 0.00000 188 3.6176 0.00000 189 3.6280 0.00000 190 3.7783 0.00000 191 3.7857 0.00000 192 3.9856 0.00000 193 4.0021 0.00000 194 4.1688 0.00000 195 4.1943 0.00000 196 4.2261 0.00000 197 4.2609 0.00000 198 4.3512 0.00000 199 4.4784 0.00000 200 4.4840 0.00000 201 4.6119 0.00000 202 4.7462 0.00000 203 4.9271 0.00000 204 4.9624 0.00000 205 4.9785 0.00000 206 4.9993 0.00000 207 5.1023 0.00000 208 5.1925 0.00000 209 5.2905 0.00000 210 5.3143 0.00000 211 5.3586 0.00000 212 5.4111 0.00000 213 5.4767 0.00000 214 5.5526 0.00000 215 5.5751 0.00000 216 5.6348 0.00000 217 5.6813 0.00000 218 5.7062 0.00000 219 5.7709 0.00000 220 5.8108 0.00000 221 5.8273 0.00000 222 5.8827 0.00000 223 5.9446 0.00000 224 6.0227 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2924 2.00000 2 -28.2839 2.00000 3 -26.4287 2.00000 4 -26.4253 2.00000 5 -25.5989 2.00000 6 -25.5770 2.00000 7 -25.3488 2.00000 8 -25.3388 2.00000 9 -25.1897 2.00000 10 -25.0963 2.00000 11 -24.9427 2.00000 12 -24.9345 2.00000 13 -24.5537 2.00000 14 -24.5468 2.00000 15 -24.4276 2.00000 16 -24.4175 2.00000 17 -24.1864 2.00000 18 -24.1799 2.00000 19 -24.0352 2.00000 20 -24.0128 2.00000 21 -23.9111 2.00000 22 -23.8431 2.00000 23 -23.4525 2.00000 24 -23.4461 2.00000 25 -23.1442 2.00000 26 -23.1366 2.00000 27 -22.1730 2.00000 28 -22.1677 2.00000 29 -21.8602 2.00000 30 -21.8570 2.00000 31 -21.5643 2.00000 32 -21.5202 2.00000 33 -21.1959 2.00000 34 -21.1516 2.00000 35 -20.3217 2.00000 36 -20.2944 2.00000 37 -20.2873 2.00000 38 -20.2758 2.00000 39 -20.1006 2.00000 40 -20.0593 2.00000 41 -14.6104 2.00000 42 -14.4295 2.00000 43 -14.2918 2.00000 44 -14.2847 2.00000 45 -13.6314 2.00000 46 -13.5381 2.00000 47 -13.2890 2.00000 48 -13.2387 2.00000 49 -12.9978 2.00000 50 -12.9975 2.00000 51 -12.8835 2.00000 52 -12.7409 2.00000 53 -12.5011 2.00000 54 -12.3706 2.00000 55 -11.8339 2.00000 56 -11.7929 2.00000 57 -11.4998 2.00000 58 -11.4609 2.00000 59 -11.3003 2.00000 60 -11.2822 2.00000 61 -11.1828 2.00000 62 -11.1779 2.00000 63 -11.0756 2.00000 64 -10.9602 2.00000 65 -10.8289 2.00000 66 -10.7340 2.00000 67 -10.7166 2.00000 68 -10.6250 2.00000 69 -10.5075 2.00000 70 -10.4183 2.00000 71 -10.1566 2.00000 72 -10.0535 2.00000 73 -9.9780 2.00000 74 -9.9752 2.00000 75 -9.9578 2.00000 76 -9.8848 2.00000 77 -9.7940 2.00000 78 -9.7760 2.00000 79 -9.7152 2.00000 80 -9.6598 2.00000 81 -9.5452 2.00000 82 -9.4526 2.00000 83 -9.4425 2.00000 84 -9.3493 2.00000 85 -9.1160 2.00000 86 -8.8286 2.00000 87 -8.6527 2.00000 88 -8.5511 2.00000 89 -8.5138 2.00000 90 -8.4114 2.00000 91 -8.3530 2.00000 92 -8.3260 2.00000 93 -8.2227 2.00000 94 -8.1943 2.00000 95 -8.0991 2.00000 96 -8.0825 2.00000 97 -7.9990 2.00000 98 -7.9899 2.00000 99 -7.9458 2.00000 100 -7.9096 2.00000 101 -7.8465 2.00000 102 -7.8248 2.00000 103 -7.7734 2.00000 104 -7.7273 2.00000 105 -7.7024 2.00000 106 -7.6214 2.00000 107 -7.6074 2.00000 108 -7.5541 2.00000 109 -7.5409 2.00000 110 -7.5237 2.00000 111 -7.4694 2.00000 112 -7.4640 2.00000 113 -7.4362 2.00000 114 -7.3758 2.00000 115 -7.0239 2.00000 116 -6.9887 2.00000 117 -6.7943 2.00000 118 -6.7837 2.00000 119 -6.6945 2.00000 120 -6.6712 2.00000 121 -6.6670 2.00000 122 -6.6435 2.00000 123 -6.3958 2.00000 124 -6.3888 2.00000 125 -6.2315 2.00000 126 -6.1591 2.00000 127 -6.1239 2.00000 128 -6.0644 2.00000 129 -5.9200 2.00000 130 -5.9118 2.00000 131 -5.8918 2.00000 132 -5.8858 2.00000 133 -5.5485 2.00000 134 -5.4913 2.00000 135 -5.2461 2.00000 136 -5.2286 2.00000 137 -5.0018 2.00000 138 -4.9796 2.00000 139 -4.8729 2.00000 140 -4.7992 2.00000 141 -4.5269 2.00000 142 -4.4730 2.00000 143 -4.3482 2.00000 144 -4.3071 2.00000 145 -4.2391 2.00000 146 -4.2352 2.00000 147 -3.9256 2.00000 148 -3.9215 2.00000 149 -3.7677 2.00000 150 -3.7535 2.00000 151 -3.6973 2.00000 152 -3.6910 2.00000 153 -3.4348 2.00000 154 -3.4062 2.00000 155 -2.4579 2.00000 156 -2.4170 2.00000 157 -2.1761 2.00000 158 -2.1355 2.00000 159 -1.9126 1.96560 160 -1.8965 1.90315 161 -1.4884 0.00000 162 -0.7364 0.00000 163 -0.1158 0.00000 164 0.2433 0.00000 165 0.4486 0.00000 166 0.7890 0.00000 167 1.1582 0.00000 168 1.4843 0.00000 169 1.5463 0.00000 170 1.9193 0.00000 171 2.1340 0.00000 172 2.3079 0.00000 173 2.3786 0.00000 174 2.5529 0.00000 175 2.6101 0.00000 176 2.7195 0.00000 177 2.8380 0.00000 178 2.8453 0.00000 179 3.0735 0.00000 180 3.1069 0.00000 181 3.2055 0.00000 182 3.2616 0.00000 183 3.2954 0.00000 184 3.3527 0.00000 185 3.3607 0.00000 186 3.3875 0.00000 187 3.5068 0.00000 188 3.6711 0.00000 189 3.7727 0.00000 190 3.7886 0.00000 191 3.8361 0.00000 192 3.8954 0.00000 193 4.0157 0.00000 194 4.1042 0.00000 195 4.1373 0.00000 196 4.3038 0.00000 197 4.4470 0.00000 198 4.4819 0.00000 199 4.4975 0.00000 200 4.5836 0.00000 201 4.6405 0.00000 202 4.6874 0.00000 203 4.7785 0.00000 204 4.7888 0.00000 205 4.8322 0.00000 206 5.0005 0.00000 207 5.0432 0.00000 208 5.1466 0.00000 209 5.1646 0.00000 210 5.2524 0.00000 211 5.3820 0.00000 212 5.4196 0.00000 213 5.4472 0.00000 214 5.5068 0.00000 215 5.5756 0.00000 216 5.5767 0.00000 217 5.6680 0.00000 218 5.7411 0.00000 219 5.7889 0.00000 220 5.7927 0.00000 221 5.9013 0.00000 222 5.9336 0.00000 223 5.9876 0.00000 224 6.0584 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2904 2.00000 2 -28.2904 2.00000 3 -26.4271 2.00000 4 -26.4271 2.00000 5 -25.5840 2.00000 6 -25.5840 2.00000 7 -25.3723 2.00000 8 -25.3723 2.00000 9 -25.0929 2.00000 10 -25.0929 2.00000 11 -24.9492 2.00000 12 -24.9492 2.00000 13 -24.5049 2.00000 14 -24.5049 2.00000 15 -24.4234 2.00000 16 -24.4232 2.00000 17 -24.1462 2.00000 18 -24.1462 2.00000 19 -24.1186 2.00000 20 -24.1186 2.00000 21 -23.8883 2.00000 22 -23.8883 2.00000 23 -23.4463 2.00000 24 -23.4463 2.00000 25 -23.1424 2.00000 26 -23.1424 2.00000 27 -22.1733 2.00000 28 -22.1733 2.00000 29 -21.8339 2.00000 30 -21.8339 2.00000 31 -21.5621 2.00000 32 -21.5620 2.00000 33 -21.1799 2.00000 34 -21.1798 2.00000 35 -20.3095 2.00000 36 -20.3093 2.00000 37 -20.2683 2.00000 38 -20.2681 2.00000 39 -20.0871 2.00000 40 -20.0870 2.00000 41 -14.4765 2.00000 42 -14.4765 2.00000 43 -14.2882 2.00000 44 -14.2882 2.00000 45 -13.4018 2.00000 46 -13.4018 2.00000 47 -13.3128 2.00000 48 -13.3128 2.00000 49 -13.0259 2.00000 50 -13.0259 2.00000 51 -12.7560 2.00000 52 -12.7560 2.00000 53 -12.5851 2.00000 54 -12.5851 2.00000 55 -11.6847 2.00000 56 -11.6847 2.00000 57 -11.5387 2.00000 58 -11.5387 2.00000 59 -11.3927 2.00000 60 -11.3927 2.00000 61 -11.2336 2.00000 62 -11.2336 2.00000 63 -11.0977 2.00000 64 -11.0977 2.00000 65 -10.7777 2.00000 66 -10.7776 2.00000 67 -10.6656 2.00000 68 -10.6656 2.00000 69 -10.5517 2.00000 70 -10.5517 2.00000 71 -10.1047 2.00000 72 -10.1047 2.00000 73 -10.0016 2.00000 74 -10.0016 2.00000 75 -9.8711 2.00000 76 -9.8711 2.00000 77 -9.6807 2.00000 78 -9.6807 2.00000 79 -9.6364 2.00000 80 -9.6364 2.00000 81 -9.5903 2.00000 82 -9.5903 2.00000 83 -9.4523 2.00000 84 -9.4523 2.00000 85 -8.9666 2.00000 86 -8.9666 2.00000 87 -8.5766 2.00000 88 -8.5766 2.00000 89 -8.4172 2.00000 90 -8.4172 2.00000 91 -8.3153 2.00000 92 -8.3153 2.00000 93 -8.2578 2.00000 94 -8.2578 2.00000 95 -8.1136 2.00000 96 -8.1135 2.00000 97 -8.0094 2.00000 98 -8.0094 2.00000 99 -7.8722 2.00000 100 -7.8722 2.00000 101 -7.7937 2.00000 102 -7.7937 2.00000 103 -7.6469 2.00000 104 -7.6469 2.00000 105 -7.6154 2.00000 106 -7.6154 2.00000 107 -7.5730 2.00000 108 -7.5730 2.00000 109 -7.5410 2.00000 110 -7.5410 2.00000 111 -7.5335 2.00000 112 -7.5335 2.00000 113 -7.3884 2.00000 114 -7.3884 2.00000 115 -7.0828 2.00000 116 -7.0828 2.00000 117 -6.8510 2.00000 118 -6.8510 2.00000 119 -6.6833 2.00000 120 -6.6833 2.00000 121 -6.6240 2.00000 122 -6.6240 2.00000 123 -6.4314 2.00000 124 -6.4313 2.00000 125 -6.1309 2.00000 126 -6.1308 2.00000 127 -6.0607 2.00000 128 -6.0607 2.00000 129 -5.9117 2.00000 130 -5.9117 2.00000 131 -5.8467 2.00000 132 -5.8467 2.00000 133 -5.4719 2.00000 134 -5.4719 2.00000 135 -5.2604 2.00000 136 -5.2604 2.00000 137 -4.9769 2.00000 138 -4.9769 2.00000 139 -4.7802 2.00000 140 -4.7802 2.00000 141 -4.4977 2.00000 142 -4.4977 2.00000 143 -4.3627 2.00000 144 -4.3627 2.00000 145 -4.2387 2.00000 146 -4.2386 2.00000 147 -3.9213 2.00000 148 -3.9212 2.00000 149 -3.7474 2.00000 150 -3.7472 2.00000 151 -3.7099 2.00000 152 -3.7098 2.00000 153 -3.4257 2.00000 154 -3.4257 2.00000 155 -2.4401 2.00000 156 -2.4400 2.00000 157 -2.1582 2.00000 158 -2.1580 2.00000 159 -1.9017 1.92940 160 -1.9015 1.92852 161 -1.4433 0.00000 162 -1.4433 0.00000 163 0.3376 0.00000 164 0.3376 0.00000 165 0.9923 0.00000 166 0.9923 0.00000 167 1.1698 0.00000 168 1.1698 0.00000 169 1.6009 0.00000 170 1.6009 0.00000 171 1.9187 0.00000 172 1.9187 0.00000 173 2.4040 0.00000 174 2.4040 0.00000 175 2.7770 0.00000 176 2.7770 0.00000 177 2.8986 0.00000 178 2.8986 0.00000 179 3.1253 0.00000 180 3.1253 0.00000 181 3.1724 0.00000 182 3.1724 0.00000 183 3.2537 0.00000 184 3.2537 0.00000 185 3.4089 0.00000 186 3.4089 0.00000 187 3.6111 0.00000 188 3.6111 0.00000 189 3.7073 0.00000 190 3.7073 0.00000 191 3.9338 0.00000 192 3.9338 0.00000 193 4.2184 0.00000 194 4.2184 0.00000 195 4.2398 0.00000 196 4.2398 0.00000 197 4.3400 0.00000 198 4.3400 0.00000 199 4.4534 0.00000 200 4.4534 0.00000 201 4.6728 0.00000 202 4.6728 0.00000 203 4.7903 0.00000 204 4.7903 0.00000 205 4.9286 0.00000 206 4.9286 0.00000 207 5.0187 0.00000 208 5.0187 0.00000 209 5.0593 0.00000 210 5.0593 0.00000 211 5.2905 0.00000 212 5.2906 0.00000 213 5.4687 0.00000 214 5.4688 0.00000 215 5.6197 0.00000 216 5.6197 0.00000 217 5.6721 0.00000 218 5.6721 0.00000 219 5.7288 0.00000 220 5.7288 0.00000 221 5.8513 0.00000 222 5.8513 0.00000 223 5.8984 0.00000 224 5.8984 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2890 2.00000 2 -28.2873 2.00000 3 -26.4275 2.00000 4 -26.4264 2.00000 5 -25.5944 2.00000 6 -25.5694 2.00000 7 -25.3785 2.00000 8 -25.3756 2.00000 9 -25.0905 2.00000 10 -25.0882 2.00000 11 -24.9858 2.00000 12 -24.9362 2.00000 13 -24.5623 2.00000 14 -24.5525 2.00000 15 -24.4229 2.00000 16 -24.4222 2.00000 17 -24.1856 2.00000 18 -24.1809 2.00000 19 -24.0403 2.00000 20 -24.0006 2.00000 21 -23.9054 2.00000 22 -23.8495 2.00000 23 -23.4498 2.00000 24 -23.4486 2.00000 25 -23.1472 2.00000 26 -23.1340 2.00000 27 -22.1719 2.00000 28 -22.1690 2.00000 29 -21.8671 2.00000 30 -21.8541 2.00000 31 -21.5562 2.00000 32 -21.5177 2.00000 33 -21.2083 2.00000 34 -21.1456 2.00000 35 -20.3226 2.00000 36 -20.3005 2.00000 37 -20.2798 2.00000 38 -20.2768 2.00000 39 -20.1012 2.00000 40 -20.0578 2.00000 41 -14.5627 2.00000 42 -14.5120 2.00000 43 -14.2942 2.00000 44 -14.2835 2.00000 45 -13.5504 2.00000 46 -13.3978 2.00000 47 -13.3086 2.00000 48 -13.3005 2.00000 49 -13.0891 2.00000 50 -13.0408 2.00000 51 -12.8667 2.00000 52 -12.7700 2.00000 53 -12.5510 2.00000 54 -12.3754 2.00000 55 -11.7144 2.00000 56 -11.6438 2.00000 57 -11.5273 2.00000 58 -11.5250 2.00000 59 -11.3971 2.00000 60 -11.2426 2.00000 61 -11.2424 2.00000 62 -11.1371 2.00000 63 -11.0088 2.00000 64 -11.0047 2.00000 65 -10.8276 2.00000 66 -10.7634 2.00000 67 -10.7255 2.00000 68 -10.6177 2.00000 69 -10.5394 2.00000 70 -10.4587 2.00000 71 -10.0857 2.00000 72 -10.0286 2.00000 73 -9.9961 2.00000 74 -9.9622 2.00000 75 -9.9325 2.00000 76 -9.9026 2.00000 77 -9.8002 2.00000 78 -9.7194 2.00000 79 -9.7107 2.00000 80 -9.5930 2.00000 81 -9.5892 2.00000 82 -9.5218 2.00000 83 -9.4347 2.00000 84 -9.3546 2.00000 85 -9.0384 2.00000 86 -9.0309 2.00000 87 -8.6659 2.00000 88 -8.5178 2.00000 89 -8.4812 2.00000 90 -8.4317 2.00000 91 -8.3968 2.00000 92 -8.3253 2.00000 93 -8.2047 2.00000 94 -8.1656 2.00000 95 -8.1359 2.00000 96 -8.0647 2.00000 97 -8.0136 2.00000 98 -7.9763 2.00000 99 -7.9489 2.00000 100 -7.9119 2.00000 101 -7.8249 2.00000 102 -7.7752 2.00000 103 -7.6978 2.00000 104 -7.6909 2.00000 105 -7.6551 2.00000 106 -7.6476 2.00000 107 -7.5714 2.00000 108 -7.5698 2.00000 109 -7.5364 2.00000 110 -7.5208 2.00000 111 -7.4747 2.00000 112 -7.4533 2.00000 113 -7.4247 2.00000 114 -7.3952 2.00000 115 -7.1274 2.00000 116 -7.0664 2.00000 117 -6.8817 2.00000 118 -6.7984 2.00000 119 -6.6906 2.00000 120 -6.6601 2.00000 121 -6.6437 2.00000 122 -6.5645 2.00000 123 -6.4480 2.00000 124 -6.2865 2.00000 125 -6.2022 2.00000 126 -6.1733 2.00000 127 -6.1507 2.00000 128 -6.1109 2.00000 129 -5.9354 2.00000 130 -5.9096 2.00000 131 -5.8852 2.00000 132 -5.8817 2.00000 133 -5.5706 2.00000 134 -5.4512 2.00000 135 -5.2315 2.00000 136 -5.2266 2.00000 137 -4.9893 2.00000 138 -4.9833 2.00000 139 -4.8403 2.00000 140 -4.8392 2.00000 141 -4.5194 2.00000 142 -4.4779 2.00000 143 -4.3679 2.00000 144 -4.3106 2.00000 145 -4.2380 2.00000 146 -4.2198 2.00000 147 -3.9332 2.00000 148 -3.9093 2.00000 149 -3.7858 2.00000 150 -3.7398 2.00000 151 -3.7225 2.00000 152 -3.6858 2.00000 153 -3.4217 2.00000 154 -3.4078 2.00000 155 -2.4726 2.00000 156 -2.4123 2.00000 157 -2.1759 2.00000 158 -2.1281 2.00000 159 -1.9047 1.94169 160 -1.9013 1.92754 161 -1.1733 0.00000 162 -1.1400 0.00000 163 -0.1761 0.00000 164 0.0047 0.00000 165 0.7865 0.00000 166 0.9661 0.00000 167 1.2710 0.00000 168 1.6201 0.00000 169 1.7402 0.00000 170 1.8110 0.00000 171 1.9961 0.00000 172 2.0345 0.00000 173 2.4680 0.00000 174 2.5411 0.00000 175 2.5748 0.00000 176 2.7558 0.00000 177 2.7968 0.00000 178 2.8553 0.00000 179 2.9708 0.00000 180 3.0314 0.00000 181 3.1863 0.00000 182 3.2374 0.00000 183 3.2830 0.00000 184 3.3327 0.00000 185 3.3636 0.00000 186 3.3901 0.00000 187 3.5486 0.00000 188 3.6102 0.00000 189 3.6502 0.00000 190 3.7386 0.00000 191 3.8490 0.00000 192 3.8696 0.00000 193 4.0205 0.00000 194 4.1647 0.00000 195 4.2620 0.00000 196 4.3185 0.00000 197 4.3968 0.00000 198 4.4876 0.00000 199 4.5027 0.00000 200 4.5140 0.00000 201 4.7039 0.00000 202 4.7929 0.00000 203 4.7945 0.00000 204 4.9035 0.00000 205 4.9446 0.00000 206 5.0067 0.00000 207 5.0407 0.00000 208 5.0824 0.00000 209 5.2341 0.00000 210 5.2494 0.00000 211 5.3227 0.00000 212 5.4100 0.00000 213 5.4552 0.00000 214 5.4904 0.00000 215 5.5368 0.00000 216 5.5809 0.00000 217 5.6657 0.00000 218 5.6742 0.00000 219 5.7238 0.00000 220 5.7840 0.00000 221 5.7895 0.00000 222 5.9054 0.00000 223 5.9300 0.00000 224 5.9637 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.683 30.960 -0.001 0.012 -0.007 -0.001 0.025 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.012 0.000 6.916 0.001 0.001 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.349 -0.000 -0.001 10.349 0.001 -0.001 14.568 0.001 -0.001 0.006 0.025 0.001 10.351 0.002 0.001 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.349 -0.001 0.003 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.001 0.007 -0.000 0.000 0.008 -0.000 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 -0.001 -0.043 0.026 -0.000 0.005 -0.004 0.008 0.008 -0.010 -0.015 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.096 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.002 -0.000 -0.009 -0.043 0.001 0.003 0.098 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.026 -0.002 0.004 -0.008 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.019 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.002 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.009 -0.011 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289236 Edisp (eV): -5.21591 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78555.26508 78682.30620-85210.47574 -286.60497 558.72833 101.72102 Hartree 83348.97744 83592.93630-77637.90825 -110.32621 255.98860 79.52130 E(xc) -1469.91160 -1470.53071 -1472.75347 -0.98752 1.59650 0.15414 Local ************************158512.94269 352.52087 -737.75735 -182.36633 n-local -844.12435 -838.28466 -852.15484 -2.06139 2.39975 0.94886 augment 206.07620 211.68795 218.09732 2.81841 -5.13966 0.18383 Kinetic 6054.02153 6121.22898 6232.61088 44.06503 -76.04705 0.47483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70269 -6.75345 -5.77088 0.04189 0.16024 -0.03146 ------------------------------------------------------------------------------------- Total 2.89950 -2.91439 -2.67365 -0.53390 -0.07063 0.60619 in kB 2.50285 -2.51570 -2.30790 -0.46086 -0.06097 0.52327 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.426E+01 -.249E+01 0.147E+03 -.338E+01 0.252E+01 -.149E+03 -.937E+00 0.113E-01 0.145E+01 -.469E-04 -.412E-03 0.548E-03 0.426E+01 -.249E+01 0.147E+03 -.338E+01 0.252E+01 -.149E+03 -.937E+00 0.113E-01 0.145E+01 -.203E-03 0.568E-03 0.631E-03 0.340E+01 -.163E+01 -.281E+03 -.358E+01 0.109E+01 0.280E+03 0.234E+00 0.585E+00 0.127E+01 0.207E-03 -.918E-04 -.412E-03 0.340E+01 -.163E+01 -.281E+03 -.358E+01 0.109E+01 0.280E+03 0.234E+00 0.585E+00 0.127E+01 0.206E-03 -.689E-04 -.405E-03 -.450E+01 -.129E+02 -.285E+03 0.381E+01 0.145E+02 0.280E+03 0.726E+00 -.153E+01 0.538E+01 0.959E-03 -.124E-02 -.606E-03 0.397E+01 0.807E+01 0.991E+03 -.556E+01 -.104E+02 -.997E+03 0.159E+01 0.226E+01 0.616E+01 -.996E-03 -.443E-03 0.693E-02 -.450E+01 -.129E+02 -.285E+03 0.381E+01 0.145E+02 0.280E+03 0.726E+00 -.153E+01 0.538E+01 0.994E-03 -.104E-02 -.412E-03 0.397E+01 0.808E+01 0.991E+03 -.556E+01 -.104E+02 -.997E+03 0.159E+01 0.226E+01 0.616E+01 -.841E-03 -.304E-03 0.326E-02 -.187E+03 0.108E+03 -.199E+03 0.223E+03 -.129E+03 0.191E+03 -.359E+02 0.212E+02 0.836E+01 -.317E-03 0.308E-02 -.134E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.314E+02 -.298E+02 0.144E+02 0.319E-03 -.544E-02 0.348E-02 -.187E+03 0.108E+03 -.199E+03 0.223E+03 -.129E+03 0.191E+03 -.359E+02 0.212E+02 0.836E+01 -.297E-03 0.301E-02 -.161E-02 0.208E+03 -.166E+03 0.110E+04 -.239E+03 0.196E+03 -.111E+04 0.314E+02 -.298E+02 0.144E+02 -.371E-02 0.484E-03 0.330E-02 -.338E+02 -.103E+03 -.825E+03 0.375E+02 0.116E+03 0.856E+03 -.371E+01 -.132E+02 -.318E+02 0.592E-03 0.123E-02 -.315E-02 -.950E+00 0.218E+03 0.127E+04 0.907E+00 -.256E+03 -.131E+04 0.582E-01 0.385E+02 0.374E+02 -.349E-03 -.695E-02 0.274E-02 -.338E+02 -.103E+03 -.825E+03 0.375E+02 0.116E+03 0.856E+03 -.371E+01 -.132E+02 -.318E+02 0.601E-03 0.135E-02 -.311E-02 -.950E+00 0.218E+03 0.127E+04 0.907E+00 -.256E+03 -.131E+04 0.582E-01 0.385E+02 0.374E+02 -.369E-03 0.279E-03 0.712E-02 0.497E+01 -.187E+03 0.836E+02 -.679E+01 0.224E+03 -.118E+03 0.186E+01 -.364E+02 0.345E+02 -.466E-04 0.121E-02 -.475E-02 0.571E+02 0.114E+03 0.500E+03 -.631E+02 -.128E+03 -.470E+03 0.600E+01 0.143E+02 -.299E+02 -.131E-02 -.380E-02 0.335E-02 0.497E+01 -.187E+03 0.836E+02 -.679E+01 0.224E+03 -.118E+03 0.186E+01 -.364E+02 0.345E+02 0.429E-04 0.178E-02 -.473E-02 0.571E+02 0.114E+03 0.500E+03 -.631E+02 -.128E+03 -.470E+03 0.600E+01 0.143E+02 -.299E+02 -.358E-03 -.388E-03 -.206E-02 0.177E+03 0.144E+03 -.255E+03 -.209E+03 -.171E+03 0.250E+03 0.328E+02 0.269E+02 0.457E+01 -.103E-03 -.442E-03 0.632E-03 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.659E+01 0.376E-02 0.137E-02 0.522E-02 0.177E+03 0.144E+03 -.255E+03 -.209E+03 -.171E+03 0.250E+03 0.328E+02 0.269E+02 0.457E+01 -.514E-04 -.404E-03 0.942E-03 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.659E+01 -.768E-03 -.214E-02 0.426E-02 -.222E+02 -.240E+02 0.235E+03 0.143E+02 0.256E+02 -.274E+03 0.794E+01 -.161E+01 0.393E+02 -.517E-02 0.197E-02 0.282E-02 0.266E+02 0.377E+02 0.575E+03 -.201E+02 -.482E+02 -.548E+03 -.644E+01 0.105E+02 -.269E+02 -.521E-02 -.311E-02 0.313E-02 -.222E+02 -.240E+02 0.235E+03 0.143E+02 0.256E+02 -.274E+03 0.794E+01 -.161E+01 0.393E+02 -.483E-02 0.301E-02 0.216E-02 0.266E+02 0.377E+02 0.575E+03 -.201E+02 -.482E+02 -.548E+03 -.644E+01 0.105E+02 -.269E+02 -.742E-02 0.138E-02 0.388E-02 -.297E+02 0.332E+02 0.628E+02 0.673E+02 -.500E+02 -.490E+02 -.376E+02 0.168E+02 -.138E+02 -.464E-02 0.202E-02 -.483E-02 0.524E+02 -.599E+02 0.789E+03 -.789E+02 0.719E+02 -.783E+03 0.265E+02 -.120E+02 -.629E+01 0.257E-02 0.121E-02 0.596E-02 -.297E+02 0.332E+02 0.628E+02 0.673E+02 -.500E+02 -.490E+02 -.376E+02 0.168E+02 -.138E+02 -.436E-02 0.963E-03 -.457E-02 0.525E+02 -.599E+02 0.789E+03 -.789E+02 0.719E+02 -.783E+03 0.265E+02 -.120E+02 -.629E+01 0.611E-03 -.481E-02 0.619E-02 0.440E+02 -.217E+02 0.196E+03 -.643E+02 0.381E+02 -.169E+03 0.204E+02 -.165E+02 -.270E+02 -.424E-03 -.184E-02 0.284E-02 -.499E+02 -.733E+01 0.495E+03 0.347E+02 -.842E+01 -.471E+03 0.152E+02 0.158E+02 -.243E+02 0.149E-02 -.174E-03 0.335E-02 0.440E+02 -.217E+02 0.196E+03 -.643E+02 0.381E+02 -.169E+03 0.204E+02 -.165E+02 -.270E+02 -.339E-03 -.641E-03 0.534E-02 -.499E+02 -.733E+01 0.495E+03 0.347E+02 -.842E+01 -.471E+03 0.152E+02 0.158E+02 -.243E+02 -.883E-04 0.136E-03 0.980E-03 0.387E+01 -.298E+01 -.747E+03 -.206E+02 0.508E+01 0.775E+03 0.168E+02 -.210E+01 -.277E+02 0.140E-02 -.299E-03 0.912E-03 0.119E+02 0.431E+01 -.108E+04 -.281E+02 0.159E+02 0.110E+04 0.162E+02 -.202E+02 -.270E+02 0.191E-02 0.611E-03 0.226E-02 0.387E+01 -.298E+01 -.747E+03 -.206E+02 0.508E+01 0.775E+03 0.168E+02 -.210E+01 -.277E+02 0.141E-02 -.218E-03 0.858E-03 0.119E+02 0.431E+01 -.108E+04 -.281E+02 0.159E+02 0.110E+04 0.162E+02 -.202E+02 -.270E+02 0.191E-02 0.638E-03 0.230E-02 0.952E+01 0.232E+01 -.808E+03 0.468E+01 0.383E+00 0.836E+03 -.142E+02 -.271E+01 -.281E+02 0.451E-02 0.337E-02 -.311E-02 -.310E+02 0.126E+02 -.105E+04 0.672E+02 -.404E+01 0.106E+04 -.362E+02 -.861E+01 -.492E+01 0.108E-02 0.102E-02 -.198E-02 0.952E+01 0.232E+01 -.808E+03 0.468E+01 0.383E+00 0.836E+03 -.142E+02 -.271E+01 -.281E+02 0.452E-02 0.330E-02 -.306E-02 -.310E+02 0.126E+02 -.105E+04 0.672E+02 -.404E+01 0.106E+04 -.362E+02 -.861E+01 -.492E+01 0.109E-02 0.101E-02 -.202E-02 -.116E+02 -.429E+02 -.109E+04 0.248E+02 0.557E+02 0.105E+04 -.132E+02 -.129E+02 0.378E+02 0.363E-02 -.398E-02 0.155E-02 0.680E+01 0.788E+00 -.432E+03 -.642E+01 0.751E+01 0.459E+03 -.409E+00 -.830E+01 -.275E+02 0.476E-03 0.124E-02 -.606E-02 -.116E+02 -.429E+02 -.109E+04 0.248E+02 0.557E+02 0.105E+04 -.132E+02 -.129E+02 0.378E+02 0.363E-02 -.400E-02 0.155E-02 0.680E+01 0.789E+00 -.432E+03 -.642E+01 0.751E+01 0.459E+03 -.409E+00 -.830E+01 -.275E+02 0.495E-03 0.110E-02 -.624E-02 0.119E+02 -.462E+02 -.285E+02 -.142E+02 0.518E+02 0.343E+02 0.229E+01 -.557E+01 -.573E+01 -.228E-05 -.535E-04 -.329E-03 0.262E+01 0.177E+02 0.173E+03 -.728E+00 -.208E+02 -.178E+03 -.192E+01 0.309E+01 0.498E+01 0.147E-03 -.564E-03 0.408E-03 0.119E+02 -.462E+02 -.285E+02 -.142E+02 0.518E+02 0.343E+02 0.229E+01 -.557E+01 -.573E+01 0.190E-04 0.963E-05 -.440E-03 0.262E+01 0.177E+02 0.173E+03 -.728E+00 -.208E+02 -.178E+03 -.192E+01 0.309E+01 0.498E+01 -.620E-03 0.465E-03 0.853E-03 -.447E+02 0.346E+02 -.182E+01 0.501E+02 -.397E+02 0.528E+01 -.538E+01 0.514E+01 -.343E+01 -.771E-04 -.392E-04 0.187E-04 0.370E+02 -.214E+02 0.126E+03 -.419E+02 0.264E+02 -.128E+03 0.486E+01 -.494E+01 0.186E+01 0.116E-03 -.673E-03 0.855E-03 -.447E+02 0.346E+02 -.182E+01 0.501E+02 -.397E+02 0.528E+01 -.538E+01 0.514E+01 -.343E+01 -.203E-04 0.136E-03 -.429E-04 0.370E+02 -.214E+02 0.126E+03 -.419E+02 0.264E+02 -.128E+03 0.486E+01 -.494E+01 0.186E+01 -.245E-03 0.335E-03 0.454E-03 0.582E+02 0.386E+02 0.587E+02 -.645E+02 -.427E+02 -.624E+02 0.622E+01 0.417E+01 0.362E+01 0.213E-03 0.445E-03 -.929E-04 -.379E+02 -.215E+02 0.117E+03 0.444E+02 0.250E+02 -.117E+03 -.644E+01 -.351E+01 -.684E+00 0.274E-03 0.350E-03 0.374E-03 0.582E+02 0.386E+02 0.587E+02 -.645E+02 -.427E+02 -.624E+02 0.622E+01 0.417E+01 0.362E+01 0.272E-03 0.205E-03 -.661E-04 -.379E+02 -.215E+02 0.117E+03 0.444E+02 0.250E+02 -.117E+03 -.644E+01 -.351E+01 -.684E+00 -.384E-03 -.578E-03 0.758E-03 0.291E+02 -.640E+02 0.157E+01 -.317E+02 0.717E+02 -.326E+00 0.265E+01 -.772E+01 -.124E+01 -.122E-03 -.148E-03 -.499E-03 -.128E+02 0.279E+02 0.191E+03 0.138E+02 -.340E+02 -.195E+03 -.925E+00 0.604E+01 0.432E+01 0.305E-03 0.864E-03 0.839E-03 0.291E+02 -.640E+02 0.157E+01 -.317E+02 0.717E+02 -.326E+00 0.265E+01 -.772E+01 -.124E+01 -.792E-04 -.262E-03 -.360E-03 -.128E+02 0.279E+02 0.191E+03 0.138E+02 -.340E+02 -.195E+03 -.925E+00 0.604E+01 0.432E+01 -.169E-03 -.627E-03 0.792E-03 -.670E+02 -.408E+01 0.607E+02 0.745E+02 0.360E+01 -.624E+02 -.758E+01 0.451E+00 0.178E+01 0.114E-03 -.315E-03 0.461E-04 -.276E+01 -.326E+01 0.156E+03 -.466E-01 0.376E+01 -.161E+03 0.281E+01 -.518E+00 0.453E+01 0.495E-03 -.660E-04 0.100E-02 -.670E+02 -.408E+01 0.607E+02 0.745E+02 0.360E+01 -.624E+02 -.758E+01 0.451E+00 0.178E+01 0.234E-03 -.102E-03 0.487E-03 -.275E+01 -.326E+01 0.156E+03 -.466E-01 0.376E+01 -.161E+03 0.281E+01 -.518E+00 0.453E+01 -.213E-03 -.396E-04 0.253E-03 0.306E+02 0.357E+02 0.826E+02 -.330E+02 -.403E+02 -.866E+02 0.250E+01 0.458E+01 0.398E+01 0.911E-05 -.111E-03 0.137E-03 -.608E+02 -.398E+02 0.106E+03 0.675E+02 0.441E+02 -.107E+03 -.675E+01 -.428E+01 0.118E+01 0.636E-04 0.160E-03 0.511E-03 0.306E+02 0.357E+02 0.826E+02 -.330E+02 -.403E+02 -.866E+02 0.250E+01 0.458E+01 0.398E+01 -.326E-04 0.629E-05 0.852E-03 -.608E+02 -.398E+02 0.106E+03 0.675E+02 0.441E+02 -.107E+03 -.675E+01 -.428E+01 0.118E+01 -.235E-04 -.237E-04 0.253E-03 0.493E+01 -.159E+02 -.432E+02 -.623E+01 0.198E+02 0.378E+02 0.132E+01 -.386E+01 0.541E+01 -.246E-04 0.158E-03 -.361E-03 0.161E+02 0.680E+02 -.156E+03 -.169E+02 -.756E+02 0.154E+03 0.806E+00 0.761E+01 0.175E+01 0.131E-03 0.968E-04 -.361E-04 0.493E+01 -.159E+02 -.432E+02 -.623E+01 0.198E+02 0.378E+02 0.132E+01 -.386E+01 0.541E+01 -.230E-04 0.173E-03 -.382E-03 0.161E+02 0.680E+02 -.156E+03 -.169E+02 -.756E+02 0.154E+03 0.806E+00 0.761E+01 0.175E+01 0.131E-03 0.966E-04 -.269E-04 -.491E+02 0.152E+02 -.976E+02 0.552E+02 -.191E+02 0.960E+02 -.601E+01 0.392E+01 0.164E+01 0.626E-04 -.977E-04 -.132E-03 -.482E+02 -.137E+02 -.139E+03 0.539E+02 0.156E+02 0.135E+03 -.574E+01 -.194E+01 0.374E+01 -.445E-04 -.820E-04 0.138E-04 -.491E+02 0.152E+02 -.976E+02 0.552E+02 -.191E+02 0.960E+02 -.601E+01 0.392E+01 0.164E+01 0.649E-04 -.792E-04 -.138E-03 -.482E+02 -.137E+02 -.139E+03 0.539E+02 0.156E+02 0.135E+03 -.574E+01 -.194E+01 0.374E+01 -.436E-04 -.750E-04 0.217E-04 0.431E+02 0.197E+02 -.112E+03 -.488E+02 -.238E+02 0.110E+03 0.561E+01 0.401E+01 0.150E+01 -.115E-03 -.257E-04 -.429E-03 0.695E+02 -.251E+02 -.219E+03 -.766E+02 0.276E+02 0.222E+03 0.706E+01 -.253E+01 -.368E+01 -.704E-04 -.764E-04 -.114E-03 0.431E+02 0.197E+02 -.112E+03 -.488E+02 -.238E+02 0.110E+03 0.561E+01 0.401E+01 0.150E+01 -.115E-03 -.428E-04 -.424E-03 0.695E+02 -.251E+02 -.219E+03 -.766E+02 0.276E+02 0.222E+03 0.706E+01 -.253E+01 -.368E+01 -.701E-04 -.790E-04 -.118E-03 -.382E+01 -.175E+02 -.505E+02 0.494E+01 0.216E+02 0.450E+02 -.117E+01 -.403E+01 0.551E+01 0.122E-03 0.830E-04 -.201E-03 0.674E+01 0.467E+02 -.128E+03 -.853E+01 -.524E+02 0.124E+03 0.177E+01 0.574E+01 0.400E+01 0.152E-05 -.672E-04 -.297E-03 -.382E+01 -.175E+02 -.505E+02 0.494E+01 0.216E+02 0.450E+02 -.117E+01 -.403E+01 0.551E+01 0.125E-03 0.680E-04 -.180E-03 0.674E+01 0.467E+02 -.128E+03 -.853E+01 -.524E+02 0.124E+03 0.177E+01 0.574E+01 0.400E+01 0.222E-05 -.666E-04 -.306E-03 0.697E+02 -.308E+02 -.224E+03 -.766E+02 0.337E+02 0.228E+03 0.687E+01 -.289E+01 -.388E+01 -.312E-04 -.223E-04 0.897E-04 0.391E+02 0.190E+01 -.352E+01 -.457E+02 -.247E+01 -.120E+01 0.655E+01 0.517E+00 0.465E+01 0.284E-03 0.215E-04 -.425E-03 0.697E+02 -.308E+02 -.224E+03 -.766E+02 0.337E+02 0.228E+03 0.687E+01 -.289E+01 -.388E+01 -.309E-04 -.241E-04 0.907E-04 0.391E+02 0.190E+01 -.352E+01 -.457E+02 -.247E+01 -.120E+01 0.655E+01 0.517E+00 0.465E+01 0.292E-03 -.111E-04 -.466E-03 -.456E+02 0.430E+02 -.238E+03 0.501E+02 -.478E+02 0.243E+03 -.451E+01 0.478E+01 -.517E+01 0.733E-04 0.445E-04 -.353E-03 -.326E+02 0.203E+02 -.117E+02 0.389E+02 -.228E+02 0.788E+01 -.632E+01 0.247E+01 0.379E+01 -.288E-03 0.486E-04 -.447E-03 -.456E+02 0.430E+02 -.238E+03 0.501E+02 -.478E+02 0.243E+03 -.451E+01 0.478E+01 -.517E+01 0.733E-04 0.465E-04 -.353E-03 -.326E+02 0.203E+02 -.117E+02 0.389E+02 -.228E+02 0.788E+01 -.632E+01 0.247E+01 0.379E+01 -.288E-03 0.737E-04 -.398E-03 ----------------------------------------------------------------------------------------------- 0.158E+02 0.522E+02 0.873E+02 -.469E-12 -.288E-12 -.373E-13 -.158E+02 -.522E+02 -.873E+02 -.336E-02 -.537E-02 0.357E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10175 -0.11254 15.10764 -0.045628 0.033203 0.015332 3.50348 4.83776 15.10764 -0.045628 0.033203 0.015332 6.87116 9.09503 21.21266 0.047591 0.028112 -0.003172 3.26592 4.14474 21.21266 0.047591 0.028112 -0.003172 3.12924 8.12137 18.87966 0.047194 0.088494 -0.015321 3.86486 1.65304 12.58373 -0.004652 -0.058228 -0.105474 6.73448 3.17108 18.87966 0.047194 0.088494 -0.015321 0.25962 6.60334 12.58373 -0.004652 -0.058228 -0.105474 0.77243 2.36804 18.71703 -0.018283 0.002916 -0.024907 6.42642 7.63178 12.38751 -0.012400 0.007986 0.022031 4.37766 7.31834 18.71703 -0.018283 0.002916 -0.024907 2.82118 2.68148 12.38751 -0.012400 0.007986 0.022031 3.18964 8.77547 20.28727 0.001913 -0.021547 -0.038946 3.86194 0.59945 11.59753 0.010320 0.047328 0.070768 6.79488 3.82517 20.28727 0.001913 -0.021547 -0.038946 0.25671 5.54974 11.59753 0.010320 0.047328 0.070768 3.01920 9.16756 17.88826 0.035522 -0.027259 0.020291 3.62588 1.01766 14.00031 -0.009114 0.015853 0.026655 6.62444 4.21726 17.88826 0.035522 -0.027259 0.020291 0.02064 5.96795 14.00031 -0.009114 0.015853 0.026655 1.96812 7.18643 18.89511 0.005484 -0.005539 -0.033580 5.21224 2.33821 12.69413 0.001929 0.006489 0.008277 5.57335 2.23614 18.89511 0.005484 -0.005539 -0.033580 1.60700 7.28850 12.69413 0.001929 0.006489 0.008277 1.33129 0.78293 16.36464 0.004884 -0.046224 -0.019861 5.38549 8.92489 14.32849 0.085251 -0.062084 0.031594 4.93652 5.73322 16.36464 0.004884 -0.046224 -0.019861 1.78025 3.97460 14.32849 0.085251 -0.062084 0.031594 2.13925 4.93885 16.88343 -0.005017 0.090084 0.020405 4.84607 4.78403 13.66186 -0.017810 -0.029173 0.003560 5.74448 -0.01145 16.88343 -0.005017 0.090084 0.020405 1.24084 9.73432 13.66186 -0.017810 -0.029173 0.003560 0.54754 7.83404 15.79464 0.074133 -0.025657 -0.002301 6.62483 1.92891 14.74347 -0.011349 0.010234 -0.018806 4.15277 2.88375 15.79464 0.074133 -0.025657 -0.002301 3.01959 6.87921 14.74347 -0.011349 0.010234 -0.018806 1.13655 0.60429 20.59151 0.030808 -0.024829 -0.045230 1.27212 7.92492 21.90845 0.040637 0.036191 0.022022 4.74178 5.55458 20.59151 0.030808 -0.024829 -0.045230 4.87735 2.97463 21.90845 0.040637 0.036191 0.022022 1.66743 5.39255 20.78039 -0.001416 -0.012671 0.008425 1.96496 2.72526 22.07911 -0.009596 -0.018083 0.005930 5.27267 0.44226 20.78039 -0.001416 -0.012671 0.008425 5.57020 7.67556 22.07911 -0.009596 -0.018083 0.005930 3.41468 5.12638 23.12142 0.016914 -0.064621 -0.000304 3.20242 3.21501 19.45667 -0.028176 0.014646 0.034136 7.01991 0.17608 23.12142 0.016914 -0.064621 -0.000304 6.80766 8.16531 19.45667 -0.028176 0.014646 0.034136 1.07089 1.42143 17.05289 -0.043789 0.028207 0.035882 5.71139 8.41468 13.49265 -0.014635 -0.021397 -0.010306 4.67612 6.37172 17.05289 -0.043789 0.028207 0.035882 2.10615 3.46438 13.49265 -0.014635 -0.021397 -0.010306 1.96814 0.17874 16.79749 0.006434 0.002972 0.009983 4.71255 9.62050 14.05657 -0.066129 0.050889 -0.037558 5.57337 5.12903 16.79749 0.006434 0.002972 0.009983 1.10732 4.67020 14.05657 -0.066129 0.050889 -0.037558 1.39305 4.46970 16.46061 -0.022916 -0.024173 -0.027724 5.72620 5.24609 13.75176 0.021402 0.008248 0.027182 4.99829 9.42000 16.46061 -0.022916 -0.024173 -0.027724 2.12096 0.29580 13.75176 0.021402 0.008248 0.027182 1.80603 5.84910 17.01958 -0.006412 -0.055530 -0.040521 4.98494 3.97265 13.09831 0.002372 0.014737 -0.008658 5.41126 0.89881 17.01958 -0.006412 -0.055530 -0.040521 1.37971 8.92295 13.09831 0.002372 0.014737 -0.008658 1.50957 7.77384 15.56283 -0.097332 -0.010944 -0.001310 6.07106 2.04650 13.85516 -0.001049 -0.029217 0.010720 5.11480 2.82354 15.56283 -0.097332 -0.010944 -0.001310 2.46583 6.99679 13.85516 -0.001049 -0.029217 0.010720 0.17972 7.12013 15.15791 0.029776 0.020017 0.020007 0.23332 2.45085 14.59124 0.009946 0.000881 -0.000842 3.78495 2.16983 15.15791 0.029776 0.020017 0.020007 3.83856 7.40114 14.59124 0.009946 0.000881 -0.000842 0.94583 1.18089 19.77705 0.008629 0.047124 0.002427 1.17732 6.96835 21.67695 -0.010473 -0.044739 0.016136 4.55107 6.13119 19.77705 0.008629 0.047124 0.002427 4.78255 2.01806 21.67695 -0.010473 -0.044739 0.016136 1.95055 0.07088 20.35806 0.029152 0.014549 -0.006445 2.07906 8.18770 21.36609 -0.031924 0.010276 0.037655 5.55578 5.02117 20.35806 0.029152 0.014549 -0.006445 5.68430 3.23741 21.36609 -0.031924 0.010276 0.037655 0.86791 4.82297 20.55061 -0.032518 -0.024079 -0.023225 1.13664 3.01361 22.49875 0.016237 -0.019195 -0.031533 4.47315 -0.12733 20.55061 -0.032518 -0.024079 -0.023225 4.74188 7.96391 22.49875 0.016237 -0.019195 -0.031533 1.83064 5.98052 19.97164 -0.031983 0.037550 0.023625 1.69826 1.93096 21.52234 -0.002763 0.015326 0.059980 5.43588 1.03022 19.97164 -0.031983 0.037550 0.023625 5.30349 6.88126 21.52234 -0.002763 0.015326 0.059980 2.62365 5.44103 23.59132 -0.037815 0.038392 0.043309 2.40676 3.14700 18.88174 0.011727 -0.034020 -0.044628 6.22888 0.49073 23.59132 -0.037815 0.038392 0.043309 6.01199 8.09730 18.88174 0.011727 -0.034020 -0.044628 0.31225 -0.37879 23.74632 -0.012201 -0.004454 0.003466 0.39783 7.85015 18.96770 0.037126 -0.007040 -0.039145 3.91748 4.57151 23.74632 -0.012201 -0.004454 0.003466 4.00306 2.89985 18.96770 0.037126 -0.007040 -0.039145 ----------------------------------------------------------------------------------- total drift: -0.003843 0.001821 -0.002017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5398849564 eV energy without entropy= -504.5239912113 energy(sigma->0) = -504.53193808 d Force = 0.1626064E-02[ 0.384E-04, 0.321E-02] d Energy = 0.1646258E-02-0.202E-04 d Force =-0.6092996E+01[-0.607E+01,-0.612E+01] d Ewald =-0.6093004E+01 0.829E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1645352E-02 (-0.1716963E+00) number of electron 320.0000002 magnetization augmentation part 24.2879431 magnetization free energy = -0.499325626062E+03 energy without entropy= -0.499310813392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3804969E-02 (-0.3386377E-02) number of electron 320.0000002 magnetization augmentation part 24.2685008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 0.6813 free energy = -0.499329431031E+03 energy without entropy= -0.499310134547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1668529E-02 (-0.2494137E-03) number of electron 320.0000002 magnetization augmentation part 24.3078744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6708 1.1178 0.2238 free energy = -0.499331099560E+03 energy without entropy= -0.499323400315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2698341E-02 (-0.1078029E-03) number of electron 320.0000002 magnetization augmentation part 24.2856195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.1143 0.9895 0.2230 free energy = -0.499328401219E+03 energy without entropy= -0.499312836090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5074119E-04 (-0.7229629E-04) number of electron 320.0000002 magnetization augmentation part 24.2825154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 2.0909 0.9244 0.9244 0.2248 free energy = -0.499328451960E+03 energy without entropy= -0.499311828751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3671144E-04 (-0.9956417E-05) number of electron 320.0000002 magnetization augmentation part 24.2852644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.2007 0.2248 1.1570 1.1570 0.7643 free energy = -0.499328415249E+03 energy without entropy= -0.499312588660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5546150E-05 (-0.8217230E-05) number of electron 320.0000002 magnetization augmentation part 24.2852644 magnetization free energy = -0.499328420795E+03 energy without entropy= -0.499312581927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5554 2 -41.5555 3 -44.5030 4 -44.5030 5 -99.8610 6 -96.0136 7 -99.8610 8 -96.0125 9 -79.6137 10 -75.7025 11 -79.6137 12 -75.7050 13 -79.8392 14 -75.3208 15 -79.8392 16 -75.3175 17 -79.1956 18 -76.1477 19 -79.1956 20 -76.1474 21 -79.5818 22 -75.9695 23 -79.5818 24 -75.9673 25 -78.3801 26 -77.0630 27 -78.3801 28 -77.0631 29 -78.7182 30 -76.5171 31 -78.7182 32 -76.5169 33 -77.4811 34 -77.3918 35 -77.4812 36 -77.3918 37 -80.5656 38 -80.5546 39 -80.5656 40 -80.5546 41 -80.4885 42 -80.8235 43 -80.4885 44 -80.8235 45 -81.7502 46 -79.8353 47 -81.7502 48 -79.8353 49 -42.3152 50 -39.6138 51 -42.3152 52 -39.6142 53 -42.1059 54 -40.1602 55 -42.1059 56 -40.1602 57 -42.4322 58 -39.7794 59 -42.4322 60 -39.7794 61 -42.5040 62 -39.7222 63 -42.5040 64 -39.7217 65 -41.1599 66 -39.6224 67 -41.1599 68 -39.6220 69 -40.2272 70 -41.1483 71 -40.2273 72 -41.1483 73 -43.3917 74 -44.1101 75 -43.3917 76 -44.1101 77 -43.8357 78 -43.7352 79 -43.8357 80 -43.7352 81 -43.5530 82 -44.9255 83 -43.5530 84 -44.9255 85 -43.4370 86 -43.7862 87 -43.4370 88 -43.7862 89 -45.5963 90 -43.2422 91 -45.5963 92 -43.2422 93 -45.4857 94 -43.1098 95 -45.4857 96 -43.1098 E-fermi : -1.8406 XC(G=0): -4.3147 alpha+bet : -3.1374 Fermi energy: -1.8406065561 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2979 2.00000 2 -28.2812 2.00000 3 -26.4297 2.00000 4 -26.4229 2.00000 5 -25.6100 2.00000 6 -25.5660 2.00000 7 -25.3564 2.00000 8 -25.3329 2.00000 9 -25.2306 2.00000 10 -25.0573 2.00000 11 -24.9333 2.00000 12 -24.9209 2.00000 13 -24.5008 2.00000 14 -24.4933 2.00000 15 -24.4333 2.00000 16 -24.4132 2.00000 17 -24.1478 2.00000 18 -24.1367 2.00000 19 -24.1267 2.00000 20 -24.1063 2.00000 21 -23.9447 2.00000 22 -23.8344 2.00000 23 -23.4570 2.00000 24 -23.4445 2.00000 25 -23.1349 2.00000 26 -23.1201 2.00000 27 -22.1821 2.00000 28 -22.1732 2.00000 29 -21.8334 2.00000 30 -21.8317 2.00000 31 -21.6005 2.00000 32 -21.5156 2.00000 33 -21.2126 2.00000 34 -21.1178 2.00000 35 -20.3405 2.00000 36 -20.3072 2.00000 37 -20.2845 2.00000 38 -20.2465 2.00000 39 -20.1187 2.00000 40 -20.0299 2.00000 41 -14.6290 2.00000 42 -14.2974 2.00000 43 -14.2789 2.00000 44 -14.2004 2.00000 45 -13.6422 2.00000 46 -13.4779 2.00000 47 -13.2901 2.00000 48 -13.2267 2.00000 49 -13.1446 2.00000 50 -12.8218 2.00000 51 -12.7714 2.00000 52 -12.6615 2.00000 53 -12.5555 2.00000 54 -12.5228 2.00000 55 -11.8722 2.00000 56 -11.7053 2.00000 57 -11.5867 2.00000 58 -11.4620 2.00000 59 -11.3777 2.00000 60 -11.3435 2.00000 61 -11.2818 2.00000 62 -11.2623 2.00000 63 -11.1723 2.00000 64 -10.9819 2.00000 65 -10.8410 2.00000 66 -10.8404 2.00000 67 -10.6078 2.00000 68 -10.5996 2.00000 69 -10.4760 2.00000 70 -10.3366 2.00000 71 -10.2057 2.00000 72 -10.0861 2.00000 73 -10.0210 2.00000 74 -9.9719 2.00000 75 -9.9257 2.00000 76 -9.8974 2.00000 77 -9.8963 2.00000 78 -9.7562 2.00000 79 -9.6328 2.00000 80 -9.5992 2.00000 81 -9.5804 2.00000 82 -9.4838 2.00000 83 -9.4350 2.00000 84 -9.3872 2.00000 85 -9.1490 2.00000 86 -8.6886 2.00000 87 -8.6581 2.00000 88 -8.5307 2.00000 89 -8.5174 2.00000 90 -8.3878 2.00000 91 -8.3376 2.00000 92 -8.3028 2.00000 93 -8.2388 2.00000 94 -8.1968 2.00000 95 -8.1548 2.00000 96 -8.1329 2.00000 97 -8.0358 2.00000 98 -8.0186 2.00000 99 -7.8965 2.00000 100 -7.8164 2.00000 101 -7.7871 2.00000 102 -7.7446 2.00000 103 -7.7108 2.00000 104 -7.7062 2.00000 105 -7.6491 2.00000 106 -7.6341 2.00000 107 -7.6134 2.00000 108 -7.5581 2.00000 109 -7.5540 2.00000 110 -7.5219 2.00000 111 -7.5075 2.00000 112 -7.4794 2.00000 113 -7.4628 2.00000 114 -7.2608 2.00000 115 -7.0993 2.00000 116 -6.9566 2.00000 117 -6.7935 2.00000 118 -6.7893 2.00000 119 -6.7073 2.00000 120 -6.6868 2.00000 121 -6.6373 2.00000 122 -6.6190 2.00000 123 -6.5035 2.00000 124 -6.4110 2.00000 125 -6.2793 2.00000 126 -6.1075 2.00000 127 -6.0232 2.00000 128 -5.9956 2.00000 129 -5.9035 2.00000 130 -5.9031 2.00000 131 -5.8762 2.00000 132 -5.8070 2.00000 133 -5.5187 2.00000 134 -5.4425 2.00000 135 -5.2513 2.00000 136 -5.2363 2.00000 137 -5.0029 2.00000 138 -4.9503 2.00000 139 -4.8735 2.00000 140 -4.7158 2.00000 141 -4.5656 2.00000 142 -4.4359 2.00000 143 -4.4039 2.00000 144 -4.3221 2.00000 145 -4.2247 2.00000 146 -4.1744 2.00000 147 -3.9386 2.00000 148 -3.9039 2.00000 149 -3.7743 2.00000 150 -3.7724 2.00000 151 -3.6775 2.00000 152 -3.6741 2.00000 153 -3.4511 2.00000 154 -3.3952 2.00000 155 -2.4810 2.00000 156 -2.3976 2.00000 157 -2.2016 2.00000 158 -2.1176 2.00000 159 -1.9177 1.97069 160 -1.8850 1.79069 161 -1.8362 0.89989 162 -0.6929 0.00000 163 -0.0299 0.00000 164 -0.0248 0.00000 165 0.6497 0.00000 166 0.9774 0.00000 167 1.4078 0.00000 168 1.5613 0.00000 169 1.7468 0.00000 170 1.7513 0.00000 171 2.0550 0.00000 172 2.1289 0.00000 173 2.4262 0.00000 174 2.4657 0.00000 175 2.6455 0.00000 176 2.7073 0.00000 177 2.7752 0.00000 178 2.8302 0.00000 179 2.9817 0.00000 180 3.0571 0.00000 181 3.0842 0.00000 182 3.1480 0.00000 183 3.1559 0.00000 184 3.3364 0.00000 185 3.3413 0.00000 186 3.4811 0.00000 187 3.5206 0.00000 188 3.6157 0.00000 189 3.6352 0.00000 190 3.7816 0.00000 191 3.8009 0.00000 192 3.9932 0.00000 193 4.0054 0.00000 194 4.1728 0.00000 195 4.1975 0.00000 196 4.2255 0.00000 197 4.2637 0.00000 198 4.3669 0.00000 199 4.4964 0.00000 200 4.5045 0.00000 201 4.6226 0.00000 202 4.7456 0.00000 203 4.9298 0.00000 204 4.9680 0.00000 205 4.9950 0.00000 206 5.0010 0.00000 207 5.1020 0.00000 208 5.1857 0.00000 209 5.3115 0.00000 210 5.3183 0.00000 211 5.3601 0.00000 212 5.4156 0.00000 213 5.4958 0.00000 214 5.5612 0.00000 215 5.5849 0.00000 216 5.6430 0.00000 217 5.6945 0.00000 218 5.7137 0.00000 219 5.7821 0.00000 220 5.8133 0.00000 221 5.8341 0.00000 222 5.8872 0.00000 223 5.9488 0.00000 224 6.0252 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2916 2.00000 2 -28.2832 2.00000 3 -26.4279 2.00000 4 -26.4245 2.00000 5 -25.5997 2.00000 6 -25.5777 2.00000 7 -25.3534 2.00000 8 -25.3419 2.00000 9 -25.1897 2.00000 10 -25.0991 2.00000 11 -24.9440 2.00000 12 -24.9364 2.00000 13 -24.5465 2.00000 14 -24.5401 2.00000 15 -24.4276 2.00000 16 -24.4175 2.00000 17 -24.1876 2.00000 18 -24.1814 2.00000 19 -24.0310 2.00000 20 -24.0081 2.00000 21 -23.9057 2.00000 22 -23.8371 2.00000 23 -23.4571 2.00000 24 -23.4508 2.00000 25 -23.1301 2.00000 26 -23.1225 2.00000 27 -22.1775 2.00000 28 -22.1726 2.00000 29 -21.8590 2.00000 30 -21.8561 2.00000 31 -21.5587 2.00000 32 -21.5153 2.00000 33 -21.1854 2.00000 34 -21.1408 2.00000 35 -20.3225 2.00000 36 -20.3048 2.00000 37 -20.2929 2.00000 38 -20.2749 2.00000 39 -20.0895 2.00000 40 -20.0454 2.00000 41 -14.6050 2.00000 42 -14.4230 2.00000 43 -14.2902 2.00000 44 -14.2831 2.00000 45 -13.6308 2.00000 46 -13.5375 2.00000 47 -13.2844 2.00000 48 -13.2341 2.00000 49 -12.9922 2.00000 50 -12.9863 2.00000 51 -12.8795 2.00000 52 -12.7453 2.00000 53 -12.5030 2.00000 54 -12.3675 2.00000 55 -11.8327 2.00000 56 -11.7889 2.00000 57 -11.4984 2.00000 58 -11.4607 2.00000 59 -11.2997 2.00000 60 -11.2809 2.00000 61 -11.1804 2.00000 62 -11.1742 2.00000 63 -11.0751 2.00000 64 -10.9572 2.00000 65 -10.8247 2.00000 66 -10.7335 2.00000 67 -10.7132 2.00000 68 -10.6203 2.00000 69 -10.5047 2.00000 70 -10.4107 2.00000 71 -10.1558 2.00000 72 -10.0546 2.00000 73 -9.9814 2.00000 74 -9.9742 2.00000 75 -9.9589 2.00000 76 -9.8870 2.00000 77 -9.7951 2.00000 78 -9.7767 2.00000 79 -9.7121 2.00000 80 -9.6566 2.00000 81 -9.5457 2.00000 82 -9.4528 2.00000 83 -9.4446 2.00000 84 -9.3506 2.00000 85 -9.1128 2.00000 86 -8.8239 2.00000 87 -8.6508 2.00000 88 -8.5498 2.00000 89 -8.5117 2.00000 90 -8.4108 2.00000 91 -8.3523 2.00000 92 -8.3246 2.00000 93 -8.2208 2.00000 94 -8.1918 2.00000 95 -8.0967 2.00000 96 -8.0789 2.00000 97 -7.9970 2.00000 98 -7.9861 2.00000 99 -7.9463 2.00000 100 -7.9077 2.00000 101 -7.8463 2.00000 102 -7.8235 2.00000 103 -7.7718 2.00000 104 -7.7271 2.00000 105 -7.6989 2.00000 106 -7.6176 2.00000 107 -7.6045 2.00000 108 -7.5538 2.00000 109 -7.5403 2.00000 110 -7.5231 2.00000 111 -7.4689 2.00000 112 -7.4614 2.00000 113 -7.4325 2.00000 114 -7.3712 2.00000 115 -7.0192 2.00000 116 -6.9838 2.00000 117 -6.7912 2.00000 118 -6.7797 2.00000 119 -6.6905 2.00000 120 -6.6668 2.00000 121 -6.6622 2.00000 122 -6.6394 2.00000 123 -6.3884 2.00000 124 -6.3842 2.00000 125 -6.2291 2.00000 126 -6.1514 2.00000 127 -6.1158 2.00000 128 -6.0602 2.00000 129 -5.9169 2.00000 130 -5.9084 2.00000 131 -5.8881 2.00000 132 -5.8822 2.00000 133 -5.5453 2.00000 134 -5.4869 2.00000 135 -5.2392 2.00000 136 -5.2222 2.00000 137 -5.0003 2.00000 138 -4.9779 2.00000 139 -4.8691 2.00000 140 -4.7957 2.00000 141 -4.5239 2.00000 142 -4.4703 2.00000 143 -4.3440 2.00000 144 -4.3023 2.00000 145 -4.2357 2.00000 146 -4.2312 2.00000 147 -3.9258 2.00000 148 -3.9211 2.00000 149 -3.7653 2.00000 150 -3.7545 2.00000 151 -3.6931 2.00000 152 -3.6902 2.00000 153 -3.4269 2.00000 154 -3.3976 2.00000 155 -2.4522 2.00000 156 -2.4115 2.00000 157 -2.1770 2.00000 158 -2.1359 2.00000 159 -1.9158 1.96652 160 -1.8993 1.90309 161 -1.4914 0.00000 162 -0.7405 0.00000 163 -0.1125 0.00000 164 0.2430 0.00000 165 0.4409 0.00000 166 0.7932 0.00000 167 1.1490 0.00000 168 1.4843 0.00000 169 1.5488 0.00000 170 1.9141 0.00000 171 2.1352 0.00000 172 2.3106 0.00000 173 2.3818 0.00000 174 2.5544 0.00000 175 2.6144 0.00000 176 2.7261 0.00000 177 2.8399 0.00000 178 2.8482 0.00000 179 3.0783 0.00000 180 3.1186 0.00000 181 3.2122 0.00000 182 3.2654 0.00000 183 3.3031 0.00000 184 3.3577 0.00000 185 3.3672 0.00000 186 3.3945 0.00000 187 3.5193 0.00000 188 3.6737 0.00000 189 3.7808 0.00000 190 3.7974 0.00000 191 3.8366 0.00000 192 3.9112 0.00000 193 4.0248 0.00000 194 4.1077 0.00000 195 4.1524 0.00000 196 4.3167 0.00000 197 4.4549 0.00000 198 4.4876 0.00000 199 4.5019 0.00000 200 4.5866 0.00000 201 4.6645 0.00000 202 4.6915 0.00000 203 4.7930 0.00000 204 4.8040 0.00000 205 4.8307 0.00000 206 5.0066 0.00000 207 5.0588 0.00000 208 5.1619 0.00000 209 5.1682 0.00000 210 5.2557 0.00000 211 5.3935 0.00000 212 5.4270 0.00000 213 5.4569 0.00000 214 5.5103 0.00000 215 5.5758 0.00000 216 5.6077 0.00000 217 5.6787 0.00000 218 5.7448 0.00000 219 5.7973 0.00000 220 5.7977 0.00000 221 5.9100 0.00000 222 5.9320 0.00000 223 5.9998 0.00000 224 6.0626 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2896 2.00000 2 -28.2896 2.00000 3 -26.4263 2.00000 4 -26.4263 2.00000 5 -25.5847 2.00000 6 -25.5847 2.00000 7 -25.3759 2.00000 8 -25.3759 2.00000 9 -25.0949 2.00000 10 -25.0949 2.00000 11 -24.9509 2.00000 12 -24.9509 2.00000 13 -24.4978 2.00000 14 -24.4978 2.00000 15 -24.4241 2.00000 16 -24.4226 2.00000 17 -24.1463 2.00000 18 -24.1463 2.00000 19 -24.1151 2.00000 20 -24.1151 2.00000 21 -23.8827 2.00000 22 -23.8827 2.00000 23 -23.4511 2.00000 24 -23.4511 2.00000 25 -23.1281 2.00000 26 -23.1281 2.00000 27 -22.1781 2.00000 28 -22.1780 2.00000 29 -21.8332 2.00000 30 -21.8331 2.00000 31 -21.5568 2.00000 32 -21.5566 2.00000 33 -21.1691 2.00000 34 -21.1689 2.00000 35 -20.3210 2.00000 36 -20.3189 2.00000 37 -20.2663 2.00000 38 -20.2647 2.00000 39 -20.0750 2.00000 40 -20.0745 2.00000 41 -14.4715 2.00000 42 -14.4715 2.00000 43 -14.2866 2.00000 44 -14.2866 2.00000 45 -13.4026 2.00000 46 -13.4026 2.00000 47 -13.3072 2.00000 48 -13.3072 2.00000 49 -13.0223 2.00000 50 -13.0223 2.00000 51 -12.7455 2.00000 52 -12.7455 2.00000 53 -12.5870 2.00000 54 -12.5870 2.00000 55 -11.6817 2.00000 56 -11.6817 2.00000 57 -11.5364 2.00000 58 -11.5364 2.00000 59 -11.3905 2.00000 60 -11.3905 2.00000 61 -11.2327 2.00000 62 -11.2327 2.00000 63 -11.0990 2.00000 64 -11.0990 2.00000 65 -10.7741 2.00000 66 -10.7733 2.00000 67 -10.6654 2.00000 68 -10.6654 2.00000 69 -10.5446 2.00000 70 -10.5446 2.00000 71 -10.1048 2.00000 72 -10.1048 2.00000 73 -10.0020 2.00000 74 -10.0018 2.00000 75 -9.8728 2.00000 76 -9.8728 2.00000 77 -9.6813 2.00000 78 -9.6812 2.00000 79 -9.6343 2.00000 80 -9.6341 2.00000 81 -9.5910 2.00000 82 -9.5910 2.00000 83 -9.4533 2.00000 84 -9.4532 2.00000 85 -8.9636 2.00000 86 -8.9633 2.00000 87 -8.5753 2.00000 88 -8.5753 2.00000 89 -8.4141 2.00000 90 -8.4141 2.00000 91 -8.3142 2.00000 92 -8.3142 2.00000 93 -8.2573 2.00000 94 -8.2573 2.00000 95 -8.1103 2.00000 96 -8.1101 2.00000 97 -8.0077 2.00000 98 -8.0075 2.00000 99 -7.8697 2.00000 100 -7.8696 2.00000 101 -7.7933 2.00000 102 -7.7933 2.00000 103 -7.6474 2.00000 104 -7.6474 2.00000 105 -7.6141 2.00000 106 -7.6141 2.00000 107 -7.5698 2.00000 108 -7.5694 2.00000 109 -7.5416 2.00000 110 -7.5414 2.00000 111 -7.5302 2.00000 112 -7.5301 2.00000 113 -7.3838 2.00000 114 -7.3837 2.00000 115 -7.0784 2.00000 116 -7.0780 2.00000 117 -6.8464 2.00000 118 -6.8462 2.00000 119 -6.6791 2.00000 120 -6.6790 2.00000 121 -6.6194 2.00000 122 -6.6188 2.00000 123 -6.4274 2.00000 124 -6.4271 2.00000 125 -6.1269 2.00000 126 -6.1267 2.00000 127 -6.0537 2.00000 128 -6.0536 2.00000 129 -5.9077 2.00000 130 -5.9077 2.00000 131 -5.8428 2.00000 132 -5.8428 2.00000 133 -5.4685 2.00000 134 -5.4685 2.00000 135 -5.2533 2.00000 136 -5.2533 2.00000 137 -4.9749 2.00000 138 -4.9748 2.00000 139 -4.7774 2.00000 140 -4.7773 2.00000 141 -4.4952 2.00000 142 -4.4951 2.00000 143 -4.3569 2.00000 144 -4.3567 2.00000 145 -4.2358 2.00000 146 -4.2354 2.00000 147 -3.9216 2.00000 148 -3.9204 2.00000 149 -3.7483 2.00000 150 -3.7467 2.00000 151 -3.7069 2.00000 152 -3.7058 2.00000 153 -3.4176 2.00000 154 -3.4175 2.00000 155 -2.4351 2.00000 156 -2.4339 2.00000 157 -2.1596 2.00000 158 -2.1580 2.00000 159 -1.9056 1.93410 160 -1.9036 1.92500 161 -1.4457 0.00000 162 -1.4457 0.00000 163 0.3359 0.00000 164 0.3359 0.00000 165 0.9922 0.00000 166 0.9922 0.00000 167 1.1637 0.00000 168 1.1637 0.00000 169 1.6046 0.00000 170 1.6046 0.00000 171 1.9182 0.00000 172 1.9182 0.00000 173 2.4098 0.00000 174 2.4098 0.00000 175 2.7834 0.00000 176 2.7834 0.00000 177 2.9032 0.00000 178 2.9032 0.00000 179 3.1319 0.00000 180 3.1319 0.00000 181 3.1783 0.00000 182 3.1783 0.00000 183 3.2546 0.00000 184 3.2546 0.00000 185 3.4157 0.00000 186 3.4157 0.00000 187 3.6152 0.00000 188 3.6152 0.00000 189 3.7291 0.00000 190 3.7292 0.00000 191 3.9382 0.00000 192 3.9382 0.00000 193 4.2246 0.00000 194 4.2247 0.00000 195 4.2528 0.00000 196 4.2529 0.00000 197 4.3433 0.00000 198 4.3434 0.00000 199 4.4522 0.00000 200 4.4523 0.00000 201 4.6788 0.00000 202 4.6791 0.00000 203 4.7941 0.00000 204 4.7942 0.00000 205 4.9322 0.00000 206 4.9323 0.00000 207 5.0237 0.00000 208 5.0237 0.00000 209 5.0711 0.00000 210 5.0713 0.00000 211 5.2927 0.00000 212 5.2929 0.00000 213 5.4706 0.00000 214 5.4709 0.00000 215 5.6176 0.00000 216 5.6179 0.00000 217 5.6766 0.00000 218 5.6767 0.00000 219 5.7302 0.00000 220 5.7303 0.00000 221 5.8565 0.00000 222 5.8565 0.00000 223 5.9088 0.00000 224 5.9089 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2883 2.00000 2 -28.2865 2.00000 3 -26.4266 2.00000 4 -26.4256 2.00000 5 -25.5957 2.00000 6 -25.5691 2.00000 7 -25.3810 2.00000 8 -25.3804 2.00000 9 -25.0942 2.00000 10 -25.0869 2.00000 11 -24.9903 2.00000 12 -24.9367 2.00000 13 -24.5549 2.00000 14 -24.5455 2.00000 15 -24.4234 2.00000 16 -24.4218 2.00000 17 -24.1873 2.00000 18 -24.1820 2.00000 19 -24.0374 2.00000 20 -23.9937 2.00000 21 -23.9020 2.00000 22 -23.8425 2.00000 23 -23.4544 2.00000 24 -23.4532 2.00000 25 -23.1330 2.00000 26 -23.1199 2.00000 27 -22.1765 2.00000 28 -22.1738 2.00000 29 -21.8659 2.00000 30 -21.8531 2.00000 31 -21.5506 2.00000 32 -21.5131 2.00000 33 -21.1973 2.00000 34 -21.1351 2.00000 35 -20.3212 2.00000 36 -20.3110 2.00000 37 -20.2886 2.00000 38 -20.2758 2.00000 39 -20.0876 2.00000 40 -20.0458 2.00000 41 -14.5577 2.00000 42 -14.5052 2.00000 43 -14.2927 2.00000 44 -14.2818 2.00000 45 -13.5552 2.00000 46 -13.3892 2.00000 47 -13.3028 2.00000 48 -13.2990 2.00000 49 -13.0846 2.00000 50 -13.0328 2.00000 51 -12.8605 2.00000 52 -12.7722 2.00000 53 -12.5484 2.00000 54 -12.3776 2.00000 55 -11.7116 2.00000 56 -11.6386 2.00000 57 -11.5288 2.00000 58 -11.5263 2.00000 59 -11.3932 2.00000 60 -11.2422 2.00000 61 -11.2410 2.00000 62 -11.1343 2.00000 63 -11.0084 2.00000 64 -11.0010 2.00000 65 -10.8229 2.00000 66 -10.7622 2.00000 67 -10.7227 2.00000 68 -10.6116 2.00000 69 -10.5377 2.00000 70 -10.4523 2.00000 71 -10.0861 2.00000 72 -10.0290 2.00000 73 -9.9935 2.00000 74 -9.9643 2.00000 75 -9.9348 2.00000 76 -9.9045 2.00000 77 -9.7998 2.00000 78 -9.7196 2.00000 79 -9.7081 2.00000 80 -9.5952 2.00000 81 -9.5887 2.00000 82 -9.5218 2.00000 83 -9.4370 2.00000 84 -9.3513 2.00000 85 -9.0369 2.00000 86 -9.0270 2.00000 87 -8.6656 2.00000 88 -8.5155 2.00000 89 -8.4792 2.00000 90 -8.4296 2.00000 91 -8.3959 2.00000 92 -8.3229 2.00000 93 -8.2010 2.00000 94 -8.1626 2.00000 95 -8.1368 2.00000 96 -8.0615 2.00000 97 -8.0117 2.00000 98 -7.9761 2.00000 99 -7.9459 2.00000 100 -7.9125 2.00000 101 -7.8240 2.00000 102 -7.7726 2.00000 103 -7.6977 2.00000 104 -7.6883 2.00000 105 -7.6522 2.00000 106 -7.6460 2.00000 107 -7.5704 2.00000 108 -7.5673 2.00000 109 -7.5336 2.00000 110 -7.5189 2.00000 111 -7.4736 2.00000 112 -7.4511 2.00000 113 -7.4216 2.00000 114 -7.3914 2.00000 115 -7.1228 2.00000 116 -7.0625 2.00000 117 -6.8763 2.00000 118 -6.7947 2.00000 119 -6.6861 2.00000 120 -6.6557 2.00000 121 -6.6406 2.00000 122 -6.5583 2.00000 123 -6.4435 2.00000 124 -6.2824 2.00000 125 -6.1991 2.00000 126 -6.1663 2.00000 127 -6.1448 2.00000 128 -6.1032 2.00000 129 -5.9324 2.00000 130 -5.9056 2.00000 131 -5.8822 2.00000 132 -5.8780 2.00000 133 -5.5670 2.00000 134 -5.4463 2.00000 135 -5.2259 2.00000 136 -5.2198 2.00000 137 -4.9865 2.00000 138 -4.9823 2.00000 139 -4.8367 2.00000 140 -4.8363 2.00000 141 -4.5165 2.00000 142 -4.4745 2.00000 143 -4.3639 2.00000 144 -4.3062 2.00000 145 -4.2354 2.00000 146 -4.2149 2.00000 147 -3.9328 2.00000 148 -3.9094 2.00000 149 -3.7851 2.00000 150 -3.7391 2.00000 151 -3.7192 2.00000 152 -3.6836 2.00000 153 -3.4137 2.00000 154 -3.3998 2.00000 155 -2.4666 2.00000 156 -2.4074 2.00000 157 -2.1771 2.00000 158 -2.1281 2.00000 159 -1.9079 1.94305 160 -1.9040 1.92716 161 -1.1774 0.00000 162 -1.1423 0.00000 163 -0.1763 0.00000 164 0.0035 0.00000 165 0.7838 0.00000 166 0.9664 0.00000 167 1.2677 0.00000 168 1.6133 0.00000 169 1.7443 0.00000 170 1.8136 0.00000 171 1.9946 0.00000 172 2.0339 0.00000 173 2.4695 0.00000 174 2.5430 0.00000 175 2.5797 0.00000 176 2.7582 0.00000 177 2.7998 0.00000 178 2.8612 0.00000 179 2.9776 0.00000 180 3.0353 0.00000 181 3.1900 0.00000 182 3.2461 0.00000 183 3.2871 0.00000 184 3.3408 0.00000 185 3.3739 0.00000 186 3.4029 0.00000 187 3.5525 0.00000 188 3.6115 0.00000 189 3.6645 0.00000 190 3.7494 0.00000 191 3.8546 0.00000 192 3.8808 0.00000 193 4.0340 0.00000 194 4.1734 0.00000 195 4.2893 0.00000 196 4.3272 0.00000 197 4.4066 0.00000 198 4.4902 0.00000 199 4.5082 0.00000 200 4.5178 0.00000 201 4.7177 0.00000 202 4.8015 0.00000 203 4.8101 0.00000 204 4.9145 0.00000 205 4.9451 0.00000 206 5.0135 0.00000 207 5.0455 0.00000 208 5.0897 0.00000 209 5.2487 0.00000 210 5.2695 0.00000 211 5.3318 0.00000 212 5.4111 0.00000 213 5.4592 0.00000 214 5.4941 0.00000 215 5.5422 0.00000 216 5.5843 0.00000 217 5.6716 0.00000 218 5.6759 0.00000 219 5.7304 0.00000 220 5.7912 0.00000 221 5.7957 0.00000 222 5.9035 0.00000 223 5.9291 0.00000 224 5.9687 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.683 30.960 -0.001 0.012 -0.008 -0.001 0.025 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.012 0.000 6.916 0.001 0.001 10.351 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.000 -0.001 10.349 0.001 -0.001 14.568 0.001 -0.001 0.006 0.025 0.001 10.351 0.002 0.001 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.000 0.007 -0.000 0.000 0.008 -0.001 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 -0.001 -0.042 0.026 -0.000 0.005 -0.004 0.008 0.008 -0.010 -0.015 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.001 -0.000 0.096 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.009 -0.042 0.001 0.003 0.097 -0.008 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.026 -0.002 0.004 -0.008 0.114 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.019 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.009 -0.011 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289230 Edisp (eV): -5.21522 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78559.67752 78692.67146-85216.95077 -288.03400 558.18345 103.16919 Hartree 83356.59831 83602.57845-77645.52314 -110.50469 255.42674 80.20319 E(xc) -1469.94229 -1470.54330 -1472.77972 -0.99084 1.59378 0.15880 Local ************************158526.88720 353.86722 -736.81757 -184.29442 n-local -844.17880 -838.27812 -852.21194 -2.10557 2.45228 0.94020 augment 206.11750 211.65757 218.12850 2.82760 -5.11896 0.17284 Kinetic 6054.55851 6120.68368 6232.97053 44.23005 -75.87039 0.28571 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70227 -6.75331 -5.77556 0.04474 0.15898 -0.03124 ------------------------------------------------------------------------------------- Total 2.75665 -2.77231 -2.51625 -0.66549 0.00830 0.60428 in kB 2.37955 -2.39306 -2.17204 -0.57446 0.00717 0.52162 external pressure = -0.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.422E+01 -.234E+01 0.148E+03 -.335E+01 0.238E+01 -.149E+03 -.926E+00 -.902E-02 0.144E+01 0.618E-03 -.447E-02 -.122E-02 0.422E+01 -.235E+01 0.148E+03 -.335E+01 0.238E+01 -.149E+03 -.926E+00 -.902E-02 0.144E+01 -.877E-03 0.429E-02 -.331E-03 0.339E+01 -.149E+01 -.281E+03 -.359E+01 0.961E+00 0.280E+03 0.237E+00 0.560E+00 0.126E+01 0.350E-03 -.159E-03 0.644E-03 0.339E+01 -.149E+01 -.281E+03 -.359E+01 0.961E+00 0.280E+03 0.237E+00 0.560E+00 0.126E+01 0.339E-03 0.186E-04 0.718E-03 -.376E+01 -.129E+02 -.285E+03 0.312E+01 0.145E+02 0.280E+03 0.637E+00 -.155E+01 0.538E+01 0.106E-02 -.783E-03 0.452E-03 0.370E+01 0.713E+01 0.991E+03 -.532E+01 -.951E+01 -.997E+03 0.159E+01 0.238E+01 0.625E+01 -.157E-02 -.383E-02 0.256E-01 -.376E+01 -.129E+02 -.285E+03 0.312E+01 0.145E+02 0.280E+03 0.637E+00 -.155E+01 0.538E+01 0.134E-02 0.622E-03 0.216E-02 0.370E+01 0.714E+01 0.991E+03 -.532E+01 -.951E+01 -.997E+03 0.159E+01 0.238E+01 0.625E+01 0.254E-03 -.172E-02 -.298E-01 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.191E+03 -.359E+02 0.213E+02 0.828E+01 -.110E-02 0.304E-02 0.700E-03 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 0.171E-01 -.304E-01 -.531E-02 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.191E+03 -.359E+02 0.213E+02 0.828E+01 -.977E-03 0.275E-02 -.154E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.154E-01 0.232E-01 -.979E-03 -.338E+02 -.103E+03 -.824E+03 0.375E+02 0.117E+03 0.856E+03 -.375E+01 -.132E+02 -.318E+02 -.273E-03 -.196E-04 -.195E-02 -.101E+01 0.219E+03 0.127E+04 0.945E+00 -.257E+03 -.131E+04 0.853E-01 0.387E+02 0.374E+02 0.108E-03 -.264E-01 -.107E-01 -.338E+02 -.103E+03 -.824E+03 0.375E+02 0.117E+03 0.856E+03 -.375E+01 -.132E+02 -.318E+02 -.200E-03 0.830E-03 -.153E-02 -.101E+01 0.219E+03 0.127E+04 0.945E+00 -.257E+03 -.131E+04 0.853E-01 0.387E+02 0.374E+02 0.312E-03 0.302E-01 0.131E-01 0.520E+01 -.187E+03 0.839E+02 -.704E+01 0.223E+03 -.118E+03 0.186E+01 -.364E+02 0.346E+02 0.314E-03 -.232E-02 -.234E-02 0.572E+02 0.114E+03 0.500E+03 -.632E+02 -.128E+03 -.470E+03 0.604E+01 0.142E+02 -.298E+02 -.510E-02 -.170E-01 0.250E-01 0.520E+01 -.187E+03 0.839E+02 -.704E+01 0.223E+03 -.118E+03 0.186E+01 -.364E+02 0.346E+02 0.103E-02 0.202E-02 -.160E-02 0.572E+02 0.114E+03 0.500E+03 -.632E+02 -.128E+03 -.470E+03 0.604E+01 0.142E+02 -.298E+02 0.469E-02 0.177E-01 -.355E-01 0.176E+03 0.144E+03 -.256E+03 -.209E+03 -.170E+03 0.251E+03 0.327E+02 0.269E+02 0.449E+01 0.144E-03 -.325E-03 -.683E-04 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.651E+01 0.177E-01 0.143E-01 0.373E-02 0.176E+03 0.144E+03 -.256E+03 -.209E+03 -.170E+03 0.251E+03 0.327E+02 0.269E+02 0.449E+01 0.503E-03 -.257E-03 0.242E-02 -.248E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.651E+01 -.211E-01 -.177E-01 -.984E-02 -.221E+02 -.240E+02 0.234E+03 0.140E+02 0.256E+02 -.274E+03 0.809E+01 -.155E+01 0.392E+02 -.389E-02 -.410E-02 0.294E-02 0.265E+02 0.376E+02 0.575E+03 -.201E+02 -.481E+02 -.548E+03 -.636E+01 0.105E+02 -.269E+02 0.894E-02 -.242E-01 -.601E-02 -.221E+02 -.241E+02 0.234E+03 0.140E+02 0.256E+02 -.274E+03 0.809E+01 -.155E+01 0.392E+02 -.153E-02 0.512E-02 -.209E-02 0.265E+02 0.376E+02 0.575E+03 -.201E+02 -.481E+02 -.548E+03 -.636E+01 0.105E+02 -.269E+02 -.117E-01 0.174E-01 0.188E-02 -.300E+02 0.333E+02 0.630E+02 0.677E+02 -.499E+02 -.491E+02 -.377E+02 0.166E+02 -.139E+02 -.446E-02 0.874E-02 -.377E-02 0.524E+02 -.600E+02 0.789E+03 -.788E+02 0.719E+02 -.782E+03 0.264E+02 -.119E+02 -.639E+01 0.990E-02 0.266E-01 -.351E-02 -.300E+02 0.333E+02 0.630E+02 0.677E+02 -.499E+02 -.491E+02 -.377E+02 0.166E+02 -.139E+02 -.239E-02 0.167E-03 -.197E-02 0.524E+02 -.600E+02 0.789E+03 -.788E+02 0.719E+02 -.782E+03 0.264E+02 -.119E+02 -.639E+01 -.830E-02 -.324E-01 0.687E-04 0.445E+02 -.218E+02 0.196E+03 -.649E+02 0.383E+02 -.169E+03 0.204E+02 -.165E+02 -.270E+02 0.293E-02 -.630E-02 -.110E-01 -.501E+02 -.717E+01 0.496E+03 0.349E+02 -.855E+01 -.471E+03 0.152E+02 0.157E+02 -.243E+02 0.576E-02 -.197E-02 0.957E-02 0.445E+02 -.218E+02 0.196E+03 -.649E+02 0.383E+02 -.169E+03 0.204E+02 -.165E+02 -.270E+02 0.285E-02 0.129E-02 0.116E-01 -.501E+02 -.717E+01 0.496E+03 0.349E+02 -.855E+01 -.471E+03 0.152E+02 0.157E+02 -.243E+02 -.907E-02 0.233E-02 -.153E-01 0.390E+01 -.307E+01 -.747E+03 -.206E+02 0.512E+01 0.775E+03 0.168E+02 -.205E+01 -.277E+02 0.210E-02 -.148E-02 0.242E-02 0.118E+02 0.448E+01 -.108E+04 -.280E+02 0.157E+02 0.110E+04 0.162E+02 -.202E+02 -.270E+02 0.275E-02 0.354E-02 0.486E-02 0.390E+01 -.307E+01 -.747E+03 -.206E+02 0.512E+01 0.775E+03 0.168E+02 -.205E+01 -.277E+02 0.215E-02 -.790E-03 0.206E-02 0.118E+02 0.448E+01 -.108E+04 -.280E+02 0.157E+02 0.110E+04 0.162E+02 -.202E+02 -.270E+02 0.277E-02 0.371E-02 0.518E-02 0.956E+01 0.245E+01 -.808E+03 0.468E+01 0.256E+00 0.837E+03 -.143E+02 -.270E+01 -.281E+02 0.436E-02 0.308E-02 -.868E-03 -.310E+02 0.125E+02 -.105E+04 0.672E+02 -.379E+01 0.106E+04 -.362E+02 -.870E+01 -.493E+01 0.102E-02 -.367E-03 0.677E-03 0.956E+01 0.245E+01 -.808E+03 0.468E+01 0.256E+00 0.837E+03 -.143E+02 -.270E+01 -.281E+02 0.442E-02 0.243E-02 -.514E-03 -.310E+02 0.125E+02 -.105E+04 0.672E+02 -.379E+01 0.106E+04 -.362E+02 -.870E+01 -.493E+01 0.105E-02 -.475E-03 0.388E-03 -.115E+02 -.428E+02 -.109E+04 0.247E+02 0.555E+02 0.105E+04 -.133E+02 -.127E+02 0.378E+02 0.554E-02 -.425E-02 0.222E-02 0.653E+01 0.657E+00 -.432E+03 -.607E+01 0.777E+01 0.459E+03 -.458E+00 -.844E+01 -.275E+02 -.789E-03 0.175E-02 -.163E-02 -.115E+02 -.428E+02 -.109E+04 0.247E+02 0.555E+02 0.105E+04 -.133E+02 -.127E+02 0.378E+02 0.554E-02 -.441E-02 0.225E-02 0.653E+01 0.658E+00 -.432E+03 -.607E+01 0.777E+01 0.459E+03 -.458E+00 -.844E+01 -.275E+02 -.639E-03 0.741E-03 -.313E-02 0.117E+02 -.460E+02 -.284E+02 -.140E+02 0.516E+02 0.341E+02 0.227E+01 -.554E+01 -.569E+01 -.184E-04 -.156E-03 0.326E-03 0.250E+01 0.177E+02 0.173E+03 -.597E+00 -.208E+02 -.178E+03 -.192E+01 0.310E+01 0.501E+01 0.400E-02 -.528E-02 -.329E-02 0.117E+02 -.460E+02 -.284E+02 -.140E+02 0.516E+02 0.341E+02 0.227E+01 -.554E+01 -.569E+01 0.142E-03 0.446E-03 -.533E-03 0.251E+01 0.177E+02 0.173E+03 -.597E+00 -.208E+02 -.178E+03 -.192E+01 0.310E+01 0.501E+01 -.406E-02 0.524E-02 0.242E-02 -.448E+02 0.344E+02 -.181E+01 0.503E+02 -.395E+02 0.527E+01 -.540E+01 0.512E+01 -.343E+01 -.241E-04 -.791E-03 0.135E-03 0.368E+02 -.213E+02 0.126E+03 -.417E+02 0.262E+02 -.128E+03 0.482E+01 -.491E+01 0.184E+01 0.920E-03 -.391E-02 0.152E-02 -.448E+02 0.344E+02 -.181E+01 0.503E+02 -.395E+02 0.527E+01 -.540E+01 0.512E+01 -.343E+01 0.351E-03 0.655E-03 -.211E-03 0.368E+02 -.213E+02 0.126E+03 -.417E+02 0.262E+02 -.128E+03 0.482E+01 -.491E+01 0.184E+01 -.148E-02 0.453E-02 -.267E-02 0.580E+02 0.389E+02 0.586E+02 -.642E+02 -.431E+02 -.622E+02 0.620E+01 0.420E+01 0.360E+01 -.101E-03 0.132E-02 -.176E-03 -.377E+02 -.215E+02 0.117E+03 0.441E+02 0.250E+02 -.117E+03 -.641E+01 -.351E+01 -.676E+00 0.288E-02 0.429E-02 -.287E-02 0.580E+02 0.389E+02 0.586E+02 -.642E+02 -.431E+02 -.622E+02 0.620E+01 0.420E+01 0.360E+01 0.283E-03 -.574E-03 -.612E-04 -.377E+02 -.215E+02 0.117E+03 0.441E+02 0.250E+02 -.117E+03 -.641E+01 -.351E+01 -.676E+00 -.228E-02 -.420E-02 0.163E-02 0.295E+02 -.642E+02 0.182E+01 -.322E+02 0.720E+02 -.593E+00 0.270E+01 -.776E+01 -.121E+01 -.114E-03 0.181E-03 -.892E-03 -.127E+02 0.279E+02 0.191E+03 0.137E+02 -.339E+02 -.195E+03 -.919E+00 0.604E+01 0.433E+01 0.228E-02 0.768E-02 -.145E-03 0.295E+02 -.642E+02 0.182E+01 -.322E+02 0.720E+02 -.593E+00 0.270E+01 -.776E+01 -.121E+01 0.178E-03 -.804E-03 0.173E-03 -.127E+02 0.279E+02 0.191E+03 0.137E+02 -.339E+02 -.195E+03 -.919E+00 0.604E+01 0.433E+01 -.233E-02 -.745E-02 -.723E-03 -.672E+02 -.416E+01 0.605E+02 0.747E+02 0.369E+01 -.623E+02 -.761E+01 0.442E+00 0.177E+01 -.698E-03 -.100E-02 -.226E-02 -.269E+01 -.320E+01 0.156E+03 -.129E+00 0.371E+01 -.161E+03 0.282E+01 -.518E+00 0.453E+01 0.356E-02 -.479E-03 0.410E-02 -.672E+02 -.416E+01 0.605E+02 0.747E+02 0.369E+01 -.623E+02 -.761E+01 0.442E+00 0.177E+01 0.216E-03 0.431E-03 0.188E-02 -.268E+01 -.320E+01 0.156E+03 -.129E+00 0.371E+01 -.161E+03 0.282E+01 -.518E+00 0.453E+01 -.380E-02 0.305E-03 -.486E-02 0.306E+02 0.357E+02 0.829E+02 -.331E+02 -.404E+02 -.869E+02 0.250E+01 0.460E+01 0.401E+01 0.425E-03 -.192E-03 -.356E-02 -.608E+02 -.397E+02 0.106E+03 0.676E+02 0.440E+02 -.107E+03 -.676E+01 -.428E+01 0.118E+01 0.170E-03 0.654E-03 0.101E-02 0.306E+02 0.357E+02 0.829E+02 -.331E+02 -.404E+02 -.869E+02 0.250E+01 0.460E+01 0.401E+01 -.136E-03 -.427E-03 0.261E-02 -.608E+02 -.397E+02 0.106E+03 0.676E+02 0.440E+02 -.107E+03 -.676E+01 -.428E+01 0.118E+01 -.409E-03 -.563E-03 -.184E-02 0.499E+01 -.160E+02 -.431E+02 -.630E+01 0.199E+02 0.376E+02 0.133E+01 -.387E+01 0.543E+01 0.118E-03 -.877E-04 0.227E-03 0.162E+02 0.680E+02 -.156E+03 -.170E+02 -.757E+02 0.155E+03 0.809E+00 0.760E+01 0.172E+01 0.128E-03 0.275E-03 0.436E-03 0.499E+01 -.160E+02 -.431E+02 -.630E+01 0.199E+02 0.376E+02 0.133E+01 -.387E+01 0.543E+01 0.129E-03 0.479E-04 0.654E-04 0.162E+02 0.680E+02 -.156E+03 -.170E+02 -.757E+02 0.155E+03 0.809E+00 0.760E+01 0.172E+01 0.132E-03 0.266E-03 0.508E-03 -.492E+02 0.151E+02 -.978E+02 0.553E+02 -.191E+02 0.962E+02 -.602E+01 0.392E+01 0.163E+01 -.823E-04 -.133E-03 0.271E-03 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.135E+03 -.576E+01 -.194E+01 0.378E+01 -.175E-03 0.303E-04 0.564E-03 -.492E+02 0.151E+02 -.978E+02 0.553E+02 -.191E+02 0.962E+02 -.602E+01 0.392E+01 0.163E+01 -.666E-04 0.173E-04 0.238E-03 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.135E+03 -.576E+01 -.194E+01 0.378E+01 -.167E-03 0.775E-04 0.632E-03 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.562E+01 0.401E+01 0.151E+01 -.123E-03 0.362E-04 -.547E-04 0.696E+02 -.251E+02 -.219E+03 -.767E+02 0.276E+02 0.222E+03 0.707E+01 -.252E+01 -.367E+01 -.664E-05 -.232E-03 0.333E-03 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.562E+01 0.401E+01 0.151E+01 -.117E-03 -.992E-04 -.282E-04 0.696E+02 -.251E+02 -.219E+03 -.767E+02 0.276E+02 0.222E+03 0.707E+01 -.252E+01 -.367E+01 -.457E-05 -.249E-03 0.300E-03 -.372E+01 -.175E+02 -.508E+02 0.483E+01 0.215E+02 0.453E+02 -.116E+01 -.402E+01 0.549E+01 0.307E-04 -.296E-04 0.243E-03 0.662E+01 0.467E+02 -.128E+03 -.839E+01 -.524E+02 0.124E+03 0.176E+01 0.574E+01 0.399E+01 0.120E-04 0.374E-05 0.329E-03 -.372E+01 -.175E+02 -.508E+02 0.483E+01 0.215E+02 0.453E+02 -.116E+01 -.402E+01 0.549E+01 0.511E-04 -.164E-03 0.404E-03 0.662E+01 0.467E+02 -.128E+03 -.839E+01 -.524E+02 0.124E+03 0.176E+01 0.574E+01 0.399E+01 0.180E-04 0.171E-04 0.256E-03 0.693E+02 -.314E+02 -.224E+03 -.761E+02 0.344E+02 0.228E+03 0.682E+01 -.294E+01 -.386E+01 0.964E-04 -.331E-06 0.458E-03 0.391E+02 0.199E+01 -.345E+01 -.456E+02 -.257E+01 -.126E+01 0.655E+01 0.527E+00 0.465E+01 0.215E-03 0.795E-04 0.135E-03 0.693E+02 -.314E+02 -.224E+03 -.761E+02 0.344E+02 0.228E+03 0.682E+01 -.294E+01 -.386E+01 0.100E-03 -.144E-04 0.464E-03 0.391E+02 0.199E+01 -.345E+01 -.456E+02 -.257E+01 -.126E+01 0.655E+01 0.527E+00 0.465E+01 0.273E-03 -.149E-03 -.205E-03 -.452E+02 0.433E+02 -.238E+03 0.497E+02 -.482E+02 0.243E+03 -.447E+01 0.482E+01 -.520E+01 0.118E-03 0.165E-03 -.140E-03 -.325E+02 0.205E+02 -.116E+02 0.388E+02 -.230E+02 0.778E+01 -.629E+01 0.248E+01 0.379E+01 -.300E-03 -.196E-04 -.253E-03 -.452E+02 0.433E+02 -.238E+03 0.497E+02 -.482E+02 0.243E+03 -.447E+01 0.482E+01 -.520E+01 0.118E-03 0.179E-03 -.137E-03 -.325E+02 0.205E+02 -.116E+02 0.388E+02 -.230E+02 0.778E+01 -.629E+01 0.248E+01 0.379E+01 -.304E-03 0.146E-03 0.149E-03 ----------------------------------------------------------------------------------------------- 0.162E+02 0.519E+02 0.879E+02 0.732E-12 -.281E-12 0.334E-11 -.162E+02 -.519E+02 -.879E+02 0.186E-01 -.103E-01 -.350E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10420 -0.11189 15.10785 -0.029418 0.029067 0.011422 3.50103 4.83841 15.10785 -0.029418 0.029067 0.011422 6.87275 9.09571 21.21230 0.039278 0.020036 -0.010770 3.26751 4.14542 21.21230 0.039278 0.020036 -0.010770 3.12956 8.12260 18.87831 0.008767 0.063871 0.018931 3.86534 1.65245 12.58242 -0.037901 0.002118 0.000883 6.73479 3.17230 18.87831 0.008767 0.063871 0.018931 0.26010 6.60274 12.58242 -0.037901 0.002118 0.000883 0.77202 2.37000 18.71683 0.022370 -0.027433 -0.037506 6.42536 7.63033 12.38724 0.011080 0.002454 0.010587 4.37725 7.32029 18.71683 0.022370 -0.027433 -0.037506 2.82012 2.68003 12.38724 0.011080 0.002454 0.010587 3.19090 8.77737 20.28501 -0.005824 -0.007846 -0.020956 3.86221 0.59851 11.59938 0.018442 -0.015498 -0.013643 6.79614 3.82708 20.28501 -0.005824 -0.007846 -0.020956 0.25697 5.54881 11.59938 0.018442 -0.015498 -0.013643 3.01908 9.16743 17.88621 0.024591 -0.015536 0.001002 3.62500 1.01703 13.99972 0.006122 0.018305 0.027838 6.62432 4.21714 17.88621 0.024591 -0.015536 0.001002 0.01976 5.96732 13.99972 0.006122 0.018305 0.027838 1.96870 7.18614 18.89657 0.017485 0.022357 -0.048527 5.21245 2.33789 12.69471 -0.011631 0.003003 -0.009290 5.57393 2.23584 18.89657 0.017485 0.022357 -0.048527 1.60722 7.28819 12.69471 -0.011631 0.003003 -0.009290 1.32833 0.78240 16.36609 -0.011416 0.005394 0.032752 5.38398 8.92242 14.32911 0.046061 -0.013436 0.026930 4.93356 5.73269 16.36609 -0.011416 0.005394 0.032752 1.77875 3.97213 14.32911 0.046061 -0.013436 0.026930 2.13641 4.94203 16.88086 -0.003776 0.000617 -0.000862 4.84665 4.78190 13.66385 -0.011177 0.002072 0.022609 5.74164 -0.00826 16.88086 -0.003776 0.000617 -0.000862 1.24142 9.73220 13.66385 -0.011177 0.002072 0.022609 0.54898 7.83308 15.79573 0.033382 -0.004683 0.026722 6.62466 1.92889 14.74290 -0.003642 0.004723 -0.002377 4.15421 2.88278 15.79573 0.033382 -0.004683 0.026722 3.01943 6.87919 14.74290 -0.003642 0.004723 -0.002377 1.13815 0.60432 20.59204 0.018249 -0.019064 -0.030099 1.27396 7.92602 21.91008 0.005005 0.001117 0.034629 4.74338 5.55461 20.59204 0.018249 -0.019064 -0.030099 4.87920 2.97573 21.91008 0.005005 0.001117 0.034629 1.67056 5.39379 20.77972 -0.011695 -0.011001 0.006395 1.96487 2.72581 22.07822 -0.010323 -0.027478 0.002324 5.27580 0.44349 20.77972 -0.011695 -0.011001 0.006395 5.57010 7.67610 22.07822 -0.010323 -0.027478 0.002324 3.41669 5.12283 23.12237 -0.046774 -0.023073 0.011242 3.20223 3.21661 19.45464 -0.003161 -0.000757 0.006263 7.02192 0.17254 23.12237 -0.046774 -0.023073 0.011242 6.80747 8.16691 19.45464 -0.003161 -0.000757 0.006263 1.06883 1.42259 17.05532 -0.026090 -0.021115 -0.015915 5.70988 8.41382 13.49318 -0.008865 -0.033066 -0.021037 4.67406 6.37289 17.05532 -0.026090 -0.021115 -0.015915 2.10465 3.46353 13.49318 -0.008865 -0.033066 -0.021037 1.96726 0.17988 16.79820 0.004046 0.001765 0.007676 4.71053 9.61973 14.05666 -0.037185 0.020542 -0.021613 5.57249 5.13017 16.79820 0.004046 0.001765 0.007676 1.10530 4.66943 14.05666 -0.037185 0.020542 -0.021613 1.39188 4.46790 16.45953 -0.004782 -0.014960 -0.018236 5.72687 5.24574 13.75305 0.002604 -0.006312 0.022743 4.99711 9.41820 16.45953 -0.004782 -0.014960 -0.018236 2.12164 0.29544 13.75305 0.002604 -0.006312 0.022743 1.79931 5.84957 17.01330 -0.028986 0.022508 -0.028103 4.98446 3.97137 13.09966 0.010537 0.004823 -0.015795 5.40454 0.89928 17.01330 -0.028986 0.022508 -0.028103 1.37923 8.92166 13.09966 0.010537 0.004823 -0.015795 1.51045 7.77418 15.56599 -0.057750 -0.011084 -0.017389 6.07044 2.04617 13.85550 -0.000475 -0.022790 0.002454 5.11568 2.82388 15.56599 -0.057750 -0.011084 -0.017389 2.46521 6.99647 13.85550 -0.000475 -0.022790 0.002454 0.18198 7.12093 15.15797 0.019916 -0.001250 0.005290 0.23356 2.45049 14.59141 0.007054 0.000720 -0.005276 3.78722 2.17063 15.15797 0.019916 -0.001250 0.005290 3.83880 7.40079 14.59141 0.007054 0.000720 -0.005276 0.94703 1.18014 19.77800 0.006805 0.054633 -0.010020 1.17862 6.96816 21.68177 -0.003805 -0.019281 0.011531 4.55226 6.13043 19.77800 0.006805 0.054633 -0.010020 4.78385 2.01786 21.68177 -0.003805 -0.019281 0.011531 1.95271 0.07182 20.35985 0.043912 0.002391 -0.017245 2.07868 8.18778 21.36609 0.001512 0.016874 0.018153 5.55795 5.02211 20.35985 0.043912 0.002391 -0.017245 5.68391 3.23749 21.36609 0.001512 0.016874 0.018153 0.87101 4.82492 20.54855 -0.031791 -0.027035 -0.017311 1.13535 3.01294 22.49631 0.018678 -0.012299 -0.030181 4.47624 -0.12537 20.54855 -0.031791 -0.027035 -0.017311 4.74058 7.96323 22.49631 0.018678 -0.012299 -0.030181 1.83277 5.98335 19.97129 -0.026254 0.037992 0.029500 1.69941 1.93013 21.52244 0.001262 0.022877 0.060852 5.43800 1.03305 19.97129 -0.026254 0.037992 0.029500 5.30465 6.88043 21.52244 0.001262 0.022877 0.060852 2.62771 5.44612 23.59221 0.006287 0.019025 0.012764 2.40669 3.14734 18.87938 0.009645 -0.027807 -0.029721 6.23294 0.49582 23.59221 0.006287 0.019025 0.012764 6.01192 8.09763 18.87938 0.009645 -0.027807 -0.029721 0.30882 -0.38471 23.74837 0.007607 -0.023869 0.023065 0.39668 7.84902 18.96432 0.022028 0.007387 -0.012683 3.91405 4.56558 23.74837 0.007607 -0.023869 0.023065 4.00192 2.89872 18.96432 0.022028 0.007387 -0.012683 ----------------------------------------------------------------------------------- total drift: -0.006684 0.000667 -0.001017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5436425122 eV energy without entropy= -504.5278036441 energy(sigma->0) = -504.53572308 d Force = 0.3734378E-02[ 0.221E-02, 0.526E-02] d Energy = 0.3757556E-02-0.232E-04 d Force =-0.8302721E+01[-0.828E+01,-0.832E+01] d Ewald =-0.8302716E+01-0.415E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003758 1 .order -0.003734 -0.005260 -0.002209 (g-gl).g = 0.152E-01 g.g = 0.151E-01 gl.gl = 0.150E-01 g(Force) = 0.151E-01 g(Stress)= 0.000E+00 ortho = 0.993E-04 gamma = 1.01231 trial = 0.34570 opt step = 0.59604 (harmonic = 0.59604) maximal distance =0.00877262 next E = -504.544419 (d E = -0.00453) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2020015E-03 (-0.8996577E-01) number of electron 320.0000002 magnetization augmentation part 24.2882953 magnetization free energy = -0.499328213247E+03 energy without entropy= -0.499313151729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2014124E-02 (-0.1783409E-02) number of electron 320.0000002 magnetization augmentation part 24.2741092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6779 0.6779 free energy = -0.499330227371E+03 energy without entropy= -0.499311751006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9364703E-03 (-0.1738587E-03) number of electron 320.0000002 magnetization augmentation part 24.3039074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6677 1.1197 0.2158 free energy = -0.499331163841E+03 energy without entropy= -0.499321364549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1478808E-02 (-0.5866974E-04) number of electron 320.0000002 magnetization augmentation part 24.2860091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 1.7629 0.9476 0.2125 free energy = -0.499329685034E+03 energy without entropy= -0.499313889634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2869196E-03 (-0.3172952E-03) number of electron 320.0000002 magnetization augmentation part 24.2853869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 2.1418 0.9840 0.2119 0.2119 free energy = -0.499329971953E+03 energy without entropy= -0.499314099581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2835833E-03 (-0.1527547E-03) number of electron 320.0000002 magnetization augmentation part 24.2857273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 2.1857 0.9861 0.9861 0.2133 0.2133 free energy = -0.499329688370E+03 energy without entropy= -0.499313697535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2591303E-05 (-0.4327786E-05) number of electron 320.0000002 magnetization augmentation part 24.2857273 magnetization free energy = -0.499329685779E+03 energy without entropy= -0.499313877619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5541 2 -41.5541 3 -44.5042 4 -44.5042 5 -99.8558 6 -96.0102 7 -99.8558 8 -96.0100 9 -79.6101 10 -75.6982 11 -79.6101 12 -75.6977 13 -79.8323 14 -75.3239 15 -79.8323 16 -75.3247 17 -79.1945 18 -76.1384 19 -79.1945 20 -76.1383 21 -79.5736 22 -75.9671 23 -79.5735 24 -75.9676 25 -78.3732 26 -77.0618 27 -78.3732 28 -77.0618 29 -78.7166 30 -76.5097 31 -78.7166 32 -76.5098 33 -77.4812 34 -77.3873 35 -77.4812 36 -77.3873 37 -80.5697 38 -80.5615 39 -80.5697 40 -80.5615 41 -80.4831 42 -80.8213 43 -80.4831 44 -80.8213 45 -81.7510 46 -79.8313 47 -81.7510 48 -79.8313 49 -42.2955 50 -39.6173 51 -42.2955 52 -39.6173 53 -42.0999 54 -40.1445 55 -42.0999 56 -40.1446 57 -42.4260 58 -39.7641 59 -42.4260 60 -39.7640 61 -42.5152 62 -39.7200 63 -42.5152 64 -39.7200 65 -41.1676 66 -39.6222 67 -41.1675 68 -39.6222 69 -40.2313 70 -41.1429 71 -40.2313 72 -41.1428 73 -43.4007 74 -44.1109 75 -43.4007 76 -44.1109 77 -43.8384 78 -43.7489 79 -43.8384 80 -43.7489 81 -43.5496 82 -44.9236 83 -43.5496 84 -44.9236 85 -43.4246 86 -43.7830 87 -43.4246 88 -43.7830 89 -45.5865 90 -43.2369 91 -45.5865 92 -43.2369 93 -45.4918 94 -43.0988 95 -45.4918 96 -43.0988 E-fermi : -1.8424 XC(G=0): -4.3177 alpha+bet : -3.1374 Fermi energy: -1.8423647638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2965 2.00000 2 -28.2798 2.00000 3 -26.4285 2.00000 4 -26.4217 2.00000 5 -25.6102 2.00000 6 -25.5659 2.00000 7 -25.3603 2.00000 8 -25.3344 2.00000 9 -25.2288 2.00000 10 -25.0600 2.00000 11 -24.9328 2.00000 12 -24.9217 2.00000 13 -24.4950 2.00000 14 -24.4871 2.00000 15 -24.4332 2.00000 16 -24.4133 2.00000 17 -24.1478 2.00000 18 -24.1375 2.00000 19 -24.1207 2.00000 20 -24.1025 2.00000 21 -23.9403 2.00000 22 -23.8291 2.00000 23 -23.4594 2.00000 24 -23.4469 2.00000 25 -23.1235 2.00000 26 -23.1087 2.00000 27 -22.1846 2.00000 28 -22.1763 2.00000 29 -21.8319 2.00000 30 -21.8305 2.00000 31 -21.5956 2.00000 32 -21.5116 2.00000 33 -21.2046 2.00000 34 -21.1096 2.00000 35 -20.3454 2.00000 36 -20.3181 2.00000 37 -20.2818 2.00000 38 -20.2428 2.00000 39 -20.1120 2.00000 40 -20.0192 2.00000 41 -14.6250 2.00000 42 -14.2957 2.00000 43 -14.2771 2.00000 44 -14.1947 2.00000 45 -13.6420 2.00000 46 -13.4766 2.00000 47 -13.2866 2.00000 48 -13.2211 2.00000 49 -13.1414 2.00000 50 -12.8207 2.00000 51 -12.7671 2.00000 52 -12.6567 2.00000 53 -12.5516 2.00000 54 -12.5195 2.00000 55 -11.8723 2.00000 56 -11.6997 2.00000 57 -11.5832 2.00000 58 -11.4568 2.00000 59 -11.3749 2.00000 60 -11.3436 2.00000 61 -11.2841 2.00000 62 -11.2613 2.00000 63 -11.1725 2.00000 64 -10.9775 2.00000 65 -10.8399 2.00000 66 -10.8369 2.00000 67 -10.6059 2.00000 68 -10.5939 2.00000 69 -10.4759 2.00000 70 -10.3304 2.00000 71 -10.2049 2.00000 72 -10.0858 2.00000 73 -10.0179 2.00000 74 -9.9725 2.00000 75 -9.9259 2.00000 76 -9.8986 2.00000 77 -9.8974 2.00000 78 -9.7526 2.00000 79 -9.6292 2.00000 80 -9.5992 2.00000 81 -9.5803 2.00000 82 -9.4857 2.00000 83 -9.4346 2.00000 84 -9.3884 2.00000 85 -9.1467 2.00000 86 -8.6861 2.00000 87 -8.6538 2.00000 88 -8.5293 2.00000 89 -8.5149 2.00000 90 -8.3870 2.00000 91 -8.3367 2.00000 92 -8.3002 2.00000 93 -8.2374 2.00000 94 -8.1944 2.00000 95 -8.1521 2.00000 96 -8.1302 2.00000 97 -8.0344 2.00000 98 -8.0161 2.00000 99 -7.8929 2.00000 100 -7.8137 2.00000 101 -7.7841 2.00000 102 -7.7459 2.00000 103 -7.7086 2.00000 104 -7.7073 2.00000 105 -7.6461 2.00000 106 -7.6310 2.00000 107 -7.6162 2.00000 108 -7.5563 2.00000 109 -7.5526 2.00000 110 -7.5176 2.00000 111 -7.5048 2.00000 112 -7.4756 2.00000 113 -7.4602 2.00000 114 -7.2555 2.00000 115 -7.0955 2.00000 116 -6.9525 2.00000 117 -6.7913 2.00000 118 -6.7852 2.00000 119 -6.7046 2.00000 120 -6.6819 2.00000 121 -6.6332 2.00000 122 -6.6153 2.00000 123 -6.4972 2.00000 124 -6.4083 2.00000 125 -6.2773 2.00000 126 -6.1018 2.00000 127 -6.0198 2.00000 128 -5.9887 2.00000 129 -5.8994 2.00000 130 -5.8992 2.00000 131 -5.8728 2.00000 132 -5.8030 2.00000 133 -5.5163 2.00000 134 -5.4386 2.00000 135 -5.2445 2.00000 136 -5.2306 2.00000 137 -5.0016 2.00000 138 -4.9483 2.00000 139 -4.8704 2.00000 140 -4.7128 2.00000 141 -4.5626 2.00000 142 -4.4335 2.00000 143 -4.4003 2.00000 144 -4.3178 2.00000 145 -4.2223 2.00000 146 -4.1707 2.00000 147 -3.9383 2.00000 148 -3.9030 2.00000 149 -3.7735 2.00000 150 -3.7717 2.00000 151 -3.6777 2.00000 152 -3.6707 2.00000 153 -3.4451 2.00000 154 -3.3881 2.00000 155 -2.4766 2.00000 156 -2.3934 2.00000 157 -2.2022 2.00000 158 -2.1177 2.00000 159 -1.9196 1.97105 160 -1.8866 1.78924 161 -1.8378 0.89754 162 -0.6919 0.00000 163 -0.0357 0.00000 164 -0.0247 0.00000 165 0.6484 0.00000 166 0.9792 0.00000 167 1.4082 0.00000 168 1.5587 0.00000 169 1.7435 0.00000 170 1.7524 0.00000 171 2.0581 0.00000 172 2.1311 0.00000 173 2.4258 0.00000 174 2.4667 0.00000 175 2.6465 0.00000 176 2.7056 0.00000 177 2.7756 0.00000 178 2.8340 0.00000 179 2.9878 0.00000 180 3.0605 0.00000 181 3.0902 0.00000 182 3.1504 0.00000 183 3.1597 0.00000 184 3.3417 0.00000 185 3.3444 0.00000 186 3.4893 0.00000 187 3.5238 0.00000 188 3.6144 0.00000 189 3.6372 0.00000 190 3.7842 0.00000 191 3.8030 0.00000 192 3.9991 0.00000 193 4.0086 0.00000 194 4.1709 0.00000 195 4.1986 0.00000 196 4.2231 0.00000 197 4.2651 0.00000 198 4.3718 0.00000 199 4.5011 0.00000 200 4.5119 0.00000 201 4.6190 0.00000 202 4.7452 0.00000 203 4.9322 0.00000 204 4.9680 0.00000 205 4.9919 0.00000 206 5.0077 0.00000 207 5.1017 0.00000 208 5.1816 0.00000 209 5.3122 0.00000 210 5.3218 0.00000 211 5.3611 0.00000 212 5.4184 0.00000 213 5.4967 0.00000 214 5.5654 0.00000 215 5.5880 0.00000 216 5.6465 0.00000 217 5.6890 0.00000 218 5.7147 0.00000 219 5.7825 0.00000 220 5.8144 0.00000 221 5.8333 0.00000 222 5.8907 0.00000 223 5.9491 0.00000 224 6.0257 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2902 2.00000 2 -28.2818 2.00000 3 -26.4266 2.00000 4 -26.4232 2.00000 5 -25.5998 2.00000 6 -25.5777 2.00000 7 -25.3562 2.00000 8 -25.3437 2.00000 9 -25.1890 2.00000 10 -25.1004 2.00000 11 -24.9440 2.00000 12 -24.9370 2.00000 13 -24.5404 2.00000 14 -24.5344 2.00000 15 -24.4275 2.00000 16 -24.4176 2.00000 17 -24.1877 2.00000 18 -24.1817 2.00000 19 -24.0270 2.00000 20 -24.0037 2.00000 21 -23.9008 2.00000 22 -23.8319 2.00000 23 -23.4594 2.00000 24 -23.4531 2.00000 25 -23.1188 2.00000 26 -23.1111 2.00000 27 -22.1801 2.00000 28 -22.1755 2.00000 29 -21.8573 2.00000 30 -21.8547 2.00000 31 -21.5541 2.00000 32 -21.5112 2.00000 33 -21.1775 2.00000 34 -21.1328 2.00000 35 -20.3268 2.00000 36 -20.3146 2.00000 37 -20.2928 2.00000 38 -20.2715 2.00000 39 -20.0810 2.00000 40 -20.0352 2.00000 41 -14.6003 2.00000 42 -14.4174 2.00000 43 -14.2884 2.00000 44 -14.2813 2.00000 45 -13.6298 2.00000 46 -13.5365 2.00000 47 -13.2806 2.00000 48 -13.2302 2.00000 49 -12.9874 2.00000 50 -12.9774 2.00000 51 -12.8759 2.00000 52 -12.7479 2.00000 53 -12.5032 2.00000 54 -12.3643 2.00000 55 -11.8311 2.00000 56 -11.7851 2.00000 57 -11.4968 2.00000 58 -11.4600 2.00000 59 -11.2984 2.00000 60 -11.2789 2.00000 61 -11.1778 2.00000 62 -11.1705 2.00000 63 -11.0736 2.00000 64 -10.9541 2.00000 65 -10.8212 2.00000 66 -10.7326 2.00000 67 -10.7103 2.00000 68 -10.6163 2.00000 69 -10.5019 2.00000 70 -10.4042 2.00000 71 -10.1546 2.00000 72 -10.0548 2.00000 73 -9.9832 2.00000 74 -9.9729 2.00000 75 -9.9590 2.00000 76 -9.8878 2.00000 77 -9.7952 2.00000 78 -9.7765 2.00000 79 -9.7092 2.00000 80 -9.6538 2.00000 81 -9.5453 2.00000 82 -9.4521 2.00000 83 -9.4454 2.00000 84 -9.3510 2.00000 85 -9.1098 2.00000 86 -8.8200 2.00000 87 -8.6489 2.00000 88 -8.5485 2.00000 89 -8.5096 2.00000 90 -8.4096 2.00000 91 -8.3510 2.00000 92 -8.3228 2.00000 93 -8.2188 2.00000 94 -8.1895 2.00000 95 -8.0942 2.00000 96 -8.0758 2.00000 97 -7.9948 2.00000 98 -7.9826 2.00000 99 -7.9458 2.00000 100 -7.9055 2.00000 101 -7.8455 2.00000 102 -7.8218 2.00000 103 -7.7699 2.00000 104 -7.7264 2.00000 105 -7.6958 2.00000 106 -7.6143 2.00000 107 -7.6016 2.00000 108 -7.5529 2.00000 109 -7.5392 2.00000 110 -7.5217 2.00000 111 -7.4677 2.00000 112 -7.4586 2.00000 113 -7.4288 2.00000 114 -7.3670 2.00000 115 -7.0153 2.00000 116 -6.9796 2.00000 117 -6.7885 2.00000 118 -6.7762 2.00000 119 -6.6871 2.00000 120 -6.6629 2.00000 121 -6.6582 2.00000 122 -6.6356 2.00000 123 -6.3825 2.00000 124 -6.3804 2.00000 125 -6.2268 2.00000 126 -6.1450 2.00000 127 -6.1090 2.00000 128 -6.0565 2.00000 129 -5.9138 2.00000 130 -5.9051 2.00000 131 -5.8844 2.00000 132 -5.8787 2.00000 133 -5.5422 2.00000 134 -5.4830 2.00000 135 -5.2333 2.00000 136 -5.2167 2.00000 137 -4.9985 2.00000 138 -4.9760 2.00000 139 -4.8656 2.00000 140 -4.7925 2.00000 141 -4.5211 2.00000 142 -4.4677 2.00000 143 -4.3406 2.00000 144 -4.2986 2.00000 145 -4.2330 2.00000 146 -4.2279 2.00000 147 -3.9255 2.00000 148 -3.9207 2.00000 149 -3.7636 2.00000 150 -3.7553 2.00000 151 -3.6897 2.00000 152 -3.6893 2.00000 153 -3.4208 2.00000 154 -3.3909 2.00000 155 -2.4478 2.00000 156 -2.4073 2.00000 157 -2.1773 2.00000 158 -2.1360 2.00000 159 -1.9177 1.96679 160 -1.9011 1.90341 161 -1.4934 0.00000 162 -0.7433 0.00000 163 -0.1098 0.00000 164 0.2432 0.00000 165 0.4357 0.00000 166 0.7965 0.00000 167 1.1425 0.00000 168 1.4848 0.00000 169 1.5504 0.00000 170 1.9106 0.00000 171 2.1364 0.00000 172 2.3110 0.00000 173 2.3843 0.00000 174 2.5554 0.00000 175 2.6183 0.00000 176 2.7312 0.00000 177 2.8413 0.00000 178 2.8496 0.00000 179 3.0811 0.00000 180 3.1248 0.00000 181 3.2165 0.00000 182 3.2677 0.00000 183 3.3066 0.00000 184 3.3620 0.00000 185 3.3715 0.00000 186 3.4004 0.00000 187 3.5234 0.00000 188 3.6753 0.00000 189 3.7849 0.00000 190 3.8012 0.00000 191 3.8365 0.00000 192 3.9150 0.00000 193 4.0301 0.00000 194 4.1087 0.00000 195 4.1571 0.00000 196 4.3195 0.00000 197 4.4586 0.00000 198 4.4845 0.00000 199 4.5032 0.00000 200 4.5867 0.00000 201 4.6693 0.00000 202 4.6940 0.00000 203 4.7927 0.00000 204 4.8099 0.00000 205 4.8294 0.00000 206 5.0065 0.00000 207 5.0621 0.00000 208 5.1634 0.00000 209 5.1678 0.00000 210 5.2545 0.00000 211 5.3935 0.00000 212 5.4275 0.00000 213 5.4594 0.00000 214 5.5108 0.00000 215 5.5739 0.00000 216 5.6095 0.00000 217 5.6795 0.00000 218 5.7464 0.00000 219 5.7980 0.00000 220 5.8005 0.00000 221 5.9105 0.00000 222 5.9302 0.00000 223 5.9931 0.00000 224 6.0657 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2882 2.00000 2 -28.2882 2.00000 3 -26.4251 2.00000 4 -26.4251 2.00000 5 -25.5847 2.00000 6 -25.5847 2.00000 7 -25.3779 2.00000 8 -25.3779 2.00000 9 -25.0958 2.00000 10 -25.0958 2.00000 11 -24.9512 2.00000 12 -24.9512 2.00000 13 -24.4918 2.00000 14 -24.4918 2.00000 15 -24.4233 2.00000 16 -24.4233 2.00000 17 -24.1461 2.00000 18 -24.1461 2.00000 19 -24.1110 2.00000 20 -24.1110 2.00000 21 -23.8778 2.00000 22 -23.8778 2.00000 23 -23.4535 2.00000 24 -23.4535 2.00000 25 -23.1167 2.00000 26 -23.1167 2.00000 27 -22.1808 2.00000 28 -22.1807 2.00000 29 -21.8317 2.00000 30 -21.8317 2.00000 31 -21.5523 2.00000 32 -21.5523 2.00000 33 -21.1608 2.00000 34 -21.1608 2.00000 35 -20.3287 2.00000 36 -20.3284 2.00000 37 -20.2623 2.00000 38 -20.2621 2.00000 39 -20.0655 2.00000 40 -20.0655 2.00000 41 -14.4671 2.00000 42 -14.4671 2.00000 43 -14.2849 2.00000 44 -14.2849 2.00000 45 -13.4027 2.00000 46 -13.4027 2.00000 47 -13.3025 2.00000 48 -13.3025 2.00000 49 -13.0190 2.00000 50 -13.0190 2.00000 51 -12.7378 2.00000 52 -12.7378 2.00000 53 -12.5868 2.00000 54 -12.5868 2.00000 55 -11.6789 2.00000 56 -11.6789 2.00000 57 -11.5339 2.00000 58 -11.5339 2.00000 59 -11.3880 2.00000 60 -11.3880 2.00000 61 -11.2313 2.00000 62 -11.2313 2.00000 63 -11.0989 2.00000 64 -11.0989 2.00000 65 -10.7705 2.00000 66 -10.7704 2.00000 67 -10.6648 2.00000 68 -10.6648 2.00000 69 -10.5386 2.00000 70 -10.5386 2.00000 71 -10.1042 2.00000 72 -10.1042 2.00000 73 -10.0015 2.00000 74 -10.0015 2.00000 75 -9.8733 2.00000 76 -9.8733 2.00000 77 -9.6811 2.00000 78 -9.6811 2.00000 79 -9.6320 2.00000 80 -9.6320 2.00000 81 -9.5906 2.00000 82 -9.5906 2.00000 83 -9.4532 2.00000 84 -9.4532 2.00000 85 -8.9606 2.00000 86 -8.9606 2.00000 87 -8.5740 2.00000 88 -8.5740 2.00000 89 -8.4111 2.00000 90 -8.4111 2.00000 91 -8.3127 2.00000 92 -8.3127 2.00000 93 -8.2562 2.00000 94 -8.2562 2.00000 95 -8.1071 2.00000 96 -8.1071 2.00000 97 -8.0056 2.00000 98 -8.0056 2.00000 99 -7.8671 2.00000 100 -7.8671 2.00000 101 -7.7922 2.00000 102 -7.7922 2.00000 103 -7.6472 2.00000 104 -7.6472 2.00000 105 -7.6124 2.00000 106 -7.6124 2.00000 107 -7.5667 2.00000 108 -7.5666 2.00000 109 -7.5410 2.00000 110 -7.5410 2.00000 111 -7.5267 2.00000 112 -7.5267 2.00000 113 -7.3795 2.00000 114 -7.3795 2.00000 115 -7.0744 2.00000 116 -7.0744 2.00000 117 -6.8423 2.00000 118 -6.8423 2.00000 119 -6.6752 2.00000 120 -6.6752 2.00000 121 -6.6151 2.00000 122 -6.6150 2.00000 123 -6.4238 2.00000 124 -6.4237 2.00000 125 -6.1233 2.00000 126 -6.1233 2.00000 127 -6.0477 2.00000 128 -6.0477 2.00000 129 -5.9039 2.00000 130 -5.9039 2.00000 131 -5.8389 2.00000 132 -5.8389 2.00000 133 -5.4653 2.00000 134 -5.4653 2.00000 135 -5.2472 2.00000 136 -5.2472 2.00000 137 -4.9726 2.00000 138 -4.9726 2.00000 139 -4.7747 2.00000 140 -4.7747 2.00000 141 -4.4927 2.00000 142 -4.4927 2.00000 143 -4.3523 2.00000 144 -4.3523 2.00000 145 -4.2331 2.00000 146 -4.2331 2.00000 147 -3.9205 2.00000 148 -3.9204 2.00000 149 -3.7479 2.00000 150 -3.7477 2.00000 151 -3.7033 2.00000 152 -3.7032 2.00000 153 -3.4113 2.00000 154 -3.4113 2.00000 155 -2.4302 2.00000 156 -2.4301 2.00000 157 -2.1592 2.00000 158 -2.1590 2.00000 159 -1.9066 1.93055 160 -1.9063 1.92938 161 -1.4471 0.00000 162 -1.4471 0.00000 163 0.3350 0.00000 164 0.3350 0.00000 165 0.9922 0.00000 166 0.9922 0.00000 167 1.1597 0.00000 168 1.1597 0.00000 169 1.6068 0.00000 170 1.6068 0.00000 171 1.9181 0.00000 172 1.9181 0.00000 173 2.4127 0.00000 174 2.4127 0.00000 175 2.7873 0.00000 176 2.7873 0.00000 177 2.9068 0.00000 178 2.9068 0.00000 179 3.1340 0.00000 180 3.1340 0.00000 181 3.1823 0.00000 182 3.1823 0.00000 183 3.2556 0.00000 184 3.2556 0.00000 185 3.4205 0.00000 186 3.4205 0.00000 187 3.6178 0.00000 188 3.6178 0.00000 189 3.7323 0.00000 190 3.7324 0.00000 191 3.9410 0.00000 192 3.9410 0.00000 193 4.2273 0.00000 194 4.2273 0.00000 195 4.2541 0.00000 196 4.2542 0.00000 197 4.3449 0.00000 198 4.3449 0.00000 199 4.4517 0.00000 200 4.4517 0.00000 201 4.6774 0.00000 202 4.6775 0.00000 203 4.7921 0.00000 204 4.7922 0.00000 205 4.9339 0.00000 206 4.9339 0.00000 207 5.0260 0.00000 208 5.0260 0.00000 209 5.0732 0.00000 210 5.0733 0.00000 211 5.2924 0.00000 212 5.2925 0.00000 213 5.4705 0.00000 214 5.4706 0.00000 215 5.6160 0.00000 216 5.6161 0.00000 217 5.6795 0.00000 218 5.6795 0.00000 219 5.7288 0.00000 220 5.7288 0.00000 221 5.8577 0.00000 222 5.8577 0.00000 223 5.9103 0.00000 224 5.9104 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2868 2.00000 2 -28.2851 2.00000 3 -26.4254 2.00000 4 -26.4244 2.00000 5 -25.5962 2.00000 6 -25.5685 2.00000 7 -25.3833 2.00000 8 -25.3823 2.00000 9 -25.0962 2.00000 10 -25.0853 2.00000 11 -24.9927 2.00000 12 -24.9360 2.00000 13 -24.5486 2.00000 14 -24.5396 2.00000 15 -24.4229 2.00000 16 -24.4223 2.00000 17 -24.1877 2.00000 18 -24.1820 2.00000 19 -24.0342 2.00000 20 -23.9877 2.00000 21 -23.8986 2.00000 22 -23.8365 2.00000 23 -23.4567 2.00000 24 -23.4555 2.00000 25 -23.1216 2.00000 26 -23.1087 2.00000 27 -22.1792 2.00000 28 -22.1767 2.00000 29 -21.8642 2.00000 30 -21.8515 2.00000 31 -21.5461 2.00000 32 -21.5093 2.00000 33 -21.1890 2.00000 34 -21.1271 2.00000 35 -20.3242 2.00000 36 -20.3197 2.00000 37 -20.2902 2.00000 38 -20.2736 2.00000 39 -20.0774 2.00000 40 -20.0368 2.00000 41 -14.5533 2.00000 42 -14.4994 2.00000 43 -14.2911 2.00000 44 -14.2800 2.00000 45 -13.5582 2.00000 46 -13.3823 2.00000 47 -13.2981 2.00000 48 -13.2973 2.00000 49 -13.0806 2.00000 50 -13.0265 2.00000 51 -12.8553 2.00000 52 -12.7733 2.00000 53 -12.5452 2.00000 54 -12.3782 2.00000 55 -11.7087 2.00000 56 -11.6340 2.00000 57 -11.5294 2.00000 58 -11.5266 2.00000 59 -11.3894 2.00000 60 -11.2410 2.00000 61 -11.2391 2.00000 62 -11.1313 2.00000 63 -11.0070 2.00000 64 -10.9974 2.00000 65 -10.8190 2.00000 66 -10.7609 2.00000 67 -10.7204 2.00000 68 -10.6062 2.00000 69 -10.5361 2.00000 70 -10.4467 2.00000 71 -10.0857 2.00000 72 -10.0286 2.00000 73 -9.9911 2.00000 74 -9.9652 2.00000 75 -9.9357 2.00000 76 -9.9051 2.00000 77 -9.7986 2.00000 78 -9.7191 2.00000 79 -9.7055 2.00000 80 -9.5959 2.00000 81 -9.5879 2.00000 82 -9.5211 2.00000 83 -9.4380 2.00000 84 -9.3483 2.00000 85 -9.0352 2.00000 86 -9.0237 2.00000 87 -8.6650 2.00000 88 -8.5132 2.00000 89 -8.4772 2.00000 90 -8.4274 2.00000 91 -8.3945 2.00000 92 -8.3203 2.00000 93 -8.1977 2.00000 94 -8.1597 2.00000 95 -8.1368 2.00000 96 -8.0586 2.00000 97 -8.0097 2.00000 98 -7.9753 2.00000 99 -7.9430 2.00000 100 -7.9122 2.00000 101 -7.8227 2.00000 102 -7.7700 2.00000 103 -7.6972 2.00000 104 -7.6858 2.00000 105 -7.6493 2.00000 106 -7.6441 2.00000 107 -7.5692 2.00000 108 -7.5649 2.00000 109 -7.5309 2.00000 110 -7.5168 2.00000 111 -7.4720 2.00000 112 -7.4487 2.00000 113 -7.4183 2.00000 114 -7.3877 2.00000 115 -7.1190 2.00000 116 -7.0591 2.00000 117 -6.8717 2.00000 118 -6.7914 2.00000 119 -6.6821 2.00000 120 -6.6518 2.00000 121 -6.6379 2.00000 122 -6.5533 2.00000 123 -6.4396 2.00000 124 -6.2790 2.00000 125 -6.1962 2.00000 126 -6.1607 2.00000 127 -6.1397 2.00000 128 -6.0966 2.00000 129 -5.9293 2.00000 130 -5.9018 2.00000 131 -5.8791 2.00000 132 -5.8745 2.00000 133 -5.5635 2.00000 134 -5.4420 2.00000 135 -5.2208 2.00000 136 -5.2138 2.00000 137 -4.9839 2.00000 138 -4.9808 2.00000 139 -4.8336 2.00000 140 -4.8334 2.00000 141 -4.5138 2.00000 142 -4.4715 2.00000 143 -4.3606 2.00000 144 -4.3027 2.00000 145 -4.2331 2.00000 146 -4.2111 2.00000 147 -3.9322 2.00000 148 -3.9092 2.00000 149 -3.7846 2.00000 150 -3.7390 2.00000 151 -3.7161 2.00000 152 -3.6816 2.00000 153 -3.4075 2.00000 154 -3.3935 2.00000 155 -2.4619 2.00000 156 -2.4037 2.00000 157 -2.1778 2.00000 158 -2.1278 2.00000 159 -1.9094 1.94198 160 -1.9062 1.92894 161 -1.1802 0.00000 162 -1.1437 0.00000 163 -0.1762 0.00000 164 0.0029 0.00000 165 0.7822 0.00000 166 0.9670 0.00000 167 1.2657 0.00000 168 1.6087 0.00000 169 1.7474 0.00000 170 1.8155 0.00000 171 1.9938 0.00000 172 2.0335 0.00000 173 2.4711 0.00000 174 2.5437 0.00000 175 2.5821 0.00000 176 2.7596 0.00000 177 2.8015 0.00000 178 2.8655 0.00000 179 2.9819 0.00000 180 3.0382 0.00000 181 3.1919 0.00000 182 3.2529 0.00000 183 3.2897 0.00000 184 3.3469 0.00000 185 3.3804 0.00000 186 3.4116 0.00000 187 3.5541 0.00000 188 3.6126 0.00000 189 3.6692 0.00000 190 3.7530 0.00000 191 3.8571 0.00000 192 3.8837 0.00000 193 4.0372 0.00000 194 4.1768 0.00000 195 4.2947 0.00000 196 4.3301 0.00000 197 4.4088 0.00000 198 4.4912 0.00000 199 4.5087 0.00000 200 4.5198 0.00000 201 4.7202 0.00000 202 4.8028 0.00000 203 4.8094 0.00000 204 4.9118 0.00000 205 4.9456 0.00000 206 5.0120 0.00000 207 5.0465 0.00000 208 5.0917 0.00000 209 5.2483 0.00000 210 5.2715 0.00000 211 5.3351 0.00000 212 5.4080 0.00000 213 5.4575 0.00000 214 5.4965 0.00000 215 5.5426 0.00000 216 5.5843 0.00000 217 5.6660 0.00000 218 5.6742 0.00000 219 5.7310 0.00000 220 5.7902 0.00000 221 5.7969 0.00000 222 5.9006 0.00000 223 5.9280 0.00000 224 5.9704 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.683 30.959 -0.001 0.012 -0.008 -0.001 0.025 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.012 0.000 6.916 0.001 0.001 10.351 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.000 -0.001 10.349 0.001 -0.001 14.567 0.001 -0.001 0.006 0.025 0.001 10.351 0.002 0.001 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.566 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 -0.000 -0.042 0.026 -0.000 0.005 -0.004 0.008 0.008 -0.010 -0.015 0.017 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 -0.000 -0.000 0.096 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.010 -0.042 0.001 0.003 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.011 0.026 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.019 0.003 -0.000 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.008 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.010 -0.011 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.21473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78562.84463 78700.16783-85221.62863 -289.04721 557.76420 104.22431 Hartree 83362.00498 83609.45332-77650.90345 -110.62728 255.01241 80.69473 E(xc) -1469.96252 -1470.55040 -1472.79663 -0.99316 1.59175 0.16216 Local ************************158536.84722 354.81990 -736.10981 -185.69111 n-local -844.21699 -838.27075 -852.25244 -2.13829 2.49101 0.93415 augment 206.14887 211.63704 218.15223 2.83380 -5.10377 0.16487 Kinetic 6054.96380 6120.30139 6233.23822 44.34402 -75.73926 0.14722 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70190 -6.75316 -5.77898 0.04672 0.15803 -0.03110 ------------------------------------------------------------------------------------- Total 2.68350 -2.63810 -2.38380 -0.76151 0.06457 0.60523 in kB 2.31641 -2.27721 -2.05770 -0.65734 0.05573 0.52243 external pressure = -0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.419E+01 -.223E+01 0.148E+03 -.332E+01 0.228E+01 -.149E+03 -.917E+00 -.237E-01 0.144E+01 -.207E-03 0.429E-03 -.107E-02 0.419E+01 -.223E+01 0.148E+03 -.332E+01 0.228E+01 -.149E+03 -.917E+00 -.237E-01 0.144E+01 -.276E-04 -.556E-03 -.115E-02 0.338E+01 -.138E+01 -.281E+03 -.359E+01 0.868E+00 0.280E+03 0.240E+00 0.543E+00 0.126E+01 0.476E-03 -.270E-04 0.711E-03 0.338E+01 -.138E+01 -.281E+03 -.359E+01 0.868E+00 0.280E+03 0.240E+00 0.543E+00 0.126E+01 0.477E-03 -.468E-04 0.702E-03 -.323E+01 -.129E+02 -.285E+03 0.262E+01 0.145E+02 0.279E+03 0.573E+00 -.156E+01 0.538E+01 0.161E-02 0.652E-04 0.382E-03 0.350E+01 0.645E+01 0.991E+03 -.514E+01 -.887E+01 -.998E+03 0.158E+01 0.247E+01 0.632E+01 -.998E-03 -.350E-02 -.948E-02 -.323E+01 -.129E+02 -.285E+03 0.262E+01 0.145E+02 0.279E+03 0.573E+00 -.156E+01 0.538E+01 0.158E-02 -.797E-04 0.169E-03 0.350E+01 0.645E+01 0.991E+03 -.514E+01 -.887E+01 -.998E+03 0.158E+01 0.247E+01 0.632E+01 -.922E-03 -.273E-02 -.310E-02 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.192E+03 -.359E+02 0.213E+02 0.821E+01 -.260E-02 0.467E-02 -.797E-03 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.297E+02 0.142E+02 -.164E-02 -.256E-02 -.491E-02 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.192E+03 -.359E+02 0.213E+02 0.821E+01 -.262E-02 0.469E-02 -.538E-03 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.297E+02 0.142E+02 -.903E-03 -.780E-02 -.505E-02 -.338E+02 -.104E+03 -.824E+03 0.376E+02 0.117E+03 0.856E+03 -.378E+01 -.132E+02 -.318E+02 0.563E-04 0.159E-03 -.392E-02 -.105E+01 0.219E+03 0.127E+04 0.972E+00 -.258E+03 -.131E+04 0.105E+00 0.388E+02 0.374E+02 -.188E-03 0.310E-02 0.358E-02 -.338E+02 -.104E+03 -.824E+03 0.376E+02 0.117E+03 0.856E+03 -.378E+01 -.132E+02 -.318E+02 0.528E-04 0.612E-04 -.398E-02 -.105E+01 0.219E+03 0.127E+04 0.972E+00 -.258E+03 -.131E+04 0.105E+00 0.388E+02 0.374E+02 0.219E-04 -.709E-03 0.108E-03 0.536E+01 -.187E+03 0.841E+02 -.721E+01 0.223E+03 -.119E+03 0.186E+01 -.363E+02 0.346E+02 0.125E-02 -.285E-03 -.262E-02 0.572E+02 0.113E+03 0.500E+03 -.633E+02 -.128E+03 -.471E+03 0.608E+01 0.142E+02 -.298E+02 -.628E-03 0.191E-02 -.127E-01 0.536E+01 -.187E+03 0.841E+02 -.721E+01 0.223E+03 -.119E+03 0.186E+01 -.363E+02 0.346E+02 0.117E-02 -.781E-03 -.273E-02 0.572E+02 0.113E+03 0.500E+03 -.633E+02 -.128E+03 -.471E+03 0.608E+01 0.142E+02 -.298E+02 -.145E-02 -.179E-02 -.524E-02 0.176E+03 0.143E+03 -.257E+03 -.209E+03 -.170E+03 0.252E+03 0.327E+02 0.269E+02 0.444E+01 0.841E-03 -.749E-03 0.150E-02 -.247E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.644E+01 -.108E-02 -.333E-02 -.379E-02 0.176E+03 0.143E+03 -.257E+03 -.209E+03 -.170E+03 0.252E+03 0.327E+02 0.269E+02 0.444E+01 0.800E-03 -.724E-03 0.121E-02 -.247E+03 -.908E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.644E+01 0.259E-03 -.425E-03 -.364E-02 -.220E+02 -.241E+02 0.234E+03 0.137E+02 0.256E+02 -.273E+03 0.820E+01 -.150E+01 0.392E+02 -.386E-02 0.108E-02 0.245E-03 0.264E+02 0.376E+02 0.575E+03 -.201E+02 -.480E+02 -.548E+03 -.630E+01 0.105E+02 -.269E+02 -.353E-02 -.352E-02 -.291E-02 -.220E+02 -.241E+02 0.234E+03 0.137E+02 0.256E+02 -.273E+03 0.820E+01 -.150E+01 0.392E+02 -.409E-02 0.116E-04 0.807E-03 0.264E+02 0.376E+02 0.575E+03 -.201E+02 -.480E+02 -.548E+03 -.630E+01 0.105E+02 -.269E+02 -.127E-02 -.862E-02 -.373E-02 -.302E+02 0.334E+02 0.631E+02 0.679E+02 -.499E+02 -.492E+02 -.377E+02 0.165E+02 -.140E+02 -.533E-02 0.688E-02 -.399E-02 0.524E+02 -.600E+02 0.788E+03 -.787E+02 0.720E+02 -.782E+03 0.263E+02 -.119E+02 -.646E+01 0.678E-03 -.846E-02 -.229E-02 -.302E+02 0.334E+02 0.631E+02 0.679E+02 -.499E+02 -.492E+02 -.377E+02 0.165E+02 -.140E+02 -.538E-02 0.770E-02 -.416E-02 0.524E+02 -.600E+02 0.788E+03 -.787E+02 0.720E+02 -.782E+03 0.263E+02 -.119E+02 -.646E+01 0.278E-02 -.149E-02 -.283E-02 0.448E+02 -.219E+02 0.196E+03 -.653E+02 0.384E+02 -.169E+03 0.205E+02 -.165E+02 -.270E+02 0.505E-02 -.281E-02 0.131E-02 -.502E+02 -.705E+01 0.496E+03 0.350E+02 -.864E+01 -.472E+03 0.152E+02 0.157E+02 -.243E+02 -.326E-02 0.106E-02 -.610E-02 0.448E+02 -.219E+02 0.196E+03 -.653E+02 0.384E+02 -.169E+03 0.205E+02 -.165E+02 -.270E+02 0.537E-02 -.368E-02 -.116E-02 -.502E+02 -.705E+01 0.496E+03 0.350E+02 -.864E+01 -.472E+03 0.152E+02 0.157E+02 -.243E+02 -.142E-02 0.422E-03 -.294E-02 0.392E+01 -.314E+01 -.748E+03 -.207E+02 0.516E+01 0.775E+03 0.168E+02 -.202E+01 -.277E+02 0.285E-02 -.142E-02 0.257E-02 0.117E+02 0.460E+01 -.108E+04 -.279E+02 0.156E+02 0.110E+04 0.162E+02 -.203E+02 -.270E+02 0.358E-02 0.475E-02 0.552E-02 0.392E+01 -.314E+01 -.748E+03 -.207E+02 0.516E+01 0.775E+03 0.168E+02 -.202E+01 -.277E+02 0.285E-02 -.151E-02 0.261E-02 0.117E+02 0.460E+01 -.108E+04 -.279E+02 0.156E+02 0.110E+04 0.162E+02 -.203E+02 -.270E+02 0.358E-02 0.474E-02 0.548E-02 0.959E+01 0.253E+01 -.809E+03 0.467E+01 0.163E+00 0.837E+03 -.143E+02 -.270E+01 -.280E+02 0.591E-02 0.363E-02 -.188E-02 -.310E+02 0.123E+02 -.105E+04 0.671E+02 -.362E+01 0.106E+04 -.362E+02 -.877E+01 -.493E+01 0.809E-03 -.456E-03 0.340E-03 0.959E+01 0.253E+01 -.809E+03 0.467E+01 0.163E+00 0.837E+03 -.143E+02 -.270E+01 -.280E+02 0.591E-02 0.372E-02 -.192E-02 -.310E+02 0.123E+02 -.105E+04 0.671E+02 -.362E+01 0.106E+04 -.362E+02 -.877E+01 -.493E+01 0.809E-03 -.453E-03 0.375E-03 -.114E+02 -.428E+02 -.109E+04 0.246E+02 0.553E+02 0.105E+04 -.133E+02 -.125E+02 0.378E+02 0.760E-02 -.665E-02 0.352E-02 0.634E+01 0.563E+00 -.431E+03 -.582E+01 0.795E+01 0.459E+03 -.494E+00 -.855E+01 -.275E+02 -.912E-03 0.175E-02 -.362E-02 -.114E+02 -.428E+02 -.109E+04 0.246E+02 0.553E+02 0.105E+04 -.133E+02 -.125E+02 0.378E+02 0.759E-02 -.662E-02 0.352E-02 0.634E+01 0.563E+00 -.431E+03 -.582E+01 0.795E+01 0.459E+03 -.494E+00 -.855E+01 -.275E+02 -.928E-03 0.183E-02 -.341E-02 0.116E+02 -.459E+02 -.284E+02 -.138E+02 0.514E+02 0.340E+02 0.225E+01 -.552E+01 -.567E+01 -.617E-05 0.210E-03 -.189E-03 0.242E+01 0.177E+02 0.173E+03 -.502E+00 -.208E+02 -.178E+03 -.193E+01 0.310E+01 0.502E+01 -.468E-03 0.317E-03 -.616E-03 0.116E+02 -.459E+02 -.284E+02 -.138E+02 0.514E+02 0.340E+02 0.225E+01 -.552E+01 -.567E+01 -.231E-04 0.141E-03 -.922E-04 0.242E+01 0.177E+02 0.173E+03 -.502E+00 -.208E+02 -.178E+03 -.193E+01 0.310E+01 0.502E+01 0.448E-03 -.963E-03 -.135E-02 -.449E+02 0.343E+02 -.180E+01 0.503E+02 -.394E+02 0.525E+01 -.541E+01 0.511E+01 -.342E+01 0.258E-03 -.113E-03 -.729E-05 0.366E+02 -.212E+02 0.126E+03 -.415E+02 0.261E+02 -.128E+03 0.479E+01 -.489E+01 0.184E+01 -.459E-03 0.616E-03 -.119E-02 -.449E+02 0.343E+02 -.180E+01 0.503E+02 -.394E+02 0.525E+01 -.541E+01 0.511E+01 -.342E+01 0.226E-03 -.285E-03 0.278E-04 0.366E+02 -.212E+02 0.126E+03 -.415E+02 0.261E+02 -.128E+03 0.479E+01 -.489E+01 0.184E+01 -.255E-03 -.286E-03 -.705E-03 0.578E+02 0.392E+02 0.585E+02 -.640E+02 -.434E+02 -.620E+02 0.617E+01 0.422E+01 0.358E+01 -.343E-03 0.228E-03 -.351E-03 -.375E+02 -.215E+02 0.117E+03 0.440E+02 0.250E+02 -.117E+03 -.639E+01 -.351E+01 -.671E+00 0.336E-03 -.396E-03 -.678E-03 0.578E+02 0.392E+02 0.585E+02 -.640E+02 -.434E+02 -.620E+02 0.617E+01 0.422E+01 0.358E+01 -.366E-03 0.431E-03 -.359E-03 -.375E+02 -.215E+02 0.117E+03 0.440E+02 0.250E+02 -.117E+03 -.639E+01 -.351E+01 -.671E+00 0.893E-03 0.573E-03 -.121E-02 0.297E+02 -.643E+02 0.201E+01 -.325E+02 0.721E+02 -.789E+00 0.274E+01 -.778E+01 -.120E+01 -.131E-03 0.141E-04 -.348E-03 -.126E+02 0.279E+02 0.191E+03 0.136E+02 -.339E+02 -.195E+03 -.914E+00 0.605E+01 0.434E+01 -.711E-04 -.128E-02 -.925E-03 0.297E+02 -.643E+02 0.201E+01 -.325E+02 0.721E+02 -.789E+00 0.274E+01 -.778E+01 -.120E+01 -.156E-03 0.134E-03 -.463E-03 -.126E+02 0.279E+02 0.191E+03 0.136E+02 -.339E+02 -.195E+03 -.914E+00 0.605E+01 0.434E+01 0.385E-03 0.446E-03 -.921E-03 -.673E+02 -.422E+01 0.604E+02 0.749E+02 0.375E+01 -.622E+02 -.764E+01 0.436E+00 0.177E+01 -.690E-04 -.256E-03 -.663E-04 -.263E+01 -.317E+01 0.156E+03 -.189E+00 0.368E+01 -.161E+03 0.283E+01 -.518E+00 0.454E+01 -.768E-03 0.148E-03 -.152E-02 -.673E+02 -.422E+01 0.604E+02 0.749E+02 0.375E+01 -.622E+02 -.764E+01 0.436E+00 0.177E+01 -.192E-03 -.406E-03 -.515E-03 -.263E+01 -.317E+01 0.156E+03 -.189E+00 0.368E+01 -.161E+03 0.283E+01 -.518E+00 0.454E+01 0.129E-03 -.542E-05 -.349E-03 0.306E+02 0.357E+02 0.831E+02 -.331E+02 -.404E+02 -.871E+02 0.251E+01 0.460E+01 0.403E+01 0.211E-03 -.296E-03 -.232E-03 -.608E+02 -.397E+02 0.106E+03 0.676E+02 0.440E+02 -.107E+03 -.676E+01 -.428E+01 0.117E+01 -.112E-03 0.115E-03 -.860E-03 0.306E+02 0.357E+02 0.831E+02 -.331E+02 -.404E+02 -.871E+02 0.251E+01 0.460E+01 0.403E+01 0.310E-03 -.186E-03 -.842E-03 -.608E+02 -.397E+02 0.106E+03 0.676E+02 0.440E+02 -.107E+03 -.676E+01 -.428E+01 0.117E+01 -.563E-04 0.228E-03 -.501E-03 0.503E+01 -.161E+02 -.430E+02 -.635E+01 0.201E+02 0.375E+02 0.134E+01 -.388E+01 0.545E+01 0.126E-03 -.489E-04 0.183E-03 0.162E+02 0.680E+02 -.157E+03 -.170E+02 -.757E+02 0.155E+03 0.811E+00 0.760E+01 0.170E+01 0.165E-03 0.305E-03 0.494E-03 0.503E+01 -.161E+02 -.430E+02 -.635E+01 0.201E+02 0.375E+02 0.134E+01 -.388E+01 0.545E+01 0.126E-03 -.671E-04 0.201E-03 0.162E+02 0.680E+02 -.157E+03 -.170E+02 -.757E+02 0.155E+03 0.811E+00 0.760E+01 0.170E+01 0.166E-03 0.307E-03 0.486E-03 -.493E+02 0.151E+02 -.980E+02 0.554E+02 -.190E+02 0.963E+02 -.603E+01 0.392E+01 0.163E+01 -.185E-03 0.223E-04 0.278E-03 -.484E+02 -.137E+02 -.138E+03 0.542E+02 0.157E+02 0.134E+03 -.577E+01 -.195E+01 0.381E+01 -.250E-03 0.620E-04 0.707E-03 -.493E+02 0.151E+02 -.980E+02 0.554E+02 -.190E+02 0.963E+02 -.603E+01 0.392E+01 0.163E+01 -.185E-03 0.382E-05 0.280E-03 -.484E+02 -.137E+02 -.138E+03 0.542E+02 0.157E+02 0.134E+03 -.577E+01 -.195E+01 0.381E+01 -.251E-03 0.573E-04 0.699E-03 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.562E+01 0.401E+01 0.152E+01 -.218E-03 -.114E-03 -.206E-03 0.697E+02 -.250E+02 -.218E+03 -.768E+02 0.275E+02 0.222E+03 0.708E+01 -.251E+01 -.366E+01 -.214E-03 -.200E-03 0.475E-03 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.562E+01 0.401E+01 0.152E+01 -.218E-03 -.981E-04 -.208E-03 0.697E+02 -.250E+02 -.218E+03 -.768E+02 0.275E+02 0.222E+03 0.708E+01 -.251E+01 -.366E+01 -.214E-03 -.198E-03 0.479E-03 -.364E+01 -.174E+02 -.510E+02 0.474E+01 0.215E+02 0.455E+02 -.115E+01 -.402E+01 0.547E+01 0.136E-03 0.250E-04 0.132E-03 0.653E+01 0.467E+02 -.128E+03 -.830E+01 -.524E+02 0.125E+03 0.175E+01 0.574E+01 0.398E+01 -.636E-04 -.188E-03 0.175E-03 -.364E+01 -.174E+02 -.510E+02 0.474E+01 0.215E+02 0.455E+02 -.115E+01 -.402E+01 0.547E+01 0.135E-03 0.425E-04 0.115E-03 0.653E+01 0.467E+02 -.128E+03 -.830E+01 -.524E+02 0.125E+03 0.175E+01 0.574E+01 0.398E+01 -.636E-04 -.191E-03 0.184E-03 0.691E+02 -.319E+02 -.223E+03 -.758E+02 0.349E+02 0.227E+03 0.678E+01 -.299E+01 -.385E+01 -.187E-03 0.346E-04 0.856E-03 0.390E+02 0.206E+01 -.340E+01 -.455E+02 -.264E+01 -.130E+01 0.654E+01 0.534E+00 0.465E+01 0.408E-04 -.364E-04 -.239E-03 0.691E+02 -.319E+02 -.223E+03 -.758E+02 0.349E+02 0.227E+03 0.678E+01 -.299E+01 -.385E+01 -.187E-03 0.365E-04 0.855E-03 0.390E+02 0.206E+01 -.340E+01 -.455E+02 -.264E+01 -.130E+01 0.654E+01 0.534E+00 0.465E+01 0.355E-04 -.123E-04 -.198E-03 -.449E+02 0.435E+02 -.238E+03 0.494E+02 -.484E+02 0.243E+03 -.445E+01 0.485E+01 -.522E+01 0.334E-03 -.360E-04 0.115E-03 -.324E+02 0.206E+02 -.115E+02 0.386E+02 -.231E+02 0.772E+01 -.626E+01 0.249E+01 0.379E+01 -.567E-04 -.221E-04 -.237E-03 -.449E+02 0.435E+02 -.238E+03 0.494E+02 -.484E+02 0.243E+03 -.445E+01 0.485E+01 -.522E+01 0.334E-03 -.381E-04 0.115E-03 -.324E+02 0.206E+02 -.115E+02 0.386E+02 -.231E+02 0.772E+01 -.626E+01 0.249E+01 0.379E+01 -.534E-04 -.380E-04 -.289E-03 ----------------------------------------------------------------------------------------------- 0.165E+02 0.517E+02 0.883E+02 -.377E-12 -.473E-12 0.305E-11 -.165E+02 -.517E+02 -.883E+02 0.197E-01 -.204E-01 -.798E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10598 -0.11142 15.10800 -0.017740 0.026121 0.008837 3.49926 4.83888 15.10800 -0.017740 0.026121 0.008837 6.87389 9.09621 21.21203 0.033217 0.014159 -0.016461 3.26866 4.14591 21.21203 0.033217 0.014159 -0.016461 3.12978 8.12348 18.87732 -0.019369 0.045820 0.043649 3.86569 1.65202 12.58146 -0.062009 0.046507 0.079666 6.73502 3.17319 18.87732 -0.019369 0.045820 0.043649 0.26045 6.60231 12.58146 -0.062009 0.046507 0.079666 0.77172 2.37142 18.71669 0.052132 -0.049738 -0.046589 6.42459 7.62928 12.38704 0.027937 -0.000999 0.001987 4.37696 7.32171 18.71669 0.052132 -0.049738 -0.046589 2.81935 2.67899 12.38704 0.027937 -0.000999 0.001987 3.19182 8.77875 20.28337 -0.011474 0.002093 -0.007910 3.86240 0.59783 11.60072 0.024439 -0.061877 -0.075485 6.79705 3.82845 20.28337 -0.011474 0.002093 -0.007910 0.25717 5.54813 11.60072 0.024439 -0.061877 -0.075485 3.01899 9.16734 17.88472 0.016538 -0.006677 -0.013282 3.62436 1.01657 13.99929 0.017199 0.020683 0.026869 6.62423 4.21705 17.88472 0.016538 -0.006677 -0.013282 0.01912 5.96686 13.99929 0.017199 0.020683 0.026869 1.96912 7.18592 18.89762 0.026368 0.042827 -0.059399 5.21261 2.33766 12.69512 -0.021280 0.000598 -0.022375 5.57435 2.23563 18.89762 0.026368 0.042827 -0.059399 1.60737 7.28796 12.69512 -0.021280 0.000598 -0.022375 1.32619 0.78201 16.36713 -0.022312 0.041981 0.070235 5.38290 8.92063 14.32956 0.018801 0.021912 0.023239 4.93142 5.73231 16.36713 -0.022312 0.041981 0.070235 1.77766 3.97034 14.32956 0.018801 0.021912 0.023239 2.13435 4.94434 16.87900 -0.002490 -0.064980 -0.016009 4.84708 4.78036 13.66529 -0.006452 0.025127 0.035801 5.73958 -0.00595 16.87900 -0.002490 -0.064980 -0.016009 1.24184 9.73066 13.66529 -0.006452 0.025127 0.035801 0.55002 7.83238 15.79651 0.003369 0.010394 0.047111 6.62455 1.92888 14.74249 0.001873 0.000566 0.009348 4.15526 2.88208 15.79651 0.003369 0.010394 0.047111 3.01931 6.87918 14.74249 0.001873 0.000566 0.009348 1.13931 0.60434 20.59242 0.009229 -0.015022 -0.019015 1.27530 7.92682 21.91127 -0.020458 -0.024015 0.044406 4.74454 5.55463 20.59242 0.009229 -0.015022 -0.019015 4.88054 2.97653 21.91127 -0.020458 -0.024015 0.044406 1.67283 5.39468 20.77924 -0.019846 -0.010344 0.005095 1.96480 2.72620 22.07758 -0.011456 -0.034536 -0.000030 5.27806 0.44439 20.77924 -0.019846 -0.010344 0.005095 5.57003 7.67650 22.07758 -0.011456 -0.034536 -0.000030 3.41814 5.12027 23.12305 -0.094135 0.007976 0.021571 3.20209 3.21777 19.45317 0.014902 -0.012241 -0.013961 7.02338 0.16997 23.12305 -0.094135 0.007976 0.021571 6.80733 8.16806 19.45317 0.014902 -0.012241 -0.013961 1.06734 1.42343 17.05708 -0.013605 -0.056527 -0.052983 5.70879 8.41320 13.49356 -0.004798 -0.041436 -0.028518 4.67257 6.37373 17.05708 -0.013605 -0.056527 -0.052983 2.10356 3.46291 13.49356 -0.004798 -0.041436 -0.028518 1.96662 0.18071 16.79872 0.002145 0.000961 0.005950 4.70907 9.61917 14.05673 -0.016504 -0.001298 -0.010071 5.57186 5.13100 16.79872 0.002145 0.000961 0.005950 1.10384 4.66887 14.05673 -0.016504 -0.001298 -0.010071 1.39103 4.46660 16.45875 0.009123 -0.007776 -0.010874 5.72736 5.24548 13.75398 -0.011346 -0.017050 0.019629 4.99626 9.41689 16.45875 0.009123 -0.007776 -0.010874 2.12212 0.29519 13.75398 -0.011346 -0.017050 0.019629 1.79444 5.84992 17.00875 -0.045574 0.078343 -0.019466 4.98412 3.97044 13.10065 0.016334 -0.002162 -0.020675 5.39968 0.89962 17.00875 -0.045574 0.078343 -0.019466 1.37888 8.92073 13.10065 0.016334 -0.002162 -0.020675 1.51108 7.77442 15.56827 -0.029096 -0.011158 -0.028860 6.07000 2.04594 13.85576 0.000129 -0.018211 -0.003143 5.11632 2.82413 15.56827 -0.029096 -0.011158 -0.028860 2.46476 6.99623 13.85576 0.000129 -0.018211 -0.003143 0.18362 7.12151 15.15802 0.012872 -0.016298 -0.004993 0.23373 2.45023 14.59152 0.004888 0.000536 -0.008382 3.78886 2.17122 15.15802 0.012872 -0.016298 -0.004993 3.83897 7.40052 14.59152 0.004888 0.000536 -0.008382 0.94789 1.17959 19.77869 0.005410 0.060137 -0.019139 1.17956 6.96802 21.68527 0.001037 -0.000654 0.008143 4.55313 6.12988 19.77869 0.005410 0.060137 -0.019139 4.78480 2.01773 21.68527 0.001037 -0.000654 0.008143 1.95428 0.07250 20.36116 0.054543 -0.006388 -0.025030 2.07840 8.18784 21.36609 0.025660 0.021558 0.003965 5.55951 5.02279 20.36116 0.054543 -0.006388 -0.025030 5.68363 3.23754 21.36609 0.025660 0.021558 0.003965 0.87324 4.82634 20.54705 -0.031107 -0.029093 -0.012923 1.13441 3.01245 22.49454 0.020754 -0.007440 -0.029423 4.47848 -0.12396 20.54705 -0.031107 -0.029093 -0.012923 4.73964 7.96274 22.49454 0.020754 -0.007440 -0.029423 1.83431 5.98539 19.97104 -0.022121 0.038315 0.033723 1.70025 1.92953 21.52251 0.004191 0.028466 0.061591 5.43954 1.03510 19.97104 -0.022121 0.038315 0.033723 5.30549 6.87983 21.52251 0.004191 0.028466 0.061591 2.63065 5.44980 23.59286 0.039961 0.003504 -0.010332 2.40663 3.14758 18.87767 0.008222 -0.023295 -0.018785 6.23588 0.49951 23.59286 0.039961 0.003504 -0.010332 6.01187 8.09788 18.87767 0.008222 -0.023295 -0.018785 0.30634 -0.38900 23.74986 0.020925 -0.037346 0.036626 0.39586 7.84820 18.96188 0.010974 0.017975 0.006673 3.91157 4.56129 23.74986 0.020925 -0.037346 0.036626 4.00109 2.89790 18.96188 0.010974 0.017975 0.006673 ----------------------------------------------------------------------------------- total drift: -0.005835 0.004036 -0.004705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5444129011 eV energy without entropy= -504.5286047416 energy(sigma->0) = -504.53650882 d Force = 0.7851771E-03[-0.295E-04, 0.160E-02] d Energy = 0.7703888E-03 0.148E-04 d Force =-0.5985623E+01[-0.597E+01,-0.600E+01] d Ewald =-0.5985621E+01-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1475776E-02 (-0.1658596E+00) number of electron 320.0000001 magnetization augmentation part 24.2832053 magnetization free energy = -0.499331164146E+03 energy without entropy= -0.499314907439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3243155E-02 (-0.3310887E-02) number of electron 320.0000001 magnetization augmentation part 24.2924648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 free energy = -0.499334407301E+03 energy without entropy= -0.499320778552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1812699E-02 (-0.1642087E-03) number of electron 320.0000001 magnetization augmentation part 24.2603569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 1.0940 0.2225 free energy = -0.499336220000E+03 energy without entropy= -0.499315547718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2183862E-02 (-0.1064673E-03) number of electron 320.0000001 magnetization augmentation part 24.2891120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.9779 0.9988 0.1903 free energy = -0.499334036139E+03 energy without entropy= -0.499319257200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2951023E-04 (-0.6006974E-04) number of electron 320.0000001 magnetization augmentation part 24.2853124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 2.0991 0.1897 0.6572 0.9719 free energy = -0.499334006629E+03 energy without entropy= -0.499318113245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3654139E-04 (-0.9554659E-04) number of electron 320.0000001 magnetization augmentation part 24.2854377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.1830 1.0012 1.0012 0.1890 0.2159 free energy = -0.499334043170E+03 energy without entropy= -0.499318195891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4292397E-04 (-0.3705453E-04) number of electron 320.0000001 magnetization augmentation part 24.2860019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 2.2963 1.2529 1.2529 0.7586 0.1901 0.2064 free energy = -0.499334000246E+03 energy without entropy= -0.499318291219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1143089E-06 (-0.1040628E-05) number of electron 320.0000001 magnetization augmentation part 24.2860019 magnetization free energy = -0.499334000360E+03 energy without entropy= -0.499318211578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5531 2 -41.5531 3 -44.5067 4 -44.5067 5 -99.8505 6 -96.0131 7 -99.8505 8 -96.0130 9 -79.5908 10 -75.7104 11 -79.5908 12 -75.7102 13 -79.8410 14 -75.3160 15 -79.8410 16 -75.3161 17 -79.1928 18 -76.1434 19 -79.1928 20 -76.1434 21 -79.5654 22 -75.9688 23 -79.5654 24 -75.9689 25 -78.3635 26 -77.0624 27 -78.3635 28 -77.0624 29 -78.7107 30 -76.5053 31 -78.7107 32 -76.5053 33 -77.4829 34 -77.3851 35 -77.4829 36 -77.3851 37 -80.5659 38 -80.5719 39 -80.5659 40 -80.5719 41 -80.4769 42 -80.8207 43 -80.4769 44 -80.8207 45 -81.7495 46 -79.8224 47 -81.7495 48 -79.8224 49 -42.3013 50 -39.6166 51 -42.3013 52 -39.6166 53 -42.0890 54 -40.1251 55 -42.0890 56 -40.1251 57 -42.4235 58 -39.7572 59 -42.4235 60 -39.7572 61 -42.4944 62 -39.7106 63 -42.4944 64 -39.7106 65 -41.1826 66 -39.6245 67 -41.1827 68 -39.6244 69 -40.2328 70 -41.1381 71 -40.2329 72 -41.1380 73 -43.3934 74 -44.1158 75 -43.3934 76 -44.1158 77 -43.8331 78 -43.7583 79 -43.8331 80 -43.7583 81 -43.5438 82 -44.9300 83 -43.5438 84 -44.9300 85 -43.4097 86 -43.7971 87 -43.4097 88 -43.7971 89 -45.5992 90 -43.2225 91 -45.5992 92 -43.2225 93 -45.4769 94 -43.0878 95 -45.4769 96 -43.0878 E-fermi : -1.8422 XC(G=0): -4.3129 alpha+bet : -3.1374 Fermi energy: -1.8422272933 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2932 2.00000 2 -28.2765 2.00000 3 -26.4263 2.00000 4 -26.4194 2.00000 5 -25.6142 2.00000 6 -25.5709 2.00000 7 -25.3629 2.00000 8 -25.3371 2.00000 9 -25.2233 2.00000 10 -25.0552 2.00000 11 -24.9294 2.00000 12 -24.9183 2.00000 13 -24.4857 2.00000 14 -24.4781 2.00000 15 -24.4337 2.00000 16 -24.4138 2.00000 17 -24.1457 2.00000 18 -24.1248 2.00000 19 -24.1091 2.00000 20 -24.0842 2.00000 21 -23.9523 2.00000 22 -23.8376 2.00000 23 -23.4511 2.00000 24 -23.4385 2.00000 25 -23.1184 2.00000 26 -23.1031 2.00000 27 -22.1888 2.00000 28 -22.1812 2.00000 29 -21.8319 2.00000 30 -21.8308 2.00000 31 -21.5883 2.00000 32 -21.5034 2.00000 33 -21.1973 2.00000 34 -21.1012 2.00000 35 -20.3443 2.00000 36 -20.3062 2.00000 37 -20.2881 2.00000 38 -20.2522 2.00000 39 -20.1097 2.00000 40 -20.0222 2.00000 41 -14.6220 2.00000 42 -14.2975 2.00000 43 -14.2789 2.00000 44 -14.1916 2.00000 45 -13.6381 2.00000 46 -13.4741 2.00000 47 -13.2897 2.00000 48 -13.2222 2.00000 49 -13.1340 2.00000 50 -12.8181 2.00000 51 -12.7594 2.00000 52 -12.6462 2.00000 53 -12.5424 2.00000 54 -12.5134 2.00000 55 -11.8731 2.00000 56 -11.6973 2.00000 57 -11.5801 2.00000 58 -11.4530 2.00000 59 -11.3720 2.00000 60 -11.3426 2.00000 61 -11.2833 2.00000 62 -11.2506 2.00000 63 -11.1625 2.00000 64 -10.9733 2.00000 65 -10.8362 2.00000 66 -10.8348 2.00000 67 -10.6085 2.00000 68 -10.5906 2.00000 69 -10.4747 2.00000 70 -10.3279 2.00000 71 -10.2050 2.00000 72 -10.0839 2.00000 73 -10.0142 2.00000 74 -9.9730 2.00000 75 -9.9252 2.00000 76 -9.8976 2.00000 77 -9.8957 2.00000 78 -9.7499 2.00000 79 -9.6230 2.00000 80 -9.5972 2.00000 81 -9.5775 2.00000 82 -9.4870 2.00000 83 -9.4331 2.00000 84 -9.3904 2.00000 85 -9.1446 2.00000 86 -8.6793 2.00000 87 -8.6509 2.00000 88 -8.5253 2.00000 89 -8.5096 2.00000 90 -8.3841 2.00000 91 -8.3355 2.00000 92 -8.2992 2.00000 93 -8.2344 2.00000 94 -8.1933 2.00000 95 -8.1522 2.00000 96 -8.1304 2.00000 97 -8.0335 2.00000 98 -8.0099 2.00000 99 -7.8892 2.00000 100 -7.8099 2.00000 101 -7.7802 2.00000 102 -7.7469 2.00000 103 -7.7071 2.00000 104 -7.7040 2.00000 105 -7.6428 2.00000 106 -7.6294 2.00000 107 -7.6193 2.00000 108 -7.5571 2.00000 109 -7.5520 2.00000 110 -7.5152 2.00000 111 -7.4998 2.00000 112 -7.4721 2.00000 113 -7.4595 2.00000 114 -7.2495 2.00000 115 -7.0955 2.00000 116 -6.9516 2.00000 117 -6.7902 2.00000 118 -6.7801 2.00000 119 -6.7042 2.00000 120 -6.6797 2.00000 121 -6.6288 2.00000 122 -6.6082 2.00000 123 -6.4942 2.00000 124 -6.4097 2.00000 125 -6.2774 2.00000 126 -6.0963 2.00000 127 -6.0187 2.00000 128 -5.9810 2.00000 129 -5.8958 2.00000 130 -5.8957 2.00000 131 -5.8654 2.00000 132 -5.7935 2.00000 133 -5.5114 2.00000 134 -5.4323 2.00000 135 -5.2362 2.00000 136 -5.2235 2.00000 137 -5.0005 2.00000 138 -4.9473 2.00000 139 -4.8698 2.00000 140 -4.7129 2.00000 141 -4.5632 2.00000 142 -4.4345 2.00000 143 -4.4027 2.00000 144 -4.3194 2.00000 145 -4.2243 2.00000 146 -4.1738 2.00000 147 -3.9375 2.00000 148 -3.9041 2.00000 149 -3.7743 2.00000 150 -3.7736 2.00000 151 -3.6776 2.00000 152 -3.6701 2.00000 153 -3.4395 2.00000 154 -3.3833 2.00000 155 -2.4817 2.00000 156 -2.3991 2.00000 157 -2.1984 2.00000 158 -2.1156 2.00000 159 -1.9192 1.97061 160 -1.8867 1.79188 161 -1.8376 0.89479 162 -0.6855 0.00000 163 -0.0404 0.00000 164 -0.0247 0.00000 165 0.6443 0.00000 166 0.9824 0.00000 167 1.4106 0.00000 168 1.5578 0.00000 169 1.7386 0.00000 170 1.7561 0.00000 171 2.0599 0.00000 172 2.1317 0.00000 173 2.4256 0.00000 174 2.4689 0.00000 175 2.6478 0.00000 176 2.7019 0.00000 177 2.7774 0.00000 178 2.8426 0.00000 179 2.9867 0.00000 180 3.0675 0.00000 181 3.0958 0.00000 182 3.1484 0.00000 183 3.1640 0.00000 184 3.3454 0.00000 185 3.3538 0.00000 186 3.4919 0.00000 187 3.5259 0.00000 188 3.6121 0.00000 189 3.6361 0.00000 190 3.7847 0.00000 191 3.8047 0.00000 192 4.0043 0.00000 193 4.0146 0.00000 194 4.1726 0.00000 195 4.2018 0.00000 196 4.2283 0.00000 197 4.2668 0.00000 198 4.3729 0.00000 199 4.5050 0.00000 200 4.5077 0.00000 201 4.6261 0.00000 202 4.7495 0.00000 203 4.9329 0.00000 204 4.9659 0.00000 205 4.9920 0.00000 206 5.0099 0.00000 207 5.1045 0.00000 208 5.1893 0.00000 209 5.3119 0.00000 210 5.3279 0.00000 211 5.3650 0.00000 212 5.4189 0.00000 213 5.4990 0.00000 214 5.5675 0.00000 215 5.5888 0.00000 216 5.6508 0.00000 217 5.6858 0.00000 218 5.7157 0.00000 219 5.7895 0.00000 220 5.8159 0.00000 221 5.8370 0.00000 222 5.8982 0.00000 223 5.9479 0.00000 224 6.0249 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2869 2.00000 2 -28.2785 2.00000 3 -26.4244 2.00000 4 -26.4210 2.00000 5 -25.6038 2.00000 6 -25.5822 2.00000 7 -25.3589 2.00000 8 -25.3463 2.00000 9 -25.1837 2.00000 10 -25.0953 2.00000 11 -24.9410 2.00000 12 -24.9338 2.00000 13 -24.5290 2.00000 14 -24.5232 2.00000 15 -24.4280 2.00000 16 -24.4181 2.00000 17 -24.1817 2.00000 18 -24.1765 2.00000 19 -24.0187 2.00000 20 -23.9952 2.00000 21 -23.9055 2.00000 22 -23.8354 2.00000 23 -23.4511 2.00000 24 -23.4447 2.00000 25 -23.1135 2.00000 26 -23.1056 2.00000 27 -22.1846 2.00000 28 -22.1804 2.00000 29 -21.8570 2.00000 30 -21.8546 2.00000 31 -21.5467 2.00000 32 -21.5033 2.00000 33 -21.1698 2.00000 34 -21.1246 2.00000 35 -20.3280 2.00000 36 -20.3060 2.00000 37 -20.2937 2.00000 38 -20.2789 2.00000 39 -20.0813 2.00000 40 -20.0378 2.00000 41 -14.5960 2.00000 42 -14.4123 2.00000 43 -14.2902 2.00000 44 -14.2831 2.00000 45 -13.6274 2.00000 46 -13.5343 2.00000 47 -13.2829 2.00000 48 -13.2331 2.00000 49 -12.9802 2.00000 50 -12.9653 2.00000 51 -12.8669 2.00000 52 -12.7460 2.00000 53 -12.5018 2.00000 54 -12.3596 2.00000 55 -11.8306 2.00000 56 -11.7836 2.00000 57 -11.4957 2.00000 58 -11.4595 2.00000 59 -11.2902 2.00000 60 -11.2699 2.00000 61 -11.1732 2.00000 62 -11.1635 2.00000 63 -11.0673 2.00000 64 -10.9478 2.00000 65 -10.8207 2.00000 66 -10.7294 2.00000 67 -10.7116 2.00000 68 -10.6139 2.00000 69 -10.5002 2.00000 70 -10.4017 2.00000 71 -10.1538 2.00000 72 -10.0536 2.00000 73 -9.9825 2.00000 74 -9.9707 2.00000 75 -9.9587 2.00000 76 -9.8866 2.00000 77 -9.7938 2.00000 78 -9.7741 2.00000 79 -9.7060 2.00000 80 -9.6491 2.00000 81 -9.5423 2.00000 82 -9.4495 2.00000 83 -9.4462 2.00000 84 -9.3525 2.00000 85 -9.1076 2.00000 86 -8.8175 2.00000 87 -8.6434 2.00000 88 -8.5445 2.00000 89 -8.5048 2.00000 90 -8.4062 2.00000 91 -8.3498 2.00000 92 -8.3198 2.00000 93 -8.2177 2.00000 94 -8.1887 2.00000 95 -8.0925 2.00000 96 -8.0748 2.00000 97 -7.9897 2.00000 98 -7.9772 2.00000 99 -7.9411 2.00000 100 -7.9033 2.00000 101 -7.8428 2.00000 102 -7.8218 2.00000 103 -7.7671 2.00000 104 -7.7254 2.00000 105 -7.6960 2.00000 106 -7.6132 2.00000 107 -7.5994 2.00000 108 -7.5542 2.00000 109 -7.5369 2.00000 110 -7.5208 2.00000 111 -7.4658 2.00000 112 -7.4562 2.00000 113 -7.4254 2.00000 114 -7.3622 2.00000 115 -7.0140 2.00000 116 -6.9782 2.00000 117 -6.7875 2.00000 118 -6.7729 2.00000 119 -6.6844 2.00000 120 -6.6587 2.00000 121 -6.6555 2.00000 122 -6.6297 2.00000 123 -6.3808 2.00000 124 -6.3806 2.00000 125 -6.2265 2.00000 126 -6.1384 2.00000 127 -6.1004 2.00000 128 -6.0547 2.00000 129 -5.9108 2.00000 130 -5.9023 2.00000 131 -5.8777 2.00000 132 -5.8733 2.00000 133 -5.5369 2.00000 134 -5.4768 2.00000 135 -5.2265 2.00000 136 -5.2099 2.00000 137 -4.9976 2.00000 138 -4.9758 2.00000 139 -4.8640 2.00000 140 -4.7915 2.00000 141 -4.5214 2.00000 142 -4.4684 2.00000 143 -4.3435 2.00000 144 -4.3004 2.00000 145 -4.2349 2.00000 146 -4.2306 2.00000 147 -3.9255 2.00000 148 -3.9216 2.00000 149 -3.7650 2.00000 150 -3.7556 2.00000 151 -3.6890 2.00000 152 -3.6890 2.00000 153 -3.4157 2.00000 154 -3.3861 2.00000 155 -2.4532 2.00000 156 -2.4129 2.00000 157 -2.1740 2.00000 158 -2.1335 2.00000 159 -1.9174 1.96643 160 -1.9011 1.90388 161 -1.4932 0.00000 162 -0.7412 0.00000 163 -0.1073 0.00000 164 0.2432 0.00000 165 0.4313 0.00000 166 0.8019 0.00000 167 1.1390 0.00000 168 1.4841 0.00000 169 1.5514 0.00000 170 1.9070 0.00000 171 2.1381 0.00000 172 2.3101 0.00000 173 2.3881 0.00000 174 2.5559 0.00000 175 2.6221 0.00000 176 2.7355 0.00000 177 2.8457 0.00000 178 2.8486 0.00000 179 3.0848 0.00000 180 3.1308 0.00000 181 3.2204 0.00000 182 3.2713 0.00000 183 3.3081 0.00000 184 3.3703 0.00000 185 3.3757 0.00000 186 3.4032 0.00000 187 3.5237 0.00000 188 3.6780 0.00000 189 3.7861 0.00000 190 3.8055 0.00000 191 3.8341 0.00000 192 3.9146 0.00000 193 4.0346 0.00000 194 4.1090 0.00000 195 4.1573 0.00000 196 4.3227 0.00000 197 4.4627 0.00000 198 4.4890 0.00000 199 4.5054 0.00000 200 4.5884 0.00000 201 4.6658 0.00000 202 4.6960 0.00000 203 4.7954 0.00000 204 4.8099 0.00000 205 4.8312 0.00000 206 5.0088 0.00000 207 5.0634 0.00000 208 5.1628 0.00000 209 5.1719 0.00000 210 5.2574 0.00000 211 5.3977 0.00000 212 5.4290 0.00000 213 5.4628 0.00000 214 5.5119 0.00000 215 5.5750 0.00000 216 5.6099 0.00000 217 5.6797 0.00000 218 5.7492 0.00000 219 5.8017 0.00000 220 5.8023 0.00000 221 5.9112 0.00000 222 5.9352 0.00000 223 5.9948 0.00000 224 6.0691 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2849 2.00000 2 -28.2849 2.00000 3 -26.4228 2.00000 4 -26.4228 2.00000 5 -25.5893 2.00000 6 -25.5893 2.00000 7 -25.3789 2.00000 8 -25.3789 2.00000 9 -25.0927 2.00000 10 -25.0927 2.00000 11 -24.9473 2.00000 12 -24.9473 2.00000 13 -24.4826 2.00000 14 -24.4826 2.00000 15 -24.4239 2.00000 16 -24.4238 2.00000 17 -24.1415 2.00000 18 -24.1415 2.00000 19 -24.0939 2.00000 20 -24.0939 2.00000 21 -23.8873 2.00000 22 -23.8873 2.00000 23 -23.4452 2.00000 24 -23.4452 2.00000 25 -23.1113 2.00000 26 -23.1113 2.00000 27 -22.1853 2.00000 28 -22.1853 2.00000 29 -21.8320 2.00000 30 -21.8319 2.00000 31 -21.5446 2.00000 32 -21.5445 2.00000 33 -21.1532 2.00000 34 -21.1531 2.00000 35 -20.3213 2.00000 36 -20.3212 2.00000 37 -20.2701 2.00000 38 -20.2700 2.00000 39 -20.0665 2.00000 40 -20.0665 2.00000 41 -14.4639 2.00000 42 -14.4639 2.00000 43 -14.2868 2.00000 44 -14.2868 2.00000 45 -13.4017 2.00000 46 -13.4017 2.00000 47 -13.3023 2.00000 48 -13.3023 2.00000 49 -13.0133 2.00000 50 -13.0133 2.00000 51 -12.7274 2.00000 52 -12.7274 2.00000 53 -12.5823 2.00000 54 -12.5823 2.00000 55 -11.6779 2.00000 56 -11.6779 2.00000 57 -11.5317 2.00000 58 -11.5317 2.00000 59 -11.3804 2.00000 60 -11.3804 2.00000 61 -11.2292 2.00000 62 -11.2292 2.00000 63 -11.0905 2.00000 64 -11.0905 2.00000 65 -10.7708 2.00000 66 -10.7708 2.00000 67 -10.6628 2.00000 68 -10.6628 2.00000 69 -10.5365 2.00000 70 -10.5365 2.00000 71 -10.1024 2.00000 72 -10.1024 2.00000 73 -10.0006 2.00000 74 -10.0006 2.00000 75 -9.8716 2.00000 76 -9.8716 2.00000 77 -9.6799 2.00000 78 -9.6799 2.00000 79 -9.6284 2.00000 80 -9.6284 2.00000 81 -9.5883 2.00000 82 -9.5883 2.00000 83 -9.4527 2.00000 84 -9.4527 2.00000 85 -8.9606 2.00000 86 -8.9606 2.00000 87 -8.5694 2.00000 88 -8.5694 2.00000 89 -8.4060 2.00000 90 -8.4060 2.00000 91 -8.3107 2.00000 92 -8.3107 2.00000 93 -8.2556 2.00000 94 -8.2556 2.00000 95 -8.1040 2.00000 96 -8.1039 2.00000 97 -8.0036 2.00000 98 -8.0036 2.00000 99 -7.8626 2.00000 100 -7.8626 2.00000 101 -7.7901 2.00000 102 -7.7901 2.00000 103 -7.6480 2.00000 104 -7.6480 2.00000 105 -7.6099 2.00000 106 -7.6099 2.00000 107 -7.5663 2.00000 108 -7.5663 2.00000 109 -7.5425 2.00000 110 -7.5425 2.00000 111 -7.5235 2.00000 112 -7.5235 2.00000 113 -7.3729 2.00000 114 -7.3729 2.00000 115 -7.0755 2.00000 116 -7.0755 2.00000 117 -6.8389 2.00000 118 -6.8389 2.00000 119 -6.6683 2.00000 120 -6.6683 2.00000 121 -6.6137 2.00000 122 -6.6137 2.00000 123 -6.4237 2.00000 124 -6.4237 2.00000 125 -6.1223 2.00000 126 -6.1222 2.00000 127 -6.0416 2.00000 128 -6.0416 2.00000 129 -5.9004 2.00000 130 -5.9004 2.00000 131 -5.8301 2.00000 132 -5.8301 2.00000 133 -5.4596 2.00000 134 -5.4596 2.00000 135 -5.2398 2.00000 136 -5.2398 2.00000 137 -4.9710 2.00000 138 -4.9710 2.00000 139 -4.7744 2.00000 140 -4.7744 2.00000 141 -4.4936 2.00000 142 -4.4936 2.00000 143 -4.3550 2.00000 144 -4.3550 2.00000 145 -4.2348 2.00000 146 -4.2348 2.00000 147 -3.9206 2.00000 148 -3.9206 2.00000 149 -3.7486 2.00000 150 -3.7485 2.00000 151 -3.7035 2.00000 152 -3.7035 2.00000 153 -3.4062 2.00000 154 -3.4061 2.00000 155 -2.4356 2.00000 156 -2.4356 2.00000 157 -2.1562 2.00000 158 -2.1562 2.00000 159 -1.9063 1.93002 160 -1.9063 1.92985 161 -1.4461 0.00000 162 -1.4461 0.00000 163 0.3339 0.00000 164 0.3339 0.00000 165 0.9969 0.00000 166 0.9969 0.00000 167 1.1569 0.00000 168 1.1569 0.00000 169 1.6068 0.00000 170 1.6068 0.00000 171 1.9183 0.00000 172 1.9183 0.00000 173 2.4135 0.00000 174 2.4136 0.00000 175 2.7921 0.00000 176 2.7921 0.00000 177 2.9073 0.00000 178 2.9073 0.00000 179 3.1331 0.00000 180 3.1331 0.00000 181 3.1860 0.00000 182 3.1860 0.00000 183 3.2596 0.00000 184 3.2596 0.00000 185 3.4242 0.00000 186 3.4242 0.00000 187 3.6235 0.00000 188 3.6235 0.00000 189 3.7318 0.00000 190 3.7319 0.00000 191 3.9433 0.00000 192 3.9434 0.00000 193 4.2286 0.00000 194 4.2286 0.00000 195 4.2560 0.00000 196 4.2561 0.00000 197 4.3469 0.00000 198 4.3469 0.00000 199 4.4527 0.00000 200 4.4527 0.00000 201 4.6843 0.00000 202 4.6845 0.00000 203 4.7956 0.00000 204 4.7956 0.00000 205 4.9359 0.00000 206 4.9359 0.00000 207 5.0284 0.00000 208 5.0285 0.00000 209 5.0780 0.00000 210 5.0781 0.00000 211 5.2959 0.00000 212 5.2960 0.00000 213 5.4716 0.00000 214 5.4717 0.00000 215 5.6227 0.00000 216 5.6228 0.00000 217 5.6849 0.00000 218 5.6849 0.00000 219 5.7252 0.00000 220 5.7252 0.00000 221 5.8567 0.00000 222 5.8567 0.00000 223 5.9104 0.00000 224 5.9104 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2836 2.00000 2 -28.2819 2.00000 3 -26.4232 2.00000 4 -26.4222 2.00000 5 -25.6002 2.00000 6 -25.5738 2.00000 7 -25.3840 2.00000 8 -25.3835 2.00000 9 -25.0933 2.00000 10 -25.0814 2.00000 11 -24.9898 2.00000 12 -24.9319 2.00000 13 -24.5377 2.00000 14 -24.5276 2.00000 15 -24.4234 2.00000 16 -24.4227 2.00000 17 -24.1822 2.00000 18 -24.1770 2.00000 19 -24.0247 2.00000 20 -23.9795 2.00000 21 -23.9026 2.00000 22 -23.8410 2.00000 23 -23.4484 2.00000 24 -23.4472 2.00000 25 -23.1164 2.00000 26 -23.1031 2.00000 27 -22.1837 2.00000 28 -22.1815 2.00000 29 -21.8638 2.00000 30 -21.8515 2.00000 31 -21.5390 2.00000 32 -21.5010 2.00000 33 -21.1817 2.00000 34 -21.1188 2.00000 35 -20.3289 2.00000 36 -20.3103 2.00000 37 -20.2868 2.00000 38 -20.2817 2.00000 39 -20.0805 2.00000 40 -20.0374 2.00000 41 -14.5491 2.00000 42 -14.4943 2.00000 43 -14.2930 2.00000 44 -14.2818 2.00000 45 -13.5582 2.00000 46 -13.3782 2.00000 47 -13.2998 2.00000 48 -13.2971 2.00000 49 -13.0755 2.00000 50 -13.0176 2.00000 51 -12.8453 2.00000 52 -12.7702 2.00000 53 -12.5400 2.00000 54 -12.3779 2.00000 55 -11.7080 2.00000 56 -11.6329 2.00000 57 -11.5279 2.00000 58 -11.5257 2.00000 59 -11.3818 2.00000 60 -11.2335 2.00000 61 -11.2297 2.00000 62 -11.1262 2.00000 63 -10.9995 2.00000 64 -10.9925 2.00000 65 -10.8180 2.00000 66 -10.7580 2.00000 67 -10.7223 2.00000 68 -10.6040 2.00000 69 -10.5336 2.00000 70 -10.4454 2.00000 71 -10.0852 2.00000 72 -10.0263 2.00000 73 -9.9876 2.00000 74 -9.9656 2.00000 75 -9.9359 2.00000 76 -9.9039 2.00000 77 -9.7951 2.00000 78 -9.7171 2.00000 79 -9.7034 2.00000 80 -9.5937 2.00000 81 -9.5847 2.00000 82 -9.5182 2.00000 83 -9.4392 2.00000 84 -9.3449 2.00000 85 -9.0352 2.00000 86 -9.0230 2.00000 87 -8.6617 2.00000 88 -8.5083 2.00000 89 -8.4726 2.00000 90 -8.4221 2.00000 91 -8.3930 2.00000 92 -8.3180 2.00000 93 -8.1930 2.00000 94 -8.1596 2.00000 95 -8.1346 2.00000 96 -8.0553 2.00000 97 -8.0091 2.00000 98 -7.9728 2.00000 99 -7.9402 2.00000 100 -7.9074 2.00000 101 -7.8203 2.00000 102 -7.7662 2.00000 103 -7.6971 2.00000 104 -7.6844 2.00000 105 -7.6453 2.00000 106 -7.6425 2.00000 107 -7.5672 2.00000 108 -7.5664 2.00000 109 -7.5295 2.00000 110 -7.5164 2.00000 111 -7.4700 2.00000 112 -7.4484 2.00000 113 -7.4138 2.00000 114 -7.3834 2.00000 115 -7.1198 2.00000 116 -7.0595 2.00000 117 -6.8675 2.00000 118 -6.7888 2.00000 119 -6.6754 2.00000 120 -6.6463 2.00000 121 -6.6363 2.00000 122 -6.5516 2.00000 123 -6.4391 2.00000 124 -6.2782 2.00000 125 -6.1959 2.00000 126 -6.1554 2.00000 127 -6.1357 2.00000 128 -6.0881 2.00000 129 -5.9250 2.00000 130 -5.8990 2.00000 131 -5.8733 2.00000 132 -5.8695 2.00000 133 -5.5577 2.00000 134 -5.4357 2.00000 135 -5.2143 2.00000 136 -5.2069 2.00000 137 -4.9829 2.00000 138 -4.9802 2.00000 139 -4.8327 2.00000 140 -4.8325 2.00000 141 -4.5138 2.00000 142 -4.4727 2.00000 143 -4.3630 2.00000 144 -4.3056 2.00000 145 -4.2345 2.00000 146 -4.2136 2.00000 147 -3.9329 2.00000 148 -3.9093 2.00000 149 -3.7843 2.00000 150 -3.7406 2.00000 151 -3.7158 2.00000 152 -3.6818 2.00000 153 -3.4032 2.00000 154 -3.3877 2.00000 155 -2.4677 2.00000 156 -2.4083 2.00000 157 -2.1739 2.00000 158 -2.1261 2.00000 159 -1.9092 1.94175 160 -1.9061 1.92936 161 -1.1806 0.00000 162 -1.1415 0.00000 163 -0.1737 0.00000 164 -0.0001 0.00000 165 0.7826 0.00000 166 0.9672 0.00000 167 1.2670 0.00000 168 1.6042 0.00000 169 1.7515 0.00000 170 1.8190 0.00000 171 1.9930 0.00000 172 2.0349 0.00000 173 2.4728 0.00000 174 2.5431 0.00000 175 2.5832 0.00000 176 2.7588 0.00000 177 2.8023 0.00000 178 2.8708 0.00000 179 2.9860 0.00000 180 3.0428 0.00000 181 3.1920 0.00000 182 3.2607 0.00000 183 3.2972 0.00000 184 3.3500 0.00000 185 3.3864 0.00000 186 3.4164 0.00000 187 3.5539 0.00000 188 3.6130 0.00000 189 3.6681 0.00000 190 3.7528 0.00000 191 3.8597 0.00000 192 3.8859 0.00000 193 4.0360 0.00000 194 4.1794 0.00000 195 4.2945 0.00000 196 4.3314 0.00000 197 4.4097 0.00000 198 4.4926 0.00000 199 4.5076 0.00000 200 4.5216 0.00000 201 4.7205 0.00000 202 4.8066 0.00000 203 4.8132 0.00000 204 4.9163 0.00000 205 4.9474 0.00000 206 5.0146 0.00000 207 5.0503 0.00000 208 5.0941 0.00000 209 5.2503 0.00000 210 5.2734 0.00000 211 5.3425 0.00000 212 5.4075 0.00000 213 5.4579 0.00000 214 5.4991 0.00000 215 5.5449 0.00000 216 5.5865 0.00000 217 5.6750 0.00000 218 5.6787 0.00000 219 5.7325 0.00000 220 5.7942 0.00000 221 5.7983 0.00000 222 5.9030 0.00000 223 5.9286 0.00000 224 5.9723 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.000 0.006 -0.004 9.683 30.959 -0.001 0.011 -0.008 -0.002 0.024 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.011 0.000 6.916 0.001 0.001 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.000 -0.002 10.349 0.001 -0.001 14.567 0.001 -0.001 0.006 0.024 0.001 10.350 0.002 0.001 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 -0.000 0.009 0.002 -0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.041 0.000 -0.042 0.025 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.015 0.017 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.000 -0.000 0.096 0.003 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.010 -0.042 0.001 0.003 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.025 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.010 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.21374 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78567.50839 78708.92931-85227.79862 -291.55434 557.10163 105.04360 Hartree 83368.74461 83617.75460-77658.03889 -111.61420 255.03857 81.33986 E(xc) -1469.94652 -1470.51413 -1472.77123 -1.00067 1.59019 0.16555 Local ************************158550.06855 358.00777 -735.49688 -187.21634 n-local -844.23656 -838.23902 -852.23856 -2.18564 2.36991 0.94749 augment 206.17777 211.59500 218.16487 2.85542 -5.10449 0.16790 Kinetic 6055.37988 6119.56918 6233.24227 44.74316 -75.53044 0.09073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70122 -6.75130 -5.78168 0.04875 0.15789 -0.03209 ------------------------------------------------------------------------------------- Total 2.65997 -2.87167 -2.41465 -0.69976 0.12638 0.50669 in kB 2.29609 -2.47884 -2.08433 -0.60403 0.10909 0.43738 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.409E+01 -.208E+01 0.148E+03 -.322E+01 0.214E+01 -.149E+03 -.895E+00 -.464E-01 0.143E+01 -.163E-04 -.126E-03 -.263E-04 0.409E+01 -.208E+01 0.148E+03 -.322E+01 0.214E+01 -.149E+03 -.895E+00 -.464E-01 0.143E+01 -.625E-04 0.170E-03 0.152E-04 0.339E+01 -.124E+01 -.281E+03 -.360E+01 0.747E+00 0.280E+03 0.233E+00 0.514E+00 0.125E+01 0.118E-03 -.275E-04 0.209E-02 0.339E+01 -.124E+01 -.281E+03 -.360E+01 0.747E+00 0.280E+03 0.233E+00 0.514E+00 0.125E+01 0.118E-03 -.214E-04 0.209E-02 -.325E+01 -.128E+02 -.285E+03 0.266E+01 0.144E+02 0.280E+03 0.611E+00 -.162E+01 0.535E+01 -.413E-03 0.668E-04 0.486E-02 0.338E+01 0.670E+01 0.992E+03 -.502E+01 -.911E+01 -.998E+03 0.163E+01 0.235E+01 0.624E+01 -.320E-03 0.219E-02 0.184E-02 -.325E+01 -.128E+02 -.285E+03 0.266E+01 0.144E+02 0.280E+03 0.611E+00 -.162E+01 0.535E+01 -.402E-03 0.122E-03 0.491E-02 0.338E+01 0.670E+01 0.992E+03 -.502E+01 -.911E+01 -.998E+03 0.163E+01 0.235E+01 0.624E+01 -.183E-03 0.238E-02 0.881E-03 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.192E+03 -.358E+02 0.213E+02 0.823E+01 0.573E-03 0.875E-03 0.321E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.196E+03 -.111E+04 0.316E+02 -.298E+02 0.142E+02 -.180E-02 0.856E-03 -.482E-03 -.188E+03 0.109E+03 -.200E+03 0.224E+03 -.130E+03 0.192E+03 -.358E+02 0.213E+02 0.823E+01 0.585E-03 0.860E-03 0.313E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.196E+03 -.111E+04 0.316E+02 -.298E+02 0.142E+02 -.280E-02 0.179E-02 -.505E-03 -.339E+02 -.104E+03 -.824E+03 0.377E+02 0.117E+03 0.856E+03 -.383E+01 -.132E+02 -.319E+02 0.385E-04 0.490E-03 0.454E-02 -.126E+01 0.219E+03 0.127E+04 0.125E+01 -.258E+03 -.131E+04 0.412E-01 0.388E+02 0.373E+02 0.752E-03 -.528E-02 -.267E-02 -.339E+02 -.104E+03 -.824E+03 0.377E+02 0.117E+03 0.856E+03 -.383E+01 -.132E+02 -.319E+02 0.429E-04 0.520E-03 0.455E-02 -.126E+01 0.219E+03 0.127E+04 0.125E+01 -.258E+03 -.131E+04 0.412E-01 0.388E+02 0.373E+02 0.422E-03 -.205E-02 -.119E-02 0.541E+01 -.187E+03 0.846E+02 -.725E+01 0.223E+03 -.119E+03 0.184E+01 -.363E+02 0.347E+02 0.606E-03 -.314E-03 0.168E-02 0.573E+02 0.113E+03 0.501E+03 -.634E+02 -.127E+03 -.471E+03 0.608E+01 0.142E+02 -.298E+02 -.567E-03 -.128E-02 0.297E-02 0.541E+01 -.187E+03 0.846E+02 -.725E+01 0.223E+03 -.119E+03 0.184E+01 -.363E+02 0.347E+02 0.637E-03 -.157E-03 0.170E-02 0.573E+02 0.113E+03 0.501E+03 -.634E+02 -.127E+03 -.471E+03 0.608E+01 0.142E+02 -.298E+02 -.139E-03 -.177E-03 0.190E-02 0.176E+03 0.144E+03 -.257E+03 -.209E+03 -.170E+03 0.253E+03 0.326E+02 0.269E+02 0.446E+01 0.232E-03 0.356E-03 0.444E-02 -.247E+03 -.907E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.645E+01 0.283E-02 0.130E-02 0.744E-03 0.176E+03 0.144E+03 -.257E+03 -.209E+03 -.170E+03 0.253E+03 0.326E+02 0.269E+02 0.446E+01 0.252E-03 0.366E-03 0.452E-02 -.247E+03 -.907E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.645E+01 0.162E-02 0.650E-03 0.555E-03 -.219E+02 -.238E+02 0.234E+03 0.136E+02 0.251E+02 -.273E+03 0.833E+01 -.139E+01 0.391E+02 -.301E-02 0.199E-02 0.281E-02 0.263E+02 0.376E+02 0.575E+03 -.201E+02 -.479E+02 -.548E+03 -.626E+01 0.104E+02 -.270E+02 -.417E-03 -.214E-02 0.171E-02 -.219E+02 -.238E+02 0.234E+03 0.136E+02 0.251E+02 -.273E+03 0.833E+01 -.139E+01 0.391E+02 -.285E-02 0.230E-02 0.261E-02 0.263E+02 0.376E+02 0.575E+03 -.201E+02 -.479E+02 -.548E+03 -.626E+01 0.104E+02 -.270E+02 -.117E-02 -.932E-03 0.203E-02 -.303E+02 0.331E+02 0.631E+02 0.681E+02 -.493E+02 -.491E+02 -.378E+02 0.163E+02 -.141E+02 -.276E-02 0.128E-02 -.135E-02 0.523E+02 -.600E+02 0.788E+03 -.785E+02 0.718E+02 -.781E+03 0.262E+02 -.118E+02 -.656E+01 0.342E-04 0.374E-03 0.236E-02 -.303E+02 0.331E+02 0.631E+02 0.681E+02 -.493E+02 -.491E+02 -.378E+02 0.163E+02 -.141E+02 -.257E-02 0.909E-03 -.126E-02 0.523E+02 -.600E+02 0.788E+03 -.785E+02 0.718E+02 -.781E+03 0.262E+02 -.118E+02 -.656E+01 -.604E-03 -.129E-02 0.224E-02 0.453E+02 -.220E+02 0.196E+03 -.659E+02 0.385E+02 -.168E+03 0.205E+02 -.165E+02 -.271E+02 0.210E-02 -.149E-02 0.144E-02 -.503E+02 -.699E+01 0.497E+03 0.352E+02 -.864E+01 -.472E+03 0.152E+02 0.156E+02 -.243E+02 0.208E-03 0.118E-03 0.589E-03 0.453E+02 -.220E+02 0.196E+03 -.659E+02 0.385E+02 -.168E+03 0.205E+02 -.165E+02 -.271E+02 0.232E-02 -.115E-02 0.232E-02 -.503E+02 -.699E+01 0.497E+03 0.352E+02 -.864E+01 -.472E+03 0.152E+02 0.156E+02 -.243E+02 -.282E-03 0.248E-03 0.146E-04 0.403E+01 -.321E+01 -.748E+03 -.208E+02 0.518E+01 0.775E+03 0.168E+02 -.197E+01 -.276E+02 0.173E-02 -.550E-03 0.716E-02 0.115E+02 0.467E+01 -.108E+04 -.277E+02 0.156E+02 0.110E+04 0.162E+02 -.203E+02 -.270E+02 0.142E-02 0.437E-03 0.938E-02 0.403E+01 -.321E+01 -.748E+03 -.208E+02 0.518E+01 0.775E+03 0.168E+02 -.197E+01 -.276E+02 0.174E-02 -.531E-03 0.715E-02 0.115E+02 0.467E+01 -.108E+04 -.277E+02 0.156E+02 0.110E+04 0.162E+02 -.203E+02 -.270E+02 0.142E-02 0.444E-03 0.940E-02 0.960E+01 0.264E+01 -.809E+03 0.469E+01 0.210E-02 0.837E+03 -.144E+02 -.265E+01 -.280E+02 0.237E-02 0.211E-02 0.596E-02 -.311E+02 0.121E+02 -.105E+04 0.673E+02 -.318E+01 0.106E+04 -.362E+02 -.890E+01 -.496E+01 -.555E-03 -.108E-02 0.452E-02 0.960E+01 0.264E+01 -.809E+03 0.469E+01 0.210E-02 0.837E+03 -.144E+02 -.265E+01 -.280E+02 0.237E-02 0.209E-02 0.598E-02 -.311E+02 0.121E+02 -.105E+04 0.673E+02 -.318E+01 0.106E+04 -.362E+02 -.890E+01 -.496E+01 -.555E-03 -.109E-02 0.451E-02 -.115E+02 -.425E+02 -.109E+04 0.248E+02 0.546E+02 0.105E+04 -.134E+02 -.122E+02 0.378E+02 0.248E-03 -.215E-02 0.531E-02 0.616E+01 0.388E+00 -.431E+03 -.564E+01 0.825E+01 0.459E+03 -.495E+00 -.868E+01 -.275E+02 0.745E-04 0.233E-03 0.341E-02 -.115E+02 -.425E+02 -.109E+04 0.248E+02 0.546E+02 0.105E+04 -.134E+02 -.122E+02 0.378E+02 0.247E-03 -.215E-02 0.531E-02 0.616E+01 0.388E+00 -.431E+03 -.564E+01 0.825E+01 0.459E+03 -.495E+00 -.868E+01 -.275E+02 0.820E-04 0.193E-03 0.337E-02 0.116E+02 -.460E+02 -.285E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.555E+01 -.570E+01 0.920E-04 -.543E-04 0.226E-05 0.246E+01 0.176E+02 0.173E+03 -.552E+00 -.207E+02 -.178E+03 -.192E+01 0.309E+01 0.502E+01 0.135E-03 -.275E-03 -.125E-03 0.116E+02 -.460E+02 -.285E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.555E+01 -.570E+01 0.103E-03 -.323E-04 -.280E-04 0.246E+01 0.176E+02 0.173E+03 -.552E+00 -.207E+02 -.178E+03 -.192E+01 0.309E+01 0.502E+01 -.929E-04 -.430E-05 -.498E-05 -.450E+02 0.342E+02 -.167E+01 0.505E+02 -.392E+02 0.510E+01 -.542E+01 0.510E+01 -.340E+01 0.166E-04 0.273E-04 0.226E-03 0.364E+02 -.210E+02 0.126E+03 -.412E+02 0.258E+02 -.128E+03 0.476E+01 -.485E+01 0.183E+01 0.740E-05 -.174E-03 0.271E-03 -.450E+02 0.342E+02 -.167E+01 0.505E+02 -.392E+02 0.510E+01 -.542E+01 0.510E+01 -.340E+01 0.387E-04 0.792E-04 0.208E-03 0.364E+02 -.210E+02 0.126E+03 -.412E+02 0.258E+02 -.128E+03 0.476E+01 -.485E+01 0.183E+01 -.928E-04 0.116E-03 0.174E-03 0.576E+02 0.395E+02 0.584E+02 -.638E+02 -.437E+02 -.619E+02 0.617E+01 0.426E+01 0.357E+01 0.889E-04 0.264E-03 0.642E-04 -.375E+02 -.216E+02 0.117E+03 0.438E+02 0.250E+02 -.117E+03 -.638E+01 -.351E+01 -.663E+00 -.208E-03 0.202E-04 0.749E-04 0.576E+02 0.395E+02 0.584E+02 -.638E+02 -.437E+02 -.619E+02 0.617E+01 0.426E+01 0.357E+01 0.117E-03 0.190E-03 0.719E-04 -.375E+02 -.216E+02 0.117E+03 0.438E+02 0.250E+02 -.117E+03 -.638E+01 -.351E+01 -.663E+00 -.383E-03 -.246E-03 0.169E-03 0.300E+02 -.641E+02 0.235E+01 -.328E+02 0.719E+02 -.117E+01 0.277E+01 -.774E+01 -.116E+01 -.929E-04 -.942E-04 0.881E-05 -.126E+02 0.277E+02 0.191E+03 0.135E+02 -.337E+02 -.195E+03 -.907E+00 0.603E+01 0.434E+01 0.164E-04 0.385E-03 0.129E-03 0.300E+02 -.641E+02 0.235E+01 -.328E+02 0.719E+02 -.117E+01 0.277E+01 -.774E+01 -.116E+01 -.726E-04 -.132E-03 0.534E-04 -.126E+02 0.277E+02 0.191E+03 0.135E+02 -.337E+02 -.195E+03 -.907E+00 0.603E+01 0.434E+01 -.140E-03 -.482E-04 0.968E-04 -.674E+02 -.427E+01 0.604E+02 0.751E+02 0.381E+01 -.622E+02 -.767E+01 0.431E+00 0.177E+01 0.116E-03 -.190E-03 0.337E-04 -.256E+01 -.310E+01 0.157E+03 -.267E+00 0.362E+01 -.161E+03 0.284E+01 -.515E+00 0.454E+01 0.168E-03 -.114E-04 0.150E-03 -.674E+02 -.427E+01 0.604E+02 0.751E+02 0.381E+01 -.622E+02 -.767E+01 0.431E+00 0.177E+01 0.142E-03 -.126E-03 0.186E-03 -.256E+01 -.310E+01 0.157E+03 -.267E+00 0.362E+01 -.161E+03 0.284E+01 -.515E+00 0.454E+01 -.423E-04 0.390E-05 -.511E-04 0.306E+02 0.357E+02 0.833E+02 -.330E+02 -.403E+02 -.873E+02 0.250E+01 0.459E+01 0.404E+01 0.363E-04 -.137E-03 0.192E-04 -.608E+02 -.396E+02 0.106E+03 0.675E+02 0.439E+02 -.107E+03 -.676E+01 -.427E+01 0.117E+01 0.117E-03 0.121E-03 0.328E-04 0.306E+02 0.357E+02 0.833E+02 -.330E+02 -.403E+02 -.873E+02 0.250E+01 0.459E+01 0.404E+01 0.324E-04 -.109E-03 0.250E-03 -.608E+02 -.396E+02 0.106E+03 0.675E+02 0.439E+02 -.107E+03 -.676E+01 -.427E+01 0.117E+01 0.102E-03 0.850E-04 -.442E-04 0.507E+01 -.162E+02 -.431E+02 -.639E+01 0.202E+02 0.376E+02 0.134E+01 -.389E+01 0.544E+01 0.108E-03 -.453E-04 0.107E-02 0.162E+02 0.681E+02 -.157E+03 -.169E+02 -.757E+02 0.155E+03 0.811E+00 0.760E+01 0.167E+01 0.120E-03 -.381E-04 0.112E-02 0.507E+01 -.162E+02 -.431E+02 -.639E+01 0.202E+02 0.376E+02 0.134E+01 -.389E+01 0.544E+01 0.109E-03 -.414E-04 0.106E-02 0.162E+02 0.681E+02 -.157E+03 -.169E+02 -.757E+02 0.155E+03 0.811E+00 0.760E+01 0.167E+01 0.120E-03 -.382E-04 0.112E-02 -.493E+02 0.149E+02 -.983E+02 0.554E+02 -.188E+02 0.966E+02 -.603E+01 0.390E+01 0.161E+01 -.981E-05 -.414E-05 0.108E-02 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.134E+03 -.576E+01 -.195E+01 0.382E+01 0.962E-04 -.726E-04 0.118E-02 -.493E+02 0.149E+02 -.983E+02 0.554E+02 -.188E+02 0.966E+02 -.603E+01 0.390E+01 0.161E+01 -.872E-05 0.666E-06 0.108E-02 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.134E+03 -.576E+01 -.195E+01 0.382E+01 0.968E-04 -.707E-04 0.119E-02 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.561E+01 0.400E+01 0.153E+01 -.110E-03 0.169E-04 0.928E-03 0.698E+02 -.250E+02 -.218E+03 -.770E+02 0.275E+02 0.222E+03 0.710E+01 -.251E+01 -.365E+01 -.253E-04 -.196E-03 0.637E-03 0.432E+02 0.198E+02 -.111E+03 -.489E+02 -.238E+02 0.110E+03 0.561E+01 0.400E+01 0.153E+01 -.109E-03 0.127E-04 0.930E-03 0.698E+02 -.250E+02 -.218E+03 -.770E+02 0.275E+02 0.222E+03 0.710E+01 -.251E+01 -.365E+01 -.252E-04 -.197E-03 0.636E-03 -.353E+01 -.174E+02 -.513E+02 0.463E+01 0.215E+02 0.458E+02 -.114E+01 -.402E+01 0.545E+01 -.180E-04 0.471E-04 0.109E-02 0.651E+01 0.469E+02 -.128E+03 -.828E+01 -.527E+02 0.125E+03 0.175E+01 0.579E+01 0.399E+01 -.262E-04 0.101E-03 0.107E-02 -.353E+01 -.174E+02 -.513E+02 0.463E+01 0.215E+02 0.458E+02 -.114E+01 -.402E+01 0.545E+01 -.168E-04 0.431E-04 0.110E-02 0.651E+01 0.469E+02 -.128E+03 -.828E+01 -.527E+02 0.125E+03 0.175E+01 0.579E+01 0.399E+01 -.258E-04 0.101E-03 0.107E-02 0.688E+02 -.326E+02 -.223E+03 -.756E+02 0.357E+02 0.227E+03 0.677E+01 -.307E+01 -.386E+01 0.157E-03 -.408E-04 0.317E-03 0.389E+02 0.214E+01 -.337E+01 -.454E+02 -.272E+01 -.131E+01 0.653E+01 0.545E+00 0.465E+01 0.215E-03 -.240E-04 0.685E-03 0.688E+02 -.326E+02 -.223E+03 -.756E+02 0.357E+02 0.227E+03 0.677E+01 -.307E+01 -.386E+01 0.157E-03 -.411E-04 0.317E-03 0.389E+02 0.214E+01 -.337E+01 -.454E+02 -.272E+01 -.131E+01 0.653E+01 0.545E+00 0.465E+01 0.219E-03 -.322E-04 0.672E-03 -.445E+02 0.437E+02 -.238E+03 0.489E+02 -.485E+02 0.243E+03 -.440E+01 0.485E+01 -.520E+01 -.936E-04 0.163E-03 0.115E-04 -.323E+02 0.208E+02 -.114E+02 0.385E+02 -.233E+02 0.764E+01 -.625E+01 0.250E+01 0.379E+01 -.110E-03 -.542E-04 0.657E-03 -.445E+02 0.437E+02 -.238E+03 0.489E+02 -.485E+02 0.243E+03 -.440E+01 0.485E+01 -.520E+01 -.934E-04 0.163E-03 0.115E-04 -.323E+02 0.208E+02 -.114E+02 0.385E+02 -.233E+02 0.764E+01 -.625E+01 0.250E+01 0.379E+01 -.109E-03 -.479E-04 0.671E-03 ----------------------------------------------------------------------------------------------- 0.164E+02 0.522E+02 0.889E+02 -.504E-12 0.131E-12 -.166E-11 -.164E+02 -.522E+02 -.891E+02 0.453E-02 0.109E-02 0.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10870 -0.11029 15.10836 0.000740 0.021394 0.011904 3.49654 4.84001 15.10836 0.000740 0.021394 0.011904 6.87607 9.09714 21.21137 0.020799 0.005954 -0.024429 3.27084 4.14684 21.21137 0.020799 0.005954 -0.024429 3.12971 8.12555 18.87683 0.030251 -0.041477 0.002049 3.86497 1.65232 12.58171 -0.014054 -0.064215 0.022044 6.73495 3.17526 18.87683 0.030251 -0.041477 0.002049 0.25973 6.60262 12.58171 -0.014054 -0.064215 0.022044 0.77232 2.37237 18.71560 0.023005 -0.027652 -0.030526 6.42409 7.62785 12.38681 -0.002168 0.032145 -0.005308 4.37755 7.32267 18.71560 0.023005 -0.027652 -0.030526 2.81885 2.67756 12.38681 -0.002168 0.032145 -0.005308 3.19283 8.78064 20.28102 -0.015977 0.023527 0.036657 3.86313 0.59574 11.60108 0.020238 0.007358 -0.021203 6.79806 3.83034 20.28102 -0.015977 0.023527 0.036657 0.25789 5.54604 11.60108 0.020238 0.007358 -0.021203 3.01919 9.16709 17.88247 0.007956 0.014231 -0.021560 3.62383 1.01635 13.99923 0.021570 0.023509 0.039316 6.62443 4.21680 17.88247 0.007956 0.014231 -0.021560 0.01859 5.96664 13.99923 0.021570 0.023509 0.039316 1.97019 7.18645 18.89790 0.017459 0.054281 -0.055904 5.21241 2.33736 12.69526 -0.037046 0.003030 -0.025627 5.57542 2.23616 18.89790 0.017459 0.054281 -0.055904 1.60718 7.28766 12.69526 -0.037046 0.003030 -0.025627 1.32288 0.78230 16.36988 0.004623 -0.012514 0.018522 5.38179 8.91865 14.33061 -0.020360 0.054114 -0.022681 4.92811 5.73260 16.36988 0.004623 -0.012514 0.018522 1.77655 3.96835 14.33061 -0.020360 0.054114 -0.022681 2.13153 4.94621 16.87618 -0.019359 -0.008482 -0.001727 4.84752 4.77877 13.66791 -0.001032 0.014545 0.025234 5.73677 -0.00409 16.87618 -0.019359 -0.008482 -0.001727 1.24229 9.72907 13.66791 -0.001032 0.014545 0.025234 0.55149 7.83163 15.79846 -0.052946 0.005711 0.051534 6.62442 1.92887 14.74211 0.007653 -0.001147 0.015892 4.15672 2.88134 15.79846 -0.052946 0.005711 0.051534 3.01919 6.87917 14.74211 0.007653 -0.001147 0.015892 1.14104 0.60408 20.59257 0.012771 -0.016135 -0.020398 1.27671 7.92743 21.91370 -0.010886 -0.029069 0.028823 4.74627 5.55438 20.59257 0.012771 -0.016135 -0.020398 4.88194 2.97714 21.91370 -0.010886 -0.029069 0.028823 1.67549 5.39568 20.77869 -0.040433 -0.011885 -0.005883 1.96449 2.72607 22.07671 0.026502 -0.003804 0.014221 5.28073 0.44539 20.77869 -0.040433 -0.011885 -0.005883 5.56972 7.67637 22.07671 0.026502 -0.003804 0.014221 3.41830 5.11697 23.12438 -0.018331 -0.039422 0.029957 3.20219 3.21909 19.45093 0.024482 -0.021423 -0.030790 7.02353 0.16667 23.12438 -0.018331 -0.039422 0.029957 6.80743 8.16938 19.45093 0.024482 -0.021423 -0.030790 1.06507 1.42348 17.05844 -0.029766 -0.015200 -0.002712 5.70723 8.41158 13.49352 -0.009013 -0.030302 -0.007744 4.67031 6.37378 17.05844 -0.029766 -0.015200 -0.002712 2.10200 3.46129 13.49352 -0.009013 -0.030302 -0.007744 1.96581 0.18183 16.79953 -0.010788 0.012208 0.002166 4.70679 9.61839 14.05663 0.023736 -0.040130 0.009773 5.57104 5.13213 16.79953 -0.010788 0.012208 0.002166 1.10156 4.66810 14.05663 0.023736 -0.040130 0.009773 1.39006 4.46470 16.45749 0.000587 -0.016970 -0.015231 5.72780 5.24481 13.75561 -0.022453 -0.024396 0.018617 4.99529 9.41499 16.45749 0.000587 -0.016970 -0.015231 2.12256 0.29452 13.75561 -0.022453 -0.024396 0.018617 1.78703 5.85188 17.00226 -0.021528 0.030242 -0.025351 4.98396 3.96915 13.10158 0.016622 0.016799 -0.004670 5.39226 0.90158 17.00226 -0.021528 0.030242 -0.025351 1.37873 8.91944 13.10158 0.016622 0.016799 -0.004670 1.51138 7.77454 15.57079 0.024198 -0.006008 -0.040853 6.06940 2.04528 13.85603 0.003277 -0.010865 -0.007774 5.11662 2.82424 15.57079 0.024198 -0.006008 -0.040853 2.46416 6.99557 13.85603 0.003277 -0.010865 -0.007774 0.18608 7.12198 15.15799 0.006321 -0.016453 0.002437 0.23406 2.44989 14.59152 -0.002164 -0.001798 -0.010435 3.79131 2.17169 15.15799 0.006321 -0.016453 0.002437 3.83929 7.40019 14.59152 -0.002164 -0.001798 -0.010435 0.94916 1.18000 19.77925 0.008835 0.058635 -0.021781 1.18085 6.96782 21.69012 0.005043 0.011345 0.002254 4.55439 6.13030 19.77925 0.008835 0.058635 -0.021781 4.78608 2.01753 21.69012 0.005043 0.011345 0.002254 1.95742 0.07329 20.36243 0.041035 0.001076 -0.030407 2.07852 8.18833 21.36617 0.017202 0.013328 0.013330 5.56266 5.02358 20.36243 0.041035 0.001076 -0.030407 5.68375 3.23804 21.36617 0.017202 0.013328 0.013330 0.87566 4.82769 20.54480 -0.013290 -0.018422 -0.003764 1.13354 3.01165 22.49160 -0.001141 0.008904 -0.013605 4.48090 -0.12261 20.54480 -0.013290 -0.018422 -0.003764 4.73878 7.96195 22.49160 -0.001141 0.008904 -0.013605 1.83596 5.98888 19.97135 -0.018638 0.030472 0.040968 1.70145 1.92927 21.52378 -0.003676 -0.009000 0.029343 5.44119 1.03858 19.97135 -0.018638 0.030472 0.040968 5.30669 6.87957 21.52378 -0.003676 -0.009000 0.029343 2.63536 5.45482 23.59353 -0.003817 0.018320 0.015245 2.40672 3.14747 18.87501 0.007240 -0.018866 -0.002147 6.24059 0.50453 23.59353 -0.003817 0.018320 0.015245 6.01196 8.09776 18.87501 0.007240 -0.018866 -0.002147 0.30340 -0.39548 23.75256 -0.009466 -0.003100 -0.000017 0.39496 7.84744 18.95871 0.006187 0.027608 0.022243 3.90863 4.55481 23.75256 -0.009466 -0.003100 -0.000017 4.00019 2.89714 18.95871 0.006187 0.027608 0.022243 ----------------------------------------------------------------------------------- total drift: -0.005368 -0.000142 -0.001562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5477359273 eV energy without entropy= -504.5319471447 energy(sigma->0) = -504.53984154 d Force = 0.3330025E-02[ 0.181E-02, 0.485E-02] d Energy = 0.3323026E-02 0.700E-05 d Force =-0.7255227E+01[-0.724E+01,-0.728E+01] d Ewald =-0.7255232E+01 0.527E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003323 1 .order -0.003330 -0.004854 -0.001806 (g-gl).g = 0.129E-01 g.g = 0.124E-01 gl.gl = 0.151E-01 g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho =-0.118E-03 gamma = 0.85034 trial = 0.39576 opt step = 0.63028 (harmonic = 0.63028) maximal distance =0.00799473 next E = -504.548278 (d E = -0.00387) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1319914E-03 (-0.5820788E-01) number of electron 320.0000000 magnetization augmentation part 24.2835483 magnetization free energy = -0.499334132237E+03 energy without entropy= -0.499318002489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1158939E-02 (-0.1162290E-02) number of electron 320.0000000 magnetization augmentation part 24.2898364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.499335291176E+03 energy without entropy= -0.499320934205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.7313632E-03 (-0.6368123E-04) number of electron 320.0000000 magnetization augmentation part 24.2687784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6501 1.0895 0.2107 free energy = -0.499336022539E+03 energy without entropy= -0.499316602679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8920236E-03 (-0.3867142E-04) number of electron 320.0000000 magnetization augmentation part 24.2869693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 1.9829 0.9986 0.1869 free energy = -0.499335130516E+03 energy without entropy= -0.499319849014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9457239E-05 (-0.1839477E-04) number of electron 320.0000000 magnetization augmentation part 24.2848980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 2.1419 0.9400 0.9400 0.1865 free energy = -0.499335121059E+03 energy without entropy= -0.499319229878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6083144E-05 (-0.1034647E-04) number of electron 320.0000000 magnetization augmentation part 24.2852678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 2.1753 0.9986 0.9986 0.1862 0.2776 free energy = -0.499335127142E+03 energy without entropy= -0.499319335655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4674836E-05 (-0.9162015E-05) number of electron 320.0000000 magnetization augmentation part 24.2852678 magnetization free energy = -0.499335122467E+03 energy without entropy= -0.499319350054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5531 2 -41.5531 3 -44.5082 4 -44.5082 5 -99.8471 6 -96.0150 7 -99.8471 8 -96.0145 9 -79.5791 10 -75.7186 11 -79.5791 12 -75.7195 13 -79.8461 14 -75.3116 15 -79.8461 16 -75.3103 17 -79.1916 18 -76.1455 19 -79.1916 20 -76.1454 21 -79.5607 22 -75.9712 23 -79.5607 24 -75.9704 25 -78.3583 26 -77.0625 27 -78.3583 28 -77.0626 29 -78.7078 30 -76.5034 31 -78.7078 32 -76.5033 33 -77.4835 34 -77.3838 35 -77.4835 36 -77.3837 37 -80.5638 38 -80.5777 39 -80.5638 40 -80.5777 41 -80.4735 42 -80.8209 43 -80.4735 44 -80.8209 45 -81.7492 46 -79.8176 47 -81.7492 48 -79.8176 49 -42.3048 50 -39.6165 51 -42.3048 52 -39.6166 53 -42.0828 54 -40.1143 55 -42.0828 56 -40.1142 57 -42.4221 58 -39.7537 59 -42.4221 60 -39.7538 61 -42.4818 62 -39.7055 63 -42.4818 64 -39.7054 65 -41.1917 66 -39.6263 67 -41.1918 68 -39.6261 69 -40.2343 70 -41.1358 71 -40.2343 72 -41.1357 73 -43.3892 74 -44.1190 75 -43.3892 76 -44.1190 77 -43.8299 78 -43.7638 79 -43.8299 80 -43.7638 81 -43.5409 82 -44.9341 83 -43.5409 84 -44.9341 85 -43.4008 86 -43.8056 87 -43.4008 88 -43.8056 89 -45.6068 90 -43.2138 91 -45.6068 92 -43.2138 93 -45.4679 94 -43.0813 95 -45.4679 96 -43.0813 E-fermi : -1.8424 XC(G=0): -4.3108 alpha+bet : -3.1374 Fermi energy: -1.8424483654 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2912 2.00000 2 -28.2745 2.00000 3 -26.4250 2.00000 4 -26.4181 2.00000 5 -25.6168 2.00000 6 -25.5742 2.00000 7 -25.3645 2.00000 8 -25.3389 2.00000 9 -25.2202 2.00000 10 -25.0525 2.00000 11 -24.9273 2.00000 12 -24.9163 2.00000 13 -24.4803 2.00000 14 -24.4730 2.00000 15 -24.4342 2.00000 16 -24.4144 2.00000 17 -24.1451 2.00000 18 -24.1209 2.00000 19 -24.0985 2.00000 20 -24.0728 2.00000 21 -23.9592 2.00000 22 -23.8424 2.00000 23 -23.4464 2.00000 24 -23.4336 2.00000 25 -23.1157 2.00000 26 -23.1001 2.00000 27 -22.1914 2.00000 28 -22.1842 2.00000 29 -21.8321 2.00000 30 -21.8312 2.00000 31 -21.5842 2.00000 32 -21.4987 2.00000 33 -21.1935 2.00000 34 -21.0969 2.00000 35 -20.3464 2.00000 36 -20.3009 2.00000 37 -20.2902 2.00000 38 -20.2568 2.00000 39 -20.1077 2.00000 40 -20.0238 2.00000 41 -14.6203 2.00000 42 -14.2987 2.00000 43 -14.2801 2.00000 44 -14.1898 2.00000 45 -13.6359 2.00000 46 -13.4728 2.00000 47 -13.2917 2.00000 48 -13.2234 2.00000 49 -13.1296 2.00000 50 -12.8170 2.00000 51 -12.7556 2.00000 52 -12.6394 2.00000 53 -12.5367 2.00000 54 -12.5098 2.00000 55 -11.8737 2.00000 56 -11.6959 2.00000 57 -11.5784 2.00000 58 -11.4508 2.00000 59 -11.3704 2.00000 60 -11.3422 2.00000 61 -11.2829 2.00000 62 -11.2443 2.00000 63 -11.1566 2.00000 64 -10.9710 2.00000 65 -10.8341 2.00000 66 -10.8338 2.00000 67 -10.6104 2.00000 68 -10.5888 2.00000 69 -10.4742 2.00000 70 -10.3265 2.00000 71 -10.2051 2.00000 72 -10.0828 2.00000 73 -10.0123 2.00000 74 -9.9735 2.00000 75 -9.9249 2.00000 76 -9.8971 2.00000 77 -9.8947 2.00000 78 -9.7485 2.00000 79 -9.6197 2.00000 80 -9.5962 2.00000 81 -9.5760 2.00000 82 -9.4881 2.00000 83 -9.4324 2.00000 84 -9.3920 2.00000 85 -9.1438 2.00000 86 -8.6755 2.00000 87 -8.6494 2.00000 88 -8.5232 2.00000 89 -8.5066 2.00000 90 -8.3826 2.00000 91 -8.3349 2.00000 92 -8.2988 2.00000 93 -8.2328 2.00000 94 -8.1928 2.00000 95 -8.1524 2.00000 96 -8.1307 2.00000 97 -8.0332 2.00000 98 -8.0064 2.00000 99 -7.8871 2.00000 100 -7.8079 2.00000 101 -7.7783 2.00000 102 -7.7478 2.00000 103 -7.7063 2.00000 104 -7.7022 2.00000 105 -7.6413 2.00000 106 -7.6284 2.00000 107 -7.6210 2.00000 108 -7.5574 2.00000 109 -7.5515 2.00000 110 -7.5139 2.00000 111 -7.4969 2.00000 112 -7.4702 2.00000 113 -7.4593 2.00000 114 -7.2462 2.00000 115 -7.0958 2.00000 116 -6.9513 2.00000 117 -6.7897 2.00000 118 -6.7774 2.00000 119 -6.7039 2.00000 120 -6.6787 2.00000 121 -6.6265 2.00000 122 -6.6042 2.00000 123 -6.4929 2.00000 124 -6.4108 2.00000 125 -6.2776 2.00000 126 -6.0932 2.00000 127 -6.0184 2.00000 128 -5.9767 2.00000 129 -5.8938 2.00000 130 -5.8934 2.00000 131 -5.8609 2.00000 132 -5.7877 2.00000 133 -5.5088 2.00000 134 -5.4290 2.00000 135 -5.2318 2.00000 136 -5.2197 2.00000 137 -4.9999 2.00000 138 -4.9468 2.00000 139 -4.8697 2.00000 140 -4.7132 2.00000 141 -4.5637 2.00000 142 -4.4353 2.00000 143 -4.4042 2.00000 144 -4.3205 2.00000 145 -4.2257 2.00000 146 -4.1757 2.00000 147 -3.9374 2.00000 148 -3.9051 2.00000 149 -3.7762 2.00000 150 -3.7740 2.00000 151 -3.6779 2.00000 152 -3.6698 2.00000 153 -3.4368 2.00000 154 -3.3810 2.00000 155 -2.4851 2.00000 156 -2.4029 2.00000 157 -2.1961 2.00000 158 -2.1143 2.00000 159 -1.9194 1.97039 160 -1.8871 1.79345 161 -1.8377 0.89281 162 -0.6821 0.00000 163 -0.0435 0.00000 164 -0.0249 0.00000 165 0.6418 0.00000 166 0.9841 0.00000 167 1.4118 0.00000 168 1.5566 0.00000 169 1.7355 0.00000 170 1.7579 0.00000 171 2.0607 0.00000 172 2.1315 0.00000 173 2.4251 0.00000 174 2.4700 0.00000 175 2.6482 0.00000 176 2.6992 0.00000 177 2.7781 0.00000 178 2.8474 0.00000 179 2.9857 0.00000 180 3.0714 0.00000 181 3.0989 0.00000 182 3.1472 0.00000 183 3.1658 0.00000 184 3.3473 0.00000 185 3.3592 0.00000 186 3.4925 0.00000 187 3.5267 0.00000 188 3.6105 0.00000 189 3.6351 0.00000 190 3.7847 0.00000 191 3.8045 0.00000 192 4.0072 0.00000 193 4.0181 0.00000 194 4.1729 0.00000 195 4.2033 0.00000 196 4.2313 0.00000 197 4.2675 0.00000 198 4.3721 0.00000 199 4.5035 0.00000 200 4.5064 0.00000 201 4.6295 0.00000 202 4.7521 0.00000 203 4.9331 0.00000 204 4.9640 0.00000 205 4.9919 0.00000 206 5.0101 0.00000 207 5.1059 0.00000 208 5.1941 0.00000 209 5.3099 0.00000 210 5.3312 0.00000 211 5.3670 0.00000 212 5.4186 0.00000 213 5.4990 0.00000 214 5.5682 0.00000 215 5.5883 0.00000 216 5.6528 0.00000 217 5.6822 0.00000 218 5.7156 0.00000 219 5.7929 0.00000 220 5.8165 0.00000 221 5.8389 0.00000 222 5.9022 0.00000 223 5.9464 0.00000 224 6.0239 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2850 2.00000 2 -28.2766 2.00000 3 -26.4231 2.00000 4 -26.4197 2.00000 5 -25.6065 2.00000 6 -25.5852 2.00000 7 -25.3605 2.00000 8 -25.3480 2.00000 9 -25.1806 2.00000 10 -25.0923 2.00000 11 -24.9392 2.00000 12 -24.9319 2.00000 13 -24.5224 2.00000 14 -24.5168 2.00000 15 -24.4286 2.00000 16 -24.4186 2.00000 17 -24.1782 2.00000 18 -24.1737 2.00000 19 -24.0143 2.00000 20 -23.9917 2.00000 21 -23.9063 2.00000 22 -23.8365 2.00000 23 -23.4463 2.00000 24 -23.4399 2.00000 25 -23.1107 2.00000 26 -23.1027 2.00000 27 -22.1873 2.00000 28 -22.1834 2.00000 29 -21.8570 2.00000 30 -21.8547 2.00000 31 -21.5426 2.00000 32 -21.4989 2.00000 33 -21.1659 2.00000 34 -21.1204 2.00000 35 -20.3333 2.00000 36 -20.3063 2.00000 37 -20.2907 2.00000 38 -20.2786 2.00000 39 -20.0810 2.00000 40 -20.0391 2.00000 41 -14.5935 2.00000 42 -14.4094 2.00000 43 -14.2914 2.00000 44 -14.2843 2.00000 45 -13.6260 2.00000 46 -13.5331 2.00000 47 -13.2846 2.00000 48 -13.2350 2.00000 49 -12.9761 2.00000 50 -12.9583 2.00000 51 -12.8617 2.00000 52 -12.7449 2.00000 53 -12.5008 2.00000 54 -12.3568 2.00000 55 -11.8304 2.00000 56 -11.7827 2.00000 57 -11.4951 2.00000 58 -11.4594 2.00000 59 -11.2856 2.00000 60 -11.2648 2.00000 61 -11.1706 2.00000 62 -11.1593 2.00000 63 -11.0636 2.00000 64 -10.9441 2.00000 65 -10.8207 2.00000 66 -10.7277 2.00000 67 -10.7126 2.00000 68 -10.6127 2.00000 69 -10.4994 2.00000 70 -10.4003 2.00000 71 -10.1535 2.00000 72 -10.0530 2.00000 73 -9.9821 2.00000 74 -9.9697 2.00000 75 -9.9587 2.00000 76 -9.8861 2.00000 77 -9.7932 2.00000 78 -9.7728 2.00000 79 -9.7042 2.00000 80 -9.6466 2.00000 81 -9.5407 2.00000 82 -9.4481 2.00000 83 -9.4470 2.00000 84 -9.3537 2.00000 85 -9.1066 2.00000 86 -8.8163 2.00000 87 -8.6403 2.00000 88 -8.5424 2.00000 89 -8.5022 2.00000 90 -8.4045 2.00000 91 -8.3493 2.00000 92 -8.3182 2.00000 93 -8.2172 2.00000 94 -8.1884 2.00000 95 -8.0918 2.00000 96 -8.0745 2.00000 97 -7.9870 2.00000 98 -7.9742 2.00000 99 -7.9384 2.00000 100 -7.9020 2.00000 101 -7.8414 2.00000 102 -7.8221 2.00000 103 -7.7655 2.00000 104 -7.7251 2.00000 105 -7.6964 2.00000 106 -7.6127 2.00000 107 -7.5981 2.00000 108 -7.5552 2.00000 109 -7.5357 2.00000 110 -7.5203 2.00000 111 -7.4644 2.00000 112 -7.4549 2.00000 113 -7.4234 2.00000 114 -7.3594 2.00000 115 -7.0135 2.00000 116 -6.9776 2.00000 117 -6.7870 2.00000 118 -6.7712 2.00000 119 -6.6834 2.00000 120 -6.6560 2.00000 121 -6.6544 2.00000 122 -6.6261 2.00000 123 -6.3811 2.00000 124 -6.3802 2.00000 125 -6.2265 2.00000 126 -6.1346 2.00000 127 -6.0953 2.00000 128 -6.0540 2.00000 129 -5.9090 2.00000 130 -5.9006 2.00000 131 -5.8735 2.00000 132 -5.8699 2.00000 133 -5.5340 2.00000 134 -5.4735 2.00000 135 -5.2229 2.00000 136 -5.2063 2.00000 137 -4.9971 2.00000 138 -4.9757 2.00000 139 -4.8633 2.00000 140 -4.7911 2.00000 141 -4.5217 2.00000 142 -4.4690 2.00000 143 -4.3455 2.00000 144 -4.3018 2.00000 145 -4.2363 2.00000 146 -4.2324 2.00000 147 -3.9258 2.00000 148 -3.9224 2.00000 149 -3.7662 2.00000 150 -3.7562 2.00000 151 -3.6892 2.00000 152 -3.6887 2.00000 153 -3.4132 2.00000 154 -3.3838 2.00000 155 -2.4567 2.00000 156 -2.4166 2.00000 157 -2.1719 2.00000 158 -2.1319 2.00000 159 -1.9175 1.96627 160 -1.9013 1.90416 161 -1.4934 0.00000 162 -0.7405 0.00000 163 -0.1061 0.00000 164 0.2430 0.00000 165 0.4284 0.00000 166 0.8048 0.00000 167 1.1366 0.00000 168 1.4835 0.00000 169 1.5517 0.00000 170 1.9045 0.00000 171 2.1388 0.00000 172 2.3090 0.00000 173 2.3902 0.00000 174 2.5558 0.00000 175 2.6243 0.00000 176 2.7378 0.00000 177 2.8478 0.00000 178 2.8479 0.00000 179 3.0864 0.00000 180 3.1338 0.00000 181 3.2220 0.00000 182 3.2732 0.00000 183 3.3085 0.00000 184 3.3751 0.00000 185 3.3783 0.00000 186 3.4049 0.00000 187 3.5233 0.00000 188 3.6792 0.00000 189 3.7861 0.00000 190 3.8073 0.00000 191 3.8326 0.00000 192 3.9133 0.00000 193 4.0366 0.00000 194 4.1087 0.00000 195 4.1565 0.00000 196 4.3235 0.00000 197 4.4646 0.00000 198 4.4909 0.00000 199 4.5063 0.00000 200 4.5891 0.00000 201 4.6619 0.00000 202 4.6967 0.00000 203 4.7964 0.00000 204 4.8084 0.00000 205 4.8322 0.00000 206 5.0096 0.00000 207 5.0631 0.00000 208 5.1611 0.00000 209 5.1740 0.00000 210 5.2588 0.00000 211 5.3992 0.00000 212 5.4290 0.00000 213 5.4641 0.00000 214 5.5120 0.00000 215 5.5753 0.00000 216 5.6077 0.00000 217 5.6789 0.00000 218 5.7505 0.00000 219 5.8031 0.00000 220 5.8032 0.00000 221 5.9110 0.00000 222 5.9379 0.00000 223 5.9951 0.00000 224 6.0708 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2829 2.00000 3 -26.4215 2.00000 4 -26.4215 2.00000 5 -25.5924 2.00000 6 -25.5924 2.00000 7 -25.3797 2.00000 8 -25.3797 2.00000 9 -25.0910 2.00000 10 -25.0910 2.00000 11 -24.9449 2.00000 12 -24.9449 2.00000 13 -24.4773 2.00000 14 -24.4773 2.00000 15 -24.4246 2.00000 16 -24.4241 2.00000 17 -24.1398 2.00000 18 -24.1398 2.00000 19 -24.0828 2.00000 20 -24.0828 2.00000 21 -23.8928 2.00000 22 -23.8928 2.00000 23 -23.4404 2.00000 24 -23.4404 2.00000 25 -23.1085 2.00000 26 -23.1085 2.00000 27 -22.1881 2.00000 28 -22.1880 2.00000 29 -21.8322 2.00000 30 -21.8322 2.00000 31 -21.5402 2.00000 32 -21.5402 2.00000 33 -21.1493 2.00000 34 -21.1492 2.00000 35 -20.3200 2.00000 36 -20.3193 2.00000 37 -20.2731 2.00000 38 -20.2725 2.00000 39 -20.0668 2.00000 40 -20.0666 2.00000 41 -14.4620 2.00000 42 -14.4620 2.00000 43 -14.2880 2.00000 44 -14.2880 2.00000 45 -13.4013 2.00000 46 -13.4013 2.00000 47 -13.3025 2.00000 48 -13.3025 2.00000 49 -13.0100 2.00000 50 -13.0100 2.00000 51 -12.7219 2.00000 52 -12.7219 2.00000 53 -12.5791 2.00000 54 -12.5791 2.00000 55 -11.6774 2.00000 56 -11.6774 2.00000 57 -11.5305 2.00000 58 -11.5305 2.00000 59 -11.3762 2.00000 60 -11.3762 2.00000 61 -11.2281 2.00000 62 -11.2281 2.00000 63 -11.0856 2.00000 64 -11.0856 2.00000 65 -10.7715 2.00000 66 -10.7712 2.00000 67 -10.6619 2.00000 68 -10.6619 2.00000 69 -10.5354 2.00000 70 -10.5354 2.00000 71 -10.1014 2.00000 72 -10.1014 2.00000 73 -10.0003 2.00000 74 -10.0002 2.00000 75 -9.8708 2.00000 76 -9.8708 2.00000 77 -9.6794 2.00000 78 -9.6794 2.00000 79 -9.6265 2.00000 80 -9.6264 2.00000 81 -9.5870 2.00000 82 -9.5870 2.00000 83 -9.4528 2.00000 84 -9.4528 2.00000 85 -8.9609 2.00000 86 -8.9608 2.00000 87 -8.5669 2.00000 88 -8.5669 2.00000 89 -8.4033 2.00000 90 -8.4033 2.00000 91 -8.3097 2.00000 92 -8.3097 2.00000 93 -8.2554 2.00000 94 -8.2554 2.00000 95 -8.1023 2.00000 96 -8.1022 2.00000 97 -8.0027 2.00000 98 -8.0026 2.00000 99 -7.8601 2.00000 100 -7.8601 2.00000 101 -7.7889 2.00000 102 -7.7889 2.00000 103 -7.6488 2.00000 104 -7.6488 2.00000 105 -7.6083 2.00000 106 -7.6083 2.00000 107 -7.5664 2.00000 108 -7.5662 2.00000 109 -7.5435 2.00000 110 -7.5434 2.00000 111 -7.5217 2.00000 112 -7.5217 2.00000 113 -7.3692 2.00000 114 -7.3692 2.00000 115 -7.0763 2.00000 116 -7.0762 2.00000 117 -6.8371 2.00000 118 -6.8370 2.00000 119 -6.6645 2.00000 120 -6.6645 2.00000 121 -6.6131 2.00000 122 -6.6129 2.00000 123 -6.4240 2.00000 124 -6.4239 2.00000 125 -6.1221 2.00000 126 -6.1220 2.00000 127 -6.0382 2.00000 128 -6.0382 2.00000 129 -5.8983 2.00000 130 -5.8983 2.00000 131 -5.8249 2.00000 132 -5.8249 2.00000 133 -5.4565 2.00000 134 -5.4565 2.00000 135 -5.2358 2.00000 136 -5.2358 2.00000 137 -4.9702 2.00000 138 -4.9701 2.00000 139 -4.7745 2.00000 140 -4.7745 2.00000 141 -4.4944 2.00000 142 -4.4944 2.00000 143 -4.3569 2.00000 144 -4.3569 2.00000 145 -4.2360 2.00000 146 -4.2359 2.00000 147 -3.9212 2.00000 148 -3.9207 2.00000 149 -3.7497 2.00000 150 -3.7491 2.00000 151 -3.7041 2.00000 152 -3.7037 2.00000 153 -3.4036 2.00000 154 -3.4036 2.00000 155 -2.4395 2.00000 156 -2.4390 2.00000 157 -2.1547 2.00000 158 -2.1541 2.00000 159 -1.9069 1.93164 160 -1.9061 1.92830 161 -1.4458 0.00000 162 -1.4458 0.00000 163 0.3330 0.00000 164 0.3330 0.00000 165 0.9994 0.00000 166 0.9994 0.00000 167 1.1550 0.00000 168 1.1550 0.00000 169 1.6064 0.00000 170 1.6064 0.00000 171 1.9181 0.00000 172 1.9181 0.00000 173 2.4135 0.00000 174 2.4135 0.00000 175 2.7943 0.00000 176 2.7943 0.00000 177 2.9074 0.00000 178 2.9074 0.00000 179 3.1320 0.00000 180 3.1320 0.00000 181 3.1880 0.00000 182 3.1880 0.00000 183 3.2619 0.00000 184 3.2619 0.00000 185 3.4260 0.00000 186 3.4260 0.00000 187 3.6262 0.00000 188 3.6262 0.00000 189 3.7302 0.00000 190 3.7302 0.00000 191 3.9445 0.00000 192 3.9445 0.00000 193 4.2288 0.00000 194 4.2288 0.00000 195 4.2561 0.00000 196 4.2561 0.00000 197 4.3478 0.00000 198 4.3478 0.00000 199 4.4530 0.00000 200 4.4530 0.00000 201 4.6878 0.00000 202 4.6879 0.00000 203 4.7970 0.00000 204 4.7971 0.00000 205 4.9368 0.00000 206 4.9368 0.00000 207 5.0296 0.00000 208 5.0296 0.00000 209 5.0803 0.00000 210 5.0803 0.00000 211 5.2976 0.00000 212 5.2977 0.00000 213 5.4719 0.00000 214 5.4719 0.00000 215 5.6267 0.00000 216 5.6268 0.00000 217 5.6878 0.00000 218 5.6878 0.00000 219 5.7223 0.00000 220 5.7223 0.00000 221 5.8555 0.00000 222 5.8555 0.00000 223 5.9093 0.00000 224 5.9093 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2816 2.00000 2 -28.2799 2.00000 3 -26.4218 2.00000 4 -26.4209 2.00000 5 -25.6029 2.00000 6 -25.5773 2.00000 7 -25.3845 2.00000 8 -25.3843 2.00000 9 -25.0916 2.00000 10 -25.0792 2.00000 11 -24.9881 2.00000 12 -24.9295 2.00000 13 -24.5314 2.00000 14 -24.5207 2.00000 15 -24.4240 2.00000 16 -24.4232 2.00000 17 -24.1790 2.00000 18 -24.1743 2.00000 19 -24.0195 2.00000 20 -23.9767 2.00000 21 -23.9027 2.00000 22 -23.8428 2.00000 23 -23.4435 2.00000 24 -23.4424 2.00000 25 -23.1137 2.00000 26 -23.1001 2.00000 27 -22.1865 2.00000 28 -22.1844 2.00000 29 -21.8637 2.00000 30 -21.8516 2.00000 31 -21.5351 2.00000 32 -21.4963 2.00000 33 -21.1780 2.00000 34 -21.1145 2.00000 35 -20.3359 2.00000 36 -20.3071 2.00000 37 -20.2854 2.00000 38 -20.2811 2.00000 39 -20.0817 2.00000 40 -20.0376 2.00000 41 -14.5467 2.00000 42 -14.4913 2.00000 43 -14.2942 2.00000 44 -14.2829 2.00000 45 -13.5582 2.00000 46 -13.3763 2.00000 47 -13.3013 2.00000 48 -13.2970 2.00000 49 -13.0727 2.00000 50 -13.0125 2.00000 51 -12.8395 2.00000 52 -12.7685 2.00000 53 -12.5368 2.00000 54 -12.3776 2.00000 55 -11.7076 2.00000 56 -11.6323 2.00000 57 -11.5271 2.00000 58 -11.5253 2.00000 59 -11.3775 2.00000 60 -11.2302 2.00000 61 -11.2232 2.00000 62 -11.1233 2.00000 63 -10.9951 2.00000 64 -10.9896 2.00000 65 -10.8177 2.00000 66 -10.7564 2.00000 67 -10.7237 2.00000 68 -10.6029 2.00000 69 -10.5323 2.00000 70 -10.4448 2.00000 71 -10.0850 2.00000 72 -10.0250 2.00000 73 -9.9859 2.00000 74 -9.9660 2.00000 75 -9.9360 2.00000 76 -9.9033 2.00000 77 -9.7931 2.00000 78 -9.7161 2.00000 79 -9.7022 2.00000 80 -9.5925 2.00000 81 -9.5831 2.00000 82 -9.5167 2.00000 83 -9.4402 2.00000 84 -9.3434 2.00000 85 -9.0354 2.00000 86 -9.0230 2.00000 87 -8.6599 2.00000 88 -8.5057 2.00000 89 -8.4700 2.00000 90 -8.4191 2.00000 91 -8.3923 2.00000 92 -8.3169 2.00000 93 -8.1904 2.00000 94 -8.1597 2.00000 95 -8.1336 2.00000 96 -8.0536 2.00000 97 -8.0089 2.00000 98 -7.9714 2.00000 99 -7.9386 2.00000 100 -7.9047 2.00000 101 -7.8189 2.00000 102 -7.7641 2.00000 103 -7.6971 2.00000 104 -7.6838 2.00000 105 -7.6428 2.00000 106 -7.6416 2.00000 107 -7.5676 2.00000 108 -7.5662 2.00000 109 -7.5287 2.00000 110 -7.5164 2.00000 111 -7.4687 2.00000 112 -7.4483 2.00000 113 -7.4111 2.00000 114 -7.3810 2.00000 115 -7.1205 2.00000 116 -7.0600 2.00000 117 -6.8652 2.00000 118 -6.7874 2.00000 119 -6.6717 2.00000 120 -6.6447 2.00000 121 -6.6340 2.00000 122 -6.5509 2.00000 123 -6.4391 2.00000 124 -6.2781 2.00000 125 -6.1961 2.00000 126 -6.1529 2.00000 127 -6.1332 2.00000 128 -6.0830 2.00000 129 -5.9225 2.00000 130 -5.8974 2.00000 131 -5.8696 2.00000 132 -5.8663 2.00000 133 -5.5546 2.00000 134 -5.4323 2.00000 135 -5.2109 2.00000 136 -5.2031 2.00000 137 -4.9824 2.00000 138 -4.9799 2.00000 139 -4.8323 2.00000 140 -4.8322 2.00000 141 -4.5140 2.00000 142 -4.4736 2.00000 143 -4.3646 2.00000 144 -4.3076 2.00000 145 -4.2355 2.00000 146 -4.2153 2.00000 147 -3.9336 2.00000 148 -3.9096 2.00000 149 -3.7845 2.00000 150 -3.7420 2.00000 151 -3.7158 2.00000 152 -3.6822 2.00000 153 -3.4012 2.00000 154 -3.3849 2.00000 155 -2.4715 2.00000 156 -2.4114 2.00000 157 -2.1716 2.00000 158 -2.1250 2.00000 159 -1.9094 1.94188 160 -1.9064 1.92939 161 -1.1812 0.00000 162 -1.1406 0.00000 163 -0.1725 0.00000 164 -0.0020 0.00000 165 0.7826 0.00000 166 0.9670 0.00000 167 1.2676 0.00000 168 1.6012 0.00000 169 1.7536 0.00000 170 1.8209 0.00000 171 1.9922 0.00000 172 2.0355 0.00000 173 2.4737 0.00000 174 2.5422 0.00000 175 2.5836 0.00000 176 2.7579 0.00000 177 2.8025 0.00000 178 2.8735 0.00000 179 2.9880 0.00000 180 3.0453 0.00000 181 3.1916 0.00000 182 3.2651 0.00000 183 3.3016 0.00000 184 3.3517 0.00000 185 3.3896 0.00000 186 3.4191 0.00000 187 3.5535 0.00000 188 3.6131 0.00000 189 3.6665 0.00000 190 3.7519 0.00000 191 3.8608 0.00000 192 3.8865 0.00000 193 4.0344 0.00000 194 4.1803 0.00000 195 4.2927 0.00000 196 4.3315 0.00000 197 4.4093 0.00000 198 4.4929 0.00000 199 4.5066 0.00000 200 4.5222 0.00000 201 4.7192 0.00000 202 4.8082 0.00000 203 4.8141 0.00000 204 4.9177 0.00000 205 4.9484 0.00000 206 5.0155 0.00000 207 5.0521 0.00000 208 5.0948 0.00000 209 5.2503 0.00000 210 5.2732 0.00000 211 5.3464 0.00000 212 5.4068 0.00000 213 5.4576 0.00000 214 5.5004 0.00000 215 5.5455 0.00000 216 5.5872 0.00000 217 5.6800 0.00000 218 5.6812 0.00000 219 5.7328 0.00000 220 5.7958 0.00000 221 5.7985 0.00000 222 5.9040 0.00000 223 5.9287 0.00000 224 5.9729 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.959 -0.001 0.011 -0.008 -0.002 0.024 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.011 0.000 6.916 0.001 0.001 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.002 10.349 0.001 -0.001 14.567 0.001 -0.001 0.006 0.024 0.001 10.350 0.002 0.001 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.009 0.002 0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.041 0.001 -0.042 0.025 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.015 0.017 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.001 -0.000 0.096 0.004 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.010 -0.042 0.001 0.004 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.001 0.020 -0.010 0.025 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.000 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.001 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.001 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.015 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.010 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289226 Edisp (eV): -5.21315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78570.24962 78714.12032-85231.45074 -293.02053 556.70662 105.53801 Hartree 83372.74102 83622.67510-77662.27952 -112.19624 255.05550 81.72341 E(xc) -1469.93652 -1470.49189 -1472.75542 -1.00513 1.58919 0.16760 Local ************************158557.91800 359.88070 -735.13452 -188.12747 n-local -844.24886 -838.22089 -852.22991 -2.21407 2.29799 0.95522 augment 206.19597 211.57097 218.17374 2.86791 -5.10491 0.16956 Kinetic 6055.62353 6119.13020 6233.24474 44.97515 -75.40512 0.05456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70074 -6.75011 -5.78326 0.04988 0.15776 -0.03267 ------------------------------------------------------------------------------------- Total 2.63956 -3.00903 -2.42373 -0.66233 0.16251 0.44820 in kB 2.27848 -2.59740 -2.09217 -0.57173 0.14028 0.38689 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.403E+01 -.198E+01 0.148E+03 -.316E+01 0.206E+01 -.149E+03 -.883E+00 -.597E-01 0.143E+01 0.144E-03 -.166E-02 0.106E-02 0.403E+01 -.199E+01 0.148E+03 -.316E+01 0.206E+01 -.149E+03 -.883E+00 -.597E-01 0.143E+01 -.437E-03 0.169E-02 0.135E-02 0.340E+01 -.116E+01 -.281E+03 -.361E+01 0.676E+00 0.280E+03 0.229E+00 0.498E+00 0.125E+01 0.232E-03 -.424E-04 0.285E-02 0.340E+01 -.116E+01 -.281E+03 -.361E+01 0.676E+00 0.280E+03 0.229E+00 0.498E+00 0.125E+01 0.228E-03 0.300E-04 0.288E-02 -.327E+01 -.127E+02 -.285E+03 0.268E+01 0.143E+02 0.280E+03 0.634E+00 -.166E+01 0.534E+01 -.168E-03 0.120E-03 0.717E-02 0.330E+01 0.684E+01 0.992E+03 -.495E+01 -.926E+01 -.998E+03 0.166E+01 0.228E+01 0.619E+01 -.110E-02 -.270E-03 0.154E-01 -.327E+01 -.127E+02 -.285E+03 0.268E+01 0.143E+02 0.280E+03 0.634E+00 -.166E+01 0.534E+01 -.547E-04 0.712E-03 0.783E-02 0.330E+01 0.685E+01 0.992E+03 -.495E+01 -.926E+01 -.998E+03 0.166E+01 0.228E+01 0.619E+01 -.180E-03 0.476E-05 -.338E-02 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.192E+03 -.358E+02 0.213E+02 0.823E+01 0.667E-03 0.140E-02 0.569E-02 0.209E+03 -.166E+03 0.110E+04 -.240E+03 0.196E+03 -.111E+04 0.317E+02 -.298E+02 0.143E+02 0.530E-02 -.107E-01 0.107E-02 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.192E+03 -.358E+02 0.213E+02 0.823E+01 0.716E-03 0.125E-02 0.481E-02 0.209E+03 -.166E+03 0.110E+04 -.240E+03 0.196E+03 -.111E+04 0.317E+02 -.298E+02 0.143E+02 -.825E-02 0.103E-01 0.220E-02 -.340E+02 -.104E+03 -.824E+03 0.378E+02 0.117E+03 0.856E+03 -.386E+01 -.133E+02 -.320E+02 0.349E-03 0.667E-03 0.533E-02 -.139E+01 0.219E+03 0.127E+04 0.141E+01 -.257E+03 -.131E+04 0.345E-02 0.388E+02 0.372E+02 0.290E-03 -.165E-01 -.742E-02 -.340E+02 -.104E+03 -.824E+03 0.378E+02 0.117E+03 0.856E+03 -.386E+01 -.133E+02 -.320E+02 0.380E-03 0.102E-02 0.548E-02 -.139E+01 0.219E+03 0.127E+04 0.141E+01 -.257E+03 -.131E+04 0.345E-02 0.388E+02 0.372E+02 0.405E-03 0.638E-02 0.327E-02 0.544E+01 -.187E+03 0.849E+02 -.727E+01 0.223E+03 -.120E+03 0.183E+01 -.362E+02 0.348E+02 0.876E-03 -.134E-02 0.383E-02 0.573E+02 0.113E+03 0.501E+03 -.634E+02 -.127E+03 -.471E+03 0.609E+01 0.142E+02 -.298E+02 -.313E-02 -.826E-02 0.182E-01 0.544E+01 -.187E+03 0.849E+02 -.727E+01 0.223E+03 -.120E+03 0.183E+01 -.362E+02 0.348E+02 0.116E-02 0.417E-03 0.407E-02 0.573E+02 0.113E+03 0.501E+03 -.634E+02 -.127E+03 -.471E+03 0.609E+01 0.142E+02 -.298E+02 0.688E-03 0.461E-02 -.406E-02 0.176E+03 0.144E+03 -.258E+03 -.209E+03 -.171E+03 0.253E+03 0.326E+02 0.269E+02 0.448E+01 0.136E-02 0.731E-03 0.705E-02 -.247E+03 -.907E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.645E+01 0.101E-01 0.749E-02 0.549E-02 0.176E+03 0.144E+03 -.258E+03 -.209E+03 -.171E+03 0.253E+03 0.326E+02 0.269E+02 0.448E+01 0.151E-02 0.789E-03 0.804E-02 -.247E+03 -.907E+02 0.103E+04 0.283E+03 0.109E+03 -.103E+04 -.356E+02 -.179E+02 0.645E+01 -.565E-02 -.522E-02 0.557E-03 -.219E+02 -.236E+02 0.234E+03 0.136E+02 0.249E+02 -.273E+03 0.840E+01 -.133E+01 0.391E+02 -.553E-02 0.188E-02 0.928E-02 0.262E+02 0.375E+02 0.575E+03 -.200E+02 -.479E+02 -.548E+03 -.624E+01 0.104E+02 -.270E+02 0.180E-02 -.103E-01 0.611E-02 -.219E+02 -.236E+02 0.234E+03 0.136E+02 0.249E+02 -.273E+03 0.840E+01 -.133E+01 0.391E+02 -.459E-02 0.544E-02 0.726E-02 0.262E+02 0.375E+02 0.575E+03 -.200E+02 -.479E+02 -.548E+03 -.624E+01 0.104E+02 -.270E+02 -.594E-02 0.541E-02 0.880E-02 -.304E+02 0.329E+02 0.632E+02 0.682E+02 -.490E+02 -.490E+02 -.378E+02 0.161E+02 -.142E+02 -.499E-02 0.384E-02 0.419E-03 0.523E+02 -.599E+02 0.787E+03 -.785E+02 0.717E+02 -.781E+03 0.262E+02 -.117E+02 -.662E+01 0.419E-02 0.102E-01 0.628E-02 -.304E+02 0.329E+02 0.632E+02 0.682E+02 -.490E+02 -.490E+02 -.378E+02 0.161E+02 -.142E+02 -.415E-02 0.410E-03 0.120E-02 0.523E+02 -.599E+02 0.787E+03 -.785E+02 0.717E+02 -.781E+03 0.262E+02 -.117E+02 -.662E+01 -.258E-02 -.117E-01 0.756E-02 0.456E+02 -.221E+02 0.195E+03 -.663E+02 0.385E+02 -.168E+03 0.206E+02 -.165E+02 -.271E+02 0.409E-02 -.338E-02 0.307E-02 -.504E+02 -.695E+01 0.497E+03 0.352E+02 -.865E+01 -.473E+03 0.152E+02 0.156E+02 -.243E+02 0.255E-02 -.569E-03 0.896E-02 0.456E+02 -.221E+02 0.195E+03 -.663E+02 0.385E+02 -.168E+03 0.206E+02 -.165E+02 -.271E+02 0.414E-02 -.138E-03 0.116E-01 -.504E+02 -.695E+01 0.497E+03 0.352E+02 -.865E+01 -.473E+03 0.152E+02 0.156E+02 -.243E+02 -.309E-02 0.856E-03 -.138E-03 0.409E+01 -.324E+01 -.748E+03 -.208E+02 0.519E+01 0.775E+03 0.168E+02 -.195E+01 -.276E+02 0.303E-02 -.967E-03 0.103E-01 0.114E+02 0.471E+01 -.108E+04 -.275E+02 0.156E+02 0.110E+04 0.161E+02 -.203E+02 -.270E+02 0.192E-02 0.118E-02 0.127E-01 0.409E+01 -.324E+01 -.748E+03 -.208E+02 0.519E+01 0.775E+03 0.168E+02 -.195E+01 -.276E+02 0.305E-02 -.696E-03 0.101E-01 0.114E+02 0.471E+01 -.108E+04 -.275E+02 0.156E+02 0.110E+04 0.161E+02 -.203E+02 -.270E+02 0.193E-02 0.126E-02 0.128E-01 0.960E+01 0.271E+01 -.809E+03 0.470E+01 -.928E-01 0.837E+03 -.144E+02 -.262E+01 -.280E+02 0.407E-02 0.324E-02 0.791E-02 -.312E+02 0.119E+02 -.105E+04 0.674E+02 -.293E+01 0.106E+04 -.362E+02 -.897E+01 -.498E+01 -.172E-02 -.171E-02 0.607E-02 0.960E+01 0.271E+01 -.809E+03 0.470E+01 -.928E-01 0.837E+03 -.144E+02 -.262E+01 -.280E+02 0.409E-02 0.299E-02 0.806E-02 -.312E+02 0.119E+02 -.105E+04 0.674E+02 -.293E+01 0.106E+04 -.362E+02 -.897E+01 -.498E+01 -.171E-02 -.176E-02 0.595E-02 -.115E+02 -.423E+02 -.109E+04 0.249E+02 0.542E+02 0.105E+04 -.134E+02 -.120E+02 0.378E+02 0.835E-03 -.429E-02 0.732E-02 0.606E+01 0.284E+00 -.432E+03 -.553E+01 0.843E+01 0.459E+03 -.496E+00 -.876E+01 -.275E+02 -.321E-03 0.105E-02 0.499E-02 -.115E+02 -.423E+02 -.109E+04 0.249E+02 0.542E+02 0.105E+04 -.134E+02 -.120E+02 0.378E+02 0.836E-03 -.436E-02 0.734E-02 0.606E+01 0.284E+00 -.432E+03 -.553E+01 0.843E+01 0.459E+03 -.496E+00 -.876E+01 -.275E+02 -.257E-03 0.623E-03 0.440E-02 0.116E+02 -.461E+02 -.285E+02 -.138E+02 0.517E+02 0.343E+02 0.226E+01 -.557E+01 -.571E+01 0.177E-04 -.830E-04 0.766E-03 0.248E+01 0.176E+02 0.173E+03 -.581E+00 -.207E+02 -.178E+03 -.192E+01 0.308E+01 0.502E+01 0.108E-02 -.176E-02 0.217E-03 0.116E+02 -.461E+02 -.285E+02 -.138E+02 0.517E+02 0.343E+02 0.226E+01 -.557E+01 -.571E+01 0.787E-04 0.144E-03 0.422E-03 0.248E+01 0.176E+02 0.173E+03 -.581E+00 -.207E+02 -.178E+03 -.192E+01 0.308E+01 0.502E+01 -.184E-02 0.210E-02 0.213E-02 -.451E+02 0.341E+02 -.160E+01 0.505E+02 -.391E+02 0.500E+01 -.543E+01 0.509E+01 -.339E+01 0.837E-04 -.349E-03 0.106E-02 0.363E+02 -.209E+02 0.126E+03 -.410E+02 0.257E+02 -.128E+03 0.473E+01 -.482E+01 0.182E+01 0.401E-03 -.175E-02 0.183E-02 -.451E+02 0.341E+02 -.160E+01 0.505E+02 -.391E+02 0.500E+01 -.543E+01 0.509E+01 -.339E+01 0.240E-03 0.220E-03 0.910E-03 0.363E+02 -.209E+02 0.126E+03 -.410E+02 0.257E+02 -.128E+03 0.473E+01 -.482E+01 0.182E+01 -.598E-03 0.155E-02 0.252E-03 0.575E+02 0.397E+02 0.583E+02 -.637E+02 -.440E+02 -.619E+02 0.616E+01 0.428E+01 0.357E+01 -.200E-03 0.578E-03 0.440E-03 -.374E+02 -.216E+02 0.117E+03 0.438E+02 0.250E+02 -.117E+03 -.637E+01 -.351E+01 -.658E+00 0.111E-02 0.162E-02 -.268E-04 0.575E+02 0.397E+02 0.583E+02 -.637E+02 -.440E+02 -.619E+02 0.616E+01 0.428E+01 0.357E+01 -.377E-04 -.179E-03 0.498E-03 -.374E+02 -.216E+02 0.117E+03 0.438E+02 0.250E+02 -.117E+03 -.637E+01 -.351E+01 -.658E+00 -.959E-03 -.159E-02 0.160E-02 0.301E+02 -.640E+02 0.255E+01 -.330E+02 0.717E+02 -.140E+01 0.278E+01 -.772E+01 -.114E+01 -.249E-03 0.244E-03 0.291E-03 -.125E+02 0.276E+02 0.191E+03 0.134E+02 -.336E+02 -.195E+03 -.903E+00 0.601E+01 0.434E+01 0.903E-03 0.316E-02 0.700E-03 0.301E+02 -.640E+02 0.255E+01 -.330E+02 0.717E+02 -.140E+01 0.278E+01 -.772E+01 -.114E+01 -.128E-03 -.146E-03 0.729E-03 -.125E+02 0.276E+02 0.191E+03 0.134E+02 -.336E+02 -.195E+03 -.903E+00 0.601E+01 0.434E+01 -.811E-03 -.240E-02 0.516E-03 -.675E+02 -.430E+01 0.604E+02 0.752E+02 0.384E+01 -.622E+02 -.770E+01 0.429E+00 0.178E+01 -.350E-03 -.514E-03 0.127E-03 -.252E+01 -.306E+01 0.157E+03 -.314E+00 0.358E+01 -.161E+03 0.285E+01 -.513E+00 0.455E+01 0.176E-02 -.223E-03 0.274E-02 -.675E+02 -.430E+01 0.604E+02 0.752E+02 0.384E+01 -.622E+02 -.770E+01 0.429E+00 0.178E+01 0.705E-05 0.899E-04 0.168E-02 -.251E+01 -.306E+01 0.157E+03 -.314E+00 0.358E+01 -.161E+03 0.285E+01 -.513E+00 0.455E+01 -.928E-03 -.146E-04 -.391E-03 0.305E+02 0.356E+02 0.834E+02 -.330E+02 -.402E+02 -.874E+02 0.250E+01 0.459E+01 0.405E+01 0.265E-03 -.188E-03 -.304E-03 -.608E+02 -.395E+02 0.106E+03 0.675E+02 0.438E+02 -.107E+03 -.676E+01 -.427E+01 0.116E+01 0.108E-03 0.334E-03 0.117E-02 0.305E+02 0.356E+02 0.834E+02 -.330E+02 -.402E+02 -.874E+02 0.250E+01 0.459E+01 0.405E+01 0.655E-04 -.130E-03 0.208E-02 -.608E+02 -.395E+02 0.106E+03 0.675E+02 0.438E+02 -.107E+03 -.676E+01 -.427E+01 0.116E+01 -.157E-03 -.194E-03 0.161E-03 0.510E+01 -.163E+02 -.432E+02 -.642E+01 0.202E+02 0.377E+02 0.135E+01 -.389E+01 0.544E+01 0.142E-03 -.272E-04 0.149E-02 0.162E+02 0.681E+02 -.157E+03 -.169E+02 -.757E+02 0.155E+03 0.812E+00 0.759E+01 0.166E+01 0.158E-03 0.134E-03 0.151E-02 0.510E+01 -.163E+02 -.432E+02 -.642E+01 0.202E+02 0.377E+02 0.135E+01 -.389E+01 0.544E+01 0.146E-03 0.251E-04 0.142E-02 0.162E+02 0.681E+02 -.157E+03 -.169E+02 -.757E+02 0.155E+03 0.812E+00 0.759E+01 0.166E+01 0.160E-03 0.132E-03 0.154E-02 -.493E+02 0.148E+02 -.984E+02 0.554E+02 -.187E+02 0.967E+02 -.603E+01 0.389E+01 0.161E+01 -.897E-06 -.326E-04 0.152E-02 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.134E+03 -.575E+01 -.195E+01 0.383E+01 -.432E-04 -.102E-03 0.170E-02 -.493E+02 0.148E+02 -.984E+02 0.554E+02 -.187E+02 0.967E+02 -.603E+01 0.389E+01 0.161E+01 0.543E-05 0.277E-04 0.151E-02 -.483E+02 -.137E+02 -.138E+03 0.541E+02 0.156E+02 0.134E+03 -.575E+01 -.195E+01 0.383E+01 -.403E-04 -.815E-04 0.173E-02 0.432E+02 0.197E+02 -.111E+03 -.488E+02 -.237E+02 0.109E+03 0.561E+01 0.399E+01 0.154E+01 -.231E-03 -.379E-04 0.126E-02 0.699E+02 -.250E+02 -.218E+03 -.771E+02 0.275E+02 0.222E+03 0.712E+01 -.251E+01 -.365E+01 -.186E-03 -.218E-03 0.889E-03 0.432E+02 0.197E+02 -.111E+03 -.488E+02 -.237E+02 0.109E+03 0.561E+01 0.399E+01 0.154E+01 -.229E-03 -.928E-04 0.127E-02 0.699E+02 -.250E+02 -.218E+03 -.771E+02 0.275E+02 0.222E+03 0.712E+01 -.251E+01 -.365E+01 -.185E-03 -.225E-03 0.876E-03 -.347E+01 -.175E+02 -.515E+02 0.456E+01 0.215E+02 0.461E+02 -.113E+01 -.402E+01 0.543E+01 0.394E-04 0.783E-04 0.151E-02 0.650E+01 0.471E+02 -.128E+03 -.828E+01 -.529E+02 0.125E+03 0.175E+01 0.581E+01 0.400E+01 -.119E-03 -.337E-04 0.137E-02 -.347E+01 -.175E+02 -.515E+02 0.456E+01 0.215E+02 0.461E+02 -.113E+01 -.402E+01 0.543E+01 0.478E-04 0.261E-04 0.158E-02 0.650E+01 0.471E+02 -.128E+03 -.828E+01 -.529E+02 0.125E+03 0.175E+01 0.581E+01 0.400E+01 -.117E-03 -.295E-04 0.134E-02 0.687E+02 -.331E+02 -.223E+03 -.755E+02 0.362E+02 0.227E+03 0.677E+01 -.312E+01 -.387E+01 0.101E-03 -.107E-03 0.407E-03 0.388E+02 0.219E+01 -.335E+01 -.453E+02 -.277E+01 -.131E+01 0.652E+01 0.551E+00 0.465E+01 0.462E-04 -.175E-05 0.107E-02 0.687E+02 -.331E+02 -.223E+03 -.755E+02 0.362E+02 0.227E+03 0.677E+01 -.312E+01 -.387E+01 0.102E-03 -.112E-03 0.410E-03 0.388E+02 0.219E+01 -.335E+01 -.453E+02 -.277E+01 -.131E+01 0.652E+01 0.551E+00 0.465E+01 0.702E-04 -.978E-04 0.940E-03 -.442E+02 0.438E+02 -.238E+03 0.486E+02 -.486E+02 0.243E+03 -.437E+01 0.485E+01 -.519E+01 -.112E-03 0.156E-03 -.903E-04 -.322E+02 0.209E+02 -.114E+02 0.385E+02 -.234E+02 0.760E+01 -.624E+01 0.251E+01 0.380E+01 -.713E-05 -.110E-03 0.901E-03 -.442E+02 0.438E+02 -.238E+03 0.486E+02 -.486E+02 0.243E+03 -.437E+01 0.485E+01 -.519E+01 -.112E-03 0.162E-03 -.894E-04 -.322E+02 0.209E+02 -.114E+02 0.385E+02 -.234E+02 0.760E+01 -.624E+01 0.251E+01 0.380E+01 -.864E-05 -.389E-04 0.106E-02 ----------------------------------------------------------------------------------------------- 0.163E+02 0.524E+02 0.892E+02 0.234E-12 -.242E-12 0.754E-12 -.163E+02 -.524E+02 -.895E+02 0.656E-02 -.788E-02 0.314E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11031 -0.10962 15.10858 0.011684 0.018606 0.013821 3.49492 4.84068 15.10858 0.011684 0.018606 0.013821 6.87737 9.09769 21.21097 0.013506 0.001085 -0.029242 3.27213 4.14739 21.21097 0.013506 0.001085 -0.029242 3.12967 8.12678 18.87654 0.059639 -0.093200 -0.022898 3.86454 1.65251 12.58185 0.014254 -0.130657 -0.011727 6.73491 3.17648 18.87654 0.059639 -0.093200 -0.022898 0.25931 6.60280 12.58185 0.014254 -0.130657 -0.011727 0.77267 2.37294 18.71496 0.005977 -0.014753 -0.020926 6.42379 7.62701 12.38667 -0.020442 0.052774 -0.009254 4.37791 7.32323 18.71496 0.005977 -0.014753 -0.020926 2.81855 2.67671 12.38667 -0.020442 0.052774 -0.009254 3.19342 8.78176 20.27962 -0.018562 0.036245 0.063188 3.86356 0.59450 11.60129 0.017689 0.047264 0.010098 6.79866 3.83146 20.27962 -0.018562 0.036245 0.063188 0.25832 5.54480 11.60129 0.017689 0.047264 0.010098 3.01931 9.16695 17.88114 0.002733 0.027068 -0.026941 3.62351 1.01622 13.99919 0.024199 0.025367 0.046914 6.62454 4.21665 17.88114 0.002733 0.027068 -0.026941 0.01828 5.96651 13.99919 0.024199 0.025367 0.046914 1.97082 7.18677 18.89807 0.012060 0.060909 -0.053670 5.21230 2.33719 12.69534 -0.046112 0.004816 -0.027181 5.57606 2.23647 18.89807 0.012060 0.060909 -0.053670 1.60706 7.28748 12.69534 -0.046112 0.004816 -0.027181 1.32092 0.78247 16.37151 0.020812 -0.044938 -0.012592 5.38113 8.91747 14.33123 -0.042944 0.073554 -0.050223 4.92615 5.73277 16.37151 0.020812 -0.044938 -0.012592 1.77590 3.96718 14.33123 -0.042944 0.073554 -0.050223 2.12987 4.94731 16.87452 -0.030226 0.025242 0.006431 4.84779 4.77783 13.66947 0.002283 0.008487 0.018387 5.73510 -0.00299 16.87452 -0.030226 0.025242 0.006431 1.24255 9.72812 13.66947 0.002283 0.008487 0.018387 0.55236 7.83119 15.79962 -0.087211 0.003158 0.053640 6.62435 1.92887 14.74189 0.011261 -0.002169 0.019755 4.15759 2.88090 15.79962 -0.087211 0.003158 0.053640 3.01911 6.87916 14.74189 0.011261 -0.002169 0.019755 1.14206 0.60393 20.59266 0.015019 -0.016958 -0.020919 1.27754 7.92780 21.91515 -0.004867 -0.032142 0.020482 4.74730 5.55423 20.59266 0.015019 -0.016958 -0.020919 4.88278 2.97750 21.91515 -0.004867 -0.032142 0.020482 1.67707 5.39628 20.77836 -0.052871 -0.012879 -0.012354 1.96431 2.72600 22.07620 0.048654 0.014649 0.022911 5.28231 0.44598 20.77836 -0.052871 -0.012879 -0.012354 5.56954 7.67629 22.07620 0.048654 0.014649 0.022911 3.41839 5.11502 23.12516 0.024636 -0.067632 0.036430 3.20225 3.21987 19.44961 0.030217 -0.027276 -0.040434 7.02363 0.16472 23.12516 0.024636 -0.067632 0.036430 6.80748 8.17017 19.44961 0.030217 -0.027276 -0.040434 1.06373 1.42351 17.05924 -0.039362 0.009501 0.027243 5.70631 8.41062 13.49350 -0.011474 -0.023774 0.004393 4.66897 6.37381 17.05924 -0.039362 0.009501 0.027243 2.10107 3.46032 13.49350 -0.011474 -0.023774 0.004393 1.96532 0.18250 16.80002 -0.018631 0.018954 -0.000166 4.70544 9.61793 14.05657 0.047172 -0.062703 0.021308 5.57056 5.13280 16.80002 -0.018631 0.018954 -0.000166 1.10020 4.66764 14.05657 0.047172 -0.062703 0.021308 1.38948 4.46357 16.45675 -0.003971 -0.022135 -0.017403 5.72806 5.24441 13.75657 -0.028994 -0.028745 0.017960 4.99472 9.41386 16.45675 -0.003971 -0.022135 -0.017403 2.12283 0.29412 13.75657 -0.028994 -0.028745 0.017960 1.78264 5.85304 16.99842 -0.006878 0.001264 -0.028614 4.98387 3.96838 13.10213 0.016801 0.027980 0.004767 5.38787 0.90274 16.99842 -0.006878 0.001264 -0.028614 1.37864 8.91868 13.10213 0.016801 0.027980 0.004767 1.51156 7.77461 15.57228 0.056256 -0.002959 -0.048094 6.06904 2.04489 13.85620 0.005038 -0.006491 -0.010654 5.11680 2.82431 15.57228 0.056256 -0.002959 -0.048094 2.46381 6.99518 13.85620 0.005038 -0.006491 -0.010654 0.18753 7.12226 15.15797 0.002365 -0.016607 0.006769 0.23425 2.44969 14.59152 -0.006240 -0.003128 -0.011651 3.79276 2.17197 15.15797 0.002365 -0.016607 0.006769 3.83949 7.39998 14.59152 -0.006240 -0.003128 -0.011651 0.94991 1.18025 19.77958 0.010837 0.057749 -0.023351 1.18161 6.96771 21.69300 0.007418 0.018573 -0.001228 4.55514 6.13054 19.77958 0.010837 0.057749 -0.023351 4.78685 2.01741 21.69300 0.007418 0.018573 -0.001228 1.95929 0.07376 20.36318 0.032967 0.005452 -0.033592 2.07858 8.18862 21.36622 0.012235 0.008392 0.018928 5.56452 5.02405 20.36318 0.032967 0.005452 -0.033592 5.68382 3.23833 21.36622 0.012235 0.008392 0.018928 0.87709 4.82849 20.54347 -0.002682 -0.012093 0.001679 1.13303 3.01118 22.48986 -0.013915 0.018484 -0.004377 4.48233 -0.12181 20.54347 -0.002682 -0.012093 0.001679 4.73826 7.96147 22.48986 -0.013915 0.018484 -0.004377 1.83694 5.99094 19.97153 -0.016592 0.025823 0.045158 1.70217 1.92912 21.52454 -0.008327 -0.031456 0.010181 5.44217 1.04065 19.97153 -0.016592 0.025823 0.045158 5.30740 6.87941 21.52454 -0.008327 -0.031456 0.010181 2.63815 5.45780 23.59393 -0.027758 0.026598 0.029470 2.40677 3.14740 18.87343 0.006605 -0.016291 0.007822 6.24339 0.50750 23.59393 -0.027758 0.026598 0.029470 6.01201 8.09769 18.87343 0.006605 -0.016291 0.007822 0.30166 -0.39932 23.75416 -0.027499 0.017629 -0.021895 0.39442 7.84699 18.95684 0.003245 0.033365 0.031651 3.90689 4.55097 23.75416 -0.027499 0.017629 -0.021895 3.99966 2.89670 18.95684 0.003245 0.033365 0.031651 ----------------------------------------------------------------------------------- total drift: -0.003637 0.000987 -0.000038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5482750847 eV energy without entropy= -504.5325026717 energy(sigma->0) = -504.54038888 d Force = 0.5327369E-03[-0.472E-05, 0.107E-02] d Energy = 0.5391574E-03-0.642E-05 d Force =-0.4280125E+01[-0.427E+01,-0.429E+01] d Ewald =-0.4280125E+01-0.458E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1836440E-02 (-0.1680013E+00) number of electron 320.0000000 magnetization augmentation part 24.2832171 magnetization free energy = -0.499336963582E+03 energy without entropy= -0.499321174486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3015174E-02 (-0.3325323E-02) number of electron 320.0000000 magnetization augmentation part 24.2838281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.0350 free energy = -0.499339978757E+03 energy without entropy= -0.499324253371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1723720E-03 (-0.5541281E-04) number of electron 320.0000000 magnetization augmentation part 24.2829883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 0.9901 1.8937 free energy = -0.499339806385E+03 energy without entropy= -0.499323776217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1929560E-03 (-0.4488917E-04) number of electron 320.0000000 magnetization augmentation part 24.2918620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.0412 0.9850 0.2577 free energy = -0.499339999341E+03 energy without entropy= -0.499326486171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2033542E-03 (-0.1579959E-04) number of electron 320.0000000 magnetization augmentation part 24.2827013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 2.2879 0.9949 0.9949 0.2018 free energy = -0.499339795986E+03 energy without entropy= -0.499323632933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5187998E-05 (-0.4773758E-05) number of electron 320.0000000 magnetization augmentation part 24.2827013 magnetization free energy = -0.499339790798E+03 energy without entropy= -0.499324098333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5538 2 -41.5538 3 -44.5136 4 -44.5136 5 -99.8451 6 -96.0148 7 -99.8451 8 -96.0146 9 -79.5848 10 -75.7097 11 -79.5848 12 -75.7101 13 -79.8461 14 -75.3196 15 -79.8461 16 -75.3191 17 -79.1783 18 -76.1479 19 -79.1783 20 -76.1479 21 -79.5605 22 -75.9649 23 -79.5605 24 -75.9646 25 -78.3519 26 -77.0643 27 -78.3519 28 -77.0643 29 -78.7027 30 -76.5035 31 -78.7027 32 -76.5035 33 -77.4806 34 -77.3866 35 -77.4806 36 -77.3866 37 -80.5611 38 -80.5861 39 -80.5611 40 -80.5861 41 -80.4704 42 -80.8192 43 -80.4704 44 -80.8192 45 -81.7476 46 -79.8162 47 -81.7476 48 -79.8162 49 -42.2996 50 -39.6080 51 -42.2996 52 -39.6080 53 -42.0842 54 -40.1277 55 -42.0842 56 -40.1277 57 -42.4164 58 -39.7595 59 -42.4164 60 -39.7595 61 -42.4687 62 -39.6985 63 -42.4687 64 -39.6984 65 -41.1730 66 -39.6261 67 -41.1730 68 -39.6260 69 -40.2303 70 -41.1375 71 -40.2303 72 -41.1375 73 -43.3807 74 -44.1322 75 -43.3807 76 -44.1322 77 -43.8204 78 -43.7648 79 -43.8204 80 -43.7648 81 -43.5416 82 -44.9305 83 -43.5416 84 -44.9305 85 -43.3945 86 -43.8093 87 -43.3945 88 -43.8093 89 -45.6033 90 -43.2100 91 -45.6033 92 -43.2100 93 -45.4753 94 -43.0902 95 -45.4753 96 -43.0902 E-fermi : -1.8426 XC(G=0): -4.3133 alpha+bet : -3.1374 Fermi energy: -1.8426455574 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2873 2.00000 2 -28.2705 2.00000 3 -26.4240 2.00000 4 -26.4171 2.00000 5 -25.6157 2.00000 6 -25.5728 2.00000 7 -25.3677 2.00000 8 -25.3412 2.00000 9 -25.2159 2.00000 10 -25.0460 2.00000 11 -24.9267 2.00000 12 -24.9142 2.00000 13 -24.4792 2.00000 14 -24.4726 2.00000 15 -24.4313 2.00000 16 -24.4114 2.00000 17 -24.1327 2.00000 18 -24.1116 2.00000 19 -24.1049 2.00000 20 -24.0787 2.00000 21 -23.9551 2.00000 22 -23.8416 2.00000 23 -23.4392 2.00000 24 -23.4264 2.00000 25 -23.1117 2.00000 26 -23.0960 2.00000 27 -22.1844 2.00000 28 -22.1768 2.00000 29 -21.8315 2.00000 30 -21.8303 2.00000 31 -21.5857 2.00000 32 -21.5010 2.00000 33 -21.1926 2.00000 34 -21.0964 2.00000 35 -20.3438 2.00000 36 -20.3072 2.00000 37 -20.2816 2.00000 38 -20.2462 2.00000 39 -20.1142 2.00000 40 -20.0247 2.00000 41 -14.6204 2.00000 42 -14.3050 2.00000 43 -14.2864 2.00000 44 -14.1897 2.00000 45 -13.6341 2.00000 46 -13.4718 2.00000 47 -13.2857 2.00000 48 -13.2167 2.00000 49 -13.1289 2.00000 50 -12.8199 2.00000 51 -12.7572 2.00000 52 -12.6376 2.00000 53 -12.5382 2.00000 54 -12.5093 2.00000 55 -11.8756 2.00000 56 -11.6961 2.00000 57 -11.5741 2.00000 58 -11.4494 2.00000 59 -11.3706 2.00000 60 -11.3422 2.00000 61 -11.2822 2.00000 62 -11.2372 2.00000 63 -11.1499 2.00000 64 -10.9697 2.00000 65 -10.8324 2.00000 66 -10.8307 2.00000 67 -10.6090 2.00000 68 -10.5876 2.00000 69 -10.4726 2.00000 70 -10.3237 2.00000 71 -10.2050 2.00000 72 -10.0822 2.00000 73 -10.0093 2.00000 74 -9.9688 2.00000 75 -9.9233 2.00000 76 -9.8963 2.00000 77 -9.8947 2.00000 78 -9.7460 2.00000 79 -9.6187 2.00000 80 -9.5957 2.00000 81 -9.5742 2.00000 82 -9.4800 2.00000 83 -9.4321 2.00000 84 -9.3855 2.00000 85 -9.1423 2.00000 86 -8.6720 2.00000 87 -8.6488 2.00000 88 -8.5194 2.00000 89 -8.5044 2.00000 90 -8.3816 2.00000 91 -8.3344 2.00000 92 -8.2968 2.00000 93 -8.2310 2.00000 94 -8.1912 2.00000 95 -8.1519 2.00000 96 -8.1282 2.00000 97 -8.0307 2.00000 98 -8.0018 2.00000 99 -7.8829 2.00000 100 -7.8054 2.00000 101 -7.7777 2.00000 102 -7.7505 2.00000 103 -7.7066 2.00000 104 -7.7019 2.00000 105 -7.6391 2.00000 106 -7.6243 2.00000 107 -7.6239 2.00000 108 -7.5557 2.00000 109 -7.5525 2.00000 110 -7.5113 2.00000 111 -7.4942 2.00000 112 -7.4668 2.00000 113 -7.4580 2.00000 114 -7.2420 2.00000 115 -7.0957 2.00000 116 -6.9501 2.00000 117 -6.7892 2.00000 118 -6.7752 2.00000 119 -6.7038 2.00000 120 -6.6796 2.00000 121 -6.6262 2.00000 122 -6.6027 2.00000 123 -6.4934 2.00000 124 -6.4108 2.00000 125 -6.2787 2.00000 126 -6.0923 2.00000 127 -6.0189 2.00000 128 -5.9764 2.00000 129 -5.8896 2.00000 130 -5.8890 2.00000 131 -5.8570 2.00000 132 -5.7830 2.00000 133 -5.5032 2.00000 134 -5.4229 2.00000 135 -5.2260 2.00000 136 -5.2146 2.00000 137 -4.9970 2.00000 138 -4.9442 2.00000 139 -4.8698 2.00000 140 -4.7145 2.00000 141 -4.5654 2.00000 142 -4.4355 2.00000 143 -4.4032 2.00000 144 -4.3196 2.00000 145 -4.2257 2.00000 146 -4.1757 2.00000 147 -3.9379 2.00000 148 -3.9047 2.00000 149 -3.7736 2.00000 150 -3.7711 2.00000 151 -3.6760 2.00000 152 -3.6707 2.00000 153 -3.4358 2.00000 154 -3.3793 2.00000 155 -2.4810 2.00000 156 -2.3986 2.00000 157 -2.2017 2.00000 158 -2.1179 2.00000 159 -1.9196 1.97058 160 -1.8874 1.79482 161 -1.8375 0.88540 162 -0.6758 0.00000 163 -0.0512 0.00000 164 -0.0261 0.00000 165 0.6430 0.00000 166 0.9860 0.00000 167 1.4133 0.00000 168 1.5531 0.00000 169 1.7310 0.00000 170 1.7644 0.00000 171 2.0583 0.00000 172 2.1316 0.00000 173 2.4213 0.00000 174 2.4706 0.00000 175 2.6510 0.00000 176 2.6932 0.00000 177 2.7779 0.00000 178 2.8489 0.00000 179 2.9872 0.00000 180 3.0692 0.00000 181 3.0936 0.00000 182 3.1520 0.00000 183 3.1671 0.00000 184 3.3450 0.00000 185 3.3607 0.00000 186 3.4922 0.00000 187 3.5226 0.00000 188 3.6076 0.00000 189 3.6320 0.00000 190 3.7857 0.00000 191 3.8045 0.00000 192 4.0055 0.00000 193 4.0219 0.00000 194 4.1710 0.00000 195 4.2073 0.00000 196 4.2310 0.00000 197 4.2676 0.00000 198 4.3710 0.00000 199 4.4979 0.00000 200 4.5080 0.00000 201 4.6301 0.00000 202 4.7500 0.00000 203 4.9318 0.00000 204 4.9590 0.00000 205 4.9893 0.00000 206 5.0105 0.00000 207 5.1041 0.00000 208 5.1931 0.00000 209 5.3069 0.00000 210 5.3329 0.00000 211 5.3690 0.00000 212 5.4170 0.00000 213 5.4962 0.00000 214 5.5706 0.00000 215 5.5861 0.00000 216 5.6524 0.00000 217 5.6748 0.00000 218 5.7147 0.00000 219 5.7935 0.00000 220 5.8150 0.00000 221 5.8388 0.00000 222 5.9058 0.00000 223 5.9447 0.00000 224 6.0213 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2810 2.00000 2 -28.2726 2.00000 3 -26.4221 2.00000 4 -26.4187 2.00000 5 -25.6054 2.00000 6 -25.5839 2.00000 7 -25.3635 2.00000 8 -25.3505 2.00000 9 -25.1758 2.00000 10 -25.0866 2.00000 11 -24.9381 2.00000 12 -24.9303 2.00000 13 -24.5243 2.00000 14 -24.5176 2.00000 15 -24.4256 2.00000 16 -24.4157 2.00000 17 -24.1676 2.00000 18 -24.1620 2.00000 19 -24.0166 2.00000 20 -23.9940 2.00000 21 -23.9051 2.00000 22 -23.8367 2.00000 23 -23.4392 2.00000 24 -23.4328 2.00000 25 -23.1066 2.00000 26 -23.0985 2.00000 27 -22.1801 2.00000 28 -22.1760 2.00000 29 -21.8564 2.00000 30 -21.8539 2.00000 31 -21.5443 2.00000 32 -21.5010 2.00000 33 -21.1652 2.00000 34 -21.1199 2.00000 35 -20.3265 2.00000 36 -20.3063 2.00000 37 -20.2893 2.00000 38 -20.2735 2.00000 39 -20.0847 2.00000 40 -20.0403 2.00000 41 -14.5936 2.00000 42 -14.4094 2.00000 43 -14.2976 2.00000 44 -14.2906 2.00000 45 -13.6251 2.00000 46 -13.5324 2.00000 47 -13.2786 2.00000 48 -13.2285 2.00000 49 -12.9764 2.00000 50 -12.9574 2.00000 51 -12.8593 2.00000 52 -12.7447 2.00000 53 -12.5056 2.00000 54 -12.3583 2.00000 55 -11.8308 2.00000 56 -11.7822 2.00000 57 -11.4936 2.00000 58 -11.4592 2.00000 59 -11.2816 2.00000 60 -11.2599 2.00000 61 -11.1692 2.00000 62 -11.1562 2.00000 63 -11.0588 2.00000 64 -10.9418 2.00000 65 -10.8195 2.00000 66 -10.7248 2.00000 67 -10.7114 2.00000 68 -10.6105 2.00000 69 -10.4981 2.00000 70 -10.3982 2.00000 71 -10.1520 2.00000 72 -10.0521 2.00000 73 -9.9823 2.00000 74 -9.9655 2.00000 75 -9.9539 2.00000 76 -9.8871 2.00000 77 -9.7931 2.00000 78 -9.7722 2.00000 79 -9.7008 2.00000 80 -9.6437 2.00000 81 -9.5381 2.00000 82 -9.4456 2.00000 83 -9.4416 2.00000 84 -9.3498 2.00000 85 -9.1043 2.00000 86 -8.8150 2.00000 87 -8.6368 2.00000 88 -8.5388 2.00000 89 -8.5004 2.00000 90 -8.4034 2.00000 91 -8.3483 2.00000 92 -8.3172 2.00000 93 -8.2164 2.00000 94 -8.1880 2.00000 95 -8.0912 2.00000 96 -8.0726 2.00000 97 -7.9847 2.00000 98 -7.9702 2.00000 99 -7.9360 2.00000 100 -7.8987 2.00000 101 -7.8401 2.00000 102 -7.8214 2.00000 103 -7.7639 2.00000 104 -7.7241 2.00000 105 -7.6966 2.00000 106 -7.6106 2.00000 107 -7.5971 2.00000 108 -7.5558 2.00000 109 -7.5335 2.00000 110 -7.5200 2.00000 111 -7.4637 2.00000 112 -7.4529 2.00000 113 -7.4209 2.00000 114 -7.3570 2.00000 115 -7.0121 2.00000 116 -6.9763 2.00000 117 -6.7861 2.00000 118 -6.7695 2.00000 119 -6.6832 2.00000 120 -6.6547 2.00000 121 -6.6547 2.00000 122 -6.6244 2.00000 123 -6.3809 2.00000 124 -6.3801 2.00000 125 -6.2286 2.00000 126 -6.1351 2.00000 127 -6.0962 2.00000 128 -6.0553 2.00000 129 -5.9034 2.00000 130 -5.8953 2.00000 131 -5.8688 2.00000 132 -5.8661 2.00000 133 -5.5289 2.00000 134 -5.4681 2.00000 135 -5.2174 2.00000 136 -5.2006 2.00000 137 -4.9943 2.00000 138 -4.9733 2.00000 139 -4.8623 2.00000 140 -4.7907 2.00000 141 -4.5232 2.00000 142 -4.4696 2.00000 143 -4.3445 2.00000 144 -4.3010 2.00000 145 -4.2360 2.00000 146 -4.2323 2.00000 147 -3.9261 2.00000 148 -3.9222 2.00000 149 -3.7638 2.00000 150 -3.7535 2.00000 151 -3.6892 2.00000 152 -3.6880 2.00000 153 -3.4122 2.00000 154 -3.3825 2.00000 155 -2.4525 2.00000 156 -2.4123 2.00000 157 -2.1770 2.00000 158 -2.1361 2.00000 159 -1.9178 1.96656 160 -1.9017 1.90509 161 -1.4932 0.00000 162 -0.7394 0.00000 163 -0.1018 0.00000 164 0.2429 0.00000 165 0.4239 0.00000 166 0.8106 0.00000 167 1.1303 0.00000 168 1.4821 0.00000 169 1.5530 0.00000 170 1.9001 0.00000 171 2.1376 0.00000 172 2.3084 0.00000 173 2.3904 0.00000 174 2.5527 0.00000 175 2.6255 0.00000 176 2.7352 0.00000 177 2.8475 0.00000 178 2.8501 0.00000 179 3.0873 0.00000 180 3.1319 0.00000 181 3.2236 0.00000 182 3.2722 0.00000 183 3.3068 0.00000 184 3.3773 0.00000 185 3.3797 0.00000 186 3.4044 0.00000 187 3.5233 0.00000 188 3.6793 0.00000 189 3.7858 0.00000 190 3.8097 0.00000 191 3.8303 0.00000 192 3.9133 0.00000 193 4.0355 0.00000 194 4.1090 0.00000 195 4.1562 0.00000 196 4.3241 0.00000 197 4.4660 0.00000 198 4.4898 0.00000 199 4.5054 0.00000 200 4.5875 0.00000 201 4.6554 0.00000 202 4.6964 0.00000 203 4.7968 0.00000 204 4.8080 0.00000 205 4.8302 0.00000 206 5.0076 0.00000 207 5.0618 0.00000 208 5.1576 0.00000 209 5.1739 0.00000 210 5.2553 0.00000 211 5.3978 0.00000 212 5.4279 0.00000 213 5.4627 0.00000 214 5.5104 0.00000 215 5.5720 0.00000 216 5.6041 0.00000 217 5.6768 0.00000 218 5.7520 0.00000 219 5.8024 0.00000 220 5.8029 0.00000 221 5.9084 0.00000 222 5.9372 0.00000 223 5.9898 0.00000 224 6.0712 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2789 2.00000 2 -28.2789 2.00000 3 -26.4205 2.00000 4 -26.4205 2.00000 5 -25.5912 2.00000 6 -25.5912 2.00000 7 -25.3815 2.00000 8 -25.3815 2.00000 9 -25.0869 2.00000 10 -25.0869 2.00000 11 -24.9433 2.00000 12 -24.9433 2.00000 13 -24.4765 2.00000 14 -24.4765 2.00000 15 -24.4216 2.00000 16 -24.4213 2.00000 17 -24.1296 2.00000 18 -24.1296 2.00000 19 -24.0879 2.00000 20 -24.0879 2.00000 21 -23.8907 2.00000 22 -23.8907 2.00000 23 -23.4331 2.00000 24 -23.4331 2.00000 25 -23.1044 2.00000 26 -23.1044 2.00000 27 -22.1808 2.00000 28 -22.1808 2.00000 29 -21.8315 2.00000 30 -21.8315 2.00000 31 -21.5421 2.00000 32 -21.5420 2.00000 33 -21.1484 2.00000 34 -21.1484 2.00000 35 -20.3218 2.00000 36 -20.3214 2.00000 37 -20.2640 2.00000 38 -20.2637 2.00000 39 -20.0699 2.00000 40 -20.0698 2.00000 41 -14.4619 2.00000 42 -14.4619 2.00000 43 -14.2943 2.00000 44 -14.2943 2.00000 45 -13.3999 2.00000 46 -13.3999 2.00000 47 -13.2978 2.00000 48 -13.2978 2.00000 49 -13.0068 2.00000 50 -13.0068 2.00000 51 -12.7238 2.00000 52 -12.7238 2.00000 53 -12.5810 2.00000 54 -12.5810 2.00000 55 -11.6764 2.00000 56 -11.6764 2.00000 57 -11.5306 2.00000 58 -11.5306 2.00000 59 -11.3711 2.00000 60 -11.3711 2.00000 61 -11.2281 2.00000 62 -11.2281 2.00000 63 -11.0803 2.00000 64 -11.0803 2.00000 65 -10.7701 2.00000 66 -10.7700 2.00000 67 -10.6600 2.00000 68 -10.6600 2.00000 69 -10.5345 2.00000 70 -10.5345 2.00000 71 -10.1009 2.00000 72 -10.1009 2.00000 73 -9.9966 2.00000 74 -9.9965 2.00000 75 -9.8695 2.00000 76 -9.8695 2.00000 77 -9.6782 2.00000 78 -9.6782 2.00000 79 -9.6236 2.00000 80 -9.6235 2.00000 81 -9.5854 2.00000 82 -9.5854 2.00000 83 -9.4477 2.00000 84 -9.4477 2.00000 85 -8.9594 2.00000 86 -8.9594 2.00000 87 -8.5630 2.00000 88 -8.5630 2.00000 89 -8.4022 2.00000 90 -8.4022 2.00000 91 -8.3078 2.00000 92 -8.3078 2.00000 93 -8.2544 2.00000 94 -8.2544 2.00000 95 -8.1000 2.00000 96 -8.1000 2.00000 97 -8.0005 2.00000 98 -8.0004 2.00000 99 -7.8570 2.00000 100 -7.8569 2.00000 101 -7.7866 2.00000 102 -7.7866 2.00000 103 -7.6503 2.00000 104 -7.6503 2.00000 105 -7.6067 2.00000 106 -7.6067 2.00000 107 -7.5653 2.00000 108 -7.5653 2.00000 109 -7.5442 2.00000 110 -7.5442 2.00000 111 -7.5196 2.00000 112 -7.5196 2.00000 113 -7.3659 2.00000 114 -7.3658 2.00000 115 -7.0752 2.00000 116 -7.0752 2.00000 117 -6.8360 2.00000 118 -6.8360 2.00000 119 -6.6627 2.00000 120 -6.6627 2.00000 121 -6.6134 2.00000 122 -6.6133 2.00000 123 -6.4245 2.00000 124 -6.4245 2.00000 125 -6.1228 2.00000 126 -6.1227 2.00000 127 -6.0375 2.00000 128 -6.0375 2.00000 129 -5.8939 2.00000 130 -5.8939 2.00000 131 -5.8206 2.00000 132 -5.8206 2.00000 133 -5.4505 2.00000 134 -5.4505 2.00000 135 -5.2303 2.00000 136 -5.2303 2.00000 137 -4.9675 2.00000 138 -4.9675 2.00000 139 -4.7752 2.00000 140 -4.7752 2.00000 141 -4.4957 2.00000 142 -4.4957 2.00000 143 -4.3554 2.00000 144 -4.3554 2.00000 145 -4.2363 2.00000 146 -4.2362 2.00000 147 -3.9211 2.00000 148 -3.9209 2.00000 149 -3.7468 2.00000 150 -3.7466 2.00000 151 -3.7031 2.00000 152 -3.7029 2.00000 153 -3.4026 2.00000 154 -3.4025 2.00000 155 -2.4351 2.00000 156 -2.4349 2.00000 157 -2.1593 2.00000 158 -2.1590 2.00000 159 -1.9069 1.93105 160 -1.9066 1.92956 161 -1.4450 0.00000 162 -1.4450 0.00000 163 0.3307 0.00000 164 0.3307 0.00000 165 1.0024 0.00000 166 1.0024 0.00000 167 1.1522 0.00000 168 1.1522 0.00000 169 1.6084 0.00000 170 1.6084 0.00000 171 1.9187 0.00000 172 1.9187 0.00000 173 2.4128 0.00000 174 2.4128 0.00000 175 2.7913 0.00000 176 2.7913 0.00000 177 2.9074 0.00000 178 2.9074 0.00000 179 3.1343 0.00000 180 3.1343 0.00000 181 3.1855 0.00000 182 3.1855 0.00000 183 3.2636 0.00000 184 3.2636 0.00000 185 3.4207 0.00000 186 3.4207 0.00000 187 3.6244 0.00000 188 3.6244 0.00000 189 3.7264 0.00000 190 3.7264 0.00000 191 3.9466 0.00000 192 3.9466 0.00000 193 4.2290 0.00000 194 4.2290 0.00000 195 4.2553 0.00000 196 4.2553 0.00000 197 4.3479 0.00000 198 4.3479 0.00000 199 4.4524 0.00000 200 4.4524 0.00000 201 4.6891 0.00000 202 4.6892 0.00000 203 4.7965 0.00000 204 4.7965 0.00000 205 4.9358 0.00000 206 4.9358 0.00000 207 5.0298 0.00000 208 5.0298 0.00000 209 5.0822 0.00000 210 5.0822 0.00000 211 5.2972 0.00000 212 5.2972 0.00000 213 5.4666 0.00000 214 5.4666 0.00000 215 5.6269 0.00000 216 5.6269 0.00000 217 5.6893 0.00000 218 5.6893 0.00000 219 5.7167 0.00000 220 5.7167 0.00000 221 5.8526 0.00000 222 5.8526 0.00000 223 5.9065 0.00000 224 5.9065 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2776 2.00000 2 -28.2759 2.00000 3 -26.4209 2.00000 4 -26.4199 2.00000 5 -25.6016 2.00000 6 -25.5761 2.00000 7 -25.3862 2.00000 8 -25.3862 2.00000 9 -25.0867 2.00000 10 -25.0760 2.00000 11 -24.9852 2.00000 12 -24.9291 2.00000 13 -24.5328 2.00000 14 -24.5223 2.00000 15 -24.4210 2.00000 16 -24.4204 2.00000 17 -24.1680 2.00000 18 -24.1623 2.00000 19 -24.0226 2.00000 20 -23.9778 2.00000 21 -23.9029 2.00000 22 -23.8422 2.00000 23 -23.4364 2.00000 24 -23.4353 2.00000 25 -23.1097 2.00000 26 -23.0958 2.00000 27 -22.1792 2.00000 28 -22.1771 2.00000 29 -21.8629 2.00000 30 -21.8509 2.00000 31 -21.5369 2.00000 32 -21.4986 2.00000 33 -21.1772 2.00000 34 -21.1139 2.00000 35 -20.3273 2.00000 36 -20.3096 2.00000 37 -20.2833 2.00000 38 -20.2766 2.00000 39 -20.0840 2.00000 40 -20.0398 2.00000 41 -14.5473 2.00000 42 -14.4906 2.00000 43 -14.3006 2.00000 44 -14.2891 2.00000 45 -13.5597 2.00000 46 -13.3726 2.00000 47 -13.2946 2.00000 48 -13.2944 2.00000 49 -13.0706 2.00000 50 -13.0107 2.00000 51 -12.8376 2.00000 52 -12.7680 2.00000 53 -12.5391 2.00000 54 -12.3833 2.00000 55 -11.7066 2.00000 56 -11.6322 2.00000 57 -11.5261 2.00000 58 -11.5254 2.00000 59 -11.3727 2.00000 60 -11.2280 2.00000 61 -11.2166 2.00000 62 -11.1223 2.00000 63 -10.9905 2.00000 64 -10.9878 2.00000 65 -10.8165 2.00000 66 -10.7540 2.00000 67 -10.7226 2.00000 68 -10.6024 2.00000 69 -10.5290 2.00000 70 -10.4433 2.00000 71 -10.0839 2.00000 72 -10.0241 2.00000 73 -9.9826 2.00000 74 -9.9625 2.00000 75 -9.9344 2.00000 76 -9.9032 2.00000 77 -9.7924 2.00000 78 -9.7144 2.00000 79 -9.6986 2.00000 80 -9.5913 2.00000 81 -9.5773 2.00000 82 -9.5149 2.00000 83 -9.4353 2.00000 84 -9.3415 2.00000 85 -9.0340 2.00000 86 -9.0206 2.00000 87 -8.6568 2.00000 88 -8.5036 2.00000 89 -8.4667 2.00000 90 -8.4177 2.00000 91 -8.3920 2.00000 92 -8.3147 2.00000 93 -8.1884 2.00000 94 -8.1574 2.00000 95 -8.1335 2.00000 96 -8.0531 2.00000 97 -8.0074 2.00000 98 -7.9703 2.00000 99 -7.9358 2.00000 100 -7.9024 2.00000 101 -7.8178 2.00000 102 -7.7614 2.00000 103 -7.6979 2.00000 104 -7.6816 2.00000 105 -7.6394 2.00000 106 -7.6386 2.00000 107 -7.5678 2.00000 108 -7.5653 2.00000 109 -7.5271 2.00000 110 -7.5170 2.00000 111 -7.4683 2.00000 112 -7.4479 2.00000 113 -7.4097 2.00000 114 -7.3776 2.00000 115 -7.1195 2.00000 116 -7.0591 2.00000 117 -6.8636 2.00000 118 -6.7860 2.00000 119 -6.6696 2.00000 120 -6.6439 2.00000 121 -6.6326 2.00000 122 -6.5513 2.00000 123 -6.4395 2.00000 124 -6.2789 2.00000 125 -6.1980 2.00000 126 -6.1533 2.00000 127 -6.1332 2.00000 128 -6.0842 2.00000 129 -5.9171 2.00000 130 -5.8922 2.00000 131 -5.8645 2.00000 132 -5.8625 2.00000 133 -5.5500 2.00000 134 -5.4262 2.00000 135 -5.2052 2.00000 136 -5.1977 2.00000 137 -4.9801 2.00000 138 -4.9769 2.00000 139 -4.8324 2.00000 140 -4.8310 2.00000 141 -4.5153 2.00000 142 -4.4748 2.00000 143 -4.3634 2.00000 144 -4.3063 2.00000 145 -4.2363 2.00000 146 -4.2148 2.00000 147 -3.9337 2.00000 148 -3.9097 2.00000 149 -3.7828 2.00000 150 -3.7388 2.00000 151 -3.7158 2.00000 152 -3.6807 2.00000 153 -3.4003 2.00000 154 -3.3837 2.00000 155 -2.4672 2.00000 156 -2.4077 2.00000 157 -2.1771 2.00000 158 -2.1284 2.00000 159 -1.9094 1.94109 160 -1.9071 1.93157 161 -1.1815 0.00000 162 -1.1392 0.00000 163 -0.1711 0.00000 164 -0.0006 0.00000 165 0.7799 0.00000 166 0.9656 0.00000 167 1.2669 0.00000 168 1.5977 0.00000 169 1.7556 0.00000 170 1.8233 0.00000 171 1.9912 0.00000 172 2.0352 0.00000 173 2.4752 0.00000 174 2.5404 0.00000 175 2.5831 0.00000 176 2.7552 0.00000 177 2.8015 0.00000 178 2.8715 0.00000 179 2.9891 0.00000 180 3.0469 0.00000 181 3.1946 0.00000 182 3.2627 0.00000 183 3.3036 0.00000 184 3.3532 0.00000 185 3.3887 0.00000 186 3.4159 0.00000 187 3.5521 0.00000 188 3.6129 0.00000 189 3.6645 0.00000 190 3.7502 0.00000 191 3.8607 0.00000 192 3.8873 0.00000 193 4.0333 0.00000 194 4.1804 0.00000 195 4.2904 0.00000 196 4.3312 0.00000 197 4.4069 0.00000 198 4.4919 0.00000 199 4.5060 0.00000 200 4.5234 0.00000 201 4.7161 0.00000 202 4.8078 0.00000 203 4.8131 0.00000 204 4.9155 0.00000 205 4.9485 0.00000 206 5.0139 0.00000 207 5.0522 0.00000 208 5.0933 0.00000 209 5.2470 0.00000 210 5.2734 0.00000 211 5.3499 0.00000 212 5.4015 0.00000 213 5.4564 0.00000 214 5.5020 0.00000 215 5.5422 0.00000 216 5.5873 0.00000 217 5.6781 0.00000 218 5.6796 0.00000 219 5.7316 0.00000 220 5.7952 0.00000 221 5.7953 0.00000 222 5.8989 0.00000 223 5.9260 0.00000 224 5.9723 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.959 -0.001 0.011 -0.008 -0.002 0.024 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.001 -0.001 0.002 0.011 0.000 6.916 0.001 0.001 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.002 10.349 0.001 -0.001 14.567 0.001 -0.001 0.006 0.024 0.001 10.350 0.002 0.001 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.001 -0.005 0.000 0.001 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.010 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.001 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.041 0.002 -0.042 0.024 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.016 0.017 -0.041 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.002 -0.000 0.096 0.004 0.004 -0.010 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.010 -0.042 0.001 0.004 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.024 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.001 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 -0.000 0.020 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.010 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289218 Edisp (eV): -5.21221 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78573.54683 78721.03847-85237.14554 -295.85627 557.82063 105.78294 Hartree 83377.89480 83628.80137-77668.23410 -113.73822 255.50010 82.22342 E(xc) -1469.91119 -1470.44848 -1472.72501 -1.01409 1.59069 0.16707 Local ************************158569.25236 363.85589 -736.67240 -188.82179 n-local -844.25813 -838.23962 -852.19584 -2.17736 2.34327 0.88569 augment 206.22953 211.51768 218.18140 2.90174 -5.09673 0.17019 Kinetic 6056.00239 6118.31450 6233.20399 45.44109 -75.39114 0.16418 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69980 -6.74821 -5.78556 0.05006 0.15709 -0.03403 ------------------------------------------------------------------------------------- Total 2.57286 -3.05933 -2.70966 -0.53715 0.25152 0.53768 in kB 2.22089 -2.64082 -2.33898 -0.46367 0.21711 0.46413 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.396E+01 -.179E+01 0.148E+03 -.309E+01 0.189E+01 -.149E+03 -.871E+00 -.872E-01 0.142E+01 0.493E-04 -.446E-03 0.200E-02 0.396E+01 -.180E+01 0.148E+03 -.309E+01 0.189E+01 -.149E+03 -.871E+00 -.872E-01 0.142E+01 -.204E-03 0.970E-03 0.214E-02 0.343E+01 -.108E+01 -.281E+03 -.365E+01 0.616E+00 0.279E+03 0.220E+00 0.474E+00 0.124E+01 0.458E-03 -.197E-03 0.425E-02 0.343E+01 -.108E+01 -.281E+03 -.365E+01 0.616E+00 0.279E+03 0.220E+00 0.474E+00 0.124E+01 0.456E-03 -.168E-03 0.426E-02 -.361E+01 -.132E+02 -.286E+03 0.298E+01 0.147E+02 0.280E+03 0.669E+00 -.156E+01 0.532E+01 -.174E-02 -.152E-02 0.131E-01 0.383E+01 0.665E+01 0.992E+03 -.544E+01 -.906E+01 -.998E+03 0.161E+01 0.237E+01 0.621E+01 0.330E-02 0.894E-03 0.804E-02 -.361E+01 -.132E+02 -.286E+03 0.298E+01 0.147E+02 0.280E+03 0.669E+00 -.156E+01 0.532E+01 -.169E-02 -.129E-02 0.134E-01 0.383E+01 0.665E+01 0.992E+03 -.544E+01 -.906E+01 -.998E+03 0.161E+01 0.237E+01 0.621E+01 0.378E-02 0.111E-02 -.929E-03 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.193E+03 -.358E+02 0.213E+02 0.828E+01 0.105E-02 0.147E-02 0.863E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.277E-02 0.232E-03 -.878E-03 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.193E+03 -.358E+02 0.213E+02 0.828E+01 0.107E-02 0.142E-02 0.828E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.815E-02 0.894E-02 -.222E-03 -.340E+02 -.104E+03 -.824E+03 0.379E+02 0.117E+03 0.856E+03 -.385E+01 -.133E+02 -.319E+02 -.871E-03 0.516E-02 0.133E-01 -.151E+01 0.219E+03 0.127E+04 0.159E+01 -.258E+03 -.131E+04 -.673E-01 0.388E+02 0.373E+02 0.256E-02 -.100E-01 -.609E-02 -.340E+02 -.104E+03 -.824E+03 0.379E+02 0.117E+03 0.856E+03 -.385E+01 -.133E+02 -.319E+02 -.859E-03 0.530E-02 0.134E-01 -.151E+01 0.219E+03 0.127E+04 0.159E+01 -.258E+03 -.131E+04 -.673E-01 0.388E+02 0.373E+02 0.268E-02 -.861E-03 -.218E-02 0.545E+01 -.186E+03 0.848E+02 -.729E+01 0.222E+03 -.120E+03 0.186E+01 -.361E+02 0.348E+02 0.473E-04 -.199E-03 0.633E-02 0.575E+02 0.113E+03 0.501E+03 -.635E+02 -.127E+03 -.471E+03 0.609E+01 0.141E+02 -.298E+02 -.576E-03 -.484E-02 0.151E-01 0.545E+01 -.186E+03 0.848E+02 -.729E+01 0.222E+03 -.120E+03 0.186E+01 -.361E+02 0.348E+02 0.164E-03 0.501E-03 0.644E-02 0.575E+02 0.113E+03 0.501E+03 -.635E+02 -.127E+03 -.471E+03 0.609E+01 0.141E+02 -.298E+02 0.109E-02 0.831E-03 0.528E-02 0.176E+03 0.144E+03 -.258E+03 -.209E+03 -.171E+03 0.254E+03 0.327E+02 0.269E+02 0.452E+01 0.266E-02 0.496E-02 0.111E-01 -.247E+03 -.909E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.646E+01 0.618E-02 0.462E-02 0.221E-02 0.176E+03 0.144E+03 -.258E+03 -.209E+03 -.171E+03 0.254E+03 0.327E+02 0.269E+02 0.452E+01 0.272E-02 0.498E-02 0.115E-01 -.247E+03 -.909E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.179E+02 0.646E+01 -.163E-03 -.654E-03 0.205E-04 -.218E+02 -.235E+02 0.233E+03 0.133E+02 0.247E+02 -.272E+03 0.851E+01 -.125E+01 0.390E+02 -.663E-02 0.102E-02 0.145E-01 0.258E+02 0.378E+02 0.575E+03 -.195E+02 -.482E+02 -.548E+03 -.631E+01 0.104E+02 -.270E+02 -.542E-02 -.254E-02 0.645E-02 -.218E+02 -.235E+02 0.233E+03 0.133E+02 0.247E+02 -.272E+03 0.851E+01 -.125E+01 0.390E+02 -.627E-02 0.249E-02 0.137E-01 0.258E+02 0.378E+02 0.575E+03 -.195E+02 -.482E+02 -.548E+03 -.631E+01 0.104E+02 -.270E+02 -.872E-02 0.419E-02 0.771E-02 -.306E+02 0.326E+02 0.632E+02 0.684E+02 -.485E+02 -.489E+02 -.378E+02 0.159E+02 -.143E+02 -.745E-02 0.563E-02 0.314E-02 0.523E+02 -.597E+02 0.787E+03 -.785E+02 0.714E+02 -.780E+03 0.262E+02 -.116E+02 -.671E+01 0.256E-02 0.349E-02 0.101E-01 -.306E+02 0.326E+02 0.632E+02 0.684E+02 -.485E+02 -.489E+02 -.378E+02 0.159E+02 -.143E+02 -.712E-02 0.424E-02 0.345E-02 0.523E+02 -.597E+02 0.787E+03 -.785E+02 0.714E+02 -.780E+03 0.262E+02 -.116E+02 -.671E+01 -.357E-03 -.606E-02 0.107E-01 0.459E+02 -.221E+02 0.195E+03 -.665E+02 0.386E+02 -.168E+03 0.206E+02 -.165E+02 -.271E+02 -.451E-03 -.313E-02 0.131E-01 -.504E+02 -.696E+01 0.497E+03 0.353E+02 -.859E+01 -.473E+03 0.151E+02 0.155E+02 -.243E+02 0.272E-02 -.818E-03 0.841E-02 0.459E+02 -.221E+02 0.195E+03 -.665E+02 0.386E+02 -.168E+03 0.206E+02 -.165E+02 -.271E+02 -.458E-03 -.190E-02 0.167E-01 -.504E+02 -.696E+01 0.497E+03 0.353E+02 -.859E+01 -.473E+03 0.151E+02 0.155E+02 -.243E+02 0.295E-03 -.135E-03 0.436E-02 0.435E+01 -.337E+01 -.748E+03 -.211E+02 0.525E+01 0.775E+03 0.167E+02 -.186E+01 -.275E+02 0.582E-02 -.391E-02 0.151E-01 0.111E+02 0.474E+01 -.108E+04 -.272E+02 0.156E+02 0.110E+04 0.161E+02 -.204E+02 -.270E+02 0.218E-02 0.240E-03 0.179E-01 0.435E+01 -.337E+01 -.748E+03 -.211E+02 0.525E+01 0.775E+03 0.167E+02 -.186E+01 -.275E+02 0.582E-02 -.380E-02 0.150E-01 0.111E+02 0.474E+01 -.108E+04 -.272E+02 0.156E+02 0.110E+04 0.161E+02 -.204E+02 -.270E+02 0.218E-02 0.268E-03 0.179E-01 0.942E+01 0.274E+01 -.809E+03 0.490E+01 -.187E+00 0.836E+03 -.144E+02 -.255E+01 -.279E+02 0.325E-02 0.354E-02 0.112E-01 -.311E+02 0.118E+02 -.105E+04 0.674E+02 -.267E+01 0.106E+04 -.363E+02 -.907E+01 -.503E+01 0.107E-02 -.147E-02 0.875E-02 0.942E+01 0.274E+01 -.809E+03 0.490E+01 -.187E+00 0.836E+03 -.144E+02 -.255E+01 -.279E+02 0.326E-02 0.343E-02 0.113E-01 -.311E+02 0.118E+02 -.105E+04 0.674E+02 -.267E+01 0.106E+04 -.363E+02 -.907E+01 -.503E+01 0.107E-02 -.149E-02 0.870E-02 -.114E+02 -.421E+02 -.109E+04 0.248E+02 0.538E+02 0.105E+04 -.134E+02 -.117E+02 0.378E+02 0.605E-02 -.117E-01 0.128E-01 0.608E+01 0.460E-01 -.432E+03 -.561E+01 0.880E+01 0.459E+03 -.475E+00 -.888E+01 -.275E+02 0.293E-02 0.134E-03 0.570E-02 -.114E+02 -.421E+02 -.109E+04 0.248E+02 0.538E+02 0.105E+04 -.134E+02 -.117E+02 0.378E+02 0.605E-02 -.117E-01 0.128E-01 0.608E+01 0.462E-01 -.432E+03 -.561E+01 0.880E+01 0.459E+03 -.475E+00 -.888E+01 -.275E+02 0.296E-02 -.294E-04 0.546E-02 0.116E+02 -.460E+02 -.285E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.558E+01 -.570E+01 0.159E-05 -.242E-05 0.163E-02 0.250E+01 0.176E+02 0.173E+03 -.604E+00 -.207E+02 -.178E+03 -.191E+01 0.308E+01 0.499E+01 0.177E-04 -.526E-03 0.470E-03 0.116E+02 -.460E+02 -.285E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.558E+01 -.570E+01 0.262E-04 0.936E-04 0.149E-02 0.250E+01 0.176E+02 0.173E+03 -.604E+00 -.207E+02 -.178E+03 -.191E+01 0.308E+01 0.499E+01 -.129E-02 0.117E-02 0.138E-02 -.453E+02 0.340E+02 -.158E+01 0.508E+02 -.391E+02 0.500E+01 -.546E+01 0.509E+01 -.338E+01 -.447E-04 -.722E-04 0.183E-02 0.365E+02 -.210E+02 0.126E+03 -.412E+02 0.258E+02 -.128E+03 0.476E+01 -.484E+01 0.183E+01 0.308E-03 -.110E-02 0.152E-02 -.453E+02 0.340E+02 -.158E+01 0.508E+02 -.391E+02 0.500E+01 -.546E+01 0.509E+01 -.338E+01 0.153E-04 0.160E-03 0.177E-02 0.365E+02 -.210E+02 0.126E+03 -.412E+02 0.258E+02 -.128E+03 0.476E+01 -.484E+01 0.183E+01 -.786E-04 0.277E-03 0.837E-03 0.573E+02 0.400E+02 0.582E+02 -.635E+02 -.443E+02 -.618E+02 0.614E+01 0.431E+01 0.355E+01 -.246E-03 0.373E-03 0.112E-02 -.375E+02 -.216E+02 0.117E+03 0.438E+02 0.251E+02 -.117E+03 -.638E+01 -.351E+01 -.653E+00 0.167E-03 0.381E-03 0.580E-03 0.573E+02 0.400E+02 0.582E+02 -.635E+02 -.443E+02 -.618E+02 0.614E+01 0.431E+01 0.355E+01 -.184E-03 0.673E-04 0.114E-02 -.375E+02 -.216E+02 0.117E+03 0.438E+02 0.251E+02 -.117E+03 -.638E+01 -.351E+01 -.653E+00 -.677E-03 -.995E-03 0.131E-02 0.304E+02 -.639E+02 0.290E+01 -.332E+02 0.715E+02 -.179E+01 0.281E+01 -.769E+01 -.110E+01 -.150E-03 0.274E-03 0.124E-02 -.125E+02 0.275E+02 0.191E+03 0.134E+02 -.334E+02 -.195E+03 -.898E+00 0.599E+01 0.434E+01 0.681E-03 0.131E-02 0.466E-03 0.304E+02 -.639E+02 0.290E+01 -.332E+02 0.715E+02 -.179E+01 0.281E+01 -.769E+01 -.110E+01 -.103E-03 0.113E-03 0.142E-02 -.125E+02 0.275E+02 0.191E+03 0.134E+02 -.334E+02 -.195E+03 -.898E+00 0.599E+01 0.434E+01 -.599E-04 -.115E-02 0.375E-03 -.673E+02 -.439E+01 0.604E+02 0.749E+02 0.396E+01 -.622E+02 -.765E+01 0.421E+00 0.178E+01 0.203E-03 -.397E-03 0.112E-02 -.247E+01 -.301E+01 0.157E+03 -.362E+00 0.353E+01 -.161E+03 0.285E+01 -.509E+00 0.454E+01 0.919E-03 -.966E-04 0.145E-02 -.673E+02 -.439E+01 0.604E+02 0.749E+02 0.396E+01 -.622E+02 -.765E+01 0.421E+00 0.178E+01 0.350E-03 -.165E-03 0.179E-02 -.247E+01 -.301E+01 0.157E+03 -.362E+00 0.353E+01 -.161E+03 0.285E+01 -.509E+00 0.454E+01 -.288E-03 0.316E-04 -.141E-04 0.303E+02 0.355E+02 0.836E+02 -.328E+02 -.401E+02 -.876E+02 0.248E+01 0.458E+01 0.407E+01 0.496E-04 -.180E-03 0.108E-02 -.608E+02 -.395E+02 0.106E+03 0.675E+02 0.438E+02 -.107E+03 -.676E+01 -.427E+01 0.116E+01 0.142E-03 0.218E-03 0.114E-02 0.303E+02 0.355E+02 0.836E+02 -.328E+02 -.401E+02 -.876E+02 0.248E+01 0.458E+01 0.407E+01 -.431E-04 -.211E-03 0.209E-02 -.608E+02 -.395E+02 0.106E+03 0.675E+02 0.438E+02 -.107E+03 -.676E+01 -.427E+01 0.116E+01 0.411E-04 0.169E-04 0.685E-03 0.511E+01 -.163E+02 -.434E+02 -.642E+01 0.203E+02 0.380E+02 0.134E+01 -.388E+01 0.541E+01 0.232E-03 -.893E-04 0.231E-02 0.161E+02 0.683E+02 -.157E+03 -.169E+02 -.759E+02 0.156E+03 0.813E+00 0.761E+01 0.165E+01 0.143E-03 0.328E-03 0.213E-02 0.511E+01 -.163E+02 -.434E+02 -.642E+01 0.203E+02 0.380E+02 0.134E+01 -.388E+01 0.541E+01 0.233E-03 -.676E-04 0.228E-02 0.161E+02 0.683E+02 -.157E+03 -.169E+02 -.759E+02 0.156E+03 0.813E+00 0.761E+01 0.165E+01 0.144E-03 0.327E-03 0.214E-02 -.493E+02 0.146E+02 -.986E+02 0.553E+02 -.185E+02 0.969E+02 -.603E+01 0.387E+01 0.160E+01 0.615E-04 -.168E-03 0.249E-02 -.482E+02 -.137E+02 -.138E+03 0.539E+02 0.156E+02 0.134E+03 -.573E+01 -.195E+01 0.384E+01 -.963E-04 -.424E-04 0.237E-02 -.493E+02 0.146E+02 -.986E+02 0.553E+02 -.185E+02 0.969E+02 -.603E+01 0.387E+01 0.160E+01 0.639E-04 -.144E-03 0.249E-02 -.482E+02 -.137E+02 -.138E+03 0.539E+02 0.156E+02 0.134E+03 -.573E+01 -.195E+01 0.384E+01 -.952E-04 -.347E-04 0.238E-02 0.432E+02 0.198E+02 -.111E+03 -.488E+02 -.238E+02 0.109E+03 0.561E+01 0.400E+01 0.155E+01 -.410E-03 -.533E-04 0.207E-02 0.700E+02 -.250E+02 -.218E+03 -.772E+02 0.275E+02 0.222E+03 0.713E+01 -.251E+01 -.362E+01 -.135E-03 -.301E-03 0.126E-02 0.432E+02 0.198E+02 -.111E+03 -.488E+02 -.238E+02 0.109E+03 0.561E+01 0.400E+01 0.155E+01 -.409E-03 -.751E-04 0.208E-02 0.700E+02 -.250E+02 -.218E+03 -.772E+02 0.275E+02 0.222E+03 0.713E+01 -.251E+01 -.362E+01 -.135E-03 -.304E-03 0.126E-02 -.343E+01 -.176E+02 -.518E+02 0.452E+01 0.217E+02 0.464E+02 -.113E+01 -.404E+01 0.541E+01 -.128E-04 0.139E-03 0.248E-02 0.651E+01 0.472E+02 -.129E+03 -.829E+01 -.531E+02 0.125E+03 0.175E+01 0.583E+01 0.399E+01 0.301E-04 -.353E-04 0.195E-02 -.343E+01 -.176E+02 -.518E+02 0.452E+01 0.217E+02 0.464E+02 -.113E+01 -.404E+01 0.541E+01 -.953E-05 0.118E-03 0.251E-02 0.651E+01 0.472E+02 -.129E+03 -.829E+01 -.531E+02 0.125E+03 0.175E+01 0.583E+01 0.399E+01 0.310E-04 -.333E-04 0.194E-02 0.683E+02 -.338E+02 -.223E+03 -.751E+02 0.371E+02 0.227E+03 0.673E+01 -.320E+01 -.386E+01 0.232E-03 -.304E-03 0.814E-03 0.388E+02 0.224E+01 -.339E+01 -.453E+02 -.283E+01 -.126E+01 0.652E+01 0.560E+00 0.464E+01 0.295E-03 -.118E-03 0.190E-02 0.683E+02 -.338E+02 -.223E+03 -.751E+02 0.371E+02 0.227E+03 0.673E+01 -.320E+01 -.386E+01 0.232E-03 -.306E-03 0.815E-03 0.388E+02 0.224E+01 -.339E+01 -.453E+02 -.283E+01 -.126E+01 0.652E+01 0.560E+00 0.464E+01 0.305E-03 -.155E-03 0.185E-02 -.439E+02 0.440E+02 -.238E+03 0.483E+02 -.489E+02 0.243E+03 -.435E+01 0.489E+01 -.521E+01 -.144E-03 0.286E-03 -.294E-03 -.323E+02 0.211E+02 -.113E+02 0.386E+02 -.236E+02 0.751E+01 -.626E+01 0.253E+01 0.381E+01 -.100E-03 -.274E-04 0.201E-02 -.439E+02 0.440E+02 -.238E+03 0.483E+02 -.489E+02 0.243E+03 -.435E+01 0.489E+01 -.521E+01 -.144E-03 0.288E-03 -.293E-03 -.323E+02 0.211E+02 -.113E+02 0.386E+02 -.236E+02 0.751E+01 -.626E+01 0.253E+01 0.381E+01 -.101E-03 -.600E-06 0.207E-02 ----------------------------------------------------------------------------------------------- 0.164E+02 0.518E+02 0.893E+02 0.199E-12 -.504E-12 -.124E-11 -.164E+02 -.518E+02 -.898E+02 0.166E-01 0.778E-04 0.464E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11271 -0.10823 15.10916 0.023506 0.006864 0.014729 3.49253 4.84207 15.10916 0.023506 0.006864 0.014729 6.87967 9.09859 21.20985 0.001515 -0.007013 -0.033387 3.27443 4.14830 21.20985 0.001515 -0.007013 -0.033387 3.13061 8.12717 18.87569 0.045579 -0.010720 -0.072712 3.86410 1.65060 12.58188 -0.003655 -0.033189 0.012496 6.73585 3.17688 18.87569 0.045579 -0.010720 -0.072712 0.25887 6.60090 12.58188 -0.003655 -0.033189 0.012496 0.77334 2.37360 18.71358 0.018976 -0.022204 -0.004848 6.42297 7.62653 12.38629 0.004262 0.011585 -0.003195 4.37858 7.32389 18.71358 0.018976 -0.022204 -0.004848 2.81773 2.67624 12.38629 0.004262 0.011585 -0.003195 3.19407 8.78417 20.27845 -0.013353 0.019794 0.056649 3.86454 0.59331 11.60180 0.008200 0.014361 -0.011017 6.79931 3.83387 20.27845 -0.013353 0.019794 0.056649 0.25931 5.54360 11.60180 0.008200 0.014361 -0.011017 3.01954 9.16717 17.87854 0.015499 -0.014095 0.019043 3.62341 1.01643 13.99992 0.022232 0.019055 0.042267 6.62478 4.21687 17.87854 0.015499 -0.014095 0.019043 0.01818 5.96673 13.99992 0.022232 0.019055 0.042267 1.97204 7.18830 18.89744 -0.005983 0.034599 -0.040046 5.21133 2.33699 12.69501 -0.041975 -0.002222 -0.021677 5.57728 2.23800 18.89744 -0.005983 0.034599 -0.040046 1.60610 7.28728 12.69501 -0.041975 -0.002222 -0.021677 1.31812 0.78199 16.37391 -0.003313 -0.021562 -0.034459 5.37936 8.91682 14.33139 -0.011519 0.035169 -0.056339 4.92336 5.73228 16.37391 -0.003313 -0.021562 -0.034459 1.77413 3.96652 14.33139 -0.011519 0.035169 -0.056339 2.12668 4.94951 16.87195 -0.041992 0.048727 0.010268 4.84825 4.77646 13.67227 -0.008399 -0.011680 0.004999 5.73191 -0.00079 16.87195 -0.041992 0.048727 0.010268 1.24301 9.72675 13.67227 -0.008399 -0.011680 0.004999 0.55229 7.83054 15.80238 -0.024816 -0.012469 0.023879 6.62442 1.92882 14.74187 0.001198 -0.002309 0.014930 4.15752 2.88024 15.80238 -0.024816 -0.012469 0.023879 3.01919 6.87912 14.74187 0.001198 -0.002309 0.014930 1.14397 0.60340 20.59245 0.009800 0.005123 -0.040419 1.27880 7.92784 21.91781 0.015513 -0.002768 0.005576 4.74920 5.55370 20.59245 0.009800 0.005123 -0.040419 4.88404 2.97754 21.91781 0.015513 -0.002768 0.005576 1.67872 5.39702 20.77763 -0.037338 0.001475 -0.010949 1.96483 2.72612 22.07576 0.039822 0.022057 0.030411 5.28396 0.44672 20.77763 -0.037338 0.001475 -0.010949 5.57006 7.67641 22.07576 0.039822 0.022057 0.030411 3.41896 5.11074 23.12704 -0.002735 -0.036325 0.014050 3.20285 3.22067 19.44680 -0.001060 -0.015404 -0.017938 7.02419 0.16044 23.12704 -0.002735 -0.036325 0.014050 6.80808 8.17096 19.44680 -0.001060 -0.015404 -0.017938 1.06091 1.42372 17.06099 -0.035691 0.005166 0.027476 5.70463 8.40867 13.49355 -0.010931 -0.015289 0.014882 4.66615 6.37402 17.06099 -0.035691 0.005166 0.027476 2.09940 3.45838 13.49355 -0.010931 -0.015289 0.014882 1.96423 0.18390 16.80079 0.000605 -0.001141 0.016622 4.70406 9.61614 14.05683 0.027649 -0.040414 0.011897 5.56947 5.13419 16.80079 0.000605 -0.001141 0.016622 1.09883 4.66584 14.05683 0.027649 -0.040414 0.011897 1.38849 4.46139 16.45526 -0.004388 -0.020376 -0.015668 5.72799 5.24329 13.75842 -0.019401 -0.020905 0.021827 4.99373 9.41168 16.45526 -0.004388 -0.020376 -0.015668 2.12276 0.29300 13.75842 -0.019401 -0.020905 0.021827 1.77547 5.85492 16.99177 0.002794 -0.023173 -0.031962 4.98401 3.96763 13.10309 0.010631 0.037830 0.016731 5.38070 0.90462 16.99177 0.002794 -0.023173 -0.031962 1.37878 8.91792 13.10309 0.010631 0.037830 0.016731 1.51280 7.77467 15.57387 -0.000103 0.010341 -0.029874 6.06855 2.04415 13.85628 0.007097 -0.000810 -0.011932 5.11803 2.82437 15.57387 -0.000103 0.010341 -0.029874 2.46332 6.99444 13.85628 0.007097 -0.000810 -0.011932 0.18990 7.12243 15.15805 -0.009573 -0.012685 0.015588 0.23445 2.44931 14.59132 -0.005598 -0.000509 -0.013025 3.79513 2.17214 15.15805 -0.009573 -0.012685 0.015588 3.83969 7.39961 14.59132 -0.005598 -0.000509 -0.013025 0.95129 1.18161 19.77972 0.021777 0.034644 -0.003307 1.18296 6.96783 21.69760 0.006373 0.001522 -0.011150 4.55653 6.13191 19.77972 0.021777 0.034644 -0.003307 4.78820 2.01753 21.69760 0.006373 0.001522 -0.011150 1.96284 0.07460 20.36382 0.022241 0.008671 -0.039762 2.07890 8.18923 21.36661 -0.002201 -0.001586 0.032094 5.56807 5.02490 20.36382 0.022241 0.008671 -0.039762 5.68414 3.23893 21.36661 -0.002201 -0.001586 0.032094 0.87935 4.82957 20.54135 -0.011222 -0.015963 0.000957 1.13197 3.01073 22.48698 -0.004372 0.027329 -0.003136 4.48458 -0.12073 20.54135 -0.011222 -0.015963 0.000957 4.73721 7.96102 22.48698 -0.004372 0.027329 -0.003136 1.83822 5.99470 19.97258 -0.018629 0.014285 0.046057 1.70318 1.92834 21.52592 -0.002942 -0.042334 -0.003127 5.44346 1.04440 19.97258 -0.018629 0.014285 0.046057 5.30841 6.87863 21.52592 -0.002942 -0.042334 -0.003127 2.64217 5.46302 23.59506 -0.012852 0.015571 0.023301 2.40697 3.14701 18.87103 0.010419 -0.013203 0.016364 6.24741 0.51273 23.59506 -0.012852 0.015571 0.023301 6.01220 8.09731 18.87103 0.010419 -0.013203 0.016364 0.29840 -0.40519 23.75635 -0.014292 -0.000251 0.002167 0.39362 7.84683 18.95437 0.032643 0.026430 0.014668 3.90363 4.54510 23.75635 -0.014292 -0.000251 0.002167 3.99885 2.89654 18.95437 0.032643 0.026430 0.014668 ----------------------------------------------------------------------------------- total drift: -0.004668 0.000642 -0.006942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5520000028 eV energy without entropy= -504.5363075377 energy(sigma->0) = -504.54415377 d Force = 0.3714380E-02[ 0.264E-02, 0.478E-02] d Energy = 0.3724918E-02-0.105E-04 d Force =-0.4520611E+01[-0.450E+01,-0.454E+01] d Ewald =-0.4520603E+01-0.757E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003725 1 .order -0.003714 -0.004785 -0.002644 (g-gl).g = 0.133E-01 g.g = 0.137E-01 gl.gl = 0.124E-01 g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho =-0.201E-04 gamma = 1.07944 trial = 0.34890 opt step = 0.77975 (harmonic = 0.77975) maximal distance =0.01167704 next E = -504.553622 (d E = -0.00535) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1567238E-02 (-0.2559670E+00) number of electron 319.9999998 magnetization augmentation part 24.2812741 magnetization free energy = -0.499338228749E+03 energy without entropy= -0.499322407226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4632834E-02 (-0.5092952E-02) number of electron 319.9999998 magnetization augmentation part 24.2837913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 1.0164 free energy = -0.499342861583E+03 energy without entropy= -0.499327582939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2144379E-03 (-0.4699038E-03) number of electron 319.9999998 magnetization augmentation part 24.2749724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 1.0964 0.3921 free energy = -0.499343076021E+03 energy without entropy= -0.499325700373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1375080E-03 (-0.1186598E-02) number of electron 319.9999998 magnetization augmentation part 24.2890988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 2.0446 0.9613 0.2029 free energy = -0.499342938513E+03 energy without entropy= -0.499329289349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2121320E-03 (-0.5247897E-04) number of electron 319.9999998 magnetization augmentation part 24.2788115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.1279 0.9583 0.2273 0.2273 free energy = -0.499342726381E+03 energy without entropy= -0.499326123122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1443730E-03 (-0.7901516E-04) number of electron 319.9999998 magnetization augmentation part 24.2855236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 2.3070 1.0055 1.0055 0.2058 0.1861 free energy = -0.499342582008E+03 energy without entropy= -0.499327677275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2613663E-04 (-0.7874715E-05) number of electron 319.9999998 magnetization augmentation part 24.2824644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 2.4009 1.1801 1.1801 0.7897 0.2086 0.1847 free energy = -0.499342555871E+03 energy without entropy= -0.499326797226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2209563E-06 (-0.1567347E-05) number of electron 319.9999998 magnetization augmentation part 24.2824644 magnetization free energy = -0.499342555650E+03 energy without entropy= -0.499326819683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5538 2 -41.5538 3 -44.5207 4 -44.5207 5 -99.8420 6 -96.0133 7 -99.8420 8 -96.0136 9 -79.5909 10 -75.6993 11 -79.5909 12 -75.6989 13 -79.8461 14 -75.3291 15 -79.8461 16 -75.3300 17 -79.1613 18 -76.1493 19 -79.1613 20 -76.1492 21 -79.5603 22 -75.9586 23 -79.5603 24 -75.9588 25 -78.3430 26 -77.0655 27 -78.3430 28 -77.0655 29 -78.6946 30 -76.5027 31 -78.6947 32 -76.5029 33 -77.4761 34 -77.3890 35 -77.4762 36 -77.3888 37 -80.5577 38 -80.5972 39 -80.5577 40 -80.5972 41 -80.4663 42 -80.8176 43 -80.4663 44 -80.8176 45 -81.7457 46 -79.8141 47 -81.7457 48 -79.8141 49 -42.2924 50 -39.5965 51 -42.2924 52 -39.5966 53 -42.0850 54 -40.1440 55 -42.0849 56 -40.1440 57 -42.4078 58 -39.7660 59 -42.4078 60 -39.7660 61 -42.4508 62 -39.6894 63 -42.4508 64 -39.6893 65 -41.1485 66 -39.6253 67 -41.1486 68 -39.6251 69 -40.2240 70 -41.1390 71 -40.2241 72 -41.1388 73 -43.3700 74 -44.1491 75 -43.3700 76 -44.1491 77 -43.8095 78 -43.7664 79 -43.8095 80 -43.7664 81 -43.5425 82 -44.9262 83 -43.5425 84 -44.9262 85 -43.3865 86 -43.8140 87 -43.3865 88 -43.8140 89 -45.5967 90 -43.2055 91 -45.5967 92 -43.2054 93 -45.4858 94 -43.1019 95 -45.4858 96 -43.1019 E-fermi : -1.8429 XC(G=0): -4.3150 alpha+bet : -3.1374 Fermi energy: -1.8429161872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2821 2.00000 2 -28.2653 2.00000 3 -26.4223 2.00000 4 -26.4154 2.00000 5 -25.6146 2.00000 6 -25.5713 2.00000 7 -25.3723 2.00000 8 -25.3446 2.00000 9 -25.2105 2.00000 10 -25.0382 2.00000 11 -24.9259 2.00000 12 -24.9116 2.00000 13 -24.4780 2.00000 14 -24.4721 2.00000 15 -24.4273 2.00000 16 -24.4074 2.00000 17 -24.1167 2.00000 18 -24.1126 2.00000 19 -24.1003 2.00000 20 -24.0857 2.00000 21 -23.9489 2.00000 22 -23.8404 2.00000 23 -23.4286 2.00000 24 -23.4158 2.00000 25 -23.1057 2.00000 26 -23.0898 2.00000 27 -22.1748 2.00000 28 -22.1667 2.00000 29 -21.8297 2.00000 30 -21.8280 2.00000 31 -21.5867 2.00000 32 -21.5030 2.00000 33 -21.1907 2.00000 34 -21.0950 2.00000 35 -20.3427 2.00000 36 -20.3166 2.00000 37 -20.2689 2.00000 38 -20.2314 2.00000 39 -20.1207 2.00000 40 -20.0245 2.00000 41 -14.6204 2.00000 42 -14.3123 2.00000 43 -14.2938 2.00000 44 -14.1895 2.00000 45 -13.6321 2.00000 46 -13.4708 2.00000 47 -13.2784 2.00000 48 -13.2086 2.00000 49 -13.1279 2.00000 50 -12.8240 2.00000 51 -12.7594 2.00000 52 -12.6357 2.00000 53 -12.5401 2.00000 54 -12.5084 2.00000 55 -11.8779 2.00000 56 -11.6957 2.00000 57 -11.5684 2.00000 58 -11.4470 2.00000 59 -11.3707 2.00000 60 -11.3422 2.00000 61 -11.2812 2.00000 62 -11.2272 2.00000 63 -11.1402 2.00000 64 -10.9676 2.00000 65 -10.8300 2.00000 66 -10.8266 2.00000 67 -10.6069 2.00000 68 -10.5856 2.00000 69 -10.4706 2.00000 70 -10.3196 2.00000 71 -10.2050 2.00000 72 -10.0818 2.00000 73 -10.0050 2.00000 74 -9.9627 2.00000 75 -9.9214 2.00000 76 -9.8952 2.00000 77 -9.8948 2.00000 78 -9.7422 2.00000 79 -9.6169 2.00000 80 -9.5949 2.00000 81 -9.5718 2.00000 82 -9.4688 2.00000 83 -9.4317 2.00000 84 -9.3764 2.00000 85 -9.1395 2.00000 86 -8.6676 2.00000 87 -8.6471 2.00000 88 -8.5146 2.00000 89 -8.5015 2.00000 90 -8.3800 2.00000 91 -8.3337 2.00000 92 -8.2936 2.00000 93 -8.2282 2.00000 94 -8.1893 2.00000 95 -8.1509 2.00000 96 -8.1246 2.00000 97 -8.0267 2.00000 98 -7.9959 2.00000 99 -7.8773 2.00000 100 -7.8019 2.00000 101 -7.7767 2.00000 102 -7.7543 2.00000 103 -7.7063 2.00000 104 -7.7024 2.00000 105 -7.6367 2.00000 106 -7.6278 2.00000 107 -7.6180 2.00000 108 -7.5533 2.00000 109 -7.5530 2.00000 110 -7.5077 2.00000 111 -7.4908 2.00000 112 -7.4620 2.00000 113 -7.4554 2.00000 114 -7.2362 2.00000 115 -7.0951 2.00000 116 -6.9477 2.00000 117 -6.7878 2.00000 118 -6.7722 2.00000 119 -6.7034 2.00000 120 -6.6799 2.00000 121 -6.6252 2.00000 122 -6.6006 2.00000 123 -6.4932 2.00000 124 -6.4102 2.00000 125 -6.2792 2.00000 126 -6.0910 2.00000 127 -6.0188 2.00000 128 -5.9762 2.00000 129 -5.8841 2.00000 130 -5.8823 2.00000 131 -5.8514 2.00000 132 -5.7766 2.00000 133 -5.4951 2.00000 134 -5.4141 2.00000 135 -5.2179 2.00000 136 -5.2070 2.00000 137 -4.9926 2.00000 138 -4.9400 2.00000 139 -4.8690 2.00000 140 -4.7153 2.00000 141 -4.5667 2.00000 142 -4.4349 2.00000 143 -4.4010 2.00000 144 -4.3180 2.00000 145 -4.2252 2.00000 146 -4.1748 2.00000 147 -3.9382 2.00000 148 -3.9038 2.00000 149 -3.7700 2.00000 150 -3.7674 2.00000 151 -3.6733 2.00000 152 -3.6712 2.00000 153 -3.4339 2.00000 154 -3.3764 2.00000 155 -2.4754 2.00000 156 -2.3931 2.00000 157 -2.2080 2.00000 158 -2.1219 2.00000 159 -1.9198 1.97038 160 -1.8876 1.79378 161 -1.8380 0.88932 162 -0.6690 0.00000 163 -0.0609 0.00000 164 -0.0276 0.00000 165 0.6442 0.00000 166 0.9887 0.00000 167 1.4146 0.00000 168 1.5492 0.00000 169 1.7256 0.00000 170 1.7720 0.00000 171 2.0551 0.00000 172 2.1331 0.00000 173 2.4162 0.00000 174 2.4717 0.00000 175 2.6549 0.00000 176 2.6875 0.00000 177 2.7779 0.00000 178 2.8514 0.00000 179 2.9892 0.00000 180 3.0669 0.00000 181 3.0875 0.00000 182 3.1584 0.00000 183 3.1707 0.00000 184 3.3430 0.00000 185 3.3622 0.00000 186 3.4939 0.00000 187 3.5193 0.00000 188 3.6039 0.00000 189 3.6308 0.00000 190 3.7873 0.00000 191 3.8068 0.00000 192 4.0043 0.00000 193 4.0267 0.00000 194 4.1688 0.00000 195 4.2135 0.00000 196 4.2305 0.00000 197 4.2676 0.00000 198 4.3732 0.00000 199 4.4959 0.00000 200 4.5130 0.00000 201 4.6311 0.00000 202 4.7473 0.00000 203 4.9302 0.00000 204 4.9546 0.00000 205 4.9863 0.00000 206 5.0136 0.00000 207 5.1021 0.00000 208 5.1916 0.00000 209 5.3062 0.00000 210 5.3351 0.00000 211 5.3722 0.00000 212 5.4156 0.00000 213 5.4956 0.00000 214 5.5740 0.00000 215 5.5844 0.00000 216 5.6511 0.00000 217 5.6696 0.00000 218 5.7147 0.00000 219 5.7941 0.00000 220 5.8143 0.00000 221 5.8403 0.00000 222 5.9108 0.00000 223 5.9440 0.00000 224 6.0160 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2758 2.00000 2 -28.2674 2.00000 3 -26.4204 2.00000 4 -26.4170 2.00000 5 -25.6042 2.00000 6 -25.5826 2.00000 7 -25.3677 2.00000 8 -25.3541 2.00000 9 -25.1699 2.00000 10 -25.0796 2.00000 11 -24.9368 2.00000 12 -24.9283 2.00000 13 -24.5266 2.00000 14 -24.5187 2.00000 15 -24.4216 2.00000 16 -24.4117 2.00000 17 -24.1541 2.00000 18 -24.1473 2.00000 19 -24.0189 2.00000 20 -23.9969 2.00000 21 -23.9025 2.00000 22 -23.8365 2.00000 23 -23.4288 2.00000 24 -23.4223 2.00000 25 -23.1005 2.00000 26 -23.0923 2.00000 27 -22.1703 2.00000 28 -22.1659 2.00000 29 -21.8545 2.00000 30 -21.8518 2.00000 31 -21.5457 2.00000 32 -21.5030 2.00000 33 -21.1636 2.00000 34 -21.1185 2.00000 35 -20.3235 2.00000 36 -20.3125 2.00000 37 -20.2824 2.00000 38 -20.2609 2.00000 39 -20.0875 2.00000 40 -20.0404 2.00000 41 -14.5936 2.00000 42 -14.4094 2.00000 43 -14.3049 2.00000 44 -14.2980 2.00000 45 -13.6242 2.00000 46 -13.5317 2.00000 47 -13.2714 2.00000 48 -13.2206 2.00000 49 -12.9770 2.00000 50 -12.9564 2.00000 51 -12.8564 2.00000 52 -12.7447 2.00000 53 -12.5117 2.00000 54 -12.3601 2.00000 55 -11.8311 2.00000 56 -11.7811 2.00000 57 -11.4914 2.00000 58 -11.4586 2.00000 59 -11.2759 2.00000 60 -11.2530 2.00000 61 -11.1671 2.00000 62 -11.1515 2.00000 63 -11.0520 2.00000 64 -10.9386 2.00000 65 -10.8174 2.00000 66 -10.7213 2.00000 67 -10.7095 2.00000 68 -10.6076 2.00000 69 -10.4965 2.00000 70 -10.3950 2.00000 71 -10.1504 2.00000 72 -10.0514 2.00000 73 -9.9824 2.00000 74 -9.9600 2.00000 75 -9.9475 2.00000 76 -9.8883 2.00000 77 -9.7930 2.00000 78 -9.7714 2.00000 79 -9.6957 2.00000 80 -9.6395 2.00000 81 -9.5347 2.00000 82 -9.4425 2.00000 83 -9.4336 2.00000 84 -9.3439 2.00000 85 -9.1005 2.00000 86 -8.8125 2.00000 87 -8.6326 2.00000 88 -8.5343 2.00000 89 -8.4979 2.00000 90 -8.4017 2.00000 91 -8.3467 2.00000 92 -8.3156 2.00000 93 -8.2151 2.00000 94 -8.1871 2.00000 95 -8.0901 2.00000 96 -8.0698 2.00000 97 -7.9812 2.00000 98 -7.9651 2.00000 99 -7.9328 2.00000 100 -7.8944 2.00000 101 -7.8389 2.00000 102 -7.8208 2.00000 103 -7.7616 2.00000 104 -7.7229 2.00000 105 -7.6964 2.00000 106 -7.6077 2.00000 107 -7.5956 2.00000 108 -7.5565 2.00000 109 -7.5307 2.00000 110 -7.5187 2.00000 111 -7.4624 2.00000 112 -7.4502 2.00000 113 -7.4170 2.00000 114 -7.3533 2.00000 115 -7.0098 2.00000 116 -6.9740 2.00000 117 -6.7842 2.00000 118 -6.7667 2.00000 119 -6.6827 2.00000 120 -6.6546 2.00000 121 -6.6526 2.00000 122 -6.6221 2.00000 123 -6.3800 2.00000 124 -6.3794 2.00000 125 -6.2303 2.00000 126 -6.1356 2.00000 127 -6.0970 2.00000 128 -6.0561 2.00000 129 -5.8959 2.00000 130 -5.8882 2.00000 131 -5.8622 2.00000 132 -5.8608 2.00000 133 -5.5214 2.00000 134 -5.4602 2.00000 135 -5.2096 2.00000 136 -5.1925 2.00000 137 -4.9899 2.00000 138 -4.9695 2.00000 139 -4.8601 2.00000 140 -4.7893 2.00000 141 -4.5241 2.00000 142 -4.4695 2.00000 143 -4.3426 2.00000 144 -4.2997 2.00000 145 -4.2352 2.00000 146 -4.2314 2.00000 147 -3.9261 2.00000 148 -3.9216 2.00000 149 -3.7605 2.00000 150 -3.7500 2.00000 151 -3.6893 2.00000 152 -3.6862 2.00000 153 -3.4103 2.00000 154 -3.3800 2.00000 155 -2.4468 2.00000 156 -2.4066 2.00000 157 -2.1828 2.00000 158 -2.1407 2.00000 159 -1.9180 1.96641 160 -1.9019 1.90480 161 -1.4936 0.00000 162 -0.7389 0.00000 163 -0.0971 0.00000 164 0.2426 0.00000 165 0.4181 0.00000 166 0.8172 0.00000 167 1.1223 0.00000 168 1.4802 0.00000 169 1.5556 0.00000 170 1.8945 0.00000 171 2.1361 0.00000 172 2.3088 0.00000 173 2.3912 0.00000 174 2.5494 0.00000 175 2.6272 0.00000 176 2.7319 0.00000 177 2.8482 0.00000 178 2.8532 0.00000 179 3.0894 0.00000 180 3.1307 0.00000 181 3.2261 0.00000 182 3.2721 0.00000 183 3.3058 0.00000 184 3.3801 0.00000 185 3.3801 0.00000 186 3.4065 0.00000 187 3.5253 0.00000 188 3.6797 0.00000 189 3.7867 0.00000 190 3.8140 0.00000 191 3.8286 0.00000 192 3.9156 0.00000 193 4.0360 0.00000 194 4.1104 0.00000 195 4.1593 0.00000 196 4.3264 0.00000 197 4.4689 0.00000 198 4.4890 0.00000 199 4.5050 0.00000 200 4.5863 0.00000 201 4.6529 0.00000 202 4.6964 0.00000 203 4.7974 0.00000 204 4.8111 0.00000 205 4.8284 0.00000 206 5.0060 0.00000 207 5.0620 0.00000 208 5.1558 0.00000 209 5.1738 0.00000 210 5.2529 0.00000 211 5.3972 0.00000 212 5.4271 0.00000 213 5.4632 0.00000 214 5.5088 0.00000 215 5.5691 0.00000 216 5.6041 0.00000 217 5.6756 0.00000 218 5.7545 0.00000 219 5.8018 0.00000 220 5.8034 0.00000 221 5.9057 0.00000 222 5.9348 0.00000 223 5.9845 0.00000 224 6.0722 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2738 2.00000 2 -28.2738 2.00000 3 -26.4188 2.00000 4 -26.4188 2.00000 5 -25.5900 2.00000 6 -25.5900 2.00000 7 -25.3842 2.00000 8 -25.3842 2.00000 9 -25.0819 2.00000 10 -25.0819 2.00000 11 -24.9412 2.00000 12 -24.9412 2.00000 13 -24.4756 2.00000 14 -24.4756 2.00000 15 -24.4175 2.00000 16 -24.4173 2.00000 17 -24.1187 2.00000 18 -24.1187 2.00000 19 -24.0917 2.00000 20 -24.0917 2.00000 21 -23.8878 2.00000 22 -23.8877 2.00000 23 -23.4225 2.00000 24 -23.4225 2.00000 25 -23.0984 2.00000 26 -23.0984 2.00000 27 -22.1711 2.00000 28 -22.1710 2.00000 29 -21.8295 2.00000 30 -21.8293 2.00000 31 -21.5436 2.00000 32 -21.5436 2.00000 33 -21.1467 2.00000 34 -21.1466 2.00000 35 -20.3267 2.00000 36 -20.3264 2.00000 37 -20.2502 2.00000 38 -20.2501 2.00000 39 -20.0723 2.00000 40 -20.0723 2.00000 41 -14.4617 2.00000 42 -14.4617 2.00000 43 -14.3017 2.00000 44 -14.3017 2.00000 45 -13.3988 2.00000 46 -13.3988 2.00000 47 -13.2919 2.00000 48 -13.2919 2.00000 49 -13.0028 2.00000 50 -13.0028 2.00000 51 -12.7264 2.00000 52 -12.7264 2.00000 53 -12.5834 2.00000 54 -12.5834 2.00000 55 -11.6748 2.00000 56 -11.6748 2.00000 57 -11.5304 2.00000 58 -11.5304 2.00000 59 -11.3641 2.00000 60 -11.3641 2.00000 61 -11.2278 2.00000 62 -11.2278 2.00000 63 -11.0725 2.00000 64 -11.0725 2.00000 65 -10.7680 2.00000 66 -10.7679 2.00000 67 -10.6579 2.00000 68 -10.6579 2.00000 69 -10.5327 2.00000 70 -10.5327 2.00000 71 -10.1005 2.00000 72 -10.1005 2.00000 73 -9.9916 2.00000 74 -9.9915 2.00000 75 -9.8680 2.00000 76 -9.8680 2.00000 77 -9.6768 2.00000 78 -9.6768 2.00000 79 -9.6192 2.00000 80 -9.6192 2.00000 81 -9.5832 2.00000 82 -9.5832 2.00000 83 -9.4401 2.00000 84 -9.4401 2.00000 85 -8.9567 2.00000 86 -8.9566 2.00000 87 -8.5582 2.00000 88 -8.5582 2.00000 89 -8.4004 2.00000 90 -8.4004 2.00000 91 -8.3050 2.00000 92 -8.3050 2.00000 93 -8.2532 2.00000 94 -8.2532 2.00000 95 -8.0968 2.00000 96 -8.0967 2.00000 97 -7.9971 2.00000 98 -7.9971 2.00000 99 -7.8528 2.00000 100 -7.8528 2.00000 101 -7.7839 2.00000 102 -7.7839 2.00000 103 -7.6524 2.00000 104 -7.6524 2.00000 105 -7.6044 2.00000 106 -7.6044 2.00000 107 -7.5635 2.00000 108 -7.5635 2.00000 109 -7.5447 2.00000 110 -7.5447 2.00000 111 -7.5167 2.00000 112 -7.5167 2.00000 113 -7.3610 2.00000 114 -7.3610 2.00000 115 -7.0731 2.00000 116 -7.0731 2.00000 117 -6.8339 2.00000 118 -6.8339 2.00000 119 -6.6603 2.00000 120 -6.6603 2.00000 121 -6.6133 2.00000 122 -6.6132 2.00000 123 -6.4245 2.00000 124 -6.4245 2.00000 125 -6.1230 2.00000 126 -6.1230 2.00000 127 -6.0364 2.00000 128 -6.0364 2.00000 129 -5.8878 2.00000 130 -5.8878 2.00000 131 -5.8147 2.00000 132 -5.8147 2.00000 133 -5.4419 2.00000 134 -5.4419 2.00000 135 -5.2225 2.00000 136 -5.2225 2.00000 137 -4.9633 2.00000 138 -4.9633 2.00000 139 -4.7751 2.00000 140 -4.7751 2.00000 141 -4.4964 2.00000 142 -4.4964 2.00000 143 -4.3530 2.00000 144 -4.3530 2.00000 145 -4.2360 2.00000 146 -4.2360 2.00000 147 -3.9208 2.00000 148 -3.9207 2.00000 149 -3.7432 2.00000 150 -3.7431 2.00000 151 -3.7015 2.00000 152 -3.7014 2.00000 153 -3.4005 2.00000 154 -3.4005 2.00000 155 -2.4293 2.00000 156 -2.4293 2.00000 157 -2.1644 2.00000 158 -2.1642 2.00000 159 -1.9070 1.93009 160 -1.9068 1.92930 161 -1.4447 0.00000 162 -1.4447 0.00000 163 0.3277 0.00000 164 0.3277 0.00000 165 1.0056 0.00000 166 1.0056 0.00000 167 1.1485 0.00000 168 1.1485 0.00000 169 1.6115 0.00000 170 1.6115 0.00000 171 1.9192 0.00000 172 1.9192 0.00000 173 2.4133 0.00000 174 2.4134 0.00000 175 2.7882 0.00000 176 2.7882 0.00000 177 2.9073 0.00000 178 2.9073 0.00000 179 3.1384 0.00000 180 3.1384 0.00000 181 3.1828 0.00000 182 3.1828 0.00000 183 3.2660 0.00000 184 3.2660 0.00000 185 3.4148 0.00000 186 3.4148 0.00000 187 3.6227 0.00000 188 3.6227 0.00000 189 3.7254 0.00000 190 3.7256 0.00000 191 3.9499 0.00000 192 3.9499 0.00000 193 4.2300 0.00000 194 4.2300 0.00000 195 4.2562 0.00000 196 4.2563 0.00000 197 4.3485 0.00000 198 4.3486 0.00000 199 4.4521 0.00000 200 4.4521 0.00000 201 4.6909 0.00000 202 4.6911 0.00000 203 4.7964 0.00000 204 4.7965 0.00000 205 4.9351 0.00000 206 4.9352 0.00000 207 5.0308 0.00000 208 5.0309 0.00000 209 5.0851 0.00000 210 5.0853 0.00000 211 5.2976 0.00000 212 5.2977 0.00000 213 5.4616 0.00000 214 5.4617 0.00000 215 5.6273 0.00000 216 5.6275 0.00000 217 5.6920 0.00000 218 5.6921 0.00000 219 5.7110 0.00000 220 5.7110 0.00000 221 5.8505 0.00000 222 5.8506 0.00000 223 5.9053 0.00000 224 5.9053 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2724 2.00000 2 -28.2707 2.00000 3 -26.4191 2.00000 4 -26.4182 2.00000 5 -25.6002 2.00000 6 -25.5750 2.00000 7 -25.3890 2.00000 8 -25.3889 2.00000 9 -25.0807 2.00000 10 -25.0723 2.00000 11 -24.9814 2.00000 12 -24.9284 2.00000 13 -24.5347 2.00000 14 -24.5244 2.00000 15 -24.4170 2.00000 16 -24.4163 2.00000 17 -24.1541 2.00000 18 -24.1472 2.00000 19 -24.0261 2.00000 20 -23.9793 2.00000 21 -23.9020 2.00000 22 -23.8410 2.00000 23 -23.4260 2.00000 24 -23.4248 2.00000 25 -23.1036 2.00000 26 -23.0895 2.00000 27 -22.1693 2.00000 28 -22.1672 2.00000 29 -21.8609 2.00000 30 -21.8490 2.00000 31 -21.5384 2.00000 32 -21.5006 2.00000 33 -21.1755 2.00000 34 -21.1124 2.00000 35 -20.3227 2.00000 36 -20.3151 2.00000 37 -20.2798 2.00000 38 -20.2639 2.00000 39 -20.0848 2.00000 40 -20.0411 2.00000 41 -14.5479 2.00000 42 -14.4895 2.00000 43 -14.3080 2.00000 44 -14.2965 2.00000 45 -13.5617 2.00000 46 -13.3684 2.00000 47 -13.2911 2.00000 48 -13.2865 2.00000 49 -13.0681 2.00000 50 -13.0084 2.00000 51 -12.8354 2.00000 52 -12.7677 2.00000 53 -12.5418 2.00000 54 -12.3903 2.00000 55 -11.7048 2.00000 56 -11.6314 2.00000 57 -11.5255 2.00000 58 -11.5247 2.00000 59 -11.3661 2.00000 60 -11.2248 2.00000 61 -11.2071 2.00000 62 -11.1208 2.00000 63 -10.9851 2.00000 64 -10.9839 2.00000 65 -10.8145 2.00000 66 -10.7509 2.00000 67 -10.7207 2.00000 68 -10.6012 2.00000 69 -10.5252 2.00000 70 -10.4410 2.00000 71 -10.0827 2.00000 72 -10.0231 2.00000 73 -9.9780 2.00000 74 -9.9585 2.00000 75 -9.9315 2.00000 76 -9.9032 2.00000 77 -9.7912 2.00000 78 -9.7123 2.00000 79 -9.6935 2.00000 80 -9.5897 2.00000 81 -9.5692 2.00000 82 -9.5125 2.00000 83 -9.4279 2.00000 84 -9.3383 2.00000 85 -9.0314 2.00000 86 -9.0167 2.00000 87 -8.6530 2.00000 88 -8.5012 2.00000 89 -8.4621 2.00000 90 -8.4158 2.00000 91 -8.3911 2.00000 92 -8.3113 2.00000 93 -8.1855 2.00000 94 -8.1543 2.00000 95 -8.1332 2.00000 96 -8.0520 2.00000 97 -8.0047 2.00000 98 -7.9685 2.00000 99 -7.9323 2.00000 100 -7.8995 2.00000 101 -7.8161 2.00000 102 -7.7582 2.00000 103 -7.6992 2.00000 104 -7.6788 2.00000 105 -7.6349 2.00000 106 -7.6346 2.00000 107 -7.5674 2.00000 108 -7.5642 2.00000 109 -7.5245 2.00000 110 -7.5174 2.00000 111 -7.4674 2.00000 112 -7.4471 2.00000 113 -7.4072 2.00000 114 -7.3724 2.00000 115 -7.1176 2.00000 116 -7.0572 2.00000 117 -6.8607 2.00000 118 -6.7836 2.00000 119 -6.6669 2.00000 120 -6.6427 2.00000 121 -6.6304 2.00000 122 -6.5511 2.00000 123 -6.4393 2.00000 124 -6.2791 2.00000 125 -6.1996 2.00000 126 -6.1533 2.00000 127 -6.1328 2.00000 128 -6.0855 2.00000 129 -5.9098 2.00000 130 -5.8853 2.00000 131 -5.8575 2.00000 132 -5.8570 2.00000 133 -5.5431 2.00000 134 -5.4174 2.00000 135 -5.1971 2.00000 136 -5.1899 2.00000 137 -4.9764 2.00000 138 -4.9724 2.00000 139 -4.8315 2.00000 140 -4.8287 2.00000 141 -4.5160 2.00000 142 -4.4756 2.00000 143 -4.3612 2.00000 144 -4.3042 2.00000 145 -4.2366 2.00000 146 -4.2136 2.00000 147 -3.9334 2.00000 148 -3.9094 2.00000 149 -3.7804 2.00000 150 -3.7345 2.00000 151 -3.7154 2.00000 152 -3.6785 2.00000 153 -3.3985 2.00000 154 -3.3816 2.00000 155 -2.4615 2.00000 156 -2.4028 2.00000 157 -2.1832 2.00000 158 -2.1320 2.00000 159 -1.9093 1.93943 160 -1.9077 1.93292 161 -1.1825 0.00000 162 -1.1382 0.00000 163 -0.1699 0.00000 164 0.0006 0.00000 165 0.7766 0.00000 166 0.9637 0.00000 167 1.2658 0.00000 168 1.5930 0.00000 169 1.7584 0.00000 170 1.8269 0.00000 171 1.9898 0.00000 172 2.0350 0.00000 173 2.4770 0.00000 174 2.5390 0.00000 175 2.5839 0.00000 176 2.7523 0.00000 177 2.8010 0.00000 178 2.8691 0.00000 179 2.9914 0.00000 180 3.0487 0.00000 181 3.1994 0.00000 182 3.2599 0.00000 183 3.3061 0.00000 184 3.3549 0.00000 185 3.3896 0.00000 186 3.4134 0.00000 187 3.5515 0.00000 188 3.6128 0.00000 189 3.6652 0.00000 190 3.7499 0.00000 191 3.8622 0.00000 192 3.8908 0.00000 193 4.0344 0.00000 194 4.1817 0.00000 195 4.2921 0.00000 196 4.3319 0.00000 197 4.4055 0.00000 198 4.4913 0.00000 199 4.5064 0.00000 200 4.5254 0.00000 201 4.7150 0.00000 202 4.8082 0.00000 203 4.8143 0.00000 204 4.9136 0.00000 205 4.9487 0.00000 206 5.0127 0.00000 207 5.0530 0.00000 208 5.0926 0.00000 209 5.2445 0.00000 210 5.2763 0.00000 211 5.3548 0.00000 212 5.3950 0.00000 213 5.4563 0.00000 214 5.5040 0.00000 215 5.5392 0.00000 216 5.5881 0.00000 217 5.6764 0.00000 218 5.6783 0.00000 219 5.7311 0.00000 220 5.7919 0.00000 221 5.7955 0.00000 222 5.8934 0.00000 223 5.9228 0.00000 224 5.9724 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.958 -0.001 0.011 -0.008 -0.002 0.024 -0.016 -0.000 -0.001 6.915 0.000 -0.000 10.349 0.000 -0.001 0.002 0.011 0.000 6.916 0.001 0.000 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.002 10.349 0.000 -0.001 14.567 0.001 -0.001 0.006 0.024 0.000 10.350 0.002 0.001 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.001 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.041 0.003 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.003 -0.001 0.096 0.004 0.004 -0.010 -0.000 -0.001 -0.001 0.000 0.001 -0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.000 0.019 -0.010 0.024 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289220 Edisp (eV): -5.21106 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78577.56242 78729.58686-85244.18430 -299.30133 559.16912 106.09820 Hartree 83383.57557 83635.66444-77675.03222 -115.62883 256.02509 82.82535 E(xc) -1469.87717 -1470.39243 -1472.68466 -1.02453 1.59303 0.16640 Local ************************158582.67388 368.70926 -738.50588 -189.65719 n-local -844.25131 -838.24746 -852.14061 -2.13541 2.40150 0.80060 augment 206.26431 211.44532 218.18595 2.94274 -5.08694 0.16984 Kinetic 6056.41177 6117.24305 6233.11474 46.00682 -75.37952 0.28822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69842 -6.74555 -5.78833 0.05008 0.15614 -0.03569 ------------------------------------------------------------------------------------- Total 2.41621 -3.18912 -3.11690 -0.38119 0.37253 0.65574 in kB 2.08568 -2.75286 -2.69051 -0.32905 0.32157 0.56603 external pressure = -1.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 -.156E+01 0.148E+03 -.300E+01 0.167E+01 -.150E+03 -.857E+00 -.121E+00 0.140E+01 -.126E-03 0.351E-03 -.201E-02 0.387E+01 -.156E+01 0.148E+03 -.300E+01 0.167E+01 -.150E+03 -.857E+00 -.121E+00 0.140E+01 -.308E-04 -.355E-04 -.210E-02 0.347E+01 -.991E+00 -.280E+03 -.369E+01 0.543E+00 0.279E+03 0.208E+00 0.446E+00 0.124E+01 0.228E-03 -.115E-04 0.124E-03 0.347E+01 -.991E+00 -.280E+03 -.369E+01 0.543E+00 0.279E+03 0.208E+00 0.446E+00 0.124E+01 0.229E-03 -.152E-04 0.120E-03 -.404E+01 -.137E+02 -.286E+03 0.335E+01 0.152E+02 0.281E+03 0.714E+00 -.143E+01 0.529E+01 -.165E-02 -.768E-03 -.992E-03 0.449E+01 0.641E+01 0.992E+03 -.606E+01 -.882E+01 -.999E+03 0.154E+01 0.249E+01 0.625E+01 0.184E-02 -.133E-03 -.742E-02 -.404E+01 -.137E+02 -.286E+03 0.335E+01 0.152E+02 0.281E+03 0.714E+00 -.143E+01 0.529E+01 -.165E-02 -.775E-03 -.105E-02 0.449E+01 0.641E+01 0.992E+03 -.606E+01 -.882E+01 -.999E+03 0.154E+01 0.249E+01 0.625E+01 0.133E-02 -.255E-03 -.144E-02 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.193E+03 -.358E+02 0.213E+02 0.834E+01 0.656E-03 0.118E-02 -.384E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.143E+02 -.185E-02 0.700E-03 -.294E-02 -.188E+03 0.109E+03 -.201E+03 0.224E+03 -.130E+03 0.193E+03 -.358E+02 0.213E+02 0.834E+01 0.659E-03 0.116E-02 -.379E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.297E+02 0.143E+02 0.520E-03 -.276E-02 -.353E-02 -.341E+02 -.104E+03 -.824E+03 0.379E+02 0.117E+03 0.856E+03 -.384E+01 -.134E+02 -.318E+02 -.380E-03 0.287E-02 -.140E-02 -.166E+01 0.219E+03 0.127E+04 0.181E+01 -.258E+03 -.131E+04 -.153E+00 0.388E+02 0.373E+02 0.168E-02 0.149E-02 0.119E-02 -.341E+02 -.104E+03 -.824E+03 0.379E+02 0.117E+03 0.856E+03 -.384E+01 -.134E+02 -.318E+02 -.383E-03 0.285E-02 -.141E-02 -.166E+01 0.219E+03 0.127E+04 0.181E+01 -.258E+03 -.131E+04 -.153E+00 0.388E+02 0.373E+02 0.139E-02 -.208E-02 -.267E-03 0.545E+01 -.186E+03 0.848E+02 -.732E+01 0.222E+03 -.119E+03 0.190E+01 -.360E+02 0.348E+02 0.182E-03 0.313E-03 -.591E-02 0.577E+02 0.112E+03 0.501E+03 -.637E+02 -.126E+03 -.471E+03 0.608E+01 0.141E+02 -.299E+02 0.123E-02 0.182E-02 -.864E-02 0.545E+01 -.186E+03 0.848E+02 -.732E+01 0.222E+03 -.119E+03 0.190E+01 -.360E+02 0.348E+02 0.177E-03 0.243E-03 -.599E-02 0.577E+02 0.112E+03 0.501E+03 -.637E+02 -.126E+03 -.471E+03 0.608E+01 0.141E+02 -.299E+02 0.199E-03 -.709E-03 -.334E-02 0.177E+03 0.144E+03 -.259E+03 -.209E+03 -.171E+03 0.254E+03 0.328E+02 0.270E+02 0.457E+01 0.147E-02 0.278E-02 -.230E-02 -.247E+03 -.912E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.180E+02 0.648E+01 -.398E-02 -.223E-02 -.483E-02 0.177E+03 0.144E+03 -.259E+03 -.209E+03 -.171E+03 0.254E+03 0.328E+02 0.270E+02 0.457E+01 0.147E-02 0.280E-02 -.235E-02 -.247E+03 -.912E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.180E+02 0.648E+01 -.105E-02 0.212E-04 -.353E-02 -.216E+02 -.234E+02 0.233E+03 0.129E+02 0.245E+02 -.272E+03 0.864E+01 -.115E+01 0.389E+02 -.395E-02 0.949E-03 -.161E-02 0.252E+02 0.381E+02 0.576E+03 -.188E+02 -.486E+02 -.549E+03 -.640E+01 0.104E+02 -.269E+02 -.471E-02 0.113E-02 -.552E-02 -.216E+02 -.234E+02 0.233E+03 0.129E+02 0.245E+02 -.272E+03 0.864E+01 -.115E+01 0.389E+02 -.395E-02 0.660E-03 -.152E-02 0.252E+02 0.381E+02 0.576E+03 -.188E+02 -.486E+02 -.549E+03 -.640E+01 0.104E+02 -.269E+02 -.363E-02 -.890E-03 -.604E-02 -.307E+02 0.323E+02 0.631E+02 0.685E+02 -.479E+02 -.487E+02 -.378E+02 0.156E+02 -.145E+02 -.456E-02 0.299E-02 -.784E-02 0.523E+02 -.595E+02 0.786E+03 -.785E+02 0.710E+02 -.779E+03 0.261E+02 -.115E+02 -.683E+01 0.797E-03 -.332E-02 -.134E-02 -.307E+02 0.323E+02 0.631E+02 0.685E+02 -.479E+02 -.487E+02 -.378E+02 0.156E+02 -.145E+02 -.455E-02 0.318E-02 -.784E-02 0.523E+02 -.595E+02 0.786E+03 -.785E+02 0.710E+02 -.779E+03 0.261E+02 -.115E+02 -.683E+01 0.167E-02 -.204E-05 -.149E-02 0.462E+02 -.222E+02 0.195E+03 -.668E+02 0.386E+02 -.168E+03 0.206E+02 -.164E+02 -.272E+02 0.468E-04 -.187E-02 -.165E-02 -.504E+02 -.697E+01 0.498E+03 0.353E+02 -.851E+01 -.474E+03 0.151E+02 0.155E+02 -.243E+02 -.500E-03 0.162E-03 -.664E-02 0.462E+02 -.222E+02 0.195E+03 -.668E+02 0.386E+02 -.168E+03 0.206E+02 -.164E+02 -.272E+02 0.165E-03 -.189E-02 -.272E-02 -.504E+02 -.697E+01 0.498E+03 0.353E+02 -.851E+01 -.474E+03 0.151E+02 0.155E+02 -.243E+02 0.341E-03 -.191E-03 -.501E-02 0.467E+01 -.353E+01 -.748E+03 -.214E+02 0.533E+01 0.775E+03 0.167E+02 -.175E+01 -.274E+02 0.311E-02 -.198E-02 0.784E-03 0.107E+02 0.478E+01 -.108E+04 -.267E+02 0.157E+02 0.110E+04 0.161E+02 -.204E+02 -.270E+02 0.133E-02 -.713E-04 0.457E-02 0.467E+01 -.353E+01 -.748E+03 -.214E+02 0.533E+01 0.775E+03 0.167E+02 -.175E+01 -.274E+02 0.312E-02 -.200E-02 0.780E-03 0.107E+02 0.478E+01 -.108E+04 -.267E+02 0.157E+02 0.110E+04 0.161E+02 -.204E+02 -.270E+02 0.133E-02 -.684E-04 0.456E-02 0.919E+01 0.278E+01 -.809E+03 0.516E+01 -.302E+00 0.836E+03 -.144E+02 -.245E+01 -.279E+02 0.255E-02 0.224E-02 -.149E-02 -.311E+02 0.116E+02 -.105E+04 0.674E+02 -.236E+01 0.106E+04 -.363E+02 -.920E+01 -.510E+01 0.157E-02 -.135E-02 -.104E-02 0.919E+01 0.278E+01 -.809E+03 0.516E+01 -.302E+00 0.836E+03 -.144E+02 -.245E+01 -.279E+02 0.255E-02 0.225E-02 -.149E-02 -.311E+02 0.116E+02 -.105E+04 0.674E+02 -.236E+01 0.106E+04 -.363E+02 -.920E+01 -.510E+01 0.157E-02 -.135E-02 -.103E-02 -.112E+02 -.420E+02 -.109E+04 0.245E+02 0.532E+02 0.105E+04 -.133E+02 -.113E+02 0.378E+02 0.402E-02 -.602E-02 0.253E-02 0.612E+01 -.249E+00 -.432E+03 -.571E+01 0.927E+01 0.459E+03 -.448E+00 -.903E+01 -.275E+02 0.166E-02 0.328E-04 -.533E-02 -.112E+02 -.420E+02 -.109E+04 0.245E+02 0.532E+02 0.105E+04 -.133E+02 -.113E+02 0.378E+02 0.402E-02 -.601E-02 0.253E-02 0.612E+01 -.249E+00 -.432E+03 -.571E+01 0.927E+01 0.459E+03 -.448E+00 -.903E+01 -.275E+02 0.165E-02 0.325E-04 -.529E-02 0.116E+02 -.460E+02 -.284E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.559E+01 -.570E+01 0.538E-05 -.432E-04 -.799E-03 0.252E+01 0.177E+02 0.173E+03 -.633E+00 -.208E+02 -.178E+03 -.190E+01 0.307E+01 0.497E+01 -.294E-03 0.178E-03 -.781E-03 0.116E+02 -.460E+02 -.284E+02 -.138E+02 0.516E+02 0.342E+02 0.226E+01 -.559E+01 -.570E+01 0.348E-05 -.685E-04 -.783E-03 0.251E+01 0.177E+02 0.173E+03 -.633E+00 -.208E+02 -.178E+03 -.190E+01 0.307E+01 0.497E+01 0.286E-03 -.498E-03 -.131E-02 -.455E+02 0.339E+02 -.155E+01 0.510E+02 -.390E+02 0.499E+01 -.550E+01 0.509E+01 -.338E+01 -.630E-04 0.725E-04 -.614E-03 0.366E+02 -.211E+02 0.126E+03 -.414E+02 0.259E+02 -.128E+03 0.479E+01 -.487E+01 0.184E+01 -.153E-03 0.225E-03 -.110E-02 -.455E+02 0.339E+02 -.155E+01 0.510E+02 -.390E+02 0.499E+01 -.550E+01 0.509E+01 -.338E+01 -.599E-04 0.371E-04 -.625E-03 0.366E+02 -.211E+02 0.126E+03 -.414E+02 0.259E+02 -.128E+03 0.479E+01 -.487E+01 0.184E+01 -.907E-04 -.157E-03 -.796E-03 0.570E+02 0.404E+02 0.581E+02 -.631E+02 -.448E+02 -.617E+02 0.611E+01 0.436E+01 0.354E+01 0.203E-04 0.289E-03 -.914E-03 -.375E+02 -.217E+02 0.117E+03 0.439E+02 0.252E+02 -.117E+03 -.640E+01 -.353E+01 -.647E+00 -.802E-04 -.320E-03 -.724E-03 0.570E+02 0.404E+02 0.581E+02 -.631E+02 -.448E+02 -.617E+02 0.611E+01 0.436E+01 0.354E+01 0.234E-04 0.329E-03 -.907E-03 -.375E+02 -.217E+02 0.117E+03 0.439E+02 0.252E+02 -.117E+03 -.640E+01 -.353E+01 -.647E+00 0.185E-03 0.140E-03 -.105E-02 0.307E+02 -.637E+02 0.333E+01 -.335E+02 0.713E+02 -.227E+01 0.284E+01 -.766E+01 -.105E+01 -.282E-04 -.151E-03 -.922E-03 -.124E+02 0.273E+02 0.191E+03 0.133E+02 -.332E+02 -.195E+03 -.892E+00 0.597E+01 0.435E+01 -.370E-04 -.805E-03 -.667E-03 0.307E+02 -.637E+02 0.333E+01 -.335E+02 0.713E+02 -.227E+01 0.284E+01 -.766E+01 -.105E+01 -.268E-04 -.118E-03 -.943E-03 -.124E+02 0.273E+02 0.191E+03 0.133E+02 -.332E+02 -.195E+03 -.892E+00 0.597E+01 0.435E+01 0.232E-03 0.151E-03 -.616E-03 -.670E+02 -.450E+01 0.604E+02 0.746E+02 0.409E+01 -.622E+02 -.760E+01 0.410E+00 0.177E+01 0.549E-03 -.229E-03 -.914E-03 -.241E+01 -.295E+01 0.157E+03 -.420E+00 0.347E+01 -.161E+03 0.285E+01 -.504E+00 0.454E+01 -.554E-03 0.894E-04 -.158E-02 -.670E+02 -.450E+01 0.604E+02 0.746E+02 0.409E+01 -.622E+02 -.760E+01 0.410E+00 0.177E+01 0.534E-03 -.245E-03 -.114E-02 -.241E+01 -.294E+01 0.157E+03 -.420E+00 0.347E+01 -.161E+03 0.285E+01 -.504E+00 0.454E+01 0.191E-04 -.286E-04 -.768E-03 0.301E+02 0.353E+02 0.839E+02 -.326E+02 -.399E+02 -.879E+02 0.245E+01 0.457E+01 0.408E+01 -.123E-03 -.558E-03 -.115E-02 -.608E+02 -.394E+02 0.106E+03 0.676E+02 0.437E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 0.490E-05 0.100E-03 -.110E-02 0.301E+02 0.353E+02 0.839E+02 -.326E+02 -.399E+02 -.879E+02 0.245E+01 0.457E+01 0.408E+01 -.708E-04 -.434E-03 -.147E-02 -.608E+02 -.394E+02 0.106E+03 0.676E+02 0.437E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 0.196E-04 0.106E-03 -.902E-03 0.513E+01 -.164E+02 -.437E+02 -.642E+01 0.203E+02 0.383E+02 0.134E+01 -.388E+01 0.538E+01 0.199E-03 -.230E-03 0.159E-03 0.161E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.816E+00 0.764E+01 0.164E+01 0.526E-04 -.211E-03 0.141E-03 0.513E+01 -.164E+02 -.437E+02 -.642E+01 0.203E+02 0.383E+02 0.134E+01 -.388E+01 0.538E+01 0.199E-03 -.236E-03 0.161E-03 0.161E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.816E+00 0.764E+01 0.164E+01 0.528E-04 -.209E-03 0.140E-03 -.492E+02 0.143E+02 -.988E+02 0.553E+02 -.182E+02 0.972E+02 -.602E+01 0.385E+01 0.158E+01 -.163E-03 0.825E-04 0.114E-03 -.481E+02 -.136E+02 -.137E+03 0.538E+02 0.156E+02 0.134E+03 -.570E+01 -.195E+01 0.384E+01 0.200E-03 0.297E-04 0.909E-04 -.492E+02 0.143E+02 -.988E+02 0.553E+02 -.182E+02 0.972E+02 -.602E+01 0.385E+01 0.158E+01 -.162E-03 0.784E-04 0.113E-03 -.481E+02 -.136E+02 -.137E+03 0.538E+02 0.156E+02 0.134E+03 -.570E+01 -.195E+01 0.384E+01 0.200E-03 0.298E-04 0.888E-04 0.431E+02 0.199E+02 -.111E+03 -.488E+02 -.239E+02 0.109E+03 0.562E+01 0.400E+01 0.157E+01 -.993E-04 0.531E-04 -.158E-03 0.702E+02 -.249E+02 -.218E+03 -.773E+02 0.274E+02 0.221E+03 0.714E+01 -.250E+01 -.359E+01 -.237E-03 -.160E-03 0.168E-03 0.431E+02 0.199E+02 -.111E+03 -.488E+02 -.239E+02 0.109E+03 0.562E+01 0.400E+01 0.157E+01 -.984E-04 0.566E-04 -.157E-03 0.702E+02 -.249E+02 -.218E+03 -.773E+02 0.274E+02 0.221E+03 0.714E+01 -.250E+01 -.359E+01 -.237E-03 -.161E-03 0.169E-03 -.338E+01 -.178E+02 -.522E+02 0.446E+01 0.218E+02 0.468E+02 -.112E+01 -.405E+01 0.539E+01 0.201E-04 0.274E-04 0.132E-03 0.653E+01 0.473E+02 -.129E+03 -.831E+01 -.533E+02 0.125E+03 0.176E+01 0.585E+01 0.399E+01 0.193E-04 -.162E-03 -.480E-04 -.338E+01 -.178E+02 -.522E+02 0.446E+01 0.218E+02 0.468E+02 -.112E+01 -.405E+01 0.539E+01 0.203E-04 0.319E-04 0.129E-03 0.653E+01 0.473E+02 -.129E+03 -.831E+01 -.533E+02 0.125E+03 0.176E+01 0.585E+01 0.399E+01 0.196E-04 -.164E-03 -.467E-04 0.679E+02 -.348E+02 -.223E+03 -.745E+02 0.381E+02 0.227E+03 0.668E+01 -.329E+01 -.384E+01 -.916E-05 -.367E-04 0.400E-03 0.388E+02 0.231E+01 -.344E+01 -.453E+02 -.291E+01 -.119E+01 0.651E+01 0.570E+00 0.463E+01 0.421E-03 -.526E-04 -.236E-03 0.679E+02 -.348E+02 -.223E+03 -.745E+02 0.381E+02 0.227E+03 0.668E+01 -.329E+01 -.384E+01 -.921E-05 -.364E-04 0.400E-03 0.388E+02 0.231E+01 -.344E+01 -.453E+02 -.291E+01 -.119E+01 0.651E+01 0.570E+00 0.463E+01 0.421E-03 -.511E-04 -.228E-03 -.436E+02 0.443E+02 -.238E+03 0.479E+02 -.492E+02 0.244E+03 -.433E+01 0.493E+01 -.524E+01 0.126E-03 0.342E-04 -.562E-04 -.325E+02 0.213E+02 -.113E+02 0.388E+02 -.238E+02 0.740E+01 -.628E+01 0.255E+01 0.383E+01 -.259E-03 0.678E-04 -.185E-03 -.436E+02 0.443E+02 -.238E+03 0.479E+02 -.492E+02 0.244E+03 -.433E+01 0.493E+01 -.524E+01 0.126E-03 0.339E-04 -.564E-04 -.325E+02 0.213E+02 -.113E+02 0.388E+02 -.238E+02 0.740E+01 -.628E+01 0.255E+01 0.383E+01 -.259E-03 0.687E-04 -.192E-03 ----------------------------------------------------------------------------------------------- 0.165E+02 0.510E+02 0.902E+02 -.561E-12 0.803E-12 -.106E-11 -.165E+02 -.510E+02 -.900E+02 0.866E-02 -.763E-02 -.138E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11567 -0.10651 15.10988 0.038024 -0.007460 0.015970 3.48957 4.84379 15.10988 0.038024 -0.007460 0.015970 6.88251 9.09971 21.20845 -0.013414 -0.016709 -0.038484 3.27727 4.14942 21.20845 -0.013414 -0.016709 -0.038484 3.13178 8.12767 18.87464 0.028403 0.091339 -0.135247 3.86356 1.64825 12.58192 -0.026070 0.087522 0.045935 6.73701 3.17737 18.87464 0.028403 0.091339 -0.135247 0.25832 6.59854 12.58192 -0.026070 0.087522 0.045935 0.77417 2.37441 18.71188 0.033416 -0.030722 0.015803 6.42195 7.62595 12.38583 0.035269 -0.039290 0.003569 4.37940 7.32471 18.71188 0.033416 -0.030722 0.015803 2.81672 2.67566 12.38583 0.035269 -0.039290 0.003569 3.19487 8.78714 20.27700 -0.006920 0.000197 0.050495 3.86576 0.59183 11.60243 -0.003509 -0.025973 -0.038633 6.80011 3.83685 20.27700 -0.006920 0.000197 0.050495 0.26053 5.54213 11.60243 -0.003509 -0.025973 -0.038633 3.01983 9.16744 17.87534 0.031156 -0.065686 0.076988 3.62329 1.01670 14.00082 0.020276 0.011417 0.035892 6.62507 4.21714 17.87534 0.031156 -0.065686 0.076988 0.01806 5.96700 14.00082 0.020276 0.011417 0.035892 1.97355 7.19019 18.89666 -0.029832 0.001124 -0.022821 5.21014 2.33674 12.69460 -0.035941 -0.010395 -0.015757 5.57879 2.23989 18.89666 -0.029832 0.001124 -0.022821 1.60491 7.28703 12.69460 -0.035941 -0.010395 -0.015757 1.31467 0.78139 16.37688 -0.033178 0.006863 -0.060920 5.37717 8.91601 14.33158 0.027098 -0.011845 -0.064226 4.91990 5.73168 16.37688 -0.033178 0.006863 -0.060920 1.77193 3.96572 14.33158 0.027098 -0.011845 -0.064226 2.12274 4.95222 16.86878 -0.056189 0.077358 0.015350 4.84882 4.77476 13.67573 -0.021806 -0.036847 -0.011371 5.72798 0.00193 16.86878 -0.056189 0.077358 0.015350 1.24358 9.72506 13.67573 -0.021806 -0.036847 -0.011371 0.55220 7.82973 15.80579 0.051098 -0.032533 -0.013440 6.62451 1.92877 14.74183 -0.011070 -0.002430 0.008694 4.15743 2.87944 15.80579 0.051098 -0.032533 -0.013440 3.01927 6.87906 14.74183 -0.011070 -0.002430 0.008694 1.14632 0.60275 20.59219 0.003120 0.032290 -0.063171 1.28035 7.92789 21.92110 0.041667 0.032779 -0.014187 4.75155 5.55304 20.59219 0.003120 0.032290 -0.063171 4.88559 2.97759 21.92110 0.041667 0.032779 -0.014187 1.68076 5.39793 20.77672 -0.018193 0.019447 -0.008821 1.96548 2.72627 22.07521 0.028791 0.031090 0.039746 5.28599 0.44764 20.77672 -0.018193 0.019447 -0.008821 5.57071 7.67657 22.07521 0.028791 0.031090 0.039746 3.41966 5.10546 23.12936 -0.040139 0.004716 -0.012250 3.20359 3.22165 19.44332 -0.039773 -0.000261 0.010291 7.02489 0.15516 23.12936 -0.040139 0.004716 -0.012250 6.80883 8.17195 19.44332 -0.039773 -0.000261 0.010291 1.05743 1.42398 17.06315 -0.031077 -0.000400 0.027256 5.70256 8.40627 13.49360 -0.010550 -0.004577 0.027953 4.66267 6.37428 17.06315 -0.031077 -0.000400 0.027256 2.09733 3.45597 13.49360 -0.010550 -0.004577 0.027953 1.96289 0.18562 16.80174 0.024251 -0.025499 0.036793 4.70236 9.61392 14.05716 0.003334 -0.012717 0.000093 5.56812 5.13592 16.80174 0.024251 -0.025499 0.036793 1.09713 4.66363 14.05716 0.003334 -0.012717 0.000093 1.38727 4.45869 16.45341 -0.004037 -0.017262 -0.013083 5.72790 5.24191 13.76071 -0.007339 -0.011064 0.026517 4.99251 9.40899 16.45341 -0.004037 -0.017262 -0.013083 2.12267 0.29161 13.76071 -0.007339 -0.011064 0.026517 1.76661 5.85725 16.98355 0.015216 -0.054877 -0.036333 4.98418 3.96669 13.10428 0.002958 0.050425 0.031501 5.37185 0.90695 16.98355 0.015216 -0.054877 -0.036333 1.37894 8.91699 13.10428 0.002958 0.050425 0.031501 1.51432 7.77474 15.57582 -0.068631 0.026501 -0.007517 6.06795 2.04324 13.85639 0.009994 0.006127 -0.013150 5.11955 2.82444 15.57582 -0.068631 0.026501 -0.007517 2.46272 6.99353 13.85639 0.009994 0.006127 -0.013150 0.19283 7.12264 15.15816 -0.024284 -0.007524 0.026700 0.23471 2.44885 14.59108 -0.004691 0.002735 -0.014851 3.79806 2.17235 15.15816 -0.024284 -0.007524 0.026700 3.83994 7.39914 14.59108 -0.004691 0.002735 -0.014851 0.95300 1.18330 19.77990 0.035079 0.006468 0.020558 1.18463 6.96798 21.70328 0.005138 -0.019731 -0.023477 4.55824 6.13359 19.77990 0.035079 0.006468 0.020558 4.78986 2.01769 21.70328 0.005138 -0.019731 -0.023477 1.96722 0.07565 20.36462 0.009081 0.012461 -0.047583 2.07929 8.18998 21.36710 -0.019822 -0.013910 0.048294 5.57246 5.02594 20.36462 0.009081 0.012461 -0.047583 5.68453 3.23968 21.36710 -0.019822 -0.013910 0.048294 0.88213 4.83090 20.53874 -0.021860 -0.020810 -0.000201 1.13067 3.01017 22.48344 0.007288 0.038381 -0.001650 4.48737 -0.11940 20.53874 -0.021860 -0.020810 -0.000201 4.73590 7.96047 22.48344 0.007288 0.038381 -0.001650 1.83982 5.99933 19.97388 -0.021194 -0.000223 0.046968 1.70442 1.92738 21.52762 0.003744 -0.055974 -0.019646 5.44505 1.04903 19.97388 -0.021194 -0.000223 0.046968 5.30965 6.87767 21.52762 0.003744 -0.055974 -0.019646 2.64713 5.46947 23.59647 0.009668 -0.000451 0.013698 2.40720 3.14654 18.86807 0.015079 -0.009277 0.026445 6.25237 0.51918 23.59647 0.009668 -0.000451 0.013698 6.01244 8.09683 18.86807 0.015079 -0.009277 0.026445 0.29438 -0.41244 23.75907 0.001130 -0.022352 0.032207 0.39262 7.84663 18.95131 0.069243 0.017558 -0.006894 3.89961 4.53786 23.75907 0.001130 -0.022352 0.032207 3.99786 2.89634 18.95131 0.069243 0.017558 -0.006894 ----------------------------------------------------------------------------------- total drift: -0.004177 0.001743 0.002045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5536128885 eV energy without entropy= -504.5378769207 energy(sigma->0) = -504.54574490 d Force = 0.1598635E-02[-0.676E-04, 0.326E-02] d Energy = 0.1612886E-02-0.143E-04 d Force =-0.5525256E+01[-0.549E+01,-0.556E+01] d Ewald =-0.5525240E+01-0.167E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6641476E-04 (-0.1971136E+00) number of electron 319.9999995 magnetization augmentation part 24.2789628 magnetization free energy = -0.499342622286E+03 energy without entropy= -0.499325997781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4328473E-02 (-0.4161474E-02) number of electron 319.9999995 magnetization augmentation part 24.2954961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 0.8262 free energy = -0.499346950759E+03 energy without entropy= -0.499335366800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3108411E-02 (-0.3558411E-03) number of electron 319.9999995 magnetization augmentation part 24.2499583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 1.1403 0.2178 free energy = -0.499350059170E+03 energy without entropy= -0.499328746128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4002095E-02 (-0.2038371E-03) number of electron 319.9999995 magnetization augmentation part 24.2865256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 2.0062 0.9676 0.1987 free energy = -0.499346057075E+03 energy without entropy= -0.499331503288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8796087E-04 (-0.1816270E-03) number of electron 319.9999995 magnetization augmentation part 24.2816609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8836 2.0840 0.9643 0.1957 0.2902 free energy = -0.499346145036E+03 energy without entropy= -0.499330215682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9878682E-04 (-0.1728771E-03) number of electron 319.9999995 magnetization augmentation part 24.2819927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.1731 0.9225 0.9225 0.1953 0.2127 free energy = -0.499346046249E+03 energy without entropy= -0.499330120159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1901880E-04 (-0.1353051E-04) number of electron 319.9999995 magnetization augmentation part 24.2832684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 2.3451 1.1599 1.1599 0.7664 0.1964 0.2090 free energy = -0.499346027230E+03 energy without entropy= -0.499330463020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1666922E-07 (-0.1491261E-05) number of electron 319.9999995 magnetization augmentation part 24.2832684 magnetization free energy = -0.499346027247E+03 energy without entropy= -0.499330376160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5640 2 -41.5640 3 -44.5237 4 -44.5237 5 -99.8433 6 -96.0145 7 -99.8433 8 -96.0146 9 -79.5944 10 -75.7025 11 -79.5943 12 -75.7024 13 -79.8326 14 -75.3224 15 -79.8326 16 -75.3225 17 -79.1876 18 -76.1562 19 -79.1876 20 -76.1562 21 -79.5503 22 -75.9577 23 -79.5503 24 -75.9577 25 -78.3475 26 -77.0779 27 -78.3475 28 -77.0779 29 -78.6983 30 -76.5141 31 -78.6983 32 -76.5141 33 -77.4823 34 -77.3978 35 -77.4823 36 -77.3977 37 -80.5552 38 -80.6007 39 -80.5552 40 -80.6007 41 -80.4595 42 -80.8082 43 -80.4595 44 -80.8082 45 -81.7376 46 -79.8114 47 -81.7376 48 -79.8114 49 -42.2850 50 -39.6107 51 -42.2850 52 -39.6108 53 -42.0828 54 -40.1665 55 -42.0828 56 -40.1664 57 -42.4085 58 -39.7765 59 -42.4085 60 -39.7765 61 -42.4714 62 -39.7068 63 -42.4714 64 -39.7067 65 -41.1592 66 -39.6300 67 -41.1592 68 -39.6300 69 -40.2297 70 -41.1458 71 -40.2298 72 -41.1458 73 -43.3733 74 -44.1487 75 -43.3733 76 -44.1487 77 -43.7951 78 -43.7755 79 -43.7951 80 -43.7755 81 -43.5336 82 -44.9145 83 -43.5336 84 -44.9145 85 -43.3844 86 -43.7946 87 -43.3844 88 -43.7946 89 -45.5890 90 -43.2113 91 -45.5890 92 -43.2113 93 -45.4755 94 -43.0938 95 -45.4755 96 -43.0938 E-fermi : -1.8394 XC(G=0): -4.3247 alpha+bet : -3.1374 Fermi energy: -1.8393899551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2823 2.00000 2 -28.2657 2.00000 3 -26.4112 2.00000 4 -26.4042 2.00000 5 -25.6056 2.00000 6 -25.5597 2.00000 7 -25.3732 2.00000 8 -25.3426 2.00000 9 -25.2036 2.00000 10 -25.0325 2.00000 11 -24.9242 2.00000 12 -24.9074 2.00000 13 -24.4799 2.00000 14 -24.4714 2.00000 15 -24.4276 2.00000 16 -24.4076 2.00000 17 -24.1421 2.00000 18 -24.1214 2.00000 19 -24.1053 2.00000 20 -24.0798 2.00000 21 -23.9339 2.00000 22 -23.8199 2.00000 23 -23.4376 2.00000 24 -23.4251 2.00000 25 -23.1036 2.00000 26 -23.0880 2.00000 27 -22.1821 2.00000 28 -22.1742 2.00000 29 -21.8368 2.00000 30 -21.8354 2.00000 31 -21.6025 2.00000 32 -21.5189 2.00000 33 -21.2035 2.00000 34 -21.1081 2.00000 35 -20.3387 2.00000 36 -20.3066 2.00000 37 -20.2725 2.00000 38 -20.2369 2.00000 39 -20.1237 2.00000 40 -20.0322 2.00000 41 -14.6189 2.00000 42 -14.3078 2.00000 43 -14.2892 2.00000 44 -14.1876 2.00000 45 -13.6285 2.00000 46 -13.4676 2.00000 47 -13.2602 2.00000 48 -13.1897 2.00000 49 -13.1265 2.00000 50 -12.8250 2.00000 51 -12.7603 2.00000 52 -12.6338 2.00000 53 -12.5404 2.00000 54 -12.5099 2.00000 55 -11.8750 2.00000 56 -11.6962 2.00000 57 -11.5671 2.00000 58 -11.4468 2.00000 59 -11.3705 2.00000 60 -11.3397 2.00000 61 -11.2782 2.00000 62 -11.2363 2.00000 63 -11.1513 2.00000 64 -10.9690 2.00000 65 -10.8351 2.00000 66 -10.8183 2.00000 67 -10.6087 2.00000 68 -10.5827 2.00000 69 -10.4627 2.00000 70 -10.3187 2.00000 71 -10.2002 2.00000 72 -10.0789 2.00000 73 -10.0147 2.00000 74 -9.9673 2.00000 75 -9.9219 2.00000 76 -9.8925 2.00000 77 -9.8918 2.00000 78 -9.7527 2.00000 79 -9.6278 2.00000 80 -9.5934 2.00000 81 -9.5701 2.00000 82 -9.4751 2.00000 83 -9.4276 2.00000 84 -9.3828 2.00000 85 -9.1483 2.00000 86 -8.6637 2.00000 87 -8.6545 2.00000 88 -8.5076 2.00000 89 -8.4977 2.00000 90 -8.3796 2.00000 91 -8.3337 2.00000 92 -8.2948 2.00000 93 -8.2301 2.00000 94 -8.1856 2.00000 95 -8.1521 2.00000 96 -8.1255 2.00000 97 -8.0283 2.00000 98 -7.9916 2.00000 99 -7.8773 2.00000 100 -7.8027 2.00000 101 -7.7755 2.00000 102 -7.7571 2.00000 103 -7.7084 2.00000 104 -7.7039 2.00000 105 -7.6349 2.00000 106 -7.6272 2.00000 107 -7.6179 2.00000 108 -7.5548 2.00000 109 -7.5485 2.00000 110 -7.5065 2.00000 111 -7.4871 2.00000 112 -7.4605 2.00000 113 -7.4585 2.00000 114 -7.2406 2.00000 115 -7.1014 2.00000 116 -6.9544 2.00000 117 -6.7923 2.00000 118 -6.7730 2.00000 119 -6.7064 2.00000 120 -6.6880 2.00000 121 -6.6289 2.00000 122 -6.5993 2.00000 123 -6.5031 2.00000 124 -6.4162 2.00000 125 -6.2859 2.00000 126 -6.0909 2.00000 127 -6.0273 2.00000 128 -5.9720 2.00000 129 -5.8942 2.00000 130 -5.8941 2.00000 131 -5.8599 2.00000 132 -5.7822 2.00000 133 -5.4999 2.00000 134 -5.4182 2.00000 135 -5.2222 2.00000 136 -5.2116 2.00000 137 -4.9967 2.00000 138 -4.9460 2.00000 139 -4.8771 2.00000 140 -4.7247 2.00000 141 -4.5764 2.00000 142 -4.4439 2.00000 143 -4.4065 2.00000 144 -4.3235 2.00000 145 -4.2304 2.00000 146 -4.1809 2.00000 147 -3.9396 2.00000 148 -3.9079 2.00000 149 -3.7720 2.00000 150 -3.7662 2.00000 151 -3.6730 2.00000 152 -3.6725 2.00000 153 -3.4413 2.00000 154 -3.3839 2.00000 155 -2.4786 2.00000 156 -2.3963 2.00000 157 -2.2072 2.00000 158 -2.1214 2.00000 159 -1.9161 1.96987 160 -1.8846 1.79890 161 -1.8341 0.88017 162 -0.6585 0.00000 163 -0.0630 0.00000 164 -0.0281 0.00000 165 0.6474 0.00000 166 0.9901 0.00000 167 1.4192 0.00000 168 1.5470 0.00000 169 1.7246 0.00000 170 1.7797 0.00000 171 2.0513 0.00000 172 2.1292 0.00000 173 2.4121 0.00000 174 2.4703 0.00000 175 2.6563 0.00000 176 2.6790 0.00000 177 2.7785 0.00000 178 2.8486 0.00000 179 2.9844 0.00000 180 3.0591 0.00000 181 3.0807 0.00000 182 3.1628 0.00000 183 3.1666 0.00000 184 3.3467 0.00000 185 3.3578 0.00000 186 3.4832 0.00000 187 3.5137 0.00000 188 3.6044 0.00000 189 3.6222 0.00000 190 3.7877 0.00000 191 3.7970 0.00000 192 4.0026 0.00000 193 4.0270 0.00000 194 4.1642 0.00000 195 4.2067 0.00000 196 4.2268 0.00000 197 4.2685 0.00000 198 4.3604 0.00000 199 4.4795 0.00000 200 4.5082 0.00000 201 4.6176 0.00000 202 4.7440 0.00000 203 4.9329 0.00000 204 4.9464 0.00000 205 4.9865 0.00000 206 5.0049 0.00000 207 5.0987 0.00000 208 5.1949 0.00000 209 5.2902 0.00000 210 5.3393 0.00000 211 5.3704 0.00000 212 5.4090 0.00000 213 5.4806 0.00000 214 5.5746 0.00000 215 5.5793 0.00000 216 5.6357 0.00000 217 5.6605 0.00000 218 5.7079 0.00000 219 5.7820 0.00000 220 5.8131 0.00000 221 5.8428 0.00000 222 5.9091 0.00000 223 5.9364 0.00000 224 6.0105 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2761 2.00000 2 -28.2677 2.00000 3 -26.4093 2.00000 4 -26.4058 2.00000 5 -25.5946 2.00000 6 -25.5716 2.00000 7 -25.3678 2.00000 8 -25.3528 2.00000 9 -25.1633 2.00000 10 -25.0736 2.00000 11 -24.9343 2.00000 12 -24.9246 2.00000 13 -24.5235 2.00000 14 -24.5176 2.00000 15 -24.4219 2.00000 16 -24.4119 2.00000 17 -24.1786 2.00000 18 -24.1735 2.00000 19 -24.0111 2.00000 20 -23.9875 2.00000 21 -23.8897 2.00000 22 -23.8196 2.00000 23 -23.4376 2.00000 24 -23.4313 2.00000 25 -23.0986 2.00000 26 -23.0906 2.00000 27 -22.1777 2.00000 28 -22.1734 2.00000 29 -21.8623 2.00000 30 -21.8596 2.00000 31 -21.5610 2.00000 32 -21.5184 2.00000 33 -21.1763 2.00000 34 -21.1313 2.00000 35 -20.3203 2.00000 36 -20.3041 2.00000 37 -20.2831 2.00000 38 -20.2653 2.00000 39 -20.0927 2.00000 40 -20.0477 2.00000 41 -14.5925 2.00000 42 -14.4083 2.00000 43 -14.3004 2.00000 44 -14.2934 2.00000 45 -13.6203 2.00000 46 -13.5285 2.00000 47 -13.2537 2.00000 48 -13.2018 2.00000 49 -12.9756 2.00000 50 -12.9525 2.00000 51 -12.8552 2.00000 52 -12.7463 2.00000 53 -12.5146 2.00000 54 -12.3629 2.00000 55 -11.8279 2.00000 56 -11.7805 2.00000 57 -11.4883 2.00000 58 -11.4555 2.00000 59 -11.2797 2.00000 60 -11.2586 2.00000 61 -11.1686 2.00000 62 -11.1548 2.00000 63 -11.0566 2.00000 64 -10.9415 2.00000 65 -10.8221 2.00000 66 -10.7170 2.00000 67 -10.7094 2.00000 68 -10.6012 2.00000 69 -10.4905 2.00000 70 -10.3929 2.00000 71 -10.1445 2.00000 72 -10.0474 2.00000 73 -9.9818 2.00000 74 -9.9676 2.00000 75 -9.9530 2.00000 76 -9.8859 2.00000 77 -9.7912 2.00000 78 -9.7702 2.00000 79 -9.7055 2.00000 80 -9.6497 2.00000 81 -9.5345 2.00000 82 -9.4411 2.00000 83 -9.4405 2.00000 84 -9.3508 2.00000 85 -9.1091 2.00000 86 -8.8216 2.00000 87 -8.6246 2.00000 88 -8.5258 2.00000 89 -8.4950 2.00000 90 -8.4006 2.00000 91 -8.3484 2.00000 92 -8.3141 2.00000 93 -8.2141 2.00000 94 -8.1875 2.00000 95 -8.0920 2.00000 96 -8.0712 2.00000 97 -7.9822 2.00000 98 -7.9608 2.00000 99 -7.9329 2.00000 100 -7.8928 2.00000 101 -7.8360 2.00000 102 -7.8199 2.00000 103 -7.7629 2.00000 104 -7.7245 2.00000 105 -7.6990 2.00000 106 -7.6080 2.00000 107 -7.5972 2.00000 108 -7.5571 2.00000 109 -7.5285 2.00000 110 -7.5204 2.00000 111 -7.4619 2.00000 112 -7.4469 2.00000 113 -7.4177 2.00000 114 -7.3576 2.00000 115 -7.0158 2.00000 116 -6.9805 2.00000 117 -6.7896 2.00000 118 -6.7708 2.00000 119 -6.6863 2.00000 120 -6.6606 2.00000 121 -6.6530 2.00000 122 -6.6203 2.00000 123 -6.3883 2.00000 124 -6.3867 2.00000 125 -6.2381 2.00000 126 -6.1329 2.00000 127 -6.0928 2.00000 128 -6.0641 2.00000 129 -5.9043 2.00000 130 -5.8978 2.00000 131 -5.8735 2.00000 132 -5.8727 2.00000 133 -5.5247 2.00000 134 -5.4637 2.00000 135 -5.2147 2.00000 136 -5.1977 2.00000 137 -4.9948 2.00000 138 -4.9754 2.00000 139 -4.8673 2.00000 140 -4.7970 2.00000 141 -4.5335 2.00000 142 -4.4785 2.00000 143 -4.3482 2.00000 144 -4.3052 2.00000 145 -4.2408 2.00000 146 -4.2376 2.00000 147 -3.9281 2.00000 148 -3.9248 2.00000 149 -3.7616 2.00000 150 -3.7492 2.00000 151 -3.6913 2.00000 152 -3.6865 2.00000 153 -3.4175 2.00000 154 -3.3873 2.00000 155 -2.4501 2.00000 156 -2.4099 2.00000 157 -2.1821 2.00000 158 -2.1402 2.00000 159 -1.9144 1.96609 160 -1.8986 1.90619 161 -1.4895 0.00000 162 -0.7338 0.00000 163 -0.0890 0.00000 164 0.2444 0.00000 165 0.4179 0.00000 166 0.8247 0.00000 167 1.1202 0.00000 168 1.4800 0.00000 169 1.5551 0.00000 170 1.8921 0.00000 171 2.1374 0.00000 172 2.3051 0.00000 173 2.3882 0.00000 174 2.5456 0.00000 175 2.6241 0.00000 176 2.7258 0.00000 177 2.8439 0.00000 178 2.8557 0.00000 179 3.0868 0.00000 180 3.1230 0.00000 181 3.2236 0.00000 182 3.2681 0.00000 183 3.3082 0.00000 184 3.3787 0.00000 185 3.3797 0.00000 186 3.4026 0.00000 187 3.5212 0.00000 188 3.6773 0.00000 189 3.7821 0.00000 190 3.8105 0.00000 191 3.8231 0.00000 192 3.9044 0.00000 193 4.0302 0.00000 194 4.1075 0.00000 195 4.1509 0.00000 196 4.3176 0.00000 197 4.4654 0.00000 198 4.4822 0.00000 199 4.5026 0.00000 200 4.5823 0.00000 201 4.6340 0.00000 202 4.6958 0.00000 203 4.7909 0.00000 204 4.7964 0.00000 205 4.8271 0.00000 206 5.0010 0.00000 207 5.0536 0.00000 208 5.1410 0.00000 209 5.1714 0.00000 210 5.2457 0.00000 211 5.3890 0.00000 212 5.4188 0.00000 213 5.4559 0.00000 214 5.5015 0.00000 215 5.5662 0.00000 216 5.5767 0.00000 217 5.6668 0.00000 218 5.7576 0.00000 219 5.7967 0.00000 220 5.8001 0.00000 221 5.8954 0.00000 222 5.9329 0.00000 223 5.9719 0.00000 224 6.0720 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2741 2.00000 2 -28.2741 2.00000 3 -26.4077 2.00000 4 -26.4077 2.00000 5 -25.5795 2.00000 6 -25.5795 2.00000 7 -25.3833 2.00000 8 -25.3833 2.00000 9 -25.0767 2.00000 10 -25.0767 2.00000 11 -24.9373 2.00000 12 -24.9373 2.00000 13 -24.4764 2.00000 14 -24.4764 2.00000 15 -24.4177 2.00000 16 -24.4176 2.00000 17 -24.1380 2.00000 18 -24.1380 2.00000 19 -24.0897 2.00000 20 -24.0897 2.00000 21 -23.8695 2.00000 22 -23.8695 2.00000 23 -23.4317 2.00000 24 -23.4317 2.00000 25 -23.0964 2.00000 26 -23.0964 2.00000 27 -22.1785 2.00000 28 -22.1784 2.00000 29 -21.8367 2.00000 30 -21.8366 2.00000 31 -21.5594 2.00000 32 -21.5594 2.00000 33 -21.1596 2.00000 34 -21.1595 2.00000 35 -20.3190 2.00000 36 -20.3190 2.00000 37 -20.2547 2.00000 38 -20.2547 2.00000 39 -20.0782 2.00000 40 -20.0782 2.00000 41 -14.4599 2.00000 42 -14.4599 2.00000 43 -14.2971 2.00000 44 -14.2971 2.00000 45 -13.3950 2.00000 46 -13.3950 2.00000 47 -13.2770 2.00000 48 -13.2770 2.00000 49 -12.9984 2.00000 50 -12.9984 2.00000 51 -12.7265 2.00000 52 -12.7265 2.00000 53 -12.5843 2.00000 54 -12.5843 2.00000 55 -11.6736 2.00000 56 -11.6736 2.00000 57 -11.5292 2.00000 58 -11.5292 2.00000 59 -11.3662 2.00000 60 -11.3662 2.00000 61 -11.2271 2.00000 62 -11.2271 2.00000 63 -11.0805 2.00000 64 -11.0805 2.00000 65 -10.7718 2.00000 66 -10.7718 2.00000 67 -10.6500 2.00000 68 -10.6500 2.00000 69 -10.5297 2.00000 70 -10.5297 2.00000 71 -10.0978 2.00000 72 -10.0978 2.00000 73 -9.9980 2.00000 74 -9.9980 2.00000 75 -9.8671 2.00000 76 -9.8671 2.00000 77 -9.6758 2.00000 78 -9.6758 2.00000 79 -9.6278 2.00000 80 -9.6278 2.00000 81 -9.5802 2.00000 82 -9.5802 2.00000 83 -9.4474 2.00000 84 -9.4474 2.00000 85 -8.9646 2.00000 86 -8.9646 2.00000 87 -8.5493 2.00000 88 -8.5493 2.00000 89 -8.4020 2.00000 90 -8.4020 2.00000 91 -8.3043 2.00000 92 -8.3043 2.00000 93 -8.2494 2.00000 94 -8.2494 2.00000 95 -8.0995 2.00000 96 -8.0995 2.00000 97 -7.9986 2.00000 98 -7.9985 2.00000 99 -7.8518 2.00000 100 -7.8518 2.00000 101 -7.7877 2.00000 102 -7.7877 2.00000 103 -7.6518 2.00000 104 -7.6518 2.00000 105 -7.6014 2.00000 106 -7.6014 2.00000 107 -7.5642 2.00000 108 -7.5642 2.00000 109 -7.5433 2.00000 110 -7.5433 2.00000 111 -7.5142 2.00000 112 -7.5142 2.00000 113 -7.3644 2.00000 114 -7.3644 2.00000 115 -7.0800 2.00000 116 -7.0800 2.00000 117 -6.8390 2.00000 118 -6.8390 2.00000 119 -6.6589 2.00000 120 -6.6589 2.00000 121 -6.6191 2.00000 122 -6.6190 2.00000 123 -6.4324 2.00000 124 -6.4323 2.00000 125 -6.1304 2.00000 126 -6.1304 2.00000 127 -6.0350 2.00000 128 -6.0350 2.00000 129 -5.8992 2.00000 130 -5.8992 2.00000 131 -5.8211 2.00000 132 -5.8211 2.00000 133 -5.4461 2.00000 134 -5.4461 2.00000 135 -5.2268 2.00000 136 -5.2268 2.00000 137 -4.9685 2.00000 138 -4.9685 2.00000 139 -4.7839 2.00000 140 -4.7839 2.00000 141 -4.5059 2.00000 142 -4.5059 2.00000 143 -4.3584 2.00000 144 -4.3584 2.00000 145 -4.2412 2.00000 146 -4.2412 2.00000 147 -3.9235 2.00000 148 -3.9235 2.00000 149 -3.7425 2.00000 150 -3.7425 2.00000 151 -3.7034 2.00000 152 -3.7034 2.00000 153 -3.4077 2.00000 154 -3.4076 2.00000 155 -2.4326 2.00000 156 -2.4325 2.00000 157 -2.1638 2.00000 158 -2.1638 2.00000 159 -1.9035 1.93002 160 -1.9035 1.93000 161 -1.4399 0.00000 162 -1.4399 0.00000 163 0.3274 0.00000 164 0.3274 0.00000 165 1.0126 0.00000 166 1.0126 0.00000 167 1.1476 0.00000 168 1.1476 0.00000 169 1.6114 0.00000 170 1.6114 0.00000 171 1.9215 0.00000 172 1.9215 0.00000 173 2.4104 0.00000 174 2.4104 0.00000 175 2.7776 0.00000 176 2.7776 0.00000 177 2.9051 0.00000 178 2.9051 0.00000 179 3.1353 0.00000 180 3.1354 0.00000 181 3.1774 0.00000 182 3.1774 0.00000 183 3.2693 0.00000 184 3.2693 0.00000 185 3.4121 0.00000 186 3.4121 0.00000 187 3.6174 0.00000 188 3.6174 0.00000 189 3.7080 0.00000 190 3.7081 0.00000 191 3.9492 0.00000 192 3.9493 0.00000 193 4.2264 0.00000 194 4.2264 0.00000 195 4.2455 0.00000 196 4.2456 0.00000 197 4.3505 0.00000 198 4.3505 0.00000 199 4.4509 0.00000 200 4.4509 0.00000 201 4.6881 0.00000 202 4.6885 0.00000 203 4.7916 0.00000 204 4.7918 0.00000 205 4.9316 0.00000 206 4.9317 0.00000 207 5.0281 0.00000 208 5.0282 0.00000 209 5.0809 0.00000 210 5.0810 0.00000 211 5.2940 0.00000 212 5.2941 0.00000 213 5.4557 0.00000 214 5.4558 0.00000 215 5.6272 0.00000 216 5.6275 0.00000 217 5.6898 0.00000 218 5.6899 0.00000 219 5.7040 0.00000 220 5.7041 0.00000 221 5.8442 0.00000 222 5.8442 0.00000 223 5.8952 0.00000 224 5.8953 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2728 2.00000 2 -28.2710 2.00000 3 -26.4080 2.00000 4 -26.4071 2.00000 5 -25.5900 2.00000 6 -25.5633 2.00000 7 -25.3896 2.00000 8 -25.3876 2.00000 9 -25.0756 2.00000 10 -25.0657 2.00000 11 -24.9777 2.00000 12 -24.9258 2.00000 13 -24.5317 2.00000 14 -24.5226 2.00000 15 -24.4172 2.00000 16 -24.4166 2.00000 17 -24.1796 2.00000 18 -24.1735 2.00000 19 -24.0187 2.00000 20 -23.9701 2.00000 21 -23.8875 2.00000 22 -23.8248 2.00000 23 -23.4349 2.00000 24 -23.4338 2.00000 25 -23.1016 2.00000 26 -23.0879 2.00000 27 -22.1766 2.00000 28 -22.1748 2.00000 29 -21.8688 2.00000 30 -21.8566 2.00000 31 -21.5534 2.00000 32 -21.5161 2.00000 33 -21.1882 2.00000 34 -21.1253 2.00000 35 -20.3203 2.00000 36 -20.3071 2.00000 37 -20.2788 2.00000 38 -20.2682 2.00000 39 -20.0914 2.00000 40 -20.0475 2.00000 41 -14.5480 2.00000 42 -14.4870 2.00000 43 -14.3034 2.00000 44 -14.2918 2.00000 45 -13.5619 2.00000 46 -13.3588 2.00000 47 -13.2810 2.00000 48 -13.2677 2.00000 49 -13.0617 2.00000 50 -13.0053 2.00000 51 -12.8333 2.00000 52 -12.7689 2.00000 53 -12.5425 2.00000 54 -12.3950 2.00000 55 -11.7044 2.00000 56 -11.6332 2.00000 57 -11.5212 2.00000 58 -11.5203 2.00000 59 -11.3668 2.00000 60 -11.2266 2.00000 61 -11.2170 2.00000 62 -11.1224 2.00000 63 -10.9896 2.00000 64 -10.9857 2.00000 65 -10.8190 2.00000 66 -10.7434 2.00000 67 -10.7234 2.00000 68 -10.5983 2.00000 69 -10.5160 2.00000 70 -10.4361 2.00000 71 -10.0801 2.00000 72 -10.0198 2.00000 73 -9.9872 2.00000 74 -9.9615 2.00000 75 -9.9324 2.00000 76 -9.9013 2.00000 77 -9.7917 2.00000 78 -9.7111 2.00000 79 -9.7014 2.00000 80 -9.5891 2.00000 81 -9.5785 2.00000 82 -9.5091 2.00000 83 -9.4345 2.00000 84 -9.3482 2.00000 85 -9.0391 2.00000 86 -9.0235 2.00000 87 -8.6438 2.00000 88 -8.5006 2.00000 89 -8.4523 2.00000 90 -8.4108 2.00000 91 -8.3930 2.00000 92 -8.3128 2.00000 93 -8.1847 2.00000 94 -8.1520 2.00000 95 -8.1345 2.00000 96 -8.0561 2.00000 97 -8.0072 2.00000 98 -7.9724 2.00000 99 -7.9288 2.00000 100 -7.8973 2.00000 101 -7.8155 2.00000 102 -7.7561 2.00000 103 -7.7023 2.00000 104 -7.6768 2.00000 105 -7.6341 2.00000 106 -7.6327 2.00000 107 -7.5702 2.00000 108 -7.5643 2.00000 109 -7.5225 2.00000 110 -7.5190 2.00000 111 -7.4662 2.00000 112 -7.4469 2.00000 113 -7.4115 2.00000 114 -7.3740 2.00000 115 -7.1244 2.00000 116 -7.0631 2.00000 117 -6.8676 2.00000 118 -6.7877 2.00000 119 -6.6648 2.00000 120 -6.6458 2.00000 121 -6.6289 2.00000 122 -6.5585 2.00000 123 -6.4480 2.00000 124 -6.2869 2.00000 125 -6.2068 2.00000 126 -6.1565 2.00000 127 -6.1335 2.00000 128 -6.0821 2.00000 129 -5.9184 2.00000 130 -5.8969 2.00000 131 -5.8692 2.00000 132 -5.8665 2.00000 133 -5.5461 2.00000 134 -5.4211 2.00000 135 -5.2021 2.00000 136 -5.1954 2.00000 137 -4.9817 2.00000 138 -4.9777 2.00000 139 -4.8393 2.00000 140 -4.8364 2.00000 141 -4.5253 2.00000 142 -4.4849 2.00000 143 -4.3670 2.00000 144 -4.3088 2.00000 145 -4.2428 2.00000 146 -4.2196 2.00000 147 -3.9359 2.00000 148 -3.9122 2.00000 149 -3.7806 2.00000 150 -3.7343 2.00000 151 -3.7173 2.00000 152 -3.6795 2.00000 153 -3.4056 2.00000 154 -3.3886 2.00000 155 -2.4650 2.00000 156 -2.4056 2.00000 157 -2.1823 2.00000 158 -2.1318 2.00000 159 -1.9057 1.93932 160 -1.9044 1.93392 161 -1.1790 0.00000 162 -1.1324 0.00000 163 -0.1643 0.00000 164 0.0046 0.00000 165 0.7766 0.00000 166 0.9636 0.00000 167 1.2688 0.00000 168 1.5909 0.00000 169 1.7593 0.00000 170 1.8280 0.00000 171 1.9907 0.00000 172 2.0358 0.00000 173 2.4794 0.00000 174 2.5342 0.00000 175 2.5811 0.00000 176 2.7476 0.00000 177 2.7988 0.00000 178 2.8623 0.00000 179 2.9885 0.00000 180 3.0483 0.00000 181 3.1987 0.00000 182 3.2484 0.00000 183 3.3042 0.00000 184 3.3538 0.00000 185 3.3869 0.00000 186 3.4120 0.00000 187 3.5501 0.00000 188 3.6118 0.00000 189 3.6563 0.00000 190 3.7439 0.00000 191 3.8553 0.00000 192 3.8813 0.00000 193 4.0280 0.00000 194 4.1771 0.00000 195 4.2750 0.00000 196 4.3277 0.00000 197 4.3979 0.00000 198 4.4847 0.00000 199 4.5053 0.00000 200 4.5249 0.00000 201 4.6973 0.00000 202 4.8019 0.00000 203 4.8056 0.00000 204 4.9008 0.00000 205 4.9485 0.00000 206 5.0058 0.00000 207 5.0473 0.00000 208 5.0872 0.00000 209 5.2299 0.00000 210 5.2612 0.00000 211 5.3544 0.00000 212 5.3852 0.00000 213 5.4508 0.00000 214 5.5027 0.00000 215 5.5304 0.00000 216 5.5839 0.00000 217 5.6670 0.00000 218 5.6733 0.00000 219 5.7271 0.00000 220 5.7865 0.00000 221 5.7918 0.00000 222 5.8909 0.00000 223 5.9210 0.00000 224 5.9655 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.001 0.011 -0.008 -0.002 0.024 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.002 10.348 0.000 -0.001 14.567 0.001 -0.001 0.006 0.024 0.000 10.350 0.002 0.001 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.003 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.003 -0.001 0.096 0.004 0.004 -0.010 -0.000 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.000 0.019 -0.010 0.024 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 0.000 0.019 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289244 Edisp (eV): -5.21060 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78580.77971 78738.12302-85250.27200 -303.22278 556.32761 107.11500 Hartree 83387.48718 83641.22804-77679.56833 -117.18344 256.31562 83.70749 E(xc) -1469.87209 -1470.36900 -1472.67710 -1.03161 1.59225 0.16723 Local ************************158593.03958 373.69217 -736.53301 -191.55394 n-local -844.30309 -838.26331 -852.16894 -2.18341 2.21759 0.80568 augment 206.30676 211.40000 218.19207 2.96832 -5.08780 0.16972 Kinetic 6056.97545 6116.48796 6233.16596 46.49321 -75.02961 0.27096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69749 -6.74519 -5.79194 0.04881 0.15669 -0.03719 ------------------------------------------------------------------------------------- Total 2.39687 -3.08589 -3.34205 -0.41873 -0.04067 0.64495 in kB 2.06898 -2.66374 -2.88487 -0.36145 -0.03511 0.55672 external pressure = -1.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 -.133E+01 0.148E+03 -.299E+01 0.146E+01 -.150E+03 -.861E+00 -.154E+00 0.139E+01 0.664E-04 0.219E-03 0.717E-03 0.387E+01 -.133E+01 0.148E+03 -.299E+01 0.146E+01 -.150E+03 -.861E+00 -.154E+00 0.139E+01 0.558E-04 0.334E-03 0.734E-03 0.345E+01 -.957E+00 -.280E+03 -.369E+01 0.519E+00 0.279E+03 0.206E+00 0.432E+00 0.124E+01 0.265E-03 -.778E-05 0.536E-04 0.345E+01 -.957E+00 -.280E+03 -.369E+01 0.519E+00 0.279E+03 0.206E+00 0.432E+00 0.124E+01 0.265E-03 -.364E-05 0.550E-04 -.448E+01 -.132E+02 -.287E+03 0.372E+01 0.148E+02 0.282E+03 0.753E+00 -.155E+01 0.549E+01 -.821E-03 0.919E-03 -.378E-02 0.503E+01 0.714E+01 0.992E+03 -.655E+01 -.949E+01 -.999E+03 0.152E+01 0.238E+01 0.619E+01 0.153E-02 0.262E-02 0.354E-02 -.448E+01 -.132E+02 -.287E+03 0.372E+01 0.148E+02 0.282E+03 0.753E+00 -.155E+01 0.549E+01 -.818E-03 0.950E-03 -.376E-02 0.503E+01 0.714E+01 0.992E+03 -.655E+01 -.949E+01 -.999E+03 0.152E+01 0.238E+01 0.619E+01 0.153E-02 0.256E-02 0.405E-02 -.187E+03 0.109E+03 -.202E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.824E+01 0.148E-02 -.630E-04 -.424E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.143E+02 -.126E-02 0.511E-03 0.450E-02 -.187E+03 0.109E+03 -.202E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.824E+01 0.149E-02 -.723E-04 -.427E-02 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.143E+02 -.147E-02 0.512E-03 0.371E-02 -.341E+02 -.103E+03 -.823E+03 0.378E+02 0.117E+03 0.855E+03 -.379E+01 -.132E+02 -.317E+02 -.556E-03 0.216E-02 -.696E-03 -.181E+01 0.219E+03 0.127E+04 0.204E+01 -.257E+03 -.131E+04 -.246E+00 0.387E+02 0.373E+02 0.130E-02 -.467E-02 0.759E-03 -.341E+02 -.103E+03 -.823E+03 0.378E+02 0.117E+03 0.855E+03 -.379E+01 -.132E+02 -.317E+02 -.557E-03 0.218E-02 -.687E-03 -.181E+01 0.219E+03 0.127E+04 0.204E+01 -.257E+03 -.131E+04 -.246E+00 0.387E+02 0.373E+02 0.989E-03 -.280E-02 0.249E-02 0.564E+01 -.186E+03 0.853E+02 -.758E+01 0.222E+03 -.120E+03 0.197E+01 -.361E+02 0.349E+02 0.764E-03 -.136E-02 -.313E-02 0.578E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.604E+01 0.141E+02 -.299E+02 0.398E-03 -.725E-03 0.697E-02 0.564E+01 -.186E+03 0.853E+02 -.758E+01 0.222E+03 -.120E+03 0.197E+01 -.361E+02 0.349E+02 0.773E-03 -.126E-02 -.313E-02 0.578E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.604E+01 0.141E+02 -.299E+02 0.464E-03 -.310E-03 0.632E-02 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.327E+02 0.270E+02 0.451E+01 0.864E-03 0.201E-02 -.368E-02 -.247E+03 -.914E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.180E+02 0.653E+01 -.351E-03 0.562E-03 0.391E-02 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.327E+02 0.270E+02 0.451E+01 0.868E-03 0.201E-02 -.364E-02 -.247E+03 -.914E+02 0.103E+04 0.282E+03 0.109E+03 -.103E+04 -.355E+02 -.180E+02 0.653E+01 0.187E-03 0.725E-03 0.446E-02 -.216E+02 -.232E+02 0.232E+03 0.128E+02 0.243E+02 -.271E+03 0.873E+01 -.109E+01 0.388E+02 -.450E-02 0.113E-02 0.993E-03 0.248E+02 0.383E+02 0.576E+03 -.183E+02 -.487E+02 -.549E+03 -.648E+01 0.104E+02 -.269E+02 -.258E-02 -.941E-03 0.247E-02 -.216E+02 -.232E+02 0.232E+03 0.128E+02 0.243E+02 -.271E+03 0.873E+01 -.109E+01 0.388E+02 -.441E-02 0.124E-02 0.897E-03 0.248E+02 0.383E+02 0.576E+03 -.183E+02 -.487E+02 -.549E+03 -.648E+01 0.104E+02 -.269E+02 -.299E-02 -.396E-03 0.252E-02 -.309E+02 0.324E+02 0.632E+02 0.687E+02 -.478E+02 -.486E+02 -.378E+02 0.154E+02 -.146E+02 -.456E-02 0.542E-02 -.360E-02 0.522E+02 -.595E+02 0.786E+03 -.784E+02 0.710E+02 -.779E+03 0.261E+02 -.115E+02 -.693E+01 -.482E-03 -.168E-02 0.710E-02 -.309E+02 0.324E+02 0.632E+02 0.687E+02 -.478E+02 -.486E+02 -.378E+02 0.154E+02 -.146E+02 -.442E-02 0.523E-02 -.353E-02 0.522E+02 -.595E+02 0.786E+03 -.784E+02 0.710E+02 -.779E+03 0.261E+02 -.115E+02 -.693E+01 -.741E-03 -.247E-02 0.691E-02 0.467E+02 -.224E+02 0.195E+03 -.673E+02 0.387E+02 -.167E+03 0.207E+02 -.164E+02 -.273E+02 0.229E-02 -.180E-02 0.377E-02 -.505E+02 -.701E+01 0.498E+03 0.354E+02 -.841E+01 -.474E+03 0.151E+02 0.154E+02 -.243E+02 0.828E-03 -.254E-03 0.431E-02 0.467E+02 -.224E+02 0.195E+03 -.673E+02 0.387E+02 -.167E+03 0.207E+02 -.164E+02 -.273E+02 0.234E-02 -.161E-02 0.421E-02 -.505E+02 -.701E+01 0.498E+03 0.354E+02 -.841E+01 -.474E+03 0.151E+02 0.154E+02 -.243E+02 0.600E-03 -.142E-03 0.401E-02 0.498E+01 -.351E+01 -.748E+03 -.216E+02 0.515E+01 0.775E+03 0.167E+02 -.160E+01 -.273E+02 0.271E-02 -.587E-03 -.199E-02 0.105E+02 0.486E+01 -.108E+04 -.266E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.339E-02 0.125E-02 0.498E-02 0.498E+01 -.351E+01 -.748E+03 -.216E+02 0.515E+01 0.775E+03 0.167E+02 -.160E+01 -.273E+02 0.273E-02 -.574E-03 -.201E-02 0.105E+02 0.486E+01 -.108E+04 -.266E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.339E-02 0.126E-02 0.499E-02 0.899E+01 0.285E+01 -.808E+03 0.533E+01 -.491E+00 0.836E+03 -.144E+02 -.234E+01 -.279E+02 0.141E-02 0.233E-02 -.152E-02 -.310E+02 0.117E+02 -.105E+04 0.673E+02 -.244E+01 0.106E+04 -.363E+02 -.925E+01 -.515E+01 0.109E-02 0.540E-03 0.180E-02 0.899E+01 0.285E+01 -.808E+03 0.533E+01 -.491E+00 0.836E+03 -.144E+02 -.234E+01 -.279E+02 0.141E-02 0.232E-02 -.151E-02 -.310E+02 0.117E+02 -.105E+04 0.673E+02 -.244E+01 0.106E+04 -.363E+02 -.925E+01 -.515E+01 0.109E-02 0.540E-03 0.180E-02 -.111E+02 -.418E+02 -.109E+04 0.244E+02 0.527E+02 0.105E+04 -.133E+02 -.109E+02 0.379E+02 0.138E-02 -.433E-02 0.474E-02 0.589E+01 -.471E+00 -.432E+03 -.542E+01 0.957E+01 0.459E+03 -.473E+00 -.911E+01 -.275E+02 -.367E-03 0.432E-05 -.549E-02 -.111E+02 -.418E+02 -.109E+04 0.244E+02 0.527E+02 0.105E+04 -.133E+02 -.109E+02 0.379E+02 0.137E-02 -.433E-02 0.474E-02 0.589E+01 -.471E+00 -.432E+03 -.542E+01 0.957E+01 0.459E+03 -.473E+00 -.911E+01 -.275E+02 -.368E-03 -.236E-04 -.551E-02 0.115E+02 -.458E+02 -.284E+02 -.138E+02 0.514E+02 0.341E+02 0.225E+01 -.557E+01 -.568E+01 -.262E-04 -.848E-04 -.495E-03 0.249E+01 0.179E+02 0.173E+03 -.597E+00 -.210E+02 -.178E+03 -.191E+01 0.309E+01 0.498E+01 -.172E-03 0.754E-05 0.776E-03 0.115E+02 -.458E+02 -.284E+02 -.138E+02 0.514E+02 0.341E+02 0.225E+01 -.557E+01 -.568E+01 -.199E-04 -.762E-04 -.508E-03 0.249E+01 0.179E+02 0.173E+03 -.597E+00 -.210E+02 -.178E+03 -.191E+01 0.309E+01 0.498E+01 -.233E-03 0.743E-04 0.759E-03 -.456E+02 0.336E+02 -.154E+01 0.511E+02 -.387E+02 0.495E+01 -.550E+01 0.506E+01 -.337E+01 -.548E-04 -.284E-04 -.587E-04 0.368E+02 -.211E+02 0.126E+03 -.417E+02 0.260E+02 -.128E+03 0.481E+01 -.489E+01 0.185E+01 0.183E-03 -.413E-03 0.788E-03 -.456E+02 0.336E+02 -.154E+01 0.511E+02 -.387E+02 0.495E+01 -.550E+01 0.506E+01 -.337E+01 -.474E-04 -.493E-05 -.681E-04 0.368E+02 -.211E+02 0.126E+03 -.417E+02 0.260E+02 -.128E+03 0.481E+01 -.489E+01 0.185E+01 0.163E-03 -.320E-03 0.770E-03 0.567E+02 0.409E+02 0.581E+02 -.627E+02 -.453E+02 -.616E+02 0.607E+01 0.440E+01 0.353E+01 -.102E-04 0.415E-03 -.948E-05 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.253E+02 -.117E+03 -.640E+01 -.353E+01 -.645E+00 -.379E-03 -.209E-03 0.812E-03 0.567E+02 0.409E+02 0.581E+02 -.627E+02 -.453E+02 -.616E+02 0.607E+01 0.440E+01 0.353E+01 0.313E-05 0.378E-03 -.808E-05 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.253E+02 -.117E+03 -.640E+01 -.353E+01 -.645E+00 -.423E-03 -.313E-03 0.823E-03 0.310E+02 -.638E+02 0.370E+01 -.339E+02 0.715E+02 -.267E+01 0.289E+01 -.770E+01 -.102E+01 0.891E-04 -.345E-03 -.557E-03 -.124E+02 0.273E+02 0.191E+03 0.133E+02 -.333E+02 -.195E+03 -.897E+00 0.598E+01 0.437E+01 0.256E-04 0.733E-04 0.887E-03 0.310E+02 -.638E+02 0.370E+01 -.339E+02 0.715E+02 -.267E+01 0.289E+01 -.770E+01 -.102E+01 0.101E-03 -.361E-03 -.537E-03 -.124E+02 0.273E+02 0.191E+03 0.133E+02 -.333E+02 -.195E+03 -.897E+00 0.598E+01 0.437E+01 -.944E-05 -.582E-04 0.883E-03 -.670E+02 -.464E+01 0.606E+02 0.746E+02 0.426E+01 -.623E+02 -.761E+01 0.398E+00 0.179E+01 0.286E-03 -.147E-03 0.331E-03 -.240E+01 -.290E+01 0.157E+03 -.424E+00 0.343E+01 -.161E+03 0.285E+01 -.501E+00 0.454E+01 0.187E-03 0.127E-04 0.745E-03 -.670E+02 -.464E+01 0.606E+02 0.746E+02 0.426E+01 -.623E+02 -.761E+01 0.398E+00 0.179E+01 0.298E-03 -.117E-03 0.396E-03 -.240E+01 -.290E+01 0.157E+03 -.424E+00 0.343E+01 -.161E+03 0.285E+01 -.501E+00 0.454E+01 0.110E-03 0.330E-04 0.683E-03 0.301E+02 0.352E+02 0.840E+02 -.326E+02 -.398E+02 -.881E+02 0.244E+01 0.456E+01 0.409E+01 0.112E-03 0.316E-05 0.666E-03 -.608E+02 -.393E+02 0.106E+03 0.675E+02 0.436E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 0.305E-04 0.100E-04 0.621E-03 0.301E+02 0.352E+02 0.840E+02 -.326E+02 -.398E+02 -.881E+02 0.244E+01 0.456E+01 0.409E+01 0.103E-03 -.250E-05 0.743E-03 -.608E+02 -.393E+02 0.106E+03 0.675E+02 0.436E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 0.362E-04 0.557E-05 0.590E-03 0.518E+01 -.166E+02 -.439E+02 -.648E+01 0.206E+02 0.385E+02 0.135E+01 -.390E+01 0.538E+01 0.252E-03 -.164E-03 -.249E-03 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.819E+00 0.763E+01 0.162E+01 0.192E-03 0.842E-04 0.313E-03 0.518E+01 -.166E+02 -.439E+02 -.648E+01 0.206E+02 0.385E+02 0.135E+01 -.390E+01 0.538E+01 0.253E-03 -.162E-03 -.253E-03 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.819E+00 0.763E+01 0.162E+01 0.192E-03 0.838E-04 0.315E-03 -.492E+02 0.141E+02 -.990E+02 0.552E+02 -.179E+02 0.974E+02 -.601E+01 0.382E+01 0.157E+01 -.123E-03 0.952E-04 -.204E-03 -.481E+02 -.137E+02 -.137E+03 0.539E+02 0.156E+02 0.133E+03 -.571E+01 -.195E+01 0.387E+01 0.757E-04 0.314E-04 0.301E-03 -.492E+02 0.141E+02 -.990E+02 0.552E+02 -.179E+02 0.974E+02 -.601E+01 0.382E+01 0.157E+01 -.122E-03 0.990E-04 -.205E-03 -.481E+02 -.137E+02 -.137E+03 0.539E+02 0.156E+02 0.133E+03 -.571E+01 -.195E+01 0.387E+01 0.760E-04 0.326E-04 0.302E-03 0.430E+02 0.199E+02 -.110E+03 -.487E+02 -.239E+02 0.109E+03 0.561E+01 0.401E+01 0.158E+01 -.210E-03 0.860E-06 -.280E-03 0.703E+02 -.248E+02 -.217E+03 -.774E+02 0.273E+02 0.221E+03 0.715E+01 -.249E+01 -.356E+01 -.190E-03 -.604E-04 0.333E-03 0.430E+02 0.199E+02 -.110E+03 -.487E+02 -.239E+02 0.109E+03 0.561E+01 0.401E+01 0.158E+01 -.210E-03 -.251E-05 -.279E-03 0.703E+02 -.248E+02 -.217E+03 -.774E+02 0.273E+02 0.221E+03 0.715E+01 -.249E+01 -.356E+01 -.190E-03 -.606E-04 0.332E-03 -.339E+01 -.181E+02 -.525E+02 0.447E+01 0.222E+02 0.471E+02 -.112E+01 -.408E+01 0.538E+01 -.161E-04 0.720E-04 -.188E-03 0.649E+01 0.473E+02 -.129E+03 -.823E+01 -.532E+02 0.125E+03 0.175E+01 0.583E+01 0.395E+01 -.569E-04 -.195E-03 -.901E-04 -.339E+01 -.181E+02 -.525E+02 0.447E+01 0.222E+02 0.471E+02 -.112E+01 -.408E+01 0.538E+01 -.154E-04 0.692E-04 -.185E-03 0.649E+01 0.473E+02 -.129E+03 -.823E+01 -.532E+02 0.125E+03 0.175E+01 0.583E+01 0.395E+01 -.564E-04 -.195E-03 -.919E-04 0.674E+02 -.356E+02 -.223E+03 -.741E+02 0.390E+02 0.227E+03 0.664E+01 -.338E+01 -.383E+01 0.766E-04 -.903E-04 0.425E-03 0.388E+02 0.238E+01 -.342E+01 -.453E+02 -.299E+01 -.123E+01 0.653E+01 0.583E+00 0.464E+01 0.188E-03 -.986E-04 -.503E-03 0.674E+02 -.356E+02 -.223E+03 -.741E+02 0.390E+02 0.227E+03 0.664E+01 -.338E+01 -.383E+01 0.767E-04 -.906E-04 0.425E-03 0.388E+02 0.238E+01 -.342E+01 -.453E+02 -.299E+01 -.123E+01 0.653E+01 0.583E+00 0.464E+01 0.189E-03 -.104E-03 -.509E-03 -.432E+02 0.445E+02 -.238E+03 0.475E+02 -.494E+02 0.244E+03 -.430E+01 0.495E+01 -.524E+01 -.155E-04 0.124E-03 0.583E-04 -.324E+02 0.213E+02 -.113E+02 0.388E+02 -.238E+02 0.747E+01 -.627E+01 0.255E+01 0.383E+01 -.172E-03 0.257E-04 -.537E-03 -.432E+02 0.445E+02 -.238E+03 0.475E+02 -.494E+02 0.244E+03 -.430E+01 0.495E+01 -.524E+01 -.154E-04 0.124E-03 0.584E-04 -.324E+02 0.213E+02 -.113E+02 0.388E+02 -.238E+02 0.747E+01 -.627E+01 0.255E+01 0.383E+01 -.171E-03 0.298E-04 -.531E-03 ----------------------------------------------------------------------------------------------- 0.164E+02 0.515E+02 0.899E+02 0.568E-12 -.167E-12 -.103E-11 -.164E+02 -.515E+02 -.900E+02 0.841E-02 0.731E-02 0.541E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11756 -0.10518 15.11073 0.040101 -0.019779 0.013778 3.48767 4.84511 15.11073 0.040101 -0.019779 0.013778 6.88469 9.10039 21.20669 -0.024829 -0.019913 -0.034541 3.27945 4.15010 21.20669 -0.024829 -0.019913 -0.034541 3.13319 8.12950 18.87166 0.004799 -0.032172 0.044588 3.86269 1.64763 12.58267 -0.005262 0.029249 -0.017115 6.73843 3.17920 18.87166 0.004799 -0.032172 0.044588 0.25746 6.59793 12.58267 -0.005262 0.029249 -0.017115 0.77538 2.37462 18.71069 0.016907 -0.006084 0.013393 6.42165 7.62485 12.38549 0.010217 -0.031842 0.007628 4.38061 7.32492 18.71069 0.016907 -0.006084 0.013393 2.81642 2.67456 12.38549 0.010217 -0.031842 0.007628 3.19544 8.78965 20.27656 0.004004 -0.020134 -0.014669 3.86673 0.59019 11.60236 -0.016144 0.017676 0.019144 6.80067 3.83935 20.27656 0.004004 -0.020134 -0.014669 0.26150 5.54048 11.60236 -0.016144 0.017676 0.019144 3.02056 9.16664 17.87384 0.029996 0.038518 -0.024557 3.62350 1.01710 14.00214 0.010315 0.006995 0.033349 6.62580 4.21635 17.87384 0.029996 0.038518 -0.024557 0.01827 5.96740 14.00214 0.010315 0.006995 0.033349 1.97436 7.19179 18.89565 -0.007897 0.019018 -0.025310 5.20859 2.33637 12.69402 -0.007232 -0.002721 -0.000335 5.57959 2.24150 18.89565 -0.007897 0.019018 -0.025310 1.60335 7.28666 12.69402 -0.007232 -0.002721 -0.000335 1.31125 0.78099 16.37842 -0.010761 0.009903 -0.013657 5.37575 8.91515 14.33074 0.051754 -0.035962 -0.031272 4.91648 5.73129 16.37842 -0.010761 0.009903 -0.013657 1.77051 3.96486 14.33074 0.051754 -0.035962 -0.031272 2.11856 4.95570 16.86635 -0.038724 -0.014660 -0.004689 4.84896 4.77277 13.67846 -0.020605 -0.006069 0.007521 5.72380 0.00541 16.86635 -0.038724 -0.014660 -0.004689 1.24372 9.72306 13.67846 -0.020605 -0.006069 0.007521 0.55292 7.82854 15.80845 0.037818 -0.030443 -0.016753 6.62441 1.92868 14.74194 -0.013355 0.003417 -0.006183 4.15815 2.87825 15.80845 0.037818 -0.030443 -0.016753 3.01918 6.87898 14.74194 -0.013355 0.003417 -0.006183 1.14834 0.60270 20.59099 0.010329 0.028203 -0.044108 1.28231 7.92844 21.92365 0.012808 0.012973 -0.008522 4.75357 5.55299 20.59099 0.010329 0.028203 -0.044108 4.88754 2.97815 21.92365 0.012808 0.012973 -0.008522 1.68218 5.39900 20.77582 -0.010278 0.014635 0.013654 1.96647 2.72688 22.07538 0.002173 -0.012151 0.014362 5.28742 0.44871 20.77582 -0.010278 0.014635 0.013654 5.57170 7.67718 22.07538 0.002173 -0.012151 0.014362 3.41962 5.10109 23.13112 -0.032792 0.004519 -0.008647 3.20360 3.22248 19.44056 0.001169 -0.002084 0.024578 7.02485 0.15080 23.13112 -0.032792 0.004519 -0.008647 6.80883 8.17277 19.44056 0.001169 -0.002084 0.024578 1.05403 1.42419 17.06539 -0.021132 -0.026608 0.000681 5.70066 8.40418 13.49408 -0.005565 -0.003896 0.011442 4.65926 6.37449 17.06539 -0.021132 -0.026608 0.000681 2.09543 3.45388 13.49408 -0.005565 -0.003896 0.011442 1.96213 0.18667 16.80311 -0.004069 -0.001988 0.016042 4.70099 9.61186 14.05743 -0.017395 0.012787 -0.016517 5.56737 5.13697 16.80311 -0.004069 -0.001988 0.016042 1.09575 4.66157 14.05743 -0.017395 0.012787 -0.016517 1.38618 4.45616 16.45166 0.010739 0.000346 -0.003763 5.72772 5.24057 13.76304 -0.008581 -0.008982 0.027224 4.99142 9.40645 16.45166 0.010739 0.000346 -0.003763 2.12248 0.29028 13.76304 -0.008581 -0.008982 0.027224 1.75941 5.85835 16.97608 -0.016689 0.018385 -0.027282 4.98437 3.96669 13.10577 0.002740 0.020923 0.012848 5.36464 0.90805 16.97608 -0.016689 0.018385 -0.027282 1.37913 8.91698 13.10577 0.002740 0.020923 0.012848 1.51453 7.77521 15.57736 -0.054269 0.031612 -0.007521 6.06760 2.04257 13.85627 0.011217 0.009775 -0.009858 5.11977 2.82492 15.57736 -0.054269 0.031612 -0.007521 2.46237 6.99286 13.85627 0.011217 0.009775 -0.009858 0.19491 7.12270 15.15866 -0.033494 -0.011089 0.029118 0.23484 2.44850 14.59064 -0.010110 0.000055 -0.014123 3.80015 2.17241 15.15866 -0.033494 -0.011089 0.029118 3.84008 7.39880 14.59064 -0.010110 0.000055 -0.014123 0.95499 1.18481 19.78037 0.034541 0.006000 0.009010 1.18611 6.96780 21.70768 0.008899 -0.002891 -0.025755 4.56022 6.13511 19.78037 0.034541 0.006000 0.009010 4.79135 2.01751 21.70768 0.008899 -0.002891 -0.025755 1.97105 0.07672 20.36455 -0.001669 0.013247 -0.049831 2.07931 8.19039 21.36826 0.006604 -0.010435 0.031965 5.57628 5.02701 20.36455 -0.001669 0.013247 -0.049831 5.68455 3.24010 21.36826 0.006604 -0.010435 0.031965 0.88413 4.83170 20.53654 -0.028269 -0.021183 0.000409 1.12968 3.01031 22.48043 0.019166 0.046411 -0.002626 4.48937 -0.11860 20.53654 -0.028269 -0.021183 0.000409 4.73492 7.96060 22.48043 0.019166 0.046411 -0.002626 1.84083 6.00322 19.97571 -0.018726 0.002507 0.026214 1.70552 1.92570 21.52875 0.022567 -0.019676 -0.001028 5.44606 1.05292 19.97571 -0.018726 0.002507 0.026214 5.31076 6.87599 21.52875 0.022567 -0.019676 -0.001028 2.65145 5.47489 23.59786 0.015811 -0.008167 0.011515 2.40764 3.14600 18.86599 -0.008305 -0.009633 0.015018 6.25669 0.52459 23.59786 0.015811 -0.008167 0.011515 6.01287 8.09629 18.86599 -0.008305 -0.009633 0.015018 0.29101 -0.41888 23.76185 -0.009911 -0.012282 0.023446 0.39287 7.84674 18.94864 0.061390 0.023691 0.001737 3.89625 4.53141 23.76185 -0.009911 -0.012282 0.023446 3.99810 2.89645 18.94864 0.061390 0.023691 0.001737 ----------------------------------------------------------------------------------- total drift: -0.003489 0.000190 0.001806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5566292670 eV energy without entropy= -504.5409781805 energy(sigma->0) = -504.54880372 d Force = 0.3014954E-02[ 0.125E-02, 0.478E-02] d Energy = 0.3016379E-02-0.142E-05 d Force =-0.5665750E+01[-0.565E+01,-0.568E+01] d Ewald =-0.5665750E+01-0.793E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003016 1 .order -0.003015 -0.004778 -0.001251 (g-gl).g = 0.154E-01 g.g = 0.150E-01 gl.gl = 0.137E-01 g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho =-0.157E-03 gamma = 1.12353 trial = 0.32236 opt step = 0.43675 (harmonic = 0.43675) maximal distance =0.00733883 next E = -504.556850 (d E = -0.00324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5827690E-04 (-0.2481696E-01) number of electron 319.9999994 magnetization augmentation part 24.2814846 magnetization free energy = -0.499345968953E+03 energy without entropy= -0.499329996340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5446923E-03 (-0.5265939E-03) number of electron 319.9999994 magnetization augmentation part 24.2872816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8304 0.8304 free energy = -0.499346513646E+03 energy without entropy= -0.499332226053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4488533E-03 (-0.4453344E-04) number of electron 319.9999994 magnetization augmentation part 24.2699411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 1.1381 0.2040 free energy = -0.499346962499E+03 energy without entropy= -0.499328289302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5580873E-03 (-0.2281910E-04) number of electron 319.9999994 magnetization augmentation part 24.2840593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 2.0496 0.9731 0.1880 free energy = -0.499346404412E+03 energy without entropy= -0.499331133285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6984919E-07 (-0.9308888E-05) number of electron 319.9999994 magnetization augmentation part 24.2840593 magnetization free energy = -0.499346404342E+03 energy without entropy= -0.499330666097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5678 2 -41.5678 3 -44.5249 4 -44.5249 5 -99.8442 6 -96.0140 7 -99.8442 8 -96.0137 9 -79.5952 10 -75.7038 11 -79.5952 12 -75.7042 13 -79.8283 14 -75.3199 15 -79.8283 16 -75.3193 17 -79.1970 18 -76.1553 19 -79.1970 20 -76.1552 21 -79.5478 22 -75.9589 23 -79.5478 24 -75.9585 25 -78.3498 26 -77.0815 27 -78.3498 28 -77.0816 29 -78.7015 30 -76.5176 31 -78.7015 32 -76.5176 33 -77.4836 34 -77.4006 35 -77.4836 36 -77.4005 37 -80.5552 38 -80.6016 39 -80.5552 40 -80.6016 41 -80.4576 42 -80.8052 43 -80.4576 44 -80.8052 45 -81.7356 46 -79.8113 47 -81.7356 48 -79.8113 49 -42.2827 50 -39.6155 51 -42.2827 52 -39.6156 53 -42.0827 54 -40.1741 55 -42.0827 56 -40.1741 57 -42.4092 58 -39.7799 59 -42.4092 60 -39.7800 61 -42.4793 62 -39.7126 63 -42.4793 64 -39.7125 65 -41.1631 66 -39.6318 67 -41.1632 68 -39.6317 69 -40.2318 70 -41.1483 71 -40.2318 72 -41.1483 73 -43.3748 74 -44.1488 75 -43.3748 76 -44.1488 77 -43.7900 78 -43.7789 79 -43.7900 80 -43.7789 81 -43.5308 82 -44.9106 83 -43.5308 84 -44.9106 85 -43.3839 86 -43.7879 87 -43.3839 88 -43.7879 89 -45.5867 90 -43.2135 91 -45.5867 92 -43.2135 93 -45.4722 94 -43.0912 95 -45.4722 96 -43.0912 E-fermi : -1.8381 XC(G=0): -4.3234 alpha+bet : -3.1374 Fermi energy: -1.8381274749 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2664 2.00000 3 -26.4078 2.00000 4 -26.4008 2.00000 5 -25.6028 2.00000 6 -25.5559 2.00000 7 -25.3735 2.00000 8 -25.3420 2.00000 9 -25.2016 2.00000 10 -25.0310 2.00000 11 -24.9239 2.00000 12 -24.9062 2.00000 13 -24.4813 2.00000 14 -24.4719 2.00000 15 -24.4270 2.00000 16 -24.4069 2.00000 17 -24.1514 2.00000 18 -24.1293 2.00000 19 -24.1033 2.00000 20 -24.0778 2.00000 21 -23.9284 2.00000 22 -23.8130 2.00000 23 -23.4419 2.00000 24 -23.4295 2.00000 25 -23.1035 2.00000 26 -23.0879 2.00000 27 -22.1844 2.00000 28 -22.1766 2.00000 29 -21.8392 2.00000 30 -21.8378 2.00000 31 -21.6076 2.00000 32 -21.5241 2.00000 33 -21.2076 2.00000 34 -21.1123 2.00000 35 -20.3370 2.00000 36 -20.3025 2.00000 37 -20.2735 2.00000 38 -20.2388 2.00000 39 -20.1231 2.00000 40 -20.0336 2.00000 41 -14.6187 2.00000 42 -14.3067 2.00000 43 -14.2880 2.00000 44 -14.1872 2.00000 45 -13.6276 2.00000 46 -13.4669 2.00000 47 -13.2539 2.00000 48 -13.1833 2.00000 49 -13.1262 2.00000 50 -12.8256 2.00000 51 -12.7609 2.00000 52 -12.6336 2.00000 53 -12.5408 2.00000 54 -12.5107 2.00000 55 -11.8744 2.00000 56 -11.6968 2.00000 57 -11.5671 2.00000 58 -11.4471 2.00000 59 -11.3708 2.00000 60 -11.3392 2.00000 61 -11.2777 2.00000 62 -11.2403 2.00000 63 -11.1560 2.00000 64 -10.9696 2.00000 65 -10.8368 2.00000 66 -10.8157 2.00000 67 -10.6091 2.00000 68 -10.5821 2.00000 69 -10.4603 2.00000 70 -10.3188 2.00000 71 -10.1987 2.00000 72 -10.0781 2.00000 73 -10.0180 2.00000 74 -9.9688 2.00000 75 -9.9225 2.00000 76 -9.8921 2.00000 77 -9.8908 2.00000 78 -9.7558 2.00000 79 -9.6315 2.00000 80 -9.5933 2.00000 81 -9.5698 2.00000 82 -9.4771 2.00000 83 -9.4265 2.00000 84 -9.3847 2.00000 85 -9.1511 2.00000 86 -8.6645 2.00000 87 -8.6551 2.00000 88 -8.5057 2.00000 89 -8.4968 2.00000 90 -8.3799 2.00000 91 -8.3341 2.00000 92 -8.2953 2.00000 93 -8.2312 2.00000 94 -8.1846 2.00000 95 -8.1523 2.00000 96 -8.1258 2.00000 97 -8.0292 2.00000 98 -7.9906 2.00000 99 -7.8777 2.00000 100 -7.8035 2.00000 101 -7.7752 2.00000 102 -7.7582 2.00000 103 -7.7090 2.00000 104 -7.7048 2.00000 105 -7.6345 2.00000 106 -7.6271 2.00000 107 -7.6183 2.00000 108 -7.5555 2.00000 109 -7.5476 2.00000 110 -7.5062 2.00000 111 -7.4861 2.00000 112 -7.4603 2.00000 113 -7.4596 2.00000 114 -7.2423 2.00000 115 -7.1034 2.00000 116 -6.9566 2.00000 117 -6.7937 2.00000 118 -6.7735 2.00000 119 -6.7073 2.00000 120 -6.6906 2.00000 121 -6.6303 2.00000 122 -6.5993 2.00000 123 -6.5063 2.00000 124 -6.4182 2.00000 125 -6.2880 2.00000 126 -6.0912 2.00000 127 -6.0302 2.00000 128 -5.9709 2.00000 129 -5.8985 2.00000 130 -5.8979 2.00000 131 -5.8630 2.00000 132 -5.7843 2.00000 133 -5.5022 2.00000 134 -5.4204 2.00000 135 -5.2242 2.00000 136 -5.2137 2.00000 137 -4.9979 2.00000 138 -4.9480 2.00000 139 -4.8797 2.00000 140 -4.7278 2.00000 141 -4.5795 2.00000 142 -4.4467 2.00000 143 -4.4077 2.00000 144 -4.3247 2.00000 145 -4.2317 2.00000 146 -4.1822 2.00000 147 -3.9399 2.00000 148 -3.9090 2.00000 149 -3.7721 2.00000 150 -3.7655 2.00000 151 -3.6728 2.00000 152 -3.6718 2.00000 153 -3.4435 2.00000 154 -3.3862 2.00000 155 -2.4791 2.00000 156 -2.3969 2.00000 157 -2.2060 2.00000 158 -2.1204 2.00000 159 -1.9145 1.96932 160 -1.8833 1.79840 161 -1.8331 0.88764 162 -0.6554 0.00000 163 -0.0641 0.00000 164 -0.0284 0.00000 165 0.6482 0.00000 166 0.9906 0.00000 167 1.4204 0.00000 168 1.5469 0.00000 169 1.7242 0.00000 170 1.7820 0.00000 171 2.0496 0.00000 172 2.1286 0.00000 173 2.4103 0.00000 174 2.4696 0.00000 175 2.6570 0.00000 176 2.6775 0.00000 177 2.7789 0.00000 178 2.8474 0.00000 179 2.9831 0.00000 180 3.0569 0.00000 181 3.0781 0.00000 182 3.1641 0.00000 183 3.1671 0.00000 184 3.3484 0.00000 185 3.3560 0.00000 186 3.4833 0.00000 187 3.5128 0.00000 188 3.6045 0.00000 189 3.6211 0.00000 190 3.7879 0.00000 191 3.7980 0.00000 192 4.0021 0.00000 193 4.0268 0.00000 194 4.1647 0.00000 195 4.2052 0.00000 196 4.2272 0.00000 197 4.2689 0.00000 198 4.3600 0.00000 199 4.4787 0.00000 200 4.5091 0.00000 201 4.6190 0.00000 202 4.7432 0.00000 203 4.9336 0.00000 204 4.9457 0.00000 205 4.9870 0.00000 206 5.0066 0.00000 207 5.0975 0.00000 208 5.1967 0.00000 209 5.2917 0.00000 210 5.3409 0.00000 211 5.3700 0.00000 212 5.4074 0.00000 213 5.4812 0.00000 214 5.5763 0.00000 215 5.5791 0.00000 216 5.6356 0.00000 217 5.6614 0.00000 218 5.7081 0.00000 219 5.7839 0.00000 220 5.8133 0.00000 221 5.8450 0.00000 222 5.9089 0.00000 223 5.9354 0.00000 224 6.0088 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2766 2.00000 2 -28.2683 2.00000 3 -26.4059 2.00000 4 -26.4024 2.00000 5 -25.5916 2.00000 6 -25.5680 2.00000 7 -25.3679 2.00000 8 -25.3524 2.00000 9 -25.1614 2.00000 10 -25.0719 2.00000 11 -24.9337 2.00000 12 -24.9236 2.00000 13 -24.5230 2.00000 14 -24.5178 2.00000 15 -24.4213 2.00000 16 -24.4112 2.00000 17 -24.1879 2.00000 18 -24.1832 2.00000 19 -24.0085 2.00000 20 -23.9847 2.00000 21 -23.8850 2.00000 22 -23.8139 2.00000 23 -23.4419 2.00000 24 -23.4356 2.00000 25 -23.0985 2.00000 26 -23.0905 2.00000 27 -22.1801 2.00000 28 -22.1758 2.00000 29 -21.8648 2.00000 30 -21.8622 2.00000 31 -21.5659 2.00000 32 -21.5234 2.00000 33 -21.1804 2.00000 34 -21.1355 2.00000 35 -20.3195 2.00000 36 -20.3010 2.00000 37 -20.2826 2.00000 38 -20.2663 2.00000 39 -20.0931 2.00000 40 -20.0488 2.00000 41 -14.5925 2.00000 42 -14.4083 2.00000 43 -14.2993 2.00000 44 -14.2922 2.00000 45 -13.6192 2.00000 46 -13.5278 2.00000 47 -13.2477 2.00000 48 -13.1954 2.00000 49 -12.9754 2.00000 50 -12.9515 2.00000 51 -12.8552 2.00000 52 -12.7471 2.00000 53 -12.5159 2.00000 54 -12.3642 2.00000 55 -11.8271 2.00000 56 -11.7807 2.00000 57 -11.4876 2.00000 58 -11.4548 2.00000 59 -11.2819 2.00000 60 -11.2614 2.00000 61 -11.1696 2.00000 62 -11.1564 2.00000 63 -11.0587 2.00000 64 -10.9429 2.00000 65 -10.8236 2.00000 66 -10.7169 2.00000 67 -10.7079 2.00000 68 -10.5993 2.00000 69 -10.4888 2.00000 70 -10.3926 2.00000 71 -10.1427 2.00000 72 -10.0463 2.00000 73 -9.9819 2.00000 74 -9.9702 2.00000 75 -9.9549 2.00000 76 -9.8854 2.00000 77 -9.7909 2.00000 78 -9.7702 2.00000 79 -9.7085 2.00000 80 -9.6530 2.00000 81 -9.5348 2.00000 82 -9.4426 2.00000 83 -9.4410 2.00000 84 -9.3529 2.00000 85 -9.1118 2.00000 86 -8.8244 2.00000 87 -8.6224 2.00000 88 -8.5235 2.00000 89 -8.4945 2.00000 90 -8.4008 2.00000 91 -8.3493 2.00000 92 -8.3139 2.00000 93 -8.2140 2.00000 94 -8.1878 2.00000 95 -8.0926 2.00000 96 -8.0716 2.00000 97 -7.9830 2.00000 98 -7.9599 2.00000 99 -7.9333 2.00000 100 -7.8926 2.00000 101 -7.8353 2.00000 102 -7.8200 2.00000 103 -7.7635 2.00000 104 -7.7253 2.00000 105 -7.6998 2.00000 106 -7.6082 2.00000 107 -7.5982 2.00000 108 -7.5575 2.00000 109 -7.5281 2.00000 110 -7.5212 2.00000 111 -7.4621 2.00000 112 -7.4459 2.00000 113 -7.4181 2.00000 114 -7.3593 2.00000 115 -7.0176 2.00000 116 -6.9826 2.00000 117 -6.7913 2.00000 118 -6.7724 2.00000 119 -6.6874 2.00000 120 -6.6626 2.00000 121 -6.6533 2.00000 122 -6.6201 2.00000 123 -6.3912 2.00000 124 -6.3890 2.00000 125 -6.2406 2.00000 126 -6.1323 2.00000 127 -6.0917 2.00000 128 -6.0668 2.00000 129 -5.9076 2.00000 130 -5.9014 2.00000 131 -5.8776 2.00000 132 -5.8771 2.00000 133 -5.5265 2.00000 134 -5.4655 2.00000 135 -5.2170 2.00000 136 -5.2000 2.00000 137 -4.9963 2.00000 138 -4.9772 2.00000 139 -4.8696 2.00000 140 -4.7995 2.00000 141 -4.5366 2.00000 142 -4.4814 2.00000 143 -4.3495 2.00000 144 -4.3065 2.00000 145 -4.2422 2.00000 146 -4.2390 2.00000 147 -3.9285 2.00000 148 -3.9256 2.00000 149 -3.7615 2.00000 150 -3.7486 2.00000 151 -3.6913 2.00000 152 -3.6860 2.00000 153 -3.4196 2.00000 154 -3.3895 2.00000 155 -2.4506 2.00000 156 -2.4105 2.00000 157 -2.1810 2.00000 158 -2.1392 2.00000 159 -1.9129 1.96556 160 -1.8972 1.90552 161 -1.4885 0.00000 162 -0.7325 0.00000 163 -0.0865 0.00000 164 0.2448 0.00000 165 0.4174 0.00000 166 0.8270 0.00000 167 1.1192 0.00000 168 1.4797 0.00000 169 1.5553 0.00000 170 1.8910 0.00000 171 2.1377 0.00000 172 2.3048 0.00000 173 2.3872 0.00000 174 2.5444 0.00000 175 2.6228 0.00000 176 2.7233 0.00000 177 2.8431 0.00000 178 2.8568 0.00000 179 3.0865 0.00000 180 3.1216 0.00000 181 3.2229 0.00000 182 3.2672 0.00000 183 3.3097 0.00000 184 3.3781 0.00000 185 3.3798 0.00000 186 3.4013 0.00000 187 3.5220 0.00000 188 3.6764 0.00000 189 3.7820 0.00000 190 3.8113 0.00000 191 3.8212 0.00000 192 3.9043 0.00000 193 4.0295 0.00000 194 4.1073 0.00000 195 4.1508 0.00000 196 4.3181 0.00000 197 4.4652 0.00000 198 4.4833 0.00000 199 4.5029 0.00000 200 4.5822 0.00000 201 4.6337 0.00000 202 4.6959 0.00000 203 4.7905 0.00000 204 4.7976 0.00000 205 4.8266 0.00000 206 5.0017 0.00000 207 5.0546 0.00000 208 5.1405 0.00000 209 5.1726 0.00000 210 5.2464 0.00000 211 5.3906 0.00000 212 5.4184 0.00000 213 5.4561 0.00000 214 5.5004 0.00000 215 5.5664 0.00000 216 5.5768 0.00000 217 5.6663 0.00000 218 5.7592 0.00000 219 5.7970 0.00000 220 5.7997 0.00000 221 5.8952 0.00000 222 5.9337 0.00000 223 5.9739 0.00000 224 6.0722 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2747 2.00000 2 -28.2747 2.00000 3 -26.4043 2.00000 4 -26.4043 2.00000 5 -25.5762 2.00000 6 -25.5762 2.00000 7 -25.3830 2.00000 8 -25.3830 2.00000 9 -25.0753 2.00000 10 -25.0753 2.00000 11 -24.9362 2.00000 12 -24.9362 2.00000 13 -24.4775 2.00000 14 -24.4775 2.00000 15 -24.4172 2.00000 16 -24.4169 2.00000 17 -24.1461 2.00000 18 -24.1461 2.00000 19 -24.0882 2.00000 20 -24.0882 2.00000 21 -23.8632 2.00000 22 -23.8632 2.00000 23 -23.4361 2.00000 24 -23.4361 2.00000 25 -23.0963 2.00000 26 -23.0963 2.00000 27 -22.1808 2.00000 28 -22.1808 2.00000 29 -21.8391 2.00000 30 -21.8390 2.00000 31 -21.5646 2.00000 32 -21.5645 2.00000 33 -21.1637 2.00000 34 -21.1637 2.00000 35 -20.3161 2.00000 36 -20.3157 2.00000 37 -20.2563 2.00000 38 -20.2560 2.00000 39 -20.0788 2.00000 40 -20.0787 2.00000 41 -14.4597 2.00000 42 -14.4597 2.00000 43 -14.2960 2.00000 44 -14.2960 2.00000 45 -13.3942 2.00000 46 -13.3942 2.00000 47 -13.2719 2.00000 48 -13.2719 2.00000 49 -12.9971 2.00000 50 -12.9971 2.00000 51 -12.7268 2.00000 52 -12.7268 2.00000 53 -12.5850 2.00000 54 -12.5850 2.00000 55 -11.6736 2.00000 56 -11.6736 2.00000 57 -11.5292 2.00000 58 -11.5292 2.00000 59 -11.3675 2.00000 60 -11.3675 2.00000 61 -11.2272 2.00000 62 -11.2272 2.00000 63 -11.0839 2.00000 64 -11.0839 2.00000 65 -10.7730 2.00000 66 -10.7728 2.00000 67 -10.6475 2.00000 68 -10.6475 2.00000 69 -10.5290 2.00000 70 -10.5290 2.00000 71 -10.0970 2.00000 72 -10.0970 2.00000 73 -10.0002 2.00000 74 -10.0002 2.00000 75 -9.8672 2.00000 76 -9.8672 2.00000 77 -9.6760 2.00000 78 -9.6760 2.00000 79 -9.6304 2.00000 80 -9.6303 2.00000 81 -9.5795 2.00000 82 -9.5795 2.00000 83 -9.4496 2.00000 84 -9.4496 2.00000 85 -8.9670 2.00000 86 -8.9670 2.00000 87 -8.5468 2.00000 88 -8.5468 2.00000 89 -8.4030 2.00000 90 -8.4030 2.00000 91 -8.3044 2.00000 92 -8.3044 2.00000 93 -8.2484 2.00000 94 -8.2484 2.00000 95 -8.1005 2.00000 96 -8.1004 2.00000 97 -7.9994 2.00000 98 -7.9994 2.00000 99 -7.8519 2.00000 100 -7.8519 2.00000 101 -7.7893 2.00000 102 -7.7893 2.00000 103 -7.6519 2.00000 104 -7.6519 2.00000 105 -7.6006 2.00000 106 -7.6006 2.00000 107 -7.5644 2.00000 108 -7.5643 2.00000 109 -7.5431 2.00000 110 -7.5431 2.00000 111 -7.5133 2.00000 112 -7.5133 2.00000 113 -7.3659 2.00000 114 -7.3659 2.00000 115 -7.0821 2.00000 116 -7.0821 2.00000 117 -6.8409 2.00000 118 -6.8409 2.00000 119 -6.6588 2.00000 120 -6.6588 2.00000 121 -6.6208 2.00000 122 -6.6207 2.00000 123 -6.4350 2.00000 124 -6.4349 2.00000 125 -6.1329 2.00000 126 -6.1329 2.00000 127 -6.0348 2.00000 128 -6.0348 2.00000 129 -5.9035 2.00000 130 -5.9035 2.00000 131 -5.8235 2.00000 132 -5.8235 2.00000 133 -5.4483 2.00000 134 -5.4483 2.00000 135 -5.2288 2.00000 136 -5.2288 2.00000 137 -4.9702 2.00000 138 -4.9702 2.00000 139 -4.7867 2.00000 140 -4.7867 2.00000 141 -4.5089 2.00000 142 -4.5089 2.00000 143 -4.3596 2.00000 144 -4.3596 2.00000 145 -4.2423 2.00000 146 -4.2423 2.00000 147 -3.9243 2.00000 148 -3.9241 2.00000 149 -3.7420 2.00000 150 -3.7417 2.00000 151 -3.7036 2.00000 152 -3.7033 2.00000 153 -3.4098 2.00000 154 -3.4097 2.00000 155 -2.4332 2.00000 156 -2.4330 2.00000 157 -2.1629 2.00000 158 -2.1626 2.00000 159 -1.9022 1.93012 160 -1.9018 1.92846 161 -1.4386 0.00000 162 -1.4386 0.00000 163 0.3270 0.00000 164 0.3270 0.00000 165 1.0146 0.00000 166 1.0146 0.00000 167 1.1469 0.00000 168 1.1469 0.00000 169 1.6117 0.00000 170 1.6117 0.00000 171 1.9220 0.00000 172 1.9220 0.00000 173 2.4104 0.00000 174 2.4104 0.00000 175 2.7742 0.00000 176 2.7742 0.00000 177 2.9042 0.00000 178 2.9042 0.00000 179 3.1353 0.00000 180 3.1353 0.00000 181 3.1757 0.00000 182 3.1757 0.00000 183 3.2703 0.00000 184 3.2703 0.00000 185 3.4113 0.00000 186 3.4113 0.00000 187 3.6166 0.00000 188 3.6166 0.00000 189 3.7074 0.00000 190 3.7075 0.00000 191 3.9494 0.00000 192 3.9494 0.00000 193 4.2265 0.00000 194 4.2265 0.00000 195 4.2457 0.00000 196 4.2458 0.00000 197 4.3519 0.00000 198 4.3519 0.00000 199 4.4505 0.00000 200 4.4505 0.00000 201 4.6906 0.00000 202 4.6908 0.00000 203 4.7927 0.00000 204 4.7928 0.00000 205 4.9315 0.00000 206 4.9315 0.00000 207 5.0284 0.00000 208 5.0284 0.00000 209 5.0828 0.00000 210 5.0829 0.00000 211 5.2944 0.00000 212 5.2945 0.00000 213 5.4553 0.00000 214 5.4554 0.00000 215 5.6281 0.00000 216 5.6282 0.00000 217 5.6898 0.00000 218 5.6899 0.00000 219 5.7029 0.00000 220 5.7029 0.00000 221 5.8434 0.00000 222 5.8435 0.00000 223 5.8947 0.00000 224 5.8948 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2734 2.00000 2 -28.2716 2.00000 3 -26.4045 2.00000 4 -26.4037 2.00000 5 -25.5868 2.00000 6 -25.5595 2.00000 7 -25.3899 2.00000 8 -25.3872 2.00000 9 -25.0742 2.00000 10 -25.0638 2.00000 11 -24.9767 2.00000 12 -24.9250 2.00000 13 -24.5312 2.00000 14 -24.5225 2.00000 15 -24.4166 2.00000 16 -24.4159 2.00000 17 -24.1891 2.00000 18 -24.1833 2.00000 19 -24.0163 2.00000 20 -23.9672 2.00000 21 -23.8823 2.00000 22 -23.8193 2.00000 23 -23.4391 2.00000 24 -23.4381 2.00000 25 -23.1015 2.00000 26 -23.0879 2.00000 27 -22.1790 2.00000 28 -22.1772 2.00000 29 -21.8715 2.00000 30 -21.8592 2.00000 31 -21.5583 2.00000 32 -21.5212 2.00000 33 -21.1922 2.00000 34 -21.1294 2.00000 35 -20.3199 2.00000 36 -20.3040 2.00000 37 -20.2773 2.00000 38 -20.2695 2.00000 39 -20.0921 2.00000 40 -20.0484 2.00000 41 -14.5483 2.00000 42 -14.4865 2.00000 43 -14.3023 2.00000 44 -14.2907 2.00000 45 -13.5624 2.00000 46 -13.3561 2.00000 47 -13.2776 2.00000 48 -13.2614 2.00000 49 -13.0597 2.00000 50 -13.0043 2.00000 51 -12.8329 2.00000 52 -12.7696 2.00000 53 -12.5430 2.00000 54 -12.3969 2.00000 55 -11.7046 2.00000 56 -11.6342 2.00000 57 -11.5200 2.00000 58 -11.5192 2.00000 59 -11.3678 2.00000 60 -11.2277 2.00000 61 -11.2214 2.00000 62 -11.1233 2.00000 63 -10.9922 2.00000 64 -10.9862 2.00000 65 -10.8204 2.00000 66 -10.7410 2.00000 67 -10.7240 2.00000 68 -10.5977 2.00000 69 -10.5131 2.00000 70 -10.4348 2.00000 71 -10.0794 2.00000 72 -10.0189 2.00000 73 -9.9903 2.00000 74 -9.9627 2.00000 75 -9.9327 2.00000 76 -9.9010 2.00000 77 -9.7922 2.00000 78 -9.7110 2.00000 79 -9.7037 2.00000 80 -9.5894 2.00000 81 -9.5815 2.00000 82 -9.5083 2.00000 83 -9.4365 2.00000 84 -9.3514 2.00000 85 -9.0414 2.00000 86 -9.0255 2.00000 87 -8.6410 2.00000 88 -8.5012 2.00000 89 -8.4492 2.00000 90 -8.4095 2.00000 91 -8.3938 2.00000 92 -8.3137 2.00000 93 -8.1847 2.00000 94 -8.1512 2.00000 95 -8.1353 2.00000 96 -8.0575 2.00000 97 -8.0084 2.00000 98 -7.9740 2.00000 99 -7.9279 2.00000 100 -7.8969 2.00000 101 -7.8158 2.00000 102 -7.7557 2.00000 103 -7.7036 2.00000 104 -7.6765 2.00000 105 -7.6341 2.00000 106 -7.6323 2.00000 107 -7.5711 2.00000 108 -7.5645 2.00000 109 -7.5221 2.00000 110 -7.5194 2.00000 111 -7.4660 2.00000 112 -7.4471 2.00000 113 -7.4132 2.00000 114 -7.3750 2.00000 115 -7.1265 2.00000 116 -7.0649 2.00000 117 -6.8701 2.00000 118 -6.7892 2.00000 119 -6.6645 2.00000 120 -6.6466 2.00000 121 -6.6287 2.00000 122 -6.5609 2.00000 123 -6.4509 2.00000 124 -6.2894 2.00000 125 -6.2093 2.00000 126 -6.1582 2.00000 127 -6.1334 2.00000 128 -6.0812 2.00000 129 -5.9217 2.00000 130 -5.9012 2.00000 131 -5.8736 2.00000 132 -5.8699 2.00000 133 -5.5479 2.00000 134 -5.4230 2.00000 135 -5.2044 2.00000 136 -5.1978 2.00000 137 -4.9833 2.00000 138 -4.9793 2.00000 139 -4.8418 2.00000 140 -4.8389 2.00000 141 -4.5283 2.00000 142 -4.4878 2.00000 143 -4.3683 2.00000 144 -4.3098 2.00000 145 -4.2443 2.00000 146 -4.2210 2.00000 147 -3.9364 2.00000 148 -3.9129 2.00000 149 -3.7802 2.00000 150 -3.7338 2.00000 151 -3.7173 2.00000 152 -3.6792 2.00000 153 -3.4077 2.00000 154 -3.3908 2.00000 155 -2.4657 2.00000 156 -2.4060 2.00000 157 -2.1812 2.00000 158 -2.1310 2.00000 159 -1.9043 1.93873 160 -1.9029 1.93322 161 -1.1783 0.00000 162 -1.1309 0.00000 163 -0.1628 0.00000 164 0.0056 0.00000 165 0.7763 0.00000 166 0.9634 0.00000 167 1.2695 0.00000 168 1.5898 0.00000 169 1.7596 0.00000 170 1.8286 0.00000 171 1.9909 0.00000 172 2.0361 0.00000 173 2.4798 0.00000 174 2.5330 0.00000 175 2.5814 0.00000 176 2.7459 0.00000 177 2.7986 0.00000 178 2.8598 0.00000 179 2.9879 0.00000 180 3.0481 0.00000 181 3.1990 0.00000 182 3.2442 0.00000 183 3.3039 0.00000 184 3.3535 0.00000 185 3.3867 0.00000 186 3.4119 0.00000 187 3.5505 0.00000 188 3.6113 0.00000 189 3.6563 0.00000 190 3.7437 0.00000 191 3.8540 0.00000 192 3.8810 0.00000 193 4.0288 0.00000 194 4.1773 0.00000 195 4.2761 0.00000 196 4.3280 0.00000 197 4.3976 0.00000 198 4.4835 0.00000 199 4.5057 0.00000 200 4.5252 0.00000 201 4.6973 0.00000 202 4.8021 0.00000 203 4.8071 0.00000 204 4.9019 0.00000 205 4.9489 0.00000 206 5.0065 0.00000 207 5.0467 0.00000 208 5.0870 0.00000 209 5.2300 0.00000 210 5.2626 0.00000 211 5.3559 0.00000 212 5.3839 0.00000 213 5.4506 0.00000 214 5.5024 0.00000 215 5.5298 0.00000 216 5.5845 0.00000 217 5.6688 0.00000 218 5.6747 0.00000 219 5.7279 0.00000 220 5.7859 0.00000 221 5.7933 0.00000 222 5.8919 0.00000 223 5.9209 0.00000 224 5.9645 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.001 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.001 -0.001 0.006 0.024 0.000 10.349 0.002 0.001 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.004 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.004 -0.001 0.096 0.004 0.004 -0.010 -0.000 -0.001 -0.002 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.000 -0.011 0.001 -0.001 0.002 -0.000 0.019 -0.010 0.024 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.019 0.003 -0.001 0.000 -0.010 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.000 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.008 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.010 0.012 0.009 -0.000 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 0.000 0.019 -0.019 -0.000 -0.002 0.002 0.010 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289236 Edisp (eV): -5.21044 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78581.90897 78741.15143-85252.42819 -304.60407 555.31232 107.48335 Hartree 83388.44828 83642.75813-77680.83832 -117.72681 256.39907 84.01359 E(xc) -1469.86987 -1470.36007 -1472.67389 -1.03415 1.59204 0.16755 Local ************************158596.35971 375.43930 -735.79008 -192.21967 n-local -844.30919 -838.25895 -852.17006 -2.20195 2.15399 0.80852 augment 206.31718 211.38013 218.19157 2.97753 -5.08897 0.16907 Kinetic 6057.13058 6116.18306 6233.16324 46.66531 -74.91308 0.25750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69712 -6.74500 -5.79321 0.04832 0.15685 -0.03772 ------------------------------------------------------------------------------------- Total 2.33845 -3.09276 -3.45050 -0.43651 -0.17785 0.64219 in kB 2.01856 -2.66968 -2.97848 -0.37680 -0.15352 0.55434 external pressure = -1.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 -.124E+01 0.148E+03 -.299E+01 0.138E+01 -.150E+03 -.862E+00 -.165E+00 0.139E+01 0.190E-03 -.870E-03 -.417E-02 0.387E+01 -.125E+01 0.148E+03 -.299E+01 0.138E+01 -.150E+03 -.862E+00 -.165E+00 0.139E+01 -.985E-04 0.746E-03 -.402E-02 0.345E+01 -.945E+00 -.280E+03 -.368E+01 0.511E+00 0.279E+03 0.205E+00 0.427E+00 0.124E+01 0.412E-03 -.313E-03 -.395E-02 0.345E+01 -.945E+00 -.280E+03 -.368E+01 0.511E+00 0.279E+03 0.205E+00 0.427E+00 0.124E+01 0.409E-03 -.279E-03 -.394E-02 -.463E+01 -.131E+02 -.288E+03 0.385E+01 0.146E+02 0.282E+03 0.766E+00 -.160E+01 0.557E+01 0.119E-02 0.225E-02 -.225E-01 0.522E+01 0.740E+01 0.992E+03 -.673E+01 -.973E+01 -.999E+03 0.152E+01 0.234E+01 0.617E+01 -.162E-02 -.203E-02 0.578E-02 -.463E+01 -.131E+02 -.288E+03 0.385E+01 0.146E+02 0.282E+03 0.766E+00 -.160E+01 0.557E+01 0.124E-02 0.252E-02 -.222E-01 0.522E+01 0.740E+01 0.992E+03 -.673E+01 -.973E+01 -.999E+03 0.152E+01 0.234E+01 0.617E+01 -.100E-02 -.163E-02 -.402E-02 -.187E+03 0.109E+03 -.202E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.821E+01 0.406E-02 -.171E-02 -.214E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.143E+02 0.748E-02 -.968E-02 0.262E-02 -.187E+03 0.109E+03 -.202E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.821E+01 0.409E-02 -.177E-02 -.218E-01 0.208E+03 -.165E+03 0.110E+04 -.239E+03 0.195E+03 -.111E+04 0.314E+02 -.298E+02 0.143E+02 0.139E-02 -.607E-04 0.322E-02 -.341E+02 -.103E+03 -.823E+03 0.378E+02 0.116E+03 0.855E+03 -.377E+01 -.132E+02 -.317E+02 -.150E-02 0.384E-02 -.152E-01 -.186E+01 0.219E+03 0.127E+04 0.212E+01 -.257E+03 -.131E+04 -.279E+00 0.387E+02 0.373E+02 0.421E-03 -.918E-03 0.742E-02 -.341E+02 -.103E+03 -.823E+03 0.378E+02 0.116E+03 0.855E+03 -.377E+01 -.132E+02 -.317E+02 -.148E-02 0.400E-02 -.151E-01 -.186E+01 0.219E+03 0.127E+04 0.212E+01 -.257E+03 -.131E+04 -.279E+00 0.387E+02 0.373E+02 0.375E-03 0.984E-02 0.120E-01 0.571E+01 -.186E+03 0.855E+02 -.767E+01 0.223E+03 -.120E+03 0.199E+01 -.362E+02 0.350E+02 0.364E-03 -.121E-02 -.196E-01 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.602E+01 0.140E+02 -.299E+02 0.608E-03 -.269E-02 -.167E-02 0.571E+01 -.186E+03 0.855E+02 -.767E+01 0.223E+03 -.120E+03 0.199E+01 -.362E+02 0.350E+02 0.498E-03 -.380E-03 -.194E-01 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.602E+01 0.140E+02 -.299E+02 0.246E-02 0.366E-02 -.127E-01 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.327E+02 0.270E+02 0.449E+01 0.127E-02 0.314E-02 -.207E-01 -.247E+03 -.915E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.655E+01 -.524E-02 -.108E-02 0.121E-02 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.327E+02 0.270E+02 0.449E+01 0.134E-02 0.316E-02 -.202E-01 -.247E+03 -.915E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.655E+01 -.121E-01 -.684E-02 -.111E-02 -.216E+02 -.231E+02 0.232E+03 0.128E+02 0.242E+02 -.271E+03 0.877E+01 -.107E+01 0.388E+02 -.319E-02 0.144E-02 -.129E-01 0.246E+02 0.383E+02 0.576E+03 -.181E+02 -.487E+02 -.549E+03 -.651E+01 0.104E+02 -.269E+02 -.375E-03 -.378E-02 -.103E-01 -.216E+02 -.231E+02 0.232E+03 0.128E+02 0.242E+02 -.271E+03 0.877E+01 -.107E+01 0.388E+02 -.277E-02 0.316E-02 -.138E-01 0.246E+02 0.383E+02 0.576E+03 -.181E+02 -.487E+02 -.549E+03 -.651E+01 0.104E+02 -.269E+02 -.413E-02 0.381E-02 -.894E-02 -.310E+02 0.325E+02 0.632E+02 0.688E+02 -.478E+02 -.486E+02 -.378E+02 0.153E+02 -.147E+02 -.591E-02 0.659E-02 -.186E-01 0.522E+02 -.596E+02 0.785E+03 -.783E+02 0.710E+02 -.779E+03 0.261E+02 -.114E+02 -.697E+01 0.213E-02 0.296E-02 -.352E-02 -.310E+02 0.325E+02 0.632E+02 0.688E+02 -.478E+02 -.486E+02 -.378E+02 0.153E+02 -.147E+02 -.550E-02 0.495E-02 -.182E-01 0.522E+02 -.596E+02 0.785E+03 -.783E+02 0.710E+02 -.779E+03 0.261E+02 -.114E+02 -.697E+01 -.111E-02 -.785E-02 -.294E-02 0.469E+02 -.225E+02 0.194E+03 -.675E+02 0.388E+02 -.167E+03 0.207E+02 -.164E+02 -.273E+02 0.220E-02 -.368E-02 -.129E-01 -.505E+02 -.702E+01 0.499E+03 0.354E+02 -.838E+01 -.474E+03 0.151E+02 0.154E+02 -.243E+02 0.626E-03 -.826E-03 -.590E-02 0.469E+02 -.225E+02 0.194E+03 -.675E+02 0.388E+02 -.167E+03 0.207E+02 -.164E+02 -.273E+02 0.221E-02 -.230E-02 -.873E-02 -.505E+02 -.702E+01 0.499E+03 0.354E+02 -.838E+01 -.474E+03 0.151E+02 0.154E+02 -.243E+02 -.212E-02 -.171E-04 -.105E-01 0.509E+01 -.350E+01 -.748E+03 -.217E+02 0.509E+01 0.775E+03 0.167E+02 -.154E+01 -.272E+02 0.384E-02 -.134E-02 -.170E-01 0.105E+02 0.489E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.160E+02 -.205E+02 -.271E+02 0.217E-02 0.299E-02 -.632E-02 0.509E+01 -.350E+01 -.748E+03 -.217E+02 0.509E+01 0.775E+03 0.167E+02 -.154E+01 -.272E+02 0.385E-02 -.120E-02 -.171E-01 0.105E+02 0.489E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.160E+02 -.205E+02 -.271E+02 0.218E-02 0.303E-02 -.626E-02 0.892E+01 0.288E+01 -.808E+03 0.540E+01 -.558E+00 0.836E+03 -.143E+02 -.230E+01 -.279E+02 0.972E-03 0.144E-02 -.162E-01 -.309E+02 0.117E+02 -.105E+04 0.672E+02 -.246E+01 0.106E+04 -.363E+02 -.927E+01 -.518E+01 0.264E-02 -.527E-04 -.881E-02 0.892E+01 0.288E+01 -.808E+03 0.540E+01 -.558E+00 0.836E+03 -.143E+02 -.230E+01 -.279E+02 0.984E-03 0.131E-02 -.162E-01 -.309E+02 0.117E+02 -.105E+04 0.672E+02 -.246E+01 0.106E+04 -.363E+02 -.927E+01 -.518E+01 0.265E-02 -.739E-04 -.887E-02 -.111E+02 -.417E+02 -.109E+04 0.244E+02 0.525E+02 0.105E+04 -.133E+02 -.108E+02 0.379E+02 0.456E-02 -.446E-02 -.394E-02 0.581E+01 -.549E+00 -.432E+03 -.531E+01 0.967E+01 0.459E+03 -.482E+00 -.914E+01 -.275E+02 -.119E-02 -.536E-03 -.206E-01 -.111E+02 -.417E+02 -.109E+04 0.244E+02 0.525E+02 0.105E+04 -.133E+02 -.108E+02 0.379E+02 0.456E-02 -.449E-02 -.393E-02 0.581E+01 -.549E+00 -.432E+03 -.531E+01 0.967E+01 0.459E+03 -.482E+00 -.914E+01 -.275E+02 -.117E-02 -.733E-03 -.209E-01 0.115E+02 -.457E+02 -.283E+02 -.137E+02 0.513E+02 0.340E+02 0.225E+01 -.556E+01 -.567E+01 -.161E-04 0.262E-03 -.253E-02 0.248E+01 0.180E+02 0.173E+03 -.584E+00 -.211E+02 -.178E+03 -.191E+01 0.310E+01 0.498E+01 0.932E-03 -.100E-02 -.115E-02 0.115E+02 -.457E+02 -.283E+02 -.137E+02 0.513E+02 0.340E+02 0.225E+01 -.556E+01 -.567E+01 0.122E-04 0.373E-03 -.269E-02 0.248E+01 0.180E+02 0.173E+03 -.584E+00 -.211E+02 -.178E+03 -.191E+01 0.310E+01 0.498E+01 -.523E-03 0.894E-03 -.140E-03 -.456E+02 0.335E+02 -.154E+01 0.511E+02 -.386E+02 0.493E+01 -.551E+01 0.505E+01 -.336E+01 0.342E-03 -.380E-03 -.230E-02 0.369E+02 -.212E+02 0.126E+03 -.417E+02 0.261E+02 -.128E+03 0.482E+01 -.490E+01 0.185E+01 -.220E-04 -.408E-03 -.737E-03 -.456E+02 0.335E+02 -.154E+01 0.511E+02 -.386E+02 0.493E+01 -.551E+01 0.505E+01 -.336E+01 0.412E-03 -.109E-03 -.236E-02 0.369E+02 -.212E+02 0.126E+03 -.417E+02 0.261E+02 -.128E+03 0.482E+01 -.490E+01 0.185E+01 -.453E-03 0.114E-02 -.150E-02 0.565E+02 0.410E+02 0.580E+02 -.626E+02 -.454E+02 -.616E+02 0.606E+01 0.441E+01 0.352E+01 -.110E-02 0.138E-03 -.302E-02 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.253E+02 -.117E+03 -.640E+01 -.353E+01 -.644E+00 0.999E-03 0.960E-03 -.129E-02 0.565E+02 0.410E+02 0.580E+02 -.626E+02 -.454E+02 -.616E+02 0.606E+01 0.441E+01 0.352E+01 -.103E-02 -.219E-03 -.300E-02 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.253E+02 -.117E+03 -.640E+01 -.353E+01 -.644E+00 0.564E-04 -.597E-03 -.484E-03 0.311E+02 -.639E+02 0.384E+01 -.341E+02 0.716E+02 -.281E+01 0.290E+01 -.772E+01 -.101E+01 -.395E-03 0.751E-03 -.319E-02 -.124E+02 0.274E+02 0.191E+03 0.133E+02 -.333E+02 -.196E+03 -.899E+00 0.599E+01 0.438E+01 0.171E-03 0.128E-02 0.883E-04 0.311E+02 -.639E+02 0.384E+01 -.341E+02 0.716E+02 -.281E+01 0.290E+01 -.772E+01 -.101E+01 -.340E-03 0.563E-03 -.298E-02 -.124E+02 0.274E+02 0.191E+03 0.133E+02 -.333E+02 -.196E+03 -.899E+00 0.599E+01 0.438E+01 -.655E-03 -.150E-02 -.217E-04 -.670E+02 -.469E+01 0.606E+02 0.746E+02 0.431E+01 -.624E+02 -.761E+01 0.394E+00 0.179E+01 -.568E-03 -.447E-03 -.232E-02 -.240E+01 -.289E+01 0.157E+03 -.426E+00 0.342E+01 -.161E+03 0.285E+01 -.500E+00 0.454E+01 0.431E-03 -.253E-03 0.215E-03 -.670E+02 -.469E+01 0.606E+02 0.746E+02 0.431E+01 -.624E+02 -.761E+01 0.394E+00 0.179E+01 -.400E-03 -.182E-03 -.156E-02 -.240E+01 -.289E+01 0.157E+03 -.426E+00 0.342E+01 -.161E+03 0.285E+01 -.500E+00 0.454E+01 -.921E-03 -.101E-03 -.143E-02 0.301E+02 0.351E+02 0.841E+02 -.325E+02 -.397E+02 -.882E+02 0.244E+01 0.455E+01 0.410E+01 0.303E-03 -.350E-03 -.264E-02 -.608E+02 -.393E+02 0.106E+03 0.675E+02 0.436E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 -.746E-04 0.885E-04 -.103E-02 0.301E+02 0.351E+02 0.841E+02 -.325E+02 -.397E+02 -.882E+02 0.244E+01 0.455E+01 0.410E+01 0.197E-03 -.391E-03 -.151E-02 -.608E+02 -.393E+02 0.106E+03 0.675E+02 0.436E+02 -.107E+03 -.676E+01 -.426E+01 0.117E+01 -.191E-03 -.138E-03 -.155E-02 0.520E+01 -.167E+02 -.440E+02 -.650E+01 0.206E+02 0.386E+02 0.135E+01 -.390E+01 0.538E+01 0.371E-03 0.151E-03 -.340E-02 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.820E+00 0.763E+01 0.161E+01 0.449E-04 0.712E-03 -.143E-02 0.520E+01 -.167E+02 -.440E+02 -.650E+01 0.206E+02 0.386E+02 0.135E+01 -.390E+01 0.538E+01 0.373E-03 0.177E-03 -.343E-02 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.820E+00 0.763E+01 0.161E+01 0.456E-04 0.711E-03 -.142E-02 -.491E+02 0.140E+02 -.991E+02 0.552E+02 -.178E+02 0.975E+02 -.601E+01 0.382E+01 0.156E+01 0.136E-03 -.337E-04 -.275E-02 -.481E+02 -.137E+02 -.137E+03 0.539E+02 0.156E+02 0.133E+03 -.572E+01 -.196E+01 0.388E+01 -.497E-03 0.693E-04 -.130E-02 -.491E+02 0.140E+02 -.991E+02 0.552E+02 -.178E+02 0.975E+02 -.601E+01 0.382E+01 0.156E+01 0.139E-03 -.479E-05 -.275E-02 -.481E+02 -.137E+02 -.137E+03 0.539E+02 0.156E+02 0.133E+03 -.572E+01 -.196E+01 0.388E+01 -.496E-03 0.785E-04 -.129E-02 0.430E+02 0.199E+02 -.110E+03 -.487E+02 -.239E+02 0.109E+03 0.561E+01 0.401E+01 0.158E+01 -.244E-03 0.506E-04 -.269E-02 0.703E+02 -.248E+02 -.217E+03 -.775E+02 0.273E+02 0.221E+03 0.715E+01 -.249E+01 -.355E+01 -.269E-03 -.297E-04 -.779E-03 0.430E+02 0.199E+02 -.110E+03 -.487E+02 -.239E+02 0.109E+03 0.561E+01 0.401E+01 0.158E+01 -.243E-03 0.242E-04 -.268E-02 0.703E+02 -.248E+02 -.217E+03 -.775E+02 0.273E+02 0.221E+03 0.715E+01 -.249E+01 -.355E+01 -.269E-03 -.330E-04 -.785E-03 -.339E+01 -.182E+02 -.526E+02 0.447E+01 0.223E+02 0.472E+02 -.112E+01 -.409E+01 0.538E+01 -.126E-03 -.213E-03 -.258E-02 0.647E+01 0.473E+02 -.129E+03 -.820E+01 -.531E+02 0.125E+03 0.174E+01 0.583E+01 0.394E+01 0.139E-03 -.157E-03 -.201E-02 -.339E+01 -.182E+02 -.526E+02 0.447E+01 0.223E+02 0.472E+02 -.112E+01 -.409E+01 0.538E+01 -.122E-03 -.238E-03 -.255E-02 0.647E+01 0.473E+02 -.129E+03 -.820E+01 -.531E+02 0.125E+03 0.174E+01 0.583E+01 0.394E+01 0.140E-03 -.154E-03 -.203E-02 0.673E+02 -.359E+02 -.223E+03 -.739E+02 0.393E+02 0.227E+03 0.662E+01 -.340E+01 -.383E+01 -.612E-03 0.246E-03 0.496E-03 0.388E+02 0.241E+01 -.341E+01 -.453E+02 -.302E+01 -.124E+01 0.653E+01 0.587E+00 0.464E+01 -.406E-03 -.344E-03 -.334E-02 0.673E+02 -.359E+02 -.223E+03 -.739E+02 0.393E+02 0.227E+03 0.662E+01 -.340E+01 -.383E+01 -.611E-03 0.244E-03 0.498E-03 0.388E+02 0.241E+01 -.341E+01 -.453E+02 -.302E+01 -.124E+01 0.653E+01 0.587E+00 0.464E+01 -.395E-03 -.388E-03 -.340E-02 -.431E+02 0.445E+02 -.238E+03 0.474E+02 -.495E+02 0.244E+03 -.428E+01 0.495E+01 -.524E+01 0.635E-03 -.361E-03 0.204E-03 -.324E+02 0.213E+02 -.113E+02 0.388E+02 -.239E+02 0.750E+01 -.627E+01 0.255E+01 0.382E+01 -.124E-03 -.517E-04 -.341E-02 -.431E+02 0.445E+02 -.238E+03 0.474E+02 -.495E+02 0.244E+03 -.428E+01 0.495E+01 -.524E+01 0.635E-03 -.358E-03 0.204E-03 -.324E+02 0.213E+02 -.113E+02 0.388E+02 -.239E+02 0.750E+01 -.627E+01 0.255E+01 0.382E+01 -.124E-03 -.199E-04 -.333E-02 ----------------------------------------------------------------------------------------------- 0.164E+02 0.517E+02 0.905E+02 -.142E-13 0.302E-12 -.742E-11 -.164E+02 -.517E+02 -.900E+02 0.815E-02 0.250E-02 -.560E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11823 -0.10471 15.11103 0.040825 -0.024294 0.012594 3.48700 4.84558 15.11103 0.040825 -0.024294 0.012594 6.88546 9.10063 21.20606 -0.028855 -0.021097 -0.033108 3.28023 4.15034 21.20606 -0.028855 -0.021097 -0.033108 3.13370 8.13015 18.87060 -0.003377 -0.076390 0.108307 3.86238 1.64741 12.58294 0.001870 0.008920 -0.036702 6.73893 3.17985 18.87060 -0.003377 -0.076390 0.108307 0.25715 6.59771 12.58294 0.001870 0.008920 -0.036702 0.77581 2.37469 18.71027 0.010182 0.002721 0.013135 6.42154 7.62446 12.38538 0.001433 -0.028625 0.008668 4.38105 7.32499 18.71027 0.010182 0.002721 0.013135 2.81631 2.67417 12.38538 0.001433 -0.028625 0.008668 3.19564 8.79054 20.27641 0.007711 -0.028459 -0.037699 3.86708 0.58960 11.60234 -0.020785 0.031532 0.037261 6.80087 3.84024 20.27641 0.007711 -0.028459 -0.037699 0.26184 5.53990 11.60234 -0.020785 0.031532 0.037261 3.02082 9.16636 17.87331 0.029135 0.076400 -0.060661 3.62358 1.01725 14.00261 0.006188 0.004643 0.032770 6.62606 4.21607 17.87331 0.029135 0.076400 -0.060661 0.01834 5.96754 14.00261 0.006188 0.004643 0.032770 1.97464 7.19236 18.89529 0.000012 0.025035 -0.025677 5.20803 2.33624 12.69381 0.003688 0.000133 0.005353 5.57988 2.24207 18.89529 0.000012 0.025035 -0.025677 1.60280 7.28653 12.69381 0.003688 0.000133 0.005353 1.31003 0.78085 16.37897 -0.001031 0.011967 0.003010 5.37524 8.91485 14.33044 0.061261 -0.044359 -0.018820 4.91527 5.73115 16.37897 -0.001031 0.011967 0.003010 1.77001 3.96455 14.33044 0.061261 -0.044359 -0.018820 2.11708 4.95694 16.86549 -0.031848 -0.048981 -0.010922 4.84901 4.77206 13.67943 -0.020968 0.006021 0.012864 5.72231 0.00665 16.86549 -0.031848 -0.048981 -0.010922 1.24377 9.72236 13.67943 -0.020968 0.006021 0.012864 0.55317 7.82812 15.80939 0.032593 -0.028118 -0.019649 6.62438 1.92865 14.74198 -0.014080 0.005538 -0.011156 4.15841 2.87783 15.80939 0.032593 -0.028118 -0.019649 3.01914 6.87895 14.74198 -0.014080 0.005538 -0.011156 1.14906 0.60268 20.59057 0.012087 0.026818 -0.037068 1.28300 7.92864 21.92455 0.001632 0.006193 -0.007142 4.75429 5.55298 20.59057 0.012087 0.026818 -0.037068 4.88824 2.97834 21.92455 0.001632 0.006193 -0.007142 1.68269 5.39938 20.77550 -0.007562 0.012951 0.021792 1.96682 2.72710 22.07543 -0.007057 -0.027542 0.005371 5.28792 0.44909 20.77550 -0.007562 0.012951 0.021792 5.57205 7.67739 22.07543 -0.007057 -0.027542 0.005371 3.41960 5.09954 23.13174 -0.030294 0.006127 -0.007272 3.20360 3.22277 19.43959 0.015655 -0.003419 0.030727 7.02484 0.14925 23.13174 -0.030294 0.006127 -0.007272 6.80883 8.17306 19.43959 0.015655 -0.003419 0.030727 1.05282 1.42427 17.06618 -0.017465 -0.035937 -0.008820 5.69999 8.40344 13.49425 -0.003876 -0.003716 0.005574 4.65805 6.37456 17.06618 -0.017465 -0.035937 -0.008820 2.09475 3.45314 13.49425 -0.003876 -0.003716 0.005574 1.96187 0.18704 16.80359 -0.014133 0.006378 0.008518 4.70050 9.61113 14.05753 -0.025112 0.022246 -0.022601 5.56710 5.13734 16.80359 -0.014133 0.006378 0.008518 1.09526 4.66083 14.05753 -0.025112 0.022246 -0.022601 1.38580 4.45526 16.45104 0.016939 0.006906 -0.000119 5.72765 5.24010 13.76387 -0.008534 -0.007936 0.027342 4.99103 9.40555 16.45104 0.016939 0.006906 -0.000119 2.12242 0.28980 13.76387 -0.008534 -0.007936 0.027342 1.75685 5.85874 16.97343 -0.027785 0.043534 -0.024353 4.98443 3.96669 13.10630 0.002602 0.010735 0.005985 5.36209 0.90845 16.97343 -0.027785 0.043534 -0.024353 1.37920 8.91698 13.10630 0.002602 0.010735 0.005985 1.51461 7.77538 15.57790 -0.049092 0.033481 -0.007806 6.06748 2.04233 13.85623 0.011629 0.010987 -0.008719 5.11984 2.82509 15.57790 -0.049092 0.033481 -0.007806 2.46225 6.99262 13.85623 0.011629 0.010987 -0.008719 0.19565 7.12272 15.15884 -0.036935 -0.012697 0.029304 0.23489 2.44838 14.59048 -0.011879 -0.000823 -0.013984 3.80089 2.17243 15.15884 -0.036935 -0.012697 0.029304 3.84013 7.39867 14.59048 -0.011879 -0.000823 -0.013984 0.95569 1.18535 19.78053 0.034267 0.005770 0.005034 1.18664 6.96774 21.70925 0.010056 0.002714 -0.026630 4.56093 6.13565 19.78053 0.034267 0.005770 0.005034 4.79187 2.01744 21.70925 0.010056 0.002714 -0.026630 1.97241 0.07710 20.36452 -0.005613 0.013504 -0.050619 2.07932 8.19054 21.36867 0.016074 -0.009270 0.026042 5.57764 5.02739 20.36452 -0.005613 0.013504 -0.050619 5.68455 3.24025 21.36867 0.016074 -0.009270 0.026042 0.88484 4.83198 20.53576 -0.030532 -0.021316 0.000667 1.12933 3.01035 22.47936 0.022976 0.049399 -0.002626 4.49008 -0.11832 20.53576 -0.030532 -0.021316 0.000667 4.73457 7.96065 22.47936 0.022976 0.049399 -0.002626 1.84118 6.00460 19.97635 -0.017918 0.003303 0.018973 1.70591 1.92510 21.52915 0.029220 -0.006966 0.005501 5.44642 1.05430 19.97635 -0.017918 0.003303 0.018973 5.31115 6.87540 21.52915 0.029220 -0.006966 0.005501 2.65299 5.47681 23.59835 0.018303 -0.011127 0.010569 2.40779 3.14580 18.86526 -0.016501 -0.009902 0.011143 6.25822 0.52652 23.59835 0.018303 -0.011127 0.010569 6.01303 8.09610 18.86526 -0.016501 -0.009902 0.011143 0.28982 -0.42117 23.76284 -0.013583 -0.008794 0.020703 0.39295 7.84678 18.94769 0.058478 0.025814 0.004950 3.89505 4.52913 23.76284 -0.013583 -0.008794 0.020703 3.99819 2.89648 18.94769 0.058478 0.025814 0.004950 ----------------------------------------------------------------------------------- total drift: -0.003102 0.004786 0.004800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5568465833 eV energy without entropy= -504.5411083380 energy(sigma->0) = -504.54897746 d Force = 0.2003519E-03[-0.433E-04, 0.444E-03] d Energy = 0.2173163E-03-0.170E-04 d Force =-0.2001498E+01[-0.200E+01,-0.200E+01] d Ewald =-0.2001496E+01-0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7568203E-03 (-0.9103695E-01) number of electron 319.9999992 magnetization augmentation part 24.2834193 magnetization free energy = -0.499347161232E+03 energy without entropy= -0.499331730354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1834367E-02 (-0.1942860E-02) number of electron 319.9999992 magnetization augmentation part 24.2777605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 0.9569 free energy = -0.499348995599E+03 energy without entropy= -0.499332070193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9778509E-03 (-0.4018323E-03) number of electron 319.9999992 magnetization augmentation part 24.2981653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6871 1.1077 0.2665 free energy = -0.499349973450E+03 energy without entropy= -0.499339279724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1150332E-02 (-0.8279681E-04) number of electron 319.9999992 magnetization augmentation part 24.2803672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 1.3865 0.8249 0.2280 free energy = -0.499348823117E+03 energy without entropy= -0.499332433017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2850271E-03 (-0.4202466E-03) number of electron 319.9999992 magnetization augmentation part 24.2847856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 2.1360 0.9715 0.2224 0.2224 free energy = -0.499349108145E+03 energy without entropy= -0.499334089928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3211123E-03 (-0.1231125E-03) number of electron 319.9999992 magnetization augmentation part 24.2834572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 2.2776 0.9862 0.9862 0.2267 0.2267 free energy = -0.499348787032E+03 energy without entropy= -0.499333214590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1641103E-05 (-0.6363929E-05) number of electron 319.9999992 magnetization augmentation part 24.2834572 magnetization free energy = -0.499348788673E+03 energy without entropy= -0.499333016484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5696 2 -41.5696 3 -44.5297 4 -44.5297 5 -99.8447 6 -96.0117 7 -99.8446 8 -96.0119 9 -79.6000 10 -75.7053 11 -79.6000 12 -75.7047 13 -79.8340 14 -75.3199 15 -79.8340 16 -75.3208 17 -79.1813 18 -76.1521 19 -79.1813 20 -76.1520 21 -79.5524 22 -75.9542 23 -79.5524 24 -75.9548 25 -78.3480 26 -77.0825 27 -78.3480 28 -77.0825 29 -78.6965 30 -76.5231 31 -78.6965 32 -76.5232 33 -77.4855 34 -77.3995 35 -77.4854 36 -77.3994 37 -80.5572 38 -80.6091 39 -80.5572 40 -80.6091 41 -80.4596 42 -80.8033 43 -80.4596 44 -80.8033 45 -81.7314 46 -79.8104 47 -81.7314 48 -79.8104 49 -42.2822 50 -39.6288 51 -42.2822 52 -39.6288 53 -42.0740 54 -40.1636 55 -42.0740 56 -40.1636 57 -42.4151 58 -39.7827 59 -42.4151 60 -39.7826 61 -42.4709 62 -39.7221 63 -42.4709 64 -39.7221 65 -41.1820 66 -39.6315 67 -41.1820 68 -39.6315 69 -40.2329 70 -41.1468 71 -40.2328 72 -41.1468 73 -43.3874 74 -44.1507 75 -43.3874 76 -44.1507 77 -43.7872 78 -43.7936 79 -43.7872 80 -43.7936 81 -43.5252 82 -44.9082 83 -43.5252 84 -44.9082 85 -43.3904 86 -43.7832 87 -43.3904 88 -43.7832 89 -45.5887 90 -43.2110 91 -45.5887 92 -43.2110 93 -45.4591 94 -43.0814 95 -45.4591 96 -43.0814 E-fermi : -1.8374 XC(G=0): -4.3216 alpha+bet : -3.1374 Fermi energy: -1.8374375398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2785 2.00000 2 -28.2618 2.00000 3 -26.4015 2.00000 4 -26.3944 2.00000 5 -25.6017 2.00000 6 -25.5542 2.00000 7 -25.3790 2.00000 8 -25.3452 2.00000 9 -25.2030 2.00000 10 -25.0335 2.00000 11 -24.9253 2.00000 12 -24.9091 2.00000 13 -24.4747 2.00000 14 -24.4669 2.00000 15 -24.4283 2.00000 16 -24.4083 2.00000 17 -24.1338 2.00000 18 -24.1165 2.00000 19 -24.1082 2.00000 20 -24.0847 2.00000 21 -23.9310 2.00000 22 -23.8187 2.00000 23 -23.4394 2.00000 24 -23.4269 2.00000 25 -23.1004 2.00000 26 -23.0845 2.00000 27 -22.1911 2.00000 28 -22.1838 2.00000 29 -21.8404 2.00000 30 -21.8395 2.00000 31 -21.6082 2.00000 32 -21.5247 2.00000 33 -21.2131 2.00000 34 -21.1192 2.00000 35 -20.3409 2.00000 36 -20.3066 2.00000 37 -20.2751 2.00000 38 -20.2416 2.00000 39 -20.1178 2.00000 40 -20.0284 2.00000 41 -14.6223 2.00000 42 -14.3026 2.00000 43 -14.2837 2.00000 44 -14.1903 2.00000 45 -13.6306 2.00000 46 -13.4696 2.00000 47 -13.2517 2.00000 48 -13.1809 2.00000 49 -13.1297 2.00000 50 -12.8305 2.00000 51 -12.7644 2.00000 52 -12.6339 2.00000 53 -12.5416 2.00000 54 -12.5136 2.00000 55 -11.8757 2.00000 56 -11.6956 2.00000 57 -11.5646 2.00000 58 -11.4464 2.00000 59 -11.3713 2.00000 60 -11.3389 2.00000 61 -11.2766 2.00000 62 -11.2404 2.00000 63 -11.1563 2.00000 64 -10.9691 2.00000 65 -10.8351 2.00000 66 -10.8116 2.00000 67 -10.6064 2.00000 68 -10.5813 2.00000 69 -10.4562 2.00000 70 -10.3177 2.00000 71 -10.1986 2.00000 72 -10.0796 2.00000 73 -10.0203 2.00000 74 -9.9695 2.00000 75 -9.9239 2.00000 76 -9.8939 2.00000 77 -9.8909 2.00000 78 -9.7587 2.00000 79 -9.6336 2.00000 80 -9.5925 2.00000 81 -9.5690 2.00000 82 -9.4830 2.00000 83 -9.4270 2.00000 84 -9.3888 2.00000 85 -9.1535 2.00000 86 -8.6660 2.00000 87 -8.6546 2.00000 88 -8.5034 2.00000 89 -8.4940 2.00000 90 -8.3785 2.00000 91 -8.3349 2.00000 92 -8.2940 2.00000 93 -8.2290 2.00000 94 -8.1854 2.00000 95 -8.1523 2.00000 96 -8.1250 2.00000 97 -8.0262 2.00000 98 -7.9888 2.00000 99 -7.8760 2.00000 100 -7.8015 2.00000 101 -7.7746 2.00000 102 -7.7609 2.00000 103 -7.7081 2.00000 104 -7.7066 2.00000 105 -7.6358 2.00000 106 -7.6297 2.00000 107 -7.6156 2.00000 108 -7.5572 2.00000 109 -7.5464 2.00000 110 -7.5044 2.00000 111 -7.4860 2.00000 112 -7.4595 2.00000 113 -7.4583 2.00000 114 -7.2412 2.00000 115 -7.1021 2.00000 116 -6.9545 2.00000 117 -6.7948 2.00000 118 -6.7731 2.00000 119 -6.7073 2.00000 120 -6.6926 2.00000 121 -6.6303 2.00000 122 -6.5992 2.00000 123 -6.5109 2.00000 124 -6.4200 2.00000 125 -6.2881 2.00000 126 -6.0927 2.00000 127 -6.0308 2.00000 128 -5.9738 2.00000 129 -5.8939 2.00000 130 -5.8938 2.00000 131 -5.8598 2.00000 132 -5.7811 2.00000 133 -5.4967 2.00000 134 -5.4170 2.00000 135 -5.2234 2.00000 136 -5.2131 2.00000 137 -4.9986 2.00000 138 -4.9491 2.00000 139 -4.8799 2.00000 140 -4.7282 2.00000 141 -4.5791 2.00000 142 -4.4475 2.00000 143 -4.4068 2.00000 144 -4.3234 2.00000 145 -4.2307 2.00000 146 -4.1808 2.00000 147 -3.9405 2.00000 148 -3.9104 2.00000 149 -3.7734 2.00000 150 -3.7665 2.00000 151 -3.6728 2.00000 152 -3.6718 2.00000 153 -3.4476 2.00000 154 -3.3894 2.00000 155 -2.4777 2.00000 156 -2.3961 2.00000 157 -2.2076 2.00000 158 -2.1217 2.00000 159 -1.9137 1.96902 160 -1.8826 1.79855 161 -1.8326 0.89041 162 -0.6504 0.00000 163 -0.0673 0.00000 164 -0.0305 0.00000 165 0.6466 0.00000 166 0.9911 0.00000 167 1.4212 0.00000 168 1.5477 0.00000 169 1.7211 0.00000 170 1.7855 0.00000 171 2.0460 0.00000 172 2.1304 0.00000 173 2.4074 0.00000 174 2.4687 0.00000 175 2.6592 0.00000 176 2.6764 0.00000 177 2.7792 0.00000 178 2.8484 0.00000 179 2.9834 0.00000 180 3.0559 0.00000 181 3.0738 0.00000 182 3.1664 0.00000 183 3.1701 0.00000 184 3.3429 0.00000 185 3.3565 0.00000 186 3.4836 0.00000 187 3.5112 0.00000 188 3.6032 0.00000 189 3.6221 0.00000 190 3.7885 0.00000 191 3.8002 0.00000 192 4.0018 0.00000 193 4.0267 0.00000 194 4.1640 0.00000 195 4.2060 0.00000 196 4.2286 0.00000 197 4.2687 0.00000 198 4.3636 0.00000 199 4.4791 0.00000 200 4.5133 0.00000 201 4.6246 0.00000 202 4.7406 0.00000 203 4.9337 0.00000 204 4.9424 0.00000 205 4.9858 0.00000 206 5.0084 0.00000 207 5.0959 0.00000 208 5.1959 0.00000 209 5.2981 0.00000 210 5.3413 0.00000 211 5.3748 0.00000 212 5.4052 0.00000 213 5.4843 0.00000 214 5.5779 0.00000 215 5.5786 0.00000 216 5.6356 0.00000 217 5.6641 0.00000 218 5.7086 0.00000 219 5.7887 0.00000 220 5.8151 0.00000 221 5.8453 0.00000 222 5.9110 0.00000 223 5.9345 0.00000 224 6.0048 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2722 2.00000 2 -28.2638 2.00000 3 -26.3995 2.00000 4 -26.3960 2.00000 5 -25.5905 2.00000 6 -25.5667 2.00000 7 -25.3725 2.00000 8 -25.3559 2.00000 9 -25.1631 2.00000 10 -25.0741 2.00000 11 -24.9356 2.00000 12 -24.9263 2.00000 13 -24.5214 2.00000 14 -24.5147 2.00000 15 -24.4226 2.00000 16 -24.4126 2.00000 17 -24.1720 2.00000 18 -24.1664 2.00000 19 -24.0120 2.00000 20 -23.9882 2.00000 21 -23.8883 2.00000 22 -23.8190 2.00000 23 -23.4395 2.00000 24 -23.4331 2.00000 25 -23.0953 2.00000 26 -23.0871 2.00000 27 -22.1869 2.00000 28 -22.1829 2.00000 29 -21.8662 2.00000 30 -21.8638 2.00000 31 -21.5664 2.00000 32 -21.5239 2.00000 33 -21.1862 2.00000 34 -21.1420 2.00000 35 -20.3241 2.00000 36 -20.3058 2.00000 37 -20.2836 2.00000 38 -20.2679 2.00000 39 -20.0880 2.00000 40 -20.0438 2.00000 41 -14.5961 2.00000 42 -14.4116 2.00000 43 -14.2951 2.00000 44 -14.2879 2.00000 45 -13.6225 2.00000 46 -13.5309 2.00000 47 -13.2457 2.00000 48 -13.1933 2.00000 49 -12.9779 2.00000 50 -12.9518 2.00000 51 -12.8583 2.00000 52 -12.7530 2.00000 53 -12.5192 2.00000 54 -12.3654 2.00000 55 -11.8276 2.00000 56 -11.7799 2.00000 57 -11.4849 2.00000 58 -11.4529 2.00000 59 -11.2817 2.00000 60 -11.2616 2.00000 61 -11.1684 2.00000 62 -11.1552 2.00000 63 -11.0577 2.00000 64 -10.9425 2.00000 65 -10.8213 2.00000 66 -10.7140 2.00000 67 -10.7044 2.00000 68 -10.5970 2.00000 69 -10.4860 2.00000 70 -10.3919 2.00000 71 -10.1430 2.00000 72 -10.0473 2.00000 73 -9.9831 2.00000 74 -9.9723 2.00000 75 -9.9560 2.00000 76 -9.8875 2.00000 77 -9.7923 2.00000 78 -9.7709 2.00000 79 -9.7120 2.00000 80 -9.6565 2.00000 81 -9.5337 2.00000 82 -9.4468 2.00000 83 -9.4402 2.00000 84 -9.3554 2.00000 85 -9.1143 2.00000 86 -8.8266 2.00000 87 -8.6210 2.00000 88 -8.5206 2.00000 89 -8.4925 2.00000 90 -8.3997 2.00000 91 -8.3491 2.00000 92 -8.3155 2.00000 93 -8.2141 2.00000 94 -8.1876 2.00000 95 -8.0924 2.00000 96 -8.0709 2.00000 97 -7.9807 2.00000 98 -7.9582 2.00000 99 -7.9320 2.00000 100 -7.8920 2.00000 101 -7.8365 2.00000 102 -7.8215 2.00000 103 -7.7621 2.00000 104 -7.7249 2.00000 105 -7.6981 2.00000 106 -7.6068 2.00000 107 -7.5979 2.00000 108 -7.5581 2.00000 109 -7.5274 2.00000 110 -7.5209 2.00000 111 -7.4622 2.00000 112 -7.4453 2.00000 113 -7.4173 2.00000 114 -7.3583 2.00000 115 -7.0166 2.00000 116 -6.9816 2.00000 117 -6.7924 2.00000 118 -6.7727 2.00000 119 -6.6875 2.00000 120 -6.6632 2.00000 121 -6.6532 2.00000 122 -6.6200 2.00000 123 -6.3945 2.00000 124 -6.3907 2.00000 125 -6.2420 2.00000 126 -6.1355 2.00000 127 -6.0957 2.00000 128 -6.0691 2.00000 129 -5.9028 2.00000 130 -5.8968 2.00000 131 -5.8728 2.00000 132 -5.8728 2.00000 133 -5.5225 2.00000 134 -5.4627 2.00000 135 -5.2155 2.00000 136 -5.1983 2.00000 137 -4.9966 2.00000 138 -4.9778 2.00000 139 -4.8695 2.00000 140 -4.7993 2.00000 141 -4.5366 2.00000 142 -4.4820 2.00000 143 -4.3486 2.00000 144 -4.3057 2.00000 145 -4.2413 2.00000 146 -4.2378 2.00000 147 -3.9294 2.00000 148 -3.9268 2.00000 149 -3.7631 2.00000 150 -3.7499 2.00000 151 -3.6910 2.00000 152 -3.6856 2.00000 153 -3.4234 2.00000 154 -3.3930 2.00000 155 -2.4494 2.00000 156 -2.4095 2.00000 157 -2.1825 2.00000 158 -2.1406 2.00000 159 -1.9121 1.96529 160 -1.8965 1.90532 161 -1.4878 0.00000 162 -0.7307 0.00000 163 -0.0846 0.00000 164 0.2432 0.00000 165 0.4157 0.00000 166 0.8303 0.00000 167 1.1174 0.00000 168 1.4777 0.00000 169 1.5568 0.00000 170 1.8877 0.00000 171 2.1366 0.00000 172 2.3051 0.00000 173 2.3876 0.00000 174 2.5434 0.00000 175 2.6225 0.00000 176 2.7208 0.00000 177 2.8440 0.00000 178 2.8599 0.00000 179 3.0869 0.00000 180 3.1204 0.00000 181 3.2232 0.00000 182 3.2672 0.00000 183 3.3088 0.00000 184 3.3752 0.00000 185 3.3754 0.00000 186 3.4018 0.00000 187 3.5225 0.00000 188 3.6747 0.00000 189 3.7819 0.00000 190 3.8132 0.00000 191 3.8198 0.00000 192 3.9068 0.00000 193 4.0301 0.00000 194 4.1088 0.00000 195 4.1538 0.00000 196 4.3213 0.00000 197 4.4667 0.00000 198 4.4852 0.00000 199 4.5036 0.00000 200 4.5822 0.00000 201 4.6371 0.00000 202 4.6963 0.00000 203 4.7923 0.00000 204 4.8024 0.00000 205 4.8272 0.00000 206 5.0020 0.00000 207 5.0550 0.00000 208 5.1425 0.00000 209 5.1743 0.00000 210 5.2468 0.00000 211 5.3927 0.00000 212 5.4192 0.00000 213 5.4577 0.00000 214 5.4996 0.00000 215 5.5618 0.00000 216 5.5834 0.00000 217 5.6651 0.00000 218 5.7606 0.00000 219 5.7973 0.00000 220 5.7992 0.00000 221 5.8974 0.00000 222 5.9326 0.00000 223 5.9775 0.00000 224 6.0729 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -26.3979 2.00000 4 -26.3979 2.00000 5 -25.5748 2.00000 6 -25.5748 2.00000 7 -25.3871 2.00000 8 -25.3871 2.00000 9 -25.0772 2.00000 10 -25.0772 2.00000 11 -24.9389 2.00000 12 -24.9389 2.00000 13 -24.4715 2.00000 14 -24.4715 2.00000 15 -24.4185 2.00000 16 -24.4183 2.00000 17 -24.1311 2.00000 18 -24.1311 2.00000 19 -24.0937 2.00000 20 -24.0937 2.00000 21 -23.8675 2.00000 22 -23.8675 2.00000 23 -23.4335 2.00000 24 -23.4335 2.00000 25 -23.0931 2.00000 26 -23.0931 2.00000 27 -22.1877 2.00000 28 -22.1877 2.00000 29 -21.8405 2.00000 30 -21.8405 2.00000 31 -21.5651 2.00000 32 -21.5651 2.00000 33 -21.1698 2.00000 34 -21.1698 2.00000 35 -20.3203 2.00000 36 -20.3199 2.00000 37 -20.2585 2.00000 38 -20.2582 2.00000 39 -20.0734 2.00000 40 -20.0733 2.00000 41 -14.4631 2.00000 42 -14.4631 2.00000 43 -14.2917 2.00000 44 -14.2917 2.00000 45 -13.3968 2.00000 46 -13.3968 2.00000 47 -13.2706 2.00000 48 -13.2706 2.00000 49 -12.9999 2.00000 50 -12.9999 2.00000 51 -12.7294 2.00000 52 -12.7294 2.00000 53 -12.5870 2.00000 54 -12.5870 2.00000 55 -11.6723 2.00000 56 -11.6723 2.00000 57 -11.5285 2.00000 58 -11.5285 2.00000 59 -11.3668 2.00000 60 -11.3668 2.00000 61 -11.2270 2.00000 62 -11.2270 2.00000 63 -11.0846 2.00000 64 -11.0846 2.00000 65 -10.7708 2.00000 66 -10.7706 2.00000 67 -10.6441 2.00000 68 -10.6441 2.00000 69 -10.5278 2.00000 70 -10.5278 2.00000 71 -10.0975 2.00000 72 -10.0975 2.00000 73 -10.0012 2.00000 74 -10.0012 2.00000 75 -9.8677 2.00000 76 -9.8677 2.00000 77 -9.6785 2.00000 78 -9.6785 2.00000 79 -9.6335 2.00000 80 -9.6335 2.00000 81 -9.5785 2.00000 82 -9.5785 2.00000 83 -9.4533 2.00000 84 -9.4533 2.00000 85 -8.9688 2.00000 86 -8.9688 2.00000 87 -8.5429 2.00000 88 -8.5429 2.00000 89 -8.4037 2.00000 90 -8.4037 2.00000 91 -8.3035 2.00000 92 -8.3035 2.00000 93 -8.2490 2.00000 94 -8.2490 2.00000 95 -8.0990 2.00000 96 -8.0990 2.00000 97 -7.9975 2.00000 98 -7.9975 2.00000 99 -7.8512 2.00000 100 -7.8512 2.00000 101 -7.7876 2.00000 102 -7.7876 2.00000 103 -7.6546 2.00000 104 -7.6546 2.00000 105 -7.6007 2.00000 106 -7.6007 2.00000 107 -7.5633 2.00000 108 -7.5633 2.00000 109 -7.5436 2.00000 110 -7.5435 2.00000 111 -7.5127 2.00000 112 -7.5127 2.00000 113 -7.3645 2.00000 114 -7.3645 2.00000 115 -7.0808 2.00000 116 -7.0807 2.00000 117 -6.8408 2.00000 118 -6.8408 2.00000 119 -6.6585 2.00000 120 -6.6585 2.00000 121 -6.6223 2.00000 122 -6.6222 2.00000 123 -6.4376 2.00000 124 -6.4375 2.00000 125 -6.1340 2.00000 126 -6.1340 2.00000 127 -6.0365 2.00000 128 -6.0365 2.00000 129 -5.8989 2.00000 130 -5.8989 2.00000 131 -5.8207 2.00000 132 -5.8207 2.00000 133 -5.4436 2.00000 134 -5.4436 2.00000 135 -5.2280 2.00000 136 -5.2280 2.00000 137 -4.9712 2.00000 138 -4.9711 2.00000 139 -4.7872 2.00000 140 -4.7872 2.00000 141 -4.5089 2.00000 142 -4.5089 2.00000 143 -4.3586 2.00000 144 -4.3585 2.00000 145 -4.2412 2.00000 146 -4.2412 2.00000 147 -3.9254 2.00000 148 -3.9252 2.00000 149 -3.7438 2.00000 150 -3.7435 2.00000 151 -3.7029 2.00000 152 -3.7027 2.00000 153 -3.4134 2.00000 154 -3.4133 2.00000 155 -2.4321 2.00000 156 -2.4319 2.00000 157 -2.1644 2.00000 158 -2.1641 2.00000 159 -1.9014 1.92976 160 -1.9011 1.92805 161 -1.4375 0.00000 162 -1.4375 0.00000 163 0.3243 0.00000 164 0.3243 0.00000 165 1.0180 0.00000 166 1.0180 0.00000 167 1.1447 0.00000 168 1.1447 0.00000 169 1.6127 0.00000 170 1.6127 0.00000 171 1.9224 0.00000 172 1.9224 0.00000 173 2.4112 0.00000 174 2.4112 0.00000 175 2.7722 0.00000 176 2.7722 0.00000 177 2.9041 0.00000 178 2.9041 0.00000 179 3.1363 0.00000 180 3.1364 0.00000 181 3.1742 0.00000 182 3.1742 0.00000 183 3.2696 0.00000 184 3.2696 0.00000 185 3.4064 0.00000 186 3.4064 0.00000 187 3.6148 0.00000 188 3.6149 0.00000 189 3.7101 0.00000 190 3.7102 0.00000 191 3.9495 0.00000 192 3.9496 0.00000 193 4.2290 0.00000 194 4.2291 0.00000 195 4.2484 0.00000 196 4.2485 0.00000 197 4.3542 0.00000 198 4.3542 0.00000 199 4.4495 0.00000 200 4.4495 0.00000 201 4.6942 0.00000 202 4.6943 0.00000 203 4.7948 0.00000 204 4.7949 0.00000 205 4.9309 0.00000 206 4.9309 0.00000 207 5.0282 0.00000 208 5.0282 0.00000 209 5.0871 0.00000 210 5.0872 0.00000 211 5.2944 0.00000 212 5.2944 0.00000 213 5.4523 0.00000 214 5.4523 0.00000 215 5.6265 0.00000 216 5.6266 0.00000 217 5.6899 0.00000 218 5.6900 0.00000 219 5.7008 0.00000 220 5.7008 0.00000 221 5.8416 0.00000 222 5.8416 0.00000 223 5.8959 0.00000 224 5.8960 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2671 2.00000 3 -26.3981 2.00000 4 -26.3974 2.00000 5 -25.5861 2.00000 6 -25.5575 2.00000 7 -25.3945 2.00000 8 -25.3907 2.00000 9 -25.0764 2.00000 10 -25.0654 2.00000 11 -24.9798 2.00000 12 -24.9271 2.00000 13 -24.5291 2.00000 14 -24.5202 2.00000 15 -24.4180 2.00000 16 -24.4173 2.00000 17 -24.1728 2.00000 18 -24.1663 2.00000 19 -24.0197 2.00000 20 -23.9711 2.00000 21 -23.8860 2.00000 22 -23.8241 2.00000 23 -23.4367 2.00000 24 -23.4357 2.00000 25 -23.0983 2.00000 26 -23.0845 2.00000 27 -22.1859 2.00000 28 -22.1842 2.00000 29 -21.8730 2.00000 30 -21.8606 2.00000 31 -21.5585 2.00000 32 -21.5220 2.00000 33 -21.1977 2.00000 34 -21.1363 2.00000 35 -20.3255 2.00000 36 -20.3073 2.00000 37 -20.2784 2.00000 38 -20.2714 2.00000 39 -20.0874 2.00000 40 -20.0432 2.00000 41 -14.5526 2.00000 42 -14.4890 2.00000 43 -14.2981 2.00000 44 -14.2863 2.00000 45 -13.5674 2.00000 46 -13.3569 2.00000 47 -13.2776 2.00000 48 -13.2591 2.00000 49 -13.0614 2.00000 50 -13.0063 2.00000 51 -12.8348 2.00000 52 -12.7747 2.00000 53 -12.5437 2.00000 54 -12.4011 2.00000 55 -11.7036 2.00000 56 -11.6326 2.00000 57 -11.5187 2.00000 58 -11.5178 2.00000 59 -11.3667 2.00000 60 -11.2265 2.00000 61 -11.2217 2.00000 62 -11.1237 2.00000 63 -10.9930 2.00000 64 -10.9848 2.00000 65 -10.8182 2.00000 66 -10.7369 2.00000 67 -10.7214 2.00000 68 -10.5963 2.00000 69 -10.5094 2.00000 70 -10.4347 2.00000 71 -10.0790 2.00000 72 -10.0202 2.00000 73 -9.9925 2.00000 74 -9.9638 2.00000 75 -9.9336 2.00000 76 -9.9015 2.00000 77 -9.7932 2.00000 78 -9.7116 2.00000 79 -9.7064 2.00000 80 -9.5899 2.00000 81 -9.5868 2.00000 82 -9.5075 2.00000 83 -9.4399 2.00000 84 -9.3539 2.00000 85 -9.0428 2.00000 86 -9.0272 2.00000 87 -8.6379 2.00000 88 -8.5024 2.00000 89 -8.4447 2.00000 90 -8.4100 2.00000 91 -8.3949 2.00000 92 -8.3136 2.00000 93 -8.1840 2.00000 94 -8.1507 2.00000 95 -8.1353 2.00000 96 -8.0564 2.00000 97 -8.0067 2.00000 98 -7.9729 2.00000 99 -7.9280 2.00000 100 -7.8966 2.00000 101 -7.8155 2.00000 102 -7.7556 2.00000 103 -7.7049 2.00000 104 -7.6749 2.00000 105 -7.6326 2.00000 106 -7.6310 2.00000 107 -7.5708 2.00000 108 -7.5652 2.00000 109 -7.5209 2.00000 110 -7.5195 2.00000 111 -7.4666 2.00000 112 -7.4470 2.00000 113 -7.4124 2.00000 114 -7.3733 2.00000 115 -7.1258 2.00000 116 -7.0637 2.00000 117 -6.8701 2.00000 118 -6.7887 2.00000 119 -6.6641 2.00000 120 -6.6467 2.00000 121 -6.6286 2.00000 122 -6.5626 2.00000 123 -6.4538 2.00000 124 -6.2915 2.00000 125 -6.2104 2.00000 126 -6.1609 2.00000 127 -6.1363 2.00000 128 -6.0855 2.00000 129 -5.9172 2.00000 130 -5.8961 2.00000 131 -5.8690 2.00000 132 -5.8654 2.00000 133 -5.5446 2.00000 134 -5.4196 2.00000 135 -5.2025 2.00000 136 -5.1964 2.00000 137 -4.9829 2.00000 138 -4.9805 2.00000 139 -4.8405 2.00000 140 -4.8404 2.00000 141 -4.5288 2.00000 142 -4.4876 2.00000 143 -4.3677 2.00000 144 -4.3087 2.00000 145 -4.2434 2.00000 146 -4.2199 2.00000 147 -3.9374 2.00000 148 -3.9141 2.00000 149 -3.7822 2.00000 150 -3.7353 2.00000 151 -3.7168 2.00000 152 -3.6785 2.00000 153 -3.4112 2.00000 154 -3.3944 2.00000 155 -2.4648 2.00000 156 -2.4047 2.00000 157 -2.1825 2.00000 158 -2.1324 2.00000 159 -1.9035 1.93832 160 -1.9022 1.93316 161 -1.1779 0.00000 162 -1.1291 0.00000 163 -0.1618 0.00000 164 0.0051 0.00000 165 0.7745 0.00000 166 0.9622 0.00000 167 1.2699 0.00000 168 1.5874 0.00000 169 1.7607 0.00000 170 1.8310 0.00000 171 1.9897 0.00000 172 2.0368 0.00000 173 2.4811 0.00000 174 2.5322 0.00000 175 2.5821 0.00000 176 2.7452 0.00000 177 2.7981 0.00000 178 2.8582 0.00000 179 2.9904 0.00000 180 3.0485 0.00000 181 3.2022 0.00000 182 3.2420 0.00000 183 3.3024 0.00000 184 3.3508 0.00000 185 3.3847 0.00000 186 3.4061 0.00000 187 3.5499 0.00000 188 3.6113 0.00000 189 3.6576 0.00000 190 3.7432 0.00000 191 3.8546 0.00000 192 3.8829 0.00000 193 4.0303 0.00000 194 4.1782 0.00000 195 4.2808 0.00000 196 4.3290 0.00000 197 4.3971 0.00000 198 4.4831 0.00000 199 4.5051 0.00000 200 4.5252 0.00000 201 4.7008 0.00000 202 4.8019 0.00000 203 4.8109 0.00000 204 4.9044 0.00000 205 4.9497 0.00000 206 5.0082 0.00000 207 5.0479 0.00000 208 5.0881 0.00000 209 5.2336 0.00000 210 5.2662 0.00000 211 5.3584 0.00000 212 5.3822 0.00000 213 5.4533 0.00000 214 5.5009 0.00000 215 5.5309 0.00000 216 5.5855 0.00000 217 5.6712 0.00000 218 5.6759 0.00000 219 5.7298 0.00000 220 5.7855 0.00000 221 5.7950 0.00000 222 5.8906 0.00000 223 5.9204 0.00000 224 5.9642 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.001 0.011 -0.008 -0.003 0.023 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.023 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.004 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.009 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.000 0.000 0.001 -0.001 0.004 -0.001 0.096 0.004 0.004 -0.010 -0.001 -0.001 -0.002 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.019 -0.010 0.024 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.002 -0.001 -0.009 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.009 -0.000 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289242 Edisp (eV): -5.21031 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78587.37416 78746.70492-85258.07564 -306.47897 557.85991 108.16254 Hartree 83393.87046 83648.36169-77686.15100 -118.80278 257.15603 84.64746 E(xc) -1469.86810 -1470.34926 -1472.67396 -1.03820 1.59352 0.17092 Local ************************158607.23233 378.29992 -738.87068 -193.61008 n-local -844.27266 -838.29771 -852.27972 -2.22703 2.23001 0.82494 augment 206.34649 211.35725 218.19202 2.98790 -5.08421 0.16930 Kinetic 6057.36654 6115.79998 6233.25731 46.86914 -74.97309 0.20920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69572 -6.74455 -5.79444 0.04739 0.15734 -0.03947 ------------------------------------------------------------------------------------- Total 2.47961 -3.19368 -3.55445 -0.34262 0.06882 0.53480 in kB 2.14041 -2.75679 -3.06821 -0.29575 0.05940 0.46164 external pressure = -1.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.391E+01 -.114E+01 0.148E+03 -.303E+01 0.129E+01 -.150E+03 -.873E+00 -.181E+00 0.139E+01 0.179E-04 0.644E-03 -.463E-02 0.391E+01 -.114E+01 0.148E+03 -.303E+01 0.129E+01 -.150E+03 -.873E+00 -.181E+00 0.139E+01 0.326E-03 -.977E-03 -.477E-02 0.341E+01 -.968E+00 -.280E+03 -.365E+01 0.535E+00 0.279E+03 0.211E+00 0.429E+00 0.125E+01 0.257E-03 -.200E-03 -.336E-02 0.341E+01 -.968E+00 -.280E+03 -.365E+01 0.535E+00 0.279E+03 0.211E+00 0.429E+00 0.125E+01 0.259E-03 -.238E-03 -.337E-02 -.486E+01 -.134E+02 -.288E+03 0.405E+01 0.149E+02 0.282E+03 0.794E+00 -.149E+01 0.548E+01 -.576E-03 -.102E-02 -.102E-01 0.536E+01 0.775E+01 0.992E+03 -.686E+01 -.101E+02 -.999E+03 0.153E+01 0.229E+01 0.622E+01 0.110E-02 0.226E-02 -.162E-01 -.486E+01 -.134E+02 -.288E+03 0.405E+01 0.149E+02 0.282E+03 0.794E+00 -.149E+01 0.548E+01 -.645E-03 -.132E-02 -.106E-01 0.536E+01 0.775E+01 0.992E+03 -.686E+01 -.101E+02 -.999E+03 0.153E+01 0.229E+01 0.622E+01 0.283E-03 0.177E-02 -.675E-02 -.187E+03 0.109E+03 -.203E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.823E+01 0.332E-02 -.102E-02 -.133E-01 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.314E+02 -.299E+02 0.143E+02 0.204E-02 -.338E-02 -.296E-02 -.187E+03 0.109E+03 -.203E+03 0.223E+03 -.130E+03 0.194E+03 -.357E+02 0.214E+02 0.823E+01 0.332E-02 -.943E-03 -.128E-01 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.314E+02 -.299E+02 0.143E+02 0.776E-02 -.133E-01 -.380E-02 -.340E+02 -.103E+03 -.823E+03 0.378E+02 0.116E+03 0.855E+03 -.373E+01 -.132E+02 -.317E+02 -.492E-03 0.285E-02 -.129E-01 -.192E+01 0.219E+03 0.127E+04 0.221E+01 -.258E+03 -.131E+04 -.317E+00 0.387E+02 0.373E+02 0.134E-02 0.846E-02 0.709E-02 -.340E+02 -.103E+03 -.823E+03 0.378E+02 0.116E+03 0.855E+03 -.373E+01 -.132E+02 -.317E+02 -.502E-03 0.267E-02 -.130E-01 -.192E+01 0.219E+03 0.127E+04 0.221E+01 -.258E+03 -.131E+04 -.317E+00 0.387E+02 0.373E+02 0.107E-02 -.597E-03 0.317E-02 0.564E+01 -.186E+03 0.852E+02 -.756E+01 0.222E+03 -.120E+03 0.196E+01 -.361E+02 0.349E+02 0.158E-02 0.370E-02 -.176E-01 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.599E+01 0.140E+02 -.299E+02 0.304E-02 0.690E-02 -.153E-01 0.564E+01 -.186E+03 0.852E+02 -.756E+01 0.222E+03 -.120E+03 0.196E+01 -.361E+02 0.349E+02 0.141E-02 0.277E-02 -.177E-01 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.599E+01 0.140E+02 -.299E+02 0.891E-03 0.837E-03 -.638E-02 0.177E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.328E+02 0.270E+02 0.456E+01 0.146E-02 0.401E-02 -.135E-01 -.247E+03 -.917E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.653E+01 -.135E-01 -.726E-02 -.884E-02 0.177E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.255E+03 0.328E+02 0.270E+02 0.456E+01 0.138E-02 0.399E-02 -.141E-01 -.247E+03 -.917E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.653E+01 -.616E-02 -.115E-02 -.621E-02 -.215E+02 -.230E+02 0.232E+03 0.128E+02 0.240E+02 -.271E+03 0.877E+01 -.104E+01 0.387E+02 -.539E-02 0.346E-02 -.108E-01 0.246E+02 0.381E+02 0.577E+03 -.180E+02 -.484E+02 -.550E+03 -.653E+01 0.103E+02 -.269E+02 0.107E-02 -.280E-02 -.172E-01 -.215E+02 -.230E+02 0.232E+03 0.128E+02 0.240E+02 -.271E+03 0.877E+01 -.104E+01 0.387E+02 -.574E-02 0.163E-02 -.989E-02 0.246E+02 0.381E+02 0.577E+03 -.180E+02 -.484E+02 -.550E+03 -.653E+01 0.103E+02 -.269E+02 0.491E-02 -.108E-01 -.186E-01 -.312E+02 0.323E+02 0.632E+02 0.691E+02 -.475E+02 -.483E+02 -.378E+02 0.151E+02 -.148E+02 -.853E-02 0.230E-02 -.163E-01 0.521E+02 -.596E+02 0.785E+03 -.782E+02 0.711E+02 -.778E+03 0.261E+02 -.114E+02 -.703E+01 -.305E-02 -.104E-01 -.626E-02 -.312E+02 0.323E+02 0.632E+02 0.691E+02 -.475E+02 -.483E+02 -.378E+02 0.151E+02 -.148E+02 -.873E-02 0.403E-02 -.167E-01 0.521E+02 -.596E+02 0.785E+03 -.782E+02 0.711E+02 -.778E+03 0.261E+02 -.114E+02 -.703E+01 0.139E-03 0.102E-03 -.686E-02 0.472E+02 -.226E+02 0.194E+03 -.680E+02 0.389E+02 -.167E+03 0.207E+02 -.163E+02 -.274E+02 0.573E-02 -.395E-02 -.103E-01 -.506E+02 -.700E+01 0.499E+03 0.355E+02 -.836E+01 -.475E+03 0.151E+02 0.154E+02 -.244E+02 -.473E-02 0.652E-03 -.160E-01 0.472E+02 -.226E+02 0.194E+03 -.680E+02 0.389E+02 -.167E+03 0.207E+02 -.163E+02 -.274E+02 0.608E-02 -.568E-02 -.140E-01 -.506E+02 -.700E+01 0.499E+03 0.355E+02 -.836E+01 -.475E+03 0.151E+02 0.154E+02 -.244E+02 -.169E-02 0.325E-04 -.119E-01 0.527E+01 -.329E+01 -.748E+03 -.219E+02 0.475E+01 0.775E+03 0.167E+02 -.144E+01 -.272E+02 0.394E-02 0.926E-03 -.164E-01 0.104E+02 0.486E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.321E-02 0.295E-02 -.598E-02 0.527E+01 -.329E+01 -.748E+03 -.219E+02 0.475E+01 0.775E+03 0.167E+02 -.144E+01 -.272E+02 0.395E-02 0.783E-03 -.163E-01 0.104E+02 0.486E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.321E-02 0.290E-02 -.604E-02 0.887E+01 0.300E+01 -.809E+03 0.539E+01 -.776E+00 0.836E+03 -.143E+02 -.222E+01 -.279E+02 0.319E-02 0.334E-02 -.132E-01 -.308E+02 0.118E+02 -.105E+04 0.672E+02 -.254E+01 0.106E+04 -.363E+02 -.927E+01 -.524E+01 0.354E-02 -.108E-02 -.966E-02 0.887E+01 0.300E+01 -.809E+03 0.539E+01 -.776E+00 0.836E+03 -.143E+02 -.222E+01 -.279E+02 0.319E-02 0.349E-02 -.133E-01 -.308E+02 0.118E+02 -.105E+04 0.672E+02 -.254E+01 0.106E+04 -.363E+02 -.927E+01 -.524E+01 0.354E-02 -.106E-02 -.959E-02 -.112E+02 -.415E+02 -.109E+04 0.244E+02 0.520E+02 0.105E+04 -.133E+02 -.105E+02 0.379E+02 0.218E-02 -.652E-02 -.486E-02 0.570E+01 -.672E+00 -.432E+03 -.516E+01 0.979E+01 0.459E+03 -.493E+00 -.915E+01 -.274E+02 0.237E-03 0.717E-03 -.144E-01 -.112E+02 -.415E+02 -.109E+04 0.244E+02 0.520E+02 0.105E+04 -.133E+02 -.105E+02 0.379E+02 0.218E-02 -.649E-02 -.487E-02 0.570E+01 -.672E+00 -.432E+03 -.516E+01 0.979E+01 0.459E+03 -.493E+00 -.915E+01 -.274E+02 0.192E-03 0.928E-03 -.140E-01 0.115E+02 -.457E+02 -.284E+02 -.138E+02 0.512E+02 0.340E+02 0.225E+01 -.556E+01 -.568E+01 0.167E-04 0.123E-03 -.203E-02 0.248E+01 0.181E+02 0.173E+03 -.567E+00 -.213E+02 -.178E+03 -.192E+01 0.312E+01 0.501E+01 -.499E-04 0.342E-03 -.182E-02 0.115E+02 -.457E+02 -.284E+02 -.138E+02 0.512E+02 0.340E+02 0.225E+01 -.556E+01 -.568E+01 -.470E-05 0.113E-04 -.185E-02 0.248E+01 0.181E+02 0.173E+03 -.567E+00 -.213E+02 -.178E+03 -.192E+01 0.312E+01 0.501E+01 0.134E-02 -.152E-02 -.273E-02 -.456E+02 0.334E+02 -.155E+01 0.511E+02 -.384E+02 0.492E+01 -.550E+01 0.503E+01 -.335E+01 0.142E-03 0.781E-04 -.182E-02 0.369E+02 -.210E+02 0.126E+03 -.417E+02 0.259E+02 -.128E+03 0.481E+01 -.487E+01 0.183E+01 -.458E-03 0.112E-02 -.288E-02 -.456E+02 0.334E+02 -.155E+01 0.511E+02 -.384E+02 0.492E+01 -.550E+01 0.503E+01 -.335E+01 0.707E-04 -.216E-03 -.174E-02 0.369E+02 -.210E+02 0.126E+03 -.417E+02 0.259E+02 -.128E+03 0.481E+01 -.487E+01 0.183E+01 -.359E-04 -.436E-03 -.216E-02 0.564E+02 0.414E+02 0.581E+02 -.625E+02 -.458E+02 -.616E+02 0.606E+01 0.445E+01 0.353E+01 -.265E-03 0.695E-04 -.212E-02 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.254E+02 -.117E+03 -.639E+01 -.353E+01 -.644E+00 -.268E-03 -.702E-03 -.155E-02 0.564E+02 0.414E+02 0.581E+02 -.625E+02 -.458E+02 -.616E+02 0.606E+01 0.445E+01 0.353E+01 -.327E-03 0.450E-03 -.215E-02 -.376E+02 -.218E+02 0.117E+03 0.440E+02 0.254E+02 -.117E+03 -.639E+01 -.353E+01 -.644E+00 0.682E-03 0.821E-03 -.231E-02 0.312E+02 -.638E+02 0.413E+01 -.341E+02 0.715E+02 -.313E+01 0.292E+01 -.771E+01 -.977E+00 -.252E-03 0.885E-04 -.212E-02 -.125E+02 0.274E+02 0.191E+03 0.134E+02 -.334E+02 -.196E+03 -.905E+00 0.599E+01 0.440E+01 -.681E-03 -.230E-02 -.137E-02 0.312E+02 -.638E+02 0.413E+01 -.341E+02 0.715E+02 -.313E+01 0.292E+01 -.771E+01 -.977E+00 -.299E-03 0.295E-03 -.234E-02 -.125E+02 0.274E+02 0.191E+03 0.134E+02 -.334E+02 -.196E+03 -.905E+00 0.599E+01 0.440E+01 0.135E-03 0.336E-03 -.130E-02 -.672E+02 -.484E+01 0.607E+02 0.749E+02 0.447E+01 -.625E+02 -.765E+01 0.381E+00 0.181E+01 -.189E-03 -.137E-03 -.194E-02 -.241E+01 -.288E+01 0.157E+03 -.422E+00 0.340E+01 -.162E+03 0.285E+01 -.499E+00 0.454E+01 -.160E-02 0.189E-03 -.334E-02 -.672E+02 -.484E+01 0.607E+02 0.749E+02 0.447E+01 -.625E+02 -.765E+01 0.381E+00 0.181E+01 -.400E-03 -.439E-03 -.263E-02 -.241E+01 -.288E+01 0.157E+03 -.422E+00 0.340E+01 -.162E+03 0.285E+01 -.499E+00 0.454E+01 -.253E-03 0.921E-04 -.180E-02 0.301E+02 0.350E+02 0.841E+02 -.326E+02 -.396E+02 -.882E+02 0.244E+01 0.455E+01 0.411E+01 0.273E-03 -.203E-03 -.206E-02 -.608E+02 -.392E+02 0.106E+03 0.675E+02 0.435E+02 -.107E+03 -.676E+01 -.425E+01 0.117E+01 0.722E-04 0.165E-04 -.249E-02 0.301E+02 0.350E+02 0.842E+02 -.326E+02 -.396E+02 -.882E+02 0.244E+01 0.455E+01 0.411E+01 0.414E-03 -.207E-03 -.313E-02 -.608E+02 -.392E+02 0.106E+03 0.675E+02 0.435E+02 -.107E+03 -.676E+01 -.425E+01 0.117E+01 0.168E-03 0.244E-03 -.201E-02 0.523E+01 -.169E+02 -.440E+02 -.654E+01 0.209E+02 0.386E+02 0.135E+01 -.393E+01 0.540E+01 0.277E-03 -.952E-04 -.189E-02 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.821E+00 0.762E+01 0.160E+01 0.598E-04 0.104E-03 -.152E-02 0.523E+01 -.169E+02 -.440E+02 -.654E+01 0.209E+02 0.386E+02 0.135E+01 -.393E+01 0.540E+01 0.277E-03 -.124E-03 -.186E-02 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.821E+00 0.762E+01 0.160E+01 0.597E-04 0.105E-03 -.153E-02 -.491E+02 0.139E+02 -.992E+02 0.551E+02 -.177E+02 0.975E+02 -.601E+01 0.381E+01 0.156E+01 0.410E-04 0.115E-03 -.196E-02 -.482E+02 -.137E+02 -.137E+03 0.540E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 -.157E-03 0.151E-04 -.137E-02 -.491E+02 0.139E+02 -.992E+02 0.551E+02 -.177E+02 0.975E+02 -.601E+01 0.381E+01 0.156E+01 0.387E-04 0.837E-04 -.195E-02 -.482E+02 -.137E+02 -.137E+03 0.540E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 -.158E-03 0.461E-05 -.138E-02 0.428E+02 0.199E+02 -.110E+03 -.485E+02 -.239E+02 0.109E+03 0.559E+01 0.400E+01 0.158E+01 -.271E-03 -.569E-04 -.200E-02 0.704E+02 -.249E+02 -.217E+03 -.775E+02 0.274E+02 0.220E+03 0.716E+01 -.250E+01 -.353E+01 -.318E-03 -.640E-04 -.101E-02 0.428E+02 0.199E+02 -.110E+03 -.485E+02 -.239E+02 0.109E+03 0.559E+01 0.400E+01 0.158E+01 -.271E-03 -.272E-04 -.200E-02 0.704E+02 -.249E+02 -.217E+03 -.775E+02 0.274E+02 0.220E+03 0.716E+01 -.250E+01 -.353E+01 -.317E-03 -.604E-04 -.998E-03 -.338E+01 -.184E+02 -.528E+02 0.446E+01 0.225E+02 0.474E+02 -.112E+01 -.411E+01 0.538E+01 0.967E-04 -.143E-04 -.157E-02 0.642E+01 0.473E+02 -.129E+03 -.814E+01 -.532E+02 0.125E+03 0.173E+01 0.583E+01 0.393E+01 0.156E-03 -.172E-03 -.191E-02 -.338E+01 -.184E+02 -.528E+02 0.446E+01 0.225E+02 0.474E+02 -.112E+01 -.411E+01 0.538E+01 0.933E-04 0.137E-04 -.161E-02 0.642E+01 0.473E+02 -.129E+03 -.814E+01 -.532E+02 0.125E+03 0.173E+01 0.583E+01 0.393E+01 0.156E-03 -.175E-03 -.190E-02 0.670E+02 -.364E+02 -.223E+03 -.736E+02 0.398E+02 0.227E+03 0.660E+01 -.346E+01 -.384E+01 -.671E-03 0.204E-03 0.139E-03 0.387E+02 0.244E+01 -.345E+01 -.453E+02 -.306E+01 -.119E+01 0.653E+01 0.594E+00 0.464E+01 0.908E-04 -.208E-03 -.186E-02 0.670E+02 -.364E+02 -.223E+03 -.736E+02 0.398E+02 0.227E+03 0.660E+01 -.346E+01 -.384E+01 -.671E-03 0.207E-03 0.137E-03 0.387E+02 0.244E+01 -.345E+01 -.453E+02 -.306E+01 -.119E+01 0.653E+01 0.594E+00 0.464E+01 0.786E-04 -.159E-03 -.179E-02 -.429E+02 0.446E+02 -.238E+03 0.471E+02 -.495E+02 0.244E+03 -.425E+01 0.495E+01 -.523E+01 0.516E-03 -.450E-03 -.296E-04 -.323E+02 0.212E+02 -.114E+02 0.386E+02 -.237E+02 0.759E+01 -.625E+01 0.254E+01 0.381E+01 -.105E-03 0.608E-04 -.183E-02 -.429E+02 0.446E+02 -.238E+03 0.471E+02 -.495E+02 0.244E+03 -.425E+01 0.495E+01 -.523E+01 0.516E-03 -.453E-03 -.299E-04 -.323E+02 0.212E+02 -.114E+02 0.386E+02 -.237E+02 0.759E+01 -.625E+01 0.254E+01 0.381E+01 -.998E-04 0.243E-04 -.192E-02 ----------------------------------------------------------------------------------------------- 0.160E+02 0.513E+02 0.910E+02 0.810E-12 -.391E-12 -.125E-11 -.161E+02 -.513E+02 -.904E+02 0.192E-01 -.142E-01 -.577E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11876 -0.10427 15.11179 0.032310 -0.029116 0.012957 3.48647 4.84602 15.11179 0.032310 -0.029116 0.012957 6.88637 9.10072 21.20438 -0.030767 -0.018852 -0.022812 3.28113 4.15042 21.20438 -0.030767 -0.018852 -0.022812 3.13454 8.13005 18.87050 -0.003730 0.023506 0.013345 3.86186 1.64717 12.58280 0.022040 -0.006729 -0.003971 6.73978 3.17975 18.87050 -0.003730 0.023506 0.013345 0.25663 6.59746 12.58280 0.022040 -0.006729 -0.003971 0.77675 2.37487 18.70973 0.004392 0.004884 0.019773 6.42137 7.62328 12.38531 -0.023484 -0.011155 -0.000158 4.38199 7.32517 18.70973 0.004392 0.004884 0.019773 2.81614 2.67299 12.38531 -0.023484 -0.011155 -0.000158 3.19613 8.79166 20.27550 0.015701 -0.031548 -0.029942 3.86735 0.58908 11.60292 -0.025299 0.014394 0.028718 6.80136 3.84136 20.27550 0.015701 -0.031548 -0.029942 0.26212 5.53938 11.60292 -0.025299 0.014394 0.028718 3.02177 9.16713 17.87135 0.039987 0.007565 0.010209 3.62382 1.01758 14.00399 0.003722 0.000246 0.010522 6.62700 4.21683 17.87135 0.039987 0.007565 0.010209 0.01858 5.96787 14.00399 0.003722 0.000246 0.010522 1.97515 7.19380 18.89421 -0.012683 0.002822 -0.013275 5.20710 2.33600 12.69352 0.019356 0.007333 0.005833 5.58039 2.24351 18.89421 -0.012683 0.002822 -0.013275 1.60187 7.28630 12.69352 0.019356 0.007333 0.005833 1.30784 0.78080 16.38000 0.014654 -0.000939 0.013643 5.37536 8.91356 14.32960 0.025743 -0.004241 0.005197 4.91307 5.73110 16.38000 0.014654 -0.000939 0.013643 1.77012 3.96326 14.32960 0.025743 -0.004241 0.005197 2.11389 4.95834 16.86377 -0.000793 -0.016437 0.004567 4.84875 4.77089 13.68139 -0.010502 0.022704 0.019359 5.71912 0.00805 16.86377 -0.000793 -0.016437 0.004567 1.24351 9.72118 13.68139 -0.010502 0.022704 0.019359 0.55417 7.82690 15.81075 -0.031516 -0.011943 0.004929 6.62408 1.92869 14.74187 -0.008474 0.007303 -0.018416 4.15941 2.87661 15.81075 -0.031516 -0.011943 0.004929 3.01884 6.87899 14.74187 -0.008474 0.007303 -0.018416 1.15055 0.60310 20.58919 0.024477 0.001391 -0.001680 1.28427 7.92909 21.92606 -0.017373 -0.011473 -0.003140 4.75578 5.55339 20.58919 0.024477 0.001391 -0.001680 4.88951 2.97880 21.92606 -0.017373 -0.011473 -0.003140 1.68347 5.40028 20.77529 -0.024956 -0.004956 0.028191 1.96733 2.72703 22.07563 -0.008805 -0.038268 -0.004939 5.28871 0.44998 20.77529 -0.024956 -0.004956 0.028191 5.57257 7.67732 22.07563 -0.008805 -0.038268 -0.004939 3.41908 5.09686 23.13274 0.007270 -0.022615 0.002113 3.20386 3.22324 19.43834 0.039516 -0.015744 0.008484 7.02431 0.14657 23.13274 0.007270 -0.022615 0.002113 6.80910 8.17353 19.43834 0.039516 -0.015744 0.008484 1.05036 1.42380 17.06746 -0.018783 -0.033968 -0.008906 5.69871 8.40204 13.49465 0.005782 -0.012307 -0.019154 4.65559 6.37410 17.06746 -0.018783 -0.033968 -0.008906 2.09347 3.45175 13.49465 0.005782 -0.012307 -0.019154 1.96115 0.18782 16.80461 -0.026126 0.014494 0.000146 4.69920 9.61019 14.05732 -0.001188 0.003422 -0.014723 5.56639 5.13811 16.80461 -0.026126 0.014494 0.000146 1.09397 4.65989 14.05732 -0.001188 0.003422 -0.014723 1.38538 4.45376 16.44993 -0.015960 -0.008404 -0.014014 5.72739 5.23911 13.76581 -0.009464 -0.005023 0.028537 4.99062 9.40405 16.44993 -0.015960 -0.008404 -0.014014 2.12216 0.28882 13.76581 -0.009464 -0.005023 0.028537 1.75180 5.86017 16.96826 -0.026085 0.027935 -0.028245 4.98460 3.96687 13.10735 0.000332 -0.007066 -0.003971 5.35704 0.90987 16.96826 -0.026085 0.027935 -0.028245 1.37936 8.91716 13.10735 0.000332 -0.007066 -0.003971 1.51393 7.77624 15.57874 0.013625 0.029188 -0.022534 6.06745 2.04208 13.85601 0.009423 0.010981 -0.006195 5.11916 2.82595 15.57874 0.013625 0.029188 -0.022534 2.46222 6.99238 13.85601 0.009423 0.010981 -0.006195 0.19637 7.12255 15.15964 -0.038593 -0.022199 0.021933 0.23478 2.44814 14.58997 -0.014286 -0.003013 -0.011826 3.80160 2.17225 15.15964 -0.038593 -0.022199 0.021933 3.84002 7.39844 14.58997 -0.014286 -0.003013 -0.011826 0.95753 1.18641 19.78091 0.029188 0.018924 -0.023753 1.18775 6.96767 21.71161 0.011580 0.016705 -0.025159 4.56276 6.13671 19.78091 0.029188 0.018924 -0.023753 4.79298 2.01738 21.71161 0.011580 0.016705 -0.025159 1.97475 0.07801 20.36363 -0.016370 0.016529 -0.051310 2.07960 8.19065 21.36984 0.032013 -0.004240 0.016674 5.57998 5.02830 20.36363 -0.016370 0.016529 -0.051310 5.68484 3.24036 21.36984 0.032013 -0.004240 0.016674 0.88561 4.83213 20.53437 -0.013468 -0.005633 0.005793 1.12909 3.01126 22.47740 0.025118 0.049940 -0.003126 4.49084 -0.11816 20.53437 -0.013468 -0.005633 0.005793 4.73432 7.96155 22.47740 0.025118 0.049940 -0.003126 1.84153 6.00713 19.97783 -0.018012 0.002075 0.004816 1.70710 1.92392 21.52996 0.031349 0.005995 0.012227 5.44676 1.05684 19.97783 -0.018012 0.002075 0.004816 5.31234 6.87421 21.52996 0.031349 0.005995 0.012227 2.65604 5.48008 23.59941 0.000310 -0.004415 0.019963 2.40780 3.14529 18.86412 -0.009353 -0.008761 0.016864 6.26128 0.52978 23.59941 0.000310 -0.004415 0.019963 6.01303 8.09559 18.86412 -0.009353 -0.008761 0.016864 0.28745 -0.42541 23.76496 -0.031982 0.013111 -0.004616 0.39408 7.84728 18.94606 0.030168 0.037598 0.021072 3.89268 4.52488 23.76496 -0.031982 0.013111 -0.004616 3.99932 2.89698 18.94606 0.030168 0.037598 0.021072 ----------------------------------------------------------------------------------- total drift: -0.004094 0.004583 0.003076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5590972203 eV energy without entropy= -504.5433250315 energy(sigma->0) = -504.55121113 d Force = 0.2197760E-02[ 0.132E-02, 0.307E-02] d Energy = 0.2250637E-02-0.529E-04 d Force =-0.5371295E+01[-0.536E+01,-0.538E+01] d Ewald =-0.5371298E+01 0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002251 1 .order -0.002198 -0.003075 -0.001321 (g-gl).g = 0.892E-02 g.g = 0.913E-02 gl.gl = 0.150E-01 g(Force) = 0.913E-02 g(Stress)= 0.000E+00 ortho =-0.379E-03 gamma = 0.59468 trial = 0.34524 opt step = 0.54720 (harmonic = 0.60509) maximal distance =0.00517426 next E = -504.559494 (d E = -0.00265) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7648738E-05 (-0.3115730E-01) number of electron 319.9999991 magnetization augmentation part 24.2834958 magnetization free energy = -0.499348779383E+03 energy without entropy= -0.499333235131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6312692E-03 (-0.6607254E-03) number of electron 319.9999991 magnetization augmentation part 24.2801019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.499349410653E+03 energy without entropy= -0.499332949797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3330025E-03 (-0.3936636E-04) number of electron 319.9999991 magnetization augmentation part 24.2933157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.1055 0.2446 free energy = -0.499349743655E+03 energy without entropy= -0.499337138989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3954590E-03 (-0.2068069E-04) number of electron 319.9999991 magnetization augmentation part 24.2818034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.0123 0.9697 0.2043 free energy = -0.499349348196E+03 energy without entropy= -0.499333241437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1947301E-04 (-0.3002624E-04) number of electron 319.9999991 magnetization augmentation part 24.2835873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 2.1147 0.9723 0.2034 0.2451 free energy = -0.499349367669E+03 energy without entropy= -0.499333753356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2388678E-04 (-0.2586055E-04) number of electron 319.9999991 magnetization augmentation part 24.2833187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 2.2496 0.9374 0.9374 0.2015 0.2121 free energy = -0.499349343782E+03 energy without entropy= -0.499333646628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2199849E-06 (-0.8707675E-06) number of electron 319.9999991 magnetization augmentation part 24.2833187 magnetization free energy = -0.499349343562E+03 energy without entropy= -0.499333605969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5697 2 -41.5697 3 -44.5331 4 -44.5331 5 -99.8447 6 -96.0112 7 -99.8447 8 -96.0110 9 -79.6023 10 -75.7066 11 -79.6023 12 -75.7065 13 -79.8373 14 -75.3215 15 -79.8373 16 -75.3217 17 -79.1719 18 -76.1488 19 -79.1719 20 -76.1487 21 -79.5554 22 -75.9532 23 -79.5554 24 -75.9533 25 -78.3464 26 -77.0821 27 -78.3464 28 -77.0821 29 -78.6934 30 -76.5258 31 -78.6934 32 -76.5258 33 -77.4853 34 -77.3979 35 -77.4853 36 -77.3978 37 -80.5588 38 -80.6132 39 -80.5588 40 -80.6132 41 -80.4608 42 -80.8022 43 -80.4608 44 -80.8022 45 -81.7288 46 -79.8102 47 -81.7288 48 -79.8102 49 -42.2811 50 -39.6365 51 -42.2811 52 -39.6365 53 -42.0679 54 -40.1563 55 -42.0679 56 -40.1563 57 -42.4179 58 -39.7836 59 -42.4179 60 -39.7835 61 -42.4650 62 -39.7271 63 -42.4650 64 -39.7271 65 -41.1924 66 -39.6309 67 -41.1924 68 -39.6309 69 -40.2327 70 -41.1450 71 -40.2327 72 -41.1449 73 -43.3953 74 -44.1521 75 -43.3953 76 -44.1521 77 -43.7860 78 -43.8026 79 -43.7860 80 -43.8026 81 -43.5222 82 -44.9069 83 -43.5222 84 -44.9069 85 -43.3946 86 -43.7809 87 -43.3946 88 -43.7809 89 -45.5896 90 -43.2097 91 -45.5896 92 -43.2097 93 -45.4516 94 -43.0760 95 -45.4516 96 -43.0760 E-fermi : -1.8375 XC(G=0): -4.3216 alpha+bet : -3.1374 Fermi energy: -1.8374848620 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2758 2.00000 2 -28.2590 2.00000 3 -26.3977 2.00000 4 -26.3906 2.00000 5 -25.6014 2.00000 6 -25.5535 2.00000 7 -25.3823 2.00000 8 -25.3473 2.00000 9 -25.2041 2.00000 10 -25.0353 2.00000 11 -24.9264 2.00000 12 -24.9110 2.00000 13 -24.4710 2.00000 14 -24.4642 2.00000 15 -24.4294 2.00000 16 -24.4095 2.00000 17 -24.1229 2.00000 18 -24.1165 2.00000 19 -24.1036 2.00000 20 -24.0887 2.00000 21 -23.9322 2.00000 22 -23.8221 2.00000 23 -23.4374 2.00000 24 -23.4248 2.00000 25 -23.0979 2.00000 26 -23.0818 2.00000 27 -22.1941 2.00000 28 -22.1871 2.00000 29 -21.8402 2.00000 30 -21.8396 2.00000 31 -21.6077 2.00000 32 -21.5243 2.00000 33 -21.2159 2.00000 34 -21.1227 2.00000 35 -20.3438 2.00000 36 -20.3095 2.00000 37 -20.2766 2.00000 38 -20.2437 2.00000 39 -20.1141 2.00000 40 -20.0247 2.00000 41 -14.6244 2.00000 42 -14.3002 2.00000 43 -14.2811 2.00000 44 -14.1921 2.00000 45 -13.6325 2.00000 46 -13.4715 2.00000 47 -13.2506 2.00000 48 -13.1797 2.00000 49 -13.1320 2.00000 50 -12.8336 2.00000 51 -12.7666 2.00000 52 -12.6343 2.00000 53 -12.5423 2.00000 54 -12.5153 2.00000 55 -11.8765 2.00000 56 -11.6946 2.00000 57 -11.5630 2.00000 58 -11.4458 2.00000 59 -11.3716 2.00000 60 -11.3386 2.00000 61 -11.2760 2.00000 62 -11.2401 2.00000 63 -11.1559 2.00000 64 -10.9686 2.00000 65 -10.8339 2.00000 66 -10.8094 2.00000 67 -10.6047 2.00000 68 -10.5806 2.00000 69 -10.4540 2.00000 70 -10.3167 2.00000 71 -10.1987 2.00000 72 -10.0805 2.00000 73 -10.0210 2.00000 74 -9.9692 2.00000 75 -9.9247 2.00000 76 -9.8950 2.00000 77 -9.8912 2.00000 78 -9.7597 2.00000 79 -9.6344 2.00000 80 -9.5922 2.00000 81 -9.5687 2.00000 82 -9.4856 2.00000 83 -9.4276 2.00000 84 -9.3905 2.00000 85 -9.1543 2.00000 86 -8.6667 2.00000 87 -8.6542 2.00000 88 -8.5021 2.00000 89 -8.4922 2.00000 90 -8.3774 2.00000 91 -8.3354 2.00000 92 -8.2928 2.00000 93 -8.2274 2.00000 94 -8.1860 2.00000 95 -8.1520 2.00000 96 -8.1243 2.00000 97 -8.0241 2.00000 98 -7.9878 2.00000 99 -7.8750 2.00000 100 -7.8003 2.00000 101 -7.7742 2.00000 102 -7.7624 2.00000 103 -7.7078 2.00000 104 -7.7073 2.00000 105 -7.6371 2.00000 106 -7.6307 2.00000 107 -7.6140 2.00000 108 -7.5580 2.00000 109 -7.5456 2.00000 110 -7.5032 2.00000 111 -7.4860 2.00000 112 -7.4588 2.00000 113 -7.4573 2.00000 114 -7.2403 2.00000 115 -7.1010 2.00000 116 -6.9526 2.00000 117 -6.7952 2.00000 118 -6.7729 2.00000 119 -6.7072 2.00000 120 -6.6932 2.00000 121 -6.6300 2.00000 122 -6.5993 2.00000 123 -6.5132 2.00000 124 -6.4209 2.00000 125 -6.2876 2.00000 126 -6.0934 2.00000 127 -6.0307 2.00000 128 -5.9755 2.00000 129 -5.8912 2.00000 130 -5.8907 2.00000 131 -5.8575 2.00000 132 -5.7789 2.00000 133 -5.4929 2.00000 134 -5.4144 2.00000 135 -5.2221 2.00000 136 -5.2120 2.00000 137 -4.9983 2.00000 138 -4.9490 2.00000 139 -4.8793 2.00000 140 -4.7276 2.00000 141 -4.5781 2.00000 142 -4.4473 2.00000 143 -4.4058 2.00000 144 -4.3223 2.00000 145 -4.2298 2.00000 146 -4.1796 2.00000 147 -3.9410 2.00000 148 -3.9112 2.00000 149 -3.7744 2.00000 150 -3.7674 2.00000 151 -3.6729 2.00000 152 -3.6721 2.00000 153 -3.4495 2.00000 154 -3.3909 2.00000 155 -2.4769 2.00000 156 -2.3956 2.00000 157 -2.2086 2.00000 158 -2.1226 2.00000 159 -1.9138 1.96907 160 -1.8827 1.79939 161 -1.8325 0.88717 162 -0.6478 0.00000 163 -0.0693 0.00000 164 -0.0316 0.00000 165 0.6457 0.00000 166 0.9918 0.00000 167 1.4214 0.00000 168 1.5490 0.00000 169 1.7193 0.00000 170 1.7875 0.00000 171 2.0437 0.00000 172 2.1326 0.00000 173 2.4056 0.00000 174 2.4684 0.00000 175 2.6609 0.00000 176 2.6769 0.00000 177 2.7798 0.00000 178 2.8493 0.00000 179 2.9844 0.00000 180 3.0556 0.00000 181 3.0717 0.00000 182 3.1679 0.00000 183 3.1724 0.00000 184 3.3401 0.00000 185 3.3567 0.00000 186 3.4848 0.00000 187 3.5119 0.00000 188 3.6025 0.00000 189 3.6249 0.00000 190 3.7894 0.00000 191 3.8019 0.00000 192 4.0022 0.00000 193 4.0266 0.00000 194 4.1629 0.00000 195 4.2076 0.00000 196 4.2280 0.00000 197 4.2684 0.00000 198 4.3687 0.00000 199 4.4820 0.00000 200 4.5181 0.00000 201 4.6253 0.00000 202 4.7384 0.00000 203 4.9339 0.00000 204 4.9415 0.00000 205 4.9842 0.00000 206 5.0108 0.00000 207 5.0950 0.00000 208 5.1938 0.00000 209 5.3028 0.00000 210 5.3417 0.00000 211 5.3780 0.00000 212 5.4047 0.00000 213 5.4869 0.00000 214 5.5775 0.00000 215 5.5803 0.00000 216 5.6348 0.00000 217 5.6658 0.00000 218 5.7090 0.00000 219 5.7891 0.00000 220 5.8169 0.00000 221 5.8448 0.00000 222 5.9126 0.00000 223 5.9347 0.00000 224 6.0019 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2610 2.00000 3 -26.3958 2.00000 4 -26.3922 2.00000 5 -25.5902 2.00000 6 -25.5663 2.00000 7 -25.3753 2.00000 8 -25.3581 2.00000 9 -25.1644 2.00000 10 -25.0758 2.00000 11 -24.9369 2.00000 12 -24.9281 2.00000 13 -24.5207 2.00000 14 -24.5131 2.00000 15 -24.4238 2.00000 16 -24.4138 2.00000 17 -24.1625 2.00000 18 -24.1563 2.00000 19 -24.0138 2.00000 20 -23.9902 2.00000 21 -23.8900 2.00000 22 -23.8220 2.00000 23 -23.4375 2.00000 24 -23.4312 2.00000 25 -23.0927 2.00000 26 -23.0844 2.00000 27 -22.1900 2.00000 28 -22.1862 2.00000 29 -21.8660 2.00000 30 -21.8638 2.00000 31 -21.5659 2.00000 32 -21.5235 2.00000 33 -21.1891 2.00000 34 -21.1452 2.00000 35 -20.3276 2.00000 36 -20.3092 2.00000 37 -20.2847 2.00000 38 -20.2693 2.00000 39 -20.0844 2.00000 40 -20.0402 2.00000 41 -14.5982 2.00000 42 -14.4136 2.00000 43 -14.2926 2.00000 44 -14.2853 2.00000 45 -13.6246 2.00000 46 -13.5329 2.00000 47 -13.2448 2.00000 48 -13.1924 2.00000 49 -12.9796 2.00000 50 -12.9522 2.00000 51 -12.8603 2.00000 52 -12.7567 2.00000 53 -12.5212 2.00000 54 -12.3661 2.00000 55 -11.8278 2.00000 56 -11.7793 2.00000 57 -11.4833 2.00000 58 -11.4517 2.00000 59 -11.2813 2.00000 60 -11.2613 2.00000 61 -11.1676 2.00000 62 -11.1542 2.00000 63 -11.0569 2.00000 64 -10.9422 2.00000 65 -10.8198 2.00000 66 -10.7123 2.00000 67 -10.7024 2.00000 68 -10.5956 2.00000 69 -10.4843 2.00000 70 -10.3911 2.00000 71 -10.1433 2.00000 72 -10.0480 2.00000 73 -9.9839 2.00000 74 -9.9729 2.00000 75 -9.9560 2.00000 76 -9.8888 2.00000 77 -9.7933 2.00000 78 -9.7715 2.00000 79 -9.7135 2.00000 80 -9.6580 2.00000 81 -9.5331 2.00000 82 -9.4484 2.00000 83 -9.4399 2.00000 84 -9.3562 2.00000 85 -9.1153 2.00000 86 -8.8274 2.00000 87 -8.6205 2.00000 88 -8.5191 2.00000 89 -8.4911 2.00000 90 -8.3987 2.00000 91 -8.3487 2.00000 92 -8.3164 2.00000 93 -8.2140 2.00000 94 -8.1873 2.00000 95 -8.0921 2.00000 96 -8.0702 2.00000 97 -7.9790 2.00000 98 -7.9573 2.00000 99 -7.9312 2.00000 100 -7.8917 2.00000 101 -7.8373 2.00000 102 -7.8224 2.00000 103 -7.7612 2.00000 104 -7.7247 2.00000 105 -7.6969 2.00000 106 -7.6059 2.00000 107 -7.5976 2.00000 108 -7.5585 2.00000 109 -7.5269 2.00000 110 -7.5203 2.00000 111 -7.4622 2.00000 112 -7.4449 2.00000 113 -7.4166 2.00000 114 -7.3574 2.00000 115 -7.0155 2.00000 116 -6.9804 2.00000 117 -6.7927 2.00000 118 -6.7727 2.00000 119 -6.6873 2.00000 120 -6.6632 2.00000 121 -6.6531 2.00000 122 -6.6201 2.00000 123 -6.3961 2.00000 124 -6.3915 2.00000 125 -6.2422 2.00000 126 -6.1374 2.00000 127 -6.0980 2.00000 128 -6.0700 2.00000 129 -5.8998 2.00000 130 -5.8937 2.00000 131 -5.8699 2.00000 132 -5.8696 2.00000 133 -5.5196 2.00000 134 -5.4604 2.00000 135 -5.2140 2.00000 136 -5.1966 2.00000 137 -4.9960 2.00000 138 -4.9773 2.00000 139 -4.8686 2.00000 140 -4.7984 2.00000 141 -4.5358 2.00000 142 -4.4817 2.00000 143 -4.3477 2.00000 144 -4.3049 2.00000 145 -4.2405 2.00000 146 -4.2367 2.00000 147 -3.9300 2.00000 148 -3.9276 2.00000 149 -3.7642 2.00000 150 -3.7510 2.00000 151 -3.6909 2.00000 152 -3.6856 2.00000 153 -3.4252 2.00000 154 -3.3945 2.00000 155 -2.4486 2.00000 156 -2.4089 2.00000 157 -2.1835 2.00000 158 -2.1415 2.00000 159 -1.9122 1.96538 160 -1.8966 1.90571 161 -1.4877 0.00000 162 -0.7298 0.00000 163 -0.0838 0.00000 164 0.2423 0.00000 165 0.4146 0.00000 166 0.8320 0.00000 167 1.1163 0.00000 168 1.4765 0.00000 169 1.5584 0.00000 170 1.8857 0.00000 171 2.1359 0.00000 172 2.3064 0.00000 173 2.3883 0.00000 174 2.5433 0.00000 175 2.6226 0.00000 176 2.7194 0.00000 177 2.8453 0.00000 178 2.8622 0.00000 179 3.0881 0.00000 180 3.1206 0.00000 181 3.2240 0.00000 182 3.2681 0.00000 183 3.3087 0.00000 184 3.3727 0.00000 185 3.3741 0.00000 186 3.4031 0.00000 187 3.5239 0.00000 188 3.6739 0.00000 189 3.7834 0.00000 190 3.8148 0.00000 191 3.8194 0.00000 192 3.9092 0.00000 193 4.0320 0.00000 194 4.1103 0.00000 195 4.1576 0.00000 196 4.3235 0.00000 197 4.4688 0.00000 198 4.4850 0.00000 199 4.5046 0.00000 200 4.5825 0.00000 201 4.6429 0.00000 202 4.6970 0.00000 203 4.7926 0.00000 204 4.8071 0.00000 205 4.8277 0.00000 206 5.0020 0.00000 207 5.0558 0.00000 208 5.1446 0.00000 209 5.1743 0.00000 210 5.2474 0.00000 211 5.3929 0.00000 212 5.4197 0.00000 213 5.4598 0.00000 214 5.4991 0.00000 215 5.5593 0.00000 216 5.5880 0.00000 217 5.6644 0.00000 218 5.7616 0.00000 219 5.7959 0.00000 220 5.8001 0.00000 221 5.8981 0.00000 222 5.9302 0.00000 223 5.9769 0.00000 224 6.0734 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -26.3941 2.00000 4 -26.3941 2.00000 5 -25.5743 2.00000 6 -25.5743 2.00000 7 -25.3896 2.00000 8 -25.3896 2.00000 9 -25.0787 2.00000 10 -25.0787 2.00000 11 -24.9407 2.00000 12 -24.9407 2.00000 13 -24.4682 2.00000 14 -24.4682 2.00000 15 -24.4196 2.00000 16 -24.4195 2.00000 17 -24.1232 2.00000 18 -24.1232 2.00000 19 -24.0956 2.00000 20 -24.0956 2.00000 21 -23.8700 2.00000 22 -23.8700 2.00000 23 -23.4314 2.00000 24 -23.4314 2.00000 25 -23.0905 2.00000 26 -23.0905 2.00000 27 -22.1909 2.00000 28 -22.1909 2.00000 29 -21.8405 2.00000 30 -21.8405 2.00000 31 -21.5647 2.00000 32 -21.5647 2.00000 33 -21.1729 2.00000 34 -21.1729 2.00000 35 -20.3232 2.00000 36 -20.3232 2.00000 37 -20.2601 2.00000 38 -20.2601 2.00000 39 -20.0696 2.00000 40 -20.0695 2.00000 41 -14.4652 2.00000 42 -14.4652 2.00000 43 -14.2891 2.00000 44 -14.2891 2.00000 45 -13.3986 2.00000 46 -13.3986 2.00000 47 -13.2700 2.00000 48 -13.2700 2.00000 49 -13.0018 2.00000 50 -13.0018 2.00000 51 -12.7312 2.00000 52 -12.7312 2.00000 53 -12.5882 2.00000 54 -12.5882 2.00000 55 -11.6714 2.00000 56 -11.6714 2.00000 57 -11.5280 2.00000 58 -11.5280 2.00000 59 -11.3661 2.00000 60 -11.3661 2.00000 61 -11.2269 2.00000 62 -11.2269 2.00000 63 -11.0846 2.00000 64 -11.0846 2.00000 65 -10.7693 2.00000 66 -10.7693 2.00000 67 -10.6423 2.00000 68 -10.6423 2.00000 69 -10.5268 2.00000 70 -10.5268 2.00000 71 -10.0979 2.00000 72 -10.0979 2.00000 73 -10.0011 2.00000 74 -10.0011 2.00000 75 -9.8680 2.00000 76 -9.8680 2.00000 77 -9.6799 2.00000 78 -9.6799 2.00000 79 -9.6349 2.00000 80 -9.6349 2.00000 81 -9.5782 2.00000 82 -9.5782 2.00000 83 -9.4547 2.00000 84 -9.4547 2.00000 85 -8.9694 2.00000 86 -8.9694 2.00000 87 -8.5407 2.00000 88 -8.5407 2.00000 89 -8.4037 2.00000 90 -8.4037 2.00000 91 -8.3028 2.00000 92 -8.3028 2.00000 93 -8.2494 2.00000 94 -8.2494 2.00000 95 -8.0979 2.00000 96 -8.0979 2.00000 97 -7.9962 2.00000 98 -7.9962 2.00000 99 -7.8509 2.00000 100 -7.8509 2.00000 101 -7.7865 2.00000 102 -7.7865 2.00000 103 -7.6561 2.00000 104 -7.6561 2.00000 105 -7.6008 2.00000 106 -7.6008 2.00000 107 -7.5626 2.00000 108 -7.5626 2.00000 109 -7.5437 2.00000 110 -7.5437 2.00000 111 -7.5123 2.00000 112 -7.5123 2.00000 113 -7.3633 2.00000 114 -7.3633 2.00000 115 -7.0794 2.00000 116 -7.0794 2.00000 117 -6.8403 2.00000 118 -6.8403 2.00000 119 -6.6585 2.00000 120 -6.6585 2.00000 121 -6.6229 2.00000 122 -6.6228 2.00000 123 -6.4387 2.00000 124 -6.4387 2.00000 125 -6.1342 2.00000 126 -6.1342 2.00000 127 -6.0375 2.00000 128 -6.0375 2.00000 129 -5.8958 2.00000 130 -5.8958 2.00000 131 -5.8187 2.00000 132 -5.8187 2.00000 133 -5.4403 2.00000 134 -5.4403 2.00000 135 -5.2269 2.00000 136 -5.2268 2.00000 137 -4.9709 2.00000 138 -4.9709 2.00000 139 -4.7867 2.00000 140 -4.7867 2.00000 141 -4.5081 2.00000 142 -4.5081 2.00000 143 -4.3577 2.00000 144 -4.3576 2.00000 145 -4.2402 2.00000 146 -4.2402 2.00000 147 -3.9261 2.00000 148 -3.9261 2.00000 149 -3.7450 2.00000 150 -3.7450 2.00000 151 -3.7025 2.00000 152 -3.7025 2.00000 153 -3.4151 2.00000 154 -3.4151 2.00000 155 -2.4313 2.00000 156 -2.4313 2.00000 157 -2.1652 2.00000 158 -2.1652 2.00000 159 -1.9014 1.92915 160 -1.9013 1.92908 161 -1.4370 0.00000 162 -1.4370 0.00000 163 0.3226 0.00000 164 0.3226 0.00000 165 1.0197 0.00000 166 1.0197 0.00000 167 1.1434 0.00000 168 1.1434 0.00000 169 1.6140 0.00000 170 1.6140 0.00000 171 1.9226 0.00000 172 1.9226 0.00000 173 2.4130 0.00000 174 2.4130 0.00000 175 2.7716 0.00000 176 2.7716 0.00000 177 2.9043 0.00000 178 2.9043 0.00000 179 3.1378 0.00000 180 3.1378 0.00000 181 3.1736 0.00000 182 3.1736 0.00000 183 3.2693 0.00000 184 3.2693 0.00000 185 3.4038 0.00000 186 3.4038 0.00000 187 3.6141 0.00000 188 3.6141 0.00000 189 3.7138 0.00000 190 3.7138 0.00000 191 3.9498 0.00000 192 3.9498 0.00000 193 4.2308 0.00000 194 4.2308 0.00000 195 4.2507 0.00000 196 4.2507 0.00000 197 4.3557 0.00000 198 4.3557 0.00000 199 4.4492 0.00000 200 4.4492 0.00000 201 4.6947 0.00000 202 4.6948 0.00000 203 4.7953 0.00000 204 4.7953 0.00000 205 4.9309 0.00000 206 4.9309 0.00000 207 5.0286 0.00000 208 5.0287 0.00000 209 5.0889 0.00000 210 5.0889 0.00000 211 5.2944 0.00000 212 5.2945 0.00000 213 5.4511 0.00000 214 5.4511 0.00000 215 5.6249 0.00000 216 5.6249 0.00000 217 5.6908 0.00000 218 5.6908 0.00000 219 5.7004 0.00000 220 5.7004 0.00000 221 5.8415 0.00000 222 5.8415 0.00000 223 5.8979 0.00000 224 5.8979 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2661 2.00000 2 -28.2643 2.00000 3 -26.3944 2.00000 4 -26.3936 2.00000 5 -25.5859 2.00000 6 -25.5566 2.00000 7 -25.3973 2.00000 8 -25.3929 2.00000 9 -25.0780 2.00000 10 -25.0665 2.00000 11 -24.9819 2.00000 12 -24.9285 2.00000 13 -24.5281 2.00000 14 -24.5191 2.00000 15 -24.4191 2.00000 16 -24.4184 2.00000 17 -24.1631 2.00000 18 -24.1560 2.00000 19 -24.0214 2.00000 20 -23.9733 2.00000 21 -23.8880 2.00000 22 -23.8269 2.00000 23 -23.4348 2.00000 24 -23.4337 2.00000 25 -23.0957 2.00000 26 -23.0817 2.00000 27 -22.1890 2.00000 28 -22.1875 2.00000 29 -21.8730 2.00000 30 -21.8605 2.00000 31 -21.5579 2.00000 32 -21.5216 2.00000 33 -21.2005 2.00000 34 -21.1398 2.00000 35 -20.3294 2.00000 36 -20.3100 2.00000 37 -20.2795 2.00000 38 -20.2729 2.00000 39 -20.0839 2.00000 40 -20.0395 2.00000 41 -14.5552 2.00000 42 -14.4906 2.00000 43 -14.2955 2.00000 44 -14.2837 2.00000 45 -13.5707 2.00000 46 -13.3576 2.00000 47 -13.2778 2.00000 48 -13.2580 2.00000 49 -13.0626 2.00000 50 -13.0076 2.00000 51 -12.8362 2.00000 52 -12.7779 2.00000 53 -12.5441 2.00000 54 -12.4037 2.00000 55 -11.7028 2.00000 56 -11.6313 2.00000 57 -11.5179 2.00000 58 -11.5170 2.00000 59 -11.3658 2.00000 60 -11.2257 2.00000 61 -11.2213 2.00000 62 -11.1239 2.00000 63 -10.9932 2.00000 64 -10.9838 2.00000 65 -10.8166 2.00000 66 -10.7345 2.00000 67 -10.7198 2.00000 68 -10.5952 2.00000 69 -10.5073 2.00000 70 -10.4345 2.00000 71 -10.0788 2.00000 72 -10.0212 2.00000 73 -9.9931 2.00000 74 -9.9639 2.00000 75 -9.9340 2.00000 76 -9.9019 2.00000 77 -9.7938 2.00000 78 -9.7121 2.00000 79 -9.7074 2.00000 80 -9.5904 2.00000 81 -9.5893 2.00000 82 -9.5073 2.00000 83 -9.4411 2.00000 84 -9.3548 2.00000 85 -9.0430 2.00000 86 -9.0277 2.00000 87 -8.6362 2.00000 88 -8.5032 2.00000 89 -8.4421 2.00000 90 -8.4101 2.00000 91 -8.3952 2.00000 92 -8.3131 2.00000 93 -8.1834 2.00000 94 -8.1504 2.00000 95 -8.1351 2.00000 96 -8.0554 2.00000 97 -8.0054 2.00000 98 -7.9720 2.00000 99 -7.9281 2.00000 100 -7.8965 2.00000 101 -7.8153 2.00000 102 -7.7557 2.00000 103 -7.7056 2.00000 104 -7.6739 2.00000 105 -7.6317 2.00000 106 -7.6303 2.00000 107 -7.5705 2.00000 108 -7.5658 2.00000 109 -7.5199 2.00000 110 -7.5194 2.00000 111 -7.4669 2.00000 112 -7.4470 2.00000 113 -7.4116 2.00000 114 -7.3719 2.00000 115 -7.1250 2.00000 116 -7.0624 2.00000 117 -6.8695 2.00000 118 -6.7881 2.00000 119 -6.6641 2.00000 120 -6.6468 2.00000 121 -6.6288 2.00000 122 -6.5633 2.00000 123 -6.4549 2.00000 124 -6.2922 2.00000 125 -6.2107 2.00000 126 -6.1621 2.00000 127 -6.1378 2.00000 128 -6.0879 2.00000 129 -5.9143 2.00000 130 -5.8928 2.00000 131 -5.8659 2.00000 132 -5.8624 2.00000 133 -5.5421 2.00000 134 -5.4170 2.00000 135 -5.2007 2.00000 136 -5.1948 2.00000 137 -4.9819 2.00000 138 -4.9803 2.00000 139 -4.8404 2.00000 140 -4.8390 2.00000 141 -4.5283 2.00000 142 -4.4868 2.00000 143 -4.3669 2.00000 144 -4.3079 2.00000 145 -4.2425 2.00000 146 -4.2189 2.00000 147 -3.9380 2.00000 148 -3.9150 2.00000 149 -3.7836 2.00000 150 -3.7365 2.00000 151 -3.7166 2.00000 152 -3.6782 2.00000 153 -3.4129 2.00000 154 -3.3960 2.00000 155 -2.4643 2.00000 156 -2.4040 2.00000 157 -2.1834 2.00000 158 -2.1333 2.00000 159 -1.9036 1.93837 160 -1.9024 1.93361 161 -1.1778 0.00000 162 -1.1282 0.00000 163 -0.1615 0.00000 164 0.0047 0.00000 165 0.7734 0.00000 166 0.9615 0.00000 167 1.2699 0.00000 168 1.5861 0.00000 169 1.7617 0.00000 170 1.8330 0.00000 171 1.9890 0.00000 172 2.0375 0.00000 173 2.4819 0.00000 174 2.5326 0.00000 175 2.5841 0.00000 176 2.7453 0.00000 177 2.7985 0.00000 178 2.8576 0.00000 179 2.9924 0.00000 180 3.0490 0.00000 181 3.2048 0.00000 182 3.2410 0.00000 183 3.3021 0.00000 184 3.3494 0.00000 185 3.3845 0.00000 186 3.4032 0.00000 187 3.5506 0.00000 188 3.6115 0.00000 189 3.6603 0.00000 190 3.7443 0.00000 191 3.8562 0.00000 192 3.8856 0.00000 193 4.0322 0.00000 194 4.1792 0.00000 195 4.2861 0.00000 196 4.3304 0.00000 197 4.3976 0.00000 198 4.4833 0.00000 199 4.5050 0.00000 200 4.5255 0.00000 201 4.7044 0.00000 202 4.8017 0.00000 203 4.8130 0.00000 204 4.9046 0.00000 205 4.9498 0.00000 206 5.0084 0.00000 207 5.0484 0.00000 208 5.0894 0.00000 209 5.2353 0.00000 210 5.2686 0.00000 211 5.3595 0.00000 212 5.3804 0.00000 213 5.4551 0.00000 214 5.4997 0.00000 215 5.5321 0.00000 216 5.5858 0.00000 217 5.6698 0.00000 218 5.6755 0.00000 219 5.7307 0.00000 220 5.7850 0.00000 221 5.7954 0.00000 222 5.8892 0.00000 223 5.9199 0.00000 224 5.9641 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.001 0.011 -0.008 -0.003 0.023 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.023 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.004 -0.041 0.025 -0.001 0.005 -0.004 0.008 0.010 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.004 0.004 -0.010 -0.001 -0.001 -0.002 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.025 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.002 -0.001 -0.009 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289246 Edisp (eV): -5.21023 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78590.55948 78749.95788-85261.37866 -307.56717 559.34651 108.56389 Hartree 83397.12856 83651.73166-77689.30328 -119.43232 257.61566 85.02244 E(xc) -1469.86586 -1470.34182 -1472.67291 -1.04042 1.59440 0.17290 Local ************************158613.64904 379.96898 -740.69923 -194.43373 n-local -844.25550 -838.32363 -852.34482 -2.24200 2.27226 0.83416 augment 206.36619 211.34565 218.19354 2.99390 -5.08098 0.16950 Kinetic 6057.52404 6115.59115 6233.32400 46.98775 -75.00605 0.18134 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69486 -6.74423 -5.79512 0.04682 0.15759 -0.04050 ------------------------------------------------------------------------------------- Total 2.57788 -3.23080 -3.58956 -0.28445 0.20016 0.46998 in kB 2.22523 -2.78883 -3.09852 -0.24554 0.17278 0.40569 external pressure = -1.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.394E+01 -.108E+01 0.148E+03 -.305E+01 0.123E+01 -.150E+03 -.880E+00 -.190E+00 0.139E+01 0.149E-03 -.713E-04 -.219E-02 0.394E+01 -.108E+01 0.148E+03 -.305E+01 0.123E+01 -.150E+03 -.880E+00 -.190E+00 0.139E+01 0.161E-03 -.121E-03 -.219E-02 0.338E+01 -.981E+00 -.280E+03 -.363E+01 0.548E+00 0.279E+03 0.214E+00 0.430E+00 0.126E+01 0.161E-03 -.146E-03 -.129E-02 0.338E+01 -.981E+00 -.280E+03 -.363E+01 0.548E+00 0.279E+03 0.214E+00 0.430E+00 0.126E+01 0.162E-03 -.148E-03 -.129E-02 -.499E+01 -.136E+02 -.288E+03 0.417E+01 0.151E+02 0.282E+03 0.810E+00 -.143E+01 0.543E+01 -.219E-03 -.844E-03 -.257E-02 0.544E+01 0.797E+01 0.992E+03 -.694E+01 -.103E+02 -.999E+03 0.154E+01 0.227E+01 0.625E+01 0.340E-03 0.545E-03 -.697E-02 -.499E+01 -.136E+02 -.288E+03 0.417E+01 0.151E+02 0.282E+03 0.810E+00 -.143E+01 0.543E+01 -.222E-03 -.859E-03 -.259E-02 0.544E+01 0.797E+01 0.992E+03 -.694E+01 -.103E+02 -.999E+03 0.154E+01 0.227E+01 0.625E+01 0.235E-03 0.654E-03 -.626E-02 -.187E+03 0.109E+03 -.203E+03 0.223E+03 -.130E+03 0.195E+03 -.357E+02 0.214E+02 0.825E+01 0.227E-02 -.845E-03 -.418E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.299E+02 0.143E+02 0.145E-02 -.264E-02 -.279E-02 -.187E+03 0.109E+03 -.203E+03 0.223E+03 -.130E+03 0.195E+03 -.357E+02 0.214E+02 0.825E+01 0.227E-02 -.843E-03 -.416E-02 0.208E+03 -.166E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.299E+02 0.143E+02 0.191E-02 -.357E-02 -.278E-02 -.340E+02 -.103E+03 -.823E+03 0.377E+02 0.116E+03 0.855E+03 -.371E+01 -.132E+02 -.317E+02 -.313E-03 0.164E-02 -.424E-02 -.195E+01 0.219E+03 0.127E+04 0.227E+01 -.258E+03 -.131E+04 -.340E+00 0.388E+02 0.373E+02 0.504E-03 0.976E-03 0.807E-04 -.340E+02 -.103E+03 -.823E+03 0.377E+02 0.116E+03 0.855E+03 -.371E+01 -.132E+02 -.317E+02 -.313E-03 0.163E-02 -.425E-02 -.195E+01 0.219E+03 0.127E+04 0.227E+01 -.258E+03 -.131E+04 -.340E+00 0.388E+02 0.373E+02 0.403E-03 0.819E-03 -.527E-04 0.560E+01 -.186E+03 0.851E+02 -.750E+01 0.221E+03 -.120E+03 0.194E+01 -.360E+02 0.349E+02 0.687E-03 0.188E-02 -.690E-02 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.597E+01 0.139E+02 -.299E+02 0.861E-03 0.186E-02 -.548E-02 0.560E+01 -.186E+03 0.851E+02 -.750E+01 0.221E+03 -.120E+03 0.194E+01 -.360E+02 0.349E+02 0.682E-03 0.183E-02 -.690E-02 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.126E+03 -.471E+03 0.597E+01 0.139E+02 -.299E+02 0.696E-03 0.154E-02 -.515E-02 0.177E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.328E+02 0.270E+02 0.459E+01 0.714E-03 0.223E-02 -.449E-02 -.247E+03 -.917E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.652E+01 -.426E-02 -.180E-02 -.460E-02 0.177E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.328E+02 0.270E+02 0.459E+01 0.711E-03 0.223E-02 -.452E-02 -.247E+03 -.917E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.652E+01 -.338E-02 -.121E-02 -.442E-02 -.215E+02 -.229E+02 0.232E+03 0.127E+02 0.239E+02 -.271E+03 0.878E+01 -.102E+01 0.387E+02 -.315E-02 0.163E-02 -.342E-02 0.246E+02 0.380E+02 0.577E+03 -.180E+02 -.481E+02 -.550E+03 -.654E+01 0.102E+02 -.269E+02 0.130E-02 -.322E-02 -.889E-02 -.215E+02 -.229E+02 0.232E+03 0.127E+02 0.239E+02 -.271E+03 0.878E+01 -.102E+01 0.387E+02 -.314E-02 0.155E-02 -.338E-02 0.246E+02 0.380E+02 0.577E+03 -.180E+02 -.481E+02 -.550E+03 -.654E+01 0.102E+02 -.269E+02 0.144E-02 -.359E-02 -.897E-02 -.313E+02 0.322E+02 0.631E+02 0.692E+02 -.473E+02 -.482E+02 -.378E+02 0.150E+02 -.149E+02 -.507E-02 0.181E-02 -.669E-02 0.521E+02 -.597E+02 0.785E+03 -.782E+02 0.711E+02 -.778E+03 0.261E+02 -.114E+02 -.706E+01 -.843E-03 -.276E-02 -.372E-02 -.313E+02 0.322E+02 0.631E+02 0.692E+02 -.473E+02 -.482E+02 -.378E+02 0.150E+02 -.149E+02 -.502E-02 0.187E-02 -.671E-02 0.521E+02 -.597E+02 0.785E+03 -.782E+02 0.711E+02 -.778E+03 0.261E+02 -.114E+02 -.706E+01 -.760E-03 -.239E-02 -.378E-02 0.475E+02 -.227E+02 0.194E+03 -.683E+02 0.390E+02 -.167E+03 0.208E+02 -.163E+02 -.274E+02 0.323E-02 -.251E-02 -.458E-02 -.506E+02 -.699E+01 0.499E+03 0.355E+02 -.835E+01 -.475E+03 0.151E+02 0.154E+02 -.244E+02 -.142E-02 0.254E-03 -.674E-02 0.475E+02 -.227E+02 0.194E+03 -.683E+02 0.390E+02 -.167E+03 0.208E+02 -.163E+02 -.274E+02 0.333E-02 -.263E-02 -.464E-02 -.506E+02 -.699E+01 0.499E+03 0.355E+02 -.835E+01 -.475E+03 0.151E+02 0.154E+02 -.244E+02 -.129E-02 0.264E-03 -.663E-02 0.538E+01 -.317E+01 -.748E+03 -.220E+02 0.456E+01 0.775E+03 0.167E+02 -.139E+01 -.272E+02 0.230E-02 0.476E-03 -.703E-02 0.104E+02 0.484E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.186E-02 0.163E-02 -.192E-02 0.538E+01 -.317E+01 -.748E+03 -.220E+02 0.456E+01 0.775E+03 0.167E+02 -.139E+01 -.272E+02 0.230E-02 0.467E-03 -.702E-02 0.104E+02 0.484E+01 -.108E+04 -.265E+02 0.156E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.186E-02 0.163E-02 -.192E-02 0.885E+01 0.306E+01 -.809E+03 0.539E+01 -.903E+00 0.836E+03 -.143E+02 -.217E+01 -.279E+02 0.176E-02 0.196E-02 -.515E-02 -.308E+02 0.118E+02 -.105E+04 0.671E+02 -.259E+01 0.106E+04 -.363E+02 -.927E+01 -.528E+01 0.195E-02 -.448E-03 -.442E-02 0.885E+01 0.306E+01 -.809E+03 0.539E+01 -.903E+00 0.836E+03 -.143E+02 -.217E+01 -.279E+02 0.177E-02 0.196E-02 -.516E-02 -.308E+02 0.118E+02 -.105E+04 0.671E+02 -.259E+01 0.106E+04 -.363E+02 -.927E+01 -.528E+01 0.195E-02 -.448E-03 -.441E-02 -.112E+02 -.414E+02 -.109E+04 0.245E+02 0.517E+02 0.105E+04 -.133E+02 -.104E+02 0.379E+02 0.107E-02 -.394E-02 -.221E-02 0.563E+01 -.743E+00 -.432E+03 -.508E+01 0.986E+01 0.459E+03 -.499E+00 -.916E+01 -.274E+02 0.177E-04 0.343E-03 -.495E-02 -.112E+02 -.414E+02 -.109E+04 0.245E+02 0.517E+02 0.105E+04 -.133E+02 -.104E+02 0.379E+02 0.107E-02 -.394E-02 -.221E-02 0.563E+01 -.743E+00 -.432E+03 -.508E+01 0.986E+01 0.459E+03 -.499E+00 -.916E+01 -.274E+02 0.139E-04 0.355E-03 -.493E-02 0.115E+02 -.456E+02 -.284E+02 -.138E+02 0.511E+02 0.341E+02 0.225E+01 -.555E+01 -.568E+01 0.135E-04 0.850E-04 -.588E-03 0.248E+01 0.182E+02 0.173E+03 -.557E+00 -.214E+02 -.178E+03 -.192E+01 0.314E+01 0.503E+01 0.279E-03 -.264E-03 -.125E-02 0.115E+02 -.456E+02 -.284E+02 -.138E+02 0.511E+02 0.341E+02 0.225E+01 -.555E+01 -.568E+01 0.140E-04 0.808E-04 -.581E-03 0.248E+01 0.182E+02 0.173E+03 -.557E+00 -.214E+02 -.178E+03 -.192E+01 0.314E+01 0.503E+01 0.317E-03 -.334E-03 -.126E-02 -.456E+02 0.333E+02 -.155E+01 0.511E+02 -.383E+02 0.492E+01 -.550E+01 0.502E+01 -.335E+01 0.754E-04 -.368E-04 -.558E-03 0.368E+02 -.210E+02 0.126E+03 -.417E+02 0.258E+02 -.128E+03 0.480E+01 -.486E+01 0.182E+01 -.165E-03 0.190E-03 -.129E-02 -.456E+02 0.333E+02 -.155E+01 0.511E+02 -.383E+02 0.492E+01 -.550E+01 0.502E+01 -.335E+01 0.749E-04 -.505E-04 -.555E-03 0.368E+02 -.210E+02 0.126E+03 -.417E+02 0.258E+02 -.128E+03 0.480E+01 -.486E+01 0.182E+01 -.172E-03 0.155E-03 -.127E-02 0.563E+02 0.416E+02 0.581E+02 -.624E+02 -.460E+02 -.617E+02 0.606E+01 0.448E+01 0.353E+01 -.282E-03 0.660E-04 -.871E-03 -.376E+02 -.219E+02 0.117E+03 0.441E+02 0.254E+02 -.117E+03 -.639E+01 -.353E+01 -.644E+00 0.600E-04 -.164E-04 -.101E-02 0.563E+02 0.416E+02 0.581E+02 -.624E+02 -.460E+02 -.617E+02 0.606E+01 0.448E+01 0.353E+01 -.278E-03 0.802E-04 -.876E-03 -.376E+02 -.219E+02 0.117E+03 0.441E+02 0.254E+02 -.117E+03 -.639E+01 -.353E+01 -.644E+00 0.638E-04 0.183E-04 -.104E-02 0.312E+02 -.638E+02 0.429E+01 -.342E+02 0.715E+02 -.332E+01 0.292E+01 -.770E+01 -.959E+00 -.209E-03 0.244E-03 -.786E-03 -.125E+02 0.274E+02 0.191E+03 0.134E+02 -.334E+02 -.196E+03 -.909E+00 0.600E+01 0.441E+01 -.137E-03 -.438E-03 -.791E-03 0.312E+02 -.638E+02 0.429E+01 -.342E+02 0.715E+02 -.332E+01 0.292E+01 -.770E+01 -.959E+00 -.207E-03 0.253E-03 -.795E-03 -.125E+02 0.274E+02 0.191E+03 0.134E+02 -.334E+02 -.196E+03 -.909E+00 0.600E+01 0.441E+01 -.103E-03 -.362E-03 -.797E-03 -.673E+02 -.492E+01 0.608E+02 0.751E+02 0.456E+01 -.626E+02 -.768E+01 0.372E+00 0.182E+01 -.221E-03 -.132E-03 -.930E-03 -.241E+01 -.287E+01 0.157E+03 -.420E+00 0.339E+01 -.162E+03 0.285E+01 -.499E+00 0.455E+01 -.439E-03 0.879E-04 -.137E-02 -.673E+02 -.492E+01 0.608E+02 0.751E+02 0.456E+01 -.626E+02 -.768E+01 0.372E+00 0.182E+01 -.239E-03 -.146E-03 -.939E-03 -.241E+01 -.287E+01 0.157E+03 -.420E+00 0.339E+01 -.162E+03 0.285E+01 -.499E+00 0.455E+01 -.387E-03 0.103E-03 -.133E-02 0.301E+02 0.350E+02 0.842E+02 -.326E+02 -.396E+02 -.883E+02 0.245E+01 0.455E+01 0.411E+01 0.197E-03 -.632E-04 -.109E-02 -.608E+02 -.392E+02 0.106E+03 0.675E+02 0.435E+02 -.107E+03 -.676E+01 -.425E+01 0.117E+01 0.106E-03 0.784E-04 -.111E-02 0.301E+02 0.350E+02 0.842E+02 -.326E+02 -.396E+02 -.883E+02 0.245E+01 0.455E+01 0.411E+01 0.213E-03 -.534E-04 -.111E-02 -.608E+02 -.392E+02 0.106E+03 0.675E+02 0.435E+02 -.107E+03 -.676E+01 -.425E+01 0.117E+01 0.999E-04 0.867E-04 -.110E-02 0.524E+01 -.170E+02 -.440E+02 -.656E+01 0.210E+02 0.386E+02 0.136E+01 -.395E+01 0.541E+01 0.164E-03 -.454E-04 -.599E-03 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.821E+00 0.762E+01 0.160E+01 0.621E-04 0.171E-03 -.605E-03 0.524E+01 -.170E+02 -.440E+02 -.656E+01 0.210E+02 0.386E+02 0.136E+01 -.395E+01 0.541E+01 0.164E-03 -.474E-04 -.597E-03 0.160E+02 0.685E+02 -.158E+03 -.168E+02 -.761E+02 0.156E+03 0.821E+00 0.762E+01 0.160E+01 0.621E-04 0.172E-03 -.606E-03 -.491E+02 0.139E+02 -.992E+02 0.551E+02 -.177E+02 0.976E+02 -.600E+01 0.380E+01 0.155E+01 0.184E-04 0.556E-04 -.682E-03 -.483E+02 -.137E+02 -.137E+03 0.541E+02 0.157E+02 0.133E+03 -.574E+01 -.197E+01 0.391E+01 -.164E-03 -.284E-04 -.424E-03 -.491E+02 0.139E+02 -.992E+02 0.551E+02 -.177E+02 0.976E+02 -.600E+01 0.380E+01 0.155E+01 0.184E-04 0.535E-04 -.682E-03 -.483E+02 -.137E+02 -.137E+03 0.541E+02 0.157E+02 0.133E+03 -.574E+01 -.197E+01 0.391E+01 -.164E-03 -.289E-04 -.425E-03 0.427E+02 0.199E+02 -.110E+03 -.483E+02 -.239E+02 0.109E+03 0.558E+01 0.399E+01 0.158E+01 -.141E-03 -.172E-04 -.709E-03 0.704E+02 -.249E+02 -.217E+03 -.776E+02 0.274E+02 0.220E+03 0.716E+01 -.250E+01 -.352E+01 -.128E-03 -.575E-04 -.520E-03 0.427E+02 0.199E+02 -.110E+03 -.483E+02 -.239E+02 0.109E+03 0.558E+01 0.399E+01 0.158E+01 -.141E-03 -.152E-04 -.709E-03 0.704E+02 -.249E+02 -.217E+03 -.776E+02 0.274E+02 0.220E+03 0.716E+01 -.250E+01 -.352E+01 -.127E-03 -.574E-04 -.520E-03 -.338E+01 -.185E+02 -.529E+02 0.446E+01 0.226E+02 0.475E+02 -.112E+01 -.413E+01 0.538E+01 0.502E-04 -.173E-04 -.385E-03 0.639E+01 0.473E+02 -.129E+03 -.810E+01 -.532E+02 0.125E+03 0.173E+01 0.582E+01 0.392E+01 0.930E-04 -.510E-04 -.825E-03 -.338E+01 -.185E+02 -.529E+02 0.446E+01 0.226E+02 0.475E+02 -.112E+01 -.413E+01 0.538E+01 0.503E-04 -.152E-04 -.387E-03 0.639E+01 0.473E+02 -.129E+03 -.810E+01 -.532E+02 0.125E+03 0.173E+01 0.582E+01 0.392E+01 0.929E-04 -.515E-04 -.824E-03 0.669E+02 -.367E+02 -.223E+03 -.735E+02 0.402E+02 0.227E+03 0.659E+01 -.349E+01 -.385E+01 -.320E-03 0.720E-04 -.216E-04 0.387E+02 0.245E+01 -.347E+01 -.452E+02 -.308E+01 -.117E+01 0.653E+01 0.598E+00 0.463E+01 0.179E-04 -.142E-03 -.499E-03 0.669E+02 -.367E+02 -.223E+03 -.735E+02 0.402E+02 0.227E+03 0.659E+01 -.349E+01 -.385E+01 -.320E-03 0.723E-04 -.217E-04 0.387E+02 0.245E+01 -.347E+01 -.452E+02 -.308E+01 -.117E+01 0.653E+01 0.598E+00 0.463E+01 0.174E-04 -.140E-03 -.496E-03 -.427E+02 0.446E+02 -.238E+03 0.469E+02 -.495E+02 0.243E+03 -.424E+01 0.495E+01 -.522E+01 0.236E-03 -.208E-03 -.176E-03 -.323E+02 0.212E+02 -.114E+02 0.385E+02 -.237E+02 0.764E+01 -.624E+01 0.254E+01 0.380E+01 -.613E-04 0.135E-04 -.537E-03 -.427E+02 0.446E+02 -.238E+03 0.469E+02 -.495E+02 0.243E+03 -.424E+01 0.495E+01 -.522E+01 0.236E-03 -.208E-03 -.177E-03 -.323E+02 0.212E+02 -.114E+02 0.385E+02 -.237E+02 0.764E+01 -.624E+01 0.254E+01 0.380E+01 -.608E-04 0.116E-04 -.541E-03 ----------------------------------------------------------------------------------------------- 0.159E+02 0.510E+02 0.909E+02 -.142E-13 0.636E-12 0.142E-11 -.159E+02 -.510E+02 -.906E+02 0.105E-01 -.583E-02 -.245E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11907 -0.10401 15.11223 0.027296 -0.031850 0.013361 3.48617 4.84628 15.11223 0.027296 -0.031850 0.013361 6.88690 9.10076 21.20340 -0.031877 -0.017488 -0.016960 3.28167 4.15047 21.20340 -0.031877 -0.017488 -0.016960 3.13504 8.12998 18.87044 -0.003736 0.081917 -0.042882 3.86156 1.64703 12.58272 0.033753 -0.016259 0.015414 6.74027 3.17969 18.87044 -0.003736 0.081917 -0.042882 0.25633 6.59732 12.58272 0.033753 -0.016259 0.015414 0.77730 2.37498 18.70941 0.000301 0.006147 0.024342 6.42127 7.62260 12.38527 -0.036713 -0.002733 -0.005006 4.38254 7.32527 18.70941 0.000301 0.006147 0.024342 2.81604 2.67230 12.38527 -0.036713 -0.002733 -0.005006 3.19641 8.79231 20.27497 0.020204 -0.033970 -0.025377 3.86751 0.58878 11.60325 -0.027828 0.006092 0.025873 6.80165 3.84202 20.27497 0.020204 -0.033970 -0.025377 0.26228 5.53907 11.60325 -0.027828 0.006092 0.025873 3.02233 9.16758 17.87020 0.045963 -0.031759 0.051404 3.62396 1.01777 14.00480 0.002254 -0.002289 -0.002635 6.62756 4.21728 17.87020 0.045963 -0.031759 0.051404 0.01872 5.96807 14.00480 0.002254 -0.002289 -0.002635 1.97545 7.19465 18.89359 -0.020064 -0.010276 -0.005598 5.20656 2.33586 12.69336 0.026835 0.010827 0.006051 5.58069 2.24435 18.89359 -0.020064 -0.010276 -0.005598 1.60132 7.28616 12.69336 0.026835 0.010827 0.006051 1.30655 0.78077 16.38061 0.024222 -0.007836 0.019642 5.37543 8.91281 14.32910 0.005638 0.018503 0.019224 4.91179 5.73107 16.38061 0.024222 -0.007836 0.019642 1.77019 3.96251 14.32910 0.005638 0.018503 0.019224 2.11202 4.95916 16.86275 0.018065 0.001854 0.014090 4.84860 4.77020 13.68253 -0.004773 0.032758 0.022764 5.71725 0.00887 16.86275 0.018065 0.001854 0.014090 1.24336 9.72050 13.68253 -0.004773 0.032758 0.022764 0.55476 7.82619 15.81155 -0.069266 -0.002237 0.018413 6.62391 1.92871 14.74180 -0.005990 0.008113 -0.022786 4.15999 2.87589 15.81155 -0.069266 -0.002237 0.018413 3.01867 6.87901 14.74180 -0.005990 0.008113 -0.022786 1.15142 0.60334 20.58838 0.031545 -0.013571 0.019327 1.28502 7.92936 21.92693 -0.029040 -0.021942 -0.001663 4.75665 5.55364 20.58838 0.031545 -0.013571 0.019327 4.89025 2.97907 21.92693 -0.029040 -0.021942 -0.001663 1.68393 5.40080 20.77517 -0.035017 -0.015298 0.031959 1.96763 2.72699 22.07574 -0.010243 -0.044549 -0.011144 5.28917 0.45051 20.77517 -0.035017 -0.015298 0.031959 5.57287 7.67728 22.07574 -0.010243 -0.044549 -0.011144 3.41877 5.09530 23.13333 0.028764 -0.038840 0.008180 3.20402 3.22351 19.43761 0.053480 -0.023119 -0.003931 7.02400 0.14500 23.13333 0.028764 -0.038840 0.008180 6.80925 8.17381 19.43761 0.053480 -0.023119 -0.003931 1.04892 1.42353 17.06821 -0.019487 -0.032939 -0.009269 5.69796 8.40123 13.49488 0.011281 -0.017102 -0.033330 4.65415 6.37382 17.06821 -0.019487 -0.032939 -0.009269 2.09273 3.45093 13.49488 0.011281 -0.017102 -0.033330 1.96073 0.18827 16.80520 -0.033136 0.019251 -0.004856 4.69845 9.60964 14.05721 0.012561 -0.007291 -0.010219 5.56597 5.13857 16.80520 -0.033136 0.019251 -0.004856 1.09321 4.65934 14.05721 0.012561 -0.007291 -0.010219 1.38514 4.45288 16.44927 -0.034664 -0.017151 -0.021918 5.72724 5.23854 13.76695 -0.009812 -0.003174 0.029323 4.99038 9.40318 16.44927 -0.034664 -0.017151 -0.021918 2.12200 0.28824 13.76695 -0.009812 -0.003174 0.029323 1.74885 5.86100 16.96524 -0.024930 0.018264 -0.030671 4.98469 3.96697 13.10796 -0.000990 -0.017325 -0.009707 5.35408 0.91071 16.96524 -0.024930 0.018264 -0.030671 1.37946 8.91727 13.10796 -0.000990 -0.017325 -0.009707 1.51353 7.77675 15.57924 0.050552 0.026781 -0.031313 6.06744 2.04194 13.85588 0.008446 0.010925 -0.004248 5.11876 2.82645 15.57924 0.050552 0.026781 -0.031313 2.46220 6.99224 13.85588 0.008446 0.010925 -0.004248 0.19678 7.12245 15.16012 -0.039539 -0.027611 0.017707 0.23472 2.44801 14.58967 -0.015499 -0.004086 -0.010567 3.80202 2.17215 15.16012 -0.039539 -0.027611 0.017707 3.83995 7.39830 14.58967 -0.015499 -0.004086 -0.010567 0.95860 1.18704 19.78113 0.026140 0.026923 -0.040885 1.18840 6.96763 21.71300 0.012411 0.024778 -0.024475 4.56384 6.13733 19.78113 0.026140 0.026923 -0.040885 4.79363 2.01734 21.71300 0.012411 0.024778 -0.024475 1.97612 0.07854 20.36312 -0.022631 0.018267 -0.051823 2.07976 8.19072 21.37053 0.041489 -0.001223 0.010904 5.58135 5.02883 20.36312 -0.022631 0.018267 -0.051823 5.68500 3.24042 21.37053 0.041489 -0.001223 0.010904 0.88605 4.83222 20.53356 -0.003678 0.003450 0.008695 1.12895 3.01179 22.47626 0.026618 0.050162 -0.003644 4.49129 -0.11807 20.53356 -0.003678 0.003450 0.008695 4.73418 7.96208 22.47626 0.026618 0.050162 -0.003644 1.84173 6.00861 19.97870 -0.018091 0.001476 -0.003616 1.70780 1.92322 21.53043 0.032562 0.013635 0.016132 5.44697 1.05832 19.97870 -0.018091 0.001476 -0.003616 5.31303 6.87352 21.53043 0.032562 0.013635 0.016132 2.65783 5.48199 23.60003 -0.008911 -0.000834 0.024881 2.40780 3.14499 18.86345 -0.005169 -0.008068 0.020115 6.26307 0.53169 23.60003 -0.008911 -0.000834 0.024881 6.01303 8.09529 18.86345 -0.005169 -0.008068 0.020115 0.28606 -0.42790 23.76620 -0.042986 0.026245 -0.019657 0.39474 7.84757 18.94512 0.013691 0.044456 0.030377 3.89130 4.52240 23.76620 -0.042986 0.026245 -0.019657 3.99998 2.89727 18.94512 0.013691 0.044456 0.030377 ----------------------------------------------------------------------------------- total drift: -0.004241 0.001633 0.002385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5595733581 eV energy without entropy= -504.5438357651 energy(sigma->0) = -504.55170456 d Force = 0.4668333E-03[ 0.161E-03, 0.772E-03] d Energy = 0.4761378E-03-0.930E-05 d Force =-0.3135284E+01[-0.313E+01,-0.314E+01] d Ewald =-0.3135284E+01 0.104E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1360181E-02 (-0.8873953E-01) number of electron 319.9999989 magnetization augmentation part 24.2842478 magnetization free energy = -0.499350703963E+03 energy without entropy= -0.499335329439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1756066E-02 (-0.1824792E-02) number of electron 319.9999989 magnetization augmentation part 24.2783424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 0.9309 free energy = -0.499352460028E+03 energy without entropy= -0.499335614374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6995978E-03 (-0.6935829E-04) number of electron 319.9999989 magnetization augmentation part 24.2979485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 1.0965 0.2542 free energy = -0.499353159626E+03 energy without entropy= -0.499342230501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8604000E-03 (-0.4252691E-04) number of electron 319.9999989 magnetization augmentation part 24.2812964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 2.0091 0.9728 0.2112 free energy = -0.499352299226E+03 energy without entropy= -0.499336066615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9477983E-05 (-0.2200712E-04) number of electron 319.9999989 magnetization augmentation part 24.2840707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 2.1808 0.9353 0.9353 0.2108 free energy = -0.499352289748E+03 energy without entropy= -0.499336741222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1492273E-04 (-0.2212197E-04) number of electron 319.9999989 magnetization augmentation part 24.2835192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 2.2619 1.0309 1.0309 0.2091 0.2348 free energy = -0.499352304671E+03 energy without entropy= -0.499336644611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1337581E-04 (-0.1417030E-04) number of electron 319.9999989 magnetization augmentation part 24.2835133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 2.3357 1.1579 1.1579 0.7836 0.2126 0.2086 free energy = -0.499352291295E+03 energy without entropy= -0.499336633046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1708031E-06 (-0.5084825E-06) number of electron 319.9999989 magnetization augmentation part 24.2835133 magnetization free energy = -0.499352291124E+03 energy without entropy= -0.499336697886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5692 2 -41.5692 3 -44.5369 4 -44.5369 5 -99.8430 6 -96.0097 7 -99.8430 8 -96.0094 9 -79.5976 10 -75.7019 11 -79.5976 12 -75.7018 13 -79.8396 14 -75.3245 15 -79.8396 16 -75.3246 17 -79.1772 18 -76.1447 19 -79.1772 20 -76.1445 21 -79.5475 22 -75.9538 23 -79.5475 24 -75.9539 25 -78.3505 26 -77.0770 27 -78.3505 28 -77.0770 29 -78.6862 30 -76.5304 31 -78.6862 32 -76.5303 33 -77.4845 34 -77.3977 35 -77.4845 36 -77.3977 37 -80.5546 38 -80.6163 39 -80.5546 40 -80.6163 41 -80.4610 42 -80.8023 43 -80.4610 44 -80.8023 45 -81.7255 46 -79.8078 47 -81.7255 48 -79.8078 49 -42.2884 50 -39.6329 51 -42.2884 52 -39.6329 53 -42.0805 54 -40.1452 55 -42.0805 56 -40.1452 57 -42.4073 58 -39.7898 59 -42.4073 60 -39.7898 61 -42.4469 62 -39.7241 63 -42.4469 64 -39.7241 65 -41.1836 66 -39.6348 67 -41.1836 68 -39.6348 69 -40.2308 70 -41.1470 71 -40.2308 72 -41.1470 73 -43.3877 74 -44.1601 75 -43.3877 76 -44.1601 77 -43.7890 78 -43.8033 79 -43.7890 80 -43.8033 81 -43.5216 82 -44.9070 83 -43.5216 84 -44.9070 85 -43.3900 86 -43.7904 87 -43.3900 88 -43.7904 89 -45.5799 90 -43.1981 91 -45.5799 92 -43.1981 93 -45.4601 94 -43.0774 95 -45.4601 96 -43.0774 E-fermi : -1.8373 XC(G=0): -4.3216 alpha+bet : -3.1374 Fermi energy: -1.8372574189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2591 2.00000 3 -26.3956 2.00000 4 -26.3885 2.00000 5 -25.6027 2.00000 6 -25.5551 2.00000 7 -25.3843 2.00000 8 -25.3495 2.00000 9 -25.2023 2.00000 10 -25.0334 2.00000 11 -24.9257 2.00000 12 -24.9099 2.00000 13 -24.4688 2.00000 14 -24.4617 2.00000 15 -24.4285 2.00000 16 -24.4086 2.00000 17 -24.1288 2.00000 18 -24.1104 2.00000 19 -24.1026 2.00000 20 -24.0796 2.00000 21 -23.9373 2.00000 22 -23.8239 2.00000 23 -23.4257 2.00000 24 -23.4128 2.00000 25 -23.1065 2.00000 26 -23.0906 2.00000 27 -22.1914 2.00000 28 -22.1841 2.00000 29 -21.8413 2.00000 30 -21.8404 2.00000 31 -21.6005 2.00000 32 -21.5175 2.00000 33 -21.2184 2.00000 34 -21.1262 2.00000 35 -20.3430 2.00000 36 -20.3135 2.00000 37 -20.2775 2.00000 38 -20.2428 2.00000 39 -20.1103 2.00000 40 -20.0194 2.00000 41 -14.6225 2.00000 42 -14.2976 2.00000 43 -14.2784 2.00000 44 -14.1902 2.00000 45 -13.6305 2.00000 46 -13.4703 2.00000 47 -13.2586 2.00000 48 -13.1865 2.00000 49 -13.1308 2.00000 50 -12.8341 2.00000 51 -12.7680 2.00000 52 -12.6343 2.00000 53 -12.5430 2.00000 54 -12.5128 2.00000 55 -11.8752 2.00000 56 -11.6966 2.00000 57 -11.5618 2.00000 58 -11.4466 2.00000 59 -11.3719 2.00000 60 -11.3369 2.00000 61 -11.2744 2.00000 62 -11.2304 2.00000 63 -11.1469 2.00000 64 -10.9678 2.00000 65 -10.8305 2.00000 66 -10.8016 2.00000 67 -10.6041 2.00000 68 -10.5824 2.00000 69 -10.4488 2.00000 70 -10.3191 2.00000 71 -10.1981 2.00000 72 -10.0783 2.00000 73 -10.0177 2.00000 74 -9.9686 2.00000 75 -9.9256 2.00000 76 -9.8937 2.00000 77 -9.8878 2.00000 78 -9.7573 2.00000 79 -9.6314 2.00000 80 -9.5897 2.00000 81 -9.5663 2.00000 82 -9.4852 2.00000 83 -9.4264 2.00000 84 -9.3892 2.00000 85 -9.1540 2.00000 86 -8.6653 2.00000 87 -8.6505 2.00000 88 -8.4993 2.00000 89 -8.4890 2.00000 90 -8.3758 2.00000 91 -8.3357 2.00000 92 -8.2915 2.00000 93 -8.2255 2.00000 94 -8.1851 2.00000 95 -8.1510 2.00000 96 -8.1249 2.00000 97 -8.0205 2.00000 98 -7.9853 2.00000 99 -7.8765 2.00000 100 -7.7984 2.00000 101 -7.7734 2.00000 102 -7.7636 2.00000 103 -7.7063 2.00000 104 -7.7055 2.00000 105 -7.6367 2.00000 106 -7.6309 2.00000 107 -7.6148 2.00000 108 -7.5575 2.00000 109 -7.5454 2.00000 110 -7.5020 2.00000 111 -7.4844 2.00000 112 -7.4584 2.00000 113 -7.4551 2.00000 114 -7.2395 2.00000 115 -7.0983 2.00000 116 -6.9494 2.00000 117 -6.7945 2.00000 118 -6.7707 2.00000 119 -6.7062 2.00000 120 -6.6943 2.00000 121 -6.6299 2.00000 122 -6.5983 2.00000 123 -6.5164 2.00000 124 -6.4211 2.00000 125 -6.2865 2.00000 126 -6.0909 2.00000 127 -6.0307 2.00000 128 -5.9715 2.00000 129 -5.8930 2.00000 130 -5.8927 2.00000 131 -5.8568 2.00000 132 -5.7771 2.00000 133 -5.4871 2.00000 134 -5.4095 2.00000 135 -5.2257 2.00000 136 -5.2141 2.00000 137 -4.9975 2.00000 138 -4.9491 2.00000 139 -4.8783 2.00000 140 -4.7261 2.00000 141 -4.5753 2.00000 142 -4.4451 2.00000 143 -4.4029 2.00000 144 -4.3202 2.00000 145 -4.2281 2.00000 146 -4.1754 2.00000 147 -3.9411 2.00000 148 -3.9105 2.00000 149 -3.7733 2.00000 150 -3.7688 2.00000 151 -3.6732 2.00000 152 -3.6723 2.00000 153 -3.4534 2.00000 154 -3.3935 2.00000 155 -2.4746 2.00000 156 -2.3933 2.00000 157 -2.2104 2.00000 158 -2.1237 2.00000 159 -1.9140 1.96997 160 -1.8826 1.80032 161 -1.8317 0.87480 162 -0.6439 0.00000 163 -0.0733 0.00000 164 -0.0320 0.00000 165 0.6486 0.00000 166 0.9926 0.00000 167 1.4238 0.00000 168 1.5491 0.00000 169 1.7177 0.00000 170 1.7934 0.00000 171 2.0444 0.00000 172 2.1355 0.00000 173 2.4063 0.00000 174 2.4689 0.00000 175 2.6637 0.00000 176 2.6766 0.00000 177 2.7817 0.00000 178 2.8536 0.00000 179 2.9864 0.00000 180 3.0606 0.00000 181 3.0748 0.00000 182 3.1687 0.00000 183 3.1772 0.00000 184 3.3453 0.00000 185 3.3584 0.00000 186 3.4906 0.00000 187 3.5146 0.00000 188 3.6020 0.00000 189 3.6269 0.00000 190 3.7891 0.00000 191 3.8072 0.00000 192 4.0029 0.00000 193 4.0289 0.00000 194 4.1613 0.00000 195 4.2087 0.00000 196 4.2265 0.00000 197 4.2692 0.00000 198 4.3733 0.00000 199 4.4867 0.00000 200 4.5243 0.00000 201 4.6254 0.00000 202 4.7349 0.00000 203 4.9330 0.00000 204 4.9444 0.00000 205 4.9820 0.00000 206 5.0189 0.00000 207 5.0961 0.00000 208 5.1919 0.00000 209 5.3097 0.00000 210 5.3435 0.00000 211 5.3794 0.00000 212 5.4026 0.00000 213 5.4897 0.00000 214 5.5774 0.00000 215 5.5823 0.00000 216 5.6346 0.00000 217 5.6680 0.00000 218 5.7098 0.00000 219 5.7889 0.00000 220 5.8176 0.00000 221 5.8465 0.00000 222 5.9147 0.00000 223 5.9372 0.00000 224 5.9983 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2695 2.00000 2 -28.2611 2.00000 3 -26.3936 2.00000 4 -26.3901 2.00000 5 -25.5915 2.00000 6 -25.5677 2.00000 7 -25.3774 2.00000 8 -25.3603 2.00000 9 -25.1625 2.00000 10 -25.0738 2.00000 11 -24.9362 2.00000 12 -24.9270 2.00000 13 -24.5165 2.00000 14 -24.5094 2.00000 15 -24.4228 2.00000 16 -24.4129 2.00000 17 -24.1657 2.00000 18 -24.1603 2.00000 19 -24.0099 2.00000 20 -23.9859 2.00000 21 -23.8912 2.00000 22 -23.8217 2.00000 23 -23.4258 2.00000 24 -23.4193 2.00000 25 -23.1013 2.00000 26 -23.0931 2.00000 27 -22.1872 2.00000 28 -22.1833 2.00000 29 -21.8665 2.00000 30 -21.8642 2.00000 31 -21.5593 2.00000 32 -21.5169 2.00000 33 -21.1919 2.00000 34 -21.1485 2.00000 35 -20.3262 2.00000 36 -20.3115 2.00000 37 -20.2873 2.00000 38 -20.2696 2.00000 39 -20.0799 2.00000 40 -20.0351 2.00000 41 -14.5967 2.00000 42 -14.4122 2.00000 43 -14.2899 2.00000 44 -14.2826 2.00000 45 -13.6233 2.00000 46 -13.5317 2.00000 47 -13.2524 2.00000 48 -13.2003 2.00000 49 -12.9782 2.00000 50 -12.9523 2.00000 51 -12.8588 2.00000 52 -12.7563 2.00000 53 -12.5220 2.00000 54 -12.3653 2.00000 55 -11.8269 2.00000 56 -11.7802 2.00000 57 -11.4831 2.00000 58 -11.4516 2.00000 59 -11.2755 2.00000 60 -11.2546 2.00000 61 -11.1663 2.00000 62 -11.1512 2.00000 63 -11.0527 2.00000 64 -10.9400 2.00000 65 -10.8168 2.00000 66 -10.7102 2.00000 67 -10.6957 2.00000 68 -10.5954 2.00000 69 -10.4807 2.00000 70 -10.3937 2.00000 71 -10.1415 2.00000 72 -10.0451 2.00000 73 -9.9840 2.00000 74 -9.9704 2.00000 75 -9.9548 2.00000 76 -9.8881 2.00000 77 -9.7918 2.00000 78 -9.7697 2.00000 79 -9.7111 2.00000 80 -9.6554 2.00000 81 -9.5315 2.00000 82 -9.4479 2.00000 83 -9.4386 2.00000 84 -9.3554 2.00000 85 -9.1143 2.00000 86 -8.8260 2.00000 87 -8.6167 2.00000 88 -8.5155 2.00000 89 -8.4886 2.00000 90 -8.3973 2.00000 91 -8.3483 2.00000 92 -8.3151 2.00000 93 -8.2123 2.00000 94 -8.1857 2.00000 95 -8.0910 2.00000 96 -8.0700 2.00000 97 -7.9757 2.00000 98 -7.9552 2.00000 99 -7.9291 2.00000 100 -7.8923 2.00000 101 -7.8365 2.00000 102 -7.8235 2.00000 103 -7.7609 2.00000 104 -7.7249 2.00000 105 -7.6955 2.00000 106 -7.6045 2.00000 107 -7.5971 2.00000 108 -7.5578 2.00000 109 -7.5259 2.00000 110 -7.5192 2.00000 111 -7.4614 2.00000 112 -7.4443 2.00000 113 -7.4162 2.00000 114 -7.3565 2.00000 115 -7.0133 2.00000 116 -6.9784 2.00000 117 -6.7925 2.00000 118 -6.7719 2.00000 119 -6.6862 2.00000 120 -6.6627 2.00000 121 -6.6525 2.00000 122 -6.6187 2.00000 123 -6.3985 2.00000 124 -6.3919 2.00000 125 -6.2414 2.00000 126 -6.1338 2.00000 127 -6.0941 2.00000 128 -6.0705 2.00000 129 -5.9009 2.00000 130 -5.8955 2.00000 131 -5.8710 2.00000 132 -5.8702 2.00000 133 -5.5141 2.00000 134 -5.4557 2.00000 135 -5.2165 2.00000 136 -5.1984 2.00000 137 -4.9947 2.00000 138 -4.9764 2.00000 139 -4.8678 2.00000 140 -4.7969 2.00000 141 -4.5338 2.00000 142 -4.4798 2.00000 143 -4.3445 2.00000 144 -4.3032 2.00000 145 -4.2387 2.00000 146 -4.2329 2.00000 147 -3.9300 2.00000 148 -3.9273 2.00000 149 -3.7637 2.00000 150 -3.7517 2.00000 151 -3.6907 2.00000 152 -3.6863 2.00000 153 -3.4287 2.00000 154 -3.3973 2.00000 155 -2.4462 2.00000 156 -2.4066 2.00000 157 -2.1851 2.00000 158 -2.1427 2.00000 159 -1.9123 1.96625 160 -1.8966 1.90685 161 -1.4869 0.00000 162 -0.7292 0.00000 163 -0.0806 0.00000 164 0.2425 0.00000 165 0.4140 0.00000 166 0.8363 0.00000 167 1.1139 0.00000 168 1.4775 0.00000 169 1.5611 0.00000 170 1.8838 0.00000 171 2.1367 0.00000 172 2.3088 0.00000 173 2.3900 0.00000 174 2.5433 0.00000 175 2.6260 0.00000 176 2.7215 0.00000 177 2.8463 0.00000 178 2.8631 0.00000 179 3.0917 0.00000 180 3.1268 0.00000 181 3.2286 0.00000 182 3.2698 0.00000 183 3.3121 0.00000 184 3.3746 0.00000 185 3.3767 0.00000 186 3.4035 0.00000 187 3.5279 0.00000 188 3.6742 0.00000 189 3.7847 0.00000 190 3.8195 0.00000 191 3.8205 0.00000 192 3.9165 0.00000 193 4.0345 0.00000 194 4.1107 0.00000 195 4.1607 0.00000 196 4.3279 0.00000 197 4.4708 0.00000 198 4.4838 0.00000 199 4.5081 0.00000 200 4.5832 0.00000 201 4.6499 0.00000 202 4.7002 0.00000 203 4.7928 0.00000 204 4.8171 0.00000 205 4.8277 0.00000 206 5.0009 0.00000 207 5.0591 0.00000 208 5.1499 0.00000 209 5.1737 0.00000 210 5.2483 0.00000 211 5.3930 0.00000 212 5.4219 0.00000 213 5.4629 0.00000 214 5.4995 0.00000 215 5.5600 0.00000 216 5.5959 0.00000 217 5.6653 0.00000 218 5.7651 0.00000 219 5.7944 0.00000 220 5.8018 0.00000 221 5.8979 0.00000 222 5.9260 0.00000 223 5.9757 0.00000 224 6.0745 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2675 2.00000 2 -28.2675 2.00000 3 -26.3920 2.00000 4 -26.3920 2.00000 5 -25.5758 2.00000 6 -25.5758 2.00000 7 -25.3912 2.00000 8 -25.3912 2.00000 9 -25.0777 2.00000 10 -25.0777 2.00000 11 -24.9393 2.00000 12 -24.9393 2.00000 13 -24.4659 2.00000 14 -24.4659 2.00000 15 -24.4187 2.00000 16 -24.4185 2.00000 17 -24.1259 2.00000 18 -24.1259 2.00000 19 -24.0884 2.00000 20 -24.0884 2.00000 21 -23.8729 2.00000 22 -23.8729 2.00000 23 -23.4196 2.00000 24 -23.4196 2.00000 25 -23.0992 2.00000 26 -23.0992 2.00000 27 -22.1880 2.00000 28 -22.1880 2.00000 29 -21.8415 2.00000 30 -21.8414 2.00000 31 -21.5577 2.00000 32 -21.5576 2.00000 33 -21.1758 2.00000 34 -21.1758 2.00000 35 -20.3251 2.00000 36 -20.3251 2.00000 37 -20.2603 2.00000 38 -20.2602 2.00000 39 -20.0648 2.00000 40 -20.0647 2.00000 41 -14.4632 2.00000 42 -14.4632 2.00000 43 -14.2865 2.00000 44 -14.2865 2.00000 45 -13.3968 2.00000 46 -13.3968 2.00000 47 -13.2765 2.00000 48 -13.2765 2.00000 49 -13.0019 2.00000 50 -13.0019 2.00000 51 -12.7317 2.00000 52 -12.7317 2.00000 53 -12.5884 2.00000 54 -12.5884 2.00000 55 -11.6716 2.00000 56 -11.6716 2.00000 57 -11.5282 2.00000 58 -11.5282 2.00000 59 -11.3610 2.00000 60 -11.3610 2.00000 61 -11.2263 2.00000 62 -11.2263 2.00000 63 -11.0772 2.00000 64 -11.0772 2.00000 65 -10.7670 2.00000 66 -10.7669 2.00000 67 -10.6369 2.00000 68 -10.6369 2.00000 69 -10.5287 2.00000 70 -10.5287 2.00000 71 -10.0963 2.00000 72 -10.0963 2.00000 73 -9.9998 2.00000 74 -9.9998 2.00000 75 -9.8673 2.00000 76 -9.8673 2.00000 77 -9.6780 2.00000 78 -9.6780 2.00000 79 -9.6328 2.00000 80 -9.6327 2.00000 81 -9.5757 2.00000 82 -9.5757 2.00000 83 -9.4535 2.00000 84 -9.4535 2.00000 85 -8.9684 2.00000 86 -8.9683 2.00000 87 -8.5362 2.00000 88 -8.5362 2.00000 89 -8.4030 2.00000 90 -8.4030 2.00000 91 -8.3017 2.00000 92 -8.3017 2.00000 93 -8.2487 2.00000 94 -8.2487 2.00000 95 -8.0967 2.00000 96 -8.0967 2.00000 97 -7.9942 2.00000 98 -7.9942 2.00000 99 -7.8499 2.00000 100 -7.8499 2.00000 101 -7.7872 2.00000 102 -7.7872 2.00000 103 -7.6559 2.00000 104 -7.6559 2.00000 105 -7.6001 2.00000 106 -7.6001 2.00000 107 -7.5608 2.00000 108 -7.5608 2.00000 109 -7.5431 2.00000 110 -7.5431 2.00000 111 -7.5117 2.00000 112 -7.5117 2.00000 113 -7.3621 2.00000 114 -7.3621 2.00000 115 -7.0768 2.00000 116 -7.0768 2.00000 117 -6.8393 2.00000 118 -6.8393 2.00000 119 -6.6573 2.00000 120 -6.6573 2.00000 121 -6.6232 2.00000 122 -6.6232 2.00000 123 -6.4400 2.00000 124 -6.4399 2.00000 125 -6.1339 2.00000 126 -6.1338 2.00000 127 -6.0343 2.00000 128 -6.0343 2.00000 129 -5.8978 2.00000 130 -5.8978 2.00000 131 -5.8174 2.00000 132 -5.8174 2.00000 133 -5.4345 2.00000 134 -5.4345 2.00000 135 -5.2295 2.00000 136 -5.2295 2.00000 137 -4.9713 2.00000 138 -4.9713 2.00000 139 -4.7852 2.00000 140 -4.7852 2.00000 141 -4.5054 2.00000 142 -4.5054 2.00000 143 -4.3549 2.00000 144 -4.3549 2.00000 145 -4.2377 2.00000 146 -4.2377 2.00000 147 -3.9259 2.00000 148 -3.9259 2.00000 149 -3.7452 2.00000 150 -3.7451 2.00000 151 -3.7027 2.00000 152 -3.7026 2.00000 153 -3.4183 2.00000 154 -3.4183 2.00000 155 -2.4290 2.00000 156 -2.4289 2.00000 157 -2.1666 2.00000 158 -2.1666 2.00000 159 -1.9014 1.93046 160 -1.9014 1.93036 161 -1.4360 0.00000 162 -1.4360 0.00000 163 0.3215 0.00000 164 0.3215 0.00000 165 1.0220 0.00000 166 1.0220 0.00000 167 1.1426 0.00000 168 1.1426 0.00000 169 1.6176 0.00000 170 1.6176 0.00000 171 1.9258 0.00000 172 1.9258 0.00000 173 2.4152 0.00000 174 2.4152 0.00000 175 2.7738 0.00000 176 2.7738 0.00000 177 2.9060 0.00000 178 2.9060 0.00000 179 3.1395 0.00000 180 3.1395 0.00000 181 3.1767 0.00000 182 3.1767 0.00000 183 3.2716 0.00000 184 3.2716 0.00000 185 3.4059 0.00000 186 3.4059 0.00000 187 3.6156 0.00000 188 3.6156 0.00000 189 3.7205 0.00000 190 3.7206 0.00000 191 3.9509 0.00000 192 3.9509 0.00000 193 4.2312 0.00000 194 4.2312 0.00000 195 4.2555 0.00000 196 4.2555 0.00000 197 4.3578 0.00000 198 4.3578 0.00000 199 4.4483 0.00000 200 4.4483 0.00000 201 4.6944 0.00000 202 4.6945 0.00000 203 4.7953 0.00000 204 4.7954 0.00000 205 4.9320 0.00000 206 4.9320 0.00000 207 5.0279 0.00000 208 5.0279 0.00000 209 5.0900 0.00000 210 5.0901 0.00000 211 5.2944 0.00000 212 5.2945 0.00000 213 5.4494 0.00000 214 5.4495 0.00000 215 5.6222 0.00000 216 5.6223 0.00000 217 5.6925 0.00000 218 5.6925 0.00000 219 5.7019 0.00000 220 5.7019 0.00000 221 5.8433 0.00000 222 5.8433 0.00000 223 5.9020 0.00000 224 5.9020 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2663 2.00000 2 -28.2644 2.00000 3 -26.3922 2.00000 4 -26.3915 2.00000 5 -25.5871 2.00000 6 -25.5583 2.00000 7 -25.3988 2.00000 8 -25.3947 2.00000 9 -25.0771 2.00000 10 -25.0650 2.00000 11 -24.9808 2.00000 12 -24.9275 2.00000 13 -24.5238 2.00000 14 -24.5151 2.00000 15 -24.4182 2.00000 16 -24.4175 2.00000 17 -24.1670 2.00000 18 -24.1599 2.00000 19 -24.0177 2.00000 20 -23.9680 2.00000 21 -23.8894 2.00000 22 -23.8269 2.00000 23 -23.4230 2.00000 24 -23.4220 2.00000 25 -23.1045 2.00000 26 -23.0904 2.00000 27 -22.1862 2.00000 28 -22.1846 2.00000 29 -21.8731 2.00000 30 -21.8612 2.00000 31 -21.5515 2.00000 32 -21.5149 2.00000 33 -21.2031 2.00000 34 -21.1433 2.00000 35 -20.3274 2.00000 36 -20.3129 2.00000 37 -20.2829 2.00000 38 -20.2728 2.00000 39 -20.0779 2.00000 40 -20.0355 2.00000 41 -14.5541 2.00000 42 -14.4886 2.00000 43 -14.2929 2.00000 44 -14.2810 2.00000 45 -13.5681 2.00000 46 -13.3591 2.00000 47 -13.2806 2.00000 48 -13.2659 2.00000 49 -13.0634 2.00000 50 -13.0082 2.00000 51 -12.8354 2.00000 52 -12.7773 2.00000 53 -12.5443 2.00000 54 -12.4041 2.00000 55 -11.7031 2.00000 56 -11.6332 2.00000 57 -11.5172 2.00000 58 -11.5152 2.00000 59 -11.3612 2.00000 60 -11.2230 2.00000 61 -11.2118 2.00000 62 -11.1225 2.00000 63 -10.9881 2.00000 64 -10.9823 2.00000 65 -10.8134 2.00000 66 -10.7295 2.00000 67 -10.7187 2.00000 68 -10.5962 2.00000 69 -10.5014 2.00000 70 -10.4367 2.00000 71 -10.0765 2.00000 72 -10.0197 2.00000 73 -9.9896 2.00000 74 -9.9633 2.00000 75 -9.9334 2.00000 76 -9.9011 2.00000 77 -9.7928 2.00000 78 -9.7107 2.00000 79 -9.7060 2.00000 80 -9.5878 2.00000 81 -9.5875 2.00000 82 -9.5058 2.00000 83 -9.4402 2.00000 84 -9.3539 2.00000 85 -9.0416 2.00000 86 -9.0265 2.00000 87 -8.6316 2.00000 88 -8.5022 2.00000 89 -8.4373 2.00000 90 -8.4087 2.00000 91 -8.3953 2.00000 92 -8.3123 2.00000 93 -8.1806 2.00000 94 -8.1505 2.00000 95 -8.1344 2.00000 96 -8.0541 2.00000 97 -8.0039 2.00000 98 -7.9710 2.00000 99 -7.9275 2.00000 100 -7.8941 2.00000 101 -7.8135 2.00000 102 -7.7562 2.00000 103 -7.7059 2.00000 104 -7.6742 2.00000 105 -7.6308 2.00000 106 -7.6296 2.00000 107 -7.5685 2.00000 108 -7.5655 2.00000 109 -7.5184 2.00000 110 -7.5175 2.00000 111 -7.4663 2.00000 112 -7.4471 2.00000 113 -7.4113 2.00000 114 -7.3705 2.00000 115 -7.1234 2.00000 116 -7.0596 2.00000 117 -6.8695 2.00000 118 -6.7868 2.00000 119 -6.6628 2.00000 120 -6.6454 2.00000 121 -6.6274 2.00000 122 -6.5646 2.00000 123 -6.4565 2.00000 124 -6.2929 2.00000 125 -6.2094 2.00000 126 -6.1619 2.00000 127 -6.1351 2.00000 128 -6.0843 2.00000 129 -5.9152 2.00000 130 -5.8950 2.00000 131 -5.8671 2.00000 132 -5.8626 2.00000 133 -5.5370 2.00000 134 -5.4123 2.00000 135 -5.2020 2.00000 136 -5.1975 2.00000 137 -4.9802 2.00000 138 -4.9797 2.00000 139 -4.8408 2.00000 140 -4.8362 2.00000 141 -4.5271 2.00000 142 -4.4843 2.00000 143 -4.3638 2.00000 144 -4.3058 2.00000 145 -4.2403 2.00000 146 -4.2159 2.00000 147 -3.9375 2.00000 148 -3.9151 2.00000 149 -3.7841 2.00000 150 -3.7359 2.00000 151 -3.7169 2.00000 152 -3.6786 2.00000 153 -3.4158 2.00000 154 -3.3995 2.00000 155 -2.4618 2.00000 156 -2.4020 2.00000 157 -2.1851 2.00000 158 -2.1342 2.00000 159 -1.9037 1.93963 160 -1.9023 1.93431 161 -1.1773 0.00000 162 -1.1273 0.00000 163 -0.1608 0.00000 164 0.0075 0.00000 165 0.7718 0.00000 166 0.9621 0.00000 167 1.2714 0.00000 168 1.5862 0.00000 169 1.7636 0.00000 170 1.8351 0.00000 171 1.9897 0.00000 172 2.0389 0.00000 173 2.4857 0.00000 174 2.5334 0.00000 175 2.5868 0.00000 176 2.7451 0.00000 177 2.8002 0.00000 178 2.8601 0.00000 179 2.9956 0.00000 180 3.0519 0.00000 181 3.2065 0.00000 182 3.2455 0.00000 183 3.3056 0.00000 184 3.3515 0.00000 185 3.3883 0.00000 186 3.4059 0.00000 187 3.5528 0.00000 188 3.6120 0.00000 189 3.6639 0.00000 190 3.7469 0.00000 191 3.8583 0.00000 192 3.8909 0.00000 193 4.0362 0.00000 194 4.1828 0.00000 195 4.2932 0.00000 196 4.3320 0.00000 197 4.4004 0.00000 198 4.4839 0.00000 199 4.5070 0.00000 200 4.5271 0.00000 201 4.7094 0.00000 202 4.8043 0.00000 203 4.8155 0.00000 204 4.9062 0.00000 205 4.9492 0.00000 206 5.0090 0.00000 207 5.0501 0.00000 208 5.0913 0.00000 209 5.2374 0.00000 210 5.2747 0.00000 211 5.3620 0.00000 212 5.3768 0.00000 213 5.4585 0.00000 214 5.4993 0.00000 215 5.5333 0.00000 216 5.5870 0.00000 217 5.6662 0.00000 218 5.6731 0.00000 219 5.7330 0.00000 220 5.7839 0.00000 221 5.7961 0.00000 222 5.8864 0.00000 223 5.9187 0.00000 224 5.9640 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.001 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.025 -0.001 0.005 -0.004 0.008 0.010 -0.010 -0.016 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.004 0.004 -0.010 -0.001 -0.001 -0.002 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.025 -0.002 0.004 -0.009 0.114 -0.001 0.001 -0.012 -0.009 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.002 -0.001 -0.009 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.011 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.011 0.041 -0.007 0.017 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289258 Edisp (eV): -5.21018 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78596.56894 78757.86453-85267.74233 -309.25847 560.73818 109.52732 Hartree 83405.33943 83659.61632-77697.16685 -120.36009 258.48625 85.53008 E(xc) -1469.87241 -1470.33724 -1472.67636 -1.04493 1.59601 0.17482 Local ************************158627.93418 382.37894 -742.98263 -195.82623 n-local -844.31022 -838.34431 -852.31309 -2.22521 2.26056 0.83389 augment 206.39162 211.32610 218.20561 3.00671 -5.07134 0.16797 Kinetic 6057.89761 6115.27769 6233.35763 47.14871 -74.88237 0.15923 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69499 -6.74526 -5.79814 0.04573 0.15923 -0.04230 ------------------------------------------------------------------------------------- Total 2.39845 -3.11297 -3.46071 -0.30861 0.30388 0.52477 in kB 2.07035 -2.68713 -2.98729 -0.26639 0.26231 0.45298 external pressure = -1.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.399E+01 -.103E+01 0.148E+03 -.310E+01 0.119E+01 -.150E+03 -.896E+00 -.193E+00 0.139E+01 0.197E-03 0.699E-04 0.238E-03 0.399E+01 -.103E+01 0.148E+03 -.310E+01 0.119E+01 -.150E+03 -.896E+00 -.193E+00 0.139E+01 0.169E-03 0.201E-03 0.254E-03 0.335E+01 -.106E+01 -.280E+03 -.360E+01 0.624E+00 0.279E+03 0.222E+00 0.436E+00 0.128E+01 0.109E-03 -.933E-04 0.961E-03 0.335E+01 -.106E+01 -.280E+03 -.360E+01 0.624E+00 0.279E+03 0.222E+00 0.436E+00 0.128E+01 0.109E-03 -.921E-04 0.962E-03 -.496E+01 -.131E+02 -.288E+03 0.412E+01 0.146E+02 0.282E+03 0.823E+00 -.152E+01 0.545E+01 -.164E-03 0.107E-02 0.268E-02 0.545E+01 0.784E+01 0.992E+03 -.696E+01 -.101E+02 -.998E+03 0.152E+01 0.230E+01 0.630E+01 -.797E-04 -.353E-03 0.139E-03 -.496E+01 -.131E+02 -.288E+03 0.412E+01 0.146E+02 0.282E+03 0.823E+00 -.152E+01 0.545E+01 -.160E-03 0.108E-02 0.270E-02 0.545E+01 0.784E+01 0.992E+03 -.696E+01 -.101E+02 -.998E+03 0.152E+01 0.230E+01 0.630E+01 -.610E-04 -.475E-03 -.401E-03 -.187E+03 0.109E+03 -.203E+03 0.222E+03 -.130E+03 0.195E+03 -.356E+02 0.214E+02 0.822E+01 0.112E-02 -.166E-03 0.213E-02 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.299E+02 0.143E+02 -.790E-03 -.231E-02 -.930E-03 -.187E+03 0.109E+03 -.203E+03 0.222E+03 -.130E+03 0.195E+03 -.356E+02 0.214E+02 0.822E+01 0.112E-02 -.169E-03 0.210E-02 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.299E+02 0.143E+02 -.135E-02 -.126E-02 -.905E-03 -.339E+02 -.103E+03 -.823E+03 0.376E+02 0.116E+03 0.855E+03 -.369E+01 -.132E+02 -.318E+02 0.404E-03 0.448E-03 0.899E-03 -.189E+01 0.219E+03 0.127E+04 0.218E+01 -.258E+03 -.131E+04 -.317E+00 0.388E+02 0.373E+02 -.495E-03 -.259E-03 -.315E-03 -.339E+02 -.103E+03 -.823E+03 0.376E+02 0.116E+03 0.855E+03 -.369E+01 -.132E+02 -.318E+02 0.404E-03 0.454E-03 0.903E-03 -.189E+01 0.219E+03 0.127E+04 0.218E+01 -.258E+03 -.131E+04 -.317E+00 0.388E+02 0.373E+02 -.579E-03 0.734E-03 0.626E-03 0.559E+01 -.186E+03 0.854E+02 -.746E+01 0.222E+03 -.120E+03 0.191E+01 -.360E+02 0.350E+02 0.133E-02 -.158E-03 0.180E-02 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.596E+01 0.139E+02 -.298E+02 -.258E-03 0.909E-04 0.292E-02 0.559E+01 -.186E+03 0.854E+02 -.746E+01 0.222E+03 -.120E+03 0.191E+01 -.360E+02 0.350E+02 0.134E-02 -.113E-03 0.181E-02 0.579E+02 0.112E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.596E+01 0.139E+02 -.298E+02 -.504E-04 0.549E-03 0.219E-02 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.328E+02 0.270E+02 0.463E+01 -.190E-03 0.214E-02 0.150E-02 -.247E+03 -.919E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.652E+01 -.494E-04 -.307E-03 -.607E-03 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.328E+02 0.270E+02 0.463E+01 -.183E-03 0.214E-02 0.153E-02 -.247E+03 -.919E+02 0.103E+04 0.283E+03 0.110E+03 -.103E+04 -.355E+02 -.180E+02 0.652E+01 -.935E-03 -.893E-03 -.775E-03 -.213E+02 -.228E+02 0.232E+03 0.126E+02 0.239E+02 -.270E+03 0.878E+01 -.103E+01 0.387E+02 -.186E-02 0.650E-03 0.393E-02 0.244E+02 0.378E+02 0.577E+03 -.179E+02 -.479E+02 -.550E+03 -.660E+01 0.101E+02 -.269E+02 0.687E-03 -.225E-02 -.301E-03 -.213E+02 -.228E+02 0.232E+03 0.126E+02 0.239E+02 -.270E+03 0.878E+01 -.103E+01 0.387E+02 -.182E-02 0.757E-03 0.387E-02 0.244E+02 0.378E+02 0.577E+03 -.179E+02 -.479E+02 -.550E+03 -.660E+01 0.101E+02 -.269E+02 0.328E-03 -.164E-02 -.226E-03 -.315E+02 0.320E+02 0.631E+02 0.693E+02 -.469E+02 -.480E+02 -.378E+02 0.149E+02 -.151E+02 -.330E-02 0.196E-02 0.181E-03 0.520E+02 -.595E+02 0.785E+03 -.782E+02 0.709E+02 -.778E+03 0.262E+02 -.114E+02 -.707E+01 -.321E-03 0.908E-03 0.372E-02 -.315E+02 0.320E+02 0.631E+02 0.693E+02 -.469E+02 -.480E+02 -.378E+02 0.149E+02 -.151E+02 -.325E-02 0.183E-02 0.238E-03 0.520E+02 -.595E+02 0.785E+03 -.782E+02 0.709E+02 -.778E+03 0.262E+02 -.114E+02 -.707E+01 -.638E-03 0.103E-03 0.380E-02 0.475E+02 -.228E+02 0.194E+03 -.683E+02 0.390E+02 -.166E+03 0.208E+02 -.162E+02 -.274E+02 -.757E-03 -.218E-02 0.319E-02 -.507E+02 -.694E+01 0.499E+03 0.356E+02 -.841E+01 -.475E+03 0.152E+02 0.154E+02 -.244E+02 -.270E-03 0.411E-03 0.117E-03 0.475E+02 -.228E+02 0.194E+03 -.683E+02 0.390E+02 -.166E+03 0.208E+02 -.162E+02 -.274E+02 -.747E-03 -.205E-02 0.352E-02 -.507E+02 -.694E+01 0.499E+03 0.356E+02 -.841E+01 -.475E+03 0.152E+02 0.154E+02 -.244E+02 -.626E-03 0.425E-03 -.225E-03 0.575E+01 -.309E+01 -.748E+03 -.224E+02 0.445E+01 0.775E+03 0.167E+02 -.135E+01 -.272E+02 0.350E-02 0.320E-04 0.114E-02 0.102E+02 0.471E+01 -.108E+04 -.263E+02 0.158E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.536E-03 -.419E-03 0.464E-02 0.575E+01 -.309E+01 -.748E+03 -.224E+02 0.445E+01 0.775E+03 0.167E+02 -.135E+01 -.272E+02 0.351E-02 0.373E-04 0.114E-02 0.102E+02 0.471E+01 -.108E+04 -.263E+02 0.158E+02 0.110E+04 0.161E+02 -.205E+02 -.271E+02 0.536E-03 -.417E-03 0.464E-02 0.863E+01 0.307E+01 -.809E+03 0.558E+01 -.930E+00 0.837E+03 -.143E+02 -.214E+01 -.279E+02 -.195E-03 0.105E-02 0.346E-02 -.307E+02 0.118E+02 -.105E+04 0.670E+02 -.257E+01 0.106E+04 -.363E+02 -.924E+01 -.537E+01 0.825E-03 -.177E-02 0.165E-02 0.863E+01 0.307E+01 -.809E+03 0.558E+01 -.930E+00 0.837E+03 -.143E+02 -.214E+01 -.279E+02 -.194E-03 0.104E-02 0.346E-02 -.307E+02 0.118E+02 -.105E+04 0.670E+02 -.257E+01 0.106E+04 -.363E+02 -.924E+01 -.537E+01 0.825E-03 -.177E-02 0.164E-02 -.110E+02 -.413E+02 -.109E+04 0.242E+02 0.515E+02 0.105E+04 -.132E+02 -.101E+02 0.380E+02 0.156E-02 -.434E-02 0.389E-02 0.584E+01 -.935E+00 -.432E+03 -.535E+01 0.100E+02 0.459E+03 -.480E+00 -.913E+01 -.273E+02 0.280E-02 -.818E-03 0.163E-02 -.110E+02 -.413E+02 -.109E+04 0.242E+02 0.515E+02 0.105E+04 -.132E+02 -.101E+02 0.380E+02 0.156E-02 -.434E-02 0.389E-02 0.584E+01 -.935E+00 -.432E+03 -.535E+01 0.100E+02 0.459E+03 -.480E+00 -.913E+01 -.273E+02 0.280E-02 -.825E-03 0.162E-02 0.117E+02 -.455E+02 -.285E+02 -.140E+02 0.511E+02 0.342E+02 0.227E+01 -.556E+01 -.569E+01 0.842E-04 -.100E-03 0.296E-03 0.256E+01 0.183E+02 0.173E+03 -.632E+00 -.215E+02 -.178E+03 -.192E+01 0.315E+01 0.503E+01 -.300E-04 -.727E-04 0.964E-04 0.117E+02 -.455E+02 -.285E+02 -.140E+02 0.511E+02 0.342E+02 0.227E+01 -.556E+01 -.569E+01 0.857E-04 -.925E-04 0.286E-03 0.256E+01 0.183E+02 0.173E+03 -.632E+00 -.215E+02 -.178E+03 -.192E+01 0.315E+01 0.503E+01 -.152E-03 0.719E-04 0.151E-03 -.457E+02 0.333E+02 -.166E+01 0.512E+02 -.383E+02 0.504E+01 -.553E+01 0.503E+01 -.336E+01 0.456E-05 -.545E-05 0.454E-03 0.368E+02 -.209E+02 0.126E+03 -.416E+02 0.257E+02 -.128E+03 0.479E+01 -.484E+01 0.182E+01 -.101E-03 -.341E-04 0.799E-04 -.457E+02 0.333E+02 -.166E+01 0.512E+02 -.383E+02 0.504E+01 -.553E+01 0.503E+01 -.336E+01 0.126E-04 0.107E-04 0.449E-03 0.368E+02 -.209E+02 0.126E+03 -.416E+02 0.257E+02 -.128E+03 0.479E+01 -.484E+01 0.182E+01 -.164E-03 0.121E-03 0.196E-05 0.561E+02 0.418E+02 0.581E+02 -.621E+02 -.463E+02 -.617E+02 0.603E+01 0.450E+01 0.353E+01 -.223E-03 0.120E-03 0.284E-03 -.378E+02 -.219E+02 0.117E+03 0.442E+02 0.254E+02 -.117E+03 -.640E+01 -.353E+01 -.645E+00 0.718E-04 0.119E-03 0.170E-03 0.561E+02 0.418E+02 0.581E+02 -.621E+02 -.463E+02 -.617E+02 0.603E+01 0.450E+01 0.353E+01 -.212E-03 0.921E-04 0.288E-03 -.378E+02 -.219E+02 0.117E+03 0.442E+02 0.254E+02 -.117E+03 -.640E+01 -.353E+01 -.645E+00 -.381E-04 -.163E-04 0.243E-03 0.313E+02 -.636E+02 0.467E+01 -.343E+02 0.713E+02 -.374E+01 0.293E+01 -.767E+01 -.921E+00 -.937E-04 0.259E-04 0.193E-03 -.125E+02 0.272E+02 0.191E+03 0.134E+02 -.332E+02 -.196E+03 -.910E+00 0.598E+01 0.441E+01 0.838E-04 0.143E-03 -.286E-04 0.313E+02 -.636E+02 0.467E+01 -.343E+02 0.713E+02 -.374E+01 0.293E+01 -.767E+01 -.921E+00 -.872E-04 0.109E-04 0.214E-03 -.125E+02 0.272E+02 0.191E+03 0.134E+02 -.332E+02 -.196E+03 -.910E+00 0.598E+01 0.441E+01 -.120E-05 -.865E-04 -.357E-04 -.672E+02 -.514E+01 0.609E+02 0.749E+02 0.479E+01 -.627E+02 -.766E+01 0.350E+00 0.182E+01 0.162E-03 -.634E-04 0.204E-03 -.239E+01 -.286E+01 0.157E+03 -.449E+00 0.339E+01 -.162E+03 0.286E+01 -.499E+00 0.456E+01 0.202E-03 -.122E-04 0.230E-03 -.672E+02 -.514E+01 0.609E+02 0.749E+02 0.479E+01 -.627E+02 -.766E+01 0.350E+00 0.182E+01 0.169E-03 -.354E-04 0.276E-03 -.239E+01 -.286E+01 0.157E+03 -.449E+00 0.339E+01 -.162E+03 0.286E+01 -.499E+00 0.456E+01 0.843E-04 -.154E-04 0.122E-03 0.302E+02 0.349E+02 0.842E+02 -.326E+02 -.395E+02 -.883E+02 0.245E+01 0.455E+01 0.412E+01 -.578E-04 -.215E-03 0.137E-03 -.608E+02 -.392E+02 0.106E+03 0.676E+02 0.435E+02 -.108E+03 -.676E+01 -.425E+01 0.118E+01 -.408E-04 -.394E-04 0.131E-03 0.302E+02 0.349E+02 0.842E+02 -.326E+02 -.395E+02 -.883E+02 0.245E+01 0.455E+01 0.412E+01 -.642E-04 -.191E-03 0.263E-03 -.608E+02 -.392E+02 0.106E+03 0.676E+02 0.435E+02 -.108E+03 -.676E+01 -.425E+01 0.118E+01 -.476E-04 -.557E-04 0.922E-04 0.523E+01 -.170E+02 -.442E+02 -.655E+01 0.210E+02 0.387E+02 0.135E+01 -.395E+01 0.540E+01 0.278E-03 -.130E-03 0.511E-03 0.159E+02 0.685E+02 -.158E+03 -.167E+02 -.762E+02 0.157E+03 0.819E+00 0.763E+01 0.160E+01 0.122E-04 0.282E-04 0.495E-03 0.523E+01 -.170E+02 -.442E+02 -.655E+01 0.210E+02 0.387E+02 0.135E+01 -.395E+01 0.540E+01 0.278E-03 -.128E-03 0.509E-03 0.159E+02 0.685E+02 -.158E+03 -.167E+02 -.762E+02 0.157E+03 0.819E+00 0.763E+01 0.160E+01 0.124E-04 0.283E-04 0.495E-03 -.491E+02 0.139E+02 -.991E+02 0.551E+02 -.177E+02 0.975E+02 -.602E+01 0.380E+01 0.156E+01 -.513E-04 0.141E-03 0.374E-03 -.483E+02 -.137E+02 -.137E+03 0.541E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.391E+01 0.404E-04 -.311E-04 0.518E-03 -.491E+02 0.139E+02 -.991E+02 0.551E+02 -.177E+02 0.975E+02 -.602E+01 0.380E+01 0.156E+01 -.508E-04 0.142E-03 0.374E-03 -.483E+02 -.137E+02 -.137E+03 0.541E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.391E+01 0.405E-04 -.308E-04 0.519E-03 0.426E+02 0.199E+02 -.110E+03 -.482E+02 -.239E+02 0.108E+03 0.557E+01 0.399E+01 0.159E+01 -.154E-03 -.135E-04 0.456E-03 0.704E+02 -.251E+02 -.217E+03 -.776E+02 0.276E+02 0.220E+03 0.716E+01 -.253E+01 -.350E+01 -.584E-04 -.135E-03 0.314E-03 0.426E+02 0.199E+02 -.110E+03 -.482E+02 -.239E+02 0.108E+03 0.557E+01 0.399E+01 0.159E+01 -.154E-03 -.145E-04 0.456E-03 0.704E+02 -.251E+02 -.217E+03 -.776E+02 0.276E+02 0.220E+03 0.716E+01 -.253E+01 -.350E+01 -.585E-04 -.135E-03 0.313E-03 -.339E+01 -.186E+02 -.531E+02 0.447E+01 0.227E+02 0.477E+02 -.112E+01 -.413E+01 0.536E+01 -.878E-04 0.294E-04 0.633E-03 0.636E+01 0.475E+02 -.129E+03 -.809E+01 -.534E+02 0.125E+03 0.172E+01 0.585E+01 0.393E+01 0.751E-04 0.354E-04 0.386E-03 -.339E+01 -.186E+02 -.531E+02 0.447E+01 0.227E+02 0.477E+02 -.112E+01 -.413E+01 0.536E+01 -.874E-04 0.287E-04 0.635E-03 0.636E+01 0.475E+02 -.129E+03 -.809E+01 -.534E+02 0.125E+03 0.172E+01 0.585E+01 0.393E+01 0.752E-04 0.353E-04 0.385E-03 0.665E+02 -.372E+02 -.223E+03 -.731E+02 0.407E+02 0.227E+03 0.655E+01 -.354E+01 -.384E+01 0.340E-04 -.129E-03 0.334E-03 0.386E+02 0.245E+01 -.362E+01 -.451E+02 -.307E+01 -.977E+00 0.651E+01 0.601E+00 0.461E+01 0.722E-04 -.165E-03 0.432E-03 0.665E+02 -.372E+02 -.223E+03 -.731E+02 0.407E+02 0.227E+03 0.655E+01 -.354E+01 -.384E+01 0.340E-04 -.129E-03 0.334E-03 0.386E+02 0.245E+01 -.362E+01 -.451E+02 -.307E+01 -.977E+00 0.651E+01 0.601E+00 0.461E+01 0.729E-04 -.167E-03 0.428E-03 -.425E+02 0.448E+02 -.238E+03 0.467E+02 -.497E+02 0.244E+03 -.423E+01 0.497E+01 -.525E+01 -.565E-04 0.105E-03 0.162E-04 -.323E+02 0.211E+02 -.115E+02 0.386E+02 -.236E+02 0.763E+01 -.625E+01 0.253E+01 0.381E+01 -.713E-04 0.501E-04 0.512E-03 -.425E+02 0.448E+02 -.238E+03 0.467E+02 -.497E+02 0.244E+03 -.423E+01 0.497E+01 -.525E+01 -.565E-04 0.105E-03 0.163E-04 -.323E+02 0.211E+02 -.115E+02 0.386E+02 -.236E+02 0.763E+01 -.625E+01 0.253E+01 0.381E+01 -.711E-04 0.517E-04 0.517E-03 ----------------------------------------------------------------------------------------------- 0.157E+02 0.508E+02 0.905E+02 -.853E-13 -.551E-12 -.313E-11 -.157E+02 -.508E+02 -.906E+02 0.617E-02 -.120E-01 0.916E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11907 -0.10418 15.11320 0.009961 -0.033913 0.014026 3.48617 4.84612 15.11320 0.009961 -0.033913 0.014026 6.88718 9.10052 21.20146 -0.025772 -0.014401 -0.006475 3.28195 4.15022 21.20146 -0.025772 -0.014401 -0.006475 3.13579 8.13141 18.86955 -0.003667 0.001866 -0.023296 3.86169 1.64649 12.58288 0.007809 0.013009 0.048674 6.74102 3.18111 18.86955 -0.003667 0.001866 -0.023296 0.25645 6.59678 12.58288 0.007809 0.013009 0.048674 0.77822 2.37526 18.70935 -0.012718 0.017267 0.022703 6.42043 7.62141 12.38511 -0.025736 -0.009300 -0.003353 4.38345 7.32556 18.70935 -0.012718 0.017267 0.022703 2.81519 2.67111 12.38511 -0.025736 -0.009300 -0.003353 3.19726 8.79276 20.27363 0.021643 -0.022472 -0.006332 3.86726 0.58839 11.60429 -0.023536 -0.023765 0.004591 6.80249 3.84247 20.27363 0.021643 -0.022472 -0.006332 0.26202 5.53868 11.60429 -0.023536 -0.023765 0.004591 3.02410 9.16773 17.86926 0.038435 0.004059 0.019931 3.62423 1.01805 14.00609 0.004502 -0.005447 -0.017683 6.62933 4.21743 17.86926 0.038435 0.004059 0.019931 0.01900 5.96835 14.00609 0.004502 -0.005447 -0.017683 1.97557 7.19584 18.89245 0.001443 0.002847 -0.000617 5.20616 2.33584 12.69320 0.030494 0.016593 0.003348 5.58081 2.24555 18.89245 0.001443 0.002847 -0.000617 1.60092 7.28613 12.69320 0.030494 0.016593 0.003348 1.30488 0.78057 16.38197 0.010120 -0.004886 -0.008756 5.37564 8.91191 14.32864 -0.016730 0.037097 0.019465 4.91012 5.73087 16.38197 0.010120 -0.004886 -0.008756 1.77041 3.96161 14.32864 -0.016730 0.037097 0.019465 2.10927 4.96055 16.86135 -0.003614 0.024794 0.010119 4.84826 4.76968 13.68484 0.001371 0.006409 0.000390 5.71451 0.01026 16.86135 -0.003614 0.024794 0.010119 1.24302 9.71998 13.68484 0.001371 0.006409 0.000390 0.55444 7.82496 15.81321 -0.033617 0.008519 0.018078 6.62351 1.92890 14.74126 -0.006173 0.001856 -0.012736 4.15967 2.87467 15.81321 -0.033617 0.008519 0.018078 3.01827 6.87920 14.74126 -0.006173 0.001856 -0.012736 1.15344 0.60349 20.58741 0.012698 -0.003597 0.018355 1.28570 7.92939 21.92835 -0.009935 0.003098 -0.011842 4.75868 5.55379 20.58741 0.012698 -0.003597 0.018355 4.89094 2.97910 21.92835 -0.009935 0.003098 -0.011842 1.68403 5.40138 20.77556 -0.031229 -0.010089 0.021647 1.96794 2.72609 22.07572 0.006802 -0.007870 0.006677 5.28927 0.45109 20.77556 -0.031229 -0.010089 0.021647 5.57317 7.67639 22.07572 0.006802 -0.007870 0.006677 3.41879 5.09199 23.13444 -0.017675 0.001487 -0.006226 3.20527 3.22353 19.43634 0.004862 -0.014425 -0.005654 7.02403 0.14169 23.13444 -0.017675 0.001487 -0.006226 6.81050 8.17383 19.43634 0.004862 -0.014425 -0.005654 1.04618 1.42247 17.06927 -0.025529 -0.015343 0.008406 5.69694 8.39957 13.49464 0.018014 -0.016747 -0.036691 4.65141 6.37276 17.06927 -0.025529 -0.015343 0.008406 2.09170 3.44927 13.49464 0.018014 -0.016747 -0.036691 1.95942 0.18938 16.80609 -0.009833 -0.000850 0.007631 4.69743 9.60859 14.05682 0.031918 -0.020105 -0.001426 5.56466 5.13968 16.80609 -0.009833 -0.000850 0.007631 1.09220 4.65830 14.05682 0.031918 -0.020105 -0.001426 1.38410 4.45112 16.44779 -0.020632 -0.005752 -0.015195 5.72680 5.23753 13.76937 0.000791 0.007264 0.029631 4.98934 9.40141 16.44779 -0.020632 -0.005752 -0.015195 2.12157 0.28723 13.76937 0.000791 0.007264 0.029631 1.74351 5.86272 16.95969 -0.012363 -0.015231 -0.034574 4.98483 3.96682 13.10879 -0.008671 -0.002720 0.004296 5.34874 0.91242 16.95969 -0.012363 -0.015231 -0.034574 1.37960 8.91711 13.10879 -0.008671 -0.002720 0.004296 1.51381 7.77807 15.57947 0.016145 0.022071 -0.025181 6.06757 2.04191 13.85559 0.002604 0.010174 -0.009133 5.11904 2.82778 15.57947 0.016145 0.022071 -0.025181 2.46233 6.99220 13.85559 0.002604 0.010174 -0.009133 0.19674 7.12176 15.16122 -0.038130 -0.032894 0.011111 0.23432 2.44770 14.58898 -0.005684 0.001645 -0.010880 3.80197 2.17147 15.16122 -0.038130 -0.032894 0.011111 3.83956 7.39800 14.58898 -0.005684 0.001645 -0.010880 0.96086 1.18856 19.78074 0.021222 0.025200 -0.036331 1.18970 6.96803 21.71482 0.007342 0.004823 -0.028739 4.56609 6.13886 19.78074 0.021222 0.025200 -0.036331 4.79493 2.01773 21.71482 0.007342 0.004823 -0.028739 1.97796 0.07975 20.36129 -0.012259 0.005748 -0.049831 2.08081 8.19080 21.37186 0.026278 -0.002682 0.017943 5.58319 5.03005 20.36129 -0.012259 0.005748 -0.049831 5.68604 3.24050 21.37186 0.026278 -0.002682 0.017943 0.88672 4.83243 20.53238 -0.001873 0.008489 0.011064 1.12921 3.01360 22.47430 0.027928 0.043045 -0.008868 4.49196 -0.11786 20.53238 -0.001873 0.008489 0.011064 4.73444 7.96389 22.47430 0.027928 0.043045 -0.008868 1.84173 6.01108 19.98005 -0.018837 -0.006932 -0.002321 1.70955 1.92233 21.53152 0.015823 -0.010259 0.000224 5.44696 1.06079 19.98005 -0.018837 -0.006932 -0.002321 5.31478 6.87263 21.53152 0.015823 -0.010259 0.000224 2.66062 5.48512 23.60152 0.014336 -0.013185 0.006485 2.40770 3.14435 18.86273 0.022600 -0.008308 0.036200 6.26585 0.53483 23.60152 0.014336 -0.013185 0.006485 6.01294 8.09464 18.86273 0.022600 -0.008308 0.036200 0.28298 -0.43151 23.76787 -0.019739 -0.000641 0.005729 0.39608 7.84888 18.94412 0.028812 0.034454 0.015413 3.88821 4.51878 23.76787 -0.019739 -0.000641 0.005729 4.00132 2.89858 18.94412 0.028812 0.034454 0.015413 ----------------------------------------------------------------------------------- total drift: -0.003772 -0.000655 0.001767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5624699988 eV energy without entropy= -504.5468767601 energy(sigma->0) = -504.55467338 d Force = 0.2884809E-02[ 0.217E-02, 0.360E-02] d Energy = 0.2896641E-02-0.118E-04 d Force =-0.7552423E+01[-0.754E+01,-0.756E+01] d Ewald =-0.7552414E+01-0.853E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002897 1 .order -0.002885 -0.003597 -0.002173 (g-gl).g = 0.789E-02 g.g = 0.864E-02 gl.gl = 0.913E-02 g(Force) = 0.864E-02 g(Stress)= 0.000E+00 ortho = 0.798E-03 gamma = 0.86390 trial = 0.38563 opt step = 0.97414 (harmonic = 0.97414) maximal distance =0.00791842 next E = -504.564116 (d E = -0.00454) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1926792E-02 (-0.2065856E+00) number of electron 319.9999986 magnetization augmentation part 24.2848354 magnetization free energy = -0.499350364504E+03 energy without entropy= -0.499335212763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4050060E-02 (-0.4237045E-02) number of electron 319.9999986 magnetization augmentation part 24.2766364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 0.9471 free energy = -0.499354414564E+03 energy without entropy= -0.499337220769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1394388E-02 (-0.1508134E-03) number of electron 319.9999986 magnetization augmentation part 24.3035550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 1.1029 0.2777 free energy = -0.499355808952E+03 energy without entropy= -0.499347073023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1743814E-02 (-0.9298876E-04) number of electron 319.9999986 magnetization augmentation part 24.2804717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 2.0044 0.9733 0.2245 free energy = -0.499354065138E+03 energy without entropy= -0.499337640891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2714668E-04 (-0.4861549E-04) number of electron 319.9999986 magnetization augmentation part 24.2848124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 2.1892 0.9460 0.9460 0.2238 free energy = -0.499354037991E+03 energy without entropy= -0.499338699779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3170890E-04 (-0.4606509E-04) number of electron 319.9999986 magnetization augmentation part 24.2837950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 2.2685 1.0328 1.0328 0.2204 0.2424 free energy = -0.499354069700E+03 energy without entropy= -0.499338506957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2786950E-04 (-0.3075932E-04) number of electron 319.9999986 magnetization augmentation part 24.2838325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 2.3380 1.1568 1.1568 0.7775 0.2242 0.2114 free energy = -0.499354041831E+03 energy without entropy= -0.499338482866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7141389E-06 (-0.1131616E-05) number of electron 319.9999986 magnetization augmentation part 24.2838325 magnetization free energy = -0.499354041117E+03 energy without entropy= -0.499338605053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5687 2 -41.5687 3 -44.5420 4 -44.5420 5 -99.8403 6 -96.0072 7 -99.8403 8 -96.0068 9 -79.5901 10 -75.6941 11 -79.5901 12 -75.6940 13 -79.8429 14 -75.3285 15 -79.8429 16 -75.3286 17 -79.1852 18 -76.1382 19 -79.1852 20 -76.1380 21 -79.5349 22 -75.9543 23 -79.5349 24 -75.9544 25 -78.3569 26 -77.0695 27 -78.3569 28 -77.0696 29 -78.6753 30 -76.5373 31 -78.6753 32 -76.5373 33 -77.4833 34 -77.3978 35 -77.4833 36 -77.3977 37 -80.5479 38 -80.6203 39 -80.5479 40 -80.6203 41 -80.4606 42 -80.8022 43 -80.4606 44 -80.8022 45 -81.7204 46 -79.8037 47 -81.7204 48 -79.8037 49 -42.2998 50 -39.6270 51 -42.2998 52 -39.6271 53 -42.1004 54 -40.1285 55 -42.1004 56 -40.1285 57 -42.3907 58 -39.7995 59 -42.3907 60 -39.7995 61 -42.4187 62 -39.7193 63 -42.4187 64 -39.7193 65 -41.1700 66 -39.6410 67 -41.1700 68 -39.6410 69 -40.2282 70 -41.1504 71 -40.2283 72 -41.1503 73 -43.3753 74 -44.1716 75 -43.3753 76 -44.1716 77 -43.7926 78 -43.8036 79 -43.7926 80 -43.8036 81 -43.5202 82 -44.9066 83 -43.5202 84 -44.9066 85 -43.3820 86 -43.8047 87 -43.3820 88 -43.8047 89 -45.5637 90 -43.1795 91 -45.5637 92 -43.1795 93 -45.4727 94 -43.0790 95 -45.4727 96 -43.0790 E-fermi : -1.8366 XC(G=0): -4.3218 alpha+bet : -3.1374 Fermi energy: -1.8366075057 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2592 2.00000 3 -26.3917 2.00000 4 -26.3845 2.00000 5 -25.6043 2.00000 6 -25.5570 2.00000 7 -25.3867 2.00000 8 -25.3522 2.00000 9 -25.1989 2.00000 10 -25.0299 2.00000 11 -24.9240 2.00000 12 -24.9074 2.00000 13 -24.4649 2.00000 14 -24.4575 2.00000 15 -24.4267 2.00000 16 -24.4070 2.00000 17 -24.1379 2.00000 18 -24.1103 2.00000 19 -24.0922 2.00000 20 -24.0653 2.00000 21 -23.9437 2.00000 22 -23.8256 2.00000 23 -23.4078 2.00000 24 -23.3943 2.00000 25 -23.1199 2.00000 26 -23.1043 2.00000 27 -22.1872 2.00000 28 -22.1797 2.00000 29 -21.8432 2.00000 30 -21.8418 2.00000 31 -21.5896 2.00000 32 -21.5071 2.00000 33 -21.2223 2.00000 34 -21.1315 2.00000 35 -20.3431 2.00000 36 -20.3199 2.00000 37 -20.2774 2.00000 38 -20.2402 2.00000 39 -20.1040 2.00000 40 -20.0109 2.00000 41 -14.6191 2.00000 42 -14.2929 2.00000 43 -14.2736 2.00000 44 -14.1869 2.00000 45 -13.6271 2.00000 46 -13.4681 2.00000 47 -13.2702 2.00000 48 -13.1969 2.00000 49 -13.1279 2.00000 50 -12.8341 2.00000 51 -12.7694 2.00000 52 -12.6338 2.00000 53 -12.5434 2.00000 54 -12.5083 2.00000 55 -11.8725 2.00000 56 -11.6996 2.00000 57 -11.5599 2.00000 58 -11.4479 2.00000 59 -11.3720 2.00000 60 -11.3340 2.00000 61 -11.2719 2.00000 62 -11.2154 2.00000 63 -11.1323 2.00000 64 -10.9663 2.00000 65 -10.8250 2.00000 66 -10.7891 2.00000 67 -10.6031 2.00000 68 -10.5848 2.00000 69 -10.4404 2.00000 70 -10.3226 2.00000 71 -10.1966 2.00000 72 -10.0744 2.00000 73 -10.0128 2.00000 74 -9.9679 2.00000 75 -9.9265 2.00000 76 -9.8913 2.00000 77 -9.8821 2.00000 78 -9.7535 2.00000 79 -9.6266 2.00000 80 -9.5855 2.00000 81 -9.5622 2.00000 82 -9.4846 2.00000 83 -9.4240 2.00000 84 -9.3872 2.00000 85 -9.1536 2.00000 86 -8.6632 2.00000 87 -8.6447 2.00000 88 -8.4952 2.00000 89 -8.4839 2.00000 90 -8.3730 2.00000 91 -8.3359 2.00000 92 -8.2894 2.00000 93 -8.2224 2.00000 94 -8.1835 2.00000 95 -8.1493 2.00000 96 -8.1254 2.00000 97 -8.0151 2.00000 98 -7.9810 2.00000 99 -7.8786 2.00000 100 -7.7957 2.00000 101 -7.7722 2.00000 102 -7.7641 2.00000 103 -7.7037 2.00000 104 -7.7028 2.00000 105 -7.6353 2.00000 106 -7.6306 2.00000 107 -7.6158 2.00000 108 -7.5564 2.00000 109 -7.5447 2.00000 110 -7.5002 2.00000 111 -7.4817 2.00000 112 -7.4571 2.00000 113 -7.4515 2.00000 114 -7.2380 2.00000 115 -7.0943 2.00000 116 -6.9446 2.00000 117 -6.7933 2.00000 118 -6.7670 2.00000 119 -6.7044 2.00000 120 -6.6962 2.00000 121 -6.6298 2.00000 122 -6.5962 2.00000 123 -6.5210 2.00000 124 -6.4212 2.00000 125 -6.2849 2.00000 126 -6.0868 2.00000 127 -6.0305 2.00000 128 -5.9649 2.00000 129 -5.8963 2.00000 130 -5.8948 2.00000 131 -5.8555 2.00000 132 -5.7739 2.00000 133 -5.4783 2.00000 134 -5.4024 2.00000 135 -5.2313 2.00000 136 -5.2175 2.00000 137 -4.9962 2.00000 138 -4.9494 2.00000 139 -4.8769 2.00000 140 -4.7240 2.00000 141 -4.5712 2.00000 142 -4.4420 2.00000 143 -4.3983 2.00000 144 -4.3168 2.00000 145 -4.2255 2.00000 146 -4.1690 2.00000 147 -3.9409 2.00000 148 -3.9092 2.00000 149 -3.7715 2.00000 150 -3.7706 2.00000 151 -3.6746 2.00000 152 -3.6711 2.00000 153 -3.4594 2.00000 154 -3.3973 2.00000 155 -2.4708 2.00000 156 -2.3897 2.00000 157 -2.2128 2.00000 158 -2.1250 2.00000 159 -1.9138 1.97108 160 -1.8820 1.80071 161 -1.8304 0.86174 162 -0.6382 0.00000 163 -0.0794 0.00000 164 -0.0325 0.00000 165 0.6529 0.00000 166 0.9934 0.00000 167 1.4276 0.00000 168 1.5470 0.00000 169 1.7153 0.00000 170 1.8023 0.00000 171 2.0455 0.00000 172 2.1379 0.00000 173 2.4073 0.00000 174 2.4695 0.00000 175 2.6673 0.00000 176 2.6735 0.00000 177 2.7840 0.00000 178 2.8603 0.00000 179 2.9874 0.00000 180 3.0678 0.00000 181 3.0791 0.00000 182 3.1703 0.00000 183 3.1826 0.00000 184 3.3523 0.00000 185 3.3613 0.00000 186 3.4948 0.00000 187 3.5163 0.00000 188 3.6010 0.00000 189 3.6263 0.00000 190 3.7884 0.00000 191 3.8111 0.00000 192 4.0036 0.00000 193 4.0326 0.00000 194 4.1587 0.00000 195 4.2087 0.00000 196 4.2263 0.00000 197 4.2707 0.00000 198 4.3732 0.00000 199 4.4865 0.00000 200 4.5289 0.00000 201 4.6264 0.00000 202 4.7310 0.00000 203 4.9317 0.00000 204 4.9450 0.00000 205 4.9809 0.00000 206 5.0258 0.00000 207 5.0978 0.00000 208 5.1928 0.00000 209 5.3133 0.00000 210 5.3462 0.00000 211 5.3808 0.00000 212 5.3979 0.00000 213 5.4896 0.00000 214 5.5755 0.00000 215 5.5837 0.00000 216 5.6318 0.00000 217 5.6697 0.00000 218 5.7096 0.00000 219 5.7886 0.00000 220 5.8174 0.00000 221 5.8496 0.00000 222 5.9176 0.00000 223 5.9394 0.00000 224 5.9934 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2612 2.00000 3 -26.3897 2.00000 4 -26.3861 2.00000 5 -25.5930 2.00000 6 -25.5693 2.00000 7 -25.3800 2.00000 8 -25.3630 2.00000 9 -25.1589 2.00000 10 -25.0701 2.00000 11 -24.9344 2.00000 12 -24.9246 2.00000 13 -24.5095 2.00000 14 -24.5033 2.00000 15 -24.4211 2.00000 16 -24.4112 2.00000 17 -24.1709 2.00000 18 -24.1669 2.00000 19 -24.0039 2.00000 20 -23.9807 2.00000 21 -23.8902 2.00000 22 -23.8198 2.00000 23 -23.4079 2.00000 24 -23.4011 2.00000 25 -23.1146 2.00000 26 -23.1066 2.00000 27 -22.1830 2.00000 28 -22.1789 2.00000 29 -21.8675 2.00000 30 -21.8651 2.00000 31 -21.5493 2.00000 32 -21.5070 2.00000 33 -21.1962 2.00000 34 -21.1536 2.00000 35 -20.3261 2.00000 36 -20.3163 2.00000 37 -20.2888 2.00000 38 -20.2678 2.00000 39 -20.0727 2.00000 40 -20.0270 2.00000 41 -14.5939 2.00000 42 -14.4095 2.00000 43 -14.2852 2.00000 44 -14.2778 2.00000 45 -13.6209 2.00000 46 -13.5293 2.00000 47 -13.2637 2.00000 48 -13.2118 2.00000 49 -12.9754 2.00000 50 -12.9519 2.00000 51 -12.8559 2.00000 52 -12.7550 2.00000 53 -12.5227 2.00000 54 -12.3636 2.00000 55 -11.8251 2.00000 56 -11.7816 2.00000 57 -11.4825 2.00000 58 -11.4512 2.00000 59 -11.2673 2.00000 60 -11.2452 2.00000 61 -11.1636 2.00000 62 -11.1456 2.00000 63 -11.0453 2.00000 64 -10.9363 2.00000 65 -10.8121 2.00000 66 -10.7076 2.00000 67 -10.6844 2.00000 68 -10.5953 2.00000 69 -10.4743 2.00000 70 -10.3976 2.00000 71 -10.1380 2.00000 72 -10.0403 2.00000 73 -9.9836 2.00000 74 -9.9668 2.00000 75 -9.9532 2.00000 76 -9.8866 2.00000 77 -9.7890 2.00000 78 -9.7664 2.00000 79 -9.7073 2.00000 80 -9.6513 2.00000 81 -9.5285 2.00000 82 -9.4471 2.00000 83 -9.4361 2.00000 84 -9.3542 2.00000 85 -9.1128 2.00000 86 -8.8238 2.00000 87 -8.6109 2.00000 88 -8.5101 2.00000 89 -8.4844 2.00000 90 -8.3949 2.00000 91 -8.3476 2.00000 92 -8.3128 2.00000 93 -8.2096 2.00000 94 -8.1832 2.00000 95 -8.0892 2.00000 96 -8.0696 2.00000 97 -7.9705 2.00000 98 -7.9519 2.00000 99 -7.9253 2.00000 100 -7.8930 2.00000 101 -7.8345 2.00000 102 -7.8248 2.00000 103 -7.7601 2.00000 104 -7.7247 2.00000 105 -7.6933 2.00000 106 -7.6021 2.00000 107 -7.5959 2.00000 108 -7.5564 2.00000 109 -7.5240 2.00000 110 -7.5170 2.00000 111 -7.4596 2.00000 112 -7.4431 2.00000 113 -7.4153 2.00000 114 -7.3549 2.00000 115 -7.0099 2.00000 116 -6.9754 2.00000 117 -6.7922 2.00000 118 -6.7707 2.00000 119 -6.6844 2.00000 120 -6.6619 2.00000 121 -6.6511 2.00000 122 -6.6162 2.00000 123 -6.4021 2.00000 124 -6.3925 2.00000 125 -6.2400 2.00000 126 -6.1280 2.00000 127 -6.0876 2.00000 128 -6.0710 2.00000 129 -5.9023 2.00000 130 -5.8980 2.00000 131 -5.8723 2.00000 132 -5.8707 2.00000 133 -5.5057 2.00000 134 -5.4488 2.00000 135 -5.2206 2.00000 136 -5.2012 2.00000 137 -4.9926 2.00000 138 -4.9751 2.00000 139 -4.8665 2.00000 140 -4.7946 2.00000 141 -4.5308 2.00000 142 -4.4771 2.00000 143 -4.3395 2.00000 144 -4.3005 2.00000 145 -4.2359 2.00000 146 -4.2270 2.00000 147 -3.9298 2.00000 148 -3.9265 2.00000 149 -3.7627 2.00000 150 -3.7525 2.00000 151 -3.6902 2.00000 152 -3.6871 2.00000 153 -3.4339 2.00000 154 -3.4015 2.00000 155 -2.4424 2.00000 156 -2.4028 2.00000 157 -2.1872 2.00000 158 -2.1442 2.00000 159 -1.9121 1.96729 160 -1.8962 1.90799 161 -1.4858 0.00000 162 -0.7285 0.00000 163 -0.0756 0.00000 164 0.2427 0.00000 165 0.4132 0.00000 166 0.8431 0.00000 167 1.1102 0.00000 168 1.4791 0.00000 169 1.5643 0.00000 170 1.8810 0.00000 171 2.1380 0.00000 172 2.3102 0.00000 173 2.3921 0.00000 174 2.5424 0.00000 175 2.6313 0.00000 176 2.7246 0.00000 177 2.8466 0.00000 178 2.8638 0.00000 179 3.0956 0.00000 180 3.1336 0.00000 181 3.2342 0.00000 182 3.2713 0.00000 183 3.3152 0.00000 184 3.3759 0.00000 185 3.3822 0.00000 186 3.4040 0.00000 187 3.5309 0.00000 188 3.6741 0.00000 189 3.7837 0.00000 190 3.8217 0.00000 191 3.8246 0.00000 192 3.9230 0.00000 193 4.0356 0.00000 194 4.1102 0.00000 195 4.1604 0.00000 196 4.3316 0.00000 197 4.4710 0.00000 198 4.4826 0.00000 199 4.5121 0.00000 200 4.5836 0.00000 201 4.6508 0.00000 202 4.7039 0.00000 203 4.7925 0.00000 204 4.8249 0.00000 205 4.8282 0.00000 206 4.9985 0.00000 207 5.0601 0.00000 208 5.1531 0.00000 209 5.1741 0.00000 210 5.2485 0.00000 211 5.3915 0.00000 212 5.4233 0.00000 213 5.4643 0.00000 214 5.4995 0.00000 215 5.5603 0.00000 216 5.5988 0.00000 217 5.6649 0.00000 218 5.7695 0.00000 219 5.7922 0.00000 220 5.8031 0.00000 221 5.8965 0.00000 222 5.9215 0.00000 223 5.9749 0.00000 224 6.0758 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2676 2.00000 2 -28.2676 2.00000 3 -26.3881 2.00000 4 -26.3881 2.00000 5 -25.5776 2.00000 6 -25.5776 2.00000 7 -25.3929 2.00000 8 -25.3929 2.00000 9 -25.0756 2.00000 10 -25.0756 2.00000 11 -24.9365 2.00000 12 -24.9365 2.00000 13 -24.4619 2.00000 14 -24.4619 2.00000 15 -24.4170 2.00000 16 -24.4169 2.00000 17 -24.1318 2.00000 18 -24.1318 2.00000 19 -24.0754 2.00000 20 -24.0754 2.00000 21 -23.8762 2.00000 22 -23.8762 2.00000 23 -23.4014 2.00000 24 -23.4014 2.00000 25 -23.1128 2.00000 26 -23.1128 2.00000 27 -22.1838 2.00000 28 -22.1837 2.00000 29 -21.8430 2.00000 30 -21.8430 2.00000 31 -21.5471 2.00000 32 -21.5470 2.00000 33 -21.1803 2.00000 34 -21.1803 2.00000 35 -20.3290 2.00000 36 -20.3289 2.00000 37 -20.2588 2.00000 38 -20.2588 2.00000 39 -20.0570 2.00000 40 -20.0569 2.00000 41 -14.4598 2.00000 42 -14.4598 2.00000 43 -14.2817 2.00000 44 -14.2817 2.00000 45 -13.3938 2.00000 46 -13.3938 2.00000 47 -13.2858 2.00000 48 -13.2858 2.00000 49 -13.0013 2.00000 50 -13.0013 2.00000 51 -12.7318 2.00000 52 -12.7318 2.00000 53 -12.5879 2.00000 54 -12.5879 2.00000 55 -11.6718 2.00000 56 -11.6718 2.00000 57 -11.5284 2.00000 58 -11.5284 2.00000 59 -11.3534 2.00000 60 -11.3534 2.00000 61 -11.2251 2.00000 62 -11.2251 2.00000 63 -11.0654 2.00000 64 -11.0654 2.00000 65 -10.7634 2.00000 66 -10.7633 2.00000 67 -10.6286 2.00000 68 -10.6286 2.00000 69 -10.5311 2.00000 70 -10.5311 2.00000 71 -10.0934 2.00000 72 -10.0934 2.00000 73 -9.9979 2.00000 74 -9.9979 2.00000 75 -9.8659 2.00000 76 -9.8659 2.00000 77 -9.6749 2.00000 78 -9.6749 2.00000 79 -9.6292 2.00000 80 -9.6292 2.00000 81 -9.5712 2.00000 82 -9.5712 2.00000 83 -9.4515 2.00000 84 -9.4515 2.00000 85 -8.9668 2.00000 86 -8.9668 2.00000 87 -8.5292 2.00000 88 -8.5292 2.00000 89 -8.4019 2.00000 90 -8.4019 2.00000 91 -8.2997 2.00000 92 -8.2997 2.00000 93 -8.2474 2.00000 94 -8.2474 2.00000 95 -8.0948 2.00000 96 -8.0948 2.00000 97 -7.9911 2.00000 98 -7.9911 2.00000 99 -7.8484 2.00000 100 -7.8484 2.00000 101 -7.7878 2.00000 102 -7.7878 2.00000 103 -7.6551 2.00000 104 -7.6551 2.00000 105 -7.5985 2.00000 106 -7.5985 2.00000 107 -7.5580 2.00000 108 -7.5580 2.00000 109 -7.5417 2.00000 110 -7.5417 2.00000 111 -7.5102 2.00000 112 -7.5102 2.00000 113 -7.3602 2.00000 114 -7.3602 2.00000 115 -7.0729 2.00000 116 -7.0728 2.00000 117 -6.8378 2.00000 118 -6.8378 2.00000 119 -6.6549 2.00000 120 -6.6549 2.00000 121 -6.6238 2.00000 122 -6.6238 2.00000 123 -6.4417 2.00000 124 -6.4417 2.00000 125 -6.1333 2.00000 126 -6.1333 2.00000 127 -6.0290 2.00000 128 -6.0290 2.00000 129 -5.9005 2.00000 130 -5.9005 2.00000 131 -5.8149 2.00000 132 -5.8149 2.00000 133 -5.4257 2.00000 134 -5.4257 2.00000 135 -5.2336 2.00000 136 -5.2336 2.00000 137 -4.9720 2.00000 138 -4.9719 2.00000 139 -4.7832 2.00000 140 -4.7832 2.00000 141 -4.5014 2.00000 142 -4.5014 2.00000 143 -4.3505 2.00000 144 -4.3505 2.00000 145 -4.2339 2.00000 146 -4.2339 2.00000 147 -3.9255 2.00000 148 -3.9255 2.00000 149 -3.7452 2.00000 150 -3.7452 2.00000 151 -3.7025 2.00000 152 -3.7024 2.00000 153 -3.4232 2.00000 154 -3.4232 2.00000 155 -2.4252 2.00000 156 -2.4251 2.00000 157 -2.1684 2.00000 158 -2.1684 2.00000 159 -1.9011 1.93199 160 -1.9011 1.93181 161 -1.4344 0.00000 162 -1.4344 0.00000 163 0.3198 0.00000 164 0.3198 0.00000 165 1.0254 0.00000 166 1.0254 0.00000 167 1.1412 0.00000 168 1.1412 0.00000 169 1.6219 0.00000 170 1.6219 0.00000 171 1.9308 0.00000 172 1.9308 0.00000 173 2.4163 0.00000 174 2.4163 0.00000 175 2.7760 0.00000 176 2.7760 0.00000 177 2.9084 0.00000 178 2.9084 0.00000 179 3.1403 0.00000 180 3.1403 0.00000 181 3.1807 0.00000 182 3.1807 0.00000 183 3.2753 0.00000 184 3.2753 0.00000 185 3.4090 0.00000 186 3.4090 0.00000 187 3.6167 0.00000 188 3.6167 0.00000 189 3.7235 0.00000 190 3.7236 0.00000 191 3.9521 0.00000 192 3.9521 0.00000 193 4.2309 0.00000 194 4.2309 0.00000 195 4.2590 0.00000 196 4.2590 0.00000 197 4.3605 0.00000 198 4.3605 0.00000 199 4.4467 0.00000 200 4.4467 0.00000 201 4.6954 0.00000 202 4.6955 0.00000 203 4.7953 0.00000 204 4.7954 0.00000 205 4.9332 0.00000 206 4.9332 0.00000 207 5.0255 0.00000 208 5.0255 0.00000 209 5.0914 0.00000 210 5.0914 0.00000 211 5.2943 0.00000 212 5.2943 0.00000 213 5.4463 0.00000 214 5.4464 0.00000 215 5.6200 0.00000 216 5.6200 0.00000 217 5.6921 0.00000 218 5.6921 0.00000 219 5.7036 0.00000 220 5.7037 0.00000 221 5.8435 0.00000 222 5.8435 0.00000 223 5.9041 0.00000 224 5.9041 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2664 2.00000 2 -28.2645 2.00000 3 -26.3883 2.00000 4 -26.3875 2.00000 5 -25.5884 2.00000 6 -25.5604 2.00000 7 -25.4003 2.00000 8 -25.3967 2.00000 9 -25.0752 2.00000 10 -25.0620 2.00000 11 -24.9783 2.00000 12 -24.9253 2.00000 13 -24.5168 2.00000 14 -24.5085 2.00000 15 -24.4165 2.00000 16 -24.4159 2.00000 17 -24.1732 2.00000 18 -24.1662 2.00000 19 -24.0122 2.00000 20 -23.9609 2.00000 21 -23.8890 2.00000 22 -23.8253 2.00000 23 -23.4048 2.00000 24 -23.4039 2.00000 25 -23.1179 2.00000 26 -23.1037 2.00000 27 -22.1820 2.00000 28 -22.1802 2.00000 29 -21.8736 2.00000 30 -21.8623 2.00000 31 -21.5418 2.00000 32 -21.5047 2.00000 33 -21.2072 2.00000 34 -21.1485 2.00000 35 -20.3262 2.00000 36 -20.3181 2.00000 37 -20.2856 2.00000 38 -20.2712 2.00000 39 -20.0684 2.00000 40 -20.0291 2.00000 41 -14.5520 2.00000 42 -14.4853 2.00000 43 -14.2881 2.00000 44 -14.2762 2.00000 45 -13.5637 2.00000 46 -13.3620 2.00000 47 -13.2838 2.00000 48 -13.2776 2.00000 49 -13.0636 2.00000 50 -13.0085 2.00000 51 -12.8336 2.00000 52 -12.7757 2.00000 53 -12.5440 2.00000 54 -12.4040 2.00000 55 -11.7036 2.00000 56 -11.6361 2.00000 57 -11.5156 2.00000 58 -11.5121 2.00000 59 -11.3543 2.00000 60 -11.2184 2.00000 61 -11.1976 2.00000 62 -11.1198 2.00000 63 -10.9798 2.00000 64 -10.9796 2.00000 65 -10.8085 2.00000 66 -10.7219 2.00000 67 -10.7169 2.00000 68 -10.5968 2.00000 69 -10.4918 2.00000 70 -10.4398 2.00000 71 -10.0725 2.00000 72 -10.0169 2.00000 73 -9.9843 2.00000 74 -9.9621 2.00000 75 -9.9321 2.00000 76 -9.8993 2.00000 77 -9.7908 2.00000 78 -9.7079 2.00000 79 -9.7037 2.00000 80 -9.5846 2.00000 81 -9.5834 2.00000 82 -9.5030 2.00000 83 -9.4389 2.00000 84 -9.3525 2.00000 85 -9.0393 2.00000 86 -9.0246 2.00000 87 -8.6243 2.00000 88 -8.5006 2.00000 89 -8.4302 2.00000 90 -8.4063 2.00000 91 -8.3947 2.00000 92 -8.3111 2.00000 93 -8.1762 2.00000 94 -8.1502 2.00000 95 -8.1328 2.00000 96 -8.0522 2.00000 97 -8.0017 2.00000 98 -7.9695 2.00000 99 -7.9263 2.00000 100 -7.8901 2.00000 101 -7.8102 2.00000 102 -7.7565 2.00000 103 -7.7061 2.00000 104 -7.6745 2.00000 105 -7.6289 2.00000 106 -7.6280 2.00000 107 -7.5653 2.00000 108 -7.5645 2.00000 109 -7.5166 2.00000 110 -7.5134 2.00000 111 -7.4651 2.00000 112 -7.4471 2.00000 113 -7.4106 2.00000 114 -7.3682 2.00000 115 -7.1210 2.00000 116 -7.0553 2.00000 117 -6.8696 2.00000 118 -6.7848 2.00000 119 -6.6603 2.00000 120 -6.6431 2.00000 121 -6.6247 2.00000 122 -6.5668 2.00000 123 -6.4587 2.00000 124 -6.2943 2.00000 125 -6.2075 2.00000 126 -6.1619 2.00000 127 -6.1301 2.00000 128 -6.0784 2.00000 129 -5.9164 2.00000 130 -5.8981 2.00000 131 -5.8686 2.00000 132 -5.8626 2.00000 133 -5.5294 2.00000 134 -5.4056 2.00000 135 -5.2039 2.00000 136 -5.2016 2.00000 137 -4.9788 2.00000 138 -4.9777 2.00000 139 -4.8416 2.00000 140 -4.8319 2.00000 141 -4.5253 2.00000 142 -4.4806 2.00000 143 -4.3590 2.00000 144 -4.3023 2.00000 145 -4.2368 2.00000 146 -4.2111 2.00000 147 -3.9364 2.00000 148 -3.9150 2.00000 149 -3.7847 2.00000 150 -3.7350 2.00000 151 -3.7169 2.00000 152 -3.6790 2.00000 153 -3.4200 2.00000 154 -3.4047 2.00000 155 -2.4579 2.00000 156 -2.3987 2.00000 157 -2.1875 2.00000 158 -2.1353 2.00000 159 -1.9034 1.94113 160 -1.9018 1.93492 161 -1.1765 0.00000 162 -1.1260 0.00000 163 -0.1594 0.00000 164 0.0118 0.00000 165 0.7695 0.00000 166 0.9631 0.00000 167 1.2736 0.00000 168 1.5861 0.00000 169 1.7662 0.00000 170 1.8378 0.00000 171 1.9907 0.00000 172 2.0407 0.00000 173 2.4915 0.00000 174 2.5331 0.00000 175 2.5884 0.00000 176 2.7443 0.00000 177 2.8015 0.00000 178 2.8632 0.00000 179 2.9996 0.00000 180 3.0554 0.00000 181 3.2078 0.00000 182 3.2522 0.00000 183 3.3098 0.00000 184 3.3540 0.00000 185 3.3928 0.00000 186 3.4095 0.00000 187 3.5543 0.00000 188 3.6127 0.00000 189 3.6646 0.00000 190 3.7476 0.00000 191 3.8592 0.00000 192 3.8946 0.00000 193 4.0384 0.00000 194 4.1861 0.00000 195 4.2955 0.00000 196 4.3320 0.00000 197 4.4015 0.00000 198 4.4832 0.00000 199 4.5098 0.00000 200 4.5284 0.00000 201 4.7104 0.00000 202 4.8069 0.00000 203 4.8171 0.00000 204 4.9072 0.00000 205 4.9496 0.00000 206 5.0095 0.00000 207 5.0523 0.00000 208 5.0925 0.00000 209 5.2375 0.00000 210 5.2786 0.00000 211 5.3657 0.00000 212 5.3712 0.00000 213 5.4623 0.00000 214 5.4984 0.00000 215 5.5338 0.00000 216 5.5883 0.00000 217 5.6640 0.00000 218 5.6704 0.00000 219 5.7353 0.00000 220 5.7815 0.00000 221 5.7973 0.00000 222 5.8836 0.00000 223 5.9177 0.00000 224 5.9629 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.001 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.026 -0.001 0.005 -0.004 0.008 0.010 -0.010 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.004 0.004 -0.010 -0.001 -0.001 -0.002 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.026 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.002 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.21009 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78605.68141 78769.92454-85277.42923 -311.78579 562.84340 111.00722 Hartree 83417.64853 83671.42923-77709.00171 -121.76461 259.79714 86.29942 E(xc) -1469.88158 -1470.32906 -1472.68051 -1.05177 1.59838 0.17776 Local ************************158649.53381 386.00605 -746.42663 -197.94574 n-local -844.37805 -838.36280 -852.25392 -2.20073 2.24491 0.83338 augment 206.42675 211.29215 218.22068 3.02569 -5.05672 0.16493 Kinetic 6058.44584 6114.76870 6233.38757 47.38400 -74.69305 0.11844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69497 -6.74658 -5.80263 0.04397 0.16164 -0.04502 ------------------------------------------------------------------------------------- Total 2.09819 -2.95943 -3.28730 -0.34319 0.46907 0.61040 in kB 1.81116 -2.55459 -2.83761 -0.29625 0.40490 0.52690 external pressure = -1.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.407E+01 -.956E+00 0.148E+03 -.318E+01 0.111E+01 -.149E+03 -.922E+00 -.197E+00 0.140E+01 0.305E-03 0.929E-04 0.920E-03 0.407E+01 -.956E+00 0.148E+03 -.318E+01 0.111E+01 -.149E+03 -.922E+00 -.197E+00 0.140E+01 0.258E-03 0.360E-03 0.943E-03 0.331E+01 -.118E+01 -.280E+03 -.356E+01 0.738E+00 0.279E+03 0.234E+00 0.446E+00 0.130E+01 0.157E-03 -.132E-03 0.201E-02 0.331E+01 -.118E+01 -.280E+03 -.356E+01 0.738E+00 0.279E+03 0.234E+00 0.446E+00 0.130E+01 0.157E-03 -.125E-03 0.201E-02 -.490E+01 -.124E+02 -.288E+03 0.405E+01 0.139E+02 0.283E+03 0.842E+00 -.167E+01 0.548E+01 -.261E-03 0.161E-02 0.546E-02 0.545E+01 0.764E+01 0.992E+03 -.697E+01 -.995E+01 -.998E+03 0.150E+01 0.236E+01 0.637E+01 -.983E-04 -.581E-03 0.136E-02 -.490E+01 -.124E+02 -.288E+03 0.405E+01 0.139E+02 0.283E+03 0.842E+00 -.167E+01 0.548E+01 -.249E-03 0.167E-02 0.551E-02 0.545E+01 0.764E+01 0.992E+03 -.697E+01 -.995E+01 -.998E+03 0.150E+01 0.236E+01 0.637E+01 -.996E-04 -.610E-03 0.998E-03 -.186E+03 0.109E+03 -.204E+03 0.222E+03 -.130E+03 0.196E+03 -.355E+02 0.214E+02 0.818E+01 0.165E-02 -.241E-03 0.462E-02 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.148E-02 -.317E-02 -.714E-03 -.186E+03 0.109E+03 -.204E+03 0.222E+03 -.130E+03 0.196E+03 -.355E+02 0.214E+02 0.818E+01 0.165E-02 -.265E-03 0.454E-02 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.226E-02 -.143E-02 -.780E-03 -.338E+02 -.103E+03 -.824E+03 0.375E+02 0.116E+03 0.855E+03 -.366E+01 -.132E+02 -.319E+02 0.628E-03 0.661E-03 0.292E-02 -.179E+01 0.220E+03 0.127E+04 0.206E+01 -.259E+03 -.131E+04 -.281E+00 0.389E+02 0.373E+02 -.745E-03 -.946E-03 -.882E-03 -.338E+02 -.103E+03 -.824E+03 0.375E+02 0.116E+03 0.855E+03 -.366E+01 -.132E+02 -.319E+02 0.630E-03 0.694E-03 0.293E-02 -.179E+01 0.220E+03 0.127E+04 0.206E+01 -.259E+03 -.131E+04 -.281E+00 0.389E+02 0.373E+02 -.893E-03 0.869E-03 0.841E-03 0.558E+01 -.186E+03 0.858E+02 -.741E+01 0.222E+03 -.121E+03 0.185E+01 -.361E+02 0.351E+02 0.202E-02 -.280E-03 0.410E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.595E+01 0.138E+02 -.298E+02 -.450E-03 -.144E-03 0.631E-02 0.558E+01 -.186E+03 0.858E+02 -.741E+01 0.222E+03 -.121E+03 0.185E+01 -.361E+02 0.351E+02 0.205E-02 -.115E-03 0.410E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.595E+01 0.138E+02 -.298E+02 -.171E-03 0.608E-03 0.552E-02 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.327E+02 0.270E+02 0.469E+01 -.247E-03 0.325E-02 0.364E-02 -.247E+03 -.922E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.181E+02 0.651E+01 0.369E-03 -.154E-03 -.368E-04 0.176E+03 0.144E+03 -.260E+03 -.209E+03 -.171E+03 0.256E+03 0.327E+02 0.270E+02 0.469E+01 -.228E-03 0.326E-02 0.373E-02 -.247E+03 -.922E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.181E+02 0.651E+01 -.943E-03 -.104E-02 -.204E-03 -.212E+02 -.227E+02 0.231E+03 0.124E+02 0.238E+02 -.270E+03 0.879E+01 -.105E+01 0.387E+02 -.289E-02 0.953E-03 0.756E-02 0.243E+02 0.376E+02 0.578E+03 -.177E+02 -.476E+02 -.551E+03 -.669E+01 0.100E+02 -.269E+02 0.996E-03 -.356E-02 0.122E-02 -.212E+02 -.227E+02 0.231E+03 0.124E+02 0.238E+02 -.270E+03 0.879E+01 -.105E+01 0.387E+02 -.279E-02 0.123E-02 0.738E-02 0.243E+02 0.376E+02 0.578E+03 -.177E+02 -.476E+02 -.551E+03 -.669E+01 0.100E+02 -.269E+02 0.377E-03 -.235E-02 0.140E-02 -.318E+02 0.317E+02 0.630E+02 0.695E+02 -.463E+02 -.477E+02 -.377E+02 0.146E+02 -.153E+02 -.504E-02 0.310E-02 0.171E-02 0.520E+02 -.593E+02 0.784E+03 -.781E+02 0.706E+02 -.777E+03 0.262E+02 -.113E+02 -.708E+01 -.523E-03 0.168E-02 0.715E-02 -.318E+02 0.317E+02 0.630E+02 0.695E+02 -.463E+02 -.477E+02 -.377E+02 0.146E+02 -.153E+02 -.493E-02 0.276E-02 0.184E-02 0.520E+02 -.593E+02 0.784E+03 -.781E+02 0.706E+02 -.777E+03 0.262E+02 -.113E+02 -.708E+01 -.105E-02 0.196E-03 0.718E-02 0.476E+02 -.229E+02 0.193E+03 -.683E+02 0.390E+02 -.166E+03 0.207E+02 -.160E+02 -.275E+02 -.114E-02 -.338E-02 0.652E-02 -.509E+02 -.686E+01 0.500E+03 0.357E+02 -.850E+01 -.475E+03 0.152E+02 0.154E+02 -.245E+02 -.287E-03 0.601E-03 0.192E-02 0.476E+02 -.229E+02 0.193E+03 -.683E+02 0.390E+02 -.166E+03 0.207E+02 -.160E+02 -.275E+02 -.111E-02 -.299E-02 0.711E-02 -.509E+02 -.686E+01 0.500E+03 0.357E+02 -.850E+01 -.475E+03 0.152E+02 0.154E+02 -.245E+02 -.845E-03 0.622E-03 0.135E-02 0.632E+01 -.297E+01 -.748E+03 -.231E+02 0.429E+01 0.775E+03 0.167E+02 -.129E+01 -.272E+02 0.530E-02 0.774E-04 0.336E-02 0.992E+01 0.451E+01 -.108E+04 -.261E+02 0.161E+02 0.110E+04 0.162E+02 -.206E+02 -.271E+02 0.885E-03 -.652E-03 0.878E-02 0.632E+01 -.297E+01 -.748E+03 -.231E+02 0.429E+01 0.775E+03 0.167E+02 -.129E+01 -.272E+02 0.531E-02 0.101E-03 0.335E-02 0.992E+01 0.451E+01 -.108E+04 -.261E+02 0.161E+02 0.110E+04 0.162E+02 -.206E+02 -.271E+02 0.886E-03 -.644E-03 0.879E-02 0.829E+01 0.307E+01 -.809E+03 0.588E+01 -.971E+00 0.837E+03 -.142E+02 -.209E+01 -.279E+02 -.278E-03 0.162E-02 0.696E-02 -.305E+02 0.118E+02 -.105E+04 0.669E+02 -.253E+01 0.106E+04 -.363E+02 -.921E+01 -.550E+01 0.113E-02 -.262E-02 0.421E-02 0.829E+01 0.307E+01 -.809E+03 0.588E+01 -.971E+00 0.837E+03 -.142E+02 -.209E+01 -.279E+02 -.275E-03 0.160E-02 0.698E-02 -.305E+02 0.118E+02 -.105E+04 0.669E+02 -.253E+01 0.106E+04 -.363E+02 -.921E+01 -.550E+01 0.113E-02 -.263E-02 0.419E-02 -.109E+02 -.413E+02 -.109E+04 0.239E+02 0.511E+02 0.105E+04 -.131E+02 -.982E+01 0.381E+02 0.219E-02 -.663E-02 0.742E-02 0.615E+01 -.123E+01 -.432E+03 -.577E+01 0.103E+02 0.459E+03 -.449E+00 -.908E+01 -.272E+02 0.426E-02 -.120E-02 0.394E-02 -.109E+02 -.413E+02 -.109E+04 0.239E+02 0.511E+02 0.105E+04 -.131E+02 -.982E+01 0.381E+02 0.219E-02 -.663E-02 0.742E-02 0.615E+01 -.123E+01 -.432E+03 -.577E+01 0.103E+02 0.459E+03 -.449E+00 -.908E+01 -.272E+02 0.426E-02 -.124E-02 0.388E-02 0.119E+02 -.455E+02 -.286E+02 -.142E+02 0.511E+02 0.343E+02 0.229E+01 -.557E+01 -.570E+01 0.126E-03 -.162E-03 0.689E-03 0.267E+01 0.184E+02 0.173E+03 -.748E+00 -.216E+02 -.178E+03 -.191E+01 0.316E+01 0.504E+01 -.121E-03 -.635E-04 0.459E-03 0.119E+02 -.455E+02 -.286E+02 -.142E+02 0.511E+02 0.343E+02 0.229E+01 -.557E+01 -.570E+01 0.130E-03 -.145E-03 0.658E-03 0.267E+01 0.184E+02 0.173E+03 -.748E+00 -.216E+02 -.178E+03 -.191E+01 0.316E+01 0.504E+01 -.300E-03 0.177E-03 0.529E-03 -.458E+02 0.333E+02 -.182E+01 0.514E+02 -.384E+02 0.524E+01 -.556E+01 0.504E+01 -.337E+01 -.800E-06 -.194E-04 0.942E-03 0.369E+02 -.207E+02 0.127E+03 -.416E+02 0.255E+02 -.128E+03 0.478E+01 -.482E+01 0.181E+01 -.132E-03 -.114E-03 0.403E-03 -.458E+02 0.333E+02 -.182E+01 0.514E+02 -.384E+02 0.524E+01 -.556E+01 0.504E+01 -.337E+01 0.181E-04 0.297E-04 0.922E-03 0.369E+02 -.207E+02 0.127E+03 -.416E+02 0.255E+02 -.128E+03 0.478E+01 -.482E+01 0.181E+01 -.253E-03 0.183E-03 0.304E-03 0.557E+02 0.421E+02 0.581E+02 -.617E+02 -.466E+02 -.616E+02 0.599E+01 0.452E+01 0.352E+01 -.337E-03 0.206E-03 0.688E-03 -.379E+02 -.219E+02 0.117E+03 0.444E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.647E+00 0.948E-04 0.188E-03 0.541E-03 0.557E+02 0.421E+02 0.581E+02 -.617E+02 -.466E+02 -.616E+02 0.599E+01 0.452E+01 0.352E+01 -.315E-03 0.132E-03 0.699E-03 -.379E+02 -.219E+02 0.117E+03 0.444E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.647E+00 -.105E-03 -.636E-04 0.623E-03 0.315E+02 -.634E+02 0.524E+01 -.344E+02 0.710E+02 -.437E+01 0.295E+01 -.763E+01 -.863E+00 -.141E-03 0.322E-04 0.524E-03 -.125E+02 0.271E+02 0.191E+03 0.134E+02 -.330E+02 -.196E+03 -.912E+00 0.594E+01 0.441E+01 0.139E-03 0.325E-03 0.153E-03 0.315E+02 -.634E+02 0.524E+01 -.344E+02 0.710E+02 -.437E+01 0.295E+01 -.763E+01 -.863E+00 -.126E-03 -.463E-05 0.574E-03 -.125E+02 0.271E+02 0.191E+03 0.134E+02 -.330E+02 -.196E+03 -.912E+00 0.594E+01 0.441E+01 0.106E-04 -.417E-04 0.141E-03 -.671E+02 -.546E+01 0.610E+02 0.747E+02 0.514E+01 -.629E+02 -.762E+01 0.317E+00 0.183E+01 0.243E-03 -.103E-03 0.599E-03 -.237E+01 -.286E+01 0.157E+03 -.494E+00 0.338E+01 -.162E+03 0.287E+01 -.500E+00 0.458E+01 0.392E-03 -.301E-04 0.664E-03 -.671E+02 -.546E+01 0.610E+02 0.747E+02 0.514E+01 -.629E+02 -.762E+01 0.317E+00 0.183E+01 0.270E-03 -.334E-04 0.716E-03 -.237E+01 -.286E+01 0.157E+03 -.494E+00 0.338E+01 -.162E+03 0.287E+01 -.500E+00 0.458E+01 0.219E-03 -.415E-04 0.526E-03 0.302E+02 0.348E+02 0.843E+02 -.326E+02 -.395E+02 -.884E+02 0.245E+01 0.454E+01 0.412E+01 -.900E-04 -.339E-03 0.525E-03 -.609E+02 -.391E+02 0.106E+03 0.677E+02 0.434E+02 -.108E+03 -.677E+01 -.425E+01 0.118E+01 -.527E-04 -.507E-04 0.477E-03 0.302E+02 0.348E+02 0.842E+02 -.326E+02 -.395E+02 -.884E+02 0.245E+01 0.454E+01 0.412E+01 -.972E-04 -.267E-03 0.736E-03 -.609E+02 -.391E+02 0.106E+03 0.677E+02 0.434E+02 -.108E+03 -.677E+01 -.425E+01 0.118E+01 -.720E-04 -.989E-04 0.417E-03 0.522E+01 -.171E+02 -.444E+02 -.654E+01 0.211E+02 0.390E+02 0.134E+01 -.395E+01 0.538E+01 0.421E-03 -.204E-03 0.103E-02 0.158E+02 0.686E+02 -.158E+03 -.166E+02 -.763E+02 0.157E+03 0.814E+00 0.766E+01 0.160E+01 0.278E-04 0.434E-04 0.103E-02 0.522E+01 -.171E+02 -.444E+02 -.654E+01 0.211E+02 0.390E+02 0.134E+01 -.395E+01 0.538E+01 0.421E-03 -.200E-03 0.103E-02 0.158E+02 0.686E+02 -.158E+03 -.166E+02 -.763E+02 0.157E+03 0.814E+00 0.766E+01 0.160E+01 0.280E-04 0.436E-04 0.103E-02 -.492E+02 0.138E+02 -.989E+02 0.552E+02 -.177E+02 0.973E+02 -.604E+01 0.380E+01 0.158E+01 -.849E-04 0.216E-03 0.831E-03 -.484E+02 -.137E+02 -.137E+03 0.542E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 0.636E-04 -.515E-04 0.107E-02 -.492E+02 0.138E+02 -.989E+02 0.552E+02 -.177E+02 0.973E+02 -.604E+01 0.380E+01 0.158E+01 -.838E-04 0.221E-03 0.829E-03 -.484E+02 -.137E+02 -.137E+03 0.542E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 0.639E-04 -.493E-04 0.107E-02 0.425E+02 0.199E+02 -.110E+03 -.480E+02 -.239E+02 0.108E+03 0.556E+01 0.399E+01 0.161E+01 -.230E-03 -.206E-04 0.964E-03 0.705E+02 -.254E+02 -.216E+03 -.776E+02 0.279E+02 0.220E+03 0.715E+01 -.256E+01 -.348E+01 -.736E-04 -.205E-03 0.714E-03 0.425E+02 0.199E+02 -.110E+03 -.480E+02 -.239E+02 0.108E+03 0.556E+01 0.399E+01 0.161E+01 -.229E-03 -.254E-04 0.966E-03 0.705E+02 -.254E+02 -.216E+03 -.776E+02 0.279E+02 0.220E+03 0.715E+01 -.256E+01 -.348E+01 -.736E-04 -.206E-03 0.713E-03 -.341E+01 -.188E+02 -.535E+02 0.449E+01 0.229E+02 0.481E+02 -.111E+01 -.414E+01 0.534E+01 -.132E-03 0.426E-04 0.122E-02 0.632E+01 0.478E+02 -.129E+03 -.807E+01 -.537E+02 0.126E+03 0.172E+01 0.590E+01 0.395E+01 0.107E-03 0.655E-04 0.870E-03 -.341E+01 -.188E+02 -.535E+02 0.449E+01 0.229E+02 0.481E+02 -.111E+01 -.414E+01 0.534E+01 -.131E-03 0.388E-04 0.122E-02 0.632E+01 0.478E+02 -.129E+03 -.807E+01 -.537E+02 0.126E+03 0.172E+01 0.590E+01 0.395E+01 0.107E-03 0.654E-04 0.868E-03 0.660E+02 -.379E+02 -.223E+03 -.724E+02 0.415E+02 0.227E+03 0.648E+01 -.361E+01 -.382E+01 0.987E-04 -.232E-03 0.633E-03 0.385E+02 0.243E+01 -.385E+01 -.449E+02 -.307E+01 -.690E+00 0.649E+01 0.605E+00 0.457E+01 0.108E-03 -.242E-03 0.890E-03 0.660E+02 -.379E+02 -.223E+03 -.724E+02 0.415E+02 0.227E+03 0.648E+01 -.361E+01 -.382E+01 0.988E-04 -.232E-03 0.633E-03 0.385E+02 0.243E+01 -.385E+01 -.449E+02 -.307E+01 -.690E+00 0.649E+01 0.605E+00 0.457E+01 0.111E-03 -.251E-03 0.878E-03 -.422E+02 0.450E+02 -.239E+03 0.465E+02 -.500E+02 0.244E+03 -.421E+01 0.501E+01 -.530E+01 -.133E-03 0.203E-03 0.124E-03 -.323E+02 0.209E+02 -.115E+02 0.387E+02 -.234E+02 0.762E+01 -.627E+01 0.252E+01 0.382E+01 -.106E-03 0.767E-04 0.101E-02 -.422E+02 0.450E+02 -.239E+03 0.465E+02 -.500E+02 0.244E+03 -.421E+01 0.501E+01 -.530E+01 -.133E-03 0.203E-03 0.124E-03 -.323E+02 0.209E+02 -.115E+02 0.387E+02 -.234E+02 0.762E+01 -.627E+01 0.252E+01 0.382E+01 -.106E-03 0.843E-04 0.102E-02 ----------------------------------------------------------------------------------------------- 0.153E+02 0.504E+02 0.903E+02 0.426E-13 0.259E-12 0.980E-12 -.153E+02 -.504E+02 -.905E+02 0.912E-02 -.170E-01 0.216E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11907 -0.10443 15.11469 -0.016636 -0.037056 0.015042 3.48616 4.84586 15.11469 -0.016636 -0.037056 0.015042 6.88762 9.10014 21.19851 -0.016405 -0.009751 0.009370 3.28238 4.14984 21.19851 -0.016405 -0.009751 0.009370 3.13693 8.13358 18.86819 -0.003555 -0.120713 0.007384 3.86188 1.64567 12.58312 -0.031670 0.058783 0.100632 6.74216 3.18328 18.86819 -0.003555 -0.120713 0.007384 0.25665 6.59596 12.58312 -0.031670 0.058783 0.100632 0.77961 2.37570 18.70925 -0.032155 0.034052 0.019724 6.41914 7.61960 12.38486 -0.009672 -0.018903 -0.001062 4.38485 7.32599 18.70925 -0.032155 0.034052 0.019724 2.81390 2.66930 12.38486 -0.009672 -0.018903 -0.001062 3.19855 8.79345 20.27158 0.023961 -0.004929 0.022343 3.86687 0.58779 11.60587 -0.016943 -0.070321 -0.028776 6.80379 3.84315 20.27158 0.023961 -0.004929 0.022343 0.26163 5.53808 11.60587 -0.016943 -0.070321 -0.028776 3.02680 9.16795 17.86783 0.026988 0.058850 -0.028490 3.62465 1.01848 14.00805 0.007892 -0.010369 -0.040221 6.63203 4.21766 17.86783 0.026988 0.058850 -0.028490 0.01941 5.96877 14.00805 0.007892 -0.010369 -0.040221 1.97576 7.19767 18.89071 0.034314 0.023003 0.006667 5.20555 2.33580 12.69295 0.036686 0.025433 -0.000836 5.58099 2.24738 18.89071 0.034314 0.023003 0.006667 1.60031 7.28610 12.69295 0.036686 0.025433 -0.000836 1.30234 0.78027 16.38406 -0.011428 -0.000500 -0.052157 5.37597 8.91054 14.32794 -0.051029 0.065524 0.019861 4.90757 5.73057 16.38406 -0.011428 -0.000500 -0.052157 1.77074 3.96024 14.32794 -0.051029 0.065524 0.019861 2.10508 4.96267 16.85921 -0.039035 0.060804 0.002688 4.84774 4.76889 13.68837 0.010909 -0.033335 -0.033455 5.71032 0.01238 16.85921 -0.039035 0.060804 0.002688 1.24250 9.71918 13.68837 0.010909 -0.033335 -0.033455 0.55395 7.82310 15.81574 0.020577 0.025418 0.017275 6.62290 1.92919 14.74044 -0.006192 -0.007543 0.002767 4.15918 2.87280 15.81574 0.020577 0.025418 0.017275 3.01767 6.87948 14.74044 -0.006192 -0.007543 0.002767 1.15653 0.60372 20.58592 -0.015783 0.011718 0.016706 1.28675 7.92944 21.93052 0.018691 0.041371 -0.027253 4.76177 5.55401 20.58592 -0.015783 0.011718 0.016706 4.89199 2.97915 21.93052 0.018691 0.041371 -0.027253 1.68419 5.40227 20.77616 -0.025742 -0.002300 0.005783 1.96841 2.72473 22.07568 0.032126 0.048685 0.034551 5.28943 0.45198 20.77616 -0.025742 -0.002300 0.005783 5.57364 7.67502 22.07568 0.032126 0.048685 0.034551 3.41883 5.08694 23.13615 -0.090762 0.065773 -0.026267 3.20718 3.22357 19.43439 -0.068889 -0.001452 -0.008210 7.02406 0.13665 23.13615 -0.090762 0.065773 -0.026267 6.81241 8.17386 19.43439 -0.068889 -0.001452 -0.008210 1.04200 1.42085 17.07089 -0.034807 0.011517 0.035535 5.69538 8.39703 13.49428 0.028280 -0.016330 -0.041918 4.64723 6.37114 17.07089 -0.034807 0.011517 0.035535 2.09014 3.44673 13.49428 0.028280 -0.016330 -0.041918 1.95743 0.19107 16.80745 0.026003 -0.031570 0.026796 4.69588 9.60700 14.05623 0.061518 -0.039569 0.011962 5.56267 5.14136 16.80745 0.026003 -0.031570 0.026796 1.09065 4.65670 14.05623 0.061518 -0.039569 0.011962 1.38251 4.44842 16.44552 0.001548 0.012564 -0.004426 5.72614 5.23599 13.77306 0.017037 0.023162 0.030065 4.98775 9.39872 16.44552 0.001548 0.012564 -0.004426 2.12091 0.28570 13.77306 0.017037 0.023162 0.030065 1.73536 5.86534 16.95121 0.007862 -0.067933 -0.040044 4.98504 3.96659 13.11006 -0.020396 0.019351 0.025556 5.34059 0.91504 16.95121 0.007862 -0.067933 -0.040044 1.37981 8.91688 13.11006 -0.020396 0.019351 0.025556 1.51424 7.78010 15.57982 -0.036262 0.014602 -0.015680 6.06776 2.04186 13.85515 -0.006412 0.009016 -0.016761 5.11948 2.82981 15.57982 -0.036262 0.014602 -0.015680 2.46253 6.99215 13.85515 -0.006412 0.009016 -0.016761 0.19666 7.12072 15.16292 -0.036035 -0.040953 0.000837 0.23372 2.44724 14.58793 0.009184 0.010257 -0.011363 3.80190 2.17043 15.16292 -0.036035 -0.040953 0.000837 3.83896 7.39754 14.58793 0.009184 0.010257 -0.011363 0.96430 1.19089 19.78014 0.013712 0.022399 -0.029204 1.19169 6.96863 21.71761 -0.000393 -0.025858 -0.035288 4.56954 6.14118 19.78014 0.013712 0.022399 -0.029204 4.79692 2.01833 21.71761 -0.000393 -0.025858 -0.035288 1.98077 0.08161 20.35851 0.003537 -0.013283 -0.046799 2.08240 8.19093 21.37390 0.003200 -0.004900 0.028626 5.58600 5.03190 20.35851 0.003537 -0.013283 -0.046799 5.68763 3.24063 21.37390 0.003200 -0.004900 0.028626 0.88775 4.83275 20.53058 0.001127 0.016371 0.014765 1.12960 3.01636 22.47131 0.030524 0.031867 -0.017038 4.49298 -0.11754 20.53058 0.001127 0.016371 0.014765 4.73484 7.96665 22.47131 0.030524 0.031867 -0.017038 1.84172 6.01486 19.98213 -0.020020 -0.020117 -0.000146 1.71223 1.92098 21.53317 -0.009760 -0.047079 -0.024290 5.44695 1.06456 19.98213 -0.020020 -0.020117 -0.000146 5.31746 6.87127 21.53317 -0.009760 -0.047079 -0.024290 2.66487 5.48990 23.60379 0.052427 -0.034546 -0.023283 2.40756 3.14337 18.86162 0.064771 -0.008665 0.060508 6.27010 0.53961 23.60379 0.052427 -0.034546 -0.023283 6.01280 8.09366 18.86162 0.064771 -0.008665 0.060508 0.27827 -0.43702 23.77043 0.015307 -0.041822 0.044804 0.39813 7.85087 18.94259 0.051801 0.019274 -0.007283 3.88350 4.51327 23.77043 0.015307 -0.041822 0.044804 4.00337 2.90058 18.94259 0.051801 0.019274 -0.007283 ----------------------------------------------------------------------------------- total drift: -0.004681 -0.001640 0.002616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5641342566 eV energy without entropy= -504.5486981925 energy(sigma->0) = -504.55641622 d Force = 0.1636916E-02[-0.422E-04, 0.332E-02] d Energy = 0.1664258E-02-0.273E-04 d Force =-0.1148550E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1148547E+02-0.320E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1033853E-02 (-0.3419181E-01) number of electron 319.9999985 magnetization augmentation part 24.2822564 magnetization free energy = -0.499355075683E+03 energy without entropy= -0.499339298030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7022819E-03 (-0.6817595E-03) number of electron 319.9999985 magnetization augmentation part 24.2878559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 0.7768 free energy = -0.499355777965E+03 energy without entropy= -0.499341619676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3122005E-03 (-0.3581011E-04) number of electron 319.9999985 magnetization augmentation part 24.2725885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 1.0568 0.2065 free energy = -0.499356090166E+03 energy without entropy= -0.499337929764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4123278E-03 (-0.1914094E-04) number of electron 319.9999985 magnetization augmentation part 24.2849211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 2.1713 0.9637 0.1893 free energy = -0.499355677838E+03 energy without entropy= -0.499340576890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1647306E-05 (-0.1161426E-04) number of electron 319.9999985 magnetization augmentation part 24.2833553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 2.2271 0.8936 0.8936 0.1886 free energy = -0.499355679485E+03 energy without entropy= -0.499340125577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2761626E-06 (-0.2251484E-05) number of electron 319.9999985 magnetization augmentation part 24.2833553 magnetization free energy = -0.499355679209E+03 energy without entropy= -0.499340238923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5696 2 -41.5696 3 -44.5445 4 -44.5445 5 -99.8398 6 -96.0076 7 -99.8398 8 -96.0080 9 -79.5917 10 -75.6969 11 -79.5917 12 -75.6961 13 -79.8412 14 -75.3235 15 -79.8412 16 -75.3246 17 -79.1821 18 -76.1406 19 -79.1821 20 -76.1406 21 -79.5368 22 -75.9551 23 -79.5368 24 -75.9558 25 -78.3592 26 -77.0691 27 -78.3592 28 -77.0691 29 -78.6726 30 -76.5409 31 -78.6726 32 -76.5409 33 -77.4838 34 -77.3972 35 -77.4838 36 -77.3972 37 -80.5467 38 -80.6216 39 -80.5467 40 -80.6216 41 -80.4621 42 -80.8008 43 -80.4621 44 -80.8008 45 -81.7179 46 -79.8052 47 -81.7179 48 -79.8052 49 -42.2998 50 -39.6214 51 -42.2998 52 -39.6213 53 -42.1021 54 -40.1328 55 -42.1021 56 -40.1328 57 -42.3848 58 -39.8029 59 -42.3848 60 -39.8029 61 -42.4178 62 -39.7228 63 -42.4178 64 -39.7230 65 -41.1683 66 -39.6421 67 -41.1683 68 -39.6422 69 -40.2258 70 -41.1498 71 -40.2258 72 -41.1498 73 -43.3702 74 -44.1720 75 -43.3702 76 -44.1720 77 -43.7912 78 -43.8062 79 -43.7912 80 -43.8062 81 -43.5215 82 -44.9068 83 -43.5215 84 -44.9068 85 -43.3821 86 -43.8026 87 -43.3821 88 -43.8026 89 -45.5665 90 -43.1844 91 -45.5665 92 -43.1844 93 -45.4658 94 -43.0771 95 -45.4658 96 -43.0771 E-fermi : -1.8353 XC(G=0): -4.3280 alpha+bet : -3.1374 Fermi energy: -1.8352739066 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2769 2.00000 2 -28.2602 2.00000 3 -26.3893 2.00000 4 -26.3821 2.00000 5 -25.6030 2.00000 6 -25.5553 2.00000 7 -25.3873 2.00000 8 -25.3525 2.00000 9 -25.1982 2.00000 10 -25.0281 2.00000 11 -24.9246 2.00000 12 -24.9072 2.00000 13 -24.4658 2.00000 14 -24.4586 2.00000 15 -24.4255 2.00000 16 -24.4057 2.00000 17 -24.1356 2.00000 18 -24.1090 2.00000 19 -24.0955 2.00000 20 -24.0687 2.00000 21 -23.9432 2.00000 22 -23.8258 2.00000 23 -23.4051 2.00000 24 -23.3915 2.00000 25 -23.1216 2.00000 26 -23.1061 2.00000 27 -22.1857 2.00000 28 -22.1781 2.00000 29 -21.8430 2.00000 30 -21.8415 2.00000 31 -21.5888 2.00000 32 -21.5060 2.00000 33 -21.2256 2.00000 34 -21.1349 2.00000 35 -20.3393 2.00000 36 -20.3132 2.00000 37 -20.2791 2.00000 38 -20.2425 2.00000 39 -20.1048 2.00000 40 -20.0138 2.00000 41 -14.6178 2.00000 42 -14.2896 2.00000 43 -14.2702 2.00000 44 -14.1856 2.00000 45 -13.6258 2.00000 46 -13.4672 2.00000 47 -13.2718 2.00000 48 -13.1983 2.00000 49 -13.1281 2.00000 50 -12.8348 2.00000 51 -12.7711 2.00000 52 -12.6366 2.00000 53 -12.5463 2.00000 54 -12.5066 2.00000 55 -11.8723 2.00000 56 -11.6996 2.00000 57 -11.5590 2.00000 58 -11.4482 2.00000 59 -11.3717 2.00000 60 -11.3330 2.00000 61 -11.2715 2.00000 62 -11.2133 2.00000 63 -11.1305 2.00000 64 -10.9669 2.00000 65 -10.8256 2.00000 66 -10.7847 2.00000 67 -10.6042 2.00000 68 -10.5852 2.00000 69 -10.4371 2.00000 70 -10.3230 2.00000 71 -10.1962 2.00000 72 -10.0740 2.00000 73 -10.0124 2.00000 74 -9.9676 2.00000 75 -9.9270 2.00000 76 -9.8919 2.00000 77 -9.8807 2.00000 78 -9.7544 2.00000 79 -9.6272 2.00000 80 -9.5846 2.00000 81 -9.5617 2.00000 82 -9.4855 2.00000 83 -9.4240 2.00000 84 -9.3886 2.00000 85 -9.1551 2.00000 86 -8.6645 2.00000 87 -8.6444 2.00000 88 -8.4939 2.00000 89 -8.4823 2.00000 90 -8.3719 2.00000 91 -8.3367 2.00000 92 -8.2888 2.00000 93 -8.2219 2.00000 94 -8.1833 2.00000 95 -8.1494 2.00000 96 -8.1255 2.00000 97 -8.0138 2.00000 98 -7.9803 2.00000 99 -7.8792 2.00000 100 -7.7958 2.00000 101 -7.7733 2.00000 102 -7.7645 2.00000 103 -7.7043 2.00000 104 -7.7033 2.00000 105 -7.6350 2.00000 106 -7.6315 2.00000 107 -7.6155 2.00000 108 -7.5565 2.00000 109 -7.5440 2.00000 110 -7.4994 2.00000 111 -7.4812 2.00000 112 -7.4571 2.00000 113 -7.4524 2.00000 114 -7.2390 2.00000 115 -7.0945 2.00000 116 -6.9445 2.00000 117 -6.7932 2.00000 118 -6.7674 2.00000 119 -6.7046 2.00000 120 -6.6971 2.00000 121 -6.6309 2.00000 122 -6.5975 2.00000 123 -6.5232 2.00000 124 -6.4222 2.00000 125 -6.2849 2.00000 126 -6.0869 2.00000 127 -6.0308 2.00000 128 -5.9652 2.00000 129 -5.8951 2.00000 130 -5.8935 2.00000 131 -5.8554 2.00000 132 -5.7739 2.00000 133 -5.4754 2.00000 134 -5.4005 2.00000 135 -5.2337 2.00000 136 -5.2190 2.00000 137 -4.9964 2.00000 138 -4.9503 2.00000 139 -4.8770 2.00000 140 -4.7240 2.00000 141 -4.5709 2.00000 142 -4.4422 2.00000 143 -4.3986 2.00000 144 -4.3173 2.00000 145 -4.2259 2.00000 146 -4.1693 2.00000 147 -3.9397 2.00000 148 -3.9087 2.00000 149 -3.7719 2.00000 150 -3.7708 2.00000 151 -3.6749 2.00000 152 -3.6712 2.00000 153 -3.4618 2.00000 154 -3.3997 2.00000 155 -2.4724 2.00000 156 -2.3914 2.00000 157 -2.2109 2.00000 158 -2.1235 2.00000 159 -1.9125 1.97099 160 -1.8807 1.80121 161 -1.8291 0.86195 162 -0.6344 0.00000 163 -0.0800 0.00000 164 -0.0329 0.00000 165 0.6529 0.00000 166 0.9937 0.00000 167 1.4294 0.00000 168 1.5474 0.00000 169 1.7144 0.00000 170 1.8049 0.00000 171 2.0462 0.00000 172 2.1371 0.00000 173 2.4074 0.00000 174 2.4697 0.00000 175 2.6675 0.00000 176 2.6696 0.00000 177 2.7845 0.00000 178 2.8613 0.00000 179 2.9877 0.00000 180 3.0679 0.00000 181 3.0799 0.00000 182 3.1727 0.00000 183 3.1814 0.00000 184 3.3506 0.00000 185 3.3605 0.00000 186 3.4889 0.00000 187 3.5149 0.00000 188 3.6004 0.00000 189 3.6233 0.00000 190 3.7890 0.00000 191 3.8022 0.00000 192 4.0029 0.00000 193 4.0333 0.00000 194 4.1549 0.00000 195 4.2064 0.00000 196 4.2249 0.00000 197 4.2702 0.00000 198 4.3657 0.00000 199 4.4787 0.00000 200 4.5255 0.00000 201 4.6190 0.00000 202 4.7299 0.00000 203 4.9321 0.00000 204 4.9401 0.00000 205 4.9812 0.00000 206 5.0153 0.00000 207 5.0975 0.00000 208 5.1945 0.00000 209 5.3031 0.00000 210 5.3466 0.00000 211 5.3809 0.00000 212 5.3935 0.00000 213 5.4807 0.00000 214 5.5722 0.00000 215 5.5822 0.00000 216 5.6208 0.00000 217 5.6660 0.00000 218 5.7057 0.00000 219 5.7796 0.00000 220 5.8179 0.00000 221 5.8491 0.00000 222 5.9180 0.00000 223 5.9371 0.00000 224 5.9890 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2706 2.00000 2 -28.2622 2.00000 3 -26.3873 2.00000 4 -26.3837 2.00000 5 -25.5917 2.00000 6 -25.5678 2.00000 7 -25.3805 2.00000 8 -25.3634 2.00000 9 -25.1580 2.00000 10 -25.0687 2.00000 11 -24.9347 2.00000 12 -24.9246 2.00000 13 -24.5116 2.00000 14 -24.5049 2.00000 15 -24.4199 2.00000 16 -24.4100 2.00000 17 -24.1691 2.00000 18 -24.1649 2.00000 19 -24.0055 2.00000 20 -23.9818 2.00000 21 -23.8913 2.00000 22 -23.8209 2.00000 23 -23.4052 2.00000 24 -23.3983 2.00000 25 -23.1163 2.00000 26 -23.1083 2.00000 27 -22.1815 2.00000 28 -22.1774 2.00000 29 -21.8673 2.00000 30 -21.8648 2.00000 31 -21.5484 2.00000 32 -21.5058 2.00000 33 -21.1994 2.00000 34 -21.1569 2.00000 35 -20.3225 2.00000 36 -20.3103 2.00000 37 -20.2893 2.00000 38 -20.2698 2.00000 39 -20.0745 2.00000 40 -20.0297 2.00000 41 -14.5932 2.00000 42 -14.4092 2.00000 43 -14.2818 2.00000 44 -14.2744 2.00000 45 -13.6198 2.00000 46 -13.5283 2.00000 47 -13.2654 2.00000 48 -13.2132 2.00000 49 -12.9758 2.00000 50 -12.9545 2.00000 51 -12.8559 2.00000 52 -12.7537 2.00000 53 -12.5244 2.00000 54 -12.3635 2.00000 55 -11.8252 2.00000 56 -11.7816 2.00000 57 -11.4815 2.00000 58 -11.4504 2.00000 59 -11.2661 2.00000 60 -11.2439 2.00000 61 -11.1632 2.00000 62 -11.1452 2.00000 63 -11.0442 2.00000 64 -10.9361 2.00000 65 -10.8129 2.00000 66 -10.7086 2.00000 67 -10.6804 2.00000 68 -10.5948 2.00000 69 -10.4715 2.00000 70 -10.3983 2.00000 71 -10.1376 2.00000 72 -10.0397 2.00000 73 -9.9838 2.00000 74 -9.9663 2.00000 75 -9.9526 2.00000 76 -9.8872 2.00000 77 -9.7891 2.00000 78 -9.7664 2.00000 79 -9.7079 2.00000 80 -9.6519 2.00000 81 -9.5280 2.00000 82 -9.4483 2.00000 83 -9.4359 2.00000 84 -9.3553 2.00000 85 -9.1146 2.00000 86 -8.8253 2.00000 87 -8.6100 2.00000 88 -8.5084 2.00000 89 -8.4831 2.00000 90 -8.3941 2.00000 91 -8.3477 2.00000 92 -8.3129 2.00000 93 -8.2096 2.00000 94 -8.1834 2.00000 95 -8.0897 2.00000 96 -8.0700 2.00000 97 -7.9698 2.00000 98 -7.9515 2.00000 99 -7.9248 2.00000 100 -7.8934 2.00000 101 -7.8344 2.00000 102 -7.8255 2.00000 103 -7.7602 2.00000 104 -7.7247 2.00000 105 -7.6939 2.00000 106 -7.6019 2.00000 107 -7.5959 2.00000 108 -7.5569 2.00000 109 -7.5237 2.00000 110 -7.5175 2.00000 111 -7.4596 2.00000 112 -7.4428 2.00000 113 -7.4151 2.00000 114 -7.3552 2.00000 115 -7.0104 2.00000 116 -6.9760 2.00000 117 -6.7924 2.00000 118 -6.7713 2.00000 119 -6.6845 2.00000 120 -6.6620 2.00000 121 -6.6523 2.00000 122 -6.6174 2.00000 123 -6.4040 2.00000 124 -6.3936 2.00000 125 -6.2404 2.00000 126 -6.1282 2.00000 127 -6.0882 2.00000 128 -6.0721 2.00000 129 -5.9015 2.00000 130 -5.8968 2.00000 131 -5.8714 2.00000 132 -5.8704 2.00000 133 -5.5035 2.00000 134 -5.4472 2.00000 135 -5.2223 2.00000 136 -5.2023 2.00000 137 -4.9927 2.00000 138 -4.9755 2.00000 139 -4.8667 2.00000 140 -4.7947 2.00000 141 -4.5306 2.00000 142 -4.4773 2.00000 143 -4.3399 2.00000 144 -4.3011 2.00000 145 -4.2363 2.00000 146 -4.2272 2.00000 147 -3.9289 2.00000 148 -3.9259 2.00000 149 -3.7628 2.00000 150 -3.7524 2.00000 151 -3.6906 2.00000 152 -3.6875 2.00000 153 -3.4362 2.00000 154 -3.4038 2.00000 155 -2.4440 2.00000 156 -2.4045 2.00000 157 -2.1853 2.00000 158 -2.1426 2.00000 159 -1.9107 1.96720 160 -1.8948 1.90797 161 -1.4844 0.00000 162 -0.7265 0.00000 163 -0.0737 0.00000 164 0.2427 0.00000 165 0.4136 0.00000 166 0.8456 0.00000 167 1.1106 0.00000 168 1.4796 0.00000 169 1.5647 0.00000 170 1.8796 0.00000 171 2.1378 0.00000 172 2.3090 0.00000 173 2.3931 0.00000 174 2.5411 0.00000 175 2.6341 0.00000 176 2.7258 0.00000 177 2.8460 0.00000 178 2.8651 0.00000 179 3.0949 0.00000 180 3.1329 0.00000 181 3.2340 0.00000 182 3.2706 0.00000 183 3.3156 0.00000 184 3.3746 0.00000 185 3.3826 0.00000 186 3.4042 0.00000 187 3.5279 0.00000 188 3.6728 0.00000 189 3.7811 0.00000 190 3.8213 0.00000 191 3.8220 0.00000 192 3.9161 0.00000 193 4.0333 0.00000 194 4.1095 0.00000 195 4.1546 0.00000 196 4.3260 0.00000 197 4.4676 0.00000 198 4.4787 0.00000 199 4.5113 0.00000 200 4.5817 0.00000 201 4.6402 0.00000 202 4.7043 0.00000 203 4.7891 0.00000 204 4.8152 0.00000 205 4.8280 0.00000 206 4.9947 0.00000 207 5.0520 0.00000 208 5.1453 0.00000 209 5.1719 0.00000 210 5.2455 0.00000 211 5.3844 0.00000 212 5.4180 0.00000 213 5.4601 0.00000 214 5.4962 0.00000 215 5.5581 0.00000 216 5.5808 0.00000 217 5.6600 0.00000 218 5.7689 0.00000 219 5.7908 0.00000 220 5.7989 0.00000 221 5.8910 0.00000 222 5.9168 0.00000 223 5.9677 0.00000 224 6.0750 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2686 2.00000 2 -28.2686 2.00000 3 -26.3857 2.00000 4 -26.3857 2.00000 5 -25.5761 2.00000 6 -25.5761 2.00000 7 -25.3933 2.00000 8 -25.3933 2.00000 9 -25.0745 2.00000 10 -25.0745 2.00000 11 -24.9367 2.00000 12 -24.9367 2.00000 13 -24.4628 2.00000 14 -24.4628 2.00000 15 -24.4159 2.00000 16 -24.4154 2.00000 17 -24.1301 2.00000 18 -24.1301 2.00000 19 -24.0787 2.00000 20 -24.0787 2.00000 21 -23.8762 2.00000 22 -23.8762 2.00000 23 -23.3986 2.00000 24 -23.3986 2.00000 25 -23.1145 2.00000 26 -23.1145 2.00000 27 -22.1822 2.00000 28 -22.1822 2.00000 29 -21.8428 2.00000 30 -21.8428 2.00000 31 -21.5461 2.00000 32 -21.5460 2.00000 33 -21.1837 2.00000 34 -21.1837 2.00000 35 -20.3237 2.00000 36 -20.3230 2.00000 37 -20.2612 2.00000 38 -20.2606 2.00000 39 -20.0592 2.00000 40 -20.0590 2.00000 41 -14.4585 2.00000 42 -14.4585 2.00000 43 -14.2784 2.00000 44 -14.2784 2.00000 45 -13.3924 2.00000 46 -13.3924 2.00000 47 -13.2875 2.00000 48 -13.2875 2.00000 49 -13.0007 2.00000 50 -13.0007 2.00000 51 -12.7344 2.00000 52 -12.7344 2.00000 53 -12.5897 2.00000 54 -12.5897 2.00000 55 -11.6712 2.00000 56 -11.6712 2.00000 57 -11.5282 2.00000 58 -11.5282 2.00000 59 -11.3519 2.00000 60 -11.3519 2.00000 61 -11.2249 2.00000 62 -11.2249 2.00000 63 -11.0640 2.00000 64 -11.0640 2.00000 65 -10.7644 2.00000 66 -10.7641 2.00000 67 -10.6256 2.00000 68 -10.6256 2.00000 69 -10.5313 2.00000 70 -10.5313 2.00000 71 -10.0929 2.00000 72 -10.0929 2.00000 73 -9.9977 2.00000 74 -9.9976 2.00000 75 -9.8660 2.00000 76 -9.8660 2.00000 77 -9.6749 2.00000 78 -9.6749 2.00000 79 -9.6296 2.00000 80 -9.6296 2.00000 81 -9.5704 2.00000 82 -9.5704 2.00000 83 -9.4529 2.00000 84 -9.4529 2.00000 85 -8.9683 2.00000 86 -8.9682 2.00000 87 -8.5269 2.00000 88 -8.5269 2.00000 89 -8.4026 2.00000 90 -8.4026 2.00000 91 -8.2995 2.00000 92 -8.2995 2.00000 93 -8.2472 2.00000 94 -8.2472 2.00000 95 -8.0948 2.00000 96 -8.0947 2.00000 97 -7.9902 2.00000 98 -7.9902 2.00000 99 -7.8487 2.00000 100 -7.8487 2.00000 101 -7.7877 2.00000 102 -7.7877 2.00000 103 -7.6556 2.00000 104 -7.6555 2.00000 105 -7.5989 2.00000 106 -7.5989 2.00000 107 -7.5581 2.00000 108 -7.5580 2.00000 109 -7.5421 2.00000 110 -7.5420 2.00000 111 -7.5099 2.00000 112 -7.5099 2.00000 113 -7.3603 2.00000 114 -7.3603 2.00000 115 -7.0733 2.00000 116 -7.0732 2.00000 117 -6.8382 2.00000 118 -6.8382 2.00000 119 -6.6560 2.00000 120 -6.6560 2.00000 121 -6.6244 2.00000 122 -6.6242 2.00000 123 -6.4429 2.00000 124 -6.4428 2.00000 125 -6.1340 2.00000 126 -6.1339 2.00000 127 -6.0290 2.00000 128 -6.0290 2.00000 129 -5.8993 2.00000 130 -5.8993 2.00000 131 -5.8150 2.00000 132 -5.8150 2.00000 133 -5.4231 2.00000 134 -5.4231 2.00000 135 -5.2355 2.00000 136 -5.2355 2.00000 137 -4.9728 2.00000 138 -4.9727 2.00000 139 -4.7833 2.00000 140 -4.7832 2.00000 141 -4.5012 2.00000 142 -4.5012 2.00000 143 -4.3512 2.00000 144 -4.3512 2.00000 145 -4.2341 2.00000 146 -4.2340 2.00000 147 -3.9249 2.00000 148 -3.9245 2.00000 149 -3.7451 2.00000 150 -3.7446 2.00000 151 -3.7036 2.00000 152 -3.7032 2.00000 153 -3.4254 2.00000 154 -3.4254 2.00000 155 -2.4270 2.00000 156 -2.4266 2.00000 157 -2.1669 2.00000 158 -2.1664 2.00000 159 -1.9001 1.93341 160 -1.8994 1.93049 161 -1.4328 0.00000 162 -1.4328 0.00000 163 0.3192 0.00000 164 0.3192 0.00000 165 1.0284 0.00000 166 1.0284 0.00000 167 1.1409 0.00000 168 1.1409 0.00000 169 1.6220 0.00000 170 1.6220 0.00000 171 1.9323 0.00000 172 1.9323 0.00000 173 2.4146 0.00000 174 2.4146 0.00000 175 2.7750 0.00000 176 2.7750 0.00000 177 2.9096 0.00000 178 2.9097 0.00000 179 3.1385 0.00000 180 3.1385 0.00000 181 3.1811 0.00000 182 3.1811 0.00000 183 3.2761 0.00000 184 3.2761 0.00000 185 3.4085 0.00000 186 3.4085 0.00000 187 3.6133 0.00000 188 3.6134 0.00000 189 3.7145 0.00000 190 3.7146 0.00000 191 3.9514 0.00000 192 3.9514 0.00000 193 4.2295 0.00000 194 4.2295 0.00000 195 4.2527 0.00000 196 4.2528 0.00000 197 4.3606 0.00000 198 4.3606 0.00000 199 4.4451 0.00000 200 4.4451 0.00000 201 4.6931 0.00000 202 4.6933 0.00000 203 4.7915 0.00000 204 4.7916 0.00000 205 4.9326 0.00000 206 4.9326 0.00000 207 5.0225 0.00000 208 5.0226 0.00000 209 5.0873 0.00000 210 5.0874 0.00000 211 5.2917 0.00000 212 5.2918 0.00000 213 5.4437 0.00000 214 5.4438 0.00000 215 5.6194 0.00000 216 5.6196 0.00000 217 5.6889 0.00000 218 5.6889 0.00000 219 5.7020 0.00000 220 5.7020 0.00000 221 5.8395 0.00000 222 5.8395 0.00000 223 5.8991 0.00000 224 5.8992 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2655 2.00000 3 -26.3858 2.00000 4 -26.3851 2.00000 5 -25.5869 2.00000 6 -25.5588 2.00000 7 -25.4007 2.00000 8 -25.3971 2.00000 9 -25.0736 2.00000 10 -25.0616 2.00000 11 -24.9775 2.00000 12 -24.9260 2.00000 13 -24.5187 2.00000 14 -24.5105 2.00000 15 -24.4153 2.00000 16 -24.4145 2.00000 17 -24.1714 2.00000 18 -24.1642 2.00000 19 -24.0136 2.00000 20 -23.9627 2.00000 21 -23.8895 2.00000 22 -23.8266 2.00000 23 -23.4020 2.00000 24 -23.4012 2.00000 25 -23.1196 2.00000 26 -23.1054 2.00000 27 -22.1804 2.00000 28 -22.1787 2.00000 29 -21.8733 2.00000 30 -21.8622 2.00000 31 -21.5410 2.00000 32 -21.5034 2.00000 33 -21.2105 2.00000 34 -21.1519 2.00000 35 -20.3229 2.00000 36 -20.3125 2.00000 37 -20.2854 2.00000 38 -20.2729 2.00000 39 -20.0709 2.00000 40 -20.0314 2.00000 41 -14.5514 2.00000 42 -14.4850 2.00000 43 -14.2847 2.00000 44 -14.2728 2.00000 45 -13.5610 2.00000 46 -13.3637 2.00000 47 -13.2841 2.00000 48 -13.2794 2.00000 49 -13.0636 2.00000 50 -13.0097 2.00000 51 -12.8346 2.00000 52 -12.7746 2.00000 53 -12.5458 2.00000 54 -12.4050 2.00000 55 -11.7027 2.00000 56 -11.6357 2.00000 57 -11.5151 2.00000 58 -11.5114 2.00000 59 -11.3538 2.00000 60 -11.2174 2.00000 61 -11.1957 2.00000 62 -11.1197 2.00000 63 -10.9795 2.00000 64 -10.9789 2.00000 65 -10.8091 2.00000 66 -10.7188 2.00000 67 -10.7182 2.00000 68 -10.5962 2.00000 69 -10.4885 2.00000 70 -10.4403 2.00000 71 -10.0714 2.00000 72 -10.0172 2.00000 73 -9.9837 2.00000 74 -9.9617 2.00000 75 -9.9318 2.00000 76 -9.8990 2.00000 77 -9.7913 2.00000 78 -9.7077 2.00000 79 -9.7041 2.00000 80 -9.5848 2.00000 81 -9.5833 2.00000 82 -9.5028 2.00000 83 -9.4399 2.00000 84 -9.3551 2.00000 85 -9.0401 2.00000 86 -9.0264 2.00000 87 -8.6217 2.00000 88 -8.5015 2.00000 89 -8.4276 2.00000 90 -8.4064 2.00000 91 -8.3949 2.00000 92 -8.3111 2.00000 93 -8.1761 2.00000 94 -8.1501 2.00000 95 -8.1331 2.00000 96 -8.0525 2.00000 97 -8.0015 2.00000 98 -7.9697 2.00000 99 -7.9264 2.00000 100 -7.8896 2.00000 101 -7.8099 2.00000 102 -7.7571 2.00000 103 -7.7064 2.00000 104 -7.6742 2.00000 105 -7.6283 2.00000 106 -7.6274 2.00000 107 -7.5662 2.00000 108 -7.5650 2.00000 109 -7.5173 2.00000 110 -7.5132 2.00000 111 -7.4656 2.00000 112 -7.4470 2.00000 113 -7.4110 2.00000 114 -7.3676 2.00000 115 -7.1219 2.00000 116 -7.0552 2.00000 117 -6.8708 2.00000 118 -6.7844 2.00000 119 -6.6613 2.00000 120 -6.6430 2.00000 121 -6.6260 2.00000 122 -6.5680 2.00000 123 -6.4598 2.00000 124 -6.2950 2.00000 125 -6.2080 2.00000 126 -6.1628 2.00000 127 -6.1302 2.00000 128 -6.0791 2.00000 129 -5.9158 2.00000 130 -5.8969 2.00000 131 -5.8674 2.00000 132 -5.8622 2.00000 133 -5.5276 2.00000 134 -5.4041 2.00000 135 -5.2047 2.00000 136 -5.2033 2.00000 137 -4.9794 2.00000 138 -4.9775 2.00000 139 -4.8427 2.00000 140 -4.8313 2.00000 141 -4.5254 2.00000 142 -4.4804 2.00000 143 -4.3593 2.00000 144 -4.3028 2.00000 145 -4.2369 2.00000 146 -4.2116 2.00000 147 -3.9357 2.00000 148 -3.9143 2.00000 149 -3.7844 2.00000 150 -3.7347 2.00000 151 -3.7176 2.00000 152 -3.6799 2.00000 153 -3.4222 2.00000 154 -3.4069 2.00000 155 -2.4597 2.00000 156 -2.4000 2.00000 157 -2.1856 2.00000 158 -2.1339 2.00000 159 -1.9022 1.94157 160 -1.9003 1.93425 161 -1.1751 0.00000 162 -1.1241 0.00000 163 -0.1580 0.00000 164 0.0124 0.00000 165 0.7696 0.00000 166 0.9634 0.00000 167 1.2758 0.00000 168 1.5863 0.00000 169 1.7666 0.00000 170 1.8390 0.00000 171 1.9910 0.00000 172 2.0411 0.00000 173 2.4937 0.00000 174 2.5314 0.00000 175 2.5876 0.00000 176 2.7443 0.00000 177 2.8006 0.00000 178 2.8637 0.00000 179 3.0004 0.00000 180 3.0557 0.00000 181 3.2078 0.00000 182 3.2545 0.00000 183 3.3087 0.00000 184 3.3546 0.00000 185 3.3916 0.00000 186 3.4101 0.00000 187 3.5535 0.00000 188 3.6135 0.00000 189 3.6593 0.00000 190 3.7436 0.00000 191 3.8565 0.00000 192 3.8891 0.00000 193 4.0325 0.00000 194 4.1830 0.00000 195 4.2833 0.00000 196 4.3286 0.00000 197 4.3958 0.00000 198 4.4789 0.00000 199 4.5099 0.00000 200 4.5278 0.00000 201 4.6990 0.00000 202 4.8030 0.00000 203 4.8110 0.00000 204 4.8982 0.00000 205 4.9505 0.00000 206 5.0052 0.00000 207 5.0499 0.00000 208 5.0901 0.00000 209 5.2287 0.00000 210 5.2672 0.00000 211 5.3641 0.00000 212 5.3660 0.00000 213 5.4601 0.00000 214 5.4977 0.00000 215 5.5290 0.00000 216 5.5857 0.00000 217 5.6579 0.00000 218 5.6660 0.00000 219 5.7327 0.00000 220 5.7783 0.00000 221 5.7939 0.00000 222 5.8821 0.00000 223 5.9173 0.00000 224 5.9600 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.001 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.001 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.026 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.004 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.004 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.026 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.21011 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78610.97065 78774.69654-85282.92939 -312.39677 562.79985 111.69962 Hartree 83422.19501 83675.63843-77713.62697 -121.98770 259.99362 86.81773 E(xc) -1469.87296 -1470.31369 -1472.66999 -1.05367 1.59875 0.17881 Local ************************158659.50168 386.71813 -746.67128 -199.14785 n-local -844.34178 -838.37778 -852.25438 -2.18680 2.21993 0.83070 augment 206.43603 211.27417 218.22342 3.03034 -5.05068 0.16367 Kinetic 6058.50650 6114.52154 6233.40823 47.43007 -74.56274 0.10883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69402 -6.74700 -5.80451 0.04297 0.16223 -0.04629 ------------------------------------------------------------------------------------- Total 2.13368 -3.01310 -3.41326 -0.40343 0.48967 0.60522 in kB 1.84180 -2.60091 -2.94633 -0.34824 0.42268 0.52242 external pressure = -1.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.409E+01 -.923E+00 0.148E+03 -.321E+01 0.108E+01 -.149E+03 -.931E+00 -.198E+00 0.140E+01 0.840E-04 0.144E-02 0.508E-03 0.409E+01 -.920E+00 0.148E+03 -.321E+01 0.108E+01 -.149E+03 -.931E+00 -.198E+00 0.140E+01 0.584E-03 -.140E-02 0.250E-03 0.327E+01 -.123E+01 -.280E+03 -.352E+01 0.784E+00 0.278E+03 0.241E+00 0.452E+00 0.131E+01 -.178E-04 -.221E-03 0.283E-03 0.327E+01 -.123E+01 -.280E+03 -.352E+01 0.784E+00 0.278E+03 0.241E+00 0.452E+00 0.131E+01 -.137E-04 -.280E-03 0.259E-03 -.479E+01 -.123E+02 -.288E+03 0.393E+01 0.139E+02 0.283E+03 0.844E+00 -.165E+01 0.546E+01 0.993E-03 0.608E-03 0.931E-03 0.534E+01 0.769E+01 0.992E+03 -.687E+01 -.999E+01 -.998E+03 0.151E+01 0.233E+01 0.635E+01 -.718E-03 -.114E-02 -.282E-02 -.479E+01 -.123E+02 -.288E+03 0.393E+01 0.139E+02 0.283E+03 0.844E+00 -.165E+01 0.546E+01 0.899E-03 0.130E-03 0.371E-03 0.534E+01 0.769E+01 0.992E+03 -.687E+01 -.999E+01 -.998E+03 0.151E+01 0.233E+01 0.635E+01 -.153E-02 -.198E-02 0.144E-01 -.186E+03 0.109E+03 -.204E+03 0.222E+03 -.130E+03 0.196E+03 -.355E+02 0.213E+02 0.816E+01 0.146E-02 0.138E-02 0.432E-03 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 -.695E-02 0.585E-02 0.207E-02 -.186E+03 0.109E+03 -.204E+03 0.222E+03 -.130E+03 0.196E+03 -.355E+02 0.213E+02 0.816E+01 0.142E-02 0.149E-02 0.117E-02 0.208E+03 -.165E+03 0.110E+04 -.240E+03 0.195E+03 -.111E+04 0.315E+02 -.298E+02 0.143E+02 0.417E-02 -.115E-01 0.102E-02 -.337E+02 -.103E+03 -.824E+03 0.374E+02 0.116E+03 0.856E+03 -.366E+01 -.132E+02 -.319E+02 0.170E-02 0.108E-02 -.262E-02 -.177E+01 0.220E+03 0.127E+04 0.204E+01 -.258E+03 -.131E+04 -.270E+00 0.388E+02 0.373E+02 -.109E-02 0.755E-02 0.625E-02 -.337E+02 -.103E+03 -.824E+03 0.374E+02 0.116E+03 0.856E+03 -.366E+01 -.132E+02 -.319E+02 0.168E-02 0.791E-03 -.276E-02 -.177E+01 0.220E+03 0.127E+04 0.204E+01 -.258E+03 -.131E+04 -.270E+00 0.388E+02 0.373E+02 -.118E-02 -.111E-01 -.165E-02 0.556E+01 -.186E+03 0.858E+02 -.734E+01 0.222E+03 -.121E+03 0.180E+01 -.361E+02 0.351E+02 0.328E-02 0.289E-02 -.138E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.593E+01 0.138E+02 -.298E+02 0.143E-02 0.372E-02 -.353E-02 0.556E+01 -.186E+03 0.858E+02 -.734E+01 0.222E+03 -.121E+03 0.180E+01 -.361E+02 0.351E+02 0.304E-02 0.144E-02 -.161E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.593E+01 0.138E+02 -.298E+02 -.179E-02 -.752E-02 0.159E-01 0.176E+03 0.144E+03 -.261E+03 -.209E+03 -.171E+03 0.256E+03 0.327E+02 0.270E+02 0.470E+01 0.117E-02 0.402E-02 -.887E-03 -.247E+03 -.923E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.181E+02 0.653E+01 -.550E-02 -.520E-02 0.736E-03 0.176E+03 0.144E+03 -.261E+03 -.209E+03 -.171E+03 0.256E+03 0.327E+02 0.270E+02 0.470E+01 0.105E-02 0.398E-02 -.171E-02 -.247E+03 -.923E+02 0.103E+04 0.282E+03 0.110E+03 -.103E+04 -.355E+02 -.181E+02 0.653E+01 0.748E-02 0.537E-02 0.496E-02 -.211E+02 -.227E+02 0.231E+03 0.123E+02 0.238E+02 -.270E+03 0.877E+01 -.106E+01 0.387E+02 -.282E-02 0.243E-02 0.221E-02 0.241E+02 0.377E+02 0.578E+03 -.174E+02 -.476E+02 -.551E+03 -.675E+01 0.999E+01 -.268E+02 -.567E-02 0.762E-02 0.352E-02 -.211E+02 -.227E+02 0.231E+03 0.123E+02 0.238E+02 -.270E+03 0.877E+01 -.106E+01 0.387E+02 -.356E-02 -.552E-03 0.384E-02 0.241E+02 0.377E+02 0.578E+03 -.174E+02 -.476E+02 -.551E+03 -.675E+01 0.999E+01 -.268E+02 0.977E-03 -.582E-02 0.100E-02 -.319E+02 0.317E+02 0.629E+02 0.696E+02 -.462E+02 -.475E+02 -.377E+02 0.145E+02 -.154E+02 -.676E-02 0.398E-02 -.770E-03 0.519E+02 -.593E+02 0.784E+03 -.781E+02 0.706E+02 -.777E+03 0.262E+02 -.113E+02 -.709E+01 -.338E-02 -.101E-01 0.762E-02 -.319E+02 0.317E+02 0.629E+02 0.696E+02 -.462E+02 -.475E+02 -.377E+02 0.145E+02 -.154E+02 -.748E-02 0.686E-02 -.145E-02 0.519E+02 -.593E+02 0.784E+03 -.781E+02 0.706E+02 -.777E+03 0.262E+02 -.113E+02 -.709E+01 0.236E-02 0.891E-02 0.663E-02 0.477E+02 -.230E+02 0.193E+03 -.684E+02 0.389E+02 -.166E+03 0.207E+02 -.160E+02 -.275E+02 -.295E-03 -.111E-02 0.964E-02 -.509E+02 -.683E+01 0.500E+03 0.358E+02 -.854E+01 -.475E+03 0.152E+02 0.154E+02 -.245E+02 -.354E-02 0.953E-03 -.346E-02 0.477E+02 -.230E+02 0.193E+03 -.684E+02 0.389E+02 -.166E+03 0.207E+02 -.160E+02 -.275E+02 -.302E-03 -.360E-02 0.238E-02 -.509E+02 -.683E+01 0.500E+03 0.358E+02 -.854E+01 -.475E+03 0.152E+02 0.154E+02 -.245E+02 0.126E-02 -.363E-03 0.451E-02 0.653E+01 -.289E+01 -.748E+03 -.233E+02 0.419E+01 0.775E+03 0.168E+02 -.126E+01 -.272E+02 0.580E-02 -.154E-03 -.203E-02 0.986E+01 0.444E+01 -.108E+04 -.261E+02 0.162E+02 0.110E+04 0.163E+02 -.206E+02 -.271E+02 0.190E-02 0.141E-02 0.417E-02 0.653E+01 -.289E+01 -.748E+03 -.233E+02 0.419E+01 0.775E+03 0.168E+02 -.126E+01 -.272E+02 0.578E-02 -.380E-03 -.191E-02 0.986E+01 0.444E+01 -.108E+04 -.261E+02 0.162E+02 0.110E+04 0.163E+02 -.206E+02 -.271E+02 0.189E-02 0.135E-02 0.406E-02 0.815E+01 0.303E+01 -.809E+03 0.601E+01 -.947E+00 0.837E+03 -.142E+02 -.206E+01 -.279E+02 -.152E-02 0.269E-03 0.240E-02 -.304E+02 0.119E+02 -.105E+04 0.668E+02 -.267E+01 0.106E+04 -.363E+02 -.916E+01 -.556E+01 0.223E-02 -.637E-03 0.124E-02 0.815E+01 0.303E+01 -.809E+03 0.601E+01 -.947E+00 0.837E+03 -.142E+02 -.206E+01 -.279E+02 -.154E-02 0.480E-03 0.228E-02 -.304E+02 0.119E+02 -.105E+04 0.668E+02 -.267E+01 0.106E+04 -.363E+02 -.916E+01 -.556E+01 0.222E-02 -.600E-03 0.134E-02 -.109E+02 -.411E+02 -.109E+04 0.239E+02 0.508E+02 0.105E+04 -.131E+02 -.966E+01 0.381E+02 -.112E-02 -.574E-02 0.414E-02 0.610E+01 -.132E+01 -.432E+03 -.569E+01 0.104E+02 0.459E+03 -.462E+00 -.906E+01 -.272E+02 0.104E-02 -.119E-02 -.231E-02 -.109E+02 -.411E+02 -.109E+04 0.239E+02 0.508E+02 0.105E+04 -.131E+02 -.966E+01 0.381E+02 -.112E-02 -.568E-02 0.413E-02 0.610E+01 -.132E+01 -.432E+03 -.569E+01 0.104E+02 0.459E+03 -.462E+00 -.906E+01 -.272E+02 0.990E-03 -.848E-03 -.181E-02 0.120E+02 -.454E+02 -.286E+02 -.143E+02 0.510E+02 0.343E+02 0.230E+01 -.556E+01 -.570E+01 0.115E-03 0.660E-04 0.296E-04 0.274E+01 0.184E+02 0.173E+03 -.820E+00 -.215E+02 -.178E+03 -.190E+01 0.315E+01 0.502E+01 -.154E-02 0.179E-02 0.157E-02 0.120E+02 -.454E+02 -.286E+02 -.143E+02 0.510E+02 0.343E+02 0.230E+01 -.556E+01 -.570E+01 0.664E-04 -.128E-03 0.310E-03 0.274E+01 0.184E+02 0.173E+03 -.820E+00 -.215E+02 -.178E+03 -.190E+01 0.315E+01 0.502E+01 0.104E-02 -.156E-02 -.216E-03 -.458E+02 0.333E+02 -.188E+01 0.515E+02 -.383E+02 0.530E+01 -.557E+01 0.503E+01 -.337E+01 0.164E-03 0.166E-03 0.248E-03 0.369E+02 -.207E+02 0.127E+03 -.417E+02 0.255E+02 -.128E+03 0.479E+01 -.482E+01 0.181E+01 -.760E-03 0.165E-02 -.105E-03 -.458E+02 0.333E+02 -.188E+01 0.515E+02 -.383E+02 0.530E+01 -.557E+01 0.503E+01 -.337E+01 0.400E-04 -.305E-03 0.367E-03 0.369E+02 -.207E+02 0.127E+03 -.417E+02 0.255E+02 -.128E+03 0.479E+01 -.482E+01 0.181E+01 0.259E-04 -.110E-02 0.125E-02 0.555E+02 0.423E+02 0.581E+02 -.615E+02 -.468E+02 -.616E+02 0.597E+01 0.454E+01 0.351E+01 -.696E-03 -.251E-03 -.113E-03 -.379E+02 -.219E+02 0.117E+03 0.444E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.651E+00 -.658E-03 -.130E-02 0.145E-02 0.555E+02 0.423E+02 0.581E+02 -.615E+02 -.468E+02 -.616E+02 0.597E+01 0.454E+01 0.351E+01 -.826E-03 0.378E-03 -.148E-03 -.379E+02 -.219E+02 0.117E+03 0.444E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.651E+00 0.101E-02 0.144E-02 0.384E-04 0.315E+02 -.634E+02 0.548E+01 -.345E+02 0.710E+02 -.463E+01 0.296E+01 -.764E+01 -.840E+00 -.333E-03 0.265E-03 0.179E-03 -.125E+02 0.270E+02 0.191E+03 0.134E+02 -.330E+02 -.196E+03 -.913E+00 0.594E+01 0.441E+01 -.745E-03 -.208E-02 0.613E-03 0.315E+02 -.634E+02 0.548E+01 -.345E+02 0.710E+02 -.463E+01 0.296E+01 -.764E+01 -.840E+00 -.434E-03 0.598E-03 -.200E-03 -.125E+02 0.270E+02 0.191E+03 0.134E+02 -.330E+02 -.196E+03 -.913E+00 0.594E+01 0.441E+01 0.742E-03 0.278E-02 0.811E-03 -.671E+02 -.559E+01 0.611E+02 0.747E+02 0.527E+01 -.629E+02 -.761E+01 0.304E+00 0.184E+01 -.231E-03 0.175E-03 0.117E-02 -.237E+01 -.285E+01 0.157E+03 -.491E+00 0.338E+01 -.162E+03 0.287E+01 -.501E+00 0.458E+01 -.979E-03 0.437E-04 -.699E-03 -.671E+02 -.559E+01 0.611E+02 0.747E+02 0.527E+01 -.629E+02 -.761E+01 0.304E+00 0.184E+01 -.530E-03 -.305E-03 -.152E-03 -.238E+01 -.285E+01 0.157E+03 -.491E+00 0.338E+01 -.162E+03 0.287E+01 -.501E+00 0.458E+01 0.138E-02 -.188E-03 0.213E-02 0.302E+02 0.348E+02 0.842E+02 -.326E+02 -.394E+02 -.883E+02 0.244E+01 0.454E+01 0.412E+01 -.387E-04 -.254E-03 0.156E-02 -.609E+02 -.391E+02 0.106E+03 0.677E+02 0.434E+02 -.108E+03 -.678E+01 -.425E+01 0.118E+01 -.509E-04 -.154E-03 -.155E-03 0.302E+02 0.348E+02 0.842E+02 -.326E+02 -.394E+02 -.883E+02 0.244E+01 0.454E+01 0.412E+01 0.138E-03 -.209E-03 -.454E-03 -.609E+02 -.391E+02 0.106E+03 0.677E+02 0.434E+02 -.108E+03 -.678E+01 -.425E+01 0.118E+01 0.150E-03 0.260E-03 0.751E-03 0.518E+01 -.171E+02 -.445E+02 -.650E+01 0.211E+02 0.391E+02 0.134E+01 -.395E+01 0.536E+01 0.322E-03 0.207E-03 -.345E-03 0.158E+02 0.686E+02 -.158E+03 -.166E+02 -.763E+02 0.157E+03 0.812E+00 0.765E+01 0.160E+01 0.301E-04 0.571E-04 0.241E-03 0.518E+01 -.171E+02 -.445E+02 -.650E+01 0.211E+02 0.391E+02 0.134E+01 -.395E+01 0.536E+01 0.318E-03 0.164E-03 -.291E-03 0.158E+02 0.686E+02 -.158E+03 -.166E+02 -.763E+02 0.157E+03 0.812E+00 0.765E+01 0.160E+01 0.289E-04 0.596E-04 0.218E-03 -.492E+02 0.138E+02 -.988E+02 0.552E+02 -.176E+02 0.972E+02 -.604E+01 0.380E+01 0.159E+01 0.231E-03 0.855E-04 -.999E-04 -.485E+02 -.137E+02 -.137E+03 0.542E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 -.160E-03 -.454E-04 0.418E-03 -.492E+02 0.138E+02 -.988E+02 0.552E+02 -.176E+02 0.972E+02 -.604E+01 0.380E+01 0.159E+01 0.225E-03 0.359E-04 -.884E-04 -.485E+02 -.137E+02 -.137E+03 0.542E+02 0.157E+02 0.133E+03 -.573E+01 -.196E+01 0.390E+01 -.163E-03 -.612E-04 0.396E-03 0.424E+02 0.199E+02 -.110E+03 -.480E+02 -.239E+02 0.108E+03 0.556E+01 0.399E+01 0.162E+01 -.704E-04 0.133E-04 0.165E-03 0.705E+02 -.255E+02 -.216E+03 -.776E+02 0.281E+02 0.220E+03 0.716E+01 -.258E+01 -.347E+01 -.771E-05 -.590E-04 0.172E-03 0.424E+02 0.199E+02 -.110E+03 -.480E+02 -.239E+02 0.108E+03 0.556E+01 0.399E+01 0.162E+01 -.723E-04 0.583E-04 0.155E-03 0.705E+02 -.255E+02 -.216E+03 -.776E+02 0.281E+02 0.220E+03 0.716E+01 -.258E+01 -.347E+01 -.835E-05 -.532E-04 0.183E-03 -.342E+01 -.188E+02 -.536E+02 0.449E+01 0.230E+02 0.483E+02 -.111E+01 -.414E+01 0.533E+01 -.146E-03 -.721E-04 0.359E-03 0.628E+01 0.478E+02 -.130E+03 -.802E+01 -.538E+02 0.126E+03 0.171E+01 0.590E+01 0.394E+01 0.210E-03 0.874E-04 0.114E-04 -.342E+01 -.188E+02 -.536E+02 0.449E+01 0.230E+02 0.483E+02 -.111E+01 -.414E+01 0.533E+01 -.153E-03 -.298E-04 0.305E-03 0.628E+01 0.478E+02 -.130E+03 -.802E+01 -.538E+02 0.126E+03 0.171E+01 0.590E+01 0.394E+01 0.208E-03 0.833E-04 0.354E-04 0.658E+02 -.382E+02 -.223E+03 -.723E+02 0.418E+02 0.227E+03 0.647E+01 -.364E+01 -.383E+01 -.205E-03 -.158E-03 0.338E-03 0.385E+02 0.246E+01 -.389E+01 -.450E+02 -.309E+01 -.665E+00 0.650E+01 0.609E+00 0.457E+01 -.675E-04 -.291E-03 -.674E-05 0.658E+02 -.382E+02 -.223E+03 -.723E+02 0.418E+02 0.227E+03 0.647E+01 -.364E+01 -.383E+01 -.206E-03 -.153E-03 0.336E-03 0.385E+02 0.246E+01 -.389E+01 -.450E+02 -.309E+01 -.665E+00 0.650E+01 0.609E+00 0.457E+01 -.871E-04 -.214E-03 0.106E-03 -.421E+02 0.450E+02 -.239E+03 0.463E+02 -.500E+02 0.244E+03 -.419E+01 0.501E+01 -.529E+01 -.418E-04 -.563E-04 0.820E-04 -.323E+02 0.208E+02 -.115E+02 0.386E+02 -.233E+02 0.768E+01 -.627E+01 0.251E+01 0.381E+01 -.717E-04 0.253E-04 0.586E-04 -.421E+02 0.450E+02 -.239E+03 0.463E+02 -.500E+02 0.244E+03 -.419E+01 0.501E+01 -.529E+01 -.417E-04 -.609E-04 0.811E-04 -.323E+02 0.208E+02 -.115E+02 0.386E+02 -.233E+02 0.768E+01 -.627E+01 0.251E+01 0.381E+01 -.702E-04 -.315E-04 -.756E-04 ----------------------------------------------------------------------------------------------- 0.152E+02 0.500E+02 0.907E+02 -.831E-12 0.618E-12 -.389E-11 -.152E+02 -.500E+02 -.908E+02 -.392E-02 0.287E-03 0.949E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11917 -0.10476 15.11539 -0.025622 -0.035709 0.014116 3.48607 4.84554 15.11539 -0.025622 -0.035709 0.014116 6.88770 9.09993 21.19736 -0.012508 -0.007106 0.016696 3.28246 4.14963 21.19736 -0.012508 -0.007106 0.016696 3.13737 8.13376 18.86767 -0.001678 -0.093770 0.000793 3.86178 1.64568 12.58381 -0.026507 0.027084 0.067820 6.74261 3.18347 18.86767 -0.001678 -0.093770 0.000793 0.25654 6.59597 12.58381 -0.026507 0.027084 0.067820 0.78000 2.37608 18.70932 -0.024286 0.023213 0.015164 6.41855 7.61874 12.38476 -0.013258 -0.010328 0.003859 4.38523 7.32637 18.70932 -0.024286 0.023213 0.015164 2.81332 2.66845 12.38476 -0.013258 -0.010328 0.003859 3.19922 8.79370 20.27087 0.021912 -0.003601 0.027280 3.86661 0.58713 11.60635 -0.014485 -0.048238 -0.005075 6.80446 3.84341 20.27087 0.021912 -0.003601 0.027280 0.26137 5.53743 11.60635 -0.014485 -0.048238 -0.005075 3.02806 9.16839 17.86708 0.023340 0.047795 -0.019839 3.62486 1.01859 14.00862 0.005003 -0.008102 -0.034775 6.63330 4.21810 17.86708 0.023340 0.047795 -0.019839 0.01963 5.96889 14.00862 0.005003 -0.008102 -0.034775 1.97603 7.19855 18.89004 0.027857 0.014405 0.009506 5.20551 2.33594 12.69284 0.028097 0.024779 -0.000979 5.58127 2.24826 18.89004 0.027857 0.014405 0.009506 1.60028 7.28623 12.69284 0.028097 0.024779 -0.000979 1.30123 0.78015 16.38460 -0.011874 0.004501 -0.045193 5.37581 8.91036 14.32777 -0.038738 0.046483 0.011460 4.90647 5.73044 16.38460 -0.011874 0.004501 -0.045193 1.77057 3.96006 14.32777 -0.038738 0.046483 0.011460 2.10314 4.96390 16.85834 -0.039265 0.041249 -0.004784 4.84759 4.76837 13.68961 0.016016 -0.029113 -0.032219 5.70837 0.01360 16.85834 -0.039265 0.041249 -0.004784 1.24236 9.71866 13.68961 0.016016 -0.029113 -0.032219 0.55386 7.82248 15.81688 0.024776 0.022516 0.009208 6.62262 1.92926 14.74012 -0.001230 -0.008305 0.006969 4.15910 2.87219 15.81688 0.024776 0.022516 0.009208 3.01738 6.87956 14.74012 -0.001230 -0.008305 0.006969 1.15770 0.60388 20.58541 -0.020694 0.019664 0.006230 1.28729 7.92970 21.93125 0.017842 0.036659 -0.030270 4.76294 5.55418 20.58541 -0.020694 0.019664 0.006230 4.89253 2.97941 21.93125 0.017842 0.036659 -0.030270 1.68411 5.40262 20.77644 -0.016894 0.007858 -0.000699 1.96878 2.72445 22.07587 0.041379 0.047796 0.029016 5.28934 0.45233 20.77644 -0.016894 0.007858 -0.000699 5.57402 7.67474 22.07587 0.041379 0.047796 0.029016 3.41831 5.08526 23.13669 -0.065406 0.047768 -0.023029 3.20755 3.22357 19.43355 -0.050206 -0.000602 0.001412 7.02355 0.13496 23.13669 -0.065406 0.047768 -0.023029 6.81279 8.17387 19.43355 -0.050206 -0.000602 0.001412 1.04009 1.42025 17.07176 -0.033376 0.008888 0.030832 5.69491 8.39589 13.49389 0.026564 -0.007136 -0.030873 4.64532 6.37055 17.07176 -0.033376 0.008888 0.030832 2.08967 3.44560 13.49389 0.026564 -0.007136 -0.030873 1.95677 0.19158 16.80816 0.028277 -0.034068 0.026666 4.69561 9.60612 14.05606 0.056986 -0.031411 0.009115 5.56200 5.14187 16.80816 0.028277 -0.034068 0.026666 1.09037 4.65582 14.05606 0.056986 -0.031411 0.009115 1.38187 4.44739 16.44457 0.010456 0.020596 0.001025 5.72597 5.23550 13.77475 0.016067 0.023196 0.027229 4.98710 9.39769 16.44457 0.010456 0.020596 0.001025 2.12074 0.28520 13.77475 0.016067 0.023196 0.027229 1.73207 5.86602 16.94751 0.002346 -0.056331 -0.039005 4.98501 3.96661 13.11073 -0.019905 0.016148 0.023304 5.33730 0.91572 16.94751 0.002346 -0.056331 -0.039005 1.37978 8.91690 13.11073 -0.019905 0.016148 0.023304 1.51420 7.78102 15.57988 -0.045895 0.011238 -0.014209 6.06781 2.04189 13.85487 -0.009277 0.008317 -0.018588 5.11944 2.83072 15.57988 -0.045895 0.011238 -0.014209 2.46257 6.99218 13.85487 -0.009277 0.008317 -0.018588 0.19642 7.12006 15.16361 -0.029555 -0.034672 0.005532 0.23353 2.44711 14.58743 0.009586 0.010068 -0.010049 3.80166 2.16976 15.16361 -0.029555 -0.034672 0.005532 3.83877 7.39741 14.58743 0.009586 0.010068 -0.010049 0.96579 1.19197 19.77973 0.010963 0.016762 -0.019152 1.19250 6.96872 21.71854 -0.001818 -0.022757 -0.033976 4.57103 6.14227 19.77973 0.010963 0.016762 -0.019152 4.79773 2.01843 21.71854 -0.001818 -0.022757 -0.033976 1.98194 0.08229 20.35710 0.004733 -0.018722 -0.042187 2.08307 8.19095 21.37490 0.003445 -0.001621 0.026361 5.58717 5.03258 20.35710 0.004733 -0.018722 -0.042187 5.68830 3.24065 21.37490 0.003445 -0.001621 0.026361 0.88817 4.83298 20.52993 -0.004561 0.014356 0.014034 1.12994 3.01767 22.46999 0.025214 0.030066 -0.017074 4.49341 -0.11731 20.52993 -0.004561 0.014356 0.014034 4.73518 7.96797 22.46999 0.025214 0.030066 -0.017074 1.84160 6.01628 19.98297 -0.021091 -0.027772 0.002628 1.71326 1.92015 21.53370 -0.013878 -0.043325 -0.021402 5.44684 1.06599 19.98297 -0.021091 -0.027772 0.002628 5.31850 6.87044 21.53370 -0.013878 -0.043325 -0.021402 2.66691 5.49166 23.60459 0.035035 -0.025645 -0.016063 2.40788 3.14291 18.86152 0.055390 -0.010747 0.049124 6.27215 0.54137 23.60459 0.035035 -0.025645 -0.016063 6.01312 8.09321 18.86152 0.055390 -0.010747 0.049124 0.27643 -0.43952 23.77174 0.008438 -0.032072 0.030565 0.39928 7.85180 18.94192 0.042286 0.019748 -0.006503 3.88166 4.51077 23.77174 0.008438 -0.032072 0.030565 4.00451 2.90151 18.94192 0.042286 0.019748 -0.006503 ----------------------------------------------------------------------------------- total drift: -0.002808 -0.002585 0.005640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5657897546 eV energy without entropy= -504.5503494689 energy(sigma->0) = -504.55806961 d Force = 0.1640523E-02[ 0.144E-02, 0.185E-02] d Energy = 0.1655498E-02-0.150E-04 d Force =-0.4561115E+01[-0.456E+01,-0.457E+01] d Ewald =-0.4561115E+01-0.635E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001655 1 .order -0.001641 -0.001846 -0.001435 (g-gl).g = 0.172E-01 g.g = 0.154E-01 gl.gl = 0.864E-02 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho =-0.717E-04 gamma = 1.98914 trial = 0.12115 opt step = 0.48460 (harmonic = 0.54520) maximal distance =0.00818522 next E = -504.568287 (d E = -0.00415) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2863971E-02 (-0.3071650E+00) number of electron 319.9999980 magnetization augmentation part 24.2782469 magnetization free energy = -0.499352815514E+03 energy without entropy= -0.499336539158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6168505E-02 (-0.6118772E-02) number of electron 319.9999980 magnetization augmentation part 24.2933113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 0.8131 free energy = -0.499358984019E+03 energy without entropy= -0.499347247416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2551711E-02 (-0.4069827E-03) number of electron 319.9999980 magnetization augmentation part 24.2518753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 1.0661 0.2178 free energy = -0.499361535730E+03 energy without entropy= -0.499340552553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3295762E-02 (-0.4544174E-03) number of electron 319.9999980 magnetization augmentation part 24.2863542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.9744 0.9493 0.1925 free energy = -0.499358239968E+03 energy without entropy= -0.499344094088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4600129E-03 (-0.6752570E-03) number of electron 319.9999980 magnetization augmentation part 24.2830519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 2.2413 0.9559 0.2581 0.1889 free energy = -0.499358699981E+03 energy without entropy= -0.499343772573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5115068E-03 (-0.2775356E-03) number of electron 319.9999980 magnetization augmentation part 24.2818883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 2.2909 0.9270 0.9270 0.1897 0.2480 free energy = -0.499358188474E+03 energy without entropy= -0.499342649228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5852424E-05 (-0.9418881E-05) number of electron 319.9999980 magnetization augmentation part 24.2818883 magnetization free energy = -0.499358182622E+03 energy without entropy= -0.499342902370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5749 2 -41.5749 3 -44.5529 4 -44.5529 5 -99.8401 6 -96.0114 7 -99.8401 8 -96.0112 9 -79.5991 10 -75.7049 11 -79.5991 12 -75.7046 13 -79.8370 14 -75.3113 15 -79.8370 16 -75.3119 17 -79.1750 18 -76.1516 19 -79.1750 20 -76.1513 21 -79.5440 22 -75.9594 23 -79.5439 24 -75.9596 25 -78.3678 26 -77.0698 27 -78.3678 28 -77.0698 29 -78.6653 30 -76.5539 31 -78.6653 32 -76.5539 33 -77.4897 34 -77.3970 35 -77.4897 36 -77.3968 37 -80.5427 38 -80.6265 39 -80.5427 40 -80.6265 41 -80.4679 42 -80.7970 43 -80.4679 44 -80.7970 45 -81.7091 46 -79.8105 47 -81.7091 48 -79.8105 49 -42.3012 50 -39.6060 51 -42.3012 52 -39.6061 53 -42.1090 54 -40.1489 55 -42.1090 56 -40.1490 57 -42.3690 58 -39.8152 59 -42.3690 60 -39.8151 61 -42.4172 62 -39.7359 63 -42.4171 64 -39.7358 65 -41.1662 66 -39.6474 67 -41.1662 68 -39.6472 69 -40.2210 70 -41.1507 71 -40.2210 72 -41.1506 73 -43.3559 74 -44.1733 75 -43.3559 76 -44.1733 77 -43.7878 78 -43.8147 79 -43.7878 80 -43.8147 81 -43.5271 82 -44.9074 83 -43.5271 84 -44.9074 85 -43.3836 86 -43.7964 87 -43.3836 88 -43.7964 89 -45.5736 90 -43.2016 91 -45.5736 92 -43.2016 93 -45.4436 94 -43.0729 95 -45.4436 96 -43.0729 E-fermi : -1.8320 XC(G=0): -4.3259 alpha+bet : -3.1374 Fermi energy: -1.8319946832 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2818 2.00000 2 -28.2651 2.00000 3 -26.3806 2.00000 4 -26.3734 2.00000 5 -25.5992 2.00000 6 -25.5505 2.00000 7 -25.3898 2.00000 8 -25.3540 2.00000 9 -25.1968 2.00000 10 -25.0229 2.00000 11 -24.9274 2.00000 12 -24.9076 2.00000 13 -24.4701 2.00000 14 -24.4635 2.00000 15 -24.4234 2.00000 16 -24.4034 2.00000 17 -24.1307 2.00000 18 -24.1115 2.00000 19 -24.1035 2.00000 20 -24.0812 2.00000 21 -23.9428 2.00000 22 -23.8276 2.00000 23 -23.3983 2.00000 24 -23.3845 2.00000 25 -23.1283 2.00000 26 -23.1130 2.00000 27 -22.1841 2.00000 28 -22.1765 2.00000 29 -21.8448 2.00000 30 -21.8431 2.00000 31 -21.5888 2.00000 32 -21.5047 2.00000 33 -21.2375 2.00000 34 -21.1472 2.00000 35 -20.3313 2.00000 36 -20.2944 2.00000 37 -20.2839 2.00000 38 -20.2502 2.00000 39 -20.1088 2.00000 40 -20.0251 2.00000 41 -14.6153 2.00000 42 -14.2784 2.00000 43 -14.2587 2.00000 44 -14.1833 2.00000 45 -13.6232 2.00000 46 -13.4656 2.00000 47 -13.2769 2.00000 48 -13.2029 2.00000 49 -13.1300 2.00000 50 -12.8382 2.00000 51 -12.7782 2.00000 52 -12.6454 2.00000 53 -12.5560 2.00000 54 -12.5024 2.00000 55 -11.8725 2.00000 56 -11.7016 2.00000 57 -11.5580 2.00000 58 -11.4508 2.00000 59 -11.3721 2.00000 60 -11.3308 2.00000 61 -11.2702 2.00000 62 -11.2086 2.00000 63 -11.1265 2.00000 64 -10.9703 2.00000 65 -10.8290 2.00000 66 -10.7723 2.00000 67 -10.6091 2.00000 68 -10.5879 2.00000 69 -10.4270 2.00000 70 -10.3257 2.00000 71 -10.1961 2.00000 72 -10.0737 2.00000 73 -10.0136 2.00000 74 -9.9691 2.00000 75 -9.9291 2.00000 76 -9.8944 2.00000 77 -9.8772 2.00000 78 -9.7593 2.00000 79 -9.6309 2.00000 80 -9.5835 2.00000 81 -9.5615 2.00000 82 -9.4911 2.00000 83 -9.4251 2.00000 84 -9.3952 2.00000 85 -9.1617 2.00000 86 -8.6705 2.00000 87 -8.6449 2.00000 88 -8.4916 2.00000 89 -8.4769 2.00000 90 -8.3688 2.00000 91 -8.3405 2.00000 92 -8.2887 2.00000 93 -8.2221 2.00000 94 -8.1840 2.00000 95 -8.1514 2.00000 96 -8.1276 2.00000 97 -8.0116 2.00000 98 -7.9792 2.00000 99 -7.8827 2.00000 100 -7.7982 2.00000 101 -7.7780 2.00000 102 -7.7666 2.00000 103 -7.7072 2.00000 104 -7.7065 2.00000 105 -7.6363 2.00000 106 -7.6340 2.00000 107 -7.6160 2.00000 108 -7.5582 2.00000 109 -7.5429 2.00000 110 -7.4988 2.00000 111 -7.4806 2.00000 112 -7.4586 2.00000 113 -7.4569 2.00000 114 -7.2436 2.00000 115 -7.0974 2.00000 116 -6.9470 2.00000 117 -6.7948 2.00000 118 -6.7703 2.00000 119 -6.7071 2.00000 120 -6.7021 2.00000 121 -6.6360 2.00000 122 -6.6028 2.00000 123 -6.5316 2.00000 124 -6.4270 2.00000 125 -6.2870 2.00000 126 -6.0890 2.00000 127 -6.0338 2.00000 128 -5.9678 2.00000 129 -5.8930 2.00000 130 -5.8916 2.00000 131 -5.8569 2.00000 132 -5.7759 2.00000 133 -5.4687 2.00000 134 -5.3969 2.00000 135 -5.2428 2.00000 136 -5.2252 2.00000 137 -5.0000 2.00000 138 -4.9558 2.00000 139 -4.8792 2.00000 140 -4.7265 2.00000 141 -4.5721 2.00000 142 -4.4452 2.00000 143 -4.4014 2.00000 144 -4.3207 2.00000 145 -4.2292 2.00000 146 -4.1723 2.00000 147 -3.9379 2.00000 148 -3.9087 2.00000 149 -3.7746 2.00000 150 -3.7728 2.00000 151 -3.6771 2.00000 152 -3.6727 2.00000 153 -3.4708 2.00000 154 -3.4087 2.00000 155 -2.4793 2.00000 156 -2.3982 2.00000 157 -2.2064 2.00000 158 -2.1205 2.00000 159 -1.9093 1.97125 160 -1.8779 1.80589 161 -1.8252 0.84718 162 -0.6227 0.00000 163 -0.0822 0.00000 164 -0.0350 0.00000 165 0.6530 0.00000 166 0.9936 0.00000 167 1.4346 0.00000 168 1.5493 0.00000 169 1.7114 0.00000 170 1.8131 0.00000 171 2.0478 0.00000 172 2.1356 0.00000 173 2.4072 0.00000 174 2.4691 0.00000 175 2.6633 0.00000 176 2.6674 0.00000 177 2.7857 0.00000 178 2.8627 0.00000 179 2.9912 0.00000 180 3.0699 0.00000 181 3.0809 0.00000 182 3.1787 0.00000 183 3.1838 0.00000 184 3.3472 0.00000 185 3.3569 0.00000 186 3.4872 0.00000 187 3.5108 0.00000 188 3.5994 0.00000 189 3.6165 0.00000 190 3.7895 0.00000 191 3.7956 0.00000 192 3.9996 0.00000 193 4.0342 0.00000 194 4.1513 0.00000 195 4.2013 0.00000 196 4.2290 0.00000 197 4.2704 0.00000 198 4.3571 0.00000 199 4.4709 0.00000 200 4.5234 0.00000 201 4.6214 0.00000 202 4.7285 0.00000 203 4.9304 0.00000 204 4.9320 0.00000 205 4.9848 0.00000 206 5.0081 0.00000 207 5.0968 0.00000 208 5.2050 0.00000 209 5.3026 0.00000 210 5.3489 0.00000 211 5.3808 0.00000 212 5.3824 0.00000 213 5.4752 0.00000 214 5.5685 0.00000 215 5.5831 0.00000 216 5.6113 0.00000 217 5.6652 0.00000 218 5.7013 0.00000 219 5.7796 0.00000 220 5.8194 0.00000 221 5.8500 0.00000 222 5.9193 0.00000 223 5.9360 0.00000 224 5.9785 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2755 2.00000 2 -28.2671 2.00000 3 -26.3786 2.00000 4 -26.3750 2.00000 5 -25.5878 2.00000 6 -25.5635 2.00000 7 -25.3828 2.00000 8 -25.3651 2.00000 9 -25.1560 2.00000 10 -25.0652 2.00000 11 -24.9362 2.00000 12 -24.9254 2.00000 13 -24.5193 2.00000 14 -24.5116 2.00000 15 -24.4177 2.00000 16 -24.4077 2.00000 17 -24.1660 2.00000 18 -24.1610 2.00000 19 -24.0121 2.00000 20 -23.9873 2.00000 21 -23.8956 2.00000 22 -23.8251 2.00000 23 -23.3985 2.00000 24 -23.3916 2.00000 25 -23.1229 2.00000 26 -23.1149 2.00000 27 -22.1800 2.00000 28 -22.1758 2.00000 29 -21.8689 2.00000 30 -21.8663 2.00000 31 -21.5482 2.00000 32 -21.5049 2.00000 33 -21.2111 2.00000 34 -21.1689 2.00000 35 -20.3188 2.00000 36 -20.2962 2.00000 37 -20.2864 2.00000 38 -20.2739 2.00000 39 -20.0819 2.00000 40 -20.0401 2.00000 41 -14.5930 2.00000 42 -14.4098 2.00000 43 -14.2706 2.00000 44 -14.2630 2.00000 45 -13.6176 2.00000 46 -13.5262 2.00000 47 -13.2709 2.00000 48 -13.2177 2.00000 49 -12.9782 2.00000 50 -12.9638 2.00000 51 -12.8567 2.00000 52 -12.7509 2.00000 53 -12.5306 2.00000 54 -12.3646 2.00000 55 -11.8266 2.00000 56 -11.7836 2.00000 57 -11.4794 2.00000 58 -11.4487 2.00000 59 -11.2637 2.00000 60 -11.2416 2.00000 61 -11.1633 2.00000 62 -11.1451 2.00000 63 -11.0423 2.00000 64 -10.9372 2.00000 65 -10.8172 2.00000 66 -10.7136 2.00000 67 -10.6683 2.00000 68 -10.5947 2.00000 69 -10.4630 2.00000 70 -10.4021 2.00000 71 -10.1372 2.00000 72 -10.0386 2.00000 73 -9.9852 2.00000 74 -9.9668 2.00000 75 -9.9533 2.00000 76 -9.8898 2.00000 77 -9.7904 2.00000 78 -9.7676 2.00000 79 -9.7123 2.00000 80 -9.6559 2.00000 81 -9.5278 2.00000 82 -9.4542 2.00000 83 -9.4364 2.00000 84 -9.3612 2.00000 85 -9.1219 2.00000 86 -8.8321 2.00000 87 -8.6089 2.00000 88 -8.5047 2.00000 89 -8.4791 2.00000 90 -8.3916 2.00000 91 -8.3494 2.00000 92 -8.3144 2.00000 93 -8.2114 2.00000 94 -8.1856 2.00000 95 -8.0927 2.00000 96 -8.0731 2.00000 97 -7.9694 2.00000 98 -7.9518 2.00000 99 -7.9247 2.00000 100 -7.8962 2.00000 101 -7.8350 2.00000 102 -7.8290 2.00000 103 -7.7618 2.00000 104 -7.7259 2.00000 105 -7.6975 2.00000 106 -7.6029 2.00000 107 -7.5975 2.00000 108 -7.5596 2.00000 109 -7.5238 2.00000 110 -7.5206 2.00000 111 -7.4609 2.00000 112 -7.4430 2.00000 113 -7.4158 2.00000 114 -7.3577 2.00000 115 -7.0141 2.00000 116 -6.9802 2.00000 117 -6.7949 2.00000 118 -6.7747 2.00000 119 -6.6867 2.00000 120 -6.6645 2.00000 121 -6.6571 2.00000 122 -6.6223 2.00000 123 -6.4117 2.00000 124 -6.3989 2.00000 125 -6.2438 2.00000 126 -6.1304 2.00000 127 -6.0916 2.00000 128 -6.0773 2.00000 129 -5.9008 2.00000 130 -5.8948 2.00000 131 -5.8713 2.00000 132 -5.8704 2.00000 133 -5.4992 2.00000 134 -5.4447 2.00000 135 -5.2291 2.00000 136 -5.2074 2.00000 137 -4.9958 2.00000 138 -4.9796 2.00000 139 -4.8693 2.00000 140 -4.7971 2.00000 141 -4.5322 2.00000 142 -4.4802 2.00000 143 -4.3431 2.00000 144 -4.3048 2.00000 145 -4.2395 2.00000 146 -4.2299 2.00000 147 -3.9277 2.00000 148 -3.9259 2.00000 149 -3.7646 2.00000 150 -3.7535 2.00000 151 -3.6931 2.00000 152 -3.6901 2.00000 153 -3.4450 2.00000 154 -3.4127 2.00000 155 -2.4509 2.00000 156 -2.4114 2.00000 157 -2.1813 2.00000 158 -2.1393 2.00000 159 -1.9076 1.96747 160 -1.8919 1.90963 161 -1.4804 0.00000 162 -0.7208 0.00000 163 -0.0675 0.00000 164 0.2417 0.00000 165 0.4149 0.00000 166 0.8535 0.00000 167 1.1117 0.00000 168 1.4802 0.00000 169 1.5651 0.00000 170 1.8749 0.00000 171 2.1363 0.00000 172 2.3065 0.00000 173 2.3948 0.00000 174 2.5371 0.00000 175 2.6404 0.00000 176 2.7278 0.00000 177 2.8456 0.00000 178 2.8677 0.00000 179 3.0931 0.00000 180 3.1350 0.00000 181 3.2332 0.00000 182 3.2689 0.00000 183 3.3190 0.00000 184 3.3693 0.00000 185 3.3827 0.00000 186 3.4041 0.00000 187 3.5269 0.00000 188 3.6687 0.00000 189 3.7768 0.00000 190 3.8193 0.00000 191 3.8212 0.00000 192 3.9128 0.00000 193 4.0292 0.00000 194 4.1092 0.00000 195 4.1463 0.00000 196 4.3242 0.00000 197 4.4603 0.00000 198 4.4803 0.00000 199 4.5130 0.00000 200 4.5793 0.00000 201 4.6294 0.00000 202 4.7058 0.00000 203 4.7876 0.00000 204 4.8112 0.00000 205 4.8279 0.00000 206 4.9914 0.00000 207 5.0443 0.00000 208 5.1405 0.00000 209 5.1752 0.00000 210 5.2446 0.00000 211 5.3803 0.00000 212 5.4140 0.00000 213 5.4571 0.00000 214 5.4926 0.00000 215 5.5604 0.00000 216 5.5708 0.00000 217 5.6560 0.00000 218 5.7688 0.00000 219 5.7885 0.00000 220 5.7978 0.00000 221 5.8870 0.00000 222 5.9149 0.00000 223 5.9694 0.00000 224 6.0732 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2735 2.00000 2 -28.2735 2.00000 3 -26.3770 2.00000 4 -26.3770 2.00000 5 -25.5717 2.00000 6 -25.5717 2.00000 7 -25.3952 2.00000 8 -25.3952 2.00000 9 -25.0719 2.00000 10 -25.0719 2.00000 11 -24.9380 2.00000 12 -24.9380 2.00000 13 -24.4673 2.00000 14 -24.4673 2.00000 15 -24.4135 2.00000 16 -24.4134 2.00000 17 -24.1273 2.00000 18 -24.1273 2.00000 19 -24.0903 2.00000 20 -24.0903 2.00000 21 -23.8771 2.00000 22 -23.8771 2.00000 23 -23.3917 2.00000 24 -23.3917 2.00000 25 -23.1213 2.00000 26 -23.1213 2.00000 27 -22.1806 2.00000 28 -22.1806 2.00000 29 -21.8444 2.00000 30 -21.8444 2.00000 31 -21.5454 2.00000 32 -21.5454 2.00000 33 -21.1960 2.00000 34 -21.1959 2.00000 35 -20.3090 2.00000 36 -20.3090 2.00000 37 -20.2672 2.00000 38 -20.2672 2.00000 39 -20.0676 2.00000 40 -20.0675 2.00000 41 -14.4561 2.00000 42 -14.4561 2.00000 43 -14.2670 2.00000 44 -14.2670 2.00000 45 -13.3893 2.00000 46 -13.3893 2.00000 47 -13.2931 2.00000 48 -13.2931 2.00000 49 -12.9999 2.00000 50 -12.9999 2.00000 51 -12.7439 2.00000 52 -12.7439 2.00000 53 -12.5956 2.00000 54 -12.5956 2.00000 55 -11.6707 2.00000 56 -11.6707 2.00000 57 -11.5286 2.00000 58 -11.5286 2.00000 59 -11.3489 2.00000 60 -11.3489 2.00000 61 -11.2251 2.00000 62 -11.2251 2.00000 63 -11.0615 2.00000 64 -11.0615 2.00000 65 -10.7688 2.00000 66 -10.7688 2.00000 67 -10.6176 2.00000 68 -10.6176 2.00000 69 -10.5324 2.00000 70 -10.5324 2.00000 71 -10.0923 2.00000 72 -10.0923 2.00000 73 -9.9992 2.00000 74 -9.9992 2.00000 75 -9.8672 2.00000 76 -9.8672 2.00000 77 -9.6763 2.00000 78 -9.6763 2.00000 79 -9.6327 2.00000 80 -9.6326 2.00000 81 -9.5692 2.00000 82 -9.5692 2.00000 83 -9.4596 2.00000 84 -9.4595 2.00000 85 -8.9746 2.00000 86 -8.9746 2.00000 87 -8.5206 2.00000 88 -8.5206 2.00000 89 -8.4055 2.00000 90 -8.4055 2.00000 91 -8.3006 2.00000 92 -8.3006 2.00000 93 -8.2474 2.00000 94 -8.2474 2.00000 95 -8.0965 2.00000 96 -8.0964 2.00000 97 -7.9891 2.00000 98 -7.9891 2.00000 99 -7.8512 2.00000 100 -7.8512 2.00000 101 -7.7887 2.00000 102 -7.7887 2.00000 103 -7.6581 2.00000 104 -7.6581 2.00000 105 -7.6012 2.00000 106 -7.6012 2.00000 107 -7.5600 2.00000 108 -7.5599 2.00000 109 -7.5441 2.00000 110 -7.5441 2.00000 111 -7.5099 2.00000 112 -7.5099 2.00000 113 -7.3626 2.00000 114 -7.3626 2.00000 115 -7.0768 2.00000 116 -7.0768 2.00000 117 -6.8414 2.00000 118 -6.8414 2.00000 119 -6.6610 2.00000 120 -6.6610 2.00000 121 -6.6276 2.00000 122 -6.6276 2.00000 123 -6.4482 2.00000 124 -6.4482 2.00000 125 -6.1379 2.00000 126 -6.1379 2.00000 127 -6.0306 2.00000 128 -6.0306 2.00000 129 -5.8972 2.00000 130 -5.8972 2.00000 131 -5.8172 2.00000 132 -5.8172 2.00000 133 -5.4174 2.00000 134 -5.4174 2.00000 135 -5.2430 2.00000 136 -5.2429 2.00000 137 -4.9780 2.00000 138 -4.9780 2.00000 139 -4.7856 2.00000 140 -4.7856 2.00000 141 -4.5029 2.00000 142 -4.5028 2.00000 143 -4.3552 2.00000 144 -4.3552 2.00000 145 -4.2365 2.00000 146 -4.2364 2.00000 147 -3.9238 2.00000 148 -3.9238 2.00000 149 -3.7453 2.00000 150 -3.7452 2.00000 151 -3.7079 2.00000 152 -3.7078 2.00000 153 -3.4339 2.00000 154 -3.4339 2.00000 155 -2.4337 2.00000 156 -2.4336 2.00000 157 -2.1630 2.00000 158 -2.1630 2.00000 159 -1.8969 1.93343 160 -1.8968 1.93321 161 -1.4278 0.00000 162 -1.4278 0.00000 163 0.3164 0.00000 164 0.3164 0.00000 165 1.0372 0.00000 166 1.0372 0.00000 167 1.1396 0.00000 168 1.1396 0.00000 169 1.6219 0.00000 170 1.6219 0.00000 171 1.9374 0.00000 172 1.9374 0.00000 173 2.4112 0.00000 174 2.4112 0.00000 175 2.7723 0.00000 176 2.7723 0.00000 177 2.9129 0.00000 178 2.9129 0.00000 179 3.1352 0.00000 180 3.1352 0.00000 181 3.1835 0.00000 182 3.1835 0.00000 183 3.2770 0.00000 184 3.2770 0.00000 185 3.4075 0.00000 186 3.4075 0.00000 187 3.6080 0.00000 188 3.6080 0.00000 189 3.7095 0.00000 190 3.7096 0.00000 191 3.9503 0.00000 192 3.9503 0.00000 193 4.2276 0.00000 194 4.2276 0.00000 195 4.2523 0.00000 196 4.2523 0.00000 197 4.3636 0.00000 198 4.3637 0.00000 199 4.4396 0.00000 200 4.4396 0.00000 201 4.6992 0.00000 202 4.6994 0.00000 203 4.7903 0.00000 204 4.7904 0.00000 205 4.9332 0.00000 206 4.9332 0.00000 207 5.0173 0.00000 208 5.0173 0.00000 209 5.0872 0.00000 210 5.0872 0.00000 211 5.2886 0.00000 212 5.2887 0.00000 213 5.4412 0.00000 214 5.4414 0.00000 215 5.6220 0.00000 216 5.6222 0.00000 217 5.6818 0.00000 218 5.6818 0.00000 219 5.7005 0.00000 220 5.7006 0.00000 221 5.8323 0.00000 222 5.8323 0.00000 223 5.8967 0.00000 224 5.8968 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2723 2.00000 2 -28.2703 2.00000 3 -26.3771 2.00000 4 -26.3765 2.00000 5 -25.5827 2.00000 6 -25.5543 2.00000 7 -25.4028 2.00000 8 -25.3991 2.00000 9 -25.0694 2.00000 10 -25.0616 2.00000 11 -24.9755 2.00000 12 -24.9293 2.00000 13 -24.5261 2.00000 14 -24.5180 2.00000 15 -24.4130 2.00000 16 -24.4124 2.00000 17 -24.1677 2.00000 18 -24.1603 2.00000 19 -24.0197 2.00000 20 -23.9703 2.00000 21 -23.8917 2.00000 22 -23.8315 2.00000 23 -23.3953 2.00000 24 -23.3946 2.00000 25 -23.1262 2.00000 26 -23.1120 2.00000 27 -22.1789 2.00000 28 -22.1772 2.00000 29 -21.8747 2.00000 30 -21.8640 2.00000 31 -21.5408 2.00000 32 -21.5019 2.00000 33 -21.2226 2.00000 34 -21.1642 2.00000 35 -20.3211 2.00000 36 -20.2989 2.00000 37 -20.2794 2.00000 38 -20.2772 2.00000 39 -20.0803 2.00000 40 -20.0405 2.00000 41 -14.5511 2.00000 42 -14.4858 2.00000 43 -14.2733 2.00000 44 -14.2614 2.00000 45 -13.5538 2.00000 46 -13.3697 2.00000 47 -13.2858 2.00000 48 -13.2851 2.00000 49 -13.0646 2.00000 50 -13.0147 2.00000 51 -12.8386 2.00000 52 -12.7724 2.00000 53 -12.5524 2.00000 54 -12.4092 2.00000 55 -11.7017 2.00000 56 -11.6361 2.00000 57 -11.5139 2.00000 58 -11.5094 2.00000 59 -11.3541 2.00000 60 -11.2154 2.00000 61 -11.1918 2.00000 62 -11.1209 2.00000 63 -10.9798 2.00000 64 -10.9784 2.00000 65 -10.8130 2.00000 66 -10.7240 2.00000 67 -10.7109 2.00000 68 -10.5949 2.00000 69 -10.4789 2.00000 70 -10.4432 2.00000 71 -10.0690 2.00000 72 -10.0191 2.00000 73 -9.9838 2.00000 74 -9.9625 2.00000 75 -9.9324 2.00000 76 -9.8991 2.00000 77 -9.7939 2.00000 78 -9.7082 2.00000 79 -9.7076 2.00000 80 -9.5879 2.00000 81 -9.5842 2.00000 82 -9.5035 2.00000 83 -9.4451 2.00000 84 -9.3653 2.00000 85 -9.0445 2.00000 86 -9.0336 2.00000 87 -8.6142 2.00000 88 -8.5062 2.00000 89 -8.4221 2.00000 90 -8.4078 2.00000 91 -8.3943 2.00000 92 -8.3125 2.00000 93 -8.1774 2.00000 94 -8.1511 2.00000 95 -8.1353 2.00000 96 -8.0552 2.00000 97 -8.0029 2.00000 98 -7.9719 2.00000 99 -7.9279 2.00000 100 -7.8892 2.00000 101 -7.8104 2.00000 102 -7.7603 2.00000 103 -7.7085 2.00000 104 -7.6743 2.00000 105 -7.6276 2.00000 106 -7.6269 2.00000 107 -7.5707 2.00000 108 -7.5675 2.00000 109 -7.5212 2.00000 110 -7.5141 2.00000 111 -7.4687 2.00000 112 -7.4483 2.00000 113 -7.4136 2.00000 114 -7.3674 2.00000 115 -7.1269 2.00000 116 -7.0576 2.00000 117 -6.8764 2.00000 118 -6.7854 2.00000 119 -6.6659 2.00000 120 -6.6442 2.00000 121 -6.6313 2.00000 122 -6.5736 2.00000 123 -6.4654 2.00000 124 -6.2994 2.00000 125 -6.2118 2.00000 126 -6.1676 2.00000 127 -6.1324 2.00000 128 -6.0829 2.00000 129 -5.9159 2.00000 130 -5.8950 2.00000 131 -5.8658 2.00000 132 -5.8630 2.00000 133 -5.5241 2.00000 134 -5.4019 2.00000 135 -5.2101 2.00000 136 -5.2085 2.00000 137 -4.9841 2.00000 138 -4.9796 2.00000 139 -4.8485 2.00000 140 -4.8315 2.00000 141 -4.5282 2.00000 142 -4.4822 2.00000 143 -4.3624 2.00000 144 -4.3064 2.00000 145 -4.2390 2.00000 146 -4.2152 2.00000 147 -3.9351 2.00000 148 -3.9137 2.00000 149 -3.7850 2.00000 150 -3.7354 2.00000 151 -3.7212 2.00000 152 -3.6841 2.00000 153 -3.4307 2.00000 154 -3.4153 2.00000 155 -2.4668 2.00000 156 -2.4060 2.00000 157 -2.1813 2.00000 158 -2.1314 2.00000 159 -1.8993 1.94291 160 -1.8971 1.93451 161 -1.1713 0.00000 162 -1.1183 0.00000 163 -0.1537 0.00000 164 0.0145 0.00000 165 0.7691 0.00000 166 0.9637 0.00000 167 1.2816 0.00000 168 1.5863 0.00000 169 1.7674 0.00000 170 1.8412 0.00000 171 1.9908 0.00000 172 2.0417 0.00000 173 2.4991 0.00000 174 2.5267 0.00000 175 2.5849 0.00000 176 2.7437 0.00000 177 2.7989 0.00000 178 2.8648 0.00000 179 3.0035 0.00000 180 3.0562 0.00000 181 3.2085 0.00000 182 3.2599 0.00000 183 3.3051 0.00000 184 3.3557 0.00000 185 3.3904 0.00000 186 3.4126 0.00000 187 3.5525 0.00000 188 3.6151 0.00000 189 3.6538 0.00000 190 3.7388 0.00000 191 3.8513 0.00000 192 3.8828 0.00000 193 4.0271 0.00000 194 4.1805 0.00000 195 4.2732 0.00000 196 4.3243 0.00000 197 4.3891 0.00000 198 4.4723 0.00000 199 4.5106 0.00000 200 4.5279 0.00000 201 4.6901 0.00000 202 4.7995 0.00000 203 4.8109 0.00000 204 4.8952 0.00000 205 4.9540 0.00000 206 5.0044 0.00000 207 5.0481 0.00000 208 5.0886 0.00000 209 5.2245 0.00000 210 5.2599 0.00000 211 5.3591 0.00000 212 5.3663 0.00000 213 5.4604 0.00000 214 5.4951 0.00000 215 5.5246 0.00000 216 5.5874 0.00000 217 5.6634 0.00000 218 5.6655 0.00000 219 5.7350 0.00000 220 5.7739 0.00000 221 5.7944 0.00000 222 5.8839 0.00000 223 5.9173 0.00000 224 5.9559 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.041 0.005 -0.041 0.027 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.017 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.027 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.017 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289258 Edisp (eV): -5.21014 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78626.76278 78788.99441-85299.39468 -314.18018 562.65138 113.81367 Hartree 83436.75518 83689.22035-77728.35130 -122.64486 260.60006 88.38793 E(xc) -1469.84628 -1470.26628 -1472.63756 -1.05976 1.59928 0.18225 Local ************************158690.25001 388.81363 -747.43639 -202.79927 n-local -844.24037 -838.42677 -852.26096 -2.14494 2.14271 0.82047 augment 206.47001 211.22354 218.23442 3.04291 -5.03056 0.15989 Kinetic 6058.72733 6113.79784 6233.47912 47.55387 -74.14890 0.07929 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69086 -6.74789 -5.81000 0.03985 0.16387 -0.05011 ------------------------------------------------------------------------------------- Total 2.26496 -3.14421 -3.75229 -0.57948 0.54145 0.59412 in kB 1.95512 -2.71409 -3.23899 -0.50021 0.46738 0.51284 external pressure = -1.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.417E+01 -.818E+00 0.148E+03 -.328E+01 0.986E+00 -.149E+03 -.958E+00 -.201E+00 0.140E+01 0.763E-03 0.204E-03 0.456E-02 0.417E+01 -.819E+00 0.148E+03 -.328E+01 0.986E+00 -.149E+03 -.958E+00 -.201E+00 0.140E+01 0.670E-03 0.514E-03 0.459E-02 0.315E+01 -.138E+01 -.279E+03 -.341E+01 0.922E+00 0.278E+03 0.260E+00 0.469E+00 0.133E+01 0.191E-04 -.479E-03 0.318E-02 0.315E+01 -.138E+01 -.279E+03 -.341E+01 0.922E+00 0.278E+03 0.260E+00 0.469E+00 0.133E+01 0.187E-04 -.477E-03 0.318E-02 -.444E+01 -.123E+02 -.288E+03 0.358E+01 0.139E+02 0.282E+03 0.850E+00 -.158E+01 0.539E+01 0.126E-02 0.562E-03 0.141E-01 0.501E+01 0.782E+01 0.992E+03 -.656E+01 -.101E+02 -.998E+03 0.154E+01 0.224E+01 0.626E+01 -.200E-02 -.154E-03 0.187E-01 -.444E+01 -.123E+02 -.288E+03 0.358E+01 0.139E+02 0.282E+03 0.850E+00 -.158E+01 0.539E+01 0.127E-02 0.596E-03 0.141E-01 0.501E+01 0.782E+01 0.992E+03 -.656E+01 -.101E+02 -.998E+03 0.154E+01 0.224E+01 0.626E+01 -.199E-02 0.209E-03 0.168E-01 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.812E+01 0.298E-02 0.403E-02 0.136E-01 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.297E+02 0.145E+02 -.790E-02 -.716E-02 0.465E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.812E+01 0.297E-02 0.400E-02 0.135E-01 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.297E+02 0.145E+02 -.999E-02 -.293E-02 0.641E-02 -.335E+02 -.102E+03 -.824E+03 0.371E+02 0.116E+03 0.856E+03 -.364E+01 -.132E+02 -.319E+02 0.428E-02 0.208E-02 0.388E-02 -.172E+01 0.219E+03 0.127E+04 0.196E+01 -.258E+03 -.131E+04 -.238E+00 0.387E+02 0.372E+02 -.322E-02 -.120E-01 0.211E-02 -.335E+02 -.102E+03 -.824E+03 0.371E+02 0.116E+03 0.856E+03 -.364E+01 -.132E+02 -.319E+02 0.428E-02 0.209E-02 0.388E-02 -.172E+01 0.219E+03 0.127E+04 0.196E+01 -.258E+03 -.131E+04 -.238E+00 0.387E+02 0.372E+02 -.378E-02 -.878E-02 0.375E-02 0.549E+01 -.185E+03 0.857E+02 -.714E+01 0.221E+03 -.121E+03 0.166E+01 -.360E+02 0.351E+02 0.803E-02 0.483E-02 0.816E-02 0.581E+02 0.111E+03 0.501E+03 -.640E+02 -.125E+03 -.472E+03 0.588E+01 0.139E+02 -.298E+02 0.361E-03 -.457E-02 0.271E-01 0.549E+01 -.185E+03 0.857E+02 -.714E+01 0.221E+03 -.121E+03 0.166E+01 -.360E+02 0.351E+02 0.807E-02 0.490E-02 0.819E-02 0.581E+02 0.111E+03 0.501E+03 -.640E+02 -.125E+03 -.472E+03 0.588E+01 0.139E+02 -.298E+02 0.635E-03 -.399E-02 0.250E-01 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.270E+02 0.475E+01 0.276E-02 0.101E-01 0.799E-02 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.180E+02 0.662E+01 0.884E-02 0.444E-02 0.121E-01 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.270E+02 0.475E+01 0.276E-02 0.101E-01 0.804E-02 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.180E+02 0.662E+01 0.621E-02 0.286E-02 0.101E-01 -.210E+02 -.226E+02 0.231E+03 0.122E+02 0.237E+02 -.270E+03 0.873E+01 -.110E+01 0.387E+02 -.940E-02 0.212E-02 0.187E-01 0.235E+02 0.378E+02 0.578E+03 -.166E+02 -.478E+02 -.552E+03 -.691E+01 0.995E+01 -.268E+02 -.571E-02 0.118E-02 0.148E-01 -.210E+02 -.226E+02 0.231E+03 0.122E+02 0.237E+02 -.270E+03 0.873E+01 -.110E+01 0.387E+02 -.936E-02 0.232E-02 0.187E-01 0.235E+02 0.378E+02 0.578E+03 -.166E+02 -.478E+02 -.552E+03 -.691E+01 0.995E+01 -.268E+02 -.624E-02 0.234E-02 0.153E-01 -.323E+02 0.316E+02 0.628E+02 0.699E+02 -.459E+02 -.471E+02 -.376E+02 0.143E+02 -.157E+02 -.161E-01 0.137E-01 0.879E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 -.269E-02 -.536E-03 0.267E-01 -.323E+02 0.316E+02 0.628E+02 0.699E+02 -.459E+02 -.471E+02 -.376E+02 0.143E+02 -.157E+02 -.163E-01 0.137E-01 0.885E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 -.332E-02 -.255E-02 0.270E-01 0.480E+02 -.230E+02 0.193E+03 -.687E+02 0.388E+02 -.165E+03 0.207E+02 -.158E+02 -.276E+02 -.352E-04 -.576E-02 0.265E-01 -.512E+02 -.673E+01 0.500E+03 0.360E+02 -.865E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.180E-02 0.787E-03 0.116E-01 0.480E+02 -.230E+02 0.193E+03 -.687E+02 0.388E+02 -.165E+03 0.207E+02 -.158E+02 -.276E+02 -.761E-04 -.563E-02 0.271E-01 -.512E+02 -.673E+01 0.500E+03 0.360E+02 -.865E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.281E-02 0.986E-03 0.102E-01 0.712E+01 -.267E+01 -.748E+03 -.240E+02 0.390E+01 0.776E+03 0.168E+02 -.117E+01 -.272E+02 0.142E-01 -.622E-03 0.531E-02 0.969E+01 0.425E+01 -.108E+04 -.260E+02 0.164E+02 0.110E+04 0.164E+02 -.207E+02 -.271E+02 0.542E-02 0.270E-02 0.166E-01 0.712E+01 -.267E+01 -.748E+03 -.240E+02 0.390E+01 0.776E+03 0.168E+02 -.117E+01 -.272E+02 0.142E-01 -.624E-03 0.529E-02 0.969E+01 0.425E+01 -.108E+04 -.260E+02 0.164E+02 0.110E+04 0.164E+02 -.207E+02 -.271E+02 0.541E-02 0.270E-02 0.166E-01 0.774E+01 0.291E+01 -.809E+03 0.641E+01 -.872E+00 0.837E+03 -.142E+02 -.199E+01 -.280E+02 -.370E-02 0.124E-02 0.153E-01 -.302E+02 0.122E+02 -.105E+04 0.666E+02 -.309E+01 0.106E+04 -.363E+02 -.904E+01 -.572E+01 0.438E-02 -.119E-02 0.944E-02 0.774E+01 0.291E+01 -.809E+03 0.641E+01 -.872E+00 0.837E+03 -.142E+02 -.199E+01 -.280E+02 -.370E-02 0.123E-02 0.153E-01 -.302E+02 0.122E+02 -.105E+04 0.666E+02 -.309E+01 0.106E+04 -.363E+02 -.904E+01 -.572E+01 0.437E-02 -.119E-02 0.945E-02 -.110E+02 -.408E+02 -.109E+04 0.240E+02 0.500E+02 0.105E+04 -.131E+02 -.919E+01 0.382E+02 -.424E-02 -.149E-01 0.147E-01 0.595E+01 -.160E+01 -.432E+03 -.544E+01 0.106E+02 0.459E+03 -.507E+00 -.898E+01 -.271E+02 0.283E-02 -.203E-02 0.595E-02 -.110E+02 -.408E+02 -.109E+04 0.240E+02 0.500E+02 0.105E+04 -.131E+02 -.919E+01 0.382E+02 -.424E-02 -.149E-01 0.147E-01 0.595E+01 -.160E+01 -.432E+03 -.544E+01 0.106E+02 0.459E+03 -.507E+00 -.898E+01 -.271E+02 0.283E-02 -.206E-02 0.593E-02 0.122E+02 -.451E+02 -.287E+02 -.145E+02 0.506E+02 0.344E+02 0.231E+01 -.554E+01 -.570E+01 0.139E-03 -.281E-03 0.210E-02 0.292E+01 0.184E+02 0.173E+03 -.104E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.498E+01 -.820E-03 0.294E-03 0.299E-02 0.122E+02 -.451E+02 -.287E+02 -.145E+02 0.506E+02 0.344E+02 0.231E+01 -.554E+01 -.570E+01 0.140E-03 -.267E-03 0.209E-02 0.292E+01 0.184E+02 0.173E+03 -.104E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.498E+01 -.108E-02 0.642E-03 0.314E-02 -.459E+02 0.332E+02 -.206E+01 0.515E+02 -.382E+02 0.549E+01 -.558E+01 0.502E+01 -.338E+01 -.674E-04 -.584E-04 0.258E-02 0.371E+02 -.207E+02 0.127E+03 -.419E+02 0.256E+02 -.129E+03 0.482E+01 -.484E+01 0.182E+01 -.183E-03 -.348E-03 0.312E-02 -.459E+02 0.332E+02 -.206E+01 0.515E+02 -.382E+02 0.549E+01 -.558E+01 0.502E+01 -.338E+01 -.510E-04 -.304E-04 0.258E-02 0.371E+02 -.207E+02 0.127E+03 -.419E+02 0.256E+02 -.129E+03 0.482E+01 -.484E+01 0.182E+01 -.325E-03 0.460E-04 0.294E-02 0.550E+02 0.427E+02 0.581E+02 -.609E+02 -.473E+02 -.616E+02 0.592E+01 0.457E+01 0.350E+01 -.113E-02 0.583E-03 0.195E-02 -.380E+02 -.219E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.660E+00 -.364E-03 -.742E-04 0.313E-02 0.550E+02 0.427E+02 0.581E+02 -.609E+02 -.473E+02 -.616E+02 0.592E+01 0.457E+01 0.350E+01 -.112E-02 0.543E-03 0.196E-02 -.380E+02 -.219E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.660E+00 -.647E-03 -.442E-03 0.336E-02 0.318E+02 -.635E+02 0.619E+01 -.349E+02 0.711E+02 -.541E+01 0.301E+01 -.765E+01 -.771E+00 -.502E-03 0.295E-03 0.183E-02 -.125E+02 0.270E+02 0.192E+03 0.134E+02 -.329E+02 -.196E+03 -.917E+00 0.594E+01 0.443E+01 0.127E-03 0.142E-02 0.280E-02 0.318E+02 -.635E+02 0.619E+01 -.349E+02 0.711E+02 -.541E+01 0.301E+01 -.765E+01 -.771E+00 -.496E-03 0.262E-03 0.187E-02 -.125E+02 0.270E+02 0.192E+03 0.134E+02 -.329E+02 -.196E+03 -.917E+00 0.594E+01 0.443E+01 -.748E-04 0.772E-03 0.272E-02 -.670E+02 -.596E+01 0.614E+02 0.745E+02 0.567E+01 -.632E+02 -.759E+01 0.267E+00 0.186E+01 -.164E-03 -.160E-03 0.294E-02 -.240E+01 -.284E+01 0.158E+03 -.484E+00 0.336E+01 -.162E+03 0.287E+01 -.502E+00 0.460E+01 0.109E-02 -.118E-03 0.339E-02 -.670E+02 -.596E+01 0.614E+02 0.745E+02 0.567E+01 -.632E+02 -.759E+01 0.267E+00 0.186E+01 -.154E-03 -.112E-03 0.313E-02 -.240E+01 -.284E+01 0.158E+03 -.484E+00 0.336E+01 -.162E+03 0.287E+01 -.502E+00 0.460E+01 0.859E-03 -.125E-03 0.312E-02 0.302E+02 0.346E+02 0.841E+02 -.326E+02 -.391E+02 -.882E+02 0.243E+01 0.451E+01 0.410E+01 0.547E-04 -.415E-03 0.330E-02 -.610E+02 -.390E+02 0.107E+03 0.678E+02 0.433E+02 -.108E+03 -.678E+01 -.425E+01 0.119E+01 0.185E-03 0.112E-03 0.237E-02 0.302E+02 0.346E+02 0.841E+02 -.326E+02 -.391E+02 -.882E+02 0.243E+01 0.451E+01 0.410E+01 0.356E-04 -.348E-03 0.361E-02 -.610E+02 -.390E+02 0.107E+03 0.678E+02 0.433E+02 -.108E+03 -.678E+01 -.425E+01 0.119E+01 0.940E-04 0.557E-04 0.222E-02 0.507E+01 -.170E+02 -.448E+02 -.637E+01 0.210E+02 0.395E+02 0.132E+01 -.394E+01 0.533E+01 0.838E-03 0.135E-03 0.140E-02 0.157E+02 0.686E+02 -.158E+03 -.164E+02 -.763E+02 0.157E+03 0.806E+00 0.765E+01 0.159E+01 0.157E-03 -.695E-04 0.165E-02 0.507E+01 -.170E+02 -.448E+02 -.637E+01 0.210E+02 0.395E+02 0.132E+01 -.394E+01 0.533E+01 0.837E-03 0.136E-03 0.139E-02 0.157E+02 0.686E+02 -.158E+03 -.164E+02 -.763E+02 0.157E+03 0.806E+00 0.765E+01 0.159E+01 0.156E-03 -.695E-04 0.165E-02 -.491E+02 0.137E+02 -.985E+02 0.552E+02 -.176E+02 0.969E+02 -.605E+01 0.379E+01 0.161E+01 0.297E-03 0.278E-03 0.152E-02 -.487E+02 -.138E+02 -.137E+03 0.545E+02 0.157E+02 0.133E+03 -.575E+01 -.196E+01 0.390E+01 -.921E-04 -.633E-04 0.207E-02 -.491E+02 0.137E+02 -.985E+02 0.552E+02 -.176E+02 0.969E+02 -.605E+01 0.379E+01 0.161E+01 0.299E-03 0.277E-03 0.152E-02 -.487E+02 -.138E+02 -.137E+03 0.545E+02 0.157E+02 0.133E+03 -.575E+01 -.196E+01 0.390E+01 -.919E-04 -.618E-04 0.207E-02 0.423E+02 0.200E+02 -.110E+03 -.479E+02 -.239E+02 0.108E+03 0.555E+01 0.400E+01 0.164E+01 -.358E-03 -.403E-04 0.196E-02 0.706E+02 -.258E+02 -.216E+03 -.778E+02 0.284E+02 0.219E+03 0.717E+01 -.263E+01 -.343E+01 0.255E-04 -.151E-03 0.102E-02 0.423E+02 0.200E+02 -.110E+03 -.479E+02 -.239E+02 0.108E+03 0.555E+01 0.400E+01 0.164E+01 -.357E-03 -.417E-04 0.196E-02 0.706E+02 -.258E+02 -.216E+03 -.778E+02 0.284E+02 0.219E+03 0.717E+01 -.263E+01 -.343E+01 0.256E-04 -.151E-03 0.102E-02 -.344E+01 -.191E+02 -.540E+02 0.450E+01 0.232E+02 0.487E+02 -.111E+01 -.416E+01 0.530E+01 -.315E-03 0.259E-04 0.240E-02 0.615E+01 0.479E+02 -.130E+03 -.789E+01 -.539E+02 0.126E+03 0.169E+01 0.590E+01 0.393E+01 0.398E-03 0.798E-04 0.117E-02 -.344E+01 -.191E+02 -.540E+02 0.450E+01 0.232E+02 0.487E+02 -.111E+01 -.416E+01 0.530E+01 -.316E-03 0.259E-04 0.240E-02 0.615E+01 0.479E+02 -.130E+03 -.789E+01 -.539E+02 0.126E+03 0.169E+01 0.590E+01 0.393E+01 0.398E-03 0.799E-04 0.117E-02 0.653E+02 -.392E+02 -.223E+03 -.718E+02 0.429E+02 0.227E+03 0.644E+01 -.375E+01 -.386E+01 -.748E-04 -.714E-03 0.539E-03 0.386E+02 0.252E+01 -.400E+01 -.451E+02 -.318E+01 -.591E+00 0.653E+01 0.623E+00 0.458E+01 0.910E-04 -.492E-03 0.208E-02 0.653E+02 -.392E+02 -.223E+03 -.718E+02 0.429E+02 0.227E+03 0.644E+01 -.375E+01 -.386E+01 -.748E-04 -.715E-03 0.540E-03 0.386E+02 0.252E+01 -.400E+01 -.451E+02 -.318E+01 -.591E+00 0.653E+01 0.623E+00 0.458E+01 0.931E-04 -.498E-03 0.208E-02 -.416E+02 0.451E+02 -.239E+03 0.457E+02 -.501E+02 0.244E+03 -.414E+01 0.501E+01 -.529E+01 -.516E-03 0.166E-03 -.295E-03 -.323E+02 0.204E+02 -.117E+02 0.385E+02 -.229E+02 0.785E+01 -.627E+01 0.248E+01 0.379E+01 -.231E-03 0.745E-04 0.193E-02 -.416E+02 0.451E+02 -.239E+03 0.457E+02 -.501E+02 0.244E+03 -.414E+01 0.501E+01 -.529E+01 -.515E-03 0.166E-03 -.295E-03 -.323E+02 0.204E+02 -.117E+02 0.385E+02 -.229E+02 0.785E+01 -.627E+01 0.248E+01 0.379E+01 -.231E-03 0.798E-04 0.193E-02 ----------------------------------------------------------------------------------------------- 0.150E+02 0.490E+02 0.909E+02 0.142E-13 0.636E-12 -.196E-11 -.150E+02 -.490E+02 -.916E+02 -.128E-01 0.477E-02 0.687E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11946 -0.10572 15.11748 -0.052377 -0.031460 0.011132 3.48577 4.84458 15.11748 -0.052377 -0.031460 0.011132 6.88794 9.09930 21.19390 -0.000681 0.000678 0.039579 3.28270 4.14900 21.19390 -0.000681 0.000678 0.039579 3.13871 8.13432 18.86613 0.004629 -0.012077 -0.018092 3.86146 1.64570 12.58587 -0.011378 -0.068307 -0.035464 6.74395 3.18402 18.86613 0.004629 -0.012077 -0.018092 0.25622 6.59599 12.58587 -0.011378 -0.068307 -0.035464 0.78115 2.37721 18.70954 -0.000241 -0.008766 0.001061 6.41679 7.61619 12.38444 -0.024331 0.015712 0.020578 4.38639 7.32750 18.70954 -0.000241 -0.008766 0.001061 2.81156 2.66589 12.38444 -0.024331 0.015712 0.020578 3.20123 8.79446 20.26874 0.016548 0.000331 0.040958 3.86583 0.58517 11.60780 -0.006691 0.018345 0.067111 6.80646 3.84416 20.26874 0.016548 0.000331 0.040958 0.26060 5.53546 11.60780 -0.006691 0.018345 0.067111 3.03186 9.16970 17.86482 0.013329 0.014738 0.004989 3.62551 1.01894 14.01032 -0.004310 -0.001934 -0.017225 6.63709 4.21941 17.86482 0.013329 0.014738 0.004989 0.02028 5.96923 14.01032 -0.004310 -0.001934 -0.017225 1.97686 7.20120 18.88802 0.008065 -0.012008 0.016589 5.20541 2.33634 12.69252 0.003340 0.023794 0.000613 5.58210 2.25091 18.88802 0.008065 -0.012008 0.016589 1.60017 7.28663 12.69252 0.003340 0.023794 0.000613 1.29790 0.77977 16.38625 -0.013126 0.018358 -0.024698 5.37532 8.90982 14.32725 -0.003360 -0.009142 -0.012501 4.90314 5.73007 16.38625 -0.013126 0.018358 -0.024698 1.77009 3.95953 14.32725 -0.003360 -0.009142 -0.012501 2.09730 4.96757 16.85576 -0.042953 -0.015048 -0.027204 4.84715 4.76681 13.69336 0.031586 -0.017088 -0.028162 5.70254 0.01727 16.85576 -0.042953 -0.015048 -0.027204 1.24191 9.71710 13.69336 0.031586 -0.017088 -0.028162 0.55362 7.82064 15.82030 0.037916 0.012331 -0.012548 6.62176 1.92948 14.73917 0.013458 -0.010264 0.018391 4.15886 2.87034 15.82030 0.037916 0.012331 -0.012548 3.01653 6.87978 14.73917 0.013458 -0.010264 0.018391 1.16122 0.60437 20.58388 -0.034190 0.043692 -0.025944 1.28891 7.93049 21.93343 0.016338 0.022705 -0.039622 4.76646 5.55466 20.58388 -0.034190 0.043692 -0.025944 4.89414 2.98019 21.93343 0.016338 0.022705 -0.039622 1.68385 5.40367 20.77727 0.009177 0.038096 -0.020716 1.96992 2.72362 22.07644 0.067710 0.046275 0.013410 5.28909 0.45337 20.77727 0.009177 0.038096 -0.020716 5.57516 7.67392 22.07644 0.067710 0.046275 0.013410 3.41677 5.08021 23.13832 0.004136 -0.004081 -0.012114 3.20869 3.22358 19.43101 0.004867 0.002539 0.029065 7.02201 0.12992 23.13832 0.004136 -0.004081 -0.012114 6.81392 8.17388 19.43101 0.004867 0.002539 0.029065 1.03434 1.41847 17.07438 -0.028979 0.001083 0.016917 5.69349 8.39249 13.49271 0.022344 0.019607 0.000899 4.63958 6.36876 17.07438 -0.028979 0.001083 0.016917 2.08825 3.44219 13.49271 0.022344 0.019607 0.000899 1.95477 0.19310 16.81030 0.035090 -0.041612 0.026478 4.69478 9.60346 14.05555 0.043538 -0.007200 0.000655 5.56001 5.14339 16.81030 0.035090 -0.041612 0.026478 1.08954 4.65317 14.05555 0.043538 -0.007200 0.000655 1.37994 4.44430 16.44170 0.036964 0.045398 0.017694 5.72546 5.23401 13.77981 0.012543 0.022735 0.018873 4.98518 9.39460 16.44170 0.036964 0.045398 0.017694 2.12022 0.28372 13.77981 0.012543 0.022735 0.018873 1.72220 5.86804 16.93639 -0.013819 -0.022957 -0.036114 4.98491 3.96666 13.11274 -0.018254 0.006222 0.017015 5.32743 0.91775 16.93639 -0.013819 -0.022957 -0.036114 1.37968 8.91696 13.11274 -0.018254 0.006222 0.017015 1.51410 7.78376 15.58004 -0.076101 0.000811 -0.008980 6.06794 2.04199 13.85403 -0.018337 0.006321 -0.024733 5.11933 2.83347 15.58004 -0.076101 0.000811 -0.008980 2.46270 6.99228 13.85403 -0.018337 0.006321 -0.024733 0.19570 7.11806 15.16571 -0.010101 -0.016048 0.020086 0.23295 2.44673 14.58594 0.010638 0.009329 -0.006005 3.80093 2.16777 15.16571 -0.010101 -0.016048 0.020086 3.83819 7.39702 14.58594 0.010638 0.009329 -0.006005 0.97026 1.19523 19.77848 0.003005 -0.000395 0.011107 1.19493 6.96901 21.72135 -0.005813 -0.012818 -0.029754 4.57550 6.14552 19.77848 0.003005 -0.000395 0.011107 4.80017 2.01872 21.72135 -0.005813 -0.012818 -0.029754 1.98545 0.08433 20.35287 0.008589 -0.035076 -0.028269 2.08508 8.19102 21.37790 0.003646 0.007907 0.020361 5.59069 5.03463 20.35287 0.008589 -0.035076 -0.028269 5.69032 3.24072 21.37790 0.003646 0.007907 0.020361 0.88945 4.83367 20.52798 -0.021130 0.008589 0.012025 1.13096 3.02162 22.46602 0.011468 0.023655 -0.018076 4.49468 -0.11663 20.52798 -0.021130 0.008589 0.012025 4.73620 7.97191 22.46602 0.011468 0.023655 -0.018076 1.84124 6.02056 19.98552 -0.024367 -0.051220 0.011650 1.71638 1.91765 21.53530 -0.026299 -0.031899 -0.012602 5.44648 1.07027 19.98552 -0.024367 -0.051220 0.011650 5.32161 6.86795 21.53530 -0.026299 -0.031899 -0.012602 2.67305 5.49693 23.60697 -0.011428 -0.001408 0.002997 2.40884 3.14156 18.86122 0.027411 -0.017192 0.015257 6.27829 0.54664 23.60697 -0.011428 -0.001408 0.002997 6.01408 8.09185 18.86122 0.027411 -0.017192 0.015257 0.27091 -0.44703 23.77567 -0.012092 -0.002149 -0.012567 0.40270 7.85459 18.93992 0.014021 0.020899 -0.004100 3.87615 4.50327 23.77567 -0.012092 -0.002149 -0.012567 4.00794 2.90430 18.93992 0.014021 0.020899 -0.004100 ----------------------------------------------------------------------------------- total drift: -0.005787 -0.000749 0.000527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5683270755 eV energy without entropy= -504.5530468233 energy(sigma->0) = -504.56068695 d Force = 0.2522615E-02[ 0.739E-03, 0.431E-02] d Energy = 0.2537321E-02-0.147E-04 d Force =-0.1362473E+02[-0.136E+02,-0.137E+02] d Ewald =-0.1362474E+02 0.153E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1800135E-03 (-0.1321105E-01) number of electron 319.9999979 magnetization augmentation part 24.2810956 magnetization free energy = -0.499358008461E+03 energy without entropy= -0.499342429986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2811410E-03 (-0.2700919E-03) number of electron 319.9999979 magnetization augmentation part 24.2844234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 0.7934 free energy = -0.499358289602E+03 energy without entropy= -0.499343672896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1286480E-03 (-0.1414681E-04) number of electron 319.9999979 magnetization augmentation part 24.2751018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 1.0498 0.2078 free energy = -0.499358418250E+03 energy without entropy= -0.499341264663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1614152E-03 (-0.7780684E-05) number of electron 319.9999979 magnetization augmentation part 24.2826784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 2.2114 0.9591 0.1906 free energy = -0.499358256835E+03 energy without entropy= -0.499343084372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3636640E-05 (-0.4694185E-05) number of electron 319.9999979 magnetization augmentation part 24.2826784 magnetization free energy = -0.499358260471E+03 energy without entropy= -0.499342823763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5762 2 -41.5762 3 -44.5553 4 -44.5553 5 -99.8406 6 -96.0109 7 -99.8406 8 -96.0109 9 -79.6007 10 -75.7060 11 -79.6007 12 -75.7060 13 -79.8370 14 -75.3081 15 -79.8370 16 -75.3081 17 -79.1737 18 -76.1516 19 -79.1737 20 -76.1516 21 -79.5461 22 -75.9601 23 -79.5461 24 -75.9600 25 -78.3701 26 -77.0699 27 -78.3701 28 -77.0699 29 -78.6647 30 -76.5565 31 -78.6647 32 -76.5565 33 -77.4905 34 -77.3969 35 -77.4904 36 -77.3970 37 -80.5428 38 -80.6277 39 -80.5428 40 -80.6277 41 -80.4692 42 -80.7964 43 -80.4692 44 -80.7964 45 -81.7077 46 -79.8123 47 -81.7077 48 -79.8123 49 -42.3025 50 -39.6026 51 -42.3025 52 -39.6026 53 -42.1106 54 -40.1524 55 -42.1106 56 -40.1524 57 -42.3657 58 -39.8177 59 -42.3657 60 -39.8177 61 -42.4176 62 -39.7385 63 -42.4176 64 -39.7385 65 -41.1658 66 -39.6487 67 -41.1658 68 -39.6488 69 -40.2199 70 -41.1508 71 -40.2199 72 -41.1508 73 -43.3535 74 -44.1740 75 -43.3535 76 -44.1740 77 -43.7884 78 -43.8172 79 -43.7884 80 -43.8172 81 -43.5288 82 -44.9078 83 -43.5288 84 -44.9078 85 -43.3842 86 -43.7955 87 -43.3842 88 -43.7955 89 -45.5751 90 -43.2058 91 -45.5751 92 -43.2058 93 -45.4400 94 -43.0729 95 -45.4400 96 -43.0729 E-fermi : -1.8310 XC(G=0): -4.3234 alpha+bet : -3.1374 Fermi energy: -1.8309709641 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2833 2.00000 2 -28.2666 2.00000 3 -26.3792 2.00000 4 -26.3719 2.00000 5 -25.5989 2.00000 6 -25.5499 2.00000 7 -25.3907 2.00000 8 -25.3546 2.00000 9 -25.1971 2.00000 10 -25.0226 2.00000 11 -24.9283 2.00000 12 -24.9081 2.00000 13 -24.4716 2.00000 14 -24.4652 2.00000 15 -24.4220 2.00000 16 -24.4021 2.00000 17 -24.1299 2.00000 18 -24.1139 2.00000 19 -24.1040 2.00000 20 -24.0843 2.00000 21 -23.9433 2.00000 22 -23.8286 2.00000 23 -23.3973 2.00000 24 -23.3836 2.00000 25 -23.1302 2.00000 26 -23.1149 2.00000 27 -22.1837 2.00000 28 -22.1761 2.00000 29 -21.8452 2.00000 30 -21.8434 2.00000 31 -21.5887 2.00000 32 -21.5044 2.00000 33 -21.2400 2.00000 34 -21.1498 2.00000 35 -20.3294 2.00000 36 -20.2896 2.00000 37 -20.2840 2.00000 38 -20.2512 2.00000 39 -20.1083 2.00000 40 -20.0264 2.00000 41 -14.6153 2.00000 42 -14.2764 2.00000 43 -14.2567 2.00000 44 -14.1833 2.00000 45 -13.6232 2.00000 46 -13.4658 2.00000 47 -13.2783 2.00000 48 -13.2041 2.00000 49 -13.1309 2.00000 50 -12.8394 2.00000 51 -12.7804 2.00000 52 -12.6477 2.00000 53 -12.5586 2.00000 54 -12.5019 2.00000 55 -11.8730 2.00000 56 -11.7024 2.00000 57 -11.5582 2.00000 58 -11.4518 2.00000 59 -11.3726 2.00000 60 -11.3307 2.00000 61 -11.2703 2.00000 62 -11.2079 2.00000 63 -11.1259 2.00000 64 -10.9713 2.00000 65 -10.8296 2.00000 66 -10.7701 2.00000 67 -10.6097 2.00000 68 -10.5889 2.00000 69 -10.4252 2.00000 70 -10.3267 2.00000 71 -10.1965 2.00000 72 -10.0740 2.00000 73 -10.0138 2.00000 74 -9.9694 2.00000 75 -9.9301 2.00000 76 -9.8953 2.00000 77 -9.8769 2.00000 78 -9.7600 2.00000 79 -9.6315 2.00000 80 -9.5838 2.00000 81 -9.5620 2.00000 82 -9.4922 2.00000 83 -9.4257 2.00000 84 -9.3964 2.00000 85 -9.1630 2.00000 86 -8.6716 2.00000 87 -8.6454 2.00000 88 -8.4917 2.00000 89 -8.4760 2.00000 90 -8.3684 2.00000 91 -8.3417 2.00000 92 -8.2889 2.00000 93 -8.2224 2.00000 94 -8.1845 2.00000 95 -8.1517 2.00000 96 -8.1280 2.00000 97 -8.0112 2.00000 98 -7.9794 2.00000 99 -7.8838 2.00000 100 -7.7991 2.00000 101 -7.7791 2.00000 102 -7.7673 2.00000 103 -7.7082 2.00000 104 -7.7070 2.00000 105 -7.6374 2.00000 106 -7.6344 2.00000 107 -7.6165 2.00000 108 -7.5590 2.00000 109 -7.5431 2.00000 110 -7.4989 2.00000 111 -7.4809 2.00000 112 -7.4592 2.00000 113 -7.4578 2.00000 114 -7.2447 2.00000 115 -7.0978 2.00000 116 -6.9473 2.00000 117 -6.7948 2.00000 118 -6.7711 2.00000 119 -6.7074 2.00000 120 -6.7031 2.00000 121 -6.6374 2.00000 122 -6.6044 2.00000 123 -6.5333 2.00000 124 -6.4278 2.00000 125 -6.2872 2.00000 126 -6.0899 2.00000 127 -6.0344 2.00000 128 -5.9689 2.00000 129 -5.8929 2.00000 130 -5.8916 2.00000 131 -5.8574 2.00000 132 -5.7767 2.00000 133 -5.4675 2.00000 134 -5.3964 2.00000 135 -5.2451 2.00000 136 -5.2269 2.00000 137 -5.0007 2.00000 138 -4.9570 2.00000 139 -4.8797 2.00000 140 -4.7270 2.00000 141 -4.5723 2.00000 142 -4.4456 2.00000 143 -4.4014 2.00000 144 -4.3209 2.00000 145 -4.2294 2.00000 146 -4.1723 2.00000 147 -3.9369 2.00000 148 -3.9083 2.00000 149 -3.7745 2.00000 150 -3.7727 2.00000 151 -3.6768 2.00000 152 -3.6722 2.00000 153 -3.4725 2.00000 154 -3.4105 2.00000 155 -2.4800 2.00000 156 -2.3990 2.00000 157 -2.2045 2.00000 158 -2.1190 2.00000 159 -1.9080 1.97064 160 -1.8767 1.80366 161 -1.8248 0.86077 162 -0.6209 0.00000 163 -0.0828 0.00000 164 -0.0355 0.00000 165 0.6530 0.00000 166 0.9938 0.00000 167 1.4351 0.00000 168 1.5506 0.00000 169 1.7107 0.00000 170 1.8145 0.00000 171 2.0474 0.00000 172 2.1364 0.00000 173 2.4068 0.00000 174 2.4689 0.00000 175 2.6635 0.00000 176 2.6678 0.00000 177 2.7864 0.00000 178 2.8629 0.00000 179 2.9925 0.00000 180 3.0707 0.00000 181 3.0810 0.00000 182 3.1796 0.00000 183 3.1854 0.00000 184 3.3468 0.00000 185 3.3559 0.00000 186 3.4893 0.00000 187 3.5120 0.00000 188 3.5994 0.00000 189 3.6173 0.00000 190 3.7901 0.00000 191 3.7972 0.00000 192 3.9991 0.00000 193 4.0340 0.00000 194 4.1512 0.00000 195 4.2010 0.00000 196 4.2302 0.00000 197 4.2702 0.00000 198 4.3598 0.00000 199 4.4728 0.00000 200 4.5264 0.00000 201 4.6249 0.00000 202 4.7280 0.00000 203 4.9298 0.00000 204 4.9317 0.00000 205 4.9855 0.00000 206 5.0113 0.00000 207 5.0964 0.00000 208 5.2060 0.00000 209 5.3070 0.00000 210 5.3490 0.00000 211 5.3812 0.00000 212 5.3815 0.00000 213 5.4776 0.00000 214 5.5686 0.00000 215 5.5845 0.00000 216 5.6129 0.00000 217 5.6666 0.00000 218 5.7020 0.00000 219 5.7829 0.00000 220 5.8207 0.00000 221 5.8501 0.00000 222 5.9200 0.00000 223 5.9368 0.00000 224 5.9767 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2769 2.00000 2 -28.2686 2.00000 3 -26.3772 2.00000 4 -26.3736 2.00000 5 -25.5874 2.00000 6 -25.5630 2.00000 7 -25.3836 2.00000 8 -25.3658 2.00000 9 -25.1561 2.00000 10 -25.0651 2.00000 11 -24.9369 2.00000 12 -24.9261 2.00000 13 -24.5216 2.00000 14 -24.5136 2.00000 15 -24.4163 2.00000 16 -24.4063 2.00000 17 -24.1655 2.00000 18 -24.1604 2.00000 19 -24.0140 2.00000 20 -23.9891 2.00000 21 -23.8970 2.00000 22 -23.8266 2.00000 23 -23.3977 2.00000 24 -23.3907 2.00000 25 -23.1248 2.00000 26 -23.1169 2.00000 27 -22.1796 2.00000 28 -22.1754 2.00000 29 -21.8692 2.00000 30 -21.8667 2.00000 31 -21.5481 2.00000 32 -21.5046 2.00000 33 -21.2135 2.00000 34 -21.1714 2.00000 35 -20.3186 2.00000 36 -20.2939 2.00000 37 -20.2840 2.00000 38 -20.2728 2.00000 39 -20.0822 2.00000 40 -20.0412 2.00000 41 -14.5934 2.00000 42 -14.4105 2.00000 43 -14.2686 2.00000 44 -14.2610 2.00000 45 -13.6177 2.00000 46 -13.5263 2.00000 47 -13.2724 2.00000 48 -13.2190 2.00000 49 -12.9791 2.00000 50 -12.9662 2.00000 51 -12.8575 2.00000 52 -12.7509 2.00000 53 -12.5323 2.00000 54 -12.3653 2.00000 55 -11.8274 2.00000 56 -11.7844 2.00000 57 -11.4793 2.00000 58 -11.4487 2.00000 59 -11.2636 2.00000 60 -11.2415 2.00000 61 -11.1637 2.00000 62 -11.1455 2.00000 63 -11.0422 2.00000 64 -10.9377 2.00000 65 -10.8177 2.00000 66 -10.7142 2.00000 67 -10.6662 2.00000 68 -10.5952 2.00000 69 -10.4615 2.00000 70 -10.4034 2.00000 71 -10.1376 2.00000 72 -10.0388 2.00000 73 -9.9859 2.00000 74 -9.9669 2.00000 75 -9.9535 2.00000 76 -9.8907 2.00000 77 -9.7910 2.00000 78 -9.7683 2.00000 79 -9.7130 2.00000 80 -9.6566 2.00000 81 -9.5282 2.00000 82 -9.4554 2.00000 83 -9.4370 2.00000 84 -9.3623 2.00000 85 -9.1232 2.00000 86 -8.8333 2.00000 87 -8.6092 2.00000 88 -8.5045 2.00000 89 -8.4785 2.00000 90 -8.3913 2.00000 91 -8.3501 2.00000 92 -8.3152 2.00000 93 -8.2119 2.00000 94 -8.1861 2.00000 95 -8.0934 2.00000 96 -8.0737 2.00000 97 -7.9695 2.00000 98 -7.9523 2.00000 99 -7.9251 2.00000 100 -7.8972 2.00000 101 -7.8355 2.00000 102 -7.8301 2.00000 103 -7.7624 2.00000 104 -7.7266 2.00000 105 -7.6980 2.00000 106 -7.6033 2.00000 107 -7.5982 2.00000 108 -7.5603 2.00000 109 -7.5242 2.00000 110 -7.5214 2.00000 111 -7.4616 2.00000 112 -7.4434 2.00000 113 -7.4162 2.00000 114 -7.3583 2.00000 115 -7.0147 2.00000 116 -6.9810 2.00000 117 -6.7952 2.00000 118 -6.7754 2.00000 119 -6.6870 2.00000 120 -6.6649 2.00000 121 -6.6584 2.00000 122 -6.6239 2.00000 123 -6.4133 2.00000 124 -6.3998 2.00000 125 -6.2443 2.00000 126 -6.1313 2.00000 127 -6.0927 2.00000 128 -6.0784 2.00000 129 -5.9010 2.00000 130 -5.8948 2.00000 131 -5.8717 2.00000 132 -5.8704 2.00000 133 -5.4985 2.00000 134 -5.4445 2.00000 135 -5.2309 2.00000 136 -5.2087 2.00000 137 -4.9963 2.00000 138 -4.9804 2.00000 139 -4.8699 2.00000 140 -4.7976 2.00000 141 -4.5325 2.00000 142 -4.4806 2.00000 143 -4.3432 2.00000 144 -4.3050 2.00000 145 -4.2396 2.00000 146 -4.2299 2.00000 147 -3.9269 2.00000 148 -3.9253 2.00000 149 -3.7644 2.00000 150 -3.7533 2.00000 151 -3.6928 2.00000 152 -3.6899 2.00000 153 -3.4467 2.00000 154 -3.4144 2.00000 155 -2.4517 2.00000 156 -2.4122 2.00000 157 -2.1795 2.00000 158 -2.1377 2.00000 159 -1.9063 1.96679 160 -1.8906 1.90822 161 -1.4799 0.00000 162 -0.7199 0.00000 163 -0.0668 0.00000 164 0.2414 0.00000 165 0.4149 0.00000 166 0.8544 0.00000 167 1.1117 0.00000 168 1.4800 0.00000 169 1.5661 0.00000 170 1.8739 0.00000 171 2.1359 0.00000 172 2.3073 0.00000 173 2.3955 0.00000 174 2.5368 0.00000 175 2.6413 0.00000 176 2.7279 0.00000 177 2.8462 0.00000 178 2.8689 0.00000 179 3.0937 0.00000 180 3.1367 0.00000 181 3.2335 0.00000 182 3.2694 0.00000 183 3.3203 0.00000 184 3.3680 0.00000 185 3.3829 0.00000 186 3.4043 0.00000 187 3.5283 0.00000 188 3.6681 0.00000 189 3.7778 0.00000 190 3.8190 0.00000 191 3.8227 0.00000 192 3.9150 0.00000 193 4.0300 0.00000 194 4.1099 0.00000 195 4.1472 0.00000 196 4.3262 0.00000 197 4.4601 0.00000 198 4.4817 0.00000 199 4.5144 0.00000 200 4.5796 0.00000 201 4.6329 0.00000 202 4.7067 0.00000 203 4.7884 0.00000 204 4.8152 0.00000 205 4.8276 0.00000 206 4.9922 0.00000 207 5.0451 0.00000 208 5.1427 0.00000 209 5.1770 0.00000 210 5.2468 0.00000 211 5.3813 0.00000 212 5.4153 0.00000 213 5.4589 0.00000 214 5.4930 0.00000 215 5.5603 0.00000 216 5.5752 0.00000 217 5.6564 0.00000 218 5.7686 0.00000 219 5.7882 0.00000 220 5.7988 0.00000 221 5.8886 0.00000 222 5.9155 0.00000 223 5.9722 0.00000 224 6.0729 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2750 2.00000 2 -28.2750 2.00000 3 -26.3755 2.00000 4 -26.3755 2.00000 5 -25.5712 2.00000 6 -25.5712 2.00000 7 -25.3959 2.00000 8 -25.3959 2.00000 9 -25.0719 2.00000 10 -25.0719 2.00000 11 -24.9387 2.00000 12 -24.9387 2.00000 13 -24.4689 2.00000 14 -24.4689 2.00000 15 -24.4121 2.00000 16 -24.4121 2.00000 17 -24.1271 2.00000 18 -24.1271 2.00000 19 -24.0930 2.00000 20 -24.0930 2.00000 21 -23.8779 2.00000 22 -23.8779 2.00000 23 -23.3908 2.00000 24 -23.3908 2.00000 25 -23.1233 2.00000 26 -23.1233 2.00000 27 -22.1802 2.00000 28 -22.1801 2.00000 29 -21.8448 2.00000 30 -21.8448 2.00000 31 -21.5452 2.00000 32 -21.5452 2.00000 33 -21.1985 2.00000 34 -21.1985 2.00000 35 -20.3056 2.00000 36 -20.3056 2.00000 37 -20.2676 2.00000 38 -20.2676 2.00000 39 -20.0681 2.00000 40 -20.0681 2.00000 41 -14.4561 2.00000 42 -14.4561 2.00000 43 -14.2650 2.00000 44 -14.2650 2.00000 45 -13.3892 2.00000 46 -13.3892 2.00000 47 -13.2946 2.00000 48 -13.2946 2.00000 49 -13.0003 2.00000 50 -13.0003 2.00000 51 -12.7465 2.00000 52 -12.7465 2.00000 53 -12.5973 2.00000 54 -12.5973 2.00000 55 -11.6710 2.00000 56 -11.6710 2.00000 57 -11.5291 2.00000 58 -11.5291 2.00000 59 -11.3487 2.00000 60 -11.3487 2.00000 61 -11.2256 2.00000 62 -11.2256 2.00000 63 -11.0612 2.00000 64 -11.0612 2.00000 65 -10.7694 2.00000 66 -10.7694 2.00000 67 -10.6164 2.00000 68 -10.6164 2.00000 69 -10.5329 2.00000 70 -10.5329 2.00000 71 -10.0926 2.00000 72 -10.0926 2.00000 73 -9.9995 2.00000 74 -9.9995 2.00000 75 -9.8679 2.00000 76 -9.8679 2.00000 77 -9.6768 2.00000 78 -9.6768 2.00000 79 -9.6333 2.00000 80 -9.6333 2.00000 81 -9.5694 2.00000 82 -9.5694 2.00000 83 -9.4608 2.00000 84 -9.4608 2.00000 85 -8.9757 2.00000 86 -8.9757 2.00000 87 -8.5199 2.00000 88 -8.5199 2.00000 89 -8.4063 2.00000 90 -8.4063 2.00000 91 -8.3011 2.00000 92 -8.3011 2.00000 93 -8.2478 2.00000 94 -8.2478 2.00000 95 -8.0968 2.00000 96 -8.0968 2.00000 97 -7.9891 2.00000 98 -7.9891 2.00000 99 -7.8521 2.00000 100 -7.8521 2.00000 101 -7.7892 2.00000 102 -7.7892 2.00000 103 -7.6591 2.00000 104 -7.6591 2.00000 105 -7.6021 2.00000 106 -7.6021 2.00000 107 -7.5604 2.00000 108 -7.5604 2.00000 109 -7.5446 2.00000 110 -7.5446 2.00000 111 -7.5102 2.00000 112 -7.5102 2.00000 113 -7.3633 2.00000 114 -7.3633 2.00000 115 -7.0773 2.00000 116 -7.0773 2.00000 117 -6.8421 2.00000 118 -6.8421 2.00000 119 -6.6626 2.00000 120 -6.6626 2.00000 121 -6.6280 2.00000 122 -6.6280 2.00000 123 -6.4492 2.00000 124 -6.4492 2.00000 125 -6.1386 2.00000 126 -6.1386 2.00000 127 -6.0314 2.00000 128 -6.0314 2.00000 129 -5.8971 2.00000 130 -5.8971 2.00000 131 -5.8180 2.00000 132 -5.8180 2.00000 133 -5.4164 2.00000 134 -5.4164 2.00000 135 -5.2448 2.00000 136 -5.2448 2.00000 137 -4.9791 2.00000 138 -4.9791 2.00000 139 -4.7861 2.00000 140 -4.7861 2.00000 141 -4.5031 2.00000 142 -4.5031 2.00000 143 -4.3555 2.00000 144 -4.3555 2.00000 145 -4.2364 2.00000 146 -4.2364 2.00000 147 -3.9231 2.00000 148 -3.9231 2.00000 149 -3.7447 2.00000 150 -3.7447 2.00000 151 -3.7080 2.00000 152 -3.7080 2.00000 153 -3.4355 2.00000 154 -3.4355 2.00000 155 -2.4345 2.00000 156 -2.4344 2.00000 157 -2.1613 2.00000 158 -2.1613 2.00000 159 -1.8956 1.93229 160 -1.8955 1.93220 161 -1.4272 0.00000 162 -1.4272 0.00000 163 0.3159 0.00000 164 0.3159 0.00000 165 1.0386 0.00000 166 1.0386 0.00000 167 1.1393 0.00000 168 1.1393 0.00000 169 1.6228 0.00000 170 1.6228 0.00000 171 1.9379 0.00000 172 1.9379 0.00000 173 2.4120 0.00000 174 2.4120 0.00000 175 2.7722 0.00000 176 2.7722 0.00000 177 2.9134 0.00000 178 2.9134 0.00000 179 3.1353 0.00000 180 3.1353 0.00000 181 3.1841 0.00000 182 3.1841 0.00000 183 3.2769 0.00000 184 3.2769 0.00000 185 3.4075 0.00000 186 3.4076 0.00000 187 3.6079 0.00000 188 3.6079 0.00000 189 3.7127 0.00000 190 3.7127 0.00000 191 3.9502 0.00000 192 3.9502 0.00000 193 4.2286 0.00000 194 4.2287 0.00000 195 4.2545 0.00000 196 4.2546 0.00000 197 4.3648 0.00000 198 4.3648 0.00000 199 4.4386 0.00000 200 4.4386 0.00000 201 4.7017 0.00000 202 4.7018 0.00000 203 4.7916 0.00000 204 4.7916 0.00000 205 4.9343 0.00000 206 4.9343 0.00000 207 5.0174 0.00000 208 5.0174 0.00000 209 5.0892 0.00000 210 5.0892 0.00000 211 5.2892 0.00000 212 5.2893 0.00000 213 5.4419 0.00000 214 5.4419 0.00000 215 5.6221 0.00000 216 5.6222 0.00000 217 5.6817 0.00000 218 5.6817 0.00000 219 5.7008 0.00000 220 5.7008 0.00000 221 5.8322 0.00000 222 5.8322 0.00000 223 5.8981 0.00000 224 5.8981 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2737 2.00000 2 -28.2718 2.00000 3 -26.3757 2.00000 4 -26.3751 2.00000 5 -25.5822 2.00000 6 -25.5537 2.00000 7 -25.4036 2.00000 8 -25.3999 2.00000 9 -25.0691 2.00000 10 -25.0621 2.00000 11 -24.9757 2.00000 12 -24.9303 2.00000 13 -24.5283 2.00000 14 -24.5203 2.00000 15 -24.4116 2.00000 16 -24.4110 2.00000 17 -24.1671 2.00000 18 -24.1597 2.00000 19 -24.0215 2.00000 20 -23.9725 2.00000 21 -23.8927 2.00000 22 -23.8332 2.00000 23 -23.3944 2.00000 24 -23.3937 2.00000 25 -23.1282 2.00000 26 -23.1139 2.00000 27 -22.1785 2.00000 28 -22.1767 2.00000 29 -21.8750 2.00000 30 -21.8644 2.00000 31 -21.5406 2.00000 32 -21.5015 2.00000 33 -21.2250 2.00000 34 -21.1667 2.00000 35 -20.3212 2.00000 36 -20.2962 2.00000 37 -20.2767 2.00000 38 -20.2763 2.00000 39 -20.0810 2.00000 40 -20.0413 2.00000 41 -14.5515 2.00000 42 -14.4864 2.00000 43 -14.2713 2.00000 44 -14.2594 2.00000 45 -13.5529 2.00000 46 -13.3713 2.00000 47 -13.2866 2.00000 48 -13.2865 2.00000 49 -13.0653 2.00000 50 -13.0162 2.00000 51 -12.8400 2.00000 52 -12.7725 2.00000 53 -12.5543 2.00000 54 -12.4105 2.00000 55 -11.7020 2.00000 56 -11.6366 2.00000 57 -11.5140 2.00000 58 -11.5094 2.00000 59 -11.3546 2.00000 60 -11.2153 2.00000 61 -11.1913 2.00000 62 -11.1216 2.00000 63 -10.9803 2.00000 64 -10.9786 2.00000 65 -10.8135 2.00000 66 -10.7248 2.00000 67 -10.7098 2.00000 68 -10.5948 2.00000 69 -10.4773 2.00000 70 -10.4441 2.00000 71 -10.0689 2.00000 72 -10.0200 2.00000 73 -9.9838 2.00000 74 -9.9628 2.00000 75 -9.9328 2.00000 76 -9.8995 2.00000 77 -9.7948 2.00000 78 -9.7087 2.00000 79 -9.7082 2.00000 80 -9.5884 2.00000 81 -9.5848 2.00000 82 -9.5041 2.00000 83 -9.4461 2.00000 84 -9.3673 2.00000 85 -9.0451 2.00000 86 -9.0348 2.00000 87 -8.6131 2.00000 88 -8.5076 2.00000 89 -8.4219 2.00000 90 -8.4085 2.00000 91 -8.3939 2.00000 92 -8.3131 2.00000 93 -8.1777 2.00000 94 -8.1517 2.00000 95 -8.1361 2.00000 96 -8.0557 2.00000 97 -8.0032 2.00000 98 -7.9725 2.00000 99 -7.9287 2.00000 100 -7.8897 2.00000 101 -7.8109 2.00000 102 -7.7613 2.00000 103 -7.7093 2.00000 104 -7.6746 2.00000 105 -7.6280 2.00000 106 -7.6272 2.00000 107 -7.5714 2.00000 108 -7.5683 2.00000 109 -7.5218 2.00000 110 -7.5144 2.00000 111 -7.4698 2.00000 112 -7.4488 2.00000 113 -7.4144 2.00000 114 -7.3675 2.00000 115 -7.1277 2.00000 116 -7.0578 2.00000 117 -6.8777 2.00000 118 -6.7855 2.00000 119 -6.6674 2.00000 120 -6.6441 2.00000 121 -6.6329 2.00000 122 -6.5747 2.00000 123 -6.4665 2.00000 124 -6.3003 2.00000 125 -6.2124 2.00000 126 -6.1686 2.00000 127 -6.1332 2.00000 128 -6.0842 2.00000 129 -5.9162 2.00000 130 -5.8949 2.00000 131 -5.8657 2.00000 132 -5.8634 2.00000 133 -5.5236 2.00000 134 -5.4017 2.00000 135 -5.2118 2.00000 136 -5.2095 2.00000 137 -4.9850 2.00000 138 -4.9800 2.00000 139 -4.8497 2.00000 140 -4.8315 2.00000 141 -4.5287 2.00000 142 -4.4824 2.00000 143 -4.3625 2.00000 144 -4.3065 2.00000 145 -4.2390 2.00000 146 -4.2153 2.00000 147 -3.9345 2.00000 148 -3.9131 2.00000 149 -3.7846 2.00000 150 -3.7349 2.00000 151 -3.7212 2.00000 152 -3.6842 2.00000 153 -3.4323 2.00000 154 -3.4170 2.00000 155 -2.4677 2.00000 156 -2.4066 2.00000 157 -2.1795 2.00000 158 -2.1299 2.00000 159 -1.8980 1.94206 160 -1.8958 1.93314 161 -1.1709 0.00000 162 -1.1175 0.00000 163 -0.1532 0.00000 164 0.0147 0.00000 165 0.7689 0.00000 166 0.9635 0.00000 167 1.2825 0.00000 168 1.5862 0.00000 169 1.7676 0.00000 170 1.8422 0.00000 171 1.9908 0.00000 172 2.0422 0.00000 173 2.5000 0.00000 174 2.5264 0.00000 175 2.5864 0.00000 176 2.7435 0.00000 177 2.7993 0.00000 178 2.8651 0.00000 179 3.0044 0.00000 180 3.0566 0.00000 181 3.2092 0.00000 182 3.2608 0.00000 183 3.3048 0.00000 184 3.3557 0.00000 185 3.3910 0.00000 186 3.4133 0.00000 187 3.5535 0.00000 188 3.6152 0.00000 189 3.6555 0.00000 190 3.7399 0.00000 191 3.8515 0.00000 192 3.8838 0.00000 193 4.0281 0.00000 194 4.1813 0.00000 195 4.2769 0.00000 196 4.3249 0.00000 197 4.3894 0.00000 198 4.4721 0.00000 199 4.5107 0.00000 200 4.5282 0.00000 201 4.6934 0.00000 202 4.8000 0.00000 203 4.8130 0.00000 204 4.8976 0.00000 205 4.9546 0.00000 206 5.0056 0.00000 207 5.0483 0.00000 208 5.0897 0.00000 209 5.2268 0.00000 210 5.2627 0.00000 211 5.3589 0.00000 212 5.3677 0.00000 213 5.4617 0.00000 214 5.4943 0.00000 215 5.5257 0.00000 216 5.5887 0.00000 217 5.6667 0.00000 218 5.6673 0.00000 219 5.7359 0.00000 220 5.7737 0.00000 221 5.7959 0.00000 222 5.8846 0.00000 223 5.9175 0.00000 224 5.9557 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.041 0.005 -0.041 0.027 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.017 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.027 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.017 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.21015 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78630.01924 78791.95181-85302.79790 -314.54004 562.61723 114.25837 Hartree 83439.16926 83691.40721-77730.95274 -122.77747 260.69213 88.70000 E(xc) -1469.84130 -1470.25723 -1472.63122 -1.06055 1.59972 0.18286 Local ************************158696.12597 389.23135 -747.52987 -203.53685 n-local -844.19608 -838.41953 -852.24860 -2.13666 2.13246 0.82026 augment 206.46664 211.20406 218.22934 3.04584 -5.02801 0.15830 Kinetic 6058.69388 6113.58445 6233.45428 47.58217 -74.08010 0.06409 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69015 -6.74801 -5.81111 0.03919 0.16419 -0.05090 ------------------------------------------------------------------------------------- Total 2.19653 -3.25653 -3.89332 -0.61617 0.56777 0.59613 in kB 1.89605 -2.81104 -3.36073 -0.53188 0.49010 0.51458 external pressure = -1.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.418E+01 -.797E+00 0.148E+03 -.330E+01 0.966E+00 -.149E+03 -.964E+00 -.202E+00 0.139E+01 0.397E-03 -.162E-03 -.243E-02 0.418E+01 -.797E+00 0.148E+03 -.330E+01 0.966E+00 -.149E+03 -.964E+00 -.202E+00 0.139E+01 0.385E-03 -.850E-04 -.242E-02 0.312E+01 -.141E+01 -.279E+03 -.339E+01 0.951E+00 0.278E+03 0.264E+00 0.473E+00 0.134E+01 -.330E-04 -.368E-03 -.237E-02 0.312E+01 -.141E+01 -.279E+03 -.339E+01 0.951E+00 0.278E+03 0.264E+00 0.473E+00 0.134E+01 -.330E-04 -.367E-03 -.237E-02 -.437E+01 -.123E+02 -.288E+03 0.351E+01 0.139E+02 0.282E+03 0.850E+00 -.157E+01 0.538E+01 0.142E-02 0.510E-03 -.913E-02 0.494E+01 0.785E+01 0.992E+03 -.649E+01 -.102E+02 -.998E+03 0.155E+01 0.222E+01 0.624E+01 -.108E-02 -.192E-02 0.304E-02 -.437E+01 -.123E+02 -.288E+03 0.351E+01 0.139E+02 0.282E+03 0.850E+00 -.157E+01 0.538E+01 0.142E-02 0.516E-03 -.911E-02 0.494E+01 0.785E+01 0.992E+03 -.649E+01 -.102E+02 -.998E+03 0.155E+01 0.222E+01 0.624E+01 -.109E-02 -.187E-02 0.253E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.811E+01 0.185E-02 0.812E-03 -.872E-02 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.297E+02 0.145E+02 0.149E-02 -.567E-02 0.130E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.811E+01 0.184E-02 0.815E-03 -.873E-02 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.297E+02 0.145E+02 0.110E-02 -.523E-02 0.124E-02 -.335E+02 -.102E+03 -.824E+03 0.371E+02 0.116E+03 0.856E+03 -.364E+01 -.132E+02 -.319E+02 0.126E-02 0.901E-03 -.115E-01 -.172E+01 0.219E+03 0.127E+04 0.195E+01 -.258E+03 -.131E+04 -.232E+00 0.387E+02 0.372E+02 -.829E-03 0.241E-02 0.778E-02 -.335E+02 -.102E+03 -.824E+03 0.371E+02 0.116E+03 0.856E+03 -.364E+01 -.132E+02 -.319E+02 0.126E-02 0.906E-03 -.115E-01 -.172E+01 0.219E+03 0.127E+04 0.195E+01 -.258E+03 -.131E+04 -.232E+00 0.387E+02 0.372E+02 -.825E-03 0.291E-02 0.801E-02 0.548E+01 -.185E+03 0.857E+02 -.710E+01 0.221E+03 -.121E+03 0.163E+01 -.360E+02 0.351E+02 0.213E-02 0.214E-02 -.107E-01 0.581E+02 0.111E+03 0.501E+03 -.640E+02 -.125E+03 -.472E+03 0.587E+01 0.139E+02 -.298E+02 0.624E-03 -.997E-03 -.268E-02 0.548E+01 -.185E+03 0.857E+02 -.710E+01 0.221E+03 -.121E+03 0.163E+01 -.360E+02 0.351E+02 0.213E-02 0.217E-02 -.107E-01 0.581E+02 0.111E+03 0.501E+03 -.640E+02 -.125E+03 -.472E+03 0.587E+01 0.139E+02 -.298E+02 0.739E-03 -.622E-03 -.319E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.271E+02 0.476E+01 0.720E-03 0.336E-02 -.102E-01 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.180E+02 0.664E+01 -.204E-02 -.180E-02 0.850E-03 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.271E+02 0.476E+01 0.721E-03 0.336E-02 -.102E-01 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.180E+02 0.664E+01 -.247E-02 -.212E-02 0.769E-03 -.210E+02 -.226E+02 0.231E+03 0.122E+02 0.237E+02 -.270E+03 0.872E+01 -.110E+01 0.387E+02 -.152E-02 0.704E-03 -.650E-02 0.234E+02 0.379E+02 0.579E+03 -.165E+02 -.478E+02 -.552E+03 -.695E+01 0.994E+01 -.268E+02 -.162E-02 0.493E-03 -.556E-02 -.210E+02 -.226E+02 0.231E+03 0.122E+02 0.237E+02 -.270E+03 0.872E+01 -.110E+01 0.387E+02 -.150E-02 0.775E-03 -.655E-02 0.234E+02 0.379E+02 0.579E+03 -.165E+02 -.478E+02 -.552E+03 -.695E+01 0.994E+01 -.268E+02 -.183E-02 0.885E-03 -.550E-02 -.324E+02 0.315E+02 0.627E+02 0.700E+02 -.458E+02 -.470E+02 -.376E+02 0.142E+02 -.158E+02 -.628E-02 0.435E-02 -.103E-01 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.710E+01 0.777E-04 -.827E-03 0.363E-03 -.324E+02 0.315E+02 0.627E+02 0.700E+02 -.458E+02 -.470E+02 -.376E+02 0.142E+02 -.158E+02 -.624E-02 0.426E-02 -.103E-01 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.710E+01 -.919E-04 -.139E-02 0.354E-03 0.481E+02 -.231E+02 0.193E+03 -.687E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 -.299E-03 -.244E-02 -.354E-02 -.512E+02 -.670E+01 0.500E+03 0.360E+02 -.867E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.154E-02 0.273E-03 -.722E-02 0.481E+02 -.231E+02 0.193E+03 -.687E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 -.304E-03 -.235E-02 -.332E-02 -.512E+02 -.670E+01 0.500E+03 0.360E+02 -.867E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.167E-02 0.313E-03 -.744E-02 0.725E+01 -.262E+01 -.748E+03 -.241E+02 0.384E+01 0.776E+03 0.168E+02 -.115E+01 -.272E+02 0.476E-02 -.292E-03 -.108E-01 0.966E+01 0.421E+01 -.108E+04 -.260E+02 0.165E+02 0.110E+04 0.164E+02 -.207E+02 -.272E+02 0.662E-03 0.121E-02 -.398E-02 0.725E+01 -.262E+01 -.748E+03 -.241E+02 0.384E+01 0.776E+03 0.168E+02 -.115E+01 -.272E+02 0.476E-02 -.289E-03 -.108E-01 0.966E+01 0.421E+01 -.108E+04 -.260E+02 0.165E+02 0.110E+04 0.164E+02 -.207E+02 -.272E+02 0.661E-03 0.121E-02 -.398E-02 0.765E+01 0.289E+01 -.809E+03 0.649E+01 -.857E+00 0.837E+03 -.141E+02 -.198E+01 -.280E+02 -.113E-02 -.111E-03 -.734E-02 -.301E+02 0.122E+02 -.105E+04 0.665E+02 -.317E+01 0.106E+04 -.363E+02 -.902E+01 -.575E+01 0.281E-02 -.816E-03 -.613E-02 0.765E+01 0.289E+01 -.809E+03 0.649E+01 -.857E+00 0.837E+03 -.141E+02 -.198E+01 -.280E+02 -.113E-02 -.115E-03 -.734E-02 -.301E+02 0.122E+02 -.105E+04 0.665E+02 -.317E+01 0.106E+04 -.363E+02 -.902E+01 -.575E+01 0.281E-02 -.816E-03 -.613E-02 -.110E+02 -.408E+02 -.109E+04 0.241E+02 0.498E+02 0.105E+04 -.130E+02 -.910E+01 0.382E+02 0.424E-03 -.465E-02 -.194E-02 0.592E+01 -.166E+01 -.432E+03 -.538E+01 0.106E+02 0.459E+03 -.516E+00 -.897E+01 -.271E+02 0.460E-03 -.954E-03 -.105E-01 -.110E+02 -.408E+02 -.109E+04 0.241E+02 0.498E+02 0.105E+04 -.130E+02 -.910E+01 0.382E+02 0.424E-03 -.465E-02 -.194E-02 0.592E+01 -.166E+01 -.432E+03 -.538E+01 0.106E+02 0.459E+03 -.516E+00 -.897E+01 -.271E+02 0.461E-03 -.958E-03 -.105E-01 0.122E+02 -.450E+02 -.287E+02 -.146E+02 0.506E+02 0.344E+02 0.232E+01 -.553E+01 -.570E+01 0.135E-03 0.322E-04 -.127E-02 0.296E+01 0.184E+02 0.173E+03 -.108E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 0.146E-03 -.174E-03 -.472E-03 0.122E+02 -.450E+02 -.287E+02 -.146E+02 0.506E+02 0.344E+02 0.232E+01 -.553E+01 -.570E+01 0.136E-03 0.387E-04 -.128E-02 0.296E+01 0.184E+02 0.173E+03 -.108E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 0.635E-04 -.731E-04 -.412E-03 -.459E+02 0.331E+02 -.210E+01 0.515E+02 -.382E+02 0.553E+01 -.558E+01 0.501E+01 -.338E+01 0.163E-03 -.701E-04 -.123E-02 0.372E+02 -.207E+02 0.127E+03 -.420E+02 0.256E+02 -.129E+03 0.483E+01 -.484E+01 0.183E+01 -.496E-03 0.553E-03 -.649E-03 -.459E+02 0.331E+02 -.210E+01 0.515E+02 -.382E+02 0.553E+01 -.558E+01 0.501E+01 -.338E+01 0.167E-03 -.600E-04 -.123E-02 0.372E+02 -.207E+02 0.127E+03 -.420E+02 0.256E+02 -.129E+03 0.483E+01 -.484E+01 0.183E+01 -.529E-03 0.640E-03 -.688E-03 0.549E+02 0.428E+02 0.581E+02 -.608E+02 -.474E+02 -.616E+02 0.591E+01 0.458E+01 0.349E+01 -.110E-02 -.137E-03 -.182E-02 -.380E+02 -.219E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.662E+00 0.342E-03 0.161E-03 -.353E-03 0.549E+02 0.428E+02 0.581E+02 -.608E+02 -.474E+02 -.616E+02 0.591E+01 0.458E+01 0.349E+01 -.109E-02 -.154E-03 -.182E-02 -.380E+02 -.219E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.642E+01 -.354E+01 -.662E+00 0.281E-03 0.760E-04 -.318E-03 0.319E+02 -.635E+02 0.634E+01 -.349E+02 0.711E+02 -.557E+01 0.302E+01 -.765E+01 -.757E+00 -.625E-03 0.864E-03 -.157E-02 -.125E+02 0.270E+02 0.192E+03 0.134E+02 -.329E+02 -.196E+03 -.918E+00 0.593E+01 0.444E+01 -.704E-04 0.726E-04 0.236E-03 0.319E+02 -.635E+02 0.634E+01 -.349E+02 0.711E+02 -.557E+01 0.302E+01 -.765E+01 -.757E+00 -.621E-03 0.854E-03 -.156E-02 -.125E+02 0.270E+02 0.192E+03 0.134E+02 -.329E+02 -.196E+03 -.918E+00 0.593E+01 0.444E+01 -.116E-03 -.597E-04 0.235E-03 -.669E+02 -.603E+01 0.614E+02 0.745E+02 0.575E+01 -.633E+02 -.758E+01 0.259E+00 0.186E+01 -.584E-03 -.120E-03 -.980E-03 -.240E+01 -.284E+01 0.158E+03 -.482E+00 0.336E+01 -.162E+03 0.287E+01 -.502E+00 0.460E+01 -.240E-03 -.267E-04 -.563E-03 -.669E+02 -.603E+01 0.614E+02 0.745E+02 0.575E+01 -.633E+02 -.758E+01 0.259E+00 0.186E+01 -.581E-03 -.106E-03 -.940E-03 -.240E+01 -.284E+01 0.158E+03 -.482E+00 0.336E+01 -.162E+03 0.287E+01 -.502E+00 0.460E+01 -.315E-03 -.159E-04 -.654E-03 0.302E+02 0.345E+02 0.841E+02 -.326E+02 -.391E+02 -.882E+02 0.243E+01 0.450E+01 0.410E+01 0.101E-03 -.333E-03 -.109E-02 -.610E+02 -.390E+02 0.107E+03 0.678E+02 0.433E+02 -.108E+03 -.678E+01 -.425E+01 0.119E+01 -.324E-04 0.433E-04 -.910E-03 0.302E+02 0.345E+02 0.841E+02 -.326E+02 -.391E+02 -.882E+02 0.243E+01 0.450E+01 0.410E+01 0.995E-04 -.321E-03 -.101E-02 -.610E+02 -.390E+02 0.107E+03 0.678E+02 0.433E+02 -.108E+03 -.678E+01 -.425E+01 0.119E+01 -.315E-04 0.363E-04 -.937E-03 0.504E+01 -.170E+02 -.449E+02 -.635E+01 0.210E+02 0.396E+02 0.132E+01 -.394E+01 0.532E+01 0.315E-03 0.282E-03 -.198E-02 0.156E+02 0.686E+02 -.158E+03 -.164E+02 -.762E+02 0.157E+03 0.804E+00 0.765E+01 0.159E+01 -.520E-04 0.228E-03 -.965E-03 0.504E+01 -.170E+02 -.449E+02 -.635E+01 0.210E+02 0.396E+02 0.132E+01 -.394E+01 0.532E+01 0.315E-03 0.283E-03 -.198E-02 0.156E+02 0.686E+02 -.158E+03 -.164E+02 -.762E+02 0.157E+03 0.804E+00 0.765E+01 0.159E+01 -.521E-04 0.228E-03 -.965E-03 -.491E+02 0.137E+02 -.985E+02 0.552E+02 -.176E+02 0.968E+02 -.605E+01 0.379E+01 0.162E+01 0.302E-03 0.331E-04 -.163E-02 -.487E+02 -.138E+02 -.137E+03 0.545E+02 0.158E+02 0.133E+03 -.575E+01 -.196E+01 0.391E+01 -.324E-03 -.782E-04 -.834E-03 -.491E+02 0.137E+02 -.985E+02 0.552E+02 -.176E+02 0.968E+02 -.605E+01 0.379E+01 0.162E+01 0.303E-03 0.339E-04 -.163E-02 -.487E+02 -.138E+02 -.137E+03 0.545E+02 0.158E+02 0.133E+03 -.575E+01 -.196E+01 0.391E+01 -.324E-03 -.781E-04 -.833E-03 0.422E+02 0.200E+02 -.110E+03 -.478E+02 -.239E+02 0.108E+03 0.555E+01 0.400E+01 0.164E+01 0.455E-04 0.100E-03 -.133E-02 0.706E+02 -.259E+02 -.216E+03 -.778E+02 0.285E+02 0.219E+03 0.717E+01 -.264E+01 -.342E+01 0.307E-04 -.654E-04 -.680E-03 0.422E+02 0.200E+02 -.110E+03 -.478E+02 -.239E+02 0.108E+03 0.555E+01 0.400E+01 0.164E+01 0.455E-04 0.993E-04 -.133E-02 0.706E+02 -.259E+02 -.216E+03 -.778E+02 0.285E+02 0.219E+03 0.717E+01 -.264E+01 -.342E+01 0.307E-04 -.654E-04 -.681E-03 -.344E+01 -.191E+02 -.541E+02 0.450E+01 0.232E+02 0.488E+02 -.111E+01 -.416E+01 0.530E+01 -.171E-03 -.177E-03 -.110E-02 0.612E+01 0.479E+02 -.130E+03 -.786E+01 -.539E+02 0.126E+03 0.169E+01 0.590E+01 0.393E+01 0.319E-03 0.180E-03 -.119E-02 -.344E+01 -.191E+02 -.541E+02 0.450E+01 0.232E+02 0.488E+02 -.111E+01 -.416E+01 0.530E+01 -.171E-03 -.178E-03 -.110E-02 0.612E+01 0.479E+02 -.130E+03 -.786E+01 -.539E+02 0.126E+03 0.169E+01 0.590E+01 0.393E+01 0.319E-03 0.181E-03 -.119E-02 0.652E+02 -.394E+02 -.223E+03 -.717E+02 0.432E+02 0.227E+03 0.643E+01 -.377E+01 -.387E+01 -.501E-03 0.461E-04 0.223E-03 0.387E+02 0.253E+01 -.402E+01 -.452E+02 -.320E+01 -.575E+00 0.654E+01 0.626E+00 0.458E+01 -.115E-03 -.297E-03 -.146E-02 0.652E+02 -.394E+02 -.223E+03 -.717E+02 0.432E+02 0.227E+03 0.643E+01 -.377E+01 -.387E+01 -.501E-03 0.462E-04 0.223E-03 0.387E+02 0.253E+01 -.402E+01 -.452E+02 -.320E+01 -.575E+00 0.654E+01 0.626E+00 0.458E+01 -.115E-03 -.298E-03 -.146E-02 -.415E+02 0.452E+02 -.239E+03 0.456E+02 -.501E+02 0.244E+03 -.413E+01 0.501E+01 -.529E+01 0.256E-03 -.335E-03 0.116E-03 -.323E+02 0.204E+02 -.117E+02 0.385E+02 -.228E+02 0.789E+01 -.627E+01 0.247E+01 0.379E+01 -.140E-03 0.185E-04 -.156E-02 -.415E+02 0.452E+02 -.239E+03 0.456E+02 -.501E+02 0.244E+03 -.413E+01 0.501E+01 -.529E+01 0.256E-03 -.335E-03 0.116E-03 -.323E+02 0.204E+02 -.117E+02 0.385E+02 -.228E+02 0.789E+01 -.627E+01 0.247E+01 0.379E+01 -.140E-03 0.194E-04 -.156E-02 ----------------------------------------------------------------------------------------------- 0.149E+02 0.487E+02 0.921E+02 0.504E-12 -.213E-13 0.346E-11 -.149E+02 -.487E+02 -.918E+02 -.623E-03 -.499E-02 -.283E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11952 -0.10592 15.11791 -0.058091 -0.030678 0.010369 3.48571 4.84438 15.11791 -0.058091 -0.030678 0.010369 6.88799 9.09916 21.19318 0.001639 0.002384 0.044669 3.28275 4.14887 21.19318 0.001639 0.002384 0.044669 3.13899 8.13443 18.86581 0.005525 0.004504 -0.022060 3.86139 1.64570 12.58629 -0.007747 -0.086812 -0.053138 6.74423 3.18413 18.86581 0.005525 0.004504 -0.022060 0.25616 6.59600 12.58629 -0.007747 -0.086812 -0.053138 0.78139 2.37744 18.70959 0.003451 -0.015120 -0.001411 6.41643 7.61566 12.38438 -0.026946 0.023097 0.023269 4.38662 7.32774 18.70959 0.003451 -0.015120 -0.001411 2.81119 2.66536 12.38438 -0.026946 0.023097 0.023269 3.20165 8.79462 20.26829 0.015169 0.001050 0.044261 3.86567 0.58476 11.60809 -0.005061 0.029919 0.078761 6.80688 3.84432 20.26829 0.015169 0.001050 0.044261 0.26044 5.53506 11.60809 -0.005061 0.029919 0.078761 3.03264 9.16997 17.86435 0.010508 0.007440 0.010903 3.62565 1.01901 14.01068 -0.006936 -0.000304 -0.014813 6.63788 4.21968 17.86435 0.010508 0.007440 0.010903 0.02041 5.96930 14.01068 -0.006936 -0.000304 -0.014813 1.97703 7.20175 18.88760 0.004166 -0.017369 0.018678 5.20539 2.33642 12.69246 -0.000554 0.024060 0.000787 5.58227 2.25146 18.88760 0.004166 -0.017369 0.018678 1.60015 7.28671 12.69246 -0.000554 0.024060 0.000787 1.29721 0.77969 16.38659 -0.013317 0.022385 -0.020199 5.37522 8.90971 14.32715 0.003789 -0.020433 -0.017093 4.90245 5.72999 16.38659 -0.013317 0.022385 -0.020199 1.76998 3.95942 14.32715 0.003789 -0.020433 -0.017093 2.09610 4.96832 16.85522 -0.041211 -0.028172 -0.030344 4.84705 4.76648 13.69413 0.034674 -0.013989 -0.028269 5.70133 0.01803 16.85522 -0.041211 -0.028172 -0.030344 1.24182 9.71678 13.69413 0.034674 -0.013989 -0.028269 0.55357 7.82026 15.82100 0.041699 0.011082 -0.020217 6.62158 1.92953 14.73897 0.016579 -0.011016 0.021689 4.15881 2.86996 15.82100 0.041699 0.011082 -0.020217 3.01635 6.87982 14.73897 0.016579 -0.011016 0.021689 1.16195 0.60447 20.58356 -0.038247 0.048331 -0.031543 1.28924 7.93065 21.93388 0.015521 0.019979 -0.041826 4.76718 5.55476 20.58356 -0.038247 0.048331 -0.031543 4.89447 2.98035 21.93388 0.015521 0.019979 -0.041826 1.68380 5.40389 20.77745 0.014551 0.044109 -0.024670 1.97016 2.72345 22.07656 0.073776 0.045896 0.009806 5.28903 0.45359 20.77745 0.014551 0.044109 -0.024670 5.57539 7.67375 22.07656 0.073776 0.045896 0.009806 3.41645 5.07916 23.13866 0.019039 -0.015416 -0.009660 3.20892 3.22359 19.43049 0.016383 0.002932 0.035013 7.02169 0.12887 23.13866 0.019039 -0.015416 -0.009660 6.81416 8.17388 19.43049 0.016383 0.002932 0.035013 1.03315 1.41810 17.07492 -0.028048 -0.000836 0.013677 5.69319 8.39178 13.49247 0.021341 0.025046 0.007386 4.63839 6.36839 17.07492 -0.028048 -0.000836 0.013677 2.08796 3.44149 13.49247 0.021341 0.025046 0.007386 1.95436 0.19341 16.81074 0.036623 -0.043243 0.026474 4.69461 9.60291 14.05544 0.040613 -0.002108 -0.001178 5.55959 5.14371 16.81074 0.036623 -0.043243 0.026474 1.08937 4.65262 14.05544 0.040613 -0.002108 -0.001178 1.37954 4.44366 16.44111 0.042930 0.050761 0.021327 5.72535 5.23371 13.78086 0.012148 0.022882 0.017038 4.98478 9.39396 16.44111 0.042930 0.050761 0.021327 2.12011 0.28341 13.78086 0.012148 0.022882 0.017038 1.72015 5.86846 16.93409 -0.016902 -0.017169 -0.035813 4.98489 3.96668 13.11315 -0.018068 0.004281 0.015335 5.32539 0.91817 16.93409 -0.016902 -0.017169 -0.035813 1.37966 8.91697 13.11315 -0.018068 0.004281 0.015335 1.51408 7.78433 15.58007 -0.082537 -0.001315 -0.008030 6.06796 2.04201 13.85385 -0.020347 0.005839 -0.026185 5.11931 2.83403 15.58007 -0.082537 -0.001315 -0.008030 2.46273 6.99230 13.85385 -0.020347 0.005839 -0.026185 0.19555 7.11765 15.16614 -0.006200 -0.012311 0.022587 0.23283 2.44664 14.58563 0.011050 0.009289 -0.005308 3.80079 2.16735 15.16614 -0.006200 -0.012311 0.022587 3.83807 7.39694 14.58563 0.011050 0.009289 -0.005308 0.97119 1.19590 19.77822 0.001189 -0.003923 0.017152 1.19544 6.96907 21.72193 -0.006825 -0.011374 -0.028740 4.57642 6.14620 19.77822 0.001189 -0.003923 0.017152 4.80067 2.01878 21.72193 -0.006825 -0.011374 -0.028740 1.98618 0.08476 20.35199 0.009290 -0.038434 -0.025475 2.08550 8.19103 21.37853 0.003902 0.009901 0.019072 5.59141 5.03505 20.35199 0.009290 -0.038434 -0.025475 5.69073 3.24074 21.37853 0.003902 0.009901 0.019072 0.88971 4.83381 20.52757 -0.024532 0.007374 0.011630 1.13118 3.02244 22.46520 0.007927 0.022767 -0.017769 4.49495 -0.11649 20.52757 -0.024532 0.007374 0.011630 4.73641 7.97273 22.46520 0.007927 0.022767 -0.017769 1.84117 6.02145 19.98605 -0.025025 -0.056084 0.013301 1.71702 1.91713 21.53564 -0.028883 -0.029610 -0.010732 5.44640 1.07116 19.98605 -0.025025 -0.056084 0.013301 5.32226 6.86743 21.53564 -0.028883 -0.029610 -0.010732 2.67432 5.49802 23.60746 -0.021285 0.004283 0.007589 2.40904 3.14128 18.86116 0.021580 -0.018521 0.008066 6.27956 0.54773 23.60746 -0.021285 0.004283 0.007589 6.01428 8.09157 18.86116 0.021580 -0.018521 0.008066 0.26977 -0.44858 23.77649 -0.016364 0.003564 -0.020670 0.40341 7.85517 18.93950 0.008066 0.021083 -0.003697 3.87500 4.50171 23.77649 -0.016364 0.003564 -0.020670 4.00865 2.90487 18.93950 0.008066 0.021083 -0.003697 ----------------------------------------------------------------------------------- total drift: -0.003458 0.003086 0.002942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5684083102 eV energy without entropy= -504.5529716018 energy(sigma->0) = -504.56068996 d Force = 0.6507985E-04[-0.228E-04, 0.153E-03] d Energy = 0.8123471E-04-0.162E-04 d Force =-0.2810618E+01[-0.281E+01,-0.281E+01] d Ewald =-0.2810619E+01 0.704E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9176250E-03 (-0.3089113E-01) number of electron 319.9999978 magnetization augmentation part 24.2832339 magnetization free energy = -0.499359174460E+03 energy without entropy= -0.499344304180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8018025E-03 (-0.6968975E-03) number of electron 319.9999978 magnetization augmentation part 24.2742420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 0.7033 free energy = -0.499359976262E+03 energy without entropy= -0.499342732105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4574633E-03 (-0.6337692E-04) number of electron 319.9999978 magnetization augmentation part 24.2945299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 1.1745 0.2103 free energy = -0.499360433725E+03 energy without entropy= -0.499349259821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6831801E-03 (-0.2417733E-04) number of electron 319.9999978 magnetization augmentation part 24.2819746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.1032 0.9635 0.2089 free energy = -0.499359750545E+03 energy without entropy= -0.499344457725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2260115E-04 (-0.2714923E-04) number of electron 319.9999978 magnetization augmentation part 24.2816617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 2.1609 0.9598 0.2093 0.3007 free energy = -0.499359773146E+03 energy without entropy= -0.499344373972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1095510E-04 (-0.2346491E-04) number of electron 319.9999978 magnetization augmentation part 24.2816653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 2.2021 0.9509 0.9509 0.2076 0.2160 free energy = -0.499359762191E+03 energy without entropy= -0.499344359570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2435827E-05 (-0.2144407E-05) number of electron 319.9999978 magnetization augmentation part 24.2816653 magnetization free energy = -0.499359759755E+03 energy without entropy= -0.499344414571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5763 2 -41.5763 3 -44.5571 4 -44.5571 5 -99.8408 6 -96.0103 7 -99.8408 8 -96.0100 9 -79.6020 10 -75.6998 11 -79.6020 12 -75.6999 13 -79.8343 14 -75.3144 15 -79.8343 16 -75.3144 17 -79.1756 18 -76.1526 19 -79.1756 20 -76.1525 21 -79.5458 22 -75.9547 23 -79.5458 24 -75.9547 25 -78.3688 26 -77.0689 27 -78.3688 28 -77.0689 29 -78.6631 30 -76.5560 31 -78.6631 32 -76.5560 33 -77.4935 34 -77.3904 35 -77.4935 36 -77.3903 37 -80.5417 38 -80.6291 39 -80.5417 40 -80.6291 41 -80.4713 42 -80.7948 43 -80.4713 44 -80.7948 45 -81.7070 46 -79.8127 47 -81.7070 48 -79.8127 49 -42.2986 50 -39.5983 51 -42.2986 52 -39.5984 53 -42.0992 54 -40.1584 55 -42.0992 56 -40.1584 57 -42.3769 58 -39.8172 59 -42.3769 60 -39.8171 61 -42.4183 62 -39.7422 63 -42.4183 64 -39.7422 65 -41.1781 66 -39.6395 67 -41.1781 68 -39.6395 69 -40.2178 70 -41.1445 71 -40.2178 72 -41.1445 73 -43.3563 74 -44.1707 75 -43.3563 76 -44.1707 77 -43.7786 78 -43.8235 79 -43.7786 80 -43.8235 81 -43.5257 82 -44.9030 83 -43.5257 84 -44.9030 85 -43.3935 86 -43.7829 87 -43.3935 88 -43.7829 89 -45.5727 90 -43.2087 91 -45.5727 92 -43.2087 93 -45.4398 94 -43.0701 95 -45.4398 96 -43.0701 E-fermi : -1.8318 XC(G=0): -4.3217 alpha+bet : -3.1374 Fermi energy: -1.8318266702 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2826 2.00000 2 -28.2660 2.00000 3 -26.3778 2.00000 4 -26.3706 2.00000 5 -25.5948 2.00000 6 -25.5442 2.00000 7 -25.3917 2.00000 8 -25.3542 2.00000 9 -25.1967 2.00000 10 -25.0201 2.00000 11 -24.9306 2.00000 12 -24.9083 2.00000 13 -24.4718 2.00000 14 -24.4652 2.00000 15 -24.4213 2.00000 16 -24.4013 2.00000 17 -24.1306 2.00000 18 -24.1153 2.00000 19 -24.1050 2.00000 20 -24.0855 2.00000 21 -23.9397 2.00000 22 -23.8254 2.00000 23 -23.4015 2.00000 24 -23.3880 2.00000 25 -23.1249 2.00000 26 -23.1095 2.00000 27 -22.1857 2.00000 28 -22.1785 2.00000 29 -21.8405 2.00000 30 -21.8394 2.00000 31 -21.5890 2.00000 32 -21.5050 2.00000 33 -21.2402 2.00000 34 -21.1506 2.00000 35 -20.3309 2.00000 36 -20.2988 2.00000 37 -20.2774 2.00000 38 -20.2427 2.00000 39 -20.1123 2.00000 40 -20.0256 2.00000 41 -14.6147 2.00000 42 -14.2738 2.00000 43 -14.2540 2.00000 44 -14.1827 2.00000 45 -13.6215 2.00000 46 -13.4650 2.00000 47 -13.2721 2.00000 48 -13.1976 2.00000 49 -13.1320 2.00000 50 -12.8405 2.00000 51 -12.7812 2.00000 52 -12.6486 2.00000 53 -12.5590 2.00000 54 -12.5009 2.00000 55 -11.8731 2.00000 56 -11.7002 2.00000 57 -11.5569 2.00000 58 -11.4503 2.00000 59 -11.3728 2.00000 60 -11.3313 2.00000 61 -11.2711 2.00000 62 -11.2102 2.00000 63 -11.1292 2.00000 64 -10.9709 2.00000 65 -10.8294 2.00000 66 -10.7687 2.00000 67 -10.6070 2.00000 68 -10.5865 2.00000 69 -10.4246 2.00000 70 -10.3252 2.00000 71 -10.1958 2.00000 72 -10.0751 2.00000 73 -10.0132 2.00000 74 -9.9662 2.00000 75 -9.9305 2.00000 76 -9.8960 2.00000 77 -9.8776 2.00000 78 -9.7607 2.00000 79 -9.6332 2.00000 80 -9.5834 2.00000 81 -9.5623 2.00000 82 -9.4946 2.00000 83 -9.4256 2.00000 84 -9.3986 2.00000 85 -9.1629 2.00000 86 -8.6718 2.00000 87 -8.6455 2.00000 88 -8.4908 2.00000 89 -8.4749 2.00000 90 -8.3672 2.00000 91 -8.3419 2.00000 92 -8.2875 2.00000 93 -8.2224 2.00000 94 -8.1837 2.00000 95 -8.1508 2.00000 96 -8.1268 2.00000 97 -8.0099 2.00000 98 -7.9790 2.00000 99 -7.8845 2.00000 100 -7.7995 2.00000 101 -7.7794 2.00000 102 -7.7672 2.00000 103 -7.7088 2.00000 104 -7.7073 2.00000 105 -7.6383 2.00000 106 -7.6339 2.00000 107 -7.6164 2.00000 108 -7.5582 2.00000 109 -7.5420 2.00000 110 -7.4977 2.00000 111 -7.4803 2.00000 112 -7.4584 2.00000 113 -7.4576 2.00000 114 -7.2433 2.00000 115 -7.0968 2.00000 116 -6.9465 2.00000 117 -6.7936 2.00000 118 -6.7706 2.00000 119 -6.7066 2.00000 120 -6.7010 2.00000 121 -6.6365 2.00000 122 -6.6049 2.00000 123 -6.5313 2.00000 124 -6.4260 2.00000 125 -6.2859 2.00000 126 -6.0893 2.00000 127 -6.0330 2.00000 128 -5.9686 2.00000 129 -5.8935 2.00000 130 -5.8922 2.00000 131 -5.8580 2.00000 132 -5.7772 2.00000 133 -5.4662 2.00000 134 -5.3951 2.00000 135 -5.2447 2.00000 136 -5.2265 2.00000 137 -5.0026 2.00000 138 -4.9573 2.00000 139 -4.8768 2.00000 140 -4.7245 2.00000 141 -4.5697 2.00000 142 -4.4442 2.00000 143 -4.3995 2.00000 144 -4.3182 2.00000 145 -4.2281 2.00000 146 -4.1712 2.00000 147 -3.9365 2.00000 148 -3.9067 2.00000 149 -3.7735 2.00000 150 -3.7723 2.00000 151 -3.6767 2.00000 152 -3.6730 2.00000 153 -3.4726 2.00000 154 -3.4096 2.00000 155 -2.4770 2.00000 156 -2.3960 2.00000 157 -2.2084 2.00000 158 -2.1216 2.00000 159 -1.9091 1.97115 160 -1.8776 1.80422 161 -1.8253 0.85306 162 -0.6198 0.00000 163 -0.0853 0.00000 164 -0.0367 0.00000 165 0.6523 0.00000 166 0.9938 0.00000 167 1.4347 0.00000 168 1.5510 0.00000 169 1.7100 0.00000 170 1.8158 0.00000 171 2.0464 0.00000 172 2.1391 0.00000 173 2.4052 0.00000 174 2.4689 0.00000 175 2.6655 0.00000 176 2.6680 0.00000 177 2.7869 0.00000 178 2.8631 0.00000 179 2.9956 0.00000 180 3.0703 0.00000 181 3.0808 0.00000 182 3.1798 0.00000 183 3.1877 0.00000 184 3.3469 0.00000 185 3.3555 0.00000 186 3.4959 0.00000 187 3.5148 0.00000 188 3.5992 0.00000 189 3.6218 0.00000 190 3.7905 0.00000 191 3.8027 0.00000 192 4.0015 0.00000 193 4.0319 0.00000 194 4.1512 0.00000 195 4.2007 0.00000 196 4.2304 0.00000 197 4.2711 0.00000 198 4.3672 0.00000 199 4.4795 0.00000 200 4.5322 0.00000 201 4.6296 0.00000 202 4.7262 0.00000 203 4.9301 0.00000 204 4.9318 0.00000 205 4.9833 0.00000 206 5.0206 0.00000 207 5.0945 0.00000 208 5.2017 0.00000 209 5.3173 0.00000 210 5.3484 0.00000 211 5.3823 0.00000 212 5.3838 0.00000 213 5.4821 0.00000 214 5.5705 0.00000 215 5.5869 0.00000 216 5.6183 0.00000 217 5.6707 0.00000 218 5.7049 0.00000 219 5.7870 0.00000 220 5.8233 0.00000 221 5.8508 0.00000 222 5.9222 0.00000 223 5.9388 0.00000 224 5.9765 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2763 2.00000 2 -28.2679 2.00000 3 -26.3758 2.00000 4 -26.3722 2.00000 5 -25.5831 2.00000 6 -25.5578 2.00000 7 -25.3842 2.00000 8 -25.3656 2.00000 9 -25.1555 2.00000 10 -25.0636 2.00000 11 -24.9381 2.00000 12 -24.9264 2.00000 13 -24.5221 2.00000 14 -24.5141 2.00000 15 -24.4156 2.00000 16 -24.4056 2.00000 17 -24.1668 2.00000 18 -24.1616 2.00000 19 -24.0134 2.00000 20 -23.9883 2.00000 21 -23.8950 2.00000 22 -23.8243 2.00000 23 -23.4018 2.00000 24 -23.3950 2.00000 25 -23.1195 2.00000 26 -23.1115 2.00000 27 -22.1817 2.00000 28 -22.1777 2.00000 29 -21.8651 2.00000 30 -21.8628 2.00000 31 -21.5484 2.00000 32 -21.5050 2.00000 33 -21.2139 2.00000 34 -21.1721 2.00000 35 -20.3155 2.00000 36 -20.2977 2.00000 37 -20.2845 2.00000 38 -20.2689 2.00000 39 -20.0838 2.00000 40 -20.0408 2.00000 41 -14.5933 2.00000 42 -14.4105 2.00000 43 -14.2659 2.00000 44 -14.2583 2.00000 45 -13.6161 2.00000 46 -13.5251 2.00000 47 -13.2665 2.00000 48 -13.2124 2.00000 49 -12.9804 2.00000 50 -12.9668 2.00000 51 -12.8572 2.00000 52 -12.7505 2.00000 53 -12.5332 2.00000 54 -12.3655 2.00000 55 -11.8269 2.00000 56 -11.7828 2.00000 57 -11.4785 2.00000 58 -11.4480 2.00000 59 -11.2642 2.00000 60 -11.2420 2.00000 61 -11.1646 2.00000 62 -11.1465 2.00000 63 -11.0435 2.00000 64 -10.9381 2.00000 65 -10.8170 2.00000 66 -10.7122 2.00000 67 -10.6650 2.00000 68 -10.5932 2.00000 69 -10.4602 2.00000 70 -10.4018 2.00000 71 -10.1374 2.00000 72 -10.0396 2.00000 73 -9.9871 2.00000 74 -9.9654 2.00000 75 -9.9506 2.00000 76 -9.8913 2.00000 77 -9.7915 2.00000 78 -9.7685 2.00000 79 -9.7145 2.00000 80 -9.6585 2.00000 81 -9.5287 2.00000 82 -9.4569 2.00000 83 -9.4373 2.00000 84 -9.3627 2.00000 85 -9.1242 2.00000 86 -8.8338 2.00000 87 -8.6089 2.00000 88 -8.5034 2.00000 89 -8.4773 2.00000 90 -8.3903 2.00000 91 -8.3498 2.00000 92 -8.3145 2.00000 93 -8.2113 2.00000 94 -8.1859 2.00000 95 -8.0928 2.00000 96 -8.0725 2.00000 97 -7.9689 2.00000 98 -7.9523 2.00000 99 -7.9249 2.00000 100 -7.8976 2.00000 101 -7.8354 2.00000 102 -7.8301 2.00000 103 -7.7623 2.00000 104 -7.7266 2.00000 105 -7.6978 2.00000 106 -7.6022 2.00000 107 -7.5980 2.00000 108 -7.5601 2.00000 109 -7.5239 2.00000 110 -7.5214 2.00000 111 -7.4615 2.00000 112 -7.4428 2.00000 113 -7.4151 2.00000 114 -7.3575 2.00000 115 -7.0138 2.00000 116 -6.9802 2.00000 117 -6.7939 2.00000 118 -6.7745 2.00000 119 -6.6863 2.00000 120 -6.6635 2.00000 121 -6.6580 2.00000 122 -6.6242 2.00000 123 -6.4103 2.00000 124 -6.3972 2.00000 125 -6.2438 2.00000 126 -6.1308 2.00000 127 -6.0925 2.00000 128 -6.0774 2.00000 129 -5.9015 2.00000 130 -5.8954 2.00000 131 -5.8723 2.00000 132 -5.8709 2.00000 133 -5.4974 2.00000 134 -5.4434 2.00000 135 -5.2302 2.00000 136 -5.2081 2.00000 137 -4.9971 2.00000 138 -4.9803 2.00000 139 -4.8678 2.00000 140 -4.7955 2.00000 141 -4.5298 2.00000 142 -4.4787 2.00000 143 -4.3418 2.00000 144 -4.3027 2.00000 145 -4.2378 2.00000 146 -4.2288 2.00000 147 -3.9262 2.00000 148 -3.9244 2.00000 149 -3.7638 2.00000 150 -3.7528 2.00000 151 -3.6932 2.00000 152 -3.6897 2.00000 153 -3.4466 2.00000 154 -3.4139 2.00000 155 -2.4486 2.00000 156 -2.4091 2.00000 157 -2.1831 2.00000 158 -2.1406 2.00000 159 -1.9073 1.96732 160 -1.8916 1.90898 161 -1.4805 0.00000 162 -0.7206 0.00000 163 -0.0663 0.00000 164 0.2401 0.00000 165 0.4136 0.00000 166 0.8558 0.00000 167 1.1100 0.00000 168 1.4795 0.00000 169 1.5676 0.00000 170 1.8716 0.00000 171 2.1354 0.00000 172 2.3089 0.00000 173 2.3963 0.00000 174 2.5367 0.00000 175 2.6422 0.00000 176 2.7279 0.00000 177 2.8473 0.00000 178 2.8703 0.00000 179 3.0948 0.00000 180 3.1395 0.00000 181 3.2342 0.00000 182 3.2702 0.00000 183 3.3230 0.00000 184 3.3657 0.00000 185 3.3825 0.00000 186 3.4049 0.00000 187 3.5314 0.00000 188 3.6668 0.00000 189 3.7808 0.00000 190 3.8199 0.00000 191 3.8259 0.00000 192 3.9207 0.00000 193 4.0334 0.00000 194 4.1112 0.00000 195 4.1516 0.00000 196 4.3313 0.00000 197 4.4621 0.00000 198 4.4833 0.00000 199 4.5168 0.00000 200 4.5807 0.00000 201 4.6427 0.00000 202 4.7089 0.00000 203 4.7889 0.00000 204 4.8260 0.00000 205 4.8279 0.00000 206 4.9944 0.00000 207 5.0493 0.00000 208 5.1488 0.00000 209 5.1774 0.00000 210 5.2488 0.00000 211 5.3839 0.00000 212 5.4190 0.00000 213 5.4624 0.00000 214 5.4936 0.00000 215 5.5568 0.00000 216 5.5888 0.00000 217 5.6586 0.00000 218 5.7695 0.00000 219 5.7882 0.00000 220 5.8006 0.00000 221 5.8936 0.00000 222 5.9163 0.00000 223 5.9741 0.00000 224 6.0737 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2743 2.00000 2 -28.2743 2.00000 3 -26.3742 2.00000 4 -26.3742 2.00000 5 -25.5663 2.00000 6 -25.5663 2.00000 7 -25.3964 2.00000 8 -25.3964 2.00000 9 -25.0706 2.00000 10 -25.0706 2.00000 11 -24.9397 2.00000 12 -24.9397 2.00000 13 -24.4691 2.00000 14 -24.4691 2.00000 15 -24.4114 2.00000 16 -24.4113 2.00000 17 -24.1278 2.00000 18 -24.1278 2.00000 19 -24.0943 2.00000 20 -24.0943 2.00000 21 -23.8745 2.00000 22 -23.8745 2.00000 23 -23.3951 2.00000 24 -23.3951 2.00000 25 -23.1179 2.00000 26 -23.1179 2.00000 27 -22.1824 2.00000 28 -22.1824 2.00000 29 -21.8405 2.00000 30 -21.8405 2.00000 31 -21.5456 2.00000 32 -21.5456 2.00000 33 -21.1989 2.00000 34 -21.1989 2.00000 35 -20.3113 2.00000 36 -20.3112 2.00000 37 -20.2604 2.00000 38 -20.2603 2.00000 39 -20.0693 2.00000 40 -20.0692 2.00000 41 -14.4555 2.00000 42 -14.4555 2.00000 43 -14.2624 2.00000 44 -14.2624 2.00000 45 -13.3873 2.00000 46 -13.3873 2.00000 47 -13.2903 2.00000 48 -13.2903 2.00000 49 -12.9988 2.00000 50 -12.9988 2.00000 51 -12.7479 2.00000 52 -12.7479 2.00000 53 -12.5978 2.00000 54 -12.5978 2.00000 55 -11.6697 2.00000 56 -11.6697 2.00000 57 -11.5284 2.00000 58 -11.5284 2.00000 59 -11.3488 2.00000 60 -11.3488 2.00000 61 -11.2259 2.00000 62 -11.2259 2.00000 63 -11.0638 2.00000 64 -11.0638 2.00000 65 -10.7682 2.00000 66 -10.7682 2.00000 67 -10.6152 2.00000 68 -10.6152 2.00000 69 -10.5310 2.00000 70 -10.5310 2.00000 71 -10.0930 2.00000 72 -10.0930 2.00000 73 -9.9970 2.00000 74 -9.9970 2.00000 75 -9.8686 2.00000 76 -9.8686 2.00000 77 -9.6775 2.00000 78 -9.6775 2.00000 79 -9.6343 2.00000 80 -9.6343 2.00000 81 -9.5695 2.00000 82 -9.5695 2.00000 83 -9.4631 2.00000 84 -9.4631 2.00000 85 -8.9754 2.00000 86 -8.9754 2.00000 87 -8.5190 2.00000 88 -8.5190 2.00000 89 -8.4057 2.00000 90 -8.4057 2.00000 91 -8.3007 2.00000 92 -8.3007 2.00000 93 -8.2471 2.00000 94 -8.2471 2.00000 95 -8.0961 2.00000 96 -8.0960 2.00000 97 -7.9882 2.00000 98 -7.9882 2.00000 99 -7.8528 2.00000 100 -7.8528 2.00000 101 -7.7893 2.00000 102 -7.7893 2.00000 103 -7.6588 2.00000 104 -7.6588 2.00000 105 -7.6025 2.00000 106 -7.6025 2.00000 107 -7.5599 2.00000 108 -7.5599 2.00000 109 -7.5441 2.00000 110 -7.5441 2.00000 111 -7.5095 2.00000 112 -7.5095 2.00000 113 -7.3626 2.00000 114 -7.3626 2.00000 115 -7.0757 2.00000 116 -7.0757 2.00000 117 -6.8411 2.00000 118 -6.8411 2.00000 119 -6.6630 2.00000 120 -6.6630 2.00000 121 -6.6264 2.00000 122 -6.6264 2.00000 123 -6.4471 2.00000 124 -6.4471 2.00000 125 -6.1372 2.00000 126 -6.1372 2.00000 127 -6.0311 2.00000 128 -6.0311 2.00000 129 -5.8979 2.00000 130 -5.8979 2.00000 131 -5.8184 2.00000 132 -5.8184 2.00000 133 -5.4151 2.00000 134 -5.4150 2.00000 135 -5.2444 2.00000 136 -5.2444 2.00000 137 -4.9798 2.00000 138 -4.9798 2.00000 139 -4.7840 2.00000 140 -4.7840 2.00000 141 -4.5008 2.00000 142 -4.5008 2.00000 143 -4.3530 2.00000 144 -4.3529 2.00000 145 -4.2356 2.00000 146 -4.2356 2.00000 147 -3.9221 2.00000 148 -3.9221 2.00000 149 -3.7448 2.00000 150 -3.7447 2.00000 151 -3.7074 2.00000 152 -3.7073 2.00000 153 -3.4353 2.00000 154 -3.4353 2.00000 155 -2.4314 2.00000 156 -2.4314 2.00000 157 -2.1646 2.00000 158 -2.1645 2.00000 159 -1.8966 1.93301 160 -1.8965 1.93271 161 -1.4275 0.00000 162 -1.4275 0.00000 163 0.3139 0.00000 164 0.3139 0.00000 165 1.0393 0.00000 166 1.0393 0.00000 167 1.1376 0.00000 168 1.1376 0.00000 169 1.6244 0.00000 170 1.6244 0.00000 171 1.9383 0.00000 172 1.9383 0.00000 173 2.4146 0.00000 174 2.4146 0.00000 175 2.7716 0.00000 176 2.7716 0.00000 177 2.9148 0.00000 178 2.9148 0.00000 179 3.1357 0.00000 180 3.1357 0.00000 181 3.1845 0.00000 182 3.1845 0.00000 183 3.2768 0.00000 184 3.2768 0.00000 185 3.4076 0.00000 186 3.4076 0.00000 187 3.6091 0.00000 188 3.6091 0.00000 189 3.7203 0.00000 190 3.7204 0.00000 191 3.9502 0.00000 192 3.9502 0.00000 193 4.2313 0.00000 194 4.2313 0.00000 195 4.2607 0.00000 196 4.2607 0.00000 197 4.3674 0.00000 198 4.3674 0.00000 199 4.4381 0.00000 200 4.4381 0.00000 201 4.7028 0.00000 202 4.7029 0.00000 203 4.7930 0.00000 204 4.7930 0.00000 205 4.9349 0.00000 206 4.9349 0.00000 207 5.0182 0.00000 208 5.0182 0.00000 209 5.0939 0.00000 210 5.0940 0.00000 211 5.2900 0.00000 212 5.2901 0.00000 213 5.4407 0.00000 214 5.4407 0.00000 215 5.6182 0.00000 216 5.6183 0.00000 217 5.6831 0.00000 218 5.6831 0.00000 219 5.7006 0.00000 220 5.7006 0.00000 221 5.8332 0.00000 222 5.8333 0.00000 223 5.9025 0.00000 224 5.9026 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2711 2.00000 3 -26.3743 2.00000 4 -26.3737 2.00000 5 -25.5775 2.00000 6 -25.5482 2.00000 7 -25.4047 2.00000 8 -25.4002 2.00000 9 -25.0667 2.00000 10 -25.0623 2.00000 11 -24.9748 2.00000 12 -24.9327 2.00000 13 -24.5286 2.00000 14 -24.5208 2.00000 15 -24.4109 2.00000 16 -24.4103 2.00000 17 -24.1682 2.00000 18 -24.1611 2.00000 19 -24.0208 2.00000 20 -23.9722 2.00000 21 -23.8900 2.00000 22 -23.8311 2.00000 23 -23.3986 2.00000 24 -23.3979 2.00000 25 -23.1228 2.00000 26 -23.1086 2.00000 27 -22.1806 2.00000 28 -22.1790 2.00000 29 -21.8711 2.00000 30 -21.8603 2.00000 31 -21.5405 2.00000 32 -21.5023 2.00000 33 -21.2251 2.00000 34 -21.1676 2.00000 35 -20.3172 2.00000 36 -20.3000 2.00000 37 -20.2796 2.00000 38 -20.2711 2.00000 39 -20.0819 2.00000 40 -20.0413 2.00000 41 -14.5512 2.00000 42 -14.4866 2.00000 43 -14.2686 2.00000 44 -14.2567 2.00000 45 -13.5507 2.00000 46 -13.3701 2.00000 47 -13.2831 2.00000 48 -13.2804 2.00000 49 -13.0636 2.00000 50 -13.0166 2.00000 51 -12.8401 2.00000 52 -12.7723 2.00000 53 -12.5550 2.00000 54 -12.4116 2.00000 55 -11.6997 2.00000 56 -11.6342 2.00000 57 -11.5140 2.00000 58 -11.5099 2.00000 59 -11.3546 2.00000 60 -11.2159 2.00000 61 -11.1933 2.00000 62 -11.1226 2.00000 63 -10.9808 2.00000 64 -10.9800 2.00000 65 -10.8125 2.00000 66 -10.7231 2.00000 67 -10.7079 2.00000 68 -10.5927 2.00000 69 -10.4763 2.00000 70 -10.4424 2.00000 71 -10.0686 2.00000 72 -10.0213 2.00000 73 -9.9826 2.00000 74 -9.9608 2.00000 75 -9.9319 2.00000 76 -9.9005 2.00000 77 -9.7951 2.00000 78 -9.7092 2.00000 79 -9.7088 2.00000 80 -9.5905 2.00000 81 -9.5851 2.00000 82 -9.5047 2.00000 83 -9.4468 2.00000 84 -9.3701 2.00000 85 -9.0444 2.00000 86 -9.0356 2.00000 87 -8.6115 2.00000 88 -8.5078 2.00000 89 -8.4213 2.00000 90 -8.4079 2.00000 91 -8.3926 2.00000 92 -8.3122 2.00000 93 -8.1773 2.00000 94 -8.1510 2.00000 95 -8.1366 2.00000 96 -8.0548 2.00000 97 -8.0030 2.00000 98 -7.9727 2.00000 99 -7.9284 2.00000 100 -7.8892 2.00000 101 -7.8104 2.00000 102 -7.7617 2.00000 103 -7.7094 2.00000 104 -7.6741 2.00000 105 -7.6275 2.00000 106 -7.6265 2.00000 107 -7.5705 2.00000 108 -7.5685 2.00000 109 -7.5225 2.00000 110 -7.5136 2.00000 111 -7.4699 2.00000 112 -7.4484 2.00000 113 -7.4137 2.00000 114 -7.3666 2.00000 115 -7.1258 2.00000 116 -7.0567 2.00000 117 -6.8765 2.00000 118 -6.7847 2.00000 119 -6.6677 2.00000 120 -6.6432 2.00000 121 -6.6334 2.00000 122 -6.5722 2.00000 123 -6.4644 2.00000 124 -6.2979 2.00000 125 -6.2122 2.00000 126 -6.1671 2.00000 127 -6.1326 2.00000 128 -6.0840 2.00000 129 -5.9167 2.00000 130 -5.8956 2.00000 131 -5.8662 2.00000 132 -5.8640 2.00000 133 -5.5229 2.00000 134 -5.4003 2.00000 135 -5.2114 2.00000 136 -5.2085 2.00000 137 -4.9862 2.00000 138 -4.9791 2.00000 139 -4.8490 2.00000 140 -4.8288 2.00000 141 -4.5267 2.00000 142 -4.4794 2.00000 143 -4.3611 2.00000 144 -4.3045 2.00000 145 -4.2377 2.00000 146 -4.2135 2.00000 147 -3.9338 2.00000 148 -3.9124 2.00000 149 -3.7848 2.00000 150 -3.7344 2.00000 151 -3.7210 2.00000 152 -3.6835 2.00000 153 -3.4322 2.00000 154 -3.4166 2.00000 155 -2.4646 2.00000 156 -2.4040 2.00000 157 -2.1832 2.00000 158 -2.1323 2.00000 159 -1.8989 1.94228 160 -1.8969 1.93434 161 -1.1715 0.00000 162 -1.1179 0.00000 163 -0.1541 0.00000 164 0.0146 0.00000 165 0.7672 0.00000 166 0.9631 0.00000 167 1.2820 0.00000 168 1.5849 0.00000 169 1.7679 0.00000 170 1.8437 0.00000 171 1.9907 0.00000 172 2.0427 0.00000 173 2.5007 0.00000 174 2.5268 0.00000 175 2.5887 0.00000 176 2.7438 0.00000 177 2.8005 0.00000 178 2.8643 0.00000 179 3.0058 0.00000 180 3.0569 0.00000 181 3.2111 0.00000 182 3.2606 0.00000 183 3.3037 0.00000 184 3.3565 0.00000 185 3.3926 0.00000 186 3.4156 0.00000 187 3.5553 0.00000 188 3.6148 0.00000 189 3.6603 0.00000 190 3.7433 0.00000 191 3.8535 0.00000 192 3.8871 0.00000 193 4.0329 0.00000 194 4.1849 0.00000 195 4.2876 0.00000 196 4.3265 0.00000 197 4.3925 0.00000 198 4.4737 0.00000 199 4.5112 0.00000 200 4.5293 0.00000 201 4.7023 0.00000 202 4.8006 0.00000 203 4.8173 0.00000 204 4.9026 0.00000 205 4.9546 0.00000 206 5.0080 0.00000 207 5.0496 0.00000 208 5.0931 0.00000 209 5.2324 0.00000 210 5.2705 0.00000 211 5.3588 0.00000 212 5.3692 0.00000 213 5.4656 0.00000 214 5.4929 0.00000 215 5.5293 0.00000 216 5.5907 0.00000 217 5.6679 0.00000 218 5.6684 0.00000 219 5.7361 0.00000 220 5.7758 0.00000 221 5.7987 0.00000 222 5.8828 0.00000 223 5.9182 0.00000 224 5.9569 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.027 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.027 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289252 Edisp (eV): -5.21021 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78634.51632 78798.44305-85308.41211 -314.12430 562.47152 114.35615 Hartree 83445.34754 83697.75385-77737.37513 -122.68425 260.62320 88.85396 E(xc) -1469.84255 -1470.25096 -1472.63026 -1.06031 1.59917 0.18414 Local ************************158708.16355 388.83187 -747.47446 -203.80825 n-local -844.23937 -838.38397 -852.24210 -2.13335 2.17595 0.81510 augment 206.47807 211.18654 218.23527 3.04148 -5.01383 0.15677 Kinetic 6058.93826 6113.29086 6233.51621 47.51879 -73.95009 0.05170 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68870 -6.74866 -5.81256 0.03839 0.16458 -0.05176 ------------------------------------------------------------------------------------- Total 2.13657 -3.25456 -3.81849 -0.57169 0.59605 0.55782 in kB 1.84429 -2.80935 -3.29613 -0.49348 0.51451 0.48151 external pressure = -1.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.416E+01 -.769E+00 0.148E+03 -.328E+01 0.944E+00 -.149E+03 -.960E+00 -.202E+00 0.139E+01 0.127E-03 -.343E-03 -.599E-03 0.416E+01 -.769E+00 0.148E+03 -.328E+01 0.944E+00 -.149E+03 -.960E+00 -.202E+00 0.139E+01 0.656E-04 0.135E-04 -.560E-03 0.309E+01 -.148E+01 -.279E+03 -.336E+01 0.102E+01 0.278E+03 0.270E+00 0.483E+00 0.134E+01 0.702E-04 -.140E-03 -.416E-03 0.309E+01 -.148E+01 -.279E+03 -.336E+01 0.102E+01 0.278E+03 0.270E+00 0.483E+00 0.134E+01 0.698E-04 -.132E-03 -.413E-03 -.424E+01 -.124E+02 -.288E+03 0.338E+01 0.139E+02 0.282E+03 0.852E+00 -.155E+01 0.538E+01 0.276E-03 -.307E-03 -.141E-02 0.484E+01 0.737E+01 0.992E+03 -.640E+01 -.970E+01 -.998E+03 0.155E+01 0.233E+01 0.630E+01 -.636E-03 -.227E-02 -.371E-02 -.424E+01 -.124E+02 -.288E+03 0.338E+01 0.139E+02 0.282E+03 0.852E+00 -.155E+01 0.538E+01 0.288E-03 -.244E-03 -.135E-02 0.484E+01 0.737E+01 0.992E+03 -.640E+01 -.970E+01 -.998E+03 0.155E+01 0.233E+01 0.630E+01 -.505E-03 -.157E-02 -.511E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.808E+01 0.959E-03 -.150E-03 -.121E-02 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.296E+02 0.145E+02 -.180E-02 -.161E-02 -.241E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.808E+01 0.968E-03 -.166E-03 -.130E-02 0.209E+03 -.165E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.296E+02 0.145E+02 -.378E-02 0.524E-03 -.221E-02 -.334E+02 -.102E+03 -.824E+03 0.370E+02 0.116E+03 0.856E+03 -.363E+01 -.132E+02 -.319E+02 0.983E-03 0.197E-03 -.186E-02 -.172E+01 0.220E+03 0.127E+04 0.194E+01 -.258E+03 -.131E+04 -.224E+00 0.388E+02 0.372E+02 -.738E-03 -.941E-03 0.977E-03 -.334E+02 -.102E+03 -.824E+03 0.370E+02 0.116E+03 0.856E+03 -.363E+01 -.132E+02 -.319E+02 0.986E-03 0.232E-03 -.185E-02 -.172E+01 0.220E+03 0.127E+04 0.194E+01 -.258E+03 -.131E+04 -.224E+00 0.388E+02 0.372E+02 -.603E-03 0.190E-02 0.184E-02 0.549E+01 -.185E+03 0.857E+02 -.707E+01 0.221E+03 -.121E+03 0.159E+01 -.360E+02 0.351E+02 0.232E-02 0.134E-02 -.266E-02 0.581E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.586E+01 0.139E+02 -.298E+02 0.243E-03 -.444E-03 -.253E-02 0.549E+01 -.185E+03 0.857E+02 -.707E+01 0.221E+03 -.121E+03 0.159E+01 -.360E+02 0.351E+02 0.236E-02 0.153E-02 -.265E-02 0.581E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.586E+01 0.139E+02 -.298E+02 0.620E-03 0.911E-03 -.456E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.271E+02 0.474E+01 0.508E-03 0.152E-02 -.188E-02 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.181E+02 0.665E+01 0.177E-02 0.157E-02 -.204E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.328E+02 0.271E+02 0.474E+01 0.527E-03 0.153E-02 -.178E-02 -.246E+03 -.924E+02 0.103E+04 0.282E+03 0.110E+03 -.104E+04 -.355E+02 -.181E+02 0.665E+01 -.153E-03 0.351E-03 -.275E-02 -.210E+02 -.225E+02 0.231E+03 0.123E+02 0.237E+02 -.269E+03 0.868E+01 -.111E+01 0.387E+02 -.286E-02 0.187E-02 0.543E-04 0.233E+02 0.379E+02 0.579E+03 -.163E+02 -.479E+02 -.552E+03 -.698E+01 0.996E+01 -.267E+02 0.582E-04 -.183E-02 -.412E-02 -.210E+02 -.225E+02 0.231E+03 0.123E+02 0.237E+02 -.269E+03 0.868E+01 -.111E+01 0.387E+02 -.273E-02 0.223E-02 -.144E-03 0.233E+02 0.379E+02 0.579E+03 -.163E+02 -.479E+02 -.552E+03 -.698E+01 0.996E+01 -.267E+02 -.798E-03 -.299E-03 -.385E-02 -.327E+02 0.314E+02 0.627E+02 0.703E+02 -.456E+02 -.468E+02 -.376E+02 0.141E+02 -.159E+02 -.636E-02 0.168E-02 -.353E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.706E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 0.124E-02 -.182E-02 -.133E-02 -.327E+02 0.314E+02 0.627E+02 0.703E+02 -.456E+02 -.468E+02 -.376E+02 0.141E+02 -.159E+02 -.616E-02 0.129E-02 -.343E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.706E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 0.543E-03 -.402E-02 -.129E-02 0.483E+02 -.231E+02 0.192E+03 -.690E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 0.254E-02 -.109E-02 0.788E-03 -.512E+02 -.667E+01 0.501E+03 0.360E+02 -.870E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.548E-03 0.457E-03 -.175E-02 0.483E+02 -.231E+02 0.192E+03 -.690E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 0.271E-02 -.755E-03 0.181E-02 -.512E+02 -.667E+01 0.501E+03 0.360E+02 -.870E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.116E-02 0.572E-03 -.254E-02 0.730E+01 -.245E+01 -.748E+03 -.241E+02 0.358E+01 0.776E+03 0.168E+02 -.110E+01 -.272E+02 0.934E-03 0.170E-02 -.497E-02 0.962E+01 0.419E+01 -.108E+04 -.261E+02 0.165E+02 0.110E+04 0.164E+02 -.207E+02 -.271E+02 0.204E-02 0.255E-02 -.765E-03 0.730E+01 -.245E+01 -.748E+03 -.241E+02 0.358E+01 0.776E+03 0.168E+02 -.110E+01 -.272E+02 0.936E-03 0.173E-02 -.499E-02 0.962E+01 0.419E+01 -.108E+04 -.261E+02 0.165E+02 0.110E+04 0.164E+02 -.207E+02 -.271E+02 0.204E-02 0.256E-02 -.753E-03 0.758E+01 0.298E+01 -.810E+03 0.653E+01 -.102E+01 0.838E+03 -.141E+02 -.193E+01 -.280E+02 0.790E-03 0.292E-02 -.293E-02 -.300E+02 0.124E+02 -.105E+04 0.664E+02 -.348E+01 0.106E+04 -.363E+02 -.896E+01 -.579E+01 0.445E-02 0.143E-02 -.686E-03 0.758E+01 0.298E+01 -.810E+03 0.653E+01 -.102E+01 0.838E+03 -.141E+02 -.193E+01 -.280E+02 0.794E-03 0.290E-02 -.292E-02 -.300E+02 0.124E+02 -.105E+04 0.664E+02 -.348E+01 0.106E+04 -.363E+02 -.896E+01 -.579E+01 0.446E-02 0.143E-02 -.696E-03 -.110E+02 -.407E+02 -.109E+04 0.240E+02 0.497E+02 0.105E+04 -.130E+02 -.898E+01 0.382E+02 0.104E-02 -.506E-02 0.152E-02 0.591E+01 -.174E+01 -.432E+03 -.535E+01 0.107E+02 0.459E+03 -.528E+00 -.895E+01 -.271E+02 0.165E-02 -.488E-03 -.249E-02 -.110E+02 -.407E+02 -.109E+04 0.240E+02 0.497E+02 0.105E+04 -.130E+02 -.898E+01 0.382E+02 0.104E-02 -.506E-02 0.152E-02 0.591E+01 -.174E+01 -.432E+03 -.535E+01 0.107E+02 0.459E+03 -.528E+00 -.895E+01 -.271E+02 0.166E-02 -.532E-03 -.256E-02 0.123E+02 -.449E+02 -.287E+02 -.146E+02 0.504E+02 0.345E+02 0.232E+01 -.552E+01 -.570E+01 0.377E-04 0.512E-04 -.513E-04 0.298E+01 0.184E+02 0.173E+03 -.110E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 0.241E-03 -.304E-03 -.807E-03 0.123E+02 -.449E+02 -.287E+02 -.146E+02 0.504E+02 0.345E+02 0.232E+01 -.552E+01 -.570E+01 0.461E-04 0.761E-04 -.857E-04 0.298E+01 0.184E+02 0.173E+03 -.110E+01 -.215E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 -.506E-04 0.497E-04 -.645E-03 -.458E+02 0.330E+02 -.211E+01 0.514E+02 -.380E+02 0.551E+01 -.557E+01 0.499E+01 -.337E+01 0.138E-03 -.135E-03 0.667E-04 0.372E+02 -.208E+02 0.127E+03 -.421E+02 0.257E+02 -.129E+03 0.484E+01 -.485E+01 0.183E+01 -.437E-04 -.140E-03 -.507E-03 -.458E+02 0.330E+02 -.211E+01 0.514E+02 -.380E+02 0.551E+01 -.557E+01 0.499E+01 -.337E+01 0.160E-03 -.769E-04 0.497E-04 0.372E+02 -.208E+02 0.127E+03 -.421E+02 0.257E+02 -.129E+03 0.484E+01 -.485E+01 0.183E+01 -.164E-03 0.208E-03 -.652E-03 0.549E+02 0.430E+02 0.582E+02 -.608E+02 -.476E+02 -.617E+02 0.592E+01 0.461E+01 0.351E+01 -.304E-03 0.196E-03 -.175E-03 -.380E+02 -.220E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.641E+01 -.354E+01 -.669E+00 0.355E-03 0.135E-03 -.555E-03 0.549E+02 0.430E+02 0.582E+02 -.608E+02 -.476E+02 -.617E+02 0.592E+01 0.461E+01 0.351E+01 -.277E-03 0.112E-03 -.172E-03 -.380E+02 -.220E+02 0.117E+03 0.445E+02 0.255E+02 -.116E+03 -.641E+01 -.354E+01 -.669E+00 0.131E-03 -.198E-03 -.417E-03 0.319E+02 -.635E+02 0.655E+01 -.350E+02 0.711E+02 -.581E+01 0.303E+01 -.766E+01 -.737E+00 -.304E-03 0.116E-03 -.270E-03 -.124E+02 0.270E+02 0.192E+03 0.133E+02 -.330E+02 -.196E+03 -.917E+00 0.595E+01 0.445E+01 0.180E-03 -.165E-04 -.436E-03 0.319E+02 -.635E+02 0.655E+01 -.350E+02 0.711E+02 -.581E+01 0.303E+01 -.766E+01 -.737E+00 -.284E-03 0.747E-04 -.218E-03 -.124E+02 0.270E+02 0.192E+03 0.133E+02 -.330E+02 -.196E+03 -.917E+00 0.595E+01 0.445E+01 -.489E-05 -.562E-03 -.473E-03 -.671E+02 -.612E+01 0.615E+02 0.746E+02 0.584E+01 -.634E+02 -.761E+01 0.251E+00 0.188E+01 -.306E-03 -.422E-04 -.101E-03 -.246E+01 -.282E+01 0.158E+03 -.418E+00 0.334E+01 -.162E+03 0.287E+01 -.501E+00 0.459E+01 -.209E-03 0.145E-03 -.659E-03 -.671E+02 -.612E+01 0.615E+02 0.746E+02 0.584E+01 -.634E+02 -.761E+01 0.251E+00 0.188E+01 -.275E-03 0.258E-04 0.737E-04 -.246E+01 -.282E+01 0.158E+03 -.418E+00 0.334E+01 -.162E+03 0.287E+01 -.501E+00 0.459E+01 -.463E-03 0.159E-03 -.921E-03 0.302E+02 0.345E+02 0.840E+02 -.326E+02 -.390E+02 -.881E+02 0.243E+01 0.450E+01 0.409E+01 0.133E-03 -.372E-04 -.265E-03 -.610E+02 -.390E+02 0.107E+03 0.677E+02 0.433E+02 -.108E+03 -.677E+01 -.424E+01 0.119E+01 0.176E-03 0.196E-03 -.315E-03 0.302E+02 0.345E+02 0.840E+02 -.326E+02 -.390E+02 -.881E+02 0.243E+01 0.450E+01 0.409E+01 0.124E-03 -.221E-04 -.505E-05 -.610E+02 -.390E+02 0.107E+03 0.677E+02 0.433E+02 -.108E+03 -.677E+01 -.424E+01 0.119E+01 0.130E-03 0.132E-03 -.404E-03 0.500E+01 -.171E+02 -.449E+02 -.631E+01 0.210E+02 0.396E+02 0.132E+01 -.395E+01 0.533E+01 0.105E-03 0.557E-05 -.420E-03 0.156E+02 0.685E+02 -.158E+03 -.164E+02 -.762E+02 0.157E+03 0.803E+00 0.764E+01 0.158E+01 0.533E-04 0.169E-04 -.252E-03 0.500E+01 -.171E+02 -.449E+02 -.631E+01 0.210E+02 0.396E+02 0.132E+01 -.395E+01 0.533E+01 0.106E-03 0.106E-04 -.426E-03 0.156E+02 0.685E+02 -.158E+03 -.164E+02 -.762E+02 0.157E+03 0.803E+00 0.764E+01 0.158E+01 0.536E-04 0.167E-04 -.249E-03 -.490E+02 0.137E+02 -.984E+02 0.550E+02 -.175E+02 0.968E+02 -.603E+01 0.378E+01 0.161E+01 0.901E-04 0.983E-05 -.462E-03 -.489E+02 -.138E+02 -.137E+03 0.547E+02 0.158E+02 0.133E+03 -.576E+01 -.197E+01 0.391E+01 -.113E-03 -.120E-04 -.942E-04 -.490E+02 0.137E+02 -.984E+02 0.550E+02 -.175E+02 0.968E+02 -.603E+01 0.378E+01 0.161E+01 0.910E-04 0.158E-04 -.463E-03 -.489E+02 -.138E+02 -.137E+03 0.547E+02 0.158E+02 0.133E+03 -.576E+01 -.197E+01 0.391E+01 -.113E-03 -.989E-05 -.916E-04 0.422E+02 0.199E+02 -.110E+03 -.477E+02 -.239E+02 0.108E+03 0.554E+01 0.400E+01 0.164E+01 -.684E-04 0.577E-04 -.350E-03 0.706E+02 -.259E+02 -.216E+03 -.778E+02 0.285E+02 0.219E+03 0.716E+01 -.264E+01 -.341E+01 -.974E-04 0.791E-04 0.938E-04 0.422E+02 0.199E+02 -.110E+03 -.477E+02 -.239E+02 0.108E+03 0.554E+01 0.400E+01 0.164E+01 -.681E-04 0.522E-04 -.348E-03 0.706E+02 -.259E+02 -.216E+03 -.778E+02 0.285E+02 0.219E+03 0.716E+01 -.264E+01 -.341E+01 -.973E-04 0.783E-04 0.925E-04 -.345E+01 -.192E+02 -.540E+02 0.452E+01 0.234E+02 0.487E+02 -.111E+01 -.418E+01 0.532E+01 -.266E-04 -.221E-05 -.953E-04 0.611E+01 0.479E+02 -.130E+03 -.783E+01 -.537E+02 0.126E+03 0.168E+01 0.588E+01 0.390E+01 0.150E-03 -.464E-04 -.408E-03 -.345E+01 -.192E+02 -.540E+02 0.452E+01 0.234E+02 0.487E+02 -.111E+01 -.418E+01 0.532E+01 -.254E-04 -.699E-05 -.883E-04 0.611E+01 0.479E+02 -.130E+03 -.783E+01 -.537E+02 0.126E+03 0.168E+01 0.588E+01 0.390E+01 0.150E-03 -.463E-04 -.411E-03 0.650E+02 -.396E+02 -.223E+03 -.714E+02 0.434E+02 0.227E+03 0.641E+01 -.379E+01 -.387E+01 -.241E-03 -.568E-04 0.401E-03 0.387E+02 0.257E+01 -.405E+01 -.452E+02 -.324E+01 -.555E+00 0.654E+01 0.631E+00 0.458E+01 0.256E-04 -.139E-03 -.244E-03 0.650E+02 -.396E+02 -.223E+03 -.714E+02 0.434E+02 0.227E+03 0.641E+01 -.379E+01 -.387E+01 -.241E-03 -.574E-04 0.401E-03 0.387E+02 0.257E+01 -.405E+01 -.452E+02 -.324E+01 -.555E+00 0.654E+01 0.631E+00 0.458E+01 0.288E-04 -.148E-03 -.259E-03 -.414E+02 0.452E+02 -.239E+03 0.455E+02 -.502E+02 0.244E+03 -.411E+01 0.502E+01 -.529E+01 0.107E-03 -.111E-03 0.173E-03 -.322E+02 0.203E+02 -.117E+02 0.385E+02 -.227E+02 0.791E+01 -.626E+01 0.246E+01 0.379E+01 -.625E-04 0.164E-04 -.233E-03 -.414E+02 0.452E+02 -.239E+03 0.455E+02 -.502E+02 0.244E+03 -.411E+01 0.502E+01 -.529E+01 0.107E-03 -.111E-03 0.173E-03 -.322E+02 0.203E+02 -.117E+02 0.385E+02 -.227E+02 0.791E+01 -.626E+01 0.246E+01 0.379E+01 -.622E-04 0.239E-04 -.216E-03 ----------------------------------------------------------------------------------------------- 0.149E+02 0.479E+02 0.918E+02 -.455E-12 -.576E-12 0.523E-11 -.149E+02 -.479E+02 -.918E+02 0.123E-01 0.746E-02 -.942E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12019 -0.10651 15.11862 -0.055688 -0.025639 0.003553 3.48504 4.84379 15.11862 -0.055688 -0.025639 0.003553 6.88808 9.09900 21.19262 0.005118 0.006242 0.046186 3.28284 4.14871 21.19262 0.005118 0.006242 0.046186 3.13944 8.13463 18.86514 0.006233 0.011232 -0.005727 3.86122 1.64483 12.58635 -0.011021 -0.006780 -0.011818 6.74467 3.18434 18.86514 0.006233 0.011232 -0.005727 0.25599 6.59513 12.58635 -0.011021 -0.006780 -0.011818 0.78176 2.37762 18.70964 0.007287 -0.016356 -0.007848 6.41565 7.61515 12.38452 -0.009268 0.004298 0.023749 4.38699 7.32791 18.70964 0.007287 -0.016356 -0.007848 2.81041 2.66485 12.38452 -0.009268 0.004298 0.023749 3.20238 8.79485 20.26812 0.013376 0.002890 0.034253 3.86540 0.58449 11.60931 -0.002818 -0.014824 0.036646 6.80762 3.84455 20.26812 0.013376 0.002890 0.034253 0.26016 5.53479 11.60931 -0.002818 -0.014824 0.036646 3.03385 9.17043 17.86380 0.006953 0.006007 0.011119 3.62576 1.01910 14.01102 -0.007155 -0.002694 -0.008343 6.63908 4.22013 17.86380 0.006953 0.006007 0.011119 0.02053 5.96940 14.01102 -0.007155 -0.002694 -0.008343 1.97732 7.20235 18.88720 0.005015 -0.013336 0.014995 5.20535 2.33678 12.69237 -0.018551 0.010145 -0.001872 5.58255 2.25205 18.88720 0.005015 -0.013336 0.014995 1.60011 7.28707 12.69237 -0.018551 0.010145 -0.001872 1.29611 0.77981 16.38686 0.013099 0.002231 0.008235 5.37512 8.90935 14.32682 0.012815 -0.031227 -0.011379 4.90135 5.73010 16.38686 0.013099 0.002231 0.008235 1.76988 3.95906 14.32682 0.012815 -0.031227 -0.011379 2.09399 4.96911 16.85417 -0.003020 -0.010755 -0.013087 4.84727 4.76589 13.69493 0.027658 0.005932 -0.007518 5.69922 0.01881 16.85417 -0.003020 -0.010755 -0.013087 1.24204 9.71619 13.69493 0.027658 0.005932 -0.007518 0.55392 7.81983 15.82179 -0.005870 0.005119 -0.013759 6.62150 1.92948 14.73891 0.016885 -0.007830 0.011484 4.15915 2.86954 15.82179 -0.005870 0.005119 -0.013759 3.01627 6.87978 14.73891 0.016885 -0.007830 0.011484 1.16259 0.60510 20.58280 -0.010396 0.025536 -0.024255 1.28986 7.93108 21.93409 -0.000144 -0.000556 -0.034082 4.76782 5.55539 20.58280 -0.010396 0.025536 -0.024255 4.89510 2.98078 21.93409 -0.000144 -0.000556 -0.034082 1.68387 5.40464 20.77744 0.004870 0.023963 -0.008554 1.97123 2.72368 22.07682 0.048973 0.018589 -0.004058 5.28911 0.45434 20.77744 0.004870 0.023963 -0.008554 5.57646 7.67397 22.07682 0.048973 0.018589 -0.004058 3.41619 5.07754 23.13904 0.010945 -0.009789 -0.003139 3.20942 3.22362 19.43011 0.029199 0.002079 0.034614 7.02143 0.12725 23.13904 0.010945 -0.009789 -0.003139 6.81465 8.17392 19.43011 0.029199 0.002079 0.034614 1.03120 1.41757 17.07581 -0.024971 -0.006957 0.005648 5.69299 8.39105 13.49220 0.023972 0.024010 0.005927 4.63644 6.36786 17.07581 -0.024971 -0.006957 0.005648 2.08776 3.44075 13.49220 0.023972 0.024010 0.005927 1.95415 0.19342 16.81163 0.009037 -0.019166 0.008073 4.69478 9.60212 14.05528 0.031635 0.007518 -0.004626 5.55938 5.14371 16.81163 0.009037 -0.019166 0.008073 1.08954 4.65183 14.05528 0.031635 0.007518 -0.004626 1.37942 4.44328 16.44050 0.007833 0.025441 0.002582 5.72532 5.23351 13.78250 0.010902 0.019385 0.012873 4.98465 9.39357 16.44050 0.007833 0.025441 0.002582 2.12009 0.28321 13.78250 0.010902 0.019385 0.012873 1.71712 5.86888 16.93050 -0.019685 -0.007778 -0.034454 4.98468 3.96674 13.11389 -0.012160 -0.011962 0.002858 5.32236 0.91858 16.93050 -0.019685 -0.007778 -0.034454 1.37945 8.91703 13.11389 -0.012160 -0.011962 0.002858 1.51321 7.78511 15.58004 -0.041867 -0.004547 -0.018417 6.06780 2.04209 13.85335 -0.018862 0.004390 -0.019256 5.11845 2.83482 15.58004 -0.041867 -0.004547 -0.018417 2.46256 6.99239 13.85335 -0.018862 0.004390 -0.019256 0.19528 7.11695 15.16698 0.000151 -0.004941 0.025715 0.23278 2.44663 14.58514 0.007621 0.005210 -0.002826 3.80051 2.16665 15.16698 0.000151 -0.004941 0.025715 3.83801 7.39692 14.58514 0.007621 0.005210 -0.002826 0.97250 1.19681 19.77803 -0.006143 0.003557 0.007330 1.19608 6.96904 21.72245 -0.005138 0.004331 -0.026594 4.57773 6.14710 19.77803 -0.006143 0.003557 0.007330 4.80131 2.01874 21.72245 -0.005138 0.004331 -0.026594 1.98729 0.08496 20.35050 -0.011189 -0.028529 -0.014695 2.08612 8.19115 21.37959 0.016304 0.015198 0.007491 5.59253 5.03526 20.35050 -0.011189 -0.028529 -0.014695 5.69135 3.24086 21.37959 0.016304 0.015198 0.007491 0.88983 4.83408 20.52713 -0.019757 0.011634 0.014168 1.13155 3.02381 22.46387 0.021147 0.018434 -0.023892 4.49507 -0.11621 20.52713 -0.019757 0.011634 0.014168 4.73679 7.97411 22.46387 0.021147 0.018434 -0.023892 1.84081 6.02213 19.98692 -0.019725 -0.044716 -0.005323 1.71764 1.91611 21.53599 -0.019932 -0.000982 0.006146 5.44605 1.07183 19.98692 -0.019725 -0.044716 -0.005323 5.32287 6.86641 21.53599 -0.019932 -0.000982 0.006146 2.67589 5.49960 23.60823 -0.015030 0.000868 0.000557 2.40954 3.14069 18.86116 0.016258 -0.019000 0.003033 6.28112 0.54930 23.60823 -0.015030 0.000868 0.000557 6.01477 8.09099 18.86116 0.016258 -0.019000 0.003033 0.26800 -0.45072 23.77742 -0.014275 0.002080 -0.022236 0.40449 7.85619 18.93889 -0.000618 0.022044 0.000520 3.87324 4.49957 23.77742 -0.014275 0.002080 -0.022236 4.00972 2.90590 18.93889 -0.000618 0.022044 0.000520 ----------------------------------------------------------------------------------- total drift: -0.003079 -0.000824 0.001604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5699667798 eV energy without entropy= -504.5546215959 energy(sigma->0) = -504.56229419 d Force = 0.1531929E-02[ 0.108E-02, 0.198E-02] d Energy = 0.1558470E-02-0.265E-04 d Force =-0.5374177E+01[-0.537E+01,-0.538E+01] d Ewald =-0.5374176E+01-0.968E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001558 1 .order -0.001532 -0.001981 -0.001082 (g-gl).g = 0.776E-02 g.g = 0.964E-02 gl.gl = 0.154E-01 g(Force) = 0.964E-02 g(Stress)= 0.000E+00 ortho =-0.304E-03 gamma = 0.50490 trial = 0.20890 opt step = 0.46041 (harmonic = 0.46041) maximal distance =0.00361636 next E = -504.570592 (d E = -0.00218) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2704925E-03 (-0.4472852E-01) number of electron 319.9999977 magnetization augmentation part 24.2832344 magnetization free energy = -0.499359491699E+03 energy without entropy= -0.499344754984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1125896E-02 (-0.9996715E-03) number of electron 319.9999977 magnetization augmentation part 24.2730357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 0.7303 free energy = -0.499360617595E+03 energy without entropy= -0.499343183210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6916786E-03 (-0.8603586E-04) number of electron 319.9999977 magnetization augmentation part 24.2967017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 1.1776 0.2145 free energy = -0.499361309274E+03 energy without entropy= -0.499351072425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9920760E-03 (-0.3551936E-04) number of electron 319.9999977 magnetization augmentation part 24.2820269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 2.1579 0.9698 0.2142 free energy = -0.499360317198E+03 energy without entropy= -0.499345152348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1091612E-04 (-0.1979361E-04) number of electron 319.9999977 magnetization augmentation part 24.2812176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 2.1642 0.2147 0.9212 0.9212 free energy = -0.499360328114E+03 energy without entropy= -0.499344875653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2177163E-05 (-0.2181963E-05) number of electron 319.9999977 magnetization augmentation part 24.2812176 magnetization free energy = -0.499360325936E+03 energy without entropy= -0.499345024032E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5755 2 -41.5756 3 -44.5590 4 -44.5590 5 -99.8405 6 -96.0089 7 -99.8405 8 -96.0086 9 -79.6027 10 -75.6924 11 -79.6027 12 -75.6930 13 -79.8311 14 -75.3229 15 -79.8311 16 -75.3221 17 -79.1770 18 -76.1516 19 -79.1770 20 -76.1515 21 -79.5454 22 -75.9486 23 -79.5454 24 -75.9480 25 -78.3666 26 -77.0669 27 -78.3666 28 -77.0669 29 -78.6623 30 -76.5541 31 -78.6623 32 -76.5541 33 -77.4954 34 -77.3816 35 -77.4954 36 -77.3816 37 -80.5411 38 -80.6303 39 -80.5411 40 -80.6303 41 -80.4736 42 -80.7925 43 -80.4736 44 -80.7925 45 -81.7066 46 -79.8131 47 -81.7066 48 -79.8131 49 -42.2930 50 -39.5925 51 -42.2930 52 -39.5926 53 -42.0848 54 -40.1644 55 -42.0848 56 -40.1643 57 -42.3901 58 -39.8154 59 -42.3901 60 -39.8154 61 -42.4184 62 -39.7460 63 -42.4184 64 -39.7459 65 -41.1923 66 -39.6272 67 -41.1923 68 -39.6272 69 -40.2143 70 -41.1358 71 -40.2143 72 -41.1358 73 -43.3598 74 -44.1666 75 -43.3598 76 -44.1666 77 -43.7664 78 -43.8311 79 -43.7664 80 -43.8311 81 -43.5215 82 -44.8970 83 -43.5215 84 -44.8970 85 -43.4048 86 -43.7677 87 -43.4048 88 -43.7677 89 -45.5698 90 -43.2117 91 -45.5698 92 -43.2117 93 -45.4397 94 -43.0662 95 -45.4397 96 -43.0662 E-fermi : -1.8328 XC(G=0): -4.3234 alpha+bet : -3.1374 Fermi energy: -1.8327843623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2814 2.00000 2 -28.2647 2.00000 3 -26.3764 2.00000 4 -26.3692 2.00000 5 -25.5900 2.00000 6 -25.5372 2.00000 7 -25.3928 2.00000 8 -25.3534 2.00000 9 -25.1963 2.00000 10 -25.0173 2.00000 11 -24.9331 2.00000 12 -24.9083 2.00000 13 -24.4718 2.00000 14 -24.4650 2.00000 15 -24.4200 2.00000 16 -24.4001 2.00000 17 -24.1309 2.00000 18 -24.1163 2.00000 19 -24.1058 2.00000 20 -24.0864 2.00000 21 -23.9350 2.00000 22 -23.8211 2.00000 23 -23.4067 2.00000 24 -23.3935 2.00000 25 -23.1176 2.00000 26 -23.1021 2.00000 27 -22.1872 2.00000 28 -22.1806 2.00000 29 -21.8337 2.00000 30 -21.8334 2.00000 31 -21.5886 2.00000 32 -21.5048 2.00000 33 -21.2393 2.00000 34 -21.1505 2.00000 35 -20.3341 2.00000 36 -20.3106 2.00000 37 -20.2680 2.00000 38 -20.2314 2.00000 39 -20.1155 2.00000 40 -20.0234 2.00000 41 -14.6138 2.00000 42 -14.2709 2.00000 43 -14.2511 2.00000 44 -14.1818 2.00000 45 -13.6192 2.00000 46 -13.4640 2.00000 47 -13.2645 2.00000 48 -13.1899 2.00000 49 -13.1329 2.00000 50 -12.8416 2.00000 51 -12.7819 2.00000 52 -12.6495 2.00000 53 -12.5593 2.00000 54 -12.4994 2.00000 55 -11.8730 2.00000 56 -11.6970 2.00000 57 -11.5549 2.00000 58 -11.4480 2.00000 59 -11.3729 2.00000 60 -11.3319 2.00000 61 -11.2722 2.00000 62 -11.2128 2.00000 63 -11.1331 2.00000 64 -10.9699 2.00000 65 -10.8287 2.00000 66 -10.7670 2.00000 67 -10.6032 2.00000 68 -10.5831 2.00000 69 -10.4239 2.00000 70 -10.3227 2.00000 71 -10.1948 2.00000 72 -10.0763 2.00000 73 -10.0116 2.00000 74 -9.9616 2.00000 75 -9.9309 2.00000 76 -9.8967 2.00000 77 -9.8782 2.00000 78 -9.7605 2.00000 79 -9.6343 2.00000 80 -9.5827 2.00000 81 -9.5626 2.00000 82 -9.4964 2.00000 83 -9.4254 2.00000 84 -9.4002 2.00000 85 -9.1617 2.00000 86 -8.6712 2.00000 87 -8.6454 2.00000 88 -8.4896 2.00000 89 -8.4736 2.00000 90 -8.3657 2.00000 91 -8.3418 2.00000 92 -8.2853 2.00000 93 -8.2222 2.00000 94 -8.1826 2.00000 95 -8.1492 2.00000 96 -8.1247 2.00000 97 -8.0080 2.00000 98 -7.9784 2.00000 99 -7.8849 2.00000 100 -7.7996 2.00000 101 -7.7794 2.00000 102 -7.7667 2.00000 103 -7.7092 2.00000 104 -7.7072 2.00000 105 -7.6391 2.00000 106 -7.6330 2.00000 107 -7.6159 2.00000 108 -7.5568 2.00000 109 -7.5406 2.00000 110 -7.4959 2.00000 111 -7.4795 2.00000 112 -7.4571 2.00000 113 -7.4571 2.00000 114 -7.2411 2.00000 115 -7.0948 2.00000 116 -6.9447 2.00000 117 -6.7917 2.00000 118 -6.7698 2.00000 119 -6.7053 2.00000 120 -6.6974 2.00000 121 -6.6348 2.00000 122 -6.6052 2.00000 123 -6.5280 2.00000 124 -6.4234 2.00000 125 -6.2834 2.00000 126 -6.0883 2.00000 127 -6.0307 2.00000 128 -5.9680 2.00000 129 -5.8935 2.00000 130 -5.8925 2.00000 131 -5.8582 2.00000 132 -5.7773 2.00000 133 -5.4646 2.00000 134 -5.3933 2.00000 135 -5.2434 2.00000 136 -5.2253 2.00000 137 -5.0040 2.00000 138 -4.9568 2.00000 139 -4.8725 2.00000 140 -4.7205 2.00000 141 -4.5656 2.00000 142 -4.4415 2.00000 143 -4.3963 2.00000 144 -4.3140 2.00000 145 -4.2258 2.00000 146 -4.1690 2.00000 147 -3.9355 2.00000 148 -3.9042 2.00000 149 -3.7719 2.00000 150 -3.7714 2.00000 151 -3.6761 2.00000 152 -3.6734 2.00000 153 -3.4717 2.00000 154 -3.4074 2.00000 155 -2.4727 2.00000 156 -2.3918 2.00000 157 -2.2126 2.00000 158 -2.1242 2.00000 159 -1.9102 1.97155 160 -1.8785 1.80365 161 -1.8261 0.84975 162 -0.6188 0.00000 163 -0.0886 0.00000 164 -0.0383 0.00000 165 0.6511 0.00000 166 0.9937 0.00000 167 1.4342 0.00000 168 1.5507 0.00000 169 1.7090 0.00000 170 1.8171 0.00000 171 2.0453 0.00000 172 2.1422 0.00000 173 2.4031 0.00000 174 2.4690 0.00000 175 2.6672 0.00000 176 2.6680 0.00000 177 2.7871 0.00000 178 2.8635 0.00000 179 2.9989 0.00000 180 3.0697 0.00000 181 3.0806 0.00000 182 3.1803 0.00000 183 3.1896 0.00000 184 3.3470 0.00000 185 3.3553 0.00000 186 3.5015 0.00000 187 3.5176 0.00000 188 3.5985 0.00000 189 3.6266 0.00000 190 3.7910 0.00000 191 3.8066 0.00000 192 4.0046 0.00000 193 4.0297 0.00000 194 4.1496 0.00000 195 4.2002 0.00000 196 4.2281 0.00000 197 4.2719 0.00000 198 4.3739 0.00000 199 4.4862 0.00000 200 4.5378 0.00000 201 4.6276 0.00000 202 4.7226 0.00000 203 4.9295 0.00000 204 4.9318 0.00000 205 4.9793 0.00000 206 5.0276 0.00000 207 5.0926 0.00000 208 5.1970 0.00000 209 5.3251 0.00000 210 5.3484 0.00000 211 5.3827 0.00000 212 5.3868 0.00000 213 5.4839 0.00000 214 5.5721 0.00000 215 5.5887 0.00000 216 5.6204 0.00000 217 5.6742 0.00000 218 5.7062 0.00000 219 5.7848 0.00000 220 5.8262 0.00000 221 5.8505 0.00000 222 5.9244 0.00000 223 5.9411 0.00000 224 5.9751 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2751 2.00000 2 -28.2667 2.00000 3 -26.3745 2.00000 4 -26.3708 2.00000 5 -25.5779 2.00000 6 -25.5516 2.00000 7 -25.3846 2.00000 8 -25.3651 2.00000 9 -25.1548 2.00000 10 -25.0619 2.00000 11 -24.9392 2.00000 12 -24.9265 2.00000 13 -24.5223 2.00000 14 -24.5144 2.00000 15 -24.4143 2.00000 16 -24.4043 2.00000 17 -24.1677 2.00000 18 -24.1625 2.00000 19 -24.0123 2.00000 20 -23.9870 2.00000 21 -23.8921 2.00000 22 -23.8213 2.00000 23 -23.4070 2.00000 24 -23.4003 2.00000 25 -23.1123 2.00000 26 -23.1043 2.00000 27 -22.1833 2.00000 28 -22.1796 2.00000 29 -21.8588 2.00000 30 -21.8568 2.00000 31 -21.5478 2.00000 32 -21.5046 2.00000 33 -21.2133 2.00000 34 -21.1719 2.00000 35 -20.3167 2.00000 36 -20.3068 2.00000 37 -20.2803 2.00000 38 -20.2595 2.00000 39 -20.0840 2.00000 40 -20.0389 2.00000 41 -14.5928 2.00000 42 -14.4103 2.00000 43 -14.2630 2.00000 44 -14.2553 2.00000 45 -13.6140 2.00000 46 -13.5237 2.00000 47 -13.2594 2.00000 48 -13.2043 2.00000 49 -12.9817 2.00000 50 -12.9671 2.00000 51 -12.8566 2.00000 52 -12.7499 2.00000 53 -12.5339 2.00000 54 -12.3655 2.00000 55 -11.8260 2.00000 56 -11.7804 2.00000 57 -11.4773 2.00000 58 -11.4471 2.00000 59 -11.2649 2.00000 60 -11.2425 2.00000 61 -11.1655 2.00000 62 -11.1474 2.00000 63 -11.0449 2.00000 64 -10.9381 2.00000 65 -10.8155 2.00000 66 -10.7092 2.00000 67 -10.6636 2.00000 68 -10.5904 2.00000 69 -10.4585 2.00000 70 -10.3994 2.00000 71 -10.1370 2.00000 72 -10.0404 2.00000 73 -9.9884 2.00000 74 -9.9628 2.00000 75 -9.9464 2.00000 76 -9.8918 2.00000 77 -9.7919 2.00000 78 -9.7686 2.00000 79 -9.7154 2.00000 80 -9.6600 2.00000 81 -9.5291 2.00000 82 -9.4575 2.00000 83 -9.4376 2.00000 84 -9.3621 2.00000 85 -9.1242 2.00000 86 -8.8335 2.00000 87 -8.6084 2.00000 88 -8.5021 2.00000 89 -8.4758 2.00000 90 -8.3890 2.00000 91 -8.3492 2.00000 92 -8.3134 2.00000 93 -8.2101 2.00000 94 -8.1852 2.00000 95 -8.0916 2.00000 96 -8.0705 2.00000 97 -7.9679 2.00000 98 -7.9521 2.00000 99 -7.9245 2.00000 100 -7.8978 2.00000 101 -7.8350 2.00000 102 -7.8298 2.00000 103 -7.7617 2.00000 104 -7.7263 2.00000 105 -7.6970 2.00000 106 -7.6006 2.00000 107 -7.5973 2.00000 108 -7.5594 2.00000 109 -7.5233 2.00000 110 -7.5212 2.00000 111 -7.4611 2.00000 112 -7.4418 2.00000 113 -7.4135 2.00000 114 -7.3560 2.00000 115 -7.0119 2.00000 116 -6.9784 2.00000 117 -6.7918 2.00000 118 -6.7730 2.00000 119 -6.6850 2.00000 120 -6.6611 2.00000 121 -6.6570 2.00000 122 -6.6243 2.00000 123 -6.4059 2.00000 124 -6.3935 2.00000 125 -6.2423 2.00000 126 -6.1299 2.00000 127 -6.0919 2.00000 128 -6.0754 2.00000 129 -5.9017 2.00000 130 -5.8956 2.00000 131 -5.8724 2.00000 132 -5.8710 2.00000 133 -5.4959 2.00000 134 -5.4418 2.00000 135 -5.2287 2.00000 136 -5.2067 2.00000 137 -4.9971 2.00000 138 -4.9792 2.00000 139 -4.8644 2.00000 140 -4.7920 2.00000 141 -4.5255 2.00000 142 -4.4755 2.00000 143 -4.3393 2.00000 144 -4.2993 2.00000 145 -4.2349 2.00000 146 -4.2265 2.00000 147 -3.9250 2.00000 148 -3.9227 2.00000 149 -3.7628 2.00000 150 -3.7519 2.00000 151 -3.6930 2.00000 152 -3.6889 2.00000 153 -3.4456 2.00000 154 -3.4122 2.00000 155 -2.4442 2.00000 156 -2.4047 2.00000 157 -2.1869 2.00000 158 -2.1437 2.00000 159 -1.9085 1.96773 160 -1.8926 1.90925 161 -1.4813 0.00000 162 -0.7216 0.00000 163 -0.0659 0.00000 164 0.2383 0.00000 165 0.4119 0.00000 166 0.8574 0.00000 167 1.1076 0.00000 168 1.4789 0.00000 169 1.5690 0.00000 170 1.8686 0.00000 171 2.1346 0.00000 172 2.3103 0.00000 173 2.3971 0.00000 174 2.5365 0.00000 175 2.6435 0.00000 176 2.7278 0.00000 177 2.8485 0.00000 178 2.8716 0.00000 179 3.0957 0.00000 180 3.1422 0.00000 181 3.2347 0.00000 182 3.2709 0.00000 183 3.3258 0.00000 184 3.3631 0.00000 185 3.3823 0.00000 186 3.4059 0.00000 187 3.5340 0.00000 188 3.6651 0.00000 189 3.7837 0.00000 190 3.8212 0.00000 191 3.8282 0.00000 192 3.9256 0.00000 193 4.0371 0.00000 194 4.1125 0.00000 195 4.1559 0.00000 196 4.3347 0.00000 197 4.4640 0.00000 198 4.4821 0.00000 199 4.5189 0.00000 200 4.5809 0.00000 201 4.6519 0.00000 202 4.7113 0.00000 203 4.7866 0.00000 204 4.8286 0.00000 205 4.8351 0.00000 206 4.9946 0.00000 207 5.0523 0.00000 208 5.1537 0.00000 209 5.1733 0.00000 210 5.2494 0.00000 211 5.3838 0.00000 212 5.4208 0.00000 213 5.4648 0.00000 214 5.4933 0.00000 215 5.5551 0.00000 216 5.5981 0.00000 217 5.6596 0.00000 218 5.7704 0.00000 219 5.7884 0.00000 220 5.8006 0.00000 221 5.8953 0.00000 222 5.9123 0.00000 223 5.9708 0.00000 224 6.0745 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -26.3728 2.00000 4 -26.3728 2.00000 5 -25.5604 2.00000 6 -25.5604 2.00000 7 -25.3966 2.00000 8 -25.3966 2.00000 9 -25.0691 2.00000 10 -25.0691 2.00000 11 -24.9406 2.00000 12 -24.9406 2.00000 13 -24.4690 2.00000 14 -24.4690 2.00000 15 -24.4103 2.00000 16 -24.4099 2.00000 17 -24.1281 2.00000 18 -24.1281 2.00000 19 -24.0955 2.00000 20 -24.0955 2.00000 21 -23.8702 2.00000 22 -23.8702 2.00000 23 -23.4004 2.00000 24 -23.4004 2.00000 25 -23.1106 2.00000 26 -23.1106 2.00000 27 -22.1842 2.00000 28 -22.1842 2.00000 29 -21.8342 2.00000 30 -21.8342 2.00000 31 -21.5453 2.00000 32 -21.5452 2.00000 33 -21.1984 2.00000 34 -21.1983 2.00000 35 -20.3198 2.00000 36 -20.3193 2.00000 37 -20.2501 2.00000 38 -20.2497 2.00000 39 -20.0691 2.00000 40 -20.0690 2.00000 41 -14.4545 2.00000 42 -14.4545 2.00000 43 -14.2594 2.00000 44 -14.2594 2.00000 45 -13.3850 2.00000 46 -13.3850 2.00000 47 -13.2849 2.00000 48 -13.2849 2.00000 49 -12.9968 2.00000 50 -12.9968 2.00000 51 -12.7493 2.00000 52 -12.7493 2.00000 53 -12.5982 2.00000 54 -12.5982 2.00000 55 -11.6677 2.00000 56 -11.6677 2.00000 57 -11.5273 2.00000 58 -11.5273 2.00000 59 -11.3487 2.00000 60 -11.3487 2.00000 61 -11.2261 2.00000 62 -11.2261 2.00000 63 -11.0667 2.00000 64 -11.0666 2.00000 65 -10.7662 2.00000 66 -10.7660 2.00000 67 -10.6136 2.00000 68 -10.6136 2.00000 69 -10.5283 2.00000 70 -10.5283 2.00000 71 -10.0932 2.00000 72 -10.0932 2.00000 73 -9.9931 2.00000 74 -9.9931 2.00000 75 -9.8694 2.00000 76 -9.8694 2.00000 77 -9.6779 2.00000 78 -9.6779 2.00000 79 -9.6349 2.00000 80 -9.6349 2.00000 81 -9.5693 2.00000 82 -9.5693 2.00000 83 -9.4647 2.00000 84 -9.4646 2.00000 85 -8.9741 2.00000 86 -8.9741 2.00000 87 -8.5180 2.00000 88 -8.5180 2.00000 89 -8.4046 2.00000 90 -8.4046 2.00000 91 -8.2999 2.00000 92 -8.2999 2.00000 93 -8.2461 2.00000 94 -8.2461 2.00000 95 -8.0945 2.00000 96 -8.0945 2.00000 97 -7.9869 2.00000 98 -7.9869 2.00000 99 -7.8535 2.00000 100 -7.8535 2.00000 101 -7.7891 2.00000 102 -7.7891 2.00000 103 -7.6582 2.00000 104 -7.6582 2.00000 105 -7.6029 2.00000 106 -7.6029 2.00000 107 -7.5589 2.00000 108 -7.5588 2.00000 109 -7.5431 2.00000 110 -7.5431 2.00000 111 -7.5084 2.00000 112 -7.5084 2.00000 113 -7.3613 2.00000 114 -7.3613 2.00000 115 -7.0729 2.00000 116 -7.0728 2.00000 117 -6.8392 2.00000 118 -6.8392 2.00000 119 -6.6632 2.00000 120 -6.6632 2.00000 121 -6.6239 2.00000 122 -6.6238 2.00000 123 -6.4438 2.00000 124 -6.4437 2.00000 125 -6.1349 2.00000 126 -6.1348 2.00000 127 -6.0304 2.00000 128 -6.0304 2.00000 129 -5.8983 2.00000 130 -5.8983 2.00000 131 -5.8185 2.00000 132 -5.8185 2.00000 133 -5.4133 2.00000 134 -5.4133 2.00000 135 -5.2432 2.00000 136 -5.2432 2.00000 137 -4.9798 2.00000 138 -4.9798 2.00000 139 -4.7805 2.00000 140 -4.7805 2.00000 141 -4.4971 2.00000 142 -4.4971 2.00000 143 -4.3491 2.00000 144 -4.3491 2.00000 145 -4.2339 2.00000 146 -4.2338 2.00000 147 -3.9205 2.00000 148 -3.9202 2.00000 149 -3.7447 2.00000 150 -3.7444 2.00000 151 -3.7060 2.00000 152 -3.7058 2.00000 153 -3.4341 2.00000 154 -3.4341 2.00000 155 -2.4272 2.00000 156 -2.4269 2.00000 157 -2.1682 2.00000 158 -2.1678 2.00000 159 -1.8978 1.93417 160 -1.8973 1.93208 161 -1.4281 0.00000 162 -1.4281 0.00000 163 0.3114 0.00000 164 0.3114 0.00000 165 1.0401 0.00000 166 1.0401 0.00000 167 1.1353 0.00000 168 1.1353 0.00000 169 1.6259 0.00000 170 1.6259 0.00000 171 1.9387 0.00000 172 1.9387 0.00000 173 2.4172 0.00000 174 2.4172 0.00000 175 2.7707 0.00000 176 2.7707 0.00000 177 2.9167 0.00000 178 2.9167 0.00000 179 3.1358 0.00000 180 3.1358 0.00000 181 3.1850 0.00000 182 3.1850 0.00000 183 3.2768 0.00000 184 3.2768 0.00000 185 3.4075 0.00000 186 3.4075 0.00000 187 3.6095 0.00000 188 3.6095 0.00000 189 3.7270 0.00000 190 3.7271 0.00000 191 3.9500 0.00000 192 3.9500 0.00000 193 4.2332 0.00000 194 4.2332 0.00000 195 4.2656 0.00000 196 4.2657 0.00000 197 4.3698 0.00000 198 4.3698 0.00000 199 4.4374 0.00000 200 4.4374 0.00000 201 4.7005 0.00000 202 4.7006 0.00000 203 4.7915 0.00000 204 4.7916 0.00000 205 4.9344 0.00000 206 4.9344 0.00000 207 5.0177 0.00000 208 5.0178 0.00000 209 5.0957 0.00000 210 5.0958 0.00000 211 5.2892 0.00000 212 5.2893 0.00000 213 5.4385 0.00000 214 5.4386 0.00000 215 5.6135 0.00000 216 5.6136 0.00000 217 5.6845 0.00000 218 5.6845 0.00000 219 5.7005 0.00000 220 5.7005 0.00000 221 5.8338 0.00000 222 5.8338 0.00000 223 5.9074 0.00000 224 5.9075 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2718 2.00000 2 -28.2699 2.00000 3 -26.3729 2.00000 4 -26.3724 2.00000 5 -25.5719 2.00000 6 -25.5414 2.00000 7 -25.4058 2.00000 8 -25.4003 2.00000 9 -25.0638 2.00000 10 -25.0624 2.00000 11 -24.9736 2.00000 12 -24.9353 2.00000 13 -24.5287 2.00000 14 -24.5213 2.00000 15 -24.4097 2.00000 16 -24.4090 2.00000 17 -24.1690 2.00000 18 -24.1622 2.00000 19 -24.0196 2.00000 20 -23.9716 2.00000 21 -23.8863 2.00000 22 -23.8284 2.00000 23 -23.4039 2.00000 24 -23.4032 2.00000 25 -23.1155 2.00000 26 -23.1014 2.00000 27 -22.1823 2.00000 28 -22.1808 2.00000 29 -21.8651 2.00000 30 -21.8542 2.00000 31 -21.5395 2.00000 32 -21.5023 2.00000 33 -21.2241 2.00000 34 -21.1677 2.00000 35 -20.3175 2.00000 36 -20.3078 2.00000 37 -20.2785 2.00000 38 -20.2612 2.00000 39 -20.0814 2.00000 40 -20.0398 2.00000 41 -14.5506 2.00000 42 -14.4866 2.00000 43 -14.2656 2.00000 44 -14.2537 2.00000 45 -13.5481 2.00000 46 -13.3689 2.00000 47 -13.2784 2.00000 48 -13.2730 2.00000 49 -13.0612 2.00000 50 -13.0167 2.00000 51 -12.8400 2.00000 52 -12.7718 2.00000 53 -12.5555 2.00000 54 -12.4127 2.00000 55 -11.6965 2.00000 56 -11.6309 2.00000 57 -11.5139 2.00000 58 -11.5106 2.00000 59 -11.3545 2.00000 60 -11.2165 2.00000 61 -11.1958 2.00000 62 -11.1235 2.00000 63 -10.9833 2.00000 64 -10.9792 2.00000 65 -10.8108 2.00000 66 -10.7205 2.00000 67 -10.7055 2.00000 68 -10.5896 2.00000 69 -10.4752 2.00000 70 -10.4399 2.00000 71 -10.0680 2.00000 72 -10.0228 2.00000 73 -9.9803 2.00000 74 -9.9580 2.00000 75 -9.9303 2.00000 76 -9.9017 2.00000 77 -9.7951 2.00000 78 -9.7096 2.00000 79 -9.7087 2.00000 80 -9.5920 2.00000 81 -9.5853 2.00000 82 -9.5053 2.00000 83 -9.4465 2.00000 84 -9.3725 2.00000 85 -9.0427 2.00000 86 -9.0356 2.00000 87 -8.6098 2.00000 88 -8.5075 2.00000 89 -8.4207 2.00000 90 -8.4069 2.00000 91 -8.3911 2.00000 92 -8.3106 2.00000 93 -8.1763 2.00000 94 -8.1498 2.00000 95 -8.1368 2.00000 96 -8.0531 2.00000 97 -8.0025 2.00000 98 -7.9726 2.00000 99 -7.9276 2.00000 100 -7.8885 2.00000 101 -7.8097 2.00000 102 -7.7619 2.00000 103 -7.7092 2.00000 104 -7.6733 2.00000 105 -7.6266 2.00000 106 -7.6254 2.00000 107 -7.5688 2.00000 108 -7.5684 2.00000 109 -7.5227 2.00000 110 -7.5125 2.00000 111 -7.4698 2.00000 112 -7.4476 2.00000 113 -7.4124 2.00000 114 -7.3651 2.00000 115 -7.1227 2.00000 116 -7.0545 2.00000 117 -6.8742 2.00000 118 -6.7832 2.00000 119 -6.6678 2.00000 120 -6.6418 2.00000 121 -6.6338 2.00000 122 -6.5683 2.00000 123 -6.4611 2.00000 124 -6.2944 2.00000 125 -6.2114 2.00000 126 -6.1646 2.00000 127 -6.1313 2.00000 128 -6.0835 2.00000 129 -5.9168 2.00000 130 -5.8959 2.00000 131 -5.8662 2.00000 132 -5.8642 2.00000 133 -5.5218 2.00000 134 -5.3982 2.00000 135 -5.2102 2.00000 136 -5.2066 2.00000 137 -4.9865 2.00000 138 -4.9773 2.00000 139 -4.8470 2.00000 140 -4.8247 2.00000 141 -4.5231 2.00000 142 -4.4749 2.00000 143 -4.3586 2.00000 144 -4.3013 2.00000 145 -4.2354 2.00000 146 -4.2106 2.00000 147 -3.9325 2.00000 148 -3.9109 2.00000 149 -3.7848 2.00000 150 -3.7334 2.00000 151 -3.7201 2.00000 152 -3.6822 2.00000 153 -3.4312 2.00000 154 -3.4152 2.00000 155 -2.4601 2.00000 156 -2.4002 2.00000 157 -2.1873 2.00000 158 -2.1347 2.00000 159 -1.8999 1.94226 160 -1.8981 1.93517 161 -1.1726 0.00000 162 -1.1185 0.00000 163 -0.1552 0.00000 164 0.0143 0.00000 165 0.7650 0.00000 166 0.9626 0.00000 167 1.2813 0.00000 168 1.5829 0.00000 169 1.7681 0.00000 170 1.8453 0.00000 171 1.9904 0.00000 172 2.0431 0.00000 173 2.5015 0.00000 174 2.5269 0.00000 175 2.5907 0.00000 176 2.7441 0.00000 177 2.8016 0.00000 178 2.8632 0.00000 179 3.0074 0.00000 180 3.0570 0.00000 181 3.2132 0.00000 182 3.2605 0.00000 183 3.3023 0.00000 184 3.3573 0.00000 185 3.3946 0.00000 186 3.4183 0.00000 187 3.5570 0.00000 188 3.6143 0.00000 189 3.6646 0.00000 190 3.7463 0.00000 191 3.8558 0.00000 192 3.8896 0.00000 193 4.0374 0.00000 194 4.1883 0.00000 195 4.2963 0.00000 196 4.3271 0.00000 197 4.3949 0.00000 198 4.4747 0.00000 199 4.5118 0.00000 200 4.5304 0.00000 201 4.7086 0.00000 202 4.7997 0.00000 203 4.8194 0.00000 204 4.9029 0.00000 205 4.9548 0.00000 206 5.0080 0.00000 207 5.0501 0.00000 208 5.0961 0.00000 209 5.2338 0.00000 210 5.2748 0.00000 211 5.3558 0.00000 212 5.3686 0.00000 213 5.4689 0.00000 214 5.4912 0.00000 215 5.5319 0.00000 216 5.5918 0.00000 217 5.6626 0.00000 218 5.6653 0.00000 219 5.7363 0.00000 220 5.7770 0.00000 221 5.7988 0.00000 222 5.8798 0.00000 223 5.9186 0.00000 224 5.9576 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.027 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.027 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.011 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.011 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.21027 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78639.91670 78806.26154-85315.16458 -313.61420 562.29202 114.47680 Hartree 83452.36892 83704.98232-77744.72802 -122.57141 260.53421 89.03177 E(xc) -1469.84330 -1470.24262 -1472.62848 -1.06014 1.59857 0.18572 Local ************************158722.26289 388.34153 -747.39030 -204.12559 n-local -844.28672 -838.33855 -852.23069 -2.12995 2.22855 0.80928 augment 206.49083 211.16474 218.24213 3.03630 -4.99721 0.15455 Kinetic 6059.21477 6112.92048 6233.57694 47.44222 -73.79932 0.03356 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68689 -6.74937 -5.81430 0.03740 0.16503 -0.05282 ------------------------------------------------------------------------------------- Total 2.04884 -3.26974 -3.74547 -0.51825 0.63154 0.51326 in kB 1.76856 -2.82245 -3.23310 -0.44735 0.54514 0.44305 external pressure = -1.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.414E+01 -.735E+00 0.148E+03 -.325E+01 0.917E+00 -.149E+03 -.955E+00 -.201E+00 0.138E+01 0.303E-03 -.126E-02 -.140E-02 0.414E+01 -.737E+00 0.148E+03 -.325E+01 0.917E+00 -.149E+03 -.955E+00 -.201E+00 0.138E+01 -.464E-04 0.742E-03 -.122E-02 0.305E+01 -.156E+01 -.279E+03 -.332E+01 0.109E+01 0.278E+03 0.277E+00 0.495E+00 0.134E+01 0.402E-04 -.263E-03 -.901E-03 0.305E+01 -.156E+01 -.279E+03 -.332E+01 0.109E+01 0.278E+03 0.277E+00 0.495E+00 0.134E+01 0.375E-04 -.222E-03 -.884E-03 -.409E+01 -.124E+02 -.288E+03 0.323E+01 0.140E+02 0.282E+03 0.852E+00 -.153E+01 0.539E+01 0.516E-03 -.460E-03 -.362E-02 0.472E+01 0.678E+01 0.992E+03 -.629E+01 -.914E+01 -.998E+03 0.155E+01 0.245E+01 0.636E+01 -.906E-03 -.269E-02 -.164E-02 -.409E+01 -.124E+02 -.288E+03 0.323E+01 0.140E+02 0.282E+03 0.852E+00 -.153E+01 0.539E+01 0.580E-03 -.132E-03 -.322E-02 0.472E+01 0.678E+01 0.992E+03 -.629E+01 -.914E+01 -.998E+03 0.155E+01 0.245E+01 0.636E+01 -.397E-03 -.204E-02 -.143E-01 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.804E+01 0.148E-02 -.294E-03 -.269E-02 0.208E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.315E+02 -.296E+02 0.145E+02 0.817E-03 -.730E-02 -.488E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.804E+01 0.151E-02 -.365E-03 -.321E-02 0.208E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.315E+02 -.296E+02 0.145E+02 -.686E-02 0.486E-02 -.395E-02 -.333E+02 -.102E+03 -.824E+03 0.370E+02 0.115E+03 0.856E+03 -.363E+01 -.131E+02 -.318E+02 0.133E-02 0.275E-03 -.381E-02 -.171E+01 0.220E+03 0.127E+04 0.193E+01 -.259E+03 -.131E+04 -.214E+00 0.389E+02 0.373E+02 -.798E-03 -.531E-02 -.164E-02 -.333E+02 -.102E+03 -.824E+03 0.370E+02 0.115E+03 0.856E+03 -.363E+01 -.131E+02 -.318E+02 0.134E-02 0.472E-03 -.372E-02 -.171E+01 0.220E+03 0.127E+04 0.193E+01 -.259E+03 -.131E+04 -.214E+00 0.389E+02 0.373E+02 -.782E-03 0.780E-02 0.373E-02 0.550E+01 -.185E+03 0.856E+02 -.703E+01 0.221E+03 -.121E+03 0.153E+01 -.360E+02 0.351E+02 0.332E-02 0.171E-02 -.529E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.584E+01 0.139E+02 -.298E+02 -.396E-03 -.348E-02 -.110E-03 0.550E+01 -.185E+03 0.856E+02 -.703E+01 0.221E+03 -.121E+03 0.153E+01 -.360E+02 0.351E+02 0.348E-02 0.272E-02 -.512E-02 0.580E+02 0.111E+03 0.501E+03 -.639E+02 -.125E+03 -.471E+03 0.584E+01 0.139E+02 -.298E+02 0.187E-02 0.444E-02 -.140E-01 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.329E+02 0.271E+02 0.472E+01 0.653E-03 0.196E-02 -.414E-02 -.246E+03 -.925E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.666E+01 0.503E-02 0.433E-02 -.306E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.329E+02 0.271E+02 0.472E+01 0.736E-03 0.198E-02 -.357E-02 -.246E+03 -.925E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.666E+01 -.397E-02 -.305E-02 -.618E-02 -.211E+02 -.224E+02 0.231E+03 0.125E+02 0.235E+02 -.269E+03 0.863E+01 -.113E+01 0.388E+02 -.399E-02 0.181E-02 -.809E-03 0.231E+02 0.380E+02 0.579E+03 -.161E+02 -.480E+02 -.552E+03 -.701E+01 0.998E+01 -.267E+02 0.183E-02 -.609E-02 -.789E-02 -.211E+02 -.224E+02 0.231E+03 0.125E+02 0.235E+02 -.269E+03 0.863E+01 -.113E+01 0.388E+02 -.347E-02 0.390E-02 -.193E-02 0.231E+02 0.379E+02 0.579E+03 -.161E+02 -.480E+02 -.552E+03 -.701E+01 0.998E+01 -.267E+02 -.292E-02 0.343E-02 -.607E-02 -.330E+02 0.313E+02 0.626E+02 0.706E+02 -.454E+02 -.465E+02 -.376E+02 0.140E+02 -.160E+02 -.913E-02 0.321E-02 -.637E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.706E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 0.334E-02 0.268E-02 -.373E-02 -.330E+02 0.313E+02 0.626E+02 0.706E+02 -.454E+02 -.465E+02 -.376E+02 0.140E+02 -.160E+02 -.862E-02 0.120E-02 -.590E-02 0.518E+02 -.593E+02 0.783E+03 -.780E+02 0.706E+02 -.776E+03 0.262E+02 -.112E+02 -.709E+01 -.737E-03 -.108E-01 -.304E-02 0.485E+02 -.232E+02 0.192E+03 -.693E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 0.356E-02 -.224E-02 -.233E-02 -.512E+02 -.663E+01 0.501E+03 0.360E+02 -.873E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 0.449E-03 0.350E-03 -.172E-02 0.485E+02 -.232E+02 0.192E+03 -.693E+02 0.388E+02 -.165E+03 0.207E+02 -.157E+02 -.276E+02 0.357E-02 -.565E-03 0.279E-02 -.512E+02 -.663E+01 0.501E+03 0.360E+02 -.873E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 -.299E-02 0.132E-02 -.745E-02 0.735E+01 -.223E+01 -.748E+03 -.241E+02 0.328E+01 0.776E+03 0.168E+02 -.103E+01 -.272E+02 0.160E-02 0.230E-02 -.835E-02 0.958E+01 0.416E+01 -.108E+04 -.261E+02 0.165E+02 0.110E+04 0.165E+02 -.207E+02 -.271E+02 0.266E-02 0.348E-02 -.195E-02 0.735E+01 -.223E+01 -.748E+03 -.241E+02 0.328E+01 0.776E+03 0.168E+02 -.103E+01 -.272E+02 0.162E-02 0.246E-02 -.844E-02 0.958E+01 0.416E+01 -.108E+04 -.261E+02 0.165E+02 0.110E+04 0.165E+02 -.207E+02 -.271E+02 0.267E-02 0.352E-02 -.188E-02 0.750E+01 0.310E+01 -.810E+03 0.657E+01 -.121E+01 0.838E+03 -.141E+02 -.188E+01 -.280E+02 0.944E-03 0.385E-02 -.521E-02 -.298E+02 0.127E+02 -.105E+04 0.662E+02 -.384E+01 0.106E+04 -.363E+02 -.889E+01 -.583E+01 0.612E-02 0.183E-02 -.168E-02 0.750E+01 0.310E+01 -.810E+03 0.657E+01 -.121E+01 0.838E+03 -.141E+02 -.188E+01 -.280E+02 0.958E-03 0.370E-02 -.513E-02 -.298E+02 0.127E+02 -.105E+04 0.662E+02 -.384E+01 0.106E+04 -.363E+02 -.889E+01 -.583E+01 0.613E-02 0.181E-02 -.175E-02 -.110E+02 -.407E+02 -.109E+04 0.240E+02 0.496E+02 0.105E+04 -.130E+02 -.884E+01 0.383E+02 0.162E-02 -.707E-02 0.178E-02 0.591E+01 -.184E+01 -.432E+03 -.532E+01 0.107E+02 0.459E+03 -.543E+00 -.891E+01 -.270E+02 0.214E-02 -.624E-03 -.462E-02 -.110E+02 -.407E+02 -.109E+04 0.240E+02 0.496E+02 0.105E+04 -.130E+02 -.884E+01 0.383E+02 0.162E-02 -.711E-02 0.179E-02 0.591E+01 -.184E+01 -.432E+03 -.532E+01 0.107E+02 0.459E+03 -.543E+00 -.891E+01 -.270E+02 0.217E-02 -.860E-03 -.497E-02 0.124E+02 -.448E+02 -.288E+02 -.147E+02 0.503E+02 0.345E+02 0.232E+01 -.551E+01 -.570E+01 0.577E-04 0.217E-04 -.212E-03 0.300E+01 0.183E+02 0.173E+03 -.112E+01 -.215E+02 -.178E+03 -.186E+01 0.313E+01 0.496E+01 0.113E-02 -.141E-02 -.198E-02 0.124E+02 -.448E+02 -.288E+02 -.147E+02 0.503E+02 0.345E+02 0.232E+01 -.551E+01 -.570E+01 0.915E-04 0.160E-03 -.405E-03 0.300E+01 0.183E+02 0.173E+03 -.112E+01 -.215E+02 -.178E+03 -.186E+01 0.313E+01 0.496E+01 -.733E-03 0.980E-03 -.668E-03 -.457E+02 0.329E+02 -.212E+01 0.512E+02 -.378E+02 0.548E+01 -.555E+01 0.497E+01 -.336E+01 0.192E-03 -.307E-03 -.909E-04 0.373E+02 -.209E+02 0.127E+03 -.422E+02 0.257E+02 -.129E+03 0.485E+01 -.487E+01 0.183E+01 0.126E-03 -.890E-03 -.593E-03 -.457E+02 0.329E+02 -.212E+01 0.512E+02 -.378E+02 0.548E+01 -.555E+01 0.497E+01 -.336E+01 0.276E-03 0.204E-04 -.171E-03 0.373E+02 -.209E+02 0.127E+03 -.422E+02 0.257E+02 -.129E+03 0.485E+01 -.487E+01 0.183E+01 -.427E-03 0.106E-02 -.156E-02 0.548E+02 0.433E+02 0.583E+02 -.608E+02 -.479E+02 -.618E+02 0.593E+01 0.465E+01 0.352E+01 -.579E-03 0.362E-03 -.526E-03 -.380E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.116E+03 -.641E+01 -.354E+01 -.677E+00 0.984E-03 0.957E-03 -.146E-02 0.548E+02 0.433E+02 0.583E+02 -.608E+02 -.479E+02 -.618E+02 0.593E+01 0.465E+01 0.352E+01 -.488E-03 -.777E-04 -.508E-03 -.380E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.116E+03 -.641E+01 -.354E+01 -.677E+00 -.179E-03 -.976E-03 -.440E-03 0.320E+02 -.635E+02 0.680E+01 -.351E+02 0.711E+02 -.608E+01 0.304E+01 -.766E+01 -.712E+00 -.510E-03 0.368E-03 -.666E-03 -.124E+02 0.270E+02 0.192E+03 0.133E+02 -.330E+02 -.196E+03 -.915E+00 0.596E+01 0.446E+01 0.646E-03 0.121E-02 -.844E-03 0.320E+02 -.635E+02 0.680E+01 -.351E+02 0.711E+02 -.608E+01 0.304E+01 -.766E+01 -.712E+00 -.440E-03 0.131E-03 -.399E-03 -.124E+02 0.271E+02 0.192E+03 0.133E+02 -.330E+02 -.196E+03 -.915E+00 0.596E+01 0.446E+01 -.411E-03 -.226E-02 -.999E-03 -.672E+02 -.622E+01 0.617E+02 0.749E+02 0.595E+01 -.636E+02 -.764E+01 0.241E+00 0.189E+01 -.499E-03 -.188E-03 -.742E-03 -.252E+01 -.280E+01 0.158E+03 -.340E+00 0.332E+01 -.162E+03 0.286E+01 -.500E+00 0.458E+01 0.244E-03 0.138E-03 -.470E-03 -.672E+02 -.622E+01 0.617E+02 0.749E+02 0.595E+01 -.636E+02 -.764E+01 0.241E+00 0.189E+01 -.292E-03 0.144E-03 0.199E-03 -.252E+01 -.280E+01 0.158E+03 -.340E+00 0.332E+01 -.162E+03 0.286E+01 -.500E+00 0.458E+01 -.145E-02 0.316E-03 -.252E-02 0.303E+02 0.344E+02 0.839E+02 -.327E+02 -.390E+02 -.880E+02 0.243E+01 0.449E+01 0.408E+01 0.244E-03 -.203E-04 -.118E-02 -.609E+02 -.390E+02 0.107E+03 0.677E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.119E+01 0.348E-03 0.427E-03 -.430E-03 0.303E+02 0.344E+02 0.839E+02 -.327E+02 -.390E+02 -.880E+02 0.243E+01 0.449E+01 0.408E+01 0.119E-03 -.773E-04 0.240E-03 -.609E+02 -.390E+02 0.107E+03 0.677E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.119E+01 0.207E-03 0.142E-03 -.108E-02 0.496E+01 -.171E+02 -.449E+02 -.627E+01 0.211E+02 0.396E+02 0.131E+01 -.396E+01 0.533E+01 0.125E-03 0.122E-03 -.942E-03 0.156E+02 0.685E+02 -.159E+03 -.164E+02 -.761E+02 0.157E+03 0.802E+00 0.763E+01 0.158E+01 0.376E-04 -.242E-04 -.496E-03 0.496E+01 -.171E+02 -.449E+02 -.627E+01 0.211E+02 0.396E+02 0.131E+01 -.396E+01 0.533E+01 0.128E-03 0.153E-03 -.980E-03 0.156E+02 0.685E+02 -.159E+03 -.164E+02 -.761E+02 0.157E+03 0.802E+00 0.763E+01 0.158E+01 0.384E-04 -.261E-04 -.480E-03 -.488E+02 0.136E+02 -.983E+02 0.548E+02 -.174E+02 0.967E+02 -.600E+01 0.377E+01 0.161E+01 0.276E-03 -.751E-04 -.880E-03 -.490E+02 -.138E+02 -.137E+03 0.548E+02 0.158E+02 0.133E+03 -.578E+01 -.197E+01 0.392E+01 -.130E-03 -.661E-05 -.311E-03 -.488E+02 0.136E+02 -.983E+02 0.548E+02 -.174E+02 0.967E+02 -.600E+01 0.377E+01 0.161E+01 0.279E-03 -.403E-04 -.888E-03 -.490E+02 -.138E+02 -.137E+03 0.548E+02 0.158E+02 0.133E+03 -.578E+01 -.197E+01 0.392E+01 -.128E-03 0.412E-05 -.295E-03 0.421E+02 0.199E+02 -.110E+03 -.476E+02 -.239E+02 0.108E+03 0.553E+01 0.399E+01 0.164E+01 -.932E-04 0.836E-04 -.669E-03 0.706E+02 -.260E+02 -.215E+03 -.778E+02 0.286E+02 0.219E+03 0.716E+01 -.265E+01 -.338E+01 -.140E-03 0.116E-03 0.561E-04 0.421E+02 0.199E+02 -.110E+03 -.476E+02 -.239E+02 0.108E+03 0.553E+01 0.399E+01 0.164E+01 -.919E-04 0.521E-04 -.663E-03 0.706E+02 -.260E+02 -.215E+03 -.778E+02 0.286E+02 0.219E+03 0.716E+01 -.265E+01 -.338E+01 -.139E-03 0.112E-03 0.483E-04 -.346E+01 -.194E+02 -.540E+02 0.453E+01 0.235E+02 0.486E+02 -.111E+01 -.420E+01 0.534E+01 -.441E-04 0.298E-05 -.381E-03 0.609E+01 0.478E+02 -.130E+03 -.779E+01 -.536E+02 0.126E+03 0.168E+01 0.585E+01 0.388E+01 0.237E-03 -.975E-05 -.655E-03 -.346E+01 -.194E+02 -.540E+02 0.453E+01 0.235E+02 0.486E+02 -.111E+01 -.420E+01 0.534E+01 -.394E-04 -.266E-04 -.343E-03 0.609E+01 0.478E+02 -.130E+03 -.779E+01 -.536E+02 0.126E+03 0.168E+01 0.585E+01 0.388E+01 0.239E-03 -.662E-05 -.672E-03 0.648E+02 -.399E+02 -.223E+03 -.712E+02 0.438E+02 0.227E+03 0.639E+01 -.382E+01 -.387E+01 -.468E-03 -.992E-06 0.638E-03 0.387E+02 0.261E+01 -.408E+01 -.452E+02 -.329E+01 -.531E+00 0.655E+01 0.638E+00 0.458E+01 -.148E-04 -.178E-03 -.526E-03 0.648E+02 -.399E+02 -.223E+03 -.712E+02 0.438E+02 0.227E+03 0.639E+01 -.382E+01 -.387E+01 -.467E-03 -.412E-05 0.640E-03 0.387E+02 0.261E+01 -.408E+01 -.452E+02 -.329E+01 -.531E+00 0.655E+01 0.638E+00 0.458E+01 -.145E-05 -.231E-03 -.605E-03 -.412E+02 0.453E+02 -.239E+03 0.453E+02 -.503E+02 0.244E+03 -.410E+01 0.503E+01 -.530E+01 0.233E-03 -.254E-03 0.358E-03 -.322E+02 0.201E+02 -.117E+02 0.384E+02 -.225E+02 0.793E+01 -.626E+01 0.245E+01 0.378E+01 -.829E-04 -.846E-05 -.575E-03 -.412E+02 0.453E+02 -.239E+03 0.453E+02 -.503E+02 0.244E+03 -.410E+01 0.503E+01 -.530E+01 0.233E-03 -.250E-03 0.359E-03 -.322E+02 0.201E+02 -.117E+02 0.384E+02 -.225E+02 0.793E+01 -.626E+01 0.245E+01 0.378E+01 -.835E-04 0.304E-04 -.482E-03 ----------------------------------------------------------------------------------------------- 0.148E+02 0.469E+02 0.919E+02 0.590E-12 0.316E-12 -.257E-12 -.148E+02 -.469E+02 -.917E+02 0.186E-01 0.967E-02 -.200E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12100 -0.10722 15.11948 -0.052746 -0.019633 -0.004725 3.48423 4.84308 15.11948 -0.052746 -0.019633 -0.004725 6.88818 9.09881 21.19196 0.009370 0.010865 0.047820 3.28295 4.14852 21.19196 0.009370 0.010865 0.047820 3.13997 8.13488 18.86433 0.007249 0.019466 0.013493 3.86102 1.64379 12.58643 -0.014610 0.090399 0.040735 6.74521 3.18459 18.86433 0.007249 0.019466 0.013493 0.25578 6.59408 12.58643 -0.014610 0.090399 0.040735 0.78220 2.37783 18.70970 0.011109 -0.018083 -0.015546 6.41471 7.61454 12.38469 0.012366 -0.017015 0.023640 4.38744 7.32813 18.70970 0.011109 -0.018083 -0.015546 2.80947 2.66424 12.38469 0.012366 -0.017015 0.023640 3.20327 8.79512 20.26791 0.010555 0.005001 0.022930 3.86506 0.58417 11.61077 -0.000134 -0.069953 -0.015869 6.80850 3.84483 20.26791 0.010555 0.005001 0.022930 0.25983 5.53446 11.61077 -0.000134 -0.069953 -0.015869 3.03530 9.17098 17.86315 0.001219 0.003303 0.012685 3.62591 1.01922 14.01144 -0.008114 -0.005767 -0.001675 6.64054 4.22068 17.86315 0.001219 0.003303 0.012685 0.02067 5.96951 14.01144 -0.008114 -0.005767 -0.001675 1.97766 7.20306 18.88672 0.005978 -0.009150 0.011286 5.20531 2.33721 12.69227 -0.040202 -0.006842 -0.005718 5.58289 2.25277 18.88672 0.005978 -0.009150 0.011286 1.60007 7.28750 12.69227 -0.040202 -0.006842 -0.005718 1.29479 0.77995 16.38719 0.045636 -0.021282 0.042117 5.37499 8.90892 14.32644 0.024319 -0.044478 -0.004488 4.90003 5.73024 16.38719 0.045636 -0.021282 0.042117 1.76976 3.95862 14.32644 0.024319 -0.044478 -0.004488 2.09145 4.97005 16.85289 0.044346 0.009528 0.008846 4.84754 4.76518 13.69590 0.018850 0.030478 0.015811 5.69669 0.01975 16.85289 0.044346 0.009528 0.008846 1.24230 9.71547 13.69590 0.018850 0.030478 0.015811 0.55434 7.81932 15.82274 -0.063488 -0.000934 -0.007790 6.62141 1.92942 14.73884 0.017026 -0.004349 -0.000303 4.15958 2.86903 15.82274 -0.063488 -0.000934 -0.007790 3.01617 6.87972 14.73884 0.017026 -0.004349 -0.000303 1.16335 0.60585 20.58188 0.021146 -0.002631 -0.013826 1.29062 7.93159 21.93435 -0.019514 -0.024745 -0.024776 4.76859 5.55615 20.58188 0.021146 -0.002631 -0.013826 4.89585 2.98130 21.93435 -0.019514 -0.024745 -0.024776 1.68396 5.40554 20.77743 -0.006480 -0.000442 0.011123 1.97252 2.72394 22.07714 0.019239 -0.013732 -0.020441 5.28919 0.45524 20.77743 -0.006480 -0.000442 0.011123 5.57776 7.67424 22.07714 0.019239 -0.013732 -0.020441 3.41589 5.07559 23.13949 0.001660 -0.001037 0.004826 3.21001 3.22366 19.42965 0.044588 0.000944 0.034616 7.02112 0.12530 23.13949 0.001660 -0.001037 0.004826 6.81525 8.17396 19.42965 0.044588 0.000944 0.034616 1.02886 1.41693 17.07689 -0.021080 -0.014359 -0.004163 5.69276 8.39016 13.49188 0.026946 0.022975 0.004574 4.63409 6.36723 17.07689 -0.021080 -0.014359 -0.004163 2.08752 3.43987 13.49188 0.026946 0.022975 0.004574 1.95390 0.19342 16.81270 -0.023836 0.009542 -0.014049 4.69498 9.60117 14.05509 0.020641 0.019326 -0.008822 5.55913 5.14372 16.81270 -0.023836 0.009542 -0.014049 1.08975 4.65088 14.05509 0.020641 0.019326 -0.008822 1.37926 4.44281 16.43975 -0.033780 -0.005136 -0.019851 5.72529 5.23327 13.78448 0.009734 0.015327 0.007825 4.98450 9.39311 16.43975 -0.033780 -0.005136 -0.019851 2.12005 0.28297 13.78448 0.009734 0.015327 0.007825 1.71347 5.86938 16.92619 -0.022534 0.002644 -0.032966 4.98443 3.96681 13.11478 -0.005006 -0.031314 -0.012271 5.31870 0.91908 16.92619 -0.022534 0.002644 -0.032966 1.37920 8.91710 13.11478 -0.005006 -0.031314 -0.012271 1.51217 7.78606 15.58000 0.007473 -0.008258 -0.031360 6.06760 2.04220 13.85274 -0.016819 0.002539 -0.010592 5.11741 2.83576 15.58000 0.007473 -0.008258 -0.031360 2.46236 6.99249 13.85274 -0.016819 0.002539 -0.010592 0.19495 7.11610 15.16798 0.007782 0.003882 0.029166 0.23271 2.44660 14.58456 0.003589 0.000304 0.000160 3.80019 2.16580 15.16798 0.007782 0.003882 0.029166 3.83794 7.39690 14.58456 0.003589 0.000304 0.000160 0.97407 1.19790 19.77780 -0.015053 0.012612 -0.004511 1.19685 6.96900 21.72308 -0.003178 0.022825 -0.024090 4.57931 6.14819 19.77780 -0.015053 0.012612 -0.004511 4.80208 2.01871 21.72308 -0.003178 0.022825 -0.024090 1.98863 0.08521 20.34872 -0.035694 -0.016850 -0.001647 2.08687 8.19130 21.38087 0.031501 0.021640 -0.006616 5.59387 5.03551 20.34872 -0.035694 -0.016850 -0.001647 5.69210 3.24100 21.38087 0.031501 0.021640 -0.006616 0.88998 4.83441 20.52659 -0.014169 0.016636 0.017147 1.13201 3.02547 22.46226 0.036813 0.013245 -0.030986 4.49522 -0.11589 20.52659 -0.014169 0.016636 0.017147 4.73724 7.97576 22.46226 0.036813 0.013245 -0.030986 1.84038 6.02294 19.98797 -0.013311 -0.030864 -0.028006 1.71838 1.91488 21.53642 -0.009275 0.033091 0.026036 5.44562 1.07265 19.98797 -0.013311 -0.030864 -0.028006 5.32361 6.86518 21.53642 -0.009275 0.033091 0.026036 2.67778 5.50149 23.60915 -0.007240 -0.003490 -0.008190 2.41013 3.14000 18.86115 0.009837 -0.019663 -0.003068 6.28301 0.55120 23.60915 -0.007240 -0.003490 -0.008190 6.01537 8.09029 18.86115 0.009837 -0.019663 -0.003068 0.26588 -0.45330 23.77854 -0.011604 0.000322 -0.024016 0.40578 7.85742 18.93814 -0.011107 0.023116 0.005526 3.87111 4.49699 23.77854 -0.011604 0.000322 -0.024016 4.01102 2.90713 18.93814 -0.011107 0.023116 0.005526 ----------------------------------------------------------------------------------- total drift: -0.004642 -0.003130 0.002041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5705990679 eV energy without entropy= -504.5552971633 energy(sigma->0) = -504.56294812 d Force = 0.6180989E-03[-0.670E-04, 0.130E-02] d Energy = 0.6322881E-03-0.142E-04 d Force =-0.6466414E+01[-0.646E+01,-0.647E+01] d Ewald =-0.6466413E+01-0.662E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8040196E-03 (-0.2835206E-01) number of electron 319.9999977 magnetization augmentation part 24.2807414 magnetization free energy = -0.499361132133E+03 energy without entropy= -0.499345780512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5824370E-03 (-0.6268495E-03) number of electron 319.9999977 magnetization augmentation part 24.2824414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 0.8957 free energy = -0.499361714570E+03 energy without entropy= -0.499346836378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2333916E-03 (-0.3371187E-03) number of electron 319.9999977 magnetization augmentation part 24.2764716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 1.0952 0.2361 free energy = -0.499361947962E+03 energy without entropy= -0.499345584304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2769929E-03 (-0.2190858E-03) number of electron 319.9999977 magnetization augmentation part 24.2831327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 1.7177 0.9364 0.1968 free energy = -0.499361670969E+03 energy without entropy= -0.499346997957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9168927E-04 (-0.1693722E-04) number of electron 319.9999977 magnetization augmentation part 24.2766155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 2.0971 0.9728 0.1911 0.2010 free energy = -0.499361762658E+03 energy without entropy= -0.499345285050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1066444E-03 (-0.3291744E-04) number of electron 319.9999977 magnetization augmentation part 24.2815306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 2.2607 1.0227 1.0227 0.1979 0.1878 free energy = -0.499361656014E+03 energy without entropy= -0.499346475761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1250137E-05 (-0.1152647E-05) number of electron 319.9999977 magnetization augmentation part 24.2815306 magnetization free energy = -0.499361657264E+03 energy without entropy= -0.499346405152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5764 2 -41.5764 3 -44.5592 4 -44.5592 5 -99.8397 6 -96.0096 7 -99.8397 8 -96.0093 9 -79.6016 10 -75.6977 11 -79.6016 12 -75.6975 13 -79.8291 14 -75.3169 15 -79.8291 16 -75.3173 17 -79.1795 18 -76.1512 19 -79.1795 20 -76.1511 21 -79.5419 22 -75.9530 23 -79.5419 24 -75.9531 25 -78.3647 26 -77.0691 27 -78.3647 28 -77.0692 29 -78.6627 30 -76.5517 31 -78.6627 32 -76.5518 33 -77.4992 34 -77.3779 35 -77.4992 36 -77.3780 37 -80.5373 38 -80.6291 39 -80.5373 40 -80.6291 41 -80.4727 42 -80.7922 43 -80.4727 44 -80.7922 45 -81.7067 46 -79.8112 47 -81.7067 48 -79.8112 49 -42.2896 50 -39.5975 51 -42.2896 52 -39.5975 53 -42.0865 54 -40.1655 55 -42.0865 56 -40.1655 57 -42.3910 58 -39.8148 59 -42.3910 60 -39.8148 61 -42.4171 62 -39.7422 63 -42.4171 64 -39.7422 65 -41.1954 66 -39.6199 67 -41.1954 68 -39.6199 69 -40.2195 70 -41.1325 71 -40.2195 72 -41.1325 73 -43.3590 74 -44.1676 75 -43.3590 76 -44.1676 77 -43.7610 78 -43.8300 79 -43.7610 80 -43.8300 81 -43.5172 82 -44.8947 83 -43.5172 84 -44.8947 85 -43.4099 86 -43.7635 87 -43.4099 88 -43.7635 89 -45.5678 90 -43.2050 91 -45.5678 92 -43.2050 93 -45.4442 94 -43.0666 95 -45.4442 96 -43.0666 E-fermi : -1.8326 XC(G=0): -4.3268 alpha+bet : -3.1374 Fermi energy: -1.8325657579 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2780 2.00000 2 -28.2613 2.00000 3 -26.3774 2.00000 4 -26.3702 2.00000 5 -25.5883 2.00000 6 -25.5350 2.00000 7 -25.3922 2.00000 8 -25.3527 2.00000 9 -25.1949 2.00000 10 -25.0147 2.00000 11 -24.9330 2.00000 12 -24.9070 2.00000 13 -24.4697 2.00000 14 -24.4627 2.00000 15 -24.4210 2.00000 16 -24.4010 2.00000 17 -24.1314 2.00000 18 -24.1135 2.00000 19 -24.1050 2.00000 20 -24.0828 2.00000 21 -23.9312 2.00000 22 -23.8168 2.00000 23 -23.4079 2.00000 24 -23.3947 2.00000 25 -23.1160 2.00000 26 -23.1004 2.00000 27 -22.1893 2.00000 28 -22.1830 2.00000 29 -21.8306 2.00000 30 -21.8305 2.00000 31 -21.5920 2.00000 32 -21.5080 2.00000 33 -21.2369 2.00000 34 -21.1470 2.00000 35 -20.3330 2.00000 36 -20.3037 2.00000 37 -20.2730 2.00000 38 -20.2377 2.00000 39 -20.1136 2.00000 40 -20.0249 2.00000 41 -14.6129 2.00000 42 -14.2712 2.00000 43 -14.2515 2.00000 44 -14.1811 2.00000 45 -13.6173 2.00000 46 -13.4626 2.00000 47 -13.2611 2.00000 48 -13.1857 2.00000 49 -13.1317 2.00000 50 -12.8409 2.00000 51 -12.7804 2.00000 52 -12.6474 2.00000 53 -12.5565 2.00000 54 -12.4975 2.00000 55 -11.8719 2.00000 56 -11.6966 2.00000 57 -11.5528 2.00000 58 -11.4473 2.00000 59 -11.3726 2.00000 60 -11.3321 2.00000 61 -11.2726 2.00000 62 -11.2099 2.00000 63 -11.1306 2.00000 64 -10.9696 2.00000 65 -10.8293 2.00000 66 -10.7662 2.00000 67 -10.6035 2.00000 68 -10.5816 2.00000 69 -10.4247 2.00000 70 -10.3227 2.00000 71 -10.1933 2.00000 72 -10.0758 2.00000 73 -10.0125 2.00000 74 -9.9598 2.00000 75 -9.9295 2.00000 76 -9.8956 2.00000 77 -9.8777 2.00000 78 -9.7625 2.00000 79 -9.6371 2.00000 80 -9.5818 2.00000 81 -9.5620 2.00000 82 -9.4974 2.00000 83 -9.4237 2.00000 84 -9.4017 2.00000 85 -9.1610 2.00000 86 -8.6712 2.00000 87 -8.6439 2.00000 88 -8.4876 2.00000 89 -8.4726 2.00000 90 -8.3647 2.00000 91 -8.3401 2.00000 92 -8.2842 2.00000 93 -8.2226 2.00000 94 -8.1806 2.00000 95 -8.1492 2.00000 96 -8.1239 2.00000 97 -8.0083 2.00000 98 -7.9765 2.00000 99 -7.8845 2.00000 100 -7.7990 2.00000 101 -7.7795 2.00000 102 -7.7651 2.00000 103 -7.7078 2.00000 104 -7.7075 2.00000 105 -7.6379 2.00000 106 -7.6311 2.00000 107 -7.6150 2.00000 108 -7.5540 2.00000 109 -7.5397 2.00000 110 -7.4948 2.00000 111 -7.4774 2.00000 112 -7.4586 2.00000 113 -7.4560 2.00000 114 -7.2398 2.00000 115 -7.0964 2.00000 116 -6.9472 2.00000 117 -6.7913 2.00000 118 -6.7689 2.00000 119 -6.7064 2.00000 120 -6.6948 2.00000 121 -6.6338 2.00000 122 -6.6034 2.00000 123 -6.5235 2.00000 124 -6.4243 2.00000 125 -6.2831 2.00000 126 -6.0867 2.00000 127 -6.0301 2.00000 128 -5.9659 2.00000 129 -5.8939 2.00000 130 -5.8929 2.00000 131 -5.8581 2.00000 132 -5.7763 2.00000 133 -5.4647 2.00000 134 -5.3936 2.00000 135 -5.2431 2.00000 136 -5.2252 2.00000 137 -5.0061 2.00000 138 -4.9575 2.00000 139 -4.8723 2.00000 140 -4.7206 2.00000 141 -4.5656 2.00000 142 -4.4428 2.00000 143 -4.3974 2.00000 144 -4.3147 2.00000 145 -4.2272 2.00000 146 -4.1703 2.00000 147 -3.9355 2.00000 148 -3.9048 2.00000 149 -3.7727 2.00000 150 -3.7719 2.00000 151 -3.6766 2.00000 152 -3.6726 2.00000 153 -3.4698 2.00000 154 -3.4056 2.00000 155 -2.4752 2.00000 156 -2.3944 2.00000 157 -2.2090 2.00000 158 -2.1215 2.00000 159 -1.9101 1.97171 160 -1.8783 1.80460 161 -1.8257 0.84535 162 -0.6173 0.00000 163 -0.0903 0.00000 164 -0.0382 0.00000 165 0.6517 0.00000 166 0.9941 0.00000 167 1.4353 0.00000 168 1.5505 0.00000 169 1.7101 0.00000 170 1.8192 0.00000 171 2.0445 0.00000 172 2.1437 0.00000 173 2.4027 0.00000 174 2.4692 0.00000 175 2.6659 0.00000 176 2.6693 0.00000 177 2.7887 0.00000 178 2.8637 0.00000 179 2.9986 0.00000 180 3.0682 0.00000 181 3.0800 0.00000 182 3.1787 0.00000 183 3.1885 0.00000 184 3.3463 0.00000 185 3.3562 0.00000 186 3.4997 0.00000 187 3.5176 0.00000 188 3.5977 0.00000 189 3.6273 0.00000 190 3.7911 0.00000 191 3.8028 0.00000 192 4.0052 0.00000 193 4.0291 0.00000 194 4.1480 0.00000 195 4.1995 0.00000 196 4.2265 0.00000 197 4.2732 0.00000 198 4.3730 0.00000 199 4.4852 0.00000 200 4.5387 0.00000 201 4.6211 0.00000 202 4.7214 0.00000 203 4.9294 0.00000 204 4.9312 0.00000 205 4.9783 0.00000 206 5.0242 0.00000 207 5.0937 0.00000 208 5.1988 0.00000 209 5.3207 0.00000 210 5.3488 0.00000 211 5.3821 0.00000 212 5.3868 0.00000 213 5.4792 0.00000 214 5.5721 0.00000 215 5.5882 0.00000 216 5.6157 0.00000 217 5.6738 0.00000 218 5.7055 0.00000 219 5.7786 0.00000 220 5.8274 0.00000 221 5.8505 0.00000 222 5.9254 0.00000 223 5.9407 0.00000 224 5.9755 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2632 2.00000 3 -26.3754 2.00000 4 -26.3718 2.00000 5 -25.5761 2.00000 6 -25.5496 2.00000 7 -25.3841 2.00000 8 -25.3645 2.00000 9 -25.1532 2.00000 10 -25.0598 2.00000 11 -24.9385 2.00000 12 -24.9253 2.00000 13 -24.5197 2.00000 14 -24.5120 2.00000 15 -24.4153 2.00000 16 -24.4053 2.00000 17 -24.1680 2.00000 18 -24.1631 2.00000 19 -24.0088 2.00000 20 -23.9835 2.00000 21 -23.8883 2.00000 22 -23.8172 2.00000 23 -23.4082 2.00000 24 -23.4015 2.00000 25 -23.1106 2.00000 26 -23.1026 2.00000 27 -22.1854 2.00000 28 -22.1820 2.00000 29 -21.8562 2.00000 30 -21.8544 2.00000 31 -21.5505 2.00000 32 -21.5074 2.00000 33 -21.2105 2.00000 34 -21.1685 2.00000 35 -20.3162 2.00000 36 -20.3013 2.00000 37 -20.2827 2.00000 38 -20.2651 2.00000 39 -20.0839 2.00000 40 -20.0401 2.00000 41 -14.5920 2.00000 42 -14.4095 2.00000 43 -14.2634 2.00000 44 -14.2558 2.00000 45 -13.6121 2.00000 46 -13.5221 2.00000 47 -13.2560 2.00000 48 -13.2005 2.00000 49 -12.9804 2.00000 50 -12.9642 2.00000 51 -12.8549 2.00000 52 -12.7494 2.00000 53 -12.5325 2.00000 54 -12.3643 2.00000 55 -11.8246 2.00000 56 -11.7794 2.00000 57 -11.4771 2.00000 58 -11.4473 2.00000 59 -11.2632 2.00000 60 -11.2405 2.00000 61 -11.1646 2.00000 62 -11.1457 2.00000 63 -11.0431 2.00000 64 -10.9369 2.00000 65 -10.8164 2.00000 66 -10.7100 2.00000 67 -10.6631 2.00000 68 -10.5899 2.00000 69 -10.4585 2.00000 70 -10.3991 2.00000 71 -10.1355 2.00000 72 -10.0395 2.00000 73 -9.9879 2.00000 74 -9.9629 2.00000 75 -9.9451 2.00000 76 -9.8909 2.00000 77 -9.7910 2.00000 78 -9.7681 2.00000 79 -9.7175 2.00000 80 -9.6629 2.00000 81 -9.5285 2.00000 82 -9.4580 2.00000 83 -9.4365 2.00000 84 -9.3623 2.00000 85 -9.1246 2.00000 86 -8.8338 2.00000 87 -8.6065 2.00000 88 -8.5002 2.00000 89 -8.4744 2.00000 90 -8.3881 2.00000 91 -8.3483 2.00000 92 -8.3113 2.00000 93 -8.2092 2.00000 94 -8.1854 2.00000 95 -8.0913 2.00000 96 -8.0699 2.00000 97 -7.9672 2.00000 98 -7.9509 2.00000 99 -7.9233 2.00000 100 -7.8968 2.00000 101 -7.8333 2.00000 102 -7.8281 2.00000 103 -7.7611 2.00000 104 -7.7254 2.00000 105 -7.6971 2.00000 106 -7.6000 2.00000 107 -7.5961 2.00000 108 -7.5587 2.00000 109 -7.5224 2.00000 110 -7.5213 2.00000 111 -7.4594 2.00000 112 -7.4406 2.00000 113 -7.4122 2.00000 114 -7.3548 2.00000 115 -7.0132 2.00000 116 -6.9798 2.00000 117 -6.7911 2.00000 118 -6.7721 2.00000 119 -6.6856 2.00000 120 -6.6605 2.00000 121 -6.6558 2.00000 122 -6.6228 2.00000 123 -6.4026 2.00000 124 -6.3930 2.00000 125 -6.2423 2.00000 126 -6.1283 2.00000 127 -6.0899 2.00000 128 -6.0743 2.00000 129 -5.9017 2.00000 130 -5.8959 2.00000 131 -5.8721 2.00000 132 -5.8710 2.00000 133 -5.4962 2.00000 134 -5.4420 2.00000 135 -5.2285 2.00000 136 -5.2066 2.00000 137 -4.9988 2.00000 138 -4.9801 2.00000 139 -4.8643 2.00000 140 -4.7922 2.00000 141 -4.5252 2.00000 142 -4.4760 2.00000 143 -4.3409 2.00000 144 -4.3004 2.00000 145 -4.2364 2.00000 146 -4.2280 2.00000 147 -3.9254 2.00000 148 -3.9233 2.00000 149 -3.7630 2.00000 150 -3.7521 2.00000 151 -3.6925 2.00000 152 -3.6892 2.00000 153 -3.4437 2.00000 154 -3.4104 2.00000 155 -2.4468 2.00000 156 -2.4073 2.00000 157 -2.1835 2.00000 158 -2.1407 2.00000 159 -1.9083 1.96789 160 -1.8925 1.90971 161 -1.4810 0.00000 162 -0.7216 0.00000 163 -0.0648 0.00000 164 0.2382 0.00000 165 0.4119 0.00000 166 0.8596 0.00000 167 1.1068 0.00000 168 1.4798 0.00000 169 1.5702 0.00000 170 1.8682 0.00000 171 2.1358 0.00000 172 2.3113 0.00000 173 2.3972 0.00000 174 2.5359 0.00000 175 2.6437 0.00000 176 2.7279 0.00000 177 2.8479 0.00000 178 2.8725 0.00000 179 3.0961 0.00000 180 3.1417 0.00000 181 3.2352 0.00000 182 3.2713 0.00000 183 3.3268 0.00000 184 3.3612 0.00000 185 3.3818 0.00000 186 3.4051 0.00000 187 3.5330 0.00000 188 3.6642 0.00000 189 3.7839 0.00000 190 3.8216 0.00000 191 3.8277 0.00000 192 3.9233 0.00000 193 4.0375 0.00000 194 4.1111 0.00000 195 4.1547 0.00000 196 4.3319 0.00000 197 4.4638 0.00000 198 4.4796 0.00000 199 4.5194 0.00000 200 4.5810 0.00000 201 4.6505 0.00000 202 4.7135 0.00000 203 4.7840 0.00000 204 4.8288 0.00000 205 4.8332 0.00000 206 4.9932 0.00000 207 5.0498 0.00000 208 5.1512 0.00000 209 5.1714 0.00000 210 5.2496 0.00000 211 5.3804 0.00000 212 5.4185 0.00000 213 5.4640 0.00000 214 5.4913 0.00000 215 5.5560 0.00000 216 5.5902 0.00000 217 5.6576 0.00000 218 5.7714 0.00000 219 5.7886 0.00000 220 5.7977 0.00000 221 5.8929 0.00000 222 5.9079 0.00000 223 5.9661 0.00000 224 6.0741 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -26.3738 2.00000 4 -26.3738 2.00000 5 -25.5584 2.00000 6 -25.5584 2.00000 7 -25.3959 2.00000 8 -25.3959 2.00000 9 -25.0675 2.00000 10 -25.0675 2.00000 11 -24.9396 2.00000 12 -24.9396 2.00000 13 -24.4668 2.00000 14 -24.4668 2.00000 15 -24.4111 2.00000 16 -24.4111 2.00000 17 -24.1279 2.00000 18 -24.1279 2.00000 19 -24.0924 2.00000 20 -24.0924 2.00000 21 -23.8661 2.00000 22 -23.8661 2.00000 23 -23.4016 2.00000 24 -23.4016 2.00000 25 -23.1089 2.00000 26 -23.1089 2.00000 27 -22.1864 2.00000 28 -22.1864 2.00000 29 -21.8312 2.00000 30 -21.8312 2.00000 31 -21.5486 2.00000 32 -21.5485 2.00000 33 -21.1955 2.00000 34 -21.1955 2.00000 35 -20.3151 2.00000 36 -20.3150 2.00000 37 -20.2556 2.00000 38 -20.2556 2.00000 39 -20.0693 2.00000 40 -20.0693 2.00000 41 -14.4537 2.00000 42 -14.4537 2.00000 43 -14.2599 2.00000 44 -14.2599 2.00000 45 -13.3831 2.00000 46 -13.3831 2.00000 47 -13.2823 2.00000 48 -13.2823 2.00000 49 -12.9950 2.00000 50 -12.9950 2.00000 51 -12.7473 2.00000 52 -12.7473 2.00000 53 -12.5964 2.00000 54 -12.5964 2.00000 55 -11.6672 2.00000 56 -11.6672 2.00000 57 -11.5268 2.00000 58 -11.5268 2.00000 59 -11.3462 2.00000 60 -11.3462 2.00000 61 -11.2259 2.00000 62 -11.2259 2.00000 63 -11.0643 2.00000 64 -11.0643 2.00000 65 -10.7671 2.00000 66 -10.7671 2.00000 67 -10.6135 2.00000 68 -10.6135 2.00000 69 -10.5282 2.00000 70 -10.5282 2.00000 71 -10.0921 2.00000 72 -10.0921 2.00000 73 -9.9919 2.00000 74 -9.9919 2.00000 75 -9.8689 2.00000 76 -9.8689 2.00000 77 -9.6780 2.00000 78 -9.6780 2.00000 79 -9.6360 2.00000 80 -9.6360 2.00000 81 -9.5687 2.00000 82 -9.5687 2.00000 83 -9.4658 2.00000 84 -9.4658 2.00000 85 -8.9741 2.00000 86 -8.9741 2.00000 87 -8.5166 2.00000 88 -8.5166 2.00000 89 -8.4028 2.00000 90 -8.4028 2.00000 91 -8.2991 2.00000 92 -8.2991 2.00000 93 -8.2443 2.00000 94 -8.2443 2.00000 95 -8.0940 2.00000 96 -8.0940 2.00000 97 -7.9864 2.00000 98 -7.9864 2.00000 99 -7.8530 2.00000 100 -7.8530 2.00000 101 -7.7883 2.00000 102 -7.7883 2.00000 103 -7.6563 2.00000 104 -7.6563 2.00000 105 -7.6023 2.00000 106 -7.6023 2.00000 107 -7.5584 2.00000 108 -7.5584 2.00000 109 -7.5423 2.00000 110 -7.5423 2.00000 111 -7.5071 2.00000 112 -7.5071 2.00000 113 -7.3602 2.00000 114 -7.3602 2.00000 115 -7.0747 2.00000 116 -7.0747 2.00000 117 -6.8388 2.00000 118 -6.8388 2.00000 119 -6.6616 2.00000 120 -6.6616 2.00000 121 -6.6225 2.00000 122 -6.6224 2.00000 123 -6.4429 2.00000 124 -6.4429 2.00000 125 -6.1341 2.00000 126 -6.1341 2.00000 127 -6.0287 2.00000 128 -6.0287 2.00000 129 -5.8989 2.00000 130 -5.8989 2.00000 131 -5.8178 2.00000 132 -5.8178 2.00000 133 -5.4135 2.00000 134 -5.4135 2.00000 135 -5.2429 2.00000 136 -5.2429 2.00000 137 -4.9808 2.00000 138 -4.9808 2.00000 139 -4.7809 2.00000 140 -4.7809 2.00000 141 -4.4977 2.00000 142 -4.4977 2.00000 143 -4.3501 2.00000 144 -4.3501 2.00000 145 -4.2349 2.00000 146 -4.2349 2.00000 147 -3.9208 2.00000 148 -3.9207 2.00000 149 -3.7446 2.00000 150 -3.7445 2.00000 151 -3.7065 2.00000 152 -3.7065 2.00000 153 -3.4322 2.00000 154 -3.4321 2.00000 155 -2.4296 2.00000 156 -2.4296 2.00000 157 -2.1649 2.00000 158 -2.1648 2.00000 159 -1.8975 1.93387 160 -1.8974 1.93332 161 -1.4276 0.00000 162 -1.4276 0.00000 163 0.3108 0.00000 164 0.3108 0.00000 165 1.0416 0.00000 166 1.0416 0.00000 167 1.1348 0.00000 168 1.1348 0.00000 169 1.6273 0.00000 170 1.6273 0.00000 171 1.9399 0.00000 172 1.9399 0.00000 173 2.4183 0.00000 174 2.4183 0.00000 175 2.7690 0.00000 176 2.7690 0.00000 177 2.9179 0.00000 178 2.9179 0.00000 179 3.1348 0.00000 180 3.1348 0.00000 181 3.1848 0.00000 182 3.1848 0.00000 183 3.2766 0.00000 184 3.2766 0.00000 185 3.4069 0.00000 186 3.4069 0.00000 187 3.6088 0.00000 188 3.6088 0.00000 189 3.7234 0.00000 190 3.7234 0.00000 191 3.9493 0.00000 192 3.9493 0.00000 193 4.2320 0.00000 194 4.2320 0.00000 195 4.2633 0.00000 196 4.2634 0.00000 197 4.3706 0.00000 198 4.3706 0.00000 199 4.4376 0.00000 200 4.4376 0.00000 201 4.6987 0.00000 202 4.6988 0.00000 203 4.7891 0.00000 204 4.7891 0.00000 205 4.9341 0.00000 206 4.9341 0.00000 207 5.0171 0.00000 208 5.0171 0.00000 209 5.0936 0.00000 210 5.0936 0.00000 211 5.2906 0.00000 212 5.2906 0.00000 213 5.4383 0.00000 214 5.4383 0.00000 215 5.6135 0.00000 216 5.6135 0.00000 217 5.6851 0.00000 218 5.6851 0.00000 219 5.7012 0.00000 220 5.7012 0.00000 221 5.8336 0.00000 222 5.8336 0.00000 223 5.9062 0.00000 224 5.9062 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2684 2.00000 2 -28.2664 2.00000 3 -26.3739 2.00000 4 -26.3733 2.00000 5 -25.5698 2.00000 6 -25.5395 2.00000 7 -25.4051 2.00000 8 -25.3997 2.00000 9 -25.0615 2.00000 10 -25.0614 2.00000 11 -24.9716 2.00000 12 -24.9352 2.00000 13 -24.5259 2.00000 14 -24.5188 2.00000 15 -24.4107 2.00000 16 -24.4100 2.00000 17 -24.1694 2.00000 18 -24.1627 2.00000 19 -24.0163 2.00000 20 -23.9679 2.00000 21 -23.8824 2.00000 22 -23.8243 2.00000 23 -23.4051 2.00000 24 -23.4044 2.00000 25 -23.1139 2.00000 26 -23.0997 2.00000 27 -22.1845 2.00000 28 -22.1831 2.00000 29 -21.8629 2.00000 30 -21.8517 2.00000 31 -21.5421 2.00000 32 -21.5052 2.00000 33 -21.2212 2.00000 34 -21.1644 2.00000 35 -20.3174 2.00000 36 -20.3032 2.00000 37 -20.2792 2.00000 38 -20.2669 2.00000 39 -20.0819 2.00000 40 -20.0406 2.00000 41 -14.5499 2.00000 42 -14.4856 2.00000 43 -14.2661 2.00000 44 -14.2542 2.00000 45 -13.5463 2.00000 46 -13.3671 2.00000 47 -13.2755 2.00000 48 -13.2697 2.00000 49 -13.0582 2.00000 50 -13.0149 2.00000 51 -12.8380 2.00000 52 -12.7715 2.00000 53 -12.5539 2.00000 54 -12.4117 2.00000 55 -11.6953 2.00000 56 -11.6307 2.00000 57 -11.5132 2.00000 58 -11.5107 2.00000 59 -11.3516 2.00000 60 -11.2153 2.00000 61 -11.1931 2.00000 62 -11.1229 2.00000 63 -10.9815 2.00000 64 -10.9783 2.00000 65 -10.8116 2.00000 66 -10.7214 2.00000 67 -10.7046 2.00000 68 -10.5893 2.00000 69 -10.4752 2.00000 70 -10.4393 2.00000 71 -10.0669 2.00000 72 -10.0222 2.00000 73 -9.9810 2.00000 74 -9.9564 2.00000 75 -9.9288 2.00000 76 -9.9017 2.00000 77 -9.7947 2.00000 78 -9.7102 2.00000 79 -9.7088 2.00000 80 -9.5944 2.00000 81 -9.5836 2.00000 82 -9.5050 2.00000 83 -9.4465 2.00000 84 -9.3741 2.00000 85 -9.0427 2.00000 86 -9.0359 2.00000 87 -8.6078 2.00000 88 -8.5053 2.00000 89 -8.4198 2.00000 90 -8.4051 2.00000 91 -8.3899 2.00000 92 -8.3088 2.00000 93 -8.1758 2.00000 94 -8.1484 2.00000 95 -8.1366 2.00000 96 -8.0531 2.00000 97 -8.0033 2.00000 98 -7.9726 2.00000 99 -7.9254 2.00000 100 -7.8865 2.00000 101 -7.8080 2.00000 102 -7.7607 2.00000 103 -7.7075 2.00000 104 -7.6731 2.00000 105 -7.6253 2.00000 106 -7.6239 2.00000 107 -7.5691 2.00000 108 -7.5672 2.00000 109 -7.5226 2.00000 110 -7.5123 2.00000 111 -7.4687 2.00000 112 -7.4469 2.00000 113 -7.4108 2.00000 114 -7.3641 2.00000 115 -7.1234 2.00000 116 -7.0565 2.00000 117 -6.8729 2.00000 118 -6.7835 2.00000 119 -6.6666 2.00000 120 -6.6427 2.00000 121 -6.6322 2.00000 122 -6.5661 2.00000 123 -6.4602 2.00000 124 -6.2926 2.00000 125 -6.2119 2.00000 126 -6.1629 2.00000 127 -6.1293 2.00000 128 -6.0814 2.00000 129 -5.9166 2.00000 130 -5.8963 2.00000 131 -5.8664 2.00000 132 -5.8639 2.00000 133 -5.5221 2.00000 134 -5.3984 2.00000 135 -5.2100 2.00000 136 -5.2065 2.00000 137 -4.9880 2.00000 138 -4.9781 2.00000 139 -4.8478 2.00000 140 -4.8248 2.00000 141 -4.5231 2.00000 142 -4.4749 2.00000 143 -4.3598 2.00000 144 -4.3031 2.00000 145 -4.2365 2.00000 146 -4.2120 2.00000 147 -3.9328 2.00000 148 -3.9115 2.00000 149 -3.7844 2.00000 150 -3.7338 2.00000 151 -3.7200 2.00000 152 -3.6828 2.00000 153 -3.4296 2.00000 154 -3.4130 2.00000 155 -2.4627 2.00000 156 -2.4024 2.00000 157 -2.1839 2.00000 158 -2.1321 2.00000 159 -1.8997 1.94254 160 -1.8979 1.93544 161 -1.1724 0.00000 162 -1.1182 0.00000 163 -0.1552 0.00000 164 0.0153 0.00000 165 0.7645 0.00000 166 0.9635 0.00000 167 1.2824 0.00000 168 1.5828 0.00000 169 1.7689 0.00000 170 1.8462 0.00000 171 1.9918 0.00000 172 2.0445 0.00000 173 2.5024 0.00000 174 2.5268 0.00000 175 2.5917 0.00000 176 2.7435 0.00000 177 2.8022 0.00000 178 2.8619 0.00000 179 3.0071 0.00000 180 3.0571 0.00000 181 3.2123 0.00000 182 3.2593 0.00000 183 3.3015 0.00000 184 3.3569 0.00000 185 3.3954 0.00000 186 3.4191 0.00000 187 3.5578 0.00000 188 3.6140 0.00000 189 3.6636 0.00000 190 3.7455 0.00000 191 3.8552 0.00000 192 3.8875 0.00000 193 4.0367 0.00000 194 4.1885 0.00000 195 4.2927 0.00000 196 4.3256 0.00000 197 4.3939 0.00000 198 4.4739 0.00000 199 4.5118 0.00000 200 4.5307 0.00000 201 4.7048 0.00000 202 4.7980 0.00000 203 4.8159 0.00000 204 4.8986 0.00000 205 4.9554 0.00000 206 5.0065 0.00000 207 5.0495 0.00000 208 5.0956 0.00000 209 5.2293 0.00000 210 5.2706 0.00000 211 5.3526 0.00000 212 5.3670 0.00000 213 5.4692 0.00000 214 5.4910 0.00000 215 5.5302 0.00000 216 5.5906 0.00000 217 5.6572 0.00000 218 5.6618 0.00000 219 5.7354 0.00000 220 5.7775 0.00000 221 5.7971 0.00000 222 5.8796 0.00000 223 5.9189 0.00000 224 5.9562 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.003 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.001 0.003 14.565 -0.000 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.005 -0.041 0.026 -0.001 0.005 -0.004 0.008 0.010 -0.009 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 -0.000 0.020 -0.010 0.026 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.009 0.000 0.001 -0.000 0.010 0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.020 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.21045 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78646.69124 78814.33811-85323.74198 -313.97385 561.24277 114.02908 Hartree 83459.32681 83712.05214-77752.35774 -122.67260 260.63914 88.73879 E(xc) -1469.83624 -1470.22835 -1472.62252 -1.06091 1.59727 0.18597 Local ************************158738.30364 388.73558 -746.74437 -203.42534 n-local -844.25729 -838.34058 -852.28215 -2.13199 2.18601 0.81140 augment 206.50217 211.13738 218.24849 3.03904 -4.98700 0.15637 Kinetic 6059.32312 6112.53960 6233.74561 47.48809 -73.57119 0.04497 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68550 -6.74924 -5.81584 0.03729 0.16553 -0.05331 ------------------------------------------------------------------------------------- Total 2.02256 -3.29860 -3.78384 -0.53936 0.52816 0.48792 in kB 1.74588 -2.84736 -3.26622 -0.46558 0.45591 0.42117 external pressure = -1.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.407E+01 -.756E+00 0.148E+03 -.319E+01 0.937E+00 -.149E+03 -.939E+00 -.195E+00 0.138E+01 -.699E-04 0.850E-04 -.283E-03 0.407E+01 -.756E+00 0.148E+03 -.319E+01 0.937E+00 -.149E+03 -.939E+00 -.195E+00 0.138E+01 0.158E-04 -.427E-03 -.331E-03 0.303E+01 -.166E+01 -.279E+03 -.330E+01 0.118E+01 0.278E+03 0.281E+00 0.507E+00 0.133E+01 0.641E-04 -.139E-03 0.173E-03 0.303E+01 -.166E+01 -.279E+03 -.330E+01 0.118E+01 0.278E+03 0.281E+00 0.507E+00 0.133E+01 0.654E-04 -.150E-03 0.169E-03 -.404E+01 -.124E+02 -.288E+03 0.318E+01 0.139E+02 0.282E+03 0.860E+00 -.154E+01 0.541E+01 -.263E-03 0.120E-03 -.122E-02 0.461E+01 0.688E+01 0.992E+03 -.619E+01 -.925E+01 -.998E+03 0.157E+01 0.240E+01 0.631E+01 -.789E-03 0.148E-03 0.142E-03 -.404E+01 -.124E+02 -.288E+03 0.318E+01 0.139E+02 0.282E+03 0.860E+00 -.154E+01 0.541E+01 -.282E-03 0.291E-04 -.133E-02 0.461E+01 0.688E+01 0.992E+03 -.619E+01 -.925E+01 -.998E+03 0.157E+01 0.240E+01 0.631E+01 -.823E-03 -.106E-03 0.335E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.803E+01 0.113E-02 -.119E-02 -.184E-02 0.208E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.296E+02 0.145E+02 -.174E-02 -.165E-02 0.176E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.197E+03 -.356E+02 0.213E+02 0.803E+01 0.113E-02 -.117E-02 -.170E-02 0.208E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.316E+02 -.296E+02 0.145E+02 -.891E-04 -.414E-02 0.178E-02 -.333E+02 -.102E+03 -.824E+03 0.369E+02 0.115E+03 0.856E+03 -.362E+01 -.131E+02 -.318E+02 0.110E-02 0.812E-03 0.331E-03 -.174E+01 0.220E+03 0.127E+04 0.196E+01 -.259E+03 -.131E+04 -.213E+00 0.389E+02 0.372E+02 -.681E-03 -.143E-02 0.239E-02 -.333E+02 -.102E+03 -.824E+03 0.369E+02 0.115E+03 0.856E+03 -.362E+01 -.131E+02 -.318E+02 0.109E-02 0.755E-03 0.303E-03 -.174E+01 0.220E+03 0.127E+04 0.196E+01 -.259E+03 -.131E+04 -.213E+00 0.389E+02 0.372E+02 -.868E-03 -.430E-02 0.167E-02 0.547E+01 -.185E+03 0.855E+02 -.697E+01 0.221E+03 -.121E+03 0.150E+01 -.361E+02 0.351E+02 0.206E-02 0.179E-02 -.265E-02 0.579E+02 0.111E+03 0.501E+03 -.638E+02 -.125E+03 -.471E+03 0.584E+01 0.139E+02 -.298E+02 -.649E-03 0.128E-02 -.171E-02 0.547E+01 -.185E+03 0.855E+02 -.697E+01 0.221E+03 -.121E+03 0.150E+01 -.361E+02 0.351E+02 0.202E-02 0.151E-02 -.269E-02 0.579E+02 0.111E+03 0.501E+03 -.638E+02 -.125E+03 -.471E+03 0.584E+01 0.139E+02 -.298E+02 -.109E-02 -.358E-03 0.832E-03 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.329E+02 0.271E+02 0.471E+01 -.170E-03 0.814E-03 -.139E-02 -.246E+03 -.925E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.669E+01 -.311E-02 -.872E-03 -.127E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.256E+03 0.329E+02 0.271E+02 0.471E+01 -.190E-03 0.808E-03 -.155E-02 -.246E+03 -.925E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.669E+01 -.106E-02 0.746E-03 -.550E-03 -.210E+02 -.224E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.859E+01 -.116E+01 0.388E+02 -.476E-03 0.506E-03 0.832E-03 0.232E+02 0.378E+02 0.579E+03 -.162E+02 -.479E+02 -.552E+03 -.700E+01 0.100E+02 -.267E+02 0.851E-03 -.239E-02 -.116E-02 -.210E+02 -.224E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.859E+01 -.116E+01 0.388E+02 -.597E-03 -.514E-04 0.112E-02 0.232E+02 0.378E+02 0.579E+03 -.162E+02 -.479E+02 -.552E+03 -.700E+01 0.100E+02 -.267E+02 0.204E-02 -.475E-02 -.161E-02 -.331E+02 0.313E+02 0.625E+02 0.708E+02 -.452E+02 -.464E+02 -.376E+02 0.139E+02 -.161E+02 -.354E-02 0.217E-02 -.331E-02 0.518E+02 -.592E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.708E+01 0.136E-02 -.812E-03 0.256E-02 -.331E+02 0.313E+02 0.625E+02 0.708E+02 -.452E+02 -.464E+02 -.376E+02 0.139E+02 -.161E+02 -.360E-02 0.267E-02 -.339E-02 0.518E+02 -.592E+02 0.783E+03 -.780E+02 0.705E+02 -.776E+03 0.262E+02 -.112E+02 -.708E+01 0.227E-02 0.231E-02 0.234E-02 0.485E+02 -.233E+02 0.192E+03 -.693E+02 0.389E+02 -.164E+03 0.207E+02 -.156E+02 -.277E+02 -.250E-02 -.146E-02 0.117E-02 -.512E+02 -.661E+01 0.501E+03 0.360E+02 -.876E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 0.999E-03 0.669E-04 -.572E-03 0.485E+02 -.233E+02 0.192E+03 -.693E+02 0.389E+02 -.164E+03 0.207E+02 -.156E+02 -.277E+02 -.249E-02 -.190E-02 -.236E-04 -.512E+02 -.661E+01 0.501E+03 0.360E+02 -.876E+01 -.476E+03 0.152E+02 0.154E+02 -.245E+02 0.173E-02 -.119E-03 0.635E-03 0.743E+01 -.214E+01 -.749E+03 -.242E+02 0.315E+01 0.776E+03 0.168E+02 -.101E+01 -.271E+02 0.209E-02 0.138E-02 -.284E-02 0.950E+01 0.408E+01 -.108E+04 -.260E+02 0.166E+02 0.110E+04 0.165E+02 -.207E+02 -.271E+02 0.452E-03 -.714E-04 0.464E-03 0.743E+01 -.214E+01 -.749E+03 -.242E+02 0.315E+01 0.776E+03 0.168E+02 -.101E+01 -.271E+02 0.209E-02 0.134E-02 -.282E-02 0.950E+01 0.408E+01 -.108E+04 -.260E+02 0.166E+02 0.110E+04 0.165E+02 -.207E+02 -.271E+02 0.450E-03 -.801E-04 0.439E-03 0.738E+01 0.320E+01 -.810E+03 0.668E+01 -.135E+01 0.838E+03 -.141E+02 -.186E+01 -.281E+02 -.487E-04 0.270E-02 -.146E-03 -.297E+02 0.129E+02 -.105E+04 0.660E+02 -.408E+01 0.106E+04 -.363E+02 -.883E+01 -.587E+01 0.361E-02 0.939E-04 0.605E-03 0.738E+01 0.320E+01 -.810E+03 0.668E+01 -.135E+01 0.838E+03 -.141E+02 -.186E+01 -.281E+02 -.526E-04 0.275E-02 -.170E-03 -.297E+02 0.129E+02 -.105E+04 0.660E+02 -.408E+01 0.106E+04 -.363E+02 -.883E+01 -.587E+01 0.361E-02 0.102E-03 0.619E-03 -.110E+02 -.408E+02 -.109E+04 0.240E+02 0.495E+02 0.105E+04 -.130E+02 -.876E+01 0.383E+02 0.754E-03 -.409E-02 0.289E-02 0.609E+01 -.195E+01 -.432E+03 -.554E+01 0.108E+02 0.459E+03 -.532E+00 -.890E+01 -.271E+02 0.410E-02 -.673E-03 -.509E-03 -.110E+02 -.408E+02 -.109E+04 0.240E+02 0.495E+02 0.105E+04 -.130E+02 -.876E+01 0.383E+02 0.753E-03 -.408E-02 0.288E-02 0.609E+01 -.195E+01 -.432E+03 -.554E+01 0.108E+02 0.459E+03 -.532E+00 -.890E+01 -.271E+02 0.408E-02 -.600E-03 -.420E-03 0.125E+02 -.447E+02 -.288E+02 -.148E+02 0.502E+02 0.345E+02 0.234E+01 -.550E+01 -.569E+01 0.867E-04 -.297E-04 -.261E-03 0.299E+01 0.183E+02 0.173E+03 -.110E+01 -.214E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 -.242E-03 0.235E-03 0.396E-03 0.125E+02 -.447E+02 -.288E+02 -.148E+02 0.502E+02 0.345E+02 0.234E+01 -.550E+01 -.569E+01 0.803E-04 -.653E-04 -.207E-03 0.299E+01 0.183E+02 0.173E+03 -.110E+01 -.214E+02 -.178E+03 -.187E+01 0.314E+01 0.497E+01 0.225E-03 -.358E-03 0.549E-04 -.457E+02 0.329E+02 -.216E+01 0.512E+02 -.378E+02 0.553E+01 -.555E+01 0.497E+01 -.336E+01 0.591E-04 0.487E-04 -.167E-03 0.373E+02 -.209E+02 0.127E+03 -.422E+02 0.258E+02 -.129E+03 0.485E+01 -.487E+01 0.183E+01 -.136E-03 0.237E-03 -.170E-03 -.457E+02 0.329E+02 -.216E+01 0.512E+02 -.378E+02 0.553E+01 -.555E+01 0.497E+01 -.336E+01 0.371E-04 -.396E-04 -.144E-03 0.373E+02 -.209E+02 0.127E+03 -.422E+02 0.258E+02 -.129E+03 0.485E+01 -.487E+01 0.183E+01 0.149E-04 -.249E-03 0.446E-04 0.547E+02 0.434E+02 0.583E+02 -.607E+02 -.481E+02 -.618E+02 0.592E+01 0.466E+01 0.352E+01 -.106E-03 0.149E-03 -.329E-03 -.380E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.116E+03 -.641E+01 -.355E+01 -.683E+00 -.265E-04 -.861E-04 0.147E-03 0.547E+02 0.434E+02 0.583E+02 -.607E+02 -.481E+02 -.618E+02 0.592E+01 0.466E+01 0.352E+01 -.130E-03 0.264E-03 -.334E-03 -.380E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.116E+03 -.641E+01 -.355E+01 -.683E+00 0.262E-03 0.379E-03 -.760E-04 0.321E+02 -.635E+02 0.706E+01 -.352E+02 0.711E+02 -.636E+01 0.305E+01 -.766E+01 -.687E+00 -.138E-03 -.763E-04 -.384E-03 -.123E+02 0.270E+02 0.192E+03 0.132E+02 -.330E+02 -.196E+03 -.907E+00 0.595E+01 0.446E+01 -.113E-03 -.504E-03 -.369E-04 0.321E+02 -.635E+02 0.706E+01 -.352E+02 0.711E+02 -.636E+01 0.305E+01 -.766E+01 -.687E+00 -.155E-03 -.107E-04 -.455E-03 -.123E+02 0.270E+02 0.192E+03 0.132E+02 -.330E+02 -.196E+03 -.907E+00 0.595E+01 0.446E+01 0.131E-03 0.326E-03 -.359E-05 -.672E+02 -.629E+01 0.618E+02 0.749E+02 0.603E+01 -.637E+02 -.764E+01 0.232E+00 0.190E+01 -.292E-03 -.638E-04 0.967E-04 -.258E+01 -.279E+01 0.158E+03 -.259E+00 0.330E+01 -.162E+03 0.285E+01 -.499E+00 0.456E+01 -.221E-03 -.754E-05 -.351E-03 -.672E+02 -.629E+01 0.618E+02 0.749E+02 0.603E+01 -.637E+02 -.764E+01 0.232E+00 0.190E+01 -.341E-03 -.156E-03 -.124E-03 -.258E+01 -.279E+01 0.158E+03 -.259E+00 0.330E+01 -.162E+03 0.285E+01 -.499E+00 0.456E+01 0.168E-03 -.502E-04 0.117E-03 0.303E+02 0.345E+02 0.839E+02 -.327E+02 -.390E+02 -.880E+02 0.243E+01 0.450E+01 0.408E+01 -.632E-04 0.751E-04 0.234E-03 -.609E+02 -.389E+02 0.107E+03 0.677E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.120E+01 0.150E-03 0.502E-05 -.155E-03 0.303E+02 0.345E+02 0.839E+02 -.327E+02 -.390E+02 -.880E+02 0.243E+01 0.450E+01 0.408E+01 -.368E-04 0.735E-04 -.917E-04 -.609E+02 -.389E+02 0.107E+03 0.677E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.120E+01 0.209E-03 0.980E-04 -.127E-04 0.495E+01 -.172E+02 -.450E+02 -.627E+01 0.212E+02 0.396E+02 0.131E+01 -.397E+01 0.534E+01 0.173E-03 -.910E-04 -.184E-03 0.155E+02 0.685E+02 -.159E+03 -.163E+02 -.761E+02 0.157E+03 0.802E+00 0.763E+01 0.157E+01 0.143E-05 0.881E-04 0.770E-04 0.495E+01 -.172E+02 -.450E+02 -.627E+01 0.212E+02 0.396E+02 0.131E+01 -.397E+01 0.534E+01 0.173E-03 -.991E-04 -.173E-03 0.155E+02 0.685E+02 -.159E+03 -.163E+02 -.761E+02 0.157E+03 0.802E+00 0.763E+01 0.157E+01 0.136E-05 0.886E-04 0.722E-04 -.488E+02 0.136E+02 -.982E+02 0.547E+02 -.174E+02 0.966E+02 -.599E+01 0.377E+01 0.162E+01 0.331E-05 0.105E-03 -.210E-03 -.491E+02 -.139E+02 -.137E+03 0.549E+02 0.159E+02 0.133E+03 -.579E+01 -.197E+01 0.391E+01 -.106E-03 -.787E-04 0.122E-03 -.488E+02 0.136E+02 -.982E+02 0.547E+02 -.174E+02 0.966E+02 -.599E+01 0.377E+01 0.162E+01 0.206E-05 0.961E-04 -.207E-03 -.491E+02 -.139E+02 -.137E+03 0.549E+02 0.159E+02 0.133E+03 -.579E+01 -.197E+01 0.391E+01 -.106E-03 -.817E-04 0.118E-03 0.420E+02 0.199E+02 -.109E+03 -.476E+02 -.239E+02 0.108E+03 0.552E+01 0.399E+01 0.164E+01 -.877E-04 0.821E-04 -.603E-04 0.707E+02 -.260E+02 -.215E+03 -.778E+02 0.287E+02 0.219E+03 0.715E+01 -.266E+01 -.337E+01 0.362E-04 -.355E-04 0.254E-03 0.420E+02 0.199E+02 -.109E+03 -.476E+02 -.239E+02 0.108E+03 0.552E+01 0.399E+01 0.164E+01 -.878E-04 0.906E-04 -.625E-04 0.707E+02 -.260E+02 -.215E+03 -.778E+02 0.287E+02 0.219E+03 0.715E+01 -.266E+01 -.337E+01 0.359E-04 -.342E-04 0.256E-03 -.346E+01 -.194E+02 -.540E+02 0.454E+01 0.236E+02 0.486E+02 -.111E+01 -.421E+01 0.535E+01 -.858E-04 0.455E-04 0.402E-04 0.616E+01 0.478E+02 -.130E+03 -.786E+01 -.536E+02 0.127E+03 0.168E+01 0.585E+01 0.386E+01 0.177E-03 0.894E-04 0.481E-04 -.346E+01 -.194E+02 -.540E+02 0.454E+01 0.236E+02 0.486E+02 -.111E+01 -.421E+01 0.535E+01 -.868E-04 0.532E-04 0.295E-04 0.616E+01 0.478E+02 -.130E+03 -.786E+01 -.536E+02 0.127E+03 0.168E+01 0.585E+01 0.386E+01 0.176E-03 0.886E-04 0.521E-04 0.646E+02 -.402E+02 -.223E+03 -.710E+02 0.440E+02 0.227E+03 0.637E+01 -.384E+01 -.387E+01 0.451E-05 -.182E-03 0.370E-03 0.386E+02 0.265E+01 -.413E+01 -.451E+02 -.333E+01 -.456E+00 0.654E+01 0.644E+00 0.457E+01 0.699E-04 -.107E-03 -.369E-03 0.646E+02 -.402E+02 -.223E+03 -.710E+02 0.440E+02 0.227E+03 0.637E+01 -.384E+01 -.387E+01 0.441E-05 -.181E-03 0.370E-03 0.386E+02 0.265E+01 -.413E+01 -.451E+02 -.333E+01 -.456E+00 0.654E+01 0.644E+00 0.457E+01 0.664E-04 -.917E-04 -.348E-03 -.411E+02 0.453E+02 -.239E+03 0.452E+02 -.504E+02 0.244E+03 -.409E+01 0.504E+01 -.531E+01 -.561E-04 0.612E-04 0.138E-03 -.322E+02 0.200E+02 -.117E+02 0.385E+02 -.224E+02 0.785E+01 -.626E+01 0.244E+01 0.379E+01 0.454E-05 0.321E-04 -.168E-03 -.411E+02 0.453E+02 -.239E+03 0.452E+02 -.504E+02 0.244E+03 -.409E+01 0.504E+01 -.531E+01 -.561E-04 0.603E-04 0.138E-03 -.322E+02 0.200E+02 -.117E+02 0.385E+02 -.224E+02 0.785E+01 -.626E+01 0.244E+01 0.379E+01 0.602E-05 0.209E-04 -.193E-03 ----------------------------------------------------------------------------------------------- 0.147E+02 0.466E+02 0.921E+02 -.128E-12 -.746E-13 0.132E-11 -.148E+02 -.466E+02 -.921E+02 0.144E-01 -.118E-01 -.814E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12228 -0.10801 15.12008 -0.039688 -0.011818 -0.009241 3.48295 4.84228 15.12008 -0.039688 -0.011818 -0.009241 6.88838 9.09880 21.19204 0.012802 0.014305 0.043342 3.28314 4.14850 21.19204 0.012802 0.014305 0.043342 3.14047 8.13532 18.86388 0.007721 0.002687 0.030892 3.86068 1.64411 12.58700 -0.012605 0.029081 0.011015 6.74571 3.18502 18.86388 0.007721 0.002687 0.030892 0.25544 6.59440 12.58700 -0.012605 0.029081 0.011015 0.78268 2.37777 18.70955 0.007173 -0.009885 -0.017916 6.41413 7.61385 12.38512 0.004309 -0.004625 0.017365 4.38792 7.32806 18.70955 0.007173 -0.009885 -0.017916 2.80890 2.66355 12.38512 0.004309 -0.004625 0.017365 3.20408 8.79540 20.26804 0.009292 0.003842 0.011640 3.86481 0.58304 11.61170 0.001117 -0.033565 0.008741 6.80932 3.84510 20.26804 0.009292 0.003842 0.011640 0.25957 5.53334 11.61170 0.001117 -0.033565 0.008741 3.03644 9.17144 17.86280 -0.001493 0.005486 0.011952 3.62592 1.01924 14.01174 -0.005110 -0.003680 0.008427 6.64168 4.22115 17.86280 -0.001493 0.005486 0.011952 0.02068 5.96953 14.01174 -0.005110 -0.003680 0.008427 1.97799 7.20350 18.88650 0.015689 0.002294 0.007809 5.20477 2.33746 12.69212 -0.032757 -0.001784 -0.002206 5.58323 2.25321 18.88650 0.015689 0.002294 0.007809 1.59954 7.28775 12.69212 -0.032757 -0.001784 -0.002206 1.29434 0.77979 16.38797 0.031285 -0.013833 0.035415 5.37520 8.90802 14.32608 0.013470 -0.031293 0.004678 4.89957 5.73009 16.38797 0.031285 -0.013833 0.035415 1.76996 3.95773 14.32608 0.013470 -0.031293 0.004678 2.09004 4.97089 16.85202 0.038157 0.010934 0.005048 4.84798 4.76500 13.69684 0.003172 0.018171 0.017592 5.69528 0.02060 16.85202 0.038157 0.010934 0.005048 1.24274 9.71530 13.69684 0.003172 0.018171 0.017592 0.55387 7.81892 15.82337 -0.058708 0.003919 -0.001512 6.62154 1.92933 14.73878 0.002642 -0.002823 -0.017117 4.15911 2.86862 15.82337 -0.058708 0.003919 -0.001512 3.01631 6.87962 14.73878 0.002642 -0.002823 -0.017117 1.16421 0.60640 20.58100 0.026288 -0.015026 -0.001963 1.29096 7.93168 21.93423 -0.015457 -0.011724 -0.019582 4.76944 5.55670 20.58100 0.026288 -0.015026 -0.001963 4.89619 2.98139 21.93423 -0.015457 -0.011724 -0.019582 1.68394 5.40623 20.77757 -0.013139 -0.016870 0.021484 1.97376 2.72398 22.07712 0.004514 -0.021170 -0.020869 5.28918 0.45593 20.77757 -0.013139 -0.016870 0.021484 5.57900 7.67428 22.07712 0.004514 -0.021170 -0.020869 3.41567 5.07407 23.13990 -0.012458 0.013729 0.000716 3.21103 3.22371 19.42972 0.016925 0.002974 0.023390 7.02090 0.12378 23.13990 -0.012458 0.013729 0.000716 6.81627 8.17400 19.42972 0.016925 0.002974 0.023390 1.02678 1.41626 17.07768 -0.016180 -0.018975 -0.005824 5.69291 8.38977 13.49169 0.028788 0.016906 -0.004059 4.63201 6.36656 17.07768 -0.016180 -0.018975 -0.005824 2.08767 3.43947 13.49169 0.028788 0.016906 -0.004059 1.95340 0.19355 16.81335 -0.017065 0.005241 -0.007491 4.69540 9.60068 14.05483 0.022156 0.015536 -0.008615 5.55864 5.14384 16.81335 -0.017065 0.005241 -0.007491 1.09016 4.65038 14.05483 0.022156 0.015536 -0.008615 1.37872 4.44239 16.43893 -0.032654 -0.009401 -0.018220 5.72539 5.23327 13.78610 0.015921 0.014322 0.003581 4.98396 9.39269 16.43893 -0.032654 -0.009401 -0.018220 2.12015 0.28298 13.78610 0.015921 0.014322 0.003581 1.71036 5.86980 16.92243 -0.018420 0.005504 -0.030177 4.98417 3.96647 13.11531 -0.000323 -0.019667 -0.006208 5.31559 0.91950 16.92243 -0.018420 0.005504 -0.030177 1.37894 8.91677 13.11531 -0.000323 -0.019667 -0.006208 1.51146 7.78668 15.57957 0.009718 -0.008076 -0.030387 6.06723 2.04231 13.85213 -0.007585 0.000124 0.004637 5.11670 2.83639 15.57957 0.009718 -0.008076 -0.030387 2.46199 6.99261 13.85213 -0.007585 0.000124 0.004637 0.19479 7.11549 15.16912 0.002362 -0.001480 0.021477 0.23270 2.44659 14.58411 0.004958 -0.001150 0.000993 3.80003 2.16520 15.16912 0.002362 -0.001480 0.021477 3.83794 7.39688 14.58411 0.004958 -0.001150 0.000993 0.97511 1.19890 19.77757 -0.018836 0.017202 -0.012742 1.19740 6.96926 21.72327 -0.003665 0.013596 -0.028202 4.58034 6.14919 19.77757 -0.018836 0.017202 -0.012742 4.80264 2.01896 21.72327 -0.003665 0.013596 -0.028202 1.98922 0.08519 20.34731 -0.040265 -0.012985 0.002825 2.08784 8.19168 21.38178 0.027732 0.019843 -0.008677 5.59446 5.03549 20.34731 -0.040265 -0.012985 0.002825 5.69308 3.24139 21.38178 0.027732 0.019843 -0.008677 0.88992 4.83487 20.52638 -0.010378 0.018351 0.020361 1.13282 3.02691 22.46064 0.043423 0.012477 -0.032576 4.49515 -0.11542 20.52638 -0.010378 0.018351 0.020361 4.73805 7.97721 22.46064 0.043423 0.012477 -0.032576 1.83988 6.02319 19.98843 -0.007105 -0.020104 -0.040867 1.71883 1.91434 21.53708 -0.003193 0.039371 0.026579 5.44512 1.07289 19.98843 -0.007105 -0.020104 -0.040867 5.32407 6.86464 21.53708 -0.003193 0.039371 0.026579 2.67915 5.50291 23.60976 -0.000721 -0.007202 -0.014480 2.41072 3.13921 18.86111 0.024218 -0.017357 0.010062 6.28438 0.55262 23.60976 -0.000721 -0.007202 -0.014480 6.01595 8.08950 18.86111 0.024218 -0.017357 0.010062 0.26409 -0.45529 23.77911 -0.002910 -0.009896 -0.014222 0.40665 7.85866 18.93763 -0.003119 0.018496 0.003131 3.86932 4.49500 23.77911 -0.002910 -0.009896 -0.014222 4.01188 2.90837 18.93763 -0.003119 0.018496 0.003131 ----------------------------------------------------------------------------------- total drift: -0.001292 -0.000499 0.004661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5721117615 eV energy without entropy= -504.5568596490 energy(sigma->0) = -504.56448571 d Force = 0.1504648E-02[ 0.126E-02, 0.175E-02] d Energy = 0.1512694E-02-0.805E-05 d Force =-0.6273693E+01[-0.627E+01,-0.628E+01] d Ewald =-0.6273693E+01 0.951E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001513 1 .order -0.001505 -0.001752 -0.001258 (g-gl).g = 0.724E-02 g.g = 0.696E-02 gl.gl = 0.964E-02 g(Force) = 0.696E-02 g(Stress)= 0.000E+00 ortho =-0.267E-03 gamma = 0.75094 trial = 0.25920 opt step = 0.91908 (harmonic = 0.91908) maximal distance =0.00576807 next E = -504.573705 (d E = -0.00311) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2232810E-02 (-0.1835797E+00) number of electron 319.9999978 magnetization augmentation part 24.2785872 magnetization free energy = -0.499359423204E+03 energy without entropy= -0.499343941625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3571042E-02 (-0.3788926E-02) number of electron 319.9999978 magnetization augmentation part 24.2834057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 1.0167 free energy = -0.499362994245E+03 energy without entropy= -0.499348808468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4836023E-03 (-0.9452872E-04) number of electron 319.9999978 magnetization augmentation part 24.2652992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 1.1020 0.3500 free energy = -0.499363477847E+03 energy without entropy= -0.499344774011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4933867E-03 (-0.6745848E-04) number of electron 319.9999978 magnetization augmentation part 24.2876321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.0014 1.0000 0.1929 free energy = -0.499362984461E+03 energy without entropy= -0.499350237516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2250608E-03 (-0.3963439E-04) number of electron 319.9999978 magnetization augmentation part 24.2806768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 2.2708 1.0331 1.0331 0.1940 free energy = -0.499362759400E+03 energy without entropy= -0.499347781737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4414553E-05 (-0.9522577E-05) number of electron 319.9999978 magnetization augmentation part 24.2806768 magnetization free energy = -0.499362763814E+03 energy without entropy= -0.499347615782E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5814 2 -41.5814 3 -44.5592 4 -44.5592 5 -99.8380 6 -96.0123 7 -99.8380 8 -96.0123 9 -79.5985 10 -75.7091 11 -79.5985 12 -75.7091 13 -79.8246 14 -75.3007 15 -79.8246 16 -75.3007 17 -79.1857 18 -76.1525 19 -79.1857 20 -76.1525 21 -79.5335 22 -75.9651 23 -79.5335 24 -75.9652 25 -78.3610 26 -77.0774 27 -78.3610 28 -77.0774 29 -78.6664 30 -76.5486 31 -78.6664 32 -76.5486 33 -77.5114 34 -77.3719 35 -77.5114 36 -77.3719 37 -80.5293 38 -80.6265 39 -80.5293 40 -80.6265 41 -80.4712 42 -80.7920 43 -80.4712 44 -80.7920 45 -81.7084 46 -79.8068 47 -81.7084 48 -79.8068 49 -42.2816 50 -39.6127 51 -42.2816 52 -39.6127 53 -42.0930 54 -40.1709 55 -42.0930 56 -40.1709 57 -42.3945 58 -39.8162 59 -42.3945 60 -39.8162 61 -42.4148 62 -39.7346 63 -42.4148 64 -39.7346 65 -41.2049 66 -39.6042 67 -41.2049 68 -39.6042 69 -40.2356 70 -41.1275 71 -40.2356 72 -41.1275 73 -43.3564 74 -44.1707 75 -43.3564 76 -44.1707 77 -43.7471 78 -43.8265 79 -43.7471 80 -43.8265 81 -43.5066 82 -44.8891 83 -43.5066 84 -44.8891 85 -43.4226 86 -43.7531 87 -43.4226 88 -43.7531 89 -45.5623 90 -43.1882 91 -45.5623 92 -43.1882 93 -45.4544 94 -43.0674 95 -45.4544 96 -43.0674 E-fermi : -1.8319 XC(G=0): -4.3224 alpha+bet : -3.1374 Fermi energy: -1.8318748627 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2528 2.00000 3 -26.3798 2.00000 4 -26.3727 2.00000 5 -25.5844 2.00000 6 -25.5299 2.00000 7 -25.3910 2.00000 8 -25.3511 2.00000 9 -25.1917 2.00000 10 -25.0085 2.00000 11 -24.9329 2.00000 12 -24.9041 2.00000 13 -24.4647 2.00000 14 -24.4571 2.00000 15 -24.4246 2.00000 16 -24.4045 2.00000 17 -24.1332 2.00000 18 -24.1093 2.00000 19 -24.1008 2.00000 20 -24.0738 2.00000 21 -23.9216 2.00000 22 -23.8062 2.00000 23 -23.4126 2.00000 24 -23.3995 2.00000 25 -23.1132 2.00000 26 -23.0974 2.00000 27 -22.1973 2.00000 28 -22.1920 2.00000 29 -21.8259 2.00000 30 -21.8247 2.00000 31 -21.6031 2.00000 32 -21.5187 2.00000 33 -21.2332 2.00000 34 -21.1407 2.00000 35 -20.3337 2.00000 36 -20.2877 2.00000 37 -20.2847 2.00000 38 -20.2529 2.00000 39 -20.1085 2.00000 40 -20.0301 2.00000 41 -14.6110 2.00000 42 -14.2722 2.00000 43 -14.2527 2.00000 44 -14.1796 2.00000 45 -13.6128 2.00000 46 -13.4595 2.00000 47 -13.2526 2.00000 48 -13.1754 2.00000 49 -13.1288 2.00000 50 -12.8394 2.00000 51 -12.7769 2.00000 52 -12.6421 2.00000 53 -12.5494 2.00000 54 -12.4931 2.00000 55 -11.8693 2.00000 56 -11.6964 2.00000 57 -11.5480 2.00000 58 -11.4463 2.00000 59 -11.3723 2.00000 60 -11.3330 2.00000 61 -11.2742 2.00000 62 -11.2041 2.00000 63 -11.1257 2.00000 64 -10.9696 2.00000 65 -10.8321 2.00000 66 -10.7644 2.00000 67 -10.6060 2.00000 68 -10.5785 2.00000 69 -10.4271 2.00000 70 -10.3233 2.00000 71 -10.1899 2.00000 72 -10.0748 2.00000 73 -10.0173 2.00000 74 -9.9577 2.00000 75 -9.9265 2.00000 76 -9.8934 2.00000 77 -9.8768 2.00000 78 -9.7696 2.00000 79 -9.6463 2.00000 80 -9.5798 2.00000 81 -9.5609 2.00000 82 -9.5020 2.00000 83 -9.4198 2.00000 84 -9.4074 2.00000 85 -9.1617 2.00000 86 -8.6731 2.00000 87 -8.6404 2.00000 88 -8.4832 2.00000 89 -8.4707 2.00000 90 -8.3630 2.00000 91 -8.3361 2.00000 92 -8.2830 2.00000 93 -8.2250 2.00000 94 -8.1765 2.00000 95 -8.1505 2.00000 96 -8.1230 2.00000 97 -8.0106 2.00000 98 -7.9722 2.00000 99 -7.8838 2.00000 100 -7.7990 2.00000 101 -7.7801 2.00000 102 -7.7615 2.00000 103 -7.7095 2.00000 104 -7.7047 2.00000 105 -7.6356 2.00000 106 -7.6266 2.00000 107 -7.6131 2.00000 108 -7.5474 2.00000 109 -7.5381 2.00000 110 -7.4930 2.00000 111 -7.4726 2.00000 112 -7.4633 2.00000 113 -7.4540 2.00000 114 -7.2374 2.00000 115 -7.1024 2.00000 116 -6.9556 2.00000 117 -6.7913 2.00000 118 -6.7679 2.00000 119 -6.7097 2.00000 120 -6.6904 2.00000 121 -6.6331 2.00000 122 -6.5994 2.00000 123 -6.5140 2.00000 124 -6.4277 2.00000 125 -6.2845 2.00000 126 -6.0836 2.00000 127 -6.0305 2.00000 128 -5.9609 2.00000 129 -5.8952 2.00000 130 -5.8943 2.00000 131 -5.8584 2.00000 132 -5.7740 2.00000 133 -5.4668 2.00000 134 -5.3962 2.00000 135 -5.2437 2.00000 136 -5.2265 2.00000 137 -5.0136 2.00000 138 -4.9616 2.00000 139 -4.8744 2.00000 140 -4.7233 2.00000 141 -4.5682 2.00000 142 -4.4484 2.00000 143 -4.4018 2.00000 144 -4.3182 2.00000 145 -4.2324 2.00000 146 -4.1753 2.00000 147 -3.9364 2.00000 148 -3.9072 2.00000 149 -3.7754 2.00000 150 -3.7740 2.00000 151 -3.6784 2.00000 152 -3.6713 2.00000 153 -3.4670 2.00000 154 -3.4032 2.00000 155 -2.4830 2.00000 156 -2.4023 2.00000 157 -2.1998 2.00000 158 -2.1146 2.00000 159 -1.9096 1.97201 160 -1.8779 1.80687 161 -1.8246 0.83616 162 -0.6133 0.00000 163 -0.0945 0.00000 164 -0.0386 0.00000 165 0.6529 0.00000 166 0.9940 0.00000 167 1.4383 0.00000 168 1.5486 0.00000 169 1.7126 0.00000 170 1.8243 0.00000 171 2.0421 0.00000 172 2.1458 0.00000 173 2.4016 0.00000 174 2.4691 0.00000 175 2.6632 0.00000 176 2.6714 0.00000 177 2.7916 0.00000 178 2.8632 0.00000 179 2.9983 0.00000 180 3.0651 0.00000 181 3.0777 0.00000 182 3.1740 0.00000 183 3.1873 0.00000 184 3.3447 0.00000 185 3.3581 0.00000 186 3.5014 0.00000 187 3.5154 0.00000 188 3.5966 0.00000 189 3.6269 0.00000 190 3.7899 0.00000 191 3.8032 0.00000 192 4.0053 0.00000 193 4.0272 0.00000 194 4.1490 0.00000 195 4.1969 0.00000 196 4.2309 0.00000 197 4.2777 0.00000 198 4.3718 0.00000 199 4.4853 0.00000 200 4.5404 0.00000 201 4.6245 0.00000 202 4.7220 0.00000 203 4.9289 0.00000 204 4.9295 0.00000 205 4.9798 0.00000 206 5.0266 0.00000 207 5.0962 0.00000 208 5.2077 0.00000 209 5.3235 0.00000 210 5.3499 0.00000 211 5.3802 0.00000 212 5.3860 0.00000 213 5.4778 0.00000 214 5.5750 0.00000 215 5.5899 0.00000 216 5.6170 0.00000 217 5.6780 0.00000 218 5.7076 0.00000 219 5.7835 0.00000 220 5.8289 0.00000 221 5.8526 0.00000 222 5.9282 0.00000 223 5.9405 0.00000 224 5.9787 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2632 2.00000 2 -28.2548 2.00000 3 -26.3779 2.00000 4 -26.3743 2.00000 5 -25.5719 2.00000 6 -25.5448 2.00000 7 -25.3829 2.00000 8 -25.3631 2.00000 9 -25.1495 2.00000 10 -25.0550 2.00000 11 -24.9368 2.00000 12 -24.9224 2.00000 13 -24.5131 2.00000 14 -24.5061 2.00000 15 -24.4189 2.00000 16 -24.4088 2.00000 17 -24.1693 2.00000 18 -24.1649 2.00000 19 -24.0002 2.00000 20 -23.9749 2.00000 21 -23.8788 2.00000 22 -23.8070 2.00000 23 -23.4129 2.00000 24 -23.4063 2.00000 25 -23.1078 2.00000 26 -23.0997 2.00000 27 -22.1937 2.00000 28 -22.1907 2.00000 29 -21.8523 2.00000 30 -21.8508 2.00000 31 -21.5599 2.00000 32 -21.5169 2.00000 33 -21.2058 2.00000 34 -21.1624 2.00000 35 -20.3238 2.00000 36 -20.2960 2.00000 37 -20.2822 2.00000 38 -20.2715 2.00000 39 -20.0838 2.00000 40 -20.0444 2.00000 41 -14.5902 2.00000 42 -14.4077 2.00000 43 -14.2645 2.00000 44 -14.2569 2.00000 45 -13.6076 2.00000 46 -13.5184 2.00000 47 -13.2476 2.00000 48 -13.1912 2.00000 49 -12.9772 2.00000 50 -12.9570 2.00000 51 -12.8508 2.00000 52 -12.7484 2.00000 53 -12.5290 2.00000 54 -12.3614 2.00000 55 -11.8213 2.00000 56 -11.7773 2.00000 57 -11.4772 2.00000 58 -11.4482 2.00000 59 -11.2599 2.00000 60 -11.2366 2.00000 61 -11.1628 2.00000 62 -11.1422 2.00000 63 -11.0396 2.00000 64 -10.9343 2.00000 65 -10.8201 2.00000 66 -10.7137 2.00000 67 -10.6618 2.00000 68 -10.5891 2.00000 69 -10.4589 2.00000 70 -10.3992 2.00000 71 -10.1320 2.00000 72 -10.0375 2.00000 73 -9.9867 2.00000 74 -9.9655 2.00000 75 -9.9444 2.00000 76 -9.8888 2.00000 77 -9.7893 2.00000 78 -9.7678 2.00000 79 -9.7243 2.00000 80 -9.6722 2.00000 81 -9.5275 2.00000 82 -9.4615 2.00000 83 -9.4345 2.00000 84 -9.3651 2.00000 85 -9.1275 2.00000 86 -8.8364 2.00000 87 -8.6023 2.00000 88 -8.4959 2.00000 89 -8.4717 2.00000 90 -8.3869 2.00000 91 -8.3470 2.00000 92 -8.3066 2.00000 93 -8.2083 2.00000 94 -8.1872 2.00000 95 -8.0917 2.00000 96 -8.0696 2.00000 97 -7.9665 2.00000 98 -7.9484 2.00000 99 -7.9208 2.00000 100 -7.8947 2.00000 101 -7.8295 2.00000 102 -7.8244 2.00000 103 -7.7604 2.00000 104 -7.7235 2.00000 105 -7.6988 2.00000 106 -7.5996 2.00000 107 -7.5938 2.00000 108 -7.5577 2.00000 109 -7.5222 2.00000 110 -7.5207 2.00000 111 -7.4554 2.00000 112 -7.4380 2.00000 113 -7.4097 2.00000 114 -7.3528 2.00000 115 -7.0181 2.00000 116 -6.9852 2.00000 117 -6.7908 2.00000 118 -6.7714 2.00000 119 -6.6884 2.00000 120 -6.6609 2.00000 121 -6.6532 2.00000 122 -6.6192 2.00000 123 -6.3965 2.00000 124 -6.3933 2.00000 125 -6.2442 2.00000 126 -6.1251 2.00000 127 -6.0851 2.00000 128 -6.0731 2.00000 129 -5.9024 2.00000 130 -5.8972 2.00000 131 -5.8716 2.00000 132 -5.8716 2.00000 133 -5.4991 2.00000 134 -5.4448 2.00000 135 -5.2295 2.00000 136 -5.2079 2.00000 137 -5.0052 2.00000 138 -4.9847 2.00000 139 -4.8667 2.00000 140 -4.7953 2.00000 141 -4.5269 2.00000 142 -4.4798 2.00000 143 -4.3467 2.00000 144 -4.3049 2.00000 145 -4.2420 2.00000 146 -4.2334 2.00000 147 -3.9272 2.00000 148 -3.9258 2.00000 149 -3.7643 2.00000 150 -3.7534 2.00000 151 -3.6919 2.00000 152 -3.6905 2.00000 153 -3.4411 2.00000 154 -3.4080 2.00000 155 -2.4546 2.00000 156 -2.4153 2.00000 157 -2.1749 2.00000 158 -2.1332 2.00000 159 -1.9078 1.96819 160 -1.8919 1.91066 161 -1.4802 0.00000 162 -0.7216 0.00000 163 -0.0618 0.00000 164 0.2374 0.00000 165 0.4117 0.00000 166 0.8653 0.00000 167 1.1047 0.00000 168 1.4818 0.00000 169 1.5714 0.00000 170 1.8667 0.00000 171 2.1382 0.00000 172 2.3125 0.00000 173 2.3958 0.00000 174 2.5332 0.00000 175 2.6433 0.00000 176 2.7277 0.00000 177 2.8457 0.00000 178 2.8732 0.00000 179 3.0957 0.00000 180 3.1408 0.00000 181 3.2347 0.00000 182 3.2713 0.00000 183 3.3291 0.00000 184 3.3557 0.00000 185 3.3789 0.00000 186 3.4028 0.00000 187 3.5326 0.00000 188 3.6616 0.00000 189 3.7830 0.00000 190 3.8217 0.00000 191 3.8292 0.00000 192 3.9247 0.00000 193 4.0374 0.00000 194 4.1082 0.00000 195 4.1525 0.00000 196 4.3332 0.00000 197 4.4629 0.00000 198 4.4825 0.00000 199 4.5216 0.00000 200 4.5826 0.00000 201 4.6501 0.00000 202 4.7182 0.00000 203 4.7839 0.00000 204 4.8299 0.00000 205 4.8382 0.00000 206 4.9948 0.00000 207 5.0503 0.00000 208 5.1531 0.00000 209 5.1771 0.00000 210 5.2524 0.00000 211 5.3818 0.00000 212 5.4198 0.00000 213 5.4642 0.00000 214 5.4894 0.00000 215 5.5607 0.00000 216 5.5919 0.00000 217 5.6584 0.00000 218 5.7732 0.00000 219 5.7903 0.00000 220 5.7975 0.00000 221 5.8958 0.00000 222 5.9102 0.00000 223 5.9697 0.00000 224 6.0736 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2612 2.00000 2 -28.2612 2.00000 3 -26.3763 2.00000 4 -26.3763 2.00000 5 -25.5539 2.00000 6 -25.5539 2.00000 7 -25.3944 2.00000 8 -25.3944 2.00000 9 -25.0637 2.00000 10 -25.0637 2.00000 11 -24.9372 2.00000 12 -24.9372 2.00000 13 -24.4616 2.00000 14 -24.4616 2.00000 15 -24.4146 2.00000 16 -24.4146 2.00000 17 -24.1281 2.00000 18 -24.1281 2.00000 19 -24.0843 2.00000 20 -24.0843 2.00000 21 -23.8560 2.00000 22 -23.8560 2.00000 23 -23.4064 2.00000 24 -23.4064 2.00000 25 -23.1060 2.00000 26 -23.1060 2.00000 27 -22.1948 2.00000 28 -22.1948 2.00000 29 -21.8260 2.00000 30 -21.8260 2.00000 31 -21.5594 2.00000 32 -21.5594 2.00000 33 -21.1906 2.00000 34 -21.1906 2.00000 35 -20.3069 2.00000 36 -20.3069 2.00000 37 -20.2682 2.00000 38 -20.2682 2.00000 39 -20.0705 2.00000 40 -20.0705 2.00000 41 -14.4517 2.00000 42 -14.4517 2.00000 43 -14.2611 2.00000 44 -14.2611 2.00000 45 -13.3786 2.00000 46 -13.3786 2.00000 47 -13.2758 2.00000 48 -13.2758 2.00000 49 -12.9905 2.00000 50 -12.9905 2.00000 51 -12.7422 2.00000 52 -12.7422 2.00000 53 -12.5917 2.00000 54 -12.5917 2.00000 55 -11.6663 2.00000 56 -11.6663 2.00000 57 -11.5263 2.00000 58 -11.5263 2.00000 59 -11.3409 2.00000 60 -11.3409 2.00000 61 -11.2259 2.00000 62 -11.2259 2.00000 63 -11.0598 2.00000 64 -11.0598 2.00000 65 -10.7711 2.00000 66 -10.7711 2.00000 67 -10.6135 2.00000 68 -10.6135 2.00000 69 -10.5288 2.00000 70 -10.5288 2.00000 71 -10.0897 2.00000 72 -10.0897 2.00000 73 -9.9916 2.00000 74 -9.9915 2.00000 75 -9.8681 2.00000 76 -9.8681 2.00000 77 -9.6806 2.00000 78 -9.6806 2.00000 79 -9.6386 2.00000 80 -9.6386 2.00000 81 -9.5675 2.00000 82 -9.5675 2.00000 83 -9.4708 2.00000 84 -9.4708 2.00000 85 -8.9761 2.00000 86 -8.9761 2.00000 87 -8.5138 2.00000 88 -8.5138 2.00000 89 -8.3991 2.00000 90 -8.3991 2.00000 91 -8.2984 2.00000 92 -8.2984 2.00000 93 -8.2401 2.00000 94 -8.2401 2.00000 95 -8.0942 2.00000 96 -8.0942 2.00000 97 -7.9864 2.00000 98 -7.9864 2.00000 99 -7.8525 2.00000 100 -7.8525 2.00000 101 -7.7869 2.00000 102 -7.7869 2.00000 103 -7.6521 2.00000 104 -7.6521 2.00000 105 -7.6016 2.00000 106 -7.6016 2.00000 107 -7.5591 2.00000 108 -7.5591 2.00000 109 -7.5399 2.00000 110 -7.5399 2.00000 111 -7.5040 2.00000 112 -7.5040 2.00000 113 -7.3584 2.00000 114 -7.3584 2.00000 115 -7.0813 2.00000 116 -7.0813 2.00000 117 -6.8393 2.00000 118 -6.8393 2.00000 119 -6.6582 2.00000 120 -6.6582 2.00000 121 -6.6205 2.00000 122 -6.6205 2.00000 123 -6.4423 2.00000 124 -6.4423 2.00000 125 -6.1340 2.00000 126 -6.1340 2.00000 127 -6.0250 2.00000 128 -6.0250 2.00000 129 -5.9008 2.00000 130 -5.9008 2.00000 131 -5.8166 2.00000 132 -5.8166 2.00000 133 -5.4159 2.00000 134 -5.4159 2.00000 135 -5.2439 2.00000 136 -5.2439 2.00000 137 -4.9858 2.00000 138 -4.9858 2.00000 139 -4.7843 2.00000 140 -4.7843 2.00000 141 -4.5017 2.00000 142 -4.5017 2.00000 143 -4.3542 2.00000 144 -4.3542 2.00000 145 -4.2393 2.00000 146 -4.2393 2.00000 147 -3.9227 2.00000 148 -3.9227 2.00000 149 -3.7451 2.00000 150 -3.7451 2.00000 151 -3.7088 2.00000 152 -3.7088 2.00000 153 -3.4293 2.00000 154 -3.4293 2.00000 155 -2.4375 2.00000 156 -2.4375 2.00000 157 -2.1568 2.00000 158 -2.1567 2.00000 159 -1.8970 1.93463 160 -1.8970 1.93456 161 -1.4264 0.00000 162 -1.4264 0.00000 163 0.3087 0.00000 164 0.3087 0.00000 165 1.0453 0.00000 166 1.0453 0.00000 167 1.1331 0.00000 168 1.1331 0.00000 169 1.6292 0.00000 170 1.6292 0.00000 171 1.9430 0.00000 172 1.9430 0.00000 173 2.4193 0.00000 174 2.4193 0.00000 175 2.7639 0.00000 176 2.7639 0.00000 177 2.9203 0.00000 178 2.9203 0.00000 179 3.1320 0.00000 180 3.1320 0.00000 181 3.1846 0.00000 182 3.1846 0.00000 183 3.2756 0.00000 184 3.2756 0.00000 185 3.4052 0.00000 186 3.4052 0.00000 187 3.6085 0.00000 188 3.6085 0.00000 189 3.7219 0.00000 190 3.7219 0.00000 191 3.9479 0.00000 192 3.9479 0.00000 193 4.2313 0.00000 194 4.2313 0.00000 195 4.2651 0.00000 196 4.2651 0.00000 197 4.3743 0.00000 198 4.3743 0.00000 199 4.4377 0.00000 200 4.4377 0.00000 201 4.7048 0.00000 202 4.7048 0.00000 203 4.7897 0.00000 204 4.7897 0.00000 205 4.9345 0.00000 206 4.9345 0.00000 207 5.0171 0.00000 208 5.0172 0.00000 209 5.0969 0.00000 210 5.0969 0.00000 211 5.2965 0.00000 212 5.2965 0.00000 213 5.4388 0.00000 214 5.4388 0.00000 215 5.6168 0.00000 216 5.6168 0.00000 217 5.6856 0.00000 218 5.6856 0.00000 219 5.7032 0.00000 220 5.7032 0.00000 221 5.8335 0.00000 222 5.8335 0.00000 223 5.9067 0.00000 224 5.9067 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2600 2.00000 2 -28.2580 2.00000 3 -26.3763 2.00000 4 -26.3758 2.00000 5 -25.5650 2.00000 6 -25.5349 2.00000 7 -25.4036 2.00000 8 -25.3986 2.00000 9 -25.0592 2.00000 10 -25.0561 2.00000 11 -24.9668 2.00000 12 -24.9351 2.00000 13 -24.5191 2.00000 14 -24.5127 2.00000 15 -24.4142 2.00000 16 -24.4134 2.00000 17 -24.1710 2.00000 18 -24.1645 2.00000 19 -24.0081 2.00000 20 -23.9588 2.00000 21 -23.8728 2.00000 22 -23.8144 2.00000 23 -23.4098 2.00000 24 -23.4091 2.00000 25 -23.1110 2.00000 26 -23.0969 2.00000 27 -22.1928 2.00000 28 -22.1918 2.00000 29 -21.8597 2.00000 30 -21.8477 2.00000 31 -21.5510 2.00000 32 -21.5149 2.00000 33 -21.2164 2.00000 34 -21.1584 2.00000 35 -20.3264 2.00000 36 -20.2971 2.00000 37 -20.2779 2.00000 38 -20.2728 2.00000 39 -20.0837 2.00000 40 -20.0437 2.00000 41 -14.5484 2.00000 42 -14.4834 2.00000 43 -14.2672 2.00000 44 -14.2554 2.00000 45 -13.5419 2.00000 46 -13.3628 2.00000 47 -13.2683 2.00000 48 -13.2617 2.00000 49 -13.0508 2.00000 50 -13.0105 2.00000 51 -12.8332 2.00000 52 -12.7707 2.00000 53 -12.5498 2.00000 54 -12.4092 2.00000 55 -11.6927 2.00000 56 -11.6311 2.00000 57 -11.5117 2.00000 58 -11.5113 2.00000 59 -11.3453 2.00000 60 -11.2131 2.00000 61 -11.1880 2.00000 62 -11.1218 2.00000 63 -10.9780 2.00000 64 -10.9766 2.00000 65 -10.8153 2.00000 66 -10.7253 2.00000 67 -10.7028 2.00000 68 -10.5894 2.00000 69 -10.4757 2.00000 70 -10.4381 2.00000 71 -10.0642 2.00000 72 -10.0212 2.00000 73 -9.9852 2.00000 74 -9.9540 2.00000 75 -9.9262 2.00000 76 -9.9021 2.00000 77 -9.7946 2.00000 78 -9.7159 2.00000 79 -9.7075 2.00000 80 -9.6025 2.00000 81 -9.5799 2.00000 82 -9.5047 2.00000 83 -9.4490 2.00000 84 -9.3807 2.00000 85 -9.0449 2.00000 86 -9.0387 2.00000 87 -8.6033 2.00000 88 -8.5005 2.00000 89 -8.4181 2.00000 90 -8.4011 2.00000 91 -8.3877 2.00000 92 -8.3054 2.00000 93 -8.1759 2.00000 94 -8.1455 2.00000 95 -8.1368 2.00000 96 -8.0549 2.00000 97 -8.0068 2.00000 98 -7.9735 2.00000 99 -7.9201 2.00000 100 -7.8820 2.00000 101 -7.8043 2.00000 102 -7.7580 2.00000 103 -7.7034 2.00000 104 -7.6731 2.00000 105 -7.6225 2.00000 106 -7.6207 2.00000 107 -7.5710 2.00000 108 -7.5648 2.00000 109 -7.5231 2.00000 110 -7.5131 2.00000 111 -7.4662 2.00000 112 -7.4458 2.00000 113 -7.4076 2.00000 114 -7.3628 2.00000 115 -7.1271 2.00000 116 -7.0635 2.00000 117 -6.8714 2.00000 118 -6.7856 2.00000 119 -6.6637 2.00000 120 -6.6462 2.00000 121 -6.6281 2.00000 122 -6.5627 2.00000 123 -6.4596 2.00000 124 -6.2906 2.00000 125 -6.2150 2.00000 126 -6.1603 2.00000 127 -6.1249 2.00000 128 -6.0764 2.00000 129 -5.9166 2.00000 130 -5.8978 2.00000 131 -5.8672 2.00000 132 -5.8637 2.00000 133 -5.5249 2.00000 134 -5.4009 2.00000 135 -5.2109 2.00000 136 -5.2080 2.00000 137 -4.9940 2.00000 138 -4.9823 2.00000 139 -4.8522 2.00000 140 -4.8278 2.00000 141 -4.5253 2.00000 142 -4.4773 2.00000 143 -4.3649 2.00000 144 -4.3091 2.00000 145 -4.2411 2.00000 146 -4.2174 2.00000 147 -3.9344 2.00000 148 -3.9139 2.00000 149 -3.7839 2.00000 150 -3.7356 2.00000 151 -3.7208 2.00000 152 -3.6854 2.00000 153 -3.4275 2.00000 154 -3.4095 2.00000 155 -2.4707 2.00000 156 -2.4092 2.00000 157 -2.1751 2.00000 158 -2.1256 2.00000 159 -1.8993 1.94341 160 -1.8973 1.93562 161 -1.1719 0.00000 162 -1.1175 0.00000 163 -0.1551 0.00000 164 0.0180 0.00000 165 0.7625 0.00000 166 0.9656 0.00000 167 1.2853 0.00000 168 1.5820 0.00000 169 1.7700 0.00000 170 1.8470 0.00000 171 1.9948 0.00000 172 2.0471 0.00000 173 2.5042 0.00000 174 2.5255 0.00000 175 2.5917 0.00000 176 2.7411 0.00000 177 2.8025 0.00000 178 2.8580 0.00000 179 3.0055 0.00000 180 3.0562 0.00000 181 3.2091 0.00000 182 3.2554 0.00000 183 3.2984 0.00000 184 3.3549 0.00000 185 3.3978 0.00000 186 3.4208 0.00000 187 3.5588 0.00000 188 3.6128 0.00000 189 3.6624 0.00000 190 3.7445 0.00000 191 3.8531 0.00000 192 3.8845 0.00000 193 4.0393 0.00000 194 4.1911 0.00000 195 4.2925 0.00000 196 4.3234 0.00000 197 4.3957 0.00000 198 4.4747 0.00000 199 4.5113 0.00000 200 4.5322 0.00000 201 4.7059 0.00000 202 4.7976 0.00000 203 4.8179 0.00000 204 4.9047 0.00000 205 4.9582 0.00000 206 5.0105 0.00000 207 5.0514 0.00000 208 5.0964 0.00000 209 5.2301 0.00000 210 5.2730 0.00000 211 5.3524 0.00000 212 5.3684 0.00000 213 5.4738 0.00000 214 5.4912 0.00000 215 5.5308 0.00000 216 5.5926 0.00000 217 5.6633 0.00000 218 5.6635 0.00000 219 5.7379 0.00000 220 5.7818 0.00000 221 5.8002 0.00000 222 5.8828 0.00000 223 5.9209 0.00000 224 5.9552 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.963 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.347 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.346 -0.001 -0.004 10.347 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.346 -0.001 0.003 14.565 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.004 -0.040 0.025 -0.001 0.005 -0.004 0.009 0.010 -0.009 -0.016 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 0.000 0.001 0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.010 0.025 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.001 -0.001 -0.008 0.000 -0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.009 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.018 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289248 Edisp (eV): -5.21090 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78663.89678 78834.87162-85345.53976 -314.85400 558.54736 112.90990 Hartree 83477.23488 83730.23770-77771.97091 -122.91540 260.88781 87.99135 E(xc) -1469.81735 -1470.19048 -1472.60590 -1.06299 1.59305 0.18660 Local ************************158779.30015 389.69851 -745.05831 -201.65151 n-local -844.16762 -838.33149 -852.40279 -2.13913 2.08039 0.81696 augment 206.53134 211.06825 218.26602 3.04513 -4.96080 0.16043 Kinetic 6059.59499 6111.57303 6234.18615 47.59283 -72.98203 0.06695 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68173 -6.74869 -5.81970 0.03697 0.16673 -0.05464 ------------------------------------------------------------------------------------- Total 1.95907 -3.35237 -3.84809 -0.59808 0.27421 0.42604 in kB 1.69107 -2.89377 -3.32168 -0.51626 0.23670 0.36776 external pressure = -1.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.391E+01 -.806E+00 0.148E+03 -.304E+01 0.990E+00 -.149E+03 -.898E+00 -.178E+00 0.136E+01 -.464E-04 -.249E-03 0.143E-02 0.391E+01 -.806E+00 0.148E+03 -.304E+01 0.990E+00 -.149E+03 -.898E+00 -.178E+00 0.136E+01 -.349E-04 -.313E-03 0.142E-02 0.298E+01 -.191E+01 -.279E+03 -.325E+01 0.142E+01 0.278E+03 0.290E+00 0.536E+00 0.132E+01 0.655E-04 -.410E-03 0.251E-02 0.298E+01 -.191E+01 -.279E+03 -.325E+01 0.142E+01 0.278E+03 0.290E+00 0.536E+00 0.132E+01 0.656E-04 -.411E-03 0.251E-02 -.394E+01 -.124E+02 -.288E+03 0.306E+01 0.139E+02 0.283E+03 0.879E+00 -.155E+01 0.545E+01 -.476E-03 -.138E-04 0.336E-02 0.432E+01 0.714E+01 0.993E+03 -.593E+01 -.953E+01 -.999E+03 0.160E+01 0.226E+01 0.620E+01 -.271E-02 -.144E-02 0.533E-02 -.394E+01 -.124E+02 -.288E+03 0.306E+01 0.139E+02 0.283E+03 0.879E+00 -.155E+01 0.545E+01 -.478E-03 -.231E-04 0.335E-02 0.432E+01 0.714E+01 0.993E+03 -.593E+01 -.953E+01 -.999E+03 0.160E+01 0.226E+01 0.620E+01 -.272E-02 -.143E-02 0.579E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.800E+01 0.305E-02 -.333E-02 0.279E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.317E+02 -.295E+02 0.145E+02 -.562E-02 -.339E-02 0.707E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.800E+01 0.305E-02 -.333E-02 0.280E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.317E+02 -.295E+02 0.145E+02 -.536E-02 -.380E-02 0.702E-02 -.333E+02 -.102E+03 -.824E+03 0.369E+02 0.115E+03 0.856E+03 -.361E+01 -.130E+02 -.318E+02 0.280E-02 0.194E-02 0.868E-02 -.180E+01 0.220E+03 0.127E+04 0.202E+01 -.258E+03 -.131E+04 -.210E+00 0.389E+02 0.370E+02 -.211E-02 -.129E-01 0.202E-02 -.333E+02 -.102E+03 -.824E+03 0.369E+02 0.115E+03 0.856E+03 -.361E+01 -.130E+02 -.318E+02 0.280E-02 0.194E-02 0.868E-02 -.180E+01 0.220E+03 0.127E+04 0.202E+01 -.258E+03 -.131E+04 -.210E+00 0.389E+02 0.370E+02 -.211E-02 -.133E-01 0.185E-02 0.539E+01 -.185E+03 0.854E+02 -.683E+01 0.221E+03 -.120E+03 0.142E+01 -.361E+02 0.351E+02 0.543E-02 0.427E-02 -.879E-04 0.577E+02 0.111E+03 0.501E+03 -.635E+02 -.125E+03 -.471E+03 0.583E+01 0.140E+02 -.298E+02 -.267E-02 0.230E-04 0.648E-02 0.539E+01 -.185E+03 0.854E+02 -.683E+01 0.221E+03 -.120E+03 0.142E+01 -.361E+02 0.351E+02 0.543E-02 0.424E-02 -.922E-04 0.577E+02 0.111E+03 0.501E+03 -.635E+02 -.125E+03 -.471E+03 0.583E+01 0.140E+02 -.298E+02 -.274E-02 -.224E-03 0.695E-02 0.176E+03 0.145E+03 -.261E+03 -.208E+03 -.172E+03 0.257E+03 0.328E+02 0.272E+02 0.467E+01 -.387E-03 0.205E-02 0.375E-02 -.246E+03 -.926E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.355E+02 -.181E+02 0.678E+01 -.206E-02 0.130E-02 0.157E-02 0.176E+03 0.145E+03 -.261E+03 -.208E+03 -.172E+03 0.257E+03 0.328E+02 0.272E+02 0.467E+01 -.389E-03 0.205E-02 0.373E-02 -.246E+03 -.926E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.355E+02 -.181E+02 0.678E+01 -.175E-02 0.156E-02 0.170E-02 -.209E+02 -.224E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.850E+01 -.124E+01 0.388E+02 -.209E-02 0.854E-03 0.931E-02 0.233E+02 0.376E+02 0.579E+03 -.164E+02 -.476E+02 -.553E+03 -.695E+01 0.101E+02 -.267E+02 0.343E-02 -.917E-02 0.281E-02 -.209E+02 -.224E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.850E+01 -.124E+01 0.388E+02 -.210E-02 0.792E-03 0.935E-02 0.233E+02 0.376E+02 0.579E+03 -.164E+02 -.476E+02 -.553E+03 -.695E+01 0.101E+02 -.267E+02 0.359E-02 -.949E-02 0.275E-02 -.335E+02 0.311E+02 0.623E+02 0.712E+02 -.448E+02 -.459E+02 -.376E+02 0.137E+02 -.165E+02 -.102E-01 0.699E-02 -.256E-02 0.519E+02 -.590E+02 0.783E+03 -.780E+02 0.702E+02 -.776E+03 0.261E+02 -.112E+02 -.706E+01 0.388E-02 0.287E-02 0.119E-01 -.335E+02 0.311E+02 0.623E+02 0.712E+02 -.448E+02 -.459E+02 -.376E+02 0.137E+02 -.165E+02 -.102E-01 0.705E-02 -.258E-02 0.519E+02 -.590E+02 0.783E+03 -.780E+02 0.702E+02 -.776E+03 0.261E+02 -.112E+02 -.706E+01 0.401E-02 0.332E-02 0.119E-01 0.485E+02 -.235E+02 0.192E+03 -.692E+02 0.391E+02 -.164E+03 0.207E+02 -.156E+02 -.277E+02 -.591E-02 -.420E-02 0.864E-02 -.511E+02 -.655E+01 0.501E+03 0.358E+02 -.882E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 0.445E-02 -.763E-04 0.657E-02 0.485E+02 -.235E+02 0.192E+03 -.692E+02 0.391E+02 -.164E+03 0.207E+02 -.156E+02 -.277E+02 -.591E-02 -.425E-02 0.847E-02 -.511E+02 -.655E+01 0.501E+03 0.358E+02 -.882E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 0.456E-02 -.101E-03 0.676E-02 0.764E+01 -.191E+01 -.749E+03 -.243E+02 0.283E+01 0.776E+03 0.167E+02 -.962E+00 -.271E+02 0.619E-02 0.415E-02 -.886E-03 0.928E+01 0.387E+01 -.108E+04 -.259E+02 0.168E+02 0.110E+04 0.166E+02 -.207E+02 -.269E+02 0.199E-02 -.301E-03 0.702E-02 0.764E+01 -.191E+01 -.749E+03 -.243E+02 0.283E+01 0.776E+03 0.167E+02 -.962E+00 -.271E+02 0.619E-02 0.415E-02 -.884E-03 0.928E+01 0.387E+01 -.108E+04 -.259E+02 0.168E+02 0.110E+04 0.166E+02 -.207E+02 -.269E+02 0.199E-02 -.302E-03 0.702E-02 0.708E+01 0.343E+01 -.810E+03 0.694E+01 -.168E+01 0.838E+03 -.141E+02 -.181E+01 -.281E+02 -.245E-03 0.837E-02 0.679E-02 -.294E+02 0.133E+02 -.105E+04 0.658E+02 -.469E+01 0.106E+04 -.364E+02 -.869E+01 -.597E+01 0.982E-02 0.773E-03 0.760E-02 0.708E+01 0.343E+01 -.810E+03 0.694E+01 -.168E+01 0.838E+03 -.141E+02 -.181E+01 -.281E+02 -.245E-03 0.837E-02 0.678E-02 -.294E+02 0.133E+02 -.105E+04 0.658E+02 -.469E+01 0.106E+04 -.364E+02 -.869E+01 -.597E+01 0.982E-02 0.774E-03 0.760E-02 -.110E+02 -.409E+02 -.109E+04 0.238E+02 0.495E+02 0.105E+04 -.129E+02 -.853E+01 0.383E+02 0.137E-02 -.143E-01 0.139E-01 0.656E+01 -.222E+01 -.432E+03 -.611E+01 0.111E+02 0.459E+03 -.507E+00 -.884E+01 -.271E+02 0.121E-01 -.176E-02 0.639E-02 -.110E+02 -.409E+02 -.109E+04 0.238E+02 0.495E+02 0.105E+04 -.129E+02 -.853E+01 0.383E+02 0.137E-02 -.143E-01 0.139E-01 0.656E+01 -.222E+01 -.432E+03 -.611E+01 0.111E+02 0.459E+03 -.507E+00 -.884E+01 -.271E+02 0.121E-01 -.175E-02 0.640E-02 0.129E+02 -.444E+02 -.287E+02 -.152E+02 0.499E+02 0.344E+02 0.237E+01 -.548E+01 -.568E+01 0.238E-03 -.241E-03 0.383E-03 0.296E+01 0.182E+02 0.173E+03 -.106E+01 -.214E+02 -.178E+03 -.187E+01 0.314E+01 0.499E+01 -.275E-03 0.398E-04 0.150E-02 0.129E+02 -.444E+02 -.287E+02 -.152E+02 0.499E+02 0.344E+02 0.237E+01 -.548E+01 -.568E+01 0.237E-03 -.245E-03 0.388E-03 0.296E+01 0.182E+02 0.173E+03 -.106E+01 -.214E+02 -.178E+03 -.187E+01 0.314E+01 0.499E+01 -.212E-03 -.401E-04 0.145E-02 -.457E+02 0.330E+02 -.227E+01 0.513E+02 -.379E+02 0.566E+01 -.557E+01 0.498E+01 -.336E+01 -.187E-04 0.100E-03 0.675E-03 0.373E+02 -.210E+02 0.127E+03 -.421E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.183E+01 0.132E-04 -.311E-03 0.906E-03 -.457E+02 0.330E+02 -.227E+01 0.513E+02 -.379E+02 0.566E+01 -.557E+01 0.498E+01 -.336E+01 -.212E-04 0.909E-04 0.678E-03 0.373E+02 -.210E+02 0.127E+03 -.421E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.183E+01 0.321E-04 -.375E-03 0.940E-03 0.545E+02 0.437E+02 0.583E+02 -.604E+02 -.484E+02 -.618E+02 0.590E+01 0.468E+01 0.351E+01 -.392E-03 0.447E-03 0.224E-03 -.380E+02 -.221E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.642E+01 -.356E+01 -.698E+00 0.306E-04 0.241E-03 0.109E-02 0.545E+02 0.437E+02 0.583E+02 -.604E+02 -.484E+02 -.618E+02 0.590E+01 0.468E+01 0.351E+01 -.395E-03 0.460E-03 0.222E-03 -.380E+02 -.221E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.642E+01 -.356E+01 -.698E+00 0.686E-04 0.303E-03 0.105E-02 0.323E+02 -.634E+02 0.771E+01 -.355E+02 0.710E+02 -.707E+01 0.309E+01 -.764E+01 -.625E+00 -.387E-03 -.349E-04 0.104E-03 -.122E+02 0.269E+02 0.192E+03 0.131E+02 -.328E+02 -.196E+03 -.889E+00 0.593E+01 0.445E+01 0.355E-04 0.592E-04 0.579E-03 0.323E+02 -.634E+02 0.771E+01 -.355E+02 0.710E+02 -.707E+01 0.309E+01 -.764E+01 -.625E+00 -.390E-03 -.282E-04 0.949E-04 -.122E+02 0.269E+02 0.192E+03 0.131E+02 -.328E+02 -.196E+03 -.889E+00 0.593E+01 0.445E+01 0.709E-04 0.175E-03 0.585E-03 -.672E+02 -.649E+01 0.621E+02 0.749E+02 0.626E+01 -.640E+02 -.764E+01 0.211E+00 0.193E+01 -.259E-03 -.216E-03 0.110E-02 -.274E+01 -.276E+01 0.157E+03 -.540E-01 0.326E+01 -.162E+03 0.282E+01 -.495E+00 0.452E+01 0.156E-03 -.908E-04 0.570E-03 -.672E+02 -.649E+01 0.621E+02 0.749E+02 0.626E+01 -.640E+02 -.764E+01 0.211E+00 0.193E+01 -.266E-03 -.227E-03 0.107E-02 -.274E+01 -.276E+01 0.157E+03 -.540E-01 0.326E+01 -.162E+03 0.282E+01 -.495E+00 0.452E+01 0.212E-03 -.952E-04 0.638E-03 0.302E+02 0.347E+02 0.838E+02 -.327E+02 -.392E+02 -.879E+02 0.243E+01 0.452E+01 0.409E+01 -.218E-03 0.109E-03 0.138E-02 -.608E+02 -.389E+02 0.107E+03 0.676E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.121E+01 0.812E-03 0.327E-03 0.774E-03 0.302E+02 0.347E+02 0.838E+02 -.327E+02 -.392E+02 -.879E+02 0.243E+01 0.452E+01 0.409E+01 -.213E-03 0.111E-03 0.134E-02 -.608E+02 -.389E+02 0.107E+03 0.676E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.121E+01 0.818E-03 0.338E-03 0.796E-03 0.494E+01 -.173E+02 -.451E+02 -.627E+01 0.213E+02 0.397E+02 0.131E+01 -.399E+01 0.534E+01 0.357E-03 0.967E-04 0.375E-03 0.155E+02 0.685E+02 -.159E+03 -.163E+02 -.762E+02 0.157E+03 0.801E+00 0.765E+01 0.157E+01 0.286E-04 -.208E-03 0.113E-02 0.494E+01 -.173E+02 -.451E+02 -.627E+01 0.213E+02 0.397E+02 0.131E+01 -.399E+01 0.534E+01 0.357E-03 0.959E-04 0.376E-03 0.155E+02 0.685E+02 -.159E+03 -.163E+02 -.762E+02 0.157E+03 0.801E+00 0.765E+01 0.157E+01 0.286E-04 -.208E-03 0.113E-02 -.486E+02 0.137E+02 -.980E+02 0.545E+02 -.175E+02 0.964E+02 -.597E+01 0.377E+01 0.162E+01 0.381E-03 0.418E-04 0.579E-03 -.493E+02 -.140E+02 -.137E+03 0.551E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.389E+01 0.796E-04 -.144E-03 0.122E-02 -.486E+02 0.137E+02 -.980E+02 0.545E+02 -.175E+02 0.964E+02 -.597E+01 0.377E+01 0.162E+01 0.381E-03 0.409E-04 0.580E-03 -.493E+02 -.140E+02 -.137E+03 0.551E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.389E+01 0.796E-04 -.144E-03 0.122E-02 0.418E+02 0.199E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.550E+01 0.398E+01 0.164E+01 -.359E-03 0.152E-03 0.106E-02 0.707E+02 -.262E+02 -.215E+03 -.778E+02 0.289E+02 0.218E+03 0.715E+01 -.268E+01 -.332E+01 -.218E-03 0.698E-04 0.151E-02 0.418E+02 0.199E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.550E+01 0.398E+01 0.164E+01 -.359E-03 0.153E-03 0.106E-02 0.707E+02 -.262E+02 -.215E+03 -.778E+02 0.289E+02 0.218E+03 0.715E+01 -.268E+01 -.332E+01 -.218E-03 0.699E-04 0.151E-02 -.346E+01 -.196E+02 -.538E+02 0.456E+01 0.239E+02 0.483E+02 -.111E+01 -.423E+01 0.539E+01 -.191E-03 0.275E-03 0.121E-02 0.632E+01 0.478E+02 -.131E+03 -.801E+01 -.536E+02 0.127E+03 0.169E+01 0.584E+01 0.384E+01 0.361E-03 0.363E-04 0.107E-02 -.346E+01 -.196E+02 -.538E+02 0.456E+01 0.239E+02 0.483E+02 -.111E+01 -.423E+01 0.539E+01 -.191E-03 0.275E-03 0.120E-02 0.632E+01 0.478E+02 -.131E+03 -.801E+01 -.536E+02 0.127E+03 0.169E+01 0.584E+01 0.384E+01 0.361E-03 0.363E-04 0.107E-02 0.642E+02 -.408E+02 -.223E+03 -.705E+02 0.447E+02 0.227E+03 0.632E+01 -.390E+01 -.386E+01 -.313E-03 -.463E-03 0.138E-02 0.385E+02 0.275E+01 -.426E+01 -.449E+02 -.343E+01 -.263E+00 0.651E+01 0.657E+00 0.454E+01 0.269E-04 -.270E-03 0.193E-03 0.642E+02 -.408E+02 -.223E+03 -.705E+02 0.447E+02 0.227E+03 0.632E+01 -.390E+01 -.386E+01 -.313E-03 -.463E-03 0.138E-02 0.385E+02 0.275E+01 -.426E+01 -.449E+02 -.343E+01 -.263E+00 0.651E+01 0.657E+00 0.454E+01 0.266E-04 -.268E-03 0.195E-03 -.408E+02 0.456E+02 -.239E+03 0.449E+02 -.507E+02 0.244E+03 -.407E+01 0.507E+01 -.534E+01 -.157E-03 -.475E-04 0.598E-03 -.322E+02 0.197E+02 -.115E+02 0.385E+02 -.222E+02 0.764E+01 -.628E+01 0.243E+01 0.381E+01 0.963E-04 0.489E-04 0.774E-03 -.408E+02 0.456E+02 -.239E+03 0.449E+02 -.507E+02 0.244E+03 -.407E+01 0.507E+01 -.534E+01 -.157E-03 -.476E-04 0.598E-03 -.322E+02 0.197E+02 -.115E+02 0.385E+02 -.222E+02 0.764E+01 -.628E+01 0.243E+01 0.381E+01 0.964E-04 0.478E-04 0.771E-03 ----------------------------------------------------------------------------------------------- 0.145E+02 0.459E+02 0.926E+02 -.122E-11 0.604E-13 -.933E-13 -.145E+02 -.459E+02 -.929E+02 0.409E-01 -.367E-01 0.286E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12555 -0.11003 15.12162 -0.006096 0.008032 -0.020259 3.47968 4.84026 15.12162 -0.006096 0.008032 -0.020259 6.88888 9.09877 21.19225 0.021813 0.023103 0.032202 3.28365 4.14847 21.19225 0.021813 0.023103 0.032202 3.14176 8.13642 18.86272 0.009531 -0.039638 0.075720 3.85981 1.64493 12.58844 -0.007173 -0.127239 -0.064989 6.74699 3.18613 18.86272 0.009531 -0.039638 0.075720 0.25457 6.59522 12.58844 -0.007173 -0.127239 -0.064989 0.78391 2.37761 18.70917 -0.002409 0.010681 -0.024484 6.41267 7.61210 12.38621 -0.018331 0.028886 0.001216 4.38915 7.32791 18.70917 -0.002409 0.010681 -0.024484 2.80744 2.66180 12.38621 -0.018331 0.028886 0.001216 3.20617 8.79610 20.26836 0.005492 0.000517 -0.018352 3.86415 0.58018 11.61407 0.004237 0.054486 0.068894 6.81140 3.84581 20.26836 0.005492 0.000517 -0.018352 0.25891 5.53048 11.61407 0.004237 0.054486 0.068894 3.03934 9.17263 17.86191 -0.009124 0.011460 0.009595 3.62594 1.01928 14.01251 0.002699 0.002136 0.035455 6.64458 4.22233 17.86191 -0.009124 0.011460 0.009595 0.02070 5.96957 14.01251 0.002699 0.002136 0.035455 1.97885 7.20462 18.88591 0.040138 0.030999 -0.001253 5.20340 2.33809 12.69174 -0.012152 0.012430 0.007109 5.58409 2.25432 18.88591 0.040138 0.030999 -0.001253 1.59817 7.28838 12.69174 -0.012152 0.012430 0.007109 1.29318 0.77939 16.38996 -0.003905 0.004275 0.017553 5.37573 8.90575 14.32518 -0.014214 0.002891 0.029176 4.89842 5.72968 16.38996 -0.003905 0.004275 0.017553 1.77049 3.95546 14.32518 -0.014214 0.002891 0.029176 2.08645 4.97305 16.84980 0.022565 0.016379 -0.004771 4.84910 4.76456 13.69925 -0.036449 -0.011970 0.022008 5.69169 0.02275 16.84980 0.022565 0.016379 -0.004771 1.24387 9.71486 13.69925 -0.036449 -0.011970 0.022008 0.55268 7.81788 15.82499 -0.047125 0.016300 0.014067 6.62189 1.92908 14.73863 -0.032628 0.002292 -0.060744 4.15792 2.86759 15.82499 -0.047125 0.016300 0.014067 3.01666 6.87937 14.73863 -0.032628 0.002292 -0.060744 1.16639 0.60781 20.57875 0.039410 -0.047658 0.029257 1.29182 7.93191 21.93395 -0.006077 0.020098 -0.006705 4.77162 5.55810 20.57875 0.039410 -0.047658 0.029257 4.89705 2.98162 21.93395 -0.006077 0.020098 -0.006705 1.68391 5.40799 20.77791 -0.030507 -0.060573 0.048565 1.97692 2.72407 22.07710 -0.036914 -0.040908 -0.022097 5.28914 0.45770 20.77791 -0.030507 -0.060573 0.048565 5.58215 7.67437 22.07710 -0.036914 -0.040908 -0.022097 3.41511 5.07020 23.14095 -0.051119 0.055015 -0.008299 3.21363 3.22382 19.42992 -0.053911 0.008058 -0.004972 7.02035 0.11990 23.14095 -0.051119 0.055015 -0.008299 6.81886 8.17411 19.42992 -0.053911 0.008058 -0.004972 1.02148 1.41456 17.07967 -0.003182 -0.030745 -0.009979 5.69330 8.38875 13.49120 0.034022 0.001116 -0.026807 4.62672 6.36485 17.07967 -0.003182 -0.030745 -0.009979 2.08807 3.43846 13.49120 0.034022 0.001116 -0.026807 1.95215 0.19386 16.81500 0.000147 -0.005556 0.009297 4.69646 9.59942 14.05417 0.026079 0.006058 -0.008079 5.55738 5.14416 16.81500 0.000147 -0.005556 0.009297 1.09122 4.64912 14.05417 0.026079 0.006058 -0.008079 1.37735 4.44131 16.43684 -0.028900 -0.019870 -0.013189 5.72563 5.23329 13.79024 0.031497 0.011776 -0.007301 4.98258 9.39161 16.43684 -0.028900 -0.019870 -0.013189 2.12040 0.28299 13.79024 0.031497 0.011776 -0.007301 1.70244 5.87087 16.91288 -0.006311 0.010440 -0.022615 4.98351 3.96562 13.11667 0.011763 0.009698 0.008940 5.30768 0.92057 16.91288 -0.006311 0.010440 -0.022615 1.37828 8.91591 13.11667 0.011763 0.009698 0.008940 1.50966 7.78828 15.57849 0.014862 -0.007419 -0.027601 6.06630 2.04260 13.85059 0.015357 -0.005792 0.042617 5.11489 2.83798 15.57849 0.014862 -0.007419 -0.027601 2.46106 6.99289 13.85059 0.015357 -0.005792 0.042617 0.19440 7.11395 15.17203 -0.011208 -0.014983 0.002146 0.23268 2.44655 14.58296 0.007801 -0.005259 0.003356 3.79963 2.16365 15.17203 -0.011208 -0.014983 0.002146 3.83792 7.39685 14.58296 0.007801 -0.005259 0.003356 0.97773 1.20144 19.77697 -0.028338 0.028722 -0.033062 1.19881 6.96991 21.72375 -0.004737 -0.009115 -0.038373 4.58297 6.15174 19.77697 -0.028338 0.028722 -0.033062 4.80405 2.01962 21.72375 -0.004737 -0.009115 -0.038373 1.99072 0.08515 20.34373 -0.052694 -0.002523 0.014804 2.09032 8.19265 21.38409 0.017927 0.015193 -0.013575 5.59596 5.03544 20.34373 -0.052694 -0.002523 0.014804 5.69556 3.24236 21.38409 0.017927 0.015193 -0.013575 0.88976 4.83605 20.52586 -0.000341 0.022941 0.028805 1.13488 3.03060 22.45649 0.061689 0.009568 -0.036981 4.49499 -0.11425 20.52586 -0.000341 0.022941 0.028805 4.74012 7.98089 22.45649 0.061689 0.009568 -0.036981 1.83861 6.02381 19.98961 0.008828 0.007648 -0.073894 1.71999 1.91297 21.53876 0.012514 0.056447 0.028598 5.44385 1.07352 19.98961 0.008828 0.007648 -0.073894 5.32523 6.86327 21.53876 0.012514 0.056447 0.028598 2.68263 5.50653 23.61132 0.018461 -0.018757 -0.032253 2.41221 3.13720 18.86100 0.060919 -0.011399 0.043704 6.28787 0.55624 23.61132 0.018461 -0.018757 -0.032253 6.01744 8.08750 18.86100 0.060919 -0.011399 0.043704 0.25953 -0.46036 23.78056 0.019085 -0.035174 0.010212 0.40885 7.86182 18.93634 0.017010 0.006930 -0.002662 3.86476 4.48993 23.78056 0.019085 -0.035174 0.010212 4.01408 2.91153 18.93634 0.017010 0.006930 -0.002662 ----------------------------------------------------------------------------------- total drift: -0.004545 0.000628 0.006411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5736668941 eV energy without entropy= -504.5585188617 energy(sigma->0) = -504.56609288 d Force = 0.1539236E-02[-0.123E-03, 0.320E-02] d Energy = 0.1555133E-02-0.159E-04 d Force =-0.1594119E+02[-0.159E+02,-0.160E+02] d Ewald =-0.1594119E+02-0.670E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7759755E-03 (-0.1941011E-01) number of electron 319.9999979 magnetization augmentation part 24.2814816 magnetization free energy = -0.499363535375E+03 energy without entropy= -0.499348896996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5739391E-03 (-0.4208583E-03) number of electron 319.9999979 magnetization augmentation part 24.2720784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5298 0.5298 free energy = -0.499364109314E+03 energy without entropy= -0.499346965037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5793808E-04 (-0.3717558E-04) number of electron 319.9999979 magnetization augmentation part 24.2880182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6621 1.1195 0.2047 free energy = -0.499364167252E+03 energy without entropy= -0.499351621165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2726720E-03 (-0.1074349E-04) number of electron 319.9999979 magnetization augmentation part 24.2798581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.0679 0.9570 0.2016 free energy = -0.499363894580E+03 energy without entropy= -0.499348715921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6311486E-05 (-0.7730737E-05) number of electron 319.9999979 magnetization augmentation part 24.2798581 magnetization free energy = -0.499363900892E+03 energy without entropy= -0.499348729260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5799 2 -41.5799 3 -44.5599 4 -44.5599 5 -99.8360 6 -96.0111 7 -99.8360 8 -96.0115 9 -79.5966 10 -75.7064 11 -79.5966 12 -75.7053 13 -79.8234 14 -75.3035 15 -79.8234 16 -75.3049 17 -79.1801 18 -76.1492 19 -79.1801 20 -76.1493 21 -79.5341 22 -75.9617 23 -79.5341 24 -75.9627 25 -78.3577 26 -77.0758 27 -78.3577 28 -77.0757 29 -78.6654 30 -76.5445 31 -78.6654 32 -76.5445 33 -77.5105 34 -77.3693 35 -77.5105 36 -77.3693 37 -80.5263 38 -80.6264 39 -80.5263 40 -80.6264 41 -80.4706 42 -80.7935 43 -80.4706 44 -80.7935 45 -81.7107 46 -79.8053 47 -81.7107 48 -79.8053 49 -42.2802 50 -39.6101 51 -42.2802 52 -39.6100 53 -42.0917 54 -40.1704 55 -42.0917 56 -40.1704 57 -42.3881 58 -39.8100 59 -42.3881 60 -39.8100 61 -42.4114 62 -39.7283 63 -42.4114 64 -39.7284 65 -41.2000 66 -39.6013 67 -41.2000 68 -39.6015 69 -40.2361 70 -41.1231 71 -40.2360 72 -41.1232 73 -43.3491 74 -44.1703 75 -43.3491 76 -44.1703 77 -43.7484 78 -43.8251 79 -43.7484 80 -43.8251 81 -43.5068 82 -44.8946 83 -43.5068 84 -44.8946 85 -43.4192 86 -43.7586 87 -43.4192 88 -43.7586 89 -45.5693 90 -43.1895 91 -45.5693 92 -43.1895 93 -45.4538 94 -43.0645 95 -45.4538 96 -43.0645 E-fermi : -1.8325 XC(G=0): -4.3150 alpha+bet : -3.1374 Fermi energy: -1.8324869855 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2670 2.00000 2 -28.2502 2.00000 3 -26.3827 2.00000 4 -26.3756 2.00000 5 -25.5863 2.00000 6 -25.5329 2.00000 7 -25.3902 2.00000 8 -25.3517 2.00000 9 -25.1906 2.00000 10 -25.0070 2.00000 11 -24.9315 2.00000 12 -24.9031 2.00000 13 -24.4631 2.00000 14 -24.4559 2.00000 15 -24.4242 2.00000 16 -24.4041 2.00000 17 -24.1277 2.00000 18 -24.1054 2.00000 19 -24.0998 2.00000 20 -24.0735 2.00000 21 -23.9202 2.00000 22 -23.8056 2.00000 23 -23.4101 2.00000 24 -23.3970 2.00000 25 -23.1109 2.00000 26 -23.0950 2.00000 27 -22.1952 2.00000 28 -22.1900 2.00000 29 -21.8231 2.00000 30 -21.8217 2.00000 31 -21.6020 2.00000 32 -21.5178 2.00000 33 -21.2275 2.00000 34 -21.1347 2.00000 35 -20.3349 2.00000 36 -20.2925 2.00000 37 -20.2819 2.00000 38 -20.2492 2.00000 39 -20.1077 2.00000 40 -20.0265 2.00000 41 -14.6095 2.00000 42 -14.2751 2.00000 43 -14.2558 2.00000 44 -14.1784 2.00000 45 -13.6119 2.00000 46 -13.4585 2.00000 47 -13.2561 2.00000 48 -13.1779 2.00000 49 -13.1271 2.00000 50 -12.8389 2.00000 51 -12.7763 2.00000 52 -12.6407 2.00000 53 -12.5478 2.00000 54 -12.4901 2.00000 55 -11.8686 2.00000 56 -11.6952 2.00000 57 -11.5458 2.00000 58 -11.4449 2.00000 59 -11.3716 2.00000 60 -11.3334 2.00000 61 -11.2752 2.00000 62 -11.1985 2.00000 63 -11.1199 2.00000 64 -10.9680 2.00000 65 -10.8296 2.00000 66 -10.7642 2.00000 67 -10.6040 2.00000 68 -10.5771 2.00000 69 -10.4291 2.00000 70 -10.3219 2.00000 71 -10.1894 2.00000 72 -10.0745 2.00000 73 -10.0151 2.00000 74 -9.9548 2.00000 75 -9.9243 2.00000 76 -9.8930 2.00000 77 -9.8765 2.00000 78 -9.7674 2.00000 79 -9.6446 2.00000 80 -9.5787 2.00000 81 -9.5598 2.00000 82 -9.4988 2.00000 83 -9.4190 2.00000 84 -9.4041 2.00000 85 -9.1583 2.00000 86 -8.6701 2.00000 87 -8.6393 2.00000 88 -8.4818 2.00000 89 -8.4711 2.00000 90 -8.3627 2.00000 91 -8.3347 2.00000 92 -8.2811 2.00000 93 -8.2245 2.00000 94 -8.1751 2.00000 95 -8.1492 2.00000 96 -8.1206 2.00000 97 -8.0094 2.00000 98 -7.9706 2.00000 99 -7.8823 2.00000 100 -7.7979 2.00000 101 -7.7802 2.00000 102 -7.7602 2.00000 103 -7.7088 2.00000 104 -7.7037 2.00000 105 -7.6345 2.00000 106 -7.6250 2.00000 107 -7.6112 2.00000 108 -7.5451 2.00000 109 -7.5381 2.00000 110 -7.4915 2.00000 111 -7.4712 2.00000 112 -7.4631 2.00000 113 -7.4524 2.00000 114 -7.2341 2.00000 115 -7.1011 2.00000 116 -6.9548 2.00000 117 -6.7896 2.00000 118 -6.7661 2.00000 119 -6.7090 2.00000 120 -6.6874 2.00000 121 -6.6312 2.00000 122 -6.5976 2.00000 123 -6.5096 2.00000 124 -6.4261 2.00000 125 -6.2829 2.00000 126 -6.0818 2.00000 127 -6.0282 2.00000 128 -5.9596 2.00000 129 -5.8919 2.00000 130 -5.8915 2.00000 131 -5.8559 2.00000 132 -5.7715 2.00000 133 -5.4647 2.00000 134 -5.3940 2.00000 135 -5.2415 2.00000 136 -5.2243 2.00000 137 -5.0132 2.00000 138 -4.9598 2.00000 139 -4.8727 2.00000 140 -4.7215 2.00000 141 -4.5660 2.00000 142 -4.4471 2.00000 143 -4.4000 2.00000 144 -4.3154 2.00000 145 -4.2307 2.00000 146 -4.1736 2.00000 147 -3.9358 2.00000 148 -3.9058 2.00000 149 -3.7741 2.00000 150 -3.7729 2.00000 151 -3.6774 2.00000 152 -3.6705 2.00000 153 -3.4641 2.00000 154 -3.3998 2.00000 155 -2.4803 2.00000 156 -2.3996 2.00000 157 -2.2008 2.00000 158 -2.1150 2.00000 159 -1.9102 1.97209 160 -1.8784 1.80564 161 -1.8253 0.83853 162 -0.6133 0.00000 163 -0.0956 0.00000 164 -0.0386 0.00000 165 0.6506 0.00000 166 0.9952 0.00000 167 1.4389 0.00000 168 1.5494 0.00000 169 1.7123 0.00000 170 1.8238 0.00000 171 2.0424 0.00000 172 2.1487 0.00000 173 2.4012 0.00000 174 2.4702 0.00000 175 2.6658 0.00000 176 2.6726 0.00000 177 2.7926 0.00000 178 2.8652 0.00000 179 3.0000 0.00000 180 3.0684 0.00000 181 3.0783 0.00000 182 3.1753 0.00000 183 3.1906 0.00000 184 3.3463 0.00000 185 3.3596 0.00000 186 3.5078 0.00000 187 3.5175 0.00000 188 3.5969 0.00000 189 3.6295 0.00000 190 3.7911 0.00000 191 3.8121 0.00000 192 4.0060 0.00000 193 4.0291 0.00000 194 4.1512 0.00000 195 4.1995 0.00000 196 4.2347 0.00000 197 4.2787 0.00000 198 4.3796 0.00000 199 4.4937 0.00000 200 4.5460 0.00000 201 4.6338 0.00000 202 4.7246 0.00000 203 4.9282 0.00000 204 4.9314 0.00000 205 4.9801 0.00000 206 5.0390 0.00000 207 5.0977 0.00000 208 5.2097 0.00000 209 5.3351 0.00000 210 5.3506 0.00000 211 5.3831 0.00000 212 5.3874 0.00000 213 5.4865 0.00000 214 5.5794 0.00000 215 5.5933 0.00000 216 5.6258 0.00000 217 5.6846 0.00000 218 5.7107 0.00000 219 5.7934 0.00000 220 5.8315 0.00000 221 5.8545 0.00000 222 5.9307 0.00000 223 5.9449 0.00000 224 5.9797 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2606 2.00000 2 -28.2522 2.00000 3 -26.3808 2.00000 4 -26.3772 2.00000 5 -25.5740 2.00000 6 -25.5474 2.00000 7 -25.3826 2.00000 8 -25.3634 2.00000 9 -25.1483 2.00000 10 -25.0536 2.00000 11 -24.9355 2.00000 12 -24.9214 2.00000 13 -24.5125 2.00000 14 -24.5051 2.00000 15 -24.4185 2.00000 16 -24.4084 2.00000 17 -24.1641 2.00000 18 -24.1594 2.00000 19 -23.9994 2.00000 20 -23.9743 2.00000 21 -23.8778 2.00000 22 -23.8064 2.00000 23 -23.4104 2.00000 24 -23.4038 2.00000 25 -23.1055 2.00000 26 -23.0973 2.00000 27 -22.1916 2.00000 28 -22.1887 2.00000 29 -21.8496 2.00000 30 -21.8481 2.00000 31 -21.5587 2.00000 32 -21.5159 2.00000 33 -21.2000 2.00000 34 -21.1565 2.00000 35 -20.3222 2.00000 36 -20.2965 2.00000 37 -20.2834 2.00000 38 -20.2718 2.00000 39 -20.0816 2.00000 40 -20.0411 2.00000 41 -14.5887 2.00000 42 -14.4062 2.00000 43 -14.2675 2.00000 44 -14.2600 2.00000 45 -13.6068 2.00000 46 -13.5174 2.00000 47 -13.2507 2.00000 48 -13.1944 2.00000 49 -12.9751 2.00000 50 -12.9554 2.00000 51 -12.8495 2.00000 52 -12.7477 2.00000 53 -12.5278 2.00000 54 -12.3591 2.00000 55 -11.8204 2.00000 56 -11.7761 2.00000 57 -11.4770 2.00000 58 -11.4486 2.00000 59 -11.2571 2.00000 60 -11.2330 2.00000 61 -11.1611 2.00000 62 -11.1390 2.00000 63 -11.0363 2.00000 64 -10.9320 2.00000 65 -10.8178 2.00000 66 -10.7118 2.00000 67 -10.6616 2.00000 68 -10.5886 2.00000 69 -10.4597 2.00000 70 -10.3980 2.00000 71 -10.1318 2.00000 72 -10.0376 2.00000 73 -9.9855 2.00000 74 -9.9630 2.00000 75 -9.9415 2.00000 76 -9.8883 2.00000 77 -9.7888 2.00000 78 -9.7668 2.00000 79 -9.7225 2.00000 80 -9.6705 2.00000 81 -9.5261 2.00000 82 -9.4582 2.00000 83 -9.4330 2.00000 84 -9.3619 2.00000 85 -9.1243 2.00000 86 -8.8332 2.00000 87 -8.6013 2.00000 88 -8.4949 2.00000 89 -8.4714 2.00000 90 -8.3866 2.00000 91 -8.3459 2.00000 92 -8.3049 2.00000 93 -8.2071 2.00000 94 -8.1865 2.00000 95 -8.0902 2.00000 96 -8.0677 2.00000 97 -7.9650 2.00000 98 -7.9477 2.00000 99 -7.9192 2.00000 100 -7.8933 2.00000 101 -7.8284 2.00000 102 -7.8231 2.00000 103 -7.7592 2.00000 104 -7.7223 2.00000 105 -7.6978 2.00000 106 -7.5982 2.00000 107 -7.5922 2.00000 108 -7.5568 2.00000 109 -7.5213 2.00000 110 -7.5199 2.00000 111 -7.4538 2.00000 112 -7.4373 2.00000 113 -7.4080 2.00000 114 -7.3503 2.00000 115 -7.0166 2.00000 116 -6.9838 2.00000 117 -6.7887 2.00000 118 -6.7692 2.00000 119 -6.6876 2.00000 120 -6.6593 2.00000 121 -6.6514 2.00000 122 -6.6176 2.00000 123 -6.3924 2.00000 124 -6.3908 2.00000 125 -6.2428 2.00000 126 -6.1237 2.00000 127 -6.0839 2.00000 128 -6.0708 2.00000 129 -5.8996 2.00000 130 -5.8942 2.00000 131 -5.8684 2.00000 132 -5.8684 2.00000 133 -5.4974 2.00000 134 -5.4429 2.00000 135 -5.2272 2.00000 136 -5.2056 2.00000 137 -5.0043 2.00000 138 -4.9830 2.00000 139 -4.8649 2.00000 140 -4.7935 2.00000 141 -4.5248 2.00000 142 -4.4781 2.00000 143 -4.3450 2.00000 144 -4.3027 2.00000 145 -4.2402 2.00000 146 -4.2319 2.00000 147 -3.9266 2.00000 148 -3.9248 2.00000 149 -3.7632 2.00000 150 -3.7525 2.00000 151 -3.6907 2.00000 152 -3.6893 2.00000 153 -3.4382 2.00000 154 -3.4048 2.00000 155 -2.4519 2.00000 156 -2.4126 2.00000 157 -2.1758 2.00000 158 -2.1338 2.00000 159 -1.9084 1.96827 160 -1.8925 1.91034 161 -1.4811 0.00000 162 -0.7225 0.00000 163 -0.0623 0.00000 164 0.2368 0.00000 165 0.4106 0.00000 166 0.8660 0.00000 167 1.1042 0.00000 168 1.4820 0.00000 169 1.5723 0.00000 170 1.8661 0.00000 171 2.1386 0.00000 172 2.3144 0.00000 173 2.3974 0.00000 174 2.5343 0.00000 175 2.6452 0.00000 176 2.7282 0.00000 177 2.8475 0.00000 178 2.8750 0.00000 179 3.0968 0.00000 180 3.1452 0.00000 181 3.2353 0.00000 182 3.2736 0.00000 183 3.3319 0.00000 184 3.3563 0.00000 185 3.3802 0.00000 186 3.4044 0.00000 187 3.5373 0.00000 188 3.6622 0.00000 189 3.7858 0.00000 190 3.8229 0.00000 191 3.8333 0.00000 192 3.9320 0.00000 193 4.0406 0.00000 194 4.1100 0.00000 195 4.1578 0.00000 196 4.3409 0.00000 197 4.4663 0.00000 198 4.4866 0.00000 199 4.5257 0.00000 200 4.5851 0.00000 201 4.6608 0.00000 202 4.7198 0.00000 203 4.7869 0.00000 204 4.8311 0.00000 205 4.8496 0.00000 206 4.9991 0.00000 207 5.0553 0.00000 208 5.1629 0.00000 209 5.1808 0.00000 210 5.2571 0.00000 211 5.3867 0.00000 212 5.4259 0.00000 213 5.4693 0.00000 214 5.4922 0.00000 215 5.5634 0.00000 216 5.6095 0.00000 217 5.6640 0.00000 218 5.7740 0.00000 219 5.7920 0.00000 220 5.8035 0.00000 221 5.9018 0.00000 222 5.9144 0.00000 223 5.9780 0.00000 224 6.0760 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2586 2.00000 2 -28.2586 2.00000 3 -26.3791 2.00000 4 -26.3791 2.00000 5 -25.5564 2.00000 6 -25.5564 2.00000 7 -25.3941 2.00000 8 -25.3941 2.00000 9 -25.0626 2.00000 10 -25.0626 2.00000 11 -24.9360 2.00000 12 -24.9360 2.00000 13 -24.4601 2.00000 14 -24.4601 2.00000 15 -24.4146 2.00000 16 -24.4139 2.00000 17 -24.1234 2.00000 18 -24.1234 2.00000 19 -24.0838 2.00000 20 -24.0838 2.00000 21 -23.8550 2.00000 22 -23.8550 2.00000 23 -23.4039 2.00000 24 -23.4039 2.00000 25 -23.1036 2.00000 26 -23.1036 2.00000 27 -22.1929 2.00000 28 -22.1928 2.00000 29 -21.8232 2.00000 30 -21.8231 2.00000 31 -21.5585 2.00000 32 -21.5584 2.00000 33 -21.1847 2.00000 34 -21.1846 2.00000 35 -20.3102 2.00000 36 -20.3094 2.00000 37 -20.2657 2.00000 38 -20.2650 2.00000 39 -20.0681 2.00000 40 -20.0679 2.00000 41 -14.4503 2.00000 42 -14.4503 2.00000 43 -14.2641 2.00000 44 -14.2641 2.00000 45 -13.3775 2.00000 46 -13.3775 2.00000 47 -13.2785 2.00000 48 -13.2785 2.00000 49 -12.9897 2.00000 50 -12.9897 2.00000 51 -12.7410 2.00000 52 -12.7410 2.00000 53 -12.5901 2.00000 54 -12.5901 2.00000 55 -11.6654 2.00000 56 -11.6654 2.00000 57 -11.5255 2.00000 58 -11.5255 2.00000 59 -11.3376 2.00000 60 -11.3376 2.00000 61 -11.2258 2.00000 62 -11.2258 2.00000 63 -11.0551 2.00000 64 -11.0551 2.00000 65 -10.7692 2.00000 66 -10.7689 2.00000 67 -10.6138 2.00000 68 -10.6138 2.00000 69 -10.5285 2.00000 70 -10.5285 2.00000 71 -10.0891 2.00000 72 -10.0891 2.00000 73 -9.9889 2.00000 74 -9.9888 2.00000 75 -9.8673 2.00000 76 -9.8673 2.00000 77 -9.6792 2.00000 78 -9.6791 2.00000 79 -9.6372 2.00000 80 -9.6372 2.00000 81 -9.5667 2.00000 82 -9.5667 2.00000 83 -9.4675 2.00000 84 -9.4675 2.00000 85 -8.9731 2.00000 86 -8.9730 2.00000 87 -8.5136 2.00000 88 -8.5136 2.00000 89 -8.3976 2.00000 90 -8.3976 2.00000 91 -8.2973 2.00000 92 -8.2972 2.00000 93 -8.2395 2.00000 94 -8.2395 2.00000 95 -8.0921 2.00000 96 -8.0920 2.00000 97 -7.9849 2.00000 98 -7.9848 2.00000 99 -7.8514 2.00000 100 -7.8514 2.00000 101 -7.7853 2.00000 102 -7.7853 2.00000 103 -7.6510 2.00000 104 -7.6510 2.00000 105 -7.6011 2.00000 106 -7.6011 2.00000 107 -7.5580 2.00000 108 -7.5577 2.00000 109 -7.5387 2.00000 110 -7.5386 2.00000 111 -7.5034 2.00000 112 -7.5034 2.00000 113 -7.3562 2.00000 114 -7.3562 2.00000 115 -7.0798 2.00000 116 -7.0797 2.00000 117 -6.8376 2.00000 118 -6.8375 2.00000 119 -6.6566 2.00000 120 -6.6565 2.00000 121 -6.6185 2.00000 122 -6.6183 2.00000 123 -6.4399 2.00000 124 -6.4397 2.00000 125 -6.1318 2.00000 126 -6.1317 2.00000 127 -6.0234 2.00000 128 -6.0234 2.00000 129 -5.8978 2.00000 130 -5.8978 2.00000 131 -5.8140 2.00000 132 -5.8140 2.00000 133 -5.4137 2.00000 134 -5.4137 2.00000 135 -5.2417 2.00000 136 -5.2417 2.00000 137 -4.9845 2.00000 138 -4.9845 2.00000 139 -4.7829 2.00000 140 -4.7828 2.00000 141 -4.5000 2.00000 142 -4.4999 2.00000 143 -4.3518 2.00000 144 -4.3517 2.00000 145 -4.2379 2.00000 146 -4.2377 2.00000 147 -3.9220 2.00000 148 -3.9215 2.00000 149 -3.7449 2.00000 150 -3.7442 2.00000 151 -3.7073 2.00000 152 -3.7069 2.00000 153 -3.4263 2.00000 154 -3.4263 2.00000 155 -2.4350 2.00000 156 -2.4345 2.00000 157 -2.1578 2.00000 158 -2.1572 2.00000 159 -1.8980 1.93622 160 -1.8971 1.93257 161 -1.4271 0.00000 162 -1.4271 0.00000 163 0.3082 0.00000 164 0.3082 0.00000 165 1.0467 0.00000 166 1.0467 0.00000 167 1.1319 0.00000 168 1.1319 0.00000 169 1.6295 0.00000 170 1.6295 0.00000 171 1.9431 0.00000 172 1.9431 0.00000 173 2.4215 0.00000 174 2.4215 0.00000 175 2.7654 0.00000 176 2.7654 0.00000 177 2.9217 0.00000 178 2.9217 0.00000 179 3.1346 0.00000 180 3.1346 0.00000 181 3.1858 0.00000 182 3.1858 0.00000 183 3.2766 0.00000 184 3.2766 0.00000 185 3.4059 0.00000 186 3.4059 0.00000 187 3.6112 0.00000 188 3.6112 0.00000 189 3.7325 0.00000 190 3.7325 0.00000 191 3.9499 0.00000 192 3.9499 0.00000 193 4.2347 0.00000 194 4.2347 0.00000 195 4.2719 0.00000 196 4.2719 0.00000 197 4.3771 0.00000 198 4.3771 0.00000 199 4.4383 0.00000 200 4.4383 0.00000 201 4.7093 0.00000 202 4.7094 0.00000 203 4.7929 0.00000 204 4.7929 0.00000 205 4.9363 0.00000 206 4.9364 0.00000 207 5.0193 0.00000 208 5.0193 0.00000 209 5.1026 0.00000 210 5.1027 0.00000 211 5.2996 0.00000 212 5.2997 0.00000 213 5.4408 0.00000 214 5.4409 0.00000 215 5.6195 0.00000 216 5.6196 0.00000 217 5.6889 0.00000 218 5.6889 0.00000 219 5.7056 0.00000 220 5.7056 0.00000 221 5.8369 0.00000 222 5.8369 0.00000 223 5.9122 0.00000 224 5.9123 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2574 2.00000 2 -28.2554 2.00000 3 -26.3792 2.00000 4 -26.3787 2.00000 5 -25.5671 2.00000 6 -25.5381 2.00000 7 -25.4026 2.00000 8 -25.3987 2.00000 9 -25.0586 2.00000 10 -25.0550 2.00000 11 -24.9651 2.00000 12 -24.9339 2.00000 13 -24.5184 2.00000 14 -24.5119 2.00000 15 -24.4140 2.00000 16 -24.4130 2.00000 17 -24.1655 2.00000 18 -24.1591 2.00000 19 -24.0071 2.00000 20 -23.9586 2.00000 21 -23.8715 2.00000 22 -23.8139 2.00000 23 -23.4073 2.00000 24 -23.4066 2.00000 25 -23.1087 2.00000 26 -23.0945 2.00000 27 -22.1907 2.00000 28 -22.1898 2.00000 29 -21.8570 2.00000 30 -21.8448 2.00000 31 -21.5498 2.00000 32 -21.5140 2.00000 33 -21.2104 2.00000 34 -21.1525 2.00000 35 -20.3245 2.00000 36 -20.2983 2.00000 37 -20.2769 2.00000 38 -20.2751 2.00000 39 -20.0811 2.00000 40 -20.0406 2.00000 41 -14.5470 2.00000 42 -14.4818 2.00000 43 -14.2702 2.00000 44 -14.2584 2.00000 45 -13.5405 2.00000 46 -13.3630 2.00000 47 -13.2694 2.00000 48 -13.2651 2.00000 49 -13.0495 2.00000 50 -13.0093 2.00000 51 -12.8319 2.00000 52 -12.7701 2.00000 53 -12.5485 2.00000 54 -12.4075 2.00000 55 -11.6912 2.00000 56 -11.6296 2.00000 57 -11.5121 2.00000 58 -11.5118 2.00000 59 -11.3421 2.00000 60 -11.2110 2.00000 61 -11.1824 2.00000 62 -11.1205 2.00000 63 -10.9752 2.00000 64 -10.9743 2.00000 65 -10.8133 2.00000 66 -10.7234 2.00000 67 -10.7023 2.00000 68 -10.5889 2.00000 69 -10.4770 2.00000 70 -10.4374 2.00000 71 -10.0636 2.00000 72 -10.0211 2.00000 73 -9.9830 2.00000 74 -9.9518 2.00000 75 -9.9244 2.00000 76 -9.9016 2.00000 77 -9.7932 2.00000 78 -9.7140 2.00000 79 -9.7063 2.00000 80 -9.6006 2.00000 81 -9.5784 2.00000 82 -9.5043 2.00000 83 -9.4457 2.00000 84 -9.3773 2.00000 85 -9.0421 2.00000 86 -9.0357 2.00000 87 -8.6031 2.00000 88 -8.4984 2.00000 89 -8.4182 2.00000 90 -8.3999 2.00000 91 -8.3873 2.00000 92 -8.3033 2.00000 93 -8.1744 2.00000 94 -8.1445 2.00000 95 -8.1362 2.00000 96 -8.0529 2.00000 97 -8.0063 2.00000 98 -7.9719 2.00000 99 -7.9185 2.00000 100 -7.8803 2.00000 101 -7.8028 2.00000 102 -7.7567 2.00000 103 -7.7017 2.00000 104 -7.6733 2.00000 105 -7.6210 2.00000 106 -7.6193 2.00000 107 -7.5696 2.00000 108 -7.5635 2.00000 109 -7.5222 2.00000 110 -7.5123 2.00000 111 -7.4652 2.00000 112 -7.4454 2.00000 113 -7.4053 2.00000 114 -7.3607 2.00000 115 -7.1250 2.00000 116 -7.0624 2.00000 117 -6.8686 2.00000 118 -6.7844 2.00000 119 -6.6624 2.00000 120 -6.6454 2.00000 121 -6.6264 2.00000 122 -6.5596 2.00000 123 -6.4572 2.00000 124 -6.2878 2.00000 125 -6.2137 2.00000 126 -6.1577 2.00000 127 -6.1234 2.00000 128 -6.0750 2.00000 129 -5.9137 2.00000 130 -5.8947 2.00000 131 -5.8640 2.00000 132 -5.8609 2.00000 133 -5.5233 2.00000 134 -5.3988 2.00000 135 -5.2085 2.00000 136 -5.2057 2.00000 137 -4.9928 2.00000 138 -4.9808 2.00000 139 -4.8507 2.00000 140 -4.8262 2.00000 141 -4.5235 2.00000 142 -4.4750 2.00000 143 -4.3633 2.00000 144 -4.3073 2.00000 145 -4.2396 2.00000 146 -4.2154 2.00000 147 -3.9335 2.00000 148 -3.9131 2.00000 149 -3.7832 2.00000 150 -3.7347 2.00000 151 -3.7192 2.00000 152 -3.6838 2.00000 153 -3.4247 2.00000 154 -3.4064 2.00000 155 -2.4681 2.00000 156 -2.4066 2.00000 157 -2.1761 2.00000 158 -2.1259 2.00000 159 -1.8999 1.94330 160 -1.8979 1.93557 161 -1.1731 0.00000 162 -1.1181 0.00000 163 -0.1555 0.00000 164 0.0161 0.00000 165 0.7627 0.00000 166 0.9658 0.00000 167 1.2867 0.00000 168 1.5808 0.00000 169 1.7706 0.00000 170 1.8486 0.00000 171 1.9951 0.00000 172 2.0481 0.00000 173 2.5054 0.00000 174 2.5260 0.00000 175 2.5939 0.00000 176 2.7413 0.00000 177 2.8034 0.00000 178 2.8586 0.00000 179 3.0071 0.00000 180 3.0568 0.00000 181 3.2106 0.00000 182 3.2568 0.00000 183 3.3004 0.00000 184 3.3567 0.00000 185 3.4005 0.00000 186 3.4231 0.00000 187 3.5608 0.00000 188 3.6135 0.00000 189 3.6682 0.00000 190 3.7478 0.00000 191 3.8558 0.00000 192 3.8901 0.00000 193 4.0462 0.00000 194 4.1948 0.00000 195 4.3050 0.00000 196 4.3262 0.00000 197 4.4017 0.00000 198 4.4795 0.00000 199 4.5127 0.00000 200 4.5350 0.00000 201 4.7168 0.00000 202 4.8009 0.00000 203 4.8256 0.00000 204 4.9136 0.00000 205 4.9598 0.00000 206 5.0151 0.00000 207 5.0547 0.00000 208 5.1002 0.00000 209 5.2385 0.00000 210 5.2813 0.00000 211 5.3564 0.00000 212 5.3725 0.00000 213 5.4785 0.00000 214 5.4924 0.00000 215 5.5363 0.00000 216 5.5972 0.00000 217 5.6681 0.00000 218 5.6736 0.00000 219 5.7414 0.00000 220 5.7849 0.00000 221 5.8046 0.00000 222 5.8848 0.00000 223 5.9228 0.00000 224 5.9579 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.962 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.347 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.346 -0.001 -0.004 10.347 0.000 -0.001 14.567 0.000 -0.001 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.346 -0.001 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.004 -0.040 0.025 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.010 0.025 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.008 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.001 -0.001 -0.008 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.001 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.21106 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78669.72952 78842.17494-85352.74238 -315.23289 559.62511 112.51546 Hartree 83483.90172 83737.01102-77779.12350 -123.06515 261.29547 87.83185 E(xc) -1469.82161 -1470.18735 -1472.60884 -1.06457 1.59357 0.18616 Local ************************158793.51187 390.10515 -746.46127 -201.13984 n-local -844.16963 -838.30304 -852.40911 -2.11594 2.09997 0.80417 augment 206.53796 211.04664 218.27239 3.05291 -4.95402 0.16310 Kinetic 6059.74004 6111.26062 6234.30160 47.67681 -72.92335 0.11297 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68105 -6.74860 -5.82135 0.03699 0.16670 -0.05518 ------------------------------------------------------------------------------------- Total 1.93052 -3.38727 -3.88066 -0.60669 0.44218 0.41869 in kB 1.66643 -2.92390 -3.34979 -0.52369 0.38169 0.36142 external pressure = -1.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.385E+01 -.836E+00 0.148E+03 -.298E+01 0.102E+01 -.149E+03 -.886E+00 -.171E+00 0.136E+01 -.479E-03 0.108E-02 -.183E-02 0.385E+01 -.832E+00 0.148E+03 -.298E+01 0.102E+01 -.149E+03 -.886E+00 -.171E+00 0.136E+01 0.127E-03 -.238E-02 -.214E-02 0.297E+01 -.198E+01 -.279E+03 -.324E+01 0.148E+01 0.278E+03 0.290E+00 0.542E+00 0.131E+01 -.348E-03 -.510E-03 0.618E-03 0.297E+01 -.198E+01 -.279E+03 -.324E+01 0.148E+01 0.278E+03 0.290E+00 0.542E+00 0.131E+01 -.343E-03 -.583E-03 0.590E-03 -.396E+01 -.125E+02 -.288E+03 0.308E+01 0.140E+02 0.283E+03 0.888E+00 -.152E+01 0.543E+01 0.149E-02 0.834E-03 -.185E-02 0.432E+01 0.694E+01 0.993E+03 -.592E+01 -.934E+01 -.999E+03 0.160E+01 0.231E+01 0.622E+01 -.169E-02 -.243E-02 -.178E-01 -.396E+01 -.125E+02 -.288E+03 0.308E+01 0.140E+02 0.283E+03 0.888E+00 -.152E+01 0.543E+01 0.138E-02 0.242E-03 -.252E-02 0.432E+01 0.693E+01 0.993E+03 -.592E+01 -.934E+01 -.999E+03 0.160E+01 0.231E+01 0.622E+01 -.253E-02 -.211E-02 0.435E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.803E+01 0.370E-02 -.192E-02 -.467E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.317E+02 -.295E+02 0.145E+02 -.986E-02 0.121E-01 -.214E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.803E+01 0.365E-02 -.177E-02 -.377E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.194E+03 -.111E+04 0.317E+02 -.295E+02 0.145E+02 0.267E-02 -.917E-02 -.326E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.130E+02 -.318E+02 0.137E-02 0.294E-02 0.983E-03 -.182E+01 0.220E+03 0.127E+04 0.205E+01 -.259E+03 -.131E+04 -.215E+00 0.389E+02 0.370E+02 0.319E-03 0.930E-02 0.374E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.130E+02 -.318E+02 0.134E-02 0.259E-02 0.826E-03 -.182E+01 0.220E+03 0.127E+04 0.205E+01 -.259E+03 -.131E+04 -.215E+00 0.389E+02 0.370E+02 0.376E-03 -.126E-01 -.693E-02 0.537E+01 -.185E+03 0.853E+02 -.678E+01 0.221E+03 -.120E+03 0.140E+01 -.361E+02 0.351E+02 0.198E-02 0.450E-02 -.597E-02 0.576E+02 0.111E+03 0.501E+03 -.634E+02 -.125E+03 -.471E+03 0.581E+01 0.140E+02 -.298E+02 0.108E-02 0.736E-02 -.160E-01 0.537E+01 -.185E+03 0.853E+02 -.678E+01 0.221E+03 -.120E+03 0.140E+01 -.361E+02 0.351E+02 0.170E-02 0.272E-02 -.621E-02 0.576E+02 0.111E+03 0.501E+03 -.634E+02 -.125E+03 -.471E+03 0.581E+01 0.140E+02 -.298E+02 -.272E-02 -.590E-02 0.779E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.469E+01 0.185E-02 0.338E-02 -.279E-02 -.246E+03 -.927E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.677E+01 -.950E-02 -.761E-02 -.660E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.469E+01 0.171E-02 0.332E-02 -.378E-02 -.246E+03 -.927E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.181E+02 0.677E+01 0.617E-02 0.552E-02 -.135E-02 -.209E+02 -.223E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.846E+01 -.126E+01 0.388E+02 0.874E-03 0.280E-02 -.199E-02 0.234E+02 0.375E+02 0.579E+03 -.165E+02 -.476E+02 -.553E+03 -.693E+01 0.101E+02 -.267E+02 -.230E-02 0.434E-02 -.455E-02 -.209E+02 -.223E+02 0.230E+03 0.124E+02 0.236E+02 -.269E+03 0.846E+01 -.126E+01 0.388E+02 -.553E-04 -.786E-03 0.140E-04 0.234E+02 0.375E+02 0.579E+03 -.165E+02 -.476E+02 -.553E+03 -.693E+01 0.101E+02 -.267E+02 0.607E-02 -.125E-01 -.761E-02 -.336E+02 0.310E+02 0.623E+02 0.712E+02 -.447E+02 -.458E+02 -.376E+02 0.137E+02 -.165E+02 -.372E-02 0.780E-03 -.651E-02 0.518E+02 -.589E+02 0.783E+03 -.779E+02 0.701E+02 -.775E+03 0.261E+02 -.112E+02 -.706E+01 -.337E-02 -.121E-01 -.231E-02 -.336E+02 0.310E+02 0.623E+02 0.712E+02 -.447E+02 -.458E+02 -.376E+02 0.137E+02 -.165E+02 -.455E-02 0.425E-02 -.740E-02 0.518E+02 -.590E+02 0.783E+03 -.779E+02 0.701E+02 -.775E+03 0.261E+02 -.112E+02 -.706E+01 0.383E-02 0.113E-01 -.362E-02 0.484E+02 -.235E+02 0.192E+03 -.691E+02 0.392E+02 -.164E+03 0.207E+02 -.156E+02 -.278E+02 -.591E-02 -.506E-03 0.152E-02 -.511E+02 -.654E+01 0.501E+03 0.359E+02 -.884E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 -.336E-02 0.697E-03 -.136E-01 0.484E+02 -.235E+02 0.192E+03 -.691E+02 0.392E+02 -.164E+03 0.207E+02 -.156E+02 -.278E+02 -.604E-02 -.354E-02 -.729E-02 -.511E+02 -.654E+01 0.501E+03 0.359E+02 -.884E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 0.258E-02 -.813E-03 -.364E-02 0.777E+01 -.193E+01 -.748E+03 -.245E+02 0.289E+01 0.776E+03 0.167E+02 -.976E+00 -.271E+02 0.587E-02 -.407E-03 -.277E-02 0.923E+01 0.384E+01 -.108E+04 -.259E+02 0.169E+02 0.110E+04 0.166E+02 -.207E+02 -.269E+02 -.729E-03 0.796E-03 0.170E-02 0.777E+01 -.193E+01 -.748E+03 -.245E+02 0.289E+01 0.776E+03 0.167E+02 -.976E+00 -.271E+02 0.585E-02 -.680E-03 -.262E-02 0.923E+01 0.384E+01 -.108E+04 -.259E+02 0.169E+02 0.110E+04 0.166E+02 -.207E+02 -.269E+02 -.736E-03 0.725E-03 0.157E-02 0.693E+01 0.337E+01 -.810E+03 0.711E+01 -.159E+01 0.838E+03 -.141E+02 -.181E+01 -.281E+02 -.255E-02 -.163E-02 0.276E-02 -.294E+02 0.134E+02 -.105E+04 0.658E+02 -.483E+01 0.106E+04 -.364E+02 -.865E+01 -.600E+01 0.387E-02 -.826E-03 0.445E-03 0.693E+01 0.337E+01 -.810E+03 0.711E+01 -.159E+01 0.838E+03 -.141E+02 -.181E+01 -.281E+02 -.258E-02 -.138E-02 0.262E-02 -.294E+02 0.134E+02 -.105E+04 0.658E+02 -.483E+01 0.106E+04 -.364E+02 -.865E+01 -.600E+01 0.386E-02 -.779E-03 0.561E-03 -.110E+02 -.409E+02 -.108E+04 0.239E+02 0.493E+02 0.105E+04 -.129E+02 -.846E+01 0.383E+02 -.204E-02 -.302E-02 0.470E-02 0.657E+01 -.230E+01 -.432E+03 -.609E+01 0.111E+02 0.459E+03 -.513E+00 -.883E+01 -.271E+02 0.107E-02 -.869E-03 -.179E-02 -.110E+02 -.409E+02 -.108E+04 0.239E+02 0.493E+02 0.105E+04 -.129E+02 -.846E+01 0.383E+02 -.204E-02 -.295E-02 0.468E-02 0.657E+01 -.230E+01 -.432E+03 -.609E+01 0.111E+02 0.459E+03 -.513E+00 -.883E+01 -.271E+02 0.101E-02 -.441E-03 -.119E-02 0.130E+02 -.444E+02 -.288E+02 -.154E+02 0.498E+02 0.345E+02 0.238E+01 -.548E+01 -.569E+01 0.257E-03 0.341E-03 -.431E-03 0.296E+01 0.181E+02 0.173E+03 -.106E+01 -.213E+02 -.178E+03 -.187E+01 0.314E+01 0.499E+01 -.135E-02 0.185E-02 0.115E-03 0.130E+02 -.444E+02 -.288E+02 -.154E+02 0.498E+02 0.345E+02 0.238E+01 -.548E+01 -.569E+01 0.196E-03 0.109E-03 -.913E-04 0.296E+01 0.181E+02 0.173E+03 -.106E+01 -.213E+02 -.178E+03 -.187E+01 0.314E+01 0.499E+01 0.189E-02 -.236E-02 -.214E-02 -.457E+02 0.330E+02 -.230E+01 0.513E+02 -.379E+02 0.570E+01 -.557E+01 0.498E+01 -.336E+01 0.406E-03 0.239E-03 -.488E-03 0.372E+02 -.211E+02 0.127E+03 -.421E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.183E+01 -.424E-03 0.158E-02 -.183E-02 -.457E+02 0.330E+02 -.230E+01 0.513E+02 -.379E+02 0.570E+01 -.557E+01 0.498E+01 -.336E+01 0.255E-03 -.330E-03 -.335E-03 0.372E+02 -.211E+02 0.127E+03 -.421E+02 0.259E+02 -.129E+03 0.484E+01 -.487E+01 0.183E+01 0.576E-03 -.183E-02 -.112E-03 0.544E+02 0.437E+02 0.583E+02 -.603E+02 -.484E+02 -.618E+02 0.589E+01 0.468E+01 0.351E+01 -.699E-03 -.608E-03 -.129E-02 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.641E+01 -.356E+01 -.701E+00 -.359E-03 -.126E-02 0.265E-04 0.544E+02 0.437E+02 0.583E+02 -.603E+02 -.484E+02 -.618E+02 0.589E+01 0.468E+01 0.351E+01 -.860E-03 0.164E-03 -.134E-02 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.641E+01 -.356E+01 -.701E+00 0.170E-02 0.208E-02 -.176E-02 0.324E+02 -.634E+02 0.793E+01 -.356E+02 0.710E+02 -.731E+01 0.310E+01 -.763E+01 -.604E+00 -.469E-03 0.438E-03 -.644E-03 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.196E+03 -.885E+00 0.593E+01 0.445E+01 -.954E-03 -.354E-02 -.116E-02 0.324E+02 -.634E+02 0.793E+01 -.356E+02 0.710E+02 -.731E+01 0.310E+01 -.763E+01 -.604E+00 -.594E-03 0.848E-03 -.113E-02 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.196E+03 -.885E+00 0.593E+01 0.445E+01 0.890E-03 0.249E-02 -.914E-03 -.672E+02 -.655E+01 0.621E+02 0.748E+02 0.632E+01 -.641E+02 -.763E+01 0.205E+00 0.193E+01 -.487E-03 0.163E-03 0.165E-03 -.273E+01 -.276E+01 0.157E+03 -.647E-01 0.326E+01 -.162E+03 0.282E+01 -.496E+00 0.452E+01 -.188E-02 0.126E-03 -.331E-02 -.672E+02 -.655E+01 0.621E+02 0.748E+02 0.632E+01 -.641E+02 -.763E+01 0.205E+00 0.193E+01 -.855E-03 -.439E-03 -.146E-02 -.273E+01 -.276E+01 0.157E+03 -.647E-01 0.326E+01 -.162E+03 0.282E+01 -.496E+00 0.452E+01 0.107E-02 -.139E-03 0.230E-03 0.302E+02 0.347E+02 0.838E+02 -.327E+02 -.393E+02 -.879E+02 0.243E+01 0.452E+01 0.409E+01 -.305E-03 0.118E-03 0.640E-03 -.608E+02 -.389E+02 0.107E+03 0.676E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.121E+01 0.659E-03 0.283E-03 -.176E-02 0.302E+02 0.347E+02 0.838E+02 -.327E+02 -.393E+02 -.879E+02 0.243E+01 0.452E+01 0.409E+01 -.108E-03 0.165E-03 -.182E-02 -.608E+02 -.389E+02 0.107E+03 0.676E+02 0.432E+02 -.108E+03 -.677E+01 -.424E+01 0.121E+01 0.872E-03 0.801E-03 -.634E-03 0.494E+01 -.172E+02 -.452E+02 -.627E+01 0.213E+02 0.399E+02 0.131E+01 -.398E+01 0.533E+01 0.329E-03 0.531E-03 -.108E-02 0.154E+02 0.685E+02 -.159E+03 -.162E+02 -.762E+02 0.157E+03 0.800E+00 0.765E+01 0.157E+01 -.205E-03 -.185E-03 0.358E-03 0.494E+01 -.172E+02 -.452E+02 -.627E+01 0.213E+02 0.399E+02 0.131E+01 -.398E+01 0.533E+01 0.324E-03 0.479E-03 -.102E-02 0.154E+02 0.685E+02 -.159E+03 -.162E+02 -.762E+02 0.157E+03 0.800E+00 0.765E+01 0.157E+01 -.207E-03 -.182E-03 0.330E-03 -.485E+02 0.137E+02 -.979E+02 0.545E+02 -.175E+02 0.963E+02 -.598E+01 0.378E+01 0.163E+01 0.745E-03 -.228E-03 -.284E-03 -.493E+02 -.140E+02 -.138E+03 0.551E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.388E+01 0.491E-04 0.852E-04 0.218E-03 -.485E+02 0.137E+02 -.979E+02 0.545E+02 -.175E+02 0.963E+02 -.598E+01 0.378E+01 0.163E+01 0.738E-03 -.289E-03 -.268E-03 -.493E+02 -.140E+02 -.138E+03 0.551E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.388E+01 0.463E-04 0.658E-04 0.191E-03 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.551E+01 0.398E+01 0.165E+01 -.190E-03 -.167E-03 0.220E-03 0.708E+02 -.263E+02 -.215E+03 -.779E+02 0.290E+02 0.218E+03 0.716E+01 -.270E+01 -.332E+01 0.199E-03 -.142E-03 0.412E-03 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.551E+01 0.398E+01 0.165E+01 -.192E-03 -.112E-03 0.208E-03 0.708E+02 -.263E+02 -.215E+03 -.779E+02 0.290E+02 0.218E+03 0.716E+01 -.270E+01 -.332E+01 0.198E-03 -.135E-03 0.425E-03 -.344E+01 -.196E+02 -.538E+02 0.454E+01 0.238E+02 0.484E+02 -.111E+01 -.423E+01 0.538E+01 -.225E-03 -.224E-03 0.225E-03 0.640E+01 0.479E+02 -.131E+03 -.810E+01 -.537E+02 0.127E+03 0.169E+01 0.585E+01 0.384E+01 0.484E-03 0.691E-03 0.534E-03 -.344E+01 -.196E+02 -.538E+02 0.454E+01 0.238E+02 0.484E+02 -.111E+01 -.423E+01 0.538E+01 -.234E-03 -.174E-03 0.159E-03 0.640E+01 0.479E+02 -.131E+03 -.810E+01 -.537E+02 0.127E+03 0.169E+01 0.585E+01 0.384E+01 0.481E-03 0.686E-03 0.563E-03 0.641E+02 -.410E+02 -.223E+03 -.704E+02 0.449E+02 0.227E+03 0.631E+01 -.392E+01 -.387E+01 -.373E-03 -.103E-03 0.823E-03 0.385E+02 0.280E+01 -.426E+01 -.450E+02 -.350E+01 -.280E+00 0.651E+01 0.665E+00 0.455E+01 -.894E-04 -.267E-03 -.484E-03 0.641E+02 -.410E+02 -.223E+03 -.704E+02 0.449E+02 0.227E+03 0.631E+01 -.392E+01 -.387E+01 -.374E-03 -.977E-04 0.820E-03 0.385E+02 0.280E+01 -.426E+01 -.450E+02 -.350E+01 -.280E+00 0.651E+01 0.665E+00 0.455E+01 -.113E-03 -.172E-03 -.346E-03 -.407E+02 0.456E+02 -.239E+03 0.448E+02 -.507E+02 0.244E+03 -.406E+01 0.508E+01 -.533E+01 0.153E-04 -.118E-03 0.764E-03 -.322E+02 0.196E+02 -.115E+02 0.385E+02 -.220E+02 0.762E+01 -.627E+01 0.242E+01 0.381E+01 -.374E-03 0.166E-03 -.306E-03 -.407E+02 0.456E+02 -.239E+03 0.448E+02 -.507E+02 0.244E+03 -.406E+01 0.508E+01 -.533E+01 0.154E-04 -.124E-03 0.763E-03 -.322E+02 0.196E+02 -.115E+02 0.385E+02 -.220E+02 0.762E+01 -.627E+01 0.242E+01 0.381E+01 -.373E-03 0.943E-04 -.468E-03 ----------------------------------------------------------------------------------------------- 0.146E+02 0.454E+02 0.931E+02 0.803E-12 -.451E-12 -.301E-11 -.146E+02 -.454E+02 -.930E+02 -.156E-02 -.734E-02 -.136E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12665 -0.11064 15.12199 0.003751 0.013561 -0.021918 3.47858 4.83966 15.12199 0.003751 0.013561 -0.021918 6.88918 9.09889 21.19251 0.023547 0.024438 0.025814 3.28394 4.14860 21.19251 0.023547 0.024438 0.025814 3.14223 8.13654 18.86280 0.016774 -0.016972 0.055981 3.85948 1.64442 12.58852 -0.007711 -0.091097 -0.032852 6.74747 3.18625 18.86280 0.016774 -0.016972 0.055981 0.25425 6.59472 12.58852 -0.007711 -0.091097 -0.032852 0.78430 2.37763 18.70890 -0.002691 0.009713 -0.019841 6.41209 7.61171 12.38657 -0.012704 0.021963 -0.005336 4.38953 7.32792 18.70890 -0.002691 0.009713 -0.019841 2.80686 2.66141 12.38657 -0.012704 0.021963 -0.005336 3.20687 8.79634 20.26836 0.003786 -0.003547 -0.017539 3.86396 0.57958 11.61525 0.003993 0.031114 0.039042 6.81211 3.84604 20.26836 0.003786 -0.003547 -0.017539 0.25872 5.52988 11.61525 0.003993 0.031114 0.039042 3.04023 9.17308 17.86168 -0.011203 -0.005147 0.027333 3.62596 1.01931 14.01297 0.004072 0.000293 0.034433 6.64546 4.22279 17.86168 -0.011203 -0.005147 0.027333 0.02073 5.96960 14.01297 0.004072 0.000293 0.034433 1.97938 7.20517 18.88572 0.030136 0.022627 0.002537 5.20289 2.33837 12.69166 -0.014771 0.007597 0.004390 5.58461 2.25487 18.88572 0.030136 0.022627 0.002537 1.59765 7.28866 12.69166 -0.014771 0.007597 0.004390 1.29278 0.77929 16.39071 -0.011948 0.002822 0.002778 5.37581 8.90503 14.32506 -0.018867 0.009070 0.028907 4.89802 5.72958 16.39071 -0.011948 0.002822 0.002778 1.77058 3.95474 14.32506 -0.018867 0.009070 0.028907 2.08543 4.97385 16.84905 0.004864 0.010378 -0.013294 4.84925 4.76435 13.70016 -0.032166 -0.012292 0.021407 5.69066 0.02355 16.84905 0.004864 0.010378 -0.013294 1.24401 9.71465 13.70016 -0.032166 -0.012292 0.021407 0.55201 7.81764 15.82560 -0.022898 0.016502 0.010529 6.62181 1.92901 14.73822 -0.030259 0.003890 -0.056710 4.15725 2.86735 15.82560 -0.022898 0.016502 0.010529 3.01658 6.87930 14.73822 -0.030259 0.003890 -0.056710 1.16733 0.60798 20.57820 0.018956 -0.036142 0.028155 1.29206 7.93211 21.93381 0.000219 0.022524 -0.006136 4.77257 5.55827 20.57820 0.018956 -0.036142 0.028155 4.89730 2.98181 21.93381 0.000219 0.022524 -0.006136 1.68371 5.40820 20.77831 -0.021082 -0.046340 0.036160 1.97772 2.72385 22.07696 -0.023936 -0.031612 -0.016899 5.28895 0.45790 20.77831 -0.021082 -0.046340 0.036160 5.58295 7.67415 22.07696 -0.023936 -0.031612 -0.016899 3.41462 5.06927 23.14124 -0.027069 0.038092 -0.006070 3.21414 3.22390 19.42995 -0.037890 0.007647 -0.001921 7.01986 0.11898 23.14124 -0.027069 0.038092 -0.006070 6.81938 8.17420 19.42995 -0.037890 0.007647 -0.001921 1.01975 1.41382 17.08026 -0.001839 -0.027308 -0.003638 5.69363 8.38843 13.49088 0.034965 -0.002707 -0.027855 4.62498 6.36411 17.08026 -0.001839 -0.027308 -0.003638 2.08840 3.43814 13.49088 0.034965 -0.002707 -0.027855 1.95174 0.19393 16.81560 0.005251 -0.008944 0.014802 4.69696 9.59904 14.05391 0.024944 0.004675 -0.006466 5.55698 5.14423 16.81560 0.005251 -0.008944 0.014802 1.09172 4.64875 14.05391 0.024944 0.004675 -0.006466 1.37673 4.44085 16.43608 -0.015110 -0.014272 -0.004408 5.72590 5.23336 13.79154 0.023474 0.005522 -0.009606 4.98196 9.39114 16.43608 -0.015110 -0.014272 -0.004408 2.12066 0.28307 13.79154 0.023474 0.005522 -0.009606 1.69984 5.87128 16.90964 -0.001623 0.010009 -0.020491 4.98337 3.96540 13.11716 0.012987 0.015815 0.013161 5.30507 0.92098 16.90964 -0.001623 0.010009 -0.020491 1.37814 8.91569 13.11716 0.012987 0.015815 0.013161 1.50916 7.78875 15.57798 -0.000652 -0.005854 -0.021694 6.06609 2.04266 13.85035 0.015793 -0.005669 0.041530 5.11439 2.83846 15.57798 -0.000652 -0.005854 -0.021694 2.46085 6.99295 13.85035 0.015793 -0.005669 0.041530 0.19420 7.11336 15.17299 -0.015820 -0.016907 -0.003145 0.23272 2.44651 14.58260 0.004019 -0.008434 0.003883 3.79944 2.16306 15.17299 -0.015820 -0.016907 -0.003145 3.83796 7.39681 14.58260 0.004019 -0.008434 0.003883 0.97841 1.20244 19.77658 -0.026162 0.021806 -0.025247 1.19924 6.97007 21.72367 -0.004460 -0.009191 -0.039547 4.58365 6.15274 19.77658 -0.026162 0.021806 -0.025247 4.80448 2.01977 21.72367 -0.004460 -0.009191 -0.039547 1.99089 0.08512 20.34266 -0.041515 -0.007308 0.013332 2.09124 8.19306 21.38476 0.011360 0.013256 -0.012572 5.59613 5.03541 20.34266 -0.041515 -0.007308 0.013332 5.69647 3.24277 21.38476 0.011360 0.013256 -0.012572 0.88971 4.83657 20.52587 -0.005908 0.016819 0.028934 1.13592 3.03185 22.45493 0.048166 0.014665 -0.030027 4.49494 -0.11373 20.52587 -0.005908 0.016819 0.028934 4.74116 7.98214 22.45493 0.048166 0.014665 -0.030027 1.83826 6.02406 19.98954 0.009883 0.001040 -0.063162 1.72044 1.91287 21.53947 0.011330 0.042903 0.017243 5.44349 1.07376 19.98954 0.009883 0.001040 -0.063162 5.32568 6.86316 21.53947 0.011330 0.042903 0.017243 2.68387 5.50759 23.61164 0.003231 -0.009769 -0.023443 2.41306 3.13649 18.86123 0.048781 -0.011255 0.036900 6.28911 0.55730 23.61164 0.003231 -0.009769 -0.023443 6.01829 8.08678 18.86123 0.048781 -0.011255 0.036900 0.25817 -0.46222 23.78109 0.012516 -0.025843 0.000162 0.40966 7.86289 18.93591 0.011487 0.007870 0.002405 3.86340 4.48808 23.78109 0.012516 -0.025843 0.000162 4.01490 2.91259 18.93591 0.011487 0.007870 0.002405 ----------------------------------------------------------------------------------- total drift: -0.002979 -0.000658 -0.007764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5749646288 eV energy without entropy= -504.5597929969 energy(sigma->0) = -504.56737881 d Force = 0.1266539E-02[ 0.106E-02, 0.148E-02] d Energy = 0.1297735E-02-0.312E-04 d Force =-0.5933455E+01[-0.593E+01,-0.594E+01] d Ewald =-0.5933455E+01-0.181E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001298 1 .order -0.001267 -0.001475 -0.001058 (g-gl).g = 0.119E-01 g.g = 0.121E-01 gl.gl = 0.696E-02 g(Force) = 0.121E-01 g(Stress)= 0.000E+00 ortho =-0.187E-03 gamma = 1.71264 trial = 0.12483 opt step = 0.44140 (harmonic = 0.44140) maximal distance =0.00458890 next E = -504.576275 (d E = -0.00261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9732232E-03 (-0.1247994E+00) number of electron 319.9999982 magnetization augmentation part 24.2835706 magnetization free energy = -0.499362921357E+03 energy without entropy= -0.499349188569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3619532E-02 (-0.2716283E-02) number of electron 319.9999982 magnetization augmentation part 24.2600932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5113 0.5113 free energy = -0.499366540889E+03 energy without entropy= -0.499347128457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1500564E-03 (-0.5179747E-03) number of electron 319.9999982 magnetization augmentation part 24.2971300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.1093 0.2159 free energy = -0.499366690945E+03 energy without entropy= -0.499357819327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1494808E-02 (-0.6348827E-04) number of electron 319.9999982 magnetization augmentation part 24.2806191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 1.3684 0.7773 0.2176 free energy = -0.499365196138E+03 energy without entropy= -0.499350449291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3469564E-03 (-0.6574950E-03) number of electron 319.9999982 magnetization augmentation part 24.2805382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 2.1193 0.9525 0.2219 0.2219 free energy = -0.499365543094E+03 energy without entropy= -0.499350974804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3823608E-03 (-0.1284032E-03) number of electron 319.9999982 magnetization augmentation part 24.2791113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 2.2617 0.9907 0.9907 0.2285 0.2285 free energy = -0.499365160733E+03 energy without entropy= -0.499349916448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6527043E-05 (-0.2049473E-04) number of electron 319.9999982 magnetization augmentation part 24.2798642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 2.2437 1.0455 1.0455 0.7173 0.2294 0.2294 free energy = -0.499365154206E+03 energy without entropy= -0.499350087572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8098214E-06 (-0.1394255E-05) number of electron 319.9999982 magnetization augmentation part 24.2798642 magnetization free energy = -0.499365153396E+03 energy without entropy= -0.499350182346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5743 2 -41.5742 3 -44.5617 4 -44.5617 5 -99.8305 6 -96.0084 7 -99.8305 8 -96.0083 9 -79.5934 10 -75.7009 11 -79.5934 12 -75.7014 13 -79.8210 14 -75.3152 15 -79.8210 16 -75.3144 17 -79.1663 18 -76.1416 19 -79.1663 20 -76.1418 21 -79.5325 22 -75.9549 23 -79.5325 24 -75.9545 25 -78.3464 26 -77.0722 27 -78.3464 28 -77.0721 29 -78.6576 30 -76.5318 31 -78.6577 32 -76.5318 33 -77.5098 34 -77.3586 35 -77.5098 36 -77.3586 37 -80.5156 38 -80.6261 39 -80.5156 40 -80.6261 41 -80.4697 42 -80.7998 43 -80.4697 44 -80.7998 45 -81.7164 46 -79.8017 47 -81.7164 48 -79.8017 49 -42.2744 50 -39.6023 51 -42.2743 52 -39.6023 53 -42.0867 54 -40.1682 55 -42.0867 56 -40.1681 57 -42.3698 58 -39.7920 59 -42.3698 60 -39.7920 61 -42.3995 62 -39.7121 63 -42.3995 64 -39.7122 65 -41.1854 66 -39.5942 67 -41.1854 68 -39.5943 69 -40.2361 70 -41.1099 71 -40.2361 72 -41.1099 73 -43.3291 74 -44.1689 75 -43.3291 76 -44.1689 77 -43.7518 78 -43.8213 79 -43.7518 80 -43.8213 81 -43.5091 82 -44.9091 83 -43.5091 84 -44.9091 85 -43.4095 86 -43.7732 87 -43.4095 88 -43.7732 89 -45.5874 90 -43.1945 91 -45.5874 92 -43.1945 93 -45.4499 94 -43.0561 95 -45.4499 96 -43.0561 E-fermi : -1.8349 XC(G=0): -4.3169 alpha+bet : -3.1374 Fermi energy: -1.8349143220 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2603 2.00000 2 -28.2434 2.00000 3 -26.3892 2.00000 4 -26.3821 2.00000 5 -25.5919 2.00000 6 -25.5418 2.00000 7 -25.3881 2.00000 8 -25.3535 2.00000 9 -25.1875 2.00000 10 -25.0020 2.00000 11 -24.9283 2.00000 12 -24.9002 2.00000 13 -24.4592 2.00000 14 -24.4529 2.00000 15 -24.4239 2.00000 16 -24.4039 2.00000 17 -24.1138 2.00000 18 -24.1022 2.00000 19 -24.0906 2.00000 20 -24.0724 2.00000 21 -23.9164 2.00000 22 -23.8040 2.00000 23 -23.3995 2.00000 24 -23.3864 2.00000 25 -23.1024 2.00000 26 -23.0863 2.00000 27 -22.1894 2.00000 28 -22.1844 2.00000 29 -21.8139 2.00000 30 -21.8121 2.00000 31 -21.5989 2.00000 32 -21.5152 2.00000 33 -21.2112 2.00000 34 -21.1178 2.00000 35 -20.3410 2.00000 36 -20.3074 2.00000 37 -20.2738 2.00000 38 -20.2392 2.00000 39 -20.1053 2.00000 40 -20.0173 2.00000 41 -14.6054 2.00000 42 -14.2818 2.00000 43 -14.2629 2.00000 44 -14.1751 2.00000 45 -13.6096 2.00000 46 -13.4560 2.00000 47 -13.2656 2.00000 48 -13.1854 2.00000 49 -13.1224 2.00000 50 -12.8374 2.00000 51 -12.7747 2.00000 52 -12.6372 2.00000 53 -12.5437 2.00000 54 -12.4821 2.00000 55 -11.8665 2.00000 56 -11.6912 2.00000 57 -11.5394 2.00000 58 -11.4406 2.00000 59 -11.3699 2.00000 60 -11.3342 2.00000 61 -11.2772 2.00000 62 -11.1816 2.00000 63 -11.1019 2.00000 64 -10.9636 2.00000 65 -10.8227 2.00000 66 -10.7636 2.00000 67 -10.5989 2.00000 68 -10.5725 2.00000 69 -10.4345 2.00000 70 -10.3171 2.00000 71 -10.1885 2.00000 72 -10.0739 2.00000 73 -10.0088 2.00000 74 -9.9461 2.00000 75 -9.9177 2.00000 76 -9.8917 2.00000 77 -9.8760 2.00000 78 -9.7613 2.00000 79 -9.6395 2.00000 80 -9.5760 2.00000 81 -9.5570 2.00000 82 -9.4897 2.00000 83 -9.4168 2.00000 84 -9.3947 2.00000 85 -9.1484 2.00000 86 -8.6617 2.00000 87 -8.6362 2.00000 88 -8.4778 2.00000 89 -8.4716 2.00000 90 -8.3609 2.00000 91 -8.3310 2.00000 92 -8.2751 2.00000 93 -8.2223 2.00000 94 -8.1717 2.00000 95 -8.1454 2.00000 96 -8.1142 2.00000 97 -8.0052 2.00000 98 -7.9662 2.00000 99 -7.8781 2.00000 100 -7.7943 2.00000 101 -7.7806 2.00000 102 -7.7568 2.00000 103 -7.7064 2.00000 104 -7.7011 2.00000 105 -7.6321 2.00000 106 -7.6204 2.00000 107 -7.6060 2.00000 108 -7.5391 2.00000 109 -7.5382 2.00000 110 -7.4870 2.00000 111 -7.4676 2.00000 112 -7.4619 2.00000 113 -7.4473 2.00000 114 -7.2248 2.00000 115 -7.0977 2.00000 116 -6.9521 2.00000 117 -6.7851 2.00000 118 -6.7615 2.00000 119 -6.7073 2.00000 120 -6.6786 2.00000 121 -6.6258 2.00000 122 -6.5931 2.00000 123 -6.4972 2.00000 124 -6.4219 2.00000 125 -6.2780 2.00000 126 -6.0768 2.00000 127 -6.0212 2.00000 128 -5.9559 2.00000 129 -5.8841 2.00000 130 -5.8832 2.00000 131 -5.8489 2.00000 132 -5.7645 2.00000 133 -5.4569 2.00000 134 -5.3862 2.00000 135 -5.2337 2.00000 136 -5.2163 2.00000 137 -5.0118 2.00000 138 -4.9544 2.00000 139 -4.8667 2.00000 140 -4.7157 2.00000 141 -4.5593 2.00000 142 -4.4427 2.00000 143 -4.3951 2.00000 144 -4.3084 2.00000 145 -4.2262 2.00000 146 -4.1696 2.00000 147 -3.9348 2.00000 148 -3.9026 2.00000 149 -3.7719 2.00000 150 -3.7711 2.00000 151 -3.6757 2.00000 152 -3.6693 2.00000 153 -3.4555 2.00000 154 -3.3897 2.00000 155 -2.4740 2.00000 156 -2.3934 2.00000 157 -2.2048 2.00000 158 -2.1171 2.00000 159 -1.9131 1.97307 160 -1.8809 1.80703 161 -1.8270 0.82190 162 -0.6132 0.00000 163 -0.0988 0.00000 164 -0.0384 0.00000 165 0.6447 0.00000 166 0.9981 0.00000 167 1.4406 0.00000 168 1.5502 0.00000 169 1.7114 0.00000 170 1.8229 0.00000 171 2.0438 0.00000 172 2.1547 0.00000 173 2.4004 0.00000 174 2.4732 0.00000 175 2.6680 0.00000 176 2.6756 0.00000 177 2.7946 0.00000 178 2.8706 0.00000 179 3.0020 0.00000 180 3.0734 0.00000 181 3.0801 0.00000 182 3.1789 0.00000 183 3.1946 0.00000 184 3.3477 0.00000 185 3.3640 0.00000 186 3.5118 0.00000 187 3.5205 0.00000 188 3.5951 0.00000 189 3.6340 0.00000 190 3.7940 0.00000 191 3.8154 0.00000 192 4.0082 0.00000 193 4.0339 0.00000 194 4.1503 0.00000 195 4.2049 0.00000 196 4.2326 0.00000 197 4.2806 0.00000 198 4.3885 0.00000 199 4.5031 0.00000 200 4.5530 0.00000 201 4.6325 0.00000 202 4.7262 0.00000 203 4.9264 0.00000 204 4.9318 0.00000 205 4.9757 0.00000 206 5.0458 0.00000 207 5.1004 0.00000 208 5.2079 0.00000 209 5.3395 0.00000 210 5.3510 0.00000 211 5.3857 0.00000 212 5.3898 0.00000 213 5.4893 0.00000 214 5.5850 0.00000 215 5.5958 0.00000 216 5.6285 0.00000 217 5.6920 0.00000 218 5.7117 0.00000 219 5.7899 0.00000 220 5.8369 0.00000 221 5.8550 0.00000 222 5.9347 0.00000 223 5.9512 0.00000 224 5.9790 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2454 2.00000 3 -26.3873 2.00000 4 -26.3837 2.00000 5 -25.5802 2.00000 6 -25.5551 2.00000 7 -25.3819 2.00000 8 -25.3645 2.00000 9 -25.1446 2.00000 10 -25.0493 2.00000 11 -24.9322 2.00000 12 -24.9186 2.00000 13 -24.5109 2.00000 14 -24.5025 2.00000 15 -24.4182 2.00000 16 -24.4082 2.00000 17 -24.1505 2.00000 18 -24.1452 2.00000 19 -23.9974 2.00000 20 -23.9728 2.00000 21 -23.8747 2.00000 22 -23.8047 2.00000 23 -23.3999 2.00000 24 -23.3933 2.00000 25 -23.0969 2.00000 26 -23.0886 2.00000 27 -22.1858 2.00000 28 -22.1830 2.00000 29 -21.8406 2.00000 30 -21.8392 2.00000 31 -21.5552 2.00000 32 -21.5128 2.00000 33 -21.1838 2.00000 34 -21.1399 2.00000 35 -20.3239 2.00000 36 -20.3060 2.00000 37 -20.2829 2.00000 38 -20.2665 2.00000 39 -20.0759 2.00000 40 -20.0324 2.00000 41 -14.5846 2.00000 42 -14.4023 2.00000 43 -14.2745 2.00000 44 -14.2671 2.00000 45 -13.6048 2.00000 46 -13.5150 2.00000 47 -13.2594 2.00000 48 -13.2031 2.00000 49 -12.9701 2.00000 50 -12.9516 2.00000 51 -12.8459 2.00000 52 -12.7454 2.00000 53 -12.5247 2.00000 54 -12.3531 2.00000 55 -11.8176 2.00000 56 -11.7721 2.00000 57 -11.4762 2.00000 58 -11.4491 2.00000 59 -11.2490 2.00000 60 -11.2229 2.00000 61 -11.1560 2.00000 62 -11.1288 2.00000 63 -11.0255 2.00000 64 -10.9257 2.00000 65 -10.8117 2.00000 66 -10.7069 2.00000 67 -10.6614 2.00000 68 -10.5867 2.00000 69 -10.4617 2.00000 70 -10.3939 2.00000 71 -10.1313 2.00000 72 -10.0376 2.00000 73 -9.9824 2.00000 74 -9.9558 2.00000 75 -9.9329 2.00000 76 -9.8867 2.00000 77 -9.7871 2.00000 78 -9.7640 2.00000 79 -9.7175 2.00000 80 -9.6656 2.00000 81 -9.5222 2.00000 82 -9.4488 2.00000 83 -9.4292 2.00000 84 -9.3525 2.00000 85 -9.1152 2.00000 86 -8.8246 2.00000 87 -8.5986 2.00000 88 -8.4922 2.00000 89 -8.4700 2.00000 90 -8.3849 2.00000 91 -8.3420 2.00000 92 -8.2999 2.00000 93 -8.2034 2.00000 94 -8.1840 2.00000 95 -8.0861 2.00000 96 -8.0624 2.00000 97 -7.9603 2.00000 98 -7.9458 2.00000 99 -7.9145 2.00000 100 -7.8894 2.00000 101 -7.8256 2.00000 102 -7.8194 2.00000 103 -7.7561 2.00000 104 -7.7191 2.00000 105 -7.6952 2.00000 106 -7.5944 2.00000 107 -7.5877 2.00000 108 -7.5545 2.00000 109 -7.5182 2.00000 110 -7.5176 2.00000 111 -7.4496 2.00000 112 -7.4357 2.00000 113 -7.4025 2.00000 114 -7.3430 2.00000 115 -7.0124 2.00000 116 -6.9798 2.00000 117 -6.7829 2.00000 118 -6.7630 2.00000 119 -6.6856 2.00000 120 -6.6545 2.00000 121 -6.6465 2.00000 122 -6.6134 2.00000 123 -6.3836 2.00000 124 -6.3808 2.00000 125 -6.2382 2.00000 126 -6.1199 2.00000 127 -6.0804 2.00000 128 -6.0638 2.00000 129 -5.8921 2.00000 130 -5.8864 2.00000 131 -5.8602 2.00000 132 -5.8599 2.00000 133 -5.4907 2.00000 134 -5.4357 2.00000 135 -5.2192 2.00000 136 -5.1974 2.00000 137 -5.0012 2.00000 138 -4.9779 2.00000 139 -4.8589 2.00000 140 -4.7878 2.00000 141 -4.5180 2.00000 142 -4.4725 2.00000 143 -4.3408 2.00000 144 -4.2969 2.00000 145 -4.2354 2.00000 146 -4.2280 2.00000 147 -3.9253 2.00000 148 -3.9227 2.00000 149 -3.7616 2.00000 150 -3.7509 2.00000 151 -3.6883 2.00000 152 -3.6868 2.00000 153 -3.4296 2.00000 154 -3.3954 2.00000 155 -2.4455 2.00000 156 -2.4062 2.00000 157 -2.1792 2.00000 158 -2.1363 2.00000 159 -1.9113 1.96931 160 -1.8952 1.91207 161 -1.4832 0.00000 162 -0.7250 0.00000 163 -0.0633 0.00000 164 0.2352 0.00000 165 0.4078 0.00000 166 0.8685 0.00000 167 1.1028 0.00000 168 1.4827 0.00000 169 1.5742 0.00000 170 1.8644 0.00000 171 2.1395 0.00000 172 2.3177 0.00000 173 2.4015 0.00000 174 2.5361 0.00000 175 2.6505 0.00000 176 2.7295 0.00000 177 2.8503 0.00000 178 2.8792 0.00000 179 3.0992 0.00000 180 3.1520 0.00000 181 3.2362 0.00000 182 3.2783 0.00000 183 3.3367 0.00000 184 3.3581 0.00000 185 3.3836 0.00000 186 3.4083 0.00000 187 3.5428 0.00000 188 3.6624 0.00000 189 3.7897 0.00000 190 3.8260 0.00000 191 3.8372 0.00000 192 3.9347 0.00000 193 4.0461 0.00000 194 4.1118 0.00000 195 4.1637 0.00000 196 4.3461 0.00000 197 4.4719 0.00000 198 4.4846 0.00000 199 4.5313 0.00000 200 4.5872 0.00000 201 4.6712 0.00000 202 4.7229 0.00000 203 4.7859 0.00000 204 4.8320 0.00000 205 4.8569 0.00000 206 5.0022 0.00000 207 5.0554 0.00000 208 5.1709 0.00000 209 5.1767 0.00000 210 5.2610 0.00000 211 5.3850 0.00000 212 5.4264 0.00000 213 5.4731 0.00000 214 5.4934 0.00000 215 5.5619 0.00000 216 5.6153 0.00000 217 5.6677 0.00000 218 5.7745 0.00000 219 5.7934 0.00000 220 5.8062 0.00000 221 5.9041 0.00000 222 5.9083 0.00000 223 5.9753 0.00000 224 6.0803 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2519 2.00000 2 -28.2519 2.00000 3 -26.3856 2.00000 4 -26.3856 2.00000 5 -25.5637 2.00000 6 -25.5637 2.00000 7 -25.3934 2.00000 8 -25.3934 2.00000 9 -25.0596 2.00000 10 -25.0596 2.00000 11 -24.9325 2.00000 12 -24.9325 2.00000 13 -24.4566 2.00000 14 -24.4566 2.00000 15 -24.4140 2.00000 16 -24.4139 2.00000 17 -24.1117 2.00000 18 -24.1117 2.00000 19 -24.0814 2.00000 20 -24.0814 2.00000 21 -23.8525 2.00000 22 -23.8525 2.00000 23 -23.3933 2.00000 24 -23.3933 2.00000 25 -23.0951 2.00000 26 -23.0951 2.00000 27 -22.1871 2.00000 28 -22.1871 2.00000 29 -21.8138 2.00000 30 -21.8138 2.00000 31 -21.5556 2.00000 32 -21.5555 2.00000 33 -21.1681 2.00000 34 -21.1681 2.00000 35 -20.3209 2.00000 36 -20.3206 2.00000 37 -20.2567 2.00000 38 -20.2565 2.00000 39 -20.0615 2.00000 40 -20.0614 2.00000 41 -14.4463 2.00000 42 -14.4463 2.00000 43 -14.2712 2.00000 44 -14.2712 2.00000 45 -13.3750 2.00000 46 -13.3750 2.00000 47 -13.2857 2.00000 48 -13.2857 2.00000 49 -12.9874 2.00000 50 -12.9874 2.00000 51 -12.7378 2.00000 52 -12.7378 2.00000 53 -12.5859 2.00000 54 -12.5859 2.00000 55 -11.6625 2.00000 56 -11.6625 2.00000 57 -11.5227 2.00000 58 -11.5227 2.00000 59 -11.3284 2.00000 60 -11.3284 2.00000 61 -11.2250 2.00000 62 -11.2250 2.00000 63 -11.0408 2.00000 64 -11.0408 2.00000 65 -10.7636 2.00000 66 -10.7635 2.00000 67 -10.6148 2.00000 68 -10.6148 2.00000 69 -10.5270 2.00000 70 -10.5270 2.00000 71 -10.0876 2.00000 72 -10.0876 2.00000 73 -9.9808 2.00000 74 -9.9808 2.00000 75 -9.8651 2.00000 76 -9.8651 2.00000 77 -9.6751 2.00000 78 -9.6751 2.00000 79 -9.6331 2.00000 80 -9.6331 2.00000 81 -9.5646 2.00000 82 -9.5646 2.00000 83 -9.4579 2.00000 84 -9.4579 2.00000 85 -8.9644 2.00000 86 -8.9643 2.00000 87 -8.5128 2.00000 88 -8.5128 2.00000 89 -8.3927 2.00000 90 -8.3927 2.00000 91 -8.2935 2.00000 92 -8.2935 2.00000 93 -8.2375 2.00000 94 -8.2375 2.00000 95 -8.0862 2.00000 96 -8.0861 2.00000 97 -7.9799 2.00000 98 -7.9799 2.00000 99 -7.8480 2.00000 100 -7.8480 2.00000 101 -7.7810 2.00000 102 -7.7810 2.00000 103 -7.6478 2.00000 104 -7.6478 2.00000 105 -7.5998 2.00000 106 -7.5998 2.00000 107 -7.5551 2.00000 108 -7.5550 2.00000 109 -7.5352 2.00000 110 -7.5352 2.00000 111 -7.5015 2.00000 112 -7.5015 2.00000 113 -7.3493 2.00000 114 -7.3493 2.00000 115 -7.0754 2.00000 116 -7.0754 2.00000 117 -6.8319 2.00000 118 -6.8319 2.00000 119 -6.6526 2.00000 120 -6.6525 2.00000 121 -6.6125 2.00000 122 -6.6124 2.00000 123 -6.4326 2.00000 124 -6.4325 2.00000 125 -6.1252 2.00000 126 -6.1252 2.00000 127 -6.0190 2.00000 128 -6.0190 2.00000 129 -5.8902 2.00000 130 -5.8902 2.00000 131 -5.8070 2.00000 132 -5.8070 2.00000 133 -5.4058 2.00000 134 -5.4058 2.00000 135 -5.2338 2.00000 136 -5.2338 2.00000 137 -4.9806 2.00000 138 -4.9805 2.00000 139 -4.7777 2.00000 140 -4.7777 2.00000 141 -4.4943 2.00000 142 -4.4943 2.00000 143 -4.3454 2.00000 144 -4.3454 2.00000 145 -4.2341 2.00000 146 -4.2340 2.00000 147 -3.9198 2.00000 148 -3.9197 2.00000 149 -3.7443 2.00000 150 -3.7442 2.00000 151 -3.7034 2.00000 152 -3.7033 2.00000 153 -3.4175 2.00000 154 -3.4175 2.00000 155 -2.4284 2.00000 156 -2.4283 2.00000 157 -2.1607 2.00000 158 -2.1605 2.00000 159 -1.9004 1.93611 160 -1.9002 1.93528 161 -1.4288 0.00000 162 -1.4288 0.00000 163 0.3065 0.00000 164 0.3065 0.00000 165 1.0503 0.00000 166 1.0503 0.00000 167 1.1289 0.00000 168 1.1289 0.00000 169 1.6299 0.00000 170 1.6299 0.00000 171 1.9440 0.00000 172 1.9440 0.00000 173 2.4256 0.00000 174 2.4256 0.00000 175 2.7681 0.00000 176 2.7681 0.00000 177 2.9254 0.00000 178 2.9254 0.00000 179 3.1386 0.00000 180 3.1386 0.00000 181 3.1881 0.00000 182 3.1881 0.00000 183 3.2795 0.00000 184 3.2795 0.00000 185 3.4069 0.00000 186 3.4069 0.00000 187 3.6144 0.00000 188 3.6144 0.00000 189 3.7399 0.00000 190 3.7399 0.00000 191 3.9532 0.00000 192 3.9532 0.00000 193 4.2377 0.00000 194 4.2377 0.00000 195 4.2750 0.00000 196 4.2750 0.00000 197 4.3804 0.00000 198 4.3804 0.00000 199 4.4394 0.00000 200 4.4394 0.00000 201 4.7073 0.00000 202 4.7074 0.00000 203 4.7906 0.00000 204 4.7906 0.00000 205 4.9372 0.00000 206 4.9372 0.00000 207 5.0203 0.00000 208 5.0203 0.00000 209 5.1045 0.00000 210 5.1045 0.00000 211 5.3013 0.00000 212 5.3013 0.00000 213 5.4397 0.00000 214 5.4397 0.00000 215 5.6199 0.00000 216 5.6199 0.00000 217 5.6931 0.00000 218 5.6931 0.00000 219 5.7089 0.00000 220 5.7089 0.00000 221 5.8420 0.00000 222 5.8420 0.00000 223 5.9155 0.00000 224 5.9155 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2506 2.00000 2 -28.2486 2.00000 3 -26.3857 2.00000 4 -26.3852 2.00000 5 -25.5734 2.00000 6 -25.5474 2.00000 7 -25.3998 2.00000 8 -25.3988 2.00000 9 -25.0570 2.00000 10 -25.0515 2.00000 11 -24.9601 2.00000 12 -24.9312 2.00000 13 -24.5165 2.00000 14 -24.5100 2.00000 15 -24.4136 2.00000 16 -24.4127 2.00000 17 -24.1514 2.00000 18 -24.1451 2.00000 19 -24.0048 2.00000 20 -23.9578 2.00000 21 -23.8682 2.00000 22 -23.8122 2.00000 23 -23.3968 2.00000 24 -23.3961 2.00000 25 -23.1002 2.00000 26 -23.0857 2.00000 27 -22.1849 2.00000 28 -22.1841 2.00000 29 -21.8484 2.00000 30 -21.8357 2.00000 31 -21.5462 2.00000 32 -21.5114 2.00000 33 -21.1938 2.00000 34 -21.1360 2.00000 35 -20.3250 2.00000 36 -20.3079 2.00000 37 -20.2782 2.00000 38 -20.2694 2.00000 39 -20.0746 2.00000 40 -20.0325 2.00000 41 -14.5434 2.00000 42 -14.4775 2.00000 43 -14.2772 2.00000 44 -14.2655 2.00000 45 -13.5365 2.00000 46 -13.3646 2.00000 47 -13.2747 2.00000 48 -13.2720 2.00000 49 -13.0462 2.00000 50 -13.0064 2.00000 51 -12.8282 2.00000 52 -12.7679 2.00000 53 -12.5449 2.00000 54 -12.4033 2.00000 55 -11.6866 2.00000 56 -11.6248 2.00000 57 -11.5140 2.00000 58 -11.5116 2.00000 59 -11.3328 2.00000 60 -11.2047 2.00000 61 -11.1663 2.00000 62 -11.1166 2.00000 63 -10.9708 2.00000 64 -10.9628 2.00000 65 -10.8076 2.00000 66 -10.7183 2.00000 67 -10.7009 2.00000 68 -10.5869 2.00000 69 -10.4807 2.00000 70 -10.4346 2.00000 71 -10.0621 2.00000 72 -10.0208 2.00000 73 -9.9765 2.00000 74 -9.9457 2.00000 75 -9.9189 2.00000 76 -9.9004 2.00000 77 -9.7896 2.00000 78 -9.7086 2.00000 79 -9.7029 2.00000 80 -9.5952 2.00000 81 -9.5739 2.00000 82 -9.5034 2.00000 83 -9.4362 2.00000 84 -9.3673 2.00000 85 -9.0345 2.00000 86 -9.0274 2.00000 87 -8.6022 2.00000 88 -8.4924 2.00000 89 -8.4186 2.00000 90 -8.3969 2.00000 91 -8.3846 2.00000 92 -8.2964 2.00000 93 -8.1701 2.00000 94 -8.1419 2.00000 95 -8.1342 2.00000 96 -8.0470 2.00000 97 -8.0037 2.00000 98 -7.9671 2.00000 99 -7.9143 2.00000 100 -7.8758 2.00000 101 -7.7984 2.00000 102 -7.7535 2.00000 103 -7.6971 2.00000 104 -7.6743 2.00000 105 -7.6170 2.00000 106 -7.6154 2.00000 107 -7.5660 2.00000 108 -7.5596 2.00000 109 -7.5198 2.00000 110 -7.5096 2.00000 111 -7.4624 2.00000 112 -7.4441 2.00000 113 -7.3986 2.00000 114 -7.3541 2.00000 115 -7.1194 2.00000 116 -7.0593 2.00000 117 -6.8598 2.00000 118 -6.7809 2.00000 119 -6.6590 2.00000 120 -6.6439 2.00000 121 -6.6220 2.00000 122 -6.5506 2.00000 123 -6.4501 2.00000 124 -6.2799 2.00000 125 -6.2094 2.00000 126 -6.1503 2.00000 127 -6.1186 2.00000 128 -6.0713 2.00000 129 -5.9058 2.00000 130 -5.8865 2.00000 131 -5.8557 2.00000 132 -5.8530 2.00000 133 -5.5169 2.00000 134 -5.3910 2.00000 135 -5.2001 2.00000 136 -5.1977 2.00000 137 -4.9890 2.00000 138 -4.9761 2.00000 139 -4.8456 2.00000 140 -4.8207 2.00000 141 -4.5174 2.00000 142 -4.4679 2.00000 143 -4.3589 2.00000 144 -4.3027 2.00000 145 -4.2355 2.00000 146 -4.2102 2.00000 147 -3.9318 2.00000 148 -3.9114 2.00000 149 -3.7825 2.00000 150 -3.7338 2.00000 151 -3.7159 2.00000 152 -3.6803 2.00000 153 -3.4168 2.00000 154 -3.3969 2.00000 155 -2.4618 2.00000 156 -2.4006 2.00000 157 -2.1798 2.00000 158 -2.1278 2.00000 159 -1.9023 1.94321 160 -1.9011 1.93872 161 -1.1760 0.00000 162 -1.1197 0.00000 163 -0.1563 0.00000 164 0.0116 0.00000 165 0.7630 0.00000 166 0.9668 0.00000 167 1.2903 0.00000 168 1.5779 0.00000 169 1.7727 0.00000 170 1.8528 0.00000 171 1.9956 0.00000 172 2.0503 0.00000 173 2.5085 0.00000 174 2.5265 0.00000 175 2.5976 0.00000 176 2.7419 0.00000 177 2.8052 0.00000 178 2.8599 0.00000 179 3.0108 0.00000 180 3.0577 0.00000 181 3.2135 0.00000 182 3.2604 0.00000 183 3.3049 0.00000 184 3.3614 0.00000 185 3.4048 0.00000 186 3.4277 0.00000 187 3.5638 0.00000 188 3.6154 0.00000 189 3.6745 0.00000 190 3.7506 0.00000 191 3.8600 0.00000 192 3.8965 0.00000 193 4.0521 0.00000 194 4.1986 0.00000 195 4.3137 0.00000 196 4.3281 0.00000 197 4.4067 0.00000 198 4.4842 0.00000 199 4.5164 0.00000 200 4.5400 0.00000 201 4.7227 0.00000 202 4.8017 0.00000 203 4.8268 0.00000 204 4.9123 0.00000 205 4.9607 0.00000 206 5.0159 0.00000 207 5.0566 0.00000 208 5.1042 0.00000 209 5.2402 0.00000 210 5.2818 0.00000 211 5.3535 0.00000 212 5.3734 0.00000 213 5.4828 0.00000 214 5.4932 0.00000 215 5.5403 0.00000 216 5.5995 0.00000 217 5.6631 0.00000 218 5.6697 0.00000 219 5.7413 0.00000 220 5.7867 0.00000 221 5.8048 0.00000 222 5.8830 0.00000 223 5.9248 0.00000 224 5.9594 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.346 -0.001 -0.004 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.024 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.010 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.009 0.003 0.001 0.001 -0.000 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289232 Edisp (eV): -5.21146 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78684.48748 78860.68964-85370.99302 -316.17785 562.34707 111.54016 Hartree 83501.50340 83754.91033-77797.78270 -123.46235 262.38997 87.46399 E(xc) -1469.82981 -1470.17637 -1472.61352 -1.06863 1.59433 0.18514 Local ************************158830.10712 391.15914 -750.11777 -199.91461 n-local -844.20399 -838.25521 -852.44137 -2.05520 2.14260 0.76810 augment 206.56703 211.00193 218.29638 3.07192 -4.93470 0.17034 Kinetic 6060.19283 6110.53804 6234.63556 47.88337 -72.75843 0.23276 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67917 -6.74822 -5.82549 0.03703 0.16656 -0.05659 ------------------------------------------------------------------------------------- Total 1.94369 -3.38068 -3.87839 -0.61259 0.82963 0.38928 in kB 1.67780 -2.91821 -3.34784 -0.52879 0.71614 0.33603 external pressure = -1.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.370E+01 -.907E+00 0.148E+03 -.284E+01 0.108E+01 -.149E+03 -.854E+00 -.153E+00 0.136E+01 -.639E-04 -.400E-03 0.108E-02 0.370E+01 -.907E+00 0.148E+03 -.284E+01 0.108E+01 -.149E+03 -.854E+00 -.153E+00 0.136E+01 -.171E-03 0.231E-03 0.113E-02 0.294E+01 -.216E+01 -.279E+03 -.320E+01 0.164E+01 0.278E+03 0.292E+00 0.557E+00 0.130E+01 -.255E-04 -.176E-03 0.378E-02 0.294E+01 -.216E+01 -.279E+03 -.320E+01 0.164E+01 0.278E+03 0.292E+00 0.557E+00 0.130E+01 -.268E-04 -.159E-03 0.379E-02 -.403E+01 -.127E+02 -.288E+03 0.313E+01 0.142E+02 0.283E+03 0.921E+00 -.145E+01 0.539E+01 -.766E-03 -.266E-03 0.101E-01 0.433E+01 0.640E+01 0.993E+03 -.592E+01 -.884E+01 -.999E+03 0.158E+01 0.244E+01 0.629E+01 -.434E-03 -.128E-02 0.289E-02 -.403E+01 -.127E+02 -.288E+03 0.313E+01 0.142E+02 0.283E+03 0.921E+00 -.145E+01 0.539E+01 -.738E-03 -.142E-03 0.103E-01 0.433E+01 0.640E+01 0.993E+03 -.592E+01 -.884E+01 -.999E+03 0.158E+01 0.244E+01 0.629E+01 -.267E-03 -.172E-02 -.229E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.811E+01 0.140E-02 -.390E-03 0.853E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.295E+02 0.145E+02 -.428E-02 -.673E-03 -.197E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.811E+01 0.141E-02 -.408E-03 0.832E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.295E+02 0.145E+02 -.418E-02 0.146E-02 -.143E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.131E+02 -.318E+02 0.165E-02 0.144E-02 0.110E-01 -.187E+01 0.220E+03 0.127E+04 0.210E+01 -.259E+03 -.131E+04 -.228E+00 0.391E+02 0.370E+02 -.303E-03 -.305E-02 -.144E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.131E+02 -.318E+02 0.166E-02 0.152E-02 0.110E-01 -.187E+01 0.220E+03 0.127E+04 0.210E+01 -.259E+03 -.131E+04 -.228E+00 0.391E+02 0.370E+02 -.519E-03 -.226E-02 -.138E-02 0.529E+01 -.185E+03 0.851E+02 -.663E+01 0.221E+03 -.120E+03 0.134E+01 -.360E+02 0.350E+02 0.234E-02 0.193E-02 0.706E-02 0.574E+02 0.111E+03 0.501E+03 -.632E+02 -.125E+03 -.471E+03 0.578E+01 0.139E+02 -.298E+02 -.946E-03 -.113E-02 0.644E-02 0.529E+01 -.185E+03 0.851E+02 -.663E+01 0.221E+03 -.120E+03 0.134E+01 -.360E+02 0.350E+02 0.239E-02 0.232E-02 0.714E-02 0.574E+02 0.111E+03 0.501E+03 -.632E+02 -.125E+03 -.471E+03 0.578E+01 0.139E+02 -.298E+02 -.403E-03 0.916E-03 0.299E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.474E+01 0.182E-02 0.318E-02 0.871E-02 -.246E+03 -.929E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.677E+01 -.752E-03 0.128E-02 -.224E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.474E+01 0.186E-02 0.318E-02 0.894E-02 -.246E+03 -.929E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.677E+01 -.153E-02 -.456E-04 -.313E-02 -.208E+02 -.222E+02 0.230E+03 0.124E+02 0.235E+02 -.269E+03 0.836E+01 -.131E+01 0.388E+02 -.714E-03 0.388E-03 0.980E-02 0.235E+02 0.374E+02 0.580E+03 -.167E+02 -.476E+02 -.553E+03 -.689E+01 0.102E+02 -.267E+02 0.202E-02 -.549E-02 0.153E-02 -.208E+02 -.222E+02 0.230E+03 0.124E+02 0.235E+02 -.269E+03 0.836E+01 -.131E+01 0.388E+02 -.565E-03 0.119E-02 0.947E-02 0.235E+02 0.374E+02 0.580E+03 -.167E+02 -.476E+02 -.553E+03 -.689E+01 0.102E+02 -.267E+02 0.528E-03 -.213E-02 0.199E-02 -.338E+02 0.308E+02 0.621E+02 0.714E+02 -.444E+02 -.454E+02 -.376E+02 0.135E+02 -.168E+02 -.406E-02 0.395E-02 0.405E-02 0.517E+02 -.588E+02 0.782E+03 -.777E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.707E+01 0.930E-03 0.265E-02 0.439E-02 -.338E+02 0.308E+02 0.621E+02 0.714E+02 -.444E+02 -.454E+02 -.376E+02 0.135E+02 -.168E+02 -.401E-02 0.325E-02 0.417E-02 0.517E+02 -.588E+02 0.782E+03 -.777E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.707E+01 -.150E-03 -.170E-02 0.478E-02 0.483E+02 -.237E+02 0.191E+03 -.689E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.539E-02 -.260E-02 0.674E-02 -.512E+02 -.650E+01 0.502E+03 0.360E+02 -.888E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 -.207E-03 -.753E-03 0.196E-02 0.483E+02 -.237E+02 0.191E+03 -.689E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.534E-02 -.219E-02 0.810E-02 -.512E+02 -.650E+01 0.502E+03 0.360E+02 -.888E+01 -.477E+03 0.152E+02 0.154E+02 -.245E+02 -.122E-02 -.382E-03 0.277E-04 0.810E+01 -.201E+01 -.748E+03 -.248E+02 0.303E+01 0.776E+03 0.167E+02 -.102E+01 -.271E+02 0.482E-02 -.134E-03 0.909E-02 0.907E+01 0.375E+01 -.108E+04 -.257E+02 0.169E+02 0.110E+04 0.167E+02 -.207E+02 -.268E+02 -.552E-04 0.103E-02 0.102E-01 0.810E+01 -.201E+01 -.748E+03 -.248E+02 0.303E+01 0.776E+03 0.167E+02 -.102E+01 -.271E+02 0.481E-02 -.650E-04 0.908E-02 0.907E+01 0.375E+01 -.108E+04 -.257E+02 0.169E+02 0.110E+04 0.167E+02 -.207E+02 -.268E+02 -.548E-04 0.104E-02 0.102E-01 0.654E+01 0.320E+01 -.811E+03 0.754E+01 -.138E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.177E-02 -.268E-03 0.136E-01 -.294E+02 0.137E+02 -.105E+04 0.659E+02 -.519E+01 0.106E+04 -.365E+02 -.856E+01 -.608E+01 0.335E-02 -.737E-03 0.867E-02 0.654E+01 0.320E+01 -.811E+03 0.754E+01 -.138E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.176E-02 -.335E-03 0.137E-01 -.294E+02 0.137E+02 -.105E+04 0.659E+02 -.519E+01 0.106E+04 -.365E+02 -.856E+01 -.608E+01 0.335E-02 -.746E-03 0.864E-02 -.112E+02 -.408E+02 -.108E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.827E+01 0.383E+02 -.289E-02 -.342E-02 0.990E-02 0.659E+01 -.251E+01 -.432E+03 -.605E+01 0.113E+02 0.459E+03 -.537E+00 -.881E+01 -.272E+02 0.234E-02 -.319E-03 0.107E-01 -.112E+02 -.408E+02 -.108E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.827E+01 0.383E+02 -.289E-02 -.344E-02 0.990E-02 0.659E+01 -.251E+01 -.432E+03 -.605E+01 0.113E+02 0.459E+03 -.537E+00 -.881E+01 -.272E+02 0.238E-02 -.415E-03 0.105E-01 0.133E+02 -.442E+02 -.288E+02 -.157E+02 0.497E+02 0.345E+02 0.242E+01 -.548E+01 -.569E+01 0.149E-03 -.114E-03 0.125E-02 0.296E+01 0.179E+02 0.173E+03 -.106E+01 -.211E+02 -.178E+03 -.187E+01 0.313E+01 0.498E+01 0.116E-03 -.347E-03 0.382E-04 0.133E+02 -.442E+02 -.288E+02 -.157E+02 0.497E+02 0.345E+02 0.242E+01 -.548E+01 -.569E+01 0.159E-03 -.615E-04 0.119E-02 0.296E+01 0.179E+02 0.173E+03 -.106E+01 -.211E+02 -.178E+03 -.187E+01 0.313E+01 0.498E+01 -.472E-03 0.473E-03 0.541E-03 -.457E+02 0.330E+02 -.237E+01 0.513E+02 -.380E+02 0.578E+01 -.559E+01 0.499E+01 -.337E+01 0.228E-04 0.375E-04 0.124E-02 0.372E+02 -.212E+02 0.127E+03 -.420E+02 0.261E+02 -.129E+03 0.483E+01 -.488E+01 0.184E+01 -.110E-03 -.174E-03 0.415E-03 -.457E+02 0.330E+02 -.237E+01 0.513E+02 -.380E+02 0.578E+01 -.559E+01 0.499E+01 -.337E+01 0.448E-04 0.163E-03 0.122E-02 0.372E+02 -.212E+02 0.127E+03 -.420E+02 0.261E+02 -.129E+03 0.483E+01 -.488E+01 0.184E+01 -.227E-03 0.375E-03 0.123E-03 0.542E+02 0.439E+02 0.582E+02 -.600E+02 -.486E+02 -.617E+02 0.585E+01 0.469E+01 0.349E+01 -.154E-03 0.345E-03 0.827E-03 -.378E+02 -.220E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.706E+00 0.389E-03 0.467E-03 0.138E-03 0.542E+02 0.439E+02 0.582E+02 -.600E+02 -.486E+02 -.617E+02 0.585E+01 0.469E+01 0.349E+01 -.136E-03 0.192E-03 0.825E-03 -.378E+02 -.220E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.706E+00 0.724E-04 -.123E-03 0.451E-03 0.326E+02 -.633E+02 0.849E+01 -.358E+02 0.709E+02 -.792E+01 0.314E+01 -.761E+01 -.549E+00 -.127E-03 -.142E-04 0.910E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.876E+00 0.591E+01 0.444E+01 0.157E-03 0.717E-03 -.221E-03 0.326E+02 -.633E+02 0.849E+01 -.358E+02 0.709E+02 -.792E+01 0.314E+01 -.761E+01 -.549E+00 -.114E-03 -.104E-03 0.992E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.876E+00 0.591E+01 0.444E+01 -.109E-03 -.354E-03 -.227E-03 -.671E+02 -.670E+01 0.624E+02 0.746E+02 0.649E+01 -.643E+02 -.759E+01 0.190E+00 0.194E+01 -.383E-04 -.271E-03 0.716E-03 -.271E+01 -.277E+01 0.158E+03 -.919E-01 0.328E+01 -.162E+03 0.283E+01 -.499E+00 0.453E+01 0.537E-03 -.229E-03 0.811E-03 -.671E+02 -.670E+01 0.624E+02 0.746E+02 0.649E+01 -.643E+02 -.759E+01 0.190E+00 0.194E+01 0.227E-04 -.183E-03 0.970E-03 -.271E+01 -.277E+01 0.158E+03 -.919E-01 0.328E+01 -.162E+03 0.283E+01 -.499E+00 0.453E+01 -.143E-05 -.122E-03 0.458E-04 0.302E+02 0.348E+02 0.837E+02 -.326E+02 -.394E+02 -.878E+02 0.243E+01 0.454E+01 0.409E+01 -.213E-03 -.219E-03 0.566E-03 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.431E+02 -.108E+03 -.676E+01 -.424E+01 0.120E+01 0.726E-04 0.811E-04 0.435E-03 0.302E+02 0.348E+02 0.837E+02 -.326E+02 -.394E+02 -.878E+02 0.243E+01 0.454E+01 0.409E+01 -.252E-03 -.299E-03 0.892E-03 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.431E+02 -.108E+03 -.676E+01 -.424E+01 0.120E+01 0.610E-04 0.153E-04 0.213E-03 0.495E+01 -.172E+02 -.455E+02 -.627E+01 0.212E+02 0.402E+02 0.131E+01 -.397E+01 0.529E+01 0.327E-03 -.219E-03 0.191E-02 0.154E+02 0.685E+02 -.159E+03 -.161E+02 -.762E+02 0.157E+03 0.797E+00 0.765E+01 0.157E+01 -.388E-04 0.682E-05 0.177E-02 0.495E+01 -.172E+02 -.455E+02 -.627E+01 0.212E+02 0.402E+02 0.131E+01 -.397E+01 0.529E+01 0.327E-03 -.205E-03 0.189E-02 0.154E+02 0.685E+02 -.159E+03 -.161E+02 -.762E+02 0.157E+03 0.797E+00 0.765E+01 0.157E+01 -.385E-04 0.541E-05 0.178E-02 -.485E+02 0.139E+02 -.977E+02 0.545E+02 -.177E+02 0.960E+02 -.600E+01 0.380E+01 0.165E+01 -.168E-03 0.196E-03 0.182E-02 -.494E+02 -.140E+02 -.138E+03 0.552E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.386E+01 -.151E-03 -.430E-04 0.188E-02 -.485E+02 0.139E+02 -.977E+02 0.545E+02 -.177E+02 0.960E+02 -.600E+01 0.380E+01 0.165E+01 -.168E-03 0.211E-03 0.182E-02 -.494E+02 -.140E+02 -.138E+03 0.552E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.386E+01 -.150E-03 -.387E-04 0.189E-02 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.552E+01 0.398E+01 0.166E+01 -.428E-04 -.209E-04 0.199E-02 0.709E+02 -.266E+02 -.214E+03 -.781E+02 0.293E+02 0.218E+03 0.718E+01 -.274E+01 -.330E+01 0.237E-04 -.101E-03 0.151E-02 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.552E+01 0.398E+01 0.166E+01 -.423E-04 -.346E-04 0.200E-02 0.709E+02 -.266E+02 -.214E+03 -.781E+02 0.293E+02 0.218E+03 0.718E+01 -.274E+01 -.330E+01 0.237E-04 -.103E-03 0.150E-02 -.341E+01 -.195E+02 -.538E+02 0.450E+01 0.237E+02 0.484E+02 -.110E+01 -.421E+01 0.537E+01 -.124E-03 0.119E-04 0.197E-02 0.659E+01 0.481E+02 -.131E+03 -.831E+01 -.540E+02 0.127E+03 0.171E+01 0.588E+01 0.384E+01 0.180E-03 0.186E-03 0.177E-02 -.341E+01 -.195E+02 -.538E+02 0.450E+01 0.237E+02 0.484E+02 -.110E+01 -.421E+01 0.537E+01 -.122E-03 -.271E-05 0.198E-02 0.659E+01 0.481E+02 -.131E+03 -.831E+01 -.540E+02 0.127E+03 0.171E+01 0.588E+01 0.384E+01 0.180E-03 0.188E-03 0.176E-02 0.638E+02 -.415E+02 -.223E+03 -.701E+02 0.455E+02 0.227E+03 0.630E+01 -.398E+01 -.389E+01 0.184E-03 -.391E-03 0.795E-03 0.386E+02 0.295E+01 -.425E+01 -.451E+02 -.367E+01 -.322E+00 0.653E+01 0.685E+00 0.456E+01 0.112E-03 -.598E-04 0.164E-02 0.638E+02 -.415E+02 -.223E+03 -.701E+02 0.455E+02 0.227E+03 0.630E+01 -.398E+01 -.389E+01 0.184E-03 -.393E-03 0.796E-03 0.386E+02 0.295E+01 -.425E+01 -.451E+02 -.367E+01 -.322E+00 0.653E+01 0.685E+00 0.456E+01 0.117E-03 -.801E-04 0.161E-02 -.405E+02 0.457E+02 -.239E+03 0.445E+02 -.508E+02 0.244E+03 -.402E+01 0.508E+01 -.531E+01 -.337E-03 0.263E-03 0.521E-03 -.322E+02 0.194E+02 -.114E+02 0.385E+02 -.218E+02 0.756E+01 -.627E+01 0.239E+01 0.381E+01 -.864E-04 0.718E-04 0.165E-02 -.405E+02 0.457E+02 -.239E+03 0.445E+02 -.508E+02 0.244E+03 -.402E+01 0.508E+01 -.531E+01 -.337E-03 0.265E-03 0.522E-03 -.322E+02 0.194E+02 -.114E+02 0.385E+02 -.218E+02 0.756E+01 -.627E+01 0.239E+01 0.381E+01 -.878E-04 0.858E-04 0.169E-02 ----------------------------------------------------------------------------------------------- 0.147E+02 0.442E+02 0.928E+02 -.796E-12 0.153E-12 -.775E-11 -.147E+02 -.442E+02 -.932E+02 -.781E-02 -.622E-02 0.333E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12943 -0.11218 15.12295 0.028740 0.027422 -0.026176 3.47581 4.83812 15.12295 0.028740 0.027422 -0.026176 6.88993 9.09922 21.19317 0.028147 0.027583 0.008869 3.28469 4.14892 21.19317 0.028147 0.027583 0.008869 3.14343 8.13685 18.86300 0.034685 0.039947 0.004578 3.85866 1.64315 12.58871 -0.009595 -0.000104 0.048645 6.74867 3.18655 18.86300 0.034685 0.039947 0.004578 0.25342 6.59345 12.58871 -0.009595 -0.000104 0.048645 0.78527 2.37766 18.70822 0.000441 0.006741 -0.010696 6.41061 7.61071 12.38748 0.000500 -0.000705 -0.016851 4.39050 7.32795 18.70822 0.000441 0.006741 -0.010696 2.80538 2.66042 12.38748 0.000500 -0.000705 -0.016851 3.20867 8.79692 20.26834 0.003316 -0.011603 -0.015104 3.86348 0.57806 11.61825 0.003027 -0.024697 -0.023394 6.81390 3.84663 20.26834 0.003316 -0.011603 -0.015104 0.25825 5.52835 11.61825 0.003027 -0.024697 -0.023394 3.04247 9.17423 17.86109 -0.010930 -0.042840 0.069165 3.62602 1.01938 14.01414 0.006457 -0.004562 0.034593 6.64771 4.22394 17.86109 -0.010930 -0.042840 0.069165 0.02079 5.96967 14.01414 0.006457 -0.004562 0.034593 1.98069 7.20656 18.88522 0.009588 0.005519 0.010077 5.20158 2.33908 12.69145 -0.026136 -0.003359 -0.001951 5.58593 2.25626 18.88522 0.009588 0.005519 0.010077 1.59635 7.28937 12.69145 -0.026136 -0.003359 -0.001951 1.29177 0.77902 16.39261 -0.034140 -0.001434 -0.031711 5.37603 8.90321 14.32476 -0.031050 0.021033 0.028641 4.89701 5.72932 16.39261 -0.034140 -0.001434 -0.031711 1.77079 3.95292 14.32476 -0.031050 0.021033 0.028641 2.08282 4.97587 16.84715 -0.042420 -0.000224 -0.037732 4.84961 4.76381 13.70247 -0.021724 -0.015656 0.024033 5.68806 0.02557 16.84715 -0.042420 -0.000224 -0.037732 1.24438 9.71410 13.70247 -0.021724 -0.015656 0.024033 0.55031 7.81704 15.82715 0.030939 0.016730 0.007549 6.62160 1.92884 14.73717 -0.025065 0.008019 -0.053854 4.15555 2.86675 15.82715 0.030939 0.016730 0.007549 3.01636 6.87913 14.73717 -0.025065 0.008019 -0.053854 1.16973 0.60841 20.57679 -0.025623 -0.006667 0.022479 1.29268 7.93260 21.93347 0.016121 0.028789 -0.005816 4.77496 5.55870 20.57679 -0.025623 -0.006667 0.022479 4.89791 2.98231 21.93347 0.016121 0.028789 -0.005816 1.68322 5.40872 20.77933 0.000939 -0.010915 0.007851 1.97975 2.72331 22.07660 0.007885 -0.009472 -0.003921 5.28846 0.45843 20.77933 0.000939 -0.010915 0.007851 5.58499 7.67360 22.07660 0.007885 -0.009472 -0.003921 3.41339 5.06693 23.14197 0.026841 -0.006709 0.001283 3.21545 3.22411 19.43003 0.001664 0.007232 0.005212 7.01862 0.11663 23.14197 0.026841 -0.006709 0.001283 6.82068 8.17441 19.43003 0.001664 0.007232 0.005212 1.01535 1.41195 17.08174 0.001385 -0.018839 0.011786 5.69447 8.38762 13.49007 0.037418 -0.012592 -0.030546 4.62058 6.36224 17.08174 0.001385 -0.018839 0.011786 2.08924 3.43732 13.49007 0.037418 -0.012592 -0.030546 1.95071 0.19411 16.81710 0.018075 -0.017597 0.028446 4.69823 9.59810 14.05324 0.022019 0.000887 -0.002682 5.55595 5.14440 16.81710 0.018075 -0.017597 0.028446 1.09299 4.64781 14.05324 0.022019 0.000887 -0.002682 1.37516 4.43966 16.43416 0.018739 -0.000099 0.016924 5.72658 5.23355 13.79483 0.003387 -0.010295 -0.015464 4.98039 9.38995 16.43416 0.018739 -0.000099 0.016924 2.12135 0.28326 13.79483 0.003387 -0.010295 -0.015464 1.69324 5.87232 16.90145 0.010343 0.008667 -0.015683 4.98301 3.96484 13.11841 0.016208 0.031209 0.024303 5.29847 0.92202 16.90145 0.010343 0.008667 -0.015683 1.37777 8.91514 13.11841 0.016208 0.031209 0.024303 1.50790 7.78995 15.57667 -0.039450 -0.002120 -0.007004 6.06556 2.04280 13.84973 0.017876 -0.005515 0.039796 5.11314 2.83965 15.57667 -0.039450 -0.002120 -0.007004 2.46032 6.99310 13.84973 0.017876 -0.005515 0.039796 0.19370 7.11186 15.17541 -0.027941 -0.021868 -0.016569 0.23283 2.44640 14.58171 -0.005655 -0.016523 0.004482 3.79894 2.16156 15.17541 -0.027941 -0.021868 -0.016569 3.83806 7.39670 14.58171 -0.005655 -0.016523 0.004482 0.98014 1.20497 19.77559 -0.020299 0.004266 -0.006659 1.20033 6.97046 21.72348 -0.003614 -0.008809 -0.043273 4.58537 6.15527 19.77559 -0.020299 0.004266 -0.006659 4.80556 2.02017 21.72348 -0.003614 -0.008809 -0.043273 1.99132 0.08504 20.33995 -0.013245 -0.019154 0.008909 2.09355 8.19409 21.38645 -0.005625 0.008189 -0.010596 5.59656 5.03533 20.33995 -0.013245 -0.019154 0.008909 5.69878 3.24380 21.38645 -0.005625 0.008189 -0.010596 0.88957 4.83788 20.52588 -0.020132 0.001370 0.028786 1.13856 3.03502 22.45096 0.016889 0.026264 -0.014771 4.49481 -0.11241 20.52588 -0.020132 0.001370 0.028786 4.74380 7.98532 22.45096 0.016889 0.026264 -0.014771 1.83735 6.02469 19.98938 0.012780 -0.014912 -0.037225 1.72158 1.91260 21.54128 0.008408 0.008787 -0.011931 5.44258 1.07439 19.98938 0.012780 -0.014912 -0.037225 5.32682 6.86290 21.54128 0.008408 0.008787 -0.011931 2.68702 5.51028 23.61242 -0.032127 0.010955 -0.003689 2.41521 3.13467 18.86181 0.018672 -0.010981 0.019339 6.29225 0.55998 23.61242 -0.032127 0.010955 -0.003689 6.02045 8.08496 18.86181 0.018672 -0.010981 0.019339 0.25471 -0.46692 23.78243 -0.004556 -0.001444 -0.026949 0.41173 7.86559 18.93481 -0.002159 0.010088 0.014499 3.85995 4.48338 23.78243 -0.004556 -0.001444 -0.026949 4.01696 2.91530 18.93481 -0.002159 0.010088 0.014499 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.002000 0.002108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5766172785 eV energy without entropy= -504.5616462279 energy(sigma->0) = -504.56913175 d Force = 0.1582098E-02[ 0.481E-03, 0.268E-02] d Energy = 0.1652650E-02-0.706E-04 d Force =-0.1502206E+02[-0.150E+02,-0.150E+02] d Ewald =-0.1502206E+02 0.486E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1454495E-03 (-0.5969847E-02) number of electron 319.9999983 magnetization augmentation part 24.2806209 magnetization free energy = -0.499365008757E+03 energy without entropy= -0.499350251606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1659017E-03 (-0.1307140E-03) number of electron 319.9999983 magnetization augmentation part 24.2759062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5592 0.5592 free energy = -0.499365174659E+03 energy without entropy= -0.499349114215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3106245E-04 (-0.1613936E-04) number of electron 319.9999983 magnetization augmentation part 24.2844052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6498 1.0928 0.2068 free energy = -0.499365205721E+03 energy without entropy= -0.499351620434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8735475E-04 (-0.3560052E-05) number of electron 319.9999983 magnetization augmentation part 24.2796545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 1.8445 0.9336 0.2017 free energy = -0.499365118366E+03 energy without entropy= -0.499350041750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1314915E-04 (-0.1434166E-04) number of electron 319.9999983 magnetization augmentation part 24.2800878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 2.0986 0.9505 0.2000 0.2361 free energy = -0.499365131515E+03 energy without entropy= -0.499350199962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1200874E-04 (-0.9654044E-05) number of electron 319.9999983 magnetization augmentation part 24.2798665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 2.2171 0.9401 0.9401 0.2009 0.2246 free energy = -0.499365119507E+03 energy without entropy= -0.499350115566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2434863E-06 (-0.3113116E-06) number of electron 319.9999983 magnetization augmentation part 24.2798665 magnetization free energy = -0.499365119750E+03 energy without entropy= -0.499350095759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5718 2 -41.5718 3 -44.5616 4 -44.5616 5 -99.8282 6 -96.0073 7 -99.8282 8 -96.0076 9 -79.5913 10 -75.6991 11 -79.5913 12 -75.6992 13 -79.8195 14 -75.3164 15 -79.8195 16 -75.3161 17 -79.1619 18 -76.1395 19 -79.1619 20 -76.1397 21 -79.5312 22 -75.9524 23 -79.5312 24 -75.9524 25 -78.3428 26 -77.0703 27 -78.3428 28 -77.0703 29 -78.6550 30 -76.5285 31 -78.6550 32 -76.5285 33 -77.5082 34 -77.3558 35 -77.5082 36 -77.3559 37 -80.5129 38 -80.6255 39 -80.5129 40 -80.6255 41 -80.4687 42 -80.8007 43 -80.4687 44 -80.8007 45 -81.7178 46 -79.7999 47 -81.7178 48 -79.7999 49 -42.2718 50 -39.5999 51 -42.2718 52 -39.5999 53 -42.0842 54 -40.1666 55 -42.0842 56 -40.1666 57 -42.3645 58 -39.7873 59 -42.3645 60 -39.7873 61 -42.3957 62 -39.7077 63 -42.3957 64 -39.7077 65 -41.1808 66 -39.5919 67 -41.1808 68 -39.5919 69 -40.2352 70 -41.1059 71 -40.2352 72 -41.1060 73 -43.3239 74 -44.1680 75 -43.3239 76 -44.1680 77 -43.7519 78 -43.8198 79 -43.7519 80 -43.8198 81 -43.5087 82 -44.9117 83 -43.5087 84 -44.9117 85 -43.4064 86 -43.7760 87 -43.4064 88 -43.7760 89 -45.5914 90 -43.1944 91 -45.5914 92 -43.1944 93 -45.4492 94 -43.0533 95 -45.4492 96 -43.0533 E-fermi : -1.8350 XC(G=0): -4.3188 alpha+bet : -3.1374 Fermi energy: -1.8349780729 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2577 2.00000 2 -28.2408 2.00000 3 -26.3907 2.00000 4 -26.3836 2.00000 5 -25.5927 2.00000 6 -25.5433 2.00000 7 -25.3870 2.00000 8 -25.3532 2.00000 9 -25.1860 2.00000 10 -25.0003 2.00000 11 -24.9268 2.00000 12 -24.8988 2.00000 13 -24.4573 2.00000 14 -24.4512 2.00000 15 -24.4233 2.00000 16 -24.4034 2.00000 17 -24.1095 2.00000 18 -24.1008 2.00000 19 -24.0869 2.00000 20 -24.0710 2.00000 21 -23.9145 2.00000 22 -23.8026 2.00000 23 -23.3961 2.00000 24 -23.3829 2.00000 25 -23.0994 2.00000 26 -23.0832 2.00000 27 -22.1870 2.00000 28 -22.1820 2.00000 29 -21.8110 2.00000 30 -21.8092 2.00000 31 -21.5973 2.00000 32 -21.5136 2.00000 33 -21.2069 2.00000 34 -21.1134 2.00000 35 -20.3420 2.00000 36 -20.3101 2.00000 37 -20.2713 2.00000 38 -20.2363 2.00000 39 -20.1041 2.00000 40 -20.0147 2.00000 41 -14.6035 2.00000 42 -14.2833 2.00000 43 -14.2646 2.00000 44 -14.1734 2.00000 45 -13.6083 2.00000 46 -13.4547 2.00000 47 -13.2672 2.00000 48 -13.1865 2.00000 49 -13.1204 2.00000 50 -12.8363 2.00000 51 -12.7735 2.00000 52 -12.6355 2.00000 53 -12.5419 2.00000 54 -12.4794 2.00000 55 -11.8652 2.00000 56 -11.6891 2.00000 57 -11.5370 2.00000 58 -11.4385 2.00000 59 -11.3688 2.00000 60 -11.3338 2.00000 61 -11.2771 2.00000 62 -11.1768 2.00000 63 -11.0968 2.00000 64 -10.9616 2.00000 65 -10.8203 2.00000 66 -10.7630 2.00000 67 -10.5971 2.00000 68 -10.5704 2.00000 69 -10.4354 2.00000 70 -10.3150 2.00000 71 -10.1875 2.00000 72 -10.0731 2.00000 73 -10.0065 2.00000 74 -9.9433 2.00000 75 -9.9155 2.00000 76 -9.8908 2.00000 77 -9.8753 2.00000 78 -9.7591 2.00000 79 -9.6376 2.00000 80 -9.5744 2.00000 81 -9.5555 2.00000 82 -9.4867 2.00000 83 -9.4156 2.00000 84 -9.3918 2.00000 85 -9.1454 2.00000 86 -8.6591 2.00000 87 -8.6348 2.00000 88 -8.4764 2.00000 89 -8.4713 2.00000 90 -8.3599 2.00000 91 -8.3293 2.00000 92 -8.2729 2.00000 93 -8.2208 2.00000 94 -8.1701 2.00000 95 -8.1438 2.00000 96 -8.1120 2.00000 97 -8.0032 2.00000 98 -7.9644 2.00000 99 -7.8763 2.00000 100 -7.7925 2.00000 101 -7.7800 2.00000 102 -7.7553 2.00000 103 -7.7050 2.00000 104 -7.6998 2.00000 105 -7.6308 2.00000 106 -7.6186 2.00000 107 -7.6038 2.00000 108 -7.5375 2.00000 109 -7.5368 2.00000 110 -7.4849 2.00000 111 -7.4661 2.00000 112 -7.4606 2.00000 113 -7.4451 2.00000 114 -7.2217 2.00000 115 -7.0961 2.00000 116 -6.9504 2.00000 117 -6.7833 2.00000 118 -6.7596 2.00000 119 -6.7061 2.00000 120 -6.6759 2.00000 121 -6.6236 2.00000 122 -6.5911 2.00000 123 -6.4938 2.00000 124 -6.4201 2.00000 125 -6.2761 2.00000 126 -6.0746 2.00000 127 -6.0188 2.00000 128 -5.9540 2.00000 129 -5.8813 2.00000 130 -5.8802 2.00000 131 -5.8462 2.00000 132 -5.7618 2.00000 133 -5.4541 2.00000 134 -5.3833 2.00000 135 -5.2307 2.00000 136 -5.2133 2.00000 137 -5.0104 2.00000 138 -4.9521 2.00000 139 -4.8645 2.00000 140 -4.7135 2.00000 141 -4.5570 2.00000 142 -4.4409 2.00000 143 -4.3933 2.00000 144 -4.3062 2.00000 145 -4.2246 2.00000 146 -4.1680 2.00000 147 -3.9340 2.00000 148 -3.9012 2.00000 149 -3.7708 2.00000 150 -3.7701 2.00000 151 -3.6748 2.00000 152 -3.6685 2.00000 153 -3.4529 2.00000 154 -3.3868 2.00000 155 -2.4720 2.00000 156 -2.3915 2.00000 157 -2.2051 2.00000 158 -2.1170 2.00000 159 -1.9131 1.97295 160 -1.8809 1.80575 161 -1.8272 0.82656 162 -0.6133 0.00000 163 -0.0992 0.00000 164 -0.0378 0.00000 165 0.6436 0.00000 166 0.9993 0.00000 167 1.4411 0.00000 168 1.5496 0.00000 169 1.7116 0.00000 170 1.8226 0.00000 171 2.0445 0.00000 172 2.1558 0.00000 173 2.4006 0.00000 174 2.4744 0.00000 175 2.6674 0.00000 176 2.6765 0.00000 177 2.7951 0.00000 178 2.8727 0.00000 179 3.0026 0.00000 180 3.0743 0.00000 181 3.0813 0.00000 182 3.1806 0.00000 183 3.1951 0.00000 184 3.3484 0.00000 185 3.3658 0.00000 186 3.5115 0.00000 187 3.5208 0.00000 188 3.5945 0.00000 189 3.6345 0.00000 190 3.7951 0.00000 191 3.8140 0.00000 192 4.0094 0.00000 193 4.0358 0.00000 194 4.1500 0.00000 195 4.2062 0.00000 196 4.2325 0.00000 197 4.2814 0.00000 198 4.3872 0.00000 199 4.5019 0.00000 200 4.5519 0.00000 201 4.6304 0.00000 202 4.7272 0.00000 203 4.9266 0.00000 204 4.9314 0.00000 205 4.9748 0.00000 206 5.0439 0.00000 207 5.1016 0.00000 208 5.2078 0.00000 209 5.3372 0.00000 210 5.3516 0.00000 211 5.3853 0.00000 212 5.3911 0.00000 213 5.4878 0.00000 214 5.5859 0.00000 215 5.5965 0.00000 216 5.6274 0.00000 217 5.6931 0.00000 218 5.7118 0.00000 219 5.7876 0.00000 220 5.8385 0.00000 221 5.8558 0.00000 222 5.9355 0.00000 223 5.9523 0.00000 224 5.9789 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2512 2.00000 2 -28.2428 2.00000 3 -26.3888 2.00000 4 -26.3852 2.00000 5 -25.5811 2.00000 6 -25.5564 2.00000 7 -25.3812 2.00000 8 -25.3642 2.00000 9 -25.1431 2.00000 10 -25.0476 2.00000 11 -24.9308 2.00000 12 -24.9172 2.00000 13 -24.5095 2.00000 14 -24.5009 2.00000 15 -24.4176 2.00000 16 -24.4076 2.00000 17 -24.1464 2.00000 18 -24.1409 2.00000 19 -23.9958 2.00000 20 -23.9714 2.00000 21 -23.8730 2.00000 22 -23.8033 2.00000 23 -23.3965 2.00000 24 -23.3898 2.00000 25 -23.0938 2.00000 26 -23.0855 2.00000 27 -22.1833 2.00000 28 -22.1805 2.00000 29 -21.8378 2.00000 30 -21.8364 2.00000 31 -21.5535 2.00000 32 -21.5112 2.00000 33 -21.1795 2.00000 34 -21.1355 2.00000 35 -20.3245 2.00000 36 -20.3082 2.00000 37 -20.2815 2.00000 38 -20.2640 2.00000 39 -20.0740 2.00000 40 -20.0299 2.00000 41 -14.5827 2.00000 42 -14.4004 2.00000 43 -14.2761 2.00000 44 -14.2687 2.00000 45 -13.6036 2.00000 46 -13.5137 2.00000 47 -13.2608 2.00000 48 -13.2046 2.00000 49 -12.9682 2.00000 50 -12.9498 2.00000 51 -12.8442 2.00000 52 -12.7441 2.00000 53 -12.5232 2.00000 54 -12.3509 2.00000 55 -11.8161 2.00000 56 -11.7701 2.00000 57 -11.4753 2.00000 58 -11.4486 2.00000 59 -11.2464 2.00000 60 -11.2197 2.00000 61 -11.1540 2.00000 62 -11.1254 2.00000 63 -11.0220 2.00000 64 -10.9232 2.00000 65 -10.8096 2.00000 66 -10.7052 2.00000 67 -10.6609 2.00000 68 -10.5855 2.00000 69 -10.4616 2.00000 70 -10.3919 2.00000 71 -10.1306 2.00000 72 -10.0370 2.00000 73 -9.9810 2.00000 74 -9.9533 2.00000 75 -9.9301 2.00000 76 -9.8856 2.00000 77 -9.7860 2.00000 78 -9.7625 2.00000 79 -9.7156 2.00000 80 -9.6637 2.00000 81 -9.5205 2.00000 82 -9.4458 2.00000 83 -9.4275 2.00000 84 -9.3496 2.00000 85 -9.1124 2.00000 86 -8.8219 2.00000 87 -8.5973 2.00000 88 -8.4911 2.00000 89 -8.4693 2.00000 90 -8.3840 2.00000 91 -8.3403 2.00000 92 -8.2978 2.00000 93 -8.2017 2.00000 94 -8.1827 2.00000 95 -8.0844 2.00000 96 -8.0604 2.00000 97 -7.9582 2.00000 98 -7.9445 2.00000 99 -7.9127 2.00000 100 -7.8876 2.00000 101 -7.8242 2.00000 102 -7.8177 2.00000 103 -7.7545 2.00000 104 -7.7176 2.00000 105 -7.6939 2.00000 106 -7.5928 2.00000 107 -7.5857 2.00000 108 -7.5533 2.00000 109 -7.5165 2.00000 110 -7.5163 2.00000 111 -7.4478 2.00000 112 -7.4344 2.00000 113 -7.4003 2.00000 114 -7.3404 2.00000 115 -7.0106 2.00000 116 -6.9779 2.00000 117 -6.7809 2.00000 118 -6.7607 2.00000 119 -6.6843 2.00000 120 -6.6527 2.00000 121 -6.6445 2.00000 122 -6.6115 2.00000 123 -6.3812 2.00000 124 -6.3775 2.00000 125 -6.2363 2.00000 126 -6.1180 2.00000 127 -6.0785 2.00000 128 -6.0613 2.00000 129 -5.8893 2.00000 130 -5.8836 2.00000 131 -5.8572 2.00000 132 -5.8568 2.00000 133 -5.4882 2.00000 134 -5.4330 2.00000 135 -5.2163 2.00000 136 -5.1945 2.00000 137 -4.9995 2.00000 138 -4.9757 2.00000 139 -4.8566 2.00000 140 -4.7856 2.00000 141 -4.5156 2.00000 142 -4.4705 2.00000 143 -4.3392 2.00000 144 -4.2950 2.00000 145 -4.2337 2.00000 146 -4.2264 2.00000 147 -3.9243 2.00000 148 -3.9216 2.00000 149 -3.7607 2.00000 150 -3.7500 2.00000 151 -3.6873 2.00000 152 -3.6857 2.00000 153 -3.4270 2.00000 154 -3.3926 2.00000 155 -2.4435 2.00000 156 -2.4042 2.00000 157 -2.1793 2.00000 158 -2.1363 2.00000 159 -1.9113 1.96918 160 -1.8952 1.91157 161 -1.4836 0.00000 162 -0.7255 0.00000 163 -0.0635 0.00000 164 0.2353 0.00000 165 0.4073 0.00000 166 0.8691 0.00000 167 1.1026 0.00000 168 1.4833 0.00000 169 1.5747 0.00000 170 1.8644 0.00000 171 2.1403 0.00000 172 2.3180 0.00000 173 2.4029 0.00000 174 2.5366 0.00000 175 2.6526 0.00000 176 2.7304 0.00000 177 2.8511 0.00000 178 2.8805 0.00000 179 3.0996 0.00000 180 3.1528 0.00000 181 3.2366 0.00000 182 3.2791 0.00000 183 3.3378 0.00000 184 3.3595 0.00000 185 3.3851 0.00000 186 3.4097 0.00000 187 3.5433 0.00000 188 3.6628 0.00000 189 3.7895 0.00000 190 3.8274 0.00000 191 3.8376 0.00000 192 3.9332 0.00000 193 4.0469 0.00000 194 4.1121 0.00000 195 4.1631 0.00000 196 4.3460 0.00000 197 4.4727 0.00000 198 4.4839 0.00000 199 4.5319 0.00000 200 4.5877 0.00000 201 4.6686 0.00000 202 4.7235 0.00000 203 4.7850 0.00000 204 4.8326 0.00000 205 4.8551 0.00000 206 5.0023 0.00000 207 5.0537 0.00000 208 5.1705 0.00000 209 5.1748 0.00000 210 5.2605 0.00000 211 5.3837 0.00000 212 5.4250 0.00000 213 5.4720 0.00000 214 5.4937 0.00000 215 5.5620 0.00000 216 5.6122 0.00000 217 5.6680 0.00000 218 5.7747 0.00000 219 5.7939 0.00000 220 5.8063 0.00000 221 5.9035 0.00000 222 5.9061 0.00000 223 5.9738 0.00000 224 6.0818 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2493 2.00000 2 -28.2493 2.00000 3 -26.3871 2.00000 4 -26.3871 2.00000 5 -25.5649 2.00000 6 -25.5649 2.00000 7 -25.3926 2.00000 8 -25.3926 2.00000 9 -25.0582 2.00000 10 -25.0582 2.00000 11 -24.9311 2.00000 12 -24.9311 2.00000 13 -24.4547 2.00000 14 -24.4547 2.00000 15 -24.4134 2.00000 16 -24.4133 2.00000 17 -24.1082 2.00000 18 -24.1082 2.00000 19 -24.0795 2.00000 20 -24.0795 2.00000 21 -23.8510 2.00000 22 -23.8510 2.00000 23 -23.3898 2.00000 24 -23.3898 2.00000 25 -23.0920 2.00000 26 -23.0920 2.00000 27 -22.1847 2.00000 28 -22.1847 2.00000 29 -21.8109 2.00000 30 -21.8109 2.00000 31 -21.5540 2.00000 32 -21.5540 2.00000 33 -21.1637 2.00000 34 -21.1637 2.00000 35 -20.3228 2.00000 36 -20.3228 2.00000 37 -20.2539 2.00000 38 -20.2539 2.00000 39 -20.0594 2.00000 40 -20.0593 2.00000 41 -14.4444 2.00000 42 -14.4444 2.00000 43 -14.2728 2.00000 44 -14.2728 2.00000 45 -13.3739 2.00000 46 -13.3739 2.00000 47 -13.2866 2.00000 48 -13.2866 2.00000 49 -12.9860 2.00000 50 -12.9860 2.00000 51 -12.7362 2.00000 52 -12.7362 2.00000 53 -12.5841 2.00000 54 -12.5841 2.00000 55 -11.6610 2.00000 56 -11.6610 2.00000 57 -11.5212 2.00000 58 -11.5212 2.00000 59 -11.3255 2.00000 60 -11.3255 2.00000 61 -11.2241 2.00000 62 -11.2241 2.00000 63 -11.0365 2.00000 64 -11.0365 2.00000 65 -10.7616 2.00000 66 -10.7616 2.00000 67 -10.6145 2.00000 68 -10.6145 2.00000 69 -10.5257 2.00000 70 -10.5257 2.00000 71 -10.0865 2.00000 72 -10.0865 2.00000 73 -9.9781 2.00000 74 -9.9781 2.00000 75 -9.8639 2.00000 76 -9.8639 2.00000 77 -9.6734 2.00000 78 -9.6734 2.00000 79 -9.6314 2.00000 80 -9.6314 2.00000 81 -9.5633 2.00000 82 -9.5633 2.00000 83 -9.4549 2.00000 84 -9.4549 2.00000 85 -8.9617 2.00000 86 -8.9617 2.00000 87 -8.5123 2.00000 88 -8.5123 2.00000 89 -8.3909 2.00000 90 -8.3909 2.00000 91 -8.2917 2.00000 92 -8.2917 2.00000 93 -8.2364 2.00000 94 -8.2364 2.00000 95 -8.0840 2.00000 96 -8.0840 2.00000 97 -7.9779 2.00000 98 -7.9779 2.00000 99 -7.8464 2.00000 100 -7.8464 2.00000 101 -7.7792 2.00000 102 -7.7792 2.00000 103 -7.6463 2.00000 104 -7.6463 2.00000 105 -7.5987 2.00000 106 -7.5987 2.00000 107 -7.5537 2.00000 108 -7.5537 2.00000 109 -7.5337 2.00000 110 -7.5337 2.00000 111 -7.5002 2.00000 112 -7.5002 2.00000 113 -7.3467 2.00000 114 -7.3467 2.00000 115 -7.0735 2.00000 116 -7.0735 2.00000 117 -6.8298 2.00000 118 -6.8298 2.00000 119 -6.6507 2.00000 120 -6.6507 2.00000 121 -6.6104 2.00000 122 -6.6104 2.00000 123 -6.4301 2.00000 124 -6.4301 2.00000 125 -6.1229 2.00000 126 -6.1229 2.00000 127 -6.0169 2.00000 128 -6.0169 2.00000 129 -5.8873 2.00000 130 -5.8873 2.00000 131 -5.8043 2.00000 132 -5.8043 2.00000 133 -5.4030 2.00000 134 -5.4029 2.00000 135 -5.2309 2.00000 136 -5.2308 2.00000 137 -4.9786 2.00000 138 -4.9786 2.00000 139 -4.7756 2.00000 140 -4.7756 2.00000 141 -4.4922 2.00000 142 -4.4922 2.00000 143 -4.3434 2.00000 144 -4.3433 2.00000 145 -4.2325 2.00000 146 -4.2325 2.00000 147 -3.9186 2.00000 148 -3.9186 2.00000 149 -3.7436 2.00000 150 -3.7436 2.00000 151 -3.7020 2.00000 152 -3.7019 2.00000 153 -3.4149 2.00000 154 -3.4149 2.00000 155 -2.4264 2.00000 156 -2.4263 2.00000 157 -2.1607 2.00000 158 -2.1607 2.00000 159 -1.9003 1.93535 160 -1.9003 1.93525 161 -1.4291 0.00000 162 -1.4291 0.00000 163 0.3067 0.00000 164 0.3067 0.00000 165 1.0512 0.00000 166 1.0512 0.00000 167 1.1285 0.00000 168 1.1285 0.00000 169 1.6299 0.00000 170 1.6299 0.00000 171 1.9443 0.00000 172 1.9443 0.00000 173 2.4259 0.00000 174 2.4259 0.00000 175 2.7688 0.00000 176 2.7688 0.00000 177 2.9269 0.00000 178 2.9269 0.00000 179 3.1395 0.00000 180 3.1395 0.00000 181 3.1887 0.00000 182 3.1887 0.00000 183 3.2810 0.00000 184 3.2810 0.00000 185 3.4076 0.00000 186 3.4076 0.00000 187 3.6148 0.00000 188 3.6148 0.00000 189 3.7382 0.00000 190 3.7382 0.00000 191 3.9543 0.00000 192 3.9544 0.00000 193 4.2379 0.00000 194 4.2379 0.00000 195 4.2748 0.00000 196 4.2749 0.00000 197 4.3812 0.00000 198 4.3812 0.00000 199 4.4401 0.00000 200 4.4401 0.00000 201 4.7063 0.00000 202 4.7064 0.00000 203 4.7896 0.00000 204 4.7897 0.00000 205 4.9370 0.00000 206 4.9370 0.00000 207 5.0204 0.00000 208 5.0204 0.00000 209 5.1043 0.00000 210 5.1044 0.00000 211 5.3007 0.00000 212 5.3008 0.00000 213 5.4386 0.00000 214 5.4387 0.00000 215 5.6201 0.00000 216 5.6202 0.00000 217 5.6936 0.00000 218 5.6936 0.00000 219 5.7093 0.00000 220 5.7093 0.00000 221 5.8423 0.00000 222 5.8423 0.00000 223 5.9160 0.00000 224 5.9161 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2480 2.00000 2 -28.2460 2.00000 3 -26.3873 2.00000 4 -26.3867 2.00000 5 -25.5743 2.00000 6 -25.5490 2.00000 7 -25.3986 2.00000 8 -25.3982 2.00000 9 -25.0559 2.00000 10 -25.0501 2.00000 11 -24.9583 2.00000 12 -24.9298 2.00000 13 -24.5151 2.00000 14 -24.5085 2.00000 15 -24.4131 2.00000 16 -24.4122 2.00000 17 -24.1471 2.00000 18 -24.1408 2.00000 19 -24.0032 2.00000 20 -23.9565 2.00000 21 -23.8665 2.00000 22 -23.8108 2.00000 23 -23.3933 2.00000 24 -23.3927 2.00000 25 -23.0971 2.00000 26 -23.0826 2.00000 27 -22.1824 2.00000 28 -22.1816 2.00000 29 -21.8456 2.00000 30 -21.8328 2.00000 31 -21.5445 2.00000 32 -21.5099 2.00000 33 -21.1894 2.00000 34 -21.1316 2.00000 35 -20.3253 2.00000 36 -20.3100 2.00000 37 -20.2775 2.00000 38 -20.2667 2.00000 39 -20.0725 2.00000 40 -20.0301 2.00000 41 -14.5416 2.00000 42 -14.4755 2.00000 43 -14.2787 2.00000 44 -14.2672 2.00000 45 -13.5350 2.00000 46 -13.3644 2.00000 47 -13.2763 2.00000 48 -13.2719 2.00000 49 -13.0447 2.00000 50 -13.0049 2.00000 51 -12.8265 2.00000 52 -12.7667 2.00000 53 -12.5432 2.00000 54 -12.4014 2.00000 55 -11.6845 2.00000 56 -11.6225 2.00000 57 -11.5139 2.00000 58 -11.5110 2.00000 59 -11.3297 2.00000 60 -11.2025 2.00000 61 -11.1617 2.00000 62 -11.1148 2.00000 63 -10.9688 2.00000 64 -10.9591 2.00000 65 -10.8056 2.00000 66 -10.7165 2.00000 67 -10.7000 2.00000 68 -10.5855 2.00000 69 -10.4811 2.00000 70 -10.4330 2.00000 71 -10.0611 2.00000 72 -10.0200 2.00000 73 -9.9742 2.00000 74 -9.9437 2.00000 75 -9.9168 2.00000 76 -9.8994 2.00000 77 -9.7879 2.00000 78 -9.7064 2.00000 79 -9.7013 2.00000 80 -9.5931 2.00000 81 -9.5721 2.00000 82 -9.5024 2.00000 83 -9.4333 2.00000 84 -9.3644 2.00000 85 -9.0320 2.00000 86 -9.0249 2.00000 87 -8.6017 2.00000 88 -8.4903 2.00000 89 -8.4183 2.00000 90 -8.3955 2.00000 91 -8.3832 2.00000 92 -8.2938 2.00000 93 -8.1684 2.00000 94 -8.1405 2.00000 95 -8.1329 2.00000 96 -8.0448 2.00000 97 -8.0022 2.00000 98 -7.9651 2.00000 99 -7.9125 2.00000 100 -7.8740 2.00000 101 -7.7965 2.00000 102 -7.7520 2.00000 103 -7.6952 2.00000 104 -7.6738 2.00000 105 -7.6153 2.00000 106 -7.6137 2.00000 107 -7.5644 2.00000 108 -7.5581 2.00000 109 -7.5186 2.00000 110 -7.5081 2.00000 111 -7.4608 2.00000 112 -7.4428 2.00000 113 -7.3961 2.00000 114 -7.3516 2.00000 115 -7.1173 2.00000 116 -7.0577 2.00000 117 -6.8569 2.00000 118 -6.7792 2.00000 119 -6.6573 2.00000 120 -6.6428 2.00000 121 -6.6201 2.00000 122 -6.5478 2.00000 123 -6.4476 2.00000 124 -6.2774 2.00000 125 -6.2076 2.00000 126 -6.1478 2.00000 127 -6.1164 2.00000 128 -6.0694 2.00000 129 -5.9029 2.00000 130 -5.8836 2.00000 131 -5.8527 2.00000 132 -5.8501 2.00000 133 -5.5144 2.00000 134 -5.3882 2.00000 135 -5.1971 2.00000 136 -5.1948 2.00000 137 -4.9871 2.00000 138 -4.9740 2.00000 139 -4.8435 2.00000 140 -4.8186 2.00000 141 -4.5152 2.00000 142 -4.4656 2.00000 143 -4.3572 2.00000 144 -4.3010 2.00000 145 -4.2338 2.00000 146 -4.2084 2.00000 147 -3.9308 2.00000 148 -3.9103 2.00000 149 -3.7817 2.00000 150 -3.7331 2.00000 151 -3.7145 2.00000 152 -3.6789 2.00000 153 -3.4143 2.00000 154 -3.3941 2.00000 155 -2.4599 2.00000 156 -2.3987 2.00000 157 -2.1800 2.00000 158 -2.1276 2.00000 159 -1.9022 1.94262 160 -1.9011 1.93870 161 -1.1765 0.00000 162 -1.1200 0.00000 163 -0.1564 0.00000 164 0.0107 0.00000 165 0.7635 0.00000 166 0.9673 0.00000 167 1.2914 0.00000 168 1.5775 0.00000 169 1.7733 0.00000 170 1.8542 0.00000 171 1.9961 0.00000 172 2.0510 0.00000 173 2.5098 0.00000 174 2.5263 0.00000 175 2.5982 0.00000 176 2.7424 0.00000 177 2.8055 0.00000 178 2.8604 0.00000 179 3.0117 0.00000 180 3.0581 0.00000 181 3.2142 0.00000 182 3.2620 0.00000 183 3.3063 0.00000 184 3.3632 0.00000 185 3.4056 0.00000 186 3.4291 0.00000 187 3.5642 0.00000 188 3.6164 0.00000 189 3.6740 0.00000 190 3.7503 0.00000 191 3.8603 0.00000 192 3.8966 0.00000 193 4.0514 0.00000 194 4.1991 0.00000 195 4.3115 0.00000 196 4.3280 0.00000 197 4.4065 0.00000 198 4.4846 0.00000 199 4.5180 0.00000 200 4.5410 0.00000 201 4.7206 0.00000 202 4.8016 0.00000 203 4.8253 0.00000 204 4.9104 0.00000 205 4.9618 0.00000 206 5.0155 0.00000 207 5.0572 0.00000 208 5.1046 0.00000 209 5.2388 0.00000 210 5.2797 0.00000 211 5.3519 0.00000 212 5.3733 0.00000 213 5.4835 0.00000 214 5.4940 0.00000 215 5.5402 0.00000 216 5.5998 0.00000 217 5.6604 0.00000 218 5.6666 0.00000 219 5.7416 0.00000 220 5.7872 0.00000 221 5.8043 0.00000 222 5.8824 0.00000 223 5.9257 0.00000 224 5.9600 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.004 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.024 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.010 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.009 0.003 0.001 0.001 -0.000 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.21155 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.70752 78864.73625-85374.98023 -316.38135 562.94004 111.33171 Hartree 83504.88551 83758.34891-77801.44661 -123.54565 262.61077 87.37725 E(xc) -1469.83138 -1470.17390 -1472.61422 -1.06939 1.59458 0.18486 Local ************************158837.67447 391.37977 -750.88142 -199.63844 n-local -844.20007 -838.23528 -852.44195 -2.04221 2.15431 0.76103 augment 206.56942 210.98899 218.29885 3.07610 -4.93122 0.17148 Kinetic 6060.26610 6110.36076 6234.69416 47.92665 -72.72999 0.25368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67873 -6.74811 -5.82639 0.03703 0.16653 -0.05691 ------------------------------------------------------------------------------------- Total 1.92334 -3.40043 -3.90327 -0.61904 0.92361 0.38465 in kB 1.66023 -2.93526 -3.36931 -0.53436 0.79726 0.33203 external pressure = -1.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E+01 -.923E+00 0.148E+03 -.281E+01 0.110E+01 -.149E+03 -.847E+00 -.149E+00 0.136E+01 -.619E-04 -.226E-03 -.117E-02 0.367E+01 -.923E+00 0.148E+03 -.281E+01 0.110E+01 -.149E+03 -.847E+00 -.149E+00 0.136E+01 -.726E-04 -.121E-03 -.117E-02 0.293E+01 -.220E+01 -.279E+03 -.320E+01 0.168E+01 0.278E+03 0.292E+00 0.561E+00 0.129E+01 -.307E-04 -.128E-03 0.225E-03 0.293E+01 -.220E+01 -.279E+03 -.320E+01 0.168E+01 0.278E+03 0.292E+00 0.561E+00 0.129E+01 -.309E-04 -.122E-03 0.227E-03 -.404E+01 -.128E+02 -.288E+03 0.315E+01 0.143E+02 0.283E+03 0.927E+00 -.143E+01 0.538E+01 -.128E-03 -.614E-04 -.945E-03 0.433E+01 0.628E+01 0.993E+03 -.592E+01 -.873E+01 -.999E+03 0.158E+01 0.246E+01 0.630E+01 -.259E-03 -.516E-03 -.411E-02 -.404E+01 -.128E+02 -.288E+03 0.315E+01 0.143E+02 0.283E+03 0.927E+00 -.143E+01 0.538E+01 -.123E-03 -.170E-04 -.912E-03 0.433E+01 0.628E+01 0.993E+03 -.592E+01 -.873E+01 -.999E+03 0.158E+01 0.246E+01 0.630E+01 -.302E-03 -.689E-03 -.414E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.813E+01 0.713E-03 -.314E-03 -.162E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.295E+02 0.145E+02 -.131E-02 -.216E-03 -.265E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.198E+03 -.355E+02 0.213E+02 0.813E+01 0.719E-03 -.332E-03 -.167E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.295E+02 0.145E+02 -.821E-03 -.175E-03 -.289E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.131E+02 -.318E+02 0.576E-03 0.722E-03 -.231E-03 -.188E+01 0.221E+03 0.127E+04 0.212E+01 -.260E+03 -.131E+04 -.230E+00 0.391E+02 0.370E+02 0.278E-04 -.299E-03 -.149E-02 -.333E+02 -.101E+03 -.824E+03 0.369E+02 0.114E+03 0.856E+03 -.361E+01 -.131E+02 -.318E+02 0.578E-03 0.749E-03 -.222E-03 -.188E+01 0.221E+03 0.127E+04 0.212E+01 -.260E+03 -.131E+04 -.230E+00 0.391E+02 0.370E+02 -.345E-04 -.442E-03 -.103E-02 0.527E+01 -.185E+03 0.850E+02 -.660E+01 0.220E+03 -.120E+03 0.132E+01 -.360E+02 0.350E+02 0.822E-03 0.899E-03 -.231E-02 0.573E+02 0.111E+03 0.501E+03 -.631E+02 -.125E+03 -.471E+03 0.577E+01 0.139E+02 -.298E+02 -.621E-04 0.445E-03 -.368E-02 0.527E+01 -.185E+03 0.850E+02 -.660E+01 0.220E+03 -.120E+03 0.132E+01 -.360E+02 0.350E+02 0.834E-03 0.102E-02 -.231E-02 0.573E+02 0.111E+03 0.501E+03 -.631E+02 -.125E+03 -.471E+03 0.577E+01 0.139E+02 -.298E+02 -.965E-04 0.481E-03 -.332E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.475E+01 0.615E-03 0.115E-02 -.151E-02 -.245E+03 -.930E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.676E+01 -.113E-02 -.341E-03 -.366E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.475E+01 0.628E-03 0.116E-02 -.145E-02 -.245E+03 -.930E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.676E+01 -.110E-02 -.424E-03 -.345E-02 -.208E+02 -.222E+02 0.230E+03 0.124E+02 0.235E+02 -.269E+03 0.834E+01 -.132E+01 0.388E+02 -.184E-03 0.265E-03 -.941E-03 0.235E+02 0.374E+02 0.580E+03 -.167E+02 -.476E+02 -.553E+03 -.688E+01 0.102E+02 -.267E+02 0.924E-03 -.193E-02 -.412E-02 -.208E+02 -.222E+02 0.230E+03 0.124E+02 0.235E+02 -.269E+03 0.834E+01 -.132E+01 0.388E+02 -.119E-03 0.431E-03 -.105E-02 0.235E+02 0.374E+02 0.580E+03 -.167E+02 -.476E+02 -.553E+03 -.688E+01 0.102E+02 -.267E+02 0.706E-03 -.135E-02 -.406E-02 -.339E+02 0.308E+02 0.621E+02 0.714E+02 -.443E+02 -.454E+02 -.376E+02 0.135E+02 -.168E+02 -.172E-02 0.145E-02 -.332E-02 0.517E+02 -.588E+02 0.782E+03 -.777E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.707E+01 0.361E-03 -.689E-04 -.239E-02 -.339E+02 0.308E+02 0.621E+02 0.714E+02 -.443E+02 -.454E+02 -.376E+02 0.135E+02 -.168E+02 -.170E-02 0.128E-02 -.326E-02 0.517E+02 -.588E+02 0.782E+03 -.777E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.707E+01 0.201E-03 -.654E-03 -.238E-02 0.482E+02 -.237E+02 0.191E+03 -.688E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.229E-02 -.102E-02 -.224E-02 -.512E+02 -.650E+01 0.502E+03 0.360E+02 -.889E+01 -.478E+03 0.152E+02 0.154E+02 -.245E+02 -.393E-03 -.603E-04 -.427E-02 0.482E+02 -.237E+02 0.191E+03 -.688E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.224E-02 -.782E-03 -.205E-02 -.512E+02 -.650E+01 0.502E+03 0.360E+02 -.889E+01 -.478E+03 0.152E+02 0.154E+02 -.245E+02 -.486E-03 -.560E-04 -.454E-02 0.817E+01 -.202E+01 -.748E+03 -.249E+02 0.306E+01 0.776E+03 0.167E+02 -.103E+01 -.270E+02 0.203E-02 -.127E-03 -.997E-03 0.904E+01 0.373E+01 -.108E+04 -.257E+02 0.170E+02 0.110E+04 0.167E+02 -.207E+02 -.268E+02 -.221E-03 0.494E-03 0.543E-03 0.817E+01 -.202E+01 -.748E+03 -.249E+02 0.306E+01 0.776E+03 0.167E+02 -.103E+01 -.270E+02 0.203E-02 -.109E-03 -.101E-02 0.904E+01 0.373E+01 -.108E+04 -.257E+02 0.170E+02 0.110E+04 0.167E+02 -.207E+02 -.268E+02 -.220E-03 0.500E-03 0.552E-03 0.646E+01 0.316E+01 -.811E+03 0.764E+01 -.134E+01 0.839E+03 -.141E+02 -.181E+01 -.282E+02 -.775E-03 -.227E-03 0.785E-03 -.294E+02 0.138E+02 -.105E+04 0.659E+02 -.527E+01 0.106E+04 -.365E+02 -.853E+01 -.610E+01 0.168E-02 -.476E-03 0.300E-03 0.646E+01 0.316E+01 -.811E+03 0.764E+01 -.134E+01 0.839E+03 -.141E+02 -.181E+01 -.282E+02 -.772E-03 -.245E-03 0.796E-03 -.294E+02 0.138E+02 -.105E+04 0.659E+02 -.527E+01 0.106E+04 -.365E+02 -.853E+01 -.610E+01 0.168E-02 -.479E-03 0.293E-03 -.112E+02 -.408E+02 -.108E+04 0.242E+02 0.490E+02 0.105E+04 -.129E+02 -.822E+01 0.383E+02 -.554E-03 -.147E-02 0.195E-02 0.659E+01 -.255E+01 -.432E+03 -.604E+01 0.113E+02 0.459E+03 -.542E+00 -.880E+01 -.272E+02 0.898E-03 -.184E-03 -.665E-03 -.112E+02 -.408E+02 -.108E+04 0.242E+02 0.490E+02 0.105E+04 -.129E+02 -.822E+01 0.383E+02 -.554E-03 -.147E-02 0.195E-02 0.659E+01 -.255E+01 -.432E+03 -.604E+01 0.113E+02 0.459E+03 -.542E+00 -.880E+01 -.272E+02 0.904E-03 -.217E-03 -.702E-03 0.134E+02 -.442E+02 -.288E+02 -.158E+02 0.497E+02 0.345E+02 0.243E+01 -.548E+01 -.569E+01 0.467E-04 0.185E-04 -.257E-03 0.296E+01 0.179E+02 0.173E+03 -.106E+01 -.210E+02 -.178E+03 -.187E+01 0.312E+01 0.498E+01 0.141E-03 -.151E-03 -.712E-03 0.134E+02 -.442E+02 -.288E+02 -.158E+02 0.497E+02 0.345E+02 0.243E+01 -.548E+01 -.569E+01 0.519E-04 0.254E-04 -.277E-03 0.296E+01 0.179E+02 0.173E+03 -.106E+01 -.210E+02 -.178E+03 -.187E+01 0.312E+01 0.498E+01 0.101E-03 -.606E-04 -.684E-03 -.457E+02 0.330E+02 -.238E+01 0.513E+02 -.380E+02 0.580E+01 -.559E+01 0.499E+01 -.337E+01 0.683E-04 -.231E-04 -.280E-03 0.372E+02 -.212E+02 0.127E+03 -.420E+02 0.261E+02 -.129E+03 0.483E+01 -.488E+01 0.184E+01 -.510E-05 -.109E-04 -.679E-03 -.457E+02 0.330E+02 -.238E+01 0.513E+02 -.380E+02 0.580E+01 -.559E+01 0.499E+01 -.337E+01 0.765E-04 0.884E-05 -.296E-03 0.372E+02 -.212E+02 0.127E+03 -.420E+02 0.261E+02 -.129E+03 0.483E+01 -.488E+01 0.184E+01 -.344E-04 0.788E-04 -.679E-03 0.541E+02 0.439E+02 0.582E+02 -.599E+02 -.486E+02 -.617E+02 0.585E+01 0.469E+01 0.349E+01 -.157E-03 0.487E-04 -.553E-03 -.377E+02 -.220E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.708E+00 0.234E-03 0.154E-03 -.615E-03 0.541E+02 0.439E+02 0.582E+02 -.599E+02 -.486E+02 -.617E+02 0.585E+01 0.469E+01 0.349E+01 -.152E-03 0.641E-05 -.547E-03 -.377E+02 -.220E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.708E+00 0.183E-03 0.766E-04 -.618E-03 0.327E+02 -.632E+02 0.861E+01 -.358E+02 0.708E+02 -.805E+01 0.314E+01 -.761E+01 -.538E+00 -.120E-03 0.105E-03 -.448E-03 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.874E+00 0.591E+01 0.444E+01 0.226E-05 -.209E-03 -.693E-03 0.327E+02 -.632E+02 0.861E+01 -.358E+02 0.708E+02 -.805E+01 0.314E+01 -.761E+01 -.538E+00 -.114E-03 0.910E-04 -.424E-03 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.874E+00 0.591E+01 0.444E+01 -.167E-04 -.290E-03 -.674E-03 -.670E+02 -.673E+01 0.624E+02 0.746E+02 0.653E+01 -.643E+02 -.758E+01 0.186E+00 0.195E+01 -.169E-03 -.928E-04 -.491E-03 -.270E+01 -.277E+01 0.158E+03 -.978E-01 0.328E+01 -.162E+03 0.283E+01 -.499E+00 0.453E+01 -.180E-03 0.382E-05 -.833E-03 -.670E+02 -.673E+01 0.624E+02 0.746E+02 0.653E+01 -.643E+02 -.758E+01 0.186E+00 0.195E+01 -.141E-03 -.578E-04 -.468E-03 -.270E+01 -.277E+01 0.158E+03 -.978E-01 0.328E+01 -.162E+03 0.283E+01 -.499E+00 0.453E+01 -.208E-03 -.614E-06 -.857E-03 0.302E+02 0.348E+02 0.837E+02 -.326E+02 -.394E+02 -.878E+02 0.243E+01 0.454E+01 0.409E+01 -.628E-04 -.131E-04 -.531E-03 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.431E+02 -.108E+03 -.676E+01 -.424E+01 0.120E+01 0.159E-03 0.138E-03 -.656E-03 0.302E+02 0.348E+02 0.837E+02 -.326E+02 -.394E+02 -.878E+02 0.243E+01 0.454E+01 0.409E+01 -.626E-04 0.128E-04 -.501E-03 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.431E+02 -.108E+03 -.676E+01 -.424E+01 0.120E+01 0.158E-03 0.110E-03 -.675E-03 0.495E+01 -.172E+02 -.456E+02 -.627E+01 0.212E+02 0.403E+02 0.131E+01 -.397E+01 0.529E+01 0.120E-03 0.686E-06 -.163E-03 0.153E+02 0.685E+02 -.159E+03 -.161E+02 -.762E+02 0.157E+03 0.796E+00 0.765E+01 0.157E+01 -.587E-04 -.144E-04 0.125E-03 0.495E+01 -.172E+02 -.456E+02 -.627E+01 0.212E+02 0.403E+02 0.131E+01 -.397E+01 0.529E+01 0.120E-03 0.390E-05 -.168E-03 0.153E+02 0.685E+02 -.159E+03 -.161E+02 -.762E+02 0.157E+03 0.796E+00 0.765E+01 0.157E+01 -.585E-04 -.145E-04 0.127E-03 -.485E+02 0.139E+02 -.977E+02 0.545E+02 -.178E+02 0.960E+02 -.600E+01 0.381E+01 0.165E+01 0.550E-04 0.146E-04 -.658E-04 -.494E+02 -.140E+02 -.138E+03 0.552E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.386E+01 -.523E-04 0.786E-05 0.101E-03 -.485E+02 0.139E+02 -.977E+02 0.545E+02 -.178E+02 0.960E+02 -.600E+01 0.381E+01 0.165E+01 0.552E-04 0.191E-04 -.673E-04 -.494E+02 -.140E+02 -.138E+03 0.552E+02 0.160E+02 0.134E+03 -.580E+01 -.198E+01 0.386E+01 -.522E-04 0.949E-05 0.103E-03 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.552E+01 0.398E+01 0.166E+01 -.266E-04 -.399E-05 0.407E-04 0.709E+02 -.267E+02 -.214E+03 -.781E+02 0.294E+02 0.218E+03 0.718E+01 -.275E+01 -.329E+01 0.484E-05 -.312E-04 0.253E-03 0.418E+02 0.198E+02 -.109E+03 -.474E+02 -.238E+02 0.108E+03 0.552E+01 0.398E+01 0.166E+01 -.264E-04 -.815E-05 0.417E-04 0.709E+02 -.267E+02 -.214E+03 -.781E+02 0.294E+02 0.218E+03 0.718E+01 -.275E+01 -.329E+01 0.495E-05 -.319E-04 0.252E-03 -.340E+01 -.195E+02 -.538E+02 0.449E+01 0.237E+02 0.484E+02 -.109E+01 -.421E+01 0.537E+01 -.623E-04 -.106E-04 -.268E-05 0.663E+01 0.482E+02 -.131E+03 -.835E+01 -.541E+02 0.127E+03 0.171E+01 0.589E+01 0.385E+01 0.127E-03 0.111E-03 0.145E-03 -.340E+01 -.195E+02 -.538E+02 0.449E+01 0.237E+02 0.484E+02 -.109E+01 -.421E+01 0.537E+01 -.616E-04 -.142E-04 0.165E-05 0.663E+01 0.482E+02 -.131E+03 -.835E+01 -.541E+02 0.127E+03 0.171E+01 0.589E+01 0.385E+01 0.127E-03 0.112E-03 0.143E-03 0.638E+02 -.416E+02 -.223E+03 -.701E+02 0.456E+02 0.227E+03 0.630E+01 -.400E+01 -.389E+01 -.104E-03 -.399E-04 0.412E-03 0.386E+02 0.298E+01 -.424E+01 -.451E+02 -.370E+01 -.331E+00 0.653E+01 0.689E+00 0.457E+01 0.413E-04 -.381E-04 -.169E-03 0.638E+02 -.416E+02 -.223E+03 -.701E+02 0.456E+02 0.227E+03 0.630E+01 -.400E+01 -.389E+01 -.104E-03 -.404E-04 0.413E-03 0.386E+02 0.298E+01 -.424E+01 -.451E+02 -.370E+01 -.331E+00 0.653E+01 0.689E+00 0.457E+01 0.432E-04 -.455E-04 -.176E-03 -.404E+02 0.457E+02 -.239E+03 0.444E+02 -.508E+02 0.244E+03 -.402E+01 0.508E+01 -.531E+01 0.132E-04 -.473E-04 0.385E-03 -.322E+02 0.193E+02 -.114E+02 0.385E+02 -.217E+02 0.755E+01 -.626E+01 0.239E+01 0.382E+01 -.535E-04 0.283E-04 -.159E-03 -.404E+02 0.457E+02 -.239E+03 0.444E+02 -.508E+02 0.244E+03 -.402E+01 0.508E+01 -.531E+01 0.132E-04 -.467E-04 0.385E-03 -.322E+02 0.193E+02 -.114E+02 0.385E+02 -.217E+02 0.755E+01 -.626E+01 0.239E+01 0.382E+01 -.529E-04 0.339E-04 -.149E-03 ----------------------------------------------------------------------------------------------- 0.147E+02 0.440E+02 0.933E+02 0.433E-12 0.959E-12 -.241E-11 -.147E+02 -.440E+02 -.932E+02 -.106E-02 -.438E-02 -.879E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13004 -0.11251 15.12316 0.034222 0.030464 -0.026771 3.47520 4.83778 15.12316 0.034222 0.030464 -0.026771 6.89009 9.09929 21.19331 0.029146 0.028284 0.004824 3.28486 4.14900 21.19331 0.029146 0.028284 0.004824 3.14370 8.13692 18.86305 0.038588 0.052258 -0.007209 3.85848 1.64288 12.58875 -0.009580 0.020442 0.068839 6.74893 3.18662 18.86305 0.038588 0.052258 -0.007209 0.25324 6.59317 12.58875 -0.009580 0.020442 0.068839 0.78548 2.37767 18.70807 0.001104 0.005916 -0.008420 6.41029 7.61049 12.38768 0.003262 -0.005336 -0.020245 4.39072 7.32796 18.70807 0.001104 0.005916 -0.008420 2.80505 2.66020 12.38768 0.003262 -0.005336 -0.020245 3.20906 8.79705 20.26834 0.002902 -0.013332 -0.014084 3.86338 0.57773 11.61890 0.002835 -0.037749 -0.038403 6.81429 3.84676 20.26834 0.002902 -0.013332 -0.014084 0.25814 5.52802 11.61890 0.002835 -0.037749 -0.038403 3.04296 9.17448 17.86096 -0.011302 -0.051266 0.078497 3.62604 1.01939 14.01440 0.007101 -0.005386 0.033576 6.64820 4.22419 17.86096 -0.011302 -0.051266 0.078497 0.02080 5.96969 14.01440 0.007101 -0.005386 0.033576 1.98098 7.20686 18.88511 0.005190 0.001906 0.011977 5.20130 2.33923 12.69141 -0.029070 -0.006296 -0.004110 5.58622 2.25657 18.88511 0.005190 0.001906 0.011977 1.59606 7.28953 12.69141 -0.029070 -0.006296 -0.004110 1.29155 0.77896 16.39303 -0.038836 -0.002149 -0.039203 5.37608 8.90281 14.32470 -0.033508 0.023600 0.028293 4.89679 5.72926 16.39303 -0.038836 -0.002149 -0.039203 1.77084 3.95252 14.32470 -0.033508 0.023600 0.028293 2.08225 4.97631 16.84673 -0.053055 -0.002324 -0.043096 4.84969 4.76369 13.70298 -0.019175 -0.016418 0.023998 5.68749 0.02601 16.84673 -0.053055 -0.002324 -0.043096 1.24446 9.71398 13.70298 -0.019175 -0.016418 0.023998 0.54994 7.81691 15.82749 0.042441 0.016718 0.006635 6.62155 1.92880 14.73694 -0.023982 0.009074 -0.053544 4.15518 2.86662 15.82749 0.042441 0.016718 0.006635 3.01632 6.87910 14.73694 -0.023982 0.009074 -0.053544 1.17025 0.60850 20.57649 -0.035535 -0.000337 0.021402 1.29281 7.93271 21.93340 0.019515 0.030269 -0.005424 4.77548 5.55879 20.57649 -0.035535 -0.000337 0.021402 4.89804 2.98242 21.93340 0.019515 0.030269 -0.005424 1.68311 5.40884 20.77956 0.005843 -0.003353 0.001823 1.98019 2.72319 22.07652 0.015341 -0.004709 -0.000917 5.28835 0.45854 20.77956 0.005843 -0.003353 0.001823 5.58543 7.67348 22.07652 0.015341 -0.004709 -0.000917 3.41312 5.06641 23.14213 0.038973 -0.016110 0.002693 3.21573 3.22416 19.43005 0.010526 0.007119 0.006904 7.01835 0.11612 23.14213 0.038973 -0.016110 0.002693 6.82097 8.17446 19.43005 0.010526 0.007119 0.006904 1.01439 1.41154 17.08207 0.002125 -0.017194 0.014992 5.69466 8.38744 13.48989 0.037663 -0.014519 -0.030724 4.61962 6.36183 17.08207 0.002125 -0.017194 0.014992 2.08942 3.43714 13.48989 0.037663 -0.014519 -0.030724 1.95049 0.19415 16.81743 0.020812 -0.019444 0.031412 4.69851 9.59789 14.05309 0.021466 -0.000050 -0.001816 5.55572 5.14444 16.81743 0.020812 -0.019444 0.031412 1.09327 4.64760 14.05309 0.021466 -0.000050 -0.001816 1.37481 4.43940 16.43374 0.026264 0.003102 0.021767 5.72673 5.23359 13.79555 -0.001125 -0.013826 -0.016698 4.98005 9.38969 16.43374 0.026264 0.003102 0.021767 2.12150 0.28330 13.79555 -0.001125 -0.013826 -0.016698 1.69179 5.87254 16.89965 0.013147 0.007810 -0.014670 4.98293 3.96472 13.11868 0.016882 0.034902 0.026859 5.29703 0.92225 16.89965 0.013147 0.007810 -0.014670 1.37770 8.91502 13.11868 0.016882 0.034902 0.026859 1.50763 7.79021 15.57638 -0.047786 -0.001279 -0.003738 6.06544 2.04284 13.84960 0.018693 -0.005542 0.039939 5.11286 2.83992 15.57638 -0.047786 -0.001279 -0.003738 2.46021 6.99313 13.84960 0.018693 -0.005542 0.039939 0.19360 7.11153 15.17594 -0.030497 -0.022741 -0.019225 0.23285 2.44638 14.58152 -0.007874 -0.018392 0.004738 3.79883 2.16124 15.17594 -0.030497 -0.022741 -0.019225 3.83808 7.39667 14.58152 -0.007874 -0.018392 0.004738 0.98052 1.20553 19.77537 -0.019082 0.000515 -0.002709 1.20057 6.97055 21.72343 -0.003456 -0.008958 -0.044079 4.58575 6.15582 19.77537 -0.019082 0.000515 -0.002709 4.80580 2.02026 21.72343 -0.003456 -0.008958 -0.044079 1.99142 0.08502 20.33936 -0.007161 -0.021755 0.007924 2.09405 8.19432 21.38682 -0.009133 0.007161 -0.010271 5.59665 5.03532 20.33936 -0.007161 -0.021755 0.007924 5.69929 3.24402 21.38682 -0.009133 0.007161 -0.010271 0.88954 4.83817 20.52588 -0.023312 -0.002066 0.028708 1.13914 3.03571 22.45009 0.009644 0.029110 -0.011292 4.49478 -0.11212 20.52588 -0.023312 -0.002066 0.028708 4.74437 7.98601 22.45009 0.009644 0.029110 -0.011292 1.83715 6.02483 19.98935 0.013475 -0.018304 -0.031751 1.72183 1.91255 21.54168 0.007715 0.001135 -0.018412 5.44238 1.07453 19.98935 0.013475 -0.018304 -0.031751 5.32707 6.86284 21.54168 0.007715 0.001135 -0.018412 2.68771 5.51087 23.61260 -0.040154 0.015891 0.000910 2.41568 3.13427 18.86193 0.012008 -0.010967 0.015434 6.29294 0.56057 23.61260 -0.040154 0.015891 0.000910 6.02092 8.08456 18.86193 0.012008 -0.010967 0.015434 0.25396 -0.46795 23.78272 -0.008096 0.003553 -0.032467 0.41218 7.86618 18.93457 -0.005162 0.010573 0.017133 3.85919 4.48235 23.78272 -0.008096 0.003553 -0.032467 4.01741 2.91589 18.93457 -0.005162 0.010573 0.017133 ----------------------------------------------------------------------------------- total drift: 0.000152 -0.001040 0.003544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5766696806 eV energy without entropy= -504.5616456890 energy(sigma->0) = -504.56915768 d Force = 0.5047405E-04[-0.428E-05, 0.105E-03] d Energy = 0.5240213E-04-0.193E-05 d Force =-0.3279455E+01[-0.328E+01,-0.328E+01] d Ewald =-0.3279455E+01 0.158E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5155270E-03 (-0.2341403E-01) number of electron 319.9999984 magnetization augmentation part 24.2796080 magnetization free energy = -0.499365635034E+03 energy without entropy= -0.499350503122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4781781E-03 (-0.5294252E-03) number of electron 319.9999984 magnetization augmentation part 24.2812252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 0.9326 free energy = -0.499366113212E+03 energy without entropy= -0.499351485098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4629766E-04 (-0.1454276E-04) number of electron 319.9999984 magnetization augmentation part 24.2754237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 0.9857 0.4349 free energy = -0.499366159509E+03 energy without entropy= -0.499349881582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2661516E-04 (-0.9612141E-05) number of electron 319.9999984 magnetization augmentation part 24.2837351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 1.8737 1.0029 0.1983 free energy = -0.499366132894E+03 energy without entropy= -0.499352245373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5061910E-04 (-0.5799099E-05) number of electron 319.9999984 magnetization augmentation part 24.2801178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 2.3149 0.9810 0.9810 0.1975 free energy = -0.499366082275E+03 energy without entropy= -0.499351069819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1482400E-05 (-0.1607699E-05) number of electron 319.9999984 magnetization augmentation part 24.2801178 magnetization free energy = -0.499366083758E+03 energy without entropy= -0.499351107005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5718 2 -41.5718 3 -44.5604 4 -44.5604 5 -99.8262 6 -96.0088 7 -99.8262 8 -96.0086 9 -79.5901 10 -75.7014 11 -79.5901 12 -75.7018 13 -79.8196 14 -75.3147 15 -79.8196 16 -75.3142 17 -79.1650 18 -76.1437 19 -79.1650 20 -76.1436 21 -79.5244 22 -75.9516 23 -79.5244 24 -75.9512 25 -78.3421 26 -77.0694 27 -78.3421 28 -77.0695 29 -78.6539 30 -76.5298 31 -78.6539 32 -76.5297 33 -77.5092 34 -77.3576 35 -77.5092 36 -77.3576 37 -80.5095 38 -80.6241 39 -80.5095 40 -80.6241 41 -80.4668 42 -80.8010 43 -80.4668 44 -80.8010 45 -81.7182 46 -79.7984 47 -81.7182 48 -79.7984 49 -42.2703 50 -39.5907 51 -42.2703 52 -39.5908 53 -42.0774 54 -40.1723 55 -42.0774 56 -40.1723 57 -42.3688 58 -39.7848 59 -42.3688 60 -39.7848 61 -42.3937 62 -39.7104 63 -42.3937 64 -39.7104 65 -41.1865 66 -39.6016 67 -41.1865 68 -39.6015 69 -40.2317 70 -41.1062 71 -40.2317 72 -41.1062 73 -43.3151 74 -44.1606 75 -43.3151 76 -44.1606 77 -43.7503 78 -43.8200 79 -43.7503 80 -43.8200 81 -43.5075 82 -44.9139 83 -43.5075 84 -44.9139 85 -43.3984 86 -43.7795 87 -43.3984 88 -43.7795 89 -45.5875 90 -43.1973 91 -45.5875 92 -43.1973 93 -45.4519 94 -43.0508 95 -45.4519 96 -43.0508 E-fermi : -1.8346 XC(G=0): -4.3198 alpha+bet : -3.1374 Fermi energy: -1.8345961383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2600 2.00000 2 -28.2432 2.00000 3 -26.3903 2.00000 4 -26.3832 2.00000 5 -25.5929 2.00000 6 -25.5444 2.00000 7 -25.3839 2.00000 8 -25.3515 2.00000 9 -25.1828 2.00000 10 -24.9964 2.00000 11 -24.9235 2.00000 12 -24.8953 2.00000 13 -24.4579 2.00000 14 -24.4515 2.00000 15 -24.4232 2.00000 16 -24.4033 2.00000 17 -24.1146 2.00000 18 -24.0980 2.00000 19 -24.0897 2.00000 20 -24.0672 2.00000 21 -23.9161 2.00000 22 -23.8026 2.00000 23 -23.3973 2.00000 24 -23.3842 2.00000 25 -23.0964 2.00000 26 -23.0802 2.00000 27 -22.1884 2.00000 28 -22.1835 2.00000 29 -21.8145 2.00000 30 -21.8129 2.00000 31 -21.5964 2.00000 32 -21.5124 2.00000 33 -21.2073 2.00000 34 -21.1137 2.00000 35 -20.3413 2.00000 36 -20.3069 2.00000 37 -20.2711 2.00000 38 -20.2366 2.00000 39 -20.1063 2.00000 40 -20.0183 2.00000 41 -14.6006 2.00000 42 -14.2839 2.00000 43 -14.2653 2.00000 44 -14.1711 2.00000 45 -13.6056 2.00000 46 -13.4519 2.00000 47 -13.2686 2.00000 48 -13.1875 2.00000 49 -13.1162 2.00000 50 -12.8337 2.00000 51 -12.7717 2.00000 52 -12.6333 2.00000 53 -12.5394 2.00000 54 -12.4748 2.00000 55 -11.8639 2.00000 56 -11.6875 2.00000 57 -11.5361 2.00000 58 -11.4362 2.00000 59 -11.3682 2.00000 60 -11.3331 2.00000 61 -11.2768 2.00000 62 -11.1765 2.00000 63 -11.0971 2.00000 64 -10.9607 2.00000 65 -10.8211 2.00000 66 -10.7607 2.00000 67 -10.5994 2.00000 68 -10.5683 2.00000 69 -10.4347 2.00000 70 -10.3126 2.00000 71 -10.1867 2.00000 72 -10.0719 2.00000 73 -10.0069 2.00000 74 -9.9461 2.00000 75 -9.9143 2.00000 76 -9.8895 2.00000 77 -9.8741 2.00000 78 -9.7600 2.00000 79 -9.6369 2.00000 80 -9.5735 2.00000 81 -9.5550 2.00000 82 -9.4880 2.00000 83 -9.4141 2.00000 84 -9.3925 2.00000 85 -9.1475 2.00000 86 -8.6601 2.00000 87 -8.6337 2.00000 88 -8.4755 2.00000 89 -8.4711 2.00000 90 -8.3599 2.00000 91 -8.3286 2.00000 92 -8.2727 2.00000 93 -8.2208 2.00000 94 -8.1692 2.00000 95 -8.1437 2.00000 96 -8.1125 2.00000 97 -8.0028 2.00000 98 -7.9630 2.00000 99 -7.8762 2.00000 100 -7.7922 2.00000 101 -7.7800 2.00000 102 -7.7550 2.00000 103 -7.7057 2.00000 104 -7.6984 2.00000 105 -7.6296 2.00000 106 -7.6169 2.00000 107 -7.6044 2.00000 108 -7.5374 2.00000 109 -7.5356 2.00000 110 -7.4851 2.00000 111 -7.4647 2.00000 112 -7.4613 2.00000 113 -7.4444 2.00000 114 -7.2216 2.00000 115 -7.0974 2.00000 116 -6.9515 2.00000 117 -6.7833 2.00000 118 -6.7588 2.00000 119 -6.7063 2.00000 120 -6.6766 2.00000 121 -6.6235 2.00000 122 -6.5896 2.00000 123 -6.4952 2.00000 124 -6.4211 2.00000 125 -6.2764 2.00000 126 -6.0725 2.00000 127 -6.0198 2.00000 128 -5.9508 2.00000 129 -5.8821 2.00000 130 -5.8814 2.00000 131 -5.8459 2.00000 132 -5.7605 2.00000 133 -5.4534 2.00000 134 -5.3818 2.00000 135 -5.2309 2.00000 136 -5.2130 2.00000 137 -5.0113 2.00000 138 -4.9528 2.00000 139 -4.8655 2.00000 140 -4.7146 2.00000 141 -4.5575 2.00000 142 -4.4420 2.00000 143 -4.3945 2.00000 144 -4.3075 2.00000 145 -4.2256 2.00000 146 -4.1694 2.00000 147 -3.9338 2.00000 148 -3.9016 2.00000 149 -3.7717 2.00000 150 -3.7697 2.00000 151 -3.6746 2.00000 152 -3.6694 2.00000 153 -3.4536 2.00000 154 -3.3876 2.00000 155 -2.4733 2.00000 156 -2.3926 2.00000 157 -2.2051 2.00000 158 -2.1171 2.00000 159 -1.9127 1.97284 160 -1.8807 1.80786 161 -1.8266 0.82203 162 -0.6124 0.00000 163 -0.0992 0.00000 164 -0.0369 0.00000 165 0.6443 0.00000 166 1.0008 0.00000 167 1.4427 0.00000 168 1.5484 0.00000 169 1.7122 0.00000 170 1.8238 0.00000 171 2.0464 0.00000 172 2.1561 0.00000 173 2.4016 0.00000 174 2.4762 0.00000 175 2.6664 0.00000 176 2.6777 0.00000 177 2.7947 0.00000 178 2.8767 0.00000 179 3.0026 0.00000 180 3.0774 0.00000 181 3.0842 0.00000 182 3.1836 0.00000 183 3.1964 0.00000 184 3.3523 0.00000 185 3.3687 0.00000 186 3.5114 0.00000 187 3.5216 0.00000 188 3.5953 0.00000 189 3.6351 0.00000 190 3.7968 0.00000 191 3.8115 0.00000 192 4.0105 0.00000 193 4.0379 0.00000 194 4.1505 0.00000 195 4.2053 0.00000 196 4.2340 0.00000 197 4.2841 0.00000 198 4.3835 0.00000 199 4.4990 0.00000 200 4.5501 0.00000 201 4.6304 0.00000 202 4.7291 0.00000 203 4.9270 0.00000 204 4.9303 0.00000 205 4.9758 0.00000 206 5.0413 0.00000 207 5.1029 0.00000 208 5.2101 0.00000 209 5.3337 0.00000 210 5.3526 0.00000 211 5.3833 0.00000 212 5.3926 0.00000 213 5.4855 0.00000 214 5.5870 0.00000 215 5.5966 0.00000 216 5.6262 0.00000 217 5.6943 0.00000 218 5.7121 0.00000 219 5.7860 0.00000 220 5.8393 0.00000 221 5.8568 0.00000 222 5.9359 0.00000 223 5.9516 0.00000 224 5.9785 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2536 2.00000 2 -28.2452 2.00000 3 -26.3883 2.00000 4 -26.3848 2.00000 5 -25.5813 2.00000 6 -25.5570 2.00000 7 -25.3786 2.00000 8 -25.3622 2.00000 9 -25.1397 2.00000 10 -25.0439 2.00000 11 -24.9275 2.00000 12 -24.9138 2.00000 13 -24.5084 2.00000 14 -24.5002 2.00000 15 -24.4175 2.00000 16 -24.4076 2.00000 17 -24.1504 2.00000 18 -24.1453 2.00000 19 -23.9947 2.00000 20 -23.9704 2.00000 21 -23.8728 2.00000 22 -23.8026 2.00000 23 -23.3976 2.00000 24 -23.3910 2.00000 25 -23.0909 2.00000 26 -23.0826 2.00000 27 -22.1849 2.00000 28 -22.1821 2.00000 29 -21.8410 2.00000 30 -21.8397 2.00000 31 -21.5529 2.00000 32 -21.5104 2.00000 33 -21.1799 2.00000 34 -21.1359 2.00000 35 -20.3238 2.00000 36 -20.3056 2.00000 37 -20.2806 2.00000 38 -20.2642 2.00000 39 -20.0767 2.00000 40 -20.0333 2.00000 41 -14.5798 2.00000 42 -14.3977 2.00000 43 -14.2767 2.00000 44 -14.2694 2.00000 45 -13.6012 2.00000 46 -13.5111 2.00000 47 -13.2621 2.00000 48 -13.2059 2.00000 49 -12.9642 2.00000 50 -12.9471 2.00000 51 -12.8413 2.00000 52 -12.7413 2.00000 53 -12.5206 2.00000 54 -12.3477 2.00000 55 -11.8148 2.00000 56 -11.7688 2.00000 57 -11.4745 2.00000 58 -11.4475 2.00000 59 -11.2453 2.00000 60 -11.2184 2.00000 61 -11.1539 2.00000 62 -11.1247 2.00000 63 -11.0218 2.00000 64 -10.9222 2.00000 65 -10.8111 2.00000 66 -10.7072 2.00000 67 -10.6589 2.00000 68 -10.5837 2.00000 69 -10.4604 2.00000 70 -10.3899 2.00000 71 -10.1295 2.00000 72 -10.0358 2.00000 73 -9.9798 2.00000 74 -9.9543 2.00000 75 -9.9324 2.00000 76 -9.8844 2.00000 77 -9.7849 2.00000 78 -9.7616 2.00000 79 -9.7157 2.00000 80 -9.6633 2.00000 81 -9.5198 2.00000 82 -9.4474 2.00000 83 -9.4265 2.00000 84 -9.3512 2.00000 85 -9.1137 2.00000 86 -8.8230 2.00000 87 -8.5960 2.00000 88 -8.4901 2.00000 89 -8.4688 2.00000 90 -8.3839 2.00000 91 -8.3398 2.00000 92 -8.2964 2.00000 93 -8.2010 2.00000 94 -8.1824 2.00000 95 -8.0843 2.00000 96 -8.0607 2.00000 97 -7.9577 2.00000 98 -7.9437 2.00000 99 -7.9116 2.00000 100 -7.8874 2.00000 101 -7.8227 2.00000 102 -7.8171 2.00000 103 -7.7551 2.00000 104 -7.7172 2.00000 105 -7.6951 2.00000 106 -7.5929 2.00000 107 -7.5854 2.00000 108 -7.5528 2.00000 109 -7.5161 2.00000 110 -7.5153 2.00000 111 -7.4469 2.00000 112 -7.4342 2.00000 113 -7.3998 2.00000 114 -7.3404 2.00000 115 -7.0116 2.00000 116 -6.9789 2.00000 117 -6.7810 2.00000 118 -6.7604 2.00000 119 -6.6848 2.00000 120 -6.6533 2.00000 121 -6.6436 2.00000 122 -6.6100 2.00000 123 -6.3820 2.00000 124 -6.3788 2.00000 125 -6.2364 2.00000 126 -6.1155 2.00000 127 -6.0756 2.00000 128 -6.0617 2.00000 129 -5.8889 2.00000 130 -5.8841 2.00000 131 -5.8579 2.00000 132 -5.8568 2.00000 133 -5.4872 2.00000 134 -5.4316 2.00000 135 -5.2166 2.00000 136 -5.1945 2.00000 137 -5.0003 2.00000 138 -4.9764 2.00000 139 -4.8575 2.00000 140 -4.7866 2.00000 141 -4.5164 2.00000 142 -4.4716 2.00000 143 -4.3405 2.00000 144 -4.2964 2.00000 145 -4.2348 2.00000 146 -4.2276 2.00000 147 -3.9243 2.00000 148 -3.9218 2.00000 149 -3.7611 2.00000 150 -3.7497 2.00000 151 -3.6881 2.00000 152 -3.6859 2.00000 153 -3.4278 2.00000 154 -3.3935 2.00000 155 -2.4448 2.00000 156 -2.4054 2.00000 157 -2.1795 2.00000 158 -2.1364 2.00000 159 -1.9109 1.96913 160 -1.8949 1.91218 161 -1.4832 0.00000 162 -0.7257 0.00000 163 -0.0617 0.00000 164 0.2361 0.00000 165 0.4077 0.00000 166 0.8711 0.00000 167 1.1025 0.00000 168 1.4847 0.00000 169 1.5757 0.00000 170 1.8644 0.00000 171 2.1412 0.00000 172 2.3180 0.00000 173 2.4050 0.00000 174 2.5369 0.00000 175 2.6554 0.00000 176 2.7316 0.00000 177 2.8510 0.00000 178 2.8813 0.00000 179 3.1015 0.00000 180 3.1550 0.00000 181 3.2383 0.00000 182 3.2805 0.00000 183 3.3400 0.00000 184 3.3642 0.00000 185 3.3895 0.00000 186 3.4118 0.00000 187 3.5446 0.00000 188 3.6635 0.00000 189 3.7894 0.00000 190 3.8286 0.00000 191 3.8380 0.00000 192 3.9317 0.00000 193 4.0467 0.00000 194 4.1122 0.00000 195 4.1609 0.00000 196 4.3449 0.00000 197 4.4729 0.00000 198 4.4846 0.00000 199 4.5320 0.00000 200 4.5885 0.00000 201 4.6632 0.00000 202 4.7250 0.00000 203 4.7848 0.00000 204 4.8338 0.00000 205 4.8524 0.00000 206 5.0030 0.00000 207 5.0512 0.00000 208 5.1689 0.00000 209 5.1748 0.00000 210 5.2598 0.00000 211 5.3825 0.00000 212 5.4234 0.00000 213 5.4708 0.00000 214 5.4935 0.00000 215 5.5625 0.00000 216 5.6072 0.00000 217 5.6678 0.00000 218 5.7749 0.00000 219 5.7951 0.00000 220 5.8066 0.00000 221 5.9019 0.00000 222 5.9062 0.00000 223 5.9738 0.00000 224 6.0836 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2517 2.00000 2 -28.2517 2.00000 3 -26.3867 2.00000 4 -26.3867 2.00000 5 -25.5655 2.00000 6 -25.5655 2.00000 7 -25.3900 2.00000 8 -25.3900 2.00000 9 -25.0551 2.00000 10 -25.0551 2.00000 11 -24.9273 2.00000 12 -24.9273 2.00000 13 -24.4552 2.00000 14 -24.4552 2.00000 15 -24.4134 2.00000 16 -24.4132 2.00000 17 -24.1116 2.00000 18 -24.1116 2.00000 19 -24.0769 2.00000 20 -24.0769 2.00000 21 -23.8516 2.00000 22 -23.8516 2.00000 23 -23.3911 2.00000 24 -23.3911 2.00000 25 -23.0890 2.00000 26 -23.0890 2.00000 27 -22.1862 2.00000 28 -22.1862 2.00000 29 -21.8145 2.00000 30 -21.8145 2.00000 31 -21.5530 2.00000 32 -21.5529 2.00000 33 -21.1641 2.00000 34 -21.1641 2.00000 35 -20.3208 2.00000 36 -20.3204 2.00000 37 -20.2540 2.00000 38 -20.2538 2.00000 39 -20.0626 2.00000 40 -20.0625 2.00000 41 -14.4416 2.00000 42 -14.4416 2.00000 43 -14.2735 2.00000 44 -14.2735 2.00000 45 -13.3710 2.00000 46 -13.3710 2.00000 47 -13.2871 2.00000 48 -13.2871 2.00000 49 -12.9838 2.00000 50 -12.9838 2.00000 51 -12.7334 2.00000 52 -12.7334 2.00000 53 -12.5814 2.00000 54 -12.5814 2.00000 55 -11.6597 2.00000 56 -11.6597 2.00000 57 -11.5192 2.00000 58 -11.5192 2.00000 59 -11.3244 2.00000 60 -11.3244 2.00000 61 -11.2235 2.00000 62 -11.2235 2.00000 63 -11.0366 2.00000 64 -11.0366 2.00000 65 -10.7632 2.00000 66 -10.7631 2.00000 67 -10.6128 2.00000 68 -10.6128 2.00000 69 -10.5237 2.00000 70 -10.5237 2.00000 71 -10.0852 2.00000 72 -10.0852 2.00000 73 -9.9805 2.00000 74 -9.9805 2.00000 75 -9.8628 2.00000 76 -9.8628 2.00000 77 -9.6725 2.00000 78 -9.6725 2.00000 79 -9.6305 2.00000 80 -9.6305 2.00000 81 -9.5626 2.00000 82 -9.5626 2.00000 83 -9.4558 2.00000 84 -9.4558 2.00000 85 -8.9636 2.00000 86 -8.9636 2.00000 87 -8.5114 2.00000 88 -8.5114 2.00000 89 -8.3904 2.00000 90 -8.3904 2.00000 91 -8.2915 2.00000 92 -8.2915 2.00000 93 -8.2358 2.00000 94 -8.2358 2.00000 95 -8.0838 2.00000 96 -8.0838 2.00000 97 -7.9772 2.00000 98 -7.9772 2.00000 99 -7.8454 2.00000 100 -7.8454 2.00000 101 -7.7793 2.00000 102 -7.7793 2.00000 103 -7.6450 2.00000 104 -7.6450 2.00000 105 -7.5984 2.00000 106 -7.5984 2.00000 107 -7.5550 2.00000 108 -7.5549 2.00000 109 -7.5326 2.00000 110 -7.5326 2.00000 111 -7.4997 2.00000 112 -7.4997 2.00000 113 -7.3465 2.00000 114 -7.3465 2.00000 115 -7.0749 2.00000 116 -7.0748 2.00000 117 -6.8298 2.00000 118 -6.8297 2.00000 119 -6.6493 2.00000 120 -6.6493 2.00000 121 -6.6111 2.00000 122 -6.6110 2.00000 123 -6.4308 2.00000 124 -6.4307 2.00000 125 -6.1237 2.00000 126 -6.1237 2.00000 127 -6.0145 2.00000 128 -6.0145 2.00000 129 -5.8883 2.00000 130 -5.8883 2.00000 131 -5.8032 2.00000 132 -5.8032 2.00000 133 -5.4018 2.00000 134 -5.4018 2.00000 135 -5.2307 2.00000 136 -5.2307 2.00000 137 -4.9794 2.00000 138 -4.9794 2.00000 139 -4.7767 2.00000 140 -4.7767 2.00000 141 -4.4930 2.00000 142 -4.4930 2.00000 143 -4.3447 2.00000 144 -4.3447 2.00000 145 -4.2336 2.00000 146 -4.2336 2.00000 147 -3.9188 2.00000 148 -3.9186 2.00000 149 -3.7435 2.00000 150 -3.7433 2.00000 151 -3.7030 2.00000 152 -3.7028 2.00000 153 -3.4156 2.00000 154 -3.4156 2.00000 155 -2.4276 2.00000 156 -2.4275 2.00000 157 -2.1610 2.00000 158 -2.1607 2.00000 159 -1.9001 1.93618 160 -1.8998 1.93484 161 -1.4285 0.00000 162 -1.4285 0.00000 163 0.3073 0.00000 164 0.3073 0.00000 165 1.0525 0.00000 166 1.0525 0.00000 167 1.1285 0.00000 168 1.1285 0.00000 169 1.6308 0.00000 170 1.6308 0.00000 171 1.9463 0.00000 172 1.9463 0.00000 173 2.4256 0.00000 174 2.4256 0.00000 175 2.7705 0.00000 176 2.7705 0.00000 177 2.9281 0.00000 178 2.9281 0.00000 179 3.1404 0.00000 180 3.1404 0.00000 181 3.1900 0.00000 182 3.1900 0.00000 183 3.2845 0.00000 184 3.2845 0.00000 185 3.4098 0.00000 186 3.4098 0.00000 187 3.6161 0.00000 188 3.6161 0.00000 189 3.7351 0.00000 190 3.7352 0.00000 191 3.9566 0.00000 192 3.9566 0.00000 193 4.2374 0.00000 194 4.2374 0.00000 195 4.2746 0.00000 196 4.2747 0.00000 197 4.3830 0.00000 198 4.3830 0.00000 199 4.4406 0.00000 200 4.4406 0.00000 201 4.7073 0.00000 202 4.7074 0.00000 203 4.7893 0.00000 204 4.7894 0.00000 205 4.9377 0.00000 206 4.9377 0.00000 207 5.0197 0.00000 208 5.0197 0.00000 209 5.1044 0.00000 210 5.1044 0.00000 211 5.3004 0.00000 212 5.3004 0.00000 213 5.4382 0.00000 214 5.4382 0.00000 215 5.6216 0.00000 216 5.6216 0.00000 217 5.6937 0.00000 218 5.6938 0.00000 219 5.7087 0.00000 220 5.7087 0.00000 221 5.8428 0.00000 222 5.8428 0.00000 223 5.9163 0.00000 224 5.9164 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2504 2.00000 2 -28.2484 2.00000 3 -26.3868 2.00000 4 -26.3863 2.00000 5 -25.5746 2.00000 6 -25.5501 2.00000 7 -25.3961 2.00000 8 -25.3954 2.00000 9 -25.0527 2.00000 10 -25.0471 2.00000 11 -24.9545 2.00000 12 -24.9263 2.00000 13 -24.5138 2.00000 14 -24.5079 2.00000 15 -24.4130 2.00000 16 -24.4121 2.00000 17 -24.1514 2.00000 18 -24.1451 2.00000 19 -24.0029 2.00000 20 -23.9537 2.00000 21 -23.8676 2.00000 22 -23.8096 2.00000 23 -23.3945 2.00000 24 -23.3939 2.00000 25 -23.0942 2.00000 26 -23.0798 2.00000 27 -22.1840 2.00000 28 -22.1832 2.00000 29 -21.8487 2.00000 30 -21.8362 2.00000 31 -21.5441 2.00000 32 -21.5088 2.00000 33 -21.1900 2.00000 34 -21.1319 2.00000 35 -20.3248 2.00000 36 -20.3075 2.00000 37 -20.2761 2.00000 38 -20.2669 2.00000 39 -20.0758 2.00000 40 -20.0330 2.00000 41 -14.5389 2.00000 42 -14.4725 2.00000 43 -14.2794 2.00000 44 -14.2679 2.00000 45 -13.5319 2.00000 46 -13.3634 2.00000 47 -13.2780 2.00000 48 -13.2705 2.00000 49 -13.0415 2.00000 50 -13.0024 2.00000 51 -12.8241 2.00000 52 -12.7639 2.00000 53 -12.5410 2.00000 54 -12.3984 2.00000 55 -11.6828 2.00000 56 -11.6201 2.00000 57 -11.5134 2.00000 58 -11.5105 2.00000 59 -11.3279 2.00000 60 -11.2021 2.00000 61 -11.1611 2.00000 62 -11.1142 2.00000 63 -10.9680 2.00000 64 -10.9589 2.00000 65 -10.8072 2.00000 66 -10.7185 2.00000 67 -10.6980 2.00000 68 -10.5834 2.00000 69 -10.4801 2.00000 70 -10.4309 2.00000 71 -10.0598 2.00000 72 -10.0190 2.00000 73 -9.9746 2.00000 74 -9.9443 2.00000 75 -9.9174 2.00000 76 -9.8986 2.00000 77 -9.7870 2.00000 78 -9.7067 2.00000 79 -9.7004 2.00000 80 -9.5929 2.00000 81 -9.5709 2.00000 82 -9.5017 2.00000 83 -9.4353 2.00000 84 -9.3648 2.00000 85 -9.0338 2.00000 86 -9.0266 2.00000 87 -8.6004 2.00000 88 -8.4892 2.00000 89 -8.4181 2.00000 90 -8.3947 2.00000 91 -8.3827 2.00000 92 -8.2932 2.00000 93 -8.1678 2.00000 94 -8.1406 2.00000 95 -8.1326 2.00000 96 -8.0443 2.00000 97 -8.0019 2.00000 98 -7.9645 2.00000 99 -7.9119 2.00000 100 -7.8730 2.00000 101 -7.7952 2.00000 102 -7.7514 2.00000 103 -7.6942 2.00000 104 -7.6742 2.00000 105 -7.6152 2.00000 106 -7.6128 2.00000 107 -7.5652 2.00000 108 -7.5574 2.00000 109 -7.5190 2.00000 110 -7.5077 2.00000 111 -7.4603 2.00000 112 -7.4429 2.00000 113 -7.3959 2.00000 114 -7.3513 2.00000 115 -7.1187 2.00000 116 -7.0589 2.00000 117 -6.8570 2.00000 118 -6.7791 2.00000 119 -6.6559 2.00000 120 -6.6438 2.00000 121 -6.6184 2.00000 122 -6.5486 2.00000 123 -6.4487 2.00000 124 -6.2777 2.00000 125 -6.2079 2.00000 126 -6.1480 2.00000 127 -6.1143 2.00000 128 -6.0666 2.00000 129 -5.9027 2.00000 130 -5.8844 2.00000 131 -5.8535 2.00000 132 -5.8496 2.00000 133 -5.5135 2.00000 134 -5.3868 2.00000 135 -5.1972 2.00000 136 -5.1947 2.00000 137 -4.9880 2.00000 138 -4.9745 2.00000 139 -4.8449 2.00000 140 -4.8195 2.00000 141 -4.5164 2.00000 142 -4.4663 2.00000 143 -4.3584 2.00000 144 -4.3024 2.00000 145 -4.2348 2.00000 146 -4.2095 2.00000 147 -3.9310 2.00000 148 -3.9104 2.00000 149 -3.7817 2.00000 150 -3.7330 2.00000 151 -3.7153 2.00000 152 -3.6796 2.00000 153 -3.4152 2.00000 154 -3.3947 2.00000 155 -2.4614 2.00000 156 -2.3996 2.00000 157 -2.1800 2.00000 158 -2.1279 2.00000 159 -1.9018 1.94264 160 -1.9009 1.93918 161 -1.1764 0.00000 162 -1.1195 0.00000 163 -0.1555 0.00000 164 0.0117 0.00000 165 0.7640 0.00000 166 0.9684 0.00000 167 1.2932 0.00000 168 1.5776 0.00000 169 1.7744 0.00000 170 1.8562 0.00000 171 1.9967 0.00000 172 2.0518 0.00000 173 2.5120 0.00000 174 2.5261 0.00000 175 2.5981 0.00000 176 2.7433 0.00000 177 2.8058 0.00000 178 2.8622 0.00000 179 3.0138 0.00000 180 3.0594 0.00000 181 3.2158 0.00000 182 3.2653 0.00000 183 3.3097 0.00000 184 3.3673 0.00000 185 3.4074 0.00000 186 3.4321 0.00000 187 3.5650 0.00000 188 3.6177 0.00000 189 3.6732 0.00000 190 3.7496 0.00000 191 3.8606 0.00000 192 3.8960 0.00000 193 4.0506 0.00000 194 4.1996 0.00000 195 4.3067 0.00000 196 4.3271 0.00000 197 4.4062 0.00000 198 4.4838 0.00000 199 4.5207 0.00000 200 4.5421 0.00000 201 4.7165 0.00000 202 4.8015 0.00000 203 4.8237 0.00000 204 4.9094 0.00000 205 4.9633 0.00000 206 5.0155 0.00000 207 5.0570 0.00000 208 5.1052 0.00000 209 5.2372 0.00000 210 5.2769 0.00000 211 5.3503 0.00000 212 5.3737 0.00000 213 5.4841 0.00000 214 5.4946 0.00000 215 5.5396 0.00000 216 5.6003 0.00000 217 5.6594 0.00000 218 5.6664 0.00000 219 5.7427 0.00000 220 5.7876 0.00000 221 5.8048 0.00000 222 5.8825 0.00000 223 5.9270 0.00000 224 5.9598 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.004 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.024 -0.002 0.004 -0.009 0.115 -0.001 0.001 -0.012 -0.009 0.000 0.010 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.012 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.013 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.016 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.009 0.003 0.001 0.001 -0.000 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289238 Edisp (eV): -5.21187 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78693.83316 78872.06592-85381.65332 -316.82808 562.65532 111.28037 Hartree 83511.50903 83765.17132-77808.07638 -123.65362 262.87655 87.36870 E(xc) -1469.84444 -1470.17727 -1472.62204 -1.07032 1.59506 0.18449 Local ************************158850.93680 391.84896 -751.00267 -199.56731 n-local -844.22882 -838.21713 -852.43425 -2.05001 2.10847 0.74133 augment 206.58178 210.98030 218.30988 3.08024 -4.92786 0.17430 Kinetic 6060.50522 6110.19309 6234.78925 48.02762 -72.60651 0.30720 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67895 -6.74759 -5.82755 0.03643 0.16678 -0.05777 ------------------------------------------------------------------------------------- Total 2.00816 -3.41550 -3.83896 -0.60879 0.86514 0.43131 in kB 1.73344 -2.94826 -3.31380 -0.52551 0.74679 0.37231 external pressure = -1.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.365E+01 -.938E+00 0.148E+03 -.280E+01 0.111E+01 -.149E+03 -.845E+00 -.145E+00 0.136E+01 0.195E-03 -.677E-03 0.474E-03 0.365E+01 -.939E+00 0.148E+03 -.280E+01 0.111E+01 -.149E+03 -.845E+00 -.145E+00 0.136E+01 -.339E-04 0.591E-03 0.590E-03 0.295E+01 -.225E+01 -.279E+03 -.321E+01 0.173E+01 0.278E+03 0.289E+00 0.563E+00 0.128E+01 0.266E-04 -.161E-03 0.116E-02 0.295E+01 -.225E+01 -.279E+03 -.321E+01 0.173E+01 0.278E+03 0.289E+00 0.563E+00 0.128E+01 0.249E-04 -.135E-03 0.117E-02 -.409E+01 -.125E+02 -.288E+03 0.318E+01 0.140E+02 0.283E+03 0.927E+00 -.148E+01 0.541E+01 0.251E-03 0.110E-02 0.168E-02 0.447E+01 0.642E+01 0.993E+03 -.603E+01 -.886E+01 -.999E+03 0.156E+01 0.244E+01 0.628E+01 -.363E-03 -.245E-03 0.593E-02 -.409E+01 -.125E+02 -.288E+03 0.318E+01 0.140E+02 0.283E+03 0.927E+00 -.148E+01 0.541E+01 0.290E-03 0.131E-02 0.192E-02 0.447E+01 0.642E+01 0.993E+03 -.603E+01 -.886E+01 -.999E+03 0.156E+01 0.244E+01 0.628E+01 0.108E-03 -.201E-04 -.216E-02 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.197E+03 -.355E+02 0.213E+02 0.816E+01 0.141E-03 0.345E-03 0.126E-02 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.294E+02 0.145E+02 0.468E-03 -.332E-02 0.141E-03 -.186E+03 0.109E+03 -.206E+03 0.221E+03 -.130E+03 0.197E+03 -.355E+02 0.213E+02 0.816E+01 0.159E-03 0.298E-03 0.933E-03 0.209E+03 -.164E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.317E+02 -.294E+02 0.145E+02 -.454E-02 0.464E-02 0.666E-03 -.333E+02 -.101E+03 -.824E+03 0.368E+02 0.114E+03 0.856E+03 -.359E+01 -.131E+02 -.318E+02 0.104E-02 -.705E-04 0.181E-02 -.190E+01 0.220E+03 0.127E+04 0.214E+01 -.260E+03 -.131E+04 -.245E+00 0.391E+02 0.370E+02 0.654E-04 -.824E-02 -.230E-02 -.333E+02 -.101E+03 -.824E+03 0.368E+02 0.114E+03 0.856E+03 -.359E+01 -.131E+02 -.318E+02 0.105E-02 0.544E-04 0.186E-02 -.190E+01 0.220E+03 0.127E+04 0.214E+01 -.260E+03 -.131E+04 -.245E+00 0.391E+02 0.370E+02 0.124E-03 0.688E-04 0.121E-02 0.537E+01 -.185E+03 0.851E+02 -.671E+01 0.221E+03 -.120E+03 0.133E+01 -.360E+02 0.351E+02 0.191E-02 -.232E-02 0.517E-02 0.573E+02 0.111E+03 0.501E+03 -.631E+02 -.125E+03 -.471E+03 0.574E+01 0.139E+02 -.298E+02 -.349E-03 -.360E-02 0.102E-01 0.537E+01 -.185E+03 0.851E+02 -.671E+01 0.221E+03 -.120E+03 0.133E+01 -.360E+02 0.351E+02 0.201E-02 -.168E-02 0.527E-02 0.573E+02 0.111E+03 0.501E+03 -.631E+02 -.125E+03 -.471E+03 0.574E+01 0.139E+02 -.298E+02 0.114E-02 0.143E-02 0.126E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.476E+01 0.160E-02 0.274E-02 0.203E-02 -.245E+03 -.931E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.677E+01 0.118E-02 0.250E-02 0.217E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.172E+03 0.257E+03 0.329E+02 0.272E+02 0.476E+01 0.165E-02 0.275E-02 0.239E-02 -.245E+03 -.931E+02 0.103E+04 0.281E+03 0.111E+03 -.104E+04 -.354E+02 -.182E+02 0.677E+01 -.469E-02 -.238E-02 0.183E-03 -.208E+02 -.222E+02 0.230E+03 0.125E+02 0.235E+02 -.269E+03 0.830E+01 -.133E+01 0.388E+02 -.294E-02 0.358E-03 0.338E-02 0.235E+02 0.376E+02 0.580E+03 -.167E+02 -.479E+02 -.553E+03 -.686E+01 0.103E+02 -.267E+02 -.220E-03 -.369E-02 0.299E-02 -.208E+02 -.222E+02 0.230E+03 0.125E+02 0.235E+02 -.269E+03 0.830E+01 -.133E+01 0.388E+02 -.263E-02 0.167E-02 0.267E-02 0.235E+02 0.375E+02 0.580E+03 -.167E+02 -.479E+02 -.553E+03 -.686E+01 0.103E+02 -.267E+02 -.322E-02 0.239E-02 0.411E-02 -.340E+02 0.307E+02 0.621E+02 0.716E+02 -.441E+02 -.452E+02 -.376E+02 0.134E+02 -.169E+02 -.567E-02 0.313E-02 -.231E-02 0.516E+02 -.588E+02 0.782E+03 -.776E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.710E+01 0.331E-03 0.337E-02 0.555E-02 -.340E+02 0.307E+02 0.621E+02 0.716E+02 -.441E+02 -.452E+02 -.376E+02 0.134E+02 -.169E+02 -.537E-02 0.186E-02 -.200E-02 0.517E+02 -.588E+02 0.782E+03 -.776E+02 0.700E+02 -.775E+03 0.260E+02 -.112E+02 -.710E+01 -.226E-02 -.521E-02 0.602E-02 0.483E+02 -.238E+02 0.191E+03 -.689E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.244E-03 -.686E-03 0.262E-02 -.513E+02 -.648E+01 0.502E+03 0.362E+02 -.892E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.496E-03 -.524E-03 0.444E-03 0.483E+02 -.238E+02 0.191E+03 -.689E+02 0.393E+02 -.163E+03 0.206E+02 -.156E+02 -.278E+02 -.248E-03 0.373E-03 0.587E-02 -.513E+02 -.648E+01 0.502E+03 0.362E+02 -.892E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.269E-02 0.697E-04 -.323E-02 0.825E+01 -.208E+01 -.748E+03 -.250E+02 0.315E+01 0.775E+03 0.167E+02 -.105E+01 -.270E+02 0.267E-02 -.120E-03 0.255E-02 0.897E+01 0.378E+01 -.108E+04 -.257E+02 0.169E+02 0.110E+04 0.167E+02 -.206E+02 -.268E+02 0.161E-02 0.331E-02 0.275E-02 0.825E+01 -.208E+01 -.748E+03 -.250E+02 0.315E+01 0.775E+03 0.167E+02 -.105E+01 -.270E+02 0.267E-02 -.206E-04 0.249E-02 0.897E+01 0.378E+01 -.108E+04 -.257E+02 0.169E+02 0.110E+04 0.167E+02 -.206E+02 -.268E+02 0.161E-02 0.334E-02 0.280E-02 0.633E+01 0.307E+01 -.811E+03 0.778E+01 -.123E+01 0.839E+03 -.141E+02 -.182E+01 -.281E+02 -.897E-03 0.312E-04 0.530E-02 -.294E+02 0.139E+02 -.105E+04 0.659E+02 -.545E+01 0.106E+04 -.365E+02 -.848E+01 -.615E+01 0.331E-02 -.117E-02 0.250E-02 0.633E+01 0.307E+01 -.811E+03 0.778E+01 -.123E+01 0.839E+03 -.141E+02 -.182E+01 -.281E+02 -.888E-03 -.612E-04 0.535E-02 -.294E+02 0.139E+02 -.105E+04 0.659E+02 -.545E+01 0.106E+04 -.365E+02 -.848E+01 -.615E+01 0.331E-02 -.119E-02 0.246E-02 -.112E+02 -.408E+02 -.108E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.818E+01 0.383E+02 0.932E-03 -.524E-02 0.437E-02 0.663E+01 -.263E+01 -.432E+03 -.606E+01 0.114E+02 0.459E+03 -.553E+00 -.880E+01 -.272E+02 0.279E-02 -.194E-03 0.325E-02 -.112E+02 -.408E+02 -.108E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.818E+01 0.383E+02 0.933E-03 -.527E-02 0.437E-02 0.663E+01 -.263E+01 -.432E+03 -.606E+01 0.114E+02 0.459E+03 -.553E+00 -.880E+01 -.272E+02 0.282E-02 -.344E-03 0.303E-02 0.135E+02 -.441E+02 -.288E+02 -.159E+02 0.496E+02 0.346E+02 0.243E+01 -.547E+01 -.570E+01 -.580E-05 -.674E-04 0.322E-03 0.297E+01 0.178E+02 0.173E+03 -.108E+01 -.209E+02 -.178E+03 -.187E+01 0.311E+01 0.496E+01 0.463E-03 -.716E-03 -.653E-05 0.135E+02 -.441E+02 -.288E+02 -.159E+02 0.496E+02 0.346E+02 0.243E+01 -.547E+01 -.570E+01 0.143E-04 0.188E-04 0.200E-03 0.297E+01 0.178E+02 0.173E+03 -.108E+01 -.209E+02 -.178E+03 -.187E+01 0.311E+01 0.496E+01 -.720E-03 0.817E-03 0.819E-03 -.456E+02 0.330E+02 -.241E+01 0.512E+02 -.379E+02 0.581E+01 -.558E+01 0.498E+01 -.336E+01 -.580E-04 -.118E-03 0.402E-03 0.372E+02 -.213E+02 0.127E+03 -.420E+02 0.262E+02 -.129E+03 0.484E+01 -.489E+01 0.184E+01 0.147E-03 -.647E-03 0.840E-03 -.456E+02 0.330E+02 -.241E+01 0.512E+02 -.379E+02 0.581E+01 -.558E+01 0.498E+01 -.336E+01 -.552E-05 0.880E-04 0.351E-03 0.372E+02 -.213E+02 0.127E+03 -.420E+02 0.262E+02 -.129E+03 0.484E+01 -.489E+01 0.184E+01 -.208E-03 0.598E-03 0.211E-03 0.541E+02 0.441E+02 0.582E+02 -.599E+02 -.488E+02 -.617E+02 0.585E+01 0.471E+01 0.349E+01 -.378E-03 0.242E-03 0.274E-04 -.377E+02 -.220E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.637E+01 -.354E+01 -.706E+00 0.410E-03 0.624E-03 0.228E-03 0.541E+02 0.441E+02 0.582E+02 -.599E+02 -.488E+02 -.617E+02 0.585E+01 0.471E+01 0.349E+01 -.321E-03 -.358E-04 0.414E-04 -.377E+02 -.220E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.637E+01 -.354E+01 -.706E+00 -.334E-03 -.602E-03 0.883E-03 0.327E+02 -.632E+02 0.881E+01 -.359E+02 0.708E+02 -.826E+01 0.315E+01 -.761E+01 -.520E+00 -.309E-03 0.233E-03 -.555E-04 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.876E+00 0.591E+01 0.445E+01 0.269E-03 0.121E-02 0.380E-03 0.327E+02 -.632E+02 0.881E+01 -.359E+02 0.708E+02 -.826E+01 0.315E+01 -.761E+01 -.520E+00 -.266E-03 0.815E-04 0.120E-03 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.876E+00 0.591E+01 0.445E+01 -.403E-03 -.102E-02 0.281E-03 -.671E+02 -.677E+01 0.625E+02 0.746E+02 0.657E+01 -.645E+02 -.759E+01 0.183E+00 0.196E+01 -.212E-03 -.118E-03 0.160E-03 -.260E+01 -.280E+01 0.158E+03 -.220E+00 0.331E+01 -.162E+03 0.285E+01 -.503E+00 0.455E+01 0.694E-03 -.169E-03 0.114E-02 -.671E+02 -.677E+01 0.625E+02 0.746E+02 0.657E+01 -.645E+02 -.759E+01 0.183E+00 0.196E+01 -.790E-04 0.956E-04 0.761E-03 -.260E+01 -.280E+01 0.158E+03 -.220E+00 0.331E+01 -.162E+03 0.285E+01 -.503E+00 0.455E+01 -.398E-03 -.623E-04 -.184E-03 0.301E+02 0.348E+02 0.836E+02 -.326E+02 -.394E+02 -.877E+02 0.242E+01 0.453E+01 0.408E+01 0.762E-04 -.498E-04 0.616E-04 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.430E+02 -.108E+03 -.676E+01 -.423E+01 0.120E+01 0.268E-03 0.259E-03 0.393E-03 0.301E+02 0.348E+02 0.836E+02 -.326E+02 -.394E+02 -.877E+02 0.242E+01 0.453E+01 0.408E+01 -.546E-05 -.847E-04 0.963E-03 -.608E+02 -.388E+02 0.107E+03 0.675E+02 0.430E+02 -.108E+03 -.676E+01 -.423E+01 0.120E+01 0.179E-03 0.740E-04 -.235E-04 0.493E+01 -.171E+02 -.457E+02 -.624E+01 0.211E+02 0.404E+02 0.131E+01 -.396E+01 0.527E+01 0.139E-03 0.925E-04 0.261E-03 0.153E+02 0.684E+02 -.159E+03 -.161E+02 -.760E+02 0.157E+03 0.795E+00 0.764E+01 0.157E+01 -.495E-05 -.167E-03 0.482E-03 0.493E+01 -.171E+02 -.457E+02 -.624E+01 0.211E+02 0.404E+02 0.131E+01 -.396E+01 0.527E+01 0.140E-03 0.112E-03 0.237E-03 0.153E+02 0.684E+02 -.159E+03 -.161E+02 -.760E+02 0.157E+03 0.795E+00 0.764E+01 0.157E+01 -.443E-05 -.168E-03 0.492E-03 -.484E+02 0.140E+02 -.976E+02 0.545E+02 -.178E+02 0.959E+02 -.600E+01 0.381E+01 0.166E+01 0.162E-03 -.923E-04 0.428E-03 -.495E+02 -.140E+02 -.138E+03 0.553E+02 0.160E+02 0.134E+03 -.581E+01 -.198E+01 0.385E+01 0.368E-04 0.142E-03 0.524E-03 -.484E+02 0.140E+02 -.976E+02 0.545E+02 -.178E+02 0.959E+02 -.600E+01 0.381E+01 0.166E+01 0.164E-03 -.703E-04 0.423E-03 -.495E+02 -.140E+02 -.138E+03 0.553E+02 0.160E+02 0.134E+03 -.581E+01 -.198E+01 0.385E+01 0.378E-04 0.149E-03 0.533E-03 0.418E+02 0.197E+02 -.109E+03 -.474E+02 -.237E+02 0.108E+03 0.552E+01 0.398E+01 0.167E+01 -.127E-03 -.531E-04 0.599E-03 0.710E+02 -.268E+02 -.214E+03 -.782E+02 0.296E+02 0.218E+03 0.718E+01 -.277E+01 -.328E+01 -.359E-04 -.221E-04 0.528E-03 0.418E+02 0.197E+02 -.109E+03 -.474E+02 -.237E+02 0.108E+03 0.552E+01 0.398E+01 0.167E+01 -.127E-03 -.730E-04 0.603E-03 0.710E+02 -.268E+02 -.214E+03 -.782E+02 0.296E+02 0.218E+03 0.718E+01 -.277E+01 -.328E+01 -.356E-04 -.248E-04 0.523E-03 -.338E+01 -.194E+02 -.538E+02 0.447E+01 0.236E+02 0.485E+02 -.109E+01 -.419E+01 0.536E+01 -.526E-04 0.721E-04 0.574E-03 0.669E+01 0.482E+02 -.131E+03 -.843E+01 -.542E+02 0.127E+03 0.172E+01 0.590E+01 0.385E+01 0.184E-03 0.695E-04 0.560E-03 -.338E+01 -.194E+02 -.538E+02 0.447E+01 0.236E+02 0.485E+02 -.109E+01 -.419E+01 0.536E+01 -.497E-04 0.537E-04 0.598E-03 0.669E+01 0.482E+02 -.131E+03 -.843E+01 -.542E+02 0.127E+03 0.172E+01 0.590E+01 0.385E+01 0.185E-03 0.715E-04 0.549E-03 0.636E+02 -.418E+02 -.223E+03 -.699E+02 0.458E+02 0.227E+03 0.628E+01 -.401E+01 -.389E+01 -.109E-03 -.198E-03 0.477E-03 0.387E+02 0.306E+01 -.424E+01 -.452E+02 -.379E+01 -.346E+00 0.654E+01 0.699E+00 0.457E+01 -.544E-04 -.984E-04 0.353E-03 0.636E+02 -.418E+02 -.223E+03 -.699E+02 0.458E+02 0.227E+03 0.628E+01 -.401E+01 -.389E+01 -.109E-03 -.200E-03 0.478E-03 0.387E+02 0.306E+01 -.424E+01 -.452E+02 -.379E+01 -.346E+00 0.654E+01 0.699E+00 0.457E+01 -.463E-04 -.131E-03 0.303E-03 -.403E+02 0.458E+02 -.239E+03 0.443E+02 -.509E+02 0.244E+03 -.401E+01 0.509E+01 -.532E+01 -.409E-04 -.454E-04 0.165E-03 -.322E+02 0.192E+02 -.113E+02 0.385E+02 -.216E+02 0.751E+01 -.627E+01 0.238E+01 0.382E+01 0.124E-04 0.647E-04 0.420E-03 -.403E+02 0.458E+02 -.239E+03 0.443E+02 -.509E+02 0.244E+03 -.401E+01 0.509E+01 -.532E+01 -.409E-04 -.434E-04 0.166E-03 -.322E+02 0.192E+02 -.113E+02 0.385E+02 -.216E+02 0.751E+01 -.627E+01 0.238E+01 0.382E+01 0.120E-04 0.898E-04 0.478E-03 ----------------------------------------------------------------------------------------------- 0.149E+02 0.440E+02 0.932E+02 0.149E-12 -.231E-12 -.309E-11 -.149E+02 -.440E+02 -.933E+02 -.226E-02 -.865E-02 0.131E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13079 -0.11282 15.12327 0.035473 0.032558 -0.024468 3.47445 4.83748 15.12327 0.035473 0.032558 -0.024468 6.89067 9.09969 21.19362 0.028347 0.027603 -0.001069 3.28543 4.14940 21.19362 0.028347 0.027603 -0.001069 3.14454 8.13754 18.86306 0.022848 0.005670 0.014704 3.85806 1.64258 12.58950 -0.002933 0.008455 0.042163 6.74978 3.18725 18.86306 0.022848 0.005670 0.014704 0.25283 6.59287 12.58950 -0.002933 0.008455 0.042163 0.78587 2.37774 18.70772 0.008155 0.004819 -0.005622 6.40974 7.61005 12.38784 -0.001281 -0.007100 -0.016997 4.39111 7.32803 18.70772 0.008155 0.004819 -0.005622 2.80451 2.65976 12.38784 -0.001281 -0.007100 -0.016997 3.20979 8.79715 20.26819 0.005789 -0.008661 -0.005691 3.86322 0.57677 11.61970 0.000005 -0.020053 -0.019960 6.81502 3.84686 20.26819 0.005789 -0.008661 -0.005691 0.25798 5.52706 11.61970 0.000005 -0.020053 -0.019960 3.04373 9.17443 17.86150 -0.014636 -0.016374 0.046564 3.62613 1.01937 14.01518 0.002556 -0.003599 0.036603 6.64896 4.22414 17.86150 -0.014636 -0.016374 0.046564 0.02089 5.96966 14.01518 0.002556 -0.003599 0.036603 1.98155 7.20742 18.88503 0.010893 0.005708 0.013922 5.20050 2.33945 12.69129 -0.030980 -0.008281 -0.004070 5.58678 2.25713 18.88503 0.010893 0.005708 0.013922 1.59527 7.28974 12.69129 -0.030980 -0.008281 -0.004070 1.29078 0.77884 16.39338 -0.020133 -0.019395 -0.026070 5.37583 8.90233 14.32485 -0.017703 0.005495 0.011399 4.89602 5.72913 16.39338 -0.020133 -0.019395 -0.026070 1.77060 3.95204 14.32485 -0.017703 0.005495 0.011399 2.08072 4.97707 16.84557 -0.037149 0.008732 -0.034035 4.84965 4.76332 13.70411 -0.004046 -0.004486 0.026547 5.68596 0.02678 16.84557 -0.037149 0.008732 -0.034035 1.24441 9.71361 13.70411 -0.004046 -0.004486 0.026547 0.54969 7.81684 15.82815 0.022404 0.004195 0.000132 6.62124 1.92882 14.73601 -0.011633 0.004092 -0.031028 4.15493 2.86654 15.82815 0.022404 0.004195 0.000132 3.01600 6.87912 14.73601 -0.011633 0.004092 -0.031028 1.17083 0.60866 20.57615 -0.040746 0.007910 0.009473 1.29324 7.93320 21.93322 0.017358 0.010517 -0.005492 4.77607 5.55896 20.57615 -0.040746 0.007910 0.009473 4.89847 2.98291 21.93322 0.017358 0.010517 -0.005492 1.68298 5.40901 20.77997 0.010236 0.010170 -0.013167 1.98114 2.72293 22.07637 0.023193 0.005266 0.004595 5.28821 0.45871 20.77997 0.010236 0.010170 -0.013167 5.58637 7.67322 22.07637 0.023193 0.005266 0.004595 3.41302 5.06534 23.14244 0.021418 -0.000397 0.004074 3.21634 3.22431 19.43015 0.020268 0.009550 0.014147 7.01825 0.11505 23.14244 0.021418 -0.000397 0.004074 6.82158 8.17461 19.43015 0.020268 0.009550 0.014147 1.01269 1.41064 17.08279 0.002577 -0.016051 0.015182 5.69535 8.38698 13.48928 0.031228 -0.007874 -0.015361 4.61793 6.36093 17.08279 0.002577 -0.016051 0.015182 2.09011 3.43668 13.48928 0.031228 -0.007874 -0.015361 1.95029 0.19403 16.81832 0.001804 -0.003430 0.017943 4.69921 9.59753 14.05282 0.012409 0.005445 -0.003593 5.55552 5.14432 16.81832 0.001804 -0.003430 0.017943 1.09397 4.64723 14.05282 0.012409 0.005445 -0.003593 1.37446 4.43896 16.43321 0.011664 -0.008835 0.013161 5.72699 5.23353 13.79667 -0.014576 -0.020788 -0.017458 4.97969 9.38926 16.43321 0.011664 -0.008835 0.013161 2.12175 0.28324 13.79667 -0.014576 -0.020788 -0.017458 1.68935 5.87302 16.89632 0.013498 0.010332 -0.012873 4.98295 3.96484 13.11943 0.016831 0.029519 0.022872 5.29459 0.92273 16.89632 0.013498 0.010332 -0.012873 1.37772 8.91514 13.11943 0.016831 0.029519 0.022872 1.50667 7.79067 15.57584 -0.031741 -0.000132 -0.005584 6.06542 2.04284 13.84975 0.012738 -0.002532 0.023856 5.11190 2.84037 15.57584 -0.031741 -0.000132 -0.005584 2.46018 6.99313 13.84975 0.012738 -0.002532 0.023856 0.19310 7.11073 15.17670 -0.026506 -0.011809 -0.011878 0.23281 2.44616 14.58121 -0.009189 -0.017889 0.002430 3.79834 2.16043 15.17670 -0.026506 -0.011809 -0.011878 3.83805 7.39645 14.58121 -0.009189 -0.017889 0.002430 0.98100 1.20652 19.77496 -0.016685 -0.008629 0.008957 1.20096 6.97062 21.72293 -0.000868 0.009202 -0.041319 4.58624 6.15681 19.77496 -0.016685 -0.008629 0.008957 4.80619 2.02032 21.72293 -0.000868 0.009202 -0.041319 1.99152 0.08478 20.33838 -0.006893 -0.019527 0.009955 2.09486 8.19479 21.38738 -0.009428 0.006796 -0.012815 5.59675 5.03508 20.33838 -0.006893 -0.019527 0.009955 5.70010 3.24450 21.38738 -0.009428 0.006796 -0.012815 0.88926 4.83866 20.52617 -0.023570 -0.005132 0.029666 1.14026 3.03723 22.44843 0.002251 0.030708 -0.007827 4.49450 -0.11163 20.52617 -0.023570 -0.005132 0.029666 4.74549 7.98753 22.44843 0.002251 0.030708 -0.007827 1.83693 6.02489 19.98898 0.014216 -0.024624 -0.018971 1.72236 1.91245 21.54221 0.006088 -0.009710 -0.027186 5.44216 1.07460 19.98898 0.014216 -0.024624 -0.018971 5.32759 6.86275 21.54221 0.006088 -0.009710 -0.027186 2.68854 5.51207 23.61291 -0.026541 0.007161 -0.007552 2.41664 3.13345 18.86231 -0.001186 -0.010896 0.008129 6.29378 0.56177 23.61291 -0.026541 0.007161 -0.007552 6.02188 8.08375 18.86231 -0.001186 -0.010896 0.008129 0.25253 -0.46974 23.78293 -0.003428 -0.002124 -0.024561 0.41293 7.86734 18.93431 -0.002397 0.008423 0.018170 3.85777 4.48055 23.78293 -0.003428 -0.002124 -0.024561 4.01817 2.91704 18.93431 -0.002397 0.008423 0.018170 ----------------------------------------------------------------------------------- total drift: 0.000335 -0.002202 0.003272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5779566240 eV energy without entropy= -504.5629798718 energy(sigma->0) = -504.57046825 d Force = 0.1281427E-02[ 0.103E-02, 0.154E-02] d Energy = 0.1286943E-02-0.552E-05 d Force =-0.6782240E+01[-0.678E+01,-0.678E+01] d Ewald =-0.6782240E+01-0.380E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001287 1 .order -0.001281 -0.001536 -0.001027 (g-gl).g = 0.741E-02 g.g = 0.764E-02 gl.gl = 0.121E-01 g(Force) = 0.764E-02 g(Stress)= 0.000E+00 ortho =-0.618E-04 gamma = 0.61026 trial = 0.20199 opt step = 0.60953 (harmonic = 0.60953) maximal distance =0.00458373 next E = -504.578987 (d E = -0.00232) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1408146E-02 (-0.9529671E-01) number of electron 319.9999986 magnetization augmentation part 24.2795630 magnetization free energy = -0.499364674130E+03 energy without entropy= -0.499349416629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1953224E-02 (-0.2170225E-02) number of electron 319.9999986 magnetization augmentation part 24.2830948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9199 0.9199 free energy = -0.499366627353E+03 energy without entropy= -0.499352469668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3143052E-03 (-0.1936650E-03) number of electron 319.9999986 magnetization augmentation part 24.2704873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6647 0.9925 0.3370 free energy = -0.499366941659E+03 energy without entropy= -0.499349425853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3095904E-03 (-0.3070817E-03) number of electron 319.9999986 magnetization augmentation part 24.2858892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.8950 0.9970 0.1957 free energy = -0.499366632068E+03 energy without entropy= -0.499353344340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1137386E-03 (-0.2419665E-04) number of electron 319.9999986 magnetization augmentation part 24.2798449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 2.0501 0.9726 0.5019 0.1965 free energy = -0.499366518330E+03 energy without entropy= -0.499351314431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8972791E-05 (-0.9732357E-04) number of electron 319.9999986 magnetization augmentation part 24.2826480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 2.3646 0.9966 0.9966 0.1930 0.2155 free energy = -0.499366527302E+03 energy without entropy= -0.499352132899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3466646E-04 (-0.1219349E-04) number of electron 319.9999986 magnetization augmentation part 24.2808287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 2.4820 1.0740 1.0740 0.8133 0.1939 0.2199 free energy = -0.499366492636E+03 energy without entropy= -0.499351550550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2324668E-06 (-0.7036936E-06) number of electron 319.9999986 magnetization augmentation part 24.2808287 magnetization free energy = -0.499366492868E+03 energy without entropy= -0.499351523392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5730 2 -41.5730 3 -44.5588 4 -44.5588 5 -99.8239 6 -96.0112 7 -99.8239 8 -96.0112 9 -79.5893 10 -75.7068 11 -79.5893 12 -75.7067 13 -79.8207 14 -75.3113 15 -79.8207 16 -75.3113 17 -79.1726 18 -76.1525 19 -79.1726 20 -76.1525 21 -79.5115 22 -75.9489 23 -79.5115 24 -75.9489 25 -78.3420 26 -77.0687 27 -78.3420 28 -77.0687 29 -78.6519 30 -76.5330 31 -78.6519 32 -76.5330 33 -77.5126 34 -77.3611 35 -77.5126 36 -77.3610 37 -80.5029 38 -80.6213 39 -80.5029 40 -80.6213 41 -80.4638 42 -80.8021 43 -80.4638 44 -80.8021 45 -81.7189 46 -79.7960 47 -81.7189 48 -79.7960 49 -42.2688 50 -39.5724 51 -42.2688 52 -39.5724 53 -42.0646 54 -40.1846 55 -42.0646 56 -40.1846 57 -42.3787 58 -39.7803 59 -42.3787 60 -39.7804 61 -42.3905 62 -39.7164 63 -42.3906 64 -39.7164 65 -41.1992 66 -39.6223 67 -41.1992 68 -39.6221 69 -40.2252 70 -41.1077 71 -40.2253 72 -41.1076 73 -43.2983 74 -44.1460 75 -43.2983 76 -44.1460 77 -43.7479 78 -43.8212 79 -43.7479 80 -43.8212 81 -43.5056 82 -44.9186 83 -43.5056 84 -44.9186 85 -43.3828 86 -43.7873 87 -43.3828 88 -43.7873 89 -45.5795 90 -43.2035 91 -45.5795 92 -43.2035 93 -45.4582 94 -43.0467 95 -45.4582 96 -43.0467 E-fermi : -1.8340 XC(G=0): -4.3205 alpha+bet : -3.1374 Fermi energy: -1.8340070974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2662 2.00000 2 -28.2496 2.00000 3 -26.3895 2.00000 4 -26.3824 2.00000 5 -25.5938 2.00000 6 -25.5470 2.00000 7 -25.3781 2.00000 8 -25.3484 2.00000 9 -25.1769 2.00000 10 -24.9891 2.00000 11 -24.9174 2.00000 12 -24.8887 2.00000 13 -24.4599 2.00000 14 -24.4530 2.00000 15 -24.4233 2.00000 16 -24.4032 2.00000 17 -24.1264 2.00000 18 -24.1024 2.00000 19 -24.0883 2.00000 20 -24.0604 2.00000 21 -23.9197 2.00000 22 -23.8033 2.00000 23 -23.4005 2.00000 24 -23.3874 2.00000 25 -23.0917 2.00000 26 -23.0756 2.00000 27 -22.1925 2.00000 28 -22.1877 2.00000 29 -21.8224 2.00000 30 -21.8210 2.00000 31 -21.5953 2.00000 32 -21.5108 2.00000 33 -21.2089 2.00000 34 -21.1149 2.00000 35 -20.3404 2.00000 36 -20.3007 2.00000 37 -20.2704 2.00000 38 -20.2372 2.00000 39 -20.1110 2.00000 40 -20.0260 2.00000 41 -14.5957 2.00000 42 -14.2853 2.00000 43 -14.2669 2.00000 44 -14.1675 2.00000 45 -13.6012 2.00000 46 -13.4471 2.00000 47 -13.2718 2.00000 48 -13.1900 2.00000 49 -13.1082 2.00000 50 -12.8291 2.00000 51 -12.7687 2.00000 52 -12.6297 2.00000 53 -12.5352 2.00000 54 -12.4662 2.00000 55 -11.8622 2.00000 56 -11.6854 2.00000 57 -11.5353 2.00000 58 -11.4325 2.00000 59 -11.3678 2.00000 60 -11.3322 2.00000 61 -11.2767 2.00000 62 -11.1765 2.00000 63 -11.0983 2.00000 64 -10.9597 2.00000 65 -10.8232 2.00000 66 -10.7567 2.00000 67 -10.6045 2.00000 68 -10.5650 2.00000 69 -10.4338 2.00000 70 -10.3089 2.00000 71 -10.1860 2.00000 72 -10.0701 2.00000 73 -10.0087 2.00000 74 -9.9526 2.00000 75 -9.9125 2.00000 76 -9.8873 2.00000 77 -9.8723 2.00000 78 -9.7625 2.00000 79 -9.6362 2.00000 80 -9.5724 2.00000 81 -9.5546 2.00000 82 -9.4915 2.00000 83 -9.4119 2.00000 84 -9.3947 2.00000 85 -9.1522 2.00000 86 -8.6628 2.00000 87 -8.6324 2.00000 88 -8.4743 2.00000 89 -8.4709 2.00000 90 -8.3605 2.00000 91 -8.3283 2.00000 92 -8.2731 2.00000 93 -8.2216 2.00000 94 -8.1680 2.00000 95 -8.1439 2.00000 96 -8.1142 2.00000 97 -8.0027 2.00000 98 -7.9609 2.00000 99 -7.8770 2.00000 100 -7.7929 2.00000 101 -7.7802 2.00000 102 -7.7552 2.00000 103 -7.7077 2.00000 104 -7.6962 2.00000 105 -7.6280 2.00000 106 -7.6136 2.00000 107 -7.6067 2.00000 108 -7.5378 2.00000 109 -7.5339 2.00000 110 -7.4866 2.00000 111 -7.4634 2.00000 112 -7.4626 2.00000 113 -7.4437 2.00000 114 -7.2223 2.00000 115 -7.1009 2.00000 116 -6.9544 2.00000 117 -6.7838 2.00000 118 -6.7577 2.00000 119 -6.7071 2.00000 120 -6.6786 2.00000 121 -6.6240 2.00000 122 -6.5873 2.00000 123 -6.4988 2.00000 124 -6.4236 2.00000 125 -6.2777 2.00000 126 -6.0693 2.00000 127 -6.0224 2.00000 128 -5.9453 2.00000 129 -5.8850 2.00000 130 -5.8847 2.00000 131 -5.8461 2.00000 132 -5.7588 2.00000 133 -5.4526 2.00000 134 -5.3795 2.00000 135 -5.2323 2.00000 136 -5.2132 2.00000 137 -5.0141 2.00000 138 -4.9552 2.00000 139 -4.8682 2.00000 140 -4.7177 2.00000 141 -4.5592 2.00000 142 -4.4450 2.00000 143 -4.3975 2.00000 144 -4.3104 2.00000 145 -4.2281 2.00000 146 -4.1726 2.00000 147 -3.9337 2.00000 148 -3.9026 2.00000 149 -3.7736 2.00000 150 -3.7690 2.00000 151 -3.6744 2.00000 152 -3.6716 2.00000 153 -3.4557 2.00000 154 -3.3900 2.00000 155 -2.4762 2.00000 156 -2.3951 2.00000 157 -2.2056 2.00000 158 -2.1177 2.00000 159 -1.9118 1.97230 160 -1.8804 1.81072 161 -1.8260 0.82037 162 -0.6110 0.00000 163 -0.0997 0.00000 164 -0.0358 0.00000 165 0.6452 0.00000 166 1.0029 0.00000 167 1.4452 0.00000 168 1.5459 0.00000 169 1.7129 0.00000 170 1.8259 0.00000 171 2.0495 0.00000 172 2.1567 0.00000 173 2.4029 0.00000 174 2.4791 0.00000 175 2.6647 0.00000 176 2.6798 0.00000 177 2.7936 0.00000 178 2.8838 0.00000 179 3.0018 0.00000 180 3.0835 0.00000 181 3.0889 0.00000 182 3.1890 0.00000 183 3.1987 0.00000 184 3.3594 0.00000 185 3.3735 0.00000 186 3.5118 0.00000 187 3.5230 0.00000 188 3.5966 0.00000 189 3.6370 0.00000 190 3.7996 0.00000 191 3.8073 0.00000 192 4.0119 0.00000 193 4.0413 0.00000 194 4.1514 0.00000 195 4.2032 0.00000 196 4.2367 0.00000 197 4.2891 0.00000 198 4.3774 0.00000 199 4.4957 0.00000 200 4.5480 0.00000 201 4.6323 0.00000 202 4.7328 0.00000 203 4.9272 0.00000 204 4.9281 0.00000 205 4.9786 0.00000 206 5.0373 0.00000 207 5.1046 0.00000 208 5.2148 0.00000 209 5.3286 0.00000 210 5.3534 0.00000 211 5.3797 0.00000 212 5.3946 0.00000 213 5.4826 0.00000 214 5.5892 0.00000 215 5.5961 0.00000 216 5.6241 0.00000 217 5.6972 0.00000 218 5.7127 0.00000 219 5.7838 0.00000 220 5.8405 0.00000 221 5.8584 0.00000 222 5.9369 0.00000 223 5.9502 0.00000 224 5.9777 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2599 2.00000 2 -28.2515 2.00000 3 -26.3875 2.00000 4 -26.3840 2.00000 5 -25.5825 2.00000 6 -25.5590 2.00000 7 -25.3738 2.00000 8 -25.3588 2.00000 9 -25.1335 2.00000 10 -25.0370 2.00000 11 -24.9215 2.00000 12 -24.9074 2.00000 13 -24.5069 2.00000 14 -24.4994 2.00000 15 -24.4175 2.00000 16 -24.4075 2.00000 17 -24.1602 2.00000 18 -24.1558 2.00000 19 -23.9934 2.00000 20 -23.9701 2.00000 21 -23.8726 2.00000 22 -23.8017 2.00000 23 -23.4007 2.00000 24 -23.3941 2.00000 25 -23.0863 2.00000 26 -23.0780 2.00000 27 -22.1890 2.00000 28 -22.1864 2.00000 29 -21.8483 2.00000 30 -21.8469 2.00000 31 -21.5524 2.00000 32 -21.5094 2.00000 33 -21.1814 2.00000 34 -21.1372 2.00000 35 -20.3233 2.00000 36 -20.3010 2.00000 37 -20.2782 2.00000 38 -20.2640 2.00000 39 -20.0825 2.00000 40 -20.0404 2.00000 41 -14.5749 2.00000 42 -14.3932 2.00000 43 -14.2782 2.00000 44 -14.2710 2.00000 45 -13.5970 2.00000 46 -13.5065 2.00000 47 -13.2653 2.00000 48 -13.2092 2.00000 49 -12.9568 2.00000 50 -12.9423 2.00000 51 -12.8363 2.00000 52 -12.7362 2.00000 53 -12.5160 2.00000 54 -12.3419 2.00000 55 -11.8131 2.00000 56 -11.7672 2.00000 57 -11.4733 2.00000 58 -11.4461 2.00000 59 -11.2440 2.00000 60 -11.2166 2.00000 61 -11.1545 2.00000 62 -11.1242 2.00000 63 -11.0221 2.00000 64 -10.9210 2.00000 65 -10.8146 2.00000 66 -10.7118 2.00000 67 -10.6554 2.00000 68 -10.5810 2.00000 69 -10.4586 2.00000 70 -10.3868 2.00000 71 -10.1279 2.00000 72 -10.0337 2.00000 73 -9.9780 2.00000 74 -9.9573 2.00000 75 -9.9380 2.00000 76 -9.8826 2.00000 77 -9.7834 2.00000 78 -9.7604 2.00000 79 -9.7166 2.00000 80 -9.6632 2.00000 81 -9.5191 2.00000 82 -9.4514 2.00000 83 -9.4253 2.00000 84 -9.3551 2.00000 85 -9.1169 2.00000 86 -8.8259 2.00000 87 -8.5941 2.00000 88 -8.4886 2.00000 89 -8.4684 2.00000 90 -8.3843 2.00000 91 -8.3395 2.00000 92 -8.2945 2.00000 93 -8.2004 2.00000 94 -8.1824 2.00000 95 -8.0846 2.00000 96 -8.0620 2.00000 97 -7.9574 2.00000 98 -7.9428 2.00000 99 -7.9102 2.00000 100 -7.8881 2.00000 101 -7.8202 2.00000 102 -7.8165 2.00000 103 -7.7573 2.00000 104 -7.7172 2.00000 105 -7.6980 2.00000 106 -7.5940 2.00000 107 -7.5857 2.00000 108 -7.5525 2.00000 109 -7.5159 2.00000 110 -7.5138 2.00000 111 -7.4461 2.00000 112 -7.4347 2.00000 113 -7.3997 2.00000 114 -7.3413 2.00000 115 -7.0143 2.00000 116 -6.9818 2.00000 117 -6.7818 2.00000 118 -6.7605 2.00000 119 -6.6863 2.00000 120 -6.6553 2.00000 121 -6.6424 2.00000 122 -6.6076 2.00000 123 -6.3842 2.00000 124 -6.3822 2.00000 125 -6.2373 2.00000 126 -6.1116 2.00000 127 -6.0707 2.00000 128 -6.0631 2.00000 129 -5.8894 2.00000 130 -5.8864 2.00000 131 -5.8604 2.00000 132 -5.8576 2.00000 133 -5.4861 2.00000 134 -5.4295 2.00000 135 -5.2182 2.00000 136 -5.1956 2.00000 137 -5.0027 2.00000 138 -4.9789 2.00000 139 -4.8602 2.00000 140 -4.7893 2.00000 141 -4.5186 2.00000 142 -4.4745 2.00000 143 -4.3434 2.00000 144 -4.2996 2.00000 145 -4.2375 2.00000 146 -4.2306 2.00000 147 -3.9244 2.00000 148 -3.9225 2.00000 149 -3.7623 2.00000 150 -3.7493 2.00000 151 -3.6901 2.00000 152 -3.6863 2.00000 153 -3.4300 2.00000 154 -3.3958 2.00000 155 -2.4476 2.00000 156 -2.4080 2.00000 157 -2.1800 2.00000 158 -2.1370 2.00000 159 -1.9101 1.96866 160 -1.8944 1.91265 161 -1.4829 0.00000 162 -0.7266 0.00000 163 -0.0587 0.00000 164 0.2369 0.00000 165 0.4081 0.00000 166 0.8745 0.00000 167 1.1016 0.00000 168 1.4867 0.00000 169 1.5773 0.00000 170 1.8639 0.00000 171 2.1423 0.00000 172 2.3180 0.00000 173 2.4084 0.00000 174 2.5370 0.00000 175 2.6602 0.00000 176 2.7331 0.00000 177 2.8504 0.00000 178 2.8822 0.00000 179 3.1050 0.00000 180 3.1596 0.00000 181 3.2410 0.00000 182 3.2835 0.00000 183 3.3435 0.00000 184 3.3729 0.00000 185 3.3972 0.00000 186 3.4155 0.00000 187 3.5475 0.00000 188 3.6646 0.00000 189 3.7898 0.00000 190 3.8306 0.00000 191 3.8386 0.00000 192 3.9299 0.00000 193 4.0466 0.00000 194 4.1121 0.00000 195 4.1578 0.00000 196 4.3429 0.00000 197 4.4734 0.00000 198 4.4861 0.00000 199 4.5323 0.00000 200 4.5900 0.00000 201 4.6559 0.00000 202 4.7280 0.00000 203 4.7849 0.00000 204 4.8356 0.00000 205 4.8485 0.00000 206 5.0050 0.00000 207 5.0472 0.00000 208 5.1668 0.00000 209 5.1768 0.00000 210 5.2596 0.00000 211 5.3803 0.00000 212 5.4201 0.00000 213 5.4701 0.00000 214 5.4928 0.00000 215 5.5621 0.00000 216 5.5991 0.00000 217 5.6672 0.00000 218 5.7746 0.00000 219 5.7971 0.00000 220 5.8072 0.00000 221 5.9002 0.00000 222 5.9076 0.00000 223 5.9746 0.00000 224 6.0865 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2579 2.00000 2 -28.2579 2.00000 3 -26.3859 2.00000 4 -26.3859 2.00000 5 -25.5673 2.00000 6 -25.5673 2.00000 7 -25.3853 2.00000 8 -25.3853 2.00000 9 -25.0494 2.00000 10 -25.0494 2.00000 11 -24.9203 2.00000 12 -24.9203 2.00000 13 -24.4571 2.00000 14 -24.4571 2.00000 15 -24.4133 2.00000 16 -24.4133 2.00000 17 -24.1212 2.00000 18 -24.1212 2.00000 19 -24.0714 2.00000 20 -24.0714 2.00000 21 -23.8535 2.00000 22 -23.8535 2.00000 23 -23.3943 2.00000 24 -23.3943 2.00000 25 -23.0843 2.00000 26 -23.0843 2.00000 27 -22.1903 2.00000 28 -22.1903 2.00000 29 -21.8225 2.00000 30 -21.8224 2.00000 31 -21.5516 2.00000 32 -21.5516 2.00000 33 -21.1656 2.00000 34 -21.1656 2.00000 35 -20.3166 2.00000 36 -20.3166 2.00000 37 -20.2538 2.00000 38 -20.2538 2.00000 39 -20.0691 2.00000 40 -20.0691 2.00000 41 -14.4371 2.00000 42 -14.4371 2.00000 43 -14.2751 2.00000 44 -14.2751 2.00000 45 -13.3664 2.00000 46 -13.3664 2.00000 47 -13.2884 2.00000 48 -13.2884 2.00000 49 -12.9800 2.00000 50 -12.9800 2.00000 51 -12.7284 2.00000 52 -12.7284 2.00000 53 -12.5765 2.00000 54 -12.5765 2.00000 55 -11.6581 2.00000 56 -11.6581 2.00000 57 -11.5161 2.00000 58 -11.5161 2.00000 59 -11.3231 2.00000 60 -11.3231 2.00000 61 -11.2230 2.00000 62 -11.2230 2.00000 63 -11.0375 2.00000 64 -11.0375 2.00000 65 -10.7668 2.00000 66 -10.7668 2.00000 67 -10.6100 2.00000 68 -10.6100 2.00000 69 -10.5204 2.00000 70 -10.5204 2.00000 71 -10.0833 2.00000 72 -10.0833 2.00000 73 -9.9861 2.00000 74 -9.9861 2.00000 75 -9.8613 2.00000 76 -9.8613 2.00000 77 -9.6715 2.00000 78 -9.6715 2.00000 79 -9.6294 2.00000 80 -9.6294 2.00000 81 -9.5620 2.00000 82 -9.5620 2.00000 83 -9.4584 2.00000 84 -9.4584 2.00000 85 -8.9681 2.00000 86 -8.9680 2.00000 87 -8.5100 2.00000 88 -8.5100 2.00000 89 -8.3903 2.00000 90 -8.3903 2.00000 91 -8.2920 2.00000 92 -8.2919 2.00000 93 -8.2353 2.00000 94 -8.2353 2.00000 95 -8.0841 2.00000 96 -8.0841 2.00000 97 -7.9765 2.00000 98 -7.9765 2.00000 99 -7.8442 2.00000 100 -7.8442 2.00000 101 -7.7805 2.00000 102 -7.7805 2.00000 103 -7.6431 2.00000 104 -7.6431 2.00000 105 -7.5987 2.00000 106 -7.5987 2.00000 107 -7.5580 2.00000 108 -7.5580 2.00000 109 -7.5309 2.00000 110 -7.5309 2.00000 111 -7.4993 2.00000 112 -7.4993 2.00000 113 -7.3470 2.00000 114 -7.3470 2.00000 115 -7.0783 2.00000 116 -7.0783 2.00000 117 -6.8305 2.00000 118 -6.8304 2.00000 119 -6.6472 2.00000 120 -6.6472 2.00000 121 -6.6129 2.00000 122 -6.6129 2.00000 123 -6.4327 2.00000 124 -6.4327 2.00000 125 -6.1260 2.00000 126 -6.1260 2.00000 127 -6.0105 2.00000 128 -6.0105 2.00000 129 -5.8915 2.00000 130 -5.8915 2.00000 131 -5.8021 2.00000 132 -5.8021 2.00000 133 -5.4001 2.00000 134 -5.4001 2.00000 135 -5.2316 2.00000 136 -5.2316 2.00000 137 -4.9821 2.00000 138 -4.9820 2.00000 139 -4.7796 2.00000 140 -4.7796 2.00000 141 -4.4953 2.00000 142 -4.4953 2.00000 143 -4.3479 2.00000 144 -4.3479 2.00000 145 -4.2362 2.00000 146 -4.2362 2.00000 147 -3.9191 2.00000 148 -3.9191 2.00000 149 -3.7432 2.00000 150 -3.7432 2.00000 151 -3.7049 2.00000 152 -3.7049 2.00000 153 -3.4178 2.00000 154 -3.4177 2.00000 155 -2.4302 2.00000 156 -2.4302 2.00000 157 -2.1615 2.00000 158 -2.1614 2.00000 159 -1.8993 1.93534 160 -1.8993 1.93530 161 -1.4278 0.00000 162 -1.4278 0.00000 163 0.3079 0.00000 164 0.3079 0.00000 165 1.0544 0.00000 166 1.0544 0.00000 167 1.1282 0.00000 168 1.1282 0.00000 169 1.6325 0.00000 170 1.6325 0.00000 171 1.9500 0.00000 172 1.9500 0.00000 173 2.4253 0.00000 174 2.4253 0.00000 175 2.7733 0.00000 176 2.7733 0.00000 177 2.9299 0.00000 178 2.9299 0.00000 179 3.1421 0.00000 180 3.1421 0.00000 181 3.1922 0.00000 182 3.1922 0.00000 183 3.2905 0.00000 184 3.2905 0.00000 185 3.4134 0.00000 186 3.4134 0.00000 187 3.6179 0.00000 188 3.6180 0.00000 189 3.7316 0.00000 190 3.7318 0.00000 191 3.9606 0.00000 192 3.9606 0.00000 193 4.2355 0.00000 194 4.2356 0.00000 195 4.2747 0.00000 196 4.2748 0.00000 197 4.3861 0.00000 198 4.3861 0.00000 199 4.4410 0.00000 200 4.4410 0.00000 201 4.7099 0.00000 202 4.7101 0.00000 203 4.7891 0.00000 204 4.7893 0.00000 205 4.9393 0.00000 206 4.9394 0.00000 207 5.0184 0.00000 208 5.0184 0.00000 209 5.1050 0.00000 210 5.1052 0.00000 211 5.3007 0.00000 212 5.3008 0.00000 213 5.4380 0.00000 214 5.4380 0.00000 215 5.6247 0.00000 216 5.6248 0.00000 217 5.6938 0.00000 218 5.6938 0.00000 219 5.7075 0.00000 220 5.7075 0.00000 221 5.8442 0.00000 222 5.8442 0.00000 223 5.9159 0.00000 224 5.9160 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2567 2.00000 2 -28.2547 2.00000 3 -26.3860 2.00000 4 -26.3855 2.00000 5 -25.5758 2.00000 6 -25.5529 2.00000 7 -25.3921 2.00000 8 -25.3895 2.00000 9 -25.0470 2.00000 10 -25.0416 2.00000 11 -24.9474 2.00000 12 -24.9197 2.00000 13 -24.5120 2.00000 14 -24.5074 2.00000 15 -24.4130 2.00000 16 -24.4121 2.00000 17 -24.1619 2.00000 18 -24.1554 2.00000 19 -24.0036 2.00000 20 -23.9492 2.00000 21 -23.8706 2.00000 22 -23.8075 2.00000 23 -23.3976 2.00000 24 -23.3969 2.00000 25 -23.0895 2.00000 26 -23.0753 2.00000 27 -22.1881 2.00000 28 -22.1874 2.00000 29 -21.8556 2.00000 30 -21.8437 2.00000 31 -21.5441 2.00000 32 -21.5073 2.00000 33 -21.1919 2.00000 34 -21.1330 2.00000 35 -20.3247 2.00000 36 -20.3027 2.00000 37 -20.2726 2.00000 38 -20.2672 2.00000 39 -20.0827 2.00000 40 -20.0393 2.00000 41 -14.5347 2.00000 42 -14.4674 2.00000 43 -14.2809 2.00000 44 -14.2695 2.00000 45 -13.5264 2.00000 46 -13.3626 2.00000 47 -13.2819 2.00000 48 -13.2681 2.00000 49 -13.0356 2.00000 50 -12.9980 2.00000 51 -12.8198 2.00000 52 -12.7590 2.00000 53 -12.5373 2.00000 54 -12.3931 2.00000 55 -11.6805 2.00000 56 -11.6162 2.00000 57 -11.5129 2.00000 58 -11.5099 2.00000 59 -11.3252 2.00000 60 -11.2022 2.00000 61 -11.1607 2.00000 62 -11.1137 2.00000 63 -10.9674 2.00000 64 -10.9591 2.00000 65 -10.8108 2.00000 66 -10.7231 2.00000 67 -10.6947 2.00000 68 -10.5801 2.00000 69 -10.4786 2.00000 70 -10.4276 2.00000 71 -10.0580 2.00000 72 -10.0175 2.00000 73 -9.9763 2.00000 74 -9.9472 2.00000 75 -9.9185 2.00000 76 -9.8976 2.00000 77 -9.7857 2.00000 78 -9.7079 2.00000 79 -9.6992 2.00000 80 -9.5932 2.00000 81 -9.5692 2.00000 82 -9.5012 2.00000 83 -9.4400 2.00000 84 -9.3662 2.00000 85 -9.0379 2.00000 86 -9.0307 2.00000 87 -8.5981 2.00000 88 -8.4879 2.00000 89 -8.4180 2.00000 90 -8.3937 2.00000 91 -8.3823 2.00000 92 -8.2927 2.00000 93 -8.1674 2.00000 94 -8.1416 2.00000 95 -8.1328 2.00000 96 -8.0437 2.00000 97 -8.0018 2.00000 98 -7.9641 2.00000 99 -7.9115 2.00000 100 -7.8718 2.00000 101 -7.7935 2.00000 102 -7.7508 2.00000 103 -7.6928 2.00000 104 -7.6756 2.00000 105 -7.6160 2.00000 106 -7.6117 2.00000 107 -7.5673 2.00000 108 -7.5569 2.00000 109 -7.5199 2.00000 110 -7.5074 2.00000 111 -7.4601 2.00000 112 -7.4438 2.00000 113 -7.3964 2.00000 114 -7.3515 2.00000 115 -7.1221 2.00000 116 -7.0619 2.00000 117 -6.8581 2.00000 118 -6.7796 2.00000 119 -6.6538 2.00000 120 -6.6462 2.00000 121 -6.6157 2.00000 122 -6.5506 2.00000 123 -6.4517 2.00000 124 -6.2788 2.00000 125 -6.2092 2.00000 126 -6.1495 2.00000 127 -6.1106 2.00000 128 -6.0620 2.00000 129 -5.9033 2.00000 130 -5.8871 2.00000 131 -5.8562 2.00000 132 -5.8496 2.00000 133 -5.5122 2.00000 134 -5.3848 2.00000 135 -5.1985 2.00000 136 -5.1956 2.00000 137 -4.9908 2.00000 138 -4.9763 2.00000 139 -4.8486 2.00000 140 -4.8221 2.00000 141 -4.5194 2.00000 142 -4.4684 2.00000 143 -4.3615 2.00000 144 -4.3056 2.00000 145 -4.2372 2.00000 146 -4.2123 2.00000 147 -3.9315 2.00000 148 -3.9108 2.00000 149 -3.7820 2.00000 150 -3.7334 2.00000 151 -3.7168 2.00000 152 -3.6809 2.00000 153 -3.4178 2.00000 154 -3.3964 2.00000 155 -2.4646 2.00000 156 -2.4016 2.00000 157 -2.1802 2.00000 158 -2.1287 2.00000 159 -1.9010 1.94176 160 -1.9005 1.93991 161 -1.1768 0.00000 162 -1.1191 0.00000 163 -0.1542 0.00000 164 0.0134 0.00000 165 0.7643 0.00000 166 0.9699 0.00000 167 1.2962 0.00000 168 1.5772 0.00000 169 1.7758 0.00000 170 1.8596 0.00000 171 1.9973 0.00000 172 2.0528 0.00000 173 2.5156 0.00000 174 2.5255 0.00000 175 2.5980 0.00000 176 2.7445 0.00000 177 2.8063 0.00000 178 2.8652 0.00000 179 3.0174 0.00000 180 3.0614 0.00000 181 3.2188 0.00000 182 3.2711 0.00000 183 3.3162 0.00000 184 3.3746 0.00000 185 3.4110 0.00000 186 3.4377 0.00000 187 3.5666 0.00000 188 3.6195 0.00000 189 3.6729 0.00000 190 3.7484 0.00000 191 3.8615 0.00000 192 3.8956 0.00000 193 4.0502 0.00000 194 4.2003 0.00000 195 4.2998 0.00000 196 4.3253 0.00000 197 4.4063 0.00000 198 4.4820 0.00000 199 4.5256 0.00000 200 4.5442 0.00000 201 4.7098 0.00000 202 4.8011 0.00000 203 4.8217 0.00000 204 4.9082 0.00000 205 4.9659 0.00000 206 5.0159 0.00000 207 5.0563 0.00000 208 5.1065 0.00000 209 5.2350 0.00000 210 5.2721 0.00000 211 5.3479 0.00000 212 5.3746 0.00000 213 5.4851 0.00000 214 5.4954 0.00000 215 5.5388 0.00000 216 5.6009 0.00000 217 5.6592 0.00000 218 5.6693 0.00000 219 5.7441 0.00000 220 5.7882 0.00000 221 5.8061 0.00000 222 5.8834 0.00000 223 5.9293 0.00000 224 5.9590 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.913 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.004 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.010 0.024 -0.002 0.005 -0.009 0.115 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.000 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.000 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.21252 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78706.15602 78886.85337-85395.09559 -317.71419 562.06591 111.18739 Hartree 83524.69558 83778.76205-77821.35603 -123.87499 263.39191 87.34749 E(xc) -1469.87130 -1470.18442 -1472.63831 -1.07204 1.59626 0.18376 Local ************************158877.55416 392.79316 -751.20182 -199.42188 n-local -844.27138 -838.16763 -852.40765 -2.06727 2.01910 0.70231 augment 206.60070 210.95721 218.32697 3.08853 -4.92159 0.17963 Kinetic 6060.95272 6109.81842 6234.95680 48.23123 -72.36214 0.41073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67930 -6.74647 -5.82986 0.03521 0.16725 -0.05950 ------------------------------------------------------------------------------------- Total 2.13598 -3.49147 -3.75088 -0.58036 0.75487 0.52992 in kB 1.84378 -3.01384 -3.23777 -0.50097 0.65161 0.45743 external pressure = -1.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+01 -.970E+00 0.148E+03 -.276E+01 0.114E+01 -.149E+03 -.840E+00 -.136E+00 0.136E+01 0.590E-04 0.259E-04 -.855E-04 0.362E+01 -.970E+00 0.148E+03 -.276E+01 0.114E+01 -.149E+03 -.840E+00 -.136E+00 0.136E+01 0.417E-04 0.207E-03 -.110E-03 0.298E+01 -.235E+01 -.279E+03 -.324E+01 0.182E+01 0.278E+03 0.281E+00 0.567E+00 0.127E+01 0.194E-03 -.102E-03 0.684E-03 0.298E+01 -.235E+01 -.279E+03 -.324E+01 0.182E+01 0.278E+03 0.281E+00 0.567E+00 0.127E+01 0.193E-03 -.958E-04 0.686E-03 -.418E+01 -.120E+02 -.289E+03 0.324E+01 0.135E+02 0.283E+03 0.925E+00 -.158E+01 0.547E+01 -.767E-03 0.884E-03 -.617E-03 0.476E+01 0.671E+01 0.993E+03 -.627E+01 -.913E+01 -.100E+04 0.153E+01 0.240E+01 0.623E+01 0.129E-02 0.772E-03 0.529E-03 -.418E+01 -.120E+02 -.289E+03 0.324E+01 0.135E+02 0.283E+03 0.925E+00 -.158E+01 0.547E+01 -.757E-03 0.941E-03 -.566E-03 0.476E+01 0.671E+01 0.993E+03 -.627E+01 -.913E+01 -.100E+04 0.153E+01 0.240E+01 0.623E+01 0.128E-02 0.756E-03 0.114E-02 -.186E+03 0.109E+03 -.205E+03 0.221E+03 -.130E+03 0.197E+03 -.354E+02 0.213E+02 0.821E+01 0.543E-03 -.223E-03 -.149E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.316E+02 -.294E+02 0.146E+02 -.211E-02 -.106E-02 0.127E-02 -.186E+03 0.109E+03 -.205E+03 0.221E+03 -.130E+03 0.197E+03 -.354E+02 0.213E+02 0.821E+01 0.550E-03 -.241E-03 -.157E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.193E+03 -.112E+04 0.316E+02 -.294E+02 0.146E+02 -.209E-02 -.449E-03 0.870E-03 -.332E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.856E+03 -.355E+01 -.131E+02 -.318E+02 0.124E-02 0.563E-04 0.238E-03 -.193E+01 0.220E+03 0.127E+04 0.220E+01 -.259E+03 -.131E+04 -.274E+00 0.391E+02 0.369E+02 -.697E-04 -.417E-02 0.209E-02 -.332E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.856E+03 -.355E+01 -.131E+02 -.318E+02 0.124E-02 0.854E-04 0.249E-03 -.193E+01 0.220E+03 0.127E+04 0.220E+01 -.259E+03 -.131E+04 -.274E+00 0.391E+02 0.369E+02 -.271E-03 -.421E-02 0.261E-02 0.556E+01 -.185E+03 0.853E+02 -.692E+01 0.221E+03 -.120E+03 0.134E+01 -.361E+02 0.352E+02 0.213E-02 -.162E-02 0.237E-02 0.573E+02 0.111E+03 0.501E+03 -.630E+02 -.125E+03 -.471E+03 0.569E+01 0.140E+02 -.298E+02 0.630E-03 -.706E-03 0.361E-02 0.556E+01 -.185E+03 0.853E+02 -.692E+01 0.221E+03 -.120E+03 0.134E+01 -.361E+02 0.352E+02 0.216E-02 -.146E-02 0.237E-02 0.573E+02 0.111E+03 0.501E+03 -.630E+02 -.125E+03 -.471E+03 0.569E+01 0.140E+02 -.298E+02 0.494E-03 -.402E-03 0.360E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.329E+02 0.272E+02 0.478E+01 0.154E-02 0.264E-02 -.403E-03 -.245E+03 -.933E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.354E+02 -.182E+02 0.679E+01 -.234E-02 0.177E-03 0.863E-03 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.329E+02 0.272E+02 0.478E+01 0.156E-02 0.265E-02 -.316E-03 -.245E+03 -.933E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.354E+02 -.182E+02 0.679E+01 -.267E-02 -.731E-04 0.112E-02 -.209E+02 -.220E+02 0.229E+03 0.127E+02 0.233E+02 -.268E+03 0.822E+01 -.135E+01 0.389E+02 -.357E-02 0.925E-03 0.639E-03 0.235E+02 0.378E+02 0.580E+03 -.166E+02 -.483E+02 -.553E+03 -.683E+01 0.105E+02 -.266E+02 -.152E-02 -.142E-02 0.174E-02 -.209E+02 -.220E+02 0.229E+03 0.127E+02 0.233E+02 -.268E+03 0.822E+01 -.135E+01 0.389E+02 -.346E-02 0.120E-02 0.462E-03 0.235E+02 0.378E+02 0.580E+03 -.166E+02 -.483E+02 -.553E+03 -.683E+01 0.105E+02 -.266E+02 -.168E-02 -.562E-03 0.176E-02 -.343E+02 0.304E+02 0.620E+02 0.719E+02 -.437E+02 -.450E+02 -.376E+02 0.132E+02 -.171E+02 -.596E-02 0.315E-02 -.522E-02 0.515E+02 -.588E+02 0.782E+03 -.774E+02 0.700E+02 -.774E+03 0.259E+02 -.112E+02 -.715E+01 -.933E-03 -.941E-03 0.525E-02 -.343E+02 0.304E+02 0.620E+02 0.719E+02 -.437E+02 -.450E+02 -.376E+02 0.132E+02 -.171E+02 -.583E-02 0.285E-02 -.512E-02 0.515E+02 -.588E+02 0.782E+03 -.774E+02 0.700E+02 -.774E+03 0.259E+02 -.112E+02 -.715E+01 -.119E-02 -.198E-02 0.537E-02 0.484E+02 -.238E+02 0.191E+03 -.691E+02 0.394E+02 -.163E+03 0.206E+02 -.156E+02 -.279E+02 -.129E-03 -.299E-03 0.165E-02 -.516E+02 -.644E+01 0.503E+03 0.365E+02 -.896E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.196E-02 -.125E-03 -.359E-02 0.484E+02 -.238E+02 0.191E+03 -.691E+02 0.394E+02 -.163E+03 0.206E+02 -.156E+02 -.279E+02 -.957E-04 -.123E-04 0.199E-02 -.516E+02 -.644E+01 0.503E+03 0.365E+02 -.896E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.228E-02 -.590E-04 -.418E-02 0.842E+01 -.219E+01 -.748E+03 -.251E+02 0.332E+01 0.775E+03 0.167E+02 -.109E+01 -.270E+02 0.293E-02 -.359E-04 0.581E-03 0.885E+01 0.390E+01 -.108E+04 -.256E+02 0.166E+02 0.110E+04 0.168E+02 -.206E+02 -.267E+02 0.169E-02 0.380E-02 0.131E-02 0.842E+01 -.219E+01 -.748E+03 -.251E+02 0.332E+01 0.775E+03 0.167E+02 -.109E+01 -.270E+02 0.293E-02 -.157E-04 0.568E-03 0.885E+01 0.390E+01 -.108E+04 -.256E+02 0.166E+02 0.110E+04 0.168E+02 -.206E+02 -.267E+02 0.170E-02 0.381E-02 0.132E-02 0.608E+01 0.291E+01 -.811E+03 0.807E+01 -.102E+01 0.839E+03 -.142E+02 -.184E+01 -.281E+02 -.940E-03 0.232E-03 0.349E-02 -.293E+02 0.142E+02 -.105E+04 0.660E+02 -.580E+01 0.106E+04 -.366E+02 -.838E+01 -.624E+01 0.384E-02 -.150E-02 0.997E-03 0.608E+01 0.291E+01 -.811E+03 0.807E+01 -.102E+01 0.839E+03 -.142E+02 -.184E+01 -.281E+02 -.936E-03 0.212E-03 0.351E-02 -.293E+02 0.142E+02 -.105E+04 0.660E+02 -.580E+01 0.106E+04 -.366E+02 -.838E+01 -.624E+01 0.383E-02 -.150E-02 0.986E-03 -.111E+02 -.409E+02 -.108E+04 0.240E+02 0.491E+02 0.105E+04 -.129E+02 -.809E+01 0.383E+02 0.127E-02 -.560E-02 0.323E-02 0.672E+01 -.278E+01 -.432E+03 -.611E+01 0.116E+02 0.460E+03 -.573E+00 -.879E+01 -.272E+02 0.336E-02 -.240E-03 0.917E-03 -.111E+02 -.409E+02 -.108E+04 0.240E+02 0.491E+02 0.105E+04 -.129E+02 -.809E+01 0.383E+02 0.126E-02 -.560E-02 0.323E-02 0.672E+01 -.278E+01 -.432E+03 -.611E+01 0.116E+02 0.460E+03 -.573E+00 -.879E+01 -.272E+02 0.337E-02 -.277E-03 0.867E-03 0.137E+02 -.439E+02 -.289E+02 -.161E+02 0.493E+02 0.346E+02 0.245E+01 -.545E+01 -.570E+01 -.309E-04 -.109E-03 -.212E-03 0.300E+01 0.175E+02 0.173E+03 -.113E+01 -.206E+02 -.178E+03 -.185E+01 0.307E+01 0.492E+01 -.194E-04 -.111E-03 0.171E-03 0.137E+02 -.439E+02 -.289E+02 -.161E+02 0.493E+02 0.346E+02 0.245E+01 -.545E+01 -.570E+01 -.234E-04 -.955E-04 -.242E-03 0.300E+01 0.175E+02 0.173E+03 -.113E+01 -.206E+02 -.178E+03 -.185E+01 0.307E+01 0.492E+01 -.373E-04 -.810E-05 0.129E-03 -.455E+02 0.328E+02 -.246E+01 0.511E+02 -.377E+02 0.583E+01 -.556E+01 0.495E+01 -.335E+01 -.703E-04 -.365E-04 -.242E-04 0.372E+02 -.215E+02 0.128E+03 -.420E+02 0.264E+02 -.129E+03 0.485E+01 -.492E+01 0.186E+01 0.255E-04 -.116E-03 0.233E-03 -.455E+02 0.328E+02 -.246E+01 0.511E+02 -.377E+02 0.583E+01 -.556E+01 0.495E+01 -.335E+01 -.547E-04 0.115E-04 -.449E-04 0.372E+02 -.215E+02 0.128E+03 -.420E+02 0.264E+02 -.129E+03 0.485E+01 -.492E+01 0.186E+01 -.225E-04 0.425E-04 0.207E-03 0.540E+02 0.444E+02 0.582E+02 -.599E+02 -.491E+02 -.617E+02 0.585E+01 0.475E+01 0.349E+01 -.740E-04 0.395E-03 -.211E-03 -.376E+02 -.219E+02 0.116E+03 0.439E+02 0.254E+02 -.115E+03 -.635E+01 -.353E+01 -.703E+00 -.764E-04 0.123E-05 0.325E-03 0.540E+02 0.444E+02 0.582E+02 -.599E+02 -.491E+02 -.617E+02 0.585E+01 0.475E+01 0.349E+01 -.562E-04 0.332E-03 -.203E-03 -.376E+02 -.219E+02 0.116E+03 0.439E+02 0.254E+02 -.115E+03 -.635E+01 -.353E+01 -.703E+00 -.129E-03 -.125E-03 0.353E-03 0.328E+02 -.632E+02 0.920E+01 -.360E+02 0.708E+02 -.868E+01 0.317E+01 -.760E+01 -.483E+00 -.143E-03 -.189E-03 -.466E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.879E+00 0.591E+01 0.446E+01 -.389E-04 -.778E-04 0.255E-03 0.328E+02 -.632E+02 0.920E+01 -.360E+02 0.708E+02 -.868E+01 0.317E+01 -.760E+01 -.483E+00 -.127E-03 -.220E-03 -.427E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.879E+00 0.591E+01 0.446E+01 -.738E-04 -.254E-03 0.268E-03 -.672E+02 -.685E+01 0.628E+02 0.748E+02 0.665E+01 -.647E+02 -.761E+01 0.175E+00 0.199E+01 0.183E-03 -.665E-04 -.889E-04 -.240E+01 -.285E+01 0.158E+03 -.467E+00 0.337E+01 -.163E+03 0.288E+01 -.510E+00 0.460E+01 0.115E-03 -.610E-04 0.258E-03 -.672E+02 -.685E+01 0.628E+02 0.748E+02 0.665E+01 -.647E+02 -.761E+01 0.175E+00 0.199E+01 0.203E-03 -.169E-04 -.268E-04 -.240E+01 -.285E+01 0.158E+03 -.467E+00 0.337E+01 -.163E+03 0.288E+01 -.510E+00 0.460E+01 0.109E-03 -.770E-04 0.278E-03 0.301E+02 0.347E+02 0.834E+02 -.326E+02 -.392E+02 -.874E+02 0.241E+01 0.452E+01 0.405E+01 -.293E-04 -.173E-03 -.373E-05 -.608E+02 -.387E+02 0.107E+03 0.676E+02 0.430E+02 -.108E+03 -.677E+01 -.423E+01 0.118E+01 -.606E-04 0.422E-05 -.550E-04 0.301E+02 0.347E+02 0.834E+02 -.326E+02 -.392E+02 -.874E+02 0.241E+01 0.452E+01 0.405E+01 -.310E-04 -.135E-03 0.782E-04 -.608E+02 -.387E+02 0.107E+03 0.676E+02 0.430E+02 -.108E+03 -.677E+01 -.423E+01 0.118E+01 -.982E-04 -.486E-04 -.102E-03 0.490E+01 -.171E+02 -.459E+02 -.620E+01 0.210E+02 0.407E+02 0.130E+01 -.395E+01 0.524E+01 0.203E-03 -.120E-03 0.145E-03 0.153E+02 0.683E+02 -.159E+03 -.161E+02 -.758E+02 0.157E+03 0.793E+00 0.761E+01 0.157E+01 0.196E-05 -.185E-04 0.286E-03 0.490E+01 -.171E+02 -.459E+02 -.620E+01 0.210E+02 0.407E+02 0.130E+01 -.395E+01 0.524E+01 0.204E-03 -.116E-03 0.139E-03 0.153E+02 0.683E+02 -.159E+03 -.161E+02 -.758E+02 0.157E+03 0.793E+00 0.761E+01 0.157E+01 0.232E-05 -.187E-04 0.288E-03 -.483E+02 0.140E+02 -.974E+02 0.543E+02 -.179E+02 0.957E+02 -.599E+01 0.382E+01 0.167E+01 -.879E-04 0.845E-04 0.173E-03 -.496E+02 -.140E+02 -.138E+03 0.555E+02 0.160E+02 0.134E+03 -.582E+01 -.199E+01 0.385E+01 -.824E-04 0.133E-03 0.356E-03 -.483E+02 0.140E+02 -.974E+02 0.543E+02 -.179E+02 0.957E+02 -.599E+01 0.382E+01 0.167E+01 -.867E-04 0.892E-04 0.172E-03 -.496E+02 -.140E+02 -.138E+03 0.555E+02 0.160E+02 0.134E+03 -.582E+01 -.199E+01 0.385E+01 -.819E-04 0.135E-03 0.358E-03 0.418E+02 0.197E+02 -.109E+03 -.474E+02 -.236E+02 0.108E+03 0.552E+01 0.398E+01 0.167E+01 -.230E-03 -.942E-04 0.264E-03 0.710E+02 -.270E+02 -.214E+03 -.782E+02 0.299E+02 0.217E+03 0.719E+01 -.280E+01 -.326E+01 -.170E-03 0.219E-04 0.441E-03 0.418E+02 0.197E+02 -.109E+03 -.474E+02 -.236E+02 0.108E+03 0.552E+01 0.398E+01 0.167E+01 -.229E-03 -.988E-04 0.266E-03 0.710E+02 -.270E+02 -.214E+03 -.782E+02 0.299E+02 0.217E+03 0.719E+01 -.280E+01 -.326E+01 -.170E-03 0.211E-04 0.439E-03 -.335E+01 -.193E+02 -.538E+02 0.443E+01 0.235E+02 0.485E+02 -.108E+01 -.417E+01 0.534E+01 -.158E-04 0.214E-03 0.961E-04 0.683E+01 0.484E+02 -.131E+03 -.858E+01 -.543E+02 0.127E+03 0.173E+01 0.592E+01 0.385E+01 0.144E-03 -.133E-03 0.191E-03 -.335E+01 -.193E+02 -.538E+02 0.443E+01 0.235E+02 0.485E+02 -.108E+01 -.417E+01 0.534E+01 -.146E-04 0.210E-03 0.102E-03 0.683E+01 0.484E+02 -.131E+03 -.858E+01 -.543E+02 0.127E+03 0.173E+01 0.592E+01 0.385E+01 0.144E-03 -.133E-03 0.189E-03 0.633E+02 -.421E+02 -.223E+03 -.696E+02 0.461E+02 0.227E+03 0.624E+01 -.404E+01 -.387E+01 -.468E-04 -.221E-03 0.410E-03 0.387E+02 0.321E+01 -.424E+01 -.453E+02 -.396E+01 -.376E+00 0.656E+01 0.718E+00 0.458E+01 0.616E-05 -.115E-03 -.820E-04 0.633E+02 -.421E+02 -.223E+03 -.696E+02 0.461E+02 0.227E+03 0.624E+01 -.404E+01 -.387E+01 -.467E-04 -.221E-03 0.410E-03 0.387E+02 0.321E+01 -.424E+01 -.453E+02 -.396E+01 -.376E+00 0.656E+01 0.718E+00 0.458E+01 0.935E-05 -.123E-03 -.941E-04 -.401E+02 0.460E+02 -.239E+03 0.441E+02 -.511E+02 0.244E+03 -.399E+01 0.512E+01 -.533E+01 -.523E-04 -.230E-04 0.918E-04 -.322E+02 0.190E+02 -.113E+02 0.385E+02 -.214E+02 0.744E+01 -.627E+01 0.237E+01 0.382E+01 0.103E-03 0.644E-04 0.491E-04 -.401E+02 0.460E+02 -.239E+03 0.441E+02 -.511E+02 0.244E+03 -.399E+01 0.512E+01 -.533E+01 -.522E-04 -.227E-04 0.919E-04 -.322E+02 0.190E+02 -.113E+02 0.385E+02 -.214E+02 0.744E+01 -.627E+01 0.237E+01 0.382E+01 0.103E-03 0.709E-04 0.640E-04 ----------------------------------------------------------------------------------------------- 0.153E+02 0.441E+02 0.934E+02 -.171E-12 0.661E-12 0.278E-11 -.153E+02 -.440E+02 -.934E+02 -.123E-02 -.112E-01 0.462E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13230 -0.11343 15.12349 0.037936 0.036729 -0.020064 3.47294 4.83687 15.12349 0.037936 0.036729 -0.020064 6.89183 9.10051 21.19423 0.026725 0.026206 -0.012632 3.28659 4.15021 21.19423 0.026725 0.026206 -0.012632 3.14624 8.13881 18.86307 -0.008537 -0.089114 0.059657 3.85723 1.64198 12.59100 0.010157 -0.015339 -0.011218 6.75148 3.18851 18.86307 -0.008537 -0.089114 0.059657 0.25199 6.59228 12.59100 0.010157 -0.015339 -0.011218 0.78666 2.37788 18.70702 0.021881 0.003275 -0.000118 6.40865 7.60916 12.38816 -0.010774 -0.010040 -0.010025 4.39189 7.32818 18.70702 0.021881 0.003275 -0.000118 2.80341 2.65887 12.38816 -0.010774 -0.010040 -0.010025 3.21125 8.79735 20.26790 0.012207 0.000570 0.010390 3.86290 0.57483 11.62130 -0.005702 0.015078 0.016237 6.81649 3.84705 20.26790 0.012207 0.000570 0.010390 0.25767 5.52512 11.62130 -0.005702 0.015078 0.016237 3.04527 9.17433 17.86258 -0.020967 0.054287 -0.017946 3.62631 1.01931 14.01676 -0.006592 0.000453 0.042837 6.65050 4.22403 17.86258 -0.020967 0.054287 -0.017946 0.02108 5.96961 14.01676 -0.006592 0.000453 0.042837 1.98269 7.20855 18.88487 0.021406 0.012462 0.017667 5.19890 2.33988 12.69105 -0.032228 -0.010735 -0.003961 5.58792 2.25826 18.88487 0.021406 0.012462 0.017667 1.59367 7.29018 12.69105 -0.032228 -0.010735 -0.003961 1.28923 0.77859 16.39411 0.017318 -0.054084 0.000688 5.37534 8.90136 14.32518 0.013887 -0.030394 -0.021923 4.89446 5.72888 16.39411 0.017318 -0.054084 0.000688 1.77011 3.95107 14.32518 0.013887 -0.030394 -0.021923 2.07764 4.97862 16.84323 -0.005752 0.031619 -0.015961 4.84956 4.76257 13.70640 0.026149 0.019418 0.032546 5.68287 0.02832 16.84323 -0.005752 0.031619 -0.015961 1.24432 9.71286 13.70640 0.026149 0.019418 0.032546 0.54919 7.81670 15.82950 -0.017143 -0.021083 -0.012960 6.62060 1.92887 14.73413 0.013610 -0.006214 0.014822 4.15443 2.86640 15.82950 -0.017143 -0.021083 -0.012960 3.01537 6.87916 14.73413 0.013610 -0.006214 0.014822 1.17202 0.60899 20.57547 -0.051282 0.024654 -0.014041 1.29411 7.93418 21.93284 0.012835 -0.028873 -0.005245 4.77725 5.55929 20.57547 -0.051282 0.024654 -0.014041 4.89934 2.98389 21.93284 0.012835 -0.028873 -0.005245 1.68270 5.40935 20.78081 0.018971 0.037253 -0.043361 1.98303 2.72240 22.07607 0.038910 0.025453 0.016249 5.28794 0.45906 20.78081 0.018971 0.037253 -0.043361 5.58827 7.67270 22.07607 0.038910 0.025453 0.016249 3.41281 5.06318 23.14307 -0.014195 0.031401 0.006006 3.21758 3.22462 19.43035 0.039497 0.014679 0.028387 7.01805 0.11289 23.14307 -0.014195 0.031401 0.006006 6.82281 8.17492 19.43035 0.039497 0.014679 0.028387 1.00928 1.40883 17.08425 0.003521 -0.014030 0.015327 5.69675 8.38605 13.48804 0.018468 0.004873 0.014767 4.61452 6.35913 17.08425 0.003521 -0.014030 0.015327 2.09151 3.43576 13.48804 0.018468 0.004873 0.014767 1.94989 0.19378 16.82012 -0.036277 0.028556 -0.009040 4.70063 9.59679 14.05226 -0.005854 0.016638 -0.007356 5.55512 5.14408 16.82012 -0.036277 0.028556 -0.009040 1.09539 4.64649 14.05226 -0.005854 0.016638 -0.007356 1.37374 4.43809 16.43213 -0.017922 -0.033082 -0.004320 5.72750 5.23341 13.79893 -0.041560 -0.034786 -0.018993 4.97897 9.38839 16.43213 -0.017922 -0.033082 -0.004320 2.12227 0.28312 13.79893 -0.041560 -0.034786 -0.018993 1.68443 5.87399 16.88959 0.014136 0.014968 -0.009449 4.98300 3.96509 13.12095 0.016744 0.018461 0.014618 5.28966 0.92370 16.88959 0.014136 0.014968 -0.009449 1.37777 8.91539 13.12095 0.016744 0.018461 0.014618 1.50474 7.79158 15.57473 0.000224 0.002166 -0.009408 6.06537 2.04285 13.85005 0.000081 0.003649 -0.009541 5.10998 2.84129 15.57473 0.000224 0.002166 -0.009408 2.46013 6.99314 13.85005 0.000081 0.003649 -0.009541 0.19211 7.10910 15.17822 -0.018500 0.010070 0.002690 0.23274 2.44571 14.58061 -0.011713 -0.016773 -0.002448 3.79735 2.15881 15.17822 -0.018500 0.010070 0.002690 3.83797 7.39600 14.58061 -0.011713 -0.016773 -0.002448 0.98198 1.20852 19.77413 -0.011842 -0.027034 0.032257 1.20174 6.97075 21.72191 0.004326 0.045152 -0.035767 4.58722 6.15881 19.77413 -0.011842 -0.027034 0.032257 4.80698 2.02046 21.72191 0.004326 0.045152 -0.035767 1.99171 0.08429 20.33640 -0.006248 -0.015084 0.014049 2.09650 8.19574 21.38851 -0.010044 0.006003 -0.017704 5.59695 5.03459 20.33640 -0.006248 -0.015084 0.014049 5.70174 3.24545 21.38851 -0.010044 0.006003 -0.017704 0.88870 4.83966 20.52674 -0.023986 -0.011209 0.031719 1.14252 3.04030 22.44509 -0.012265 0.034022 -0.000880 4.49393 -0.11064 20.52674 -0.023986 -0.011209 0.031719 4.74776 7.99059 22.44509 -0.012265 0.034022 -0.000880 1.83648 6.02503 19.98822 0.015746 -0.037317 0.006801 1.72341 1.91227 21.54327 0.002890 -0.031707 -0.044767 5.44171 1.07473 19.98822 0.015746 -0.037317 0.006801 5.32864 6.86256 21.54327 0.002890 -0.031707 -0.044767 2.69022 5.51449 23.61355 0.000507 -0.010542 -0.024192 2.41857 3.13181 18.86306 -0.027715 -0.010844 -0.006624 6.29546 0.56420 23.61355 0.000507 -0.010542 -0.024192 6.02380 8.08210 18.86306 -0.027715 -0.010844 -0.006624 0.24966 -0.47337 23.78335 0.005914 -0.013970 -0.008175 0.41445 7.86967 18.93378 0.003048 0.004159 0.020405 3.85490 4.47693 23.78335 0.005914 -0.013970 -0.008175 4.01969 2.91937 18.93378 0.003048 0.004159 0.020405 ----------------------------------------------------------------------------------- total drift: -0.000294 -0.001924 0.000868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5790129744 eV energy without entropy= -504.5640434985 energy(sigma->0) = -504.57152824 d Force = 0.1042548E-02[ 0.132E-04, 0.207E-02] d Energy = 0.1056350E-02-0.138E-04 d Force =-0.1366798E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1366798E+02 0.412E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8124845E-04 (-0.5013253E-01) number of electron 319.9999987 magnetization augmentation part 24.2815218 magnetization free energy = -0.499366411387E+03 energy without entropy= -0.499351610890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1026126E-02 (-0.1124500E-02) number of electron 319.9999987 magnetization augmentation part 24.2775290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 0.9066 free energy = -0.499367437513E+03 energy without entropy= -0.499351500433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3632762E-03 (-0.6317766E-04) number of electron 319.9999987 magnetization augmentation part 24.2917628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.0472 0.2665 free energy = -0.499367800790E+03 energy without entropy= -0.499356313106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4650232E-03 (-0.2703320E-04) number of electron 319.9999987 magnetization augmentation part 24.2790660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 1.9176 0.9191 0.2134 free energy = -0.499367335766E+03 energy without entropy= -0.499351770607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1632185E-04 (-0.3842188E-04) number of electron 319.9999987 magnetization augmentation part 24.2816643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 2.0525 0.9171 0.2110 0.3188 free energy = -0.499367352088E+03 energy without entropy= -0.499352525412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2607169E-04 (-0.5063699E-04) number of electron 319.9999987 magnetization augmentation part 24.2812929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 2.2735 0.9653 0.9653 0.2111 0.2258 free energy = -0.499367326017E+03 energy without entropy= -0.499352389574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3856647E-05 (-0.3232695E-05) number of electron 319.9999987 magnetization augmentation part 24.2812929 magnetization free energy = -0.499367322160E+03 energy without entropy= -0.499352328242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5719 2 -41.5719 3 -44.5589 4 -44.5589 5 -99.8221 6 -96.0114 7 -99.8221 8 -96.0111 9 -79.5927 10 -75.7057 11 -79.5927 12 -75.7058 13 -79.8253 14 -75.3119 15 -79.8253 16 -75.3120 17 -79.1590 18 -76.1512 19 -79.1590 20 -76.1512 21 -79.5118 22 -75.9497 23 -79.5118 24 -75.9497 25 -78.3405 26 -77.0642 27 -78.3405 28 -77.0642 29 -78.6469 30 -76.5384 31 -78.6469 32 -76.5384 33 -77.5105 34 -77.3634 35 -77.5105 36 -77.3634 37 -80.5058 38 -80.6221 39 -80.5058 40 -80.6221 41 -80.4631 42 -80.8008 43 -80.4631 44 -80.8008 45 -81.7202 46 -79.7957 47 -81.7202 48 -79.7957 49 -42.2611 50 -39.5622 51 -42.2611 52 -39.5622 53 -42.0656 54 -40.1831 55 -42.0656 56 -40.1831 57 -42.3744 58 -39.7905 59 -42.3744 60 -39.7905 61 -42.3886 62 -39.7219 63 -42.3886 64 -39.7218 65 -41.2022 66 -39.6333 67 -41.2022 68 -39.6333 69 -40.2200 70 -41.1113 71 -40.2200 72 -41.1113 73 -43.3023 74 -44.1478 75 -43.3023 76 -44.1478 77 -43.7448 78 -43.8252 79 -43.7448 80 -43.8252 81 -43.5002 82 -44.9139 83 -43.5002 84 -44.9139 85 -43.3865 86 -43.7808 87 -43.3865 88 -43.7808 89 -45.5821 90 -43.1973 91 -45.5821 92 -43.1973 93 -45.4590 94 -43.0499 95 -45.4590 96 -43.0499 E-fermi : -1.8340 XC(G=0): -4.3142 alpha+bet : -3.1374 Fermi energy: -1.8340109873 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2669 2.00000 2 -28.2502 2.00000 3 -26.3905 2.00000 4 -26.3835 2.00000 5 -25.5912 2.00000 6 -25.5433 2.00000 7 -25.3800 2.00000 8 -25.3486 2.00000 9 -25.1771 2.00000 10 -24.9892 2.00000 11 -24.9165 2.00000 12 -24.8888 2.00000 13 -24.4574 2.00000 14 -24.4517 2.00000 15 -24.4228 2.00000 16 -24.4028 2.00000 17 -24.1151 2.00000 18 -24.1015 2.00000 19 -24.0859 2.00000 20 -24.0660 2.00000 21 -23.9238 2.00000 22 -23.8093 2.00000 23 -23.3970 2.00000 24 -23.3838 2.00000 25 -23.0897 2.00000 26 -23.0735 2.00000 27 -22.1924 2.00000 28 -22.1876 2.00000 29 -21.8270 2.00000 30 -21.8260 2.00000 31 -21.5905 2.00000 32 -21.5059 2.00000 33 -21.2161 2.00000 34 -21.1229 2.00000 35 -20.3391 2.00000 36 -20.2999 2.00000 37 -20.2723 2.00000 38 -20.2378 2.00000 39 -20.1093 2.00000 40 -20.0254 2.00000 41 -14.5959 2.00000 42 -14.2895 2.00000 43 -14.2713 2.00000 44 -14.1677 2.00000 45 -13.6017 2.00000 46 -13.4478 2.00000 47 -13.2680 2.00000 48 -13.1858 2.00000 49 -13.1090 2.00000 50 -12.8308 2.00000 51 -12.7689 2.00000 52 -12.6288 2.00000 53 -12.5338 2.00000 54 -12.4653 2.00000 55 -11.8632 2.00000 56 -11.6836 2.00000 57 -11.5322 2.00000 58 -11.4301 2.00000 59 -11.3679 2.00000 60 -11.3318 2.00000 61 -11.2763 2.00000 62 -11.1747 2.00000 63 -11.0969 2.00000 64 -10.9590 2.00000 65 -10.8227 2.00000 66 -10.7559 2.00000 67 -10.6060 2.00000 68 -10.5633 2.00000 69 -10.4332 2.00000 70 -10.3067 2.00000 71 -10.1855 2.00000 72 -10.0698 2.00000 73 -10.0083 2.00000 74 -9.9556 2.00000 75 -9.9139 2.00000 76 -9.8886 2.00000 77 -9.8721 2.00000 78 -9.7617 2.00000 79 -9.6355 2.00000 80 -9.5728 2.00000 81 -9.5555 2.00000 82 -9.4935 2.00000 83 -9.4119 2.00000 84 -9.3959 2.00000 85 -9.1568 2.00000 86 -8.6650 2.00000 87 -8.6342 2.00000 88 -8.4755 2.00000 89 -8.4717 2.00000 90 -8.3616 2.00000 91 -8.3277 2.00000 92 -8.2721 2.00000 93 -8.2202 2.00000 94 -8.1685 2.00000 95 -8.1439 2.00000 96 -8.1139 2.00000 97 -7.9992 2.00000 98 -7.9604 2.00000 99 -7.8761 2.00000 100 -7.7916 2.00000 101 -7.7799 2.00000 102 -7.7554 2.00000 103 -7.7078 2.00000 104 -7.6966 2.00000 105 -7.6271 2.00000 106 -7.6145 2.00000 107 -7.6058 2.00000 108 -7.5379 2.00000 109 -7.5338 2.00000 110 -7.4849 2.00000 111 -7.4623 2.00000 112 -7.4622 2.00000 113 -7.4426 2.00000 114 -7.2222 2.00000 115 -7.1006 2.00000 116 -6.9526 2.00000 117 -6.7832 2.00000 118 -6.7558 2.00000 119 -6.7070 2.00000 120 -6.6802 2.00000 121 -6.6245 2.00000 122 -6.5867 2.00000 123 -6.5026 2.00000 124 -6.4245 2.00000 125 -6.2761 2.00000 126 -6.0692 2.00000 127 -6.0227 2.00000 128 -5.9467 2.00000 129 -5.8805 2.00000 130 -5.8802 2.00000 131 -5.8424 2.00000 132 -5.7553 2.00000 133 -5.4475 2.00000 134 -5.3741 2.00000 135 -5.2316 2.00000 136 -5.2114 2.00000 137 -5.0130 2.00000 138 -4.9543 2.00000 139 -4.8686 2.00000 140 -4.7183 2.00000 141 -4.5577 2.00000 142 -4.4449 2.00000 143 -4.3966 2.00000 144 -4.3106 2.00000 145 -4.2279 2.00000 146 -4.1709 2.00000 147 -3.9341 2.00000 148 -3.9031 2.00000 149 -3.7735 2.00000 150 -3.7694 2.00000 151 -3.6747 2.00000 152 -3.6717 2.00000 153 -3.4598 2.00000 154 -3.3935 2.00000 155 -2.4756 2.00000 156 -2.3942 2.00000 157 -2.2063 2.00000 158 -2.1179 2.00000 159 -1.9117 1.97211 160 -1.8804 1.81079 161 -1.8261 0.82226 162 -0.6101 0.00000 163 -0.1010 0.00000 164 -0.0362 0.00000 165 0.6438 0.00000 166 1.0035 0.00000 167 1.4449 0.00000 168 1.5453 0.00000 169 1.7141 0.00000 170 1.8273 0.00000 171 2.0492 0.00000 172 2.1591 0.00000 173 2.4029 0.00000 174 2.4802 0.00000 175 2.6660 0.00000 176 2.6809 0.00000 177 2.7943 0.00000 178 2.8873 0.00000 179 3.0038 0.00000 180 3.0869 0.00000 181 3.0916 0.00000 182 3.1954 0.00000 183 3.2025 0.00000 184 3.3601 0.00000 185 3.3764 0.00000 186 3.5141 0.00000 187 3.5241 0.00000 188 3.5974 0.00000 189 3.6386 0.00000 190 3.8017 0.00000 191 3.8116 0.00000 192 4.0125 0.00000 193 4.0424 0.00000 194 4.1538 0.00000 195 4.2055 0.00000 196 4.2421 0.00000 197 4.2930 0.00000 198 4.3794 0.00000 199 4.4982 0.00000 200 4.5495 0.00000 201 4.6413 0.00000 202 4.7342 0.00000 203 4.9260 0.00000 204 4.9263 0.00000 205 4.9822 0.00000 206 5.0414 0.00000 207 5.1054 0.00000 208 5.2188 0.00000 209 5.3339 0.00000 210 5.3525 0.00000 211 5.3801 0.00000 212 5.3973 0.00000 213 5.4867 0.00000 214 5.5916 0.00000 215 5.5986 0.00000 216 5.6323 0.00000 217 5.7006 0.00000 218 5.7167 0.00000 219 5.7921 0.00000 220 5.8425 0.00000 221 5.8596 0.00000 222 5.9395 0.00000 223 5.9496 0.00000 224 5.9807 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2606 2.00000 2 -28.2522 2.00000 3 -26.3886 2.00000 4 -26.3851 2.00000 5 -25.5797 2.00000 6 -25.5557 2.00000 7 -25.3750 2.00000 8 -25.3592 2.00000 9 -25.1337 2.00000 10 -25.0372 2.00000 11 -24.9209 2.00000 12 -24.9075 2.00000 13 -24.5074 2.00000 14 -24.4988 2.00000 15 -24.4171 2.00000 16 -24.4071 2.00000 17 -24.1502 2.00000 18 -24.1448 2.00000 19 -23.9978 2.00000 20 -23.9747 2.00000 21 -23.8764 2.00000 22 -23.8070 2.00000 23 -23.3972 2.00000 24 -23.3906 2.00000 25 -23.0842 2.00000 26 -23.0759 2.00000 27 -22.1890 2.00000 28 -22.1863 2.00000 29 -21.8525 2.00000 30 -21.8510 2.00000 31 -21.5483 2.00000 32 -21.5050 2.00000 33 -21.1888 2.00000 34 -21.1451 2.00000 35 -20.3217 2.00000 36 -20.2995 2.00000 37 -20.2801 2.00000 38 -20.2655 2.00000 39 -20.0812 2.00000 40 -20.0396 2.00000 41 -14.5749 2.00000 42 -14.3930 2.00000 43 -14.2825 2.00000 44 -14.2754 2.00000 45 -13.5981 2.00000 46 -13.5074 2.00000 47 -13.2618 2.00000 48 -13.2054 2.00000 49 -12.9574 2.00000 50 -12.9413 2.00000 51 -12.8367 2.00000 52 -12.7379 2.00000 53 -12.5155 2.00000 54 -12.3402 2.00000 55 -11.8130 2.00000 56 -11.7655 2.00000 57 -11.4717 2.00000 58 -11.4448 2.00000 59 -11.2427 2.00000 60 -11.2148 2.00000 61 -11.1534 2.00000 62 -11.1223 2.00000 63 -11.0204 2.00000 64 -10.9198 2.00000 65 -10.8147 2.00000 66 -10.7127 2.00000 67 -10.6545 2.00000 68 -10.5801 2.00000 69 -10.4575 2.00000 70 -10.3852 2.00000 71 -10.1286 2.00000 72 -10.0343 2.00000 73 -9.9786 2.00000 74 -9.9580 2.00000 75 -9.9403 2.00000 76 -9.8832 2.00000 77 -9.7837 2.00000 78 -9.7605 2.00000 79 -9.7157 2.00000 80 -9.6620 2.00000 81 -9.5193 2.00000 82 -9.4544 2.00000 83 -9.4251 2.00000 84 -9.3581 2.00000 85 -9.1198 2.00000 86 -8.8279 2.00000 87 -8.5961 2.00000 88 -8.4899 2.00000 89 -8.4688 2.00000 90 -8.3850 2.00000 91 -8.3391 2.00000 92 -8.2952 2.00000 93 -8.1996 2.00000 94 -8.1819 2.00000 95 -8.0846 2.00000 96 -8.0617 2.00000 97 -7.9555 2.00000 98 -7.9420 2.00000 99 -7.9096 2.00000 100 -7.8881 2.00000 101 -7.8203 2.00000 102 -7.8162 2.00000 103 -7.7571 2.00000 104 -7.7164 2.00000 105 -7.6976 2.00000 106 -7.5930 2.00000 107 -7.5851 2.00000 108 -7.5524 2.00000 109 -7.5149 2.00000 110 -7.5129 2.00000 111 -7.4457 2.00000 112 -7.4343 2.00000 113 -7.3984 2.00000 114 -7.3408 2.00000 115 -7.0136 2.00000 116 -6.9808 2.00000 117 -6.7813 2.00000 118 -6.7594 2.00000 119 -6.6866 2.00000 120 -6.6558 2.00000 121 -6.6423 2.00000 122 -6.6072 2.00000 123 -6.3859 2.00000 124 -6.3856 2.00000 125 -6.2358 2.00000 126 -6.1124 2.00000 127 -6.0728 2.00000 128 -6.0644 2.00000 129 -5.8836 2.00000 130 -5.8812 2.00000 131 -5.8563 2.00000 132 -5.8530 2.00000 133 -5.4818 2.00000 134 -5.4249 2.00000 135 -5.2169 2.00000 136 -5.1935 2.00000 137 -5.0015 2.00000 138 -4.9778 2.00000 139 -4.8599 2.00000 140 -4.7892 2.00000 141 -4.5180 2.00000 142 -4.4744 2.00000 143 -4.3423 2.00000 144 -4.3000 2.00000 145 -4.2376 2.00000 146 -4.2291 2.00000 147 -3.9248 2.00000 148 -3.9229 2.00000 149 -3.7623 2.00000 150 -3.7494 2.00000 151 -3.6905 2.00000 152 -3.6866 2.00000 153 -3.4337 2.00000 154 -3.3993 2.00000 155 -2.4468 2.00000 156 -2.4071 2.00000 157 -2.1806 2.00000 158 -2.1373 2.00000 159 -1.9100 1.96849 160 -1.8944 1.91255 161 -1.4831 0.00000 162 -0.7266 0.00000 163 -0.0589 0.00000 164 0.2357 0.00000 165 0.4079 0.00000 166 0.8761 0.00000 167 1.1015 0.00000 168 1.4881 0.00000 169 1.5787 0.00000 170 1.8620 0.00000 171 2.1418 0.00000 172 2.3191 0.00000 173 2.4108 0.00000 174 2.5372 0.00000 175 2.6636 0.00000 176 2.7340 0.00000 177 2.8524 0.00000 178 2.8839 0.00000 179 3.1065 0.00000 180 3.1622 0.00000 181 3.2423 0.00000 182 3.2864 0.00000 183 3.3457 0.00000 184 3.3752 0.00000 185 3.3993 0.00000 186 3.4193 0.00000 187 3.5505 0.00000 188 3.6654 0.00000 189 3.7920 0.00000 190 3.8325 0.00000 191 3.8410 0.00000 192 3.9333 0.00000 193 4.0479 0.00000 194 4.1141 0.00000 195 4.1596 0.00000 196 4.3482 0.00000 197 4.4752 0.00000 198 4.4903 0.00000 199 4.5332 0.00000 200 4.5928 0.00000 201 4.6581 0.00000 202 4.7300 0.00000 203 4.7874 0.00000 204 4.8378 0.00000 205 4.8541 0.00000 206 5.0070 0.00000 207 5.0478 0.00000 208 5.1707 0.00000 209 5.1829 0.00000 210 5.2630 0.00000 211 5.3831 0.00000 212 5.4239 0.00000 213 5.4716 0.00000 214 5.4943 0.00000 215 5.5631 0.00000 216 5.6084 0.00000 217 5.6697 0.00000 218 5.7755 0.00000 219 5.7987 0.00000 220 5.8104 0.00000 221 5.9055 0.00000 222 5.9143 0.00000 223 5.9810 0.00000 224 6.0877 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2586 2.00000 2 -28.2586 2.00000 3 -26.3870 2.00000 4 -26.3870 2.00000 5 -25.5641 2.00000 6 -25.5641 2.00000 7 -25.3863 2.00000 8 -25.3863 2.00000 9 -25.0491 2.00000 10 -25.0491 2.00000 11 -24.9205 2.00000 12 -24.9205 2.00000 13 -24.4550 2.00000 14 -24.4550 2.00000 15 -24.4129 2.00000 16 -24.4128 2.00000 17 -24.1125 2.00000 18 -24.1125 2.00000 19 -24.0755 2.00000 20 -24.0755 2.00000 21 -23.8587 2.00000 22 -23.8587 2.00000 23 -23.3907 2.00000 24 -23.3907 2.00000 25 -23.0823 2.00000 26 -23.0823 2.00000 27 -22.1902 2.00000 28 -22.1902 2.00000 29 -21.8272 2.00000 30 -21.8272 2.00000 31 -21.5468 2.00000 32 -21.5468 2.00000 33 -21.1732 2.00000 34 -21.1732 2.00000 35 -20.3155 2.00000 36 -20.3155 2.00000 37 -20.2551 2.00000 38 -20.2551 2.00000 39 -20.0680 2.00000 40 -20.0680 2.00000 41 -14.4373 2.00000 42 -14.4373 2.00000 43 -14.2795 2.00000 44 -14.2795 2.00000 45 -13.3660 2.00000 46 -13.3660 2.00000 47 -13.2862 2.00000 48 -13.2862 2.00000 49 -12.9803 2.00000 50 -12.9803 2.00000 51 -12.7278 2.00000 52 -12.7278 2.00000 53 -12.5762 2.00000 54 -12.5762 2.00000 55 -11.6568 2.00000 56 -11.6568 2.00000 57 -11.5142 2.00000 58 -11.5142 2.00000 59 -11.3221 2.00000 60 -11.3221 2.00000 61 -11.2222 2.00000 62 -11.2222 2.00000 63 -11.0366 2.00000 64 -11.0366 2.00000 65 -10.7671 2.00000 66 -10.7671 2.00000 67 -10.6094 2.00000 68 -10.6094 2.00000 69 -10.5190 2.00000 70 -10.5190 2.00000 71 -10.0826 2.00000 72 -10.0826 2.00000 73 -9.9885 2.00000 74 -9.9885 2.00000 75 -9.8617 2.00000 76 -9.8617 2.00000 77 -9.6706 2.00000 78 -9.6706 2.00000 79 -9.6290 2.00000 80 -9.6290 2.00000 81 -9.5625 2.00000 82 -9.5625 2.00000 83 -9.4610 2.00000 84 -9.4610 2.00000 85 -8.9710 2.00000 86 -8.9710 2.00000 87 -8.5113 2.00000 88 -8.5113 2.00000 89 -8.3916 2.00000 90 -8.3916 2.00000 91 -8.2910 2.00000 92 -8.2910 2.00000 93 -8.2357 2.00000 94 -8.2357 2.00000 95 -8.0829 2.00000 96 -8.0828 2.00000 97 -7.9742 2.00000 98 -7.9742 2.00000 99 -7.8439 2.00000 100 -7.8439 2.00000 101 -7.7790 2.00000 102 -7.7790 2.00000 103 -7.6441 2.00000 104 -7.6441 2.00000 105 -7.5988 2.00000 106 -7.5988 2.00000 107 -7.5582 2.00000 108 -7.5582 2.00000 109 -7.5301 2.00000 110 -7.5301 2.00000 111 -7.4991 2.00000 112 -7.4991 2.00000 113 -7.3462 2.00000 114 -7.3462 2.00000 115 -7.0773 2.00000 116 -7.0773 2.00000 117 -6.8296 2.00000 118 -6.8296 2.00000 119 -6.6463 2.00000 120 -6.6463 2.00000 121 -6.6142 2.00000 122 -6.6142 2.00000 123 -6.4337 2.00000 124 -6.4337 2.00000 125 -6.1265 2.00000 126 -6.1265 2.00000 127 -6.0106 2.00000 128 -6.0106 2.00000 129 -5.8868 2.00000 130 -5.8868 2.00000 131 -5.7987 2.00000 132 -5.7987 2.00000 133 -5.3947 2.00000 134 -5.3947 2.00000 135 -5.2303 2.00000 136 -5.2303 2.00000 137 -4.9814 2.00000 138 -4.9814 2.00000 139 -4.7801 2.00000 140 -4.7801 2.00000 141 -4.4945 2.00000 142 -4.4945 2.00000 143 -4.3473 2.00000 144 -4.3473 2.00000 145 -4.2355 2.00000 146 -4.2355 2.00000 147 -3.9196 2.00000 148 -3.9196 2.00000 149 -3.7430 2.00000 150 -3.7430 2.00000 151 -3.7055 2.00000 152 -3.7055 2.00000 153 -3.4214 2.00000 154 -3.4214 2.00000 155 -2.4294 2.00000 156 -2.4294 2.00000 157 -2.1620 2.00000 158 -2.1620 2.00000 159 -1.8993 1.93522 160 -1.8993 1.93508 161 -1.4278 0.00000 162 -1.4278 0.00000 163 0.3066 0.00000 164 0.3066 0.00000 165 1.0556 0.00000 166 1.0556 0.00000 167 1.1277 0.00000 168 1.1277 0.00000 169 1.6337 0.00000 170 1.6338 0.00000 171 1.9508 0.00000 172 1.9508 0.00000 173 2.4266 0.00000 174 2.4266 0.00000 175 2.7758 0.00000 176 2.7758 0.00000 177 2.9322 0.00000 178 2.9322 0.00000 179 3.1452 0.00000 180 3.1452 0.00000 181 3.1935 0.00000 182 3.1935 0.00000 183 3.2930 0.00000 184 3.2930 0.00000 185 3.4135 0.00000 186 3.4135 0.00000 187 3.6197 0.00000 188 3.6197 0.00000 189 3.7359 0.00000 190 3.7359 0.00000 191 3.9630 0.00000 192 3.9630 0.00000 193 4.2382 0.00000 194 4.2383 0.00000 195 4.2795 0.00000 196 4.2795 0.00000 197 4.3891 0.00000 198 4.3891 0.00000 199 4.4427 0.00000 200 4.4427 0.00000 201 4.7158 0.00000 202 4.7158 0.00000 203 4.7911 0.00000 204 4.7911 0.00000 205 4.9408 0.00000 206 4.9409 0.00000 207 5.0195 0.00000 208 5.0195 0.00000 209 5.1098 0.00000 210 5.1098 0.00000 211 5.3040 0.00000 212 5.3040 0.00000 213 5.4387 0.00000 214 5.4387 0.00000 215 5.6279 0.00000 216 5.6279 0.00000 217 5.6949 0.00000 218 5.6949 0.00000 219 5.7082 0.00000 220 5.7082 0.00000 221 5.8447 0.00000 222 5.8447 0.00000 223 5.9189 0.00000 224 5.9190 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2574 2.00000 2 -28.2554 2.00000 3 -26.3871 2.00000 4 -26.3865 2.00000 5 -25.5731 2.00000 6 -25.5492 2.00000 7 -25.3928 2.00000 8 -25.3910 2.00000 9 -25.0468 2.00000 10 -25.0415 2.00000 11 -24.9478 2.00000 12 -24.9193 2.00000 13 -24.5122 2.00000 14 -24.5076 2.00000 15 -24.4125 2.00000 16 -24.4117 2.00000 17 -24.1512 2.00000 18 -24.1445 2.00000 19 -24.0080 2.00000 20 -23.9533 2.00000 21 -23.8757 2.00000 22 -23.8122 2.00000 23 -23.3941 2.00000 24 -23.3934 2.00000 25 -23.0874 2.00000 26 -23.0731 2.00000 27 -22.1881 2.00000 28 -22.1873 2.00000 29 -21.8593 2.00000 30 -21.8481 2.00000 31 -21.5402 2.00000 32 -21.5026 2.00000 33 -21.1995 2.00000 34 -21.1408 2.00000 35 -20.3224 2.00000 36 -20.3026 2.00000 37 -20.2744 2.00000 38 -20.2685 2.00000 39 -20.0805 2.00000 40 -20.0391 2.00000 41 -14.5347 2.00000 42 -14.4672 2.00000 43 -14.2852 2.00000 44 -14.2739 2.00000 45 -13.5282 2.00000 46 -13.3618 2.00000 47 -13.2783 2.00000 48 -13.2664 2.00000 49 -13.0348 2.00000 50 -12.9977 2.00000 51 -12.8201 2.00000 52 -12.7604 2.00000 53 -12.5361 2.00000 54 -12.3928 2.00000 55 -11.6784 2.00000 56 -11.6127 2.00000 57 -11.5126 2.00000 58 -11.5095 2.00000 59 -11.3224 2.00000 60 -11.2020 2.00000 61 -11.1590 2.00000 62 -11.1130 2.00000 63 -10.9659 2.00000 64 -10.9585 2.00000 65 -10.8106 2.00000 66 -10.7244 2.00000 67 -10.6936 2.00000 68 -10.5786 2.00000 69 -10.4783 2.00000 70 -10.4269 2.00000 71 -10.0570 2.00000 72 -10.0187 2.00000 73 -9.9757 2.00000 74 -9.9491 2.00000 75 -9.9192 2.00000 76 -9.8976 2.00000 77 -9.7857 2.00000 78 -9.7068 2.00000 79 -9.6996 2.00000 80 -9.5918 2.00000 81 -9.5706 2.00000 82 -9.5008 2.00000 83 -9.4433 2.00000 84 -9.3702 2.00000 85 -9.0393 2.00000 86 -9.0338 2.00000 87 -8.5995 2.00000 88 -8.4891 2.00000 89 -8.4196 2.00000 90 -8.3951 2.00000 91 -8.3825 2.00000 92 -8.2922 2.00000 93 -8.1667 2.00000 94 -8.1416 2.00000 95 -8.1324 2.00000 96 -8.0426 2.00000 97 -7.9994 2.00000 98 -7.9620 2.00000 99 -7.9116 2.00000 100 -7.8730 2.00000 101 -7.7928 2.00000 102 -7.7504 2.00000 103 -7.6923 2.00000 104 -7.6750 2.00000 105 -7.6164 2.00000 106 -7.6108 2.00000 107 -7.5662 2.00000 108 -7.5570 2.00000 109 -7.5207 2.00000 110 -7.5058 2.00000 111 -7.4604 2.00000 112 -7.4429 2.00000 113 -7.3961 2.00000 114 -7.3498 2.00000 115 -7.1216 2.00000 116 -7.0609 2.00000 117 -6.8578 2.00000 118 -6.7780 2.00000 119 -6.6529 2.00000 120 -6.6466 2.00000 121 -6.6154 2.00000 122 -6.5529 2.00000 123 -6.4532 2.00000 124 -6.2791 2.00000 125 -6.2080 2.00000 126 -6.1514 2.00000 127 -6.1121 2.00000 128 -6.0643 2.00000 129 -5.8985 2.00000 130 -5.8818 2.00000 131 -5.8519 2.00000 132 -5.8443 2.00000 133 -5.5082 2.00000 134 -5.3802 2.00000 135 -5.1967 2.00000 136 -5.1935 2.00000 137 -4.9897 2.00000 138 -4.9749 2.00000 139 -4.8491 2.00000 140 -4.8218 2.00000 141 -4.5197 2.00000 142 -4.4674 2.00000 143 -4.3607 2.00000 144 -4.3057 2.00000 145 -4.2369 2.00000 146 -4.2113 2.00000 147 -3.9316 2.00000 148 -3.9116 2.00000 149 -3.7822 2.00000 150 -3.7329 2.00000 151 -3.7173 2.00000 152 -3.6815 2.00000 153 -3.4211 2.00000 154 -3.4002 2.00000 155 -2.4640 2.00000 156 -2.4007 2.00000 157 -2.1809 2.00000 158 -2.1290 2.00000 159 -1.9009 1.94135 160 -1.9005 1.93988 161 -1.1770 0.00000 162 -1.1190 0.00000 163 -0.1553 0.00000 164 0.0133 0.00000 165 0.7637 0.00000 166 0.9704 0.00000 167 1.2969 0.00000 168 1.5771 0.00000 169 1.7761 0.00000 170 1.8624 0.00000 171 1.9982 0.00000 172 2.0532 0.00000 173 2.5172 0.00000 174 2.5257 0.00000 175 2.5990 0.00000 176 2.7463 0.00000 177 2.8067 0.00000 178 2.8674 0.00000 179 3.0206 0.00000 180 3.0631 0.00000 181 3.2230 0.00000 182 3.2748 0.00000 183 3.3189 0.00000 184 3.3784 0.00000 185 3.4120 0.00000 186 3.4367 0.00000 187 3.5679 0.00000 188 3.6209 0.00000 189 3.6761 0.00000 190 3.7494 0.00000 191 3.8639 0.00000 192 3.8977 0.00000 193 4.0537 0.00000 194 4.2028 0.00000 195 4.3038 0.00000 196 4.3253 0.00000 197 4.4087 0.00000 198 4.4844 0.00000 199 4.5280 0.00000 200 4.5455 0.00000 201 4.7152 0.00000 202 4.8022 0.00000 203 4.8261 0.00000 204 4.9161 0.00000 205 4.9685 0.00000 206 5.0205 0.00000 207 5.0576 0.00000 208 5.1083 0.00000 209 5.2406 0.00000 210 5.2764 0.00000 211 5.3522 0.00000 212 5.3768 0.00000 213 5.4888 0.00000 214 5.4965 0.00000 215 5.5422 0.00000 216 5.6041 0.00000 217 5.6643 0.00000 218 5.6786 0.00000 219 5.7470 0.00000 220 5.7909 0.00000 221 5.8110 0.00000 222 5.8859 0.00000 223 5.9314 0.00000 224 5.9607 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.024 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.914 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.913 -0.001 0.002 10.347 -0.001 -0.004 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.024 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.010 -0.010 -0.016 0.019 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.010 0.024 -0.002 0.005 -0.009 0.115 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.003 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.010 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.019 -0.001 -0.011 -0.010 0.003 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289268 Edisp (eV): -5.21334 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78716.32377 78897.23461-85405.92246 -317.18650 562.69602 110.52253 Hartree 83534.42308 83788.47990-77831.12151 -123.93404 263.59342 87.20723 E(xc) -1469.88769 -1470.19119 -1472.65314 -1.07051 1.59806 0.18317 Local ************************158897.95457 392.38505 -752.15127 -198.75127 n-local -844.22281 -838.17597 -852.46014 -2.03201 2.08315 0.68211 augment 206.61421 210.93861 218.33680 3.09177 -4.90804 0.18872 Kinetic 6061.09612 6109.58184 6235.18269 48.23376 -72.31191 0.54412 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67966 -6.74522 -5.83020 0.03453 0.16683 -0.06052 ------------------------------------------------------------------------------------- Total 2.26622 -3.52961 -3.77473 -0.47796 0.76625 0.51610 in kB 1.95621 -3.04676 -3.25836 -0.41257 0.66143 0.44550 external pressure = -1.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.365E+01 -.962E+00 0.148E+03 -.280E+01 0.113E+01 -.149E+03 -.847E+00 -.138E+00 0.137E+01 0.337E-03 -.133E-03 -.181E-02 0.365E+01 -.962E+00 0.148E+03 -.280E+01 0.113E+01 -.149E+03 -.847E+00 -.138E+00 0.137E+01 0.305E-03 0.809E-04 -.178E-02 0.302E+01 -.240E+01 -.279E+03 -.328E+01 0.187E+01 0.278E+03 0.274E+00 0.570E+00 0.127E+01 0.167E-03 -.134E-03 -.418E-03 0.302E+01 -.240E+01 -.279E+03 -.328E+01 0.187E+01 0.278E+03 0.274E+00 0.570E+00 0.127E+01 0.167E-03 -.126E-03 -.417E-03 -.442E+01 -.121E+02 -.289E+03 0.344E+01 0.136E+02 0.283E+03 0.953E+00 -.152E+01 0.542E+01 -.865E-03 -.545E-03 -.156E-03 0.504E+01 0.689E+01 0.993E+03 -.653E+01 -.929E+01 -.999E+03 0.148E+01 0.239E+01 0.623E+01 0.604E-03 -.101E-03 -.360E-02 -.442E+01 -.121E+02 -.289E+03 0.344E+01 0.136E+02 0.283E+03 0.953E+00 -.152E+01 0.542E+01 -.849E-03 -.477E-03 -.111E-03 0.504E+01 0.689E+01 0.993E+03 -.653E+01 -.929E+01 -.999E+03 0.148E+01 0.239E+01 0.623E+01 0.506E-03 0.192E-03 -.345E-02 -.186E+03 0.109E+03 -.205E+03 0.221E+03 -.130E+03 0.197E+03 -.354E+02 0.213E+02 0.827E+01 0.751E-03 -.657E-03 -.162E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.147E+02 -.138E-02 -.115E-02 -.194E-02 -.186E+03 0.109E+03 -.205E+03 0.221E+03 -.130E+03 0.197E+03 -.354E+02 0.213E+02 0.827E+01 0.750E-03 -.689E-03 -.168E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.147E+02 -.226E-02 -.340E-03 -.214E-02 -.333E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.857E+03 -.354E+01 -.131E+02 -.318E+02 0.108E-02 -.486E-04 -.206E-02 -.193E+01 0.220E+03 0.127E+04 0.220E+01 -.260E+03 -.131E+04 -.282E+00 0.391E+02 0.369E+02 -.564E-05 -.247E-02 0.128E-02 -.333E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.857E+03 -.354E+01 -.131E+02 -.318E+02 0.108E-02 -.108E-04 -.205E-02 -.193E+01 0.220E+03 0.127E+04 0.220E+01 -.260E+03 -.131E+04 -.282E+00 0.391E+02 0.369E+02 0.602E-04 -.710E-03 0.208E-02 0.558E+01 -.185E+03 0.850E+02 -.693E+01 0.221E+03 -.120E+03 0.134E+01 -.361E+02 0.351E+02 0.405E-03 0.128E-02 -.113E-02 0.572E+02 0.110E+03 0.501E+03 -.629E+02 -.124E+03 -.471E+03 0.567E+01 0.140E+02 -.298E+02 -.489E-03 -.610E-03 0.112E-03 0.558E+01 -.185E+03 0.850E+02 -.693E+01 0.221E+03 -.120E+03 0.134E+01 -.361E+02 0.351E+02 0.444E-03 0.144E-02 -.114E-02 0.572E+02 0.110E+03 0.501E+03 -.629E+02 -.124E+03 -.471E+03 0.567E+01 0.140E+02 -.298E+02 -.354E-03 0.409E-04 -.708E-03 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.330E+02 0.272E+02 0.481E+01 0.270E-02 0.363E-02 -.449E-03 -.245E+03 -.936E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.354E+02 -.183E+02 0.680E+01 -.530E-02 -.190E-02 -.317E-02 0.176E+03 0.145E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.330E+02 0.272E+02 0.481E+01 0.271E-02 0.365E-02 -.361E-03 -.245E+03 -.936E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.354E+02 -.183E+02 0.680E+01 -.543E-02 -.221E-02 -.315E-02 -.208E+02 -.221E+02 0.229E+03 0.126E+02 0.234E+02 -.268E+03 0.819E+01 -.136E+01 0.389E+02 -.929E-04 -.324E-02 -.306E-02 0.235E+02 0.379E+02 0.580E+03 -.167E+02 -.485E+02 -.554E+03 -.678E+01 0.105E+02 -.266E+02 0.268E-03 -.377E-02 -.593E-02 -.208E+02 -.221E+02 0.229E+03 0.126E+02 0.234E+02 -.268E+03 0.819E+01 -.136E+01 0.389E+02 -.281E-04 -.300E-02 -.321E-02 0.235E+02 0.379E+02 0.580E+03 -.167E+02 -.485E+02 -.554E+03 -.678E+01 0.105E+02 -.266E+02 -.155E-03 -.291E-02 -.572E-02 -.344E+02 0.303E+02 0.621E+02 0.720E+02 -.435E+02 -.450E+02 -.376E+02 0.131E+02 -.171E+02 -.524E-02 0.444E-02 -.699E-02 0.515E+02 -.587E+02 0.781E+03 -.775E+02 0.698E+02 -.774E+03 0.259E+02 -.111E+02 -.721E+01 0.137E-02 0.142E-02 0.113E-02 -.344E+02 0.303E+02 0.621E+02 0.720E+02 -.435E+02 -.450E+02 -.376E+02 0.131E+02 -.171E+02 -.508E-02 0.414E-02 -.687E-02 0.516E+02 -.587E+02 0.781E+03 -.775E+02 0.698E+02 -.774E+03 0.259E+02 -.111E+02 -.721E+01 0.107E-02 0.306E-03 0.109E-02 0.484E+02 -.239E+02 0.190E+03 -.691E+02 0.394E+02 -.163E+03 0.207E+02 -.155E+02 -.279E+02 -.153E-02 -.193E-02 -.355E-02 -.517E+02 -.644E+01 0.503E+03 0.366E+02 -.898E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.789E-03 -.449E-03 -.851E-02 0.484E+02 -.239E+02 0.190E+03 -.691E+02 0.394E+02 -.163E+03 0.207E+02 -.155E+02 -.279E+02 -.156E-02 -.164E-02 -.304E-02 -.517E+02 -.644E+01 0.503E+03 0.366E+02 -.898E+01 -.478E+03 0.151E+02 0.154E+02 -.245E+02 -.105E-02 -.378E-03 -.872E-02 0.836E+01 -.213E+01 -.748E+03 -.250E+02 0.324E+01 0.775E+03 0.167E+02 -.108E+01 -.270E+02 -.957E-03 0.136E-02 -.350E-02 0.877E+01 0.385E+01 -.108E+04 -.256E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.267E+02 0.997E-03 0.929E-03 -.320E-02 0.836E+01 -.213E+01 -.748E+03 -.250E+02 0.324E+01 0.775E+03 0.167E+02 -.108E+01 -.270E+02 -.955E-03 0.138E-02 -.352E-02 0.877E+01 0.385E+01 -.108E+04 -.256E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.267E+02 0.997E-03 0.938E-03 -.318E-02 0.604E+01 0.300E+01 -.811E+03 0.809E+01 -.114E+01 0.839E+03 -.141E+02 -.183E+01 -.281E+02 0.125E-02 0.287E-02 -.183E-02 -.292E+02 0.145E+02 -.105E+04 0.658E+02 -.620E+01 0.106E+04 -.366E+02 -.828E+01 -.631E+01 0.623E-02 -.721E-04 -.255E-02 0.604E+01 0.300E+01 -.811E+03 0.809E+01 -.114E+01 0.839E+03 -.141E+02 -.183E+01 -.281E+02 0.125E-02 0.284E-02 -.181E-02 -.292E+02 0.145E+02 -.105E+04 0.658E+02 -.620E+01 0.106E+04 -.366E+02 -.828E+01 -.631E+01 0.623E-02 -.788E-04 -.256E-02 -.112E+02 -.410E+02 -.109E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.804E+01 0.383E+02 0.278E-03 -.356E-02 -.108E-02 0.697E+01 -.286E+01 -.432E+03 -.641E+01 0.117E+02 0.460E+03 -.550E+00 -.881E+01 -.273E+02 0.551E-02 0.536E-03 0.111E-02 -.112E+02 -.410E+02 -.109E+04 0.241E+02 0.490E+02 0.105E+04 -.129E+02 -.804E+01 0.383E+02 0.279E-03 -.357E-02 -.107E-02 0.697E+01 -.286E+01 -.432E+03 -.641E+01 0.117E+02 0.460E+03 -.550E+00 -.881E+01 -.273E+02 0.552E-02 0.486E-03 0.106E-02 0.138E+02 -.437E+02 -.289E+02 -.162E+02 0.492E+02 0.346E+02 0.245E+01 -.544E+01 -.569E+01 0.563E-04 -.448E-04 -.219E-03 0.297E+01 0.173E+02 0.173E+03 -.111E+01 -.204E+02 -.178E+03 -.185E+01 0.306E+01 0.490E+01 0.296E-03 -.358E-03 -.964E-03 0.138E+02 -.437E+02 -.289E+02 -.162E+02 0.492E+02 0.346E+02 0.245E+01 -.544E+01 -.569E+01 0.580E-04 -.314E-04 -.245E-03 0.297E+01 0.173E+02 0.173E+03 -.111E+01 -.204E+02 -.178E+03 -.185E+01 0.306E+01 0.490E+01 0.166E-03 -.193E-03 -.901E-03 -.456E+02 0.328E+02 -.259E+01 0.511E+02 -.377E+02 0.597E+01 -.557E+01 0.494E+01 -.336E+01 -.422E-04 -.651E-04 -.528E-03 0.371E+02 -.215E+02 0.128E+03 -.420E+02 0.265E+02 -.130E+03 0.484E+01 -.492E+01 0.186E+01 -.204E-03 0.133E-03 -.854E-03 -.456E+02 0.328E+02 -.259E+01 0.511E+02 -.377E+02 0.597E+01 -.557E+01 0.494E+01 -.336E+01 -.272E-04 -.229E-04 -.543E-03 0.371E+02 -.215E+02 0.128E+03 -.420E+02 0.265E+02 -.130E+03 0.484E+01 -.492E+01 0.186E+01 -.298E-03 0.362E-03 -.906E-03 0.539E+02 0.446E+02 0.581E+02 -.597E+02 -.494E+02 -.616E+02 0.584E+01 0.477E+01 0.348E+01 -.347E-03 0.227E-03 -.806E-03 -.377E+02 -.219E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.636E+01 -.354E+01 -.700E+00 -.458E-04 0.106E-03 -.533E-03 0.539E+02 0.446E+02 0.581E+02 -.597E+02 -.494E+02 -.616E+02 0.584E+01 0.477E+01 0.348E+01 -.324E-03 0.167E-03 -.797E-03 -.377E+02 -.219E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.636E+01 -.354E+01 -.700E+00 -.185E-03 -.854E-04 -.490E-03 0.329E+02 -.632E+02 0.944E+01 -.361E+02 0.709E+02 -.895E+01 0.318E+01 -.761E+01 -.460E+00 -.180E-03 0.180E-03 -.706E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.880E+00 0.591E+01 0.447E+01 -.134E-04 0.585E-04 -.390E-03 0.329E+02 -.632E+02 0.944E+01 -.361E+02 0.709E+02 -.895E+01 0.318E+01 -.761E+01 -.460E+00 -.163E-03 0.144E-03 -.665E-03 -.120E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.880E+00 0.591E+01 0.447E+01 -.820E-04 -.223E-03 -.413E-03 -.672E+02 -.692E+01 0.629E+02 0.748E+02 0.673E+01 -.649E+02 -.761E+01 0.167E+00 0.200E+01 -.137E-03 -.888E-04 -.840E-03 -.230E+01 -.289E+01 0.158E+03 -.595E+00 0.342E+01 -.163E+03 0.290E+01 -.514E+00 0.462E+01 -.373E-04 -.986E-04 -.759E-03 -.672E+02 -.692E+01 0.629E+02 0.748E+02 0.673E+01 -.649E+02 -.761E+01 0.167E+00 0.200E+01 -.121E-03 -.326E-04 -.748E-03 -.230E+01 -.289E+01 0.158E+03 -.595E+00 0.342E+01 -.163E+03 0.290E+01 -.514E+00 0.462E+01 -.157E-03 -.844E-04 -.869E-03 0.301E+02 0.347E+02 0.833E+02 -.326E+02 -.392E+02 -.873E+02 0.241E+01 0.451E+01 0.404E+01 -.101E-05 -.185E-03 -.930E-03 -.608E+02 -.387E+02 0.107E+03 0.676E+02 0.430E+02 -.108E+03 -.678E+01 -.423E+01 0.118E+01 0.814E-04 -.170E-04 -.971E-03 0.301E+02 0.347E+02 0.833E+02 -.326E+02 -.392E+02 -.873E+02 0.241E+01 0.451E+01 0.404E+01 -.772E-05 -.128E-03 -.771E-03 -.608E+02 -.387E+02 0.107E+03 0.676E+02 0.430E+02 -.108E+03 -.678E+01 -.423E+01 0.118E+01 0.532E-04 -.609E-04 -.101E-02 0.487E+01 -.171E+02 -.459E+02 -.617E+01 0.210E+02 0.407E+02 0.130E+01 -.395E+01 0.524E+01 0.270E-06 -.169E-03 -.186E-04 0.153E+02 0.682E+02 -.159E+03 -.161E+02 -.758E+02 0.157E+03 0.795E+00 0.761E+01 0.158E+01 -.256E-04 0.930E-04 -.326E-03 0.487E+01 -.171E+02 -.459E+02 -.617E+01 0.210E+02 0.407E+02 0.130E+01 -.395E+01 0.524E+01 0.512E-06 -.166E-03 -.247E-04 0.153E+02 0.682E+02 -.159E+03 -.161E+02 -.758E+02 0.157E+03 0.795E+00 0.761E+01 0.158E+01 -.255E-04 0.929E-04 -.323E-03 -.482E+02 0.140E+02 -.973E+02 0.542E+02 -.178E+02 0.957E+02 -.597E+01 0.381E+01 0.167E+01 -.102E-03 0.139E-04 -.257E-03 -.497E+02 -.141E+02 -.138E+03 0.555E+02 0.161E+02 0.134E+03 -.583E+01 -.199E+01 0.385E+01 -.229E-03 -.472E-04 -.239E-03 -.482E+02 0.140E+02 -.973E+02 0.542E+02 -.178E+02 0.957E+02 -.597E+01 0.381E+01 0.167E+01 -.101E-03 0.197E-04 -.259E-03 -.497E+02 -.141E+02 -.138E+03 0.555E+02 0.161E+02 0.134E+03 -.583E+01 -.199E+01 0.385E+01 -.229E-03 -.446E-04 -.237E-03 0.418E+02 0.196E+02 -.110E+03 -.473E+02 -.236E+02 0.108E+03 0.551E+01 0.397E+01 0.166E+01 -.105E-03 0.174E-04 -.186E-03 0.710E+02 -.272E+02 -.214E+03 -.782E+02 0.300E+02 0.217E+03 0.718E+01 -.282E+01 -.323E+01 -.270E-04 0.299E-04 -.129E-03 0.418E+02 0.196E+02 -.110E+03 -.473E+02 -.236E+02 0.108E+03 0.551E+01 0.397E+01 0.166E+01 -.105E-03 0.118E-04 -.183E-03 0.710E+02 -.272E+02 -.214E+03 -.782E+02 0.300E+02 0.217E+03 0.718E+01 -.282E+01 -.323E+01 -.269E-04 0.288E-04 -.130E-03 -.335E+01 -.193E+02 -.537E+02 0.444E+01 0.234E+02 0.483E+02 -.108E+01 -.417E+01 0.536E+01 0.959E-04 0.716E-04 0.137E-03 0.687E+01 0.483E+02 -.131E+03 -.862E+01 -.543E+02 0.127E+03 0.174E+01 0.591E+01 0.384E+01 0.224E-03 -.429E-04 -.407E-03 -.335E+01 -.193E+02 -.537E+02 0.444E+01 0.234E+02 0.483E+02 -.108E+01 -.417E+01 0.536E+01 0.966E-04 0.681E-04 0.144E-03 0.687E+01 0.483E+02 -.131E+03 -.862E+01 -.543E+02 0.127E+03 0.174E+01 0.591E+01 0.384E+01 0.224E-03 -.430E-04 -.410E-03 0.632E+02 -.423E+02 -.223E+03 -.694E+02 0.464E+02 0.227E+03 0.624E+01 -.406E+01 -.387E+01 -.165E-03 -.118E-03 0.120E-04 0.387E+02 0.331E+01 -.430E+01 -.452E+02 -.406E+01 -.288E+00 0.654E+01 0.729E+00 0.457E+01 0.609E-04 -.129E-03 -.921E-04 0.632E+02 -.423E+02 -.223E+03 -.694E+02 0.464E+02 0.227E+03 0.624E+01 -.406E+01 -.387E+01 -.165E-03 -.119E-03 0.126E-04 0.387E+02 0.331E+01 -.430E+01 -.452E+02 -.406E+01 -.288E+00 0.654E+01 0.729E+00 0.457E+01 0.635E-04 -.140E-03 -.101E-03 -.400E+02 0.461E+02 -.239E+03 0.440E+02 -.513E+02 0.244E+03 -.398E+01 0.513E+01 -.532E+01 0.581E-04 -.920E-04 -.126E-03 -.323E+02 0.190E+02 -.112E+02 0.386E+02 -.213E+02 0.734E+01 -.628E+01 0.236E+01 0.384E+01 0.130E-04 0.175E-03 0.133E-03 -.400E+02 0.461E+02 -.239E+03 0.440E+02 -.513E+02 0.244E+03 -.398E+01 0.513E+01 -.532E+01 0.581E-04 -.913E-04 -.126E-03 -.323E+02 0.190E+02 -.112E+02 0.386E+02 -.213E+02 0.734E+01 -.628E+01 0.236E+01 0.384E+01 0.122E-04 0.183E-03 0.145E-03 ----------------------------------------------------------------------------------------------- 0.154E+02 0.437E+02 0.939E+02 0.796E-12 0.206E-12 -.107E-11 -.154E+02 -.437E+02 -.938E+02 0.690E-02 -.569E-02 -.125E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13278 -0.11334 15.12337 0.031071 0.034154 -0.012675 3.47246 4.83695 15.12337 0.031071 0.034154 -0.012675 6.89292 9.10137 21.19446 0.021072 0.024660 -0.015880 3.28769 4.15108 21.19446 0.021072 0.024660 -0.015880 3.14723 8.13847 18.86386 -0.013719 -0.023262 -0.007171 3.85682 1.64140 12.59183 -0.008139 -0.011427 -0.012105 6.75247 3.18817 18.86386 -0.013719 -0.023262 -0.007171 0.25159 6.59169 12.59183 -0.008139 -0.011427 -0.012105 0.78745 2.37802 18.70657 0.033865 -0.005889 0.006674 6.40780 7.60846 12.38824 -0.008535 -0.019897 -0.006356 4.39269 7.32831 18.70657 0.033865 -0.005889 0.006674 2.80256 2.65817 12.38824 -0.008535 -0.019897 -0.006356 3.21236 8.79749 20.26785 0.013937 0.003464 0.033349 3.86262 0.57377 11.62254 -0.008122 0.014420 0.021157 6.81759 3.84719 20.26785 0.013937 0.003464 0.033349 0.25739 5.52407 11.62254 -0.008122 0.014420 0.021157 3.04599 9.17497 17.86305 -0.016171 0.021704 0.014331 3.62635 1.01929 14.01834 -0.006154 0.004127 0.028732 6.65122 4.22467 17.86305 -0.016171 0.021704 0.014331 0.02111 5.96958 14.01834 -0.006154 0.004127 0.028732 1.98370 7.20944 18.88500 0.007740 -0.008717 0.023390 5.19745 2.34002 12.69084 -0.015299 -0.004942 -0.001482 5.58894 2.25915 18.88500 0.007740 -0.008717 0.023390 1.59222 7.29032 12.69084 -0.015299 -0.004942 -0.001482 1.28845 0.77772 16.39458 -0.003256 -0.023196 0.015972 5.37521 8.90034 14.32510 0.019961 -0.029585 -0.031615 4.89368 5.72802 16.39458 -0.003256 -0.023196 0.015972 1.76997 3.95005 14.32510 0.019961 -0.029585 -0.031615 2.07557 4.98002 16.84151 0.006831 0.020032 -0.014545 4.84984 4.76234 13.70830 0.013218 0.005551 0.021618 5.68080 0.02973 16.84151 0.006831 0.020032 -0.014545 1.24460 9.71263 13.70830 0.013218 0.005551 0.021618 0.54865 7.81633 15.83020 -0.029182 -0.024054 -0.013458 6.62037 1.92882 14.73311 0.012770 -0.016774 0.034071 4.15388 2.86603 15.83020 -0.029182 -0.024054 -0.013458 3.01513 6.87911 14.73311 0.012770 -0.016774 0.034071 1.17211 0.60952 20.57485 -0.027622 0.005609 -0.007899 1.29483 7.93444 21.93254 0.011402 -0.016854 0.001394 4.77735 5.55982 20.57485 -0.027622 0.005609 -0.007899 4.90007 2.98415 21.93254 0.011402 -0.016854 0.001394 1.68277 5.41006 20.78079 0.006588 0.019789 -0.036720 1.98476 2.72239 22.07609 0.016983 0.013244 0.010681 5.28801 0.45976 20.78079 0.006588 0.019789 -0.036720 5.59000 7.67269 22.07609 0.016983 0.013244 0.010681 3.41249 5.06220 23.14356 -0.006456 0.027678 0.001974 3.21889 3.22501 19.43085 0.009288 0.014952 0.014748 7.01773 0.11191 23.14356 -0.006456 0.027678 0.001974 6.82412 8.17531 19.43085 0.009288 0.014952 0.014748 1.00712 1.40748 17.08540 0.010642 -0.028524 -0.004623 5.69789 8.38552 13.48743 0.012275 0.005887 0.021782 4.61236 6.35777 17.08540 0.010642 -0.028524 -0.004623 2.09266 3.43522 13.48743 0.012275 0.005887 0.021782 1.94916 0.19400 16.82116 -0.022757 0.013563 -0.003782 4.70147 9.59652 14.05180 -0.006933 0.012127 -0.004996 5.55439 5.14429 16.82116 -0.022757 0.013563 -0.003782 1.09623 4.64623 14.05180 -0.006933 0.012127 -0.004996 1.37304 4.43710 16.43137 -0.020596 -0.030889 -0.004702 5.72729 5.23288 13.80014 -0.021887 -0.021014 -0.013645 4.97828 9.38739 16.43137 -0.020596 -0.030889 -0.004702 2.12206 0.28259 13.80014 -0.021887 -0.021014 -0.013645 1.68143 5.87481 16.88512 0.005795 0.026514 -0.009220 4.98325 3.96550 13.12211 0.012933 0.015086 0.012493 5.28666 0.92452 16.88512 0.005795 0.026514 -0.009220 1.37802 8.91579 13.12211 0.012933 0.015086 0.012493 1.50350 7.79220 15.57390 0.011313 0.002555 -0.009527 6.06533 2.04290 13.85012 -0.004789 0.005554 -0.022680 5.10873 2.84191 15.57390 0.011313 0.002555 -0.009527 2.46010 6.99319 13.85012 -0.004789 0.005554 -0.022680 0.19123 7.10818 15.17924 -0.016287 0.014630 0.003849 0.23254 2.44520 14.58018 -0.000715 -0.007935 -0.006822 3.79647 2.15789 15.17924 -0.016287 0.014630 0.003849 3.83777 7.39550 14.58018 -0.000715 -0.007935 -0.006822 0.98246 1.20946 19.77401 -0.012676 -0.024434 0.023609 1.20231 6.97143 21.72078 0.004093 0.034732 -0.038080 4.58770 6.15975 19.77401 -0.012676 -0.024434 0.023609 4.80754 2.02113 21.72078 0.004093 0.034732 -0.038080 1.99176 0.08378 20.33531 -0.023316 -0.000208 0.019263 2.09743 8.19643 21.38901 -0.007667 0.004851 -0.019676 5.59699 5.03408 20.33531 -0.023316 -0.000208 0.019263 5.70266 3.24614 21.38901 -0.007667 0.004851 -0.019676 0.88802 4.84015 20.52753 -0.009202 -0.003599 0.032234 1.14382 3.04272 22.44293 0.000096 0.027331 -0.006144 4.49325 -0.11014 20.52753 -0.009202 -0.003599 0.032234 4.74906 7.99302 22.44293 0.000096 0.027331 -0.006144 1.83639 6.02463 19.98783 0.016861 -0.030996 -0.000385 1.72412 1.91173 21.54337 0.009991 -0.012996 -0.034128 5.44163 1.07433 19.98783 0.016861 -0.030996 -0.000385 5.32936 6.86203 21.54337 0.009991 -0.012996 -0.034128 2.69132 5.51592 23.61365 -0.002120 -0.009996 -0.020118 2.41945 3.13060 18.86347 -0.011371 -0.006615 0.008499 6.29655 0.56562 23.61365 -0.002120 -0.009996 -0.020118 6.02469 8.08090 18.86347 -0.011371 -0.006615 0.008499 0.24788 -0.47589 23.78351 0.002402 -0.010151 -0.007789 0.41548 7.87123 18.93370 0.011845 -0.000257 0.016404 3.85312 4.47440 23.78351 0.002402 -0.010151 -0.007789 4.02071 2.92093 18.93370 0.011845 -0.000257 0.016404 ----------------------------------------------------------------------------------- total drift: -0.000867 -0.002108 0.005073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5806588181 eV energy without entropy= -504.5656649004 energy(sigma->0) = -504.57316186 d Force = 0.1638580E-02[ 0.126E-02, 0.201E-02] d Energy = 0.1645844E-02-0.726E-05 d Force =-0.9722133E+01[-0.972E+01,-0.973E+01] d Ewald =-0.9722132E+01-0.396E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001646 1 .order -0.001639 -0.002014 -0.001263 (g-gl).g = 0.744E-02 g.g = 0.743E-02 gl.gl = 0.764E-02 g(Force) = 0.743E-02 g(Stress)= 0.000E+00 ortho = 0.323E-04 gamma = 0.97421 trial = 0.27010 opt step = 0.72402 (harmonic = 0.72402) maximal distance =0.00649264 next E = -504.581713 (d E = -0.00270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2878796E-02 (-0.1414903E+00) number of electron 319.9999990 magnetization augmentation part 24.2825008 magnetization free energy = -0.499364447221E+03 energy without entropy= -0.499349749413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2884939E-02 (-0.3167531E-02) number of electron 319.9999990 magnetization augmentation part 24.2761310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 0.9151 free energy = -0.499367332160E+03 energy without entropy= -0.499350828848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9303676E-03 (-0.1442814E-03) number of electron 319.9999990 magnetization augmentation part 24.2984130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 1.0517 0.2840 free energy = -0.499368262527E+03 energy without entropy= -0.499359018436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1214582E-02 (-0.6988749E-04) number of electron 319.9999990 magnetization augmentation part 24.2785990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 1.9780 0.9222 0.2248 free energy = -0.499367047945E+03 energy without entropy= -0.499351147410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3752783E-04 (-0.3617159E-04) number of electron 319.9999990 magnetization augmentation part 24.2826647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 2.2172 0.9333 0.9333 0.2233 free energy = -0.499367010417E+03 energy without entropy= -0.499352226249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9967316E-05 (-0.1502631E-04) number of electron 319.9999990 magnetization augmentation part 24.2816450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.2756 0.9669 0.9669 0.2227 0.3547 free energy = -0.499367020384E+03 energy without entropy= -0.499351967043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4926864E-05 (-0.1902502E-04) number of electron 319.9999990 magnetization augmentation part 24.2817622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.4095 1.1562 1.1562 0.7461 0.2247 0.2199 free energy = -0.499367015458E+03 energy without entropy= -0.499351992196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3163586E-05 (-0.2147550E-05) number of electron 319.9999990 magnetization augmentation part 24.2817622 magnetization free energy = -0.499367012294E+03 energy without entropy= -0.499352090817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5694 2 -41.5694 3 -44.5597 4 -44.5597 5 -99.8192 6 -96.0118 7 -99.8192 8 -96.0115 9 -79.5986 10 -75.7049 11 -79.5986 12 -75.7050 13 -79.8332 14 -75.3136 15 -79.8332 16 -75.3136 17 -79.1364 18 -76.1503 19 -79.1364 20 -76.1502 21 -79.5126 22 -75.9514 23 -79.5126 24 -75.9514 25 -78.3374 26 -77.0565 27 -78.3374 28 -77.0566 29 -78.6371 30 -76.5479 31 -78.6371 32 -76.5479 33 -77.5072 34 -77.3665 35 -77.5072 36 -77.3665 37 -80.5110 38 -80.6239 39 -80.5110 40 -80.6239 41 -80.4627 42 -80.7994 43 -80.4627 44 -80.7994 45 -81.7221 46 -79.7957 47 -81.7221 48 -79.7957 49 -42.2471 50 -39.5453 51 -42.2471 52 -39.5454 53 -42.0674 54 -40.1800 55 -42.0674 56 -40.1800 57 -42.3660 58 -39.8081 59 -42.3660 60 -39.8081 61 -42.3842 62 -39.7311 63 -42.3843 64 -39.7311 65 -41.2064 66 -39.6520 67 -41.2065 68 -39.6520 69 -40.2109 70 -41.1170 71 -40.2109 72 -41.1170 73 -43.3100 74 -44.1516 75 -43.3100 76 -44.1516 77 -43.7400 78 -43.8320 79 -43.7400 80 -43.8320 81 -43.4915 82 -44.9059 83 -43.4915 84 -44.9059 85 -43.3937 86 -43.7700 87 -43.3937 88 -43.7700 89 -45.5861 90 -43.1871 91 -45.5861 92 -43.1871 93 -45.4597 94 -43.0560 95 -45.4597 96 -43.0560 E-fermi : -1.8344 XC(G=0): -4.3131 alpha+bet : -3.1374 Fermi energy: -1.8344303530 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2684 2.00000 2 -28.2516 2.00000 3 -26.3918 2.00000 4 -26.3848 2.00000 5 -25.5871 2.00000 6 -25.5374 2.00000 7 -25.3837 2.00000 8 -25.3493 2.00000 9 -25.1779 2.00000 10 -24.9898 2.00000 11 -24.9156 2.00000 12 -24.8896 2.00000 13 -24.4538 2.00000 14 -24.4501 2.00000 15 -24.4227 2.00000 16 -24.4027 2.00000 17 -24.1096 2.00000 18 -24.0956 2.00000 19 -24.0758 2.00000 20 -24.0733 2.00000 21 -23.9296 2.00000 22 -23.8197 2.00000 23 -23.3896 2.00000 24 -23.3764 2.00000 25 -23.0856 2.00000 26 -23.0692 2.00000 27 -22.1922 2.00000 28 -22.1873 2.00000 29 -21.8342 2.00000 30 -21.8337 2.00000 31 -21.5824 2.00000 32 -21.4975 2.00000 33 -21.2287 2.00000 34 -21.1366 2.00000 35 -20.3380 2.00000 36 -20.2996 2.00000 37 -20.2756 2.00000 38 -20.2393 2.00000 39 -20.1070 2.00000 40 -20.0248 2.00000 41 -14.5965 2.00000 42 -14.2964 2.00000 43 -14.2784 2.00000 44 -14.1682 2.00000 45 -13.6030 2.00000 46 -13.4495 2.00000 47 -13.2620 2.00000 48 -13.1789 2.00000 49 -13.1108 2.00000 50 -12.8340 2.00000 51 -12.7698 2.00000 52 -12.6276 2.00000 53 -12.5318 2.00000 54 -12.4642 2.00000 55 -11.8653 2.00000 56 -11.6808 2.00000 57 -11.5269 2.00000 58 -11.4260 2.00000 59 -11.3683 2.00000 60 -11.3310 2.00000 61 -11.2757 2.00000 62 -11.1709 2.00000 63 -11.0935 2.00000 64 -10.9580 2.00000 65 -10.8218 2.00000 66 -10.7550 2.00000 67 -10.6089 2.00000 68 -10.5605 2.00000 69 -10.4325 2.00000 70 -10.3030 2.00000 71 -10.1851 2.00000 72 -10.0697 2.00000 73 -10.0076 2.00000 74 -9.9606 2.00000 75 -9.9163 2.00000 76 -9.8910 2.00000 77 -9.8721 2.00000 78 -9.7602 2.00000 79 -9.6345 2.00000 80 -9.5738 2.00000 81 -9.5573 2.00000 82 -9.4967 2.00000 83 -9.4124 2.00000 84 -9.3980 2.00000 85 -9.1647 2.00000 86 -8.6688 2.00000 87 -8.6374 2.00000 88 -8.4775 2.00000 89 -8.4727 2.00000 90 -8.3632 2.00000 91 -8.3271 2.00000 92 -8.2705 2.00000 93 -8.2177 2.00000 94 -8.1697 2.00000 95 -8.1438 2.00000 96 -8.1135 2.00000 97 -7.9930 2.00000 98 -7.9598 2.00000 99 -7.8747 2.00000 100 -7.7901 2.00000 101 -7.7792 2.00000 102 -7.7560 2.00000 103 -7.7079 2.00000 104 -7.6977 2.00000 105 -7.6263 2.00000 106 -7.6160 2.00000 107 -7.6046 2.00000 108 -7.5384 2.00000 109 -7.5337 2.00000 110 -7.4823 2.00000 111 -7.4622 2.00000 112 -7.4596 2.00000 113 -7.4404 2.00000 114 -7.2221 2.00000 115 -7.1002 2.00000 116 -6.9494 2.00000 117 -6.7823 2.00000 118 -6.7529 2.00000 119 -6.7073 2.00000 120 -6.6828 2.00000 121 -6.6255 2.00000 122 -6.5862 2.00000 123 -6.5091 2.00000 124 -6.4263 2.00000 125 -6.2731 2.00000 126 -6.0693 2.00000 127 -6.0231 2.00000 128 -5.9497 2.00000 129 -5.8726 2.00000 130 -5.8721 2.00000 131 -5.8360 2.00000 132 -5.7492 2.00000 133 -5.4384 2.00000 134 -5.3643 2.00000 135 -5.2299 2.00000 136 -5.2075 2.00000 137 -5.0110 2.00000 138 -4.9527 2.00000 139 -4.8691 2.00000 140 -4.7189 2.00000 141 -4.5550 2.00000 142 -4.4444 2.00000 143 -4.3954 2.00000 144 -4.3112 2.00000 145 -4.2277 2.00000 146 -4.1682 2.00000 147 -3.9351 2.00000 148 -3.9042 2.00000 149 -3.7739 2.00000 150 -3.7707 2.00000 151 -3.6757 2.00000 152 -3.6725 2.00000 153 -3.4669 2.00000 154 -3.3995 2.00000 155 -2.4750 2.00000 156 -2.3931 2.00000 157 -2.2081 2.00000 158 -2.1190 2.00000 159 -1.9122 1.97216 160 -1.8811 1.81281 161 -1.8262 0.81578 162 -0.6083 0.00000 163 -0.1031 0.00000 164 -0.0369 0.00000 165 0.6415 0.00000 166 1.0046 0.00000 167 1.4444 0.00000 168 1.5451 0.00000 169 1.7160 0.00000 170 1.8298 0.00000 171 2.0485 0.00000 172 2.1639 0.00000 173 2.4028 0.00000 174 2.4821 0.00000 175 2.6687 0.00000 176 2.6830 0.00000 177 2.7959 0.00000 178 2.8933 0.00000 179 3.0069 0.00000 180 3.0923 0.00000 181 3.0962 0.00000 182 3.2061 0.00000 183 3.2084 0.00000 184 3.3610 0.00000 185 3.3812 0.00000 186 3.5159 0.00000 187 3.5273 0.00000 188 3.5983 0.00000 189 3.6424 0.00000 190 3.8055 0.00000 191 3.8138 0.00000 192 4.0139 0.00000 193 4.0440 0.00000 194 4.1548 0.00000 195 4.2100 0.00000 196 4.2434 0.00000 197 4.2989 0.00000 198 4.3843 0.00000 199 4.5027 0.00000 200 4.5534 0.00000 201 4.6419 0.00000 202 4.7333 0.00000 203 4.9230 0.00000 204 4.9240 0.00000 205 4.9836 0.00000 206 5.0436 0.00000 207 5.1062 0.00000 208 5.2205 0.00000 209 5.3374 0.00000 210 5.3505 0.00000 211 5.3809 0.00000 212 5.4017 0.00000 213 5.4879 0.00000 214 5.5943 0.00000 215 5.6004 0.00000 216 5.6365 0.00000 217 5.7031 0.00000 218 5.7202 0.00000 219 5.7919 0.00000 220 5.8463 0.00000 221 5.8598 0.00000 222 5.9420 0.00000 223 5.9478 0.00000 224 5.9844 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2620 2.00000 2 -28.2536 2.00000 3 -26.3899 2.00000 4 -26.3864 2.00000 5 -25.5755 2.00000 6 -25.5507 2.00000 7 -25.3775 2.00000 8 -25.3602 2.00000 9 -25.1346 2.00000 10 -25.0379 2.00000 11 -24.9206 2.00000 12 -24.9081 2.00000 13 -24.5088 2.00000 14 -24.4983 2.00000 15 -24.4170 2.00000 16 -24.4070 2.00000 17 -24.1343 2.00000 18 -24.1269 2.00000 19 -24.0046 2.00000 20 -23.9822 2.00000 21 -23.8824 2.00000 22 -23.8161 2.00000 23 -23.3900 2.00000 24 -23.3833 2.00000 25 -23.0801 2.00000 26 -23.0716 2.00000 27 -22.1887 2.00000 28 -22.1860 2.00000 29 -21.8590 2.00000 30 -21.8575 2.00000 31 -21.5411 2.00000 32 -21.4974 2.00000 33 -21.2016 2.00000 34 -21.1585 2.00000 35 -20.3201 2.00000 36 -20.2983 2.00000 37 -20.2835 2.00000 38 -20.2681 2.00000 39 -20.0795 2.00000 40 -20.0386 2.00000 41 -14.5750 2.00000 42 -14.3929 2.00000 43 -14.2894 2.00000 44 -14.2824 2.00000 45 -13.6004 2.00000 46 -13.5095 2.00000 47 -13.2562 2.00000 48 -13.1993 2.00000 49 -12.9587 2.00000 50 -12.9399 2.00000 51 -12.8380 2.00000 52 -12.7412 2.00000 53 -12.5150 2.00000 54 -12.3376 2.00000 55 -11.8131 2.00000 56 -11.7628 2.00000 57 -11.4690 2.00000 58 -11.4426 2.00000 59 -11.2401 2.00000 60 -11.2115 2.00000 61 -11.1514 2.00000 62 -11.1185 2.00000 63 -11.0172 2.00000 64 -10.9179 2.00000 65 -10.8148 2.00000 66 -10.7144 2.00000 67 -10.6535 2.00000 68 -10.5784 2.00000 69 -10.4560 2.00000 70 -10.3825 2.00000 71 -10.1300 2.00000 72 -10.0357 2.00000 73 -9.9799 2.00000 74 -9.9591 2.00000 75 -9.9441 2.00000 76 -9.8846 2.00000 77 -9.7845 2.00000 78 -9.7610 2.00000 79 -9.7141 2.00000 80 -9.6601 2.00000 81 -9.5199 2.00000 82 -9.4592 2.00000 83 -9.4253 2.00000 84 -9.3631 2.00000 85 -9.1245 2.00000 86 -8.8315 2.00000 87 -8.5997 2.00000 88 -8.4922 2.00000 89 -8.4694 2.00000 90 -8.3862 2.00000 91 -8.3383 2.00000 92 -8.2964 2.00000 93 -8.1984 2.00000 94 -8.1811 2.00000 95 -8.0848 2.00000 96 -8.0615 2.00000 97 -7.9523 2.00000 98 -7.9410 2.00000 99 -7.9088 2.00000 100 -7.8884 2.00000 101 -7.8207 2.00000 102 -7.8159 2.00000 103 -7.7569 2.00000 104 -7.7152 2.00000 105 -7.6971 2.00000 106 -7.5915 2.00000 107 -7.5840 2.00000 108 -7.5527 2.00000 109 -7.5130 2.00000 110 -7.5115 2.00000 111 -7.4454 2.00000 112 -7.4339 2.00000 113 -7.3960 2.00000 114 -7.3397 2.00000 115 -7.0125 2.00000 116 -6.9791 2.00000 117 -6.7806 2.00000 118 -6.7575 2.00000 119 -6.6872 2.00000 120 -6.6568 2.00000 121 -6.6424 2.00000 122 -6.6069 2.00000 123 -6.3920 2.00000 124 -6.3879 2.00000 125 -6.2330 2.00000 126 -6.1142 2.00000 127 -6.0766 2.00000 128 -6.0663 2.00000 129 -5.8739 2.00000 130 -5.8724 2.00000 131 -5.8494 2.00000 132 -5.8450 2.00000 133 -5.4740 2.00000 134 -5.4165 2.00000 135 -5.2141 2.00000 136 -5.1893 2.00000 137 -4.9994 2.00000 138 -4.9759 2.00000 139 -4.8592 2.00000 140 -4.7887 2.00000 141 -4.5168 2.00000 142 -4.4740 2.00000 143 -4.3407 2.00000 144 -4.3010 2.00000 145 -4.2380 2.00000 146 -4.2268 2.00000 147 -3.9258 2.00000 148 -3.9238 2.00000 149 -3.7627 2.00000 150 -3.7501 2.00000 151 -3.6918 2.00000 152 -3.6878 2.00000 153 -3.4403 2.00000 154 -3.4054 2.00000 155 -2.4461 2.00000 156 -2.4061 2.00000 157 -2.1822 2.00000 158 -2.1386 2.00000 159 -1.9105 1.96861 160 -1.8950 1.91340 161 -1.4833 0.00000 162 -0.7267 0.00000 163 -0.0593 0.00000 164 0.2337 0.00000 165 0.4074 0.00000 166 0.8789 0.00000 167 1.1014 0.00000 168 1.4903 0.00000 169 1.5817 0.00000 170 1.8587 0.00000 171 2.1408 0.00000 172 2.3217 0.00000 173 2.4149 0.00000 174 2.5379 0.00000 175 2.6692 0.00000 176 2.7354 0.00000 177 2.8562 0.00000 178 2.8869 0.00000 179 3.1099 0.00000 180 3.1663 0.00000 181 3.2448 0.00000 182 3.2922 0.00000 183 3.3495 0.00000 184 3.3790 0.00000 185 3.4014 0.00000 186 3.4277 0.00000 187 3.5551 0.00000 188 3.6669 0.00000 189 3.7969 0.00000 190 3.8358 0.00000 191 3.8434 0.00000 192 3.9366 0.00000 193 4.0512 0.00000 194 4.1170 0.00000 195 4.1632 0.00000 196 4.3521 0.00000 197 4.4786 0.00000 198 4.4910 0.00000 199 4.5346 0.00000 200 4.5955 0.00000 201 4.6628 0.00000 202 4.7335 0.00000 203 4.7873 0.00000 204 4.8398 0.00000 205 4.8600 0.00000 206 5.0069 0.00000 207 5.0464 0.00000 208 5.1735 0.00000 209 5.1833 0.00000 210 5.2670 0.00000 211 5.3822 0.00000 212 5.4246 0.00000 213 5.4730 0.00000 214 5.4940 0.00000 215 5.5629 0.00000 216 5.6138 0.00000 217 5.6707 0.00000 218 5.7767 0.00000 219 5.8006 0.00000 220 5.8112 0.00000 221 5.9076 0.00000 222 5.9151 0.00000 223 5.9804 0.00000 224 6.0886 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2600 2.00000 2 -28.2600 2.00000 3 -26.3883 2.00000 4 -26.3883 2.00000 5 -25.5592 2.00000 6 -25.5592 2.00000 7 -25.3884 2.00000 8 -25.3884 2.00000 9 -25.0492 2.00000 10 -25.0492 2.00000 11 -24.9214 2.00000 12 -24.9214 2.00000 13 -24.4523 2.00000 14 -24.4523 2.00000 15 -24.4128 2.00000 16 -24.4127 2.00000 17 -24.1035 2.00000 18 -24.1035 2.00000 19 -24.0769 2.00000 20 -24.0769 2.00000 21 -23.8673 2.00000 22 -23.8673 2.00000 23 -23.3833 2.00000 24 -23.3833 2.00000 25 -23.0781 2.00000 26 -23.0781 2.00000 27 -22.1899 2.00000 28 -22.1899 2.00000 29 -21.8346 2.00000 30 -21.8346 2.00000 31 -21.5385 2.00000 32 -21.5385 2.00000 33 -21.1864 2.00000 34 -21.1864 2.00000 35 -20.3148 2.00000 36 -20.3147 2.00000 37 -20.2575 2.00000 38 -20.2574 2.00000 39 -20.0667 2.00000 40 -20.0666 2.00000 41 -14.4380 2.00000 42 -14.4380 2.00000 43 -14.2865 2.00000 44 -14.2865 2.00000 45 -13.3659 2.00000 46 -13.3659 2.00000 47 -13.2827 2.00000 48 -13.2827 2.00000 49 -12.9811 2.00000 50 -12.9811 2.00000 51 -12.7272 2.00000 52 -12.7272 2.00000 53 -12.5761 2.00000 54 -12.5761 2.00000 55 -11.6548 2.00000 56 -11.6548 2.00000 57 -11.5109 2.00000 58 -11.5109 2.00000 59 -11.3202 2.00000 60 -11.3202 2.00000 61 -11.2208 2.00000 62 -11.2208 2.00000 63 -11.0343 2.00000 64 -11.0343 2.00000 65 -10.7677 2.00000 66 -10.7677 2.00000 67 -10.6088 2.00000 68 -10.6088 2.00000 69 -10.5168 2.00000 70 -10.5168 2.00000 71 -10.0816 2.00000 72 -10.0816 2.00000 73 -9.9925 2.00000 74 -9.9925 2.00000 75 -9.8626 2.00000 76 -9.8625 2.00000 77 -9.6694 2.00000 78 -9.6694 2.00000 79 -9.6283 2.00000 80 -9.6283 2.00000 81 -9.5637 2.00000 82 -9.5637 2.00000 83 -9.4655 2.00000 84 -9.4655 2.00000 85 -8.9760 2.00000 86 -8.9760 2.00000 87 -8.5134 2.00000 88 -8.5134 2.00000 89 -8.3937 2.00000 90 -8.3937 2.00000 91 -8.2895 2.00000 92 -8.2895 2.00000 93 -8.2367 2.00000 94 -8.2367 2.00000 95 -8.0808 2.00000 96 -8.0808 2.00000 97 -7.9703 2.00000 98 -7.9703 2.00000 99 -7.8434 2.00000 100 -7.8434 2.00000 101 -7.7765 2.00000 102 -7.7765 2.00000 103 -7.6459 2.00000 104 -7.6459 2.00000 105 -7.5994 2.00000 106 -7.5994 2.00000 107 -7.5587 2.00000 108 -7.5586 2.00000 109 -7.5289 2.00000 110 -7.5289 2.00000 111 -7.4990 2.00000 112 -7.4990 2.00000 113 -7.3445 2.00000 114 -7.3445 2.00000 115 -7.0756 2.00000 116 -7.0756 2.00000 117 -6.8281 2.00000 118 -6.8281 2.00000 119 -6.6454 2.00000 120 -6.6454 2.00000 121 -6.6166 2.00000 122 -6.6166 2.00000 123 -6.4356 2.00000 124 -6.4356 2.00000 125 -6.1271 2.00000 126 -6.1271 2.00000 127 -6.0114 2.00000 128 -6.0114 2.00000 129 -5.8786 2.00000 130 -5.8786 2.00000 131 -5.7928 2.00000 132 -5.7928 2.00000 133 -5.3849 2.00000 134 -5.3849 2.00000 135 -5.2275 2.00000 136 -5.2275 2.00000 137 -4.9801 2.00000 138 -4.9801 2.00000 139 -4.7806 2.00000 140 -4.7806 2.00000 141 -4.4927 2.00000 142 -4.4927 2.00000 143 -4.3467 2.00000 144 -4.3467 2.00000 145 -4.2345 2.00000 146 -4.2345 2.00000 147 -3.9210 2.00000 148 -3.9209 2.00000 149 -3.7433 2.00000 150 -3.7432 2.00000 151 -3.7071 2.00000 152 -3.7070 2.00000 153 -3.4277 2.00000 154 -3.4277 2.00000 155 -2.4285 2.00000 156 -2.4284 2.00000 157 -2.1635 2.00000 158 -2.1635 2.00000 159 -1.8999 1.93577 160 -1.8998 1.93552 161 -1.4278 0.00000 162 -1.4278 0.00000 163 0.3041 0.00000 164 0.3041 0.00000 165 1.0575 0.00000 166 1.0575 0.00000 167 1.1268 0.00000 168 1.1268 0.00000 169 1.6365 0.00000 170 1.6365 0.00000 171 1.9522 0.00000 172 1.9522 0.00000 173 2.4298 0.00000 174 2.4298 0.00000 175 2.7801 0.00000 176 2.7801 0.00000 177 2.9360 0.00000 178 2.9360 0.00000 179 3.1500 0.00000 180 3.1500 0.00000 181 3.1957 0.00000 182 3.1957 0.00000 183 3.2973 0.00000 184 3.2973 0.00000 185 3.4135 0.00000 186 3.4135 0.00000 187 3.6221 0.00000 188 3.6221 0.00000 189 3.7409 0.00000 190 3.7410 0.00000 191 3.9665 0.00000 192 3.9665 0.00000 193 4.2398 0.00000 194 4.2398 0.00000 195 4.2845 0.00000 196 4.2845 0.00000 197 4.3928 0.00000 198 4.3928 0.00000 199 4.4454 0.00000 200 4.4454 0.00000 201 4.7168 0.00000 202 4.7169 0.00000 203 4.7891 0.00000 204 4.7892 0.00000 205 4.9415 0.00000 206 4.9415 0.00000 207 5.0194 0.00000 208 5.0194 0.00000 209 5.1115 0.00000 210 5.1115 0.00000 211 5.3065 0.00000 212 5.3065 0.00000 213 5.4379 0.00000 214 5.4379 0.00000 215 5.6289 0.00000 216 5.6290 0.00000 217 5.6962 0.00000 218 5.6962 0.00000 219 5.7100 0.00000 220 5.7100 0.00000 221 5.8457 0.00000 222 5.8458 0.00000 223 5.9222 0.00000 224 5.9223 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2588 2.00000 2 -28.2568 2.00000 3 -26.3884 2.00000 4 -26.3879 2.00000 5 -25.5690 2.00000 6 -25.5432 2.00000 7 -25.3943 2.00000 8 -25.3938 2.00000 9 -25.0469 2.00000 10 -25.0420 2.00000 11 -24.9490 2.00000 12 -24.9193 2.00000 13 -24.5129 2.00000 14 -24.5084 2.00000 15 -24.4124 2.00000 16 -24.4116 2.00000 17 -24.1338 2.00000 18 -24.1267 2.00000 19 -24.0150 2.00000 20 -23.9602 2.00000 21 -23.8841 2.00000 22 -23.8200 2.00000 23 -23.3868 2.00000 24 -23.3862 2.00000 25 -23.0833 2.00000 26 -23.0688 2.00000 27 -22.1879 2.00000 28 -22.1870 2.00000 29 -21.8653 2.00000 30 -21.8550 2.00000 31 -21.5333 2.00000 32 -21.4945 2.00000 33 -21.2125 2.00000 34 -21.1543 2.00000 35 -20.3194 2.00000 36 -20.3040 2.00000 37 -20.2778 2.00000 38 -20.2702 2.00000 39 -20.0773 2.00000 40 -20.0394 2.00000 41 -14.5349 2.00000 42 -14.4671 2.00000 43 -14.2921 2.00000 44 -14.2810 2.00000 45 -13.5316 2.00000 46 -13.3610 2.00000 47 -13.2725 2.00000 48 -13.2640 2.00000 49 -13.0338 2.00000 50 -12.9977 2.00000 51 -12.8210 2.00000 52 -12.7633 2.00000 53 -12.5343 2.00000 54 -12.3927 2.00000 55 -11.6751 2.00000 56 -11.6065 2.00000 57 -11.5122 2.00000 58 -11.5090 2.00000 59 -11.3175 2.00000 60 -11.2017 2.00000 61 -11.1555 2.00000 62 -11.1117 2.00000 63 -10.9635 2.00000 64 -10.9568 2.00000 65 -10.8103 2.00000 66 -10.7268 2.00000 67 -10.6920 2.00000 68 -10.5760 2.00000 69 -10.4780 2.00000 70 -10.4256 2.00000 71 -10.0556 2.00000 72 -10.0209 2.00000 73 -9.9748 2.00000 74 -9.9525 2.00000 75 -9.9203 2.00000 76 -9.8981 2.00000 77 -9.7857 2.00000 78 -9.7049 2.00000 79 -9.7006 2.00000 80 -9.5894 2.00000 81 -9.5734 2.00000 82 -9.5006 2.00000 83 -9.4488 2.00000 84 -9.3770 2.00000 85 -9.0415 2.00000 86 -9.0392 2.00000 87 -8.6018 2.00000 88 -8.4913 2.00000 89 -8.4221 2.00000 90 -8.3975 2.00000 91 -8.3828 2.00000 92 -8.2913 2.00000 93 -8.1659 2.00000 94 -8.1418 2.00000 95 -8.1317 2.00000 96 -8.0406 2.00000 97 -7.9950 2.00000 98 -7.9584 2.00000 99 -7.9121 2.00000 100 -7.8753 2.00000 101 -7.7917 2.00000 102 -7.7500 2.00000 103 -7.6917 2.00000 104 -7.6742 2.00000 105 -7.6172 2.00000 106 -7.6096 2.00000 107 -7.5646 2.00000 108 -7.5575 2.00000 109 -7.5223 2.00000 110 -7.5031 2.00000 111 -7.4610 2.00000 112 -7.4413 2.00000 113 -7.3954 2.00000 114 -7.3467 2.00000 115 -7.1209 2.00000 116 -7.0592 2.00000 117 -6.8570 2.00000 118 -6.7753 2.00000 119 -6.6518 2.00000 120 -6.6474 2.00000 121 -6.6152 2.00000 122 -6.5569 2.00000 123 -6.4558 2.00000 124 -6.2799 2.00000 125 -6.2057 2.00000 126 -6.1545 2.00000 127 -6.1148 2.00000 128 -6.0685 2.00000 129 -5.8901 2.00000 130 -5.8729 2.00000 131 -5.8444 2.00000 132 -5.8353 2.00000 133 -5.5007 2.00000 134 -5.3717 2.00000 135 -5.1932 2.00000 136 -5.1892 2.00000 137 -4.9878 2.00000 138 -4.9724 2.00000 139 -4.8497 2.00000 140 -4.8210 2.00000 141 -4.5199 2.00000 142 -4.4655 2.00000 143 -4.3596 2.00000 144 -4.3062 2.00000 145 -4.2365 2.00000 146 -4.2099 2.00000 147 -3.9320 2.00000 148 -3.9132 2.00000 149 -3.7833 2.00000 150 -3.7326 2.00000 151 -3.7188 2.00000 152 -3.6831 2.00000 153 -3.4269 2.00000 154 -3.4067 2.00000 155 -2.4636 2.00000 156 -2.3996 2.00000 157 -2.1825 2.00000 158 -2.1302 2.00000 159 -1.9013 1.94139 160 -1.9011 1.94058 161 -1.1774 0.00000 162 -1.1188 0.00000 163 -0.1571 0.00000 164 0.0134 0.00000 165 0.7626 0.00000 166 0.9714 0.00000 167 1.2980 0.00000 168 1.5771 0.00000 169 1.7769 0.00000 170 1.8676 0.00000 171 1.9995 0.00000 172 2.0540 0.00000 173 2.5198 0.00000 174 2.5267 0.00000 175 2.6016 0.00000 176 2.7495 0.00000 177 2.8079 0.00000 178 2.8713 0.00000 179 3.0262 0.00000 180 3.0662 0.00000 181 3.2306 0.00000 182 3.2811 0.00000 183 3.3235 0.00000 184 3.3842 0.00000 185 3.4147 0.00000 186 3.4351 0.00000 187 3.5709 0.00000 188 3.6232 0.00000 189 3.6820 0.00000 190 3.7510 0.00000 191 3.8687 0.00000 192 3.9011 0.00000 193 4.0582 0.00000 194 4.2059 0.00000 195 4.3076 0.00000 196 4.3245 0.00000 197 4.4114 0.00000 198 4.4870 0.00000 199 4.5321 0.00000 200 4.5476 0.00000 201 4.7193 0.00000 202 4.8015 0.00000 203 4.8276 0.00000 204 4.9185 0.00000 205 4.9702 0.00000 206 5.0223 0.00000 207 5.0571 0.00000 208 5.1105 0.00000 209 5.2425 0.00000 210 5.2773 0.00000 211 5.3528 0.00000 212 5.3759 0.00000 213 5.4924 0.00000 214 5.4968 0.00000 215 5.5453 0.00000 216 5.6052 0.00000 217 5.6636 0.00000 218 5.6795 0.00000 219 5.7483 0.00000 220 5.7933 0.00000 221 5.8136 0.00000 222 5.8857 0.00000 223 5.9335 0.00000 224 5.9613 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.003 0.023 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.349 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.003 10.348 0.000 -0.001 14.567 0.000 -0.002 0.006 0.023 0.000 10.349 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.041 0.003 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.016 0.020 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.001 -0.000 0.001 -0.000 -0.011 -0.040 0.001 0.005 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.010 0.024 -0.002 0.005 -0.009 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.019 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.001 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.020 -0.001 -0.011 -0.010 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289280 Edisp (eV): -5.21470 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78733.36193 78914.67358-85424.08989 -316.28812 563.73152 109.41507 Hartree 83551.08686 83805.15379-77847.76797 -124.04200 263.94731 86.97767 E(xc) -1469.91262 -1470.20018 -1472.67554 -1.06779 1.60112 0.18229 Local ************************158932.47643 391.70911 -753.76358 -197.64062 n-local -844.15393 -838.20060 -852.55518 -1.97276 2.18740 0.64724 augment 206.64429 210.91299 218.35784 3.09687 -4.88411 0.20428 Kinetic 6061.38716 6109.21950 6235.58554 48.23456 -72.21798 0.77080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68018 -6.74301 -5.83071 0.03335 0.16609 -0.06223 ------------------------------------------------------------------------------------- Total 2.54066 -3.54025 -3.76082 -0.29678 0.76777 0.49451 in kB 2.19310 -3.05595 -3.24635 -0.25618 0.66274 0.42686 external pressure = -1.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.371E+01 -.950E+00 0.148E+03 -.285E+01 0.112E+01 -.149E+03 -.858E+00 -.140E+00 0.137E+01 0.242E-03 0.162E-04 0.814E-03 0.371E+01 -.950E+00 0.148E+03 -.285E+01 0.112E+01 -.149E+03 -.858E+00 -.140E+00 0.137E+01 0.191E-03 0.333E-03 0.835E-03 0.308E+01 -.250E+01 -.279E+03 -.334E+01 0.196E+01 0.278E+03 0.262E+00 0.575E+00 0.126E+01 0.176E-03 -.171E-04 0.182E-02 0.308E+01 -.250E+01 -.279E+03 -.334E+01 0.196E+01 0.278E+03 0.262E+00 0.575E+00 0.126E+01 0.175E-03 -.949E-05 0.182E-02 -.483E+01 -.123E+02 -.289E+03 0.380E+01 0.138E+02 0.284E+03 0.100E+01 -.141E+01 0.534E+01 -.113E-02 -.615E-03 0.883E-02 0.552E+01 0.720E+01 0.993E+03 -.696E+01 -.957E+01 -.999E+03 0.140E+01 0.237E+01 0.623E+01 0.461E-03 0.102E-03 0.216E-02 -.483E+01 -.123E+02 -.289E+03 0.380E+01 0.138E+02 0.284E+03 0.100E+01 -.141E+01 0.534E+01 -.112E-02 -.542E-03 0.889E-02 0.552E+01 0.720E+01 0.993E+03 -.696E+01 -.957E+01 -.999E+03 0.140E+01 0.237E+01 0.623E+01 0.402E-03 0.461E-04 0.168E-02 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.196E+03 -.354E+02 0.213E+02 0.839E+01 0.725E-03 -.539E-03 0.782E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.147E+02 -.274E-02 -.810E-03 -.591E-03 -.186E+03 0.109E+03 -.205E+03 0.222E+03 -.130E+03 0.196E+03 -.354E+02 0.213E+02 0.839E+01 0.733E-03 -.568E-03 0.773E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.147E+02 -.395E-02 0.134E-02 -.883E-03 -.333E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.857E+03 -.352E+01 -.131E+02 -.318E+02 0.116E-02 0.357E-04 0.681E-02 -.192E+01 0.221E+03 0.127E+04 0.221E+01 -.260E+03 -.131E+04 -.296E+00 0.391E+02 0.369E+02 -.247E-03 -.470E-02 -.121E-02 -.333E+02 -.101E+03 -.825E+03 0.368E+02 0.114E+03 0.857E+03 -.352E+01 -.131E+02 -.318E+02 0.116E-02 0.743E-04 0.682E-02 -.192E+01 0.221E+03 0.127E+04 0.221E+01 -.260E+03 -.131E+04 -.296E+00 0.391E+02 0.369E+02 -.437E-03 -.244E-02 0.898E-03 0.560E+01 -.185E+03 0.845E+02 -.695E+01 0.221E+03 -.119E+03 0.134E+01 -.360E+02 0.350E+02 0.450E-03 0.878E-03 0.851E-02 0.571E+02 0.110E+03 0.501E+03 -.628E+02 -.124E+03 -.471E+03 0.564E+01 0.140E+02 -.297E+02 -.102E-02 -.170E-02 0.858E-02 0.560E+01 -.185E+03 0.845E+02 -.695E+01 0.221E+03 -.119E+03 0.134E+01 -.360E+02 0.350E+02 0.489E-03 0.107E-02 0.851E-02 0.571E+02 0.110E+03 0.501E+03 -.628E+02 -.124E+03 -.471E+03 0.564E+01 0.140E+02 -.297E+02 -.767E-03 -.731E-03 0.707E-02 0.176E+03 0.146E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.272E+02 0.487E+01 0.247E-02 0.322E-02 0.884E-02 -.245E+03 -.940E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.355E+02 -.184E+02 0.680E+01 -.286E-02 -.204E-03 -.800E-03 0.176E+03 0.146E+03 -.261E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.272E+02 0.487E+01 0.249E-02 0.324E-02 0.895E-02 -.245E+03 -.940E+02 0.103E+04 0.281E+03 0.112E+03 -.104E+04 -.355E+02 -.184E+02 0.680E+01 -.458E-02 -.132E-02 -.936E-03 -.205E+02 -.222E+02 0.229E+03 0.124E+02 0.236E+02 -.268E+03 0.814E+01 -.140E+01 0.389E+02 -.671E-03 -.309E-02 0.571E-02 0.236E+02 0.380E+02 0.580E+03 -.169E+02 -.487E+02 -.554E+03 -.670E+01 0.107E+02 -.266E+02 -.108E-03 -.360E-02 0.141E-02 -.205E+02 -.222E+02 0.229E+03 0.124E+02 0.236E+02 -.268E+03 0.814E+01 -.140E+01 0.389E+02 -.550E-03 -.275E-02 0.549E-02 0.236E+02 0.380E+02 0.580E+03 -.169E+02 -.487E+02 -.554E+03 -.670E+01 0.107E+02 -.266E+02 -.857E-03 -.216E-02 0.162E-02 -.345E+02 0.302E+02 0.621E+02 0.721E+02 -.432E+02 -.449E+02 -.375E+02 0.130E+02 -.172E+02 -.485E-02 0.447E-02 0.212E-02 0.516E+02 -.585E+02 0.781E+03 -.776E+02 0.695E+02 -.773E+03 0.260E+02 -.111E+02 -.731E+01 0.151E-02 0.252E-02 0.673E-02 -.345E+02 0.302E+02 0.621E+02 0.721E+02 -.432E+02 -.449E+02 -.375E+02 0.130E+02 -.172E+02 -.469E-02 0.406E-02 0.227E-02 0.516E+02 -.585E+02 0.781E+03 -.776E+02 0.695E+02 -.773E+03 0.260E+02 -.111E+02 -.731E+01 0.861E-03 0.692E-03 0.674E-02 0.485E+02 -.240E+02 0.190E+03 -.692E+02 0.395E+02 -.162E+03 0.207E+02 -.155E+02 -.279E+02 -.124E-02 -.190E-02 0.486E-02 -.518E+02 -.642E+01 0.503E+03 0.368E+02 -.902E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 -.132E-03 -.542E-03 -.101E-03 0.485E+02 -.240E+02 0.190E+03 -.692E+02 0.395E+02 -.162E+03 0.207E+02 -.155E+02 -.279E+02 -.119E-02 -.146E-02 0.562E-02 -.518E+02 -.642E+01 0.503E+03 0.368E+02 -.902E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 -.709E-03 -.488E-03 -.797E-03 0.826E+01 -.203E+01 -.748E+03 -.249E+02 0.310E+01 0.775E+03 0.166E+02 -.108E+01 -.270E+02 -.940E-03 0.131E-02 0.506E-02 0.865E+01 0.376E+01 -.108E+04 -.255E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.267E+02 0.139E-02 0.657E-03 0.288E-02 0.826E+01 -.203E+01 -.748E+03 -.249E+02 0.310E+01 0.775E+03 0.166E+02 -.108E+01 -.270E+02 -.938E-03 0.133E-02 0.504E-02 0.865E+01 0.376E+01 -.108E+04 -.255E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.267E+02 0.140E-02 0.667E-03 0.289E-02 0.599E+01 0.315E+01 -.811E+03 0.812E+01 -.134E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 0.108E-02 0.273E-02 0.641E-02 -.290E+02 0.150E+02 -.105E+04 0.656E+02 -.687E+01 0.106E+04 -.366E+02 -.811E+01 -.643E+01 0.494E-02 0.422E-03 0.292E-02 0.599E+01 0.315E+01 -.811E+03 0.812E+01 -.134E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 0.108E-02 0.271E-02 0.643E-02 -.290E+02 0.150E+02 -.105E+04 0.656E+02 -.687E+01 0.106E+04 -.366E+02 -.811E+01 -.643E+01 0.494E-02 0.415E-03 0.291E-02 -.113E+02 -.410E+02 -.109E+04 0.242E+02 0.490E+02 0.105E+04 -.129E+02 -.796E+01 0.382E+02 -.869E-03 -.301E-02 0.213E-02 0.740E+01 -.300E+01 -.433E+03 -.693E+01 0.118E+02 0.460E+03 -.510E+00 -.883E+01 -.273E+02 0.502E-02 0.570E-03 0.101E-01 -.113E+02 -.410E+02 -.109E+04 0.242E+02 0.490E+02 0.105E+04 -.129E+02 -.796E+01 0.382E+02 -.869E-03 -.301E-02 0.213E-02 0.740E+01 -.300E+01 -.433E+03 -.693E+01 0.118E+02 0.460E+03 -.510E+00 -.883E+01 -.273E+02 0.503E-02 0.521E-03 0.999E-02 0.140E+02 -.435E+02 -.289E+02 -.164E+02 0.489E+02 0.345E+02 0.246E+01 -.541E+01 -.568E+01 -.657E-05 -.607E-04 0.126E-02 0.291E+01 0.170E+02 0.173E+03 -.107E+01 -.201E+02 -.178E+03 -.185E+01 0.303E+01 0.487E+01 -.488E-04 -.130E-03 0.263E-03 0.140E+02 -.435E+02 -.289E+02 -.164E+02 0.489E+02 0.345E+02 0.246E+01 -.541E+01 -.568E+01 -.751E-07 -.401E-04 0.122E-02 0.292E+01 0.170E+02 0.173E+03 -.107E+01 -.201E+02 -.178E+03 -.185E+01 0.303E+01 0.487E+01 -.274E-03 0.180E-03 0.363E-03 -.456E+02 0.328E+02 -.280E+01 0.512E+02 -.377E+02 0.621E+01 -.558E+01 0.494E+01 -.338E+01 -.103E-03 -.521E-04 0.963E-03 0.370E+02 -.216E+02 0.128E+03 -.418E+02 0.266E+02 -.130E+03 0.483E+01 -.493E+01 0.187E+01 -.119E-03 -.769E-04 0.380E-03 -.456E+02 0.328E+02 -.280E+01 0.512E+02 -.377E+02 0.621E+01 -.558E+01 0.494E+01 -.338E+01 -.796E-04 0.456E-05 0.939E-03 0.370E+02 -.216E+02 0.128E+03 -.418E+02 0.266E+02 -.130E+03 0.483E+01 -.493E+01 0.187E+01 -.268E-03 0.278E-03 0.254E-03 0.537E+02 0.449E+02 0.580E+02 -.595E+02 -.497E+02 -.615E+02 0.583E+01 0.480E+01 0.347E+01 -.132E-03 0.359E-03 0.742E-03 -.378E+02 -.220E+02 0.116E+03 0.443E+02 0.256E+02 -.115E+03 -.639E+01 -.355E+01 -.696E+00 0.156E-04 0.178E-03 0.476E-03 0.537E+02 0.449E+02 0.580E+02 -.595E+02 -.497E+02 -.615E+02 0.583E+01 0.480E+01 0.347E+01 -.101E-03 0.273E-03 0.755E-03 -.378E+02 -.220E+02 0.116E+03 0.443E+02 0.256E+02 -.115E+03 -.639E+01 -.355E+01 -.696E+00 -.225E-03 -.124E-03 0.588E-03 0.330E+02 -.633E+02 0.985E+01 -.362E+02 0.709E+02 -.940E+01 0.320E+01 -.762E+01 -.422E+00 -.378E-04 -.698E-04 0.757E-03 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.881E+00 0.591E+01 0.448E+01 0.977E-04 0.547E-03 0.190E-03 0.330E+02 -.633E+02 0.985E+01 -.362E+02 0.709E+02 -.940E+01 0.320E+01 -.762E+01 -.422E+00 -.159E-04 -.115E-03 0.817E-03 -.120E+02 0.267E+02 0.192E+03 0.129E+02 -.326E+02 -.196E+03 -.881E+00 0.591E+01 0.448E+01 -.569E-04 0.932E-04 0.172E-03 -.673E+02 -.703E+01 0.632E+02 0.749E+02 0.686E+01 -.652E+02 -.762E+01 0.154E+00 0.203E+01 0.118E-03 -.108E-03 0.504E-03 -.212E+01 -.295E+01 0.158E+03 -.811E+00 0.350E+01 -.163E+03 0.293E+01 -.522E+00 0.466E+01 0.523E-03 -.197E-03 0.758E-03 -.673E+02 -.703E+01 0.632E+02 0.749E+02 0.686E+01 -.652E+02 -.762E+01 0.154E+00 0.203E+01 0.156E-03 -.265E-04 0.645E-03 -.212E+01 -.295E+01 0.158E+03 -.811E+00 0.350E+01 -.163E+03 0.293E+01 -.522E+00 0.466E+01 0.308E-03 -.204E-03 0.573E-03 0.302E+02 0.346E+02 0.831E+02 -.326E+02 -.391E+02 -.871E+02 0.241E+01 0.450E+01 0.403E+01 -.822E-04 -.362E-03 0.324E-03 -.609E+02 -.387E+02 0.107E+03 0.677E+02 0.430E+02 -.108E+03 -.679E+01 -.424E+01 0.117E+01 -.566E-04 -.119E-03 0.272E-03 0.302E+02 0.346E+02 0.831E+02 -.326E+02 -.391E+02 -.871E+02 0.241E+01 0.450E+01 0.403E+01 -.866E-04 -.286E-03 0.578E-03 -.609E+02 -.387E+02 0.107E+03 0.677E+02 0.430E+02 -.108E+03 -.679E+01 -.424E+01 0.117E+01 -.790E-04 -.180E-03 0.198E-03 0.483E+01 -.172E+02 -.460E+02 -.613E+01 0.211E+02 0.407E+02 0.129E+01 -.396E+01 0.524E+01 0.265E-04 -.237E-03 0.154E-02 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.157E+03 0.799E+00 0.762E+01 0.159E+01 0.647E-04 0.144E-03 0.673E-03 0.483E+01 -.172E+02 -.460E+02 -.613E+01 0.211E+02 0.407E+02 0.129E+01 -.396E+01 0.524E+01 0.272E-04 -.232E-03 0.153E-02 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.157E+03 0.799E+00 0.762E+01 0.159E+01 0.649E-04 0.144E-03 0.676E-03 -.480E+02 0.140E+02 -.973E+02 0.539E+02 -.178E+02 0.956E+02 -.594E+01 0.381E+01 0.166E+01 -.203E-03 0.818E-04 0.116E-02 -.498E+02 -.142E+02 -.138E+03 0.556E+02 0.162E+02 0.134E+03 -.584E+01 -.200E+01 0.384E+01 -.252E-03 -.757E-04 0.921E-03 -.480E+02 0.140E+02 -.973E+02 0.539E+02 -.178E+02 0.956E+02 -.594E+01 0.381E+01 0.166E+01 -.202E-03 0.877E-04 0.116E-02 -.498E+02 -.142E+02 -.138E+03 0.556E+02 0.162E+02 0.134E+03 -.584E+01 -.200E+01 0.384E+01 -.252E-03 -.733E-04 0.924E-03 0.417E+02 0.195E+02 -.110E+03 -.472E+02 -.234E+02 0.108E+03 0.550E+01 0.395E+01 0.164E+01 -.453E-04 0.463E-04 0.119E-02 0.710E+02 -.274E+02 -.213E+03 -.782E+02 0.302E+02 0.217E+03 0.717E+01 -.285E+01 -.319E+01 -.126E-04 0.387E-04 0.407E-03 0.417E+02 0.195E+02 -.110E+03 -.472E+02 -.234E+02 0.108E+03 0.550E+01 0.395E+01 0.164E+01 -.451E-04 0.407E-04 0.119E-02 0.710E+02 -.274E+02 -.213E+03 -.782E+02 0.302E+02 0.217E+03 0.717E+01 -.285E+01 -.319E+01 -.126E-04 0.376E-04 0.406E-03 -.335E+01 -.193E+02 -.535E+02 0.444E+01 0.234E+02 0.480E+02 -.109E+01 -.417E+01 0.538E+01 0.892E-04 0.585E-04 0.156E-02 0.695E+01 0.483E+02 -.131E+03 -.868E+01 -.541E+02 0.128E+03 0.174E+01 0.589E+01 0.382E+01 0.994E-04 -.127E-03 0.551E-03 -.335E+01 -.193E+02 -.535E+02 0.444E+01 0.234E+02 0.480E+02 -.109E+01 -.417E+01 0.538E+01 0.905E-04 0.542E-04 0.157E-02 0.695E+01 0.483E+02 -.131E+03 -.868E+01 -.541E+02 0.128E+03 0.174E+01 0.589E+01 0.382E+01 0.996E-04 -.127E-03 0.548E-03 0.630E+02 -.427E+02 -.223E+03 -.692E+02 0.468E+02 0.227E+03 0.622E+01 -.410E+01 -.387E+01 0.148E-03 -.307E-03 -.199E-03 0.386E+02 0.347E+01 -.441E+01 -.450E+02 -.423E+01 -.139E+00 0.652E+01 0.747E+00 0.455E+01 0.994E-05 -.123E-03 0.142E-02 0.630E+02 -.427E+02 -.223E+03 -.692E+02 0.468E+02 0.227E+03 0.622E+01 -.410E+01 -.387E+01 0.148E-03 -.308E-03 -.198E-03 0.386E+02 0.347E+01 -.441E+01 -.450E+02 -.423E+01 -.139E+00 0.652E+01 0.747E+00 0.455E+01 0.135E-04 -.133E-03 0.141E-02 -.398E+02 0.463E+02 -.239E+03 0.437E+02 -.515E+02 0.244E+03 -.396E+01 0.515E+01 -.531E+01 -.207E-03 0.160E-03 -.441E-03 -.323E+02 0.188E+02 -.111E+02 0.386E+02 -.212E+02 0.718E+01 -.629E+01 0.235E+01 0.385E+01 0.857E-04 0.142E-03 0.161E-02 -.398E+02 0.463E+02 -.239E+03 0.437E+02 -.515E+02 0.244E+03 -.396E+01 0.515E+01 -.531E+01 -.207E-03 0.161E-03 -.441E-03 -.323E+02 0.188E+02 -.111E+02 0.386E+02 -.212E+02 0.718E+01 -.629E+01 0.235E+01 0.385E+01 0.859E-04 0.151E-03 0.163E-02 ----------------------------------------------------------------------------------------------- 0.156E+02 0.431E+02 0.941E+02 -.675E-12 -.110E-11 0.508E-11 -.156E+02 -.431E+02 -.943E+02 0.175E-03 -.340E-02 0.238E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13359 -0.11320 15.12317 0.019360 0.029927 0.000232 3.47165 4.83710 15.12317 0.019360 0.029927 0.000232 6.89477 9.10283 21.19485 0.011622 0.021994 -0.021164 3.28953 4.15253 21.19485 0.011622 0.021994 -0.021164 3.14889 8.13789 18.86519 -0.022143 0.087370 -0.119624 3.85614 1.64041 12.59322 -0.039755 -0.005879 -0.015354 6.75413 3.18759 18.86519 -0.022143 0.087370 -0.119624 0.25090 6.59071 12.59322 -0.039755 -0.005879 -0.015354 0.78878 2.37824 18.70580 0.052965 -0.020309 0.018722 6.40637 7.60728 12.38837 -0.003649 -0.036871 0.000161 4.39402 7.32854 18.70580 0.052965 -0.020309 0.018722 2.80113 2.65698 12.38837 -0.003649 -0.036871 0.000161 3.21422 8.79771 20.26777 0.016991 0.007962 0.071827 3.86215 0.57200 11.62464 -0.012140 0.015418 0.030893 6.81945 3.84742 20.26777 0.016991 0.007962 0.071827 0.25691 5.52230 11.62464 -0.012140 0.015418 0.030893 3.04720 9.17604 17.86383 -0.008154 -0.031412 0.067298 3.62641 1.01924 14.02100 -0.005796 0.010546 0.004153 6.65244 4.22575 17.86383 -0.008154 -0.031412 0.067298 0.02117 5.96954 14.02100 -0.005796 0.010546 0.004153 1.98541 7.21094 18.88522 -0.016451 -0.045783 0.033276 5.19501 2.34026 12.69049 0.013148 0.004779 0.002985 5.59064 2.26065 18.88522 -0.016451 -0.045783 0.033276 1.58978 7.29055 12.69049 0.013148 0.004779 0.002985 1.28714 0.77627 16.39538 -0.037691 0.027819 0.041451 5.37498 8.89863 14.32497 0.030426 -0.028305 -0.048267 4.89237 5.72656 16.39538 -0.037691 0.027819 0.041451 1.76975 3.94833 14.32497 0.030426 -0.028305 -0.048267 2.07209 4.98239 16.83862 0.029888 0.000113 -0.011324 4.85032 4.76195 13.71149 -0.007887 -0.017457 0.003039 5.67732 0.03209 16.83862 0.029888 0.000113 -0.011324 1.24508 9.71224 13.71149 -0.007887 -0.017457 0.003039 0.54773 7.81571 15.83137 -0.049252 -0.029844 -0.014877 6.61997 1.92873 14.73139 0.011489 -0.034804 0.066319 4.15296 2.86542 15.83137 -0.049252 -0.029844 -0.014877 3.01474 6.87902 14.73139 0.011489 -0.034804 0.066319 1.17227 0.61042 20.57380 0.011641 -0.026089 0.002402 1.29606 7.93488 21.93202 0.008887 0.002405 0.012186 4.77751 5.56072 20.57380 0.011641 -0.026089 0.002402 4.90129 2.98458 21.93202 0.008887 0.002405 0.012186 1.68289 5.41125 20.78075 -0.014121 -0.009249 -0.025622 1.98767 2.72238 22.07612 -0.021373 -0.006429 0.001605 5.28813 0.46096 20.78075 -0.014121 -0.009249 -0.025622 5.59291 7.67268 22.07612 -0.021373 -0.006429 0.001605 3.41196 5.06055 23.14437 0.005289 0.021662 -0.003996 3.22109 3.22567 19.43169 -0.041353 0.015292 -0.007789 7.01719 0.11025 23.14437 0.005289 0.021662 -0.003996 6.82633 8.17596 19.43169 -0.041353 0.015292 -0.007789 1.00349 1.40521 17.08732 0.022619 -0.052747 -0.038071 5.69982 8.38462 13.48641 0.001787 0.007697 0.033833 4.60873 6.35550 17.08732 0.022619 -0.052747 -0.038071 2.09458 3.43433 13.48641 0.001787 0.007697 0.033833 1.94793 0.19436 16.82292 -0.000222 -0.011416 0.005092 4.70288 9.59608 14.05103 -0.008691 0.004432 -0.000862 5.55316 5.14465 16.82292 -0.000222 -0.011416 0.005092 1.09764 4.64579 14.05103 -0.008691 0.004432 -0.000862 1.37187 4.43543 16.43010 -0.024961 -0.027045 -0.005141 5.72694 5.23199 13.80217 0.010857 0.001944 -0.004509 4.97710 9.38572 16.43010 -0.024961 -0.027045 -0.005141 2.12170 0.28169 13.80217 0.010857 0.001944 -0.004509 1.67639 5.87619 16.87762 -0.008324 0.045559 -0.009038 4.98367 3.96617 13.12407 0.006531 0.009430 0.009304 5.28163 0.92590 16.87762 -0.008324 0.045559 -0.009038 1.37844 8.91647 13.12407 0.006531 0.009430 0.009304 1.50141 7.79324 15.57250 0.029531 0.003121 -0.009564 6.06528 2.04299 13.85024 -0.013090 0.008751 -0.044773 5.10665 2.84295 15.57250 0.029531 0.003121 -0.009564 2.46005 6.99328 13.85024 -0.013090 0.008751 -0.044773 0.18975 7.10664 15.18096 -0.012407 0.022727 0.006455 0.23220 2.44435 14.57947 0.017887 0.007022 -0.014087 3.79499 2.15635 15.18096 -0.012407 0.022727 0.006455 3.83744 7.39464 14.57947 0.017887 0.007022 -0.014087 0.98327 1.21103 19.77381 -0.013979 -0.020077 0.009127 1.20326 6.97256 21.71889 0.003796 0.017709 -0.041979 4.58850 6.16133 19.77381 -0.013979 -0.020077 0.009127 4.80849 2.02227 21.71889 0.003796 0.017709 -0.041979 1.99184 0.08292 20.33347 -0.051657 0.024703 0.027948 2.09898 8.19760 21.38984 -0.003789 0.002863 -0.022855 5.59707 5.03321 20.33347 -0.051657 0.024703 0.027948 5.70422 3.24730 21.38984 -0.003789 0.002863 -0.022855 0.88688 4.84099 20.52885 0.015490 0.009094 0.033047 1.14601 3.04679 22.43928 0.022485 0.015332 -0.015598 4.49211 -0.10931 20.52885 0.015490 0.009094 0.033047 4.75124 7.99709 22.43928 0.022485 0.015332 -0.015598 1.83625 6.02396 19.98716 0.018658 -0.020361 -0.012508 1.72532 1.91084 21.54355 0.022006 0.018433 -0.016208 5.44149 1.07366 19.98716 0.018658 -0.020361 -0.012508 5.33056 6.86113 21.54355 0.022006 0.018433 -0.016208 2.69315 5.51832 23.61381 -0.005010 -0.010008 -0.014017 2.42094 3.12858 18.86414 0.016090 0.000671 0.033826 6.29839 0.56802 23.61381 -0.005010 -0.010008 -0.014017 6.02617 8.07888 18.86414 0.016090 0.000671 0.033826 0.24490 -0.48013 23.78379 -0.004096 -0.003126 -0.007717 0.41719 7.87385 18.93358 0.026551 -0.007563 0.009761 3.85013 4.47016 23.78379 -0.004096 -0.003126 -0.007717 4.02243 2.92355 18.93358 0.026551 -0.007563 0.009761 ----------------------------------------------------------------------------------- total drift: 0.000289 -0.001546 0.002952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5817169968 eV energy without entropy= -504.5667955200 energy(sigma->0) = -504.57425626 d Force = 0.1044496E-02[-0.333E-04, 0.212E-02] d Energy = 0.1058179E-02-0.137E-04 d Force =-0.1630974E+02[-0.163E+02,-0.163E+02] d Ewald =-0.1630974E+02-0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4732496E-03 (-0.4603285E-01) number of electron 319.9999992 magnetization augmentation part 24.2840105 magnetization free energy = -0.499366542208E+03 energy without entropy= -0.499352047653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1068079E-02 (-0.1033312E-02) number of electron 319.9999992 magnetization augmentation part 24.2758875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7346 0.7346 free energy = -0.499367610287E+03 energy without entropy= -0.499350933630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5120858E-03 (-0.7297549E-04) number of electron 319.9999992 magnetization augmentation part 24.2956580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6448 1.0640 0.2256 free energy = -0.499368122373E+03 energy without entropy= -0.499357648133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7373809E-03 (-0.3096903E-04) number of electron 319.9999992 magnetization augmentation part 24.2822634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.9812 0.9224 0.2164 free energy = -0.499367384992E+03 energy without entropy= -0.499352409747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5915488E-05 (-0.1551388E-04) number of electron 319.9999992 magnetization augmentation part 24.2823898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.1589 0.9549 0.9549 0.2168 free energy = -0.499367390908E+03 energy without entropy= -0.499352421162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1260662E-05 (-0.2743963E-05) number of electron 319.9999992 magnetization augmentation part 24.2823898 magnetization free energy = -0.499367392169E+03 energy without entropy= -0.499352516579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5682 2 -41.5682 3 -44.5593 4 -44.5593 5 -99.8192 6 -96.0103 7 -99.8192 8 -96.0098 9 -79.5956 10 -75.7028 11 -79.5956 12 -75.7039 13 -79.8280 14 -75.3142 15 -79.8280 16 -75.3126 17 -79.1455 18 -76.1481 19 -79.1455 20 -76.1480 21 -79.5114 22 -75.9487 23 -79.5114 24 -75.9477 25 -78.3399 26 -77.0538 27 -78.3399 28 -77.0538 29 -78.6336 30 -76.5535 31 -78.6336 32 -76.5534 33 -77.5061 34 -77.3678 35 -77.5061 36 -77.3677 37 -80.5133 38 -80.6222 39 -80.5133 40 -80.6222 41 -80.4603 42 -80.7971 43 -80.4603 44 -80.7971 45 -81.7232 46 -79.7941 47 -81.7232 48 -79.7941 49 -42.2549 50 -39.5443 51 -42.2549 52 -39.5445 53 -42.0712 54 -40.1758 55 -42.0712 56 -40.1758 57 -42.3581 58 -39.8158 59 -42.3581 60 -39.8159 61 -42.3766 62 -39.7380 63 -42.3766 64 -39.7378 65 -41.2026 66 -39.6520 67 -41.2026 68 -39.6518 69 -40.2114 70 -41.1159 71 -40.2114 72 -41.1159 73 -43.3119 74 -44.1519 75 -43.3119 76 -44.1519 77 -43.7436 78 -43.8305 79 -43.7436 80 -43.8305 81 -43.4875 82 -44.9044 83 -43.4875 84 -44.9044 85 -43.3966 86 -43.7652 87 -43.3966 88 -43.7652 89 -45.5898 90 -43.1865 91 -45.5898 92 -43.1865 93 -45.4592 94 -43.0530 95 -45.4592 96 -43.0530 E-fermi : -1.8336 XC(G=0): -4.3148 alpha+bet : -3.1374 Fermi energy: -1.8335774320 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2677 2.00000 2 -28.2509 2.00000 3 -26.3926 2.00000 4 -26.3856 2.00000 5 -25.5856 2.00000 6 -25.5350 2.00000 7 -25.3836 2.00000 8 -25.3482 2.00000 9 -25.1779 2.00000 10 -24.9919 2.00000 11 -24.9154 2.00000 12 -24.8901 2.00000 13 -24.4539 2.00000 14 -24.4493 2.00000 15 -24.4226 2.00000 16 -24.4025 2.00000 17 -24.1045 2.00000 18 -24.1045 2.00000 19 -24.0806 2.00000 20 -24.0716 2.00000 21 -23.9251 2.00000 22 -23.8130 2.00000 23 -23.3831 2.00000 24 -23.3698 2.00000 25 -23.0907 2.00000 26 -23.0746 2.00000 27 -22.1910 2.00000 28 -22.1860 2.00000 29 -21.8344 2.00000 30 -21.8340 2.00000 31 -21.5800 2.00000 32 -21.4948 2.00000 33 -21.2357 2.00000 34 -21.1447 2.00000 35 -20.3393 2.00000 36 -20.3018 2.00000 37 -20.2744 2.00000 38 -20.2380 2.00000 39 -20.1049 2.00000 40 -20.0225 2.00000 41 -14.5962 2.00000 42 -14.3001 2.00000 43 -14.2824 2.00000 44 -14.1672 2.00000 45 -13.6041 2.00000 46 -13.4505 2.00000 47 -13.2601 2.00000 48 -13.1770 2.00000 49 -13.1124 2.00000 50 -12.8331 2.00000 51 -12.7692 2.00000 52 -12.6266 2.00000 53 -12.5308 2.00000 54 -12.4659 2.00000 55 -11.8636 2.00000 56 -11.6812 2.00000 57 -11.5262 2.00000 58 -11.4263 2.00000 59 -11.3676 2.00000 60 -11.3298 2.00000 61 -11.2752 2.00000 62 -11.1669 2.00000 63 -11.0895 2.00000 64 -10.9578 2.00000 65 -10.8200 2.00000 66 -10.7522 2.00000 67 -10.6073 2.00000 68 -10.5603 2.00000 69 -10.4302 2.00000 70 -10.3045 2.00000 71 -10.1830 2.00000 72 -10.0676 2.00000 73 -10.0072 2.00000 74 -9.9597 2.00000 75 -9.9185 2.00000 76 -9.8914 2.00000 77 -9.8700 2.00000 78 -9.7601 2.00000 79 -9.6355 2.00000 80 -9.5735 2.00000 81 -9.5572 2.00000 82 -9.4976 2.00000 83 -9.4114 2.00000 84 -9.3984 2.00000 85 -9.1662 2.00000 86 -8.6700 2.00000 87 -8.6378 2.00000 88 -8.4773 2.00000 89 -8.4733 2.00000 90 -8.3638 2.00000 91 -8.3256 2.00000 92 -8.2692 2.00000 93 -8.2172 2.00000 94 -8.1686 2.00000 95 -8.1430 2.00000 96 -8.1127 2.00000 97 -7.9908 2.00000 98 -7.9594 2.00000 99 -7.8752 2.00000 100 -7.7894 2.00000 101 -7.7779 2.00000 102 -7.7551 2.00000 103 -7.7062 2.00000 104 -7.6970 2.00000 105 -7.6252 2.00000 106 -7.6162 2.00000 107 -7.6058 2.00000 108 -7.5380 2.00000 109 -7.5329 2.00000 110 -7.4812 2.00000 111 -7.4613 2.00000 112 -7.4576 2.00000 113 -7.4392 2.00000 114 -7.2232 2.00000 115 -7.0993 2.00000 116 -6.9480 2.00000 117 -6.7814 2.00000 118 -6.7506 2.00000 119 -6.7066 2.00000 120 -6.6856 2.00000 121 -6.6258 2.00000 122 -6.5850 2.00000 123 -6.5140 2.00000 124 -6.4262 2.00000 125 -6.2712 2.00000 126 -6.0687 2.00000 127 -6.0237 2.00000 128 -5.9479 2.00000 129 -5.8760 2.00000 130 -5.8749 2.00000 131 -5.8379 2.00000 132 -5.7513 2.00000 133 -5.4367 2.00000 134 -5.3614 2.00000 135 -5.2321 2.00000 136 -5.2081 2.00000 137 -5.0107 2.00000 138 -4.9526 2.00000 139 -4.8696 2.00000 140 -4.7198 2.00000 141 -4.5534 2.00000 142 -4.4446 2.00000 143 -4.3947 2.00000 144 -4.3101 2.00000 145 -4.2264 2.00000 146 -4.1667 2.00000 147 -3.9346 2.00000 148 -3.9041 2.00000 149 -3.7742 2.00000 150 -3.7707 2.00000 151 -3.6752 2.00000 152 -3.6725 2.00000 153 -3.4713 2.00000 154 -3.4033 2.00000 155 -2.4736 2.00000 156 -2.3919 2.00000 157 -2.2087 2.00000 158 -2.1192 2.00000 159 -1.9114 1.97223 160 -1.8803 1.81387 161 -1.8252 0.81183 162 -0.6069 0.00000 163 -0.1018 0.00000 164 -0.0368 0.00000 165 0.6410 0.00000 166 1.0051 0.00000 167 1.4456 0.00000 168 1.5457 0.00000 169 1.7183 0.00000 170 1.8313 0.00000 171 2.0480 0.00000 172 2.1661 0.00000 173 2.4043 0.00000 174 2.4817 0.00000 175 2.6701 0.00000 176 2.6836 0.00000 177 2.7977 0.00000 178 2.8928 0.00000 179 3.0064 0.00000 180 3.0917 0.00000 181 3.0975 0.00000 182 3.2077 0.00000 183 3.2097 0.00000 184 3.3633 0.00000 185 3.3810 0.00000 186 3.5163 0.00000 187 3.5279 0.00000 188 3.6001 0.00000 189 3.6428 0.00000 190 3.8055 0.00000 191 3.8157 0.00000 192 4.0137 0.00000 193 4.0440 0.00000 194 4.1552 0.00000 195 4.2094 0.00000 196 4.2405 0.00000 197 4.3016 0.00000 198 4.3880 0.00000 199 4.5060 0.00000 200 4.5561 0.00000 201 4.6369 0.00000 202 4.7317 0.00000 203 4.9233 0.00000 204 4.9249 0.00000 205 4.9811 0.00000 206 5.0488 0.00000 207 5.1069 0.00000 208 5.2190 0.00000 209 5.3406 0.00000 210 5.3507 0.00000 211 5.3820 0.00000 212 5.4019 0.00000 213 5.4878 0.00000 214 5.5970 0.00000 215 5.6004 0.00000 216 5.6383 0.00000 217 5.7057 0.00000 218 5.7207 0.00000 219 5.7886 0.00000 220 5.8481 0.00000 221 5.8601 0.00000 222 5.9420 0.00000 223 5.9482 0.00000 224 5.9879 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2613 2.00000 2 -28.2529 2.00000 3 -26.3907 2.00000 4 -26.3872 2.00000 5 -25.5738 2.00000 6 -25.5485 2.00000 7 -25.3770 2.00000 8 -25.3593 2.00000 9 -25.1349 2.00000 10 -25.0391 2.00000 11 -24.9208 2.00000 12 -24.9084 2.00000 13 -24.5068 2.00000 14 -24.4972 2.00000 15 -24.4168 2.00000 16 -24.4068 2.00000 17 -24.1422 2.00000 18 -24.1357 2.00000 19 -24.0005 2.00000 20 -23.9774 2.00000 21 -23.8787 2.00000 22 -23.8105 2.00000 23 -23.3834 2.00000 24 -23.3767 2.00000 25 -23.0852 2.00000 26 -23.0769 2.00000 27 -22.1875 2.00000 28 -22.1847 2.00000 29 -21.8591 2.00000 30 -21.8576 2.00000 31 -21.5389 2.00000 32 -21.4950 2.00000 33 -21.2087 2.00000 34 -21.1663 2.00000 35 -20.3211 2.00000 36 -20.3003 2.00000 37 -20.2830 2.00000 38 -20.2669 2.00000 39 -20.0772 2.00000 40 -20.0363 2.00000 41 -14.5746 2.00000 42 -14.3923 2.00000 43 -14.2932 2.00000 44 -14.2863 2.00000 45 -13.6011 2.00000 46 -13.5102 2.00000 47 -13.2545 2.00000 48 -13.1976 2.00000 49 -12.9588 2.00000 50 -12.9390 2.00000 51 -12.8392 2.00000 52 -12.7423 2.00000 53 -12.5135 2.00000 54 -12.3378 2.00000 55 -11.8116 2.00000 56 -11.7624 2.00000 57 -11.4685 2.00000 58 -11.4420 2.00000 59 -11.2388 2.00000 60 -11.2098 2.00000 61 -11.1498 2.00000 62 -11.1164 2.00000 63 -11.0152 2.00000 64 -10.9175 2.00000 65 -10.8129 2.00000 66 -10.7128 2.00000 67 -10.6507 2.00000 68 -10.5777 2.00000 69 -10.4537 2.00000 70 -10.3834 2.00000 71 -10.1288 2.00000 72 -10.0346 2.00000 73 -9.9801 2.00000 74 -9.9585 2.00000 75 -9.9432 2.00000 76 -9.8834 2.00000 77 -9.7835 2.00000 78 -9.7607 2.00000 79 -9.7141 2.00000 80 -9.6606 2.00000 81 -9.5206 2.00000 82 -9.4604 2.00000 83 -9.4257 2.00000 84 -9.3640 2.00000 85 -9.1256 2.00000 86 -8.8326 2.00000 87 -8.5997 2.00000 88 -8.4920 2.00000 89 -8.4696 2.00000 90 -8.3863 2.00000 91 -8.3379 2.00000 92 -8.2952 2.00000 93 -8.1961 2.00000 94 -8.1797 2.00000 95 -8.0845 2.00000 96 -8.0609 2.00000 97 -7.9506 2.00000 98 -7.9402 2.00000 99 -7.9090 2.00000 100 -7.8882 2.00000 101 -7.8201 2.00000 102 -7.8143 2.00000 103 -7.7564 2.00000 104 -7.7150 2.00000 105 -7.6960 2.00000 106 -7.5900 2.00000 107 -7.5838 2.00000 108 -7.5521 2.00000 109 -7.5120 2.00000 110 -7.5108 2.00000 111 -7.4451 2.00000 112 -7.4334 2.00000 113 -7.3951 2.00000 114 -7.3400 2.00000 115 -7.0119 2.00000 116 -6.9784 2.00000 117 -6.7804 2.00000 118 -6.7570 2.00000 119 -6.6869 2.00000 120 -6.6576 2.00000 121 -6.6418 2.00000 122 -6.6057 2.00000 123 -6.3960 2.00000 124 -6.3887 2.00000 125 -6.2313 2.00000 126 -6.1120 2.00000 127 -6.0746 2.00000 128 -6.0672 2.00000 129 -5.8764 2.00000 130 -5.8752 2.00000 131 -5.8524 2.00000 132 -5.8484 2.00000 133 -5.4714 2.00000 134 -5.4135 2.00000 135 -5.2161 2.00000 136 -5.1906 2.00000 137 -4.9987 2.00000 138 -4.9753 2.00000 139 -4.8596 2.00000 140 -4.7890 2.00000 141 -4.5162 2.00000 142 -4.4741 2.00000 143 -4.3395 2.00000 144 -4.3003 2.00000 145 -4.2370 2.00000 146 -4.2254 2.00000 147 -3.9254 2.00000 148 -3.9235 2.00000 149 -3.7633 2.00000 150 -3.7503 2.00000 151 -3.6918 2.00000 152 -3.6872 2.00000 153 -3.4444 2.00000 154 -3.4092 2.00000 155 -2.4447 2.00000 156 -2.4048 2.00000 157 -2.1827 2.00000 158 -2.1389 2.00000 159 -1.9097 1.96876 160 -1.8943 1.91386 161 -1.4823 0.00000 162 -0.7259 0.00000 163 -0.0579 0.00000 164 0.2337 0.00000 165 0.4084 0.00000 166 0.8809 0.00000 167 1.1028 0.00000 168 1.4920 0.00000 169 1.5820 0.00000 170 1.8584 0.00000 171 2.1414 0.00000 172 2.3234 0.00000 173 2.4151 0.00000 174 2.5383 0.00000 175 2.6693 0.00000 176 2.7354 0.00000 177 2.8560 0.00000 178 2.8881 0.00000 179 3.1096 0.00000 180 3.1680 0.00000 181 3.2443 0.00000 182 3.2932 0.00000 183 3.3522 0.00000 184 3.3781 0.00000 185 3.4039 0.00000 186 3.4265 0.00000 187 3.5565 0.00000 188 3.6663 0.00000 189 3.7988 0.00000 190 3.8353 0.00000 191 3.8450 0.00000 192 3.9380 0.00000 193 4.0523 0.00000 194 4.1172 0.00000 195 4.1653 0.00000 196 4.3540 0.00000 197 4.4802 0.00000 198 4.4890 0.00000 199 4.5373 0.00000 200 4.5960 0.00000 201 4.6679 0.00000 202 4.7351 0.00000 203 4.7862 0.00000 204 4.8390 0.00000 205 4.8646 0.00000 206 5.0078 0.00000 207 5.0480 0.00000 208 5.1768 0.00000 209 5.1796 0.00000 210 5.2690 0.00000 211 5.3817 0.00000 212 5.4252 0.00000 213 5.4741 0.00000 214 5.4938 0.00000 215 5.5642 0.00000 216 5.6170 0.00000 217 5.6723 0.00000 218 5.7781 0.00000 219 5.8022 0.00000 220 5.8120 0.00000 221 5.9076 0.00000 222 5.9120 0.00000 223 5.9797 0.00000 224 6.0895 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2593 2.00000 2 -28.2593 2.00000 3 -26.3891 2.00000 4 -26.3891 2.00000 5 -25.5572 2.00000 6 -25.5572 2.00000 7 -25.3880 2.00000 8 -25.3880 2.00000 9 -25.0499 2.00000 10 -25.0499 2.00000 11 -24.9217 2.00000 12 -24.9217 2.00000 13 -24.4520 2.00000 14 -24.4520 2.00000 15 -24.4129 2.00000 16 -24.4122 2.00000 17 -24.1059 2.00000 18 -24.1059 2.00000 19 -24.0781 2.00000 20 -24.0781 2.00000 21 -23.8615 2.00000 22 -23.8615 2.00000 23 -23.3768 2.00000 24 -23.3768 2.00000 25 -23.0833 2.00000 26 -23.0833 2.00000 27 -22.1887 2.00000 28 -22.1886 2.00000 29 -21.8349 2.00000 30 -21.8348 2.00000 31 -21.5360 2.00000 32 -21.5360 2.00000 33 -21.1939 2.00000 34 -21.1938 2.00000 35 -20.3171 2.00000 36 -20.3161 2.00000 37 -20.2567 2.00000 38 -20.2559 2.00000 39 -20.0645 2.00000 40 -20.0642 2.00000 41 -14.4375 2.00000 42 -14.4375 2.00000 43 -14.2904 2.00000 44 -14.2904 2.00000 45 -13.3660 2.00000 46 -13.3660 2.00000 47 -13.2823 2.00000 48 -13.2823 2.00000 49 -12.9818 2.00000 50 -12.9818 2.00000 51 -12.7257 2.00000 52 -12.7257 2.00000 53 -12.5756 2.00000 54 -12.5756 2.00000 55 -11.6547 2.00000 56 -11.6547 2.00000 57 -11.5103 2.00000 58 -11.5103 2.00000 59 -11.3195 2.00000 60 -11.3195 2.00000 61 -11.2194 2.00000 62 -11.2194 2.00000 63 -11.0312 2.00000 64 -11.0312 2.00000 65 -10.7661 2.00000 66 -10.7657 2.00000 67 -10.6064 2.00000 68 -10.6064 2.00000 69 -10.5171 2.00000 70 -10.5171 2.00000 71 -10.0801 2.00000 72 -10.0801 2.00000 73 -9.9919 2.00000 74 -9.9918 2.00000 75 -9.8634 2.00000 76 -9.8634 2.00000 77 -9.6686 2.00000 78 -9.6686 2.00000 79 -9.6281 2.00000 80 -9.6280 2.00000 81 -9.5632 2.00000 82 -9.5632 2.00000 83 -9.4671 2.00000 84 -9.4670 2.00000 85 -8.9767 2.00000 86 -8.9766 2.00000 87 -8.5136 2.00000 88 -8.5136 2.00000 89 -8.3944 2.00000 90 -8.3943 2.00000 91 -8.2881 2.00000 92 -8.2881 2.00000 93 -8.2354 2.00000 94 -8.2354 2.00000 95 -8.0803 2.00000 96 -8.0802 2.00000 97 -7.9691 2.00000 98 -7.9691 2.00000 99 -7.8434 2.00000 100 -7.8433 2.00000 101 -7.7770 2.00000 102 -7.7769 2.00000 103 -7.6449 2.00000 104 -7.6449 2.00000 105 -7.5986 2.00000 106 -7.5986 2.00000 107 -7.5573 2.00000 108 -7.5570 2.00000 109 -7.5282 2.00000 110 -7.5282 2.00000 111 -7.4982 2.00000 112 -7.4981 2.00000 113 -7.3446 2.00000 114 -7.3445 2.00000 115 -7.0746 2.00000 116 -7.0744 2.00000 117 -6.8278 2.00000 118 -6.8277 2.00000 119 -6.6439 2.00000 120 -6.6438 2.00000 121 -6.6182 2.00000 122 -6.6179 2.00000 123 -6.4368 2.00000 124 -6.4366 2.00000 125 -6.1274 2.00000 126 -6.1273 2.00000 127 -6.0102 2.00000 128 -6.0102 2.00000 129 -5.8817 2.00000 130 -5.8817 2.00000 131 -5.7945 2.00000 132 -5.7945 2.00000 133 -5.3824 2.00000 134 -5.3824 2.00000 135 -5.2288 2.00000 136 -5.2288 2.00000 137 -4.9802 2.00000 138 -4.9802 2.00000 139 -4.7813 2.00000 140 -4.7812 2.00000 141 -4.4919 2.00000 142 -4.4918 2.00000 143 -4.3457 2.00000 144 -4.3456 2.00000 145 -4.2334 2.00000 146 -4.2332 2.00000 147 -3.9210 2.00000 148 -3.9205 2.00000 149 -3.7441 2.00000 150 -3.7434 2.00000 151 -3.7068 2.00000 152 -3.7063 2.00000 153 -3.4317 2.00000 154 -3.4316 2.00000 155 -2.4274 2.00000 156 -2.4269 2.00000 157 -2.1643 2.00000 158 -2.1635 2.00000 159 -1.8995 1.93784 160 -1.8986 1.93395 161 -1.4267 0.00000 162 -1.4267 0.00000 163 0.3042 0.00000 164 0.3042 0.00000 165 1.0598 0.00000 166 1.0598 0.00000 167 1.1270 0.00000 168 1.1270 0.00000 169 1.6367 0.00000 170 1.6367 0.00000 171 1.9534 0.00000 172 1.9534 0.00000 173 2.4318 0.00000 174 2.4318 0.00000 175 2.7800 0.00000 176 2.7800 0.00000 177 2.9365 0.00000 178 2.9365 0.00000 179 3.1509 0.00000 180 3.1509 0.00000 181 3.1957 0.00000 182 3.1957 0.00000 183 3.2988 0.00000 184 3.2988 0.00000 185 3.4145 0.00000 186 3.4145 0.00000 187 3.6233 0.00000 188 3.6233 0.00000 189 3.7430 0.00000 190 3.7430 0.00000 191 3.9664 0.00000 192 3.9665 0.00000 193 4.2407 0.00000 194 4.2408 0.00000 195 4.2857 0.00000 196 4.2857 0.00000 197 4.3942 0.00000 198 4.3943 0.00000 199 4.4460 0.00000 200 4.4460 0.00000 201 4.7141 0.00000 202 4.7143 0.00000 203 4.7876 0.00000 204 4.7877 0.00000 205 4.9407 0.00000 206 4.9408 0.00000 207 5.0194 0.00000 208 5.0194 0.00000 209 5.1100 0.00000 210 5.1101 0.00000 211 5.3064 0.00000 212 5.3065 0.00000 213 5.4375 0.00000 214 5.4375 0.00000 215 5.6293 0.00000 216 5.6294 0.00000 217 5.6979 0.00000 218 5.6979 0.00000 219 5.7118 0.00000 220 5.7118 0.00000 221 5.8481 0.00000 222 5.8481 0.00000 223 5.9242 0.00000 224 5.9242 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2581 2.00000 2 -28.2560 2.00000 3 -26.3892 2.00000 4 -26.3887 2.00000 5 -25.5672 2.00000 6 -25.5408 2.00000 7 -25.3939 2.00000 8 -25.3937 2.00000 9 -25.0463 2.00000 10 -25.0434 2.00000 11 -24.9507 2.00000 12 -24.9186 2.00000 13 -24.5113 2.00000 14 -24.5065 2.00000 15 -24.4123 2.00000 16 -24.4113 2.00000 17 -24.1424 2.00000 18 -24.1355 2.00000 19 -24.0101 2.00000 20 -23.9570 2.00000 21 -23.8782 2.00000 22 -23.8154 2.00000 23 -23.3802 2.00000 24 -23.3797 2.00000 25 -23.0884 2.00000 26 -23.0740 2.00000 27 -22.1866 2.00000 28 -22.1857 2.00000 29 -21.8653 2.00000 30 -21.8551 2.00000 31 -21.5310 2.00000 32 -21.4919 2.00000 33 -21.2197 2.00000 34 -21.1623 2.00000 35 -20.3204 2.00000 36 -20.3054 2.00000 37 -20.2778 2.00000 38 -20.2691 2.00000 39 -20.0749 2.00000 40 -20.0371 2.00000 41 -14.5342 2.00000 42 -14.4668 2.00000 43 -14.2960 2.00000 44 -14.2849 2.00000 45 -13.5319 2.00000 46 -13.3615 2.00000 47 -13.2713 2.00000 48 -13.2630 2.00000 49 -13.0332 2.00000 50 -12.9978 2.00000 51 -12.8210 2.00000 52 -12.7647 2.00000 53 -12.5333 2.00000 54 -12.3914 2.00000 55 -11.6751 2.00000 56 -11.6073 2.00000 57 -11.5112 2.00000 58 -11.5077 2.00000 59 -11.3152 2.00000 60 -11.2011 2.00000 61 -11.1523 2.00000 62 -11.1104 2.00000 63 -10.9630 2.00000 64 -10.9546 2.00000 65 -10.8083 2.00000 66 -10.7255 2.00000 67 -10.6895 2.00000 68 -10.5755 2.00000 69 -10.4757 2.00000 70 -10.4254 2.00000 71 -10.0542 2.00000 72 -10.0209 2.00000 73 -9.9740 2.00000 74 -9.9517 2.00000 75 -9.9201 2.00000 76 -9.8969 2.00000 77 -9.7856 2.00000 78 -9.7048 2.00000 79 -9.7006 2.00000 80 -9.5896 2.00000 81 -9.5745 2.00000 82 -9.4991 2.00000 83 -9.4497 2.00000 84 -9.3804 2.00000 85 -9.0410 2.00000 86 -9.0404 2.00000 87 -8.6015 2.00000 88 -8.4915 2.00000 89 -8.4220 2.00000 90 -8.3963 2.00000 91 -8.3826 2.00000 92 -8.2909 2.00000 93 -8.1645 2.00000 94 -8.1406 2.00000 95 -8.1303 2.00000 96 -8.0397 2.00000 97 -7.9938 2.00000 98 -7.9574 2.00000 99 -7.9111 2.00000 100 -7.8759 2.00000 101 -7.7918 2.00000 102 -7.7495 2.00000 103 -7.6912 2.00000 104 -7.6740 2.00000 105 -7.6181 2.00000 106 -7.6090 2.00000 107 -7.5624 2.00000 108 -7.5571 2.00000 109 -7.5218 2.00000 110 -7.5011 2.00000 111 -7.4604 2.00000 112 -7.4400 2.00000 113 -7.3965 2.00000 114 -7.3455 2.00000 115 -7.1204 2.00000 116 -7.0581 2.00000 117 -6.8579 2.00000 118 -6.7741 2.00000 119 -6.6501 2.00000 120 -6.6470 2.00000 121 -6.6140 2.00000 122 -6.5599 2.00000 123 -6.4573 2.00000 124 -6.2810 2.00000 125 -6.2041 2.00000 126 -6.1557 2.00000 127 -6.1134 2.00000 128 -6.0667 2.00000 129 -5.8929 2.00000 130 -5.8762 2.00000 131 -5.8477 2.00000 132 -5.8378 2.00000 133 -5.4978 2.00000 134 -5.3692 2.00000 135 -5.1950 2.00000 136 -5.1903 2.00000 137 -4.9870 2.00000 138 -4.9718 2.00000 139 -4.8504 2.00000 140 -4.8212 2.00000 141 -4.5202 2.00000 142 -4.4643 2.00000 143 -4.3590 2.00000 144 -4.3052 2.00000 145 -4.2355 2.00000 146 -4.2086 2.00000 147 -3.9315 2.00000 148 -3.9131 2.00000 149 -3.7843 2.00000 150 -3.7327 2.00000 151 -3.7184 2.00000 152 -3.6826 2.00000 153 -3.4306 2.00000 154 -3.4108 2.00000 155 -2.4625 2.00000 156 -2.3982 2.00000 157 -2.1830 2.00000 158 -2.1304 2.00000 159 -1.9009 1.94306 160 -1.8999 1.93945 161 -1.1767 0.00000 162 -1.1176 0.00000 163 -0.1563 0.00000 164 0.0140 0.00000 165 0.7633 0.00000 166 0.9726 0.00000 167 1.3006 0.00000 168 1.5774 0.00000 169 1.7767 0.00000 170 1.8686 0.00000 171 2.0012 0.00000 172 2.0550 0.00000 173 2.5207 0.00000 174 2.5266 0.00000 175 2.6025 0.00000 176 2.7497 0.00000 177 2.8086 0.00000 178 2.8712 0.00000 179 3.0267 0.00000 180 3.0665 0.00000 181 3.2310 0.00000 182 3.2794 0.00000 183 3.3225 0.00000 184 3.3840 0.00000 185 3.4165 0.00000 186 3.4362 0.00000 187 3.5727 0.00000 188 3.6235 0.00000 189 3.6855 0.00000 190 3.7526 0.00000 191 3.8692 0.00000 192 3.9017 0.00000 193 4.0618 0.00000 194 4.2074 0.00000 195 4.3122 0.00000 196 4.3254 0.00000 197 4.4144 0.00000 198 4.4891 0.00000 199 4.5340 0.00000 200 4.5493 0.00000 201 4.7221 0.00000 202 4.8020 0.00000 203 4.8274 0.00000 204 4.9183 0.00000 205 4.9694 0.00000 206 5.0218 0.00000 207 5.0559 0.00000 208 5.1122 0.00000 209 5.2427 0.00000 210 5.2780 0.00000 211 5.3520 0.00000 212 5.3746 0.00000 213 5.4938 0.00000 214 5.4959 0.00000 215 5.5463 0.00000 216 5.6053 0.00000 217 5.6601 0.00000 218 5.6759 0.00000 219 5.7484 0.00000 220 5.7949 0.00000 221 5.8137 0.00000 222 5.8846 0.00000 223 5.9345 0.00000 224 5.9614 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.023 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.348 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.004 10.348 0.000 -0.001 14.568 0.000 -0.002 0.006 0.023 0.000 10.350 0.002 0.000 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.001 -0.005 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.041 0.003 -0.041 0.024 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.002 -0.000 0.001 -0.000 -0.011 -0.041 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.019 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.020 -0.001 -0.011 -0.009 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289298 Edisp (eV): -5.21584 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78741.93843 78926.11486-85434.57712 -316.28004 563.10453 108.57773 Hartree 83560.42338 83814.93525-77857.48757 -124.16574 264.08663 86.73140 E(xc) -1469.93399 -1470.21274 -1472.69734 -1.06638 1.59975 0.18110 Local ************************158952.59611 391.82276 -753.45720 -196.76998 n-local -844.16846 -838.15882 -852.59032 -1.96854 2.13527 0.65139 augment 206.65441 210.89467 218.36882 3.09958 -4.87415 0.21747 Kinetic 6061.61523 6108.92710 6235.84668 48.27233 -71.98953 0.93049 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68085 -6.74255 -5.83177 0.03281 0.16569 -0.06261 ------------------------------------------------------------------------------------- Total 2.46924 -3.45072 -3.63388 -0.25322 0.77100 0.45699 in kB 2.13146 -2.97867 -3.13677 -0.21858 0.66553 0.39448 external pressure = -1.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.373E+01 -.914E+00 0.148E+03 -.288E+01 0.108E+01 -.149E+03 -.866E+00 -.147E+00 0.138E+01 0.695E-03 -.191E-02 -.138E-02 0.373E+01 -.918E+00 0.148E+03 -.288E+01 0.108E+01 -.149E+03 -.866E+00 -.147E+00 0.138E+01 0.221E-04 0.184E-02 -.105E-02 0.312E+01 -.254E+01 -.279E+03 -.337E+01 0.200E+01 0.278E+03 0.253E+00 0.576E+00 0.126E+01 0.106E-03 -.157E-03 -.530E-03 0.312E+01 -.254E+01 -.279E+03 -.337E+01 0.200E+01 0.278E+03 0.253E+00 0.576E+00 0.126E+01 0.100E-03 -.784E-04 -.499E-03 -.508E+01 -.120E+02 -.289E+03 0.403E+01 0.135E+02 0.284E+03 0.104E+01 -.147E+01 0.540E+01 -.268E-03 0.695E-03 -.314E-02 0.560E+01 0.728E+01 0.993E+03 -.702E+01 -.965E+01 -.999E+03 0.139E+01 0.237E+01 0.626E+01 -.850E-03 -.426E-03 0.724E-02 -.508E+01 -.120E+02 -.289E+03 0.403E+01 0.135E+02 0.284E+03 0.104E+01 -.147E+01 0.540E+01 -.149E-03 0.133E-02 -.241E-02 0.560E+01 0.728E+01 0.993E+03 -.702E+01 -.965E+01 -.999E+03 0.139E+01 0.237E+01 0.626E+01 0.450E-03 0.351E-03 -.160E-01 -.186E+03 0.108E+03 -.205E+03 0.221E+03 -.130E+03 0.196E+03 -.354E+02 0.212E+02 0.838E+01 0.361E-02 -.240E-02 -.274E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.148E+02 0.713E-02 -.139E-01 -.229E-02 -.186E+03 0.108E+03 -.205E+03 0.221E+03 -.130E+03 0.196E+03 -.354E+02 0.212E+02 0.838E+01 0.367E-02 -.255E-02 -.371E-02 0.208E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.293E+02 0.148E+02 -.734E-02 0.897E-02 -.859E-03 -.334E+02 -.101E+03 -.825E+03 0.369E+02 0.114E+03 0.857E+03 -.352E+01 -.131E+02 -.318E+02 0.150E-02 0.100E-02 -.532E-03 -.196E+01 0.221E+03 0.127E+04 0.227E+01 -.260E+03 -.131E+04 -.314E+00 0.391E+02 0.369E+02 -.402E-03 -.113E-01 -.353E-02 -.334E+02 -.101E+03 -.825E+03 0.369E+02 0.114E+03 0.857E+03 -.352E+01 -.131E+02 -.318E+02 0.153E-02 0.138E-02 -.361E-03 -.196E+01 0.221E+03 0.127E+04 0.227E+01 -.260E+03 -.131E+04 -.314E+00 0.391E+02 0.369E+02 -.321E-03 0.133E-01 0.677E-02 0.567E+01 -.185E+03 0.844E+02 -.703E+01 0.221E+03 -.119E+03 0.135E+01 -.361E+02 0.350E+02 0.580E-03 -.138E-02 0.105E-02 0.570E+02 0.110E+03 0.500E+03 -.626E+02 -.124E+03 -.471E+03 0.561E+01 0.139E+02 -.297E+02 -.279E-02 -.585E-02 0.120E-01 0.567E+01 -.185E+03 0.844E+02 -.703E+01 0.221E+03 -.119E+03 0.135E+01 -.361E+02 0.350E+02 0.887E-03 0.545E-03 0.132E-02 0.570E+02 0.110E+03 0.500E+03 -.626E+02 -.124E+03 -.471E+03 0.561E+01 0.139E+02 -.297E+02 0.140E-02 0.862E-02 -.136E-01 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.483E+01 0.161E-02 0.176E-02 -.159E-02 -.245E+03 -.942E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.355E+02 -.184E+02 0.683E+01 0.355E-02 0.506E-02 -.407E-03 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.483E+01 0.176E-02 0.183E-02 -.510E-03 -.245E+03 -.942E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.355E+02 -.184E+02 0.683E+01 -.134E-01 -.919E-02 -.597E-02 -.205E+02 -.221E+02 0.229E+03 0.124E+02 0.235E+02 -.268E+03 0.812E+01 -.140E+01 0.389E+02 -.350E-02 -.133E-02 0.111E-02 0.238E+02 0.379E+02 0.581E+03 -.171E+02 -.486E+02 -.554E+03 -.665E+01 0.107E+02 -.266E+02 0.662E-02 -.140E-01 -.696E-02 -.205E+02 -.221E+02 0.229E+03 0.124E+02 0.235E+02 -.268E+03 0.812E+01 -.140E+01 0.389E+02 -.255E-02 0.257E-02 -.103E-02 0.238E+02 0.379E+02 0.581E+03 -.171E+02 -.486E+02 -.554E+03 -.665E+01 0.107E+02 -.266E+02 -.232E-02 0.394E-02 -.357E-02 -.345E+02 0.301E+02 0.623E+02 0.720E+02 -.430E+02 -.450E+02 -.375E+02 0.129E+02 -.173E+02 -.366E-02 0.583E-02 -.635E-02 0.516E+02 -.584E+02 0.780E+03 -.776E+02 0.694E+02 -.773E+03 0.260E+02 -.111E+02 -.737E+01 0.408E-02 0.127E-01 0.884E-03 -.345E+02 0.301E+02 0.623E+02 0.720E+02 -.430E+02 -.450E+02 -.375E+02 0.129E+02 -.173E+02 -.271E-02 0.200E-02 -.533E-02 0.516E+02 -.583E+02 0.780E+03 -.776E+02 0.694E+02 -.773E+03 0.260E+02 -.111E+02 -.737E+01 -.355E-02 -.125E-01 0.218E-02 0.484E+02 -.241E+02 0.190E+03 -.691E+02 0.396E+02 -.162E+03 0.206E+02 -.155E+02 -.280E+02 -.468E-02 -.456E-02 -.741E-02 -.518E+02 -.648E+01 0.504E+03 0.368E+02 -.895E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 0.350E-02 -.266E-02 0.139E-02 0.484E+02 -.241E+02 0.190E+03 -.691E+02 0.396E+02 -.162E+03 0.206E+02 -.155E+02 -.280E+02 -.467E-02 -.132E-02 0.212E-02 -.518E+02 -.648E+01 0.504E+03 0.368E+02 -.895E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 -.293E-02 -.103E-02 -.929E-02 0.829E+01 -.205E+01 -.748E+03 -.249E+02 0.314E+01 0.775E+03 0.166E+02 -.110E+01 -.269E+02 0.603E-03 0.419E-03 -.469E-02 0.859E+01 0.373E+01 -.108E+04 -.254E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.268E+02 0.194E-02 0.122E-02 -.247E-02 0.829E+01 -.205E+01 -.748E+03 -.249E+02 0.314E+01 0.775E+03 0.166E+02 -.110E+01 -.269E+02 0.625E-03 0.716E-03 -.486E-02 0.859E+01 0.373E+01 -.108E+04 -.254E+02 0.167E+02 0.110E+04 0.168E+02 -.205E+02 -.268E+02 0.195E-02 0.129E-02 -.233E-02 0.590E+01 0.319E+01 -.811E+03 0.821E+01 -.138E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.798E-04 0.209E-02 -.347E-02 -.289E+02 0.152E+02 -.105E+04 0.656E+02 -.724E+01 0.106E+04 -.367E+02 -.802E+01 -.650E+01 0.519E-02 -.576E-04 -.161E-02 0.590E+01 0.319E+01 -.811E+03 0.821E+01 -.138E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.529E-04 0.182E-02 -.331E-02 -.289E+02 0.152E+02 -.105E+04 0.656E+02 -.724E+01 0.106E+04 -.367E+02 -.802E+01 -.650E+01 0.520E-02 -.107E-03 -.173E-02 -.113E+02 -.411E+02 -.109E+04 0.243E+02 0.490E+02 0.105E+04 -.129E+02 -.793E+01 0.382E+02 -.212E-04 -.276E-02 0.819E-03 0.747E+01 -.308E+01 -.433E+03 -.699E+01 0.119E+02 0.460E+03 -.506E+00 -.884E+01 -.273E+02 0.281E-02 0.995E-03 -.548E-03 -.113E+02 -.411E+02 -.109E+04 0.243E+02 0.490E+02 0.105E+04 -.129E+02 -.793E+01 0.382E+02 -.192E-04 -.283E-02 0.831E-03 0.747E+01 -.308E+01 -.433E+03 -.699E+01 0.119E+02 0.460E+03 -.506E+00 -.884E+01 -.273E+02 0.288E-02 0.536E-03 -.120E-02 0.141E+02 -.435E+02 -.290E+02 -.165E+02 0.489E+02 0.347E+02 0.247E+01 -.541E+01 -.569E+01 0.507E-04 -.243E-03 -.225E-03 0.284E+01 0.169E+02 0.173E+03 -.990E+00 -.200E+02 -.178E+03 -.186E+01 0.303E+01 0.488E+01 0.207E-02 -.256E-02 -.193E-02 0.141E+02 -.435E+02 -.290E+02 -.165E+02 0.489E+02 0.347E+02 0.247E+01 -.541E+01 -.569E+01 0.109E-03 0.129E-04 -.589E-03 0.284E+01 0.169E+02 0.173E+03 -.990E+00 -.200E+02 -.178E+03 -.186E+01 0.303E+01 0.488E+01 -.139E-02 0.196E-02 0.509E-03 -.457E+02 0.327E+02 -.287E+01 0.513E+02 -.377E+02 0.627E+01 -.559E+01 0.494E+01 -.338E+01 -.222E-03 -.178E-03 -.195E-03 0.369E+02 -.217E+02 0.128E+03 -.417E+02 0.266E+02 -.130E+03 0.482E+01 -.493E+01 0.187E+01 0.332E-03 -.161E-02 0.164E-03 -.457E+02 0.327E+02 -.287E+01 0.513E+02 -.377E+02 0.627E+01 -.559E+01 0.494E+01 -.338E+01 -.625E-04 0.435E-03 -.355E-03 0.369E+02 -.217E+02 0.128E+03 -.417E+02 0.266E+02 -.130E+03 0.482E+01 -.493E+01 0.187E+01 -.744E-03 0.208E-02 -.166E-02 0.535E+02 0.451E+02 0.579E+02 -.594E+02 -.499E+02 -.614E+02 0.581E+01 0.482E+01 0.345E+01 -.535E-03 0.386E-03 -.624E-03 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.640E+01 -.356E+01 -.691E+00 0.101E-02 0.189E-02 -.138E-02 0.535E+02 0.451E+02 0.579E+02 -.594E+02 -.499E+02 -.614E+02 0.581E+01 0.482E+01 0.345E+01 -.362E-03 -.453E-03 -.576E-03 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.640E+01 -.356E+01 -.691E+00 -.118E-02 -.170E-02 0.521E-03 0.330E+02 -.632E+02 0.101E+02 -.363E+02 0.708E+02 -.966E+01 0.320E+01 -.761E+01 -.401E+00 -.188E-03 0.513E-03 -.788E-03 -.121E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.884E+00 0.591E+01 0.449E+01 0.871E-03 0.316E-02 -.262E-03 0.330E+02 -.632E+02 0.101E+02 -.363E+02 0.708E+02 -.966E+01 0.320E+01 -.761E+01 -.401E+00 -.531E-04 0.573E-04 -.247E-03 -.121E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.196E+03 -.884E+00 0.591E+01 0.449E+01 -.111E-02 -.336E-02 -.559E-03 -.672E+02 -.713E+01 0.633E+02 0.749E+02 0.697E+01 -.653E+02 -.761E+01 0.144E+00 0.204E+01 -.309E-03 -.403E-03 -.139E-02 -.213E+01 -.299E+01 0.158E+03 -.807E+00 0.354E+01 -.163E+03 0.293E+01 -.525E+00 0.466E+01 0.136E-02 -.243E-03 0.104E-02 -.672E+02 -.713E+01 0.633E+02 0.749E+02 0.697E+01 -.653E+02 -.761E+01 0.144E+00 0.204E+01 0.822E-04 0.253E-03 0.380E-03 -.213E+01 -.299E+01 0.158E+03 -.807E+00 0.354E+01 -.163E+03 0.293E+01 -.525E+00 0.466E+01 -.182E-02 0.382E-04 -.276E-02 0.302E+02 0.346E+02 0.830E+02 -.326E+02 -.391E+02 -.871E+02 0.241E+01 0.451E+01 0.403E+01 -.142E-05 0.594E-04 -.178E-02 -.609E+02 -.387E+02 0.107E+03 0.677E+02 0.430E+02 -.108E+03 -.679E+01 -.423E+01 0.118E+01 0.453E-03 0.245E-03 0.688E-04 0.302E+02 0.346E+02 0.830E+02 -.326E+02 -.391E+02 -.871E+02 0.241E+01 0.451E+01 0.403E+01 -.234E-03 -.480E-05 0.865E-03 -.609E+02 -.387E+02 0.107E+03 0.677E+02 0.430E+02 -.108E+03 -.679E+01 -.423E+01 0.118E+01 0.196E-03 -.321E-03 -.114E-02 0.484E+01 -.172E+02 -.460E+02 -.613E+01 0.212E+02 0.408E+02 0.129E+01 -.397E+01 0.524E+01 0.155E-03 -.125E-03 -.483E-03 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.157E+03 0.801E+00 0.762E+01 0.160E+01 -.265E-04 0.172E-04 -.242E-03 0.484E+01 -.172E+02 -.460E+02 -.613E+01 0.212E+02 0.408E+02 0.129E+01 -.397E+01 0.524E+01 0.160E-03 -.684E-04 -.555E-03 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.157E+03 0.801E+00 0.762E+01 0.160E+01 -.250E-04 0.141E-04 -.211E-03 -.480E+02 0.141E+02 -.972E+02 0.539E+02 -.179E+02 0.955E+02 -.595E+01 0.381E+01 0.167E+01 -.359E-04 0.993E-05 -.500E-03 -.498E+02 -.142E+02 -.138E+03 0.557E+02 0.162E+02 0.134E+03 -.584E+01 -.200E+01 0.384E+01 -.845E-04 0.577E-04 -.287E-03 -.480E+02 0.141E+02 -.972E+02 0.539E+02 -.179E+02 0.955E+02 -.595E+01 0.381E+01 0.167E+01 -.291E-04 0.763E-04 -.516E-03 -.498E+02 -.142E+02 -.138E+03 0.557E+02 0.162E+02 0.134E+03 -.584E+01 -.200E+01 0.384E+01 -.815E-04 0.786E-04 -.258E-03 0.417E+02 0.194E+02 -.110E+03 -.472E+02 -.234E+02 0.108E+03 0.550E+01 0.395E+01 0.163E+01 -.176E-03 0.102E-04 -.373E-03 0.710E+02 -.276E+02 -.213E+03 -.782E+02 0.304E+02 0.216E+03 0.717E+01 -.287E+01 -.317E+01 -.791E-04 0.434E-04 0.626E-04 0.417E+02 0.194E+02 -.110E+03 -.472E+02 -.234E+02 0.108E+03 0.550E+01 0.395E+01 0.163E+01 -.173E-03 -.493E-04 -.360E-03 0.710E+02 -.276E+02 -.213E+03 -.782E+02 0.304E+02 0.216E+03 0.717E+01 -.287E+01 -.317E+01 -.783E-04 0.352E-04 0.478E-04 -.338E+01 -.192E+02 -.533E+02 0.447E+01 0.234E+02 0.479E+02 -.109E+01 -.418E+01 0.540E+01 -.161E-04 0.407E-04 -.223E-03 0.697E+01 0.482E+02 -.131E+03 -.870E+01 -.541E+02 0.128E+03 0.174E+01 0.588E+01 0.381E+01 0.196E-03 -.384E-04 -.363E-03 -.338E+01 -.192E+02 -.533E+02 0.447E+01 0.234E+02 0.479E+02 -.109E+01 -.418E+01 0.540E+01 -.743E-05 -.144E-04 -.151E-03 0.697E+01 0.482E+02 -.131E+03 -.870E+01 -.541E+02 0.128E+03 0.174E+01 0.588E+01 0.381E+01 0.198E-03 -.330E-04 -.395E-03 0.629E+02 -.429E+02 -.223E+03 -.691E+02 0.470E+02 0.227E+03 0.621E+01 -.412E+01 -.387E+01 -.184E-03 -.117E-03 0.284E-03 0.386E+02 0.358E+01 -.444E+01 -.451E+02 -.435E+01 -.111E+00 0.652E+01 0.761E+00 0.455E+01 -.690E-04 -.124E-03 -.277E-03 0.629E+02 -.429E+02 -.223E+03 -.691E+02 0.470E+02 0.227E+03 0.621E+01 -.412E+01 -.387E+01 -.183E-03 -.123E-03 0.287E-03 0.386E+02 0.358E+01 -.444E+01 -.451E+02 -.435E+01 -.111E+00 0.652E+01 0.761E+00 0.455E+01 -.439E-04 -.225E-03 -.426E-03 -.396E+02 0.465E+02 -.239E+03 0.435E+02 -.516E+02 0.244E+03 -.394E+01 0.516E+01 -.531E+01 0.580E-04 -.423E-04 0.174E-03 -.323E+02 0.187E+02 -.110E+02 0.386E+02 -.211E+02 0.717E+01 -.628E+01 0.234E+01 0.385E+01 -.628E-04 0.118E-03 -.312E-03 -.396E+02 0.465E+02 -.239E+03 0.435E+02 -.516E+02 0.244E+03 -.394E+01 0.516E+01 -.531E+01 0.579E-04 -.362E-04 0.175E-03 -.323E+02 0.187E+02 -.110E+02 0.386E+02 -.211E+02 0.717E+01 -.628E+01 0.234E+01 0.385E+01 -.638E-04 0.197E-03 -.137E-03 ----------------------------------------------------------------------------------------------- 0.156E+02 0.432E+02 0.944E+02 -.291E-12 0.213E-13 -.483E-11 -.156E+02 -.432E+02 -.943E+02 0.546E-02 -.974E-02 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13386 -0.11285 15.12307 0.009870 0.025239 0.006482 3.47137 4.83745 15.12307 0.009870 0.025239 0.006482 6.89590 9.10383 21.19488 0.005097 0.018875 -0.022431 3.29066 4.15354 21.19488 0.005097 0.018875 -0.022431 3.14961 8.13836 18.86484 -0.000230 0.038638 -0.057003 3.85540 1.63981 12.59385 -0.033543 0.006799 0.001758 6.75485 3.18807 18.86484 -0.000230 0.038638 -0.057003 0.25016 6.59011 12.59385 -0.033543 0.006799 0.001758 0.79000 2.37818 18.70555 0.030198 -0.004281 0.018720 6.40554 7.60628 12.38844 -0.010962 -0.035797 -0.000501 4.39524 7.32848 18.70555 0.030198 -0.004281 0.018720 2.80031 2.65599 12.38844 -0.010962 -0.035797 -0.000501 3.21540 8.79791 20.26837 0.013369 0.002276 0.056509 3.86178 0.57116 11.62608 -0.013911 -0.003196 0.019838 6.82064 3.84762 20.26837 0.013369 0.002276 0.056509 0.25654 5.52145 11.62608 -0.013911 -0.003196 0.019838 3.04780 9.17635 17.86488 -0.012297 0.005136 0.026892 3.62639 1.01931 14.02251 -0.006440 0.009637 -0.008719 6.65304 4.22606 17.86488 -0.012297 0.005136 0.026892 0.02115 5.96961 14.02251 -0.006440 0.009637 -0.008719 1.98620 7.21136 18.88564 -0.011869 -0.040037 0.026966 5.19377 2.34043 12.69032 0.022200 0.005496 0.007898 5.59144 2.26107 18.88564 -0.011869 -0.040037 0.026966 1.58854 7.29073 12.69032 0.022200 0.005496 0.007898 1.28607 0.77571 16.39621 -0.027651 0.008430 0.024594 5.37513 8.89742 14.32446 0.021369 -0.007862 -0.039183 4.89130 5.72600 16.39621 -0.027651 0.008430 0.024594 1.76990 3.94712 14.32446 0.021369 -0.007862 -0.039183 2.07043 4.98371 16.83692 0.014220 -0.002188 -0.017059 4.85051 4.76157 13.71330 -0.011619 -0.018521 -0.000850 5.67566 0.03341 16.83692 0.014220 -0.002188 -0.017059 1.24527 9.71187 13.71330 -0.011619 -0.018521 -0.000850 0.54677 7.81510 15.83189 -0.025385 -0.018615 -0.009182 6.61986 1.92836 14.73105 0.012222 -0.028474 0.060181 4.15200 2.86480 15.83189 -0.025385 -0.018615 -0.009182 3.01462 6.87866 14.73105 0.012222 -0.028474 0.060181 1.17246 0.61068 20.57325 0.009058 -0.028530 0.013945 1.29682 7.93514 21.93184 0.006955 0.013117 0.016456 4.77770 5.56098 20.57325 0.009058 -0.028530 0.013945 4.90205 2.98485 21.93184 0.006955 0.013117 0.016456 1.68283 5.41183 20.78049 -0.010084 -0.017964 -0.009313 1.98910 2.72232 22.07615 -0.024185 -0.015406 -0.005895 5.28806 0.46153 20.78049 -0.010084 -0.017964 -0.009313 5.59433 7.67261 22.07615 -0.024185 -0.015406 -0.005895 3.41171 5.05982 23.14479 0.016982 0.013242 -0.006931 3.22194 3.22617 19.43209 -0.028917 0.013016 -0.012424 7.01694 0.10953 23.14479 0.016982 0.013242 -0.006931 6.82718 8.17646 19.43209 -0.028917 0.013016 -0.012424 1.00168 1.40347 17.08804 0.013558 -0.030982 -0.017945 5.70090 8.38419 13.48615 -0.000338 0.001182 0.023911 4.60692 6.35376 17.08804 0.013558 -0.030982 -0.017945 2.09567 3.43390 13.48615 -0.000338 0.001182 0.023911 1.94724 0.19445 16.82394 0.000648 -0.013125 0.001499 4.70358 9.59588 14.05060 -0.002348 -0.006874 0.002058 5.55248 5.14475 16.82394 0.000648 -0.013125 0.001499 1.09835 4.64558 14.05060 -0.002348 -0.006874 0.002058 1.37099 4.43425 16.42935 -0.009378 -0.011634 0.002585 5.72684 5.23151 13.80326 0.023039 0.011977 0.000180 4.97623 9.38455 16.42935 -0.009378 -0.011634 0.002585 2.12161 0.28121 13.80326 0.023039 0.011977 0.000180 1.67352 5.87737 16.87336 -0.006132 0.034116 -0.010584 4.98396 3.96663 13.12525 0.003237 -0.001974 0.002125 5.27875 0.92708 16.87336 -0.006132 0.034116 -0.010584 1.37873 8.91693 13.12525 0.003237 -0.001974 0.002125 1.50052 7.79385 15.57163 0.012173 0.001623 -0.004379 6.06513 2.04311 13.84990 -0.014121 0.006794 -0.043081 5.10575 2.84355 15.57163 0.012173 0.001623 -0.004379 2.45990 6.99341 13.84990 -0.014121 0.006794 -0.043081 0.18882 7.10599 15.18197 -0.015277 0.016159 -0.002628 0.23218 2.44394 14.57894 0.016691 0.006436 -0.013181 3.79405 2.15570 15.18197 -0.015277 0.016159 -0.002628 3.83741 7.39423 14.57894 0.016691 0.006436 -0.013181 0.98359 1.21173 19.77378 -0.015567 -0.014847 0.000457 1.20382 6.97336 21.71746 0.002726 0.006906 -0.043098 4.58882 6.16202 19.77378 -0.015567 -0.014847 0.000457 4.80905 2.02306 21.71746 0.002726 0.006906 -0.043098 1.99141 0.08267 20.33271 -0.043058 0.023209 0.027294 2.09981 8.19827 21.39010 0.000162 0.003389 -0.025427 5.59664 5.03296 20.33271 -0.043058 0.023209 0.027294 5.70505 3.24798 21.39010 0.000162 0.003389 -0.025427 0.88639 4.84153 20.52988 0.015415 0.006739 0.027888 1.14743 3.04919 22.43711 0.020567 0.011919 -0.016586 4.49162 -0.10876 20.52988 0.015415 0.006739 0.027888 4.75266 7.99949 22.43711 0.020567 0.011919 -0.016586 1.83634 6.02340 19.98668 0.019400 -0.012145 -0.021959 1.72619 1.91051 21.54349 0.024811 0.032234 -0.007911 5.44158 1.07310 19.98668 0.019400 -0.012145 -0.021959 5.33143 6.86080 21.54349 0.024811 0.032234 -0.007911 2.69413 5.51956 23.61377 -0.010140 -0.007588 -0.008297 2.42191 3.12746 18.86483 0.008979 0.001505 0.031736 6.29936 0.56927 23.61377 -0.010140 -0.007588 -0.008297 6.02715 8.07776 18.86483 0.008979 0.001505 0.031736 0.24320 -0.48252 23.78387 -0.009422 0.003318 -0.010461 0.41839 7.87524 18.93359 0.019930 -0.007369 0.015060 3.84843 4.46778 23.78387 -0.009422 0.003318 -0.010461 4.02363 2.92494 18.93359 0.019930 -0.007369 0.015060 ----------------------------------------------------------------------------------- total drift: -0.001629 -0.002028 0.002828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5832323000 eV energy without entropy= -504.5683567106 energy(sigma->0) = -504.57579451 d Force = 0.1504389E-02[ 0.120E-02, 0.181E-02] d Energy = 0.1515303E-02-0.109E-04 d Force =-0.9530557E+01[-0.952E+01,-0.954E+01] d Ewald =-0.9530556E+01-0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001515 1 .order -0.001504 -0.001811 -0.001198 (g-gl).g = 0.994E-02 g.g = 0.971E-02 gl.gl = 0.743E-02 g(Force) = 0.971E-02 g(Stress)= 0.000E+00 ortho =-0.733E-04 gamma = 1.33911 trial = 0.18847 opt step = 0.55620 (harmonic = 0.55620) maximal distance =0.00709053 next E = -504.584390 (d E = -0.00267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4254646E-02 (-0.1750189E+00) number of electron 319.9999996 magnetization augmentation part 24.2866221 magnetization free energy = -0.499363136262E+03 energy without entropy= -0.499349258318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4093620E-02 (-0.3937891E-02) number of electron 319.9999995 magnetization augmentation part 24.2704003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 0.7215 free energy = -0.499367229881E+03 energy without entropy= -0.499349146946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1725426E-02 (-0.4904820E-03) number of electron 319.9999996 magnetization augmentation part 24.3057975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.0784 0.2468 free energy = -0.499368955307E+03 energy without entropy= -0.499362392197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2552648E-02 (-0.1141424E-03) number of electron 319.9999996 magnetization augmentation part 24.2846933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 1.3820 0.7769 0.2480 free energy = -0.499366402659E+03 energy without entropy= -0.499352072512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4520767E-03 (-0.7927294E-03) number of electron 319.9999996 magnetization augmentation part 24.2831552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.0551 0.9174 0.2414 0.2414 free energy = -0.499366854736E+03 energy without entropy= -0.499352318090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4915900E-03 (-0.1823002E-03) number of electron 319.9999996 magnetization augmentation part 24.2828797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 2.2452 0.9503 0.9503 0.2459 0.2459 free energy = -0.499366363146E+03 energy without entropy= -0.499351399272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1078530E-05 (-0.1497358E-04) number of electron 319.9999996 magnetization augmentation part 24.2842467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 2.2742 1.0427 1.0427 0.7269 0.2467 0.2467 free energy = -0.499366362067E+03 energy without entropy= -0.499351772334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8027164E-06 (-0.1187451E-05) number of electron 319.9999996 magnetization augmentation part 24.2842467 magnetization free energy = -0.499366361264E+03 energy without entropy= -0.499351808419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5664 2 -41.5664 3 -44.5573 4 -44.5573 5 -99.8189 6 -96.0075 7 -99.8189 8 -96.0075 9 -79.5904 10 -75.7017 11 -79.5904 12 -75.7014 13 -79.8179 14 -75.3145 15 -79.8179 16 -75.3149 17 -79.1631 18 -76.1440 19 -79.1631 20 -76.1439 21 -79.5083 22 -75.9430 23 -79.5083 24 -75.9433 25 -78.3452 26 -77.0483 27 -78.3452 28 -77.0483 29 -78.6260 30 -76.5642 31 -78.6260 32 -76.5643 33 -77.5052 34 -77.3689 35 -77.5052 36 -77.3689 37 -80.5167 38 -80.6177 39 -80.5167 40 -80.6177 41 -80.4547 42 -80.7923 43 -80.4547 44 -80.7923 45 -81.7243 46 -79.7908 47 -81.7243 48 -79.7908 49 -42.2714 50 -39.5426 51 -42.2714 52 -39.5426 53 -42.0790 54 -40.1672 55 -42.0790 56 -40.1672 57 -42.3428 58 -39.8306 59 -42.3428 60 -39.8306 61 -42.3618 62 -39.7511 63 -42.3618 64 -39.7510 65 -41.1953 66 -39.6515 67 -41.1953 68 -39.6515 69 -40.2130 70 -41.1137 71 -40.2129 72 -41.1137 73 -43.3151 74 -44.1510 75 -43.3151 76 -44.1510 77 -43.7496 78 -43.8267 79 -43.7496 80 -43.8267 81 -43.4786 82 -44.9000 83 -43.4786 84 -44.9000 85 -43.4015 86 -43.7548 87 -43.4015 88 -43.7548 89 -45.5964 90 -43.1848 91 -45.5964 92 -43.1848 93 -45.4575 94 -43.0464 95 -45.4575 96 -43.0464 E-fermi : -1.8322 XC(G=0): -4.3168 alpha+bet : -3.1374 Fermi energy: -1.8322172577 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2663 2.00000 2 -28.2496 2.00000 3 -26.3931 2.00000 4 -26.3862 2.00000 5 -25.5819 2.00000 6 -25.5294 2.00000 7 -25.3823 2.00000 8 -25.3451 2.00000 9 -25.1772 2.00000 10 -24.9952 2.00000 11 -24.9141 2.00000 12 -24.8900 2.00000 13 -24.4542 2.00000 14 -24.4477 2.00000 15 -24.4227 2.00000 16 -24.4026 2.00000 17 -24.1215 2.00000 18 -24.0977 2.00000 19 -24.0921 2.00000 20 -24.0631 2.00000 21 -23.9150 2.00000 22 -23.7993 2.00000 23 -23.3704 2.00000 24 -23.3568 2.00000 25 -23.1012 2.00000 26 -23.0856 2.00000 27 -22.1892 2.00000 28 -22.1840 2.00000 29 -21.8345 2.00000 30 -21.8342 2.00000 31 -21.5755 2.00000 32 -21.4896 2.00000 33 -21.2492 2.00000 34 -21.1602 2.00000 35 -20.3426 2.00000 36 -20.3070 2.00000 37 -20.2726 2.00000 38 -20.2362 2.00000 39 -20.1009 2.00000 40 -20.0182 2.00000 41 -14.5953 2.00000 42 -14.3067 2.00000 43 -14.2892 2.00000 44 -14.1649 2.00000 45 -13.6056 2.00000 46 -13.4516 2.00000 47 -13.2556 2.00000 48 -13.1723 2.00000 49 -13.1148 2.00000 50 -12.8306 2.00000 51 -12.7675 2.00000 52 -12.6240 2.00000 53 -12.5281 2.00000 54 -12.4686 2.00000 55 -11.8598 2.00000 56 -11.6823 2.00000 57 -11.5248 2.00000 58 -11.4270 2.00000 59 -11.3656 2.00000 60 -11.3270 2.00000 61 -11.2738 2.00000 62 -11.1591 2.00000 63 -11.0816 2.00000 64 -10.9574 2.00000 65 -10.8164 2.00000 66 -10.7458 2.00000 67 -10.6044 2.00000 68 -10.5598 2.00000 69 -10.4248 2.00000 70 -10.3075 2.00000 71 -10.1781 2.00000 72 -10.0627 2.00000 73 -10.0064 2.00000 74 -9.9581 2.00000 75 -9.9221 2.00000 76 -9.8913 2.00000 77 -9.8651 2.00000 78 -9.7601 2.00000 79 -9.6375 2.00000 80 -9.5727 2.00000 81 -9.5564 2.00000 82 -9.4997 2.00000 83 -9.4087 2.00000 84 -9.3992 2.00000 85 -9.1689 2.00000 86 -8.6724 2.00000 87 -8.6384 2.00000 88 -8.4767 2.00000 89 -8.4739 2.00000 90 -8.3647 2.00000 91 -8.3225 2.00000 92 -8.2667 2.00000 93 -8.2162 2.00000 94 -8.1663 2.00000 95 -8.1410 2.00000 96 -8.1112 2.00000 97 -7.9866 2.00000 98 -7.9579 2.00000 99 -7.8758 2.00000 100 -7.7881 2.00000 101 -7.7751 2.00000 102 -7.7531 2.00000 103 -7.7027 2.00000 104 -7.6951 2.00000 105 -7.6223 2.00000 106 -7.6158 2.00000 107 -7.6082 2.00000 108 -7.5368 2.00000 109 -7.5311 2.00000 110 -7.4787 2.00000 111 -7.4588 2.00000 112 -7.4536 2.00000 113 -7.4367 2.00000 114 -7.2256 2.00000 115 -7.0981 2.00000 116 -6.9456 2.00000 117 -6.7799 2.00000 118 -6.7465 2.00000 119 -6.7056 2.00000 120 -6.6914 2.00000 121 -6.6265 2.00000 122 -6.5823 2.00000 123 -6.5236 2.00000 124 -6.4262 2.00000 125 -6.2676 2.00000 126 -6.0677 2.00000 127 -6.0244 2.00000 128 -5.9441 2.00000 129 -5.8825 2.00000 130 -5.8804 2.00000 131 -5.8414 2.00000 132 -5.7552 2.00000 133 -5.4335 2.00000 134 -5.3560 2.00000 135 -5.2371 2.00000 136 -5.2094 2.00000 137 -5.0108 2.00000 138 -4.9527 2.00000 139 -4.8705 2.00000 140 -4.7214 2.00000 141 -4.5503 2.00000 142 -4.4449 2.00000 143 -4.3933 2.00000 144 -4.3083 2.00000 145 -4.2242 2.00000 146 -4.1639 2.00000 147 -3.9342 2.00000 148 -3.9044 2.00000 149 -3.7752 2.00000 150 -3.7713 2.00000 151 -3.6748 2.00000 152 -3.6731 2.00000 153 -3.4798 2.00000 154 -3.4108 2.00000 155 -2.4713 2.00000 156 -2.3899 2.00000 157 -2.2104 2.00000 158 -2.1200 2.00000 159 -1.9105 1.97311 160 -1.8796 1.81964 161 -1.8226 0.78466 162 -0.6033 0.00000 163 -0.0988 0.00000 164 -0.0361 0.00000 165 0.6406 0.00000 166 1.0061 0.00000 167 1.4486 0.00000 168 1.5456 0.00000 169 1.7233 0.00000 170 1.8342 0.00000 171 2.0474 0.00000 172 2.1684 0.00000 173 2.4078 0.00000 174 2.4810 0.00000 175 2.6697 0.00000 176 2.6846 0.00000 177 2.8012 0.00000 178 2.8915 0.00000 179 3.0042 0.00000 180 3.0891 0.00000 181 3.0998 0.00000 182 3.2104 0.00000 183 3.2111 0.00000 184 3.3665 0.00000 185 3.3807 0.00000 186 3.5145 0.00000 187 3.5250 0.00000 188 3.6032 0.00000 189 3.6408 0.00000 190 3.8053 0.00000 191 3.8158 0.00000 192 4.0129 0.00000 193 4.0443 0.00000 194 4.1570 0.00000 195 4.2068 0.00000 196 4.2391 0.00000 197 4.3079 0.00000 198 4.3873 0.00000 199 4.5057 0.00000 200 4.5559 0.00000 201 4.6326 0.00000 202 4.7311 0.00000 203 4.9223 0.00000 204 4.9267 0.00000 205 4.9796 0.00000 206 5.0513 0.00000 207 5.1086 0.00000 208 5.2192 0.00000 209 5.3417 0.00000 210 5.3511 0.00000 211 5.3807 0.00000 212 5.4021 0.00000 213 5.4856 0.00000 214 5.6000 0.00000 215 5.6013 0.00000 216 5.6415 0.00000 217 5.7101 0.00000 218 5.7219 0.00000 219 5.7867 0.00000 220 5.8501 0.00000 221 5.8619 0.00000 222 5.9425 0.00000 223 5.9471 0.00000 224 5.9951 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2600 2.00000 2 -28.2516 2.00000 3 -26.3913 2.00000 4 -26.3878 2.00000 5 -25.5697 2.00000 6 -25.5435 2.00000 7 -25.3751 2.00000 8 -25.3566 2.00000 9 -25.1348 2.00000 10 -25.0406 2.00000 11 -24.9204 2.00000 12 -24.9081 2.00000 13 -24.5025 2.00000 14 -24.4948 2.00000 15 -24.4170 2.00000 16 -24.4069 2.00000 17 -24.1586 2.00000 18 -24.1534 2.00000 19 -23.9917 2.00000 20 -23.9674 2.00000 21 -23.8703 2.00000 22 -23.7990 2.00000 23 -23.3706 2.00000 24 -23.3637 2.00000 25 -23.0957 2.00000 26 -23.0877 2.00000 27 -22.1857 2.00000 28 -22.1827 2.00000 29 -21.8591 2.00000 30 -21.8576 2.00000 31 -21.5346 2.00000 32 -21.4901 2.00000 33 -21.2226 2.00000 34 -21.1813 2.00000 35 -20.3240 2.00000 36 -20.3051 2.00000 37 -20.2823 2.00000 38 -20.2651 2.00000 39 -20.0729 2.00000 40 -20.0319 2.00000 41 -14.5735 2.00000 42 -14.3907 2.00000 43 -14.2999 2.00000 44 -14.2931 2.00000 45 -13.6017 2.00000 46 -13.5110 2.00000 47 -13.2501 2.00000 48 -13.1933 2.00000 49 -12.9584 2.00000 50 -12.9367 2.00000 51 -12.8408 2.00000 52 -12.7437 2.00000 53 -12.5100 2.00000 54 -12.3375 2.00000 55 -11.8083 2.00000 56 -11.7616 2.00000 57 -11.4672 2.00000 58 -11.4402 2.00000 59 -11.2366 2.00000 60 -11.2068 2.00000 61 -11.1462 2.00000 62 -11.1118 2.00000 63 -11.0110 2.00000 64 -10.9167 2.00000 65 -10.8093 2.00000 66 -10.7098 2.00000 67 -10.6444 2.00000 68 -10.5760 2.00000 69 -10.4487 2.00000 70 -10.3852 2.00000 71 -10.1255 2.00000 72 -10.0318 2.00000 73 -9.9799 2.00000 74 -9.9574 2.00000 75 -9.9415 2.00000 76 -9.8804 2.00000 77 -9.7807 2.00000 78 -9.7594 2.00000 79 -9.7141 2.00000 80 -9.6618 2.00000 81 -9.5212 2.00000 82 -9.4630 2.00000 83 -9.4260 2.00000 84 -9.3659 2.00000 85 -9.1277 2.00000 86 -8.8347 2.00000 87 -8.5990 2.00000 88 -8.4911 2.00000 89 -8.4696 2.00000 90 -8.3862 2.00000 91 -8.3369 2.00000 92 -8.2925 2.00000 93 -8.1915 2.00000 94 -8.1769 2.00000 95 -8.0836 2.00000 96 -8.0598 2.00000 97 -7.9472 2.00000 98 -7.9381 2.00000 99 -7.9090 2.00000 100 -7.8877 2.00000 101 -7.8183 2.00000 102 -7.8108 2.00000 103 -7.7554 2.00000 104 -7.7141 2.00000 105 -7.6938 2.00000 106 -7.5873 2.00000 107 -7.5831 2.00000 108 -7.5503 2.00000 109 -7.5097 2.00000 110 -7.5088 2.00000 111 -7.4441 2.00000 112 -7.4320 2.00000 113 -7.3931 2.00000 114 -7.3407 2.00000 115 -7.0112 2.00000 116 -6.9777 2.00000 117 -6.7803 2.00000 118 -6.7564 2.00000 119 -6.6868 2.00000 120 -6.6596 2.00000 121 -6.6400 2.00000 122 -6.6028 2.00000 123 -6.4038 2.00000 124 -6.3904 2.00000 125 -6.2280 2.00000 126 -6.1078 2.00000 127 -6.0707 2.00000 128 -6.0688 2.00000 129 -5.8811 2.00000 130 -5.8807 2.00000 131 -5.8584 2.00000 132 -5.8549 2.00000 133 -5.4664 2.00000 134 -5.4079 2.00000 135 -5.2207 2.00000 136 -5.1934 2.00000 137 -4.9981 2.00000 138 -4.9748 2.00000 139 -4.8602 2.00000 140 -4.7897 2.00000 141 -4.5151 2.00000 142 -4.4742 2.00000 143 -4.3374 2.00000 144 -4.2991 2.00000 145 -4.2354 2.00000 146 -4.2230 2.00000 147 -3.9249 2.00000 148 -3.9235 2.00000 149 -3.7649 2.00000 150 -3.7512 2.00000 151 -3.6921 2.00000 152 -3.6866 2.00000 153 -3.4524 2.00000 154 -3.4167 2.00000 155 -2.4424 2.00000 156 -2.4026 2.00000 157 -2.1842 2.00000 158 -2.1400 2.00000 159 -1.9089 1.96981 160 -1.8935 1.91693 161 -1.4800 0.00000 162 -0.7239 0.00000 163 -0.0546 0.00000 164 0.2341 0.00000 165 0.4110 0.00000 166 0.8852 0.00000 167 1.1058 0.00000 168 1.4958 0.00000 169 1.5817 0.00000 170 1.8583 0.00000 171 2.1431 0.00000 172 2.3251 0.00000 173 2.4152 0.00000 174 2.5379 0.00000 175 2.6694 0.00000 176 2.7355 0.00000 177 2.8542 0.00000 178 2.8899 0.00000 179 3.1077 0.00000 180 3.1681 0.00000 181 3.2427 0.00000 182 3.2934 0.00000 183 3.3543 0.00000 184 3.3786 0.00000 185 3.4079 0.00000 186 3.4240 0.00000 187 3.5570 0.00000 188 3.6648 0.00000 189 3.7987 0.00000 190 3.8344 0.00000 191 3.8462 0.00000 192 3.9370 0.00000 193 4.0515 0.00000 194 4.1168 0.00000 195 4.1646 0.00000 196 4.3562 0.00000 197 4.4808 0.00000 198 4.4875 0.00000 199 4.5399 0.00000 200 4.5971 0.00000 201 4.6680 0.00000 202 4.7376 0.00000 203 4.7853 0.00000 204 4.8385 0.00000 205 4.8671 0.00000 206 5.0097 0.00000 207 5.0480 0.00000 208 5.1772 0.00000 209 5.1795 0.00000 210 5.2705 0.00000 211 5.3811 0.00000 212 5.4245 0.00000 213 5.4730 0.00000 214 5.4932 0.00000 215 5.5652 0.00000 216 5.6169 0.00000 217 5.6748 0.00000 218 5.7804 0.00000 219 5.8049 0.00000 220 5.8139 0.00000 221 5.9085 0.00000 222 5.9105 0.00000 223 5.9821 0.00000 224 6.0911 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2580 2.00000 2 -28.2580 2.00000 3 -26.3897 2.00000 4 -26.3897 2.00000 5 -25.5526 2.00000 6 -25.5526 2.00000 7 -25.3860 2.00000 8 -25.3860 2.00000 9 -25.0503 2.00000 10 -25.0503 2.00000 11 -24.9212 2.00000 12 -24.9212 2.00000 13 -24.4515 2.00000 14 -24.4515 2.00000 15 -24.4127 2.00000 16 -24.4127 2.00000 17 -24.1170 2.00000 18 -24.1170 2.00000 19 -24.0739 2.00000 20 -24.0739 2.00000 21 -23.8494 2.00000 22 -23.8494 2.00000 23 -23.3639 2.00000 24 -23.3639 2.00000 25 -23.0941 2.00000 26 -23.0941 2.00000 27 -22.1868 2.00000 28 -22.1868 2.00000 29 -21.8350 2.00000 30 -21.8350 2.00000 31 -21.5311 2.00000 32 -21.5311 2.00000 33 -21.2083 2.00000 34 -21.2083 2.00000 35 -20.3212 2.00000 36 -20.3211 2.00000 37 -20.2546 2.00000 38 -20.2545 2.00000 39 -20.0600 2.00000 40 -20.0600 2.00000 41 -14.4363 2.00000 42 -14.4363 2.00000 43 -14.2972 2.00000 44 -14.2972 2.00000 45 -13.3654 2.00000 46 -13.3654 2.00000 47 -13.2805 2.00000 48 -13.2805 2.00000 49 -12.9826 2.00000 50 -12.9826 2.00000 51 -12.7220 2.00000 52 -12.7220 2.00000 53 -12.5740 2.00000 54 -12.5739 2.00000 55 -11.6544 2.00000 56 -11.6544 2.00000 57 -11.5090 2.00000 58 -11.5090 2.00000 59 -11.3181 2.00000 60 -11.3181 2.00000 61 -11.2162 2.00000 62 -11.2162 2.00000 63 -11.0250 2.00000 64 -11.0250 2.00000 65 -10.7626 2.00000 66 -10.7626 2.00000 67 -10.6011 2.00000 68 -10.6011 2.00000 69 -10.5175 2.00000 70 -10.5175 2.00000 71 -10.0763 2.00000 72 -10.0763 2.00000 73 -9.9906 2.00000 74 -9.9906 2.00000 75 -9.8645 2.00000 76 -9.8645 2.00000 77 -9.6667 2.00000 78 -9.6667 2.00000 79 -9.6271 2.00000 80 -9.6271 2.00000 81 -9.5615 2.00000 82 -9.5615 2.00000 83 -9.4703 2.00000 84 -9.4703 2.00000 85 -8.9779 2.00000 86 -8.9779 2.00000 87 -8.5133 2.00000 88 -8.5133 2.00000 89 -8.3956 2.00000 90 -8.3956 2.00000 91 -8.2853 2.00000 92 -8.2853 2.00000 93 -8.2323 2.00000 94 -8.2323 2.00000 95 -8.0792 2.00000 96 -8.0792 2.00000 97 -7.9666 2.00000 98 -7.9666 2.00000 99 -7.8429 2.00000 100 -7.8429 2.00000 101 -7.7776 2.00000 102 -7.7776 2.00000 103 -7.6426 2.00000 104 -7.6426 2.00000 105 -7.5965 2.00000 106 -7.5965 2.00000 107 -7.5545 2.00000 108 -7.5545 2.00000 109 -7.5261 2.00000 110 -7.5261 2.00000 111 -7.4960 2.00000 112 -7.4960 2.00000 113 -7.3446 2.00000 114 -7.3446 2.00000 115 -7.0727 2.00000 116 -7.0727 2.00000 117 -6.8275 2.00000 118 -6.8275 2.00000 119 -6.6409 2.00000 120 -6.6409 2.00000 121 -6.6210 2.00000 122 -6.6210 2.00000 123 -6.4390 2.00000 124 -6.4390 2.00000 125 -6.1276 2.00000 126 -6.1276 2.00000 127 -6.0077 2.00000 128 -6.0077 2.00000 129 -5.8877 2.00000 130 -5.8877 2.00000 131 -5.7977 2.00000 132 -5.7977 2.00000 133 -5.3775 2.00000 134 -5.3775 2.00000 135 -5.2318 2.00000 136 -5.2318 2.00000 137 -4.9811 2.00000 138 -4.9811 2.00000 139 -4.7825 2.00000 140 -4.7825 2.00000 141 -4.4901 2.00000 142 -4.4901 2.00000 143 -4.3438 2.00000 144 -4.3438 2.00000 145 -4.2312 2.00000 146 -4.2311 2.00000 147 -3.9208 2.00000 148 -3.9208 2.00000 149 -3.7454 2.00000 150 -3.7453 2.00000 151 -3.7061 2.00000 152 -3.7060 2.00000 153 -3.4394 2.00000 154 -3.4394 2.00000 155 -2.4249 2.00000 156 -2.4248 2.00000 157 -2.1654 2.00000 158 -2.1653 2.00000 159 -1.8982 1.93814 160 -1.8982 1.93785 161 -1.4239 0.00000 162 -1.4239 0.00000 163 0.3048 0.00000 164 0.3048 0.00000 165 1.0648 0.00000 166 1.0648 0.00000 167 1.1276 0.00000 168 1.1276 0.00000 169 1.6362 0.00000 170 1.6362 0.00000 171 1.9563 0.00000 172 1.9563 0.00000 173 2.4330 0.00000 174 2.4330 0.00000 175 2.7784 0.00000 176 2.7784 0.00000 177 2.9375 0.00000 178 2.9375 0.00000 179 3.1514 0.00000 180 3.1514 0.00000 181 3.1953 0.00000 182 3.1953 0.00000 183 3.3020 0.00000 184 3.3020 0.00000 185 3.4158 0.00000 186 3.4158 0.00000 187 3.6235 0.00000 188 3.6235 0.00000 189 3.7405 0.00000 190 3.7405 0.00000 191 3.9663 0.00000 192 3.9663 0.00000 193 4.2410 0.00000 194 4.2410 0.00000 195 4.2868 0.00000 196 4.2868 0.00000 197 4.3971 0.00000 198 4.3971 0.00000 199 4.4472 0.00000 200 4.4472 0.00000 201 4.7129 0.00000 202 4.7129 0.00000 203 4.7864 0.00000 204 4.7864 0.00000 205 4.9396 0.00000 206 4.9396 0.00000 207 5.0192 0.00000 208 5.0192 0.00000 209 5.1086 0.00000 210 5.1086 0.00000 211 5.3067 0.00000 212 5.3067 0.00000 213 5.4356 0.00000 214 5.4356 0.00000 215 5.6319 0.00000 216 5.6320 0.00000 217 5.6978 0.00000 218 5.6978 0.00000 219 5.7141 0.00000 220 5.7141 0.00000 221 5.8507 0.00000 222 5.8507 0.00000 223 5.9250 0.00000 224 5.9251 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2568 2.00000 2 -28.2547 2.00000 3 -26.3898 2.00000 4 -26.3893 2.00000 5 -25.5629 2.00000 6 -25.5351 2.00000 7 -25.3931 2.00000 8 -25.3913 2.00000 9 -25.0451 2.00000 10 -25.0445 2.00000 11 -24.9528 2.00000 12 -24.9165 2.00000 13 -24.5079 2.00000 14 -24.5026 2.00000 15 -24.4123 2.00000 16 -24.4116 2.00000 17 -24.1598 2.00000 18 -24.1534 2.00000 19 -23.9997 2.00000 20 -23.9502 2.00000 21 -23.8658 2.00000 22 -23.8057 2.00000 23 -23.3671 2.00000 24 -23.3669 2.00000 25 -23.0990 2.00000 26 -23.0848 2.00000 27 -22.1848 2.00000 28 -22.1838 2.00000 29 -21.8652 2.00000 30 -21.8552 2.00000 31 -21.5264 2.00000 32 -21.4870 2.00000 33 -21.2336 2.00000 34 -21.1777 2.00000 35 -20.3235 2.00000 36 -20.3092 2.00000 37 -20.2780 2.00000 38 -20.2673 2.00000 39 -20.0704 2.00000 40 -20.0329 2.00000 41 -14.5326 2.00000 42 -14.4660 2.00000 43 -14.3026 2.00000 44 -14.2917 2.00000 45 -13.5317 2.00000 46 -13.3618 2.00000 47 -13.2681 2.00000 48 -13.2601 2.00000 49 -13.0314 2.00000 50 -12.9975 2.00000 51 -12.8205 2.00000 52 -12.7666 2.00000 53 -12.5307 2.00000 54 -12.3882 2.00000 55 -11.6750 2.00000 56 -11.6091 2.00000 57 -11.5084 2.00000 58 -11.5042 2.00000 59 -11.3106 2.00000 60 -11.1998 2.00000 61 -11.1467 2.00000 62 -11.1072 2.00000 63 -10.9618 2.00000 64 -10.9501 2.00000 65 -10.8045 2.00000 66 -10.7230 2.00000 67 -10.6842 2.00000 68 -10.5741 2.00000 69 -10.4704 2.00000 70 -10.4250 2.00000 71 -10.0507 2.00000 72 -10.0203 2.00000 73 -9.9726 2.00000 74 -9.9500 2.00000 75 -9.9192 2.00000 76 -9.8939 2.00000 77 -9.7848 2.00000 78 -9.7045 2.00000 79 -9.7000 2.00000 80 -9.5903 2.00000 81 -9.5759 2.00000 82 -9.4956 2.00000 83 -9.4515 2.00000 84 -9.3869 2.00000 85 -9.0428 2.00000 86 -9.0401 2.00000 87 -8.6001 2.00000 88 -8.4920 2.00000 89 -8.4211 2.00000 90 -8.3939 2.00000 91 -8.3820 2.00000 92 -8.2901 2.00000 93 -8.1618 2.00000 94 -8.1380 2.00000 95 -8.1272 2.00000 96 -8.0381 2.00000 97 -7.9914 2.00000 98 -7.9553 2.00000 99 -7.9086 2.00000 100 -7.8764 2.00000 101 -7.7915 2.00000 102 -7.7480 2.00000 103 -7.6897 2.00000 104 -7.6732 2.00000 105 -7.6193 2.00000 106 -7.6073 2.00000 107 -7.5581 2.00000 108 -7.5559 2.00000 109 -7.5206 2.00000 110 -7.4970 2.00000 111 -7.4589 2.00000 112 -7.4373 2.00000 113 -7.3983 2.00000 114 -7.3432 2.00000 115 -7.1197 2.00000 116 -7.0563 2.00000 117 -6.8599 2.00000 118 -6.7723 2.00000 119 -6.6466 2.00000 120 -6.6464 2.00000 121 -6.6112 2.00000 122 -6.5659 2.00000 123 -6.4605 2.00000 124 -6.2836 2.00000 125 -6.2008 2.00000 126 -6.1577 2.00000 127 -6.1102 2.00000 128 -6.0629 2.00000 129 -5.8982 2.00000 130 -5.8823 2.00000 131 -5.8540 2.00000 132 -5.8426 2.00000 133 -5.4924 2.00000 134 -5.3647 2.00000 135 -5.1991 2.00000 136 -5.1927 2.00000 137 -4.9862 2.00000 138 -4.9712 2.00000 139 -4.8518 2.00000 140 -4.8217 2.00000 141 -4.5208 2.00000 142 -4.4618 2.00000 143 -4.3580 2.00000 144 -4.3036 2.00000 145 -4.2338 2.00000 146 -4.2061 2.00000 147 -3.9310 2.00000 148 -3.9135 2.00000 149 -3.7867 2.00000 150 -3.7336 2.00000 151 -3.7180 2.00000 152 -3.6819 2.00000 153 -3.4377 2.00000 154 -3.4188 2.00000 155 -2.4607 2.00000 156 -2.3957 2.00000 157 -2.1845 2.00000 158 -2.1314 2.00000 159 -1.8997 1.94377 160 -1.8995 1.94278 161 -1.1748 0.00000 162 -1.1147 0.00000 163 -0.1542 0.00000 164 0.0158 0.00000 165 0.7652 0.00000 166 0.9753 0.00000 167 1.3062 0.00000 168 1.5784 0.00000 169 1.7762 0.00000 170 1.8701 0.00000 171 2.0048 0.00000 172 2.0569 0.00000 173 2.5224 0.00000 174 2.5251 0.00000 175 2.6019 0.00000 176 2.7500 0.00000 177 2.8087 0.00000 178 2.8706 0.00000 179 3.0267 0.00000 180 3.0665 0.00000 181 3.2304 0.00000 182 3.2759 0.00000 183 3.3194 0.00000 184 3.3822 0.00000 185 3.4189 0.00000 186 3.4377 0.00000 187 3.5746 0.00000 188 3.6243 0.00000 189 3.6873 0.00000 190 3.7527 0.00000 191 3.8679 0.00000 192 3.8982 0.00000 193 4.0649 0.00000 194 4.2087 0.00000 195 4.3123 0.00000 196 4.3252 0.00000 197 4.4174 0.00000 198 4.4915 0.00000 199 4.5378 0.00000 200 4.5520 0.00000 201 4.7214 0.00000 202 4.8025 0.00000 203 4.8265 0.00000 204 4.9198 0.00000 205 4.9698 0.00000 206 5.0219 0.00000 207 5.0542 0.00000 208 5.1138 0.00000 209 5.2432 0.00000 210 5.2766 0.00000 211 5.3520 0.00000 212 5.3732 0.00000 213 5.4950 0.00000 214 5.4955 0.00000 215 5.5464 0.00000 216 5.6054 0.00000 217 5.6563 0.00000 218 5.6745 0.00000 219 5.7490 0.00000 220 5.7986 0.00000 221 5.8152 0.00000 222 5.8841 0.00000 223 5.9369 0.00000 224 5.9616 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.023 -0.016 -0.000 -0.002 6.914 0.000 -0.000 10.349 0.000 -0.001 0.002 0.011 0.000 6.915 0.001 0.000 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.004 10.349 0.000 -0.001 14.568 0.000 -0.002 0.006 0.023 0.000 10.350 0.002 0.000 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 0.004 -0.041 0.025 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.002 -0.000 0.001 -0.000 -0.011 -0.041 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.025 -0.002 0.005 -0.010 0.116 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.019 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.000 0.002 0.000 -0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.011 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.020 -0.001 -0.011 -0.009 0.004 0.001 0.001 -0.001 0.011 0.011 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289302 Edisp (eV): -5.21805 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78758.62296 78948.43279-85455.01993 -316.25614 561.85932 106.95509 Hartree 83579.40440 83834.82480-77877.09006 -124.41679 264.40428 86.26917 E(xc) -1469.97363 -1470.23517 -1472.73784 -1.06359 1.59730 0.17903 Local ************************158992.51259 392.06148 -752.92894 -195.10800 n-local -844.22109 -838.09647 -852.67183 -1.96057 2.02778 0.65701 augment 206.68428 210.86684 218.39534 3.10456 -4.85290 0.24381 Kinetic 6062.14005 6108.40904 6236.37580 48.34754 -71.52490 1.24905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68207 -6.74149 -5.83377 0.03172 0.16486 -0.06337 ------------------------------------------------------------------------------------- Total 2.41062 -3.20991 -3.33106 -0.15179 0.74681 0.38179 in kB 2.08085 -2.77080 -2.87538 -0.13103 0.64465 0.32956 external pressure = -1.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.379E+01 -.850E+00 0.148E+03 -.294E+01 0.102E+01 -.149E+03 -.883E+00 -.161E+00 0.139E+01 0.355E-03 0.296E-03 0.273E-02 0.379E+01 -.850E+00 0.148E+03 -.294E+01 0.102E+01 -.149E+03 -.883E+00 -.161E+00 0.139E+01 0.390E-03 0.145E-03 0.272E-02 0.320E+01 -.262E+01 -.279E+03 -.344E+01 0.207E+01 0.278E+03 0.237E+00 0.576E+00 0.126E+01 0.126E-03 -.169E-04 0.282E-02 0.320E+01 -.262E+01 -.279E+03 -.344E+01 0.207E+01 0.278E+03 0.237E+00 0.576E+00 0.126E+01 0.127E-03 -.237E-04 0.281E-02 -.557E+01 -.113E+02 -.289E+03 0.447E+01 0.129E+02 0.284E+03 0.113E+01 -.159E+01 0.552E+01 -.901E-03 0.131E-02 0.847E-02 0.575E+01 0.744E+01 0.992E+03 -.715E+01 -.980E+01 -.999E+03 0.139E+01 0.239E+01 0.632E+01 -.588E-03 -.575E-04 0.430E-02 -.557E+01 -.113E+02 -.289E+03 0.447E+01 0.129E+02 0.284E+03 0.113E+01 -.159E+01 0.552E+01 -.914E-03 0.127E-02 0.842E-02 0.575E+01 0.744E+01 0.992E+03 -.715E+01 -.980E+01 -.999E+03 0.139E+01 0.239E+01 0.632E+01 -.808E-03 0.137E-03 0.640E-02 -.186E+03 0.108E+03 -.205E+03 0.221E+03 -.129E+03 0.196E+03 -.353E+02 0.212E+02 0.836E+01 0.371E-02 -.251E-02 0.813E-02 0.209E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.292E+02 0.148E+02 -.208E-02 -.264E-02 0.217E-02 -.186E+03 0.108E+03 -.205E+03 0.221E+03 -.129E+03 0.196E+03 -.353E+02 0.212E+02 0.836E+01 0.372E-02 -.251E-02 0.820E-02 0.209E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.316E+02 -.292E+02 0.148E+02 -.368E-02 -.235E-02 0.182E-02 -.334E+02 -.101E+03 -.825E+03 0.369E+02 0.114E+03 0.857E+03 -.353E+01 -.130E+02 -.317E+02 0.177E-02 0.102E-02 0.106E-01 -.205E+01 0.221E+03 0.127E+04 0.239E+01 -.260E+03 -.131E+04 -.348E+00 0.392E+02 0.369E+02 -.134E-02 -.263E-02 0.196E-02 -.334E+02 -.101E+03 -.825E+03 0.369E+02 0.114E+03 0.857E+03 -.353E+01 -.130E+02 -.317E+02 0.176E-02 0.986E-03 0.106E-01 -.205E+01 0.221E+03 0.127E+04 0.239E+01 -.260E+03 -.131E+04 -.348E+00 0.392E+02 0.369E+02 -.119E-02 -.967E-03 0.257E-02 0.579E+01 -.186E+03 0.842E+02 -.718E+01 0.222E+03 -.119E+03 0.137E+01 -.363E+02 0.351E+02 0.660E-03 0.114E-03 0.129E-01 0.568E+02 0.110E+03 0.500E+03 -.623E+02 -.124E+03 -.471E+03 0.556E+01 0.139E+02 -.297E+02 -.168E-02 -.187E-03 0.153E-01 0.579E+01 -.186E+03 0.842E+02 -.718E+01 0.222E+03 -.119E+03 0.137E+01 -.363E+02 0.351E+02 0.645E-03 -.198E-04 0.128E-01 0.568E+02 0.110E+03 0.500E+03 -.623E+02 -.124E+03 -.471E+03 0.556E+01 0.139E+02 -.297E+02 -.184E-02 -.226E-03 0.150E-01 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.475E+01 0.223E-02 0.219E-02 0.106E-01 -.245E+03 -.945E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.354E+02 -.185E+02 0.687E+01 -.501E-02 -.779E-03 0.162E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.475E+01 0.221E-02 0.220E-02 0.105E-01 -.245E+03 -.945E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.354E+02 -.185E+02 0.687E+01 -.571E-02 -.940E-03 0.177E-02 -.205E+02 -.219E+02 0.229E+03 0.125E+02 0.233E+02 -.268E+03 0.808E+01 -.140E+01 0.390E+02 -.299E-02 0.507E-03 0.124E-01 0.241E+02 0.378E+02 0.581E+03 -.175E+02 -.485E+02 -.555E+03 -.655E+01 0.108E+02 -.266E+02 0.150E-02 -.536E-02 0.625E-02 -.205E+02 -.219E+02 0.229E+03 0.125E+02 0.233E+02 -.268E+03 0.808E+01 -.140E+01 0.390E+02 -.301E-02 0.261E-03 0.124E-01 0.241E+02 0.378E+02 0.581E+03 -.175E+02 -.485E+02 -.555E+03 -.655E+01 0.108E+02 -.266E+02 0.197E-02 -.660E-02 0.604E-02 -.344E+02 0.300E+02 0.625E+02 0.719E+02 -.427E+02 -.452E+02 -.375E+02 0.127E+02 -.174E+02 -.419E-02 0.497E-02 0.508E-02 0.516E+02 -.581E+02 0.780E+03 -.776E+02 0.691E+02 -.772E+03 0.260E+02 -.110E+02 -.748E+01 0.119E-03 0.116E-02 0.129E-01 -.344E+02 0.300E+02 0.625E+02 0.719E+02 -.427E+02 -.452E+02 -.375E+02 0.127E+02 -.174E+02 -.412E-02 0.515E-02 0.509E-02 0.516E+02 -.581E+02 0.780E+03 -.776E+02 0.691E+02 -.772E+03 0.260E+02 -.110E+02 -.748E+01 0.326E-03 0.230E-02 0.126E-01 0.483E+02 -.244E+02 0.189E+03 -.689E+02 0.398E+02 -.161E+03 0.206E+02 -.155E+02 -.280E+02 -.530E-02 -.353E-02 0.104E-01 -.518E+02 -.660E+01 0.504E+03 0.368E+02 -.882E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 0.610E-03 -.274E-02 0.775E-02 0.483E+02 -.244E+02 0.189E+03 -.689E+02 0.398E+02 -.161E+03 0.206E+02 -.155E+02 -.280E+02 -.545E-02 -.370E-02 0.101E-01 -.518E+02 -.660E+01 0.504E+03 0.368E+02 -.882E+01 -.479E+03 0.150E+02 0.154E+02 -.246E+02 0.954E-03 -.274E-02 0.839E-02 0.835E+01 -.208E+01 -.748E+03 -.249E+02 0.320E+01 0.775E+03 0.166E+02 -.113E+01 -.269E+02 0.536E-03 0.588E-03 0.593E-02 0.848E+01 0.367E+01 -.108E+04 -.253E+02 0.168E+02 0.110E+04 0.168E+02 -.204E+02 -.268E+02 0.244E-02 0.103E-02 0.725E-02 0.835E+01 -.208E+01 -.748E+03 -.249E+02 0.320E+01 0.775E+03 0.166E+02 -.113E+01 -.269E+02 0.536E-03 0.568E-03 0.591E-02 0.848E+01 0.367E+01 -.108E+04 -.253E+02 0.168E+02 0.110E+04 0.168E+02 -.204E+02 -.268E+02 0.244E-02 0.103E-02 0.723E-02 0.574E+01 0.324E+01 -.811E+03 0.837E+01 -.146E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.709E-04 0.223E-02 0.783E-02 -.288E+02 0.157E+02 -.105E+04 0.655E+02 -.796E+01 0.106E+04 -.367E+02 -.783E+01 -.664E+01 0.487E-02 0.545E-03 0.729E-02 0.574E+01 0.324E+01 -.811E+03 0.837E+01 -.146E+01 0.839E+03 -.141E+02 -.181E+01 -.281E+02 -.718E-04 0.225E-02 0.782E-02 -.288E+02 0.157E+02 -.105E+04 0.655E+02 -.796E+01 0.106E+04 -.367E+02 -.783E+01 -.664E+01 0.487E-02 0.549E-03 0.731E-02 -.114E+02 -.412E+02 -.109E+04 0.245E+02 0.490E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 -.163E-02 -.283E-02 0.796E-02 0.759E+01 -.323E+01 -.433E+03 -.710E+01 0.121E+02 0.460E+03 -.498E+00 -.887E+01 -.273E+02 0.331E-02 0.971E-03 0.106E-01 -.114E+02 -.412E+02 -.109E+04 0.245E+02 0.490E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 -.162E-02 -.282E-02 0.796E-02 0.759E+01 -.323E+01 -.433E+03 -.710E+01 0.121E+02 0.460E+03 -.498E+00 -.887E+01 -.273E+02 0.328E-02 0.988E-03 0.106E-01 0.143E+02 -.434E+02 -.292E+02 -.168E+02 0.488E+02 0.350E+02 0.250E+01 -.542E+01 -.572E+01 0.853E-04 -.165E-03 0.154E-02 0.270E+01 0.168E+02 0.173E+03 -.837E+00 -.198E+02 -.178E+03 -.188E+01 0.303E+01 0.488E+01 -.283E-03 0.170E-03 0.149E-02 0.143E+02 -.434E+02 -.292E+02 -.168E+02 0.488E+02 0.350E+02 0.250E+01 -.542E+01 -.572E+01 0.827E-04 -.179E-03 0.156E-02 0.270E+01 0.168E+02 0.173E+03 -.837E+00 -.198E+02 -.178E+03 -.188E+01 0.303E+01 0.488E+01 -.124E-03 -.931E-04 0.128E-02 -.457E+02 0.327E+02 -.300E+01 0.514E+02 -.376E+02 0.640E+01 -.560E+01 0.493E+01 -.339E+01 -.957E-04 0.125E-03 0.175E-02 0.367E+02 -.218E+02 0.128E+03 -.416E+02 0.267E+02 -.130E+03 0.480E+01 -.493E+01 0.186E+01 -.254E-03 0.174E-03 0.121E-02 -.457E+02 0.327E+02 -.300E+01 0.514E+02 -.376E+02 0.640E+01 -.560E+01 0.493E+01 -.339E+01 -.978E-04 0.862E-04 0.176E-02 0.367E+02 -.218E+02 0.128E+03 -.416E+02 0.267E+02 -.130E+03 0.480E+01 -.493E+01 0.186E+01 -.279E-03 0.892E-04 0.125E-02 0.533E+02 0.454E+02 0.577E+02 -.590E+02 -.502E+02 -.611E+02 0.577E+01 0.484E+01 0.342E+01 -.388E-03 0.182E-03 0.146E-02 -.380E+02 -.221E+02 0.116E+03 0.445E+02 0.257E+02 -.115E+03 -.642E+01 -.357E+01 -.683E+00 -.203E-03 0.507E-04 0.153E-02 0.533E+02 0.454E+02 0.577E+02 -.590E+02 -.502E+02 -.611E+02 0.577E+01 0.484E+01 0.342E+01 -.387E-03 0.223E-03 0.146E-02 -.380E+02 -.221E+02 0.116E+03 0.445E+02 0.257E+02 -.115E+03 -.642E+01 -.357E+01 -.683E+00 -.158E-03 0.179E-03 0.146E-02 0.331E+02 -.631E+02 0.105E+02 -.364E+02 0.707E+02 -.102E+02 0.321E+01 -.759E+01 -.358E+00 -.879E-04 0.337E-04 0.136E-02 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.889E+00 0.591E+01 0.451E+01 -.104E-03 0.540E-03 0.933E-03 0.331E+02 -.631E+02 0.105E+02 -.364E+02 0.707E+02 -.102E+02 0.321E+01 -.759E+01 -.358E+00 -.867E-04 0.608E-04 0.134E-02 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.889E+00 0.591E+01 0.451E+01 -.714E-04 0.808E-03 0.910E-03 -.672E+02 -.733E+01 0.635E+02 0.748E+02 0.718E+01 -.655E+02 -.758E+01 0.124E+00 0.205E+01 0.832E-04 -.101E-03 0.162E-02 -.214E+01 -.307E+01 0.159E+03 -.799E+00 0.361E+01 -.163E+03 0.293E+01 -.531E+00 0.466E+01 0.477E-03 -.322E-03 0.156E-02 -.672E+02 -.733E+01 0.635E+02 0.748E+02 0.718E+01 -.655E+02 -.758E+01 0.124E+00 0.205E+01 0.699E-04 -.120E-03 0.157E-02 -.214E+01 -.307E+01 0.159E+03 -.799E+00 0.361E+01 -.163E+03 0.293E+01 -.531E+00 0.466E+01 0.645E-03 -.375E-03 0.184E-02 0.302E+02 0.346E+02 0.829E+02 -.327E+02 -.391E+02 -.870E+02 0.242E+01 0.452E+01 0.403E+01 -.249E-03 -.291E-03 0.164E-02 -.608E+02 -.387E+02 0.107E+03 0.677E+02 0.429E+02 -.108E+03 -.679E+01 -.423E+01 0.118E+01 0.162E-03 -.251E-03 0.137E-02 0.302E+02 0.346E+02 0.829E+02 -.327E+02 -.391E+02 -.870E+02 0.242E+01 0.452E+01 0.403E+01 -.236E-03 -.237E-03 0.163E-02 -.608E+02 -.387E+02 0.107E+03 0.677E+02 0.429E+02 -.108E+03 -.679E+01 -.423E+01 0.118E+01 0.138E-03 -.253E-03 0.145E-02 0.485E+01 -.173E+02 -.461E+02 -.615E+01 0.213E+02 0.409E+02 0.130E+01 -.398E+01 0.524E+01 0.185E-03 -.205E-03 0.141E-02 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.156E+03 0.805E+00 0.763E+01 0.162E+01 0.807E-04 0.140E-03 0.136E-02 0.485E+01 -.173E+02 -.461E+02 -.615E+01 0.213E+02 0.409E+02 0.130E+01 -.398E+01 0.524E+01 0.185E-03 -.211E-03 0.141E-02 0.153E+02 0.682E+02 -.158E+03 -.161E+02 -.759E+02 0.156E+03 0.805E+00 0.763E+01 0.162E+01 0.808E-04 0.141E-03 0.136E-02 -.480E+02 0.143E+02 -.971E+02 0.539E+02 -.181E+02 0.954E+02 -.595E+01 0.383E+01 0.167E+01 -.132E-03 0.917E-04 0.127E-02 -.498E+02 -.143E+02 -.138E+03 0.557E+02 0.163E+02 0.135E+03 -.584E+01 -.201E+01 0.384E+01 -.178E-03 0.571E-05 0.144E-02 -.480E+02 0.143E+02 -.971E+02 0.539E+02 -.181E+02 0.954E+02 -.595E+01 0.383E+01 0.167E+01 -.132E-03 0.851E-04 0.127E-02 -.498E+02 -.143E+02 -.138E+03 0.557E+02 0.163E+02 0.135E+03 -.584E+01 -.201E+01 0.384E+01 -.179E-03 0.408E-05 0.144E-02 0.417E+02 0.194E+02 -.110E+03 -.472E+02 -.233E+02 0.109E+03 0.550E+01 0.394E+01 0.161E+01 -.114E-03 0.216E-04 0.147E-02 0.710E+02 -.279E+02 -.213E+03 -.782E+02 0.307E+02 0.216E+03 0.717E+01 -.291E+01 -.314E+01 0.150E-04 0.413E-04 0.118E-02 0.417E+02 0.194E+02 -.110E+03 -.472E+02 -.233E+02 0.109E+03 0.550E+01 0.394E+01 0.161E+01 -.113E-03 0.270E-04 0.147E-02 0.710E+02 -.279E+02 -.213E+03 -.782E+02 0.307E+02 0.216E+03 0.717E+01 -.291E+01 -.314E+01 0.154E-04 0.417E-04 0.118E-02 -.345E+01 -.192E+02 -.531E+02 0.455E+01 0.234E+02 0.476E+02 -.110E+01 -.418E+01 0.543E+01 -.715E-05 0.177E-05 0.173E-02 0.702E+01 0.482E+02 -.131E+03 -.874E+01 -.540E+02 0.128E+03 0.174E+01 0.586E+01 0.380E+01 0.144E-03 -.460E-04 0.114E-02 -.345E+01 -.192E+02 -.531E+02 0.455E+01 0.234E+02 0.476E+02 -.110E+01 -.418E+01 0.543E+01 -.779E-05 0.771E-05 0.172E-02 0.702E+01 0.482E+02 -.131E+03 -.874E+01 -.540E+02 0.128E+03 0.174E+01 0.586E+01 0.380E+01 0.144E-03 -.462E-04 0.114E-02 0.628E+02 -.432E+02 -.223E+03 -.690E+02 0.474E+02 0.227E+03 0.620E+01 -.416E+01 -.387E+01 0.218E-03 -.454E-03 0.504E-03 0.385E+02 0.379E+01 -.450E+01 -.451E+02 -.459E+01 -.546E-01 0.652E+01 0.788E+00 0.455E+01 -.825E-04 -.202E-03 0.150E-02 0.628E+02 -.432E+02 -.223E+03 -.690E+02 0.474E+02 0.227E+03 0.620E+01 -.416E+01 -.387E+01 0.218E-03 -.453E-03 0.504E-03 0.385E+02 0.379E+01 -.450E+01 -.451E+02 -.459E+01 -.546E-01 0.652E+01 0.788E+00 0.455E+01 -.841E-04 -.196E-03 0.151E-02 -.393E+02 0.467E+02 -.239E+03 0.432E+02 -.518E+02 0.244E+03 -.391E+01 0.519E+01 -.529E+01 -.314E-03 0.314E-03 0.203E-03 -.323E+02 0.185E+02 -.110E+02 0.385E+02 -.209E+02 0.714E+01 -.628E+01 0.232E+01 0.385E+01 0.483E-04 0.167E-03 0.164E-02 -.393E+02 0.467E+02 -.239E+03 0.432E+02 -.518E+02 0.244E+03 -.391E+01 0.519E+01 -.529E+01 -.314E-03 0.313E-03 0.203E-03 -.323E+02 0.185E+02 -.110E+02 0.385E+02 -.209E+02 0.714E+01 -.628E+01 0.232E+01 0.385E+01 0.506E-04 0.162E-03 0.163E-02 ----------------------------------------------------------------------------------------------- 0.155E+02 0.434E+02 0.938E+02 -.625E-12 -.174E-12 0.303E-11 -.155E+02 -.433E+02 -.942E+02 -.104E-01 -.113E-01 0.433E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13439 -0.11216 15.12286 -0.008940 0.016129 0.018254 3.47084 4.83813 15.12286 -0.008940 0.016129 0.018254 6.89811 9.10580 21.19493 -0.007617 0.012649 -0.025106 3.29287 4.15551 21.19493 -0.007617 0.012649 -0.025106 3.15102 8.13929 18.86415 0.042237 -0.057540 0.067120 3.85395 1.63864 12.59508 -0.022651 0.030238 0.031008 6.75626 3.18899 18.86415 0.042237 -0.057540 0.067120 0.24871 6.58894 12.59508 -0.022651 0.030238 0.031008 0.79239 2.37807 18.70505 -0.013541 0.027149 0.017813 6.40393 7.60435 12.38858 -0.021823 -0.035477 -0.000384 4.39762 7.32836 18.70505 -0.013541 0.027149 0.017813 2.79869 2.65405 12.38858 -0.021823 -0.035477 -0.000384 3.21772 8.79830 20.26955 0.006852 -0.008458 0.026598 3.86105 0.56951 11.62890 -0.017392 -0.033242 0.002075 6.82296 3.84801 20.26955 0.006852 -0.008458 0.026598 0.25582 5.51980 11.62890 -0.017392 -0.033242 0.002075 3.04897 9.17696 17.86692 -0.020278 0.076756 -0.052504 3.62635 1.01945 14.02546 -0.007862 0.007561 -0.034998 6.65421 4.22667 17.86692 -0.020278 0.076756 -0.052504 0.02111 5.96974 14.02546 -0.007862 0.007561 -0.034998 1.98776 7.21218 18.88647 -0.003790 -0.029672 0.013812 5.19136 2.34077 12.69000 0.041126 0.007227 0.018955 5.59300 2.26188 18.88647 -0.003790 -0.029672 0.013812 1.58613 7.29107 12.69000 0.041126 0.007227 0.018955 1.28398 0.77462 16.39781 -0.007820 -0.028528 -0.007087 5.37543 8.89505 14.32346 0.004283 0.032253 -0.020648 4.88921 5.72492 16.39781 -0.007820 -0.028528 -0.007087 1.77019 3.94476 14.32346 0.004283 0.032253 -0.020648 2.06719 4.98628 16.83358 -0.016563 -0.007651 -0.027468 4.85088 4.76084 13.71682 -0.019430 -0.020737 -0.009335 5.67242 0.03598 16.83358 -0.016563 -0.007651 -0.027468 1.24565 9.71114 13.71682 -0.019430 -0.020737 -0.009335 0.54490 7.81390 15.83290 0.020922 0.003338 0.001743 6.61964 1.92765 14.73036 0.013525 -0.017160 0.048716 4.15013 2.86360 15.83290 0.020922 0.003338 0.001743 3.01440 6.87795 14.73036 0.013525 -0.017160 0.048716 1.17284 0.61119 20.57215 0.004276 -0.033019 0.035714 1.29830 7.93566 21.93149 0.003227 0.033901 0.025282 4.77808 5.56149 20.57215 0.004276 -0.033019 0.035714 4.90353 2.98536 21.93149 0.003227 0.033901 0.025282 1.68271 5.41295 20.77999 -0.002813 -0.035204 0.022360 1.99188 2.72219 22.07621 -0.031481 -0.032107 -0.019330 5.28794 0.46266 20.77999 -0.002813 -0.035204 0.022360 5.59711 7.67249 22.07621 -0.031481 -0.032107 -0.019330 3.41122 5.05841 23.14560 0.038610 -0.003323 -0.011091 3.22360 3.22715 19.43286 -0.005571 0.008955 -0.022148 7.01646 0.10812 23.14560 0.038610 -0.003323 -0.011091 6.82883 8.17745 19.43286 -0.005571 0.008955 -0.022148 0.99815 1.40007 17.08945 -0.004368 0.011051 0.021299 5.70302 8.38335 13.48564 -0.004299 -0.011626 0.004424 4.60338 6.35036 17.08945 -0.004368 0.011051 0.021299 2.09779 3.43306 13.48564 -0.004299 -0.011626 0.004424 1.94591 0.19464 16.82593 0.002263 -0.016502 -0.005352 4.70496 9.59548 14.04975 0.009675 -0.028790 0.007676 5.55114 5.14494 16.82593 0.002263 -0.016502 -0.005352 1.09973 4.64518 14.04975 0.009675 -0.028790 0.007676 1.36928 4.43196 16.42789 0.020540 0.018744 0.017260 5.72665 5.23057 13.80539 0.046718 0.031496 0.009448 4.97451 9.38225 16.42789 0.020540 0.018744 0.017260 2.12142 0.28028 13.80539 0.046718 0.031496 0.009448 1.66790 5.87968 16.86505 -0.001954 0.011666 -0.013484 4.98453 3.96753 13.12754 -0.003236 -0.024529 -0.011610 5.27314 0.92938 16.86505 -0.001954 0.011666 -0.013484 1.37930 8.91783 13.12754 -0.003236 -0.024529 -0.011610 1.49878 7.79503 15.56994 -0.021801 -0.001485 0.005710 6.06485 2.04336 13.84923 -0.016617 0.002907 -0.040299 5.10401 2.84474 15.56994 -0.021801 -0.001485 0.005710 2.45961 6.99366 13.84923 -0.016617 0.002907 -0.040299 0.18699 7.10472 15.18395 -0.021016 0.003140 -0.020582 0.23213 2.44314 14.57792 0.014778 0.005554 -0.011736 3.79223 2.15443 15.18395 -0.021016 0.003140 -0.020582 3.83736 7.39343 14.57792 0.014778 0.005554 -0.011736 0.98421 1.21308 19.77373 -0.018621 -0.005030 -0.015902 1.20492 6.97490 21.71467 0.000695 -0.013951 -0.045711 4.58945 6.16338 19.77373 -0.018621 -0.005030 -0.015902 4.81015 2.02461 21.71467 0.000695 -0.013951 -0.045711 1.99058 0.08217 20.33121 -0.026574 0.020441 0.025998 2.10143 8.19959 21.39060 0.007505 0.004283 -0.030392 5.59581 5.03247 20.33121 -0.026574 0.020441 0.025998 5.70667 3.24929 21.39060 0.007505 0.004283 -0.030392 0.88543 4.84260 20.53190 0.015431 0.002345 0.017792 1.15020 3.05388 22.43288 0.019072 0.004224 -0.020021 4.49066 -0.10770 20.53190 0.015431 0.002345 0.017792 4.75544 8.00418 22.43288 0.019072 0.004224 -0.020021 1.83652 6.02231 19.98573 0.020713 0.003742 -0.040226 1.72789 1.90986 21.54339 0.030249 0.059197 0.008148 5.44176 1.07201 19.98573 0.020713 0.003742 -0.040226 5.33312 6.86016 21.54339 0.030249 0.059197 0.008148 2.69603 5.52199 23.61370 -0.018364 -0.004007 0.001656 2.42381 3.12528 18.86616 -0.004374 0.003158 0.028103 6.30127 0.57169 23.61370 -0.018364 -0.004007 0.001656 6.02904 8.07557 18.86616 -0.004374 0.003158 0.028103 0.23989 -0.48717 23.78403 -0.020756 0.016928 -0.017188 0.42073 7.87794 18.93363 0.006854 -0.006991 0.025641 3.84512 4.46312 23.78403 -0.020756 0.016928 -0.017188 4.02596 2.92765 18.93363 0.006854 -0.006991 0.025641 ----------------------------------------------------------------------------------- total drift: 0.002406 -0.001288 0.001230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5844119775 eV energy without entropy= -504.5698591319 energy(sigma->0) = -504.57713555 d Force = 0.1156004E-02[-0.246E-04, 0.234E-02] d Energy = 0.1179678E-02-0.237E-04 d Force =-0.1855965E+02[-0.185E+02,-0.186E+02] d Ewald =-0.1855964E+02-0.534E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9342513E-03 (-0.5348968E-01) number of electron 319.9999998 magnetization augmentation part 24.2838879 magnetization free energy = -0.499365427816E+03 energy without entropy= -0.499351034011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1103991E-02 (-0.1180390E-02) number of electron 319.9999998 magnetization augmentation part 24.2805759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.9611 free energy = -0.499366531807E+03 energy without entropy= -0.499351107335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3310912E-03 (-0.5982907E-04) number of electron 319.9999998 magnetization augmentation part 24.2932735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 1.0945 0.2962 free energy = -0.499366862899E+03 energy without entropy= -0.499355648660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4011278E-03 (-0.2844129E-04) number of electron 319.9999998 magnetization augmentation part 24.2805415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 1.8512 0.9848 0.2178 free energy = -0.499366461771E+03 energy without entropy= -0.499351113828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9746997E-05 (-0.3533996E-04) number of electron 319.9999998 magnetization augmentation part 24.2839009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 1.9786 0.9843 0.2137 0.3406 free energy = -0.499366471518E+03 energy without entropy= -0.499352154855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2650895E-04 (-0.5366753E-04) number of electron 319.9999998 magnetization augmentation part 24.2833937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.3668 1.0502 1.0502 0.2141 0.2349 free energy = -0.499366445009E+03 energy without entropy= -0.499351972366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3903755E-05 (-0.3836356E-05) number of electron 319.9999998 magnetization augmentation part 24.2833937 magnetization free energy = -0.499366441105E+03 energy without entropy= -0.499351854380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5625 2 -41.5625 3 -44.5571 4 -44.5571 5 -99.8222 6 -96.0079 7 -99.8222 8 -96.0075 9 -79.6015 10 -75.7057 11 -79.6015 12 -75.7057 13 -79.8172 14 -75.3093 15 -79.8172 16 -75.3094 17 -79.1591 18 -76.1468 19 -79.1591 20 -76.1468 21 -79.5114 22 -75.9416 23 -79.5114 24 -75.9415 25 -78.3461 26 -77.0470 27 -78.3461 28 -77.0470 29 -78.6214 30 -76.5650 31 -78.6214 32 -76.5651 33 -77.5037 34 -77.3640 35 -77.5037 36 -77.3639 37 -80.5203 38 -80.6139 39 -80.5203 40 -80.6139 41 -80.4545 42 -80.7936 43 -80.4545 44 -80.7936 45 -81.7248 46 -79.7930 47 -81.7248 48 -79.7930 49 -42.2745 50 -39.5439 51 -42.2745 52 -39.5439 53 -42.0794 54 -40.1713 55 -42.0794 56 -40.1713 57 -42.3427 58 -39.8247 59 -42.3427 60 -39.8246 61 -42.3517 62 -39.7535 63 -42.3517 64 -39.7535 65 -41.1951 66 -39.6376 67 -41.1951 68 -39.6376 69 -40.2113 70 -41.1056 71 -40.2113 72 -41.1056 73 -43.3147 74 -44.1414 75 -43.3147 76 -44.1414 77 -43.7619 78 -43.8210 79 -43.7619 80 -43.8210 81 -43.4813 82 -44.9052 83 -43.4813 84 -44.9052 85 -43.3971 86 -43.7663 87 -43.3971 88 -43.7663 89 -45.5922 90 -43.1929 91 -45.5922 92 -43.1929 93 -45.4627 94 -43.0471 95 -45.4627 96 -43.0471 E-fermi : -1.8309 XC(G=0): -4.3203 alpha+bet : -3.1374 Fermi energy: -1.8308546860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2627 2.00000 2 -28.2459 2.00000 3 -26.3933 2.00000 4 -26.3864 2.00000 5 -25.5849 2.00000 6 -25.5349 2.00000 7 -25.3778 2.00000 8 -25.3430 2.00000 9 -25.1796 2.00000 10 -25.0000 2.00000 11 -24.9123 2.00000 12 -24.8914 2.00000 13 -24.4559 2.00000 14 -24.4497 2.00000 15 -24.4226 2.00000 16 -24.4025 2.00000 17 -24.1148 2.00000 18 -24.1039 2.00000 19 -24.0890 2.00000 20 -24.0705 2.00000 21 -23.9107 2.00000 22 -23.7968 2.00000 23 -23.3652 2.00000 24 -23.3516 2.00000 25 -23.1027 2.00000 26 -23.0873 2.00000 27 -22.1862 2.00000 28 -22.1811 2.00000 29 -21.8275 2.00000 30 -21.8268 2.00000 31 -21.5767 2.00000 32 -21.4901 2.00000 33 -21.2489 2.00000 34 -21.1596 2.00000 35 -20.3426 2.00000 36 -20.3022 2.00000 37 -20.2722 2.00000 38 -20.2378 2.00000 39 -20.1014 2.00000 40 -20.0208 2.00000 41 -14.5992 2.00000 42 -14.3082 2.00000 43 -14.2910 2.00000 44 -14.1684 2.00000 45 -13.6099 2.00000 46 -13.4535 2.00000 47 -13.2623 2.00000 48 -13.1810 2.00000 49 -13.1176 2.00000 50 -12.8272 2.00000 51 -12.7685 2.00000 52 -12.6271 2.00000 53 -12.5319 2.00000 54 -12.4717 2.00000 55 -11.8596 2.00000 56 -11.6839 2.00000 57 -11.5253 2.00000 58 -11.4283 2.00000 59 -11.3654 2.00000 60 -11.3262 2.00000 61 -11.2742 2.00000 62 -11.1574 2.00000 63 -11.0796 2.00000 64 -10.9589 2.00000 65 -10.8165 2.00000 66 -10.7427 2.00000 67 -10.6026 2.00000 68 -10.5613 2.00000 69 -10.4221 2.00000 70 -10.3075 2.00000 71 -10.1786 2.00000 72 -10.0613 2.00000 73 -10.0058 2.00000 74 -9.9524 2.00000 75 -9.9234 2.00000 76 -9.8936 2.00000 77 -9.8628 2.00000 78 -9.7614 2.00000 79 -9.6394 2.00000 80 -9.5732 2.00000 81 -9.5567 2.00000 82 -9.4974 2.00000 83 -9.4097 2.00000 84 -9.3977 2.00000 85 -9.1634 2.00000 86 -8.6714 2.00000 87 -8.6409 2.00000 88 -8.4776 2.00000 89 -8.4745 2.00000 90 -8.3660 2.00000 91 -8.3210 2.00000 92 -8.2665 2.00000 93 -8.2156 2.00000 94 -8.1668 2.00000 95 -8.1405 2.00000 96 -8.1112 2.00000 97 -7.9849 2.00000 98 -7.9588 2.00000 99 -7.8751 2.00000 100 -7.7876 2.00000 101 -7.7754 2.00000 102 -7.7528 2.00000 103 -7.7027 2.00000 104 -7.6954 2.00000 105 -7.6226 2.00000 106 -7.6164 2.00000 107 -7.6083 2.00000 108 -7.5376 2.00000 109 -7.5317 2.00000 110 -7.4782 2.00000 111 -7.4601 2.00000 112 -7.4522 2.00000 113 -7.4356 2.00000 114 -7.2266 2.00000 115 -7.0977 2.00000 116 -6.9438 2.00000 117 -6.7782 2.00000 118 -6.7457 2.00000 119 -6.7050 2.00000 120 -6.6919 2.00000 121 -6.6274 2.00000 122 -6.5839 2.00000 123 -6.5262 2.00000 124 -6.4256 2.00000 125 -6.2642 2.00000 126 -6.0696 2.00000 127 -6.0234 2.00000 128 -5.9479 2.00000 129 -5.8819 2.00000 130 -5.8799 2.00000 131 -5.8430 2.00000 132 -5.7582 2.00000 133 -5.4298 2.00000 134 -5.3520 2.00000 135 -5.2384 2.00000 136 -5.2088 2.00000 137 -5.0093 2.00000 138 -4.9510 2.00000 139 -4.8690 2.00000 140 -4.7202 2.00000 141 -4.5475 2.00000 142 -4.4444 2.00000 143 -4.3937 2.00000 144 -4.3079 2.00000 145 -4.2235 2.00000 146 -4.1646 2.00000 147 -3.9320 2.00000 148 -3.9031 2.00000 149 -3.7765 2.00000 150 -3.7707 2.00000 151 -3.6740 2.00000 152 -3.6734 2.00000 153 -3.4797 2.00000 154 -3.4110 2.00000 155 -2.4732 2.00000 156 -2.3923 2.00000 157 -2.2081 2.00000 158 -2.1182 2.00000 159 -1.9090 1.97286 160 -1.8782 1.81984 161 -1.8213 0.78719 162 -0.6023 0.00000 163 -0.0967 0.00000 164 -0.0366 0.00000 165 0.6421 0.00000 166 1.0061 0.00000 167 1.4498 0.00000 168 1.5437 0.00000 169 1.7240 0.00000 170 1.8360 0.00000 171 2.0456 0.00000 172 2.1680 0.00000 173 2.4094 0.00000 174 2.4785 0.00000 175 2.6646 0.00000 176 2.6851 0.00000 177 2.7997 0.00000 178 2.8883 0.00000 179 2.9992 0.00000 180 3.0822 0.00000 181 3.0933 0.00000 182 3.2055 0.00000 183 3.2080 0.00000 184 3.3566 0.00000 185 3.3771 0.00000 186 3.5079 0.00000 187 3.5184 0.00000 188 3.6036 0.00000 189 3.6378 0.00000 190 3.8046 0.00000 191 3.8071 0.00000 192 4.0107 0.00000 193 4.0419 0.00000 194 4.1558 0.00000 195 4.2030 0.00000 196 4.2398 0.00000 197 4.3078 0.00000 198 4.3773 0.00000 199 4.4976 0.00000 200 4.5506 0.00000 201 4.6303 0.00000 202 4.7299 0.00000 203 4.9214 0.00000 204 4.9217 0.00000 205 4.9799 0.00000 206 5.0439 0.00000 207 5.1092 0.00000 208 5.2191 0.00000 209 5.3336 0.00000 210 5.3497 0.00000 211 5.3755 0.00000 212 5.4040 0.00000 213 5.4799 0.00000 214 5.5990 0.00000 215 5.6008 0.00000 216 5.6359 0.00000 217 5.7108 0.00000 218 5.7211 0.00000 219 5.7845 0.00000 220 5.8498 0.00000 221 5.8609 0.00000 222 5.9435 0.00000 223 5.9453 0.00000 224 5.9949 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2479 2.00000 3 -26.3914 2.00000 4 -26.3880 2.00000 5 -25.5732 2.00000 6 -25.5482 2.00000 7 -25.3714 2.00000 8 -25.3540 2.00000 9 -25.1374 2.00000 10 -25.0444 2.00000 11 -24.9199 2.00000 12 -24.9092 2.00000 13 -24.5064 2.00000 14 -24.4981 2.00000 15 -24.4169 2.00000 16 -24.4068 2.00000 17 -24.1537 2.00000 18 -24.1479 2.00000 19 -23.9951 2.00000 20 -23.9711 2.00000 21 -23.8681 2.00000 22 -23.7979 2.00000 23 -23.3656 2.00000 24 -23.3587 2.00000 25 -23.0972 2.00000 26 -23.0893 2.00000 27 -22.1827 2.00000 28 -22.1798 2.00000 29 -21.8524 2.00000 30 -21.8510 2.00000 31 -21.5352 2.00000 32 -21.4903 2.00000 33 -21.2220 2.00000 34 -21.1806 2.00000 35 -20.3248 2.00000 36 -20.3021 2.00000 37 -20.2801 2.00000 38 -20.2655 2.00000 39 -20.0743 2.00000 40 -20.0343 2.00000 41 -14.5778 2.00000 42 -14.3949 2.00000 43 -14.3016 2.00000 44 -14.2948 2.00000 45 -13.6044 2.00000 46 -13.5128 2.00000 47 -13.2572 2.00000 48 -13.2014 2.00000 49 -12.9586 2.00000 50 -12.9409 2.00000 51 -12.8445 2.00000 52 -12.7436 2.00000 53 -12.5095 2.00000 54 -12.3387 2.00000 55 -11.8089 2.00000 56 -11.7629 2.00000 57 -11.4671 2.00000 58 -11.4399 2.00000 59 -11.2372 2.00000 60 -11.2071 2.00000 61 -11.1458 2.00000 62 -11.1113 2.00000 63 -11.0102 2.00000 64 -10.9180 2.00000 65 -10.8089 2.00000 66 -10.7087 2.00000 67 -10.6413 2.00000 68 -10.5760 2.00000 69 -10.4466 2.00000 70 -10.3858 2.00000 71 -10.1258 2.00000 72 -10.0311 2.00000 73 -9.9805 2.00000 74 -9.9550 2.00000 75 -9.9363 2.00000 76 -9.8814 2.00000 77 -9.7809 2.00000 78 -9.7607 2.00000 79 -9.7160 2.00000 80 -9.6640 2.00000 81 -9.5216 2.00000 82 -9.4595 2.00000 83 -9.4266 2.00000 84 -9.3620 2.00000 85 -9.1252 2.00000 86 -8.8336 2.00000 87 -8.6016 2.00000 88 -8.4923 2.00000 89 -8.4702 2.00000 90 -8.3871 2.00000 91 -8.3363 2.00000 92 -8.2934 2.00000 93 -8.1906 2.00000 94 -8.1763 2.00000 95 -8.0840 2.00000 96 -8.0602 2.00000 97 -7.9466 2.00000 98 -7.9380 2.00000 99 -7.9109 2.00000 100 -7.8877 2.00000 101 -7.8190 2.00000 102 -7.8094 2.00000 103 -7.7557 2.00000 104 -7.7138 2.00000 105 -7.6930 2.00000 106 -7.5865 2.00000 107 -7.5827 2.00000 108 -7.5502 2.00000 109 -7.5091 2.00000 110 -7.5089 2.00000 111 -7.4447 2.00000 112 -7.4328 2.00000 113 -7.3925 2.00000 114 -7.3407 2.00000 115 -7.0106 2.00000 116 -6.9768 2.00000 117 -6.7791 2.00000 118 -6.7559 2.00000 119 -6.6858 2.00000 120 -6.6588 2.00000 121 -6.6415 2.00000 122 -6.6045 2.00000 123 -6.4054 2.00000 124 -6.3902 2.00000 125 -6.2256 2.00000 126 -6.1101 2.00000 127 -6.0747 2.00000 128 -6.0688 2.00000 129 -5.8800 2.00000 130 -5.8797 2.00000 131 -5.8599 2.00000 132 -5.8568 2.00000 133 -5.4629 2.00000 134 -5.4043 2.00000 135 -5.2213 2.00000 136 -5.1930 2.00000 137 -4.9964 2.00000 138 -4.9728 2.00000 139 -4.8585 2.00000 140 -4.7884 2.00000 141 -4.5128 2.00000 142 -4.4731 2.00000 143 -4.3379 2.00000 144 -4.2988 2.00000 145 -4.2349 2.00000 146 -4.2234 2.00000 147 -3.9230 2.00000 148 -3.9222 2.00000 149 -3.7659 2.00000 150 -3.7509 2.00000 151 -3.6919 2.00000 152 -3.6857 2.00000 153 -3.4525 2.00000 154 -3.4169 2.00000 155 -2.4445 2.00000 156 -2.4049 2.00000 157 -2.1820 2.00000 158 -2.1380 2.00000 159 -1.9074 1.96956 160 -1.8921 1.91672 161 -1.4789 0.00000 162 -0.7236 0.00000 163 -0.0517 0.00000 164 0.2342 0.00000 165 0.4126 0.00000 166 0.8866 0.00000 167 1.1067 0.00000 168 1.4957 0.00000 169 1.5810 0.00000 170 1.8581 0.00000 171 2.1420 0.00000 172 2.3236 0.00000 173 2.4126 0.00000 174 2.5362 0.00000 175 2.6666 0.00000 176 2.7324 0.00000 177 2.8505 0.00000 178 2.8894 0.00000 179 3.1037 0.00000 180 3.1609 0.00000 181 3.2406 0.00000 182 3.2893 0.00000 183 3.3511 0.00000 184 3.3689 0.00000 185 3.4022 0.00000 186 3.4200 0.00000 187 3.5521 0.00000 188 3.6611 0.00000 189 3.7927 0.00000 190 3.8327 0.00000 191 3.8435 0.00000 192 3.9314 0.00000 193 4.0474 0.00000 194 4.1144 0.00000 195 4.1586 0.00000 196 4.3520 0.00000 197 4.4775 0.00000 198 4.4864 0.00000 199 4.5366 0.00000 200 4.5956 0.00000 201 4.6566 0.00000 202 4.7368 0.00000 203 4.7846 0.00000 204 4.8392 0.00000 205 4.8584 0.00000 206 5.0085 0.00000 207 5.0418 0.00000 208 5.1747 0.00000 209 5.1763 0.00000 210 5.2674 0.00000 211 5.3783 0.00000 212 5.4194 0.00000 213 5.4678 0.00000 214 5.4926 0.00000 215 5.5625 0.00000 216 5.6060 0.00000 217 5.6731 0.00000 218 5.7797 0.00000 219 5.8044 0.00000 220 5.8128 0.00000 221 5.9068 0.00000 222 5.9093 0.00000 223 5.9808 0.00000 224 6.0919 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -26.3899 2.00000 4 -26.3899 2.00000 5 -25.5568 2.00000 6 -25.5568 2.00000 7 -25.3832 2.00000 8 -25.3832 2.00000 9 -25.0527 2.00000 10 -25.0527 2.00000 11 -24.9220 2.00000 12 -24.9220 2.00000 13 -24.4533 2.00000 14 -24.4533 2.00000 15 -24.4127 2.00000 16 -24.4125 2.00000 17 -24.1130 2.00000 18 -24.1130 2.00000 19 -24.0795 2.00000 20 -24.0795 2.00000 21 -23.8463 2.00000 22 -23.8463 2.00000 23 -23.3587 2.00000 24 -23.3587 2.00000 25 -23.0958 2.00000 26 -23.0958 2.00000 27 -22.1838 2.00000 28 -22.1838 2.00000 29 -21.8278 2.00000 30 -21.8278 2.00000 31 -21.5319 2.00000 32 -21.5319 2.00000 33 -21.2079 2.00000 34 -21.2079 2.00000 35 -20.3185 2.00000 36 -20.3184 2.00000 37 -20.2552 2.00000 38 -20.2551 2.00000 39 -20.0618 2.00000 40 -20.0617 2.00000 41 -14.4401 2.00000 42 -14.4401 2.00000 43 -14.2989 2.00000 44 -14.2989 2.00000 45 -13.3669 2.00000 46 -13.3669 2.00000 47 -13.2873 2.00000 48 -13.2873 2.00000 49 -12.9876 2.00000 50 -12.9876 2.00000 51 -12.7222 2.00000 52 -12.7222 2.00000 53 -12.5759 2.00000 54 -12.5759 2.00000 55 -11.6549 2.00000 56 -11.6549 2.00000 57 -11.5093 2.00000 58 -11.5093 2.00000 59 -11.3187 2.00000 60 -11.3187 2.00000 61 -11.2158 2.00000 62 -11.2158 2.00000 63 -11.0245 2.00000 64 -11.0245 2.00000 65 -10.7621 2.00000 66 -10.7620 2.00000 67 -10.5990 2.00000 68 -10.5990 2.00000 69 -10.5176 2.00000 70 -10.5176 2.00000 71 -10.0760 2.00000 72 -10.0760 2.00000 73 -9.9860 2.00000 74 -9.9860 2.00000 75 -9.8654 2.00000 76 -9.8654 2.00000 77 -9.6682 2.00000 78 -9.6682 2.00000 79 -9.6290 2.00000 80 -9.6290 2.00000 81 -9.5615 2.00000 82 -9.5615 2.00000 83 -9.4681 2.00000 84 -9.4681 2.00000 85 -8.9747 2.00000 86 -8.9747 2.00000 87 -8.5144 2.00000 88 -8.5144 2.00000 89 -8.3969 2.00000 90 -8.3969 2.00000 91 -8.2850 2.00000 92 -8.2850 2.00000 93 -8.2323 2.00000 94 -8.2323 2.00000 95 -8.0794 2.00000 96 -8.0794 2.00000 97 -7.9652 2.00000 98 -7.9652 2.00000 99 -7.8430 2.00000 100 -7.8430 2.00000 101 -7.7774 2.00000 102 -7.7774 2.00000 103 -7.6419 2.00000 104 -7.6419 2.00000 105 -7.5976 2.00000 106 -7.5976 2.00000 107 -7.5541 2.00000 108 -7.5541 2.00000 109 -7.5257 2.00000 110 -7.5257 2.00000 111 -7.4970 2.00000 112 -7.4970 2.00000 113 -7.3445 2.00000 114 -7.3444 2.00000 115 -7.0717 2.00000 116 -7.0717 2.00000 117 -6.8268 2.00000 118 -6.8268 2.00000 119 -6.6419 2.00000 120 -6.6419 2.00000 121 -6.6213 2.00000 122 -6.6213 2.00000 123 -6.4385 2.00000 124 -6.4385 2.00000 125 -6.1264 2.00000 126 -6.1264 2.00000 127 -6.0101 2.00000 128 -6.0101 2.00000 129 -5.8873 2.00000 130 -5.8873 2.00000 131 -5.8001 2.00000 132 -5.8001 2.00000 133 -5.3735 2.00000 134 -5.3735 2.00000 135 -5.2321 2.00000 136 -5.2321 2.00000 137 -4.9797 2.00000 138 -4.9797 2.00000 139 -4.7813 2.00000 140 -4.7813 2.00000 141 -4.4882 2.00000 142 -4.4882 2.00000 143 -4.3443 2.00000 144 -4.3443 2.00000 145 -4.2308 2.00000 146 -4.2308 2.00000 147 -3.9191 2.00000 148 -3.9191 2.00000 149 -3.7458 2.00000 150 -3.7457 2.00000 151 -3.7059 2.00000 152 -3.7059 2.00000 153 -3.4394 2.00000 154 -3.4394 2.00000 155 -2.4271 2.00000 156 -2.4270 2.00000 157 -2.1633 2.00000 158 -2.1632 2.00000 159 -1.8968 1.93788 160 -1.8967 1.93762 161 -1.4226 0.00000 162 -1.4226 0.00000 163 0.3050 0.00000 164 0.3051 0.00000 165 1.0658 0.00000 166 1.0658 0.00000 167 1.1279 0.00000 168 1.1279 0.00000 169 1.6359 0.00000 170 1.6359 0.00000 171 1.9581 0.00000 172 1.9581 0.00000 173 2.4305 0.00000 174 2.4305 0.00000 175 2.7737 0.00000 176 2.7737 0.00000 177 2.9354 0.00000 178 2.9354 0.00000 179 3.1470 0.00000 180 3.1471 0.00000 181 3.1923 0.00000 182 3.1923 0.00000 183 3.2985 0.00000 184 3.2985 0.00000 185 3.4094 0.00000 186 3.4094 0.00000 187 3.6173 0.00000 188 3.6173 0.00000 189 3.7284 0.00000 190 3.7284 0.00000 191 3.9641 0.00000 192 3.9641 0.00000 193 4.2370 0.00000 194 4.2371 0.00000 195 4.2850 0.00000 196 4.2850 0.00000 197 4.3975 0.00000 198 4.3976 0.00000 199 4.4454 0.00000 200 4.4454 0.00000 201 4.7129 0.00000 202 4.7131 0.00000 203 4.7852 0.00000 204 4.7853 0.00000 205 4.9387 0.00000 206 4.9387 0.00000 207 5.0176 0.00000 208 5.0176 0.00000 209 5.1069 0.00000 210 5.1070 0.00000 211 5.3040 0.00000 212 5.3041 0.00000 213 5.4326 0.00000 214 5.4327 0.00000 215 5.6319 0.00000 216 5.6320 0.00000 217 5.6948 0.00000 218 5.6948 0.00000 219 5.7114 0.00000 220 5.7114 0.00000 221 5.8496 0.00000 222 5.8496 0.00000 223 5.9226 0.00000 224 5.9227 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2531 2.00000 2 -28.2511 2.00000 3 -26.3899 2.00000 4 -26.3894 2.00000 5 -25.5672 2.00000 6 -25.5401 2.00000 7 -25.3892 2.00000 8 -25.3886 2.00000 9 -25.0492 2.00000 10 -25.0456 2.00000 11 -24.9551 2.00000 12 -24.9153 2.00000 13 -24.5113 2.00000 14 -24.5066 2.00000 15 -24.4122 2.00000 16 -24.4114 2.00000 17 -24.1547 2.00000 18 -24.1475 2.00000 19 -24.0039 2.00000 20 -23.9530 2.00000 21 -23.8651 2.00000 22 -23.8036 2.00000 23 -23.3620 2.00000 24 -23.3619 2.00000 25 -23.1006 2.00000 26 -23.0864 2.00000 27 -22.1817 2.00000 28 -22.1809 2.00000 29 -21.8588 2.00000 30 -21.8485 2.00000 31 -21.5266 2.00000 32 -21.4872 2.00000 33 -21.2329 2.00000 34 -21.1772 2.00000 35 -20.3258 2.00000 36 -20.3049 2.00000 37 -20.2747 2.00000 38 -20.2680 2.00000 39 -20.0736 2.00000 40 -20.0339 2.00000 41 -14.5364 2.00000 42 -14.4708 2.00000 43 -14.3042 2.00000 44 -14.2935 2.00000 45 -13.5316 2.00000 46 -13.3680 2.00000 47 -13.2768 2.00000 48 -13.2628 2.00000 49 -13.0350 2.00000 50 -13.0014 2.00000 51 -12.8234 2.00000 52 -12.7669 2.00000 53 -12.5325 2.00000 54 -12.3866 2.00000 55 -11.6757 2.00000 56 -11.6099 2.00000 57 -11.5083 2.00000 58 -11.5045 2.00000 59 -11.3104 2.00000 60 -11.2003 2.00000 61 -11.1463 2.00000 62 -11.1069 2.00000 63 -10.9629 2.00000 64 -10.9499 2.00000 65 -10.8044 2.00000 66 -10.7219 2.00000 67 -10.6824 2.00000 68 -10.5739 2.00000 69 -10.4680 2.00000 70 -10.4250 2.00000 71 -10.0494 2.00000 72 -10.0212 2.00000 73 -9.9714 2.00000 74 -9.9458 2.00000 75 -9.9177 2.00000 76 -9.8938 2.00000 77 -9.7870 2.00000 78 -9.7053 2.00000 79 -9.7009 2.00000 80 -9.5920 2.00000 81 -9.5775 2.00000 82 -9.4950 2.00000 83 -9.4472 2.00000 84 -9.3855 2.00000 85 -9.0404 2.00000 86 -9.0379 2.00000 87 -8.6012 2.00000 88 -8.4935 2.00000 89 -8.4218 2.00000 90 -8.3963 2.00000 91 -8.3823 2.00000 92 -8.2901 2.00000 93 -8.1622 2.00000 94 -8.1379 2.00000 95 -8.1263 2.00000 96 -8.0379 2.00000 97 -7.9896 2.00000 98 -7.9547 2.00000 99 -7.9081 2.00000 100 -7.8786 2.00000 101 -7.7915 2.00000 102 -7.7488 2.00000 103 -7.6884 2.00000 104 -7.6738 2.00000 105 -7.6204 2.00000 106 -7.6070 2.00000 107 -7.5573 2.00000 108 -7.5560 2.00000 109 -7.5206 2.00000 110 -7.4964 2.00000 111 -7.4595 2.00000 112 -7.4369 2.00000 113 -7.3987 2.00000 114 -7.3418 2.00000 115 -7.1192 2.00000 116 -7.0550 2.00000 117 -6.8606 2.00000 118 -6.7704 2.00000 119 -6.6475 2.00000 120 -6.6457 2.00000 121 -6.6130 2.00000 122 -6.5668 2.00000 123 -6.4600 2.00000 124 -6.2829 2.00000 125 -6.1992 2.00000 126 -6.1572 2.00000 127 -6.1131 2.00000 128 -6.0670 2.00000 129 -5.8981 2.00000 130 -5.8821 2.00000 131 -5.8553 2.00000 132 -5.8430 2.00000 133 -5.4890 2.00000 134 -5.3615 2.00000 135 -5.1994 2.00000 136 -5.1920 2.00000 137 -4.9840 2.00000 138 -4.9696 2.00000 139 -4.8507 2.00000 140 -4.8206 2.00000 141 -4.5192 2.00000 142 -4.4594 2.00000 143 -4.3586 2.00000 144 -4.3034 2.00000 145 -4.2331 2.00000 146 -4.2066 2.00000 147 -3.9297 2.00000 148 -3.9117 2.00000 149 -3.7868 2.00000 150 -3.7345 2.00000 151 -3.7173 2.00000 152 -3.6817 2.00000 153 -3.4381 2.00000 154 -3.4185 2.00000 155 -2.4630 2.00000 156 -2.3975 2.00000 157 -2.1821 2.00000 158 -2.1298 2.00000 159 -1.8983 1.94359 160 -1.8980 1.94243 161 -1.1740 0.00000 162 -1.1136 0.00000 163 -0.1527 0.00000 164 0.0179 0.00000 165 0.7648 0.00000 166 0.9754 0.00000 167 1.3087 0.00000 168 1.5785 0.00000 169 1.7750 0.00000 170 1.8693 0.00000 171 2.0046 0.00000 172 2.0567 0.00000 173 2.5223 0.00000 174 2.5229 0.00000 175 2.5983 0.00000 176 2.7485 0.00000 177 2.8064 0.00000 178 2.8671 0.00000 179 3.0245 0.00000 180 3.0628 0.00000 181 3.2268 0.00000 182 3.2706 0.00000 183 3.3112 0.00000 184 3.3776 0.00000 185 3.4116 0.00000 186 3.4319 0.00000 187 3.5715 0.00000 188 3.6242 0.00000 189 3.6815 0.00000 190 3.7474 0.00000 191 3.8633 0.00000 192 3.8897 0.00000 193 4.0596 0.00000 194 4.2046 0.00000 195 4.3008 0.00000 196 4.3214 0.00000 197 4.4134 0.00000 198 4.4882 0.00000 199 4.5384 0.00000 200 4.5514 0.00000 201 4.7106 0.00000 202 4.8000 0.00000 203 4.8232 0.00000 204 4.9160 0.00000 205 4.9714 0.00000 206 5.0195 0.00000 207 5.0520 0.00000 208 5.1123 0.00000 209 5.2400 0.00000 210 5.2707 0.00000 211 5.3498 0.00000 212 5.3720 0.00000 213 5.4941 0.00000 214 5.4945 0.00000 215 5.5439 0.00000 216 5.6037 0.00000 217 5.6531 0.00000 218 5.6719 0.00000 219 5.7493 0.00000 220 5.7981 0.00000 221 5.8142 0.00000 222 5.8840 0.00000 223 5.9376 0.00000 224 5.9614 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.961 -0.002 0.011 -0.008 -0.004 0.023 -0.015 -0.000 -0.002 6.915 0.000 -0.000 10.349 0.000 -0.001 0.002 0.011 0.000 6.916 0.001 0.000 10.350 0.002 -0.002 -0.008 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.004 10.349 0.000 -0.001 14.568 0.000 -0.002 0.006 0.023 0.000 10.350 0.002 0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.001 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 0.004 -0.041 0.025 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.002 -0.000 0.001 -0.000 -0.011 -0.041 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.000 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.000 0.010 -0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.042 -0.007 0.020 -0.001 -0.011 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289320 Edisp (eV): -5.21948 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78768.60210 78958.75054-85466.87955 -317.39041 561.83036 106.30898 Hartree 83588.07477 83843.65355-77886.78708 -124.72573 264.44616 86.20966 E(xc) -1469.96566 -1470.21968 -1472.73103 -1.06308 1.59461 0.17744 Local ************************159013.78412 393.36100 -752.94439 -194.61576 n-local -844.14191 -838.06753 -852.70028 -2.00371 2.00674 0.64883 augment 206.67933 210.83663 218.39605 3.10679 -4.84493 0.25627 Kinetic 6062.05661 6108.02696 6236.54589 48.46348 -71.36054 1.43820 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68109 -6.73956 -5.83425 0.03080 0.16353 -0.06407 ------------------------------------------------------------------------------------- Total 2.43916 -3.33215 -3.46748 -0.22087 0.89153 0.35954 in kB 2.10549 -2.87632 -2.99313 -0.19065 0.76957 0.31036 external pressure = -1.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.381E+01 -.783E+00 0.148E+03 -.296E+01 0.965E+00 -.149E+03 -.890E+00 -.174E+00 0.139E+01 0.176E-03 -.243E-03 -.159E-02 0.381E+01 -.784E+00 0.148E+03 -.296E+01 0.965E+00 -.149E+03 -.890E+00 -.174E+00 0.139E+01 0.119E-03 0.804E-04 -.156E-02 0.325E+01 -.262E+01 -.279E+03 -.349E+01 0.207E+01 0.278E+03 0.227E+00 0.570E+00 0.127E+01 0.153E-03 -.108E-03 -.161E-02 0.325E+01 -.262E+01 -.279E+03 -.349E+01 0.207E+01 0.278E+03 0.227E+00 0.570E+00 0.127E+01 0.152E-03 -.101E-03 -.161E-02 -.554E+01 -.115E+02 -.289E+03 0.443E+01 0.130E+02 0.284E+03 0.111E+01 -.153E+01 0.548E+01 -.292E-03 -.535E-03 -.291E-02 0.550E+01 0.749E+01 0.992E+03 -.692E+01 -.985E+01 -.999E+03 0.143E+01 0.236E+01 0.630E+01 -.141E-02 -.352E-03 -.353E-02 -.554E+01 -.115E+02 -.289E+03 0.443E+01 0.130E+02 0.284E+03 0.111E+01 -.153E+01 0.548E+01 -.275E-03 -.464E-03 -.285E-02 0.550E+01 0.749E+01 0.992E+03 -.692E+01 -.985E+01 -.999E+03 0.143E+01 0.236E+01 0.630E+01 -.122E-02 0.865E-05 -.391E-02 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.354E+02 0.212E+02 0.840E+01 0.230E-02 -.128E-03 -.371E-02 0.209E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.317E+02 -.292E+02 0.149E+02 -.728E-03 -.525E-02 -.148E-02 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.354E+02 0.212E+02 0.840E+01 0.231E-02 -.156E-03 -.380E-02 0.209E+03 -.163E+03 0.110E+04 -.240E+03 0.192E+03 -.112E+04 0.317E+02 -.292E+02 0.149E+02 -.236E-02 -.385E-02 -.169E-02 -.333E+02 -.100E+03 -.825E+03 0.368E+02 0.113E+03 0.857E+03 -.351E+01 -.130E+02 -.317E+02 0.195E-02 0.142E-02 -.215E-02 -.214E+01 0.221E+03 0.127E+04 0.249E+01 -.260E+03 -.131E+04 -.364E+00 0.392E+02 0.368E+02 -.176E-02 -.264E-02 0.255E-02 -.333E+02 -.100E+03 -.825E+03 0.368E+02 0.113E+03 0.857E+03 -.351E+01 -.130E+02 -.317E+02 0.196E-02 0.146E-02 -.214E-02 -.214E+01 0.221E+03 0.127E+04 0.249E+01 -.260E+03 -.131E+04 -.364E+00 0.392E+02 0.368E+02 -.153E-02 0.191E-03 0.376E-02 0.586E+01 -.185E+03 0.837E+02 -.726E+01 0.222E+03 -.119E+03 0.139E+01 -.362E+02 0.350E+02 0.393E-04 0.428E-02 -.415E-02 0.566E+02 0.110E+03 0.500E+03 -.622E+02 -.124E+03 -.470E+03 0.551E+01 0.139E+02 -.297E+02 -.759E-03 0.742E-03 -.268E-02 0.586E+01 -.185E+03 0.837E+02 -.726E+01 0.222E+03 -.119E+03 0.139E+01 -.362E+02 0.350E+02 0.869E-04 0.447E-02 -.416E-02 0.566E+02 0.110E+03 0.500E+03 -.622E+02 -.124E+03 -.470E+03 0.551E+01 0.139E+02 -.297E+02 -.372E-03 0.196E-02 -.439E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.476E+01 0.225E-03 0.109E-03 -.247E-02 -.245E+03 -.946E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.354E+02 -.185E+02 0.693E+01 -.218E-02 0.257E-03 -.310E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.476E+01 0.246E-03 0.136E-03 -.237E-02 -.245E+03 -.946E+02 0.103E+04 0.281E+03 0.113E+03 -.104E+04 -.354E+02 -.185E+02 0.693E+01 -.337E-02 -.742E-03 -.321E-02 -.205E+02 -.219E+02 0.229E+03 0.124E+02 0.232E+02 -.268E+03 0.807E+01 -.140E+01 0.390E+02 -.228E-02 -.200E-02 -.213E-02 0.242E+02 0.377E+02 0.581E+03 -.176E+02 -.485E+02 -.555E+03 -.653E+01 0.109E+02 -.266E+02 0.208E-02 -.358E-02 -.772E-02 -.205E+02 -.219E+02 0.229E+03 0.124E+02 0.232E+02 -.268E+03 0.807E+01 -.140E+01 0.390E+02 -.215E-02 -.167E-02 -.232E-02 0.242E+02 0.377E+02 0.581E+03 -.176E+02 -.485E+02 -.555E+03 -.653E+01 0.109E+02 -.266E+02 0.138E-02 -.230E-02 -.756E-02 -.344E+02 0.299E+02 0.626E+02 0.719E+02 -.424E+02 -.452E+02 -.375E+02 0.125E+02 -.174E+02 -.425E-02 0.318E-02 -.813E-02 0.515E+02 -.581E+02 0.780E+03 -.774E+02 0.691E+02 -.772E+03 0.259E+02 -.110E+02 -.754E+01 -.671E-03 -.984E-03 -.297E-03 -.344E+02 0.299E+02 0.626E+02 0.719E+02 -.424E+02 -.452E+02 -.375E+02 0.125E+02 -.174E+02 -.403E-02 0.279E-02 -.797E-02 0.515E+02 -.581E+02 0.780E+03 -.774E+02 0.691E+02 -.772E+03 0.259E+02 -.110E+02 -.754E+01 -.125E-02 -.282E-02 -.326E-03 0.483E+02 -.244E+02 0.189E+03 -.689E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.280E+02 -.294E-02 -.229E-02 -.418E-02 -.517E+02 -.673E+01 0.504E+03 0.367E+02 -.866E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 0.676E-03 -.261E-02 -.325E-02 0.483E+02 -.244E+02 0.189E+03 -.689E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.280E+02 -.298E-02 -.190E-02 -.332E-02 -.517E+02 -.673E+01 0.504E+03 0.367E+02 -.866E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 0.107E-04 -.233E-02 -.415E-02 0.842E+01 -.221E+01 -.748E+03 -.250E+02 0.340E+01 0.775E+03 0.166E+02 -.118E+01 -.269E+02 0.173E-02 -.176E-02 -.516E-02 0.841E+01 0.377E+01 -.108E+04 -.252E+02 0.166E+02 0.110E+04 0.168E+02 -.204E+02 -.269E+02 0.172E-02 0.384E-02 -.539E-02 0.842E+01 -.221E+01 -.748E+03 -.250E+02 0.340E+01 0.775E+03 0.166E+02 -.118E+01 -.269E+02 0.173E-02 -.174E-02 -.517E-02 0.841E+01 0.377E+01 -.108E+04 -.252E+02 0.166E+02 0.110E+04 0.168E+02 -.204E+02 -.269E+02 0.172E-02 0.384E-02 -.538E-02 0.563E+01 0.312E+01 -.811E+03 0.851E+01 -.128E+01 0.839E+03 -.141E+02 -.184E+01 -.280E+02 -.540E-03 -.683E-03 -.573E-02 -.288E+02 0.159E+02 -.105E+04 0.656E+02 -.819E+01 0.106E+04 -.367E+02 -.775E+01 -.675E+01 0.324E-02 -.210E-02 -.607E-02 0.563E+01 0.312E+01 -.811E+03 0.851E+01 -.128E+01 0.839E+03 -.141E+02 -.184E+01 -.280E+02 -.535E-03 -.707E-03 -.571E-02 -.288E+02 0.159E+02 -.105E+04 0.656E+02 -.819E+01 0.106E+04 -.367E+02 -.775E+01 -.675E+01 0.324E-02 -.211E-02 -.608E-02 -.114E+02 -.413E+02 -.109E+04 0.245E+02 0.491E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 0.272E-02 -.367E-02 -.281E-02 0.759E+01 -.331E+01 -.433E+03 -.707E+01 0.122E+02 0.460E+03 -.511E+00 -.891E+01 -.273E+02 0.262E-02 0.134E-02 -.362E-02 -.114E+02 -.413E+02 -.109E+04 0.245E+02 0.491E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 0.272E-02 -.367E-02 -.281E-02 0.759E+01 -.331E+01 -.433E+03 -.707E+01 0.122E+02 0.460E+03 -.511E+00 -.891E+01 -.273E+02 0.262E-02 0.127E-02 -.367E-02 0.144E+02 -.433E+02 -.293E+02 -.169E+02 0.488E+02 0.350E+02 0.251E+01 -.542E+01 -.573E+01 0.103E-04 -.143E-03 -.477E-03 0.262E+01 0.167E+02 0.173E+03 -.758E+00 -.197E+02 -.178E+03 -.188E+01 0.303E+01 0.489E+01 0.440E-03 -.430E-03 -.967E-03 0.144E+02 -.433E+02 -.293E+02 -.169E+02 0.488E+02 0.350E+02 0.251E+01 -.542E+01 -.573E+01 0.175E-04 -.123E-03 -.511E-03 0.263E+01 0.167E+02 0.173E+03 -.758E+00 -.197E+02 -.178E+03 -.188E+01 0.303E+01 0.489E+01 0.198E-03 -.138E-03 -.844E-03 -.458E+02 0.327E+02 -.305E+01 0.514E+02 -.376E+02 0.646E+01 -.560E+01 0.492E+01 -.339E+01 -.734E-04 -.292E-04 -.479E-03 0.368E+02 -.219E+02 0.128E+03 -.416E+02 0.268E+02 -.130E+03 0.481E+01 -.495E+01 0.186E+01 -.410E-04 0.272E-04 -.892E-03 -.458E+02 0.327E+02 -.305E+01 0.514E+02 -.376E+02 0.646E+01 -.560E+01 0.492E+01 -.339E+01 -.505E-04 0.266E-04 -.499E-03 0.368E+02 -.219E+02 0.128E+03 -.416E+02 0.268E+02 -.130E+03 0.481E+01 -.495E+01 0.186E+01 -.172E-03 0.375E-03 -.101E-02 0.532E+02 0.456E+02 0.576E+02 -.590E+02 -.504E+02 -.610E+02 0.577E+01 0.486E+01 0.341E+01 -.125E-03 0.314E-03 -.716E-03 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.641E+01 -.356E+01 -.677E+00 0.209E-03 0.305E-03 -.679E-03 0.532E+02 0.456E+02 0.576E+02 -.590E+02 -.504E+02 -.610E+02 0.577E+01 0.486E+01 0.341E+01 -.907E-04 0.233E-03 -.706E-03 -.379E+02 -.220E+02 0.116E+03 0.444E+02 0.256E+02 -.115E+03 -.641E+01 -.356E+01 -.677E+00 -.644E-05 0.800E-05 -.579E-03 0.331E+02 -.630E+02 0.108E+02 -.364E+02 0.706E+02 -.104E+02 0.322E+01 -.757E+01 -.336E+00 -.104E-03 -.625E-04 -.795E-03 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.893E+00 0.591E+01 0.452E+01 -.106E-03 -.912E-04 -.500E-03 0.331E+02 -.630E+02 0.108E+02 -.364E+02 0.706E+02 -.104E+02 0.322E+01 -.757E+01 -.336E+00 -.761E-04 -.112E-03 -.735E-03 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.893E+00 0.591E+01 0.452E+01 -.251E-03 -.569E-03 -.535E-03 -.672E+02 -.742E+01 0.636E+02 0.748E+02 0.728E+01 -.657E+02 -.758E+01 0.114E+00 0.206E+01 -.191E-03 -.107E-03 -.813E-03 -.227E+01 -.308E+01 0.159E+03 -.640E+00 0.363E+01 -.163E+03 0.291E+01 -.531E+00 0.463E+01 -.245E-03 -.821E-04 -.993E-03 -.672E+02 -.742E+01 0.636E+02 0.748E+02 0.728E+01 -.657E+02 -.758E+01 0.114E+00 0.206E+01 -.161E-03 -.292E-04 -.654E-03 -.227E+01 -.308E+01 0.159E+03 -.640E+00 0.363E+01 -.163E+03 0.291E+01 -.531E+00 0.463E+01 -.457E-03 -.659E-04 -.119E-02 0.303E+02 0.346E+02 0.829E+02 -.327E+02 -.391E+02 -.869E+02 0.242E+01 0.452E+01 0.403E+01 -.951E-04 -.868E-04 -.947E-03 -.608E+02 -.386E+02 0.107E+03 0.676E+02 0.429E+02 -.108E+03 -.678E+01 -.423E+01 0.118E+01 0.263E-03 -.553E-04 -.707E-03 0.303E+02 0.346E+02 0.829E+02 -.327E+02 -.391E+02 -.869E+02 0.242E+01 0.452E+01 0.403E+01 -.113E-03 -.264E-04 -.688E-03 -.608E+02 -.386E+02 0.107E+03 0.676E+02 0.429E+02 -.108E+03 -.678E+01 -.423E+01 0.118E+01 0.208E-03 -.112E-03 -.792E-03 0.485E+01 -.172E+02 -.462E+02 -.614E+01 0.212E+02 0.410E+02 0.129E+01 -.397E+01 0.523E+01 0.131E-03 -.194E-03 -.654E-03 0.153E+02 0.681E+02 -.158E+03 -.161E+02 -.757E+02 0.156E+03 0.805E+00 0.761E+01 0.164E+01 -.869E-04 0.259E-05 -.861E-03 0.485E+01 -.172E+02 -.462E+02 -.614E+01 0.212E+02 0.410E+02 0.129E+01 -.397E+01 0.523E+01 0.132E-03 -.190E-03 -.661E-03 0.153E+02 0.681E+02 -.158E+03 -.161E+02 -.757E+02 0.156E+03 0.805E+00 0.761E+01 0.164E+01 -.867E-04 0.289E-05 -.858E-03 -.480E+02 0.144E+02 -.970E+02 0.540E+02 -.182E+02 0.953E+02 -.597E+01 0.384E+01 0.168E+01 -.175E-03 0.833E-04 -.696E-03 -.498E+02 -.143E+02 -.138E+03 0.556E+02 0.163E+02 0.135E+03 -.584E+01 -.200E+01 0.383E+01 -.141E-03 0.227E-03 -.806E-03 -.480E+02 0.144E+02 -.970E+02 0.540E+02 -.182E+02 0.953E+02 -.597E+01 0.384E+01 0.168E+01 -.174E-03 0.890E-04 -.699E-03 -.498E+02 -.143E+02 -.138E+03 0.556E+02 0.163E+02 0.135E+03 -.584E+01 -.200E+01 0.383E+01 -.141E-03 0.229E-03 -.804E-03 0.417E+02 0.193E+02 -.110E+03 -.472E+02 -.233E+02 0.109E+03 0.551E+01 0.395E+01 0.161E+01 -.886E-04 -.572E-04 -.787E-03 0.710E+02 -.281E+02 -.213E+03 -.782E+02 0.310E+02 0.216E+03 0.717E+01 -.294E+01 -.312E+01 -.728E-04 -.217E-04 -.518E-03 0.417E+02 0.193E+02 -.110E+03 -.472E+02 -.233E+02 0.109E+03 0.551E+01 0.395E+01 0.161E+01 -.882E-04 -.627E-04 -.784E-03 0.710E+02 -.281E+02 -.213E+03 -.782E+02 0.310E+02 0.216E+03 0.717E+01 -.294E+01 -.312E+01 -.727E-04 -.226E-04 -.519E-03 -.346E+01 -.191E+02 -.530E+02 0.456E+01 0.233E+02 0.475E+02 -.110E+01 -.417E+01 0.542E+01 0.115E-04 0.377E-04 -.773E-03 0.705E+01 0.483E+02 -.131E+03 -.879E+01 -.542E+02 0.128E+03 0.174E+01 0.588E+01 0.381E+01 0.204E-03 -.541E-04 -.893E-03 -.346E+01 -.191E+02 -.530E+02 0.456E+01 0.233E+02 0.475E+02 -.110E+01 -.417E+01 0.542E+01 0.130E-04 0.338E-04 -.765E-03 0.705E+01 0.483E+02 -.131E+03 -.879E+01 -.542E+02 0.128E+03 0.174E+01 0.588E+01 0.381E+01 0.205E-03 -.539E-04 -.896E-03 0.626E+02 -.434E+02 -.223E+03 -.688E+02 0.475E+02 0.227E+03 0.619E+01 -.417E+01 -.386E+01 -.190E-03 -.761E-04 0.103E-03 0.386E+02 0.391E+01 -.454E+01 -.451E+02 -.473E+01 -.263E-01 0.654E+01 0.803E+00 0.455E+01 0.898E-04 -.410E-04 -.517E-03 0.626E+02 -.434E+02 -.223E+03 -.688E+02 0.475E+02 0.227E+03 0.619E+01 -.417E+01 -.386E+01 -.190E-03 -.766E-04 0.104E-03 0.386E+02 0.391E+01 -.454E+01 -.451E+02 -.473E+01 -.263E-01 0.654E+01 0.803E+00 0.455E+01 0.935E-04 -.529E-04 -.529E-03 -.392E+02 0.469E+02 -.239E+03 0.431E+02 -.520E+02 0.244E+03 -.390E+01 0.521E+01 -.530E+01 0.167E-03 -.116E-03 -.569E-04 -.323E+02 0.184E+02 -.110E+02 0.386E+02 -.208E+02 0.717E+01 -.628E+01 0.232E+01 0.385E+01 -.359E-04 0.136E-03 -.454E-03 -.392E+02 0.469E+02 -.239E+03 0.431E+02 -.520E+02 0.244E+03 -.390E+01 0.521E+01 -.530E+01 0.167E-03 -.115E-03 -.569E-04 -.323E+02 0.184E+02 -.110E+02 0.386E+02 -.208E+02 0.717E+01 -.628E+01 0.232E+01 0.385E+01 -.356E-04 0.146E-03 -.438E-03 ----------------------------------------------------------------------------------------------- 0.155E+02 0.433E+02 0.949E+02 -.668E-12 0.426E-12 -.531E-11 -.155E+02 -.433E+02 -.947E+02 -.136E-02 -.232E-01 -.195E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13479 -0.11159 15.12297 -0.016275 0.011218 0.021764 3.47044 4.83871 15.12297 -0.016275 0.011218 0.021764 6.89919 9.10702 21.19464 -0.011764 0.006394 -0.021834 3.29396 4.15672 21.19464 -0.011764 0.006394 -0.021834 3.15231 8.13905 18.86464 0.009799 0.007806 0.043102 3.85289 1.63840 12.59614 0.010249 -0.003714 0.007161 6.75754 3.18876 18.86464 0.009799 0.007806 0.043102 0.24765 6.58869 12.59614 0.010249 -0.003714 0.007161 0.79349 2.37835 18.70501 -0.006075 0.018425 0.017312 6.40279 7.60286 12.38865 -0.036094 -0.018698 -0.001849 4.39873 7.32865 18.70501 -0.006075 0.018425 0.017312 2.79755 2.65257 12.38865 -0.036094 -0.018698 -0.001849 3.21905 8.79841 20.27052 0.005097 -0.021617 0.011071 3.86044 0.56821 11.63043 -0.016490 -0.017521 0.017003 6.82428 3.84811 20.27052 0.005097 -0.021617 0.011071 0.25521 5.51850 11.63043 -0.016490 -0.017521 0.017003 3.04934 9.17826 17.86735 -0.012161 0.025461 -0.007827 3.62623 1.01962 14.02660 -0.013136 0.007372 -0.031379 6.65458 4.22796 17.86735 -0.012161 0.025461 -0.007827 0.02099 5.96991 14.02660 -0.013136 0.007372 -0.031379 1.98855 7.21224 18.88709 0.009502 -0.024341 0.012172 5.19059 2.34105 12.69006 0.033003 0.001968 0.024175 5.59378 2.26194 18.88709 0.009502 -0.024341 0.012172 1.58535 7.29134 12.69006 0.033003 0.001968 0.024175 1.28276 0.77368 16.39858 -0.006081 -0.026291 -0.004135 5.37564 8.89419 14.32266 0.009899 0.035274 -0.004651 4.88799 5.72398 16.39858 -0.006081 -0.026291 -0.004135 1.77041 3.94390 14.32266 0.009899 0.035274 -0.004651 2.06524 4.98755 16.83145 -0.011052 0.016224 -0.017742 4.85084 4.76019 13.71859 0.010242 -0.002718 -0.009259 5.67048 0.03726 16.83145 -0.011052 0.016224 -0.017742 1.24560 9.71049 13.71859 0.010242 -0.002718 -0.009259 0.54416 7.81330 15.83346 0.016590 0.005662 0.005136 6.61969 1.92705 14.73061 0.011757 0.001506 0.015255 4.14940 2.86300 15.83346 0.016590 0.005662 0.005136 3.01445 6.87735 14.73061 0.011757 0.001506 0.015255 1.17310 0.61105 20.57202 -0.022066 -0.006378 0.023804 1.29913 7.93636 21.93163 0.007280 0.012212 0.012582 4.77834 5.56134 20.57202 -0.022066 -0.006378 0.023804 4.90437 2.98607 21.93163 0.007280 0.012212 0.012582 1.68261 5.41311 20.78001 0.015763 -0.015413 0.018058 1.99297 2.72172 22.07599 -0.002533 -0.006792 -0.010656 5.28784 0.46282 20.78001 0.015763 -0.015413 0.018058 5.59820 7.67201 22.07599 -0.002533 -0.006792 -0.010656 3.41145 5.05761 23.14589 0.015029 0.017774 -0.014541 3.22442 3.22779 19.43300 0.014471 0.010570 -0.011940 7.01669 0.10732 23.14589 0.015029 0.017774 -0.014541 6.82965 8.17809 19.43300 0.014471 0.010570 -0.011940 0.99620 1.39839 17.09047 -0.005532 0.014564 0.020402 5.70410 8.38276 13.48542 -0.008647 -0.013919 -0.005570 4.60144 6.34868 17.09047 -0.005532 0.014564 0.020402 2.09887 3.43246 13.48542 -0.008647 -0.013919 -0.005570 1.94522 0.19453 16.82693 0.004434 -0.020977 -0.006652 4.70582 9.59490 14.04939 0.004699 -0.027762 0.002065 5.55046 5.14483 16.82693 0.004434 -0.020977 -0.006652 1.10059 4.64461 14.04939 0.004699 -0.027762 0.002065 1.36862 4.43097 16.42732 0.010542 0.016541 0.012500 5.72714 5.23047 13.80664 0.024888 0.021572 0.009752 4.97385 9.38126 16.42732 0.010542 0.016541 0.012500 2.12191 0.28017 13.80664 0.024888 0.021572 0.009752 1.66488 5.88106 16.86044 0.002821 -0.008449 -0.015816 4.98480 3.96771 13.12862 -0.005108 -0.032756 -0.016694 5.27011 0.93076 16.86044 0.002821 -0.008449 -0.015816 1.37956 8.91800 13.12862 -0.005108 -0.032756 -0.016694 1.49757 7.79565 15.56911 -0.018229 -0.003208 0.005146 6.06448 2.04353 13.84837 -0.009397 -0.002666 -0.018960 5.10281 2.84535 15.56911 -0.018229 -0.003208 0.005146 2.45925 6.99383 13.84837 -0.009397 -0.002666 -0.018960 0.18575 7.10408 15.18474 -0.017785 0.004633 -0.021203 0.23229 2.44278 14.57722 0.003487 -0.002747 -0.006155 3.79098 2.15379 15.18474 -0.017785 0.004633 -0.021203 3.83753 7.39307 14.57722 0.003487 -0.002747 -0.006155 0.98431 1.21374 19.77350 -0.013323 -0.017094 -0.001612 1.20551 6.97556 21.71259 0.001246 0.004471 -0.037430 4.58955 6.16404 19.77350 -0.013323 -0.017094 -0.001612 4.81075 2.02526 21.71259 0.001246 0.004471 -0.037430 1.98980 0.08216 20.33074 -0.002182 0.008297 0.019871 2.10240 8.20034 21.39049 0.003095 0.005242 -0.024706 5.59503 5.03246 20.33074 -0.002182 0.008297 0.019871 5.70763 3.25005 21.39049 0.003095 0.005242 -0.024706 0.88511 4.84320 20.53320 0.005716 -0.006669 0.009989 1.15192 3.05644 22.43037 0.001035 0.004127 -0.015651 4.49034 -0.10710 20.53320 0.005716 -0.006669 0.009989 4.75716 8.00674 22.43037 0.001035 0.004127 -0.015651 1.83688 6.02177 19.98472 0.016381 -0.003490 -0.028359 1.72918 1.91027 21.54344 0.019399 0.039206 -0.002847 5.44211 1.07148 19.98472 0.016381 -0.003490 -0.028359 5.33441 6.86056 21.54344 0.019399 0.039206 -0.002847 2.69682 5.52323 23.61368 -0.002767 -0.014167 -0.007429 2.42477 3.12415 18.86723 -0.017778 0.002436 0.014961 6.30206 0.57294 23.61368 -0.002767 -0.014167 -0.007429 6.03000 8.07445 18.86723 -0.017778 0.002436 0.014961 0.23785 -0.48945 23.78390 -0.013203 0.006784 -0.003909 0.42206 7.87931 18.93397 0.001251 -0.008352 0.025527 3.84308 4.46085 23.78390 -0.013203 0.006784 -0.003909 4.02730 2.92901 18.93397 0.001251 -0.008352 0.025527 ----------------------------------------------------------------------------------- total drift: 0.002021 -0.003334 0.001972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5859199845 eV energy without entropy= -504.5713332597 energy(sigma->0) = -504.57862662 d Force = 0.1497998E-02[ 0.103E-02, 0.196E-02] d Energy = 0.1508007E-02-0.100E-04 d Force =-0.8437277E+01[-0.843E+01,-0.844E+01] d Ewald =-0.8437277E+01-0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001508 1 .order -0.001498 -0.001965 -0.001031 (g-gl).g = 0.729E-02 g.g = 0.755E-02 gl.gl = 0.971E-02 g(Force) = 0.755E-02 g(Stress)= 0.000E+00 ortho =-0.669E-04 gamma = 0.75120 trial = 0.26201 opt step = 0.55149 (harmonic = 0.55149) maximal distance =0.00539372 next E = -504.586480 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2241343E-02 (-0.6524683E-01) number of electron 320.0000000 magnetization augmentation part 24.2831277 magnetization free energy = -0.499364203666E+03 energy without entropy= -0.499349940120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1350667E-02 (-0.1435173E-02) number of electron 320.0000000 magnetization augmentation part 24.2791687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.499365554333E+03 energy without entropy= -0.499350056646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4389016E-03 (-0.5828460E-04) number of electron 320.0000000 magnetization augmentation part 24.2938617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 1.0987 0.2889 free energy = -0.499365993235E+03 energy without entropy= -0.499355431316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5377173E-03 (-0.3176062E-04) number of electron 320.0000000 magnetization augmentation part 24.2798011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 1.8982 0.9872 0.2212 free energy = -0.499365455518E+03 energy without entropy= -0.499350224797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1888394E-04 (-0.1330506E-04) number of electron 320.0000000 magnetization augmentation part 24.2828292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.2452 1.0417 1.0417 0.2194 free energy = -0.499365436634E+03 energy without entropy= -0.499351146079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3820158E-05 (-0.4718939E-05) number of electron 320.0000000 magnetization augmentation part 24.2828292 magnetization free energy = -0.499365440454E+03 energy without entropy= -0.499350899385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5586 2 -41.5586 3 -44.5575 4 -44.5575 5 -99.8263 6 -96.0086 7 -99.8263 8 -96.0078 9 -79.6138 10 -75.7099 11 -79.6138 12 -75.7115 13 -79.8166 14 -75.3050 15 -79.8166 16 -75.3028 17 -79.1550 18 -76.1498 19 -79.1550 20 -76.1496 21 -79.5156 22 -75.9411 23 -79.5156 24 -75.9395 25 -78.3474 26 -77.0460 27 -78.3474 28 -77.0461 29 -78.6174 30 -76.5663 31 -78.6174 32 -76.5662 33 -77.5019 34 -77.3589 35 -77.5020 36 -77.3588 37 -80.5247 38 -80.6098 39 -80.5247 40 -80.6098 41 -80.4546 42 -80.7953 43 -80.4546 44 -80.7953 45 -81.7251 46 -79.7960 47 -81.7251 48 -79.7960 49 -42.2778 50 -39.5457 51 -42.2778 52 -39.5460 53 -42.0801 54 -40.1766 55 -42.0801 56 -40.1766 57 -42.3431 58 -39.8182 59 -42.3431 60 -39.8182 61 -42.3408 62 -39.7569 63 -42.3408 64 -39.7566 65 -41.1954 66 -39.6226 67 -41.1955 68 -39.6224 69 -40.2095 70 -41.0970 71 -40.2095 72 -41.0970 73 -43.3145 74 -44.1310 75 -43.3145 76 -44.1310 77 -43.7762 78 -43.8150 79 -43.7762 80 -43.8150 81 -43.4850 82 -44.9111 83 -43.4850 84 -44.9111 85 -43.3926 86 -43.7796 87 -43.3926 88 -43.7796 89 -45.5871 90 -43.2027 91 -45.5871 92 -43.2027 93 -45.4681 94 -43.0487 95 -45.4681 96 -43.0487 E-fermi : -1.8297 XC(G=0): -4.3220 alpha+bet : -3.1374 Fermi energy: -1.8296697239 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2592 2.00000 2 -28.2423 2.00000 3 -26.3932 2.00000 4 -26.3863 2.00000 5 -25.5887 2.00000 6 -25.5413 2.00000 7 -25.3732 2.00000 8 -25.3407 2.00000 9 -25.1827 2.00000 10 -25.0058 2.00000 11 -24.9107 2.00000 12 -24.8933 2.00000 13 -24.4584 2.00000 14 -24.4526 2.00000 15 -24.4229 2.00000 16 -24.4027 2.00000 17 -24.1135 2.00000 18 -24.1085 2.00000 19 -24.0838 2.00000 20 -24.0785 2.00000 21 -23.9062 2.00000 22 -23.7944 2.00000 23 -23.3602 2.00000 24 -23.3464 2.00000 25 -23.1046 2.00000 26 -23.0895 2.00000 27 -22.1831 2.00000 28 -22.1781 2.00000 29 -21.8199 2.00000 30 -21.8188 2.00000 31 -21.5787 2.00000 32 -21.4911 2.00000 33 -21.2487 2.00000 34 -21.1591 2.00000 35 -20.3443 2.00000 36 -20.2981 2.00000 37 -20.2711 2.00000 38 -20.2393 2.00000 39 -20.1019 2.00000 40 -20.0238 2.00000 41 -14.6041 2.00000 42 -14.3097 2.00000 43 -14.2926 2.00000 44 -14.1726 2.00000 45 -13.6152 2.00000 46 -13.4563 2.00000 47 -13.2698 2.00000 48 -13.1909 2.00000 49 -13.1212 2.00000 50 -12.8239 2.00000 51 -12.7702 2.00000 52 -12.6309 2.00000 53 -12.5365 2.00000 54 -12.4756 2.00000 55 -11.8597 2.00000 56 -11.6859 2.00000 57 -11.5263 2.00000 58 -11.4300 2.00000 59 -11.3655 2.00000 60 -11.3254 2.00000 61 -11.2748 2.00000 62 -11.1562 2.00000 63 -11.0781 2.00000 64 -10.9610 2.00000 65 -10.8171 2.00000 66 -10.7395 2.00000 67 -10.6011 2.00000 68 -10.5633 2.00000 69 -10.4193 2.00000 70 -10.3079 2.00000 71 -10.1796 2.00000 72 -10.0602 2.00000 73 -10.0055 2.00000 74 -9.9471 2.00000 75 -9.9248 2.00000 76 -9.8965 2.00000 77 -9.8607 2.00000 78 -9.7632 2.00000 79 -9.6420 2.00000 80 -9.5743 2.00000 81 -9.5577 2.00000 82 -9.4951 2.00000 83 -9.4113 2.00000 84 -9.3962 2.00000 85 -9.1575 2.00000 86 -8.6707 2.00000 87 -8.6440 2.00000 88 -8.4788 2.00000 89 -8.4752 2.00000 90 -8.3675 2.00000 91 -8.3198 2.00000 92 -8.2666 2.00000 93 -8.2154 2.00000 94 -8.1678 2.00000 95 -8.1402 2.00000 96 -8.1114 2.00000 97 -7.9835 2.00000 98 -7.9602 2.00000 99 -7.8746 2.00000 100 -7.7877 2.00000 101 -7.7759 2.00000 102 -7.7527 2.00000 103 -7.7031 2.00000 104 -7.6962 2.00000 105 -7.6234 2.00000 106 -7.6175 2.00000 107 -7.6088 2.00000 108 -7.5388 2.00000 109 -7.5325 2.00000 110 -7.4779 2.00000 111 -7.4618 2.00000 112 -7.4510 2.00000 113 -7.4348 2.00000 114 -7.2281 2.00000 115 -7.0976 2.00000 116 -6.9421 2.00000 117 -6.7768 2.00000 118 -6.7456 2.00000 119 -6.7048 2.00000 120 -6.6929 2.00000 121 -6.6290 2.00000 122 -6.5862 2.00000 123 -6.5294 2.00000 124 -6.4254 2.00000 125 -6.2609 2.00000 126 -6.0722 2.00000 127 -6.0227 2.00000 128 -5.9528 2.00000 129 -5.8816 2.00000 130 -5.8796 2.00000 131 -5.8450 2.00000 132 -5.7617 2.00000 133 -5.4263 2.00000 134 -5.3481 2.00000 135 -5.2402 2.00000 136 -5.2083 2.00000 137 -5.0080 2.00000 138 -4.9494 2.00000 139 -4.8676 2.00000 140 -4.7192 2.00000 141 -4.5448 2.00000 142 -4.4443 2.00000 143 -4.3945 2.00000 144 -4.3077 2.00000 145 -4.2231 2.00000 146 -4.1657 2.00000 147 -3.9300 2.00000 148 -3.9022 2.00000 149 -3.7785 2.00000 150 -3.7705 2.00000 151 -3.6740 2.00000 152 -3.6736 2.00000 153 -3.4798 2.00000 154 -3.4114 2.00000 155 -2.4756 2.00000 156 -2.3953 2.00000 157 -2.2058 2.00000 158 -2.1164 2.00000 159 -1.9078 1.97293 160 -1.8772 1.82124 161 -1.8199 0.78332 162 -0.6011 0.00000 163 -0.0945 0.00000 164 -0.0374 0.00000 165 0.6436 0.00000 166 1.0062 0.00000 167 1.4511 0.00000 168 1.5433 0.00000 169 1.7249 0.00000 170 1.8381 0.00000 171 2.0435 0.00000 172 2.1689 0.00000 173 2.4110 0.00000 174 2.4759 0.00000 175 2.6614 0.00000 176 2.6861 0.00000 177 2.7989 0.00000 178 2.8845 0.00000 179 2.9943 0.00000 180 3.0755 0.00000 181 3.0860 0.00000 182 3.2014 0.00000 183 3.2043 0.00000 184 3.3459 0.00000 185 3.3729 0.00000 186 3.5022 0.00000 187 3.5137 0.00000 188 3.6046 0.00000 189 3.6359 0.00000 190 3.8006 0.00000 191 3.8042 0.00000 192 4.0082 0.00000 193 4.0388 0.00000 194 4.1547 0.00000 195 4.1996 0.00000 196 4.2401 0.00000 197 4.3076 0.00000 198 4.3725 0.00000 199 4.4938 0.00000 200 4.5493 0.00000 201 4.6280 0.00000 202 4.7283 0.00000 203 4.9174 0.00000 204 4.9204 0.00000 205 4.9808 0.00000 206 5.0405 0.00000 207 5.1099 0.00000 208 5.2202 0.00000 209 5.3291 0.00000 210 5.3484 0.00000 211 5.3731 0.00000 212 5.4059 0.00000 213 5.4765 0.00000 214 5.5980 0.00000 215 5.6010 0.00000 216 5.6313 0.00000 217 5.7122 0.00000 218 5.7202 0.00000 219 5.7823 0.00000 220 5.8505 0.00000 221 5.8596 0.00000 222 5.9445 0.00000 223 5.9455 0.00000 224 5.9950 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2443 2.00000 3 -26.3913 2.00000 4 -26.3879 2.00000 5 -25.5776 2.00000 6 -25.5539 2.00000 7 -25.3674 2.00000 8 -25.3512 2.00000 9 -25.1409 2.00000 10 -25.0491 2.00000 11 -24.9197 2.00000 12 -24.9107 2.00000 13 -24.5113 2.00000 14 -24.5023 2.00000 15 -24.4172 2.00000 16 -24.4070 2.00000 17 -24.1489 2.00000 18 -24.1424 2.00000 19 -23.9991 2.00000 20 -23.9758 2.00000 21 -23.8656 2.00000 22 -23.7969 2.00000 23 -23.3607 2.00000 24 -23.3537 2.00000 25 -23.0990 2.00000 26 -23.0912 2.00000 27 -22.1796 2.00000 28 -22.1768 2.00000 29 -21.8453 2.00000 30 -21.8440 2.00000 31 -21.5363 2.00000 32 -21.4910 2.00000 33 -21.2215 2.00000 34 -21.1800 2.00000 35 -20.3277 2.00000 36 -20.3010 2.00000 37 -20.2766 2.00000 38 -20.2644 2.00000 39 -20.0759 2.00000 40 -20.0370 2.00000 41 -14.5829 2.00000 42 -14.4001 2.00000 43 -14.3032 2.00000 44 -14.2964 2.00000 45 -13.6079 2.00000 46 -13.5156 2.00000 47 -13.2652 2.00000 48 -13.2106 2.00000 49 -12.9594 2.00000 50 -12.9460 2.00000 51 -12.8491 2.00000 52 -12.7437 2.00000 53 -12.5093 2.00000 54 -12.3404 2.00000 55 -11.8101 2.00000 56 -11.7647 2.00000 57 -11.4673 2.00000 58 -11.4397 2.00000 59 -11.2382 2.00000 60 -11.2079 2.00000 61 -11.1457 2.00000 62 -11.1112 2.00000 63 -11.0099 2.00000 64 -10.9200 2.00000 65 -10.8089 2.00000 66 -10.7079 2.00000 67 -10.6381 2.00000 68 -10.5764 2.00000 69 -10.4444 2.00000 70 -10.3869 2.00000 71 -10.1266 2.00000 72 -10.0308 2.00000 73 -9.9816 2.00000 74 -9.9527 2.00000 75 -9.9310 2.00000 76 -9.8829 2.00000 77 -9.7814 2.00000 78 -9.7625 2.00000 79 -9.7183 2.00000 80 -9.6668 2.00000 81 -9.5225 2.00000 82 -9.4557 2.00000 83 -9.4277 2.00000 84 -9.3579 2.00000 85 -9.1227 2.00000 86 -8.8328 2.00000 87 -8.6048 2.00000 88 -8.4938 2.00000 89 -8.4708 2.00000 90 -8.3883 2.00000 91 -8.3359 2.00000 92 -8.2948 2.00000 93 -8.1901 2.00000 94 -8.1760 2.00000 95 -8.0848 2.00000 96 -8.0611 2.00000 97 -7.9465 2.00000 98 -7.9383 2.00000 99 -7.9134 2.00000 100 -7.8881 2.00000 101 -7.8201 2.00000 102 -7.8083 2.00000 103 -7.7564 2.00000 104 -7.7138 2.00000 105 -7.6925 2.00000 106 -7.5861 2.00000 107 -7.5825 2.00000 108 -7.5505 2.00000 109 -7.5099 2.00000 110 -7.5085 2.00000 111 -7.4456 2.00000 112 -7.4341 2.00000 113 -7.3921 2.00000 114 -7.3411 2.00000 115 -7.0103 2.00000 116 -6.9762 2.00000 117 -6.7783 2.00000 118 -6.7558 2.00000 119 -6.6851 2.00000 120 -6.6583 2.00000 121 -6.6436 2.00000 122 -6.6069 2.00000 123 -6.4076 2.00000 124 -6.3903 2.00000 125 -6.2234 2.00000 126 -6.1134 2.00000 127 -6.0796 2.00000 128 -6.0691 2.00000 129 -5.8791 2.00000 130 -5.8790 2.00000 131 -5.8617 2.00000 132 -5.8592 2.00000 133 -5.4597 2.00000 134 -5.4009 2.00000 135 -5.2224 2.00000 136 -5.1928 2.00000 137 -4.9948 2.00000 138 -4.9709 2.00000 139 -4.8571 2.00000 140 -4.7874 2.00000 141 -4.5106 2.00000 142 -4.4723 2.00000 143 -4.3387 2.00000 144 -4.2988 2.00000 145 -4.2347 2.00000 146 -4.2243 2.00000 147 -3.9216 2.00000 148 -3.9207 2.00000 149 -3.7674 2.00000 150 -3.7511 2.00000 151 -3.6921 2.00000 152 -3.6851 2.00000 153 -3.4529 2.00000 154 -3.4174 2.00000 155 -2.4470 2.00000 156 -2.4078 2.00000 157 -2.1799 2.00000 158 -2.1362 2.00000 159 -1.9062 1.96969 160 -1.8910 1.91708 161 -1.4776 0.00000 162 -0.7232 0.00000 163 -0.0485 0.00000 164 0.2341 0.00000 165 0.4144 0.00000 166 0.8882 0.00000 167 1.1077 0.00000 168 1.4955 0.00000 169 1.5811 0.00000 170 1.8579 0.00000 171 2.1407 0.00000 172 2.3234 0.00000 173 2.4099 0.00000 174 2.5351 0.00000 175 2.6631 0.00000 176 2.7288 0.00000 177 2.8472 0.00000 178 2.8892 0.00000 179 3.1002 0.00000 180 3.1551 0.00000 181 3.2389 0.00000 182 3.2865 0.00000 183 3.3467 0.00000 184 3.3592 0.00000 185 3.3960 0.00000 186 3.4159 0.00000 187 3.5485 0.00000 188 3.6574 0.00000 189 3.7887 0.00000 190 3.8311 0.00000 191 3.8422 0.00000 192 3.9282 0.00000 193 4.0449 0.00000 194 4.1127 0.00000 195 4.1553 0.00000 196 4.3490 0.00000 197 4.4756 0.00000 198 4.4854 0.00000 199 4.5348 0.00000 200 4.5945 0.00000 201 4.6517 0.00000 202 4.7367 0.00000 203 4.7845 0.00000 204 4.8400 0.00000 205 4.8536 0.00000 206 5.0081 0.00000 207 5.0372 0.00000 208 5.1728 0.00000 209 5.1763 0.00000 210 5.2670 0.00000 211 5.3760 0.00000 212 5.4154 0.00000 213 5.4657 0.00000 214 5.4924 0.00000 215 5.5614 0.00000 216 5.5990 0.00000 217 5.6717 0.00000 218 5.7793 0.00000 219 5.8044 0.00000 220 5.8120 0.00000 221 5.9052 0.00000 222 5.9082 0.00000 223 5.9799 0.00000 224 6.0926 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2508 2.00000 2 -28.2508 2.00000 3 -26.3897 2.00000 4 -26.3897 2.00000 5 -25.5619 2.00000 6 -25.5619 2.00000 7 -25.3802 2.00000 8 -25.3802 2.00000 9 -25.0558 2.00000 10 -25.0558 2.00000 11 -24.9230 2.00000 12 -24.9230 2.00000 13 -24.4559 2.00000 14 -24.4559 2.00000 15 -24.4134 2.00000 16 -24.4124 2.00000 17 -24.1118 2.00000 18 -24.1118 2.00000 19 -24.0833 2.00000 20 -24.0833 2.00000 21 -23.8432 2.00000 22 -23.8432 2.00000 23 -23.3536 2.00000 24 -23.3536 2.00000 25 -23.0978 2.00000 26 -23.0978 2.00000 27 -22.1809 2.00000 28 -22.1808 2.00000 29 -21.8201 2.00000 30 -21.8200 2.00000 31 -21.5334 2.00000 32 -21.5332 2.00000 33 -21.2077 2.00000 34 -21.2076 2.00000 35 -20.3178 2.00000 36 -20.3165 2.00000 37 -20.2558 2.00000 38 -20.2547 2.00000 39 -20.0639 2.00000 40 -20.0635 2.00000 41 -14.4448 2.00000 42 -14.4448 2.00000 43 -14.3005 2.00000 44 -14.3005 2.00000 45 -13.3698 2.00000 46 -13.3698 2.00000 47 -13.2946 2.00000 48 -13.2946 2.00000 49 -12.9935 2.00000 50 -12.9935 2.00000 51 -12.7231 2.00000 52 -12.7231 2.00000 53 -12.5783 2.00000 54 -12.5783 2.00000 55 -11.6558 2.00000 56 -11.6558 2.00000 57 -11.5099 2.00000 58 -11.5099 2.00000 59 -11.3199 2.00000 60 -11.3199 2.00000 61 -11.2157 2.00000 62 -11.2157 2.00000 63 -11.0246 2.00000 64 -11.0245 2.00000 65 -10.7622 2.00000 66 -10.7617 2.00000 67 -10.5969 2.00000 68 -10.5969 2.00000 69 -10.5180 2.00000 70 -10.5180 2.00000 71 -10.0761 2.00000 72 -10.0761 2.00000 73 -9.9814 2.00000 74 -9.9812 2.00000 75 -9.8667 2.00000 76 -9.8667 2.00000 77 -9.6702 2.00000 78 -9.6701 2.00000 79 -9.6314 2.00000 80 -9.6313 2.00000 81 -9.5621 2.00000 82 -9.5621 2.00000 83 -9.4659 2.00000 84 -9.4658 2.00000 85 -8.9715 2.00000 86 -8.9713 2.00000 87 -8.5158 2.00000 88 -8.5158 2.00000 89 -8.3986 2.00000 90 -8.3986 2.00000 91 -8.2852 2.00000 92 -8.2851 2.00000 93 -8.2325 2.00000 94 -8.2325 2.00000 95 -8.0801 2.00000 96 -8.0799 2.00000 97 -7.9642 2.00000 98 -7.9642 2.00000 99 -7.8436 2.00000 100 -7.8436 2.00000 101 -7.7775 2.00000 102 -7.7775 2.00000 103 -7.6416 2.00000 104 -7.6416 2.00000 105 -7.5993 2.00000 106 -7.5993 2.00000 107 -7.5543 2.00000 108 -7.5539 2.00000 109 -7.5257 2.00000 110 -7.5257 2.00000 111 -7.4983 2.00000 112 -7.4983 2.00000 113 -7.3447 2.00000 114 -7.3447 2.00000 115 -7.0709 2.00000 116 -7.0707 2.00000 117 -6.8266 2.00000 118 -6.8265 2.00000 119 -6.6437 2.00000 120 -6.6437 2.00000 121 -6.6222 2.00000 122 -6.6218 2.00000 123 -6.4385 2.00000 124 -6.4382 2.00000 125 -6.1255 2.00000 126 -6.1254 2.00000 127 -6.0134 2.00000 128 -6.0134 2.00000 129 -5.8872 2.00000 130 -5.8872 2.00000 131 -5.8031 2.00000 132 -5.8031 2.00000 133 -5.3697 2.00000 134 -5.3697 2.00000 135 -5.2327 2.00000 136 -5.2327 2.00000 137 -4.9783 2.00000 138 -4.9783 2.00000 139 -4.7804 2.00000 140 -4.7803 2.00000 141 -4.4865 2.00000 142 -4.4865 2.00000 143 -4.3451 2.00000 144 -4.3450 2.00000 145 -4.2308 2.00000 146 -4.2306 2.00000 147 -3.9180 2.00000 148 -3.9172 2.00000 149 -3.7471 2.00000 150 -3.7462 2.00000 151 -3.7065 2.00000 152 -3.7057 2.00000 153 -3.4397 2.00000 154 -3.4396 2.00000 155 -2.4302 2.00000 156 -2.4294 2.00000 157 -2.1618 2.00000 158 -2.1607 2.00000 159 -1.8964 1.94081 160 -1.8950 1.93526 161 -1.4212 0.00000 162 -1.4212 0.00000 163 0.3051 0.00000 164 0.3051 0.00000 165 1.0669 0.00000 166 1.0669 0.00000 167 1.1281 0.00000 168 1.1281 0.00000 169 1.6365 0.00000 170 1.6365 0.00000 171 1.9603 0.00000 172 1.9603 0.00000 173 2.4297 0.00000 174 2.4297 0.00000 175 2.7690 0.00000 176 2.7691 0.00000 177 2.9330 0.00000 178 2.9330 0.00000 179 3.1430 0.00000 180 3.1431 0.00000 181 3.1894 0.00000 182 3.1894 0.00000 183 3.2941 0.00000 184 3.2941 0.00000 185 3.4027 0.00000 186 3.4028 0.00000 187 3.6122 0.00000 188 3.6123 0.00000 189 3.7196 0.00000 190 3.7198 0.00000 191 3.9619 0.00000 192 3.9619 0.00000 193 4.2339 0.00000 194 4.2342 0.00000 195 4.2840 0.00000 196 4.2841 0.00000 197 4.3983 0.00000 198 4.3984 0.00000 199 4.4436 0.00000 200 4.4436 0.00000 201 4.7132 0.00000 202 4.7137 0.00000 203 4.7846 0.00000 204 4.7848 0.00000 205 4.9389 0.00000 206 4.9390 0.00000 207 5.0165 0.00000 208 5.0166 0.00000 209 5.1053 0.00000 210 5.1055 0.00000 211 5.3030 0.00000 212 5.3032 0.00000 213 5.4323 0.00000 214 5.4325 0.00000 215 5.6330 0.00000 216 5.6333 0.00000 217 5.6934 0.00000 218 5.6934 0.00000 219 5.7099 0.00000 220 5.7099 0.00000 221 5.8498 0.00000 222 5.8498 0.00000 223 5.9209 0.00000 224 5.9210 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2496 2.00000 2 -28.2475 2.00000 3 -26.3898 2.00000 4 -26.3893 2.00000 5 -25.5723 2.00000 6 -25.5460 2.00000 7 -25.3859 2.00000 8 -25.3851 2.00000 9 -25.0540 2.00000 10 -25.0475 2.00000 11 -24.9578 2.00000 12 -24.9143 2.00000 13 -24.5157 2.00000 14 -24.5117 2.00000 15 -24.4128 2.00000 16 -24.4114 2.00000 17 -24.1497 2.00000 18 -24.1415 2.00000 19 -24.0088 2.00000 20 -23.9568 2.00000 21 -23.8641 2.00000 22 -23.8016 2.00000 23 -23.3570 2.00000 24 -23.3570 2.00000 25 -23.1024 2.00000 26 -23.0883 2.00000 27 -22.1787 2.00000 28 -22.1779 2.00000 29 -21.8520 2.00000 30 -21.8413 2.00000 31 -21.5273 2.00000 32 -21.4880 2.00000 33 -21.2324 2.00000 34 -21.1769 2.00000 35 -20.3302 2.00000 36 -20.3015 2.00000 37 -20.2703 2.00000 38 -20.2682 2.00000 39 -20.0772 2.00000 40 -20.0352 2.00000 41 -14.5411 2.00000 42 -14.4766 2.00000 43 -14.3057 2.00000 44 -14.2950 2.00000 45 -13.5320 2.00000 46 -13.3757 2.00000 47 -13.2866 2.00000 48 -13.2659 2.00000 49 -13.0394 2.00000 50 -13.0061 2.00000 51 -12.8271 2.00000 52 -12.7676 2.00000 53 -12.5348 2.00000 54 -12.3851 2.00000 55 -11.6769 2.00000 56 -11.6110 2.00000 57 -11.5084 2.00000 58 -11.5050 2.00000 59 -11.3108 2.00000 60 -11.2013 2.00000 61 -11.1465 2.00000 62 -11.1069 2.00000 63 -10.9643 2.00000 64 -10.9502 2.00000 65 -10.8047 2.00000 66 -10.7210 2.00000 67 -10.6807 2.00000 68 -10.5738 2.00000 69 -10.4655 2.00000 70 -10.4254 2.00000 71 -10.0482 2.00000 72 -10.0226 2.00000 73 -9.9705 2.00000 74 -9.9421 2.00000 75 -9.9158 2.00000 76 -9.8941 2.00000 77 -9.7899 2.00000 78 -9.7065 2.00000 79 -9.7022 2.00000 80 -9.5943 2.00000 81 -9.5797 2.00000 82 -9.4949 2.00000 83 -9.4426 2.00000 84 -9.3841 2.00000 85 -9.0380 2.00000 86 -9.0357 2.00000 87 -8.6024 2.00000 88 -8.4957 2.00000 89 -8.4227 2.00000 90 -8.3992 2.00000 91 -8.3829 2.00000 92 -8.2905 2.00000 93 -8.1631 2.00000 94 -8.1380 2.00000 95 -8.1257 2.00000 96 -8.0381 2.00000 97 -7.9880 2.00000 98 -7.9545 2.00000 99 -7.9079 2.00000 100 -7.8815 2.00000 101 -7.7920 2.00000 102 -7.7501 2.00000 103 -7.6873 2.00000 104 -7.6749 2.00000 105 -7.6220 2.00000 106 -7.6070 2.00000 107 -7.5570 2.00000 108 -7.5565 2.00000 109 -7.5209 2.00000 110 -7.4963 2.00000 111 -7.4606 2.00000 112 -7.4368 2.00000 113 -7.3994 2.00000 114 -7.3407 2.00000 115 -7.1191 2.00000 116 -7.0540 2.00000 117 -6.8617 2.00000 118 -6.7687 2.00000 119 -6.6494 2.00000 120 -6.6451 2.00000 121 -6.6156 2.00000 122 -6.5683 2.00000 123 -6.4597 2.00000 124 -6.2826 2.00000 125 -6.1979 2.00000 126 -6.1570 2.00000 127 -6.1169 2.00000 128 -6.0719 2.00000 129 -5.8984 2.00000 130 -5.8822 2.00000 131 -5.8569 2.00000 132 -5.8437 2.00000 133 -5.4858 2.00000 134 -5.3586 2.00000 135 -5.2001 2.00000 136 -5.1916 2.00000 137 -4.9818 2.00000 138 -4.9681 2.00000 139 -4.8497 2.00000 140 -4.8197 2.00000 141 -4.5178 2.00000 142 -4.4571 2.00000 143 -4.3596 2.00000 144 -4.3036 2.00000 145 -4.2327 2.00000 146 -4.2075 2.00000 147 -3.9287 2.00000 148 -3.9101 2.00000 149 -3.7875 2.00000 150 -3.7360 2.00000 151 -3.7167 2.00000 152 -3.6817 2.00000 153 -3.4389 2.00000 154 -3.4184 2.00000 155 -2.4659 2.00000 156 -2.3997 2.00000 157 -2.1799 2.00000 158 -2.1283 2.00000 159 -1.8978 1.94587 160 -1.8963 1.94058 161 -1.1731 0.00000 162 -1.1124 0.00000 163 -0.1512 0.00000 164 0.0202 0.00000 165 0.7642 0.00000 166 0.9754 0.00000 167 1.3113 0.00000 168 1.5786 0.00000 169 1.7741 0.00000 170 1.8686 0.00000 171 2.0045 0.00000 172 2.0571 0.00000 173 2.5205 0.00000 174 2.5234 0.00000 175 2.5963 0.00000 176 2.7468 0.00000 177 2.8049 0.00000 178 2.8636 0.00000 179 3.0228 0.00000 180 3.0591 0.00000 181 3.2235 0.00000 182 3.2647 0.00000 183 3.3028 0.00000 184 3.3726 0.00000 185 3.4048 0.00000 186 3.4260 0.00000 187 3.5698 0.00000 188 3.6240 0.00000 189 3.6786 0.00000 190 3.7437 0.00000 191 3.8600 0.00000 192 3.8835 0.00000 193 4.0566 0.00000 194 4.2010 0.00000 195 4.2951 0.00000 196 4.3186 0.00000 197 4.4108 0.00000 198 4.4858 0.00000 199 4.5388 0.00000 200 4.5514 0.00000 201 4.7040 0.00000 202 4.7979 0.00000 203 4.8212 0.00000 204 4.9127 0.00000 205 4.9729 0.00000 206 5.0174 0.00000 207 5.0499 0.00000 208 5.1120 0.00000 209 5.2378 0.00000 210 5.2664 0.00000 211 5.3481 0.00000 212 5.3711 0.00000 213 5.4931 0.00000 214 5.4941 0.00000 215 5.5431 0.00000 216 5.6027 0.00000 217 5.6516 0.00000 218 5.6715 0.00000 219 5.7500 0.00000 220 5.7976 0.00000 221 5.8134 0.00000 222 5.8851 0.00000 223 5.9384 0.00000 224 5.9610 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.915 0.000 -0.000 10.349 0.000 -0.001 0.002 0.011 0.000 6.916 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.004 10.349 0.000 -0.001 14.568 0.000 -0.002 0.006 0.023 0.000 10.351 0.002 0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.004 -0.041 0.025 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.011 -0.041 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.000 0.019 -0.009 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.000 0.010 0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.011 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289322 Edisp (eV): -5.22106 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78779.60568 78970.14318-85479.96925 -318.63476 561.78845 105.59889 Hartree 83597.94081 83853.70339-77897.75240 -125.06839 264.50511 86.15152 E(xc) -1469.95716 -1470.20256 -1472.72367 -1.06255 1.59135 0.17564 Local ************************159037.53959 394.79513 -752.98070 -194.08644 n-local -844.06188 -838.04135 -852.73382 -2.05147 1.98114 0.63926 augment 206.67746 210.80600 218.39912 3.10917 -4.83537 0.27019 Kinetic 6061.98347 6107.61688 6236.73927 48.59175 -71.17196 1.64967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67997 -6.73735 -5.83474 0.02978 0.16203 -0.06487 ------------------------------------------------------------------------------------- Total 2.48396 -3.44863 -3.59726 -0.29134 1.04005 0.33385 in kB 2.14416 -2.97686 -3.10516 -0.25148 0.89777 0.28818 external pressure = -1.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.383E+01 -.707E+00 0.148E+03 -.298E+01 0.901E+00 -.149E+03 -.899E+00 -.189E+00 0.139E+01 0.699E-03 -.286E-02 -.364E-02 0.383E+01 -.713E+00 0.148E+03 -.298E+01 0.901E+00 -.149E+03 -.899E+00 -.189E+00 0.139E+01 -.281E-03 0.244E-02 -.320E-02 0.331E+01 -.262E+01 -.279E+03 -.354E+01 0.208E+01 0.278E+03 0.215E+00 0.563E+00 0.127E+01 0.203E-03 -.210E-03 -.336E-02 0.331E+01 -.262E+01 -.279E+03 -.354E+01 0.208E+01 0.278E+03 0.215E+00 0.563E+00 0.127E+01 0.196E-03 -.100E-03 -.331E-02 -.551E+01 -.117E+02 -.289E+03 0.439E+01 0.132E+02 0.284E+03 0.109E+01 -.146E+01 0.543E+01 -.164E-04 -.961E-03 -.853E-02 0.524E+01 0.754E+01 0.992E+03 -.667E+01 -.991E+01 -.999E+03 0.148E+01 0.232E+01 0.628E+01 -.215E-02 -.830E-03 0.951E-02 -.551E+01 -.117E+02 -.289E+03 0.439E+01 0.132E+02 0.284E+03 0.109E+01 -.146E+01 0.543E+01 0.151E-03 -.721E-04 -.750E-02 0.523E+01 0.755E+01 0.993E+03 -.667E+01 -.991E+01 -.999E+03 0.148E+01 0.232E+01 0.628E+01 0.411E-03 0.493E-04 -.241E-01 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.354E+02 0.212E+02 0.844E+01 0.296E-02 -.608E-03 -.840E-02 0.209E+03 -.162E+03 0.110E+04 -.241E+03 0.192E+03 -.112E+04 0.317E+02 -.292E+02 0.149E+02 0.977E-02 -.224E-01 -.374E-02 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.354E+02 0.212E+02 0.844E+01 0.304E-02 -.815E-03 -.978E-02 0.209E+03 -.162E+03 0.110E+04 -.241E+03 0.192E+03 -.112E+04 0.317E+02 -.292E+02 0.149E+02 -.113E-01 0.931E-02 -.146E-02 -.333E+02 -.100E+03 -.825E+03 0.368E+02 0.113E+03 0.857E+03 -.350E+01 -.130E+02 -.316E+02 0.203E-02 0.174E-02 -.708E-02 -.224E+01 0.221E+03 0.127E+04 0.261E+01 -.260E+03 -.131E+04 -.382E+00 0.392E+02 0.368E+02 -.210E-02 -.178E-01 -.157E-02 -.333E+02 -.100E+03 -.825E+03 0.368E+02 0.113E+03 0.857E+03 -.350E+01 -.130E+02 -.316E+02 0.208E-02 0.227E-02 -.684E-02 -.224E+01 0.221E+03 0.127E+04 0.261E+01 -.260E+03 -.131E+04 -.382E+00 0.392E+02 0.368E+02 -.152E-02 0.179E-01 0.119E-01 0.593E+01 -.185E+03 0.831E+02 -.735E+01 0.221E+03 -.118E+03 0.142E+01 -.362E+02 0.349E+02 -.299E-03 0.381E-02 -.103E-01 0.565E+02 0.110E+03 0.500E+03 -.620E+02 -.124E+03 -.470E+03 0.546E+01 0.139E+02 -.297E+02 -.339E-02 -.805E-02 0.845E-02 0.593E+01 -.185E+03 0.831E+02 -.735E+01 0.221E+03 -.118E+03 0.142E+01 -.362E+02 0.349E+02 0.135E-03 0.650E-02 -.991E-02 0.565E+02 0.110E+03 0.500E+03 -.620E+02 -.124E+03 -.470E+03 0.546E+01 0.139E+02 -.297E+02 0.278E-02 0.123E-01 -.283E-01 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.272E+02 0.477E+01 -.353E-03 -.869E-04 -.834E-02 -.245E+03 -.946E+02 0.103E+04 0.280E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.699E+01 0.795E-02 0.915E-02 -.146E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.272E+02 0.477E+01 -.133E-03 -.328E-05 -.682E-02 -.245E+03 -.946E+02 0.103E+04 0.280E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.699E+01 -.157E-01 -.113E-01 -.943E-02 -.205E+02 -.219E+02 0.228E+03 0.124E+02 0.232E+02 -.267E+03 0.806E+01 -.139E+01 0.390E+02 -.304E-02 -.480E-02 -.584E-02 0.243E+02 0.377E+02 0.582E+03 -.178E+02 -.485E+02 -.555E+03 -.652E+01 0.109E+02 -.266E+02 0.864E-02 -.162E-01 -.161E-01 -.205E+02 -.219E+02 0.228E+03 0.124E+02 0.232E+02 -.267E+03 0.806E+01 -.139E+01 0.390E+02 -.170E-02 0.697E-03 -.882E-02 0.243E+02 0.376E+02 0.582E+03 -.178E+02 -.485E+02 -.555E+03 -.652E+01 0.109E+02 -.266E+02 -.404E-02 0.920E-02 -.114E-01 -.344E+02 0.297E+02 0.627E+02 0.719E+02 -.421E+02 -.453E+02 -.374E+02 0.124E+02 -.175E+02 -.525E-02 0.582E-02 -.145E-01 0.514E+02 -.581E+02 0.779E+03 -.773E+02 0.690E+02 -.772E+03 0.259E+02 -.110E+02 -.760E+01 0.458E-02 0.149E-01 -.507E-02 -.344E+02 0.297E+02 0.627E+02 0.719E+02 -.421E+02 -.453E+02 -.374E+02 0.124E+02 -.175E+02 -.388E-02 0.410E-03 -.129E-01 0.514E+02 -.580E+02 0.779E+03 -.773E+02 0.690E+02 -.772E+03 0.259E+02 -.110E+02 -.760E+01 -.611E-02 -.208E-01 -.331E-02 0.482E+02 -.245E+02 0.189E+03 -.688E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.280E+02 -.353E-02 -.480E-02 -.162E-01 -.517E+02 -.687E+01 0.504E+03 0.366E+02 -.849E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 0.456E-02 -.389E-02 -.185E-02 0.482E+02 -.245E+02 0.189E+03 -.688E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.280E+02 -.362E-02 -.293E-03 -.271E-02 -.517E+02 -.687E+01 0.504E+03 0.366E+02 -.849E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 -.473E-02 -.140E-02 -.173E-01 0.850E+01 -.236E+01 -.748E+03 -.251E+02 0.363E+01 0.775E+03 0.166E+02 -.123E+01 -.269E+02 0.212E-02 -.232E-02 -.108E-01 0.833E+01 0.388E+01 -.108E+04 -.251E+02 0.164E+02 0.110E+04 0.168E+02 -.203E+02 -.269E+02 0.220E-02 0.534E-02 -.108E-01 0.850E+01 -.236E+01 -.748E+03 -.251E+02 0.363E+01 0.775E+03 0.166E+02 -.123E+01 -.269E+02 0.215E-02 -.191E-02 -.110E-01 0.833E+01 0.388E+01 -.108E+04 -.251E+02 0.164E+02 0.110E+04 0.168E+02 -.203E+02 -.269E+02 0.221E-02 0.545E-02 -.106E-01 0.550E+01 0.298E+01 -.811E+03 0.867E+01 -.109E+01 0.839E+03 -.142E+02 -.187E+01 -.280E+02 -.625E-03 -.880E-03 -.119E-01 -.289E+02 0.161E+02 -.105E+04 0.657E+02 -.844E+01 0.106E+04 -.368E+02 -.766E+01 -.687E+01 0.402E-02 -.260E-02 -.112E-01 0.550E+01 0.298E+01 -.811E+03 0.867E+01 -.109E+01 0.839E+03 -.142E+02 -.187E+01 -.280E+02 -.586E-03 -.127E-02 -.116E-01 -.289E+02 0.161E+02 -.105E+04 0.657E+02 -.844E+01 0.106E+04 -.368E+02 -.766E+01 -.687E+01 0.404E-02 -.266E-02 -.114E-01 -.114E+02 -.414E+02 -.109E+04 0.245E+02 0.493E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 0.410E-02 -.455E-02 -.681E-02 0.759E+01 -.339E+01 -.432E+03 -.703E+01 0.123E+02 0.460E+03 -.524E+00 -.895E+01 -.273E+02 0.295E-02 0.172E-02 -.866E-02 -.114E+02 -.414E+02 -.109E+04 0.245E+02 0.493E+02 0.105E+04 -.130E+02 -.787E+01 0.381E+02 0.410E-02 -.465E-02 -.680E-02 0.759E+01 -.339E+01 -.432E+03 -.703E+01 0.123E+02 0.460E+03 -.524E+00 -.895E+01 -.273E+02 0.304E-02 0.108E-02 -.957E-02 0.145E+02 -.433E+02 -.293E+02 -.170E+02 0.487E+02 0.351E+02 0.251E+01 -.541E+01 -.573E+01 0.126E-04 -.276E-03 -.104E-02 0.254E+01 0.166E+02 0.173E+03 -.670E+00 -.197E+02 -.178E+03 -.189E+01 0.303E+01 0.489E+01 0.304E-02 -.367E-02 -.354E-02 0.145E+02 -.433E+02 -.293E+02 -.170E+02 0.487E+02 0.351E+02 0.251E+01 -.541E+01 -.573E+01 0.952E-04 0.883E-04 -.155E-02 0.254E+01 0.166E+02 0.173E+03 -.670E+00 -.197E+02 -.178E+03 -.189E+01 0.303E+01 0.489E+01 -.188E-02 0.276E-02 -.558E-04 -.458E+02 0.326E+02 -.311E+01 0.514E+02 -.375E+02 0.652E+01 -.561E+01 0.491E+01 -.340E+01 -.126E-03 -.433E-03 -.123E-02 0.368E+02 -.220E+02 0.128E+03 -.416E+02 0.269E+02 -.130E+03 0.481E+01 -.496E+01 0.186E+01 0.580E-03 -.224E-02 -.596E-03 -.458E+02 0.326E+02 -.311E+01 0.514E+02 -.375E+02 0.652E+01 -.561E+01 0.491E+01 -.340E+01 0.993E-04 0.428E-03 -.145E-02 0.368E+02 -.220E+02 0.128E+03 -.416E+02 0.269E+02 -.130E+03 0.481E+01 -.496E+01 0.186E+01 -.936E-03 0.299E-02 -.321E-02 0.531E+02 0.459E+02 0.575E+02 -.589E+02 -.507E+02 -.609E+02 0.576E+01 0.489E+01 0.340E+01 -.342E-03 0.768E-03 -.168E-02 -.378E+02 -.219E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.639E+01 -.355E+01 -.670E+00 0.179E-02 0.277E-02 -.284E-02 0.531E+02 0.459E+02 0.575E+02 -.589E+02 -.507E+02 -.609E+02 0.576E+01 0.489E+01 0.340E+01 -.101E-03 -.416E-03 -.161E-02 -.378E+02 -.219E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.639E+01 -.355E+01 -.670E+00 -.131E-02 -.231E-02 -.128E-03 0.332E+02 -.629E+02 0.110E+02 -.364E+02 0.704E+02 -.107E+02 0.322E+01 -.756E+01 -.313E+00 -.224E-03 0.349E-03 -.199E-02 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.898E+00 0.591E+01 0.453E+01 0.119E-02 0.389E-02 -.921E-03 0.332E+02 -.629E+02 0.110E+02 -.364E+02 0.704E+02 -.107E+02 0.322E+01 -.756E+01 -.313E+00 -.312E-04 -.296E-03 -.121E-02 -.121E+02 0.268E+02 0.192E+03 0.130E+02 -.327E+02 -.197E+03 -.898E+00 0.591E+01 0.453E+01 -.161E-02 -.541E-02 -.136E-02 -.672E+02 -.752E+01 0.638E+02 0.748E+02 0.739E+01 -.658E+02 -.758E+01 0.103E+00 0.207E+01 -.666E-03 -.547E-03 -.295E-02 -.242E+01 -.310E+01 0.159E+03 -.465E+00 0.364E+01 -.163E+03 0.289E+01 -.532E+00 0.460E+01 0.155E-02 -.210E-03 0.469E-03 -.672E+02 -.752E+01 0.638E+02 0.748E+02 0.739E+01 -.658E+02 -.758E+01 0.103E+00 0.207E+01 -.115E-03 0.383E-03 -.416E-03 -.241E+01 -.311E+01 0.159E+03 -.465E+00 0.364E+01 -.163E+03 0.289E+01 -.532E+00 0.460E+01 -.303E-02 0.203E-03 -.501E-02 0.303E+02 0.345E+02 0.828E+02 -.328E+02 -.391E+02 -.868E+02 0.242E+01 0.452E+01 0.402E+01 0.125E-03 0.106E-03 -.365E-02 -.607E+02 -.386E+02 0.107E+03 0.675E+02 0.428E+02 -.108E+03 -.677E+01 -.422E+01 0.119E+01 0.463E-03 0.337E-03 -.784E-03 0.303E+02 0.345E+02 0.828E+02 -.328E+02 -.391E+02 -.868E+02 0.242E+01 0.452E+01 0.402E+01 -.227E-03 0.537E-08 0.836E-04 -.607E+02 -.386E+02 0.107E+03 0.675E+02 0.428E+02 -.108E+03 -.677E+01 -.422E+01 0.119E+01 0.880E-04 -.456E-03 -.251E-02 0.484E+01 -.172E+02 -.463E+02 -.613E+01 0.211E+02 0.411E+02 0.129E+01 -.397E+01 0.521E+01 0.156E-03 -.235E-03 -.154E-02 0.153E+02 0.680E+02 -.158E+03 -.161E+02 -.756E+02 0.156E+03 0.804E+00 0.759E+01 0.165E+01 -.140E-03 0.968E-04 -.171E-02 0.484E+01 -.172E+02 -.463E+02 -.613E+01 0.211E+02 0.411E+02 0.129E+01 -.397E+01 0.521E+01 0.163E-03 -.156E-03 -.164E-02 0.153E+02 0.680E+02 -.158E+03 -.161E+02 -.756E+02 0.156E+03 0.804E+00 0.759E+01 0.165E+01 -.137E-03 0.924E-04 -.167E-02 -.481E+02 0.145E+02 -.969E+02 0.541E+02 -.184E+02 0.952E+02 -.599E+01 0.386E+01 0.169E+01 -.191E-03 0.433E-04 -.157E-02 -.497E+02 -.143E+02 -.138E+03 0.556E+02 0.163E+02 0.135E+03 -.583E+01 -.200E+01 0.383E+01 -.271E-03 0.287E-03 -.165E-02 -.481E+02 0.145E+02 -.969E+02 0.541E+02 -.184E+02 0.952E+02 -.599E+01 0.386E+01 0.169E+01 -.181E-03 0.136E-03 -.159E-02 -.497E+02 -.143E+02 -.138E+03 0.556E+02 0.163E+02 0.135E+03 -.583E+01 -.200E+01 0.383E+01 -.267E-03 0.316E-03 -.161E-02 0.418E+02 0.193E+02 -.111E+03 -.473E+02 -.233E+02 0.109E+03 0.552E+01 0.395E+01 0.160E+01 -.972E-04 -.372E-04 -.171E-02 0.711E+02 -.283E+02 -.213E+03 -.783E+02 0.313E+02 0.216E+03 0.718E+01 -.298E+01 -.311E+01 -.131E-03 -.322E-04 -.112E-02 0.418E+02 0.193E+02 -.111E+03 -.473E+02 -.233E+02 0.109E+03 0.552E+01 0.395E+01 0.160E+01 -.936E-04 -.120E-03 -.169E-02 0.711E+02 -.283E+02 -.213E+03 -.783E+02 0.313E+02 0.216E+03 0.718E+01 -.298E+01 -.311E+01 -.130E-03 -.437E-04 -.114E-02 -.348E+01 -.190E+02 -.529E+02 0.457E+01 0.231E+02 0.475E+02 -.110E+01 -.415E+01 0.541E+01 0.465E-05 0.204E-04 -.169E-02 0.709E+01 0.484E+02 -.131E+03 -.885E+01 -.543E+02 0.128E+03 0.175E+01 0.590E+01 0.383E+01 0.243E-03 -.654E-04 -.175E-02 -.348E+01 -.190E+02 -.529E+02 0.457E+01 0.231E+02 0.475E+02 -.110E+01 -.415E+01 0.541E+01 0.171E-04 -.573E-04 -.159E-02 0.709E+01 0.484E+02 -.131E+03 -.885E+01 -.543E+02 0.128E+03 0.175E+01 0.590E+01 0.383E+01 0.247E-03 -.576E-04 -.179E-02 0.625E+02 -.435E+02 -.223E+03 -.687E+02 0.477E+02 0.227E+03 0.617E+01 -.418E+01 -.385E+01 -.311E-03 -.318E-04 -.632E-04 0.386E+02 0.406E+01 -.459E+01 -.452E+02 -.489E+01 0.593E-02 0.655E+01 0.821E+00 0.455E+01 0.656E-04 -.707E-05 -.128E-02 0.625E+02 -.435E+02 -.223E+03 -.687E+02 0.477E+02 0.227E+03 0.617E+01 -.418E+01 -.385E+01 -.309E-03 -.399E-04 -.589E-04 0.386E+02 0.406E+01 -.459E+01 -.452E+02 -.489E+01 0.593E-02 0.655E+01 0.821E+00 0.455E+01 0.101E-03 -.146E-03 -.149E-02 -.390E+02 0.470E+02 -.239E+03 0.429E+02 -.523E+02 0.244E+03 -.389E+01 0.523E+01 -.531E+01 0.314E-03 -.196E-03 -.221E-03 -.323E+02 0.183E+02 -.111E+02 0.386E+02 -.207E+02 0.720E+01 -.628E+01 0.231E+01 0.384E+01 -.111E-03 0.114E-03 -.141E-02 -.390E+02 0.470E+02 -.239E+03 0.429E+02 -.523E+02 0.244E+03 -.389E+01 0.523E+01 -.531E+01 0.314E-03 -.188E-03 -.219E-03 -.323E+02 0.183E+02 -.111E+02 0.386E+02 -.207E+02 0.720E+01 -.628E+01 0.231E+01 0.384E+01 -.112E-03 0.223E-03 -.116E-02 ----------------------------------------------------------------------------------------------- 0.155E+02 0.432E+02 0.957E+02 0.540E-12 -.995E-12 -.494E-11 -.155E+02 -.432E+02 -.952E+02 0.428E-02 -.303E-01 -.445E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13523 -0.11096 15.12310 -0.024292 0.005776 0.025648 3.47000 4.83934 15.12310 -0.024292 0.005776 0.025648 6.90039 9.10836 21.19431 -0.016299 -0.000565 -0.017974 3.29515 4.15806 21.19431 -0.016299 -0.000565 -0.017974 3.15373 8.13880 18.86517 -0.025737 0.079757 0.016779 3.85171 1.63813 12.59730 0.046506 -0.041695 -0.020020 6.75897 3.18850 18.86517 -0.025737 0.079757 0.016779 0.24648 6.58842 12.59730 0.046506 -0.041695 -0.020020 0.79472 2.37866 18.70496 0.001657 0.009499 0.017064 6.40153 7.60122 12.38873 -0.052309 0.001103 -0.003206 4.39995 7.32896 18.70496 0.001657 0.009499 0.017064 2.79630 2.65093 12.38873 -0.052309 0.001103 -0.003206 3.22051 8.79852 20.27159 0.003332 -0.036292 -0.005928 3.85977 0.56677 11.63213 -0.015540 0.000821 0.033738 6.82575 3.84822 20.27159 0.003332 -0.036292 -0.005928 0.25454 5.51706 11.63213 -0.015540 0.000821 0.033738 3.04975 9.17969 17.86783 -0.003134 -0.030317 0.040926 3.62609 1.01980 14.02786 -0.019009 0.007009 -0.026886 6.65499 4.22939 17.86783 -0.003134 -0.030317 0.040926 0.02086 5.97010 14.02786 -0.019009 0.007009 -0.026886 1.98941 7.21230 18.88777 0.023832 -0.019159 0.010413 5.18973 2.34135 12.69013 0.024908 -0.003366 0.030619 5.59465 2.26201 18.88777 0.023832 -0.019159 0.010413 1.58450 7.29164 12.69013 0.024908 -0.003366 0.030619 1.28141 0.77264 16.39943 -0.004008 -0.024253 -0.000684 5.37588 8.89325 14.32178 0.015734 0.038937 0.013328 4.88665 5.72293 16.39943 -0.004008 -0.024253 -0.000684 1.77064 3.94295 14.32178 0.015734 0.038937 0.013328 2.06309 4.98897 16.82909 -0.004632 0.042536 -0.008056 4.85079 4.75947 13.72054 0.042747 0.016773 -0.009627 5.66833 0.03867 16.82909 -0.004632 0.042536 -0.008056 1.24555 9.70976 13.72054 0.042747 0.016773 -0.009627 0.54335 7.81263 15.83408 0.012243 0.008292 0.009079 6.61975 1.92639 14.73089 0.010106 0.021975 -0.021129 4.14858 2.86234 15.83408 0.012243 0.008292 0.009079 3.01451 6.87669 14.73089 0.010106 0.021975 -0.021129 1.17339 0.61089 20.57188 -0.050987 0.022937 0.010908 1.30006 7.93714 21.93178 0.011345 -0.011708 -0.001485 4.77862 5.56118 20.57188 -0.050987 0.022937 0.010908 4.90529 2.98685 21.93178 0.011345 -0.011708 -0.001485 1.68250 5.41329 20.78003 0.036216 0.006018 0.013351 1.99417 2.72119 22.07576 0.028129 0.021306 -0.000745 5.28773 0.46299 20.78003 0.036216 0.006018 0.013351 5.59940 7.67149 22.07576 0.028129 0.021306 -0.000745 3.41171 5.05673 23.14622 -0.010918 0.040909 -0.018072 3.22532 3.22850 19.43315 0.036239 0.012313 -0.000866 7.01694 0.10644 23.14622 -0.010918 0.040909 -0.018072 6.83055 8.17879 19.43315 0.036239 0.012313 -0.000866 0.99405 1.39653 17.09160 -0.006809 0.018429 0.019424 5.70530 8.38210 13.48518 -0.013226 -0.016631 -0.016826 4.59929 6.34683 17.09160 -0.006809 0.018429 0.019424 2.10006 3.43181 13.48518 -0.013226 -0.016631 -0.016826 1.94446 0.19441 16.82803 0.006768 -0.025899 -0.008139 4.70677 9.59426 14.04899 -0.000858 -0.026585 -0.004081 5.54970 5.14471 16.82803 0.006768 -0.025899 -0.008139 1.10153 4.64397 14.04899 -0.000858 -0.026585 -0.004081 1.36789 4.42987 16.42669 -0.000061 0.014392 0.007511 5.72768 5.23036 13.80803 0.000946 0.010670 0.010177 4.97313 9.38017 16.42669 -0.000061 0.014392 0.007511 2.12245 0.28006 13.80803 0.000946 0.010670 0.010177 1.66153 5.88259 16.85534 0.008245 -0.030935 -0.018323 4.98509 3.96790 13.12981 -0.007212 -0.041907 -0.022256 5.26676 0.93229 16.85534 0.008245 -0.030935 -0.018323 1.37986 8.91819 13.12981 -0.007212 -0.041907 -0.022256 1.49624 7.79633 15.56819 -0.014567 -0.005103 0.004611 6.06408 2.04372 13.84741 -0.001760 -0.008824 0.004133 5.10147 2.84603 15.56819 -0.014567 -0.005103 0.004611 2.45884 6.99402 13.84741 -0.001760 -0.008824 0.004133 0.18438 7.10338 15.18562 -0.014262 0.006151 -0.021942 0.23247 2.44238 14.57645 -0.008926 -0.011948 0.000059 3.78961 2.15308 15.18562 -0.014262 0.006151 -0.021942 3.83770 7.39268 14.57645 -0.008926 -0.011948 0.000059 0.98442 1.21447 19.77325 -0.007488 -0.030365 0.013994 1.20617 6.97627 21.71030 0.001857 0.024811 -0.028182 4.58966 6.16477 19.77325 -0.007488 -0.030365 0.013994 4.81140 2.02598 21.71030 0.001857 0.024811 -0.028182 1.98893 0.08216 20.33022 0.024827 -0.005285 0.013049 2.10346 8.20118 21.39036 -0.001735 0.006256 -0.018491 5.59417 5.03245 20.33022 0.024827 -0.005285 0.013049 5.70869 3.25088 21.39036 -0.001735 0.006256 -0.018491 0.88476 4.84386 20.53464 -0.005019 -0.016654 0.001387 1.15383 3.05928 22.42759 -0.017878 0.003514 -0.011376 4.48999 -0.10644 20.53464 -0.005019 -0.016654 0.001387 4.75906 8.00957 22.42759 -0.017878 0.003514 -0.011376 1.83727 6.02118 19.98360 0.011572 -0.011373 -0.015315 1.73060 1.91071 21.54350 0.007285 0.017064 -0.015072 5.44251 1.07088 19.98360 0.011572 -0.011373 -0.015315 5.33584 6.86101 21.54350 0.007285 0.017064 -0.015072 2.69769 5.52461 23.61366 0.014971 -0.026003 -0.017730 2.42583 3.12290 18.86841 -0.032467 0.001470 0.000579 6.30292 0.57432 23.61366 0.014971 -0.026003 -0.017730 6.03107 8.07320 18.86841 -0.032467 0.001470 0.000579 0.23560 -0.49196 23.78376 -0.005305 -0.003939 0.010206 0.42354 7.88081 18.93435 -0.005022 -0.009915 0.025428 3.84084 4.45833 23.78376 -0.005305 -0.003939 0.010206 4.02877 2.93051 18.93435 -0.005022 -0.009915 0.025428 ----------------------------------------------------------------------------------- total drift: 0.002643 -0.001249 0.001664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5864956906 eV energy without entropy= -504.5719546220 energy(sigma->0) = -504.57922516 d Force = 0.5673263E-03[-0.473E-05, 0.114E-02] d Energy = 0.5757061E-03-0.838E-05 d Force =-0.9306496E+01[-0.930E+01,-0.931E+01] d Ewald =-0.9306498E+01 0.174E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1117953E-02 (-0.6003429E-01) number of electron 320.0000002 magnetization augmentation part 24.2837657 magnetization free energy = -0.499364318680E+03 energy without entropy= -0.499350544918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1399790E-02 (-0.1325097E-02) number of electron 320.0000002 magnetization augmentation part 24.2743686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 0.7146 free energy = -0.499365718470E+03 energy without entropy= -0.499349277757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5674591E-03 (-0.2974844E-03) number of electron 320.0000002 magnetization augmentation part 24.2950494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 1.0763 0.2311 free energy = -0.499366285929E+03 energy without entropy= -0.499356564317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8328576E-03 (-0.3605609E-04) number of electron 320.0000002 magnetization augmentation part 24.2818207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.2066 0.6874 0.2341 free energy = -0.499365453072E+03 energy without entropy= -0.499351127775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8903188E-04 (-0.2465594E-03) number of electron 320.0000002 magnetization augmentation part 24.2833232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 2.0353 0.9897 0.2310 0.2310 free energy = -0.499365542104E+03 energy without entropy= -0.499351757222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1141477E-03 (-0.4042567E-04) number of electron 320.0000002 magnetization augmentation part 24.2814749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 2.2616 0.9948 0.9948 0.2366 0.2366 free energy = -0.499365427956E+03 energy without entropy= -0.499350988666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1435292E-05 (-0.7287466E-05) number of electron 320.0000002 magnetization augmentation part 24.2814749 magnetization free energy = -0.499365426521E+03 energy without entropy= -0.499351125590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5532 2 -41.5532 3 -44.5564 4 -44.5564 5 -99.8296 6 -96.0079 7 -99.8296 8 -96.0078 9 -79.6128 10 -75.7046 11 -79.6128 12 -75.7038 13 -79.8255 14 -75.3055 15 -79.8255 16 -75.3068 17 -79.1630 18 -76.1494 19 -79.1630 20 -76.1493 21 -79.5131 22 -75.9416 23 -79.5131 24 -75.9422 25 -78.3466 26 -77.0419 27 -78.3466 28 -77.0419 29 -78.6151 30 -76.5607 31 -78.6151 32 -76.5608 33 -77.4988 34 -77.3525 35 -77.4988 36 -77.3524 37 -80.5295 38 -80.6077 39 -80.5295 40 -80.6077 41 -80.4541 42 -80.7983 43 -80.4541 44 -80.7983 45 -81.7261 46 -79.7972 47 -81.7261 48 -79.7972 49 -42.2698 50 -39.5361 51 -42.2698 52 -39.5360 53 -42.0801 54 -40.1840 55 -42.0801 56 -40.1841 57 -42.3433 58 -39.8130 59 -42.3433 60 -39.8130 61 -42.3446 62 -39.7471 63 -42.3446 64 -39.7472 65 -41.1979 66 -39.6106 67 -41.1979 68 -39.6106 69 -40.2017 70 -41.0943 71 -40.2017 72 -41.0943 73 -43.3185 74 -44.1271 75 -43.3185 76 -44.1271 77 -43.7802 78 -43.8118 79 -43.7802 80 -43.8118 81 -43.4837 82 -44.9120 83 -43.4837 84 -44.9120 85 -43.3858 86 -43.7899 87 -43.3858 88 -43.7899 89 -45.5926 90 -43.1987 91 -45.5926 92 -43.1987 93 -45.4646 94 -43.0554 95 -45.4646 96 -43.0554 E-fermi : -1.8300 XC(G=0): -4.3192 alpha+bet : -3.1374 Fermi energy: -1.8299816249 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2611 2.00000 2 -28.2441 2.00000 3 -26.3943 2.00000 4 -26.3873 2.00000 5 -25.5917 2.00000 6 -25.5454 2.00000 7 -25.3710 2.00000 8 -25.3398 2.00000 9 -25.1838 2.00000 10 -25.0091 2.00000 11 -24.9082 2.00000 12 -24.8930 2.00000 13 -24.4604 2.00000 14 -24.4545 2.00000 15 -24.4211 2.00000 16 -24.4009 2.00000 17 -24.1146 2.00000 18 -24.1101 2.00000 19 -24.0858 2.00000 20 -24.0737 2.00000 21 -23.9148 2.00000 22 -23.8002 2.00000 23 -23.3614 2.00000 24 -23.3477 2.00000 25 -23.1017 2.00000 26 -23.0865 2.00000 27 -22.1791 2.00000 28 -22.1742 2.00000 29 -21.8140 2.00000 30 -21.8127 2.00000 31 -21.5763 2.00000 32 -21.4891 2.00000 33 -21.2421 2.00000 34 -21.1516 2.00000 35 -20.3409 2.00000 36 -20.2993 2.00000 37 -20.2690 2.00000 38 -20.2349 2.00000 39 -20.1044 2.00000 40 -20.0234 2.00000 41 -14.6074 2.00000 42 -14.3100 2.00000 43 -14.2929 2.00000 44 -14.1765 2.00000 45 -13.6165 2.00000 46 -13.4572 2.00000 47 -13.2735 2.00000 48 -13.1963 2.00000 49 -13.1208 2.00000 50 -12.8214 2.00000 51 -12.7704 2.00000 52 -12.6332 2.00000 53 -12.5384 2.00000 54 -12.4756 2.00000 55 -11.8613 2.00000 56 -11.6874 2.00000 57 -11.5289 2.00000 58 -11.4298 2.00000 59 -11.3666 2.00000 60 -11.3256 2.00000 61 -11.2760 2.00000 62 -11.1583 2.00000 63 -11.0813 2.00000 64 -10.9622 2.00000 65 -10.8182 2.00000 66 -10.7388 2.00000 67 -10.6012 2.00000 68 -10.5636 2.00000 69 -10.4191 2.00000 70 -10.3081 2.00000 71 -10.1820 2.00000 72 -10.0589 2.00000 73 -10.0034 2.00000 74 -9.9449 2.00000 75 -9.9273 2.00000 76 -9.8985 2.00000 77 -9.8595 2.00000 78 -9.7610 2.00000 79 -9.6416 2.00000 80 -9.5752 2.00000 81 -9.5589 2.00000 82 -9.4914 2.00000 83 -9.4134 2.00000 84 -9.3929 2.00000 85 -9.1517 2.00000 86 -8.6677 2.00000 87 -8.6455 2.00000 88 -8.4807 2.00000 89 -8.4757 2.00000 90 -8.3684 2.00000 91 -8.3199 2.00000 92 -8.2676 2.00000 93 -8.2161 2.00000 94 -8.1693 2.00000 95 -8.1398 2.00000 96 -8.1131 2.00000 97 -7.9823 2.00000 98 -7.9621 2.00000 99 -7.8771 2.00000 100 -7.7880 2.00000 101 -7.7768 2.00000 102 -7.7529 2.00000 103 -7.7041 2.00000 104 -7.6966 2.00000 105 -7.6241 2.00000 106 -7.6199 2.00000 107 -7.6134 2.00000 108 -7.5418 2.00000 109 -7.5336 2.00000 110 -7.4806 2.00000 111 -7.4640 2.00000 112 -7.4491 2.00000 113 -7.4343 2.00000 114 -7.2264 2.00000 115 -7.0956 2.00000 116 -6.9390 2.00000 117 -6.7742 2.00000 118 -6.7441 2.00000 119 -6.7030 2.00000 120 -6.6886 2.00000 121 -6.6285 2.00000 122 -6.5875 2.00000 123 -6.5247 2.00000 124 -6.4228 2.00000 125 -6.2568 2.00000 126 -6.0728 2.00000 127 -6.0200 2.00000 128 -5.9534 2.00000 129 -5.8866 2.00000 130 -5.8852 2.00000 131 -5.8468 2.00000 132 -5.7638 2.00000 133 -5.4246 2.00000 134 -5.3447 2.00000 135 -5.2396 2.00000 136 -5.2067 2.00000 137 -5.0049 2.00000 138 -4.9457 2.00000 139 -4.8640 2.00000 140 -4.7156 2.00000 141 -4.5405 2.00000 142 -4.4410 2.00000 143 -4.3921 2.00000 144 -4.3050 2.00000 145 -4.2215 2.00000 146 -4.1632 2.00000 147 -3.9282 2.00000 148 -3.8991 2.00000 149 -3.7758 2.00000 150 -3.7698 2.00000 151 -3.6737 2.00000 152 -3.6725 2.00000 153 -3.4757 2.00000 154 -3.4062 2.00000 155 -2.4737 2.00000 156 -2.3935 2.00000 157 -2.2063 2.00000 158 -2.1161 2.00000 159 -1.9088 1.97417 160 -1.8777 1.82280 161 -1.8194 0.76443 162 -0.6000 0.00000 163 -0.0936 0.00000 164 -0.0394 0.00000 165 0.6414 0.00000 166 1.0057 0.00000 167 1.4509 0.00000 168 1.5447 0.00000 169 1.7255 0.00000 170 1.8388 0.00000 171 2.0417 0.00000 172 2.1709 0.00000 173 2.4128 0.00000 174 2.4749 0.00000 175 2.6623 0.00000 176 2.6853 0.00000 177 2.7990 0.00000 178 2.8864 0.00000 179 2.9897 0.00000 180 3.0762 0.00000 181 3.0838 0.00000 182 3.1966 0.00000 183 3.2003 0.00000 184 3.3425 0.00000 185 3.3736 0.00000 186 3.5026 0.00000 187 3.5143 0.00000 188 3.6068 0.00000 189 3.6373 0.00000 190 3.8037 0.00000 191 3.8041 0.00000 192 4.0106 0.00000 193 4.0360 0.00000 194 4.1541 0.00000 195 4.1992 0.00000 196 4.2410 0.00000 197 4.3081 0.00000 198 4.3765 0.00000 199 4.4967 0.00000 200 4.5521 0.00000 201 4.6297 0.00000 202 4.7258 0.00000 203 4.9185 0.00000 204 4.9194 0.00000 205 4.9816 0.00000 206 5.0475 0.00000 207 5.1105 0.00000 208 5.2206 0.00000 209 5.3344 0.00000 210 5.3464 0.00000 211 5.3762 0.00000 212 5.4075 0.00000 213 5.4788 0.00000 214 5.6007 0.00000 215 5.6035 0.00000 216 5.6374 0.00000 217 5.7141 0.00000 218 5.7234 0.00000 219 5.7850 0.00000 220 5.8537 0.00000 221 5.8591 0.00000 222 5.9455 0.00000 223 5.9498 0.00000 224 5.9977 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2547 2.00000 2 -28.2461 2.00000 3 -26.3924 2.00000 4 -26.3889 2.00000 5 -25.5808 2.00000 6 -25.5577 2.00000 7 -25.3656 2.00000 8 -25.3500 2.00000 9 -25.1423 2.00000 10 -25.0514 2.00000 11 -24.9183 2.00000 12 -24.9102 2.00000 13 -24.5113 2.00000 14 -24.5027 2.00000 15 -24.4153 2.00000 16 -24.4052 2.00000 17 -24.1532 2.00000 18 -24.1471 2.00000 19 -23.9990 2.00000 20 -23.9754 2.00000 21 -23.8709 2.00000 22 -23.8010 2.00000 23 -23.3618 2.00000 24 -23.3549 2.00000 25 -23.0962 2.00000 26 -23.0883 2.00000 27 -22.1755 2.00000 28 -22.1728 2.00000 29 -21.8395 2.00000 30 -21.8383 2.00000 31 -21.5338 2.00000 32 -21.4888 2.00000 33 -21.2146 2.00000 34 -21.1727 2.00000 35 -20.3229 2.00000 36 -20.2993 2.00000 37 -20.2771 2.00000 38 -20.2628 2.00000 39 -20.0771 2.00000 40 -20.0368 2.00000 41 -14.5862 2.00000 42 -14.4034 2.00000 43 -14.3035 2.00000 44 -14.2967 2.00000 45 -13.6091 2.00000 46 -13.5164 2.00000 47 -13.2695 2.00000 48 -13.2158 2.00000 49 -12.9579 2.00000 50 -12.9473 2.00000 51 -12.8509 2.00000 52 -12.7434 2.00000 53 -12.5087 2.00000 54 -12.3408 2.00000 55 -11.8121 2.00000 56 -11.7665 2.00000 57 -11.4684 2.00000 58 -11.4397 2.00000 59 -11.2393 2.00000 60 -11.2086 2.00000 61 -11.1481 2.00000 62 -11.1133 2.00000 63 -11.0128 2.00000 64 -10.9215 2.00000 65 -10.8098 2.00000 66 -10.7081 2.00000 67 -10.6376 2.00000 68 -10.5770 2.00000 69 -10.4445 2.00000 70 -10.3875 2.00000 71 -10.1285 2.00000 72 -10.0304 2.00000 73 -9.9833 2.00000 74 -9.9499 2.00000 75 -9.9270 2.00000 76 -9.8839 2.00000 77 -9.7821 2.00000 78 -9.7635 2.00000 79 -9.7173 2.00000 80 -9.6662 2.00000 81 -9.5243 2.00000 82 -9.4515 2.00000 83 -9.4297 2.00000 84 -9.3536 2.00000 85 -9.1184 2.00000 86 -8.8293 2.00000 87 -8.6070 2.00000 88 -8.4958 2.00000 89 -8.4714 2.00000 90 -8.3893 2.00000 91 -8.3362 2.00000 92 -8.2958 2.00000 93 -8.1897 2.00000 94 -8.1757 2.00000 95 -8.0848 2.00000 96 -8.0618 2.00000 97 -7.9460 2.00000 98 -7.9393 2.00000 99 -7.9155 2.00000 100 -7.8913 2.00000 101 -7.8219 2.00000 102 -7.8098 2.00000 103 -7.7575 2.00000 104 -7.7155 2.00000 105 -7.6927 2.00000 106 -7.5866 2.00000 107 -7.5847 2.00000 108 -7.5507 2.00000 109 -7.5114 2.00000 110 -7.5091 2.00000 111 -7.4468 2.00000 112 -7.4366 2.00000 113 -7.3919 2.00000 114 -7.3399 2.00000 115 -7.0078 2.00000 116 -6.9735 2.00000 117 -6.7758 2.00000 118 -6.7539 2.00000 119 -6.6827 2.00000 120 -6.6547 2.00000 121 -6.6442 2.00000 122 -6.6082 2.00000 123 -6.4029 2.00000 124 -6.3868 2.00000 125 -6.2202 2.00000 126 -6.1138 2.00000 127 -6.0803 2.00000 128 -6.0662 2.00000 129 -5.8843 2.00000 130 -5.8831 2.00000 131 -5.8658 2.00000 132 -5.8620 2.00000 133 -5.4569 2.00000 134 -5.3975 2.00000 135 -5.2218 2.00000 136 -5.1918 2.00000 137 -4.9913 2.00000 138 -4.9669 2.00000 139 -4.8537 2.00000 140 -4.7840 2.00000 141 -4.5064 2.00000 142 -4.4688 2.00000 143 -4.3364 2.00000 144 -4.2966 2.00000 145 -4.2329 2.00000 146 -4.2218 2.00000 147 -3.9195 2.00000 148 -3.9187 2.00000 149 -3.7649 2.00000 150 -3.7496 2.00000 151 -3.6910 2.00000 152 -3.6850 2.00000 153 -3.4485 2.00000 154 -3.4125 2.00000 155 -2.4451 2.00000 156 -2.4059 2.00000 157 -2.1802 2.00000 158 -2.1360 2.00000 159 -1.9071 1.97089 160 -1.8917 1.91894 161 -1.4771 0.00000 162 -0.7225 0.00000 163 -0.0485 0.00000 164 0.2319 0.00000 165 0.4150 0.00000 166 0.8889 0.00000 167 1.1090 0.00000 168 1.4951 0.00000 169 1.5815 0.00000 170 1.8553 0.00000 171 2.1395 0.00000 172 2.3243 0.00000 173 2.4089 0.00000 174 2.5351 0.00000 175 2.6618 0.00000 176 2.7271 0.00000 177 2.8433 0.00000 178 2.8897 0.00000 179 3.1006 0.00000 180 3.1575 0.00000 181 3.2392 0.00000 182 3.2872 0.00000 183 3.3437 0.00000 184 3.3576 0.00000 185 3.3935 0.00000 186 3.4128 0.00000 187 3.5489 0.00000 188 3.6565 0.00000 189 3.7893 0.00000 190 3.8309 0.00000 191 3.8438 0.00000 192 3.9304 0.00000 193 4.0475 0.00000 194 4.1121 0.00000 195 4.1556 0.00000 196 4.3530 0.00000 197 4.4774 0.00000 198 4.4866 0.00000 199 4.5374 0.00000 200 4.5958 0.00000 201 4.6567 0.00000 202 4.7372 0.00000 203 4.7861 0.00000 204 4.8408 0.00000 205 4.8595 0.00000 206 5.0086 0.00000 207 5.0385 0.00000 208 5.1768 0.00000 209 5.1774 0.00000 210 5.2705 0.00000 211 5.3789 0.00000 212 5.4194 0.00000 213 5.4675 0.00000 214 5.4950 0.00000 215 5.5624 0.00000 216 5.6081 0.00000 217 5.6735 0.00000 218 5.7807 0.00000 219 5.8071 0.00000 220 5.8128 0.00000 221 5.9097 0.00000 222 5.9100 0.00000 223 5.9818 0.00000 224 6.0942 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2526 2.00000 2 -28.2526 2.00000 3 -26.3908 2.00000 4 -26.3908 2.00000 5 -25.5655 2.00000 6 -25.5655 2.00000 7 -25.3788 2.00000 8 -25.3788 2.00000 9 -25.0576 2.00000 10 -25.0576 2.00000 11 -24.9219 2.00000 12 -24.9219 2.00000 13 -24.4580 2.00000 14 -24.4580 2.00000 15 -24.4112 2.00000 16 -24.4109 2.00000 17 -24.1145 2.00000 18 -24.1145 2.00000 19 -24.0810 2.00000 20 -24.0810 2.00000 21 -23.8500 2.00000 22 -23.8500 2.00000 23 -23.3548 2.00000 24 -23.3548 2.00000 25 -23.0948 2.00000 26 -23.0948 2.00000 27 -22.1768 2.00000 28 -22.1768 2.00000 29 -21.8141 2.00000 30 -21.8141 2.00000 31 -21.5311 2.00000 32 -21.5311 2.00000 33 -21.2006 2.00000 34 -21.2005 2.00000 35 -20.3163 2.00000 36 -20.3157 2.00000 37 -20.2524 2.00000 38 -20.2520 2.00000 39 -20.0646 2.00000 40 -20.0646 2.00000 41 -14.4482 2.00000 42 -14.4482 2.00000 43 -14.3008 2.00000 44 -14.3008 2.00000 45 -13.3707 2.00000 46 -13.3707 2.00000 47 -13.2978 2.00000 48 -13.2978 2.00000 49 -12.9959 2.00000 50 -12.9959 2.00000 51 -12.7225 2.00000 52 -12.7225 2.00000 53 -12.5789 2.00000 54 -12.5789 2.00000 55 -11.6575 2.00000 56 -11.6575 2.00000 57 -11.5096 2.00000 58 -11.5096 2.00000 59 -11.3228 2.00000 60 -11.3228 2.00000 61 -11.2162 2.00000 62 -11.2162 2.00000 63 -11.0280 2.00000 64 -11.0280 2.00000 65 -10.7625 2.00000 66 -10.7623 2.00000 67 -10.5963 2.00000 68 -10.5963 2.00000 69 -10.5181 2.00000 70 -10.5181 2.00000 71 -10.0761 2.00000 72 -10.0761 2.00000 73 -9.9778 2.00000 74 -9.9778 2.00000 75 -9.8684 2.00000 76 -9.8684 2.00000 77 -9.6703 2.00000 78 -9.6703 2.00000 79 -9.6324 2.00000 80 -9.6324 2.00000 81 -9.5631 2.00000 82 -9.5631 2.00000 83 -9.4624 2.00000 84 -9.4624 2.00000 85 -8.9668 2.00000 86 -8.9667 2.00000 87 -8.5171 2.00000 88 -8.5171 2.00000 89 -8.3996 2.00000 90 -8.3996 2.00000 91 -8.2857 2.00000 92 -8.2857 2.00000 93 -8.2344 2.00000 94 -8.2344 2.00000 95 -8.0803 2.00000 96 -8.0803 2.00000 97 -7.9647 2.00000 98 -7.9647 2.00000 99 -7.8445 2.00000 100 -7.8445 2.00000 101 -7.7801 2.00000 102 -7.7801 2.00000 103 -7.6429 2.00000 104 -7.6429 2.00000 105 -7.6012 2.00000 106 -7.6011 2.00000 107 -7.5534 2.00000 108 -7.5533 2.00000 109 -7.5275 2.00000 110 -7.5275 2.00000 111 -7.5005 2.00000 112 -7.5005 2.00000 113 -7.3437 2.00000 114 -7.3436 2.00000 115 -7.0678 2.00000 116 -7.0677 2.00000 117 -6.8243 2.00000 118 -6.8242 2.00000 119 -6.6445 2.00000 120 -6.6445 2.00000 121 -6.6195 2.00000 122 -6.6193 2.00000 123 -6.4342 2.00000 124 -6.4341 2.00000 125 -6.1222 2.00000 126 -6.1221 2.00000 127 -6.0143 2.00000 128 -6.0143 2.00000 129 -5.8925 2.00000 130 -5.8925 2.00000 131 -5.8049 2.00000 132 -5.8048 2.00000 133 -5.3671 2.00000 134 -5.3671 2.00000 135 -5.2316 2.00000 136 -5.2316 2.00000 137 -4.9749 2.00000 138 -4.9749 2.00000 139 -4.7769 2.00000 140 -4.7768 2.00000 141 -4.4826 2.00000 142 -4.4826 2.00000 143 -4.3424 2.00000 144 -4.3424 2.00000 145 -4.2290 2.00000 146 -4.2289 2.00000 147 -3.9154 2.00000 148 -3.9151 2.00000 149 -3.7450 2.00000 150 -3.7446 2.00000 151 -3.7055 2.00000 152 -3.7052 2.00000 153 -3.4352 2.00000 154 -3.4351 2.00000 155 -2.4280 2.00000 156 -2.4277 2.00000 157 -2.1615 2.00000 158 -2.1611 2.00000 159 -1.8968 1.94106 160 -1.8962 1.93877 161 -1.4205 0.00000 162 -1.4205 0.00000 163 0.3031 0.00000 164 0.3031 0.00000 165 1.0680 0.00000 166 1.0680 0.00000 167 1.1274 0.00000 168 1.1274 0.00000 169 1.6372 0.00000 170 1.6372 0.00000 171 1.9611 0.00000 172 1.9611 0.00000 173 2.4313 0.00000 174 2.4313 0.00000 175 2.7681 0.00000 176 2.7681 0.00000 177 2.9310 0.00000 178 2.9310 0.00000 179 3.1393 0.00000 180 3.1393 0.00000 181 3.1895 0.00000 182 3.1895 0.00000 183 3.2914 0.00000 184 3.2914 0.00000 185 3.4018 0.00000 186 3.4018 0.00000 187 3.6144 0.00000 188 3.6144 0.00000 189 3.7242 0.00000 190 3.7243 0.00000 191 3.9605 0.00000 192 3.9605 0.00000 193 4.2360 0.00000 194 4.2361 0.00000 195 4.2874 0.00000 196 4.2875 0.00000 197 4.4004 0.00000 198 4.4004 0.00000 199 4.4437 0.00000 200 4.4437 0.00000 201 4.7143 0.00000 202 4.7144 0.00000 203 4.7846 0.00000 204 4.7847 0.00000 205 4.9393 0.00000 206 4.9393 0.00000 207 5.0160 0.00000 208 5.0161 0.00000 209 5.1077 0.00000 210 5.1079 0.00000 211 5.3037 0.00000 212 5.3037 0.00000 213 5.4327 0.00000 214 5.4327 0.00000 215 5.6325 0.00000 216 5.6326 0.00000 217 5.6935 0.00000 218 5.6935 0.00000 219 5.7109 0.00000 220 5.7109 0.00000 221 5.8522 0.00000 222 5.8522 0.00000 223 5.9247 0.00000 224 5.9247 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2514 2.00000 2 -28.2493 2.00000 3 -26.3909 2.00000 4 -26.3903 2.00000 5 -25.5758 2.00000 6 -25.5500 2.00000 7 -25.3846 2.00000 8 -25.3832 2.00000 9 -25.0571 2.00000 10 -25.0475 2.00000 11 -24.9592 2.00000 12 -24.9114 2.00000 13 -24.5159 2.00000 14 -24.5118 2.00000 15 -24.4107 2.00000 16 -24.4098 2.00000 17 -24.1543 2.00000 18 -24.1462 2.00000 19 -24.0088 2.00000 20 -23.9552 2.00000 21 -23.8704 2.00000 22 -23.8055 2.00000 23 -23.3582 2.00000 24 -23.3581 2.00000 25 -23.0995 2.00000 26 -23.0855 2.00000 27 -22.1746 2.00000 28 -22.1739 2.00000 29 -21.8463 2.00000 30 -21.8356 2.00000 31 -21.5248 2.00000 32 -21.4860 2.00000 33 -21.2253 2.00000 34 -21.1696 2.00000 35 -20.3240 2.00000 36 -20.3019 2.00000 37 -20.2722 2.00000 38 -20.2646 2.00000 39 -20.0774 2.00000 40 -20.0357 2.00000 41 -14.5439 2.00000 42 -14.4804 2.00000 43 -14.3059 2.00000 44 -14.2953 2.00000 45 -13.5318 2.00000 46 -13.3795 2.00000 47 -13.2916 2.00000 48 -13.2665 2.00000 49 -13.0409 2.00000 50 -13.0069 2.00000 51 -12.8293 2.00000 52 -12.7675 2.00000 53 -12.5364 2.00000 54 -12.3831 2.00000 55 -11.6784 2.00000 56 -11.6110 2.00000 57 -11.5094 2.00000 58 -11.5065 2.00000 59 -11.3120 2.00000 60 -11.2042 2.00000 61 -11.1482 2.00000 62 -11.1084 2.00000 63 -10.9658 2.00000 64 -10.9531 2.00000 65 -10.8053 2.00000 66 -10.7216 2.00000 67 -10.6807 2.00000 68 -10.5737 2.00000 69 -10.4653 2.00000 70 -10.4263 2.00000 71 -10.0480 2.00000 72 -10.0237 2.00000 73 -9.9678 2.00000 74 -9.9402 2.00000 75 -9.9142 2.00000 76 -9.8956 2.00000 77 -9.7915 2.00000 78 -9.7050 2.00000 79 -9.7045 2.00000 80 -9.5935 2.00000 81 -9.5819 2.00000 82 -9.4951 2.00000 83 -9.4381 2.00000 84 -9.3809 2.00000 85 -9.0337 2.00000 86 -9.0326 2.00000 87 -8.6043 2.00000 88 -8.4963 2.00000 89 -8.4243 2.00000 90 -8.4012 2.00000 91 -8.3839 2.00000 92 -8.2908 2.00000 93 -8.1631 2.00000 94 -8.1398 2.00000 95 -8.1254 2.00000 96 -8.0375 2.00000 97 -7.9873 2.00000 98 -7.9547 2.00000 99 -7.9096 2.00000 100 -7.8849 2.00000 101 -7.7935 2.00000 102 -7.7524 2.00000 103 -7.6876 2.00000 104 -7.6778 2.00000 105 -7.6255 2.00000 106 -7.6088 2.00000 107 -7.5574 2.00000 108 -7.5550 2.00000 109 -7.5214 2.00000 110 -7.4959 2.00000 111 -7.4618 2.00000 112 -7.4389 2.00000 113 -7.3986 2.00000 114 -7.3397 2.00000 115 -7.1162 2.00000 116 -7.0506 2.00000 117 -6.8603 2.00000 118 -6.7663 2.00000 119 -6.6503 2.00000 120 -6.6429 2.00000 121 -6.6172 2.00000 122 -6.5644 2.00000 123 -6.4557 2.00000 124 -6.2781 2.00000 125 -6.1959 2.00000 126 -6.1531 2.00000 127 -6.1176 2.00000 128 -6.0725 2.00000 129 -5.9019 2.00000 130 -5.8871 2.00000 131 -5.8615 2.00000 132 -5.8467 2.00000 133 -5.4831 2.00000 134 -5.3553 2.00000 135 -5.1997 2.00000 136 -5.1901 2.00000 137 -4.9777 2.00000 138 -4.9645 2.00000 139 -4.8465 2.00000 140 -4.8164 2.00000 141 -4.5142 2.00000 142 -4.4527 2.00000 143 -4.3572 2.00000 144 -4.3015 2.00000 145 -4.2305 2.00000 146 -4.2055 2.00000 147 -3.9267 2.00000 148 -3.9079 2.00000 149 -3.7853 2.00000 150 -3.7336 2.00000 151 -3.7160 2.00000 152 -3.6815 2.00000 153 -3.4346 2.00000 154 -3.4136 2.00000 155 -2.4636 2.00000 156 -2.3983 2.00000 157 -2.1805 2.00000 158 -2.1278 2.00000 159 -1.8981 1.94601 160 -1.8974 1.94354 161 -1.1725 0.00000 162 -1.1116 0.00000 163 -0.1518 0.00000 164 0.0200 0.00000 165 0.7630 0.00000 166 0.9751 0.00000 167 1.3119 0.00000 168 1.5782 0.00000 169 1.7730 0.00000 170 1.8693 0.00000 171 2.0040 0.00000 172 2.0577 0.00000 173 2.5193 0.00000 174 2.5233 0.00000 175 2.5968 0.00000 176 2.7453 0.00000 177 2.8049 0.00000 178 2.8630 0.00000 179 3.0219 0.00000 180 3.0585 0.00000 181 3.2215 0.00000 182 3.2637 0.00000 183 3.3016 0.00000 184 3.3694 0.00000 185 3.4055 0.00000 186 3.4261 0.00000 187 3.5707 0.00000 188 3.6217 0.00000 189 3.6808 0.00000 190 3.7446 0.00000 191 3.8611 0.00000 192 3.8836 0.00000 193 4.0586 0.00000 194 4.2024 0.00000 195 4.3010 0.00000 196 4.3165 0.00000 197 4.4131 0.00000 198 4.4862 0.00000 199 4.5408 0.00000 200 4.5520 0.00000 201 4.7106 0.00000 202 4.7980 0.00000 203 4.8236 0.00000 204 4.9175 0.00000 205 4.9740 0.00000 206 5.0189 0.00000 207 5.0495 0.00000 208 5.1143 0.00000 209 5.2430 0.00000 210 5.2708 0.00000 211 5.3510 0.00000 212 5.3722 0.00000 213 5.4945 0.00000 214 5.4965 0.00000 215 5.5473 0.00000 216 5.6044 0.00000 217 5.6523 0.00000 218 5.6731 0.00000 219 5.7517 0.00000 220 5.7991 0.00000 221 5.8158 0.00000 222 5.8868 0.00000 223 5.9395 0.00000 224 5.9640 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.916 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.004 10.350 0.000 -0.001 14.568 0.000 -0.002 0.006 0.023 0.000 10.351 0.002 0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.005 -0.041 0.025 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.011 -0.041 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.011 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289298 Edisp (eV): -5.22254 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78788.36143 78980.75633-85490.04677 -317.94624 561.14292 105.79577 Hartree 83608.03732 83863.98383-77908.24273 -125.03196 264.06614 86.50649 E(xc) -1469.95942 -1470.19871 -1472.72333 -1.05856 1.59019 0.17546 Local ************************159057.99087 394.16868 -751.99216 -194.78865 n-local -844.11661 -838.00648 -852.64944 -2.02782 1.98189 0.65355 augment 206.67605 210.79378 218.41858 3.10543 -4.82592 0.27678 Kinetic 6062.07615 6107.41936 6236.86518 48.48969 -71.06573 1.71558 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67993 -6.73639 -5.83596 0.02991 0.16082 -0.06541 ------------------------------------------------------------------------------------- Total 2.39262 -3.37939 -3.48495 -0.27086 1.05815 0.26958 in kB 2.06532 -2.91710 -3.00821 -0.23381 0.91339 0.23270 external pressure = -1.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.380E+01 -.637E+00 0.148E+03 -.295E+01 0.834E+00 -.149E+03 -.894E+00 -.201E+00 0.138E+01 -.454E-08 0.112E-02 0.839E-03 0.380E+01 -.635E+00 0.148E+03 -.295E+01 0.834E+00 -.149E+03 -.894E+00 -.201E+00 0.138E+01 0.381E-03 -.961E-03 0.675E-03 0.332E+01 -.259E+01 -.279E+03 -.355E+01 0.204E+01 0.278E+03 0.213E+00 0.555E+00 0.128E+01 0.303E-04 0.624E-04 -.112E-03 0.332E+01 -.259E+01 -.279E+03 -.355E+01 0.204E+01 0.278E+03 0.213E+00 0.555E+00 0.128E+01 0.336E-04 0.161E-04 -.131E-03 -.554E+01 -.116E+02 -.289E+03 0.441E+01 0.132E+02 0.284E+03 0.109E+01 -.151E+01 0.543E+01 0.129E-03 0.188E-03 0.421E-02 0.496E+01 0.694E+01 0.993E+03 -.642E+01 -.934E+01 -.999E+03 0.148E+01 0.241E+01 0.629E+01 -.145E-02 -.320E-02 -.677E-02 -.554E+01 -.116E+02 -.289E+03 0.441E+01 0.132E+02 0.284E+03 0.109E+01 -.151E+01 0.543E+01 0.569E-04 -.175E-03 0.376E-02 0.496E+01 0.694E+01 0.993E+03 -.642E+01 -.934E+01 -.999E+03 0.148E+01 0.241E+01 0.629E+01 -.206E-02 -.311E-02 0.642E-02 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.353E+02 0.212E+02 0.845E+01 0.236E-02 -.105E-02 0.452E-02 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.191E+03 -.112E+04 0.317E+02 -.291E+02 0.150E+02 -.998E-02 0.104E-02 -.230E-03 -.186E+03 0.108E+03 -.204E+03 0.221E+03 -.129E+03 0.196E+03 -.353E+02 0.212E+02 0.845E+01 0.234E-02 -.969E-03 0.511E-02 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.191E+03 -.112E+04 0.317E+02 -.291E+02 0.150E+02 -.588E-02 -.856E-02 -.202E-02 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.857E+03 -.351E+01 -.130E+02 -.317E+02 0.264E-02 -.167E-02 0.323E-02 -.225E+01 0.222E+03 0.127E+04 0.259E+01 -.261E+03 -.131E+04 -.345E+00 0.393E+02 0.368E+02 -.322E-02 0.194E-02 0.575E-02 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.857E+03 -.351E+01 -.130E+02 -.317E+02 0.262E-02 -.189E-02 0.311E-02 -.225E+01 0.222E+03 0.127E+04 0.259E+01 -.261E+03 -.131E+04 -.345E+00 0.393E+02 0.368E+02 -.300E-02 -.740E-02 0.317E-02 0.600E+01 -.185E+03 0.829E+02 -.744E+01 0.221E+03 -.118E+03 0.144E+01 -.362E+02 0.349E+02 0.439E-03 0.226E-02 0.629E-02 0.564E+02 0.110E+03 0.500E+03 -.619E+02 -.124E+03 -.470E+03 0.545E+01 0.140E+02 -.298E+02 -.137E-02 0.389E-02 -.584E-02 0.600E+01 -.185E+03 0.829E+02 -.744E+01 0.221E+03 -.118E+03 0.144E+01 -.362E+02 0.349E+02 0.267E-03 0.114E-02 0.608E-02 0.564E+02 0.110E+03 0.500E+03 -.619E+02 -.124E+03 -.470E+03 0.545E+01 0.140E+02 -.298E+02 -.339E-02 -.310E-02 0.627E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.479E+01 0.158E-02 -.705E-03 0.571E-02 -.245E+03 -.947E+02 0.103E+04 0.280E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.701E+01 -.140E-02 -.283E-02 -.128E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.173E+03 0.257E+03 0.331E+02 0.273E+02 0.479E+01 0.149E-02 -.716E-03 0.506E-02 -.245E+03 -.947E+02 0.103E+04 0.280E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.701E+01 0.405E-02 0.350E-02 0.154E-02 -.204E+02 -.219E+02 0.228E+03 0.124E+02 0.233E+02 -.267E+03 0.807E+01 -.139E+01 0.390E+02 -.211E-02 -.234E-02 0.438E-02 0.242E+02 0.377E+02 0.582E+03 -.176E+02 -.486E+02 -.555E+03 -.656E+01 0.109E+02 -.266E+02 -.121E-02 0.406E-02 -.692E-03 -.204E+02 -.219E+02 0.228E+03 0.124E+02 0.233E+02 -.267E+03 0.807E+01 -.139E+01 0.390E+02 -.259E-02 -.466E-02 0.552E-02 0.242E+02 0.377E+02 0.582E+03 -.176E+02 -.486E+02 -.555E+03 -.656E+01 0.109E+02 -.266E+02 0.372E-02 -.597E-02 -.267E-02 -.344E+02 0.297E+02 0.629E+02 0.719E+02 -.420E+02 -.454E+02 -.374E+02 0.123E+02 -.175E+02 -.481E-02 0.557E-02 0.157E-03 0.514E+02 -.578E+02 0.779E+03 -.772E+02 0.688E+02 -.771E+03 0.259E+02 -.109E+02 -.763E+01 0.813E-03 -.579E-02 0.541E-02 -.344E+02 0.297E+02 0.629E+02 0.719E+02 -.420E+02 -.454E+02 -.374E+02 0.123E+02 -.175E+02 -.519E-02 0.771E-02 -.336E-03 0.514E+02 -.578E+02 0.779E+03 -.772E+02 0.688E+02 -.771E+03 0.259E+02 -.109E+02 -.763E+01 0.462E-02 0.819E-02 0.434E-02 0.483E+02 -.245E+02 0.189E+03 -.689E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.281E+02 -.136E-02 -.744E-03 0.770E-02 -.516E+02 -.698E+01 0.505E+03 0.365E+02 -.837E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 0.195E-03 -.487E-03 -.161E-02 0.483E+02 -.245E+02 0.189E+03 -.689E+02 0.399E+02 -.161E+03 0.206E+02 -.154E+02 -.281E+02 -.133E-02 -.242E-02 0.274E-02 -.516E+02 -.697E+01 0.505E+03 0.365E+02 -.837E+01 -.480E+03 0.151E+02 0.154E+02 -.246E+02 0.339E-02 -.152E-02 0.437E-02 0.837E+01 -.235E+01 -.748E+03 -.250E+02 0.364E+01 0.775E+03 0.166E+02 -.126E+01 -.270E+02 -.339E-02 0.164E-02 0.965E-04 0.827E+01 0.390E+01 -.108E+04 -.250E+02 0.164E+02 0.110E+04 0.167E+02 -.203E+02 -.270E+02 0.257E-02 0.170E-02 -.202E-02 0.837E+01 -.235E+01 -.748E+03 -.250E+02 0.364E+01 0.775E+03 0.166E+02 -.126E+01 -.270E+02 -.341E-02 0.146E-02 0.189E-03 0.827E+01 0.390E+01 -.108E+04 -.250E+02 0.164E+02 0.110E+04 0.167E+02 -.203E+02 -.270E+02 0.256E-02 0.166E-02 -.211E-02 0.556E+01 0.292E+01 -.811E+03 0.861E+01 -.989E+00 0.839E+03 -.142E+02 -.192E+01 -.280E+02 0.285E-02 0.938E-03 0.602E-03 -.289E+02 0.163E+02 -.105E+04 0.657E+02 -.870E+01 0.106E+04 -.368E+02 -.759E+01 -.700E+01 0.452E-02 -.102E-02 -.280E-02 0.556E+01 0.292E+01 -.811E+03 0.861E+01 -.989E+00 0.839E+03 -.142E+02 -.192E+01 -.280E+02 0.284E-02 0.111E-02 0.518E-03 -.289E+02 0.163E+02 -.105E+04 0.657E+02 -.870E+01 0.106E+04 -.368E+02 -.759E+01 -.700E+01 0.451E-02 -.997E-03 -.272E-02 -.115E+02 -.414E+02 -.109E+04 0.247E+02 0.493E+02 0.105E+04 -.131E+02 -.789E+01 0.381E+02 -.571E-03 -.440E-03 -.165E-02 0.778E+01 -.345E+01 -.432E+03 -.727E+01 0.125E+02 0.459E+03 -.505E+00 -.901E+01 -.272E+02 0.550E-02 0.155E-02 0.355E-02 -.115E+02 -.414E+02 -.109E+04 0.247E+02 0.493E+02 0.105E+04 -.131E+02 -.789E+01 0.381E+02 -.573E-03 -.398E-03 -.166E-02 0.778E+01 -.345E+01 -.432E+03 -.727E+01 0.125E+02 0.459E+03 -.505E+00 -.901E+01 -.272E+02 0.543E-02 0.180E-02 0.394E-02 0.146E+02 -.432E+02 -.293E+02 -.171E+02 0.486E+02 0.351E+02 0.251E+01 -.540E+01 -.572E+01 -.128E-04 -.404E-04 0.820E-03 0.253E+01 0.165E+02 0.173E+03 -.666E+00 -.196E+02 -.178E+03 -.189E+01 0.303E+01 0.487E+01 -.993E-03 0.114E-02 0.589E-03 0.146E+02 -.432E+02 -.293E+02 -.171E+02 0.486E+02 0.351E+02 0.251E+01 -.540E+01 -.572E+01 -.423E-04 -.194E-03 0.103E-02 0.253E+01 0.165E+02 0.173E+03 -.666E+00 -.196E+02 -.178E+03 -.189E+01 0.303E+01 0.487E+01 0.882E-03 -.138E-02 -.868E-03 -.458E+02 0.326E+02 -.314E+01 0.514E+02 -.375E+02 0.655E+01 -.561E+01 0.491E+01 -.340E+01 -.284E-05 0.935E-04 0.783E-03 0.369E+02 -.221E+02 0.128E+03 -.418E+02 0.271E+02 -.130E+03 0.483E+01 -.498E+01 0.186E+01 -.406E-03 0.113E-02 -.570E-03 -.458E+02 0.326E+02 -.314E+01 0.514E+02 -.375E+02 0.655E+01 -.561E+01 0.491E+01 -.340E+01 -.867E-04 -.268E-03 0.863E-03 0.369E+02 -.221E+02 0.128E+03 -.418E+02 0.271E+02 -.130E+03 0.483E+01 -.498E+01 0.186E+01 0.138E-03 -.851E-03 0.387E-03 0.530E+02 0.461E+02 0.574E+02 -.588E+02 -.510E+02 -.608E+02 0.575E+01 0.492E+01 0.339E+01 -.413E-03 0.321E-04 0.549E-03 -.378E+02 -.219E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.669E+00 -.365E-03 -.786E-03 0.681E-03 0.530E+02 0.461E+02 0.574E+02 -.588E+02 -.510E+02 -.608E+02 0.575E+01 0.492E+01 0.339E+01 -.489E-03 0.510E-03 0.537E-03 -.378E+02 -.219E+02 0.116E+03 0.442E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.669E+00 0.779E-03 0.118E-02 -.352E-03 0.332E+02 -.630E+02 0.113E+02 -.365E+02 0.705E+02 -.109E+02 0.323E+01 -.757E+01 -.292E+00 -.810E-04 -.148E-03 0.783E-03 -.121E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.197E+03 -.891E+00 0.590E+01 0.453E+01 -.282E-03 -.186E-02 -.234E-03 0.332E+02 -.630E+02 0.113E+02 -.365E+02 0.705E+02 -.109E+02 0.323E+01 -.757E+01 -.292E+00 -.144E-03 0.116E-03 0.483E-03 -.121E+02 0.267E+02 0.192E+03 0.130E+02 -.326E+02 -.197E+03 -.891E+00 0.590E+01 0.453E+01 0.714E-03 0.171E-02 -.104E-03 -.673E+02 -.758E+01 0.639E+02 0.749E+02 0.747E+01 -.660E+02 -.759E+01 0.951E-01 0.209E+01 0.528E-04 0.154E-03 0.115E-02 -.251E+01 -.309E+01 0.158E+03 -.345E+00 0.362E+01 -.163E+03 0.287E+01 -.530E+00 0.458E+01 -.920E-03 0.713E-04 -.134E-02 -.673E+02 -.758E+01 0.639E+02 0.749E+02 0.747E+01 -.660E+02 -.759E+01 0.951E-01 0.209E+01 -.174E-03 -.189E-03 0.202E-03 -.251E+01 -.309E+01 0.158E+03 -.345E+00 0.362E+01 -.163E+03 0.287E+01 -.530E+00 0.458E+01 0.783E-03 -.149E-03 0.837E-03 0.304E+02 0.344E+02 0.827E+02 -.328E+02 -.389E+02 -.867E+02 0.242E+01 0.450E+01 0.401E+01 -.182E-03 -.238E-03 0.110E-02 -.607E+02 -.386E+02 0.107E+03 0.675E+02 0.429E+02 -.109E+03 -.677E+01 -.422E+01 0.120E+01 0.152E-03 -.181E-03 -.132E-03 0.304E+02 0.344E+02 0.827E+02 -.328E+02 -.389E+02 -.867E+02 0.242E+01 0.450E+01 0.401E+01 -.403E-04 -.149E-03 -.232E-03 -.607E+02 -.386E+02 0.107E+03 0.675E+02 0.429E+02 -.109E+03 -.677E+01 -.422E+01 0.120E+01 0.294E-03 0.116E-03 0.559E-03 0.481E+01 -.172E+02 -.463E+02 -.609E+01 0.211E+02 0.411E+02 0.129E+01 -.397E+01 0.521E+01 -.105E-03 -.229E-04 0.430E-03 0.154E+02 0.679E+02 -.157E+03 -.162E+02 -.755E+02 0.156E+03 0.806E+00 0.758E+01 0.167E+01 0.177E-04 -.122E-03 -.231E-03 0.481E+01 -.172E+02 -.463E+02 -.609E+01 0.211E+02 0.411E+02 0.129E+01 -.397E+01 0.521E+01 -.108E-03 -.577E-04 0.472E-03 0.154E+02 0.679E+02 -.157E+03 -.162E+02 -.755E+02 0.156E+03 0.806E+00 0.758E+01 0.167E+01 0.168E-04 -.120E-03 -.250E-03 -.481E+02 0.145E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.598E+01 0.386E+01 0.169E+01 -.100E-03 0.429E-04 0.979E-04 -.496E+02 -.143E+02 -.138E+03 0.555E+02 0.163E+02 0.135E+03 -.582E+01 -.200E+01 0.382E+01 0.527E-04 0.462E-04 -.167E-03 -.481E+02 0.145E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.598E+01 0.386E+01 0.169E+01 -.103E-03 0.221E-05 0.105E-03 -.496E+02 -.143E+02 -.138E+03 0.555E+02 0.163E+02 0.135E+03 -.582E+01 -.200E+01 0.382E+01 0.507E-04 0.339E-04 -.184E-03 0.418E+02 0.192E+02 -.111E+03 -.473E+02 -.232E+02 0.109E+03 0.552E+01 0.394E+01 0.159E+01 -.857E-04 -.165E-03 0.135E-03 0.710E+02 -.285E+02 -.212E+03 -.782E+02 0.315E+02 0.215E+03 0.717E+01 -.300E+01 -.309E+01 -.980E-04 0.390E-04 -.166E-03 0.418E+02 0.192E+02 -.111E+03 -.473E+02 -.232E+02 0.109E+03 0.552E+01 0.394E+01 0.159E+01 -.867E-04 -.130E-03 0.129E-03 0.710E+02 -.285E+02 -.212E+03 -.782E+02 0.315E+02 0.215E+03 0.717E+01 -.300E+01 -.309E+01 -.982E-04 0.436E-04 -.157E-03 -.345E+01 -.188E+02 -.528E+02 0.454E+01 0.229E+02 0.474E+02 -.110E+01 -.413E+01 0.541E+01 0.192E-03 0.773E-04 0.407E-03 0.712E+01 0.485E+02 -.131E+03 -.889E+01 -.544E+02 0.127E+03 0.176E+01 0.592E+01 0.384E+01 0.106E-03 -.533E-04 -.325E-03 -.345E+01 -.188E+02 -.528E+02 0.454E+01 0.229E+02 0.474E+02 -.110E+01 -.413E+01 0.541E+01 0.188E-03 0.112E-03 0.365E-03 0.712E+01 0.485E+02 -.131E+03 -.889E+01 -.544E+02 0.127E+03 0.176E+01 0.592E+01 0.384E+01 0.104E-03 -.569E-04 -.306E-03 0.625E+02 -.437E+02 -.223E+03 -.686E+02 0.478E+02 0.227E+03 0.617E+01 -.420E+01 -.385E+01 -.108E-03 -.119E-03 -.122E-03 0.386E+02 0.417E+01 -.471E+01 -.452E+02 -.502E+01 0.155E+00 0.655E+01 0.834E+00 0.454E+01 -.476E-04 -.132E-03 0.613E-03 0.625E+02 -.437E+02 -.223E+03 -.686E+02 0.478E+02 0.227E+03 0.617E+01 -.420E+01 -.385E+01 -.108E-03 -.116E-03 -.123E-03 0.386E+02 0.417E+01 -.471E+01 -.452E+02 -.502E+01 0.155E+00 0.655E+01 0.834E+00 0.454E+01 -.623E-04 -.747E-04 0.702E-03 -.388E+02 0.472E+02 -.239E+03 0.426E+02 -.524E+02 0.244E+03 -.386E+01 0.524E+01 -.530E+01 0.588E-05 -.655E-05 -.119E-03 -.324E+02 0.183E+02 -.111E+02 0.387E+02 -.207E+02 0.718E+01 -.630E+01 0.231E+01 0.385E+01 0.609E-05 0.198E-03 0.911E-03 -.388E+02 0.472E+02 -.239E+03 0.426E+02 -.524E+02 0.244E+03 -.386E+01 0.524E+01 -.530E+01 0.611E-05 -.102E-04 -.120E-03 -.324E+02 0.183E+02 -.111E+02 0.387E+02 -.207E+02 0.718E+01 -.630E+01 0.231E+01 0.385E+01 0.899E-05 0.155E-03 0.805E-03 ----------------------------------------------------------------------------------------------- 0.156E+02 0.430E+02 0.954E+02 -.554E-12 0.249E-13 0.482E-11 -.156E+02 -.429E+02 -.955E+02 0.248E-02 -.112E-01 0.910E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13599 -0.11033 15.12361 -0.022231 0.001363 0.019917 3.46925 4.83997 15.12361 -0.022231 0.001363 0.019917 6.90117 9.10950 21.19376 -0.016817 -0.005593 -0.012380 3.29594 4.15921 21.19376 -0.016817 -0.005593 -0.012380 3.15456 8.13981 18.86589 -0.025203 0.019076 0.015373 3.85142 1.63725 12.59799 0.017177 0.005878 -0.007924 6.75979 3.18951 18.86589 -0.025203 0.019076 0.015373 0.24619 6.58754 12.59799 0.017177 0.005878 -0.007924 0.79579 2.37908 18.70519 -0.008821 0.024052 0.016763 6.39964 7.59983 12.38875 -0.019283 -0.016506 -0.000198 4.40103 7.32937 18.70519 -0.008821 0.024052 0.016763 2.79441 2.64953 12.38875 -0.019283 -0.016506 -0.000198 3.22183 8.79805 20.27242 -0.000626 -0.021898 0.003551 3.85895 0.56554 11.63411 -0.006300 -0.017180 0.011306 6.82706 3.84776 20.27242 -0.000626 -0.021898 0.003551 0.25372 5.51584 11.63411 -0.006300 -0.017180 0.011306 3.05006 9.18045 17.86887 -0.004120 -0.017858 0.035144 3.62569 1.02007 14.02852 -0.016018 0.005965 -0.015763 6.65529 4.23016 17.86887 -0.004120 -0.017858 0.035144 0.02045 5.97037 14.02852 -0.016018 0.005965 -0.015763 1.99053 7.21207 18.88852 0.037711 0.001046 0.008735 5.18938 2.34156 12.69067 0.011130 -0.010628 0.026056 5.59576 2.26177 18.88852 0.037711 0.001046 0.008735 1.58415 7.29185 12.69067 0.011130 -0.010628 0.026056 1.28019 0.77137 16.40015 -0.007478 -0.005360 0.024583 5.37632 8.89303 14.32123 0.030732 0.023223 0.019205 4.88543 5.72167 16.40015 -0.007478 -0.005360 0.024583 1.77108 3.94274 14.32123 0.030732 0.023223 0.019205 2.06117 4.99084 16.82694 0.014119 0.014627 -0.001566 4.85141 4.75911 13.72207 0.041737 0.001043 -0.019726 5.66641 0.04054 16.82694 0.014119 0.014627 -0.001566 1.24617 9.70940 13.72207 0.041737 0.001043 -0.019726 0.54284 7.81219 15.83476 -0.012579 -0.000032 0.006148 6.61995 1.92616 14.73080 -0.007282 0.022423 -0.037379 4.14807 2.86190 15.83476 -0.012579 -0.000032 0.006148 3.01472 6.87646 14.73080 -0.007282 0.022423 -0.037379 1.17284 0.61111 20.57192 -0.027592 0.009390 0.005606 1.30102 7.93763 21.93188 0.018490 -0.011601 -0.012886 4.77808 5.56140 20.57192 -0.027592 0.009390 0.005606 4.90626 2.98734 21.93188 0.018490 -0.011601 -0.012886 1.68296 5.41353 20.78025 0.025327 0.008182 -0.002654 1.99564 2.72107 22.07555 0.027727 0.044130 0.011859 5.28819 0.46324 20.78025 0.025327 0.008182 -0.002654 5.60087 7.67137 22.07555 0.027727 0.044130 0.011859 3.41175 5.05661 23.14622 0.010841 0.018365 -0.010573 3.22665 3.22929 19.43326 0.004492 0.017654 0.001793 7.01699 0.10631 23.14622 0.010841 0.018365 -0.010573 6.83189 8.17959 19.43326 0.004492 0.017654 0.001793 0.99210 1.39522 17.09288 0.001778 0.002660 0.000479 5.70612 8.38128 13.48471 -0.014250 -0.016362 -0.017147 4.59733 6.34552 17.09288 0.001778 0.002660 0.000479 2.10088 3.43098 13.48471 -0.014250 -0.016362 -0.017147 1.94391 0.19391 16.82886 0.003855 -0.024729 -0.011434 4.70757 9.59330 14.04859 -0.013859 -0.014821 -0.010366 5.54915 5.14421 16.82886 0.003855 -0.024729 -0.011434 1.10234 4.64301 14.04859 -0.013859 -0.014821 -0.010366 1.36726 4.42916 16.42627 -0.004361 0.014587 0.004227 5.72816 5.23042 13.80939 -0.001319 0.007642 0.008441 4.97250 9.37945 16.42627 -0.004361 0.014587 0.004227 2.12293 0.28013 13.80939 -0.001319 0.007642 0.008441 1.65878 5.88342 16.85067 -0.006760 -0.002193 -0.018095 4.98523 3.96741 13.13049 -0.007895 -0.025594 -0.009352 5.26401 0.93313 16.85067 -0.006760 -0.002193 -0.018095 1.38000 8.91771 13.13049 -0.007895 -0.025594 -0.009352 1.49486 7.79684 15.56747 0.003082 -0.005853 -0.000017 6.06370 2.04375 13.84665 0.004872 -0.011338 0.019388 5.10010 2.84654 15.56747 0.003082 -0.005853 -0.000017 2.45847 6.99404 13.84665 0.004872 -0.011338 0.019388 0.18297 7.10286 15.18604 -0.006011 0.015697 -0.014878 0.23248 2.44186 14.57579 -0.000704 -0.007420 -0.000226 3.78821 2.15257 15.18604 -0.006011 0.015697 -0.014878 3.83772 7.39215 14.57579 -0.000704 -0.007420 -0.000226 0.98440 1.21463 19.77325 -0.010199 -0.025402 0.010234 1.20676 6.97728 21.70790 0.001463 0.024968 -0.023218 4.58963 6.16493 19.77325 -0.010199 -0.025402 0.010234 4.81200 2.02698 21.70790 0.001463 0.024968 -0.023218 1.98857 0.08207 20.32997 0.010856 0.005568 0.019705 2.10435 8.20200 21.38996 -0.009869 0.004411 -0.009379 5.59381 5.03236 20.32997 0.010856 0.005568 0.019705 5.70958 3.25170 21.38996 -0.009869 0.004411 -0.009379 0.88437 4.84417 20.53590 0.008270 -0.009945 0.002300 1.15519 3.06177 22.42502 -0.013007 -0.003489 -0.015211 4.48961 -0.10612 20.53590 0.008270 -0.009945 0.002300 4.76043 8.01206 22.42502 -0.013007 -0.003489 -0.015211 1.83779 6.02049 19.98240 0.010198 -0.016381 -0.001857 1.73194 1.91136 21.54331 0.000007 0.003661 -0.022177 5.44302 1.07020 19.98240 0.010198 -0.016381 -0.001857 5.33717 6.86165 21.54331 0.000007 0.003661 -0.022177 2.69867 5.52540 23.61337 0.001957 -0.016951 -0.010798 2.42624 3.12185 18.86944 -0.018712 0.001627 0.007182 6.30390 0.57510 23.61337 0.001957 -0.016951 -0.010798 6.03148 8.07215 18.86944 -0.018712 0.001627 0.007182 0.23358 -0.49419 23.78379 -0.013521 0.009022 -0.004057 0.42473 7.88195 18.93507 0.008997 -0.019126 0.011268 3.83882 4.45611 23.78379 -0.013521 0.009022 -0.004057 4.02997 2.93166 18.93507 0.008997 -0.019126 0.011268 ----------------------------------------------------------------------------------- total drift: 0.004073 0.001657 -0.003798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5879696583 eV energy without entropy= -504.5736687280 energy(sigma->0) = -504.58081919 d Force = 0.1464830E-02[ 0.106E-02, 0.187E-02] d Energy = 0.1473968E-02-0.914E-05 d Force =-0.9291402E+01[-0.928E+01,-0.930E+01] d Ewald =-0.9291402E+01 0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001474 1 .order -0.001465 -0.001873 -0.001057 (g-gl).g = 0.588E-02 g.g = 0.587E-02 gl.gl = 0.755E-02 g(Force) = 0.587E-02 g(Stress)= 0.000E+00 ortho =-0.163E-04 gamma = 0.77870 trial = 0.31991 opt step = 0.73402 (harmonic = 0.73402) maximal distance =0.00571468 next E = -504.588644 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3071081E-02 (-0.1006373E+00) number of electron 320.0000005 magnetization augmentation part 24.2839327 magnetization free energy = -0.499362356875E+03 energy without entropy= -0.499349003389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2359073E-02 (-0.2172400E-02) number of electron 320.0000005 magnetization augmentation part 24.2707786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7166 0.7166 free energy = -0.499364715948E+03 energy without entropy= -0.499347653462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9263686E-03 (-0.1608378E-03) number of electron 320.0000005 magnetization augmentation part 24.2984772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.0823 0.2315 free energy = -0.499365642316E+03 energy without entropy= -0.499357719195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1433073E-02 (-0.5422056E-04) number of electron 320.0000005 magnetization augmentation part 24.2826536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.9086 0.9905 0.2368 free energy = -0.499364209243E+03 energy without entropy= -0.499350503452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7427955E-04 (-0.9469856E-04) number of electron 320.0000005 magnetization augmentation part 24.2794171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 2.0523 0.9945 0.2561 0.2561 free energy = -0.499364283522E+03 energy without entropy= -0.499349649873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6703063E-04 (-0.7598970E-04) number of electron 320.0000005 magnetization augmentation part 24.2799235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9062 2.2027 0.9299 0.9299 0.2342 0.2342 free energy = -0.499364216492E+03 energy without entropy= -0.499349666005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1002099E-04 (-0.3625673E-05) number of electron 320.0000005 magnetization augmentation part 24.2814144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 2.3108 1.0671 1.0671 0.8713 0.2346 0.2346 free energy = -0.499364206471E+03 energy without entropy= -0.499350110449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2424822E-06 (-0.4018543E-06) number of electron 320.0000005 magnetization augmentation part 24.2814144 magnetization free energy = -0.499364206713E+03 energy without entropy= -0.499350061951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5456 2 -41.5456 3 -44.5553 4 -44.5553 5 -99.8341 6 -96.0069 7 -99.8341 8 -96.0069 9 -79.6122 10 -75.6956 11 -79.6122 12 -75.6956 13 -79.8368 14 -75.3088 15 -79.8368 16 -75.3087 17 -79.1734 18 -76.1484 19 -79.1734 20 -76.1483 21 -79.5102 22 -75.9434 23 -79.5102 24 -75.9433 25 -78.3455 26 -77.0359 27 -78.3455 28 -77.0359 29 -78.6115 30 -76.5528 31 -78.6115 32 -76.5528 33 -77.4940 34 -77.3433 35 -77.4940 36 -77.3432 37 -80.5357 38 -80.6046 39 -80.5357 40 -80.6046 41 -80.4536 42 -80.8021 43 -80.4536 44 -80.8021 45 -81.7272 46 -79.7988 47 -81.7272 48 -79.7988 49 -42.2593 50 -39.5227 51 -42.2593 52 -39.5227 53 -42.0798 54 -40.1930 55 -42.0798 56 -40.1930 57 -42.3428 58 -39.8059 59 -42.3428 60 -39.8058 61 -42.3495 62 -39.7337 63 -42.3495 64 -39.7337 65 -41.2005 66 -39.5946 67 -41.2005 68 -39.5947 69 -40.1909 70 -41.0904 71 -40.1909 72 -41.0904 73 -43.3241 74 -44.1224 75 -43.3241 76 -44.1224 77 -43.7850 78 -43.8079 79 -43.7850 80 -43.8079 81 -43.4818 82 -44.9131 83 -43.4818 84 -44.9131 85 -43.3774 86 -43.8033 87 -43.3774 88 -43.8033 89 -45.6002 90 -43.1930 91 -45.6002 92 -43.1930 93 -45.4596 94 -43.0642 95 -45.4596 96 -43.0642 E-fermi : -1.8301 XC(G=0): -4.3208 alpha+bet : -3.1374 Fermi energy: -1.8300749313 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2638 2.00000 2 -28.2468 2.00000 3 -26.3955 2.00000 4 -26.3886 2.00000 5 -25.5957 2.00000 6 -25.5508 2.00000 7 -25.3683 2.00000 8 -25.3385 2.00000 9 -25.1854 2.00000 10 -25.0136 2.00000 11 -24.9048 2.00000 12 -24.8927 2.00000 13 -24.4631 2.00000 14 -24.4570 2.00000 15 -24.4181 2.00000 16 -24.3979 2.00000 17 -24.1231 2.00000 18 -24.1084 2.00000 19 -24.0867 2.00000 20 -24.0675 2.00000 21 -23.9257 2.00000 22 -23.8075 2.00000 23 -23.3626 2.00000 24 -23.3489 2.00000 25 -23.0976 2.00000 26 -23.0824 2.00000 27 -22.1732 2.00000 28 -22.1684 2.00000 29 -21.8058 2.00000 30 -21.8042 2.00000 31 -21.5726 2.00000 32 -21.4859 2.00000 33 -21.2327 2.00000 34 -21.1411 2.00000 35 -20.3373 2.00000 36 -20.3018 2.00000 37 -20.2642 2.00000 38 -20.2272 2.00000 39 -20.1070 2.00000 40 -20.0222 2.00000 41 -14.6118 2.00000 42 -14.3103 2.00000 43 -14.2933 2.00000 44 -14.1817 2.00000 45 -13.6184 2.00000 46 -13.4587 2.00000 47 -13.2782 2.00000 48 -13.2033 2.00000 49 -13.1203 2.00000 50 -12.8182 2.00000 51 -12.7707 2.00000 52 -12.6361 2.00000 53 -12.5407 2.00000 54 -12.4756 2.00000 55 -11.8634 2.00000 56 -11.6896 2.00000 57 -11.5323 2.00000 58 -11.4295 2.00000 59 -11.3683 2.00000 60 -11.3260 2.00000 61 -11.2775 2.00000 62 -11.1608 2.00000 63 -11.0850 2.00000 64 -10.9637 2.00000 65 -10.8192 2.00000 66 -10.7381 2.00000 67 -10.6009 2.00000 68 -10.5640 2.00000 69 -10.4189 2.00000 70 -10.3084 2.00000 71 -10.1852 2.00000 72 -10.0573 2.00000 73 -10.0001 2.00000 74 -9.9451 2.00000 75 -9.9271 2.00000 76 -9.9011 2.00000 77 -9.8580 2.00000 78 -9.7575 2.00000 79 -9.6406 2.00000 80 -9.5765 2.00000 81 -9.5605 2.00000 82 -9.4859 2.00000 83 -9.4165 2.00000 84 -9.3880 2.00000 85 -9.1435 2.00000 86 -8.6636 2.00000 87 -8.6469 2.00000 88 -8.4832 2.00000 89 -8.4762 2.00000 90 -8.3695 2.00000 91 -8.3201 2.00000 92 -8.2689 2.00000 93 -8.2171 2.00000 94 -8.1710 2.00000 95 -8.1388 2.00000 96 -8.1150 2.00000 97 -7.9805 2.00000 98 -7.9648 2.00000 99 -7.8804 2.00000 100 -7.7885 2.00000 101 -7.7779 2.00000 102 -7.7530 2.00000 103 -7.7051 2.00000 104 -7.6972 2.00000 105 -7.6250 2.00000 106 -7.6231 2.00000 107 -7.6194 2.00000 108 -7.5457 2.00000 109 -7.5350 2.00000 110 -7.4843 2.00000 111 -7.4668 2.00000 112 -7.4460 2.00000 113 -7.4335 2.00000 114 -7.2240 2.00000 115 -7.0925 2.00000 116 -6.9344 2.00000 117 -6.7702 2.00000 118 -6.7421 2.00000 119 -6.7003 2.00000 120 -6.6824 2.00000 121 -6.6274 2.00000 122 -6.5892 2.00000 123 -6.5178 2.00000 124 -6.4190 2.00000 125 -6.2511 2.00000 126 -6.0737 2.00000 127 -6.0162 2.00000 128 -5.9543 2.00000 129 -5.8929 2.00000 130 -5.8925 2.00000 131 -5.8491 2.00000 132 -5.7667 2.00000 133 -5.4220 2.00000 134 -5.3399 2.00000 135 -5.2387 2.00000 136 -5.2042 2.00000 137 -5.0003 2.00000 138 -4.9403 2.00000 139 -4.8586 2.00000 140 -4.7103 2.00000 141 -4.5342 2.00000 142 -4.4361 2.00000 143 -4.3884 2.00000 144 -4.3010 2.00000 145 -4.2189 2.00000 146 -4.1593 2.00000 147 -3.9253 2.00000 148 -3.8944 2.00000 149 -3.7718 2.00000 150 -3.7685 2.00000 151 -3.6733 2.00000 152 -3.6701 2.00000 153 -3.4695 2.00000 154 -3.3987 2.00000 155 -2.4705 2.00000 156 -2.3907 2.00000 157 -2.2064 2.00000 158 -2.1153 2.00000 159 -1.9095 1.97528 160 -1.8777 1.82240 161 -1.8189 0.75283 162 -0.5990 0.00000 163 -0.0927 0.00000 164 -0.0421 0.00000 165 0.6383 0.00000 166 1.0048 0.00000 167 1.4504 0.00000 168 1.5458 0.00000 169 1.7259 0.00000 170 1.8395 0.00000 171 2.0392 0.00000 172 2.1731 0.00000 173 2.4149 0.00000 174 2.4734 0.00000 175 2.6621 0.00000 176 2.6839 0.00000 177 2.7988 0.00000 178 2.8889 0.00000 179 2.9824 0.00000 180 3.0760 0.00000 181 3.0806 0.00000 182 3.1866 0.00000 183 3.1974 0.00000 184 3.3374 0.00000 185 3.3743 0.00000 186 3.5003 0.00000 187 3.5140 0.00000 188 3.6083 0.00000 189 3.6385 0.00000 190 3.8027 0.00000 191 3.8028 0.00000 192 4.0138 0.00000 193 4.0322 0.00000 194 4.1512 0.00000 195 4.1983 0.00000 196 4.2395 0.00000 197 4.3085 0.00000 198 4.3778 0.00000 199 4.4977 0.00000 200 4.5535 0.00000 201 4.6241 0.00000 202 4.7217 0.00000 203 4.9176 0.00000 204 4.9186 0.00000 205 4.9815 0.00000 206 5.0487 0.00000 207 5.1111 0.00000 208 5.2208 0.00000 209 5.3350 0.00000 210 5.3434 0.00000 211 5.3781 0.00000 212 5.4091 0.00000 213 5.4777 0.00000 214 5.6017 0.00000 215 5.6056 0.00000 216 5.6368 0.00000 217 5.7141 0.00000 218 5.7250 0.00000 219 5.7812 0.00000 220 5.8575 0.00000 221 5.8576 0.00000 222 5.9461 0.00000 223 5.9548 0.00000 224 6.0003 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2574 2.00000 2 -28.2488 2.00000 3 -26.3937 2.00000 4 -26.3902 2.00000 5 -25.5850 2.00000 6 -25.5626 2.00000 7 -25.3633 2.00000 8 -25.3484 2.00000 9 -25.1443 2.00000 10 -25.0545 2.00000 11 -24.9166 2.00000 12 -24.9096 2.00000 13 -24.5112 2.00000 14 -24.5033 2.00000 15 -24.4124 2.00000 16 -24.4023 2.00000 17 -24.1591 2.00000 18 -24.1537 2.00000 19 -23.9993 2.00000 20 -23.9759 2.00000 21 -23.8768 2.00000 22 -23.8057 2.00000 23 -23.3628 2.00000 24 -23.3559 2.00000 25 -23.0922 2.00000 26 -23.0843 2.00000 27 -22.1697 2.00000 28 -22.1670 2.00000 29 -21.8314 2.00000 30 -21.8302 2.00000 31 -21.5300 2.00000 32 -21.4854 2.00000 33 -21.2050 2.00000 34 -21.1624 2.00000 35 -20.3178 2.00000 36 -20.2992 2.00000 37 -20.2753 2.00000 38 -20.2574 2.00000 39 -20.0779 2.00000 40 -20.0360 2.00000 41 -14.5905 2.00000 42 -14.4078 2.00000 43 -14.3039 2.00000 44 -14.2970 2.00000 45 -13.6107 2.00000 46 -13.5178 2.00000 47 -13.2752 2.00000 48 -13.2226 2.00000 49 -12.9562 2.00000 50 -12.9490 2.00000 51 -12.8533 2.00000 52 -12.7430 2.00000 53 -12.5078 2.00000 54 -12.3414 2.00000 55 -11.8150 2.00000 56 -11.7691 2.00000 57 -11.4700 2.00000 58 -11.4399 2.00000 59 -11.2407 2.00000 60 -11.2095 2.00000 61 -11.1512 2.00000 62 -11.1159 2.00000 63 -11.0164 2.00000 64 -10.9235 2.00000 65 -10.8103 2.00000 66 -10.7077 2.00000 67 -10.6371 2.00000 68 -10.5776 2.00000 69 -10.4446 2.00000 70 -10.3882 2.00000 71 -10.1312 2.00000 72 -10.0301 2.00000 73 -9.9857 2.00000 74 -9.9459 2.00000 75 -9.9211 2.00000 76 -9.8850 2.00000 77 -9.7830 2.00000 78 -9.7647 2.00000 79 -9.7153 2.00000 80 -9.6647 2.00000 81 -9.5267 2.00000 82 -9.4453 2.00000 83 -9.4324 2.00000 84 -9.3473 2.00000 85 -9.1123 2.00000 86 -8.8242 2.00000 87 -8.6099 2.00000 88 -8.4984 2.00000 89 -8.4722 2.00000 90 -8.3906 2.00000 91 -8.3365 2.00000 92 -8.2970 2.00000 93 -8.1891 2.00000 94 -8.1750 2.00000 95 -8.0846 2.00000 96 -8.0626 2.00000 97 -7.9453 2.00000 98 -7.9409 2.00000 99 -7.9182 2.00000 100 -7.8955 2.00000 101 -7.8243 2.00000 102 -7.8121 2.00000 103 -7.7587 2.00000 104 -7.7176 2.00000 105 -7.6925 2.00000 106 -7.5876 2.00000 107 -7.5874 2.00000 108 -7.5502 2.00000 109 -7.5135 2.00000 110 -7.5096 2.00000 111 -7.4483 2.00000 112 -7.4400 2.00000 113 -7.3913 2.00000 114 -7.3382 2.00000 115 -7.0040 2.00000 116 -6.9694 2.00000 117 -6.7720 2.00000 118 -6.7509 2.00000 119 -6.6792 2.00000 120 -6.6497 2.00000 121 -6.6447 2.00000 122 -6.6098 2.00000 123 -6.3960 2.00000 124 -6.3817 2.00000 125 -6.2154 2.00000 126 -6.1143 2.00000 127 -6.0812 2.00000 128 -6.0619 2.00000 129 -5.8913 2.00000 130 -5.8888 2.00000 131 -5.8707 2.00000 132 -5.8656 2.00000 133 -5.4528 2.00000 134 -5.3926 2.00000 135 -5.2207 2.00000 136 -5.1902 2.00000 137 -4.9862 2.00000 138 -4.9611 2.00000 139 -4.8487 2.00000 140 -4.7789 2.00000 141 -4.5003 2.00000 142 -4.4635 2.00000 143 -4.3328 2.00000 144 -4.2930 2.00000 145 -4.2300 2.00000 146 -4.2180 2.00000 147 -3.9165 2.00000 148 -3.9151 2.00000 149 -3.7611 2.00000 150 -3.7473 2.00000 151 -3.6890 2.00000 152 -3.6843 2.00000 153 -3.4422 2.00000 154 -3.4055 2.00000 155 -2.4419 2.00000 156 -2.4029 2.00000 157 -2.1800 2.00000 158 -2.1354 2.00000 159 -1.9077 1.97192 160 -1.8920 1.91993 161 -1.4766 0.00000 162 -0.7220 0.00000 163 -0.0487 0.00000 164 0.2288 0.00000 165 0.4155 0.00000 166 0.8896 0.00000 167 1.1105 0.00000 168 1.4944 0.00000 169 1.5818 0.00000 170 1.8517 0.00000 171 2.1377 0.00000 172 2.3248 0.00000 173 2.4075 0.00000 174 2.5346 0.00000 175 2.6598 0.00000 176 2.7247 0.00000 177 2.8377 0.00000 178 2.8901 0.00000 179 3.1008 0.00000 180 3.1588 0.00000 181 3.2392 0.00000 182 3.2873 0.00000 183 3.3392 0.00000 184 3.3553 0.00000 185 3.3894 0.00000 186 3.4093 0.00000 187 3.5475 0.00000 188 3.6549 0.00000 189 3.7888 0.00000 190 3.8306 0.00000 191 3.8433 0.00000 192 3.9293 0.00000 193 4.0499 0.00000 194 4.1102 0.00000 195 4.1539 0.00000 196 4.3535 0.00000 197 4.4786 0.00000 198 4.4855 0.00000 199 4.5388 0.00000 200 4.5960 0.00000 201 4.6588 0.00000 202 4.7372 0.00000 203 4.7855 0.00000 204 4.8412 0.00000 205 4.8609 0.00000 206 5.0069 0.00000 207 5.0367 0.00000 208 5.1735 0.00000 209 5.1789 0.00000 210 5.2731 0.00000 211 5.3793 0.00000 212 5.4182 0.00000 213 5.4674 0.00000 214 5.4963 0.00000 215 5.5628 0.00000 216 5.6095 0.00000 217 5.6730 0.00000 218 5.7818 0.00000 219 5.8099 0.00000 220 5.8113 0.00000 221 5.9065 0.00000 222 5.9112 0.00000 223 5.9784 0.00000 224 6.0954 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2553 2.00000 2 -28.2553 2.00000 3 -26.3921 2.00000 4 -26.3921 2.00000 5 -25.5703 2.00000 6 -25.5703 2.00000 7 -25.3769 2.00000 8 -25.3769 2.00000 9 -25.0601 2.00000 10 -25.0601 2.00000 11 -24.9204 2.00000 12 -24.9204 2.00000 13 -24.4605 2.00000 14 -24.4605 2.00000 15 -24.4081 2.00000 16 -24.4081 2.00000 17 -24.1201 2.00000 18 -24.1201 2.00000 19 -24.0766 2.00000 20 -24.0766 2.00000 21 -23.8585 2.00000 22 -23.8585 2.00000 23 -23.3560 2.00000 24 -23.3560 2.00000 25 -23.0907 2.00000 26 -23.0907 2.00000 27 -22.1710 2.00000 28 -22.1710 2.00000 29 -21.8058 2.00000 30 -21.8058 2.00000 31 -21.5276 2.00000 32 -21.5276 2.00000 33 -21.1906 2.00000 34 -21.1906 2.00000 35 -20.3156 2.00000 36 -20.3156 2.00000 37 -20.2460 2.00000 38 -20.2460 2.00000 39 -20.0651 2.00000 40 -20.0651 2.00000 41 -14.4527 2.00000 42 -14.4527 2.00000 43 -14.3011 2.00000 44 -14.3011 2.00000 45 -13.3725 2.00000 46 -13.3725 2.00000 47 -13.3016 2.00000 48 -13.3016 2.00000 49 -12.9992 2.00000 50 -12.9992 2.00000 51 -12.7219 2.00000 52 -12.7219 2.00000 53 -12.5794 2.00000 54 -12.5794 2.00000 55 -11.6599 2.00000 56 -11.6599 2.00000 57 -11.5092 2.00000 58 -11.5092 2.00000 59 -11.3265 2.00000 60 -11.3265 2.00000 61 -11.2170 2.00000 62 -11.2170 2.00000 63 -11.0322 2.00000 64 -11.0322 2.00000 65 -10.7624 2.00000 66 -10.7624 2.00000 67 -10.5956 2.00000 68 -10.5956 2.00000 69 -10.5182 2.00000 70 -10.5182 2.00000 71 -10.0763 2.00000 72 -10.0763 2.00000 73 -9.9728 2.00000 74 -9.9728 2.00000 75 -9.8706 2.00000 76 -9.8706 2.00000 77 -9.6706 2.00000 78 -9.6706 2.00000 79 -9.6332 2.00000 80 -9.6332 2.00000 81 -9.5644 2.00000 82 -9.5644 2.00000 83 -9.4572 2.00000 84 -9.4572 2.00000 85 -8.9601 2.00000 86 -8.9601 2.00000 87 -8.5188 2.00000 88 -8.5188 2.00000 89 -8.4007 2.00000 90 -8.4007 2.00000 91 -8.2863 2.00000 92 -8.2863 2.00000 93 -8.2370 2.00000 94 -8.2370 2.00000 95 -8.0803 2.00000 96 -8.0803 2.00000 97 -7.9653 2.00000 98 -7.9653 2.00000 99 -7.8456 2.00000 100 -7.8456 2.00000 101 -7.7836 2.00000 102 -7.7836 2.00000 103 -7.6446 2.00000 104 -7.6446 2.00000 105 -7.6036 2.00000 106 -7.6036 2.00000 107 -7.5519 2.00000 108 -7.5519 2.00000 109 -7.5298 2.00000 110 -7.5298 2.00000 111 -7.5033 2.00000 112 -7.5033 2.00000 113 -7.3421 2.00000 114 -7.3421 2.00000 115 -7.0633 2.00000 116 -7.0633 2.00000 117 -6.8209 2.00000 118 -6.8209 2.00000 119 -6.6455 2.00000 120 -6.6455 2.00000 121 -6.6153 2.00000 122 -6.6153 2.00000 123 -6.4282 2.00000 124 -6.4282 2.00000 125 -6.1174 2.00000 126 -6.1174 2.00000 127 -6.0155 2.00000 128 -6.0155 2.00000 129 -5.8995 2.00000 130 -5.8995 2.00000 131 -5.8072 2.00000 132 -5.8072 2.00000 133 -5.3634 2.00000 134 -5.3634 2.00000 135 -5.2298 2.00000 136 -5.2298 2.00000 137 -4.9700 2.00000 138 -4.9700 2.00000 139 -4.7716 2.00000 140 -4.7716 2.00000 141 -4.4769 2.00000 142 -4.4769 2.00000 143 -4.3383 2.00000 144 -4.3383 2.00000 145 -4.2261 2.00000 146 -4.2261 2.00000 147 -3.9115 2.00000 148 -3.9115 2.00000 149 -3.7420 2.00000 150 -3.7420 2.00000 151 -3.7038 2.00000 152 -3.7038 2.00000 153 -3.4286 2.00000 154 -3.4286 2.00000 155 -2.4249 2.00000 156 -2.4249 2.00000 157 -2.1608 2.00000 158 -2.1608 2.00000 159 -1.8969 1.94131 160 -1.8969 1.94129 161 -1.4199 0.00000 162 -1.4199 0.00000 163 0.3001 0.00000 164 0.3001 0.00000 165 1.0691 0.00000 166 1.0691 0.00000 167 1.1264 0.00000 168 1.1264 0.00000 169 1.6376 0.00000 170 1.6376 0.00000 171 1.9618 0.00000 172 1.9618 0.00000 173 2.4326 0.00000 174 2.4326 0.00000 175 2.7662 0.00000 176 2.7662 0.00000 177 2.9278 0.00000 178 2.9278 0.00000 179 3.1335 0.00000 180 3.1335 0.00000 181 3.1891 0.00000 182 3.1891 0.00000 183 3.2879 0.00000 184 3.2879 0.00000 185 3.4001 0.00000 186 3.4001 0.00000 187 3.6155 0.00000 188 3.6155 0.00000 189 3.7250 0.00000 190 3.7250 0.00000 191 3.9580 0.00000 192 3.9580 0.00000 193 4.2344 0.00000 194 4.2344 0.00000 195 4.2897 0.00000 196 4.2898 0.00000 197 4.4023 0.00000 198 4.4023 0.00000 199 4.4433 0.00000 200 4.4433 0.00000 201 4.7117 0.00000 202 4.7118 0.00000 203 4.7818 0.00000 204 4.7819 0.00000 205 4.9382 0.00000 206 4.9382 0.00000 207 5.0140 0.00000 208 5.0140 0.00000 209 5.1071 0.00000 210 5.1071 0.00000 211 5.3029 0.00000 212 5.3029 0.00000 213 5.4318 0.00000 214 5.4319 0.00000 215 5.6309 0.00000 216 5.6309 0.00000 217 5.6919 0.00000 218 5.6919 0.00000 219 5.7118 0.00000 220 5.7118 0.00000 221 5.8543 0.00000 222 5.8543 0.00000 223 5.9266 0.00000 224 5.9266 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2520 2.00000 3 -26.3922 2.00000 4 -26.3916 2.00000 5 -25.5805 2.00000 6 -25.5551 2.00000 7 -25.3830 2.00000 8 -25.3807 2.00000 9 -25.0612 2.00000 10 -25.0479 2.00000 11 -24.9608 2.00000 12 -24.9078 2.00000 13 -24.5162 2.00000 14 -24.5120 2.00000 15 -24.4078 2.00000 16 -24.4069 2.00000 17 -24.1608 2.00000 18 -24.1527 2.00000 19 -24.0091 2.00000 20 -23.9542 2.00000 21 -23.8776 2.00000 22 -23.8100 2.00000 23 -23.3592 2.00000 24 -23.3591 2.00000 25 -23.0955 2.00000 26 -23.0815 2.00000 27 -22.1687 2.00000 28 -22.1681 2.00000 29 -21.8383 2.00000 30 -21.8276 2.00000 31 -21.5209 2.00000 32 -21.4826 2.00000 33 -21.2155 2.00000 34 -21.1594 2.00000 35 -20.3170 2.00000 36 -20.3033 2.00000 37 -20.2726 2.00000 38 -20.2581 2.00000 39 -20.0768 2.00000 40 -20.0357 2.00000 41 -14.5476 2.00000 42 -14.4854 2.00000 43 -14.3062 2.00000 44 -14.2957 2.00000 45 -13.5317 2.00000 46 -13.3847 2.00000 47 -13.2982 2.00000 48 -13.2672 2.00000 49 -13.0430 2.00000 50 -13.0080 2.00000 51 -12.8322 2.00000 52 -12.7675 2.00000 53 -12.5383 2.00000 54 -12.3804 2.00000 55 -11.6804 2.00000 56 -11.6112 2.00000 57 -11.5108 2.00000 58 -11.5086 2.00000 59 -11.3136 2.00000 60 -11.2080 2.00000 61 -11.1502 2.00000 62 -11.1103 2.00000 63 -10.9678 2.00000 64 -10.9567 2.00000 65 -10.8056 2.00000 66 -10.7217 2.00000 67 -10.6808 2.00000 68 -10.5737 2.00000 69 -10.4651 2.00000 70 -10.4273 2.00000 71 -10.0478 2.00000 72 -10.0252 2.00000 73 -9.9638 2.00000 74 -9.9384 2.00000 75 -9.9109 2.00000 76 -9.8976 2.00000 77 -9.7936 2.00000 78 -9.7074 2.00000 79 -9.7024 2.00000 80 -9.5918 2.00000 81 -9.5847 2.00000 82 -9.4955 2.00000 83 -9.4316 2.00000 84 -9.3761 2.00000 85 -9.0280 2.00000 86 -9.0274 2.00000 87 -8.6067 2.00000 88 -8.4971 2.00000 89 -8.4266 2.00000 90 -8.4037 2.00000 91 -8.3850 2.00000 92 -8.2909 2.00000 93 -8.1634 2.00000 94 -8.1416 2.00000 95 -8.1250 2.00000 96 -8.0363 2.00000 97 -7.9863 2.00000 98 -7.9551 2.00000 99 -7.9118 2.00000 100 -7.8895 2.00000 101 -7.7956 2.00000 102 -7.7555 2.00000 103 -7.6881 2.00000 104 -7.6815 2.00000 105 -7.6300 2.00000 106 -7.6112 2.00000 107 -7.5585 2.00000 108 -7.5522 2.00000 109 -7.5216 2.00000 110 -7.4954 2.00000 111 -7.4635 2.00000 112 -7.4416 2.00000 113 -7.3973 2.00000 114 -7.3382 2.00000 115 -7.1120 2.00000 116 -7.0458 2.00000 117 -6.8581 2.00000 118 -6.7628 2.00000 119 -6.6514 2.00000 120 -6.6396 2.00000 121 -6.6191 2.00000 122 -6.5586 2.00000 123 -6.4500 2.00000 124 -6.2715 2.00000 125 -6.1927 2.00000 126 -6.1478 2.00000 127 -6.1183 2.00000 128 -6.0733 2.00000 129 -5.9068 2.00000 130 -5.8936 2.00000 131 -5.8674 2.00000 132 -5.8506 2.00000 133 -5.4792 2.00000 134 -5.3506 2.00000 135 -5.1989 2.00000 136 -5.1879 2.00000 137 -4.9719 2.00000 138 -4.9592 2.00000 139 -4.8417 2.00000 140 -4.8114 2.00000 141 -4.5088 2.00000 142 -4.4463 2.00000 143 -4.3534 2.00000 144 -4.2982 2.00000 145 -4.2272 2.00000 146 -4.2024 2.00000 147 -3.9235 2.00000 148 -3.9044 2.00000 149 -3.7821 2.00000 150 -3.7301 2.00000 151 -3.7144 2.00000 152 -3.6807 2.00000 153 -3.4285 2.00000 154 -3.4067 2.00000 155 -2.4600 2.00000 156 -2.3959 2.00000 157 -2.1808 2.00000 158 -2.1266 2.00000 159 -1.8983 1.94642 160 -1.8980 1.94517 161 -1.1720 0.00000 162 -1.1109 0.00000 163 -0.1528 0.00000 164 0.0195 0.00000 165 0.7612 0.00000 166 0.9745 0.00000 167 1.3125 0.00000 168 1.5775 0.00000 169 1.7713 0.00000 170 1.8699 0.00000 171 2.0031 0.00000 172 2.0583 0.00000 173 2.5172 0.00000 174 2.5230 0.00000 175 2.5967 0.00000 176 2.7430 0.00000 177 2.8046 0.00000 178 2.8617 0.00000 179 3.0200 0.00000 180 3.0573 0.00000 181 3.2184 0.00000 182 3.2622 0.00000 183 3.2992 0.00000 184 3.3646 0.00000 185 3.4058 0.00000 186 3.4260 0.00000 187 3.5713 0.00000 188 3.6185 0.00000 189 3.6813 0.00000 190 3.7439 0.00000 191 3.8615 0.00000 192 3.8810 0.00000 193 4.0583 0.00000 194 4.2021 0.00000 195 4.3023 0.00000 196 4.3119 0.00000 197 4.4132 0.00000 198 4.4847 0.00000 199 4.5433 0.00000 200 4.5522 0.00000 201 4.7114 0.00000 202 4.7957 0.00000 203 4.8232 0.00000 204 4.9164 0.00000 205 4.9754 0.00000 206 5.0166 0.00000 207 5.0480 0.00000 208 5.1155 0.00000 209 5.2443 0.00000 210 5.2706 0.00000 211 5.3502 0.00000 212 5.3708 0.00000 213 5.4959 0.00000 214 5.4972 0.00000 215 5.5495 0.00000 216 5.6038 0.00000 217 5.6480 0.00000 218 5.6692 0.00000 219 5.7525 0.00000 220 5.8001 0.00000 221 5.8155 0.00000 222 5.8876 0.00000 223 5.9405 0.00000 224 5.9659 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.917 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.351 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.005 -0.040 0.025 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.004 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289284 Edisp (eV): -5.22447 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78799.67161 78994.49077-85503.08313 -317.05443 560.29154 106.05626 Hartree 83620.57901 83876.75821-77921.41778 -124.98436 263.46107 86.95940 E(xc) -1469.96281 -1470.19402 -1472.72324 -1.05340 1.58878 0.17522 Local ************************159084.01968 393.35299 -750.63956 -195.69021 n-local -844.16610 -837.94404 -852.52792 -1.99728 1.98634 0.67339 augment 206.66519 210.77004 218.43674 3.10076 -4.81433 0.28493 Kinetic 6062.14063 6107.11305 6236.98871 48.35514 -70.93523 1.79529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67982 -6.73506 -5.83748 0.03008 0.15925 -0.06614 ------------------------------------------------------------------------------------- Total 2.21127 -3.35683 -3.40577 -0.25051 1.09785 0.18815 in kB 1.90878 -2.89762 -2.93987 -0.21624 0.94767 0.16241 external pressure = -1.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.376E+01 -.540E+00 0.148E+03 -.292E+01 0.747E+00 -.149E+03 -.889E+00 -.216E+00 0.137E+01 0.988E-04 0.505E-04 -.205E-03 0.376E+01 -.540E+00 0.148E+03 -.292E+01 0.747E+00 -.149E+03 -.889E+00 -.216E+00 0.137E+01 0.100E-03 0.661E-04 -.202E-03 0.334E+01 -.254E+01 -.279E+03 -.357E+01 0.200E+01 0.278E+03 0.209E+00 0.544E+00 0.129E+01 0.351E-04 -.995E-05 -.836E-03 0.334E+01 -.254E+01 -.279E+03 -.357E+01 0.200E+01 0.278E+03 0.209E+00 0.544E+00 0.129E+01 0.351E-04 -.105E-04 -.836E-03 -.557E+01 -.115E+02 -.289E+03 0.443E+01 0.131E+02 0.284E+03 0.110E+01 -.158E+01 0.543E+01 0.666E-04 0.323E-03 0.142E-02 0.460E+01 0.614E+01 0.993E+03 -.609E+01 -.861E+01 -.999E+03 0.148E+01 0.254E+01 0.630E+01 -.927E-03 -.226E-02 -.326E-02 -.557E+01 -.115E+02 -.289E+03 0.443E+01 0.131E+02 0.284E+03 0.110E+01 -.158E+01 0.543E+01 0.646E-04 0.320E-03 0.142E-02 0.460E+01 0.614E+01 0.993E+03 -.609E+01 -.861E+01 -.999E+03 0.148E+01 0.254E+01 0.630E+01 -.752E-03 -.202E-02 -.340E-02 -.186E+03 0.107E+03 -.204E+03 0.221E+03 -.129E+03 0.195E+03 -.353E+02 0.212E+02 0.847E+01 0.169E-02 -.684E-03 0.204E-02 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.191E+03 -.112E+04 0.317E+02 -.290E+02 0.150E+02 -.312E-02 -.299E-02 -.318E-02 -.186E+03 0.107E+03 -.204E+03 0.221E+03 -.129E+03 0.195E+03 -.353E+02 0.212E+02 0.847E+01 0.169E-02 -.684E-03 0.203E-02 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.191E+03 -.112E+04 0.317E+02 -.290E+02 0.150E+02 -.378E-02 -.313E-02 -.303E-02 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.858E+03 -.353E+01 -.129E+02 -.317E+02 0.182E-02 -.939E-03 0.851E-05 -.226E+01 0.222E+03 0.127E+04 0.256E+01 -.261E+03 -.131E+04 -.296E+00 0.393E+02 0.368E+02 -.175E-02 -.940E-03 0.161E-02 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.858E+03 -.353E+01 -.129E+02 -.317E+02 0.182E-02 -.940E-03 0.797E-05 -.226E+01 0.222E+03 0.127E+04 0.256E+01 -.261E+03 -.131E+04 -.296E+00 0.393E+02 0.368E+02 -.129E-02 -.324E-03 0.551E-03 0.609E+01 -.185E+03 0.827E+02 -.756E+01 0.221E+03 -.118E+03 0.146E+01 -.363E+02 0.350E+02 0.151E-03 0.144E-02 0.319E-02 0.563E+02 0.110E+03 0.499E+03 -.618E+02 -.124E+03 -.470E+03 0.545E+01 0.140E+02 -.298E+02 -.119E-02 0.789E-03 -.292E-02 0.609E+01 -.185E+03 0.827E+02 -.756E+01 0.221E+03 -.118E+03 0.146E+01 -.363E+02 0.350E+02 0.146E-03 0.144E-02 0.319E-02 0.563E+02 0.110E+03 0.499E+03 -.618E+02 -.124E+03 -.470E+03 0.545E+01 0.140E+02 -.298E+02 -.105E-02 0.873E-03 -.330E-02 0.175E+03 0.146E+03 -.262E+03 -.208E+03 -.173E+03 0.257E+03 0.330E+02 0.273E+02 0.481E+01 0.138E-02 -.828E-06 0.240E-02 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.703E+01 -.531E-03 -.459E-03 -.271E-02 0.175E+03 0.146E+03 -.262E+03 -.208E+03 -.173E+03 0.257E+03 0.330E+02 0.273E+02 0.481E+01 0.139E-02 -.649E-05 0.239E-02 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.703E+01 -.699E-03 -.808E-03 -.320E-02 -.204E+02 -.220E+02 0.228E+03 0.123E+02 0.234E+02 -.267E+03 0.808E+01 -.139E+01 0.390E+02 -.129E-02 -.241E-02 0.245E-02 0.241E+02 0.377E+02 0.582E+03 -.175E+02 -.487E+02 -.556E+03 -.661E+01 0.110E+02 -.266E+02 0.866E-03 -.529E-03 -.371E-02 -.204E+02 -.220E+02 0.228E+03 0.123E+02 0.234E+02 -.267E+03 0.808E+01 -.139E+01 0.390E+02 -.128E-02 -.240E-02 0.242E-02 0.241E+02 0.377E+02 0.582E+03 -.175E+02 -.487E+02 -.556E+03 -.661E+01 0.110E+02 -.266E+02 0.845E-03 -.435E-03 -.366E-02 -.344E+02 0.297E+02 0.631E+02 0.719E+02 -.419E+02 -.455E+02 -.374E+02 0.122E+02 -.176E+02 -.397E-02 0.471E-02 -.147E-02 0.515E+02 -.576E+02 0.779E+03 -.772E+02 0.684E+02 -.771E+03 0.258E+02 -.109E+02 -.766E+01 0.190E-02 0.278E-03 0.709E-03 -.344E+02 0.297E+02 0.631E+02 0.719E+02 -.419E+02 -.455E+02 -.374E+02 0.122E+02 -.176E+02 -.399E-02 0.472E-02 -.148E-02 0.515E+02 -.576E+02 0.779E+03 -.772E+02 0.684E+02 -.771E+03 0.258E+02 -.109E+02 -.766E+01 0.193E-02 0.256E-03 0.610E-03 0.484E+02 -.245E+02 0.188E+03 -.691E+02 0.398E+02 -.160E+03 0.206E+02 -.153E+02 -.281E+02 -.923E-03 -.140E-02 0.183E-02 -.516E+02 -.711E+01 0.505E+03 0.364E+02 -.821E+01 -.480E+03 0.152E+02 0.153E+02 -.245E+02 0.689E-03 -.741E-03 -.120E-02 0.484E+02 -.245E+02 0.188E+03 -.691E+02 0.398E+02 -.160E+03 0.206E+02 -.153E+02 -.281E+02 -.898E-03 -.136E-02 0.183E-02 -.516E+02 -.711E+01 0.505E+03 0.364E+02 -.821E+01 -.480E+03 0.152E+02 0.153E+02 -.245E+02 0.721E-03 -.703E-03 -.132E-02 0.820E+01 -.234E+01 -.748E+03 -.248E+02 0.364E+01 0.775E+03 0.166E+02 -.130E+01 -.270E+02 -.208E-02 0.939E-03 -.235E-02 0.820E+01 0.392E+01 -.108E+04 -.249E+02 0.163E+02 0.110E+04 0.167E+02 -.202E+02 -.271E+02 0.165E-02 0.148E-02 -.401E-02 0.820E+01 -.234E+01 -.748E+03 -.248E+02 0.364E+01 0.775E+03 0.166E+02 -.130E+01 -.270E+02 -.208E-02 0.936E-03 -.235E-02 0.820E+01 0.392E+01 -.108E+04 -.249E+02 0.163E+02 0.110E+04 0.167E+02 -.202E+02 -.271E+02 0.165E-02 0.148E-02 -.401E-02 0.564E+01 0.286E+01 -.811E+03 0.854E+01 -.860E+00 0.839E+03 -.142E+02 -.197E+01 -.279E+02 0.188E-02 0.408E-03 -.210E-02 -.289E+02 0.166E+02 -.105E+04 0.658E+02 -.903E+01 0.106E+04 -.368E+02 -.750E+01 -.716E+01 0.349E-02 -.800E-03 -.440E-02 0.564E+01 0.286E+01 -.811E+03 0.854E+01 -.860E+00 0.839E+03 -.142E+02 -.197E+01 -.279E+02 0.188E-02 0.410E-03 -.210E-02 -.289E+02 0.166E+02 -.105E+04 0.658E+02 -.903E+01 0.106E+04 -.368E+02 -.750E+01 -.716E+01 0.349E-02 -.800E-03 -.440E-02 -.117E+02 -.414E+02 -.109E+04 0.250E+02 0.493E+02 0.105E+04 -.132E+02 -.790E+01 0.380E+02 -.119E-03 -.654E-03 -.306E-02 0.802E+01 -.351E+01 -.432E+03 -.758E+01 0.126E+02 0.459E+03 -.479E+00 -.908E+01 -.271E+02 0.382E-02 0.118E-02 0.102E-02 -.117E+02 -.414E+02 -.109E+04 0.250E+02 0.493E+02 0.105E+04 -.132E+02 -.790E+01 0.380E+02 -.120E-03 -.653E-03 -.306E-02 0.802E+01 -.351E+01 -.432E+03 -.758E+01 0.126E+02 0.459E+03 -.479E+00 -.908E+01 -.271E+02 0.382E-02 0.119E-02 0.102E-02 0.147E+02 -.430E+02 -.293E+02 -.171E+02 0.484E+02 0.350E+02 0.251E+01 -.538E+01 -.571E+01 -.375E-05 -.423E-04 0.530E-03 0.252E+01 0.164E+02 0.173E+03 -.660E+00 -.195E+02 -.178E+03 -.189E+01 0.302E+01 0.486E+01 0.895E-04 -.119E-03 -.629E-03 0.147E+02 -.430E+02 -.293E+02 -.171E+02 0.484E+02 0.350E+02 0.251E+01 -.538E+01 -.571E+01 -.265E-05 -.410E-04 0.527E-03 0.252E+01 0.164E+02 0.173E+03 -.660E+00 -.195E+02 -.178E+03 -.189E+01 0.302E+01 0.486E+01 0.814E-04 -.114E-03 -.617E-03 -.458E+02 0.325E+02 -.318E+01 0.515E+02 -.374E+02 0.658E+01 -.562E+01 0.490E+01 -.340E+01 0.607E-04 -.104E-03 0.450E-03 0.370E+02 -.222E+02 0.128E+03 -.419E+02 0.272E+02 -.130E+03 0.485E+01 -.500E+01 0.187E+01 -.100E-03 0.161E-03 -.524E-03 -.458E+02 0.325E+02 -.318E+01 0.515E+02 -.374E+02 0.658E+01 -.562E+01 0.490E+01 -.340E+01 0.625E-04 -.103E-03 0.447E-03 0.370E+02 -.222E+02 0.128E+03 -.419E+02 0.272E+02 -.130E+03 0.485E+01 -.500E+01 0.187E+01 -.126E-03 0.201E-03 -.525E-03 0.529E+02 0.464E+02 0.572E+02 -.587E+02 -.513E+02 -.606E+02 0.574E+01 0.495E+01 0.337E+01 -.337E-03 0.240E-03 0.173E-03 -.377E+02 -.219E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.668E+00 0.216E-03 0.150E-03 -.340E-03 0.529E+02 0.464E+02 0.572E+02 -.587E+02 -.513E+02 -.606E+02 0.574E+01 0.495E+01 0.337E+01 -.338E-03 0.237E-03 0.174E-03 -.377E+02 -.219E+02 0.116E+03 0.441E+02 0.255E+02 -.115E+03 -.638E+01 -.355E+01 -.668E+00 0.188E-03 0.132E-03 -.352E-03 0.334E+02 -.630E+02 0.116E+02 -.367E+02 0.706E+02 -.113E+02 0.326E+01 -.759E+01 -.266E+00 -.937E-04 -.828E-04 0.203E-03 -.120E+02 0.266E+02 0.192E+03 0.129E+02 -.325E+02 -.197E+03 -.883E+00 0.588E+01 0.452E+01 0.102E-03 -.194E-03 -.557E-03 0.334E+02 -.630E+02 0.116E+02 -.367E+02 0.706E+02 -.113E+02 0.326E+01 -.759E+01 -.266E+00 -.930E-04 -.810E-04 0.205E-03 -.120E+02 0.266E+02 0.192E+03 0.129E+02 -.325E+02 -.197E+03 -.883E+00 0.588E+01 0.452E+01 0.991E-04 -.201E-03 -.573E-03 -.673E+02 -.767E+01 0.641E+02 0.750E+02 0.756E+01 -.662E+02 -.761E+01 0.853E-01 0.211E+01 0.968E-05 -.437E-04 0.119E-03 -.264E+01 -.307E+01 0.158E+03 -.191E+00 0.359E+01 -.163E+03 0.286E+01 -.527E+00 0.455E+01 -.148E-03 -.407E-04 -.599E-03 -.673E+02 -.767E+01 0.641E+02 0.750E+02 0.756E+01 -.662E+02 -.761E+01 0.853E-01 0.211E+01 0.187E-04 -.384E-04 0.117E-03 -.264E+01 -.307E+01 0.158E+03 -.191E+00 0.359E+01 -.163E+03 0.286E+01 -.527E+00 0.455E+01 -.143E-03 -.453E-04 -.617E-03 0.304E+02 0.343E+02 0.826E+02 -.328E+02 -.388E+02 -.866E+02 0.242E+01 0.449E+01 0.400E+01 -.865E-04 -.239E-03 -.176E-03 -.608E+02 -.386E+02 0.107E+03 0.675E+02 0.429E+02 -.109E+03 -.678E+01 -.423E+01 0.121E+01 0.296E-04 -.710E-04 -.199E-03 0.304E+02 0.343E+02 0.826E+02 -.328E+02 -.388E+02 -.866E+02 0.242E+01 0.449E+01 0.400E+01 -.817E-04 -.224E-03 -.162E-03 -.608E+02 -.386E+02 0.107E+03 0.675E+02 0.429E+02 -.109E+03 -.678E+01 -.423E+01 0.121E+01 0.183E-04 -.826E-04 -.203E-03 0.477E+01 -.172E+02 -.463E+02 -.605E+01 0.211E+02 0.411E+02 0.128E+01 -.397E+01 0.521E+01 -.321E-04 -.673E-04 0.193E-04 0.154E+02 0.678E+02 -.157E+03 -.162E+02 -.754E+02 0.155E+03 0.808E+00 0.757E+01 0.169E+01 -.214E-04 0.530E-05 -.557E-03 0.477E+01 -.172E+02 -.463E+02 -.605E+01 0.211E+02 0.411E+02 0.128E+01 -.397E+01 0.521E+01 -.317E-04 -.677E-04 0.194E-04 0.154E+02 0.678E+02 -.157E+03 -.162E+02 -.754E+02 0.155E+03 0.808E+00 0.757E+01 0.169E+01 -.214E-04 0.539E-05 -.558E-03 -.481E+02 0.145E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.705E-04 0.227E-04 -.307E-03 -.495E+02 -.143E+02 -.138E+03 0.553E+02 0.163E+02 0.135E+03 -.581E+01 -.200E+01 0.382E+01 -.839E-05 0.684E-04 -.528E-03 -.481E+02 0.145E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.705E-04 0.224E-04 -.307E-03 -.495E+02 -.143E+02 -.138E+03 0.553E+02 0.163E+02 0.135E+03 -.581E+01 -.200E+01 0.382E+01 -.834E-05 0.683E-04 -.528E-03 0.418E+02 0.191E+02 -.111E+03 -.473E+02 -.230E+02 0.109E+03 0.551E+01 0.393E+01 0.158E+01 -.100E-03 -.137E-03 -.293E-03 0.710E+02 -.287E+02 -.212E+03 -.782E+02 0.317E+02 0.215E+03 0.717E+01 -.303E+01 -.306E+01 -.720E-06 0.132E-04 -.459E-03 0.418E+02 0.191E+02 -.111E+03 -.473E+02 -.230E+02 0.109E+03 0.551E+01 0.393E+01 0.158E+01 -.100E-03 -.136E-03 -.293E-03 0.710E+02 -.287E+02 -.212E+03 -.782E+02 0.317E+02 0.215E+03 0.717E+01 -.303E+01 -.306E+01 -.709E-06 0.133E-04 -.459E-03 -.341E+01 -.186E+02 -.527E+02 0.449E+01 0.227E+02 0.473E+02 -.109E+01 -.411E+01 0.540E+01 0.126E-03 0.255E-04 -.317E-04 0.715E+01 0.486E+02 -.131E+03 -.894E+01 -.546E+02 0.127E+03 0.176E+01 0.593E+01 0.385E+01 0.122E-03 0.600E-05 -.613E-03 -.341E+01 -.186E+02 -.527E+02 0.449E+01 0.227E+02 0.473E+02 -.109E+01 -.411E+01 0.540E+01 0.126E-03 0.258E-04 -.324E-04 0.715E+01 0.486E+02 -.131E+03 -.894E+01 -.546E+02 0.127E+03 0.176E+01 0.593E+01 0.385E+01 0.122E-03 0.581E-05 -.613E-03 0.624E+02 -.438E+02 -.223E+03 -.686E+02 0.480E+02 0.227E+03 0.617E+01 -.422E+01 -.386E+01 -.119E-03 -.899E-04 -.164E-03 0.386E+02 0.432E+01 -.488E+01 -.451E+02 -.518E+01 0.348E+00 0.654E+01 0.850E+00 0.451E+01 -.374E-04 -.958E-04 0.257E-03 0.624E+02 -.438E+02 -.223E+03 -.686E+02 0.480E+02 0.227E+03 0.617E+01 -.422E+01 -.386E+01 -.119E-03 -.898E-04 -.164E-03 0.386E+02 0.432E+01 -.488E+01 -.451E+02 -.518E+01 0.348E+00 0.654E+01 0.850E+00 0.451E+01 -.374E-04 -.956E-04 0.256E-03 -.385E+02 0.473E+02 -.239E+03 0.423E+02 -.526E+02 0.244E+03 -.383E+01 0.525E+01 -.528E+01 0.410E-04 -.452E-04 -.141E-03 -.325E+02 0.183E+02 -.111E+02 0.388E+02 -.207E+02 0.716E+01 -.631E+01 0.232E+01 0.385E+01 -.216E-04 0.159E-03 0.381E-03 -.385E+02 0.473E+02 -.239E+03 0.423E+02 -.526E+02 0.244E+03 -.383E+01 0.525E+01 -.528E+01 0.409E-04 -.452E-04 -.141E-03 -.325E+02 0.183E+02 -.111E+02 0.388E+02 -.207E+02 0.716E+01 -.631E+01 0.232E+01 0.385E+01 -.211E-04 0.158E-03 0.382E-03 ----------------------------------------------------------------------------------------------- 0.157E+02 0.426E+02 0.959E+02 -.846E-12 -.217E-12 0.107E-11 -.157E+02 -.426E+02 -.958E+02 0.643E-02 -.683E-02 -.476E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13696 -0.10951 15.12427 -0.019537 -0.004304 0.012164 3.46827 4.84079 15.12427 -0.019537 -0.004304 0.012164 6.90218 9.11098 21.19304 -0.017518 -0.012081 -0.005103 3.29694 4.16069 21.19304 -0.017518 -0.012081 -0.005103 3.15563 8.14111 18.86682 -0.024379 -0.059380 0.013001 3.85105 1.63612 12.59888 -0.020328 0.068834 0.010535 6.76086 3.19082 18.86682 -0.024379 -0.059380 0.013001 0.24581 6.58641 12.59888 -0.020328 0.068834 0.010535 0.79718 2.37962 18.70548 -0.021642 0.042640 0.016080 6.39719 7.59802 12.38877 0.022232 -0.039672 0.003315 4.40242 7.32991 18.70548 -0.021642 0.042640 0.016080 2.79196 2.64772 12.38877 0.022232 -0.039672 0.003315 3.22353 8.79745 20.27349 -0.005721 -0.003591 0.015159 3.85789 0.56395 11.63667 0.005259 -0.041898 -0.017813 6.82876 3.84716 20.27349 -0.005721 -0.003591 0.015159 0.25266 5.51425 11.63667 0.005259 -0.041898 -0.017813 3.05045 9.18144 17.87021 -0.005277 -0.002729 0.028220 3.62516 1.02042 14.02939 -0.012301 0.004361 -0.000337 6.65569 4.23115 17.87021 -0.005277 -0.002729 0.028220 0.01992 5.97072 14.02939 -0.012301 0.004361 -0.000337 1.99197 7.21176 18.88948 0.055678 0.027141 0.006028 5.18893 2.34183 12.69136 -0.007478 -0.020013 0.020460 5.59721 2.26146 18.88948 0.055678 0.027141 0.006028 1.58370 7.29212 12.69136 -0.007478 -0.020013 0.020460 1.27862 0.76973 16.40108 -0.012319 0.018433 0.057039 5.37689 8.89275 14.32052 0.050348 0.003097 0.026913 4.88385 5.72002 16.40108 -0.012319 0.018433 0.057039 1.77166 3.94246 14.32052 0.050348 0.003097 0.026913 2.05869 4.99326 16.82416 0.037910 -0.021512 0.006550 4.85221 4.75864 13.72405 0.040609 -0.019116 -0.032115 5.66392 0.04297 16.82416 0.037910 -0.021512 0.006550 1.24697 9.70893 13.72405 0.040609 -0.019116 -0.032115 0.54218 7.81162 15.83563 -0.044450 -0.010655 0.002523 6.62022 1.92586 14.73069 -0.029403 0.022852 -0.057955 4.14741 2.86132 15.83563 -0.044450 -0.010655 0.002523 3.01498 6.87616 14.73069 -0.029403 0.022852 -0.057955 1.17214 0.61139 20.57197 0.002232 -0.007703 -0.001151 1.30228 7.93826 21.93202 0.027246 -0.011652 -0.027387 4.77738 5.56168 20.57197 0.002232 -0.007703 -0.001151 4.90751 2.98797 21.93202 0.027246 -0.011652 -0.027387 1.68356 5.41385 20.78053 0.011467 0.011271 -0.023424 1.99754 2.72092 22.07527 0.027619 0.073965 0.028393 5.28879 0.46355 20.78053 0.011467 0.011271 -0.023424 5.60278 7.67121 22.07527 0.027619 0.073965 0.028393 3.41182 5.05644 23.14622 0.039375 -0.010800 -0.001840 3.22838 3.23033 19.43341 -0.036366 0.024366 0.005310 7.01705 0.10615 23.14622 0.039375 -0.010800 -0.001840 6.83362 8.18062 19.43341 -0.036366 0.024366 0.005310 0.98956 1.39352 17.09453 0.012894 -0.017598 -0.024194 5.70718 8.38021 13.48411 -0.015746 -0.015896 -0.017500 4.59480 6.34382 17.09453 0.012894 -0.017598 -0.024194 2.10195 3.42992 13.48411 -0.015746 -0.015896 -0.017500 1.94320 0.19326 16.82992 -0.000089 -0.023091 -0.016036 4.70861 9.59206 14.04807 -0.030825 0.000676 -0.018741 5.54844 5.14356 16.82992 -0.000089 -0.023091 -0.016036 1.10338 4.64177 14.04807 -0.030825 0.000676 -0.018741 1.36645 4.42822 16.42572 -0.009370 0.015347 0.000026 5.72878 5.23051 13.81114 -0.004267 0.003714 0.006121 4.97169 9.37852 16.42572 -0.009370 0.015347 0.000026 2.12355 0.28022 13.81114 -0.004267 0.003714 0.006121 1.65522 5.88450 16.84462 -0.026158 0.034609 -0.018297 4.98541 3.96679 13.13138 -0.008735 -0.004367 0.007135 5.26045 0.93421 16.84462 -0.026158 0.034609 -0.018297 1.38018 8.91708 13.13138 -0.008735 -0.004367 0.007135 1.49309 7.79749 15.56654 0.025993 -0.006697 -0.006315 6.06322 2.04378 13.84567 0.013481 -0.014585 0.038988 5.09832 2.84720 15.56654 0.025993 -0.006697 -0.006315 2.45798 6.99408 13.84567 0.013481 -0.014585 0.038988 0.18116 7.10220 15.18658 0.004676 0.027997 -0.006090 0.23250 2.44118 14.57493 0.010017 -0.001506 -0.000800 3.78639 2.15190 15.18658 0.004676 0.027997 -0.006090 3.83774 7.39147 14.57493 0.010017 -0.001506 -0.000800 0.98437 1.21484 19.77325 -0.013650 -0.018953 0.005275 1.20753 6.97857 21.70478 0.000928 0.025230 -0.016666 4.58961 6.16514 19.77325 -0.013650 -0.018953 0.005275 4.81277 2.02828 21.70478 0.000928 0.025230 -0.016666 1.98811 0.08196 20.32965 -0.006903 0.019521 0.028143 2.10550 8.20305 21.38945 -0.020032 0.002171 0.002218 5.59334 5.03225 20.32965 -0.006903 0.019521 0.028143 5.71073 3.25276 21.38945 -0.020032 0.002171 0.002218 0.88388 4.84458 20.53754 0.025364 -0.001297 0.003285 1.15696 3.06499 22.42169 -0.006744 -0.012450 -0.019908 4.48912 -0.10572 20.53754 0.025364 -0.001297 0.003285 4.76219 8.01529 22.42169 -0.006744 -0.012450 -0.019908 1.83846 6.01961 19.98085 0.008460 -0.022759 0.015461 1.73367 1.91220 21.54307 -0.009430 -0.013987 -0.031728 5.44369 1.06931 19.98085 0.008460 -0.022759 0.015461 5.33891 6.86249 21.54307 -0.009430 -0.013987 -0.031728 2.69994 5.52641 23.61300 -0.015834 -0.004545 -0.001204 2.42678 3.12049 18.87077 -0.000800 0.002022 0.015475 6.30517 0.57612 23.61300 -0.015834 -0.004545 -0.001204 6.03201 8.07079 18.87077 -0.000800 0.002022 0.015475 0.23097 -0.49707 23.78383 -0.023669 0.025601 -0.021972 0.42627 7.88343 18.93600 0.027183 -0.031017 -0.007239 3.83621 4.45322 23.78383 -0.023669 0.025601 -0.021972 4.03151 2.93313 18.93600 0.027183 -0.031017 -0.007239 ----------------------------------------------------------------------------------- total drift: 0.002074 -0.000030 0.001468 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5886766338 eV energy without entropy= -504.5745318715 energy(sigma->0) = -504.58160425 d Force = 0.6943534E-03[ 0.209E-04, 0.137E-02] d Energy = 0.7069754E-03-0.126E-04 d Force =-0.1200828E+02[-0.120E+02,-0.120E+02] d Ewald =-0.1200828E+02 0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1101172E-02 (-0.6082035E-01) number of electron 320.0000007 magnetization augmentation part 24.2833279 magnetization free energy = -0.499363105298E+03 energy without entropy= -0.499349458341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1267087E-02 (-0.1259583E-02) number of electron 320.0000007 magnetization augmentation part 24.2764290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7830 0.7830 free energy = -0.499364372386E+03 energy without entropy= -0.499348756682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4157938E-03 (-0.5840572E-04) number of electron 320.0000007 magnetization augmentation part 24.2933658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6256 1.0037 0.2474 free energy = -0.499364788179E+03 energy without entropy= -0.499354711784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5861842E-03 (-0.2688235E-04) number of electron 320.0000007 magnetization augmentation part 24.2811756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 2.0599 0.9956 0.2255 free energy = -0.499364201995E+03 energy without entropy= -0.499349889102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1508379E-06 (-0.2036270E-04) number of electron 320.0000007 magnetization augmentation part 24.2818280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 2.1344 0.2260 0.6067 0.9874 free energy = -0.499364202146E+03 energy without entropy= -0.499350059859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4617334E-05 (-0.2060936E-04) number of electron 320.0000007 magnetization augmentation part 24.2818479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 2.2176 0.9780 0.9780 0.2244 0.2503 free energy = -0.499364206763E+03 energy without entropy= -0.499350095322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7392380E-05 (-0.5819299E-05) number of electron 320.0000007 magnetization augmentation part 24.2818479 magnetization free energy = -0.499364199371E+03 energy without entropy= -0.499350142977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5435 2 -41.5435 3 -44.5543 4 -44.5543 5 -99.8355 6 -96.0065 7 -99.8355 8 -96.0062 9 -79.6120 10 -75.6981 11 -79.6120 12 -75.6984 13 -79.8389 14 -75.3019 15 -79.8389 16 -75.3015 17 -79.1742 18 -76.1463 19 -79.1742 20 -76.1463 21 -79.5160 22 -75.9447 23 -79.5160 24 -75.9444 25 -78.3475 26 -77.0338 27 -78.3475 28 -77.0339 29 -78.6109 30 -76.5493 31 -78.6109 32 -76.5493 33 -77.4932 34 -77.3434 35 -77.4932 36 -77.3434 37 -80.5435 38 -80.6027 39 -80.5435 40 -80.6027 41 -80.4554 42 -80.8034 43 -80.4554 44 -80.8034 45 -81.7268 46 -79.8016 47 -81.7268 48 -79.8016 49 -42.2665 50 -39.5149 51 -42.2665 52 -39.5150 53 -42.0809 54 -40.1929 55 -42.0809 56 -40.1929 57 -42.3418 58 -39.8045 59 -42.3418 60 -39.8045 61 -42.3446 62 -39.7309 63 -42.3446 64 -39.7309 65 -41.1965 66 -39.5973 67 -41.1965 68 -39.5973 69 -40.1889 70 -41.0915 71 -40.1889 72 -41.0915 73 -43.3318 74 -44.1242 75 -43.3318 76 -44.1242 77 -43.7927 78 -43.8098 79 -43.7927 80 -43.8098 81 -43.4818 82 -44.9147 83 -43.4818 84 -44.9147 85 -43.3809 86 -43.7993 87 -43.3809 88 -43.7993 89 -45.5982 90 -43.1946 91 -45.5982 92 -43.1946 93 -45.4633 94 -43.0644 95 -45.4633 96 -43.0644 E-fermi : -1.8286 XC(G=0): -4.3274 alpha+bet : -3.1374 Fermi energy: -1.8285502277 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2531 2.00000 3 -26.3964 2.00000 4 -26.3895 2.00000 5 -25.5971 2.00000 6 -25.5517 2.00000 7 -25.3703 2.00000 8 -25.3396 2.00000 9 -25.1897 2.00000 10 -25.0202 2.00000 11 -24.9066 2.00000 12 -24.8965 2.00000 13 -24.4646 2.00000 14 -24.4586 2.00000 15 -24.4170 2.00000 16 -24.3968 2.00000 17 -24.1254 2.00000 18 -24.1094 2.00000 19 -24.0935 2.00000 20 -24.0728 2.00000 21 -23.9301 2.00000 22 -23.8121 2.00000 23 -23.3613 2.00000 24 -23.3476 2.00000 25 -23.1006 2.00000 26 -23.0854 2.00000 27 -22.1710 2.00000 28 -22.1663 2.00000 29 -21.8068 2.00000 30 -21.8055 2.00000 31 -21.5694 2.00000 32 -21.4825 2.00000 33 -21.2298 2.00000 34 -21.1375 2.00000 35 -20.3342 2.00000 36 -20.2942 2.00000 37 -20.2670 2.00000 38 -20.2310 2.00000 39 -20.1035 2.00000 40 -20.0211 2.00000 41 -14.6134 2.00000 42 -14.3094 2.00000 43 -14.2924 2.00000 44 -14.1826 2.00000 45 -13.6217 2.00000 46 -13.4614 2.00000 47 -13.2760 2.00000 48 -13.2012 2.00000 49 -13.1245 2.00000 50 -12.8197 2.00000 51 -12.7729 2.00000 52 -12.6399 2.00000 53 -12.5440 2.00000 54 -12.4785 2.00000 55 -11.8658 2.00000 56 -11.6931 2.00000 57 -11.5349 2.00000 58 -11.4330 2.00000 59 -11.3700 2.00000 60 -11.3276 2.00000 61 -11.2794 2.00000 62 -11.1587 2.00000 63 -11.0827 2.00000 64 -10.9663 2.00000 65 -10.8200 2.00000 66 -10.7395 2.00000 67 -10.6033 2.00000 68 -10.5671 2.00000 69 -10.4194 2.00000 70 -10.3129 2.00000 71 -10.1874 2.00000 72 -10.0576 2.00000 73 -10.0000 2.00000 74 -9.9497 2.00000 75 -9.9295 2.00000 76 -9.9043 2.00000 77 -9.8584 2.00000 78 -9.7556 2.00000 79 -9.6402 2.00000 80 -9.5785 2.00000 81 -9.5628 2.00000 82 -9.4864 2.00000 83 -9.4201 2.00000 84 -9.3887 2.00000 85 -9.1447 2.00000 86 -8.6640 2.00000 87 -8.6495 2.00000 88 -8.4851 2.00000 89 -8.4766 2.00000 90 -8.3699 2.00000 91 -8.3212 2.00000 92 -8.2702 2.00000 93 -8.2194 2.00000 94 -8.1730 2.00000 95 -8.1388 2.00000 96 -8.1161 2.00000 97 -7.9818 2.00000 98 -7.9685 2.00000 99 -7.8826 2.00000 100 -7.7897 2.00000 101 -7.7803 2.00000 102 -7.7539 2.00000 103 -7.7067 2.00000 104 -7.7000 2.00000 105 -7.6275 2.00000 106 -7.6263 2.00000 107 -7.6227 2.00000 108 -7.5491 2.00000 109 -7.5371 2.00000 110 -7.4872 2.00000 111 -7.4697 2.00000 112 -7.4472 2.00000 113 -7.4349 2.00000 114 -7.2247 2.00000 115 -7.0918 2.00000 116 -6.9339 2.00000 117 -6.7695 2.00000 118 -6.7427 2.00000 119 -6.6999 2.00000 120 -6.6789 2.00000 121 -6.6277 2.00000 122 -6.5918 2.00000 123 -6.5126 2.00000 124 -6.4186 2.00000 125 -6.2504 2.00000 126 -6.0757 2.00000 127 -6.0146 2.00000 128 -5.9572 2.00000 129 -5.8940 2.00000 130 -5.8939 2.00000 131 -5.8505 2.00000 132 -5.7691 2.00000 133 -5.4209 2.00000 134 -5.3387 2.00000 135 -5.2405 2.00000 136 -5.2051 2.00000 137 -4.9989 2.00000 138 -4.9392 2.00000 139 -4.8583 2.00000 140 -4.7102 2.00000 141 -4.5332 2.00000 142 -4.4357 2.00000 143 -4.3882 2.00000 144 -4.2994 2.00000 145 -4.2181 2.00000 146 -4.1583 2.00000 147 -3.9229 2.00000 148 -3.8925 2.00000 149 -3.7707 2.00000 150 -3.7679 2.00000 151 -3.6726 2.00000 152 -3.6672 2.00000 153 -3.4661 2.00000 154 -3.3954 2.00000 155 -2.4707 2.00000 156 -2.3914 2.00000 157 -2.2017 2.00000 158 -2.1113 2.00000 159 -1.9082 1.97577 160 -1.8763 1.82279 161 -1.8171 0.74613 162 -0.5970 0.00000 163 -0.0904 0.00000 164 -0.0425 0.00000 165 0.6397 0.00000 166 1.0055 0.00000 167 1.4499 0.00000 168 1.5470 0.00000 169 1.7280 0.00000 170 1.8420 0.00000 171 2.0398 0.00000 172 2.1723 0.00000 173 2.4165 0.00000 174 2.4745 0.00000 175 2.6605 0.00000 176 2.6836 0.00000 177 2.7990 0.00000 178 2.8906 0.00000 179 2.9810 0.00000 180 3.0754 0.00000 181 3.0811 0.00000 182 3.1867 0.00000 183 3.1953 0.00000 184 3.3354 0.00000 185 3.3738 0.00000 186 3.4970 0.00000 187 3.5133 0.00000 188 3.6080 0.00000 189 3.6372 0.00000 190 3.7916 0.00000 191 3.8028 0.00000 192 4.0134 0.00000 193 4.0316 0.00000 194 4.1496 0.00000 195 4.1969 0.00000 196 4.2373 0.00000 197 4.3094 0.00000 198 4.3695 0.00000 199 4.4934 0.00000 200 4.5502 0.00000 201 4.6138 0.00000 202 4.7197 0.00000 203 4.9169 0.00000 204 4.9170 0.00000 205 4.9813 0.00000 206 5.0351 0.00000 207 5.1109 0.00000 208 5.2219 0.00000 209 5.3251 0.00000 210 5.3409 0.00000 211 5.3752 0.00000 212 5.4086 0.00000 213 5.4711 0.00000 214 5.5981 0.00000 215 5.6044 0.00000 216 5.6258 0.00000 217 5.7107 0.00000 218 5.7222 0.00000 219 5.7736 0.00000 220 5.8550 0.00000 221 5.8584 0.00000 222 5.9433 0.00000 223 5.9572 0.00000 224 6.0026 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2636 2.00000 2 -28.2551 2.00000 3 -26.3946 2.00000 4 -26.3911 2.00000 5 -25.5863 2.00000 6 -25.5636 2.00000 7 -25.3650 2.00000 8 -25.3497 2.00000 9 -25.1490 2.00000 10 -25.0604 2.00000 11 -24.9191 2.00000 12 -24.9131 2.00000 13 -24.5133 2.00000 14 -24.5053 2.00000 15 -24.4112 2.00000 16 -24.4011 2.00000 17 -24.1623 2.00000 18 -24.1568 2.00000 19 -24.0031 2.00000 20 -23.9790 2.00000 21 -23.8823 2.00000 22 -23.8107 2.00000 23 -23.3615 2.00000 24 -23.3546 2.00000 25 -23.0952 2.00000 26 -23.0873 2.00000 27 -22.1675 2.00000 28 -22.1648 2.00000 29 -21.8324 2.00000 30 -21.8311 2.00000 31 -21.5269 2.00000 32 -21.4821 2.00000 33 -21.2019 2.00000 34 -21.1590 2.00000 35 -20.3157 2.00000 36 -20.2929 2.00000 37 -20.2757 2.00000 38 -20.2604 2.00000 39 -20.0757 2.00000 40 -20.0347 2.00000 41 -14.5920 2.00000 42 -14.4091 2.00000 43 -14.3030 2.00000 44 -14.2961 2.00000 45 -13.6138 2.00000 46 -13.5206 2.00000 47 -13.2735 2.00000 48 -13.2207 2.00000 49 -12.9586 2.00000 50 -12.9518 2.00000 51 -12.8578 2.00000 52 -12.7462 2.00000 53 -12.5093 2.00000 54 -12.3435 2.00000 55 -11.8178 2.00000 56 -11.7721 2.00000 57 -11.4722 2.00000 58 -11.4417 2.00000 59 -11.2421 2.00000 60 -11.2109 2.00000 61 -11.1520 2.00000 62 -11.1156 2.00000 63 -11.0163 2.00000 64 -10.9254 2.00000 65 -10.8113 2.00000 66 -10.7095 2.00000 67 -10.6383 2.00000 68 -10.5805 2.00000 69 -10.4462 2.00000 70 -10.3925 2.00000 71 -10.1335 2.00000 72 -10.0310 2.00000 73 -9.9884 2.00000 74 -9.9462 2.00000 75 -9.9221 2.00000 76 -9.8876 2.00000 77 -9.7853 2.00000 78 -9.7668 2.00000 79 -9.7139 2.00000 80 -9.6636 2.00000 81 -9.5294 2.00000 82 -9.4467 2.00000 83 -9.4357 2.00000 84 -9.3493 2.00000 85 -9.1122 2.00000 86 -8.8236 2.00000 87 -8.6135 2.00000 88 -8.5006 2.00000 89 -8.4727 2.00000 90 -8.3913 2.00000 91 -8.3377 2.00000 92 -8.2991 2.00000 93 -8.1899 2.00000 94 -8.1760 2.00000 95 -8.0852 2.00000 96 -8.0634 2.00000 97 -7.9472 2.00000 98 -7.9435 2.00000 99 -7.9221 2.00000 100 -7.8990 2.00000 101 -7.8274 2.00000 102 -7.8145 2.00000 103 -7.7602 2.00000 104 -7.7200 2.00000 105 -7.6931 2.00000 106 -7.5901 2.00000 107 -7.5899 2.00000 108 -7.5515 2.00000 109 -7.5161 2.00000 110 -7.5119 2.00000 111 -7.4505 2.00000 112 -7.4429 2.00000 113 -7.3920 2.00000 114 -7.3387 2.00000 115 -7.0037 2.00000 116 -6.9690 2.00000 117 -6.7711 2.00000 118 -6.7505 2.00000 119 -6.6784 2.00000 120 -6.6474 2.00000 121 -6.6461 2.00000 122 -6.6123 2.00000 123 -6.3916 2.00000 124 -6.3803 2.00000 125 -6.2150 2.00000 126 -6.1165 2.00000 127 -6.0838 2.00000 128 -6.0605 2.00000 129 -5.8929 2.00000 130 -5.8907 2.00000 131 -5.8720 2.00000 132 -5.8672 2.00000 133 -5.4516 2.00000 134 -5.3915 2.00000 135 -5.2223 2.00000 136 -5.1914 2.00000 137 -4.9847 2.00000 138 -4.9597 2.00000 139 -4.8484 2.00000 140 -4.7786 2.00000 141 -4.4996 2.00000 142 -4.4632 2.00000 143 -4.3323 2.00000 144 -4.2920 2.00000 145 -4.2292 2.00000 146 -4.2170 2.00000 147 -3.9145 2.00000 148 -3.9133 2.00000 149 -3.7598 2.00000 150 -3.7465 2.00000 151 -3.6863 2.00000 152 -3.6830 2.00000 153 -3.4388 2.00000 154 -3.4022 2.00000 155 -2.4421 2.00000 156 -2.4035 2.00000 157 -2.1754 2.00000 158 -2.1312 2.00000 159 -1.9064 1.97240 160 -1.8906 1.92051 161 -1.4748 0.00000 162 -0.7204 0.00000 163 -0.0460 0.00000 164 0.2287 0.00000 165 0.4173 0.00000 166 0.8919 0.00000 167 1.1124 0.00000 168 1.4960 0.00000 169 1.5831 0.00000 170 1.8500 0.00000 171 2.1373 0.00000 172 2.3245 0.00000 173 2.4089 0.00000 174 2.5323 0.00000 175 2.6610 0.00000 176 2.7255 0.00000 177 2.8360 0.00000 178 2.8899 0.00000 179 3.1020 0.00000 180 3.1582 0.00000 181 3.2396 0.00000 182 3.2883 0.00000 183 3.3404 0.00000 184 3.3545 0.00000 185 3.3899 0.00000 186 3.4088 0.00000 187 3.5437 0.00000 188 3.6554 0.00000 189 3.7883 0.00000 190 3.8303 0.00000 191 3.8397 0.00000 192 3.9229 0.00000 193 4.0479 0.00000 194 4.1081 0.00000 195 4.1482 0.00000 196 4.3466 0.00000 197 4.4756 0.00000 198 4.4834 0.00000 199 4.5349 0.00000 200 4.5941 0.00000 201 4.6507 0.00000 202 4.7376 0.00000 203 4.7823 0.00000 204 4.8397 0.00000 205 4.8510 0.00000 206 5.0041 0.00000 207 5.0307 0.00000 208 5.1690 0.00000 209 5.1708 0.00000 210 5.2709 0.00000 211 5.3752 0.00000 212 5.4080 0.00000 213 5.4628 0.00000 214 5.4924 0.00000 215 5.5614 0.00000 216 5.5928 0.00000 217 5.6690 0.00000 218 5.7816 0.00000 219 5.8073 0.00000 220 5.8100 0.00000 221 5.9014 0.00000 222 5.9084 0.00000 223 5.9715 0.00000 224 6.0934 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2616 2.00000 2 -28.2616 2.00000 3 -26.3930 2.00000 4 -26.3930 2.00000 5 -25.5714 2.00000 6 -25.5714 2.00000 7 -25.3788 2.00000 8 -25.3788 2.00000 9 -25.0648 2.00000 10 -25.0648 2.00000 11 -24.9237 2.00000 12 -24.9237 2.00000 13 -24.4621 2.00000 14 -24.4621 2.00000 15 -24.4071 2.00000 16 -24.4068 2.00000 17 -24.1222 2.00000 18 -24.1222 2.00000 19 -24.0822 2.00000 20 -24.0822 2.00000 21 -23.8631 2.00000 22 -23.8631 2.00000 23 -23.3547 2.00000 24 -23.3547 2.00000 25 -23.0937 2.00000 26 -23.0937 2.00000 27 -22.1688 2.00000 28 -22.1688 2.00000 29 -21.8069 2.00000 30 -21.8069 2.00000 31 -21.5244 2.00000 32 -21.5243 2.00000 33 -21.1875 2.00000 34 -21.1874 2.00000 35 -20.3101 2.00000 36 -20.3098 2.00000 37 -20.2494 2.00000 38 -20.2492 2.00000 39 -20.0630 2.00000 40 -20.0629 2.00000 41 -14.4543 2.00000 42 -14.4543 2.00000 43 -14.3002 2.00000 44 -14.3002 2.00000 45 -13.3737 2.00000 46 -13.3737 2.00000 47 -13.3021 2.00000 48 -13.3021 2.00000 49 -13.0017 2.00000 50 -13.0017 2.00000 51 -12.7241 2.00000 52 -12.7241 2.00000 53 -12.5823 2.00000 54 -12.5823 2.00000 55 -11.6631 2.00000 56 -11.6631 2.00000 57 -11.5114 2.00000 58 -11.5114 2.00000 59 -11.3289 2.00000 60 -11.3289 2.00000 61 -11.2181 2.00000 62 -11.2181 2.00000 63 -11.0313 2.00000 64 -11.0313 2.00000 65 -10.7636 2.00000 66 -10.7635 2.00000 67 -10.5972 2.00000 68 -10.5972 2.00000 69 -10.5214 2.00000 70 -10.5214 2.00000 71 -10.0776 2.00000 72 -10.0776 2.00000 73 -9.9740 2.00000 74 -9.9739 2.00000 75 -9.8741 2.00000 76 -9.8741 2.00000 77 -9.6712 2.00000 78 -9.6712 2.00000 79 -9.6335 2.00000 80 -9.6335 2.00000 81 -9.5664 2.00000 82 -9.5664 2.00000 83 -9.4587 2.00000 84 -9.4587 2.00000 85 -8.9603 2.00000 86 -8.9603 2.00000 87 -8.5207 2.00000 88 -8.5207 2.00000 89 -8.4022 2.00000 90 -8.4022 2.00000 91 -8.2877 2.00000 92 -8.2877 2.00000 93 -8.2393 2.00000 94 -8.2393 2.00000 95 -8.0809 2.00000 96 -8.0808 2.00000 97 -7.9670 2.00000 98 -7.9669 2.00000 99 -7.8481 2.00000 100 -7.8481 2.00000 101 -7.7863 2.00000 102 -7.7863 2.00000 103 -7.6473 2.00000 104 -7.6473 2.00000 105 -7.6064 2.00000 106 -7.6064 2.00000 107 -7.5521 2.00000 108 -7.5520 2.00000 109 -7.5324 2.00000 110 -7.5324 2.00000 111 -7.5059 2.00000 112 -7.5059 2.00000 113 -7.3429 2.00000 114 -7.3429 2.00000 115 -7.0628 2.00000 116 -7.0628 2.00000 117 -6.8205 2.00000 118 -6.8205 2.00000 119 -6.6477 2.00000 120 -6.6477 2.00000 121 -6.6131 2.00000 122 -6.6130 2.00000 123 -6.4261 2.00000 124 -6.4261 2.00000 125 -6.1158 2.00000 126 -6.1158 2.00000 127 -6.0179 2.00000 128 -6.0179 2.00000 129 -5.9010 2.00000 130 -5.9010 2.00000 131 -5.8091 2.00000 132 -5.8091 2.00000 133 -5.3623 2.00000 134 -5.3623 2.00000 135 -5.2311 2.00000 136 -5.2311 2.00000 137 -4.9689 2.00000 138 -4.9689 2.00000 139 -4.7713 2.00000 140 -4.7713 2.00000 141 -4.4762 2.00000 142 -4.4762 2.00000 143 -4.3378 2.00000 144 -4.3377 2.00000 145 -4.2248 2.00000 146 -4.2248 2.00000 147 -3.9095 2.00000 148 -3.9093 2.00000 149 -3.7411 2.00000 150 -3.7409 2.00000 151 -3.7023 2.00000 152 -3.7022 2.00000 153 -3.4252 2.00000 154 -3.4251 2.00000 155 -2.4253 2.00000 156 -2.4252 2.00000 157 -2.1565 2.00000 158 -2.1563 2.00000 159 -1.8957 1.94255 160 -1.8955 1.94163 161 -1.4179 0.00000 162 -1.4179 0.00000 163 0.3000 0.00000 164 0.3000 0.00000 165 1.0709 0.00000 166 1.0709 0.00000 167 1.1275 0.00000 168 1.1275 0.00000 169 1.6396 0.00000 170 1.6396 0.00000 171 1.9632 0.00000 172 1.9632 0.00000 173 2.4319 0.00000 174 2.4319 0.00000 175 2.7655 0.00000 176 2.7655 0.00000 177 2.9283 0.00000 178 2.9283 0.00000 179 3.1307 0.00000 180 3.1307 0.00000 181 3.1895 0.00000 182 3.1895 0.00000 183 3.2883 0.00000 184 3.2883 0.00000 185 3.4000 0.00000 186 3.4000 0.00000 187 3.6139 0.00000 188 3.6139 0.00000 189 3.7171 0.00000 190 3.7172 0.00000 191 3.9572 0.00000 192 3.9572 0.00000 193 4.2276 0.00000 194 4.2277 0.00000 195 4.2871 0.00000 196 4.2872 0.00000 197 4.4016 0.00000 198 4.4016 0.00000 199 4.4424 0.00000 200 4.4424 0.00000 201 4.7083 0.00000 202 4.7084 0.00000 203 4.7782 0.00000 204 4.7783 0.00000 205 4.9363 0.00000 206 4.9363 0.00000 207 5.0129 0.00000 208 5.0130 0.00000 209 5.1020 0.00000 210 5.1020 0.00000 211 5.3012 0.00000 212 5.3013 0.00000 213 5.4307 0.00000 214 5.4308 0.00000 215 5.6304 0.00000 216 5.6304 0.00000 217 5.6874 0.00000 218 5.6874 0.00000 219 5.7118 0.00000 220 5.7119 0.00000 221 5.8526 0.00000 222 5.8526 0.00000 223 5.9209 0.00000 224 5.9210 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2604 2.00000 2 -28.2583 2.00000 3 -26.3931 2.00000 4 -26.3925 2.00000 5 -25.5819 2.00000 6 -25.5558 2.00000 7 -25.3846 2.00000 8 -25.3830 2.00000 9 -25.0665 2.00000 10 -25.0517 2.00000 11 -24.9656 2.00000 12 -24.9096 2.00000 13 -24.5187 2.00000 14 -24.5137 2.00000 15 -24.4066 2.00000 16 -24.4057 2.00000 17 -24.1638 2.00000 18 -24.1561 2.00000 19 -24.0114 2.00000 20 -23.9599 2.00000 21 -23.8810 2.00000 22 -23.8158 2.00000 23 -23.3579 2.00000 24 -23.3579 2.00000 25 -23.0985 2.00000 26 -23.0845 2.00000 27 -22.1666 2.00000 28 -22.1659 2.00000 29 -21.8391 2.00000 30 -21.8285 2.00000 31 -21.5181 2.00000 32 -21.4791 2.00000 33 -21.2125 2.00000 34 -21.1558 2.00000 35 -20.3157 2.00000 36 -20.2976 2.00000 37 -20.2714 2.00000 38 -20.2610 2.00000 39 -20.0755 2.00000 40 -20.0339 2.00000 41 -14.5486 2.00000 42 -14.4875 2.00000 43 -14.3053 2.00000 44 -14.2949 2.00000 45 -13.5346 2.00000 46 -13.3861 2.00000 47 -13.2965 2.00000 48 -13.2681 2.00000 49 -13.0451 2.00000 50 -13.0100 2.00000 51 -12.8365 2.00000 52 -12.7709 2.00000 53 -12.5408 2.00000 54 -12.3809 2.00000 55 -11.6837 2.00000 56 -11.6147 2.00000 57 -11.5129 2.00000 58 -11.5099 2.00000 59 -11.3150 2.00000 60 -11.2094 2.00000 61 -11.1501 2.00000 62 -11.1106 2.00000 63 -10.9699 2.00000 64 -10.9567 2.00000 65 -10.8061 2.00000 66 -10.7242 2.00000 67 -10.6825 2.00000 68 -10.5769 2.00000 69 -10.4658 2.00000 70 -10.4310 2.00000 71 -10.0489 2.00000 72 -10.0281 2.00000 73 -9.9633 2.00000 74 -9.9396 2.00000 75 -9.9123 2.00000 76 -9.9004 2.00000 77 -9.7960 2.00000 78 -9.7106 2.00000 79 -9.7012 2.00000 80 -9.5906 2.00000 81 -9.5883 2.00000 82 -9.4969 2.00000 83 -9.4334 2.00000 84 -9.3784 2.00000 85 -9.0275 2.00000 86 -9.0275 2.00000 87 -8.6090 2.00000 88 -8.4994 2.00000 89 -8.4280 2.00000 90 -8.4059 2.00000 91 -8.3863 2.00000 92 -8.2921 2.00000 93 -8.1651 2.00000 94 -8.1427 2.00000 95 -8.1259 2.00000 96 -8.0364 2.00000 97 -7.9878 2.00000 98 -7.9563 2.00000 99 -7.9144 2.00000 100 -7.8946 2.00000 101 -7.7994 2.00000 102 -7.7584 2.00000 103 -7.6897 2.00000 104 -7.6844 2.00000 105 -7.6335 2.00000 106 -7.6139 2.00000 107 -7.5606 2.00000 108 -7.5521 2.00000 109 -7.5227 2.00000 110 -7.4970 2.00000 111 -7.4658 2.00000 112 -7.4438 2.00000 113 -7.3978 2.00000 114 -7.3385 2.00000 115 -7.1113 2.00000 116 -7.0448 2.00000 117 -6.8584 2.00000 118 -6.7621 2.00000 119 -6.6535 2.00000 120 -6.6387 2.00000 121 -6.6219 2.00000 122 -6.5553 2.00000 123 -6.4483 2.00000 124 -6.2687 2.00000 125 -6.1925 2.00000 126 -6.1462 2.00000 127 -6.1202 2.00000 128 -6.0756 2.00000 129 -5.9085 2.00000 130 -5.8950 2.00000 131 -5.8688 2.00000 132 -5.8524 2.00000 133 -5.4782 2.00000 134 -5.3498 2.00000 135 -5.2007 2.00000 136 -5.1884 2.00000 137 -4.9699 2.00000 138 -4.9580 2.00000 139 -4.8417 2.00000 140 -4.8109 2.00000 141 -4.5086 2.00000 142 -4.4453 2.00000 143 -4.3530 2.00000 144 -4.2975 2.00000 145 -4.2256 2.00000 146 -4.2019 2.00000 147 -3.9215 2.00000 148 -3.9025 2.00000 149 -3.7805 2.00000 150 -3.7291 2.00000 151 -3.7124 2.00000 152 -3.6796 2.00000 153 -3.4252 2.00000 154 -3.4031 2.00000 155 -2.4604 2.00000 156 -2.3960 2.00000 157 -2.1762 2.00000 158 -2.1228 2.00000 159 -1.8970 1.94700 160 -1.8966 1.94566 161 -1.1701 0.00000 162 -1.1091 0.00000 163 -0.1517 0.00000 164 0.0221 0.00000 165 0.7609 0.00000 166 0.9756 0.00000 167 1.3141 0.00000 168 1.5792 0.00000 169 1.7721 0.00000 170 1.8711 0.00000 171 2.0037 0.00000 172 2.0588 0.00000 173 2.5163 0.00000 174 2.5229 0.00000 175 2.5958 0.00000 176 2.7435 0.00000 177 2.8049 0.00000 178 2.8623 0.00000 179 3.0198 0.00000 180 3.0584 0.00000 181 3.2176 0.00000 182 3.2643 0.00000 183 3.2999 0.00000 184 3.3645 0.00000 185 3.4064 0.00000 186 3.4278 0.00000 187 3.5719 0.00000 188 3.6176 0.00000 189 3.6768 0.00000 190 3.7400 0.00000 191 3.8598 0.00000 192 3.8753 0.00000 193 4.0536 0.00000 194 4.1975 0.00000 195 4.2909 0.00000 196 4.3077 0.00000 197 4.4084 0.00000 198 4.4810 0.00000 199 4.5443 0.00000 200 4.5513 0.00000 201 4.6975 0.00000 202 4.7906 0.00000 203 4.8183 0.00000 204 4.9086 0.00000 205 4.9763 0.00000 206 5.0104 0.00000 207 5.0440 0.00000 208 5.1135 0.00000 209 5.2372 0.00000 210 5.2614 0.00000 211 5.3457 0.00000 212 5.3660 0.00000 213 5.4934 0.00000 214 5.4950 0.00000 215 5.5439 0.00000 216 5.5999 0.00000 217 5.6419 0.00000 218 5.6634 0.00000 219 5.7495 0.00000 220 5.8007 0.00000 221 5.8124 0.00000 222 5.8874 0.00000 223 5.9406 0.00000 224 5.9633 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.958 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.917 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.351 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.007 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.005 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.005 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.017 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289274 Edisp (eV): -5.22596 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78810.44593 79004.22205-85513.91105 -315.82465 559.09957 106.90040 Hartree 83629.82778 83885.63987-77930.35851 -124.68020 263.00949 87.34010 E(xc) -1469.98132 -1470.21213 -1472.74782 -1.04902 1.58740 0.17698 Local ************************159103.52752 392.00868 -749.17492 -196.85452 n-local -844.11306 -837.92759 -852.58199 -1.98675 1.96867 0.67579 augment 206.66349 210.76662 218.45786 3.09231 -4.80869 0.28272 Kinetic 6062.01345 6107.07714 6237.40170 48.20789 -70.82802 1.73600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67990 -6.73417 -5.83896 0.03049 0.15809 -0.06692 ------------------------------------------------------------------------------------- Total 2.23478 -3.30438 -3.31261 -0.20126 1.01157 0.19056 in kB 1.92907 -2.85235 -2.85945 -0.17373 0.87319 0.16449 external pressure = -1.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+01 -.524E+00 0.148E+03 -.282E+01 0.732E+00 -.149E+03 -.870E+00 -.219E+00 0.136E+01 0.650E-04 -.549E-03 -.326E-03 0.366E+01 -.525E+00 0.148E+03 -.282E+01 0.732E+00 -.149E+03 -.870E+00 -.219E+00 0.136E+01 -.105E-03 0.434E-03 -.246E-03 0.333E+01 -.252E+01 -.279E+03 -.356E+01 0.198E+01 0.278E+03 0.213E+00 0.540E+00 0.131E+01 -.597E-05 -.287E-04 -.141E-02 0.333E+01 -.252E+01 -.279E+03 -.356E+01 0.198E+01 0.278E+03 0.213E+00 0.540E+00 0.131E+01 -.736E-05 -.650E-05 -.140E-02 -.565E+01 -.118E+02 -.289E+03 0.451E+01 0.133E+02 0.284E+03 0.113E+01 -.156E+01 0.542E+01 0.893E-04 -.846E-03 -.410E-03 0.422E+01 0.595E+01 0.993E+03 -.574E+01 -.845E+01 -.100E+04 0.151E+01 0.252E+01 0.626E+01 -.186E-02 -.134E-02 0.778E-03 -.565E+01 -.118E+02 -.289E+03 0.451E+01 0.133E+02 0.284E+03 0.113E+01 -.156E+01 0.542E+01 0.124E-03 -.657E-03 -.209E-03 0.422E+01 0.595E+01 0.993E+03 -.574E+01 -.845E+01 -.100E+04 0.151E+01 0.252E+01 0.626E+01 -.160E-02 -.101E-02 -.395E-02 -.186E+03 0.107E+03 -.204E+03 0.221E+03 -.128E+03 0.195E+03 -.353E+02 0.211E+02 0.848E+01 -.906E-04 0.133E-02 0.602E-03 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.190E+03 -.112E+04 0.318E+02 -.289E+02 0.150E+02 -.182E-02 -.699E-02 -.866E-03 -.186E+03 0.107E+03 -.204E+03 0.221E+03 -.128E+03 0.195E+03 -.353E+02 0.211E+02 0.848E+01 -.742E-04 0.128E-02 0.327E-03 0.209E+03 -.162E+03 0.110E+04 -.240E+03 0.190E+03 -.112E+04 0.318E+02 -.289E+02 0.150E+02 -.603E-02 -.132E-02 -.611E-03 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.858E+03 -.355E+01 -.129E+02 -.317E+02 0.190E-02 -.187E-02 -.166E-02 -.233E+01 0.222E+03 0.127E+04 0.262E+01 -.261E+03 -.131E+04 -.274E+00 0.394E+02 0.367E+02 -.195E-02 -.714E-02 0.213E-03 -.333E+02 -.100E+03 -.826E+03 0.368E+02 0.113E+03 0.858E+03 -.355E+01 -.129E+02 -.317E+02 0.190E-02 -.177E-02 -.162E-02 -.233E+01 0.222E+03 0.127E+04 0.262E+01 -.261E+03 -.131E+04 -.274E+00 0.394E+02 0.367E+02 -.187E-02 0.234E-04 0.322E-02 0.613E+01 -.185E+03 0.825E+02 -.760E+01 0.221E+03 -.117E+03 0.146E+01 -.363E+02 0.350E+02 0.349E-03 0.315E-03 0.285E-02 0.562E+02 0.110E+03 0.499E+03 -.617E+02 -.124E+03 -.470E+03 0.544E+01 0.140E+02 -.298E+02 -.229E-02 -.335E-03 0.550E-03 0.613E+01 -.185E+03 0.825E+02 -.760E+01 0.221E+03 -.117E+03 0.146E+01 -.363E+02 0.350E+02 0.438E-03 0.862E-03 0.290E-02 0.562E+02 0.110E+03 0.499E+03 -.617E+02 -.124E+03 -.470E+03 0.544E+01 0.140E+02 -.298E+02 -.127E-02 0.326E-02 -.559E-02 0.175E+03 0.146E+03 -.262E+03 -.208E+03 -.173E+03 0.257E+03 0.330E+02 0.273E+02 0.482E+01 0.506E-02 0.145E-02 0.681E-03 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.702E+01 0.282E-02 0.925E-03 0.139E-02 0.175E+03 0.146E+03 -.262E+03 -.208E+03 -.173E+03 0.257E+03 0.330E+02 0.273E+02 0.482E+01 0.510E-02 0.148E-02 0.990E-03 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.702E+01 -.171E-02 -.263E-02 -.310E-04 -.204E+02 -.219E+02 0.228E+03 0.123E+02 0.233E+02 -.266E+03 0.808E+01 -.137E+01 0.390E+02 -.329E-02 -.154E-02 0.424E-02 0.241E+02 0.376E+02 0.582E+03 -.174E+02 -.486E+02 -.556E+03 -.667E+01 0.110E+02 -.265E+02 0.471E-02 -.352E-02 -.267E-02 -.204E+02 -.219E+02 0.228E+03 0.123E+02 0.233E+02 -.266E+03 0.808E+01 -.137E+01 0.390E+02 -.303E-02 -.485E-03 0.365E-02 0.241E+02 0.376E+02 0.582E+03 -.174E+02 -.486E+02 -.556E+03 -.667E+01 0.110E+02 -.265E+02 0.250E-02 0.107E-02 -.179E-02 -.344E+02 0.297E+02 0.632E+02 0.718E+02 -.417E+02 -.456E+02 -.374E+02 0.120E+02 -.176E+02 -.318E-02 0.493E-02 -.386E-02 0.515E+02 -.574E+02 0.779E+03 -.773E+02 0.682E+02 -.771E+03 0.258E+02 -.108E+02 -.767E+01 0.458E-02 0.273E-02 0.927E-04 -.344E+02 0.297E+02 0.632E+02 0.718E+02 -.417E+02 -.456E+02 -.374E+02 0.120E+02 -.176E+02 -.289E-02 0.382E-02 -.353E-02 0.515E+02 -.574E+02 0.779E+03 -.773E+02 0.682E+02 -.771E+03 0.258E+02 -.108E+02 -.767E+01 0.267E-02 -.354E-02 0.337E-03 0.484E+02 -.245E+02 0.188E+03 -.690E+02 0.398E+02 -.160E+03 0.206E+02 -.153E+02 -.281E+02 -.470E-02 -.287E-02 -.187E-03 -.517E+02 -.717E+01 0.505E+03 0.366E+02 -.813E+01 -.480E+03 0.152E+02 0.153E+02 -.245E+02 -.331E-03 -.623E-03 -.321E-02 0.484E+02 -.245E+02 0.188E+03 -.690E+02 0.398E+02 -.160E+03 0.206E+02 -.153E+02 -.281E+02 -.473E-02 -.191E-02 0.224E-02 -.517E+02 -.717E+01 0.505E+03 0.366E+02 -.813E+01 -.480E+03 0.152E+02 0.153E+02 -.245E+02 -.193E-02 -.239E-03 -.568E-02 0.805E+01 -.239E+01 -.748E+03 -.246E+02 0.370E+01 0.775E+03 0.166E+02 -.131E+01 -.270E+02 -.276E-02 0.256E-04 -.424E-02 0.821E+01 0.393E+01 -.108E+04 -.249E+02 0.163E+02 0.110E+04 0.167E+02 -.202E+02 -.272E+02 0.321E-02 0.152E-02 -.657E-02 0.805E+01 -.239E+01 -.748E+03 -.246E+02 0.370E+01 0.775E+03 0.166E+02 -.131E+01 -.270E+02 -.276E-02 0.108E-03 -.429E-02 0.821E+01 0.393E+01 -.108E+04 -.249E+02 0.163E+02 0.110E+04 0.167E+02 -.202E+02 -.272E+02 0.321E-02 0.154E-02 -.654E-02 0.574E+01 0.282E+01 -.811E+03 0.843E+01 -.797E+00 0.839E+03 -.142E+02 -.201E+01 -.279E+02 0.296E-02 0.999E-03 -.453E-02 -.289E+02 0.169E+02 -.105E+04 0.658E+02 -.948E+01 0.106E+04 -.369E+02 -.741E+01 -.728E+01 0.522E-02 0.285E-02 -.427E-02 0.574E+01 0.282E+01 -.811E+03 0.843E+01 -.797E+00 0.839E+03 -.142E+02 -.201E+01 -.279E+02 0.297E-02 0.923E-03 -.448E-02 -.289E+02 0.169E+02 -.105E+04 0.658E+02 -.948E+01 0.106E+04 -.369E+02 -.741E+01 -.728E+01 0.522E-02 0.284E-02 -.431E-02 -.118E+02 -.416E+02 -.109E+04 0.252E+02 0.495E+02 0.105E+04 -.133E+02 -.794E+01 0.380E+02 0.220E-02 -.267E-02 -.402E-02 0.801E+01 -.350E+01 -.432E+03 -.755E+01 0.127E+02 0.459E+03 -.482E+00 -.916E+01 -.271E+02 0.216E-02 0.330E-02 -.349E-04 -.118E+02 -.416E+02 -.109E+04 0.252E+02 0.495E+02 0.105E+04 -.133E+02 -.794E+01 0.380E+02 0.220E-02 -.269E-02 -.402E-02 0.801E+01 -.350E+01 -.432E+03 -.755E+01 0.127E+02 0.459E+03 -.482E+00 -.916E+01 -.271E+02 0.218E-02 0.316E-02 -.217E-03 0.147E+02 -.431E+02 -.294E+02 -.172E+02 0.484E+02 0.351E+02 0.252E+01 -.538E+01 -.572E+01 -.790E-04 -.702E-04 0.306E-03 0.259E+01 0.163E+02 0.173E+03 -.742E+00 -.194E+02 -.178E+03 -.187E+01 0.301E+01 0.484E+01 0.675E-03 -.836E-03 -.795E-03 0.147E+02 -.431E+02 -.294E+02 -.172E+02 0.484E+02 0.351E+02 0.252E+01 -.538E+01 -.572E+01 -.654E-04 -.119E-05 0.204E-03 0.259E+01 0.163E+02 0.173E+03 -.742E+00 -.194E+02 -.178E+03 -.187E+01 0.301E+01 0.484E+01 -.134E-03 0.233E-03 -.273E-03 -.459E+02 0.325E+02 -.312E+01 0.515E+02 -.374E+02 0.652E+01 -.562E+01 0.489E+01 -.339E+01 -.229E-04 -.130E-03 0.352E-03 0.371E+02 -.222E+02 0.128E+03 -.420E+02 0.272E+02 -.130E+03 0.486E+01 -.499E+01 0.188E+01 0.818E-04 -.253E-03 -.186E-03 -.459E+02 0.325E+02 -.312E+01 0.515E+02 -.374E+02 0.652E+01 -.562E+01 0.489E+01 -.339E+01 0.247E-04 0.389E-04 0.302E-03 0.371E+02 -.222E+02 0.128E+03 -.420E+02 0.272E+02 -.130E+03 0.486E+01 -.499E+01 0.188E+01 -.241E-03 0.744E-03 -.614E-03 0.529E+02 0.466E+02 0.571E+02 -.586E+02 -.515E+02 -.605E+02 0.573E+01 0.496E+01 0.336E+01 -.302E-03 0.218E-03 -.127E-03 -.376E+02 -.219E+02 0.116E+03 0.440E+02 0.255E+02 -.115E+03 -.638E+01 -.356E+01 -.671E+00 0.540E-03 0.643E-03 -.528E-03 0.529E+02 0.466E+02 0.571E+02 -.586E+02 -.515E+02 -.605E+02 0.573E+01 0.496E+01 0.336E+01 -.248E-03 -.190E-04 -.112E-03 -.376E+02 -.219E+02 0.116E+03 0.440E+02 0.255E+02 -.115E+03 -.638E+01 -.356E+01 -.671E+00 -.505E-04 -.278E-03 -.938E-04 0.334E+02 -.630E+02 0.118E+02 -.367E+02 0.705E+02 -.115E+02 0.326E+01 -.758E+01 -.243E+00 -.444E-04 0.128E-03 -.115E-03 -.119E+02 0.266E+02 0.192E+03 0.128E+02 -.324E+02 -.197E+03 -.875E+00 0.588E+01 0.452E+01 0.375E-03 0.459E-03 -.359E-03 0.334E+02 -.630E+02 0.118E+02 -.367E+02 0.705E+02 -.115E+02 0.326E+01 -.758E+01 -.243E+00 -.279E-05 -.204E-05 0.443E-04 -.119E+02 0.266E+02 0.192E+03 0.128E+02 -.324E+02 -.197E+03 -.875E+00 0.588E+01 0.452E+01 -.118E-03 -.110E-02 -.435E-03 -.673E+02 -.774E+01 0.642E+02 0.749E+02 0.764E+01 -.663E+02 -.759E+01 0.774E-01 0.212E+01 -.127E-03 -.248E-03 -.269E-03 -.264E+01 -.305E+01 0.158E+03 -.204E+00 0.358E+01 -.163E+03 0.286E+01 -.527E+00 0.456E+01 0.179E-03 -.433E-04 -.224E-03 -.673E+02 -.774E+01 0.642E+02 0.749E+02 0.764E+01 -.663E+02 -.759E+01 0.774E-01 0.212E+01 -.173E-04 -.543E-04 0.176E-03 -.263E+01 -.305E+01 0.158E+03 -.204E+00 0.358E+01 -.163E+03 0.286E+01 -.527E+00 0.456E+01 -.555E-03 -.116E-05 -.104E-02 0.304E+02 0.343E+02 0.826E+02 -.329E+02 -.387E+02 -.866E+02 0.242E+01 0.448E+01 0.400E+01 -.871E-04 0.249E-04 -.378E-03 -.608E+02 -.386E+02 0.107E+03 0.676E+02 0.428E+02 -.109E+03 -.678E+01 -.422E+01 0.121E+01 0.205E-03 0.130E-03 -.238E-03 0.304E+02 0.343E+02 0.826E+02 -.329E+02 -.387E+02 -.866E+02 0.242E+01 0.448E+01 0.400E+01 -.144E-03 0.643E-04 0.309E-03 -.608E+02 -.386E+02 0.107E+03 0.676E+02 0.428E+02 -.109E+03 -.678E+01 -.422E+01 0.121E+01 0.124E-03 -.337E-04 -.516E-03 0.474E+01 -.172E+02 -.462E+02 -.603E+01 0.212E+02 0.410E+02 0.128E+01 -.397E+01 0.522E+01 -.155E-03 -.769E-04 -.314E-03 0.155E+02 0.678E+02 -.157E+03 -.163E+02 -.754E+02 0.155E+03 0.814E+00 0.757E+01 0.171E+01 0.306E-04 -.334E-05 -.874E-03 0.474E+01 -.172E+02 -.462E+02 -.603E+01 0.212E+02 0.410E+02 0.128E+01 -.397E+01 0.522E+01 -.153E-03 -.619E-04 -.335E-03 0.155E+02 0.678E+02 -.157E+03 -.163E+02 -.754E+02 0.155E+03 0.814E+00 0.757E+01 0.171E+01 0.311E-04 -.371E-05 -.866E-03 -.481E+02 0.146E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.110E-03 -.679E-04 -.568E-03 -.495E+02 -.143E+02 -.138E+03 0.553E+02 0.164E+02 0.135E+03 -.581E+01 -.200E+01 0.383E+01 -.675E-04 0.184E-04 -.823E-03 -.481E+02 0.146E+02 -.968E+02 0.541E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.108E-03 -.496E-04 -.573E-03 -.495E+02 -.143E+02 -.138E+03 0.553E+02 0.164E+02 0.135E+03 -.581E+01 -.200E+01 0.383E+01 -.667E-04 0.248E-04 -.815E-03 0.418E+02 0.190E+02 -.111E+03 -.473E+02 -.230E+02 0.110E+03 0.551E+01 0.393E+01 0.156E+01 -.227E-04 -.134E-03 -.578E-03 0.711E+02 -.288E+02 -.212E+03 -.783E+02 0.318E+02 0.215E+03 0.717E+01 -.304E+01 -.303E+01 0.144E-03 0.156E-03 -.617E-03 0.418E+02 0.190E+02 -.111E+03 -.473E+02 -.230E+02 0.110E+03 0.551E+01 0.393E+01 0.156E+01 -.220E-04 -.151E-03 -.574E-03 0.711E+02 -.288E+02 -.212E+03 -.783E+02 0.318E+02 0.215E+03 0.717E+01 -.304E+01 -.303E+01 0.144E-03 0.153E-03 -.621E-03 -.338E+01 -.185E+02 -.526E+02 0.446E+01 0.226E+02 0.472E+02 -.109E+01 -.410E+01 0.541E+01 0.235E-03 0.102E-04 -.264E-03 0.714E+01 0.486E+02 -.131E+03 -.892E+01 -.545E+02 0.127E+03 0.176E+01 0.592E+01 0.384E+01 0.145E-03 -.213E-05 -.906E-03 -.338E+01 -.185E+02 -.526E+02 0.446E+01 0.226E+02 0.472E+02 -.109E+01 -.410E+01 0.541E+01 0.238E-03 -.467E-05 -.243E-03 0.714E+01 0.486E+02 -.131E+03 -.892E+01 -.545E+02 0.127E+03 0.176E+01 0.592E+01 0.384E+01 0.146E-03 -.122E-05 -.915E-03 0.624E+02 -.439E+02 -.223E+03 -.686E+02 0.481E+02 0.227E+03 0.617E+01 -.422E+01 -.385E+01 -.167E-03 -.113E-03 -.243E-03 0.385E+02 0.446E+01 -.496E+01 -.451E+02 -.534E+01 0.444E+00 0.654E+01 0.865E+00 0.450E+01 -.849E-04 0.554E-04 -.983E-05 0.624E+02 -.439E+02 -.223E+03 -.686E+02 0.481E+02 0.227E+03 0.617E+01 -.422E+01 -.385E+01 -.167E-03 -.114E-03 -.242E-03 0.385E+02 0.446E+01 -.496E+01 -.451E+02 -.534E+01 0.444E+00 0.654E+01 0.865E+00 0.450E+01 -.775E-04 0.261E-04 -.512E-04 -.383E+02 0.475E+02 -.239E+03 0.421E+02 -.528E+02 0.244E+03 -.381E+01 0.527E+01 -.529E+01 0.950E-04 -.750E-04 -.365E-03 -.325E+02 0.183E+02 -.111E+02 0.388E+02 -.207E+02 0.723E+01 -.631E+01 0.231E+01 0.384E+01 0.494E-05 0.218E-03 0.657E-05 -.383E+02 0.475E+02 -.239E+03 0.421E+02 -.528E+02 0.244E+03 -.381E+01 0.527E+01 -.529E+01 0.950E-04 -.733E-04 -.365E-03 -.325E+02 0.183E+02 -.111E+02 0.388E+02 -.207E+02 0.723E+01 -.631E+01 0.231E+01 0.384E+01 0.466E-05 0.242E-03 0.560E-04 ----------------------------------------------------------------------------------------------- 0.157E+02 0.425E+02 0.966E+02 0.121E-12 -.217E-12 0.261E-11 -.157E+02 -.425E+02 -.965E+02 0.136E-01 -.583E-02 -.774E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13790 -0.10897 15.12489 -0.010754 -0.007098 0.003263 3.46734 4.84133 15.12489 -0.010754 -0.007098 0.003263 6.90271 9.11192 21.19246 -0.015942 -0.015170 0.003511 3.29747 4.16162 21.19246 -0.015942 -0.015170 0.003511 3.15612 8.14137 18.86764 0.004648 -0.044439 0.008606 3.85054 1.63609 12.59965 -0.014973 0.019165 -0.009517 6.76136 3.19107 18.86764 0.004648 -0.044439 0.008606 0.24530 6.58639 12.59965 -0.014973 0.019165 -0.009517 0.79794 2.38050 18.70587 -0.013875 0.036760 0.014498 6.39568 7.59625 12.38883 0.018559 -0.020751 -0.000538 4.40318 7.33079 18.70587 -0.013875 0.036760 0.014498 2.79045 2.64596 12.38883 0.018559 -0.020751 -0.000538 3.22469 8.79698 20.27444 -0.010498 0.005721 0.021683 3.85719 0.56232 11.63832 0.012279 -0.014735 -0.002727 6.82993 3.84668 20.27444 -0.010498 0.005721 0.021683 0.25195 5.51261 11.63832 0.012279 -0.014735 -0.002727 3.05067 9.18213 17.87151 -0.008168 -0.001160 0.028445 3.62463 1.02072 14.03001 -0.009405 0.005450 0.011589 6.65591 4.23183 17.87151 -0.008168 -0.001160 0.028445 0.01940 5.97102 14.03001 -0.009405 0.005450 0.011589 1.99366 7.21185 18.89025 0.025106 0.012695 0.004295 5.18852 2.34179 12.69210 -0.021287 -0.018684 0.010432 5.59890 2.26156 18.89025 0.025106 0.012695 0.004295 1.58328 7.29208 12.69210 -0.021287 -0.018684 0.010432 1.27733 0.76875 16.40242 -0.005145 0.003821 0.039802 5.37789 8.89259 14.32032 0.044685 -0.001151 0.010693 4.88257 5.71905 16.40242 -0.005145 0.003821 0.039802 1.77266 3.94229 14.32032 0.044685 -0.001151 0.010693 2.05733 4.99476 16.82222 0.028490 -0.011592 0.009946 4.85326 4.75808 13.72511 0.016792 -0.022494 -0.022113 5.66256 0.04447 16.82222 0.028490 -0.011592 0.009946 1.24802 9.70837 13.72511 0.016792 -0.022494 -0.022113 0.54118 7.81108 15.83630 -0.026231 -0.008360 0.000056 6.62007 1.92591 14.72994 -0.022850 0.019302 -0.043360 4.14642 2.86079 15.83630 -0.026231 -0.008360 0.000056 3.01483 6.87621 14.72994 -0.022850 0.019302 -0.043360 1.17166 0.61150 20.57200 0.012806 -0.009694 0.000637 1.30350 7.93859 21.93180 0.014185 -0.001480 -0.022579 4.77689 5.56179 20.57200 0.012806 -0.009694 0.000637 4.90874 2.98829 21.93180 0.014185 -0.001480 -0.022579 1.68412 5.41420 20.78047 0.003128 0.006426 -0.024926 1.99924 2.72166 22.07540 0.018579 0.047377 0.009830 5.28936 0.46391 20.78047 0.003128 0.006426 -0.024926 5.60447 7.67195 22.07540 0.018579 0.047377 0.009830 3.41232 5.05620 23.14620 0.025952 0.002529 -0.005408 3.22921 3.23136 19.43358 -0.020151 0.017522 -0.003197 7.01755 0.10590 23.14620 0.025952 0.002529 -0.005408 6.83445 8.18165 19.43358 -0.020151 0.017522 -0.003197 0.98788 1.39209 17.09544 0.010029 -0.004747 -0.007397 5.70777 8.37926 13.48347 -0.017924 -0.009459 -0.006793 4.59312 6.34239 17.09544 0.010029 -0.004747 -0.007397 2.10254 3.42896 13.48347 -0.017924 -0.009459 -0.006793 1.94269 0.19252 16.83051 -0.003343 -0.019388 -0.015262 4.70901 9.59117 14.04748 -0.026937 -0.001789 -0.016104 5.54792 5.14282 16.83051 -0.003343 -0.019388 -0.015262 1.10377 4.64087 14.04748 -0.026937 -0.001789 -0.016104 1.36576 4.42773 16.42533 -0.006692 0.016815 0.000933 5.72918 5.23062 13.81247 0.005383 0.003014 0.001920 4.97099 9.37802 16.42533 -0.006692 0.016815 0.000933 2.12395 0.28032 13.81247 0.005383 0.003014 0.001920 1.65233 5.88569 16.84003 -0.021484 0.025369 -0.018325 4.98544 3.96628 13.13210 -0.002032 -0.000307 0.008313 5.25757 0.93539 16.84003 -0.021484 0.025369 -0.018325 1.38021 8.91658 13.13210 -0.002032 -0.000307 0.008313 1.49210 7.79789 15.56579 0.010323 -0.006425 -0.001761 6.06303 2.04364 13.84541 0.009979 -0.012663 0.031678 5.09734 2.84759 15.56579 0.010323 -0.006425 -0.001761 2.45779 6.99393 13.84541 0.009979 -0.012663 0.031678 0.17990 7.10204 15.18690 0.005355 0.026112 -0.007250 0.23263 2.44067 14.57431 0.010679 0.000563 -0.002517 3.78514 2.15175 15.18690 0.005355 0.026112 -0.007250 3.83787 7.39097 14.57431 0.010679 0.000563 -0.002517 0.98419 1.21477 19.77331 -0.015084 -0.013212 -0.000447 1.20810 6.97981 21.70234 0.000171 0.011032 -0.014785 4.58943 6.16507 19.77331 -0.015084 -0.013212 -0.000447 4.81334 2.02951 21.70234 0.000171 0.011032 -0.014785 1.98769 0.08210 20.32975 -0.007796 0.021257 0.029678 2.10610 8.20384 21.38911 -0.008939 0.005280 -0.000943 5.59292 5.03239 20.32975 -0.007796 0.021257 0.029678 5.71133 3.25355 21.38911 -0.008939 0.005280 -0.000943 0.88382 4.84486 20.53876 0.032132 0.001776 0.001265 1.15816 3.06718 22.41906 -0.010599 -0.011536 -0.017636 4.48905 -0.10544 20.53876 0.032132 0.001776 0.001265 4.76339 8.01747 22.41906 -0.010599 -0.011536 -0.017636 1.83904 6.01870 19.97990 0.007919 -0.021451 0.017447 1.73482 1.91264 21.54253 -0.001323 0.008450 -0.015483 5.44428 1.06841 19.97990 0.007919 -0.021451 0.017447 5.34005 6.86294 21.54253 -0.001323 0.008450 -0.015483 2.70067 5.52710 23.61271 -0.010804 -0.006966 -0.006778 2.42715 3.11953 18.87191 -0.000421 0.001170 0.012369 6.30590 0.57680 23.61271 -0.010804 -0.006966 -0.006778 6.03239 8.06983 18.87191 -0.000421 0.001170 0.012369 0.22881 -0.49886 23.78361 -0.015070 0.015340 -0.012471 0.42771 7.88414 18.93659 0.010549 -0.028193 -0.002571 3.83404 4.45144 23.78361 -0.015070 0.015340 -0.012471 4.03294 2.93384 18.93659 0.010549 -0.028193 -0.002571 ----------------------------------------------------------------------------------- total drift: 0.002852 0.000381 -0.000509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5901621316 eV energy without entropy= -504.5761057374 energy(sigma->0) = -504.58313393 d Force = 0.1474740E-02[ 0.117E-02, 0.178E-02] d Energy = 0.1485498E-02-0.108E-04 d Force =-0.9677615E+01[-0.967E+01,-0.968E+01] d Ewald =-0.9677617E+01 0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001485 1 .order -0.001475 -0.001780 -0.001169 (g-gl).g = 0.732E-02 g.g = 0.735E-02 gl.gl = 0.587E-02 g(Force) = 0.735E-02 g(Stress)= 0.000E+00 ortho = 0.504E-04 gamma = 1.24678 trial = 0.24033 opt step = 0.70002 (harmonic = 0.70002) maximal distance =0.00637445 next E = -504.591269 (d E = -0.00259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5713369E-02 (-0.2223654E+00) number of electron 320.0000010 magnetization augmentation part 24.2852342 magnetization free energy = -0.499358493394E+03 energy without entropy= -0.499345227045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4490631E-02 (-0.4584666E-02) number of electron 320.0000010 magnetization augmentation part 24.2750451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 0.8501 free energy = -0.499362984026E+03 energy without entropy= -0.499346808607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1236033E-02 (-0.1806118E-03) number of electron 320.0000010 magnetization augmentation part 24.3014720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6486 1.0110 0.2862 free energy = -0.499364220059E+03 energy without entropy= -0.499357104007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1704724E-02 (-0.9013550E-04) number of electron 320.0000010 magnetization augmentation part 24.2816178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.0830 0.9889 0.2496 free energy = -0.499362515335E+03 energy without entropy= -0.499348129717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1124856E-04 (-0.5933450E-04) number of electron 320.0000010 magnetization augmentation part 24.2825338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.1711 0.9398 0.9398 0.2513 free energy = -0.499362504086E+03 energy without entropy= -0.499348328099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3496192E-05 (-0.1709790E-04) number of electron 320.0000010 magnetization augmentation part 24.2833187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 2.2390 0.9646 0.9646 0.2508 0.4047 free energy = -0.499362507582E+03 energy without entropy= -0.499348622859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3449877E-05 (-0.1604536E-04) number of electron 320.0000010 magnetization augmentation part 24.2834345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.4268 1.1415 1.1415 0.8011 0.2495 0.2532 free energy = -0.499362504132E+03 energy without entropy= -0.499348662419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2443030E-05 (-0.2909446E-05) number of electron 320.0000010 magnetization augmentation part 24.2834345 magnetization free energy = -0.499362501689E+03 energy without entropy= -0.499348677289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5407 2 -41.5407 3 -44.5528 4 -44.5528 5 -99.8391 6 -96.0053 7 -99.8391 8 -96.0057 9 -79.6123 10 -75.7047 11 -79.6123 12 -75.7044 13 -79.8436 14 -75.2896 15 -79.8436 16 -75.2900 17 -79.1766 18 -76.1434 19 -79.1766 20 -76.1436 21 -79.5276 22 -75.9479 23 -79.5276 24 -75.9481 25 -78.3518 26 -77.0306 27 -78.3518 28 -77.0305 29 -78.6100 30 -76.5428 31 -78.6100 32 -76.5428 33 -77.4934 34 -77.3437 35 -77.4934 36 -77.3437 37 -80.5587 38 -80.5993 39 -80.5587 40 -80.5993 41 -80.4594 42 -80.8066 43 -80.4594 44 -80.8066 45 -81.7265 46 -79.8075 47 -81.7265 48 -79.8075 49 -42.2815 50 -39.5010 51 -42.2816 52 -39.5009 53 -42.0838 54 -40.1934 55 -42.0838 56 -40.1934 57 -42.3405 58 -39.8029 59 -42.3405 60 -39.8029 61 -42.3356 62 -39.7264 63 -42.3356 64 -39.7265 65 -41.1896 66 -39.6040 67 -41.1896 68 -39.6041 69 -40.1864 70 -41.0946 71 -40.1864 72 -41.0946 73 -43.3469 74 -44.1278 75 -43.3469 76 -44.1278 77 -43.8078 78 -43.8139 79 -43.8078 80 -43.8139 81 -43.4821 82 -44.9179 83 -43.4821 84 -44.9179 85 -43.3882 86 -43.7916 87 -43.3882 88 -43.7916 89 -45.5943 90 -43.1981 91 -45.5943 92 -43.1981 93 -45.4706 94 -43.0650 95 -45.4706 96 -43.0650 E-fermi : -1.8262 XC(G=0): -4.3286 alpha+bet : -3.1374 Fermi energy: -1.8262458381 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2827 2.00000 2 -28.2658 2.00000 3 -26.3984 2.00000 4 -26.3915 2.00000 5 -25.6000 2.00000 6 -25.5539 2.00000 7 -25.3745 2.00000 8 -25.3422 2.00000 9 -25.1983 2.00000 10 -25.0332 2.00000 11 -24.9103 2.00000 12 -24.9041 2.00000 13 -24.4679 2.00000 14 -24.4622 2.00000 15 -24.4156 2.00000 16 -24.3952 2.00000 17 -24.1308 2.00000 18 -24.1127 2.00000 19 -24.1070 2.00000 20 -24.0835 2.00000 21 -23.9389 2.00000 22 -23.8214 2.00000 23 -23.3592 2.00000 24 -23.3455 2.00000 25 -23.1069 2.00000 26 -23.0919 2.00000 27 -22.1681 2.00000 28 -22.1633 2.00000 29 -21.8096 2.00000 30 -21.8087 2.00000 31 -21.5641 2.00000 32 -21.4766 2.00000 33 -21.2249 2.00000 34 -21.1313 2.00000 35 -20.3305 2.00000 36 -20.2809 2.00000 37 -20.2723 2.00000 38 -20.2385 2.00000 39 -20.0970 2.00000 40 -20.0196 2.00000 41 -14.6172 2.00000 42 -14.3078 2.00000 43 -14.2909 2.00000 44 -14.1848 2.00000 45 -13.6284 2.00000 46 -13.4671 2.00000 47 -13.2721 2.00000 48 -13.1975 2.00000 49 -13.1328 2.00000 50 -12.8228 2.00000 51 -12.7774 2.00000 52 -12.6475 2.00000 53 -12.5506 2.00000 54 -12.4845 2.00000 55 -11.8708 2.00000 56 -11.7005 2.00000 57 -11.5406 2.00000 58 -11.4402 2.00000 59 -11.3740 2.00000 60 -11.3312 2.00000 61 -11.2834 2.00000 62 -11.1554 2.00000 63 -11.0789 2.00000 64 -10.9719 2.00000 65 -10.8222 2.00000 66 -10.7427 2.00000 67 -10.6086 2.00000 68 -10.5736 2.00000 69 -10.4208 2.00000 70 -10.3220 2.00000 71 -10.1920 2.00000 72 -10.0589 2.00000 73 -10.0007 2.00000 74 -9.9599 2.00000 75 -9.9343 2.00000 76 -9.9107 2.00000 77 -9.8595 2.00000 78 -9.7525 2.00000 79 -9.6404 2.00000 80 -9.5827 2.00000 81 -9.5676 2.00000 82 -9.4884 2.00000 83 -9.4274 2.00000 84 -9.3909 2.00000 85 -9.1477 2.00000 86 -8.6672 2.00000 87 -8.6532 2.00000 88 -8.4893 2.00000 89 -8.4778 2.00000 90 -8.3711 2.00000 91 -8.3238 2.00000 92 -8.2734 2.00000 93 -8.2244 2.00000 94 -8.1774 2.00000 95 -8.1393 2.00000 96 -8.1188 2.00000 97 -7.9848 2.00000 98 -7.9760 2.00000 99 -7.8875 2.00000 100 -7.7932 2.00000 101 -7.7849 2.00000 102 -7.7562 2.00000 103 -7.7102 2.00000 104 -7.7059 2.00000 105 -7.6349 2.00000 106 -7.6305 2.00000 107 -7.6296 2.00000 108 -7.5561 2.00000 109 -7.5416 2.00000 110 -7.4933 2.00000 111 -7.4759 2.00000 112 -7.4502 2.00000 113 -7.4380 2.00000 114 -7.2269 2.00000 115 -7.0913 2.00000 116 -6.9341 2.00000 117 -6.7687 2.00000 118 -6.7445 2.00000 119 -6.7000 2.00000 120 -6.6729 2.00000 121 -6.6290 2.00000 122 -6.5973 2.00000 123 -6.5032 2.00000 124 -6.4187 2.00000 125 -6.2499 2.00000 126 -6.0801 2.00000 127 -6.0122 2.00000 128 -5.9634 2.00000 129 -5.8974 2.00000 130 -5.8962 2.00000 131 -5.8537 2.00000 132 -5.7743 2.00000 133 -5.4194 2.00000 134 -5.3373 2.00000 135 -5.2447 2.00000 136 -5.2075 2.00000 137 -4.9973 2.00000 138 -4.9381 2.00000 139 -4.8586 2.00000 140 -4.7110 2.00000 141 -4.5321 2.00000 142 -4.4357 2.00000 143 -4.3887 2.00000 144 -4.2973 2.00000 145 -4.2174 2.00000 146 -4.1571 2.00000 147 -3.9192 2.00000 148 -3.8896 2.00000 149 -3.7694 2.00000 150 -3.7676 2.00000 151 -3.6719 2.00000 152 -3.6624 2.00000 153 -3.4602 2.00000 154 -3.3898 2.00000 155 -2.4718 2.00000 156 -2.3937 2.00000 157 -2.1933 2.00000 158 -2.1045 2.00000 159 -1.9066 1.97689 160 -1.8741 1.82455 161 -1.8140 0.72846 162 -0.5935 0.00000 163 -0.0864 0.00000 164 -0.0441 0.00000 165 0.6418 0.00000 166 1.0061 0.00000 167 1.4485 0.00000 168 1.5491 0.00000 169 1.7316 0.00000 170 1.8463 0.00000 171 2.0404 0.00000 172 2.1714 0.00000 173 2.4195 0.00000 174 2.4758 0.00000 175 2.6606 0.00000 176 2.6822 0.00000 177 2.7991 0.00000 178 2.8933 0.00000 179 2.9798 0.00000 180 3.0765 0.00000 181 3.0812 0.00000 182 3.1862 0.00000 183 3.1945 0.00000 184 3.3333 0.00000 185 3.3723 0.00000 186 3.4972 0.00000 187 3.5130 0.00000 188 3.6108 0.00000 189 3.6352 0.00000 190 3.7863 0.00000 191 3.8022 0.00000 192 4.0123 0.00000 193 4.0298 0.00000 194 4.1503 0.00000 195 4.1951 0.00000 196 4.2374 0.00000 197 4.3112 0.00000 198 4.3639 0.00000 199 4.4932 0.00000 200 4.5487 0.00000 201 4.6089 0.00000 202 4.7165 0.00000 203 4.9151 0.00000 204 4.9156 0.00000 205 4.9816 0.00000 206 5.0308 0.00000 207 5.1102 0.00000 208 5.2246 0.00000 209 5.3227 0.00000 210 5.3368 0.00000 211 5.3747 0.00000 212 5.4076 0.00000 213 5.4673 0.00000 214 5.5966 0.00000 215 5.6045 0.00000 216 5.6255 0.00000 217 5.7092 0.00000 218 5.7206 0.00000 219 5.7712 0.00000 220 5.8508 0.00000 221 5.8600 0.00000 222 5.9410 0.00000 223 5.9621 0.00000 224 6.0079 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2763 2.00000 2 -28.2678 2.00000 3 -26.3965 2.00000 4 -26.3930 2.00000 5 -25.5892 2.00000 6 -25.5661 2.00000 7 -25.3685 2.00000 8 -25.3525 2.00000 9 -25.1585 2.00000 10 -25.0718 2.00000 11 -24.9242 2.00000 12 -24.9200 2.00000 13 -24.5179 2.00000 14 -24.5096 2.00000 15 -24.4098 2.00000 16 -24.3996 2.00000 17 -24.1694 2.00000 18 -24.1636 2.00000 19 -24.0109 2.00000 20 -23.9857 2.00000 21 -23.8930 2.00000 22 -23.8207 2.00000 23 -23.3595 2.00000 24 -23.3526 2.00000 25 -23.1015 2.00000 26 -23.0938 2.00000 27 -22.1646 2.00000 28 -22.1619 2.00000 29 -21.8351 2.00000 30 -21.8337 2.00000 31 -21.5218 2.00000 32 -21.4767 2.00000 33 -21.1966 2.00000 34 -21.1530 2.00000 35 -20.3160 2.00000 36 -20.2851 2.00000 37 -20.2739 2.00000 38 -20.2636 2.00000 39 -20.0718 2.00000 40 -20.0330 2.00000 41 -14.5956 2.00000 42 -14.4121 2.00000 43 -14.3015 2.00000 44 -14.2946 2.00000 45 -13.6201 2.00000 46 -13.5266 2.00000 47 -13.2705 2.00000 48 -13.2174 2.00000 49 -12.9636 2.00000 50 -12.9576 2.00000 51 -12.8669 2.00000 52 -12.7528 2.00000 53 -12.5124 2.00000 54 -12.3478 2.00000 55 -11.8238 2.00000 56 -11.7786 2.00000 57 -11.4771 2.00000 58 -11.4458 2.00000 59 -11.2454 2.00000 60 -11.2144 2.00000 61 -11.1540 2.00000 62 -11.1153 2.00000 63 -11.0165 2.00000 64 -10.9297 2.00000 65 -10.8139 2.00000 66 -10.7137 2.00000 67 -10.6412 2.00000 68 -10.5866 2.00000 69 -10.4498 2.00000 70 -10.4014 2.00000 71 -10.1385 2.00000 72 -10.0333 2.00000 73 -9.9941 2.00000 74 -9.9479 2.00000 75 -9.9248 2.00000 76 -9.8929 2.00000 77 -9.7901 2.00000 78 -9.7714 2.00000 79 -9.7117 2.00000 80 -9.6624 2.00000 81 -9.5351 2.00000 82 -9.4502 2.00000 83 -9.4425 2.00000 84 -9.3537 2.00000 85 -9.1128 2.00000 86 -8.8232 2.00000 87 -8.6210 2.00000 88 -8.5056 2.00000 89 -8.4741 2.00000 90 -8.3931 2.00000 91 -8.3404 2.00000 92 -8.3035 2.00000 93 -8.1921 2.00000 94 -8.1789 2.00000 95 -8.0872 2.00000 96 -8.0657 2.00000 97 -7.9513 2.00000 98 -7.9491 2.00000 99 -7.9301 2.00000 100 -7.9061 2.00000 101 -7.8339 2.00000 102 -7.8199 2.00000 103 -7.7635 2.00000 104 -7.7250 2.00000 105 -7.6950 2.00000 106 -7.5960 2.00000 107 -7.5952 2.00000 108 -7.5544 2.00000 109 -7.5215 2.00000 110 -7.5167 2.00000 111 -7.4552 2.00000 112 -7.4490 2.00000 113 -7.3940 2.00000 114 -7.3402 2.00000 115 -7.0039 2.00000 116 -6.9693 2.00000 117 -6.7700 2.00000 118 -6.7504 2.00000 119 -6.6779 2.00000 120 -6.6491 2.00000 121 -6.6443 2.00000 122 -6.6173 2.00000 123 -6.3838 2.00000 124 -6.3783 2.00000 125 -6.2152 2.00000 126 -6.1214 2.00000 127 -6.0893 2.00000 128 -6.0583 2.00000 129 -5.8964 2.00000 130 -5.8949 2.00000 131 -5.8751 2.00000 132 -5.8708 2.00000 133 -5.4499 2.00000 134 -5.3901 2.00000 135 -5.2261 2.00000 136 -5.1944 2.00000 137 -4.9831 2.00000 138 -4.9582 2.00000 139 -4.8485 2.00000 140 -4.7787 2.00000 141 -4.4991 2.00000 142 -4.4633 2.00000 143 -4.3323 2.00000 144 -4.2908 2.00000 145 -4.2284 2.00000 146 -4.2158 2.00000 147 -3.9115 2.00000 148 -3.9107 2.00000 149 -3.7582 2.00000 150 -3.7457 2.00000 151 -3.6819 2.00000 152 -3.6811 2.00000 153 -3.4330 2.00000 154 -3.3965 2.00000 155 -2.4435 2.00000 156 -2.4055 2.00000 157 -2.1674 2.00000 158 -2.1239 2.00000 159 -1.9047 1.97350 160 -1.8886 1.92214 161 -1.4716 0.00000 162 -0.7178 0.00000 163 -0.0411 0.00000 164 0.2279 0.00000 165 0.4201 0.00000 166 0.8958 0.00000 167 1.1155 0.00000 168 1.4985 0.00000 169 1.5849 0.00000 170 1.8460 0.00000 171 2.1360 0.00000 172 2.3243 0.00000 173 2.4108 0.00000 174 2.5284 0.00000 175 2.6625 0.00000 176 2.7264 0.00000 177 2.8335 0.00000 178 2.8891 0.00000 179 3.1041 0.00000 180 3.1609 0.00000 181 3.2396 0.00000 182 3.2907 0.00000 183 3.3426 0.00000 184 3.3536 0.00000 185 3.3902 0.00000 186 3.4075 0.00000 187 3.5414 0.00000 188 3.6570 0.00000 189 3.7890 0.00000 190 3.8297 0.00000 191 3.8387 0.00000 192 3.9212 0.00000 193 4.0463 0.00000 194 4.1064 0.00000 195 4.1425 0.00000 196 4.3450 0.00000 197 4.4721 0.00000 198 4.4837 0.00000 199 4.5320 0.00000 200 4.5928 0.00000 201 4.6475 0.00000 202 4.7381 0.00000 203 4.7807 0.00000 204 4.8377 0.00000 205 4.8491 0.00000 206 5.0026 0.00000 207 5.0279 0.00000 208 5.1662 0.00000 209 5.1669 0.00000 210 5.2700 0.00000 211 5.3750 0.00000 212 5.4040 0.00000 213 5.4590 0.00000 214 5.4906 0.00000 215 5.5627 0.00000 216 5.5876 0.00000 217 5.6678 0.00000 218 5.7820 0.00000 219 5.8047 0.00000 220 5.8116 0.00000 221 5.9013 0.00000 222 5.9112 0.00000 223 5.9703 0.00000 224 6.0903 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2743 2.00000 2 -28.2743 2.00000 3 -26.3949 2.00000 4 -26.3949 2.00000 5 -25.5740 2.00000 6 -25.5740 2.00000 7 -25.3828 2.00000 8 -25.3828 2.00000 9 -25.0742 2.00000 10 -25.0742 2.00000 11 -24.9301 2.00000 12 -24.9301 2.00000 13 -24.4655 2.00000 14 -24.4655 2.00000 15 -24.4056 2.00000 16 -24.4053 2.00000 17 -24.1277 2.00000 18 -24.1277 2.00000 19 -24.0930 2.00000 20 -24.0930 2.00000 21 -23.8722 2.00000 22 -23.8722 2.00000 23 -23.3526 2.00000 24 -23.3526 2.00000 25 -23.1001 2.00000 26 -23.1001 2.00000 27 -22.1659 2.00000 28 -22.1659 2.00000 29 -21.8099 2.00000 30 -21.8099 2.00000 31 -21.5189 2.00000 32 -21.5189 2.00000 33 -21.1821 2.00000 34 -21.1820 2.00000 35 -20.3013 2.00000 36 -20.3010 2.00000 37 -20.2555 2.00000 38 -20.2552 2.00000 39 -20.0596 2.00000 40 -20.0595 2.00000 41 -14.4578 2.00000 42 -14.4578 2.00000 43 -14.2987 2.00000 44 -14.2987 2.00000 45 -13.3769 2.00000 46 -13.3769 2.00000 47 -13.3030 2.00000 48 -13.3030 2.00000 49 -13.0067 2.00000 50 -13.0067 2.00000 51 -12.7286 2.00000 52 -12.7286 2.00000 53 -12.5880 2.00000 54 -12.5880 2.00000 55 -11.6698 2.00000 56 -11.6698 2.00000 57 -11.5161 2.00000 58 -11.5161 2.00000 59 -11.3342 2.00000 60 -11.3342 2.00000 61 -11.2206 2.00000 62 -11.2206 2.00000 63 -11.0301 2.00000 64 -11.0301 2.00000 65 -10.7667 2.00000 66 -10.7665 2.00000 67 -10.6010 2.00000 68 -10.6009 2.00000 69 -10.5279 2.00000 70 -10.5279 2.00000 71 -10.0805 2.00000 72 -10.0805 2.00000 73 -9.9770 2.00000 74 -9.9770 2.00000 75 -9.8814 2.00000 76 -9.8814 2.00000 77 -9.6741 2.00000 78 -9.6741 2.00000 79 -9.6337 2.00000 80 -9.6336 2.00000 81 -9.5707 2.00000 82 -9.5707 2.00000 83 -9.4623 2.00000 84 -9.4623 2.00000 85 -8.9615 2.00000 86 -8.9614 2.00000 87 -8.5248 2.00000 88 -8.5248 2.00000 89 -8.4055 2.00000 90 -8.4055 2.00000 91 -8.2911 2.00000 92 -8.2911 2.00000 93 -8.2442 2.00000 94 -8.2442 2.00000 95 -8.0828 2.00000 96 -8.0827 2.00000 97 -7.9707 2.00000 98 -7.9707 2.00000 99 -7.8533 2.00000 100 -7.8533 2.00000 101 -7.7921 2.00000 102 -7.7921 2.00000 103 -7.6530 2.00000 104 -7.6530 2.00000 105 -7.6123 2.00000 106 -7.6123 2.00000 107 -7.5534 2.00000 108 -7.5533 2.00000 109 -7.5374 2.00000 110 -7.5374 2.00000 111 -7.5115 2.00000 112 -7.5114 2.00000 113 -7.3450 2.00000 114 -7.3450 2.00000 115 -7.0629 2.00000 116 -7.0629 2.00000 117 -6.8205 2.00000 118 -6.8204 2.00000 119 -6.6526 2.00000 120 -6.6525 2.00000 121 -6.6095 2.00000 122 -6.6094 2.00000 123 -6.4230 2.00000 124 -6.4229 2.00000 125 -6.1134 2.00000 126 -6.1134 2.00000 127 -6.0230 2.00000 128 -6.0229 2.00000 129 -5.9044 2.00000 130 -5.9044 2.00000 131 -5.8133 2.00000 132 -5.8133 2.00000 133 -5.3608 2.00000 134 -5.3608 2.00000 135 -5.2344 2.00000 136 -5.2344 2.00000 137 -4.9679 2.00000 138 -4.9679 2.00000 139 -4.7714 2.00000 140 -4.7714 2.00000 141 -4.4757 2.00000 142 -4.4756 2.00000 143 -4.3375 2.00000 144 -4.3375 2.00000 145 -4.2232 2.00000 146 -4.2232 2.00000 147 -3.9063 2.00000 148 -3.9061 2.00000 149 -3.7400 2.00000 150 -3.7398 2.00000 151 -3.7000 2.00000 152 -3.6999 2.00000 153 -3.4193 2.00000 154 -3.4193 2.00000 155 -2.4271 2.00000 156 -2.4269 2.00000 157 -2.1489 2.00000 158 -2.1486 2.00000 159 -1.8939 1.94447 160 -1.8937 1.94351 161 -1.4145 0.00000 162 -1.4145 0.00000 163 0.2991 0.00000 164 0.2991 0.00000 165 1.0738 0.00000 166 1.0738 0.00000 167 1.1292 0.00000 168 1.1292 0.00000 169 1.6428 0.00000 170 1.6428 0.00000 171 1.9655 0.00000 172 1.9655 0.00000 173 2.4313 0.00000 174 2.4313 0.00000 175 2.7644 0.00000 176 2.7644 0.00000 177 2.9291 0.00000 178 2.9291 0.00000 179 3.1266 0.00000 180 3.1266 0.00000 181 3.1909 0.00000 182 3.1909 0.00000 183 3.2886 0.00000 184 3.2886 0.00000 185 3.4003 0.00000 186 3.4003 0.00000 187 3.6147 0.00000 188 3.6147 0.00000 189 3.7164 0.00000 190 3.7164 0.00000 191 3.9568 0.00000 192 3.9568 0.00000 193 4.2247 0.00000 194 4.2247 0.00000 195 4.2868 0.00000 196 4.2868 0.00000 197 4.4009 0.00000 198 4.4009 0.00000 199 4.4418 0.00000 200 4.4418 0.00000 201 4.7082 0.00000 202 4.7083 0.00000 203 4.7759 0.00000 204 4.7759 0.00000 205 4.9348 0.00000 206 4.9348 0.00000 207 5.0126 0.00000 208 5.0126 0.00000 209 5.0992 0.00000 210 5.0992 0.00000 211 5.2998 0.00000 212 5.2998 0.00000 213 5.4305 0.00000 214 5.4305 0.00000 215 5.6302 0.00000 216 5.6302 0.00000 217 5.6813 0.00000 218 5.6813 0.00000 219 5.7138 0.00000 220 5.7138 0.00000 221 5.8514 0.00000 222 5.8514 0.00000 223 5.9177 0.00000 224 5.9177 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2710 2.00000 3 -26.3951 2.00000 4 -26.3944 2.00000 5 -25.5850 2.00000 6 -25.5576 2.00000 7 -25.3881 2.00000 8 -25.3876 2.00000 9 -25.0771 2.00000 10 -25.0596 2.00000 11 -24.9748 2.00000 12 -24.9134 2.00000 13 -24.5240 2.00000 14 -24.5175 2.00000 15 -24.4051 2.00000 16 -24.4042 2.00000 17 -24.1705 2.00000 18 -24.1634 2.00000 19 -24.0163 2.00000 20 -23.9715 2.00000 21 -23.8878 2.00000 22 -23.8274 2.00000 23 -23.3559 2.00000 24 -23.3557 2.00000 25 -23.1049 2.00000 26 -23.0909 2.00000 27 -22.1637 2.00000 28 -22.1630 2.00000 29 -21.8416 2.00000 30 -21.8313 2.00000 31 -21.5135 2.00000 32 -21.4732 2.00000 33 -21.2074 2.00000 34 -21.1497 2.00000 35 -20.3179 2.00000 36 -20.2891 2.00000 37 -20.2660 2.00000 38 -20.2659 2.00000 39 -20.0732 2.00000 40 -20.0311 2.00000 41 -14.5512 2.00000 42 -14.4919 2.00000 43 -14.3037 2.00000 44 -14.2934 2.00000 45 -13.5406 2.00000 46 -13.3897 2.00000 47 -13.2935 2.00000 48 -13.2701 2.00000 49 -13.0494 2.00000 50 -13.0144 2.00000 51 -12.8450 2.00000 52 -12.7779 2.00000 53 -12.5457 2.00000 54 -12.3822 2.00000 55 -11.6906 2.00000 56 -11.6222 2.00000 57 -11.5173 2.00000 58 -11.5130 2.00000 59 -11.3185 2.00000 60 -11.2127 2.00000 61 -11.1514 2.00000 62 -11.1110 2.00000 63 -10.9744 2.00000 64 -10.9573 2.00000 65 -10.8079 2.00000 66 -10.7298 2.00000 67 -10.6864 2.00000 68 -10.5835 2.00000 69 -10.4677 2.00000 70 -10.4385 2.00000 71 -10.0516 2.00000 72 -10.0343 2.00000 73 -9.9633 2.00000 74 -9.9424 2.00000 75 -9.9157 2.00000 76 -9.9062 2.00000 77 -9.8011 2.00000 78 -9.7173 2.00000 79 -9.6995 2.00000 80 -9.5956 2.00000 81 -9.5889 2.00000 82 -9.5000 2.00000 83 -9.4377 2.00000 84 -9.3837 2.00000 85 -9.0284 2.00000 86 -9.0275 2.00000 87 -8.6139 2.00000 88 -8.5045 2.00000 89 -8.4312 2.00000 90 -8.4105 2.00000 91 -8.3893 2.00000 92 -8.2948 2.00000 93 -8.1694 2.00000 94 -8.1450 2.00000 95 -8.1282 2.00000 96 -8.0375 2.00000 97 -7.9911 2.00000 98 -7.9594 2.00000 99 -7.9198 2.00000 100 -7.9048 2.00000 101 -7.8072 2.00000 102 -7.7646 2.00000 103 -7.6934 2.00000 104 -7.6906 2.00000 105 -7.6409 2.00000 106 -7.6193 2.00000 107 -7.5655 2.00000 108 -7.5526 2.00000 109 -7.5251 2.00000 110 -7.5008 2.00000 111 -7.4707 2.00000 112 -7.4485 2.00000 113 -7.3994 2.00000 114 -7.3396 2.00000 115 -7.1108 2.00000 116 -7.0440 2.00000 117 -6.8596 2.00000 118 -6.7614 2.00000 119 -6.6579 2.00000 120 -6.6385 2.00000 121 -6.6271 2.00000 122 -6.5496 2.00000 123 -6.4458 2.00000 124 -6.2642 2.00000 125 -6.1928 2.00000 126 -6.1444 2.00000 127 -6.1235 2.00000 128 -6.0806 2.00000 129 -5.9122 2.00000 130 -5.8983 2.00000 131 -5.8722 2.00000 132 -5.8565 2.00000 133 -5.4770 2.00000 134 -5.3492 2.00000 135 -5.2047 2.00000 136 -5.1902 2.00000 137 -4.9674 2.00000 138 -4.9567 2.00000 139 -4.8425 2.00000 140 -4.8108 2.00000 141 -4.5090 2.00000 142 -4.4443 2.00000 143 -4.3529 2.00000 144 -4.2971 2.00000 145 -4.2234 2.00000 146 -4.2017 2.00000 147 -3.9186 2.00000 148 -3.8996 2.00000 149 -3.7783 2.00000 150 -3.7282 2.00000 151 -3.7092 2.00000 152 -3.6783 2.00000 153 -3.4196 2.00000 154 -3.3969 2.00000 155 -2.4619 2.00000 156 -2.3971 2.00000 157 -2.1681 2.00000 158 -2.1162 2.00000 159 -1.8950 1.94826 160 -1.8947 1.94716 161 -1.1668 0.00000 162 -1.1060 0.00000 163 -0.1502 0.00000 164 0.0268 0.00000 165 0.7596 0.00000 166 0.9771 0.00000 167 1.3167 0.00000 168 1.5816 0.00000 169 1.7731 0.00000 170 1.8727 0.00000 171 2.0044 0.00000 172 2.0593 0.00000 173 2.5147 0.00000 174 2.5221 0.00000 175 2.5944 0.00000 176 2.7439 0.00000 177 2.8055 0.00000 178 2.8634 0.00000 179 3.0195 0.00000 180 3.0600 0.00000 181 3.2161 0.00000 182 3.2674 0.00000 183 3.3010 0.00000 184 3.3641 0.00000 185 3.4096 0.00000 186 3.4319 0.00000 187 3.5739 0.00000 188 3.6161 0.00000 189 3.6746 0.00000 190 3.7371 0.00000 191 3.8585 0.00000 192 3.8707 0.00000 193 4.0524 0.00000 194 4.1938 0.00000 195 4.2860 0.00000 196 4.3035 0.00000 197 4.4063 0.00000 198 4.4793 0.00000 199 4.5455 0.00000 200 4.5508 0.00000 201 4.6922 0.00000 202 4.7860 0.00000 203 4.8166 0.00000 204 4.9091 0.00000 205 4.9773 0.00000 206 5.0068 0.00000 207 5.0389 0.00000 208 5.1138 0.00000 209 5.2351 0.00000 210 5.2581 0.00000 211 5.3451 0.00000 212 5.3615 0.00000 213 5.4918 0.00000 214 5.4937 0.00000 215 5.5415 0.00000 216 5.5997 0.00000 217 5.6389 0.00000 218 5.6632 0.00000 219 5.7478 0.00000 220 5.8029 0.00000 221 5.8123 0.00000 222 5.8882 0.00000 223 5.9405 0.00000 224 5.9626 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.958 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.917 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.005 -0.040 0.023 -0.001 0.005 -0.004 0.009 0.011 -0.010 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.011 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289240 Edisp (eV): -5.22881 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78831.01653 79022.80839-85534.59576 -313.45836 556.80390 108.52230 Hartree 83647.76145 83902.88058-77947.67360 -124.10505 262.15617 88.07612 E(xc) -1470.01409 -1470.24420 -1472.79229 -1.04056 1.58487 0.18046 Local ************************159141.05181 389.44008 -746.38301 -199.10020 n-local -844.01626 -837.90069 -852.68809 -1.96598 1.93373 0.68005 augment 206.66429 210.76359 218.50032 3.07588 -4.79726 0.27861 Kinetic 6061.78996 6107.02568 6238.19696 47.92376 -70.61563 1.62141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67999 -6.73231 -5.84170 0.03131 0.15586 -0.06843 ------------------------------------------------------------------------------------- Total 2.30362 -3.18112 -3.10370 -0.09892 0.83864 0.19031 in kB 1.98849 -2.74595 -2.67912 -0.08539 0.72391 0.16428 external pressure = -1.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.346E+01 -.496E+00 0.148E+03 -.264E+01 0.704E+00 -.149E+03 -.833E+00 -.226E+00 0.134E+01 -.109E-03 0.693E-03 0.149E-02 0.346E+01 -.495E+00 0.148E+03 -.264E+01 0.704E+00 -.149E+03 -.833E+00 -.226E+00 0.134E+01 0.646E-04 -.298E-03 0.142E-02 0.330E+01 -.248E+01 -.279E+03 -.354E+01 0.194E+01 0.278E+03 0.219E+00 0.533E+00 0.132E+01 0.346E-04 0.208E-04 -.504E-03 0.330E+01 -.248E+01 -.279E+03 -.354E+01 0.194E+01 0.278E+03 0.219E+00 0.533E+00 0.132E+01 0.359E-04 -.160E-05 -.511E-03 -.580E+01 -.122E+02 -.289E+03 0.466E+01 0.137E+02 0.283E+03 0.119E+01 -.151E+01 0.541E+01 -.197E-03 -.106E-02 0.463E-02 0.351E+01 0.560E+01 0.994E+03 -.507E+01 -.815E+01 -.100E+04 0.156E+01 0.247E+01 0.618E+01 -.142E-02 -.866E-03 0.716E-03 -.580E+01 -.122E+02 -.289E+03 0.466E+01 0.137E+02 0.283E+03 0.119E+01 -.151E+01 0.541E+01 -.228E-03 -.125E-02 0.443E-02 0.351E+01 0.560E+01 0.994E+03 -.507E+01 -.815E+01 -.100E+04 0.156E+01 0.247E+01 0.618E+01 -.165E-02 -.680E-03 0.563E-02 -.186E+03 0.107E+03 -.203E+03 0.221E+03 -.128E+03 0.195E+03 -.353E+02 0.211E+02 0.852E+01 0.594E-03 0.151E-02 0.556E-02 0.209E+03 -.161E+03 0.110E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.288E+02 0.151E+02 -.637E-02 -.231E-02 0.104E-02 -.186E+03 0.107E+03 -.203E+03 0.221E+03 -.128E+03 0.195E+03 -.353E+02 0.211E+02 0.852E+01 0.573E-03 0.157E-02 0.584E-02 0.209E+03 -.161E+03 0.110E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.288E+02 0.151E+02 -.245E-02 -.858E-02 0.959E-03 -.334E+02 -.101E+03 -.827E+03 0.370E+02 0.113E+03 0.859E+03 -.359E+01 -.129E+02 -.317E+02 0.247E-02 -.182E-02 0.305E-02 -.246E+01 0.222E+03 0.127E+04 0.272E+01 -.261E+03 -.131E+04 -.233E+00 0.394E+02 0.365E+02 -.231E-02 -.933E-03 0.510E-02 -.334E+02 -.101E+03 -.827E+03 0.370E+02 0.113E+03 0.859E+03 -.359E+01 -.129E+02 -.317E+02 0.246E-02 -.192E-02 0.301E-02 -.246E+01 0.222E+03 0.127E+04 0.272E+01 -.261E+03 -.131E+04 -.233E+00 0.394E+02 0.365E+02 -.223E-02 -.728E-02 0.193E-02 0.621E+01 -.185E+03 0.820E+02 -.768E+01 0.222E+03 -.117E+03 0.146E+01 -.363E+02 0.349E+02 0.497E-03 0.139E-02 0.886E-02 0.561E+02 0.110E+03 0.499E+03 -.615E+02 -.124E+03 -.469E+03 0.542E+01 0.140E+02 -.298E+02 -.161E-02 0.320E-02 -.295E-04 0.621E+01 -.185E+03 0.820E+02 -.768E+01 0.222E+03 -.117E+03 0.146E+01 -.363E+02 0.349E+02 0.417E-03 0.844E-03 0.881E-02 0.561E+02 0.110E+03 0.499E+03 -.615E+02 -.124E+03 -.469E+03 0.542E+01 0.140E+02 -.298E+02 -.263E-02 -.384E-03 0.626E-02 0.176E+03 0.147E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.483E+01 0.553E-02 0.122E-02 0.629E-02 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.701E+01 -.220E-02 -.277E-02 0.279E-02 0.176E+03 0.147E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.483E+01 0.547E-02 0.118E-02 0.599E-02 -.244E+03 -.947E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.353E+02 -.185E+02 0.701E+01 0.229E-02 0.110E-02 0.378E-02 -.204E+02 -.219E+02 0.227E+03 0.123E+02 0.232E+02 -.266E+03 0.809E+01 -.133E+01 0.389E+02 -.393E-02 -.102E-02 0.977E-02 0.241E+02 0.375E+02 0.583E+03 -.173E+02 -.485E+02 -.556E+03 -.677E+01 0.110E+02 -.265E+02 0.280E-02 0.153E-02 0.346E-02 -.204E+02 -.219E+02 0.227E+03 0.123E+02 0.232E+02 -.266E+03 0.809E+01 -.133E+01 0.389E+02 -.421E-02 -.205E-02 0.104E-01 0.241E+02 0.375E+02 0.583E+03 -.173E+02 -.485E+02 -.556E+03 -.677E+01 0.110E+02 -.265E+02 0.512E-02 -.319E-02 0.269E-02 -.342E+02 0.295E+02 0.635E+02 0.717E+02 -.413E+02 -.458E+02 -.374E+02 0.118E+02 -.177E+02 -.356E-02 0.495E-02 0.105E-02 0.516E+02 -.571E+02 0.778E+03 -.773E+02 0.679E+02 -.770E+03 0.257E+02 -.108E+02 -.770E+01 0.292E-02 -.326E-02 0.539E-02 -.342E+02 0.295E+02 0.635E+02 0.717E+02 -.413E+02 -.458E+02 -.374E+02 0.118E+02 -.177E+02 -.381E-02 0.600E-02 0.744E-03 0.516E+02 -.571E+02 0.778E+03 -.773E+02 0.679E+02 -.770E+03 0.257E+02 -.108E+02 -.770E+01 0.491E-02 0.308E-02 0.499E-02 0.482E+02 -.246E+02 0.188E+03 -.688E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.282E+02 -.444E-02 -.210E-02 0.787E-02 -.520E+02 -.730E+01 0.505E+03 0.369E+02 -.796E+01 -.481E+03 0.152E+02 0.153E+02 -.245E+02 -.178E-02 -.515E-03 -.251E-03 0.482E+02 -.246E+02 0.188E+03 -.688E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.282E+02 -.452E-02 -.312E-02 0.539E-02 -.520E+02 -.730E+01 0.505E+03 0.369E+02 -.796E+01 -.481E+03 0.152E+02 0.153E+02 -.245E+02 -.404E-04 -.881E-03 0.253E-02 0.778E+01 -.249E+01 -.748E+03 -.244E+02 0.382E+01 0.776E+03 0.166E+02 -.133E+01 -.270E+02 -.313E-02 0.884E-04 -.716E-03 0.823E+01 0.396E+01 -.108E+04 -.249E+02 0.162E+02 0.110E+04 0.166E+02 -.201E+02 -.274E+02 0.406E-02 0.137E-02 -.469E-02 0.778E+01 -.249E+01 -.748E+03 -.244E+02 0.382E+01 0.776E+03 0.166E+02 -.133E+01 -.270E+02 -.314E-02 0.699E-05 -.666E-03 0.823E+01 0.396E+01 -.108E+04 -.249E+02 0.162E+02 0.110E+04 0.166E+02 -.201E+02 -.274E+02 0.405E-02 0.134E-02 -.473E-02 0.594E+01 0.275E+01 -.811E+03 0.822E+01 -.675E+00 0.839E+03 -.142E+02 -.207E+01 -.279E+02 0.309E-02 0.113E-02 -.906E-03 -.289E+02 0.176E+02 -.105E+04 0.658E+02 -.103E+02 0.106E+04 -.369E+02 -.725E+01 -.750E+01 0.551E-02 0.348E-02 -.222E-02 0.594E+01 0.275E+01 -.811E+03 0.822E+01 -.675E+00 0.839E+03 -.142E+02 -.207E+01 -.279E+02 0.308E-02 0.120E-02 -.955E-03 -.289E+02 0.176E+02 -.105E+04 0.658E+02 -.103E+02 0.106E+04 -.369E+02 -.725E+01 -.750E+01 0.550E-02 0.349E-02 -.219E-02 -.121E+02 -.418E+02 -.109E+04 0.256E+02 0.499E+02 0.105E+04 -.135E+02 -.801E+01 0.380E+02 0.156E-02 -.276E-02 -.295E-02 0.799E+01 -.347E+01 -.431E+03 -.749E+01 0.128E+02 0.458E+03 -.487E+00 -.931E+01 -.270E+02 0.272E-02 0.383E-02 0.478E-02 -.121E+02 -.418E+02 -.109E+04 0.256E+02 0.499E+02 0.105E+04 -.135E+02 -.801E+01 0.380E+02 0.156E-02 -.274E-02 -.296E-02 0.799E+01 -.347E+01 -.431E+03 -.749E+01 0.128E+02 0.458E+03 -.487E+00 -.931E+01 -.270E+02 0.269E-02 0.396E-02 0.495E-02 0.149E+02 -.431E+02 -.295E+02 -.174E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.573E+01 -.880E-04 -.155E-03 0.105E-02 0.273E+01 0.162E+02 0.173E+03 -.899E+00 -.192E+02 -.177E+03 -.186E+01 0.300E+01 0.481E+01 -.390E-03 0.500E-03 0.738E-03 0.149E+02 -.431E+02 -.295E+02 -.174E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.573E+01 -.105E-03 -.222E-03 0.115E-02 0.272E+01 0.162E+02 0.173E+03 -.899E+00 -.192E+02 -.177E+03 -.186E+01 0.300E+01 0.481E+01 0.455E-03 -.630E-03 0.209E-03 -.460E+02 0.325E+02 -.302E+01 0.516E+02 -.374E+02 0.640E+01 -.563E+01 0.489E+01 -.337E+01 -.131E-03 0.101E-03 0.120E-02 0.372E+02 -.222E+02 0.129E+03 -.421E+02 0.272E+02 -.130E+03 0.487E+01 -.499E+01 0.188E+01 -.165E-03 0.692E-03 0.236E-03 -.460E+02 0.325E+02 -.302E+01 0.516E+02 -.374E+02 0.640E+01 -.563E+01 0.489E+01 -.337E+01 -.180E-03 -.661E-04 0.125E-02 0.372E+02 -.222E+02 0.129E+03 -.421E+02 0.272E+02 -.130E+03 0.487E+01 -.499E+01 0.188E+01 0.174E-03 -.330E-03 0.709E-03 0.528E+02 0.469E+02 0.569E+02 -.585E+02 -.519E+02 -.602E+02 0.572E+01 0.499E+01 0.333E+01 -.163E-03 0.168E-03 0.842E-03 -.375E+02 -.220E+02 0.115E+03 0.440E+02 0.256E+02 -.115E+03 -.638E+01 -.358E+01 -.678E+00 -.315E-03 -.411E-03 0.726E-03 0.528E+02 0.469E+02 0.569E+02 -.585E+02 -.519E+02 -.602E+02 0.572E+01 0.499E+01 0.333E+01 -.215E-03 0.406E-03 0.826E-03 -.375E+02 -.220E+02 0.115E+03 0.440E+02 0.256E+02 -.115E+03 -.638E+01 -.358E+01 -.678E+00 0.308E-03 0.529E-03 0.252E-03 0.336E+02 -.628E+02 0.123E+02 -.369E+02 0.704E+02 -.121E+02 0.328E+01 -.755E+01 -.199E+00 0.530E-04 -.169E-03 0.890E-03 -.117E+02 0.265E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.858E+00 0.587E+01 0.452E+01 -.129E-03 -.703E-03 0.311E-03 0.336E+02 -.628E+02 0.123E+02 -.369E+02 0.704E+02 -.121E+02 0.328E+01 -.755E+01 -.199E+00 0.102E-04 -.438E-04 0.728E-03 -.117E+02 0.265E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.858E+00 0.587E+01 0.452E+01 0.378E-03 0.933E-03 0.367E-03 -.672E+02 -.788E+01 0.644E+02 0.748E+02 0.780E+01 -.665E+02 -.757E+01 0.622E-01 0.213E+01 0.349E-03 -.818E-04 0.102E-02 -.263E+01 -.301E+01 0.158E+03 -.229E+00 0.354E+01 -.163E+03 0.287E+01 -.527E+00 0.457E+01 -.182E-03 -.129E-03 0.175E-03 -.672E+02 -.788E+01 0.644E+02 0.748E+02 0.780E+01 -.665E+02 -.757E+01 0.622E-01 0.213E+01 0.237E-03 -.285E-03 0.551E-03 -.263E+01 -.301E+01 0.158E+03 -.229E+00 0.354E+01 -.163E+03 0.287E+01 -.527E+00 0.457E+01 0.615E-03 -.166E-03 0.107E-02 0.305E+02 0.341E+02 0.826E+02 -.329E+02 -.386E+02 -.866E+02 0.242E+01 0.447E+01 0.400E+01 -.228E-03 -.179E-03 0.109E-02 -.609E+02 -.385E+02 0.107E+03 0.677E+02 0.428E+02 -.109E+03 -.679E+01 -.422E+01 0.120E+01 -.143E-03 -.257E-03 0.379E-03 0.305E+02 0.341E+02 0.826E+02 -.329E+02 -.386E+02 -.866E+02 0.242E+01 0.447E+01 0.400E+01 -.176E-03 -.231E-03 0.367E-03 -.609E+02 -.385E+02 0.107E+03 0.677E+02 0.428E+02 -.109E+03 -.679E+01 -.422E+01 0.120E+01 -.851E-04 -.988E-04 0.684E-03 0.470E+01 -.172E+02 -.461E+02 -.598E+01 0.212E+02 0.409E+02 0.128E+01 -.398E+01 0.523E+01 -.167E-03 -.849E-04 0.388E-03 0.156E+02 0.678E+02 -.156E+03 -.164E+02 -.754E+02 0.155E+03 0.825E+00 0.758E+01 0.175E+01 0.118E-03 0.104E-03 -.506E-03 0.470E+01 -.172E+02 -.461E+02 -.598E+01 0.212E+02 0.409E+02 0.128E+01 -.398E+01 0.523E+01 -.168E-03 -.995E-04 0.409E-03 0.156E+02 0.678E+02 -.156E+03 -.164E+02 -.754E+02 0.155E+03 0.825E+00 0.758E+01 0.175E+01 0.117E-03 0.105E-03 -.515E-03 -.482E+02 0.146E+02 -.968E+02 0.542E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.156E-03 -.281E-04 0.667E-04 -.494E+02 -.145E+02 -.138E+03 0.553E+02 0.165E+02 0.135E+03 -.582E+01 -.201E+01 0.384E+01 -.153E-03 -.335E-04 -.294E-03 -.482E+02 0.146E+02 -.968E+02 0.542E+02 -.184E+02 0.951E+02 -.597E+01 0.385E+01 0.169E+01 -.158E-03 -.465E-04 0.724E-04 -.494E+02 -.145E+02 -.138E+03 0.553E+02 0.165E+02 0.135E+03 -.582E+01 -.201E+01 0.384E+01 -.154E-03 -.398E-04 -.301E-03 0.418E+02 0.189E+02 -.111E+03 -.473E+02 -.228E+02 0.110E+03 0.550E+01 0.392E+01 0.154E+01 -.280E-04 -.152E-03 0.399E-04 0.711E+02 -.289E+02 -.211E+03 -.784E+02 0.320E+02 0.214E+03 0.718E+01 -.306E+01 -.299E+01 0.973E-04 0.237E-03 -.428E-03 0.418E+02 0.189E+02 -.111E+03 -.473E+02 -.228E+02 0.110E+03 0.550E+01 0.392E+01 0.154E+01 -.288E-04 -.136E-03 0.353E-04 0.711E+02 -.289E+02 -.211E+03 -.784E+02 0.320E+02 0.214E+03 0.718E+01 -.306E+01 -.299E+01 0.968E-04 0.239E-03 -.424E-03 -.333E+01 -.183E+02 -.523E+02 0.441E+01 0.224E+02 0.469E+02 -.110E+01 -.409E+01 0.542E+01 0.263E-03 0.607E-04 0.387E-03 0.711E+01 0.485E+02 -.131E+03 -.887E+01 -.543E+02 0.127E+03 0.176E+01 0.588E+01 0.383E+01 0.121E-03 -.110E-03 -.621E-03 -.333E+01 -.183E+02 -.523E+02 0.441E+01 0.224E+02 0.469E+02 -.110E+01 -.409E+01 0.542E+01 0.261E-03 0.755E-04 0.366E-03 0.711E+01 0.485E+02 -.131E+03 -.887E+01 -.543E+02 0.127E+03 0.176E+01 0.588E+01 0.383E+01 0.120E-03 -.111E-03 -.612E-03 0.623E+02 -.440E+02 -.223E+03 -.684E+02 0.483E+02 0.227E+03 0.615E+01 -.423E+01 -.384E+01 -.701E-04 -.205E-03 -.412E-03 0.385E+02 0.474E+01 -.514E+01 -.450E+02 -.565E+01 0.629E+00 0.654E+01 0.894E+00 0.449E+01 -.919E-04 0.283E-04 0.793E-03 0.623E+02 -.440E+02 -.223E+03 -.684E+02 0.483E+02 0.227E+03 0.615E+01 -.423E+01 -.384E+01 -.705E-04 -.204E-03 -.413E-03 0.385E+02 0.474E+01 -.514E+01 -.450E+02 -.565E+01 0.629E+00 0.654E+01 0.894E+00 0.449E+01 -.991E-04 0.582E-04 0.833E-03 -.379E+02 0.478E+02 -.239E+03 0.417E+02 -.531E+02 0.244E+03 -.378E+01 0.531E+01 -.530E+01 -.363E-04 0.508E-05 -.575E-03 -.324E+02 0.183E+02 -.112E+02 0.387E+02 -.207E+02 0.737E+01 -.630E+01 0.231E+01 0.383E+01 0.706E-04 0.265E-03 0.919E-03 -.379E+02 0.478E+02 -.239E+03 0.417E+02 -.531E+02 0.244E+03 -.378E+01 0.531E+01 -.530E+01 -.363E-04 0.332E-05 -.575E-03 -.324E+02 0.183E+02 -.112E+02 0.387E+02 -.207E+02 0.737E+01 -.630E+01 0.231E+01 0.383E+01 0.705E-04 0.241E-03 0.871E-03 ----------------------------------------------------------------------------------------------- 0.158E+02 0.423E+02 0.976E+02 0.178E-12 0.316E-12 0.371E-12 -.158E+02 -.422E+02 -.977E+02 0.138E-01 -.423E-02 0.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13968 -0.10793 15.12607 0.006050 -0.012427 -0.013750 3.46555 4.84237 15.12607 0.006050 -0.012427 -0.013750 6.90372 9.11370 21.19136 -0.012999 -0.021076 0.020074 3.29848 4.16341 21.19136 -0.012999 -0.021076 0.020074 3.15706 8.14186 18.86921 0.060767 -0.015155 0.000287 3.84957 1.63605 12.60113 -0.004934 -0.076705 -0.049850 6.76230 3.19157 18.86921 0.060767 -0.015155 0.000287 0.24433 6.58634 12.60113 -0.004934 -0.076705 -0.049850 0.79939 2.38219 18.70663 0.000529 0.025988 0.011226 6.39279 7.59287 12.38893 0.012179 0.014933 -0.006625 4.40463 7.33248 18.70663 0.000529 0.025988 0.011226 2.78755 2.64258 12.38893 0.012179 0.014933 -0.006625 3.22692 8.79607 20.27626 -0.019526 0.023383 0.033461 3.85584 0.55919 11.64147 0.025480 0.038431 0.027619 6.83215 3.84577 20.27626 -0.019526 0.023383 0.033461 0.25060 5.50949 11.64147 0.025480 0.038431 0.027619 3.05110 9.18344 17.87400 -0.013589 0.001543 0.028675 3.62363 1.02130 14.03119 -0.003970 0.007420 0.035870 6.65634 4.23314 17.87400 -0.013589 0.001543 0.028675 0.01839 5.97160 14.03119 -0.003970 0.007420 0.035870 1.99689 7.21203 18.89173 -0.033449 -0.015318 0.000607 5.18772 2.34172 12.69351 -0.047678 -0.016040 -0.007463 5.60213 2.26173 18.89173 -0.033449 -0.015318 0.000607 1.58249 7.29201 12.69351 -0.047678 -0.016040 -0.007463 1.27487 0.76688 16.40497 0.008313 -0.023971 0.006853 5.37981 8.89227 14.31993 0.034042 -0.009597 -0.019935 4.88011 5.71718 16.40497 0.008313 -0.023971 0.006853 1.77457 3.94198 14.31993 0.034042 -0.009597 -0.019935 2.05473 4.99764 16.81851 0.009978 0.007235 0.015609 4.85526 4.75701 13.72714 -0.028705 -0.028873 -0.002843 5.65996 0.04734 16.81851 0.009978 0.007235 0.015609 1.25003 9.70730 13.72714 -0.028705 -0.028873 -0.002843 0.53928 7.81005 15.83756 0.008019 -0.004609 -0.005230 6.61978 1.92601 14.72849 -0.010701 0.012465 -0.016162 4.14451 2.85976 15.83756 0.008019 -0.004609 -0.005230 3.01455 6.87630 14.72849 -0.010701 0.012465 -0.016162 1.17074 0.61172 20.57205 0.033813 -0.013781 0.004313 1.30584 7.93921 21.93138 -0.011463 0.017145 -0.012684 4.77597 5.56201 20.57205 0.033813 -0.013781 0.004313 4.91108 2.98891 21.93138 -0.011463 0.017145 -0.012684 1.68521 5.41489 20.78035 -0.013017 -0.002886 -0.028083 2.00248 2.72308 22.07565 -0.000175 -0.001819 -0.024528 5.29044 0.46460 20.78035 -0.013017 -0.002886 -0.028083 5.60772 7.67338 22.07565 -0.000175 -0.001819 -0.024528 3.41328 5.05573 23.14616 0.001148 0.027434 -0.011270 3.23080 3.23333 19.43390 0.009528 0.004623 -0.020087 7.01851 0.10544 23.14616 0.001148 0.027434 -0.011270 6.83603 8.18362 19.43390 0.009528 0.004623 -0.020087 0.98466 1.38935 17.09718 0.004442 0.019880 0.024910 5.70890 8.37743 13.48225 -0.021744 0.002595 0.013103 4.58990 6.33964 17.09718 0.004442 0.019880 0.024910 2.10366 3.42714 13.48225 -0.021744 0.002595 0.013103 1.94170 0.19111 16.83163 -0.009548 -0.012316 -0.013688 4.70977 9.58947 14.04634 -0.019681 -0.006244 -0.011266 5.54694 5.14141 16.83163 -0.009548 -0.012316 -0.013688 1.10453 4.63917 14.04634 -0.019681 -0.006244 -0.011266 1.36443 4.42678 16.42457 -0.001243 0.020227 0.002869 5.72995 5.23082 13.81503 0.024102 0.001863 -0.006093 4.96966 9.37708 16.42457 -0.001243 0.020227 0.002869 2.12471 0.28053 13.81503 0.024102 0.001863 -0.006093 1.64682 5.88795 16.83126 -0.012204 0.006952 -0.018268 4.98550 3.96532 13.13348 0.010920 0.007223 0.010318 5.25206 0.93766 16.83126 -0.012204 0.006952 -0.018268 1.38026 8.91562 13.13348 0.010920 0.007223 0.010318 1.49022 7.79865 15.56436 -0.019796 -0.005977 0.007101 6.06265 2.04336 13.84491 0.003134 -0.008913 0.017244 5.09545 2.84835 15.56436 -0.019796 -0.005977 0.007101 2.45742 6.99366 13.84491 0.003134 -0.008913 0.017244 0.17749 7.10174 15.18752 0.006640 0.022540 -0.009477 0.23288 2.43970 14.57310 0.012364 0.004806 -0.006044 3.78273 2.15145 15.18752 0.006640 0.022540 -0.009477 3.83812 7.38999 14.57310 0.012364 0.004806 -0.006044 0.98385 1.21464 19.77342 -0.017691 -0.002271 -0.011351 1.20919 6.98216 21.69765 -0.001261 -0.015417 -0.011208 4.58909 6.16493 19.77342 -0.017691 -0.002271 -0.011351 4.81442 2.03187 21.69765 -0.001261 -0.015417 -0.011208 1.98689 0.08238 20.32993 -0.009604 0.024748 0.032613 2.10724 8.20535 21.38845 0.012280 0.011270 -0.006938 5.59213 5.03267 20.32993 -0.009604 0.024748 0.032613 5.71248 3.25506 21.38845 0.012280 0.011270 -0.006938 0.88370 4.84539 20.54109 0.045279 0.007804 -0.002703 1.16045 3.07136 22.41401 -0.016320 -0.010398 -0.014113 4.48893 -0.10491 20.54109 0.045279 0.007804 -0.002703 4.76568 8.02166 22.41401 -0.016320 -0.010398 -0.014113 1.84016 6.01697 19.97809 0.006784 -0.019214 0.021538 1.73701 1.91349 21.54149 0.014170 0.050904 0.015319 5.44539 1.06668 19.97809 0.006784 -0.019214 0.021538 5.34224 6.86378 21.54149 0.014170 0.050904 0.015319 2.70207 5.52840 23.61216 -0.000777 -0.011814 -0.017609 2.42787 3.11770 18.87409 0.000834 -0.000345 0.006808 6.30731 0.57811 23.61216 -0.000777 -0.011814 -0.017609 6.03311 8.06799 18.87409 0.000834 -0.000345 0.006808 0.22467 -0.50228 23.78318 0.000387 -0.003411 0.004576 0.43045 7.88549 18.93772 -0.021107 -0.022833 0.006273 3.82990 4.44802 23.78318 0.000387 -0.003411 0.004576 4.03568 2.93520 18.93772 -0.021107 -0.022833 0.006273 ----------------------------------------------------------------------------------- total drift: 0.002183 -0.000417 -0.001137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5913166039 eV energy without entropy= -504.5774922039 energy(sigma->0) = -504.58440440 d Force = 0.1126162E-02[ 0.161E-04, 0.224E-02] d Energy = 0.1154472E-02-0.283E-04 d Force =-0.1847224E+02[-0.184E+02,-0.185E+02] d Ewald =-0.1847224E+02 0.861E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1644265E-02 (-0.6521101E-01) number of electron 320.0000010 magnetization augmentation part 24.2893787 magnetization free energy = -0.499360859868E+03 energy without entropy= -0.499348415243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2260645E-02 (-0.1523372E-02) number of electron 320.0000010 magnetization augmentation part 24.2678689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4422 0.4422 free energy = -0.499363120513E+03 energy without entropy= -0.499344887998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4415927E-03 (-0.1378718E-03) number of electron 320.0000010 magnetization augmentation part 24.2968742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6506 1.0853 0.2160 free energy = -0.499362678920E+03 energy without entropy= -0.499353076115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6509046E-03 (-0.3375519E-04) number of electron 320.0000010 magnetization augmentation part 24.2860158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 2.0127 0.9814 0.2142 free energy = -0.499362028015E+03 energy without entropy= -0.499348462737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5891518E-05 (-0.2358522E-04) number of electron 320.0000010 magnetization augmentation part 24.2843549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0801 2.0976 0.2148 1.0040 1.0040 free energy = -0.499362033907E+03 energy without entropy= -0.499347875734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5909278E-05 (-0.6481222E-05) number of electron 320.0000010 magnetization augmentation part 24.2843549 magnetization free energy = -0.499362027998E+03 energy without entropy= -0.499348328864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5371 2 -41.5371 3 -44.5525 4 -44.5525 5 -99.8391 6 -96.0011 7 -99.8391 8 -96.0019 9 -79.6243 10 -75.6973 11 -79.6243 12 -75.6955 13 -79.8387 14 -75.2954 15 -79.8387 16 -75.2979 17 -79.1751 18 -76.1367 19 -79.1751 20 -76.1369 21 -79.5225 22 -75.9402 23 -79.5225 24 -75.9418 25 -78.3538 26 -77.0276 27 -78.3538 28 -77.0275 29 -78.6080 30 -76.5370 31 -78.6080 32 -76.5372 33 -77.4903 34 -77.3440 35 -77.4903 36 -77.3440 37 -80.5639 38 -80.5952 39 -80.5639 40 -80.5952 41 -80.4630 42 -80.8125 43 -80.4630 44 -80.8125 45 -81.7279 46 -79.8093 47 -81.7279 48 -79.8093 49 -42.2824 50 -39.4974 51 -42.2824 52 -39.4971 53 -42.0894 54 -40.1862 55 -42.0894 56 -40.1863 57 -42.3374 58 -39.7891 59 -42.3375 60 -39.7891 61 -42.3266 62 -39.7261 63 -42.3266 64 -39.7264 65 -41.1891 66 -39.6101 67 -41.1891 68 -39.6104 69 -40.1839 70 -41.0928 71 -40.1838 72 -41.0929 73 -43.3517 74 -44.1232 75 -43.3517 76 -44.1232 77 -43.8217 78 -43.8098 79 -43.8217 80 -43.8098 81 -43.4914 82 -44.9198 83 -43.4914 84 -44.9198 85 -43.3971 86 -43.8015 87 -43.3971 88 -43.8015 89 -45.5978 90 -43.2021 91 -45.5978 92 -43.2021 93 -45.4701 94 -43.0666 95 -45.4701 96 -43.0666 E-fermi : -1.8261 XC(G=0): -4.3233 alpha+bet : -3.1374 Fermi energy: -1.8260963829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2851 2.00000 2 -28.2682 2.00000 3 -26.4005 2.00000 4 -26.3935 2.00000 5 -25.6055 2.00000 6 -25.5606 2.00000 7 -25.3738 2.00000 8 -25.3432 2.00000 9 -25.2058 2.00000 10 -25.0409 2.00000 11 -24.9158 2.00000 12 -24.9098 2.00000 13 -24.4696 2.00000 14 -24.4638 2.00000 15 -24.4160 2.00000 16 -24.3957 2.00000 17 -24.1316 2.00000 18 -24.1262 2.00000 19 -24.1038 2.00000 20 -24.0916 2.00000 21 -23.9333 2.00000 22 -23.8172 2.00000 23 -23.3557 2.00000 24 -23.3419 2.00000 25 -23.1083 2.00000 26 -23.0938 2.00000 27 -22.1673 2.00000 28 -22.1625 2.00000 29 -21.8110 2.00000 30 -21.8102 2.00000 31 -21.5595 2.00000 32 -21.4728 2.00000 33 -21.2181 2.00000 34 -21.1248 2.00000 35 -20.3328 2.00000 36 -20.2927 2.00000 37 -20.2678 2.00000 38 -20.2317 2.00000 39 -20.0953 2.00000 40 -20.0114 2.00000 41 -14.6184 2.00000 42 -14.3071 2.00000 43 -14.2903 2.00000 44 -14.1839 2.00000 45 -13.6341 2.00000 46 -13.4720 2.00000 47 -13.2739 2.00000 48 -13.2007 2.00000 49 -13.1406 2.00000 50 -12.8221 2.00000 51 -12.7805 2.00000 52 -12.6516 2.00000 53 -12.5561 2.00000 54 -12.4911 2.00000 55 -11.8707 2.00000 56 -11.7026 2.00000 57 -11.5409 2.00000 58 -11.4434 2.00000 59 -11.3757 2.00000 60 -11.3322 2.00000 61 -11.2860 2.00000 62 -11.1495 2.00000 63 -11.0722 2.00000 64 -10.9728 2.00000 65 -10.8186 2.00000 66 -10.7461 2.00000 67 -10.6065 2.00000 68 -10.5761 2.00000 69 -10.4246 2.00000 70 -10.3241 2.00000 71 -10.1934 2.00000 72 -10.0608 2.00000 73 -9.9998 2.00000 74 -9.9622 2.00000 75 -9.9356 2.00000 76 -9.9126 2.00000 77 -9.8612 2.00000 78 -9.7482 2.00000 79 -9.6374 2.00000 80 -9.5833 2.00000 81 -9.5686 2.00000 82 -9.4876 2.00000 83 -9.4306 2.00000 84 -9.3882 2.00000 85 -9.1464 2.00000 86 -8.6684 2.00000 87 -8.6514 2.00000 88 -8.4906 2.00000 89 -8.4791 2.00000 90 -8.3726 2.00000 91 -8.3229 2.00000 92 -8.2732 2.00000 93 -8.2261 2.00000 94 -8.1783 2.00000 95 -8.1362 2.00000 96 -8.1168 2.00000 97 -7.9856 2.00000 98 -7.9791 2.00000 99 -7.8877 2.00000 100 -7.7955 2.00000 101 -7.7846 2.00000 102 -7.7560 2.00000 103 -7.7105 2.00000 104 -7.7085 2.00000 105 -7.6364 2.00000 106 -7.6332 2.00000 107 -7.6303 2.00000 108 -7.5581 2.00000 109 -7.5424 2.00000 110 -7.4940 2.00000 111 -7.4800 2.00000 112 -7.4491 2.00000 113 -7.4370 2.00000 114 -7.2255 2.00000 115 -7.0874 2.00000 116 -6.9309 2.00000 117 -6.7680 2.00000 118 -6.7443 2.00000 119 -6.6987 2.00000 120 -6.6691 2.00000 121 -6.6281 2.00000 122 -6.5989 2.00000 123 -6.4983 2.00000 124 -6.4160 2.00000 125 -6.2494 2.00000 126 -6.0798 2.00000 127 -6.0095 2.00000 128 -5.9647 2.00000 129 -5.8972 2.00000 130 -5.8958 2.00000 131 -5.8544 2.00000 132 -5.7759 2.00000 133 -5.4165 2.00000 134 -5.3355 2.00000 135 -5.2453 2.00000 136 -5.2073 2.00000 137 -4.9951 2.00000 138 -4.9356 2.00000 139 -4.8570 2.00000 140 -4.7097 2.00000 141 -4.5297 2.00000 142 -4.4336 2.00000 143 -4.3857 2.00000 144 -4.2923 2.00000 145 -4.2141 2.00000 146 -4.1529 2.00000 147 -3.9182 2.00000 148 -3.8874 2.00000 149 -3.7669 2.00000 150 -3.7662 2.00000 151 -3.6706 2.00000 152 -3.6604 2.00000 153 -3.4564 2.00000 154 -3.3847 2.00000 155 -2.4653 2.00000 156 -2.3876 2.00000 157 -2.1966 2.00000 158 -2.1063 2.00000 159 -1.9068 1.97759 160 -1.8740 1.82477 161 -1.8134 0.71938 162 -0.5931 0.00000 163 -0.0855 0.00000 164 -0.0443 0.00000 165 0.6398 0.00000 166 1.0068 0.00000 167 1.4488 0.00000 168 1.5518 0.00000 169 1.7334 0.00000 170 1.8470 0.00000 171 2.0417 0.00000 172 2.1739 0.00000 173 2.4201 0.00000 174 2.4765 0.00000 175 2.6647 0.00000 176 2.6845 0.00000 177 2.8007 0.00000 178 2.8940 0.00000 179 2.9834 0.00000 180 3.0783 0.00000 181 3.0815 0.00000 182 3.1907 0.00000 183 3.1972 0.00000 184 3.3354 0.00000 185 3.3709 0.00000 186 3.5029 0.00000 187 3.5178 0.00000 188 3.6150 0.00000 189 3.6365 0.00000 190 3.7947 0.00000 191 3.8051 0.00000 192 4.0118 0.00000 193 4.0307 0.00000 194 4.1524 0.00000 195 4.1970 0.00000 196 4.2379 0.00000 197 4.3123 0.00000 198 4.3747 0.00000 199 4.5031 0.00000 200 4.5564 0.00000 201 4.6127 0.00000 202 4.7161 0.00000 203 4.9146 0.00000 204 4.9185 0.00000 205 4.9808 0.00000 206 5.0445 0.00000 207 5.1103 0.00000 208 5.2248 0.00000 209 5.3314 0.00000 210 5.3374 0.00000 211 5.3822 0.00000 212 5.4094 0.00000 213 5.4710 0.00000 214 5.6001 0.00000 215 5.6081 0.00000 216 5.6376 0.00000 217 5.7124 0.00000 218 5.7232 0.00000 219 5.7758 0.00000 220 5.8535 0.00000 221 5.8637 0.00000 222 5.9458 0.00000 223 5.9653 0.00000 224 6.0111 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2787 2.00000 2 -28.2702 2.00000 3 -26.3986 2.00000 4 -26.3951 2.00000 5 -25.5949 2.00000 6 -25.5725 2.00000 7 -25.3683 2.00000 8 -25.3532 2.00000 9 -25.1662 2.00000 10 -25.0797 2.00000 11 -24.9294 2.00000 12 -24.9254 2.00000 13 -24.5209 2.00000 14 -24.5127 2.00000 15 -24.4102 2.00000 16 -24.4000 2.00000 17 -24.1723 2.00000 18 -24.1661 2.00000 19 -24.0143 2.00000 20 -23.9894 2.00000 21 -23.8899 2.00000 22 -23.8183 2.00000 23 -23.3560 2.00000 24 -23.3490 2.00000 25 -23.1029 2.00000 26 -23.0955 2.00000 27 -22.1638 2.00000 28 -22.1611 2.00000 29 -21.8361 2.00000 30 -21.8347 2.00000 31 -21.5177 2.00000 32 -21.4730 2.00000 33 -21.1901 2.00000 34 -21.1465 2.00000 35 -20.3149 2.00000 36 -20.2917 2.00000 37 -20.2757 2.00000 38 -20.2608 2.00000 39 -20.0672 2.00000 40 -20.0256 2.00000 41 -14.5968 2.00000 42 -14.4127 2.00000 43 -14.3009 2.00000 44 -14.2940 2.00000 45 -13.6252 2.00000 46 -13.5313 2.00000 47 -13.2729 2.00000 48 -13.2203 2.00000 49 -12.9692 2.00000 50 -12.9638 2.00000 51 -12.8723 2.00000 52 -12.7556 2.00000 53 -12.5126 2.00000 54 -12.3511 2.00000 55 -11.8238 2.00000 56 -11.7798 2.00000 57 -11.4791 2.00000 58 -11.4477 2.00000 59 -11.2468 2.00000 60 -11.2152 2.00000 61 -11.1533 2.00000 62 -11.1119 2.00000 63 -11.0134 2.00000 64 -10.9312 2.00000 65 -10.8101 2.00000 66 -10.7109 2.00000 67 -10.6449 2.00000 68 -10.5885 2.00000 69 -10.4540 2.00000 70 -10.4033 2.00000 71 -10.1394 2.00000 72 -10.0345 2.00000 73 -9.9958 2.00000 74 -9.9480 2.00000 75 -9.9258 2.00000 76 -9.8949 2.00000 77 -9.7922 2.00000 78 -9.7729 2.00000 79 -9.7083 2.00000 80 -9.6593 2.00000 81 -9.5362 2.00000 82 -9.4493 2.00000 83 -9.4441 2.00000 84 -9.3524 2.00000 85 -9.1097 2.00000 86 -8.8196 2.00000 87 -8.6244 2.00000 88 -8.5079 2.00000 89 -8.4752 2.00000 90 -8.3946 2.00000 91 -8.3397 2.00000 92 -8.3048 2.00000 93 -8.1910 2.00000 94 -8.1777 2.00000 95 -8.0854 2.00000 96 -8.0643 2.00000 97 -7.9534 2.00000 98 -7.9511 2.00000 99 -7.9342 2.00000 100 -7.9072 2.00000 101 -7.8369 2.00000 102 -7.8195 2.00000 103 -7.7649 2.00000 104 -7.7263 2.00000 105 -7.6932 2.00000 106 -7.5967 2.00000 107 -7.5963 2.00000 108 -7.5533 2.00000 109 -7.5244 2.00000 110 -7.5170 2.00000 111 -7.4569 2.00000 112 -7.4512 2.00000 113 -7.3937 2.00000 114 -7.3397 2.00000 115 -7.0007 2.00000 116 -6.9663 2.00000 117 -6.7686 2.00000 118 -6.7495 2.00000 119 -6.6767 2.00000 120 -6.6489 2.00000 121 -6.6419 2.00000 122 -6.6183 2.00000 123 -6.3782 2.00000 124 -6.3747 2.00000 125 -6.2150 2.00000 126 -6.1219 2.00000 127 -6.0907 2.00000 128 -6.0561 2.00000 129 -5.8956 2.00000 130 -5.8929 2.00000 131 -5.8770 2.00000 132 -5.8720 2.00000 133 -5.4473 2.00000 134 -5.3884 2.00000 135 -5.2261 2.00000 136 -5.1939 2.00000 137 -4.9805 2.00000 138 -4.9553 2.00000 139 -4.8469 2.00000 140 -4.7770 2.00000 141 -4.4973 2.00000 142 -4.4613 2.00000 143 -4.3287 2.00000 144 -4.2866 2.00000 145 -4.2248 2.00000 146 -4.2120 2.00000 147 -3.9105 2.00000 148 -3.9089 2.00000 149 -3.7565 2.00000 150 -3.7446 2.00000 151 -3.6796 2.00000 152 -3.6790 2.00000 153 -3.4291 2.00000 154 -3.3919 2.00000 155 -2.4370 2.00000 156 -2.3991 2.00000 157 -2.1703 2.00000 158 -2.1261 2.00000 159 -1.9050 1.97428 160 -1.8886 1.92295 161 -1.4712 0.00000 162 -0.7178 0.00000 163 -0.0405 0.00000 164 0.2271 0.00000 165 0.4202 0.00000 166 0.8972 0.00000 167 1.1165 0.00000 168 1.5003 0.00000 169 1.5870 0.00000 170 1.8439 0.00000 171 2.1367 0.00000 172 2.3264 0.00000 173 2.4124 0.00000 174 2.5293 0.00000 175 2.6645 0.00000 176 2.7265 0.00000 177 2.8352 0.00000 178 2.8915 0.00000 179 3.1055 0.00000 180 3.1660 0.00000 181 3.2405 0.00000 182 3.2939 0.00000 183 3.3445 0.00000 184 3.3561 0.00000 185 3.3919 0.00000 186 3.4103 0.00000 187 3.5477 0.00000 188 3.6584 0.00000 189 3.7945 0.00000 190 3.8312 0.00000 191 3.8427 0.00000 192 3.9282 0.00000 193 4.0494 0.00000 194 4.1095 0.00000 195 4.1481 0.00000 196 4.3503 0.00000 197 4.4755 0.00000 198 4.4855 0.00000 199 4.5380 0.00000 200 4.5944 0.00000 201 4.6601 0.00000 202 4.7404 0.00000 203 4.7830 0.00000 204 4.8381 0.00000 205 4.8599 0.00000 206 5.0057 0.00000 207 5.0326 0.00000 208 5.1678 0.00000 209 5.1746 0.00000 210 5.2753 0.00000 211 5.3785 0.00000 212 5.4111 0.00000 213 5.4643 0.00000 214 5.4948 0.00000 215 5.5667 0.00000 216 5.5995 0.00000 217 5.6726 0.00000 218 5.7850 0.00000 219 5.8081 0.00000 220 5.8139 0.00000 221 5.9048 0.00000 222 5.9171 0.00000 223 5.9786 0.00000 224 6.0928 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2767 2.00000 2 -28.2767 2.00000 3 -26.3970 2.00000 4 -26.3970 2.00000 5 -25.5800 2.00000 6 -25.5800 2.00000 7 -25.3838 2.00000 8 -25.3838 2.00000 9 -25.0808 2.00000 10 -25.0808 2.00000 11 -24.9359 2.00000 12 -24.9359 2.00000 13 -24.4671 2.00000 14 -24.4671 2.00000 15 -24.4065 2.00000 16 -24.4054 2.00000 17 -24.1310 2.00000 18 -24.1310 2.00000 19 -24.0990 2.00000 20 -24.0990 2.00000 21 -23.8677 2.00000 22 -23.8677 2.00000 23 -23.3490 2.00000 24 -23.3490 2.00000 25 -23.1017 2.00000 26 -23.1017 2.00000 27 -22.1651 2.00000 28 -22.1650 2.00000 29 -21.8113 2.00000 30 -21.8112 2.00000 31 -21.5147 2.00000 32 -21.5146 2.00000 33 -21.1754 2.00000 34 -21.1752 2.00000 35 -20.3092 2.00000 36 -20.3077 2.00000 37 -20.2506 2.00000 38 -20.2494 2.00000 39 -20.0542 2.00000 40 -20.0537 2.00000 41 -14.4587 2.00000 42 -14.4587 2.00000 43 -14.2980 2.00000 44 -14.2980 2.00000 45 -13.3802 2.00000 46 -13.3802 2.00000 47 -13.3074 2.00000 48 -13.3074 2.00000 49 -13.0126 2.00000 50 -13.0126 2.00000 51 -12.7310 2.00000 52 -12.7310 2.00000 53 -12.5915 2.00000 54 -12.5915 2.00000 55 -11.6718 2.00000 56 -11.6718 2.00000 57 -11.5187 2.00000 58 -11.5187 2.00000 59 -11.3337 2.00000 60 -11.3337 2.00000 61 -11.2224 2.00000 62 -11.2224 2.00000 63 -11.0251 2.00000 64 -11.0251 2.00000 65 -10.7633 2.00000 66 -10.7627 2.00000 67 -10.6038 2.00000 68 -10.6038 2.00000 69 -10.5308 2.00000 70 -10.5308 2.00000 71 -10.0826 2.00000 72 -10.0826 2.00000 73 -9.9778 2.00000 74 -9.9777 2.00000 75 -9.8838 2.00000 76 -9.8838 2.00000 77 -9.6747 2.00000 78 -9.6746 2.00000 79 -9.6314 2.00000 80 -9.6313 2.00000 81 -9.5718 2.00000 82 -9.5718 2.00000 83 -9.4604 2.00000 84 -9.4603 2.00000 85 -8.9589 2.00000 86 -8.9587 2.00000 87 -8.5270 2.00000 88 -8.5270 2.00000 89 -8.4060 2.00000 90 -8.4060 2.00000 91 -8.2922 2.00000 92 -8.2921 2.00000 93 -8.2447 2.00000 94 -8.2447 2.00000 95 -8.0818 2.00000 96 -8.0816 2.00000 97 -7.9710 2.00000 98 -7.9709 2.00000 99 -7.8551 2.00000 100 -7.8551 2.00000 101 -7.7938 2.00000 102 -7.7938 2.00000 103 -7.6521 2.00000 104 -7.6521 2.00000 105 -7.6158 2.00000 106 -7.6158 2.00000 107 -7.5511 2.00000 108 -7.5507 2.00000 109 -7.5387 2.00000 110 -7.5386 2.00000 111 -7.5135 2.00000 112 -7.5135 2.00000 113 -7.3453 2.00000 114 -7.3452 2.00000 115 -7.0593 2.00000 116 -7.0590 2.00000 117 -6.8194 2.00000 118 -6.8192 2.00000 119 -6.6539 2.00000 120 -6.6538 2.00000 121 -6.6071 2.00000 122 -6.6066 2.00000 123 -6.4200 2.00000 124 -6.4197 2.00000 125 -6.1110 2.00000 126 -6.1108 2.00000 127 -6.0231 2.00000 128 -6.0231 2.00000 129 -5.9043 2.00000 130 -5.9043 2.00000 131 -5.8149 2.00000 132 -5.8149 2.00000 133 -5.3583 2.00000 134 -5.3582 2.00000 135 -5.2345 2.00000 136 -5.2345 2.00000 137 -4.9659 2.00000 138 -4.9658 2.00000 139 -4.7698 2.00000 140 -4.7697 2.00000 141 -4.4734 2.00000 142 -4.4733 2.00000 143 -4.3333 2.00000 144 -4.3332 2.00000 145 -4.2201 2.00000 146 -4.2199 2.00000 147 -3.9050 2.00000 148 -3.9041 2.00000 149 -3.7400 2.00000 150 -3.7389 2.00000 151 -3.6969 2.00000 152 -3.6961 2.00000 153 -3.4152 2.00000 154 -3.4151 2.00000 155 -2.4210 2.00000 156 -2.4202 2.00000 157 -2.1519 2.00000 158 -2.1508 2.00000 159 -1.8947 1.94756 160 -1.8931 1.94199 161 -1.4139 0.00000 162 -1.4139 0.00000 163 0.2982 0.00000 164 0.2982 0.00000 165 1.0748 0.00000 166 1.0748 0.00000 167 1.1294 0.00000 168 1.1294 0.00000 169 1.6451 0.00000 170 1.6451 0.00000 171 1.9660 0.00000 172 1.9660 0.00000 173 2.4351 0.00000 174 2.4351 0.00000 175 2.7653 0.00000 176 2.7653 0.00000 177 2.9318 0.00000 178 2.9318 0.00000 179 3.1305 0.00000 180 3.1305 0.00000 181 3.1915 0.00000 182 3.1915 0.00000 183 3.2902 0.00000 184 3.2902 0.00000 185 3.4014 0.00000 186 3.4014 0.00000 187 3.6185 0.00000 188 3.6185 0.00000 189 3.7258 0.00000 190 3.7258 0.00000 191 3.9598 0.00000 192 3.9598 0.00000 193 4.2301 0.00000 194 4.2302 0.00000 195 4.2890 0.00000 196 4.2890 0.00000 197 4.4023 0.00000 198 4.4024 0.00000 199 4.4434 0.00000 200 4.4434 0.00000 201 4.7096 0.00000 202 4.7098 0.00000 203 4.7780 0.00000 204 4.7781 0.00000 205 4.9372 0.00000 206 4.9373 0.00000 207 5.0156 0.00000 208 5.0156 0.00000 209 5.1027 0.00000 210 5.1028 0.00000 211 5.3023 0.00000 212 5.3024 0.00000 213 5.4340 0.00000 214 5.4341 0.00000 215 5.6314 0.00000 216 5.6315 0.00000 217 5.6845 0.00000 218 5.6845 0.00000 219 5.7188 0.00000 220 5.7189 0.00000 221 5.8552 0.00000 222 5.8552 0.00000 223 5.9233 0.00000 224 5.9234 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2755 2.00000 2 -28.2734 2.00000 3 -26.3971 2.00000 4 -26.3965 2.00000 5 -25.5910 2.00000 6 -25.5641 2.00000 7 -25.3894 2.00000 8 -25.3878 2.00000 9 -25.0840 2.00000 10 -25.0661 2.00000 11 -24.9803 2.00000 12 -24.9192 2.00000 13 -24.5260 2.00000 14 -24.5213 2.00000 15 -24.4058 2.00000 16 -24.4044 2.00000 17 -24.1736 2.00000 18 -24.1653 2.00000 19 -24.0218 2.00000 20 -23.9722 2.00000 21 -23.8877 2.00000 22 -23.8234 2.00000 23 -23.3525 2.00000 24 -23.3522 2.00000 25 -23.1063 2.00000 26 -23.0926 2.00000 27 -22.1629 2.00000 28 -22.1622 2.00000 29 -21.8424 2.00000 30 -21.8322 2.00000 31 -21.5097 2.00000 32 -21.4697 2.00000 33 -21.2007 2.00000 34 -21.1432 2.00000 35 -20.3154 2.00000 36 -20.2961 2.00000 37 -20.2712 2.00000 38 -20.2612 2.00000 39 -20.0673 2.00000 40 -20.0246 2.00000 41 -14.5520 2.00000 42 -14.4933 2.00000 43 -14.3030 2.00000 44 -14.2928 2.00000 45 -13.5441 2.00000 46 -13.3960 2.00000 47 -13.2974 2.00000 48 -13.2720 2.00000 49 -13.0548 2.00000 50 -13.0208 2.00000 51 -12.8496 2.00000 52 -12.7809 2.00000 53 -12.5472 2.00000 54 -12.3823 2.00000 55 -11.6926 2.00000 56 -11.6248 2.00000 57 -11.5196 2.00000 58 -11.5145 2.00000 59 -11.3173 2.00000 60 -11.2130 2.00000 61 -11.1512 2.00000 62 -11.1085 2.00000 63 -10.9760 2.00000 64 -10.9543 2.00000 65 -10.8038 2.00000 66 -10.7274 2.00000 67 -10.6887 2.00000 68 -10.5876 2.00000 69 -10.4712 2.00000 70 -10.4394 2.00000 71 -10.0529 2.00000 72 -10.0363 2.00000 73 -9.9625 2.00000 74 -9.9431 2.00000 75 -9.9168 2.00000 76 -9.9091 2.00000 77 -9.8029 2.00000 78 -9.7195 2.00000 79 -9.6969 2.00000 80 -9.5963 2.00000 81 -9.5869 2.00000 82 -9.5013 2.00000 83 -9.4369 2.00000 84 -9.3806 2.00000 85 -9.0251 2.00000 86 -9.0249 2.00000 87 -8.6166 2.00000 88 -8.5053 2.00000 89 -8.4331 2.00000 90 -8.4138 2.00000 91 -8.3899 2.00000 92 -8.2940 2.00000 93 -8.1713 2.00000 94 -8.1429 2.00000 95 -8.1289 2.00000 96 -8.0357 2.00000 97 -7.9905 2.00000 98 -7.9600 2.00000 99 -7.9205 2.00000 100 -7.9088 2.00000 101 -7.8084 2.00000 102 -7.7679 2.00000 103 -7.6943 2.00000 104 -7.6929 2.00000 105 -7.6430 2.00000 106 -7.6210 2.00000 107 -7.5670 2.00000 108 -7.5494 2.00000 109 -7.5242 2.00000 110 -7.5015 2.00000 111 -7.4719 2.00000 112 -7.4495 2.00000 113 -7.3994 2.00000 114 -7.3390 2.00000 115 -7.1070 2.00000 116 -7.0402 2.00000 117 -6.8587 2.00000 118 -6.7602 2.00000 119 -6.6591 2.00000 120 -6.6375 2.00000 121 -6.6277 2.00000 122 -6.5454 2.00000 123 -6.4429 2.00000 124 -6.2610 2.00000 125 -6.1919 2.00000 126 -6.1431 2.00000 127 -6.1225 2.00000 128 -6.0822 2.00000 129 -5.9113 2.00000 130 -5.8984 2.00000 131 -5.8738 2.00000 132 -5.8560 2.00000 133 -5.4749 2.00000 134 -5.3476 2.00000 135 -5.2050 2.00000 136 -5.1891 2.00000 137 -4.9644 2.00000 138 -4.9542 2.00000 139 -4.8410 2.00000 140 -4.8088 2.00000 141 -4.5076 2.00000 142 -4.4417 2.00000 143 -4.3496 2.00000 144 -4.2930 2.00000 145 -4.2199 2.00000 146 -4.1978 2.00000 147 -3.9172 2.00000 148 -3.8981 2.00000 149 -3.7778 2.00000 150 -3.7269 2.00000 151 -3.7062 2.00000 152 -3.6754 2.00000 153 -3.4156 2.00000 154 -3.3927 2.00000 155 -2.4554 2.00000 156 -2.3913 2.00000 157 -2.1712 2.00000 158 -2.1178 2.00000 159 -1.8958 1.95135 160 -1.8942 1.94579 161 -1.1664 0.00000 162 -1.1055 0.00000 163 -0.1507 0.00000 164 0.0270 0.00000 165 0.7597 0.00000 166 0.9784 0.00000 167 1.3175 0.00000 168 1.5816 0.00000 169 1.7738 0.00000 170 1.8749 0.00000 171 2.0052 0.00000 172 2.0607 0.00000 173 2.5165 0.00000 174 2.5226 0.00000 175 2.5976 0.00000 176 2.7450 0.00000 177 2.8073 0.00000 178 2.8639 0.00000 179 3.0224 0.00000 180 3.0610 0.00000 181 3.2189 0.00000 182 3.2675 0.00000 183 3.3027 0.00000 184 3.3687 0.00000 185 3.4121 0.00000 186 3.4337 0.00000 187 3.5776 0.00000 188 3.6182 0.00000 189 3.6817 0.00000 190 3.7423 0.00000 191 3.8610 0.00000 192 3.8758 0.00000 193 4.0593 0.00000 194 4.1968 0.00000 195 4.2988 0.00000 196 4.3064 0.00000 197 4.4128 0.00000 198 4.4828 0.00000 199 4.5474 0.00000 200 4.5530 0.00000 201 4.7050 0.00000 202 4.7890 0.00000 203 4.8198 0.00000 204 4.9156 0.00000 205 4.9780 0.00000 206 5.0090 0.00000 207 5.0397 0.00000 208 5.1197 0.00000 209 5.2405 0.00000 210 5.2659 0.00000 211 5.3493 0.00000 212 5.3639 0.00000 213 5.4956 0.00000 214 5.4961 0.00000 215 5.5478 0.00000 216 5.6040 0.00000 217 5.6432 0.00000 218 5.6677 0.00000 219 5.7498 0.00000 220 5.8059 0.00000 221 5.8155 0.00000 222 5.8899 0.00000 223 5.9428 0.00000 224 5.9653 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.351 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 0.005 -0.039 0.023 -0.001 0.005 -0.004 0.009 0.012 -0.010 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.005 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.039 0.001 0.005 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.012 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.23048 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78842.39213 79033.74376-85546.05344 -313.79098 557.73342 109.08062 Hartree 83658.66682 83913.59638-77958.10149 -124.23383 262.23493 88.42257 E(xc) -1470.05670 -1470.28870 -1472.84546 -1.03810 1.58450 0.18120 Local ************************159162.73061 389.89704 -747.28688 -199.98320 n-local -844.05573 -837.89064 -852.78000 -2.00176 1.98353 0.68037 augment 206.66754 210.77405 218.53049 3.07128 -4.79233 0.27518 Kinetic 6061.80654 6107.14419 6238.75988 47.94079 -70.64817 1.56179 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68127 -6.73212 -5.84402 0.03068 0.15422 -0.06934 ------------------------------------------------------------------------------------- Total 2.39722 -2.96849 -2.86478 -0.12488 0.96323 0.14920 in kB 2.06929 -2.56241 -2.47288 -0.10780 0.83147 0.12879 external pressure = -0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.337E+01 -.534E+00 0.148E+03 -.256E+01 0.736E+00 -.149E+03 -.817E+00 -.223E+00 0.134E+01 -.427E-03 0.258E-02 0.902E-03 0.336E+01 -.529E+00 0.148E+03 -.256E+01 0.736E+00 -.149E+03 -.817E+00 -.223E+00 0.134E+01 0.526E-03 -.278E-02 0.483E-03 0.330E+01 -.248E+01 -.279E+03 -.353E+01 0.194E+01 0.278E+03 0.222E+00 0.536E+00 0.133E+01 -.672E-04 -.966E-06 0.183E-03 0.330E+01 -.248E+01 -.279E+03 -.353E+01 0.194E+01 0.278E+03 0.222E+00 0.536E+00 0.133E+01 -.603E-04 -.114E-03 0.140E-03 -.565E+01 -.122E+02 -.289E+03 0.449E+01 0.137E+02 0.284E+03 0.114E+01 -.148E+01 0.543E+01 0.103E-02 0.380E-03 0.458E-02 0.351E+01 0.525E+01 0.994E+03 -.507E+01 -.781E+01 -.100E+04 0.154E+01 0.257E+01 0.625E+01 0.287E-03 -.110E-02 -.200E-01 -.565E+01 -.122E+02 -.289E+03 0.449E+01 0.137E+02 0.284E+03 0.114E+01 -.148E+01 0.543E+01 0.864E-03 -.535E-03 0.355E-02 0.351E+01 0.524E+01 0.994E+03 -.507E+01 -.781E+01 -.100E+04 0.154E+01 0.257E+01 0.625E+01 -.861E-03 -.820E-03 0.144E-01 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.195E+03 -.354E+02 0.211E+02 0.854E+01 -.391E-03 0.239E-02 0.439E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 -.107E-01 0.144E-01 -.153E-02 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.195E+03 -.354E+02 0.211E+02 0.854E+01 -.478E-03 0.262E-02 0.578E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 0.982E-02 -.190E-01 -.375E-02 -.334E+02 -.100E+03 -.827E+03 0.369E+02 0.113E+03 0.859E+03 -.356E+01 -.129E+02 -.317E+02 0.483E-03 0.563E-03 0.441E-02 -.254E+01 0.222E+03 0.127E+04 0.281E+01 -.262E+03 -.131E+04 -.241E+00 0.395E+02 0.365E+02 -.544E-04 0.193E-01 0.623E-02 -.334E+02 -.100E+03 -.827E+03 0.369E+02 0.113E+03 0.859E+03 -.356E+01 -.129E+02 -.317E+02 0.442E-03 0.235E-04 0.417E-02 -.254E+01 0.222E+03 0.127E+04 0.281E+01 -.262E+03 -.131E+04 -.241E+00 0.395E+02 0.365E+02 0.399E-04 -.160E-01 -.796E-02 0.637E+01 -.186E+03 0.817E+02 -.790E+01 0.222E+03 -.117E+03 0.153E+01 -.364E+02 0.349E+02 -.243E-03 0.167E-02 0.786E-02 0.560E+02 0.110E+03 0.499E+03 -.614E+02 -.124E+03 -.469E+03 0.539E+01 0.140E+02 -.298E+02 0.189E-02 0.122E-01 -.176E-01 0.637E+01 -.186E+03 0.817E+02 -.790E+01 0.222E+03 -.117E+03 0.153E+01 -.364E+02 0.349E+02 -.668E-03 -.106E-02 0.750E-02 0.560E+02 0.110E+03 0.499E+03 -.614E+02 -.124E+03 -.469E+03 0.539E+01 0.140E+02 -.298E+02 -.377E-02 -.814E-02 0.201E-01 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.483E+01 0.186E-02 0.579E-03 0.676E-02 -.243E+03 -.949E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.696E+01 -.152E-01 -.130E-01 -.608E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.483E+01 0.164E-02 0.479E-03 0.523E-02 -.244E+03 -.949E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.696E+01 0.909E-02 0.799E-02 0.194E-02 -.203E+02 -.219E+02 0.227E+03 0.121E+02 0.233E+02 -.266E+03 0.811E+01 -.132E+01 0.389E+02 0.339E-04 0.447E-03 0.561E-02 0.241E+02 0.373E+02 0.583E+03 -.173E+02 -.482E+02 -.556E+03 -.684E+01 0.109E+02 -.265E+02 -.165E-02 0.103E-01 0.188E-02 -.203E+02 -.219E+02 0.227E+03 0.121E+02 0.233E+02 -.266E+03 0.811E+01 -.132E+01 0.389E+02 -.132E-02 -.509E-02 0.866E-02 0.241E+02 0.373E+02 0.583E+03 -.173E+02 -.482E+02 -.556E+03 -.684E+01 0.109E+02 -.265E+02 0.114E-01 -.157E-01 -.298E-02 -.342E+02 0.294E+02 0.636E+02 0.716E+02 -.411E+02 -.459E+02 -.374E+02 0.117E+02 -.178E+02 -.979E-03 0.102E-02 0.301E-02 0.516E+02 -.571E+02 0.778E+03 -.772E+02 0.679E+02 -.770E+03 0.256E+02 -.108E+02 -.774E+01 -.497E-02 -.200E-01 0.204E-02 -.342E+02 0.294E+02 0.636E+02 0.716E+02 -.411E+02 -.459E+02 -.374E+02 0.117E+02 -.178E+02 -.238E-02 0.657E-02 0.143E-02 0.515E+02 -.572E+02 0.778E+03 -.772E+02 0.679E+02 -.770E+03 0.256E+02 -.108E+02 -.774E+01 0.616E-02 0.161E-01 -.692E-04 0.482E+02 -.246E+02 0.187E+03 -.687E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.282E+02 -.347E-02 -.217E-03 0.106E-01 -.523E+02 -.739E+01 0.505E+03 0.372E+02 -.784E+01 -.481E+03 0.152E+02 0.152E+02 -.245E+02 -.642E-02 0.771E-03 -.857E-02 0.482E+02 -.246E+02 0.187E+03 -.687E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.282E+02 -.348E-02 -.477E-02 -.302E-02 -.523E+02 -.739E+01 0.505E+03 0.372E+02 -.784E+01 -.481E+03 0.152E+02 0.152E+02 -.245E+02 0.283E-02 -.147E-02 0.683E-02 0.777E+01 -.269E+01 -.748E+03 -.244E+02 0.408E+01 0.776E+03 0.167E+02 -.135E+01 -.270E+02 0.119E-02 -.179E-02 0.204E-02 0.826E+01 0.406E+01 -.108E+04 -.249E+02 0.160E+02 0.111E+04 0.166E+02 -.201E+02 -.275E+02 0.247E-02 0.309E-02 -.243E-02 0.777E+01 -.269E+01 -.748E+03 -.244E+02 0.408E+01 0.776E+03 0.167E+02 -.135E+01 -.270E+02 0.116E-02 -.221E-02 0.228E-02 0.826E+01 0.406E+01 -.108E+04 -.249E+02 0.160E+02 0.111E+04 0.166E+02 -.201E+02 -.275E+02 0.246E-02 0.298E-02 -.262E-02 0.594E+01 0.268E+01 -.811E+03 0.825E+01 -.564E+00 0.839E+03 -.142E+02 -.211E+01 -.279E+02 0.115E-02 0.887E-04 -.180E-03 -.289E+02 0.178E+02 -.105E+04 0.658E+02 -.106E+02 0.106E+04 -.369E+02 -.721E+01 -.763E+01 0.397E-02 0.138E-02 -.113E-02 0.594E+01 0.268E+01 -.811E+03 0.825E+01 -.564E+00 0.839E+03 -.142E+02 -.211E+01 -.279E+02 0.111E-02 0.486E-03 -.412E-03 -.289E+02 0.178E+02 -.105E+04 0.658E+02 -.106E+02 0.106E+04 -.369E+02 -.721E+01 -.763E+01 0.395E-02 0.145E-02 -.953E-03 -.122E+02 -.419E+02 -.109E+04 0.259E+02 0.500E+02 0.105E+04 -.136E+02 -.807E+01 0.380E+02 0.400E-03 -.915E-03 -.104E-02 0.800E+01 -.354E+01 -.431E+03 -.748E+01 0.130E+02 0.458E+03 -.513E+00 -.943E+01 -.269E+02 0.310E-02 0.182E-02 0.367E-02 -.122E+02 -.419E+02 -.109E+04 0.259E+02 0.500E+02 0.105E+04 -.136E+02 -.807E+01 0.380E+02 0.397E-03 -.812E-03 -.105E-02 0.800E+01 -.354E+01 -.431E+03 -.748E+01 0.130E+02 0.458E+03 -.513E+00 -.943E+01 -.269E+02 0.301E-02 0.248E-02 0.459E-02 0.149E+02 -.431E+02 -.295E+02 -.174E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.573E+01 0.782E-04 0.248E-03 0.708E-03 0.281E+01 0.162E+02 0.173E+03 -.978E+00 -.192E+02 -.177E+03 -.185E+01 0.300E+01 0.481E+01 -.236E-02 0.320E-02 0.161E-02 0.149E+02 -.431E+02 -.295E+02 -.174E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.573E+01 -.526E-05 -.119E-03 0.122E-02 0.280E+01 0.162E+02 0.173E+03 -.978E+00 -.192E+02 -.177E+03 -.185E+01 0.300E+01 0.481E+01 0.268E-02 -.343E-02 -.199E-02 -.461E+02 0.325E+02 -.297E+01 0.517E+02 -.374E+02 0.636E+01 -.565E+01 0.489E+01 -.337E+01 0.120E-03 0.477E-03 0.736E-03 0.373E+02 -.221E+02 0.129E+03 -.422E+02 0.270E+02 -.131E+03 0.487E+01 -.497E+01 0.188E+01 -.978E-03 0.299E-02 -.155E-02 -.461E+02 0.325E+02 -.297E+01 0.517E+02 -.374E+02 0.636E+01 -.565E+01 0.489E+01 -.337E+01 -.105E-03 -.393E-03 0.967E-03 0.373E+02 -.221E+02 0.129E+03 -.422E+02 0.270E+02 -.131E+03 0.487E+01 -.497E+01 0.188E+01 0.636E-03 -.234E-02 0.117E-02 0.527E+02 0.470E+02 0.568E+02 -.584E+02 -.520E+02 -.601E+02 0.571E+01 0.500E+01 0.332E+01 -.201E-03 -.732E-03 0.590E-03 -.374E+02 -.220E+02 0.115E+03 0.438E+02 0.255E+02 -.115E+03 -.635E+01 -.357E+01 -.677E+00 -.119E-02 -.234E-02 0.140E-02 0.527E+02 0.470E+02 0.568E+02 -.584E+02 -.520E+02 -.601E+02 0.571E+01 0.500E+01 0.332E+01 -.453E-03 0.471E-03 0.523E-03 -.374E+02 -.220E+02 0.115E+03 0.438E+02 0.255E+02 -.115E+03 -.635E+01 -.357E+01 -.677E+00 0.199E-02 0.281E-02 -.143E-02 0.337E+02 -.627E+02 0.126E+02 -.370E+02 0.702E+02 -.124E+02 0.329E+01 -.754E+01 -.172E+00 0.134E-03 -.205E-03 0.107E-02 -.117E+02 0.266E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.857E+00 0.588E+01 0.453E+01 -.144E-02 -.482E-02 -.644E-03 0.337E+02 -.627E+02 0.126E+02 -.370E+02 0.702E+02 -.124E+02 0.329E+01 -.754E+01 -.172E+00 -.645E-04 0.460E-03 0.265E-03 -.117E+02 0.265E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.857E+00 0.588E+01 0.453E+01 0.145E-02 0.455E-02 -.247E-03 -.673E+02 -.795E+01 0.645E+02 0.748E+02 0.787E+01 -.666E+02 -.757E+01 0.549E-01 0.214E+01 0.739E-04 0.326E-03 0.185E-02 -.256E+01 -.300E+01 0.159E+03 -.317E+00 0.354E+01 -.163E+03 0.289E+01 -.527E+00 0.459E+01 -.241E-02 0.759E-04 -.295E-02 -.673E+02 -.795E+01 0.645E+02 0.748E+02 0.787E+01 -.666E+02 -.757E+01 0.549E-01 0.214E+01 -.491E-03 -.629E-03 -.704E-03 -.257E+01 -.300E+01 0.159E+03 -.317E+00 0.354E+01 -.163E+03 0.289E+01 -.527E+00 0.459E+01 0.219E-02 -.280E-03 0.252E-02 0.305E+02 0.341E+02 0.826E+02 -.330E+02 -.386E+02 -.866E+02 0.243E+01 0.447E+01 0.401E+01 -.212E-03 -.506E-04 0.240E-02 -.609E+02 -.385E+02 0.107E+03 0.677E+02 0.427E+02 -.109E+03 -.679E+01 -.421E+01 0.120E+01 0.159E-03 -.253E-03 -.768E-03 0.305E+02 0.341E+02 0.826E+02 -.330E+02 -.386E+02 -.866E+02 0.243E+01 0.447E+01 0.401E+01 0.115E-03 0.507E-04 -.139E-02 -.609E+02 -.385E+02 0.107E+03 0.677E+02 0.427E+02 -.109E+03 -.679E+01 -.421E+01 0.120E+01 0.491E-03 0.573E-03 0.976E-03 0.473E+01 -.172E+02 -.461E+02 -.601E+01 0.211E+02 0.409E+02 0.128E+01 -.397E+01 0.523E+01 0.200E-04 0.437E-04 0.354E-03 0.157E+02 0.677E+02 -.156E+03 -.165E+02 -.753E+02 0.154E+03 0.828E+00 0.757E+01 0.177E+01 -.976E-04 -.230E-03 -.149E-03 0.473E+01 -.172E+02 -.461E+02 -.601E+01 0.211E+02 0.409E+02 0.128E+01 -.397E+01 0.523E+01 0.128E-04 -.360E-04 0.458E-03 0.157E+02 0.677E+02 -.156E+03 -.165E+02 -.753E+02 0.154E+03 0.828E+00 0.757E+01 0.177E+01 -.100E-03 -.226E-03 -.193E-03 -.483E+02 0.147E+02 -.967E+02 0.544E+02 -.186E+02 0.951E+02 -.600E+01 0.387E+01 0.169E+01 -.642E-04 0.124E-04 0.389E-03 -.494E+02 -.145E+02 -.138E+03 0.552E+02 0.165E+02 0.135E+03 -.582E+01 -.202E+01 0.384E+01 0.420E-04 0.260E-03 -.139E-03 -.483E+02 0.147E+02 -.967E+02 0.544E+02 -.186E+02 0.951E+02 -.600E+01 0.387E+01 0.169E+01 -.740E-04 -.824E-04 0.413E-03 -.494E+02 -.145E+02 -.138E+03 0.552E+02 0.165E+02 0.135E+03 -.582E+01 -.202E+01 0.384E+01 0.377E-04 0.230E-03 -.179E-03 0.419E+02 0.190E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.552E+01 0.393E+01 0.154E+01 -.134E-04 -.142E-03 0.278E-03 0.712E+02 -.290E+02 -.211E+03 -.784E+02 0.320E+02 0.214E+03 0.718E+01 -.307E+01 -.296E+01 0.164E-03 0.471E-04 -.317E-04 0.419E+02 0.190E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.552E+01 0.393E+01 0.154E+01 -.169E-04 -.580E-04 0.259E-03 0.712E+02 -.290E+02 -.211E+03 -.784E+02 0.320E+02 0.214E+03 0.718E+01 -.307E+01 -.296E+01 0.162E-03 0.593E-04 -.104E-04 -.337E+01 -.183E+02 -.521E+02 0.446E+01 0.224E+02 0.467E+02 -.110E+01 -.409E+01 0.544E+01 0.630E-04 -.102E-03 0.611E-03 0.715E+01 0.485E+02 -.131E+03 -.892E+01 -.544E+02 0.127E+03 0.176E+01 0.589E+01 0.383E+01 0.164E-03 0.128E-04 -.122E-03 -.337E+01 -.183E+02 -.521E+02 0.446E+01 0.224E+02 0.467E+02 -.110E+01 -.409E+01 0.544E+01 0.504E-04 -.229E-04 0.509E-03 0.715E+01 0.485E+02 -.131E+03 -.892E+01 -.544E+02 0.127E+03 0.176E+01 0.589E+01 0.383E+01 0.160E-03 0.521E-05 -.772E-04 0.623E+02 -.441E+02 -.223E+03 -.684E+02 0.483E+02 0.227E+03 0.616E+01 -.424E+01 -.384E+01 -.501E-04 -.228E-03 -.502E-04 0.385E+02 0.489E+01 -.524E+01 -.451E+02 -.582E+01 0.740E+00 0.655E+01 0.910E+00 0.448E+01 -.904E-04 -.817E-04 0.590E-03 0.623E+02 -.441E+02 -.223E+03 -.684E+02 0.483E+02 0.227E+03 0.616E+01 -.424E+01 -.384E+01 -.524E-04 -.219E-03 -.549E-04 0.385E+02 0.489E+01 -.524E+01 -.451E+02 -.582E+01 0.740E+00 0.655E+01 0.910E+00 0.448E+01 -.125E-03 0.597E-04 0.803E-03 -.377E+02 0.480E+02 -.239E+03 0.414E+02 -.533E+02 0.244E+03 -.376E+01 0.533E+01 -.530E+01 -.519E-04 0.566E-04 -.155E-03 -.324E+02 0.184E+02 -.113E+02 0.387E+02 -.208E+02 0.742E+01 -.630E+01 0.232E+01 0.382E+01 -.845E-04 0.220E-03 0.988E-03 -.377E+02 0.480E+02 -.239E+03 0.414E+02 -.533E+02 0.244E+03 -.376E+01 0.533E+01 -.530E+01 -.517E-04 0.478E-04 -.157E-03 -.324E+02 0.184E+02 -.113E+02 0.387E+02 -.208E+02 0.742E+01 -.630E+01 0.232E+01 0.382E+01 -.841E-04 0.107E-03 0.741E-03 ----------------------------------------------------------------------------------------------- 0.164E+02 0.424E+02 0.979E+02 0.355E-12 0.309E-12 0.278E-11 -.164E+02 -.424E+02 -.980E+02 0.153E-01 -.888E-03 0.812E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14051 -0.10759 15.12646 0.013015 -0.014217 -0.020478 3.46473 4.84270 15.12646 0.013015 -0.014217 -0.020478 6.90403 9.11429 21.19110 -0.006793 -0.021506 0.022256 3.29880 4.16399 21.19110 -0.006793 -0.021506 0.022256 3.15852 8.14187 18.87003 -0.006873 0.013489 0.020974 3.84898 1.63480 12.60109 -0.015312 0.002364 0.021612 6.76376 3.19158 18.87003 -0.006873 0.013489 0.020974 0.24375 6.58509 12.60109 -0.015312 0.002364 0.021612 0.80015 2.38348 18.70721 0.040147 -0.002272 0.006227 6.39148 7.59136 12.38888 0.019678 0.004050 -0.013310 4.40538 7.33377 18.70721 0.040147 -0.002272 0.006227 2.78625 2.64107 12.38888 0.019678 0.004050 -0.013310 3.22776 8.79597 20.27774 -0.014363 0.016604 0.023236 3.85555 0.55819 11.64355 0.026742 -0.024561 -0.027879 6.83299 3.84568 20.27774 -0.014363 0.016604 0.023236 0.25031 5.50849 11.64355 0.026742 -0.024561 -0.027879 3.05111 9.18414 17.87575 -0.007867 0.002272 0.025179 3.62304 1.02172 14.03238 -0.004755 -0.003540 0.028341 6.65634 4.23384 17.87575 -0.007867 0.002272 0.025179 0.01781 5.97201 14.03238 -0.004755 -0.003540 0.028341 1.99803 7.21187 18.89250 -0.018003 -0.007092 -0.000984 5.18655 2.34143 12.69412 -0.049693 -0.019606 -0.018313 5.60327 2.26158 18.89250 -0.018003 -0.007092 -0.000984 1.58131 7.29172 12.69412 -0.049693 -0.019606 -0.018313 1.27373 0.76553 16.40640 -0.010112 -0.003947 0.002295 5.38134 8.89196 14.31941 0.003189 0.011270 -0.022882 4.87897 5.71583 16.40640 -0.010112 -0.003947 0.002295 1.77611 3.94166 14.31941 0.003189 0.011270 -0.022882 2.05354 4.99925 16.81684 -0.009380 0.020612 0.013454 4.85584 4.75599 13.72815 -0.015594 0.000808 0.017029 5.65877 0.04895 16.81684 -0.009380 0.020612 0.013454 1.25061 9.70628 13.72815 -0.015594 0.000808 0.017029 0.53842 7.80945 15.83813 0.010405 0.003933 0.002946 6.61946 1.92626 14.72749 0.013067 0.010011 0.009348 4.14366 2.85915 15.83813 0.010405 0.003933 0.002946 3.01423 6.87655 14.72749 0.013067 0.010011 0.009348 1.17080 0.61161 20.57214 0.002895 0.016177 0.000767 1.30687 7.93980 21.93095 -0.021407 0.005340 -0.013273 4.77604 5.56190 20.57214 0.002895 0.016177 0.000767 4.91210 2.98951 21.93095 -0.021407 0.005340 -0.013273 1.68556 5.41520 20.77983 0.003731 -0.007801 0.002444 2.00416 2.72379 22.07539 -0.014000 0.007130 -0.016317 5.29080 0.46490 20.77983 0.003731 -0.007801 0.002444 5.60940 7.67409 22.07539 -0.014000 0.007130 -0.016317 3.41379 5.05593 23.14596 0.009434 0.016819 -0.005705 3.23177 3.23442 19.43374 0.006692 0.006064 -0.012778 7.01903 0.10564 23.14596 0.009434 0.016819 -0.005705 6.83701 8.18472 19.43374 0.006692 0.006064 -0.012778 0.98307 1.38825 17.09848 0.012660 0.009286 0.017361 5.70913 8.37653 13.48182 -0.014018 -0.002339 0.007067 4.58830 6.33854 17.09848 0.012660 0.009286 0.017361 2.10390 3.42623 13.48182 -0.014018 -0.002339 0.007067 1.94104 0.19018 16.83199 0.000707 -0.019473 -0.003164 4.70984 9.58848 14.04557 -0.003063 -0.019320 -0.000715 5.54628 5.14048 16.83199 0.000707 -0.019473 -0.003164 1.10461 4.63819 14.04557 -0.003063 -0.019320 -0.000715 1.36372 4.42661 16.42422 0.005772 0.022281 0.005628 5.73073 5.23096 13.81626 0.004899 -0.011849 -0.009208 4.96895 9.37691 16.42422 0.005772 0.022281 0.005628 2.12550 0.28066 13.81626 0.004899 -0.011849 -0.009208 1.64377 5.88924 16.82642 -0.002613 -0.006231 -0.016338 4.98570 3.96494 13.13436 0.014174 -0.005897 0.000364 5.24901 0.93894 16.82642 -0.002613 -0.006231 -0.016338 1.38047 8.91523 13.13436 0.014174 -0.005897 0.000364 1.48893 7.79894 15.56373 -0.016664 -0.004867 0.006813 6.06251 2.04307 13.84493 -0.006050 -0.004561 -0.001046 5.09416 2.84865 15.56373 -0.016664 -0.004867 0.006813 2.45728 6.99337 13.84493 -0.006050 -0.004561 -0.001046 0.17635 7.10195 15.18769 0.003919 0.014455 -0.016217 0.23321 2.43927 14.57238 0.003738 0.001796 -0.007727 3.78159 2.15166 15.18769 0.003919 0.014455 -0.016217 3.83845 7.38956 14.57238 0.003738 0.001796 -0.007727 0.98339 1.21453 19.77330 -0.010948 -0.011063 -0.000457 1.20973 6.98313 21.69505 -0.000058 -0.008453 -0.005307 4.58863 6.16483 19.77330 -0.010948 -0.011063 -0.000457 4.81497 2.03284 21.69505 -0.000058 -0.008453 -0.005307 1.98632 0.08292 20.33054 0.018411 0.007610 0.022072 2.10804 8.20632 21.38800 0.018529 0.013915 -0.009648 5.59156 5.03321 20.33054 0.018411 0.007610 0.022072 5.71327 3.25602 21.38800 0.018529 0.013915 -0.009648 0.88436 4.84579 20.54225 0.025491 -0.004137 -0.012413 1.16138 3.07337 22.41117 -0.008785 -0.012793 -0.016087 4.48960 -0.10451 20.54225 0.025491 -0.004137 -0.012413 4.76661 8.02366 22.41117 -0.008785 -0.012793 -0.016087 1.84084 6.01576 19.97750 0.008609 -0.001587 0.000459 1.73837 1.91474 21.54120 0.014637 0.041478 0.010620 5.44608 1.06547 19.97750 0.008609 -0.001587 0.000459 5.34360 6.86504 21.54120 0.014637 0.041478 0.010620 2.70279 5.52889 23.61160 -0.008139 -0.005669 -0.015570 2.42826 3.11674 18.87532 0.002817 -0.000558 0.001446 6.30802 0.57859 23.61160 -0.008139 -0.005669 -0.015570 6.03349 8.06704 18.87532 0.002817 -0.000558 0.001446 0.22253 -0.50411 23.78303 -0.000679 0.001084 -0.002273 0.43153 7.88583 18.93840 -0.018187 -0.025511 0.000149 3.82776 4.44619 23.78303 -0.000679 0.001084 -0.002273 4.03676 2.93554 18.93840 -0.018187 -0.025511 0.000149 ----------------------------------------------------------------------------------- total drift: 0.001203 -0.002888 0.002690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5925080438 eV energy without entropy= -504.5788089104 energy(sigma->0) = -504.58565848 d Force = 0.1182165E-02[ 0.644E-03, 0.172E-02] d Energy = 0.1191440E-02-0.927E-05 d Force =-0.1085334E+02[-0.108E+02,-0.109E+02] d Ewald =-0.1085334E+02-0.360E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001191 1 .order -0.001182 -0.001720 -0.000644 (g-gl).g = 0.527E-02 g.g = 0.515E-02 gl.gl = 0.735E-02 g(Force) = 0.515E-02 g(Stress)= 0.000E+00 ortho = 0.350E-04 gamma = 0.71687 trial = 0.33227 opt step = 0.53108 (harmonic = 0.53108) maximal distance =0.00331821 next E = -504.592691 (d E = -0.00137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1235885E-02 (-0.2331262E-01) number of electron 320.0000010 magnetization augmentation part 24.2892376 magnetization free energy = -0.499360798022E+03 energy without entropy= -0.499347940024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8347527E-03 (-0.5657368E-03) number of electron 320.0000010 magnetization augmentation part 24.2761909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4396 0.4396 free energy = -0.499361632775E+03 energy without entropy= -0.499345055332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1766297E-03 (-0.9846861E-04) number of electron 320.0000010 magnetization augmentation part 24.2938269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.0926 0.2158 free energy = -0.499361456145E+03 energy without entropy= -0.499350261452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2349793E-03 (-0.1250992E-04) number of electron 320.0000010 magnetization augmentation part 24.2867088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 1.6024 0.9179 0.2126 free energy = -0.499361221166E+03 energy without entropy= -0.499347519884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6760849E-04 (-0.9255302E-04) number of electron 320.0000010 magnetization augmentation part 24.2872260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 2.0745 0.9711 0.2143 0.2494 free energy = -0.499361288774E+03 energy without entropy= -0.499347782929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7140244E-04 (-0.3721109E-04) number of electron 320.0000010 magnetization augmentation part 24.2866637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 2.2713 1.0372 1.0372 0.2133 0.2518 free energy = -0.499361217372E+03 energy without entropy= -0.499347480380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3828463E-06 (-0.1459441E-05) number of electron 320.0000010 magnetization augmentation part 24.2866637 magnetization free energy = -0.499361217755E+03 energy without entropy= -0.499347577556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5341 2 -41.5341 3 -44.5520 4 -44.5520 5 -99.8387 6 -95.9992 7 -99.8387 8 -95.9993 9 -79.6309 10 -75.6914 11 -79.6309 12 -75.6919 13 -79.8359 14 -75.3011 15 -79.8359 16 -75.3003 17 -79.1737 18 -76.1329 19 -79.1737 20 -76.1329 21 -79.5190 22 -75.9367 23 -79.5190 24 -75.9363 25 -78.3541 26 -77.0251 27 -78.3540 28 -77.0251 29 -78.6057 30 -76.5329 31 -78.6057 32 -76.5328 33 -77.4885 34 -77.3428 35 -77.4885 36 -77.3429 37 -80.5666 38 -80.5923 39 -80.5666 40 -80.5923 41 -80.4648 42 -80.8161 43 -80.4648 44 -80.8161 45 -81.7287 46 -79.8099 47 -81.7287 48 -79.8099 49 -42.2825 50 -39.4945 51 -42.2825 52 -39.4945 53 -42.0924 54 -40.1811 55 -42.0924 56 -40.1810 57 -42.3347 58 -39.7799 59 -42.3347 60 -39.7800 61 -42.3203 62 -39.7255 63 -42.3203 64 -39.7255 65 -41.1881 66 -39.6133 67 -41.1881 68 -39.6133 69 -40.1817 70 -41.0911 71 -40.1817 72 -41.0911 73 -43.3542 74 -44.1198 75 -43.3542 76 -44.1198 77 -43.8301 78 -43.8069 79 -43.8301 80 -43.8069 81 -43.4964 82 -44.9209 83 -43.4964 84 -44.9209 85 -43.4020 86 -43.8075 87 -43.4020 88 -43.8075 89 -45.5998 90 -43.2039 91 -45.5998 92 -43.2039 93 -45.4696 94 -43.0673 95 -45.4696 96 -43.0674 E-fermi : -1.8259 XC(G=0): -4.3202 alpha+bet : -3.1374 Fermi energy: -1.8258554394 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2862 2.00000 2 -28.2692 2.00000 3 -26.4016 2.00000 4 -26.3947 2.00000 5 -25.6087 2.00000 6 -25.5645 2.00000 7 -25.3730 2.00000 8 -25.3435 2.00000 9 -25.2101 2.00000 10 -25.0454 2.00000 11 -24.9186 2.00000 12 -24.9128 2.00000 13 -24.4702 2.00000 14 -24.4643 2.00000 15 -24.4161 2.00000 16 -24.3959 2.00000 17 -24.1338 2.00000 18 -24.1328 2.00000 19 -24.1013 2.00000 20 -24.0948 2.00000 21 -23.9296 2.00000 22 -23.8143 2.00000 23 -23.3527 2.00000 24 -23.3388 2.00000 25 -23.1084 2.00000 26 -23.0942 2.00000 27 -22.1663 2.00000 28 -22.1616 2.00000 29 -21.8110 2.00000 30 -21.8102 2.00000 31 -21.5561 2.00000 32 -21.4698 2.00000 33 -21.2133 2.00000 34 -21.1201 2.00000 35 -20.3349 2.00000 36 -20.3000 2.00000 37 -20.2643 2.00000 38 -20.2270 2.00000 39 -20.0936 2.00000 40 -20.0062 2.00000 41 -14.6188 2.00000 42 -14.3066 2.00000 43 -14.2898 2.00000 44 -14.1831 2.00000 45 -13.6373 2.00000 46 -13.4747 2.00000 47 -13.2749 2.00000 48 -13.2025 2.00000 49 -13.1450 2.00000 50 -12.8213 2.00000 51 -12.7820 2.00000 52 -12.6537 2.00000 53 -12.5589 2.00000 54 -12.4946 2.00000 55 -11.8703 2.00000 56 -11.7034 2.00000 57 -11.5406 2.00000 58 -11.4448 2.00000 59 -11.3765 2.00000 60 -11.3325 2.00000 61 -11.2874 2.00000 62 -11.1452 2.00000 63 -11.0673 2.00000 64 -10.9728 2.00000 65 -10.8159 2.00000 66 -10.7480 2.00000 67 -10.6048 2.00000 68 -10.5771 2.00000 69 -10.4268 2.00000 70 -10.3249 2.00000 71 -10.1940 2.00000 72 -10.0617 2.00000 73 -9.9988 2.00000 74 -9.9633 2.00000 75 -9.9358 2.00000 76 -9.9134 2.00000 77 -9.8618 2.00000 78 -9.7450 2.00000 79 -9.6350 2.00000 80 -9.5833 2.00000 81 -9.5688 2.00000 82 -9.4866 2.00000 83 -9.4321 2.00000 84 -9.3860 2.00000 85 -9.1449 2.00000 86 -8.6691 2.00000 87 -8.6495 2.00000 88 -8.4912 2.00000 89 -8.4797 2.00000 90 -8.3732 2.00000 91 -8.3219 2.00000 92 -8.2726 2.00000 93 -8.2266 2.00000 94 -8.1785 2.00000 95 -8.1339 2.00000 96 -8.1153 2.00000 97 -7.9855 2.00000 98 -7.9806 2.00000 99 -7.8875 2.00000 100 -7.7969 2.00000 101 -7.7837 2.00000 102 -7.7556 2.00000 103 -7.7103 2.00000 104 -7.7098 2.00000 105 -7.6372 2.00000 106 -7.6343 2.00000 107 -7.6303 2.00000 108 -7.5589 2.00000 109 -7.5424 2.00000 110 -7.4940 2.00000 111 -7.4822 2.00000 112 -7.4478 2.00000 113 -7.4358 2.00000 114 -7.2241 2.00000 115 -7.0847 2.00000 116 -6.9285 2.00000 117 -6.7671 2.00000 118 -6.7438 2.00000 119 -6.6976 2.00000 120 -6.6661 2.00000 121 -6.6269 2.00000 122 -6.5995 2.00000 123 -6.4947 2.00000 124 -6.4141 2.00000 125 -6.2484 2.00000 126 -6.0792 2.00000 127 -6.0073 2.00000 128 -5.9651 2.00000 129 -5.8966 2.00000 130 -5.8950 2.00000 131 -5.8541 2.00000 132 -5.7764 2.00000 133 -5.4140 2.00000 134 -5.3337 2.00000 135 -5.2450 2.00000 136 -5.2064 2.00000 137 -4.9934 2.00000 138 -4.9336 2.00000 139 -4.8553 2.00000 140 -4.7082 2.00000 141 -4.5276 2.00000 142 -4.4317 2.00000 143 -4.3836 2.00000 144 -4.2889 2.00000 145 -4.2117 2.00000 146 -4.1501 2.00000 147 -3.9173 2.00000 148 -3.8857 2.00000 149 -3.7654 2.00000 150 -3.7651 2.00000 151 -3.6695 2.00000 152 -3.6591 2.00000 153 -3.4536 2.00000 154 -3.3811 2.00000 155 -2.4612 2.00000 156 -2.3836 2.00000 157 -2.1984 2.00000 158 -2.1073 2.00000 159 -1.9068 1.97787 160 -1.8738 1.82475 161 -1.8129 0.71500 162 -0.5928 0.00000 163 -0.0848 0.00000 164 -0.0441 0.00000 165 0.6388 0.00000 166 1.0075 0.00000 167 1.4490 0.00000 168 1.5536 0.00000 169 1.7346 0.00000 170 1.8475 0.00000 171 2.0427 0.00000 172 2.1760 0.00000 173 2.4207 0.00000 174 2.4772 0.00000 175 2.6676 0.00000 176 2.6861 0.00000 177 2.8019 0.00000 178 2.8948 0.00000 179 2.9860 0.00000 180 3.0798 0.00000 181 3.0821 0.00000 182 3.1938 0.00000 183 3.1992 0.00000 184 3.3371 0.00000 185 3.3705 0.00000 186 3.5068 0.00000 187 3.5212 0.00000 188 3.6176 0.00000 189 3.6380 0.00000 190 3.8001 0.00000 191 3.8071 0.00000 192 4.0121 0.00000 193 4.0315 0.00000 194 4.1535 0.00000 195 4.1986 0.00000 196 4.2379 0.00000 197 4.3132 0.00000 198 4.3816 0.00000 199 4.5102 0.00000 200 4.5615 0.00000 201 4.6132 0.00000 202 4.7160 0.00000 203 4.9146 0.00000 204 4.9207 0.00000 205 4.9804 0.00000 206 5.0530 0.00000 207 5.1106 0.00000 208 5.2259 0.00000 209 5.3369 0.00000 210 5.3384 0.00000 211 5.3871 0.00000 212 5.4110 0.00000 213 5.4734 0.00000 214 5.6023 0.00000 215 5.6107 0.00000 216 5.6436 0.00000 217 5.7144 0.00000 218 5.7246 0.00000 219 5.7779 0.00000 220 5.8555 0.00000 221 5.8664 0.00000 222 5.9493 0.00000 223 5.9675 0.00000 224 6.0130 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2797 2.00000 2 -28.2712 2.00000 3 -26.3998 2.00000 4 -26.3963 2.00000 5 -25.5983 2.00000 6 -25.5762 2.00000 7 -25.3678 2.00000 8 -25.3533 2.00000 9 -25.1705 2.00000 10 -25.0841 2.00000 11 -24.9321 2.00000 12 -24.9282 2.00000 13 -24.5224 2.00000 14 -24.5141 2.00000 15 -24.4103 2.00000 16 -24.4003 2.00000 17 -24.1738 2.00000 18 -24.1674 2.00000 19 -24.0158 2.00000 20 -23.9911 2.00000 21 -23.8873 2.00000 22 -23.8164 2.00000 23 -23.3530 2.00000 24 -23.3460 2.00000 25 -23.1031 2.00000 26 -23.0958 2.00000 27 -22.1628 2.00000 28 -22.1602 2.00000 29 -21.8358 2.00000 30 -21.8345 2.00000 31 -21.5146 2.00000 32 -21.4702 2.00000 33 -21.1854 2.00000 34 -21.1419 2.00000 35 -20.3160 2.00000 36 -20.2976 2.00000 37 -20.2749 2.00000 38 -20.2569 2.00000 39 -20.0640 2.00000 40 -20.0208 2.00000 41 -14.5972 2.00000 42 -14.4127 2.00000 43 -14.3004 2.00000 44 -14.2935 2.00000 45 -13.6279 2.00000 46 -13.5339 2.00000 47 -13.2742 2.00000 48 -13.2219 2.00000 49 -12.9723 2.00000 50 -12.9671 2.00000 51 -12.8751 2.00000 52 -12.7569 2.00000 53 -12.5123 2.00000 54 -12.3525 2.00000 55 -11.8234 2.00000 56 -11.7801 2.00000 57 -11.4800 2.00000 58 -11.4486 2.00000 59 -11.2473 2.00000 60 -11.2152 2.00000 61 -11.1525 2.00000 62 -11.1091 2.00000 63 -11.0107 2.00000 64 -10.9316 2.00000 65 -10.8074 2.00000 66 -10.7088 2.00000 67 -10.6469 2.00000 68 -10.5893 2.00000 69 -10.4564 2.00000 70 -10.4040 2.00000 71 -10.1396 2.00000 72 -10.0349 2.00000 73 -9.9965 2.00000 74 -9.9476 2.00000 75 -9.9257 2.00000 76 -9.8958 2.00000 77 -9.7931 2.00000 78 -9.7735 2.00000 79 -9.7057 2.00000 80 -9.6570 2.00000 81 -9.5364 2.00000 82 -9.4481 2.00000 83 -9.4447 2.00000 84 -9.3510 2.00000 85 -9.1072 2.00000 86 -8.8169 2.00000 87 -8.6260 2.00000 88 -8.5091 2.00000 89 -8.4757 2.00000 90 -8.3953 2.00000 91 -8.3389 2.00000 92 -8.3051 2.00000 93 -8.1901 2.00000 94 -8.1766 2.00000 95 -8.0839 2.00000 96 -8.0631 2.00000 97 -7.9541 2.00000 98 -7.9521 2.00000 99 -7.9362 2.00000 100 -7.9075 2.00000 101 -7.8384 2.00000 102 -7.8189 2.00000 103 -7.7653 2.00000 104 -7.7267 2.00000 105 -7.6917 2.00000 106 -7.5967 2.00000 107 -7.5967 2.00000 108 -7.5522 2.00000 109 -7.5258 2.00000 110 -7.5167 2.00000 111 -7.4575 2.00000 112 -7.4521 2.00000 113 -7.3929 2.00000 114 -7.3388 2.00000 115 -6.9984 2.00000 116 -6.9641 2.00000 117 -6.7674 2.00000 118 -6.7484 2.00000 119 -6.6758 2.00000 120 -6.6482 2.00000 121 -6.6401 2.00000 122 -6.6183 2.00000 123 -6.3742 2.00000 124 -6.3721 2.00000 125 -6.2143 2.00000 126 -6.1218 2.00000 127 -6.0911 2.00000 128 -6.0542 2.00000 129 -5.8946 2.00000 130 -5.8913 2.00000 131 -5.8776 2.00000 132 -5.8722 2.00000 133 -5.4450 2.00000 134 -5.3866 2.00000 135 -5.2255 2.00000 136 -5.1930 2.00000 137 -4.9784 2.00000 138 -4.9531 2.00000 139 -4.8453 2.00000 140 -4.7752 2.00000 141 -4.4955 2.00000 142 -4.4595 2.00000 143 -4.3262 2.00000 144 -4.2837 2.00000 145 -4.2222 2.00000 146 -4.2092 2.00000 147 -3.9093 2.00000 148 -3.9077 2.00000 149 -3.7553 2.00000 150 -3.7438 2.00000 151 -3.6779 2.00000 152 -3.6777 2.00000 153 -3.4260 2.00000 154 -3.3885 2.00000 155 -2.4328 2.00000 156 -2.3950 2.00000 157 -2.1719 2.00000 158 -2.1273 2.00000 159 -1.9048 1.97454 160 -1.8885 1.92348 161 -1.4708 0.00000 162 -0.7176 0.00000 163 -0.0401 0.00000 164 0.2268 0.00000 165 0.4204 0.00000 166 0.8982 0.00000 167 1.1172 0.00000 168 1.5016 0.00000 169 1.5886 0.00000 170 1.8429 0.00000 171 2.1374 0.00000 172 2.3280 0.00000 173 2.4136 0.00000 174 2.5304 0.00000 175 2.6661 0.00000 176 2.7269 0.00000 177 2.8366 0.00000 178 2.8933 0.00000 179 3.1067 0.00000 180 3.1695 0.00000 181 3.2413 0.00000 182 3.2961 0.00000 183 3.3460 0.00000 184 3.3582 0.00000 185 3.3933 0.00000 186 3.4125 0.00000 187 3.5519 0.00000 188 3.6596 0.00000 189 3.7981 0.00000 190 3.8327 0.00000 191 3.8452 0.00000 192 3.9329 0.00000 193 4.0517 0.00000 194 4.1117 0.00000 195 4.1523 0.00000 196 4.3534 0.00000 197 4.4779 0.00000 198 4.4864 0.00000 199 4.5420 0.00000 200 4.5955 0.00000 201 4.6687 0.00000 202 4.7421 0.00000 203 4.7840 0.00000 204 4.8387 0.00000 205 4.8667 0.00000 206 5.0075 0.00000 207 5.0359 0.00000 208 5.1679 0.00000 209 5.1794 0.00000 210 5.2790 0.00000 211 5.3805 0.00000 212 5.4151 0.00000 213 5.4680 0.00000 214 5.4973 0.00000 215 5.5708 0.00000 216 5.6072 0.00000 217 5.6757 0.00000 218 5.7870 0.00000 219 5.8102 0.00000 220 5.8158 0.00000 221 5.9056 0.00000 222 5.9200 0.00000 223 5.9828 0.00000 224 6.0946 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2777 2.00000 2 -28.2777 2.00000 3 -26.3982 2.00000 4 -26.3982 2.00000 5 -25.5836 2.00000 6 -25.5836 2.00000 7 -25.3840 2.00000 8 -25.3840 2.00000 9 -25.0845 2.00000 10 -25.0845 2.00000 11 -24.9390 2.00000 12 -24.9390 2.00000 13 -24.4677 2.00000 14 -24.4677 2.00000 15 -24.4061 2.00000 16 -24.4060 2.00000 17 -24.1343 2.00000 18 -24.1343 2.00000 19 -24.1003 2.00000 20 -24.1003 2.00000 21 -23.8646 2.00000 22 -23.8646 2.00000 23 -23.3460 2.00000 24 -23.3460 2.00000 25 -23.1020 2.00000 26 -23.1020 2.00000 27 -22.1642 2.00000 28 -22.1642 2.00000 29 -21.8113 2.00000 30 -21.8113 2.00000 31 -21.5115 2.00000 32 -21.5115 2.00000 33 -21.1705 2.00000 34 -21.1705 2.00000 35 -20.3138 2.00000 36 -20.3135 2.00000 37 -20.2460 2.00000 38 -20.2459 2.00000 39 -20.0502 2.00000 40 -20.0501 2.00000 41 -14.4588 2.00000 42 -14.4588 2.00000 43 -14.2976 2.00000 44 -14.2976 2.00000 45 -13.3819 2.00000 46 -13.3819 2.00000 47 -13.3098 2.00000 48 -13.3098 2.00000 49 -13.0158 2.00000 50 -13.0158 2.00000 51 -12.7321 2.00000 52 -12.7321 2.00000 53 -12.5931 2.00000 54 -12.5931 2.00000 55 -11.6725 2.00000 56 -11.6725 2.00000 57 -11.5198 2.00000 58 -11.5198 2.00000 59 -11.3331 2.00000 60 -11.3331 2.00000 61 -11.2232 2.00000 62 -11.2232 2.00000 63 -11.0213 2.00000 64 -11.0213 2.00000 65 -10.7604 2.00000 66 -10.7604 2.00000 67 -10.6053 2.00000 68 -10.6053 2.00000 69 -10.5322 2.00000 70 -10.5322 2.00000 71 -10.0836 2.00000 72 -10.0836 2.00000 73 -9.9775 2.00000 74 -9.9775 2.00000 75 -9.8848 2.00000 76 -9.8848 2.00000 77 -9.6748 2.00000 78 -9.6748 2.00000 79 -9.6294 2.00000 80 -9.6294 2.00000 81 -9.5721 2.00000 82 -9.5721 2.00000 83 -9.4585 2.00000 84 -9.4585 2.00000 85 -8.9566 2.00000 86 -8.9566 2.00000 87 -8.5281 2.00000 88 -8.5281 2.00000 89 -8.4060 2.00000 90 -8.4060 2.00000 91 -8.2923 2.00000 92 -8.2923 2.00000 93 -8.2447 2.00000 94 -8.2447 2.00000 95 -8.0807 2.00000 96 -8.0807 2.00000 97 -7.9707 2.00000 98 -7.9707 2.00000 99 -7.8558 2.00000 100 -7.8558 2.00000 101 -7.7945 2.00000 102 -7.7945 2.00000 103 -7.6511 2.00000 104 -7.6511 2.00000 105 -7.6176 2.00000 106 -7.6176 2.00000 107 -7.5491 2.00000 108 -7.5491 2.00000 109 -7.5394 2.00000 110 -7.5394 2.00000 111 -7.5140 2.00000 112 -7.5140 2.00000 113 -7.3448 2.00000 114 -7.3448 2.00000 115 -7.0565 2.00000 116 -7.0564 2.00000 117 -6.8181 2.00000 118 -6.8180 2.00000 119 -6.6542 2.00000 120 -6.6542 2.00000 121 -6.6049 2.00000 122 -6.6048 2.00000 123 -6.4175 2.00000 124 -6.4175 2.00000 125 -6.1089 2.00000 126 -6.1088 2.00000 127 -6.0228 2.00000 128 -6.0228 2.00000 129 -5.9037 2.00000 130 -5.9037 2.00000 131 -5.8152 2.00000 132 -5.8152 2.00000 133 -5.3560 2.00000 134 -5.3560 2.00000 135 -5.2339 2.00000 136 -5.2339 2.00000 137 -4.9642 2.00000 138 -4.9642 2.00000 139 -4.7680 2.00000 140 -4.7680 2.00000 141 -4.4713 2.00000 142 -4.4713 2.00000 143 -4.3303 2.00000 144 -4.3303 2.00000 145 -4.2177 2.00000 146 -4.2177 2.00000 147 -3.9034 2.00000 148 -3.9033 2.00000 149 -3.7391 2.00000 150 -3.7389 2.00000 151 -3.6942 2.00000 152 -3.6941 2.00000 153 -3.4121 2.00000 154 -3.4121 2.00000 155 -2.4165 2.00000 156 -2.4164 2.00000 157 -2.1529 2.00000 158 -2.1527 2.00000 159 -1.8939 1.94563 160 -1.8936 1.94470 161 -1.4135 0.00000 162 -1.4135 0.00000 163 0.2979 0.00000 164 0.2979 0.00000 165 1.0756 0.00000 166 1.0756 0.00000 167 1.1297 0.00000 168 1.1297 0.00000 169 1.6467 0.00000 170 1.6467 0.00000 171 1.9664 0.00000 172 1.9664 0.00000 173 2.4378 0.00000 174 2.4378 0.00000 175 2.7663 0.00000 176 2.7663 0.00000 177 2.9337 0.00000 178 2.9337 0.00000 179 3.1332 0.00000 180 3.1332 0.00000 181 3.1921 0.00000 182 3.1921 0.00000 183 3.2915 0.00000 184 3.2915 0.00000 185 3.4024 0.00000 186 3.4024 0.00000 187 3.6209 0.00000 188 3.6210 0.00000 189 3.7324 0.00000 190 3.7324 0.00000 191 3.9619 0.00000 192 3.9619 0.00000 193 4.2333 0.00000 194 4.2333 0.00000 195 4.2908 0.00000 196 4.2908 0.00000 197 4.4035 0.00000 198 4.4035 0.00000 199 4.4447 0.00000 200 4.4447 0.00000 201 4.7099 0.00000 202 4.7099 0.00000 203 4.7791 0.00000 204 4.7791 0.00000 205 4.9386 0.00000 206 4.9386 0.00000 207 5.0176 0.00000 208 5.0176 0.00000 209 5.1044 0.00000 210 5.1045 0.00000 211 5.3041 0.00000 212 5.3041 0.00000 213 5.4369 0.00000 214 5.4370 0.00000 215 5.6329 0.00000 216 5.6329 0.00000 217 5.6870 0.00000 218 5.6871 0.00000 219 5.7224 0.00000 220 5.7224 0.00000 221 5.8579 0.00000 222 5.8579 0.00000 223 5.9274 0.00000 224 5.9274 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2765 2.00000 2 -28.2744 2.00000 3 -26.3983 2.00000 4 -26.3977 2.00000 5 -25.5945 2.00000 6 -25.5679 2.00000 7 -25.3899 2.00000 8 -25.3876 2.00000 9 -25.0879 2.00000 10 -25.0698 2.00000 11 -24.9832 2.00000 12 -24.9223 2.00000 13 -24.5268 2.00000 14 -24.5232 2.00000 15 -24.4057 2.00000 16 -24.4049 2.00000 17 -24.1751 2.00000 18 -24.1662 2.00000 19 -24.0245 2.00000 20 -23.9723 2.00000 21 -23.8869 2.00000 22 -23.8205 2.00000 23 -23.3495 2.00000 24 -23.3491 2.00000 25 -23.1064 2.00000 26 -23.0930 2.00000 27 -22.1619 2.00000 28 -22.1612 2.00000 29 -21.8421 2.00000 30 -21.8320 2.00000 31 -21.5068 2.00000 32 -21.4669 2.00000 33 -21.1959 2.00000 34 -21.1385 2.00000 35 -20.3158 2.00000 36 -20.3013 2.00000 37 -20.2721 2.00000 38 -20.2573 2.00000 39 -20.0633 2.00000 40 -20.0203 2.00000 41 -14.5521 2.00000 42 -14.4937 2.00000 43 -14.3025 2.00000 44 -14.2923 2.00000 45 -13.5458 2.00000 46 -13.3996 2.00000 47 -13.2996 2.00000 48 -13.2729 2.00000 49 -13.0578 2.00000 50 -13.0243 2.00000 51 -12.8520 2.00000 52 -12.7824 2.00000 53 -12.5476 2.00000 54 -12.3819 2.00000 55 -11.6934 2.00000 56 -11.6260 2.00000 57 -11.5207 2.00000 58 -11.5151 2.00000 59 -11.3162 2.00000 60 -11.2127 2.00000 61 -11.1510 2.00000 62 -11.1059 2.00000 63 -10.9765 2.00000 64 -10.9517 2.00000 65 -10.8009 2.00000 66 -10.7255 2.00000 67 -10.6898 2.00000 68 -10.5897 2.00000 69 -10.4732 2.00000 70 -10.4394 2.00000 71 -10.0533 2.00000 72 -10.0372 2.00000 73 -9.9615 2.00000 74 -9.9430 2.00000 75 -9.9169 2.00000 76 -9.9105 2.00000 77 -9.8036 2.00000 78 -9.7204 2.00000 79 -9.6948 2.00000 80 -9.5964 2.00000 81 -9.5853 2.00000 82 -9.5016 2.00000 83 -9.4357 2.00000 84 -9.3781 2.00000 85 -9.0230 2.00000 86 -9.0224 2.00000 87 -8.6181 2.00000 88 -8.5054 2.00000 89 -8.4341 2.00000 90 -8.4155 2.00000 91 -8.3899 2.00000 92 -8.2930 2.00000 93 -8.1722 2.00000 94 -8.1411 2.00000 95 -8.1290 2.00000 96 -8.0341 2.00000 97 -7.9896 2.00000 98 -7.9599 2.00000 99 -7.9205 2.00000 100 -7.9108 2.00000 101 -7.8087 2.00000 102 -7.7696 2.00000 103 -7.6963 2.00000 104 -7.6922 2.00000 105 -7.6438 2.00000 106 -7.6218 2.00000 107 -7.5677 2.00000 108 -7.5472 2.00000 109 -7.5232 2.00000 110 -7.5015 2.00000 111 -7.4721 2.00000 112 -7.4495 2.00000 113 -7.3988 2.00000 114 -7.3381 2.00000 115 -7.1044 2.00000 116 -7.0376 2.00000 117 -6.8574 2.00000 118 -6.7590 2.00000 119 -6.6595 2.00000 120 -6.6369 2.00000 121 -6.6274 2.00000 122 -6.5423 2.00000 123 -6.4407 2.00000 124 -6.2585 2.00000 125 -6.1908 2.00000 126 -6.1419 2.00000 127 -6.1212 2.00000 128 -6.0827 2.00000 129 -5.9102 2.00000 130 -5.8981 2.00000 131 -5.8743 2.00000 132 -5.8551 2.00000 133 -5.4729 2.00000 134 -5.3460 2.00000 135 -5.2045 2.00000 136 -5.1877 2.00000 137 -4.9621 2.00000 138 -4.9522 2.00000 139 -4.8395 2.00000 140 -4.8069 2.00000 141 -4.5061 2.00000 142 -4.4394 2.00000 143 -4.3472 2.00000 144 -4.2902 2.00000 145 -4.2174 2.00000 146 -4.1950 2.00000 147 -3.9160 2.00000 148 -3.8969 2.00000 149 -3.7773 2.00000 150 -3.7259 2.00000 151 -3.7042 2.00000 152 -3.6734 2.00000 153 -3.4126 2.00000 154 -3.3895 2.00000 155 -2.4513 2.00000 156 -2.3875 2.00000 157 -2.1729 2.00000 158 -2.1187 2.00000 159 -1.8953 1.95045 160 -1.8944 1.94756 161 -1.1660 0.00000 162 -1.1052 0.00000 163 -0.1509 0.00000 164 0.0272 0.00000 165 0.7599 0.00000 166 0.9793 0.00000 167 1.3181 0.00000 168 1.5818 0.00000 169 1.7745 0.00000 170 1.8766 0.00000 171 2.0059 0.00000 172 2.0618 0.00000 173 2.5178 0.00000 174 2.5231 0.00000 175 2.6000 0.00000 176 2.7459 0.00000 177 2.8088 0.00000 178 2.8646 0.00000 179 3.0245 0.00000 180 3.0619 0.00000 181 3.2210 0.00000 182 3.2679 0.00000 183 3.3041 0.00000 184 3.3718 0.00000 185 3.4141 0.00000 186 3.4352 0.00000 187 3.5802 0.00000 188 3.6197 0.00000 189 3.6866 0.00000 190 3.7458 0.00000 191 3.8631 0.00000 192 3.8795 0.00000 193 4.0641 0.00000 194 4.1989 0.00000 195 4.3071 0.00000 196 4.3086 0.00000 197 4.4173 0.00000 198 4.4853 0.00000 199 4.5490 0.00000 200 4.5547 0.00000 201 4.7128 0.00000 202 4.7908 0.00000 203 4.8220 0.00000 204 4.9187 0.00000 205 4.9789 0.00000 206 5.0098 0.00000 207 5.0408 0.00000 208 5.1235 0.00000 209 5.2434 0.00000 210 5.2702 0.00000 211 5.3515 0.00000 212 5.3653 0.00000 213 5.4971 0.00000 214 5.4987 0.00000 215 5.5520 0.00000 216 5.6068 0.00000 217 5.6449 0.00000 218 5.6697 0.00000 219 5.7519 0.00000 220 5.8079 0.00000 221 5.8172 0.00000 222 5.8912 0.00000 223 5.9444 0.00000 224 5.9672 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.349 -0.001 -0.004 10.351 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 0.005 -0.039 0.023 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.039 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.23148 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78849.19329 79040.28326-85552.90688 -313.98768 558.28921 109.41538 Hartree 83665.04235 83919.86067-77964.19837 -124.31433 262.28359 88.62991 E(xc) -1470.08187 -1470.31513 -1472.87693 -1.03651 1.58443 0.18165 Local ************************159175.55063 390.17626 -747.82730 -200.51147 n-local -844.07749 -837.88339 -852.83388 -2.02356 2.01403 0.68042 augment 206.66797 210.77880 218.54675 3.06850 -4.78942 0.27322 Kinetic 6061.81452 6107.21382 6239.09118 47.95270 -70.66956 1.52653 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68202 -6.73198 -5.84539 0.03030 0.15324 -0.06989 ------------------------------------------------------------------------------------- Total 2.45072 -2.84635 -2.73424 -0.13432 1.03822 0.12575 in kB 2.11547 -2.45698 -2.36020 -0.11594 0.89619 0.10854 external pressure = -0.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.331E+01 -.553E+00 0.148E+03 -.251E+01 0.755E+00 -.149E+03 -.808E+00 -.221E+00 0.133E+01 0.747E-04 -.441E-03 -.794E-04 0.331E+01 -.554E+00 0.148E+03 -.251E+01 0.755E+00 -.149E+03 -.808E+00 -.221E+00 0.133E+01 -.681E-04 0.360E-03 -.189E-04 0.330E+01 -.249E+01 -.279E+03 -.352E+01 0.194E+01 0.278E+03 0.223E+00 0.537E+00 0.133E+01 0.237E-04 -.521E-04 -.273E-03 0.330E+01 -.249E+01 -.279E+03 -.352E+01 0.194E+01 0.278E+03 0.223E+00 0.537E+00 0.133E+01 0.228E-04 -.343E-04 -.266E-03 -.555E+01 -.123E+02 -.289E+03 0.438E+01 0.138E+02 0.284E+03 0.111E+01 -.147E+01 0.544E+01 0.864E-04 -.180E-03 0.685E-03 0.352E+01 0.503E+01 0.994E+03 -.507E+01 -.761E+01 -.100E+04 0.153E+01 0.262E+01 0.630E+01 0.522E-03 -.212E-03 0.485E-03 -.555E+01 -.123E+02 -.289E+03 0.438E+01 0.138E+02 0.284E+03 0.111E+01 -.147E+01 0.544E+01 0.104E-03 -.386E-04 0.845E-03 0.352E+01 0.503E+01 0.994E+03 -.507E+01 -.761E+01 -.100E+04 0.153E+01 0.262E+01 0.630E+01 0.551E-03 -.778E-03 -.498E-02 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.195E+03 -.354E+02 0.211E+02 0.855E+01 -.114E-03 0.149E-02 0.180E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 -.738E-03 -.514E-02 -.206E-02 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.195E+03 -.354E+02 0.211E+02 0.855E+01 -.101E-03 0.145E-02 0.159E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 -.202E-02 -.962E-03 -.180E-02 -.333E+02 -.100E+03 -.827E+03 0.369E+02 0.113E+03 0.859E+03 -.354E+01 -.129E+02 -.317E+02 0.353E-03 0.123E-03 0.126E-02 -.259E+01 0.223E+03 0.127E+04 0.287E+01 -.262E+03 -.131E+04 -.246E+00 0.396E+02 0.366E+02 -.234E-03 -.996E-03 0.391E-03 -.333E+02 -.100E+03 -.827E+03 0.369E+02 0.113E+03 0.859E+03 -.354E+01 -.129E+02 -.317E+02 0.359E-03 0.210E-03 0.130E-02 -.259E+01 0.223E+03 0.127E+04 0.287E+01 -.262E+03 -.131E+04 -.246E+00 0.396E+02 0.366E+02 -.527E-03 0.214E-02 0.265E-02 0.647E+01 -.186E+03 0.816E+02 -.803E+01 0.222E+03 -.116E+03 0.157E+01 -.364E+02 0.349E+02 -.410E-03 0.356E-03 0.323E-02 0.560E+02 0.110E+03 0.499E+03 -.614E+02 -.124E+03 -.469E+03 0.537E+01 0.139E+02 -.298E+02 -.113E-02 0.296E-03 0.245E-02 0.647E+01 -.186E+03 0.816E+02 -.803E+01 0.222E+03 -.116E+03 0.157E+01 -.364E+02 0.349E+02 -.373E-03 0.783E-03 0.329E-02 0.560E+02 0.110E+03 0.499E+03 -.614E+02 -.124E+03 -.469E+03 0.537E+01 0.139E+02 -.298E+02 -.505E-03 0.304E-02 -.223E-02 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.484E+01 0.953E-03 0.851E-04 0.203E-02 -.243E+03 -.950E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.692E+01 -.144E-02 -.808E-04 -.820E-03 0.176E+03 0.146E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.484E+01 0.986E-03 0.931E-04 0.227E-02 -.243E+03 -.950E+02 0.103E+04 0.279E+03 0.113E+03 -.104E+04 -.352E+02 -.185E+02 0.692E+01 -.389E-02 -.277E-02 -.125E-02 -.202E+02 -.220E+02 0.227E+03 0.120E+02 0.233E+02 -.265E+03 0.813E+01 -.131E+01 0.389E+02 -.757E-03 -.212E-02 0.317E-02 0.242E+02 0.372E+02 0.583E+03 -.174E+02 -.480E+02 -.557E+03 -.687E+01 0.109E+02 -.265E+02 0.467E-02 -.363E-02 -.208E-02 -.202E+02 -.220E+02 0.227E+03 0.120E+02 0.233E+02 -.265E+03 0.813E+01 -.131E+01 0.389E+02 -.543E-03 -.131E-02 0.270E-02 0.242E+02 0.372E+02 0.583E+03 -.174E+02 -.480E+02 -.557E+03 -.687E+01 0.109E+02 -.265E+02 0.265E-02 0.397E-03 -.138E-02 -.342E+02 0.294E+02 0.637E+02 0.716E+02 -.410E+02 -.459E+02 -.374E+02 0.116E+02 -.178E+02 -.121E-02 0.304E-02 -.603E-03 0.515E+02 -.572E+02 0.778E+03 -.771E+02 0.679E+02 -.770E+03 0.256E+02 -.107E+02 -.776E+01 0.154E-02 0.778E-03 -.286E-03 -.342E+02 0.294E+02 0.637E+02 0.716E+02 -.410E+02 -.459E+02 -.374E+02 0.116E+02 -.178E+02 -.115E-02 0.229E-02 -.406E-03 0.515E+02 -.572E+02 0.778E+03 -.771E+02 0.679E+02 -.770E+03 0.256E+02 -.107E+02 -.776E+01 -.121E-03 -.484E-02 0.818E-04 0.482E+02 -.247E+02 0.187E+03 -.687E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.283E+02 -.212E-02 -.201E-02 -.312E-03 -.525E+02 -.744E+01 0.505E+03 0.373E+02 -.777E+01 -.481E+03 0.152E+02 0.152E+02 -.246E+02 -.857E-03 -.229E-03 -.106E-02 0.482E+02 -.247E+02 0.187E+03 -.687E+02 0.398E+02 -.159E+03 0.205E+02 -.152E+02 -.283E+02 -.201E-02 -.126E-02 0.163E-02 -.525E+02 -.744E+01 0.505E+03 0.373E+02 -.777E+01 -.481E+03 0.152E+02 0.152E+02 -.246E+02 -.240E-02 0.175E-03 -.366E-02 0.777E+01 -.281E+01 -.748E+03 -.244E+02 0.423E+01 0.776E+03 0.167E+02 -.137E+01 -.270E+02 0.563E-03 -.116E-02 -.703E-04 0.828E+01 0.412E+01 -.108E+04 -.249E+02 0.159E+02 0.111E+04 0.166E+02 -.201E+02 -.275E+02 0.123E-02 0.165E-02 -.240E-02 0.777E+01 -.281E+01 -.748E+03 -.244E+02 0.423E+01 0.776E+03 0.167E+02 -.137E+01 -.270E+02 0.566E-03 -.108E-02 -.112E-03 0.828E+01 0.412E+01 -.108E+04 -.249E+02 0.159E+02 0.111E+04 0.166E+02 -.201E+02 -.275E+02 0.123E-02 0.166E-02 -.237E-02 0.593E+01 0.264E+01 -.811E+03 0.828E+01 -.497E+00 0.839E+03 -.142E+02 -.214E+01 -.279E+02 0.690E-03 0.338E-03 -.176E-02 -.289E+02 0.179E+02 -.105E+04 0.658E+02 -.107E+02 0.106E+04 -.369E+02 -.719E+01 -.771E+01 0.265E-02 0.794E-03 -.154E-02 0.593E+01 0.264E+01 -.811E+03 0.828E+01 -.497E+00 0.839E+03 -.142E+02 -.214E+01 -.279E+02 0.692E-03 0.273E-03 -.172E-02 -.289E+02 0.179E+02 -.105E+04 0.658E+02 -.107E+02 0.106E+04 -.369E+02 -.719E+01 -.771E+01 0.265E-02 0.782E-03 -.157E-02 -.123E+02 -.420E+02 -.109E+04 0.260E+02 0.501E+02 0.105E+04 -.137E+02 -.810E+01 0.380E+02 0.501E-03 -.444E-03 -.125E-02 0.801E+01 -.358E+01 -.431E+03 -.748E+01 0.131E+02 0.457E+03 -.528E+00 -.949E+01 -.268E+02 0.186E-02 0.147E-02 0.101E-02 -.123E+02 -.420E+02 -.109E+04 0.260E+02 0.501E+02 0.105E+04 -.137E+02 -.810E+01 0.380E+02 0.503E-03 -.460E-03 -.125E-02 0.801E+01 -.358E+01 -.431E+03 -.748E+01 0.131E+02 0.457E+03 -.528E+00 -.949E+01 -.268E+02 0.188E-02 0.137E-02 0.868E-03 0.150E+02 -.431E+02 -.295E+02 -.175E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.572E+01 0.749E-05 -.101E-03 0.329E-03 0.285E+01 0.162E+02 0.173E+03 -.103E+01 -.192E+02 -.177E+03 -.185E+01 0.301E+01 0.482E+01 0.480E-03 -.565E-03 -.492E-03 0.150E+02 -.431E+02 -.295E+02 -.175E+02 0.485E+02 0.353E+02 0.254E+01 -.540E+01 -.572E+01 0.225E-04 -.488E-04 0.250E-03 0.285E+01 0.162E+02 0.173E+03 -.103E+01 -.192E+02 -.177E+03 -.185E+01 0.301E+01 0.482E+01 -.283E-03 0.473E-03 0.113E-03 -.461E+02 0.325E+02 -.294E+01 0.518E+02 -.374E+02 0.633E+01 -.566E+01 0.490E+01 -.337E+01 -.793E-04 -.368E-04 0.289E-03 0.373E+02 -.220E+02 0.129E+03 -.422E+02 0.270E+02 -.131E+03 0.486E+01 -.496E+01 0.188E+01 0.936E-04 -.216E-03 -.118E-03 -.461E+02 0.325E+02 -.294E+01 0.518E+02 -.374E+02 0.633E+01 -.566E+01 0.490E+01 -.337E+01 -.502E-04 0.964E-04 0.251E-03 0.373E+02 -.220E+02 0.129E+03 -.422E+02 0.270E+02 -.131E+03 0.486E+01 -.496E+01 0.188E+01 -.122E-03 0.544E-03 -.504E-03 0.527E+02 0.471E+02 0.567E+02 -.584E+02 -.521E+02 -.600E+02 0.571E+01 0.501E+01 0.331E+01 -.110E-03 0.166E-03 0.114E-03 -.373E+02 -.219E+02 0.115E+03 0.436E+02 0.255E+02 -.115E+03 -.634E+01 -.357E+01 -.677E+00 0.395E-03 0.436E-03 -.396E-03 0.527E+02 0.471E+02 0.567E+02 -.584E+02 -.521E+02 -.600E+02 0.571E+01 0.501E+01 0.331E+01 -.872E-04 -.150E-04 0.120E-03 -.373E+02 -.219E+02 0.115E+03 0.436E+02 0.255E+02 -.115E+03 -.634E+01 -.357E+01 -.677E+00 -.679E-04 -.334E-03 0.151E-04 0.337E+02 -.626E+02 0.128E+02 -.370E+02 0.701E+02 -.126E+02 0.330E+01 -.753E+01 -.155E+00 0.344E-04 0.424E-05 0.619E-04 -.117E+02 0.266E+02 0.192E+03 0.125E+02 -.325E+02 -.197E+03 -.856E+00 0.589E+01 0.454E+01 0.226E-03 0.509E-03 -.320E-03 0.337E+02 -.626E+02 0.128E+02 -.370E+02 0.701E+02 -.126E+02 0.330E+01 -.753E+01 -.155E+00 0.557E-04 -.889E-04 0.180E-03 -.117E+02 0.266E+02 0.192E+03 0.125E+02 -.325E+02 -.197E+03 -.856E+00 0.589E+01 0.454E+01 -.174E-03 -.873E-03 -.334E-03 -.673E+02 -.799E+01 0.645E+02 0.748E+02 0.792E+01 -.667E+02 -.757E+01 0.505E-01 0.215E+01 -.592E-04 -.177E-03 -.172E-03 -.253E+01 -.300E+01 0.159E+03 -.370E+00 0.353E+01 -.163E+03 0.290E+01 -.527E+00 0.460E+01 0.187E-03 -.547E-04 0.820E-04 -.673E+02 -.799E+01 0.645E+02 0.748E+02 0.792E+01 -.667E+02 -.757E+01 0.505E-01 0.215E+01 0.287E-04 -.291E-04 0.201E-03 -.253E+01 -.300E+01 0.159E+03 -.370E+00 0.353E+01 -.163E+03 0.290E+01 -.527E+00 0.460E+01 -.502E-03 0.214E-04 -.764E-03 0.306E+02 0.340E+02 0.826E+02 -.330E+02 -.385E+02 -.866E+02 0.243E+01 0.447E+01 0.401E+01 -.355E-04 -.521E-04 -.287E-03 -.609E+02 -.384E+02 0.107E+03 0.677E+02 0.427E+02 -.109E+03 -.679E+01 -.420E+01 0.120E+01 0.977E-04 0.110E-03 -.418E-04 0.306E+02 0.340E+02 0.826E+02 -.330E+02 -.385E+02 -.866E+02 0.243E+01 0.447E+01 0.401E+01 -.810E-04 -.795E-04 0.229E-03 -.609E+02 -.384E+02 0.107E+03 0.677E+02 0.427E+02 -.109E+03 -.679E+01 -.420E+01 0.120E+01 0.339E-04 -.186E-04 -.317E-03 0.475E+01 -.171E+02 -.461E+02 -.603E+01 0.211E+02 0.409E+02 0.128E+01 -.397E+01 0.522E+01 0.169E-04 -.662E-04 0.714E-04 0.157E+02 0.677E+02 -.156E+03 -.165E+02 -.753E+02 0.154E+03 0.829E+00 0.756E+01 0.178E+01 -.476E-04 -.266E-04 -.259E-03 0.475E+01 -.171E+02 -.461E+02 -.603E+01 0.211E+02 0.409E+02 0.128E+01 -.397E+01 0.522E+01 0.180E-04 -.530E-04 0.545E-04 0.157E+02 0.677E+02 -.156E+03 -.165E+02 -.753E+02 0.154E+03 0.829E+00 0.756E+01 0.178E+01 -.474E-04 -.276E-04 -.252E-03 -.484E+02 0.147E+02 -.967E+02 0.545E+02 -.186E+02 0.950E+02 -.601E+01 0.388E+01 0.170E+01 -.107E-03 0.134E-04 0.200E-04 -.493E+02 -.145E+02 -.139E+03 0.552E+02 0.165E+02 0.135E+03 -.582E+01 -.202E+01 0.384E+01 -.625E-04 0.103E-03 -.214E-03 -.484E+02 0.147E+02 -.967E+02 0.545E+02 -.186E+02 0.950E+02 -.601E+01 0.388E+01 0.170E+01 -.105E-03 0.287E-04 0.161E-04 -.493E+02 -.145E+02 -.139E+03 0.552E+02 0.165E+02 0.135E+03 -.582E+01 -.202E+01 0.384E+01 -.617E-04 0.108E-03 -.208E-03 0.420E+02 0.190E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.553E+01 0.394E+01 0.153E+01 -.226E-05 -.261E-04 -.756E-04 0.712E+02 -.290E+02 -.211E+03 -.784E+02 0.321E+02 0.214E+03 0.718E+01 -.308E+01 -.295E+01 0.673E-04 0.607E-04 -.101E-03 0.420E+02 0.190E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.553E+01 0.394E+01 0.153E+01 -.150E-05 -.394E-04 -.730E-04 0.712E+02 -.290E+02 -.211E+03 -.784E+02 0.321E+02 0.214E+03 0.718E+01 -.308E+01 -.295E+01 0.676E-04 0.585E-04 -.105E-03 -.339E+01 -.183E+02 -.520E+02 0.449E+01 0.224E+02 0.465E+02 -.111E+01 -.409E+01 0.546E+01 0.468E-04 0.214E-04 0.301E-04 0.718E+01 0.486E+02 -.131E+03 -.895E+01 -.544E+02 0.127E+03 0.177E+01 0.589E+01 0.384E+01 0.112E-03 -.380E-04 -.247E-03 -.339E+01 -.183E+02 -.520E+02 0.449E+01 0.224E+02 0.465E+02 -.111E+01 -.409E+01 0.546E+01 0.482E-04 0.860E-05 0.452E-04 0.718E+01 0.486E+02 -.131E+03 -.895E+01 -.544E+02 0.127E+03 0.177E+01 0.589E+01 0.384E+01 0.112E-03 -.366E-04 -.254E-03 0.623E+02 -.441E+02 -.223E+03 -.685E+02 0.484E+02 0.227E+03 0.616E+01 -.424E+01 -.384E+01 -.673E-04 -.759E-04 -.361E-05 0.385E+02 0.498E+01 -.531E+01 -.451E+02 -.592E+01 0.807E+00 0.655E+01 0.920E+00 0.447E+01 -.234E-04 0.198E-04 0.199E-03 0.623E+02 -.441E+02 -.223E+03 -.685E+02 0.484E+02 0.227E+03 0.616E+01 -.424E+01 -.384E+01 -.670E-04 -.772E-04 -.290E-05 0.385E+02 0.498E+01 -.531E+01 -.451E+02 -.592E+01 0.807E+00 0.655E+01 0.920E+00 0.447E+01 -.190E-04 -.259E-05 0.166E-03 -.375E+02 0.481E+02 -.239E+03 0.413E+02 -.534E+02 0.244E+03 -.374E+01 0.534E+01 -.530E+01 0.179E-04 -.263E-04 -.352E-04 -.325E+02 0.184E+02 -.113E+02 0.387E+02 -.208E+02 0.745E+01 -.630E+01 0.232E+01 0.382E+01 0.925E-06 0.952E-04 0.251E-03 -.375E+02 0.481E+02 -.239E+03 0.413E+02 -.534E+02 0.244E+03 -.374E+01 0.534E+01 -.530E+01 0.178E-04 -.249E-04 -.349E-04 -.325E+02 0.184E+02 -.113E+02 0.387E+02 -.208E+02 0.745E+01 -.630E+01 0.232E+01 0.382E+01 0.946E-06 0.112E-03 0.289E-03 ----------------------------------------------------------------------------------------------- 0.167E+02 0.424E+02 0.982E+02 -.490E-12 0.586E-12 0.131E-11 -.167E+02 -.424E+02 -.982E+02 0.512E-02 -.502E-02 -.609E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14100 -0.10739 15.12669 0.017083 -0.015361 -0.024393 3.46423 4.84291 15.12669 0.017083 -0.015361 -0.024393 6.90422 9.11464 21.19095 -0.003070 -0.021804 0.023508 3.29898 4.16434 21.19095 -0.003070 -0.021804 0.023508 3.15940 8.14188 18.87052 -0.047872 0.030791 0.032939 3.84864 1.63405 12.60107 -0.021392 0.050849 0.065658 6.76463 3.19158 18.87052 -0.047872 0.030791 0.032939 0.24340 6.58434 12.60107 -0.021392 0.050849 0.065658 0.80060 2.38425 18.70755 0.063411 -0.019050 0.003511 6.39070 7.59046 12.38885 0.026527 -0.002465 -0.017453 4.40584 7.33455 18.70755 0.063411 -0.019050 0.003511 2.78547 2.64016 12.38885 0.026527 -0.002465 -0.017453 3.22826 8.79591 20.27863 -0.011174 0.012606 0.017490 3.85537 0.55759 11.64479 0.027933 -0.059731 -0.062057 6.83349 3.84562 20.27863 -0.011174 0.012606 0.017490 0.25014 5.50789 11.64479 0.027933 -0.059731 -0.062057 3.05111 9.18456 17.87680 -0.004312 0.002382 0.023399 3.62270 1.02197 14.03310 -0.004935 -0.009841 0.023126 6.65634 4.23427 17.87680 -0.004312 0.002382 0.023399 0.01746 5.97226 14.03310 -0.004935 -0.009841 0.023126 1.99871 7.21178 18.89296 -0.009312 -0.002582 -0.001724 5.18585 2.34125 12.69448 -0.051034 -0.022004 -0.025830 5.60395 2.26149 18.89296 -0.009312 -0.002582 -0.001724 1.58061 7.29154 12.69448 -0.051034 -0.022004 -0.025830 1.27305 0.76472 16.40726 -0.020839 0.007866 -0.000263 5.38226 8.89177 14.31910 -0.014913 0.022850 -0.025167 4.87829 5.71502 16.40726 -0.020839 0.007866 -0.000263 1.77703 3.94147 14.31910 -0.014913 0.022850 -0.025167 2.05283 5.00021 16.81584 -0.020754 0.028361 0.012547 4.85619 4.75538 13.72875 -0.008387 0.018454 0.028619 5.65806 0.04991 16.81584 -0.020754 0.028361 0.012547 1.25095 9.70567 13.72875 -0.008387 0.018454 0.028619 0.53791 7.80908 15.83848 0.011123 0.008170 0.007568 6.61927 1.92641 14.72688 0.026500 0.008157 0.023937 4.14315 2.85879 15.83848 0.011123 0.008170 0.007568 3.01404 6.87670 14.72688 0.026500 0.008157 0.023937 1.17084 0.61154 20.57220 -0.015343 0.034000 -0.001021 1.30748 7.94016 21.93070 -0.027668 -0.001404 -0.012991 4.77607 5.56184 20.57220 -0.015343 0.034000 -0.001021 4.91272 2.98986 21.93070 -0.027668 -0.001404 -0.012991 1.68577 5.41538 20.77953 0.013666 -0.010842 0.020741 2.00517 2.72421 22.07523 -0.021986 0.012679 -0.011312 5.29101 0.46509 20.77953 0.013666 -0.010842 0.020741 5.61040 7.67451 22.07523 -0.021986 0.012679 -0.011312 3.41410 5.05605 23.14584 0.014577 0.010650 -0.002438 3.23235 3.23508 19.43365 0.004968 0.006945 -0.008553 7.01934 0.10576 23.14584 0.014577 0.010650 -0.002438 6.83759 8.18537 19.43365 0.004968 0.006945 -0.008553 0.98211 1.38759 17.09926 0.017443 0.002846 0.013014 5.70927 8.37599 13.48157 -0.009601 -0.005162 0.003858 4.58735 6.33788 17.09926 0.017443 0.002846 0.013014 2.10404 3.42569 13.48157 -0.009601 -0.005162 0.003858 1.94064 0.18963 16.83221 0.006728 -0.023837 0.003207 4.70989 9.58789 14.04511 0.006830 -0.027123 0.005559 5.54588 5.13992 16.83221 0.006728 -0.023837 0.003207 1.10465 4.63760 14.04511 0.006830 -0.027123 0.005559 1.36330 4.42651 16.42402 0.009680 0.023408 0.007175 5.73120 5.23104 13.81700 -0.006429 -0.020083 -0.010928 4.96853 9.37681 16.42402 0.009680 0.023408 0.007175 2.12596 0.28074 13.81700 -0.006429 -0.020083 -0.010928 1.64195 5.89000 16.82352 0.003036 -0.014246 -0.015227 4.98583 3.96471 13.13489 0.016101 -0.013903 -0.005495 5.24718 0.93971 16.82352 0.003036 -0.014246 -0.015227 1.38059 8.91500 13.13489 0.016101 -0.013903 -0.005495 1.48815 7.79912 15.56336 -0.014954 -0.004315 0.006676 6.06243 2.04290 13.84495 -0.011471 -0.002037 -0.011816 5.09339 2.84883 15.56336 -0.014954 -0.004315 0.006676 2.45719 6.99320 13.84495 -0.011471 -0.002037 -0.011816 0.17567 7.10207 15.18779 0.002270 0.009785 -0.019949 0.23341 2.43901 14.57195 -0.001233 0.000144 -0.008865 3.78090 2.15178 15.18779 0.002270 0.009785 -0.019949 3.83864 7.38931 14.57195 -0.001233 0.000144 -0.008865 0.98312 1.21447 19.77322 -0.006983 -0.016343 0.005995 1.21006 6.98372 21.69349 0.000693 -0.004575 -0.001860 4.58835 6.16477 19.77322 -0.006983 -0.016343 0.005995 4.81529 2.03342 21.69349 0.000693 -0.004575 -0.001860 1.98598 0.08324 20.33091 0.035200 -0.002742 0.015813 2.10851 8.20689 21.38773 0.022382 0.015445 -0.011278 5.59122 5.03353 20.33091 0.035200 -0.002742 0.015813 5.71374 3.25660 21.38773 0.022382 0.015445 -0.011278 0.88476 4.84603 20.54295 0.013610 -0.011335 -0.018190 1.16193 3.07457 22.40947 -0.004187 -0.014210 -0.017342 4.49000 -0.10427 20.54295 0.013610 -0.011335 -0.018190 4.76717 8.02486 22.40947 -0.004187 -0.014210 -0.017342 1.84125 6.01504 19.97715 0.009708 0.008905 -0.012157 1.73918 1.91550 21.54103 0.014917 0.035716 0.007762 5.44649 1.06475 19.97715 0.009708 0.008905 -0.012157 5.34442 6.86579 21.54103 0.014917 0.035716 0.007762 2.70321 5.52918 23.61126 -0.012646 -0.001925 -0.014282 2.42849 3.11617 18.87607 0.004065 -0.000694 -0.001701 6.30845 0.57888 23.61126 -0.012646 -0.001925 -0.014282 6.03373 8.06646 18.87607 0.004065 -0.000694 -0.001701 0.22125 -0.50520 23.78294 -0.001440 0.003726 -0.006418 0.43218 7.88603 18.93881 -0.016517 -0.027120 -0.003390 3.82648 4.44510 23.78294 -0.001440 0.003726 -0.006418 4.03741 2.93574 18.93881 -0.016517 -0.027120 -0.003390 ----------------------------------------------------------------------------------- total drift: 0.004180 0.001109 -0.000514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5926932385 eV energy without entropy= -504.5790530402 energy(sigma->0) = -504.58587314 d Force = 0.1883858E-03[-0.856E-05, 0.385E-03] d Energy = 0.1851946E-03 0.319E-05 d Force =-0.6487207E+01[-0.648E+01,-0.649E+01] d Ewald =-0.6487207E+01-0.664E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1658029E-02 (-0.6743800E-01) number of electron 320.0000010 magnetization augmentation part 24.2882567 magnetization free energy = -0.499359559343E+03 energy without entropy= -0.499346084238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1382727E-02 (-0.1526114E-02) number of electron 320.0000010 magnetization augmentation part 24.2854803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9266 0.9266 free energy = -0.499360942070E+03 energy without entropy= -0.499346583405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1455606E-03 (-0.4543284E-04) number of electron 320.0000010 magnetization augmentation part 24.2955440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6607 0.9785 0.3429 free energy = -0.499361087631E+03 energy without entropy= -0.499350162897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2342082E-03 (-0.2245111E-04) number of electron 320.0000010 magnetization augmentation part 24.2848478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.9158 0.9242 0.2237 free energy = -0.499360853422E+03 energy without entropy= -0.499346354009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3365534E-04 (-0.1318849E-04) number of electron 320.0000010 magnetization augmentation part 24.2883577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.1700 0.9897 0.9897 0.2211 free energy = -0.499360819767E+03 energy without entropy= -0.499347398697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6532307E-05 (-0.9341600E-05) number of electron 320.0000010 magnetization augmentation part 24.2883577 magnetization free energy = -0.499360826299E+03 energy without entropy= -0.499347194935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5336 2 -41.5336 3 -44.5489 4 -44.5489 5 -99.8404 6 -96.0000 7 -99.8404 8 -95.9987 9 -79.6308 10 -75.6927 11 -79.6308 12 -75.6954 13 -79.8381 14 -75.2962 15 -79.8381 16 -75.2924 17 -79.1768 18 -76.1339 19 -79.1768 20 -76.1337 21 -79.5189 22 -75.9413 23 -79.5189 24 -75.9388 25 -78.3545 26 -77.0288 27 -78.3545 28 -77.0290 29 -78.6050 30 -76.5332 31 -78.6050 32 -76.5330 33 -77.4893 34 -77.3456 35 -77.4893 36 -77.3455 37 -80.5656 38 -80.5864 39 -80.5656 40 -80.5864 41 -80.4666 42 -80.8218 43 -80.4666 44 -80.8218 45 -81.7278 46 -79.8087 47 -81.7278 48 -79.8087 49 -42.2812 50 -39.4989 51 -42.2811 52 -39.4994 53 -42.0912 54 -40.1883 55 -42.0912 56 -40.1883 57 -42.3361 58 -39.7751 59 -42.3361 60 -39.7752 61 -42.3207 62 -39.7246 63 -42.3207 64 -39.7242 65 -41.1953 66 -39.6192 67 -41.1954 68 -39.6188 69 -40.1813 70 -41.0959 71 -40.1814 72 -41.0958 73 -43.3564 74 -44.1139 75 -43.3564 76 -44.1139 77 -43.8327 78 -43.7960 79 -43.8327 80 -43.7960 81 -43.5043 82 -44.9271 83 -43.5043 84 -44.9271 85 -43.4048 86 -43.8218 87 -43.4048 88 -43.8218 89 -45.5997 90 -43.2036 91 -45.5997 92 -43.2036 93 -45.4677 94 -43.0696 95 -45.4677 96 -43.0696 E-fermi : -1.8237 XC(G=0): -4.3238 alpha+bet : -3.1374 Fermi energy: -1.8237254861 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2850 2.00000 2 -28.2680 2.00000 3 -26.4013 2.00000 4 -26.3944 2.00000 5 -25.6148 2.00000 6 -25.5726 2.00000 7 -25.3684 2.00000 8 -25.3422 2.00000 9 -25.2139 2.00000 10 -25.0481 2.00000 11 -24.9200 2.00000 12 -24.9144 2.00000 13 -24.4708 2.00000 14 -24.4648 2.00000 15 -24.4180 2.00000 16 -24.3978 2.00000 17 -24.1344 2.00000 18 -24.1318 2.00000 19 -24.1021 2.00000 20 -24.0929 2.00000 21 -23.9307 2.00000 22 -23.8146 2.00000 23 -23.3542 2.00000 24 -23.3404 2.00000 25 -23.1068 2.00000 26 -23.0926 2.00000 27 -22.1693 2.00000 28 -22.1647 2.00000 29 -21.8148 2.00000 30 -21.8140 2.00000 31 -21.5612 2.00000 32 -21.4753 2.00000 33 -21.2122 2.00000 34 -21.1178 2.00000 35 -20.3325 2.00000 36 -20.2926 2.00000 37 -20.2711 2.00000 38 -20.2344 2.00000 39 -20.0921 2.00000 40 -20.0081 2.00000 41 -14.6209 2.00000 42 -14.3039 2.00000 43 -14.2871 2.00000 44 -14.1851 2.00000 45 -13.6390 2.00000 46 -13.4773 2.00000 47 -13.2789 2.00000 48 -13.2087 2.00000 49 -13.1484 2.00000 50 -12.8179 2.00000 51 -12.7816 2.00000 52 -12.6552 2.00000 53 -12.5607 2.00000 54 -12.4977 2.00000 55 -11.8694 2.00000 56 -11.7041 2.00000 57 -11.5410 2.00000 58 -11.4459 2.00000 59 -11.3775 2.00000 60 -11.3324 2.00000 61 -11.2873 2.00000 62 -11.1436 2.00000 63 -11.0656 2.00000 64 -10.9740 2.00000 65 -10.8169 2.00000 66 -10.7507 2.00000 67 -10.6070 2.00000 68 -10.5773 2.00000 69 -10.4297 2.00000 70 -10.3264 2.00000 71 -10.1949 2.00000 72 -10.0622 2.00000 73 -10.0028 2.00000 74 -9.9641 2.00000 75 -9.9393 2.00000 76 -9.9126 2.00000 77 -9.8617 2.00000 78 -9.7479 2.00000 79 -9.6379 2.00000 80 -9.5824 2.00000 81 -9.5684 2.00000 82 -9.4886 2.00000 83 -9.4332 2.00000 84 -9.3864 2.00000 85 -9.1460 2.00000 86 -8.6698 2.00000 87 -8.6510 2.00000 88 -8.4912 2.00000 89 -8.4797 2.00000 90 -8.3731 2.00000 91 -8.3199 2.00000 92 -8.2738 2.00000 93 -8.2270 2.00000 94 -8.1796 2.00000 95 -8.1338 2.00000 96 -8.1159 2.00000 97 -7.9864 2.00000 98 -7.9811 2.00000 99 -7.8881 2.00000 100 -7.7990 2.00000 101 -7.7838 2.00000 102 -7.7545 2.00000 103 -7.7117 2.00000 104 -7.7098 2.00000 105 -7.6387 2.00000 106 -7.6334 2.00000 107 -7.6316 2.00000 108 -7.5609 2.00000 109 -7.5418 2.00000 110 -7.4952 2.00000 111 -7.4843 2.00000 112 -7.4498 2.00000 113 -7.4357 2.00000 114 -7.2242 2.00000 115 -7.0868 2.00000 116 -6.9306 2.00000 117 -6.7681 2.00000 118 -6.7436 2.00000 119 -6.6989 2.00000 120 -6.6665 2.00000 121 -6.6272 2.00000 122 -6.5989 2.00000 123 -6.4948 2.00000 124 -6.4163 2.00000 125 -6.2505 2.00000 126 -6.0805 2.00000 127 -6.0088 2.00000 128 -5.9662 2.00000 129 -5.8986 2.00000 130 -5.8970 2.00000 131 -5.8552 2.00000 132 -5.7779 2.00000 133 -5.4131 2.00000 134 -5.3336 2.00000 135 -5.2452 2.00000 136 -5.2065 2.00000 137 -4.9940 2.00000 138 -4.9348 2.00000 139 -4.8576 2.00000 140 -4.7115 2.00000 141 -4.5302 2.00000 142 -4.4344 2.00000 143 -4.3859 2.00000 144 -4.2907 2.00000 145 -4.2141 2.00000 146 -4.1513 2.00000 147 -3.9179 2.00000 148 -3.8872 2.00000 149 -3.7660 2.00000 150 -3.7649 2.00000 151 -3.6696 2.00000 152 -3.6587 2.00000 153 -3.4536 2.00000 154 -3.3812 2.00000 155 -2.4629 2.00000 156 -2.3856 2.00000 157 -2.1961 2.00000 158 -2.1056 2.00000 159 -1.9046 1.97788 160 -1.8717 1.82554 161 -1.8108 0.71436 162 -0.5909 0.00000 163 -0.0820 0.00000 164 -0.0437 0.00000 165 0.6388 0.00000 166 1.0084 0.00000 167 1.4507 0.00000 168 1.5546 0.00000 169 1.7369 0.00000 170 1.8490 0.00000 171 2.0424 0.00000 172 2.1751 0.00000 173 2.4229 0.00000 174 2.4766 0.00000 175 2.6647 0.00000 176 2.6881 0.00000 177 2.8033 0.00000 178 2.8953 0.00000 179 2.9826 0.00000 180 3.0762 0.00000 181 3.0821 0.00000 182 3.1932 0.00000 183 3.1957 0.00000 184 3.3339 0.00000 185 3.3702 0.00000 186 3.4997 0.00000 187 3.5192 0.00000 188 3.6185 0.00000 189 3.6356 0.00000 190 3.7911 0.00000 191 3.8076 0.00000 192 4.0106 0.00000 193 4.0331 0.00000 194 4.1534 0.00000 195 4.1969 0.00000 196 4.2387 0.00000 197 4.3146 0.00000 198 4.3733 0.00000 199 4.5031 0.00000 200 4.5584 0.00000 201 4.6080 0.00000 202 4.7164 0.00000 203 4.9151 0.00000 204 4.9199 0.00000 205 4.9827 0.00000 206 5.0416 0.00000 207 5.1127 0.00000 208 5.2284 0.00000 209 5.3279 0.00000 210 5.3385 0.00000 211 5.3847 0.00000 212 5.4124 0.00000 213 5.4695 0.00000 214 5.6020 0.00000 215 5.6111 0.00000 216 5.6351 0.00000 217 5.7127 0.00000 218 5.7236 0.00000 219 5.7754 0.00000 220 5.8573 0.00000 221 5.8686 0.00000 222 5.9467 0.00000 223 5.9670 0.00000 224 6.0159 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2786 2.00000 2 -28.2701 2.00000 3 -26.3995 2.00000 4 -26.3960 2.00000 5 -25.6046 2.00000 6 -25.5835 2.00000 7 -25.3644 2.00000 8 -25.3515 2.00000 9 -25.1740 2.00000 10 -25.0871 2.00000 11 -24.9335 2.00000 12 -24.9295 2.00000 13 -24.5223 2.00000 14 -24.5143 2.00000 15 -24.4123 2.00000 16 -24.4021 2.00000 17 -24.1753 2.00000 18 -24.1690 2.00000 19 -24.0146 2.00000 20 -23.9897 2.00000 21 -23.8879 2.00000 22 -23.8164 2.00000 23 -23.3544 2.00000 24 -23.3474 2.00000 25 -23.1015 2.00000 26 -23.0942 2.00000 27 -22.1659 2.00000 28 -22.1633 2.00000 29 -21.8398 2.00000 30 -21.8384 2.00000 31 -21.5196 2.00000 32 -21.4753 2.00000 33 -21.1840 2.00000 34 -21.1398 2.00000 35 -20.3152 2.00000 36 -20.2917 2.00000 37 -20.2783 2.00000 38 -20.2634 2.00000 39 -20.0642 2.00000 40 -20.0224 2.00000 41 -14.5993 2.00000 42 -14.4148 2.00000 43 -14.2977 2.00000 44 -14.2908 2.00000 45 -13.6299 2.00000 46 -13.5361 2.00000 47 -13.2788 2.00000 48 -13.2275 2.00000 49 -12.9745 2.00000 50 -12.9707 2.00000 51 -12.8765 2.00000 52 -12.7558 2.00000 53 -12.5100 2.00000 54 -12.3531 2.00000 55 -11.8231 2.00000 56 -11.7805 2.00000 57 -11.4802 2.00000 58 -11.4486 2.00000 59 -11.2476 2.00000 60 -11.2157 2.00000 61 -11.1530 2.00000 62 -11.1082 2.00000 63 -11.0103 2.00000 64 -10.9328 2.00000 65 -10.8088 2.00000 66 -10.7108 2.00000 67 -10.6499 2.00000 68 -10.5898 2.00000 69 -10.4599 2.00000 70 -10.4050 2.00000 71 -10.1395 2.00000 72 -10.0342 2.00000 73 -9.9959 2.00000 74 -9.9514 2.00000 75 -9.9300 2.00000 76 -9.8964 2.00000 77 -9.7934 2.00000 78 -9.7737 2.00000 79 -9.7086 2.00000 80 -9.6599 2.00000 81 -9.5361 2.00000 82 -9.4497 2.00000 83 -9.4447 2.00000 84 -9.3521 2.00000 85 -9.1078 2.00000 86 -8.8179 2.00000 87 -8.6269 2.00000 88 -8.5096 2.00000 89 -8.4758 2.00000 90 -8.3953 2.00000 91 -8.3382 2.00000 92 -8.3059 2.00000 93 -8.1899 2.00000 94 -8.1762 2.00000 95 -8.0840 2.00000 96 -8.0640 2.00000 97 -7.9544 2.00000 98 -7.9532 2.00000 99 -7.9373 2.00000 100 -7.9080 2.00000 101 -7.8393 2.00000 102 -7.8187 2.00000 103 -7.7656 2.00000 104 -7.7271 2.00000 105 -7.6930 2.00000 106 -7.5979 2.00000 107 -7.5977 2.00000 108 -7.5527 2.00000 109 -7.5274 2.00000 110 -7.5178 2.00000 111 -7.4576 2.00000 112 -7.4537 2.00000 113 -7.3931 2.00000 114 -7.3392 2.00000 115 -7.0000 2.00000 116 -6.9659 2.00000 117 -6.7684 2.00000 118 -6.7491 2.00000 119 -6.6765 2.00000 120 -6.6481 2.00000 121 -6.6406 2.00000 122 -6.6179 2.00000 123 -6.3746 2.00000 124 -6.3736 2.00000 125 -6.2169 2.00000 126 -6.1232 2.00000 127 -6.0923 2.00000 128 -6.0559 2.00000 129 -5.8967 2.00000 130 -5.8929 2.00000 131 -5.8793 2.00000 132 -5.8737 2.00000 133 -5.4442 2.00000 134 -5.3865 2.00000 135 -5.2259 2.00000 136 -5.1932 2.00000 137 -4.9792 2.00000 138 -4.9541 2.00000 139 -4.8473 2.00000 140 -4.7777 2.00000 141 -4.4980 2.00000 142 -4.4622 2.00000 143 -4.3284 2.00000 144 -4.2859 2.00000 145 -4.2247 2.00000 146 -4.2108 2.00000 147 -3.9105 2.00000 148 -3.9086 2.00000 149 -3.7553 2.00000 150 -3.7434 2.00000 151 -3.6784 2.00000 152 -3.6775 2.00000 153 -3.4261 2.00000 154 -3.3885 2.00000 155 -2.4346 2.00000 156 -2.3970 2.00000 157 -2.1698 2.00000 158 -2.1254 2.00000 159 -1.9028 1.97464 160 -1.8863 1.92336 161 -1.4688 0.00000 162 -0.7160 0.00000 163 -0.0376 0.00000 164 0.2273 0.00000 165 0.4222 0.00000 166 0.9007 0.00000 167 1.1195 0.00000 168 1.5032 0.00000 169 1.5893 0.00000 170 1.8427 0.00000 171 2.1390 0.00000 172 2.3278 0.00000 173 2.4134 0.00000 174 2.5292 0.00000 175 2.6645 0.00000 176 2.7266 0.00000 177 2.8336 0.00000 178 2.8950 0.00000 179 3.1060 0.00000 180 3.1640 0.00000 181 3.2415 0.00000 182 3.2962 0.00000 183 3.3436 0.00000 184 3.3574 0.00000 185 3.3905 0.00000 186 3.4114 0.00000 187 3.5477 0.00000 188 3.6586 0.00000 189 3.7950 0.00000 190 3.8329 0.00000 191 3.8431 0.00000 192 3.9262 0.00000 193 4.0487 0.00000 194 4.1106 0.00000 195 4.1471 0.00000 196 4.3486 0.00000 197 4.4765 0.00000 198 4.4864 0.00000 199 4.5391 0.00000 200 4.5956 0.00000 201 4.6605 0.00000 202 4.7420 0.00000 203 4.7850 0.00000 204 4.8386 0.00000 205 4.8575 0.00000 206 5.0079 0.00000 207 5.0311 0.00000 208 5.1674 0.00000 209 5.1739 0.00000 210 5.2784 0.00000 211 5.3793 0.00000 212 5.4068 0.00000 213 5.4654 0.00000 214 5.4950 0.00000 215 5.5703 0.00000 216 5.5925 0.00000 217 5.6734 0.00000 218 5.7882 0.00000 219 5.8095 0.00000 220 5.8173 0.00000 221 5.9055 0.00000 222 5.9180 0.00000 223 5.9805 0.00000 224 6.0966 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2766 2.00000 2 -28.2766 2.00000 3 -26.3978 2.00000 4 -26.3978 2.00000 5 -25.5907 2.00000 6 -25.5907 2.00000 7 -25.3817 2.00000 8 -25.3817 2.00000 9 -25.0872 2.00000 10 -25.0872 2.00000 11 -24.9404 2.00000 12 -24.9404 2.00000 13 -24.4683 2.00000 14 -24.4683 2.00000 15 -24.4088 2.00000 16 -24.4071 2.00000 17 -24.1345 2.00000 18 -24.1345 2.00000 19 -24.0995 2.00000 20 -24.0995 2.00000 21 -23.8652 2.00000 22 -23.8652 2.00000 23 -23.3475 2.00000 24 -23.3475 2.00000 25 -23.1004 2.00000 26 -23.1004 2.00000 27 -22.1673 2.00000 28 -22.1672 2.00000 29 -21.8151 2.00000 30 -21.8150 2.00000 31 -21.5169 2.00000 32 -21.5168 2.00000 33 -21.1690 2.00000 34 -21.1688 2.00000 35 -20.3095 2.00000 36 -20.3072 2.00000 37 -20.2538 2.00000 38 -20.2520 2.00000 39 -20.0510 2.00000 40 -20.0504 2.00000 41 -14.4609 2.00000 42 -14.4609 2.00000 43 -14.2948 2.00000 44 -14.2948 2.00000 45 -13.3832 2.00000 46 -13.3832 2.00000 47 -13.3147 2.00000 48 -13.3147 2.00000 49 -13.0193 2.00000 50 -13.0193 2.00000 51 -12.7322 2.00000 52 -12.7322 2.00000 53 -12.5928 2.00000 54 -12.5928 2.00000 55 -11.6734 2.00000 56 -11.6734 2.00000 57 -11.5203 2.00000 58 -11.5203 2.00000 59 -11.3333 2.00000 60 -11.3332 2.00000 61 -11.2235 2.00000 62 -11.2235 2.00000 63 -11.0202 2.00000 64 -11.0202 2.00000 65 -10.7623 2.00000 66 -10.7614 2.00000 67 -10.6071 2.00000 68 -10.6071 2.00000 69 -10.5336 2.00000 70 -10.5336 2.00000 71 -10.0843 2.00000 72 -10.0843 2.00000 73 -9.9817 2.00000 74 -9.9815 2.00000 75 -9.8846 2.00000 76 -9.8846 2.00000 77 -9.6756 2.00000 78 -9.6755 2.00000 79 -9.6326 2.00000 80 -9.6324 2.00000 81 -9.5718 2.00000 82 -9.5718 2.00000 83 -9.4593 2.00000 84 -9.4592 2.00000 85 -8.9580 2.00000 86 -8.9577 2.00000 87 -8.5280 2.00000 88 -8.5280 2.00000 89 -8.4062 2.00000 90 -8.4062 2.00000 91 -8.2927 2.00000 92 -8.2926 2.00000 93 -8.2447 2.00000 94 -8.2447 2.00000 95 -8.0817 2.00000 96 -8.0813 2.00000 97 -7.9709 2.00000 98 -7.9707 2.00000 99 -7.8560 2.00000 100 -7.8560 2.00000 101 -7.7961 2.00000 102 -7.7961 2.00000 103 -7.6501 2.00000 104 -7.6501 2.00000 105 -7.6188 2.00000 106 -7.6188 2.00000 107 -7.5501 2.00000 108 -7.5494 2.00000 109 -7.5405 2.00000 110 -7.5404 2.00000 111 -7.5155 2.00000 112 -7.5154 2.00000 113 -7.3453 2.00000 114 -7.3452 2.00000 115 -7.0592 2.00000 116 -7.0588 2.00000 117 -6.8191 2.00000 118 -6.8188 2.00000 119 -6.6535 2.00000 120 -6.6534 2.00000 121 -6.6058 2.00000 122 -6.6051 2.00000 123 -6.4193 2.00000 124 -6.4188 2.00000 125 -6.1105 2.00000 126 -6.1102 2.00000 127 -6.0240 2.00000 128 -6.0240 2.00000 129 -5.9058 2.00000 130 -5.9058 2.00000 131 -5.8167 2.00000 132 -5.8167 2.00000 133 -5.3556 2.00000 134 -5.3555 2.00000 135 -5.2340 2.00000 136 -5.2340 2.00000 137 -4.9650 2.00000 138 -4.9649 2.00000 139 -4.7708 2.00000 140 -4.7706 2.00000 141 -4.4740 2.00000 142 -4.4739 2.00000 143 -4.3326 2.00000 144 -4.3324 2.00000 145 -4.2194 2.00000 146 -4.2191 2.00000 147 -3.9052 2.00000 148 -3.9039 2.00000 149 -3.7392 2.00000 150 -3.7375 2.00000 151 -3.6956 2.00000 152 -3.6944 2.00000 153 -3.4121 2.00000 154 -3.4120 2.00000 155 -2.4190 2.00000 156 -2.4177 2.00000 157 -2.1516 2.00000 158 -2.1499 2.00000 159 -1.8928 1.94934 160 -1.8905 1.94104 161 -1.4113 0.00000 162 -1.4113 0.00000 163 0.2983 0.00000 164 0.2983 0.00000 165 1.0777 0.00000 166 1.0777 0.00000 167 1.1310 0.00000 168 1.1310 0.00000 169 1.6475 0.00000 170 1.6475 0.00000 171 1.9681 0.00000 172 1.9681 0.00000 173 2.4371 0.00000 174 2.4371 0.00000 175 2.7640 0.00000 176 2.7640 0.00000 177 2.9335 0.00000 178 2.9335 0.00000 179 3.1311 0.00000 180 3.1311 0.00000 181 3.1910 0.00000 182 3.1910 0.00000 183 3.2920 0.00000 184 3.2920 0.00000 185 3.4009 0.00000 186 3.4009 0.00000 187 3.6178 0.00000 188 3.6179 0.00000 189 3.7221 0.00000 190 3.7221 0.00000 191 3.9615 0.00000 192 3.9615 0.00000 193 4.2280 0.00000 194 4.2281 0.00000 195 4.2883 0.00000 196 4.2884 0.00000 197 4.4043 0.00000 198 4.4044 0.00000 199 4.4457 0.00000 200 4.4458 0.00000 201 4.7097 0.00000 202 4.7100 0.00000 203 4.7788 0.00000 204 4.7789 0.00000 205 4.9381 0.00000 206 4.9382 0.00000 207 5.0180 0.00000 208 5.0180 0.00000 209 5.1016 0.00000 210 5.1017 0.00000 211 5.3039 0.00000 212 5.3040 0.00000 213 5.4363 0.00000 214 5.4365 0.00000 215 5.6340 0.00000 216 5.6342 0.00000 217 5.6855 0.00000 218 5.6856 0.00000 219 5.7224 0.00000 220 5.7225 0.00000 221 5.8587 0.00000 222 5.8588 0.00000 223 5.9237 0.00000 224 5.9239 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2754 2.00000 2 -28.2733 2.00000 3 -26.3980 2.00000 4 -26.3973 2.00000 5 -25.6008 2.00000 6 -25.5762 2.00000 7 -25.3884 2.00000 8 -25.3839 2.00000 9 -25.0904 2.00000 10 -25.0734 2.00000 11 -24.9841 2.00000 12 -24.9237 2.00000 13 -24.5268 2.00000 14 -24.5232 2.00000 15 -24.4081 2.00000 16 -24.4063 2.00000 17 -24.1766 2.00000 18 -24.1680 2.00000 19 -24.0228 2.00000 20 -23.9713 2.00000 21 -23.8870 2.00000 22 -23.8208 2.00000 23 -23.3510 2.00000 24 -23.3506 2.00000 25 -23.1048 2.00000 26 -23.0914 2.00000 27 -22.1650 2.00000 28 -22.1643 2.00000 29 -21.8461 2.00000 30 -21.8359 2.00000 31 -21.5119 2.00000 32 -21.4721 2.00000 33 -21.1946 2.00000 34 -21.1363 2.00000 35 -20.3155 2.00000 36 -20.2970 2.00000 37 -20.2732 2.00000 38 -20.2639 2.00000 39 -20.0638 2.00000 40 -20.0217 2.00000 41 -14.5537 2.00000 42 -14.4966 2.00000 43 -14.2997 2.00000 44 -14.2896 2.00000 45 -13.5455 2.00000 46 -13.4055 2.00000 47 -13.3054 2.00000 48 -13.2742 2.00000 49 -13.0616 2.00000 50 -13.0278 2.00000 51 -12.8534 2.00000 52 -12.7817 2.00000 53 -12.5468 2.00000 54 -12.3793 2.00000 55 -11.6944 2.00000 56 -11.6265 2.00000 57 -11.5209 2.00000 58 -11.5149 2.00000 59 -11.3163 2.00000 60 -11.2134 2.00000 61 -11.1515 2.00000 62 -11.1050 2.00000 63 -10.9773 2.00000 64 -10.9516 2.00000 65 -10.8022 2.00000 66 -10.7276 2.00000 67 -10.6911 2.00000 68 -10.5923 2.00000 69 -10.4759 2.00000 70 -10.4399 2.00000 71 -10.0541 2.00000 72 -10.0366 2.00000 73 -9.9659 2.00000 74 -9.9438 2.00000 75 -9.9190 2.00000 76 -9.9116 2.00000 77 -9.8042 2.00000 78 -9.7214 2.00000 79 -9.6976 2.00000 80 -9.5951 2.00000 81 -9.5891 2.00000 82 -9.5014 2.00000 83 -9.4373 2.00000 84 -9.3779 2.00000 85 -9.0254 2.00000 86 -9.0222 2.00000 87 -8.6183 2.00000 88 -8.5051 2.00000 89 -8.4344 2.00000 90 -8.4169 2.00000 91 -8.3900 2.00000 92 -8.2931 2.00000 93 -8.1731 2.00000 94 -8.1416 2.00000 95 -8.1279 2.00000 96 -8.0344 2.00000 97 -7.9900 2.00000 98 -7.9598 2.00000 99 -7.9201 2.00000 100 -7.9119 2.00000 101 -7.8092 2.00000 102 -7.7713 2.00000 103 -7.6999 2.00000 104 -7.6909 2.00000 105 -7.6447 2.00000 106 -7.6231 2.00000 107 -7.5681 2.00000 108 -7.5476 2.00000 109 -7.5236 2.00000 110 -7.5028 2.00000 111 -7.4722 2.00000 112 -7.4511 2.00000 113 -7.3990 2.00000 114 -7.3381 2.00000 115 -7.1069 2.00000 116 -7.0392 2.00000 117 -6.8586 2.00000 118 -6.7596 2.00000 119 -6.6590 2.00000 120 -6.6375 2.00000 121 -6.6272 2.00000 122 -6.5428 2.00000 123 -6.4420 2.00000 124 -6.2599 2.00000 125 -6.1936 2.00000 126 -6.1432 2.00000 127 -6.1221 2.00000 128 -6.0837 2.00000 129 -5.9118 2.00000 130 -5.9001 2.00000 131 -5.8761 2.00000 132 -5.8566 2.00000 133 -5.4723 2.00000 134 -5.3460 2.00000 135 -5.2051 2.00000 136 -5.1875 2.00000 137 -4.9626 2.00000 138 -4.9531 2.00000 139 -4.8423 2.00000 140 -4.8092 2.00000 141 -4.5089 2.00000 142 -4.4420 2.00000 143 -4.3491 2.00000 144 -4.2925 2.00000 145 -4.2192 2.00000 146 -4.1974 2.00000 147 -3.9168 2.00000 148 -3.8980 2.00000 149 -3.7769 2.00000 150 -3.7257 2.00000 151 -3.7044 2.00000 152 -3.6741 2.00000 153 -3.4126 2.00000 154 -3.3893 2.00000 155 -2.4532 2.00000 156 -2.3891 2.00000 157 -2.1707 2.00000 158 -2.1171 2.00000 159 -1.8940 1.95312 160 -1.8915 1.94479 161 -1.1641 0.00000 162 -1.1032 0.00000 163 -0.1493 0.00000 164 0.0291 0.00000 165 0.7608 0.00000 166 0.9809 0.00000 167 1.3206 0.00000 168 1.5824 0.00000 169 1.7753 0.00000 170 1.8776 0.00000 171 2.0073 0.00000 172 2.0638 0.00000 173 2.5174 0.00000 174 2.5241 0.00000 175 2.5991 0.00000 176 2.7459 0.00000 177 2.8081 0.00000 178 2.8635 0.00000 179 3.0235 0.00000 180 3.0612 0.00000 181 3.2197 0.00000 182 3.2649 0.00000 183 3.3025 0.00000 184 3.3687 0.00000 185 3.4105 0.00000 186 3.4295 0.00000 187 3.5797 0.00000 188 3.6196 0.00000 189 3.6825 0.00000 190 3.7424 0.00000 191 3.8603 0.00000 192 3.8734 0.00000 193 4.0608 0.00000 194 4.1956 0.00000 195 4.2971 0.00000 196 4.3050 0.00000 197 4.4145 0.00000 198 4.4825 0.00000 199 4.5525 0.00000 200 4.5554 0.00000 201 4.7009 0.00000 202 4.7897 0.00000 203 4.8201 0.00000 204 4.9146 0.00000 205 4.9801 0.00000 206 5.0060 0.00000 207 5.0395 0.00000 208 5.1223 0.00000 209 5.2400 0.00000 210 5.2641 0.00000 211 5.3503 0.00000 212 5.3652 0.00000 213 5.4965 0.00000 214 5.4976 0.00000 215 5.5489 0.00000 216 5.6050 0.00000 217 5.6430 0.00000 218 5.6680 0.00000 219 5.7524 0.00000 220 5.8094 0.00000 221 5.8175 0.00000 222 5.8926 0.00000 223 5.9470 0.00000 224 5.9656 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.349 -0.001 -0.004 10.351 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 0.005 -0.039 0.022 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.039 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.022 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.011 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.011 0.004 -0.010 0.043 -0.007 0.020 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.23319 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78859.75280 79049.57919-85563.77674 -313.89420 557.59905 110.15506 Hartree 83673.56348 83928.21926-77972.80595 -124.53653 262.17392 89.03813 E(xc) -1470.10383 -1470.33816 -1472.90821 -1.03342 1.58326 0.18243 Local ************************159194.75117 390.33977 -747.10124 -201.62196 n-local -844.06883 -837.90773 -852.89979 -2.02596 1.96645 0.68574 augment 206.65992 210.77325 218.56183 3.07046 -4.79198 0.27200 Kinetic 6061.70820 6107.25059 6239.47042 47.98876 -70.62299 1.48289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68287 -6.73077 -5.84649 0.02989 0.15161 -0.07078 ------------------------------------------------------------------------------------- Total 2.58185 -2.75914 -2.71511 -0.06122 0.95808 0.12349 in kB 2.22866 -2.38169 -2.34369 -0.05284 0.82701 0.10660 external pressure = -0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.328E+01 -.577E+00 0.148E+03 -.248E+01 0.782E+00 -.149E+03 -.803E+00 -.218E+00 0.134E+01 0.736E-03 -.418E-02 -.249E-02 0.328E+01 -.585E+00 0.148E+03 -.248E+01 0.782E+00 -.149E+03 -.803E+00 -.218E+00 0.134E+01 -.698E-03 0.383E-02 -.186E-02 0.328E+01 -.250E+01 -.279E+03 -.350E+01 0.196E+01 0.278E+03 0.226E+00 0.541E+00 0.133E+01 -.137E-03 -.199E-03 -.183E-02 0.328E+01 -.250E+01 -.279E+03 -.350E+01 0.196E+01 0.278E+03 0.226E+00 0.541E+00 0.133E+01 -.148E-03 -.308E-04 -.176E-02 -.572E+01 -.120E+02 -.289E+03 0.454E+01 0.135E+02 0.284E+03 0.113E+01 -.151E+01 0.546E+01 -.265E-03 0.824E-04 -.581E-02 0.380E+01 0.552E+01 0.994E+03 -.533E+01 -.807E+01 -.100E+04 0.151E+01 0.254E+01 0.626E+01 -.860E-03 0.935E-03 0.248E-01 -.572E+01 -.120E+02 -.289E+03 0.454E+01 0.135E+02 0.284E+03 0.113E+01 -.151E+01 0.546E+01 -.179E-04 0.145E-02 -.427E-02 0.380E+01 0.552E+01 0.994E+03 -.533E+01 -.807E+01 -.100E+04 0.151E+01 0.254E+01 0.626E+01 0.149E-02 0.134E-02 -.265E-01 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.194E+03 -.354E+02 0.211E+02 0.856E+01 0.400E-02 0.532E-04 -.346E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 0.166E-01 -.284E-01 -.109E-02 -.187E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.194E+03 -.354E+02 0.211E+02 0.856E+01 0.413E-02 -.288E-03 -.555E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.190E+03 -.112E+04 0.320E+02 -.287E+02 0.151E+02 -.146E-01 0.198E-01 0.221E-02 -.334E+02 -.100E+03 -.828E+03 0.369E+02 0.113E+03 0.859E+03 -.355E+01 -.129E+02 -.317E+02 0.960E-03 0.691E-03 -.167E-02 -.272E+01 0.223E+03 0.127E+04 0.303E+01 -.262E+03 -.131E+04 -.290E+00 0.396E+02 0.365E+02 0.658E-03 -.274E-01 -.552E-02 -.334E+02 -.100E+03 -.828E+03 0.369E+02 0.113E+03 0.859E+03 -.355E+01 -.129E+02 -.317E+02 0.103E-02 0.150E-02 -.131E-02 -.272E+01 0.223E+03 0.127E+04 0.303E+01 -.262E+03 -.131E+04 -.290E+00 0.396E+02 0.365E+02 0.775E-03 0.261E-01 0.144E-01 0.654E+01 -.186E+03 0.813E+02 -.814E+01 0.222E+03 -.116E+03 0.160E+01 -.364E+02 0.349E+02 -.726E-03 -.741E-03 -.257E-02 0.560E+02 0.110E+03 0.498E+03 -.613E+02 -.124E+03 -.469E+03 0.534E+01 0.139E+02 -.298E+02 -.522E-02 -.134E-01 0.253E-01 0.653E+01 -.186E+03 0.813E+02 -.814E+01 0.222E+03 -.116E+03 0.160E+01 -.364E+02 0.349E+02 -.850E-04 0.333E-02 -.203E-02 0.560E+02 0.110E+03 0.498E+03 -.613E+02 -.124E+03 -.469E+03 0.534E+01 0.139E+02 -.298E+02 0.371E-02 0.171E-01 -.308E-01 0.175E+03 0.147E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.487E+01 0.121E-03 -.573E-03 -.515E-02 -.244E+03 -.952E+02 0.103E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.693E+01 0.103E-01 0.113E-01 0.445E-02 0.175E+03 0.147E+03 -.262E+03 -.209E+03 -.174E+03 0.257E+03 0.331E+02 0.274E+02 0.487E+01 0.457E-03 -.431E-03 -.286E-02 -.244E+03 -.952E+02 0.103E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.693E+01 -.253E-01 -.194E-01 -.738E-02 -.201E+02 -.220E+02 0.226E+03 0.119E+02 0.233E+02 -.265E+03 0.817E+01 -.130E+01 0.388E+02 -.406E-02 -.598E-02 -.155E-02 0.242E+02 0.370E+02 0.583E+03 -.173E+02 -.478E+02 -.557E+03 -.696E+01 0.108E+02 -.265E+02 0.140E-01 -.207E-01 -.119E-01 -.201E+02 -.220E+02 0.226E+03 0.119E+02 0.233E+02 -.265E+03 0.817E+01 -.130E+01 0.388E+02 -.204E-02 0.231E-02 -.606E-02 0.242E+02 0.370E+02 0.583E+03 -.173E+02 -.478E+02 -.557E+03 -.696E+01 0.108E+02 -.265E+02 -.544E-02 0.182E-01 -.458E-02 -.341E+02 0.294E+02 0.639E+02 0.716E+02 -.409E+02 -.460E+02 -.375E+02 0.115E+02 -.179E+02 -.450E-02 0.106E-01 -.106E-01 0.514E+02 -.571E+02 0.777E+03 -.770E+02 0.678E+02 -.770E+03 0.256E+02 -.107E+02 -.779E+01 0.917E-02 0.257E-01 -.206E-02 -.341E+02 0.294E+02 0.639E+02 0.716E+02 -.409E+02 -.460E+02 -.375E+02 0.115E+02 -.179E+02 -.242E-02 0.233E-02 -.821E-02 0.514E+02 -.571E+02 0.777E+03 -.770E+02 0.678E+02 -.770E+03 0.256E+02 -.107E+02 -.779E+01 -.738E-02 -.282E-01 0.908E-03 0.482E+02 -.247E+02 0.187E+03 -.688E+02 0.398E+02 -.159E+03 0.205E+02 -.151E+02 -.283E+02 -.216E-02 -.577E-02 -.164E-01 -.526E+02 -.757E+01 0.506E+03 0.375E+02 -.762E+01 -.481E+03 0.152E+02 0.152E+02 -.246E+02 0.730E-02 -.120E-02 0.427E-02 0.482E+02 -.247E+02 0.187E+03 -.688E+02 0.398E+02 -.159E+03 0.205E+02 -.151E+02 -.283E+02 -.218E-02 0.101E-02 0.389E-02 -.526E+02 -.758E+01 0.506E+03 0.375E+02 -.762E+01 -.481E+03 0.152E+02 0.152E+02 -.246E+02 -.649E-02 0.215E-02 -.186E-01 0.770E+01 -.289E+01 -.748E+03 -.244E+02 0.433E+01 0.776E+03 0.167E+02 -.140E+01 -.271E+02 -.558E-03 0.827E-03 -.583E-02 0.828E+01 0.422E+01 -.108E+04 -.248E+02 0.158E+02 0.111E+04 0.165E+02 -.200E+02 -.275E+02 0.123E-02 0.272E-02 -.854E-02 0.770E+01 -.289E+01 -.748E+03 -.244E+02 0.433E+01 0.776E+03 0.167E+02 -.140E+01 -.271E+02 -.510E-03 0.146E-02 -.619E-02 0.828E+01 0.422E+01 -.108E+04 -.248E+02 0.158E+02 0.111E+04 0.165E+02 -.200E+02 -.275E+02 0.125E-02 0.289E-02 -.825E-02 0.594E+01 0.251E+01 -.811E+03 0.830E+01 -.317E+00 0.839E+03 -.142E+02 -.219E+01 -.279E+02 0.146E-02 0.272E-03 -.707E-02 -.289E+02 0.181E+02 -.105E+04 0.659E+02 -.109E+02 0.106E+04 -.370E+02 -.717E+01 -.784E+01 0.335E-02 0.129E-02 -.628E-02 0.593E+01 0.251E+01 -.811E+03 0.830E+01 -.317E+00 0.839E+03 -.142E+02 -.219E+01 -.279E+02 0.152E-02 -.315E-03 -.673E-02 -.289E+02 0.181E+02 -.105E+04 0.659E+02 -.109E+02 0.106E+04 -.370E+02 -.717E+01 -.784E+01 0.337E-02 0.119E-02 -.655E-02 -.125E+02 -.422E+02 -.109E+04 0.263E+02 0.503E+02 0.105E+04 -.138E+02 -.818E+01 0.379E+02 0.253E-02 -.414E-03 -.579E-02 0.801E+01 -.371E+01 -.430E+03 -.747E+01 0.133E+02 0.457E+03 -.544E+00 -.963E+01 -.268E+02 0.289E-02 0.270E-02 -.474E-02 -.125E+02 -.422E+02 -.109E+04 0.263E+02 0.503E+02 0.105E+04 -.138E+02 -.818E+01 0.379E+02 0.254E-02 -.564E-03 -.577E-02 0.801E+01 -.371E+01 -.430E+03 -.747E+01 0.133E+02 0.457E+03 -.544E+00 -.963E+01 -.268E+02 0.302E-02 0.171E-02 -.612E-02 0.150E+02 -.431E+02 -.295E+02 -.175E+02 0.485E+02 0.353E+02 0.254E+01 -.539E+01 -.572E+01 -.118E-03 -.250E-03 -.515E-03 0.291E+01 0.162E+02 0.173E+03 -.109E+01 -.192E+02 -.177E+03 -.184E+01 0.302E+01 0.482E+01 0.410E-02 -.513E-02 -.332E-02 0.150E+02 -.431E+02 -.295E+02 -.175E+02 0.485E+02 0.353E+02 0.254E+01 -.539E+01 -.572E+01 0.724E-05 0.301E-03 -.128E-02 0.292E+01 0.162E+02 0.173E+03 -.109E+01 -.192E+02 -.177E+03 -.184E+01 0.302E+01 0.482E+01 -.343E-02 0.473E-02 0.207E-02 -.461E+02 0.325E+02 -.283E+01 0.518E+02 -.374E+02 0.621E+01 -.566E+01 0.489E+01 -.336E+01 -.124E-03 -.744E-03 -.733E-03 0.375E+02 -.220E+02 0.129E+03 -.424E+02 0.269E+02 -.131E+03 0.488E+01 -.496E+01 0.188E+01 0.110E-02 -.365E-02 0.108E-02 -.461E+02 0.325E+02 -.283E+01 0.518E+02 -.374E+02 0.621E+01 -.566E+01 0.489E+01 -.336E+01 0.215E-03 0.559E-03 -.107E-02 0.375E+02 -.220E+02 0.129E+03 -.424E+02 0.269E+02 -.131E+03 0.488E+01 -.496E+01 0.188E+01 -.129E-02 0.430E-02 -.293E-02 0.527E+02 0.473E+02 0.567E+02 -.584E+02 -.523E+02 -.600E+02 0.570E+01 0.502E+01 0.330E+01 -.588E-03 0.991E-03 -.142E-02 -.372E+02 -.219E+02 0.115E+03 0.435E+02 0.254E+02 -.115E+03 -.633E+01 -.357E+01 -.673E+00 0.266E-02 0.408E-02 -.271E-02 0.527E+02 0.473E+02 0.567E+02 -.584E+02 -.523E+02 -.600E+02 0.570E+01 0.502E+01 0.330E+01 -.214E-03 -.807E-03 -.132E-02 -.372E+02 -.219E+02 0.115E+03 0.435E+02 0.254E+02 -.115E+03 -.633E+01 -.357E+01 -.673E+00 -.202E-02 -.357E-02 0.149E-02 0.338E+02 -.626E+02 0.131E+02 -.372E+02 0.701E+02 -.130E+02 0.331E+01 -.753E+01 -.126E+00 -.201E-03 0.632E-03 -.181E-02 -.117E+02 0.265E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.856E+00 0.588E+01 0.454E+01 0.202E-02 0.657E-02 -.113E-03 0.338E+02 -.626E+02 0.131E+02 -.372E+02 0.701E+02 -.130E+02 0.331E+01 -.753E+01 -.126E+00 0.999E-04 -.366E-03 -.590E-03 -.117E+02 0.265E+02 0.192E+03 0.126E+02 -.324E+02 -.197E+03 -.856E+00 0.588E+01 0.454E+01 -.229E-02 -.744E-02 -.744E-03 -.673E+02 -.803E+01 0.647E+02 0.749E+02 0.797E+01 -.668E+02 -.758E+01 0.451E-01 0.217E+01 -.772E-03 -.897E-03 -.293E-02 -.250E+01 -.298E+01 0.159E+03 -.411E+00 0.351E+01 -.163E+03 0.291E+01 -.525E+00 0.461E+01 0.313E-02 -.335E-03 0.308E-02 -.673E+02 -.804E+01 0.647E+02 0.749E+02 0.797E+01 -.668E+02 -.758E+01 0.451E-01 0.217E+01 0.726E-04 0.533E-03 0.883E-03 -.249E+01 -.298E+01 0.159E+03 -.411E+00 0.351E+01 -.163E+03 0.291E+01 -.525E+00 0.461E+01 -.377E-02 0.222E-03 -.510E-02 0.306E+02 0.339E+02 0.826E+02 -.330E+02 -.384E+02 -.866E+02 0.243E+01 0.446E+01 0.401E+01 0.309E-03 0.877E-04 -.390E-02 -.610E+02 -.384E+02 0.108E+03 0.678E+02 0.426E+02 -.109E+03 -.680E+01 -.420E+01 0.120E+01 0.499E-03 0.721E-03 0.306E-03 0.306E+02 0.339E+02 0.826E+02 -.330E+02 -.384E+02 -.866E+02 0.243E+01 0.446E+01 0.401E+01 -.196E-03 -.829E-04 0.172E-02 -.610E+02 -.384E+02 0.108E+03 0.678E+02 0.426E+02 -.109E+03 -.680E+01 -.420E+01 0.120E+01 -.144E-04 -.512E-03 -.229E-02 0.481E+01 -.171E+02 -.460E+02 -.609E+01 0.211E+02 0.408E+02 0.129E+01 -.397E+01 0.523E+01 0.297E-04 -.589E-04 -.758E-03 0.157E+02 0.676E+02 -.156E+03 -.165E+02 -.752E+02 0.154E+03 0.829E+00 0.755E+01 0.179E+01 -.135E-03 -.848E-04 -.111E-02 0.481E+01 -.171E+02 -.460E+02 -.609E+01 0.211E+02 0.408E+02 0.129E+01 -.397E+01 0.523E+01 0.407E-04 0.604E-04 -.913E-03 0.157E+02 0.676E+02 -.156E+03 -.165E+02 -.752E+02 0.154E+03 0.829E+00 0.755E+01 0.179E+01 -.131E-03 -.910E-04 -.105E-02 -.485E+02 0.147E+02 -.968E+02 0.546E+02 -.186E+02 0.951E+02 -.602E+01 0.388E+01 0.169E+01 0.449E-04 -.745E-04 -.916E-03 -.492E+02 -.145E+02 -.139E+03 0.550E+02 0.165E+02 0.135E+03 -.580E+01 -.201E+01 0.383E+01 -.139E-04 0.110E-03 -.110E-02 -.485E+02 0.147E+02 -.968E+02 0.546E+02 -.186E+02 0.951E+02 -.602E+01 0.388E+01 0.169E+01 0.597E-04 0.673E-04 -.951E-03 -.492E+02 -.145E+02 -.139E+03 0.550E+02 0.165E+02 0.135E+03 -.580E+01 -.201E+01 0.383E+01 -.711E-05 0.155E-03 -.104E-02 0.421E+02 0.190E+02 -.112E+03 -.476E+02 -.230E+02 0.110E+03 0.554E+01 0.395E+01 0.153E+01 -.459E-08 -.157E-04 -.909E-03 0.712E+02 -.291E+02 -.211E+03 -.785E+02 0.321E+02 0.214E+03 0.719E+01 -.309E+01 -.293E+01 0.240E-03 0.280E-04 -.754E-03 0.421E+02 0.190E+02 -.112E+03 -.476E+02 -.230E+02 0.110E+03 0.554E+01 0.395E+01 0.153E+01 0.541E-05 -.141E-03 -.881E-03 0.712E+02 -.291E+02 -.211E+03 -.785E+02 0.321E+02 0.214E+03 0.719E+01 -.309E+01 -.293E+01 0.242E-03 0.952E-05 -.786E-03 -.341E+01 -.182E+02 -.519E+02 0.451E+01 0.223E+02 0.464E+02 -.111E+01 -.409E+01 0.546E+01 -.485E-05 -.432E-04 -.805E-03 0.721E+01 0.487E+02 -.131E+03 -.899E+01 -.546E+02 0.127E+03 0.178E+01 0.591E+01 0.385E+01 0.202E-03 0.247E-03 -.850E-03 -.341E+01 -.182E+02 -.519E+02 0.451E+01 0.223E+02 0.464E+02 -.111E+01 -.409E+01 0.546E+01 0.143E-04 -.162E-03 -.651E-03 0.721E+01 0.487E+02 -.131E+03 -.899E+01 -.546E+02 0.127E+03 0.178E+01 0.591E+01 0.385E+01 0.208E-03 0.259E-03 -.917E-03 0.623E+02 -.441E+02 -.223E+03 -.685E+02 0.484E+02 0.227E+03 0.616E+01 -.425E+01 -.384E+01 -.168E-03 -.392E-04 -.234E-03 0.385E+02 0.512E+01 -.540E+01 -.451E+02 -.608E+01 0.911E+00 0.656E+01 0.936E+00 0.446E+01 -.171E-04 0.704E-04 -.687E-03 0.623E+02 -.441E+02 -.223E+03 -.685E+02 0.484E+02 0.227E+03 0.616E+01 -.425E+01 -.384E+01 -.165E-03 -.516E-04 -.227E-03 0.385E+02 0.512E+01 -.540E+01 -.451E+02 -.608E+01 0.911E+00 0.656E+01 0.936E+00 0.446E+01 0.358E-04 -.141E-03 -.101E-02 -.373E+02 0.482E+02 -.239E+03 0.410E+02 -.536E+02 0.244E+03 -.372E+01 0.535E+01 -.530E+01 0.160E-03 -.892E-04 -.264E-03 -.325E+02 0.186E+02 -.113E+02 0.388E+02 -.209E+02 0.747E+01 -.631E+01 0.233E+01 0.381E+01 -.980E-04 0.278E-04 -.944E-03 -.373E+02 0.482E+02 -.239E+03 0.410E+02 -.536E+02 0.244E+03 -.372E+01 0.535E+01 -.530E+01 0.159E-03 -.765E-04 -.261E-03 -.325E+02 0.186E+02 -.113E+02 0.388E+02 -.209E+02 0.747E+01 -.631E+01 0.233E+01 0.381E+01 -.985E-04 0.197E-03 -.572E-03 ----------------------------------------------------------------------------------------------- 0.172E+02 0.435E+02 0.989E+02 -.355E-13 -.657E-12 -.178E-13 -.173E+02 -.435E+02 -.987E+02 0.126E-01 0.679E-02 -.232E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14156 -0.10728 15.12672 0.019355 -0.013094 -0.022141 3.46368 4.84301 15.12672 0.019355 -0.013094 -0.022141 6.90448 9.11489 21.19105 0.004749 -0.019272 0.021689 3.29924 4.16459 21.19105 0.004749 -0.019272 0.021689 3.16012 8.14234 18.87179 -0.042039 0.007777 0.038257 3.84776 1.63357 12.60198 -0.025144 -0.008343 0.029583 6.76535 3.19204 18.87179 -0.042039 0.007777 0.038257 0.24253 6.58387 12.60198 -0.025144 -0.008343 0.029583 0.80225 2.38522 18.70815 0.040494 -0.008464 0.006721 6.38982 7.58896 12.38855 0.008891 0.007656 -0.018772 4.40749 7.33552 18.70815 0.040494 -0.008464 0.006721 2.78459 2.63866 12.38855 0.008891 0.007656 -0.018772 3.22891 8.79600 20.28031 -0.010011 0.007458 0.011937 3.85550 0.55576 11.64590 0.023154 -0.029814 -0.028216 6.83414 3.84571 20.28031 -0.010011 0.007458 0.011937 0.25026 5.50605 11.64590 0.023154 -0.029814 -0.028216 3.05105 9.18527 17.87883 -0.003265 0.013010 0.013671 3.62206 1.02223 14.03458 -0.008596 -0.011206 0.017665 6.65628 4.23498 17.87883 -0.003265 0.013010 0.013671 0.01682 5.97253 14.03458 -0.008596 -0.011206 0.017665 1.99968 7.21159 18.89368 0.004094 0.004703 -0.000366 5.18397 2.34065 12.69470 -0.021216 -0.005701 -0.020658 5.60491 2.26130 18.89368 0.004094 0.004703 -0.000366 1.57874 7.29094 12.69470 -0.021216 -0.005701 -0.020658 1.27165 0.76353 16.40865 -0.016929 0.006768 0.002979 5.38353 8.89179 14.31823 -0.022693 0.021338 -0.017730 4.87688 5.71383 16.40865 -0.016929 0.006768 0.002979 1.77830 3.94149 14.31823 -0.022693 0.021338 -0.017730 2.05138 5.00217 16.81440 -0.018962 0.016751 0.011001 4.85663 4.75466 13.73013 0.006045 0.015505 0.021840 5.65662 0.05188 16.81440 -0.018962 0.016751 0.011001 1.25139 9.70495 13.73013 0.006045 0.015505 0.021840 0.53724 7.80861 15.83914 -0.004468 0.010442 0.010561 6.61935 1.92677 14.72626 0.021844 0.000813 0.027586 4.14248 2.85832 15.83914 -0.004468 0.010442 0.010561 3.01411 6.87706 14.72626 0.021844 0.000813 0.027586 1.17068 0.61193 20.57228 -0.016170 0.029346 0.006669 1.30808 7.94071 21.93011 -0.017722 -0.006048 -0.022987 4.77591 5.56223 20.57228 -0.016170 0.029346 0.006669 4.91331 2.99042 21.93011 -0.017722 -0.006048 -0.022987 1.68631 5.41553 20.77933 0.025384 -0.007697 0.031378 2.00647 2.72508 22.07481 -0.013908 0.030658 0.001830 5.29155 0.46523 20.77933 0.025384 -0.007697 0.031378 5.61171 7.67538 22.07481 -0.013908 0.030658 0.001830 3.41481 5.05640 23.14561 0.017482 0.005147 0.002780 3.23337 3.23623 19.43338 0.002600 0.010173 0.002075 7.02005 0.10610 23.14561 0.017482 0.005147 0.002780 6.83860 8.18653 19.43338 0.002600 0.010173 0.002075 0.98082 1.38656 17.10071 0.022394 -0.003132 0.010650 5.70936 8.37504 13.48122 -0.005659 -0.006075 -0.003803 4.58605 6.33686 17.10071 0.022394 -0.003132 0.010650 2.10412 3.42474 13.48122 -0.005659 -0.006075 -0.003803 1.94010 0.18838 16.83260 -0.001588 -0.014939 0.002124 4.71006 9.58655 14.04444 0.006567 -0.022646 0.004712 5.54534 5.13868 16.83260 -0.001588 -0.014939 0.002124 1.10483 4.63626 14.04444 0.006567 -0.022646 0.004712 1.36275 4.42669 16.42379 0.009396 0.019176 0.007187 5.73186 5.23088 13.81803 -0.017894 -0.026374 -0.010337 4.96798 9.37698 16.42379 0.009396 0.019176 0.007187 2.12663 0.28058 13.81803 -0.017894 -0.026374 -0.010337 1.63904 5.89104 16.81862 0.000023 0.001355 -0.012611 4.98626 3.96414 13.13566 0.013178 -0.005432 0.000571 5.24428 0.94075 16.81862 0.000023 0.001355 -0.012611 1.38102 8.91443 13.13566 0.013178 -0.005432 0.000571 1.48669 7.79935 15.56285 0.003203 -0.002201 0.003931 6.06212 2.04260 13.84479 -0.009185 0.000361 -0.012811 5.09192 2.84905 15.56285 0.003203 -0.002201 0.003931 2.45689 6.99289 13.84479 -0.009185 0.000361 -0.012811 0.17460 7.10242 15.18766 0.001352 0.005631 -0.018489 0.23371 2.43860 14.57113 0.002238 0.003912 -0.011597 3.77983 2.15212 15.18766 0.001352 0.005631 -0.018489 3.83894 7.38890 14.57113 0.002238 0.003912 -0.011597 0.98257 1.21413 19.77319 -0.003008 -0.012009 0.001281 1.21059 6.98459 21.69095 0.001630 0.000543 0.003434 4.58781 6.16443 19.77319 -0.003008 -0.012009 0.001281 4.81583 2.03430 21.69095 0.001630 0.000543 0.003434 1.98594 0.08372 20.33174 0.035512 -0.001638 0.012699 2.10960 8.20805 21.38712 0.009462 0.011603 -0.001618 5.59118 5.03401 20.33174 0.035512 -0.001638 0.012699 5.71483 3.25775 21.38712 0.009462 0.011603 -0.001618 0.88560 4.84625 20.54381 0.000308 -0.018733 -0.023224 1.16277 3.07630 22.40648 -0.012768 -0.009446 -0.012058 4.49083 -0.10404 20.54381 0.000308 -0.018733 -0.023224 4.76800 8.02659 22.40648 -0.012768 -0.009446 -0.012058 1.84206 6.01401 19.97640 0.010464 0.015673 -0.017594 1.74071 1.91723 21.54086 0.009452 0.010067 -0.008177 5.44729 1.06371 19.97640 0.010464 0.015673 -0.017594 5.34595 6.86752 21.54086 0.009452 0.010067 -0.008177 2.70372 5.52962 23.61050 -0.016086 0.001438 -0.014106 2.42892 3.11523 18.87724 0.000435 -0.002085 -0.007345 6.30896 0.57933 23.61050 -0.016086 0.001438 -0.014106 6.03416 8.06553 18.87724 0.000435 -0.002085 -0.007345 0.21916 -0.50691 23.78270 -0.001045 0.006285 -0.009959 0.43298 7.88597 18.93943 -0.011351 -0.029244 -0.010213 3.82440 4.44338 23.78270 -0.001045 0.006285 -0.009959 4.03822 2.93567 18.93943 -0.011351 -0.029244 -0.010213 ----------------------------------------------------------------------------------- total drift: 0.001445 -0.002055 0.001188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5940167256 eV energy without entropy= -504.5803853611 energy(sigma->0) = -504.58720104 d Force = 0.1316303E-02[ 0.102E-02, 0.161E-02] d Energy = 0.1323487E-02-0.718E-05 d Force =-0.8985591E+01[-0.898E+01,-0.899E+01] d Ewald =-0.8985591E+01-0.261E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001323 1 .order -0.001316 -0.001608 -0.001024 (g-gl).g = 0.553E-02 g.g = 0.542E-02 gl.gl = 0.515E-02 g(Force) = 0.542E-02 g(Stress)= 0.000E+00 ortho =-0.431E-04 gamma = 1.07286 trial = 0.29944 opt step = 0.82476 (harmonic = 0.82476) maximal distance =0.00559053 next E = -504.594908 (d E = -0.00221) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5987971E-02 (-0.2074955E+00) number of electron 320.0000009 magnetization augmentation part 24.2897893 magnetization free energy = -0.499354831796E+03 energy without entropy= -0.499341456162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4231450E-02 (-0.4701589E-02) number of electron 320.0000009 magnetization augmentation part 24.2862855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 0.9379 free energy = -0.499359063246E+03 energy without entropy= -0.499344514039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2112906E-03 (-0.1997538E-03) number of electron 320.0000009 magnetization augmentation part 24.2997628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 0.9878 0.4222 free energy = -0.499359274537E+03 energy without entropy= -0.499349502575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4042180E-03 (-0.8185094E-04) number of electron 320.0000009 magnetization augmentation part 24.2826738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 1.8447 0.9198 0.2330 free energy = -0.499358870319E+03 energy without entropy= -0.499343408518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5390861E-04 (-0.9838920E-04) number of electron 320.0000009 magnetization augmentation part 24.2914376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 2.0661 0.9162 0.4274 0.2235 free energy = -0.499358816410E+03 energy without entropy= -0.499346082292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7711226E-04 (-0.2005246E-03) number of electron 320.0000009 magnetization augmentation part 24.2897092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 2.2341 1.0283 1.0283 0.2249 0.2706 free energy = -0.499358739298E+03 energy without entropy= -0.499345428156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2791185E-04 (-0.2669789E-04) number of electron 320.0000009 magnetization augmentation part 24.2892722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 2.4032 1.1559 1.1559 0.8091 0.2254 0.2658 free energy = -0.499358711386E+03 energy without entropy= -0.499345215749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7288472E-06 (-0.9886293E-06) number of electron 320.0000009 magnetization augmentation part 24.2892722 magnetization free energy = -0.499358712115E+03 energy without entropy= -0.499345231491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5341 2 -41.5341 3 -44.5434 4 -44.5434 5 -99.8432 6 -96.0006 7 -99.8432 8 -96.0002 9 -79.6313 10 -75.6992 11 -79.6313 12 -75.6993 13 -79.8429 14 -75.2837 15 -79.8429 16 -75.2837 17 -79.1822 18 -76.1385 19 -79.1822 20 -76.1383 21 -79.5186 22 -75.9465 23 -79.5186 24 -75.9464 25 -78.3551 26 -77.0367 27 -78.3551 28 -77.0367 29 -78.6037 30 -76.5345 31 -78.6037 32 -76.5345 33 -77.4933 34 -77.3507 35 -77.4933 36 -77.3506 37 -80.5643 38 -80.5763 39 -80.5643 40 -80.5763 41 -80.4705 42 -80.8328 43 -80.4704 44 -80.8328 45 -81.7267 46 -79.8071 47 -81.7267 48 -79.8071 49 -42.2797 50 -39.5089 51 -42.2797 52 -39.5089 53 -42.0896 54 -40.2026 55 -42.0896 56 -40.2026 57 -42.3388 58 -39.7683 59 -42.3388 60 -39.7683 61 -42.3221 62 -39.7237 63 -42.3221 64 -39.7237 65 -41.2094 66 -39.6302 67 -41.2094 68 -39.6302 69 -40.1819 70 -41.1061 71 -40.1819 72 -41.1062 73 -43.3608 74 -44.1034 75 -43.3608 76 -44.1034 77 -43.8371 78 -43.7770 79 -43.8371 80 -43.7770 81 -43.5184 82 -44.9382 83 -43.5184 84 -44.9382 85 -43.4101 86 -43.8472 87 -43.4101 88 -43.8472 89 -45.5991 90 -43.2026 91 -45.5991 92 -43.2026 93 -45.4638 94 -43.0737 95 -45.4638 96 -43.0737 E-fermi : -1.8205 XC(G=0): -4.3205 alpha+bet : -3.1374 Fermi energy: -1.8205342189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2832 2.00000 2 -28.2661 2.00000 3 -26.4008 2.00000 4 -26.3938 2.00000 5 -25.6264 2.00000 6 -25.5874 2.00000 7 -25.3607 2.00000 8 -25.3402 2.00000 9 -25.2208 2.00000 10 -25.0530 2.00000 11 -24.9225 2.00000 12 -24.9170 2.00000 13 -24.4721 2.00000 14 -24.4660 2.00000 15 -24.4227 2.00000 16 -24.4024 2.00000 17 -24.1374 2.00000 18 -24.1289 2.00000 19 -24.1033 2.00000 20 -24.0895 2.00000 21 -23.9329 2.00000 22 -23.8155 2.00000 23 -23.3571 2.00000 24 -23.3433 2.00000 25 -23.1044 2.00000 26 -23.0900 2.00000 27 -22.1762 2.00000 28 -22.1720 2.00000 29 -21.8226 2.00000 30 -21.8218 2.00000 31 -21.5717 2.00000 32 -21.4862 2.00000 33 -21.2116 2.00000 34 -21.1151 2.00000 35 -20.3303 2.00000 36 -20.2835 2.00000 37 -20.2807 2.00000 38 -20.2482 2.00000 39 -20.0903 2.00000 40 -20.0129 2.00000 41 -14.6248 2.00000 42 -14.2990 2.00000 43 -14.2822 2.00000 44 -14.1890 2.00000 45 -13.6423 2.00000 46 -13.4822 2.00000 47 -13.2864 2.00000 48 -13.2198 2.00000 49 -13.1545 2.00000 50 -12.8123 2.00000 51 -12.7813 2.00000 52 -12.6579 2.00000 53 -12.5636 2.00000 54 -12.5031 2.00000 55 -11.8681 2.00000 56 -11.7055 2.00000 57 -11.5419 2.00000 58 -11.4482 2.00000 59 -11.3796 2.00000 60 -11.3325 2.00000 61 -11.2875 2.00000 62 -11.1412 2.00000 63 -11.0627 2.00000 64 -10.9767 2.00000 65 -10.8194 2.00000 66 -10.7559 2.00000 67 -10.6120 2.00000 68 -10.5779 2.00000 69 -10.4354 2.00000 70 -10.3294 2.00000 71 -10.1969 2.00000 72 -10.0634 2.00000 73 -10.0114 2.00000 74 -9.9668 2.00000 75 -9.9457 2.00000 76 -9.9114 2.00000 77 -9.8617 2.00000 78 -9.7544 2.00000 79 -9.6444 2.00000 80 -9.5809 2.00000 81 -9.5679 2.00000 82 -9.4934 2.00000 83 -9.4355 2.00000 84 -9.3886 2.00000 85 -9.1492 2.00000 86 -8.6715 2.00000 87 -8.6544 2.00000 88 -8.4917 2.00000 89 -8.4800 2.00000 90 -8.3733 2.00000 91 -8.3165 2.00000 92 -8.2767 2.00000 93 -8.2281 2.00000 94 -8.1821 2.00000 95 -8.1344 2.00000 96 -8.1181 2.00000 97 -7.9885 2.00000 98 -7.9823 2.00000 99 -7.8895 2.00000 100 -7.8033 2.00000 101 -7.7845 2.00000 102 -7.7532 2.00000 103 -7.7146 2.00000 104 -7.7102 2.00000 105 -7.6430 2.00000 106 -7.6341 2.00000 107 -7.6309 2.00000 108 -7.5644 2.00000 109 -7.5410 2.00000 110 -7.4976 2.00000 111 -7.4881 2.00000 112 -7.4540 2.00000 113 -7.4359 2.00000 114 -7.2251 2.00000 115 -7.0917 2.00000 116 -6.9355 2.00000 117 -6.7707 2.00000 118 -6.7442 2.00000 119 -6.7017 2.00000 120 -6.6683 2.00000 121 -6.6286 2.00000 122 -6.5981 2.00000 123 -6.4962 2.00000 124 -6.4210 2.00000 125 -6.2554 2.00000 126 -6.0832 2.00000 127 -6.0124 2.00000 128 -5.9685 2.00000 129 -5.9024 2.00000 130 -5.9009 2.00000 131 -5.8575 2.00000 132 -5.7809 2.00000 133 -5.4121 2.00000 134 -5.3340 2.00000 135 -5.2461 2.00000 136 -5.2073 2.00000 137 -4.9965 2.00000 138 -4.9382 2.00000 139 -4.8629 2.00000 140 -4.7184 2.00000 141 -4.5360 2.00000 142 -4.4405 2.00000 143 -4.3913 2.00000 144 -4.2952 2.00000 145 -4.2196 2.00000 146 -4.1549 2.00000 147 -3.9197 2.00000 148 -3.8909 2.00000 149 -3.7682 2.00000 150 -3.7658 2.00000 151 -3.6706 2.00000 152 -3.6593 2.00000 153 -3.4549 2.00000 154 -3.3825 2.00000 155 -2.4673 2.00000 156 -2.3905 2.00000 157 -2.1931 2.00000 158 -2.1037 2.00000 159 -1.9015 1.97795 160 -1.8690 1.82956 161 -1.8070 0.70194 162 -0.5876 0.00000 163 -0.0771 0.00000 164 -0.0432 0.00000 165 0.6387 0.00000 166 1.0098 0.00000 167 1.4537 0.00000 168 1.5573 0.00000 169 1.7408 0.00000 170 1.8516 0.00000 171 2.0417 0.00000 172 2.1745 0.00000 173 2.4268 0.00000 174 2.4752 0.00000 175 2.6633 0.00000 176 2.6914 0.00000 177 2.8060 0.00000 178 2.8960 0.00000 179 2.9784 0.00000 180 3.0727 0.00000 181 3.0820 0.00000 182 3.1917 0.00000 183 3.1934 0.00000 184 3.3297 0.00000 185 3.3696 0.00000 186 3.4924 0.00000 187 3.5179 0.00000 188 3.6234 0.00000 189 3.6327 0.00000 190 3.7893 0.00000 191 3.8084 0.00000 192 4.0077 0.00000 193 4.0355 0.00000 194 4.1565 0.00000 195 4.1951 0.00000 196 4.2426 0.00000 197 4.3172 0.00000 198 4.3688 0.00000 199 4.4991 0.00000 200 4.5587 0.00000 201 4.6087 0.00000 202 4.7177 0.00000 203 4.9160 0.00000 204 4.9209 0.00000 205 4.9880 0.00000 206 5.0412 0.00000 207 5.1165 0.00000 208 5.2347 0.00000 209 5.3267 0.00000 210 5.3399 0.00000 211 5.3860 0.00000 212 5.4149 0.00000 213 5.4694 0.00000 214 5.6048 0.00000 215 5.6138 0.00000 216 5.6379 0.00000 217 5.7141 0.00000 218 5.7247 0.00000 219 5.7783 0.00000 220 5.8610 0.00000 221 5.8730 0.00000 222 5.9446 0.00000 223 5.9665 0.00000 224 6.0218 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2767 2.00000 2 -28.2682 2.00000 3 -26.3989 2.00000 4 -26.3954 2.00000 5 -25.6168 2.00000 6 -25.5973 2.00000 7 -25.3587 2.00000 8 -25.3485 2.00000 9 -25.1802 2.00000 10 -25.0924 2.00000 11 -24.9358 2.00000 12 -24.9318 2.00000 13 -24.5222 2.00000 14 -24.5147 2.00000 15 -24.4169 2.00000 16 -24.4068 2.00000 17 -24.1781 2.00000 18 -24.1722 2.00000 19 -24.0125 2.00000 20 -23.9873 2.00000 21 -23.8891 2.00000 22 -23.8167 2.00000 23 -23.3572 2.00000 24 -23.3502 2.00000 25 -23.0992 2.00000 26 -23.0918 2.00000 27 -22.1729 2.00000 28 -22.1704 2.00000 29 -21.8479 2.00000 30 -21.8465 2.00000 31 -21.5297 2.00000 32 -21.4858 2.00000 33 -21.1828 2.00000 34 -21.1374 2.00000 35 -20.3193 2.00000 36 -20.2874 2.00000 37 -20.2809 2.00000 38 -20.2708 2.00000 39 -20.0656 2.00000 40 -20.0267 2.00000 41 -14.6035 2.00000 42 -14.4189 2.00000 43 -14.2929 2.00000 44 -14.2859 2.00000 45 -13.6338 2.00000 46 -13.5403 2.00000 47 -13.2871 2.00000 48 -13.2376 2.00000 49 -12.9790 2.00000 50 -12.9771 2.00000 51 -12.8791 2.00000 52 -12.7539 2.00000 53 -12.5060 2.00000 54 -12.3542 2.00000 55 -11.8228 2.00000 56 -11.7813 2.00000 57 -11.4809 2.00000 58 -11.4490 2.00000 59 -11.2484 2.00000 60 -11.2170 2.00000 61 -11.1541 2.00000 62 -11.1070 2.00000 63 -11.0097 2.00000 64 -10.9353 2.00000 65 -10.8122 2.00000 66 -10.7155 2.00000 67 -10.6555 2.00000 68 -10.5910 2.00000 69 -10.4667 2.00000 70 -10.4071 2.00000 71 -10.1397 2.00000 72 -10.0332 2.00000 73 -9.9950 2.00000 74 -9.9596 2.00000 75 -9.9388 2.00000 76 -9.8975 2.00000 77 -9.7943 2.00000 78 -9.7745 2.00000 79 -9.7148 2.00000 80 -9.6665 2.00000 81 -9.5358 2.00000 82 -9.4539 2.00000 83 -9.4450 2.00000 84 -9.3554 2.00000 85 -9.1100 2.00000 86 -8.8210 2.00000 87 -8.6287 2.00000 88 -8.5110 2.00000 89 -8.4763 2.00000 90 -8.3958 2.00000 91 -8.3376 2.00000 92 -8.3076 2.00000 93 -8.1903 2.00000 94 -8.1763 2.00000 95 -8.0848 2.00000 96 -8.0664 2.00000 97 -7.9556 2.00000 98 -7.9552 2.00000 99 -7.9395 2.00000 100 -7.9094 2.00000 101 -7.8414 2.00000 102 -7.8187 2.00000 103 -7.7665 2.00000 104 -7.7282 2.00000 105 -7.6962 2.00000 106 -7.6002 2.00000 107 -7.5998 2.00000 108 -7.5545 2.00000 109 -7.5306 2.00000 110 -7.5200 2.00000 111 -7.4578 2.00000 112 -7.4567 2.00000 113 -7.3939 2.00000 114 -7.3405 2.00000 115 -7.0041 2.00000 116 -6.9704 2.00000 117 -6.7711 2.00000 118 -6.7512 2.00000 119 -6.6788 2.00000 120 -6.6484 2.00000 121 -6.6425 2.00000 122 -6.6176 2.00000 123 -6.3775 2.00000 124 -6.3765 2.00000 125 -6.2226 2.00000 126 -6.1259 2.00000 127 -6.0945 2.00000 128 -6.0599 2.00000 129 -5.9007 2.00000 130 -5.8963 2.00000 131 -5.8826 2.00000 132 -5.8768 2.00000 133 -5.4434 2.00000 134 -5.3868 2.00000 135 -5.2273 2.00000 136 -5.1942 2.00000 137 -4.9819 2.00000 138 -4.9574 2.00000 139 -4.8519 2.00000 140 -4.7831 2.00000 141 -4.5038 2.00000 142 -4.4683 2.00000 143 -4.3335 2.00000 144 -4.2911 2.00000 145 -4.2304 2.00000 146 -4.2150 2.00000 147 -3.9127 2.00000 148 -3.9121 2.00000 149 -3.7564 2.00000 150 -3.7438 2.00000 151 -3.6793 2.00000 152 -3.6791 2.00000 153 -3.4273 2.00000 154 -3.3898 2.00000 155 -2.4392 2.00000 156 -2.4018 2.00000 157 -2.1670 2.00000 158 -2.1232 2.00000 159 -1.8996 1.97467 160 -1.8835 1.92499 161 -1.4651 0.00000 162 -0.7131 0.00000 163 -0.0332 0.00000 164 0.2280 0.00000 165 0.4255 0.00000 166 0.9048 0.00000 167 1.1235 0.00000 168 1.5058 0.00000 169 1.5907 0.00000 170 1.8423 0.00000 171 2.1415 0.00000 172 2.3284 0.00000 173 2.4130 0.00000 174 2.5280 0.00000 175 2.6615 0.00000 176 2.7259 0.00000 177 2.8295 0.00000 178 2.8980 0.00000 179 3.1053 0.00000 180 3.1585 0.00000 181 3.2418 0.00000 182 3.2975 0.00000 183 3.3394 0.00000 184 3.3569 0.00000 185 3.3854 0.00000 186 3.4098 0.00000 187 3.5449 0.00000 188 3.6580 0.00000 189 3.7918 0.00000 190 3.8342 0.00000 191 3.8441 0.00000 192 3.9250 0.00000 193 4.0458 0.00000 194 4.1111 0.00000 195 4.1434 0.00000 196 4.3493 0.00000 197 4.4763 0.00000 198 4.4893 0.00000 199 4.5395 0.00000 200 4.5978 0.00000 201 4.6586 0.00000 202 4.7426 0.00000 203 4.7901 0.00000 204 4.8392 0.00000 205 4.8561 0.00000 206 5.0117 0.00000 207 5.0308 0.00000 208 5.1711 0.00000 209 5.1740 0.00000 210 5.2814 0.00000 211 5.3828 0.00000 212 5.4060 0.00000 213 5.4661 0.00000 214 5.4959 0.00000 215 5.5749 0.00000 216 5.5892 0.00000 217 5.6747 0.00000 218 5.7914 0.00000 219 5.8117 0.00000 220 5.8215 0.00000 221 5.9124 0.00000 222 5.9200 0.00000 223 5.9871 0.00000 224 6.1007 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2747 2.00000 2 -28.2747 2.00000 3 -26.3973 2.00000 4 -26.3973 2.00000 5 -25.6041 2.00000 6 -25.6041 2.00000 7 -25.3778 2.00000 8 -25.3778 2.00000 9 -25.0920 2.00000 10 -25.0920 2.00000 11 -24.9428 2.00000 12 -24.9428 2.00000 13 -24.4696 2.00000 14 -24.4696 2.00000 15 -24.4127 2.00000 16 -24.4126 2.00000 17 -24.1356 2.00000 18 -24.1356 2.00000 19 -24.0975 2.00000 20 -24.0975 2.00000 21 -23.8665 2.00000 22 -23.8665 2.00000 23 -23.3504 2.00000 24 -23.3504 2.00000 25 -23.0979 2.00000 26 -23.0979 2.00000 27 -22.1743 2.00000 28 -22.1743 2.00000 29 -21.8228 2.00000 30 -21.8228 2.00000 31 -21.5276 2.00000 32 -21.5276 2.00000 33 -21.1673 2.00000 34 -21.1673 2.00000 35 -20.3011 2.00000 36 -20.3010 2.00000 37 -20.2656 2.00000 38 -20.2655 2.00000 39 -20.0529 2.00000 40 -20.0528 2.00000 41 -14.4648 2.00000 42 -14.4648 2.00000 43 -14.2899 2.00000 44 -14.2899 2.00000 45 -13.3861 2.00000 46 -13.3861 2.00000 47 -13.3233 2.00000 48 -13.3233 2.00000 49 -13.0257 2.00000 50 -13.0257 2.00000 51 -12.7328 2.00000 52 -12.7328 2.00000 53 -12.5919 2.00000 54 -12.5919 2.00000 55 -11.6752 2.00000 56 -11.6752 2.00000 57 -11.5214 2.00000 58 -11.5214 2.00000 59 -11.3339 2.00000 60 -11.3339 2.00000 61 -11.2243 2.00000 62 -11.2243 2.00000 63 -11.0187 2.00000 64 -11.0187 2.00000 65 -10.7655 2.00000 66 -10.7655 2.00000 67 -10.6109 2.00000 68 -10.6109 2.00000 69 -10.5364 2.00000 70 -10.5364 2.00000 71 -10.0860 2.00000 72 -10.0860 2.00000 73 -9.9901 2.00000 74 -9.9901 2.00000 75 -9.8844 2.00000 76 -9.8844 2.00000 77 -9.6777 2.00000 78 -9.6777 2.00000 79 -9.6388 2.00000 80 -9.6388 2.00000 81 -9.5715 2.00000 82 -9.5715 2.00000 83 -9.4619 2.00000 84 -9.4619 2.00000 85 -8.9613 2.00000 86 -8.9613 2.00000 87 -8.5280 2.00000 88 -8.5280 2.00000 89 -8.4070 2.00000 90 -8.4070 2.00000 91 -8.2941 2.00000 92 -8.2941 2.00000 93 -8.2449 2.00000 94 -8.2449 2.00000 95 -8.0839 2.00000 96 -8.0838 2.00000 97 -7.9715 2.00000 98 -7.9715 2.00000 99 -7.8567 2.00000 100 -7.8567 2.00000 101 -7.7993 2.00000 102 -7.7993 2.00000 103 -7.6488 2.00000 104 -7.6488 2.00000 105 -7.6214 2.00000 106 -7.6214 2.00000 107 -7.5520 2.00000 108 -7.5520 2.00000 109 -7.5425 2.00000 110 -7.5425 2.00000 111 -7.5181 2.00000 112 -7.5181 2.00000 113 -7.3465 2.00000 114 -7.3465 2.00000 115 -7.0648 2.00000 116 -7.0648 2.00000 117 -6.8215 2.00000 118 -6.8215 2.00000 119 -6.6524 2.00000 120 -6.6524 2.00000 121 -6.6076 2.00000 122 -6.6075 2.00000 123 -6.4228 2.00000 124 -6.4228 2.00000 125 -6.1140 2.00000 126 -6.1140 2.00000 127 -6.0265 2.00000 128 -6.0265 2.00000 129 -5.9098 2.00000 130 -5.9098 2.00000 131 -5.8195 2.00000 132 -5.8195 2.00000 133 -5.3553 2.00000 134 -5.3553 2.00000 135 -5.2347 2.00000 136 -5.2347 2.00000 137 -4.9678 2.00000 138 -4.9678 2.00000 139 -4.7766 2.00000 140 -4.7766 2.00000 141 -4.4800 2.00000 142 -4.4799 2.00000 143 -4.3376 2.00000 144 -4.3376 2.00000 145 -4.2234 2.00000 146 -4.2234 2.00000 147 -3.9077 2.00000 148 -3.9077 2.00000 149 -3.7382 2.00000 150 -3.7382 2.00000 151 -3.6976 2.00000 152 -3.6975 2.00000 153 -3.4132 2.00000 154 -3.4132 2.00000 155 -2.4230 2.00000 156 -2.4230 2.00000 157 -2.1483 2.00000 158 -2.1483 2.00000 159 -1.8887 1.94622 160 -1.8887 1.94608 161 -1.4075 0.00000 162 -1.4075 0.00000 163 0.2988 0.00000 164 0.2988 0.00000 165 1.0811 0.00000 166 1.0811 0.00000 167 1.1332 0.00000 168 1.1332 0.00000 169 1.6493 0.00000 170 1.6493 0.00000 171 1.9711 0.00000 172 1.9711 0.00000 173 2.4375 0.00000 174 2.4375 0.00000 175 2.7609 0.00000 176 2.7609 0.00000 177 2.9330 0.00000 178 2.9330 0.00000 179 3.1289 0.00000 180 3.1289 0.00000 181 3.1900 0.00000 182 3.1900 0.00000 183 3.2927 0.00000 184 3.2927 0.00000 185 3.3991 0.00000 186 3.3991 0.00000 187 3.6166 0.00000 188 3.6166 0.00000 189 3.7168 0.00000 190 3.7169 0.00000 191 3.9620 0.00000 192 3.9620 0.00000 193 4.2273 0.00000 194 4.2273 0.00000 195 4.2880 0.00000 196 4.2880 0.00000 197 4.4065 0.00000 198 4.4065 0.00000 199 4.4489 0.00000 200 4.4489 0.00000 201 4.7139 0.00000 202 4.7139 0.00000 203 4.7822 0.00000 204 4.7822 0.00000 205 4.9396 0.00000 206 4.9396 0.00000 207 5.0203 0.00000 208 5.0203 0.00000 209 5.1018 0.00000 210 5.1018 0.00000 211 5.3059 0.00000 212 5.3059 0.00000 213 5.4387 0.00000 214 5.4388 0.00000 215 5.6381 0.00000 216 5.6381 0.00000 217 5.6860 0.00000 218 5.6860 0.00000 219 5.7249 0.00000 220 5.7249 0.00000 221 5.8623 0.00000 222 5.8623 0.00000 223 5.9239 0.00000 224 5.9239 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2735 2.00000 2 -28.2714 2.00000 3 -26.3975 2.00000 4 -26.3967 2.00000 5 -25.6130 2.00000 6 -25.5914 2.00000 7 -25.3859 2.00000 8 -25.3779 2.00000 9 -25.0950 2.00000 10 -25.0798 2.00000 11 -24.9854 2.00000 12 -24.9260 2.00000 13 -24.5269 2.00000 14 -24.5233 2.00000 15 -24.4123 2.00000 16 -24.4114 2.00000 17 -24.1796 2.00000 18 -24.1713 2.00000 19 -24.0201 2.00000 20 -23.9698 2.00000 21 -23.8874 2.00000 22 -23.8216 2.00000 23 -23.3538 2.00000 24 -23.3533 2.00000 25 -23.1024 2.00000 26 -23.0891 2.00000 27 -22.1720 2.00000 28 -22.1715 2.00000 29 -21.8543 2.00000 30 -21.8438 2.00000 31 -21.5222 2.00000 32 -21.4826 2.00000 33 -21.1934 2.00000 34 -21.1336 2.00000 35 -20.3205 2.00000 36 -20.2948 2.00000 37 -20.2724 2.00000 38 -20.2714 2.00000 39 -20.0661 2.00000 40 -20.0255 2.00000 41 -14.5568 2.00000 42 -14.5020 2.00000 43 -14.2948 2.00000 44 -14.2847 2.00000 45 -13.5452 2.00000 46 -13.4164 2.00000 47 -13.3161 2.00000 48 -13.2769 2.00000 49 -13.0685 2.00000 50 -13.0344 2.00000 51 -12.8561 2.00000 52 -12.7809 2.00000 53 -12.5454 2.00000 54 -12.3746 2.00000 55 -11.6965 2.00000 56 -11.6277 2.00000 57 -11.5216 2.00000 58 -11.5148 2.00000 59 -11.3169 2.00000 60 -11.2148 2.00000 61 -11.1529 2.00000 62 -11.1034 2.00000 63 -10.9789 2.00000 64 -10.9516 2.00000 65 -10.8056 2.00000 66 -10.7322 2.00000 67 -10.6939 2.00000 68 -10.5972 2.00000 69 -10.4812 2.00000 70 -10.4410 2.00000 71 -10.0559 2.00000 72 -10.0357 2.00000 73 -9.9747 2.00000 74 -9.9477 2.00000 75 -9.9218 2.00000 76 -9.9137 2.00000 77 -9.8056 2.00000 78 -9.7235 2.00000 79 -9.7039 2.00000 80 -9.5971 2.00000 81 -9.5929 2.00000 82 -9.5013 2.00000 83 -9.4414 2.00000 84 -9.3788 2.00000 85 -9.0310 2.00000 86 -9.0231 2.00000 87 -8.6189 2.00000 88 -8.5049 2.00000 89 -8.4352 2.00000 90 -8.4196 2.00000 91 -8.3905 2.00000 92 -8.2939 2.00000 93 -8.1752 2.00000 94 -8.1432 2.00000 95 -8.1263 2.00000 96 -8.0359 2.00000 97 -7.9912 2.00000 98 -7.9602 2.00000 99 -7.9196 2.00000 100 -7.9141 2.00000 101 -7.8106 2.00000 102 -7.7748 2.00000 103 -7.7067 2.00000 104 -7.6891 2.00000 105 -7.6467 2.00000 106 -7.6255 2.00000 107 -7.5693 2.00000 108 -7.5493 2.00000 109 -7.5254 2.00000 110 -7.5054 2.00000 111 -7.4726 2.00000 112 -7.4542 2.00000 113 -7.3998 2.00000 114 -7.3387 2.00000 115 -7.1126 2.00000 116 -7.0435 2.00000 117 -6.8617 2.00000 118 -6.7615 2.00000 119 -6.6586 2.00000 120 -6.6396 2.00000 121 -6.6270 2.00000 122 -6.5450 2.00000 123 -6.4454 2.00000 124 -6.2634 2.00000 125 -6.1995 2.00000 126 -6.1463 2.00000 127 -6.1244 2.00000 128 -6.0860 2.00000 129 -5.9150 2.00000 130 -5.9041 2.00000 131 -5.8796 2.00000 132 -5.8596 2.00000 133 -5.4717 2.00000 134 -5.3466 2.00000 135 -5.2068 2.00000 136 -5.1877 2.00000 137 -4.9652 2.00000 138 -4.9560 2.00000 139 -4.8484 2.00000 140 -4.8142 2.00000 141 -4.5149 2.00000 142 -4.4478 2.00000 143 -4.3537 2.00000 144 -4.2978 2.00000 145 -4.2237 2.00000 146 -4.2029 2.00000 147 -3.9193 2.00000 148 -3.9010 2.00000 149 -3.7771 2.00000 150 -3.7262 2.00000 151 -3.7058 2.00000 152 -3.6765 2.00000 153 -3.4140 2.00000 154 -3.3901 2.00000 155 -2.4579 2.00000 156 -2.3932 2.00000 157 -2.1678 2.00000 158 -2.1154 2.00000 159 -1.8903 1.95154 160 -1.8892 1.94793 161 -1.1606 0.00000 162 -1.0996 0.00000 163 -0.1466 0.00000 164 0.0323 0.00000 165 0.7623 0.00000 166 0.9835 0.00000 167 1.3249 0.00000 168 1.5835 0.00000 169 1.7767 0.00000 170 1.8794 0.00000 171 2.0096 0.00000 172 2.0674 0.00000 173 2.5174 0.00000 174 2.5255 0.00000 175 2.5988 0.00000 176 2.7458 0.00000 177 2.8077 0.00000 178 2.8621 0.00000 179 3.0224 0.00000 180 3.0604 0.00000 181 3.2181 0.00000 182 3.2591 0.00000 183 3.3001 0.00000 184 3.3635 0.00000 185 3.4067 0.00000 186 3.4205 0.00000 187 3.5804 0.00000 188 3.6199 0.00000 189 3.6820 0.00000 190 3.7405 0.00000 191 3.8577 0.00000 192 3.8692 0.00000 193 4.0623 0.00000 194 4.1942 0.00000 195 4.2948 0.00000 196 4.3030 0.00000 197 4.4170 0.00000 198 4.4825 0.00000 199 4.5578 0.00000 200 4.5582 0.00000 201 4.6984 0.00000 202 4.7928 0.00000 203 4.8223 0.00000 204 4.9188 0.00000 205 4.9816 0.00000 206 5.0059 0.00000 207 5.0397 0.00000 208 5.1245 0.00000 209 5.2428 0.00000 210 5.2648 0.00000 211 5.3541 0.00000 212 5.3689 0.00000 213 5.4980 0.00000 214 5.4997 0.00000 215 5.5512 0.00000 216 5.6085 0.00000 217 5.6463 0.00000 218 5.6731 0.00000 219 5.7570 0.00000 220 5.8126 0.00000 221 5.8219 0.00000 222 5.8965 0.00000 223 5.9518 0.00000 224 5.9667 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.351 0.000 -0.001 14.569 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 0.005 -0.040 0.022 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.022 -0.001 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.010 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.23620 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78878.24794 79065.84860-85582.81975 -313.70857 556.37752 111.46428 Hartree 83689.06519 83943.44342-77988.37928 -124.92755 262.00051 89.76834 E(xc) -1470.14093 -1470.37714 -1472.96129 -1.02759 1.58134 0.18384 Local ************************159228.91316 390.62034 -745.85874 -203.60021 n-local -844.06758 -837.96171 -853.02441 -2.02965 1.88227 0.69425 augment 206.65275 210.76975 218.59274 3.07349 -4.79563 0.27052 Kinetic 6061.56701 6107.35391 6240.15226 48.04808 -70.52989 1.41221 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68432 -6.72852 -5.84836 0.02917 0.14875 -0.07236 ------------------------------------------------------------------------------------- Total 2.86386 -2.55728 -2.63629 0.07772 0.80614 0.12088 in kB 2.47209 -2.20745 -2.27566 0.06709 0.69586 0.10434 external pressure = -0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.323E+01 -.629E+00 0.148E+03 -.243E+01 0.829E+00 -.149E+03 -.796E+00 -.213E+00 0.134E+01 -.440E-05 0.139E-03 -.235E-03 0.323E+01 -.629E+00 0.148E+03 -.243E+01 0.829E+00 -.149E+03 -.796E+00 -.213E+00 0.134E+01 -.273E-04 0.263E-03 -.229E-03 0.325E+01 -.253E+01 -.279E+03 -.346E+01 0.198E+01 0.278E+03 0.232E+00 0.550E+00 0.132E+01 -.166E-04 -.583E-04 -.170E-03 0.325E+01 -.253E+01 -.279E+03 -.346E+01 0.198E+01 0.278E+03 0.232E+00 0.550E+00 0.132E+01 -.166E-04 -.571E-04 -.169E-03 -.603E+01 -.116E+02 -.290E+03 0.482E+01 0.131E+02 0.284E+03 0.117E+01 -.157E+01 0.550E+01 -.813E-03 0.442E-03 -.136E-03 0.428E+01 0.638E+01 0.994E+03 -.578E+01 -.888E+01 -.100E+04 0.147E+01 0.238E+01 0.621E+01 0.121E-02 0.161E-02 0.241E-02 -.603E+01 -.116E+02 -.290E+03 0.482E+01 0.131E+02 0.284E+03 0.117E+01 -.157E+01 0.550E+01 -.812E-03 0.452E-03 -.122E-03 0.428E+01 0.638E+01 0.994E+03 -.578E+01 -.888E+01 -.100E+04 0.147E+01 0.238E+01 0.621E+01 0.954E-03 0.173E-02 0.178E-02 -.186E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.194E+03 -.354E+02 0.210E+02 0.859E+01 0.279E-02 0.667E-03 0.165E-02 0.210E+03 -.161E+03 0.111E+04 -.242E+03 0.190E+03 -.112E+04 0.321E+02 -.287E+02 0.152E+02 -.389E-03 -.444E-02 0.194E-02 -.186E+03 0.107E+03 -.203E+03 0.222E+03 -.128E+03 0.194E+03 -.354E+02 0.210E+02 0.859E+01 0.280E-02 0.663E-03 0.163E-02 0.210E+03 -.161E+03 0.111E+04 -.242E+03 0.190E+03 -.112E+04 0.321E+02 -.287E+02 0.152E+02 -.213E-02 -.311E-02 0.198E-02 -.334E+02 -.100E+03 -.828E+03 0.369E+02 0.113E+03 0.860E+03 -.355E+01 -.129E+02 -.316E+02 0.104E-02 0.454E-03 0.332E-02 -.294E+01 0.223E+03 0.127E+04 0.333E+01 -.262E+03 -.131E+04 -.367E+00 0.395E+02 0.364E+02 0.559E-03 -.526E-02 0.404E-02 -.334E+02 -.100E+03 -.828E+03 0.369E+02 0.113E+03 0.860E+03 -.355E+01 -.129E+02 -.316E+02 0.104E-02 0.459E-03 0.331E-02 -.294E+01 0.223E+03 0.127E+04 0.333E+01 -.262E+03 -.131E+04 -.367E+00 0.395E+02 0.364E+02 0.302E-03 -.233E-02 0.456E-02 0.666E+01 -.186E+03 0.808E+02 -.831E+01 0.222E+03 -.116E+03 0.166E+01 -.365E+02 0.349E+02 -.313E-03 0.725E-03 0.374E-02 0.559E+02 0.110E+03 0.498E+03 -.612E+02 -.124E+03 -.468E+03 0.527E+01 0.139E+02 -.297E+02 -.148E-02 0.122E-03 0.514E-02 0.666E+01 -.186E+03 0.808E+02 -.831E+01 0.222E+03 -.116E+03 0.166E+01 -.365E+02 0.349E+02 -.300E-03 0.752E-03 0.375E-02 0.559E+02 0.110E+03 0.498E+03 -.612E+02 -.124E+03 -.468E+03 0.527E+01 0.139E+02 -.297E+02 -.116E-02 0.148E-02 0.233E-02 0.175E+03 0.147E+03 -.262E+03 -.208E+03 -.174E+03 0.257E+03 0.330E+02 0.274E+02 0.492E+01 0.140E-02 -.134E-03 0.185E-02 -.244E+03 -.956E+02 0.104E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.694E+01 -.417E-02 -.205E-02 0.198E-02 0.175E+03 0.147E+03 -.262E+03 -.208E+03 -.174E+03 0.257E+03 0.330E+02 0.274E+02 0.492E+01 0.140E-02 -.126E-03 0.187E-02 -.244E+03 -.956E+02 0.104E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.694E+01 -.539E-02 -.279E-02 0.137E-02 -.200E+02 -.221E+02 0.226E+03 0.118E+02 0.234E+02 -.265E+03 0.823E+01 -.128E+01 0.387E+02 -.298E-02 -.184E-02 0.140E-02 0.241E+02 0.367E+02 0.584E+03 -.171E+02 -.475E+02 -.557E+03 -.710E+01 0.107E+02 -.265E+02 0.374E-02 -.917E-03 -.226E-02 -.200E+02 -.221E+02 0.226E+03 0.118E+02 0.234E+02 -.265E+03 0.823E+01 -.128E+01 0.387E+02 -.293E-02 -.174E-02 0.132E-02 0.241E+02 0.367E+02 0.584E+03 -.171E+02 -.475E+02 -.557E+03 -.710E+01 0.107E+02 -.265E+02 0.375E-02 -.389E-03 -.226E-02 -.341E+02 0.294E+02 0.641E+02 0.716E+02 -.407E+02 -.461E+02 -.375E+02 0.113E+02 -.181E+02 -.300E-02 0.576E-02 -.336E-02 0.513E+02 -.570E+02 0.777E+03 -.768E+02 0.677E+02 -.769E+03 0.255E+02 -.107E+02 -.785E+01 0.588E-03 -.367E-03 0.389E-02 -.341E+02 0.294E+02 0.641E+02 0.716E+02 -.407E+02 -.461E+02 -.375E+02 0.113E+02 -.181E+02 -.283E-02 0.554E-02 -.328E-02 0.513E+02 -.570E+02 0.777E+03 -.768E+02 0.677E+02 -.769E+03 0.255E+02 -.107E+02 -.785E+01 0.228E-03 -.122E-02 0.399E-02 0.483E+02 -.248E+02 0.186E+03 -.689E+02 0.398E+02 -.158E+03 0.205E+02 -.151E+02 -.284E+02 -.132E-02 -.181E-02 -.532E-03 -.528E+02 -.780E+01 0.506E+03 0.377E+02 -.735E+01 -.481E+03 0.152E+02 0.151E+02 -.246E+02 0.536E-03 0.574E-03 -.141E-02 0.483E+02 -.248E+02 0.186E+03 -.689E+02 0.398E+02 -.158E+03 0.205E+02 -.151E+02 -.284E+02 -.138E-02 -.173E-02 -.112E-03 -.528E+02 -.780E+01 0.506E+03 0.377E+02 -.735E+01 -.481E+03 0.152E+02 0.151E+02 -.246E+02 0.331E-03 0.442E-03 -.153E-02 0.757E+01 -.301E+01 -.749E+03 -.243E+02 0.449E+01 0.776E+03 0.167E+02 -.144E+01 -.271E+02 -.589E-03 0.114E-02 -.137E-03 0.828E+01 0.440E+01 -.108E+04 -.247E+02 0.156E+02 0.111E+04 0.165E+02 -.200E+02 -.276E+02 0.865E-03 0.173E-02 -.309E-02 0.757E+01 -.301E+01 -.749E+03 -.243E+02 0.449E+01 0.776E+03 0.167E+02 -.144E+01 -.271E+02 -.587E-03 0.115E-02 -.139E-03 0.828E+01 0.440E+01 -.108E+04 -.247E+02 0.156E+02 0.111E+04 0.165E+02 -.200E+02 -.276E+02 0.864E-03 0.173E-02 -.309E-02 0.594E+01 0.230E+01 -.811E+03 0.835E+01 -.108E-02 0.839E+03 -.143E+02 -.229E+01 -.279E+02 0.134E-02 0.695E-04 -.989E-03 -.290E+02 0.183E+02 -.105E+04 0.660E+02 -.111E+02 0.106E+04 -.370E+02 -.714E+01 -.808E+01 0.263E-02 0.161E-02 -.212E-02 0.594E+01 0.230E+01 -.811E+03 0.835E+01 -.108E-02 0.839E+03 -.143E+02 -.229E+01 -.279E+02 0.135E-02 0.692E-04 -.986E-03 -.290E+02 0.183E+02 -.105E+04 0.660E+02 -.111E+02 0.106E+04 -.370E+02 -.714E+01 -.808E+01 0.263E-02 0.161E-02 -.212E-02 -.129E+02 -.424E+02 -.109E+04 0.269E+02 0.507E+02 0.105E+04 -.140E+02 -.831E+01 0.379E+02 0.947E-03 -.450E-03 -.239E-02 0.801E+01 -.394E+01 -.429E+03 -.745E+01 0.138E+02 0.456E+03 -.569E+00 -.988E+01 -.266E+02 0.246E-02 0.203E-02 0.581E-03 -.129E+02 -.424E+02 -.109E+04 0.269E+02 0.507E+02 0.105E+04 -.140E+02 -.831E+01 0.379E+02 0.946E-03 -.452E-03 -.239E-02 0.801E+01 -.394E+01 -.429E+03 -.745E+01 0.138E+02 0.456E+03 -.569E+00 -.988E+01 -.266E+02 0.244E-02 0.200E-02 0.582E-03 0.150E+02 -.430E+02 -.296E+02 -.175E+02 0.484E+02 0.353E+02 0.254E+01 -.539E+01 -.571E+01 -.469E-04 -.196E-03 -.149E-03 0.303E+01 0.163E+02 0.173E+03 -.120E+01 -.194E+02 -.178E+03 -.183E+01 0.303E+01 0.483E+01 0.875E-04 -.345E-04 0.303E-03 0.150E+02 -.430E+02 -.296E+02 -.175E+02 0.484E+02 0.353E+02 0.254E+01 -.539E+01 -.571E+01 -.428E-04 -.189E-03 -.158E-03 0.303E+01 0.163E+02 0.173E+03 -.120E+01 -.194E+02 -.178E+03 -.183E+01 0.303E+01 0.483E+01 -.439E-04 0.142E-03 0.419E-03 -.462E+02 0.326E+02 -.265E+01 0.519E+02 -.374E+02 0.601E+01 -.566E+01 0.489E+01 -.334E+01 -.173E-03 0.138E-04 -.376E-04 0.377E+02 -.220E+02 0.129E+03 -.426E+02 0.269E+02 -.131E+03 0.491E+01 -.495E+01 0.188E+01 0.179E-03 -.883E-04 0.673E-04 -.462E+02 0.326E+02 -.265E+01 0.519E+02 -.374E+02 0.601E+01 -.566E+01 0.489E+01 -.334E+01 -.167E-03 0.265E-04 -.429E-04 0.377E+02 -.220E+02 0.129E+03 -.426E+02 0.269E+02 -.131E+03 0.491E+01 -.495E+01 0.188E+01 0.126E-03 0.655E-04 -.171E-04 0.526E+02 0.476E+02 0.565E+02 -.583E+02 -.527E+02 -.598E+02 0.569E+01 0.505E+01 0.328E+01 -.420E-04 0.368E-03 -.188E-03 -.370E+02 -.218E+02 0.115E+03 0.433E+02 0.253E+02 -.115E+03 -.630E+01 -.356E+01 -.666E+00 -.968E-04 0.401E-04 0.180E-03 0.526E+02 0.476E+02 0.565E+02 -.583E+02 -.527E+02 -.598E+02 0.569E+01 0.505E+01 0.328E+01 -.253E-04 0.347E-03 -.181E-03 -.370E+02 -.218E+02 0.115E+03 0.433E+02 0.253E+02 -.115E+03 -.630E+01 -.356E+01 -.666E+00 -.207E-03 -.106E-03 0.276E-03 0.340E+02 -.626E+02 0.137E+02 -.374E+02 0.701E+02 -.136E+02 0.334E+01 -.753E+01 -.752E-01 0.140E-03 -.251E-03 -.261E-03 -.117E+02 0.264E+02 0.192E+03 0.126E+02 -.323E+02 -.197E+03 -.854E+00 0.586E+01 0.454E+01 -.179E-05 0.639E-04 0.357E-03 0.340E+02 -.626E+02 0.137E+02 -.374E+02 0.701E+02 -.136E+02 0.334E+01 -.753E+01 -.752E-01 0.150E-03 -.264E-03 -.242E-03 -.117E+02 0.264E+02 0.192E+03 0.126E+02 -.323E+02 -.197E+03 -.854E+00 0.586E+01 0.454E+01 -.868E-04 -.164E-03 0.334E-03 -.675E+02 -.812E+01 0.649E+02 0.751E+02 0.806E+01 -.670E+02 -.760E+01 0.357E-01 0.219E+01 0.339E-03 -.161E-03 -.238E-03 -.243E+01 -.294E+01 0.159E+03 -.482E+00 0.348E+01 -.164E+03 0.292E+01 -.520E+00 0.462E+01 0.236E-03 -.816E-04 0.344E-03 -.675E+02 -.812E+01 0.649E+02 0.751E+02 0.806E+01 -.670E+02 -.760E+01 0.357E-01 0.219E+01 0.361E-03 -.136E-03 -.176E-03 -.243E+01 -.294E+01 0.159E+03 -.482E+00 0.348E+01 -.164E+03 0.292E+01 -.520E+00 0.462E+01 0.128E-03 -.843E-04 0.233E-03 0.306E+02 0.337E+02 0.827E+02 -.331E+02 -.382E+02 -.867E+02 0.243E+01 0.445E+01 0.401E+01 -.882E-04 -.184E-03 -.236E-03 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.426E+02 -.109E+03 -.681E+01 -.419E+01 0.120E+01 -.206E-03 -.155E-03 -.198E-04 0.306E+02 0.337E+02 0.827E+02 -.331E+02 -.382E+02 -.867E+02 0.243E+01 0.445E+01 0.401E+01 -.959E-04 -.179E-03 -.973E-04 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.426E+02 -.109E+03 -.681E+01 -.419E+01 0.120E+01 -.235E-03 -.201E-03 -.460E-04 0.492E+01 -.171E+02 -.459E+02 -.620E+01 0.211E+02 0.406E+02 0.130E+01 -.397E+01 0.525E+01 0.127E-04 -.481E-04 0.198E-03 0.157E+02 0.675E+02 -.156E+03 -.166E+02 -.750E+02 0.154E+03 0.828E+00 0.754E+01 0.181E+01 -.602E-04 0.100E-03 -.227E-03 0.492E+01 -.171E+02 -.459E+02 -.620E+01 0.211E+02 0.406E+02 0.130E+01 -.397E+01 0.525E+01 0.135E-04 -.475E-04 0.196E-03 0.157E+02 0.675E+02 -.156E+03 -.166E+02 -.750E+02 0.154E+03 0.828E+00 0.754E+01 0.181E+01 -.599E-04 0.100E-03 -.226E-03 -.486E+02 0.148E+02 -.969E+02 0.547E+02 -.187E+02 0.952E+02 -.603E+01 0.388E+01 0.168E+01 -.567E-04 0.699E-04 0.246E-04 -.490E+02 -.144E+02 -.139E+03 0.548E+02 0.164E+02 0.135E+03 -.578E+01 -.201E+01 0.380E+01 -.152E-03 0.150E-04 -.898E-04 -.486E+02 0.148E+02 -.969E+02 0.547E+02 -.187E+02 0.952E+02 -.603E+01 0.388E+01 0.168E+01 -.560E-04 0.704E-04 0.239E-04 -.490E+02 -.144E+02 -.139E+03 0.548E+02 0.164E+02 0.135E+03 -.578E+01 -.201E+01 0.380E+01 -.151E-03 0.153E-04 -.900E-04 0.422E+02 0.191E+02 -.112E+03 -.478E+02 -.231E+02 0.110E+03 0.556E+01 0.396E+01 0.152E+01 -.444E-04 -.104E-03 0.248E-04 0.713E+02 -.292E+02 -.211E+03 -.786E+02 0.323E+02 0.214E+03 0.721E+01 -.310E+01 -.289E+01 -.245E-04 0.170E-03 -.176E-03 0.422E+02 0.191E+02 -.112E+03 -.478E+02 -.231E+02 0.110E+03 0.556E+01 0.396E+01 0.152E+01 -.435E-04 -.105E-03 0.255E-04 0.713E+02 -.292E+02 -.211E+03 -.786E+02 0.323E+02 0.214E+03 0.721E+01 -.310E+01 -.289E+01 -.244E-04 0.170E-03 -.176E-03 -.345E+01 -.181E+02 -.516E+02 0.456E+01 0.222E+02 0.461E+02 -.111E+01 -.408E+01 0.548E+01 0.783E-04 0.632E-04 0.359E-04 0.726E+01 0.489E+02 -.131E+03 -.907E+01 -.549E+02 0.127E+03 0.179E+01 0.595E+01 0.388E+01 0.724E-04 -.408E-04 -.313E-03 -.345E+01 -.181E+02 -.516E+02 0.456E+01 0.222E+02 0.461E+02 -.111E+01 -.408E+01 0.548E+01 0.792E-04 0.625E-04 0.376E-04 0.726E+01 0.489E+02 -.131E+03 -.907E+01 -.549E+02 0.127E+03 0.179E+01 0.595E+01 0.388E+01 0.727E-04 -.405E-04 -.313E-03 0.623E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.227E+03 0.617E+01 -.425E+01 -.384E+01 -.115E-03 -.932E-04 -.191E-03 0.385E+02 0.537E+01 -.558E+01 -.451E+02 -.635E+01 0.110E+01 0.657E+01 0.964E+00 0.444E+01 -.606E-04 -.694E-05 0.861E-04 0.623E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.227E+03 0.617E+01 -.425E+01 -.384E+01 -.116E-03 -.932E-04 -.191E-03 0.385E+02 0.537E+01 -.558E+01 -.451E+02 -.635E+01 0.110E+01 0.657E+01 0.964E+00 0.444E+01 -.605E-04 -.894E-05 0.837E-04 -.368E+02 0.485E+02 -.239E+03 0.405E+02 -.539E+02 0.244E+03 -.367E+01 0.538E+01 -.529E+01 0.216E-04 -.595E-04 -.246E-03 -.325E+02 0.188E+02 -.114E+02 0.388E+02 -.211E+02 0.751E+01 -.632E+01 0.235E+01 0.381E+01 0.585E-04 0.874E-04 0.153E-03 -.368E+02 0.485E+02 -.239E+03 0.405E+02 -.539E+02 0.244E+03 -.367E+01 0.538E+01 -.529E+01 0.215E-04 -.592E-04 -.246E-03 -.325E+02 0.188E+02 -.114E+02 0.388E+02 -.211E+02 0.751E+01 -.632E+01 0.235E+01 0.381E+01 0.591E-04 0.898E-04 0.156E-03 ----------------------------------------------------------------------------------------------- 0.182E+02 0.454E+02 0.996E+02 -.739E-12 -.178E-13 -.771E-11 -.182E+02 -.454E+02 -.996E+02 0.612E-02 0.304E-02 0.261E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14253 -0.10710 15.12676 0.023368 -0.009073 -0.017767 3.46271 4.84320 15.12676 0.023368 -0.009073 -0.017767 6.90493 9.11533 21.19122 0.018622 -0.014842 0.018393 3.29970 4.16504 21.19122 0.018622 -0.014842 0.018393 3.16139 8.14314 18.87402 -0.031563 -0.033095 0.047786 3.84623 1.63274 12.60358 -0.032289 -0.114047 -0.037035 6.76662 3.19284 18.87402 -0.031563 -0.033095 0.047786 0.24100 6.58303 12.60358 -0.032289 -0.114047 -0.037035 0.80515 2.38693 18.70921 0.000782 0.010014 0.012832 6.38828 7.58633 12.38802 -0.021543 0.025871 -0.019806 4.41038 7.33723 18.70921 0.000782 0.010014 0.012832 2.78305 2.63604 12.38802 -0.021543 0.025871 -0.019806 3.23005 8.79616 20.28327 -0.007711 -0.001919 0.001610 3.85571 0.55254 11.64785 0.014427 0.024543 0.032795 6.83529 3.84586 20.28327 -0.007711 -0.001919 0.001610 0.25048 5.50284 11.64785 0.014427 0.024543 0.032795 3.05095 9.18653 17.88239 -0.001597 0.032668 -0.003503 3.62094 1.02269 14.03719 -0.014913 -0.013358 0.007554 6.65618 4.23623 17.88239 -0.001597 0.032668 -0.003503 0.01571 5.97299 14.03719 -0.014913 -0.013358 0.007554 2.00137 7.21127 18.89495 0.026863 0.017088 0.002561 5.18069 2.33959 12.69509 0.033806 0.024371 -0.011381 5.60661 2.26097 18.89495 0.026863 0.017088 0.002561 1.57545 7.28989 12.69509 0.033806 0.024371 -0.011381 1.26919 0.76144 16.41107 -0.009993 0.005154 0.008028 5.38576 8.89183 14.31671 -0.036837 0.018756 -0.004704 4.87442 5.71173 16.41107 -0.009993 0.005154 0.008028 1.78053 3.94154 14.31671 -0.036837 0.018756 -0.004704 2.04884 5.00561 16.81188 -0.016367 -0.001543 0.008695 4.85740 4.75340 13.73257 0.030996 0.011132 0.010064 5.65408 0.05532 16.81188 -0.016367 -0.001543 0.008695 1.25216 9.70369 13.73257 0.030996 0.011132 0.010064 0.53607 7.80779 15.84030 -0.031347 0.013509 0.015202 6.61948 1.92739 14.72516 0.013964 -0.012304 0.034677 4.14131 2.85750 15.84030 -0.031347 0.013509 0.015202 3.01424 6.87769 14.72516 0.013964 -0.012304 0.034677 1.17040 0.61261 20.57241 -0.017353 0.021283 0.020242 1.30912 7.94168 21.92907 -0.000189 -0.014378 -0.041021 4.77563 5.56290 20.57241 -0.017353 0.021283 0.020242 4.91436 2.99139 21.92907 -0.000189 -0.014378 -0.041021 1.68726 5.41578 20.77898 0.045450 -0.002643 0.049832 2.00876 2.72660 22.07407 -0.002199 0.062818 0.025381 5.29249 0.46548 20.77898 0.045450 -0.002643 0.049832 5.61400 7.67690 22.07407 -0.002199 0.062818 0.025381 3.41606 5.05700 23.14521 0.022375 -0.005856 0.014226 3.23515 3.23827 19.43290 -0.001882 0.015972 0.020125 7.02129 0.10671 23.14521 0.022375 -0.005856 0.014226 6.84038 8.18856 19.43290 -0.001882 0.015972 0.020125 0.97855 1.38477 17.10325 0.030940 -0.013588 0.006819 5.70951 8.37337 13.48060 0.001421 -0.007920 -0.017491 4.58379 6.33506 17.10325 0.030940 -0.013588 0.006819 2.10428 3.42308 13.48060 0.001421 -0.007920 -0.017491 1.93915 0.18620 16.83330 -0.016052 0.000425 0.000593 4.71036 9.58420 14.04328 0.006265 -0.015143 0.003253 5.54438 5.13650 16.83330 -0.016052 0.000425 0.000593 1.10513 4.63390 14.04328 0.006265 -0.015143 0.003253 1.36179 4.42700 16.42338 0.008413 0.011772 0.007376 5.73303 5.23060 13.81983 -0.038137 -0.037568 -0.009184 4.96703 9.37729 16.42338 0.008413 0.011772 0.007376 2.12779 0.28030 13.81983 -0.038137 -0.037568 -0.009184 1.63394 5.89286 16.81003 -0.005015 0.027313 -0.008222 4.98701 3.96314 13.13702 0.008119 0.008774 0.011008 5.23918 0.94256 16.81003 -0.005015 0.027313 -0.008222 1.38178 8.91343 13.13702 0.008119 0.008774 0.011008 1.48411 7.79974 15.56195 0.034454 0.001461 -0.000698 6.06159 2.04206 13.84453 -0.005615 0.004661 -0.015254 5.08935 2.84945 15.56195 0.034454 0.001461 -0.000698 2.45636 6.99235 13.84453 -0.005615 0.004661 -0.015254 0.17272 7.10301 15.18744 -0.000206 -0.001428 -0.015369 0.23423 2.43788 14.56968 0.008529 0.010590 -0.016401 3.77796 2.15272 15.18744 -0.000206 -0.001428 -0.015369 3.83947 7.38817 14.56968 0.008529 0.010590 -0.016401 0.98161 1.21354 19.77313 0.003940 -0.004608 -0.006795 1.21153 6.98613 21.68648 0.003385 0.009980 0.012622 4.58685 6.16384 19.77313 0.003940 -0.004608 -0.006795 4.81676 2.03583 21.68648 0.003385 0.009980 0.012622 1.98587 0.08457 20.33318 0.035937 0.000332 0.007334 2.11151 8.21007 21.38607 -0.013387 0.004778 0.015417 5.59111 5.03486 20.33318 0.035937 0.000332 0.007334 5.71674 3.25978 21.38607 -0.013387 0.004778 0.015417 0.88707 4.84665 20.54533 -0.022966 -0.031711 -0.031917 1.16423 3.07933 22.40122 -0.025945 -0.001855 -0.003950 4.49230 -0.10365 20.54533 -0.022966 -0.031711 -0.031917 4.76947 8.02963 22.40122 -0.025945 -0.001855 -0.003950 1.84347 6.01219 19.97509 0.011736 0.027325 -0.026849 1.74340 1.92026 21.54056 -0.000085 -0.035125 -0.036283 5.44870 1.06189 19.97509 0.011736 0.027325 -0.026849 5.34864 6.87056 21.54056 -0.000085 -0.035125 -0.036283 2.70461 5.53040 23.60918 -0.021057 0.006705 -0.014490 2.42968 3.11359 18.87930 -0.005471 -0.004507 -0.016685 6.30985 0.58010 23.60918 -0.021057 0.006705 -0.014490 6.03492 8.06389 18.87930 -0.005471 -0.004507 -0.016685 0.21550 -0.50991 23.78229 -0.001533 0.012204 -0.017895 0.43440 7.88585 18.94050 -0.002535 -0.032986 -0.021720 3.82073 4.44038 23.78229 -0.001533 0.012204 -0.017895 4.03963 2.93556 18.94050 -0.002535 -0.032986 -0.021720 ----------------------------------------------------------------------------------- total drift: 0.001577 -0.000716 -0.000857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5949106229 eV energy without entropy= -504.5814299988 energy(sigma->0) = -504.58817031 d Force = 0.8888060E-03[-0.195E-04, 0.180E-02] d Energy = 0.8938973E-03-0.509E-05 d Force =-0.1572146E+02[-0.157E+02,-0.157E+02] d Ewald =-0.1572146E+02 0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1879094E-02 (-0.8159110E-01) number of electron 320.0000008 magnetization augmentation part 24.2902549 magnetization free energy = -0.499356832292E+03 energy without entropy= -0.499344137967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1877642E-02 (-0.1893124E-02) number of electron 320.0000008 magnetization augmentation part 24.2800257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6832 0.6832 free energy = -0.499358709935E+03 energy without entropy= -0.499342814303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4555910E-03 (-0.1177050E-03) number of electron 320.0000008 magnetization augmentation part 24.3019151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 1.0065 0.2404 free energy = -0.499359165526E+03 energy without entropy= -0.499350616123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8463820E-03 (-0.4529349E-04) number of electron 320.0000008 magnetization augmentation part 24.2887328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 1.6738 0.9544 0.2376 free energy = -0.499358319144E+03 energy without entropy= -0.499345053873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4166795E-06 (-0.2046594E-04) number of electron 320.0000008 magnetization augmentation part 24.2881375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 2.1293 0.9400 0.9400 0.2382 free energy = -0.499358318727E+03 energy without entropy= -0.499344784711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7242514E-05 (-0.1108651E-04) number of electron 320.0000008 magnetization augmentation part 24.2888588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.2155 0.9588 0.9588 0.2384 0.4155 free energy = -0.499358325969E+03 energy without entropy= -0.499345054909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3873167E-05 (-0.1424877E-04) number of electron 320.0000008 magnetization augmentation part 24.2888668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 2.4080 1.2183 1.2183 0.8522 0.2381 0.2566 free energy = -0.499358322096E+03 energy without entropy= -0.499345064554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1921817E-05 (-0.1665312E-05) number of electron 320.0000008 magnetization augmentation part 24.2888668 magnetization free energy = -0.499358320174E+03 energy without entropy= -0.499345019395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5308 2 -41.5308 3 -44.5392 4 -44.5392 5 -99.8453 6 -95.9991 7 -99.8453 8 -95.9990 9 -79.6299 10 -75.6946 11 -79.6299 12 -75.6946 13 -79.8503 14 -75.2904 15 -79.8503 16 -75.2904 17 -79.1762 18 -76.1376 19 -79.1762 20 -76.1375 21 -79.5272 22 -75.9392 23 -79.5272 24 -75.9392 25 -78.3522 26 -77.0367 27 -78.3522 28 -77.0367 29 -78.5985 30 -76.5347 31 -78.5985 32 -76.5346 33 -77.4911 34 -77.3475 35 -77.4911 36 -77.3474 37 -80.5654 38 -80.5743 39 -80.5654 40 -80.5743 41 -80.4695 42 -80.8374 43 -80.4695 44 -80.8374 45 -81.7275 46 -79.8055 47 -81.7275 48 -79.8055 49 -42.2793 50 -39.5052 51 -42.2793 52 -39.5053 53 -42.0849 54 -40.2144 55 -42.0849 56 -40.2144 57 -42.3389 58 -39.7746 59 -42.3389 60 -39.7746 61 -42.3157 62 -39.7196 63 -42.3157 64 -39.7196 65 -41.2041 66 -39.6231 67 -41.2041 68 -39.6230 69 -40.1764 70 -41.1041 71 -40.1764 72 -41.1041 73 -43.3639 74 -44.1050 75 -43.3639 76 -44.1050 77 -43.8343 78 -43.7745 79 -43.8343 80 -43.7745 81 -43.5145 82 -44.9461 83 -43.5145 84 -44.9461 85 -43.4044 86 -43.8472 87 -43.4044 88 -43.8472 89 -45.5975 90 -43.1972 91 -45.5975 92 -43.1972 93 -45.4699 94 -43.0727 95 -45.4699 96 -43.0727 E-fermi : -1.8205 XC(G=0): -4.3130 alpha+bet : -3.1374 Fermi energy: -1.8205431741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2658 2.00000 3 -26.4029 2.00000 4 -26.3958 2.00000 5 -25.6296 2.00000 6 -25.5914 2.00000 7 -25.3605 2.00000 8 -25.3402 2.00000 9 -25.2202 2.00000 10 -25.0536 2.00000 11 -24.9191 2.00000 12 -24.9161 2.00000 13 -24.4691 2.00000 14 -24.4639 2.00000 15 -24.4204 2.00000 16 -24.4001 2.00000 17 -24.1297 2.00000 18 -24.1239 2.00000 19 -24.1047 2.00000 20 -24.0924 2.00000 21 -23.9385 2.00000 22 -23.8218 2.00000 23 -23.3541 2.00000 24 -23.3404 2.00000 25 -23.1011 2.00000 26 -23.0866 2.00000 27 -22.1721 2.00000 28 -22.1677 2.00000 29 -21.8184 2.00000 30 -21.8174 2.00000 31 -21.5741 2.00000 32 -21.4888 2.00000 33 -21.2127 2.00000 34 -21.1169 2.00000 35 -20.3319 2.00000 36 -20.2887 2.00000 37 -20.2749 2.00000 38 -20.2393 2.00000 39 -20.0928 2.00000 40 -20.0107 2.00000 41 -14.6273 2.00000 42 -14.3003 2.00000 43 -14.2834 2.00000 44 -14.1935 2.00000 45 -13.6418 2.00000 46 -13.4819 2.00000 47 -13.2868 2.00000 48 -13.2203 2.00000 49 -13.1519 2.00000 50 -12.8126 2.00000 51 -12.7806 2.00000 52 -12.6578 2.00000 53 -12.5624 2.00000 54 -12.5010 2.00000 55 -11.8701 2.00000 56 -11.7056 2.00000 57 -11.5416 2.00000 58 -11.4485 2.00000 59 -11.3814 2.00000 60 -11.3335 2.00000 61 -11.2874 2.00000 62 -11.1362 2.00000 63 -11.0572 2.00000 64 -10.9763 2.00000 65 -10.8174 2.00000 66 -10.7607 2.00000 67 -10.6093 2.00000 68 -10.5775 2.00000 69 -10.4395 2.00000 70 -10.3301 2.00000 71 -10.1991 2.00000 72 -10.0646 2.00000 73 -10.0104 2.00000 74 -9.9665 2.00000 75 -9.9422 2.00000 76 -9.9115 2.00000 77 -9.8625 2.00000 78 -9.7530 2.00000 79 -9.6459 2.00000 80 -9.5809 2.00000 81 -9.5684 2.00000 82 -9.4903 2.00000 83 -9.4370 2.00000 84 -9.3858 2.00000 85 -9.1470 2.00000 86 -8.6725 2.00000 87 -8.6556 2.00000 88 -8.4930 2.00000 89 -8.4812 2.00000 90 -8.3735 2.00000 91 -8.3156 2.00000 92 -8.2766 2.00000 93 -8.2272 2.00000 94 -8.1834 2.00000 95 -8.1334 2.00000 96 -8.1165 2.00000 97 -7.9856 2.00000 98 -7.9827 2.00000 99 -7.8890 2.00000 100 -7.8060 2.00000 101 -7.7827 2.00000 102 -7.7526 2.00000 103 -7.7146 2.00000 104 -7.7113 2.00000 105 -7.6444 2.00000 106 -7.6346 2.00000 107 -7.6301 2.00000 108 -7.5668 2.00000 109 -7.5415 2.00000 110 -7.4991 2.00000 111 -7.4894 2.00000 112 -7.4526 2.00000 113 -7.4350 2.00000 114 -7.2234 2.00000 115 -7.0907 2.00000 116 -6.9340 2.00000 117 -6.7693 2.00000 118 -6.7425 2.00000 119 -6.7009 2.00000 120 -6.6676 2.00000 121 -6.6270 2.00000 122 -6.5968 2.00000 123 -6.4959 2.00000 124 -6.4197 2.00000 125 -6.2542 2.00000 126 -6.0860 2.00000 127 -6.0114 2.00000 128 -5.9730 2.00000 129 -5.9014 2.00000 130 -5.8997 2.00000 131 -5.8566 2.00000 132 -5.7812 2.00000 133 -5.4073 2.00000 134 -5.3299 2.00000 135 -5.2428 2.00000 136 -5.2036 2.00000 137 -4.9952 2.00000 138 -4.9366 2.00000 139 -4.8607 2.00000 140 -4.7175 2.00000 141 -4.5342 2.00000 142 -4.4389 2.00000 143 -4.3894 2.00000 144 -4.2915 2.00000 145 -4.2173 2.00000 146 -4.1530 2.00000 147 -3.9192 2.00000 148 -3.8896 2.00000 149 -3.7674 2.00000 150 -3.7635 2.00000 151 -3.6683 2.00000 152 -3.6601 2.00000 153 -3.4557 2.00000 154 -3.3824 2.00000 155 -2.4633 2.00000 156 -2.3867 2.00000 157 -2.1979 2.00000 158 -2.1071 2.00000 159 -1.9018 1.97848 160 -1.8693 1.83191 161 -1.8064 0.68840 162 -0.5872 0.00000 163 -0.0759 0.00000 164 -0.0440 0.00000 165 0.6387 0.00000 166 1.0111 0.00000 167 1.4522 0.00000 168 1.5591 0.00000 169 1.7419 0.00000 170 1.8530 0.00000 171 2.0399 0.00000 172 2.1768 0.00000 173 2.4276 0.00000 174 2.4740 0.00000 175 2.6662 0.00000 176 2.6927 0.00000 177 2.8064 0.00000 178 2.8975 0.00000 179 2.9779 0.00000 180 3.0736 0.00000 181 3.0828 0.00000 182 3.1915 0.00000 183 3.1945 0.00000 184 3.3269 0.00000 185 3.3696 0.00000 186 3.4911 0.00000 187 3.5207 0.00000 188 3.6277 0.00000 189 3.6354 0.00000 190 3.7985 0.00000 191 3.8082 0.00000 192 4.0077 0.00000 193 4.0366 0.00000 194 4.1590 0.00000 195 4.1974 0.00000 196 4.2461 0.00000 197 4.3173 0.00000 198 4.3752 0.00000 199 4.5052 0.00000 200 4.5650 0.00000 201 4.6161 0.00000 202 4.7182 0.00000 203 4.9162 0.00000 204 4.9224 0.00000 205 4.9905 0.00000 206 5.0573 0.00000 207 5.1178 0.00000 208 5.2368 0.00000 209 5.3373 0.00000 210 5.3387 0.00000 211 5.3930 0.00000 212 5.4176 0.00000 213 5.4742 0.00000 214 5.6089 0.00000 215 5.6165 0.00000 216 5.6523 0.00000 217 5.7184 0.00000 218 5.7280 0.00000 219 5.7832 0.00000 220 5.8614 0.00000 221 5.8764 0.00000 222 5.9467 0.00000 223 5.9683 0.00000 224 6.0269 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2764 2.00000 2 -28.2678 2.00000 3 -26.4009 2.00000 4 -26.3974 2.00000 5 -25.6203 2.00000 6 -25.6011 2.00000 7 -25.3585 2.00000 8 -25.3484 2.00000 9 -25.1798 2.00000 10 -25.0926 2.00000 11 -24.9335 2.00000 12 -24.9308 2.00000 13 -24.5211 2.00000 14 -24.5128 2.00000 15 -24.4146 2.00000 16 -24.4044 2.00000 17 -24.1718 2.00000 18 -24.1654 2.00000 19 -24.0142 2.00000 20 -23.9885 2.00000 21 -23.8946 2.00000 22 -23.8222 2.00000 23 -23.3542 2.00000 24 -23.3473 2.00000 25 -23.0959 2.00000 26 -23.0884 2.00000 27 -22.1686 2.00000 28 -22.1661 2.00000 29 -21.8440 2.00000 30 -21.8426 2.00000 31 -21.5319 2.00000 32 -21.4883 2.00000 33 -21.1841 2.00000 34 -21.1391 2.00000 35 -20.3163 2.00000 36 -20.2895 2.00000 37 -20.2794 2.00000 38 -20.2669 2.00000 39 -20.0658 2.00000 40 -20.0249 2.00000 41 -14.6062 2.00000 42 -14.4223 2.00000 43 -14.2941 2.00000 44 -14.2871 2.00000 45 -13.6338 2.00000 46 -13.5403 2.00000 47 -13.2880 2.00000 48 -13.2383 2.00000 49 -12.9768 2.00000 50 -12.9754 2.00000 51 -12.8794 2.00000 52 -12.7547 2.00000 53 -12.5051 2.00000 54 -12.3517 2.00000 55 -11.8246 2.00000 56 -11.7818 2.00000 57 -11.4809 2.00000 58 -11.4492 2.00000 59 -11.2473 2.00000 60 -11.2161 2.00000 61 -11.1539 2.00000 62 -11.1034 2.00000 63 -11.0061 2.00000 64 -10.9344 2.00000 65 -10.8101 2.00000 66 -10.7133 2.00000 67 -10.6600 2.00000 68 -10.5917 2.00000 69 -10.4712 2.00000 70 -10.4074 2.00000 71 -10.1414 2.00000 72 -10.0340 2.00000 73 -9.9948 2.00000 74 -9.9575 2.00000 75 -9.9350 2.00000 76 -9.8982 2.00000 77 -9.7957 2.00000 78 -9.7754 2.00000 79 -9.7140 2.00000 80 -9.6667 2.00000 81 -9.5357 2.00000 82 -9.4512 2.00000 83 -9.4451 2.00000 84 -9.3532 2.00000 85 -9.1080 2.00000 86 -8.8203 2.00000 87 -8.6314 2.00000 88 -8.5131 2.00000 89 -8.4773 2.00000 90 -8.3961 2.00000 91 -8.3367 2.00000 92 -8.3084 2.00000 93 -8.1899 2.00000 94 -8.1755 2.00000 95 -8.0839 2.00000 96 -8.0654 2.00000 97 -7.9566 2.00000 98 -7.9533 2.00000 99 -7.9397 2.00000 100 -7.9100 2.00000 101 -7.8422 2.00000 102 -7.8189 2.00000 103 -7.7655 2.00000 104 -7.7283 2.00000 105 -7.6963 2.00000 106 -7.6011 2.00000 107 -7.6009 2.00000 108 -7.5538 2.00000 109 -7.5318 2.00000 110 -7.5201 2.00000 111 -7.4582 2.00000 112 -7.4579 2.00000 113 -7.3927 2.00000 114 -7.3395 2.00000 115 -7.0028 2.00000 116 -6.9692 2.00000 117 -6.7697 2.00000 118 -6.7497 2.00000 119 -6.6781 2.00000 120 -6.6468 2.00000 121 -6.6416 2.00000 122 -6.6165 2.00000 123 -6.3758 2.00000 124 -6.3752 2.00000 125 -6.2228 2.00000 126 -6.1297 2.00000 127 -6.0987 2.00000 128 -6.0600 2.00000 129 -5.9000 2.00000 130 -5.8961 2.00000 131 -5.8809 2.00000 132 -5.8756 2.00000 133 -5.4390 2.00000 134 -5.3830 2.00000 135 -5.2238 2.00000 136 -5.1903 2.00000 137 -4.9801 2.00000 138 -4.9553 2.00000 139 -4.8495 2.00000 140 -4.7813 2.00000 141 -4.5020 2.00000 142 -4.4665 2.00000 143 -4.3316 2.00000 144 -4.2880 2.00000 145 -4.2279 2.00000 146 -4.2131 2.00000 147 -3.9120 2.00000 148 -3.9112 2.00000 149 -3.7559 2.00000 150 -3.7420 2.00000 151 -3.6791 2.00000 152 -3.6773 2.00000 153 -3.4279 2.00000 154 -3.3900 2.00000 155 -2.4351 2.00000 156 -2.3978 2.00000 157 -2.1715 2.00000 158 -2.1270 2.00000 159 -1.9000 1.97531 160 -1.8838 1.92651 161 -1.4646 0.00000 162 -0.7131 0.00000 163 -0.0314 0.00000 164 0.2276 0.00000 165 0.4257 0.00000 166 0.9064 0.00000 167 1.1240 0.00000 168 1.5062 0.00000 169 1.5925 0.00000 170 1.8407 0.00000 171 2.1415 0.00000 172 2.3300 0.00000 173 2.4133 0.00000 174 2.5286 0.00000 175 2.6595 0.00000 176 2.7255 0.00000 177 2.8295 0.00000 178 2.8994 0.00000 179 3.1061 0.00000 180 3.1589 0.00000 181 3.2430 0.00000 182 3.3001 0.00000 183 3.3377 0.00000 184 3.3544 0.00000 185 3.3824 0.00000 186 3.4099 0.00000 187 3.5458 0.00000 188 3.6585 0.00000 189 3.7929 0.00000 190 3.8370 0.00000 191 3.8484 0.00000 192 3.9334 0.00000 193 4.0477 0.00000 194 4.1132 0.00000 195 4.1474 0.00000 196 4.3576 0.00000 197 4.4789 0.00000 198 4.4933 0.00000 199 4.5443 0.00000 200 4.6010 0.00000 201 4.6691 0.00000 202 4.7436 0.00000 203 4.7941 0.00000 204 4.8406 0.00000 205 4.8678 0.00000 206 5.0160 0.00000 207 5.0370 0.00000 208 5.1751 0.00000 209 5.1810 0.00000 210 5.2857 0.00000 211 5.3883 0.00000 212 5.4157 0.00000 213 5.4711 0.00000 214 5.4999 0.00000 215 5.5779 0.00000 216 5.6053 0.00000 217 5.6781 0.00000 218 5.7934 0.00000 219 5.8142 0.00000 220 5.8254 0.00000 221 5.9192 0.00000 222 5.9263 0.00000 223 5.9977 0.00000 224 6.1024 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2744 2.00000 2 -28.2744 2.00000 3 -26.3993 2.00000 4 -26.3993 2.00000 5 -25.6079 2.00000 6 -25.6079 2.00000 7 -25.3774 2.00000 8 -25.3774 2.00000 9 -25.0920 2.00000 10 -25.0920 2.00000 11 -24.9410 2.00000 12 -24.9410 2.00000 13 -24.4669 2.00000 14 -24.4669 2.00000 15 -24.4103 2.00000 16 -24.4103 2.00000 17 -24.1288 2.00000 18 -24.1288 2.00000 19 -24.1001 2.00000 20 -24.1001 2.00000 21 -23.8725 2.00000 22 -23.8725 2.00000 23 -23.3475 2.00000 24 -23.3475 2.00000 25 -23.0945 2.00000 26 -23.0945 2.00000 27 -22.1701 2.00000 28 -22.1701 2.00000 29 -21.8186 2.00000 30 -21.8186 2.00000 31 -21.5301 2.00000 32 -21.5301 2.00000 33 -21.1687 2.00000 34 -21.1687 2.00000 35 -20.3060 2.00000 36 -20.3060 2.00000 37 -20.2571 2.00000 38 -20.2571 2.00000 39 -20.0526 2.00000 40 -20.0525 2.00000 41 -14.4678 2.00000 42 -14.4678 2.00000 43 -14.2911 2.00000 44 -14.2911 2.00000 45 -13.3857 2.00000 46 -13.3857 2.00000 47 -13.3240 2.00000 48 -13.3240 2.00000 49 -13.0253 2.00000 50 -13.0253 2.00000 51 -12.7314 2.00000 52 -12.7314 2.00000 53 -12.5910 2.00000 54 -12.5910 2.00000 55 -11.6764 2.00000 56 -11.6764 2.00000 57 -11.5212 2.00000 58 -11.5212 2.00000 59 -11.3340 2.00000 60 -11.3340 2.00000 61 -11.2240 2.00000 62 -11.2240 2.00000 63 -11.0147 2.00000 64 -11.0147 2.00000 65 -10.7634 2.00000 66 -10.7633 2.00000 67 -10.6145 2.00000 68 -10.6145 2.00000 69 -10.5376 2.00000 70 -10.5376 2.00000 71 -10.0872 2.00000 72 -10.0872 2.00000 73 -9.9869 2.00000 74 -9.9869 2.00000 75 -9.8845 2.00000 76 -9.8845 2.00000 77 -9.6785 2.00000 78 -9.6785 2.00000 79 -9.6387 2.00000 80 -9.6387 2.00000 81 -9.5722 2.00000 82 -9.5722 2.00000 83 -9.4603 2.00000 84 -9.4603 2.00000 85 -8.9594 2.00000 86 -8.9594 2.00000 87 -8.5293 2.00000 88 -8.5293 2.00000 89 -8.4078 2.00000 90 -8.4078 2.00000 91 -8.2933 2.00000 92 -8.2933 2.00000 93 -8.2463 2.00000 94 -8.2463 2.00000 95 -8.0826 2.00000 96 -8.0826 2.00000 97 -7.9702 2.00000 98 -7.9702 2.00000 99 -7.8556 2.00000 100 -7.8556 2.00000 101 -7.7999 2.00000 102 -7.7999 2.00000 103 -7.6502 2.00000 104 -7.6502 2.00000 105 -7.6218 2.00000 106 -7.6218 2.00000 107 -7.5516 2.00000 108 -7.5515 2.00000 109 -7.5437 2.00000 110 -7.5437 2.00000 111 -7.5192 2.00000 112 -7.5192 2.00000 113 -7.3453 2.00000 114 -7.3453 2.00000 115 -7.0630 2.00000 116 -7.0630 2.00000 117 -6.8202 2.00000 118 -6.8202 2.00000 119 -6.6509 2.00000 120 -6.6509 2.00000 121 -6.6068 2.00000 122 -6.6068 2.00000 123 -6.4216 2.00000 124 -6.4216 2.00000 125 -6.1133 2.00000 126 -6.1133 2.00000 127 -6.0299 2.00000 128 -6.0299 2.00000 129 -5.9089 2.00000 130 -5.9089 2.00000 131 -5.8192 2.00000 132 -5.8192 2.00000 133 -5.3508 2.00000 134 -5.3508 2.00000 135 -5.2311 2.00000 136 -5.2311 2.00000 137 -4.9662 2.00000 138 -4.9662 2.00000 139 -4.7753 2.00000 140 -4.7753 2.00000 141 -4.4780 2.00000 142 -4.4780 2.00000 143 -4.3348 2.00000 144 -4.3348 2.00000 145 -4.2217 2.00000 146 -4.2216 2.00000 147 -3.9068 2.00000 148 -3.9068 2.00000 149 -3.7375 2.00000 150 -3.7375 2.00000 151 -3.6957 2.00000 152 -3.6957 2.00000 153 -3.4136 2.00000 154 -3.4136 2.00000 155 -2.4190 2.00000 156 -2.4190 2.00000 157 -2.1525 2.00000 158 -2.1525 2.00000 159 -1.8890 1.94710 160 -1.8890 1.94706 161 -1.4069 0.00000 162 -1.4069 0.00000 163 0.2983 0.00000 164 0.2983 0.00000 165 1.0817 0.00000 166 1.0817 0.00000 167 1.1333 0.00000 168 1.1333 0.00000 169 1.6514 0.00000 170 1.6514 0.00000 171 1.9712 0.00000 172 1.9712 0.00000 173 2.4400 0.00000 174 2.4400 0.00000 175 2.7611 0.00000 176 2.7611 0.00000 177 2.9327 0.00000 178 2.9327 0.00000 179 3.1294 0.00000 180 3.1294 0.00000 181 3.1900 0.00000 182 3.1900 0.00000 183 3.2922 0.00000 184 3.2922 0.00000 185 3.3981 0.00000 186 3.3981 0.00000 187 3.6189 0.00000 188 3.6190 0.00000 189 3.7250 0.00000 190 3.7251 0.00000 191 3.9630 0.00000 192 3.9631 0.00000 193 4.2325 0.00000 194 4.2326 0.00000 195 4.2927 0.00000 196 4.2928 0.00000 197 4.4077 0.00000 198 4.4077 0.00000 199 4.4521 0.00000 200 4.4521 0.00000 201 4.7174 0.00000 202 4.7176 0.00000 203 4.7866 0.00000 204 4.7867 0.00000 205 4.9414 0.00000 206 4.9414 0.00000 207 5.0229 0.00000 208 5.0230 0.00000 209 5.1062 0.00000 210 5.1063 0.00000 211 5.3082 0.00000 212 5.3083 0.00000 213 5.4411 0.00000 214 5.4412 0.00000 215 5.6398 0.00000 216 5.6398 0.00000 217 5.6872 0.00000 218 5.6872 0.00000 219 5.7298 0.00000 220 5.7298 0.00000 221 5.8659 0.00000 222 5.8659 0.00000 223 5.9278 0.00000 224 5.9279 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2711 2.00000 3 -26.3996 2.00000 4 -26.3987 2.00000 5 -25.6165 2.00000 6 -25.5955 2.00000 7 -25.3857 2.00000 8 -25.3770 2.00000 9 -25.0954 2.00000 10 -25.0797 2.00000 11 -24.9849 2.00000 12 -24.9229 2.00000 13 -24.5262 2.00000 14 -24.5214 2.00000 15 -24.4099 2.00000 16 -24.4091 2.00000 17 -24.1727 2.00000 18 -24.1649 2.00000 19 -24.0198 2.00000 20 -23.9742 2.00000 21 -23.8905 2.00000 22 -23.8282 2.00000 23 -23.3509 2.00000 24 -23.3504 2.00000 25 -23.0991 2.00000 26 -23.0856 2.00000 27 -22.1677 2.00000 28 -22.1672 2.00000 29 -21.8506 2.00000 30 -21.8398 2.00000 31 -21.5242 2.00000 32 -21.4853 2.00000 33 -21.1946 2.00000 34 -21.1354 2.00000 35 -20.3171 2.00000 36 -20.2953 2.00000 37 -20.2725 2.00000 38 -20.2680 2.00000 39 -20.0660 2.00000 40 -20.0238 2.00000 41 -14.5595 2.00000 42 -14.5050 2.00000 43 -14.2960 2.00000 44 -14.2860 2.00000 45 -13.5463 2.00000 46 -13.4159 2.00000 47 -13.3163 2.00000 48 -13.2771 2.00000 49 -13.0682 2.00000 50 -13.0325 2.00000 51 -12.8566 2.00000 52 -12.7813 2.00000 53 -12.5441 2.00000 54 -12.3725 2.00000 55 -11.6974 2.00000 56 -11.6262 2.00000 57 -11.5227 2.00000 58 -11.5153 2.00000 59 -11.3165 2.00000 60 -11.2141 2.00000 61 -11.1516 2.00000 62 -11.1000 2.00000 63 -10.9782 2.00000 64 -10.9486 2.00000 65 -10.8034 2.00000 66 -10.7303 2.00000 67 -10.6964 2.00000 68 -10.5997 2.00000 69 -10.4852 2.00000 70 -10.4421 2.00000 71 -10.0576 2.00000 72 -10.0360 2.00000 73 -9.9737 2.00000 74 -9.9445 2.00000 75 -9.9199 2.00000 76 -9.9151 2.00000 77 -9.8061 2.00000 78 -9.7250 2.00000 79 -9.7022 2.00000 80 -9.5961 2.00000 81 -9.5928 2.00000 82 -9.5017 2.00000 83 -9.4389 2.00000 84 -9.3792 2.00000 85 -9.0289 2.00000 86 -9.0212 2.00000 87 -8.6215 2.00000 88 -8.5054 2.00000 89 -8.4369 2.00000 90 -8.4215 2.00000 91 -8.3905 2.00000 92 -8.2934 2.00000 93 -8.1758 2.00000 94 -8.1430 2.00000 95 -8.1249 2.00000 96 -8.0338 2.00000 97 -7.9901 2.00000 98 -7.9577 2.00000 99 -7.9197 2.00000 100 -7.9161 2.00000 101 -7.8118 2.00000 102 -7.7753 2.00000 103 -7.7095 2.00000 104 -7.6893 2.00000 105 -7.6475 2.00000 106 -7.6256 2.00000 107 -7.5695 2.00000 108 -7.5481 2.00000 109 -7.5256 2.00000 110 -7.5063 2.00000 111 -7.4731 2.00000 112 -7.4546 2.00000 113 -7.3989 2.00000 114 -7.3370 2.00000 115 -7.1110 2.00000 116 -7.0416 2.00000 117 -6.8600 2.00000 118 -6.7599 2.00000 119 -6.6574 2.00000 120 -6.6391 2.00000 121 -6.6257 2.00000 122 -6.5440 2.00000 123 -6.4437 2.00000 124 -6.2624 2.00000 125 -6.2000 2.00000 126 -6.1489 2.00000 127 -6.1253 2.00000 128 -6.0900 2.00000 129 -5.9145 2.00000 130 -5.9029 2.00000 131 -5.8779 2.00000 132 -5.8592 2.00000 133 -5.4677 2.00000 134 -5.3428 2.00000 135 -5.2037 2.00000 136 -5.1830 2.00000 137 -4.9632 2.00000 138 -4.9540 2.00000 139 -4.8469 2.00000 140 -4.8120 2.00000 141 -4.5135 2.00000 142 -4.4453 2.00000 143 -4.3517 2.00000 144 -4.2951 2.00000 145 -4.2216 2.00000 146 -4.2008 2.00000 147 -3.9187 2.00000 148 -3.9002 2.00000 149 -3.7773 2.00000 150 -3.7251 2.00000 151 -3.7044 2.00000 152 -3.6742 2.00000 153 -3.4146 2.00000 154 -3.3904 2.00000 155 -2.4540 2.00000 156 -2.3895 2.00000 157 -2.1724 2.00000 158 -2.1187 2.00000 159 -1.8910 1.95362 160 -1.8893 1.94810 161 -1.1601 0.00000 162 -1.0991 0.00000 163 -0.1462 0.00000 164 0.0333 0.00000 165 0.7616 0.00000 166 0.9837 0.00000 167 1.3257 0.00000 168 1.5834 0.00000 169 1.7778 0.00000 170 1.8809 0.00000 171 2.0101 0.00000 172 2.0684 0.00000 173 2.5179 0.00000 174 2.5259 0.00000 175 2.6002 0.00000 176 2.7470 0.00000 177 2.8082 0.00000 178 2.8619 0.00000 179 3.0230 0.00000 180 3.0607 0.00000 181 3.2189 0.00000 182 3.2577 0.00000 183 3.2998 0.00000 184 3.3606 0.00000 185 3.4061 0.00000 186 3.4143 0.00000 187 3.5818 0.00000 188 3.6196 0.00000 189 3.6878 0.00000 190 3.7433 0.00000 191 3.8605 0.00000 192 3.8732 0.00000 193 4.0688 0.00000 194 4.1978 0.00000 195 4.3050 0.00000 196 4.3072 0.00000 197 4.4229 0.00000 198 4.4874 0.00000 199 4.5593 0.00000 200 4.5617 0.00000 201 4.7121 0.00000 202 4.7966 0.00000 203 4.8275 0.00000 204 4.9289 0.00000 205 4.9827 0.00000 206 5.0095 0.00000 207 5.0420 0.00000 208 5.1282 0.00000 209 5.2500 0.00000 210 5.2746 0.00000 211 5.3595 0.00000 212 5.3730 0.00000 213 5.5019 0.00000 214 5.5031 0.00000 215 5.5574 0.00000 216 5.6139 0.00000 217 5.6521 0.00000 218 5.6829 0.00000 219 5.7598 0.00000 220 5.8151 0.00000 221 5.8271 0.00000 222 5.8991 0.00000 223 5.9549 0.00000 224 5.9698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.351 0.000 -0.001 14.570 0.000 -0.002 0.006 0.023 0.000 10.352 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 0.005 -0.040 0.022 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.022 -0.001 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.010 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.23791 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78885.65864 79073.91866-85591.59763 -313.15881 556.51802 111.69517 Hartree 83696.74434 83951.10821-77996.50033 -125.09001 261.60274 89.97452 E(xc) -1470.14083 -1470.37483 -1472.96662 -1.02360 1.58099 0.18523 Local ************************159245.59323 390.33043 -745.59463 -204.00494 n-local -844.05773 -837.90003 -852.98378 -2.00185 1.94206 0.66845 augment 206.64356 210.75533 218.60220 3.07659 -4.78709 0.26919 Kinetic 6061.52462 6107.20034 6240.32257 48.04353 -70.55654 1.40524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68498 -6.72677 -5.84892 0.02904 0.14663 -0.07310 ------------------------------------------------------------------------------------- Total 2.83060 -2.48379 -2.64065 0.20533 0.85218 0.11977 in kB 2.44338 -2.14401 -2.27941 0.17724 0.73560 0.10338 external pressure = -0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 -.639E+00 0.148E+03 -.243E+01 0.841E+00 -.149E+03 -.797E+00 -.212E+00 0.134E+01 0.213E-06 0.213E-04 0.674E-03 0.322E+01 -.639E+00 0.148E+03 -.243E+01 0.841E+00 -.149E+03 -.797E+00 -.212E+00 0.134E+01 -.147E-04 0.136E-03 0.680E-03 0.322E+01 -.254E+01 -.279E+03 -.343E+01 0.199E+01 0.278E+03 0.238E+00 0.556E+00 0.132E+01 -.199E-04 -.344E-04 0.112E-02 0.322E+01 -.254E+01 -.279E+03 -.343E+01 0.199E+01 0.278E+03 0.238E+00 0.556E+00 0.132E+01 -.201E-04 -.311E-04 0.112E-02 -.633E+01 -.116E+02 -.290E+03 0.510E+01 0.131E+02 0.284E+03 0.123E+01 -.154E+01 0.547E+01 -.463E-03 -.252E-03 0.562E-02 0.454E+01 0.630E+01 0.994E+03 -.601E+01 -.879E+01 -.100E+04 0.145E+01 0.245E+01 0.625E+01 -.380E-03 -.740E-03 0.879E-03 -.633E+01 -.116E+02 -.290E+03 0.510E+01 0.131E+02 0.284E+03 0.123E+01 -.154E+01 0.547E+01 -.457E-03 -.214E-03 0.563E-02 0.454E+01 0.630E+01 0.994E+03 -.601E+01 -.879E+01 -.100E+04 0.145E+01 0.245E+01 0.625E+01 -.366E-03 -.751E-03 0.154E-02 -.186E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.194E+03 -.353E+02 0.210E+02 0.863E+01 0.146E-02 0.451E-03 0.617E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.320E+02 -.287E+02 0.153E+02 -.152E-02 -.992E-03 -.607E-03 -.186E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.194E+03 -.353E+02 0.210E+02 0.863E+01 0.147E-02 0.427E-03 0.614E-02 0.209E+03 -.161E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.320E+02 -.287E+02 0.153E+02 -.167E-02 -.690E-03 -.846E-03 -.335E+02 -.100E+03 -.828E+03 0.370E+02 0.113E+03 0.860E+03 -.357E+01 -.129E+02 -.316E+02 0.462E-03 0.241E-04 0.631E-02 -.316E+01 0.223E+03 0.127E+04 0.361E+01 -.262E+03 -.131E+04 -.443E+00 0.396E+02 0.364E+02 0.172E-03 -.196E-02 -.448E-03 -.335E+02 -.100E+03 -.828E+03 0.370E+02 0.113E+03 0.860E+03 -.357E+01 -.129E+02 -.316E+02 0.463E-03 0.416E-04 0.631E-02 -.316E+01 0.223E+03 0.127E+04 0.361E+01 -.262E+03 -.131E+04 -.443E+00 0.396E+02 0.364E+02 0.211E-03 -.131E-02 0.545E-03 0.665E+01 -.186E+03 0.804E+02 -.831E+01 0.222E+03 -.115E+03 0.166E+01 -.365E+02 0.348E+02 -.178E-03 0.783E-03 0.674E-02 0.558E+02 0.110E+03 0.498E+03 -.611E+02 -.123E+03 -.468E+03 0.524E+01 0.139E+02 -.298E+02 -.107E-02 -.404E-03 0.348E-02 0.665E+01 -.186E+03 0.804E+02 -.831E+01 0.222E+03 -.115E+03 0.166E+01 -.365E+02 0.348E+02 -.163E-03 0.872E-03 0.671E-02 0.558E+02 0.110E+03 0.498E+03 -.611E+02 -.123E+03 -.468E+03 0.524E+01 0.139E+02 -.298E+02 -.106E-02 -.303E-03 0.368E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.499E+01 0.105E-02 0.303E-03 0.595E-02 -.244E+03 -.957E+02 0.104E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.697E+01 -.142E-02 -.465E-03 -.234E-03 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.499E+01 0.107E-02 0.320E-03 0.600E-02 -.244E+03 -.957E+02 0.104E+04 0.279E+03 0.114E+03 -.104E+04 -.353E+02 -.186E+02 0.697E+01 -.168E-02 -.677E-03 -.242E-04 -.199E+02 -.221E+02 0.226E+03 0.116E+02 0.233E+02 -.264E+03 0.828E+01 -.127E+01 0.387E+02 -.147E-02 -.730E-03 0.492E-02 0.240E+02 0.367E+02 0.584E+03 -.168E+02 -.474E+02 -.557E+03 -.720E+01 0.107E+02 -.265E+02 0.829E-03 0.131E-03 0.331E-03 -.199E+02 -.221E+02 0.226E+03 0.116E+02 0.233E+02 -.264E+03 0.828E+01 -.127E+01 0.387E+02 -.139E-02 -.618E-03 0.481E-02 0.240E+02 0.367E+02 0.584E+03 -.168E+02 -.474E+02 -.557E+03 -.720E+01 0.107E+02 -.265E+02 0.574E-03 0.652E-03 0.425E-03 -.341E+02 0.293E+02 0.643E+02 0.716E+02 -.406E+02 -.461E+02 -.375E+02 0.112E+02 -.182E+02 -.197E-02 0.296E-02 0.269E-02 0.514E+02 -.567E+02 0.777E+03 -.769E+02 0.674E+02 -.769E+03 0.255E+02 -.106E+02 -.788E+01 0.149E-02 0.744E-03 0.288E-02 -.341E+02 0.293E+02 0.643E+02 0.716E+02 -.406E+02 -.461E+02 -.375E+02 0.112E+02 -.182E+02 -.191E-02 0.281E-02 0.276E-02 0.514E+02 -.567E+02 0.777E+03 -.769E+02 0.674E+02 -.769E+03 0.255E+02 -.106E+02 -.788E+01 0.125E-02 0.219E-03 0.279E-02 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.398E+02 -.158E+03 0.205E+02 -.150E+02 -.285E+02 -.155E-02 -.106E-02 0.341E-02 -.529E+02 -.794E+01 0.506E+03 0.377E+02 -.718E+01 -.481E+03 0.152E+02 0.151E+02 -.247E+02 0.591E-03 -.493E-04 0.209E-02 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.398E+02 -.158E+03 0.205E+02 -.150E+02 -.285E+02 -.147E-02 -.764E-03 0.367E-02 -.529E+02 -.794E+01 0.506E+03 0.377E+02 -.718E+01 -.481E+03 0.152E+02 0.151E+02 -.247E+02 0.401E-03 -.599E-04 0.188E-02 0.739E+01 -.305E+01 -.749E+03 -.241E+02 0.452E+01 0.776E+03 0.167E+02 -.145E+01 -.271E+02 -.104E-02 0.798E-03 0.427E-02 0.836E+01 0.449E+01 -.108E+04 -.248E+02 0.155E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.480E-03 0.393E-03 0.113E-02 0.739E+01 -.305E+01 -.749E+03 -.241E+02 0.452E+01 0.776E+03 0.167E+02 -.145E+01 -.271E+02 -.103E-02 0.805E-03 0.426E-02 0.836E+01 0.449E+01 -.108E+04 -.248E+02 0.155E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.482E-03 0.397E-03 0.113E-02 0.607E+01 0.218E+01 -.811E+03 0.820E+01 0.165E+00 0.839E+03 -.143E+02 -.233E+01 -.279E+02 0.157E-02 0.654E-04 0.467E-02 -.290E+02 0.186E+02 -.105E+04 0.660E+02 -.115E+02 0.106E+04 -.370E+02 -.710E+01 -.819E+01 0.131E-02 0.246E-02 0.219E-02 0.607E+01 0.218E+01 -.811E+03 0.820E+01 0.165E+00 0.839E+03 -.143E+02 -.233E+01 -.279E+02 0.158E-02 0.574E-04 0.468E-02 -.290E+02 0.186E+02 -.105E+04 0.660E+02 -.115E+02 0.106E+04 -.370E+02 -.710E+01 -.819E+01 0.131E-02 0.245E-02 0.219E-02 -.131E+02 -.426E+02 -.109E+04 0.272E+02 0.510E+02 0.105E+04 -.142E+02 -.840E+01 0.378E+02 0.438E-03 -.727E-03 0.534E-03 0.800E+01 -.407E+01 -.429E+03 -.742E+01 0.141E+02 0.456E+03 -.580E+00 -.100E+02 -.266E+02 0.123E-02 0.133E-02 0.566E-02 -.131E+02 -.426E+02 -.109E+04 0.272E+02 0.510E+02 0.105E+04 -.142E+02 -.840E+01 0.378E+02 0.438E-03 -.730E-03 0.535E-03 0.800E+01 -.407E+01 -.429E+03 -.742E+01 0.141E+02 0.456E+03 -.580E+00 -.100E+02 -.266E+02 0.123E-02 0.131E-02 0.563E-02 0.150E+02 -.431E+02 -.296E+02 -.175E+02 0.485E+02 0.354E+02 0.254E+01 -.540E+01 -.572E+01 -.167E-04 -.423E-04 0.759E-03 0.308E+01 0.163E+02 0.173E+03 -.125E+01 -.194E+02 -.177E+03 -.183E+01 0.304E+01 0.482E+01 -.129E-03 0.981E-04 0.330E-03 0.150E+02 -.431E+02 -.296E+02 -.175E+02 0.485E+02 0.354E+02 0.254E+01 -.540E+01 -.572E+01 -.115E-04 -.376E-04 0.743E-03 0.308E+01 0.163E+02 0.173E+03 -.125E+01 -.194E+02 -.177E+03 -.183E+01 0.304E+01 0.482E+01 -.172E-03 0.162E-03 0.316E-03 -.462E+02 0.326E+02 -.253E+01 0.519E+02 -.374E+02 0.588E+01 -.566E+01 0.489E+01 -.332E+01 -.349E-04 -.920E-05 0.716E-03 0.379E+02 -.220E+02 0.129E+03 -.429E+02 0.270E+02 -.131E+03 0.493E+01 -.497E+01 0.189E+01 0.967E-05 -.495E-04 0.222E-03 -.462E+02 0.326E+02 -.253E+01 0.519E+02 -.374E+02 0.588E+01 -.566E+01 0.489E+01 -.332E+01 -.211E-04 0.139E-04 0.699E-03 0.379E+02 -.220E+02 0.129E+03 -.429E+02 0.270E+02 -.131E+03 0.493E+01 -.497E+01 0.189E+01 -.680E-04 0.963E-04 0.209E-03 0.525E+02 0.478E+02 0.565E+02 -.582E+02 -.529E+02 -.597E+02 0.569E+01 0.507E+01 0.328E+01 -.801E-04 0.172E-03 0.504E-03 -.370E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.632E+01 -.357E+01 -.664E+00 0.816E-04 0.752E-04 0.250E-03 0.525E+02 0.478E+02 0.565E+02 -.582E+02 -.529E+02 -.597E+02 0.569E+01 0.507E+01 0.328E+01 -.648E-04 0.133E-03 0.513E-03 -.370E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.632E+01 -.357E+01 -.664E+00 -.248E-04 -.264E-04 0.246E-03 0.341E+02 -.625E+02 0.141E+02 -.374E+02 0.700E+02 -.140E+02 0.335E+01 -.752E+01 -.429E-01 0.120E-05 -.501E-04 0.600E-03 -.117E+02 0.264E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.851E+00 0.586E+01 0.454E+01 0.742E-04 0.346E-03 0.148E-03 0.341E+02 -.625E+02 0.141E+02 -.374E+02 0.700E+02 -.140E+02 0.335E+01 -.752E+01 -.429E-01 0.158E-04 -.655E-04 0.632E-03 -.117E+02 0.264E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.851E+00 0.586E+01 0.454E+01 0.318E-04 0.240E-03 0.145E-03 -.674E+02 -.815E+01 0.650E+02 0.750E+02 0.811E+01 -.671E+02 -.758E+01 0.312E-01 0.220E+01 0.106E-03 -.947E-04 0.423E-03 -.244E+01 -.291E+01 0.159E+03 -.472E+00 0.345E+01 -.164E+03 0.292E+01 -.517E+00 0.461E+01 0.276E-03 -.982E-04 0.492E-03 -.674E+02 -.815E+01 0.650E+02 0.750E+02 0.811E+01 -.671E+02 -.758E+01 0.312E-01 0.220E+01 0.128E-03 -.470E-04 0.471E-03 -.244E+01 -.291E+01 0.159E+03 -.472E+00 0.345E+01 -.164E+03 0.292E+01 -.517E+00 0.461E+01 0.234E-03 -.113E-03 0.489E-03 0.306E+02 0.336E+02 0.827E+02 -.331E+02 -.380E+02 -.867E+02 0.243E+01 0.443E+01 0.401E+01 -.105E-03 -.227E-03 0.283E-03 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.425E+02 -.109E+03 -.682E+01 -.419E+01 0.121E+01 -.444E-04 -.492E-04 0.293E-03 0.306E+02 0.336E+02 0.827E+02 -.331E+02 -.380E+02 -.867E+02 0.243E+01 0.443E+01 0.401E+01 -.991E-04 -.153E-03 0.380E-03 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.425E+02 -.109E+03 -.682E+01 -.419E+01 0.121E+01 -.543E-04 -.808E-04 0.274E-03 0.495E+01 -.170E+02 -.458E+02 -.623E+01 0.210E+02 0.405E+02 0.130E+01 -.397E+01 0.526E+01 -.416E-04 -.181E-04 0.910E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.154E+03 0.829E+00 0.754E+01 0.183E+01 0.776E-05 0.130E-03 0.420E-03 0.495E+01 -.170E+02 -.458E+02 -.623E+01 0.210E+02 0.405E+02 0.130E+01 -.397E+01 0.526E+01 -.408E-04 -.172E-04 0.907E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.154E+03 0.829E+00 0.754E+01 0.183E+01 0.801E-05 0.130E-03 0.422E-03 -.486E+02 0.147E+02 -.970E+02 0.546E+02 -.186E+02 0.953E+02 -.602E+01 0.387E+01 0.167E+01 -.497E-05 -.212E-04 0.748E-03 -.489E+02 -.145E+02 -.139E+03 0.547E+02 0.165E+02 0.135E+03 -.577E+01 -.201E+01 0.379E+01 -.130E-03 -.493E-04 0.541E-03 -.486E+02 0.147E+02 -.970E+02 0.546E+02 -.186E+02 0.953E+02 -.602E+01 0.387E+01 0.167E+01 -.425E-05 -.189E-04 0.746E-03 -.489E+02 -.145E+02 -.139E+03 0.547E+02 0.165E+02 0.135E+03 -.577E+01 -.201E+01 0.379E+01 -.130E-03 -.480E-04 0.542E-03 0.422E+02 0.190E+02 -.112E+03 -.477E+02 -.230E+02 0.110E+03 0.555E+01 0.395E+01 0.152E+01 -.843E-05 -.782E-04 0.762E-03 0.714E+02 -.292E+02 -.210E+03 -.787E+02 0.323E+02 0.213E+03 0.723E+01 -.311E+01 -.287E+01 0.124E-03 0.105E-03 0.212E-03 0.422E+02 0.190E+02 -.112E+03 -.477E+02 -.230E+02 0.110E+03 0.555E+01 0.395E+01 0.152E+01 -.792E-05 -.803E-04 0.764E-03 0.714E+02 -.292E+02 -.210E+03 -.787E+02 0.323E+02 0.213E+03 0.723E+01 -.311E+01 -.287E+01 0.124E-03 0.104E-03 0.212E-03 -.340E+01 -.179E+02 -.515E+02 0.450E+01 0.220E+02 0.460E+02 -.111E+01 -.406E+01 0.547E+01 0.843E-04 0.498E-04 0.853E-03 0.721E+01 0.489E+02 -.131E+03 -.900E+01 -.549E+02 0.127E+03 0.178E+01 0.594E+01 0.388E+01 0.271E-04 0.446E-04 0.378E-03 -.340E+01 -.179E+02 -.515E+02 0.450E+01 0.220E+02 0.460E+02 -.111E+01 -.406E+01 0.547E+01 0.851E-04 0.486E-04 0.856E-03 0.721E+01 0.489E+02 -.131E+03 -.900E+01 -.549E+02 0.127E+03 0.178E+01 0.594E+01 0.388E+01 0.275E-04 0.442E-04 0.376E-03 0.624E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.226E+03 0.616E+01 -.425E+01 -.382E+01 0.383E-04 -.139E-03 -.851E-04 0.385E+02 0.552E+01 -.567E+01 -.450E+02 -.652E+01 0.120E+01 0.656E+01 0.981E+00 0.442E+01 -.130E-04 -.103E-04 0.937E-03 0.624E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.226E+03 0.616E+01 -.425E+01 -.382E+01 0.383E-04 -.140E-03 -.848E-04 0.385E+02 0.552E+01 -.567E+01 -.450E+02 -.652E+01 0.120E+01 0.656E+01 0.981E+00 0.442E+01 -.111E-04 -.165E-04 0.931E-03 -.366E+02 0.487E+02 -.239E+03 0.403E+02 -.541E+02 0.244E+03 -.365E+01 0.540E+01 -.530E+01 -.767E-04 0.481E-04 -.203E-03 -.325E+02 0.189E+02 -.114E+02 0.388E+02 -.213E+02 0.754E+01 -.631E+01 0.236E+01 0.380E+01 0.463E-04 0.353E-04 0.945E-03 -.366E+02 0.487E+02 -.239E+03 0.403E+02 -.541E+02 0.244E+03 -.365E+01 0.540E+01 -.530E+01 -.768E-04 0.484E-04 -.203E-03 -.325E+02 0.189E+02 -.114E+02 0.388E+02 -.213E+02 0.754E+01 -.631E+01 0.236E+01 0.380E+01 0.467E-04 0.408E-04 0.952E-03 ----------------------------------------------------------------------------------------------- 0.186E+02 0.459E+02 0.997E+02 0.270E-12 -.792E-12 0.631E-12 -.186E+02 -.459E+02 -.999E+02 -.620E-03 0.779E-02 0.166E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14281 -0.10710 15.12657 0.021248 -0.005630 -0.013231 3.46242 4.84319 15.12657 0.021248 -0.005630 -0.013231 6.90544 9.11541 21.19155 0.023693 -0.009731 0.015351 3.30020 4.16512 21.19155 0.023693 -0.009731 0.015351 3.16175 8.14320 18.87593 0.010740 0.005254 -0.006224 3.84492 1.63083 12.60408 -0.019337 -0.037953 -0.003880 6.76698 3.19291 18.87593 0.010740 0.005254 -0.006224 0.23969 6.58113 12.60408 -0.019337 -0.037953 -0.003880 0.80688 2.38807 18.71000 -0.026969 0.018723 0.020829 6.38710 7.58509 12.38746 -0.014756 0.003605 -0.016441 4.41211 7.33837 18.71000 -0.026969 0.018723 0.020829 2.78187 2.63480 12.38746 -0.014756 0.003605 -0.016441 3.23063 8.79623 20.28504 -0.006778 -0.002725 0.008302 3.85602 0.55093 11.64941 0.006779 -0.012800 0.009772 6.83587 3.84593 20.28504 -0.006778 -0.002725 0.008302 0.25078 5.50123 11.64941 0.006779 -0.012800 0.009772 3.05087 9.18768 17.88446 0.000080 0.006579 0.023441 3.62010 1.02280 14.03883 -0.016972 -0.014480 -0.007363 6.65610 4.23738 17.88446 0.000080 0.006579 0.023441 0.01486 5.97310 14.03883 -0.016972 -0.014480 -0.007363 2.00271 7.21128 18.89573 0.011185 -0.000618 0.008944 5.17915 2.33926 12.69517 0.029545 0.015749 -0.005668 5.60795 2.26099 18.89573 0.011185 -0.000618 0.008944 1.57392 7.28956 12.69517 0.029545 0.015749 -0.005668 1.26760 0.76026 16.41261 -0.001870 -0.003722 0.002355 5.38663 8.89209 14.31574 -0.022933 -0.004037 0.002214 4.87284 5.71055 16.41261 -0.001870 -0.003722 0.002355 1.78140 3.94179 14.31574 -0.022933 -0.004037 0.002214 2.04713 5.00764 16.81049 -0.008558 0.008180 0.013022 4.85824 4.75279 13.73414 0.013013 -0.008459 -0.000580 5.65237 0.05735 16.81049 -0.008558 0.008180 0.013022 1.25300 9.70308 13.73414 0.013013 -0.008459 -0.000580 0.53499 7.80747 15.84118 -0.015269 0.009399 0.003003 6.61973 1.92762 14.72493 0.008690 -0.011954 0.024450 4.14022 2.85717 15.84118 -0.015269 0.009399 0.003003 3.01449 6.87791 14.72493 0.008690 -0.011954 0.024450 1.17002 0.61328 20.57275 0.007934 0.004296 0.023763 1.30974 7.94209 21.92794 -0.000439 -0.003634 -0.035419 4.77525 5.56357 20.57275 0.007934 0.004296 0.023763 4.91498 2.99179 21.92794 -0.000439 -0.003634 -0.035419 1.68838 5.41589 20.77939 0.027330 -0.000410 0.022061 2.01010 2.72829 22.07395 -0.001925 0.035834 0.011180 5.29362 0.46560 20.77939 0.027330 -0.000410 0.022061 5.61533 7.67858 22.07395 -0.001925 0.035834 0.011180 3.41707 5.05729 23.14514 0.005550 0.010897 0.010855 3.23618 3.23967 19.43286 0.001950 0.008160 0.008366 7.02231 0.10699 23.14514 0.005550 0.010897 0.010855 6.84142 8.18997 19.43286 0.001950 0.008160 0.008366 0.97759 1.38353 17.10485 0.029859 -0.009802 0.012427 5.70962 8.37228 13.48001 0.004091 -0.006585 -0.019904 4.58282 6.33383 17.10485 0.029859 -0.009802 0.012427 2.10439 3.42199 13.48001 0.004091 -0.006585 -0.019904 1.93838 0.18491 16.83372 -0.021591 0.006327 0.000319 4.71062 9.58261 14.04263 -0.008099 0.003268 -0.002758 5.54362 5.13521 16.83372 -0.021591 0.006327 0.000319 1.10539 4.63232 14.04263 -0.008099 0.003268 -0.002758 1.36133 4.42733 16.42323 -0.002436 0.000134 0.002379 5.73325 5.22997 13.82079 -0.019935 -0.026206 -0.003635 4.96656 9.37762 16.42323 -0.002436 0.000134 0.002379 2.12801 0.27967 13.82079 -0.019935 -0.026206 -0.003635 1.63085 5.89428 16.80482 -0.003157 0.029042 -0.007181 4.98756 3.96265 13.13796 0.004070 0.010778 0.014679 5.23609 0.94398 16.80482 -0.003157 0.029042 -0.007181 1.38233 8.91294 13.13796 0.004070 0.010778 0.014679 1.48301 7.80000 15.56141 0.021553 0.003719 0.005826 6.06121 2.04180 13.84418 -0.003329 0.005193 -0.010623 5.08825 2.84970 15.56141 0.021553 0.003719 0.005826 2.45597 6.99209 13.84418 -0.003329 0.005193 -0.010623 0.17160 7.10335 15.18712 -0.000240 -0.001129 -0.009925 0.23465 2.43758 14.56862 0.006478 0.010035 -0.015330 3.77684 2.15306 15.18712 -0.000240 -0.001129 -0.009925 3.83988 7.38788 14.56862 0.006478 0.010035 -0.015330 0.98109 1.21313 19.77302 0.006602 0.001612 -0.012433 1.21213 6.98716 21.68398 0.004275 -0.002205 0.011954 4.58633 6.16343 19.77302 0.006602 0.001612 -0.012433 4.81736 2.03687 21.68398 0.004275 -0.002205 0.011954 1.98628 0.08507 20.33413 0.015521 0.013696 0.010454 2.11248 8.21134 21.38564 -0.016097 0.002019 0.017839 5.59151 5.03537 20.33413 0.015521 0.013696 0.010454 5.71771 3.26104 21.38564 -0.016097 0.002019 0.017839 0.88766 4.84649 20.54584 -0.007304 -0.021193 -0.025436 1.16478 3.08111 22.39805 -0.039647 0.006772 0.003108 4.49290 -0.10381 20.54584 -0.007304 -0.021193 -0.025436 4.77002 8.03141 22.39805 -0.039647 0.006772 0.003108 1.84445 6.01144 19.97398 0.010480 0.016307 -0.006134 1.74500 1.92163 21.53994 0.005702 -0.024821 -0.028467 5.44969 1.06115 19.97398 0.010480 0.016307 -0.006134 5.35023 6.87192 21.53994 0.005702 -0.024821 -0.028467 2.70488 5.53094 23.60822 -0.011776 0.000841 -0.020949 2.43007 3.11256 18.88032 -0.000718 -0.002684 -0.012726 6.31012 0.58065 23.60822 -0.011776 0.000841 -0.020949 6.03530 8.06285 18.88032 -0.000718 -0.002684 -0.012726 0.21330 -0.51155 23.78182 0.006382 0.001644 -0.005423 0.43521 7.88537 18.94087 -0.012615 -0.027284 -0.017161 3.81854 4.43875 23.78182 0.006382 0.001644 -0.005423 4.04044 2.93508 18.94087 -0.012615 -0.027284 -0.017161 ----------------------------------------------------------------------------------- total drift: 0.000850 -0.002260 -0.001350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5962287524 eV energy without entropy= -504.5829279731 energy(sigma->0) = -504.58957836 d Force = 0.1305888E-02[ 0.869E-03, 0.174E-02] d Energy = 0.1318130E-02-0.122E-04 d Force =-0.6702860E+01[-0.669E+01,-0.671E+01] d Ewald =-0.6702860E+01 0.636E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001318 1 .order -0.001306 -0.001743 -0.000869 (g-gl).g = 0.660E-02 g.g = 0.685E-02 gl.gl = 0.542E-02 g(Force) = 0.685E-02 g(Stress)= 0.000E+00 ortho =-0.372E-04 gamma = 1.21893 trial = 0.25614 opt step = 0.51057 (harmonic = 0.51057) maximal distance =0.00413219 next E = -504.596648 (d E = -0.00174) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2715405E-02 (-0.8049392E-01) number of electron 320.0000007 magnetization augmentation part 24.2896980 magnetization free energy = -0.499355606691E+03 energy without entropy= -0.499343095333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1872298E-02 (-0.1870457E-02) number of electron 320.0000007 magnetization augmentation part 24.2790066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 0.6670 free energy = -0.499357478989E+03 energy without entropy= -0.499341615445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4097311E-03 (-0.1184987E-03) number of electron 320.0000007 magnetization augmentation part 24.3009830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 1.0064 0.2403 free energy = -0.499357888720E+03 energy without entropy= -0.499349415822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8235082E-03 (-0.4456834E-04) number of electron 320.0000007 magnetization augmentation part 24.2881669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 1.6726 0.9541 0.2387 free energy = -0.499357065212E+03 energy without entropy= -0.499343985121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1878547E-05 (-0.2081825E-04) number of electron 320.0000007 magnetization augmentation part 24.2873910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 2.1089 0.9290 0.9290 0.2395 free energy = -0.499357063334E+03 energy without entropy= -0.499343652799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8654239E-05 (-0.1518284E-04) number of electron 320.0000007 magnetization augmentation part 24.2881591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.2028 0.9536 0.9536 0.2396 0.3710 free energy = -0.499357071988E+03 energy without entropy= -0.499343940504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6912793E-05 (-0.1543838E-04) number of electron 320.0000007 magnetization augmentation part 24.2882146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 2.3980 1.2127 1.2127 0.8536 0.2393 0.2600 free energy = -0.499357065075E+03 energy without entropy= -0.499343961712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1432811E-05 (-0.1249078E-05) number of electron 320.0000007 magnetization augmentation part 24.2882146 magnetization free energy = -0.499357063642E+03 energy without entropy= -0.499343905418E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5269 2 -41.5269 3 -44.5348 4 -44.5348 5 -99.8470 6 -95.9977 7 -99.8470 8 -95.9976 9 -79.6282 10 -75.6896 11 -79.6282 12 -75.6896 13 -79.8574 14 -75.2969 15 -79.8574 16 -75.2970 17 -79.1697 18 -76.1367 19 -79.1697 20 -76.1366 21 -79.5354 22 -75.9313 23 -79.5354 24 -75.9313 25 -78.3487 26 -77.0362 27 -78.3487 28 -77.0363 29 -78.5926 30 -76.5344 31 -78.5926 32 -76.5344 33 -77.4886 34 -77.3436 35 -77.4886 36 -77.3435 37 -80.5662 38 -80.5722 39 -80.5662 40 -80.5722 41 -80.4683 42 -80.8417 43 -80.4683 44 -80.8417 45 -81.7282 46 -79.8036 47 -81.7282 48 -79.8036 49 -42.2782 50 -39.5011 51 -42.2782 52 -39.5011 53 -42.0795 54 -40.2258 55 -42.0795 56 -40.2258 57 -42.3383 58 -39.7804 59 -42.3383 60 -39.7804 61 -42.3083 62 -39.7152 63 -42.3083 64 -39.7152 65 -41.1983 66 -39.6153 67 -41.1983 68 -39.6152 69 -40.1704 70 -41.1013 71 -40.1704 72 -41.1013 73 -43.3667 74 -44.1065 75 -43.3667 76 -44.1065 77 -43.8312 78 -43.7718 79 -43.8312 80 -43.7718 81 -43.5105 82 -44.9535 83 -43.5105 84 -44.9535 85 -43.3984 86 -43.8468 87 -43.3984 88 -43.8468 89 -45.5957 90 -43.1915 91 -45.5957 92 -43.1915 93 -45.4757 94 -43.0713 95 -45.4757 96 -43.0713 E-fermi : -1.8203 XC(G=0): -4.3090 alpha+bet : -3.1374 Fermi energy: -1.8203144410 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2823 2.00000 2 -28.2651 2.00000 3 -26.4047 2.00000 4 -26.3977 2.00000 5 -25.6327 2.00000 6 -25.5951 2.00000 7 -25.3601 2.00000 8 -25.3401 2.00000 9 -25.2193 2.00000 10 -25.0539 2.00000 11 -24.9156 2.00000 12 -24.9150 2.00000 13 -24.4658 2.00000 14 -24.4615 2.00000 15 -24.4179 2.00000 16 -24.3976 2.00000 17 -24.1221 2.00000 18 -24.1220 2.00000 19 -24.1025 2.00000 20 -24.0946 2.00000 21 -23.9433 2.00000 22 -23.8276 2.00000 23 -23.3504 2.00000 24 -23.3367 2.00000 25 -23.0972 2.00000 26 -23.0825 2.00000 27 -22.1674 2.00000 28 -22.1630 2.00000 29 -21.8136 2.00000 30 -21.8124 2.00000 31 -21.5761 2.00000 32 -21.4909 2.00000 33 -21.2134 2.00000 34 -21.1183 2.00000 35 -20.3340 2.00000 36 -20.2969 2.00000 37 -20.2657 2.00000 38 -20.2297 2.00000 39 -20.0949 2.00000 40 -20.0081 2.00000 41 -14.6295 2.00000 42 -14.3013 2.00000 43 -14.2845 2.00000 44 -14.1977 2.00000 45 -13.6410 2.00000 46 -13.4814 2.00000 47 -13.2869 2.00000 48 -13.2204 2.00000 49 -13.1489 2.00000 50 -12.8126 2.00000 51 -12.7796 2.00000 52 -12.6575 2.00000 53 -12.5609 2.00000 54 -12.4985 2.00000 55 -11.8719 2.00000 56 -11.7053 2.00000 57 -11.5409 2.00000 58 -11.4483 2.00000 59 -11.3830 2.00000 60 -11.3343 2.00000 61 -11.2872 2.00000 62 -11.1306 2.00000 63 -11.0510 2.00000 64 -10.9755 2.00000 65 -10.8149 2.00000 66 -10.7651 2.00000 67 -10.6062 2.00000 68 -10.5766 2.00000 69 -10.4435 2.00000 70 -10.3303 2.00000 71 -10.2011 2.00000 72 -10.0656 2.00000 73 -10.0089 2.00000 74 -9.9663 2.00000 75 -9.9379 2.00000 76 -9.9113 2.00000 77 -9.8631 2.00000 78 -9.7512 2.00000 79 -9.6470 2.00000 80 -9.5807 2.00000 81 -9.5685 2.00000 82 -9.4866 2.00000 83 -9.4383 2.00000 84 -9.3827 2.00000 85 -9.1442 2.00000 86 -8.6733 2.00000 87 -8.6562 2.00000 88 -8.4941 2.00000 89 -8.4822 2.00000 90 -8.3733 2.00000 91 -8.3145 2.00000 92 -8.2760 2.00000 93 -8.2260 2.00000 94 -8.1844 2.00000 95 -8.1321 2.00000 96 -8.1145 2.00000 97 -7.9827 2.00000 98 -7.9824 2.00000 99 -7.8882 2.00000 100 -7.8086 2.00000 101 -7.7807 2.00000 102 -7.7519 2.00000 103 -7.7143 2.00000 104 -7.7122 2.00000 105 -7.6458 2.00000 106 -7.6347 2.00000 107 -7.6288 2.00000 108 -7.5688 2.00000 109 -7.5417 2.00000 110 -7.5003 2.00000 111 -7.4904 2.00000 112 -7.4507 2.00000 113 -7.4337 2.00000 114 -7.2212 2.00000 115 -7.0894 2.00000 116 -6.9320 2.00000 117 -6.7677 2.00000 118 -6.7406 2.00000 119 -6.6999 2.00000 120 -6.6663 2.00000 121 -6.6249 2.00000 122 -6.5952 2.00000 123 -6.4953 2.00000 124 -6.4181 2.00000 125 -6.2525 2.00000 126 -6.0885 2.00000 127 -6.0098 2.00000 128 -5.9772 2.00000 129 -5.9000 2.00000 130 -5.8981 2.00000 131 -5.8551 2.00000 132 -5.7810 2.00000 133 -5.4021 2.00000 134 -5.3253 2.00000 135 -5.2388 2.00000 136 -5.1993 2.00000 137 -4.9933 2.00000 138 -4.9344 2.00000 139 -4.8580 2.00000 140 -4.7161 2.00000 141 -4.5319 2.00000 142 -4.4368 2.00000 143 -4.3872 2.00000 144 -4.2875 2.00000 145 -4.2148 2.00000 146 -4.1508 2.00000 147 -3.9183 2.00000 148 -3.8880 2.00000 149 -3.7664 2.00000 150 -3.7609 2.00000 151 -3.6658 2.00000 152 -3.6607 2.00000 153 -3.4560 2.00000 154 -3.3818 2.00000 155 -2.4589 2.00000 156 -2.3827 2.00000 157 -2.2026 2.00000 158 -2.1103 2.00000 159 -1.9018 1.97890 160 -1.8693 1.83373 161 -1.8056 0.67780 162 -0.5868 0.00000 163 -0.0745 0.00000 164 -0.0445 0.00000 165 0.6387 0.00000 166 1.0125 0.00000 167 1.4508 0.00000 168 1.5610 0.00000 169 1.7432 0.00000 170 1.8545 0.00000 171 2.0384 0.00000 172 2.1794 0.00000 173 2.4286 0.00000 174 2.4730 0.00000 175 2.6690 0.00000 176 2.6942 0.00000 177 2.8071 0.00000 178 2.8993 0.00000 179 2.9773 0.00000 180 3.0743 0.00000 181 3.0838 0.00000 182 3.1915 0.00000 183 3.1953 0.00000 184 3.3241 0.00000 185 3.3699 0.00000 186 3.4892 0.00000 187 3.5236 0.00000 188 3.6314 0.00000 189 3.6384 0.00000 190 3.8054 0.00000 191 3.8084 0.00000 192 4.0080 0.00000 193 4.0379 0.00000 194 4.1603 0.00000 195 4.1999 0.00000 196 4.2474 0.00000 197 4.3177 0.00000 198 4.3802 0.00000 199 4.5114 0.00000 200 4.5711 0.00000 201 4.6176 0.00000 202 4.7177 0.00000 203 4.9164 0.00000 204 4.9237 0.00000 205 4.9909 0.00000 206 5.0694 0.00000 207 5.1193 0.00000 208 5.2385 0.00000 209 5.3379 0.00000 210 5.3450 0.00000 211 5.3993 0.00000 212 5.4205 0.00000 213 5.4773 0.00000 214 5.6123 0.00000 215 5.6193 0.00000 216 5.6608 0.00000 217 5.7213 0.00000 218 5.7298 0.00000 219 5.7851 0.00000 220 5.8616 0.00000 221 5.8802 0.00000 222 5.9485 0.00000 223 5.9697 0.00000 224 6.0313 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2758 2.00000 2 -28.2672 2.00000 3 -26.4028 2.00000 4 -26.3993 2.00000 5 -25.6235 2.00000 6 -25.6046 2.00000 7 -25.3581 2.00000 8 -25.3481 2.00000 9 -25.1791 2.00000 10 -25.0924 2.00000 11 -24.9311 2.00000 12 -24.9295 2.00000 13 -24.5197 2.00000 14 -24.5106 2.00000 15 -24.4121 2.00000 16 -24.4020 2.00000 17 -24.1654 2.00000 18 -24.1585 2.00000 19 -24.0154 2.00000 20 -23.9894 2.00000 21 -23.8993 2.00000 22 -23.8272 2.00000 23 -23.3505 2.00000 24 -23.3436 2.00000 25 -23.0919 2.00000 26 -23.0843 2.00000 27 -22.1639 2.00000 28 -22.1613 2.00000 29 -21.8395 2.00000 30 -21.8381 2.00000 31 -21.5337 2.00000 32 -21.4902 2.00000 33 -21.1850 2.00000 34 -21.1404 2.00000 35 -20.3159 2.00000 36 -20.2954 2.00000 37 -20.2750 2.00000 38 -20.2588 2.00000 39 -20.0656 2.00000 40 -20.0226 2.00000 41 -14.6085 2.00000 42 -14.4254 2.00000 43 -14.2951 2.00000 44 -14.2881 2.00000 45 -13.6336 2.00000 46 -13.5401 2.00000 47 -13.2885 2.00000 48 -13.2386 2.00000 49 -12.9743 2.00000 50 -12.9734 2.00000 51 -12.8793 2.00000 52 -12.7552 2.00000 53 -12.5040 2.00000 54 -12.3489 2.00000 55 -11.8260 2.00000 56 -11.7819 2.00000 57 -11.4806 2.00000 58 -11.4491 2.00000 59 -11.2459 2.00000 60 -11.2148 2.00000 61 -11.1533 2.00000 62 -11.0992 2.00000 63 -11.0019 2.00000 64 -10.9331 2.00000 65 -10.8076 2.00000 66 -10.7108 2.00000 67 -10.6642 2.00000 68 -10.5920 2.00000 69 -10.4755 2.00000 70 -10.4074 2.00000 71 -10.1429 2.00000 72 -10.0346 2.00000 73 -9.9943 2.00000 74 -9.9550 2.00000 75 -9.9307 2.00000 76 -9.8987 2.00000 77 -9.7969 2.00000 78 -9.7759 2.00000 79 -9.7127 2.00000 80 -9.6666 2.00000 81 -9.5353 2.00000 82 -9.4482 2.00000 83 -9.4450 2.00000 84 -9.3505 2.00000 85 -9.1056 2.00000 86 -8.8192 2.00000 87 -8.6337 2.00000 88 -8.5151 2.00000 89 -8.4781 2.00000 90 -8.3962 2.00000 91 -8.3354 2.00000 92 -8.3087 2.00000 93 -8.1892 2.00000 94 -8.1743 2.00000 95 -8.0826 2.00000 96 -8.0639 2.00000 97 -7.9573 2.00000 98 -7.9511 2.00000 99 -7.9397 2.00000 100 -7.9103 2.00000 101 -7.8426 2.00000 102 -7.8188 2.00000 103 -7.7642 2.00000 104 -7.7281 2.00000 105 -7.6959 2.00000 106 -7.6017 2.00000 107 -7.6016 2.00000 108 -7.5529 2.00000 109 -7.5327 2.00000 110 -7.5198 2.00000 111 -7.4594 2.00000 112 -7.4576 2.00000 113 -7.3910 2.00000 114 -7.3380 2.00000 115 -7.0010 2.00000 116 -6.9675 2.00000 117 -6.7679 2.00000 118 -6.7478 2.00000 119 -6.6771 2.00000 120 -6.6449 2.00000 121 -6.6404 2.00000 122 -6.6150 2.00000 123 -6.3737 2.00000 124 -6.3735 2.00000 125 -6.2224 2.00000 126 -6.1332 2.00000 127 -6.1026 2.00000 128 -6.0596 2.00000 129 -5.8990 2.00000 130 -5.8955 2.00000 131 -5.8788 2.00000 132 -5.8740 2.00000 133 -5.4340 2.00000 134 -5.3787 2.00000 135 -5.2198 2.00000 136 -5.1859 2.00000 137 -4.9778 2.00000 138 -4.9528 2.00000 139 -4.8466 2.00000 140 -4.7790 2.00000 141 -4.4996 2.00000 142 -4.4643 2.00000 143 -4.3295 2.00000 144 -4.2847 2.00000 145 -4.2251 2.00000 146 -4.2110 2.00000 147 -3.9110 2.00000 148 -3.9099 2.00000 149 -3.7552 2.00000 150 -3.7401 2.00000 151 -3.6788 2.00000 152 -3.6751 2.00000 153 -3.4281 2.00000 154 -3.3897 2.00000 155 -2.4307 2.00000 156 -2.3936 2.00000 157 -2.1758 2.00000 158 -2.1306 2.00000 159 -1.9000 1.97581 160 -1.8839 1.92772 161 -1.4639 0.00000 162 -0.7130 0.00000 163 -0.0295 0.00000 164 0.2274 0.00000 165 0.4259 0.00000 166 0.9081 0.00000 167 1.1246 0.00000 168 1.5069 0.00000 169 1.5946 0.00000 170 1.8392 0.00000 171 2.1416 0.00000 172 2.3318 0.00000 173 2.4140 0.00000 174 2.5294 0.00000 175 2.6577 0.00000 176 2.7253 0.00000 177 2.8296 0.00000 178 2.9012 0.00000 179 3.1073 0.00000 180 3.1590 0.00000 181 3.2444 0.00000 182 3.3029 0.00000 183 3.3362 0.00000 184 3.3522 0.00000 185 3.3798 0.00000 186 3.4103 0.00000 187 3.5464 0.00000 188 3.6591 0.00000 189 3.7940 0.00000 190 3.8402 0.00000 191 3.8516 0.00000 192 3.9407 0.00000 193 4.0497 0.00000 194 4.1151 0.00000 195 4.1512 0.00000 196 4.3636 0.00000 197 4.4813 0.00000 198 4.4955 0.00000 199 4.5484 0.00000 200 4.6035 0.00000 201 4.6785 0.00000 202 4.7445 0.00000 203 4.7962 0.00000 204 4.8418 0.00000 205 4.8766 0.00000 206 5.0190 0.00000 207 5.0422 0.00000 208 5.1749 0.00000 209 5.1870 0.00000 210 5.2893 0.00000 211 5.3925 0.00000 212 5.4214 0.00000 213 5.4750 0.00000 214 5.5025 0.00000 215 5.5816 0.00000 216 5.6171 0.00000 217 5.6801 0.00000 218 5.7955 0.00000 219 5.8157 0.00000 220 5.8289 0.00000 221 5.9200 0.00000 222 5.9295 0.00000 223 6.0026 0.00000 224 6.1040 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2737 2.00000 2 -28.2737 2.00000 3 -26.4012 2.00000 4 -26.4012 2.00000 5 -25.6113 2.00000 6 -25.6113 2.00000 7 -25.3768 2.00000 8 -25.3768 2.00000 9 -25.0918 2.00000 10 -25.0918 2.00000 11 -24.9390 2.00000 12 -24.9390 2.00000 13 -24.4640 2.00000 14 -24.4640 2.00000 15 -24.4079 2.00000 16 -24.4078 2.00000 17 -24.1230 2.00000 18 -24.1230 2.00000 19 -24.1011 2.00000 20 -24.1011 2.00000 21 -23.8779 2.00000 22 -23.8779 2.00000 23 -23.3437 2.00000 24 -23.3437 2.00000 25 -23.0905 2.00000 26 -23.0905 2.00000 27 -22.1654 2.00000 28 -22.1654 2.00000 29 -21.8137 2.00000 30 -21.8137 2.00000 31 -21.5321 2.00000 32 -21.5321 2.00000 33 -21.1696 2.00000 34 -21.1696 2.00000 35 -20.3115 2.00000 36 -20.3115 2.00000 37 -20.2479 2.00000 38 -20.2479 2.00000 39 -20.0519 2.00000 40 -20.0518 2.00000 41 -14.4704 2.00000 42 -14.4704 2.00000 43 -14.2922 2.00000 44 -14.2922 2.00000 45 -13.3851 2.00000 46 -13.3851 2.00000 47 -13.3243 2.00000 48 -13.3243 2.00000 49 -13.0246 2.00000 50 -13.0246 2.00000 51 -12.7298 2.00000 52 -12.7298 2.00000 53 -12.5898 2.00000 54 -12.5898 2.00000 55 -11.6772 2.00000 56 -11.6772 2.00000 57 -11.5206 2.00000 58 -11.5206 2.00000 59 -11.3337 2.00000 60 -11.3337 2.00000 61 -11.2235 2.00000 62 -11.2235 2.00000 63 -11.0101 2.00000 64 -11.0101 2.00000 65 -10.7608 2.00000 66 -10.7608 2.00000 67 -10.6179 2.00000 68 -10.6179 2.00000 69 -10.5382 2.00000 70 -10.5382 2.00000 71 -10.0881 2.00000 72 -10.0881 2.00000 73 -9.9833 2.00000 74 -9.9832 2.00000 75 -9.8844 2.00000 76 -9.8844 2.00000 77 -9.6790 2.00000 78 -9.6790 2.00000 79 -9.6382 2.00000 80 -9.6382 2.00000 81 -9.5725 2.00000 82 -9.5725 2.00000 83 -9.4582 2.00000 84 -9.4582 2.00000 85 -8.9571 2.00000 86 -8.9571 2.00000 87 -8.5303 2.00000 88 -8.5303 2.00000 89 -8.4084 2.00000 90 -8.4084 2.00000 91 -8.2922 2.00000 92 -8.2922 2.00000 93 -8.2473 2.00000 94 -8.2473 2.00000 95 -8.0809 2.00000 96 -8.0809 2.00000 97 -7.9686 2.00000 98 -7.9686 2.00000 99 -7.8541 2.00000 100 -7.8541 2.00000 101 -7.8002 2.00000 102 -7.8002 2.00000 103 -7.6514 2.00000 104 -7.6514 2.00000 105 -7.6220 2.00000 106 -7.6220 2.00000 107 -7.5509 2.00000 108 -7.5509 2.00000 109 -7.5446 2.00000 110 -7.5446 2.00000 111 -7.5198 2.00000 112 -7.5198 2.00000 113 -7.3436 2.00000 114 -7.3436 2.00000 115 -7.0608 2.00000 116 -7.0608 2.00000 117 -6.8185 2.00000 118 -6.8185 2.00000 119 -6.6492 2.00000 120 -6.6492 2.00000 121 -6.6057 2.00000 122 -6.6057 2.00000 123 -6.4199 2.00000 124 -6.4199 2.00000 125 -6.1123 2.00000 126 -6.1123 2.00000 127 -6.0329 2.00000 128 -6.0329 2.00000 129 -5.9076 2.00000 130 -5.9076 2.00000 131 -5.8184 2.00000 132 -5.8184 2.00000 133 -5.3458 2.00000 134 -5.3458 2.00000 135 -5.2268 2.00000 136 -5.2268 2.00000 137 -4.9641 2.00000 138 -4.9641 2.00000 139 -4.7735 2.00000 140 -4.7735 2.00000 141 -4.4756 2.00000 142 -4.4756 2.00000 143 -4.3317 2.00000 144 -4.3317 2.00000 145 -4.2196 2.00000 146 -4.2195 2.00000 147 -3.9056 2.00000 148 -3.9056 2.00000 149 -3.7367 2.00000 150 -3.7367 2.00000 151 -3.6936 2.00000 152 -3.6936 2.00000 153 -3.4137 2.00000 154 -3.4137 2.00000 155 -2.4148 2.00000 156 -2.4147 2.00000 157 -2.1565 2.00000 158 -2.1565 2.00000 159 -1.8889 1.94777 160 -1.8889 1.94776 161 -1.4061 0.00000 162 -1.4061 0.00000 163 0.2979 0.00000 164 0.2979 0.00000 165 1.0824 0.00000 166 1.0824 0.00000 167 1.1336 0.00000 168 1.1336 0.00000 169 1.6537 0.00000 170 1.6537 0.00000 171 1.9716 0.00000 172 1.9716 0.00000 173 2.4426 0.00000 174 2.4426 0.00000 175 2.7615 0.00000 176 2.7615 0.00000 177 2.9325 0.00000 178 2.9325 0.00000 179 3.1300 0.00000 180 3.1300 0.00000 181 3.1900 0.00000 182 3.1901 0.00000 183 3.2921 0.00000 184 3.2921 0.00000 185 3.3971 0.00000 186 3.3971 0.00000 187 3.6204 0.00000 188 3.6204 0.00000 189 3.7320 0.00000 190 3.7320 0.00000 191 3.9641 0.00000 192 3.9641 0.00000 193 4.2357 0.00000 194 4.2357 0.00000 195 4.2970 0.00000 196 4.2970 0.00000 197 4.4089 0.00000 198 4.4089 0.00000 199 4.4553 0.00000 200 4.4553 0.00000 201 4.7180 0.00000 202 4.7181 0.00000 203 4.7888 0.00000 204 4.7889 0.00000 205 4.9420 0.00000 206 4.9420 0.00000 207 5.0253 0.00000 208 5.0253 0.00000 209 5.1084 0.00000 210 5.1084 0.00000 211 5.3094 0.00000 212 5.3095 0.00000 213 5.4426 0.00000 214 5.4427 0.00000 215 5.6406 0.00000 216 5.6406 0.00000 217 5.6883 0.00000 218 5.6883 0.00000 219 5.7345 0.00000 220 5.7345 0.00000 221 5.8696 0.00000 222 5.8696 0.00000 223 5.9316 0.00000 224 5.9316 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2705 2.00000 3 -26.4015 2.00000 4 -26.4006 2.00000 5 -25.6198 2.00000 6 -25.5994 2.00000 7 -25.3854 2.00000 8 -25.3759 2.00000 9 -25.0955 2.00000 10 -25.0793 2.00000 11 -24.9840 2.00000 12 -24.9196 2.00000 13 -24.5253 2.00000 14 -24.5192 2.00000 15 -24.4075 2.00000 16 -24.4066 2.00000 17 -24.1658 2.00000 18 -24.1583 2.00000 19 -24.0191 2.00000 20 -23.9782 2.00000 21 -23.8929 2.00000 22 -23.8343 2.00000 23 -23.3472 2.00000 24 -23.3466 2.00000 25 -23.0952 2.00000 26 -23.0815 2.00000 27 -22.1629 2.00000 28 -22.1625 2.00000 29 -21.8463 2.00000 30 -21.8352 2.00000 31 -21.5256 2.00000 32 -21.4876 2.00000 33 -21.1953 2.00000 34 -21.1367 2.00000 35 -20.3162 2.00000 36 -20.2991 2.00000 37 -20.2710 2.00000 38 -20.2599 2.00000 39 -20.0655 2.00000 40 -20.0216 2.00000 41 -14.5619 2.00000 42 -14.5077 2.00000 43 -14.2970 2.00000 44 -14.2871 2.00000 45 -13.5471 2.00000 46 -13.4152 2.00000 47 -13.3162 2.00000 48 -13.2771 2.00000 49 -13.0675 2.00000 50 -13.0303 2.00000 51 -12.8568 2.00000 52 -12.7815 2.00000 53 -12.5426 2.00000 54 -12.3702 2.00000 55 -11.6980 2.00000 56 -11.6242 2.00000 57 -11.5236 2.00000 58 -11.5155 2.00000 59 -11.3159 2.00000 60 -11.2130 2.00000 61 -11.1501 2.00000 62 -11.0958 2.00000 63 -10.9770 2.00000 64 -10.9450 2.00000 65 -10.8009 2.00000 66 -10.7281 2.00000 67 -10.6987 2.00000 68 -10.6017 2.00000 69 -10.4890 2.00000 70 -10.4429 2.00000 71 -10.0590 2.00000 72 -10.0361 2.00000 73 -9.9723 2.00000 74 -9.9413 2.00000 75 -9.9173 2.00000 76 -9.9162 2.00000 77 -9.8063 2.00000 78 -9.7262 2.00000 79 -9.7000 2.00000 80 -9.5948 2.00000 81 -9.5924 2.00000 82 -9.5017 2.00000 83 -9.4359 2.00000 84 -9.3792 2.00000 85 -9.0264 2.00000 86 -9.0188 2.00000 87 -8.6238 2.00000 88 -8.5055 2.00000 89 -8.4384 2.00000 90 -8.4231 2.00000 91 -8.3902 2.00000 92 -8.2923 2.00000 93 -8.1763 2.00000 94 -8.1423 2.00000 95 -8.1232 2.00000 96 -8.0312 2.00000 97 -7.9886 2.00000 98 -7.9550 2.00000 99 -7.9195 2.00000 100 -7.9177 2.00000 101 -7.8127 2.00000 102 -7.7755 2.00000 103 -7.7120 2.00000 104 -7.6893 2.00000 105 -7.6480 2.00000 106 -7.6252 2.00000 107 -7.5695 2.00000 108 -7.5466 2.00000 109 -7.5255 2.00000 110 -7.5069 2.00000 111 -7.4732 2.00000 112 -7.4546 2.00000 113 -7.3977 2.00000 114 -7.3347 2.00000 115 -7.1091 2.00000 116 -7.0394 2.00000 117 -6.8579 2.00000 118 -6.7581 2.00000 119 -6.6559 2.00000 120 -6.6383 2.00000 121 -6.6241 2.00000 122 -6.5427 2.00000 123 -6.4414 2.00000 124 -6.2609 2.00000 125 -6.2000 2.00000 126 -6.1517 2.00000 127 -6.1251 2.00000 128 -6.0938 2.00000 129 -5.9136 2.00000 130 -5.9014 2.00000 131 -5.8758 2.00000 132 -5.8584 2.00000 133 -5.4630 2.00000 134 -5.3384 2.00000 135 -5.2001 2.00000 136 -5.1777 2.00000 137 -4.9608 2.00000 138 -4.9516 2.00000 139 -4.8448 2.00000 140 -4.8092 2.00000 141 -4.5115 2.00000 142 -4.4424 2.00000 143 -4.3494 2.00000 144 -4.2922 2.00000 145 -4.2192 2.00000 146 -4.1983 2.00000 147 -3.9178 2.00000 148 -3.8990 2.00000 149 -3.7773 2.00000 150 -3.7240 2.00000 151 -3.7026 2.00000 152 -3.6716 2.00000 153 -3.4149 2.00000 154 -3.3903 2.00000 155 -2.4499 2.00000 156 -2.3856 2.00000 157 -2.1767 2.00000 158 -2.1218 2.00000 159 -1.8913 1.95544 160 -1.8890 1.94805 161 -1.1596 0.00000 162 -1.0984 0.00000 163 -0.1457 0.00000 164 0.0345 0.00000 165 0.7611 0.00000 166 0.9842 0.00000 167 1.3267 0.00000 168 1.5832 0.00000 169 1.7791 0.00000 170 1.8826 0.00000 171 2.0108 0.00000 172 2.0696 0.00000 173 2.5186 0.00000 174 2.5265 0.00000 175 2.6018 0.00000 176 2.7485 0.00000 177 2.8090 0.00000 178 2.8619 0.00000 179 3.0238 0.00000 180 3.0611 0.00000 181 3.2199 0.00000 182 3.2566 0.00000 183 3.2998 0.00000 184 3.3579 0.00000 185 3.4055 0.00000 186 3.4082 0.00000 187 3.5835 0.00000 188 3.6194 0.00000 189 3.6931 0.00000 190 3.7457 0.00000 191 3.8634 0.00000 192 3.8768 0.00000 193 4.0747 0.00000 194 4.2006 0.00000 195 4.3064 0.00000 196 4.3173 0.00000 197 4.4279 0.00000 198 4.4915 0.00000 199 4.5608 0.00000 200 4.5654 0.00000 201 4.7224 0.00000 202 4.7990 0.00000 203 4.8316 0.00000 204 4.9352 0.00000 205 4.9834 0.00000 206 5.0100 0.00000 207 5.0436 0.00000 208 5.1310 0.00000 209 5.2540 0.00000 210 5.2817 0.00000 211 5.3629 0.00000 212 5.3750 0.00000 213 5.5036 0.00000 214 5.5068 0.00000 215 5.5622 0.00000 216 5.6168 0.00000 217 5.6537 0.00000 218 5.6872 0.00000 219 5.7621 0.00000 220 5.8171 0.00000 221 5.8303 0.00000 222 5.9005 0.00000 223 5.9579 0.00000 224 5.9722 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.956 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.351 0.000 -0.001 14.570 0.000 -0.002 0.006 0.023 0.000 10.353 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 0.005 -0.040 0.022 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.022 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.010 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.010 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.23961 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78893.00240 79081.92149-85600.30786 -312.60435 556.65616 111.92803 Hartree 83704.16688 83958.51396-78004.38522 -125.25088 261.20179 90.17834 E(xc) -1470.14035 -1470.37213 -1472.97157 -1.01962 1.58059 0.18666 Local ************************159261.96525 390.03630 -745.32104 -204.40729 n-local -844.04324 -837.83496 -852.94030 -1.97471 2.00169 0.64331 augment 206.63305 210.73993 218.61030 3.07963 -4.77874 0.26772 Kinetic 6061.47214 6107.03839 6240.48076 48.03834 -70.58686 1.39645 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68562 -6.72498 -5.84944 0.02892 0.14452 -0.07385 ------------------------------------------------------------------------------------- Total 2.78928 -2.41971 -2.65942 0.33363 0.89813 0.11936 in kB 2.40772 -2.08870 -2.29562 0.28799 0.77527 0.10303 external pressure = -0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 -.650E+00 0.148E+03 -.242E+01 0.854E+00 -.149E+03 -.797E+00 -.211E+00 0.135E+01 0.762E-07 0.293E-04 0.509E-03 0.322E+01 -.650E+00 0.148E+03 -.242E+01 0.854E+00 -.149E+03 -.797E+00 -.211E+00 0.135E+01 -.856E-05 0.100E-03 0.514E-03 0.318E+01 -.255E+01 -.279E+03 -.339E+01 0.200E+01 0.278E+03 0.243E+00 0.562E+00 0.131E+01 -.199E-04 -.336E-04 0.104E-02 0.318E+01 -.255E+01 -.279E+03 -.339E+01 0.200E+01 0.278E+03 0.243E+00 0.562E+00 0.131E+01 -.200E-04 -.315E-04 0.104E-02 -.662E+01 -.116E+02 -.290E+03 0.538E+01 0.132E+02 0.284E+03 0.128E+01 -.151E+01 0.544E+01 -.457E-03 -.261E-03 0.540E-02 0.481E+01 0.622E+01 0.993E+03 -.625E+01 -.870E+01 -.100E+04 0.144E+01 0.252E+01 0.630E+01 -.400E-03 -.795E-03 0.348E-04 -.662E+01 -.116E+02 -.290E+03 0.538E+01 0.132E+02 0.284E+03 0.128E+01 -.151E+01 0.544E+01 -.454E-03 -.234E-03 0.541E-02 0.481E+01 0.622E+01 0.993E+03 -.625E+01 -.870E+01 -.100E+04 0.144E+01 0.252E+01 0.630E+01 -.418E-03 -.843E-03 0.887E-03 -.186E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.353E+02 0.209E+02 0.867E+01 0.148E-02 0.432E-03 0.589E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.153E+02 -.155E-02 -.963E-03 -.121E-02 -.186E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.353E+02 0.209E+02 0.867E+01 0.148E-02 0.413E-03 0.587E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.153E+02 -.141E-02 -.987E-03 -.143E-02 -.335E+02 -.100E+03 -.829E+03 0.371E+02 0.113E+03 0.860E+03 -.358E+01 -.129E+02 -.316E+02 0.440E-03 0.207E-04 0.603E-02 -.337E+01 0.223E+03 0.127E+04 0.389E+01 -.263E+03 -.131E+04 -.519E+00 0.396E+02 0.365E+02 0.140E-03 -.171E-02 -.821E-03 -.335E+02 -.100E+03 -.829E+03 0.371E+02 0.113E+03 0.860E+03 -.358E+01 -.129E+02 -.316E+02 0.441E-03 0.323E-04 0.603E-02 -.337E+01 0.223E+03 0.127E+04 0.389E+01 -.263E+03 -.131E+04 -.519E+00 0.396E+02 0.365E+02 0.187E-03 -.147E-02 -.807E-04 0.665E+01 -.186E+03 0.799E+02 -.831E+01 0.222E+03 -.115E+03 0.166E+01 -.365E+02 0.348E+02 -.185E-03 0.789E-03 0.647E-02 0.557E+02 0.109E+03 0.497E+03 -.610E+02 -.123E+03 -.467E+03 0.520E+01 0.138E+02 -.298E+02 -.104E-02 -.261E-03 0.262E-02 0.665E+01 -.186E+03 0.799E+02 -.831E+01 0.222E+03 -.115E+03 0.166E+01 -.365E+02 0.348E+02 -.175E-03 0.850E-03 0.644E-02 0.557E+02 0.109E+03 0.497E+03 -.610E+02 -.123E+03 -.467E+03 0.520E+01 0.138E+02 -.298E+02 -.108E-02 -.364E-03 0.315E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.505E+01 0.105E-02 0.310E-03 0.569E-02 -.243E+03 -.959E+02 0.104E+04 0.279E+03 0.115E+03 -.104E+04 -.352E+02 -.186E+02 0.699E+01 -.171E-02 -.626E-03 -.889E-03 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.505E+01 0.106E-02 0.324E-03 0.572E-02 -.243E+03 -.959E+02 0.104E+04 0.279E+03 0.115E+03 -.104E+04 -.352E+02 -.186E+02 0.699E+01 -.164E-02 -.609E-03 -.607E-03 -.198E+02 -.221E+02 0.225E+03 0.115E+02 0.233E+02 -.264E+03 0.833E+01 -.125E+01 0.387E+02 -.143E-02 -.703E-03 0.456E-02 0.238E+02 0.366E+02 0.584E+03 -.165E+02 -.474E+02 -.558E+03 -.730E+01 0.107E+02 -.265E+02 0.786E-03 0.218E-03 -.213E-03 -.198E+02 -.221E+02 0.225E+03 0.115E+02 0.233E+02 -.264E+03 0.833E+01 -.125E+01 0.387E+02 -.137E-02 -.635E-03 0.448E-02 0.238E+02 0.366E+02 0.584E+03 -.165E+02 -.474E+02 -.558E+03 -.730E+01 0.107E+02 -.265E+02 0.623E-03 0.542E-03 -.144E-03 -.341E+02 0.293E+02 0.644E+02 0.716E+02 -.404E+02 -.461E+02 -.375E+02 0.111E+02 -.183E+02 -.198E-02 0.292E-02 0.237E-02 0.515E+02 -.565E+02 0.776E+03 -.770E+02 0.671E+02 -.769E+03 0.255E+02 -.106E+02 -.792E+01 0.148E-02 0.595E-03 0.230E-02 -.341E+02 0.293E+02 0.644E+02 0.716E+02 -.404E+02 -.461E+02 -.375E+02 0.111E+02 -.183E+02 -.193E-02 0.283E-02 0.243E-02 0.515E+02 -.565E+02 0.776E+03 -.770E+02 0.671E+02 -.769E+03 0.255E+02 -.106E+02 -.792E+01 0.131E-02 0.316E-03 0.219E-02 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.397E+02 -.157E+03 0.205E+02 -.150E+02 -.285E+02 -.156E-02 -.103E-02 0.304E-02 -.529E+02 -.808E+01 0.506E+03 0.377E+02 -.701E+01 -.482E+03 0.152E+02 0.151E+02 -.247E+02 0.514E-03 -.308E-04 0.153E-02 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.397E+02 -.157E+03 0.205E+02 -.150E+02 -.285E+02 -.149E-02 -.798E-03 0.319E-02 -.529E+02 -.808E+01 0.506E+03 0.377E+02 -.701E+01 -.482E+03 0.152E+02 0.151E+02 -.247E+02 0.390E-03 -.475E-04 0.142E-02 0.721E+01 -.309E+01 -.749E+03 -.239E+02 0.455E+01 0.776E+03 0.167E+02 -.146E+01 -.271E+02 -.105E-02 0.787E-03 0.398E-02 0.843E+01 0.457E+01 -.108E+04 -.248E+02 0.154E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.491E-03 0.422E-03 0.929E-03 0.721E+01 -.309E+01 -.749E+03 -.239E+02 0.455E+01 0.776E+03 0.167E+02 -.146E+01 -.271E+02 -.104E-02 0.791E-03 0.398E-02 0.843E+01 0.457E+01 -.108E+04 -.248E+02 0.154E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.493E-03 0.424E-03 0.930E-03 0.620E+01 0.206E+01 -.811E+03 0.805E+01 0.330E+00 0.838E+03 -.143E+02 -.238E+01 -.279E+02 0.159E-02 0.677E-04 0.438E-02 -.289E+02 0.189E+02 -.105E+04 0.660E+02 -.118E+02 0.106E+04 -.370E+02 -.707E+01 -.831E+01 0.135E-02 0.243E-02 0.200E-02 0.620E+01 0.206E+01 -.811E+03 0.805E+01 0.330E+00 0.838E+03 -.143E+02 -.238E+01 -.279E+02 0.160E-02 0.634E-04 0.439E-02 -.289E+02 0.189E+02 -.105E+04 0.660E+02 -.118E+02 0.106E+04 -.370E+02 -.707E+01 -.831E+01 0.135E-02 0.242E-02 0.199E-02 -.133E+02 -.428E+02 -.109E+04 0.276E+02 0.513E+02 0.105E+04 -.143E+02 -.850E+01 0.378E+02 0.522E-03 -.714E-03 0.444E-03 0.798E+01 -.419E+01 -.429E+03 -.739E+01 0.144E+02 0.455E+03 -.591E+00 -.102E+02 -.265E+02 0.124E-02 0.134E-02 0.536E-02 -.133E+02 -.428E+02 -.109E+04 0.276E+02 0.513E+02 0.105E+04 -.143E+02 -.850E+01 0.378E+02 0.523E-03 -.716E-03 0.445E-03 0.798E+01 -.419E+01 -.429E+03 -.739E+01 0.144E+02 0.455E+03 -.591E+00 -.102E+02 -.265E+02 0.125E-02 0.133E-02 0.535E-02 0.150E+02 -.431E+02 -.297E+02 -.175E+02 0.485E+02 0.355E+02 0.253E+01 -.540E+01 -.572E+01 -.146E-04 -.366E-04 0.712E-03 0.313E+01 0.164E+02 0.173E+03 -.131E+01 -.194E+02 -.177E+03 -.182E+01 0.304E+01 0.481E+01 -.133E-03 0.111E-03 0.225E-03 0.150E+02 -.431E+02 -.297E+02 -.175E+02 0.485E+02 0.355E+02 0.253E+01 -.540E+01 -.572E+01 -.104E-04 -.343E-04 0.700E-03 0.313E+01 0.164E+02 0.173E+03 -.131E+01 -.194E+02 -.177E+03 -.182E+01 0.304E+01 0.481E+01 -.139E-03 0.126E-03 0.188E-03 -.463E+02 0.326E+02 -.242E+01 0.519E+02 -.374E+02 0.575E+01 -.567E+01 0.488E+01 -.331E+01 -.301E-04 -.610E-05 0.660E-03 0.381E+02 -.221E+02 0.129E+03 -.431E+02 0.271E+02 -.131E+03 0.496E+01 -.498E+01 0.190E+01 -.625E-05 -.170E-04 0.107E-03 -.463E+02 0.326E+02 -.242E+01 0.519E+02 -.374E+02 0.575E+01 -.567E+01 0.488E+01 -.331E+01 -.189E-04 0.891E-05 0.646E-03 0.381E+02 -.221E+02 0.129E+03 -.431E+02 0.271E+02 -.131E+03 0.496E+01 -.498E+01 0.190E+01 -.666E-04 0.823E-04 0.115E-03 0.525E+02 0.480E+02 0.564E+02 -.582E+02 -.531E+02 -.597E+02 0.569E+01 0.509E+01 0.327E+01 -.920E-04 0.155E-03 0.435E-03 -.371E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.633E+01 -.358E+01 -.662E+00 0.787E-04 0.600E-04 0.155E-03 0.525E+02 0.480E+02 0.564E+02 -.582E+02 -.531E+02 -.597E+02 0.569E+01 0.509E+01 0.327E+01 -.794E-04 0.128E-03 0.444E-03 -.371E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.633E+01 -.358E+01 -.662E+00 0.103E-05 -.246E-05 0.132E-03 0.341E+02 -.624E+02 0.144E+02 -.375E+02 0.700E+02 -.144E+02 0.336E+01 -.751E+01 -.108E-01 -.749E-05 -.367E-04 0.550E-03 -.117E+02 0.264E+02 0.192E+03 0.125E+02 -.322E+02 -.197E+03 -.848E+00 0.585E+01 0.454E+01 0.636E-04 0.293E-03 0.385E-04 0.341E+02 -.624E+02 0.144E+02 -.375E+02 0.700E+02 -.144E+02 0.336E+01 -.751E+01 -.108E-01 0.467E-05 -.466E-04 0.574E-03 -.117E+02 0.264E+02 0.192E+03 0.125E+02 -.322E+02 -.197E+03 -.848E+00 0.585E+01 0.454E+01 0.423E-04 0.257E-03 0.412E-04 -.674E+02 -.819E+01 0.651E+02 0.750E+02 0.815E+01 -.673E+02 -.757E+01 0.267E-01 0.221E+01 0.993E-04 -.873E-04 0.357E-03 -.244E+01 -.288E+01 0.159E+03 -.462E+00 0.341E+01 -.164E+03 0.292E+01 -.513E+00 0.460E+01 0.229E-03 -.917E-04 0.351E-03 -.674E+02 -.819E+01 0.651E+02 0.750E+02 0.815E+01 -.673E+02 -.757E+01 0.267E-01 0.221E+01 0.115E-03 -.506E-04 0.387E-03 -.244E+01 -.288E+01 0.159E+03 -.462E+00 0.341E+01 -.164E+03 0.292E+01 -.513E+00 0.460E+01 0.225E-03 -.107E-03 0.387E-03 0.306E+02 0.334E+02 0.827E+02 -.330E+02 -.379E+02 -.868E+02 0.242E+01 0.442E+01 0.401E+01 -.106E-03 -.224E-03 0.214E-03 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.425E+02 -.109E+03 -.682E+01 -.419E+01 0.122E+01 -.342E-04 -.434E-04 0.198E-03 0.306E+02 0.334E+02 0.827E+02 -.330E+02 -.379E+02 -.868E+02 0.242E+01 0.442E+01 0.401E+01 -.981E-04 -.155E-03 0.278E-03 -.611E+02 -.383E+02 0.108E+03 0.679E+02 0.425E+02 -.109E+03 -.682E+01 -.419E+01 0.122E+01 -.408E-04 -.655E-04 0.190E-03 0.499E+01 -.170E+02 -.456E+02 -.627E+01 0.210E+02 0.403E+02 0.130E+01 -.397E+01 0.527E+01 -.430E-04 -.175E-04 0.862E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.184E+01 0.623E-05 0.116E-03 0.384E-03 0.499E+01 -.170E+02 -.456E+02 -.627E+01 0.210E+02 0.403E+02 0.130E+01 -.397E+01 0.527E+01 -.423E-04 -.172E-04 0.860E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.184E+01 0.644E-05 0.117E-03 0.385E-03 -.486E+02 0.146E+02 -.971E+02 0.546E+02 -.185E+02 0.954E+02 -.601E+01 0.387E+01 0.167E+01 -.254E-05 -.257E-04 0.703E-03 -.489E+02 -.145E+02 -.139E+03 0.546E+02 0.165E+02 0.135E+03 -.577E+01 -.202E+01 0.378E+01 -.115E-03 -.421E-04 0.493E-03 -.486E+02 0.146E+02 -.971E+02 0.546E+02 -.185E+02 0.954E+02 -.601E+01 0.387E+01 0.167E+01 -.199E-05 -.243E-04 0.701E-03 -.489E+02 -.145E+02 -.139E+03 0.546E+02 0.165E+02 0.135E+03 -.577E+01 -.202E+01 0.378E+01 -.115E-03 -.412E-04 0.493E-03 0.421E+02 0.190E+02 -.112E+03 -.477E+02 -.229E+02 0.110E+03 0.554E+01 0.394E+01 0.152E+01 -.136E-04 -.826E-04 0.715E-03 0.716E+02 -.292E+02 -.210E+03 -.789E+02 0.323E+02 0.213E+03 0.725E+01 -.311E+01 -.285E+01 0.121E-03 0.103E-03 0.200E-03 0.421E+02 0.190E+02 -.112E+03 -.477E+02 -.229E+02 0.110E+03 0.554E+01 0.394E+01 0.152E+01 -.132E-04 -.839E-04 0.716E-03 0.716E+02 -.292E+02 -.210E+03 -.789E+02 0.323E+02 0.213E+03 0.725E+01 -.311E+01 -.285E+01 0.121E-03 0.103E-03 0.200E-03 -.334E+01 -.178E+02 -.514E+02 0.444E+01 0.218E+02 0.459E+02 -.110E+01 -.404E+01 0.547E+01 0.862E-04 0.503E-04 0.807E-03 0.715E+01 0.490E+02 -.131E+03 -.893E+01 -.549E+02 0.127E+03 0.178E+01 0.593E+01 0.387E+01 0.304E-04 0.469E-04 0.347E-03 -.334E+01 -.178E+02 -.514E+02 0.444E+01 0.218E+02 0.459E+02 -.110E+01 -.404E+01 0.547E+01 0.868E-04 0.498E-04 0.809E-03 0.715E+01 0.490E+02 -.131E+03 -.893E+01 -.549E+02 0.127E+03 0.178E+01 0.593E+01 0.387E+01 0.307E-04 0.466E-04 0.346E-03 0.624E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.226E+03 0.616E+01 -.425E+01 -.381E+01 0.250E-04 -.124E-03 -.577E-04 0.384E+02 0.568E+01 -.576E+01 -.450E+02 -.669E+01 0.131E+01 0.656E+01 0.998E+00 0.441E+01 -.122E-04 -.113E-04 0.889E-03 0.624E+02 -.442E+02 -.223E+03 -.685E+02 0.485E+02 0.226E+03 0.616E+01 -.425E+01 -.381E+01 0.250E-04 -.124E-03 -.575E-04 0.384E+02 0.568E+01 -.576E+01 -.450E+02 -.669E+01 0.131E+01 0.656E+01 0.998E+00 0.441E+01 -.110E-04 -.158E-04 0.885E-03 -.364E+02 0.489E+02 -.239E+03 0.400E+02 -.543E+02 0.244E+03 -.363E+01 0.543E+01 -.530E+01 -.585E-04 0.367E-04 -.169E-03 -.324E+02 0.190E+02 -.114E+02 0.387E+02 -.215E+02 0.756E+01 -.631E+01 0.237E+01 0.380E+01 0.452E-04 0.379E-04 0.900E-03 -.364E+02 0.489E+02 -.239E+03 0.400E+02 -.543E+02 0.244E+03 -.363E+01 0.543E+01 -.530E+01 -.585E-04 0.369E-04 -.169E-03 -.324E+02 0.190E+02 -.114E+02 0.387E+02 -.215E+02 0.756E+01 -.631E+01 0.237E+01 0.380E+01 0.457E-04 0.419E-04 0.905E-03 ----------------------------------------------------------------------------------------------- 0.190E+02 0.463E+02 0.100E+03 -.341E-12 0.377E-12 -.376E-11 -.190E+02 -.463E+02 -.100E+03 -.506E-03 0.732E-02 0.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14310 -0.10711 15.12638 0.019119 -0.002113 -0.008611 3.46213 4.84319 15.12638 0.019119 -0.002113 -0.008611 6.90593 9.11549 21.19187 0.028732 -0.004619 0.012249 3.30070 4.16519 21.19187 0.028732 -0.004619 0.012249 3.16211 8.14327 18.87783 0.052903 0.043485 -0.059882 3.84362 1.62894 12.60457 -0.006138 0.038085 0.029908 6.76734 3.19297 18.87783 0.052903 0.043485 -0.059882 0.23839 6.57923 12.60457 -0.006138 0.038085 0.029908 0.80860 2.38920 18.71079 -0.054585 0.027294 0.029077 6.38593 7.58386 12.38691 -0.008466 -0.018355 -0.013693 4.41383 7.33950 18.71079 -0.054585 0.027294 0.029077 2.78069 2.63356 12.38691 -0.008466 -0.018355 -0.013693 3.23121 8.79629 20.28680 -0.005832 -0.003615 0.015118 3.85632 0.54934 11.65097 -0.000874 -0.050407 -0.013885 6.83645 3.84600 20.28680 -0.005832 -0.003615 0.015118 0.25109 5.49963 11.65097 -0.000874 -0.050407 -0.013885 3.05078 9.18882 17.88652 0.001728 -0.019056 0.050151 3.61926 1.02291 14.04046 -0.019055 -0.015730 -0.022729 6.65602 4.23852 17.88652 0.001728 -0.019056 0.050151 0.01402 5.97320 14.04046 -0.019055 -0.015730 -0.022729 2.00404 7.21130 18.89651 -0.004516 -0.018354 0.015551 5.17762 2.33894 12.69526 0.025826 0.007220 -0.000499 5.60928 2.26101 18.89651 -0.004516 -0.018354 0.015551 1.57239 7.28924 12.69526 0.025826 0.007220 -0.000499 1.26602 0.75909 16.41414 0.006200 -0.012590 -0.003195 5.38749 8.89234 14.31479 -0.009094 -0.026619 0.008850 4.87126 5.70938 16.41414 0.006200 -0.012590 -0.003195 1.78226 3.94205 14.31479 -0.009094 -0.026619 0.008850 2.04543 5.00966 16.80912 -0.001258 0.018334 0.017303 4.85907 4.75218 13.73570 -0.004707 -0.027927 -0.011335 5.65067 0.05936 16.80912 -0.001258 0.018334 0.017303 1.25384 9.70247 13.73570 -0.004707 -0.027927 -0.011335 0.53391 7.80715 15.84205 0.000704 0.005220 -0.009370 6.61998 1.92784 14.72471 0.003247 -0.011740 0.014375 4.13915 2.85685 15.84205 0.000704 0.005220 -0.009370 3.01474 6.87813 14.72471 0.003247 -0.011740 0.014375 1.16964 0.61394 20.57307 0.032886 -0.012473 0.027388 1.31035 7.94248 21.92682 -0.000590 0.006754 -0.029955 4.77487 5.56423 20.57307 0.032886 -0.012473 0.027388 4.91559 2.99219 21.92682 -0.000590 0.006754 -0.029955 1.68950 5.41601 20.77980 0.009400 0.001625 -0.005283 2.01142 2.72996 22.07383 -0.002058 0.009403 -0.002503 5.29473 0.46571 20.77980 0.009400 0.001625 -0.005283 5.61666 7.68025 22.07383 -0.002058 0.009403 -0.002503 3.41808 5.05758 23.14508 -0.010634 0.027138 0.007977 3.23721 3.24107 19.43283 0.005552 0.000313 -0.003374 7.02332 0.10728 23.14508 -0.010634 0.027138 0.007977 6.84244 8.19136 19.43283 0.005552 0.000313 -0.003374 0.97663 1.38230 17.10643 0.028790 -0.006056 0.017936 5.70973 8.37120 13.47943 0.006590 -0.005161 -0.022077 4.58187 6.33260 17.10643 0.028790 -0.006056 0.017936 2.10449 3.42091 13.47943 0.006590 -0.005161 -0.022077 1.93762 0.18363 16.83413 -0.027143 0.012218 0.000040 4.71088 9.58103 14.04198 -0.022481 0.021535 -0.008773 5.54286 5.13393 16.83413 -0.027143 0.012218 0.000040 1.10564 4.63074 14.04198 -0.022481 0.021535 -0.008773 1.36086 4.42766 16.42308 -0.013145 -0.011364 -0.002499 5.73347 5.22934 13.82175 -0.001880 -0.014946 0.001900 4.96610 9.37795 16.42308 -0.013145 -0.011364 -0.002499 2.12823 0.27905 13.82175 -0.001880 -0.014946 0.001900 1.62778 5.89569 16.79965 -0.001058 0.030202 -0.006134 4.98811 3.96216 13.13890 0.000071 0.012822 0.018394 5.23302 0.94539 16.79965 -0.001058 0.030202 -0.006134 1.38287 8.91246 13.13890 0.000071 0.012822 0.018394 1.48192 7.80025 15.56088 0.008710 0.005924 0.012375 6.06083 2.04154 13.84384 -0.000934 0.005668 -0.005844 5.08715 2.84995 15.56088 0.008710 0.005924 0.012375 2.45559 6.99183 13.84384 -0.000934 0.005668 -0.005844 0.17049 7.10369 15.18680 -0.000237 -0.000698 -0.004306 0.23506 2.43729 14.56756 0.004457 0.009482 -0.014240 3.77573 2.15339 15.18680 -0.000237 -0.000698 -0.004306 3.84030 7.38758 14.56756 0.004457 0.009482 -0.014240 0.98058 1.21272 19.77290 0.009252 0.007765 -0.018052 1.21272 6.98819 21.68150 0.005148 -0.014287 0.011292 4.58581 6.16302 19.77290 0.009252 0.007765 -0.018052 4.81796 2.03789 21.68150 0.005148 -0.014287 0.011292 1.98668 0.08558 20.33508 -0.004700 0.026914 0.013465 2.11344 8.21259 21.38520 -0.018723 -0.000725 0.020233 5.59191 5.03587 20.33508 -0.004700 0.026914 0.013465 5.71867 3.26230 21.38520 -0.018723 -0.000725 0.020233 0.88825 4.84633 20.54634 0.008212 -0.010788 -0.019012 1.16533 3.08288 22.39490 -0.052904 0.015183 0.009926 4.49348 -0.10397 20.54634 0.008212 -0.010788 -0.019012 4.77056 8.03318 22.39490 -0.052904 0.015183 0.009926 1.84543 6.01071 19.97288 0.009270 0.005486 0.014391 1.74658 1.92299 21.53931 0.011433 -0.014654 -0.020714 5.45066 1.06041 19.97288 0.009270 0.005486 0.014391 5.35182 6.87329 21.53931 0.011433 -0.014654 -0.020714 2.70515 5.53148 23.60726 -0.002728 -0.004906 -0.027267 2.43045 3.11154 18.88133 0.004196 -0.000763 -0.008675 6.31039 0.58119 23.60726 -0.002728 -0.004906 -0.027267 6.03568 8.06183 18.88133 0.004196 -0.000763 -0.008675 0.21112 -0.51317 23.78136 0.013968 -0.008576 0.006611 0.43601 7.88490 18.94124 -0.022656 -0.021548 -0.012603 3.81635 4.43712 23.78136 0.013968 -0.008576 0.006611 4.04125 2.93461 18.94124 -0.022656 -0.021548 -0.012603 ----------------------------------------------------------------------------------- total drift: 0.000737 -0.002404 -0.001046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5966696276 eV energy without entropy= -504.5835114034 energy(sigma->0) = -504.59009052 d Force = 0.4305236E-03[-0.175E-05, 0.863E-03] d Energy = 0.4408752E-03-0.104E-04 d Force =-0.6636385E+01[-0.663E+01,-0.665E+01] d Ewald =-0.6636384E+01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1592651E-02 (-0.6553110E-01) number of electron 320.0000005 magnetization augmentation part 24.2860376 magnetization free energy = -0.499355472424E+03 energy without entropy= -0.499342193137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1309718E-02 (-0.1460636E-02) number of electron 320.0000005 magnetization augmentation part 24.2892707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.499356782142E+03 energy without entropy= -0.499344489873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9653795E-04 (-0.4345640E-04) number of electron 320.0000005 magnetization augmentation part 24.2797134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 1.0502 0.4158 free energy = -0.499356878680E+03 energy without entropy= -0.499341618788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1089260E-03 (-0.2483883E-04) number of electron 320.0000005 magnetization augmentation part 24.2918471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 1.7613 1.0004 0.2146 free energy = -0.499356769754E+03 energy without entropy= -0.499345442538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1065143E-03 (-0.1275657E-04) number of electron 320.0000005 magnetization augmentation part 24.2873429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 2.2435 0.9927 0.9927 0.2156 free energy = -0.499356663240E+03 energy without entropy= -0.499343763129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4729947E-05 (-0.7127574E-05) number of electron 320.0000005 magnetization augmentation part 24.2873429 magnetization free energy = -0.499356667970E+03 energy without entropy= -0.499343679497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5275 2 -41.5275 3 -44.5292 4 -44.5292 5 -99.8470 6 -95.9999 7 -99.8470 8 -95.9990 9 -79.6351 10 -75.6911 11 -79.6351 12 -75.6930 13 -79.8528 14 -75.2944 15 -79.8528 16 -75.2917 17 -79.1776 18 -76.1433 19 -79.1776 20 -76.1431 21 -79.5280 22 -75.9287 23 -79.5280 24 -75.9268 25 -78.3535 26 -77.0378 27 -78.3535 28 -77.0378 29 -78.5899 30 -76.5396 31 -78.5899 32 -76.5394 33 -77.4912 34 -77.3434 35 -77.4912 36 -77.3434 37 -80.5671 38 -80.5694 39 -80.5671 40 -80.5694 41 -80.4619 42 -80.8410 43 -80.4619 44 -80.8410 45 -81.7273 46 -79.8016 47 -81.7273 48 -79.8016 49 -42.2822 50 -39.4979 51 -42.2822 52 -39.4982 53 -42.0890 54 -40.2302 55 -42.0890 56 -40.2302 57 -42.3349 58 -39.7885 59 -42.3349 60 -39.7886 61 -42.3013 62 -39.7236 63 -42.3013 64 -39.7233 65 -41.1980 66 -39.6091 67 -41.1980 68 -39.6088 69 -40.1707 70 -41.0984 71 -40.1707 72 -41.0983 73 -43.3641 74 -44.1043 75 -43.3641 76 -44.1043 77 -43.8340 78 -43.7724 79 -43.8340 80 -43.7724 81 -43.4997 82 -44.9465 83 -43.4997 84 -44.9465 85 -43.3884 86 -43.8393 87 -43.3884 88 -43.8393 89 -45.5995 90 -43.1882 91 -45.5995 92 -43.1882 93 -45.4733 94 -43.0690 95 -45.4733 96 -43.0690 E-fermi : -1.8187 XC(G=0): -4.3142 alpha+bet : -3.1374 Fermi energy: -1.8186784757 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2862 2.00000 2 -28.2692 2.00000 3 -26.4047 2.00000 4 -26.3977 2.00000 5 -25.6292 2.00000 6 -25.5909 2.00000 7 -25.3595 2.00000 8 -25.3378 2.00000 9 -25.2147 2.00000 10 -25.0527 2.00000 11 -24.9109 2.00000 12 -24.9097 2.00000 13 -24.4652 2.00000 14 -24.4600 2.00000 15 -24.4148 2.00000 16 -24.3944 2.00000 17 -24.1319 2.00000 18 -24.1278 2.00000 19 -24.1060 2.00000 20 -24.0952 2.00000 21 -23.9386 2.00000 22 -23.8207 2.00000 23 -23.3466 2.00000 24 -23.3326 2.00000 25 -23.1026 2.00000 26 -23.0886 2.00000 27 -22.1670 2.00000 28 -22.1626 2.00000 29 -21.8113 2.00000 30 -21.8099 2.00000 31 -21.5767 2.00000 32 -21.4907 2.00000 33 -21.2209 2.00000 34 -21.1264 2.00000 35 -20.3322 2.00000 36 -20.2913 2.00000 37 -20.2611 2.00000 38 -20.2272 2.00000 39 -20.0983 2.00000 40 -20.0130 2.00000 41 -14.6274 2.00000 42 -14.3026 2.00000 43 -14.2859 2.00000 44 -14.1969 2.00000 45 -13.6385 2.00000 46 -13.4778 2.00000 47 -13.2810 2.00000 48 -13.2133 2.00000 49 -13.1425 2.00000 50 -12.8116 2.00000 51 -12.7788 2.00000 52 -12.6552 2.00000 53 -12.5583 2.00000 54 -12.4940 2.00000 55 -11.8706 2.00000 56 -11.7067 2.00000 57 -11.5414 2.00000 58 -11.4494 2.00000 59 -11.3830 2.00000 60 -11.3324 2.00000 61 -11.2852 2.00000 62 -11.1262 2.00000 63 -11.0461 2.00000 64 -10.9755 2.00000 65 -10.8150 2.00000 66 -10.7660 2.00000 67 -10.6068 2.00000 68 -10.5779 2.00000 69 -10.4436 2.00000 70 -10.3321 2.00000 71 -10.2000 2.00000 72 -10.0643 2.00000 73 -10.0081 2.00000 74 -9.9663 2.00000 75 -9.9353 2.00000 76 -9.9101 2.00000 77 -9.8623 2.00000 78 -9.7521 2.00000 79 -9.6500 2.00000 80 -9.5808 2.00000 81 -9.5686 2.00000 82 -9.4881 2.00000 83 -9.4362 2.00000 84 -9.3867 2.00000 85 -9.1458 2.00000 86 -8.6743 2.00000 87 -8.6596 2.00000 88 -8.4948 2.00000 89 -8.4823 2.00000 90 -8.3744 2.00000 91 -8.3138 2.00000 92 -8.2769 2.00000 93 -8.2274 2.00000 94 -8.1837 2.00000 95 -8.1319 2.00000 96 -8.1154 2.00000 97 -7.9826 2.00000 98 -7.9821 2.00000 99 -7.8874 2.00000 100 -7.8088 2.00000 101 -7.7801 2.00000 102 -7.7521 2.00000 103 -7.7146 2.00000 104 -7.7127 2.00000 105 -7.6463 2.00000 106 -7.6362 2.00000 107 -7.6261 2.00000 108 -7.5670 2.00000 109 -7.5414 2.00000 110 -7.5006 2.00000 111 -7.4896 2.00000 112 -7.4517 2.00000 113 -7.4331 2.00000 114 -7.2243 2.00000 115 -7.0912 2.00000 116 -6.9344 2.00000 117 -6.7677 2.00000 118 -6.7395 2.00000 119 -6.7000 2.00000 120 -6.6691 2.00000 121 -6.6256 2.00000 122 -6.5936 2.00000 123 -6.4998 2.00000 124 -6.4185 2.00000 125 -6.2533 2.00000 126 -6.0882 2.00000 127 -6.0114 2.00000 128 -5.9758 2.00000 129 -5.9034 2.00000 130 -5.9022 2.00000 131 -5.8576 2.00000 132 -5.7835 2.00000 133 -5.4009 2.00000 134 -5.3253 2.00000 135 -5.2416 2.00000 136 -5.2005 2.00000 137 -4.9956 2.00000 138 -4.9371 2.00000 139 -4.8585 2.00000 140 -4.7179 2.00000 141 -4.5325 2.00000 142 -4.4383 2.00000 143 -4.3891 2.00000 144 -4.2877 2.00000 145 -4.2154 2.00000 146 -4.1524 2.00000 147 -3.9170 2.00000 148 -3.8878 2.00000 149 -3.7674 2.00000 150 -3.7594 2.00000 151 -3.6641 2.00000 152 -3.6615 2.00000 153 -3.4596 2.00000 154 -3.3858 2.00000 155 -2.4609 2.00000 156 -2.3848 2.00000 157 -2.2026 2.00000 158 -2.1105 2.00000 159 -1.9004 1.97914 160 -1.8681 1.83756 161 -1.8034 0.66488 162 -0.5841 0.00000 163 -0.0723 0.00000 164 -0.0436 0.00000 165 0.6383 0.00000 166 1.0129 0.00000 167 1.4523 0.00000 168 1.5612 0.00000 169 1.7466 0.00000 170 1.8565 0.00000 171 2.0405 0.00000 172 2.1776 0.00000 173 2.4311 0.00000 174 2.4728 0.00000 175 2.6667 0.00000 176 2.6948 0.00000 177 2.8085 0.00000 178 2.8999 0.00000 179 2.9769 0.00000 180 3.0728 0.00000 181 3.0854 0.00000 182 3.1924 0.00000 183 3.1956 0.00000 184 3.3252 0.00000 185 3.3701 0.00000 186 3.4891 0.00000 187 3.5225 0.00000 188 3.6332 0.00000 189 3.6354 0.00000 190 3.7971 0.00000 191 3.8097 0.00000 192 4.0073 0.00000 193 4.0391 0.00000 194 4.1590 0.00000 195 4.1974 0.00000 196 4.2455 0.00000 197 4.3199 0.00000 198 4.3733 0.00000 199 4.5069 0.00000 200 4.5672 0.00000 201 4.6097 0.00000 202 4.7186 0.00000 203 4.9179 0.00000 204 4.9249 0.00000 205 4.9917 0.00000 206 5.0588 0.00000 207 5.1192 0.00000 208 5.2402 0.00000 209 5.3363 0.00000 210 5.3382 0.00000 211 5.3973 0.00000 212 5.4193 0.00000 213 5.4707 0.00000 214 5.6110 0.00000 215 5.6196 0.00000 216 5.6541 0.00000 217 5.7156 0.00000 218 5.7270 0.00000 219 5.7801 0.00000 220 5.8632 0.00000 221 5.8807 0.00000 222 5.9461 0.00000 223 5.9680 0.00000 224 6.0346 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2798 2.00000 2 -28.2712 2.00000 3 -26.4028 2.00000 4 -26.3993 2.00000 5 -25.6198 2.00000 6 -25.6006 2.00000 7 -25.3568 2.00000 8 -25.3461 2.00000 9 -25.1754 2.00000 10 -25.0903 2.00000 11 -24.9259 2.00000 12 -24.9252 2.00000 13 -24.5174 2.00000 14 -24.5089 2.00000 15 -24.4090 2.00000 16 -24.3987 2.00000 17 -24.1760 2.00000 18 -24.1693 2.00000 19 -24.0150 2.00000 20 -23.9885 2.00000 21 -23.8950 2.00000 22 -23.8216 2.00000 23 -23.3466 2.00000 24 -23.3396 2.00000 25 -23.0975 2.00000 26 -23.0902 2.00000 27 -22.1634 2.00000 28 -22.1609 2.00000 29 -21.8373 2.00000 30 -21.8359 2.00000 31 -21.5341 2.00000 32 -21.4901 2.00000 33 -21.1925 2.00000 34 -21.1482 2.00000 35 -20.3145 2.00000 36 -20.2912 2.00000 37 -20.2695 2.00000 38 -20.2553 2.00000 39 -20.0694 2.00000 40 -20.0272 2.00000 41 -14.6068 2.00000 42 -14.4241 2.00000 43 -14.2964 2.00000 44 -14.2895 2.00000 45 -13.6305 2.00000 46 -13.5369 2.00000 47 -13.2830 2.00000 48 -13.2322 2.00000 49 -12.9689 2.00000 50 -12.9678 2.00000 51 -12.8778 2.00000 52 -12.7558 2.00000 53 -12.5020 2.00000 54 -12.3457 2.00000 55 -11.8250 2.00000 56 -11.7826 2.00000 57 -11.4800 2.00000 58 -11.4480 2.00000 59 -11.2455 2.00000 60 -11.2146 2.00000 61 -11.1516 2.00000 62 -11.0957 2.00000 63 -10.9985 2.00000 64 -10.9327 2.00000 65 -10.8081 2.00000 66 -10.7116 2.00000 67 -10.6647 2.00000 68 -10.5926 2.00000 69 -10.4764 2.00000 70 -10.4086 2.00000 71 -10.1409 2.00000 72 -10.0329 2.00000 73 -9.9934 2.00000 74 -9.9536 2.00000 75 -9.9284 2.00000 76 -9.8974 2.00000 77 -9.7967 2.00000 78 -9.7753 2.00000 79 -9.7136 2.00000 80 -9.6684 2.00000 81 -9.5354 2.00000 82 -9.4504 2.00000 83 -9.4446 2.00000 84 -9.3537 2.00000 85 -9.1080 2.00000 86 -8.8225 2.00000 87 -8.6347 2.00000 88 -8.5159 2.00000 89 -8.4783 2.00000 90 -8.3968 2.00000 91 -8.3354 2.00000 92 -8.3089 2.00000 93 -8.1886 2.00000 94 -8.1738 2.00000 95 -8.0834 2.00000 96 -8.0651 2.00000 97 -7.9557 2.00000 98 -7.9519 2.00000 99 -7.9410 2.00000 100 -7.9096 2.00000 101 -7.8414 2.00000 102 -7.8173 2.00000 103 -7.7652 2.00000 104 -7.7281 2.00000 105 -7.6970 2.00000 106 -7.6022 2.00000 107 -7.6014 2.00000 108 -7.5529 2.00000 109 -7.5319 2.00000 110 -7.5196 2.00000 111 -7.4594 2.00000 112 -7.4570 2.00000 113 -7.3914 2.00000 114 -7.3398 2.00000 115 -7.0033 2.00000 116 -6.9702 2.00000 117 -6.7685 2.00000 118 -6.7484 2.00000 119 -6.6774 2.00000 120 -6.6443 2.00000 121 -6.6416 2.00000 122 -6.6136 2.00000 123 -6.3768 2.00000 124 -6.3747 2.00000 125 -6.2237 2.00000 126 -6.1320 2.00000 127 -6.1015 2.00000 128 -6.0616 2.00000 129 -5.9022 2.00000 130 -5.8974 2.00000 131 -5.8832 2.00000 132 -5.8780 2.00000 133 -5.4329 2.00000 134 -5.3785 2.00000 135 -5.2224 2.00000 136 -5.1875 2.00000 137 -4.9797 2.00000 138 -4.9550 2.00000 139 -4.8473 2.00000 140 -4.7802 2.00000 141 -4.5005 2.00000 142 -4.4656 2.00000 143 -4.3313 2.00000 144 -4.2853 2.00000 145 -4.2255 2.00000 146 -4.2125 2.00000 147 -3.9103 2.00000 148 -3.9092 2.00000 149 -3.7559 2.00000 150 -3.7391 2.00000 151 -3.6792 2.00000 152 -3.6740 2.00000 153 -3.4317 2.00000 154 -3.3935 2.00000 155 -2.4328 2.00000 156 -2.3957 2.00000 157 -2.1760 2.00000 158 -2.1308 2.00000 159 -1.8986 1.97622 160 -1.8825 1.92913 161 -1.4617 0.00000 162 -0.7106 0.00000 163 -0.0277 0.00000 164 0.2282 0.00000 165 0.4275 0.00000 166 0.9106 0.00000 167 1.1268 0.00000 168 1.5100 0.00000 169 1.5944 0.00000 170 1.8384 0.00000 171 2.1439 0.00000 172 2.3315 0.00000 173 2.4140 0.00000 174 2.5281 0.00000 175 2.6584 0.00000 176 2.7268 0.00000 177 2.8279 0.00000 178 2.9026 0.00000 179 3.1066 0.00000 180 3.1574 0.00000 181 3.2438 0.00000 182 3.3031 0.00000 183 3.3373 0.00000 184 3.3545 0.00000 185 3.3819 0.00000 186 3.4119 0.00000 187 3.5454 0.00000 188 3.6600 0.00000 189 3.7933 0.00000 190 3.8407 0.00000 191 3.8492 0.00000 192 3.9338 0.00000 193 4.0476 0.00000 194 4.1142 0.00000 195 4.1470 0.00000 196 4.3577 0.00000 197 4.4789 0.00000 198 4.4934 0.00000 199 4.5456 0.00000 200 4.6024 0.00000 201 4.6713 0.00000 202 4.7458 0.00000 203 4.7964 0.00000 204 4.8397 0.00000 205 4.8694 0.00000 206 5.0188 0.00000 207 5.0389 0.00000 208 5.1712 0.00000 209 5.1797 0.00000 210 5.2874 0.00000 211 5.3920 0.00000 212 5.4129 0.00000 213 5.4710 0.00000 214 5.4987 0.00000 215 5.5817 0.00000 216 5.6013 0.00000 217 5.6763 0.00000 218 5.7973 0.00000 219 5.8128 0.00000 220 5.8306 0.00000 221 5.9179 0.00000 222 5.9265 0.00000 223 5.9984 0.00000 224 6.1036 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2777 2.00000 2 -28.2777 2.00000 3 -26.4012 2.00000 4 -26.4012 2.00000 5 -25.6074 2.00000 6 -25.6074 2.00000 7 -25.3752 2.00000 8 -25.3752 2.00000 9 -25.0891 2.00000 10 -25.0891 2.00000 11 -24.9340 2.00000 12 -24.9340 2.00000 13 -24.4630 2.00000 14 -24.4630 2.00000 15 -24.4053 2.00000 16 -24.4041 2.00000 17 -24.1313 2.00000 18 -24.1313 2.00000 19 -24.1027 2.00000 20 -24.1027 2.00000 21 -23.8720 2.00000 22 -23.8720 2.00000 23 -23.3398 2.00000 24 -23.3398 2.00000 25 -23.0963 2.00000 26 -23.0963 2.00000 27 -22.1650 2.00000 28 -22.1650 2.00000 29 -21.8114 2.00000 30 -21.8113 2.00000 31 -21.5323 2.00000 32 -21.5322 2.00000 33 -21.1775 2.00000 34 -21.1774 2.00000 35 -20.3084 2.00000 36 -20.3068 2.00000 37 -20.2450 2.00000 38 -20.2437 2.00000 39 -20.0564 2.00000 40 -20.0560 2.00000 41 -14.4687 2.00000 42 -14.4687 2.00000 43 -14.2935 2.00000 44 -14.2935 2.00000 45 -13.3817 2.00000 46 -13.3817 2.00000 47 -13.3192 2.00000 48 -13.3192 2.00000 49 -13.0209 2.00000 50 -13.0209 2.00000 51 -12.7260 2.00000 52 -12.7260 2.00000 53 -12.5878 2.00000 54 -12.5878 2.00000 55 -11.6781 2.00000 56 -11.6781 2.00000 57 -11.5202 2.00000 58 -11.5202 2.00000 59 -11.3323 2.00000 60 -11.3323 2.00000 61 -11.2222 2.00000 62 -11.2222 2.00000 63 -11.0062 2.00000 64 -11.0062 2.00000 65 -10.7618 2.00000 66 -10.7612 2.00000 67 -10.6185 2.00000 68 -10.6185 2.00000 69 -10.5397 2.00000 70 -10.5396 2.00000 71 -10.0873 2.00000 72 -10.0873 2.00000 73 -9.9814 2.00000 74 -9.9813 2.00000 75 -9.8842 2.00000 76 -9.8842 2.00000 77 -9.6775 2.00000 78 -9.6774 2.00000 79 -9.6383 2.00000 80 -9.6382 2.00000 81 -9.5726 2.00000 82 -9.5726 2.00000 83 -9.4624 2.00000 84 -9.4623 2.00000 85 -8.9597 2.00000 86 -8.9595 2.00000 87 -8.5305 2.00000 88 -8.5305 2.00000 89 -8.4092 2.00000 90 -8.4092 2.00000 91 -8.2933 2.00000 92 -8.2932 2.00000 93 -8.2464 2.00000 94 -8.2464 2.00000 95 -8.0825 2.00000 96 -8.0823 2.00000 97 -7.9684 2.00000 98 -7.9683 2.00000 99 -7.8531 2.00000 100 -7.8531 2.00000 101 -7.8018 2.00000 102 -7.8018 2.00000 103 -7.6498 2.00000 104 -7.6498 2.00000 105 -7.6223 2.00000 106 -7.6223 2.00000 107 -7.5519 2.00000 108 -7.5514 2.00000 109 -7.5423 2.00000 110 -7.5422 2.00000 111 -7.5199 2.00000 112 -7.5199 2.00000 113 -7.3454 2.00000 114 -7.3454 2.00000 115 -7.0634 2.00000 116 -7.0631 2.00000 117 -6.8200 2.00000 118 -6.8198 2.00000 119 -6.6474 2.00000 120 -6.6473 2.00000 121 -6.6075 2.00000 122 -6.6070 2.00000 123 -6.4216 2.00000 124 -6.4213 2.00000 125 -6.1137 2.00000 126 -6.1135 2.00000 127 -6.0322 2.00000 128 -6.0322 2.00000 129 -5.9113 2.00000 130 -5.9112 2.00000 131 -5.8212 2.00000 132 -5.8212 2.00000 133 -5.3450 2.00000 134 -5.3450 2.00000 135 -5.2288 2.00000 136 -5.2288 2.00000 137 -4.9666 2.00000 138 -4.9665 2.00000 139 -4.7748 2.00000 140 -4.7747 2.00000 141 -4.4765 2.00000 142 -4.4764 2.00000 143 -4.3332 2.00000 144 -4.3331 2.00000 145 -4.2206 2.00000 146 -4.2203 2.00000 147 -3.9052 2.00000 148 -3.9043 2.00000 149 -3.7368 2.00000 150 -3.7357 2.00000 151 -3.6941 2.00000 152 -3.6932 2.00000 153 -3.4173 2.00000 154 -3.4172 2.00000 155 -2.4172 2.00000 156 -2.4164 2.00000 157 -2.1574 2.00000 158 -2.1562 2.00000 159 -1.8884 1.95140 160 -1.8868 1.94584 161 -1.4038 0.00000 162 -1.4038 0.00000 163 0.2987 0.00000 164 0.2987 0.00000 165 1.0845 0.00000 166 1.0845 0.00000 167 1.1353 0.00000 168 1.1353 0.00000 169 1.6536 0.00000 170 1.6536 0.00000 171 1.9727 0.00000 172 1.9727 0.00000 173 2.4418 0.00000 174 2.4418 0.00000 175 2.7600 0.00000 176 2.7600 0.00000 177 2.9346 0.00000 178 2.9346 0.00000 179 3.1302 0.00000 180 3.1302 0.00000 181 3.1903 0.00000 182 3.1903 0.00000 183 3.2943 0.00000 184 3.2943 0.00000 185 3.3984 0.00000 186 3.3984 0.00000 187 3.6204 0.00000 188 3.6204 0.00000 189 3.7241 0.00000 190 3.7242 0.00000 191 3.9655 0.00000 192 3.9655 0.00000 193 4.2310 0.00000 194 4.2311 0.00000 195 4.2928 0.00000 196 4.2929 0.00000 197 4.4087 0.00000 198 4.4087 0.00000 199 4.4564 0.00000 200 4.4565 0.00000 201 4.7152 0.00000 202 4.7155 0.00000 203 4.7872 0.00000 204 4.7873 0.00000 205 4.9400 0.00000 206 4.9401 0.00000 207 5.0254 0.00000 208 5.0254 0.00000 209 5.1037 0.00000 210 5.1039 0.00000 211 5.3081 0.00000 212 5.3082 0.00000 213 5.4412 0.00000 214 5.4414 0.00000 215 5.6401 0.00000 216 5.6403 0.00000 217 5.6865 0.00000 218 5.6866 0.00000 219 5.7347 0.00000 220 5.7348 0.00000 221 5.8720 0.00000 222 5.8721 0.00000 223 5.9262 0.00000 224 5.9263 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2765 2.00000 2 -28.2745 2.00000 3 -26.4014 2.00000 4 -26.4006 2.00000 5 -25.6162 2.00000 6 -25.5950 2.00000 7 -25.3836 2.00000 8 -25.3747 2.00000 9 -25.0941 2.00000 10 -25.0746 2.00000 11 -24.9810 2.00000 12 -24.9135 2.00000 13 -24.5227 2.00000 14 -24.5177 2.00000 15 -24.4046 2.00000 16 -24.4031 2.00000 17 -24.1768 2.00000 18 -24.1688 2.00000 19 -24.0200 2.00000 20 -23.9750 2.00000 21 -23.8904 2.00000 22 -23.8277 2.00000 23 -23.3433 2.00000 24 -23.3426 2.00000 25 -23.1007 2.00000 26 -23.0875 2.00000 27 -22.1624 2.00000 28 -22.1621 2.00000 29 -21.8442 2.00000 30 -21.8330 2.00000 31 -21.5257 2.00000 32 -21.4874 2.00000 33 -21.2030 2.00000 34 -21.1447 2.00000 35 -20.3158 2.00000 36 -20.2937 2.00000 37 -20.2650 2.00000 38 -20.2567 2.00000 39 -20.0708 2.00000 40 -20.0252 2.00000 41 -14.5609 2.00000 42 -14.5054 2.00000 43 -14.2983 2.00000 44 -14.2884 2.00000 45 -13.5470 2.00000 46 -13.4082 2.00000 47 -13.3097 2.00000 48 -13.2732 2.00000 49 -13.0621 2.00000 50 -13.0254 2.00000 51 -12.8553 2.00000 52 -12.7812 2.00000 53 -12.5401 2.00000 54 -12.3673 2.00000 55 -11.6992 2.00000 56 -11.6255 2.00000 57 -11.5221 2.00000 58 -11.5138 2.00000 59 -11.3137 2.00000 60 -11.2110 2.00000 61 -11.1501 2.00000 62 -11.0918 2.00000 63 -10.9766 2.00000 64 -10.9414 2.00000 65 -10.8011 2.00000 66 -10.7297 2.00000 67 -10.6993 2.00000 68 -10.6041 2.00000 69 -10.4889 2.00000 70 -10.4427 2.00000 71 -10.0589 2.00000 72 -10.0340 2.00000 73 -9.9715 2.00000 74 -9.9390 2.00000 75 -9.9155 2.00000 76 -9.9151 2.00000 77 -9.8066 2.00000 78 -9.7258 2.00000 79 -9.7002 2.00000 80 -9.5951 2.00000 81 -9.5917 2.00000 82 -9.5009 2.00000 83 -9.4382 2.00000 84 -9.3861 2.00000 85 -9.0274 2.00000 86 -9.0220 2.00000 87 -8.6244 2.00000 88 -8.5059 2.00000 89 -8.4385 2.00000 90 -8.4239 2.00000 91 -8.3906 2.00000 92 -8.2931 2.00000 93 -8.1762 2.00000 94 -8.1425 2.00000 95 -8.1232 2.00000 96 -8.0319 2.00000 97 -7.9881 2.00000 98 -7.9552 2.00000 99 -7.9188 2.00000 100 -7.9182 2.00000 101 -7.8124 2.00000 102 -7.7753 2.00000 103 -7.7118 2.00000 104 -7.6887 2.00000 105 -7.6491 2.00000 106 -7.6243 2.00000 107 -7.5689 2.00000 108 -7.5468 2.00000 109 -7.5263 2.00000 110 -7.5068 2.00000 111 -7.4728 2.00000 112 -7.4538 2.00000 113 -7.3993 2.00000 114 -7.3353 2.00000 115 -7.1117 2.00000 116 -7.0413 2.00000 117 -6.8606 2.00000 118 -6.7584 2.00000 119 -6.6541 2.00000 120 -6.6388 2.00000 121 -6.6226 2.00000 122 -6.5455 2.00000 123 -6.4428 2.00000 124 -6.2626 2.00000 125 -6.2015 2.00000 126 -6.1513 2.00000 127 -6.1261 2.00000 128 -6.0931 2.00000 129 -5.9163 2.00000 130 -5.9055 2.00000 131 -5.8802 2.00000 132 -5.8607 2.00000 133 -5.4619 2.00000 134 -5.3390 2.00000 135 -5.2030 2.00000 136 -5.1782 2.00000 137 -4.9628 2.00000 138 -4.9535 2.00000 139 -4.8462 2.00000 140 -4.8100 2.00000 141 -4.5128 2.00000 142 -4.4429 2.00000 143 -4.3513 2.00000 144 -4.2929 2.00000 145 -4.2197 2.00000 146 -4.1995 2.00000 147 -3.9174 2.00000 148 -3.8983 2.00000 149 -3.7774 2.00000 150 -3.7241 2.00000 151 -3.7022 2.00000 152 -3.6711 2.00000 153 -3.4184 2.00000 154 -3.3938 2.00000 155 -2.4522 2.00000 156 -2.3873 2.00000 157 -2.1768 2.00000 158 -2.1222 2.00000 159 -1.8904 1.95752 160 -1.8873 1.94772 161 -1.1573 0.00000 162 -1.0960 0.00000 163 -0.1444 0.00000 164 0.0361 0.00000 165 0.7628 0.00000 166 0.9864 0.00000 167 1.3283 0.00000 168 1.5846 0.00000 169 1.7794 0.00000 170 1.8833 0.00000 171 2.0132 0.00000 172 2.0703 0.00000 173 2.5178 0.00000 174 2.5265 0.00000 175 2.6008 0.00000 176 2.7496 0.00000 177 2.8085 0.00000 178 2.8619 0.00000 179 3.0243 0.00000 180 3.0613 0.00000 181 3.2194 0.00000 182 3.2575 0.00000 183 3.2998 0.00000 184 3.3606 0.00000 185 3.4063 0.00000 186 3.4102 0.00000 187 3.5845 0.00000 188 3.6201 0.00000 189 3.6895 0.00000 190 3.7441 0.00000 191 3.8608 0.00000 192 3.8710 0.00000 193 4.0738 0.00000 194 4.1988 0.00000 195 4.3036 0.00000 196 4.3078 0.00000 197 4.4250 0.00000 198 4.4881 0.00000 199 4.5613 0.00000 200 4.5679 0.00000 201 4.7105 0.00000 202 4.7963 0.00000 203 4.8281 0.00000 204 4.9302 0.00000 205 4.9827 0.00000 206 5.0045 0.00000 207 5.0411 0.00000 208 5.1300 0.00000 209 5.2490 0.00000 210 5.2758 0.00000 211 5.3602 0.00000 212 5.3723 0.00000 213 5.5025 0.00000 214 5.5033 0.00000 215 5.5576 0.00000 216 5.6141 0.00000 217 5.6499 0.00000 218 5.6817 0.00000 219 5.7601 0.00000 220 5.8186 0.00000 221 5.8291 0.00000 222 5.8999 0.00000 223 5.9590 0.00000 224 5.9700 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.352 0.000 -0.001 14.570 0.000 -0.002 0.006 0.023 0.000 10.353 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 0.005 -0.040 0.022 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.022 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289230 Edisp (eV): -5.24105 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78898.65110 79088.83957-85607.99885 -313.64582 554.27719 111.73099 Hartree 83709.41273 83964.09942-78010.40819 -125.33311 260.47602 90.13307 E(xc) -1470.13334 -1470.36063 -1472.96902 -1.01710 1.57761 0.18768 Local ************************159275.40742 391.01200 -742.51445 -204.19703 n-local -843.99513 -837.73841 -852.89471 -2.04001 1.91956 0.64999 augment 206.62424 210.72206 218.61995 3.07902 -4.77200 0.26542 Kinetic 6061.41009 6106.77888 6240.66242 48.14619 -70.36792 1.34409 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68732 -6.72354 -5.85111 0.02836 0.14301 -0.07410 ------------------------------------------------------------------------------------- Total 2.75919 -2.42173 -2.69344 0.22953 0.73902 0.04010 in kB 2.38174 -2.09045 -2.32498 0.19813 0.63793 0.03462 external pressure = -0.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.325E+01 -.660E+00 0.148E+03 -.246E+01 0.869E+00 -.149E+03 -.803E+00 -.210E+00 0.135E+01 0.817E-03 -.267E-02 0.728E-03 0.325E+01 -.665E+00 0.148E+03 -.246E+01 0.869E+00 -.149E+03 -.803E+00 -.210E+00 0.135E+01 -.151E-03 0.260E-02 0.112E-02 0.318E+01 -.257E+01 -.279E+03 -.339E+01 0.201E+01 0.278E+03 0.244E+00 0.570E+00 0.131E+01 0.832E-04 -.177E-04 0.901E-03 0.318E+01 -.257E+01 -.279E+03 -.339E+01 0.201E+01 0.278E+03 0.244E+00 0.570E+00 0.131E+01 0.761E-04 0.912E-04 0.943E-03 -.649E+01 -.114E+02 -.290E+03 0.524E+01 0.130E+02 0.284E+03 0.124E+01 -.157E+01 0.551E+01 0.612E-03 0.458E-03 0.133E-02 0.482E+01 0.629E+01 0.993E+03 -.625E+01 -.878E+01 -.100E+04 0.145E+01 0.251E+01 0.627E+01 -.199E-02 -.844E-03 0.194E-01 -.649E+01 -.114E+02 -.290E+03 0.524E+01 0.130E+02 0.284E+03 0.124E+01 -.157E+01 0.551E+01 0.770E-03 0.134E-02 0.233E-02 0.482E+01 0.630E+01 0.993E+03 -.625E+01 -.878E+01 -.100E+04 0.145E+01 0.251E+01 0.627E+01 0.430E-03 -.855E-03 -.152E-01 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.865E+01 -.470E-03 0.293E-02 0.534E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.154E+02 0.505E-02 -.174E-01 -.103E-02 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.865E+01 -.395E-03 0.270E-02 0.399E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.154E+02 -.150E-01 0.154E-01 0.151E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.860E+03 -.354E+01 -.129E+02 -.316E+02 -.699E-03 -.926E-03 0.652E-02 -.359E+01 0.223E+03 0.127E+04 0.417E+01 -.263E+03 -.131E+04 -.583E+00 0.396E+02 0.364E+02 0.247E-03 -.246E-01 -.668E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.860E+03 -.354E+01 -.129E+02 -.316E+02 -.656E-03 -.408E-03 0.675E-02 -.359E+01 0.223E+03 0.127E+04 0.417E+01 -.263E+03 -.131E+04 -.583E+00 0.396E+02 0.364E+02 0.505E-03 0.894E-02 0.680E-02 0.683E+01 -.186E+03 0.798E+02 -.855E+01 0.223E+03 -.115E+03 0.172E+01 -.366E+02 0.348E+02 -.876E-03 -.781E-03 0.807E-02 0.556E+02 0.109E+03 0.497E+03 -.609E+02 -.123E+03 -.467E+03 0.518E+01 0.139E+02 -.298E+02 -.649E-02 -.114E-01 0.262E-01 0.683E+01 -.186E+03 0.798E+02 -.855E+01 0.223E+03 -.115E+03 0.172E+01 -.366E+02 0.348E+02 -.466E-03 0.184E-02 0.844E-02 0.556E+02 0.109E+03 0.497E+03 -.609E+02 -.123E+03 -.467E+03 0.518E+01 0.139E+02 -.298E+02 -.463E-03 0.860E-02 -.113E-01 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.505E+01 0.113E-02 -.634E-05 0.425E-02 -.243E+03 -.958E+02 0.104E+04 0.278E+03 0.114E+03 -.104E+04 -.351E+02 -.186E+02 0.704E+01 0.117E-01 0.112E-01 0.595E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.331E+02 0.275E+02 0.505E+01 0.134E-02 0.850E-04 0.573E-02 -.243E+03 -.958E+02 0.104E+04 0.278E+03 0.114E+03 -.104E+04 -.351E+02 -.186E+02 0.704E+01 -.115E-01 -.942E-02 -.213E-02 -.197E+02 -.222E+02 0.225E+03 0.113E+02 0.234E+02 -.264E+03 0.841E+01 -.126E+01 0.386E+02 -.318E-02 -.581E-02 0.721E-02 0.237E+02 0.365E+02 0.584E+03 -.164E+02 -.472E+02 -.558E+03 -.736E+01 0.107E+02 -.264E+02 0.863E-02 -.145E-01 -.149E-02 -.197E+02 -.222E+02 0.225E+03 0.113E+02 0.234E+02 -.264E+03 0.841E+01 -.126E+01 0.386E+02 -.194E-02 -.425E-03 0.433E-02 0.237E+02 0.365E+02 0.584E+03 -.164E+02 -.472E+02 -.558E+03 -.736E+01 0.107E+02 -.264E+02 -.433E-02 0.114E-01 0.329E-02 -.340E+02 0.292E+02 0.645E+02 0.715E+02 -.402E+02 -.462E+02 -.375E+02 0.110E+02 -.184E+02 -.389E-02 0.103E-01 -.188E-03 0.516E+02 -.565E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.255E+02 -.106E+02 -.795E+01 0.785E-02 0.159E-01 0.541E-02 -.340E+02 0.292E+02 0.645E+02 0.715E+02 -.402E+02 -.462E+02 -.375E+02 0.110E+02 -.184E+02 -.262E-02 0.503E-02 0.140E-02 0.516E+02 -.565E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.255E+02 -.106E+02 -.795E+01 -.303E-02 -.199E-01 0.751E-02 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.397E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.388E-02 -.313E-02 -.192E-02 -.529E+02 -.816E+01 0.506E+03 0.377E+02 -.689E+01 -.482E+03 0.152E+02 0.151E+02 -.247E+02 0.735E-02 -.114E-02 0.115E-01 0.483E+02 -.248E+02 0.186E+03 -.688E+02 0.397E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.388E-02 0.123E-02 0.115E-01 -.529E+02 -.816E+01 0.506E+03 0.377E+02 -.689E+01 -.482E+03 0.152E+02 0.151E+02 -.247E+02 -.184E-02 0.103E-02 -.389E-02 0.716E+01 -.326E+01 -.749E+03 -.238E+02 0.477E+01 0.776E+03 0.167E+02 -.149E+01 -.271E+02 0.431E-03 -.106E-02 0.537E-02 0.860E+01 0.469E+01 -.108E+04 -.250E+02 0.152E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.314E-02 0.237E-02 -.180E-02 0.716E+01 -.326E+01 -.749E+03 -.238E+02 0.477E+01 0.776E+03 0.167E+02 -.149E+01 -.271E+02 0.461E-03 -.654E-03 0.514E-02 0.860E+01 0.469E+01 -.108E+04 -.250E+02 0.152E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.315E-02 0.248E-02 -.161E-02 0.630E+01 0.201E+01 -.811E+03 0.793E+01 0.405E+00 0.838E+03 -.143E+02 -.241E+01 -.279E+02 0.389E-02 0.155E-02 0.425E-02 -.289E+02 0.191E+02 -.105E+04 0.658E+02 -.121E+02 0.106E+04 -.370E+02 -.705E+01 -.841E+01 0.320E-02 0.528E-02 0.380E-02 0.630E+01 0.201E+01 -.811E+03 0.793E+01 0.405E+00 0.838E+03 -.143E+02 -.241E+01 -.279E+02 0.393E-02 0.117E-02 0.448E-02 -.289E+02 0.191E+02 -.105E+04 0.658E+02 -.121E+02 0.106E+04 -.370E+02 -.705E+01 -.841E+01 0.322E-02 0.521E-02 0.363E-02 -.135E+02 -.429E+02 -.109E+04 0.280E+02 0.515E+02 0.105E+04 -.144E+02 -.857E+01 0.378E+02 0.859E-03 0.150E-02 0.246E-02 0.801E+01 -.431E+01 -.428E+03 -.740E+01 0.147E+02 0.455E+03 -.620E+00 -.104E+02 -.264E+02 0.462E-02 0.340E-02 0.377E-02 -.135E+02 -.429E+02 -.109E+04 0.280E+02 0.515E+02 0.105E+04 -.144E+02 -.857E+01 0.378E+02 0.863E-03 0.140E-02 0.248E-02 0.801E+01 -.431E+01 -.428E+03 -.740E+01 0.147E+02 0.455E+03 -.620E+00 -.104E+02 -.264E+02 0.471E-02 0.277E-02 0.288E-02 0.150E+02 -.431E+02 -.298E+02 -.174E+02 0.485E+02 0.355E+02 0.253E+01 -.540E+01 -.573E+01 0.417E-04 -.417E-03 0.565E-03 0.317E+01 0.163E+02 0.173E+03 -.136E+01 -.194E+02 -.177E+03 -.181E+01 0.304E+01 0.480E+01 0.245E-02 -.336E-02 -.132E-02 0.150E+02 -.431E+02 -.298E+02 -.174E+02 0.485E+02 0.355E+02 0.253E+01 -.540E+01 -.573E+01 0.118E-03 -.596E-04 0.715E-04 0.317E+01 0.163E+02 0.173E+03 -.136E+01 -.194E+02 -.177E+03 -.181E+01 0.304E+01 0.480E+01 -.254E-02 0.322E-02 0.228E-02 -.464E+02 0.327E+02 -.239E+01 0.521E+02 -.375E+02 0.573E+01 -.568E+01 0.489E+01 -.331E+01 -.290E-03 -.390E-03 0.549E-03 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.497E+01 -.497E+01 0.190E+01 0.596E-03 -.258E-02 0.178E-02 -.464E+02 0.327E+02 -.239E+01 0.521E+02 -.375E+02 0.573E+01 -.568E+01 0.489E+01 -.331E+01 -.778E-04 0.455E-03 0.340E-03 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.497E+01 -.497E+01 0.190E+01 -.952E-03 0.266E-02 -.939E-03 0.524E+02 0.482E+02 0.564E+02 -.581E+02 -.533E+02 -.596E+02 0.568E+01 0.510E+01 0.326E+01 -.616E-03 0.611E-03 0.134E-03 -.371E+02 -.219E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.634E+01 -.358E+01 -.661E+00 0.153E-02 0.246E-02 -.743E-03 0.524E+02 0.482E+02 0.564E+02 -.581E+02 -.533E+02 -.596E+02 0.568E+01 0.510E+01 0.326E+01 -.386E-03 -.553E-03 0.201E-03 -.371E+02 -.219E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.634E+01 -.358E+01 -.661E+00 -.154E-02 -.259E-02 0.211E-02 0.342E+02 -.623E+02 0.148E+02 -.376E+02 0.699E+02 -.148E+02 0.337E+01 -.750E+01 0.186E-01 -.185E-03 0.478E-03 -.131E-03 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.849E+00 0.586E+01 0.455E+01 0.153E-02 0.492E-02 0.769E-03 0.342E+02 -.623E+02 0.148E+02 -.376E+02 0.699E+02 -.148E+02 0.337E+01 -.750E+01 0.186E-01 0.350E-05 -.177E-03 0.682E-03 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.849E+00 0.586E+01 0.455E+01 -.132E-02 -.450E-02 0.321E-03 -.674E+02 -.822E+01 0.651E+02 0.749E+02 0.819E+01 -.673E+02 -.756E+01 0.229E-01 0.221E+01 -.323E-03 -.399E-03 -.634E-03 -.248E+01 -.285E+01 0.159E+03 -.417E+00 0.338E+01 -.163E+03 0.291E+01 -.510E+00 0.459E+01 0.247E-02 -.146E-03 0.312E-02 -.674E+02 -.822E+01 0.651E+02 0.749E+02 0.819E+01 -.673E+02 -.756E+01 0.229E-01 0.221E+01 0.209E-03 0.530E-03 0.192E-02 -.248E+01 -.285E+01 0.159E+03 -.417E+00 0.338E+01 -.163E+03 0.291E+01 -.510E+00 0.459E+01 -.220E-02 0.233E-03 -.249E-02 0.306E+02 0.333E+02 0.828E+02 -.330E+02 -.377E+02 -.868E+02 0.242E+01 0.441E+01 0.401E+01 -.175E-05 0.121E-03 -.101E-02 -.611E+02 -.382E+02 0.108E+03 0.679E+02 0.424E+02 -.109E+03 -.681E+01 -.418E+01 0.122E+01 0.560E-03 0.499E-03 0.137E-02 0.306E+02 0.333E+02 0.828E+02 -.330E+02 -.377E+02 -.868E+02 0.242E+01 0.441E+01 0.401E+01 -.358E-03 -.274E-04 0.271E-02 -.611E+02 -.382E+02 0.108E+03 0.679E+02 0.424E+02 -.109E+03 -.681E+01 -.418E+01 0.122E+01 0.235E-03 -.307E-03 -.386E-03 0.500E+01 -.168E+02 -.456E+02 -.628E+01 0.208E+02 0.403E+02 0.130E+01 -.395E+01 0.526E+01 -.193E-04 0.161E-04 0.403E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.184E+01 0.666E-04 -.255E-03 0.260E-03 0.500E+01 -.168E+02 -.456E+02 -.628E+01 0.208E+02 0.403E+02 0.130E+01 -.395E+01 0.526E+01 -.130E-04 0.934E-04 0.302E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.184E+01 0.687E-04 -.259E-03 0.304E-03 -.486E+02 0.146E+02 -.971E+02 0.547E+02 -.185E+02 0.954E+02 -.601E+01 0.387E+01 0.167E+01 -.601E-04 -.163E-03 0.567E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.135E+03 -.578E+01 -.203E+01 0.378E+01 0.186E-03 0.162E-03 0.219E-03 -.486E+02 0.146E+02 -.971E+02 0.547E+02 -.185E+02 0.954E+02 -.601E+01 0.387E+01 0.167E+01 -.509E-04 -.718E-04 0.544E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.135E+03 -.578E+01 -.203E+01 0.378E+01 0.191E-03 0.191E-03 0.258E-03 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.228E+02 0.110E+03 0.552E+01 0.393E+01 0.151E+01 -.181E-03 -.143E-03 0.524E-03 0.716E+02 -.292E+02 -.210E+03 -.789E+02 0.322E+02 0.213E+03 0.724E+01 -.311E+01 -.282E+01 0.766E-04 0.231E-03 0.594E-03 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.228E+02 0.110E+03 0.552E+01 0.393E+01 0.151E+01 -.178E-03 -.224E-03 0.542E-03 0.716E+02 -.292E+02 -.210E+03 -.789E+02 0.322E+02 0.213E+03 0.724E+01 -.311E+01 -.282E+01 0.779E-04 0.219E-03 0.573E-03 -.331E+01 -.176E+02 -.513E+02 0.440E+01 0.217E+02 0.459E+02 -.110E+01 -.403E+01 0.546E+01 0.164E-03 0.275E-03 0.445E-03 0.706E+01 0.489E+02 -.131E+03 -.883E+01 -.548E+02 0.127E+03 0.177E+01 0.591E+01 0.386E+01 0.912E-06 -.178E-03 0.316E-03 -.331E+01 -.176E+02 -.513E+02 0.440E+01 0.217E+02 0.459E+02 -.110E+01 -.403E+01 0.546E+01 0.176E-03 0.198E-03 0.545E-03 0.706E+01 0.489E+02 -.131E+03 -.883E+01 -.548E+02 0.127E+03 0.177E+01 0.591E+01 0.386E+01 0.448E-05 -.171E-03 0.272E-03 0.625E+02 -.442E+02 -.223E+03 -.686E+02 0.485E+02 0.226E+03 0.618E+01 -.425E+01 -.381E+01 -.119E-03 0.328E-04 0.371E-03 0.384E+02 0.582E+01 -.582E+01 -.449E+02 -.685E+01 0.139E+01 0.655E+01 0.101E+01 0.440E+01 -.171E-03 -.560E-05 0.335E-03 0.625E+02 -.442E+02 -.223E+03 -.686E+02 0.485E+02 0.226E+03 0.618E+01 -.425E+01 -.381E+01 -.117E-03 0.248E-04 0.376E-03 0.384E+02 0.582E+01 -.582E+01 -.449E+02 -.685E+01 0.139E+01 0.655E+01 0.101E+01 0.440E+01 -.138E-03 -.141E-03 0.130E-03 -.362E+02 0.491E+02 -.239E+03 0.398E+02 -.545E+02 0.244E+03 -.361E+01 0.544E+01 -.530E+01 0.871E-04 -.385E-04 0.315E-03 -.324E+02 0.192E+02 -.114E+02 0.387E+02 -.216E+02 0.753E+01 -.630E+01 0.239E+01 0.380E+01 0.129E-03 0.102E-03 0.339E-03 -.362E+02 0.491E+02 -.239E+03 0.398E+02 -.545E+02 0.244E+03 -.361E+01 0.544E+01 -.530E+01 0.868E-04 -.305E-04 0.317E-03 -.324E+02 0.192E+02 -.114E+02 0.387E+02 -.216E+02 0.753E+01 -.630E+01 0.239E+01 0.380E+01 0.128E-03 0.210E-03 0.578E-03 ----------------------------------------------------------------------------------------------- 0.193E+02 0.471E+02 0.100E+03 -.725E-12 0.597E-12 -.177E-11 -.193E+02 -.471E+02 -.100E+03 0.106E-01 0.130E-01 0.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14306 -0.10714 15.12609 0.011420 0.000221 -0.004300 3.46218 4.84316 15.12609 0.011420 0.000221 -0.004300 6.90678 9.11549 21.19233 0.028145 0.000719 0.008421 3.30154 4.16519 21.19233 0.028145 0.000719 0.008421 3.16319 8.14397 18.87854 0.000985 0.002616 0.005929 3.84244 1.62792 12.60543 0.023395 0.025790 -0.008212 6.76843 3.19367 18.87854 0.000985 0.002616 0.005929 0.23721 6.57821 12.60543 0.023395 0.025790 -0.008212 0.80923 2.39056 18.71187 -0.026474 0.010236 0.019748 6.38482 7.58255 12.38624 -0.011176 -0.021506 -0.008448 4.41446 7.34085 18.71187 -0.026474 0.010236 0.019748 2.77958 2.63226 12.38624 -0.011176 -0.021506 -0.008448 3.23161 8.79630 20.28851 0.002426 -0.002425 0.002290 3.85656 0.54725 11.65206 -0.006499 -0.024592 0.013631 6.83685 3.84600 20.28851 0.002426 -0.002425 0.002290 0.25133 5.49754 11.65206 -0.006499 -0.024592 0.013631 3.05074 9.18949 17.88899 0.000542 0.021078 0.006713 3.61827 1.02277 14.04149 -0.019152 -0.013198 -0.020651 6.65598 4.23920 17.88899 0.000542 0.021078 0.006713 0.01303 5.97306 14.04149 -0.019152 -0.013198 -0.020651 2.00509 7.21104 18.89740 0.014775 -0.001202 0.010582 5.17673 2.33878 12.69532 0.011598 -0.003356 0.008051 5.61033 2.26075 18.89740 0.014775 -0.001202 0.010582 1.57149 7.28907 12.69532 0.011598 -0.003356 0.008051 1.26480 0.75792 16.41538 -0.001868 0.000018 -0.006152 5.38808 8.89216 14.31412 -0.010737 -0.030703 0.002145 4.87003 5.70821 16.41538 -0.001868 0.000018 -0.006152 1.78285 3.94187 14.31412 -0.010737 -0.030703 0.002145 2.04399 5.01162 16.80821 -0.013742 0.017438 0.010928 4.85971 4.75126 13.73684 -0.017465 -0.017492 -0.002603 5.64922 0.06132 16.80821 -0.013742 0.017438 0.010928 1.25447 9.70155 13.73684 -0.017465 -0.017492 -0.002603 0.53302 7.80696 15.84264 0.014056 0.000689 -0.020406 6.62023 1.92785 14.72473 0.004718 -0.003716 -0.002621 4.13825 2.85666 15.84264 0.014056 0.000689 -0.020406 3.01500 6.87814 14.72473 0.004718 -0.003716 -0.002621 1.16981 0.61431 20.57375 0.025876 0.008142 0.009884 1.31086 7.94292 21.92544 -0.020322 0.002605 -0.009917 4.77504 5.56460 20.57375 0.025876 0.008142 0.009884 4.91609 2.99262 21.92544 -0.020322 0.002605 -0.009917 1.69057 5.41613 20.78006 -0.008825 -0.005413 -0.020764 2.01250 2.73149 22.07369 -0.034840 -0.009907 -0.007668 5.29581 0.46583 20.78006 -0.008825 -0.005413 -0.020764 5.61774 7.68179 22.07369 -0.034840 -0.009907 -0.007668 3.41877 5.05822 23.14515 0.006730 0.011235 0.005246 3.23815 3.24224 19.43275 -0.005857 -0.005853 -0.014584 7.02401 0.10792 23.14515 0.006730 0.011235 0.005246 6.84339 8.19254 19.43275 -0.005857 -0.005853 -0.014584 0.97625 1.38119 17.10802 0.027542 -0.007308 0.014032 5.70992 8.37022 13.47862 0.005164 0.000039 -0.017323 4.58149 6.33148 17.10802 0.027542 -0.007308 0.014032 2.10468 3.41993 13.47862 0.005164 0.000039 -0.017323 1.93658 0.18274 16.83448 -0.014951 0.002610 0.006317 4.71076 9.58003 14.04131 -0.018308 0.019901 -0.007797 5.54182 5.13303 16.83448 -0.014951 0.002610 0.006317 1.10552 4.62974 14.04131 -0.018308 0.019901 -0.007797 1.36028 4.42776 16.42292 -0.004928 -0.005064 0.001146 5.73362 5.22859 13.82257 0.008751 -0.008034 0.004098 4.96552 9.37806 16.42292 -0.004928 -0.005064 0.001146 2.12839 0.27830 13.82257 0.008751 -0.008034 0.004098 1.62519 5.89731 16.79522 0.003393 0.023613 -0.004424 4.98857 3.96195 13.13995 0.000922 -0.005701 0.004458 5.23042 0.94702 16.79522 0.003393 0.023613 -0.004424 1.38333 8.91224 13.13995 0.000922 -0.005701 0.004458 1.48113 7.80054 15.56061 -0.003348 0.006469 0.017028 6.06049 2.04140 13.84346 0.002179 0.004262 0.002636 5.08636 2.85025 15.56061 -0.003348 0.006469 0.017028 2.45526 6.99170 13.84346 0.002179 0.004262 0.002636 0.16956 7.10396 15.18646 0.001169 0.001182 0.002102 0.23548 2.43718 14.56647 -0.004707 0.003774 -0.010256 3.77479 2.15366 15.18646 0.001169 0.001182 0.002102 3.84071 7.38747 14.56647 -0.004707 0.003774 -0.010256 0.98028 1.21250 19.77253 0.013847 -0.002050 0.001296 1.21330 6.98884 21.67959 0.007542 -0.018079 0.010071 4.58551 6.16279 19.77253 0.013847 -0.002050 0.001296 4.81853 2.03855 21.67959 0.007542 -0.018079 0.010071 1.98694 0.08640 20.33607 0.002101 0.020687 0.011307 2.11397 8.21363 21.38514 -0.002283 0.001675 0.007102 5.59218 5.03669 20.33607 0.002101 0.020687 0.011307 5.71920 3.26334 21.38514 -0.002283 0.001675 0.007102 0.88886 4.84604 20.54648 0.022303 -0.001134 -0.011191 1.16500 3.08459 22.39240 -0.031801 0.007733 0.001220 4.49409 -0.10426 20.54648 0.022303 -0.001134 -0.011191 4.77024 8.03489 22.39240 -0.031801 0.007733 0.001220 1.84639 6.01017 19.97216 0.011052 0.003929 0.023736 1.74808 1.92391 21.53849 0.017437 0.004993 -0.005869 5.45162 1.05987 19.97216 0.011052 0.003929 0.023736 5.35332 6.87421 21.53849 0.017437 0.004993 -0.005869 2.70534 5.53187 23.60605 -0.013976 0.001729 -0.018167 2.43083 3.11067 18.88204 0.013132 0.003479 -0.000505 6.31057 0.58157 23.60605 -0.013976 0.001729 -0.018167 6.03606 8.06096 18.88204 0.013132 0.003479 -0.000505 0.20950 -0.51466 23.78107 0.008679 -0.000405 0.002311 0.43635 7.88419 18.94136 -0.018624 -0.019727 -0.010570 3.81473 4.43563 23.78107 0.008679 -0.000405 0.002311 4.04159 2.93389 18.94136 -0.018624 -0.019727 -0.010570 ----------------------------------------------------------------------------------- total drift: 0.000021 -0.002032 -0.001267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5977218813 eV energy without entropy= -504.5847334085 energy(sigma->0) = -504.59122764 d Force = 0.1028426E-02[ 0.614E-03, 0.144E-02] d Energy = 0.1052254E-02-0.238E-04 d Force =-0.4875881E+01[-0.487E+01,-0.488E+01] d Ewald =-0.4875878E+01-0.369E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001052 1 .order -0.001028 -0.001443 -0.000614 (g-gl).g = 0.476E-02 g.g = 0.470E-02 gl.gl = 0.685E-02 g(Force) = 0.470E-02 g(Stress)= 0.000E+00 ortho =-0.689E-05 gamma = 0.69486 trial = 0.30703 opt step = 0.53438 (harmonic = 0.53438) maximal distance =0.00429807 next E = -504.597925 (d E = -0.00126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1484576E-02 (-0.3591599E-01) number of electron 320.0000004 magnetization augmentation part 24.2854616 magnetization free energy = -0.499355178664E+03 energy without entropy= -0.499342059605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7362791E-03 (-0.8155364E-03) number of electron 320.0000004 magnetization augmentation part 24.2884142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 0.9244 free energy = -0.499355914943E+03 energy without entropy= -0.499343723662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1229027E-03 (-0.8059582E-04) number of electron 320.0000004 magnetization augmentation part 24.2798595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.0615 0.3265 free energy = -0.499356037846E+03 energy without entropy= -0.499341153466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1570901E-03 (-0.6686562E-04) number of electron 320.0000004 magnetization augmentation part 24.2890982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 1.7900 0.9844 0.2167 free energy = -0.499355880756E+03 energy without entropy= -0.499343980951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1707616E-04 (-0.1190146E-04) number of electron 320.0000004 magnetization augmentation part 24.2854048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 1.9469 0.9727 0.2153 0.3714 free energy = -0.499355863680E+03 energy without entropy= -0.499342698968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1650742E-04 (-0.3319953E-04) number of electron 320.0000004 magnetization augmentation part 24.2868826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 2.3067 1.0205 1.0205 0.2111 0.2540 free energy = -0.499355847172E+03 energy without entropy= -0.499343145979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3574893E-05 (-0.2665381E-05) number of electron 320.0000004 magnetization augmentation part 24.2868826 magnetization free energy = -0.499355843597E+03 energy without entropy= -0.499342985278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5283 2 -41.5283 3 -44.5249 4 -44.5249 5 -99.8473 6 -96.0003 7 -99.8473 8 -96.0002 9 -79.6403 10 -75.6943 11 -79.6403 12 -75.6941 13 -79.8494 14 -75.2911 15 -79.8494 16 -75.2914 17 -79.1838 18 -76.1483 19 -79.1837 20 -76.1482 21 -79.5225 22 -75.9252 23 -79.5225 24 -75.9255 25 -78.3574 26 -77.0385 27 -78.3574 28 -77.0385 29 -78.5875 30 -76.5430 31 -78.5875 32 -76.5431 33 -77.4936 34 -77.3427 35 -77.4936 36 -77.3427 37 -80.5677 38 -80.5665 39 -80.5677 40 -80.5665 41 -80.4571 42 -80.8404 43 -80.4571 44 -80.8404 45 -81.7263 46 -79.8000 47 -81.7263 48 -79.8000 49 -42.2859 50 -39.4958 51 -42.2859 52 -39.4959 53 -42.0967 54 -40.2335 55 -42.0967 56 -40.2335 57 -42.3323 58 -39.7948 59 -42.3323 60 -39.7948 61 -42.2965 62 -39.7297 63 -42.2965 64 -39.7297 65 -41.1979 66 -39.6042 67 -41.1979 68 -39.6041 69 -40.1712 70 -41.0965 71 -40.1712 72 -41.0965 73 -43.3621 74 -44.1023 75 -43.3621 76 -44.1023 77 -43.8361 78 -43.7731 79 -43.8361 80 -43.7731 81 -43.4911 82 -44.9413 83 -43.4911 84 -44.9413 85 -43.3807 86 -43.8335 87 -43.3807 88 -43.8335 89 -45.6026 90 -43.1853 91 -45.6026 92 -43.1853 93 -45.4716 94 -43.0672 95 -45.4716 96 -43.0672 E-fermi : -1.8176 XC(G=0): -4.3122 alpha+bet : -3.1374 Fermi energy: -1.8176003112 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2894 2.00000 2 -28.2724 2.00000 3 -26.4046 2.00000 4 -26.3976 2.00000 5 -25.6265 2.00000 6 -25.5876 2.00000 7 -25.3589 2.00000 8 -25.3358 2.00000 9 -25.2112 2.00000 10 -25.0517 2.00000 11 -24.9076 2.00000 12 -24.9050 2.00000 13 -24.4648 2.00000 14 -24.4590 2.00000 15 -24.4124 2.00000 16 -24.3919 2.00000 17 -24.1400 2.00000 18 -24.1346 2.00000 19 -24.1063 2.00000 20 -24.0952 2.00000 21 -23.9349 2.00000 22 -23.8155 2.00000 23 -23.3437 2.00000 24 -23.3296 2.00000 25 -23.1071 2.00000 26 -23.0936 2.00000 27 -22.1670 2.00000 28 -22.1626 2.00000 29 -21.8095 2.00000 30 -21.8080 2.00000 31 -21.5771 2.00000 32 -21.4905 2.00000 33 -21.2266 2.00000 34 -21.1324 2.00000 35 -20.3312 2.00000 36 -20.2875 2.00000 37 -20.2574 2.00000 38 -20.2251 2.00000 39 -20.1007 2.00000 40 -20.0167 2.00000 41 -14.6260 2.00000 42 -14.3035 2.00000 43 -14.2869 2.00000 44 -14.1963 2.00000 45 -13.6367 2.00000 46 -13.4750 2.00000 47 -13.2765 2.00000 48 -13.2080 2.00000 49 -13.1374 2.00000 50 -12.8106 2.00000 51 -12.7781 2.00000 52 -12.6533 2.00000 53 -12.5563 2.00000 54 -12.4907 2.00000 55 -11.8696 2.00000 56 -11.7080 2.00000 57 -11.5419 2.00000 58 -11.4503 2.00000 59 -11.3830 2.00000 60 -11.3309 2.00000 61 -11.2836 2.00000 62 -11.1229 2.00000 63 -11.0424 2.00000 64 -10.9756 2.00000 65 -10.8151 2.00000 66 -10.7667 2.00000 67 -10.6073 2.00000 68 -10.5789 2.00000 69 -10.4437 2.00000 70 -10.3336 2.00000 71 -10.1990 2.00000 72 -10.0631 2.00000 73 -10.0075 2.00000 74 -9.9664 2.00000 75 -9.9335 2.00000 76 -9.9090 2.00000 77 -9.8615 2.00000 78 -9.7528 2.00000 79 -9.6523 2.00000 80 -9.5809 2.00000 81 -9.5686 2.00000 82 -9.4893 2.00000 83 -9.4345 2.00000 84 -9.3899 2.00000 85 -9.1469 2.00000 86 -8.6752 2.00000 87 -8.6620 2.00000 88 -8.4954 2.00000 89 -8.4824 2.00000 90 -8.3753 2.00000 91 -8.3133 2.00000 92 -8.2777 2.00000 93 -8.2286 2.00000 94 -8.1832 2.00000 95 -8.1317 2.00000 96 -8.1161 2.00000 97 -7.9827 2.00000 98 -7.9816 2.00000 99 -7.8869 2.00000 100 -7.8090 2.00000 101 -7.7798 2.00000 102 -7.7522 2.00000 103 -7.7149 2.00000 104 -7.7130 2.00000 105 -7.6466 2.00000 106 -7.6373 2.00000 107 -7.6238 2.00000 108 -7.5656 2.00000 109 -7.5410 2.00000 110 -7.5010 2.00000 111 -7.4888 2.00000 112 -7.4523 2.00000 113 -7.4326 2.00000 114 -7.2267 2.00000 115 -7.0926 2.00000 116 -6.9364 2.00000 117 -6.7677 2.00000 118 -6.7388 2.00000 119 -6.7002 2.00000 120 -6.6712 2.00000 121 -6.6260 2.00000 122 -6.5923 2.00000 123 -6.5032 2.00000 124 -6.4189 2.00000 125 -6.2539 2.00000 126 -6.0880 2.00000 127 -6.0125 2.00000 128 -5.9749 2.00000 129 -5.9061 2.00000 130 -5.9053 2.00000 131 -5.8594 2.00000 132 -5.7854 2.00000 133 -5.4000 2.00000 134 -5.3254 2.00000 135 -5.2441 2.00000 136 -5.2016 2.00000 137 -4.9975 2.00000 138 -4.9394 2.00000 139 -4.8588 2.00000 140 -4.7191 2.00000 141 -4.5329 2.00000 142 -4.4394 2.00000 143 -4.3905 2.00000 144 -4.2879 2.00000 145 -4.2160 2.00000 146 -4.1536 2.00000 147 -3.9161 2.00000 148 -3.8877 2.00000 149 -3.7683 2.00000 150 -3.7584 2.00000 151 -3.6629 2.00000 152 -3.6621 2.00000 153 -3.4623 2.00000 154 -3.3888 2.00000 155 -2.4624 2.00000 156 -2.3865 2.00000 157 -2.2029 2.00000 158 -2.1109 2.00000 159 -1.8994 1.97924 160 -1.8673 1.84050 161 -1.8018 0.65485 162 -0.5822 0.00000 163 -0.0707 0.00000 164 -0.0429 0.00000 165 0.6379 0.00000 166 1.0131 0.00000 167 1.4532 0.00000 168 1.5611 0.00000 169 1.7489 0.00000 170 1.8578 0.00000 171 2.0420 0.00000 172 2.1761 0.00000 173 2.4329 0.00000 174 2.4726 0.00000 175 2.6655 0.00000 176 2.6951 0.00000 177 2.8094 0.00000 178 2.9002 0.00000 179 2.9769 0.00000 180 3.0723 0.00000 181 3.0863 0.00000 182 3.1910 0.00000 183 3.1986 0.00000 184 3.3261 0.00000 185 3.3702 0.00000 186 3.4906 0.00000 187 3.5216 0.00000 188 3.6331 0.00000 189 3.6357 0.00000 190 3.7963 0.00000 191 3.8107 0.00000 192 4.0067 0.00000 193 4.0400 0.00000 194 4.1600 0.00000 195 4.1955 0.00000 196 4.2475 0.00000 197 4.3217 0.00000 198 4.3692 0.00000 199 4.5056 0.00000 200 4.5650 0.00000 201 4.6114 0.00000 202 4.7209 0.00000 203 4.9192 0.00000 204 4.9261 0.00000 205 4.9951 0.00000 206 5.0571 0.00000 207 5.1192 0.00000 208 5.2435 0.00000 209 5.3350 0.00000 210 5.3390 0.00000 211 5.3965 0.00000 212 5.4186 0.00000 213 5.4692 0.00000 214 5.6118 0.00000 215 5.6205 0.00000 216 5.6567 0.00000 217 5.7151 0.00000 218 5.7269 0.00000 219 5.7817 0.00000 220 5.8650 0.00000 221 5.8810 0.00000 222 5.9452 0.00000 223 5.9676 0.00000 224 6.0380 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2744 2.00000 3 -26.4027 2.00000 4 -26.3992 2.00000 5 -25.6170 2.00000 6 -25.5975 2.00000 7 -25.3556 2.00000 8 -25.3444 2.00000 9 -25.1726 2.00000 10 -25.0887 2.00000 11 -24.9217 2.00000 12 -24.9217 2.00000 13 -24.5157 2.00000 14 -24.5076 2.00000 15 -24.4066 2.00000 16 -24.3963 2.00000 17 -24.1843 2.00000 18 -24.1777 2.00000 19 -24.0145 2.00000 20 -23.9878 2.00000 21 -23.8913 2.00000 22 -23.8172 2.00000 23 -23.3437 2.00000 24 -23.3366 2.00000 25 -23.1021 2.00000 26 -23.0951 2.00000 27 -22.1634 2.00000 28 -22.1609 2.00000 29 -21.8355 2.00000 30 -21.8342 2.00000 31 -21.5343 2.00000 32 -21.4899 2.00000 33 -21.1981 2.00000 34 -21.1541 2.00000 35 -20.3139 2.00000 36 -20.2886 2.00000 37 -20.2651 2.00000 38 -20.2523 2.00000 39 -20.0722 2.00000 40 -20.0306 2.00000 41 -14.6055 2.00000 42 -14.4231 2.00000 43 -14.2974 2.00000 44 -14.2905 2.00000 45 -13.6281 2.00000 46 -13.5344 2.00000 47 -13.2789 2.00000 48 -13.2274 2.00000 49 -12.9648 2.00000 50 -12.9634 2.00000 51 -12.8766 2.00000 52 -12.7561 2.00000 53 -12.5003 2.00000 54 -12.3432 2.00000 55 -11.8242 2.00000 56 -11.7834 2.00000 57 -11.4796 2.00000 58 -11.4472 2.00000 59 -11.2454 2.00000 60 -11.2146 2.00000 61 -11.1503 2.00000 62 -11.0931 2.00000 63 -10.9959 2.00000 64 -10.9323 2.00000 65 -10.8085 2.00000 66 -10.7123 2.00000 67 -10.6651 2.00000 68 -10.5931 2.00000 69 -10.4772 2.00000 70 -10.4097 2.00000 71 -10.1393 2.00000 72 -10.0314 2.00000 73 -9.9927 2.00000 74 -9.9526 2.00000 75 -9.9269 2.00000 76 -9.8964 2.00000 77 -9.7964 2.00000 78 -9.7748 2.00000 79 -9.7144 2.00000 80 -9.6699 2.00000 81 -9.5355 2.00000 82 -9.4521 2.00000 83 -9.4442 2.00000 84 -9.3562 2.00000 85 -9.1098 2.00000 86 -8.8249 2.00000 87 -8.6355 2.00000 88 -8.5166 2.00000 89 -8.4785 2.00000 90 -8.3974 2.00000 91 -8.3355 2.00000 92 -8.3091 2.00000 93 -8.1882 2.00000 94 -8.1734 2.00000 95 -8.0840 2.00000 96 -8.0660 2.00000 97 -7.9546 2.00000 98 -7.9526 2.00000 99 -7.9419 2.00000 100 -7.9091 2.00000 101 -7.8404 2.00000 102 -7.8162 2.00000 103 -7.7659 2.00000 104 -7.7280 2.00000 105 -7.6977 2.00000 106 -7.6027 2.00000 107 -7.6012 2.00000 108 -7.5530 2.00000 109 -7.5313 2.00000 110 -7.5192 2.00000 111 -7.4594 2.00000 112 -7.4564 2.00000 113 -7.3917 2.00000 114 -7.3411 2.00000 115 -7.0051 2.00000 116 -6.9723 2.00000 117 -6.7691 2.00000 118 -6.7490 2.00000 119 -6.6778 2.00000 120 -6.6438 2.00000 121 -6.6427 2.00000 122 -6.6124 2.00000 123 -6.3792 2.00000 124 -6.3754 2.00000 125 -6.2246 2.00000 126 -6.1312 2.00000 127 -6.1008 2.00000 128 -6.0630 2.00000 129 -5.9047 2.00000 130 -5.8990 2.00000 131 -5.8865 2.00000 132 -5.8810 2.00000 133 -5.4322 2.00000 134 -5.3784 2.00000 135 -5.2245 2.00000 136 -5.1889 2.00000 137 -4.9814 2.00000 138 -4.9569 2.00000 139 -4.8478 2.00000 140 -4.7811 2.00000 141 -4.5011 2.00000 142 -4.4666 2.00000 143 -4.3327 2.00000 144 -4.2857 2.00000 145 -4.2259 2.00000 146 -4.2137 2.00000 147 -3.9094 2.00000 148 -3.9092 2.00000 149 -3.7565 2.00000 150 -3.7385 2.00000 151 -3.6795 2.00000 152 -3.6731 2.00000 153 -3.4344 2.00000 154 -3.3964 2.00000 155 -2.4343 2.00000 156 -2.3974 2.00000 157 -2.1763 2.00000 158 -2.1312 2.00000 159 -1.8976 1.97637 160 -1.8818 1.93042 161 -1.4601 0.00000 162 -0.7089 0.00000 163 -0.0264 0.00000 164 0.2288 0.00000 165 0.4286 0.00000 166 0.9123 0.00000 167 1.1283 0.00000 168 1.5122 0.00000 169 1.5941 0.00000 170 1.8378 0.00000 171 2.1455 0.00000 172 2.3313 0.00000 173 2.4138 0.00000 174 2.5271 0.00000 175 2.6589 0.00000 176 2.7278 0.00000 177 2.8266 0.00000 178 2.9035 0.00000 179 3.1059 0.00000 180 3.1569 0.00000 181 3.2433 0.00000 182 3.3031 0.00000 183 3.3379 0.00000 184 3.3562 0.00000 185 3.3834 0.00000 186 3.4130 0.00000 187 3.5459 0.00000 188 3.6607 0.00000 189 3.7927 0.00000 190 3.8411 0.00000 191 3.8487 0.00000 192 3.9323 0.00000 193 4.0461 0.00000 194 4.1142 0.00000 195 4.1447 0.00000 196 4.3573 0.00000 197 4.4773 0.00000 198 4.4948 0.00000 199 4.5446 0.00000 200 4.6031 0.00000 201 4.6680 0.00000 202 4.7470 0.00000 203 4.7990 0.00000 204 4.8388 0.00000 205 4.8680 0.00000 206 5.0205 0.00000 207 5.0396 0.00000 208 5.1736 0.00000 209 5.1776 0.00000 210 5.2871 0.00000 211 5.3939 0.00000 212 5.4124 0.00000 213 5.4694 0.00000 214 5.4980 0.00000 215 5.5842 0.00000 216 5.5989 0.00000 217 5.6762 0.00000 218 5.7989 0.00000 219 5.8128 0.00000 220 5.8325 0.00000 221 5.9232 0.00000 222 5.9277 0.00000 223 6.0026 0.00000 224 6.1037 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2809 2.00000 2 -28.2809 2.00000 3 -26.4011 2.00000 4 -26.4011 2.00000 5 -25.6044 2.00000 6 -25.6044 2.00000 7 -25.3737 2.00000 8 -25.3737 2.00000 9 -25.0870 2.00000 10 -25.0870 2.00000 11 -24.9299 2.00000 12 -24.9299 2.00000 13 -24.4624 2.00000 14 -24.4624 2.00000 15 -24.4022 2.00000 16 -24.4022 2.00000 17 -24.1389 2.00000 18 -24.1389 2.00000 19 -24.1028 2.00000 20 -24.1028 2.00000 21 -23.8674 2.00000 22 -23.8674 2.00000 23 -23.3368 2.00000 24 -23.3368 2.00000 25 -23.1011 2.00000 26 -23.1010 2.00000 27 -22.1650 2.00000 28 -22.1650 2.00000 29 -21.8095 2.00000 30 -21.8095 2.00000 31 -21.5322 2.00000 32 -21.5322 2.00000 33 -21.1834 2.00000 34 -21.1833 2.00000 35 -20.3052 2.00000 36 -20.3051 2.00000 37 -20.2415 2.00000 38 -20.2414 2.00000 39 -20.0594 2.00000 40 -20.0594 2.00000 41 -14.4674 2.00000 42 -14.4674 2.00000 43 -14.2945 2.00000 44 -14.2945 2.00000 45 -13.3792 2.00000 46 -13.3792 2.00000 47 -13.3152 2.00000 48 -13.3152 2.00000 49 -13.0180 2.00000 50 -13.0180 2.00000 51 -12.7231 2.00000 52 -12.7231 2.00000 53 -12.5860 2.00000 54 -12.5860 2.00000 55 -11.6789 2.00000 56 -11.6789 2.00000 57 -11.5201 2.00000 58 -11.5201 2.00000 59 -11.3313 2.00000 60 -11.3313 2.00000 61 -11.2213 2.00000 62 -11.2213 2.00000 63 -11.0032 2.00000 64 -11.0032 2.00000 65 -10.7621 2.00000 66 -10.7621 2.00000 67 -10.6189 2.00000 68 -10.6189 2.00000 69 -10.5409 2.00000 70 -10.5409 2.00000 71 -10.0865 2.00000 72 -10.0865 2.00000 73 -9.9800 2.00000 74 -9.9800 2.00000 75 -9.8841 2.00000 76 -9.8841 2.00000 77 -9.6763 2.00000 78 -9.6763 2.00000 79 -9.6383 2.00000 80 -9.6383 2.00000 81 -9.5725 2.00000 82 -9.5725 2.00000 83 -9.4655 2.00000 84 -9.4655 2.00000 85 -8.9614 2.00000 86 -8.9614 2.00000 87 -8.5307 2.00000 88 -8.5307 2.00000 89 -8.4099 2.00000 90 -8.4099 2.00000 91 -8.2940 2.00000 92 -8.2940 2.00000 93 -8.2457 2.00000 94 -8.2457 2.00000 95 -8.0836 2.00000 96 -8.0836 2.00000 97 -7.9681 2.00000 98 -7.9681 2.00000 99 -7.8524 2.00000 100 -7.8523 2.00000 101 -7.8029 2.00000 102 -7.8029 2.00000 103 -7.6485 2.00000 104 -7.6485 2.00000 105 -7.6225 2.00000 106 -7.6225 2.00000 107 -7.5522 2.00000 108 -7.5522 2.00000 109 -7.5402 2.00000 110 -7.5402 2.00000 111 -7.5199 2.00000 112 -7.5199 2.00000 113 -7.3468 2.00000 114 -7.3468 2.00000 115 -7.0653 2.00000 116 -7.0653 2.00000 117 -6.8211 2.00000 118 -6.8211 2.00000 119 -6.6459 2.00000 120 -6.6459 2.00000 121 -6.6085 2.00000 122 -6.6085 2.00000 123 -6.4226 2.00000 124 -6.4226 2.00000 125 -6.1146 2.00000 126 -6.1146 2.00000 127 -6.0317 2.00000 128 -6.0317 2.00000 129 -5.9140 2.00000 130 -5.9140 2.00000 131 -5.8233 2.00000 132 -5.8233 2.00000 133 -5.3445 2.00000 134 -5.3445 2.00000 135 -5.2306 2.00000 136 -5.2306 2.00000 137 -4.9687 2.00000 138 -4.9687 2.00000 139 -4.7756 2.00000 140 -4.7756 2.00000 141 -4.4770 2.00000 142 -4.4770 2.00000 143 -4.3343 2.00000 144 -4.3343 2.00000 145 -4.2212 2.00000 146 -4.2212 2.00000 147 -3.9043 2.00000 148 -3.9042 2.00000 149 -3.7361 2.00000 150 -3.7361 2.00000 151 -3.6937 2.00000 152 -3.6936 2.00000 153 -3.4200 2.00000 154 -3.4199 2.00000 155 -2.4184 2.00000 156 -2.4184 2.00000 157 -2.1571 2.00000 158 -2.1571 2.00000 159 -1.8867 1.94944 160 -1.8866 1.94915 161 -1.4021 0.00000 162 -1.4021 0.00000 163 0.2992 0.00000 164 0.2992 0.00000 165 1.0859 0.00000 166 1.0859 0.00000 167 1.1365 0.00000 168 1.1365 0.00000 169 1.6534 0.00000 170 1.6534 0.00000 171 1.9733 0.00000 172 1.9733 0.00000 173 2.4411 0.00000 174 2.4411 0.00000 175 2.7589 0.00000 176 2.7589 0.00000 177 2.9360 0.00000 178 2.9360 0.00000 179 3.1305 0.00000 180 3.1305 0.00000 181 3.1906 0.00000 182 3.1906 0.00000 183 3.2959 0.00000 184 3.2959 0.00000 185 3.3994 0.00000 186 3.3994 0.00000 187 3.6211 0.00000 188 3.6211 0.00000 189 3.7219 0.00000 190 3.7220 0.00000 191 3.9670 0.00000 192 3.9670 0.00000 193 4.2307 0.00000 194 4.2308 0.00000 195 4.2918 0.00000 196 4.2918 0.00000 197 4.4090 0.00000 198 4.4090 0.00000 199 4.4581 0.00000 200 4.4581 0.00000 201 4.7172 0.00000 202 4.7173 0.00000 203 4.7891 0.00000 204 4.7893 0.00000 205 4.9401 0.00000 206 4.9401 0.00000 207 5.0263 0.00000 208 5.0264 0.00000 209 5.1037 0.00000 210 5.1038 0.00000 211 5.3086 0.00000 212 5.3087 0.00000 213 5.4418 0.00000 214 5.4419 0.00000 215 5.6416 0.00000 216 5.6417 0.00000 217 5.6859 0.00000 218 5.6860 0.00000 219 5.7356 0.00000 220 5.7356 0.00000 221 5.8742 0.00000 222 5.8743 0.00000 223 5.9246 0.00000 224 5.9246 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2797 2.00000 2 -28.2776 2.00000 3 -26.4013 2.00000 4 -26.4005 2.00000 5 -25.6135 2.00000 6 -25.5916 2.00000 7 -25.3819 2.00000 8 -25.3734 2.00000 9 -25.0929 2.00000 10 -25.0711 2.00000 11 -24.9783 2.00000 12 -24.9087 2.00000 13 -24.5207 2.00000 14 -24.5166 2.00000 15 -24.4019 2.00000 16 -24.4010 2.00000 17 -24.1854 2.00000 18 -24.1771 2.00000 19 -24.0205 2.00000 20 -23.9725 2.00000 21 -23.8883 2.00000 22 -23.8225 2.00000 23 -23.3404 2.00000 24 -23.3396 2.00000 25 -23.1053 2.00000 26 -23.0924 2.00000 27 -22.1624 2.00000 28 -22.1621 2.00000 29 -21.8426 2.00000 30 -21.8314 2.00000 31 -21.5256 2.00000 32 -21.4872 2.00000 33 -21.2087 2.00000 34 -21.1507 2.00000 35 -20.3158 2.00000 36 -20.2901 2.00000 37 -20.2603 2.00000 38 -20.2540 2.00000 39 -20.0746 2.00000 40 -20.0277 2.00000 41 -14.5603 2.00000 42 -14.5036 2.00000 43 -14.2992 2.00000 44 -14.2894 2.00000 45 -13.5468 2.00000 46 -13.4030 2.00000 47 -13.3048 2.00000 48 -13.2703 2.00000 49 -13.0579 2.00000 50 -13.0217 2.00000 51 -12.8540 2.00000 52 -12.7809 2.00000 53 -12.5380 2.00000 54 -12.3650 2.00000 55 -11.7002 2.00000 56 -11.6267 2.00000 57 -11.5210 2.00000 58 -11.5125 2.00000 59 -11.3122 2.00000 60 -11.2095 2.00000 61 -11.1502 2.00000 62 -11.0887 2.00000 63 -10.9764 2.00000 64 -10.9386 2.00000 65 -10.8013 2.00000 66 -10.7310 2.00000 67 -10.6999 2.00000 68 -10.6059 2.00000 69 -10.4888 2.00000 70 -10.4427 2.00000 71 -10.0588 2.00000 72 -10.0324 2.00000 73 -9.9710 2.00000 74 -9.9373 2.00000 75 -9.9143 2.00000 76 -9.9141 2.00000 77 -9.8068 2.00000 78 -9.7256 2.00000 79 -9.7005 2.00000 80 -9.5955 2.00000 81 -9.5912 2.00000 82 -9.5001 2.00000 83 -9.4400 2.00000 84 -9.3912 2.00000 85 -9.0283 2.00000 86 -9.0244 2.00000 87 -8.6247 2.00000 88 -8.5064 2.00000 89 -8.4385 2.00000 90 -8.4245 2.00000 91 -8.3910 2.00000 92 -8.2938 2.00000 93 -8.1761 2.00000 94 -8.1427 2.00000 95 -8.1232 2.00000 96 -8.0325 2.00000 97 -7.9877 2.00000 98 -7.9554 2.00000 99 -7.9196 2.00000 100 -7.9170 2.00000 101 -7.8121 2.00000 102 -7.7751 2.00000 103 -7.7115 2.00000 104 -7.6882 2.00000 105 -7.6499 2.00000 106 -7.6237 2.00000 107 -7.5684 2.00000 108 -7.5469 2.00000 109 -7.5268 2.00000 110 -7.5067 2.00000 111 -7.4723 2.00000 112 -7.4532 2.00000 113 -7.4004 2.00000 114 -7.3358 2.00000 115 -7.1137 2.00000 116 -7.0429 2.00000 117 -6.8627 2.00000 118 -6.7587 2.00000 119 -6.6526 2.00000 120 -6.6393 2.00000 121 -6.6214 2.00000 122 -6.5476 2.00000 123 -6.4439 2.00000 124 -6.2639 2.00000 125 -6.2025 2.00000 126 -6.1510 2.00000 127 -6.1267 2.00000 128 -6.0925 2.00000 129 -5.9183 2.00000 130 -5.9087 2.00000 131 -5.8836 2.00000 132 -5.8624 2.00000 133 -5.4611 2.00000 134 -5.3396 2.00000 135 -5.2054 2.00000 136 -5.1787 2.00000 137 -4.9647 2.00000 138 -4.9552 2.00000 139 -4.8473 2.00000 140 -4.8106 2.00000 141 -4.5138 2.00000 142 -4.4432 2.00000 143 -4.3528 2.00000 144 -4.2936 2.00000 145 -4.2202 2.00000 146 -4.2004 2.00000 147 -3.9172 2.00000 148 -3.8978 2.00000 149 -3.7776 2.00000 150 -3.7243 2.00000 151 -3.7018 2.00000 152 -3.6707 2.00000 153 -3.4211 2.00000 154 -3.3965 2.00000 155 -2.4540 2.00000 156 -2.3886 2.00000 157 -2.1770 2.00000 158 -2.1227 2.00000 159 -1.8894 1.95781 160 -1.8865 1.94880 161 -1.1557 0.00000 162 -1.0943 0.00000 163 -0.1435 0.00000 164 0.0372 0.00000 165 0.7641 0.00000 166 0.9880 0.00000 167 1.3294 0.00000 168 1.5856 0.00000 169 1.7795 0.00000 170 1.8837 0.00000 171 2.0149 0.00000 172 2.0707 0.00000 173 2.5170 0.00000 174 2.5264 0.00000 175 2.5999 0.00000 176 2.7503 0.00000 177 2.8080 0.00000 178 2.8617 0.00000 179 3.0246 0.00000 180 3.0613 0.00000 181 3.2190 0.00000 182 3.2580 0.00000 183 3.2997 0.00000 184 3.3624 0.00000 185 3.4071 0.00000 186 3.4118 0.00000 187 3.5852 0.00000 188 3.6206 0.00000 189 3.6880 0.00000 190 3.7437 0.00000 191 3.8592 0.00000 192 3.8681 0.00000 193 4.0751 0.00000 194 4.1988 0.00000 195 4.3027 0.00000 196 4.3047 0.00000 197 4.4253 0.00000 198 4.4872 0.00000 199 4.5620 0.00000 200 4.5697 0.00000 201 4.7075 0.00000 202 4.7970 0.00000 203 4.8286 0.00000 204 4.9326 0.00000 205 4.9830 0.00000 206 5.0042 0.00000 207 5.0411 0.00000 208 5.1306 0.00000 209 5.2494 0.00000 210 5.2760 0.00000 211 5.3618 0.00000 212 5.3732 0.00000 213 5.5029 0.00000 214 5.5031 0.00000 215 5.5574 0.00000 216 5.6161 0.00000 217 5.6521 0.00000 218 5.6848 0.00000 219 5.7609 0.00000 220 5.8205 0.00000 221 5.8309 0.00000 222 5.9013 0.00000 223 5.9602 0.00000 224 5.9707 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.352 0.000 -0.001 14.570 0.000 -0.002 0.006 0.023 0.000 10.353 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 0.005 -0.040 0.023 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.011 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.011 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289226 Edisp (eV): -5.24212 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78902.82866 79093.95372-85613.68943 -314.41342 552.51639 111.58985 Hartree 83713.29165 83968.23380-78014.87800 -125.39741 259.94119 90.09909 E(xc) -1470.12871 -1470.35273 -1472.96766 -1.01513 1.57558 0.18850 Local ************************159285.36420 391.73869 -740.44018 -204.04446 n-local -843.95977 -837.66731 -852.86190 -2.08842 1.85867 0.65489 augment 206.61757 210.70836 218.62624 3.07858 -4.76720 0.26385 Kinetic 6061.35803 6106.57665 6240.78376 48.22752 -70.20556 1.30652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68858 -6.72244 -5.85232 0.02794 0.14189 -0.07429 ------------------------------------------------------------------------------------- Total 2.72707 -2.44008 -2.73647 0.15834 0.62079 -0.01606 in kB 2.35401 -2.10629 -2.36213 0.13668 0.53587 -0.01386 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 -.672E+00 0.148E+03 -.248E+01 0.879E+00 -.149E+03 -.807E+00 -.210E+00 0.135E+01 0.182E-03 0.917E-04 0.101E-02 0.327E+01 -.672E+00 0.148E+03 -.248E+01 0.879E+00 -.149E+03 -.807E+00 -.210E+00 0.135E+01 0.238E-03 -.685E-04 0.997E-03 0.317E+01 -.258E+01 -.279E+03 -.339E+01 0.202E+01 0.278E+03 0.244E+00 0.575E+00 0.130E+01 0.900E-04 0.121E-05 0.982E-03 0.317E+01 -.258E+01 -.279E+03 -.339E+01 0.202E+01 0.278E+03 0.244E+00 0.575E+00 0.130E+01 0.906E-04 -.198E-05 0.981E-03 -.639E+01 -.113E+02 -.290E+03 0.513E+01 0.128E+02 0.284E+03 0.121E+01 -.161E+01 0.556E+01 0.211E-03 0.507E-03 0.178E-02 0.483E+01 0.636E+01 0.993E+03 -.625E+01 -.884E+01 -.100E+04 0.147E+01 0.249E+01 0.625E+01 -.170E-03 0.350E-03 0.261E-02 -.639E+01 -.113E+02 -.290E+03 0.513E+01 0.128E+02 0.284E+03 0.121E+01 -.161E+01 0.556E+01 0.201E-03 0.483E-03 0.176E-02 0.483E+01 0.636E+01 0.993E+03 -.625E+01 -.884E+01 -.100E+04 0.147E+01 0.249E+01 0.625E+01 -.591E-03 0.660E-03 0.499E-02 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.863E+01 -.114E-03 0.167E-02 0.352E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.154E+02 -.361E-02 0.743E-03 0.199E-02 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.863E+01 -.112E-03 0.169E-02 0.355E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.319E+02 -.287E+02 0.154E+02 -.196E-02 -.142E-02 0.173E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.861E+03 -.352E+01 -.128E+02 -.315E+02 -.418E-03 -.348E-03 0.526E-02 -.375E+01 0.223E+03 0.127E+04 0.438E+01 -.263E+03 -.131E+04 -.629E+00 0.396E+02 0.364E+02 0.212E-03 -.299E-02 0.192E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.861E+03 -.352E+01 -.128E+02 -.315E+02 -.422E-03 -.359E-03 0.525E-02 -.375E+01 0.223E+03 0.127E+04 0.438E+01 -.263E+03 -.131E+04 -.629E+00 0.396E+02 0.364E+02 0.652E-04 -.485E-02 0.727E-03 0.696E+01 -.186E+03 0.797E+02 -.873E+01 0.223E+03 -.114E+03 0.177E+01 -.366E+02 0.348E+02 -.561E-03 0.520E-03 0.576E-02 0.556E+02 0.109E+03 0.497E+03 -.608E+02 -.123E+03 -.467E+03 0.517E+01 0.139E+02 -.298E+02 -.181E-02 -.538E-03 0.570E-02 0.696E+01 -.186E+03 0.797E+02 -.873E+01 0.223E+03 -.114E+03 0.177E+01 -.366E+02 0.348E+02 -.587E-03 0.457E-03 0.576E-02 0.556E+02 0.109E+03 0.497E+03 -.608E+02 -.123E+03 -.467E+03 0.517E+01 0.139E+02 -.298E+02 -.235E-02 -.141E-02 0.781E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.330E+02 0.275E+02 0.504E+01 0.849E-03 0.225E-05 0.379E-02 -.243E+03 -.958E+02 0.104E+04 0.278E+03 0.114E+03 -.104E+04 -.351E+02 -.186E+02 0.708E+01 -.876E-03 0.229E-04 0.265E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.174E+03 0.256E+03 0.330E+02 0.275E+02 0.504E+01 0.840E-03 -.992E-05 0.375E-02 -.243E+03 -.958E+02 0.104E+04 0.278E+03 0.114E+03 -.104E+04 -.351E+02 -.186E+02 0.708E+01 0.944E-03 0.143E-02 0.325E-02 -.196E+02 -.222E+02 0.225E+03 0.112E+02 0.235E+02 -.264E+03 0.846E+01 -.126E+01 0.386E+02 -.137E-02 -.171E-02 0.420E-02 0.237E+02 0.365E+02 0.584E+03 -.163E+02 -.471E+02 -.558E+03 -.740E+01 0.107E+02 -.264E+02 0.905E-03 -.426E-03 0.252E-02 -.196E+02 -.222E+02 0.225E+03 0.112E+02 0.235E+02 -.264E+03 0.846E+01 -.126E+01 0.386E+02 -.138E-02 -.181E-02 0.425E-02 0.237E+02 0.365E+02 0.584E+03 -.163E+02 -.471E+02 -.558E+03 -.740E+01 0.107E+02 -.264E+02 0.143E-02 -.132E-02 0.251E-02 -.340E+02 0.292E+02 0.647E+02 0.715E+02 -.401E+02 -.462E+02 -.375E+02 0.109E+02 -.184E+02 -.192E-02 0.453E-02 0.974E-03 0.516E+02 -.564E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.255E+02 -.106E+02 -.797E+01 0.893E-03 -.142E-02 0.578E-02 -.340E+02 0.292E+02 0.647E+02 0.715E+02 -.401E+02 -.462E+02 -.375E+02 0.109E+02 -.184E+02 -.196E-02 0.462E-02 0.926E-03 0.516E+02 -.564E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.255E+02 -.106E+02 -.797E+01 0.123E-02 -.252E-03 0.555E-02 0.483E+02 -.247E+02 0.186E+03 -.688E+02 0.396E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.230E-02 -.343E-03 0.429E-02 -.529E+02 -.822E+01 0.506E+03 0.377E+02 -.681E+01 -.482E+03 0.152E+02 0.150E+02 -.247E+02 0.145E-02 -.143E-03 0.361E-02 0.483E+02 -.247E+02 0.186E+03 -.688E+02 0.396E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.219E-02 -.490E-03 0.376E-02 -.529E+02 -.822E+01 0.506E+03 0.377E+02 -.681E+01 -.482E+03 0.152E+02 0.150E+02 -.247E+02 0.190E-02 -.118E-03 0.414E-02 0.711E+01 -.338E+01 -.749E+03 -.238E+02 0.493E+01 0.776E+03 0.167E+02 -.151E+01 -.271E+02 0.388E-03 -.520E-03 0.428E-02 0.872E+01 0.477E+01 -.108E+04 -.252E+02 0.151E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.189E-02 0.152E-02 0.379E-03 0.711E+01 -.338E+01 -.749E+03 -.238E+02 0.493E+01 0.776E+03 0.167E+02 -.151E+01 -.271E+02 0.390E-03 -.531E-03 0.429E-02 0.872E+01 0.477E+01 -.108E+04 -.252E+02 0.151E+02 0.111E+04 0.164E+02 -.199E+02 -.276E+02 0.188E-02 0.152E-02 0.371E-03 0.638E+01 0.197E+01 -.811E+03 0.783E+01 0.460E+00 0.838E+03 -.143E+02 -.243E+01 -.279E+02 0.232E-02 0.761E-03 0.395E-02 -.288E+02 0.193E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.370E+02 -.703E+01 -.848E+01 0.182E-02 0.309E-02 0.362E-02 0.638E+01 0.197E+01 -.811E+03 0.783E+01 0.460E+00 0.838E+03 -.143E+02 -.243E+01 -.279E+02 0.232E-02 0.771E-03 0.394E-02 -.288E+02 0.193E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.370E+02 -.703E+01 -.848E+01 0.182E-02 0.309E-02 0.362E-02 -.137E+02 -.430E+02 -.109E+04 0.283E+02 0.516E+02 0.105E+04 -.145E+02 -.863E+01 0.377E+02 0.279E-03 0.751E-03 0.258E-02 0.803E+01 -.440E+01 -.428E+03 -.740E+01 0.149E+02 0.454E+03 -.640E+00 -.105E+02 -.264E+02 0.262E-02 0.159E-02 0.287E-02 -.137E+02 -.430E+02 -.109E+04 0.283E+02 0.516E+02 0.105E+04 -.145E+02 -.863E+01 0.377E+02 0.279E-03 0.754E-03 0.258E-02 0.803E+01 -.440E+01 -.428E+03 -.740E+01 0.149E+02 0.454E+03 -.640E+00 -.105E+02 -.264E+02 0.262E-02 0.162E-02 0.287E-02 0.149E+02 -.431E+02 -.298E+02 -.174E+02 0.485E+02 0.356E+02 0.252E+01 -.540E+01 -.573E+01 0.649E-04 -.169E-03 0.272E-03 0.320E+01 0.163E+02 0.173E+03 -.140E+01 -.194E+02 -.177E+03 -.181E+01 0.304E+01 0.479E+01 -.220E-03 0.205E-03 0.867E-03 0.149E+02 -.431E+02 -.298E+02 -.174E+02 0.485E+02 0.356E+02 0.252E+01 -.540E+01 -.573E+01 0.655E-04 -.175E-03 0.280E-03 0.320E+01 0.163E+02 0.173E+03 -.140E+01 -.194E+02 -.177E+03 -.181E+01 0.304E+01 0.479E+01 0.110E-04 -.802E-04 0.694E-03 -.464E+02 0.327E+02 -.237E+01 0.521E+02 -.376E+02 0.571E+01 -.569E+01 0.490E+01 -.331E+01 -.135E-03 0.458E-04 0.381E-03 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.498E+01 -.497E+01 0.190E+01 -.436E-05 -.218E-04 0.575E-03 -.464E+02 0.327E+02 -.237E+01 0.521E+02 -.376E+02 0.571E+01 -.569E+01 0.490E+01 -.331E+01 -.141E-03 0.290E-04 0.383E-03 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.498E+01 -.497E+01 0.190E+01 0.408E-04 -.195E-03 0.715E-03 0.524E+02 0.483E+02 0.563E+02 -.580E+02 -.534E+02 -.596E+02 0.567E+01 0.511E+01 0.325E+01 -.222E-03 0.636E-04 0.258E-03 -.371E+02 -.219E+02 0.115E+03 0.435E+02 0.255E+02 -.115E+03 -.634E+01 -.359E+01 -.660E+00 -.288E-03 -.202E-03 0.811E-03 0.524E+02 0.483E+02 0.563E+02 -.580E+02 -.534E+02 -.596E+02 0.567E+01 0.511E+01 0.325E+01 -.229E-03 0.896E-04 0.249E-03 -.371E+02 -.219E+02 0.115E+03 0.435E+02 0.255E+02 -.115E+03 -.634E+01 -.359E+01 -.660E+00 -.151E-03 -.309E-04 0.672E-03 0.342E+02 -.623E+02 0.150E+02 -.376E+02 0.698E+02 -.150E+02 0.337E+01 -.750E+01 0.404E-01 -.177E-04 0.177E-04 0.278E-03 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.850E+00 0.587E+01 0.456E+01 -.418E-04 0.131E-03 0.724E-03 0.342E+02 -.623E+02 0.150E+02 -.376E+02 0.698E+02 -.150E+02 0.337E+01 -.750E+01 0.404E-01 -.224E-04 0.328E-04 0.253E-03 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.850E+00 0.587E+01 0.456E+01 0.673E-04 0.520E-03 0.735E-03 -.673E+02 -.824E+01 0.652E+02 0.749E+02 0.821E+01 -.674E+02 -.755E+01 0.200E-01 0.221E+01 -.379E-04 0.651E-04 0.648E-03 -.250E+01 -.283E+01 0.159E+03 -.384E+00 0.336E+01 -.163E+03 0.290E+01 -.508E+00 0.458E+01 0.110E-03 -.111E-04 0.542E-03 -.673E+02 -.824E+01 0.652E+02 0.749E+02 0.821E+01 -.674E+02 -.755E+01 0.200E-01 0.221E+01 -.494E-04 0.323E-04 0.556E-03 -.250E+01 -.283E+01 0.159E+03 -.384E+00 0.336E+01 -.163E+03 0.290E+01 -.508E+00 0.458E+01 0.363E-03 -.173E-04 0.836E-03 0.306E+02 0.332E+02 0.828E+02 -.330E+02 -.377E+02 -.868E+02 0.242E+01 0.440E+01 0.401E+01 -.114E-03 0.938E-04 0.905E-03 -.610E+02 -.382E+02 0.108E+03 0.678E+02 0.424E+02 -.109E+03 -.680E+01 -.418E+01 0.123E+01 0.151E-03 -.325E-04 0.557E-03 0.306E+02 0.332E+02 0.828E+02 -.330E+02 -.377E+02 -.868E+02 0.242E+01 0.440E+01 0.401E+01 -.857E-04 0.104E-03 0.765E-03 -.610E+02 -.382E+02 0.108E+03 0.678E+02 0.424E+02 -.109E+03 -.680E+01 -.418E+01 0.123E+01 0.183E-03 0.756E-05 0.614E-03 0.501E+01 -.168E+02 -.455E+02 -.628E+01 0.207E+02 0.403E+02 0.131E+01 -.394E+01 0.525E+01 0.147E-04 0.103E-04 0.376E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.185E+01 0.565E-04 0.502E-04 0.435E-03 0.501E+01 -.168E+02 -.455E+02 -.628E+01 0.207E+02 0.403E+02 0.131E+01 -.394E+01 0.525E+01 0.149E-04 0.877E-05 0.379E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.751E+02 0.153E+03 0.829E+00 0.755E+01 0.185E+01 0.563E-04 0.505E-04 0.434E-03 -.487E+02 0.146E+02 -.971E+02 0.547E+02 -.185E+02 0.955E+02 -.602E+01 0.387E+01 0.166E+01 -.652E-04 -.472E-04 0.511E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.135E+03 -.579E+01 -.203E+01 0.378E+01 -.371E-04 0.696E-04 0.452E-03 -.487E+02 0.146E+02 -.971E+02 0.547E+02 -.185E+02 0.955E+02 -.602E+01 0.387E+01 0.166E+01 -.656E-04 -.494E-04 0.512E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.135E+03 -.579E+01 -.203E+01 0.378E+01 -.375E-04 0.689E-04 0.451E-03 0.420E+02 0.188E+02 -.112E+03 -.475E+02 -.227E+02 0.110E+03 0.551E+01 0.392E+01 0.151E+01 -.101E-03 -.110E-03 0.516E-03 0.716E+02 -.291E+02 -.210E+03 -.788E+02 0.322E+02 0.213E+03 0.724E+01 -.310E+01 -.280E+01 0.115E-03 0.115E-03 0.519E-03 0.420E+02 0.188E+02 -.112E+03 -.475E+02 -.227E+02 0.110E+03 0.551E+01 0.392E+01 0.151E+01 -.101E-03 -.108E-03 0.515E-03 0.716E+02 -.291E+02 -.210E+03 -.788E+02 0.322E+02 0.213E+03 0.724E+01 -.310E+01 -.280E+01 0.115E-03 0.116E-03 0.519E-03 -.329E+01 -.176E+02 -.513E+02 0.438E+01 0.216E+02 0.458E+02 -.110E+01 -.402E+01 0.546E+01 0.107E-03 0.168E-03 0.443E-03 0.699E+01 0.489E+02 -.131E+03 -.875E+01 -.548E+02 0.127E+03 0.176E+01 0.590E+01 0.385E+01 0.215E-04 -.535E-04 0.400E-03 -.329E+01 -.176E+02 -.513E+02 0.438E+01 0.216E+02 0.458E+02 -.110E+01 -.402E+01 0.546E+01 0.107E-03 0.169E-03 0.440E-03 0.699E+01 0.489E+02 -.131E+03 -.875E+01 -.548E+02 0.127E+03 0.176E+01 0.590E+01 0.385E+01 0.211E-04 -.539E-04 0.401E-03 0.625E+02 -.443E+02 -.223E+03 -.687E+02 0.485E+02 0.226E+03 0.619E+01 -.426E+01 -.380E+01 0.467E-04 -.790E-04 0.268E-03 0.384E+02 0.593E+01 -.586E+01 -.449E+02 -.696E+01 0.145E+01 0.655E+01 0.102E+01 0.439E+01 -.695E-04 -.672E-04 0.263E-03 0.625E+02 -.443E+02 -.223E+03 -.687E+02 0.485E+02 0.226E+03 0.619E+01 -.426E+01 -.380E+01 0.466E-04 -.788E-04 0.268E-03 0.384E+02 0.593E+01 -.586E+01 -.449E+02 -.696E+01 0.145E+01 0.655E+01 0.102E+01 0.439E+01 -.708E-04 -.622E-04 0.266E-03 -.360E+02 0.492E+02 -.239E+03 0.396E+02 -.546E+02 0.244E+03 -.359E+01 0.545E+01 -.529E+01 -.267E-04 0.752E-04 0.183E-03 -.324E+02 0.193E+02 -.113E+02 0.386E+02 -.218E+02 0.751E+01 -.630E+01 0.240E+01 0.380E+01 0.789E-04 0.887E-04 0.388E-03 -.360E+02 0.492E+02 -.239E+03 0.396E+02 -.546E+02 0.244E+03 -.359E+01 0.545E+01 -.529E+01 -.267E-04 0.749E-04 0.183E-03 -.324E+02 0.193E+02 -.113E+02 0.386E+02 -.218E+02 0.751E+01 -.630E+01 0.240E+01 0.380E+01 0.797E-04 0.842E-04 0.383E-03 ----------------------------------------------------------------------------------------------- 0.195E+02 0.476E+02 0.100E+03 -.227E-12 0.217E-12 -.868E-11 -.195E+02 -.476E+02 -.101E+03 0.526E-02 0.131E-01 0.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14303 -0.10716 15.12588 0.005556 0.001963 -0.001282 3.46221 4.84313 15.12588 0.005556 0.001963 -0.001282 6.90740 9.11549 21.19266 0.027614 0.004701 0.005375 3.30216 4.16519 21.19266 0.027614 0.004701 0.005375 3.16400 8.14449 18.87906 -0.037640 -0.028027 0.054938 3.84157 1.62716 12.60606 0.045165 0.016496 -0.037249 6.76923 3.19419 18.87906 -0.037640 -0.028027 0.054938 0.23633 6.57745 12.60606 0.045165 0.016496 -0.037249 0.80970 2.39156 18.71268 -0.006232 -0.001522 0.013047 6.38400 7.58158 12.38574 -0.013692 -0.024744 -0.005043 4.41493 7.34185 18.71268 -0.006232 -0.001522 0.013047 2.77876 2.63129 12.38574 -0.013692 -0.024744 -0.005043 3.23191 8.79630 20.28977 0.008654 -0.001614 -0.007074 3.85674 0.54571 11.65287 -0.010615 -0.006102 0.034884 6.83714 3.84600 20.28977 0.008654 -0.001614 -0.007074 0.25151 5.49600 11.65287 -0.010615 -0.006102 0.034884 3.05071 9.18999 17.89082 -0.000391 0.050995 -0.024860 3.61754 1.02266 14.04225 -0.019630 -0.010820 -0.019563 6.65595 4.23969 17.89082 -0.000391 0.050995 -0.024860 0.01230 5.97296 14.04225 -0.019630 -0.010820 -0.019563 2.00587 7.21085 18.89805 0.028282 0.010791 0.006806 5.17606 2.33865 12.69537 0.001589 -0.010826 0.014311 5.61110 2.26056 18.89805 0.028282 0.010791 0.006806 1.57083 7.28895 12.69537 0.001589 -0.010826 0.014311 1.26388 0.75705 16.41629 -0.008536 0.008511 -0.007475 5.38852 8.89203 14.31362 -0.011514 -0.033927 -0.002852 4.86912 5.70735 16.41629 -0.008536 0.008511 -0.007475 1.78328 3.94173 14.31362 -0.011514 -0.033927 -0.002852 2.04292 5.01307 16.80755 -0.022907 0.017597 0.006265 4.86017 4.75057 13.73768 -0.026303 -0.010713 0.004724 5.64815 0.06277 16.80755 -0.022907 0.017597 0.006265 1.25494 9.70087 13.73768 -0.026303 -0.010713 0.004724 0.53236 7.80682 15.84308 0.023471 -0.003010 -0.028533 6.62042 1.92786 14.72475 0.005954 0.001942 -0.014610 4.13759 2.85652 15.84308 0.023471 -0.003010 -0.028533 3.01519 6.87815 14.72475 0.005954 0.001942 -0.014610 1.16994 0.61458 20.57426 0.020859 0.023277 -0.002603 1.31123 7.94324 21.92441 -0.035137 0.000333 0.005164 4.77517 5.56488 20.57426 0.020859 0.023277 -0.002603 4.91647 2.99294 21.92441 -0.035137 0.000333 0.005164 1.69137 5.41622 20.78026 -0.021661 -0.010441 -0.032095 2.01330 2.73263 22.07358 -0.058248 -0.022906 -0.011529 5.29660 0.46592 20.78026 -0.021661 -0.010441 -0.032095 5.61854 7.68293 22.07358 -0.058248 -0.022906 -0.011529 3.41928 5.05869 23.14519 0.020140 0.000085 0.003104 3.23885 3.24311 19.43269 -0.013417 -0.009627 -0.023160 7.02452 0.10840 23.14519 0.020140 0.000085 0.003104 6.84409 8.19341 19.43269 -0.013417 -0.009627 -0.023160 0.97598 1.38036 17.10920 0.026573 -0.008293 0.011116 5.71006 8.36949 13.47801 0.004108 0.003874 -0.013999 4.58121 6.33065 17.10920 0.026573 -0.008293 0.011116 2.10482 3.41920 13.47801 0.004108 0.003874 -0.013999 1.93581 0.18208 16.83474 -0.005965 -0.004515 0.010938 4.71067 9.57929 14.04081 -0.015284 0.018743 -0.007238 5.54105 5.13237 16.83474 -0.005965 -0.004515 0.010938 1.10543 4.62899 14.04081 -0.015284 0.018743 -0.007238 1.35985 4.42784 16.42280 0.000900 -0.000409 0.003664 5.73374 5.22804 13.82319 0.016663 -0.002940 0.005625 4.96509 9.37814 16.42280 0.000900 -0.000409 0.003664 2.12850 0.27775 13.82319 0.016663 -0.002940 0.005625 1.62327 5.89852 16.79194 0.006752 0.018363 -0.003174 4.98890 3.96179 13.14074 0.001551 -0.019612 -0.006038 5.22851 0.94823 16.79194 0.006752 0.018363 -0.003174 1.38367 8.91208 13.14074 0.001551 -0.019612 -0.006038 1.48054 7.80077 15.56041 -0.012194 0.006818 0.020370 6.06024 2.04130 13.84318 0.004235 0.003267 0.008480 5.08578 2.85047 15.56041 -0.012194 0.006818 0.020370 2.45501 6.99160 13.84318 0.004235 0.003267 0.008480 0.16886 7.10416 15.18622 0.002157 0.002595 0.006736 0.23578 2.43710 14.56566 -0.011311 -0.000296 -0.007448 3.77410 2.15386 15.18622 0.002157 0.002595 0.006736 3.84102 7.38739 14.56566 -0.011311 -0.000296 -0.007448 0.98006 1.21233 19.77226 0.017225 -0.009313 0.015618 1.21373 6.98932 21.67817 0.009273 -0.021341 0.008918 4.58529 6.16263 19.77226 0.017225 -0.009313 0.015618 4.81896 2.03903 21.67817 0.009273 -0.021341 0.008918 1.98714 0.08700 20.33680 0.007113 0.016112 0.009690 2.11436 8.21440 21.38509 0.009964 0.003438 -0.002770 5.59237 5.03730 20.33680 0.007113 0.016112 0.009690 5.71960 3.26411 21.38509 0.009964 0.003438 -0.002770 0.88931 4.84582 20.54658 0.032630 0.005940 -0.005490 1.16476 3.08586 22.39055 -0.016151 0.002307 -0.005302 4.49455 -0.10447 20.54658 0.032630 0.005940 -0.005490 4.77000 8.03615 22.39055 -0.016151 0.002307 -0.005302 1.84709 6.00977 19.97164 0.012367 0.002776 0.030656 1.74919 1.92460 21.53787 0.021794 0.019264 0.004869 5.45233 1.05947 19.97164 0.012367 0.002776 0.030656 5.35443 6.87489 21.53787 0.021794 0.019264 0.004869 2.70547 5.53215 23.60516 -0.022527 0.006783 -0.011466 2.43111 3.11002 18.88258 0.019724 0.006749 0.005467 6.31071 0.58185 23.60516 -0.022527 0.006783 -0.011466 6.03634 8.06032 18.88258 0.019724 0.006749 0.005467 0.20829 -0.51576 23.78085 0.004767 0.005617 -0.000930 0.43660 7.88366 18.94145 -0.015726 -0.018338 -0.008983 3.81353 4.43453 23.78085 0.004767 0.005617 -0.000930 4.04184 2.93336 18.94145 -0.015726 -0.018338 -0.008983 ----------------------------------------------------------------------------------- total drift: 0.002036 -0.001935 0.003606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5979684068 eV energy without entropy= -504.5851100872 energy(sigma->0) = -504.59153925 d Force = 0.2415949E-03[ 0.286E-04, 0.455E-03] d Energy = 0.2465254E-03-0.493E-05 d Force =-0.3601110E+01[-0.360E+01,-0.361E+01] d Ewald =-0.3601110E+01 0.334E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1283759E-02 (-0.6995356E-01) number of electron 320.0000000 magnetization augmentation part 24.2873809 magnetization free energy = -0.499354563413E+03 energy without entropy= -0.499341987394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1388252E-02 (-0.1469522E-02) number of electron 320.0000000 magnetization augmentation part 24.2843946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.499355951665E+03 energy without entropy= -0.499342374770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1250948E-03 (-0.3844356E-04) number of electron 320.0000000 magnetization augmentation part 24.2940753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 1.0002 0.3562 free energy = -0.499356076760E+03 energy without entropy= -0.499345810036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2034524E-03 (-0.2049816E-04) number of electron 320.0000000 magnetization augmentation part 24.2843398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 1.9099 0.9798 0.2333 free energy = -0.499355873308E+03 energy without entropy= -0.499342215303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3487590E-04 (-0.1209715E-04) number of electron 320.0000000 magnetization augmentation part 24.2875797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 2.2419 1.0349 1.0349 0.2311 free energy = -0.499355838432E+03 energy without entropy= -0.499343200982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1892255E-05 (-0.2743267E-05) number of electron 320.0000000 magnetization augmentation part 24.2875797 magnetization free energy = -0.499355840324E+03 energy without entropy= -0.499342992046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5258 2 -41.5258 3 -44.5241 4 -44.5241 5 -99.8448 6 -96.0003 7 -99.8448 8 -96.0003 9 -79.6398 10 -75.6936 11 -79.6398 12 -75.6936 13 -79.8484 14 -75.2900 15 -79.8484 16 -75.2901 17 -79.1751 18 -76.1448 19 -79.1751 20 -76.1448 21 -79.5234 22 -75.9291 23 -79.5234 24 -75.9291 25 -78.3573 26 -77.0340 27 -78.3573 28 -77.0340 29 -78.5802 30 -76.5427 31 -78.5802 32 -76.5427 33 -77.4943 34 -77.3392 35 -77.4943 36 -77.3392 37 -80.5699 38 -80.5667 39 -80.5699 40 -80.5667 41 -80.4577 42 -80.8417 43 -80.4577 44 -80.8417 45 -81.7275 46 -79.8003 47 -81.7275 48 -79.8003 49 -42.2868 50 -39.4890 51 -42.2868 52 -39.4890 53 -42.0965 54 -40.2246 55 -42.0965 56 -40.2246 57 -42.3249 58 -39.7890 59 -42.3249 60 -39.7890 61 -42.2885 62 -39.7330 63 -42.2885 64 -39.7330 65 -41.2047 66 -39.6007 67 -41.2047 68 -39.6007 69 -40.1709 70 -41.0933 71 -40.1709 72 -41.0933 73 -43.3641 74 -44.1010 75 -43.3641 76 -44.1010 77 -43.8427 78 -43.7707 79 -43.8427 80 -43.7707 81 -43.4952 82 -44.9417 83 -43.4952 84 -44.9417 85 -43.3831 86 -43.8387 87 -43.3831 88 -43.8387 89 -45.6032 90 -43.1900 91 -45.6032 92 -43.1900 93 -45.4738 94 -43.0689 95 -45.4738 96 -43.0689 E-fermi : -1.8180 XC(G=0): -4.3016 alpha+bet : -3.1374 Fermi energy: -1.8179881433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2893 2.00000 2 -28.2723 2.00000 3 -26.4054 2.00000 4 -26.3985 2.00000 5 -25.6288 2.00000 6 -25.5902 2.00000 7 -25.3594 2.00000 8 -25.3363 2.00000 9 -25.2143 2.00000 10 -25.0551 2.00000 11 -24.9098 2.00000 12 -24.9065 2.00000 13 -24.4655 2.00000 14 -24.4603 2.00000 15 -24.4107 2.00000 16 -24.3902 2.00000 17 -24.1351 2.00000 18 -24.1336 2.00000 19 -24.1048 2.00000 20 -24.0982 2.00000 21 -23.9345 2.00000 22 -23.8171 2.00000 23 -23.3360 2.00000 24 -23.3217 2.00000 25 -23.1075 2.00000 26 -23.0942 2.00000 27 -22.1683 2.00000 28 -22.1643 2.00000 29 -21.8072 2.00000 30 -21.8055 2.00000 31 -21.5696 2.00000 32 -21.4829 2.00000 33 -21.2269 2.00000 34 -21.1325 2.00000 35 -20.3296 2.00000 36 -20.2854 2.00000 37 -20.2597 2.00000 38 -20.2263 2.00000 39 -20.0963 2.00000 40 -20.0134 2.00000 41 -14.6255 2.00000 42 -14.3067 2.00000 43 -14.2902 2.00000 44 -14.1949 2.00000 45 -13.6397 2.00000 46 -13.4787 2.00000 47 -13.2808 2.00000 48 -13.2130 2.00000 49 -13.1405 2.00000 50 -12.8111 2.00000 51 -12.7795 2.00000 52 -12.6550 2.00000 53 -12.5581 2.00000 54 -12.4909 2.00000 55 -11.8690 2.00000 56 -11.7057 2.00000 57 -11.5392 2.00000 58 -11.4480 2.00000 59 -11.3830 2.00000 60 -11.3294 2.00000 61 -11.2819 2.00000 62 -11.1177 2.00000 63 -11.0365 2.00000 64 -10.9747 2.00000 65 -10.8130 2.00000 66 -10.7676 2.00000 67 -10.6073 2.00000 68 -10.5783 2.00000 69 -10.4440 2.00000 70 -10.3330 2.00000 71 -10.1997 2.00000 72 -10.0637 2.00000 73 -10.0045 2.00000 74 -9.9662 2.00000 75 -9.9316 2.00000 76 -9.9089 2.00000 77 -9.8624 2.00000 78 -9.7493 2.00000 79 -9.6497 2.00000 80 -9.5816 2.00000 81 -9.5696 2.00000 82 -9.4898 2.00000 83 -9.4347 2.00000 84 -9.3910 2.00000 85 -9.1448 2.00000 86 -8.6762 2.00000 87 -8.6606 2.00000 88 -8.4969 2.00000 89 -8.4839 2.00000 90 -8.3762 2.00000 91 -8.3123 2.00000 92 -8.2774 2.00000 93 -8.2274 2.00000 94 -8.1838 2.00000 95 -8.1311 2.00000 96 -8.1148 2.00000 97 -7.9817 2.00000 98 -7.9787 2.00000 99 -7.8850 2.00000 100 -7.8104 2.00000 101 -7.7773 2.00000 102 -7.7516 2.00000 103 -7.7144 2.00000 104 -7.7128 2.00000 105 -7.6473 2.00000 106 -7.6356 2.00000 107 -7.6242 2.00000 108 -7.5653 2.00000 109 -7.5405 2.00000 110 -7.4992 2.00000 111 -7.4893 2.00000 112 -7.4488 2.00000 113 -7.4300 2.00000 114 -7.2260 2.00000 115 -7.0917 2.00000 116 -6.9350 2.00000 117 -6.7657 2.00000 118 -6.7368 2.00000 119 -6.6997 2.00000 120 -6.6707 2.00000 121 -6.6253 2.00000 122 -6.5922 2.00000 123 -6.5042 2.00000 124 -6.4181 2.00000 125 -6.2513 2.00000 126 -6.0874 2.00000 127 -6.0097 2.00000 128 -5.9749 2.00000 129 -5.9016 2.00000 130 -5.9015 2.00000 131 -5.8560 2.00000 132 -5.7823 2.00000 133 -5.3942 2.00000 134 -5.3210 2.00000 135 -5.2426 2.00000 136 -5.1984 2.00000 137 -4.9979 2.00000 138 -4.9400 2.00000 139 -4.8561 2.00000 140 -4.7171 2.00000 141 -4.5291 2.00000 142 -4.4372 2.00000 143 -4.3889 2.00000 144 -4.2860 2.00000 145 -4.2150 2.00000 146 -4.1508 2.00000 147 -3.9154 2.00000 148 -3.8871 2.00000 149 -3.7669 2.00000 150 -3.7590 2.00000 151 -3.6632 2.00000 152 -3.6599 2.00000 153 -3.4624 2.00000 154 -3.3881 2.00000 155 -2.4625 2.00000 156 -2.3867 2.00000 157 -2.2016 2.00000 158 -2.1097 2.00000 159 -1.8998 1.97930 160 -1.8677 1.84015 161 -1.8022 0.65425 162 -0.5831 0.00000 163 -0.0704 0.00000 164 -0.0417 0.00000 165 0.6361 0.00000 166 1.0152 0.00000 167 1.4536 0.00000 168 1.5622 0.00000 169 1.7500 0.00000 170 1.8580 0.00000 171 2.0451 0.00000 172 2.1787 0.00000 173 2.4342 0.00000 174 2.4756 0.00000 175 2.6692 0.00000 176 2.6968 0.00000 177 2.8115 0.00000 178 2.9037 0.00000 179 2.9802 0.00000 180 3.0776 0.00000 181 3.0888 0.00000 182 3.1958 0.00000 183 3.2031 0.00000 184 3.3272 0.00000 185 3.3718 0.00000 186 3.4979 0.00000 187 3.5265 0.00000 188 3.6361 0.00000 189 3.6412 0.00000 190 3.8079 0.00000 191 3.8138 0.00000 192 4.0100 0.00000 193 4.0436 0.00000 194 4.1636 0.00000 195 4.1994 0.00000 196 4.2525 0.00000 197 4.3230 0.00000 198 4.3772 0.00000 199 4.5165 0.00000 200 4.5734 0.00000 201 4.6250 0.00000 202 4.7268 0.00000 203 4.9208 0.00000 204 4.9299 0.00000 205 5.0007 0.00000 206 5.0743 0.00000 207 5.1215 0.00000 208 5.2458 0.00000 209 5.3415 0.00000 210 5.3462 0.00000 211 5.4037 0.00000 212 5.4216 0.00000 213 5.4759 0.00000 214 5.6176 0.00000 215 5.6248 0.00000 216 5.6712 0.00000 217 5.7268 0.00000 218 5.7319 0.00000 219 5.7933 0.00000 220 5.8696 0.00000 221 5.8847 0.00000 222 5.9483 0.00000 223 5.9713 0.00000 224 6.0420 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2743 2.00000 3 -26.4035 2.00000 4 -26.4000 2.00000 5 -25.6194 2.00000 6 -25.6001 2.00000 7 -25.3561 2.00000 8 -25.3448 2.00000 9 -25.1758 2.00000 10 -25.0920 2.00000 11 -24.9238 2.00000 12 -24.9233 2.00000 13 -24.5182 2.00000 14 -24.5096 2.00000 15 -24.4049 2.00000 16 -24.3946 2.00000 17 -24.1787 2.00000 18 -24.1716 2.00000 19 -24.0160 2.00000 20 -23.9897 2.00000 21 -23.8922 2.00000 22 -23.8191 2.00000 23 -23.3361 2.00000 24 -23.3289 2.00000 25 -23.1025 2.00000 26 -23.0956 2.00000 27 -22.1649 2.00000 28 -22.1625 2.00000 29 -21.8329 2.00000 30 -21.8317 2.00000 31 -21.5271 2.00000 32 -21.4825 2.00000 33 -21.1983 2.00000 34 -21.1542 2.00000 35 -20.3125 2.00000 36 -20.2865 2.00000 37 -20.2666 2.00000 38 -20.2538 2.00000 39 -20.0683 2.00000 40 -20.0272 2.00000 41 -14.6048 2.00000 42 -14.4221 2.00000 43 -14.3006 2.00000 44 -14.2938 2.00000 45 -13.6313 2.00000 46 -13.5379 2.00000 47 -13.2833 2.00000 48 -13.2321 2.00000 49 -12.9676 2.00000 50 -12.9655 2.00000 51 -12.8783 2.00000 52 -12.7580 2.00000 53 -12.5003 2.00000 54 -12.3427 2.00000 55 -11.8230 2.00000 56 -11.7811 2.00000 57 -11.4779 2.00000 58 -11.4457 2.00000 59 -11.2433 2.00000 60 -11.2122 2.00000 61 -11.1490 2.00000 62 -11.0889 2.00000 63 -10.9914 2.00000 64 -10.9310 2.00000 65 -10.8068 2.00000 66 -10.7116 2.00000 67 -10.6657 2.00000 68 -10.5926 2.00000 69 -10.4775 2.00000 70 -10.4088 2.00000 71 -10.1398 2.00000 72 -10.0324 2.00000 73 -9.9929 2.00000 74 -9.9505 2.00000 75 -9.9252 2.00000 76 -9.8964 2.00000 77 -9.7969 2.00000 78 -9.7749 2.00000 79 -9.7119 2.00000 80 -9.6676 2.00000 81 -9.5354 2.00000 82 -9.4520 2.00000 83 -9.4440 2.00000 84 -9.3558 2.00000 85 -9.1084 2.00000 86 -8.8233 2.00000 87 -8.6373 2.00000 88 -8.5187 2.00000 89 -8.4797 2.00000 90 -8.3982 2.00000 91 -8.3347 2.00000 92 -8.3095 2.00000 93 -8.1878 2.00000 94 -8.1724 2.00000 95 -8.0837 2.00000 96 -8.0657 2.00000 97 -7.9550 2.00000 98 -7.9502 2.00000 99 -7.9415 2.00000 100 -7.9079 2.00000 101 -7.8409 2.00000 102 -7.8151 2.00000 103 -7.7640 2.00000 104 -7.7270 2.00000 105 -7.6964 2.00000 106 -7.6014 2.00000 107 -7.6009 2.00000 108 -7.5517 2.00000 109 -7.5314 2.00000 110 -7.5178 2.00000 111 -7.4587 2.00000 112 -7.4554 2.00000 113 -7.3892 2.00000 114 -7.3391 2.00000 115 -7.0043 2.00000 116 -6.9716 2.00000 117 -6.7672 2.00000 118 -6.7472 2.00000 119 -6.6773 2.00000 120 -6.6434 2.00000 121 -6.6420 2.00000 122 -6.6123 2.00000 123 -6.3796 2.00000 124 -6.3743 2.00000 125 -6.2222 2.00000 126 -6.1306 2.00000 127 -6.1006 2.00000 128 -6.0615 2.00000 129 -5.9005 2.00000 130 -5.8948 2.00000 131 -5.8828 2.00000 132 -5.8775 2.00000 133 -5.4273 2.00000 134 -5.3743 2.00000 135 -5.2225 2.00000 136 -5.1857 2.00000 137 -4.9814 2.00000 138 -4.9571 2.00000 139 -4.8449 2.00000 140 -4.7787 2.00000 141 -4.4982 2.00000 142 -4.4643 2.00000 143 -4.3310 2.00000 144 -4.2845 2.00000 145 -4.2246 2.00000 146 -4.2110 2.00000 147 -3.9090 2.00000 148 -3.9087 2.00000 149 -3.7551 2.00000 150 -3.7384 2.00000 151 -3.6780 2.00000 152 -3.6730 2.00000 153 -3.4342 2.00000 154 -3.3958 2.00000 155 -2.4344 2.00000 156 -2.3975 2.00000 157 -2.1750 2.00000 158 -2.1299 2.00000 159 -1.8981 1.97647 160 -1.8822 1.93051 161 -1.4607 0.00000 162 -0.7100 0.00000 163 -0.0262 0.00000 164 0.2291 0.00000 165 0.4280 0.00000 166 0.9134 0.00000 167 1.1284 0.00000 168 1.5141 0.00000 169 1.5967 0.00000 170 1.8370 0.00000 171 2.1470 0.00000 172 2.3331 0.00000 173 2.4170 0.00000 174 2.5295 0.00000 175 2.6625 0.00000 176 2.7305 0.00000 177 2.8293 0.00000 178 2.9060 0.00000 179 3.1090 0.00000 180 3.1644 0.00000 181 3.2458 0.00000 182 3.3075 0.00000 183 3.3407 0.00000 184 3.3574 0.00000 185 3.3870 0.00000 186 3.4161 0.00000 187 3.5508 0.00000 188 3.6635 0.00000 189 3.7980 0.00000 190 3.8441 0.00000 191 3.8537 0.00000 192 3.9425 0.00000 193 4.0514 0.00000 194 4.1179 0.00000 195 4.1501 0.00000 196 4.3678 0.00000 197 4.4805 0.00000 198 4.5002 0.00000 199 4.5511 0.00000 200 4.6081 0.00000 201 4.6789 0.00000 202 4.7511 0.00000 203 4.8055 0.00000 204 4.8409 0.00000 205 4.8810 0.00000 206 5.0269 0.00000 207 5.0481 0.00000 208 5.1824 0.00000 209 5.1876 0.00000 210 5.2939 0.00000 211 5.4001 0.00000 212 5.4251 0.00000 213 5.4763 0.00000 214 5.5027 0.00000 215 5.5882 0.00000 216 5.6184 0.00000 217 5.6836 0.00000 218 5.8018 0.00000 219 5.8183 0.00000 220 5.8373 0.00000 221 5.9319 0.00000 222 5.9356 0.00000 223 6.0169 0.00000 224 6.1070 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2808 2.00000 2 -28.2808 2.00000 3 -26.4019 2.00000 4 -26.4019 2.00000 5 -25.6068 2.00000 6 -25.6068 2.00000 7 -25.3746 2.00000 8 -25.3746 2.00000 9 -25.0896 2.00000 10 -25.0896 2.00000 11 -24.9321 2.00000 12 -24.9321 2.00000 13 -24.4633 2.00000 14 -24.4633 2.00000 15 -24.4005 2.00000 16 -24.4005 2.00000 17 -24.1350 2.00000 18 -24.1350 2.00000 19 -24.1042 2.00000 20 -24.1042 2.00000 21 -23.8683 2.00000 22 -23.8683 2.00000 23 -23.3290 2.00000 24 -23.3290 2.00000 25 -23.1016 2.00000 26 -23.1016 2.00000 27 -22.1665 2.00000 28 -22.1665 2.00000 29 -21.8071 2.00000 30 -21.8071 2.00000 31 -21.5247 2.00000 32 -21.5247 2.00000 33 -21.1836 2.00000 34 -21.1836 2.00000 35 -20.3033 2.00000 36 -20.3032 2.00000 37 -20.2431 2.00000 38 -20.2431 2.00000 39 -20.0556 2.00000 40 -20.0556 2.00000 41 -14.4668 2.00000 42 -14.4668 2.00000 43 -14.2978 2.00000 44 -14.2978 2.00000 45 -13.3818 2.00000 46 -13.3818 2.00000 47 -13.3199 2.00000 48 -13.3199 2.00000 49 -13.0207 2.00000 50 -13.0207 2.00000 51 -12.7237 2.00000 52 -12.7237 2.00000 53 -12.5869 2.00000 54 -12.5869 2.00000 55 -11.6776 2.00000 56 -11.6776 2.00000 57 -11.5185 2.00000 58 -11.5185 2.00000 59 -11.3293 2.00000 60 -11.3293 2.00000 61 -11.2195 2.00000 62 -11.2195 2.00000 63 -10.9984 2.00000 64 -10.9984 2.00000 65 -10.7609 2.00000 66 -10.7608 2.00000 67 -10.6194 2.00000 68 -10.6194 2.00000 69 -10.5405 2.00000 70 -10.5405 2.00000 71 -10.0872 2.00000 72 -10.0872 2.00000 73 -9.9781 2.00000 74 -9.9781 2.00000 75 -9.8840 2.00000 76 -9.8840 2.00000 77 -9.6757 2.00000 78 -9.6757 2.00000 79 -9.6359 2.00000 80 -9.6359 2.00000 81 -9.5735 2.00000 82 -9.5735 2.00000 83 -9.4659 2.00000 84 -9.4659 2.00000 85 -8.9599 2.00000 86 -8.9599 2.00000 87 -8.5322 2.00000 88 -8.5322 2.00000 89 -8.4111 2.00000 90 -8.4111 2.00000 91 -8.2933 2.00000 92 -8.2933 2.00000 93 -8.2462 2.00000 94 -8.2462 2.00000 95 -8.0824 2.00000 96 -8.0824 2.00000 97 -7.9657 2.00000 98 -7.9657 2.00000 99 -7.8511 2.00000 100 -7.8511 2.00000 101 -7.8018 2.00000 102 -7.8018 2.00000 103 -7.6485 2.00000 104 -7.6485 2.00000 105 -7.6221 2.00000 106 -7.6221 2.00000 107 -7.5505 2.00000 108 -7.5505 2.00000 109 -7.5406 2.00000 110 -7.5406 2.00000 111 -7.5188 2.00000 112 -7.5188 2.00000 113 -7.3449 2.00000 114 -7.3449 2.00000 115 -7.0646 2.00000 116 -7.0646 2.00000 117 -6.8195 2.00000 118 -6.8195 2.00000 119 -6.6455 2.00000 120 -6.6455 2.00000 121 -6.6082 2.00000 122 -6.6082 2.00000 123 -6.4217 2.00000 124 -6.4217 2.00000 125 -6.1125 2.00000 126 -6.1125 2.00000 127 -6.0311 2.00000 128 -6.0311 2.00000 129 -5.9098 2.00000 130 -5.9098 2.00000 131 -5.8202 2.00000 132 -5.8202 2.00000 133 -5.3392 2.00000 134 -5.3392 2.00000 135 -5.2283 2.00000 136 -5.2283 2.00000 137 -4.9691 2.00000 138 -4.9691 2.00000 139 -4.7734 2.00000 140 -4.7734 2.00000 141 -4.4738 2.00000 142 -4.4738 2.00000 143 -4.3325 2.00000 144 -4.3325 2.00000 145 -4.2194 2.00000 146 -4.2194 2.00000 147 -3.9038 2.00000 148 -3.9038 2.00000 149 -3.7354 2.00000 150 -3.7353 2.00000 151 -3.6931 2.00000 152 -3.6931 2.00000 153 -3.4195 2.00000 154 -3.4195 2.00000 155 -2.4185 2.00000 156 -2.4185 2.00000 157 -2.1558 2.00000 158 -2.1558 2.00000 159 -1.8871 1.94955 160 -1.8871 1.94941 161 -1.4026 0.00000 162 -1.4026 0.00000 163 0.2997 0.00000 164 0.2997 0.00000 165 1.0858 0.00000 166 1.0858 0.00000 167 1.1368 0.00000 168 1.1368 0.00000 169 1.6559 0.00000 170 1.6559 0.00000 171 1.9743 0.00000 172 1.9743 0.00000 173 2.4446 0.00000 174 2.4446 0.00000 175 2.7622 0.00000 176 2.7622 0.00000 177 2.9397 0.00000 178 2.9397 0.00000 179 3.1344 0.00000 180 3.1344 0.00000 181 3.1941 0.00000 182 3.1941 0.00000 183 3.2973 0.00000 184 3.2973 0.00000 185 3.4013 0.00000 186 3.4013 0.00000 187 3.6260 0.00000 188 3.6260 0.00000 189 3.7333 0.00000 190 3.7333 0.00000 191 3.9709 0.00000 192 3.9709 0.00000 193 4.2385 0.00000 194 4.2385 0.00000 195 4.2982 0.00000 196 4.2982 0.00000 197 4.4113 0.00000 198 4.4113 0.00000 199 4.4623 0.00000 200 4.4623 0.00000 201 4.7227 0.00000 202 4.7227 0.00000 203 4.7971 0.00000 204 4.7971 0.00000 205 4.9458 0.00000 206 4.9458 0.00000 207 5.0318 0.00000 208 5.0318 0.00000 209 5.1118 0.00000 210 5.1118 0.00000 211 5.3136 0.00000 212 5.3136 0.00000 213 5.4471 0.00000 214 5.4471 0.00000 215 5.6462 0.00000 216 5.6462 0.00000 217 5.6913 0.00000 218 5.6913 0.00000 219 5.7399 0.00000 220 5.7399 0.00000 221 5.8792 0.00000 222 5.8792 0.00000 223 5.9311 0.00000 224 5.9311 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2796 2.00000 2 -28.2775 2.00000 3 -26.4022 2.00000 4 -26.4013 2.00000 5 -25.6160 2.00000 6 -25.5942 2.00000 7 -25.3828 2.00000 8 -25.3741 2.00000 9 -25.0955 2.00000 10 -25.0739 2.00000 11 -24.9807 2.00000 12 -24.9105 2.00000 13 -24.5232 2.00000 14 -24.5188 2.00000 15 -24.4001 2.00000 16 -24.3993 2.00000 17 -24.1795 2.00000 18 -24.1708 2.00000 19 -24.0218 2.00000 20 -23.9754 2.00000 21 -23.8888 2.00000 22 -23.8245 2.00000 23 -23.3328 2.00000 24 -23.3318 2.00000 25 -23.1057 2.00000 26 -23.0929 2.00000 27 -22.1639 2.00000 28 -22.1636 2.00000 29 -21.8397 2.00000 30 -21.8290 2.00000 31 -21.5184 2.00000 32 -21.4797 2.00000 33 -21.2089 2.00000 34 -21.1509 2.00000 35 -20.3140 2.00000 36 -20.2890 2.00000 37 -20.2610 2.00000 38 -20.2561 2.00000 39 -20.0698 2.00000 40 -20.0250 2.00000 41 -14.5593 2.00000 42 -14.5031 2.00000 43 -14.3025 2.00000 44 -14.2927 2.00000 45 -13.5492 2.00000 46 -13.4078 2.00000 47 -13.3097 2.00000 48 -13.2728 2.00000 49 -13.0610 2.00000 50 -13.0248 2.00000 51 -12.8556 2.00000 52 -12.7825 2.00000 53 -12.5379 2.00000 54 -12.3641 2.00000 55 -11.6983 2.00000 56 -11.6237 2.00000 57 -11.5202 2.00000 58 -11.5122 2.00000 59 -11.3106 2.00000 60 -11.2074 2.00000 61 -11.1483 2.00000 62 -11.0840 2.00000 63 -10.9742 2.00000 64 -10.9347 2.00000 65 -10.7991 2.00000 66 -10.7312 2.00000 67 -10.7001 2.00000 68 -10.6057 2.00000 69 -10.4892 2.00000 70 -10.4423 2.00000 71 -10.0599 2.00000 72 -10.0322 2.00000 73 -9.9682 2.00000 74 -9.9369 2.00000 75 -9.9143 2.00000 76 -9.9139 2.00000 77 -9.8062 2.00000 78 -9.7256 2.00000 79 -9.6979 2.00000 80 -9.5935 2.00000 81 -9.5914 2.00000 82 -9.5002 2.00000 83 -9.4396 2.00000 84 -9.3910 2.00000 85 -9.0276 2.00000 86 -9.0231 2.00000 87 -8.6270 2.00000 88 -8.5071 2.00000 89 -8.4401 2.00000 90 -8.4261 2.00000 91 -8.3913 2.00000 92 -8.2938 2.00000 93 -8.1763 2.00000 94 -8.1410 2.00000 95 -8.1221 2.00000 96 -8.0311 2.00000 97 -7.9846 2.00000 98 -7.9528 2.00000 99 -7.9207 2.00000 100 -7.9168 2.00000 101 -7.8119 2.00000 102 -7.7750 2.00000 103 -7.7115 2.00000 104 -7.6875 2.00000 105 -7.6488 2.00000 106 -7.6226 2.00000 107 -7.5685 2.00000 108 -7.5454 2.00000 109 -7.5258 2.00000 110 -7.5056 2.00000 111 -7.4714 2.00000 112 -7.4508 2.00000 113 -7.3989 2.00000 114 -7.3328 2.00000 115 -7.1138 2.00000 116 -7.0415 2.00000 117 -6.8621 2.00000 118 -6.7565 2.00000 119 -6.6523 2.00000 120 -6.6390 2.00000 121 -6.6209 2.00000 122 -6.5477 2.00000 123 -6.4427 2.00000 124 -6.2627 2.00000 125 -6.2000 2.00000 126 -6.1504 2.00000 127 -6.1259 2.00000 128 -6.0924 2.00000 129 -5.9146 2.00000 130 -5.9046 2.00000 131 -5.8794 2.00000 132 -5.8587 2.00000 133 -5.4563 2.00000 134 -5.3359 2.00000 135 -5.2034 2.00000 136 -5.1746 2.00000 137 -4.9650 2.00000 138 -4.9547 2.00000 139 -4.8454 2.00000 140 -4.8077 2.00000 141 -4.5114 2.00000 142 -4.4401 2.00000 143 -4.3511 2.00000 144 -4.2926 2.00000 145 -4.2183 2.00000 146 -4.1982 2.00000 147 -3.9166 2.00000 148 -3.8974 2.00000 149 -3.7767 2.00000 150 -3.7229 2.00000 151 -3.7012 2.00000 152 -3.6707 2.00000 153 -3.4204 2.00000 154 -3.3962 2.00000 155 -2.4539 2.00000 156 -2.3888 2.00000 157 -2.1759 2.00000 158 -2.1214 2.00000 159 -1.8898 1.95787 160 -1.8869 1.94883 161 -1.1566 0.00000 162 -1.0947 0.00000 163 -0.1438 0.00000 164 0.0368 0.00000 165 0.7651 0.00000 166 0.9896 0.00000 167 1.3301 0.00000 168 1.5851 0.00000 169 1.7817 0.00000 170 1.8869 0.00000 171 2.0160 0.00000 172 2.0716 0.00000 173 2.5185 0.00000 174 2.5283 0.00000 175 2.6030 0.00000 176 2.7525 0.00000 177 2.8104 0.00000 178 2.8647 0.00000 179 3.0280 0.00000 180 3.0633 0.00000 181 3.2219 0.00000 182 3.2614 0.00000 183 3.3039 0.00000 184 3.3664 0.00000 185 3.4114 0.00000 186 3.4163 0.00000 187 3.5882 0.00000 188 3.6224 0.00000 189 3.6955 0.00000 190 3.7494 0.00000 191 3.8626 0.00000 192 3.8744 0.00000 193 4.0827 0.00000 194 4.2039 0.00000 195 4.3068 0.00000 196 4.3179 0.00000 197 4.4334 0.00000 198 4.4928 0.00000 199 4.5651 0.00000 200 4.5743 0.00000 201 4.7233 0.00000 202 4.8046 0.00000 203 4.8364 0.00000 204 4.9455 0.00000 205 4.9845 0.00000 206 5.0102 0.00000 207 5.0462 0.00000 208 5.1374 0.00000 209 5.2588 0.00000 210 5.2887 0.00000 211 5.3701 0.00000 212 5.3820 0.00000 213 5.5078 0.00000 214 5.5097 0.00000 215 5.5659 0.00000 216 5.6224 0.00000 217 5.6620 0.00000 218 5.6978 0.00000 219 5.7660 0.00000 220 5.8245 0.00000 221 5.8376 0.00000 222 5.9059 0.00000 223 5.9642 0.00000 224 5.9767 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.001 -0.007 -0.000 0.001 6.918 -0.001 0.002 10.350 -0.001 -0.004 10.352 0.000 -0.001 14.570 0.000 -0.002 0.006 0.023 0.000 10.353 0.002 0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.000 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 0.005 -0.040 0.023 -0.001 0.005 -0.004 0.010 0.012 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.004 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.001 0.012 0.010 0.012 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.007 0.021 -0.001 -0.012 -0.009 0.004 0.001 0.001 -0.001 0.010 0.012 0.008 -0.007 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.24337 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78909.86860 79101.50903-85622.87490 -313.57503 551.85337 112.00805 Hartree 83719.26650 83974.56747-78021.75358 -125.01443 259.33243 90.26213 E(xc) -1470.14467 -1470.36246 -1472.99177 -1.01126 1.57303 0.19013 Local ************************159301.03761 390.58486 -739.23808 -204.55779 n-local -843.91720 -837.65424 -852.94748 -2.09002 1.87328 0.65683 augment 206.61780 210.68968 218.64811 3.07945 -4.75568 0.25807 Kinetic 6061.31850 6106.29105 6241.24135 48.21614 -70.10467 1.21868 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69004 -6.72026 -5.85361 0.02792 0.14011 -0.07484 ------------------------------------------------------------------------------------- Total 2.84904 -2.47926 -2.75562 0.21763 0.67378 -0.03874 in kB 2.45930 -2.14010 -2.37866 0.18786 0.58161 -0.03344 external pressure = -0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.336E+01 -.678E+00 0.148E+03 -.256E+01 0.887E+00 -.149E+03 -.822E+00 -.210E+00 0.136E+01 0.273E-03 -.166E-03 -.290E-02 0.336E+01 -.677E+00 0.148E+03 -.256E+01 0.887E+00 -.149E+03 -.822E+00 -.210E+00 0.136E+01 0.299E-03 -.294E-03 -.291E-02 0.320E+01 -.260E+01 -.279E+03 -.341E+01 0.204E+01 0.278E+03 0.234E+00 0.582E+00 0.129E+01 0.762E-04 -.756E-04 -.112E-02 0.320E+01 -.260E+01 -.279E+03 -.341E+01 0.204E+01 0.278E+03 0.234E+00 0.582E+00 0.129E+01 0.764E-04 -.778E-04 -.112E-02 -.634E+01 -.116E+02 -.290E+03 0.508E+01 0.131E+02 0.284E+03 0.122E+01 -.154E+01 0.552E+01 0.872E-04 -.596E-03 -.305E-02 0.473E+01 0.617E+01 0.994E+03 -.616E+01 -.867E+01 -.100E+04 0.145E+01 0.250E+01 0.624E+01 -.866E-03 -.143E-02 -.384E-02 -.634E+01 -.116E+02 -.290E+03 0.508E+01 0.131E+02 0.284E+03 0.122E+01 -.154E+01 0.552E+01 0.821E-04 -.614E-03 -.307E-02 0.473E+01 0.617E+01 0.994E+03 -.616E+01 -.867E+01 -.100E+04 0.145E+01 0.250E+01 0.624E+01 -.936E-03 -.144E-02 -.296E-02 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.864E+01 0.424E-04 0.249E-02 -.156E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.320E+02 -.286E+02 0.154E+02 -.316E-02 -.508E-02 -.298E-02 -.187E+03 0.106E+03 -.202E+03 0.222E+03 -.127E+03 0.193E+03 -.354E+02 0.209E+02 0.864E+01 0.408E-04 0.249E-02 -.153E-02 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.189E+03 -.112E+04 0.320E+02 -.286E+02 0.154E+02 -.263E-02 -.584E-02 -.303E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.861E+03 -.353E+01 -.129E+02 -.315E+02 0.664E-03 -.171E-03 -.128E-02 -.389E+01 0.223E+03 0.127E+04 0.452E+01 -.263E+03 -.131E+04 -.639E+00 0.396E+02 0.363E+02 -.412E-03 -.226E-02 0.639E-02 -.335E+02 -.100E+03 -.829E+03 0.370E+02 0.113E+03 0.861E+03 -.353E+01 -.129E+02 -.315E+02 0.663E-03 -.181E-03 -.128E-02 -.389E+01 0.223E+03 0.127E+04 0.452E+01 -.263E+03 -.131E+04 -.639E+00 0.396E+02 0.363E+02 -.424E-03 -.310E-02 0.612E-02 0.701E+01 -.186E+03 0.793E+02 -.878E+01 0.223E+03 -.114E+03 0.177E+01 -.367E+02 0.347E+02 -.765E-03 0.396E-02 -.237E-02 0.555E+02 0.109E+03 0.497E+03 -.607E+02 -.123E+03 -.467E+03 0.518E+01 0.138E+02 -.298E+02 -.340E-02 0.690E-04 -.770E-02 0.701E+01 -.186E+03 0.793E+02 -.878E+01 0.223E+03 -.114E+03 0.177E+01 -.367E+02 0.347E+02 -.777E-03 0.389E-02 -.238E-02 0.555E+02 0.109E+03 0.497E+03 -.607E+02 -.123E+03 -.467E+03 0.518E+01 0.138E+02 -.298E+02 -.355E-02 -.419E-03 -.680E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.175E+03 0.256E+03 0.330E+02 0.275E+02 0.507E+01 0.328E-02 0.703E-03 -.228E-02 -.243E+03 -.959E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.707E+01 -.356E-02 -.220E-02 -.345E-02 0.175E+03 0.147E+03 -.261E+03 -.208E+03 -.175E+03 0.256E+03 0.330E+02 0.275E+02 0.507E+01 0.327E-02 0.703E-03 -.232E-02 -.243E+03 -.959E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.707E+01 -.298E-02 -.171E-02 -.325E-02 -.195E+02 -.223E+02 0.225E+03 0.109E+02 0.236E+02 -.263E+03 0.853E+01 -.126E+01 0.386E+02 -.246E-02 -.224E-02 -.502E-02 0.236E+02 0.363E+02 0.585E+03 -.163E+02 -.470E+02 -.558E+03 -.741E+01 0.106E+02 -.264E+02 0.179E-02 -.354E-02 -.111E-01 -.195E+02 -.223E+02 0.225E+03 0.109E+02 0.236E+02 -.263E+03 0.853E+01 -.126E+01 0.386E+02 -.250E-02 -.237E-02 -.496E-02 0.236E+02 0.363E+02 0.585E+03 -.163E+02 -.470E+02 -.558E+03 -.741E+01 0.106E+02 -.264E+02 0.211E-02 -.416E-02 -.112E-01 -.339E+02 0.292E+02 0.648E+02 0.714E+02 -.401E+02 -.463E+02 -.375E+02 0.108E+02 -.186E+02 -.375E-02 0.738E-02 -.835E-02 0.517E+02 -.564E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.254E+02 -.106E+02 -.800E+01 0.106E-02 -.425E-02 -.364E-02 -.339E+02 0.292E+02 0.648E+02 0.714E+02 -.401E+02 -.463E+02 -.375E+02 0.108E+02 -.186E+02 -.379E-02 0.750E-02 -.839E-02 0.517E+02 -.564E+02 0.776E+03 -.771E+02 0.670E+02 -.768E+03 0.254E+02 -.106E+02 -.800E+01 0.132E-02 -.338E-02 -.368E-02 0.483E+02 -.248E+02 0.186E+03 -.689E+02 0.396E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.156E-02 -.158E-02 -.844E-02 -.529E+02 -.824E+01 0.507E+03 0.377E+02 -.678E+01 -.482E+03 0.152E+02 0.150E+02 -.247E+02 0.112E-02 0.836E-03 -.961E-02 0.483E+02 -.248E+02 0.186E+03 -.689E+02 0.396E+02 -.157E+03 0.205E+02 -.149E+02 -.286E+02 -.156E-02 -.168E-02 -.877E-02 -.529E+02 -.824E+01 0.507E+03 0.377E+02 -.678E+01 -.482E+03 0.152E+02 0.150E+02 -.247E+02 0.135E-02 0.775E-03 -.924E-02 0.708E+01 -.341E+01 -.749E+03 -.238E+02 0.501E+01 0.776E+03 0.168E+02 -.155E+01 -.271E+02 0.125E-02 0.919E-03 -.257E-02 0.890E+01 0.492E+01 -.108E+04 -.254E+02 0.149E+02 0.111E+04 0.164E+02 -.198E+02 -.275E+02 -.445E-03 0.248E-02 -.692E-02 0.708E+01 -.341E+01 -.749E+03 -.238E+02 0.501E+01 0.776E+03 0.168E+02 -.155E+01 -.271E+02 0.125E-02 0.910E-03 -.257E-02 0.890E+01 0.492E+01 -.108E+04 -.254E+02 0.149E+02 0.111E+04 0.164E+02 -.198E+02 -.275E+02 -.447E-03 0.248E-02 -.693E-02 0.638E+01 0.189E+01 -.810E+03 0.785E+01 0.548E+00 0.838E+03 -.143E+02 -.244E+01 -.279E+02 0.182E-02 0.198E-03 -.503E-02 -.288E+02 0.193E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.369E+02 -.703E+01 -.859E+01 0.143E-02 0.261E-02 -.429E-02 0.638E+01 0.189E+01 -.810E+03 0.785E+01 0.548E+00 0.838E+03 -.143E+02 -.244E+01 -.279E+02 0.182E-02 0.206E-03 -.504E-02 -.288E+02 0.193E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.369E+02 -.703E+01 -.859E+01 0.143E-02 0.261E-02 -.429E-02 -.139E+02 -.431E+02 -.109E+04 0.286E+02 0.518E+02 0.105E+04 -.147E+02 -.873E+01 0.377E+02 0.379E-02 0.173E-03 -.419E-02 0.792E+01 -.458E+01 -.427E+03 -.724E+01 0.152E+02 0.454E+03 -.673E+00 -.107E+02 -.264E+02 0.193E-02 0.201E-02 -.552E-02 -.139E+02 -.431E+02 -.109E+04 0.286E+02 0.518E+02 0.105E+04 -.147E+02 -.873E+01 0.377E+02 0.379E-02 0.175E-03 -.419E-02 0.792E+01 -.458E+01 -.427E+03 -.724E+01 0.152E+02 0.454E+03 -.673E+00 -.107E+02 -.264E+02 0.193E-02 0.202E-02 -.550E-02 0.148E+02 -.431E+02 -.299E+02 -.173E+02 0.485E+02 0.357E+02 0.251E+01 -.540E+01 -.574E+01 0.411E-04 -.925E-04 -.102E-02 0.322E+01 0.162E+02 0.172E+03 -.142E+01 -.193E+02 -.177E+03 -.180E+01 0.303E+01 0.479E+01 0.248E-03 -.294E-03 -.124E-02 0.148E+02 -.431E+02 -.299E+02 -.173E+02 0.485E+02 0.357E+02 0.251E+01 -.540E+01 -.574E+01 0.393E-04 -.102E-03 -.101E-02 0.322E+01 0.162E+02 0.172E+03 -.142E+01 -.193E+02 -.177E+03 -.180E+01 0.303E+01 0.479E+01 0.373E-03 -.455E-03 -.133E-02 -.465E+02 0.327E+02 -.233E+01 0.522E+02 -.376E+02 0.567E+01 -.569E+01 0.490E+01 -.331E+01 0.908E-05 -.608E-04 -.107E-02 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.269E+02 -.131E+03 0.497E+01 -.496E+01 0.190E+01 -.398E-03 0.431E-03 -.161E-02 -.465E+02 0.327E+02 -.233E+01 0.522E+02 -.376E+02 0.567E+01 -.569E+01 0.490E+01 -.331E+01 0.336E-05 -.811E-04 -.106E-02 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.269E+02 -.131E+03 0.497E+01 -.496E+01 0.190E+01 -.362E-03 0.305E-03 -.155E-02 0.522E+02 0.485E+02 0.563E+02 -.579E+02 -.536E+02 -.595E+02 0.565E+01 0.512E+01 0.324E+01 -.396E-03 0.113E-03 -.147E-02 -.370E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.633E+01 -.358E+01 -.656E+00 0.358E-03 0.602E-04 -.112E-02 0.522E+02 0.485E+02 0.563E+02 -.579E+02 -.536E+02 -.595E+02 0.565E+01 0.512E+01 0.324E+01 -.402E-03 0.141E-03 -.147E-02 -.370E+02 -.218E+02 0.115E+03 0.434E+02 0.254E+02 -.115E+03 -.633E+01 -.358E+01 -.656E+00 0.432E-03 0.183E-03 -.119E-02 0.342E+02 -.622E+02 0.154E+02 -.376E+02 0.697E+02 -.154E+02 0.338E+01 -.749E+01 0.706E-01 -.113E-03 0.170E-03 -.126E-02 -.117E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.854E+00 0.587E+01 0.456E+01 -.560E-04 -.457E-03 -.719E-03 0.342E+02 -.622E+02 0.154E+02 -.376E+02 0.697E+02 -.154E+02 0.338E+01 -.749E+01 0.706E-01 -.118E-03 0.185E-03 -.128E-02 -.117E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.854E+00 0.587E+01 0.456E+01 0.143E-04 -.227E-03 -.707E-03 -.674E+02 -.827E+01 0.652E+02 0.750E+02 0.825E+01 -.674E+02 -.756E+01 0.146E-01 0.222E+01 -.389E-03 -.551E-04 -.138E-02 -.250E+01 -.281E+01 0.159E+03 -.377E+00 0.333E+01 -.163E+03 0.290E+01 -.507E+00 0.457E+01 -.430E-03 0.126E-03 -.168E-02 -.674E+02 -.827E+01 0.652E+02 0.750E+02 0.825E+01 -.674E+02 -.756E+01 0.146E-01 0.222E+01 -.402E-03 -.765E-04 -.144E-02 -.250E+01 -.281E+01 0.159E+03 -.377E+00 0.333E+01 -.163E+03 0.290E+01 -.507E+00 0.457E+01 -.315E-03 0.116E-03 -.154E-02 0.306E+02 0.332E+02 0.828E+02 -.330E+02 -.376E+02 -.868E+02 0.242E+01 0.440E+01 0.401E+01 0.353E-04 -.173E-04 -.143E-02 -.610E+02 -.382E+02 0.108E+03 0.678E+02 0.424E+02 -.109E+03 -.680E+01 -.417E+01 0.124E+01 0.944E-04 0.106E-04 -.148E-02 0.306E+02 0.332E+02 0.828E+02 -.330E+02 -.376E+02 -.868E+02 0.242E+01 0.440E+01 0.401E+01 0.448E-04 -.119E-04 -.152E-02 -.610E+02 -.382E+02 0.108E+03 0.678E+02 0.424E+02 -.109E+03 -.680E+01 -.417E+01 0.124E+01 0.103E-03 0.290E-04 -.143E-02 0.504E+01 -.167E+02 -.454E+02 -.632E+01 0.206E+02 0.402E+02 0.131E+01 -.394E+01 0.526E+01 0.610E-04 -.456E-04 -.492E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.750E+02 0.153E+03 0.822E+00 0.754E+01 0.185E+01 -.102E-03 0.101E-03 -.658E-03 0.504E+01 -.167E+02 -.454E+02 -.632E+01 0.206E+02 0.402E+02 0.131E+01 -.394E+01 0.526E+01 0.608E-04 -.472E-04 -.490E-03 0.158E+02 0.675E+02 -.155E+03 -.166E+02 -.750E+02 0.153E+03 0.822E+00 0.754E+01 0.185E+01 -.102E-03 0.101E-03 -.659E-03 -.488E+02 0.146E+02 -.972E+02 0.549E+02 -.185E+02 0.955E+02 -.603E+01 0.387E+01 0.166E+01 -.103E-03 0.867E-04 -.506E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.136E+03 -.579E+01 -.203E+01 0.377E+01 -.196E-03 0.643E-04 -.613E-03 -.488E+02 0.146E+02 -.972E+02 0.549E+02 -.185E+02 0.955E+02 -.603E+01 0.387E+01 0.166E+01 -.103E-03 0.846E-04 -.505E-03 -.489E+02 -.146E+02 -.139E+03 0.547E+02 0.166E+02 0.136E+03 -.579E+01 -.203E+01 0.377E+01 -.196E-03 0.639E-04 -.614E-03 0.420E+02 0.189E+02 -.112E+03 -.475E+02 -.228E+02 0.110E+03 0.552E+01 0.393E+01 0.151E+01 0.107E-04 -.136E-04 -.609E-03 0.716E+02 -.291E+02 -.210E+03 -.789E+02 0.322E+02 0.212E+03 0.724E+01 -.311E+01 -.278E+01 0.174E-03 0.593E-04 -.427E-03 0.420E+02 0.189E+02 -.112E+03 -.475E+02 -.228E+02 0.110E+03 0.552E+01 0.393E+01 0.151E+01 0.106E-04 -.119E-04 -.609E-03 0.716E+02 -.291E+02 -.210E+03 -.789E+02 0.322E+02 0.212E+03 0.724E+01 -.311E+01 -.278E+01 0.174E-03 0.593E-04 -.427E-03 -.332E+01 -.175E+02 -.512E+02 0.441E+01 0.216E+02 0.458E+02 -.110E+01 -.402E+01 0.546E+01 0.545E-04 -.331E-04 -.442E-03 0.686E+01 0.489E+02 -.131E+03 -.861E+01 -.548E+02 0.127E+03 0.175E+01 0.591E+01 0.386E+01 0.100E-03 0.211E-04 -.684E-03 -.332E+01 -.175E+02 -.512E+02 0.441E+01 0.216E+02 0.458E+02 -.110E+01 -.402E+01 0.546E+01 0.541E-04 -.313E-04 -.445E-03 0.686E+01 0.489E+02 -.131E+03 -.861E+01 -.548E+02 0.127E+03 0.175E+01 0.591E+01 0.386E+01 0.100E-03 0.210E-04 -.683E-03 0.626E+02 -.443E+02 -.222E+03 -.688E+02 0.485E+02 0.226E+03 0.619E+01 -.426E+01 -.379E+01 -.184E-03 0.127E-03 0.243E-04 0.384E+02 0.607E+01 -.586E+01 -.450E+02 -.712E+01 0.144E+01 0.657E+01 0.104E+01 0.439E+01 0.110E-03 -.649E-04 -.732E-03 0.626E+02 -.443E+02 -.222E+03 -.688E+02 0.485E+02 0.226E+03 0.619E+01 -.426E+01 -.379E+01 -.184E-03 0.127E-03 0.243E-04 0.384E+02 0.607E+01 -.586E+01 -.450E+02 -.712E+01 0.144E+01 0.657E+01 0.104E+01 0.439E+01 0.109E-03 -.621E-04 -.727E-03 -.358E+02 0.494E+02 -.239E+03 0.394E+02 -.548E+02 0.244E+03 -.357E+01 0.547E+01 -.529E+01 0.301E-03 -.147E-03 -.584E-04 -.324E+02 0.195E+02 -.113E+02 0.387E+02 -.219E+02 0.747E+01 -.630E+01 0.242E+01 0.380E+01 -.119E-03 0.118E-03 -.712E-03 -.358E+02 0.494E+02 -.239E+03 0.394E+02 -.548E+02 0.244E+03 -.357E+01 0.547E+01 -.529E+01 0.301E-03 -.147E-03 -.585E-04 -.324E+02 0.195E+02 -.113E+02 0.387E+02 -.219E+02 0.747E+01 -.630E+01 0.242E+01 0.380E+01 -.119E-03 0.116E-03 -.718E-03 ----------------------------------------------------------------------------------------------- 0.197E+02 0.479E+02 0.101E+03 -.639E-13 0.647E-12 0.199E-11 -.197E+02 -.479E+02 -.101E+03 -.328E-02 -.807E-03 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14289 -0.10716 15.12557 -0.006406 0.003532 0.004181 3.46235 4.84313 15.12557 -0.006406 0.003532 0.004181 6.90870 9.11556 21.19320 0.022119 0.007567 -0.001873 3.30347 4.16527 21.19320 0.022119 0.007567 -0.001873 3.16443 8.14470 18.88069 -0.034700 0.022147 0.021396 3.84117 1.62643 12.60627 0.026154 0.001759 -0.031585 6.76966 3.19441 18.88069 -0.034700 0.022147 0.021396 0.23594 6.57673 12.60627 0.026154 0.001759 -0.031585 0.81021 2.39287 18.71398 0.010665 -0.014301 0.007920 6.38267 7.57988 12.38500 -0.004317 -0.025984 -0.007026 4.41545 7.34316 18.71398 0.010665 -0.014301 0.007920 2.77743 2.62958 12.38500 -0.004317 -0.025984 -0.007026 3.23245 8.79628 20.29133 0.008191 0.000262 0.002369 3.85680 0.54354 11.65455 -0.007557 0.001124 0.031698 6.83769 3.84598 20.29133 0.008191 0.000262 0.002369 0.25156 5.49384 11.65455 -0.007557 0.001124 0.031698 3.05066 9.19152 17.89284 0.000717 0.022509 0.000058 3.61623 1.02234 14.04293 -0.011787 -0.004724 -0.022290 6.65590 4.24123 17.89284 0.000717 0.022509 0.000058 0.01099 5.97263 14.04293 -0.011787 -0.004724 -0.022290 2.00738 7.21078 18.89904 0.006605 -0.000934 0.007252 5.17521 2.33831 12.69568 0.003874 -0.009889 0.013303 5.61262 2.26049 18.89904 0.006605 -0.000934 0.007252 1.56997 7.28860 12.69568 0.003874 -0.009889 0.013303 1.26253 0.75604 16.41739 -0.005528 0.009985 -0.005611 5.38891 8.89127 14.31291 -0.026188 -0.018086 -0.012919 4.86776 5.70634 16.41739 -0.005528 0.009985 -0.005611 1.78367 3.94098 14.31291 -0.026188 -0.018086 -0.012919 2.04110 5.01530 16.80677 -0.023084 0.010682 0.000381 4.86035 4.74948 13.73888 -0.012282 -0.000700 0.004344 5.64634 0.06501 16.80677 -0.023084 0.010682 0.000381 1.25511 9.69978 13.73888 -0.012282 -0.000700 0.004344 0.53188 7.80658 15.84318 0.006144 -0.000343 -0.020056 6.62078 1.92790 14.72453 -0.001723 0.002079 -0.026337 4.13711 2.85628 15.84318 0.006144 -0.000343 -0.020056 3.01554 6.87820 14.72453 -0.001723 0.002079 -0.026337 1.17046 0.61534 20.57489 0.011518 0.028210 -0.003460 1.31114 7.94367 21.92314 -0.031462 -0.009270 0.008543 4.77569 5.56564 20.57489 0.011518 0.028210 -0.003460 4.91637 2.99338 21.92314 -0.031462 -0.009270 0.008543 1.69206 5.41616 20.77997 -0.010318 -0.009382 -0.019385 2.01338 2.73376 22.07325 -0.052265 -0.010367 -0.002468 5.29729 0.46586 20.77997 -0.010318 -0.009382 -0.019385 5.61862 7.68406 22.07325 -0.052265 -0.010367 -0.002468 3.42030 5.05933 23.14531 0.016178 0.002443 0.001249 3.23955 3.24411 19.43221 0.003986 -0.008526 -0.010211 7.02554 0.10903 23.14531 0.016178 0.002443 0.001249 6.84479 8.19440 19.43221 0.003986 -0.008526 -0.010211 0.97606 1.37911 17.11096 0.020265 -0.003112 0.010331 5.71031 8.36859 13.47697 0.002099 0.007149 -0.008729 4.58129 6.32941 17.11096 0.020265 -0.003112 0.010331 2.10508 3.41830 13.47697 0.002099 0.007149 -0.008729 1.93468 0.18112 16.83528 0.000004 -0.010528 0.011220 4.71029 9.57862 14.04002 0.001380 0.002965 0.000488 5.53992 5.13141 16.83528 0.000004 -0.010528 0.011220 1.10506 4.62832 14.04002 0.001380 0.002965 0.000488 1.35929 4.42794 16.42270 0.004040 0.006919 0.007048 5.73418 5.22725 13.82410 0.009565 -0.003775 0.006147 4.96453 9.37823 16.42270 0.004040 0.006919 0.007048 2.12894 0.27696 13.82410 0.009565 -0.003775 0.006147 1.62083 5.90044 16.78751 0.004999 0.015797 -0.003295 4.98938 3.96124 13.14168 -0.001133 -0.025853 -0.010710 5.22606 0.95014 16.78751 0.004999 0.015797 -0.003295 1.38415 8.91154 13.14168 -0.001133 -0.025853 -0.010710 1.47955 7.80118 15.56050 0.005822 0.006369 0.013937 6.05998 2.04123 13.84296 0.009246 0.001074 0.018192 5.08479 2.85088 15.56050 0.005822 0.006369 0.013937 2.45475 6.99152 13.84296 0.009246 0.001074 0.018192 0.16798 7.10447 15.18600 0.002699 -0.002089 0.005296 0.23600 2.43699 14.56445 -0.008625 0.000902 -0.005601 3.77321 2.15418 15.18600 0.002699 -0.002089 0.005296 3.84123 7.38728 14.56445 -0.008625 0.000902 -0.005601 0.98006 1.21195 19.77217 0.019156 -0.007080 0.018877 1.21445 6.98960 21.67643 0.009770 -0.015078 0.010613 4.58530 6.16224 19.77217 0.019156 -0.007080 0.018877 4.81969 2.03931 21.67643 0.009770 -0.015078 0.010613 1.98752 0.08809 20.33794 0.017488 0.008690 0.004768 2.11505 8.21549 21.38498 0.007828 0.001623 -0.002985 5.59276 5.03838 20.33794 0.017488 0.008690 0.004768 5.72029 3.26519 21.38498 0.007828 0.001623 -0.002985 0.89047 4.84564 20.54663 0.022844 0.001134 -0.008387 1.16417 3.08758 22.38800 -0.014154 -0.002414 -0.009662 4.49571 -0.10466 20.54663 0.022844 0.001134 -0.008387 4.76940 8.03788 22.38800 -0.014154 -0.002414 -0.009662 1.84825 6.00929 19.97145 0.012065 0.006441 0.023636 1.75104 1.92584 21.53714 0.012013 0.011375 0.002071 5.45348 1.05899 19.97145 0.012065 0.006441 0.023636 5.35627 6.87613 21.53714 0.012013 0.011375 0.002071 2.70527 5.53264 23.60377 -0.017019 0.001952 -0.011274 2.43182 3.10928 18.88338 0.001023 0.006479 -0.005513 6.31051 0.58234 23.60377 -0.017019 0.001952 -0.011274 6.03706 8.05957 18.88338 0.001023 0.006479 -0.005513 0.20677 -0.51714 23.78055 0.002898 0.007345 0.002902 0.43667 7.88264 18.94142 -0.012807 -0.016077 -0.008845 3.81201 4.43316 23.78055 0.002898 0.007345 0.002902 4.04191 2.93234 18.94142 -0.012807 -0.016077 -0.008845 ----------------------------------------------------------------------------------- total drift: 0.001551 -0.000550 0.001670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5992069976 eV energy without entropy= -504.5863587194 energy(sigma->0) = -504.59278286 d Force = 0.1236676E-02[ 0.982E-03, 0.149E-02] d Energy = 0.1238591E-02-0.191E-05 d Force =-0.5409746E+01[-0.540E+01,-0.542E+01] d Ewald =-0.5409745E+01-0.842E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001239 1 .order -0.001237 -0.001491 -0.000982 (g-gl).g = 0.404E-02 g.g = 0.412E-02 gl.gl = 0.470E-02 g(Force) = 0.412E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 0.85930 trial = 0.35250 opt step = 1.03352 (harmonic = 1.03352) maximal distance =0.00654762 next E = -504.600154 (d E = -0.00219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6160737E-02 (-0.2610597E+00) number of electron 319.9999993 magnetization augmentation part 24.2889515 magnetization free energy = -0.499349677694E+03 energy without entropy= -0.499337484401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5161068E-02 (-0.5478364E-02) number of electron 319.9999993 magnetization augmentation part 24.2835803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 0.9400 free energy = -0.499354838762E+03 energy without entropy= -0.499340773762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3938394E-03 (-0.1420737E-03) number of electron 319.9999993 magnetization augmentation part 24.3006116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 1.0047 0.3916 free energy = -0.499355232601E+03 energy without entropy= -0.499347250677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6878102E-03 (-0.7604364E-04) number of electron 319.9999993 magnetization augmentation part 24.2831506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 1.9036 0.9793 0.2493 free energy = -0.499354544791E+03 energy without entropy= -0.499340303184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1221607E-03 (-0.4674899E-04) number of electron 319.9999993 magnetization augmentation part 24.2897468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 2.1875 0.9871 0.9871 0.2455 free energy = -0.499354422631E+03 energy without entropy= -0.499342271626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2051908E-04 (-0.4192117E-04) number of electron 319.9999993 magnetization augmentation part 24.2879543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 2.2928 1.0516 1.0516 0.2435 0.3235 free energy = -0.499354443150E+03 energy without entropy= -0.499341712174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2007246E-04 (-0.2833932E-04) number of electron 319.9999993 magnetization augmentation part 24.2880439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 2.3835 1.1496 1.1496 0.7485 0.2438 0.2729 free energy = -0.499354423077E+03 energy without entropy= -0.499341712254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1484852E-05 (-0.1485971E-05) number of electron 319.9999993 magnetization augmentation part 24.2880439 magnetization free energy = -0.499354421592E+03 energy without entropy= -0.499341877692E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5201 2 -41.5201 3 -44.5225 4 -44.5225 5 -99.8396 6 -96.0014 7 -99.8396 8 -96.0012 9 -79.6385 10 -75.6935 11 -79.6385 12 -75.6935 13 -79.8469 14 -75.2886 15 -79.8469 16 -75.2886 17 -79.1580 18 -76.1418 19 -79.1580 20 -76.1417 21 -79.5245 22 -75.9367 23 -79.5245 24 -75.9368 25 -78.3556 26 -77.0250 27 -78.3556 28 -77.0251 29 -78.5648 30 -76.5425 31 -78.5648 32 -76.5425 33 -77.4962 34 -77.3320 35 -77.4962 36 -77.3320 37 -80.5741 38 -80.5670 39 -80.5741 40 -80.5670 41 -80.4590 42 -80.8445 43 -80.4590 44 -80.8445 45 -81.7295 46 -79.8006 47 -81.7295 48 -79.8006 49 -42.2873 50 -39.4764 51 -42.2873 52 -39.4764 53 -42.0948 54 -40.2075 55 -42.0948 56 -40.2075 57 -42.3091 58 -39.7781 59 -42.3091 60 -39.7781 61 -42.2716 62 -39.7400 63 -42.2716 64 -39.7400 65 -41.2175 66 -39.5945 67 -41.2175 68 -39.5944 69 -40.1703 70 -41.0869 71 -40.1703 72 -41.0869 73 -43.3678 74 -44.0985 75 -43.3678 76 -44.0985 77 -43.8553 78 -43.7655 79 -43.8553 80 -43.7655 81 -43.5032 82 -44.9419 83 -43.5032 84 -44.9419 85 -43.3880 86 -43.8486 87 -43.3880 88 -43.8486 89 -45.6031 90 -43.1989 91 -45.6031 92 -43.1989 93 -45.4772 94 -43.0719 95 -45.4772 96 -43.0719 E-fermi : -1.8193 XC(G=0): -4.2985 alpha+bet : -3.1374 Fermi energy: -1.8193324683 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2889 2.00000 2 -28.2717 2.00000 3 -26.4063 2.00000 4 -26.3993 2.00000 5 -25.6331 2.00000 6 -25.5951 2.00000 7 -25.3603 2.00000 8 -25.3372 2.00000 9 -25.2202 2.00000 10 -25.0614 2.00000 11 -24.9141 2.00000 12 -24.9093 2.00000 13 -24.4668 2.00000 14 -24.4627 2.00000 15 -24.4087 2.00000 16 -24.3881 2.00000 17 -24.1378 2.00000 18 -24.1219 2.00000 19 -24.1024 2.00000 20 -24.0999 2.00000 21 -23.9326 2.00000 22 -23.8201 2.00000 23 -23.3198 2.00000 24 -23.3049 2.00000 25 -23.1068 2.00000 26 -23.0940 2.00000 27 -22.1710 2.00000 28 -22.1677 2.00000 29 -21.8025 2.00000 30 -21.8005 2.00000 31 -21.5554 2.00000 32 -21.4684 2.00000 33 -21.2278 2.00000 34 -21.1329 2.00000 35 -20.3278 2.00000 36 -20.2827 2.00000 37 -20.2650 2.00000 38 -20.2297 2.00000 39 -20.0893 2.00000 40 -20.0084 2.00000 41 -14.6245 2.00000 42 -14.3120 2.00000 43 -14.2956 2.00000 44 -14.1918 2.00000 45 -13.6452 2.00000 46 -13.4856 2.00000 47 -13.2890 2.00000 48 -13.2223 2.00000 49 -13.1465 2.00000 50 -12.8117 2.00000 51 -12.7820 2.00000 52 -12.6579 2.00000 53 -12.5613 2.00000 54 -12.4910 2.00000 55 -11.8677 2.00000 56 -11.7006 2.00000 57 -11.5334 2.00000 58 -11.4429 2.00000 59 -11.3827 2.00000 60 -11.3259 2.00000 61 -11.2782 2.00000 62 -11.1068 2.00000 63 -11.0237 2.00000 64 -10.9727 2.00000 65 -10.8090 2.00000 66 -10.7691 2.00000 67 -10.6081 2.00000 68 -10.5766 2.00000 69 -10.4442 2.00000 70 -10.3313 2.00000 71 -10.2009 2.00000 72 -10.0647 2.00000 73 -9.9990 2.00000 74 -9.9653 2.00000 75 -9.9281 2.00000 76 -9.9083 2.00000 77 -9.8639 2.00000 78 -9.7425 2.00000 79 -9.6450 2.00000 80 -9.5828 2.00000 81 -9.5712 2.00000 82 -9.4907 2.00000 83 -9.4350 2.00000 84 -9.3935 2.00000 85 -9.1409 2.00000 86 -8.6781 2.00000 87 -8.6578 2.00000 88 -8.4994 2.00000 89 -8.4864 2.00000 90 -8.3774 2.00000 91 -8.3101 2.00000 92 -8.2767 2.00000 93 -8.2248 2.00000 94 -8.1847 2.00000 95 -8.1303 2.00000 96 -8.1128 2.00000 97 -7.9815 2.00000 98 -7.9709 2.00000 99 -7.8809 2.00000 100 -7.8132 2.00000 101 -7.7726 2.00000 102 -7.7503 2.00000 103 -7.7168 2.00000 104 -7.7085 2.00000 105 -7.6487 2.00000 106 -7.6319 2.00000 107 -7.6250 2.00000 108 -7.5646 2.00000 109 -7.5390 2.00000 110 -7.4953 2.00000 111 -7.4901 2.00000 112 -7.4415 2.00000 113 -7.4242 2.00000 114 -7.2242 2.00000 115 -7.0903 2.00000 116 -6.9323 2.00000 117 -6.7622 2.00000 118 -6.7330 2.00000 119 -6.6993 2.00000 120 -6.6699 2.00000 121 -6.6239 2.00000 122 -6.5918 2.00000 123 -6.5064 2.00000 124 -6.4170 2.00000 125 -6.2465 2.00000 126 -6.0858 2.00000 127 -6.0041 2.00000 128 -5.9748 2.00000 129 -5.8936 2.00000 130 -5.8924 2.00000 131 -5.8488 2.00000 132 -5.7756 2.00000 133 -5.3823 2.00000 134 -5.3118 2.00000 135 -5.2386 2.00000 136 -5.1910 2.00000 137 -4.9987 2.00000 138 -4.9411 2.00000 139 -4.8507 2.00000 140 -4.7129 2.00000 141 -4.5217 2.00000 142 -4.4334 2.00000 143 -4.3867 2.00000 144 -4.2831 2.00000 145 -4.2138 2.00000 146 -4.1460 2.00000 147 -3.9150 2.00000 148 -3.8867 2.00000 149 -3.7653 2.00000 150 -3.7614 2.00000 151 -3.6650 2.00000 152 -3.6569 2.00000 153 -3.4629 2.00000 154 -3.3871 2.00000 155 -2.4639 2.00000 156 -2.3883 2.00000 157 -2.2004 2.00000 158 -2.1086 2.00000 159 -1.9017 1.98019 160 -1.8695 1.84380 161 -1.8024 0.63235 162 -0.5845 0.00000 163 -0.0695 0.00000 164 -0.0391 0.00000 165 0.6330 0.00000 166 1.0197 0.00000 167 1.4547 0.00000 168 1.5645 0.00000 169 1.7524 0.00000 170 1.8587 0.00000 171 2.0514 0.00000 172 2.1835 0.00000 173 2.4372 0.00000 174 2.4817 0.00000 175 2.6747 0.00000 176 2.7002 0.00000 177 2.8158 0.00000 178 2.9110 0.00000 179 2.9852 0.00000 180 3.0858 0.00000 181 3.0937 0.00000 182 3.2027 0.00000 183 3.2123 0.00000 184 3.3282 0.00000 185 3.3753 0.00000 186 3.5070 0.00000 187 3.5354 0.00000 188 3.6418 0.00000 189 3.6479 0.00000 190 3.8137 0.00000 191 3.8201 0.00000 192 4.0167 0.00000 193 4.0506 0.00000 194 4.1650 0.00000 195 4.2063 0.00000 196 4.2524 0.00000 197 4.3254 0.00000 198 4.3874 0.00000 199 4.5317 0.00000 200 4.5863 0.00000 201 4.6271 0.00000 202 4.7334 0.00000 203 4.9235 0.00000 204 4.9352 0.00000 205 5.0043 0.00000 206 5.0879 0.00000 207 5.1257 0.00000 208 5.2462 0.00000 209 5.3450 0.00000 210 5.3515 0.00000 211 5.4139 0.00000 212 5.4272 0.00000 213 5.4789 0.00000 214 5.6230 0.00000 215 5.6305 0.00000 216 5.6772 0.00000 217 5.7331 0.00000 218 5.7339 0.00000 219 5.7962 0.00000 220 5.8765 0.00000 221 5.8920 0.00000 222 5.9516 0.00000 223 5.9760 0.00000 224 6.0473 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2824 2.00000 2 -28.2737 2.00000 3 -26.4044 2.00000 4 -26.4009 2.00000 5 -25.6239 2.00000 6 -25.6049 2.00000 7 -25.3568 2.00000 8 -25.3456 2.00000 9 -25.1819 2.00000 10 -25.0984 2.00000 11 -24.9277 2.00000 12 -24.9265 2.00000 13 -24.5228 2.00000 14 -24.5131 2.00000 15 -24.4028 2.00000 16 -24.3925 2.00000 17 -24.1675 2.00000 18 -24.1595 2.00000 19 -24.0182 2.00000 20 -23.9934 2.00000 21 -23.8929 2.00000 22 -23.8225 2.00000 23 -23.3200 2.00000 24 -23.3125 2.00000 25 -23.1016 2.00000 26 -23.0950 2.00000 27 -22.1678 2.00000 28 -22.1658 2.00000 29 -21.8274 2.00000 30 -21.8266 2.00000 31 -21.5132 2.00000 32 -21.4683 2.00000 33 -21.1988 2.00000 34 -21.1547 2.00000 35 -20.3112 2.00000 36 -20.2836 2.00000 37 -20.2705 2.00000 38 -20.2579 2.00000 39 -20.0623 2.00000 40 -20.0220 2.00000 41 -14.6032 2.00000 42 -14.4196 2.00000 43 -14.3060 2.00000 44 -14.2992 2.00000 45 -13.6376 2.00000 46 -13.5444 2.00000 47 -13.2914 2.00000 48 -13.2410 2.00000 49 -12.9729 2.00000 50 -12.9692 2.00000 51 -12.8813 2.00000 52 -12.7616 2.00000 53 -12.5000 2.00000 54 -12.3415 2.00000 55 -11.8205 2.00000 56 -11.7761 2.00000 57 -11.4742 2.00000 58 -11.4422 2.00000 59 -11.2388 2.00000 60 -11.2068 2.00000 61 -11.1460 2.00000 62 -11.0800 2.00000 63 -10.9814 2.00000 64 -10.9280 2.00000 65 -10.8039 2.00000 66 -10.7110 2.00000 67 -10.6665 2.00000 68 -10.5911 2.00000 69 -10.4778 2.00000 70 -10.4064 2.00000 71 -10.1406 2.00000 72 -10.0341 2.00000 73 -9.9932 2.00000 74 -9.9467 2.00000 75 -9.9221 2.00000 76 -9.8961 2.00000 77 -9.7977 2.00000 78 -9.7752 2.00000 79 -9.7072 2.00000 80 -9.6634 2.00000 81 -9.5348 2.00000 82 -9.4518 2.00000 83 -9.4435 2.00000 84 -9.3553 2.00000 85 -9.1061 2.00000 86 -8.8207 2.00000 87 -8.6405 2.00000 88 -8.5223 2.00000 89 -8.4815 2.00000 90 -8.3993 2.00000 91 -8.3327 2.00000 92 -8.3097 2.00000 93 -8.1869 2.00000 94 -8.1704 2.00000 95 -8.0834 2.00000 96 -8.0653 2.00000 97 -7.9558 2.00000 98 -7.9454 2.00000 99 -7.9401 2.00000 100 -7.9052 2.00000 101 -7.8416 2.00000 102 -7.8125 2.00000 103 -7.7601 2.00000 104 -7.7249 2.00000 105 -7.6942 2.00000 106 -7.6004 2.00000 107 -7.5984 2.00000 108 -7.5495 2.00000 109 -7.5311 2.00000 110 -7.5146 2.00000 111 -7.4568 2.00000 112 -7.4532 2.00000 113 -7.3835 2.00000 114 -7.3344 2.00000 115 -7.0030 2.00000 116 -6.9704 2.00000 117 -6.7639 2.00000 118 -6.7437 2.00000 119 -6.6766 2.00000 120 -6.6426 2.00000 121 -6.6408 2.00000 122 -6.6118 2.00000 123 -6.3805 2.00000 124 -6.3724 2.00000 125 -6.2174 2.00000 126 -6.1292 2.00000 127 -6.0998 2.00000 128 -6.0585 2.00000 129 -5.8919 2.00000 130 -5.8863 2.00000 131 -5.8750 2.00000 132 -5.8700 2.00000 133 -5.4173 2.00000 134 -5.3656 2.00000 135 -5.2174 2.00000 136 -5.1783 2.00000 137 -4.9815 2.00000 138 -4.9574 2.00000 139 -4.8388 2.00000 140 -4.7737 2.00000 141 -4.4924 2.00000 142 -4.4601 2.00000 143 -4.3286 2.00000 144 -4.2830 2.00000 145 -4.2228 2.00000 146 -4.2065 2.00000 147 -3.9090 2.00000 148 -3.9087 2.00000 149 -3.7536 2.00000 150 -3.7391 2.00000 151 -3.6763 2.00000 152 -3.6740 2.00000 153 -3.4342 2.00000 154 -3.3950 2.00000 155 -2.4358 2.00000 156 -2.3990 2.00000 157 -2.1738 2.00000 158 -2.1288 2.00000 159 -1.9000 1.97751 160 -1.8841 1.93287 161 -1.4612 0.00000 162 -0.7117 0.00000 163 -0.0253 0.00000 164 0.2301 0.00000 165 0.4275 0.00000 166 0.9160 0.00000 167 1.1288 0.00000 168 1.5180 0.00000 169 1.6021 0.00000 170 1.8357 0.00000 171 2.1499 0.00000 172 2.3366 0.00000 173 2.4235 0.00000 174 2.5342 0.00000 175 2.6698 0.00000 176 2.7358 0.00000 177 2.8344 0.00000 178 2.9110 0.00000 179 3.1153 0.00000 180 3.1763 0.00000 181 3.2510 0.00000 182 3.3160 0.00000 183 3.3454 0.00000 184 3.3599 0.00000 185 3.3941 0.00000 186 3.4229 0.00000 187 3.5561 0.00000 188 3.6686 0.00000 189 3.8075 0.00000 190 3.8497 0.00000 191 3.8593 0.00000 192 3.9502 0.00000 193 4.0608 0.00000 194 4.1231 0.00000 195 4.1573 0.00000 196 4.3756 0.00000 197 4.4853 0.00000 198 4.5016 0.00000 199 4.5589 0.00000 200 4.6129 0.00000 201 4.6926 0.00000 202 4.7582 0.00000 203 4.8113 0.00000 204 4.8429 0.00000 205 4.8919 0.00000 206 5.0339 0.00000 207 5.0551 0.00000 208 5.1838 0.00000 209 5.1956 0.00000 210 5.3025 0.00000 211 5.4054 0.00000 212 5.4296 0.00000 213 5.4846 0.00000 214 5.5054 0.00000 215 5.5915 0.00000 216 5.6274 0.00000 217 5.6894 0.00000 218 5.8064 0.00000 219 5.8223 0.00000 220 5.8442 0.00000 221 5.9312 0.00000 222 5.9401 0.00000 223 6.0203 0.00000 224 6.1116 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2803 2.00000 2 -28.2803 2.00000 3 -26.4028 2.00000 4 -26.4028 2.00000 5 -25.6115 2.00000 6 -25.6115 2.00000 7 -25.3762 2.00000 8 -25.3762 2.00000 9 -25.0944 2.00000 10 -25.0944 2.00000 11 -24.9364 2.00000 12 -24.9364 2.00000 13 -24.4650 2.00000 14 -24.4650 2.00000 15 -24.3985 2.00000 16 -24.3984 2.00000 17 -24.1306 2.00000 18 -24.1306 2.00000 19 -24.1029 2.00000 20 -24.1029 2.00000 21 -23.8696 2.00000 22 -23.8696 2.00000 23 -23.3125 2.00000 24 -23.3125 2.00000 25 -23.1011 2.00000 26 -23.1011 2.00000 27 -22.1695 2.00000 28 -22.1695 2.00000 29 -21.8023 2.00000 30 -21.8022 2.00000 31 -21.5103 2.00000 32 -21.5103 2.00000 33 -21.1844 2.00000 34 -21.1844 2.00000 35 -20.3009 2.00000 36 -20.3008 2.00000 37 -20.2473 2.00000 38 -20.2473 2.00000 39 -20.0498 2.00000 40 -20.0498 2.00000 41 -14.4655 2.00000 42 -14.4655 2.00000 43 -14.3032 2.00000 44 -14.3032 2.00000 45 -13.3867 2.00000 46 -13.3867 2.00000 47 -13.3289 2.00000 48 -13.3289 2.00000 49 -13.0258 2.00000 50 -13.0258 2.00000 51 -12.7247 2.00000 52 -12.7247 2.00000 53 -12.5884 2.00000 54 -12.5884 2.00000 55 -11.6746 2.00000 56 -11.6746 2.00000 57 -11.5149 2.00000 58 -11.5149 2.00000 59 -11.3249 2.00000 60 -11.3249 2.00000 61 -11.2157 2.00000 62 -11.2157 2.00000 63 -10.9880 2.00000 64 -10.9880 2.00000 65 -10.7591 2.00000 66 -10.7590 2.00000 67 -10.6201 2.00000 68 -10.6201 2.00000 69 -10.5391 2.00000 70 -10.5391 2.00000 71 -10.0885 2.00000 72 -10.0885 2.00000 73 -9.9746 2.00000 74 -9.9745 2.00000 75 -9.8835 2.00000 76 -9.8835 2.00000 77 -9.6746 2.00000 78 -9.6746 2.00000 79 -9.6310 2.00000 80 -9.6310 2.00000 81 -9.5751 2.00000 82 -9.5751 2.00000 83 -9.4668 2.00000 84 -9.4668 2.00000 85 -8.9575 2.00000 86 -8.9575 2.00000 87 -8.5347 2.00000 88 -8.5347 2.00000 89 -8.4131 2.00000 90 -8.4131 2.00000 91 -8.2917 2.00000 92 -8.2917 2.00000 93 -8.2467 2.00000 94 -8.2467 2.00000 95 -8.0803 2.00000 96 -8.0802 2.00000 97 -7.9610 2.00000 98 -7.9610 2.00000 99 -7.8483 2.00000 100 -7.8483 2.00000 101 -7.7991 2.00000 102 -7.7991 2.00000 103 -7.6482 2.00000 104 -7.6482 2.00000 105 -7.6209 2.00000 106 -7.6209 2.00000 107 -7.5477 2.00000 108 -7.5476 2.00000 109 -7.5412 2.00000 110 -7.5412 2.00000 111 -7.5162 2.00000 112 -7.5162 2.00000 113 -7.3405 2.00000 114 -7.3405 2.00000 115 -7.0635 2.00000 116 -7.0634 2.00000 117 -6.8163 2.00000 118 -6.8163 2.00000 119 -6.6446 2.00000 120 -6.6446 2.00000 121 -6.6081 2.00000 122 -6.6081 2.00000 123 -6.4201 2.00000 124 -6.4200 2.00000 125 -6.1084 2.00000 126 -6.1084 2.00000 127 -6.0296 2.00000 128 -6.0296 2.00000 129 -5.9010 2.00000 130 -5.9010 2.00000 131 -5.8136 2.00000 132 -5.8136 2.00000 133 -5.3283 2.00000 134 -5.3282 2.00000 135 -5.2225 2.00000 136 -5.2225 2.00000 137 -4.9698 2.00000 138 -4.9698 2.00000 139 -4.7690 2.00000 140 -4.7690 2.00000 141 -4.4678 2.00000 142 -4.4678 2.00000 143 -4.3302 2.00000 144 -4.3302 2.00000 145 -4.2168 2.00000 146 -4.2168 2.00000 147 -3.9037 2.00000 148 -3.9037 2.00000 149 -3.7352 2.00000 150 -3.7351 2.00000 151 -3.6931 2.00000 152 -3.6931 2.00000 153 -3.4192 2.00000 154 -3.4191 2.00000 155 -2.4199 2.00000 156 -2.4199 2.00000 157 -2.1546 2.00000 158 -2.1546 2.00000 159 -1.8891 1.95157 160 -1.8891 1.95142 161 -1.4030 0.00000 162 -1.4030 0.00000 163 0.3009 0.00000 164 0.3009 0.00000 165 1.0858 0.00000 166 1.0858 0.00000 167 1.1381 0.00000 168 1.1381 0.00000 169 1.6609 0.00000 170 1.6609 0.00000 171 1.9766 0.00000 172 1.9766 0.00000 173 2.4511 0.00000 174 2.4511 0.00000 175 2.7684 0.00000 176 2.7684 0.00000 177 2.9470 0.00000 178 2.9470 0.00000 179 3.1408 0.00000 180 3.1408 0.00000 181 3.2007 0.00000 182 3.2007 0.00000 183 3.3004 0.00000 184 3.3004 0.00000 185 3.4047 0.00000 186 3.4047 0.00000 187 3.6328 0.00000 188 3.6328 0.00000 189 3.7431 0.00000 190 3.7431 0.00000 191 3.9771 0.00000 192 3.9771 0.00000 193 4.2436 0.00000 194 4.2436 0.00000 195 4.3038 0.00000 196 4.3038 0.00000 197 4.4146 0.00000 198 4.4146 0.00000 199 4.4683 0.00000 200 4.4683 0.00000 201 4.7229 0.00000 202 4.7229 0.00000 203 4.8015 0.00000 204 4.8016 0.00000 205 4.9519 0.00000 206 4.9519 0.00000 207 5.0394 0.00000 208 5.0395 0.00000 209 5.1156 0.00000 210 5.1156 0.00000 211 5.3191 0.00000 212 5.3191 0.00000 213 5.4530 0.00000 214 5.4530 0.00000 215 5.6506 0.00000 216 5.6506 0.00000 217 5.6993 0.00000 218 5.6993 0.00000 219 5.7462 0.00000 220 5.7462 0.00000 221 5.8879 0.00000 222 5.8879 0.00000 223 5.9359 0.00000 224 5.9359 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2790 2.00000 2 -28.2770 2.00000 3 -26.4031 2.00000 4 -26.4022 2.00000 5 -25.6207 2.00000 6 -25.5989 2.00000 7 -25.3844 2.00000 8 -25.3754 2.00000 9 -25.1003 2.00000 10 -25.0794 2.00000 11 -24.9851 2.00000 12 -24.9140 2.00000 13 -24.5278 2.00000 14 -24.5227 2.00000 15 -24.3980 2.00000 16 -24.3973 2.00000 17 -24.1677 2.00000 18 -24.1584 2.00000 19 -24.0237 2.00000 20 -23.9804 2.00000 21 -23.8891 2.00000 22 -23.8277 2.00000 23 -23.3167 2.00000 24 -23.3154 2.00000 25 -23.1049 2.00000 26 -23.0923 2.00000 27 -22.1669 2.00000 28 -22.1668 2.00000 29 -21.8340 2.00000 30 -21.8242 2.00000 31 -21.5044 2.00000 32 -21.4651 2.00000 33 -21.2096 2.00000 34 -21.1516 2.00000 35 -20.3117 2.00000 36 -20.2891 2.00000 37 -20.2634 2.00000 38 -20.2600 2.00000 39 -20.0621 2.00000 40 -20.0210 2.00000 41 -14.5570 2.00000 42 -14.5020 2.00000 43 -14.3079 2.00000 44 -14.2982 2.00000 45 -13.5535 2.00000 46 -13.4171 2.00000 47 -13.3191 2.00000 48 -13.2774 2.00000 49 -13.0667 2.00000 50 -13.0306 2.00000 51 -12.8585 2.00000 52 -12.7853 2.00000 53 -12.5373 2.00000 54 -12.3621 2.00000 55 -11.6940 2.00000 56 -11.6169 2.00000 57 -11.5184 2.00000 58 -11.5114 2.00000 59 -11.3070 2.00000 60 -11.2029 2.00000 61 -11.1443 2.00000 62 -11.0739 2.00000 63 -10.9691 2.00000 64 -10.9261 2.00000 65 -10.7953 2.00000 66 -10.7324 2.00000 67 -10.7002 2.00000 68 -10.6048 2.00000 69 -10.4901 2.00000 70 -10.4409 2.00000 71 -10.0620 2.00000 72 -10.0316 2.00000 73 -9.9631 2.00000 74 -9.9363 2.00000 75 -9.9139 2.00000 76 -9.9132 2.00000 77 -9.8048 2.00000 78 -9.7254 2.00000 79 -9.6928 2.00000 80 -9.5915 2.00000 81 -9.5898 2.00000 82 -9.5002 2.00000 83 -9.4389 2.00000 84 -9.3911 2.00000 85 -9.0265 2.00000 86 -9.0210 2.00000 87 -8.6311 2.00000 88 -8.5081 2.00000 89 -8.4430 2.00000 90 -8.4288 2.00000 91 -8.3913 2.00000 92 -8.2933 2.00000 93 -8.1764 2.00000 94 -8.1378 2.00000 95 -8.1199 2.00000 96 -8.0287 2.00000 97 -7.9782 2.00000 98 -7.9472 2.00000 99 -7.9224 2.00000 100 -7.9161 2.00000 101 -7.8113 2.00000 102 -7.7744 2.00000 103 -7.7113 2.00000 104 -7.6862 2.00000 105 -7.6464 2.00000 106 -7.6203 2.00000 107 -7.5688 2.00000 108 -7.5430 2.00000 109 -7.5242 2.00000 110 -7.5030 2.00000 111 -7.4693 2.00000 112 -7.4457 2.00000 113 -7.3952 2.00000 114 -7.3263 2.00000 115 -7.1143 2.00000 116 -7.0391 2.00000 117 -6.8605 2.00000 118 -6.7524 2.00000 119 -6.6515 2.00000 120 -6.6391 2.00000 121 -6.6200 2.00000 122 -6.5484 2.00000 123 -6.4404 2.00000 124 -6.2606 2.00000 125 -6.1951 2.00000 126 -6.1490 2.00000 127 -6.1242 2.00000 128 -6.0920 2.00000 129 -5.9070 2.00000 130 -5.8962 2.00000 131 -5.8705 2.00000 132 -5.8510 2.00000 133 -5.4466 2.00000 134 -5.3280 2.00000 135 -5.1985 2.00000 136 -5.1656 2.00000 137 -4.9657 2.00000 138 -4.9540 2.00000 139 -4.8413 2.00000 140 -4.8019 2.00000 141 -4.5068 2.00000 142 -4.4341 2.00000 143 -4.3486 2.00000 144 -4.2917 2.00000 145 -4.2153 2.00000 146 -4.1948 2.00000 147 -3.9164 2.00000 148 -3.8975 2.00000 149 -3.7761 2.00000 150 -3.7214 2.00000 151 -3.7009 2.00000 152 -3.6720 2.00000 153 -3.4196 2.00000 154 -3.3959 2.00000 155 -2.4549 2.00000 156 -2.3905 2.00000 157 -2.1750 2.00000 158 -2.1201 2.00000 159 -1.8917 1.95941 160 -1.8888 1.95054 161 -1.1579 0.00000 162 -1.0950 0.00000 163 -0.1438 0.00000 164 0.0363 0.00000 165 0.7673 0.00000 166 0.9929 0.00000 167 1.3317 0.00000 168 1.5845 0.00000 169 1.7864 0.00000 170 1.8935 0.00000 171 2.0183 0.00000 172 2.0736 0.00000 173 2.5217 0.00000 174 2.5322 0.00000 175 2.6089 0.00000 176 2.7569 0.00000 177 2.8155 0.00000 178 2.8705 0.00000 179 3.0348 0.00000 180 3.0671 0.00000 181 3.2275 0.00000 182 3.2681 0.00000 183 3.3119 0.00000 184 3.3742 0.00000 185 3.4186 0.00000 186 3.4246 0.00000 187 3.5939 0.00000 188 3.6258 0.00000 189 3.7058 0.00000 190 3.7570 0.00000 191 3.8682 0.00000 192 3.8821 0.00000 193 4.0914 0.00000 194 4.2093 0.00000 195 4.3103 0.00000 196 4.3301 0.00000 197 4.4410 0.00000 198 4.4986 0.00000 199 4.5700 0.00000 200 4.5833 0.00000 201 4.7331 0.00000 202 4.8118 0.00000 203 4.8423 0.00000 204 4.9498 0.00000 205 4.9849 0.00000 206 5.0107 0.00000 207 5.0499 0.00000 208 5.1459 0.00000 209 5.2642 0.00000 210 5.2970 0.00000 211 5.3740 0.00000 212 5.3893 0.00000 213 5.5126 0.00000 214 5.5150 0.00000 215 5.5729 0.00000 216 5.6252 0.00000 217 5.6655 0.00000 218 5.7020 0.00000 219 5.7693 0.00000 220 5.8296 0.00000 221 5.8422 0.00000 222 5.9091 0.00000 223 5.9699 0.00000 224 5.9813 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.956 -0.002 0.011 -0.007 -0.004 0.023 -0.014 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.001 -0.007 -0.000 0.001 6.918 -0.001 0.002 10.351 -0.001 -0.004 10.352 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.353 0.002 -0.000 14.572 0.003 -0.004 -0.014 -0.001 0.002 10.351 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.903 -0.042 0.005 -0.041 0.024 -0.001 0.005 -0.004 0.010 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.041 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.019 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289232 Edisp (eV): -5.24576 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78923.43704 79116.06306-85640.59517 -311.93683 550.56424 112.82519 Hartree 83731.50331 83987.51806-78035.56176 -124.27478 258.19827 90.59812 E(xc) -1470.17118 -1470.37728 -1473.03399 -1.00344 1.56789 0.19319 Local ************************159331.86769 388.35111 -736.98746 -205.58959 n-local -843.85981 -837.64864 -853.12734 -2.09237 1.89567 0.65910 augment 206.63099 210.66413 218.69778 3.08074 -4.73195 0.24757 Kinetic 6061.33295 6105.81080 6242.15978 48.18905 -69.89472 1.05532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69281 -6.71589 -5.85592 0.02790 0.13669 -0.07590 ------------------------------------------------------------------------------------- Total 3.18439 -2.46432 -2.71028 0.34138 0.74862 -0.08699 in kB 2.74877 -2.12721 -2.33952 0.29468 0.64621 -0.07509 external pressure = -0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.352E+01 -.690E+00 0.148E+03 -.272E+01 0.902E+00 -.149E+03 -.850E+00 -.209E+00 0.138E+01 0.243E-03 -.742E-04 0.697E-03 0.352E+01 -.690E+00 0.148E+03 -.272E+01 0.902E+00 -.149E+03 -.850E+00 -.209E+00 0.138E+01 0.203E-03 0.160E-03 0.714E-03 0.327E+01 -.263E+01 -.279E+03 -.347E+01 0.207E+01 0.278E+03 0.214E+00 0.595E+00 0.127E+01 0.512E-04 -.762E-04 0.238E-02 0.327E+01 -.263E+01 -.279E+03 -.347E+01 0.207E+01 0.278E+03 0.214E+00 0.595E+00 0.127E+01 0.509E-04 -.703E-04 0.238E-02 -.624E+01 -.121E+02 -.289E+03 0.498E+01 0.137E+02 0.284E+03 0.123E+01 -.142E+01 0.545E+01 -.146E-03 -.121E-02 0.100E-01 0.454E+01 0.582E+01 0.994E+03 -.598E+01 -.835E+01 -.100E+04 0.143E+01 0.251E+01 0.623E+01 -.510E-03 -.222E-03 0.290E-02 -.624E+01 -.121E+02 -.289E+03 0.498E+01 0.137E+02 0.284E+03 0.123E+01 -.142E+01 0.545E+01 -.137E-03 -.116E-02 0.101E-01 0.454E+01 0.582E+01 0.994E+03 -.598E+01 -.835E+01 -.100E+04 0.143E+01 0.251E+01 0.623E+01 -.465E-03 -.340E-03 0.271E-02 -.187E+03 0.106E+03 -.201E+03 0.223E+03 -.127E+03 0.193E+03 -.355E+02 0.209E+02 0.866E+01 0.207E-03 0.293E-02 0.125E-01 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.320E+02 -.285E+02 0.155E+02 -.528E-02 -.426E-02 -.233E-02 -.187E+03 0.106E+03 -.201E+03 0.223E+03 -.127E+03 0.193E+03 -.355E+02 0.209E+02 0.866E+01 0.210E-03 0.291E-02 0.124E-01 0.209E+03 -.160E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.320E+02 -.285E+02 0.155E+02 -.571E-02 -.280E-02 -.233E-02 -.334E+02 -.101E+03 -.830E+03 0.370E+02 0.113E+03 0.862E+03 -.356E+01 -.129E+02 -.315E+02 0.867E-03 -.602E-04 0.123E-01 -.415E+01 0.223E+03 0.127E+04 0.481E+01 -.263E+03 -.131E+04 -.659E+00 0.397E+02 0.362E+02 -.328E-03 -.719E-02 0.129E-02 -.334E+02 -.101E+03 -.830E+03 0.370E+02 0.113E+03 0.862E+03 -.356E+01 -.129E+02 -.315E+02 0.870E-03 -.325E-04 0.123E-01 -.415E+01 0.223E+03 0.127E+04 0.481E+01 -.263E+03 -.131E+04 -.659E+00 0.397E+02 0.362E+02 -.367E-03 -.613E-02 0.284E-02 0.711E+01 -.186E+03 0.784E+02 -.887E+01 0.223E+03 -.113E+03 0.177E+01 -.367E+02 0.346E+02 -.863E-03 0.369E-02 0.124E-01 0.555E+02 0.109E+03 0.496E+03 -.607E+02 -.122E+03 -.467E+03 0.520E+01 0.138E+02 -.298E+02 -.453E-02 -.186E-02 0.558E-02 0.711E+01 -.186E+03 0.784E+02 -.887E+01 0.223E+03 -.113E+03 0.177E+01 -.367E+02 0.346E+02 -.843E-03 0.382E-02 0.124E-01 0.555E+02 0.109E+03 0.496E+03 -.607E+02 -.122E+03 -.467E+03 0.520E+01 0.138E+02 -.298E+02 -.442E-02 -.131E-02 0.447E-02 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.331E+02 0.276E+02 0.513E+01 0.382E-02 0.843E-03 0.116E-01 -.243E+03 -.960E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.706E+01 -.335E-03 0.960E-04 -.183E-03 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.331E+02 0.276E+02 0.513E+01 0.383E-02 0.851E-03 0.116E-01 -.243E+03 -.960E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.706E+01 -.124E-02 -.625E-03 -.241E-03 -.192E+02 -.224E+02 0.225E+03 0.105E+02 0.237E+02 -.263E+03 0.866E+01 -.127E+01 0.386E+02 -.329E-02 -.269E-02 0.779E-02 0.236E+02 0.360E+02 0.585E+03 -.162E+02 -.466E+02 -.558E+03 -.744E+01 0.106E+02 -.264E+02 0.177E-02 -.407E-02 -.713E-03 -.192E+02 -.224E+02 0.225E+03 0.105E+02 0.237E+02 -.263E+03 0.866E+01 -.127E+01 0.386E+02 -.323E-02 -.242E-02 0.767E-02 0.236E+02 0.360E+02 0.585E+03 -.162E+02 -.466E+02 -.558E+03 -.744E+01 0.106E+02 -.264E+02 0.118E-02 -.293E-02 -.578E-03 -.338E+02 0.292E+02 0.651E+02 0.712E+02 -.399E+02 -.464E+02 -.374E+02 0.106E+02 -.188E+02 -.399E-02 0.839E-02 0.426E-02 0.517E+02 -.564E+02 0.775E+03 -.771E+02 0.670E+02 -.767E+03 0.254E+02 -.106E+02 -.806E+01 0.888E-03 -.217E-02 0.463E-02 -.338E+02 0.292E+02 0.651E+02 0.712E+02 -.399E+02 -.464E+02 -.374E+02 0.106E+02 -.188E+02 -.396E-02 0.809E-02 0.435E-02 0.517E+02 -.564E+02 0.775E+03 -.771E+02 0.670E+02 -.767E+03 0.254E+02 -.106E+02 -.806E+01 0.420E-03 -.349E-02 0.464E-02 0.485E+02 -.248E+02 0.186E+03 -.691E+02 0.396E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.153E-02 -.184E-02 0.334E-02 -.529E+02 -.827E+01 0.507E+03 0.377E+02 -.671E+01 -.482E+03 0.152E+02 0.150E+02 -.248E+02 0.235E-02 0.418E-03 0.178E-02 0.485E+02 -.248E+02 0.186E+03 -.691E+02 0.396E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.149E-02 -.157E-02 0.393E-02 -.529E+02 -.827E+01 0.507E+03 0.377E+02 -.671E+01 -.482E+03 0.152E+02 0.150E+02 -.248E+02 0.203E-02 0.504E-03 0.129E-02 0.702E+01 -.347E+01 -.749E+03 -.238E+02 0.517E+01 0.776E+03 0.168E+02 -.165E+01 -.272E+02 0.155E-02 0.129E-02 0.987E-02 0.924E+01 0.521E+01 -.108E+04 -.257E+02 0.145E+02 0.111E+04 0.165E+02 -.197E+02 -.274E+02 -.174E-03 0.191E-02 0.243E-02 0.702E+01 -.347E+01 -.749E+03 -.238E+02 0.517E+01 0.776E+03 0.168E+02 -.165E+01 -.272E+02 0.155E-02 0.131E-02 0.986E-02 0.924E+01 0.521E+01 -.108E+04 -.257E+02 0.145E+02 0.111E+04 0.165E+02 -.197E+02 -.274E+02 -.176E-03 0.191E-02 0.244E-02 0.637E+01 0.175E+01 -.810E+03 0.787E+01 0.718E+00 0.838E+03 -.143E+02 -.246E+01 -.279E+02 0.190E-02 0.393E-03 0.730E-02 -.288E+02 0.193E+02 -.105E+04 0.656E+02 -.123E+02 0.106E+04 -.369E+02 -.703E+01 -.880E+01 0.424E-03 0.373E-02 0.424E-02 0.637E+01 0.175E+01 -.810E+03 0.787E+01 0.718E+00 0.838E+03 -.143E+02 -.246E+01 -.279E+02 0.190E-02 0.371E-03 0.731E-02 -.288E+02 0.193E+02 -.105E+04 0.656E+02 -.123E+02 0.106E+04 -.369E+02 -.703E+01 -.880E+01 0.423E-03 0.373E-02 0.423E-02 -.142E+02 -.433E+02 -.109E+04 0.292E+02 0.522E+02 0.105E+04 -.150E+02 -.892E+01 0.375E+02 0.201E-02 0.469E-03 0.184E-02 0.771E+01 -.492E+01 -.427E+03 -.693E+01 0.159E+02 0.453E+03 -.736E+00 -.110E+02 -.263E+02 0.219E-02 0.224E-02 0.783E-02 -.142E+02 -.433E+02 -.109E+04 0.292E+02 0.522E+02 0.105E+04 -.150E+02 -.892E+01 0.375E+02 0.201E-02 0.464E-03 0.184E-02 0.771E+01 -.492E+01 -.427E+03 -.693E+01 0.159E+02 0.453E+03 -.736E+00 -.110E+02 -.263E+02 0.220E-02 0.221E-02 0.780E-02 0.147E+02 -.431E+02 -.302E+02 -.171E+02 0.485E+02 0.360E+02 0.249E+01 -.540E+01 -.575E+01 0.613E-05 -.153E-03 0.114E-02 0.324E+01 0.161E+02 0.172E+03 -.146E+01 -.191E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 -.183E-03 -.155E-05 0.468E-03 0.147E+02 -.431E+02 -.302E+02 -.171E+02 0.485E+02 0.360E+02 0.249E+01 -.540E+01 -.575E+01 0.901E-05 -.136E-03 0.112E-02 0.324E+01 0.161E+02 0.172E+03 -.146E+01 -.191E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 -.330E-03 0.207E-03 0.517E-03 -.465E+02 0.328E+02 -.226E+01 0.522E+02 -.377E+02 0.560E+01 -.570E+01 0.490E+01 -.331E+01 -.122E-03 -.620E-04 0.104E-02 0.381E+02 -.219E+02 0.129E+03 -.431E+02 0.268E+02 -.131E+03 0.495E+01 -.493E+01 0.189E+01 -.886E-04 -.156E-03 0.199E-03 -.465E+02 0.328E+02 -.226E+01 0.522E+02 -.377E+02 0.560E+01 -.570E+01 0.490E+01 -.331E+01 -.108E-03 -.190E-04 0.103E-02 0.381E+02 -.219E+02 0.129E+03 -.431E+02 0.268E+02 -.131E+03 0.495E+01 -.493E+01 0.189E+01 -.196E-03 0.108E-03 0.995E-04 0.520E+02 0.488E+02 0.562E+02 -.576E+02 -.539E+02 -.594E+02 0.562E+01 0.515E+01 0.323E+01 -.214E-03 0.343E-03 0.669E-03 -.368E+02 -.217E+02 0.115E+03 0.432E+02 0.253E+02 -.115E+03 -.631E+01 -.357E+01 -.649E+00 0.158E-03 0.824E-04 0.303E-03 0.520E+02 0.488E+02 0.562E+02 -.576E+02 -.539E+02 -.594E+02 0.562E+01 0.515E+01 0.323E+01 -.196E-03 0.280E-03 0.674E-03 -.368E+02 -.217E+02 0.115E+03 0.432E+02 0.253E+02 -.115E+03 -.631E+01 -.357E+01 -.649E+00 -.236E-04 -.144E-03 0.389E-03 0.343E+02 -.621E+02 0.160E+02 -.377E+02 0.696E+02 -.161E+02 0.339E+01 -.748E+01 0.129E+00 0.216E-04 -.426E-04 0.824E-03 -.117E+02 0.266E+02 0.192E+03 0.126E+02 -.325E+02 -.197E+03 -.862E+00 0.587E+01 0.458E+01 0.953E-04 0.488E-03 0.213E-03 0.343E+02 -.621E+02 0.160E+02 -.377E+02 0.696E+02 -.161E+02 0.339E+01 -.748E+01 0.129E+00 0.326E-04 -.791E-04 0.869E-03 -.117E+02 0.266E+02 0.192E+03 0.126E+02 -.325E+02 -.197E+03 -.862E+00 0.587E+01 0.458E+01 -.109E-04 0.164E-03 0.203E-03 -.676E+02 -.833E+01 0.653E+02 0.752E+02 0.832E+01 -.675E+02 -.759E+01 0.403E-02 0.223E+01 -.264E-04 -.849E-04 0.480E-03 -.250E+01 -.277E+01 0.159E+03 -.364E+00 0.328E+01 -.163E+03 0.290E+01 -.504E+00 0.456E+01 0.434E-03 -.238E-04 0.455E-03 -.676E+02 -.833E+01 0.653E+02 0.752E+02 0.832E+01 -.675E+02 -.759E+01 0.403E-02 0.223E+01 -.230E-06 -.333E-04 0.588E-03 -.250E+01 -.277E+01 0.159E+03 -.364E+00 0.328E+01 -.163E+03 0.290E+01 -.504E+00 0.456E+01 0.277E-03 -.238E-04 0.310E-03 0.307E+02 0.331E+02 0.829E+02 -.331E+02 -.375E+02 -.869E+02 0.243E+01 0.439E+01 0.402E+01 -.538E-04 -.127E-03 0.457E-03 -.610E+02 -.381E+02 0.108E+03 0.678E+02 0.423E+02 -.110E+03 -.680E+01 -.417E+01 0.125E+01 -.582E-04 -.118E-03 0.246E-03 0.307E+02 0.331E+02 0.829E+02 -.331E+02 -.375E+02 -.869E+02 0.243E+01 0.439E+01 0.402E+01 -.615E-04 -.866E-04 0.631E-03 -.610E+02 -.381E+02 0.108E+03 0.678E+02 0.423E+02 -.110E+03 -.680E+01 -.417E+01 0.125E+01 -.724E-04 -.154E-03 0.190E-03 0.512E+01 -.165E+02 -.452E+02 -.640E+01 0.204E+02 0.399E+02 0.132E+01 -.392E+01 0.527E+01 0.505E-04 0.480E-04 0.160E-02 0.157E+02 0.674E+02 -.155E+03 -.165E+02 -.750E+02 0.153E+03 0.808E+00 0.753E+01 0.185E+01 -.154E-04 0.191E-03 0.968E-03 0.512E+01 -.165E+02 -.452E+02 -.640E+01 0.204E+02 0.399E+02 0.132E+01 -.392E+01 0.527E+01 0.507E-04 0.520E-04 0.160E-02 0.157E+02 0.674E+02 -.155E+03 -.165E+02 -.750E+02 0.153E+03 0.808E+00 0.753E+01 0.185E+01 -.154E-04 0.191E-03 0.970E-03 -.490E+02 0.147E+02 -.973E+02 0.551E+02 -.186E+02 0.956E+02 -.605E+01 0.389E+01 0.166E+01 -.397E-04 0.675E-04 0.155E-02 -.488E+02 -.146E+02 -.140E+03 0.546E+02 0.167E+02 0.136E+03 -.579E+01 -.204E+01 0.374E+01 -.300E-03 -.377E-04 0.122E-02 -.490E+02 0.147E+02 -.973E+02 0.551E+02 -.186E+02 0.956E+02 -.605E+01 0.389E+01 0.166E+01 -.390E-04 0.723E-04 0.155E-02 -.488E+02 -.146E+02 -.140E+03 0.546E+02 0.167E+02 0.136E+03 -.579E+01 -.204E+01 0.374E+01 -.300E-03 -.361E-04 0.122E-02 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.553E+01 0.395E+01 0.151E+01 0.404E-04 0.742E-06 0.147E-02 0.716E+02 -.292E+02 -.209E+03 -.789E+02 0.323E+02 0.212E+03 0.725E+01 -.311E+01 -.274E+01 0.213E-03 0.103E-03 0.577E-03 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.553E+01 0.395E+01 0.151E+01 0.406E-04 -.392E-05 0.147E-02 0.716E+02 -.292E+02 -.209E+03 -.789E+02 0.323E+02 0.212E+03 0.725E+01 -.311E+01 -.274E+01 0.213E-03 0.102E-03 0.575E-03 -.337E+01 -.175E+02 -.511E+02 0.447E+01 0.215E+02 0.456E+02 -.111E+01 -.402E+01 0.548E+01 0.697E-04 0.302E-04 0.169E-02 0.659E+01 0.490E+02 -.131E+03 -.835E+01 -.550E+02 0.127E+03 0.173E+01 0.593E+01 0.388E+01 0.380E-04 0.425E-04 0.896E-03 -.337E+01 -.175E+02 -.511E+02 0.447E+01 0.215E+02 0.456E+02 -.111E+01 -.402E+01 0.548E+01 0.703E-04 0.260E-04 0.169E-02 0.659E+01 0.490E+02 -.131E+03 -.835E+01 -.550E+02 0.127E+03 0.173E+01 0.593E+01 0.388E+01 0.382E-04 0.432E-04 0.893E-03 0.627E+02 -.442E+02 -.222E+03 -.690E+02 0.485E+02 0.226E+03 0.621E+01 -.425E+01 -.376E+01 0.103E-03 -.128E-03 -.317E-04 0.385E+02 0.635E+01 -.588E+01 -.451E+02 -.743E+01 0.143E+01 0.659E+01 0.107E+01 0.439E+01 0.952E-04 -.695E-04 0.154E-02 0.627E+02 -.442E+02 -.222E+03 -.690E+02 0.485E+02 0.226E+03 0.621E+01 -.425E+01 -.376E+01 0.104E-03 -.128E-03 -.315E-04 0.385E+02 0.635E+01 -.588E+01 -.451E+02 -.743E+01 0.143E+01 0.659E+01 0.107E+01 0.439E+01 0.964E-04 -.760E-04 0.153E-02 -.354E+02 0.497E+02 -.239E+03 0.389E+02 -.552E+02 0.244E+03 -.353E+01 0.550E+01 -.528E+01 -.140E-04 0.130E-03 -.282E-03 -.324E+02 0.199E+02 -.112E+02 0.387E+02 -.223E+02 0.741E+01 -.630E+01 0.245E+01 0.379E+01 -.784E-04 0.112E-03 0.155E-02 -.354E+02 0.497E+02 -.239E+03 0.389E+02 -.552E+02 0.244E+03 -.353E+01 0.550E+01 -.528E+01 -.141E-04 0.131E-03 -.282E-03 -.324E+02 0.199E+02 -.112E+02 0.387E+02 -.223E+02 0.741E+01 -.630E+01 0.245E+01 0.379E+01 -.790E-04 0.118E-03 0.156E-02 ----------------------------------------------------------------------------------------------- 0.200E+02 0.484E+02 0.102E+03 -.583E-12 0.338E-12 -.282E-12 -.200E+02 -.484E+02 -.102E+03 -.826E-02 0.534E-02 0.286E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14262 -0.10716 15.12498 -0.029610 0.006766 0.015423 3.46261 4.84313 15.12498 -0.029610 0.006766 0.015423 6.91121 9.11571 21.19424 0.011473 0.013264 -0.016159 3.30598 4.16542 21.19424 0.011473 0.013264 -0.016159 3.16526 8.14511 18.88385 -0.028868 0.119421 -0.043755 3.84040 1.62502 12.60667 -0.010844 -0.027815 -0.024503 6.77050 3.19482 18.88385 -0.028868 0.119421 -0.043755 0.23517 6.57532 12.60667 -0.010844 -0.027815 -0.024503 0.81122 2.39539 18.71648 0.043744 -0.039500 -0.001101 6.38010 7.57657 12.38356 0.015230 -0.031152 -0.009944 4.41645 7.34569 18.71648 0.043744 -0.039500 -0.001101 2.77487 2.62628 12.38356 0.015230 -0.031152 -0.009944 3.23350 8.79623 20.29434 0.007235 0.003341 0.020048 3.85691 0.53937 11.65779 -0.001969 0.018675 0.031231 6.83873 3.84593 20.29434 0.007235 0.003341 0.020048 0.25168 5.48966 11.65779 -0.001969 0.018675 0.031231 3.05057 9.19448 17.89673 0.002629 -0.031564 0.047701 3.61370 1.02171 14.04426 0.002458 0.007391 -0.029321 6.65581 4.24419 17.89673 0.002629 -0.031564 0.047701 0.00847 5.97201 14.04426 0.002458 0.007391 -0.029321 2.01031 7.21064 18.90095 -0.035626 -0.023455 0.008988 5.17355 2.33764 12.69627 0.007135 -0.008414 0.011777 5.61555 2.26035 18.90095 -0.035626 -0.023455 0.008988 1.56832 7.28793 12.69627 0.007135 -0.008414 0.011777 1.25990 0.75409 16.41950 0.000063 0.013261 -0.002297 5.38965 8.88981 14.31154 -0.053625 0.011702 -0.032237 4.86514 5.70439 16.41950 0.000063 0.013261 -0.002297 1.78442 3.93952 14.31154 -0.053625 0.011702 -0.032237 2.03760 5.01961 16.80526 -0.023837 -0.001660 -0.010663 4.86069 4.74737 13.74121 0.014825 0.018486 0.003286 5.64283 0.06932 16.80526 -0.023837 -0.001660 -0.010663 1.25545 9.69766 13.74121 0.014825 0.018486 0.003286 0.53095 7.80611 15.84338 -0.027408 0.004079 -0.004401 6.62146 1.92799 14.72409 -0.016862 0.002237 -0.049056 4.13618 2.85582 15.84338 -0.027408 0.004079 -0.004401 3.01623 6.87828 14.72409 -0.016862 0.002237 -0.049056 1.17147 0.61681 20.57610 -0.006520 0.037585 -0.004754 1.31095 7.94451 21.92067 -0.024103 -0.028491 0.014574 4.77670 5.56711 20.57610 -0.006520 0.037585 -0.004754 4.91618 2.99422 21.92067 -0.024103 -0.028491 0.014574 1.69340 5.41604 20.77942 0.011243 -0.007489 0.005199 2.01353 2.73595 22.07260 -0.042449 0.014305 0.014743 5.29863 0.46575 20.77942 0.011243 -0.007489 0.005199 5.61876 7.68624 22.07260 -0.042449 0.014305 0.014743 3.42228 5.06055 23.14554 0.008076 0.006314 0.000231 3.24091 3.24603 19.43130 0.037757 -0.006425 0.014395 7.02751 0.11026 23.14554 0.008076 0.006314 0.000231 6.84615 8.19633 19.43130 0.037757 -0.006425 0.014395 0.97621 1.37671 17.11437 0.008205 0.006741 0.008554 5.71081 8.36685 13.47496 -0.001731 0.013781 0.001669 4.58145 6.32700 17.11437 0.008205 0.006741 0.008554 2.10557 3.41655 13.47496 -0.001731 0.013781 0.001669 1.93251 0.17927 16.83630 0.011574 -0.022124 0.011766 4.70956 9.57732 14.03850 0.033617 -0.027509 0.015357 5.53774 5.12956 16.83630 0.011574 -0.022124 0.011766 1.10433 4.62703 14.03850 0.033617 -0.027509 0.015357 1.35821 4.42813 16.42251 0.010106 0.021534 0.013729 5.73502 5.22573 13.82586 -0.004402 -0.005515 0.007338 4.96345 9.37842 16.42251 0.010106 0.021534 0.013729 2.12979 0.27544 13.82586 -0.004402 -0.005515 0.007338 1.61611 5.90415 16.77896 0.002206 0.009343 -0.003440 4.99031 3.96019 13.14349 -0.006287 -0.038124 -0.019484 5.22135 0.95385 16.77896 0.002206 0.009343 -0.003440 1.38507 8.91048 13.14349 -0.006287 -0.038124 -0.019484 1.47765 7.80197 15.56066 0.040603 0.005609 0.001612 6.05949 2.04108 13.84252 0.019209 -0.003139 0.037208 5.08288 2.85167 15.56066 0.040603 0.005609 0.001612 2.45425 6.99137 13.84252 0.019209 -0.003139 0.037208 0.16627 7.10507 15.18559 0.003932 -0.010403 0.003365 0.23642 2.43677 14.56212 -0.003392 0.003310 -0.001951 3.77150 2.15478 15.18559 0.003932 -0.010403 0.003365 3.84165 7.38707 14.56212 -0.003392 0.003310 -0.001951 0.98006 1.21121 19.77199 0.022935 -0.002708 0.025220 1.21585 6.99014 21.67308 0.010799 -0.002460 0.013714 4.58530 6.16151 19.77199 0.022935 -0.002708 0.025220 4.82109 2.03985 21.67308 0.010799 -0.002460 0.013714 1.98826 0.09018 20.34015 0.037419 -0.005572 -0.004719 2.11639 8.21759 21.38477 0.003398 -0.001915 -0.003503 5.59349 5.04048 20.34015 0.037419 -0.005572 -0.004719 5.72163 3.26729 21.38477 0.003398 -0.001915 -0.003503 0.89272 4.84527 20.54672 0.004028 -0.008098 -0.014085 1.16302 3.09092 22.38307 -0.008323 -0.012409 -0.019269 4.49795 -0.10502 20.54672 0.004028 -0.008098 -0.014085 4.76825 8.04121 22.38307 -0.008323 -0.012409 -0.019269 1.85048 6.00835 19.97110 0.011510 0.013697 0.009960 1.75461 1.92823 21.53572 -0.006769 -0.003350 -0.003244 5.45571 1.05806 19.97110 0.011510 0.013697 0.009960 5.35985 6.87853 21.53572 -0.006769 -0.003350 -0.003244 2.70488 5.53359 23.60109 -0.004393 -0.008553 -0.012309 2.43320 3.10784 18.88493 -0.034962 0.005876 -0.026484 6.31012 0.58329 23.60109 -0.004393 -0.008553 -0.012309 6.03843 8.05814 18.88493 -0.034962 0.005876 -0.026484 0.20384 -0.51979 23.77996 -0.001964 0.012655 0.007941 0.43680 7.88067 18.94136 -0.007464 -0.011529 -0.008350 3.80907 4.43051 23.77996 -0.001964 0.012655 0.007941 4.04203 2.93038 18.94136 -0.007464 -0.011529 -0.008350 ----------------------------------------------------------------------------------- total drift: 0.001396 -0.002351 0.001694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6001845221 eV energy without entropy= -504.5876406219 energy(sigma->0) = -504.59391257 d Force = 0.9597073E-03[ 0.214E-04, 0.190E-02] d Energy = 0.9775245E-03-0.178E-04 d Force =-0.1040217E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1040217E+02-0.564E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9781086E-03 (-0.5319808E-01) number of electron 319.9999990 magnetization augmentation part 24.2907420 magnetization free energy = -0.499353444969E+03 energy without entropy= -0.499341481582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1161434E-02 (-0.1138412E-02) number of electron 319.9999990 magnetization augmentation part 24.2829323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 0.7603 free energy = -0.499354606402E+03 energy without entropy= -0.499340218777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3135043E-03 (-0.6176990E-04) number of electron 319.9999990 magnetization augmentation part 24.2992730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6595 1.0638 0.2552 free energy = -0.499354919907E+03 energy without entropy= -0.499346189756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5144570E-03 (-0.2698616E-04) number of electron 319.9999990 magnetization augmentation part 24.2889757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.8847 1.0044 0.2456 free energy = -0.499354405450E+03 energy without entropy= -0.499341844901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1062243E-05 (-0.1401094E-04) number of electron 319.9999990 magnetization augmentation part 24.2889219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 2.0755 0.9830 0.9830 0.2467 free energy = -0.499354404388E+03 energy without entropy= -0.499341731265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1477205E-05 (-0.4867412E-05) number of electron 319.9999990 magnetization augmentation part 24.2889219 magnetization free energy = -0.499354405865E+03 energy without entropy= -0.499341939055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5200 2 -41.5201 3 -44.5213 4 -44.5213 5 -99.8403 6 -95.9991 7 -99.8403 8 -95.9983 9 -79.6313 10 -75.6899 11 -79.6313 12 -75.6916 13 -79.8493 14 -75.2895 15 -79.8493 16 -75.2870 17 -79.1683 18 -76.1366 19 -79.1683 20 -76.1364 21 -79.5215 22 -75.9353 23 -79.5215 24 -75.9337 25 -78.3566 26 -77.0244 27 -78.3566 28 -77.0245 29 -78.5623 30 -76.5406 31 -78.5623 32 -76.5405 33 -77.4975 34 -77.3326 35 -77.4975 36 -77.3326 37 -80.5752 38 -80.5669 39 -80.5752 40 -80.5669 41 -80.4582 42 -80.8440 43 -80.4582 44 -80.8440 45 -81.7299 46 -79.7984 47 -81.7299 48 -79.7984 49 -42.2874 50 -39.4733 51 -42.2874 52 -39.4736 53 -42.0943 54 -40.2107 55 -42.0943 56 -40.2106 57 -42.3110 58 -39.7745 59 -42.3110 60 -39.7745 61 -42.2673 62 -39.7354 63 -42.2673 64 -39.7351 65 -41.2178 66 -39.5988 67 -41.2178 68 -39.5985 69 -40.1705 70 -41.0861 71 -40.1706 72 -41.0861 73 -43.3714 74 -44.0997 75 -43.3714 76 -44.0997 77 -43.8559 78 -43.7602 79 -43.8559 80 -43.7602 81 -43.5057 82 -44.9463 83 -43.5057 84 -44.9463 85 -43.3877 86 -43.8501 87 -43.3877 88 -43.8501 89 -45.6032 90 -43.1920 91 -45.6032 92 -43.1920 93 -45.4785 94 -43.0735 95 -45.4785 96 -43.0735 E-fermi : -1.8190 XC(G=0): -4.3035 alpha+bet : -3.1374 Fermi energy: -1.8190369016 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2889 2.00000 2 -28.2717 2.00000 3 -26.4066 2.00000 4 -26.3995 2.00000 5 -25.6350 2.00000 6 -25.5971 2.00000 7 -25.3598 2.00000 8 -25.3372 2.00000 9 -25.2216 2.00000 10 -25.0633 2.00000 11 -24.9145 2.00000 12 -24.9096 2.00000 13 -24.4666 2.00000 14 -24.4621 2.00000 15 -24.4083 2.00000 16 -24.3878 2.00000 17 -24.1287 2.00000 18 -24.1278 2.00000 19 -24.1051 2.00000 20 -24.0959 2.00000 21 -23.9362 2.00000 22 -23.8205 2.00000 23 -23.3182 2.00000 24 -23.3032 2.00000 25 -23.1072 2.00000 26 -23.0945 2.00000 27 -22.1716 2.00000 28 -22.1683 2.00000 29 -21.8043 2.00000 30 -21.8024 2.00000 31 -21.5545 2.00000 32 -21.4679 2.00000 33 -21.2254 2.00000 34 -21.1304 2.00000 35 -20.3290 2.00000 36 -20.2855 2.00000 37 -20.2639 2.00000 38 -20.2282 2.00000 39 -20.0857 2.00000 40 -20.0035 2.00000 41 -14.6253 2.00000 42 -14.3138 2.00000 43 -14.2974 2.00000 44 -14.1926 2.00000 45 -13.6462 2.00000 46 -13.4880 2.00000 47 -13.2927 2.00000 48 -13.2266 2.00000 49 -13.1470 2.00000 50 -12.8100 2.00000 51 -12.7804 2.00000 52 -12.6565 2.00000 53 -12.5594 2.00000 54 -12.4908 2.00000 55 -11.8670 2.00000 56 -11.6997 2.00000 57 -11.5336 2.00000 58 -11.4411 2.00000 59 -11.3835 2.00000 60 -11.3244 2.00000 61 -11.2762 2.00000 62 -11.1060 2.00000 63 -11.0236 2.00000 64 -10.9724 2.00000 65 -10.8080 2.00000 66 -10.7687 2.00000 67 -10.6070 2.00000 68 -10.5760 2.00000 69 -10.4432 2.00000 70 -10.3320 2.00000 71 -10.2016 2.00000 72 -10.0640 2.00000 73 -9.9998 2.00000 74 -9.9663 2.00000 75 -9.9293 2.00000 76 -9.9076 2.00000 77 -9.8639 2.00000 78 -9.7417 2.00000 79 -9.6447 2.00000 80 -9.5831 2.00000 81 -9.5717 2.00000 82 -9.4916 2.00000 83 -9.4343 2.00000 84 -9.3928 2.00000 85 -9.1399 2.00000 86 -8.6779 2.00000 87 -8.6561 2.00000 88 -8.5005 2.00000 89 -8.4870 2.00000 90 -8.3776 2.00000 91 -8.3096 2.00000 92 -8.2771 2.00000 93 -8.2248 2.00000 94 -8.1848 2.00000 95 -8.1294 2.00000 96 -8.1124 2.00000 97 -7.9815 2.00000 98 -7.9687 2.00000 99 -7.8815 2.00000 100 -7.8129 2.00000 101 -7.7715 2.00000 102 -7.7497 2.00000 103 -7.7168 2.00000 104 -7.7068 2.00000 105 -7.6498 2.00000 106 -7.6339 2.00000 107 -7.6246 2.00000 108 -7.5639 2.00000 109 -7.5384 2.00000 110 -7.4961 2.00000 111 -7.4899 2.00000 112 -7.4392 2.00000 113 -7.4226 2.00000 114 -7.2232 2.00000 115 -7.0898 2.00000 116 -6.9315 2.00000 117 -6.7607 2.00000 118 -6.7308 2.00000 119 -6.6981 2.00000 120 -6.6697 2.00000 121 -6.6230 2.00000 122 -6.5902 2.00000 123 -6.5056 2.00000 124 -6.4161 2.00000 125 -6.2458 2.00000 126 -6.0852 2.00000 127 -6.0034 2.00000 128 -5.9720 2.00000 129 -5.8979 2.00000 130 -5.8966 2.00000 131 -5.8502 2.00000 132 -5.7762 2.00000 133 -5.3810 2.00000 134 -5.3107 2.00000 135 -5.2383 2.00000 136 -5.1899 2.00000 137 -4.9996 2.00000 138 -4.9420 2.00000 139 -4.8503 2.00000 140 -4.7129 2.00000 141 -4.5205 2.00000 142 -4.4327 2.00000 143 -4.3855 2.00000 144 -4.2808 2.00000 145 -4.2123 2.00000 146 -4.1443 2.00000 147 -3.9141 2.00000 148 -3.8858 2.00000 149 -3.7637 2.00000 150 -3.7612 2.00000 151 -3.6644 2.00000 152 -3.6548 2.00000 153 -3.4620 2.00000 154 -3.3854 2.00000 155 -2.4610 2.00000 156 -2.3858 2.00000 157 -2.1994 2.00000 158 -2.1073 2.00000 159 -1.9017 1.98055 160 -1.8692 1.84401 161 -1.8019 0.62719 162 -0.5845 0.00000 163 -0.0676 0.00000 164 -0.0386 0.00000 165 0.6328 0.00000 166 1.0209 0.00000 167 1.4555 0.00000 168 1.5648 0.00000 169 1.7532 0.00000 170 1.8591 0.00000 171 2.0517 0.00000 172 2.1838 0.00000 173 2.4391 0.00000 174 2.4821 0.00000 175 2.6738 0.00000 176 2.6998 0.00000 177 2.8168 0.00000 178 2.9127 0.00000 179 2.9823 0.00000 180 3.0863 0.00000 181 3.0946 0.00000 182 3.2016 0.00000 183 3.2090 0.00000 184 3.3280 0.00000 185 3.3764 0.00000 186 3.5064 0.00000 187 3.5364 0.00000 188 3.6423 0.00000 189 3.6492 0.00000 190 3.8114 0.00000 191 3.8197 0.00000 192 4.0186 0.00000 193 4.0510 0.00000 194 4.1635 0.00000 195 4.2049 0.00000 196 4.2491 0.00000 197 4.3265 0.00000 198 4.3852 0.00000 199 4.5310 0.00000 200 4.5874 0.00000 201 4.6198 0.00000 202 4.7328 0.00000 203 4.9239 0.00000 204 4.9376 0.00000 205 5.0013 0.00000 206 5.0886 0.00000 207 5.1273 0.00000 208 5.2433 0.00000 209 5.3450 0.00000 210 5.3491 0.00000 211 5.4150 0.00000 212 5.4273 0.00000 213 5.4774 0.00000 214 5.6225 0.00000 215 5.6321 0.00000 216 5.6747 0.00000 217 5.7297 0.00000 218 5.7328 0.00000 219 5.7915 0.00000 220 5.8780 0.00000 221 5.8929 0.00000 222 5.9515 0.00000 223 5.9778 0.00000 224 6.0490 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2824 2.00000 2 -28.2737 2.00000 3 -26.4046 2.00000 4 -26.4011 2.00000 5 -25.6258 2.00000 6 -25.6068 2.00000 7 -25.3565 2.00000 8 -25.3456 2.00000 9 -25.1834 2.00000 10 -25.1001 2.00000 11 -24.9280 2.00000 12 -24.9269 2.00000 13 -24.5194 2.00000 14 -24.5107 2.00000 15 -24.4025 2.00000 16 -24.3922 2.00000 17 -24.1741 2.00000 18 -24.1666 2.00000 19 -24.0141 2.00000 20 -23.9881 2.00000 21 -23.8943 2.00000 22 -23.8217 2.00000 23 -23.3183 2.00000 24 -23.3107 2.00000 25 -23.1021 2.00000 26 -23.0955 2.00000 27 -22.1683 2.00000 28 -22.1664 2.00000 29 -21.8291 2.00000 30 -21.8283 2.00000 31 -21.5126 2.00000 32 -21.4679 2.00000 33 -21.1965 2.00000 34 -21.1522 2.00000 35 -20.3117 2.00000 36 -20.2858 2.00000 37 -20.2705 2.00000 38 -20.2569 2.00000 39 -20.0581 2.00000 40 -20.0173 2.00000 41 -14.6037 2.00000 42 -14.4198 2.00000 43 -14.3078 2.00000 44 -14.3010 2.00000 45 -13.6391 2.00000 46 -13.5464 2.00000 47 -13.2949 2.00000 48 -13.2450 2.00000 49 -12.9735 2.00000 50 -12.9679 2.00000 51 -12.8806 2.00000 52 -12.7623 2.00000 53 -12.4982 2.00000 54 -12.3407 2.00000 55 -11.8195 2.00000 56 -11.7752 2.00000 57 -11.4734 2.00000 58 -11.4409 2.00000 59 -11.2380 2.00000 60 -11.2050 2.00000 61 -11.1463 2.00000 62 -11.0796 2.00000 63 -10.9817 2.00000 64 -10.9280 2.00000 65 -10.8029 2.00000 66 -10.7098 2.00000 67 -10.6659 2.00000 68 -10.5906 2.00000 69 -10.4769 2.00000 70 -10.4063 2.00000 71 -10.1406 2.00000 72 -10.0337 2.00000 73 -9.9938 2.00000 74 -9.9476 2.00000 75 -9.9234 2.00000 76 -9.8955 2.00000 77 -9.7973 2.00000 78 -9.7750 2.00000 79 -9.7068 2.00000 80 -9.6633 2.00000 81 -9.5354 2.00000 82 -9.4521 2.00000 83 -9.4438 2.00000 84 -9.3549 2.00000 85 -9.1047 2.00000 86 -8.8190 2.00000 87 -8.6405 2.00000 88 -8.5231 2.00000 89 -8.4821 2.00000 90 -8.3994 2.00000 91 -8.3328 2.00000 92 -8.3096 2.00000 93 -8.1857 2.00000 94 -8.1693 2.00000 95 -8.0826 2.00000 96 -8.0648 2.00000 97 -7.9561 2.00000 98 -7.9437 2.00000 99 -7.9395 2.00000 100 -7.9056 2.00000 101 -7.8418 2.00000 102 -7.8126 2.00000 103 -7.7590 2.00000 104 -7.7248 2.00000 105 -7.6932 2.00000 106 -7.6008 2.00000 107 -7.5988 2.00000 108 -7.5480 2.00000 109 -7.5310 2.00000 110 -7.5141 2.00000 111 -7.4568 2.00000 112 -7.4525 2.00000 113 -7.3823 2.00000 114 -7.3332 2.00000 115 -7.0026 2.00000 116 -6.9701 2.00000 117 -6.7627 2.00000 118 -6.7424 2.00000 119 -6.6756 2.00000 120 -6.6414 2.00000 121 -6.6400 2.00000 122 -6.6103 2.00000 123 -6.3797 2.00000 124 -6.3714 2.00000 125 -6.2164 2.00000 126 -6.1270 2.00000 127 -6.0972 2.00000 128 -6.0577 2.00000 129 -5.8966 2.00000 130 -5.8907 2.00000 131 -5.8774 2.00000 132 -5.8721 2.00000 133 -5.4155 2.00000 134 -5.3640 2.00000 135 -5.2175 2.00000 136 -5.1780 2.00000 137 -4.9821 2.00000 138 -4.9580 2.00000 139 -4.8384 2.00000 140 -4.7733 2.00000 141 -4.4918 2.00000 142 -4.4595 2.00000 143 -4.3271 2.00000 144 -4.2811 2.00000 145 -4.2211 2.00000 146 -4.2049 2.00000 147 -3.9085 2.00000 148 -3.9075 2.00000 149 -3.7526 2.00000 150 -3.7389 2.00000 151 -3.6744 2.00000 152 -3.6728 2.00000 153 -3.4329 2.00000 154 -3.3935 2.00000 155 -2.4329 2.00000 156 -2.3963 2.00000 157 -2.1727 2.00000 158 -2.1275 2.00000 159 -1.9000 1.97796 160 -1.8839 1.93333 161 -1.4608 0.00000 162 -0.7117 0.00000 163 -0.0238 0.00000 164 0.2309 0.00000 165 0.4281 0.00000 166 0.9169 0.00000 167 1.1299 0.00000 168 1.5188 0.00000 169 1.6024 0.00000 170 1.8359 0.00000 171 2.1511 0.00000 172 2.3368 0.00000 173 2.4231 0.00000 174 2.5345 0.00000 175 2.6689 0.00000 176 2.7367 0.00000 177 2.8320 0.00000 178 2.9110 0.00000 179 3.1158 0.00000 180 3.1777 0.00000 181 3.2516 0.00000 182 3.3169 0.00000 183 3.3440 0.00000 184 3.3597 0.00000 185 3.3943 0.00000 186 3.4216 0.00000 187 3.5535 0.00000 188 3.6689 0.00000 189 3.8066 0.00000 190 3.8511 0.00000 191 3.8591 0.00000 192 3.9485 0.00000 193 4.0618 0.00000 194 4.1222 0.00000 195 4.1561 0.00000 196 4.3747 0.00000 197 4.4850 0.00000 198 4.4995 0.00000 199 4.5595 0.00000 200 4.6126 0.00000 201 4.6919 0.00000 202 4.7596 0.00000 203 4.8109 0.00000 204 4.8423 0.00000 205 4.8919 0.00000 206 5.0340 0.00000 207 5.0556 0.00000 208 5.1778 0.00000 209 5.1950 0.00000 210 5.3022 0.00000 211 5.4062 0.00000 212 5.4265 0.00000 213 5.4840 0.00000 214 5.5050 0.00000 215 5.5901 0.00000 216 5.6229 0.00000 217 5.6896 0.00000 218 5.8082 0.00000 219 5.8216 0.00000 220 5.8462 0.00000 221 5.9248 0.00000 222 5.9386 0.00000 223 6.0152 0.00000 224 6.1117 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2803 2.00000 2 -28.2803 2.00000 3 -26.4030 2.00000 4 -26.4030 2.00000 5 -25.6134 2.00000 6 -25.6134 2.00000 7 -25.3762 2.00000 8 -25.3762 2.00000 9 -25.0959 2.00000 10 -25.0959 2.00000 11 -24.9367 2.00000 12 -24.9367 2.00000 13 -24.4647 2.00000 14 -24.4647 2.00000 15 -24.3987 2.00000 16 -24.3976 2.00000 17 -24.1292 2.00000 18 -24.1292 2.00000 19 -24.1026 2.00000 20 -24.1026 2.00000 21 -23.8712 2.00000 22 -23.8712 2.00000 23 -23.3109 2.00000 24 -23.3109 2.00000 25 -23.1015 2.00000 26 -23.1015 2.00000 27 -22.1701 2.00000 28 -22.1700 2.00000 29 -21.8041 2.00000 30 -21.8040 2.00000 31 -21.5097 2.00000 32 -21.5096 2.00000 33 -21.1820 2.00000 34 -21.1818 2.00000 35 -20.3038 2.00000 36 -20.3023 2.00000 37 -20.2466 2.00000 38 -20.2454 2.00000 39 -20.0456 2.00000 40 -20.0452 2.00000 41 -14.4664 2.00000 42 -14.4664 2.00000 43 -14.3050 2.00000 44 -14.3050 2.00000 45 -13.3883 2.00000 46 -13.3883 2.00000 47 -13.3324 2.00000 48 -13.3324 2.00000 49 -13.0273 2.00000 50 -13.0273 2.00000 51 -12.7215 2.00000 52 -12.7215 2.00000 53 -12.5872 2.00000 54 -12.5872 2.00000 55 -11.6745 2.00000 56 -11.6745 2.00000 57 -11.5137 2.00000 58 -11.5137 2.00000 59 -11.3250 2.00000 60 -11.3250 2.00000 61 -11.2144 2.00000 62 -11.2144 2.00000 63 -10.9879 2.00000 64 -10.9878 2.00000 65 -10.7581 2.00000 66 -10.7575 2.00000 67 -10.6194 2.00000 68 -10.6193 2.00000 69 -10.5385 2.00000 70 -10.5384 2.00000 71 -10.0888 2.00000 72 -10.0888 2.00000 73 -9.9759 2.00000 74 -9.9757 2.00000 75 -9.8836 2.00000 76 -9.8835 2.00000 77 -9.6742 2.00000 78 -9.6742 2.00000 79 -9.6312 2.00000 80 -9.6310 2.00000 81 -9.5756 2.00000 82 -9.5756 2.00000 83 -9.4663 2.00000 84 -9.4663 2.00000 85 -8.9561 2.00000 86 -8.9559 2.00000 87 -8.5350 2.00000 88 -8.5350 2.00000 89 -8.4137 2.00000 90 -8.4137 2.00000 91 -8.2914 2.00000 92 -8.2914 2.00000 93 -8.2470 2.00000 94 -8.2470 2.00000 95 -8.0796 2.00000 96 -8.0794 2.00000 97 -7.9604 2.00000 98 -7.9603 2.00000 99 -7.8476 2.00000 100 -7.8476 2.00000 101 -7.8003 2.00000 102 -7.8003 2.00000 103 -7.6484 2.00000 104 -7.6483 2.00000 105 -7.6200 2.00000 106 -7.6200 2.00000 107 -7.5467 2.00000 108 -7.5463 2.00000 109 -7.5406 2.00000 110 -7.5405 2.00000 111 -7.5161 2.00000 112 -7.5161 2.00000 113 -7.3392 2.00000 114 -7.3392 2.00000 115 -7.0627 2.00000 116 -7.0625 2.00000 117 -6.8155 2.00000 118 -6.8153 2.00000 119 -6.6429 2.00000 120 -6.6428 2.00000 121 -6.6077 2.00000 122 -6.6072 2.00000 123 -6.4194 2.00000 124 -6.4191 2.00000 125 -6.1073 2.00000 126 -6.1071 2.00000 127 -6.0284 2.00000 128 -6.0283 2.00000 129 -5.9053 2.00000 130 -5.9053 2.00000 131 -5.8143 2.00000 132 -5.8143 2.00000 133 -5.3270 2.00000 134 -5.3270 2.00000 135 -5.2218 2.00000 136 -5.2218 2.00000 137 -4.9707 2.00000 138 -4.9706 2.00000 139 -4.7689 2.00000 140 -4.7688 2.00000 141 -4.4669 2.00000 142 -4.4668 2.00000 143 -4.3283 2.00000 144 -4.3282 2.00000 145 -4.2154 2.00000 146 -4.2151 2.00000 147 -3.9032 2.00000 148 -3.9023 2.00000 149 -3.7355 2.00000 150 -3.7344 2.00000 151 -3.6915 2.00000 152 -3.6908 2.00000 153 -3.4179 2.00000 154 -3.4178 2.00000 155 -2.4176 2.00000 156 -2.4168 2.00000 157 -2.1540 2.00000 158 -2.1528 2.00000 159 -1.8897 1.95447 160 -1.8882 1.94952 161 -1.4025 0.00000 162 -1.4025 0.00000 163 0.3018 0.00000 164 0.3018 0.00000 165 1.0862 0.00000 166 1.0862 0.00000 167 1.1388 0.00000 168 1.1388 0.00000 169 1.6611 0.00000 170 1.6611 0.00000 171 1.9775 0.00000 172 1.9775 0.00000 173 2.4517 0.00000 174 2.4517 0.00000 175 2.7677 0.00000 176 2.7677 0.00000 177 2.9469 0.00000 178 2.9469 0.00000 179 3.1391 0.00000 180 3.1391 0.00000 181 3.2021 0.00000 182 3.2021 0.00000 183 3.3000 0.00000 184 3.3000 0.00000 185 3.4052 0.00000 186 3.4052 0.00000 187 3.6341 0.00000 188 3.6341 0.00000 189 3.7407 0.00000 190 3.7408 0.00000 191 3.9767 0.00000 192 3.9767 0.00000 193 4.2420 0.00000 194 4.2420 0.00000 195 4.3032 0.00000 196 4.3033 0.00000 197 4.4152 0.00000 198 4.4153 0.00000 199 4.4697 0.00000 200 4.4697 0.00000 201 4.7186 0.00000 202 4.7188 0.00000 203 4.7999 0.00000 204 4.8000 0.00000 205 4.9509 0.00000 206 4.9510 0.00000 207 5.0399 0.00000 208 5.0399 0.00000 209 5.1127 0.00000 210 5.1128 0.00000 211 5.3181 0.00000 212 5.3182 0.00000 213 5.4507 0.00000 214 5.4509 0.00000 215 5.6484 0.00000 216 5.6485 0.00000 217 5.6994 0.00000 218 5.6995 0.00000 219 5.7470 0.00000 220 5.7470 0.00000 221 5.8909 0.00000 222 5.8909 0.00000 223 5.9355 0.00000 224 5.9356 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2791 2.00000 2 -28.2771 2.00000 3 -26.4033 2.00000 4 -26.4024 2.00000 5 -25.6225 2.00000 6 -25.6009 2.00000 7 -25.3845 2.00000 8 -25.3754 2.00000 9 -25.1018 2.00000 10 -25.0805 2.00000 11 -24.9860 2.00000 12 -24.9140 2.00000 13 -24.5250 2.00000 14 -24.5193 2.00000 15 -24.3980 2.00000 16 -24.3967 2.00000 17 -24.1745 2.00000 18 -24.1660 2.00000 19 -24.0185 2.00000 20 -23.9765 2.00000 21 -23.8887 2.00000 22 -23.8280 2.00000 23 -23.3150 2.00000 24 -23.3136 2.00000 25 -23.1053 2.00000 26 -23.0929 2.00000 27 -22.1675 2.00000 28 -22.1674 2.00000 29 -21.8356 2.00000 30 -21.8258 2.00000 31 -21.5040 2.00000 32 -21.4647 2.00000 33 -21.2072 2.00000 34 -21.1491 2.00000 35 -20.3120 2.00000 36 -20.2910 2.00000 37 -20.2640 2.00000 38 -20.2590 2.00000 39 -20.0577 2.00000 40 -20.0166 2.00000 41 -14.5572 2.00000 42 -14.5027 2.00000 43 -14.3097 2.00000 44 -14.3000 2.00000 45 -13.5543 2.00000 46 -13.4203 2.00000 47 -13.3231 2.00000 48 -13.2785 2.00000 49 -13.0680 2.00000 50 -13.0318 2.00000 51 -12.8573 2.00000 52 -12.7856 2.00000 53 -12.5356 2.00000 54 -12.3602 2.00000 55 -11.6936 2.00000 56 -11.6156 2.00000 57 -11.5171 2.00000 58 -11.5111 2.00000 59 -11.3066 2.00000 60 -11.2032 2.00000 61 -11.1430 2.00000 62 -11.0730 2.00000 63 -10.9683 2.00000 64 -10.9262 2.00000 65 -10.7939 2.00000 66 -10.7315 2.00000 67 -10.6999 2.00000 68 -10.6040 2.00000 69 -10.4893 2.00000 70 -10.4407 2.00000 71 -10.0630 2.00000 72 -10.0306 2.00000 73 -9.9638 2.00000 74 -9.9372 2.00000 75 -9.9144 2.00000 76 -9.9135 2.00000 77 -9.8046 2.00000 78 -9.7256 2.00000 79 -9.6925 2.00000 80 -9.5915 2.00000 81 -9.5908 2.00000 82 -9.5000 2.00000 83 -9.4390 2.00000 84 -9.3893 2.00000 85 -9.0267 2.00000 86 -9.0186 2.00000 87 -8.6318 2.00000 88 -8.5080 2.00000 89 -8.4437 2.00000 90 -8.4288 2.00000 91 -8.3914 2.00000 92 -8.2938 2.00000 93 -8.1756 2.00000 94 -8.1368 2.00000 95 -8.1190 2.00000 96 -8.0276 2.00000 97 -7.9768 2.00000 98 -7.9462 2.00000 99 -7.9228 2.00000 100 -7.9161 2.00000 101 -7.8114 2.00000 102 -7.7748 2.00000 103 -7.7113 2.00000 104 -7.6863 2.00000 105 -7.6470 2.00000 106 -7.6203 2.00000 107 -7.5686 2.00000 108 -7.5415 2.00000 109 -7.5227 2.00000 110 -7.5019 2.00000 111 -7.4684 2.00000 112 -7.4452 2.00000 113 -7.3942 2.00000 114 -7.3248 2.00000 115 -7.1140 2.00000 116 -7.0379 2.00000 117 -6.8604 2.00000 118 -6.7513 2.00000 119 -6.6499 2.00000 120 -6.6380 2.00000 121 -6.6182 2.00000 122 -6.5479 2.00000 123 -6.4399 2.00000 124 -6.2599 2.00000 125 -6.1936 2.00000 126 -6.1467 2.00000 127 -6.1236 2.00000 128 -6.0893 2.00000 129 -5.9104 2.00000 130 -5.9004 2.00000 131 -5.8734 2.00000 132 -5.8540 2.00000 133 -5.4447 2.00000 134 -5.3268 2.00000 135 -5.1987 2.00000 136 -5.1647 2.00000 137 -4.9665 2.00000 138 -4.9543 2.00000 139 -4.8412 2.00000 140 -4.8015 2.00000 141 -4.5065 2.00000 142 -4.4329 2.00000 143 -4.3473 2.00000 144 -4.2900 2.00000 145 -4.2139 2.00000 146 -4.1930 2.00000 147 -3.9155 2.00000 148 -3.8967 2.00000 149 -3.7757 2.00000 150 -3.7206 2.00000 151 -3.6992 2.00000 152 -3.6705 2.00000 153 -3.4181 2.00000 154 -3.3947 2.00000 155 -2.4520 2.00000 156 -2.3879 2.00000 157 -2.1739 2.00000 158 -2.1188 2.00000 159 -1.8919 1.96063 160 -1.8884 1.95021 161 -1.1578 0.00000 162 -1.0944 0.00000 163 -0.1424 0.00000 164 0.0366 0.00000 165 0.7685 0.00000 166 0.9935 0.00000 167 1.3337 0.00000 168 1.5841 0.00000 169 1.7875 0.00000 170 1.8940 0.00000 171 2.0191 0.00000 172 2.0738 0.00000 173 2.5209 0.00000 174 2.5329 0.00000 175 2.6089 0.00000 176 2.7564 0.00000 177 2.8160 0.00000 178 2.8704 0.00000 179 3.0339 0.00000 180 3.0672 0.00000 181 3.2259 0.00000 182 3.2673 0.00000 183 3.3116 0.00000 184 3.3715 0.00000 185 3.4208 0.00000 186 3.4264 0.00000 187 3.5945 0.00000 188 3.6243 0.00000 189 3.7054 0.00000 190 3.7568 0.00000 191 3.8678 0.00000 192 3.8804 0.00000 193 4.0919 0.00000 194 4.2099 0.00000 195 4.3091 0.00000 196 4.3291 0.00000 197 4.4406 0.00000 198 4.4985 0.00000 199 4.5707 0.00000 200 4.5864 0.00000 201 4.7296 0.00000 202 4.8126 0.00000 203 4.8409 0.00000 204 4.9457 0.00000 205 4.9851 0.00000 206 5.0084 0.00000 207 5.0484 0.00000 208 5.1461 0.00000 209 5.2629 0.00000 210 5.2961 0.00000 211 5.3720 0.00000 212 5.3885 0.00000 213 5.5125 0.00000 214 5.5147 0.00000 215 5.5715 0.00000 216 5.6223 0.00000 217 5.6605 0.00000 218 5.6960 0.00000 219 5.7686 0.00000 220 5.8308 0.00000 221 5.8407 0.00000 222 5.9075 0.00000 223 5.9706 0.00000 224 5.9815 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.956 -0.002 0.011 -0.007 -0.004 0.023 -0.014 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.001 -0.007 -0.000 0.001 6.918 -0.001 0.002 10.351 -0.001 -0.004 10.352 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.353 0.002 -0.000 14.572 0.003 -0.004 -0.014 -0.001 0.002 10.351 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.903 -0.042 0.005 -0.041 0.024 -0.001 0.005 -0.004 0.010 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.041 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289242 Edisp (eV): -5.24673 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78925.94329 79121.75570-85645.62218 -311.43653 548.84311 113.76201 Hartree 83734.60535 83991.28831-78039.40373 -123.90904 257.36216 90.93653 E(xc) -1470.19270 -1470.39122 -1473.06061 -0.99960 1.56512 0.19485 Local ************************159340.55280 387.48620 -734.62071 -206.72777 n-local -843.92069 -837.61202 -853.15162 -2.10024 1.87302 0.66414 augment 206.63413 210.64960 218.72349 3.08200 -4.72267 0.24221 Kinetic 6061.50536 6105.52592 6242.53565 48.19051 -69.75031 0.96147 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69413 -6.71460 -5.85694 0.02838 0.13602 -0.07610 ------------------------------------------------------------------------------------- Total 3.11482 -2.37048 -2.54451 0.34167 0.68575 -0.04266 in kB 2.68872 -2.04620 -2.19643 0.29493 0.59194 -0.03683 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.358E+01 -.681E+00 0.148E+03 -.278E+01 0.896E+00 -.149E+03 -.861E+00 -.210E+00 0.138E+01 0.618E-03 -.239E-02 0.147E-03 0.358E+01 -.685E+00 0.148E+03 -.278E+01 0.896E+00 -.149E+03 -.861E+00 -.210E+00 0.138E+01 -.252E-03 0.240E-02 0.471E-03 0.329E+01 -.264E+01 -.279E+03 -.348E+01 0.207E+01 0.278E+03 0.205E+00 0.599E+00 0.126E+01 0.332E-04 0.882E-06 0.616E-03 0.329E+01 -.264E+01 -.279E+03 -.348E+01 0.207E+01 0.278E+03 0.205E+00 0.599E+00 0.126E+01 0.268E-04 0.101E-03 0.653E-03 -.630E+01 -.119E+02 -.289E+03 0.503E+01 0.134E+02 0.284E+03 0.126E+01 -.149E+01 0.548E+01 -.203E-03 0.102E-02 0.267E-02 0.436E+01 0.549E+01 0.994E+03 -.582E+01 -.805E+01 -.100E+04 0.144E+01 0.254E+01 0.626E+01 -.133E-02 -.629E-03 0.142E-01 -.630E+01 -.119E+02 -.289E+03 0.503E+01 0.134E+02 0.284E+03 0.126E+01 -.149E+01 0.548E+01 -.599E-04 0.184E-02 0.357E-02 0.436E+01 0.550E+01 0.994E+03 -.582E+01 -.805E+01 -.100E+04 0.144E+01 0.254E+01 0.626E+01 0.475E-03 -.111E-02 -.166E-01 -.187E+03 0.106E+03 -.201E+03 0.223E+03 -.126E+03 0.193E+03 -.354E+02 0.208E+02 0.863E+01 0.142E-02 -.672E-04 0.499E-02 0.209E+03 -.159E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.321E+02 -.285E+02 0.155E+02 0.864E-02 -.174E-01 -.224E-02 -.187E+03 0.106E+03 -.201E+03 0.223E+03 -.126E+03 0.193E+03 -.354E+02 0.208E+02 0.863E+01 0.149E-02 -.297E-03 0.376E-02 0.209E+03 -.159E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.321E+02 -.285E+02 0.155E+02 -.102E-01 0.127E-01 -.399E-03 -.334E+02 -.100E+03 -.830E+03 0.370E+02 0.113E+03 0.862E+03 -.359E+01 -.129E+02 -.315E+02 0.742E-03 -.492E-04 0.480E-02 -.429E+01 0.224E+03 0.127E+04 0.496E+01 -.263E+03 -.131E+04 -.671E+00 0.398E+02 0.361E+02 -.110E-03 -.167E-01 -.629E-02 -.334E+02 -.100E+03 -.830E+03 0.370E+02 0.113E+03 0.862E+03 -.359E+01 -.129E+02 -.315E+02 0.781E-03 0.429E-03 0.501E-02 -.429E+01 0.224E+03 0.127E+04 0.496E+01 -.263E+03 -.131E+04 -.671E+00 0.398E+02 0.361E+02 -.292E-03 0.151E-01 0.655E-02 0.717E+01 -.187E+03 0.783E+02 -.894E+01 0.223E+03 -.113E+03 0.177E+01 -.367E+02 0.346E+02 -.448E-03 0.265E-04 0.587E-02 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.467E+03 0.521E+01 0.138E+02 -.298E+02 -.384E-02 -.877E-02 0.166E-01 0.717E+01 -.187E+03 0.783E+02 -.894E+01 0.223E+03 -.113E+03 0.177E+01 -.367E+02 0.346E+02 -.729E-04 0.243E-02 0.616E-02 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.467E+03 0.521E+01 0.138E+02 -.298E+02 0.147E-02 0.910E-02 -.175E-01 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.513E+01 0.640E-03 -.283E-03 0.364E-02 -.243E+03 -.960E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.703E+01 0.101E-01 0.827E-02 0.301E-02 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.513E+01 0.833E-03 -.184E-03 0.499E-02 -.243E+03 -.960E+02 0.104E+04 0.278E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.703E+01 -.117E-01 -.110E-01 -.397E-02 -.191E+02 -.224E+02 0.224E+03 0.104E+02 0.237E+02 -.263E+03 0.871E+01 -.128E+01 0.386E+02 -.232E-02 -.283E-02 0.530E-02 0.235E+02 0.360E+02 0.585E+03 -.161E+02 -.466E+02 -.559E+03 -.745E+01 0.106E+02 -.264E+02 0.514E-02 -.132E-01 -.359E-02 -.191E+02 -.224E+02 0.224E+03 0.104E+02 0.237E+02 -.263E+03 0.871E+01 -.128E+01 0.386E+02 -.117E-02 0.205E-02 0.263E-02 0.235E+02 0.359E+02 0.585E+03 -.161E+02 -.466E+02 -.559E+03 -.745E+01 0.106E+02 -.264E+02 -.659E-02 0.103E-01 0.547E-03 -.337E+02 0.292E+02 0.652E+02 0.712E+02 -.397E+02 -.464E+02 -.374E+02 0.105E+02 -.188E+02 -.388E-02 0.748E-02 -.568E-04 0.518E+02 -.563E+02 0.775E+03 -.772E+02 0.668E+02 -.767E+03 0.254E+02 -.105E+02 -.807E+01 0.576E-02 0.155E-01 0.954E-03 -.337E+02 0.292E+02 0.652E+02 0.712E+02 -.397E+02 -.464E+02 -.374E+02 0.105E+02 -.188E+02 -.264E-02 0.253E-02 0.149E-02 0.518E+02 -.563E+02 0.775E+03 -.772E+02 0.668E+02 -.767E+03 0.254E+02 -.105E+02 -.807E+01 -.416E-02 -.167E-01 0.290E-02 0.485E+02 -.249E+02 0.186E+03 -.691E+02 0.396E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.207E-02 -.332E-02 -.384E-02 -.530E+02 -.825E+01 0.507E+03 0.378E+02 -.673E+01 -.482E+03 0.151E+02 0.150E+02 -.248E+02 0.451E-02 -.506E-03 0.588E-02 0.485E+02 -.249E+02 0.185E+03 -.691E+02 0.396E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.212E-02 0.786E-03 0.826E-02 -.530E+02 -.825E+01 0.507E+03 0.378E+02 -.673E+01 -.482E+03 0.151E+02 0.150E+02 -.248E+02 -.380E-02 0.129E-02 -.791E-02 0.695E+01 -.339E+01 -.749E+03 -.237E+02 0.510E+01 0.776E+03 0.168E+02 -.168E+01 -.272E+02 -.608E-04 0.199E-02 0.228E-02 0.937E+01 0.529E+01 -.108E+04 -.259E+02 0.144E+02 0.111E+04 0.165E+02 -.197E+02 -.274E+02 -.412E-03 0.597E-04 -.548E-03 0.695E+01 -.339E+01 -.749E+03 -.237E+02 0.510E+01 0.776E+03 0.168E+02 -.168E+01 -.272E+02 -.336E-04 0.237E-02 0.206E-02 0.937E+01 0.529E+01 -.108E+04 -.259E+02 0.144E+02 0.111E+04 0.165E+02 -.197E+02 -.274E+02 -.403E-03 0.163E-03 -.372E-03 0.635E+01 0.169E+01 -.810E+03 0.789E+01 0.783E+00 0.838E+03 -.142E+02 -.247E+01 -.279E+02 0.112E-02 0.862E-03 0.166E-02 -.288E+02 0.194E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.368E+02 -.702E+01 -.889E+01 -.113E-02 0.283E-02 0.150E-02 0.635E+01 0.169E+01 -.810E+03 0.789E+01 0.783E+00 0.838E+03 -.142E+02 -.247E+01 -.279E+02 0.115E-02 0.514E-03 0.187E-02 -.288E+02 0.194E+02 -.105E+04 0.657E+02 -.123E+02 0.106E+04 -.368E+02 -.702E+01 -.889E+01 -.112E-02 0.277E-02 0.134E-02 -.144E+02 -.434E+02 -.109E+04 0.295E+02 0.524E+02 0.105E+04 -.151E+02 -.900E+01 0.375E+02 0.143E-02 0.276E-03 0.177E-03 0.774E+01 -.509E+01 -.426E+03 -.697E+01 0.162E+02 0.453E+03 -.744E+00 -.111E+02 -.262E+02 0.303E-02 0.879E-03 0.240E-02 -.144E+02 -.434E+02 -.109E+04 0.295E+02 0.524E+02 0.105E+04 -.151E+02 -.900E+01 0.375E+02 0.143E-02 0.189E-03 0.193E-03 0.774E+01 -.509E+01 -.426E+03 -.697E+01 0.162E+02 0.453E+03 -.744E+00 -.111E+02 -.262E+02 0.311E-02 0.282E-03 0.159E-02 0.146E+02 -.431E+02 -.303E+02 -.171E+02 0.485E+02 0.361E+02 0.248E+01 -.540E+01 -.576E+01 0.717E-04 -.226E-03 0.526E-03 0.320E+01 0.160E+02 0.172E+03 -.141E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 0.230E-02 -.316E-02 -.186E-02 0.146E+02 -.431E+02 -.303E+02 -.171E+02 0.485E+02 0.361E+02 0.248E+01 -.540E+01 -.576E+01 0.142E-03 0.971E-04 0.727E-04 0.320E+01 0.160E+02 0.172E+03 -.141E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 -.221E-02 0.282E-02 0.134E-02 -.465E+02 0.328E+02 -.221E+01 0.522E+02 -.377E+02 0.554E+01 -.570E+01 0.490E+01 -.330E+01 -.448E-04 -.412E-03 0.590E-03 0.382E+02 -.219E+02 0.129E+03 -.431E+02 0.269E+02 -.131E+03 0.496E+01 -.494E+01 0.189E+01 0.471E-03 -.219E-02 0.112E-02 -.465E+02 0.328E+02 -.221E+01 0.522E+02 -.377E+02 0.554E+01 -.570E+01 0.490E+01 -.330E+01 0.154E-03 0.359E-03 0.389E-03 0.382E+02 -.219E+02 0.129E+03 -.431E+02 0.269E+02 -.131E+03 0.496E+01 -.494E+01 0.189E+01 -.992E-03 0.261E-02 -.138E-02 0.520E+02 0.490E+02 0.562E+02 -.576E+02 -.541E+02 -.594E+02 0.562E+01 0.517E+01 0.322E+01 -.583E-03 0.481E-03 0.125E-03 -.368E+02 -.217E+02 0.115E+03 0.431E+02 0.253E+02 -.115E+03 -.631E+01 -.357E+01 -.647E+00 0.156E-02 0.236E-02 -.127E-02 0.520E+02 0.490E+02 0.562E+02 -.576E+02 -.541E+02 -.594E+02 0.562E+01 0.517E+01 0.322E+01 -.361E-03 -.593E-03 0.197E-03 -.368E+02 -.217E+02 0.115E+03 0.431E+02 0.253E+02 -.115E+03 -.631E+01 -.357E+01 -.647E+00 -.128E-02 -.221E-02 0.132E-02 0.343E+02 -.621E+02 0.163E+02 -.377E+02 0.696E+02 -.165E+02 0.339E+01 -.748E+01 0.153E+00 -.245E-03 0.514E-03 -.819E-04 -.117E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.862E+00 0.586E+01 0.457E+01 0.137E-02 0.417E-02 0.252E-04 0.343E+02 -.621E+02 0.163E+02 -.377E+02 0.696E+02 -.165E+02 0.339E+01 -.748E+01 0.153E+00 -.654E-04 -.860E-04 0.685E-03 -.117E+02 0.265E+02 0.192E+03 0.125E+02 -.324E+02 -.197E+03 -.862E+00 0.586E+01 0.457E+01 -.124E-02 -.428E-02 -.348E-03 -.676E+02 -.836E+01 0.652E+02 0.752E+02 0.835E+01 -.674E+02 -.758E+01 -.761E-03 0.222E+01 -.245E-03 -.519E-03 -.812E-03 -.243E+01 -.276E+01 0.159E+03 -.452E+00 0.328E+01 -.163E+03 0.291E+01 -.505E+00 0.457E+01 0.210E-02 -.131E-03 0.232E-02 -.676E+02 -.837E+01 0.652E+02 0.752E+02 0.835E+01 -.674E+02 -.758E+01 -.761E-03 0.222E+01 0.251E-03 0.357E-03 0.148E-02 -.243E+01 -.277E+01 0.159E+03 -.452E+00 0.328E+01 -.163E+03 0.291E+01 -.505E+00 0.457E+01 -.209E-02 0.138E-03 -.262E-02 0.307E+02 0.330E+02 0.829E+02 -.331E+02 -.375E+02 -.870E+02 0.243E+01 0.439E+01 0.402E+01 0.170E-03 0.637E-04 -.132E-02 -.610E+02 -.381E+02 0.108E+03 0.678E+02 0.423E+02 -.110E+03 -.680E+01 -.417E+01 0.126E+01 0.253E-03 0.463E-03 0.812E-03 0.307E+02 0.330E+02 0.829E+02 -.331E+02 -.375E+02 -.870E+02 0.243E+01 0.439E+01 0.402E+01 -.148E-03 -.674E-05 0.208E-02 -.610E+02 -.381E+02 0.108E+03 0.678E+02 0.423E+02 -.110E+03 -.680E+01 -.417E+01 0.126E+01 -.467E-04 -.312E-03 -.740E-03 0.516E+01 -.164E+02 -.450E+02 -.645E+01 0.204E+02 0.398E+02 0.132E+01 -.392E+01 0.529E+01 0.709E-04 -.862E-04 0.554E-03 0.157E+02 0.674E+02 -.155E+03 -.164E+02 -.750E+02 0.153E+03 0.800E+00 0.753E+01 0.186E+01 -.194E-04 -.841E-04 0.212E-03 0.516E+01 -.164E+02 -.450E+02 -.645E+01 0.204E+02 0.398E+02 0.132E+01 -.392E+01 0.529E+01 0.767E-04 -.158E-04 0.461E-03 0.157E+02 0.674E+02 -.155E+03 -.164E+02 -.750E+02 0.153E+03 0.800E+00 0.753E+01 0.186E+01 -.176E-04 -.872E-04 0.252E-03 -.490E+02 0.147E+02 -.973E+02 0.551E+02 -.186E+02 0.957E+02 -.605E+01 0.388E+01 0.166E+01 0.748E-04 -.504E-04 0.312E-03 -.487E+02 -.147E+02 -.140E+03 0.545E+02 0.167E+02 0.136E+03 -.578E+01 -.204E+01 0.373E+01 0.159E-03 0.229E-04 0.126E-03 -.490E+02 0.147E+02 -.973E+02 0.551E+02 -.186E+02 0.957E+02 -.605E+01 0.388E+01 0.166E+01 0.834E-04 0.329E-04 0.290E-03 -.487E+02 -.147E+02 -.140E+03 0.545E+02 0.167E+02 0.136E+03 -.578E+01 -.204E+01 0.373E+01 0.162E-03 0.504E-04 0.161E-03 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.554E+01 0.395E+01 0.151E+01 -.180E-03 -.216E-04 0.367E-03 0.717E+02 -.292E+02 -.209E+03 -.790E+02 0.323E+02 0.212E+03 0.726E+01 -.312E+01 -.273E+01 0.523E-04 0.938E-04 0.151E-03 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.554E+01 0.395E+01 0.151E+01 -.177E-03 -.962E-04 0.385E-03 0.717E+02 -.292E+02 -.209E+03 -.790E+02 0.323E+02 0.212E+03 0.726E+01 -.312E+01 -.273E+01 0.535E-04 0.820E-04 0.132E-03 -.340E+01 -.175E+02 -.510E+02 0.451E+01 0.215E+02 0.456E+02 -.112E+01 -.403E+01 0.548E+01 -.558E-04 0.576E-04 0.517E-03 0.644E+01 0.491E+02 -.130E+03 -.819E+01 -.550E+02 0.127E+03 0.172E+01 0.593E+01 0.389E+01 -.110E-03 -.712E-04 0.147E-03 -.340E+01 -.175E+02 -.510E+02 0.451E+01 0.215E+02 0.456E+02 -.112E+01 -.403E+01 0.548E+01 -.448E-04 -.128E-04 0.609E-03 0.644E+01 0.491E+02 -.130E+03 -.819E+01 -.550E+02 0.127E+03 0.172E+01 0.593E+01 0.389E+01 -.106E-03 -.649E-04 0.107E-03 0.628E+02 -.442E+02 -.222E+03 -.690E+02 0.485E+02 0.226E+03 0.621E+01 -.425E+01 -.374E+01 -.516E-04 -.261E-04 0.134E-04 0.385E+02 0.642E+01 -.592E+01 -.451E+02 -.751E+01 0.150E+01 0.659E+01 0.108E+01 0.438E+01 0.175E-04 -.702E-04 0.435E-03 0.628E+02 -.442E+02 -.222E+03 -.690E+02 0.485E+02 0.226E+03 0.621E+01 -.425E+01 -.374E+01 -.496E-04 -.333E-04 0.176E-04 0.385E+02 0.642E+01 -.592E+01 -.451E+02 -.751E+01 0.150E+01 0.659E+01 0.108E+01 0.438E+01 0.477E-04 -.196E-03 0.247E-03 -.352E+02 0.498E+02 -.239E+03 0.387E+02 -.553E+02 0.244E+03 -.351E+01 0.552E+01 -.528E+01 0.772E-04 0.146E-04 -.133E-03 -.324E+02 0.200E+02 -.112E+02 0.387E+02 -.225E+02 0.733E+01 -.630E+01 0.246E+01 0.380E+01 -.129E-04 -.130E-04 0.337E-03 -.352E+02 0.498E+02 -.239E+03 0.387E+02 -.553E+02 0.244E+03 -.351E+01 0.552E+01 -.528E+01 0.770E-04 0.220E-04 -.132E-03 -.324E+02 0.200E+02 -.112E+02 0.387E+02 -.225E+02 0.733E+01 -.630E+01 0.246E+01 0.380E+01 -.139E-04 0.885E-04 0.557E-03 ----------------------------------------------------------------------------------------------- 0.200E+02 0.488E+02 0.103E+03 0.263E-12 -.270E-12 0.241E-11 -.200E+02 -.488E+02 -.103E+03 -.709E-02 0.108E-01 0.761E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14277 -0.10710 15.12486 -0.036063 0.006751 0.016323 3.46246 4.84319 15.12486 -0.036063 0.006751 0.016323 6.91240 9.11590 21.19455 0.005803 0.014629 -0.020574 3.30717 4.16560 21.19455 0.005803 0.014629 -0.020574 3.16536 8.14636 18.88481 -0.002483 0.038280 -0.010994 3.83998 1.62417 12.60663 -0.012917 -0.014400 0.005002 6.77060 3.19607 18.88481 -0.002483 0.038280 -0.010994 0.23474 6.57446 12.60663 -0.012917 -0.014400 0.005002 0.81204 2.39613 18.71755 0.021038 -0.018001 -0.005201 6.37914 7.57487 12.38285 0.013934 -0.024672 -0.013095 4.41727 7.34643 18.71755 0.021038 -0.018001 -0.005201 2.77390 2.62457 12.38285 0.013934 -0.024672 -0.013095 3.23401 8.79624 20.29582 0.003453 0.010269 0.021004 3.85694 0.53773 11.65946 0.001465 -0.001604 0.006204 6.83925 3.84594 20.29582 0.003453 0.010269 0.021004 0.25171 5.48803 11.65946 0.001465 -0.001604 0.006204 3.05056 9.19548 17.89883 -0.003807 0.002120 0.016297 3.61263 1.02151 14.04456 0.007060 0.010865 -0.025570 6.65579 4.24518 17.89883 -0.003807 0.002120 0.016297 0.00740 5.97180 14.04456 0.007060 0.010865 -0.025570 2.01126 7.21037 18.90185 -0.028087 -0.005467 0.005201 5.17290 2.33727 12.69663 0.001662 -0.008417 0.006470 5.61649 2.26008 18.90185 -0.028087 -0.005467 0.005201 1.56767 7.28757 12.69663 0.001662 -0.008417 0.006470 1.25877 0.75337 16.42038 0.012903 0.003899 0.004698 5.38949 8.88929 14.31066 -0.041121 0.003837 -0.027824 4.86401 5.70367 16.42038 0.012903 0.003899 0.004698 1.78426 3.93899 14.31066 -0.041121 0.003837 -0.027824 2.03587 5.02146 16.80451 -0.011788 0.004975 -0.008271 4.86096 4.74662 13.74225 0.016832 0.007683 -0.006032 5.64111 0.07117 16.80451 -0.011788 0.004975 -0.008271 1.25573 9.69692 13.74225 0.016832 0.007683 -0.006032 0.53030 7.80595 15.84342 -0.017759 0.007476 -0.001197 6.62161 1.92804 14.72347 -0.010193 0.000658 -0.037557 4.13554 2.85566 15.84342 -0.017759 0.007476 -0.001197 3.01637 6.87834 14.72347 -0.010193 0.000658 -0.037557 1.17184 0.61778 20.57658 0.006426 0.018866 0.004581 1.31065 7.94462 21.91974 -0.007543 -0.021905 0.012176 4.77708 5.56808 20.57658 0.006426 0.018866 0.004581 4.91588 2.99432 21.91974 -0.007543 -0.021905 0.012176 1.69407 5.41593 20.77923 0.017768 -0.007943 0.013332 2.01321 2.73701 22.07246 -0.018670 0.014067 0.012335 5.29931 0.46563 20.77923 0.017768 -0.007943 0.013332 5.61844 7.68731 22.07246 -0.018670 0.014067 0.012335 3.42320 5.06114 23.14564 0.005629 0.007543 -0.001379 3.24184 3.24680 19.43103 0.019224 -0.006243 0.011362 7.02844 0.11084 23.14564 0.005629 0.007543 -0.001379 6.84707 8.19710 19.43103 0.019224 -0.006243 0.011362 0.97635 1.37573 17.11591 0.002836 0.012187 0.010129 5.71100 8.36622 13.47411 -0.004119 0.015421 0.002436 4.58159 6.32602 17.11591 0.002836 0.012187 0.010129 2.10577 3.41592 13.47411 -0.004119 0.015421 0.002436 1.93167 0.17827 16.83685 0.004760 -0.016058 0.003718 4.70955 9.57652 14.03798 0.026180 -0.020692 0.010746 5.53691 5.12856 16.83685 0.004760 -0.016058 0.003718 1.10432 4.62622 14.03798 0.026180 -0.020692 0.010746 1.35784 4.42840 16.42256 0.000182 0.017188 0.008761 5.73535 5.22503 13.82669 -0.002397 -0.002287 0.007762 4.96307 9.37870 16.42256 0.000182 0.017188 0.008761 2.13011 0.27473 13.82669 -0.002397 -0.002287 0.007762 1.61410 5.90583 16.77525 0.000850 0.005952 -0.003353 4.99065 3.95939 13.14410 -0.009626 -0.031090 -0.012858 5.21933 0.95553 16.77525 0.000850 0.005952 -0.003353 1.38542 8.90968 13.14410 -0.009626 -0.031090 -0.012858 1.47719 7.80236 15.56074 0.031818 0.005061 0.001377 6.05944 2.04099 13.84267 0.014130 -0.002729 0.028478 5.08243 2.85207 15.56074 0.031818 0.005061 0.001377 2.45421 6.99128 13.84267 0.014130 -0.002729 0.028478 0.16556 7.10524 15.18545 0.003662 -0.015308 -0.000767 0.23656 2.43671 14.56109 -0.003171 0.003427 -0.001505 3.77080 2.15495 15.18545 0.003662 -0.015308 -0.000767 3.84180 7.38700 14.56109 -0.003171 0.003427 -0.001505 0.98027 1.21087 19.77213 0.019435 0.010424 0.014435 1.21655 6.99035 21.67176 0.009241 -0.006824 0.012598 4.58550 6.16117 19.77213 0.019435 0.010424 0.014435 4.82179 2.04006 21.67176 0.009241 -0.006824 0.012598 1.98891 0.09103 20.34106 0.030360 -0.001593 -0.002666 2.11700 8.21847 21.38465 -0.009023 -0.007310 0.003197 5.59415 5.04133 20.34106 0.030360 -0.001593 -0.002666 5.72223 3.26818 21.38465 -0.009023 -0.007310 0.003197 0.89372 4.84505 20.54663 -0.000571 -0.009679 -0.014313 1.16245 3.09224 22.38077 -0.024728 -0.008883 -0.016456 4.49895 -0.10525 20.54663 -0.000571 -0.009679 -0.014313 4.76768 8.04254 22.38077 -0.024728 -0.008883 -0.016456 1.85154 6.00807 19.97104 0.011939 0.017303 0.004884 1.75609 1.92923 21.53508 -0.014450 -0.005645 -0.002875 5.45678 1.05778 19.97104 0.011939 0.017303 0.004884 5.36133 6.87953 21.53508 -0.014450 -0.005645 -0.002875 2.70468 5.53392 23.59983 -0.000586 -0.011893 -0.012070 2.43348 3.10727 18.88536 -0.029263 0.008504 -0.018122 6.30991 0.58363 23.59983 -0.000586 -0.011893 -0.012070 6.03871 8.05757 18.88536 -0.029263 0.008504 -0.018122 0.20255 -0.52082 23.77978 -0.003528 0.013961 0.010475 0.43679 7.87972 18.94126 0.003302 -0.012703 -0.011305 3.80779 4.42947 23.77978 -0.003528 0.013961 0.010475 4.04202 2.92942 18.94126 0.003302 -0.012703 -0.011305 ----------------------------------------------------------------------------------- total drift: 0.000780 -0.003877 0.000242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6011388424 eV energy without entropy= -504.5886720325 energy(sigma->0) = -504.59490544 d Force = 0.9445810E-03[ 0.693E-03, 0.120E-02] d Energy = 0.9543203E-03-0.974E-05 d Force =-0.3171854E+01[-0.317E+01,-0.318E+01] d Ewald =-0.3171855E+01 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000954 1 .order -0.000945 -0.001196 -0.000693 (g-gl).g = 0.651E-02 g.g = 0.638E-02 gl.gl = 0.412E-02 g(Force) = 0.638E-02 g(Stress)= 0.000E+00 ortho = 0.314E-04 gamma = 1.57951 trial = 0.18593 opt step = 0.44242 (harmonic = 0.44242) maximal distance =0.00500979 next E = -504.601607 (d E = -0.00142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2671949E-02 (-0.1010627E+00) number of electron 319.9999986 magnetization augmentation part 24.2927397 magnetization free energy = -0.499351732439E+03 energy without entropy= -0.499340215403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2238794E-02 (-0.2161569E-02) number of electron 319.9999986 magnetization augmentation part 24.2810671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 0.7329 free energy = -0.499353971233E+03 energy without entropy= -0.499338846512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5497791E-03 (-0.1505149E-03) number of electron 319.9999986 magnetization augmentation part 24.3036138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6664 1.0728 0.2600 free energy = -0.499354521012E+03 energy without entropy= -0.499347284467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9671219E-03 (-0.5119693E-04) number of electron 319.9999986 magnetization augmentation part 24.2908240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 1.7266 0.9795 0.2585 free energy = -0.499353553890E+03 energy without entropy= -0.499341390629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9547599E-04 (-0.1411539E-03) number of electron 319.9999986 magnetization augmentation part 24.2894572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 1.9840 0.9965 0.2832 0.2832 free energy = -0.499353649366E+03 energy without entropy= -0.499340983460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9914479E-04 (-0.9517040E-04) number of electron 319.9999986 magnetization augmentation part 24.2897571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 2.1783 0.9979 0.9979 0.2675 0.2675 free energy = -0.499353550222E+03 energy without entropy= -0.499340900077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3028326E-05 (-0.3394115E-05) number of electron 319.9999986 magnetization augmentation part 24.2897571 magnetization free energy = -0.499353547193E+03 energy without entropy= -0.499341371607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5206 2 -41.5206 3 -44.5192 4 -44.5192 5 -99.8415 6 -95.9961 7 -99.8415 8 -95.9957 9 -79.6218 10 -75.6884 11 -79.6218 12 -75.6880 13 -79.8533 14 -75.2889 15 -79.8533 16 -75.2896 17 -79.1828 18 -76.1298 19 -79.1828 20 -76.1297 21 -79.5175 22 -75.9322 23 -79.5175 24 -75.9325 25 -78.3586 26 -77.0231 27 -78.3586 28 -77.0231 29 -78.5588 30 -76.5376 31 -78.5588 32 -76.5376 33 -77.5000 34 -77.3330 35 -77.5000 36 -77.3329 37 -80.5769 38 -80.5661 39 -80.5769 40 -80.5661 41 -80.4571 42 -80.8430 43 -80.4571 44 -80.8430 45 -81.7300 46 -79.7956 47 -81.7300 48 -79.7956 49 -42.2885 50 -39.4693 51 -42.2885 52 -39.4693 53 -42.0944 54 -40.2154 55 -42.0944 56 -40.2154 57 -42.3146 58 -39.7694 59 -42.3146 60 -39.7693 61 -42.2618 62 -39.7286 63 -42.2618 64 -39.7286 65 -41.2189 66 -39.6049 67 -41.2189 68 -39.6049 69 -40.1712 70 -41.0852 71 -40.1712 72 -41.0852 73 -43.3768 74 -44.1010 75 -43.3768 76 -44.1010 77 -43.8566 78 -43.7525 79 -43.8566 80 -43.7525 81 -43.5092 82 -44.9519 83 -43.5092 84 -44.9519 85 -43.3872 86 -43.8518 87 -43.3872 88 -43.8518 89 -45.6028 90 -43.1824 91 -45.6028 92 -43.1824 93 -45.4798 94 -43.0757 95 -45.4798 96 -43.0757 E-fermi : -1.8190 XC(G=0): -4.3069 alpha+bet : -3.1374 Fermi energy: -1.8189775881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2895 2.00000 2 -28.2723 2.00000 3 -26.4064 2.00000 4 -26.3994 2.00000 5 -25.6373 2.00000 6 -25.5994 2.00000 7 -25.3588 2.00000 8 -25.3368 2.00000 9 -25.2236 2.00000 10 -25.0659 2.00000 11 -24.9150 2.00000 12 -24.9099 2.00000 13 -24.4668 2.00000 14 -24.4615 2.00000 15 -24.4084 2.00000 16 -24.3879 2.00000 17 -24.1396 2.00000 18 -24.1225 2.00000 19 -24.1069 2.00000 20 -24.0841 2.00000 21 -23.9412 2.00000 22 -23.8213 2.00000 23 -23.3164 2.00000 24 -23.3013 2.00000 25 -23.1084 2.00000 26 -23.0959 2.00000 27 -22.1729 2.00000 28 -22.1696 2.00000 29 -21.8069 2.00000 30 -21.8050 2.00000 31 -21.5534 2.00000 32 -21.4673 2.00000 33 -21.2220 2.00000 34 -21.1269 2.00000 35 -20.3314 2.00000 36 -20.2903 2.00000 37 -20.2627 2.00000 38 -20.2266 2.00000 39 -20.0810 2.00000 40 -19.9972 2.00000 41 -14.6269 2.00000 42 -14.3158 2.00000 43 -14.2994 2.00000 44 -14.1941 2.00000 45 -13.6477 2.00000 46 -13.4913 2.00000 47 -13.2975 2.00000 48 -13.2322 2.00000 49 -13.1478 2.00000 50 -12.8075 2.00000 51 -12.7783 2.00000 52 -12.6545 2.00000 53 -12.5568 2.00000 54 -12.4907 2.00000 55 -11.8663 2.00000 56 -11.6990 2.00000 57 -11.5343 2.00000 58 -11.4391 2.00000 59 -11.3848 2.00000 60 -11.3224 2.00000 61 -11.2733 2.00000 62 -11.1055 2.00000 63 -11.0241 2.00000 64 -10.9724 2.00000 65 -10.8071 2.00000 66 -10.7680 2.00000 67 -10.6060 2.00000 68 -10.5755 2.00000 69 -10.4414 2.00000 70 -10.3336 2.00000 71 -10.2026 2.00000 72 -10.0630 2.00000 73 -10.0012 2.00000 74 -9.9678 2.00000 75 -9.9313 2.00000 76 -9.9066 2.00000 77 -9.8638 2.00000 78 -9.7408 2.00000 79 -9.6444 2.00000 80 -9.5837 2.00000 81 -9.5724 2.00000 82 -9.4930 2.00000 83 -9.4334 2.00000 84 -9.3921 2.00000 85 -9.1386 2.00000 86 -8.6778 2.00000 87 -8.6540 2.00000 88 -8.5020 2.00000 89 -8.4877 2.00000 90 -8.3779 2.00000 91 -8.3091 2.00000 92 -8.2780 2.00000 93 -8.2253 2.00000 94 -8.1851 2.00000 95 -8.1284 2.00000 96 -8.1123 2.00000 97 -7.9815 2.00000 98 -7.9663 2.00000 99 -7.8827 2.00000 100 -7.8126 2.00000 101 -7.7705 2.00000 102 -7.7490 2.00000 103 -7.7168 2.00000 104 -7.7047 2.00000 105 -7.6513 2.00000 106 -7.6369 2.00000 107 -7.6240 2.00000 108 -7.5629 2.00000 109 -7.5376 2.00000 110 -7.4975 2.00000 111 -7.4897 2.00000 112 -7.4364 2.00000 113 -7.4208 2.00000 114 -7.2224 2.00000 115 -7.0894 2.00000 116 -6.9309 2.00000 117 -6.7591 2.00000 118 -6.7281 2.00000 119 -6.6969 2.00000 120 -6.6694 2.00000 121 -6.6220 2.00000 122 -6.5882 2.00000 123 -6.5045 2.00000 124 -6.4152 2.00000 125 -6.2450 2.00000 126 -6.0850 2.00000 127 -6.0027 2.00000 128 -5.9686 2.00000 129 -5.9042 2.00000 130 -5.9030 2.00000 131 -5.8524 2.00000 132 -5.7772 2.00000 133 -5.3797 2.00000 134 -5.3097 2.00000 135 -5.2386 2.00000 136 -5.1890 2.00000 137 -5.0014 2.00000 138 -4.9438 2.00000 139 -4.8499 2.00000 140 -4.7130 2.00000 141 -4.5191 2.00000 142 -4.4319 2.00000 143 -4.3841 2.00000 144 -4.2779 2.00000 145 -4.2105 2.00000 146 -4.1423 2.00000 147 -3.9134 2.00000 148 -3.8848 2.00000 149 -3.7621 2.00000 150 -3.7614 2.00000 151 -3.6640 2.00000 152 -3.6525 2.00000 153 -3.4606 2.00000 154 -3.3831 2.00000 155 -2.4575 2.00000 156 -2.3828 2.00000 157 -2.1986 2.00000 158 -2.1061 2.00000 159 -1.9022 1.98143 160 -1.8695 1.84712 161 -1.8008 0.60676 162 -0.5842 0.00000 163 -0.0647 0.00000 164 -0.0377 0.00000 165 0.6328 0.00000 166 1.0223 0.00000 167 1.4569 0.00000 168 1.5653 0.00000 169 1.7548 0.00000 170 1.8597 0.00000 171 2.0520 0.00000 172 2.1837 0.00000 173 2.4419 0.00000 174 2.4824 0.00000 175 2.6722 0.00000 176 2.6992 0.00000 177 2.8187 0.00000 178 2.9146 0.00000 179 2.9779 0.00000 180 3.0866 0.00000 181 3.0954 0.00000 182 3.1996 0.00000 183 3.2042 0.00000 184 3.3273 0.00000 185 3.3777 0.00000 186 3.5056 0.00000 187 3.5365 0.00000 188 3.6422 0.00000 189 3.6515 0.00000 190 3.8090 0.00000 191 3.8188 0.00000 192 4.0210 0.00000 193 4.0512 0.00000 194 4.1624 0.00000 195 4.2024 0.00000 196 4.2474 0.00000 197 4.3280 0.00000 198 4.3814 0.00000 199 4.5293 0.00000 200 4.5880 0.00000 201 4.6141 0.00000 202 4.7335 0.00000 203 4.9247 0.00000 204 4.9406 0.00000 205 5.0008 0.00000 206 5.0895 0.00000 207 5.1296 0.00000 208 5.2420 0.00000 209 5.3457 0.00000 210 5.3464 0.00000 211 5.4157 0.00000 212 5.4271 0.00000 213 5.4768 0.00000 214 5.6220 0.00000 215 5.6339 0.00000 216 5.6726 0.00000 217 5.7278 0.00000 218 5.7318 0.00000 219 5.7894 0.00000 220 5.8802 0.00000 221 5.8939 0.00000 222 5.9511 0.00000 223 5.9810 0.00000 224 6.0517 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2830 2.00000 2 -28.2743 2.00000 3 -26.4045 2.00000 4 -26.4010 2.00000 5 -25.6280 2.00000 6 -25.6090 2.00000 7 -25.3557 2.00000 8 -25.3451 2.00000 9 -25.1855 2.00000 10 -25.1024 2.00000 11 -24.9283 2.00000 12 -24.9273 2.00000 13 -24.5149 2.00000 14 -24.5075 2.00000 15 -24.4025 2.00000 16 -24.3923 2.00000 17 -24.1844 2.00000 18 -24.1777 2.00000 19 -24.0083 2.00000 20 -23.9813 2.00000 21 -23.8956 2.00000 22 -23.8205 2.00000 23 -23.3163 2.00000 24 -23.3086 2.00000 25 -23.1035 2.00000 26 -23.0970 2.00000 27 -22.1696 2.00000 28 -22.1678 2.00000 29 -21.8315 2.00000 30 -21.8307 2.00000 31 -21.5118 2.00000 32 -21.4673 2.00000 33 -21.1931 2.00000 34 -21.1488 2.00000 35 -20.3134 2.00000 36 -20.2898 2.00000 37 -20.2708 2.00000 38 -20.2557 2.00000 39 -20.0528 2.00000 40 -20.0112 2.00000 41 -14.6047 2.00000 42 -14.4205 2.00000 43 -14.3098 2.00000 44 -14.3030 2.00000 45 -13.6412 2.00000 46 -13.5492 2.00000 47 -13.2993 2.00000 48 -13.2501 2.00000 49 -12.9745 2.00000 50 -12.9661 2.00000 51 -12.8796 2.00000 52 -12.7632 2.00000 53 -12.4957 2.00000 54 -12.3399 2.00000 55 -11.8185 2.00000 56 -11.7745 2.00000 57 -11.4725 2.00000 58 -11.4391 2.00000 59 -11.2372 2.00000 60 -11.2031 2.00000 61 -11.1467 2.00000 62 -11.0795 2.00000 63 -10.9825 2.00000 64 -10.9286 2.00000 65 -10.8018 2.00000 66 -10.7085 2.00000 67 -10.6649 2.00000 68 -10.5901 2.00000 69 -10.4756 2.00000 70 -10.4066 2.00000 71 -10.1406 2.00000 72 -10.0329 2.00000 73 -9.9946 2.00000 74 -9.9491 2.00000 75 -9.9255 2.00000 76 -9.8946 2.00000 77 -9.7967 2.00000 78 -9.7747 2.00000 79 -9.7066 2.00000 80 -9.6634 2.00000 81 -9.5363 2.00000 82 -9.4526 2.00000 83 -9.4443 2.00000 84 -9.3545 2.00000 85 -9.1029 2.00000 86 -8.8169 2.00000 87 -8.6406 2.00000 88 -8.5244 2.00000 89 -8.4829 2.00000 90 -8.3996 2.00000 91 -8.3332 2.00000 92 -8.3097 2.00000 93 -8.1844 2.00000 94 -8.1681 2.00000 95 -8.0817 2.00000 96 -8.0644 2.00000 97 -7.9565 2.00000 98 -7.9420 2.00000 99 -7.9390 2.00000 100 -7.9061 2.00000 101 -7.8421 2.00000 102 -7.8131 2.00000 103 -7.7577 2.00000 104 -7.7247 2.00000 105 -7.6923 2.00000 106 -7.6014 2.00000 107 -7.5995 2.00000 108 -7.5459 2.00000 109 -7.5308 2.00000 110 -7.5136 2.00000 111 -7.4570 2.00000 112 -7.4517 2.00000 113 -7.3810 2.00000 114 -7.3319 2.00000 115 -7.0025 2.00000 116 -6.9701 2.00000 117 -6.7616 2.00000 118 -6.7409 2.00000 119 -6.6745 2.00000 120 -6.6398 2.00000 121 -6.6393 2.00000 122 -6.6084 2.00000 123 -6.3786 2.00000 124 -6.3702 2.00000 125 -6.2151 2.00000 126 -6.1244 2.00000 127 -6.0939 2.00000 128 -6.0569 2.00000 129 -5.9036 2.00000 130 -5.8974 2.00000 131 -5.8810 2.00000 132 -5.8753 2.00000 133 -5.4135 2.00000 134 -5.3624 2.00000 135 -5.2181 2.00000 136 -5.1780 2.00000 137 -4.9835 2.00000 138 -4.9594 2.00000 139 -4.8380 2.00000 140 -4.7730 2.00000 141 -4.4911 2.00000 142 -4.4588 2.00000 143 -4.3254 2.00000 144 -4.2788 2.00000 145 -4.2190 2.00000 146 -4.2030 2.00000 147 -3.9074 2.00000 148 -3.9071 2.00000 149 -3.7517 2.00000 150 -3.7391 2.00000 151 -3.6721 2.00000 152 -3.6717 2.00000 153 -3.4313 2.00000 154 -3.3914 2.00000 155 -2.4295 2.00000 156 -2.3932 2.00000 157 -2.1717 2.00000 158 -2.1264 2.00000 159 -1.9005 1.97891 160 -1.8844 1.93559 161 -1.4598 0.00000 162 -0.7113 0.00000 163 -0.0213 0.00000 164 0.2321 0.00000 165 0.4294 0.00000 166 0.9184 0.00000 167 1.1316 0.00000 168 1.5200 0.00000 169 1.6026 0.00000 170 1.8362 0.00000 171 2.1529 0.00000 172 2.3370 0.00000 173 2.4225 0.00000 174 2.5345 0.00000 175 2.6673 0.00000 176 2.7379 0.00000 177 2.8283 0.00000 178 2.9112 0.00000 179 3.1163 0.00000 180 3.1788 0.00000 181 3.2522 0.00000 182 3.3175 0.00000 183 3.3416 0.00000 184 3.3595 0.00000 185 3.3933 0.00000 186 3.4200 0.00000 187 3.5497 0.00000 188 3.6693 0.00000 189 3.8047 0.00000 190 3.8525 0.00000 191 3.8589 0.00000 192 3.9463 0.00000 193 4.0625 0.00000 194 4.1211 0.00000 195 4.1536 0.00000 196 4.3740 0.00000 197 4.4840 0.00000 198 4.4987 0.00000 199 4.5598 0.00000 200 4.6132 0.00000 201 4.6902 0.00000 202 4.7616 0.00000 203 4.8119 0.00000 204 4.8419 0.00000 205 4.8918 0.00000 206 5.0349 0.00000 207 5.0568 0.00000 208 5.1743 0.00000 209 5.1943 0.00000 210 5.3027 0.00000 211 5.4078 0.00000 212 5.4244 0.00000 213 5.4835 0.00000 214 5.5051 0.00000 215 5.5892 0.00000 216 5.6183 0.00000 217 5.6906 0.00000 218 5.8108 0.00000 219 5.8216 0.00000 220 5.8494 0.00000 221 5.9208 0.00000 222 5.9376 0.00000 223 6.0121 0.00000 224 6.1112 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2809 2.00000 2 -28.2809 2.00000 3 -26.4029 2.00000 4 -26.4029 2.00000 5 -25.6158 2.00000 6 -25.6158 2.00000 7 -25.3758 2.00000 8 -25.3758 2.00000 9 -25.0979 2.00000 10 -25.0979 2.00000 11 -24.9369 2.00000 12 -24.9369 2.00000 13 -24.4646 2.00000 14 -24.4646 2.00000 15 -24.3982 2.00000 16 -24.3982 2.00000 17 -24.1358 2.00000 18 -24.1358 2.00000 19 -24.0944 2.00000 20 -24.0944 2.00000 21 -23.8735 2.00000 22 -23.8735 2.00000 23 -23.3090 2.00000 24 -23.3090 2.00000 25 -23.1028 2.00000 26 -23.1028 2.00000 27 -22.1714 2.00000 28 -22.1714 2.00000 29 -21.8067 2.00000 30 -21.8067 2.00000 31 -21.5088 2.00000 32 -21.5088 2.00000 33 -21.1784 2.00000 34 -21.1784 2.00000 35 -20.3070 2.00000 36 -20.3067 2.00000 37 -20.2447 2.00000 38 -20.2446 2.00000 39 -20.0397 2.00000 40 -20.0396 2.00000 41 -14.4679 2.00000 42 -14.4679 2.00000 43 -14.3070 2.00000 44 -14.3070 2.00000 45 -13.3904 2.00000 46 -13.3904 2.00000 47 -13.3371 2.00000 48 -13.3371 2.00000 49 -13.0296 2.00000 50 -13.0296 2.00000 51 -12.7171 2.00000 52 -12.7171 2.00000 53 -12.5854 2.00000 54 -12.5854 2.00000 55 -11.6748 2.00000 56 -11.6748 2.00000 57 -11.5123 2.00000 58 -11.5123 2.00000 59 -11.3255 2.00000 60 -11.3255 2.00000 61 -11.2129 2.00000 62 -11.2129 2.00000 63 -10.9882 2.00000 64 -10.9882 2.00000 65 -10.7566 2.00000 66 -10.7565 2.00000 67 -10.6182 2.00000 68 -10.6182 2.00000 69 -10.5378 2.00000 70 -10.5378 2.00000 71 -10.0891 2.00000 72 -10.0891 2.00000 73 -9.9778 2.00000 74 -9.9778 2.00000 75 -9.8836 2.00000 76 -9.8836 2.00000 77 -9.6736 2.00000 78 -9.6736 2.00000 79 -9.6315 2.00000 80 -9.6315 2.00000 81 -9.5763 2.00000 82 -9.5763 2.00000 83 -9.4658 2.00000 84 -9.4658 2.00000 85 -8.9542 2.00000 86 -8.9541 2.00000 87 -8.5354 2.00000 88 -8.5354 2.00000 89 -8.4146 2.00000 90 -8.4146 2.00000 91 -8.2915 2.00000 92 -8.2915 2.00000 93 -8.2474 2.00000 94 -8.2474 2.00000 95 -8.0788 2.00000 96 -8.0788 2.00000 97 -7.9598 2.00000 98 -7.9598 2.00000 99 -7.8468 2.00000 100 -7.8468 2.00000 101 -7.8023 2.00000 102 -7.8023 2.00000 103 -7.6486 2.00000 104 -7.6486 2.00000 105 -7.6189 2.00000 106 -7.6189 2.00000 107 -7.5453 2.00000 108 -7.5453 2.00000 109 -7.5393 2.00000 110 -7.5393 2.00000 111 -7.5162 2.00000 112 -7.5162 2.00000 113 -7.3379 2.00000 114 -7.3379 2.00000 115 -7.0619 2.00000 116 -7.0619 2.00000 117 -6.8147 2.00000 118 -6.8146 2.00000 119 -6.6406 2.00000 120 -6.6406 2.00000 121 -6.6068 2.00000 122 -6.6067 2.00000 123 -6.4184 2.00000 124 -6.4184 2.00000 125 -6.1059 2.00000 126 -6.1059 2.00000 127 -6.0271 2.00000 128 -6.0271 2.00000 129 -5.9118 2.00000 130 -5.9118 2.00000 131 -5.8156 2.00000 132 -5.8156 2.00000 133 -5.3258 2.00000 134 -5.3258 2.00000 135 -5.2214 2.00000 136 -5.2214 2.00000 137 -4.9725 2.00000 138 -4.9725 2.00000 139 -4.7688 2.00000 140 -4.7688 2.00000 141 -4.4658 2.00000 142 -4.4657 2.00000 143 -4.3259 2.00000 144 -4.3259 2.00000 145 -4.2135 2.00000 146 -4.2135 2.00000 147 -3.9019 2.00000 148 -3.9018 2.00000 149 -3.7353 2.00000 150 -3.7351 2.00000 151 -3.6889 2.00000 152 -3.6888 2.00000 153 -3.4161 2.00000 154 -3.4160 2.00000 155 -2.4139 2.00000 156 -2.4138 2.00000 157 -2.1525 2.00000 158 -2.1523 2.00000 159 -1.8896 1.95416 160 -1.8893 1.95337 161 -1.4014 0.00000 162 -1.4014 0.00000 163 0.3032 0.00000 164 0.3032 0.00000 165 1.0868 0.00000 166 1.0868 0.00000 167 1.1400 0.00000 168 1.1400 0.00000 169 1.6614 0.00000 170 1.6614 0.00000 171 1.9790 0.00000 172 1.9790 0.00000 173 2.4522 0.00000 174 2.4522 0.00000 175 2.7664 0.00000 176 2.7664 0.00000 177 2.9464 0.00000 178 2.9464 0.00000 179 3.1363 0.00000 180 3.1363 0.00000 181 3.2041 0.00000 182 3.2041 0.00000 183 3.2993 0.00000 184 3.2993 0.00000 185 3.4056 0.00000 186 3.4057 0.00000 187 3.6356 0.00000 188 3.6356 0.00000 189 3.7371 0.00000 190 3.7372 0.00000 191 3.9761 0.00000 192 3.9761 0.00000 193 4.2402 0.00000 194 4.2402 0.00000 195 4.3026 0.00000 196 4.3026 0.00000 197 4.4162 0.00000 198 4.4162 0.00000 199 4.4719 0.00000 200 4.4719 0.00000 201 4.7159 0.00000 202 4.7159 0.00000 203 4.8001 0.00000 204 4.8001 0.00000 205 4.9511 0.00000 206 4.9511 0.00000 207 5.0407 0.00000 208 5.0407 0.00000 209 5.1102 0.00000 210 5.1102 0.00000 211 5.3182 0.00000 212 5.3183 0.00000 213 5.4496 0.00000 214 5.4496 0.00000 215 5.6476 0.00000 216 5.6476 0.00000 217 5.7000 0.00000 218 5.7000 0.00000 219 5.7480 0.00000 220 5.7480 0.00000 221 5.8949 0.00000 222 5.8949 0.00000 223 5.9345 0.00000 224 5.9345 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2796 2.00000 2 -28.2777 2.00000 3 -26.4032 2.00000 4 -26.4022 2.00000 5 -25.6246 2.00000 6 -25.6034 2.00000 7 -25.3842 2.00000 8 -25.3750 2.00000 9 -25.1040 2.00000 10 -25.0821 2.00000 11 -24.9870 2.00000 12 -24.9138 2.00000 13 -24.5214 2.00000 14 -24.5148 2.00000 15 -24.3978 2.00000 16 -24.3971 2.00000 17 -24.1850 2.00000 18 -24.1777 2.00000 19 -24.0111 2.00000 20 -23.9719 2.00000 21 -23.8875 2.00000 22 -23.8283 2.00000 23 -23.3131 2.00000 24 -23.3115 2.00000 25 -23.1067 2.00000 26 -23.0943 2.00000 27 -22.1688 2.00000 28 -22.1687 2.00000 29 -21.8379 2.00000 30 -21.8282 2.00000 31 -21.5034 2.00000 32 -21.4642 2.00000 33 -21.2037 2.00000 34 -21.1456 2.00000 35 -20.3135 2.00000 36 -20.2945 2.00000 37 -20.2649 2.00000 38 -20.2581 2.00000 39 -20.0519 2.00000 40 -20.0108 2.00000 41 -14.5577 2.00000 42 -14.5040 2.00000 43 -14.3117 2.00000 44 -14.3020 2.00000 45 -13.5554 2.00000 46 -13.4246 2.00000 47 -13.3282 2.00000 48 -13.2800 2.00000 49 -13.0697 2.00000 50 -13.0336 2.00000 51 -12.8558 2.00000 52 -12.7859 2.00000 53 -12.5331 2.00000 54 -12.3575 2.00000 55 -11.6936 2.00000 56 -11.6145 2.00000 57 -11.5153 2.00000 58 -11.5107 2.00000 59 -11.3064 2.00000 60 -11.2038 2.00000 61 -11.1417 2.00000 62 -11.0721 2.00000 63 -10.9675 2.00000 64 -10.9269 2.00000 65 -10.7924 2.00000 66 -10.7307 2.00000 67 -10.6996 2.00000 68 -10.6032 2.00000 69 -10.4880 2.00000 70 -10.4407 2.00000 71 -10.0642 2.00000 72 -10.0292 2.00000 73 -9.9651 2.00000 74 -9.9384 2.00000 75 -9.9161 2.00000 76 -9.9129 2.00000 77 -9.8046 2.00000 78 -9.7259 2.00000 79 -9.6924 2.00000 80 -9.5924 2.00000 81 -9.5915 2.00000 82 -9.4997 2.00000 83 -9.4392 2.00000 84 -9.3869 2.00000 85 -9.0272 2.00000 86 -9.0154 2.00000 87 -8.6326 2.00000 88 -8.5081 2.00000 89 -8.4446 2.00000 90 -8.4288 2.00000 91 -8.3917 2.00000 92 -8.2950 2.00000 93 -8.1748 2.00000 94 -8.1356 2.00000 95 -8.1180 2.00000 96 -8.0264 2.00000 97 -7.9752 2.00000 98 -7.9454 2.00000 99 -7.9236 2.00000 100 -7.9161 2.00000 101 -7.8116 2.00000 102 -7.7754 2.00000 103 -7.7113 2.00000 104 -7.6865 2.00000 105 -7.6482 2.00000 106 -7.6204 2.00000 107 -7.5684 2.00000 108 -7.5397 2.00000 109 -7.5208 2.00000 110 -7.5006 2.00000 111 -7.4674 2.00000 112 -7.4448 2.00000 113 -7.3931 2.00000 114 -7.3232 2.00000 115 -7.1141 2.00000 116 -7.0368 2.00000 117 -6.8605 2.00000 118 -6.7503 2.00000 119 -6.6478 2.00000 120 -6.6369 2.00000 121 -6.6160 2.00000 122 -6.5474 2.00000 123 -6.4395 2.00000 124 -6.2592 2.00000 125 -6.1919 2.00000 126 -6.1440 2.00000 127 -6.1231 2.00000 128 -6.0859 2.00000 129 -5.9156 2.00000 130 -5.9067 2.00000 131 -5.8778 2.00000 132 -5.8584 2.00000 133 -5.4425 2.00000 134 -5.3257 2.00000 135 -5.1997 2.00000 136 -5.1640 2.00000 137 -4.9680 2.00000 138 -4.9553 2.00000 139 -4.8412 2.00000 140 -4.8010 2.00000 141 -4.5063 2.00000 142 -4.4315 2.00000 143 -4.3458 2.00000 144 -4.2881 2.00000 145 -4.2121 2.00000 146 -4.1907 2.00000 147 -3.9147 2.00000 148 -3.8960 2.00000 149 -3.7756 2.00000 150 -3.7203 2.00000 151 -3.6970 2.00000 152 -3.6688 2.00000 153 -3.4161 2.00000 154 -3.3930 2.00000 155 -2.4485 2.00000 156 -2.3849 2.00000 157 -2.1732 2.00000 158 -2.1175 2.00000 159 -1.8923 1.96196 160 -1.8889 1.95212 161 -1.1573 0.00000 162 -1.0931 0.00000 163 -0.1402 0.00000 164 0.0372 0.00000 165 0.7702 0.00000 166 0.9945 0.00000 167 1.3367 0.00000 168 1.5836 0.00000 169 1.7889 0.00000 170 1.8946 0.00000 171 2.0204 0.00000 172 2.0742 0.00000 173 2.5196 0.00000 174 2.5338 0.00000 175 2.6085 0.00000 176 2.7554 0.00000 177 2.8164 0.00000 178 2.8700 0.00000 179 3.0322 0.00000 180 3.0669 0.00000 181 3.2232 0.00000 182 3.2660 0.00000 183 3.3105 0.00000 184 3.3672 0.00000 185 3.4235 0.00000 186 3.4285 0.00000 187 3.5951 0.00000 188 3.6223 0.00000 189 3.7045 0.00000 190 3.7562 0.00000 191 3.8667 0.00000 192 3.8774 0.00000 193 4.0925 0.00000 194 4.2106 0.00000 195 4.3074 0.00000 196 4.3269 0.00000 197 4.4404 0.00000 198 4.4984 0.00000 199 4.5717 0.00000 200 4.5903 0.00000 201 4.7251 0.00000 202 4.8144 0.00000 203 4.8405 0.00000 204 4.9435 0.00000 205 4.9860 0.00000 206 5.0066 0.00000 207 5.0476 0.00000 208 5.1465 0.00000 209 5.2624 0.00000 210 5.2959 0.00000 211 5.3716 0.00000 212 5.3892 0.00000 213 5.5131 0.00000 214 5.5149 0.00000 215 5.5703 0.00000 216 5.6205 0.00000 217 5.6574 0.00000 218 5.6928 0.00000 219 5.7688 0.00000 220 5.8329 0.00000 221 5.8406 0.00000 222 5.9075 0.00000 223 5.9719 0.00000 224 5.9826 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.956 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.001 -0.007 -0.000 0.001 6.918 -0.001 0.002 10.350 -0.001 -0.004 10.352 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.353 0.002 -0.000 14.572 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.903 -0.042 0.005 -0.041 0.024 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.041 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.24807 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78929.38778 79129.59520-85652.55162 -310.74809 546.46092 115.06038 Hartree 83739.44373 83997.07046-78045.17443 -123.41275 256.24053 91.41966 E(xc) -1470.22128 -1470.40920 -1473.09620 -0.99427 1.56155 0.19726 Local ************************159353.02474 386.31186 -731.41062 -208.32801 n-local -844.02253 -837.57650 -853.19442 -2.11142 1.83810 0.66965 augment 206.64486 210.63465 218.76204 3.08352 -4.70850 0.23524 Kinetic 6061.79712 6105.17117 6243.06986 48.19340 -69.53974 0.83609 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69596 -6.71279 -5.85830 0.02906 0.13511 -0.07638 ------------------------------------------------------------------------------------- Total 3.07610 -2.19861 -2.27967 0.35132 0.57735 0.01389 in kB 2.65530 -1.89785 -1.96782 0.30326 0.49837 0.01199 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E+01 -.674E+00 0.148E+03 -.286E+01 0.888E+00 -.149E+03 -.877E+00 -.211E+00 0.138E+01 0.931E-04 0.495E-03 0.476E-02 0.367E+01 -.674E+00 0.148E+03 -.286E+01 0.888E+00 -.149E+03 -.877E+00 -.211E+00 0.138E+01 0.209E-03 -.123E-03 0.472E-02 0.331E+01 -.266E+01 -.279E+03 -.351E+01 0.208E+01 0.278E+03 0.193E+00 0.605E+00 0.125E+01 0.149E-04 0.782E-04 0.408E-02 0.331E+01 -.266E+01 -.279E+03 -.351E+01 0.208E+01 0.278E+03 0.193E+00 0.605E+00 0.125E+01 0.156E-04 0.649E-04 0.407E-02 -.637E+01 -.116E+02 -.290E+03 0.509E+01 0.131E+02 0.284E+03 0.130E+01 -.160E+01 0.553E+01 -.306E-03 0.134E-02 0.156E-01 0.412E+01 0.505E+01 0.994E+03 -.559E+01 -.764E+01 -.100E+04 0.145E+01 0.259E+01 0.629E+01 -.810E-03 -.146E-02 0.728E-02 -.637E+01 -.116E+02 -.290E+03 0.509E+01 0.131E+02 0.284E+03 0.130E+01 -.160E+01 0.553E+01 -.320E-03 0.124E-02 0.155E-01 0.412E+01 0.505E+01 0.994E+03 -.559E+01 -.764E+01 -.100E+04 0.145E+01 0.259E+01 0.629E+01 -.962E-03 -.690E-03 0.119E-01 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.193E+03 -.353E+02 0.208E+02 0.859E+01 0.178E-02 -.475E-04 0.178E-01 0.209E+03 -.159E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.321E+02 -.284E+02 0.155E+02 -.329E-02 -.206E-02 0.150E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.193E+03 -.353E+02 0.208E+02 0.859E+01 0.177E-02 -.251E-04 0.179E-01 0.209E+03 -.159E+03 0.111E+04 -.241E+03 0.188E+03 -.112E+04 0.321E+02 -.284E+02 0.155E+02 -.378E-02 -.442E-02 0.126E-02 -.334E+02 -.100E+03 -.831E+03 0.370E+02 0.113E+03 0.862E+03 -.363E+01 -.128E+02 -.315E+02 0.118E-02 0.507E-04 0.177E-01 -.447E+01 0.224E+03 0.127E+04 0.517E+01 -.264E+03 -.131E+04 -.686E+00 0.399E+02 0.361E+02 -.562E-03 -.426E-02 0.126E-02 -.334E+02 -.100E+03 -.831E+03 0.370E+02 0.113E+03 0.862E+03 -.363E+01 -.128E+02 -.315E+02 0.117E-02 -.102E-04 0.177E-01 -.447E+01 0.224E+03 0.127E+04 0.517E+01 -.264E+03 -.131E+04 -.686E+00 0.399E+02 0.361E+02 -.444E-03 -.472E-02 0.280E-03 0.725E+01 -.187E+03 0.781E+02 -.904E+01 0.224E+03 -.113E+03 0.178E+01 -.368E+02 0.347E+02 -.296E-03 0.184E-02 0.202E-01 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.466E+03 0.521E+01 0.138E+02 -.297E+02 -.326E-02 -.863E-03 0.130E-01 0.725E+01 -.187E+03 0.781E+02 -.904E+01 0.224E+03 -.113E+03 0.178E+01 -.368E+02 0.347E+02 -.326E-03 0.152E-02 0.201E-01 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.466E+03 0.521E+01 0.138E+02 -.297E+02 -.361E-02 -.276E-02 0.163E-01 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.514E+01 0.108E-02 -.524E-03 0.178E-01 -.242E+03 -.961E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 0.313E-03 -.170E-02 0.578E-02 0.175E+03 0.147E+03 -.260E+03 -.208E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.514E+01 0.105E-02 -.523E-03 0.177E-01 -.242E+03 -.961E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 0.644E-03 -.154E-04 0.564E-02 -.189E+02 -.225E+02 0.224E+03 0.102E+02 0.238E+02 -.263E+03 0.878E+01 -.130E+01 0.386E+02 -.213E-02 -.121E-03 0.179E-01 0.233E+02 0.359E+02 0.585E+03 -.159E+02 -.466E+02 -.559E+03 -.747E+01 0.107E+02 -.264E+02 -.260E-02 -.176E-03 0.116E-01 -.189E+02 -.225E+02 0.224E+03 0.102E+02 0.238E+02 -.263E+03 0.878E+01 -.130E+01 0.386E+02 -.231E-02 -.782E-03 0.182E-01 0.233E+02 0.359E+02 0.585E+03 -.159E+02 -.466E+02 -.559E+03 -.747E+01 0.107E+02 -.264E+02 -.110E-02 -.342E-02 0.109E-01 -.337E+02 0.291E+02 0.654E+02 0.711E+02 -.395E+02 -.464E+02 -.374E+02 0.104E+02 -.190E+02 -.397E-02 0.625E-02 0.142E-01 0.519E+02 -.561E+02 0.775E+03 -.772E+02 0.667E+02 -.767E+03 0.253E+02 -.105E+02 -.808E+01 0.159E-03 -.158E-02 0.139E-01 -.337E+02 0.291E+02 0.654E+02 0.711E+02 -.395E+02 -.464E+02 -.374E+02 0.104E+02 -.190E+02 -.400E-02 0.677E-02 0.140E-01 0.519E+02 -.562E+02 0.775E+03 -.772E+02 0.667E+02 -.767E+03 0.253E+02 -.105E+02 -.808E+01 0.144E-02 0.289E-02 0.136E-01 0.485E+02 -.249E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.301E-02 -.119E-02 0.176E-01 -.531E+02 -.822E+01 0.507E+03 0.380E+02 -.675E+01 -.482E+03 0.151E+02 0.150E+02 -.249E+02 0.101E-02 0.442E-03 0.108E-01 0.485E+02 -.249E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.303E-02 -.182E-02 0.159E-01 -.531E+02 -.822E+01 0.507E+03 0.380E+02 -.675E+01 -.482E+03 0.151E+02 0.150E+02 -.249E+02 0.198E-02 0.232E-04 0.130E-01 0.686E+01 -.328E+01 -.749E+03 -.236E+02 0.502E+01 0.777E+03 0.168E+02 -.172E+01 -.272E+02 0.394E-04 0.289E-02 0.140E-01 0.955E+01 0.541E+01 -.108E+04 -.260E+02 0.143E+02 0.111E+04 0.165E+02 -.197E+02 -.273E+02 -.349E-03 -.157E-03 0.908E-02 0.686E+01 -.328E+01 -.749E+03 -.236E+02 0.502E+01 0.777E+03 0.168E+02 -.172E+01 -.272E+02 0.375E-04 0.284E-02 0.140E-01 0.955E+01 0.541E+01 -.108E+04 -.260E+02 0.143E+02 0.111E+04 0.165E+02 -.197E+02 -.273E+02 -.352E-03 -.169E-03 0.906E-02 0.633E+01 0.161E+01 -.810E+03 0.791E+01 0.873E+00 0.838E+03 -.142E+02 -.248E+01 -.279E+02 0.145E-02 0.840E-03 0.137E-01 -.289E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.106E+04 -.368E+02 -.702E+01 -.901E+01 -.217E-02 0.412E-02 0.101E-01 0.633E+01 0.161E+01 -.810E+03 0.791E+01 0.873E+00 0.838E+03 -.142E+02 -.248E+01 -.279E+02 0.145E-02 0.888E-03 0.136E-01 -.289E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.106E+04 -.368E+02 -.702E+01 -.901E+01 -.217E-02 0.412E-02 0.102E-01 -.146E+02 -.435E+02 -.109E+04 0.299E+02 0.526E+02 0.105E+04 -.153E+02 -.911E+01 0.374E+02 -.501E-04 0.411E-03 0.644E-02 0.778E+01 -.532E+01 -.426E+03 -.703E+01 0.166E+02 0.452E+03 -.755E+00 -.113E+02 -.262E+02 0.378E-02 0.769E-03 0.143E-01 -.146E+02 -.435E+02 -.109E+04 0.299E+02 0.526E+02 0.105E+04 -.153E+02 -.911E+01 0.374E+02 -.539E-04 0.423E-03 0.644E-02 0.778E+01 -.532E+01 -.426E+03 -.703E+01 0.166E+02 0.452E+03 -.755E+00 -.113E+02 -.262E+02 0.378E-02 0.871E-03 0.144E-01 0.145E+02 -.431E+02 -.304E+02 -.170E+02 0.485E+02 0.362E+02 0.246E+01 -.540E+01 -.577E+01 0.115E-03 -.105E-03 0.247E-02 0.314E+01 0.160E+02 0.172E+03 -.136E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.476E+01 -.100E-02 0.822E-03 0.252E-02 0.145E+02 -.431E+02 -.304E+02 -.170E+02 0.485E+02 0.362E+02 0.246E+01 -.540E+01 -.577E+01 0.100E-03 -.147E-03 0.253E-02 0.314E+01 0.160E+02 0.172E+03 -.136E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.476E+01 -.384E-03 -.537E-04 0.195E-02 -.465E+02 0.329E+02 -.215E+01 0.522E+02 -.378E+02 0.545E+01 -.570E+01 0.489E+01 -.329E+01 0.391E-04 0.471E-04 0.275E-02 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.497E+01 -.495E+01 0.189E+01 -.257E-03 0.192E-03 0.193E-02 -.465E+02 0.329E+02 -.215E+01 0.522E+02 -.378E+02 0.545E+01 -.570E+01 0.489E+01 -.329E+01 0.165E-04 -.585E-04 0.278E-02 0.382E+02 -.220E+02 0.129E+03 -.432E+02 0.270E+02 -.131E+03 0.497E+01 -.495E+01 0.189E+01 -.111E-03 -.385E-03 0.223E-02 0.519E+02 0.492E+02 0.561E+02 -.575E+02 -.544E+02 -.593E+02 0.561E+01 0.520E+01 0.322E+01 -.371E-03 0.965E-04 0.250E-02 -.367E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.115E+03 -.631E+01 -.357E+01 -.645E+00 -.103E-03 -.241E-03 0.223E-02 0.519E+02 0.492E+02 0.561E+02 -.575E+02 -.544E+02 -.593E+02 0.561E+01 0.520E+01 0.322E+01 -.382E-03 0.233E-03 0.249E-02 -.367E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.115E+03 -.631E+01 -.357E+01 -.645E+00 0.239E-03 0.353E-03 0.191E-02 0.342E+02 -.620E+02 0.167E+02 -.377E+02 0.695E+02 -.169E+02 0.339E+01 -.747E+01 0.187E+00 -.506E-04 -.701E-04 0.261E-02 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.861E+00 0.585E+01 0.457E+01 0.738E-05 0.229E-03 0.132E-02 0.342E+02 -.620E+02 0.167E+02 -.377E+02 0.695E+02 -.169E+02 0.339E+01 -.747E+01 0.187E+00 -.698E-04 -.285E-06 0.252E-02 -.116E+02 0.265E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.861E+00 0.585E+01 0.457E+01 0.299E-03 0.137E-02 0.133E-02 -.676E+02 -.841E+01 0.652E+02 0.752E+02 0.840E+01 -.674E+02 -.758E+01 -.736E-02 0.222E+01 0.109E-03 -.301E-04 0.290E-02 -.233E+01 -.276E+01 0.159E+03 -.574E+00 0.328E+01 -.163E+03 0.292E+01 -.507E+00 0.458E+01 0.489E-03 -.131E-03 0.200E-02 -.676E+02 -.841E+01 0.652E+02 0.752E+02 0.840E+01 -.674E+02 -.758E+01 -.736E-02 0.222E+01 0.389E-04 -.139E-03 0.259E-02 -.233E+01 -.276E+01 0.159E+03 -.574E+00 0.328E+01 -.163E+03 0.292E+01 -.507E+00 0.458E+01 0.108E-02 -.231E-03 0.280E-02 0.307E+02 0.330E+02 0.830E+02 -.331E+02 -.374E+02 -.870E+02 0.243E+01 0.439E+01 0.402E+01 -.121E-03 -.999E-04 0.305E-02 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.680E+01 -.417E+01 0.126E+01 0.619E-04 -.345E-04 0.201E-02 0.307E+02 0.330E+02 0.830E+02 -.331E+02 -.374E+02 -.870E+02 0.243E+01 0.439E+01 0.402E+01 -.765E-04 -.648E-04 0.266E-02 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.680E+01 -.417E+01 0.126E+01 0.847E-04 0.502E-04 0.226E-02 0.521E+01 -.164E+02 -.449E+02 -.652E+01 0.204E+02 0.395E+02 0.133E+01 -.392E+01 0.531E+01 0.658E-04 0.224E-04 0.251E-02 0.156E+02 0.674E+02 -.155E+03 -.164E+02 -.750E+02 0.153E+03 0.789E+00 0.754E+01 0.186E+01 0.791E-04 0.123E-03 0.187E-02 0.521E+01 -.164E+02 -.449E+02 -.652E+01 0.204E+02 0.395E+02 0.133E+01 -.392E+01 0.531E+01 0.647E-04 0.128E-04 0.252E-02 0.156E+02 0.674E+02 -.155E+03 -.164E+02 -.750E+02 0.153E+03 0.789E+00 0.754E+01 0.186E+01 0.786E-04 0.124E-03 0.187E-02 -.490E+02 0.147E+02 -.974E+02 0.551E+02 -.186E+02 0.958E+02 -.605E+01 0.388E+01 0.165E+01 0.958E-04 0.187E-04 0.224E-02 -.486E+02 -.147E+02 -.140E+03 0.544E+02 0.167E+02 0.136E+03 -.577E+01 -.204E+01 0.370E+01 -.129E-04 -.803E-04 0.197E-02 -.490E+02 0.147E+02 -.974E+02 0.551E+02 -.186E+02 0.958E+02 -.605E+01 0.388E+01 0.165E+01 0.953E-04 0.713E-05 0.224E-02 -.486E+02 -.147E+02 -.140E+03 0.544E+02 0.167E+02 0.136E+03 -.577E+01 -.204E+01 0.370E+01 -.134E-04 -.836E-04 0.197E-02 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.554E+01 0.396E+01 0.151E+01 -.118E-03 -.412E-04 0.234E-02 0.718E+02 -.293E+02 -.209E+03 -.791E+02 0.324E+02 0.212E+03 0.728E+01 -.313E+01 -.271E+01 0.269E-03 0.683E-04 0.112E-02 0.420E+02 0.189E+02 -.112E+03 -.476E+02 -.229E+02 0.110E+03 0.554E+01 0.396E+01 0.151E+01 -.118E-03 -.314E-04 0.234E-02 0.718E+02 -.293E+02 -.209E+03 -.791E+02 0.324E+02 0.212E+03 0.728E+01 -.313E+01 -.271E+01 0.269E-03 0.695E-04 0.112E-02 -.345E+01 -.174E+02 -.510E+02 0.456E+01 0.215E+02 0.455E+02 -.112E+01 -.403E+01 0.548E+01 -.261E-04 0.676E-04 0.259E-02 0.623E+01 0.491E+02 -.130E+03 -.798E+01 -.551E+02 0.127E+03 0.170E+01 0.594E+01 0.390E+01 -.159E-03 0.703E-04 0.174E-02 -.345E+01 -.174E+02 -.510E+02 0.456E+01 0.215E+02 0.455E+02 -.112E+01 -.403E+01 0.548E+01 -.276E-04 0.772E-04 0.258E-02 0.623E+01 0.491E+02 -.130E+03 -.798E+01 -.551E+02 0.127E+03 0.170E+01 0.594E+01 0.390E+01 -.160E-03 0.696E-04 0.174E-02 0.629E+02 -.442E+02 -.222E+03 -.691E+02 0.484E+02 0.226E+03 0.622E+01 -.424E+01 -.373E+01 0.331E-03 -.333E-03 0.824E-05 0.384E+02 0.653E+01 -.599E+01 -.450E+02 -.762E+01 0.159E+01 0.658E+01 0.109E+01 0.436E+01 -.548E-05 -.160E-03 0.241E-02 0.629E+02 -.442E+02 -.222E+03 -.691E+02 0.484E+02 0.226E+03 0.622E+01 -.424E+01 -.373E+01 0.331E-03 -.332E-03 0.774E-05 0.384E+02 0.653E+01 -.599E+01 -.450E+02 -.762E+01 0.159E+01 0.658E+01 0.109E+01 0.436E+01 -.924E-05 -.142E-03 0.243E-02 -.350E+02 0.500E+02 -.239E+03 0.384E+02 -.555E+02 0.244E+03 -.349E+01 0.553E+01 -.527E+01 -.239E-03 0.373E-03 -.362E-03 -.324E+02 0.202E+02 -.111E+02 0.387E+02 -.228E+02 0.723E+01 -.630E+01 0.249E+01 0.380E+01 0.535E-04 0.304E-04 0.257E-02 -.350E+02 0.500E+02 -.239E+03 0.384E+02 -.555E+02 0.244E+03 -.349E+01 0.553E+01 -.527E+01 -.238E-03 0.371E-03 -.363E-03 -.324E+02 0.202E+02 -.111E+02 0.387E+02 -.228E+02 0.723E+01 -.630E+01 0.249E+01 0.380E+01 0.531E-04 0.166E-04 0.254E-02 ----------------------------------------------------------------------------------------------- 0.200E+02 0.493E+02 0.102E+03 -.512E-12 0.423E-12 -.663E-11 -.200E+02 -.493E+02 -.103E+03 -.204E-01 0.949E-02 0.665E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14298 -0.10702 15.12470 -0.044907 0.006661 0.017101 3.46225 4.84328 15.12470 -0.044907 0.006661 0.017101 6.91404 9.11615 21.19497 -0.002045 0.016424 -0.026674 3.30880 4.16585 21.19497 -0.002045 0.016424 -0.026674 3.16550 8.14809 18.88615 0.033743 -0.074438 0.035550 3.83939 1.62298 12.60657 -0.016334 0.003004 0.042759 6.77073 3.19779 18.88615 0.033743 -0.074438 0.035550 0.23415 6.57328 12.60657 -0.016334 0.003004 0.042759 0.81318 2.39715 18.71902 -0.009350 0.011506 -0.011212 6.37780 7.57252 12.38187 0.014487 -0.016845 -0.015990 4.41841 7.34744 18.71902 -0.009350 0.011506 -0.011212 2.77256 2.62223 12.38187 0.014487 -0.016845 -0.015990 3.23472 8.79625 20.29786 -0.001587 0.019742 0.021393 3.85698 0.53548 11.66177 0.006207 -0.024724 -0.025544 6.83996 3.84596 20.29786 -0.001587 0.019742 0.021393 0.25175 5.48578 11.66177 0.006207 -0.024724 -0.025544 3.05053 9.19685 17.90174 -0.012596 0.048933 -0.027000 3.61116 1.02122 14.04499 0.013761 0.015390 -0.019651 6.65577 4.24655 17.90174 -0.012596 0.048933 -0.027000 0.00592 5.97152 14.04499 0.013761 0.015390 -0.019651 2.01256 7.21000 18.90310 -0.018346 0.019122 -0.000494 5.17200 2.33677 12.69713 -0.006803 -0.008742 0.000035 5.61779 2.25971 18.90310 -0.018346 0.019122 -0.000494 1.56677 7.28706 12.69713 -0.006803 -0.008742 0.000035 1.25721 0.75238 16.42161 0.030861 -0.008941 0.014836 5.38927 8.88856 14.30944 -0.023867 -0.007188 -0.021227 4.86245 5.70267 16.42161 0.030861 -0.008941 0.014836 1.78403 3.93827 14.30944 -0.023867 -0.007188 -0.021227 2.03349 5.02401 16.80348 0.003962 0.014412 -0.004897 4.86135 4.74560 13.74367 0.019073 -0.006658 -0.018374 5.63873 0.07371 16.80348 0.003962 0.014412 -0.004897 1.25611 9.69589 13.74367 0.019073 -0.006658 -0.018374 0.52941 7.80573 15.84348 -0.004439 0.012296 0.003541 6.62180 1.92812 14.72260 -0.000930 -0.001562 -0.021920 4.13464 2.85543 15.84348 -0.004439 0.012296 0.003541 3.01657 6.87841 14.72260 -0.000930 -0.001562 -0.021920 1.17236 0.61912 20.57724 0.024291 -0.006440 0.016960 1.31024 7.94476 21.91845 0.015172 -0.013273 0.008391 4.77760 5.56942 20.57724 0.024291 -0.006440 0.016960 4.91547 2.99447 21.91845 0.015172 -0.013273 0.008391 1.69501 5.41577 20.77896 0.026630 -0.008861 0.024324 2.01277 2.73849 22.07226 0.013251 0.013852 0.009037 5.30024 0.46547 20.77896 0.026630 -0.008861 0.024324 5.61801 7.68878 22.07226 0.013251 0.013852 0.009037 3.42448 5.06195 23.14577 0.001957 0.009190 -0.002075 3.24311 3.24787 19.43067 -0.006187 -0.006007 0.006884 7.02971 0.11165 23.14577 0.001957 0.009190 -0.002075 6.84835 8.19816 19.43067 -0.006187 -0.006007 0.006884 0.97654 1.37438 17.11804 -0.004571 0.019462 0.012286 5.71128 8.36535 13.47293 -0.007221 0.017359 0.003178 4.58178 6.32468 17.11804 -0.004571 0.019462 0.012286 2.10604 3.41505 13.47293 -0.007221 0.017359 0.003178 1.93052 0.17689 16.83761 -0.004758 -0.007762 -0.007314 4.70953 9.57541 14.03727 0.015580 -0.011141 0.004114 5.53575 5.12719 16.83761 -0.004758 -0.007762 -0.007314 1.10430 4.62511 14.03727 0.015580 -0.011141 0.004114 1.35732 4.42878 16.42261 -0.013876 0.011048 0.001613 5.73580 5.22406 13.82783 0.000469 0.002108 0.008447 4.96256 9.37908 16.42261 -0.013876 0.011048 0.001613 2.13056 0.27376 13.82783 0.000469 0.002108 0.008447 1.61132 5.90815 16.77012 -0.001074 0.001142 -0.003266 4.99112 3.95829 13.14494 -0.014226 -0.021908 -0.003707 5.21656 0.95786 16.77012 -0.001074 0.001142 -0.003266 1.38589 8.90858 13.14494 -0.014226 -0.021908 -0.003707 1.47656 7.80290 15.56086 0.019803 0.004313 0.000850 6.05938 2.04086 13.84287 0.006841 -0.002192 0.016023 5.08179 2.85261 15.56086 0.019803 0.004313 0.000850 2.45415 6.99116 13.84287 0.006841 -0.002192 0.016023 0.16459 7.10547 15.18524 0.003140 -0.022325 -0.006780 0.23677 2.43662 14.55968 -0.002640 0.003705 -0.001128 3.76983 2.15517 15.18524 0.003140 -0.022325 -0.006780 3.84201 7.38692 14.55968 -0.002640 0.003705 -0.001128 0.98055 1.21040 19.77234 0.014727 0.028277 -0.000026 1.21752 6.99064 21.66993 0.007113 -0.012764 0.010779 4.58579 6.16069 19.77234 0.014727 0.028277 -0.000026 4.82276 2.04035 21.66993 0.007113 -0.012764 0.010779 1.98982 0.09221 20.34232 0.020499 0.004003 0.000289 2.11784 8.21970 21.38448 -0.026299 -0.014868 0.012299 5.59505 5.04251 20.34232 0.020499 0.004003 0.000289 5.72307 3.26940 21.38448 -0.026299 -0.014868 0.012299 0.89510 4.84473 20.54650 -0.006687 -0.011820 -0.014581 1.16166 3.09407 22.37760 -0.046543 -0.004480 -0.013312 4.50034 -0.10556 20.54650 -0.006687 -0.011820 -0.014581 4.76689 8.04437 22.37760 -0.046543 -0.004480 -0.013312 1.85301 6.00769 19.97096 0.012546 0.022162 -0.001928 1.75813 1.93062 21.53420 -0.025046 -0.008557 -0.002285 5.45825 1.05739 19.97096 0.012546 0.022162 -0.001928 5.36337 6.88091 21.53420 -0.025046 -0.008557 -0.002285 2.70439 5.53438 23.59808 0.005895 -0.017248 -0.012532 2.43386 3.10649 18.88595 -0.021369 0.012215 -0.006478 6.30962 0.58408 23.59808 0.005895 -0.017248 -0.012532 6.03910 8.05679 18.88595 -0.021369 0.012215 -0.006478 0.20078 -0.52224 23.77953 -0.006234 0.016682 0.012825 0.43677 7.87841 18.94112 0.017925 -0.014265 -0.015120 3.80602 4.42805 23.77953 -0.006234 0.016682 0.012825 4.04201 2.92811 18.94112 0.017925 -0.014265 -0.015120 ----------------------------------------------------------------------------------- total drift: 0.000814 -0.000776 -0.003214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6016185517 eV energy without entropy= -504.5894429651 energy(sigma->0) = -504.59553076 d Force = 0.4824452E-03[ 0.854E-05, 0.956E-03] d Energy = 0.4797093E-03 0.274E-05 d Force =-0.4354518E+01[-0.434E+01,-0.437E+01] d Ewald =-0.4354519E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6907267E-03 (-0.4032054E-01) number of electron 319.9999985 magnetization augmentation part 24.2900715 magnetization free energy = -0.499352859495E+03 energy without entropy= -0.499340673931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8020094E-03 (-0.8754018E-03) number of electron 319.9999985 magnetization augmentation part 24.2885416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 0.9405 free energy = -0.499353661504E+03 energy without entropy= -0.499340901200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2356934E-04 (-0.2163776E-04) number of electron 319.9999985 magnetization augmentation part 24.2941726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7397 0.9646 0.5149 free energy = -0.499353685074E+03 energy without entropy= -0.499342829552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3706713E-04 (-0.1351546E-04) number of electron 319.9999985 magnetization augmentation part 24.2866884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0506 1.9025 1.0187 0.2308 free energy = -0.499353648006E+03 energy without entropy= -0.499340220042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4787847E-04 (-0.8080989E-05) number of electron 319.9999985 magnetization augmentation part 24.2906497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.1907 0.9450 0.9450 0.2281 free energy = -0.499353600128E+03 energy without entropy= -0.499341446124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6685590E-05 (-0.1412029E-04) number of electron 319.9999985 magnetization augmentation part 24.2901049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 2.3240 1.0486 1.0486 0.2267 0.2990 free energy = -0.499353606814E+03 energy without entropy= -0.499341273945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6876471E-05 (-0.6924767E-05) number of electron 319.9999985 magnetization augmentation part 24.2901049 magnetization free energy = -0.499353599937E+03 energy without entropy= -0.499341289945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5251 2 -41.5251 3 -44.5183 4 -44.5183 5 -99.8466 6 -95.9943 7 -99.8466 8 -95.9945 9 -79.6302 10 -75.6880 11 -79.6302 12 -75.6877 13 -79.8580 14 -75.2838 15 -79.8580 16 -75.2842 17 -79.1826 18 -76.1321 19 -79.1826 20 -76.1322 21 -79.5230 22 -75.9295 23 -79.5230 24 -75.9298 25 -78.3616 26 -77.0283 27 -78.3616 28 -77.0283 29 -78.5613 30 -76.5366 31 -78.5613 32 -76.5366 33 -77.5037 34 -77.3373 35 -77.5037 36 -77.3373 37 -80.5807 38 -80.5664 39 -80.5807 40 -80.5664 41 -80.4570 42 -80.8408 43 -80.4570 44 -80.8408 45 -81.7286 46 -79.7964 47 -81.7286 48 -79.7964 49 -42.2894 50 -39.4737 51 -42.2894 52 -39.4736 53 -42.0992 54 -40.2278 55 -42.0992 56 -40.2278 57 -42.3190 58 -39.7696 59 -42.3190 60 -39.7696 61 -42.2641 62 -39.7245 63 -42.2641 64 -39.7245 65 -41.2184 66 -39.6144 67 -41.2184 68 -39.6144 69 -40.1719 70 -41.0885 71 -40.1719 72 -41.0885 73 -43.3819 74 -44.1024 75 -43.3819 76 -44.1024 77 -43.8591 78 -43.7533 79 -43.8591 80 -43.7533 81 -43.5078 82 -44.9482 83 -43.5078 84 -44.9482 85 -43.3853 86 -43.8483 87 -43.3853 88 -43.8483 89 -45.6037 90 -43.1790 91 -45.6037 92 -43.1790 93 -45.4786 94 -43.0759 95 -45.4786 96 -43.0759 E-fermi : -1.8167 XC(G=0): -4.3193 alpha+bet : -3.1374 Fermi energy: -1.8167486340 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2907 2.00000 2 -28.2734 2.00000 3 -26.4059 2.00000 4 -26.3989 2.00000 5 -25.6360 2.00000 6 -25.5977 2.00000 7 -25.3601 2.00000 8 -25.3368 2.00000 9 -25.2245 2.00000 10 -25.0681 2.00000 11 -24.9156 2.00000 12 -24.9090 2.00000 13 -24.4657 2.00000 14 -24.4611 2.00000 15 -24.4091 2.00000 16 -24.3886 2.00000 17 -24.1373 2.00000 18 -24.1253 2.00000 19 -24.1094 2.00000 20 -24.0903 2.00000 21 -23.9432 2.00000 22 -23.8242 2.00000 23 -23.3194 2.00000 24 -23.3042 2.00000 25 -23.1111 2.00000 26 -23.0987 2.00000 27 -22.1742 2.00000 28 -22.1708 2.00000 29 -21.8126 2.00000 30 -21.8110 2.00000 31 -21.5602 2.00000 32 -21.4742 2.00000 33 -21.2209 2.00000 34 -21.1252 2.00000 35 -20.3300 2.00000 36 -20.2858 2.00000 37 -20.2620 2.00000 38 -20.2271 2.00000 39 -20.0832 2.00000 40 -20.0007 2.00000 41 -14.6318 2.00000 42 -14.3157 2.00000 43 -14.2992 2.00000 44 -14.1998 2.00000 45 -13.6500 2.00000 46 -13.4930 2.00000 47 -13.2953 2.00000 48 -13.2298 2.00000 49 -13.1482 2.00000 50 -12.8089 2.00000 51 -12.7795 2.00000 52 -12.6547 2.00000 53 -12.5570 2.00000 54 -12.4922 2.00000 55 -11.8688 2.00000 56 -11.7026 2.00000 57 -11.5368 2.00000 58 -11.4417 2.00000 59 -11.3874 2.00000 60 -11.3225 2.00000 61 -11.2723 2.00000 62 -11.1084 2.00000 63 -11.0280 2.00000 64 -10.9752 2.00000 65 -10.8093 2.00000 66 -10.7688 2.00000 67 -10.6068 2.00000 68 -10.5787 2.00000 69 -10.4406 2.00000 70 -10.3367 2.00000 71 -10.2052 2.00000 72 -10.0642 2.00000 73 -10.0062 2.00000 74 -9.9699 2.00000 75 -9.9356 2.00000 76 -9.9084 2.00000 77 -9.8649 2.00000 78 -9.7455 2.00000 79 -9.6490 2.00000 80 -9.5855 2.00000 81 -9.5743 2.00000 82 -9.4962 2.00000 83 -9.4347 2.00000 84 -9.3936 2.00000 85 -9.1412 2.00000 86 -8.6812 2.00000 87 -8.6559 2.00000 88 -8.5043 2.00000 89 -8.4879 2.00000 90 -8.3788 2.00000 91 -8.3107 2.00000 92 -8.2801 2.00000 93 -8.2278 2.00000 94 -8.1864 2.00000 95 -8.1294 2.00000 96 -8.1134 2.00000 97 -7.9831 2.00000 98 -7.9675 2.00000 99 -7.8835 2.00000 100 -7.8135 2.00000 101 -7.7717 2.00000 102 -7.7506 2.00000 103 -7.7189 2.00000 104 -7.7069 2.00000 105 -7.6528 2.00000 106 -7.6388 2.00000 107 -7.6251 2.00000 108 -7.5637 2.00000 109 -7.5397 2.00000 110 -7.4999 2.00000 111 -7.4909 2.00000 112 -7.4382 2.00000 113 -7.4225 2.00000 114 -7.2241 2.00000 115 -7.0915 2.00000 116 -6.9335 2.00000 117 -6.7601 2.00000 118 -6.7289 2.00000 119 -6.6974 2.00000 120 -6.6702 2.00000 121 -6.6236 2.00000 122 -6.5893 2.00000 123 -6.5039 2.00000 124 -6.4161 2.00000 125 -6.2480 2.00000 126 -6.0896 2.00000 127 -6.0043 2.00000 128 -5.9741 2.00000 129 -5.9066 2.00000 130 -5.9056 2.00000 131 -5.8558 2.00000 132 -5.7810 2.00000 133 -5.3816 2.00000 134 -5.3121 2.00000 135 -5.2414 2.00000 136 -5.1916 2.00000 137 -5.0041 2.00000 138 -4.9468 2.00000 139 -4.8531 2.00000 140 -4.7164 2.00000 141 -4.5226 2.00000 142 -4.4350 2.00000 143 -4.3864 2.00000 144 -4.2794 2.00000 145 -4.2119 2.00000 146 -4.1449 2.00000 147 -3.9121 2.00000 148 -3.8845 2.00000 149 -3.7617 2.00000 150 -3.7600 2.00000 151 -3.6628 2.00000 152 -3.6517 2.00000 153 -3.4595 2.00000 154 -3.3824 2.00000 155 -2.4568 2.00000 156 -2.3825 2.00000 157 -2.1955 2.00000 158 -2.1035 2.00000 159 -1.8997 1.98101 160 -1.8671 1.84560 161 -1.7990 0.61616 162 -0.5821 0.00000 163 -0.0624 0.00000 164 -0.0387 0.00000 165 0.6335 0.00000 166 1.0205 0.00000 167 1.4578 0.00000 168 1.5634 0.00000 169 1.7555 0.00000 170 1.8608 0.00000 171 2.0494 0.00000 172 2.1786 0.00000 173 2.4426 0.00000 174 2.4787 0.00000 175 2.6630 0.00000 176 2.6977 0.00000 177 2.8169 0.00000 178 2.9106 0.00000 179 2.9709 0.00000 180 3.0775 0.00000 181 3.0894 0.00000 182 3.1907 0.00000 183 3.2002 0.00000 184 3.3168 0.00000 185 3.3737 0.00000 186 3.4948 0.00000 187 3.5274 0.00000 188 3.6345 0.00000 189 3.6479 0.00000 190 3.7899 0.00000 191 3.8166 0.00000 192 4.0165 0.00000 193 4.0480 0.00000 194 4.1578 0.00000 195 4.1955 0.00000 196 4.2448 0.00000 197 4.3269 0.00000 198 4.3613 0.00000 199 4.5098 0.00000 200 4.5749 0.00000 201 4.6014 0.00000 202 4.7307 0.00000 203 4.9244 0.00000 204 4.9331 0.00000 205 4.9985 0.00000 206 5.0641 0.00000 207 5.1285 0.00000 208 5.2391 0.00000 209 5.3270 0.00000 210 5.3427 0.00000 211 5.4041 0.00000 212 5.4240 0.00000 213 5.4696 0.00000 214 5.6171 0.00000 215 5.6277 0.00000 216 5.6541 0.00000 217 5.7165 0.00000 218 5.7259 0.00000 219 5.7837 0.00000 220 5.8770 0.00000 221 5.8909 0.00000 222 5.9447 0.00000 223 5.9807 0.00000 224 6.0501 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2842 2.00000 2 -28.2755 2.00000 3 -26.4040 2.00000 4 -26.4005 2.00000 5 -25.6266 2.00000 6 -25.6075 2.00000 7 -25.3564 2.00000 8 -25.3452 2.00000 9 -25.1869 2.00000 10 -25.1043 2.00000 11 -24.9287 2.00000 12 -24.9269 2.00000 13 -24.5157 2.00000 14 -24.5077 2.00000 15 -24.4032 2.00000 16 -24.3930 2.00000 17 -24.1838 2.00000 18 -24.1766 2.00000 19 -24.0120 2.00000 20 -23.9850 2.00000 21 -23.8982 2.00000 22 -23.8236 2.00000 23 -23.3193 2.00000 24 -23.3117 2.00000 25 -23.1062 2.00000 26 -23.0997 2.00000 27 -22.1709 2.00000 28 -22.1689 2.00000 29 -21.8375 2.00000 30 -21.8365 2.00000 31 -21.5186 2.00000 32 -21.4742 2.00000 33 -21.1920 2.00000 34 -21.1472 2.00000 35 -20.3127 2.00000 36 -20.2866 2.00000 37 -20.2687 2.00000 38 -20.2552 2.00000 39 -20.0556 2.00000 40 -20.0146 2.00000 41 -14.6097 2.00000 42 -14.4258 2.00000 43 -14.3096 2.00000 44 -14.3028 2.00000 45 -13.6430 2.00000 46 -13.5510 2.00000 47 -13.2974 2.00000 48 -13.2478 2.00000 49 -12.9750 2.00000 50 -12.9659 2.00000 51 -12.8815 2.00000 52 -12.7657 2.00000 53 -12.4967 2.00000 54 -12.3406 2.00000 55 -11.8212 2.00000 56 -11.7779 2.00000 57 -11.4730 2.00000 58 -11.4393 2.00000 59 -11.2392 2.00000 60 -11.2053 2.00000 61 -11.1482 2.00000 62 -11.0822 2.00000 63 -10.9860 2.00000 64 -10.9315 2.00000 65 -10.8036 2.00000 66 -10.7097 2.00000 67 -10.6652 2.00000 68 -10.5925 2.00000 69 -10.4758 2.00000 70 -10.4096 2.00000 71 -10.1424 2.00000 72 -10.0338 2.00000 73 -9.9961 2.00000 74 -9.9537 2.00000 75 -9.9302 2.00000 76 -9.8966 2.00000 77 -9.7986 2.00000 78 -9.7767 2.00000 79 -9.7111 2.00000 80 -9.6679 2.00000 81 -9.5379 2.00000 82 -9.4557 2.00000 83 -9.4457 2.00000 84 -9.3572 2.00000 85 -9.1043 2.00000 86 -8.8185 2.00000 87 -8.6440 2.00000 88 -8.5268 2.00000 89 -8.4835 2.00000 90 -8.4006 2.00000 91 -8.3348 2.00000 92 -8.3123 2.00000 93 -8.1861 2.00000 94 -8.1699 2.00000 95 -8.0832 2.00000 96 -8.0656 2.00000 97 -7.9573 2.00000 98 -7.9444 2.00000 99 -7.9411 2.00000 100 -7.9077 2.00000 101 -7.8432 2.00000 102 -7.8148 2.00000 103 -7.7588 2.00000 104 -7.7256 2.00000 105 -7.6932 2.00000 106 -7.6026 2.00000 107 -7.6021 2.00000 108 -7.5470 2.00000 109 -7.5317 2.00000 110 -7.5158 2.00000 111 -7.4585 2.00000 112 -7.4535 2.00000 113 -7.3823 2.00000 114 -7.3337 2.00000 115 -7.0047 2.00000 116 -6.9725 2.00000 117 -6.7626 2.00000 118 -6.7421 2.00000 119 -6.6752 2.00000 120 -6.6408 2.00000 121 -6.6402 2.00000 122 -6.6096 2.00000 123 -6.3784 2.00000 124 -6.3711 2.00000 125 -6.2179 2.00000 126 -6.1296 2.00000 127 -6.0995 2.00000 128 -6.0586 2.00000 129 -5.9061 2.00000 130 -5.8998 2.00000 131 -5.8844 2.00000 132 -5.8784 2.00000 133 -5.4158 2.00000 134 -5.3650 2.00000 135 -5.2209 2.00000 136 -5.1807 2.00000 137 -4.9861 2.00000 138 -4.9622 2.00000 139 -4.8412 2.00000 140 -4.7763 2.00000 141 -4.4946 2.00000 142 -4.4621 2.00000 143 -4.3277 2.00000 144 -4.2800 2.00000 145 -4.2205 2.00000 146 -4.2057 2.00000 147 -3.9069 2.00000 148 -3.9060 2.00000 149 -3.7511 2.00000 150 -3.7381 2.00000 151 -3.6711 2.00000 152 -3.6706 2.00000 153 -3.4304 2.00000 154 -3.3906 2.00000 155 -2.4289 2.00000 156 -2.3928 2.00000 157 -2.1688 2.00000 158 -2.1236 2.00000 159 -1.8980 1.97846 160 -1.8819 1.93463 161 -1.4579 0.00000 162 -0.7092 0.00000 163 -0.0194 0.00000 164 0.2321 0.00000 165 0.4313 0.00000 166 0.9189 0.00000 167 1.1335 0.00000 168 1.5196 0.00000 169 1.5999 0.00000 170 1.8358 0.00000 171 2.1519 0.00000 172 2.3332 0.00000 173 2.4181 0.00000 174 2.5292 0.00000 175 2.6623 0.00000 176 2.7348 0.00000 177 2.8221 0.00000 178 2.9088 0.00000 179 3.1108 0.00000 180 3.1659 0.00000 181 3.2485 0.00000 182 3.3118 0.00000 183 3.3351 0.00000 184 3.3523 0.00000 185 3.3862 0.00000 186 3.4145 0.00000 187 3.5379 0.00000 188 3.6658 0.00000 189 3.7961 0.00000 190 3.8480 0.00000 191 3.8510 0.00000 192 3.9296 0.00000 193 4.0537 0.00000 194 4.1166 0.00000 195 4.1407 0.00000 196 4.3608 0.00000 197 4.4760 0.00000 198 4.4946 0.00000 199 4.5467 0.00000 200 4.6092 0.00000 201 4.6669 0.00000 202 4.7581 0.00000 203 4.8092 0.00000 204 4.8390 0.00000 205 4.8706 0.00000 206 5.0295 0.00000 207 5.0457 0.00000 208 5.1666 0.00000 209 5.1794 0.00000 210 5.2936 0.00000 211 5.4016 0.00000 212 5.4072 0.00000 213 5.4711 0.00000 214 5.4983 0.00000 215 5.5809 0.00000 216 5.5898 0.00000 217 5.6830 0.00000 218 5.8095 0.00000 219 5.8171 0.00000 220 5.8460 0.00000 221 5.9137 0.00000 222 5.9310 0.00000 223 6.0000 0.00000 224 6.1059 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2821 2.00000 2 -28.2821 2.00000 3 -26.4024 2.00000 4 -26.4024 2.00000 5 -25.6142 2.00000 6 -25.6142 2.00000 7 -25.3766 2.00000 8 -25.3766 2.00000 9 -25.0990 2.00000 10 -25.0990 2.00000 11 -24.9371 2.00000 12 -24.9371 2.00000 13 -24.4638 2.00000 14 -24.4638 2.00000 15 -24.3990 2.00000 16 -24.3988 2.00000 17 -24.1348 2.00000 18 -24.1348 2.00000 19 -24.0998 2.00000 20 -24.0998 2.00000 21 -23.8760 2.00000 22 -23.8760 2.00000 23 -23.3120 2.00000 24 -23.3120 2.00000 25 -23.1056 2.00000 26 -23.1056 2.00000 27 -22.1727 2.00000 28 -22.1727 2.00000 29 -21.8125 2.00000 30 -21.8125 2.00000 31 -21.5158 2.00000 32 -21.5157 2.00000 33 -21.1770 2.00000 34 -21.1770 2.00000 35 -20.3039 2.00000 36 -20.3036 2.00000 37 -20.2446 2.00000 38 -20.2443 2.00000 39 -20.0428 2.00000 40 -20.0427 2.00000 41 -14.4730 2.00000 42 -14.4730 2.00000 43 -14.3068 2.00000 44 -14.3068 2.00000 45 -13.3914 2.00000 46 -13.3914 2.00000 47 -13.3366 2.00000 48 -13.3366 2.00000 49 -13.0310 2.00000 50 -13.0310 2.00000 51 -12.7169 2.00000 52 -12.7169 2.00000 53 -12.5861 2.00000 54 -12.5861 2.00000 55 -11.6777 2.00000 56 -11.6777 2.00000 57 -11.5139 2.00000 58 -11.5139 2.00000 59 -11.3277 2.00000 60 -11.3277 2.00000 61 -11.2139 2.00000 62 -11.2139 2.00000 63 -10.9922 2.00000 64 -10.9922 2.00000 65 -10.7581 2.00000 66 -10.7580 2.00000 67 -10.6189 2.00000 68 -10.6189 2.00000 69 -10.5401 2.00000 70 -10.5401 2.00000 71 -10.0908 2.00000 72 -10.0908 2.00000 73 -9.9826 2.00000 74 -9.9825 2.00000 75 -9.8852 2.00000 76 -9.8852 2.00000 77 -9.6758 2.00000 78 -9.6758 2.00000 79 -9.6359 2.00000 80 -9.6359 2.00000 81 -9.5780 2.00000 82 -9.5780 2.00000 83 -9.4682 2.00000 84 -9.4682 2.00000 85 -8.9559 2.00000 86 -8.9559 2.00000 87 -8.5369 2.00000 88 -8.5369 2.00000 89 -8.4165 2.00000 90 -8.4165 2.00000 91 -8.2937 2.00000 92 -8.2937 2.00000 93 -8.2489 2.00000 94 -8.2489 2.00000 95 -8.0805 2.00000 96 -8.0804 2.00000 97 -7.9613 2.00000 98 -7.9613 2.00000 99 -7.8482 2.00000 100 -7.8482 2.00000 101 -7.8034 2.00000 102 -7.8034 2.00000 103 -7.6507 2.00000 104 -7.6506 2.00000 105 -7.6207 2.00000 106 -7.6207 2.00000 107 -7.5462 2.00000 108 -7.5462 2.00000 109 -7.5394 2.00000 110 -7.5394 2.00000 111 -7.5181 2.00000 112 -7.5181 2.00000 113 -7.3400 2.00000 114 -7.3400 2.00000 115 -7.0643 2.00000 116 -7.0643 2.00000 117 -6.8167 2.00000 118 -6.8166 2.00000 119 -6.6415 2.00000 120 -6.6415 2.00000 121 -6.6070 2.00000 122 -6.6069 2.00000 123 -6.4194 2.00000 124 -6.4193 2.00000 125 -6.1077 2.00000 126 -6.1077 2.00000 127 -6.0319 2.00000 128 -6.0319 2.00000 129 -5.9144 2.00000 130 -5.9144 2.00000 131 -5.8193 2.00000 132 -5.8193 2.00000 133 -5.3281 2.00000 134 -5.3281 2.00000 135 -5.2241 2.00000 136 -5.2241 2.00000 137 -4.9753 2.00000 138 -4.9753 2.00000 139 -4.7720 2.00000 140 -4.7720 2.00000 141 -4.4693 2.00000 142 -4.4693 2.00000 143 -4.3277 2.00000 144 -4.3276 2.00000 145 -4.2154 2.00000 146 -4.2153 2.00000 147 -3.9011 2.00000 148 -3.9009 2.00000 149 -3.7342 2.00000 150 -3.7340 2.00000 151 -3.6883 2.00000 152 -3.6882 2.00000 153 -3.4151 2.00000 154 -3.4151 2.00000 155 -2.4135 2.00000 156 -2.4133 2.00000 157 -2.1497 2.00000 158 -2.1494 2.00000 159 -1.8871 1.95346 160 -1.8868 1.95252 161 -1.3995 0.00000 162 -1.3995 0.00000 163 0.3030 0.00000 164 0.3030 0.00000 165 1.0877 0.00000 166 1.0877 0.00000 167 1.1406 0.00000 168 1.1406 0.00000 169 1.6590 0.00000 170 1.6590 0.00000 171 1.9795 0.00000 172 1.9795 0.00000 173 2.4461 0.00000 174 2.4461 0.00000 175 2.7593 0.00000 176 2.7593 0.00000 177 2.9431 0.00000 178 2.9431 0.00000 179 3.1289 0.00000 180 3.1289 0.00000 181 3.2008 0.00000 182 3.2008 0.00000 183 3.2949 0.00000 184 3.2949 0.00000 185 3.3985 0.00000 186 3.3985 0.00000 187 3.6269 0.00000 188 3.6269 0.00000 189 3.7150 0.00000 190 3.7151 0.00000 191 3.9719 0.00000 192 3.9719 0.00000 193 4.2284 0.00000 194 4.2284 0.00000 195 4.2949 0.00000 196 4.2949 0.00000 197 4.4146 0.00000 198 4.4146 0.00000 199 4.4689 0.00000 200 4.4689 0.00000 201 4.7114 0.00000 202 4.7115 0.00000 203 4.7949 0.00000 204 4.7949 0.00000 205 4.9459 0.00000 206 4.9460 0.00000 207 5.0367 0.00000 208 5.0367 0.00000 209 5.1019 0.00000 210 5.1019 0.00000 211 5.3126 0.00000 212 5.3127 0.00000 213 5.4407 0.00000 214 5.4407 0.00000 215 5.6421 0.00000 216 5.6421 0.00000 217 5.6923 0.00000 218 5.6923 0.00000 219 5.7422 0.00000 220 5.7422 0.00000 221 5.8911 0.00000 222 5.8911 0.00000 223 5.9234 0.00000 224 5.9234 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2808 2.00000 2 -28.2789 2.00000 3 -26.4027 2.00000 4 -26.4018 2.00000 5 -25.6234 2.00000 6 -25.6015 2.00000 7 -25.3848 2.00000 8 -25.3760 2.00000 9 -25.1054 2.00000 10 -25.0828 2.00000 11 -24.9881 2.00000 12 -24.9133 2.00000 13 -24.5220 2.00000 14 -24.5154 2.00000 15 -24.3985 2.00000 16 -24.3977 2.00000 17 -24.1842 2.00000 18 -24.1764 2.00000 19 -24.0149 2.00000 20 -23.9753 2.00000 21 -23.8907 2.00000 22 -23.8310 2.00000 23 -23.3161 2.00000 24 -23.3145 2.00000 25 -23.1094 2.00000 26 -23.0970 2.00000 27 -22.1700 2.00000 28 -22.1699 2.00000 29 -21.8439 2.00000 30 -21.8340 2.00000 31 -21.5104 2.00000 32 -21.4711 2.00000 33 -21.2026 2.00000 34 -21.1438 2.00000 35 -20.3133 2.00000 36 -20.2908 2.00000 37 -20.2619 2.00000 38 -20.2580 2.00000 39 -20.0558 2.00000 40 -20.0133 2.00000 41 -14.5629 2.00000 42 -14.5090 2.00000 43 -14.3115 2.00000 44 -14.3018 2.00000 45 -13.5584 2.00000 46 -13.4238 2.00000 47 -13.3259 2.00000 48 -13.2804 2.00000 49 -13.0702 2.00000 50 -13.0345 2.00000 51 -12.8570 2.00000 52 -12.7880 2.00000 53 -12.5336 2.00000 54 -12.3584 2.00000 55 -11.6968 2.00000 56 -11.6170 2.00000 57 -11.5154 2.00000 58 -11.5115 2.00000 59 -11.3085 2.00000 60 -11.2057 2.00000 61 -11.1441 2.00000 62 -11.0743 2.00000 63 -10.9696 2.00000 64 -10.9307 2.00000 65 -10.7940 2.00000 66 -10.7319 2.00000 67 -10.7010 2.00000 68 -10.6056 2.00000 69 -10.4877 2.00000 70 -10.4434 2.00000 71 -10.0660 2.00000 72 -10.0300 2.00000 73 -9.9701 2.00000 74 -9.9411 2.00000 75 -9.9193 2.00000 76 -9.9144 2.00000 77 -9.8072 2.00000 78 -9.7280 2.00000 79 -9.6966 2.00000 80 -9.5974 2.00000 81 -9.5933 2.00000 82 -9.5011 2.00000 83 -9.4425 2.00000 84 -9.3884 2.00000 85 -9.0303 2.00000 86 -9.0156 2.00000 87 -8.6347 2.00000 88 -8.5112 2.00000 89 -8.4456 2.00000 90 -8.4309 2.00000 91 -8.3935 2.00000 92 -8.2972 2.00000 93 -8.1763 2.00000 94 -8.1365 2.00000 95 -8.1198 2.00000 96 -8.0281 2.00000 97 -7.9765 2.00000 98 -7.9472 2.00000 99 -7.9261 2.00000 100 -7.9176 2.00000 101 -7.8135 2.00000 102 -7.7769 2.00000 103 -7.7112 2.00000 104 -7.6878 2.00000 105 -7.6508 2.00000 106 -7.6214 2.00000 107 -7.5697 2.00000 108 -7.5406 2.00000 109 -7.5211 2.00000 110 -7.5023 2.00000 111 -7.4690 2.00000 112 -7.4462 2.00000 113 -7.3950 2.00000 114 -7.3248 2.00000 115 -7.1163 2.00000 116 -7.0391 2.00000 117 -6.8629 2.00000 118 -6.7516 2.00000 119 -6.6488 2.00000 120 -6.6372 2.00000 121 -6.6168 2.00000 122 -6.5475 2.00000 123 -6.4410 2.00000 124 -6.2602 2.00000 125 -6.1939 2.00000 126 -6.1479 2.00000 127 -6.1261 2.00000 128 -6.0915 2.00000 129 -5.9182 2.00000 130 -5.9095 2.00000 131 -5.8809 2.00000 132 -5.8614 2.00000 133 -5.4448 2.00000 134 -5.3283 2.00000 135 -5.2024 2.00000 136 -5.1666 2.00000 137 -4.9709 2.00000 138 -4.9579 2.00000 139 -4.8444 2.00000 140 -4.8046 2.00000 141 -4.5097 2.00000 142 -4.4348 2.00000 143 -4.3482 2.00000 144 -4.2892 2.00000 145 -4.2140 2.00000 146 -4.1929 2.00000 147 -3.9140 2.00000 148 -3.8951 2.00000 149 -3.7745 2.00000 150 -3.7195 2.00000 151 -3.6962 2.00000 152 -3.6680 2.00000 153 -3.4153 2.00000 154 -3.3920 2.00000 155 -2.4480 2.00000 156 -2.3842 2.00000 157 -2.1701 2.00000 158 -2.1149 2.00000 159 -1.8899 1.96158 160 -1.8863 1.95096 161 -1.1554 0.00000 162 -1.0910 0.00000 163 -0.1386 0.00000 164 0.0388 0.00000 165 0.7703 0.00000 166 0.9939 0.00000 167 1.3378 0.00000 168 1.5839 0.00000 169 1.7873 0.00000 170 1.8916 0.00000 171 2.0203 0.00000 172 2.0727 0.00000 173 2.5154 0.00000 174 2.5317 0.00000 175 2.6023 0.00000 176 2.7528 0.00000 177 2.8117 0.00000 178 2.8653 0.00000 179 3.0274 0.00000 180 3.0629 0.00000 181 3.2170 0.00000 182 3.2608 0.00000 183 3.3030 0.00000 184 3.3607 0.00000 185 3.4133 0.00000 186 3.4195 0.00000 187 3.5901 0.00000 188 3.6190 0.00000 189 3.6904 0.00000 190 3.7449 0.00000 191 3.8578 0.00000 192 3.8622 0.00000 193 4.0822 0.00000 194 4.2013 0.00000 195 4.2988 0.00000 196 4.3017 0.00000 197 4.4282 0.00000 198 4.4898 0.00000 199 4.5688 0.00000 200 4.5893 0.00000 201 4.6965 0.00000 202 4.8078 0.00000 203 4.8341 0.00000 204 4.9309 0.00000 205 4.9851 0.00000 206 4.9967 0.00000 207 5.0426 0.00000 208 5.1380 0.00000 209 5.2514 0.00000 210 5.2796 0.00000 211 5.3669 0.00000 212 5.3823 0.00000 213 5.5065 0.00000 214 5.5078 0.00000 215 5.5600 0.00000 216 5.6123 0.00000 217 5.6485 0.00000 218 5.6827 0.00000 219 5.7636 0.00000 220 5.8310 0.00000 221 5.8362 0.00000 222 5.9041 0.00000 223 5.9701 0.00000 224 5.9780 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.956 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.918 0.000 -0.000 10.352 0.000 -0.001 0.002 0.011 0.000 6.919 0.001 0.000 10.353 0.002 -0.001 -0.007 -0.000 0.001 6.918 -0.001 0.002 10.350 -0.001 -0.004 10.352 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.353 0.002 -0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.567 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 0.005 -0.041 0.024 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.041 0.001 0.006 0.099 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289280 Edisp (eV): -5.24880 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78930.35807 79131.08387-85655.38145 -311.01665 544.93586 115.98291 Hartree 83738.30827 83996.16301-78044.94237 -123.26366 255.41882 91.83803 E(xc) -1470.21413 -1470.39806 -1473.09614 -0.99130 1.55893 0.19906 Local ************************159355.28944 386.33428 -729.23224 -209.53189 n-local -843.96706 -837.55493 -853.22261 -2.13220 1.84873 0.66382 augment 206.63680 210.60976 218.77424 3.08623 -4.70029 0.22765 Kinetic 6061.65958 6104.84280 6243.33454 48.23597 -69.44399 0.73869 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69587 -6.71121 -5.85870 0.02976 0.13468 -0.07648 ------------------------------------------------------------------------------------- Total 3.03882 -2.29752 -2.36441 0.28242 0.52049 0.04180 in kB 2.62311 -1.98322 -2.04096 0.24379 0.44929 0.03608 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.369E+01 -.667E+00 0.148E+03 -.287E+01 0.881E+00 -.149E+03 -.877E+00 -.212E+00 0.138E+01 -.789E-04 0.480E-03 0.443E-04 0.369E+01 -.666E+00 0.148E+03 -.287E+01 0.881E+00 -.149E+03 -.877E+00 -.212E+00 0.138E+01 0.100E-03 -.599E-03 -.140E-04 0.330E+01 -.265E+01 -.279E+03 -.350E+01 0.208E+01 0.278E+03 0.192E+00 0.605E+00 0.125E+01 0.417E-04 0.330E-04 -.157E-02 0.330E+01 -.265E+01 -.279E+03 -.350E+01 0.208E+01 0.278E+03 0.192E+00 0.605E+00 0.125E+01 0.435E-04 0.691E-05 -.158E-02 -.636E+01 -.117E+02 -.289E+03 0.507E+01 0.132E+02 0.284E+03 0.129E+01 -.156E+01 0.550E+01 -.160E-03 -.137E-03 -.247E-02 0.397E+01 0.499E+01 0.994E+03 -.544E+01 -.758E+01 -.100E+04 0.147E+01 0.258E+01 0.626E+01 -.327E-03 -.329E-03 0.128E-02 -.636E+01 -.117E+02 -.289E+03 0.507E+01 0.132E+02 0.284E+03 0.129E+01 -.156E+01 0.550E+01 -.198E-03 -.369E-03 -.268E-02 0.397E+01 0.499E+01 0.994E+03 -.544E+01 -.758E+01 -.100E+04 0.147E+01 0.258E+01 0.626E+01 -.481E-03 -.244E-03 0.533E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.353E+02 0.208E+02 0.860E+01 0.156E-02 0.883E-03 -.150E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.321E+02 -.284E+02 0.156E+02 -.161E-02 -.165E-02 0.175E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.353E+02 0.208E+02 0.860E+01 0.154E-02 0.971E-03 -.119E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.321E+02 -.284E+02 0.156E+02 0.311E-02 -.879E-02 0.197E-02 -.334E+02 -.100E+03 -.831E+03 0.370E+02 0.113E+03 0.862E+03 -.362E+01 -.128E+02 -.315E+02 0.456E-03 0.110E-02 0.215E-03 -.462E+01 0.224E+03 0.127E+04 0.533E+01 -.264E+03 -.131E+04 -.707E+00 0.399E+02 0.361E+02 -.937E-04 0.339E-02 0.914E-02 -.334E+02 -.100E+03 -.831E+03 0.370E+02 0.113E+03 0.862E+03 -.362E+01 -.128E+02 -.315E+02 0.449E-03 0.980E-03 0.177E-03 -.462E+01 0.224E+03 0.127E+04 0.533E+01 -.264E+03 -.131E+04 -.707E+00 0.399E+02 0.361E+02 0.284E-04 -.477E-02 0.423E-02 0.728E+01 -.187E+03 0.777E+02 -.907E+01 0.224E+03 -.112E+03 0.180E+01 -.368E+02 0.346E+02 -.764E-03 0.506E-02 -.733E-03 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.466E+03 0.522E+01 0.138E+02 -.297E+02 -.559E-03 0.283E-02 -.496E-02 0.728E+01 -.187E+03 0.777E+02 -.907E+01 0.224E+03 -.112E+03 0.180E+01 -.368E+02 0.346E+02 -.858E-03 0.444E-02 -.750E-03 0.554E+02 0.108E+03 0.496E+03 -.606E+02 -.122E+03 -.466E+03 0.522E+01 0.138E+02 -.297E+02 -.155E-02 -.983E-03 0.174E-02 0.175E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.516E+01 0.255E-03 -.311E-03 -.123E-02 -.242E+03 -.961E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.539E-02 -.435E-02 0.256E-02 0.175E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.516E+01 0.201E-03 -.365E-03 -.157E-02 -.242E+03 -.961E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.363E-05 0.866E-04 0.358E-02 -.188E+02 -.226E+02 0.224E+03 0.997E+01 0.239E+02 -.263E+03 0.881E+01 -.131E+01 0.386E+02 -.268E-03 -.166E-02 0.146E-02 0.232E+02 0.359E+02 0.585E+03 -.157E+02 -.467E+02 -.559E+03 -.747E+01 0.107E+02 -.264E+02 -.278E-02 0.122E-02 -.174E-02 -.188E+02 -.226E+02 0.224E+03 0.997E+01 0.239E+02 -.263E+03 0.881E+01 -.131E+01 0.386E+02 -.578E-03 -.280E-02 0.217E-02 0.232E+02 0.359E+02 0.585E+03 -.157E+02 -.467E+02 -.559E+03 -.747E+01 0.107E+02 -.264E+02 -.347E-03 -.391E-02 -.260E-02 -.337E+02 0.291E+02 0.655E+02 0.711E+02 -.394E+02 -.465E+02 -.374E+02 0.103E+02 -.191E+02 -.315E-02 0.502E-02 -.223E-02 0.520E+02 -.561E+02 0.774E+03 -.773E+02 0.666E+02 -.766E+03 0.253E+02 -.105E+02 -.807E+01 0.683E-03 -.502E-02 0.269E-02 -.337E+02 0.291E+02 0.655E+02 0.711E+02 -.394E+02 -.465E+02 -.374E+02 0.103E+02 -.191E+02 -.347E-02 0.626E-02 -.264E-02 0.520E+02 -.561E+02 0.774E+03 -.773E+02 0.666E+02 -.766E+03 0.253E+02 -.105E+02 -.807E+01 0.282E-02 0.167E-02 0.240E-02 0.485E+02 -.250E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.228E-02 0.182E-03 0.125E-02 -.532E+02 -.817E+01 0.507E+03 0.382E+02 -.681E+01 -.482E+03 0.151E+02 0.150E+02 -.249E+02 -.119E-02 0.465E-03 -.382E-02 0.485E+02 -.250E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.148E+02 -.286E+02 -.240E-02 -.110E-02 -.140E-02 -.532E+02 -.817E+01 0.507E+03 0.382E+02 -.681E+01 -.482E+03 0.151E+02 0.150E+02 -.249E+02 0.533E-03 0.198E-03 -.114E-02 0.682E+01 -.325E+01 -.749E+03 -.235E+02 0.500E+01 0.777E+03 0.168E+02 -.174E+01 -.273E+02 0.122E-02 0.116E-02 -.293E-02 0.972E+01 0.547E+01 -.108E+04 -.262E+02 0.142E+02 0.111E+04 0.165E+02 -.197E+02 -.273E+02 0.298E-03 -.149E-03 -.697E-02 0.682E+01 -.325E+01 -.749E+03 -.235E+02 0.500E+01 0.777E+03 0.168E+02 -.174E+01 -.273E+02 0.121E-02 0.107E-02 -.287E-02 0.972E+01 0.547E+01 -.108E+04 -.262E+02 0.142E+02 0.111E+04 0.165E+02 -.197E+02 -.273E+02 0.294E-03 -.177E-03 -.701E-02 0.635E+01 0.156E+01 -.810E+03 0.788E+01 0.924E+00 0.838E+03 -.142E+02 -.248E+01 -.279E+02 0.276E-02 -.152E-03 -.369E-02 -.289E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.106E+04 -.368E+02 -.702E+01 -.911E+01 -.358E-03 0.374E-02 -.419E-02 0.635E+01 0.156E+01 -.810E+03 0.788E+01 0.924E+00 0.838E+03 -.142E+02 -.248E+01 -.279E+02 0.276E-02 -.662E-04 -.375E-02 -.289E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.106E+04 -.368E+02 -.702E+01 -.911E+01 -.364E-03 0.376E-02 -.415E-02 -.148E+02 -.435E+02 -.109E+04 0.302E+02 0.527E+02 0.105E+04 -.154E+02 -.918E+01 0.373E+02 0.230E-02 0.116E-02 -.441E-02 0.778E+01 -.544E+01 -.425E+03 -.702E+01 0.167E+02 0.452E+03 -.775E+00 -.113E+02 -.261E+02 0.296E-02 0.127E-02 -.374E-02 -.148E+02 -.435E+02 -.109E+04 0.302E+02 0.527E+02 0.105E+04 -.154E+02 -.918E+01 0.373E+02 0.230E-02 0.119E-02 -.441E-02 0.778E+01 -.544E+01 -.425E+03 -.702E+01 0.167E+02 0.452E+03 -.775E+00 -.113E+02 -.261E+02 0.293E-02 0.144E-02 -.354E-02 0.145E+02 -.431E+02 -.304E+02 -.169E+02 0.485E+02 0.362E+02 0.246E+01 -.539E+01 -.577E+01 0.385E-04 -.294E-04 -.182E-03 0.306E+01 0.160E+02 0.173E+03 -.127E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 -.462E-03 0.536E-03 0.504E-03 0.145E+02 -.431E+02 -.304E+02 -.169E+02 0.485E+02 0.362E+02 0.246E+01 -.539E+01 -.577E+01 0.215E-04 -.100E-03 -.628E-04 0.306E+01 0.160E+02 0.173E+03 -.127E+01 -.190E+02 -.177E+03 -.180E+01 0.302E+01 0.477E+01 0.382E-03 -.634E-03 0.132E-04 -.465E+02 0.329E+02 -.211E+01 0.522E+02 -.378E+02 0.542E+01 -.570E+01 0.490E+01 -.329E+01 0.629E-04 0.380E-04 -.113E-03 0.383E+02 -.221E+02 0.129E+03 -.433E+02 0.271E+02 -.131E+03 0.499E+01 -.497E+01 0.189E+01 -.336E-03 0.679E-03 -.234E-03 -.465E+02 0.329E+02 -.211E+01 0.522E+02 -.378E+02 0.542E+01 -.570E+01 0.490E+01 -.329E+01 0.638E-05 -.151E-03 -.454E-04 0.383E+02 -.221E+02 0.129E+03 -.433E+02 0.271E+02 -.131E+03 0.499E+01 -.497E+01 0.189E+01 0.608E-04 -.456E-03 0.243E-03 0.518E+02 0.494E+02 0.561E+02 -.574E+02 -.546E+02 -.593E+02 0.561E+01 0.521E+01 0.321E+01 -.199E-03 0.538E-04 -.238E-03 -.367E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.114E+03 -.631E+01 -.357E+01 -.646E+00 -.111E-03 -.440E-03 0.403E-03 0.518E+02 0.494E+02 0.561E+02 -.574E+02 -.546E+02 -.593E+02 0.561E+01 0.521E+01 0.321E+01 -.264E-03 0.327E-03 -.264E-03 -.367E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.114E+03 -.631E+01 -.357E+01 -.646E+00 0.600E-03 0.579E-03 -.685E-04 0.342E+02 -.620E+02 0.170E+02 -.377E+02 0.695E+02 -.172E+02 0.339E+01 -.747E+01 0.207E+00 -.145E-04 -.105E-03 -.165E-03 -.116E+02 0.264E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.857E+00 0.585E+01 0.457E+01 -.239E-03 -.984E-03 0.315E-03 0.342E+02 -.620E+02 0.170E+02 -.377E+02 0.695E+02 -.172E+02 0.339E+01 -.747E+01 0.207E+00 -.678E-04 0.378E-04 -.363E-03 -.116E+02 0.264E+02 0.192E+03 0.125E+02 -.323E+02 -.197E+03 -.857E+00 0.585E+01 0.457E+01 0.304E-03 0.668E-03 0.372E-03 -.676E+02 -.843E+01 0.652E+02 0.752E+02 0.843E+01 -.674E+02 -.757E+01 -.107E-01 0.222E+01 -.262E-04 0.347E-04 0.217E-03 -.223E+01 -.277E+01 0.159E+03 -.697E+00 0.329E+01 -.164E+03 0.294E+01 -.509E+00 0.460E+01 -.451E-03 -.327E-04 -.274E-03 -.676E+02 -.843E+01 0.652E+02 0.752E+02 0.843E+01 -.674E+02 -.757E+01 -.107E-01 0.222E+01 -.146E-03 -.215E-03 -.270E-03 -.223E+01 -.277E+01 0.159E+03 -.697E+00 0.329E+01 -.164E+03 0.294E+01 -.509E+00 0.460E+01 0.332E-03 -.215E-04 0.535E-03 0.307E+02 0.329E+02 0.830E+02 -.331E+02 -.374E+02 -.870E+02 0.243E+01 0.438E+01 0.402E+01 -.179E-04 0.915E-04 0.446E-03 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.126E+01 -.381E-04 -.357E-04 -.191E-03 0.307E+02 0.329E+02 0.830E+02 -.331E+02 -.374E+02 -.870E+02 0.243E+01 0.438E+01 0.402E+01 0.266E-04 -.357E-04 -.346E-03 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.126E+01 0.453E-04 0.179E-03 0.948E-04 0.524E+01 -.163E+02 -.448E+02 -.654E+01 0.203E+02 0.395E+02 0.133E+01 -.392E+01 0.531E+01 0.170E-04 0.337E-04 -.584E-03 0.156E+02 0.674E+02 -.155E+03 -.163E+02 -.750E+02 0.153E+03 0.784E+00 0.754E+01 0.187E+01 0.559E-04 0.106E-03 -.839E-03 0.524E+01 -.163E+02 -.448E+02 -.654E+01 0.203E+02 0.395E+02 0.133E+01 -.392E+01 0.531E+01 0.153E-04 0.184E-04 -.559E-03 0.156E+02 0.674E+02 -.155E+03 -.163E+02 -.750E+02 0.153E+03 0.784E+00 0.754E+01 0.187E+01 0.553E-04 0.106E-03 -.849E-03 -.490E+02 0.147E+02 -.974E+02 0.551E+02 -.185E+02 0.958E+02 -.605E+01 0.388E+01 0.165E+01 -.406E-05 0.342E-04 -.603E-03 -.486E+02 -.147E+02 -.140E+03 0.543E+02 0.167E+02 0.136E+03 -.577E+01 -.204E+01 0.370E+01 -.456E-04 -.344E-05 -.824E-03 -.490E+02 0.147E+02 -.974E+02 0.551E+02 -.185E+02 0.958E+02 -.605E+01 0.388E+01 0.165E+01 -.615E-05 0.131E-04 -.596E-03 -.486E+02 -.147E+02 -.140E+03 0.543E+02 0.167E+02 0.136E+03 -.577E+01 -.204E+01 0.370E+01 -.467E-04 -.110E-04 -.832E-03 0.420E+02 0.189E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.554E+01 0.396E+01 0.151E+01 -.116E-04 -.654E-04 -.637E-03 0.718E+02 -.293E+02 -.209E+03 -.791E+02 0.324E+02 0.212E+03 0.729E+01 -.313E+01 -.269E+01 0.149E-03 0.104E-03 -.787E-03 0.420E+02 0.189E+02 -.112E+03 -.475E+02 -.229E+02 0.110E+03 0.554E+01 0.396E+01 0.151E+01 -.123E-04 -.465E-04 -.643E-03 0.718E+02 -.293E+02 -.209E+03 -.791E+02 0.324E+02 0.212E+03 0.729E+01 -.313E+01 -.269E+01 0.149E-03 0.107E-03 -.782E-03 -.345E+01 -.174E+02 -.510E+02 0.456E+01 0.214E+02 0.455E+02 -.112E+01 -.402E+01 0.547E+01 0.119E-03 0.495E-04 -.550E-03 0.612E+01 0.491E+02 -.130E+03 -.785E+01 -.550E+02 0.127E+03 0.169E+01 0.593E+01 0.389E+01 -.713E-04 -.403E-04 -.933E-03 -.345E+01 -.174E+02 -.510E+02 0.456E+01 0.214E+02 0.455E+02 -.112E+01 -.402E+01 0.547E+01 0.116E-03 0.657E-04 -.575E-03 0.612E+01 0.491E+02 -.130E+03 -.785E+01 -.550E+02 0.127E+03 0.169E+01 0.593E+01 0.389E+01 -.721E-04 -.407E-04 -.922E-03 0.630E+02 -.442E+02 -.222E+03 -.693E+02 0.484E+02 0.226E+03 0.624E+01 -.424E+01 -.372E+01 -.648E-04 0.103E-03 -.452E-03 0.383E+02 0.657E+01 -.603E+01 -.449E+02 -.766E+01 0.166E+01 0.657E+01 0.109E+01 0.435E+01 -.285E-04 -.538E-04 -.630E-03 0.630E+02 -.442E+02 -.222E+03 -.693E+02 0.484E+02 0.226E+03 0.624E+01 -.424E+01 -.372E+01 -.653E-04 0.105E-03 -.453E-03 0.383E+02 0.657E+01 -.603E+01 -.449E+02 -.766E+01 0.166E+01 0.657E+01 0.109E+01 0.435E+01 -.375E-04 -.181E-04 -.584E-03 -.348E+02 0.501E+02 -.239E+03 0.383E+02 -.557E+02 0.244E+03 -.347E+01 0.554E+01 -.527E+01 0.170E-03 -.231E-04 -.453E-03 -.323E+02 0.204E+02 -.110E+02 0.386E+02 -.229E+02 0.718E+01 -.629E+01 0.250E+01 0.380E+01 0.451E-04 0.755E-04 -.441E-03 -.348E+02 0.501E+02 -.239E+03 0.383E+02 -.557E+02 0.244E+03 -.347E+01 0.554E+01 -.527E+01 0.170E-03 -.252E-04 -.454E-03 -.323E+02 0.204E+02 -.110E+02 0.386E+02 -.229E+02 0.718E+01 -.629E+01 0.250E+01 0.380E+01 0.448E-04 0.458E-04 -.496E-03 ----------------------------------------------------------------------------------------------- 0.201E+02 0.495E+02 0.104E+03 0.277E-12 -.249E-13 -.530E-12 -.201E+02 -.495E+02 -.103E+03 0.175E-02 0.127E-01 -.606E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14362 -0.10689 15.12480 -0.041110 0.006061 0.013478 3.46161 4.84340 15.12480 -0.041110 0.006061 0.013478 6.91500 9.11649 21.19492 -0.005511 0.015551 -0.024182 3.30977 4.16620 21.19492 -0.005511 0.015551 -0.024182 3.16597 8.14827 18.88736 0.019628 -0.036730 0.011074 3.83884 1.62231 12.60702 -0.001632 -0.014573 0.018427 6.77120 3.19798 18.88736 0.019628 -0.036730 0.011074 0.23361 6.57260 12.60702 -0.001632 -0.014573 0.018427 0.81375 2.39789 18.71978 -0.006694 0.009327 -0.013009 6.37716 7.57091 12.38109 0.003572 -0.002840 -0.015548 4.41899 7.34818 18.71978 -0.006694 0.009327 -0.013009 2.77192 2.62062 12.38109 0.003572 -0.002840 -0.015548 3.23514 8.79649 20.29933 0.000283 0.014118 0.013748 3.85708 0.53384 11.66287 0.007512 -0.015282 -0.019520 6.84037 3.84619 20.29933 0.000283 0.014118 0.013748 0.25185 5.48413 11.66287 0.007512 -0.015282 -0.019520 3.05037 9.19823 17.90318 -0.007277 0.016528 0.000825 3.61043 1.02123 14.04502 0.013696 0.013667 0.001037 6.65561 4.24794 17.90318 -0.007277 0.016528 0.000825 0.00519 5.97153 14.04502 0.013696 0.013667 0.001037 2.01313 7.21000 18.90384 -0.012410 0.021040 0.000144 5.17138 2.33636 12.69743 -0.011791 -0.007902 -0.002402 5.61837 2.25970 18.90384 -0.012410 0.021040 0.000144 1.56615 7.28666 12.69743 -0.011791 -0.007902 -0.002402 1.25662 0.75167 16.42252 0.019105 0.005888 0.018986 5.38886 8.88804 14.30846 -0.004759 -0.018858 -0.005071 4.86186 5.70197 16.42252 0.019105 0.005888 0.018986 1.78363 3.93775 14.30846 -0.004759 -0.018858 -0.005071 2.03210 5.02571 16.80280 0.011726 0.011393 -0.006003 4.86180 4.74490 13.74432 0.010527 -0.013940 -0.018421 5.63734 0.07541 16.80280 0.011726 0.011393 -0.006003 1.25656 9.69520 13.74432 0.010527 -0.013940 -0.018421 0.52882 7.80573 15.84356 0.010602 0.007278 -0.002602 6.62191 1.92815 14.72183 0.009054 -0.005152 -0.001029 4.13406 2.85544 15.84356 0.010602 0.007278 -0.002602 3.01668 6.87844 14.72183 0.009054 -0.005152 -0.001029 1.17295 0.61986 20.57784 0.028372 -0.008291 0.011256 1.31016 7.94470 21.91777 0.015982 -0.010212 0.012769 4.77819 5.57015 20.57784 0.028372 -0.008291 0.011256 4.91540 2.99440 21.91777 0.015982 -0.010212 0.012769 1.69588 5.41557 20.77908 0.021697 -0.006093 0.012915 2.01266 2.73954 22.07224 0.008043 0.008188 0.005141 5.30111 0.46527 20.77908 0.021697 -0.006093 0.012915 5.61789 7.68983 22.07224 0.008043 0.008188 0.005141 3.42527 5.06254 23.14583 0.009268 0.003599 -0.007238 3.24381 3.24844 19.43053 -0.017548 -0.012740 -0.010377 7.03050 0.11224 23.14583 0.009268 0.003599 -0.007238 6.84904 8.19874 19.43053 -0.017548 -0.012740 -0.010377 0.97661 1.37379 17.11946 -0.001937 0.011342 0.002102 5.71136 8.36502 13.47226 -0.008888 0.015417 -0.003335 4.58184 6.32409 17.11946 -0.001937 0.011342 0.002102 2.10612 3.41473 13.47226 -0.008888 0.015417 -0.003335 1.92977 0.17598 16.83798 0.002453 -0.013721 -0.002987 4.70970 9.57461 14.03688 -0.000019 0.002226 -0.006176 5.53500 5.12627 16.83798 0.002453 -0.013721 -0.002987 1.10447 4.62431 14.03688 -0.000019 0.002226 -0.006176 1.35685 4.42914 16.42267 -0.018756 0.010603 0.001248 5.73607 5.22350 13.82861 0.003204 0.002807 0.006437 4.96208 9.37943 16.42267 -0.018756 0.010603 0.001248 2.13084 0.27320 13.82861 0.003204 0.002807 0.006437 1.60963 5.90956 16.76699 -0.004387 0.003070 -0.002900 4.99125 3.95737 13.14541 -0.013620 -0.015863 0.000428 5.21487 0.95927 16.76699 -0.004387 0.003070 -0.002900 1.38601 8.90767 13.14541 -0.013620 -0.015863 0.000428 1.47641 7.80328 15.56094 0.001444 0.004885 0.003472 6.05943 2.04076 13.84317 -0.001889 -0.000227 -0.000679 5.08164 2.85298 15.56094 0.001444 0.004885 0.003472 2.45419 6.99105 13.84317 -0.001889 -0.000227 -0.000679 0.16405 7.10535 15.18504 0.006134 -0.018990 -0.004651 0.23686 2.43661 14.55882 -0.001834 0.004211 -0.002017 3.76928 2.15506 15.18504 0.006134 -0.018990 -0.004651 3.84210 7.38691 14.55882 -0.001834 0.004211 -0.002017 0.98089 1.21044 19.77246 0.016401 0.027134 0.003733 1.21819 6.99067 21.66895 0.005702 -0.016617 0.010559 4.58613 6.16073 19.77246 0.016401 0.027134 0.003733 4.82342 2.04038 21.66895 0.005702 -0.016617 0.010559 1.99060 0.09297 20.34308 0.017121 0.005641 0.000991 2.11804 8.22027 21.38452 -0.025675 -0.015777 0.012792 5.59583 5.04326 20.34308 0.017121 0.005641 0.000991 5.72327 3.26997 21.38452 -0.025675 -0.015777 0.012792 0.89586 4.84441 20.54626 -0.000490 -0.006699 -0.010167 1.16065 3.09512 22.37554 -0.041318 -0.006262 -0.015948 4.50109 -0.10589 20.54626 -0.000490 -0.006699 -0.010167 4.76589 8.04542 22.37554 -0.041318 -0.006262 -0.015948 1.85404 6.00771 19.97088 0.010431 0.016451 0.005610 1.75908 1.93135 21.53364 -0.024422 -0.000802 0.005366 5.45927 1.05741 19.97088 0.010431 0.016451 0.005610 5.36431 6.88165 21.53364 -0.024422 -0.000802 0.005366 2.70428 5.53446 23.59689 -0.000907 -0.013063 -0.007294 2.43385 3.10616 18.88624 -0.005712 0.016231 0.005549 6.30952 0.58416 23.59689 -0.000907 -0.013063 -0.007294 6.03908 8.05646 18.88624 -0.005712 0.016231 0.005549 0.19964 -0.52291 23.77952 -0.006974 0.017566 0.013590 0.43697 7.87745 18.94086 0.013600 -0.009586 -0.010122 3.80488 4.42739 23.77952 -0.006974 0.017566 0.013590 4.04220 2.92716 18.94086 0.013600 -0.009586 -0.010122 ----------------------------------------------------------------------------------- total drift: 0.001171 -0.003589 -0.000591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6024039372 eV energy without entropy= -504.5900939455 energy(sigma->0) = -504.59624894 d Force = 0.7869459E-03[ 0.604E-03, 0.970E-03] d Energy = 0.7853854E-03 0.156E-05 d Force = 0.3709195E+00[ 0.375E+00, 0.367E+00] d Ewald = 0.3709188E+00 0.716E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000785 1 .order -0.000787 -0.000970 -0.000604 (g-gl).g = 0.416E-02 g.g = 0.407E-02 gl.gl = 0.638E-02 g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho = 0.333E-04 gamma = 0.65192 trial = 0.23723 opt step = 0.62894 (harmonic = 0.62894) maximal distance =0.00450737 next E = -504.602904 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2708213E-02 (-0.1098782E+00) number of electron 319.9999983 magnetization augmentation part 24.2894123 magnetization free energy = -0.499350898600E+03 energy without entropy= -0.499338872103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2178534E-02 (-0.2374039E-02) number of electron 319.9999983 magnetization augmentation part 24.2863564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 0.9353 free energy = -0.499353077135E+03 energy without entropy= -0.499339919317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1129832E-03 (-0.5958713E-04) number of electron 319.9999983 magnetization augmentation part 24.2968203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 0.9740 0.4560 free energy = -0.499353190118E+03 energy without entropy= -0.499343681242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1953708E-03 (-0.3638710E-04) number of electron 319.9999983 magnetization augmentation part 24.2844946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 1.9104 1.0147 0.2379 free energy = -0.499352994747E+03 energy without entropy= -0.499339167040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1044064E-03 (-0.2028407E-04) number of electron 319.9999983 magnetization augmentation part 24.2902851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.2734 1.0383 1.0383 0.2350 free energy = -0.499352890341E+03 energy without entropy= -0.499340908436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1884255E-05 (-0.5385625E-05) number of electron 319.9999983 magnetization augmentation part 24.2902851 magnetization free energy = -0.499352892225E+03 energy without entropy= -0.499340528446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5336 2 -41.5336 3 -44.5173 4 -44.5173 5 -99.8555 6 -95.9920 7 -99.8555 8 -95.9923 9 -79.6445 10 -75.6885 11 -79.6445 12 -75.6879 13 -79.8659 14 -75.2753 15 -79.8659 16 -75.2761 17 -79.1830 18 -76.1360 19 -79.1830 20 -76.1361 21 -79.5326 22 -75.9260 23 -79.5326 24 -75.9265 25 -78.3677 26 -77.0378 27 -78.3677 28 -77.0378 29 -78.5668 30 -76.5358 31 -78.5668 32 -76.5358 33 -77.5103 34 -77.3456 35 -77.5103 36 -77.3456 37 -80.5872 38 -80.5668 39 -80.5872 40 -80.5668 41 -80.4569 42 -80.8371 43 -80.4569 44 -80.8371 45 -81.7260 46 -79.7986 47 -81.7260 48 -79.7986 49 -42.2914 50 -39.4818 51 -42.2914 52 -39.4817 53 -42.1082 54 -40.2494 55 -42.1082 56 -40.2494 57 -42.3276 58 -39.7709 59 -42.3276 60 -39.7709 61 -42.2684 62 -39.7189 63 -42.2684 64 -39.7190 65 -41.2188 66 -39.6310 67 -41.2188 68 -39.6311 69 -40.1738 70 -41.0949 71 -40.1738 72 -41.0950 73 -43.3904 74 -44.1047 75 -43.3904 76 -44.1047 77 -43.8638 78 -43.7545 79 -43.8638 80 -43.7545 81 -43.5060 82 -44.9418 83 -43.5060 84 -44.9418 85 -43.3825 86 -43.8428 87 -43.3825 88 -43.8428 89 -45.6049 90 -43.1744 91 -45.6049 92 -43.1744 93 -45.4762 94 -43.0769 95 -45.4762 96 -43.0769 E-fermi : -1.8135 XC(G=0): -4.3234 alpha+bet : -3.1374 Fermi energy: -1.8134827454 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2932 2.00000 2 -28.2759 2.00000 3 -26.4048 2.00000 4 -26.3978 2.00000 5 -25.6338 2.00000 6 -25.5950 2.00000 7 -25.3620 2.00000 8 -25.3366 2.00000 9 -25.2263 2.00000 10 -25.0718 2.00000 11 -24.9166 2.00000 12 -24.9077 2.00000 13 -24.4646 2.00000 14 -24.4612 2.00000 15 -24.4108 2.00000 16 -24.3902 2.00000 17 -24.1345 2.00000 18 -24.1342 2.00000 19 -24.1106 2.00000 20 -24.1006 2.00000 21 -23.9465 2.00000 22 -23.8292 2.00000 23 -23.3252 2.00000 24 -23.3101 2.00000 25 -23.1165 2.00000 26 -23.1040 2.00000 27 -22.1772 2.00000 28 -22.1736 2.00000 29 -21.8230 2.00000 30 -21.8216 2.00000 31 -21.5725 2.00000 32 -21.4868 2.00000 33 -21.2201 2.00000 34 -21.1234 2.00000 35 -20.3288 2.00000 36 -20.2793 2.00000 37 -20.2611 2.00000 38 -20.2282 2.00000 39 -20.0869 2.00000 40 -20.0070 2.00000 41 -14.6402 2.00000 42 -14.3150 2.00000 43 -14.2983 2.00000 44 -14.2097 2.00000 45 -13.6540 2.00000 46 -13.4961 2.00000 47 -13.2917 2.00000 48 -13.2259 2.00000 49 -13.1491 2.00000 50 -12.8113 2.00000 51 -12.7820 2.00000 52 -12.6555 2.00000 53 -12.5578 2.00000 54 -12.4950 2.00000 55 -11.8732 2.00000 56 -11.7090 2.00000 57 -11.5414 2.00000 58 -11.4468 2.00000 59 -11.3919 2.00000 60 -11.3228 2.00000 61 -11.2707 2.00000 62 -11.1142 2.00000 63 -11.0356 2.00000 64 -10.9806 2.00000 65 -10.8138 2.00000 66 -10.7703 2.00000 67 -10.6089 2.00000 68 -10.5846 2.00000 69 -10.4391 2.00000 70 -10.3425 2.00000 71 -10.2097 2.00000 72 -10.0664 2.00000 73 -10.0154 2.00000 74 -9.9738 2.00000 75 -9.9433 2.00000 76 -9.9114 2.00000 77 -9.8669 2.00000 78 -9.7540 2.00000 79 -9.6574 2.00000 80 -9.5888 2.00000 81 -9.5778 2.00000 82 -9.5024 2.00000 83 -9.4372 2.00000 84 -9.3969 2.00000 85 -9.1463 2.00000 86 -8.6873 2.00000 87 -8.6598 2.00000 88 -8.5083 2.00000 89 -8.4882 2.00000 90 -8.3805 2.00000 91 -8.3138 2.00000 92 -8.2841 2.00000 93 -8.2326 2.00000 94 -8.1890 2.00000 95 -8.1317 2.00000 96 -8.1159 2.00000 97 -7.9861 2.00000 98 -7.9701 2.00000 99 -7.8854 2.00000 100 -7.8152 2.00000 101 -7.7744 2.00000 102 -7.7537 2.00000 103 -7.7226 2.00000 104 -7.7111 2.00000 105 -7.6555 2.00000 106 -7.6423 2.00000 107 -7.6271 2.00000 108 -7.5651 2.00000 109 -7.5435 2.00000 110 -7.5044 2.00000 111 -7.4930 2.00000 112 -7.4422 2.00000 113 -7.4259 2.00000 114 -7.2277 2.00000 115 -7.0956 2.00000 116 -6.9387 2.00000 117 -6.7626 2.00000 118 -6.7311 2.00000 119 -6.6990 2.00000 120 -6.6725 2.00000 121 -6.6270 2.00000 122 -6.5916 2.00000 123 -6.5037 2.00000 124 -6.4183 2.00000 125 -6.2537 2.00000 126 -6.0978 2.00000 127 -6.0077 2.00000 128 -5.9838 2.00000 129 -5.9111 2.00000 130 -5.9103 2.00000 131 -5.8619 2.00000 132 -5.7878 2.00000 133 -5.3856 2.00000 134 -5.3171 2.00000 135 -5.2468 2.00000 136 -5.1969 2.00000 137 -5.0092 2.00000 138 -4.9525 2.00000 139 -4.8594 2.00000 140 -4.7230 2.00000 141 -4.5293 2.00000 142 -4.4410 2.00000 143 -4.3910 2.00000 144 -4.2825 2.00000 145 -4.2149 2.00000 146 -4.1500 2.00000 147 -3.9108 2.00000 148 -3.8848 2.00000 149 -3.7616 2.00000 150 -3.7585 2.00000 151 -3.6615 2.00000 152 -3.6510 2.00000 153 -3.4585 2.00000 154 -3.3822 2.00000 155 -2.4562 2.00000 156 -2.3827 2.00000 157 -2.1909 2.00000 158 -2.0996 2.00000 159 -1.8962 1.98075 160 -1.8638 1.84552 161 -1.7959 0.61982 162 -0.5784 0.00000 163 -0.0584 0.00000 164 -0.0403 0.00000 165 0.6347 0.00000 166 1.0181 0.00000 167 1.4594 0.00000 168 1.5651 0.00000 169 1.7574 0.00000 170 1.8635 0.00000 171 2.0450 0.00000 172 2.1739 0.00000 173 2.4438 0.00000 174 2.4732 0.00000 175 2.6569 0.00000 176 2.6964 0.00000 177 2.8167 0.00000 178 2.9039 0.00000 179 2.9638 0.00000 180 3.0681 0.00000 181 3.0799 0.00000 182 3.1837 0.00000 183 3.1934 0.00000 184 3.3032 0.00000 185 3.3673 0.00000 186 3.4844 0.00000 187 3.5211 0.00000 188 3.6266 0.00000 189 3.6492 0.00000 190 3.7817 0.00000 191 3.8142 0.00000 192 4.0098 0.00000 193 4.0423 0.00000 194 4.1549 0.00000 195 4.1874 0.00000 196 4.2433 0.00000 197 4.3254 0.00000 198 4.3497 0.00000 199 4.4995 0.00000 200 4.5711 0.00000 201 4.5945 0.00000 202 4.7270 0.00000 203 4.9246 0.00000 204 4.9286 0.00000 205 4.9973 0.00000 206 5.0548 0.00000 207 5.1276 0.00000 208 5.2386 0.00000 209 5.3194 0.00000 210 5.3407 0.00000 211 5.4006 0.00000 212 5.4195 0.00000 213 5.4667 0.00000 214 5.6159 0.00000 215 5.6233 0.00000 216 5.6486 0.00000 217 5.7117 0.00000 218 5.7216 0.00000 219 5.7808 0.00000 220 5.8732 0.00000 221 5.8899 0.00000 222 5.9400 0.00000 223 5.9829 0.00000 224 6.0502 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2867 2.00000 2 -28.2780 2.00000 3 -26.4029 2.00000 4 -26.3994 2.00000 5 -25.6245 2.00000 6 -25.6051 2.00000 7 -25.3575 2.00000 8 -25.3453 2.00000 9 -25.1893 2.00000 10 -25.1077 2.00000 11 -24.9294 2.00000 12 -24.9264 2.00000 13 -24.5178 2.00000 14 -24.5087 2.00000 15 -24.4049 2.00000 16 -24.3946 2.00000 17 -24.1835 2.00000 18 -24.1755 2.00000 19 -24.0184 2.00000 20 -23.9913 2.00000 21 -23.9027 2.00000 22 -23.8289 2.00000 23 -23.3252 2.00000 24 -23.3176 2.00000 25 -23.1115 2.00000 26 -23.1050 2.00000 27 -22.1738 2.00000 28 -22.1717 2.00000 29 -21.8481 2.00000 30 -21.8470 2.00000 31 -21.5307 2.00000 32 -21.4867 2.00000 33 -21.1911 2.00000 34 -21.1456 2.00000 35 -20.3129 2.00000 36 -20.2832 2.00000 37 -20.2650 2.00000 38 -20.2537 2.00000 39 -20.0604 2.00000 40 -20.0205 2.00000 41 -14.6185 2.00000 42 -14.4351 2.00000 43 -14.3089 2.00000 44 -14.3020 2.00000 45 -13.6462 2.00000 46 -13.5543 2.00000 47 -13.2942 2.00000 48 -13.2440 2.00000 49 -12.9762 2.00000 50 -12.9659 2.00000 51 -12.8849 2.00000 52 -12.7702 2.00000 53 -12.4985 2.00000 54 -12.3422 2.00000 55 -11.8261 2.00000 56 -11.7840 2.00000 57 -11.4741 2.00000 58 -11.4398 2.00000 59 -11.2431 2.00000 60 -11.2095 2.00000 61 -11.1509 2.00000 62 -11.0873 2.00000 63 -10.9926 2.00000 64 -10.9370 2.00000 65 -10.8075 2.00000 66 -10.7124 2.00000 67 -10.6657 2.00000 68 -10.5970 2.00000 69 -10.4761 2.00000 70 -10.4153 2.00000 71 -10.1455 2.00000 72 -10.0354 2.00000 73 -9.9990 2.00000 74 -9.9624 2.00000 75 -9.9388 2.00000 76 -9.9002 2.00000 77 -9.8019 2.00000 78 -9.7804 2.00000 79 -9.7191 2.00000 80 -9.6761 2.00000 81 -9.5411 2.00000 82 -9.4617 2.00000 83 -9.4486 2.00000 84 -9.3626 2.00000 85 -9.1076 2.00000 86 -8.8220 2.00000 87 -8.6499 2.00000 88 -8.5311 2.00000 89 -8.4844 2.00000 90 -8.4023 2.00000 91 -8.3381 2.00000 92 -8.3170 2.00000 93 -8.1894 2.00000 94 -8.1734 2.00000 95 -8.0862 2.00000 96 -8.0682 2.00000 97 -7.9590 2.00000 98 -7.9490 2.00000 99 -7.9447 2.00000 100 -7.9107 2.00000 101 -7.8453 2.00000 102 -7.8180 2.00000 103 -7.7611 2.00000 104 -7.7273 2.00000 105 -7.6953 2.00000 106 -7.6070 2.00000 107 -7.6049 2.00000 108 -7.5492 2.00000 109 -7.5334 2.00000 110 -7.5201 2.00000 111 -7.4613 2.00000 112 -7.4568 2.00000 113 -7.3853 2.00000 114 -7.3376 2.00000 115 -7.0090 2.00000 116 -6.9772 2.00000 117 -6.7652 2.00000 118 -6.7450 2.00000 119 -6.6769 2.00000 120 -6.6433 2.00000 121 -6.6424 2.00000 122 -6.6122 2.00000 123 -6.3789 2.00000 124 -6.3735 2.00000 125 -6.2234 2.00000 126 -6.1387 2.00000 127 -6.1093 2.00000 128 -6.0624 2.00000 129 -5.9107 2.00000 130 -5.9042 2.00000 131 -5.8905 2.00000 132 -5.8842 2.00000 133 -5.4207 2.00000 134 -5.3703 2.00000 135 -5.2263 2.00000 136 -5.1861 2.00000 137 -4.9912 2.00000 138 -4.9677 2.00000 139 -4.8474 2.00000 140 -4.7826 2.00000 141 -4.5013 2.00000 142 -4.4684 2.00000 143 -4.3320 2.00000 144 -4.2827 2.00000 145 -4.2236 2.00000 146 -4.2110 2.00000 147 -3.9066 2.00000 148 -3.9050 2.00000 149 -3.7507 2.00000 150 -3.7372 2.00000 151 -3.6702 2.00000 152 -3.6695 2.00000 153 -3.4296 2.00000 154 -3.3903 2.00000 155 -2.4285 2.00000 156 -2.3928 2.00000 157 -2.1644 2.00000 158 -2.1196 2.00000 159 -1.8946 1.97820 160 -1.8786 1.93430 161 -1.4545 0.00000 162 -0.7055 0.00000 163 -0.0160 0.00000 164 0.2322 0.00000 165 0.4347 0.00000 166 0.9200 0.00000 167 1.1370 0.00000 168 1.5192 0.00000 169 1.5982 0.00000 170 1.8353 0.00000 171 2.1504 0.00000 172 2.3306 0.00000 173 2.4121 0.00000 174 2.5244 0.00000 175 2.6539 0.00000 176 2.7303 0.00000 177 2.8151 0.00000 178 2.9070 0.00000 179 3.1049 0.00000 180 3.1544 0.00000 181 3.2442 0.00000 182 3.3072 0.00000 183 3.3230 0.00000 184 3.3443 0.00000 185 3.3757 0.00000 186 3.4066 0.00000 187 3.5283 0.00000 188 3.6616 0.00000 189 3.7876 0.00000 190 3.8449 0.00000 191 3.8457 0.00000 192 3.9224 0.00000 193 4.0463 0.00000 194 4.1141 0.00000 195 4.1322 0.00000 196 4.3543 0.00000 197 4.4683 0.00000 198 4.4925 0.00000 199 4.5402 0.00000 200 4.6072 0.00000 201 4.6573 0.00000 202 4.7556 0.00000 203 4.8102 0.00000 204 4.8365 0.00000 205 4.8615 0.00000 206 5.0262 0.00000 207 5.0418 0.00000 208 5.1625 0.00000 209 5.1718 0.00000 210 5.2895 0.00000 211 5.3981 0.00000 212 5.4026 0.00000 213 5.4641 0.00000 214 5.4953 0.00000 215 5.5788 0.00000 216 5.5798 0.00000 217 5.6790 0.00000 218 5.8099 0.00000 219 5.8142 0.00000 220 5.8451 0.00000 221 5.9123 0.00000 222 5.9279 0.00000 223 5.9961 0.00000 224 6.1004 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2846 2.00000 2 -28.2846 2.00000 3 -26.4013 2.00000 4 -26.4013 2.00000 5 -25.6117 2.00000 6 -25.6117 2.00000 7 -25.3779 2.00000 8 -25.3779 2.00000 9 -25.1010 2.00000 10 -25.1010 2.00000 11 -24.9376 2.00000 12 -24.9376 2.00000 13 -24.4631 2.00000 14 -24.4631 2.00000 15 -24.4008 2.00000 16 -24.4004 2.00000 17 -24.1353 2.00000 18 -24.1353 2.00000 19 -24.1077 2.00000 20 -24.1077 2.00000 21 -23.8805 2.00000 22 -23.8805 2.00000 23 -23.3178 2.00000 24 -23.3178 2.00000 25 -23.1109 2.00000 26 -23.1109 2.00000 27 -22.1756 2.00000 28 -22.1755 2.00000 29 -21.8230 2.00000 30 -21.8230 2.00000 31 -21.5282 2.00000 32 -21.5282 2.00000 33 -21.1757 2.00000 34 -21.1757 2.00000 35 -20.3001 2.00000 36 -20.2996 2.00000 37 -20.2445 2.00000 38 -20.2440 2.00000 39 -20.0481 2.00000 40 -20.0480 2.00000 41 -14.4817 2.00000 42 -14.4817 2.00000 43 -14.3060 2.00000 44 -14.3060 2.00000 45 -13.3936 2.00000 46 -13.3936 2.00000 47 -13.3356 2.00000 48 -13.3356 2.00000 49 -13.0335 2.00000 50 -13.0335 2.00000 51 -12.7172 2.00000 52 -12.7172 2.00000 53 -12.5876 2.00000 54 -12.5876 2.00000 55 -11.6829 2.00000 56 -11.6829 2.00000 57 -11.5169 2.00000 58 -11.5169 2.00000 59 -11.3318 2.00000 60 -11.3318 2.00000 61 -11.2159 2.00000 62 -11.2159 2.00000 63 -10.9996 2.00000 64 -10.9996 2.00000 65 -10.7614 2.00000 66 -10.7612 2.00000 67 -10.6203 2.00000 68 -10.6203 2.00000 69 -10.5442 2.00000 70 -10.5442 2.00000 71 -10.0938 2.00000 72 -10.0938 2.00000 73 -9.9913 2.00000 74 -9.9913 2.00000 75 -9.8879 2.00000 76 -9.8879 2.00000 77 -9.6799 2.00000 78 -9.6799 2.00000 79 -9.6438 2.00000 80 -9.6438 2.00000 81 -9.5814 2.00000 82 -9.5814 2.00000 83 -9.4730 2.00000 84 -9.4730 2.00000 85 -8.9596 2.00000 86 -8.9595 2.00000 87 -8.5396 2.00000 88 -8.5396 2.00000 89 -8.4199 2.00000 90 -8.4199 2.00000 91 -8.2980 2.00000 92 -8.2980 2.00000 93 -8.2516 2.00000 94 -8.2516 2.00000 95 -8.0839 2.00000 96 -8.0838 2.00000 97 -7.9642 2.00000 98 -7.9642 2.00000 99 -7.8511 2.00000 100 -7.8511 2.00000 101 -7.8057 2.00000 102 -7.8057 2.00000 103 -7.6544 2.00000 104 -7.6544 2.00000 105 -7.6239 2.00000 106 -7.6239 2.00000 107 -7.5484 2.00000 108 -7.5483 2.00000 109 -7.5398 2.00000 110 -7.5397 2.00000 111 -7.5216 2.00000 112 -7.5215 2.00000 113 -7.3444 2.00000 114 -7.3443 2.00000 115 -7.0690 2.00000 116 -7.0689 2.00000 117 -6.8209 2.00000 118 -6.8208 2.00000 119 -6.6436 2.00000 120 -6.6436 2.00000 121 -6.6082 2.00000 122 -6.6080 2.00000 123 -6.4218 2.00000 124 -6.4216 2.00000 125 -6.1116 2.00000 126 -6.1116 2.00000 127 -6.0403 2.00000 128 -6.0403 2.00000 129 -5.9192 2.00000 130 -5.9192 2.00000 131 -5.8261 2.00000 132 -5.8261 2.00000 133 -5.3328 2.00000 134 -5.3328 2.00000 135 -5.2294 2.00000 136 -5.2294 2.00000 137 -4.9809 2.00000 138 -4.9809 2.00000 139 -4.7782 2.00000 140 -4.7782 2.00000 141 -4.4762 2.00000 142 -4.4762 2.00000 143 -4.3313 2.00000 144 -4.3312 2.00000 145 -4.2191 2.00000 146 -4.2190 2.00000 147 -3.9005 2.00000 148 -3.9002 2.00000 149 -3.7332 2.00000 150 -3.7328 2.00000 151 -3.6880 2.00000 152 -3.6877 2.00000 153 -3.4144 2.00000 154 -3.4144 2.00000 155 -2.4134 2.00000 156 -2.4131 2.00000 157 -2.1455 2.00000 158 -2.1451 2.00000 159 -1.8839 1.95349 160 -1.8833 1.95183 161 -1.3961 0.00000 162 -1.3961 0.00000 163 0.3028 0.00000 164 0.3028 0.00000 165 1.0892 0.00000 166 1.0892 0.00000 167 1.1417 0.00000 168 1.1417 0.00000 169 1.6581 0.00000 170 1.6581 0.00000 171 1.9806 0.00000 172 1.9806 0.00000 173 2.4421 0.00000 174 2.4421 0.00000 175 2.7512 0.00000 176 2.7512 0.00000 177 2.9379 0.00000 178 2.9379 0.00000 179 3.1212 0.00000 180 3.1212 0.00000 181 3.1970 0.00000 182 3.1970 0.00000 183 3.2873 0.00000 184 3.2873 0.00000 185 3.3898 0.00000 186 3.3898 0.00000 187 3.6202 0.00000 188 3.6202 0.00000 189 3.7032 0.00000 190 3.7032 0.00000 191 3.9675 0.00000 192 3.9675 0.00000 193 4.2231 0.00000 194 4.2231 0.00000 195 4.2890 0.00000 196 4.2890 0.00000 197 4.4131 0.00000 198 4.4132 0.00000 199 4.4671 0.00000 200 4.4671 0.00000 201 4.7099 0.00000 202 4.7100 0.00000 203 4.7939 0.00000 204 4.7939 0.00000 205 4.9433 0.00000 206 4.9433 0.00000 207 5.0343 0.00000 208 5.0343 0.00000 209 5.0961 0.00000 210 5.0962 0.00000 211 5.3099 0.00000 212 5.3099 0.00000 213 5.4367 0.00000 214 5.4368 0.00000 215 5.6375 0.00000 216 5.6376 0.00000 217 5.6884 0.00000 218 5.6885 0.00000 219 5.7397 0.00000 220 5.7397 0.00000 221 5.8891 0.00000 222 5.8891 0.00000 223 5.9175 0.00000 224 5.9175 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2833 2.00000 2 -28.2813 2.00000 3 -26.4016 2.00000 4 -26.4006 2.00000 5 -25.6216 2.00000 6 -25.5983 2.00000 7 -25.3857 2.00000 8 -25.3776 2.00000 9 -25.1080 2.00000 10 -25.0840 2.00000 11 -24.9900 2.00000 12 -24.9124 2.00000 13 -24.5238 2.00000 14 -24.5173 2.00000 15 -24.4002 2.00000 16 -24.3993 2.00000 17 -24.1837 2.00000 18 -24.1750 2.00000 19 -24.0215 2.00000 20 -23.9814 2.00000 21 -23.8960 2.00000 22 -23.8358 2.00000 23 -23.3221 2.00000 24 -23.3204 2.00000 25 -23.1146 2.00000 26 -23.1024 2.00000 27 -22.1729 2.00000 28 -22.1727 2.00000 29 -21.8547 2.00000 30 -21.8443 2.00000 31 -21.5229 2.00000 32 -21.4836 2.00000 33 -21.2018 2.00000 34 -21.1418 2.00000 35 -20.3146 2.00000 36 -20.2856 2.00000 37 -20.2583 2.00000 38 -20.2568 2.00000 39 -20.0624 2.00000 40 -20.0179 2.00000 41 -14.5720 2.00000 42 -14.5177 2.00000 43 -14.3107 2.00000 44 -14.3009 2.00000 45 -13.5636 2.00000 46 -13.4227 2.00000 47 -13.3222 2.00000 48 -13.2814 2.00000 49 -13.0711 2.00000 50 -13.0363 2.00000 51 -12.8593 2.00000 52 -12.7918 2.00000 53 -12.5347 2.00000 54 -12.3600 2.00000 55 -11.7026 2.00000 56 -11.6217 2.00000 57 -11.5156 2.00000 58 -11.5130 2.00000 59 -11.3125 2.00000 60 -11.2094 2.00000 61 -11.1486 2.00000 62 -11.0787 2.00000 63 -10.9735 2.00000 64 -10.9377 2.00000 65 -10.7977 2.00000 66 -10.7347 2.00000 67 -10.7036 2.00000 68 -10.6099 2.00000 69 -10.4873 2.00000 70 -10.4483 2.00000 71 -10.0691 2.00000 72 -10.0315 2.00000 73 -9.9793 2.00000 74 -9.9466 2.00000 75 -9.9244 2.00000 76 -9.9172 2.00000 77 -9.8119 2.00000 78 -9.7318 2.00000 79 -9.7043 2.00000 80 -9.6065 2.00000 81 -9.5967 2.00000 82 -9.5038 2.00000 83 -9.4489 2.00000 84 -9.3919 2.00000 85 -9.0364 2.00000 86 -9.0167 2.00000 87 -8.6382 2.00000 88 -8.5168 2.00000 89 -8.4472 2.00000 90 -8.4347 2.00000 91 -8.3966 2.00000 92 -8.3016 2.00000 93 -8.1791 2.00000 94 -8.1388 2.00000 95 -8.1231 2.00000 96 -8.0315 2.00000 97 -7.9793 2.00000 98 -7.9508 2.00000 99 -7.9307 2.00000 100 -7.9203 2.00000 101 -7.8171 2.00000 102 -7.7796 2.00000 103 -7.7113 2.00000 104 -7.6903 2.00000 105 -7.6556 2.00000 106 -7.6234 2.00000 107 -7.5722 2.00000 108 -7.5426 2.00000 109 -7.5221 2.00000 110 -7.5055 2.00000 111 -7.4719 2.00000 112 -7.4490 2.00000 113 -7.3989 2.00000 114 -7.3281 2.00000 115 -7.1207 2.00000 116 -7.0436 2.00000 117 -6.8677 2.00000 118 -6.7547 2.00000 119 -6.6512 2.00000 120 -6.6385 2.00000 121 -6.6187 2.00000 122 -6.5486 2.00000 123 -6.4442 2.00000 124 -6.2629 2.00000 125 -6.1980 2.00000 126 -6.1557 2.00000 127 -6.1310 2.00000 128 -6.1012 2.00000 129 -5.9229 2.00000 130 -5.9144 2.00000 131 -5.8866 2.00000 132 -5.8669 2.00000 133 -5.4495 2.00000 134 -5.3336 2.00000 135 -5.2078 2.00000 136 -5.1719 2.00000 137 -4.9763 2.00000 138 -4.9630 2.00000 139 -4.8505 2.00000 140 -4.8114 2.00000 141 -4.5162 2.00000 142 -4.4412 2.00000 143 -4.3528 2.00000 144 -4.2916 2.00000 145 -4.2178 2.00000 146 -4.1973 2.00000 147 -3.9134 2.00000 148 -3.8944 2.00000 149 -3.7734 2.00000 150 -3.7189 2.00000 151 -3.6954 2.00000 152 -3.6672 2.00000 153 -3.4147 2.00000 154 -3.3913 2.00000 155 -2.4477 2.00000 156 -2.3838 2.00000 157 -2.1656 2.00000 158 -2.1112 2.00000 159 -1.8868 1.96178 160 -1.8828 1.95002 161 -1.1519 0.00000 162 -1.0872 0.00000 163 -0.1357 0.00000 164 0.0417 0.00000 165 0.7705 0.00000 166 0.9934 0.00000 167 1.3397 0.00000 168 1.5847 0.00000 169 1.7859 0.00000 170 1.8880 0.00000 171 2.0209 0.00000 172 2.0721 0.00000 173 2.5119 0.00000 174 2.5288 0.00000 175 2.5974 0.00000 176 2.7493 0.00000 177 2.8072 0.00000 178 2.8594 0.00000 179 3.0218 0.00000 180 3.0581 0.00000 181 3.2095 0.00000 182 3.2520 0.00000 183 3.2928 0.00000 184 3.3511 0.00000 185 3.4022 0.00000 186 3.4074 0.00000 187 3.5871 0.00000 188 3.6152 0.00000 189 3.6829 0.00000 190 3.7368 0.00000 191 3.8500 0.00000 192 3.8514 0.00000 193 4.0776 0.00000 194 4.1944 0.00000 195 4.2906 0.00000 196 4.2935 0.00000 197 4.4215 0.00000 198 4.4844 0.00000 199 4.5665 0.00000 200 4.5873 0.00000 201 4.6847 0.00000 202 4.8054 0.00000 203 4.8315 0.00000 204 4.9261 0.00000 205 4.9845 0.00000 206 4.9895 0.00000 207 5.0397 0.00000 208 5.1330 0.00000 209 5.2466 0.00000 210 5.2736 0.00000 211 5.3663 0.00000 212 5.3784 0.00000 213 5.5023 0.00000 214 5.5037 0.00000 215 5.5560 0.00000 216 5.6101 0.00000 217 5.6458 0.00000 218 5.6785 0.00000 219 5.7618 0.00000 220 5.8293 0.00000 221 5.8342 0.00000 222 5.9033 0.00000 223 5.9684 0.00000 224 5.9767 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.958 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.001 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.350 -0.001 -0.004 10.351 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.352 0.002 -0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.350 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.002 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.902 -0.042 0.005 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.009 0.001 0.010 -0.019 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.019 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289280 Edisp (eV): -5.25001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78931.94753 79133.51813-85660.03534 -311.44989 542.41627 117.51230 Hartree 83737.02486 83995.26222-78045.07810 -123.01690 254.08632 92.54004 E(xc) -1470.20246 -1470.37944 -1473.09608 -0.98663 1.55438 0.20217 Local ************************159359.55713 386.36529 -725.68142 -211.54214 n-local -843.88677 -837.52782 -853.27438 -2.16608 1.86349 0.65333 augment 206.62789 210.57215 218.79711 3.09020 -4.68563 0.21527 Kinetic 6061.46811 6104.32982 6243.78889 48.30215 -69.27514 0.58175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69571 -6.70856 -5.85932 0.03091 0.13397 -0.07664 ------------------------------------------------------------------------------------- Total 3.00838 -2.42786 -2.46144 0.16904 0.41224 0.08609 in kB 2.59684 -2.09574 -2.12472 0.14591 0.35585 0.07431 external pressure = -0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.372E+01 -.655E+00 0.148E+03 -.289E+01 0.869E+00 -.149E+03 -.878E+00 -.214E+00 0.137E+01 -.143E-03 0.550E-03 -.261E-02 0.372E+01 -.653E+00 0.148E+03 -.289E+01 0.869E+00 -.149E+03 -.878E+00 -.214E+00 0.137E+01 0.149E-03 -.102E-02 -.271E-02 0.329E+01 -.264E+01 -.279E+03 -.348E+01 0.206E+01 0.278E+03 0.189E+00 0.606E+00 0.125E+01 0.970E-04 0.431E-04 -.531E-02 0.329E+01 -.264E+01 -.279E+03 -.348E+01 0.206E+01 0.278E+03 0.189E+00 0.606E+00 0.125E+01 0.992E-04 0.109E-04 -.533E-02 -.633E+01 -.119E+02 -.289E+03 0.504E+01 0.134E+02 0.284E+03 0.128E+01 -.150E+01 0.545E+01 0.189E-03 -.172E-03 -.126E-01 0.373E+01 0.489E+01 0.994E+03 -.521E+01 -.749E+01 -.100E+04 0.150E+01 0.255E+01 0.622E+01 -.318E-03 -.139E-02 -.465E-02 -.633E+01 -.119E+02 -.289E+03 0.504E+01 0.134E+02 0.284E+03 0.128E+01 -.150E+01 0.545E+01 0.141E-03 -.435E-03 -.129E-01 0.373E+01 0.489E+01 0.994E+03 -.521E+01 -.749E+01 -.100E+04 0.150E+01 0.255E+01 0.622E+01 -.110E-02 -.111E-02 0.575E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.354E+02 0.208E+02 0.862E+01 0.307E-02 0.138E-02 -.116E-01 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.322E+02 -.284E+02 0.157E+02 -.384E-03 -.637E-02 0.266E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.354E+02 0.208E+02 0.862E+01 0.304E-02 0.145E-02 -.112E-01 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.322E+02 -.284E+02 0.157E+02 0.595E-02 -.160E-01 0.218E-02 -.333E+02 -.100E+03 -.831E+03 0.369E+02 0.113E+03 0.863E+03 -.362E+01 -.128E+02 -.315E+02 0.676E-03 0.185E-02 -.858E-02 -.485E+01 0.224E+03 0.127E+04 0.561E+01 -.264E+03 -.131E+04 -.740E+00 0.399E+02 0.360E+02 -.155E-03 0.614E-02 0.172E-01 -.333E+02 -.100E+03 -.831E+03 0.369E+02 0.113E+03 0.863E+03 -.362E+01 -.128E+02 -.315E+02 0.669E-03 0.170E-02 -.864E-02 -.485E+01 0.224E+03 0.127E+04 0.561E+01 -.264E+03 -.131E+04 -.740E+00 0.399E+02 0.360E+02 -.156E-03 -.441E-02 0.135E-01 0.731E+01 -.186E+03 0.770E+02 -.912E+01 0.223E+03 -.111E+03 0.182E+01 -.368E+02 0.345E+02 -.132E-02 0.895E-02 -.107E-01 0.554E+02 0.108E+03 0.495E+03 -.606E+02 -.122E+03 -.465E+03 0.522E+01 0.138E+02 -.298E+02 -.223E-03 0.549E-02 -.179E-01 0.731E+01 -.186E+03 0.770E+02 -.912E+01 0.223E+03 -.111E+03 0.182E+01 -.368E+02 0.345E+02 -.144E-02 0.817E-02 -.108E-01 0.554E+02 0.108E+03 0.495E+03 -.606E+02 -.122E+03 -.465E+03 0.522E+01 0.138E+02 -.298E+02 -.211E-02 -.345E-03 -.669E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.520E+01 0.702E-04 -.773E-03 -.113E-01 -.242E+03 -.962E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.103E-01 -.828E-02 0.168E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.520E+01 0.576E-06 -.808E-03 -.118E-01 -.242E+03 -.962E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.324E-02 -.199E-02 0.412E-02 -.185E+02 -.227E+02 0.224E+03 0.961E+01 0.241E+02 -.262E+03 0.886E+01 -.134E+01 0.386E+02 -.455E-03 -.310E-02 -.585E-02 0.230E+02 0.360E+02 0.585E+03 -.155E+02 -.468E+02 -.559E+03 -.749E+01 0.108E+02 -.264E+02 -.426E-02 0.136E-02 -.111E-01 -.185E+02 -.227E+02 0.224E+03 0.961E+01 0.241E+02 -.262E+03 0.886E+01 -.134E+01 0.386E+02 -.840E-03 -.470E-02 -.498E-02 0.230E+02 0.360E+02 0.585E+03 -.155E+02 -.468E+02 -.559E+03 -.749E+01 0.108E+02 -.264E+02 -.319E-03 -.641E-02 -.124E-01 -.337E+02 0.291E+02 0.657E+02 0.711E+02 -.393E+02 -.466E+02 -.373E+02 0.102E+02 -.192E+02 -.576E-02 0.924E-02 -.130E-01 0.522E+02 -.559E+02 0.774E+03 -.775E+02 0.664E+02 -.766E+03 0.253E+02 -.105E+02 -.805E+01 0.170E-02 -.919E-02 -.146E-02 -.337E+02 0.291E+02 0.657E+02 0.711E+02 -.393E+02 -.466E+02 -.373E+02 0.102E+02 -.192E+02 -.619E-02 0.109E-01 -.135E-01 0.522E+02 -.559E+02 0.774E+03 -.775E+02 0.664E+02 -.766E+03 0.253E+02 -.105E+02 -.805E+01 0.498E-02 0.149E-02 -.211E-02 0.486E+02 -.250E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.147E+02 -.286E+02 -.393E-02 -.285E-03 -.689E-02 -.534E+02 -.807E+01 0.507E+03 0.385E+02 -.691E+01 -.482E+03 0.150E+02 0.150E+02 -.249E+02 -.270E-02 0.955E-03 -.146E-01 0.486E+02 -.250E+02 0.185E+03 -.691E+02 0.397E+02 -.157E+03 0.206E+02 -.147E+02 -.286E+02 -.390E-02 -.164E-02 -.109E-01 -.534E+02 -.807E+01 0.507E+03 0.385E+02 -.691E+01 -.482E+03 0.150E+02 0.150E+02 -.249E+02 0.867E-04 0.392E-03 -.101E-01 0.674E+01 -.320E+01 -.749E+03 -.235E+02 0.497E+01 0.777E+03 0.168E+02 -.177E+01 -.273E+02 0.212E-02 0.195E-02 -.138E-01 0.998E+01 0.559E+01 -.108E+04 -.265E+02 0.140E+02 0.111E+04 0.166E+02 -.196E+02 -.273E+02 0.300E-03 0.148E-03 -.199E-01 0.674E+01 -.320E+01 -.749E+03 -.235E+02 0.497E+01 0.777E+03 0.168E+02 -.177E+01 -.273E+02 0.211E-02 0.183E-02 -.137E-01 0.998E+01 0.559E+01 -.108E+04 -.265E+02 0.140E+02 0.111E+04 0.166E+02 -.196E+02 -.273E+02 0.293E-03 0.115E-03 -.199E-01 0.637E+01 0.148E+01 -.810E+03 0.782E+01 0.101E+01 0.838E+03 -.142E+02 -.247E+01 -.279E+02 0.509E-02 -.304E-03 -.154E-01 -.290E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.107E+04 -.367E+02 -.702E+01 -.926E+01 0.779E-04 0.680E-02 -.138E-01 0.637E+01 0.148E+01 -.810E+03 0.782E+01 0.101E+01 0.838E+03 -.142E+02 -.247E+01 -.279E+02 0.508E-02 -.193E-03 -.155E-01 -.290E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.107E+04 -.367E+02 -.702E+01 -.926E+01 0.688E-04 0.681E-02 -.138E-01 -.151E+02 -.436E+02 -.109E+04 0.308E+02 0.529E+02 0.105E+04 -.156E+02 -.928E+01 0.373E+02 0.602E-02 0.238E-02 -.128E-01 0.778E+01 -.564E+01 -.425E+03 -.701E+01 0.171E+02 0.451E+03 -.809E+00 -.115E+02 -.261E+02 0.534E-02 0.233E-02 -.156E-01 -.151E+02 -.436E+02 -.109E+04 0.308E+02 0.529E+02 0.105E+04 -.156E+02 -.928E+01 0.373E+02 0.602E-02 0.241E-02 -.128E-01 0.778E+01 -.564E+01 -.425E+03 -.701E+01 0.171E+02 0.451E+03 -.809E+00 -.115E+02 -.261E+02 0.531E-02 0.252E-02 -.153E-01 0.144E+02 -.430E+02 -.305E+02 -.168E+02 0.484E+02 0.363E+02 0.244E+01 -.539E+01 -.577E+01 0.638E-04 -.548E-05 -.170E-02 0.292E+01 0.159E+02 0.173E+03 -.113E+01 -.189E+02 -.177E+03 -.181E+01 0.302E+01 0.477E+01 -.440E-03 0.609E-03 -.299E-03 0.144E+02 -.430E+02 -.305E+02 -.168E+02 0.484E+02 0.363E+02 0.244E+01 -.539E+01 -.577E+01 0.397E-04 -.111E-03 -.155E-02 0.292E+01 0.159E+02 0.173E+03 -.113E+01 -.189E+02 -.177E+03 -.181E+01 0.302E+01 0.477E+01 0.106E-02 -.137E-02 -.135E-02 -.465E+02 0.330E+02 -.204E+01 0.522E+02 -.380E+02 0.536E+01 -.571E+01 0.491E+01 -.329E+01 0.140E-03 0.974E-05 -.161E-02 0.384E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.501E+01 -.500E+01 0.190E+01 -.540E-03 0.117E-02 -.170E-02 -.465E+02 0.330E+02 -.204E+01 0.522E+02 -.380E+02 0.536E+01 -.571E+01 0.491E+01 -.329E+01 0.731E-04 -.241E-03 -.155E-02 0.384E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.501E+01 -.500E+01 0.190E+01 -.532E-04 -.412E-03 -.866E-03 0.517E+02 0.496E+02 0.560E+02 -.573E+02 -.548E+02 -.592E+02 0.560E+01 0.524E+01 0.321E+01 -.498E-03 0.420E-04 -.196E-02 -.366E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.114E+03 -.631E+01 -.357E+01 -.648E+00 0.136E-03 -.546E-03 -.449E-03 0.517E+02 0.496E+02 0.560E+02 -.573E+02 -.548E+02 -.592E+02 0.560E+01 0.524E+01 0.321E+01 -.572E-03 0.394E-03 -.199E-02 -.366E+02 -.216E+02 0.115E+03 0.430E+02 0.252E+02 -.114E+03 -.631E+01 -.357E+01 -.648E+00 0.107E-02 0.957E-03 -.131E-02 0.342E+02 -.620E+02 0.174E+02 -.377E+02 0.694E+02 -.176E+02 0.340E+01 -.747E+01 0.241E+00 -.117E-03 0.202E-05 -.181E-02 -.115E+02 0.264E+02 0.192E+03 0.124E+02 -.322E+02 -.197E+03 -.851E+00 0.584E+01 0.456E+01 -.426E-03 -.221E-02 -.201E-03 0.342E+02 -.620E+02 0.174E+02 -.377E+02 0.694E+02 -.176E+02 0.340E+01 -.747E+01 0.241E+00 -.178E-03 0.197E-03 -.207E-02 -.115E+02 0.264E+02 0.192E+03 0.124E+02 -.322E+02 -.197E+03 -.851E+00 0.584E+01 0.456E+01 0.439E-03 0.600E-03 -.709E-04 -.675E+02 -.847E+01 0.651E+02 0.751E+02 0.847E+01 -.673E+02 -.755E+01 -.163E-01 0.221E+01 -.225E-03 -.606E-04 -.111E-02 -.207E+01 -.278E+01 0.159E+03 -.901E+00 0.331E+01 -.164E+03 0.296E+01 -.513E+00 0.463E+01 -.128E-02 0.750E-04 -.203E-02 -.675E+02 -.847E+01 0.651E+02 0.751E+02 0.847E+01 -.673E+02 -.755E+01 -.163E-01 0.221E+01 -.393E-03 -.349E-03 -.186E-02 -.207E+01 -.278E+01 0.159E+03 -.901E+00 0.331E+01 -.164E+03 0.296E+01 -.513E+00 0.463E+01 0.119E-03 -.136E-04 -.375E-03 0.307E+02 0.329E+02 0.829E+02 -.331E+02 -.373E+02 -.869E+02 0.242E+01 0.438E+01 0.401E+01 0.261E-04 0.117E-03 -.818E-03 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.126E+01 -.372E-04 0.420E-04 -.159E-02 0.307E+02 0.329E+02 0.829E+02 -.331E+02 -.373E+02 -.869E+02 0.242E+01 0.438E+01 0.401E+01 0.135E-03 0.140E-03 -.194E-02 -.610E+02 -.380E+02 0.108E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.126E+01 0.646E-04 0.301E-03 -.107E-02 0.527E+01 -.162E+02 -.447E+02 -.657E+01 0.202E+02 0.393E+02 0.133E+01 -.391E+01 0.531E+01 0.341E-04 0.230E-04 -.244E-02 0.155E+02 0.674E+02 -.155E+03 -.163E+02 -.750E+02 0.153E+03 0.775E+00 0.754E+01 0.187E+01 0.414E-04 0.141E-03 -.272E-02 0.527E+01 -.162E+02 -.447E+02 -.657E+01 0.202E+02 0.393E+02 0.133E+01 -.391E+01 0.531E+01 0.315E-04 0.129E-05 -.241E-02 0.155E+02 0.674E+02 -.155E+03 -.163E+02 -.750E+02 0.153E+03 0.775E+00 0.754E+01 0.187E+01 0.402E-04 0.143E-03 -.273E-02 -.490E+02 0.146E+02 -.975E+02 0.551E+02 -.185E+02 0.958E+02 -.604E+01 0.387E+01 0.165E+01 -.447E-04 0.559E-04 -.245E-02 -.485E+02 -.148E+02 -.140E+03 0.543E+02 0.168E+02 0.137E+03 -.577E+01 -.205E+01 0.369E+01 0.894E-07 0.742E-04 -.282E-02 -.490E+02 0.146E+02 -.975E+02 0.551E+02 -.185E+02 0.958E+02 -.604E+01 0.387E+01 0.165E+01 -.470E-04 0.286E-04 -.244E-02 -.485E+02 -.148E+02 -.140E+03 0.543E+02 0.168E+02 0.137E+03 -.577E+01 -.205E+01 0.369E+01 -.167E-05 0.657E-04 -.283E-02 0.419E+02 0.188E+02 -.111E+03 -.474E+02 -.228E+02 0.110E+03 0.553E+01 0.395E+01 0.151E+01 -.570E-04 -.141E-03 -.256E-02 0.718E+02 -.293E+02 -.209E+03 -.792E+02 0.323E+02 0.211E+03 0.729E+01 -.313E+01 -.266E+01 0.240E-03 0.192E-03 -.221E-02 0.419E+02 0.188E+02 -.111E+03 -.474E+02 -.228E+02 0.110E+03 0.553E+01 0.395E+01 0.151E+01 -.586E-04 -.118E-03 -.256E-02 0.718E+02 -.293E+02 -.209E+03 -.792E+02 0.323E+02 0.211E+03 0.729E+01 -.313E+01 -.266E+01 0.241E-03 0.195E-03 -.220E-02 -.346E+01 -.173E+02 -.510E+02 0.456E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.546E+01 0.211E-03 0.340E-04 -.238E-02 0.593E+01 0.491E+02 -.130E+03 -.765E+01 -.550E+02 0.126E+03 0.168E+01 0.592E+01 0.389E+01 -.102E-03 -.112E-03 -.286E-02 -.346E+01 -.173E+02 -.510E+02 0.456E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.546E+01 0.207E-03 0.566E-04 -.241E-02 0.593E+01 0.491E+02 -.130E+03 -.765E+01 -.550E+02 0.126E+03 0.168E+01 0.592E+01 0.389E+01 -.103E-03 -.112E-03 -.284E-02 0.632E+02 -.441E+02 -.222E+03 -.694E+02 0.484E+02 0.226E+03 0.626E+01 -.424E+01 -.370E+01 -.317E-03 0.399E-03 -.903E-03 0.382E+02 0.663E+01 -.610E+01 -.448E+02 -.772E+01 0.177E+01 0.655E+01 0.110E+01 0.432E+01 -.639E-04 -.929E-04 -.259E-02 0.632E+02 -.441E+02 -.222E+03 -.694E+02 0.484E+02 0.226E+03 0.626E+01 -.424E+01 -.370E+01 -.317E-03 0.402E-03 -.904E-03 0.382E+02 0.663E+01 -.610E+01 -.448E+02 -.772E+01 0.177E+01 0.655E+01 0.110E+01 0.432E+01 -.747E-04 -.523E-04 -.253E-02 -.345E+02 0.503E+02 -.239E+03 0.380E+02 -.558E+02 0.244E+03 -.344E+01 0.556E+01 -.527E+01 0.557E-03 -.234E-03 -.786E-03 -.322E+02 0.205E+02 -.109E+02 0.385E+02 -.231E+02 0.712E+01 -.628E+01 0.251E+01 0.380E+01 0.354E-04 0.144E-03 -.226E-02 -.345E+02 0.503E+02 -.239E+03 0.380E+02 -.558E+02 0.244E+03 -.344E+01 0.556E+01 -.527E+01 0.557E-03 -.236E-03 -.786E-03 -.322E+02 0.205E+02 -.109E+02 0.385E+02 -.231E+02 0.712E+01 -.628E+01 0.251E+01 0.380E+01 0.349E-04 0.112E-03 -.233E-02 ----------------------------------------------------------------------------------------------- 0.201E+02 0.498E+02 0.105E+03 -.341E-12 0.105E-11 0.267E-11 -.201E+02 -.498E+02 -.104E+03 0.917E-02 0.187E-01 -.483E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14468 -0.10668 15.12496 -0.034674 0.005036 0.007422 3.46055 4.84361 15.12496 -0.034674 0.005036 0.007422 6.91659 9.11705 21.19483 -0.011180 0.014129 -0.019899 3.31136 4.16676 21.19483 -0.011180 0.014129 -0.019899 3.16674 8.14858 18.88936 -0.003693 0.025791 -0.028217 3.83795 1.62119 12.60777 0.022002 -0.045312 -0.023422 6.77198 3.19829 18.88936 -0.003693 0.025791 -0.028217 0.23271 6.57148 12.60777 0.022002 -0.045312 -0.023422 0.81471 2.39912 18.72104 -0.002342 0.005631 -0.016412 6.37610 7.56825 12.37981 -0.013897 0.019987 -0.013567 4.41994 7.34941 18.72104 -0.002342 0.005631 -0.016412 2.77087 2.61796 12.37981 -0.013897 0.019987 -0.013567 3.23581 8.79687 20.30177 0.003487 0.005095 0.001903 3.85724 0.53113 11.66469 0.009707 0.002212 -0.006739 6.84105 3.84658 20.30177 0.003487 0.005095 0.001903 0.25201 5.48142 11.66469 0.009707 0.002212 -0.006739 3.05011 9.20052 17.90556 0.001494 -0.036197 0.045376 3.60922 1.02124 14.04507 0.013548 0.011198 0.035666 6.65535 4.25023 17.90556 0.001494 -0.036197 0.045376 0.00399 5.97154 14.04507 0.013548 0.011198 0.035666 2.01408 7.20999 18.90507 -0.001997 0.024448 0.000877 5.17036 2.33570 12.69793 -0.020306 -0.006341 -0.004999 5.61931 2.25969 18.90507 -0.001997 0.024448 0.000877 1.56513 7.28599 12.69793 -0.020306 -0.006341 -0.004999 1.25565 0.75051 16.42402 -0.000036 0.030057 0.025493 5.38819 8.88719 14.30685 0.026707 -0.038072 0.021310 4.86089 5.70081 16.42402 -0.000036 0.030057 0.025493 1.78296 3.93689 14.30685 0.026707 -0.038072 0.021310 2.02981 5.02851 16.80168 0.023080 0.007210 -0.008787 4.86254 4.74375 13.74539 -0.003325 -0.026101 -0.018071 5.63504 0.07822 16.80168 0.023080 0.007210 -0.008787 1.25731 9.69405 13.74539 -0.003325 -0.026101 -0.018071 0.52785 7.80574 15.84368 0.035313 -0.000710 -0.012859 6.62209 1.92820 14.72056 0.026055 -0.011032 0.033450 4.13308 2.85545 15.84368 0.035313 -0.000710 -0.012859 3.01686 6.87849 14.72056 0.026055 -0.011032 0.033450 1.17393 0.62107 20.57882 0.035049 -0.011612 0.001947 1.31004 7.94459 21.91665 0.017747 -0.005626 0.018790 4.77917 5.57136 20.57882 0.035049 -0.011612 0.001947 4.91527 2.99430 21.91665 0.017747 -0.005626 0.018790 1.69731 5.41524 20.77928 0.013464 -0.001687 -0.005931 2.01247 2.74127 22.07221 -0.001451 -0.001405 -0.001586 5.30254 0.46495 20.77928 0.013464 -0.001687 -0.005931 5.61771 7.69156 22.07221 -0.001451 -0.001405 -0.001586 3.42657 5.06352 23.14593 0.020506 -0.006240 -0.014730 3.24496 3.24939 19.43029 -0.036606 -0.024136 -0.038950 7.03181 0.11322 23.14593 0.020506 -0.006240 -0.014730 6.85020 8.19968 19.43029 -0.036606 -0.024136 -0.038950 0.97672 1.37282 17.12182 0.002367 -0.001880 -0.014568 5.71149 8.36449 13.47115 -0.011278 0.011961 -0.014429 4.58195 6.32311 17.12182 0.002367 -0.001880 -0.014568 2.10626 3.41419 13.47115 -0.011278 0.011961 -0.014429 1.92853 0.17446 16.83860 0.014409 -0.023535 0.004162 4.70998 9.57329 14.03625 -0.026005 0.024579 -0.023261 5.53377 5.12475 16.83860 0.014409 -0.023535 0.004162 1.10474 4.62300 14.03625 -0.026005 0.024579 -0.023261 1.35607 4.42972 16.42276 -0.026403 0.010183 0.000872 5.73653 5.22257 13.82990 0.007787 0.003997 0.003094 4.96131 9.38002 16.42276 -0.026403 0.010183 0.000872 2.13129 0.27227 13.82990 0.007787 0.003997 0.003094 1.60685 5.91190 16.76182 -0.009600 0.005747 -0.002203 4.99145 3.95587 13.14617 -0.012577 -0.006203 0.007232 5.21208 0.96160 16.76182 -0.009600 0.005747 -0.002203 1.38621 8.90616 13.14617 -0.012577 -0.006203 0.007232 1.47615 7.80390 15.56107 -0.028874 0.005850 0.007764 6.05950 2.04059 13.84367 -0.016724 0.003051 -0.028805 5.08139 2.85360 15.56107 -0.028874 0.005850 0.007764 2.45426 6.99089 13.84367 -0.016724 0.003051 -0.028805 0.16314 7.10516 15.18471 0.011017 -0.013690 -0.001303 0.23702 2.43659 14.55739 -0.000593 0.004955 -0.003421 3.76837 2.15486 15.18471 0.011017 -0.013690 -0.001303 3.84225 7.38689 14.55739 -0.000593 0.004955 -0.003421 0.98145 1.21050 19.77266 0.019216 0.025218 0.009961 1.21928 6.99072 21.66734 0.003460 -0.022701 0.010148 4.58669 6.16080 19.77266 0.019216 0.025218 0.009961 4.82452 2.04042 21.66734 0.003460 -0.022701 0.010148 1.99188 0.09421 20.34433 0.011513 0.008269 0.002131 2.11838 8.22120 21.38458 -0.024858 -0.017423 0.013647 5.59712 5.04451 20.34433 0.011513 0.008269 0.002131 5.72361 3.27091 21.38458 -0.024858 -0.017423 0.013647 0.89711 4.84387 20.54587 0.009773 0.001791 -0.002851 1.15899 3.09686 22.37213 -0.031735 -0.009782 -0.020652 4.50234 -0.10643 20.54587 0.009773 0.001791 -0.002851 4.76422 8.04715 22.37213 -0.031735 -0.009782 -0.020652 1.85574 6.00774 19.97076 0.006907 0.006999 0.018126 1.76064 1.93257 21.53272 -0.023464 0.012226 0.018178 5.46097 1.05745 19.97076 0.006907 0.006999 0.018126 5.36587 6.88286 21.53272 -0.023464 0.012226 0.018178 2.70411 5.53459 23.59491 -0.011005 -0.006934 0.000623 2.43383 3.10561 18.88671 0.020172 0.022866 0.025453 6.30935 0.58429 23.59491 -0.011005 -0.006934 0.000623 6.03906 8.05591 18.88671 0.020172 0.022866 0.025453 0.19776 -0.52401 23.77952 -0.008570 0.019935 0.013810 0.43729 7.87587 18.94043 0.006415 -0.001801 -0.001774 3.80300 4.42629 23.77952 -0.008570 0.019935 0.013810 4.04253 2.92558 18.94043 0.006415 -0.001801 -0.001774 ----------------------------------------------------------------------------------- total drift: -0.000435 -0.005852 0.004039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6029068651 eV energy without entropy= -504.5905430867 energy(sigma->0) = -504.59672498 d Force = 0.5051585E-03[ 0.130E-04, 0.997E-03] d Energy = 0.5029279E-03 0.223E-05 d Force = 0.6301337E+00[ 0.641E+00, 0.619E+00] d Ewald = 0.6301358E+00-0.209E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8156577E-03 (-0.5917851E-01) number of electron 319.9999982 magnetization augmentation part 24.2892193 magnetization free energy = -0.499352074683E+03 energy without entropy= -0.499340093302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1185365E-02 (-0.1295194E-02) number of electron 319.9999982 magnetization augmentation part 24.2868175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 0.8847 free energy = -0.499353260048E+03 energy without entropy= -0.499340467458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5870942E-04 (-0.9302394E-04) number of electron 319.9999982 magnetization augmentation part 24.2939449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 0.9685 0.4051 free energy = -0.499353318757E+03 energy without entropy= -0.499342962164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1206142E-03 (-0.3720492E-04) number of electron 319.9999982 magnetization augmentation part 24.2863990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 1.7186 0.9325 0.2526 free energy = -0.499353198143E+03 energy without entropy= -0.499340132595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1216222E-04 (-0.3554060E-04) number of electron 319.9999982 magnetization augmentation part 24.2908632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 2.0194 0.9367 0.3630 0.2404 free energy = -0.499353210305E+03 energy without entropy= -0.499341630753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4410029E-04 (-0.4745055E-04) number of electron 319.9999982 magnetization augmentation part 24.2892719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 2.2597 1.0363 1.0363 0.2393 0.3015 free energy = -0.499353166205E+03 energy without entropy= -0.499341034962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1181881E-05 (-0.3037730E-05) number of electron 319.9999982 magnetization augmentation part 24.2892719 magnetization free energy = -0.499353165023E+03 energy without entropy= -0.499341016098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5385 2 -41.5385 3 -44.5177 4 -44.5177 5 -99.8597 6 -95.9924 7 -99.8597 8 -95.9928 9 -79.6504 10 -75.6822 11 -79.6504 12 -75.6822 13 -79.8674 14 -75.2772 15 -79.8674 16 -75.2770 17 -79.1898 18 -76.1416 19 -79.1898 20 -76.1418 21 -79.5369 22 -75.9261 23 -79.5369 24 -75.9261 25 -78.3703 26 -77.0413 27 -78.3703 28 -77.0413 29 -78.5706 30 -76.5338 31 -78.5706 32 -76.5338 33 -77.5146 34 -77.3476 35 -77.5146 36 -77.3477 37 -80.5911 38 -80.5673 39 -80.5911 40 -80.5673 41 -80.4588 42 -80.8353 43 -80.4588 44 -80.8353 45 -81.7248 46 -79.8007 47 -81.7248 48 -79.8007 49 -42.2991 50 -39.4853 51 -42.2991 52 -39.4852 53 -42.1103 54 -40.2515 55 -42.1103 56 -40.2515 57 -42.3298 58 -39.7678 59 -42.3298 60 -39.7678 61 -42.2701 62 -39.7188 63 -42.2700 64 -39.7188 65 -41.2280 66 -39.6338 67 -41.2280 68 -39.6339 69 -40.1730 70 -41.0979 71 -40.1730 72 -41.0979 73 -43.3926 74 -44.1038 75 -43.3926 76 -44.1038 77 -43.8696 78 -43.7593 79 -43.8696 80 -43.7593 81 -43.5044 82 -44.9344 83 -43.5044 84 -44.9344 85 -43.3831 86 -43.8405 87 -43.3831 88 -43.8405 89 -45.6010 90 -43.1836 91 -45.6010 92 -43.1836 93 -45.4761 94 -43.0762 95 -45.4761 96 -43.0762 E-fermi : -1.8125 XC(G=0): -4.3212 alpha+bet : -3.1374 Fermi energy: -1.8124951938 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2976 2.00000 2 -28.2802 2.00000 3 -26.4034 2.00000 4 -26.3964 2.00000 5 -25.6329 2.00000 6 -25.5933 2.00000 7 -25.3639 2.00000 8 -25.3374 2.00000 9 -25.2280 2.00000 10 -25.0742 2.00000 11 -24.9180 2.00000 12 -24.9087 2.00000 13 -24.4687 2.00000 14 -24.4650 2.00000 15 -24.4118 2.00000 16 -24.3912 2.00000 17 -24.1414 2.00000 18 -24.1402 2.00000 19 -24.1163 2.00000 20 -24.1052 2.00000 21 -23.9468 2.00000 22 -23.8292 2.00000 23 -23.3280 2.00000 24 -23.3129 2.00000 25 -23.1196 2.00000 26 -23.1073 2.00000 27 -22.1807 2.00000 28 -22.1773 2.00000 29 -21.8263 2.00000 30 -21.8249 2.00000 31 -21.5749 2.00000 32 -21.4898 2.00000 33 -21.2182 2.00000 34 -21.1207 2.00000 35 -20.3269 2.00000 36 -20.2798 2.00000 37 -20.2603 2.00000 38 -20.2260 2.00000 39 -20.0926 2.00000 40 -20.0112 2.00000 41 -14.6435 2.00000 42 -14.3114 2.00000 43 -14.2945 2.00000 44 -14.2133 2.00000 45 -13.6563 2.00000 46 -13.4984 2.00000 47 -13.2873 2.00000 48 -13.2209 2.00000 49 -13.1511 2.00000 50 -12.8150 2.00000 51 -12.7857 2.00000 52 -12.6600 2.00000 53 -12.5626 2.00000 54 -12.4977 2.00000 55 -11.8757 2.00000 56 -11.7134 2.00000 57 -11.5453 2.00000 58 -11.4506 2.00000 59 -11.3951 2.00000 60 -11.3236 2.00000 61 -11.2707 2.00000 62 -11.1157 2.00000 63 -11.0374 2.00000 64 -10.9838 2.00000 65 -10.8154 2.00000 66 -10.7715 2.00000 67 -10.6102 2.00000 68 -10.5882 2.00000 69 -10.4395 2.00000 70 -10.3468 2.00000 71 -10.2128 2.00000 72 -10.0684 2.00000 73 -10.0180 2.00000 74 -9.9764 2.00000 75 -9.9460 2.00000 76 -9.9130 2.00000 77 -9.8687 2.00000 78 -9.7568 2.00000 79 -9.6602 2.00000 80 -9.5901 2.00000 81 -9.5796 2.00000 82 -9.5065 2.00000 83 -9.4396 2.00000 84 -9.3995 2.00000 85 -9.1483 2.00000 86 -8.6905 2.00000 87 -8.6618 2.00000 88 -8.5101 2.00000 89 -8.4882 2.00000 90 -8.3807 2.00000 91 -8.3159 2.00000 92 -8.2861 2.00000 93 -8.2362 2.00000 94 -8.1908 2.00000 95 -8.1334 2.00000 96 -8.1178 2.00000 97 -7.9887 2.00000 98 -7.9729 2.00000 99 -7.8877 2.00000 100 -7.8161 2.00000 101 -7.7770 2.00000 102 -7.7565 2.00000 103 -7.7255 2.00000 104 -7.7141 2.00000 105 -7.6575 2.00000 106 -7.6454 2.00000 107 -7.6291 2.00000 108 -7.5659 2.00000 109 -7.5461 2.00000 110 -7.5077 2.00000 111 -7.4949 2.00000 112 -7.4445 2.00000 113 -7.4281 2.00000 114 -7.2291 2.00000 115 -7.0972 2.00000 116 -6.9415 2.00000 117 -6.7643 2.00000 118 -6.7329 2.00000 119 -6.7007 2.00000 120 -6.6727 2.00000 121 -6.6287 2.00000 122 -6.5941 2.00000 123 -6.5021 2.00000 124 -6.4187 2.00000 125 -6.2567 2.00000 126 -6.1019 2.00000 127 -6.0093 2.00000 128 -5.9882 2.00000 129 -5.9157 2.00000 130 -5.9154 2.00000 131 -5.8671 2.00000 132 -5.7933 2.00000 133 -5.3897 2.00000 134 -5.3205 2.00000 135 -5.2498 2.00000 136 -5.2000 2.00000 137 -5.0129 2.00000 138 -4.9559 2.00000 139 -4.8615 2.00000 140 -4.7251 2.00000 141 -4.5319 2.00000 142 -4.4435 2.00000 143 -4.3933 2.00000 144 -4.2845 2.00000 145 -4.2174 2.00000 146 -4.1519 2.00000 147 -3.9114 2.00000 148 -3.8853 2.00000 149 -3.7607 2.00000 150 -3.7577 2.00000 151 -3.6616 2.00000 152 -3.6514 2.00000 153 -3.4572 2.00000 154 -3.3806 2.00000 155 -2.4556 2.00000 156 -2.3821 2.00000 157 -2.1929 2.00000 158 -2.1010 2.00000 159 -1.8956 1.98126 160 -1.8633 1.84901 161 -1.7942 0.60453 162 -0.5770 0.00000 163 -0.0561 0.00000 164 -0.0409 0.00000 165 0.6354 0.00000 166 1.0174 0.00000 167 1.4609 0.00000 168 1.5667 0.00000 169 1.7586 0.00000 170 1.8645 0.00000 171 2.0438 0.00000 172 2.1717 0.00000 173 2.4443 0.00000 174 2.4716 0.00000 175 2.6570 0.00000 176 2.6967 0.00000 177 2.8165 0.00000 178 2.9006 0.00000 179 2.9621 0.00000 180 3.0648 0.00000 181 3.0772 0.00000 182 3.1826 0.00000 183 3.1922 0.00000 184 3.3006 0.00000 185 3.3632 0.00000 186 3.4816 0.00000 187 3.5208 0.00000 188 3.6234 0.00000 189 3.6530 0.00000 190 3.7824 0.00000 191 3.8141 0.00000 192 4.0075 0.00000 193 4.0404 0.00000 194 4.1551 0.00000 195 4.1836 0.00000 196 4.2432 0.00000 197 4.3250 0.00000 198 4.3493 0.00000 199 4.4992 0.00000 200 4.5741 0.00000 201 4.5950 0.00000 202 4.7264 0.00000 203 4.9255 0.00000 204 4.9292 0.00000 205 4.9982 0.00000 206 5.0590 0.00000 207 5.1273 0.00000 208 5.2392 0.00000 209 5.3201 0.00000 210 5.3410 0.00000 211 5.4031 0.00000 212 5.4167 0.00000 213 5.4661 0.00000 214 5.6169 0.00000 215 5.6237 0.00000 216 5.6524 0.00000 217 5.7122 0.00000 218 5.7204 0.00000 219 5.7815 0.00000 220 5.8729 0.00000 221 5.8908 0.00000 222 5.9386 0.00000 223 5.9831 0.00000 224 6.0506 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2910 2.00000 2 -28.2823 2.00000 3 -26.4015 2.00000 4 -26.3980 2.00000 5 -25.6234 2.00000 6 -25.6037 2.00000 7 -25.3590 2.00000 8 -25.3463 2.00000 9 -25.1912 2.00000 10 -25.1100 2.00000 11 -24.9308 2.00000 12 -24.9275 2.00000 13 -24.5215 2.00000 14 -24.5126 2.00000 15 -24.4059 2.00000 16 -24.3956 2.00000 17 -24.1913 2.00000 18 -24.1832 2.00000 19 -24.0214 2.00000 20 -23.9940 2.00000 21 -23.9042 2.00000 22 -23.8299 2.00000 23 -23.3280 2.00000 24 -23.3204 2.00000 25 -23.1147 2.00000 26 -23.1083 2.00000 27 -22.1773 2.00000 28 -22.1753 2.00000 29 -21.8514 2.00000 30 -21.8502 2.00000 31 -21.5334 2.00000 32 -21.4897 2.00000 33 -21.1891 2.00000 34 -21.1432 2.00000 35 -20.3098 2.00000 36 -20.2812 2.00000 37 -20.2660 2.00000 38 -20.2540 2.00000 39 -20.0653 2.00000 40 -20.0248 2.00000 41 -14.6223 2.00000 42 -14.4393 2.00000 43 -14.3052 2.00000 44 -14.2982 2.00000 45 -13.6483 2.00000 46 -13.5566 2.00000 47 -13.2904 2.00000 48 -13.2393 2.00000 49 -12.9781 2.00000 50 -12.9687 2.00000 51 -12.8892 2.00000 52 -12.7735 2.00000 53 -12.5021 2.00000 54 -12.3453 2.00000 55 -11.8291 2.00000 56 -11.7881 2.00000 57 -11.4760 2.00000 58 -11.4412 2.00000 59 -11.2460 2.00000 60 -11.2125 2.00000 61 -11.1531 2.00000 62 -11.0895 2.00000 63 -10.9950 2.00000 64 -10.9403 2.00000 65 -10.8087 2.00000 66 -10.7134 2.00000 67 -10.6666 2.00000 68 -10.5999 2.00000 69 -10.4773 2.00000 70 -10.4192 2.00000 71 -10.1475 2.00000 72 -10.0369 2.00000 73 -10.0009 2.00000 74 -9.9653 2.00000 75 -9.9420 2.00000 76 -9.9021 2.00000 77 -9.8043 2.00000 78 -9.7827 2.00000 79 -9.7224 2.00000 80 -9.6793 2.00000 81 -9.5431 2.00000 82 -9.4652 2.00000 83 -9.4508 2.00000 84 -9.3655 2.00000 85 -9.1088 2.00000 86 -8.8234 2.00000 87 -8.6528 2.00000 88 -8.5331 2.00000 89 -8.4848 2.00000 90 -8.4027 2.00000 91 -8.3398 2.00000 92 -8.3193 2.00000 93 -8.1915 2.00000 94 -8.1761 2.00000 95 -8.0885 2.00000 96 -8.0700 2.00000 97 -7.9606 2.00000 98 -7.9530 2.00000 99 -7.9480 2.00000 100 -7.9133 2.00000 101 -7.8474 2.00000 102 -7.8208 2.00000 103 -7.7631 2.00000 104 -7.7291 2.00000 105 -7.6969 2.00000 106 -7.6108 2.00000 107 -7.6069 2.00000 108 -7.5502 2.00000 109 -7.5351 2.00000 110 -7.5232 2.00000 111 -7.4636 2.00000 112 -7.4597 2.00000 113 -7.3872 2.00000 114 -7.3401 2.00000 115 -7.0105 2.00000 116 -6.9793 2.00000 117 -6.7665 2.00000 118 -6.7465 2.00000 119 -6.6786 2.00000 120 -6.6452 2.00000 121 -6.6438 2.00000 122 -6.6145 2.00000 123 -6.3771 2.00000 124 -6.3733 2.00000 125 -6.2262 2.00000 126 -6.1428 2.00000 127 -6.1136 2.00000 128 -6.0638 2.00000 129 -5.9157 2.00000 130 -5.9091 2.00000 131 -5.8960 2.00000 132 -5.8896 2.00000 133 -5.4243 2.00000 134 -5.3736 2.00000 135 -5.2296 2.00000 136 -5.1897 2.00000 137 -4.9945 2.00000 138 -4.9707 2.00000 139 -4.8499 2.00000 140 -4.7850 2.00000 141 -4.5039 2.00000 142 -4.4710 2.00000 143 -4.3341 2.00000 144 -4.2845 2.00000 145 -4.2260 2.00000 146 -4.2132 2.00000 147 -3.9072 2.00000 148 -3.9057 2.00000 149 -3.7496 2.00000 150 -3.7363 2.00000 151 -3.6707 2.00000 152 -3.6699 2.00000 153 -3.4283 2.00000 154 -3.3888 2.00000 155 -2.4279 2.00000 156 -2.3922 2.00000 157 -2.1662 2.00000 158 -2.1212 2.00000 159 -1.8940 1.97878 160 -1.8780 1.93598 161 -1.4527 0.00000 162 -0.7041 0.00000 163 -0.0136 0.00000 164 0.2323 0.00000 165 0.4366 0.00000 166 0.9208 0.00000 167 1.1388 0.00000 168 1.5194 0.00000 169 1.5986 0.00000 170 1.8350 0.00000 171 2.1499 0.00000 172 2.3300 0.00000 173 2.4103 0.00000 174 2.5224 0.00000 175 2.6505 0.00000 176 2.7282 0.00000 177 2.8127 0.00000 178 2.9058 0.00000 179 3.1031 0.00000 180 3.1514 0.00000 181 3.2425 0.00000 182 3.3069 0.00000 183 3.3187 0.00000 184 3.3429 0.00000 185 3.3731 0.00000 186 3.4039 0.00000 187 3.5263 0.00000 188 3.6601 0.00000 189 3.7854 0.00000 190 3.8441 0.00000 191 3.8455 0.00000 192 3.9239 0.00000 193 4.0448 0.00000 194 4.1146 0.00000 195 4.1312 0.00000 196 4.3550 0.00000 197 4.4665 0.00000 198 4.4930 0.00000 199 4.5414 0.00000 200 4.6079 0.00000 201 4.6592 0.00000 202 4.7548 0.00000 203 4.8127 0.00000 204 4.8352 0.00000 205 4.8631 0.00000 206 5.0273 0.00000 207 5.0433 0.00000 208 5.1635 0.00000 209 5.1725 0.00000 210 5.2906 0.00000 211 5.4004 0.00000 212 5.4047 0.00000 213 5.4650 0.00000 214 5.4960 0.00000 215 5.5805 0.00000 216 5.5811 0.00000 217 5.6787 0.00000 218 5.8111 0.00000 219 5.8140 0.00000 220 5.8462 0.00000 221 5.9163 0.00000 222 5.9290 0.00000 223 5.9990 0.00000 224 6.0981 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2889 2.00000 2 -28.2889 2.00000 3 -26.3999 2.00000 4 -26.3999 2.00000 5 -25.6103 2.00000 6 -25.6103 2.00000 7 -25.3796 2.00000 8 -25.3796 2.00000 9 -25.1027 2.00000 10 -25.1027 2.00000 11 -24.9389 2.00000 12 -24.9389 2.00000 13 -24.4671 2.00000 14 -24.4671 2.00000 15 -24.4017 2.00000 16 -24.4015 2.00000 17 -24.1418 2.00000 18 -24.1418 2.00000 19 -24.1127 2.00000 20 -24.1127 2.00000 21 -23.8807 2.00000 22 -23.8807 2.00000 23 -23.3206 2.00000 24 -23.3206 2.00000 25 -23.1142 2.00000 26 -23.1142 2.00000 27 -22.1791 2.00000 28 -22.1791 2.00000 29 -21.8263 2.00000 30 -21.8263 2.00000 31 -21.5309 2.00000 32 -21.5309 2.00000 33 -21.1735 2.00000 34 -21.1735 2.00000 35 -20.2989 2.00000 36 -20.2988 2.00000 37 -20.2430 2.00000 38 -20.2429 2.00000 39 -20.0530 2.00000 40 -20.0529 2.00000 41 -14.4851 2.00000 42 -14.4851 2.00000 43 -14.3022 2.00000 44 -14.3022 2.00000 45 -13.3951 2.00000 46 -13.3951 2.00000 47 -13.3337 2.00000 48 -13.3337 2.00000 49 -13.0342 2.00000 50 -13.0342 2.00000 51 -12.7218 2.00000 52 -12.7218 2.00000 53 -12.5910 2.00000 54 -12.5910 2.00000 55 -11.6868 2.00000 56 -11.6868 2.00000 57 -11.5194 2.00000 58 -11.5194 2.00000 59 -11.3345 2.00000 60 -11.3345 2.00000 61 -11.2177 2.00000 62 -11.2177 2.00000 63 -11.0017 2.00000 64 -11.0017 2.00000 65 -10.7625 2.00000 66 -10.7625 2.00000 67 -10.6217 2.00000 68 -10.6217 2.00000 69 -10.5472 2.00000 70 -10.5472 2.00000 71 -10.0965 2.00000 72 -10.0965 2.00000 73 -9.9943 2.00000 74 -9.9942 2.00000 75 -9.8898 2.00000 76 -9.8898 2.00000 77 -9.6822 2.00000 78 -9.6822 2.00000 79 -9.6467 2.00000 80 -9.6467 2.00000 81 -9.5831 2.00000 82 -9.5831 2.00000 83 -9.4760 2.00000 84 -9.4760 2.00000 85 -8.9612 2.00000 86 -8.9612 2.00000 87 -8.5409 2.00000 88 -8.5409 2.00000 89 -8.4211 2.00000 90 -8.4211 2.00000 91 -8.3006 2.00000 92 -8.3006 2.00000 93 -8.2534 2.00000 94 -8.2534 2.00000 95 -8.0866 2.00000 96 -8.0866 2.00000 97 -7.9670 2.00000 98 -7.9670 2.00000 99 -7.8539 2.00000 100 -7.8539 2.00000 101 -7.8084 2.00000 102 -7.8084 2.00000 103 -7.6569 2.00000 104 -7.6569 2.00000 105 -7.6262 2.00000 106 -7.6262 2.00000 107 -7.5498 2.00000 108 -7.5497 2.00000 109 -7.5400 2.00000 110 -7.5400 2.00000 111 -7.5239 2.00000 112 -7.5239 2.00000 113 -7.3472 2.00000 114 -7.3472 2.00000 115 -7.0715 2.00000 116 -7.0714 2.00000 117 -6.8230 2.00000 118 -6.8230 2.00000 119 -6.6458 2.00000 120 -6.6458 2.00000 121 -6.6089 2.00000 122 -6.6088 2.00000 123 -6.4215 2.00000 124 -6.4214 2.00000 125 -6.1132 2.00000 126 -6.1132 2.00000 127 -6.0445 2.00000 128 -6.0445 2.00000 129 -5.9243 2.00000 130 -5.9243 2.00000 131 -5.8313 2.00000 132 -5.8313 2.00000 133 -5.3365 2.00000 134 -5.3365 2.00000 135 -5.2325 2.00000 136 -5.2325 2.00000 137 -4.9843 2.00000 138 -4.9843 2.00000 139 -4.7804 2.00000 140 -4.7804 2.00000 141 -4.4790 2.00000 142 -4.4790 2.00000 143 -4.3327 2.00000 144 -4.3327 2.00000 145 -4.2217 2.00000 146 -4.2217 2.00000 147 -3.9010 2.00000 148 -3.9009 2.00000 149 -3.7317 2.00000 150 -3.7316 2.00000 151 -3.6885 2.00000 152 -3.6884 2.00000 153 -3.4131 2.00000 154 -3.4131 2.00000 155 -2.4127 2.00000 156 -2.4126 2.00000 157 -2.1470 2.00000 158 -2.1470 2.00000 159 -1.8831 1.95404 160 -1.8830 1.95374 161 -1.3942 0.00000 162 -1.3942 0.00000 163 0.3027 0.00000 164 0.3027 0.00000 165 1.0896 0.00000 166 1.0896 0.00000 167 1.1424 0.00000 168 1.1424 0.00000 169 1.6590 0.00000 170 1.6590 0.00000 171 1.9821 0.00000 172 1.9821 0.00000 173 2.4416 0.00000 174 2.4416 0.00000 175 2.7483 0.00000 176 2.7483 0.00000 177 2.9360 0.00000 178 2.9360 0.00000 179 3.1192 0.00000 180 3.1192 0.00000 181 3.1956 0.00000 182 3.1956 0.00000 183 3.2856 0.00000 184 3.2856 0.00000 185 3.3873 0.00000 186 3.3873 0.00000 187 3.6190 0.00000 188 3.6190 0.00000 189 3.7028 0.00000 190 3.7028 0.00000 191 3.9671 0.00000 192 3.9672 0.00000 193 4.2241 0.00000 194 4.2241 0.00000 195 4.2871 0.00000 196 4.2871 0.00000 197 4.4126 0.00000 198 4.4126 0.00000 199 4.4672 0.00000 200 4.4672 0.00000 201 4.7111 0.00000 202 4.7112 0.00000 203 4.7963 0.00000 204 4.7963 0.00000 205 4.9437 0.00000 206 4.9437 0.00000 207 5.0350 0.00000 208 5.0350 0.00000 209 5.0955 0.00000 210 5.0956 0.00000 211 5.3103 0.00000 212 5.3103 0.00000 213 5.4379 0.00000 214 5.4380 0.00000 215 5.6370 0.00000 216 5.6370 0.00000 217 5.6894 0.00000 218 5.6894 0.00000 219 5.7399 0.00000 220 5.7399 0.00000 221 5.8895 0.00000 222 5.8895 0.00000 223 5.9168 0.00000 224 5.9168 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2877 2.00000 2 -28.2857 2.00000 3 -26.4002 2.00000 4 -26.3993 2.00000 5 -25.6205 2.00000 6 -25.5966 2.00000 7 -25.3871 2.00000 8 -25.3797 2.00000 9 -25.1098 2.00000 10 -25.0854 2.00000 11 -24.9918 2.00000 12 -24.9134 2.00000 13 -24.5276 2.00000 14 -24.5210 2.00000 15 -24.4012 2.00000 16 -24.4004 2.00000 17 -24.1915 2.00000 18 -24.1828 2.00000 19 -24.0244 2.00000 20 -23.9846 2.00000 21 -23.8970 2.00000 22 -23.8368 2.00000 23 -23.3248 2.00000 24 -23.3231 2.00000 25 -23.1178 2.00000 26 -23.1057 2.00000 27 -22.1764 2.00000 28 -22.1763 2.00000 29 -21.8579 2.00000 30 -21.8476 2.00000 31 -21.5257 2.00000 32 -21.4866 2.00000 33 -21.1999 2.00000 34 -21.1392 2.00000 35 -20.3102 2.00000 36 -20.2863 2.00000 37 -20.2590 2.00000 38 -20.2562 2.00000 39 -20.0669 2.00000 40 -20.0223 2.00000 41 -14.5760 2.00000 42 -14.5216 2.00000 43 -14.3070 2.00000 44 -14.2972 2.00000 45 -13.5669 2.00000 46 -13.4218 2.00000 47 -13.3181 2.00000 48 -13.2819 2.00000 49 -13.0718 2.00000 50 -13.0379 2.00000 51 -12.8635 2.00000 52 -12.7951 2.00000 53 -12.5383 2.00000 54 -12.3628 2.00000 55 -11.7070 2.00000 56 -11.6256 2.00000 57 -11.5173 2.00000 58 -11.5143 2.00000 59 -11.3155 2.00000 60 -11.2116 2.00000 61 -11.1518 2.00000 62 -11.0799 2.00000 63 -10.9763 2.00000 64 -10.9403 2.00000 65 -10.7985 2.00000 66 -10.7364 2.00000 67 -10.7055 2.00000 68 -10.6130 2.00000 69 -10.4879 2.00000 70 -10.4513 2.00000 71 -10.0717 2.00000 72 -10.0332 2.00000 73 -9.9818 2.00000 74 -9.9494 2.00000 75 -9.9270 2.00000 76 -9.9189 2.00000 77 -9.8149 2.00000 78 -9.7343 2.00000 79 -9.7076 2.00000 80 -9.6102 2.00000 81 -9.5982 2.00000 82 -9.5057 2.00000 83 -9.4521 2.00000 84 -9.3943 2.00000 85 -9.0390 2.00000 86 -9.0173 2.00000 87 -8.6399 2.00000 88 -8.5197 2.00000 89 -8.4480 2.00000 90 -8.4360 2.00000 91 -8.3979 2.00000 92 -8.3032 2.00000 93 -8.1811 2.00000 94 -8.1410 2.00000 95 -8.1256 2.00000 96 -8.0341 2.00000 97 -7.9821 2.00000 98 -7.9544 2.00000 99 -7.9335 2.00000 100 -7.9230 2.00000 101 -7.8202 2.00000 102 -7.7822 2.00000 103 -7.7120 2.00000 104 -7.6926 2.00000 105 -7.6593 2.00000 106 -7.6254 2.00000 107 -7.5742 2.00000 108 -7.5426 2.00000 109 -7.5232 2.00000 110 -7.5073 2.00000 111 -7.4743 2.00000 112 -7.4513 2.00000 113 -7.4017 2.00000 114 -7.3303 2.00000 115 -7.1226 2.00000 116 -7.0459 2.00000 117 -6.8699 2.00000 118 -6.7569 2.00000 119 -6.6536 2.00000 120 -6.6401 2.00000 121 -6.6207 2.00000 122 -6.5480 2.00000 123 -6.4444 2.00000 124 -6.2633 2.00000 125 -6.2004 2.00000 126 -6.1594 2.00000 127 -6.1325 2.00000 128 -6.1055 2.00000 129 -5.9275 2.00000 130 -5.9197 2.00000 131 -5.8920 2.00000 132 -5.8722 2.00000 133 -5.4530 2.00000 134 -5.3367 2.00000 135 -5.2113 2.00000 136 -5.1755 2.00000 137 -4.9798 2.00000 138 -4.9659 2.00000 139 -4.8529 2.00000 140 -4.8142 2.00000 141 -4.5188 2.00000 142 -4.4437 2.00000 143 -4.3551 2.00000 144 -4.2931 2.00000 145 -4.2205 2.00000 146 -4.1994 2.00000 147 -3.9139 2.00000 148 -3.8951 2.00000 149 -3.7723 2.00000 150 -3.7176 2.00000 151 -3.6960 2.00000 152 -3.6677 2.00000 153 -3.4135 2.00000 154 -3.3898 2.00000 155 -2.4469 2.00000 156 -2.3836 2.00000 157 -2.1677 2.00000 158 -2.1125 2.00000 159 -1.8863 1.96309 160 -1.8821 1.95087 161 -1.1502 0.00000 162 -1.0853 0.00000 163 -0.1340 0.00000 164 0.0438 0.00000 165 0.7705 0.00000 166 0.9934 0.00000 167 1.3407 0.00000 168 1.5847 0.00000 169 1.7859 0.00000 170 1.8869 0.00000 171 2.0213 0.00000 172 2.0724 0.00000 173 2.5114 0.00000 174 2.5277 0.00000 175 2.5966 0.00000 176 2.7483 0.00000 177 2.8058 0.00000 178 2.8569 0.00000 179 3.0200 0.00000 180 3.0568 0.00000 181 3.2068 0.00000 182 3.2477 0.00000 183 3.2897 0.00000 184 3.3474 0.00000 185 3.3996 0.00000 186 3.4037 0.00000 187 3.5875 0.00000 188 3.6143 0.00000 189 3.6831 0.00000 190 3.7360 0.00000 191 3.8476 0.00000 192 3.8497 0.00000 193 4.0790 0.00000 194 4.1935 0.00000 195 4.2920 0.00000 196 4.2938 0.00000 197 4.4216 0.00000 198 4.4837 0.00000 199 4.5665 0.00000 200 4.5877 0.00000 201 4.6873 0.00000 202 4.8071 0.00000 203 4.8324 0.00000 204 4.9286 0.00000 205 4.9833 0.00000 206 4.9884 0.00000 207 5.0392 0.00000 208 5.1340 0.00000 209 5.2476 0.00000 210 5.2758 0.00000 211 5.3681 0.00000 212 5.3796 0.00000 213 5.5021 0.00000 214 5.5032 0.00000 215 5.5570 0.00000 216 5.6127 0.00000 217 5.6486 0.00000 218 5.6807 0.00000 219 5.7619 0.00000 220 5.8285 0.00000 221 5.8353 0.00000 222 5.9043 0.00000 223 5.9685 0.00000 224 5.9778 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.958 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.917 0.000 -0.000 10.351 0.000 -0.001 0.002 0.011 0.000 6.918 0.001 0.000 10.352 0.002 -0.002 -0.007 -0.000 0.001 6.917 -0.001 0.002 10.349 -0.001 -0.004 10.351 0.000 -0.001 14.570 -0.000 -0.002 0.006 0.023 0.000 10.352 0.002 -0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.901 -0.042 0.005 -0.040 0.024 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.002 -0.001 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.001 0.019 -0.009 0.024 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.002 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.001 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.001 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.019 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289280 Edisp (eV): -5.25075 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78932.64577 79135.70501-85662.93757 -311.26448 540.89384 118.55695 Hartree 83737.38415 83996.11285-78046.21032 -122.95642 253.49445 93.07038 E(xc) -1470.19944 -1470.37271 -1473.10131 -0.98290 1.55043 0.20476 Local ************************159363.29995 386.16445 -723.85175 -213.03727 n-local -843.90122 -837.48142 -853.30661 -2.18209 1.84825 0.66648 augment 206.62682 210.55720 218.81961 3.09207 -4.67070 0.20775 Kinetic 6061.44889 6104.06040 6244.15895 48.30807 -69.05582 0.45813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69591 -6.70732 -5.86028 0.03174 0.13372 -0.07623 ------------------------------------------------------------------------------------- Total 3.01465 -2.41269 -2.39894 0.21045 0.34241 0.05094 in kB 2.60226 -2.08264 -2.07077 0.18166 0.29557 0.04398 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.368E+01 -.640E+00 0.148E+03 -.286E+01 0.856E+00 -.149E+03 -.865E+00 -.216E+00 0.137E+01 -.561E-04 0.150E-03 0.635E-03 0.368E+01 -.639E+00 0.148E+03 -.286E+01 0.856E+00 -.149E+03 -.865E+00 -.216E+00 0.137E+01 0.539E-05 -.222E-03 0.604E-03 0.325E+01 -.261E+01 -.279E+03 -.345E+01 0.203E+01 0.278E+03 0.192E+00 0.599E+00 0.124E+01 0.626E-04 0.547E-04 -.152E-02 0.325E+01 -.261E+01 -.279E+03 -.345E+01 0.203E+01 0.278E+03 0.192E+00 0.599E+00 0.124E+01 0.634E-04 0.474E-04 -.152E-02 -.639E+01 -.117E+02 -.289E+03 0.508E+01 0.133E+02 0.284E+03 0.129E+01 -.151E+01 0.548E+01 -.389E-03 0.320E-03 -.301E-02 0.381E+01 0.478E+01 0.994E+03 -.529E+01 -.738E+01 -.100E+04 0.148E+01 0.258E+01 0.622E+01 0.937E-03 0.717E-03 0.143E-02 -.639E+01 -.117E+02 -.289E+03 0.508E+01 0.133E+02 0.284E+03 0.129E+01 -.151E+01 0.548E+01 -.405E-03 0.254E-03 -.308E-02 0.381E+01 0.478E+01 0.994E+03 -.529E+01 -.738E+01 -.100E+04 0.148E+01 0.258E+01 0.622E+01 0.708E-03 0.365E-03 0.269E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.354E+02 0.208E+02 0.863E+01 0.133E-02 0.140E-02 -.125E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.322E+02 -.283E+02 0.157E+02 -.197E-02 -.170E-02 0.159E-02 -.187E+03 0.105E+03 -.201E+03 0.222E+03 -.126E+03 0.192E+03 -.354E+02 0.208E+02 0.863E+01 0.132E-02 0.142E-02 -.115E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.188E+03 -.113E+04 0.322E+02 -.283E+02 0.157E+02 -.368E-03 -.372E-02 0.156E-02 -.333E+02 -.100E+03 -.831E+03 0.369E+02 0.113E+03 0.863E+03 -.360E+01 -.128E+02 -.315E+02 0.165E-03 0.962E-03 -.432E-03 -.499E+01 0.224E+03 0.127E+04 0.576E+01 -.264E+03 -.131E+04 -.757E+00 0.400E+02 0.360E+02 0.608E-03 -.456E-03 0.517E-02 -.333E+02 -.100E+03 -.831E+03 0.369E+02 0.113E+03 0.863E+03 -.360E+01 -.128E+02 -.315E+02 0.164E-03 0.932E-03 -.433E-03 -.499E+01 0.224E+03 0.127E+04 0.576E+01 -.264E+03 -.131E+04 -.757E+00 0.400E+02 0.360E+02 0.514E-03 -.312E-02 0.421E-02 0.737E+01 -.187E+03 0.767E+02 -.922E+01 0.223E+03 -.111E+03 0.185E+01 -.369E+02 0.345E+02 -.283E-03 0.196E-02 0.260E-02 0.554E+02 0.108E+03 0.495E+03 -.607E+02 -.122E+03 -.465E+03 0.523E+01 0.138E+02 -.298E+02 -.471E-03 0.198E-02 0.430E-03 0.737E+01 -.187E+03 0.767E+02 -.922E+01 0.223E+03 -.111E+03 0.185E+01 -.369E+02 0.345E+02 -.329E-03 0.178E-02 0.257E-02 0.554E+02 0.108E+03 0.495E+03 -.607E+02 -.122E+03 -.465E+03 0.523E+01 0.138E+02 -.298E+02 -.110E-02 0.317E-03 0.331E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.521E+01 0.534E-03 0.376E-03 -.825E-03 -.242E+03 -.963E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.362E-02 -.214E-02 0.239E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.255E+03 0.330E+02 0.277E+02 0.521E+01 0.511E-03 0.353E-03 -.928E-03 -.242E+03 -.963E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.187E+02 0.700E+01 -.166E-02 -.823E-03 0.313E-02 -.184E+02 -.227E+02 0.224E+03 0.951E+01 0.241E+02 -.262E+03 0.889E+01 -.136E+01 0.386E+02 -.141E-02 0.406E-03 0.412E-02 0.230E+02 0.359E+02 0.585E+03 -.155E+02 -.467E+02 -.559E+03 -.747E+01 0.108E+02 -.264E+02 0.361E-04 -.276E-02 -.226E-03 -.184E+02 -.227E+02 0.224E+03 0.951E+01 0.241E+02 -.262E+03 0.889E+01 -.136E+01 0.386E+02 -.149E-02 0.223E-04 0.429E-02 0.229E+02 0.359E+02 0.585E+03 -.155E+02 -.467E+02 -.559E+03 -.747E+01 0.108E+02 -.264E+02 0.977E-03 -.442E-02 -.511E-03 -.337E+02 0.291E+02 0.659E+02 0.710E+02 -.393E+02 -.467E+02 -.373E+02 0.101E+02 -.193E+02 -.200E-02 0.530E-02 -.461E-03 0.522E+02 -.559E+02 0.774E+03 -.775E+02 0.664E+02 -.766E+03 0.252E+02 -.105E+02 -.805E+01 0.343E-03 -.456E-02 0.244E-02 -.337E+02 0.291E+02 0.659E+02 0.710E+02 -.393E+02 -.467E+02 -.373E+02 0.101E+02 -.193E+02 -.220E-02 0.583E-02 -.593E-03 0.522E+02 -.560E+02 0.774E+03 -.775E+02 0.664E+02 -.766E+03 0.252E+02 -.105E+02 -.805E+01 0.112E-02 -.208E-02 0.231E-02 0.486E+02 -.251E+02 0.185E+03 -.692E+02 0.398E+02 -.157E+03 0.206E+02 -.147E+02 -.285E+02 -.225E-03 -.118E-03 0.186E-02 -.535E+02 -.802E+01 0.507E+03 0.385E+02 -.696E+01 -.482E+03 0.150E+02 0.150E+02 -.249E+02 0.100E-02 0.300E-03 0.550E-03 0.486E+02 -.251E+02 0.185E+03 -.692E+02 0.398E+02 -.157E+03 0.206E+02 -.147E+02 -.285E+02 -.238E-03 -.481E-03 0.843E-03 -.535E+02 -.802E+01 0.507E+03 0.385E+02 -.696E+01 -.482E+03 0.150E+02 0.150E+02 -.249E+02 0.183E-02 0.130E-03 0.139E-02 0.677E+01 -.319E+01 -.749E+03 -.235E+02 0.500E+01 0.777E+03 0.168E+02 -.179E+01 -.273E+02 0.260E-02 0.157E-03 -.277E-02 0.102E+02 0.571E+01 -.108E+04 -.268E+02 0.139E+02 0.111E+04 0.166E+02 -.196E+02 -.273E+02 0.164E-02 0.980E-04 -.615E-02 0.677E+01 -.319E+01 -.749E+03 -.235E+02 0.500E+01 0.777E+03 0.168E+02 -.179E+01 -.273E+02 0.259E-02 0.135E-03 -.275E-02 0.102E+02 0.571E+01 -.108E+04 -.268E+02 0.139E+02 0.111E+04 0.166E+02 -.196E+02 -.273E+02 0.164E-02 0.874E-04 -.616E-02 0.636E+01 0.142E+01 -.810E+03 0.780E+01 0.105E+01 0.838E+03 -.142E+02 -.246E+01 -.279E+02 0.262E-02 0.223E-04 -.395E-02 -.290E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.107E+04 -.367E+02 -.704E+01 -.938E+01 -.599E-03 0.283E-02 -.457E-02 0.636E+01 0.142E+01 -.810E+03 0.780E+01 0.105E+01 0.838E+03 -.142E+02 -.246E+01 -.279E+02 0.261E-02 0.477E-04 -.397E-02 -.290E+02 0.194E+02 -.106E+04 0.657E+02 -.124E+02 0.107E+04 -.367E+02 -.704E+01 -.938E+01 -.604E-03 0.283E-02 -.456E-02 -.153E+02 -.437E+02 -.109E+04 0.311E+02 0.530E+02 0.105E+04 -.158E+02 -.937E+01 0.372E+02 0.240E-02 0.950E-04 -.456E-02 0.759E+01 -.578E+01 -.424E+03 -.674E+01 0.173E+02 0.450E+03 -.860E+00 -.115E+02 -.261E+02 0.246E-03 0.466E-03 -.493E-02 -.153E+02 -.437E+02 -.109E+04 0.311E+02 0.530E+02 0.105E+04 -.158E+02 -.937E+01 0.372E+02 0.240E-02 0.102E-03 -.456E-02 0.759E+01 -.578E+01 -.424E+03 -.674E+01 0.173E+02 0.450E+03 -.860E+00 -.115E+02 -.261E+02 0.241E-03 0.518E-03 -.488E-02 0.144E+02 -.431E+02 -.306E+02 -.168E+02 0.485E+02 0.364E+02 0.244E+01 -.539E+01 -.578E+01 0.283E-04 -.951E-04 -.514E-04 0.285E+01 0.159E+02 0.173E+03 -.105E+01 -.189E+02 -.178E+03 -.182E+01 0.302E+01 0.478E+01 -.182E-03 0.190E-03 0.576E-03 0.144E+02 -.431E+02 -.306E+02 -.168E+02 0.485E+02 0.364E+02 0.244E+01 -.539E+01 -.578E+01 0.242E-04 -.122E-03 -.178E-04 0.285E+01 0.159E+02 0.173E+03 -.105E+01 -.189E+02 -.178E+03 -.182E+01 0.302E+01 0.478E+01 0.148E-03 -.219E-03 0.377E-03 -.464E+02 0.331E+02 -.194E+01 0.521E+02 -.380E+02 0.524E+01 -.570E+01 0.492E+01 -.328E+01 -.136E-04 0.589E-04 0.231E-03 0.383E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.501E+01 -.500E+01 0.189E+01 -.589E-04 0.122E-03 0.109E-03 -.464E+02 0.331E+02 -.194E+01 0.521E+02 -.380E+02 0.524E+01 -.570E+01 0.492E+01 -.328E+01 -.310E-04 0.168E-05 0.243E-03 0.383E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.501E+01 -.500E+01 0.189E+01 0.709E-04 -.273E-03 0.296E-03 0.516E+02 0.497E+02 0.559E+02 -.572E+02 -.549E+02 -.591E+02 0.559E+01 0.524E+01 0.319E+01 -.128E-03 0.146E-03 0.139E-03 -.365E+02 -.216E+02 0.115E+03 0.429E+02 0.252E+02 -.114E+03 -.630E+01 -.357E+01 -.651E+00 -.188E-04 -.262E-03 0.410E-03 0.516E+02 0.497E+02 0.559E+02 -.572E+02 -.549E+02 -.591E+02 0.559E+01 0.524E+01 0.319E+01 -.162E-03 0.230E-03 0.132E-03 -.365E+02 -.216E+02 0.115E+03 0.429E+02 0.252E+02 -.114E+03 -.630E+01 -.357E+01 -.651E+00 0.180E-03 0.901E-04 0.213E-03 0.343E+02 -.619E+02 0.176E+02 -.377E+02 0.693E+02 -.179E+02 0.340E+01 -.746E+01 0.264E+00 0.876E-04 -.120E-03 0.111E-03 -.115E+02 0.264E+02 0.192E+03 0.123E+02 -.322E+02 -.197E+03 -.847E+00 0.584E+01 0.456E+01 -.969E-04 -.513E-03 0.404E-03 0.343E+02 -.619E+02 0.176E+02 -.377E+02 0.693E+02 -.179E+02 0.340E+01 -.746E+01 0.264E+00 0.672E-04 -.655E-04 0.473E-04 -.115E+02 0.264E+02 0.192E+03 0.123E+02 -.322E+02 -.197E+03 -.847E+00 0.584E+01 0.456E+01 0.107E-03 0.136E-03 0.462E-03 -.676E+02 -.850E+01 0.651E+02 0.752E+02 0.851E+01 -.673E+02 -.756E+01 -.210E-01 0.221E+01 -.470E-04 -.572E-04 0.434E-03 -.203E+01 -.279E+01 0.159E+03 -.942E+00 0.331E+01 -.164E+03 0.297E+01 -.514E+00 0.463E+01 -.209E-03 0.428E-04 0.603E-04 -.676E+02 -.850E+01 0.651E+02 0.752E+02 0.851E+01 -.673E+02 -.756E+01 -.210E-01 0.221E+01 -.736E-04 -.129E-03 0.240E-03 -.203E+01 -.279E+01 0.159E+03 -.942E+00 0.331E+01 -.164E+03 0.297E+01 -.514E+00 0.463E+01 0.860E-04 0.301E-04 0.366E-03 0.306E+02 0.328E+02 0.829E+02 -.331E+02 -.372E+02 -.869E+02 0.242E+01 0.437E+01 0.400E+01 0.688E-04 0.129E-03 0.581E-03 -.610E+02 -.380E+02 0.109E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.127E+01 -.706E-05 0.888E-05 0.258E-03 0.306E+02 0.328E+02 0.829E+02 -.331E+02 -.372E+02 -.869E+02 0.242E+01 0.437E+01 0.400E+01 0.896E-04 0.111E-03 0.277E-03 -.610E+02 -.380E+02 0.109E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.417E+01 0.127E+01 0.570E-05 0.492E-04 0.369E-03 0.530E+01 -.162E+02 -.446E+02 -.660E+01 0.201E+02 0.393E+02 0.133E+01 -.390E+01 0.531E+01 0.625E-04 0.595E-04 -.578E-03 0.155E+02 0.674E+02 -.155E+03 -.162E+02 -.749E+02 0.153E+03 0.769E+00 0.754E+01 0.187E+01 0.118E-03 0.179E-04 -.801E-03 0.530E+01 -.162E+02 -.446E+02 -.660E+01 0.201E+02 0.393E+02 0.133E+01 -.390E+01 0.531E+01 0.616E-04 0.554E-04 -.572E-03 0.155E+02 0.674E+02 -.155E+03 -.162E+02 -.749E+02 0.153E+03 0.769E+00 0.754E+01 0.187E+01 0.117E-03 0.179E-04 -.804E-03 -.490E+02 0.146E+02 -.975E+02 0.551E+02 -.185E+02 0.959E+02 -.605E+01 0.388E+01 0.165E+01 -.232E-04 0.463E-04 -.555E-03 -.485E+02 -.148E+02 -.140E+03 0.543E+02 0.168E+02 0.137E+03 -.578E+01 -.205E+01 0.369E+01 -.103E-04 -.939E-05 -.752E-03 -.490E+02 0.146E+02 -.975E+02 0.551E+02 -.185E+02 0.959E+02 -.605E+01 0.388E+01 0.165E+01 -.242E-04 0.406E-04 -.553E-03 -.485E+02 -.148E+02 -.140E+03 0.543E+02 0.168E+02 0.137E+03 -.578E+01 -.205E+01 0.369E+01 -.108E-04 -.113E-04 -.754E-03 0.418E+02 0.188E+02 -.111E+03 -.473E+02 -.227E+02 0.110E+03 0.552E+01 0.394E+01 0.151E+01 -.497E-04 -.586E-04 -.655E-03 0.718E+02 -.292E+02 -.208E+03 -.792E+02 0.323E+02 0.211E+03 0.729E+01 -.312E+01 -.263E+01 -.314E-04 0.148E-03 -.715E-03 0.418E+02 0.188E+02 -.111E+03 -.473E+02 -.227E+02 0.110E+03 0.552E+01 0.394E+01 0.151E+01 -.500E-04 -.530E-04 -.657E-03 0.718E+02 -.292E+02 -.208E+03 -.792E+02 0.323E+02 0.211E+03 0.729E+01 -.312E+01 -.263E+01 -.313E-04 0.148E-03 -.714E-03 -.347E+01 -.173E+02 -.510E+02 0.457E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.546E+01 0.106E-03 0.118E-03 -.605E-03 0.584E+01 0.490E+02 -.130E+03 -.754E+01 -.550E+02 0.126E+03 0.167E+01 0.592E+01 0.389E+01 -.104E-03 -.180E-03 -.997E-03 -.347E+01 -.173E+02 -.510E+02 0.457E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.546E+01 0.104E-03 0.122E-03 -.613E-03 0.584E+01 0.490E+02 -.130E+03 -.754E+01 -.550E+02 0.126E+03 0.167E+01 0.592E+01 0.389E+01 -.105E-03 -.180E-03 -.994E-03 0.633E+02 -.441E+02 -.222E+03 -.695E+02 0.483E+02 0.225E+03 0.626E+01 -.423E+01 -.369E+01 -.178E-03 0.131E-03 -.408E-03 0.383E+02 0.666E+01 -.611E+01 -.449E+02 -.776E+01 0.177E+01 0.657E+01 0.111E+01 0.432E+01 0.139E-05 -.259E-04 -.455E-03 0.633E+02 -.441E+02 -.222E+03 -.695E+02 0.483E+02 0.225E+03 0.626E+01 -.423E+01 -.369E+01 -.178E-03 0.132E-03 -.408E-03 0.383E+02 0.666E+01 -.611E+01 -.449E+02 -.776E+01 0.177E+01 0.657E+01 0.111E+01 0.432E+01 -.112E-05 -.163E-04 -.441E-03 -.343E+02 0.504E+02 -.239E+03 0.377E+02 -.560E+02 0.244E+03 -.342E+01 0.557E+01 -.528E+01 0.206E-03 -.109E-03 -.456E-03 -.321E+02 0.206E+02 -.109E+02 0.384E+02 -.232E+02 0.713E+01 -.627E+01 0.252E+01 0.379E+01 0.184E-04 0.210E-05 -.434E-03 -.343E+02 0.504E+02 -.239E+03 0.377E+02 -.560E+02 0.244E+03 -.342E+01 0.557E+01 -.528E+01 0.206E-03 -.110E-03 -.456E-03 -.321E+02 0.206E+02 -.109E+02 0.384E+02 -.232E+02 0.713E+01 -.627E+01 0.252E+01 0.379E+01 0.188E-04 -.658E-05 -.449E-03 ----------------------------------------------------------------------------------------------- 0.203E+02 0.501E+02 0.105E+03 0.384E-12 -.483E-12 -.172E-11 -.203E+02 -.502E+02 -.105E+03 0.120E-01 0.594E-02 -.282E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14591 -0.10646 15.12518 -0.022871 0.004412 0.000691 3.45933 4.84383 15.12518 -0.022871 0.004412 0.000691 6.91760 9.11765 21.19451 -0.011840 0.009292 -0.017994 3.31237 4.16735 21.19451 -0.011840 0.009292 -0.017994 3.16726 8.14915 18.89044 -0.008001 0.020128 -0.001553 3.83759 1.61977 12.60800 0.001169 -0.011279 -0.033623 6.77249 3.19885 18.89044 -0.008001 0.020128 -0.001553 0.23235 6.57007 12.60800 0.001169 -0.011279 -0.033623 0.81537 2.40009 18.72174 -0.005047 0.004899 -0.016649 6.37515 7.56659 12.37871 -0.000243 0.006415 -0.008585 4.42061 7.35038 18.72174 -0.005047 0.004899 -0.016649 2.76991 2.61629 12.37871 -0.000243 0.006415 -0.008585 3.23635 8.79722 20.30357 0.007520 -0.002262 -0.012563 3.85749 0.52919 11.66593 0.011237 -0.007242 -0.009930 6.84159 3.84693 20.30357 0.007520 -0.002262 -0.012563 0.25225 5.47948 11.66593 0.011237 -0.007242 -0.009930 3.04994 9.20170 17.90789 0.002045 -0.024528 0.029667 3.60852 1.02140 14.04558 0.014171 0.002327 0.047431 6.65518 4.25141 17.90789 0.002045 -0.024528 0.029667 0.00329 5.97169 14.04558 0.014171 0.002327 0.047431 2.01474 7.21031 18.90598 0.001242 0.025324 0.001043 5.16935 2.33513 12.69823 -0.012351 -0.007282 -0.004408 5.61998 2.26001 18.90598 0.001242 0.025324 0.001043 1.56412 7.28543 12.69823 -0.012351 -0.007282 -0.004408 1.25495 0.75007 16.42545 0.008620 0.011563 0.012267 5.38806 8.88606 14.30597 0.013581 -0.017558 0.027733 4.86018 5.70036 16.42545 0.008620 0.011563 0.012267 1.78283 3.93577 14.30597 0.013581 -0.017558 0.027733 2.02844 5.03065 16.80075 0.011320 0.000901 -0.016536 4.86304 4.74257 13.74593 -0.006613 -0.013875 -0.003333 5.63368 0.08035 16.80075 0.011320 0.000901 -0.016536 1.25780 9.69287 13.74593 -0.006613 -0.013875 -0.003333 0.52761 7.80574 15.84361 0.016480 -0.008636 -0.009407 6.62257 1.92809 14.72007 0.018980 -0.012909 0.033602 4.13285 2.85544 15.84361 0.016480 -0.008636 -0.009407 3.01734 6.87838 14.72007 0.018980 -0.012909 0.033602 1.17511 0.62179 20.57955 0.022586 -0.001145 -0.007444 1.31018 7.94444 21.91609 0.002819 -0.017647 0.026282 4.78034 5.57209 20.57955 0.022586 -0.001145 -0.007444 4.91542 2.99415 21.91609 0.002819 -0.017647 0.026282 1.69853 5.41498 20.77934 0.006845 -0.000092 -0.014414 2.01232 2.74251 22.07216 -0.021015 0.002129 0.001136 5.30377 0.46469 20.77934 0.006845 -0.000092 -0.014414 5.61755 7.69280 22.07216 -0.021015 0.002129 0.001136 3.42780 5.06414 23.14581 0.010476 0.001030 -0.010134 3.24531 3.24976 19.42961 -0.003805 -0.022337 -0.025955 7.03303 0.11385 23.14581 0.010476 0.001030 -0.010134 6.85055 8.20005 19.42961 -0.003805 -0.022337 -0.025955 0.97682 1.37209 17.12333 -0.001430 0.007078 -0.003008 5.71144 8.36426 13.47015 -0.007323 0.003096 -0.023640 4.58206 6.32238 17.12333 -0.001430 0.007078 -0.003008 2.10621 3.41396 13.47015 -0.007323 0.003096 -0.023640 1.92782 0.17305 16.83910 0.007548 -0.015352 0.002448 4.70984 9.57266 14.03548 -0.017260 0.013593 -0.018977 5.53306 5.12334 16.83910 0.007548 -0.015352 0.002448 1.10460 4.62237 14.03548 -0.017260 0.013593 -0.018977 1.35516 4.43028 16.42283 -0.018700 0.017712 0.006649 5.73696 5.22195 13.83089 -0.000464 -0.002669 -0.000830 4.96039 9.38058 16.42283 -0.018700 0.017712 0.006649 2.13173 0.27165 13.83089 -0.000464 -0.002669 -0.000830 1.60469 5.91367 16.75804 -0.008006 0.003145 -0.000868 4.99143 3.95469 13.14682 -0.009540 -0.009203 0.003643 5.20993 0.96337 16.75804 -0.008006 0.003145 -0.000868 1.38619 8.90498 13.14682 -0.009540 -0.009203 0.003643 1.47558 7.80443 15.56127 -0.016501 0.006650 0.000357 6.05933 2.04051 13.84366 -0.017480 0.002497 -0.030027 5.08082 2.85413 15.56127 -0.016501 0.006650 0.000357 2.45409 6.99080 13.84366 -0.017480 0.002497 -0.030027 0.16263 7.10484 15.18445 0.016634 -0.006617 0.002194 0.23712 2.43665 14.55631 0.005874 0.006875 -0.003739 3.76786 2.15454 15.18445 0.016634 -0.006617 0.002194 3.84236 7.38694 14.55631 0.005874 0.006875 -0.003739 0.98212 1.21089 19.77294 0.022786 0.020279 0.018232 1.22013 6.99045 21.66630 0.003052 -0.015964 0.012592 4.58735 6.16118 19.77294 0.022786 0.020279 0.018232 4.82536 2.04016 21.66630 0.003052 -0.015964 0.012592 1.99297 0.09523 20.34527 0.019806 0.002334 -0.000144 2.11829 8.22166 21.38481 -0.011067 -0.013805 0.006221 5.59821 5.04552 20.34527 0.019806 0.002334 -0.000144 5.72353 3.27136 21.38481 -0.011067 -0.013805 0.006221 0.89815 4.84350 20.54554 0.014821 0.006333 0.001724 1.15736 3.09799 22.36937 -0.012804 -0.014591 -0.027194 4.50338 -0.10679 20.54554 0.014821 0.006333 0.001724 4.76259 8.04829 22.36937 -0.012804 -0.014591 -0.027194 1.85707 6.00786 19.97092 0.005319 0.003944 0.021394 1.76146 1.93361 21.53229 -0.020728 0.014408 0.022392 5.46230 1.05756 19.97092 0.005319 0.003944 0.021394 5.36669 6.88391 21.53229 -0.020728 0.014408 0.022392 2.70384 5.53459 23.59349 -0.003192 -0.011221 -0.005360 2.43408 3.10552 18.88739 0.001555 0.018853 0.009805 6.30908 0.58430 23.59349 -0.003192 -0.011221 -0.005360 6.03932 8.05581 18.88739 0.001555 0.018853 0.009805 0.19628 -0.52454 23.77970 -0.006091 0.017016 0.014917 0.43761 7.87470 18.94010 -0.004114 0.003981 0.003895 3.80152 4.42575 23.77970 -0.006091 0.017016 0.014917 4.04285 2.92441 18.94010 -0.004114 0.003981 0.003895 ----------------------------------------------------------------------------------- total drift: 0.000617 -0.001999 0.001774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6039151856 eV energy without entropy= -504.5917662601 energy(sigma->0) = -504.59784072 d Force = 0.1009144E-02[ 0.815E-03, 0.120E-02] d Energy = 0.1008321E-02 0.824E-06 d Force = 0.1712731E-01[ 0.245E-01, 0.973E-02] d Ewald = 0.1712818E-01-0.863E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001008 1 .order -0.001009 -0.001204 -0.000815 (g-gl).g = 0.421E-02 g.g = 0.434E-02 gl.gl = 0.407E-02 g(Force) = 0.434E-02 g(Stress)= 0.000E+00 ortho = 0.331E-04 gamma = 1.03546 trial = 0.27494 opt step = 0.85107 (harmonic = 0.85107) maximal distance =0.00722068 next E = -504.604770 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5428669E-02 (-0.2596982E+00) number of electron 319.9999983 magnetization augmentation part 24.2884779 magnetization free energy = -0.499347737536E+03 energy without entropy= -0.499336135320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5123087E-02 (-0.5590112E-02) number of electron 319.9999983 magnetization augmentation part 24.2840678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 0.9050 free energy = -0.499352860623E+03 energy without entropy= -0.499339670973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1024968E-03 (-0.1293616E-03) number of electron 319.9999983 magnetization augmentation part 24.2976269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 0.9533 0.4929 free energy = -0.499352963120E+03 energy without entropy= -0.499344556566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2968669E-03 (-0.7025281E-04) number of electron 319.9999983 magnetization augmentation part 24.2814440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.8691 0.9576 0.2467 free energy = -0.499352666253E+03 energy without entropy= -0.499338496400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2041021E-03 (-0.4539756E-04) number of electron 319.9999983 magnetization augmentation part 24.2902273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 2.2254 1.0144 1.0144 0.2416 free energy = -0.499352462151E+03 energy without entropy= -0.499341077598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1435361E-05 (-0.1225251E-04) number of electron 319.9999983 magnetization augmentation part 24.2880953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.3217 1.0871 1.0871 0.7849 0.2409 free energy = -0.499352463586E+03 energy without entropy= -0.499340364763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3248933E-06 (-0.3454412E-05) number of electron 319.9999983 magnetization augmentation part 24.2880953 magnetization free energy = -0.499352463911E+03 energy without entropy= -0.499340597830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5469 2 -41.5469 3 -44.5180 4 -44.5180 5 -99.8677 6 -95.9918 7 -99.8677 8 -95.9912 9 -79.6614 10 -75.6686 11 -79.6614 12 -75.6700 13 -79.8680 14 -75.2805 15 -79.8680 16 -75.2786 17 -79.2029 18 -76.1500 19 -79.2029 20 -76.1499 21 -79.5448 22 -75.9264 23 -79.5448 24 -75.9250 25 -78.3748 26 -77.0480 27 -78.3748 28 -77.0481 29 -78.5775 30 -76.5285 31 -78.5775 32 -76.5284 33 -77.5212 34 -77.3507 35 -77.5212 36 -77.3507 37 -80.5975 38 -80.5672 39 -80.5975 40 -80.5672 41 -80.4608 42 -80.8299 43 -80.4608 44 -80.8299 45 -81.7220 46 -79.8035 47 -81.7220 48 -79.8035 49 -42.3133 50 -39.4911 51 -42.3133 52 -39.4913 53 -42.1119 54 -40.2539 55 -42.1119 56 -40.2539 57 -42.3324 58 -39.7597 59 -42.3324 60 -39.7597 61 -42.2702 62 -39.7176 63 -42.2702 64 -39.7173 65 -41.2458 66 -39.6376 67 -41.2458 68 -39.6374 69 -40.1694 70 -41.1021 71 -40.1695 72 -41.1021 73 -43.3959 74 -44.1008 75 -43.3959 76 -44.1008 77 -43.8804 78 -43.7683 79 -43.8804 80 -43.7683 81 -43.5002 82 -44.9179 83 -43.5002 84 -44.9179 85 -43.3833 86 -43.8358 87 -43.3833 88 -43.8358 89 -45.5935 90 -43.2019 91 -45.5935 92 -43.2019 93 -45.4762 94 -43.0725 95 -45.4762 96 -43.0725 E-fermi : -1.8101 XC(G=0): -4.3235 alpha+bet : -3.1374 Fermi energy: -1.8101461871 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3053 2.00000 2 -28.2880 2.00000 3 -26.4007 2.00000 4 -26.3937 2.00000 5 -25.6300 2.00000 6 -25.5890 2.00000 7 -25.3667 2.00000 8 -25.3380 2.00000 9 -25.2301 2.00000 10 -25.0778 2.00000 11 -24.9195 2.00000 12 -24.9095 2.00000 13 -24.4758 2.00000 14 -24.4715 2.00000 15 -24.4126 2.00000 16 -24.3919 2.00000 17 -24.1543 2.00000 18 -24.1517 2.00000 19 -24.1264 2.00000 20 -24.1134 2.00000 21 -23.9457 2.00000 22 -23.8277 2.00000 23 -23.3317 2.00000 24 -23.3167 2.00000 25 -23.1245 2.00000 26 -23.1125 2.00000 27 -22.1861 2.00000 28 -22.1830 2.00000 29 -21.8316 2.00000 30 -21.8302 2.00000 31 -21.5788 2.00000 32 -21.4948 2.00000 33 -21.2131 2.00000 34 -21.1140 2.00000 35 -20.3234 2.00000 36 -20.2817 2.00000 37 -20.2560 2.00000 38 -20.2189 2.00000 39 -20.1024 2.00000 40 -20.0178 2.00000 41 -14.6489 2.00000 42 -14.3040 2.00000 43 -14.2867 2.00000 44 -14.2193 2.00000 45 -13.6600 2.00000 46 -13.5021 2.00000 47 -13.2770 2.00000 48 -13.2097 2.00000 49 -13.1534 2.00000 50 -12.8213 2.00000 51 -12.7922 2.00000 52 -12.6678 2.00000 53 -12.5711 2.00000 54 -12.5018 2.00000 55 -11.8798 2.00000 56 -11.7210 2.00000 57 -11.5518 2.00000 58 -11.4571 2.00000 59 -11.4007 2.00000 60 -11.3245 2.00000 61 -11.2700 2.00000 62 -11.1170 2.00000 63 -11.0391 2.00000 64 -10.9890 2.00000 65 -10.8172 2.00000 66 -10.7730 2.00000 67 -10.6118 2.00000 68 -10.5944 2.00000 69 -10.4398 2.00000 70 -10.3543 2.00000 71 -10.2182 2.00000 72 -10.0714 2.00000 73 -10.0218 2.00000 74 -9.9805 2.00000 75 -9.9500 2.00000 76 -9.9153 2.00000 77 -9.8714 2.00000 78 -9.7610 2.00000 79 -9.6645 2.00000 80 -9.5912 2.00000 81 -9.5818 2.00000 82 -9.5134 2.00000 83 -9.4435 2.00000 84 -9.4034 2.00000 85 -9.1510 2.00000 86 -8.6959 2.00000 87 -8.6647 2.00000 88 -8.5127 2.00000 89 -8.4879 2.00000 90 -8.3804 2.00000 91 -8.3190 2.00000 92 -8.2889 2.00000 93 -8.2426 2.00000 94 -8.1932 2.00000 95 -8.1356 2.00000 96 -8.1204 2.00000 97 -7.9926 2.00000 98 -7.9772 2.00000 99 -7.8912 2.00000 100 -7.8171 2.00000 101 -7.7812 2.00000 102 -7.7610 2.00000 103 -7.7305 2.00000 104 -7.7190 2.00000 105 -7.6605 2.00000 106 -7.6503 2.00000 107 -7.6320 2.00000 108 -7.5664 2.00000 109 -7.5503 2.00000 110 -7.5130 2.00000 111 -7.4976 2.00000 112 -7.4479 2.00000 113 -7.4310 2.00000 114 -7.2305 2.00000 115 -7.0990 2.00000 116 -6.9455 2.00000 117 -6.7667 2.00000 118 -6.7353 2.00000 119 -6.7030 2.00000 120 -6.6718 2.00000 121 -6.6311 2.00000 122 -6.5978 2.00000 123 -6.4971 2.00000 124 -6.4186 2.00000 125 -6.2616 2.00000 126 -6.1090 2.00000 127 -6.0115 2.00000 128 -5.9957 2.00000 129 -5.9246 2.00000 130 -5.9236 2.00000 131 -5.8763 2.00000 132 -5.8033 2.00000 133 -5.3966 2.00000 134 -5.3263 2.00000 135 -5.2545 2.00000 136 -5.2050 2.00000 137 -5.0187 2.00000 138 -4.9611 2.00000 139 -4.8647 2.00000 140 -4.7280 2.00000 141 -4.5357 2.00000 142 -4.4474 2.00000 143 -4.3965 2.00000 144 -4.2873 2.00000 145 -4.2212 2.00000 146 -4.1543 2.00000 147 -3.9119 2.00000 148 -3.8853 2.00000 149 -3.7578 2.00000 150 -3.7552 2.00000 151 -3.6609 2.00000 152 -3.6510 2.00000 153 -3.4533 2.00000 154 -3.3759 2.00000 155 -2.4530 2.00000 156 -2.3798 2.00000 157 -2.1960 2.00000 158 -2.1028 2.00000 159 -1.8937 1.98194 160 -1.8615 1.85359 161 -1.7908 0.58479 162 -0.5745 0.00000 163 -0.0512 0.00000 164 -0.0418 0.00000 165 0.6364 0.00000 166 1.0161 0.00000 167 1.4642 0.00000 168 1.5684 0.00000 169 1.7616 0.00000 170 1.8661 0.00000 171 2.0418 0.00000 172 2.1671 0.00000 173 2.4457 0.00000 174 2.4688 0.00000 175 2.6555 0.00000 176 2.6971 0.00000 177 2.8160 0.00000 178 2.8947 0.00000 179 2.9581 0.00000 180 3.0574 0.00000 181 3.0725 0.00000 182 3.1795 0.00000 183 3.1911 0.00000 184 3.2955 0.00000 185 3.3559 0.00000 186 3.4751 0.00000 187 3.5177 0.00000 188 3.6161 0.00000 189 3.6588 0.00000 190 3.7806 0.00000 191 3.8139 0.00000 192 4.0035 0.00000 193 4.0374 0.00000 194 4.1538 0.00000 195 4.1762 0.00000 196 4.2401 0.00000 197 4.3246 0.00000 198 4.3441 0.00000 199 4.4959 0.00000 200 4.5761 0.00000 201 4.5895 0.00000 202 4.7242 0.00000 203 4.9272 0.00000 204 4.9291 0.00000 205 4.9958 0.00000 206 5.0610 0.00000 207 5.1270 0.00000 208 5.2372 0.00000 209 5.3164 0.00000 210 5.3411 0.00000 211 5.4048 0.00000 212 5.4115 0.00000 213 5.4631 0.00000 214 5.6178 0.00000 215 5.6225 0.00000 216 5.6527 0.00000 217 5.7095 0.00000 218 5.7168 0.00000 219 5.7814 0.00000 220 5.8728 0.00000 221 5.8920 0.00000 222 5.9349 0.00000 223 5.9828 0.00000 224 6.0508 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2988 2.00000 2 -28.2901 2.00000 3 -26.3988 2.00000 4 -26.3953 2.00000 5 -25.6203 2.00000 6 -25.5998 2.00000 7 -25.3609 2.00000 8 -25.3473 2.00000 9 -25.1939 2.00000 10 -25.1133 2.00000 11 -24.9323 2.00000 12 -24.9286 2.00000 13 -24.5276 2.00000 14 -24.5190 2.00000 15 -24.4067 2.00000 16 -24.3963 2.00000 17 -24.2063 2.00000 18 -24.1981 2.00000 19 -24.0264 2.00000 20 -23.9986 2.00000 21 -23.9054 2.00000 22 -23.8302 2.00000 23 -23.3316 2.00000 24 -23.3240 2.00000 25 -23.1197 2.00000 26 -23.1135 2.00000 27 -22.1827 2.00000 28 -22.1809 2.00000 29 -21.8565 2.00000 30 -21.8554 2.00000 31 -21.5376 2.00000 32 -21.4946 2.00000 33 -21.1837 2.00000 34 -21.1370 2.00000 35 -20.3041 2.00000 36 -20.2798 2.00000 37 -20.2654 2.00000 38 -20.2502 2.00000 39 -20.0733 2.00000 40 -20.0314 2.00000 41 -14.6288 2.00000 42 -14.4466 2.00000 43 -14.2975 2.00000 44 -14.2903 2.00000 45 -13.6514 2.00000 46 -13.5604 2.00000 47 -13.2815 2.00000 48 -13.2284 2.00000 49 -12.9807 2.00000 50 -12.9728 2.00000 51 -12.8965 2.00000 52 -12.7791 2.00000 53 -12.5082 2.00000 54 -12.3505 2.00000 55 -11.8341 2.00000 56 -11.7952 2.00000 57 -11.4791 2.00000 58 -11.4434 2.00000 59 -11.2509 2.00000 60 -11.2174 2.00000 61 -11.1564 2.00000 62 -11.0923 2.00000 63 -10.9980 2.00000 64 -10.9458 2.00000 65 -10.8100 2.00000 66 -10.7145 2.00000 67 -10.6675 2.00000 68 -10.6047 2.00000 69 -10.4789 2.00000 70 -10.4259 2.00000 71 -10.1507 2.00000 72 -10.0390 2.00000 73 -10.0038 2.00000 74 -9.9698 2.00000 75 -9.9471 2.00000 76 -9.9050 2.00000 77 -9.8079 2.00000 78 -9.7859 2.00000 79 -9.7274 2.00000 80 -9.6843 2.00000 81 -9.5457 2.00000 82 -9.4709 2.00000 83 -9.4541 2.00000 84 -9.3700 2.00000 85 -9.1100 2.00000 86 -8.8250 2.00000 87 -8.6579 2.00000 88 -8.5364 2.00000 89 -8.4849 2.00000 90 -8.4028 2.00000 91 -8.3422 2.00000 92 -8.3226 2.00000 93 -8.1945 2.00000 94 -8.1804 2.00000 95 -8.0919 2.00000 96 -8.0722 2.00000 97 -7.9629 2.00000 98 -7.9598 2.00000 99 -7.9532 2.00000 100 -7.9172 2.00000 101 -7.8505 2.00000 102 -7.8251 2.00000 103 -7.7660 2.00000 104 -7.7317 2.00000 105 -7.6988 2.00000 106 -7.6174 2.00000 107 -7.6099 2.00000 108 -7.5512 2.00000 109 -7.5373 2.00000 110 -7.5283 2.00000 111 -7.4668 2.00000 112 -7.4644 2.00000 113 -7.3897 2.00000 114 -7.3438 2.00000 115 -7.0123 2.00000 116 -6.9821 2.00000 117 -6.7681 2.00000 118 -6.7486 2.00000 119 -6.6810 2.00000 120 -6.6476 2.00000 121 -6.6453 2.00000 122 -6.6177 2.00000 123 -6.3723 2.00000 124 -6.3719 2.00000 125 -6.2308 2.00000 126 -6.1498 2.00000 127 -6.1210 2.00000 128 -6.0655 2.00000 129 -5.9248 2.00000 130 -5.9178 2.00000 131 -5.9059 2.00000 132 -5.8992 2.00000 133 -5.4305 2.00000 134 -5.3791 2.00000 135 -5.2350 2.00000 136 -5.1957 2.00000 137 -4.9994 2.00000 138 -4.9751 2.00000 139 -4.8538 2.00000 140 -4.7885 2.00000 141 -4.5077 2.00000 142 -4.4749 2.00000 143 -4.3369 2.00000 144 -4.2871 2.00000 145 -4.2295 2.00000 146 -4.2164 2.00000 147 -3.9074 2.00000 148 -3.9060 2.00000 149 -3.7464 2.00000 150 -3.7337 2.00000 151 -3.6707 2.00000 152 -3.6699 2.00000 153 -3.4243 2.00000 154 -3.3844 2.00000 155 -2.4252 2.00000 156 -2.3897 2.00000 157 -2.1691 2.00000 158 -2.1234 2.00000 159 -1.8921 1.97958 160 -1.8762 1.93813 161 -1.4492 0.00000 162 -0.7016 0.00000 163 -0.0087 0.00000 164 0.2328 0.00000 165 0.4402 0.00000 166 0.9226 0.00000 167 1.1420 0.00000 168 1.5203 0.00000 169 1.5990 0.00000 170 1.8342 0.00000 171 2.1492 0.00000 172 2.3279 0.00000 173 2.4068 0.00000 174 2.5177 0.00000 175 2.6446 0.00000 176 2.7244 0.00000 177 2.8079 0.00000 178 2.9037 0.00000 179 3.0986 0.00000 180 3.1437 0.00000 181 3.2387 0.00000 182 3.3057 0.00000 183 3.3106 0.00000 184 3.3402 0.00000 185 3.3681 0.00000 186 3.3991 0.00000 187 3.5208 0.00000 188 3.6574 0.00000 189 3.7800 0.00000 190 3.8420 0.00000 191 3.8434 0.00000 192 3.9232 0.00000 193 4.0410 0.00000 194 4.1152 0.00000 195 4.1275 0.00000 196 4.3531 0.00000 197 4.4623 0.00000 198 4.4911 0.00000 199 4.5406 0.00000 200 4.6081 0.00000 201 4.6586 0.00000 202 4.7523 0.00000 203 4.8139 0.00000 204 4.8335 0.00000 205 4.8612 0.00000 206 5.0281 0.00000 207 5.0439 0.00000 208 5.1594 0.00000 209 5.1713 0.00000 210 5.2895 0.00000 211 5.3999 0.00000 212 5.4054 0.00000 213 5.4634 0.00000 214 5.4949 0.00000 215 5.5780 0.00000 216 5.5798 0.00000 217 5.6768 0.00000 218 5.8130 0.00000 219 5.8135 0.00000 220 5.8475 0.00000 221 5.9149 0.00000 222 5.9293 0.00000 223 5.9992 0.00000 224 6.0951 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2967 2.00000 2 -28.2967 2.00000 3 -26.3972 2.00000 4 -26.3972 2.00000 5 -25.6065 2.00000 6 -25.6065 2.00000 7 -25.3819 2.00000 8 -25.3819 2.00000 9 -25.1047 2.00000 10 -25.1047 2.00000 11 -24.9403 2.00000 12 -24.9403 2.00000 13 -24.4740 2.00000 14 -24.4740 2.00000 15 -24.4028 2.00000 16 -24.4019 2.00000 17 -24.1541 2.00000 18 -24.1541 2.00000 19 -24.1217 2.00000 20 -24.1217 2.00000 21 -23.8795 2.00000 22 -23.8795 2.00000 23 -23.3244 2.00000 24 -23.3244 2.00000 25 -23.1192 2.00000 26 -23.1192 2.00000 27 -22.1847 2.00000 28 -22.1846 2.00000 29 -21.8316 2.00000 30 -21.8315 2.00000 31 -21.5354 2.00000 32 -21.5353 2.00000 33 -21.1676 2.00000 34 -21.1675 2.00000 35 -20.2985 2.00000 36 -20.2973 2.00000 37 -20.2380 2.00000 38 -20.2371 2.00000 39 -20.0612 2.00000 40 -20.0609 2.00000 41 -14.4908 2.00000 42 -14.4908 2.00000 43 -14.2944 2.00000 44 -14.2944 2.00000 45 -13.3978 2.00000 46 -13.3978 2.00000 47 -13.3283 2.00000 48 -13.3283 2.00000 49 -13.0338 2.00000 50 -13.0338 2.00000 51 -12.7301 2.00000 52 -12.7301 2.00000 53 -12.5965 2.00000 54 -12.5965 2.00000 55 -11.6937 2.00000 56 -11.6937 2.00000 57 -11.5233 2.00000 58 -11.5233 2.00000 59 -11.3389 2.00000 60 -11.3389 2.00000 61 -11.2202 2.00000 62 -11.2202 2.00000 63 -11.0042 2.00000 64 -11.0041 2.00000 65 -10.7641 2.00000 66 -10.7636 2.00000 67 -10.6237 2.00000 68 -10.6237 2.00000 69 -10.5522 2.00000 70 -10.5522 2.00000 71 -10.1011 2.00000 72 -10.1011 2.00000 73 -9.9989 2.00000 74 -9.9988 2.00000 75 -9.8927 2.00000 76 -9.8927 2.00000 77 -9.6857 2.00000 78 -9.6857 2.00000 79 -9.6512 2.00000 80 -9.6511 2.00000 81 -9.5852 2.00000 82 -9.5852 2.00000 83 -9.4808 2.00000 84 -9.4808 2.00000 85 -8.9633 2.00000 86 -8.9632 2.00000 87 -8.5429 2.00000 88 -8.5429 2.00000 89 -8.4228 2.00000 90 -8.4228 2.00000 91 -8.3047 2.00000 92 -8.3046 2.00000 93 -8.2559 2.00000 94 -8.2559 2.00000 95 -8.0910 2.00000 96 -8.0908 2.00000 97 -7.9714 2.00000 98 -7.9713 2.00000 99 -7.8584 2.00000 100 -7.8584 2.00000 101 -7.8126 2.00000 102 -7.8126 2.00000 103 -7.6609 2.00000 104 -7.6609 2.00000 105 -7.6296 2.00000 106 -7.6296 2.00000 107 -7.5521 2.00000 108 -7.5519 2.00000 109 -7.5394 2.00000 110 -7.5392 2.00000 111 -7.5271 2.00000 112 -7.5269 2.00000 113 -7.3517 2.00000 114 -7.3516 2.00000 115 -7.0750 2.00000 116 -7.0748 2.00000 117 -6.8262 2.00000 118 -6.8261 2.00000 119 -6.6490 2.00000 120 -6.6489 2.00000 121 -6.6096 2.00000 122 -6.6092 2.00000 123 -6.4197 2.00000 124 -6.4195 2.00000 125 -6.1155 2.00000 126 -6.1153 2.00000 127 -6.0516 2.00000 128 -6.0516 2.00000 129 -5.9335 2.00000 130 -5.9335 2.00000 131 -5.8409 2.00000 132 -5.8409 2.00000 133 -5.3430 2.00000 134 -5.3429 2.00000 135 -5.2374 2.00000 136 -5.2373 2.00000 137 -4.9896 2.00000 138 -4.9896 2.00000 139 -4.7834 2.00000 140 -4.7833 2.00000 141 -4.4834 2.00000 142 -4.4834 2.00000 143 -4.3344 2.00000 144 -4.3343 2.00000 145 -4.2259 2.00000 146 -4.2257 2.00000 147 -3.9016 2.00000 148 -3.9009 2.00000 149 -3.7286 2.00000 150 -3.7277 2.00000 151 -3.6888 2.00000 152 -3.6882 2.00000 153 -3.4090 2.00000 154 -3.4090 2.00000 155 -2.4105 2.00000 156 -2.4098 2.00000 157 -2.1499 2.00000 158 -2.1490 2.00000 159 -1.8818 1.95733 160 -1.8806 1.95366 161 -1.3907 0.00000 162 -1.3907 0.00000 163 0.3026 0.00000 164 0.3026 0.00000 165 1.0903 0.00000 166 1.0903 0.00000 167 1.1437 0.00000 168 1.1437 0.00000 169 1.6600 0.00000 170 1.6600 0.00000 171 1.9854 0.00000 172 1.9854 0.00000 173 2.4396 0.00000 174 2.4396 0.00000 175 2.7420 0.00000 176 2.7420 0.00000 177 2.9328 0.00000 178 2.9328 0.00000 179 3.1148 0.00000 180 3.1148 0.00000 181 3.1931 0.00000 182 3.1931 0.00000 183 3.2832 0.00000 184 3.2832 0.00000 185 3.3823 0.00000 186 3.3823 0.00000 187 3.6153 0.00000 188 3.6153 0.00000 189 3.6981 0.00000 190 3.6981 0.00000 191 3.9666 0.00000 192 3.9666 0.00000 193 4.2225 0.00000 194 4.2225 0.00000 195 4.2822 0.00000 196 4.2823 0.00000 197 4.4111 0.00000 198 4.4111 0.00000 199 4.4674 0.00000 200 4.4674 0.00000 201 4.7087 0.00000 202 4.7088 0.00000 203 4.7977 0.00000 204 4.7978 0.00000 205 4.9424 0.00000 206 4.9425 0.00000 207 5.0351 0.00000 208 5.0351 0.00000 209 5.0924 0.00000 210 5.0924 0.00000 211 5.3081 0.00000 212 5.3081 0.00000 213 5.4356 0.00000 214 5.4357 0.00000 215 5.6329 0.00000 216 5.6330 0.00000 217 5.6892 0.00000 218 5.6892 0.00000 219 5.7391 0.00000 220 5.7391 0.00000 221 5.8900 0.00000 222 5.8900 0.00000 223 5.9133 0.00000 224 5.9134 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2954 2.00000 2 -28.2934 2.00000 3 -26.3975 2.00000 4 -26.3966 2.00000 5 -25.6174 2.00000 6 -25.5918 2.00000 7 -25.3889 2.00000 8 -25.3829 2.00000 9 -25.1123 2.00000 10 -25.0866 2.00000 11 -24.9943 2.00000 12 -24.9142 2.00000 13 -24.5341 2.00000 14 -24.5273 2.00000 15 -24.4021 2.00000 16 -24.4010 2.00000 17 -24.2064 2.00000 18 -24.1979 2.00000 19 -24.0291 2.00000 20 -23.9899 2.00000 21 -23.8973 2.00000 22 -23.8374 2.00000 23 -23.3285 2.00000 24 -23.3267 2.00000 25 -23.1228 2.00000 26 -23.1110 2.00000 27 -22.1819 2.00000 28 -22.1818 2.00000 29 -21.8629 2.00000 30 -21.8527 2.00000 31 -21.5302 2.00000 32 -21.4915 2.00000 33 -21.1946 2.00000 34 -21.1326 2.00000 35 -20.3010 2.00000 36 -20.2886 2.00000 37 -20.2617 2.00000 38 -20.2495 2.00000 39 -20.0739 2.00000 40 -20.0295 2.00000 41 -14.5829 2.00000 42 -14.5282 2.00000 43 -14.2992 2.00000 44 -14.2893 2.00000 45 -13.5723 2.00000 46 -13.4192 2.00000 47 -13.3089 2.00000 48 -13.2818 2.00000 49 -13.0716 2.00000 50 -13.0394 2.00000 51 -12.8706 2.00000 52 -12.8007 2.00000 53 -12.5444 2.00000 54 -12.3674 2.00000 55 -11.7146 2.00000 56 -11.6321 2.00000 57 -11.5200 2.00000 58 -11.5161 2.00000 59 -11.3203 2.00000 60 -11.2149 2.00000 61 -11.1571 2.00000 62 -11.0806 2.00000 63 -10.9806 2.00000 64 -10.9438 2.00000 65 -10.7990 2.00000 66 -10.7388 2.00000 67 -10.7085 2.00000 68 -10.6181 2.00000 69 -10.4886 2.00000 70 -10.4561 2.00000 71 -10.0761 2.00000 72 -10.0355 2.00000 73 -9.9857 2.00000 74 -9.9538 2.00000 75 -9.9308 2.00000 76 -9.9212 2.00000 77 -9.8197 2.00000 78 -9.7380 2.00000 79 -9.7128 2.00000 80 -9.6164 2.00000 81 -9.5998 2.00000 82 -9.5084 2.00000 83 -9.4572 2.00000 84 -9.3978 2.00000 85 -9.0430 2.00000 86 -9.0173 2.00000 87 -8.6428 2.00000 88 -8.5245 2.00000 89 -8.4493 2.00000 90 -8.4379 2.00000 91 -8.3996 2.00000 92 -8.3051 2.00000 93 -8.1839 2.00000 94 -8.1442 2.00000 95 -8.1295 2.00000 96 -8.0380 2.00000 97 -7.9868 2.00000 98 -7.9605 2.00000 99 -7.9378 2.00000 100 -7.9271 2.00000 101 -7.8255 2.00000 102 -7.7863 2.00000 103 -7.7124 2.00000 104 -7.6964 2.00000 105 -7.6655 2.00000 106 -7.6283 2.00000 107 -7.5769 2.00000 108 -7.5419 2.00000 109 -7.5243 2.00000 110 -7.5093 2.00000 111 -7.4778 2.00000 112 -7.4547 2.00000 113 -7.4060 2.00000 114 -7.3334 2.00000 115 -7.1250 2.00000 116 -7.0490 2.00000 117 -6.8731 2.00000 118 -6.7601 2.00000 119 -6.6570 2.00000 120 -6.6424 2.00000 121 -6.6235 2.00000 122 -6.5455 2.00000 123 -6.4433 2.00000 124 -6.2632 2.00000 125 -6.2042 2.00000 126 -6.1659 2.00000 127 -6.1334 2.00000 128 -6.1129 2.00000 129 -5.9357 2.00000 130 -5.9292 2.00000 131 -5.9018 2.00000 132 -5.8818 2.00000 133 -5.4587 2.00000 134 -5.3416 2.00000 135 -5.2169 2.00000 136 -5.1816 2.00000 137 -4.9853 2.00000 138 -4.9702 2.00000 139 -4.8561 2.00000 140 -4.8185 2.00000 141 -4.5226 2.00000 142 -4.4475 2.00000 143 -4.3586 2.00000 144 -4.2948 2.00000 145 -4.2248 2.00000 146 -4.2025 2.00000 147 -3.9140 2.00000 148 -3.8955 2.00000 149 -3.7692 2.00000 150 -3.7139 2.00000 151 -3.6961 2.00000 152 -3.6678 2.00000 153 -3.4097 2.00000 154 -3.3855 2.00000 155 -2.4437 2.00000 156 -2.3819 2.00000 157 -2.1710 2.00000 158 -2.1141 2.00000 159 -1.8848 1.96526 160 -1.8799 1.95137 161 -1.1471 0.00000 162 -1.0816 0.00000 163 -0.1304 0.00000 164 0.0477 0.00000 165 0.7707 0.00000 166 0.9939 0.00000 167 1.3429 0.00000 168 1.5842 0.00000 169 1.7861 0.00000 170 1.8848 0.00000 171 2.0226 0.00000 172 2.0726 0.00000 173 2.5097 0.00000 174 2.5257 0.00000 175 2.5939 0.00000 176 2.7462 0.00000 177 2.8026 0.00000 178 2.8518 0.00000 179 3.0164 0.00000 180 3.0537 0.00000 181 3.2011 0.00000 182 3.2394 0.00000 183 3.2836 0.00000 184 3.3406 0.00000 185 3.3938 0.00000 186 3.3965 0.00000 187 3.5871 0.00000 188 3.6125 0.00000 189 3.6812 0.00000 190 3.7326 0.00000 191 3.8419 0.00000 192 3.8444 0.00000 193 4.0803 0.00000 194 4.1901 0.00000 195 4.2894 0.00000 196 4.2925 0.00000 197 4.4200 0.00000 198 4.4813 0.00000 199 4.5665 0.00000 200 4.5897 0.00000 201 4.6839 0.00000 202 4.8083 0.00000 203 4.8326 0.00000 204 4.9278 0.00000 205 4.9803 0.00000 206 4.9830 0.00000 207 5.0362 0.00000 208 5.1339 0.00000 209 5.2456 0.00000 210 5.2755 0.00000 211 5.3697 0.00000 212 5.3798 0.00000 213 5.4995 0.00000 214 5.5009 0.00000 215 5.5559 0.00000 216 5.6114 0.00000 217 5.6483 0.00000 218 5.6800 0.00000 219 5.7599 0.00000 220 5.8267 0.00000 221 5.8353 0.00000 222 5.9032 0.00000 223 5.9685 0.00000 224 5.9786 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.000 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.000 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.917 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 0.000 10.351 0.002 -0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.001 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.900 -0.042 0.005 -0.040 0.023 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.005 -0.010 -0.001 -0.001 -0.003 -0.002 0.001 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.009 0.023 -0.002 0.005 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.001 0.002 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289290 Edisp (eV): -5.25229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78934.06733 79140.25143-85668.98928 -310.85590 537.71295 120.75327 Hartree 83737.26676 83997.01273-78047.82585 -122.82972 252.23349 94.17508 E(xc) -1470.19263 -1470.35809 -1473.11179 -0.97529 1.54213 0.21033 Local ************************159370.33002 385.72825 -719.98012 -216.16419 n-local -843.91478 -837.37027 -853.36177 -2.21760 1.81844 0.69527 augment 206.61742 210.51995 218.86243 3.09561 -4.64075 0.19110 Kinetic 6061.35321 6103.44762 6244.89032 48.31388 -68.60936 0.19136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69627 -6.70461 -5.86213 0.03350 0.13320 -0.07537 ------------------------------------------------------------------------------------- Total 2.97465 -2.44009 -2.32941 0.29274 0.20998 -0.02315 in kB 2.56772 -2.10629 -2.01075 0.25269 0.18126 -0.01998 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+01 -.606E+00 0.148E+03 -.278E+01 0.828E+00 -.149E+03 -.838E+00 -.221E+00 0.135E+01 0.291E-03 -.176E-02 0.290E-02 0.360E+01 -.610E+00 0.148E+03 -.278E+01 0.828E+00 -.149E+03 -.838E+00 -.221E+00 0.135E+01 -.357E-03 0.182E-02 0.314E-02 0.317E+01 -.254E+01 -.279E+03 -.338E+01 0.197E+01 0.278E+03 0.198E+00 0.587E+00 0.123E+01 0.440E-04 0.707E-04 -.231E-03 0.317E+01 -.254E+01 -.279E+03 -.338E+01 0.197E+01 0.278E+03 0.198E+00 0.587E+00 0.123E+01 0.396E-04 0.146E-03 -.202E-03 -.650E+01 -.114E+02 -.290E+03 0.518E+01 0.130E+02 0.284E+03 0.129E+01 -.155E+01 0.554E+01 -.754E-03 0.312E-03 0.279E-02 0.398E+01 0.456E+01 0.994E+03 -.546E+01 -.714E+01 -.100E+04 0.143E+01 0.264E+01 0.622E+01 0.288E-03 0.806E-03 0.200E-01 -.650E+01 -.114E+02 -.290E+03 0.518E+01 0.130E+02 0.284E+03 0.129E+01 -.155E+01 0.554E+01 -.649E-03 0.920E-03 0.345E-02 0.398E+01 0.456E+01 0.994E+03 -.546E+01 -.714E+01 -.100E+04 0.143E+01 0.264E+01 0.622E+01 0.147E-02 0.915E-03 -.294E-02 -.187E+03 0.105E+03 -.200E+03 0.222E+03 -.125E+03 0.191E+03 -.354E+02 0.208E+02 0.865E+01 0.256E-02 0.296E-02 0.633E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.322E+02 -.282E+02 0.158E+02 0.426E-02 -.153E-01 0.253E-02 -.187E+03 0.105E+03 -.200E+03 0.222E+03 -.125E+03 0.191E+03 -.354E+02 0.208E+02 0.865E+01 0.262E-02 0.278E-02 0.542E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.322E+02 -.282E+02 0.158E+02 -.100E-01 0.693E-02 0.374E-02 -.332E+02 -.998E+02 -.832E+03 0.368E+02 0.113E+03 0.863E+03 -.357E+01 -.128E+02 -.314E+02 0.560E-03 0.201E-02 0.886E-02 -.527E+01 0.225E+03 0.127E+04 0.608E+01 -.265E+03 -.131E+04 -.793E+00 0.400E+02 0.360E+02 0.929E-03 -.169E-01 0.193E-02 -.332E+02 -.998E+02 -.832E+03 0.368E+02 0.113E+03 0.863E+03 -.357E+01 -.128E+02 -.314E+02 0.595E-03 0.237E-02 0.902E-02 -.527E+01 0.225E+03 0.127E+04 0.608E+01 -.265E+03 -.131E+04 -.793E+00 0.400E+02 0.360E+02 0.668E-03 0.756E-02 0.113E-01 0.751E+01 -.187E+03 0.760E+02 -.942E+01 0.224E+03 -.110E+03 0.192E+01 -.370E+02 0.344E+02 -.736E-03 0.277E-02 0.134E-01 0.555E+02 0.108E+03 0.494E+03 -.608E+02 -.121E+03 -.464E+03 0.525E+01 0.138E+02 -.298E+02 -.384E-02 -.558E-02 0.231E-01 0.751E+01 -.187E+03 0.760E+02 -.942E+01 0.224E+03 -.110E+03 0.192E+01 -.370E+02 0.344E+02 -.466E-03 0.453E-02 0.136E-01 0.555E+02 0.108E+03 0.494E+03 -.608E+02 -.121E+03 -.464E+03 0.525E+01 0.138E+02 -.298E+02 0.141E-03 0.794E-02 -.251E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.254E+03 0.329E+02 0.277E+02 0.523E+01 0.156E-02 0.983E-03 0.617E-02 -.242E+03 -.965E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.188E+02 0.699E+01 0.473E-02 0.522E-02 0.936E-02 0.174E+03 0.147E+03 -.260E+03 -.207E+03 -.175E+03 0.254E+03 0.329E+02 0.277E+02 0.523E+01 0.170E-02 0.105E-02 0.717E-02 -.242E+03 -.965E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.351E+02 -.188E+02 0.699E+01 -.116E-01 -.892E-02 0.418E-02 -.182E+02 -.227E+02 0.223E+03 0.930E+01 0.241E+02 -.262E+03 0.894E+01 -.139E+01 0.386E+02 -.348E-02 -.163E-02 0.160E-01 0.229E+02 0.357E+02 0.585E+03 -.155E+02 -.465E+02 -.559E+03 -.744E+01 0.109E+02 -.264E+02 0.459E-02 -.149E-01 0.362E-02 -.182E+02 -.227E+02 0.223E+03 0.930E+01 0.241E+02 -.262E+03 0.894E+01 -.139E+01 0.386E+02 -.265E-02 0.200E-02 0.140E-01 0.229E+02 0.357E+02 0.585E+03 -.155E+02 -.465E+02 -.559E+03 -.744E+01 0.109E+02 -.264E+02 -.419E-02 0.269E-02 0.682E-02 -.336E+02 0.292E+02 0.663E+02 0.709E+02 -.391E+02 -.469E+02 -.373E+02 0.991E+01 -.194E+02 -.490E-02 0.127E-01 0.513E-02 0.523E+02 -.560E+02 0.773E+03 -.775E+02 0.664E+02 -.765E+03 0.252E+02 -.104E+02 -.804E+01 0.520E-02 0.700E-02 0.847E-02 -.336E+02 0.292E+02 0.663E+02 0.709E+02 -.391E+02 -.469E+02 -.373E+02 0.991E+01 -.194E+02 -.400E-02 0.898E-02 0.632E-02 0.523E+02 -.560E+02 0.773E+03 -.775E+02 0.664E+02 -.765E+03 0.252E+02 -.104E+02 -.804E+01 -.225E-02 -.171E-01 0.989E-02 0.488E+02 -.253E+02 0.185E+03 -.695E+02 0.399E+02 -.157E+03 0.207E+02 -.147E+02 -.285E+02 -.774E-03 -.216E-02 0.438E-02 -.536E+02 -.792E+01 0.507E+03 0.387E+02 -.706E+01 -.482E+03 0.149E+02 0.150E+02 -.249E+02 0.611E-02 -.459E-03 0.127E-01 0.488E+02 -.253E+02 0.185E+03 -.695E+02 0.399E+02 -.157E+03 0.207E+02 -.147E+02 -.285E+02 -.804E-03 0.896E-03 0.134E-01 -.536E+02 -.792E+01 0.507E+03 0.387E+02 -.706E+01 -.482E+03 0.149E+02 0.150E+02 -.249E+02 -.752E-04 0.849E-03 0.235E-02 0.682E+01 -.319E+01 -.749E+03 -.236E+02 0.505E+01 0.777E+03 0.168E+02 -.183E+01 -.273E+02 0.524E-02 0.554E-03 0.358E-02 0.108E+02 0.596E+01 -.108E+04 -.275E+02 0.135E+02 0.111E+04 0.167E+02 -.195E+02 -.273E+02 0.327E-02 -.199E-03 -.444E-02 0.682E+01 -.319E+01 -.749E+03 -.236E+02 0.505E+01 0.777E+03 0.168E+02 -.183E+01 -.273E+02 0.524E-02 0.834E-03 0.342E-02 0.108E+02 0.596E+01 -.108E+04 -.275E+02 0.135E+02 0.111E+04 0.167E+02 -.195E+02 -.273E+02 0.327E-02 -.132E-03 -.431E-02 0.634E+01 0.130E+01 -.809E+03 0.776E+01 0.114E+01 0.837E+03 -.141E+02 -.242E+01 -.279E+02 0.537E-02 0.383E-04 0.130E-02 -.291E+02 0.193E+02 -.106E+04 0.658E+02 -.123E+02 0.107E+04 -.367E+02 -.707E+01 -.963E+01 -.191E-02 0.653E-02 -.111E-02 0.634E+01 0.130E+01 -.809E+03 0.776E+01 0.114E+01 0.837E+03 -.141E+02 -.242E+01 -.279E+02 0.539E-02 -.223E-03 0.145E-02 -.291E+02 0.193E+02 -.106E+04 0.658E+02 -.123E+02 0.107E+04 -.367E+02 -.707E+01 -.963E+01 -.191E-02 0.647E-02 -.123E-02 -.158E+02 -.438E+02 -.109E+04 0.318E+02 0.534E+02 0.105E+04 -.161E+02 -.954E+01 0.371E+02 0.429E-02 0.101E-02 -.300E-02 0.720E+01 -.608E+01 -.424E+03 -.616E+01 0.178E+02 0.450E+03 -.974E+00 -.117E+02 -.260E+02 0.673E-03 0.138E-02 -.813E-03 -.158E+02 -.438E+02 -.109E+04 0.318E+02 0.534E+02 0.105E+04 -.161E+02 -.954E+01 0.371E+02 0.430E-02 0.939E-03 -.298E-02 0.720E+01 -.608E+01 -.424E+03 -.616E+01 0.178E+02 0.450E+03 -.974E+00 -.117E+02 -.260E+02 0.730E-03 0.934E-03 -.141E-02 0.143E+02 -.431E+02 -.308E+02 -.168E+02 0.486E+02 0.366E+02 0.243E+01 -.541E+01 -.580E+01 -.216E-04 -.269E-03 0.139E-02 0.270E+01 0.158E+02 0.173E+03 -.884E+00 -.188E+02 -.178E+03 -.183E+01 0.302E+01 0.480E+01 0.134E-02 -.201E-02 0.630E-03 0.143E+02 -.431E+02 -.308E+02 -.168E+02 0.486E+02 0.366E+02 0.243E+01 -.541E+01 -.580E+01 0.292E-04 -.285E-04 0.106E-02 0.271E+01 0.158E+02 0.173E+03 -.884E+00 -.188E+02 -.178E+03 -.183E+01 0.302E+01 0.480E+01 -.204E-02 0.247E-02 0.304E-02 -.463E+02 0.333E+02 -.172E+01 0.520E+02 -.382E+02 0.499E+01 -.569E+01 0.492E+01 -.326E+01 -.754E-04 -.275E-03 0.169E-02 0.382E+02 -.223E+02 0.129E+03 -.432E+02 0.273E+02 -.131E+03 0.499E+01 -.499E+01 0.189E+01 0.499E-03 -.194E-02 0.227E-02 -.463E+02 0.333E+02 -.171E+01 0.520E+02 -.382E+02 0.499E+01 -.569E+01 0.492E+01 -.326E+01 0.692E-04 0.300E-03 0.155E-02 0.382E+02 -.223E+02 0.129E+03 -.432E+02 0.273E+02 -.131E+03 0.499E+01 -.499E+01 0.189E+01 -.597E-03 0.164E-02 0.394E-03 0.515E+02 0.499E+02 0.558E+02 -.570E+02 -.551E+02 -.589E+02 0.556E+01 0.525E+01 0.316E+01 -.394E-03 0.765E-03 0.128E-02 -.364E+02 -.216E+02 0.115E+03 0.427E+02 0.251E+02 -.114E+03 -.628E+01 -.357E+01 -.657E+00 0.107E-02 0.151E-02 0.451E-03 0.515E+02 0.499E+02 0.558E+02 -.570E+02 -.551E+02 -.589E+02 0.556E+01 0.525E+01 0.316E+01 -.231E-03 -.333E-04 0.133E-02 -.364E+02 -.215E+02 0.115E+03 0.427E+02 0.251E+02 -.114E+03 -.628E+01 -.357E+01 -.657E+00 -.102E-02 -.190E-02 0.240E-02 0.343E+02 -.617E+02 0.182E+02 -.377E+02 0.692E+02 -.185E+02 0.341E+01 -.745E+01 0.314E+00 0.304E-04 0.450E-04 0.958E-03 -.114E+02 0.264E+02 0.192E+03 0.123E+02 -.322E+02 -.197E+03 -.838E+00 0.585E+01 0.456E+01 0.101E-02 0.342E-02 0.154E-02 0.343E+02 -.617E+02 0.182E+02 -.377E+02 0.692E+02 -.185E+02 0.341E+01 -.745E+01 0.314E+00 0.163E-03 -.407E-03 0.154E-02 -.114E+02 0.264E+02 0.192E+03 0.123E+02 -.322E+02 -.197E+03 -.838E+00 0.585E+01 0.456E+01 -.950E-03 -.289E-02 0.124E-02 -.678E+02 -.858E+01 0.651E+02 0.754E+02 0.860E+01 -.673E+02 -.758E+01 -.308E-01 0.222E+01 -.210E-03 -.482E-03 0.798E-03 -.196E+01 -.279E+01 0.159E+03 -.103E+01 0.332E+01 -.164E+03 0.298E+01 -.515E+00 0.462E+01 0.189E-02 -.151E-03 0.341E-02 -.678E+02 -.858E+01 0.651E+02 0.754E+02 0.860E+01 -.673E+02 -.758E+01 -.308E-01 0.222E+01 0.154E-03 0.172E-03 0.251E-02 -.195E+01 -.279E+01 0.159E+03 -.103E+01 0.332E+01 -.164E+03 0.298E+01 -.515E+00 0.462E+01 -.123E-02 0.453E-04 -.267E-03 0.306E+02 0.326E+02 0.828E+02 -.330E+02 -.370E+02 -.867E+02 0.241E+01 0.435E+01 0.398E+01 0.188E-03 0.990E-04 0.524E-03 -.609E+02 -.380E+02 0.109E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.418E+01 0.128E+01 0.830E-04 0.295E-03 0.205E-02 0.306E+02 0.326E+02 0.828E+02 -.330E+02 -.370E+02 -.867E+02 0.241E+01 0.435E+01 0.398E+01 -.495E-04 0.285E-04 0.306E-02 -.609E+02 -.380E+02 0.109E+03 0.678E+02 0.422E+02 -.110E+03 -.681E+01 -.418E+01 0.128E+01 -.139E-03 -.290E-03 0.884E-03 0.537E+01 -.161E+02 -.446E+02 -.667E+01 0.200E+02 0.393E+02 0.134E+01 -.389E+01 0.530E+01 0.126E-03 0.990E-04 0.326E-03 0.155E+02 0.673E+02 -.155E+03 -.162E+02 -.749E+02 0.153E+03 0.756E+00 0.753E+01 0.188E+01 0.285E-03 0.168E-03 -.265E-03 0.537E+01 -.161E+02 -.446E+02 -.667E+01 0.200E+02 0.393E+02 0.134E+01 -.389E+01 0.530E+01 0.130E-03 0.152E-03 0.256E-03 0.155E+02 0.673E+02 -.155E+03 -.162E+02 -.749E+02 0.153E+03 0.756E+00 0.753E+01 0.188E+01 0.286E-03 0.165E-03 -.235E-03 -.491E+02 0.146E+02 -.976E+02 0.552E+02 -.185E+02 0.959E+02 -.607E+01 0.388E+01 0.165E+01 0.628E-04 -.104E-04 0.337E-03 -.485E+02 -.149E+02 -.140E+03 0.543E+02 0.170E+02 0.137E+03 -.580E+01 -.207E+01 0.369E+01 -.368E-04 -.588E-04 -.131E-03 -.491E+02 0.146E+02 -.976E+02 0.552E+02 -.185E+02 0.959E+02 -.607E+01 0.388E+01 0.165E+01 0.687E-04 0.514E-04 0.320E-03 -.485E+02 -.149E+02 -.140E+03 0.543E+02 0.170E+02 0.137E+03 -.580E+01 -.207E+01 0.369E+01 -.344E-04 -.385E-04 -.104E-03 0.417E+02 0.187E+02 -.111E+03 -.472E+02 -.226E+02 0.110E+03 0.550E+01 0.393E+01 0.152E+01 -.126E-03 -.154E-03 0.164E-03 0.719E+02 -.291E+02 -.208E+03 -.791E+02 0.322E+02 0.210E+03 0.729E+01 -.310E+01 -.257E+01 0.180E-03 0.216E-03 -.477E-03 0.417E+02 0.187E+02 -.111E+03 -.472E+02 -.226E+02 0.110E+03 0.550E+01 0.393E+01 0.152E+01 -.124E-03 -.210E-03 0.177E-03 0.719E+02 -.291E+02 -.208E+03 -.791E+02 0.322E+02 0.210E+03 0.729E+01 -.310E+01 -.257E+01 0.181E-03 0.207E-03 -.492E-03 -.350E+01 -.173E+02 -.510E+02 0.460E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.544E+01 0.196E-03 0.157E-03 0.307E-03 0.564E+01 0.490E+02 -.130E+03 -.732E+01 -.549E+02 0.126E+03 0.165E+01 0.591E+01 0.389E+01 -.202E-03 -.118E-03 -.476E-03 -.350E+01 -.173E+02 -.510E+02 0.460E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.544E+01 0.204E-03 0.105E-03 0.375E-03 0.564E+01 0.490E+02 -.130E+03 -.732E+01 -.549E+02 0.126E+03 0.165E+01 0.591E+01 0.389E+01 -.200E-03 -.112E-03 -.505E-03 0.635E+02 -.439E+02 -.222E+03 -.697E+02 0.481E+02 0.225E+03 0.627E+01 -.421E+01 -.366E+01 0.427E-04 0.295E-04 -.536E-03 0.385E+02 0.673E+01 -.614E+01 -.451E+02 -.785E+01 0.176E+01 0.661E+01 0.112E+01 0.433E+01 -.113E-04 0.222E-04 0.551E-03 0.635E+02 -.439E+02 -.222E+03 -.697E+02 0.481E+02 0.225E+03 0.627E+01 -.421E+01 -.366E+01 0.439E-04 0.241E-04 -.533E-03 0.385E+02 0.673E+01 -.614E+01 -.451E+02 -.785E+01 0.176E+01 0.661E+01 0.112E+01 0.433E+01 0.105E-04 -.709E-04 0.412E-03 -.339E+02 0.507E+02 -.239E+03 0.372E+02 -.562E+02 0.245E+03 -.337E+01 0.560E+01 -.529E+01 0.136E-03 0.147E-03 -.754E-03 -.320E+02 0.209E+02 -.109E+02 0.382E+02 -.234E+02 0.715E+01 -.625E+01 0.254E+01 0.377E+01 0.476E-06 -.543E-05 0.423E-03 -.339E+02 0.507E+02 -.239E+03 0.372E+02 -.562E+02 0.245E+03 -.337E+01 0.560E+01 -.529E+01 0.135E-03 0.152E-03 -.752E-03 -.320E+02 0.209E+02 -.109E+02 0.382E+02 -.234E+02 0.715E+01 -.625E+01 0.254E+01 0.377E+01 -.323E-06 0.695E-04 0.586E-03 ----------------------------------------------------------------------------------------------- 0.206E+02 0.509E+02 0.105E+03 -.306E-12 0.455E-12 -.141E-11 -.206E+02 -.509E+02 -.105E+03 0.217E-01 0.216E-01 0.281E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14848 -0.10600 15.12564 0.001784 0.003195 -0.012912 3.45675 4.84429 15.12564 0.001784 0.003195 -0.012912 6.91972 9.11890 21.19382 -0.013105 -0.000748 -0.014875 3.31448 4.16860 21.19382 -0.013105 -0.000748 -0.014875 3.16833 8.15034 18.89270 -0.016906 0.008340 0.053614 3.83683 1.61681 12.60849 -0.042924 0.060222 -0.049813 6.77357 3.20004 18.89270 -0.016906 0.008340 0.053614 0.23160 6.56710 12.60849 -0.042924 0.060222 -0.049813 0.81676 2.40211 18.72319 -0.011156 0.003447 -0.017226 6.37315 7.56309 12.37638 0.028649 -0.021709 0.000642 4.42200 7.35241 18.72319 -0.011156 0.003447 -0.017226 2.76792 2.61280 12.37638 0.028649 -0.021709 0.000642 3.23748 8.79795 20.30733 0.016141 -0.017484 -0.042245 3.85800 0.52512 11.66851 0.014749 -0.028179 -0.019210 6.84272 3.84766 20.30733 0.016141 -0.017484 -0.042245 0.25276 5.47542 11.66851 0.014749 -0.028179 -0.019210 3.04959 9.20419 17.91278 0.003388 -0.001272 -0.002800 3.60706 1.02172 14.04664 0.015926 -0.015739 0.070595 6.65482 4.25389 17.91278 0.003388 -0.001272 -0.002800 0.00183 5.97202 14.04664 0.015926 -0.015739 0.070595 2.01613 7.21097 18.90788 0.008326 0.027117 0.001191 5.16723 2.33394 12.69885 0.004132 -0.009133 -0.004358 5.62137 2.26068 18.90788 0.008326 0.027117 0.001191 1.56200 7.28424 12.69885 0.004132 -0.009133 -0.004358 1.25347 0.74914 16.42845 0.026622 -0.027344 -0.015742 5.38778 8.88370 14.30410 -0.013447 0.025520 0.040671 4.85870 5.69943 16.42845 0.026622 -0.027344 -0.015742 1.78255 3.93340 14.30410 -0.013447 0.025520 0.040671 2.02559 5.03513 16.79880 -0.013939 -0.013446 -0.033170 4.86408 4.74010 13.74706 -0.013742 0.011239 0.026940 5.63083 0.08483 16.79880 -0.013939 -0.013446 -0.033170 1.25884 9.69039 13.74706 -0.013742 0.011239 0.026940 0.52711 7.80573 15.84344 -0.023094 -0.024786 -0.002746 6.62357 1.92785 14.71906 0.004143 -0.016784 0.033862 4.13235 2.85544 15.84344 -0.023094 -0.024786 -0.002746 3.01833 6.87815 14.71906 0.004143 -0.016784 0.033862 1.17757 0.62332 20.58110 -0.003868 0.020958 -0.026353 1.31049 7.94413 21.91490 -0.028837 -0.042426 0.043706 4.78280 5.57361 20.58110 -0.003868 0.020958 -0.026353 4.91573 2.99383 21.91490 -0.028837 -0.042426 0.043706 1.70109 5.41444 20.77948 -0.007338 0.003187 -0.031622 2.01199 2.74510 22.07208 -0.061816 0.008842 0.007274 5.30632 0.46414 20.77948 -0.007338 0.003187 -0.031622 5.61723 7.69540 22.07208 -0.061816 0.008842 0.007274 3.43036 5.06546 23.14555 -0.011299 0.015121 0.000178 3.24605 3.25053 19.42817 0.064539 -0.018808 0.001443 7.03559 0.11516 23.14555 -0.011299 0.015121 0.000178 6.85129 8.20082 19.42817 0.064539 -0.018808 0.001443 0.97705 1.37055 17.12651 -0.009216 0.025670 0.020839 5.71133 8.36377 13.46806 0.000527 -0.014962 -0.042249 4.58229 6.32085 17.12651 -0.009216 0.025670 0.020839 2.10610 3.41348 13.46806 0.000527 -0.014962 -0.042249 1.92634 0.17008 16.84015 -0.007112 0.002207 -0.001398 4.70954 9.57134 14.03387 0.000850 -0.009125 -0.010122 5.53158 5.12038 16.84015 -0.007112 0.002207 -0.001398 1.10430 4.62105 14.03387 0.000850 -0.009125 -0.010122 1.35324 4.43146 16.42299 -0.001632 0.034404 0.019147 5.73787 5.22064 13.83294 -0.017212 -0.016341 -0.009030 4.95847 9.38175 16.42299 -0.001632 0.034404 0.019147 2.13263 0.27035 13.83294 -0.017212 -0.016341 -0.009030 1.60018 5.91738 16.75011 -0.004183 -0.003264 0.002024 4.99138 3.95222 13.14819 -0.003145 -0.014950 -0.003695 5.20542 0.96708 16.75011 -0.004183 -0.003264 0.002024 1.38615 8.90251 13.14819 -0.003145 -0.014950 -0.003695 1.47439 7.80553 15.56168 0.009738 0.008480 -0.015229 6.05897 2.04034 13.84362 -0.018589 0.001289 -0.031935 5.07963 2.85524 15.56168 0.009738 0.008480 -0.015229 2.45373 6.99063 13.84362 -0.018589 0.001289 -0.031935 0.16155 7.10416 15.18391 0.028414 0.008171 0.009367 0.23734 2.43676 14.55404 0.019379 0.010959 -0.004401 3.76679 2.15387 15.18391 0.028414 0.008171 0.009367 3.84258 7.38705 14.55404 0.019379 0.010959 -0.004401 0.98350 1.21168 19.77352 0.030219 0.010289 0.035203 1.22189 6.98989 21.66412 0.002142 -0.002320 0.017565 4.58874 6.16198 19.77352 0.030219 0.010289 0.035203 4.82713 2.03960 21.66412 0.002142 -0.002320 0.017565 1.99525 0.09736 20.34724 0.037552 -0.010234 -0.005121 2.11811 8.22260 21.38529 0.018572 -0.005783 -0.009834 5.60048 5.04765 20.34724 0.037552 -0.010234 -0.005121 5.72335 3.27230 21.38529 0.018572 -0.005783 -0.009834 0.90032 4.84273 20.54485 0.025125 0.015759 0.011184 1.15394 3.10036 22.36361 0.026690 -0.024463 -0.040491 4.50556 -0.10756 20.54485 0.025125 0.015759 0.011184 4.75918 8.05066 22.36361 0.026690 -0.024463 -0.040491 1.85985 6.00810 19.97123 0.002155 -0.002158 0.027807 1.76318 1.93580 21.53139 -0.015219 0.018717 0.030797 5.46508 1.05781 19.97123 0.002155 -0.002158 0.027807 5.36842 6.88610 21.53139 -0.015219 0.018717 0.030797 2.70327 5.53460 23.59050 0.012385 -0.019480 -0.017410 2.43461 3.10532 18.88881 -0.037431 0.010446 -0.022855 6.30851 0.58430 23.59050 0.012385 -0.019480 -0.017410 6.03985 8.05561 18.88881 -0.037431 0.010446 -0.022855 0.19318 -0.52566 23.78007 -0.000784 0.011000 0.017182 0.43828 7.87225 18.93940 -0.026154 0.016361 0.015610 3.79841 4.42463 23.78007 -0.000784 0.011000 0.017182 4.04352 2.92196 18.93940 -0.026154 0.016361 0.015610 ----------------------------------------------------------------------------------- total drift: -0.000484 -0.003344 0.002742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6047565180 eV energy without entropy= -504.5928904372 energy(sigma->0) = -504.59882348 d Force = 0.8282687E-03[-0.508E-04, 0.171E-02] d Energy = 0.8413324E-03-0.131E-04 d Force = 0.8379036E-01[ 0.116E+00, 0.514E-01] d Ewald = 0.8380136E-01-0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4377168E-03 (-0.4160866E-01) number of electron 319.9999983 magnetization augmentation part 24.2889375 magnetization free energy = -0.499352025869E+03 energy without entropy= -0.499340494496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8537413E-03 (-0.9140354E-03) number of electron 319.9999983 magnetization augmentation part 24.2856068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8436 0.8436 free energy = -0.499352879611E+03 energy without entropy= -0.499340211920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9770584E-04 (-0.5844412E-04) number of electron 319.9999983 magnetization augmentation part 24.2941256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 0.9471 0.3273 free energy = -0.499352977316E+03 energy without entropy= -0.499343294341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1642760E-03 (-0.1767428E-04) number of electron 319.9999983 magnetization augmentation part 24.2870778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 1.6723 0.9277 0.2547 free energy = -0.499352813040E+03 energy without entropy= -0.499340505851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2121155E-04 (-0.3977992E-04) number of electron 319.9999983 magnetization augmentation part 24.2893833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 1.9833 0.9277 0.3654 0.2493 free energy = -0.499352834252E+03 energy without entropy= -0.499341290187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2950645E-04 (-0.3741774E-04) number of electron 319.9999983 magnetization augmentation part 24.2886346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 2.2786 1.0181 1.0181 0.3009 0.2491 free energy = -0.499352804745E+03 energy without entropy= -0.499341001672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4151516E-06 (-0.1907948E-05) number of electron 319.9999983 magnetization augmentation part 24.2886346 magnetization free energy = -0.499352804330E+03 energy without entropy= -0.499340986610E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5463 2 -41.5464 3 -44.5203 4 -44.5203 5 -99.8691 6 -95.9909 7 -99.8691 8 -95.9904 9 -79.6625 10 -75.6708 11 -79.6625 12 -75.6707 13 -79.8727 14 -75.2783 15 -79.8727 16 -75.2786 17 -79.2028 18 -76.1455 19 -79.2028 20 -76.1453 21 -79.5465 22 -75.9247 23 -79.5465 24 -75.9247 25 -78.3724 26 -77.0472 27 -78.3724 28 -77.0472 29 -78.5771 30 -76.5243 31 -78.5771 32 -76.5243 33 -77.5197 34 -77.3478 35 -77.5197 36 -77.3478 37 -80.6009 38 -80.5690 39 -80.6009 40 -80.5690 41 -80.4648 42 -80.8305 43 -80.4648 44 -80.8305 45 -81.7228 46 -79.8047 47 -81.7228 48 -79.8047 49 -42.3099 50 -39.4883 51 -42.3099 52 -39.4883 53 -42.1113 54 -40.2514 55 -42.1113 56 -40.2514 57 -42.3345 58 -39.7545 59 -42.3345 60 -39.7545 61 -42.2673 62 -39.7126 63 -42.2673 64 -39.7126 65 -41.2465 66 -39.6321 67 -41.2465 68 -39.6321 69 -40.1658 70 -41.0976 71 -40.1658 72 -41.0976 73 -43.4009 74 -44.1040 75 -43.4009 76 -44.1040 77 -43.8833 78 -43.7694 79 -43.8833 80 -43.7694 81 -43.5046 82 -44.9222 83 -43.5046 84 -44.9222 85 -43.3883 86 -43.8381 87 -43.3883 88 -43.8381 89 -45.5955 90 -43.2015 91 -45.5955 92 -43.2015 93 -45.4764 94 -43.0774 95 -45.4764 96 -43.0774 E-fermi : -1.8097 XC(G=0): -4.3183 alpha+bet : -3.1374 Fermi energy: -1.8097030898 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3086 2.00000 2 -28.2913 2.00000 3 -26.4022 2.00000 4 -26.3951 2.00000 5 -25.6334 2.00000 6 -25.5925 2.00000 7 -25.3691 2.00000 8 -25.3408 2.00000 9 -25.2344 2.00000 10 -25.0813 2.00000 11 -24.9231 2.00000 12 -24.9132 2.00000 13 -24.4777 2.00000 14 -24.4738 2.00000 15 -24.4108 2.00000 16 -24.3901 2.00000 17 -24.1554 2.00000 18 -24.1531 2.00000 19 -24.1285 2.00000 20 -24.1156 2.00000 21 -23.9502 2.00000 22 -23.8324 2.00000 23 -23.3315 2.00000 24 -23.3166 2.00000 25 -23.1218 2.00000 26 -23.1097 2.00000 27 -22.1842 2.00000 28 -22.1812 2.00000 29 -21.8279 2.00000 30 -21.8264 2.00000 31 -21.5762 2.00000 32 -21.4923 2.00000 33 -21.2082 2.00000 34 -21.1088 2.00000 35 -20.3233 2.00000 36 -20.2808 2.00000 37 -20.2568 2.00000 38 -20.2204 2.00000 39 -20.0963 2.00000 40 -20.0118 2.00000 41 -14.6512 2.00000 42 -14.3031 2.00000 43 -14.2856 2.00000 44 -14.2211 2.00000 45 -13.6633 2.00000 46 -13.5064 2.00000 47 -13.2780 2.00000 48 -13.2110 2.00000 49 -13.1578 2.00000 50 -12.8243 2.00000 51 -12.7953 2.00000 52 -12.6714 2.00000 53 -12.5752 2.00000 54 -12.5050 2.00000 55 -11.8823 2.00000 56 -11.7223 2.00000 57 -11.5526 2.00000 58 -11.4574 2.00000 59 -11.4034 2.00000 60 -11.3255 2.00000 61 -11.2707 2.00000 62 -11.1160 2.00000 63 -11.0381 2.00000 64 -10.9900 2.00000 65 -10.8159 2.00000 66 -10.7751 2.00000 67 -10.6105 2.00000 68 -10.5953 2.00000 69 -10.4417 2.00000 70 -10.3552 2.00000 71 -10.2216 2.00000 72 -10.0737 2.00000 73 -10.0193 2.00000 74 -9.9811 2.00000 75 -9.9477 2.00000 76 -9.9167 2.00000 77 -9.8736 2.00000 78 -9.7577 2.00000 79 -9.6617 2.00000 80 -9.5919 2.00000 81 -9.5830 2.00000 82 -9.5115 2.00000 83 -9.4465 2.00000 84 -9.4012 2.00000 85 -9.1478 2.00000 86 -8.6975 2.00000 87 -8.6627 2.00000 88 -8.5143 2.00000 89 -8.4885 2.00000 90 -8.3806 2.00000 91 -8.3203 2.00000 92 -8.2893 2.00000 93 -8.2439 2.00000 94 -8.1949 2.00000 95 -8.1351 2.00000 96 -8.1201 2.00000 97 -7.9946 2.00000 98 -7.9773 2.00000 99 -7.8928 2.00000 100 -7.8185 2.00000 101 -7.7813 2.00000 102 -7.7618 2.00000 103 -7.7325 2.00000 104 -7.7198 2.00000 105 -7.6627 2.00000 106 -7.6520 2.00000 107 -7.6348 2.00000 108 -7.5679 2.00000 109 -7.5520 2.00000 110 -7.5151 2.00000 111 -7.5002 2.00000 112 -7.4476 2.00000 113 -7.4306 2.00000 114 -7.2293 2.00000 115 -7.0975 2.00000 116 -6.9440 2.00000 117 -6.7654 2.00000 118 -6.7352 2.00000 119 -6.7032 2.00000 120 -6.6690 2.00000 121 -6.6302 2.00000 122 -6.5994 2.00000 123 -6.4925 2.00000 124 -6.4178 2.00000 125 -6.2601 2.00000 126 -6.1106 2.00000 127 -6.0103 2.00000 128 -5.9980 2.00000 129 -5.9261 2.00000 130 -5.9244 2.00000 131 -5.8768 2.00000 132 -5.8042 2.00000 133 -5.3960 2.00000 134 -5.3250 2.00000 135 -5.2527 2.00000 136 -5.2035 2.00000 137 -5.0175 2.00000 138 -4.9595 2.00000 139 -4.8629 2.00000 140 -4.7259 2.00000 141 -4.5336 2.00000 142 -4.4457 2.00000 143 -4.3945 2.00000 144 -4.2847 2.00000 145 -4.2190 2.00000 146 -4.1518 2.00000 147 -3.9111 2.00000 148 -3.8846 2.00000 149 -3.7568 2.00000 150 -3.7538 2.00000 151 -3.6592 2.00000 152 -3.6490 2.00000 153 -3.4497 2.00000 154 -3.3721 2.00000 155 -2.4516 2.00000 156 -2.3790 2.00000 157 -2.1954 2.00000 158 -2.1022 2.00000 159 -1.8934 1.98204 160 -1.8611 1.85427 161 -1.7902 0.58144 162 -0.5744 0.00000 163 -0.0491 0.00000 164 -0.0419 0.00000 165 0.6361 0.00000 166 1.0175 0.00000 167 1.4645 0.00000 168 1.5717 0.00000 169 1.7617 0.00000 170 1.8663 0.00000 171 2.0414 0.00000 172 2.1683 0.00000 173 2.4458 0.00000 174 2.4696 0.00000 175 2.6581 0.00000 176 2.6985 0.00000 177 2.8168 0.00000 178 2.8957 0.00000 179 2.9587 0.00000 180 3.0590 0.00000 181 3.0740 0.00000 182 3.1810 0.00000 183 3.1915 0.00000 184 3.2965 0.00000 185 3.3552 0.00000 186 3.4756 0.00000 187 3.5211 0.00000 188 3.6184 0.00000 189 3.6620 0.00000 190 3.7849 0.00000 191 3.8152 0.00000 192 4.0044 0.00000 193 4.0371 0.00000 194 4.1553 0.00000 195 4.1769 0.00000 196 4.2419 0.00000 197 4.3247 0.00000 198 4.3487 0.00000 199 4.4999 0.00000 200 4.5823 0.00000 201 4.5943 0.00000 202 4.7245 0.00000 203 4.9275 0.00000 204 4.9316 0.00000 205 4.9983 0.00000 206 5.0697 0.00000 207 5.1274 0.00000 208 5.2383 0.00000 209 5.3209 0.00000 210 5.3413 0.00000 211 5.4099 0.00000 212 5.4119 0.00000 213 5.4651 0.00000 214 5.6194 0.00000 215 5.6247 0.00000 216 5.6595 0.00000 217 5.7139 0.00000 218 5.7181 0.00000 219 5.7827 0.00000 220 5.8736 0.00000 221 5.8947 0.00000 222 5.9357 0.00000 223 5.9837 0.00000 224 6.0513 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3021 2.00000 2 -28.2934 2.00000 3 -26.4002 2.00000 4 -26.3967 2.00000 5 -25.6237 2.00000 6 -25.6032 2.00000 7 -25.3635 2.00000 8 -25.3500 2.00000 9 -25.1980 2.00000 10 -25.1170 2.00000 11 -24.9358 2.00000 12 -24.9323 2.00000 13 -24.5298 2.00000 14 -24.5211 2.00000 15 -24.4049 2.00000 16 -24.3945 2.00000 17 -24.2079 2.00000 18 -24.1996 2.00000 19 -24.0287 2.00000 20 -24.0008 2.00000 21 -23.9095 2.00000 22 -23.8343 2.00000 23 -23.3314 2.00000 24 -23.3239 2.00000 25 -23.1170 2.00000 26 -23.1108 2.00000 27 -22.1809 2.00000 28 -22.1791 2.00000 29 -21.8529 2.00000 30 -21.8518 2.00000 31 -21.5348 2.00000 32 -21.4919 2.00000 33 -21.1788 2.00000 34 -21.1319 2.00000 35 -20.3046 2.00000 36 -20.2795 2.00000 37 -20.2654 2.00000 38 -20.2510 2.00000 39 -20.0675 2.00000 40 -20.0256 2.00000 41 -14.6312 2.00000 42 -14.4488 2.00000 43 -14.2965 2.00000 44 -14.2893 2.00000 45 -13.6553 2.00000 46 -13.5646 2.00000 47 -13.2828 2.00000 48 -13.2295 2.00000 49 -12.9850 2.00000 50 -12.9768 2.00000 51 -12.9000 2.00000 52 -12.7820 2.00000 53 -12.5110 2.00000 54 -12.3531 2.00000 55 -11.8361 2.00000 56 -11.7965 2.00000 57 -11.4799 2.00000 58 -11.4441 2.00000 59 -11.2522 2.00000 60 -11.2177 2.00000 61 -11.1580 2.00000 62 -11.0923 2.00000 63 -10.9978 2.00000 64 -10.9472 2.00000 65 -10.8083 2.00000 66 -10.7128 2.00000 67 -10.6696 2.00000 68 -10.6058 2.00000 69 -10.4809 2.00000 70 -10.4266 2.00000 71 -10.1534 2.00000 72 -10.0410 2.00000 73 -10.0057 2.00000 74 -9.9673 2.00000 75 -9.9441 2.00000 76 -9.9068 2.00000 77 -9.8098 2.00000 78 -9.7875 2.00000 79 -9.7250 2.00000 80 -9.6820 2.00000 81 -9.5468 2.00000 82 -9.4685 2.00000 83 -9.4555 2.00000 84 -9.3673 2.00000 85 -9.1072 2.00000 86 -8.8226 2.00000 87 -8.6602 2.00000 88 -8.5384 2.00000 89 -8.4856 2.00000 90 -8.4032 2.00000 91 -8.3424 2.00000 92 -8.3236 2.00000 93 -8.1953 2.00000 94 -8.1812 2.00000 95 -8.0916 2.00000 96 -8.0716 2.00000 97 -7.9651 2.00000 98 -7.9613 2.00000 99 -7.9546 2.00000 100 -7.9191 2.00000 101 -7.8529 2.00000 102 -7.8274 2.00000 103 -7.7667 2.00000 104 -7.7331 2.00000 105 -7.6980 2.00000 106 -7.6195 2.00000 107 -7.6120 2.00000 108 -7.5513 2.00000 109 -7.5390 2.00000 110 -7.5295 2.00000 111 -7.4685 2.00000 112 -7.4666 2.00000 113 -7.3890 2.00000 114 -7.3433 2.00000 115 -7.0107 2.00000 116 -6.9804 2.00000 117 -6.7664 2.00000 118 -6.7471 2.00000 119 -6.6809 2.00000 120 -6.6479 2.00000 121 -6.6441 2.00000 122 -6.6189 2.00000 123 -6.3702 2.00000 124 -6.3683 2.00000 125 -6.2296 2.00000 126 -6.1519 2.00000 127 -6.1233 2.00000 128 -6.0638 2.00000 129 -5.9263 2.00000 130 -5.9193 2.00000 131 -5.9066 2.00000 132 -5.8996 2.00000 133 -5.4295 2.00000 134 -5.3777 2.00000 135 -5.2336 2.00000 136 -5.1946 2.00000 137 -4.9979 2.00000 138 -4.9733 2.00000 139 -4.8520 2.00000 140 -4.7865 2.00000 141 -4.5057 2.00000 142 -4.4730 2.00000 143 -4.3349 2.00000 144 -4.2847 2.00000 145 -4.2275 2.00000 146 -4.2143 2.00000 147 -3.9066 2.00000 148 -3.9054 2.00000 149 -3.7453 2.00000 150 -3.7324 2.00000 151 -3.6683 2.00000 152 -3.6678 2.00000 153 -3.4207 2.00000 154 -3.3807 2.00000 155 -2.4240 2.00000 156 -2.3887 2.00000 157 -2.1685 2.00000 158 -2.1228 2.00000 159 -1.8917 1.97968 160 -1.8758 1.93856 161 -1.4486 0.00000 162 -0.7012 0.00000 163 -0.0071 0.00000 164 0.2332 0.00000 165 0.4409 0.00000 166 0.9231 0.00000 167 1.1436 0.00000 168 1.5205 0.00000 169 1.6011 0.00000 170 1.8339 0.00000 171 2.1489 0.00000 172 2.3288 0.00000 173 2.4078 0.00000 174 2.5183 0.00000 175 2.6449 0.00000 176 2.7243 0.00000 177 2.8084 0.00000 178 2.9041 0.00000 179 3.1002 0.00000 180 3.1457 0.00000 181 3.2400 0.00000 182 3.3079 0.00000 183 3.3114 0.00000 184 3.3404 0.00000 185 3.3681 0.00000 186 3.4005 0.00000 187 3.5218 0.00000 188 3.6581 0.00000 189 3.7818 0.00000 190 3.8437 0.00000 191 3.8448 0.00000 192 3.9282 0.00000 193 4.0431 0.00000 194 4.1170 0.00000 195 4.1305 0.00000 196 4.3574 0.00000 197 4.4637 0.00000 198 4.4940 0.00000 199 4.5451 0.00000 200 4.6106 0.00000 201 4.6650 0.00000 202 4.7531 0.00000 203 4.8166 0.00000 204 4.8342 0.00000 205 4.8675 0.00000 206 5.0297 0.00000 207 5.0471 0.00000 208 5.1637 0.00000 209 5.1750 0.00000 210 5.2934 0.00000 211 5.4040 0.00000 212 5.4104 0.00000 213 5.4675 0.00000 214 5.4973 0.00000 215 5.5819 0.00000 216 5.5846 0.00000 217 5.6789 0.00000 218 5.8135 0.00000 219 5.8151 0.00000 220 5.8498 0.00000 221 5.9199 0.00000 222 5.9314 0.00000 223 6.0039 0.00000 224 6.0952 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3000 2.00000 2 -28.3000 2.00000 3 -26.3986 2.00000 4 -26.3986 2.00000 5 -25.6100 2.00000 6 -25.6100 2.00000 7 -25.3848 2.00000 8 -25.3848 2.00000 9 -25.1082 2.00000 10 -25.1082 2.00000 11 -24.9441 2.00000 12 -24.9441 2.00000 13 -24.4761 2.00000 14 -24.4761 2.00000 15 -24.4006 2.00000 16 -24.4005 2.00000 17 -24.1554 2.00000 18 -24.1554 2.00000 19 -24.1239 2.00000 20 -24.1239 2.00000 21 -23.8841 2.00000 22 -23.8841 2.00000 23 -23.3242 2.00000 24 -23.3242 2.00000 25 -23.1164 2.00000 26 -23.1164 2.00000 27 -22.1828 2.00000 28 -22.1828 2.00000 29 -21.8279 2.00000 30 -21.8278 2.00000 31 -21.5328 2.00000 32 -21.5328 2.00000 33 -21.1626 2.00000 34 -21.1626 2.00000 35 -20.2975 2.00000 36 -20.2975 2.00000 37 -20.2387 2.00000 38 -20.2386 2.00000 39 -20.0550 2.00000 40 -20.0549 2.00000 41 -14.4930 2.00000 42 -14.4930 2.00000 43 -14.2933 2.00000 44 -14.2933 2.00000 45 -13.4011 2.00000 46 -13.4011 2.00000 47 -13.3307 2.00000 48 -13.3307 2.00000 49 -13.0365 2.00000 50 -13.0365 2.00000 51 -12.7338 2.00000 52 -12.7338 2.00000 53 -12.5996 2.00000 54 -12.5996 2.00000 55 -11.6957 2.00000 56 -11.6957 2.00000 57 -11.5242 2.00000 58 -11.5242 2.00000 59 -11.3400 2.00000 60 -11.3400 2.00000 61 -11.2218 2.00000 62 -11.2218 2.00000 63 -11.0036 2.00000 64 -11.0036 2.00000 65 -10.7622 2.00000 66 -10.7621 2.00000 67 -10.6256 2.00000 68 -10.6256 2.00000 69 -10.5530 2.00000 70 -10.5530 2.00000 71 -10.1038 2.00000 72 -10.1038 2.00000 73 -9.9958 2.00000 74 -9.9958 2.00000 75 -9.8939 2.00000 76 -9.8939 2.00000 77 -9.6868 2.00000 78 -9.6868 2.00000 79 -9.6500 2.00000 80 -9.6500 2.00000 81 -9.5867 2.00000 82 -9.5867 2.00000 83 -9.4783 2.00000 84 -9.4783 2.00000 85 -8.9606 2.00000 86 -8.9606 2.00000 87 -8.5444 2.00000 88 -8.5444 2.00000 89 -8.4232 2.00000 90 -8.4232 2.00000 91 -8.3055 2.00000 92 -8.3055 2.00000 93 -8.2579 2.00000 94 -8.2579 2.00000 95 -8.0905 2.00000 96 -8.0905 2.00000 97 -7.9726 2.00000 98 -7.9725 2.00000 99 -7.8600 2.00000 100 -7.8600 2.00000 101 -7.8139 2.00000 102 -7.8138 2.00000 103 -7.6632 2.00000 104 -7.6632 2.00000 105 -7.6315 2.00000 106 -7.6315 2.00000 107 -7.5530 2.00000 108 -7.5530 2.00000 109 -7.5403 2.00000 110 -7.5403 2.00000 111 -7.5277 2.00000 112 -7.5277 2.00000 113 -7.3511 2.00000 114 -7.3511 2.00000 115 -7.0732 2.00000 116 -7.0731 2.00000 117 -6.8249 2.00000 118 -6.8249 2.00000 119 -6.6503 2.00000 120 -6.6503 2.00000 121 -6.6078 2.00000 122 -6.6078 2.00000 123 -6.4172 2.00000 124 -6.4172 2.00000 125 -6.1140 2.00000 126 -6.1140 2.00000 127 -6.0533 2.00000 128 -6.0533 2.00000 129 -5.9349 2.00000 130 -5.9349 2.00000 131 -5.8415 2.00000 132 -5.8415 2.00000 133 -5.3421 2.00000 134 -5.3421 2.00000 135 -5.2357 2.00000 136 -5.2357 2.00000 137 -4.9881 2.00000 138 -4.9881 2.00000 139 -4.7815 2.00000 140 -4.7815 2.00000 141 -4.4816 2.00000 142 -4.4816 2.00000 143 -4.3318 2.00000 144 -4.3318 2.00000 145 -4.2236 2.00000 146 -4.2236 2.00000 147 -3.9005 2.00000 148 -3.9005 2.00000 149 -3.7274 2.00000 150 -3.7274 2.00000 151 -3.6861 2.00000 152 -3.6861 2.00000 153 -3.4054 2.00000 154 -3.4054 2.00000 155 -2.4091 2.00000 156 -2.4090 2.00000 157 -2.1489 2.00000 158 -2.1489 2.00000 159 -1.8809 1.95584 160 -1.8808 1.95572 161 -1.3901 0.00000 162 -1.3901 0.00000 163 0.3029 0.00000 164 0.3029 0.00000 165 1.0908 0.00000 166 1.0908 0.00000 167 1.1444 0.00000 168 1.1444 0.00000 169 1.6619 0.00000 170 1.6619 0.00000 171 1.9862 0.00000 172 1.9862 0.00000 173 2.4415 0.00000 174 2.4415 0.00000 175 2.7432 0.00000 176 2.7432 0.00000 177 2.9330 0.00000 178 2.9330 0.00000 179 3.1160 0.00000 180 3.1160 0.00000 181 3.1936 0.00000 182 3.1936 0.00000 183 3.2838 0.00000 184 3.2838 0.00000 185 3.3825 0.00000 186 3.3825 0.00000 187 3.6165 0.00000 188 3.6165 0.00000 189 3.7035 0.00000 190 3.7035 0.00000 191 3.9676 0.00000 192 3.9676 0.00000 193 4.2254 0.00000 194 4.2254 0.00000 195 4.2843 0.00000 196 4.2843 0.00000 197 4.4120 0.00000 198 4.4120 0.00000 199 4.4692 0.00000 200 4.4692 0.00000 201 4.7114 0.00000 202 4.7115 0.00000 203 4.8014 0.00000 204 4.8014 0.00000 205 4.9447 0.00000 206 4.9448 0.00000 207 5.0373 0.00000 208 5.0373 0.00000 209 5.0944 0.00000 210 5.0944 0.00000 211 5.3110 0.00000 212 5.3110 0.00000 213 5.4390 0.00000 214 5.4391 0.00000 215 5.6341 0.00000 216 5.6341 0.00000 217 5.6919 0.00000 218 5.6919 0.00000 219 5.7408 0.00000 220 5.7408 0.00000 221 5.8912 0.00000 222 5.8912 0.00000 223 5.9156 0.00000 224 5.9157 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.2987 2.00000 2 -28.2967 2.00000 3 -26.3989 2.00000 4 -26.3980 2.00000 5 -25.6207 2.00000 6 -25.5954 2.00000 7 -25.3920 2.00000 8 -25.3857 2.00000 9 -25.1156 2.00000 10 -25.0904 2.00000 11 -24.9980 2.00000 12 -24.9180 2.00000 13 -24.5363 2.00000 14 -24.5294 2.00000 15 -24.4001 2.00000 16 -24.3994 2.00000 17 -24.2078 2.00000 18 -24.1994 2.00000 19 -24.0312 2.00000 20 -23.9926 2.00000 21 -23.9011 2.00000 22 -23.8417 2.00000 23 -23.3284 2.00000 24 -23.3265 2.00000 25 -23.1201 2.00000 26 -23.1083 2.00000 27 -22.1800 2.00000 28 -22.1800 2.00000 29 -21.8594 2.00000 30 -21.8491 2.00000 31 -21.5274 2.00000 32 -21.4889 2.00000 33 -21.1895 2.00000 34 -21.1276 2.00000 35 -20.3025 2.00000 36 -20.2876 2.00000 37 -20.2609 2.00000 38 -20.2506 2.00000 39 -20.0685 2.00000 40 -20.0234 2.00000 41 -14.5851 2.00000 42 -14.5308 2.00000 43 -14.2982 2.00000 44 -14.2883 2.00000 45 -13.5759 2.00000 46 -13.4231 2.00000 47 -13.3106 2.00000 48 -13.2841 2.00000 49 -13.0751 2.00000 50 -13.0430 2.00000 51 -12.8741 2.00000 52 -12.8036 2.00000 53 -12.5470 2.00000 54 -12.3698 2.00000 55 -11.7163 2.00000 56 -11.6320 2.00000 57 -11.5219 2.00000 58 -11.5180 2.00000 59 -11.3215 2.00000 60 -11.2166 2.00000 61 -11.1579 2.00000 62 -11.0799 2.00000 63 -10.9812 2.00000 64 -10.9442 2.00000 65 -10.7970 2.00000 66 -10.7375 2.00000 67 -10.7105 2.00000 68 -10.6192 2.00000 69 -10.4908 2.00000 70 -10.4571 2.00000 71 -10.0782 2.00000 72 -10.0372 2.00000 73 -9.9830 2.00000 74 -9.9524 2.00000 75 -9.9311 2.00000 76 -9.9232 2.00000 77 -9.8215 2.00000 78 -9.7399 2.00000 79 -9.7105 2.00000 80 -9.6144 2.00000 81 -9.6003 2.00000 82 -9.5103 2.00000 83 -9.4543 2.00000 84 -9.3953 2.00000 85 -9.0403 2.00000 86 -9.0146 2.00000 87 -8.6452 2.00000 88 -8.5255 2.00000 89 -8.4511 2.00000 90 -8.4394 2.00000 91 -8.4001 2.00000 92 -8.3045 2.00000 93 -8.1854 2.00000 94 -8.1438 2.00000 95 -8.1308 2.00000 96 -8.0372 2.00000 97 -7.9875 2.00000 98 -7.9616 2.00000 99 -7.9400 2.00000 100 -7.9297 2.00000 101 -7.8276 2.00000 102 -7.7886 2.00000 103 -7.7137 2.00000 104 -7.6985 2.00000 105 -7.6678 2.00000 106 -7.6303 2.00000 107 -7.5787 2.00000 108 -7.5416 2.00000 109 -7.5235 2.00000 110 -7.5098 2.00000 111 -7.4794 2.00000 112 -7.4559 2.00000 113 -7.4059 2.00000 114 -7.3328 2.00000 115 -7.1230 2.00000 116 -7.0470 2.00000 117 -6.8713 2.00000 118 -6.7592 2.00000 119 -6.6585 2.00000 120 -6.6426 2.00000 121 -6.6243 2.00000 122 -6.5424 2.00000 123 -6.4409 2.00000 124 -6.2610 2.00000 125 -6.2034 2.00000 126 -6.1679 2.00000 127 -6.1314 2.00000 128 -6.1151 2.00000 129 -5.9364 2.00000 130 -5.9305 2.00000 131 -5.9028 2.00000 132 -5.8828 2.00000 133 -5.4577 2.00000 134 -5.3400 2.00000 135 -5.2156 2.00000 136 -5.1807 2.00000 137 -4.9837 2.00000 138 -4.9686 2.00000 139 -4.8541 2.00000 140 -4.8169 2.00000 141 -4.5205 2.00000 142 -4.4454 2.00000 143 -4.3567 2.00000 144 -4.2926 2.00000 145 -4.2227 2.00000 146 -4.2003 2.00000 147 -3.9131 2.00000 148 -3.8947 2.00000 149 -3.7681 2.00000 150 -3.7132 2.00000 151 -3.6935 2.00000 152 -3.6654 2.00000 153 -3.4064 2.00000 154 -3.3817 2.00000 155 -2.4427 2.00000 156 -2.3808 2.00000 157 -2.1703 2.00000 158 -2.1136 2.00000 159 -1.8845 1.96559 160 -1.8795 1.95151 161 -1.1467 0.00000 162 -1.0808 0.00000 163 -0.1289 0.00000 164 0.0478 0.00000 165 0.7714 0.00000 166 0.9939 0.00000 167 1.3446 0.00000 168 1.5839 0.00000 169 1.7879 0.00000 170 1.8861 0.00000 171 2.0228 0.00000 172 2.0732 0.00000 173 2.5106 0.00000 174 2.5263 0.00000 175 2.5960 0.00000 176 2.7470 0.00000 177 2.8034 0.00000 178 2.8521 0.00000 179 3.0174 0.00000 180 3.0549 0.00000 181 3.2020 0.00000 182 3.2395 0.00000 183 3.2851 0.00000 184 3.3412 0.00000 185 3.3942 0.00000 186 3.3952 0.00000 187 3.5890 0.00000 188 3.6128 0.00000 189 3.6847 0.00000 190 3.7349 0.00000 191 3.8437 0.00000 192 3.8473 0.00000 193 4.0832 0.00000 194 4.1921 0.00000 195 4.2947 0.00000 196 4.2960 0.00000 197 4.4229 0.00000 198 4.4830 0.00000 199 4.5671 0.00000 200 4.5914 0.00000 201 4.6925 0.00000 202 4.8120 0.00000 203 4.8352 0.00000 204 4.9335 0.00000 205 4.9805 0.00000 206 4.9849 0.00000 207 5.0378 0.00000 208 5.1370 0.00000 209 5.2495 0.00000 210 5.2819 0.00000 211 5.3730 0.00000 212 5.3831 0.00000 213 5.5025 0.00000 214 5.5027 0.00000 215 5.5592 0.00000 216 5.6157 0.00000 217 5.6528 0.00000 218 5.6844 0.00000 219 5.7625 0.00000 220 5.8272 0.00000 221 5.8376 0.00000 222 5.9057 0.00000 223 5.9692 0.00000 224 5.9806 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 0.000 -0.001 0.002 0.011 0.000 6.917 0.001 0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 0.000 10.351 0.002 -0.000 14.571 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.000 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.005 -0.040 0.023 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.009 0.023 -0.002 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.000 0.002 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289286 Edisp (eV): -5.25283 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.18245 79142.39147-85671.90992 -311.24952 536.68769 121.80546 Hartree 83737.95638 83998.08887-78049.15506 -122.92222 251.69762 94.72603 E(xc) -1470.19480 -1470.35705 -1473.12071 -0.97283 1.53951 0.21257 Local ************************159374.23581 386.19052 -718.63314 -217.72413 n-local -843.90294 -837.33332 -853.39802 -2.24671 1.82371 0.70930 augment 206.61302 210.50209 218.87694 3.09725 -4.62652 0.18923 Kinetic 6061.30229 6103.20405 6245.19925 48.34981 -68.43848 0.12459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69654 -6.70353 -5.86235 0.03387 0.13308 -0.07496 ------------------------------------------------------------------------------------- Total 2.99907 -2.42779 -2.39541 0.28017 0.18348 -0.03189 in kB 2.58880 -2.09567 -2.06772 0.24185 0.15838 -0.02753 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.356E+01 -.589E+00 0.148E+03 -.274E+01 0.812E+00 -.149E+03 -.829E+00 -.224E+00 0.135E+01 -.626E-04 -.316E-04 -.957E-04 0.356E+01 -.589E+00 0.148E+03 -.274E+01 0.812E+00 -.149E+03 -.829E+00 -.224E+00 0.135E+01 -.516E-04 -.711E-04 -.942E-04 0.313E+01 -.251E+01 -.279E+03 -.334E+01 0.194E+01 0.278E+03 0.202E+00 0.582E+00 0.123E+01 0.225E-05 0.516E-04 -.717E-03 0.313E+01 -.251E+01 -.279E+03 -.334E+01 0.194E+01 0.278E+03 0.202E+00 0.582E+00 0.123E+01 0.277E-05 0.505E-04 -.718E-03 -.658E+01 -.113E+02 -.290E+03 0.525E+01 0.129E+02 0.284E+03 0.131E+01 -.156E+01 0.554E+01 -.554E-03 0.138E-03 0.362E-03 0.402E+01 0.467E+01 0.994E+03 -.549E+01 -.725E+01 -.100E+04 0.144E+01 0.262E+01 0.623E+01 0.214E-03 0.616E-03 -.186E-02 -.658E+01 -.113E+02 -.290E+03 0.525E+01 0.129E+02 0.284E+03 0.131E+01 -.156E+01 0.554E+01 -.553E-03 0.133E-03 0.340E-03 0.402E+01 0.467E+01 0.994E+03 -.549E+01 -.725E+01 -.100E+04 0.144E+01 0.262E+01 0.623E+01 0.134E-03 0.885E-03 -.570E-03 -.187E+03 0.105E+03 -.200E+03 0.222E+03 -.125E+03 0.191E+03 -.354E+02 0.208E+02 0.868E+01 0.600E-03 0.121E-02 0.155E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.322E+02 -.282E+02 0.158E+02 -.302E-03 -.300E-02 -.228E-02 -.187E+03 0.105E+03 -.200E+03 0.222E+03 -.125E+03 0.191E+03 -.354E+02 0.208E+02 0.868E+01 0.599E-03 0.121E-02 0.157E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.322E+02 -.282E+02 0.158E+02 -.608E-03 -.338E-02 -.254E-02 -.332E+02 -.998E+02 -.832E+03 0.368E+02 0.113E+03 0.864E+03 -.358E+01 -.128E+02 -.314E+02 0.689E-03 0.497E-03 0.481E-03 -.542E+01 0.225E+03 0.127E+04 0.626E+01 -.265E+03 -.131E+04 -.827E+00 0.401E+02 0.359E+02 0.712E-03 -.316E-02 0.691E-03 -.332E+02 -.998E+02 -.832E+03 0.368E+02 0.113E+03 0.864E+03 -.358E+01 -.128E+02 -.314E+02 0.691E-03 0.490E-03 0.471E-03 -.542E+01 0.225E+03 0.127E+04 0.626E+01 -.265E+03 -.131E+04 -.827E+00 0.401E+02 0.359E+02 0.729E-03 -.239E-02 0.103E-02 0.754E+01 -.187E+03 0.757E+02 -.947E+01 0.224E+03 -.110E+03 0.194E+01 -.371E+02 0.344E+02 -.253E-03 0.139E-02 0.431E-02 0.555E+02 0.107E+03 0.494E+03 -.607E+02 -.121E+03 -.464E+03 0.523E+01 0.137E+02 -.298E+02 -.458E-03 0.133E-03 0.124E-02 0.754E+01 -.187E+03 0.757E+02 -.947E+01 0.224E+03 -.110E+03 0.194E+01 -.371E+02 0.344E+02 -.238E-03 0.135E-02 0.429E-02 0.555E+02 0.107E+03 0.494E+03 -.607E+02 -.121E+03 -.464E+03 0.523E+01 0.137E+02 -.298E+02 -.373E-03 0.181E-03 0.105E-02 0.174E+03 0.148E+03 -.260E+03 -.207E+03 -.175E+03 0.254E+03 0.330E+02 0.277E+02 0.526E+01 0.610E-03 0.909E-03 0.185E-02 -.242E+03 -.966E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.698E+01 -.248E-02 -.170E-02 -.798E-03 0.174E+03 0.148E+03 -.260E+03 -.207E+03 -.175E+03 0.254E+03 0.330E+02 0.277E+02 0.526E+01 0.610E-03 0.920E-03 0.184E-02 -.242E+03 -.966E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.698E+01 -.236E-02 -.133E-02 -.933E-03 -.181E+02 -.227E+02 0.223E+03 0.915E+01 0.241E+02 -.262E+03 0.896E+01 -.142E+01 0.386E+02 -.106E-03 -.955E-03 0.307E-02 0.228E+02 0.357E+02 0.585E+03 -.154E+02 -.466E+02 -.559E+03 -.743E+01 0.109E+02 -.264E+02 -.711E-03 -.157E-02 -.205E-02 -.181E+02 -.227E+02 0.223E+03 0.915E+01 0.241E+02 -.262E+03 0.896E+01 -.142E+01 0.386E+02 -.116E-03 -.102E-02 0.312E-02 0.228E+02 0.357E+02 0.585E+03 -.154E+02 -.466E+02 -.559E+03 -.743E+01 0.109E+02 -.264E+02 -.640E-03 -.195E-02 -.207E-02 -.337E+02 0.292E+02 0.664E+02 0.709E+02 -.390E+02 -.470E+02 -.373E+02 0.984E+01 -.195E+02 -.277E-02 0.449E-02 -.498E-03 0.523E+02 -.559E+02 0.773E+03 -.775E+02 0.664E+02 -.765E+03 0.252E+02 -.104E+02 -.804E+01 0.804E-03 -.233E-02 -.172E-03 -.337E+02 0.292E+02 0.664E+02 0.709E+02 -.390E+02 -.470E+02 -.373E+02 0.984E+01 -.195E+02 -.266E-02 0.445E-02 -.469E-03 0.523E+02 -.559E+02 0.773E+03 -.775E+02 0.664E+02 -.765E+03 0.252E+02 -.104E+02 -.804E+01 0.853E-03 -.196E-02 -.229E-03 0.489E+02 -.254E+02 0.185E+03 -.696E+02 0.400E+02 -.157E+03 0.207E+02 -.147E+02 -.284E+02 -.107E-02 -.146E-02 -.556E-04 -.536E+02 -.791E+01 0.507E+03 0.388E+02 -.705E+01 -.482E+03 0.149E+02 0.150E+02 -.250E+02 0.107E-02 -.357E-03 -.897E-03 0.489E+02 -.254E+02 0.185E+03 -.696E+02 0.400E+02 -.157E+03 0.207E+02 -.147E+02 -.284E+02 -.111E-02 -.153E-02 -.121E-03 -.536E+02 -.791E+01 0.507E+03 0.388E+02 -.705E+01 -.482E+03 0.149E+02 0.150E+02 -.250E+02 0.982E-03 -.334E-03 -.670E-03 0.680E+01 -.310E+01 -.750E+03 -.235E+02 0.496E+01 0.777E+03 0.168E+02 -.183E+01 -.273E+02 0.152E-02 0.112E-02 -.107E-02 0.109E+02 0.599E+01 -.108E+04 -.277E+02 0.135E+02 0.111E+04 0.167E+02 -.195E+02 -.273E+02 -.124E-03 -.155E-02 -.339E-02 0.680E+01 -.310E+01 -.750E+03 -.235E+02 0.496E+01 0.777E+03 0.168E+02 -.183E+01 -.273E+02 0.152E-02 0.111E-02 -.107E-02 0.109E+02 0.599E+01 -.108E+04 -.277E+02 0.135E+02 0.111E+04 0.167E+02 -.195E+02 -.273E+02 -.126E-03 -.154E-02 -.339E-02 0.631E+01 0.127E+01 -.809E+03 0.778E+01 0.115E+01 0.837E+03 -.141E+02 -.241E+01 -.279E+02 0.207E-02 0.389E-03 -.213E-02 -.293E+02 0.193E+02 -.106E+04 0.659E+02 -.122E+02 0.107E+04 -.367E+02 -.709E+01 -.973E+01 -.177E-02 0.246E-02 -.274E-02 0.631E+01 0.127E+01 -.809E+03 0.778E+01 0.115E+01 0.837E+03 -.141E+02 -.241E+01 -.279E+02 0.207E-02 0.390E-03 -.214E-02 -.293E+02 0.193E+02 -.106E+04 0.659E+02 -.122E+02 0.107E+04 -.367E+02 -.709E+01 -.973E+01 -.177E-02 0.246E-02 -.273E-02 -.160E+02 -.439E+02 -.109E+04 0.322E+02 0.535E+02 0.105E+04 -.162E+02 -.960E+01 0.371E+02 0.145E-02 0.657E-03 -.369E-02 0.721E+01 -.621E+01 -.423E+03 -.617E+01 0.179E+02 0.449E+03 -.993E+00 -.118E+02 -.259E+02 0.238E-02 -.509E-04 -.135E-02 -.160E+02 -.439E+02 -.109E+04 0.322E+02 0.535E+02 0.105E+04 -.162E+02 -.960E+01 0.371E+02 0.145E-02 0.656E-03 -.369E-02 0.721E+01 -.621E+01 -.423E+03 -.617E+01 0.179E+02 0.449E+03 -.993E+00 -.118E+02 -.259E+02 0.237E-02 -.455E-04 -.132E-02 0.143E+02 -.431E+02 -.308E+02 -.167E+02 0.485E+02 0.366E+02 0.243E+01 -.540E+01 -.579E+01 0.128E-04 0.866E-05 0.324E-03 0.268E+01 0.157E+02 0.173E+03 -.866E+00 -.187E+02 -.178E+03 -.182E+01 0.302E+01 0.480E+01 -.263E-04 -.114E-04 -.196E-03 0.143E+02 -.431E+02 -.308E+02 -.167E+02 0.485E+02 0.366E+02 0.243E+01 -.540E+01 -.579E+01 0.114E-04 0.438E-05 0.330E-03 0.268E+01 0.157E+02 0.173E+03 -.866E+00 -.187E+02 -.178E+03 -.182E+01 0.302E+01 0.480E+01 0.284E-04 -.119E-03 -.274E-03 -.463E+02 0.334E+02 -.165E+01 0.520E+02 -.383E+02 0.493E+01 -.569E+01 0.493E+01 -.325E+01 0.964E-04 -.534E-04 0.325E-03 0.382E+02 -.223E+02 0.129E+03 -.432E+02 0.273E+02 -.131E+03 0.499E+01 -.499E+01 0.189E+01 -.692E-04 0.395E-04 -.234E-03 -.463E+02 0.334E+02 -.165E+01 0.520E+02 -.383E+02 0.493E+01 -.569E+01 0.493E+01 -.325E+01 0.981E-04 -.641E-04 0.328E-03 0.382E+02 -.223E+02 0.129E+03 -.432E+02 0.273E+02 -.131E+03 0.499E+01 -.499E+01 0.189E+01 -.949E-04 0.344E-04 -.208E-03 0.515E+02 0.500E+02 0.557E+02 -.570E+02 -.553E+02 -.588E+02 0.557E+01 0.527E+01 0.316E+01 -.191E-03 0.174E-03 0.668E-04 -.363E+02 -.215E+02 0.115E+03 0.426E+02 0.251E+02 -.114E+03 -.627E+01 -.357E+01 -.658E+00 0.140E-03 -.199E-04 -.156E-03 0.515E+02 0.500E+02 0.557E+02 -.570E+02 -.553E+02 -.588E+02 0.557E+01 0.527E+01 0.316E+01 -.176E-03 0.185E-03 0.714E-04 -.363E+02 -.215E+02 0.115E+03 0.426E+02 0.251E+02 -.114E+03 -.627E+01 -.357E+01 -.658E+00 0.151E-03 0.149E-04 -.182E-03 0.343E+02 -.617E+02 0.184E+02 -.377E+02 0.691E+02 -.187E+02 0.341E+01 -.744E+01 0.331E+00 -.175E-04 -.699E-04 0.151E-03 -.114E+02 0.263E+02 0.192E+03 0.122E+02 -.322E+02 -.197E+03 -.835E+00 0.584E+01 0.456E+01 -.254E-04 -.212E-03 -.171E-03 0.343E+02 -.617E+02 0.184E+02 -.377E+02 0.691E+02 -.187E+02 0.341E+01 -.744E+01 0.331E+00 -.111E-04 -.680E-04 0.150E-03 -.114E+02 0.263E+02 0.192E+03 0.122E+02 -.322E+02 -.197E+03 -.835E+00 0.584E+01 0.456E+01 -.758E-05 -.128E-03 -.192E-03 -.678E+02 -.862E+01 0.651E+02 0.754E+02 0.865E+01 -.673E+02 -.759E+01 -.365E-01 0.222E+01 -.616E-04 -.133E-03 0.602E-04 -.197E+01 -.279E+01 0.159E+03 -.100E+01 0.332E+01 -.164E+03 0.297E+01 -.515E+00 0.461E+01 -.162E-03 -.812E-06 -.413E-03 -.678E+02 -.862E+01 0.651E+02 0.754E+02 0.865E+01 -.673E+02 -.759E+01 -.365E-01 0.222E+01 -.724E-04 -.139E-03 0.512E-04 -.197E+01 -.279E+01 0.159E+03 -.100E+01 0.332E+01 -.164E+03 0.297E+01 -.515E+00 0.461E+01 -.877E-04 -.128E-04 -.291E-03 0.306E+02 0.326E+02 0.827E+02 -.330E+02 -.369E+02 -.867E+02 0.241E+01 0.435E+01 0.398E+01 0.540E-04 -.541E-04 -.573E-06 -.609E+02 -.379E+02 0.109E+03 0.677E+02 0.422E+02 -.110E+03 -.680E+01 -.418E+01 0.129E+01 0.701E-04 0.553E-04 -.155E-03 0.306E+02 0.326E+02 0.827E+02 -.330E+02 -.369E+02 -.867E+02 0.241E+01 0.435E+01 0.398E+01 0.610E-04 -.200E-04 0.168E-04 -.609E+02 -.379E+02 0.109E+03 0.677E+02 0.422E+02 -.110E+03 -.680E+01 -.418E+01 0.129E+01 0.577E-04 0.621E-04 -.133E-03 0.540E+01 -.161E+02 -.445E+02 -.670E+01 0.200E+02 0.392E+02 0.134E+01 -.389E+01 0.531E+01 0.289E-04 0.860E-05 0.211E-04 0.154E+02 0.673E+02 -.154E+03 -.162E+02 -.749E+02 0.153E+03 0.750E+00 0.753E+01 0.188E+01 0.488E-04 0.107E-04 -.444E-03 0.540E+01 -.161E+02 -.445E+02 -.670E+01 0.200E+02 0.392E+02 0.134E+01 -.389E+01 0.531E+01 0.287E-04 0.705E-05 0.226E-04 0.154E+02 0.673E+02 -.154E+03 -.162E+02 -.749E+02 0.153E+03 0.750E+00 0.753E+01 0.188E+01 0.485E-04 0.116E-04 -.444E-03 -.491E+02 0.146E+02 -.976E+02 0.552E+02 -.185E+02 0.960E+02 -.607E+01 0.388E+01 0.165E+01 -.220E-04 0.838E-04 -.172E-03 -.485E+02 -.149E+02 -.140E+03 0.543E+02 0.170E+02 0.137E+03 -.579E+01 -.208E+01 0.369E+01 -.268E-04 -.104E-03 -.407E-03 -.491E+02 0.146E+02 -.976E+02 0.552E+02 -.185E+02 0.960E+02 -.607E+01 0.388E+01 0.165E+01 -.222E-04 0.825E-04 -.173E-03 -.485E+02 -.149E+02 -.140E+03 0.543E+02 0.170E+02 0.137E+03 -.579E+01 -.208E+01 0.369E+01 -.280E-04 -.104E-03 -.407E-03 0.416E+02 0.187E+02 -.111E+03 -.471E+02 -.226E+02 0.110E+03 0.550E+01 0.393E+01 0.152E+01 0.331E-04 0.313E-04 -.232E-03 0.719E+02 -.291E+02 -.208E+03 -.792E+02 0.322E+02 0.210E+03 0.731E+01 -.311E+01 -.255E+01 0.742E-04 0.651E-04 -.515E-03 0.416E+02 0.187E+02 -.111E+03 -.471E+02 -.226E+02 0.110E+03 0.550E+01 0.393E+01 0.152E+01 0.326E-04 0.315E-04 -.231E-03 0.719E+02 -.291E+02 -.208E+03 -.792E+02 0.322E+02 0.210E+03 0.731E+01 -.311E+01 -.255E+01 0.745E-04 0.649E-04 -.515E-03 -.353E+01 -.173E+02 -.510E+02 0.463E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.545E+01 0.507E-04 0.278E-04 -.960E-05 0.555E+01 0.490E+02 -.130E+03 -.723E+01 -.550E+02 0.126E+03 0.165E+01 0.592E+01 0.389E+01 -.126E-03 -.638E-04 -.562E-03 -.353E+01 -.173E+02 -.510E+02 0.463E+01 0.213E+02 0.456E+02 -.112E+01 -.401E+01 0.545E+01 0.509E-04 0.294E-04 -.104E-04 0.555E+01 0.490E+02 -.130E+03 -.723E+01 -.550E+02 0.126E+03 0.165E+01 0.592E+01 0.389E+01 -.127E-03 -.636E-04 -.562E-03 0.636E+02 -.439E+02 -.221E+03 -.698E+02 0.481E+02 0.225E+03 0.629E+01 -.421E+01 -.365E+01 -.123E-03 0.989E-04 -.354E-03 0.385E+02 0.672E+01 -.620E+01 -.451E+02 -.784E+01 0.183E+01 0.661E+01 0.112E+01 0.431E+01 0.352E-04 -.461E-04 0.589E-04 0.636E+02 -.439E+02 -.221E+03 -.698E+02 0.481E+02 0.225E+03 0.629E+01 -.421E+01 -.365E+01 -.123E-03 0.989E-04 -.354E-03 0.385E+02 0.672E+01 -.620E+01 -.451E+02 -.784E+01 0.183E+01 0.661E+01 0.112E+01 0.431E+01 0.345E-04 -.446E-04 0.625E-04 -.337E+02 0.508E+02 -.239E+03 0.370E+02 -.563E+02 0.245E+03 -.335E+01 0.560E+01 -.529E+01 0.139E-03 -.680E-04 -.361E-03 -.320E+02 0.210E+02 -.109E+02 0.383E+02 -.235E+02 0.709E+01 -.626E+01 0.255E+01 0.378E+01 0.259E-04 0.409E-05 0.161E-03 -.337E+02 0.508E+02 -.239E+03 0.370E+02 -.563E+02 0.245E+03 -.335E+01 0.560E+01 -.529E+01 0.139E-03 -.681E-04 -.361E-03 -.320E+02 0.210E+02 -.109E+02 0.383E+02 -.235E+02 0.709E+01 -.626E+01 0.255E+01 0.378E+01 0.253E-04 0.414E-05 0.157E-03 ----------------------------------------------------------------------------------------------- 0.207E+02 0.513E+02 0.105E+03 0.497E-12 -.437E-12 -.467E-12 -.207E+02 -.513E+02 -.105E+03 0.291E-02 -.379E-02 -.256E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14949 -0.10580 15.12573 0.010160 0.002762 -0.015708 3.45574 4.84450 15.12573 0.010160 0.002762 -0.015708 6.92047 9.11939 21.19345 -0.012176 -0.005174 -0.013333 3.31523 4.16910 21.19345 -0.012176 -0.005174 -0.013333 3.16865 8.15087 18.89396 -0.013033 0.006721 0.041436 3.83624 1.61603 12.60834 -0.032762 0.041160 -0.033414 6.77388 3.20057 18.89396 -0.013033 0.006721 0.041436 0.23101 6.56633 12.60834 -0.032762 0.041160 -0.033414 0.81724 2.40294 18.72366 -0.012350 0.004147 -0.013955 6.37255 7.56156 12.37546 0.017902 -0.012289 -0.001818 4.42247 7.35324 18.72366 -0.012350 0.004147 -0.013955 2.76731 2.61126 12.37546 0.017902 -0.012289 -0.001818 3.23804 8.79813 20.30854 0.017206 -0.016854 -0.033322 3.85830 0.52331 11.66941 0.013353 -0.023087 -0.015432 6.84328 3.84783 20.30854 0.017206 -0.016854 -0.033322 0.25307 5.47361 11.66941 0.013353 -0.023087 -0.015432 3.04947 9.20516 17.91471 0.004008 0.002567 -0.006121 3.60659 1.02175 14.04754 0.015602 -0.013916 0.056698 6.65471 4.25487 17.91471 0.004008 0.002567 -0.006121 0.00135 5.97204 14.04754 0.015602 -0.013916 0.056698 2.01674 7.21142 18.90864 0.006814 0.022271 0.005019 5.16641 2.33341 12.69906 0.008793 -0.006475 -0.006198 5.62198 2.26112 18.90864 0.006814 0.022271 0.005019 1.56118 7.28370 12.69906 0.008793 -0.006475 -0.006198 1.25306 0.74858 16.42953 0.019303 -0.021573 -0.014381 5.38758 8.88293 14.30364 -0.013460 0.025190 0.025979 4.85829 5.69888 16.42953 0.019303 -0.021573 -0.014381 1.78235 3.93264 14.30364 -0.013460 0.025190 0.025979 2.02436 5.03682 16.79781 -0.013644 -0.004949 -0.031443 4.86440 4.73919 13.74769 -0.017788 0.008586 0.028371 5.62960 0.08652 16.79781 -0.013644 -0.004949 -0.031443 1.25916 9.68948 13.74769 -0.017788 0.008586 0.028371 0.52676 7.80556 15.84336 -0.024214 -0.022069 0.004511 6.62399 1.92765 14.71889 0.000261 -0.010091 0.020722 4.13199 2.85527 15.84336 -0.024214 -0.022069 0.004511 3.01876 6.87794 14.71889 0.000261 -0.010091 0.020722 1.17852 0.62407 20.58154 -0.001340 0.013878 -0.023303 1.31042 7.94371 21.91472 -0.023539 -0.036468 0.041029 4.78375 5.57436 20.58154 -0.001340 0.013878 -0.023303 4.91565 2.99342 21.91472 -0.023539 -0.036468 0.041029 1.70206 5.41424 20.77932 -0.006891 0.001961 -0.026247 2.01145 2.74619 22.07209 -0.046644 0.006431 0.002650 5.30729 0.46395 20.77932 -0.006891 0.001961 -0.026247 5.61668 7.69649 22.07209 -0.046644 0.006431 0.002650 3.43130 5.06608 23.14544 -0.007006 0.009416 0.001570 3.24678 3.25071 19.42760 0.048119 -0.012514 0.010887 7.03653 0.11579 23.14544 -0.007006 0.009416 0.001570 6.85201 8.20100 19.42760 0.048119 -0.012514 0.010887 0.97708 1.37011 17.12792 -0.005874 0.018854 0.014515 5.71129 8.36348 13.46694 -0.002042 -0.012138 -0.031997 4.58232 6.32041 17.12792 -0.005874 0.018854 0.014515 2.10606 3.41319 13.46694 -0.002042 -0.012138 -0.031997 1.92570 0.16892 16.84056 -0.005367 0.002665 0.001567 4.70942 9.57075 14.03316 0.003281 -0.012204 -0.006494 5.53094 5.11921 16.84056 -0.005367 0.002665 0.001567 1.10419 4.62046 14.03316 0.003281 -0.012204 -0.006494 1.35247 4.43216 16.42318 -0.007092 0.029768 0.017053 5.73812 5.22002 13.83370 -0.018078 -0.018037 -0.009821 4.95770 9.38245 16.42318 -0.007092 0.029768 0.017053 2.13288 0.26972 13.83370 -0.018078 -0.018037 -0.009821 1.59836 5.91883 16.74697 -0.001646 -0.007358 0.002803 4.99135 3.95113 13.14871 -0.002184 -0.009549 -0.000064 5.20359 0.96854 16.74697 -0.001646 -0.007358 0.002803 1.38611 8.90143 13.14871 -0.002184 -0.009549 -0.000064 1.47399 7.80603 15.56174 0.011095 0.009004 -0.018085 6.05870 2.04028 13.84339 -0.014815 -0.001360 -0.023279 5.07922 2.85573 15.56174 0.011095 0.009004 -0.018085 2.45347 6.99057 13.84339 -0.014815 -0.001360 -0.023279 0.16132 7.10395 15.18376 0.027979 0.005617 0.005525 0.23756 2.43688 14.55311 0.016692 0.007479 -0.001892 3.76655 2.15365 15.18376 0.027979 0.005617 0.005525 3.84280 7.38717 14.55311 0.016692 0.007479 -0.001892 0.98426 1.21207 19.77399 0.030703 0.013076 0.030027 1.22261 6.98966 21.66338 -0.000012 -0.005700 0.017538 4.58950 6.16237 19.77399 0.030703 0.013076 0.030027 4.82785 2.03936 21.66338 -0.000012 -0.005700 0.017538 1.99641 0.09814 20.34799 0.034005 -0.008160 -0.005387 2.11817 8.22294 21.38541 0.015240 -0.007586 -0.006186 5.60164 5.04843 20.34799 0.034005 -0.008160 -0.005387 5.72340 3.27264 21.38541 0.015240 -0.007586 -0.006186 0.90136 4.84254 20.54466 0.023620 0.016395 0.011556 1.15276 3.10114 22.36104 0.012982 -0.016039 -0.035071 4.50659 -0.10776 20.54466 0.023620 0.016395 0.011556 4.75800 8.05144 22.36104 0.012982 -0.016039 -0.035071 1.86097 6.00819 19.97155 0.001284 0.001006 0.020691 1.76376 1.93680 21.53124 -0.014482 0.014566 0.030068 5.46620 1.05789 19.97155 0.001284 0.001006 0.020691 5.36900 6.88709 21.53124 -0.014482 0.014566 0.030068 2.70313 5.53447 23.58919 0.007703 -0.015421 -0.015963 2.43457 3.10531 18.88922 -0.032490 0.009741 -0.022418 6.30836 0.58417 23.58919 0.007703 -0.015421 -0.015963 6.03981 8.05561 18.88922 -0.032490 0.009741 -0.022418 0.19194 -0.52604 23.78033 -0.000733 0.012265 0.013624 0.43838 7.87139 18.93923 -0.016443 0.013486 0.007493 3.79717 4.42426 23.78033 -0.000733 0.012265 0.013624 4.04361 2.92109 18.93923 -0.016443 0.013486 0.007493 ----------------------------------------------------------------------------------- total drift: 0.001536 -0.001519 0.003342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6056373820 eV energy without entropy= -504.5938196612 energy(sigma->0) = -504.59972852 d Force = 0.8717925E-03[ 0.779E-03, 0.964E-03] d Energy = 0.8808640E-03-0.907E-05 d Force =-0.3345509E+00[-0.329E+00,-0.340E+00] d Ewald =-0.3345493E+00-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000881 1 .order -0.000872 -0.000964 -0.000779 (g-gl).g = 0.713E-02 g.g = 0.705E-02 gl.gl = 0.434E-02 g(Force) = 0.705E-02 g(Stress)= 0.000E+00 ortho =-0.881E-04 gamma = 1.64047 trial = 0.13974 opt step = 0.55897 (harmonic = 0.72749) maximal distance =0.00770426 next E = -504.607267 (d E = -0.00251) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7009735E-02 (-0.3740798E+00) number of electron 319.9999987 magnetization augmentation part 24.2890435 magnetization free energy = -0.499345795010E+03 energy without entropy= -0.499335008652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7453707E-02 (-0.8089256E-02) number of electron 319.9999987 magnetization augmentation part 24.2816869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 0.8753 free energy = -0.499353248717E+03 energy without entropy= -0.499339785702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3670381E-03 (-0.2278998E-03) number of electron 319.9999987 magnetization augmentation part 24.3008596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 0.9311 0.4346 free energy = -0.499353615755E+03 energy without entropy= -0.499347161352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8489149E-03 (-0.1081262E-03) number of electron 319.9999987 magnetization augmentation part 24.2826809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.7952 0.9468 0.2751 free energy = -0.499352766840E+03 energy without entropy= -0.499339451276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1543089E-03 (-0.6439188E-04) number of electron 319.9999987 magnetization augmentation part 24.2902889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.2188 0.9850 0.9850 0.2701 free energy = -0.499352612531E+03 energy without entropy= -0.499341699074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3795612E-05 (-0.1447003E-04) number of electron 319.9999987 magnetization augmentation part 24.2879094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.3441 1.0826 1.0826 0.8008 0.2693 free energy = -0.499352616327E+03 energy without entropy= -0.499340898837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5603360E-06 (-0.2169458E-05) number of electron 319.9999987 magnetization augmentation part 24.2879094 magnetization free energy = -0.499352615766E+03 energy without entropy= -0.499341264182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5430 2 -41.5430 3 -44.5259 4 -44.5259 5 -99.8708 6 -95.9885 7 -99.8708 8 -95.9888 9 -79.6639 10 -75.6774 11 -79.6639 12 -75.6767 13 -79.8840 14 -75.2768 15 -79.8840 16 -75.2777 17 -79.2001 18 -76.1320 19 -79.2001 20 -76.1321 21 -79.5489 22 -75.9231 23 -79.5489 24 -75.9237 25 -78.3624 26 -77.0440 27 -78.3624 28 -77.0440 29 -78.5727 30 -76.5112 31 -78.5727 32 -76.5112 33 -77.5132 34 -77.3375 35 -77.5132 36 -77.3375 37 -80.6094 38 -80.5724 39 -80.6094 40 -80.5724 41 -80.4750 42 -80.8313 43 -80.4750 44 -80.8313 45 -81.7248 46 -79.8055 47 -81.7248 48 -79.8055 49 -42.2955 50 -39.4782 51 -42.2955 52 -39.4781 53 -42.1063 54 -40.2440 55 -42.1063 56 -40.2440 57 -42.3379 58 -39.7391 59 -42.3379 60 -39.7391 61 -42.2533 62 -39.6977 63 -42.2533 64 -39.6978 65 -41.2462 66 -39.6151 67 -41.2462 68 -39.6152 69 -40.1533 70 -41.0822 71 -40.1533 72 -41.0822 73 -43.4142 74 -44.1120 75 -43.4142 76 -44.1120 77 -43.8891 78 -43.7700 79 -43.8891 80 -43.7700 81 -43.5164 82 -44.9337 83 -43.5164 84 -44.9337 85 -43.4014 86 -43.8447 87 -43.4014 88 -43.8447 89 -45.6016 90 -43.1971 91 -45.6016 92 -43.1971 93 -45.4765 94 -43.0895 95 -45.4765 96 -43.0895 E-fermi : -1.8094 XC(G=0): -4.3116 alpha+bet : -3.1374 Fermi energy: -1.8093886194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3159 2.00000 2 -28.2985 2.00000 3 -26.4062 2.00000 4 -26.3991 2.00000 5 -25.6422 2.00000 6 -25.6017 2.00000 7 -25.3744 2.00000 8 -25.3475 2.00000 9 -25.2458 2.00000 10 -25.0899 2.00000 11 -24.9319 2.00000 12 -24.9228 2.00000 13 -24.4807 2.00000 14 -24.4780 2.00000 15 -24.4064 2.00000 16 -24.3858 2.00000 17 -24.1560 2.00000 18 -24.1547 2.00000 19 -24.1321 2.00000 20 -24.1194 2.00000 21 -23.9614 2.00000 22 -23.8444 2.00000 23 -23.3274 2.00000 24 -23.3128 2.00000 25 -23.1103 2.00000 26 -23.0980 2.00000 27 -22.1767 2.00000 28 -22.1738 2.00000 29 -21.8152 2.00000 30 -21.8133 2.00000 31 -21.5678 2.00000 32 -21.4839 2.00000 33 -21.1932 2.00000 34 -21.0930 2.00000 35 -20.3255 2.00000 36 -20.2804 2.00000 37 -20.2598 2.00000 38 -20.2253 2.00000 39 -20.0782 2.00000 40 -19.9938 2.00000 41 -14.6557 2.00000 42 -14.3001 2.00000 43 -14.2820 2.00000 44 -14.2239 2.00000 45 -13.6711 2.00000 46 -13.5175 2.00000 47 -13.2797 2.00000 48 -13.2139 2.00000 49 -13.1687 2.00000 50 -12.8313 2.00000 51 -12.8022 2.00000 52 -12.6797 2.00000 53 -12.5848 2.00000 54 -12.5124 2.00000 55 -11.8877 2.00000 56 -11.7235 2.00000 57 -11.5524 2.00000 58 -11.4555 2.00000 59 -11.4093 2.00000 60 -11.3270 2.00000 61 -11.2718 2.00000 62 -11.1104 2.00000 63 -11.0316 2.00000 64 -10.9908 2.00000 65 -10.8110 2.00000 66 -10.7801 2.00000 67 -10.6071 2.00000 68 -10.5957 2.00000 69 -10.4469 2.00000 70 -10.3552 2.00000 71 -10.2301 2.00000 72 -10.0792 2.00000 73 -10.0103 2.00000 74 -9.9820 2.00000 75 -9.9382 2.00000 76 -9.9193 2.00000 77 -9.8786 2.00000 78 -9.7469 2.00000 79 -9.6530 2.00000 80 -9.5917 2.00000 81 -9.5844 2.00000 82 -9.5045 2.00000 83 -9.4536 2.00000 84 -9.3939 2.00000 85 -9.1373 2.00000 86 -8.7008 2.00000 87 -8.6562 2.00000 88 -8.5175 2.00000 89 -8.4898 2.00000 90 -8.3800 2.00000 91 -8.3219 2.00000 92 -8.2888 2.00000 93 -8.2453 2.00000 94 -8.1987 2.00000 95 -8.1326 2.00000 96 -8.1181 2.00000 97 -7.9987 2.00000 98 -7.9756 2.00000 99 -7.8952 2.00000 100 -7.8213 2.00000 101 -7.7804 2.00000 102 -7.7628 2.00000 103 -7.7367 2.00000 104 -7.7203 2.00000 105 -7.6678 2.00000 106 -7.6549 2.00000 107 -7.6413 2.00000 108 -7.5706 2.00000 109 -7.5549 2.00000 110 -7.5189 2.00000 111 -7.5061 2.00000 112 -7.4449 2.00000 113 -7.4267 2.00000 114 -7.2240 2.00000 115 -7.0928 2.00000 116 -6.9379 2.00000 117 -6.7614 2.00000 118 -6.7337 2.00000 119 -6.7032 2.00000 120 -6.6596 2.00000 121 -6.6259 2.00000 122 -6.6018 2.00000 123 -6.4782 2.00000 124 -6.4152 2.00000 125 -6.2548 2.00000 126 -6.1131 2.00000 127 -6.0058 2.00000 128 -6.0026 2.00000 129 -5.9280 2.00000 130 -5.9243 2.00000 131 -5.8757 2.00000 132 -5.8042 2.00000 133 -5.3920 2.00000 134 -5.3186 2.00000 135 -5.2444 2.00000 136 -5.1963 2.00000 137 -5.0120 2.00000 138 -4.9530 2.00000 139 -4.8566 2.00000 140 -4.7183 2.00000 141 -4.5263 2.00000 142 -4.4398 2.00000 143 -4.3886 2.00000 144 -4.2772 2.00000 145 -4.2126 2.00000 146 -4.1448 2.00000 147 -3.9095 2.00000 148 -3.8828 2.00000 149 -3.7550 2.00000 150 -3.7509 2.00000 151 -3.6553 2.00000 152 -3.6440 2.00000 153 -3.4386 2.00000 154 -3.3605 2.00000 155 -2.4485 2.00000 156 -2.3776 2.00000 157 -2.1947 2.00000 158 -2.1017 2.00000 159 -1.8940 1.98325 160 -1.8616 1.86062 161 -1.7883 0.54996 162 -0.5742 0.00000 163 -0.0425 0.00000 164 -0.0413 0.00000 165 0.6347 0.00000 166 1.0218 0.00000 167 1.4660 0.00000 168 1.5782 0.00000 169 1.7630 0.00000 170 1.8665 0.00000 171 2.0416 0.00000 172 2.1709 0.00000 173 2.4468 0.00000 174 2.4726 0.00000 175 2.6627 0.00000 176 2.7018 0.00000 177 2.8191 0.00000 178 2.9003 0.00000 179 2.9601 0.00000 180 3.0628 0.00000 181 3.0798 0.00000 182 3.1845 0.00000 183 3.1952 0.00000 184 3.3001 0.00000 185 3.3546 0.00000 186 3.4767 0.00000 187 3.5265 0.00000 188 3.6222 0.00000 189 3.6690 0.00000 190 3.7940 0.00000 191 3.8190 0.00000 192 4.0079 0.00000 193 4.0379 0.00000 194 4.1584 0.00000 195 4.1796 0.00000 196 4.2443 0.00000 197 4.3261 0.00000 198 4.3541 0.00000 199 4.5068 0.00000 200 4.5922 0.00000 201 4.6007 0.00000 202 4.7247 0.00000 203 4.9279 0.00000 204 4.9364 0.00000 205 5.0009 0.00000 206 5.0861 0.00000 207 5.1290 0.00000 208 5.2378 0.00000 209 5.3273 0.00000 210 5.3418 0.00000 211 5.4143 0.00000 212 5.4185 0.00000 213 5.4688 0.00000 214 5.6231 0.00000 215 5.6276 0.00000 216 5.6702 0.00000 217 5.7207 0.00000 218 5.7222 0.00000 219 5.7853 0.00000 220 5.8768 0.00000 221 5.9004 0.00000 222 5.9366 0.00000 223 5.9841 0.00000 224 6.0516 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3093 2.00000 2 -28.3006 2.00000 3 -26.4043 2.00000 4 -26.4007 2.00000 5 -25.6325 2.00000 6 -25.6123 2.00000 7 -25.3694 2.00000 8 -25.3566 2.00000 9 -25.2087 2.00000 10 -25.1263 2.00000 11 -24.9445 2.00000 12 -24.9415 2.00000 13 -24.5338 2.00000 14 -24.5246 2.00000 15 -24.4005 2.00000 16 -24.3902 2.00000 17 -24.2099 2.00000 18 -24.2011 2.00000 19 -24.0334 2.00000 20 -24.0053 2.00000 21 -23.9193 2.00000 22 -23.8444 2.00000 23 -23.3271 2.00000 24 -23.3197 2.00000 25 -23.1057 2.00000 26 -23.0993 2.00000 27 -22.1734 2.00000 28 -22.1717 2.00000 29 -21.8405 2.00000 30 -21.8395 2.00000 31 -21.5258 2.00000 32 -21.4830 2.00000 33 -21.1635 2.00000 34 -21.1161 2.00000 35 -20.3087 2.00000 36 -20.2815 2.00000 37 -20.2657 2.00000 38 -20.2531 2.00000 39 -20.0501 2.00000 40 -20.0082 2.00000 41 -14.6359 2.00000 42 -14.4530 2.00000 43 -14.2930 2.00000 44 -14.2858 2.00000 45 -13.6651 2.00000 46 -13.5753 2.00000 47 -13.2854 2.00000 48 -13.2315 2.00000 49 -12.9955 2.00000 50 -12.9862 2.00000 51 -12.9080 2.00000 52 -12.7889 2.00000 53 -12.5170 2.00000 54 -12.3587 2.00000 55 -11.8398 2.00000 56 -11.7979 2.00000 57 -11.4804 2.00000 58 -11.4446 2.00000 59 -11.2541 2.00000 60 -11.2164 2.00000 61 -11.1603 2.00000 62 -11.0894 2.00000 63 -10.9941 2.00000 64 -10.9489 2.00000 65 -10.8029 2.00000 66 -10.7079 2.00000 67 -10.6746 2.00000 68 -10.6069 2.00000 69 -10.4856 2.00000 70 -10.4261 2.00000 71 -10.1596 2.00000 72 -10.0454 2.00000 73 -10.0095 2.00000 74 -9.9591 2.00000 75 -9.9340 2.00000 76 -9.9101 2.00000 77 -9.8138 2.00000 78 -9.7907 2.00000 79 -9.7168 2.00000 80 -9.6741 2.00000 81 -9.5477 2.00000 82 -9.4599 2.00000 83 -9.4577 2.00000 84 -9.3583 2.00000 85 -9.0982 2.00000 86 -8.8149 2.00000 87 -8.6654 2.00000 88 -8.5434 2.00000 89 -8.4868 2.00000 90 -8.4037 2.00000 91 -8.3410 2.00000 92 -8.3238 2.00000 93 -8.1957 2.00000 94 -8.1821 2.00000 95 -8.0896 2.00000 96 -8.0688 2.00000 97 -7.9702 2.00000 98 -7.9635 2.00000 99 -7.9565 2.00000 100 -7.9225 2.00000 101 -7.8585 2.00000 102 -7.8323 2.00000 103 -7.7671 2.00000 104 -7.7353 2.00000 105 -7.6950 2.00000 106 -7.6235 2.00000 107 -7.6164 2.00000 108 -7.5517 2.00000 109 -7.5425 2.00000 110 -7.5301 2.00000 111 -7.4715 2.00000 112 -7.4710 2.00000 113 -7.3848 2.00000 114 -7.3396 2.00000 115 -7.0050 2.00000 116 -6.9739 2.00000 117 -6.7611 2.00000 118 -6.7420 2.00000 119 -6.6803 2.00000 120 -6.6466 2.00000 121 -6.6403 2.00000 122 -6.6194 2.00000 123 -6.3646 2.00000 124 -6.3562 2.00000 125 -6.2252 2.00000 126 -6.1559 2.00000 127 -6.1275 2.00000 128 -6.0578 2.00000 129 -5.9283 2.00000 130 -5.9211 2.00000 131 -5.9061 2.00000 132 -5.8982 2.00000 133 -5.4244 2.00000 134 -5.3714 2.00000 135 -5.2268 2.00000 136 -5.1886 2.00000 137 -4.9917 2.00000 138 -4.9662 2.00000 139 -4.8454 2.00000 140 -4.7793 2.00000 141 -4.4984 2.00000 142 -4.4665 2.00000 143 -4.3289 2.00000 144 -4.2781 2.00000 145 -4.2217 2.00000 146 -4.2080 2.00000 147 -3.9052 2.00000 148 -3.9042 2.00000 149 -3.7435 2.00000 150 -3.7301 2.00000 151 -3.6625 2.00000 152 -3.6622 2.00000 153 -3.4098 2.00000 154 -3.3695 2.00000 155 -2.4212 2.00000 156 -2.3868 2.00000 157 -2.1678 2.00000 158 -2.1222 2.00000 159 -1.8924 1.98106 160 -1.8764 1.94192 161 -1.4466 0.00000 162 -0.7003 0.00000 163 -0.0022 0.00000 164 0.2346 0.00000 165 0.4431 0.00000 166 0.9253 0.00000 167 1.1483 0.00000 168 1.5221 0.00000 169 1.6057 0.00000 170 1.8332 0.00000 171 2.1487 0.00000 172 2.3300 0.00000 173 2.4113 0.00000 174 2.5190 0.00000 175 2.6475 0.00000 176 2.7251 0.00000 177 2.8103 0.00000 178 2.9053 0.00000 179 3.1041 0.00000 180 3.1489 0.00000 181 3.2431 0.00000 182 3.3123 0.00000 183 3.3155 0.00000 184 3.3415 0.00000 185 3.3686 0.00000 186 3.4056 0.00000 187 3.5226 0.00000 188 3.6607 0.00000 189 3.7856 0.00000 190 3.8469 0.00000 191 3.8473 0.00000 192 3.9375 0.00000 193 4.0477 0.00000 194 4.1217 0.00000 195 4.1359 0.00000 196 4.3663 0.00000 197 4.4669 0.00000 198 4.4990 0.00000 199 4.5526 0.00000 200 4.6162 0.00000 201 4.6758 0.00000 202 4.7540 0.00000 203 4.8209 0.00000 204 4.8365 0.00000 205 4.8783 0.00000 206 5.0321 0.00000 207 5.0530 0.00000 208 5.1681 0.00000 209 5.1822 0.00000 210 5.2997 0.00000 211 5.4089 0.00000 212 5.4207 0.00000 213 5.4739 0.00000 214 5.5011 0.00000 215 5.5833 0.00000 216 5.5981 0.00000 217 5.6837 0.00000 218 5.8144 0.00000 219 5.8199 0.00000 220 5.8555 0.00000 221 5.9244 0.00000 222 5.9352 0.00000 223 6.0105 0.00000 224 6.0968 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3072 2.00000 2 -28.3072 2.00000 3 -26.4026 2.00000 4 -26.4026 2.00000 5 -25.6189 2.00000 6 -25.6189 2.00000 7 -25.3917 2.00000 8 -25.3917 2.00000 9 -25.1170 2.00000 10 -25.1170 2.00000 11 -24.9538 2.00000 12 -24.9538 2.00000 13 -24.4795 2.00000 14 -24.4795 2.00000 15 -24.3963 2.00000 16 -24.3959 2.00000 17 -24.1563 2.00000 18 -24.1563 2.00000 19 -24.1277 2.00000 20 -24.1277 2.00000 21 -23.8958 2.00000 22 -23.8958 2.00000 23 -23.3202 2.00000 24 -23.3202 2.00000 25 -23.1048 2.00000 26 -23.1048 2.00000 27 -22.1754 2.00000 28 -22.1754 2.00000 29 -21.8150 2.00000 30 -21.8150 2.00000 31 -21.5245 2.00000 32 -21.5244 2.00000 33 -21.1472 2.00000 34 -21.1471 2.00000 35 -20.2990 2.00000 36 -20.2984 2.00000 37 -20.2426 2.00000 38 -20.2421 2.00000 39 -20.0368 2.00000 40 -20.0367 2.00000 41 -14.4974 2.00000 42 -14.4974 2.00000 43 -14.2898 2.00000 44 -14.2898 2.00000 45 -13.4094 2.00000 46 -13.4094 2.00000 47 -13.3361 2.00000 48 -13.3361 2.00000 49 -13.0429 2.00000 50 -13.0429 2.00000 51 -12.7424 2.00000 52 -12.7424 2.00000 53 -12.6068 2.00000 54 -12.6068 2.00000 55 -11.6991 2.00000 56 -11.6991 2.00000 57 -11.5245 2.00000 58 -11.5245 2.00000 59 -11.3411 2.00000 60 -11.3411 2.00000 61 -11.2245 2.00000 62 -11.2245 2.00000 63 -10.9987 2.00000 64 -10.9987 2.00000 65 -10.7572 2.00000 66 -10.7570 2.00000 67 -10.6303 2.00000 68 -10.6303 2.00000 69 -10.5532 2.00000 70 -10.5532 2.00000 71 -10.1103 2.00000 72 -10.1103 2.00000 73 -9.9856 2.00000 74 -9.9856 2.00000 75 -9.8957 2.00000 76 -9.8957 2.00000 77 -9.6898 2.00000 78 -9.6897 2.00000 79 -9.6444 2.00000 80 -9.6443 2.00000 81 -9.5887 2.00000 82 -9.5887 2.00000 83 -9.4698 2.00000 84 -9.4698 2.00000 85 -8.9522 2.00000 86 -8.9521 2.00000 87 -8.5475 2.00000 88 -8.5475 2.00000 89 -8.4234 2.00000 90 -8.4234 2.00000 91 -8.3058 2.00000 92 -8.3058 2.00000 93 -8.2618 2.00000 94 -8.2618 2.00000 95 -8.0883 2.00000 96 -8.0882 2.00000 97 -7.9742 2.00000 98 -7.9742 2.00000 99 -7.8627 2.00000 100 -7.8627 2.00000 101 -7.8156 2.00000 102 -7.8156 2.00000 103 -7.6681 2.00000 104 -7.6681 2.00000 105 -7.6351 2.00000 106 -7.6351 2.00000 107 -7.5557 2.00000 108 -7.5557 2.00000 109 -7.5425 2.00000 110 -7.5424 2.00000 111 -7.5269 2.00000 112 -7.5268 2.00000 113 -7.3471 2.00000 114 -7.3471 2.00000 115 -7.0671 2.00000 116 -7.0670 2.00000 117 -6.8198 2.00000 118 -6.8198 2.00000 119 -6.6520 2.00000 120 -6.6520 2.00000 121 -6.6031 2.00000 122 -6.6029 2.00000 123 -6.4094 2.00000 124 -6.4093 2.00000 125 -6.1094 2.00000 126 -6.1093 2.00000 127 -6.0558 2.00000 128 -6.0558 2.00000 129 -5.9366 2.00000 130 -5.9366 2.00000 131 -5.8408 2.00000 132 -5.8408 2.00000 133 -5.3371 2.00000 134 -5.3371 2.00000 135 -5.2280 2.00000 136 -5.2280 2.00000 137 -4.9817 2.00000 138 -4.9816 2.00000 139 -4.7748 2.00000 140 -4.7748 2.00000 141 -4.4753 2.00000 142 -4.4753 2.00000 143 -4.3245 2.00000 144 -4.3245 2.00000 145 -4.2171 2.00000 146 -4.2170 2.00000 147 -3.8991 2.00000 148 -3.8988 2.00000 149 -3.7267 2.00000 150 -3.7263 2.00000 151 -3.6800 2.00000 152 -3.6797 2.00000 153 -3.3943 2.00000 154 -3.3943 2.00000 155 -2.4069 2.00000 156 -2.4066 2.00000 157 -2.1485 2.00000 158 -2.1481 2.00000 159 -1.8817 1.95916 160 -1.8811 1.95755 161 -1.3881 0.00000 162 -1.3881 0.00000 163 0.3042 0.00000 164 0.3042 0.00000 165 1.0921 0.00000 166 1.0921 0.00000 167 1.1469 0.00000 168 1.1469 0.00000 169 1.6659 0.00000 170 1.6659 0.00000 171 1.9895 0.00000 172 1.9895 0.00000 173 2.4448 0.00000 174 2.4448 0.00000 175 2.7465 0.00000 176 2.7465 0.00000 177 2.9353 0.00000 178 2.9353 0.00000 179 3.1188 0.00000 180 3.1188 0.00000 181 3.1960 0.00000 182 3.1960 0.00000 183 3.2872 0.00000 184 3.2872 0.00000 185 3.3837 0.00000 186 3.3837 0.00000 187 3.6188 0.00000 188 3.6188 0.00000 189 3.7126 0.00000 190 3.7126 0.00000 191 3.9713 0.00000 192 3.9713 0.00000 193 4.2300 0.00000 194 4.2300 0.00000 195 4.2890 0.00000 196 4.2891 0.00000 197 4.4138 0.00000 198 4.4139 0.00000 199 4.4749 0.00000 200 4.4749 0.00000 201 4.7134 0.00000 202 4.7134 0.00000 203 4.8076 0.00000 204 4.8076 0.00000 205 4.9486 0.00000 206 4.9487 0.00000 207 5.0421 0.00000 208 5.0421 0.00000 209 5.0975 0.00000 210 5.0975 0.00000 211 5.3147 0.00000 212 5.3147 0.00000 213 5.4417 0.00000 214 5.4418 0.00000 215 5.6337 0.00000 216 5.6337 0.00000 217 5.6963 0.00000 218 5.6963 0.00000 219 5.7437 0.00000 220 5.7438 0.00000 221 5.8943 0.00000 222 5.8943 0.00000 223 5.9199 0.00000 224 5.9200 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3059 2.00000 2 -28.3039 2.00000 3 -26.4029 2.00000 4 -26.4020 2.00000 5 -25.6293 2.00000 6 -25.6047 2.00000 7 -25.3993 2.00000 8 -25.3921 2.00000 9 -25.1237 2.00000 10 -25.0998 2.00000 11 -25.0073 2.00000 12 -24.9278 2.00000 13 -24.5404 2.00000 14 -24.5328 2.00000 15 -24.3957 2.00000 16 -24.3949 2.00000 17 -24.2093 2.00000 18 -24.2012 2.00000 19 -24.0351 2.00000 20 -23.9983 2.00000 21 -23.9101 2.00000 22 -23.8522 2.00000 23 -23.3242 2.00000 24 -23.3223 2.00000 25 -23.1087 2.00000 26 -23.0969 2.00000 27 -22.1726 2.00000 28 -22.1725 2.00000 29 -21.8472 2.00000 30 -21.8366 2.00000 31 -21.5182 2.00000 32 -21.4803 2.00000 33 -21.1739 2.00000 34 -21.1120 2.00000 35 -20.3093 2.00000 36 -20.2863 2.00000 37 -20.2591 2.00000 38 -20.2549 2.00000 39 -20.0525 2.00000 40 -20.0052 2.00000 41 -14.5893 2.00000 42 -14.5360 2.00000 43 -14.2948 2.00000 44 -14.2847 2.00000 45 -13.5846 2.00000 46 -13.4333 2.00000 47 -13.3147 2.00000 48 -13.2889 2.00000 49 -13.0836 2.00000 50 -13.0519 2.00000 51 -12.8819 2.00000 52 -12.8101 2.00000 53 -12.5525 2.00000 54 -12.3750 2.00000 55 -11.7188 2.00000 56 -11.6289 2.00000 57 -11.5261 2.00000 58 -11.5221 2.00000 59 -11.3230 2.00000 60 -11.2192 2.00000 61 -11.1582 2.00000 62 -11.0751 2.00000 63 -10.9808 2.00000 64 -10.9421 2.00000 65 -10.7909 2.00000 66 -10.7338 2.00000 67 -10.7150 2.00000 68 -10.6203 2.00000 69 -10.4964 2.00000 70 -10.4578 2.00000 71 -10.0828 2.00000 72 -10.0408 2.00000 73 -9.9740 2.00000 74 -9.9502 2.00000 75 -9.9273 2.00000 76 -9.9272 2.00000 77 -9.8252 2.00000 78 -9.7438 2.00000 79 -9.7025 2.00000 80 -9.6073 2.00000 81 -9.5996 2.00000 82 -9.5137 2.00000 83 -9.4445 2.00000 84 -9.3871 2.00000 85 -9.0318 2.00000 86 -9.0065 2.00000 87 -8.6512 2.00000 88 -8.5268 2.00000 89 -8.4552 2.00000 90 -8.4425 2.00000 91 -8.4000 2.00000 92 -8.3003 2.00000 93 -8.1883 2.00000 94 -8.1414 2.00000 95 -8.1326 2.00000 96 -8.0337 2.00000 97 -7.9876 2.00000 98 -7.9629 2.00000 99 -7.9444 2.00000 100 -7.9353 2.00000 101 -7.8316 2.00000 102 -7.7937 2.00000 103 -7.7160 2.00000 104 -7.7027 2.00000 105 -7.6723 2.00000 106 -7.6345 2.00000 107 -7.5825 2.00000 108 -7.5406 2.00000 109 -7.5207 2.00000 110 -7.5099 2.00000 111 -7.4821 2.00000 112 -7.4576 2.00000 113 -7.4030 2.00000 114 -7.3287 2.00000 115 -7.1165 2.00000 116 -7.0404 2.00000 117 -6.8643 2.00000 118 -6.7557 2.00000 119 -6.6606 2.00000 120 -6.6431 2.00000 121 -6.6249 2.00000 122 -6.5329 2.00000 123 -6.4330 2.00000 124 -6.2537 2.00000 125 -6.2005 2.00000 126 -6.1718 2.00000 127 -6.1240 2.00000 128 -6.1191 2.00000 129 -5.9362 2.00000 130 -5.9318 2.00000 131 -5.9029 2.00000 132 -5.8831 2.00000 133 -5.4522 2.00000 134 -5.3329 2.00000 135 -5.2088 2.00000 136 -5.1753 2.00000 137 -4.9774 2.00000 138 -4.9621 2.00000 139 -4.8467 2.00000 140 -4.8109 2.00000 141 -4.5132 2.00000 142 -4.4379 2.00000 143 -4.3512 2.00000 144 -4.2864 2.00000 145 -4.2165 2.00000 146 -4.1940 2.00000 147 -3.9114 2.00000 148 -3.8932 2.00000 149 -3.7663 2.00000 150 -3.7124 2.00000 151 -3.6868 2.00000 152 -3.6593 2.00000 153 -3.3964 2.00000 154 -3.3699 2.00000 155 -2.4404 2.00000 156 -2.3782 2.00000 157 -2.1694 2.00000 158 -2.1132 2.00000 159 -1.8855 1.96857 160 -1.8797 1.95318 161 -1.1455 0.00000 162 -1.0783 0.00000 163 -0.1240 0.00000 164 0.0480 0.00000 165 0.7739 0.00000 166 0.9945 0.00000 167 1.3503 0.00000 168 1.5825 0.00000 169 1.7933 0.00000 170 1.8902 0.00000 171 2.0241 0.00000 172 2.0745 0.00000 173 2.5124 0.00000 174 2.5290 0.00000 175 2.5992 0.00000 176 2.7498 0.00000 177 2.8052 0.00000 178 2.8531 0.00000 179 3.0206 0.00000 180 3.0576 0.00000 181 3.2045 0.00000 182 3.2410 0.00000 183 3.2902 0.00000 184 3.3444 0.00000 185 3.3916 0.00000 186 3.3944 0.00000 187 3.5922 0.00000 188 3.6137 0.00000 189 3.6908 0.00000 190 3.7383 0.00000 191 3.8475 0.00000 192 3.8528 0.00000 193 4.0893 0.00000 194 4.1959 0.00000 195 4.2986 0.00000 196 4.3061 0.00000 197 4.4296 0.00000 198 4.4871 0.00000 199 4.5689 0.00000 200 4.5980 0.00000 201 4.7046 0.00000 202 4.8204 0.00000 203 4.8412 0.00000 204 4.9431 0.00000 205 4.9802 0.00000 206 4.9876 0.00000 207 5.0404 0.00000 208 5.1431 0.00000 209 5.2563 0.00000 210 5.2946 0.00000 211 5.3801 0.00000 212 5.3908 0.00000 213 5.5065 0.00000 214 5.5090 0.00000 215 5.5644 0.00000 216 5.6197 0.00000 217 5.6590 0.00000 218 5.6912 0.00000 219 5.7665 0.00000 220 5.8285 0.00000 221 5.8421 0.00000 222 5.9090 0.00000 223 5.9706 0.00000 224 5.9847 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.958 -0.002 0.011 -0.007 -0.004 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.000 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.040 0.022 -0.001 0.005 -0.004 0.009 0.013 -0.010 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.012 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.022 -0.002 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.010 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.010 0.000 0.000 0.002 0.010 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.020 -0.001 -0.012 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289294 Edisp (eV): -5.25446 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78938.47341 79148.75801-85680.62914 -312.40883 533.59846 124.99325 Hartree 83740.29159 84001.61418-78053.24514 -123.20810 250.13601 96.40975 E(xc) -1470.19752 -1470.35011 -1473.14375 -0.96578 1.53138 0.21963 Local ************************159386.06061 387.58070 -714.66853 -222.47429 n-local -843.89726 -837.24728 -853.52075 -2.33369 1.83127 0.74994 augment 206.61394 210.46026 218.93005 3.10151 -4.58199 0.18339 Kinetic 6061.23375 6102.53933 6246.14662 48.45421 -67.90823 -0.07566 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69730 -6.70016 -5.86277 0.03501 0.13271 -0.07368 ------------------------------------------------------------------------------------- Total 3.17409 -2.30012 -2.52562 0.25503 0.07110 -0.06768 in kB 2.73988 -1.98547 -2.18012 0.22014 0.06138 -0.05843 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.345E+01 -.533E+00 0.148E+03 -.264E+01 0.763E+00 -.149E+03 -.799E+00 -.233E+00 0.134E+01 -.211E-03 0.890E-03 0.400E-02 0.345E+01 -.531E+00 0.148E+03 -.264E+01 0.763E+00 -.149E+03 -.799E+00 -.233E+00 0.134E+01 0.856E-04 -.661E-03 0.391E-02 0.301E+01 -.242E+01 -.279E+03 -.323E+01 0.185E+01 0.278E+03 0.211E+00 0.566E+00 0.123E+01 -.549E-04 0.155E-03 0.310E-02 0.301E+01 -.242E+01 -.279E+03 -.323E+01 0.185E+01 0.278E+03 0.211E+00 0.566E+00 0.123E+01 -.523E-04 0.123E-03 0.309E-02 -.684E+01 -.110E+02 -.290E+03 0.548E+01 0.125E+02 0.285E+03 0.135E+01 -.158E+01 0.555E+01 -.117E-02 0.551E-03 0.178E-01 0.414E+01 0.502E+01 0.994E+03 -.560E+01 -.759E+01 -.100E+04 0.146E+01 0.255E+01 0.625E+01 0.424E-03 0.138E-02 0.152E-02 -.684E+01 -.110E+02 -.290E+03 0.548E+01 0.125E+02 0.285E+03 0.135E+01 -.158E+01 0.555E+01 -.122E-02 0.285E-03 0.175E-01 0.414E+01 0.502E+01 0.994E+03 -.560E+01 -.759E+01 -.100E+04 0.146E+01 0.255E+01 0.625E+01 -.246E-03 0.172E-02 0.117E-01 -.187E+03 0.105E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.354E+02 0.207E+02 0.877E+01 0.140E-02 0.336E-02 0.202E-01 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.323E+02 -.282E+02 0.158E+02 -.694E-02 0.970E-04 -.380E-02 -.187E+03 0.105E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.354E+02 0.207E+02 0.877E+01 0.137E-02 0.343E-02 0.206E-01 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.323E+02 -.282E+02 0.158E+02 -.677E-03 -.975E-02 -.430E-02 -.332E+02 -.997E+02 -.833E+03 0.367E+02 0.112E+03 0.864E+03 -.359E+01 -.128E+02 -.315E+02 0.198E-02 0.153E-02 0.189E-01 -.587E+01 0.225E+03 0.127E+04 0.680E+01 -.265E+03 -.130E+04 -.929E+00 0.402E+02 0.358E+02 0.138E-02 -.500E-02 -.546E-03 -.332E+02 -.997E+02 -.833E+03 0.367E+02 0.112E+03 0.864E+03 -.359E+01 -.128E+02 -.315E+02 0.197E-02 0.138E-02 0.189E-01 -.587E+01 0.225E+03 0.127E+04 0.680E+01 -.265E+03 -.130E+04 -.929E+00 0.402E+02 0.358E+02 0.143E-02 -.155E-01 -.475E-02 0.764E+01 -.187E+03 0.749E+02 -.962E+01 0.225E+03 -.109E+03 0.199E+01 -.371E+02 0.343E+02 -.417E-03 0.354E-02 0.279E-01 0.555E+02 0.107E+03 0.494E+03 -.606E+02 -.121E+03 -.464E+03 0.517E+01 0.136E+02 -.297E+02 -.131E-02 0.142E-02 0.121E-01 0.764E+01 -.187E+03 0.749E+02 -.962E+01 0.225E+03 -.109E+03 0.199E+01 -.371E+02 0.343E+02 -.542E-03 0.277E-02 0.278E-01 0.555E+02 0.107E+03 0.494E+03 -.606E+02 -.121E+03 -.464E+03 0.517E+01 0.136E+02 -.297E+02 -.312E-02 -.434E-02 0.233E-01 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.534E+01 0.235E-02 0.265E-02 0.215E-01 -.242E+03 -.967E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.694E+01 -.564E-02 -.447E-02 0.864E-03 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.534E+01 0.228E-02 0.261E-02 0.211E-01 -.242E+03 -.967E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.694E+01 0.136E-02 0.180E-02 0.312E-02 -.177E+02 -.229E+02 0.223E+03 0.871E+01 0.243E+02 -.261E+03 0.902E+01 -.150E+01 0.385E+02 -.763E-03 -.179E-02 0.216E-01 0.226E+02 0.357E+02 0.586E+03 -.152E+02 -.467E+02 -.559E+03 -.741E+01 0.110E+02 -.264E+02 -.445E-02 -.232E-03 0.823E-02 -.177E+02 -.229E+02 0.223E+03 0.871E+01 0.243E+02 -.261E+03 0.902E+01 -.150E+01 0.385E+02 -.112E-02 -.335E-02 0.224E-01 0.226E+02 0.358E+02 0.586E+03 -.152E+02 -.467E+02 -.559E+03 -.741E+01 0.110E+02 -.264E+02 -.600E-03 -.791E-02 0.697E-02 -.337E+02 0.291E+02 0.668E+02 0.710E+02 -.387E+02 -.473E+02 -.373E+02 0.960E+01 -.196E+02 -.677E-02 0.107E-01 0.136E-01 0.524E+02 -.559E+02 0.773E+03 -.775E+02 0.663E+02 -.765E+03 0.251E+02 -.104E+02 -.806E+01 0.136E-03 -.869E-02 0.994E-02 -.337E+02 0.291E+02 0.668E+02 0.710E+02 -.387E+02 -.473E+02 -.373E+02 0.960E+01 -.196E+02 -.718E-02 0.123E-01 0.131E-01 0.524E+02 -.559E+02 0.773E+03 -.775E+02 0.663E+02 -.765E+03 0.251E+02 -.104E+02 -.806E+01 0.338E-02 0.185E-02 0.924E-02 0.490E+02 -.257E+02 0.185E+03 -.698E+02 0.403E+02 -.157E+03 0.208E+02 -.146E+02 -.284E+02 -.289E-02 -.295E-02 0.157E-01 -.537E+02 -.791E+01 0.507E+03 0.389E+02 -.702E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.258E-02 -.897E-03 0.853E-02 0.490E+02 -.257E+02 0.185E+03 -.698E+02 0.403E+02 -.157E+03 0.208E+02 -.146E+02 -.284E+02 -.285E-02 -.427E-02 0.118E-01 -.537E+02 -.791E+01 0.507E+03 0.389E+02 -.702E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.532E-02 -.143E-02 0.130E-01 0.674E+01 -.284E+01 -.750E+03 -.234E+02 0.467E+01 0.777E+03 0.167E+02 -.183E+01 -.274E+02 0.442E-02 0.331E-02 0.139E-01 0.115E+02 0.611E+01 -.108E+04 -.282E+02 0.133E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 0.367E-03 -.413E-02 0.512E-02 0.674E+01 -.284E+01 -.750E+03 -.234E+02 0.467E+01 0.777E+03 0.167E+02 -.183E+01 -.274E+02 0.439E-02 0.320E-02 0.140E-01 0.115E+02 0.611E+01 -.108E+04 -.282E+02 0.133E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 0.363E-03 -.416E-02 0.506E-02 0.620E+01 0.120E+01 -.809E+03 0.785E+01 0.118E+01 0.837E+03 -.141E+02 -.237E+01 -.279E+02 0.533E-02 0.638E-03 0.113E-01 -.297E+02 0.191E+02 -.106E+04 0.663E+02 -.120E+02 0.107E+04 -.367E+02 -.714E+01 -.100E+02 -.605E-02 0.741E-02 0.610E-02 0.620E+01 0.120E+01 -.809E+03 0.785E+01 0.118E+01 0.837E+03 -.141E+02 -.237E+01 -.279E+02 0.532E-02 0.747E-03 0.113E-01 -.297E+02 0.191E+02 -.106E+04 0.663E+02 -.120E+02 0.107E+04 -.367E+02 -.714E+01 -.100E+02 -.607E-02 0.742E-02 0.615E-02 -.166E+02 -.439E+02 -.109E+04 0.332E+02 0.537E+02 0.105E+04 -.166E+02 -.979E+01 0.370E+02 0.215E-02 0.240E-02 0.497E-03 0.724E+01 -.657E+01 -.422E+03 -.619E+01 0.185E+02 0.448E+03 -.105E+01 -.119E+02 -.258E+02 0.608E-02 -.626E-04 0.129E-01 -.166E+02 -.439E+02 -.109E+04 0.332E+02 0.537E+02 0.105E+04 -.166E+02 -.979E+01 0.370E+02 0.215E-02 0.242E-02 0.494E-03 0.724E+01 -.657E+01 -.422E+03 -.619E+01 0.185E+02 0.448E+03 -.105E+01 -.119E+02 -.258E+02 0.605E-02 0.132E-03 0.132E-01 0.142E+02 -.430E+02 -.308E+02 -.166E+02 0.484E+02 0.366E+02 0.241E+01 -.539E+01 -.579E+01 0.330E-04 -.197E-04 0.312E-02 0.262E+01 0.154E+02 0.173E+03 -.814E+00 -.184E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 -.141E-02 0.137E-02 0.208E-02 0.142E+02 -.430E+02 -.308E+02 -.166E+02 0.484E+02 0.366E+02 0.241E+01 -.539E+01 -.579E+01 0.113E-04 -.123E-03 0.327E-02 0.261E+01 0.154E+02 0.173E+03 -.814E+00 -.184E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 0.713E-04 -.608E-03 0.104E-02 -.463E+02 0.336E+02 -.147E+01 0.520E+02 -.386E+02 0.474E+01 -.569E+01 0.495E+01 -.324E+01 0.103E-03 0.841E-04 0.311E-02 0.381E+02 -.223E+02 0.129E+03 -.431E+02 0.273E+02 -.131E+03 0.498E+01 -.498E+01 0.189E+01 -.453E-03 0.684E-03 0.109E-02 -.463E+02 0.336E+02 -.147E+01 0.520E+02 -.386E+02 0.474E+01 -.569E+01 0.495E+01 -.324E+01 0.396E-04 -.164E-03 0.317E-02 0.381E+02 -.223E+02 0.129E+03 -.431E+02 0.273E+02 -.131E+03 0.498E+01 -.498E+01 0.189E+01 0.228E-04 -.881E-03 0.194E-02 0.514E+02 0.504E+02 0.555E+02 -.570E+02 -.556E+02 -.586E+02 0.557E+01 0.530E+01 0.313E+01 -.365E-03 0.325E-03 0.255E-02 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.661E+00 -.393E-03 -.848E-03 0.187E-02 0.514E+02 0.504E+02 0.555E+02 -.570E+02 -.556E+02 -.586E+02 0.557E+01 0.530E+01 0.313E+01 -.435E-03 0.673E-03 0.252E-02 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.661E+00 0.529E-03 0.634E-03 0.100E-02 0.343E+02 -.615E+02 0.190E+02 -.378E+02 0.689E+02 -.194E+02 0.342E+01 -.742E+01 0.384E+00 0.354E-04 -.360E-03 0.291E-02 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.321E+02 -.197E+03 -.824E+00 0.583E+01 0.455E+01 -.402E-03 -.721E-03 0.734E-03 0.343E+02 -.615E+02 0.190E+02 -.378E+02 0.689E+02 -.194E+02 0.342E+01 -.742E+01 0.384E+00 -.225E-04 -.166E-03 0.265E-02 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.321E+02 -.197E+03 -.824E+00 0.583E+01 0.455E+01 0.456E-03 0.206E-02 0.861E-03 -.679E+02 -.877E+01 0.651E+02 0.755E+02 0.882E+01 -.673E+02 -.760E+01 -.534E-01 0.222E+01 0.224E-04 -.140E-03 0.283E-02 -.202E+01 -.279E+01 0.159E+03 -.934E+00 0.331E+01 -.163E+03 0.296E+01 -.514E+00 0.458E+01 -.647E-04 -.166E-03 0.786E-03 -.679E+02 -.877E+01 0.651E+02 0.755E+02 0.882E+01 -.673E+02 -.760E+01 -.534E-01 0.222E+01 -.131E-03 -.427E-03 0.208E-02 -.202E+01 -.279E+01 0.159E+03 -.934E+00 0.331E+01 -.163E+03 0.296E+01 -.514E+00 0.458E+01 0.132E-02 -.240E-03 0.241E-02 0.306E+02 0.324E+02 0.827E+02 -.330E+02 -.368E+02 -.867E+02 0.241E+01 0.434E+01 0.398E+01 -.307E-05 -.218E-03 0.292E-02 -.607E+02 -.379E+02 0.109E+03 0.675E+02 0.421E+02 -.110E+03 -.679E+01 -.418E+01 0.130E+01 0.142E-04 -.134E-03 0.135E-02 0.306E+02 0.324E+02 0.827E+02 -.330E+02 -.368E+02 -.867E+02 0.241E+01 0.434E+01 0.398E+01 0.106E-03 -.193E-03 0.182E-02 -.607E+02 -.379E+02 0.109E+03 0.675E+02 0.421E+02 -.110E+03 -.679E+01 -.418E+01 0.130E+01 0.117E-03 0.131E-03 0.186E-02 0.547E+01 -.161E+02 -.444E+02 -.677E+01 0.200E+02 0.391E+02 0.135E+01 -.390E+01 0.533E+01 0.914E-04 0.780E-04 0.274E-02 0.153E+02 0.673E+02 -.154E+03 -.161E+02 -.748E+02 0.152E+03 0.732E+00 0.753E+01 0.190E+01 0.229E-03 0.143E-03 0.122E-02 0.547E+01 -.161E+02 -.444E+02 -.677E+01 0.200E+02 0.391E+02 0.135E+01 -.390E+01 0.533E+01 0.887E-04 0.564E-04 0.277E-02 0.153E+02 0.673E+02 -.154E+03 -.161E+02 -.748E+02 0.152E+03 0.732E+00 0.753E+01 0.190E+01 0.228E-03 0.145E-03 0.120E-02 -.491E+02 0.146E+02 -.978E+02 0.552E+02 -.184E+02 0.961E+02 -.606E+01 0.388E+01 0.164E+01 0.693E-04 0.150E-03 0.226E-02 -.483E+02 -.151E+02 -.141E+03 0.541E+02 0.171E+02 0.137E+03 -.578E+01 -.209E+01 0.367E+01 -.511E-04 -.277E-03 0.143E-02 -.491E+02 0.146E+02 -.978E+02 0.552E+02 -.184E+02 0.961E+02 -.606E+01 0.388E+01 0.164E+01 0.665E-04 0.123E-03 0.226E-02 -.483E+02 -.151E+02 -.141E+03 0.541E+02 0.171E+02 0.137E+03 -.578E+01 -.209E+01 0.367E+01 -.540E-04 -.286E-03 0.142E-02 0.416E+02 0.186E+02 -.111E+03 -.471E+02 -.225E+02 0.109E+03 0.550E+01 0.394E+01 0.152E+01 -.596E-04 -.985E-04 0.211E-02 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.210E+03 0.736E+01 -.311E+01 -.250E+01 0.419E-03 0.914E-04 0.280E-03 0.416E+02 0.186E+02 -.111E+03 -.471E+02 -.225E+02 0.109E+03 0.550E+01 0.394E+01 0.152E+01 -.615E-04 -.753E-04 0.210E-02 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.210E+03 0.736E+01 -.311E+01 -.250E+01 0.419E-03 0.944E-04 0.285E-03 -.361E+01 -.174E+02 -.510E+02 0.472E+01 0.214E+02 0.455E+02 -.113E+01 -.403E+01 0.545E+01 0.147E-03 0.663E-04 0.268E-02 0.528E+01 0.491E+02 -.130E+03 -.693E+01 -.551E+02 0.126E+03 0.163E+01 0.593E+01 0.390E+01 -.364E-03 0.330E-04 0.100E-02 -.361E+01 -.174E+02 -.510E+02 0.472E+01 0.214E+02 0.455E+02 -.113E+01 -.403E+01 0.545E+01 0.143E-03 0.888E-04 0.265E-02 0.528E+01 0.491E+02 -.130E+03 -.693E+01 -.551E+02 0.126E+03 0.163E+01 0.593E+01 0.390E+01 -.366E-03 0.322E-04 0.102E-02 0.638E+02 -.437E+02 -.221E+03 -.702E+02 0.479E+02 0.225E+03 0.632E+01 -.420E+01 -.363E+01 0.261E-03 -.140E-03 -.635E-03 0.385E+02 0.669E+01 -.638E+01 -.451E+02 -.781E+01 0.205E+01 0.662E+01 0.112E+01 0.428E+01 0.870E-04 -.109E-03 0.285E-02 0.638E+02 -.437E+02 -.221E+03 -.702E+02 0.479E+02 0.225E+03 0.632E+01 -.420E+01 -.363E+01 0.260E-03 -.138E-03 -.636E-03 0.385E+02 0.669E+01 -.638E+01 -.451E+02 -.781E+01 0.205E+01 0.662E+01 0.112E+01 0.428E+01 0.767E-04 -.688E-04 0.291E-02 -.331E+02 0.510E+02 -.239E+03 0.364E+02 -.566E+02 0.245E+03 -.330E+01 0.562E+01 -.530E+01 -.866E-04 0.360E-03 -.928E-03 -.320E+02 0.213E+02 -.108E+02 0.383E+02 -.239E+02 0.692E+01 -.627E+01 0.259E+01 0.379E+01 -.875E-05 0.781E-04 0.316E-02 -.331E+02 0.510E+02 -.239E+03 0.364E+02 -.566E+02 0.245E+03 -.330E+01 0.562E+01 -.530E+01 -.867E-04 0.357E-03 -.928E-03 -.320E+02 0.213E+02 -.108E+02 0.383E+02 -.239E+02 0.692E+01 -.627E+01 0.259E+01 0.379E+01 -.829E-05 0.454E-04 0.308E-02 ----------------------------------------------------------------------------------------------- 0.209E+02 0.524E+02 0.105E+03 0.853E-13 0.401E-12 -.116E-11 -.209E+02 -.524E+02 -.106E+03 0.438E-02 0.393E-02 0.606E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15253 -0.10519 15.12601 0.035292 0.001601 -0.022408 3.45271 4.84511 15.12601 0.035292 0.001601 -0.022408 6.92273 9.12087 21.19233 -0.008980 -0.018514 -0.010455 3.31749 4.17057 21.19233 -0.008980 -0.018514 -0.010455 3.16959 8.15245 18.89774 -0.000862 0.001980 0.004502 3.83447 1.61371 12.60792 -0.002946 -0.019657 0.012911 6.77483 3.20216 18.89774 -0.000862 0.001980 0.004502 0.22924 6.56401 12.60792 -0.002946 -0.019657 0.012911 0.81867 2.40543 18.72505 -0.016493 0.006058 -0.003773 6.37074 7.55695 12.37270 -0.013081 0.014607 -0.009052 4.42391 7.35573 18.72505 -0.016493 0.006058 -0.003773 2.76551 2.60666 12.37270 -0.013081 0.014607 -0.009052 3.23972 8.79865 20.31218 0.020288 -0.016013 -0.008810 3.85921 0.51789 11.67210 0.008652 -0.002024 0.001168 6.84495 3.84835 20.31218 0.020288 -0.016013 -0.008810 0.25398 5.46818 11.67210 0.008652 -0.002024 0.001168 3.04912 9.20810 17.92048 0.005907 0.014756 -0.017520 3.60517 1.02182 14.05025 0.014207 -0.008333 0.013156 6.65435 4.25780 17.92048 0.005907 0.014756 -0.017520 -0.00007 5.97212 14.05025 0.014207 -0.008333 0.013156 2.01857 7.21276 18.91094 0.001336 0.006556 0.016448 5.16397 2.33180 12.69971 0.022722 0.002161 -0.012236 5.62380 2.26247 18.91094 0.001336 0.006556 0.016448 1.55873 7.28209 12.69971 0.022722 0.002161 -0.012236 1.25183 0.74692 16.43279 -0.002733 -0.005106 -0.012323 5.38698 8.88063 14.30224 -0.013847 0.025668 -0.017901 4.85707 5.69721 16.43279 -0.002733 -0.005106 -0.012323 1.78174 3.93033 14.30224 -0.013847 0.025668 -0.017901 2.02067 5.04189 16.79481 -0.011242 0.017815 -0.027046 4.86536 4.73646 13.74959 -0.030487 0.001921 0.032130 5.62591 0.09159 16.79481 -0.011242 0.017815 -0.027046 1.26013 9.68676 13.74959 -0.030487 0.001921 0.032130 0.52570 7.80505 15.84311 -0.027559 -0.013984 0.024821 6.62527 1.92703 14.71836 -0.012331 0.009607 -0.019394 4.13093 2.85476 15.84311 -0.027559 -0.013984 0.024821 3.02003 6.87732 14.71836 -0.012331 0.009607 -0.019394 1.18138 0.62631 20.58285 0.005668 -0.006993 -0.013544 1.31020 7.94248 21.91419 -0.008828 -0.018800 0.035265 4.78661 5.57660 20.58285 0.005668 -0.006993 -0.013544 4.91543 2.99218 21.91419 -0.008828 -0.018800 0.035265 1.70496 5.41366 20.77884 -0.006814 -0.002587 -0.010062 2.00981 2.74947 22.07213 -0.002706 -0.001585 -0.009315 5.31020 0.46336 20.77884 -0.006814 -0.002587 -0.010062 5.61505 7.69977 22.07213 -0.002706 -0.001585 -0.009315 3.43412 5.06796 23.14514 0.003723 -0.008155 0.010253 3.24896 3.25125 19.42592 -0.001452 0.006587 0.041101 7.03936 0.11766 23.14514 0.003723 -0.008155 0.010253 6.85420 8.20154 19.42592 -0.001452 0.006587 0.041101 0.97717 1.36880 17.13213 0.003993 -0.001237 -0.004453 5.71117 8.36260 13.46359 -0.009794 -0.003350 -0.000714 4.58240 6.31910 17.13213 0.003993 -0.001237 -0.004453 2.10594 3.41231 13.46359 -0.009794 -0.003350 -0.000714 1.92379 0.16543 16.84179 -0.000308 0.004364 0.010258 4.70908 9.56899 14.03103 0.011156 -0.021912 0.004822 5.52902 5.11572 16.84179 -0.000308 0.004364 0.010258 1.10385 4.61870 14.03103 0.011156 -0.021912 0.004822 1.35014 4.43426 16.42376 -0.022438 0.016547 0.011723 5.73885 5.21813 13.83597 -0.020656 -0.023028 -0.011943 4.95538 9.38455 16.42376 -0.022438 0.016547 0.011723 2.13362 0.26783 13.83597 -0.020656 -0.023028 -0.011943 1.59289 5.92320 16.73754 0.006299 -0.019955 0.005765 4.99123 3.94788 13.15027 0.000872 0.006375 0.011013 5.19813 0.97290 16.73754 0.006299 -0.019955 0.005765 1.38600 8.89818 13.15027 0.000872 0.006375 0.011013 1.47276 7.80752 15.56193 0.015177 0.010601 -0.026248 6.05790 2.04010 13.84270 -0.002782 -0.009356 0.003516 5.07800 2.85723 15.56193 0.015177 0.010601 -0.026248 2.45266 6.99040 13.84270 -0.002782 -0.009356 0.003516 0.16061 7.10331 15.18331 0.026984 -0.001305 -0.004997 0.23822 2.43723 14.55031 0.008880 -0.002803 0.006003 3.76585 2.15301 15.18331 0.026984 -0.001305 -0.004997 3.84345 7.38753 14.55031 0.008880 -0.002803 0.006003 0.98653 1.21323 19.77540 0.032121 0.021739 0.014308 1.22477 6.98894 21.66113 -0.006355 -0.015494 0.017093 4.59176 6.16353 19.77540 0.032121 0.021739 0.014308 4.83000 2.03865 21.66113 -0.006355 -0.015494 0.017093 1.99989 0.10047 20.35024 0.023658 -0.002132 -0.006410 2.11833 8.22395 21.38578 0.005835 -0.012660 0.004026 5.60512 5.05076 20.35024 0.023658 -0.002132 -0.006410 5.72357 3.27365 21.38578 0.005835 -0.012660 0.004026 0.90447 4.84194 20.54407 0.019289 0.018530 0.012468 1.14923 3.10348 22.35334 -0.026179 0.008228 -0.020428 4.50970 -0.10836 20.54407 0.019289 0.018530 0.012468 4.75446 8.05378 22.35334 -0.026179 0.008228 -0.020428 1.86433 6.00844 19.97249 -0.001173 0.010935 -0.001055 1.76551 1.93979 21.53079 -0.012373 0.002154 0.027573 5.46956 1.05814 19.97249 -0.001173 0.010935 -0.001055 5.37075 6.89009 21.53079 -0.012373 0.002154 0.027573 2.70270 5.53408 23.58527 -0.003815 -0.004581 -0.013233 2.43445 3.10528 18.89045 -0.017552 0.007791 -0.021030 6.30793 0.58379 23.58527 -0.003815 -0.004581 -0.013233 6.03968 8.05558 18.89045 -0.017552 0.007791 -0.021030 0.18822 -0.52715 23.78113 -0.001070 0.018139 0.000747 0.43865 7.86879 18.93872 0.012796 0.004844 -0.016719 3.79345 4.42314 23.78113 -0.001070 0.018139 0.000747 4.04388 2.91850 18.93872 0.012796 0.004844 -0.016719 ----------------------------------------------------------------------------------- total drift: -0.000284 -0.004022 0.003480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6070745281 eV energy without entropy= -504.5957229435 energy(sigma->0) = -504.60139874 d Force = 0.1425198E-02[ 0.513E-03, 0.234E-02] d Energy = 0.1437146E-02-0.119E-04 d Force =-0.9382481E+00[-0.889E+00,-0.987E+00] d Ewald =-0.9382373E+00-0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9285500E-03 (-0.2960843E-01) number of electron 319.9999988 magnetization augmentation part 24.2884663 magnetization free energy = -0.499351687777E+03 energy without entropy= -0.499340448260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6055680E-03 (-0.6681256E-03) number of electron 319.9999988 magnetization augmentation part 24.2867153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 0.8448 free energy = -0.499352293345E+03 energy without entropy= -0.499340431721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3131992E-04 (-0.9560517E-04) number of electron 319.9999988 magnetization augmentation part 24.2914025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 0.9508 0.3944 free energy = -0.499352324665E+03 energy without entropy= -0.499342088861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7361671E-04 (-0.3332908E-04) number of electron 319.9999988 magnetization augmentation part 24.2867860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 1.5905 0.9150 0.2814 free energy = -0.499352251048E+03 energy without entropy= -0.499340289733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2006300E-04 (-0.1785368E-04) number of electron 319.9999988 magnetization augmentation part 24.2903296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 2.0043 0.9335 0.3569 0.2532 free energy = -0.499352271111E+03 energy without entropy= -0.499341542886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3215842E-04 (-0.2099446E-04) number of electron 319.9999988 magnetization augmentation part 24.2884414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 2.3046 1.0262 1.0262 0.2508 0.3253 free energy = -0.499352238952E+03 energy without entropy= -0.499340830958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3363675E-07 (-0.1050474E-05) number of electron 319.9999988 magnetization augmentation part 24.2884414 magnetization free energy = -0.499352238986E+03 energy without entropy= -0.499340836540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5411 2 -41.5411 3 -44.5281 4 -44.5281 5 -99.8717 6 -95.9874 7 -99.8717 8 -95.9878 9 -79.6644 10 -75.6775 11 -79.6644 12 -75.6776 13 -79.8876 14 -75.2760 15 -79.8876 16 -75.2757 17 -79.1994 18 -76.1280 19 -79.1994 20 -76.1282 21 -79.5501 22 -75.9220 23 -79.5501 24 -75.9219 25 -78.3592 26 -77.0426 27 -78.3592 28 -77.0425 29 -78.5711 30 -76.5071 31 -78.5711 32 -76.5071 33 -77.5108 34 -77.3341 35 -77.5108 36 -77.3342 37 -80.6124 38 -80.5742 39 -80.6124 40 -80.5742 41 -80.4784 42 -80.8321 43 -80.4784 44 -80.8321 45 -81.7256 46 -79.8062 47 -81.7256 48 -79.8062 49 -42.2909 50 -39.4750 51 -42.2909 52 -39.4749 53 -42.1043 54 -40.2412 55 -42.1043 56 -40.2412 57 -42.3380 58 -39.7341 59 -42.3380 60 -39.7341 61 -42.2493 62 -39.6930 63 -42.2493 64 -39.6930 65 -41.2451 66 -39.6096 67 -41.2451 68 -39.6096 69 -40.1493 70 -41.0772 71 -40.1493 72 -41.0772 73 -43.4185 74 -44.1152 75 -43.4185 76 -44.1152 77 -43.8915 78 -43.7708 79 -43.8915 80 -43.7708 81 -43.5204 82 -44.9376 83 -43.5204 84 -44.9376 85 -43.4059 86 -43.8468 87 -43.4059 88 -43.8468 89 -45.6033 90 -43.1961 91 -45.6033 92 -43.1961 93 -45.4764 94 -43.0937 95 -45.4764 96 -43.0937 E-fermi : -1.8089 XC(G=0): -4.3109 alpha+bet : -3.1374 Fermi energy: -1.8088951797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3182 2.00000 2 -28.3008 2.00000 3 -26.4074 2.00000 4 -26.4003 2.00000 5 -25.6452 2.00000 6 -25.6048 2.00000 7 -25.3766 2.00000 8 -25.3500 2.00000 9 -25.2496 2.00000 10 -25.0929 2.00000 11 -24.9350 2.00000 12 -24.9261 2.00000 13 -24.4820 2.00000 14 -24.4796 2.00000 15 -24.4045 2.00000 16 -24.3840 2.00000 17 -24.1565 2.00000 18 -24.1555 2.00000 19 -24.1334 2.00000 20 -24.1209 2.00000 21 -23.9649 2.00000 22 -23.8482 2.00000 23 -23.3258 2.00000 24 -23.3113 2.00000 25 -23.1065 2.00000 26 -23.0942 2.00000 27 -22.1739 2.00000 28 -22.1711 2.00000 29 -21.8111 2.00000 30 -21.8090 2.00000 31 -21.5649 2.00000 32 -21.4809 2.00000 33 -21.1884 2.00000 34 -21.0880 2.00000 35 -20.3256 2.00000 36 -20.2797 2.00000 37 -20.2597 2.00000 38 -20.2258 2.00000 39 -20.0725 2.00000 40 -19.9882 2.00000 41 -14.6573 2.00000 42 -14.2993 2.00000 43 -14.2810 2.00000 44 -14.2250 2.00000 45 -13.6739 2.00000 46 -13.5213 2.00000 47 -13.2807 2.00000 48 -13.2153 2.00000 49 -13.1722 2.00000 50 -12.8338 2.00000 51 -12.8047 2.00000 52 -12.6826 2.00000 53 -12.5880 2.00000 54 -12.5149 2.00000 55 -11.8897 2.00000 56 -11.7240 2.00000 57 -11.5525 2.00000 58 -11.4550 2.00000 59 -11.4113 2.00000 60 -11.3278 2.00000 61 -11.2725 2.00000 62 -11.1086 2.00000 63 -11.0293 2.00000 64 -10.9910 2.00000 65 -10.8091 2.00000 66 -10.7820 2.00000 67 -10.6056 2.00000 68 -10.5959 2.00000 69 -10.4487 2.00000 70 -10.3552 2.00000 71 -10.2331 2.00000 72 -10.0813 2.00000 73 -10.0073 2.00000 74 -9.9827 2.00000 75 -9.9350 2.00000 76 -9.9204 2.00000 77 -9.8805 2.00000 78 -9.7433 2.00000 79 -9.6499 2.00000 80 -9.5920 2.00000 81 -9.5853 2.00000 82 -9.5019 2.00000 83 -9.4562 2.00000 84 -9.3912 2.00000 85 -9.1338 2.00000 86 -8.7020 2.00000 87 -8.6538 2.00000 88 -8.5186 2.00000 89 -8.4902 2.00000 90 -8.3799 2.00000 91 -8.3228 2.00000 92 -8.2886 2.00000 93 -8.2456 2.00000 94 -8.2002 2.00000 95 -8.1314 2.00000 96 -8.1173 2.00000 97 -8.0003 2.00000 98 -7.9749 2.00000 99 -7.8961 2.00000 100 -7.8226 2.00000 101 -7.7802 2.00000 102 -7.7632 2.00000 103 -7.7383 2.00000 104 -7.7200 2.00000 105 -7.6696 2.00000 106 -7.6560 2.00000 107 -7.6437 2.00000 108 -7.5718 2.00000 109 -7.5561 2.00000 110 -7.5202 2.00000 111 -7.5083 2.00000 112 -7.4437 2.00000 113 -7.4254 2.00000 114 -7.2221 2.00000 115 -7.0907 2.00000 116 -6.9355 2.00000 117 -6.7598 2.00000 118 -6.7333 2.00000 119 -6.7029 2.00000 120 -6.6564 2.00000 121 -6.6243 2.00000 122 -6.6028 2.00000 123 -6.4736 2.00000 124 -6.4140 2.00000 125 -6.2527 2.00000 126 -6.1140 2.00000 127 -6.0042 2.00000 128 -6.0041 2.00000 129 -5.9288 2.00000 130 -5.9243 2.00000 131 -5.8755 2.00000 132 -5.8044 2.00000 133 -5.3905 2.00000 134 -5.3164 2.00000 135 -5.2415 2.00000 136 -5.1937 2.00000 137 -5.0098 2.00000 138 -4.9505 2.00000 139 -4.8542 2.00000 140 -4.7156 2.00000 141 -4.5236 2.00000 142 -4.4376 2.00000 143 -4.3863 2.00000 144 -4.2745 2.00000 145 -4.2102 2.00000 146 -4.1422 2.00000 147 -3.9084 2.00000 148 -3.8816 2.00000 149 -3.7539 2.00000 150 -3.7494 2.00000 151 -3.6536 2.00000 152 -3.6420 2.00000 153 -3.4349 2.00000 154 -3.3566 2.00000 155 -2.4470 2.00000 156 -2.3765 2.00000 157 -2.1938 2.00000 158 -2.1009 2.00000 159 -1.8934 1.98313 160 -1.8611 1.85985 161 -1.7879 0.55341 162 -0.5742 0.00000 163 -0.0413 0.00000 164 -0.0411 0.00000 165 0.6344 0.00000 166 1.0232 0.00000 167 1.4660 0.00000 168 1.5811 0.00000 169 1.7629 0.00000 170 1.8666 0.00000 171 2.0415 0.00000 172 2.1725 0.00000 173 2.4467 0.00000 174 2.4735 0.00000 175 2.6649 0.00000 176 2.7033 0.00000 177 2.8198 0.00000 178 2.9017 0.00000 179 2.9606 0.00000 180 3.0640 0.00000 181 3.0815 0.00000 182 3.1854 0.00000 183 3.1958 0.00000 184 3.3009 0.00000 185 3.3544 0.00000 186 3.4765 0.00000 187 3.5301 0.00000 188 3.6253 0.00000 189 3.6704 0.00000 190 3.7948 0.00000 191 3.8205 0.00000 192 4.0094 0.00000 193 4.0379 0.00000 194 4.1579 0.00000 195 4.1808 0.00000 196 4.2441 0.00000 197 4.3262 0.00000 198 4.3576 0.00000 199 4.5103 0.00000 200 4.5977 0.00000 201 4.5983 0.00000 202 4.7241 0.00000 203 4.9280 0.00000 204 4.9383 0.00000 205 5.0014 0.00000 206 5.0891 0.00000 207 5.1294 0.00000 208 5.2384 0.00000 209 5.3279 0.00000 210 5.3420 0.00000 211 5.4152 0.00000 212 5.4227 0.00000 213 5.4695 0.00000 214 5.6237 0.00000 215 5.6281 0.00000 216 5.6696 0.00000 217 5.7206 0.00000 218 5.7219 0.00000 219 5.7846 0.00000 220 5.8776 0.00000 221 5.9032 0.00000 222 5.9374 0.00000 223 5.9850 0.00000 224 6.0515 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3116 2.00000 2 -28.3029 2.00000 3 -26.4055 2.00000 4 -26.4019 2.00000 5 -25.6355 2.00000 6 -25.6154 2.00000 7 -25.3717 2.00000 8 -25.3591 2.00000 9 -25.2123 2.00000 10 -25.1295 2.00000 11 -24.9476 2.00000 12 -24.9447 2.00000 13 -24.5354 2.00000 14 -24.5261 2.00000 15 -24.3987 2.00000 16 -24.3884 2.00000 17 -24.2108 2.00000 18 -24.2018 2.00000 19 -24.0351 2.00000 20 -24.0070 2.00000 21 -23.9224 2.00000 22 -23.8476 2.00000 23 -23.3255 2.00000 24 -23.3181 2.00000 25 -23.1019 2.00000 26 -23.0956 2.00000 27 -22.1706 2.00000 28 -22.1689 2.00000 29 -21.8364 2.00000 30 -21.8355 2.00000 31 -21.5227 2.00000 32 -21.4799 2.00000 33 -21.1587 2.00000 34 -21.1111 2.00000 35 -20.3094 2.00000 36 -20.2817 2.00000 37 -20.2649 2.00000 38 -20.2526 2.00000 39 -20.0447 2.00000 40 -20.0027 2.00000 41 -14.6376 2.00000 42 -14.4546 2.00000 43 -14.2921 2.00000 44 -14.2848 2.00000 45 -13.6684 2.00000 46 -13.5789 2.00000 47 -13.2866 2.00000 48 -13.2326 2.00000 49 -12.9991 2.00000 50 -12.9893 2.00000 51 -12.9108 2.00000 52 -12.7914 2.00000 53 -12.5192 2.00000 54 -12.3607 2.00000 55 -11.8412 2.00000 56 -11.7984 2.00000 57 -11.4808 2.00000 58 -11.4450 2.00000 59 -11.2549 2.00000 60 -11.2160 2.00000 61 -11.1612 2.00000 62 -11.0886 2.00000 63 -10.9927 2.00000 64 -10.9494 2.00000 65 -10.8009 2.00000 66 -10.7059 2.00000 67 -10.6765 2.00000 68 -10.6073 2.00000 69 -10.4873 2.00000 70 -10.4259 2.00000 71 -10.1618 2.00000 72 -10.0472 2.00000 73 -10.0110 2.00000 74 -9.9565 2.00000 75 -9.9306 2.00000 76 -9.9112 2.00000 77 -9.8154 2.00000 78 -9.7921 2.00000 79 -9.7139 2.00000 80 -9.6714 2.00000 81 -9.5484 2.00000 82 -9.4588 2.00000 83 -9.4569 2.00000 84 -9.3551 2.00000 85 -9.0950 2.00000 86 -8.8122 2.00000 87 -8.6671 2.00000 88 -8.5450 2.00000 89 -8.4873 2.00000 90 -8.4040 2.00000 91 -8.3406 2.00000 92 -8.3238 2.00000 93 -8.1958 2.00000 94 -8.1825 2.00000 95 -8.0886 2.00000 96 -8.0677 2.00000 97 -7.9721 2.00000 98 -7.9643 2.00000 99 -7.9572 2.00000 100 -7.9236 2.00000 101 -7.8605 2.00000 102 -7.8339 2.00000 103 -7.7674 2.00000 104 -7.7363 2.00000 105 -7.6937 2.00000 106 -7.6248 2.00000 107 -7.6180 2.00000 108 -7.5521 2.00000 109 -7.5439 2.00000 110 -7.5297 2.00000 111 -7.4727 2.00000 112 -7.4726 2.00000 113 -7.3833 2.00000 114 -7.3382 2.00000 115 -7.0028 2.00000 116 -6.9715 2.00000 117 -6.7591 2.00000 118 -6.7403 2.00000 119 -6.6799 2.00000 120 -6.6460 2.00000 121 -6.6393 2.00000 122 -6.6193 2.00000 123 -6.3625 2.00000 124 -6.3522 2.00000 125 -6.2235 2.00000 126 -6.1572 2.00000 127 -6.1289 2.00000 128 -6.0556 2.00000 129 -5.9291 2.00000 130 -5.9219 2.00000 131 -5.9060 2.00000 132 -5.8978 2.00000 133 -5.4225 2.00000 134 -5.3692 2.00000 135 -5.2243 2.00000 136 -5.1864 2.00000 137 -4.9893 2.00000 138 -4.9636 2.00000 139 -4.8429 2.00000 140 -4.7766 2.00000 141 -4.4958 2.00000 142 -4.4641 2.00000 143 -4.3266 2.00000 144 -4.2757 2.00000 145 -4.2195 2.00000 146 -4.2057 2.00000 147 -3.9041 2.00000 148 -3.9032 2.00000 149 -3.7424 2.00000 150 -3.7288 2.00000 151 -3.6602 2.00000 152 -3.6599 2.00000 153 -3.4061 2.00000 154 -3.3657 2.00000 155 -2.4198 2.00000 156 -2.3856 2.00000 157 -2.1669 2.00000 158 -2.1214 2.00000 159 -1.8918 1.98092 160 -1.8758 1.94159 161 -1.4463 0.00000 162 -0.7002 0.00000 163 -0.0011 0.00000 164 0.2349 0.00000 165 0.4436 0.00000 166 0.9257 0.00000 167 1.1495 0.00000 168 1.5222 0.00000 169 1.6079 0.00000 170 1.8328 0.00000 171 2.1485 0.00000 172 2.3309 0.00000 173 2.4125 0.00000 174 2.5200 0.00000 175 2.6482 0.00000 176 2.7252 0.00000 177 2.8111 0.00000 178 2.9059 0.00000 179 3.1060 0.00000 180 3.1504 0.00000 181 3.2447 0.00000 182 3.3144 0.00000 183 3.3165 0.00000 184 3.3418 0.00000 185 3.3693 0.00000 186 3.4075 0.00000 187 3.5229 0.00000 188 3.6614 0.00000 189 3.7876 0.00000 190 3.8478 0.00000 191 3.8489 0.00000 192 3.9394 0.00000 193 4.0501 0.00000 194 4.1233 0.00000 195 4.1388 0.00000 196 4.3672 0.00000 197 4.4684 0.00000 198 4.4994 0.00000 199 4.5557 0.00000 200 4.6178 0.00000 201 4.6809 0.00000 202 4.7545 0.00000 203 4.8211 0.00000 204 4.8375 0.00000 205 4.8807 0.00000 206 5.0324 0.00000 207 5.0541 0.00000 208 5.1677 0.00000 209 5.1838 0.00000 210 5.3030 0.00000 211 5.4091 0.00000 212 5.4212 0.00000 213 5.4769 0.00000 214 5.5016 0.00000 215 5.5853 0.00000 216 5.5985 0.00000 217 5.6835 0.00000 218 5.8140 0.00000 219 5.8211 0.00000 220 5.8572 0.00000 221 5.9231 0.00000 222 5.9346 0.00000 223 6.0086 0.00000 224 6.0955 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3096 2.00000 2 -28.3096 2.00000 3 -26.4038 2.00000 4 -26.4038 2.00000 5 -25.6220 2.00000 6 -25.6220 2.00000 7 -25.3944 2.00000 8 -25.3944 2.00000 9 -25.1201 2.00000 10 -25.1201 2.00000 11 -24.9571 2.00000 12 -24.9571 2.00000 13 -24.4809 2.00000 14 -24.4809 2.00000 15 -24.3944 2.00000 16 -24.3943 2.00000 17 -24.1568 2.00000 18 -24.1568 2.00000 19 -24.1291 2.00000 20 -24.1291 2.00000 21 -23.8995 2.00000 22 -23.8995 2.00000 23 -23.3187 2.00000 24 -23.3187 2.00000 25 -23.1010 2.00000 26 -23.1010 2.00000 27 -22.1726 2.00000 28 -22.1726 2.00000 29 -21.8108 2.00000 30 -21.8108 2.00000 31 -21.5215 2.00000 32 -21.5215 2.00000 33 -21.1423 2.00000 34 -21.1423 2.00000 35 -20.2985 2.00000 36 -20.2985 2.00000 37 -20.2425 2.00000 38 -20.2425 2.00000 39 -20.0311 2.00000 40 -20.0310 2.00000 41 -14.4990 2.00000 42 -14.4990 2.00000 43 -14.2889 2.00000 44 -14.2889 2.00000 45 -13.4124 2.00000 46 -13.4124 2.00000 47 -13.3380 2.00000 48 -13.3380 2.00000 49 -13.0452 2.00000 50 -13.0452 2.00000 51 -12.7453 2.00000 52 -12.7453 2.00000 53 -12.6094 2.00000 54 -12.6094 2.00000 55 -11.7004 2.00000 56 -11.7004 2.00000 57 -11.5248 2.00000 58 -11.5248 2.00000 59 -11.3416 2.00000 60 -11.3416 2.00000 61 -11.2256 2.00000 62 -11.2256 2.00000 63 -10.9969 2.00000 64 -10.9969 2.00000 65 -10.7552 2.00000 66 -10.7552 2.00000 67 -10.6320 2.00000 68 -10.6320 2.00000 69 -10.5532 2.00000 70 -10.5532 2.00000 71 -10.1126 2.00000 72 -10.1126 2.00000 73 -9.9823 2.00000 74 -9.9822 2.00000 75 -9.8966 2.00000 76 -9.8966 2.00000 77 -9.6912 2.00000 78 -9.6912 2.00000 79 -9.6421 2.00000 80 -9.6421 2.00000 81 -9.5897 2.00000 82 -9.5897 2.00000 83 -9.4668 2.00000 84 -9.4668 2.00000 85 -8.9492 2.00000 86 -8.9491 2.00000 87 -8.5486 2.00000 88 -8.5486 2.00000 89 -8.4235 2.00000 90 -8.4235 2.00000 91 -8.3059 2.00000 92 -8.3059 2.00000 93 -8.2632 2.00000 94 -8.2632 2.00000 95 -8.0874 2.00000 96 -8.0874 2.00000 97 -7.9748 2.00000 98 -7.9748 2.00000 99 -7.8637 2.00000 100 -7.8637 2.00000 101 -7.8162 2.00000 102 -7.8162 2.00000 103 -7.6699 2.00000 104 -7.6699 2.00000 105 -7.6364 2.00000 106 -7.6364 2.00000 107 -7.5569 2.00000 108 -7.5569 2.00000 109 -7.5435 2.00000 110 -7.5435 2.00000 111 -7.5259 2.00000 112 -7.5259 2.00000 113 -7.3457 2.00000 114 -7.3457 2.00000 115 -7.0647 2.00000 116 -7.0647 2.00000 117 -6.8179 2.00000 118 -6.8179 2.00000 119 -6.6529 2.00000 120 -6.6529 2.00000 121 -6.6012 2.00000 122 -6.6011 2.00000 123 -6.4066 2.00000 124 -6.4066 2.00000 125 -6.1078 2.00000 126 -6.1078 2.00000 127 -6.0564 2.00000 128 -6.0564 2.00000 129 -5.9373 2.00000 130 -5.9373 2.00000 131 -5.8407 2.00000 132 -5.8407 2.00000 133 -5.3353 2.00000 134 -5.3353 2.00000 135 -5.2251 2.00000 136 -5.2251 2.00000 137 -4.9792 2.00000 138 -4.9792 2.00000 139 -4.7723 2.00000 140 -4.7723 2.00000 141 -4.4729 2.00000 142 -4.4729 2.00000 143 -4.3219 2.00000 144 -4.3219 2.00000 145 -4.2147 2.00000 146 -4.2147 2.00000 147 -3.8979 2.00000 148 -3.8979 2.00000 149 -3.7256 2.00000 150 -3.7256 2.00000 151 -3.6774 2.00000 152 -3.6774 2.00000 153 -3.3906 2.00000 154 -3.3906 2.00000 155 -2.4055 2.00000 156 -2.4055 2.00000 157 -2.1475 2.00000 158 -2.1475 2.00000 159 -1.8808 1.95813 160 -1.8808 1.95806 161 -1.3877 0.00000 162 -1.3877 0.00000 163 0.3043 0.00000 164 0.3043 0.00000 165 1.0923 0.00000 166 1.0923 0.00000 167 1.1475 0.00000 168 1.1475 0.00000 169 1.6678 0.00000 170 1.6678 0.00000 171 1.9902 0.00000 172 1.9902 0.00000 173 2.4471 0.00000 174 2.4471 0.00000 175 2.7479 0.00000 176 2.7479 0.00000 177 2.9358 0.00000 178 2.9358 0.00000 179 3.1199 0.00000 180 3.1199 0.00000 181 3.1965 0.00000 182 3.1965 0.00000 183 3.2880 0.00000 184 3.2880 0.00000 185 3.3841 0.00000 186 3.3841 0.00000 187 3.6193 0.00000 188 3.6193 0.00000 189 3.7154 0.00000 190 3.7154 0.00000 191 3.9721 0.00000 192 3.9721 0.00000 193 4.2302 0.00000 194 4.2303 0.00000 195 4.2900 0.00000 196 4.2900 0.00000 197 4.4148 0.00000 198 4.4148 0.00000 199 4.4760 0.00000 200 4.4760 0.00000 201 4.7130 0.00000 202 4.7130 0.00000 203 4.8079 0.00000 204 4.8079 0.00000 205 4.9498 0.00000 206 4.9498 0.00000 207 5.0437 0.00000 208 5.0438 0.00000 209 5.0970 0.00000 210 5.0971 0.00000 211 5.3168 0.00000 212 5.3168 0.00000 213 5.4441 0.00000 214 5.4441 0.00000 215 5.6340 0.00000 216 5.6340 0.00000 217 5.6987 0.00000 218 5.6987 0.00000 219 5.7454 0.00000 220 5.7454 0.00000 221 5.8956 0.00000 222 5.8956 0.00000 223 5.9215 0.00000 224 5.9215 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3082 2.00000 2 -28.3063 2.00000 3 -26.4041 2.00000 4 -26.4032 2.00000 5 -25.6322 2.00000 6 -25.6079 2.00000 7 -25.4021 2.00000 8 -25.3947 2.00000 9 -25.1266 2.00000 10 -25.1031 2.00000 11 -25.0106 2.00000 12 -24.9312 2.00000 13 -24.5420 2.00000 14 -24.5342 2.00000 15 -24.3939 2.00000 16 -24.3932 2.00000 17 -24.2099 2.00000 18 -24.2020 2.00000 19 -24.0366 2.00000 20 -24.0004 2.00000 21 -23.9129 2.00000 22 -23.8556 2.00000 23 -23.3226 2.00000 24 -23.3207 2.00000 25 -23.1049 2.00000 26 -23.0931 2.00000 27 -22.1699 2.00000 28 -22.1697 2.00000 29 -21.8432 2.00000 30 -21.8325 2.00000 31 -21.5151 2.00000 32 -21.4772 2.00000 33 -21.1690 2.00000 34 -21.1071 2.00000 35 -20.3107 2.00000 36 -20.2854 2.00000 37 -20.2578 2.00000 38 -20.2553 2.00000 39 -20.0474 2.00000 40 -19.9995 2.00000 41 -14.5908 2.00000 42 -14.5379 2.00000 43 -14.2939 2.00000 44 -14.2837 2.00000 45 -13.5876 2.00000 46 -13.4367 2.00000 47 -13.3163 2.00000 48 -13.2908 2.00000 49 -13.0865 2.00000 50 -13.0549 2.00000 51 -12.8846 2.00000 52 -12.8125 2.00000 53 -12.5545 2.00000 54 -12.3769 2.00000 55 -11.7197 2.00000 56 -11.6279 2.00000 57 -11.5277 2.00000 58 -11.5236 2.00000 59 -11.3236 2.00000 60 -11.2202 2.00000 61 -11.1584 2.00000 62 -11.0735 2.00000 63 -10.9806 2.00000 64 -10.9412 2.00000 65 -10.7887 2.00000 66 -10.7321 2.00000 67 -10.7166 2.00000 68 -10.6206 2.00000 69 -10.4984 2.00000 70 -10.4581 2.00000 71 -10.0845 2.00000 72 -10.0423 2.00000 73 -9.9712 2.00000 74 -9.9507 2.00000 75 -9.9288 2.00000 76 -9.9250 2.00000 77 -9.8266 2.00000 78 -9.7454 2.00000 79 -9.6997 2.00000 80 -9.6047 2.00000 81 -9.5998 2.00000 82 -9.5151 2.00000 83 -9.4411 2.00000 84 -9.3842 2.00000 85 -9.0288 2.00000 86 -9.0036 2.00000 87 -8.6532 2.00000 88 -8.5274 2.00000 89 -8.4566 2.00000 90 -8.4436 2.00000 91 -8.3999 2.00000 92 -8.2988 2.00000 93 -8.1894 2.00000 94 -8.1404 2.00000 95 -8.1333 2.00000 96 -8.0323 2.00000 97 -7.9876 2.00000 98 -7.9633 2.00000 99 -7.9459 2.00000 100 -7.9372 2.00000 101 -7.8331 2.00000 102 -7.7955 2.00000 103 -7.7170 2.00000 104 -7.7042 2.00000 105 -7.6738 2.00000 106 -7.6360 2.00000 107 -7.5841 2.00000 108 -7.5404 2.00000 109 -7.5195 2.00000 110 -7.5098 2.00000 111 -7.4832 2.00000 112 -7.4581 2.00000 113 -7.4019 2.00000 114 -7.3272 2.00000 115 -7.1141 2.00000 116 -7.0380 2.00000 117 -6.8618 2.00000 118 -6.7542 2.00000 119 -6.6615 2.00000 120 -6.6432 2.00000 121 -6.6250 2.00000 122 -6.5296 2.00000 123 -6.4302 2.00000 124 -6.2512 2.00000 125 -6.1992 2.00000 126 -6.1732 2.00000 127 -6.1213 2.00000 128 -6.1205 2.00000 129 -5.9363 2.00000 130 -5.9324 2.00000 131 -5.9030 2.00000 132 -5.8833 2.00000 133 -5.4502 2.00000 134 -5.3303 2.00000 135 -5.2064 2.00000 136 -5.1732 2.00000 137 -4.9750 2.00000 138 -4.9597 2.00000 139 -4.8440 2.00000 140 -4.8087 2.00000 141 -4.5105 2.00000 142 -4.4352 2.00000 143 -4.3490 2.00000 144 -4.2841 2.00000 145 -4.2142 2.00000 146 -4.1917 2.00000 147 -3.9102 2.00000 148 -3.8922 2.00000 149 -3.7652 2.00000 150 -3.7115 2.00000 151 -3.6842 2.00000 152 -3.6569 2.00000 153 -3.3929 2.00000 154 -3.3660 2.00000 155 -2.4391 2.00000 156 -2.3769 2.00000 157 -2.1685 2.00000 158 -2.1124 2.00000 159 -1.8850 1.96858 160 -1.8790 1.95261 161 -1.1453 0.00000 162 -1.0778 0.00000 163 -0.1230 0.00000 164 0.0480 0.00000 165 0.7744 0.00000 166 0.9945 0.00000 167 1.3515 0.00000 168 1.5822 0.00000 169 1.7950 0.00000 170 1.8918 0.00000 171 2.0242 0.00000 172 2.0750 0.00000 173 2.5135 0.00000 174 2.5297 0.00000 175 2.6016 0.00000 176 2.7508 0.00000 177 2.8064 0.00000 178 2.8535 0.00000 179 3.0218 0.00000 180 3.0588 0.00000 181 3.2057 0.00000 182 3.2414 0.00000 183 3.2919 0.00000 184 3.3453 0.00000 185 3.3909 0.00000 186 3.3951 0.00000 187 3.5941 0.00000 188 3.6140 0.00000 189 3.6936 0.00000 190 3.7400 0.00000 191 3.8495 0.00000 192 3.8551 0.00000 193 4.0909 0.00000 194 4.1966 0.00000 195 4.2997 0.00000 196 4.3101 0.00000 197 4.4306 0.00000 198 4.4878 0.00000 199 4.5694 0.00000 200 4.5999 0.00000 201 4.7077 0.00000 202 4.8215 0.00000 203 4.8421 0.00000 204 4.9429 0.00000 205 4.9807 0.00000 206 4.9864 0.00000 207 5.0408 0.00000 208 5.1447 0.00000 209 5.2562 0.00000 210 5.2958 0.00000 211 5.3811 0.00000 212 5.3916 0.00000 213 5.5072 0.00000 214 5.5098 0.00000 215 5.5656 0.00000 216 5.6207 0.00000 217 5.6594 0.00000 218 5.6912 0.00000 219 5.7674 0.00000 220 5.8288 0.00000 221 5.8424 0.00000 222 5.9101 0.00000 223 5.9709 0.00000 224 5.9847 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.008 -0.004 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.002 -0.008 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.040 0.022 -0.001 0.005 -0.004 0.009 0.013 -0.011 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.012 -0.040 0.001 0.006 0.097 -0.009 -0.001 -0.011 0.001 -0.002 0.002 0.002 0.018 -0.008 0.022 -0.001 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.003 -0.002 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.011 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.020 -0.001 -0.012 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289298 Edisp (eV): -5.25492 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78939.38373 79150.53312-85683.06853 -312.72888 532.72657 125.89778 Hartree 83740.45218 84002.09335-78053.99404 -123.28523 249.66540 96.87651 E(xc) -1470.19836 -1470.34840 -1473.15010 -0.96356 1.52907 0.22150 Local ************************159388.95017 387.96069 -713.49306 -223.80325 n-local -843.87767 -837.20841 -853.54541 -2.35858 1.83622 0.76263 augment 206.60719 210.44250 218.93985 3.10276 -4.57047 0.18146 Kinetic 6061.16560 6102.31430 6246.39194 48.48151 -67.76860 -0.13744 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69750 -6.69918 -5.86282 0.03533 0.13260 -0.07332 ------------------------------------------------------------------------------------- Total 3.16975 -2.31362 -2.60029 0.24405 0.05774 -0.07413 in kB 2.73614 -1.99713 -2.24458 0.21067 0.04984 -0.06399 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 -.516E+00 0.148E+03 -.261E+01 0.749E+00 -.149E+03 -.791E+00 -.236E+00 0.134E+01 -.366E-04 -.546E-04 -.314E-03 0.342E+01 -.516E+00 0.148E+03 -.261E+01 0.749E+00 -.149E+03 -.791E+00 -.236E+00 0.134E+01 -.311E-04 -.510E-04 -.325E-03 0.298E+01 -.239E+01 -.279E+03 -.320E+01 0.183E+01 0.278E+03 0.213E+00 0.562E+00 0.123E+01 -.785E-05 0.504E-04 -.446E-03 0.298E+01 -.239E+01 -.279E+03 -.320E+01 0.183E+01 0.278E+03 0.213E+00 0.562E+00 0.123E+01 -.752E-05 0.512E-04 -.444E-03 -.691E+01 -.109E+02 -.290E+03 0.554E+01 0.125E+02 0.285E+03 0.136E+01 -.159E+01 0.555E+01 -.464E-03 0.187E-03 0.130E-02 0.418E+01 0.512E+01 0.994E+03 -.564E+01 -.769E+01 -.100E+04 0.146E+01 0.253E+01 0.626E+01 0.165E-04 0.521E-03 -.251E-02 -.691E+01 -.109E+02 -.290E+03 0.554E+01 0.125E+02 0.285E+03 0.136E+01 -.159E+01 0.555E+01 -.468E-03 0.183E-03 0.131E-02 0.418E+01 0.512E+01 0.994E+03 -.564E+01 -.769E+01 -.100E+04 0.146E+01 0.253E+01 0.626E+01 -.617E-04 0.215E-03 -.339E-02 -.187E+03 0.104E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.353E+02 0.207E+02 0.880E+01 0.582E-03 0.118E-02 0.240E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.324E+02 -.282E+02 0.159E+02 -.954E-03 -.282E-02 -.397E-02 -.187E+03 0.104E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.353E+02 0.207E+02 0.880E+01 0.578E-03 0.119E-02 0.240E-02 0.210E+03 -.159E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.324E+02 -.282E+02 0.159E+02 -.701E-03 -.256E-02 -.388E-02 -.331E+02 -.997E+02 -.833E+03 0.367E+02 0.112E+03 0.865E+03 -.360E+01 -.128E+02 -.315E+02 0.629E-03 0.478E-03 0.140E-02 -.599E+01 0.225E+03 0.127E+04 0.696E+01 -.266E+03 -.130E+04 -.958E+00 0.402E+02 0.357E+02 0.730E-03 -.320E-02 -.874E-03 -.331E+02 -.997E+02 -.833E+03 0.367E+02 0.112E+03 0.865E+03 -.360E+01 -.128E+02 -.315E+02 0.631E-03 0.485E-03 0.141E-02 -.599E+01 0.225E+03 0.127E+04 0.696E+01 -.266E+03 -.130E+04 -.958E+00 0.402E+02 0.357E+02 0.514E-03 -.307E-02 -.133E-02 0.767E+01 -.187E+03 0.747E+02 -.967E+01 0.225E+03 -.109E+03 0.201E+01 -.372E+02 0.343E+02 -.242E-03 0.125E-02 0.492E-02 0.555E+02 0.107E+03 0.494E+03 -.606E+02 -.120E+03 -.464E+03 0.516E+01 0.136E+02 -.297E+02 -.496E-03 0.132E-03 0.418E-04 0.767E+01 -.187E+03 0.747E+02 -.967E+01 0.225E+03 -.109E+03 0.201E+01 -.372E+02 0.343E+02 -.254E-03 0.126E-02 0.493E-02 0.555E+02 0.107E+03 0.494E+03 -.606E+02 -.120E+03 -.464E+03 0.516E+01 0.136E+02 -.297E+02 -.680E-03 -.838E-04 0.168E-03 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.536E+01 0.648E-03 0.907E-03 0.270E-02 -.242E+03 -.967E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.693E+01 -.199E-02 -.117E-02 -.246E-02 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.536E+01 0.642E-03 0.887E-03 0.270E-02 -.242E+03 -.967E+02 0.104E+04 0.277E+03 0.115E+03 -.104E+04 -.350E+02 -.188E+02 0.693E+01 -.158E-02 -.123E-02 -.231E-02 -.176E+02 -.229E+02 0.223E+03 0.859E+01 0.244E+02 -.261E+03 0.904E+01 -.152E+01 0.385E+02 -.121E-03 -.926E-03 0.302E-02 0.226E+02 0.358E+02 0.586E+03 -.152E+02 -.468E+02 -.559E+03 -.740E+01 0.110E+02 -.264E+02 -.721E-03 -.168E-02 -.296E-02 -.176E+02 -.229E+02 0.223E+03 0.859E+01 0.244E+02 -.261E+03 0.904E+01 -.152E+01 0.385E+02 -.120E-03 -.884E-03 0.300E-02 0.226E+02 0.358E+02 0.586E+03 -.152E+02 -.468E+02 -.559E+03 -.740E+01 0.110E+02 -.264E+02 -.622E-03 -.163E-02 -.301E-02 -.337E+02 0.291E+02 0.669E+02 0.710E+02 -.386E+02 -.473E+02 -.373E+02 0.953E+01 -.196E+02 -.251E-02 0.406E-02 -.118E-03 0.524E+02 -.558E+02 0.772E+03 -.775E+02 0.662E+02 -.764E+03 0.251E+02 -.104E+02 -.806E+01 0.814E-03 -.181E-02 -.154E-02 -.337E+02 0.291E+02 0.669E+02 0.710E+02 -.386E+02 -.473E+02 -.373E+02 0.953E+01 -.196E+02 -.258E-02 0.410E-02 -.156E-03 0.524E+02 -.558E+02 0.772E+03 -.775E+02 0.662E+02 -.764E+03 0.251E+02 -.104E+02 -.806E+01 0.859E-03 -.191E-02 -.139E-02 0.490E+02 -.258E+02 0.186E+03 -.698E+02 0.404E+02 -.157E+03 0.208E+02 -.146E+02 -.283E+02 -.991E-03 -.131E-02 -.404E-03 -.538E+02 -.791E+01 0.507E+03 0.390E+02 -.701E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.923E-03 -.226E-03 -.154E-02 0.490E+02 -.258E+02 0.186E+03 -.698E+02 0.404E+02 -.157E+03 0.208E+02 -.146E+02 -.283E+02 -.996E-03 -.135E-02 -.417E-03 -.538E+02 -.791E+01 0.507E+03 0.390E+02 -.701E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.115E-02 -.262E-03 -.164E-02 0.672E+01 -.276E+01 -.750E+03 -.234E+02 0.459E+01 0.777E+03 0.167E+02 -.183E+01 -.274E+02 0.151E-02 0.107E-02 -.107E-03 0.116E+02 0.614E+01 -.108E+04 -.284E+02 0.133E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 -.846E-04 -.149E-02 -.279E-02 0.672E+01 -.276E+01 -.750E+03 -.234E+02 0.459E+01 0.777E+03 0.167E+02 -.183E+01 -.274E+02 0.151E-02 0.108E-02 -.105E-03 0.116E+02 0.614E+01 -.108E+04 -.284E+02 0.133E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 -.854E-04 -.149E-02 -.279E-02 0.617E+01 0.117E+01 -.809E+03 0.787E+01 0.119E+01 0.837E+03 -.141E+02 -.236E+01 -.279E+02 0.203E-02 0.315E-03 -.123E-02 -.298E+02 0.191E+02 -.106E+04 0.665E+02 -.120E+02 0.107E+04 -.367E+02 -.715E+01 -.101E+02 -.161E-02 0.221E-02 -.213E-02 0.617E+01 0.117E+01 -.809E+03 0.787E+01 0.119E+01 0.837E+03 -.141E+02 -.236E+01 -.279E+02 0.203E-02 0.310E-03 -.123E-02 -.298E+02 0.191E+02 -.106E+04 0.665E+02 -.120E+02 0.107E+04 -.367E+02 -.715E+01 -.101E+02 -.161E-02 0.221E-02 -.213E-02 -.168E+02 -.439E+02 -.109E+04 0.335E+02 0.538E+02 0.105E+04 -.167E+02 -.984E+01 0.369E+02 0.141E-02 0.698E-03 -.325E-02 0.725E+01 -.668E+01 -.422E+03 -.620E+01 0.186E+02 0.448E+03 -.107E+01 -.120E+02 -.258E+02 0.223E-02 -.175E-06 -.363E-03 -.168E+02 -.439E+02 -.109E+04 0.335E+02 0.538E+02 0.105E+04 -.167E+02 -.984E+01 0.369E+02 0.141E-02 0.697E-03 -.325E-02 0.725E+01 -.668E+01 -.422E+03 -.620E+01 0.186E+02 0.448E+03 -.107E+01 -.120E+02 -.258E+02 0.224E-02 0.922E-06 -.374E-03 0.142E+02 -.430E+02 -.309E+02 -.166E+02 0.484E+02 0.366E+02 0.241E+01 -.539E+01 -.578E+01 0.172E-05 0.243E-04 0.412E-03 0.260E+01 0.154E+02 0.173E+03 -.800E+00 -.184E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 -.116E-04 -.105E-03 -.503E-03 0.142E+02 -.430E+02 -.309E+02 -.166E+02 0.484E+02 0.366E+02 0.241E+01 -.539E+01 -.578E+01 0.252E-05 0.275E-04 0.409E-03 0.260E+01 0.154E+02 0.173E+03 -.800E+00 -.184E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 -.555E-05 -.754E-04 -.486E-03 -.462E+02 0.337E+02 -.142E+01 0.520E+02 -.386E+02 0.469E+01 -.569E+01 0.496E+01 -.323E+01 0.111E-03 -.802E-04 0.369E-03 0.381E+02 -.223E+02 0.129E+03 -.431E+02 0.273E+02 -.131E+03 0.498E+01 -.498E+01 0.189E+01 -.122E-03 0.471E-04 -.416E-03 -.462E+02 0.337E+02 -.142E+01 0.520E+02 -.386E+02 0.469E+01 -.569E+01 0.496E+01 -.323E+01 0.108E-03 -.748E-04 0.369E-03 0.381E+02 -.223E+02 0.129E+03 -.431E+02 0.273E+02 -.131E+03 0.498E+01 -.498E+01 0.189E+01 -.107E-03 0.283E-04 -.425E-03 0.514E+02 0.505E+02 0.554E+02 -.570E+02 -.557E+02 -.585E+02 0.557E+01 0.531E+01 0.312E+01 -.218E-03 0.124E-03 0.543E-04 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.662E+00 0.152E-03 0.624E-05 -.365E-03 0.514E+02 0.505E+02 0.554E+02 -.570E+02 -.557E+02 -.585E+02 0.557E+01 0.531E+01 0.312E+01 -.230E-03 0.122E-03 0.456E-04 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.662E+00 0.172E-03 0.112E-04 -.351E-03 0.343E+02 -.614E+02 0.192E+02 -.378E+02 0.688E+02 -.196E+02 0.342E+01 -.741E+01 0.399E+00 -.455E-04 0.367E-06 0.181E-03 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.320E+02 -.197E+03 -.821E+00 0.583E+01 0.455E+01 -.291E-05 -.143E-03 -.445E-03 0.343E+02 -.614E+02 0.192E+02 -.378E+02 0.688E+02 -.196E+02 0.342E+01 -.741E+01 0.399E+00 -.519E-04 0.209E-05 0.175E-03 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.320E+02 -.197E+03 -.821E+00 0.583E+01 0.455E+01 0.105E-04 -.159E-03 -.425E-03 -.680E+02 -.881E+01 0.651E+02 0.756E+02 0.886E+01 -.673E+02 -.760E+01 -.582E-01 0.222E+01 -.491E-04 -.100E-03 -.189E-04 -.203E+01 -.279E+01 0.159E+03 -.914E+00 0.331E+01 -.163E+03 0.296E+01 -.514E+00 0.457E+01 -.104E-03 -.292E-05 -.527E-03 -.680E+02 -.881E+01 0.651E+02 0.756E+02 0.886E+01 -.673E+02 -.760E+01 -.582E-01 0.222E+01 -.393E-04 -.109E-03 -.321E-04 -.203E+01 -.279E+01 0.159E+03 -.914E+00 0.331E+01 -.163E+03 0.296E+01 -.514E+00 0.457E+01 -.118E-03 0.104E-04 -.585E-03 0.306E+02 0.324E+02 0.827E+02 -.330E+02 -.367E+02 -.867E+02 0.241E+01 0.434E+01 0.398E+01 0.346E-04 -.324E-04 -.880E-04 -.607E+02 -.379E+02 0.109E+03 0.675E+02 0.421E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.908E-04 0.769E-04 -.306E-03 0.306E+02 0.324E+02 0.827E+02 -.330E+02 -.367E+02 -.867E+02 0.241E+01 0.434E+01 0.398E+01 0.317E-04 -.695E-04 -.135E-03 -.607E+02 -.379E+02 0.109E+03 0.675E+02 0.421E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.954E-04 0.706E-04 -.310E-03 0.549E+01 -.160E+02 -.443E+02 -.680E+01 0.200E+02 0.390E+02 0.135E+01 -.390E+01 0.533E+01 0.383E-04 0.461E-05 0.184E-03 0.153E+02 0.673E+02 -.154E+03 -.160E+02 -.748E+02 0.152E+03 0.727E+00 0.753E+01 0.190E+01 0.439E-04 -.234E-04 -.337E-03 0.549E+01 -.160E+02 -.443E+02 -.680E+01 0.200E+02 0.390E+02 0.135E+01 -.390E+01 0.533E+01 0.380E-04 0.659E-05 0.183E-03 0.153E+02 0.673E+02 -.154E+03 -.160E+02 -.748E+02 0.152E+03 0.727E+00 0.753E+01 0.190E+01 0.437E-04 -.233E-04 -.336E-03 -.491E+02 0.145E+02 -.978E+02 0.552E+02 -.184E+02 0.962E+02 -.606E+01 0.387E+01 0.163E+01 -.100E-04 0.810E-04 -.124E-04 -.482E+02 -.151E+02 -.141E+03 0.540E+02 0.172E+02 0.137E+03 -.578E+01 -.209E+01 0.366E+01 0.595E-05 -.886E-04 -.295E-03 -.491E+02 0.145E+02 -.978E+02 0.552E+02 -.184E+02 0.962E+02 -.606E+01 0.387E+01 0.163E+01 -.103E-04 0.821E-04 -.118E-04 -.482E+02 -.151E+02 -.141E+03 0.540E+02 0.172E+02 0.137E+03 -.578E+01 -.209E+01 0.366E+01 0.513E-05 -.885E-04 -.294E-03 0.416E+02 0.186E+02 -.111E+03 -.471E+02 -.225E+02 0.109E+03 0.550E+01 0.394E+01 0.152E+01 0.277E-04 0.175E-04 -.760E-04 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.210E+03 0.737E+01 -.311E+01 -.248E+01 0.468E-04 0.623E-04 -.423E-03 0.416E+02 0.186E+02 -.111E+03 -.471E+02 -.225E+02 0.109E+03 0.550E+01 0.394E+01 0.152E+01 0.273E-04 0.164E-04 -.771E-04 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.210E+03 0.737E+01 -.311E+01 -.248E+01 0.471E-04 0.620E-04 -.424E-03 -.364E+01 -.174E+02 -.510E+02 0.474E+01 0.214E+02 0.455E+02 -.113E+01 -.403E+01 0.545E+01 0.528E-04 0.131E-04 0.156E-03 0.520E+01 0.491E+02 -.130E+03 -.685E+01 -.551E+02 0.126E+03 0.162E+01 0.593E+01 0.390E+01 -.119E-03 -.768E-04 -.423E-03 -.364E+01 -.174E+02 -.510E+02 0.474E+01 0.214E+02 0.455E+02 -.113E+01 -.403E+01 0.545E+01 0.523E-04 0.116E-04 0.155E-03 0.520E+01 0.491E+02 -.130E+03 -.685E+01 -.551E+02 0.126E+03 0.162E+01 0.593E+01 0.390E+01 -.119E-03 -.761E-04 -.423E-03 0.639E+02 -.437E+02 -.221E+03 -.703E+02 0.479E+02 0.225E+03 0.633E+01 -.419E+01 -.362E+01 -.114E-03 0.102E-03 -.336E-03 0.385E+02 0.668E+01 -.643E+01 -.451E+02 -.781E+01 0.211E+01 0.662E+01 0.112E+01 0.427E+01 0.294E-04 -.440E-04 0.218E-03 0.639E+02 -.437E+02 -.221E+03 -.703E+02 0.479E+02 0.225E+03 0.633E+01 -.419E+01 -.362E+01 -.114E-03 0.102E-03 -.336E-03 0.385E+02 0.668E+01 -.643E+01 -.451E+02 -.781E+01 0.211E+01 0.662E+01 0.112E+01 0.427E+01 0.293E-04 -.437E-04 0.216E-03 -.330E+02 0.511E+02 -.239E+03 0.363E+02 -.566E+02 0.245E+03 -.328E+01 0.563E+01 -.530E+01 0.128E-03 -.641E-04 -.337E-03 -.320E+02 0.214E+02 -.107E+02 0.383E+02 -.240E+02 0.688E+01 -.628E+01 0.260E+01 0.379E+01 0.174E-04 0.138E-04 0.304E-03 -.330E+02 0.511E+02 -.239E+03 0.363E+02 -.566E+02 0.245E+03 -.328E+01 0.563E+01 -.530E+01 0.128E-03 -.642E-04 -.337E-03 -.320E+02 0.214E+02 -.107E+02 0.383E+02 -.240E+02 0.688E+01 -.628E+01 0.260E+01 0.379E+01 0.178E-04 0.126E-04 0.305E-03 ----------------------------------------------------------------------------------------------- 0.209E+02 0.528E+02 0.106E+03 0.134E-11 -.213E-12 0.290E-11 -.209E+02 -.528E+02 -.106E+03 0.306E-02 -.386E-02 -.297E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15338 -0.10501 15.12609 0.042329 0.001225 -0.024224 3.45185 4.84528 15.12609 0.042329 0.001225 -0.024224 6.92336 9.12128 21.19202 -0.008142 -0.022281 -0.009249 3.31812 4.17099 21.19202 -0.008142 -0.022281 -0.009249 3.16986 8.15290 18.89881 0.002576 0.000771 -0.007132 3.83398 1.61306 12.60780 0.006142 -0.035296 0.028487 6.77509 3.20260 18.89881 0.002576 0.000771 -0.007132 0.22874 6.56335 12.60780 0.006142 -0.035296 0.028487 0.81907 2.40613 18.72544 -0.017657 0.006696 -0.000239 6.37024 7.55565 12.37193 -0.022466 0.023132 -0.011922 4.42431 7.35643 18.72544 -0.017657 0.006696 -0.000239 2.76500 2.60536 12.37193 -0.022466 0.023132 -0.011922 3.24019 8.79879 20.31320 0.021219 -0.015369 -0.000698 3.85947 0.51636 11.67286 0.007429 0.001727 0.002498 6.84542 3.84850 20.31320 0.021219 -0.015369 -0.000698 0.25423 5.46666 11.67286 0.007429 0.001727 0.002498 3.04902 9.20892 17.92211 0.006481 0.017518 -0.019517 3.60477 1.02184 14.05101 0.013992 -0.006760 0.000810 6.65425 4.25863 17.92211 0.006481 0.017518 -0.019517 -0.00047 5.97214 14.05101 0.013992 -0.006760 0.000810 2.01908 7.21314 18.91158 0.000122 0.002483 0.020323 5.16328 2.33135 12.69990 0.026783 0.004532 -0.014663 5.62432 2.26285 18.91158 0.000122 0.002483 0.020323 1.55804 7.28164 12.69990 0.026783 0.004532 -0.014663 1.25149 0.74645 16.43371 -0.008658 -0.000583 -0.011062 5.38681 8.87998 14.30185 -0.013864 0.025434 -0.030749 4.85672 5.69675 16.43371 -0.008658 -0.000583 -0.011062 1.78157 3.92968 14.30185 -0.013864 0.025434 -0.030749 2.01964 5.04331 16.79397 -0.011405 0.025244 -0.025816 4.86563 4.73570 13.75012 -0.033926 -0.000329 0.032768 5.62487 0.09302 16.79397 -0.011405 0.025244 -0.025816 1.26040 9.68599 13.75012 -0.033926 -0.000329 0.032768 0.52540 7.80491 15.84304 -0.028858 -0.012230 0.030497 6.62563 1.92686 14.71822 -0.015687 0.015295 -0.030841 4.13063 2.85461 15.84304 -0.028858 -0.012230 0.030497 3.02039 6.87715 14.71822 -0.015687 0.015295 -0.030841 1.18218 0.62694 20.58322 0.007852 -0.012825 -0.010744 1.31014 7.94213 21.91404 -0.004683 -0.014405 0.033131 4.78742 5.57723 20.58322 0.007852 -0.012825 -0.010744 4.91537 2.99183 21.91404 -0.004683 -0.014405 0.033131 1.70578 5.41349 20.77870 -0.006397 -0.003634 -0.005288 2.00935 2.75039 22.07214 0.008825 -0.003063 -0.012768 5.31101 0.46320 20.77870 -0.006397 -0.003634 -0.005288 5.61459 7.70069 22.07214 0.008825 -0.003063 -0.012768 3.43492 5.06849 23.14505 0.007294 -0.013342 0.011954 3.24958 3.25140 19.42544 -0.014676 0.011876 0.049189 7.04015 0.11819 23.14505 0.007294 -0.013342 0.011954 6.85481 8.20169 19.42544 -0.014676 0.011876 0.049189 0.97719 1.36843 17.13331 0.006814 -0.007090 -0.009960 5.71114 8.36235 13.46264 -0.012262 -0.000785 0.008371 4.58243 6.31873 17.13331 0.006814 -0.007090 -0.009960 2.10591 3.41206 13.46264 -0.012262 -0.000785 0.008371 1.92325 0.16444 16.84213 0.000884 0.004951 0.012552 4.70898 9.56849 14.03043 0.013320 -0.024682 0.007933 5.52848 5.11474 16.84213 0.000884 0.004951 0.012552 1.10375 4.61820 14.03043 0.013320 -0.024682 0.007933 1.34949 4.43485 16.42392 -0.026742 0.012951 0.010268 5.73906 5.21760 13.83661 -0.021475 -0.024525 -0.012488 4.95473 9.38514 16.42392 -0.026742 0.012951 0.010268 2.13383 0.26730 13.83661 -0.021475 -0.024525 -0.012488 1.59135 5.92443 16.73489 0.008678 -0.024132 0.006475 4.99120 3.94697 13.15070 0.001715 0.011127 0.014226 5.19659 0.97413 16.73489 0.008678 -0.024132 0.006475 1.38596 8.89726 13.15070 0.001715 0.011127 0.014226 1.47242 7.80794 15.56198 0.016296 0.011052 -0.028557 6.05767 2.04005 13.84251 0.000773 -0.011647 0.011309 5.07765 2.85765 15.56198 0.016296 0.011052 -0.028557 2.45244 6.99035 13.84251 0.000773 -0.011647 0.011309 0.16041 7.10313 15.18318 0.026752 -0.003056 -0.007704 0.23840 2.43733 14.54952 0.006592 -0.005793 0.008268 3.76565 2.15283 15.18318 0.026752 -0.003056 -0.007704 3.84364 7.38763 14.54952 0.006592 -0.005793 0.008268 0.98717 1.21356 19.77580 0.032481 0.024249 0.009669 1.22537 6.98874 21.66050 -0.008160 -0.018210 0.017196 4.59240 6.16386 19.77580 0.032481 0.024249 0.009669 4.83061 2.03845 21.66050 -0.008160 -0.018210 0.017196 2.00087 0.10113 20.35087 0.020767 -0.000467 -0.006682 2.11838 8.22423 21.38588 0.003270 -0.014131 0.007015 5.60610 5.05142 20.35087 0.020767 -0.000467 -0.006682 5.72361 3.27393 21.38588 0.003270 -0.014131 0.007015 0.90534 4.84177 20.54390 0.017899 0.018966 0.012749 1.14823 3.10414 22.35117 -0.037051 0.015006 -0.016305 4.51057 -0.10853 20.54390 0.017899 0.018966 0.012749 4.75347 8.05443 22.35117 -0.037051 0.015006 -0.016305 1.86527 6.00851 19.97276 -0.001846 0.013754 -0.007273 1.76600 1.94063 21.53066 -0.011731 -0.001347 0.027026 5.47051 1.05821 19.97276 -0.001846 0.013754 -0.007273 5.37124 6.89093 21.53066 -0.011731 -0.001347 0.027026 2.70258 5.53397 23.58417 -0.007891 -0.001116 -0.012024 2.43441 3.10528 18.89080 -0.013389 0.007214 -0.020802 6.30781 0.58368 23.58417 -0.007891 -0.001116 -0.012024 6.03965 8.05557 18.89080 -0.013389 0.007214 -0.020802 0.18717 -0.52747 23.78135 -0.001095 0.019511 -0.002482 0.43872 7.86806 18.93857 0.020777 0.002385 -0.023523 3.79241 4.42283 23.78135 -0.001095 0.019511 -0.002482 4.04396 2.91777 18.93857 0.020777 0.002385 -0.023523 ----------------------------------------------------------------------------------- total drift: 0.001169 -0.001061 0.001541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6071559251 eV energy without entropy= -504.5957534792 energy(sigma->0) = -504.60145470 d Force = 0.7727681E-04[ 0.104E-04, 0.144E-03] d Energy = 0.8139703E-04-0.412E-05 d Force =-0.2460858E+00[-0.242E+00,-0.250E+00] d Ewald =-0.2460846E+00-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4556642E-03 (-0.3516355E-01) number of electron 319.9999990 magnetization augmentation part 24.2872238 magnetization free energy = -0.499351783288E+03 energy without entropy= -0.499340435326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6980011E-03 (-0.7697735E-03) number of electron 319.9999990 magnetization augmentation part 24.2881472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 free energy = -0.499352481289E+03 energy without entropy= -0.499341347957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3036072E-04 (-0.1511095E-04) number of electron 319.9999990 magnetization augmentation part 24.2864363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 1.0890 1.0890 free energy = -0.499352450929E+03 energy without entropy= -0.499340689857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8394003E-04 (-0.1185201E-04) number of electron 319.9999990 magnetization augmentation part 24.2923550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.7209 1.0457 0.2612 free energy = -0.499352534869E+03 energy without entropy= -0.499342937150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9982926E-04 (-0.7051475E-05) number of electron 319.9999990 magnetization augmentation part 24.2876290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 2.2711 0.9836 0.9836 0.2551 free energy = -0.499352435039E+03 energy without entropy= -0.499341083205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1859378E-05 (-0.2575146E-05) number of electron 319.9999990 magnetization augmentation part 24.2876290 magnetization free energy = -0.499352436899E+03 energy without entropy= -0.499341143357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5412 2 -41.5412 3 -44.5290 4 -44.5290 5 -99.8736 6 -95.9877 7 -99.8736 8 -95.9875 9 -79.6670 10 -75.6747 11 -79.6670 12 -75.6750 13 -79.8905 14 -75.2770 15 -79.8905 16 -75.2765 17 -79.1997 18 -76.1290 19 -79.1997 20 -76.1290 21 -79.5530 22 -75.9192 23 -79.5530 24 -75.9189 25 -78.3586 26 -77.0429 27 -78.3586 28 -77.0429 29 -78.5709 30 -76.5083 31 -78.5709 32 -76.5083 33 -77.5100 34 -77.3336 35 -77.5100 36 -77.3336 37 -80.6142 38 -80.5746 39 -80.6142 40 -80.5746 41 -80.4817 42 -80.8327 43 -80.4817 44 -80.8327 45 -81.7253 46 -79.8064 47 -81.7253 48 -79.8064 49 -42.2899 50 -39.4730 51 -42.2899 52 -39.4730 53 -42.1028 54 -40.2486 55 -42.1028 56 -40.2486 57 -42.3390 58 -39.7353 59 -42.3390 60 -39.7353 61 -42.2533 62 -39.6908 63 -42.2533 64 -39.6907 65 -41.2383 66 -39.6097 67 -41.2383 68 -39.6097 69 -40.1478 70 -41.0746 71 -40.1478 72 -41.0746 73 -43.4226 74 -44.1160 75 -43.4226 76 -44.1160 77 -43.8924 78 -43.7684 79 -43.8924 80 -43.7684 81 -43.5287 82 -44.9341 83 -43.5287 84 -44.9341 85 -43.4089 86 -43.8513 87 -43.4089 88 -43.8513 89 -45.6031 90 -43.1907 91 -45.6031 92 -43.1907 93 -45.4801 94 -43.0890 95 -45.4801 96 -43.0890 E-fermi : -1.8082 XC(G=0): -4.3122 alpha+bet : -3.1374 Fermi energy: -1.8081865539 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3216 2.00000 2 -28.3041 2.00000 3 -26.4089 2.00000 4 -26.4018 2.00000 5 -25.6466 2.00000 6 -25.6063 2.00000 7 -25.3766 2.00000 8 -25.3509 2.00000 9 -25.2532 2.00000 10 -25.0947 2.00000 11 -24.9374 2.00000 12 -24.9293 2.00000 13 -24.4796 2.00000 14 -24.4779 2.00000 15 -24.4005 2.00000 16 -24.3799 2.00000 17 -24.1582 2.00000 18 -24.1564 2.00000 19 -24.1346 2.00000 20 -24.1244 2.00000 21 -23.9677 2.00000 22 -23.8516 2.00000 23 -23.3277 2.00000 24 -23.3133 2.00000 25 -23.1053 2.00000 26 -23.0930 2.00000 27 -22.1709 2.00000 28 -22.1680 2.00000 29 -21.8100 2.00000 30 -21.8080 2.00000 31 -21.5665 2.00000 32 -21.4827 2.00000 33 -21.1886 2.00000 34 -21.0884 2.00000 35 -20.3232 2.00000 36 -20.2788 2.00000 37 -20.2550 2.00000 38 -20.2212 2.00000 39 -20.0727 2.00000 40 -19.9873 2.00000 41 -14.6597 2.00000 42 -14.2994 2.00000 43 -14.2810 2.00000 44 -14.2265 2.00000 45 -13.6767 2.00000 46 -13.5247 2.00000 47 -13.2790 2.00000 48 -13.2146 2.00000 49 -13.1752 2.00000 50 -12.8331 2.00000 51 -12.8036 2.00000 52 -12.6808 2.00000 53 -12.5865 2.00000 54 -12.5176 2.00000 55 -11.8915 2.00000 56 -11.7252 2.00000 57 -11.5534 2.00000 58 -11.4559 2.00000 59 -11.4135 2.00000 60 -11.3282 2.00000 61 -11.2722 2.00000 62 -11.1096 2.00000 63 -11.0308 2.00000 64 -10.9928 2.00000 65 -10.8098 2.00000 66 -10.7838 2.00000 67 -10.6059 2.00000 68 -10.5969 2.00000 69 -10.4501 2.00000 70 -10.3565 2.00000 71 -10.2357 2.00000 72 -10.0831 2.00000 73 -10.0066 2.00000 74 -9.9835 2.00000 75 -9.9337 2.00000 76 -9.9210 2.00000 77 -9.8819 2.00000 78 -9.7429 2.00000 79 -9.6500 2.00000 80 -9.5937 2.00000 81 -9.5868 2.00000 82 -9.5002 2.00000 83 -9.4588 2.00000 84 -9.3890 2.00000 85 -9.1328 2.00000 86 -8.7042 2.00000 87 -8.6543 2.00000 88 -8.5200 2.00000 89 -8.4907 2.00000 90 -8.3804 2.00000 91 -8.3241 2.00000 92 -8.2895 2.00000 93 -8.2473 2.00000 94 -8.2016 2.00000 95 -8.1309 2.00000 96 -8.1170 2.00000 97 -8.0016 2.00000 98 -7.9751 2.00000 99 -7.8974 2.00000 100 -7.8239 2.00000 101 -7.7811 2.00000 102 -7.7643 2.00000 103 -7.7398 2.00000 104 -7.7209 2.00000 105 -7.6711 2.00000 106 -7.6576 2.00000 107 -7.6458 2.00000 108 -7.5729 2.00000 109 -7.5576 2.00000 110 -7.5221 2.00000 111 -7.5101 2.00000 112 -7.4432 2.00000 113 -7.4252 2.00000 114 -7.2219 2.00000 115 -7.0906 2.00000 116 -6.9353 2.00000 117 -6.7592 2.00000 118 -6.7333 2.00000 119 -6.7028 2.00000 120 -6.6570 2.00000 121 -6.6245 2.00000 122 -6.6033 2.00000 123 -6.4746 2.00000 124 -6.4139 2.00000 125 -6.2524 2.00000 126 -6.1158 2.00000 127 -6.0065 2.00000 128 -6.0048 2.00000 129 -5.9302 2.00000 130 -5.9257 2.00000 131 -5.8766 2.00000 132 -5.8059 2.00000 133 -5.3900 2.00000 134 -5.3154 2.00000 135 -5.2410 2.00000 136 -5.1932 2.00000 137 -5.0093 2.00000 138 -4.9499 2.00000 139 -4.8538 2.00000 140 -4.7153 2.00000 141 -4.5230 2.00000 142 -4.4369 2.00000 143 -4.3850 2.00000 144 -4.2734 2.00000 145 -4.2091 2.00000 146 -4.1409 2.00000 147 -3.9071 2.00000 148 -3.8804 2.00000 149 -3.7526 2.00000 150 -3.7477 2.00000 151 -3.6517 2.00000 152 -3.6413 2.00000 153 -3.4355 2.00000 154 -3.3570 2.00000 155 -2.4455 2.00000 156 -2.3752 2.00000 157 -2.1947 2.00000 158 -2.1013 2.00000 159 -1.8928 1.98332 160 -1.8606 1.86172 161 -1.7868 0.54604 162 -0.5730 0.00000 163 -0.0416 0.00000 164 -0.0399 0.00000 165 0.6352 0.00000 166 1.0231 0.00000 167 1.4670 0.00000 168 1.5818 0.00000 169 1.7630 0.00000 170 1.8685 0.00000 171 2.0411 0.00000 172 2.1718 0.00000 173 2.4467 0.00000 174 2.4724 0.00000 175 2.6637 0.00000 176 2.7039 0.00000 177 2.8198 0.00000 178 2.9022 0.00000 179 2.9599 0.00000 180 3.0636 0.00000 181 3.0809 0.00000 182 3.1849 0.00000 183 3.1947 0.00000 184 3.2989 0.00000 185 3.3534 0.00000 186 3.4750 0.00000 187 3.5298 0.00000 188 3.6246 0.00000 189 3.6707 0.00000 190 3.7914 0.00000 191 3.8213 0.00000 192 4.0091 0.00000 193 4.0363 0.00000 194 4.1573 0.00000 195 4.1795 0.00000 196 4.2439 0.00000 197 4.3267 0.00000 198 4.3546 0.00000 199 4.5074 0.00000 200 4.5947 0.00000 201 4.5974 0.00000 202 4.7228 0.00000 203 4.9284 0.00000 204 4.9379 0.00000 205 5.0028 0.00000 206 5.0866 0.00000 207 5.1298 0.00000 208 5.2384 0.00000 209 5.3233 0.00000 210 5.3420 0.00000 211 5.4132 0.00000 212 5.4222 0.00000 213 5.4680 0.00000 214 5.6232 0.00000 215 5.6262 0.00000 216 5.6664 0.00000 217 5.7189 0.00000 218 5.7195 0.00000 219 5.7838 0.00000 220 5.8761 0.00000 221 5.9041 0.00000 222 5.9365 0.00000 223 5.9843 0.00000 224 6.0508 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3150 2.00000 2 -28.3062 2.00000 3 -26.4069 2.00000 4 -26.4034 2.00000 5 -25.6370 2.00000 6 -25.6168 2.00000 7 -25.3721 2.00000 8 -25.3598 2.00000 9 -25.2155 2.00000 10 -25.1318 2.00000 11 -24.9500 2.00000 12 -24.9475 2.00000 13 -24.5343 2.00000 14 -24.5246 2.00000 15 -24.3946 2.00000 16 -24.3843 2.00000 17 -24.2121 2.00000 18 -24.2030 2.00000 19 -24.0371 2.00000 20 -24.0087 2.00000 21 -23.9253 2.00000 22 -23.8507 2.00000 23 -23.3273 2.00000 24 -23.3201 2.00000 25 -23.1008 2.00000 26 -23.0944 2.00000 27 -22.1675 2.00000 28 -22.1658 2.00000 29 -21.8355 2.00000 30 -21.8346 2.00000 31 -21.5242 2.00000 32 -21.4816 2.00000 33 -21.1589 2.00000 34 -21.1114 2.00000 35 -20.3063 2.00000 36 -20.2799 2.00000 37 -20.2615 2.00000 38 -20.2487 2.00000 39 -20.0443 2.00000 40 -20.0019 2.00000 41 -14.6397 2.00000 42 -14.4564 2.00000 43 -14.2921 2.00000 44 -14.2848 2.00000 45 -13.6713 2.00000 46 -13.5820 2.00000 47 -13.2848 2.00000 48 -13.2309 2.00000 49 -13.0020 2.00000 50 -12.9897 2.00000 51 -12.9113 2.00000 52 -12.7922 2.00000 53 -12.5182 2.00000 54 -12.3610 2.00000 55 -11.8428 2.00000 56 -11.7998 2.00000 57 -11.4807 2.00000 58 -11.4450 2.00000 59 -11.2559 2.00000 60 -11.2163 2.00000 61 -11.1621 2.00000 62 -11.0895 2.00000 63 -10.9944 2.00000 64 -10.9516 2.00000 65 -10.8013 2.00000 66 -10.7061 2.00000 67 -10.6782 2.00000 68 -10.6081 2.00000 69 -10.4890 2.00000 70 -10.4269 2.00000 71 -10.1636 2.00000 72 -10.0481 2.00000 73 -10.0125 2.00000 74 -9.9559 2.00000 75 -9.9292 2.00000 76 -9.9124 2.00000 77 -9.8169 2.00000 78 -9.7943 2.00000 79 -9.7135 2.00000 80 -9.6712 2.00000 81 -9.5498 2.00000 82 -9.4604 2.00000 83 -9.4554 2.00000 84 -9.3537 2.00000 85 -9.0941 2.00000 86 -8.8121 2.00000 87 -8.6694 2.00000 88 -8.5467 2.00000 89 -8.4879 2.00000 90 -8.4047 2.00000 91 -8.3413 2.00000 92 -8.3250 2.00000 93 -8.1964 2.00000 94 -8.1834 2.00000 95 -8.0886 2.00000 96 -8.0675 2.00000 97 -7.9736 2.00000 98 -7.9660 2.00000 99 -7.9587 2.00000 100 -7.9251 2.00000 101 -7.8623 2.00000 102 -7.8362 2.00000 103 -7.7683 2.00000 104 -7.7375 2.00000 105 -7.6935 2.00000 106 -7.6266 2.00000 107 -7.6194 2.00000 108 -7.5532 2.00000 109 -7.5451 2.00000 110 -7.5299 2.00000 111 -7.4744 2.00000 112 -7.4740 2.00000 113 -7.3833 2.00000 114 -7.3386 2.00000 115 -7.0026 2.00000 116 -6.9714 2.00000 117 -6.7586 2.00000 118 -6.7403 2.00000 119 -6.6799 2.00000 120 -6.6462 2.00000 121 -6.6396 2.00000 122 -6.6196 2.00000 123 -6.3624 2.00000 124 -6.3529 2.00000 125 -6.2236 2.00000 126 -6.1592 2.00000 127 -6.1311 2.00000 128 -6.0565 2.00000 129 -5.9307 2.00000 130 -5.9235 2.00000 131 -5.9072 2.00000 132 -5.8991 2.00000 133 -5.4218 2.00000 134 -5.3682 2.00000 135 -5.2239 2.00000 136 -5.1861 2.00000 137 -4.9885 2.00000 138 -4.9628 2.00000 139 -4.8425 2.00000 140 -4.7762 2.00000 141 -4.4954 2.00000 142 -4.4636 2.00000 143 -4.3252 2.00000 144 -4.2745 2.00000 145 -4.2184 2.00000 146 -4.2045 2.00000 147 -3.9029 2.00000 148 -3.9019 2.00000 149 -3.7410 2.00000 150 -3.7272 2.00000 151 -3.6590 2.00000 152 -3.6587 2.00000 153 -3.4067 2.00000 154 -3.3661 2.00000 155 -2.4183 2.00000 156 -2.3842 2.00000 157 -2.1677 2.00000 158 -2.1219 2.00000 159 -1.8912 1.98117 160 -1.8753 1.94245 161 -1.4450 0.00000 162 -0.6988 0.00000 163 0.0002 0.00000 164 0.2350 0.00000 165 0.4449 0.00000 166 0.9266 0.00000 167 1.1508 0.00000 168 1.5226 0.00000 169 1.6086 0.00000 170 1.8321 0.00000 171 2.1482 0.00000 172 2.3305 0.00000 173 2.4125 0.00000 174 2.5189 0.00000 175 2.6476 0.00000 176 2.7246 0.00000 177 2.8101 0.00000 178 2.9054 0.00000 179 3.1059 0.00000 180 3.1494 0.00000 181 3.2449 0.00000 182 3.3142 0.00000 183 3.3154 0.00000 184 3.3403 0.00000 185 3.3680 0.00000 186 3.4073 0.00000 187 3.5201 0.00000 188 3.6613 0.00000 189 3.7864 0.00000 190 3.8462 0.00000 191 3.8486 0.00000 192 3.9373 0.00000 193 4.0495 0.00000 194 4.1229 0.00000 195 4.1364 0.00000 196 4.3654 0.00000 197 4.4669 0.00000 198 4.4994 0.00000 199 4.5542 0.00000 200 4.6185 0.00000 201 4.6779 0.00000 202 4.7538 0.00000 203 4.8211 0.00000 204 4.8383 0.00000 205 4.8778 0.00000 206 5.0308 0.00000 207 5.0527 0.00000 208 5.1667 0.00000 209 5.1813 0.00000 210 5.3025 0.00000 211 5.4078 0.00000 212 5.4188 0.00000 213 5.4751 0.00000 214 5.5007 0.00000 215 5.5848 0.00000 216 5.5934 0.00000 217 5.6822 0.00000 218 5.8129 0.00000 219 5.8210 0.00000 220 5.8573 0.00000 221 5.9226 0.00000 222 5.9319 0.00000 223 6.0057 0.00000 224 6.0938 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3129 2.00000 2 -28.3129 2.00000 3 -26.4053 2.00000 4 -26.4053 2.00000 5 -25.6234 2.00000 6 -25.6234 2.00000 7 -25.3954 2.00000 8 -25.3954 2.00000 9 -25.1221 2.00000 10 -25.1221 2.00000 11 -24.9601 2.00000 12 -24.9601 2.00000 13 -24.4788 2.00000 14 -24.4788 2.00000 15 -24.3904 2.00000 16 -24.3902 2.00000 17 -24.1577 2.00000 18 -24.1577 2.00000 19 -24.1320 2.00000 20 -24.1320 2.00000 21 -23.9027 2.00000 22 -23.9027 2.00000 23 -23.3206 2.00000 24 -23.3206 2.00000 25 -23.0998 2.00000 26 -23.0998 2.00000 27 -22.1696 2.00000 28 -22.1696 2.00000 29 -21.8097 2.00000 30 -21.8097 2.00000 31 -21.5232 2.00000 32 -21.5232 2.00000 33 -21.1425 2.00000 34 -21.1425 2.00000 35 -20.2970 2.00000 36 -20.2967 2.00000 37 -20.2381 2.00000 38 -20.2379 2.00000 39 -20.0307 2.00000 40 -20.0306 2.00000 41 -14.5012 2.00000 42 -14.5012 2.00000 43 -14.2889 2.00000 44 -14.2889 2.00000 45 -13.4148 2.00000 46 -13.4148 2.00000 47 -13.3385 2.00000 48 -13.3385 2.00000 49 -13.0466 2.00000 50 -13.0466 2.00000 51 -12.7433 2.00000 52 -12.7433 2.00000 53 -12.6092 2.00000 54 -12.6092 2.00000 55 -11.7021 2.00000 56 -11.7021 2.00000 57 -11.5255 2.00000 58 -11.5255 2.00000 59 -11.3426 2.00000 60 -11.3426 2.00000 61 -11.2269 2.00000 62 -11.2269 2.00000 63 -10.9985 2.00000 64 -10.9985 2.00000 65 -10.7556 2.00000 66 -10.7555 2.00000 67 -10.6337 2.00000 68 -10.6337 2.00000 69 -10.5541 2.00000 70 -10.5540 2.00000 71 -10.1148 2.00000 72 -10.1148 2.00000 73 -9.9812 2.00000 74 -9.9812 2.00000 75 -9.8972 2.00000 76 -9.8972 2.00000 77 -9.6930 2.00000 78 -9.6930 2.00000 79 -9.6421 2.00000 80 -9.6421 2.00000 81 -9.5914 2.00000 82 -9.5914 2.00000 83 -9.4652 2.00000 84 -9.4652 2.00000 85 -8.9484 2.00000 86 -8.9484 2.00000 87 -8.5498 2.00000 88 -8.5498 2.00000 89 -8.4245 2.00000 90 -8.4245 2.00000 91 -8.3072 2.00000 92 -8.3072 2.00000 93 -8.2648 2.00000 94 -8.2648 2.00000 95 -8.0875 2.00000 96 -8.0875 2.00000 97 -7.9757 2.00000 98 -7.9757 2.00000 99 -7.8650 2.00000 100 -7.8650 2.00000 101 -7.8174 2.00000 102 -7.8174 2.00000 103 -7.6717 2.00000 104 -7.6717 2.00000 105 -7.6381 2.00000 106 -7.6381 2.00000 107 -7.5585 2.00000 108 -7.5585 2.00000 109 -7.5445 2.00000 110 -7.5445 2.00000 111 -7.5257 2.00000 112 -7.5256 2.00000 113 -7.3458 2.00000 114 -7.3458 2.00000 115 -7.0646 2.00000 116 -7.0645 2.00000 117 -6.8177 2.00000 118 -6.8177 2.00000 119 -6.6534 2.00000 120 -6.6534 2.00000 121 -6.6011 2.00000 122 -6.6011 2.00000 123 -6.4068 2.00000 124 -6.4067 2.00000 125 -6.1085 2.00000 126 -6.1085 2.00000 127 -6.0582 2.00000 128 -6.0582 2.00000 129 -5.9388 2.00000 130 -5.9388 2.00000 131 -5.8420 2.00000 132 -5.8420 2.00000 133 -5.3346 2.00000 134 -5.3346 2.00000 135 -5.2245 2.00000 136 -5.2245 2.00000 137 -4.9787 2.00000 138 -4.9787 2.00000 139 -4.7720 2.00000 140 -4.7719 2.00000 141 -4.4723 2.00000 142 -4.4723 2.00000 143 -4.3203 2.00000 144 -4.3203 2.00000 145 -4.2138 2.00000 146 -4.2137 2.00000 147 -3.8967 2.00000 148 -3.8966 2.00000 149 -3.7241 2.00000 150 -3.7239 2.00000 151 -3.6762 2.00000 152 -3.6761 2.00000 153 -3.3911 2.00000 154 -3.3911 2.00000 155 -2.4041 2.00000 156 -2.4039 2.00000 157 -2.1483 2.00000 158 -2.1481 2.00000 159 -1.8804 1.95901 160 -1.8802 1.95827 161 -1.3865 0.00000 162 -1.3865 0.00000 163 0.3041 0.00000 164 0.3041 0.00000 165 1.0926 0.00000 166 1.0926 0.00000 167 1.1486 0.00000 168 1.1486 0.00000 169 1.6687 0.00000 170 1.6687 0.00000 171 1.9914 0.00000 172 1.9914 0.00000 173 2.4467 0.00000 174 2.4467 0.00000 175 2.7466 0.00000 176 2.7466 0.00000 177 2.9360 0.00000 178 2.9360 0.00000 179 3.1184 0.00000 180 3.1184 0.00000 181 3.1968 0.00000 182 3.1968 0.00000 183 3.2865 0.00000 184 3.2865 0.00000 185 3.3830 0.00000 186 3.3830 0.00000 187 3.6182 0.00000 188 3.6182 0.00000 189 3.7119 0.00000 190 3.7119 0.00000 191 3.9715 0.00000 192 3.9715 0.00000 193 4.2287 0.00000 194 4.2287 0.00000 195 4.2891 0.00000 196 4.2891 0.00000 197 4.4156 0.00000 198 4.4156 0.00000 199 4.4760 0.00000 200 4.4760 0.00000 201 4.7126 0.00000 202 4.7126 0.00000 203 4.8071 0.00000 204 4.8071 0.00000 205 4.9497 0.00000 206 4.9497 0.00000 207 5.0439 0.00000 208 5.0439 0.00000 209 5.0953 0.00000 210 5.0953 0.00000 211 5.3169 0.00000 212 5.3169 0.00000 213 5.4432 0.00000 214 5.4432 0.00000 215 5.6331 0.00000 216 5.6332 0.00000 217 5.6980 0.00000 218 5.6981 0.00000 219 5.7442 0.00000 220 5.7442 0.00000 221 5.8940 0.00000 222 5.8940 0.00000 223 5.9199 0.00000 224 5.9199 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3116 2.00000 2 -28.3096 2.00000 3 -26.4056 2.00000 4 -26.4047 2.00000 5 -25.6336 2.00000 6 -25.6095 2.00000 7 -25.4033 2.00000 8 -25.3954 2.00000 9 -25.1282 2.00000 10 -25.1057 2.00000 11 -25.0130 2.00000 12 -24.9345 2.00000 13 -24.5406 2.00000 14 -24.5329 2.00000 15 -24.3899 2.00000 16 -24.3891 2.00000 17 -24.2111 2.00000 18 -24.2032 2.00000 19 -24.0383 2.00000 20 -24.0025 2.00000 21 -23.9157 2.00000 22 -23.8587 2.00000 23 -23.3245 2.00000 24 -23.3226 2.00000 25 -23.1037 2.00000 26 -23.0920 2.00000 27 -22.1668 2.00000 28 -22.1666 2.00000 29 -21.8424 2.00000 30 -21.8316 2.00000 31 -21.5166 2.00000 32 -21.4790 2.00000 33 -21.1691 2.00000 34 -21.1074 2.00000 35 -20.3072 2.00000 36 -20.2837 2.00000 37 -20.2555 2.00000 38 -20.2505 2.00000 39 -20.0472 2.00000 40 -19.9986 2.00000 41 -14.5924 2.00000 42 -14.5404 2.00000 43 -14.2939 2.00000 44 -14.2837 2.00000 45 -13.5892 2.00000 46 -13.4400 2.00000 47 -13.3159 2.00000 48 -13.2908 2.00000 49 -13.0874 2.00000 50 -13.0570 2.00000 51 -12.8839 2.00000 52 -12.8134 2.00000 53 -12.5530 2.00000 54 -12.3768 2.00000 55 -11.7212 2.00000 56 -11.6283 2.00000 57 -11.5283 2.00000 58 -11.5243 2.00000 59 -11.3244 2.00000 60 -11.2218 2.00000 61 -11.1592 2.00000 62 -11.0743 2.00000 63 -10.9815 2.00000 64 -10.9435 2.00000 65 -10.7891 2.00000 66 -10.7323 2.00000 67 -10.7179 2.00000 68 -10.6220 2.00000 69 -10.5001 2.00000 70 -10.4590 2.00000 71 -10.0859 2.00000 72 -10.0433 2.00000 73 -9.9707 2.00000 74 -9.9515 2.00000 75 -9.9305 2.00000 76 -9.9240 2.00000 77 -9.8282 2.00000 78 -9.7476 2.00000 79 -9.6991 2.00000 80 -9.6045 2.00000 81 -9.6007 2.00000 82 -9.5169 2.00000 83 -9.4397 2.00000 84 -9.3830 2.00000 85 -9.0283 2.00000 86 -9.0025 2.00000 87 -8.6548 2.00000 88 -8.5292 2.00000 89 -8.4576 2.00000 90 -8.4453 2.00000 91 -8.4006 2.00000 92 -8.2993 2.00000 93 -8.1907 2.00000 94 -8.1404 2.00000 95 -8.1345 2.00000 96 -8.0320 2.00000 97 -7.9886 2.00000 98 -7.9647 2.00000 99 -7.9473 2.00000 100 -7.9393 2.00000 101 -7.8346 2.00000 102 -7.7978 2.00000 103 -7.7180 2.00000 104 -7.7059 2.00000 105 -7.6756 2.00000 106 -7.6374 2.00000 107 -7.5854 2.00000 108 -7.5409 2.00000 109 -7.5191 2.00000 110 -7.5099 2.00000 111 -7.4845 2.00000 112 -7.4593 2.00000 113 -7.4024 2.00000 114 -7.3272 2.00000 115 -7.1143 2.00000 116 -7.0376 2.00000 117 -6.8619 2.00000 118 -6.7537 2.00000 119 -6.6621 2.00000 120 -6.6434 2.00000 121 -6.6248 2.00000 122 -6.5300 2.00000 123 -6.4303 2.00000 124 -6.2514 2.00000 125 -6.1994 2.00000 126 -6.1754 2.00000 127 -6.1228 2.00000 128 -6.1221 2.00000 129 -5.9378 2.00000 130 -5.9339 2.00000 131 -5.9042 2.00000 132 -5.8848 2.00000 133 -5.4493 2.00000 134 -5.3293 2.00000 135 -5.2062 2.00000 136 -5.1729 2.00000 137 -4.9742 2.00000 138 -4.9589 2.00000 139 -4.8436 2.00000 140 -4.8084 2.00000 141 -4.5101 2.00000 142 -4.4345 2.00000 143 -4.3479 2.00000 144 -4.2824 2.00000 145 -4.2134 2.00000 146 -4.1905 2.00000 147 -3.9090 2.00000 148 -3.8909 2.00000 149 -3.7640 2.00000 150 -3.7098 2.00000 151 -3.6831 2.00000 152 -3.6554 2.00000 153 -3.3934 2.00000 154 -3.3665 2.00000 155 -2.4376 2.00000 156 -2.3756 2.00000 157 -2.1694 2.00000 158 -2.1128 2.00000 159 -1.8846 1.96925 160 -1.8784 1.95295 161 -1.1440 0.00000 162 -1.0765 0.00000 163 -0.1221 0.00000 164 0.0495 0.00000 165 0.7744 0.00000 166 0.9944 0.00000 167 1.3523 0.00000 168 1.5829 0.00000 169 1.7956 0.00000 170 1.8918 0.00000 171 2.0246 0.00000 172 2.0750 0.00000 173 2.5133 0.00000 174 2.5300 0.00000 175 2.6012 0.00000 176 2.7506 0.00000 177 2.8062 0.00000 178 2.8528 0.00000 179 3.0213 0.00000 180 3.0585 0.00000 181 3.2049 0.00000 182 3.2414 0.00000 183 3.2911 0.00000 184 3.3445 0.00000 185 3.3893 0.00000 186 3.3936 0.00000 187 3.5939 0.00000 188 3.6134 0.00000 189 3.6920 0.00000 190 3.7377 0.00000 191 3.8479 0.00000 192 3.8525 0.00000 193 4.0893 0.00000 194 4.1952 0.00000 195 4.2980 0.00000 196 4.3068 0.00000 197 4.4284 0.00000 198 4.4862 0.00000 199 4.5687 0.00000 200 4.6006 0.00000 201 4.7036 0.00000 202 4.8211 0.00000 203 4.8415 0.00000 204 4.9409 0.00000 205 4.9806 0.00000 206 4.9843 0.00000 207 5.0400 0.00000 208 5.1435 0.00000 209 5.2546 0.00000 210 5.2933 0.00000 211 5.3812 0.00000 212 5.3911 0.00000 213 5.5054 0.00000 214 5.5085 0.00000 215 5.5643 0.00000 216 5.6203 0.00000 217 5.6586 0.00000 218 5.6894 0.00000 219 5.7673 0.00000 220 5.8278 0.00000 221 5.8426 0.00000 222 5.9102 0.00000 223 5.9701 0.00000 224 5.9830 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.008 -0.004 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.002 -0.008 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.004 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.040 0.022 -0.001 0.005 -0.004 0.009 0.013 -0.011 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.012 -0.040 0.001 0.006 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.022 -0.002 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.004 0.012 -0.011 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.004 -0.009 0.043 -0.008 0.020 -0.001 -0.012 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289292 Edisp (eV): -5.25554 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78938.48044 79150.97675-85683.95676 -313.38989 531.61946 126.86710 Hartree 83739.45708 84001.40074-78053.78457 -123.73035 249.11251 97.52482 E(xc) -1470.19008 -1470.33702 -1473.14679 -0.96236 1.52550 0.22304 Local ************************159389.44009 389.06561 -712.06741 -225.35244 n-local -843.85440 -837.20040 -853.53401 -2.36720 1.85022 0.73930 augment 206.60402 210.42385 218.94902 3.10323 -4.55340 0.17998 Kinetic 6061.11414 6102.11171 6246.55235 48.48240 -67.56366 -0.13311 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69844 -6.69884 -5.86278 0.03527 0.13233 -0.07286 ------------------------------------------------------------------------------------- Total 3.05356 -2.24050 -2.60481 0.23672 0.05557 -0.02417 in kB 2.63584 -1.93400 -2.24848 0.20434 0.04796 -0.02087 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.344E+01 -.494E+00 0.148E+03 -.263E+01 0.729E+00 -.149E+03 -.797E+00 -.239E+00 0.135E+01 0.152E-03 -.343E-03 0.727E-03 0.344E+01 -.494E+00 0.148E+03 -.263E+01 0.729E+00 -.149E+03 -.797E+00 -.239E+00 0.135E+01 0.163E-04 0.365E-03 0.768E-03 0.292E+01 -.240E+01 -.279E+03 -.314E+01 0.183E+01 0.278E+03 0.219E+00 0.564E+00 0.124E+01 -.110E-03 0.436E-04 0.701E-04 0.292E+01 -.240E+01 -.279E+03 -.314E+01 0.183E+01 0.278E+03 0.219E+00 0.564E+00 0.124E+01 -.110E-03 0.584E-04 0.755E-04 -.686E+01 -.109E+02 -.290E+03 0.549E+01 0.125E+02 0.285E+03 0.136E+01 -.158E+01 0.554E+01 0.254E-03 -.161E-04 0.415E-02 0.433E+01 0.501E+01 0.994E+03 -.578E+01 -.758E+01 -.100E+04 0.145E+01 0.255E+01 0.626E+01 0.117E-02 0.306E-03 0.143E-02 -.686E+01 -.109E+02 -.290E+03 0.549E+01 0.125E+02 0.285E+03 0.136E+01 -.158E+01 0.554E+01 0.274E-03 0.103E-03 0.427E-02 0.433E+01 0.502E+01 0.994E+03 -.578E+01 -.758E+01 -.100E+04 0.145E+01 0.255E+01 0.626E+01 0.154E-02 0.188E-03 -.336E-02 -.187E+03 0.104E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.353E+02 0.207E+02 0.882E+01 -.210E-03 0.214E-02 0.539E-02 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.323E+02 -.282E+02 0.159E+02 -.341E-02 -.197E-02 -.329E-02 -.187E+03 0.104E+03 -.199E+03 0.222E+03 -.125E+03 0.190E+03 -.353E+02 0.207E+02 0.882E+01 -.201E-03 0.210E-02 0.521E-02 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.187E+03 -.113E+04 0.323E+02 -.282E+02 0.159E+02 -.604E-02 0.247E-02 -.295E-02 -.331E+02 -.997E+02 -.834E+03 0.367E+02 0.112E+03 0.865E+03 -.362E+01 -.128E+02 -.315E+02 0.202E-02 0.316E-04 0.368E-02 -.609E+01 0.225E+03 0.127E+04 0.708E+01 -.266E+03 -.130E+04 -.991E+00 0.402E+02 0.357E+02 0.124E-02 -.751E-02 -.219E-02 -.331E+02 -.997E+02 -.834E+03 0.367E+02 0.112E+03 0.865E+03 -.362E+01 -.128E+02 -.315E+02 0.203E-02 0.103E-03 0.372E-02 -.609E+01 0.225E+03 0.127E+04 0.708E+01 -.266E+03 -.130E+04 -.991E+00 0.402E+02 0.357E+02 0.124E-02 -.293E-02 -.402E-03 0.770E+01 -.188E+03 0.745E+02 -.971E+01 0.225E+03 -.109E+03 0.201E+01 -.372E+02 0.343E+02 -.101E-03 0.279E-02 0.769E-02 0.555E+02 0.107E+03 0.494E+03 -.607E+02 -.120E+03 -.464E+03 0.514E+01 0.136E+02 -.297E+02 -.319E-03 -.213E-02 0.775E-02 0.770E+01 -.188E+03 0.745E+02 -.971E+01 0.225E+03 -.109E+03 0.201E+01 -.372E+02 0.343E+02 -.482E-04 0.313E-02 0.772E-02 0.555E+02 0.107E+03 0.494E+03 -.607E+02 -.120E+03 -.464E+03 0.514E+01 0.136E+02 -.297E+02 0.530E-03 0.513E-03 0.262E-02 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.537E+01 0.114E-02 0.835E-03 0.604E-02 -.241E+03 -.967E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.350E+02 -.188E+02 0.694E+01 0.426E-02 0.169E-02 0.748E-03 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.537E+01 0.117E-02 0.852E-03 0.623E-02 -.241E+03 -.967E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.350E+02 -.188E+02 0.694E+01 0.123E-02 -.116E-02 -.324E-03 -.175E+02 -.229E+02 0.223E+03 0.846E+01 0.244E+02 -.261E+03 0.906E+01 -.153E+01 0.385E+02 -.782E-03 -.161E-02 0.661E-02 0.224E+02 0.359E+02 0.586E+03 -.150E+02 -.469E+02 -.559E+03 -.742E+01 0.110E+02 -.264E+02 -.116E-02 -.243E-02 -.174E-02 -.175E+02 -.229E+02 0.223E+03 0.846E+01 0.244E+02 -.261E+03 0.906E+01 -.153E+01 0.385E+02 -.617E-03 -.908E-03 0.623E-02 0.224E+02 0.358E+02 0.586E+03 -.150E+02 -.469E+02 -.559E+03 -.742E+01 0.110E+02 -.264E+02 -.291E-02 0.112E-02 -.108E-02 -.338E+02 0.291E+02 0.671E+02 0.711E+02 -.386E+02 -.475E+02 -.373E+02 0.948E+01 -.196E+02 -.416E-02 0.808E-02 0.140E-02 0.524E+02 -.558E+02 0.772E+03 -.774E+02 0.662E+02 -.764E+03 0.251E+02 -.104E+02 -.808E+01 -.540E-03 -.152E-03 0.369E-02 -.338E+02 0.291E+02 0.671E+02 0.711E+02 -.386E+02 -.475E+02 -.373E+02 0.948E+01 -.196E+02 -.399E-02 0.739E-02 0.164E-02 0.524E+02 -.558E+02 0.772E+03 -.774E+02 0.662E+02 -.764E+03 0.251E+02 -.104E+02 -.808E+01 -.202E-02 -.501E-02 0.398E-02 0.490E+02 -.259E+02 0.185E+03 -.698E+02 0.404E+02 -.157E+03 0.208E+02 -.146E+02 -.284E+02 -.316E-02 -.239E-02 0.306E-02 -.539E+02 -.793E+01 0.507E+03 0.391E+02 -.698E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.128E-02 -.134E-03 0.780E-03 0.490E+02 -.259E+02 0.185E+03 -.698E+02 0.404E+02 -.157E+03 0.208E+02 -.146E+02 -.284E+02 -.316E-02 -.178E-02 0.488E-02 -.539E+02 -.793E+01 0.507E+03 0.391E+02 -.698E+01 -.482E+03 0.148E+02 0.149E+02 -.250E+02 0.160E-04 0.115E-03 -.133E-02 0.671E+01 -.265E+01 -.750E+03 -.234E+02 0.446E+01 0.777E+03 0.167E+02 -.181E+01 -.274E+02 0.262E-02 0.119E-02 0.174E-02 0.117E+02 0.616E+01 -.108E+04 -.285E+02 0.132E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 -.751E-03 -.276E-02 0.252E-03 0.671E+01 -.265E+01 -.750E+03 -.234E+02 0.446E+01 0.777E+03 0.167E+02 -.181E+01 -.274E+02 0.262E-02 0.124E-02 0.171E-02 0.117E+02 0.616E+01 -.108E+04 -.285E+02 0.132E+02 0.111E+04 0.168E+02 -.194E+02 -.274E+02 -.748E-03 -.274E-02 0.278E-03 0.609E+01 0.110E+01 -.809E+03 0.797E+01 0.127E+01 0.836E+03 -.141E+02 -.236E+01 -.278E+02 0.189E-02 -.282E-03 0.582E-03 -.298E+02 0.190E+02 -.106E+04 0.665E+02 -.118E+02 0.107E+04 -.367E+02 -.718E+01 -.102E+02 -.175E-02 0.289E-02 -.130E-02 0.609E+01 0.110E+01 -.809E+03 0.797E+01 0.127E+01 0.836E+03 -.141E+02 -.236E+01 -.278E+02 0.190E-02 -.333E-03 0.611E-03 -.298E+02 0.190E+02 -.106E+04 0.665E+02 -.118E+02 0.107E+04 -.367E+02 -.718E+01 -.102E+02 -.175E-02 0.287E-02 -.132E-02 -.170E+02 -.440E+02 -.109E+04 0.338E+02 0.539E+02 0.105E+04 -.169E+02 -.990E+01 0.369E+02 0.209E-02 0.190E-05 -.116E-02 0.721E+01 -.673E+01 -.422E+03 -.614E+01 0.187E+02 0.448E+03 -.109E+01 -.120E+02 -.257E+02 0.196E-02 0.104E-02 0.421E-02 -.170E+02 -.440E+02 -.109E+04 0.338E+02 0.539E+02 0.105E+04 -.169E+02 -.990E+01 0.369E+02 0.209E-02 -.101E-04 -.116E-02 0.721E+01 -.673E+01 -.422E+03 -.614E+01 0.187E+02 0.448E+03 -.109E+01 -.120E+02 -.257E+02 0.197E-02 0.951E-03 0.410E-02 0.142E+02 -.430E+02 -.309E+02 -.166E+02 0.484E+02 0.367E+02 0.240E+01 -.539E+01 -.578E+01 -.284E-05 -.417E-04 0.892E-03 0.255E+01 0.153E+02 0.173E+03 -.757E+00 -.183E+02 -.178E+03 -.182E+01 0.298E+01 0.478E+01 0.163E-03 -.403E-03 -.252E-03 0.142E+02 -.430E+02 -.309E+02 -.166E+02 0.484E+02 0.367E+02 0.240E+01 -.539E+01 -.578E+01 0.751E-05 0.421E-05 0.827E-03 0.255E+01 0.153E+02 0.173E+03 -.757E+00 -.183E+02 -.178E+03 -.182E+01 0.298E+01 0.478E+01 -.517E-03 0.514E-03 0.241E-03 -.462E+02 0.337E+02 -.138E+01 0.519E+02 -.387E+02 0.464E+01 -.569E+01 0.496E+01 -.323E+01 0.683E-04 -.120E-03 0.877E-03 0.381E+02 -.224E+02 0.129E+03 -.432E+02 0.274E+02 -.131E+03 0.499E+01 -.499E+01 0.190E+01 0.103E-03 -.484E-03 0.330E-03 -.462E+02 0.337E+02 -.138E+01 0.519E+02 -.387E+02 0.464E+01 -.569E+01 0.496E+01 -.323E+01 0.966E-04 -.728E-05 0.849E-03 0.381E+02 -.224E+02 0.129E+03 -.432E+02 0.274E+02 -.131E+03 0.499E+01 -.499E+01 0.190E+01 -.109E-03 0.231E-03 -.546E-04 0.514E+02 0.506E+02 0.553E+02 -.570E+02 -.559E+02 -.584E+02 0.557E+01 0.532E+01 0.311E+01 -.474E-03 0.221E-03 0.456E-03 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.659E+00 0.926E-04 0.163E-03 0.127E-03 0.514E+02 0.506E+02 0.553E+02 -.570E+02 -.559E+02 -.584E+02 0.557E+01 0.532E+01 0.311E+01 -.444E-03 0.652E-04 0.469E-03 -.362E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.659E+00 -.319E-03 -.514E-03 0.524E-03 0.344E+02 -.614E+02 0.193E+02 -.378E+02 0.688E+02 -.197E+02 0.343E+01 -.742E+01 0.413E+00 -.115E-03 0.122E-03 0.577E-03 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.320E+02 -.197E+03 -.821E+00 0.582E+01 0.455E+01 0.234E-03 0.463E-03 0.123E-03 0.344E+02 -.614E+02 0.193E+02 -.378E+02 0.688E+02 -.197E+02 0.343E+01 -.742E+01 0.413E+00 -.884E-04 0.338E-04 0.696E-03 -.113E+02 0.262E+02 0.192E+03 0.121E+02 -.320E+02 -.197E+03 -.821E+00 0.582E+01 0.455E+01 -.155E-03 -.829E-03 0.561E-04 -.679E+02 -.888E+01 0.651E+02 0.755E+02 0.894E+01 -.673E+02 -.758E+01 -.649E-01 0.222E+01 0.316E-04 -.156E-03 0.351E-03 -.199E+01 -.279E+01 0.159E+03 -.960E+00 0.330E+01 -.163E+03 0.296E+01 -.513E+00 0.457E+01 0.276E-03 0.512E-04 0.201E-03 -.679E+02 -.888E+01 0.651E+02 0.755E+02 0.894E+01 -.673E+02 -.758E+01 -.649E-01 0.222E+01 0.105E-03 -.253E-04 0.696E-03 -.199E+01 -.279E+01 0.159E+03 -.960E+00 0.330E+01 -.163E+03 0.296E+01 -.513E+00 0.457E+01 -.370E-03 0.911E-04 -.573E-03 0.305E+02 0.323E+02 0.827E+02 -.329E+02 -.367E+02 -.867E+02 0.240E+01 0.434E+01 0.398E+01 0.542E-04 0.917E-04 0.528E-03 -.607E+02 -.378E+02 0.109E+03 0.675E+02 0.420E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.167E-03 0.195E-03 0.248E-03 0.305E+02 0.323E+02 0.827E+02 -.329E+02 -.367E+02 -.867E+02 0.240E+01 0.434E+01 0.398E+01 0.274E-05 0.729E-04 0.103E-02 -.607E+02 -.378E+02 0.109E+03 0.675E+02 0.420E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.125E-03 0.779E-04 0.927E-05 0.548E+01 -.161E+02 -.443E+02 -.679E+01 0.200E+02 0.390E+02 0.135E+01 -.390E+01 0.533E+01 0.270E-04 0.122E-03 0.429E-03 0.153E+02 0.672E+02 -.154E+03 -.160E+02 -.748E+02 0.152E+03 0.722E+00 0.753E+01 0.191E+01 0.991E-05 -.160E-03 -.386E-04 0.548E+01 -.161E+02 -.443E+02 -.679E+01 0.200E+02 0.390E+02 0.135E+01 -.390E+01 0.533E+01 0.275E-04 0.133E-03 0.415E-03 0.153E+02 0.672E+02 -.154E+03 -.160E+02 -.748E+02 0.152E+03 0.722E+00 0.753E+01 0.191E+01 0.102E-04 -.160E-03 -.325E-04 -.491E+02 0.145E+02 -.979E+02 0.552E+02 -.184E+02 0.962E+02 -.606E+01 0.387E+01 0.163E+01 0.846E-04 0.813E-04 0.293E-03 -.482E+02 -.151E+02 -.141E+03 0.539E+02 0.172E+02 0.137E+03 -.577E+01 -.209E+01 0.366E+01 0.201E-03 -.817E-04 -.896E-04 -.491E+02 0.145E+02 -.979E+02 0.552E+02 -.184E+02 0.962E+02 -.606E+01 0.387E+01 0.163E+01 0.856E-04 0.934E-04 0.290E-03 -.482E+02 -.151E+02 -.141E+03 0.539E+02 0.172E+02 0.137E+03 -.577E+01 -.209E+01 0.366E+01 0.201E-03 -.775E-04 -.835E-04 0.416E+02 0.186E+02 -.111E+03 -.472E+02 -.225E+02 0.109E+03 0.551E+01 0.394E+01 0.152E+01 0.465E-04 -.153E-04 0.267E-03 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.209E+03 0.737E+01 -.311E+01 -.246E+01 0.700E-05 0.129E-03 -.277E-03 0.416E+02 0.186E+02 -.111E+03 -.472E+02 -.225E+02 0.109E+03 0.551E+01 0.394E+01 0.152E+01 0.463E-04 -.267E-04 0.269E-03 0.722E+02 -.291E+02 -.207E+03 -.796E+02 0.322E+02 0.209E+03 0.737E+01 -.311E+01 -.246E+01 0.760E-05 0.126E-03 -.280E-03 -.366E+01 -.174E+02 -.510E+02 0.476E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.545E+01 0.497E-04 -.176E-04 0.511E-03 0.516E+01 0.492E+02 -.130E+03 -.680E+01 -.552E+02 0.126E+03 0.162E+01 0.594E+01 0.391E+01 -.137E-03 -.104E-03 -.251E-03 -.366E+01 -.174E+02 -.510E+02 0.476E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.545E+01 0.512E-04 -.275E-04 0.524E-03 0.516E+01 0.492E+02 -.130E+03 -.680E+01 -.552E+02 0.126E+03 0.162E+01 0.594E+01 0.391E+01 -.137E-03 -.102E-03 -.256E-03 0.640E+02 -.436E+02 -.221E+03 -.704E+02 0.478E+02 0.225E+03 0.634E+01 -.419E+01 -.361E+01 -.827E-04 0.523E-04 -.280E-03 0.384E+02 0.666E+01 -.645E+01 -.450E+02 -.779E+01 0.215E+01 0.660E+01 0.112E+01 0.426E+01 -.166E-03 -.247E-04 0.634E-03 0.640E+02 -.436E+02 -.221E+03 -.704E+02 0.478E+02 0.225E+03 0.634E+01 -.419E+01 -.361E+01 -.823E-04 0.512E-04 -.279E-03 0.384E+02 0.666E+01 -.645E+01 -.450E+02 -.779E+01 0.215E+01 0.660E+01 0.112E+01 0.426E+01 -.162E-03 -.432E-04 0.607E-03 -.328E+02 0.511E+02 -.239E+03 0.361E+02 -.568E+02 0.245E+03 -.327E+01 0.564E+01 -.531E+01 0.946E-04 -.113E-04 -.403E-03 -.319E+02 0.215E+02 -.107E+02 0.382E+02 -.241E+02 0.685E+01 -.626E+01 0.260E+01 0.379E+01 0.143E-03 -.216E-04 0.667E-03 -.328E+02 0.511E+02 -.239E+03 0.361E+02 -.568E+02 0.245E+03 -.327E+01 0.564E+01 -.531E+01 0.945E-04 -.104E-04 -.403E-03 -.319E+02 0.215E+02 -.107E+02 0.382E+02 -.241E+02 0.685E+01 -.626E+01 0.260E+01 0.379E+01 0.143E-03 -.675E-05 0.699E-03 ----------------------------------------------------------------------------------------------- 0.212E+02 0.528E+02 0.106E+03 -.519E-12 0.149E-12 -.574E-11 -.212E+02 -.528E+02 -.106E+03 -.182E-02 0.768E-02 0.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15376 -0.10482 15.12588 0.037997 0.000643 -0.020678 3.45148 4.84547 15.12588 0.037997 0.000643 -0.020678 6.92392 9.12145 21.19158 -0.005363 -0.022515 -0.003850 3.31869 4.17115 21.19158 -0.005363 -0.022515 -0.003850 3.17017 8.15337 18.89982 0.001380 0.012070 -0.017990 3.83354 1.61196 12.60801 0.006433 -0.011314 0.027220 6.77540 3.20307 18.89982 0.001380 0.012070 -0.017990 0.22830 6.56226 12.60801 0.006433 -0.011314 0.027220 0.81928 2.40694 18.72584 -0.010202 0.002130 -0.001197 6.36944 7.55459 12.37098 -0.008490 0.008052 -0.005208 4.42451 7.35723 18.72584 -0.010202 0.002130 -0.001197 2.76421 2.60429 12.37098 -0.008490 0.008052 -0.005208 3.24093 8.79876 20.31425 0.018509 -0.014021 0.005291 3.85982 0.51480 11.67367 0.004909 0.000595 0.004757 6.84617 3.84846 20.31425 0.018509 -0.014021 0.005291 0.25459 5.46510 11.67367 0.004909 0.000595 0.004757 3.04899 9.20999 17.92356 0.006587 0.010639 -0.014330 3.60452 1.02178 14.05180 0.010891 -0.006006 -0.007513 6.65422 4.25969 17.92356 0.006587 0.010639 -0.014330 -0.00072 5.97208 14.05180 0.010891 -0.006006 -0.007513 2.01961 7.21356 18.91249 -0.004184 -0.000986 0.019870 5.16289 2.33093 12.69991 0.015678 -0.000090 -0.014872 5.62485 2.26327 18.91249 -0.004184 -0.000986 0.019870 1.55765 7.28123 12.69991 0.015678 -0.000090 -0.014872 1.25103 0.74596 16.43453 -0.007559 -0.001382 -0.008211 5.38646 8.87961 14.30107 0.003475 0.011020 -0.026191 4.85626 5.69625 16.43453 -0.007559 -0.001382 -0.008211 1.78123 3.92932 14.30107 0.003475 0.011020 -0.026191 2.01843 5.04509 16.79279 -0.000242 0.002740 -0.023407 4.86551 4.73490 13.75106 -0.026409 -0.005216 0.023842 5.62366 0.09479 16.79279 -0.000242 0.002740 -0.023407 1.26027 9.68519 13.75106 -0.026409 -0.005216 0.023842 0.52474 7.80462 15.84333 0.001540 -0.009654 0.024075 6.62581 1.92686 14.71770 -0.009792 0.017267 -0.025265 4.12998 2.85432 15.84333 0.001540 -0.009654 0.024075 3.02058 6.87715 14.71770 -0.009792 0.017267 -0.025265 1.18311 0.62744 20.58348 0.011224 -0.018641 -0.008670 1.31002 7.94160 21.91428 0.007210 -0.010387 0.024032 4.78834 5.57773 20.58348 0.011224 -0.018641 -0.008670 4.91525 2.99130 21.91428 0.007210 -0.010387 0.024032 1.70655 5.41328 20.77850 0.005503 0.006088 0.000399 2.00898 2.75131 22.07200 -0.003890 0.009365 -0.002989 5.31178 0.46298 20.77850 0.005503 0.006088 0.000399 5.61422 7.70161 22.07200 -0.003890 0.009365 -0.002989 3.43583 5.06887 23.14510 -0.000275 -0.003869 0.002113 3.25004 3.25170 19.42554 -0.018765 -0.000893 0.021551 7.04106 0.11858 23.14510 -0.000275 -0.003869 0.002113 6.85528 8.20199 19.42554 -0.018765 -0.000893 0.021551 0.97730 1.36796 17.13442 0.006994 -0.009320 -0.013226 5.71096 8.36209 13.46177 -0.012586 -0.001185 0.009302 4.58253 6.31826 17.13442 0.006994 -0.009320 -0.013226 2.10573 3.41179 13.46177 -0.012586 -0.001185 0.009302 1.92270 0.16349 16.84264 -0.001687 0.008151 0.011158 4.70904 9.56769 14.02991 0.000614 -0.012160 0.002660 5.52794 5.11378 16.84264 -0.001687 0.008151 0.011158 1.10381 4.61739 14.02991 0.000614 -0.012160 0.002660 1.34850 4.43561 16.42421 -0.027678 0.011590 0.009562 5.73902 5.21676 13.83713 -0.023283 -0.022872 -0.010481 4.95373 9.38591 16.42421 -0.027678 0.011590 0.009562 2.13378 0.26646 13.83713 -0.023283 -0.022872 -0.010481 1.58986 5.92541 16.73222 -0.001230 -0.001790 0.005511 4.99119 3.94615 13.15133 -0.001509 0.014027 0.017682 5.19510 0.97512 16.73222 -0.001230 -0.001790 0.005511 1.38595 8.89645 13.15133 -0.001509 0.014027 0.017682 1.47226 7.80851 15.56170 -0.009125 0.011650 -0.020234 6.05745 2.03986 13.84245 -0.000279 -0.010485 0.006205 5.07749 2.85821 15.56170 -0.009125 0.011650 -0.020234 2.45221 6.99016 13.84245 -0.000279 -0.010485 0.006205 0.16052 7.10290 15.18296 0.022736 -0.004913 -0.008414 0.23867 2.43737 14.54881 0.001914 -0.008108 0.008323 3.76576 2.15261 15.18296 0.022736 -0.004913 -0.008414 3.84390 7.38766 14.54881 0.001914 -0.008108 0.008323 0.98822 1.21419 19.77632 0.031981 0.024518 0.005972 1.22590 6.98832 21.66006 -0.009652 -0.017257 0.018287 4.59345 6.16448 19.77632 0.031981 0.024518 0.005972 4.83114 2.03802 21.66006 -0.009652 -0.017257 0.018287 2.00213 0.10180 20.35144 0.015856 0.001883 -0.006154 2.11847 8.22436 21.38608 -0.006282 -0.017608 0.014619 5.60736 5.05210 20.35144 0.015856 0.001883 -0.006154 5.72370 3.27406 21.38608 -0.006282 -0.017608 0.014619 0.90646 4.84182 20.54388 0.006609 0.012407 0.009231 1.14676 3.10500 22.34874 -0.023858 0.013009 -0.019435 4.51169 -0.10847 20.54388 0.006609 0.012407 0.009231 4.75200 8.05529 22.34874 -0.023858 0.013009 -0.019435 1.86623 6.00875 19.97295 -0.003332 0.013676 -0.009756 1.76637 1.94149 21.53085 -0.010905 -0.010979 0.021663 5.47146 1.05845 19.97295 -0.003332 0.013676 -0.009756 5.37161 6.89178 21.53085 -0.010905 -0.010979 0.021663 2.70236 5.53385 23.58288 -0.007597 -0.000338 -0.012488 2.43422 3.10536 18.89091 0.004607 0.010651 -0.007443 6.30759 0.58355 23.58288 -0.007597 -0.000338 -0.012488 6.03945 8.05565 18.89091 0.004607 0.010651 -0.007443 0.18608 -0.52756 23.78155 0.005259 0.008891 0.006467 0.43905 7.86734 18.93814 0.006267 0.010925 -0.011788 3.79131 4.42274 23.78155 0.005259 0.008891 0.006467 4.04429 2.91704 18.93814 0.006267 0.010925 -0.011788 ----------------------------------------------------------------------------------- total drift: 0.000741 -0.002728 -0.001834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6079780371 eV energy without entropy= -504.5966844950 energy(sigma->0) = -504.60233127 d Force = 0.8124942E-03[ 0.654E-03, 0.971E-03] d Energy = 0.8221120E-03-0.962E-05 d Force = 0.1347937E+01[ 0.135E+01, 0.134E+01] d Ewald = 0.1347937E+01-0.193E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000822 1 .order -0.000812 -0.000971 -0.000654 (g-gl).g = 0.348E-02 g.g = 0.389E-02 gl.gl = 0.705E-02 g(Force) = 0.389E-02 g(Stress)= 0.000E+00 ortho = 0.881E-04 gamma = 0.49412 trial = 0.24715 opt step = 0.75659 (harmonic = 0.75659) maximal distance =0.00544327 next E = -504.608642 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3301917E-02 (-0.1493678E+00) number of electron 319.9999992 magnetization augmentation part 24.2851967 magnetization free energy = -0.499349133122E+03 energy without entropy= -0.499337906593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2955506E-02 (-0.3265262E-02) number of electron 319.9999992 magnetization augmentation part 24.2874091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.499352088629E+03 energy without entropy= -0.499341375197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1178948E-03 (-0.6910745E-04) number of electron 319.9999992 magnetization augmentation part 24.2832622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 1.0397 1.0397 free energy = -0.499351970734E+03 energy without entropy= -0.499339783811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3170087E-03 (-0.7443467E-04) number of electron 319.9999992 magnetization augmentation part 24.2949416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 1.7193 1.0479 0.2733 free energy = -0.499352287743E+03 energy without entropy= -0.499344496500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3892954E-03 (-0.3050214E-04) number of electron 319.9999992 magnetization augmentation part 24.2863445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 2.0974 0.8802 0.8802 0.2765 free energy = -0.499351898447E+03 energy without entropy= -0.499340826941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2181229E-04 (-0.6691044E-04) number of electron 319.9999992 magnetization augmentation part 24.2867944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 2.3552 0.9994 0.9994 0.2783 0.3190 free energy = -0.499351920259E+03 energy without entropy= -0.499340963501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2461759E-04 (-0.2234424E-04) number of electron 319.9999992 magnetization augmentation part 24.2862623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 2.4740 1.0210 1.0210 0.6279 0.2738 0.3231 free energy = -0.499351895642E+03 energy without entropy= -0.499340715127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2639354E-07 (-0.6086415E-06) number of electron 319.9999992 magnetization augmentation part 24.2862623 magnetization free energy = -0.499351895615E+03 energy without entropy= -0.499340741196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5419 2 -41.5419 3 -44.5312 4 -44.5312 5 -99.8781 6 -95.9864 7 -99.8781 8 -95.9867 9 -79.6728 10 -75.6696 11 -79.6728 12 -75.6694 13 -79.8971 14 -75.2791 15 -79.8971 16 -75.2793 17 -79.2007 18 -76.1298 19 -79.2007 20 -76.1298 21 -79.5592 22 -75.9135 23 -79.5592 24 -75.9136 25 -78.3575 26 -77.0432 27 -78.3575 28 -77.0431 29 -78.5700 30 -76.5106 31 -78.5700 32 -76.5106 33 -77.5087 34 -77.3320 35 -77.5087 36 -77.3320 37 -80.6182 38 -80.5756 39 -80.6182 40 -80.5756 41 -80.4893 42 -80.8340 43 -80.4893 44 -80.8340 45 -81.7251 46 -79.8068 47 -81.7251 48 -79.8068 49 -42.2883 50 -39.4690 51 -42.2883 52 -39.4691 53 -42.1001 54 -40.2642 55 -42.1001 56 -40.2642 57 -42.3413 58 -39.7376 59 -42.3413 60 -39.7376 61 -42.2621 62 -39.6862 63 -42.2622 64 -39.6862 65 -41.2244 66 -39.6103 67 -41.2244 68 -39.6103 69 -40.1449 70 -41.0696 71 -40.1449 72 -41.0696 73 -43.4314 74 -44.1181 75 -43.4314 76 -44.1181 77 -43.8946 78 -43.7635 79 -43.8946 80 -43.7635 81 -43.5463 82 -44.9269 83 -43.5463 84 -44.9269 85 -43.4153 86 -43.8607 87 -43.4153 88 -43.8607 89 -45.6030 90 -43.1797 91 -45.6030 92 -43.1797 93 -45.4883 94 -43.0795 95 -45.4883 96 -43.0795 E-fermi : -1.8068 XC(G=0): -4.3141 alpha+bet : -3.1374 Fermi energy: -1.8068085629 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3288 2.00000 2 -28.3113 2.00000 3 -26.4123 2.00000 4 -26.4052 2.00000 5 -25.6497 2.00000 6 -25.6095 2.00000 7 -25.3770 2.00000 8 -25.3528 2.00000 9 -25.2610 2.00000 10 -25.0985 2.00000 11 -24.9426 2.00000 12 -24.9360 2.00000 13 -24.4749 2.00000 14 -24.4745 2.00000 15 -24.3918 2.00000 16 -24.3711 2.00000 17 -24.1649 2.00000 18 -24.1568 2.00000 19 -24.1365 2.00000 20 -24.1319 2.00000 21 -23.9740 2.00000 22 -23.8589 2.00000 23 -23.3317 2.00000 24 -23.3175 2.00000 25 -23.1033 2.00000 26 -23.0908 2.00000 27 -22.1650 2.00000 28 -22.1618 2.00000 29 -21.8079 2.00000 30 -21.8059 2.00000 31 -21.5697 2.00000 32 -21.4862 2.00000 33 -21.1888 2.00000 34 -21.0890 2.00000 35 -20.3179 2.00000 36 -20.2768 2.00000 37 -20.2451 2.00000 38 -20.2113 2.00000 39 -20.0726 2.00000 40 -19.9849 2.00000 41 -14.6649 2.00000 42 -14.2999 2.00000 43 -14.2812 2.00000 44 -14.2300 2.00000 45 -13.6830 2.00000 46 -13.5322 2.00000 47 -13.2756 2.00000 48 -13.2144 2.00000 49 -13.1807 2.00000 50 -12.8318 2.00000 51 -12.8019 2.00000 52 -12.6773 2.00000 53 -12.5835 2.00000 54 -12.5235 2.00000 55 -11.8956 2.00000 56 -11.7279 2.00000 57 -11.5558 2.00000 58 -11.4582 2.00000 59 -11.4184 2.00000 60 -11.3293 2.00000 61 -11.2720 2.00000 62 -11.1119 2.00000 63 -11.0339 2.00000 64 -10.9967 2.00000 65 -10.8111 2.00000 66 -10.7879 2.00000 67 -10.6066 2.00000 68 -10.5993 2.00000 69 -10.4534 2.00000 70 -10.3596 2.00000 71 -10.2414 2.00000 72 -10.0870 2.00000 73 -10.0055 2.00000 74 -9.9857 2.00000 75 -9.9312 2.00000 76 -9.9225 2.00000 77 -9.8849 2.00000 78 -9.7420 2.00000 79 -9.6501 2.00000 80 -9.5975 2.00000 81 -9.5902 2.00000 82 -9.4970 2.00000 83 -9.4643 2.00000 84 -9.3845 2.00000 85 -9.1309 2.00000 86 -8.7093 2.00000 87 -8.6550 2.00000 88 -8.5233 2.00000 89 -8.4919 2.00000 90 -8.3818 2.00000 91 -8.3270 2.00000 92 -8.2916 2.00000 93 -8.2512 2.00000 94 -8.2048 2.00000 95 -8.1301 2.00000 96 -8.1163 2.00000 97 -8.0046 2.00000 98 -7.9757 2.00000 99 -7.9002 2.00000 100 -7.8269 2.00000 101 -7.7834 2.00000 102 -7.7667 2.00000 103 -7.7432 2.00000 104 -7.7226 2.00000 105 -7.6747 2.00000 106 -7.6613 2.00000 107 -7.6504 2.00000 108 -7.5756 2.00000 109 -7.5610 2.00000 110 -7.5263 2.00000 111 -7.5140 2.00000 112 -7.4423 2.00000 113 -7.4251 2.00000 114 -7.2216 2.00000 115 -7.0903 2.00000 116 -6.9349 2.00000 117 -6.7578 2.00000 118 -6.7335 2.00000 119 -6.7024 2.00000 120 -6.6583 2.00000 121 -6.6252 2.00000 122 -6.6046 2.00000 123 -6.4767 2.00000 124 -6.4138 2.00000 125 -6.2515 2.00000 126 -6.1198 2.00000 127 -6.0114 2.00000 128 -6.0062 2.00000 129 -5.9335 2.00000 130 -5.9288 2.00000 131 -5.8791 2.00000 132 -5.8094 2.00000 133 -5.3890 2.00000 134 -5.3135 2.00000 135 -5.2403 2.00000 136 -5.1923 2.00000 137 -5.0084 2.00000 138 -4.9491 2.00000 139 -4.8529 2.00000 140 -4.7146 2.00000 141 -4.5217 2.00000 142 -4.4356 2.00000 143 -4.3821 2.00000 144 -4.2709 2.00000 145 -4.2067 2.00000 146 -4.1379 2.00000 147 -3.9042 2.00000 148 -3.8778 2.00000 149 -3.7496 2.00000 150 -3.7440 2.00000 151 -3.6477 2.00000 152 -3.6394 2.00000 153 -3.4368 2.00000 154 -3.3578 2.00000 155 -2.4421 2.00000 156 -2.3721 2.00000 157 -2.1964 2.00000 158 -2.1020 2.00000 159 -1.8916 1.98350 160 -1.8596 1.86427 161 -1.7850 0.53666 162 -0.5710 0.00000 163 -0.0423 0.00000 164 -0.0378 0.00000 165 0.6365 0.00000 166 1.0226 0.00000 167 1.4687 0.00000 168 1.5831 0.00000 169 1.7635 0.00000 170 1.8719 0.00000 171 2.0402 0.00000 172 2.1701 0.00000 173 2.4464 0.00000 174 2.4700 0.00000 175 2.6610 0.00000 176 2.7047 0.00000 177 2.8198 0.00000 178 2.9030 0.00000 179 2.9583 0.00000 180 3.0627 0.00000 181 3.0793 0.00000 182 3.1839 0.00000 183 3.1921 0.00000 184 3.2946 0.00000 185 3.3512 0.00000 186 3.4722 0.00000 187 3.5288 0.00000 188 3.6227 0.00000 189 3.6717 0.00000 190 3.7869 0.00000 191 3.8229 0.00000 192 4.0082 0.00000 193 4.0326 0.00000 194 4.1567 0.00000 195 4.1766 0.00000 196 4.2434 0.00000 197 4.3276 0.00000 198 4.3490 0.00000 199 4.5027 0.00000 200 4.5898 0.00000 201 4.5973 0.00000 202 4.7200 0.00000 203 4.9290 0.00000 204 4.9375 0.00000 205 5.0050 0.00000 206 5.0838 0.00000 207 5.1307 0.00000 208 5.2375 0.00000 209 5.3155 0.00000 210 5.3418 0.00000 211 5.4089 0.00000 212 5.4212 0.00000 213 5.4651 0.00000 214 5.6223 0.00000 215 5.6232 0.00000 216 5.6626 0.00000 217 5.7161 0.00000 218 5.7170 0.00000 219 5.7827 0.00000 220 5.8729 0.00000 221 5.9057 0.00000 222 5.9349 0.00000 223 5.9825 0.00000 224 6.0492 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3222 2.00000 2 -28.3135 2.00000 3 -26.4103 2.00000 4 -26.4068 2.00000 5 -25.6400 2.00000 6 -25.6199 2.00000 7 -25.3732 2.00000 8 -25.3616 2.00000 9 -25.2222 2.00000 10 -25.1366 2.00000 11 -24.9551 2.00000 12 -24.9535 2.00000 13 -24.5322 2.00000 14 -24.5218 2.00000 15 -24.3859 2.00000 16 -24.3755 2.00000 17 -24.2153 2.00000 18 -24.2057 2.00000 19 -24.0415 2.00000 20 -24.0125 2.00000 21 -23.9318 2.00000 22 -23.8573 2.00000 23 -23.3313 2.00000 24 -23.3242 2.00000 25 -23.0988 2.00000 26 -23.0923 2.00000 27 -22.1615 2.00000 28 -22.1596 2.00000 29 -21.8338 2.00000 30 -21.8327 2.00000 31 -21.5274 2.00000 32 -21.4849 2.00000 33 -21.1592 2.00000 34 -21.1120 2.00000 35 -20.2999 2.00000 36 -20.2765 2.00000 37 -20.2541 2.00000 38 -20.2398 2.00000 39 -20.0430 2.00000 40 -19.9997 2.00000 41 -14.6445 2.00000 42 -14.4604 2.00000 43 -14.2924 2.00000 44 -14.2850 2.00000 45 -13.6775 2.00000 46 -13.5888 2.00000 47 -13.2813 2.00000 48 -13.2276 2.00000 49 -13.0084 2.00000 50 -12.9909 2.00000 51 -12.9123 2.00000 52 -12.7940 2.00000 53 -12.5161 2.00000 54 -12.3619 2.00000 55 -11.8463 2.00000 56 -11.8031 2.00000 57 -11.4810 2.00000 58 -11.4454 2.00000 59 -11.2584 2.00000 60 -11.2172 2.00000 61 -11.1641 2.00000 62 -11.0916 2.00000 63 -10.9981 2.00000 64 -10.9566 2.00000 65 -10.8020 2.00000 66 -10.7065 2.00000 67 -10.6820 2.00000 68 -10.6103 2.00000 69 -10.4929 2.00000 70 -10.4294 2.00000 71 -10.1675 2.00000 72 -10.0502 2.00000 73 -10.0158 2.00000 74 -9.9548 2.00000 75 -9.9266 2.00000 76 -9.9151 2.00000 77 -9.8204 2.00000 78 -9.7990 2.00000 79 -9.7128 2.00000 80 -9.6709 2.00000 81 -9.5530 2.00000 82 -9.4640 2.00000 83 -9.4525 2.00000 84 -9.3508 2.00000 85 -9.0920 2.00000 86 -8.8119 2.00000 87 -8.6744 2.00000 88 -8.5507 2.00000 89 -8.4895 2.00000 90 -8.4066 2.00000 91 -8.3429 2.00000 92 -8.3276 2.00000 93 -8.1979 2.00000 94 -8.1855 2.00000 95 -8.0885 2.00000 96 -8.0669 2.00000 97 -7.9769 2.00000 98 -7.9697 2.00000 99 -7.9619 2.00000 100 -7.9284 2.00000 101 -7.8663 2.00000 102 -7.8412 2.00000 103 -7.7706 2.00000 104 -7.7403 2.00000 105 -7.6931 2.00000 106 -7.6306 2.00000 107 -7.6225 2.00000 108 -7.5559 2.00000 109 -7.5477 2.00000 110 -7.5301 2.00000 111 -7.4782 2.00000 112 -7.4770 2.00000 113 -7.3833 2.00000 114 -7.3396 2.00000 115 -7.0022 2.00000 116 -6.9714 2.00000 117 -6.7577 2.00000 118 -6.7403 2.00000 119 -6.6799 2.00000 120 -6.6466 2.00000 121 -6.6404 2.00000 122 -6.6203 2.00000 123 -6.3623 2.00000 124 -6.3544 2.00000 125 -6.2238 2.00000 126 -6.1636 2.00000 127 -6.1361 2.00000 128 -6.0583 2.00000 129 -5.9344 2.00000 130 -5.9270 2.00000 131 -5.9100 2.00000 132 -5.9022 2.00000 133 -5.4202 2.00000 134 -5.3663 2.00000 135 -5.2235 2.00000 136 -5.1857 2.00000 137 -4.9872 2.00000 138 -4.9614 2.00000 139 -4.8416 2.00000 140 -4.7752 2.00000 141 -4.4944 2.00000 142 -4.4625 2.00000 143 -4.3220 2.00000 144 -4.2718 2.00000 145 -4.2159 2.00000 146 -4.2018 2.00000 147 -3.9003 2.00000 148 -3.8991 2.00000 149 -3.7380 2.00000 150 -3.7237 2.00000 151 -3.6569 2.00000 152 -3.6553 2.00000 153 -3.4078 2.00000 154 -3.3670 2.00000 155 -2.4149 2.00000 156 -2.3810 2.00000 157 -2.1692 2.00000 158 -2.1229 2.00000 159 -1.8901 1.98146 160 -1.8743 1.94360 161 -1.4428 0.00000 162 -0.6965 0.00000 163 0.0025 0.00000 164 0.2349 0.00000 165 0.4471 0.00000 166 0.9284 0.00000 167 1.1530 0.00000 168 1.5234 0.00000 169 1.6102 0.00000 170 1.8305 0.00000 171 2.1471 0.00000 172 2.3293 0.00000 173 2.4123 0.00000 174 2.5163 0.00000 175 2.6458 0.00000 176 2.7232 0.00000 177 2.8078 0.00000 178 2.9044 0.00000 179 3.1056 0.00000 180 3.1470 0.00000 181 3.2448 0.00000 182 3.3128 0.00000 183 3.3137 0.00000 184 3.3370 0.00000 185 3.3649 0.00000 186 3.4069 0.00000 187 3.5145 0.00000 188 3.6608 0.00000 189 3.7840 0.00000 190 3.8431 0.00000 191 3.8476 0.00000 192 3.9350 0.00000 193 4.0484 0.00000 194 4.1224 0.00000 195 4.1319 0.00000 196 4.3637 0.00000 197 4.4637 0.00000 198 4.4996 0.00000 199 4.5513 0.00000 200 4.6197 0.00000 201 4.6730 0.00000 202 4.7522 0.00000 203 4.8210 0.00000 204 4.8399 0.00000 205 4.8731 0.00000 206 5.0276 0.00000 207 5.0505 0.00000 208 5.1648 0.00000 209 5.1768 0.00000 210 5.3012 0.00000 211 5.4060 0.00000 212 5.4162 0.00000 213 5.4712 0.00000 214 5.4995 0.00000 215 5.5828 0.00000 216 5.5875 0.00000 217 5.6807 0.00000 218 5.8108 0.00000 219 5.8204 0.00000 220 5.8576 0.00000 221 5.9221 0.00000 222 5.9273 0.00000 223 6.0020 0.00000 224 6.0915 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3201 2.00000 2 -28.3201 2.00000 3 -26.4087 2.00000 4 -26.4087 2.00000 5 -25.6265 2.00000 6 -25.6265 2.00000 7 -25.3977 2.00000 8 -25.3977 2.00000 9 -25.1264 2.00000 10 -25.1264 2.00000 11 -24.9665 2.00000 12 -24.9665 2.00000 13 -24.4746 2.00000 14 -24.4746 2.00000 15 -24.3815 2.00000 16 -24.3814 2.00000 17 -24.1605 2.00000 18 -24.1605 2.00000 19 -24.1373 2.00000 20 -24.1373 2.00000 21 -23.9096 2.00000 22 -23.9096 2.00000 23 -23.3247 2.00000 24 -23.3247 2.00000 25 -23.0977 2.00000 26 -23.0977 2.00000 27 -22.1636 2.00000 28 -22.1636 2.00000 29 -21.8077 2.00000 30 -21.8076 2.00000 31 -21.5265 2.00000 32 -21.5265 2.00000 33 -21.1429 2.00000 34 -21.1428 2.00000 35 -20.2934 2.00000 36 -20.2933 2.00000 37 -20.2283 2.00000 38 -20.2282 2.00000 39 -20.0292 2.00000 40 -20.0291 2.00000 41 -14.5062 2.00000 42 -14.5062 2.00000 43 -14.2891 2.00000 44 -14.2891 2.00000 45 -13.4201 2.00000 46 -13.4201 2.00000 47 -13.3396 2.00000 48 -13.3396 2.00000 49 -13.0496 2.00000 50 -13.0496 2.00000 51 -12.7394 2.00000 52 -12.7394 2.00000 53 -12.6088 2.00000 54 -12.6088 2.00000 55 -11.7060 2.00000 56 -11.7060 2.00000 57 -11.5274 2.00000 58 -11.5274 2.00000 59 -11.3449 2.00000 60 -11.3449 2.00000 61 -11.2298 2.00000 62 -11.2298 2.00000 63 -11.0020 2.00000 64 -11.0019 2.00000 65 -10.7562 2.00000 66 -10.7561 2.00000 67 -10.6374 2.00000 68 -10.6374 2.00000 69 -10.5562 2.00000 70 -10.5562 2.00000 71 -10.1196 2.00000 72 -10.1196 2.00000 73 -9.9793 2.00000 74 -9.9793 2.00000 75 -9.8988 2.00000 76 -9.8988 2.00000 77 -9.6971 2.00000 78 -9.6971 2.00000 79 -9.6422 2.00000 80 -9.6422 2.00000 81 -9.5952 2.00000 82 -9.5952 2.00000 83 -9.4619 2.00000 84 -9.4619 2.00000 85 -8.9467 2.00000 86 -8.9467 2.00000 87 -8.5526 2.00000 88 -8.5526 2.00000 89 -8.4270 2.00000 90 -8.4270 2.00000 91 -8.3102 2.00000 92 -8.3102 2.00000 93 -8.2683 2.00000 94 -8.2683 2.00000 95 -8.0877 2.00000 96 -8.0877 2.00000 97 -7.9778 2.00000 98 -7.9778 2.00000 99 -7.8681 2.00000 100 -7.8681 2.00000 101 -7.8202 2.00000 102 -7.8202 2.00000 103 -7.6758 2.00000 104 -7.6758 2.00000 105 -7.6417 2.00000 106 -7.6417 2.00000 107 -7.5620 2.00000 108 -7.5620 2.00000 109 -7.5471 2.00000 110 -7.5471 2.00000 111 -7.5246 2.00000 112 -7.5246 2.00000 113 -7.3464 2.00000 114 -7.3464 2.00000 115 -7.0643 2.00000 116 -7.0643 2.00000 117 -6.8175 2.00000 118 -6.8175 2.00000 119 -6.6546 2.00000 120 -6.6546 2.00000 121 -6.6010 2.00000 122 -6.6010 2.00000 123 -6.4071 2.00000 124 -6.4071 2.00000 125 -6.1100 2.00000 126 -6.1100 2.00000 127 -6.0620 2.00000 128 -6.0620 2.00000 129 -5.9422 2.00000 130 -5.9422 2.00000 131 -5.8449 2.00000 132 -5.8449 2.00000 133 -5.3331 2.00000 134 -5.3331 2.00000 135 -5.2236 2.00000 136 -5.2236 2.00000 137 -4.9779 2.00000 138 -4.9779 2.00000 139 -4.7713 2.00000 140 -4.7713 2.00000 141 -4.4710 2.00000 142 -4.4710 2.00000 143 -4.3169 2.00000 144 -4.3169 2.00000 145 -4.2116 2.00000 146 -4.2116 2.00000 147 -3.8940 2.00000 148 -3.8939 2.00000 149 -3.7207 2.00000 150 -3.7206 2.00000 151 -3.6733 2.00000 152 -3.6733 2.00000 153 -3.3922 2.00000 154 -3.3921 2.00000 155 -2.4008 2.00000 156 -2.4007 2.00000 157 -2.1494 2.00000 158 -2.1493 2.00000 159 -1.8792 1.95944 160 -1.8791 1.95920 161 -1.3845 0.00000 162 -1.3845 0.00000 163 0.3033 0.00000 164 0.3033 0.00000 165 1.0928 0.00000 166 1.0928 0.00000 167 1.1505 0.00000 168 1.1505 0.00000 169 1.6707 0.00000 170 1.6707 0.00000 171 1.9937 0.00000 172 1.9937 0.00000 173 2.4458 0.00000 174 2.4458 0.00000 175 2.7435 0.00000 176 2.7435 0.00000 177 2.9361 0.00000 178 2.9361 0.00000 179 3.1151 0.00000 180 3.1151 0.00000 181 3.1970 0.00000 182 3.1970 0.00000 183 3.2831 0.00000 184 3.2831 0.00000 185 3.3806 0.00000 186 3.3806 0.00000 187 3.6159 0.00000 188 3.6159 0.00000 189 3.7063 0.00000 190 3.7063 0.00000 191 3.9704 0.00000 192 3.9704 0.00000 193 4.2265 0.00000 194 4.2265 0.00000 195 4.2879 0.00000 196 4.2879 0.00000 197 4.4170 0.00000 198 4.4170 0.00000 199 4.4760 0.00000 200 4.4760 0.00000 201 4.7120 0.00000 202 4.7120 0.00000 203 4.8063 0.00000 204 4.8063 0.00000 205 4.9496 0.00000 206 4.9496 0.00000 207 5.0439 0.00000 208 5.0439 0.00000 209 5.0927 0.00000 210 5.0927 0.00000 211 5.3167 0.00000 212 5.3167 0.00000 213 5.4408 0.00000 214 5.4408 0.00000 215 5.6305 0.00000 216 5.6305 0.00000 217 5.6966 0.00000 218 5.6966 0.00000 219 5.7417 0.00000 220 5.7417 0.00000 221 5.8903 0.00000 222 5.8903 0.00000 223 5.9174 0.00000 224 5.9174 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3188 2.00000 2 -28.3169 2.00000 3 -26.4090 2.00000 4 -26.4081 2.00000 5 -25.6364 2.00000 6 -25.6128 2.00000 7 -25.4060 2.00000 8 -25.3974 2.00000 9 -25.1316 2.00000 10 -25.1114 2.00000 11 -25.0180 2.00000 12 -24.9416 2.00000 13 -24.5381 2.00000 14 -24.5304 2.00000 15 -24.3811 2.00000 16 -24.3803 2.00000 17 -24.2139 2.00000 18 -24.2061 2.00000 19 -24.0421 2.00000 20 -24.0071 2.00000 21 -23.9218 2.00000 22 -23.8655 2.00000 23 -23.3284 2.00000 24 -23.3267 2.00000 25 -23.1017 2.00000 26 -23.0899 2.00000 27 -22.1607 2.00000 28 -22.1606 2.00000 29 -21.8408 2.00000 30 -21.8297 2.00000 31 -21.5195 2.00000 32 -21.4825 2.00000 33 -21.1693 2.00000 34 -21.1081 2.00000 35 -20.3003 2.00000 36 -20.2802 2.00000 37 -20.2501 2.00000 38 -20.2402 2.00000 39 -20.0461 2.00000 40 -19.9961 2.00000 41 -14.5961 2.00000 42 -14.5461 2.00000 43 -14.2942 2.00000 44 -14.2839 2.00000 45 -13.5928 2.00000 46 -13.4473 2.00000 47 -13.3153 2.00000 48 -13.2910 2.00000 49 -13.0892 2.00000 50 -13.0615 2.00000 51 -12.8826 2.00000 52 -12.8153 2.00000 53 -12.5502 2.00000 54 -12.3769 2.00000 55 -11.7248 2.00000 56 -11.6296 2.00000 57 -11.5299 2.00000 58 -11.5262 2.00000 59 -11.3263 2.00000 60 -11.2255 2.00000 61 -11.1613 2.00000 62 -11.0760 2.00000 63 -10.9834 2.00000 64 -10.9483 2.00000 65 -10.7899 2.00000 66 -10.7326 2.00000 67 -10.7210 2.00000 68 -10.6251 2.00000 69 -10.5037 2.00000 70 -10.4614 2.00000 71 -10.0891 2.00000 72 -10.0458 2.00000 73 -9.9699 2.00000 74 -9.9538 2.00000 75 -9.9343 2.00000 76 -9.9218 2.00000 77 -9.8317 2.00000 78 -9.7525 2.00000 79 -9.6980 2.00000 80 -9.6043 2.00000 81 -9.6028 2.00000 82 -9.5209 2.00000 83 -9.4369 2.00000 84 -9.3804 2.00000 85 -9.0272 2.00000 86 -9.0002 2.00000 87 -8.6585 2.00000 88 -8.5334 2.00000 89 -8.4599 2.00000 90 -8.4492 2.00000 91 -8.4025 2.00000 92 -8.3007 2.00000 93 -8.1937 2.00000 94 -8.1403 2.00000 95 -8.1371 2.00000 96 -8.0314 2.00000 97 -7.9909 2.00000 98 -7.9677 2.00000 99 -7.9505 2.00000 100 -7.9439 2.00000 101 -7.8380 2.00000 102 -7.8030 2.00000 103 -7.7203 2.00000 104 -7.7095 2.00000 105 -7.6796 2.00000 106 -7.6404 2.00000 107 -7.5884 2.00000 108 -7.5423 2.00000 109 -7.5185 2.00000 110 -7.5100 2.00000 111 -7.4873 2.00000 112 -7.4619 2.00000 113 -7.4034 2.00000 114 -7.3274 2.00000 115 -7.1148 2.00000 116 -7.0368 2.00000 117 -6.8621 2.00000 118 -6.7528 2.00000 119 -6.6634 2.00000 120 -6.6440 2.00000 121 -6.6245 2.00000 122 -6.5309 2.00000 123 -6.4304 2.00000 124 -6.2519 2.00000 125 -6.2000 2.00000 126 -6.1801 2.00000 127 -6.1279 2.00000 128 -6.1237 2.00000 129 -5.9413 2.00000 130 -5.9372 2.00000 131 -5.9070 2.00000 132 -5.8882 2.00000 133 -5.4475 2.00000 134 -5.3273 2.00000 135 -5.2061 2.00000 136 -5.1723 2.00000 137 -4.9729 2.00000 138 -4.9577 2.00000 139 -4.8427 2.00000 140 -4.8077 2.00000 141 -4.5092 2.00000 142 -4.4330 2.00000 143 -4.3452 2.00000 144 -4.2788 2.00000 145 -4.2116 2.00000 146 -4.1876 2.00000 147 -3.9064 2.00000 148 -3.8881 2.00000 149 -3.7614 2.00000 150 -3.7060 2.00000 151 -3.6806 2.00000 152 -3.6520 2.00000 153 -3.3943 2.00000 154 -3.3675 2.00000 155 -2.4342 2.00000 156 -2.3727 2.00000 157 -2.1710 2.00000 158 -2.1135 2.00000 159 -1.8836 1.97020 160 -1.8771 1.95320 161 -1.1416 0.00000 162 -1.0742 0.00000 163 -0.1206 0.00000 164 0.0522 0.00000 165 0.7742 0.00000 166 0.9942 0.00000 167 1.3534 0.00000 168 1.5838 0.00000 169 1.7966 0.00000 170 1.8918 0.00000 171 2.0253 0.00000 172 2.0751 0.00000 173 2.5128 0.00000 174 2.5302 0.00000 175 2.6001 0.00000 176 2.7499 0.00000 177 2.8056 0.00000 178 2.8512 0.00000 179 3.0201 0.00000 180 3.0574 0.00000 181 3.2030 0.00000 182 3.2408 0.00000 183 3.2890 0.00000 184 3.3426 0.00000 185 3.3857 0.00000 186 3.3904 0.00000 187 3.5931 0.00000 188 3.6120 0.00000 189 3.6894 0.00000 190 3.7333 0.00000 191 3.8447 0.00000 192 3.8475 0.00000 193 4.0868 0.00000 194 4.1925 0.00000 195 4.2948 0.00000 196 4.3007 0.00000 197 4.4254 0.00000 198 4.4835 0.00000 199 4.5671 0.00000 200 4.6018 0.00000 201 4.6973 0.00000 202 4.8215 0.00000 203 4.8410 0.00000 204 4.9384 0.00000 205 4.9802 0.00000 206 4.9812 0.00000 207 5.0384 0.00000 208 5.1419 0.00000 209 5.2530 0.00000 210 5.2906 0.00000 211 5.3818 0.00000 212 5.3908 0.00000 213 5.5017 0.00000 214 5.5068 0.00000 215 5.5623 0.00000 216 5.6192 0.00000 217 5.6576 0.00000 218 5.6865 0.00000 219 5.7674 0.00000 220 5.8255 0.00000 221 5.8434 0.00000 222 5.9100 0.00000 223 5.9684 0.00000 224 5.9802 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.957 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.040 0.023 -0.001 0.005 -0.004 0.008 0.013 -0.011 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.040 0.001 0.006 0.097 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.023 -0.002 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.011 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.016 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.020 -0.001 -0.013 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289276 Edisp (eV): -5.25683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78936.59452 79151.86811-85685.76411 -314.74566 529.33297 128.87458 Hartree 83737.19278 83999.75496-78053.21408 -124.64850 247.96280 98.86337 E(xc) -1470.17393 -1470.31454 -1473.14082 -0.95977 1.51844 0.22624 Local ************************159390.27230 391.34042 -709.10853 -228.55272 n-local -843.79914 -837.17831 -853.50656 -2.38582 1.88093 0.69189 augment 206.59353 210.38179 218.96436 3.10413 -4.51862 0.17648 Kinetic 6060.97403 6101.66140 6246.84995 48.48237 -67.14839 -0.12917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70034 -6.69810 -5.86258 0.03515 0.13176 -0.07189 ------------------------------------------------------------------------------------- Total 2.77382 -2.13654 -2.66289 0.22231 0.05137 0.07879 in kB 2.39437 -1.84427 -2.29862 0.19190 0.04434 0.06801 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.348E+01 -.450E+00 0.148E+03 -.266E+01 0.690E+00 -.149E+03 -.809E+00 -.244E+00 0.136E+01 -.128E-04 0.156E-03 -.864E-04 0.348E+01 -.450E+00 0.148E+03 -.266E+01 0.690E+00 -.149E+03 -.809E+00 -.244E+00 0.136E+01 0.289E-04 0.910E-05 -.117E-03 0.281E+01 -.242E+01 -.279E+03 -.303E+01 0.184E+01 0.278E+03 0.229E+00 0.568E+00 0.125E+01 -.579E-04 0.448E-05 -.104E-02 0.281E+01 -.242E+01 -.279E+03 -.303E+01 0.184E+01 0.278E+03 0.229E+00 0.568E+00 0.125E+01 -.575E-04 0.291E-05 -.104E-02 -.675E+01 -.110E+02 -.290E+03 0.538E+01 0.125E+02 0.284E+03 0.136E+01 -.156E+01 0.551E+01 -.832E-04 -.421E-03 0.989E-03 0.465E+01 0.479E+01 0.994E+03 -.608E+01 -.737E+01 -.100E+04 0.143E+01 0.261E+01 0.627E+01 0.195E-02 0.828E-03 -.345E-02 -.675E+01 -.110E+02 -.290E+03 0.538E+01 0.125E+02 0.284E+03 0.136E+01 -.156E+01 0.551E+01 -.865E-04 -.433E-03 0.976E-03 0.465E+01 0.479E+01 0.994E+03 -.608E+01 -.737E+01 -.100E+04 0.143E+01 0.261E+01 0.627E+01 0.194E-02 0.777E-03 -.151E-02 -.187E+03 0.104E+03 -.198E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.207E+02 0.887E+01 -.115E-03 0.300E-02 0.280E-02 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.186E+03 -.113E+04 0.323E+02 -.281E+02 0.160E+02 -.501E-02 -.279E-02 -.458E-02 -.187E+03 0.104E+03 -.198E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.207E+02 0.887E+01 -.119E-03 0.299E-02 0.281E-02 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.186E+03 -.113E+04 0.323E+02 -.281E+02 0.160E+02 -.336E-02 -.421E-02 -.456E-02 -.330E+02 -.996E+02 -.834E+03 0.366E+02 0.112E+03 0.866E+03 -.366E+01 -.128E+02 -.315E+02 0.282E-02 0.333E-03 0.161E-02 -.628E+01 0.225E+03 0.127E+04 0.734E+01 -.266E+03 -.130E+04 -.106E+01 0.402E+02 0.357E+02 0.170E-02 -.422E-02 0.325E-02 -.330E+02 -.996E+02 -.834E+03 0.366E+02 0.112E+03 0.866E+03 -.366E+01 -.128E+02 -.315E+02 0.282E-02 0.327E-03 0.161E-02 -.628E+01 0.225E+03 0.127E+04 0.734E+01 -.266E+03 -.130E+04 -.106E+01 0.402E+02 0.357E+02 0.172E-02 -.639E-02 0.268E-02 0.778E+01 -.188E+03 0.739E+02 -.980E+01 0.225E+03 -.108E+03 0.203E+01 -.372E+02 0.342E+02 -.138E-03 0.429E-02 0.662E-02 0.556E+02 0.106E+03 0.493E+03 -.608E+02 -.120E+03 -.464E+03 0.512E+01 0.136E+02 -.297E+02 0.384E-03 0.428E-03 0.780E-03 0.778E+01 -.188E+03 0.739E+02 -.980E+01 0.225E+03 -.108E+03 0.203E+01 -.372E+02 0.342E+02 -.152E-03 0.426E-02 0.662E-02 0.556E+02 0.106E+03 0.493E+03 -.608E+02 -.120E+03 -.464E+03 0.512E+01 0.136E+02 -.297E+02 0.435E-04 -.355E-03 0.262E-02 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.539E+01 0.181E-02 0.131E-02 0.420E-02 -.241E+03 -.968E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.697E+01 -.115E-02 -.224E-02 -.104E-02 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.539E+01 0.181E-02 0.131E-02 0.419E-02 -.241E+03 -.968E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.697E+01 0.446E-03 -.139E-02 -.435E-03 -.173E+02 -.230E+02 0.222E+03 0.820E+01 0.245E+02 -.261E+03 0.909E+01 -.156E+01 0.385E+02 -.133E-02 -.185E-02 0.500E-02 0.221E+02 0.360E+02 0.586E+03 -.146E+02 -.472E+02 -.560E+03 -.747E+01 0.111E+02 -.265E+02 -.292E-02 -.961E-03 -.543E-02 -.173E+02 -.230E+02 0.222E+03 0.820E+01 0.245E+02 -.261E+03 0.909E+01 -.156E+01 0.385E+02 -.134E-02 -.192E-02 0.504E-02 0.221E+02 0.360E+02 0.586E+03 -.146E+02 -.472E+02 -.560E+03 -.747E+01 0.111E+02 -.265E+02 -.239E-02 -.162E-02 -.546E-02 -.340E+02 0.293E+02 0.675E+02 0.714E+02 -.387E+02 -.479E+02 -.373E+02 0.937E+01 -.197E+02 -.572E-02 0.109E-01 -.219E-02 0.523E+02 -.558E+02 0.772E+03 -.774E+02 0.661E+02 -.764E+03 0.250E+02 -.103E+02 -.810E+01 -.167E-02 -.472E-02 0.323E-02 -.340E+02 0.293E+02 0.675E+02 0.714E+02 -.387E+02 -.479E+02 -.373E+02 0.937E+01 -.197E+02 -.581E-02 0.111E-01 -.229E-02 0.523E+02 -.558E+02 0.772E+03 -.774E+02 0.661E+02 -.764E+03 0.250E+02 -.103E+02 -.810E+01 -.128E-02 -.368E-02 0.319E-02 0.491E+02 -.260E+02 0.185E+03 -.698E+02 0.405E+02 -.157E+03 0.208E+02 -.145E+02 -.284E+02 -.428E-02 -.274E-02 0.157E-02 -.540E+02 -.797E+01 0.508E+03 0.393E+02 -.692E+01 -.483E+03 0.147E+02 0.149E+02 -.250E+02 0.217E-03 -.106E-03 -.392E-02 0.491E+02 -.260E+02 0.185E+03 -.698E+02 0.405E+02 -.157E+03 0.208E+02 -.145E+02 -.284E+02 -.415E-02 -.274E-02 0.119E-02 -.540E+02 -.797E+01 0.508E+03 0.393E+02 -.692E+01 -.483E+03 0.147E+02 0.149E+02 -.250E+02 0.636E-03 -.107E-03 -.358E-02 0.670E+01 -.243E+01 -.750E+03 -.234E+02 0.418E+01 0.777E+03 0.167E+02 -.177E+01 -.274E+02 0.409E-02 0.180E-02 -.134E-02 0.119E+02 0.620E+01 -.108E+04 -.287E+02 0.131E+02 0.111E+04 0.168E+02 -.193E+02 -.274E+02 -.136E-02 -.375E-02 -.278E-02 0.670E+01 -.243E+01 -.750E+03 -.234E+02 0.418E+01 0.777E+03 0.167E+02 -.177E+01 -.274E+02 0.408E-02 0.179E-02 -.134E-02 0.119E+02 0.620E+01 -.108E+04 -.287E+02 0.131E+02 0.111E+04 0.168E+02 -.193E+02 -.274E+02 -.136E-02 -.374E-02 -.278E-02 0.592E+01 0.954E+00 -.808E+03 0.819E+01 0.144E+01 0.836E+03 -.141E+02 -.235E+01 -.278E+02 0.290E-02 -.619E-03 -.348E-02 -.300E+02 0.189E+02 -.106E+04 0.666E+02 -.116E+02 0.107E+04 -.366E+02 -.725E+01 -.104E+02 -.210E-02 0.402E-02 -.491E-02 0.592E+01 0.954E+00 -.808E+03 0.819E+01 0.144E+01 0.836E+03 -.141E+02 -.235E+01 -.278E+02 0.290E-02 -.612E-03 -.348E-02 -.300E+02 0.189E+02 -.106E+04 0.666E+02 -.116E+02 0.107E+04 -.366E+02 -.725E+01 -.104E+02 -.211E-02 0.402E-02 -.490E-02 -.173E+02 -.441E+02 -.109E+04 0.344E+02 0.541E+02 0.105E+04 -.171E+02 -.100E+02 0.368E+02 0.416E-02 0.126E-03 -.398E-02 0.711E+01 -.684E+01 -.421E+03 -.601E+01 0.188E+02 0.447E+03 -.113E+01 -.120E+02 -.257E+02 0.296E-02 0.152E-02 0.158E-02 -.173E+02 -.441E+02 -.109E+04 0.344E+02 0.541E+02 0.105E+04 -.171E+02 -.100E+02 0.368E+02 0.416E-02 0.129E-03 -.398E-02 0.711E+01 -.684E+01 -.421E+03 -.601E+01 0.188E+02 0.447E+03 -.113E+01 -.120E+02 -.257E+02 0.297E-02 0.154E-02 0.160E-02 0.141E+02 -.430E+02 -.310E+02 -.165E+02 0.484E+02 0.367E+02 0.239E+01 -.539E+01 -.579E+01 0.138E-04 -.140E-03 0.392E-03 0.247E+01 0.153E+02 0.173E+03 -.669E+00 -.183E+02 -.178E+03 -.182E+01 0.298E+01 0.478E+01 -.263E-03 0.151E-03 -.194E-03 0.141E+02 -.430E+02 -.310E+02 -.165E+02 0.484E+02 0.367E+02 0.239E+01 -.539E+01 -.579E+01 0.135E-04 -.146E-03 0.398E-03 0.246E+01 0.153E+02 0.173E+03 -.669E+00 -.183E+02 -.178E+03 -.182E+01 0.298E+01 0.478E+01 -.284E-04 -.103E-03 -.378E-03 -.461E+02 0.338E+02 -.130E+01 0.518E+02 -.388E+02 0.456E+01 -.568E+01 0.496E+01 -.322E+01 -.209E-04 0.391E-05 0.451E-03 0.383E+02 -.226E+02 0.129E+03 -.433E+02 0.276E+02 -.131E+03 0.502E+01 -.502E+01 0.190E+01 0.552E-04 -.113E-03 -.406E-03 -.461E+02 0.338E+02 -.130E+01 0.518E+02 -.388E+02 0.456E+01 -.568E+01 0.496E+01 -.322E+01 -.253E-04 -.782E-05 0.453E-03 0.383E+02 -.226E+02 0.129E+03 -.433E+02 0.276E+02 -.131E+03 0.502E+01 -.502E+01 0.190E+01 0.130E-03 -.284E-03 -.281E-03 0.513E+02 0.508E+02 0.551E+02 -.569E+02 -.561E+02 -.582E+02 0.557E+01 0.534E+01 0.309E+01 -.334E-03 0.491E-03 0.115E-03 -.363E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.652E+00 -.119E-03 -.254E-03 0.967E-05 0.513E+02 0.508E+02 0.551E+02 -.569E+02 -.561E+02 -.582E+02 0.557E+01 0.534E+01 0.309E+01 -.341E-03 0.516E-03 0.110E-03 -.363E+02 -.215E+02 0.114E+03 0.425E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.652E+00 0.334E-04 -.818E-04 -.102E-03 0.344E+02 -.615E+02 0.197E+02 -.379E+02 0.689E+02 -.201E+02 0.345E+01 -.744E+01 0.441E+00 0.455E-04 -.287E-03 0.188E-03 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.821E+00 0.581E+01 0.454E+01 -.898E-04 -.620E-03 -.999E-04 0.344E+02 -.615E+02 0.197E+02 -.379E+02 0.689E+02 -.201E+02 0.345E+01 -.744E+01 0.441E+00 0.421E-04 -.277E-03 0.163E-03 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.821E+00 0.581E+01 0.454E+01 0.371E-04 -.293E-03 -.738E-04 -.678E+02 -.901E+01 0.651E+02 0.753E+02 0.909E+01 -.673E+02 -.754E+01 -.786E-01 0.221E+01 0.273E-03 -.129E-03 0.565E-05 -.191E+01 -.278E+01 0.159E+03 -.106E+01 0.329E+01 -.163E+03 0.297E+01 -.512E+00 0.458E+01 -.271E-03 0.529E-04 -.670E-03 -.678E+02 -.901E+01 0.651E+02 0.753E+02 0.909E+01 -.673E+02 -.754E+01 -.786E-01 0.221E+01 0.268E-03 -.153E-03 -.765E-04 -.191E+01 -.278E+01 0.159E+03 -.106E+01 0.329E+01 -.163E+03 0.297E+01 -.512E+00 0.458E+01 -.745E-04 0.444E-04 -.459E-03 0.304E+02 0.322E+02 0.828E+02 -.328E+02 -.366E+02 -.868E+02 0.239E+01 0.433E+01 0.398E+01 -.248E-04 -.211E-04 0.246E-03 -.606E+02 -.378E+02 0.109E+03 0.674E+02 0.420E+02 -.110E+03 -.677E+01 -.418E+01 0.131E+01 -.249E-04 0.323E-04 -.318E-03 0.304E+02 0.322E+02 0.828E+02 -.328E+02 -.366E+02 -.868E+02 0.239E+01 0.433E+01 0.398E+01 -.101E-04 -.245E-04 0.958E-04 -.606E+02 -.378E+02 0.109E+03 0.674E+02 0.420E+02 -.110E+03 -.677E+01 -.418E+01 0.131E+01 -.163E-05 0.619E-04 -.274E-03 0.546E+01 -.161E+02 -.443E+02 -.677E+01 0.201E+02 0.389E+02 0.135E+01 -.391E+01 0.534E+01 0.110E-03 0.932E-04 -.217E-04 0.152E+02 0.672E+02 -.154E+03 -.159E+02 -.748E+02 0.152E+03 0.711E+00 0.753E+01 0.192E+01 -.153E-04 -.428E-04 -.549E-03 0.546E+01 -.161E+02 -.443E+02 -.677E+01 0.201E+02 0.389E+02 0.135E+01 -.391E+01 0.534E+01 0.110E-03 0.923E-04 -.204E-04 0.152E+02 0.672E+02 -.154E+03 -.159E+02 -.748E+02 0.152E+03 0.711E+00 0.753E+01 0.192E+01 -.151E-04 -.421E-04 -.549E-03 -.492E+02 0.144E+02 -.980E+02 0.552E+02 -.183E+02 0.963E+02 -.606E+01 0.386E+01 0.162E+01 0.242E-04 0.221E-03 -.206E-03 -.480E+02 -.152E+02 -.141E+03 0.537E+02 0.173E+02 0.137E+03 -.575E+01 -.209E+01 0.364E+01 0.140E-03 -.113E-03 -.596E-03 -.492E+02 0.144E+02 -.980E+02 0.552E+02 -.183E+02 0.963E+02 -.606E+01 0.386E+01 0.162E+01 0.241E-04 0.220E-03 -.206E-03 -.480E+02 -.152E+02 -.141E+03 0.537E+02 0.173E+02 0.137E+03 -.575E+01 -.209E+01 0.364E+01 0.139E-03 -.113E-03 -.596E-03 0.417E+02 0.187E+02 -.111E+03 -.473E+02 -.226E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.309E-05 -.827E-04 -.322E-03 0.723E+02 -.290E+02 -.206E+03 -.796E+02 0.321E+02 0.209E+03 0.737E+01 -.310E+01 -.241E+01 -.835E-05 0.177E-03 -.796E-03 0.417E+02 0.187E+02 -.111E+03 -.473E+02 -.226E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.309E-05 -.815E-04 -.322E-03 0.723E+02 -.290E+02 -.206E+03 -.796E+02 0.321E+02 0.209E+03 0.737E+01 -.310E+01 -.241E+01 -.809E-05 0.177E-03 -.796E-03 -.371E+01 -.174E+02 -.510E+02 0.481E+01 0.215E+02 0.455E+02 -.113E+01 -.404E+01 0.544E+01 0.116E-03 0.661E-04 -.120E-03 0.507E+01 0.493E+02 -.130E+03 -.671E+01 -.553E+02 0.126E+03 0.161E+01 0.596E+01 0.391E+01 -.151E-03 -.133E-03 -.878E-03 -.371E+01 -.174E+02 -.510E+02 0.481E+01 0.215E+02 0.455E+02 -.113E+01 -.404E+01 0.544E+01 0.116E-03 0.673E-04 -.121E-03 0.507E+01 0.493E+02 -.130E+03 -.671E+01 -.553E+02 0.126E+03 0.161E+01 0.596E+01 0.391E+01 -.151E-03 -.133E-03 -.877E-03 0.642E+02 -.436E+02 -.221E+03 -.706E+02 0.477E+02 0.225E+03 0.636E+01 -.418E+01 -.359E+01 -.179E-03 0.170E-03 -.479E-03 0.382E+02 0.663E+01 -.649E+01 -.448E+02 -.774E+01 0.224E+01 0.658E+01 0.112E+01 0.424E+01 -.174E-03 -.373E-04 0.155E-03 0.642E+02 -.436E+02 -.221E+03 -.706E+02 0.477E+02 0.225E+03 0.636E+01 -.418E+01 -.359E+01 -.179E-03 0.170E-03 -.479E-03 0.382E+02 0.663E+01 -.649E+01 -.448E+02 -.774E+01 0.224E+01 0.658E+01 0.112E+01 0.424E+01 -.175E-03 -.354E-04 0.158E-03 -.325E+02 0.513E+02 -.240E+03 0.358E+02 -.570E+02 0.245E+03 -.324E+01 0.566E+01 -.533E+01 0.238E-03 -.992E-04 -.561E-03 -.317E+02 0.216E+02 -.106E+02 0.379E+02 -.241E+02 0.678E+01 -.623E+01 0.260E+01 0.378E+01 0.186E-03 -.101E-05 0.252E-03 -.325E+02 0.513E+02 -.240E+03 0.358E+02 -.570E+02 0.245E+03 -.324E+01 0.566E+01 -.533E+01 0.238E-03 -.996E-04 -.561E-03 -.317E+02 0.216E+02 -.106E+02 0.379E+02 -.241E+02 0.678E+01 -.623E+01 0.260E+01 0.378E+01 0.186E-03 -.288E-05 0.248E-03 ----------------------------------------------------------------------------------------------- 0.218E+02 0.527E+02 0.107E+03 -.298E-12 0.838E-12 -.119E-11 -.218E+02 -.527E+02 -.107E+03 -.178E-02 0.424E-02 -.185E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15454 -0.10442 15.12546 0.029025 -0.000605 -0.013694 3.45069 4.84587 15.12546 0.029025 -0.000605 -0.013694 6.92508 9.12178 21.19068 0.000327 -0.023055 0.007191 3.31984 4.17149 21.19068 0.000327 -0.023055 0.007191 3.17080 8.15434 18.90192 -0.001195 0.035393 -0.040708 3.83262 1.60970 12.60845 0.006621 0.038029 0.025455 6.77603 3.20405 18.90192 -0.001195 0.035393 -0.040708 0.22739 6.56000 12.60845 0.006621 0.038029 0.025455 0.81971 2.40860 18.72667 0.005390 -0.006586 -0.003322 6.36781 7.55239 12.36903 0.018897 -0.023600 0.007930 4.42494 7.35889 18.72667 0.005390 -0.006586 -0.003322 2.76257 2.60210 12.36903 0.018897 -0.023600 0.007930 3.24246 8.79869 20.31642 0.013492 -0.011854 0.017081 3.86055 0.51159 11.67535 0.000083 -0.001838 0.010545 6.84769 3.84840 20.31642 0.013492 -0.011854 0.017081 0.25532 5.46188 11.67535 0.000083 -0.001838 0.010545 3.04894 9.21218 17.92655 0.006750 -0.002435 -0.002365 3.60401 1.02166 14.05345 0.004571 -0.004059 -0.023711 6.65417 4.26189 17.92655 0.006750 -0.002435 -0.002365 -0.00123 5.97195 14.05345 0.004571 -0.004059 -0.023711 2.02071 7.21443 18.91437 -0.013449 -0.008509 0.019277 5.16207 2.33008 12.69994 -0.004692 -0.008658 -0.015004 5.62595 2.26413 18.91437 -0.013449 -0.008509 0.019277 1.55684 7.28038 12.69994 -0.004692 -0.008658 -0.015004 1.25008 0.74495 16.43621 -0.005960 -0.003610 -0.001804 5.38576 8.87885 14.29948 0.038865 -0.019415 -0.016859 4.85531 5.69524 16.43621 -0.005960 -0.003610 -0.001804 1.78053 3.92856 14.29948 0.038865 -0.019415 -0.016859 2.01593 5.04875 16.79035 0.023143 -0.042167 -0.019044 4.86525 4.73325 13.75300 -0.011007 -0.016748 0.007412 5.62117 0.09846 16.79035 0.023143 -0.042167 -0.019044 1.26002 9.68355 13.75300 -0.011007 -0.016748 0.007412 0.52340 7.80401 15.84392 0.062742 -0.004842 0.010598 6.62619 1.92686 14.71663 0.002725 0.020993 -0.014240 4.12863 2.85371 15.84392 0.062742 -0.004842 0.010598 3.02096 6.87716 14.71663 0.002725 0.020993 -0.014240 1.18502 0.62847 20.58400 0.018337 -0.030239 -0.003999 1.30977 7.94050 21.91478 0.031468 -0.001688 0.005735 4.79025 5.57876 20.58400 0.018337 -0.030239 -0.003999 4.91501 2.99021 21.91478 0.031468 -0.001688 0.005735 1.70813 5.41284 20.77808 0.030675 0.025824 0.011499 2.00822 2.75320 22.07171 -0.030296 0.035345 0.017102 5.31337 0.46254 20.77808 0.030675 0.025824 0.011499 5.61345 7.70350 22.07171 -0.030296 0.035345 0.017102 3.43770 5.06967 23.14521 -0.015332 0.016114 -0.018143 3.25099 3.25231 19.42573 -0.026841 -0.026829 -0.035229 7.04294 0.11938 23.14521 -0.015332 0.016114 -0.018143 6.85623 8.20261 19.42573 -0.026841 -0.026829 -0.035229 0.97752 1.36700 17.13671 0.007316 -0.014035 -0.020023 5.71059 8.36154 13.45996 -0.013371 -0.002233 0.011013 4.58275 6.31730 17.13671 0.007316 -0.014035 -0.020023 2.10535 3.41125 13.45996 -0.013371 -0.002233 0.011013 1.92157 0.16151 16.84369 -0.007081 0.014700 0.008241 4.70917 9.56602 14.02882 -0.026033 0.013945 -0.008548 5.52681 5.11181 16.84369 -0.007081 0.014700 0.008241 1.10393 4.61573 14.02882 -0.026033 0.013945 -0.008548 1.34644 4.43719 16.42481 -0.029798 0.008851 0.007814 5.73893 5.21502 13.83818 -0.026800 -0.019439 -0.006372 4.95168 9.38748 16.42481 -0.029798 0.008851 0.007814 2.13370 0.26473 13.83818 -0.026800 -0.019439 -0.006372 1.58679 5.92744 16.72672 -0.021977 0.044266 0.002960 4.99116 3.94447 13.15261 -0.008240 0.019867 0.024703 5.19203 0.97714 16.72672 -0.021977 0.044266 0.002960 1.38592 8.89477 13.15261 -0.008240 0.019867 0.024703 1.47192 7.80968 15.56111 -0.061159 0.012677 -0.003314 6.05698 2.03947 13.84231 -0.002622 -0.008105 -0.004730 5.07716 2.85938 15.56111 -0.061159 0.012677 -0.003314 2.45175 6.98976 13.84231 -0.002622 -0.008105 -0.004730 0.16076 7.10244 15.18249 0.014331 -0.008903 -0.010212 0.23922 2.43744 14.54733 -0.007443 -0.012746 0.008151 3.76599 2.15215 15.18249 0.014331 -0.008903 -0.010212 3.84446 7.38773 14.54733 -0.007443 -0.012746 0.008151 0.99038 1.21548 19.77741 0.030996 0.025085 -0.001803 1.22699 6.98744 21.65913 -0.012758 -0.015483 0.020481 4.59561 6.16578 19.77741 0.030996 0.025085 -0.001803 4.83223 2.03715 21.65913 -0.012758 -0.015483 0.020481 2.00473 0.10319 20.35263 0.005748 0.006781 -0.005188 2.11864 8.22461 21.38647 -0.025801 -0.024803 0.030167 5.60996 5.05349 20.35263 0.005748 0.006781 -0.005188 5.72388 3.27432 21.38647 -0.025801 -0.024803 0.030167 0.90876 4.84193 20.54384 -0.016618 -0.001135 0.001903 1.14373 3.10677 22.34371 0.003587 0.008756 -0.025864 4.51400 -0.10837 20.54384 -0.016618 -0.001135 0.001903 4.74896 8.05706 22.34371 0.003587 0.008756 -0.025864 1.86820 6.00924 19.97333 -0.006383 0.013447 -0.014896 1.76714 1.94325 21.53124 -0.009228 -0.031068 0.010470 5.47344 1.05894 19.97333 -0.006383 0.013447 -0.014896 5.37237 6.89355 21.53124 -0.009228 -0.031068 0.010470 2.70191 5.53359 23.58023 -0.007184 0.001391 -0.013476 2.43381 3.10552 18.89114 0.041410 0.017719 0.019742 6.30714 0.58329 23.58023 -0.007184 0.001391 -0.013476 6.03905 8.05581 18.89114 0.041410 0.017719 0.019742 0.18382 -0.52775 23.78196 0.018200 -0.013051 0.024860 0.43973 7.86584 18.93725 -0.023429 0.028556 0.012217 3.78905 4.42255 23.78196 0.018200 -0.013051 0.024860 4.04496 2.91554 18.93725 -0.023429 0.028556 0.012217 ----------------------------------------------------------------------------------- total drift: 0.000920 -0.003416 0.000994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6087272225 eV energy without entropy= -504.5975728028 energy(sigma->0) = -504.60315001 d Force = 0.7151808E-03[ 0.826E-04, 0.135E-02] d Energy = 0.7491854E-03-0.340E-04 d Force = 0.2801899E+01[ 0.282E+01, 0.279E+01] d Ewald = 0.2801906E+01-0.691E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4059678E-03 (-0.3566766E-01) number of electron 319.9999994 magnetization augmentation part 24.2856336 magnetization free energy = -0.499351489674E+03 energy without entropy= -0.499340262004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7073140E-03 (-0.7624612E-03) number of electron 319.9999994 magnetization augmentation part 24.2873045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 0.8816 free energy = -0.499352196988E+03 energy without entropy= -0.499341515090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4635905E-05 (-0.1695281E-04) number of electron 319.9999994 magnetization augmentation part 24.2834021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7713 0.9393 0.6032 free energy = -0.499352192352E+03 energy without entropy= -0.499340099704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1038916E-05 (-0.9973633E-05) number of electron 319.9999994 magnetization augmentation part 24.2834021 magnetization free energy = -0.499352193391E+03 energy without entropy= -0.499342236567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5442 2 -41.5442 3 -44.5306 4 -44.5306 5 -99.8797 6 -95.9899 7 -99.8797 8 -95.9894 9 -79.6731 10 -75.6737 11 -79.6731 12 -75.6746 13 -79.8959 14 -75.2834 15 -79.8959 16 -75.2822 17 -79.2070 18 -76.1346 19 -79.2070 20 -76.1345 21 -79.5595 22 -75.9184 23 -79.5595 24 -75.9176 25 -78.3598 26 -77.0455 27 -78.3598 28 -77.0456 29 -78.5708 30 -76.5172 31 -78.5708 32 -76.5172 33 -77.5115 34 -77.3332 35 -77.5115 36 -77.3331 37 -80.6182 38 -80.5744 39 -80.6182 40 -80.5744 41 -80.4888 42 -80.8319 43 -80.4888 44 -80.8320 45 -81.7209 46 -79.8076 47 -81.7209 48 -79.8076 49 -42.2919 50 -39.4745 51 -42.2919 52 -39.4747 53 -42.1025 54 -40.2679 55 -42.1025 56 -40.2679 57 -42.3443 58 -39.7438 59 -42.3443 60 -39.7439 61 -42.2599 62 -39.6925 63 -42.2599 64 -39.6923 65 -41.2315 66 -39.6148 67 -41.2316 68 -39.6146 69 -40.1447 70 -41.0732 71 -40.1448 72 -41.0731 73 -43.4306 74 -44.1161 75 -43.4306 76 -44.1161 77 -43.8968 78 -43.7647 79 -43.8968 80 -43.7647 81 -43.5457 82 -44.9273 83 -43.5457 84 -44.9273 85 -43.4146 86 -43.8577 87 -43.4146 88 -43.8577 89 -45.5998 90 -43.1835 91 -45.5998 92 -43.1835 93 -45.4821 94 -43.0789 95 -45.4821 96 -43.0789 E-fermi : -1.8078 XC(G=0): -4.3104 alpha+bet : -3.1374 Fermi energy: -1.8077507182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3304 2.00000 2 -28.3129 2.00000 3 -26.4080 2.00000 4 -26.4008 2.00000 5 -25.6491 2.00000 6 -25.6088 2.00000 7 -25.3763 2.00000 8 -25.3522 2.00000 9 -25.2609 2.00000 10 -25.0985 2.00000 11 -24.9422 2.00000 12 -24.9355 2.00000 13 -24.4771 2.00000 14 -24.4762 2.00000 15 -24.3940 2.00000 16 -24.3733 2.00000 17 -24.1654 2.00000 18 -24.1616 2.00000 19 -24.1401 2.00000 20 -24.1320 2.00000 21 -23.9736 2.00000 22 -23.8573 2.00000 23 -23.3323 2.00000 24 -23.3182 2.00000 25 -23.1061 2.00000 26 -23.0937 2.00000 27 -22.1684 2.00000 28 -22.1653 2.00000 29 -21.8111 2.00000 30 -21.8091 2.00000 31 -21.5733 2.00000 32 -21.4897 2.00000 33 -21.1957 2.00000 34 -21.0962 2.00000 35 -20.3197 2.00000 36 -20.2772 2.00000 37 -20.2484 2.00000 38 -20.2149 2.00000 39 -20.0765 2.00000 40 -19.9902 2.00000 41 -14.6654 2.00000 42 -14.2945 2.00000 43 -14.2754 2.00000 44 -14.2300 2.00000 45 -13.6833 2.00000 46 -13.5327 2.00000 47 -13.2720 2.00000 48 -13.2120 2.00000 49 -13.1793 2.00000 50 -12.8322 2.00000 51 -12.8024 2.00000 52 -12.6782 2.00000 53 -12.5847 2.00000 54 -12.5237 2.00000 55 -11.8954 2.00000 56 -11.7293 2.00000 57 -11.5572 2.00000 58 -11.4593 2.00000 59 -11.4187 2.00000 60 -11.3277 2.00000 61 -11.2694 2.00000 62 -11.1108 2.00000 63 -11.0323 2.00000 64 -10.9984 2.00000 65 -10.8134 2.00000 66 -10.7872 2.00000 67 -10.6105 2.00000 68 -10.5998 2.00000 69 -10.4523 2.00000 70 -10.3617 2.00000 71 -10.2417 2.00000 72 -10.0866 2.00000 73 -10.0081 2.00000 74 -9.9860 2.00000 75 -9.9343 2.00000 76 -9.9215 2.00000 77 -9.8844 2.00000 78 -9.7457 2.00000 79 -9.6537 2.00000 80 -9.5985 2.00000 81 -9.5908 2.00000 82 -9.5008 2.00000 83 -9.4643 2.00000 84 -9.3880 2.00000 85 -9.1352 2.00000 86 -8.7098 2.00000 87 -8.6598 2.00000 88 -8.5230 2.00000 89 -8.4899 2.00000 90 -8.3806 2.00000 91 -8.3272 2.00000 92 -8.2929 2.00000 93 -8.2532 2.00000 94 -8.2048 2.00000 95 -8.1320 2.00000 96 -8.1182 2.00000 97 -8.0042 2.00000 98 -7.9778 2.00000 99 -7.9013 2.00000 100 -7.8267 2.00000 101 -7.7848 2.00000 102 -7.7679 2.00000 103 -7.7435 2.00000 104 -7.7246 2.00000 105 -7.6748 2.00000 106 -7.6627 2.00000 107 -7.6502 2.00000 108 -7.5752 2.00000 109 -7.5613 2.00000 110 -7.5267 2.00000 111 -7.5134 2.00000 112 -7.4436 2.00000 113 -7.4258 2.00000 114 -7.2241 2.00000 115 -7.0936 2.00000 116 -6.9373 2.00000 117 -6.7605 2.00000 118 -6.7354 2.00000 119 -6.7051 2.00000 120 -6.6619 2.00000 121 -6.6277 2.00000 122 -6.6058 2.00000 123 -6.4825 2.00000 124 -6.4176 2.00000 125 -6.2537 2.00000 126 -6.1209 2.00000 127 -6.0114 2.00000 128 -6.0095 2.00000 129 -5.9363 2.00000 130 -5.9324 2.00000 131 -5.8814 2.00000 132 -5.8117 2.00000 133 -5.3904 2.00000 134 -5.3144 2.00000 135 -5.2427 2.00000 136 -5.1943 2.00000 137 -5.0112 2.00000 138 -4.9521 2.00000 139 -4.8552 2.00000 140 -4.7172 2.00000 141 -4.5237 2.00000 142 -4.4385 2.00000 143 -4.3851 2.00000 144 -4.2747 2.00000 145 -4.2103 2.00000 146 -4.1407 2.00000 147 -3.9069 2.00000 148 -3.8809 2.00000 149 -3.7533 2.00000 150 -3.7474 2.00000 151 -3.6510 2.00000 152 -3.6428 2.00000 153 -3.4421 2.00000 154 -3.3628 2.00000 155 -2.4457 2.00000 156 -2.3758 2.00000 157 -2.1993 2.00000 158 -2.1051 2.00000 159 -1.8948 1.98617 160 -1.8629 1.88132 161 -1.7816 0.45984 162 -0.5676 0.00000 163 -0.0411 0.00000 164 -0.0332 0.00000 165 0.6384 0.00000 166 1.0240 0.00000 167 1.4715 0.00000 168 1.5864 0.00000 169 1.7657 0.00000 170 1.8740 0.00000 171 2.0415 0.00000 172 2.1694 0.00000 173 2.4487 0.00000 174 2.4707 0.00000 175 2.6618 0.00000 176 2.7055 0.00000 177 2.8210 0.00000 178 2.9031 0.00000 179 2.9579 0.00000 180 3.0631 0.00000 181 3.0790 0.00000 182 3.1842 0.00000 183 3.1902 0.00000 184 3.2928 0.00000 185 3.3505 0.00000 186 3.4732 0.00000 187 3.5287 0.00000 188 3.6218 0.00000 189 3.6754 0.00000 190 3.7886 0.00000 191 3.8237 0.00000 192 4.0089 0.00000 193 4.0314 0.00000 194 4.1591 0.00000 195 4.1741 0.00000 196 4.2449 0.00000 197 4.3291 0.00000 198 4.3481 0.00000 199 4.5027 0.00000 200 4.5928 0.00000 201 4.5995 0.00000 202 4.7216 0.00000 203 4.9310 0.00000 204 4.9394 0.00000 205 5.0085 0.00000 206 5.0877 0.00000 207 5.1320 0.00000 208 5.2406 0.00000 209 5.3168 0.00000 210 5.3439 0.00000 211 5.4081 0.00000 212 5.4230 0.00000 213 5.4652 0.00000 214 5.6224 0.00000 215 5.6243 0.00000 216 5.6669 0.00000 217 5.7163 0.00000 218 5.7202 0.00000 219 5.7852 0.00000 220 5.8736 0.00000 221 5.9071 0.00000 222 5.9336 0.00000 223 5.9820 0.00000 224 6.0502 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3238 2.00000 2 -28.3151 2.00000 3 -26.4060 2.00000 4 -26.4024 2.00000 5 -25.6394 2.00000 6 -25.6193 2.00000 7 -25.3726 2.00000 8 -25.3610 2.00000 9 -25.2221 2.00000 10 -25.1365 2.00000 11 -24.9546 2.00000 12 -24.9530 2.00000 13 -24.5331 2.00000 14 -24.5231 2.00000 15 -24.3881 2.00000 16 -24.3777 2.00000 17 -24.2202 2.00000 18 -24.2107 2.00000 19 -24.0416 2.00000 20 -24.0123 2.00000 21 -23.9316 2.00000 22 -23.8562 2.00000 23 -23.3319 2.00000 24 -23.3248 2.00000 25 -23.1016 2.00000 26 -23.0952 2.00000 27 -22.1650 2.00000 28 -22.1631 2.00000 29 -21.8370 2.00000 30 -21.8360 2.00000 31 -21.5309 2.00000 32 -21.4884 2.00000 33 -21.1661 2.00000 34 -21.1190 2.00000 35 -20.3020 2.00000 36 -20.2773 2.00000 37 -20.2566 2.00000 38 -20.2431 2.00000 39 -20.0475 2.00000 40 -20.0047 2.00000 41 -14.6453 2.00000 42 -14.4613 2.00000 43 -14.2867 2.00000 44 -14.2793 2.00000 45 -13.6775 2.00000 46 -13.5890 2.00000 47 -13.2781 2.00000 48 -13.2237 2.00000 49 -13.0085 2.00000 50 -12.9909 2.00000 51 -12.9132 2.00000 52 -12.7942 2.00000 53 -12.5167 2.00000 54 -12.3627 2.00000 55 -11.8467 2.00000 56 -11.8043 2.00000 57 -11.4804 2.00000 58 -11.4441 2.00000 59 -11.2586 2.00000 60 -11.2173 2.00000 61 -11.1634 2.00000 62 -11.0909 2.00000 63 -10.9971 2.00000 64 -10.9576 2.00000 65 -10.8049 2.00000 66 -10.7101 2.00000 67 -10.6812 2.00000 68 -10.6106 2.00000 69 -10.4926 2.00000 70 -10.4310 2.00000 71 -10.1668 2.00000 72 -10.0491 2.00000 73 -10.0156 2.00000 74 -9.9573 2.00000 75 -9.9300 2.00000 76 -9.9153 2.00000 77 -9.8207 2.00000 78 -9.7997 2.00000 79 -9.7162 2.00000 80 -9.6742 2.00000 81 -9.5536 2.00000 82 -9.4645 2.00000 83 -9.4565 2.00000 84 -9.3549 2.00000 85 -9.0959 2.00000 86 -8.8162 2.00000 87 -8.6746 2.00000 88 -8.5501 2.00000 89 -8.4880 2.00000 90 -8.4052 2.00000 91 -8.3434 2.00000 92 -8.3285 2.00000 93 -8.1985 2.00000 94 -8.1864 2.00000 95 -8.0907 2.00000 96 -8.0688 2.00000 97 -7.9764 2.00000 98 -7.9711 2.00000 99 -7.9627 2.00000 100 -7.9294 2.00000 101 -7.8662 2.00000 102 -7.8421 2.00000 103 -7.7715 2.00000 104 -7.7407 2.00000 105 -7.6951 2.00000 106 -7.6317 2.00000 107 -7.6224 2.00000 108 -7.5565 2.00000 109 -7.5474 2.00000 110 -7.5318 2.00000 111 -7.4786 2.00000 112 -7.4771 2.00000 113 -7.3845 2.00000 114 -7.3416 2.00000 115 -7.0053 2.00000 116 -6.9742 2.00000 117 -6.7608 2.00000 118 -6.7431 2.00000 119 -6.6824 2.00000 120 -6.6486 2.00000 121 -6.6428 2.00000 122 -6.6220 2.00000 123 -6.3658 2.00000 124 -6.3597 2.00000 125 -6.2262 2.00000 126 -6.1639 2.00000 127 -6.1362 2.00000 128 -6.0621 2.00000 129 -5.9376 2.00000 130 -5.9299 2.00000 131 -5.9128 2.00000 132 -5.9054 2.00000 133 -5.4211 2.00000 134 -5.3671 2.00000 135 -5.2260 2.00000 136 -5.1880 2.00000 137 -4.9899 2.00000 138 -4.9641 2.00000 139 -4.8438 2.00000 140 -4.7776 2.00000 141 -4.4968 2.00000 142 -4.4653 2.00000 143 -4.3250 2.00000 144 -4.2755 2.00000 145 -4.2195 2.00000 146 -4.2046 2.00000 147 -3.9034 2.00000 148 -3.9019 2.00000 149 -3.7414 2.00000 150 -3.7268 2.00000 151 -3.6604 2.00000 152 -3.6586 2.00000 153 -3.4130 2.00000 154 -3.3721 2.00000 155 -2.4185 2.00000 156 -2.3846 2.00000 157 -2.1721 2.00000 158 -2.1259 2.00000 159 -1.8933 1.98446 160 -1.8776 1.95168 161 -1.4393 0.00000 162 -0.6928 0.00000 163 0.0065 0.00000 164 0.2368 0.00000 165 0.4504 0.00000 166 0.9308 0.00000 167 1.1569 0.00000 168 1.5250 0.00000 169 1.6116 0.00000 170 1.8317 0.00000 171 2.1486 0.00000 172 2.3295 0.00000 173 2.4127 0.00000 174 2.5158 0.00000 175 2.6454 0.00000 176 2.7241 0.00000 177 2.8069 0.00000 178 2.9050 0.00000 179 3.1053 0.00000 180 3.1477 0.00000 181 3.2447 0.00000 182 3.3110 0.00000 183 3.3143 0.00000 184 3.3371 0.00000 185 3.3645 0.00000 186 3.4058 0.00000 187 3.5137 0.00000 188 3.6617 0.00000 189 3.7827 0.00000 190 3.8431 0.00000 191 3.8481 0.00000 192 3.9371 0.00000 193 4.0482 0.00000 194 4.1234 0.00000 195 4.1315 0.00000 196 4.3653 0.00000 197 4.4634 0.00000 198 4.5016 0.00000 199 4.5519 0.00000 200 4.6212 0.00000 201 4.6739 0.00000 202 4.7527 0.00000 203 4.8230 0.00000 204 4.8422 0.00000 205 4.8750 0.00000 206 5.0293 0.00000 207 5.0531 0.00000 208 5.1693 0.00000 209 5.1774 0.00000 210 5.3024 0.00000 211 5.4087 0.00000 212 5.4193 0.00000 213 5.4723 0.00000 214 5.5006 0.00000 215 5.5853 0.00000 216 5.5897 0.00000 217 5.6814 0.00000 218 5.8114 0.00000 219 5.8216 0.00000 220 5.8598 0.00000 221 5.9284 0.00000 222 5.9284 0.00000 223 6.0065 0.00000 224 6.0945 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3217 2.00000 2 -28.3217 2.00000 3 -26.4044 2.00000 4 -26.4044 2.00000 5 -25.6258 2.00000 6 -25.6258 2.00000 7 -25.3972 2.00000 8 -25.3972 2.00000 9 -25.1262 2.00000 10 -25.1262 2.00000 11 -24.9660 2.00000 12 -24.9660 2.00000 13 -24.4766 2.00000 14 -24.4766 2.00000 15 -24.3840 2.00000 16 -24.3834 2.00000 17 -24.1633 2.00000 18 -24.1633 2.00000 19 -24.1390 2.00000 20 -24.1390 2.00000 21 -23.9085 2.00000 22 -23.9085 2.00000 23 -23.3254 2.00000 24 -23.3254 2.00000 25 -23.1005 2.00000 26 -23.1005 2.00000 27 -22.1670 2.00000 28 -22.1670 2.00000 29 -21.8109 2.00000 30 -21.8108 2.00000 31 -21.5301 2.00000 32 -21.5300 2.00000 33 -21.1499 2.00000 34 -21.1499 2.00000 35 -20.2947 2.00000 36 -20.2940 2.00000 37 -20.2320 2.00000 38 -20.2314 2.00000 39 -20.0340 2.00000 40 -20.0338 2.00000 41 -14.5066 2.00000 42 -14.5066 2.00000 43 -14.2834 2.00000 44 -14.2834 2.00000 45 -13.4203 2.00000 46 -13.4203 2.00000 47 -13.3377 2.00000 48 -13.3377 2.00000 49 -13.0478 2.00000 50 -13.0478 2.00000 51 -12.7406 2.00000 52 -12.7406 2.00000 53 -12.6093 2.00000 54 -12.6093 2.00000 55 -11.7071 2.00000 56 -11.7070 2.00000 57 -11.5272 2.00000 58 -11.5272 2.00000 59 -11.3449 2.00000 60 -11.3449 2.00000 61 -11.2290 2.00000 62 -11.2290 2.00000 63 -11.0009 2.00000 64 -11.0009 2.00000 65 -10.7594 2.00000 66 -10.7591 2.00000 67 -10.6368 2.00000 68 -10.6368 2.00000 69 -10.5570 2.00000 70 -10.5570 2.00000 71 -10.1197 2.00000 72 -10.1197 2.00000 73 -9.9824 2.00000 74 -9.9824 2.00000 75 -9.8986 2.00000 76 -9.8986 2.00000 77 -9.6972 2.00000 78 -9.6972 2.00000 79 -9.6453 2.00000 80 -9.6452 2.00000 81 -9.5958 2.00000 82 -9.5958 2.00000 83 -9.4659 2.00000 84 -9.4658 2.00000 85 -8.9511 2.00000 86 -8.9510 2.00000 87 -8.5515 2.00000 88 -8.5515 2.00000 89 -8.4266 2.00000 90 -8.4266 2.00000 91 -8.3117 2.00000 92 -8.3116 2.00000 93 -8.2682 2.00000 94 -8.2682 2.00000 95 -8.0898 2.00000 96 -8.0897 2.00000 97 -7.9790 2.00000 98 -7.9789 2.00000 99 -7.8686 2.00000 100 -7.8686 2.00000 101 -7.8216 2.00000 102 -7.8216 2.00000 103 -7.6761 2.00000 104 -7.6761 2.00000 105 -7.6419 2.00000 106 -7.6419 2.00000 107 -7.5625 2.00000 108 -7.5624 2.00000 109 -7.5466 2.00000 110 -7.5465 2.00000 111 -7.5266 2.00000 112 -7.5263 2.00000 113 -7.3480 2.00000 114 -7.3480 2.00000 115 -7.0679 2.00000 116 -7.0678 2.00000 117 -6.8197 2.00000 118 -6.8196 2.00000 119 -6.6557 2.00000 120 -6.6557 2.00000 121 -6.6048 2.00000 122 -6.6045 2.00000 123 -6.4112 2.00000 124 -6.4110 2.00000 125 -6.1126 2.00000 126 -6.1125 2.00000 127 -6.0634 2.00000 128 -6.0634 2.00000 129 -5.9453 2.00000 130 -5.9453 2.00000 131 -5.8472 2.00000 132 -5.8471 2.00000 133 -5.3341 2.00000 134 -5.3341 2.00000 135 -5.2256 2.00000 136 -5.2256 2.00000 137 -4.9809 2.00000 138 -4.9809 2.00000 139 -4.7738 2.00000 140 -4.7738 2.00000 141 -4.4734 2.00000 142 -4.4734 2.00000 143 -4.3202 2.00000 144 -4.3201 2.00000 145 -4.2151 2.00000 146 -4.2150 2.00000 147 -3.8972 2.00000 148 -3.8967 2.00000 149 -3.7240 2.00000 150 -3.7235 2.00000 151 -3.6772 2.00000 152 -3.6768 2.00000 153 -3.3972 2.00000 154 -3.3972 2.00000 155 -2.4046 2.00000 156 -2.4042 2.00000 157 -2.1526 2.00000 158 -2.1521 2.00000 159 -1.8828 1.96630 160 -1.8821 1.96451 161 -1.3810 0.00000 162 -1.3810 0.00000 163 0.3051 0.00000 164 0.3051 0.00000 165 1.0955 0.00000 166 1.0955 0.00000 167 1.1535 0.00000 168 1.1535 0.00000 169 1.6722 0.00000 170 1.6722 0.00000 171 1.9962 0.00000 172 1.9962 0.00000 173 2.4462 0.00000 174 2.4462 0.00000 175 2.7424 0.00000 176 2.7425 0.00000 177 2.9363 0.00000 178 2.9363 0.00000 179 3.1140 0.00000 180 3.1140 0.00000 181 3.1981 0.00000 182 3.1981 0.00000 183 3.2827 0.00000 184 3.2827 0.00000 185 3.3808 0.00000 186 3.3808 0.00000 187 3.6167 0.00000 188 3.6167 0.00000 189 3.7069 0.00000 190 3.7070 0.00000 191 3.9707 0.00000 192 3.9707 0.00000 193 4.2280 0.00000 194 4.2281 0.00000 195 4.2885 0.00000 196 4.2885 0.00000 197 4.4177 0.00000 198 4.4177 0.00000 199 4.4778 0.00000 200 4.4778 0.00000 201 4.7145 0.00000 202 4.7147 0.00000 203 4.8104 0.00000 204 4.8105 0.00000 205 4.9513 0.00000 206 4.9513 0.00000 207 5.0455 0.00000 208 5.0455 0.00000 209 5.0941 0.00000 210 5.0942 0.00000 211 5.3185 0.00000 212 5.3186 0.00000 213 5.4434 0.00000 214 5.4435 0.00000 215 5.6321 0.00000 216 5.6322 0.00000 217 5.6978 0.00000 218 5.6979 0.00000 219 5.7417 0.00000 220 5.7417 0.00000 221 5.8904 0.00000 222 5.8904 0.00000 223 5.9174 0.00000 224 5.9175 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3204 2.00000 2 -28.3185 2.00000 3 -26.4047 2.00000 4 -26.4038 2.00000 5 -25.6357 2.00000 6 -25.6122 2.00000 7 -25.4057 2.00000 8 -25.3970 2.00000 9 -25.1315 2.00000 10 -25.1110 2.00000 11 -25.0176 2.00000 12 -24.9410 2.00000 13 -24.5393 2.00000 14 -24.5315 2.00000 15 -24.3834 2.00000 16 -24.3824 2.00000 17 -24.2189 2.00000 18 -24.2113 2.00000 19 -24.0422 2.00000 20 -24.0071 2.00000 21 -23.9211 2.00000 22 -23.8647 2.00000 23 -23.3291 2.00000 24 -23.3273 2.00000 25 -23.1044 2.00000 26 -23.0928 2.00000 27 -22.1641 2.00000 28 -22.1640 2.00000 29 -21.8440 2.00000 30 -21.8330 2.00000 31 -21.5230 2.00000 32 -21.4859 2.00000 33 -21.1762 2.00000 34 -21.1152 2.00000 35 -20.3026 2.00000 36 -20.2811 2.00000 37 -20.2522 2.00000 38 -20.2435 2.00000 39 -20.0508 2.00000 40 -20.0009 2.00000 41 -14.5966 2.00000 42 -14.5473 2.00000 43 -14.2885 2.00000 44 -14.2782 2.00000 45 -13.5924 2.00000 46 -13.4469 2.00000 47 -13.3128 2.00000 48 -13.2900 2.00000 49 -13.0875 2.00000 50 -13.0606 2.00000 51 -12.8833 2.00000 52 -12.8160 2.00000 53 -12.5510 2.00000 54 -12.3771 2.00000 55 -11.7262 2.00000 56 -11.6310 2.00000 57 -11.5292 2.00000 58 -11.5245 2.00000 59 -11.3264 2.00000 60 -11.2249 2.00000 61 -11.1617 2.00000 62 -11.0746 2.00000 63 -10.9836 2.00000 64 -10.9477 2.00000 65 -10.7926 2.00000 66 -10.7363 2.00000 67 -10.7208 2.00000 68 -10.6262 2.00000 69 -10.5028 2.00000 70 -10.4618 2.00000 71 -10.0894 2.00000 72 -10.0449 2.00000 73 -9.9725 2.00000 74 -9.9540 2.00000 75 -9.9345 2.00000 76 -9.9248 2.00000 77 -9.8324 2.00000 78 -9.7532 2.00000 79 -9.7011 2.00000 80 -9.6078 2.00000 81 -9.6027 2.00000 82 -9.5211 2.00000 83 -9.4410 2.00000 84 -9.3850 2.00000 85 -9.0311 2.00000 86 -9.0042 2.00000 87 -8.6571 2.00000 88 -8.5342 2.00000 89 -8.4584 2.00000 90 -8.4487 2.00000 91 -8.4021 2.00000 92 -8.3023 2.00000 93 -8.1937 2.00000 94 -8.1422 2.00000 95 -8.1374 2.00000 96 -8.0334 2.00000 97 -7.9925 2.00000 98 -7.9694 2.00000 99 -7.9507 2.00000 100 -7.9441 2.00000 101 -7.8387 2.00000 102 -7.8037 2.00000 103 -7.7199 2.00000 104 -7.7100 2.00000 105 -7.6803 2.00000 106 -7.6406 2.00000 107 -7.5883 2.00000 108 -7.5433 2.00000 109 -7.5206 2.00000 110 -7.5107 2.00000 111 -7.4878 2.00000 112 -7.4627 2.00000 113 -7.4050 2.00000 114 -7.3288 2.00000 115 -7.1187 2.00000 116 -7.0400 2.00000 117 -6.8649 2.00000 118 -6.7546 2.00000 119 -6.6646 2.00000 120 -6.6461 2.00000 121 -6.6267 2.00000 122 -6.5356 2.00000 123 -6.4341 2.00000 124 -6.2554 2.00000 125 -6.2027 2.00000 126 -6.1804 2.00000 127 -6.1283 2.00000 128 -6.1278 2.00000 129 -5.9445 2.00000 130 -5.9403 2.00000 131 -5.9098 2.00000 132 -5.8912 2.00000 133 -5.4482 2.00000 134 -5.3282 2.00000 135 -5.2087 2.00000 136 -5.1744 2.00000 137 -4.9756 2.00000 138 -4.9604 2.00000 139 -4.8453 2.00000 140 -4.8100 2.00000 141 -4.5118 2.00000 142 -4.4355 2.00000 143 -4.3484 2.00000 144 -4.2823 2.00000 145 -4.2149 2.00000 146 -4.1909 2.00000 147 -3.9095 2.00000 148 -3.8911 2.00000 149 -3.7647 2.00000 150 -3.7091 2.00000 151 -3.6842 2.00000 152 -3.6556 2.00000 153 -3.3994 2.00000 154 -3.3725 2.00000 155 -2.4377 2.00000 156 -2.3763 2.00000 157 -2.1739 2.00000 158 -2.1165 2.00000 159 -1.8869 1.97486 160 -1.8803 1.95993 161 -1.1382 0.00000 162 -1.0703 0.00000 163 -0.1167 0.00000 164 0.0548 0.00000 165 0.7765 0.00000 166 0.9957 0.00000 167 1.3568 0.00000 168 1.5854 0.00000 169 1.7986 0.00000 170 1.8921 0.00000 171 2.0272 0.00000 172 2.0767 0.00000 173 2.5132 0.00000 174 2.5309 0.00000 175 2.6002 0.00000 176 2.7503 0.00000 177 2.8063 0.00000 178 2.8512 0.00000 179 3.0193 0.00000 180 3.0580 0.00000 181 3.2018 0.00000 182 3.2405 0.00000 183 3.2873 0.00000 184 3.3411 0.00000 185 3.3872 0.00000 186 3.3912 0.00000 187 3.5942 0.00000 188 3.6124 0.00000 189 3.6894 0.00000 190 3.7330 0.00000 191 3.8433 0.00000 192 3.8462 0.00000 193 4.0879 0.00000 194 4.1928 0.00000 195 4.2961 0.00000 196 4.3015 0.00000 197 4.4266 0.00000 198 4.4837 0.00000 199 4.5680 0.00000 200 4.6020 0.00000 201 4.6995 0.00000 202 4.8240 0.00000 203 4.8430 0.00000 204 4.9425 0.00000 205 4.9798 0.00000 206 4.9833 0.00000 207 5.0388 0.00000 208 5.1438 0.00000 209 5.2555 0.00000 210 5.2937 0.00000 211 5.3852 0.00000 212 5.3932 0.00000 213 5.5020 0.00000 214 5.5089 0.00000 215 5.5639 0.00000 216 5.6225 0.00000 217 5.6624 0.00000 218 5.6904 0.00000 219 5.7691 0.00000 220 5.8264 0.00000 221 5.8456 0.00000 222 5.9115 0.00000 223 5.9694 0.00000 224 5.9815 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.682 30.958 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.040 0.023 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.040 0.001 0.006 0.098 -0.009 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.023 -0.002 0.004 -0.009 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.017 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.020 -0.001 -0.013 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289270 Edisp (eV): -5.25751 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78936.39062 79151.70952-85686.48157 -315.54223 527.29181 129.67134 Hartree 83738.42390 84001.29890-78054.43100 -125.24584 247.38319 99.58323 E(xc) -1470.17086 -1470.30850 -1473.14386 -0.95909 1.51215 0.22882 Local ************************159392.17946 392.79554 -706.92469 -230.14222 n-local -843.91820 -837.23639 -853.58222 -2.40581 1.81937 0.68795 augment 206.62226 210.40789 219.00253 3.10015 -4.49646 0.17898 Kinetic 6061.18468 6101.81296 6247.23391 48.45895 -66.75710 -0.11938 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70189 -6.69771 -5.86287 0.03487 0.13127 -0.07120 ------------------------------------------------------------------------------------- Total 3.14552 -1.86964 -2.34698 0.23655 -0.04045 0.01751 in kB 2.71522 -1.61388 -2.02592 0.20419 -0.03491 0.01512 external pressure = -0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.352E+01 -.443E+00 0.148E+03 -.270E+01 0.684E+00 -.149E+03 -.818E+00 -.246E+00 0.136E+01 0.749E-03 0.247E-03 0.349E-01 0.352E+01 -.444E+00 0.148E+03 -.270E+01 0.684E+00 -.149E+03 -.818E+00 -.246E+00 0.136E+01 0.414E-03 0.198E-02 0.350E-01 0.274E+01 -.240E+01 -.279E+03 -.297E+01 0.183E+01 0.277E+03 0.236E+00 0.568E+00 0.126E+01 0.669E-04 0.105E-03 0.258E-01 0.274E+01 -.240E+01 -.279E+03 -.297E+01 0.183E+01 0.277E+03 0.236E+00 0.568E+00 0.126E+01 0.648E-04 0.140E-03 0.259E-01 -.666E+01 -.109E+02 -.290E+03 0.530E+01 0.125E+02 0.284E+03 0.135E+01 -.158E+01 0.552E+01 -.399E-03 0.125E-02 0.989E-01 0.476E+01 0.478E+01 0.994E+03 -.618E+01 -.736E+01 -.100E+04 0.143E+01 0.259E+01 0.625E+01 -.346E-02 0.808E-02 0.878E-01 -.666E+01 -.109E+02 -.290E+03 0.530E+01 0.125E+02 0.284E+03 0.135E+01 -.158E+01 0.552E+01 -.352E-03 0.155E-02 0.992E-01 0.476E+01 0.478E+01 0.994E+03 -.618E+01 -.736E+01 -.100E+04 0.143E+01 0.259E+01 0.625E+01 -.255E-02 0.795E-02 0.760E-01 -.187E+03 0.105E+03 -.198E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.207E+02 0.887E+01 -.335E-02 -.902E-02 0.984E-01 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.186E+03 -.113E+04 0.323E+02 -.281E+02 0.160E+02 -.543E-02 0.412E-01 0.427E-01 -.187E+03 0.105E+03 -.198E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.207E+02 0.887E+01 -.333E-02 -.911E-02 0.979E-01 0.210E+03 -.158E+03 0.111E+04 -.242E+03 0.186E+03 -.113E+04 0.323E+02 -.281E+02 0.160E+02 -.127E-01 0.524E-01 0.436E-01 -.329E+02 -.995E+02 -.834E+03 0.366E+02 0.112E+03 0.866E+03 -.366E+01 -.127E+02 -.315E+02 -.109E-01 0.303E-02 0.778E-01 -.636E+01 0.226E+03 0.127E+04 0.746E+01 -.266E+03 -.130E+04 -.109E+01 0.402E+02 0.357E+02 -.710E-02 -.393E-02 -.393E-01 -.329E+02 -.995E+02 -.834E+03 0.366E+02 0.112E+03 0.866E+03 -.366E+01 -.127E+02 -.315E+02 -.109E-01 0.319E-02 0.779E-01 -.636E+01 0.226E+03 0.127E+04 0.746E+01 -.266E+03 -.130E+04 -.109E+01 0.402E+02 0.357E+02 -.718E-02 0.816E-02 -.351E-01 0.781E+01 -.188E+03 0.736E+02 -.984E+01 0.225E+03 -.108E+03 0.204E+01 -.373E+02 0.342E+02 -.385E-03 -.173E-01 0.826E-01 0.557E+02 0.106E+03 0.493E+03 -.608E+02 -.120E+03 -.463E+03 0.511E+01 0.136E+02 -.297E+02 -.692E-02 -.148E-01 0.123E+00 0.781E+01 -.188E+03 0.736E+02 -.984E+01 0.225E+03 -.108E+03 0.204E+01 -.373E+02 0.342E+02 -.265E-03 -.164E-01 0.827E-01 0.557E+02 0.106E+03 0.493E+03 -.608E+02 -.120E+03 -.463E+03 0.511E+01 0.136E+02 -.297E+02 -.484E-02 -.837E-02 0.110E+00 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.537E+01 -.408E-02 -.737E-03 0.868E-01 -.241E+03 -.969E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.699E+01 0.376E-01 0.309E-01 0.530E-01 0.174E+03 0.148E+03 -.259E+03 -.207E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.537E+01 -.401E-02 -.697E-03 0.873E-01 -.241E+03 -.969E+02 0.104E+04 0.276E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.699E+01 0.293E-01 0.236E-01 0.500E-01 -.172E+02 -.230E+02 0.222E+03 0.808E+01 0.246E+02 -.261E+03 0.911E+01 -.156E+01 0.385E+02 0.871E-02 0.623E-02 0.914E-01 0.220E+02 0.360E+02 0.586E+03 -.145E+02 -.471E+02 -.560E+03 -.749E+01 0.111E+02 -.265E+02 -.154E-02 0.949E-02 0.123E+00 -.172E+02 -.230E+02 0.222E+03 0.808E+01 0.246E+02 -.261E+03 0.911E+01 -.156E+01 0.385E+02 0.909E-02 0.795E-02 0.904E-01 0.220E+02 0.360E+02 0.586E+03 -.145E+02 -.471E+02 -.560E+03 -.749E+01 0.111E+02 -.265E+02 -.577E-02 0.181E-01 0.124E+00 -.341E+02 0.293E+02 0.676E+02 0.714E+02 -.386E+02 -.481E+02 -.374E+02 0.932E+01 -.197E+02 0.175E-01 -.294E-01 0.129E+00 0.523E+02 -.558E+02 0.771E+03 -.773E+02 0.661E+02 -.763E+03 0.250E+02 -.103E+02 -.812E+01 0.183E-02 0.368E-01 0.668E-01 -.341E+02 0.293E+02 0.676E+02 0.714E+02 -.386E+02 -.481E+02 -.374E+02 0.932E+01 -.197E+02 0.179E-01 -.312E-01 0.129E+00 0.523E+02 -.558E+02 0.771E+03 -.773E+02 0.661E+02 -.763E+03 0.250E+02 -.103E+02 -.812E+01 -.177E-02 0.251E-01 0.676E-01 0.492E+02 -.261E+02 0.185E+03 -.700E+02 0.405E+02 -.157E+03 0.208E+02 -.145E+02 -.284E+02 0.278E-03 0.892E-02 0.105E+00 -.541E+02 -.797E+01 0.507E+03 0.394E+02 -.690E+01 -.483E+03 0.147E+02 0.149E+02 -.250E+02 0.712E-02 -.609E-02 0.119E+00 0.492E+02 -.261E+02 0.185E+03 -.700E+02 0.405E+02 -.157E+03 0.208E+02 -.145E+02 -.284E+02 0.222E-03 0.104E-01 0.110E+00 -.541E+02 -.797E+01 0.507E+03 0.394E+02 -.690E+01 -.483E+03 0.147E+02 0.149E+02 -.250E+02 0.406E-02 -.553E-02 0.114E+00 0.676E+01 -.236E+01 -.750E+03 -.235E+02 0.408E+01 0.777E+03 0.168E+02 -.173E+01 -.274E+02 -.198E-01 -.156E-02 0.866E-01 0.120E+02 0.622E+01 -.108E+04 -.288E+02 0.131E+02 0.111E+04 0.168E+02 -.193E+02 -.274E+02 -.153E-02 0.492E-02 0.663E-01 0.676E+01 -.236E+01 -.750E+03 -.235E+02 0.408E+01 0.777E+03 0.168E+02 -.173E+01 -.274E+02 -.198E-01 -.145E-02 0.865E-01 0.120E+02 0.622E+01 -.108E+04 -.288E+02 0.131E+02 0.111E+04 0.168E+02 -.193E+02 -.274E+02 -.156E-02 0.493E-02 0.664E-01 0.589E+01 0.936E+00 -.808E+03 0.824E+01 0.145E+01 0.836E+03 -.141E+02 -.234E+01 -.278E+02 -.216E-01 -.298E-03 0.970E-01 -.301E+02 0.189E+02 -.106E+04 0.667E+02 -.116E+02 0.107E+04 -.367E+02 -.726E+01 -.105E+02 0.804E-02 -.179E-01 0.597E-01 0.589E+01 0.936E+00 -.808E+03 0.824E+01 0.145E+01 0.836E+03 -.141E+02 -.234E+01 -.278E+02 -.216E-01 -.417E-03 0.971E-01 -.301E+02 0.189E+02 -.106E+04 0.667E+02 -.116E+02 0.107E+04 -.367E+02 -.726E+01 -.105E+02 0.805E-02 -.179E-01 0.596E-01 -.175E+02 -.441E+02 -.109E+04 0.347E+02 0.541E+02 0.105E+04 -.172E+02 -.101E+02 0.368E+02 -.306E-01 -.106E-01 0.464E-01 0.701E+01 -.690E+01 -.421E+03 -.586E+01 0.189E+02 0.447E+03 -.116E+01 -.120E+02 -.257E+02 -.374E-02 -.109E-02 0.105E+00 -.175E+02 -.441E+02 -.109E+04 0.347E+02 0.541E+02 0.105E+04 -.172E+02 -.101E+02 0.368E+02 -.306E-01 -.107E-01 0.464E-01 0.701E+01 -.690E+01 -.421E+03 -.586E+01 0.189E+02 0.447E+03 -.116E+01 -.120E+02 -.257E+02 -.371E-02 -.131E-02 0.105E+00 0.141E+02 -.430E+02 -.310E+02 -.165E+02 0.484E+02 0.368E+02 0.239E+01 -.539E+01 -.579E+01 0.311E-03 0.837E-03 0.172E-01 0.243E+01 0.153E+02 0.173E+03 -.630E+00 -.183E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 -.197E-02 0.205E-02 0.166E-01 0.141E+02 -.430E+02 -.310E+02 -.165E+02 0.484E+02 0.368E+02 0.239E+01 -.539E+01 -.579E+01 0.333E-03 0.950E-03 0.171E-01 0.244E+01 0.153E+02 0.173E+03 -.630E+00 -.183E+02 -.178E+03 -.182E+01 0.299E+01 0.479E+01 -.363E-02 0.430E-02 0.178E-01 -.461E+02 0.339E+02 -.130E+01 0.518E+02 -.388E+02 0.454E+01 -.568E+01 0.497E+01 -.322E+01 0.763E-03 -.297E-03 0.171E-01 0.383E+02 -.226E+02 0.129E+03 -.434E+02 0.276E+02 -.131E+03 0.502E+01 -.502E+01 0.190E+01 0.867E-03 -.211E-02 0.195E-01 -.461E+02 0.339E+02 -.130E+01 0.518E+02 -.388E+02 0.454E+01 -.568E+01 0.497E+01 -.322E+01 0.831E-03 -.213E-04 0.171E-01 0.383E+02 -.226E+02 0.129E+03 -.434E+02 0.276E+02 -.131E+03 0.502E+01 -.502E+01 0.190E+01 0.340E-03 -.348E-03 0.185E-01 0.513E+02 0.509E+02 0.550E+02 -.569E+02 -.562E+02 -.581E+02 0.557E+01 0.535E+01 0.308E+01 0.890E-03 -.203E-02 0.191E-01 -.363E+02 -.215E+02 0.114E+03 0.426E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.648E+00 -.200E-02 0.658E-03 0.148E-01 0.513E+02 0.509E+02 0.550E+02 -.569E+02 -.562E+02 -.581E+02 0.557E+01 0.535E+01 0.308E+01 0.961E-03 -.242E-02 0.191E-01 -.363E+02 -.215E+02 0.114E+03 0.426E+02 0.251E+02 -.114E+03 -.626E+01 -.357E+01 -.648E+00 -.304E-02 -.100E-02 0.158E-01 0.344E+02 -.614E+02 0.198E+02 -.379E+02 0.688E+02 -.202E+02 0.345E+01 -.743E+01 0.452E+00 0.712E-03 -.170E-03 0.193E-01 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.823E+00 0.581E+01 0.454E+01 0.107E-02 0.880E-02 0.105E-01 0.344E+02 -.614E+02 0.198E+02 -.379E+02 0.688E+02 -.202E+02 0.345E+01 -.743E+01 0.452E+00 0.773E-03 -.386E-03 0.196E-01 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.823E+00 0.581E+01 0.454E+01 0.102E-03 0.565E-02 0.104E-01 -.678E+02 -.908E+01 0.652E+02 0.753E+02 0.916E+01 -.674E+02 -.755E+01 -.864E-01 0.222E+01 0.102E-02 0.613E-03 0.184E-01 -.187E+01 -.275E+01 0.159E+03 -.111E+01 0.327E+01 -.163E+03 0.298E+01 -.510E+00 0.458E+01 0.622E-02 -.975E-03 0.205E-01 -.678E+02 -.908E+01 0.652E+02 0.753E+02 0.916E+01 -.674E+02 -.755E+01 -.864E-01 0.222E+01 0.119E-02 0.937E-03 0.192E-01 -.187E+01 -.275E+01 0.159E+03 -.111E+01 0.327E+01 -.163E+03 0.298E+01 -.510E+00 0.458E+01 0.466E-02 -.904E-03 0.186E-01 0.304E+02 0.321E+02 0.828E+02 -.328E+02 -.365E+02 -.868E+02 0.238E+01 0.432E+01 0.398E+01 -.261E-03 0.430E-03 0.188E-01 -.607E+02 -.378E+02 0.109E+03 0.674E+02 0.420E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.286E-03 -.455E-03 0.179E-01 0.304E+02 0.321E+02 0.828E+02 -.328E+02 -.365E+02 -.868E+02 0.238E+01 0.432E+01 0.398E+01 -.387E-03 0.398E-03 0.200E-01 -.607E+02 -.378E+02 0.109E+03 0.674E+02 0.420E+02 -.110E+03 -.678E+01 -.418E+01 0.131E+01 0.176E-03 -.755E-03 0.173E-01 0.543E+01 -.162E+02 -.443E+02 -.674E+01 0.201E+02 0.390E+02 0.135E+01 -.391E+01 0.534E+01 -.796E-03 -.426E-03 0.164E-01 0.152E+02 0.672E+02 -.154E+03 -.159E+02 -.747E+02 0.152E+03 0.708E+00 0.753E+01 0.192E+01 -.536E-04 0.642E-04 0.119E-01 0.543E+01 -.162E+02 -.443E+02 -.674E+01 0.201E+02 0.390E+02 0.135E+01 -.391E+01 0.534E+01 -.793E-03 -.402E-03 0.164E-01 0.152E+02 0.672E+02 -.154E+03 -.159E+02 -.747E+02 0.152E+03 0.708E+00 0.753E+01 0.192E+01 -.541E-04 0.620E-04 0.119E-01 -.492E+02 0.144E+02 -.980E+02 0.553E+02 -.183E+02 0.964E+02 -.607E+01 0.386E+01 0.162E+01 -.299E-03 -.910E-03 0.148E-01 -.480E+02 -.152E+02 -.141E+03 0.537E+02 0.173E+02 0.137E+03 -.575E+01 -.210E+01 0.365E+01 -.771E-03 0.222E-04 0.128E-01 -.492E+02 0.144E+02 -.980E+02 0.553E+02 -.183E+02 0.964E+02 -.607E+01 0.386E+01 0.162E+01 -.297E-03 -.879E-03 0.148E-01 -.480E+02 -.152E+02 -.141E+03 0.537E+02 0.173E+02 0.137E+03 -.575E+01 -.210E+01 0.365E+01 -.769E-03 0.311E-04 0.128E-01 0.417E+02 0.186E+02 -.111E+03 -.473E+02 -.226E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 0.729E-04 0.105E-02 0.155E-01 0.723E+02 -.290E+02 -.206E+03 -.797E+02 0.321E+02 0.209E+03 0.738E+01 -.309E+01 -.239E+01 0.138E-02 -.814E-03 0.794E-02 0.417E+02 0.186E+02 -.111E+03 -.473E+02 -.226E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 0.742E-04 0.103E-02 0.155E-01 0.723E+02 -.290E+02 -.206E+03 -.797E+02 0.321E+02 0.209E+03 0.738E+01 -.309E+01 -.239E+01 0.138E-02 -.817E-03 0.794E-02 -.370E+01 -.174E+02 -.510E+02 0.481E+01 0.215E+02 0.455E+02 -.113E+01 -.404E+01 0.544E+01 -.133E-02 -.398E-03 0.161E-01 0.499E+01 0.494E+02 -.130E+03 -.662E+01 -.554E+02 0.126E+03 0.161E+01 0.596E+01 0.391E+01 0.568E-03 0.650E-03 0.124E-01 -.370E+01 -.174E+02 -.510E+02 0.481E+01 0.215E+02 0.455E+02 -.113E+01 -.404E+01 0.544E+01 -.132E-02 -.424E-03 0.162E-01 0.499E+01 0.494E+02 -.130E+03 -.662E+01 -.554E+02 0.126E+03 0.161E+01 0.596E+01 0.391E+01 0.570E-03 0.649E-03 0.124E-01 0.643E+02 -.435E+02 -.221E+03 -.707E+02 0.477E+02 0.225E+03 0.637E+01 -.418E+01 -.358E+01 0.258E-02 -.331E-02 -.568E-03 0.383E+02 0.661E+01 -.649E+01 -.448E+02 -.772E+01 0.221E+01 0.658E+01 0.112E+01 0.424E+01 0.976E-05 0.199E-03 0.171E-01 0.643E+02 -.435E+02 -.221E+03 -.707E+02 0.477E+02 0.225E+03 0.637E+01 -.418E+01 -.358E+01 0.258E-02 -.331E-02 -.566E-03 0.383E+02 0.661E+01 -.649E+01 -.448E+02 -.772E+01 0.221E+01 0.658E+01 0.112E+01 0.424E+01 0.197E-04 0.154E-03 0.171E-01 -.324E+02 0.514E+02 -.240E+03 0.356E+02 -.570E+02 0.245E+03 -.322E+01 0.566E+01 -.533E+01 -.334E-02 0.262E-02 -.305E-02 -.317E+02 0.216E+02 -.106E+02 0.379E+02 -.242E+02 0.675E+01 -.623E+01 0.260E+01 0.378E+01 -.198E-03 -.338E-04 0.171E-01 -.324E+02 0.514E+02 -.240E+03 0.356E+02 -.570E+02 0.245E+03 -.322E+01 0.566E+01 -.533E+01 -.334E-02 0.262E-02 -.305E-02 -.317E+02 0.216E+02 -.106E+02 0.379E+02 -.242E+02 0.675E+01 -.623E+01 0.260E+01 0.378E+01 -.199E-03 0.305E-05 0.172E-01 ----------------------------------------------------------------------------------------------- 0.222E+02 0.527E+02 0.103E+03 -.774E-12 0.167E-12 -.423E-11 -.221E+02 -.528E+02 -.107E+03 -.950E-01 0.112E+00 0.441E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15466 -0.10424 15.12513 0.020209 -0.000544 -0.008330 3.45057 4.84606 15.12513 0.020209 -0.000544 -0.008330 6.92563 9.12175 21.19032 0.002390 -0.022224 0.009752 3.32040 4.17145 21.19032 0.002390 -0.022224 0.009752 3.17109 8.15511 18.90257 -0.000824 0.012126 -0.017984 3.83225 1.60895 12.60889 0.009087 0.024764 -0.010846 6.77632 3.20482 18.90257 -0.000824 0.012126 -0.017984 0.22701 6.55925 12.60889 0.009087 0.024764 -0.010846 0.81996 2.40933 18.72704 0.005585 -0.005100 -0.005890 6.36719 7.55113 12.36817 0.026565 -0.032494 0.016019 4.42519 7.35963 18.72704 0.005585 -0.005100 -0.005890 2.76196 2.60084 12.36817 0.026565 -0.032494 0.016019 3.24331 8.79856 20.31760 0.012837 -0.009115 0.013472 3.86090 0.51004 11.67625 -0.002456 0.020080 0.036867 6.84854 3.84826 20.31760 0.012837 -0.009115 0.013472 0.25566 5.46033 11.67625 -0.002456 0.020080 0.036867 3.04897 9.21321 17.92796 0.003995 0.008368 -0.010729 3.60380 1.02157 14.05402 0.002223 -0.002589 -0.022478 6.65420 4.26291 17.92796 0.003995 0.008368 -0.010729 -0.00143 5.97186 14.05402 0.002223 -0.002589 -0.022478 2.02112 7.21477 18.91543 -0.009130 -0.000316 0.015316 5.16164 2.32960 12.69982 -0.011657 -0.008900 -0.010393 5.62636 2.26448 18.91543 -0.009130 -0.000316 0.015316 1.55641 7.27989 12.69982 -0.011657 -0.008900 -0.010393 1.24957 0.74443 16.43700 -0.003755 -0.009464 -0.003337 5.38576 8.87832 14.29857 0.038000 -0.016631 -0.011662 4.85481 5.69472 16.43700 -0.003755 -0.009464 -0.003337 1.78053 3.92803 14.29857 0.038000 -0.016631 -0.011662 2.01494 5.05014 16.78902 0.015784 -0.023064 -0.018903 4.86503 4.73232 13.75400 -0.006960 -0.016324 0.005375 5.62018 0.09984 16.78902 0.015784 -0.023064 -0.018903 1.25980 9.68262 13.75400 -0.006960 -0.016324 0.005375 0.52330 7.80368 15.84430 0.047904 -0.010930 0.009341 6.62640 1.92705 14.71599 0.000771 0.014928 -0.007088 4.12854 2.85338 15.84430 0.047904 -0.010930 0.009341 3.02116 6.87734 14.71599 0.000771 0.014928 -0.007088 1.18609 0.62870 20.58422 0.015926 -0.025046 -0.004100 1.30993 7.93996 21.91506 0.024558 -0.009612 0.007454 4.79133 5.57899 20.58422 0.015926 -0.025046 -0.004100 4.91517 2.98967 21.91506 0.024558 -0.009612 0.007454 1.70916 5.41285 20.77798 0.030492 0.027016 0.011446 2.00758 2.75442 22.07172 -0.031886 0.028760 0.013284 5.31440 0.46256 20.77798 0.030492 0.027016 0.011446 5.61282 7.70471 22.07172 -0.031886 0.028760 0.013284 3.43847 5.07020 23.14511 -0.009310 0.007037 -0.009884 3.25121 3.25237 19.42552 -0.012177 -0.027442 -0.032404 7.04370 0.11990 23.14511 -0.009310 0.007037 -0.009884 6.85645 8.20267 19.42552 -0.012177 -0.027442 -0.032404 0.97768 1.36642 17.13763 0.003839 -0.008938 -0.016454 5.71029 8.36126 13.45919 -0.010682 -0.005329 0.004628 4.58292 6.31671 17.13763 0.003839 -0.008938 -0.016454 2.10506 3.41096 13.45919 -0.010682 -0.005329 0.004628 1.92097 0.16069 16.84426 -0.007781 0.015928 0.006545 4.70900 9.56535 14.02823 -0.025022 0.013401 -0.008927 5.52621 5.11099 16.84426 -0.007781 0.015928 0.006545 1.10376 4.61505 14.02823 -0.025022 0.013401 -0.008927 1.34520 4.43802 16.42516 -0.031122 0.004634 0.005766 5.73866 5.21402 13.83863 -0.025273 -0.015135 -0.004802 4.95044 9.38832 16.42516 -0.031122 0.004634 0.005766 2.13342 0.26373 13.83863 -0.025273 -0.015135 -0.004802 1.58513 5.92879 16.72412 -0.014202 0.032591 0.004453 4.99107 3.94384 13.15344 -0.010264 0.012856 0.020138 5.19037 0.97850 16.72412 -0.014202 0.032591 0.004453 1.38584 8.89414 13.15344 -0.010264 0.012856 0.020138 1.47123 7.81035 15.56080 -0.046033 0.013774 -0.005692 6.05674 2.03921 13.84220 -0.002430 -0.005431 -0.010969 5.07646 2.86005 15.56080 -0.046033 0.013774 -0.005692 2.45151 6.98950 13.84220 -0.002430 -0.005431 -0.010969 0.16099 7.10215 15.18218 0.013120 -0.005821 -0.005436 0.23942 2.43736 14.54670 -0.003673 -0.008982 0.005013 3.76623 2.15185 15.18218 0.013120 -0.005821 -0.005436 3.84466 7.38766 14.54670 -0.003673 -0.008982 0.005013 0.99168 1.21632 19.77791 0.029748 0.021937 -0.000986 1.22740 6.98689 21.65887 -0.011659 -0.009597 0.020797 4.59692 6.16662 19.77791 0.029748 0.021937 -0.000986 4.83264 2.03659 21.65887 -0.011659 -0.009597 0.020797 2.00602 0.10391 20.35315 0.008114 0.003220 -0.006330 2.11850 8.22452 21.38692 -0.020456 -0.023861 0.026795 5.61126 5.05421 20.35315 0.008114 0.003220 -0.006330 5.72374 3.27423 21.38692 -0.020456 -0.023861 0.026795 0.90972 4.84197 20.54384 -0.016661 -0.000640 0.002095 1.14231 3.10769 22.34108 0.001274 0.012383 -0.025685 4.51495 -0.10833 20.54384 -0.016661 -0.000640 0.002095 4.74754 8.05799 22.34108 0.001274 0.012383 -0.025685 1.86909 6.00959 19.97339 -0.006464 0.013187 -0.014876 1.76742 1.94382 21.53152 -0.005470 -0.027558 0.013430 5.47433 1.05929 19.97339 -0.006464 0.013187 -0.014876 5.37265 6.89412 21.53152 -0.005470 -0.027558 0.013430 2.70163 5.53348 23.57884 -0.005426 0.001077 -0.015366 2.43398 3.10575 18.89143 0.032544 0.015596 0.013217 6.30686 0.58318 23.57884 -0.005426 0.001077 -0.015366 6.03922 8.05604 18.89143 0.032544 0.015596 0.013217 0.18289 -0.52795 23.78238 0.013316 -0.003735 0.012747 0.43984 7.86537 18.93693 -0.027510 0.031156 0.015603 3.78813 4.42234 23.78238 0.013316 -0.003735 0.012747 4.04508 2.91507 18.93693 -0.027510 0.031156 0.015603 ----------------------------------------------------------------------------------- total drift: 0.012666 0.002922 0.033100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6096998881 eV energy without entropy= -504.5997430640 energy(sigma->0) = -504.60472148 d Force = 0.9504946E-03[ 0.894E-03, 0.101E-02] d Energy = 0.9726656E-03-0.222E-04 d Force = 0.1079910E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1079911E+01-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000973 1 .order -0.000950 -0.001007 -0.000894 (g-gl).g = 0.523E-02 g.g = 0.534E-02 gl.gl = 0.389E-02 g(Force) = 0.534E-02 g(Stress)= 0.000E+00 ortho = 0.162E-03 gamma = 1.34593 trial = 0.18104 opt step = 0.72415 (harmonic = 1.61753) maximal distance =0.00563762 next E = -504.613225 (d E = -0.00450) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6127497E-02 (-0.3191154E+00) number of electron 319.9999996 magnetization augmentation part 24.2841116 magnetization free energy = -0.499346064855E+03 energy without entropy= -0.499334741548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6175657E-02 (-0.6726742E-02) number of electron 319.9999996 magnetization augmentation part 24.2891285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 free energy = -0.499352240512E+03 energy without entropy= -0.499342458701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8244935E-04 (-0.1713032E-03) number of electron 319.9999996 magnetization augmentation part 24.2781714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7953 0.9454 0.6453 free energy = -0.499352158063E+03 energy without entropy= -0.499338580355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9042442E-04 (-0.1578449E-03) number of electron 319.9999996 magnetization augmentation part 24.2947435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 1.8159 1.0015 0.2593 free energy = -0.499352248487E+03 energy without entropy= -0.499344811079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3903604E-03 (-0.6180854E-04) number of electron 319.9999996 magnetization augmentation part 24.2867651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 2.0523 0.9232 0.6383 0.2670 free energy = -0.499351858127E+03 energy without entropy= -0.499341289076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9500807E-05 (-0.1580210E-03) number of electron 319.9999996 magnetization augmentation part 24.2876150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 2.3216 1.0134 1.0134 0.2641 0.3242 free energy = -0.499351848626E+03 energy without entropy= -0.499341542165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3721653E-04 (-0.2231349E-04) number of electron 319.9999996 magnetization augmentation part 24.2860029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 2.4044 1.0381 1.0381 0.6353 0.2617 0.3380 free energy = -0.499351811409E+03 energy without entropy= -0.499340843681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3961068E-06 (-0.1349452E-05) number of electron 319.9999996 magnetization augmentation part 24.2860029 magnetization free energy = -0.499351811806E+03 energy without entropy= -0.499340910723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5511 2 -41.5511 3 -44.5356 4 -44.5356 5 -99.8886 6 -95.9864 7 -99.8886 8 -95.9860 9 -79.6782 10 -75.6667 11 -79.6783 12 -75.6671 13 -79.8996 14 -75.2675 15 -79.8996 16 -75.2672 17 -79.2289 18 -76.1442 19 -79.2289 20 -76.1442 21 -79.5639 22 -75.9110 23 -79.5639 24 -75.9106 25 -78.3683 26 -77.0490 27 -78.3683 28 -77.0491 29 -78.5726 30 -76.5343 31 -78.5726 32 -76.5342 33 -77.5195 34 -77.3353 35 -77.5194 36 -77.3354 37 -80.6249 38 -80.5787 39 -80.6249 40 -80.5787 41 -80.4936 42 -80.8324 43 -80.4936 44 -80.8324 45 -81.7183 46 -79.8156 47 -81.7183 48 -79.8156 49 -42.3039 50 -39.4828 51 -42.3039 52 -39.4827 53 -42.1117 54 -40.2758 55 -42.1117 56 -40.2758 57 -42.3527 58 -39.7643 59 -42.3527 60 -39.7643 61 -42.2436 62 -39.7077 63 -42.2436 64 -39.7076 65 -41.2544 66 -39.6214 67 -41.2543 68 -39.6215 69 -40.1421 70 -41.0790 71 -40.1421 72 -41.0791 73 -43.4357 74 -44.1154 75 -43.4357 76 -44.1154 77 -43.9070 78 -43.7757 79 -43.9070 80 -43.7757 81 -43.5520 82 -44.9291 83 -43.5520 84 -44.9291 85 -43.4157 86 -43.8573 87 -43.4157 88 -43.8573 89 -45.6006 90 -43.1994 91 -45.6006 92 -43.1994 93 -45.4723 94 -43.0804 95 -45.4723 96 -43.0804 E-fermi : -1.8007 XC(G=0): -4.3157 alpha+bet : -3.1374 Fermi energy: -1.8007358125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3396 2.00000 2 -28.3222 2.00000 3 -26.4045 2.00000 4 -26.3972 2.00000 5 -25.6532 2.00000 6 -25.6123 2.00000 7 -25.3812 2.00000 8 -25.3570 2.00000 9 -25.2666 2.00000 10 -25.1041 2.00000 11 -24.9469 2.00000 12 -24.9406 2.00000 13 -24.4885 2.00000 14 -24.4863 2.00000 15 -24.3867 2.00000 16 -24.3657 2.00000 17 -24.1805 2.00000 18 -24.1731 2.00000 19 -24.1519 2.00000 20 -24.1350 2.00000 21 -23.9789 2.00000 22 -23.8593 2.00000 23 -23.3318 2.00000 24 -23.3173 2.00000 25 -23.1151 2.00000 26 -23.1033 2.00000 27 -22.1779 2.00000 28 -22.1751 2.00000 29 -21.8178 2.00000 30 -21.8156 2.00000 31 -21.5789 2.00000 32 -21.4950 2.00000 33 -21.2137 2.00000 34 -21.1155 2.00000 35 -20.3086 2.00000 36 -20.2602 2.00000 37 -20.2416 2.00000 38 -20.2099 2.00000 39 -20.0800 2.00000 40 -19.9990 2.00000 41 -14.6721 2.00000 42 -14.2872 2.00000 43 -14.2669 2.00000 44 -14.2350 2.00000 45 -13.6901 2.00000 46 -13.5403 2.00000 47 -13.2675 2.00000 48 -13.2136 2.00000 49 -13.1783 2.00000 50 -12.8396 2.00000 51 -12.8096 2.00000 52 -12.6862 2.00000 53 -12.5938 2.00000 54 -12.5295 2.00000 55 -11.9005 2.00000 56 -11.7375 2.00000 57 -11.5661 2.00000 58 -11.4663 2.00000 59 -11.4251 2.00000 60 -11.3289 2.00000 61 -11.2682 2.00000 62 -11.1077 2.00000 63 -11.0267 2.00000 64 -11.0050 2.00000 65 -10.8139 2.00000 66 -10.7913 2.00000 67 -10.6124 2.00000 68 -10.6051 2.00000 69 -10.4560 2.00000 70 -10.3714 2.00000 71 -10.2485 2.00000 72 -10.0915 2.00000 73 -10.0137 2.00000 74 -9.9926 2.00000 75 -9.9414 2.00000 76 -9.9244 2.00000 77 -9.8893 2.00000 78 -9.7522 2.00000 79 -9.6593 2.00000 80 -9.6073 2.00000 81 -9.5980 2.00000 82 -9.5104 2.00000 83 -9.4703 2.00000 84 -9.3955 2.00000 85 -9.1447 2.00000 86 -8.7164 2.00000 87 -8.6686 2.00000 88 -8.5278 2.00000 89 -8.4903 2.00000 90 -8.3825 2.00000 91 -8.3332 2.00000 92 -8.2993 2.00000 93 -8.2625 2.00000 94 -8.2096 2.00000 95 -8.1334 2.00000 96 -8.1212 2.00000 97 -8.0085 2.00000 98 -7.9844 2.00000 99 -7.9093 2.00000 100 -7.8313 2.00000 101 -7.7918 2.00000 102 -7.7729 2.00000 103 -7.7496 2.00000 104 -7.7275 2.00000 105 -7.6807 2.00000 106 -7.6710 2.00000 107 -7.6559 2.00000 108 -7.5795 2.00000 109 -7.5675 2.00000 110 -7.5327 2.00000 111 -7.5178 2.00000 112 -7.4465 2.00000 113 -7.4304 2.00000 114 -7.2298 2.00000 115 -7.0967 2.00000 116 -6.9428 2.00000 117 -6.7604 2.00000 118 -6.7410 2.00000 119 -6.7046 2.00000 120 -6.6700 2.00000 121 -6.6349 2.00000 122 -6.6138 2.00000 123 -6.4952 2.00000 124 -6.4198 2.00000 125 -6.2560 2.00000 126 -6.1276 2.00000 127 -6.0176 2.00000 128 -6.0156 2.00000 129 -5.9496 2.00000 130 -5.9456 2.00000 131 -5.8914 2.00000 132 -5.8222 2.00000 133 -5.3932 2.00000 134 -5.3171 2.00000 135 -5.2506 2.00000 136 -5.2007 2.00000 137 -5.0182 2.00000 138 -4.9604 2.00000 139 -4.8578 2.00000 140 -4.7221 2.00000 141 -4.5263 2.00000 142 -4.4423 2.00000 143 -4.3864 2.00000 144 -4.2777 2.00000 145 -4.2126 2.00000 146 -4.1408 2.00000 147 -3.9014 2.00000 148 -3.8787 2.00000 149 -3.7506 2.00000 150 -3.7433 2.00000 151 -3.6458 2.00000 152 -3.6396 2.00000 153 -3.4537 2.00000 154 -3.3744 2.00000 155 -2.4447 2.00000 156 -2.3751 2.00000 157 -2.1933 2.00000 158 -2.0996 2.00000 159 -1.8855 1.98348 160 -1.8544 1.87110 161 -1.7779 0.51909 162 -0.5646 0.00000 163 -0.0424 0.00000 164 -0.0248 0.00000 165 0.6386 0.00000 166 1.0240 0.00000 167 1.4729 0.00000 168 1.5907 0.00000 169 1.7676 0.00000 170 1.8740 0.00000 171 2.0405 0.00000 172 2.1644 0.00000 173 2.4496 0.00000 174 2.4686 0.00000 175 2.6577 0.00000 176 2.7028 0.00000 177 2.8194 0.00000 178 2.8990 0.00000 179 2.9510 0.00000 180 3.0571 0.00000 181 3.0738 0.00000 182 3.1783 0.00000 183 3.1801 0.00000 184 3.2831 0.00000 185 3.3439 0.00000 186 3.4681 0.00000 187 3.5245 0.00000 188 3.6160 0.00000 189 3.6761 0.00000 190 3.7802 0.00000 191 3.8226 0.00000 192 4.0090 0.00000 193 4.0235 0.00000 194 4.1565 0.00000 195 4.1639 0.00000 196 4.2420 0.00000 197 4.3280 0.00000 198 4.3378 0.00000 199 4.4939 0.00000 200 4.5802 0.00000 201 4.5972 0.00000 202 4.7171 0.00000 203 4.9312 0.00000 204 4.9374 0.00000 205 5.0072 0.00000 206 5.0811 0.00000 207 5.1309 0.00000 208 5.2404 0.00000 209 5.3054 0.00000 210 5.3453 0.00000 211 5.4029 0.00000 212 5.4212 0.00000 213 5.4602 0.00000 214 5.6150 0.00000 215 5.6230 0.00000 216 5.6589 0.00000 217 5.7104 0.00000 218 5.7122 0.00000 219 5.7832 0.00000 220 5.8716 0.00000 221 5.9082 0.00000 222 5.9290 0.00000 223 5.9792 0.00000 224 6.0466 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3330 2.00000 2 -28.3243 2.00000 3 -26.4025 2.00000 4 -26.3989 2.00000 5 -25.6433 2.00000 6 -25.6229 2.00000 7 -25.3777 2.00000 8 -25.3660 2.00000 9 -25.2277 2.00000 10 -25.1421 2.00000 11 -24.9594 2.00000 12 -24.9580 2.00000 13 -24.5406 2.00000 14 -24.5317 2.00000 15 -24.3807 2.00000 16 -24.3701 2.00000 17 -24.2388 2.00000 18 -24.2297 2.00000 19 -24.0466 2.00000 20 -24.0164 2.00000 21 -23.9365 2.00000 22 -23.8588 2.00000 23 -23.3313 2.00000 24 -23.3240 2.00000 25 -23.1108 2.00000 26 -23.1047 2.00000 27 -22.1746 2.00000 28 -22.1729 2.00000 29 -21.8434 2.00000 30 -21.8425 2.00000 31 -21.5367 2.00000 32 -21.4939 2.00000 33 -21.1842 2.00000 34 -21.1379 2.00000 35 -20.2922 2.00000 36 -20.2624 2.00000 37 -20.2469 2.00000 38 -20.2367 2.00000 39 -20.0529 2.00000 40 -20.0126 2.00000 41 -14.6527 2.00000 42 -14.4686 2.00000 43 -14.2785 2.00000 44 -14.2708 2.00000 45 -13.6834 2.00000 46 -13.5959 2.00000 47 -13.2747 2.00000 48 -13.2182 2.00000 49 -13.0142 2.00000 50 -12.9960 2.00000 51 -12.9215 2.00000 52 -12.8010 2.00000 53 -12.5245 2.00000 54 -12.3707 2.00000 55 -11.8528 2.00000 56 -11.8123 2.00000 57 -11.4844 2.00000 58 -11.4463 2.00000 59 -11.2640 2.00000 60 -11.2217 2.00000 61 -11.1665 2.00000 62 -11.0905 2.00000 63 -10.9944 2.00000 64 -10.9627 2.00000 65 -10.8057 2.00000 66 -10.7118 2.00000 67 -10.6851 2.00000 68 -10.6160 2.00000 69 -10.4979 2.00000 70 -10.4395 2.00000 71 -10.1712 2.00000 72 -10.0525 2.00000 73 -10.0211 2.00000 74 -9.9633 2.00000 75 -9.9371 2.00000 76 -9.9203 2.00000 77 -9.8274 2.00000 78 -9.8072 2.00000 79 -9.7226 2.00000 80 -9.6801 2.00000 81 -9.5607 2.00000 82 -9.4719 2.00000 83 -9.4663 2.00000 84 -9.3645 2.00000 85 -9.1028 2.00000 86 -8.8237 2.00000 87 -8.6804 2.00000 88 -8.5544 2.00000 89 -8.4896 2.00000 90 -8.4069 2.00000 91 -8.3490 2.00000 92 -8.3353 2.00000 93 -8.2027 2.00000 94 -8.1917 2.00000 95 -8.0932 2.00000 96 -8.0716 2.00000 97 -7.9806 2.00000 98 -7.9784 2.00000 99 -7.9697 2.00000 100 -7.9370 2.00000 101 -7.8718 2.00000 102 -7.8500 2.00000 103 -7.7777 2.00000 104 -7.7469 2.00000 105 -7.6957 2.00000 106 -7.6382 2.00000 107 -7.6276 2.00000 108 -7.5615 2.00000 109 -7.5517 2.00000 110 -7.5340 2.00000 111 -7.4854 2.00000 112 -7.4823 2.00000 113 -7.3902 2.00000 114 -7.3488 2.00000 115 -7.0098 2.00000 116 -6.9804 2.00000 117 -6.7631 2.00000 118 -6.7483 2.00000 119 -6.6843 2.00000 120 -6.6542 2.00000 121 -6.6481 2.00000 122 -6.6281 2.00000 123 -6.3708 2.00000 124 -6.3695 2.00000 125 -6.2296 2.00000 126 -6.1682 2.00000 127 -6.1403 2.00000 128 -6.0704 2.00000 129 -5.9518 2.00000 130 -5.9435 2.00000 131 -5.9247 2.00000 132 -5.9180 2.00000 133 -5.4224 2.00000 134 -5.3690 2.00000 135 -5.2340 2.00000 136 -5.1953 2.00000 137 -4.9966 2.00000 138 -4.9710 2.00000 139 -4.8471 2.00000 140 -4.7818 2.00000 141 -4.5005 2.00000 142 -4.4696 2.00000 143 -4.3258 2.00000 144 -4.2779 2.00000 145 -4.2216 2.00000 146 -4.2052 2.00000 147 -3.9005 2.00000 148 -3.8973 2.00000 149 -3.7379 2.00000 150 -3.7225 2.00000 151 -3.6579 2.00000 152 -3.6547 2.00000 153 -3.4241 2.00000 154 -3.3834 2.00000 155 -2.4176 2.00000 156 -2.3840 2.00000 157 -2.1664 2.00000 158 -2.1204 2.00000 159 -1.8841 1.98161 160 -1.8688 1.94570 161 -1.4352 0.00000 162 -0.6890 0.00000 163 0.0126 0.00000 164 0.2371 0.00000 165 0.4542 0.00000 166 0.9324 0.00000 167 1.1629 0.00000 168 1.5243 0.00000 169 1.6115 0.00000 170 1.8304 0.00000 171 2.1477 0.00000 172 2.3248 0.00000 173 2.4096 0.00000 174 2.5104 0.00000 175 2.6401 0.00000 176 2.7214 0.00000 177 2.8000 0.00000 178 2.9023 0.00000 179 3.1000 0.00000 180 3.1434 0.00000 181 3.2394 0.00000 182 3.3013 0.00000 183 3.3112 0.00000 184 3.3320 0.00000 185 3.3587 0.00000 186 3.3999 0.00000 187 3.5033 0.00000 188 3.6591 0.00000 189 3.7753 0.00000 190 3.8371 0.00000 191 3.8442 0.00000 192 3.9282 0.00000 193 4.0446 0.00000 194 4.1214 0.00000 195 4.1238 0.00000 196 4.3577 0.00000 197 4.4581 0.00000 198 4.4994 0.00000 199 4.5448 0.00000 200 4.6203 0.00000 201 4.6657 0.00000 202 4.7478 0.00000 203 4.8205 0.00000 204 4.8429 0.00000 205 4.8658 0.00000 206 5.0258 0.00000 207 5.0492 0.00000 208 5.1640 0.00000 209 5.1693 0.00000 210 5.2986 0.00000 211 5.4040 0.00000 212 5.4132 0.00000 213 5.4665 0.00000 214 5.4976 0.00000 215 5.5773 0.00000 216 5.5849 0.00000 217 5.6748 0.00000 218 5.8087 0.00000 219 5.8201 0.00000 220 5.8601 0.00000 221 5.9230 0.00000 222 5.9244 0.00000 223 6.0011 0.00000 224 6.0907 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3309 2.00000 2 -28.3309 2.00000 3 -26.4008 2.00000 4 -26.4008 2.00000 5 -25.6295 2.00000 6 -25.6295 2.00000 7 -25.4026 2.00000 8 -25.4026 2.00000 9 -25.1314 2.00000 10 -25.1314 2.00000 11 -24.9709 2.00000 12 -24.9709 2.00000 13 -24.4875 2.00000 14 -24.4875 2.00000 15 -24.3764 2.00000 16 -24.3761 2.00000 17 -24.1785 2.00000 18 -24.1785 2.00000 19 -24.1449 2.00000 20 -24.1449 2.00000 21 -23.9118 2.00000 22 -23.9118 2.00000 23 -23.3247 2.00000 24 -23.3247 2.00000 25 -23.1099 2.00000 26 -23.1098 2.00000 27 -22.1767 2.00000 28 -22.1766 2.00000 29 -21.8175 2.00000 30 -21.8174 2.00000 31 -21.5354 2.00000 32 -21.5354 2.00000 33 -21.1686 2.00000 34 -21.1685 2.00000 35 -20.2801 2.00000 36 -20.2798 2.00000 37 -20.2258 2.00000 38 -20.2256 2.00000 39 -20.0406 2.00000 40 -20.0405 2.00000 41 -14.5132 2.00000 42 -14.5132 2.00000 43 -14.2750 2.00000 44 -14.2750 2.00000 45 -13.4273 2.00000 46 -13.4273 2.00000 47 -13.3379 2.00000 48 -13.3379 2.00000 49 -13.0480 2.00000 50 -13.0480 2.00000 51 -12.7495 2.00000 52 -12.7494 2.00000 53 -12.6166 2.00000 54 -12.6166 2.00000 55 -11.7151 2.00000 56 -11.7151 2.00000 57 -11.5318 2.00000 58 -11.5318 2.00000 59 -11.3497 2.00000 60 -11.3497 2.00000 61 -11.2322 2.00000 62 -11.2322 2.00000 63 -10.9971 2.00000 64 -10.9970 2.00000 65 -10.7607 2.00000 66 -10.7607 2.00000 67 -10.6410 2.00000 68 -10.6410 2.00000 69 -10.5632 2.00000 70 -10.5632 2.00000 71 -10.1262 2.00000 72 -10.1262 2.00000 73 -9.9892 2.00000 74 -9.9892 2.00000 75 -9.9037 2.00000 76 -9.9037 2.00000 77 -9.7026 2.00000 78 -9.7026 2.00000 79 -9.6511 2.00000 80 -9.6511 2.00000 81 -9.6035 2.00000 82 -9.6035 2.00000 83 -9.4751 2.00000 84 -9.4750 2.00000 85 -8.9587 2.00000 86 -8.9587 2.00000 87 -8.5544 2.00000 88 -8.5544 2.00000 89 -8.4303 2.00000 90 -8.4303 2.00000 91 -8.3190 2.00000 92 -8.3190 2.00000 93 -8.2736 2.00000 94 -8.2736 2.00000 95 -8.0941 2.00000 96 -8.0941 2.00000 97 -7.9851 2.00000 98 -7.9851 2.00000 99 -7.8751 2.00000 100 -7.8751 2.00000 101 -7.8298 2.00000 102 -7.8298 2.00000 103 -7.6822 2.00000 104 -7.6822 2.00000 105 -7.6475 2.00000 106 -7.6475 2.00000 107 -7.5682 2.00000 108 -7.5682 2.00000 109 -7.5495 2.00000 110 -7.5495 2.00000 111 -7.5256 2.00000 112 -7.5255 2.00000 113 -7.3542 2.00000 114 -7.3542 2.00000 115 -7.0743 2.00000 116 -7.0743 2.00000 117 -6.8230 2.00000 118 -6.8229 2.00000 119 -6.6640 2.00000 120 -6.6640 2.00000 121 -6.6069 2.00000 122 -6.6068 2.00000 123 -6.4174 2.00000 124 -6.4174 2.00000 125 -6.1183 2.00000 126 -6.1183 2.00000 127 -6.0696 2.00000 128 -6.0696 2.00000 129 -5.9590 2.00000 130 -5.9590 2.00000 131 -5.8571 2.00000 132 -5.8571 2.00000 133 -5.3366 2.00000 134 -5.3365 2.00000 135 -5.2325 2.00000 136 -5.2325 2.00000 137 -4.9888 2.00000 138 -4.9888 2.00000 139 -4.7778 2.00000 140 -4.7778 2.00000 141 -4.4764 2.00000 142 -4.4764 2.00000 143 -4.3215 2.00000 144 -4.3215 2.00000 145 -4.2170 2.00000 146 -4.2170 2.00000 147 -3.8935 2.00000 148 -3.8934 2.00000 149 -3.7185 2.00000 150 -3.7184 2.00000 151 -3.6754 2.00000 152 -3.6753 2.00000 153 -3.4081 2.00000 154 -3.4081 2.00000 155 -2.4037 2.00000 156 -2.4036 2.00000 157 -2.1466 2.00000 158 -2.1465 2.00000 159 -1.8736 1.96080 160 -1.8735 1.96029 161 -1.3769 0.00000 162 -1.3769 0.00000 163 0.3055 0.00000 164 0.3055 0.00000 165 1.0971 0.00000 166 1.0971 0.00000 167 1.1567 0.00000 168 1.1567 0.00000 169 1.6723 0.00000 170 1.6723 0.00000 171 1.9980 0.00000 172 1.9980 0.00000 173 2.4434 0.00000 174 2.4434 0.00000 175 2.7342 0.00000 176 2.7342 0.00000 177 2.9324 0.00000 178 2.9324 0.00000 179 3.1052 0.00000 180 3.1052 0.00000 181 3.1959 0.00000 182 3.1959 0.00000 183 3.2770 0.00000 184 3.2770 0.00000 185 3.3763 0.00000 186 3.3763 0.00000 187 3.6128 0.00000 188 3.6128 0.00000 189 3.6954 0.00000 190 3.6955 0.00000 191 3.9668 0.00000 192 3.9668 0.00000 193 4.2218 0.00000 194 4.2218 0.00000 195 4.2819 0.00000 196 4.2820 0.00000 197 4.4166 0.00000 198 4.4166 0.00000 199 4.4769 0.00000 200 4.4769 0.00000 201 4.7119 0.00000 202 4.7121 0.00000 203 4.8083 0.00000 204 4.8085 0.00000 205 4.9486 0.00000 206 4.9486 0.00000 207 5.0437 0.00000 208 5.0438 0.00000 209 5.0886 0.00000 210 5.0887 0.00000 211 5.3164 0.00000 212 5.3165 0.00000 213 5.4416 0.00000 214 5.4417 0.00000 215 5.6276 0.00000 216 5.6277 0.00000 217 5.6951 0.00000 218 5.6951 0.00000 219 5.7371 0.00000 220 5.7371 0.00000 221 5.8852 0.00000 222 5.8852 0.00000 223 5.9120 0.00000 224 5.9121 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3296 2.00000 2 -28.3277 2.00000 3 -26.4011 2.00000 4 -26.4002 2.00000 5 -25.6391 2.00000 6 -25.6159 2.00000 7 -25.4112 2.00000 8 -25.4025 2.00000 9 -25.1369 2.00000 10 -25.1156 2.00000 11 -25.0229 2.00000 12 -24.9459 2.00000 13 -24.5473 2.00000 14 -24.5394 2.00000 15 -24.3758 2.00000 16 -24.3750 2.00000 17 -24.2376 2.00000 18 -24.2307 2.00000 19 -24.0470 2.00000 20 -24.0116 2.00000 21 -23.9249 2.00000 22 -23.8678 2.00000 23 -23.3285 2.00000 24 -23.3264 2.00000 25 -23.1136 2.00000 26 -23.1023 2.00000 27 -22.1739 2.00000 28 -22.1737 2.00000 29 -21.8504 2.00000 30 -21.8397 2.00000 31 -21.5286 2.00000 32 -21.4912 2.00000 33 -21.1944 2.00000 34 -21.1343 2.00000 35 -20.2935 2.00000 36 -20.2664 2.00000 37 -20.2412 2.00000 38 -20.2371 2.00000 39 -20.0577 2.00000 40 -20.0077 2.00000 41 -14.6032 2.00000 42 -14.5556 2.00000 43 -14.2802 2.00000 44 -14.2697 2.00000 45 -13.5976 2.00000 46 -13.4516 2.00000 47 -13.3114 2.00000 48 -13.2929 2.00000 49 -13.0877 2.00000 50 -13.0634 2.00000 51 -12.8908 2.00000 52 -12.8239 2.00000 53 -12.5591 2.00000 54 -12.3840 2.00000 55 -11.7347 2.00000 56 -11.6388 2.00000 57 -11.5335 2.00000 58 -11.5262 2.00000 59 -11.3312 2.00000 60 -11.2276 2.00000 61 -11.1671 2.00000 62 -11.0714 2.00000 63 -10.9871 2.00000 64 -10.9464 2.00000 65 -10.7937 2.00000 66 -10.7384 2.00000 67 -10.7254 2.00000 68 -10.6333 2.00000 69 -10.5066 2.00000 70 -10.4676 2.00000 71 -10.0962 2.00000 72 -10.0487 2.00000 73 -9.9787 2.00000 74 -9.9598 2.00000 75 -9.9400 2.00000 76 -9.9320 2.00000 77 -9.8396 2.00000 78 -9.7609 2.00000 79 -9.7071 2.00000 80 -9.6144 2.00000 81 -9.6079 2.00000 82 -9.5276 2.00000 83 -9.4507 2.00000 84 -9.3957 2.00000 85 -9.0373 2.00000 86 -9.0102 2.00000 87 -8.6598 2.00000 88 -8.5413 2.00000 89 -8.4610 2.00000 90 -8.4529 2.00000 91 -8.4054 2.00000 92 -8.3100 2.00000 93 -8.1985 2.00000 94 -8.1457 2.00000 95 -8.1432 2.00000 96 -8.0365 2.00000 97 -7.9995 2.00000 98 -7.9768 2.00000 99 -7.9561 2.00000 100 -7.9502 2.00000 101 -7.8454 2.00000 102 -7.8114 2.00000 103 -7.7237 2.00000 104 -7.7167 2.00000 105 -7.6871 2.00000 106 -7.6463 2.00000 107 -7.5930 2.00000 108 -7.5471 2.00000 109 -7.5212 2.00000 110 -7.5109 2.00000 111 -7.4930 2.00000 112 -7.4673 2.00000 113 -7.4119 2.00000 114 -7.3351 2.00000 115 -7.1256 2.00000 116 -7.0450 2.00000 117 -6.8720 2.00000 118 -6.7551 2.00000 119 -6.6721 2.00000 120 -6.6512 2.00000 121 -6.6274 2.00000 122 -6.5449 2.00000 123 -6.4390 2.00000 124 -6.2619 2.00000 125 -6.2064 2.00000 126 -6.1848 2.00000 127 -6.1366 2.00000 128 -6.1330 2.00000 129 -5.9577 2.00000 130 -5.9540 2.00000 131 -5.9222 2.00000 132 -5.9038 2.00000 133 -5.4492 2.00000 134 -5.3310 2.00000 135 -5.2175 2.00000 136 -5.1804 2.00000 137 -4.9825 2.00000 138 -4.9670 2.00000 139 -4.8498 2.00000 140 -4.8133 2.00000 141 -4.5164 2.00000 142 -4.4386 2.00000 143 -4.3503 2.00000 144 -4.2830 2.00000 145 -4.2171 2.00000 146 -4.1920 2.00000 147 -3.9059 2.00000 148 -3.8878 2.00000 149 -3.7611 2.00000 150 -3.7035 2.00000 151 -3.6823 2.00000 152 -3.6531 2.00000 153 -3.4093 2.00000 154 -3.3841 2.00000 155 -2.4368 2.00000 156 -2.3754 2.00000 157 -2.1681 2.00000 158 -2.1112 2.00000 159 -1.8779 1.97099 160 -1.8714 1.95432 161 -1.1346 0.00000 162 -1.0653 0.00000 163 -0.1108 0.00000 164 0.0567 0.00000 165 0.7777 0.00000 166 0.9956 0.00000 167 1.3610 0.00000 168 1.5842 0.00000 169 1.8005 0.00000 170 1.8890 0.00000 171 2.0272 0.00000 172 2.0763 0.00000 173 2.5098 0.00000 174 2.5284 0.00000 175 2.5962 0.00000 176 2.7476 0.00000 177 2.8042 0.00000 178 2.8454 0.00000 179 3.0128 0.00000 180 3.0542 0.00000 181 3.1943 0.00000 182 3.2354 0.00000 183 3.2771 0.00000 184 3.3317 0.00000 185 3.3872 0.00000 186 3.3888 0.00000 187 3.5922 0.00000 188 3.6082 0.00000 189 3.6824 0.00000 190 3.7254 0.00000 191 3.8350 0.00000 192 3.8351 0.00000 193 4.0828 0.00000 194 4.1859 0.00000 195 4.2905 0.00000 196 4.2920 0.00000 197 4.4190 0.00000 198 4.4770 0.00000 199 4.5662 0.00000 200 4.5995 0.00000 201 4.6865 0.00000 202 4.8193 0.00000 203 4.8411 0.00000 204 4.9365 0.00000 205 4.9769 0.00000 206 4.9784 0.00000 207 5.0342 0.00000 208 5.1411 0.00000 209 5.2480 0.00000 210 5.2855 0.00000 211 5.3853 0.00000 212 5.3900 0.00000 213 5.4961 0.00000 214 5.5044 0.00000 215 5.5593 0.00000 216 5.6204 0.00000 217 5.6592 0.00000 218 5.6840 0.00000 219 5.7669 0.00000 220 5.8244 0.00000 221 5.8427 0.00000 222 5.9094 0.00000 223 5.9676 0.00000 224 5.9774 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.916 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.005 10.350 -0.000 -0.001 14.568 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.017 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.041 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.017 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.25953 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.72448 79151.18830-85688.58601 -317.91455 521.15700 132.08710 Hartree 83731.93447 83995.32567-78050.15165 -126.92630 245.00665 101.49643 E(xc) -1470.18770 -1470.31854 -1473.17655 -0.95478 1.49677 0.23595 Local ************************159389.25103 396.97138 -699.21474 -234.51691 n-local -843.92115 -837.12124 -853.57735 -2.47745 1.72232 0.70214 augment 206.54868 210.35033 219.01563 3.09036 -4.45118 0.17762 Kinetic 6060.63358 6101.31480 6247.78804 48.35823 -65.83833 -0.20542 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70642 -6.69650 -5.86348 0.03408 0.12979 -0.06904 ------------------------------------------------------------------------------------- Total 3.01773 -2.27310 -2.56171 0.18096 0.00829 -0.09211 in kB 2.60491 -1.96214 -2.21127 0.15620 0.00716 -0.07951 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.364E+01 -.420E+00 0.148E+03 -.282E+01 0.668E+00 -.149E+03 -.846E+00 -.251E+00 0.138E+01 0.248E-03 -.585E-04 0.273E-03 0.364E+01 -.421E+00 0.148E+03 -.282E+01 0.668E+00 -.149E+03 -.846E+00 -.251E+00 0.138E+01 0.161E-03 0.258E-03 0.330E-03 0.255E+01 -.236E+01 -.279E+03 -.279E+01 0.179E+01 0.277E+03 0.257E+00 0.569E+00 0.126E+01 -.108E-04 0.466E-04 -.222E-02 0.255E+01 -.236E+01 -.279E+03 -.279E+01 0.179E+01 0.277E+03 0.257E+00 0.569E+00 0.126E+01 -.104E-04 0.490E-04 -.222E-02 -.641E+01 -.107E+02 -.290E+03 0.506E+01 0.123E+02 0.284E+03 0.133E+01 -.164E+01 0.556E+01 0.876E-04 -.335E-03 -.262E-02 0.507E+01 0.477E+01 0.994E+03 -.648E+01 -.733E+01 -.100E+04 0.143E+01 0.256E+01 0.621E+01 0.132E-02 0.148E-02 0.327E-02 -.641E+01 -.107E+02 -.290E+03 0.506E+01 0.123E+02 0.284E+03 0.133E+01 -.164E+01 0.556E+01 0.835E-04 -.322E-03 -.260E-02 0.507E+01 0.477E+01 0.994E+03 -.648E+01 -.733E+01 -.100E+04 0.143E+01 0.256E+01 0.621E+01 0.160E-02 0.154E-02 -.892E-03 -.187E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.208E+02 0.888E+01 0.107E-02 0.309E-02 -.520E-03 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.281E+02 0.161E+02 0.749E-04 -.949E-02 -.203E-03 -.187E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.189E+03 -.353E+02 0.208E+02 0.888E+01 0.108E-02 0.309E-02 -.550E-03 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.281E+02 0.161E+02 -.411E-02 -.581E-02 -.556E-03 -.328E+02 -.992E+02 -.835E+03 0.365E+02 0.112E+03 0.867E+03 -.369E+01 -.126E+02 -.315E+02 0.290E-02 -.416E-03 -.993E-04 -.662E+01 0.226E+03 0.127E+04 0.779E+01 -.266E+03 -.130E+04 -.118E+01 0.402E+02 0.355E+02 0.182E-02 -.803E-02 0.863E-02 -.328E+02 -.992E+02 -.835E+03 0.365E+02 0.112E+03 0.867E+03 -.369E+01 -.126E+02 -.315E+02 0.290E-02 -.404E-03 -.931E-04 -.662E+01 0.226E+03 0.127E+04 0.779E+01 -.266E+03 -.130E+04 -.118E+01 0.402E+02 0.355E+02 0.168E-02 -.195E-02 0.110E-01 0.792E+01 -.188E+03 0.731E+02 -.999E+01 0.225E+03 -.107E+03 0.207E+01 -.374E+02 0.342E+02 -.709E-04 0.462E-02 0.467E-02 0.559E+02 0.106E+03 0.493E+03 -.611E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 -.528E-03 -.697E-03 0.541E-02 0.792E+01 -.188E+03 0.731E+02 -.999E+01 0.225E+03 -.107E+03 0.207E+01 -.374E+02 0.342E+02 -.658E-04 0.466E-02 0.468E-02 0.559E+02 0.106E+03 0.493E+03 -.611E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 0.481E-03 0.158E-02 -.360E-04 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.532E+01 0.756E-03 0.705E-03 0.253E-02 -.241E+03 -.971E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.707E+01 -.179E-02 -.295E-02 0.327E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.532E+01 0.754E-03 0.703E-03 0.255E-02 -.241E+03 -.971E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.707E+01 -.551E-02 -.500E-02 0.215E-02 -.169E+02 -.231E+02 0.222E+03 0.770E+01 0.247E+02 -.260E+03 0.917E+01 -.157E+01 0.385E+02 -.194E-02 -.241E-02 0.520E-02 0.217E+02 0.360E+02 0.586E+03 -.142E+02 -.471E+02 -.560E+03 -.754E+01 0.111E+02 -.265E+02 0.105E-02 -.505E-02 -.481E-02 -.169E+02 -.231E+02 0.222E+03 0.770E+01 0.247E+02 -.260E+03 0.917E+01 -.157E+01 0.385E+02 -.191E-02 -.226E-02 0.511E-02 0.217E+02 0.360E+02 0.586E+03 -.142E+02 -.471E+02 -.560E+03 -.754E+01 0.111E+02 -.265E+02 -.121E-03 -.356E-02 -.496E-02 -.342E+02 0.292E+02 0.683E+02 0.717E+02 -.383E+02 -.488E+02 -.374E+02 0.911E+01 -.196E+02 -.543E-02 0.974E-02 -.500E-02 0.522E+02 -.559E+02 0.771E+03 -.773E+02 0.661E+02 -.763E+03 0.251E+02 -.103E+02 -.818E+01 -.238E-02 -.495E-02 0.719E-02 -.342E+02 0.292E+02 0.683E+02 0.717E+02 -.383E+02 -.488E+02 -.374E+02 0.911E+01 -.196E+02 -.531E-02 0.948E-02 -.479E-02 0.522E+02 -.559E+02 0.771E+03 -.773E+02 0.661E+02 -.763E+03 0.251E+02 -.103E+02 -.818E+01 -.331E-02 -.745E-02 0.735E-02 0.496E+02 -.262E+02 0.185E+03 -.705E+02 0.405E+02 -.156E+03 0.209E+02 -.143E+02 -.285E+02 0.946E-03 -.249E-02 0.202E-02 -.544E+02 -.799E+01 0.508E+03 0.397E+02 -.685E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.162E-02 0.152E-02 -.245E-02 0.496E+02 -.262E+02 0.185E+03 -.705E+02 0.405E+02 -.156E+03 0.209E+02 -.143E+02 -.285E+02 0.904E-03 -.252E-02 0.314E-02 -.544E+02 -.799E+01 0.508E+03 0.397E+02 -.685E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.665E-03 0.137E-02 -.318E-02 0.684E+01 -.215E+01 -.749E+03 -.237E+02 0.380E+01 0.777E+03 0.169E+02 -.164E+01 -.273E+02 0.646E-02 -.346E-03 -.484E-02 0.125E+02 0.628E+01 -.108E+04 -.294E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.275E+02 0.193E-02 -.390E-02 -.580E-02 0.684E+01 -.215E+01 -.749E+03 -.237E+02 0.380E+01 0.777E+03 0.169E+02 -.164E+01 -.273E+02 0.646E-02 -.332E-03 -.484E-02 0.125E+02 0.628E+01 -.108E+04 -.294E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.275E+02 0.194E-02 -.390E-02 -.580E-02 0.570E+01 0.886E+00 -.807E+03 0.842E+01 0.148E+01 0.835E+03 -.141E+02 -.233E+01 -.278E+02 0.511E-02 0.145E-02 -.637E-02 -.303E+02 0.188E+02 -.106E+04 0.669E+02 -.115E+02 0.107E+04 -.366E+02 -.735E+01 -.108E+02 -.474E-02 0.752E-02 -.609E-02 0.570E+01 0.886E+00 -.807E+03 0.842E+01 0.148E+01 0.835E+03 -.141E+02 -.233E+01 -.278E+02 0.512E-02 0.144E-02 -.637E-02 -.303E+02 0.188E+02 -.106E+04 0.669E+02 -.115E+02 0.107E+04 -.366E+02 -.735E+01 -.108E+02 -.475E-02 0.751E-02 -.610E-02 -.181E+02 -.441E+02 -.109E+04 0.357E+02 0.542E+02 0.105E+04 -.176E+02 -.102E+02 0.367E+02 0.309E-02 0.164E-02 -.786E-02 0.668E+01 -.708E+01 -.420E+03 -.541E+01 0.191E+02 0.446E+03 -.124E+01 -.121E+02 -.256E+02 0.120E-02 -.669E-04 -.537E-02 -.181E+02 -.441E+02 -.109E+04 0.357E+02 0.542E+02 0.105E+04 -.176E+02 -.102E+02 0.367E+02 0.309E-02 0.164E-02 -.786E-02 0.668E+01 -.708E+01 -.420E+03 -.541E+01 0.191E+02 0.446E+03 -.124E+01 -.121E+02 -.256E+02 0.119E-02 -.773E-04 -.538E-02 0.140E+02 -.431E+02 -.312E+02 -.164E+02 0.485E+02 0.370E+02 0.237E+01 -.540E+01 -.581E+01 0.115E-03 -.312E-03 -.396E-04 0.233E+01 0.154E+02 0.174E+03 -.513E+00 -.184E+02 -.178E+03 -.183E+01 0.300E+01 0.482E+01 0.258E-03 -.285E-03 0.298E-03 0.140E+02 -.431E+02 -.312E+02 -.164E+02 0.485E+02 0.370E+02 0.237E+01 -.540E+01 -.581E+01 0.117E-03 -.297E-03 -.490E-04 0.233E+01 0.154E+02 0.174E+03 -.513E+00 -.184E+02 -.178E+03 -.183E+01 0.300E+01 0.482E+01 -.286E-03 0.304E-03 0.663E-03 -.460E+02 0.340E+02 -.124E+01 0.517E+02 -.389E+02 0.447E+01 -.568E+01 0.497E+01 -.321E+01 -.156E-03 0.520E-04 0.159E-03 0.384E+02 -.226E+02 0.129E+03 -.434E+02 0.276E+02 -.131E+03 0.503E+01 -.503E+01 0.190E+01 0.152E-03 -.345E-03 0.207E-03 -.460E+02 0.340E+02 -.124E+01 0.517E+02 -.389E+02 0.447E+01 -.568E+01 0.497E+01 -.321E+01 -.149E-03 0.700E-04 0.160E-03 0.384E+02 -.226E+02 0.129E+03 -.434E+02 0.276E+02 -.131E+03 0.503E+01 -.503E+01 0.190E+01 0.156E-04 0.276E-04 -.125E-03 0.514E+02 0.511E+02 0.547E+02 -.570E+02 -.564E+02 -.577E+02 0.559E+01 0.537E+01 0.304E+01 -.320E-03 0.507E-03 0.410E-04 -.364E+02 -.216E+02 0.115E+03 0.427E+02 0.252E+02 -.114E+03 -.628E+01 -.358E+01 -.637E+00 0.656E-04 0.247E-04 0.336E-03 0.514E+02 0.511E+02 0.547E+02 -.570E+02 -.564E+02 -.577E+02 0.559E+01 0.537E+01 0.304E+01 -.310E-03 0.464E-03 0.496E-04 -.364E+02 -.216E+02 0.115E+03 0.427E+02 0.252E+02 -.114E+03 -.628E+01 -.358E+01 -.637E+00 -.234E-03 -.354E-03 0.642E-03 0.344E+02 -.611E+02 0.201E+02 -.378E+02 0.685E+02 -.206E+02 0.345E+01 -.739E+01 0.482E+00 -.228E-04 -.214E-03 -.114E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.830E+00 0.581E+01 0.456E+01 -.306E-04 0.268E-04 0.731E-03 0.344E+02 -.611E+02 0.201E+02 -.378E+02 0.685E+02 -.206E+02 0.345E+01 -.739E+01 0.482E+00 -.216E-04 -.231E-03 -.670E-04 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.830E+00 0.581E+01 0.456E+01 -.332E-03 -.781E-03 0.673E-03 -.680E+02 -.928E+01 0.654E+02 0.756E+02 0.939E+01 -.677E+02 -.757E+01 -.110E+00 0.225E+01 0.254E-03 -.845E-04 0.361E-04 -.172E+01 -.269E+01 0.159E+03 -.127E+01 0.321E+01 -.163E+03 0.300E+01 -.505E+00 0.459E+01 0.189E-03 0.595E-04 0.416E-03 -.680E+02 -.928E+01 0.654E+02 0.756E+02 0.939E+01 -.677E+02 -.757E+01 -.110E+00 0.225E+01 0.267E-03 -.436E-04 0.248E-03 -.172E+01 -.269E+01 0.159E+03 -.127E+01 0.321E+01 -.163E+03 0.300E+01 -.505E+00 0.459E+01 -.342E-03 0.766E-04 -.159E-03 0.303E+02 0.319E+02 0.828E+02 -.327E+02 -.362E+02 -.868E+02 0.237E+01 0.430E+01 0.397E+01 0.147E-03 -.376E-04 0.156E-03 -.607E+02 -.377E+02 0.109E+03 0.675E+02 0.419E+02 -.110E+03 -.679E+01 -.418E+01 0.131E+01 -.172E-03 -.533E-04 0.150E-03 0.303E+02 0.319E+02 0.828E+02 -.327E+02 -.362E+02 -.868E+02 0.237E+01 0.430E+01 0.397E+01 0.115E-03 -.826E-04 0.515E-03 -.607E+02 -.377E+02 0.109E+03 0.675E+02 0.419E+02 -.110E+03 -.679E+01 -.418E+01 0.131E+01 -.169E-03 -.981E-04 0.424E-04 0.535E+01 -.163E+02 -.444E+02 -.665E+01 0.202E+02 0.390E+02 0.135E+01 -.392E+01 0.532E+01 0.201E-03 0.120E-03 -.819E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.746E+02 0.152E+03 0.701E+00 0.751E+01 0.193E+01 0.150E-03 -.588E-04 -.106E-02 0.535E+01 -.163E+02 -.444E+02 -.665E+01 0.202E+02 0.390E+02 0.135E+01 -.392E+01 0.532E+01 0.202E-03 0.122E-03 -.821E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.746E+02 0.152E+03 0.701E+00 0.751E+01 0.193E+01 0.150E-03 -.588E-04 -.106E-02 -.493E+02 0.144E+02 -.981E+02 0.554E+02 -.182E+02 0.965E+02 -.609E+01 0.386E+01 0.162E+01 -.234E-04 0.212E-03 -.792E-03 -.479E+02 -.154E+02 -.141E+03 0.537E+02 0.175E+02 0.137E+03 -.576E+01 -.211E+01 0.365E+01 0.204E-03 -.129E-03 -.108E-02 -.493E+02 0.144E+02 -.981E+02 0.554E+02 -.182E+02 0.965E+02 -.609E+01 0.386E+01 0.162E+01 -.235E-04 0.213E-03 -.793E-03 -.479E+02 -.154E+02 -.141E+03 0.537E+02 0.175E+02 0.137E+03 -.576E+01 -.211E+01 0.365E+01 0.204E-03 -.128E-03 -.108E-02 0.417E+02 0.186E+02 -.111E+03 -.473E+02 -.225E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.201E-03 -.166E-03 -.926E-03 0.725E+02 -.290E+02 -.206E+03 -.799E+02 0.321E+02 0.208E+03 0.742E+01 -.309E+01 -.232E+01 0.243E-04 0.272E-03 -.123E-02 0.417E+02 0.186E+02 -.111E+03 -.473E+02 -.225E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.201E-03 -.168E-03 -.927E-03 0.725E+02 -.290E+02 -.206E+03 -.799E+02 0.321E+02 0.208E+03 0.742E+01 -.309E+01 -.232E+01 0.247E-04 0.271E-03 -.123E-02 -.369E+01 -.173E+02 -.510E+02 0.480E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.543E+01 0.157E-03 0.258E-03 -.780E-03 0.476E+01 0.495E+02 -.130E+03 -.636E+01 -.555E+02 0.127E+03 0.158E+01 0.596E+01 0.389E+01 -.283E-03 -.236E-03 -.152E-02 -.369E+01 -.173E+02 -.510E+02 0.480E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.543E+01 0.157E-03 0.256E-03 -.779E-03 0.476E+01 0.495E+02 -.130E+03 -.636E+01 -.555E+02 0.127E+03 0.158E+01 0.596E+01 0.389E+01 -.283E-03 -.235E-03 -.152E-02 0.646E+02 -.434E+02 -.221E+03 -.710E+02 0.476E+02 0.224E+03 0.640E+01 -.417E+01 -.355E+01 -.351E-03 0.281E-03 -.812E-03 0.383E+02 0.655E+01 -.642E+01 -.449E+02 -.767E+01 0.214E+01 0.661E+01 0.112E+01 0.424E+01 -.503E-04 -.112E-03 -.478E-03 0.646E+02 -.434E+02 -.221E+03 -.710E+02 0.476E+02 0.224E+03 0.640E+01 -.417E+01 -.355E+01 -.351E-03 0.281E-03 -.812E-03 0.383E+02 0.655E+01 -.642E+01 -.449E+02 -.767E+01 0.214E+01 0.661E+01 0.112E+01 0.424E+01 -.519E-04 -.113E-03 -.482E-03 -.319E+02 0.515E+02 -.240E+03 0.351E+02 -.571E+02 0.245E+03 -.317E+01 0.566E+01 -.533E+01 0.327E-03 -.253E-03 -.760E-03 -.316E+02 0.217E+02 -.104E+02 0.378E+02 -.243E+02 0.665E+01 -.621E+01 0.261E+01 0.377E+01 0.666E-04 -.495E-04 -.459E-03 -.319E+02 0.515E+02 -.240E+03 0.351E+02 -.571E+02 0.245E+03 -.317E+01 0.566E+01 -.533E+01 0.327E-03 -.253E-03 -.760E-03 -.316E+02 0.217E+02 -.104E+02 0.378E+02 -.243E+02 0.665E+01 -.621E+01 0.261E+01 0.377E+01 0.673E-04 -.476E-04 -.456E-03 ----------------------------------------------------------------------------------------------- 0.227E+02 0.532E+02 0.108E+03 0.739E-12 -.639E-12 0.617E-12 -.227E+02 -.532E+02 -.108E+03 0.154E-01 -.110E-01 -.481E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15502 -0.10368 15.12416 -0.008411 0.000261 0.007879 3.45021 4.84661 15.12416 -0.008411 0.000261 0.007879 6.92730 9.12163 21.18922 0.008741 -0.019359 0.023179 3.32206 4.17133 21.18922 0.008741 -0.019359 0.023179 3.17196 8.15744 18.90451 0.000105 -0.060389 0.051660 3.83111 1.60670 12.61019 0.021244 0.003919 -0.074744 6.77719 3.20714 18.90451 0.000105 -0.060389 0.051660 0.22588 6.55700 12.61019 0.021244 0.003919 -0.074744 0.82071 2.41154 18.72814 0.007763 -0.003781 -0.016961 6.36534 7.54736 12.36558 0.031512 -0.036820 0.027979 4.42594 7.36184 18.72814 0.007763 -0.003781 -0.016961 2.76010 2.59706 12.36558 0.031512 -0.036820 0.027979 3.24585 8.79815 20.32116 0.009255 0.000318 -0.004053 3.86195 0.50537 11.67893 -0.008479 0.040203 0.061434 6.85109 3.84786 20.32116 0.009255 0.000318 -0.004053 0.25671 5.45567 11.67893 -0.008479 0.040203 0.061434 3.04907 9.21629 17.93219 -0.003558 0.038053 -0.044222 3.60319 1.02128 14.05576 -0.006284 -0.001053 -0.006994 6.65430 4.26600 17.93219 -0.003558 0.038053 -0.044222 -0.00204 5.97158 14.05576 -0.006284 -0.001053 -0.006994 2.02235 7.21579 18.91863 0.002892 0.025303 -0.002533 5.16036 2.32815 12.69947 -0.015431 -0.002257 -0.001762 5.62758 2.26550 18.91863 0.002892 0.025303 -0.002533 1.55512 7.27844 12.69947 -0.015431 -0.002257 -0.001762 1.24805 0.74288 16.43937 0.006334 -0.026415 -0.016059 5.38577 8.87673 14.29583 0.036304 -0.000984 0.012791 4.85329 5.69317 16.43937 0.006334 -0.026415 -0.016059 1.78054 3.92643 14.29583 0.036304 -0.000984 0.012791 2.01197 5.05429 16.78503 -0.000765 0.017102 -0.015902 4.86438 4.72952 13.75698 0.009553 -0.008808 -0.003840 5.61720 0.10400 16.78503 -0.000765 0.017102 -0.015902 1.25914 9.67982 13.75698 0.009553 -0.008808 -0.003840 0.52301 7.80268 15.84544 0.006176 -0.023165 0.004263 6.62702 1.92761 14.71408 -0.004450 -0.006719 0.021684 4.12825 2.85238 15.84544 0.006176 -0.023165 0.004263 3.02178 6.87790 14.71408 -0.004450 -0.006719 0.021684 1.18931 0.62938 20.58487 -0.001439 -0.006965 -0.008956 1.31040 7.93835 21.91592 0.000874 -0.022714 0.007777 4.79455 5.57968 20.58487 -0.001439 -0.006965 -0.008956 4.91564 2.98805 21.91592 0.000874 -0.022714 0.007777 1.71224 5.41290 20.77769 0.021929 0.027664 0.010228 2.00569 2.75806 22.07175 -0.018604 -0.006565 -0.007622 5.31748 0.46260 20.77769 0.021929 0.027664 0.010228 5.61093 7.70835 22.07175 -0.018604 -0.006565 -0.007622 3.44076 5.07176 23.14479 0.010315 -0.023415 0.003320 3.25188 3.25255 19.42487 0.029131 -0.029538 -0.025830 7.04599 0.12147 23.14479 0.010315 -0.023415 0.003320 6.85711 8.20285 19.42487 0.029131 -0.029538 -0.025830 0.97819 1.36467 17.14038 -0.006582 0.006098 -0.004856 5.70941 8.36042 13.45688 -0.006618 -0.015026 -0.012468 4.58343 6.31496 17.14038 -0.006582 0.006098 -0.004856 2.10417 3.41012 13.45688 -0.006618 -0.015026 -0.012468 1.91917 0.15824 16.84598 -0.010568 0.019749 0.001789 4.70849 9.56332 14.02645 -0.021787 0.012243 -0.010410 5.52440 5.10854 16.84598 -0.010568 0.019749 0.001789 1.10326 4.61303 14.02645 -0.021787 0.012243 -0.010410 1.34148 4.44052 16.42623 -0.033803 -0.006078 0.000021 5.73784 5.21103 13.83998 -0.017581 -0.002188 0.001035 4.94671 9.39081 16.42623 -0.033803 -0.006078 0.000021 2.13260 0.26073 13.83998 -0.017581 -0.002188 0.001035 1.58015 5.93286 16.71630 0.009183 -0.000218 0.008153 4.99082 3.94196 13.15593 -0.015525 -0.006242 0.006064 5.18539 0.98257 16.71630 0.009183 -0.000218 0.008153 1.38558 8.89225 13.15593 -0.015525 -0.006242 0.006064 1.46915 7.81235 15.55987 -0.000035 0.017466 -0.013329 6.05601 2.03843 13.84189 -0.002185 0.002333 -0.028697 5.07438 2.86206 15.55987 -0.000035 0.017466 -0.013329 2.45077 6.98873 13.84189 -0.002185 0.002333 -0.028697 0.16170 7.10125 15.18125 0.009192 0.000850 0.006828 0.24003 2.43713 14.54479 0.008513 0.002649 -0.004840 3.76694 2.15096 15.18125 0.009192 0.000850 0.006828 3.84526 7.38743 14.54479 0.008513 0.002649 -0.004840 0.99559 1.21884 19.77942 0.027164 0.012481 0.003286 1.22864 6.98523 21.65808 -0.008971 0.004132 0.026405 4.60083 6.16913 19.77942 0.027164 0.012481 0.003286 4.83387 2.03493 21.65808 -0.008971 0.004132 0.026405 2.00990 0.10609 20.35472 0.017900 -0.006780 -0.007679 2.11808 8.22424 21.38828 -0.001468 -0.020180 0.020139 5.61514 5.05638 20.35472 0.017900 -0.006780 -0.007679 5.72332 3.27395 21.38828 -0.001468 -0.020180 0.020139 0.91259 4.84209 20.54383 -0.016013 0.000657 0.004936 1.13805 3.11047 22.33319 -0.018658 0.031606 -0.015549 4.51783 -0.10820 20.54383 -0.016013 0.000657 0.004936 4.74328 8.06076 22.33319 -0.018658 0.031606 -0.015549 1.87176 6.01064 19.97356 -0.005329 0.013173 -0.015033 1.76827 1.94554 21.53236 0.006888 -0.016168 0.025201 5.47699 1.06035 19.97356 -0.005329 0.013173 -0.015033 5.37350 6.89584 21.53236 0.006888 -0.016168 0.025201 2.70079 5.53314 23.57469 -0.020676 0.012841 -0.007273 2.43449 3.10645 18.89227 0.006258 0.009725 -0.005513 6.30603 0.58285 23.57469 -0.020676 0.012841 -0.007273 6.03972 8.05674 18.89227 0.006258 0.009725 -0.005513 0.18013 -0.52857 23.78363 0.005286 0.013845 -0.007067 0.44020 7.86397 18.93598 -0.039288 0.039156 0.026141 3.78536 4.42173 23.78363 0.005286 0.013845 -0.007067 4.04543 2.91367 18.93598 -0.039288 0.039156 0.026141 ----------------------------------------------------------------------------------- total drift: 0.001326 -0.003024 -0.000023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6113409704 eV energy without entropy= -504.6004398874 energy(sigma->0) = -504.60589043 d Force = 0.1758425E-02[ 0.834E-03, 0.268E-02] d Energy = 0.1641082E-02 0.117E-03 d Force = 0.3291731E+01[ 0.333E+01, 0.325E+01] d Ewald = 0.3291753E+01-0.219E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1894271E-02 (-0.6540120E-01) number of electron 319.9999997 magnetization augmentation part 24.2849630 magnetization free energy = -0.499349917138E+03 energy without entropy= -0.499338861562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1302728E-02 (-0.1400747E-02) number of electron 319.9999997 magnetization augmentation part 24.2879648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 0.8622 free energy = -0.499351219867E+03 energy without entropy= -0.499341169141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2156090E-04 (-0.3923319E-04) number of electron 319.9999997 magnetization augmentation part 24.2811741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 0.9558 0.4732 free energy = -0.499351241428E+03 energy without entropy= -0.499338739999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6111749E-04 (-0.2197443E-04) number of electron 319.9999997 magnetization augmentation part 24.2893719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 1.8386 0.9896 0.2503 free energy = -0.499351180310E+03 energy without entropy= -0.499341674982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5409927E-04 (-0.1385544E-04) number of electron 319.9999997 magnetization augmentation part 24.2860419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 2.0871 0.8555 0.8011 0.2498 free energy = -0.499351126211E+03 energy without entropy= -0.499340321656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5086320E-05 (-0.2634393E-04) number of electron 319.9999997 magnetization augmentation part 24.2864575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.3012 1.0094 1.0094 0.2486 0.3250 free energy = -0.499351131297E+03 energy without entropy= -0.499340460411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7440103E-05 (-0.7173425E-05) number of electron 319.9999997 magnetization augmentation part 24.2864575 magnetization free energy = -0.499351123857E+03 energy without entropy= -0.499340344266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5550 2 -41.5550 3 -44.5376 4 -44.5376 5 -99.8932 6 -95.9866 7 -99.8931 8 -95.9867 9 -79.6811 10 -75.6668 11 -79.6811 12 -75.6667 13 -79.9011 14 -75.2636 15 -79.9011 16 -75.2637 17 -79.2394 18 -76.1494 19 -79.2394 20 -76.1494 21 -79.5665 22 -75.9108 23 -79.5665 24 -75.9109 25 -78.3730 26 -77.0517 27 -78.3730 28 -77.0517 29 -78.5745 30 -76.5427 31 -78.5745 32 -76.5427 33 -77.5236 34 -77.3374 35 -77.5236 36 -77.3374 37 -80.6279 38 -80.5803 39 -80.6279 40 -80.5803 41 -80.4956 42 -80.8322 43 -80.4956 44 -80.8322 45 -81.7158 46 -79.8196 47 -81.7158 48 -79.8196 49 -42.3103 50 -39.4881 51 -42.3103 52 -39.4880 53 -42.1167 54 -40.2801 55 -42.1167 56 -40.2801 57 -42.3572 58 -39.7737 59 -42.3572 60 -39.7737 61 -42.2383 62 -39.7155 63 -42.2383 64 -39.7155 65 -41.2652 66 -39.6258 67 -41.2652 68 -39.6259 69 -40.1418 70 -41.0830 71 -40.1417 72 -41.0830 73 -43.4379 74 -44.1152 75 -43.4379 76 -44.1152 77 -43.9122 78 -43.7806 79 -43.9122 80 -43.7805 81 -43.5545 82 -44.9301 83 -43.5545 84 -44.9301 85 -43.4167 86 -43.8563 87 -43.4167 88 -43.8563 89 -45.5995 90 -43.2070 91 -45.5995 92 -43.2071 93 -45.4666 94 -43.0816 95 -45.4666 96 -43.0816 E-fermi : -1.7990 XC(G=0): -4.3112 alpha+bet : -3.1374 Fermi energy: -1.7989923076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3442 2.00000 2 -28.3268 2.00000 3 -26.4016 2.00000 4 -26.3943 2.00000 5 -25.6547 2.00000 6 -25.6136 2.00000 7 -25.3832 2.00000 8 -25.3590 2.00000 9 -25.2692 2.00000 10 -25.1066 2.00000 11 -24.9490 2.00000 12 -24.9428 2.00000 13 -24.4941 2.00000 14 -24.4913 2.00000 15 -24.3854 2.00000 16 -24.3643 2.00000 17 -24.1895 2.00000 18 -24.1787 2.00000 19 -24.1563 2.00000 20 -24.1368 2.00000 21 -23.9811 2.00000 22 -23.8601 2.00000 23 -23.3328 2.00000 24 -23.3182 2.00000 25 -23.1202 2.00000 26 -23.1086 2.00000 27 -22.1830 2.00000 28 -22.1803 2.00000 29 -21.8219 2.00000 30 -21.8196 2.00000 31 -21.5826 2.00000 32 -21.4985 2.00000 33 -21.2227 2.00000 34 -21.1250 2.00000 35 -20.3062 2.00000 36 -20.2549 2.00000 37 -20.2409 2.00000 38 -20.2100 2.00000 39 -20.0825 2.00000 40 -20.0041 2.00000 41 -14.6754 2.00000 42 -14.2829 2.00000 43 -14.2618 2.00000 44 -14.2373 2.00000 45 -13.6933 2.00000 46 -13.5438 2.00000 47 -13.2651 2.00000 48 -13.2153 2.00000 49 -13.1765 2.00000 50 -12.8429 2.00000 51 -12.8130 2.00000 52 -12.6900 2.00000 53 -12.5981 2.00000 54 -12.5323 2.00000 55 -11.9030 2.00000 56 -11.7416 2.00000 57 -11.5705 2.00000 58 -11.4699 2.00000 59 -11.4282 2.00000 60 -11.3291 2.00000 61 -11.2671 2.00000 62 -11.1072 2.00000 63 -11.0250 2.00000 64 -11.0085 2.00000 65 -10.8155 2.00000 66 -10.7929 2.00000 67 -10.6150 2.00000 68 -10.6079 2.00000 69 -10.4572 2.00000 70 -10.3763 2.00000 71 -10.2516 2.00000 72 -10.0936 2.00000 73 -10.0171 2.00000 74 -9.9956 2.00000 75 -9.9455 2.00000 76 -9.9255 2.00000 77 -9.8914 2.00000 78 -9.7562 2.00000 79 -9.6630 2.00000 80 -9.6114 2.00000 81 -9.6014 2.00000 82 -9.5155 2.00000 83 -9.4730 2.00000 84 -9.3997 2.00000 85 -9.1499 2.00000 86 -8.7195 2.00000 87 -8.6737 2.00000 88 -8.5300 2.00000 89 -8.4899 2.00000 90 -8.3831 2.00000 91 -8.3361 2.00000 92 -8.3026 2.00000 93 -8.2671 2.00000 94 -8.2120 2.00000 95 -8.1351 2.00000 96 -8.1235 2.00000 97 -8.0105 2.00000 98 -7.9880 2.00000 99 -7.9131 2.00000 100 -7.8334 2.00000 101 -7.7954 2.00000 102 -7.7757 2.00000 103 -7.7525 2.00000 104 -7.7297 2.00000 105 -7.6833 2.00000 106 -7.6750 2.00000 107 -7.6584 2.00000 108 -7.5815 2.00000 109 -7.5704 2.00000 110 -7.5354 2.00000 111 -7.5196 2.00000 112 -7.4486 2.00000 113 -7.4330 2.00000 114 -7.2334 2.00000 115 -7.0994 2.00000 116 -6.9462 2.00000 117 -6.7619 2.00000 118 -6.7445 2.00000 119 -6.7057 2.00000 120 -6.6748 2.00000 121 -6.6391 2.00000 122 -6.6178 2.00000 123 -6.5018 2.00000 124 -6.4222 2.00000 125 -6.2581 2.00000 126 -6.1312 2.00000 127 -6.0221 2.00000 128 -6.0179 2.00000 129 -5.9560 2.00000 130 -5.9520 2.00000 131 -5.8964 2.00000 132 -5.8274 2.00000 133 -5.3954 2.00000 134 -5.3192 2.00000 135 -5.2551 2.00000 136 -5.2044 2.00000 137 -5.0222 2.00000 138 -4.9649 2.00000 139 -4.8601 2.00000 140 -4.7253 2.00000 141 -4.5286 2.00000 142 -4.4452 2.00000 143 -4.3884 2.00000 144 -4.2805 2.00000 145 -4.2152 2.00000 146 -4.1423 2.00000 147 -3.9009 2.00000 148 -3.8796 2.00000 149 -3.7513 2.00000 150 -3.7436 2.00000 151 -3.6455 2.00000 152 -3.6400 2.00000 153 -3.4598 2.00000 154 -3.3805 2.00000 155 -2.4461 2.00000 156 -2.3766 2.00000 157 -2.1925 2.00000 158 -2.0990 2.00000 159 -1.8838 1.98356 160 -1.8531 1.87386 161 -1.7757 0.51090 162 -0.5625 0.00000 163 -0.0428 0.00000 164 -0.0207 0.00000 165 0.6394 0.00000 166 1.0244 0.00000 167 1.4738 0.00000 168 1.5947 0.00000 169 1.7685 0.00000 170 1.8748 0.00000 171 2.0401 0.00000 172 2.1632 0.00000 173 2.4503 0.00000 174 2.4676 0.00000 175 2.6589 0.00000 176 2.7021 0.00000 177 2.8195 0.00000 178 2.8972 0.00000 179 2.9492 0.00000 180 3.0562 0.00000 181 3.0714 0.00000 182 3.1754 0.00000 183 3.1777 0.00000 184 3.2794 0.00000 185 3.3408 0.00000 186 3.4682 0.00000 187 3.5250 0.00000 188 3.6164 0.00000 189 3.6798 0.00000 190 3.7819 0.00000 191 3.8226 0.00000 192 4.0090 0.00000 193 4.0199 0.00000 194 4.1575 0.00000 195 4.1599 0.00000 196 4.2425 0.00000 197 4.3279 0.00000 198 4.3400 0.00000 199 4.4957 0.00000 200 4.5820 0.00000 201 4.6027 0.00000 202 4.7169 0.00000 203 4.9320 0.00000 204 4.9397 0.00000 205 5.0098 0.00000 206 5.0878 0.00000 207 5.1307 0.00000 208 5.2427 0.00000 209 5.3075 0.00000 210 5.3465 0.00000 211 5.4004 0.00000 212 5.4254 0.00000 213 5.4601 0.00000 214 5.6148 0.00000 215 5.6241 0.00000 216 5.6634 0.00000 217 5.7097 0.00000 218 5.7159 0.00000 219 5.7842 0.00000 220 5.8710 0.00000 221 5.9101 0.00000 222 5.9281 0.00000 223 5.9789 0.00000 224 6.0461 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3376 2.00000 2 -28.3289 2.00000 3 -26.3996 2.00000 4 -26.3960 2.00000 5 -25.6448 2.00000 6 -25.6242 2.00000 7 -25.3797 2.00000 8 -25.3680 2.00000 9 -25.2302 2.00000 10 -25.1446 2.00000 11 -24.9616 2.00000 12 -24.9602 2.00000 13 -24.5443 2.00000 14 -24.5360 2.00000 15 -24.3794 2.00000 16 -24.3688 2.00000 17 -24.2478 2.00000 18 -24.2389 2.00000 19 -24.0491 2.00000 20 -24.0185 2.00000 21 -23.9387 2.00000 22 -23.8601 2.00000 23 -23.3322 2.00000 24 -23.3248 2.00000 25 -23.1159 2.00000 26 -23.1099 2.00000 27 -22.1797 2.00000 28 -22.1781 2.00000 29 -21.8475 2.00000 30 -21.8466 2.00000 31 -21.5405 2.00000 32 -21.4975 2.00000 33 -21.1932 2.00000 34 -21.1472 2.00000 35 -20.2906 2.00000 36 -20.2587 2.00000 37 -20.2445 2.00000 38 -20.2355 2.00000 39 -20.0564 2.00000 40 -20.0173 2.00000 41 -14.6564 2.00000 42 -14.4723 2.00000 43 -14.2735 2.00000 44 -14.2657 2.00000 45 -13.6861 2.00000 46 -13.5990 2.00000 47 -13.2729 2.00000 48 -13.2155 2.00000 49 -13.0167 2.00000 50 -12.9984 2.00000 51 -12.9254 2.00000 52 -12.8040 2.00000 53 -12.5281 2.00000 54 -12.3745 2.00000 55 -11.8559 2.00000 56 -11.8163 2.00000 57 -11.4862 2.00000 58 -11.4472 2.00000 59 -11.2667 2.00000 60 -11.2240 2.00000 61 -11.1679 2.00000 62 -11.0911 2.00000 63 -10.9939 2.00000 64 -10.9654 2.00000 65 -10.8076 2.00000 66 -10.7142 2.00000 67 -10.6866 2.00000 68 -10.6188 2.00000 69 -10.4999 2.00000 70 -10.4439 2.00000 71 -10.1732 2.00000 72 -10.0539 2.00000 73 -10.0234 2.00000 74 -9.9669 2.00000 75 -9.9413 2.00000 76 -9.9226 2.00000 77 -9.8304 2.00000 78 -9.8106 2.00000 79 -9.7265 2.00000 80 -9.6838 2.00000 81 -9.5642 2.00000 82 -9.4753 2.00000 83 -9.4716 2.00000 84 -9.3698 2.00000 85 -9.1069 2.00000 86 -8.8282 2.00000 87 -8.6831 2.00000 88 -8.5563 2.00000 89 -8.4899 2.00000 90 -8.4074 2.00000 91 -8.3517 2.00000 92 -8.3386 2.00000 93 -8.2051 2.00000 94 -8.1945 2.00000 95 -8.0954 2.00000 96 -8.0739 2.00000 97 -7.9826 2.00000 98 -7.9822 2.00000 99 -7.9731 2.00000 100 -7.9406 2.00000 101 -7.8743 2.00000 102 -7.8537 2.00000 103 -7.7809 2.00000 104 -7.7499 2.00000 105 -7.6972 2.00000 106 -7.6415 2.00000 107 -7.6300 2.00000 108 -7.5641 2.00000 109 -7.5536 2.00000 110 -7.5359 2.00000 111 -7.4885 2.00000 112 -7.4847 2.00000 113 -7.3933 2.00000 114 -7.3528 2.00000 115 -7.0130 2.00000 116 -6.9841 2.00000 117 -6.7656 2.00000 118 -6.7519 2.00000 119 -6.6865 2.00000 120 -6.6573 2.00000 121 -6.6515 2.00000 122 -6.6314 2.00000 123 -6.3769 2.00000 124 -6.3725 2.00000 125 -6.2322 2.00000 126 -6.1707 2.00000 127 -6.1426 2.00000 128 -6.0751 2.00000 129 -5.9586 2.00000 130 -5.9500 2.00000 131 -5.9306 2.00000 132 -5.9242 2.00000 133 -5.4240 2.00000 134 -5.3708 2.00000 135 -5.2384 2.00000 136 -5.1995 2.00000 137 -5.0004 2.00000 138 -4.9750 2.00000 139 -4.8497 2.00000 140 -4.7847 2.00000 141 -4.5032 2.00000 142 -4.4727 2.00000 143 -4.3276 2.00000 144 -4.2805 2.00000 145 -4.2241 2.00000 146 -4.2069 2.00000 147 -3.9010 2.00000 148 -3.8972 2.00000 149 -3.7383 2.00000 150 -3.7227 2.00000 151 -3.6585 2.00000 152 -3.6548 2.00000 153 -3.4300 2.00000 154 -3.3894 2.00000 155 -2.4190 2.00000 156 -2.3855 2.00000 157 -2.1656 2.00000 158 -2.1198 2.00000 159 -1.8825 1.98176 160 -1.8673 1.94665 161 -1.4328 0.00000 162 -0.6866 0.00000 163 0.0158 0.00000 164 0.2376 0.00000 165 0.4566 0.00000 166 0.9335 0.00000 167 1.1661 0.00000 168 1.5242 0.00000 169 1.6125 0.00000 170 1.8300 0.00000 171 2.1475 0.00000 172 2.3239 0.00000 173 2.4086 0.00000 174 2.5092 0.00000 175 2.6375 0.00000 176 2.7204 0.00000 177 2.7977 0.00000 178 2.9016 0.00000 179 3.0986 0.00000 180 3.1443 0.00000 181 3.2379 0.00000 182 3.2967 0.00000 183 3.3114 0.00000 184 3.3304 0.00000 185 3.3567 0.00000 186 3.3979 0.00000 187 3.5018 0.00000 188 3.6588 0.00000 189 3.7730 0.00000 190 3.8358 0.00000 191 3.8448 0.00000 192 3.9318 0.00000 193 4.0449 0.00000 194 4.1216 0.00000 195 4.1242 0.00000 196 4.3590 0.00000 197 4.4571 0.00000 198 4.5011 0.00000 199 4.5473 0.00000 200 4.6214 0.00000 201 4.6702 0.00000 202 4.7472 0.00000 203 4.8212 0.00000 204 4.8452 0.00000 205 4.8696 0.00000 206 5.0266 0.00000 207 5.0519 0.00000 208 5.1683 0.00000 209 5.1700 0.00000 210 5.3011 0.00000 211 5.4067 0.00000 212 5.4171 0.00000 213 5.4689 0.00000 214 5.4994 0.00000 215 5.5809 0.00000 216 5.5880 0.00000 217 5.6746 0.00000 218 5.8085 0.00000 219 5.8199 0.00000 220 5.8625 0.00000 221 5.9234 0.00000 222 5.9306 0.00000 223 6.0054 0.00000 224 6.0933 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3356 2.00000 2 -28.3355 2.00000 3 -26.3979 2.00000 4 -26.3979 2.00000 5 -25.6309 2.00000 6 -25.6309 2.00000 7 -25.4048 2.00000 8 -25.4048 2.00000 9 -25.1337 2.00000 10 -25.1337 2.00000 11 -24.9730 2.00000 12 -24.9730 2.00000 13 -24.4929 2.00000 14 -24.4929 2.00000 15 -24.3750 2.00000 16 -24.3749 2.00000 17 -24.1866 2.00000 18 -24.1866 2.00000 19 -24.1474 2.00000 20 -24.1474 2.00000 21 -23.9132 2.00000 22 -23.9132 2.00000 23 -23.3256 2.00000 24 -23.3256 2.00000 25 -23.1150 2.00000 26 -23.1150 2.00000 27 -22.1818 2.00000 28 -22.1818 2.00000 29 -21.8216 2.00000 30 -21.8215 2.00000 31 -21.5390 2.00000 32 -21.5390 2.00000 33 -21.1778 2.00000 34 -21.1777 2.00000 35 -20.2760 2.00000 36 -20.2759 2.00000 37 -20.2253 2.00000 38 -20.2252 2.00000 39 -20.0446 2.00000 40 -20.0446 2.00000 41 -14.5164 2.00000 42 -14.5164 2.00000 43 -14.2699 2.00000 44 -14.2699 2.00000 45 -13.4305 2.00000 46 -13.4305 2.00000 47 -13.3379 2.00000 48 -13.3379 2.00000 49 -13.0480 2.00000 50 -13.0480 2.00000 51 -12.7537 2.00000 52 -12.7537 2.00000 53 -12.6199 2.00000 54 -12.6199 2.00000 55 -11.7191 2.00000 56 -11.7191 2.00000 57 -11.5340 2.00000 58 -11.5340 2.00000 59 -11.3521 2.00000 60 -11.3521 2.00000 61 -11.2336 2.00000 62 -11.2336 2.00000 63 -10.9962 2.00000 64 -10.9962 2.00000 65 -10.7628 2.00000 66 -10.7628 2.00000 67 -10.6427 2.00000 68 -10.6427 2.00000 69 -10.5664 2.00000 70 -10.5664 2.00000 71 -10.1291 2.00000 72 -10.1291 2.00000 73 -9.9933 2.00000 74 -9.9932 2.00000 75 -9.9059 2.00000 76 -9.9059 2.00000 77 -9.7051 2.00000 78 -9.7051 2.00000 79 -9.6547 2.00000 80 -9.6547 2.00000 81 -9.6070 2.00000 82 -9.6070 2.00000 83 -9.4800 2.00000 84 -9.4800 2.00000 85 -8.9633 2.00000 86 -8.9632 2.00000 87 -8.5556 2.00000 88 -8.5556 2.00000 89 -8.4318 2.00000 90 -8.4318 2.00000 91 -8.3227 2.00000 92 -8.3227 2.00000 93 -8.2761 2.00000 94 -8.2761 2.00000 95 -8.0969 2.00000 96 -8.0969 2.00000 97 -7.9883 2.00000 98 -7.9883 2.00000 99 -7.8783 2.00000 100 -7.8783 2.00000 101 -7.8339 2.00000 102 -7.8339 2.00000 103 -7.6851 2.00000 104 -7.6851 2.00000 105 -7.6502 2.00000 106 -7.6502 2.00000 107 -7.5712 2.00000 108 -7.5712 2.00000 109 -7.5508 2.00000 110 -7.5508 2.00000 111 -7.5264 2.00000 112 -7.5263 2.00000 113 -7.3576 2.00000 114 -7.3576 2.00000 115 -7.0783 2.00000 116 -7.0783 2.00000 117 -6.8256 2.00000 118 -6.8255 2.00000 119 -6.6681 2.00000 120 -6.6681 2.00000 121 -6.6094 2.00000 122 -6.6094 2.00000 123 -6.4213 2.00000 124 -6.4213 2.00000 125 -6.1218 2.00000 126 -6.1218 2.00000 127 -6.0730 2.00000 128 -6.0730 2.00000 129 -5.9656 2.00000 130 -5.9656 2.00000 131 -5.8622 2.00000 132 -5.8622 2.00000 133 -5.3385 2.00000 134 -5.3385 2.00000 135 -5.2365 2.00000 136 -5.2364 2.00000 137 -4.9932 2.00000 138 -4.9932 2.00000 139 -4.7807 2.00000 140 -4.7807 2.00000 141 -4.4789 2.00000 142 -4.4789 2.00000 143 -4.3236 2.00000 144 -4.3236 2.00000 145 -4.2193 2.00000 146 -4.2193 2.00000 147 -3.8938 2.00000 148 -3.8937 2.00000 149 -3.7183 2.00000 150 -3.7182 2.00000 151 -3.6764 2.00000 152 -3.6763 2.00000 153 -3.4138 2.00000 154 -3.4138 2.00000 155 -2.4051 2.00000 156 -2.4050 2.00000 157 -2.1460 2.00000 158 -2.1458 2.00000 159 -1.8721 1.96135 160 -1.8719 1.96093 161 -1.3744 0.00000 162 -1.3744 0.00000 163 0.3059 0.00000 164 0.3059 0.00000 165 1.0983 0.00000 166 1.0983 0.00000 167 1.1586 0.00000 168 1.1586 0.00000 169 1.6735 0.00000 170 1.6735 0.00000 171 1.9993 0.00000 172 1.9993 0.00000 173 2.4441 0.00000 174 2.4441 0.00000 175 2.7316 0.00000 176 2.7316 0.00000 177 2.9305 0.00000 178 2.9305 0.00000 179 3.1026 0.00000 180 3.1026 0.00000 181 3.1952 0.00000 182 3.1952 0.00000 183 3.2745 0.00000 184 3.2745 0.00000 185 3.3749 0.00000 186 3.3749 0.00000 187 3.6127 0.00000 188 3.6128 0.00000 189 3.6980 0.00000 190 3.6980 0.00000 191 3.9656 0.00000 192 3.9656 0.00000 193 4.2228 0.00000 194 4.2228 0.00000 195 4.2824 0.00000 196 4.2824 0.00000 197 4.4167 0.00000 198 4.4167 0.00000 199 4.4776 0.00000 200 4.4776 0.00000 201 4.7142 0.00000 202 4.7142 0.00000 203 4.8121 0.00000 204 4.8121 0.00000 205 4.9498 0.00000 206 4.9498 0.00000 207 5.0449 0.00000 208 5.0450 0.00000 209 5.0899 0.00000 210 5.0899 0.00000 211 5.3189 0.00000 212 5.3189 0.00000 213 5.4455 0.00000 214 5.4455 0.00000 215 5.6282 0.00000 216 5.6282 0.00000 217 5.6970 0.00000 218 5.6970 0.00000 219 5.7370 0.00000 220 5.7370 0.00000 221 5.8844 0.00000 222 5.8844 0.00000 223 5.9123 0.00000 224 5.9124 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3342 2.00000 2 -28.3323 2.00000 3 -26.3982 2.00000 4 -26.3973 2.00000 5 -25.6404 2.00000 6 -25.6172 2.00000 7 -25.4135 2.00000 8 -25.4049 2.00000 9 -25.1393 2.00000 10 -25.1177 2.00000 11 -25.0252 2.00000 12 -24.9479 2.00000 13 -24.5513 2.00000 14 -24.5434 2.00000 15 -24.3745 2.00000 16 -24.3737 2.00000 17 -24.2467 2.00000 18 -24.2401 2.00000 19 -24.0494 2.00000 20 -24.0139 2.00000 21 -23.9268 2.00000 22 -23.8693 2.00000 23 -23.3295 2.00000 24 -23.3272 2.00000 25 -23.1187 2.00000 26 -23.1076 2.00000 27 -22.1790 2.00000 28 -22.1788 2.00000 29 -21.8544 2.00000 30 -21.8438 2.00000 31 -21.5323 2.00000 32 -21.4948 2.00000 33 -21.2034 2.00000 34 -21.1437 2.00000 35 -20.2922 2.00000 36 -20.2625 2.00000 37 -20.2380 2.00000 38 -20.2363 2.00000 39 -20.0618 2.00000 40 -20.0120 2.00000 41 -14.6065 2.00000 42 -14.5597 2.00000 43 -14.2752 2.00000 44 -14.2646 2.00000 45 -13.5999 2.00000 46 -13.4538 2.00000 47 -13.3107 2.00000 48 -13.2942 2.00000 49 -13.0877 2.00000 50 -13.0645 2.00000 51 -12.8944 2.00000 52 -12.8276 2.00000 53 -12.5628 2.00000 54 -12.3871 2.00000 55 -11.7390 2.00000 56 -11.6428 2.00000 57 -11.5354 2.00000 58 -11.5268 2.00000 59 -11.3336 2.00000 60 -11.2290 2.00000 61 -11.1700 2.00000 62 -11.0706 2.00000 63 -10.9890 2.00000 64 -10.9466 2.00000 65 -10.7956 2.00000 66 -10.7408 2.00000 67 -10.7274 2.00000 68 -10.6367 2.00000 69 -10.5080 2.00000 70 -10.4704 2.00000 71 -10.0992 2.00000 72 -10.0503 2.00000 73 -9.9824 2.00000 74 -9.9625 2.00000 75 -9.9426 2.00000 76 -9.9361 2.00000 77 -9.8429 2.00000 78 -9.7645 2.00000 79 -9.7108 2.00000 80 -9.6184 2.00000 81 -9.6104 2.00000 82 -9.5305 2.00000 83 -9.4559 2.00000 84 -9.4014 2.00000 85 -9.0412 2.00000 86 -9.0140 2.00000 87 -8.6606 2.00000 88 -8.5448 2.00000 89 -8.4621 2.00000 90 -8.4547 2.00000 91 -8.4064 2.00000 92 -8.3139 2.00000 93 -8.2008 2.00000 94 -8.1481 2.00000 95 -8.1460 2.00000 96 -8.0389 2.00000 97 -8.0032 2.00000 98 -7.9807 2.00000 99 -7.9587 2.00000 100 -7.9531 2.00000 101 -7.8487 2.00000 102 -7.8150 2.00000 103 -7.7254 2.00000 104 -7.7199 2.00000 105 -7.6904 2.00000 106 -7.6490 2.00000 107 -7.5952 2.00000 108 -7.5495 2.00000 109 -7.5227 2.00000 110 -7.5117 2.00000 111 -7.4956 2.00000 112 -7.4698 2.00000 113 -7.4155 2.00000 114 -7.3386 2.00000 115 -7.1298 2.00000 116 -7.0484 2.00000 117 -6.8762 2.00000 118 -6.7565 2.00000 119 -6.6759 2.00000 120 -6.6547 2.00000 121 -6.6286 2.00000 122 -6.5507 2.00000 123 -6.4420 2.00000 124 -6.2661 2.00000 125 -6.2091 2.00000 126 -6.1873 2.00000 127 -6.1414 2.00000 128 -6.1356 2.00000 129 -5.9641 2.00000 130 -5.9606 2.00000 131 -5.9283 2.00000 132 -5.9099 2.00000 133 -5.4506 2.00000 134 -5.3332 2.00000 135 -5.2223 2.00000 136 -5.1841 2.00000 137 -4.9865 2.00000 138 -4.9709 2.00000 139 -4.8528 2.00000 140 -4.8159 2.00000 141 -4.5195 2.00000 142 -4.4412 2.00000 143 -4.3525 2.00000 144 -4.2849 2.00000 145 -4.2196 2.00000 146 -4.1940 2.00000 147 -3.9061 2.00000 148 -3.8881 2.00000 149 -3.7616 2.00000 150 -3.7031 2.00000 151 -3.6832 2.00000 152 -3.6537 2.00000 153 -3.4147 2.00000 154 -3.3901 2.00000 155 -2.4381 2.00000 156 -2.3768 2.00000 157 -2.1674 2.00000 158 -2.1108 2.00000 159 -1.8764 1.97139 160 -1.8698 1.95491 161 -1.1323 0.00000 162 -1.0625 0.00000 163 -0.1078 0.00000 164 0.0582 0.00000 165 0.7785 0.00000 166 0.9957 0.00000 167 1.3631 0.00000 168 1.5844 0.00000 169 1.8018 0.00000 170 1.8880 0.00000 171 2.0275 0.00000 172 2.0768 0.00000 173 2.5094 0.00000 174 2.5274 0.00000 175 2.5965 0.00000 176 2.7467 0.00000 177 2.8044 0.00000 178 2.8437 0.00000 179 3.0103 0.00000 180 3.0534 0.00000 181 3.1917 0.00000 182 3.2329 0.00000 183 3.2731 0.00000 184 3.3276 0.00000 185 3.3881 0.00000 186 3.3893 0.00000 187 3.5935 0.00000 188 3.6072 0.00000 189 3.6838 0.00000 190 3.7253 0.00000 191 3.8333 0.00000 192 3.8338 0.00000 193 4.0838 0.00000 194 4.1855 0.00000 195 4.2933 0.00000 196 4.2945 0.00000 197 4.4198 0.00000 198 4.4764 0.00000 199 4.5660 0.00000 200 4.5981 0.00000 201 4.6923 0.00000 202 4.8208 0.00000 203 4.8427 0.00000 204 4.9404 0.00000 205 4.9778 0.00000 206 4.9780 0.00000 207 5.0339 0.00000 208 5.1432 0.00000 209 5.2503 0.00000 210 5.2897 0.00000 211 5.3880 0.00000 212 5.3917 0.00000 213 5.4956 0.00000 214 5.5059 0.00000 215 5.5609 0.00000 216 5.6237 0.00000 217 5.6646 0.00000 218 5.6881 0.00000 219 5.7683 0.00000 220 5.8243 0.00000 221 5.8441 0.00000 222 5.9110 0.00000 223 5.9677 0.00000 224 5.9777 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.915 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.916 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.006 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.006 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.041 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.018 0.005 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.018 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.26044 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.39678 79150.93062-85689.51238 -318.97709 518.38180 133.19026 Hartree 83730.34197 83994.01567-78049.28561 -127.69908 244.00720 102.39571 E(xc) -1470.19049 -1470.31797 -1473.18669 -0.95296 1.48952 0.23928 Local ************************159389.06301 398.87466 -695.86436 -236.55901 n-local -843.96278 -837.10200 -853.60123 -2.50886 1.66807 0.70522 augment 206.53455 210.34063 219.03323 3.08561 -4.42818 0.17800 Kinetic 6060.52797 6101.20798 6248.11147 48.31535 -65.39223 -0.23176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70840 -6.69594 -5.86363 0.03374 0.12911 -0.06803 ------------------------------------------------------------------------------------- Total 3.10655 -2.30700 -2.50318 0.17136 -0.00906 -0.15032 in kB 2.68158 -1.99140 -2.16075 0.14792 -0.00782 -0.12976 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.369E+01 -.411E+00 0.148E+03 -.287E+01 0.661E+00 -.149E+03 -.859E+00 -.254E+00 0.139E+01 0.182E-03 0.312E-03 0.868E-03 0.369E+01 -.411E+00 0.148E+03 -.287E+01 0.661E+00 -.149E+03 -.859E+00 -.254E+00 0.139E+01 0.268E-03 -.282E-03 0.847E-03 0.246E+01 -.234E+01 -.278E+03 -.271E+01 0.177E+01 0.277E+03 0.266E+00 0.569E+00 0.126E+01 -.583E-04 0.568E-04 -.945E-03 0.246E+01 -.234E+01 -.278E+03 -.271E+01 0.177E+01 0.277E+03 0.266E+00 0.569E+00 0.126E+01 -.575E-04 0.412E-04 -.951E-03 -.629E+01 -.106E+02 -.290E+03 0.496E+01 0.122E+02 0.284E+03 0.133E+01 -.167E+01 0.557E+01 0.953E-04 0.679E-04 0.611E-03 0.522E+01 0.477E+01 0.994E+03 -.662E+01 -.732E+01 -.100E+04 0.142E+01 0.255E+01 0.619E+01 0.415E-03 0.256E-03 0.179E-02 -.629E+01 -.106E+02 -.290E+03 0.496E+01 0.122E+02 0.284E+03 0.133E+01 -.167E+01 0.557E+01 0.782E-04 -.537E-04 0.472E-03 0.522E+01 0.477E+01 0.994E+03 -.662E+01 -.732E+01 -.100E+04 0.142E+01 0.255E+01 0.619E+01 0.166E-03 -.406E-03 0.348E-02 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.208E+02 0.888E+01 0.668E-03 0.183E-02 0.167E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 -.274E-02 -.163E-02 0.868E-03 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.208E+02 0.888E+01 0.654E-03 0.186E-02 0.186E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 -.507E-03 -.439E-02 0.121E-02 -.328E+02 -.991E+02 -.835E+03 0.365E+02 0.112E+03 0.867E+03 -.371E+01 -.126E+02 -.316E+02 0.172E-02 -.263E-03 0.151E-02 -.674E+01 0.226E+03 0.127E+04 0.794E+01 -.266E+03 -.130E+04 -.122E+01 0.402E+02 0.355E+02 0.940E-03 -.142E-02 0.510E-02 -.328E+02 -.991E+02 -.835E+03 0.365E+02 0.112E+03 0.867E+03 -.371E+01 -.126E+02 -.316E+02 0.171E-02 -.337E-03 0.148E-02 -.674E+01 0.226E+03 0.127E+04 0.794E+01 -.266E+03 -.130E+04 -.122E+01 0.402E+02 0.355E+02 0.111E-02 -.630E-02 0.363E-02 0.797E+01 -.188E+03 0.728E+02 -.100E+02 0.225E+03 -.107E+03 0.208E+01 -.374E+02 0.342E+02 -.589E-04 0.311E-02 0.494E-02 0.560E+02 0.106E+03 0.492E+03 -.612E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 0.247E-03 0.797E-03 0.311E-02 0.797E+01 -.188E+03 0.728E+02 -.100E+02 0.225E+03 -.107E+03 0.208E+01 -.374E+02 0.342E+02 -.992E-04 0.275E-02 0.488E-02 0.560E+02 0.106E+03 0.492E+03 -.612E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 -.356E-03 -.143E-02 0.655E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.529E+01 0.283E-03 0.325E-03 0.371E-02 -.240E+03 -.972E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.279E-02 -.278E-02 0.267E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.529E+01 0.255E-03 0.317E-03 0.351E-02 -.240E+03 -.972E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.576E-03 -.866E-03 0.326E-02 -.167E+02 -.232E+02 0.222E+03 0.754E+01 0.247E+02 -.260E+03 0.920E+01 -.158E+01 0.385E+02 -.103E-02 -.106E-02 0.520E-02 0.216E+02 0.360E+02 0.586E+03 -.140E+02 -.470E+02 -.560E+03 -.756E+01 0.111E+02 -.265E+02 -.604E-03 -.105E-02 -.537E-03 -.167E+02 -.232E+02 0.222E+03 0.754E+01 0.247E+02 -.260E+03 0.920E+01 -.158E+01 0.385E+02 -.117E-02 -.178E-02 0.555E-02 0.216E+02 0.360E+02 0.586E+03 -.140E+02 -.470E+02 -.560E+03 -.756E+01 0.111E+02 -.265E+02 0.587E-03 -.374E-02 -.985E-03 -.343E+02 0.292E+02 0.686E+02 0.718E+02 -.382E+02 -.491E+02 -.375E+02 0.902E+01 -.196E+02 -.331E-02 0.571E-02 -.742E-03 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.821E+01 -.230E-02 -.500E-02 0.654E-02 -.343E+02 0.292E+02 0.686E+02 0.718E+02 -.382E+02 -.491E+02 -.375E+02 0.902E+01 -.196E+02 -.345E-02 0.644E-02 -.927E-03 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.821E+01 -.130E-02 -.142E-02 0.635E-02 0.498E+02 -.262E+02 0.184E+03 -.707E+02 0.404E+02 -.156E+03 0.210E+02 -.143E+02 -.285E+02 0.579E-03 -.126E-02 0.468E-02 -.545E+02 -.800E+01 0.508E+03 0.398E+02 -.683E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.689E-03 0.975E-03 0.109E-04 0.498E+02 -.262E+02 0.184E+03 -.707E+02 0.404E+02 -.156E+03 0.210E+02 -.143E+02 -.285E+02 0.534E-03 -.187E-02 0.327E-02 -.545E+02 -.800E+01 0.508E+03 0.398E+02 -.683E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.155E-02 0.702E-03 0.141E-02 0.689E+01 -.205E+01 -.749E+03 -.238E+02 0.367E+01 0.777E+03 0.169E+02 -.160E+01 -.273E+02 0.397E-02 -.304E-03 -.141E-02 0.127E+02 0.631E+01 -.108E+04 -.296E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.142E-02 -.262E-02 -.243E-02 0.689E+01 -.205E+01 -.749E+03 -.238E+02 0.367E+01 0.777E+03 0.169E+02 -.160E+01 -.273E+02 0.395E-02 -.361E-03 -.138E-02 0.127E+02 0.631E+01 -.108E+04 -.296E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.142E-02 -.263E-02 -.246E-02 0.563E+01 0.865E+00 -.807E+03 0.850E+01 0.150E+01 0.835E+03 -.141E+02 -.232E+01 -.277E+02 0.304E-02 0.972E-03 -.202E-02 -.304E+02 0.188E+02 -.106E+04 0.670E+02 -.115E+02 0.107E+04 -.366E+02 -.738E+01 -.109E+02 -.327E-02 0.481E-02 -.254E-02 0.563E+01 0.865E+00 -.807E+03 0.850E+01 0.150E+01 0.835E+03 -.141E+02 -.232E+01 -.277E+02 0.303E-02 0.103E-02 -.205E-02 -.304E+02 0.188E+02 -.106E+04 0.670E+02 -.115E+02 0.107E+04 -.366E+02 -.738E+01 -.109E+02 -.327E-02 0.482E-02 -.251E-02 -.184E+02 -.441E+02 -.109E+04 0.361E+02 0.543E+02 0.105E+04 -.177E+02 -.102E+02 0.366E+02 0.138E-02 0.999E-03 -.410E-02 0.654E+01 -.717E+01 -.420E+03 -.521E+01 0.192E+02 0.446E+03 -.128E+01 -.121E+02 -.256E+02 0.779E-03 -.121E-03 -.140E-02 -.184E+02 -.441E+02 -.109E+04 0.361E+02 0.543E+02 0.105E+04 -.177E+02 -.102E+02 0.366E+02 0.138E-02 0.101E-02 -.410E-02 0.654E+01 -.717E+01 -.420E+03 -.521E+01 0.192E+02 0.446E+03 -.128E+01 -.121E+02 -.256E+02 0.769E-03 -.342E-04 -.128E-02 0.140E+02 -.431E+02 -.313E+02 -.164E+02 0.485E+02 0.371E+02 0.237E+01 -.540E+01 -.581E+01 0.733E-04 -.125E-03 0.308E-03 0.228E+01 0.154E+02 0.174E+03 -.461E+00 -.184E+02 -.179E+03 -.183E+01 0.300E+01 0.483E+01 -.260E-03 0.319E-03 0.674E-03 0.140E+02 -.431E+02 -.313E+02 -.164E+02 0.485E+02 0.371E+02 0.237E+01 -.540E+01 -.581E+01 0.650E-04 -.175E-03 0.372E-03 0.228E+01 0.154E+02 0.174E+03 -.461E+00 -.184E+02 -.179E+03 -.183E+01 0.300E+01 0.483E+01 0.144E-03 -.266E-03 0.450E-03 -.460E+02 0.340E+02 -.121E+01 0.516E+02 -.390E+02 0.445E+01 -.567E+01 0.497E+01 -.321E+01 -.337E-04 0.612E-04 0.439E-03 0.384E+02 -.226E+02 0.129E+03 -.435E+02 0.276E+02 -.131E+03 0.504E+01 -.503E+01 0.190E+01 -.178E-03 0.303E-03 0.251E-03 -.460E+02 0.340E+02 -.121E+01 0.516E+02 -.390E+02 0.445E+01 -.567E+01 0.497E+01 -.321E+01 -.593E-04 -.521E-04 0.464E-03 0.384E+02 -.226E+02 0.129E+03 -.435E+02 0.276E+02 -.131E+03 0.504E+01 -.503E+01 0.190E+01 -.221E-04 -.266E-03 0.488E-03 0.514E+02 0.512E+02 0.545E+02 -.570E+02 -.566E+02 -.575E+02 0.559E+01 0.538E+01 0.302E+01 -.313E-03 0.103E-03 0.295E-03 -.365E+02 -.216E+02 0.115E+03 0.428E+02 0.252E+02 -.114E+03 -.628E+01 -.358E+01 -.632E+00 -.235E-03 -.374E-03 0.785E-03 0.514E+02 0.512E+02 0.545E+02 -.570E+02 -.566E+02 -.575E+02 0.559E+01 0.538E+01 0.302E+01 -.338E-03 0.255E-03 0.296E-03 -.365E+02 -.216E+02 0.115E+03 0.428E+02 0.252E+02 -.114E+03 -.628E+01 -.358E+01 -.632E+00 0.302E-04 0.140E-03 0.531E-03 0.343E+02 -.610E+02 0.203E+02 -.378E+02 0.683E+02 -.208E+02 0.345E+01 -.738E+01 0.496E+00 -.827E-04 -.185E-04 0.333E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.832E+00 0.581E+01 0.456E+01 -.247E-03 -.334E-03 0.740E-03 0.343E+02 -.610E+02 0.203E+02 -.378E+02 0.683E+02 -.208E+02 0.345E+01 -.738E+01 0.496E+00 -.106E-03 0.719E-04 0.228E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.832E+00 0.581E+01 0.456E+01 0.131E-04 0.535E-03 0.790E-03 -.680E+02 -.937E+01 0.655E+02 0.756E+02 0.949E+01 -.678E+02 -.759E+01 -.121E+00 0.226E+01 0.166E-04 0.347E-04 0.673E-03 -.165E+01 -.266E+01 0.159E+03 -.135E+01 0.318E+01 -.163E+03 0.301E+01 -.502E+00 0.459E+01 -.989E-04 0.973E-05 0.310E-03 -.680E+02 -.937E+01 0.655E+02 0.756E+02 0.949E+01 -.678E+02 -.759E+01 -.121E+00 0.226E+01 -.447E-04 -.854E-04 0.414E-03 -.165E+01 -.266E+01 0.159E+03 -.135E+01 0.318E+01 -.163E+03 0.301E+01 -.502E+00 0.459E+01 0.272E-03 -.449E-05 0.712E-03 0.302E+02 0.318E+02 0.828E+02 -.326E+02 -.361E+02 -.868E+02 0.236E+01 0.429E+01 0.396E+01 0.104E-03 0.538E-05 0.875E-03 -.607E+02 -.377E+02 0.109E+03 0.676E+02 0.419E+02 -.110E+03 -.680E+01 -.418E+01 0.131E+01 0.283E-04 -.195E-04 0.313E-03 0.302E+02 0.318E+02 0.828E+02 -.326E+02 -.361E+02 -.868E+02 0.236E+01 0.429E+01 0.396E+01 0.139E-03 0.918E-05 0.498E-03 -.607E+02 -.377E+02 0.109E+03 0.676E+02 0.419E+02 -.110E+03 -.680E+01 -.418E+01 0.131E+01 0.671E-04 0.719E-04 0.473E-03 0.531E+01 -.163E+02 -.444E+02 -.661E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.532E+01 0.949E-04 0.131E-03 -.304E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.698E+00 0.750E+01 0.193E+01 0.120E-03 -.752E-04 -.478E-03 0.531E+01 -.163E+02 -.444E+02 -.661E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.532E+01 0.935E-04 0.120E-03 -.290E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.698E+00 0.750E+01 0.193E+01 0.120E-03 -.736E-04 -.484E-03 -.494E+02 0.143E+02 -.982E+02 0.555E+02 -.182E+02 0.965E+02 -.609E+01 0.386E+01 0.162E+01 0.589E-04 0.662E-04 -.257E-03 -.479E+02 -.155E+02 -.141E+03 0.537E+02 0.176E+02 0.137E+03 -.577E+01 -.212E+01 0.366E+01 0.162E-03 -.864E-04 -.486E-03 -.494E+02 0.143E+02 -.982E+02 0.555E+02 -.182E+02 0.965E+02 -.609E+01 0.386E+01 0.162E+01 0.575E-04 0.529E-04 -.254E-03 -.479E+02 -.155E+02 -.141E+03 0.537E+02 0.176E+02 0.137E+03 -.577E+01 -.212E+01 0.366E+01 0.160E-03 -.906E-04 -.491E-03 0.417E+02 0.185E+02 -.111E+03 -.473E+02 -.225E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.612E-04 -.558E-04 -.278E-03 0.725E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.208E+03 0.743E+01 -.309E+01 -.229E+01 0.813E-04 0.150E-03 -.652E-03 0.417E+02 0.185E+02 -.111E+03 -.473E+02 -.225E+02 0.109E+03 0.554E+01 0.396E+01 0.152E+01 -.626E-04 -.443E-04 -.281E-03 0.725E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.208E+03 0.743E+01 -.309E+01 -.229E+01 0.818E-04 0.152E-03 -.650E-03 -.369E+01 -.173E+02 -.510E+02 0.479E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.543E+01 0.674E-04 0.109E-03 -.110E-03 0.466E+01 0.495E+02 -.130E+03 -.624E+01 -.555E+02 0.127E+03 0.157E+01 0.596E+01 0.388E+01 -.183E-03 -.108E-03 -.725E-03 -.369E+01 -.173E+02 -.510E+02 0.479E+01 0.214E+02 0.455E+02 -.113E+01 -.404E+01 0.543E+01 0.657E-04 0.121E-03 -.123E-03 0.466E+01 0.495E+02 -.130E+03 -.624E+01 -.555E+02 0.127E+03 0.157E+01 0.596E+01 0.388E+01 -.183E-03 -.108E-03 -.718E-03 0.647E+02 -.433E+02 -.221E+03 -.711E+02 0.475E+02 0.224E+03 0.642E+01 -.416E+01 -.353E+01 -.129E-03 0.957E-04 -.581E-03 0.384E+02 0.653E+01 -.639E+01 -.450E+02 -.765E+01 0.211E+01 0.662E+01 0.112E+01 0.424E+01 -.429E-04 -.842E-04 -.573E-05 0.647E+02 -.433E+02 -.221E+03 -.711E+02 0.475E+02 0.224E+03 0.642E+01 -.416E+01 -.353E+01 -.129E-03 0.973E-04 -.581E-03 0.384E+02 0.653E+01 -.639E+01 -.450E+02 -.765E+01 0.211E+01 0.662E+01 0.112E+01 0.424E+01 -.474E-04 -.663E-04 0.227E-04 -.317E+02 0.515E+02 -.240E+03 0.349E+02 -.571E+02 0.245E+03 -.315E+01 0.566E+01 -.533E+01 0.123E-03 -.636E-04 -.603E-03 -.316E+02 0.217E+02 -.104E+02 0.377E+02 -.243E+02 0.660E+01 -.620E+01 0.261E+01 0.377E+01 0.598E-04 -.362E-04 0.373E-04 -.317E+02 0.515E+02 -.240E+03 0.349E+02 -.571E+02 0.245E+03 -.315E+01 0.566E+01 -.533E+01 0.123E-03 -.652E-04 -.604E-03 -.316E+02 0.217E+02 -.104E+02 0.377E+02 -.243E+02 0.660E+01 -.620E+01 0.261E+01 0.377E+01 0.593E-04 -.500E-04 0.421E-05 ----------------------------------------------------------------------------------------------- 0.230E+02 0.533E+02 0.108E+03 -.782E-13 -.604E-13 0.106E-11 -.230E+02 -.533E+02 -.108E+03 0.655E-02 -.392E-02 0.611E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15519 -0.10343 15.12372 -0.021184 0.000579 0.014911 3.45005 4.84686 15.12372 -0.021184 0.000579 0.014911 6.92805 9.12157 21.18872 0.011566 -0.018110 0.028932 3.32281 4.17128 21.18872 0.011566 -0.018110 0.028932 3.17235 8.15848 18.90538 0.000552 -0.092935 0.083072 3.83060 1.60569 12.61078 0.025954 -0.007718 -0.109670 6.77759 3.20819 18.90538 0.000552 -0.092935 0.083072 0.22537 6.55598 12.61078 0.025954 -0.007718 -0.109670 0.82105 2.41254 18.72864 0.008472 -0.002691 -0.021669 6.36450 7.54566 12.36441 0.036675 -0.042359 0.035314 4.42628 7.36283 18.72864 0.008472 -0.002691 -0.021669 2.75927 2.59536 12.36441 0.036675 -0.042359 0.035314 3.24700 8.79797 20.32276 0.007823 0.004584 -0.011001 3.86242 0.50327 11.68014 -0.011421 0.054964 0.079676 6.85224 3.84767 20.32276 0.007823 0.004584 -0.011001 0.25719 5.45356 11.68014 -0.011421 0.054964 0.079676 3.04911 9.21768 17.93410 -0.007047 0.051950 -0.058548 3.60292 1.02116 14.05654 -0.010106 -0.000221 -0.000238 6.65435 4.26739 17.93410 -0.007047 0.051950 -0.058548 -0.00232 5.97145 14.05654 -0.010106 -0.000221 -0.000238 2.02290 7.21625 18.92007 0.008632 0.036996 -0.009950 5.15978 2.32749 12.69932 -0.020187 -0.000727 0.003277 5.62814 2.26596 18.92007 0.008632 0.036996 -0.009950 1.55454 7.27779 12.69932 -0.020187 -0.000727 0.003277 1.24737 0.74218 16.44044 0.010555 -0.034021 -0.020595 5.38577 8.87600 14.29460 0.035469 0.005273 0.022855 4.85260 5.69247 16.44044 0.010555 -0.034021 -0.020595 1.78054 3.92571 14.29460 0.035469 0.005273 0.022855 2.01062 5.05617 16.78323 -0.009634 0.037074 -0.015094 4.86408 4.72826 13.75832 0.016301 -0.006198 -0.007534 5.61586 0.10587 16.78323 -0.009634 0.037074 -0.015094 1.25885 9.67855 13.75832 0.016301 -0.006198 -0.007534 0.52288 7.80223 15.84595 -0.012805 -0.029243 0.002739 6.62729 1.92786 14.71321 -0.006605 -0.015918 0.033848 4.12812 2.85193 15.84595 -0.012805 -0.029243 0.002739 3.02206 6.87815 14.71321 -0.006605 -0.015918 0.033848 1.19077 0.62969 20.58516 -0.007885 0.000800 -0.010997 1.31061 7.93761 21.91631 -0.009350 -0.029977 0.008245 4.79600 5.57999 20.58516 -0.007885 0.000800 -0.010997 4.91585 2.98732 21.91631 -0.009350 -0.029977 0.008245 1.71363 5.41291 20.77755 0.019263 0.028722 0.009641 2.00484 2.75970 22.07177 -0.015946 -0.019859 -0.015639 5.31887 0.46262 20.77755 0.019263 0.028722 0.009641 5.61007 7.71000 22.07177 -0.015946 -0.019859 -0.015639 3.44179 5.07247 23.14464 0.018605 -0.036928 0.010873 3.25217 3.25264 19.42458 0.048179 -0.030603 -0.022999 7.04703 0.12218 23.14464 0.018605 -0.036928 0.010873 6.85741 8.20293 19.42458 0.048179 -0.030603 -0.022999 0.97842 1.36388 17.14163 -0.011175 0.012824 0.000116 5.70901 8.36003 13.45584 -0.004252 -0.019383 -0.020621 4.58365 6.31417 17.14163 -0.011175 0.012824 0.000116 2.10377 3.40974 13.45584 -0.004252 -0.019383 -0.020621 1.91835 0.15714 16.84675 -0.011800 0.021528 -0.000503 4.70826 9.56241 14.02565 -0.020350 0.011683 -0.011160 5.52359 5.10743 16.84675 -0.011800 0.021528 -0.000503 1.10303 4.61212 14.02565 -0.020350 0.011683 -0.011160 1.33980 4.44165 16.42671 -0.034735 -0.010674 -0.002424 5.73746 5.20967 13.84059 -0.014264 0.003773 0.003422 4.94503 9.39194 16.42671 -0.034735 -0.010674 -0.002424 2.13223 0.25938 13.84059 -0.014264 0.003773 0.003422 1.57790 5.93470 16.71277 0.019827 -0.015556 0.009940 4.99070 3.94110 13.15706 -0.017995 -0.015122 -0.000410 5.18314 0.98441 16.71277 0.019827 -0.015556 0.009940 1.38547 8.89140 13.15706 -0.017995 -0.015122 -0.000410 1.46821 7.81326 15.55945 0.020696 0.019231 -0.016924 6.05568 2.03808 13.84174 -0.002130 0.005877 -0.037009 5.07344 2.86297 15.55945 0.020696 0.019231 -0.016924 2.45044 6.98838 13.84174 -0.002130 0.005877 -0.037009 0.16202 7.10085 15.18083 0.007301 0.003861 0.012201 0.24030 2.43703 14.54393 0.013826 0.007823 -0.009333 3.76726 2.15056 15.18083 0.007301 0.003861 0.012201 3.84553 7.38732 14.54393 0.013826 0.007823 -0.009333 0.99736 1.21997 19.78010 0.025905 0.008096 0.005122 1.22919 6.98448 21.65772 -0.007666 0.010862 0.028424 4.60260 6.17027 19.78010 0.025905 0.008096 0.005122 4.83443 2.03418 21.65772 -0.007666 0.010862 0.028424 2.01166 0.10707 20.35542 0.021907 -0.011268 -0.008505 2.11790 8.22412 21.38889 0.006701 -0.018627 0.016788 5.61689 5.05736 20.35542 0.021907 -0.011268 -0.008505 5.72313 3.27382 21.38889 0.006701 -0.018627 0.016788 0.91389 4.84215 20.54382 -0.015901 0.001216 0.005932 1.13612 3.11172 22.32963 -0.024855 0.038722 -0.012745 4.51912 -0.10815 20.54382 -0.015901 0.001216 0.005932 4.74136 8.06201 22.32963 -0.024855 0.038722 -0.012745 1.87296 6.01112 19.97363 -0.005011 0.012997 -0.015000 1.76865 1.94632 21.53274 0.012307 -0.010961 0.030378 5.47819 1.06082 19.97363 -0.005011 0.012997 -0.015000 5.37389 6.89661 21.53274 0.012307 -0.010961 0.030378 2.70041 5.53299 23.57281 -0.024745 0.016408 -0.005583 2.43471 3.10676 18.89266 -0.005595 0.007066 -0.014083 6.30565 0.58270 23.57281 -0.024745 0.016408 -0.005583 6.03995 8.05706 18.89266 -0.005595 0.007066 -0.014083 0.17888 -0.52885 23.78419 0.000868 0.023388 -0.018307 0.44036 7.86333 18.93555 -0.044742 0.042800 0.030835 3.78411 4.42145 23.78419 0.000868 0.023388 -0.018307 4.04559 2.91304 18.93555 -0.044742 0.042800 0.030835 ----------------------------------------------------------------------------------- total drift: 0.000070 -0.004475 0.003583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6115651467 eV energy without entropy= -504.6007855551 energy(sigma->0) = -504.60617535 d Force = 0.2156959E-03[ 0.547E-04, 0.377E-03] d Energy = 0.2241762E-03-0.848E-05 d Force = 0.1511748E+01[ 0.152E+01, 0.150E+01] d Ewald = 0.1511749E+01-0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4184779E-03 (-0.3942725E-01) number of electron 319.9999997 magnetization augmentation part 24.2872294 magnetization free energy = -0.499350712819E+03 energy without entropy= -0.499340469913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8457473E-03 (-0.8417053E-03) number of electron 319.9999997 magnetization augmentation part 24.2817700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 0.8117 free energy = -0.499351558567E+03 energy without entropy= -0.499339387084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1534617E-03 (-0.3972970E-04) number of electron 319.9999997 magnetization augmentation part 24.2932886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6738 1.0470 0.3007 free energy = -0.499351712028E+03 energy without entropy= -0.499343769115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2667995E-03 (-0.1710911E-04) number of electron 319.9999997 magnetization augmentation part 24.2857774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 2.0487 0.9755 0.2742 free energy = -0.499351445229E+03 energy without entropy= -0.499340524368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5852053E-06 (-0.9842944E-05) number of electron 319.9999997 magnetization augmentation part 24.2857774 magnetization free energy = -0.499351445814E+03 energy without entropy= -0.499340622578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5543 2 -41.5543 3 -44.5401 4 -44.5401 5 -99.8952 6 -95.9845 7 -99.8952 8 -95.9847 9 -79.6838 10 -75.6650 11 -79.6838 12 -75.6647 13 -79.9036 14 -75.2629 15 -79.9036 16 -75.2632 17 -79.2362 18 -76.1444 19 -79.2362 20 -76.1444 21 -79.5710 22 -75.9093 23 -79.5710 24 -75.9095 25 -78.3728 26 -77.0511 27 -78.3728 28 -77.0511 29 -78.5736 30 -76.5455 31 -78.5736 32 -76.5455 33 -77.5221 34 -77.3360 35 -77.5221 36 -77.3360 37 -80.6302 38 -80.5831 39 -80.6302 40 -80.5831 41 -80.4970 42 -80.8338 43 -80.4970 44 -80.8338 45 -81.7158 46 -79.8227 47 -81.7158 48 -79.8227 49 -42.3090 50 -39.4880 51 -42.3090 52 -39.4880 53 -42.1179 54 -40.2766 55 -42.1179 56 -40.2766 57 -42.3545 58 -39.7777 59 -42.3545 60 -39.7777 61 -42.2342 62 -39.7189 63 -42.2342 64 -39.7189 65 -41.2671 66 -39.6241 67 -41.2671 68 -39.6241 69 -40.1377 70 -41.0806 71 -40.1377 72 -41.0806 73 -43.4401 74 -44.1184 75 -43.4401 76 -44.1184 77 -43.9140 78 -43.7854 79 -43.9140 80 -43.7854 81 -43.5546 82 -44.9301 83 -43.5546 84 -44.9301 85 -43.4172 86 -43.8589 87 -43.4172 88 -43.8589 89 -45.5974 90 -43.2107 91 -45.5974 92 -43.2107 93 -45.4681 94 -43.0895 95 -45.4681 96 -43.0895 E-fermi : -1.7987 XC(G=0): -4.3081 alpha+bet : -3.1374 Fermi energy: -1.7987006590 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3449 2.00000 2 -28.3274 2.00000 3 -26.4015 2.00000 4 -26.3941 2.00000 5 -25.6565 2.00000 6 -25.6155 2.00000 7 -25.3862 2.00000 8 -25.3616 2.00000 9 -25.2707 2.00000 10 -25.1082 2.00000 11 -24.9509 2.00000 12 -24.9441 2.00000 13 -24.4972 2.00000 14 -24.4948 2.00000 15 -24.3859 2.00000 16 -24.3647 2.00000 17 -24.1869 2.00000 18 -24.1792 2.00000 19 -24.1587 2.00000 20 -24.1411 2.00000 21 -23.9834 2.00000 22 -23.8634 2.00000 23 -23.3307 2.00000 24 -23.3160 2.00000 25 -23.1200 2.00000 26 -23.1085 2.00000 27 -22.1822 2.00000 28 -22.1796 2.00000 29 -21.8203 2.00000 30 -21.8179 2.00000 31 -21.5810 2.00000 32 -21.4969 2.00000 33 -21.2262 2.00000 34 -21.1292 2.00000 35 -20.3076 2.00000 36 -20.2581 2.00000 37 -20.2411 2.00000 38 -20.2100 2.00000 39 -20.0791 2.00000 40 -19.9999 2.00000 41 -14.6777 2.00000 42 -14.2823 2.00000 43 -14.2606 2.00000 44 -14.2391 2.00000 45 -13.6956 2.00000 46 -13.5464 2.00000 47 -13.2654 2.00000 48 -13.2175 2.00000 49 -13.1763 2.00000 50 -12.8474 2.00000 51 -12.8172 2.00000 52 -12.6942 2.00000 53 -12.6031 2.00000 54 -12.5336 2.00000 55 -11.9053 2.00000 56 -11.7429 2.00000 57 -11.5712 2.00000 58 -11.4703 2.00000 59 -11.4295 2.00000 60 -11.3296 2.00000 61 -11.2670 2.00000 62 -11.1049 2.00000 63 -11.0217 2.00000 64 -11.0089 2.00000 65 -10.8131 2.00000 66 -10.7947 2.00000 67 -10.6130 2.00000 68 -10.6085 2.00000 69 -10.4589 2.00000 70 -10.3773 2.00000 71 -10.2538 2.00000 72 -10.0957 2.00000 73 -10.0154 2.00000 74 -9.9966 2.00000 75 -9.9440 2.00000 76 -9.9265 2.00000 77 -9.8932 2.00000 78 -9.7541 2.00000 79 -9.6621 2.00000 80 -9.6138 2.00000 81 -9.6034 2.00000 82 -9.5152 2.00000 83 -9.4750 2.00000 84 -9.3994 2.00000 85 -9.1500 2.00000 86 -8.7216 2.00000 87 -8.6733 2.00000 88 -8.5316 2.00000 89 -8.4905 2.00000 90 -8.3838 2.00000 91 -8.3375 2.00000 92 -8.3035 2.00000 93 -8.2686 2.00000 94 -8.2135 2.00000 95 -8.1343 2.00000 96 -8.1227 2.00000 97 -8.0113 2.00000 98 -7.9883 2.00000 99 -7.9141 2.00000 100 -7.8354 2.00000 101 -7.7966 2.00000 102 -7.7763 2.00000 103 -7.7542 2.00000 104 -7.7294 2.00000 105 -7.6848 2.00000 106 -7.6757 2.00000 107 -7.6603 2.00000 108 -7.5829 2.00000 109 -7.5722 2.00000 110 -7.5366 2.00000 111 -7.5210 2.00000 112 -7.4474 2.00000 113 -7.4331 2.00000 114 -7.2333 2.00000 115 -7.0982 2.00000 116 -6.9448 2.00000 117 -6.7610 2.00000 118 -6.7463 2.00000 119 -6.7048 2.00000 120 -6.6752 2.00000 121 -6.6404 2.00000 122 -6.6206 2.00000 123 -6.5029 2.00000 124 -6.4221 2.00000 125 -6.2571 2.00000 126 -6.1331 2.00000 127 -6.0221 2.00000 128 -6.0207 2.00000 129 -5.9559 2.00000 130 -5.9523 2.00000 131 -5.8965 2.00000 132 -5.8283 2.00000 133 -5.3936 2.00000 134 -5.3174 2.00000 135 -5.2550 2.00000 136 -5.2039 2.00000 137 -5.0215 2.00000 138 -4.9643 2.00000 139 -4.8591 2.00000 140 -4.7246 2.00000 141 -4.5269 2.00000 142 -4.4443 2.00000 143 -4.3866 2.00000 144 -4.2790 2.00000 145 -4.2141 2.00000 146 -4.1401 2.00000 147 -3.9005 2.00000 148 -3.8793 2.00000 149 -3.7508 2.00000 150 -3.7441 2.00000 151 -3.6453 2.00000 152 -3.6387 2.00000 153 -3.4620 2.00000 154 -3.3820 2.00000 155 -2.4439 2.00000 156 -2.3748 2.00000 157 -2.1921 2.00000 158 -2.0984 2.00000 159 -1.8834 1.98346 160 -1.8527 1.87305 161 -1.7756 0.51378 162 -0.5628 0.00000 163 -0.0435 0.00000 164 -0.0196 0.00000 165 0.6391 0.00000 166 1.0249 0.00000 167 1.4732 0.00000 168 1.5966 0.00000 169 1.7686 0.00000 170 1.8750 0.00000 171 2.0395 0.00000 172 2.1642 0.00000 173 2.4500 0.00000 174 2.4676 0.00000 175 2.6615 0.00000 176 2.7025 0.00000 177 2.8195 0.00000 178 2.8969 0.00000 179 2.9491 0.00000 180 3.0569 0.00000 181 3.0701 0.00000 182 3.1734 0.00000 183 3.1787 0.00000 184 3.2763 0.00000 185 3.3396 0.00000 186 3.4694 0.00000 187 3.5261 0.00000 188 3.6187 0.00000 189 3.6827 0.00000 190 3.7861 0.00000 191 3.8234 0.00000 192 4.0102 0.00000 193 4.0181 0.00000 194 4.1579 0.00000 195 4.1607 0.00000 196 4.2424 0.00000 197 4.3273 0.00000 198 4.3450 0.00000 199 4.5005 0.00000 200 4.5851 0.00000 201 4.6096 0.00000 202 4.7162 0.00000 203 4.9320 0.00000 204 4.9420 0.00000 205 5.0103 0.00000 206 5.0967 0.00000 207 5.1308 0.00000 208 5.2412 0.00000 209 5.3113 0.00000 210 5.3463 0.00000 211 5.4008 0.00000 212 5.4300 0.00000 213 5.4618 0.00000 214 5.6160 0.00000 215 5.6259 0.00000 216 5.6681 0.00000 217 5.7115 0.00000 218 5.7210 0.00000 219 5.7857 0.00000 220 5.8717 0.00000 221 5.9126 0.00000 222 5.9292 0.00000 223 5.9801 0.00000 224 6.0462 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3383 2.00000 2 -28.3295 2.00000 3 -26.3995 2.00000 4 -26.3958 2.00000 5 -25.6466 2.00000 6 -25.6261 2.00000 7 -25.3827 2.00000 8 -25.3708 2.00000 9 -25.2317 2.00000 10 -25.1462 2.00000 11 -24.9634 2.00000 12 -24.9618 2.00000 13 -24.5491 2.00000 14 -24.5402 2.00000 15 -24.3798 2.00000 16 -24.3692 2.00000 17 -24.2447 2.00000 18 -24.2356 2.00000 19 -24.0526 2.00000 20 -24.0224 2.00000 21 -23.9415 2.00000 22 -23.8636 2.00000 23 -23.3301 2.00000 24 -23.3227 2.00000 25 -23.1157 2.00000 26 -23.1097 2.00000 27 -22.1790 2.00000 28 -22.1774 2.00000 29 -21.8458 2.00000 30 -21.8450 2.00000 31 -21.5389 2.00000 32 -21.4959 2.00000 33 -21.1969 2.00000 34 -21.1512 2.00000 35 -20.2916 2.00000 36 -20.2610 2.00000 37 -20.2456 2.00000 38 -20.2360 2.00000 39 -20.0527 2.00000 40 -20.0132 2.00000 41 -14.6590 2.00000 42 -14.4752 2.00000 43 -14.2723 2.00000 44 -14.2645 2.00000 45 -13.6884 2.00000 46 -13.6015 2.00000 47 -13.2738 2.00000 48 -13.2156 2.00000 49 -13.0188 2.00000 50 -13.0012 2.00000 51 -12.9289 2.00000 52 -12.8069 2.00000 53 -12.5325 2.00000 54 -12.3774 2.00000 55 -11.8580 2.00000 56 -11.8176 2.00000 57 -11.4866 2.00000 58 -11.4473 2.00000 59 -11.2675 2.00000 60 -11.2244 2.00000 61 -11.1685 2.00000 62 -11.0899 2.00000 63 -10.9914 2.00000 64 -10.9653 2.00000 65 -10.8052 2.00000 66 -10.7120 2.00000 67 -10.6882 2.00000 68 -10.6197 2.00000 69 -10.5019 2.00000 70 -10.4448 2.00000 71 -10.1749 2.00000 72 -10.0557 2.00000 73 -10.0251 2.00000 74 -9.9658 2.00000 75 -9.9398 2.00000 76 -9.9240 2.00000 77 -9.8325 2.00000 78 -9.8126 2.00000 79 -9.7247 2.00000 80 -9.6826 2.00000 81 -9.5654 2.00000 82 -9.4768 2.00000 83 -9.4716 2.00000 84 -9.3700 2.00000 85 -9.1062 2.00000 86 -8.8277 2.00000 87 -8.6853 2.00000 88 -8.5582 2.00000 89 -8.4907 2.00000 90 -8.4082 2.00000 91 -8.3526 2.00000 92 -8.3402 2.00000 93 -8.2061 2.00000 94 -8.1957 2.00000 95 -8.0949 2.00000 96 -8.0733 2.00000 97 -7.9838 2.00000 98 -7.9833 2.00000 99 -7.9742 2.00000 100 -7.9420 2.00000 101 -7.8757 2.00000 102 -7.8554 2.00000 103 -7.7818 2.00000 104 -7.7510 2.00000 105 -7.6960 2.00000 106 -7.6425 2.00000 107 -7.6311 2.00000 108 -7.5658 2.00000 109 -7.5550 2.00000 110 -7.5346 2.00000 111 -7.4902 2.00000 112 -7.4858 2.00000 113 -7.3934 2.00000 114 -7.3531 2.00000 115 -7.0122 2.00000 116 -6.9834 2.00000 117 -6.7651 2.00000 118 -6.7526 2.00000 119 -6.6870 2.00000 120 -6.6579 2.00000 121 -6.6527 2.00000 122 -6.6323 2.00000 123 -6.3780 2.00000 124 -6.3724 2.00000 125 -6.2318 2.00000 126 -6.1731 2.00000 127 -6.1452 2.00000 128 -6.0758 2.00000 129 -5.9588 2.00000 130 -5.9501 2.00000 131 -5.9307 2.00000 132 -5.9245 2.00000 133 -5.4221 2.00000 134 -5.3691 2.00000 135 -5.2380 2.00000 136 -5.1989 2.00000 137 -4.9995 2.00000 138 -4.9740 2.00000 139 -4.8485 2.00000 140 -4.7836 2.00000 141 -4.5020 2.00000 142 -4.4718 2.00000 143 -4.3258 2.00000 144 -4.2793 2.00000 145 -4.2229 2.00000 146 -4.2049 2.00000 147 -3.9008 2.00000 148 -3.8969 2.00000 149 -3.7381 2.00000 150 -3.7230 2.00000 151 -3.6575 2.00000 152 -3.6542 2.00000 153 -3.4320 2.00000 154 -3.3910 2.00000 155 -2.4169 2.00000 156 -2.3835 2.00000 157 -2.1652 2.00000 158 -2.1192 2.00000 159 -1.8821 1.98167 160 -1.8669 1.94637 161 -1.4326 0.00000 162 -0.6866 0.00000 163 0.0167 0.00000 164 0.2370 0.00000 165 0.4568 0.00000 166 0.9338 0.00000 167 1.1668 0.00000 168 1.5237 0.00000 169 1.6142 0.00000 170 1.8290 0.00000 171 2.1468 0.00000 172 2.3240 0.00000 173 2.4084 0.00000 174 2.5094 0.00000 175 2.6372 0.00000 176 2.7202 0.00000 177 2.7977 0.00000 178 2.9014 0.00000 179 3.0985 0.00000 180 3.1462 0.00000 181 3.2383 0.00000 182 3.2931 0.00000 183 3.3120 0.00000 184 3.3294 0.00000 185 3.3562 0.00000 186 3.3975 0.00000 187 3.5024 0.00000 188 3.6589 0.00000 189 3.7733 0.00000 190 3.8357 0.00000 191 3.8464 0.00000 192 3.9386 0.00000 193 4.0473 0.00000 194 4.1225 0.00000 195 4.1272 0.00000 196 4.3629 0.00000 197 4.4583 0.00000 198 4.5023 0.00000 199 4.5514 0.00000 200 4.6232 0.00000 201 4.6777 0.00000 202 4.7477 0.00000 203 4.8223 0.00000 204 4.8466 0.00000 205 4.8760 0.00000 206 5.0272 0.00000 207 5.0552 0.00000 208 5.1713 0.00000 209 5.1735 0.00000 210 5.3041 0.00000 211 5.4092 0.00000 212 5.4226 0.00000 213 5.4724 0.00000 214 5.5019 0.00000 215 5.5873 0.00000 216 5.5888 0.00000 217 5.6760 0.00000 218 5.8090 0.00000 219 5.8208 0.00000 220 5.8650 0.00000 221 5.9255 0.00000 222 5.9328 0.00000 223 6.0095 0.00000 224 6.0949 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3362 2.00000 2 -28.3362 2.00000 3 -26.3978 2.00000 4 -26.3978 2.00000 5 -25.6327 2.00000 6 -25.6327 2.00000 7 -25.4075 2.00000 8 -25.4075 2.00000 9 -25.1353 2.00000 10 -25.1353 2.00000 11 -24.9747 2.00000 12 -24.9747 2.00000 13 -24.4961 2.00000 14 -24.4961 2.00000 15 -24.3754 2.00000 16 -24.3753 2.00000 17 -24.1849 2.00000 18 -24.1849 2.00000 19 -24.1512 2.00000 20 -24.1512 2.00000 21 -23.9161 2.00000 22 -23.9161 2.00000 23 -23.3234 2.00000 24 -23.3234 2.00000 25 -23.1149 2.00000 26 -23.1149 2.00000 27 -22.1811 2.00000 28 -22.1811 2.00000 29 -21.8199 2.00000 30 -21.8199 2.00000 31 -21.5374 2.00000 32 -21.5374 2.00000 33 -21.1816 2.00000 34 -21.1816 2.00000 35 -20.2785 2.00000 36 -20.2783 2.00000 37 -20.2256 2.00000 38 -20.2254 2.00000 39 -20.0407 2.00000 40 -20.0406 2.00000 41 -14.5188 2.00000 42 -14.5188 2.00000 43 -14.2687 2.00000 44 -14.2687 2.00000 45 -13.4331 2.00000 46 -13.4331 2.00000 47 -13.3392 2.00000 48 -13.3392 2.00000 49 -13.0483 2.00000 50 -13.0483 2.00000 51 -12.7591 2.00000 52 -12.7591 2.00000 53 -12.6237 2.00000 54 -12.6237 2.00000 55 -11.7207 2.00000 56 -11.7207 2.00000 57 -11.5343 2.00000 58 -11.5343 2.00000 59 -11.3528 2.00000 60 -11.3528 2.00000 61 -11.2341 2.00000 62 -11.2341 2.00000 63 -10.9936 2.00000 64 -10.9936 2.00000 65 -10.7607 2.00000 66 -10.7606 2.00000 67 -10.6444 2.00000 68 -10.6444 2.00000 69 -10.5670 2.00000 70 -10.5670 2.00000 71 -10.1312 2.00000 72 -10.1312 2.00000 73 -9.9919 2.00000 74 -9.9918 2.00000 75 -9.9070 2.00000 76 -9.9070 2.00000 77 -9.7067 2.00000 78 -9.7067 2.00000 79 -9.6531 2.00000 80 -9.6531 2.00000 81 -9.6091 2.00000 82 -9.6091 2.00000 83 -9.4803 2.00000 84 -9.4803 2.00000 85 -8.9626 2.00000 86 -8.9626 2.00000 87 -8.5569 2.00000 88 -8.5569 2.00000 89 -8.4330 2.00000 90 -8.4330 2.00000 91 -8.3240 2.00000 92 -8.3240 2.00000 93 -8.2778 2.00000 94 -8.2778 2.00000 95 -8.0964 2.00000 96 -8.0964 2.00000 97 -7.9890 2.00000 98 -7.9890 2.00000 99 -7.8794 2.00000 100 -7.8794 2.00000 101 -7.8347 2.00000 102 -7.8347 2.00000 103 -7.6872 2.00000 104 -7.6872 2.00000 105 -7.6516 2.00000 106 -7.6516 2.00000 107 -7.5726 2.00000 108 -7.5726 2.00000 109 -7.5522 2.00000 110 -7.5522 2.00000 111 -7.5249 2.00000 112 -7.5248 2.00000 113 -7.3578 2.00000 114 -7.3577 2.00000 115 -7.0771 2.00000 116 -7.0770 2.00000 117 -6.8250 2.00000 118 -6.8250 2.00000 119 -6.6709 2.00000 120 -6.6709 2.00000 121 -6.6092 2.00000 122 -6.6091 2.00000 123 -6.4216 2.00000 124 -6.4215 2.00000 125 -6.1222 2.00000 126 -6.1222 2.00000 127 -6.0748 2.00000 128 -6.0748 2.00000 129 -5.9657 2.00000 130 -5.9657 2.00000 131 -5.8627 2.00000 132 -5.8627 2.00000 133 -5.3366 2.00000 134 -5.3366 2.00000 135 -5.2360 2.00000 136 -5.2360 2.00000 137 -4.9926 2.00000 138 -4.9926 2.00000 139 -4.7798 2.00000 140 -4.7798 2.00000 141 -4.4775 2.00000 142 -4.4775 2.00000 143 -4.3217 2.00000 144 -4.3217 2.00000 145 -4.2180 2.00000 146 -4.2179 2.00000 147 -3.8936 2.00000 148 -3.8934 2.00000 149 -3.7186 2.00000 150 -3.7185 2.00000 151 -3.6753 2.00000 152 -3.6752 2.00000 153 -3.4156 2.00000 154 -3.4156 2.00000 155 -2.4031 2.00000 156 -2.4030 2.00000 157 -2.1455 2.00000 158 -2.1454 2.00000 159 -1.8718 1.96122 160 -1.8716 1.96067 161 -1.3742 0.00000 162 -1.3742 0.00000 163 0.3053 0.00000 164 0.3053 0.00000 165 1.0978 0.00000 166 1.0978 0.00000 167 1.1591 0.00000 168 1.1591 0.00000 169 1.6753 0.00000 170 1.6753 0.00000 171 1.9996 0.00000 172 1.9996 0.00000 173 2.4457 0.00000 174 2.4457 0.00000 175 2.7314 0.00000 176 2.7314 0.00000 177 2.9302 0.00000 178 2.9302 0.00000 179 3.1027 0.00000 180 3.1027 0.00000 181 3.1949 0.00000 182 3.1949 0.00000 183 3.2727 0.00000 184 3.2727 0.00000 185 3.3740 0.00000 186 3.3740 0.00000 187 3.6129 0.00000 188 3.6129 0.00000 189 3.7036 0.00000 190 3.7037 0.00000 191 3.9653 0.00000 192 3.9653 0.00000 193 4.2248 0.00000 194 4.2249 0.00000 195 4.2856 0.00000 196 4.2856 0.00000 197 4.4171 0.00000 198 4.4172 0.00000 199 4.4790 0.00000 200 4.4790 0.00000 201 4.7149 0.00000 202 4.7150 0.00000 203 4.8145 0.00000 204 4.8146 0.00000 205 4.9510 0.00000 206 4.9510 0.00000 207 5.0474 0.00000 208 5.0474 0.00000 209 5.0924 0.00000 210 5.0925 0.00000 211 5.3211 0.00000 212 5.3212 0.00000 213 5.4468 0.00000 214 5.4468 0.00000 215 5.6276 0.00000 216 5.6277 0.00000 217 5.6988 0.00000 218 5.6988 0.00000 219 5.7379 0.00000 220 5.7379 0.00000 221 5.8848 0.00000 222 5.8848 0.00000 223 5.9136 0.00000 224 5.9136 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3348 2.00000 2 -28.3330 2.00000 3 -26.3981 2.00000 4 -26.3972 2.00000 5 -25.6422 2.00000 6 -25.6191 2.00000 7 -25.4162 2.00000 8 -25.4076 2.00000 9 -25.1409 2.00000 10 -25.1192 2.00000 11 -25.0272 2.00000 12 -24.9494 2.00000 13 -24.5561 2.00000 14 -24.5478 2.00000 15 -24.3749 2.00000 16 -24.3742 2.00000 17 -24.2436 2.00000 18 -24.2367 2.00000 19 -24.0529 2.00000 20 -24.0179 2.00000 21 -23.9296 2.00000 22 -23.8727 2.00000 23 -23.3274 2.00000 24 -23.3250 2.00000 25 -23.1186 2.00000 26 -23.1074 2.00000 27 -22.1783 2.00000 28 -22.1781 2.00000 29 -21.8527 2.00000 30 -21.8422 2.00000 31 -21.5305 2.00000 32 -21.4932 2.00000 33 -21.2069 2.00000 34 -21.1480 2.00000 35 -20.2931 2.00000 36 -20.2647 2.00000 37 -20.2397 2.00000 38 -20.2366 2.00000 39 -20.0577 2.00000 40 -20.0082 2.00000 41 -14.6090 2.00000 42 -14.5628 2.00000 43 -14.2741 2.00000 44 -14.2634 2.00000 45 -13.6022 2.00000 46 -13.4560 2.00000 47 -13.3117 2.00000 48 -13.2964 2.00000 49 -13.0886 2.00000 50 -13.0657 2.00000 51 -12.8983 2.00000 52 -12.8308 2.00000 53 -12.5671 2.00000 54 -12.3906 2.00000 55 -11.7403 2.00000 56 -11.6429 2.00000 57 -11.5369 2.00000 58 -11.5276 2.00000 59 -11.3345 2.00000 60 -11.2291 2.00000 61 -11.1707 2.00000 62 -11.0686 2.00000 63 -10.9888 2.00000 64 -10.9448 2.00000 65 -10.7933 2.00000 66 -10.7390 2.00000 67 -10.7288 2.00000 68 -10.6378 2.00000 69 -10.5098 2.00000 70 -10.4715 2.00000 71 -10.1012 2.00000 72 -10.0518 2.00000 73 -9.9812 2.00000 74 -9.9637 2.00000 75 -9.9442 2.00000 76 -9.9351 2.00000 77 -9.8445 2.00000 78 -9.7665 2.00000 79 -9.7088 2.00000 80 -9.6170 2.00000 81 -9.6114 2.00000 82 -9.5322 2.00000 83 -9.4559 2.00000 84 -9.4029 2.00000 85 -9.0396 2.00000 86 -9.0133 2.00000 87 -8.6623 2.00000 88 -8.5468 2.00000 89 -8.4632 2.00000 90 -8.4566 2.00000 91 -8.4073 2.00000 92 -8.3152 2.00000 93 -8.2024 2.00000 94 -8.1474 2.00000 95 -8.1473 2.00000 96 -8.0383 2.00000 97 -8.0040 2.00000 98 -7.9813 2.00000 99 -7.9601 2.00000 100 -7.9544 2.00000 101 -7.8503 2.00000 102 -7.8165 2.00000 103 -7.7264 2.00000 104 -7.7216 2.00000 105 -7.6913 2.00000 106 -7.6503 2.00000 107 -7.5967 2.00000 108 -7.5504 2.00000 109 -7.5225 2.00000 110 -7.5111 2.00000 111 -7.4968 2.00000 112 -7.4700 2.00000 113 -7.4157 2.00000 114 -7.3386 2.00000 115 -7.1291 2.00000 116 -7.0469 2.00000 117 -6.8764 2.00000 118 -6.7554 2.00000 119 -6.6783 2.00000 120 -6.6570 2.00000 121 -6.6279 2.00000 122 -6.5521 2.00000 123 -6.4415 2.00000 124 -6.2666 2.00000 125 -6.2089 2.00000 126 -6.1898 2.00000 127 -6.1421 2.00000 128 -6.1384 2.00000 129 -5.9645 2.00000 130 -5.9606 2.00000 131 -5.9282 2.00000 132 -5.9102 2.00000 133 -5.4488 2.00000 134 -5.3315 2.00000 135 -5.2220 2.00000 136 -5.1834 2.00000 137 -4.9854 2.00000 138 -4.9701 2.00000 139 -4.8518 2.00000 140 -4.8147 2.00000 141 -4.5186 2.00000 142 -4.4396 2.00000 143 -4.3509 2.00000 144 -4.2836 2.00000 145 -4.2184 2.00000 146 -4.1921 2.00000 147 -3.9057 2.00000 148 -3.8880 2.00000 149 -3.7620 2.00000 150 -3.7027 2.00000 151 -3.6823 2.00000 152 -3.6529 2.00000 153 -3.4162 2.00000 154 -3.3921 2.00000 155 -2.4360 2.00000 156 -2.3750 2.00000 157 -2.1671 2.00000 158 -2.1101 2.00000 159 -1.8760 1.97126 160 -1.8694 1.95460 161 -1.1322 0.00000 162 -1.0621 0.00000 163 -0.1073 0.00000 164 0.0584 0.00000 165 0.7780 0.00000 166 0.9954 0.00000 167 1.3633 0.00000 168 1.5837 0.00000 169 1.8029 0.00000 170 1.8882 0.00000 171 2.0274 0.00000 172 2.0769 0.00000 173 2.5101 0.00000 174 2.5275 0.00000 175 2.5978 0.00000 176 2.7470 0.00000 177 2.8050 0.00000 178 2.8430 0.00000 179 3.0101 0.00000 180 3.0533 0.00000 181 3.1913 0.00000 182 3.2322 0.00000 183 3.2719 0.00000 184 3.3261 0.00000 185 3.3874 0.00000 186 3.3893 0.00000 187 3.5947 0.00000 188 3.6071 0.00000 189 3.6872 0.00000 190 3.7273 0.00000 191 3.8343 0.00000 192 3.8363 0.00000 193 4.0862 0.00000 194 4.1866 0.00000 195 4.2953 0.00000 196 4.3016 0.00000 197 4.4228 0.00000 198 4.4783 0.00000 199 4.5661 0.00000 200 4.5982 0.00000 201 4.7009 0.00000 202 4.8229 0.00000 203 4.8450 0.00000 204 4.9446 0.00000 205 4.9776 0.00000 206 4.9798 0.00000 207 5.0343 0.00000 208 5.1463 0.00000 209 5.2537 0.00000 210 5.2967 0.00000 211 5.3903 0.00000 212 5.3949 0.00000 213 5.4966 0.00000 214 5.5086 0.00000 215 5.5635 0.00000 216 5.6243 0.00000 217 5.6682 0.00000 218 5.6915 0.00000 219 5.7691 0.00000 220 5.8249 0.00000 221 5.8462 0.00000 222 5.9116 0.00000 223 5.9687 0.00000 224 5.9784 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.683 30.960 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.916 0.001 -0.000 10.351 0.002 -0.002 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.006 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.041 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289252 Edisp (eV): -5.26101 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.92438 79151.28662-85690.94001 -319.65396 517.56729 134.05823 Hartree 83729.90476 83993.71346-78049.22257 -128.25791 243.38258 103.07881 E(xc) -1470.19713 -1470.32251 -1473.20043 -0.95160 1.48457 0.24196 Local ************************159390.12895 400.16361 -694.59861 -238.12916 n-local -843.94509 -837.08091 -853.64472 -2.51855 1.70853 0.70511 augment 206.52443 210.33203 219.04842 3.08187 -4.40740 0.17851 Kinetic 6060.38745 6101.11008 6248.42680 48.25177 -65.15869 -0.24718 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70989 -6.69533 -5.86371 0.03354 0.12841 -0.06738 ------------------------------------------------------------------------------------- Total 3.15128 -2.29791 -2.52864 0.14876 0.10668 -0.18110 in kB 2.72019 -1.98356 -2.18273 0.12841 0.09209 -0.15632 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.371E+01 -.398E+00 0.148E+03 -.290E+01 0.651E+00 -.149E+03 -.865E+00 -.256E+00 0.140E+01 0.514E-03 0.332E-04 -.375E-02 0.371E+01 -.398E+00 0.148E+03 -.290E+01 0.651E+00 -.149E+03 -.865E+00 -.256E+00 0.140E+01 0.615E-03 -.493E-03 -.377E-02 0.240E+01 -.233E+01 -.278E+03 -.265E+01 0.176E+01 0.277E+03 0.272E+00 0.568E+00 0.126E+01 -.377E-04 -.382E-04 -.313E-02 0.240E+01 -.233E+01 -.278E+03 -.265E+01 0.176E+01 0.277E+03 0.272E+00 0.568E+00 0.126E+01 -.370E-04 -.503E-04 -.314E-02 -.627E+01 -.108E+02 -.289E+03 0.494E+01 0.124E+02 0.284E+03 0.133E+01 -.163E+01 0.553E+01 0.973E-03 0.560E-03 -.384E-02 0.525E+01 0.464E+01 0.993E+03 -.665E+01 -.720E+01 -.100E+04 0.143E+01 0.257E+01 0.622E+01 0.261E-03 -.294E-02 -.141E-01 -.627E+01 -.108E+02 -.289E+03 0.494E+01 0.124E+02 0.284E+03 0.133E+01 -.163E+01 0.553E+01 0.956E-03 0.460E-03 -.394E-02 0.525E+01 0.464E+01 0.993E+03 -.665E+01 -.720E+01 -.100E+04 0.143E+01 0.257E+01 0.622E+01 -.125E-04 -.277E-02 -.105E-01 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.207E+02 0.892E+01 0.138E-02 0.115E-02 -.512E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 0.698E-03 -.337E-02 -.463E-02 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.207E+02 0.892E+01 0.137E-02 0.119E-02 -.499E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 0.289E-02 -.702E-02 -.480E-02 -.328E+02 -.991E+02 -.836E+03 0.365E+02 0.112E+03 0.867E+03 -.372E+01 -.126E+02 -.316E+02 0.140E-02 0.596E-03 -.398E-02 -.682E+01 0.226E+03 0.127E+04 0.805E+01 -.266E+03 -.130E+04 -.124E+01 0.403E+02 0.355E+02 0.384E-03 0.124E-02 0.243E-02 -.328E+02 -.991E+02 -.836E+03 0.365E+02 0.112E+03 0.867E+03 -.372E+01 -.126E+02 -.316E+02 0.140E-02 0.538E-03 -.400E-02 -.682E+01 0.226E+03 0.127E+04 0.805E+01 -.266E+03 -.130E+04 -.124E+01 0.403E+02 0.355E+02 0.397E-03 -.231E-02 0.742E-03 0.795E+01 -.188E+03 0.724E+02 -.100E+02 0.225E+03 -.107E+03 0.208E+01 -.374E+02 0.341E+02 -.687E-03 0.557E-02 -.668E-02 0.561E+02 0.106E+03 0.492E+03 -.612E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 0.850E-03 0.188E-02 -.146E-01 0.795E+01 -.188E+03 0.724E+02 -.100E+02 0.225E+03 -.107E+03 0.208E+01 -.374E+02 0.341E+02 -.729E-03 0.530E-02 -.670E-02 0.561E+02 0.106E+03 0.492E+03 -.612E+02 -.119E+03 -.463E+03 0.510E+01 0.136E+02 -.297E+02 0.222E-03 -.365E-04 -.107E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.530E+01 0.618E-03 0.176E-02 -.332E-02 -.240E+03 -.973E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.635E-02 -.511E-02 -.667E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.530E+01 0.597E-03 0.174E-02 -.347E-02 -.240E+03 -.973E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.376E-02 -.274E-02 -.587E-02 -.166E+02 -.232E+02 0.222E+03 0.735E+01 0.248E+02 -.260E+03 0.923E+01 -.158E+01 0.385E+02 0.178E-02 -.230E-02 -.631E-02 0.215E+02 0.359E+02 0.587E+03 -.139E+02 -.470E+02 -.560E+03 -.758E+01 0.111E+02 -.265E+02 0.348E-03 -.111E-02 -.155E-01 -.166E+02 -.232E+02 0.222E+03 0.735E+01 0.248E+02 -.260E+03 0.923E+01 -.158E+01 0.385E+02 0.165E-02 -.281E-02 -.601E-02 0.215E+02 0.359E+02 0.587E+03 -.139E+02 -.470E+02 -.560E+03 -.758E+01 0.111E+02 -.265E+02 0.169E-02 -.380E-02 -.159E-01 -.344E+02 0.293E+02 0.689E+02 0.718E+02 -.382E+02 -.493E+02 -.375E+02 0.896E+01 -.195E+02 -.458E-02 0.640E-02 -.104E-01 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.824E+01 -.147E-02 -.493E-02 -.860E-02 -.344E+02 0.293E+02 0.689E+02 0.718E+02 -.382E+02 -.493E+02 -.375E+02 0.896E+01 -.195E+02 -.471E-02 0.693E-02 -.107E-01 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.824E+01 -.363E-03 -.133E-02 -.886E-02 0.499E+02 -.262E+02 0.184E+03 -.709E+02 0.404E+02 -.156E+03 0.210E+02 -.142E+02 -.285E+02 0.451E-04 -.275E-02 -.835E-02 -.546E+02 -.803E+01 0.508E+03 0.399E+02 -.678E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 -.582E-03 0.887E-03 -.146E-01 0.499E+02 -.262E+02 0.184E+03 -.709E+02 0.404E+02 -.156E+03 0.210E+02 -.142E+02 -.285E+02 0.505E-04 -.325E-02 -.968E-02 -.546E+02 -.803E+01 0.508E+03 0.399E+02 -.678E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.371E-03 0.775E-03 -.131E-01 0.692E+01 -.195E+01 -.749E+03 -.238E+02 0.353E+01 0.776E+03 0.169E+02 -.156E+01 -.273E+02 0.359E-02 -.421E-03 -.951E-02 0.129E+02 0.630E+01 -.108E+04 -.298E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.531E-03 -.294E-02 -.950E-02 0.692E+01 -.195E+01 -.749E+03 -.238E+02 0.353E+01 0.776E+03 0.169E+02 -.156E+01 -.273E+02 0.359E-02 -.465E-03 -.948E-02 0.129E+02 0.630E+01 -.108E+04 -.298E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.522E-03 -.295E-02 -.951E-02 0.559E+01 0.898E+00 -.807E+03 0.855E+01 0.145E+01 0.835E+03 -.142E+02 -.232E+01 -.277E+02 0.270E-02 0.154E-02 -.907E-02 -.305E+02 0.188E+02 -.106E+04 0.671E+02 -.114E+02 0.107E+04 -.366E+02 -.741E+01 -.110E+02 -.237E-02 0.306E-02 -.953E-02 0.559E+01 0.898E+00 -.807E+03 0.855E+01 0.145E+01 0.835E+03 -.142E+02 -.232E+01 -.277E+02 0.269E-02 0.158E-02 -.910E-02 -.305E+02 0.188E+02 -.106E+04 0.671E+02 -.114E+02 0.107E+04 -.366E+02 -.741E+01 -.110E+02 -.237E-02 0.306E-02 -.951E-02 -.186E+02 -.441E+02 -.109E+04 0.364E+02 0.543E+02 0.105E+04 -.178E+02 -.103E+02 0.366E+02 0.336E-02 -.654E-03 -.906E-02 0.655E+01 -.725E+01 -.420E+03 -.522E+01 0.193E+02 0.446E+03 -.129E+01 -.121E+02 -.256E+02 0.219E-02 -.102E-02 -.865E-02 -.186E+02 -.441E+02 -.109E+04 0.364E+02 0.543E+02 0.105E+04 -.178E+02 -.103E+02 0.366E+02 0.336E-02 -.641E-03 -.906E-02 0.655E+01 -.725E+01 -.420E+03 -.522E+01 0.193E+02 0.446E+03 -.129E+01 -.121E+02 -.256E+02 0.219E-02 -.951E-03 -.857E-02 0.140E+02 -.431E+02 -.313E+02 -.163E+02 0.485E+02 0.371E+02 0.236E+01 -.540E+01 -.581E+01 0.219E-03 0.487E-04 -.889E-03 0.228E+01 0.154E+02 0.174E+03 -.457E+00 -.184E+02 -.179E+03 -.183E+01 0.301E+01 0.483E+01 0.418E-03 -.407E-03 -.253E-02 0.140E+02 -.431E+02 -.313E+02 -.163E+02 0.485E+02 0.371E+02 0.236E+01 -.540E+01 -.581E+01 0.212E-03 0.164E-04 -.840E-03 0.227E+01 0.154E+02 0.174E+03 -.457E+00 -.184E+02 -.179E+03 -.183E+01 0.301E+01 0.483E+01 0.926E-03 -.110E-02 -.288E-02 -.459E+02 0.341E+02 -.122E+01 0.516E+02 -.390E+02 0.446E+01 -.568E+01 0.498E+01 -.321E+01 0.321E-03 -.753E-04 -.109E-02 0.384E+02 -.225E+02 0.129E+03 -.435E+02 0.276E+02 -.131E+03 0.504E+01 -.502E+01 0.189E+01 -.790E-03 0.103E-02 -.261E-02 -.459E+02 0.341E+02 -.122E+01 0.516E+02 -.390E+02 0.446E+01 -.568E+01 0.498E+01 -.321E+01 0.299E-03 -.159E-03 -.107E-02 0.384E+02 -.225E+02 0.129E+03 -.435E+02 0.276E+02 -.131E+03 0.504E+01 -.502E+01 0.189E+01 -.625E-03 0.486E-03 -.231E-02 0.514E+02 0.512E+02 0.544E+02 -.570E+02 -.566E+02 -.574E+02 0.559E+01 0.538E+01 0.300E+01 -.104E-02 -.340E-03 -.172E-02 -.365E+02 -.216E+02 0.115E+03 0.428E+02 0.252E+02 -.114E+03 -.629E+01 -.359E+01 -.629E+00 -.122E-03 -.325E-03 -.173E-02 0.514E+02 0.512E+02 0.544E+02 -.570E+02 -.566E+02 -.574E+02 0.559E+01 0.538E+01 0.300E+01 -.106E-02 -.222E-03 -.174E-02 -.365E+02 -.216E+02 0.115E+03 0.428E+02 0.252E+02 -.114E+03 -.629E+01 -.359E+01 -.629E+00 0.191E-03 0.178E-03 -.204E-02 0.343E+02 -.609E+02 0.204E+02 -.378E+02 0.683E+02 -.209E+02 0.346E+01 -.737E+01 0.506E+00 -.573E-03 0.724E-03 -.138E-02 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.833E+00 0.581E+01 0.457E+01 -.275E-03 -.870E-03 -.123E-02 0.343E+02 -.609E+02 0.204E+02 -.378E+02 0.683E+02 -.209E+02 0.346E+01 -.737E+01 0.506E+00 -.593E-03 0.788E-03 -.148E-02 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.833E+00 0.581E+01 0.457E+01 0.205E-04 0.914E-04 -.118E-02 -.681E+02 -.946E+01 0.656E+02 0.757E+02 0.959E+01 -.679E+02 -.759E+01 -.131E+00 0.227E+01 -.111E-03 -.513E-04 -.157E-02 -.164E+01 -.264E+01 0.159E+03 -.135E+01 0.316E+01 -.163E+03 0.301E+01 -.500E+00 0.459E+01 -.111E-02 0.197E-03 -.300E-02 -.681E+02 -.946E+01 0.656E+02 0.757E+02 0.959E+01 -.679E+02 -.759E+01 -.131E+00 0.227E+01 -.165E-03 -.157E-03 -.183E-02 -.164E+01 -.264E+01 0.159E+03 -.135E+01 0.316E+01 -.163E+03 0.301E+01 -.500E+00 0.459E+01 -.623E-03 0.187E-03 -.243E-02 0.302E+02 0.317E+02 0.828E+02 -.326E+02 -.360E+02 -.868E+02 0.235E+01 0.428E+01 0.397E+01 0.157E-03 -.132E-03 -.162E-02 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.110E+03 -.680E+01 -.418E+01 0.131E+01 0.364E-03 0.235E-03 -.214E-02 0.302E+02 0.317E+02 0.828E+02 -.326E+02 -.360E+02 -.868E+02 0.235E+01 0.428E+01 0.397E+01 0.193E-03 -.131E-03 -.200E-02 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.110E+03 -.680E+01 -.418E+01 0.131E+01 0.394E-03 0.335E-03 -.196E-02 0.527E+01 -.163E+02 -.444E+02 -.657E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.532E+01 0.719E-04 0.211E-03 -.147E-02 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.696E+00 0.750E+01 0.194E+01 0.342E-04 -.160E-03 -.156E-02 0.527E+01 -.163E+02 -.444E+02 -.657E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.532E+01 0.709E-04 0.204E-03 -.145E-02 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.696E+00 0.750E+01 0.194E+01 0.336E-04 -.159E-03 -.157E-02 -.494E+02 0.143E+02 -.982E+02 0.555E+02 -.182E+02 0.966E+02 -.610E+01 0.386E+01 0.161E+01 0.420E-03 -.222E-03 -.138E-02 -.479E+02 -.155E+02 -.141E+03 0.537E+02 0.176E+02 0.137E+03 -.577E+01 -.213E+01 0.366E+01 0.451E-03 0.458E-04 -.180E-02 -.494E+02 0.143E+02 -.982E+02 0.555E+02 -.182E+02 0.966E+02 -.610E+01 0.386E+01 0.161E+01 0.419E-03 -.232E-03 -.138E-02 -.479E+02 -.155E+02 -.141E+03 0.537E+02 0.176E+02 0.137E+03 -.577E+01 -.213E+01 0.366E+01 0.449E-03 0.421E-04 -.181E-02 0.417E+02 0.185E+02 -.111E+03 -.472E+02 -.224E+02 0.109E+03 0.553E+01 0.395E+01 0.152E+01 -.357E-03 -.225E-03 -.135E-02 0.725E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.207E+03 0.744E+01 -.309E+01 -.227E+01 -.325E-03 0.275E-03 -.134E-02 0.417E+02 0.185E+02 -.111E+03 -.472E+02 -.224E+02 0.109E+03 0.553E+01 0.395E+01 0.152E+01 -.358E-03 -.216E-03 -.135E-02 0.725E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.207E+03 0.744E+01 -.309E+01 -.227E+01 -.325E-03 0.276E-03 -.134E-02 -.368E+01 -.173E+02 -.510E+02 0.477E+01 0.213E+02 0.455E+02 -.112E+01 -.404E+01 0.542E+01 0.170E-04 -.879E-04 -.856E-03 0.458E+01 0.496E+02 -.131E+03 -.615E+01 -.556E+02 0.127E+03 0.157E+01 0.597E+01 0.388E+01 -.177E-03 -.297E-03 -.193E-02 -.368E+01 -.173E+02 -.510E+02 0.477E+01 0.213E+02 0.455E+02 -.112E+01 -.404E+01 0.542E+01 0.157E-04 -.801E-04 -.867E-03 0.458E+01 0.496E+02 -.131E+03 -.615E+01 -.556E+02 0.127E+03 0.157E+01 0.597E+01 0.388E+01 -.177E-03 -.297E-03 -.192E-02 0.648E+02 -.433E+02 -.220E+03 -.712E+02 0.474E+02 0.224E+03 0.642E+01 -.415E+01 -.352E+01 -.583E-03 0.388E-03 -.434E-03 0.384E+02 0.648E+01 -.640E+01 -.450E+02 -.761E+01 0.211E+01 0.662E+01 0.111E+01 0.424E+01 0.197E-03 -.162E-03 -.988E-03 0.648E+02 -.433E+02 -.220E+03 -.712E+02 0.474E+02 0.224E+03 0.642E+01 -.415E+01 -.352E+01 -.583E-03 0.389E-03 -.434E-03 0.384E+02 0.648E+01 -.640E+01 -.450E+02 -.761E+01 0.211E+01 0.662E+01 0.111E+01 0.424E+01 0.194E-03 -.146E-03 -.968E-03 -.316E+02 0.516E+02 -.240E+03 0.347E+02 -.572E+02 0.245E+03 -.313E+01 0.567E+01 -.533E+01 0.516E-03 -.472E-03 -.380E-03 -.316E+02 0.218E+02 -.103E+02 0.378E+02 -.244E+02 0.651E+01 -.621E+01 0.262E+01 0.378E+01 -.369E-03 0.135E-03 -.863E-03 -.316E+02 0.516E+02 -.240E+03 0.347E+02 -.572E+02 0.245E+03 -.313E+01 0.567E+01 -.533E+01 0.516E-03 -.473E-03 -.380E-03 -.316E+02 0.218E+02 -.103E+02 0.378E+02 -.244E+02 0.651E+01 -.621E+01 0.262E+01 0.378E+01 -.368E-03 0.122E-03 -.887E-03 ----------------------------------------------------------------------------------------------- 0.231E+02 0.532E+02 0.109E+03 -.902E-12 0.444E-12 0.113E-11 -.231E+02 -.531E+02 -.108E+03 0.145E-01 -.137E-01 -.439E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15542 -0.10324 15.12347 -0.028922 0.000238 0.019758 3.44981 4.84706 15.12347 -0.028922 0.000238 0.019758 6.92868 9.12144 21.18849 0.013343 -0.016905 0.030337 3.32345 4.17115 21.18849 0.013343 -0.016905 0.030337 3.17266 8.15880 18.90648 0.002363 -0.058048 0.053177 3.83035 1.60487 12.61066 0.026236 0.002796 -0.079288 6.77789 3.20851 18.90648 0.002363 -0.058048 0.053177 0.22511 6.55517 12.61066 0.026236 0.002796 -0.079288 0.82135 2.41329 18.72891 0.012450 -0.007782 -0.021416 6.36405 7.54414 12.36370 0.031685 -0.033217 0.033326 4.42659 7.36358 18.72891 0.012450 -0.007782 -0.021416 2.75882 2.59384 12.36370 0.031685 -0.033217 0.033326 3.24792 8.79785 20.32393 0.006284 0.006470 -0.008785 3.86272 0.50195 11.68148 -0.011443 0.033725 0.053627 6.85316 3.84756 20.32393 0.006284 0.006470 -0.008785 0.25749 5.45224 11.68148 -0.011443 0.033725 0.053627 3.04911 9.21901 17.93525 -0.004326 0.021570 -0.032181 3.60265 1.02106 14.05714 -0.008969 0.001658 -0.007123 6.65435 4.26872 17.93525 -0.004326 0.021570 -0.032181 -0.00258 5.97135 14.05714 -0.008969 0.001658 -0.007123 2.02337 7.21680 18.92112 0.003842 0.031106 -0.011951 5.15923 2.32699 12.69921 -0.014091 0.004429 0.002630 5.62860 2.26650 18.92112 0.003842 0.031106 -0.011951 1.55399 7.27728 12.69921 -0.014091 0.004429 0.002630 1.24690 0.74147 16.44115 0.003366 -0.023650 -0.019069 5.38596 8.87548 14.29378 0.028744 0.012992 0.022253 4.85213 5.69177 16.44115 0.003366 -0.023650 -0.019069 1.78073 3.92519 14.29378 0.028744 0.012992 0.022253 2.00955 5.05779 16.78178 -0.015296 0.030288 -0.014641 4.86394 4.72726 13.75931 0.014540 -0.005460 -0.011032 5.61478 0.10750 16.78178 -0.015296 0.030288 -0.014641 1.25871 9.67755 13.75931 0.014540 -0.005460 -0.011032 0.52271 7.80174 15.84636 -0.016364 -0.027940 0.002130 6.62747 1.92797 14.71273 -0.005812 -0.016497 0.033887 4.12795 2.85144 15.84636 -0.016364 -0.027940 0.002130 3.02224 6.87826 14.71273 -0.005812 -0.016497 0.033887 1.19184 0.62994 20.58532 -0.008177 0.001017 -0.010870 1.31073 7.93690 21.91665 -0.013995 -0.024563 0.009748 4.79707 5.58023 20.58532 -0.008177 0.001017 -0.010870 4.91596 2.98661 21.91665 -0.013995 -0.024563 0.009748 1.71479 5.41308 20.77750 0.009636 0.024093 0.006279 2.00410 2.76086 22.07170 -0.017714 -0.021165 -0.014498 5.32003 0.46278 20.77750 0.009636 0.024093 0.006279 5.60934 7.71115 22.07170 -0.017714 -0.021165 -0.014498 3.44268 5.07282 23.14459 0.008931 -0.030541 0.011728 3.25265 3.25254 19.42424 0.035127 -0.022476 -0.008412 7.04791 0.12253 23.14459 0.008931 -0.030541 0.011728 6.85789 8.20284 19.42424 0.035127 -0.022476 -0.008412 0.97854 1.36334 17.14258 -0.011196 0.009807 -0.005840 5.70868 8.35964 13.45494 -0.002598 -0.020332 -0.020389 4.58377 6.31364 17.14258 -0.011196 0.009807 -0.005840 2.10345 3.40935 13.45494 -0.002598 -0.020332 -0.020389 1.91767 0.15641 16.84734 -0.005061 0.015479 0.002235 4.70798 9.56177 14.02498 -0.014499 0.007549 -0.007321 5.52291 5.10670 16.84734 -0.005061 0.015479 0.002235 1.10275 4.61148 14.02498 -0.014499 0.007549 -0.007321 1.33833 4.44245 16.42706 -0.028439 -0.006785 0.000320 5.73711 5.20866 13.84108 -0.005939 0.010568 0.005514 4.94357 9.39275 16.42706 -0.028439 -0.006785 0.000320 2.13187 0.25836 13.84108 -0.005939 0.010568 0.005514 1.57629 5.93602 16.71013 0.021093 -0.015205 0.009964 4.99052 3.94037 13.15791 -0.018924 -0.020769 -0.004763 5.18152 0.98573 16.71013 0.021093 -0.015205 0.009964 1.38529 8.89067 13.15791 -0.018924 -0.020769 -0.004763 1.46760 7.81405 15.55904 0.027944 0.019754 -0.016816 6.05541 2.03784 13.84144 0.000316 0.006677 -0.035999 5.07283 2.86376 15.55904 0.027944 0.019754 -0.016816 2.45018 6.98814 13.84144 0.000316 0.006677 -0.035999 0.16231 7.10056 15.18057 0.004063 0.001681 0.012141 0.24058 2.43699 14.54323 0.011463 0.007133 -0.009835 3.76754 2.15027 15.18057 0.004063 0.001681 0.012141 3.84581 7.38728 14.54323 0.011463 0.007133 -0.009835 0.99884 1.22088 19.78064 0.024669 0.004928 0.004517 1.22958 6.98396 21.65760 -0.007325 0.006657 0.027451 4.60408 6.17117 19.78064 0.024669 0.004928 0.004517 4.83482 2.03366 21.65760 -0.007325 0.006657 0.027451 2.01311 0.10776 20.35592 0.019672 -0.011631 -0.008436 2.11778 8.22393 21.38945 0.010857 -0.018175 0.015827 5.61834 5.05805 20.35592 0.019672 -0.011631 -0.008436 5.72302 3.27363 21.38945 0.010857 -0.018175 0.015827 0.91480 4.84220 20.54385 -0.009235 0.006053 0.008254 1.13453 3.11287 22.32685 -0.022631 0.040048 -0.012955 4.52003 -0.10810 20.54385 -0.009235 0.006053 0.008254 4.73976 8.06317 22.32685 -0.022631 0.040048 -0.012955 1.87385 6.01155 19.97361 -0.005135 0.011370 -0.013377 1.76901 1.94685 21.53319 0.013602 -0.012206 0.030769 5.47909 1.06125 19.97361 -0.005135 0.011370 -0.013377 5.37425 6.89715 21.53319 0.013602 -0.012206 0.030769 2.70000 5.53296 23.57135 -0.017968 0.012680 -0.009130 2.43486 3.10704 18.89288 -0.007727 0.005465 -0.017289 6.30523 0.58266 23.57135 -0.017968 0.012680 -0.009130 6.04010 8.05733 18.89288 -0.007727 0.005465 -0.017289 0.17793 -0.52894 23.78453 0.002838 0.019797 -0.015240 0.44025 7.86307 18.93538 -0.031281 0.037322 0.020778 3.78316 4.42136 23.78453 0.002838 0.019797 -0.015240 4.04548 2.91277 18.93538 -0.031281 0.037322 0.020778 ----------------------------------------------------------------------------------- total drift: -0.003263 0.004564 -0.010939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6124605616 eV energy without entropy= -504.6016373257 energy(sigma->0) = -504.60704894 d Force = 0.8407946E-03[ 0.684E-03, 0.998E-03] d Energy = 0.8954150E-03-0.546E-04 d Force = 0.5440490E+00[ 0.548E+00, 0.540E+00] d Ewald = 0.5440487E+00 0.295E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000895 1 .order -0.000841 -0.000998 -0.000684 (g-gl).g = 0.935E-02 g.g = 0.894E-02 gl.gl = 0.534E-02 g(Force) = 0.894E-02 g(Stress)= 0.000E+00 ortho = 0.223E-03 gamma = 1.75073 trial = 0.10696 opt step = 0.18891 (harmonic = 0.34009) maximal distance =0.00286768 next E = -504.612747 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3329192E-03 (-0.2322228E-01) number of electron 319.9999997 magnetization augmentation part 24.2872221 magnetization free energy = -0.499351112310E+03 energy without entropy= -0.499340805831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4943540E-03 (-0.4987556E-03) number of electron 319.9999997 magnetization augmentation part 24.2832254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8271 0.8271 free energy = -0.499351606664E+03 energy without entropy= -0.499339880141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8950758E-04 (-0.2735804E-04) number of electron 319.9999997 magnetization augmentation part 24.2918891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 1.0531 0.3051 free energy = -0.499351696171E+03 energy without entropy= -0.499343133789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1516066E-03 (-0.1048023E-04) number of electron 319.9999997 magnetization augmentation part 24.2859286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 1.9836 0.9657 0.2705 free energy = -0.499351544565E+03 energy without entropy= -0.499340646052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6447150E-05 (-0.1514371E-04) number of electron 319.9999997 magnetization augmentation part 24.2866690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 2.1301 0.9613 0.2716 0.4365 free energy = -0.499351551012E+03 energy without entropy= -0.499340890786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6836570E-05 (-0.1292442E-04) number of electron 319.9999997 magnetization augmentation part 24.2865437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9909 2.2428 1.0579 1.0579 0.2701 0.3257 free energy = -0.499351544175E+03 energy without entropy= -0.499340844242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9641262E-06 (-0.9892912E-06) number of electron 319.9999997 magnetization augmentation part 24.2865437 magnetization free energy = -0.499351543211E+03 energy without entropy= -0.499340888507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5528 2 -41.5528 3 -44.5423 4 -44.5423 5 -99.8963 6 -95.9832 7 -99.8963 8 -95.9836 9 -79.6857 10 -75.6645 11 -79.6857 12 -75.6645 13 -79.9069 14 -75.2663 15 -79.9069 16 -75.2661 17 -79.2337 18 -76.1409 19 -79.2337 20 -76.1410 21 -79.5731 22 -75.9086 23 -79.5731 24 -75.9086 25 -78.3713 26 -77.0479 27 -78.3713 28 -77.0478 29 -78.5694 30 -76.5476 31 -78.5694 32 -76.5476 33 -77.5205 34 -77.3325 35 -77.5205 36 -77.3326 37 -80.6313 38 -80.5854 39 -80.6313 40 -80.5854 41 -80.4986 42 -80.8345 43 -80.4986 44 -80.8345 45 -81.7156 46 -79.8253 47 -81.7156 48 -79.8253 49 -42.3069 50 -39.4876 51 -42.3069 52 -39.4876 53 -42.1182 54 -40.2728 55 -42.1182 56 -40.2728 57 -42.3509 58 -39.7801 59 -42.3509 60 -39.7802 61 -42.2303 62 -39.7213 63 -42.2303 64 -39.7213 65 -41.2674 66 -39.6221 67 -41.2674 68 -39.6221 69 -40.1339 70 -41.0778 71 -40.1339 72 -41.0779 73 -43.4418 74 -44.1216 75 -43.4418 76 -44.1216 77 -43.9160 78 -43.7893 79 -43.9160 80 -43.7893 81 -43.5546 82 -44.9304 83 -43.5546 84 -44.9304 85 -43.4180 86 -43.8607 87 -43.4180 88 -43.8607 89 -45.5955 90 -43.2134 91 -45.5955 92 -43.2134 93 -45.4692 94 -43.0961 95 -45.4692 96 -43.0961 E-fermi : -1.7992 XC(G=0): -4.3068 alpha+bet : -3.1374 Fermi energy: -1.7992185151 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3451 2.00000 2 -28.3276 2.00000 3 -26.4012 2.00000 4 -26.3939 2.00000 5 -25.6578 2.00000 6 -25.6167 2.00000 7 -25.3888 2.00000 8 -25.3638 2.00000 9 -25.2720 2.00000 10 -25.1093 2.00000 11 -24.9523 2.00000 12 -24.9454 2.00000 13 -24.4997 2.00000 14 -24.4977 2.00000 15 -24.3868 2.00000 16 -24.3657 2.00000 17 -24.1846 2.00000 18 -24.1800 2.00000 19 -24.1597 2.00000 20 -24.1439 2.00000 21 -23.9854 2.00000 22 -23.8663 2.00000 23 -23.3269 2.00000 24 -23.3121 2.00000 25 -23.1187 2.00000 26 -23.1072 2.00000 27 -22.1809 2.00000 28 -22.1783 2.00000 29 -21.8176 2.00000 30 -21.8151 2.00000 31 -21.5782 2.00000 32 -21.4940 2.00000 33 -21.2286 2.00000 34 -21.1322 2.00000 35 -20.3099 2.00000 36 -20.2621 2.00000 37 -20.2416 2.00000 38 -20.2103 2.00000 39 -20.0768 2.00000 40 -19.9968 2.00000 41 -14.6795 2.00000 42 -14.2817 2.00000 43 -14.2594 2.00000 44 -14.2405 2.00000 45 -13.6974 2.00000 46 -13.5485 2.00000 47 -13.2656 2.00000 48 -13.2193 2.00000 49 -13.1761 2.00000 50 -12.8511 2.00000 51 -12.8205 2.00000 52 -12.6975 2.00000 53 -12.6071 2.00000 54 -12.5347 2.00000 55 -11.9072 2.00000 56 -11.7436 2.00000 57 -11.5714 2.00000 58 -11.4701 2.00000 59 -11.4305 2.00000 60 -11.3300 2.00000 61 -11.2668 2.00000 62 -11.1018 2.00000 63 -11.0174 2.00000 64 -11.0088 2.00000 65 -10.8107 2.00000 66 -10.7959 2.00000 67 -10.6115 2.00000 68 -10.6084 2.00000 69 -10.4601 2.00000 70 -10.3775 2.00000 71 -10.2558 2.00000 72 -10.0973 2.00000 73 -10.0131 2.00000 74 -9.9972 2.00000 75 -9.9420 2.00000 76 -9.9272 2.00000 77 -9.8946 2.00000 78 -9.7517 2.00000 79 -9.6607 2.00000 80 -9.6158 2.00000 81 -9.6050 2.00000 82 -9.5141 2.00000 83 -9.4766 2.00000 84 -9.3987 2.00000 85 -9.1493 2.00000 86 -8.7229 2.00000 87 -8.6726 2.00000 88 -8.5327 2.00000 89 -8.4906 2.00000 90 -8.3840 2.00000 91 -8.3386 2.00000 92 -8.3037 2.00000 93 -8.2690 2.00000 94 -8.2147 2.00000 95 -8.1333 2.00000 96 -8.1219 2.00000 97 -8.0117 2.00000 98 -7.9878 2.00000 99 -7.9146 2.00000 100 -7.8368 2.00000 101 -7.7972 2.00000 102 -7.7764 2.00000 103 -7.7554 2.00000 104 -7.7287 2.00000 105 -7.6858 2.00000 106 -7.6761 2.00000 107 -7.6619 2.00000 108 -7.5838 2.00000 109 -7.5735 2.00000 110 -7.5373 2.00000 111 -7.5220 2.00000 112 -7.4454 2.00000 113 -7.4323 2.00000 114 -7.2327 2.00000 115 -7.0969 2.00000 116 -6.9428 2.00000 117 -6.7603 2.00000 118 -6.7477 2.00000 119 -6.7046 2.00000 120 -6.6748 2.00000 121 -6.6408 2.00000 122 -6.6228 2.00000 123 -6.5033 2.00000 124 -6.4221 2.00000 125 -6.2553 2.00000 126 -6.1343 2.00000 127 -6.0228 2.00000 128 -6.0213 2.00000 129 -5.9559 2.00000 130 -5.9523 2.00000 131 -5.8960 2.00000 132 -5.8285 2.00000 133 -5.3907 2.00000 134 -5.3143 2.00000 135 -5.2537 2.00000 136 -5.2020 2.00000 137 -5.0202 2.00000 138 -4.9630 2.00000 139 -4.8570 2.00000 140 -4.7226 2.00000 141 -4.5242 2.00000 142 -4.4425 2.00000 143 -4.3849 2.00000 144 -4.2776 2.00000 145 -4.2131 2.00000 146 -4.1381 2.00000 147 -3.9007 2.00000 148 -3.8792 2.00000 149 -3.7510 2.00000 150 -3.7451 2.00000 151 -3.6458 2.00000 152 -3.6386 2.00000 153 -3.4637 2.00000 154 -3.3830 2.00000 155 -2.4425 2.00000 156 -2.3736 2.00000 157 -2.1931 2.00000 158 -2.0991 2.00000 159 -1.8843 1.98391 160 -1.8535 1.87504 161 -1.7755 0.50298 162 -0.5629 0.00000 163 -0.0439 0.00000 164 -0.0188 0.00000 165 0.6390 0.00000 166 1.0257 0.00000 167 1.4726 0.00000 168 1.5992 0.00000 169 1.7687 0.00000 170 1.8754 0.00000 171 2.0392 0.00000 172 2.1660 0.00000 173 2.4496 0.00000 174 2.4680 0.00000 175 2.6648 0.00000 176 2.7033 0.00000 177 2.8200 0.00000 178 2.8971 0.00000 179 2.9496 0.00000 180 3.0583 0.00000 181 3.0695 0.00000 182 3.1722 0.00000 183 3.1802 0.00000 184 3.2745 0.00000 185 3.3390 0.00000 186 3.4710 0.00000 187 3.5284 0.00000 188 3.6230 0.00000 189 3.6850 0.00000 190 3.7901 0.00000 191 3.8247 0.00000 192 4.0119 0.00000 193 4.0170 0.00000 194 4.1575 0.00000 195 4.1624 0.00000 196 4.2411 0.00000 197 4.3270 0.00000 198 4.3516 0.00000 199 4.5071 0.00000 200 4.5850 0.00000 201 4.6176 0.00000 202 4.7146 0.00000 203 4.9321 0.00000 204 4.9449 0.00000 205 5.0088 0.00000 206 5.1047 0.00000 207 5.1310 0.00000 208 5.2393 0.00000 209 5.3155 0.00000 210 5.3464 0.00000 211 5.4018 0.00000 212 5.4355 0.00000 213 5.4631 0.00000 214 5.6173 0.00000 215 5.6281 0.00000 216 5.6702 0.00000 217 5.7132 0.00000 218 5.7238 0.00000 219 5.7861 0.00000 220 5.8724 0.00000 221 5.9156 0.00000 222 5.9310 0.00000 223 5.9811 0.00000 224 6.0461 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3385 2.00000 2 -28.3297 2.00000 3 -26.3992 2.00000 4 -26.3955 2.00000 5 -25.6480 2.00000 6 -25.6274 2.00000 7 -25.3852 2.00000 8 -25.3731 2.00000 9 -25.2329 2.00000 10 -25.1473 2.00000 11 -24.9650 2.00000 12 -24.9632 2.00000 13 -24.5528 2.00000 14 -24.5435 2.00000 15 -24.3808 2.00000 16 -24.3702 2.00000 17 -24.2420 2.00000 18 -24.2328 2.00000 19 -24.0552 2.00000 20 -24.0254 2.00000 21 -23.9438 2.00000 22 -23.8665 2.00000 23 -23.3264 2.00000 24 -23.3189 2.00000 25 -23.1144 2.00000 26 -23.1084 2.00000 27 -22.1776 2.00000 28 -22.1760 2.00000 29 -21.8431 2.00000 30 -21.8423 2.00000 31 -21.5361 2.00000 32 -21.4930 2.00000 33 -21.1994 2.00000 34 -21.1541 2.00000 35 -20.2933 2.00000 36 -20.2642 2.00000 37 -20.2472 2.00000 38 -20.2367 2.00000 39 -20.0500 2.00000 40 -20.0102 2.00000 41 -14.6611 2.00000 42 -14.4773 2.00000 43 -14.2712 2.00000 44 -14.2634 2.00000 45 -13.6902 2.00000 46 -13.6035 2.00000 47 -13.2745 2.00000 48 -13.2156 2.00000 49 -13.0206 2.00000 50 -13.0034 2.00000 51 -12.9317 2.00000 52 -12.8092 2.00000 53 -12.5361 2.00000 54 -12.3797 2.00000 55 -11.8595 2.00000 56 -11.8183 2.00000 57 -11.4866 2.00000 58 -11.4472 2.00000 59 -11.2679 2.00000 60 -11.2243 2.00000 61 -11.1686 2.00000 62 -11.0881 2.00000 63 -10.9879 2.00000 64 -10.9646 2.00000 65 -10.8029 2.00000 66 -10.7103 2.00000 67 -10.6893 2.00000 68 -10.6199 2.00000 69 -10.5032 2.00000 70 -10.4451 2.00000 71 -10.1763 2.00000 72 -10.0572 2.00000 73 -10.0263 2.00000 74 -9.9642 2.00000 75 -9.9378 2.00000 76 -9.9248 2.00000 77 -9.8341 2.00000 78 -9.8143 2.00000 79 -9.7225 2.00000 80 -9.6808 2.00000 81 -9.5664 2.00000 82 -9.4779 2.00000 83 -9.4709 2.00000 84 -9.3696 2.00000 85 -9.1052 2.00000 86 -8.8268 2.00000 87 -8.6868 2.00000 88 -8.5596 2.00000 89 -8.4910 2.00000 90 -8.4086 2.00000 91 -8.3529 2.00000 92 -8.3409 2.00000 93 -8.2066 2.00000 94 -8.1962 2.00000 95 -8.0941 2.00000 96 -8.0727 2.00000 97 -7.9846 2.00000 98 -7.9837 2.00000 99 -7.9746 2.00000 100 -7.9427 2.00000 101 -7.8768 2.00000 102 -7.8566 2.00000 103 -7.7822 2.00000 104 -7.7518 2.00000 105 -7.6949 2.00000 106 -7.6429 2.00000 107 -7.6318 2.00000 108 -7.5671 2.00000 109 -7.5557 2.00000 110 -7.5329 2.00000 111 -7.4915 2.00000 112 -7.4865 2.00000 113 -7.3925 2.00000 114 -7.3525 2.00000 115 -7.0110 2.00000 116 -6.9821 2.00000 117 -6.7645 2.00000 118 -6.7527 2.00000 119 -6.6878 2.00000 120 -6.6582 2.00000 121 -6.6540 2.00000 122 -6.6326 2.00000 123 -6.3784 2.00000 124 -6.3721 2.00000 125 -6.2305 2.00000 126 -6.1748 2.00000 127 -6.1471 2.00000 128 -6.0755 2.00000 129 -5.9589 2.00000 130 -5.9502 2.00000 131 -5.9303 2.00000 132 -5.9242 2.00000 133 -5.4191 2.00000 134 -5.3662 2.00000 135 -5.2365 2.00000 136 -5.1970 2.00000 137 -4.9981 2.00000 138 -4.9724 2.00000 139 -4.8462 2.00000 140 -4.7815 2.00000 141 -4.4997 2.00000 142 -4.4699 2.00000 143 -4.3242 2.00000 144 -4.2782 2.00000 145 -4.2219 2.00000 146 -4.2029 2.00000 147 -3.9009 2.00000 148 -3.8972 2.00000 149 -3.7386 2.00000 150 -3.7238 2.00000 151 -3.6573 2.00000 152 -3.6544 2.00000 153 -3.4334 2.00000 154 -3.3921 2.00000 155 -2.4155 2.00000 156 -2.3822 2.00000 157 -2.1661 2.00000 158 -2.1199 2.00000 159 -1.8830 1.98216 160 -1.8678 1.94750 161 -1.4324 0.00000 162 -0.6865 0.00000 163 0.0173 0.00000 164 0.2366 0.00000 165 0.4570 0.00000 166 0.9340 0.00000 167 1.1674 0.00000 168 1.5233 0.00000 169 1.6163 0.00000 170 1.8283 0.00000 171 2.1463 0.00000 172 2.3247 0.00000 173 2.4089 0.00000 174 2.5107 0.00000 175 2.6373 0.00000 176 2.7203 0.00000 177 2.7984 0.00000 178 2.9019 0.00000 179 3.0993 0.00000 180 3.1490 0.00000 181 3.2392 0.00000 182 3.2907 0.00000 183 3.3132 0.00000 184 3.3291 0.00000 185 3.3567 0.00000 186 3.3982 0.00000 187 3.5039 0.00000 188 3.6595 0.00000 189 3.7746 0.00000 190 3.8360 0.00000 191 3.8490 0.00000 192 3.9452 0.00000 193 4.0507 0.00000 194 4.1238 0.00000 195 4.1317 0.00000 196 4.3662 0.00000 197 4.4601 0.00000 198 4.5021 0.00000 199 4.5566 0.00000 200 4.6250 0.00000 201 4.6870 0.00000 202 4.7486 0.00000 203 4.8230 0.00000 204 4.8479 0.00000 205 4.8823 0.00000 206 5.0274 0.00000 207 5.0583 0.00000 208 5.1712 0.00000 209 5.1773 0.00000 210 5.3075 0.00000 211 5.4107 0.00000 212 5.4267 0.00000 213 5.4764 0.00000 214 5.5038 0.00000 215 5.5876 0.00000 216 5.5958 0.00000 217 5.6770 0.00000 218 5.8094 0.00000 219 5.8216 0.00000 220 5.8674 0.00000 221 5.9268 0.00000 222 5.9309 0.00000 223 6.0106 0.00000 224 6.0946 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3364 2.00000 2 -28.3364 2.00000 3 -26.3975 2.00000 4 -26.3975 2.00000 5 -25.6340 2.00000 6 -25.6340 2.00000 7 -25.4098 2.00000 8 -25.4098 2.00000 9 -25.1365 2.00000 10 -25.1365 2.00000 11 -24.9763 2.00000 12 -24.9763 2.00000 13 -24.4987 2.00000 14 -24.4987 2.00000 15 -24.3764 2.00000 16 -24.3763 2.00000 17 -24.1835 2.00000 18 -24.1835 2.00000 19 -24.1535 2.00000 20 -24.1535 2.00000 21 -23.9187 2.00000 22 -23.9187 2.00000 23 -23.3197 2.00000 24 -23.3197 2.00000 25 -23.1136 2.00000 26 -23.1136 2.00000 27 -22.1797 2.00000 28 -22.1797 2.00000 29 -21.8172 2.00000 30 -21.8171 2.00000 31 -21.5345 2.00000 32 -21.5345 2.00000 33 -21.1843 2.00000 34 -21.1843 2.00000 35 -20.2816 2.00000 36 -20.2816 2.00000 37 -20.2260 2.00000 38 -20.2259 2.00000 39 -20.0378 2.00000 40 -20.0377 2.00000 41 -14.5206 2.00000 42 -14.5206 2.00000 43 -14.2676 2.00000 44 -14.2676 2.00000 45 -13.4353 2.00000 46 -13.4353 2.00000 47 -13.3402 2.00000 48 -13.3402 2.00000 49 -13.0486 2.00000 50 -13.0486 2.00000 51 -12.7634 2.00000 52 -12.7634 2.00000 53 -12.6267 2.00000 54 -12.6267 2.00000 55 -11.7218 2.00000 56 -11.7218 2.00000 57 -11.5343 2.00000 58 -11.5343 2.00000 59 -11.3529 2.00000 60 -11.3529 2.00000 61 -11.2345 2.00000 62 -11.2345 2.00000 63 -10.9900 2.00000 64 -10.9900 2.00000 65 -10.7587 2.00000 66 -10.7587 2.00000 67 -10.6457 2.00000 68 -10.6457 2.00000 69 -10.5670 2.00000 70 -10.5670 2.00000 71 -10.1329 2.00000 72 -10.1329 2.00000 73 -9.9899 2.00000 74 -9.9898 2.00000 75 -9.9076 2.00000 76 -9.9076 2.00000 77 -9.7080 2.00000 78 -9.7080 2.00000 79 -9.6511 2.00000 80 -9.6510 2.00000 81 -9.6109 2.00000 82 -9.6109 2.00000 83 -9.4799 2.00000 84 -9.4799 2.00000 85 -8.9617 2.00000 86 -8.9616 2.00000 87 -8.5577 2.00000 88 -8.5577 2.00000 89 -8.4335 2.00000 90 -8.4335 2.00000 91 -8.3245 2.00000 92 -8.3245 2.00000 93 -8.2790 2.00000 94 -8.2790 2.00000 95 -8.0956 2.00000 96 -8.0956 2.00000 97 -7.9891 2.00000 98 -7.9891 2.00000 99 -7.8801 2.00000 100 -7.8801 2.00000 101 -7.8349 2.00000 102 -7.8349 2.00000 103 -7.6888 2.00000 104 -7.6888 2.00000 105 -7.6524 2.00000 106 -7.6524 2.00000 107 -7.5737 2.00000 108 -7.5737 2.00000 109 -7.5532 2.00000 110 -7.5532 2.00000 111 -7.5235 2.00000 112 -7.5234 2.00000 113 -7.3570 2.00000 114 -7.3570 2.00000 115 -7.0757 2.00000 116 -7.0756 2.00000 117 -6.8238 2.00000 118 -6.8238 2.00000 119 -6.6732 2.00000 120 -6.6732 2.00000 121 -6.6090 2.00000 122 -6.6090 2.00000 123 -6.4213 2.00000 124 -6.4213 2.00000 125 -6.1219 2.00000 126 -6.1219 2.00000 127 -6.0758 2.00000 128 -6.0758 2.00000 129 -5.9657 2.00000 130 -5.9657 2.00000 131 -5.8627 2.00000 132 -5.8627 2.00000 133 -5.3336 2.00000 134 -5.3335 2.00000 135 -5.2342 2.00000 136 -5.2342 2.00000 137 -4.9914 2.00000 138 -4.9914 2.00000 139 -4.7779 2.00000 140 -4.7779 2.00000 141 -4.4751 2.00000 142 -4.4751 2.00000 143 -4.3201 2.00000 144 -4.3200 2.00000 145 -4.2167 2.00000 146 -4.2167 2.00000 147 -3.8937 2.00000 148 -3.8937 2.00000 149 -3.7196 2.00000 150 -3.7196 2.00000 151 -3.6750 2.00000 152 -3.6749 2.00000 153 -3.4170 2.00000 154 -3.4169 2.00000 155 -2.4017 2.00000 156 -2.4017 2.00000 157 -2.1462 2.00000 158 -2.1462 2.00000 159 -1.8725 1.96184 160 -1.8725 1.96184 161 -1.3741 0.00000 162 -1.3741 0.00000 163 0.3049 0.00000 164 0.3049 0.00000 165 1.0975 0.00000 166 1.0975 0.00000 167 1.1596 0.00000 168 1.1596 0.00000 169 1.6775 0.00000 170 1.6775 0.00000 171 2.0000 0.00000 172 2.0000 0.00000 173 2.4482 0.00000 174 2.4482 0.00000 175 2.7321 0.00000 176 2.7321 0.00000 177 2.9302 0.00000 178 2.9302 0.00000 179 3.1036 0.00000 180 3.1036 0.00000 181 3.1949 0.00000 182 3.1949 0.00000 183 3.2715 0.00000 184 3.2715 0.00000 185 3.3738 0.00000 186 3.3738 0.00000 187 3.6133 0.00000 188 3.6133 0.00000 189 3.7103 0.00000 190 3.7104 0.00000 191 3.9653 0.00000 192 3.9653 0.00000 193 4.2266 0.00000 194 4.2267 0.00000 195 4.2888 0.00000 196 4.2888 0.00000 197 4.4180 0.00000 198 4.4180 0.00000 199 4.4804 0.00000 200 4.4804 0.00000 201 4.7141 0.00000 202 4.7141 0.00000 203 4.8154 0.00000 204 4.8154 0.00000 205 4.9522 0.00000 206 4.9522 0.00000 207 5.0499 0.00000 208 5.0499 0.00000 209 5.0942 0.00000 210 5.0942 0.00000 211 5.3233 0.00000 212 5.3233 0.00000 213 5.4480 0.00000 214 5.4481 0.00000 215 5.6266 0.00000 216 5.6266 0.00000 217 5.7013 0.00000 218 5.7013 0.00000 219 5.7394 0.00000 220 5.7394 0.00000 221 5.8860 0.00000 222 5.8860 0.00000 223 5.9164 0.00000 224 5.9164 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3351 2.00000 2 -28.3332 2.00000 3 -26.3978 2.00000 4 -26.3969 2.00000 5 -25.6435 2.00000 6 -25.6204 2.00000 7 -25.4185 2.00000 8 -25.4099 2.00000 9 -25.1421 2.00000 10 -25.1204 2.00000 11 -25.0288 2.00000 12 -24.9509 2.00000 13 -24.5599 2.00000 14 -24.5513 2.00000 15 -24.3759 2.00000 16 -24.3751 2.00000 17 -24.2408 2.00000 18 -24.2336 2.00000 19 -24.0556 2.00000 20 -24.0209 2.00000 21 -23.9320 2.00000 22 -23.8755 2.00000 23 -23.3237 2.00000 24 -23.3212 2.00000 25 -23.1172 2.00000 26 -23.1061 2.00000 27 -22.1770 2.00000 28 -22.1767 2.00000 29 -21.8500 2.00000 30 -21.8396 2.00000 31 -21.5276 2.00000 32 -21.4904 2.00000 33 -21.2093 2.00000 34 -21.1511 2.00000 35 -20.2948 2.00000 36 -20.2677 2.00000 37 -20.2419 2.00000 38 -20.2371 2.00000 39 -20.0548 2.00000 40 -20.0054 2.00000 41 -14.6108 2.00000 42 -14.5651 2.00000 43 -14.2730 2.00000 44 -14.2623 2.00000 45 -13.6040 2.00000 46 -13.4579 2.00000 47 -13.3126 2.00000 48 -13.2980 2.00000 49 -13.0894 2.00000 50 -13.0667 2.00000 51 -12.9014 2.00000 52 -12.8334 2.00000 53 -12.5706 2.00000 54 -12.3934 2.00000 55 -11.7409 2.00000 56 -11.6425 2.00000 57 -11.5381 2.00000 58 -11.5282 2.00000 59 -11.3348 2.00000 60 -11.2289 2.00000 61 -11.1710 2.00000 62 -11.0660 2.00000 63 -10.9879 2.00000 64 -10.9420 2.00000 65 -10.7911 2.00000 66 -10.7375 2.00000 67 -10.7297 2.00000 68 -10.6382 2.00000 69 -10.5111 2.00000 70 -10.4720 2.00000 71 -10.1026 2.00000 72 -10.0529 2.00000 73 -9.9796 2.00000 74 -9.9645 2.00000 75 -9.9452 2.00000 76 -9.9334 2.00000 77 -9.8456 2.00000 78 -9.7680 2.00000 79 -9.7065 2.00000 80 -9.6149 2.00000 81 -9.6122 2.00000 82 -9.5336 2.00000 83 -9.4552 2.00000 84 -9.4038 2.00000 85 -9.0378 2.00000 86 -9.0124 2.00000 87 -8.6636 2.00000 88 -8.5481 2.00000 89 -8.4639 2.00000 90 -8.4578 2.00000 91 -8.4075 2.00000 92 -8.3154 2.00000 93 -8.2034 2.00000 94 -8.1480 2.00000 95 -8.1465 2.00000 96 -8.0373 2.00000 97 -8.0040 2.00000 98 -7.9813 2.00000 99 -7.9609 2.00000 100 -7.9554 2.00000 101 -7.8511 2.00000 102 -7.8177 2.00000 103 -7.7269 2.00000 104 -7.7228 2.00000 105 -7.6920 2.00000 106 -7.6511 2.00000 107 -7.5978 2.00000 108 -7.5509 2.00000 109 -7.5222 2.00000 110 -7.5104 2.00000 111 -7.4976 2.00000 112 -7.4698 2.00000 113 -7.4149 2.00000 114 -7.3377 2.00000 115 -7.1281 2.00000 116 -7.0453 2.00000 117 -6.8756 2.00000 118 -6.7543 2.00000 119 -6.6802 2.00000 120 -6.6591 2.00000 121 -6.6278 2.00000 122 -6.5528 2.00000 123 -6.4406 2.00000 124 -6.2663 2.00000 125 -6.2079 2.00000 126 -6.1916 2.00000 127 -6.1418 2.00000 128 -6.1404 2.00000 129 -5.9646 2.00000 130 -5.9606 2.00000 131 -5.9279 2.00000 132 -5.9101 2.00000 133 -5.4458 2.00000 134 -5.3286 2.00000 135 -5.2206 2.00000 136 -5.1813 2.00000 137 -4.9838 2.00000 138 -4.9688 2.00000 139 -4.8498 2.00000 140 -4.8124 2.00000 141 -4.5165 2.00000 142 -4.4372 2.00000 143 -4.3494 2.00000 144 -4.2827 2.00000 145 -4.2170 2.00000 146 -4.1903 2.00000 147 -3.9058 2.00000 148 -3.8883 2.00000 149 -3.7631 2.00000 150 -3.7032 2.00000 151 -3.6821 2.00000 152 -3.6528 2.00000 153 -3.4174 2.00000 154 -3.3935 2.00000 155 -2.4345 2.00000 156 -2.3738 2.00000 157 -2.1679 2.00000 158 -2.1107 2.00000 159 -1.8769 1.97198 160 -1.8703 1.95555 161 -1.1321 0.00000 162 -1.0619 0.00000 163 -0.1070 0.00000 164 0.0586 0.00000 165 0.7776 0.00000 166 0.9953 0.00000 167 1.3634 0.00000 168 1.5834 0.00000 169 1.8042 0.00000 170 1.8889 0.00000 171 2.0274 0.00000 172 2.0774 0.00000 173 2.5115 0.00000 174 2.5278 0.00000 175 2.6001 0.00000 176 2.7476 0.00000 177 2.8063 0.00000 178 2.8429 0.00000 179 3.0106 0.00000 180 3.0538 0.00000 181 3.1919 0.00000 182 3.2320 0.00000 183 3.2717 0.00000 184 3.3255 0.00000 185 3.3876 0.00000 186 3.3902 0.00000 187 3.5968 0.00000 188 3.6075 0.00000 189 3.6918 0.00000 190 3.7301 0.00000 191 3.8366 0.00000 192 3.8401 0.00000 193 4.0890 0.00000 194 4.1879 0.00000 195 4.2977 0.00000 196 4.3097 0.00000 197 4.4262 0.00000 198 4.4805 0.00000 199 4.5666 0.00000 200 4.5986 0.00000 201 4.7095 0.00000 202 4.8243 0.00000 203 4.8469 0.00000 204 4.9465 0.00000 205 4.9771 0.00000 206 4.9807 0.00000 207 5.0342 0.00000 208 5.1495 0.00000 209 5.2556 0.00000 210 5.3023 0.00000 211 5.3916 0.00000 212 5.3969 0.00000 213 5.4974 0.00000 214 5.5108 0.00000 215 5.5661 0.00000 216 5.6241 0.00000 217 5.6689 0.00000 218 5.6918 0.00000 219 5.7699 0.00000 220 5.8253 0.00000 221 5.8471 0.00000 222 5.9114 0.00000 223 5.9696 0.00000 224 5.9790 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.960 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.916 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.348 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.006 -0.041 0.024 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.041 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289248 Edisp (eV): -5.26145 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78936.32145 79151.55454-85692.02772 -320.17099 516.94002 134.72591 Hartree 83729.88967 83993.82106-78049.41569 -128.69007 242.93619 103.61410 E(xc) -1470.20241 -1470.32638 -1473.21099 -0.95033 1.48110 0.24399 Local ************************159391.20850 401.16014 -693.68363 -239.35548 n-local -843.94922 -837.07947 -853.68921 -2.52481 1.73499 0.70340 augment 206.52200 210.32911 219.06144 3.07863 -4.39040 0.17956 Kinetic 6060.32527 6101.06607 6248.68107 48.20078 -64.97151 -0.25422 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71102 -6.69487 -5.86374 0.03339 0.12786 -0.06687 ------------------------------------------------------------------------------------- Total 3.22537 -2.26026 -2.51768 0.13673 0.17462 -0.20961 in kB 2.78414 -1.95106 -2.17327 0.11803 0.15074 -0.18093 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.373E+01 -.389E+00 0.148E+03 -.292E+01 0.643E+00 -.149E+03 -.869E+00 -.258E+00 0.140E+01 0.862E-04 0.162E-04 -.120E-03 0.373E+01 -.389E+00 0.148E+03 -.292E+01 0.643E+00 -.149E+03 -.869E+00 -.258E+00 0.140E+01 0.908E-04 -.350E-04 -.130E-03 0.236E+01 -.231E+01 -.278E+03 -.261E+01 0.174E+01 0.277E+03 0.276E+00 0.568E+00 0.126E+01 -.548E-05 -.104E-04 -.189E-03 0.236E+01 -.231E+01 -.278E+03 -.261E+01 0.174E+01 0.277E+03 0.276E+00 0.568E+00 0.126E+01 -.510E-05 -.119E-04 -.188E-03 -.626E+01 -.109E+02 -.289E+03 0.492E+01 0.125E+02 0.284E+03 0.133E+01 -.159E+01 0.550E+01 -.173E-03 -.443E-03 0.274E-02 0.527E+01 0.454E+01 0.993E+03 -.667E+01 -.711E+01 -.100E+04 0.143E+01 0.258E+01 0.624E+01 -.879E-04 -.187E-03 -.183E-02 -.626E+01 -.109E+02 -.289E+03 0.492E+01 0.125E+02 0.284E+03 0.133E+01 -.159E+01 0.550E+01 -.177E-03 -.460E-03 0.274E-02 0.527E+01 0.454E+01 0.993E+03 -.667E+01 -.711E+01 -.100E+04 0.143E+01 0.258E+01 0.624E+01 0.136E-04 -.420E-03 -.236E-02 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.207E+02 0.894E+01 0.300E-03 0.824E-03 0.290E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 -.106E-03 -.242E-02 -.257E-02 -.186E+03 0.105E+03 -.197E+03 0.222E+03 -.125E+03 0.188E+03 -.353E+02 0.207E+02 0.894E+01 0.298E-03 0.833E-03 0.291E-02 0.210E+03 -.157E+03 0.111E+04 -.242E+03 0.185E+03 -.113E+04 0.324E+02 -.280E+02 0.162E+02 0.435E-03 -.259E-02 -.240E-02 -.327E+02 -.991E+02 -.836E+03 0.364E+02 0.112E+03 0.867E+03 -.372E+01 -.125E+02 -.316E+02 0.787E-03 -.129E-04 0.219E-02 -.688E+01 0.226E+03 0.127E+04 0.813E+01 -.266E+03 -.130E+04 -.125E+01 0.403E+02 0.355E+02 0.190E-03 -.483E-04 0.368E-03 -.327E+02 -.991E+02 -.836E+03 0.364E+02 0.112E+03 0.867E+03 -.372E+01 -.125E+02 -.316E+02 0.786E-03 -.197E-04 0.219E-02 -.688E+01 0.226E+03 0.127E+04 0.813E+01 -.266E+03 -.130E+04 -.125E+01 0.403E+02 0.355E+02 0.296E-03 -.139E-02 0.448E-04 0.793E+01 -.188E+03 0.721E+02 -.100E+02 0.225E+03 -.106E+03 0.208E+01 -.374E+02 0.341E+02 -.272E-03 0.195E-02 0.329E-02 0.561E+02 0.105E+03 0.492E+03 -.613E+02 -.119E+03 -.462E+03 0.510E+01 0.136E+02 -.297E+02 -.164E-03 0.205E-03 -.117E-02 0.793E+01 -.188E+03 0.721E+02 -.100E+02 0.225E+03 -.106E+03 0.208E+01 -.374E+02 0.341E+02 -.284E-03 0.192E-02 0.331E-02 0.561E+02 0.105E+03 0.492E+03 -.613E+02 -.119E+03 -.462E+03 0.510E+01 0.136E+02 -.297E+02 -.188E-03 0.516E-04 -.833E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.531E+01 0.235E-03 0.686E-03 0.372E-02 -.240E+03 -.974E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.178E-02 -.126E-02 -.211E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.329E+02 0.278E+02 0.531E+01 0.230E-03 0.673E-03 0.371E-02 -.240E+03 -.974E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.146E-02 -.122E-02 -.204E-02 -.165E+02 -.233E+02 0.221E+03 0.722E+01 0.248E+02 -.260E+03 0.924E+01 -.159E+01 0.385E+02 0.153E-03 -.126E-02 0.258E-02 0.215E+02 0.359E+02 0.587E+03 -.139E+02 -.470E+02 -.560E+03 -.759E+01 0.111E+02 -.266E+02 0.364E-03 -.924E-03 -.257E-02 -.165E+02 -.233E+02 0.221E+03 0.722E+01 0.248E+02 -.260E+03 0.924E+01 -.159E+01 0.385E+02 0.137E-03 -.129E-02 0.261E-02 0.215E+02 0.359E+02 0.587E+03 -.139E+02 -.470E+02 -.560E+03 -.759E+01 0.111E+02 -.266E+02 0.467E-03 -.995E-03 -.253E-02 -.344E+02 0.293E+02 0.690E+02 0.719E+02 -.382E+02 -.495E+02 -.375E+02 0.892E+01 -.195E+02 -.154E-02 0.304E-02 0.704E-03 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.825E+01 -.501E-03 -.153E-02 -.345E-03 -.344E+02 0.293E+02 0.690E+02 0.719E+02 -.382E+02 -.495E+02 -.375E+02 0.892E+01 -.195E+02 -.161E-02 0.315E-02 0.662E-03 0.522E+02 -.559E+02 0.770E+03 -.772E+02 0.662E+02 -.762E+03 0.251E+02 -.102E+02 -.825E+01 -.407E-03 -.140E-02 -.305E-03 0.500E+02 -.263E+02 0.184E+03 -.710E+02 0.404E+02 -.155E+03 0.210E+02 -.142E+02 -.286E+02 -.854E-04 -.130E-02 0.119E-02 -.547E+02 -.805E+01 0.508E+03 0.400E+02 -.674E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 -.687E-04 0.532E-04 -.132E-02 0.500E+02 -.263E+02 0.184E+03 -.710E+02 0.404E+02 -.155E+03 0.210E+02 -.142E+02 -.286E+02 -.106E-03 -.132E-02 0.105E-02 -.547E+02 -.805E+01 0.508E+03 0.400E+02 -.674E+01 -.483E+03 0.147E+02 0.148E+02 -.250E+02 0.646E-04 0.128E-03 -.149E-02 0.695E+01 -.187E+01 -.749E+03 -.239E+02 0.342E+01 0.776E+03 0.169E+02 -.153E+01 -.273E+02 0.157E-02 -.109E-03 0.323E-03 0.130E+02 0.629E+01 -.108E+04 -.299E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.141E-03 -.170E-02 -.111E-02 0.695E+01 -.187E+01 -.749E+03 -.239E+02 0.342E+01 0.776E+03 0.169E+02 -.153E+01 -.273E+02 0.156E-02 -.111E-03 0.328E-03 0.130E+02 0.629E+01 -.108E+04 -.299E+02 0.129E+02 0.111E+04 0.169E+02 -.192E+02 -.276E+02 0.140E-03 -.170E-02 -.111E-02 0.555E+01 0.924E+00 -.807E+03 0.858E+01 0.142E+01 0.835E+03 -.142E+02 -.231E+01 -.277E+02 0.172E-02 0.940E-03 0.155E-03 -.306E+02 0.187E+02 -.106E+04 0.671E+02 -.113E+02 0.107E+04 -.366E+02 -.743E+01 -.110E+02 -.117E-02 0.193E-02 -.163E-02 0.555E+01 0.924E+00 -.807E+03 0.858E+01 0.142E+01 0.835E+03 -.142E+02 -.231E+01 -.277E+02 0.172E-02 0.943E-03 0.148E-03 -.306E+02 0.187E+02 -.106E+04 0.671E+02 -.113E+02 0.107E+04 -.366E+02 -.743E+01 -.110E+02 -.117E-02 0.193E-02 -.163E-02 -.187E+02 -.441E+02 -.109E+04 0.366E+02 0.544E+02 0.105E+04 -.179E+02 -.103E+02 0.365E+02 0.125E-02 -.187E-03 -.287E-02 0.655E+01 -.732E+01 -.420E+03 -.523E+01 0.194E+02 0.445E+03 -.129E+01 -.121E+02 -.256E+02 0.127E-02 -.459E-03 0.110E-02 -.187E+02 -.441E+02 -.109E+04 0.366E+02 0.544E+02 0.105E+04 -.179E+02 -.103E+02 0.365E+02 0.125E-02 -.184E-03 -.287E-02 0.655E+01 -.732E+01 -.420E+03 -.523E+01 0.194E+02 0.445E+03 -.129E+01 -.121E+02 -.256E+02 0.126E-02 -.449E-03 0.111E-02 0.140E+02 -.431E+02 -.313E+02 -.163E+02 0.485E+02 0.371E+02 0.236E+01 -.540E+01 -.581E+01 0.335E-04 -.133E-04 0.469E-03 0.227E+01 0.154E+02 0.174E+03 -.453E+00 -.184E+02 -.179E+03 -.183E+01 0.301E+01 0.484E+01 0.251E-04 -.204E-04 -.326E-03 0.140E+02 -.431E+02 -.313E+02 -.163E+02 0.485E+02 0.371E+02 0.236E+01 -.540E+01 -.581E+01 0.337E-04 -.150E-04 0.474E-03 0.227E+01 0.154E+02 0.174E+03 -.453E+00 -.184E+02 -.179E+03 -.183E+01 0.301E+01 0.484E+01 0.487E-04 -.274E-04 -.310E-03 -.459E+02 0.341E+02 -.122E+01 0.516E+02 -.391E+02 0.447E+01 -.568E+01 0.498E+01 -.321E+01 0.383E-04 -.211E-04 0.366E-03 0.384E+02 -.225E+02 0.129E+03 -.434E+02 0.275E+02 -.131E+03 0.503E+01 -.502E+01 0.189E+01 -.114E-03 0.137E-03 -.332E-03 -.459E+02 0.341E+02 -.122E+01 0.516E+02 -.391E+02 0.447E+01 -.568E+01 0.498E+01 -.321E+01 0.327E-04 -.275E-04 0.371E-03 0.384E+02 -.225E+02 0.129E+03 -.434E+02 0.275E+02 -.131E+03 0.503E+01 -.502E+01 0.189E+01 -.580E-04 0.602E-04 -.318E-03 0.514E+02 0.513E+02 0.543E+02 -.570E+02 -.567E+02 -.573E+02 0.559E+01 0.538E+01 0.299E+01 -.130E-03 0.752E-04 0.219E-03 -.366E+02 -.217E+02 0.115E+03 0.429E+02 0.253E+02 -.114E+03 -.629E+01 -.359E+01 -.626E+00 0.811E-05 -.294E-04 -.238E-03 0.514E+02 0.513E+02 0.543E+02 -.570E+02 -.567E+02 -.573E+02 0.559E+01 0.538E+01 0.299E+01 -.144E-03 0.905E-04 0.217E-03 -.366E+02 -.217E+02 0.115E+03 0.429E+02 0.253E+02 -.114E+03 -.629E+01 -.359E+01 -.626E+00 0.800E-04 0.227E-04 -.240E-03 0.343E+02 -.609E+02 0.205E+02 -.378E+02 0.682E+02 -.210E+02 0.346E+01 -.737E+01 0.514E+00 -.597E-05 -.187E-04 0.311E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.833E+00 0.582E+01 0.457E+01 -.561E-04 -.132E-04 -.253E-03 0.343E+02 -.609E+02 0.205E+02 -.378E+02 0.682E+02 -.210E+02 0.346E+01 -.737E+01 0.514E+00 -.117E-04 -.113E-04 0.297E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.833E+00 0.582E+01 0.457E+01 -.328E-04 0.223E-04 -.245E-03 -.681E+02 -.953E+01 0.656E+02 0.757E+02 0.967E+01 -.679E+02 -.759E+01 -.138E+00 0.228E+01 -.332E-04 -.437E-04 0.793E-04 -.164E+01 -.262E+01 0.159E+03 -.136E+01 0.314E+01 -.163E+03 0.301E+01 -.498E+00 0.459E+01 -.511E-04 -.128E-04 -.280E-03 -.681E+02 -.953E+01 0.656E+02 0.757E+02 0.967E+01 -.679E+02 -.759E+01 -.138E+00 0.228E+01 -.345E-04 -.615E-04 0.571E-04 -.164E+01 -.262E+01 0.159E+03 -.136E+01 0.314E+01 -.163E+03 0.301E+01 -.498E+00 0.459E+01 -.433E-04 -.144E-05 -.316E-03 0.302E+02 0.317E+02 0.828E+02 -.325E+02 -.360E+02 -.868E+02 0.235E+01 0.428E+01 0.397E+01 0.633E-04 -.361E-04 0.190E-04 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.110E+03 -.680E+01 -.418E+01 0.132E+01 -.224E-04 -.209E-04 -.185E-03 0.302E+02 0.317E+02 0.828E+02 -.325E+02 -.360E+02 -.868E+02 0.235E+01 0.428E+01 0.397E+01 0.574E-04 -.746E-04 -.435E-04 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.110E+03 -.680E+01 -.418E+01 0.132E+01 -.160E-05 0.110E-05 -.199E-03 0.524E+01 -.164E+02 -.444E+02 -.654E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.531E+01 0.323E-04 -.111E-05 0.255E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.694E+00 0.751E+01 0.194E+01 0.282E-04 0.359E-04 -.165E-03 0.524E+01 -.164E+02 -.444E+02 -.654E+01 0.203E+02 0.391E+02 0.134E+01 -.393E+01 0.531E+01 0.321E-04 -.990E-06 0.256E-03 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.694E+00 0.751E+01 0.194E+01 0.280E-04 0.360E-04 -.166E-03 -.494E+02 0.143E+02 -.982E+02 0.556E+02 -.182E+02 0.966E+02 -.610E+01 0.386E+01 0.161E+01 -.213E-04 0.455E-04 0.143E-03 -.479E+02 -.156E+02 -.141E+03 0.537E+02 0.177E+02 0.137E+03 -.577E+01 -.213E+01 0.366E+01 -.191E-04 -.854E-04 -.112E-03 -.494E+02 0.143E+02 -.982E+02 0.556E+02 -.182E+02 0.966E+02 -.610E+01 0.386E+01 0.161E+01 -.218E-04 0.447E-04 0.144E-03 -.479E+02 -.156E+02 -.141E+03 0.537E+02 0.177E+02 0.137E+03 -.577E+01 -.213E+01 0.366E+01 -.198E-04 -.861E-04 -.112E-03 0.416E+02 0.185E+02 -.111E+03 -.472E+02 -.224E+02 0.109E+03 0.553E+01 0.395E+01 0.152E+01 -.732E-05 0.121E-04 0.106E-03 0.726E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.207E+03 0.744E+01 -.309E+01 -.225E+01 0.115E-03 0.323E-04 -.359E-03 0.416E+02 0.185E+02 -.111E+03 -.472E+02 -.224E+02 0.109E+03 0.553E+01 0.395E+01 0.152E+01 -.763E-05 0.128E-04 0.105E-03 0.726E+02 -.289E+02 -.205E+03 -.800E+02 0.320E+02 0.207E+03 0.744E+01 -.309E+01 -.225E+01 0.115E-03 0.325E-04 -.360E-03 -.366E+01 -.172E+02 -.510E+02 0.476E+01 0.213E+02 0.455E+02 -.112E+01 -.404E+01 0.542E+01 0.310E-04 0.243E-04 0.325E-03 0.452E+01 0.496E+02 -.131E+03 -.608E+01 -.556E+02 0.127E+03 0.156E+01 0.597E+01 0.388E+01 -.380E-04 -.597E-05 -.257E-03 -.366E+01 -.172E+02 -.510E+02 0.476E+01 0.213E+02 0.455E+02 -.112E+01 -.404E+01 0.542E+01 0.306E-04 0.245E-04 0.323E-03 0.452E+01 0.496E+02 -.131E+03 -.608E+01 -.556E+02 0.127E+03 0.156E+01 0.597E+01 0.388E+01 -.382E-04 -.541E-05 -.256E-03 0.648E+02 -.432E+02 -.220E+03 -.712E+02 0.474E+02 0.224E+03 0.643E+01 -.415E+01 -.351E+01 -.679E-04 0.344E-04 -.385E-03 0.384E+02 0.645E+01 -.640E+01 -.451E+02 -.757E+01 0.211E+01 0.663E+01 0.111E+01 0.424E+01 0.593E-04 -.497E-04 0.400E-03 0.648E+02 -.432E+02 -.220E+03 -.712E+02 0.474E+02 0.224E+03 0.643E+01 -.415E+01 -.351E+01 -.678E-04 0.346E-04 -.385E-03 0.384E+02 0.645E+01 -.640E+01 -.451E+02 -.757E+01 0.211E+01 0.663E+01 0.111E+01 0.424E+01 0.587E-04 -.476E-04 0.402E-03 -.315E+02 0.516E+02 -.240E+03 0.346E+02 -.572E+02 0.245E+03 -.312E+01 0.568E+01 -.534E+01 0.847E-04 -.436E-04 -.455E-03 -.316E+02 0.218E+02 -.102E+02 0.378E+02 -.244E+02 0.645E+01 -.622E+01 0.263E+01 0.378E+01 -.277E-04 0.414E-05 0.454E-03 -.315E+02 0.516E+02 -.240E+03 0.346E+02 -.572E+02 0.245E+03 -.312E+01 0.568E+01 -.534E+01 0.846E-04 -.440E-04 -.455E-03 -.316E+02 0.218E+02 -.102E+02 0.378E+02 -.244E+02 0.645E+01 -.622E+01 0.263E+01 0.378E+01 -.274E-04 0.187E-05 0.452E-03 ----------------------------------------------------------------------------------------------- 0.232E+02 0.530E+02 0.109E+03 0.405E-12 -.490E-12 -.175E-11 -.232E+02 -.530E+02 -.109E+03 0.547E-02 -.621E-02 0.583E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15560 -0.10309 15.12327 -0.035014 0.000129 0.023450 3.44963 4.84721 15.12327 -0.035014 0.000129 0.023450 6.92917 9.12134 21.18832 0.014514 -0.015854 0.030949 3.32393 4.17104 21.18832 0.014514 -0.015854 0.030949 3.17289 8.15905 18.90732 0.003592 -0.031354 0.028656 3.83015 1.60425 12.61058 0.026261 0.010638 -0.056859 6.77813 3.20875 18.90732 0.003592 -0.031354 0.028656 0.22491 6.55454 12.61058 0.026261 0.010638 -0.056859 0.82159 2.41386 18.72912 0.015817 -0.009642 -0.020381 6.36371 7.54297 12.36315 0.027630 -0.032349 0.030380 4.42682 7.36415 18.72912 0.015817 -0.009642 -0.020381 2.75848 2.59268 12.36315 0.027630 -0.032349 0.030380 3.24862 8.79776 20.32483 0.007072 0.007951 -0.004381 3.86296 0.50093 11.68251 -0.010706 0.017205 0.042518 6.85386 3.84747 20.32483 0.007072 0.007951 -0.004381 0.25772 5.45123 11.68251 -0.010706 0.017205 0.042518 3.04911 9.22003 17.93614 -0.002247 0.001807 -0.010055 3.60245 1.02098 14.05760 -0.009192 0.002470 -0.010564 6.65434 4.26974 17.93614 -0.002247 0.001807 -0.010055 -0.00278 5.97128 14.05760 -0.009192 0.002470 -0.010564 2.02373 7.21721 18.92193 0.001183 0.028090 -0.010927 5.15881 2.32660 12.69913 -0.012488 0.006045 0.002435 5.62896 2.26692 18.92193 0.001183 0.028090 -0.010927 1.55357 7.27690 12.69913 -0.012488 0.006045 0.002435 1.24654 0.74093 16.44169 -0.003463 -0.017429 -0.016512 5.38610 8.87508 14.29314 0.024170 0.016474 0.018529 4.85177 5.69122 16.44169 -0.003463 -0.017429 -0.016512 1.78087 3.92479 14.29314 0.024170 0.016474 0.018529 2.00873 5.05904 16.78066 -0.020954 0.028975 -0.017911 4.86383 4.72650 13.76007 0.013033 -0.007157 -0.011678 5.61396 0.10874 16.78066 -0.020954 0.028975 -0.017911 1.25860 9.67679 13.76007 0.013033 -0.007157 -0.011678 0.52259 7.80136 15.84667 -0.020046 -0.027895 0.003157 6.62761 1.92805 14.71236 -0.004572 -0.016580 0.031595 4.12782 2.85106 15.84667 -0.020046 -0.027895 0.003157 3.02238 6.87835 14.71236 -0.004572 -0.016580 0.031595 1.19266 0.63012 20.58545 -0.005938 0.002071 -0.010673 1.31082 7.93636 21.91691 -0.017347 -0.021312 0.011714 4.79789 5.58042 20.58545 -0.005938 0.002071 -0.010673 4.91605 2.98606 21.91691 -0.017347 -0.021312 0.011714 1.71568 5.41320 20.77746 0.004187 0.020584 0.003778 2.00354 2.76174 22.07164 -0.019429 -0.020687 -0.014429 5.32092 0.46291 20.77746 0.004187 0.020584 0.003778 5.60878 7.71204 22.07164 -0.019429 -0.020687 -0.014429 3.44336 5.07309 23.14455 0.001884 -0.024776 0.011945 3.25302 3.25247 19.42398 0.025617 -0.016355 0.001610 7.04859 0.12279 23.14455 0.001884 -0.024776 0.011945 6.85825 8.20276 19.42398 0.025617 -0.016355 0.001610 0.97862 1.36293 17.14331 -0.011380 0.007395 -0.010696 5.70843 8.35934 13.45425 -0.001732 -0.020603 -0.019908 4.58386 6.31323 17.14331 -0.011380 0.007395 -0.010696 2.10320 3.40905 13.45425 -0.001732 -0.020603 -0.019908 1.91715 0.15584 16.84779 -0.000156 0.010836 0.004111 4.70777 9.56128 14.02447 -0.010184 0.004444 -0.004851 5.52238 5.10614 16.84779 -0.000156 0.010836 0.004111 1.10253 4.61099 14.02447 -0.010184 0.004444 -0.004851 1.33721 4.44307 16.42733 -0.024489 -0.003699 0.001539 5.73683 5.20788 13.84145 0.000339 0.015688 0.007170 4.94245 9.39336 16.42733 -0.024489 -0.003699 0.001539 2.13160 0.25759 13.84145 0.000339 0.015688 0.007170 1.57505 5.93704 16.70810 0.021651 -0.014340 0.009352 4.99039 3.93982 13.15857 -0.019763 -0.025178 -0.007826 5.18028 0.98674 16.70810 0.021651 -0.014340 0.009352 1.38515 8.89011 13.15857 -0.019763 -0.025178 -0.007826 1.46713 7.81466 15.55872 0.033812 0.020176 -0.017033 6.05521 2.03766 13.84121 0.002432 0.007309 -0.035202 5.07236 2.86436 15.55872 0.033812 0.020176 -0.017033 2.44998 6.98796 13.84121 0.002432 0.007309 -0.035202 0.16252 7.10034 15.18038 0.001433 0.000049 0.011969 0.24079 2.43696 14.54269 0.009903 0.006985 -0.010654 3.76776 2.15005 15.18038 0.001433 0.000049 0.011969 3.84602 7.38725 14.54269 0.009903 0.006985 -0.010654 0.99998 1.22158 19.78106 0.023792 0.002757 0.003645 1.22988 6.98356 21.65750 -0.007071 0.003586 0.026279 4.60521 6.17187 19.78106 0.023792 0.002757 0.003645 4.83511 2.03327 21.65750 -0.007071 0.003586 0.026279 2.01422 0.10829 20.35630 0.017880 -0.011575 -0.008653 2.11770 8.22378 21.38987 0.014022 -0.017735 0.014664 5.61946 5.05858 20.35630 0.017880 -0.011575 -0.008653 5.72294 3.27348 21.38987 0.014022 -0.017735 0.014664 0.91549 4.84224 20.54387 -0.004268 0.009719 0.009644 1.13330 3.11376 22.32471 -0.020798 0.041003 -0.014051 4.52073 -0.10806 20.54387 -0.004268 0.009719 0.009644 4.73854 8.06405 22.32471 -0.020798 0.041003 -0.014051 1.87453 6.01188 19.97359 -0.005119 0.010442 -0.012617 1.76928 1.94726 21.53353 0.014383 -0.013148 0.030600 5.47977 1.06158 19.97359 -0.005119 0.010442 -0.012617 5.37452 6.89756 21.53353 0.014383 -0.013148 0.030600 2.69968 5.53294 23.57023 -0.011811 0.009406 -0.012729 2.43497 3.10725 18.89304 -0.009368 0.004418 -0.020100 6.30491 0.58264 23.57023 -0.011811 0.009406 -0.012729 6.04021 8.05754 18.89304 -0.009368 0.004418 -0.020100 0.17720 -0.52901 23.78478 0.003985 0.017732 -0.013754 0.44016 7.86287 18.93525 -0.021058 0.033283 0.012755 3.78244 4.42129 23.78478 0.003985 0.017732 -0.013754 4.04540 2.91257 18.93525 -0.021058 0.033283 0.012755 ----------------------------------------------------------------------------------- total drift: 0.001485 -0.000015 0.003166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6129969359 eV energy without entropy= -504.6023422321 energy(sigma->0) = -504.60766958 d Force = 0.4984653E-03[ 0.473E-03, 0.524E-03] d Energy = 0.5363743E-03-0.379E-04 d Force = 0.4226938E+00[ 0.425E+00, 0.420E+00] d Ewald = 0.4226945E+00-0.694E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1880901E-02 (-0.9253664E-01) number of electron 319.9999997 magnetization augmentation part 24.2881884 magnetization free energy = -0.499349663274E+03 energy without entropy= -0.499339817094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1954417E-02 (-0.1966025E-02) number of electron 319.9999997 magnetization augmentation part 24.2801228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 0.8160 free energy = -0.499351617691E+03 energy without entropy= -0.499338911660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3285989E-03 (-0.9019799E-04) number of electron 319.9999997 magnetization augmentation part 24.2966998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.0491 0.3176 free energy = -0.499351946290E+03 energy without entropy= -0.499345421835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5933939E-03 (-0.3881199E-04) number of electron 319.9999997 magnetization augmentation part 24.2863374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.0627 0.9744 0.2914 free energy = -0.499351352896E+03 energy without entropy= -0.499340595845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6644041E-07 (-0.2388011E-04) number of electron 319.9999997 magnetization augmentation part 24.2863257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 2.1393 1.0230 1.0230 0.2944 free energy = -0.499351352829E+03 energy without entropy= -0.499340486230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3725127E-05 (-0.3485955E-05) number of electron 319.9999997 magnetization augmentation part 24.2863257 magnetization free energy = -0.499351349104E+03 energy without entropy= -0.499340866563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5505 2 -41.5505 3 -44.5457 4 -44.5457 5 -99.8982 6 -95.9804 7 -99.8982 8 -95.9806 9 -79.6888 10 -75.6627 11 -79.6888 12 -75.6623 13 -79.9109 14 -75.2676 15 -79.9109 16 -75.2682 17 -79.2279 18 -76.1334 19 -79.2279 20 -76.1334 21 -79.5780 22 -75.9064 23 -79.5780 24 -75.9069 25 -78.3691 26 -77.0447 27 -78.3691 28 -77.0447 29 -78.5648 30 -76.5517 31 -78.5648 32 -76.5518 33 -77.5171 34 -77.3283 35 -77.5171 36 -77.3283 37 -80.6337 38 -80.5891 39 -80.6337 40 -80.5891 41 -80.5002 42 -80.8359 43 -80.5002 44 -80.8359 45 -81.7151 46 -79.8295 47 -81.7151 48 -79.8295 49 -42.3030 50 -39.4871 51 -42.3030 52 -39.4870 53 -42.1186 54 -40.2664 55 -42.1186 56 -40.2665 57 -42.3448 58 -39.7857 59 -42.3448 60 -39.7857 61 -42.2223 62 -39.7260 63 -42.2223 64 -39.7261 65 -41.2688 66 -39.6185 67 -41.2687 68 -39.6186 69 -40.1267 70 -41.0730 71 -40.1267 72 -41.0730 73 -43.4443 74 -44.1262 75 -43.4443 76 -44.1262 77 -43.9181 78 -43.7960 79 -43.9181 80 -43.7960 81 -43.5541 82 -44.9294 83 -43.5541 84 -44.9294 85 -43.4181 86 -43.8640 87 -43.4181 88 -43.8640 89 -45.5916 90 -43.2181 91 -45.5916 92 -43.2181 93 -45.4710 94 -43.1076 95 -45.4710 96 -43.1076 E-fermi : -1.7993 XC(G=0): -4.3042 alpha+bet : -3.1374 Fermi energy: -1.7992618034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3451 2.00000 2 -28.3275 2.00000 3 -26.4005 2.00000 4 -26.3931 2.00000 5 -25.6597 2.00000 6 -25.6186 2.00000 7 -25.3928 2.00000 8 -25.3673 2.00000 9 -25.2736 2.00000 10 -25.1107 2.00000 11 -24.9544 2.00000 12 -24.9468 2.00000 13 -24.5038 2.00000 14 -24.5024 2.00000 15 -24.3880 2.00000 16 -24.3670 2.00000 17 -24.1822 2.00000 18 -24.1792 2.00000 19 -24.1598 2.00000 20 -24.1490 2.00000 21 -23.9879 2.00000 22 -23.8707 2.00000 23 -23.3212 2.00000 24 -23.3063 2.00000 25 -23.1166 2.00000 26 -23.1052 2.00000 27 -22.1785 2.00000 28 -22.1759 2.00000 29 -21.8136 2.00000 30 -21.8109 2.00000 31 -21.5743 2.00000 32 -21.4902 2.00000 33 -21.2337 2.00000 34 -21.1383 2.00000 35 -20.3133 2.00000 36 -20.2683 2.00000 37 -20.2422 2.00000 38 -20.2104 2.00000 39 -20.0714 2.00000 40 -19.9902 2.00000 41 -14.6821 2.00000 42 -14.2802 2.00000 43 -14.2569 2.00000 44 -14.2421 2.00000 45 -13.7001 2.00000 46 -13.5518 2.00000 47 -13.2653 2.00000 48 -13.2220 2.00000 49 -13.1747 2.00000 50 -12.8573 2.00000 51 -12.8264 2.00000 52 -12.7030 2.00000 53 -12.6139 2.00000 54 -12.5358 2.00000 55 -11.9099 2.00000 56 -11.7446 2.00000 57 -11.5713 2.00000 58 -11.4696 2.00000 59 -11.4316 2.00000 60 -11.3301 2.00000 61 -11.2659 2.00000 62 -11.0967 2.00000 63 -11.0101 2.00000 64 -11.0082 2.00000 65 -10.8063 2.00000 66 -10.7977 2.00000 67 -10.6084 2.00000 68 -10.6081 2.00000 69 -10.4620 2.00000 70 -10.3777 2.00000 71 -10.2586 2.00000 72 -10.0997 2.00000 73 -10.0093 2.00000 74 -9.9980 2.00000 75 -9.9386 2.00000 76 -9.9279 2.00000 77 -9.8966 2.00000 78 -9.7476 2.00000 79 -9.6586 2.00000 80 -9.6187 2.00000 81 -9.6072 2.00000 82 -9.5126 2.00000 83 -9.4790 2.00000 84 -9.3977 2.00000 85 -9.1485 2.00000 86 -8.7251 2.00000 87 -8.6715 2.00000 88 -8.5343 2.00000 89 -8.4908 2.00000 90 -8.3843 2.00000 91 -8.3401 2.00000 92 -8.3040 2.00000 93 -8.2701 2.00000 94 -8.2165 2.00000 95 -8.1314 2.00000 96 -8.1201 2.00000 97 -8.0119 2.00000 98 -7.9871 2.00000 99 -7.9150 2.00000 100 -7.8389 2.00000 101 -7.7982 2.00000 102 -7.7764 2.00000 103 -7.7572 2.00000 104 -7.7274 2.00000 105 -7.6872 2.00000 106 -7.6762 2.00000 107 -7.6641 2.00000 108 -7.5851 2.00000 109 -7.5753 2.00000 110 -7.5381 2.00000 111 -7.5233 2.00000 112 -7.4423 2.00000 113 -7.4311 2.00000 114 -7.2317 2.00000 115 -7.0946 2.00000 116 -6.9395 2.00000 117 -6.7587 2.00000 118 -6.7500 2.00000 119 -6.7033 2.00000 120 -6.6748 2.00000 121 -6.6418 2.00000 122 -6.6263 2.00000 123 -6.5043 2.00000 124 -6.4217 2.00000 125 -6.2526 2.00000 126 -6.1363 2.00000 127 -6.0261 2.00000 128 -6.0202 2.00000 129 -5.9549 2.00000 130 -5.9518 2.00000 131 -5.8949 2.00000 132 -5.8287 2.00000 133 -5.3862 2.00000 134 -5.3097 2.00000 135 -5.2519 2.00000 136 -5.1993 2.00000 137 -5.0180 2.00000 138 -4.9608 2.00000 139 -4.8541 2.00000 140 -4.7200 2.00000 141 -4.5203 2.00000 142 -4.4401 2.00000 143 -4.3819 2.00000 144 -4.2750 2.00000 145 -4.2112 2.00000 146 -4.1343 2.00000 147 -3.9005 2.00000 148 -3.8788 2.00000 149 -3.7507 2.00000 150 -3.7464 2.00000 151 -3.6459 2.00000 152 -3.6373 2.00000 153 -3.4670 2.00000 154 -3.3849 2.00000 155 -2.4393 2.00000 156 -2.3709 2.00000 157 -2.1935 2.00000 158 -2.0990 2.00000 159 -1.8847 1.98436 160 -1.8538 1.87691 161 -1.7750 0.49210 162 -0.5631 0.00000 163 -0.0444 0.00000 164 -0.0166 0.00000 165 0.6388 0.00000 166 1.0270 0.00000 167 1.4721 0.00000 168 1.6014 0.00000 169 1.7694 0.00000 170 1.8760 0.00000 171 2.0389 0.00000 172 2.1676 0.00000 173 2.4496 0.00000 174 2.4687 0.00000 175 2.6677 0.00000 176 2.7041 0.00000 177 2.8202 0.00000 178 2.8974 0.00000 179 2.9493 0.00000 180 3.0592 0.00000 181 3.0680 0.00000 182 3.1704 0.00000 183 3.1814 0.00000 184 3.2699 0.00000 185 3.3379 0.00000 186 3.4724 0.00000 187 3.5291 0.00000 188 3.6258 0.00000 189 3.6881 0.00000 190 3.7943 0.00000 191 3.8264 0.00000 192 4.0144 0.00000 193 4.0152 0.00000 194 4.1574 0.00000 195 4.1643 0.00000 196 4.2409 0.00000 197 4.3268 0.00000 198 4.3557 0.00000 199 4.5125 0.00000 200 4.5853 0.00000 201 4.6251 0.00000 202 4.7133 0.00000 203 4.9324 0.00000 204 4.9473 0.00000 205 5.0095 0.00000 206 5.1132 0.00000 207 5.1316 0.00000 208 5.2387 0.00000 209 5.3183 0.00000 210 5.3472 0.00000 211 5.4034 0.00000 212 5.4403 0.00000 213 5.4650 0.00000 214 5.6178 0.00000 215 5.6309 0.00000 216 5.6730 0.00000 217 5.7150 0.00000 218 5.7276 0.00000 219 5.7876 0.00000 220 5.8741 0.00000 221 5.9193 0.00000 222 5.9328 0.00000 223 5.9830 0.00000 224 6.0459 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3384 2.00000 2 -28.3296 2.00000 3 -26.3984 2.00000 4 -26.3947 2.00000 5 -25.6499 2.00000 6 -25.6294 2.00000 7 -25.3890 2.00000 8 -25.3766 2.00000 9 -25.2344 2.00000 10 -25.1488 2.00000 11 -24.9672 2.00000 12 -24.9649 2.00000 13 -24.5593 2.00000 14 -24.5491 2.00000 15 -24.3820 2.00000 16 -24.3715 2.00000 17 -24.2362 2.00000 18 -24.2266 2.00000 19 -24.0595 2.00000 20 -24.0306 2.00000 21 -23.9470 2.00000 22 -23.8710 2.00000 23 -23.3207 2.00000 24 -23.3132 2.00000 25 -23.1123 2.00000 26 -23.1064 2.00000 27 -22.1752 2.00000 28 -22.1736 2.00000 29 -21.8390 2.00000 30 -21.8384 2.00000 31 -21.5323 2.00000 32 -21.4892 2.00000 33 -21.2046 2.00000 34 -21.1599 2.00000 35 -20.2962 2.00000 36 -20.2695 2.00000 37 -20.2491 2.00000 38 -20.2373 2.00000 39 -20.0442 2.00000 40 -20.0039 2.00000 41 -14.6643 2.00000 42 -14.4808 2.00000 43 -14.2688 2.00000 44 -14.2610 2.00000 45 -13.6930 2.00000 46 -13.6066 2.00000 47 -13.2752 2.00000 48 -13.2150 2.00000 49 -13.0232 2.00000 50 -13.0069 2.00000 51 -12.9362 2.00000 52 -12.8127 2.00000 53 -12.5421 2.00000 54 -12.3833 2.00000 55 -11.8619 2.00000 56 -11.8192 2.00000 57 -11.4862 2.00000 58 -11.4466 2.00000 59 -11.2682 2.00000 60 -11.2238 2.00000 61 -11.1685 2.00000 62 -11.0850 2.00000 63 -10.9820 2.00000 64 -10.9630 2.00000 65 -10.7988 2.00000 66 -10.7069 2.00000 67 -10.6909 2.00000 68 -10.6202 2.00000 69 -10.5054 2.00000 70 -10.4453 2.00000 71 -10.1783 2.00000 72 -10.0593 2.00000 73 -10.0280 2.00000 74 -9.9618 2.00000 75 -9.9344 2.00000 76 -9.9257 2.00000 77 -9.8365 2.00000 78 -9.8167 2.00000 79 -9.7188 2.00000 80 -9.6781 2.00000 81 -9.5675 2.00000 82 -9.4793 2.00000 83 -9.4700 2.00000 84 -9.3693 2.00000 85 -9.1034 2.00000 86 -8.8254 2.00000 87 -8.6893 2.00000 88 -8.5618 2.00000 89 -8.4914 2.00000 90 -8.4093 2.00000 91 -8.3533 2.00000 92 -8.3422 2.00000 93 -8.2073 2.00000 94 -8.1972 2.00000 95 -8.0925 2.00000 96 -8.0712 2.00000 97 -7.9856 2.00000 98 -7.9842 2.00000 99 -7.9752 2.00000 100 -7.9436 2.00000 101 -7.8782 2.00000 102 -7.8583 2.00000 103 -7.7827 2.00000 104 -7.7527 2.00000 105 -7.6926 2.00000 106 -7.6433 2.00000 107 -7.6326 2.00000 108 -7.5691 2.00000 109 -7.5568 2.00000 110 -7.5300 2.00000 111 -7.4932 2.00000 112 -7.4871 2.00000 113 -7.3912 2.00000 114 -7.3516 2.00000 115 -7.0091 2.00000 116 -6.9799 2.00000 117 -6.7635 2.00000 118 -6.7532 2.00000 119 -6.6888 2.00000 120 -6.6581 2.00000 121 -6.6562 2.00000 122 -6.6325 2.00000 123 -6.3795 2.00000 124 -6.3715 2.00000 125 -6.2289 2.00000 126 -6.1775 2.00000 127 -6.1501 2.00000 128 -6.0756 2.00000 129 -5.9582 2.00000 130 -5.9494 2.00000 131 -5.9292 2.00000 132 -5.9234 2.00000 133 -5.4145 2.00000 134 -5.3617 2.00000 135 -5.2343 2.00000 136 -5.1944 2.00000 137 -4.9957 2.00000 138 -4.9697 2.00000 139 -4.8430 2.00000 140 -4.7784 2.00000 141 -4.4965 2.00000 142 -4.4673 2.00000 143 -4.3211 2.00000 144 -4.2761 2.00000 145 -4.2199 2.00000 146 -4.1994 2.00000 147 -3.9008 2.00000 148 -3.8971 2.00000 149 -3.7388 2.00000 150 -3.7247 2.00000 151 -3.6562 2.00000 152 -3.6539 2.00000 153 -3.4362 2.00000 154 -3.3943 2.00000 155 -2.4124 2.00000 156 -2.3793 2.00000 157 -2.1663 2.00000 158 -2.1200 2.00000 159 -1.8834 1.98268 160 -1.8682 1.94866 161 -1.4317 0.00000 162 -0.6862 0.00000 163 0.0191 0.00000 164 0.2362 0.00000 165 0.4576 0.00000 166 0.9349 0.00000 167 1.1689 0.00000 168 1.5232 0.00000 169 1.6189 0.00000 170 1.8271 0.00000 171 2.1458 0.00000 172 2.3245 0.00000 173 2.4093 0.00000 174 2.5110 0.00000 175 2.6377 0.00000 176 2.7204 0.00000 177 2.7986 0.00000 178 2.9020 0.00000 179 3.0992 0.00000 180 3.1510 0.00000 181 3.2398 0.00000 182 3.2859 0.00000 183 3.3134 0.00000 184 3.3281 0.00000 185 3.3564 0.00000 186 3.3983 0.00000 187 3.5037 0.00000 188 3.6601 0.00000 189 3.7751 0.00000 190 3.8357 0.00000 191 3.8510 0.00000 192 3.9521 0.00000 193 4.0541 0.00000 194 4.1252 0.00000 195 4.1351 0.00000 196 4.3701 0.00000 197 4.4618 0.00000 198 4.5031 0.00000 199 4.5601 0.00000 200 4.6275 0.00000 201 4.6950 0.00000 202 4.7489 0.00000 203 4.8245 0.00000 204 4.8497 0.00000 205 4.8881 0.00000 206 5.0274 0.00000 207 5.0614 0.00000 208 5.1725 0.00000 209 5.1807 0.00000 210 5.3109 0.00000 211 5.4125 0.00000 212 5.4313 0.00000 213 5.4798 0.00000 214 5.5064 0.00000 215 5.5888 0.00000 216 5.6038 0.00000 217 5.6781 0.00000 218 5.8103 0.00000 219 5.8229 0.00000 220 5.8713 0.00000 221 5.9283 0.00000 222 5.9313 0.00000 223 6.0131 0.00000 224 6.0954 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3364 2.00000 2 -28.3364 2.00000 3 -26.3967 2.00000 4 -26.3967 2.00000 5 -25.6359 2.00000 6 -25.6359 2.00000 7 -25.4133 2.00000 8 -25.4133 2.00000 9 -25.1381 2.00000 10 -25.1381 2.00000 11 -24.9783 2.00000 12 -24.9783 2.00000 13 -24.5031 2.00000 14 -24.5031 2.00000 15 -24.3777 2.00000 16 -24.3774 2.00000 17 -24.1808 2.00000 18 -24.1808 2.00000 19 -24.1570 2.00000 20 -24.1570 2.00000 21 -23.9224 2.00000 22 -23.9224 2.00000 23 -23.3139 2.00000 24 -23.3139 2.00000 25 -23.1116 2.00000 26 -23.1116 2.00000 27 -22.1774 2.00000 28 -22.1773 2.00000 29 -21.8131 2.00000 30 -21.8131 2.00000 31 -21.5306 2.00000 32 -21.5306 2.00000 33 -21.1898 2.00000 34 -21.1898 2.00000 35 -20.2869 2.00000 36 -20.2865 2.00000 37 -20.2266 2.00000 38 -20.2263 2.00000 39 -20.0316 2.00000 40 -20.0315 2.00000 41 -14.5232 2.00000 42 -14.5232 2.00000 43 -14.2652 2.00000 44 -14.2652 2.00000 45 -13.4385 2.00000 46 -13.4385 2.00000 47 -13.3414 2.00000 48 -13.3414 2.00000 49 -13.0483 2.00000 50 -13.0483 2.00000 51 -12.7709 2.00000 52 -12.7709 2.00000 53 -12.6317 2.00000 54 -12.6317 2.00000 55 -11.7233 2.00000 56 -11.7233 2.00000 57 -11.5337 2.00000 58 -11.5337 2.00000 59 -11.3529 2.00000 60 -11.3529 2.00000 61 -11.2345 2.00000 62 -11.2345 2.00000 63 -10.9839 2.00000 64 -10.9839 2.00000 65 -10.7551 2.00000 66 -10.7549 2.00000 67 -10.6476 2.00000 68 -10.6476 2.00000 69 -10.5668 2.00000 70 -10.5668 2.00000 71 -10.1354 2.00000 72 -10.1354 2.00000 73 -9.9866 2.00000 74 -9.9866 2.00000 75 -9.9084 2.00000 76 -9.9084 2.00000 77 -9.7098 2.00000 78 -9.7098 2.00000 79 -9.6476 2.00000 80 -9.6475 2.00000 81 -9.6134 2.00000 82 -9.6134 2.00000 83 -9.4796 2.00000 84 -9.4796 2.00000 85 -8.9600 2.00000 86 -8.9600 2.00000 87 -8.5589 2.00000 88 -8.5589 2.00000 89 -8.4344 2.00000 90 -8.4344 2.00000 91 -8.3255 2.00000 92 -8.3255 2.00000 93 -8.2808 2.00000 94 -8.2808 2.00000 95 -8.0941 2.00000 96 -8.0940 2.00000 97 -7.9891 2.00000 98 -7.9891 2.00000 99 -7.8809 2.00000 100 -7.8809 2.00000 101 -7.8351 2.00000 102 -7.8351 2.00000 103 -7.6912 2.00000 104 -7.6912 2.00000 105 -7.6535 2.00000 106 -7.6535 2.00000 107 -7.5751 2.00000 108 -7.5751 2.00000 109 -7.5544 2.00000 110 -7.5544 2.00000 111 -7.5208 2.00000 112 -7.5207 2.00000 113 -7.3559 2.00000 114 -7.3559 2.00000 115 -7.0731 2.00000 116 -7.0730 2.00000 117 -6.8221 2.00000 118 -6.8220 2.00000 119 -6.6768 2.00000 120 -6.6768 2.00000 121 -6.6087 2.00000 122 -6.6085 2.00000 123 -6.4210 2.00000 124 -6.4210 2.00000 125 -6.1219 2.00000 126 -6.1218 2.00000 127 -6.0775 2.00000 128 -6.0774 2.00000 129 -5.9650 2.00000 130 -5.9650 2.00000 131 -5.8622 2.00000 132 -5.8622 2.00000 133 -5.3288 2.00000 134 -5.3288 2.00000 135 -5.2318 2.00000 136 -5.2318 2.00000 137 -4.9894 2.00000 138 -4.9894 2.00000 139 -4.7753 2.00000 140 -4.7753 2.00000 141 -4.4717 2.00000 142 -4.4717 2.00000 143 -4.3169 2.00000 144 -4.3169 2.00000 145 -4.2143 2.00000 146 -4.2143 2.00000 147 -3.8937 2.00000 148 -3.8935 2.00000 149 -3.7209 2.00000 150 -3.7206 2.00000 151 -3.6737 2.00000 152 -3.6736 2.00000 153 -3.4195 2.00000 154 -3.4195 2.00000 155 -2.3988 2.00000 156 -2.3986 2.00000 157 -2.1465 2.00000 158 -2.1462 2.00000 159 -1.8731 1.96326 160 -1.8727 1.96228 161 -1.3735 0.00000 162 -1.3735 0.00000 163 0.3044 0.00000 164 0.3044 0.00000 165 1.0972 0.00000 166 1.0972 0.00000 167 1.1608 0.00000 168 1.1608 0.00000 169 1.6801 0.00000 170 1.6801 0.00000 171 2.0010 0.00000 172 2.0010 0.00000 173 2.4501 0.00000 174 2.4501 0.00000 175 2.7319 0.00000 176 2.7319 0.00000 177 2.9303 0.00000 178 2.9303 0.00000 179 3.1036 0.00000 180 3.1036 0.00000 181 3.1948 0.00000 182 3.1948 0.00000 183 3.2695 0.00000 184 3.2695 0.00000 185 3.3727 0.00000 186 3.3727 0.00000 187 3.6131 0.00000 188 3.6131 0.00000 189 3.7155 0.00000 190 3.7156 0.00000 191 3.9653 0.00000 192 3.9653 0.00000 193 4.2284 0.00000 194 4.2284 0.00000 195 4.2925 0.00000 196 4.2925 0.00000 197 4.4190 0.00000 198 4.4190 0.00000 199 4.4828 0.00000 200 4.4828 0.00000 201 4.7145 0.00000 202 4.7145 0.00000 203 4.8170 0.00000 204 4.8170 0.00000 205 4.9534 0.00000 206 4.9534 0.00000 207 5.0528 0.00000 208 5.0528 0.00000 209 5.0963 0.00000 210 5.0963 0.00000 211 5.3258 0.00000 212 5.3258 0.00000 213 5.4492 0.00000 214 5.4493 0.00000 215 5.6257 0.00000 216 5.6258 0.00000 217 5.7037 0.00000 218 5.7037 0.00000 219 5.7407 0.00000 220 5.7407 0.00000 221 5.8865 0.00000 222 5.8866 0.00000 223 5.9189 0.00000 224 5.9190 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3350 2.00000 2 -28.3331 2.00000 3 -26.3970 2.00000 4 -26.3961 2.00000 5 -25.6454 2.00000 6 -25.6224 2.00000 7 -25.4221 2.00000 8 -25.4134 2.00000 9 -25.1437 2.00000 10 -25.1219 2.00000 11 -25.0312 2.00000 12 -24.9525 2.00000 13 -24.5664 2.00000 14 -24.5573 2.00000 15 -24.3771 2.00000 16 -24.3764 2.00000 17 -24.2348 2.00000 18 -24.2272 2.00000 19 -24.0601 2.00000 20 -24.0260 2.00000 21 -23.9355 2.00000 22 -23.8799 2.00000 23 -23.3180 2.00000 24 -23.3155 2.00000 25 -23.1152 2.00000 26 -23.1041 2.00000 27 -22.1746 2.00000 28 -22.1743 2.00000 29 -21.8459 2.00000 30 -21.8357 2.00000 31 -21.5235 2.00000 32 -21.4866 2.00000 33 -21.2142 2.00000 34 -21.1573 2.00000 35 -20.2976 2.00000 36 -20.2726 2.00000 37 -20.2446 2.00000 38 -20.2374 2.00000 39 -20.0484 2.00000 40 -19.9996 2.00000 41 -14.6137 2.00000 42 -14.5689 2.00000 43 -14.2706 2.00000 44 -14.2598 2.00000 45 -13.6067 2.00000 46 -13.4605 2.00000 47 -13.3136 2.00000 48 -13.3005 2.00000 49 -13.0901 2.00000 50 -13.0677 2.00000 51 -12.9065 2.00000 52 -12.8375 2.00000 53 -12.5765 2.00000 54 -12.3980 2.00000 55 -11.7418 2.00000 56 -11.6415 2.00000 57 -11.5398 2.00000 58 -11.5286 2.00000 59 -11.3351 2.00000 60 -11.2281 2.00000 61 -11.1710 2.00000 62 -11.0616 2.00000 63 -10.9860 2.00000 64 -10.9373 2.00000 65 -10.7872 2.00000 66 -10.7344 2.00000 67 -10.7310 2.00000 68 -10.6387 2.00000 69 -10.5131 2.00000 70 -10.4726 2.00000 71 -10.1049 2.00000 72 -10.0544 2.00000 73 -9.9773 2.00000 74 -9.9658 2.00000 75 -9.9464 2.00000 76 -9.9304 2.00000 77 -9.8471 2.00000 78 -9.7703 2.00000 79 -9.7024 2.00000 80 -9.6130 2.00000 81 -9.6116 2.00000 82 -9.5355 2.00000 83 -9.4543 2.00000 84 -9.4057 2.00000 85 -9.0346 2.00000 86 -9.0108 2.00000 87 -8.6655 2.00000 88 -8.5502 2.00000 89 -8.4649 2.00000 90 -8.4599 2.00000 91 -8.4080 2.00000 92 -8.3161 2.00000 93 -8.2049 2.00000 94 -8.1491 2.00000 95 -8.1447 2.00000 96 -8.0355 2.00000 97 -8.0040 2.00000 98 -7.9811 2.00000 99 -7.9620 2.00000 100 -7.9566 2.00000 101 -7.8524 2.00000 102 -7.8192 2.00000 103 -7.7275 2.00000 104 -7.7245 2.00000 105 -7.6925 2.00000 106 -7.6521 2.00000 107 -7.5994 2.00000 108 -7.5517 2.00000 109 -7.5217 2.00000 110 -7.5089 2.00000 111 -7.4983 2.00000 112 -7.4691 2.00000 113 -7.4138 2.00000 114 -7.3364 2.00000 115 -7.1264 2.00000 116 -7.0424 2.00000 117 -6.8747 2.00000 118 -6.7521 2.00000 119 -6.6830 2.00000 120 -6.6624 2.00000 121 -6.6266 2.00000 122 -6.5547 2.00000 123 -6.4389 2.00000 124 -6.2664 2.00000 125 -6.2067 2.00000 126 -6.1946 2.00000 127 -6.1437 2.00000 128 -6.1418 2.00000 129 -5.9641 2.00000 130 -5.9597 2.00000 131 -5.9266 2.00000 132 -5.9093 2.00000 133 -5.4412 2.00000 134 -5.3242 2.00000 135 -5.2186 2.00000 136 -5.1784 2.00000 137 -4.9811 2.00000 138 -4.9664 2.00000 139 -4.8470 2.00000 140 -4.8092 2.00000 141 -4.5138 2.00000 142 -4.4337 2.00000 143 -4.3466 2.00000 144 -4.2806 2.00000 145 -4.2148 2.00000 146 -4.1871 2.00000 147 -3.9055 2.00000 148 -3.8883 2.00000 149 -3.7644 2.00000 150 -3.7034 2.00000 151 -3.6810 2.00000 152 -3.6519 2.00000 153 -3.4195 2.00000 154 -3.3962 2.00000 155 -2.4314 2.00000 156 -2.3711 2.00000 157 -2.1683 2.00000 158 -2.1106 2.00000 159 -1.8773 1.97274 160 -1.8706 1.95647 161 -1.1316 0.00000 162 -1.0609 0.00000 163 -0.1058 0.00000 164 0.0592 0.00000 165 0.7772 0.00000 166 0.9953 0.00000 167 1.3642 0.00000 168 1.5825 0.00000 169 1.8062 0.00000 170 1.8896 0.00000 171 2.0278 0.00000 172 2.0777 0.00000 173 2.5124 0.00000 174 2.5285 0.00000 175 2.6014 0.00000 176 2.7484 0.00000 177 2.8072 0.00000 178 2.8422 0.00000 179 3.0107 0.00000 180 3.0537 0.00000 181 3.1916 0.00000 182 3.2316 0.00000 183 3.2705 0.00000 184 3.3240 0.00000 185 3.3867 0.00000 186 3.3899 0.00000 187 3.5980 0.00000 188 3.6076 0.00000 189 3.6954 0.00000 190 3.7319 0.00000 191 3.8380 0.00000 192 3.8427 0.00000 193 4.0916 0.00000 194 4.1886 0.00000 195 4.2995 0.00000 196 4.3159 0.00000 197 4.4295 0.00000 198 4.4828 0.00000 199 4.5671 0.00000 200 4.5996 0.00000 201 4.7165 0.00000 202 4.8262 0.00000 203 4.8498 0.00000 204 4.9495 0.00000 205 4.9773 0.00000 206 4.9821 0.00000 207 5.0348 0.00000 208 5.1530 0.00000 209 5.2581 0.00000 210 5.3089 0.00000 211 5.3942 0.00000 212 5.4006 0.00000 213 5.4983 0.00000 214 5.5138 0.00000 215 5.5695 0.00000 216 5.6249 0.00000 217 5.6711 0.00000 218 5.6939 0.00000 219 5.7715 0.00000 220 5.8265 0.00000 221 5.8491 0.00000 222 5.9117 0.00000 223 5.9714 0.00000 224 5.9799 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.006 -0.042 0.025 -0.001 0.005 -0.004 0.008 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.042 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.025 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.000 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.000 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.26233 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78937.09692 79152.07786-85694.18706 -321.20091 515.67724 136.06808 Hartree 83729.54125 83993.69916-78049.53563 -129.54889 242.01198 104.67789 E(xc) -1470.21216 -1470.33302 -1473.23143 -0.94822 1.47353 0.24815 Local ************************159393.06794 403.13810 -691.79317 -241.79924 n-local -843.94021 -837.06196 -853.76546 -2.53873 1.79114 0.70155 augment 206.51455 210.32206 219.08805 3.07232 -4.35713 0.18084 Kinetic 6060.16632 6100.95611 6249.17670 48.09972 -64.60109 -0.27461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71323 -6.69393 -5.86369 0.03310 0.12676 -0.06581 ------------------------------------------------------------------------------------- Total 3.34716 -2.19632 -2.51193 0.10649 0.32927 -0.26314 in kB 2.88928 -1.89587 -2.16831 0.09192 0.28423 -0.22715 external pressure = -0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 -.370E+00 0.148E+03 -.296E+01 0.627E+00 -.149E+03 -.879E+00 -.261E+00 0.141E+01 0.219E-03 0.447E-03 0.146E-02 0.377E+01 -.369E+00 0.148E+03 -.296E+01 0.627E+00 -.149E+03 -.879E+00 -.261E+00 0.141E+01 0.398E-03 -.482E-03 0.142E-02 0.227E+01 -.229E+01 -.278E+03 -.253E+01 0.172E+01 0.277E+03 0.285E+00 0.567E+00 0.126E+01 -.723E-04 0.200E-04 0.143E-02 0.227E+01 -.229E+01 -.278E+03 -.253E+01 0.172E+01 0.277E+03 0.285E+00 0.567E+00 0.126E+01 -.707E-04 0.747E-06 0.142E-02 -.623E+01 -.112E+02 -.289E+03 0.489E+01 0.127E+02 0.284E+03 0.133E+01 -.153E+01 0.545E+01 -.733E-04 -.141E-03 0.116E-01 0.531E+01 0.434E+01 0.993E+03 -.672E+01 -.693E+01 -.100E+04 0.143E+01 0.261E+01 0.629E+01 -.247E-04 -.612E-03 -.388E-02 -.623E+01 -.112E+02 -.289E+03 0.489E+01 0.127E+02 0.284E+03 0.133E+01 -.153E+01 0.545E+01 -.101E-03 -.299E-03 0.114E-01 0.531E+01 0.434E+01 0.993E+03 -.672E+01 -.693E+01 -.100E+04 0.143E+01 0.261E+01 0.629E+01 -.492E-03 -.377E-03 0.247E-02 -.186E+03 0.104E+03 -.196E+03 0.222E+03 -.125E+03 0.187E+03 -.353E+02 0.207E+02 0.900E+01 0.654E-03 0.173E-02 0.114E-01 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.325E+02 -.280E+02 0.162E+02 -.178E-02 -.377E-03 -.328E-02 -.186E+03 0.104E+03 -.196E+03 0.222E+03 -.125E+03 0.187E+03 -.353E+02 0.207E+02 0.900E+01 0.637E-03 0.177E-02 0.116E-01 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.325E+02 -.280E+02 0.162E+02 0.179E-02 -.626E-02 -.366E-02 -.327E+02 -.990E+02 -.836E+03 0.364E+02 0.112E+03 0.868E+03 -.373E+01 -.125E+02 -.316E+02 0.155E-02 0.420E-04 0.107E-01 -.701E+01 0.227E+03 0.127E+04 0.829E+01 -.267E+03 -.130E+04 -.129E+01 0.404E+02 0.354E+02 0.350E-03 0.174E-02 -.310E-03 -.327E+02 -.990E+02 -.836E+03 0.364E+02 0.112E+03 0.868E+03 -.373E+01 -.125E+02 -.316E+02 0.155E-02 -.485E-04 0.106E-01 -.701E+01 0.227E+03 0.127E+04 0.829E+01 -.267E+03 -.130E+04 -.129E+01 0.404E+02 0.354E+02 0.375E-03 -.428E-02 -.258E-02 0.790E+01 -.188E+03 0.715E+02 -.998E+01 0.225E+03 -.105E+03 0.208E+01 -.374E+02 0.340E+02 -.592E-03 0.504E-02 0.118E-01 0.562E+02 0.105E+03 0.492E+03 -.614E+02 -.119E+03 -.462E+03 0.510E+01 0.135E+02 -.297E+02 0.637E-05 0.166E-02 0.585E-04 0.790E+01 -.188E+03 0.715E+02 -.998E+01 0.225E+03 -.105E+03 0.208E+01 -.374E+02 0.340E+02 -.666E-03 0.459E-02 0.117E-01 0.562E+02 0.105E+03 0.492E+03 -.614E+02 -.119E+03 -.462E+03 0.510E+01 0.135E+02 -.297E+02 -.107E-02 -.164E-02 0.676E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.532E+01 0.531E-03 0.148E-02 0.135E-01 -.240E+03 -.975E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 -.423E-02 -.344E-02 -.284E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.532E+01 0.493E-03 0.146E-02 0.133E-01 -.240E+03 -.975E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 -.114E-03 0.445E-03 -.142E-02 -.162E+02 -.234E+02 0.221E+03 0.694E+01 0.250E+02 -.260E+03 0.928E+01 -.159E+01 0.385E+02 0.703E-03 -.252E-02 0.106E-01 0.213E+02 0.359E+02 0.587E+03 -.137E+02 -.469E+02 -.560E+03 -.762E+01 0.110E+02 -.266E+02 -.535E-03 0.366E-03 0.206E-03 -.162E+02 -.234E+02 0.221E+03 0.694E+01 0.250E+02 -.260E+03 0.928E+01 -.159E+01 0.385E+02 0.488E-03 -.344E-02 0.111E-01 0.213E+02 0.359E+02 0.587E+03 -.137E+02 -.469E+02 -.560E+03 -.762E+01 0.110E+02 -.266E+02 0.183E-02 -.434E-02 -.539E-03 -.345E+02 0.294E+02 0.693E+02 0.720E+02 -.382E+02 -.499E+02 -.375E+02 0.884E+01 -.195E+02 -.355E-02 0.673E-02 0.656E-02 0.521E+02 -.560E+02 0.770E+03 -.772E+02 0.662E+02 -.761E+03 0.251E+02 -.102E+02 -.829E+01 -.221E-02 -.573E-02 0.392E-02 -.345E+02 0.294E+02 0.693E+02 0.720E+02 -.382E+02 -.499E+02 -.375E+02 0.884E+01 -.195E+02 -.380E-02 0.769E-02 0.620E-02 0.521E+02 -.560E+02 0.770E+03 -.772E+02 0.662E+02 -.761E+03 0.251E+02 -.102E+02 -.829E+01 -.257E-03 0.645E-03 0.353E-02 0.501E+02 -.264E+02 0.184E+03 -.712E+02 0.404E+02 -.155E+03 0.210E+02 -.141E+02 -.286E+02 -.362E-03 -.246E-02 0.916E-02 -.548E+02 -.810E+01 0.508E+03 0.402E+02 -.666E+01 -.483E+03 0.147E+02 0.147E+02 -.250E+02 -.159E-03 0.327E-03 0.882E-03 0.501E+02 -.264E+02 0.184E+03 -.712E+02 0.404E+02 -.155E+03 0.210E+02 -.141E+02 -.286E+02 -.328E-03 -.325E-02 0.682E-02 -.548E+02 -.810E+01 0.508E+03 0.402E+02 -.666E+01 -.483E+03 0.147E+02 0.147E+02 -.250E+02 0.151E-02 0.378E-04 0.364E-02 0.699E+01 -.171E+01 -.749E+03 -.240E+02 0.321E+01 0.776E+03 0.170E+02 -.147E+01 -.273E+02 0.360E-02 -.396E-03 0.622E-02 0.133E+02 0.627E+01 -.108E+04 -.302E+02 0.128E+02 0.111E+04 0.169E+02 -.191E+02 -.276E+02 0.583E-03 -.405E-02 0.311E-02 0.699E+01 -.171E+01 -.749E+03 -.240E+02 0.321E+01 0.776E+03 0.170E+02 -.147E+01 -.273E+02 0.358E-02 -.466E-03 0.627E-02 0.133E+02 0.627E+01 -.108E+04 -.302E+02 0.128E+02 0.111E+04 0.169E+02 -.191E+02 -.276E+02 0.579E-03 -.407E-02 0.308E-02 0.548E+01 0.975E+00 -.807E+03 0.865E+01 0.136E+01 0.834E+03 -.142E+02 -.231E+01 -.277E+02 0.378E-02 0.217E-02 0.630E-02 -.307E+02 0.187E+02 -.106E+04 0.672E+02 -.112E+02 0.107E+04 -.365E+02 -.748E+01 -.112E+02 -.334E-02 0.491E-02 0.196E-02 0.548E+01 0.974E+00 -.807E+03 0.865E+01 0.136E+01 0.834E+03 -.142E+02 -.231E+01 -.277E+02 0.377E-02 0.224E-02 0.626E-02 -.307E+02 0.187E+02 -.106E+04 0.672E+02 -.112E+02 0.107E+04 -.365E+02 -.748E+01 -.112E+02 -.335E-02 0.492E-02 0.199E-02 -.190E+02 -.441E+02 -.109E+04 0.370E+02 0.545E+02 0.105E+04 -.181E+02 -.104E+02 0.365E+02 0.205E-02 -.275E-03 -.158E-02 0.656E+01 -.745E+01 -.420E+03 -.525E+01 0.196E+02 0.445E+03 -.130E+01 -.121E+02 -.256E+02 0.300E-02 -.108E-02 0.750E-02 -.190E+02 -.441E+02 -.109E+04 0.370E+02 0.545E+02 0.105E+04 -.181E+02 -.104E+02 0.365E+02 0.205E-02 -.256E-03 -.159E-02 0.656E+01 -.745E+01 -.420E+03 -.525E+01 0.196E+02 0.445E+03 -.130E+01 -.121E+02 -.256E+02 0.299E-02 -.968E-03 0.765E-02 0.139E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.235E+01 -.540E+01 -.581E+01 0.123E-03 -.142E-04 0.178E-02 0.227E+01 0.154E+02 0.174E+03 -.447E+00 -.185E+02 -.179E+03 -.183E+01 0.301E+01 0.485E+01 -.446E-03 0.585E-03 0.289E-03 0.139E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.235E+01 -.540E+01 -.581E+01 0.109E-03 -.751E-04 0.186E-02 0.227E+01 0.154E+02 0.174E+03 -.447E+00 -.185E+02 -.179E+03 -.183E+01 0.301E+01 0.485E+01 0.460E-03 -.638E-03 -.351E-03 -.459E+02 0.342E+02 -.124E+01 0.516E+02 -.391E+02 0.448E+01 -.568E+01 0.499E+01 -.322E+01 0.125E-03 0.306E-04 0.162E-02 0.384E+02 -.224E+02 0.129E+03 -.434E+02 0.274E+02 -.131E+03 0.503E+01 -.501E+01 0.189E+01 -.493E-03 0.795E-03 -.118E-03 -.459E+02 0.342E+02 -.124E+01 0.516E+02 -.391E+02 0.448E+01 -.568E+01 0.499E+01 -.322E+01 0.874E-04 -.116E-03 0.165E-02 0.384E+02 -.224E+02 0.129E+03 -.434E+02 0.274E+02 -.131E+03 0.503E+01 -.501E+01 0.189E+01 -.204E-03 -.152E-03 0.409E-03 0.514E+02 0.514E+02 0.541E+02 -.570E+02 -.568E+02 -.570E+02 0.559E+01 0.539E+01 0.296E+01 -.466E-03 -.110E-03 0.127E-02 -.367E+02 -.217E+02 0.115E+03 0.430E+02 0.253E+02 -.114E+03 -.630E+01 -.360E+01 -.622E+00 -.181E-03 -.413E-03 0.547E-03 0.514E+02 0.514E+02 0.541E+02 -.570E+02 -.568E+02 -.570E+02 0.559E+01 0.539E+01 0.296E+01 -.507E-03 0.954E-04 0.125E-02 -.367E+02 -.217E+02 0.115E+03 0.430E+02 0.253E+02 -.114E+03 -.630E+01 -.360E+01 -.622E+00 0.369E-03 0.476E-03 0.197E-04 0.343E+02 -.608E+02 0.207E+02 -.378E+02 0.681E+02 -.212E+02 0.346E+01 -.736E+01 0.530E+00 -.996E-04 0.911E-04 0.159E-02 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.834E+00 0.582E+01 0.457E+01 -.328E-03 -.583E-03 -.889E-04 0.343E+02 -.608E+02 0.207E+02 -.378E+02 0.681E+02 -.212E+02 0.346E+01 -.736E+01 0.530E+00 -.135E-03 0.207E-03 0.143E-02 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.834E+00 0.582E+01 0.457E+01 0.193E-03 0.111E-02 0.168E-05 -.681E+02 -.966E+01 0.658E+02 0.758E+02 0.982E+01 -.680E+02 -.759E+01 -.154E+00 0.229E+01 -.134E-03 -.508E-05 0.135E-02 -.163E+01 -.259E+01 0.159E+03 -.137E+01 0.311E+01 -.163E+03 0.302E+01 -.495E+00 0.458E+01 -.347E-03 -.127E-04 -.341E-03 -.681E+02 -.966E+01 0.658E+02 0.758E+02 0.982E+01 -.680E+02 -.759E+01 -.154E+00 0.229E+01 -.227E-03 -.180E-03 0.900E-03 -.163E+01 -.259E+01 0.159E+03 -.137E+01 0.311E+01 -.163E+03 0.302E+01 -.495E+00 0.458E+01 0.504E-03 -.501E-04 0.670E-03 0.301E+02 0.316E+02 0.829E+02 -.325E+02 -.359E+02 -.868E+02 0.234E+01 0.427E+01 0.397E+01 0.113E-03 -.590E-04 0.134E-02 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 0.111E-03 -.308E-04 0.249E-03 0.301E+02 0.316E+02 0.829E+02 -.325E+02 -.359E+02 -.868E+02 0.234E+01 0.427E+01 0.397E+01 0.180E-03 -.426E-04 0.677E-03 -.607E+02 -.376E+02 0.109E+03 0.675E+02 0.418E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 0.164E-03 0.131E-03 0.560E-03 0.517E+01 -.165E+02 -.445E+02 -.647E+01 0.204E+02 0.391E+02 0.133E+01 -.394E+01 0.531E+01 0.222E-04 0.855E-04 0.132E-02 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.691E+00 0.751E+01 0.195E+01 0.102E-03 0.295E-04 0.531E-03 0.517E+01 -.165E+02 -.445E+02 -.647E+01 0.204E+02 0.391E+02 0.133E+01 -.394E+01 0.531E+01 0.207E-04 0.724E-04 0.134E-02 0.153E+02 0.670E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.691E+00 0.751E+01 0.195E+01 0.101E-03 0.313E-04 0.524E-03 -.495E+02 0.142E+02 -.983E+02 0.556E+02 -.181E+02 0.967E+02 -.610E+01 0.385E+01 0.161E+01 0.123E-03 -.553E-04 0.119E-02 -.478E+02 -.156E+02 -.141E+03 0.537E+02 0.178E+02 0.137E+03 -.578E+01 -.214E+01 0.366E+01 0.823E-04 -.155E-03 0.587E-03 -.495E+02 0.142E+02 -.983E+02 0.556E+02 -.181E+02 0.967E+02 -.610E+01 0.385E+01 0.161E+01 0.121E-03 -.709E-04 0.119E-02 -.478E+02 -.156E+02 -.141E+03 0.537E+02 0.178E+02 0.137E+03 -.578E+01 -.214E+01 0.366E+01 0.800E-04 -.161E-03 0.582E-03 0.416E+02 0.184E+02 -.111E+03 -.471E+02 -.223E+02 0.109E+03 0.552E+01 0.394E+01 0.151E+01 -.616E-04 -.556E-05 0.119E-02 0.726E+02 -.289E+02 -.205E+03 -.801E+02 0.320E+02 0.207E+03 0.745E+01 -.309E+01 -.221E+01 0.310E-03 0.609E-04 -.271E-04 0.416E+02 0.184E+02 -.111E+03 -.471E+02 -.223E+02 0.109E+03 0.552E+01 0.394E+01 0.151E+01 -.633E-04 0.811E-05 0.118E-02 0.726E+02 -.289E+02 -.205E+03 -.801E+02 0.320E+02 0.207E+03 0.745E+01 -.309E+01 -.221E+01 0.310E-03 0.625E-04 -.238E-04 -.364E+01 -.172E+02 -.510E+02 0.473E+01 0.212E+02 0.455E+02 -.112E+01 -.404E+01 0.541E+01 0.337E-04 -.350E-04 0.173E-02 0.439E+01 0.497E+02 -.131E+03 -.594E+01 -.557E+02 0.127E+03 0.155E+01 0.598E+01 0.387E+01 -.117E-03 0.320E-04 0.354E-03 -.364E+01 -.172E+02 -.510E+02 0.473E+01 0.212E+02 0.455E+02 -.112E+01 -.404E+01 0.541E+01 0.313E-04 -.214E-04 0.171E-02 0.439E+01 0.497E+02 -.131E+03 -.594E+01 -.557E+02 0.127E+03 0.155E+01 0.598E+01 0.387E+01 -.118E-03 0.317E-04 0.363E-03 0.649E+02 -.431E+02 -.220E+03 -.713E+02 0.473E+02 0.224E+03 0.643E+01 -.414E+01 -.348E+01 0.617E-04 -.863E-04 -.533E-03 0.385E+02 0.638E+01 -.641E+01 -.451E+02 -.750E+01 0.212E+01 0.664E+01 0.111E+01 0.423E+01 0.105E-03 -.115E-03 0.167E-02 0.649E+02 -.431E+02 -.220E+03 -.713E+02 0.473E+02 0.224E+03 0.643E+01 -.414E+01 -.348E+01 0.616E-04 -.847E-04 -.533E-03 0.385E+02 0.638E+01 -.641E+01 -.451E+02 -.750E+01 0.212E+01 0.664E+01 0.111E+01 0.423E+01 0.991E-04 -.907E-04 0.170E-02 -.312E+02 0.517E+02 -.240E+03 0.344E+02 -.573E+02 0.245E+03 -.310E+01 0.568E+01 -.535E+01 0.180E-04 0.119E-03 -.838E-03 -.317E+02 0.219E+02 -.101E+02 0.380E+02 -.245E+02 0.631E+01 -.624E+01 0.264E+01 0.379E+01 -.888E-04 0.310E-04 0.185E-02 -.312E+02 0.517E+02 -.240E+03 0.344E+02 -.573E+02 0.245E+03 -.310E+01 0.568E+01 -.535E+01 0.180E-04 0.117E-03 -.838E-03 -.317E+02 0.219E+02 -.101E+02 0.380E+02 -.245E+02 0.631E+01 -.624E+01 0.264E+01 0.379E+01 -.884E-04 0.118E-04 0.181E-02 ----------------------------------------------------------------------------------------------- 0.233E+02 0.527E+02 0.109E+03 -.142E-12 -.227E-12 0.332E-12 -.233E+02 -.527E+02 -.109E+03 0.120E-01 0.439E-04 0.261E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15596 -0.10279 15.12287 -0.046952 -0.000095 0.031213 3.44928 4.84750 15.12287 -0.046952 -0.000095 0.031213 6.93014 9.12113 21.18796 0.017138 -0.013837 0.032355 3.32491 4.17084 21.18796 0.017138 -0.013837 0.032355 3.17336 8.15954 18.90901 0.006459 0.022018 -0.017788 3.82975 1.60300 12.61040 0.026522 0.026666 -0.011516 6.77859 3.20925 18.90901 0.006459 0.022018 -0.017788 0.22452 6.55330 12.61040 0.026522 0.026666 -0.011516 0.82205 2.41500 18.72953 0.022143 -0.015805 -0.019345 6.36302 7.54065 12.36206 0.019377 -0.024304 0.025618 4.42728 7.36530 18.72953 0.022143 -0.015805 -0.019345 2.75779 2.59035 12.36206 0.019377 -0.024304 0.025618 3.25003 8.79759 20.32662 0.006099 0.011016 0.001115 3.86342 0.49890 11.68456 -0.009780 -0.018214 0.010560 6.85527 3.84729 20.32662 0.006099 0.011016 0.001115 0.25818 5.44920 11.68456 -0.009780 -0.018214 0.010560 3.04911 9.22207 17.93791 0.001920 -0.041669 0.031329 3.60205 1.02083 14.05851 -0.008600 0.004937 -0.019108 6.65434 4.27178 17.93791 0.001920 -0.041669 0.031329 -0.00319 5.97113 14.05851 -0.008600 0.004937 -0.019108 2.02444 7.21805 18.92354 -0.005339 0.020391 -0.012097 5.15797 2.32583 12.69897 -0.006231 0.011637 0.001728 5.62968 2.26775 18.92354 -0.005339 0.020391 -0.012097 1.55273 7.27613 12.69897 -0.006231 0.011637 0.001728 1.24582 0.73984 16.44278 -0.015689 -0.002729 -0.013352 5.38639 8.87428 14.29188 0.014084 0.026718 0.014498 4.85105 5.69013 16.44278 -0.015689 -0.002729 -0.013352 1.78115 3.92398 14.29188 0.014084 0.026718 0.014498 2.00708 5.06153 16.77844 -0.030900 0.021046 -0.020537 4.86362 4.72497 13.76159 0.010351 -0.007790 -0.015488 5.61231 0.11123 16.77844 -0.030900 0.021046 -0.020537 1.25838 9.67526 13.76159 0.010351 -0.007790 -0.015488 0.52233 7.80060 15.84729 -0.026270 -0.026856 0.003482 6.62788 1.92822 14.71162 -0.002831 -0.016896 0.029110 4.12757 2.85030 15.84729 -0.026270 -0.026856 0.003482 3.02265 6.87852 14.71162 -0.002831 -0.016896 0.029110 1.19430 0.63049 20.58571 -0.004688 0.003396 -0.010377 1.31099 7.93527 21.91743 -0.024253 -0.013620 0.014720 4.79953 5.58078 20.58571 -0.004688 0.003396 -0.010377 4.91623 2.98497 21.91743 -0.024253 -0.013620 0.014720 1.71746 5.41345 20.77738 -0.009145 0.013596 -0.001040 2.00241 2.76351 22.07154 -0.023272 -0.021488 -0.013214 5.32270 0.46316 20.77738 -0.009145 0.013596 -0.001040 5.60765 7.71380 22.07154 -0.023272 -0.021488 -0.013214 3.44471 5.07363 23.14447 -0.012944 -0.014290 0.013785 3.25375 3.25232 19.42346 0.005850 -0.003743 0.023227 7.04995 0.12333 23.14447 -0.012944 -0.014290 0.013785 6.85898 8.20262 19.42346 0.005850 -0.003743 0.023227 0.97880 1.36211 17.14476 -0.011545 0.002846 -0.020051 5.70793 8.35874 13.45287 0.000546 -0.021536 -0.019194 4.58404 6.31240 17.14476 -0.011545 0.002846 -0.020051 2.10269 3.40845 13.45287 0.000546 -0.021536 -0.019194 1.91610 0.15472 16.84869 0.010069 0.001621 0.008184 4.70734 9.56031 14.02344 -0.001115 -0.001921 0.000803 5.52134 5.10501 16.84869 0.010069 0.001621 0.008184 1.10210 4.61001 14.02344 -0.001115 -0.001921 0.000803 1.33497 4.44430 16.42788 -0.014907 0.002925 0.005405 5.73628 5.20633 13.84219 0.012952 0.026099 0.010423 4.94020 9.39460 16.42788 -0.014907 0.002925 0.005405 2.13105 0.25603 13.84219 0.012952 0.026099 0.010423 1.57257 5.93907 16.70405 0.023383 -0.013326 0.009066 4.99011 3.93870 13.15988 -0.021260 -0.033829 -0.014225 5.17781 0.98877 16.70405 0.023383 -0.013326 0.009066 1.38487 8.88899 13.15988 -0.021260 -0.033829 -0.014225 1.46619 7.81587 15.55810 0.045007 0.021146 -0.016993 6.05481 2.03730 13.84075 0.006578 0.008624 -0.033358 5.07143 2.86558 15.55810 0.045007 0.021146 -0.016993 2.44957 6.98759 13.84075 0.006578 0.008624 -0.033358 0.16296 7.09990 15.17998 -0.003577 -0.003044 0.011981 0.24122 2.43689 14.54161 0.006284 0.006187 -0.011643 3.76819 2.14961 15.17998 -0.003577 -0.003044 0.011981 3.84645 7.38719 14.54161 0.006284 0.006187 -0.011643 1.00225 1.22297 19.78190 0.021939 -0.001873 0.002534 1.23047 6.98277 21.65731 -0.006504 -0.002557 0.024333 4.60749 6.17326 19.78190 0.021939 -0.001873 0.002534 4.83570 2.03248 21.65731 -0.006504 -0.002557 0.024333 2.01644 0.10935 20.35706 0.014359 -0.011801 -0.008796 2.11753 8.22348 21.39072 0.020341 -0.016835 0.012773 5.62168 5.05964 20.35706 0.014359 -0.011801 -0.008796 5.72277 3.27319 21.39072 0.020341 -0.016835 0.012773 0.91688 4.84231 20.54391 0.005845 0.017220 0.012852 1.13085 3.11553 22.32044 -0.016260 0.042610 -0.015483 4.52212 -0.10798 20.54391 0.005845 0.017220 0.012852 4.73609 8.06583 22.32044 -0.016260 0.042610 -0.015483 1.87590 6.01253 19.97356 -0.005215 0.008361 -0.010570 1.76983 1.94808 21.53421 0.016232 -0.014687 0.030937 5.48114 1.06224 19.97356 -0.005215 0.008361 -0.010570 5.37507 6.89838 21.53421 0.016232 -0.014687 0.030937 2.69904 5.53289 23.56799 0.000141 0.003115 -0.019262 2.43519 3.10767 18.89338 -0.012561 0.002214 -0.025211 6.30428 0.58259 23.56799 0.000141 0.003115 -0.019262 6.04043 8.05797 18.89338 -0.012561 0.002214 -0.025211 0.17575 -0.52915 23.78530 0.006553 0.013343 -0.010391 0.44000 7.86246 18.93499 -0.000332 0.025010 -0.002989 3.78098 4.42115 23.78530 0.006553 0.013343 -0.010391 4.04523 2.91217 18.93499 -0.000332 0.025010 -0.002989 ----------------------------------------------------------------------------------- total drift: -0.000207 -0.005429 0.001202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6136796522 eV energy without entropy= -504.6031971110 energy(sigma->0) = -504.60843838 d Force = 0.6925503E-03[ 0.439E-03, 0.946E-03] d Energy = 0.6827164E-03 0.983E-05 d Force = 0.8605905E+00[ 0.871E+00, 0.850E+00] d Ewald = 0.8605909E+00-0.384E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8655305E-02 (-0.3700079E+00) number of electron 319.9999995 magnetization augmentation part 24.2898450 magnetization free energy = -0.499342697524E+03 energy without entropy= -0.499333741329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7737752E-02 (-0.7843478E-02) number of electron 319.9999995 magnetization augmentation part 24.2745769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8277 0.8277 free energy = -0.499350435277E+03 energy without entropy= -0.499336097729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1127422E-02 (-0.3703685E-03) number of electron 319.9999995 magnetization augmentation part 24.3037296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 1.0570 0.3573 free energy = -0.499351562698E+03 energy without entropy= -0.499348174277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2113961E-02 (-0.1485149E-03) number of electron 319.9999995 magnetization augmentation part 24.2884043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1119 2.0255 0.9640 0.3462 free energy = -0.499349448737E+03 energy without entropy= -0.499339571814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1863905E-03 (-0.1893460E-03) number of electron 319.9999995 magnetization augmentation part 24.2822272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 2.1312 0.9665 0.3986 0.3986 free energy = -0.499349635127E+03 energy without entropy= -0.499337362771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1630804E-03 (-0.2170369E-03) number of electron 319.9999995 magnetization augmentation part 24.2859631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 2.1549 0.9703 0.9703 0.3413 0.3103 free energy = -0.499349472047E+03 energy without entropy= -0.499338447542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2569509E-04 (-0.2508990E-04) number of electron 319.9999995 magnetization augmentation part 24.2895867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 2.3384 1.2302 1.2302 0.7629 0.3619 0.3031 free energy = -0.499349446352E+03 energy without entropy= -0.499339891077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1391800E-04 (-0.3152445E-05) number of electron 319.9999995 magnetization augmentation part 24.2866375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 2.3895 1.3524 1.3524 0.8855 0.6573 0.3678 0.3020 free energy = -0.499349432434E+03 energy without entropy= -0.499338697701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4321428E-05 (-0.5365136E-06) number of electron 319.9999995 magnetization augmentation part 24.2866375 magnetization free energy = -0.499349428113E+03 energy without entropy= -0.499339109025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5445 2 -41.5445 3 -44.5531 4 -44.5531 5 -99.9019 6 -95.9750 7 -99.9019 8 -95.9747 9 -79.6949 10 -75.6582 11 -79.6949 12 -75.6579 13 -79.9200 14 -75.2711 15 -79.9200 16 -75.2716 17 -79.2166 18 -76.1193 19 -79.2166 20 -76.1194 21 -79.5878 22 -75.9018 23 -79.5878 24 -75.9021 25 -78.3637 26 -77.0366 27 -78.3637 28 -77.0367 29 -78.5534 30 -76.5589 31 -78.5534 32 -76.5589 33 -77.5103 34 -77.3184 35 -77.5103 36 -77.3183 37 -80.6383 38 -80.5975 39 -80.6383 40 -80.5975 41 -80.5046 42 -80.8394 43 -80.5046 44 -80.8394 45 -81.7148 46 -79.8380 47 -81.7149 48 -79.8380 49 -42.2943 50 -39.4850 51 -42.2943 52 -39.4850 53 -42.1189 54 -40.2521 55 -42.1189 56 -40.2521 57 -42.3305 58 -39.7955 59 -42.3305 60 -39.7955 61 -42.2053 62 -39.7349 63 -42.2054 64 -39.7349 65 -41.2697 66 -39.6104 67 -41.2698 68 -39.6104 69 -40.1111 70 -41.0619 71 -40.1111 72 -41.0619 73 -43.4497 74 -44.1367 75 -43.4497 76 -44.1367 77 -43.9234 78 -43.8101 79 -43.9234 80 -43.8101 81 -43.5532 82 -44.9279 83 -43.5532 84 -44.9279 85 -43.4193 86 -43.8707 87 -43.4193 88 -43.8706 89 -45.5838 90 -43.2275 91 -45.5838 92 -43.2275 93 -45.4748 94 -43.1318 95 -45.4748 96 -43.1318 E-fermi : -1.7992 XC(G=0): -4.3038 alpha+bet : -3.1374 Fermi energy: -1.7992415038 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3453 2.00000 2 -28.3275 2.00000 3 -26.3994 2.00000 4 -26.3918 2.00000 5 -25.6641 2.00000 6 -25.6228 2.00000 7 -25.4018 2.00000 8 -25.3750 2.00000 9 -25.2774 2.00000 10 -25.1141 2.00000 11 -24.9591 2.00000 12 -24.9503 2.00000 13 -24.5130 2.00000 14 -24.5126 2.00000 15 -24.3902 2.00000 16 -24.3694 2.00000 17 -24.1904 2.00000 18 -24.1699 2.00000 19 -24.1572 2.00000 20 -24.1568 2.00000 21 -23.9921 2.00000 22 -23.8800 2.00000 23 -23.3082 2.00000 24 -23.2928 2.00000 25 -23.1115 2.00000 26 -23.1004 2.00000 27 -22.1730 2.00000 28 -22.1704 2.00000 29 -21.8043 2.00000 30 -21.8013 2.00000 31 -21.5652 2.00000 32 -21.4810 2.00000 33 -21.2428 2.00000 34 -21.1495 2.00000 35 -20.3206 2.00000 36 -20.2804 2.00000 37 -20.2427 2.00000 38 -20.2102 2.00000 39 -20.0597 2.00000 40 -19.9769 2.00000 41 -14.6878 2.00000 42 -14.2784 2.00000 43 -14.2522 2.00000 44 -14.2451 2.00000 45 -13.7060 2.00000 46 -13.5590 2.00000 47 -13.2654 2.00000 48 -13.2285 2.00000 49 -13.1722 2.00000 50 -12.8704 2.00000 51 -12.8388 2.00000 52 -12.7140 2.00000 53 -12.6278 2.00000 54 -12.5385 2.00000 55 -11.9161 2.00000 56 -11.7465 2.00000 57 -11.5713 2.00000 58 -11.4683 2.00000 59 -11.4340 2.00000 60 -11.3309 2.00000 61 -11.2648 2.00000 62 -11.0864 2.00000 63 -11.0059 2.00000 64 -10.9942 2.00000 65 -10.8018 2.00000 66 -10.7966 2.00000 67 -10.6073 2.00000 68 -10.6015 2.00000 69 -10.4665 2.00000 70 -10.3779 2.00000 71 -10.2648 2.00000 72 -10.1052 2.00000 73 -10.0010 2.00000 74 -10.0000 2.00000 75 -9.9308 2.00000 76 -9.9297 2.00000 77 -9.9011 2.00000 78 -9.7384 2.00000 79 -9.6537 2.00000 80 -9.6249 2.00000 81 -9.6121 2.00000 82 -9.5084 2.00000 83 -9.4843 2.00000 84 -9.3949 2.00000 85 -9.1455 2.00000 86 -8.7297 2.00000 87 -8.6684 2.00000 88 -8.5379 2.00000 89 -8.4916 2.00000 90 -8.3852 2.00000 91 -8.3436 2.00000 92 -8.3044 2.00000 93 -8.2718 2.00000 94 -8.2205 2.00000 95 -8.1269 2.00000 96 -8.1161 2.00000 97 -8.0127 2.00000 98 -7.9852 2.00000 99 -7.9156 2.00000 100 -7.8438 2.00000 101 -7.8009 2.00000 102 -7.7759 2.00000 103 -7.7613 2.00000 104 -7.7239 2.00000 105 -7.6905 2.00000 106 -7.6766 2.00000 107 -7.6692 2.00000 108 -7.5879 2.00000 109 -7.5791 2.00000 110 -7.5397 2.00000 111 -7.5263 2.00000 112 -7.4352 2.00000 113 -7.4280 2.00000 114 -7.2290 2.00000 115 -7.0891 2.00000 116 -6.9321 2.00000 117 -6.7552 2.00000 118 -6.7550 2.00000 119 -6.7002 2.00000 120 -6.6741 2.00000 121 -6.6431 2.00000 122 -6.6334 2.00000 123 -6.5051 2.00000 124 -6.4201 2.00000 125 -6.2463 2.00000 126 -6.1403 2.00000 127 -6.0329 2.00000 128 -6.0172 2.00000 129 -5.9531 2.00000 130 -5.9506 2.00000 131 -5.8922 2.00000 132 -5.8287 2.00000 133 -5.3760 2.00000 134 -5.2992 2.00000 135 -5.2472 2.00000 136 -5.1927 2.00000 137 -5.0126 2.00000 138 -4.9557 2.00000 139 -4.8469 2.00000 140 -4.7136 2.00000 141 -4.5111 2.00000 142 -4.4342 2.00000 143 -4.3751 2.00000 144 -4.2691 2.00000 145 -4.2067 2.00000 146 -4.1262 2.00000 147 -3.8994 2.00000 148 -3.8773 2.00000 149 -3.7499 2.00000 150 -3.7484 2.00000 151 -3.6456 2.00000 152 -3.6344 2.00000 153 -3.4726 2.00000 154 -3.3879 2.00000 155 -2.4325 2.00000 156 -2.3650 2.00000 157 -2.1941 2.00000 158 -2.0987 2.00000 159 -1.8851 1.98481 160 -1.8540 1.87827 161 -1.7744 0.48195 162 -0.5640 0.00000 163 -0.0455 0.00000 164 -0.0130 0.00000 165 0.6381 0.00000 166 1.0298 0.00000 167 1.4704 0.00000 168 1.6064 0.00000 169 1.7708 0.00000 170 1.8771 0.00000 171 2.0383 0.00000 172 2.1711 0.00000 173 2.4489 0.00000 174 2.4703 0.00000 175 2.6723 0.00000 176 2.7060 0.00000 177 2.8209 0.00000 178 2.8981 0.00000 179 2.9475 0.00000 180 3.0599 0.00000 181 3.0647 0.00000 182 3.1669 0.00000 183 3.1820 0.00000 184 3.2598 0.00000 185 3.3359 0.00000 186 3.4724 0.00000 187 3.5310 0.00000 188 3.6330 0.00000 189 3.6909 0.00000 190 3.7954 0.00000 191 3.8306 0.00000 192 4.0116 0.00000 193 4.0198 0.00000 194 4.1545 0.00000 195 4.1685 0.00000 196 4.2392 0.00000 197 4.3260 0.00000 198 4.3617 0.00000 199 4.5199 0.00000 200 4.5775 0.00000 201 4.6389 0.00000 202 4.7093 0.00000 203 4.9328 0.00000 204 4.9511 0.00000 205 5.0110 0.00000 206 5.1202 0.00000 207 5.1326 0.00000 208 5.2383 0.00000 209 5.3155 0.00000 210 5.3488 0.00000 211 5.4069 0.00000 212 5.4483 0.00000 213 5.4657 0.00000 214 5.6156 0.00000 215 5.6339 0.00000 216 5.6717 0.00000 217 5.7165 0.00000 218 5.7242 0.00000 219 5.7876 0.00000 220 5.8771 0.00000 221 5.9276 0.00000 222 5.9354 0.00000 223 5.9875 0.00000 224 6.0448 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3385 2.00000 2 -28.3297 2.00000 3 -26.3973 2.00000 4 -26.3935 2.00000 5 -25.6544 2.00000 6 -25.6337 2.00000 7 -25.3977 2.00000 8 -25.3845 2.00000 9 -25.2380 2.00000 10 -25.1523 2.00000 11 -24.9722 2.00000 12 -24.9691 2.00000 13 -24.5726 2.00000 14 -24.5609 2.00000 15 -24.3842 2.00000 16 -24.3738 2.00000 17 -24.2249 2.00000 18 -24.2147 2.00000 19 -24.0677 2.00000 20 -24.0413 2.00000 21 -23.9530 2.00000 22 -23.8803 2.00000 23 -23.3077 2.00000 24 -23.3000 2.00000 25 -23.1071 2.00000 26 -23.1013 2.00000 27 -22.1697 2.00000 28 -22.1681 2.00000 29 -21.8295 2.00000 30 -21.8291 2.00000 31 -21.5233 2.00000 32 -21.4799 2.00000 33 -21.2140 2.00000 34 -21.1704 2.00000 35 -20.3030 2.00000 36 -20.2806 2.00000 37 -20.2514 2.00000 38 -20.2372 2.00000 39 -20.0319 2.00000 40 -19.9909 2.00000 41 -14.6710 2.00000 42 -14.4880 2.00000 43 -14.2642 2.00000 44 -14.2562 2.00000 45 -13.6991 2.00000 46 -13.6134 2.00000 47 -13.2773 2.00000 48 -13.2144 2.00000 49 -13.0291 2.00000 50 -13.0142 2.00000 51 -12.9454 2.00000 52 -12.8204 2.00000 53 -12.5548 2.00000 54 -12.3909 2.00000 55 -11.8669 2.00000 56 -11.8211 2.00000 57 -11.4856 2.00000 58 -11.4457 2.00000 59 -11.2691 2.00000 60 -11.2229 2.00000 61 -11.1686 2.00000 62 -11.0787 2.00000 63 -10.9686 2.00000 64 -10.9585 2.00000 65 -10.7896 2.00000 66 -10.7006 2.00000 67 -10.6934 2.00000 68 -10.6205 2.00000 69 -10.5102 2.00000 70 -10.4455 2.00000 71 -10.1829 2.00000 72 -10.0644 2.00000 73 -10.0319 2.00000 74 -9.9578 2.00000 75 -9.9266 2.00000 76 -9.9260 2.00000 77 -9.8417 2.00000 78 -9.8222 2.00000 79 -9.7104 2.00000 80 -9.6716 2.00000 81 -9.5699 2.00000 82 -9.4824 2.00000 83 -9.4672 2.00000 84 -9.3679 2.00000 85 -9.0986 2.00000 86 -8.8216 2.00000 87 -8.6946 2.00000 88 -8.5665 2.00000 89 -8.4926 2.00000 90 -8.4108 2.00000 91 -8.3541 2.00000 92 -8.3445 2.00000 93 -8.2087 2.00000 94 -8.1992 2.00000 95 -8.0887 2.00000 96 -8.0677 2.00000 97 -7.9882 2.00000 98 -7.9854 2.00000 99 -7.9766 2.00000 100 -7.9455 2.00000 101 -7.8814 2.00000 102 -7.8620 2.00000 103 -7.7840 2.00000 104 -7.7548 2.00000 105 -7.6879 2.00000 106 -7.6439 2.00000 107 -7.6347 2.00000 108 -7.5734 2.00000 109 -7.5594 2.00000 110 -7.5235 2.00000 111 -7.4968 2.00000 112 -7.4884 2.00000 113 -7.3878 2.00000 114 -7.3492 2.00000 115 -7.0044 2.00000 116 -6.9749 2.00000 117 -6.7607 2.00000 118 -6.7540 2.00000 119 -6.6913 2.00000 120 -6.6620 2.00000 121 -6.6565 2.00000 122 -6.6305 2.00000 123 -6.3807 2.00000 124 -6.3695 2.00000 125 -6.2246 2.00000 126 -6.1831 2.00000 127 -6.1561 2.00000 128 -6.0745 2.00000 129 -5.9570 2.00000 130 -5.9479 2.00000 131 -5.9267 2.00000 132 -5.9215 2.00000 133 -5.4040 2.00000 134 -5.3515 2.00000 135 -5.2289 2.00000 136 -5.1879 2.00000 137 -4.9899 2.00000 138 -4.9635 2.00000 139 -4.8353 2.00000 140 -4.7711 2.00000 141 -4.4887 2.00000 142 -4.4610 2.00000 143 -4.3144 2.00000 144 -4.2712 2.00000 145 -4.2152 2.00000 146 -4.1917 2.00000 147 -3.8999 2.00000 148 -3.8964 2.00000 149 -3.7390 2.00000 150 -3.7260 2.00000 151 -3.6536 2.00000 152 -3.6523 2.00000 153 -3.4408 2.00000 154 -3.3977 2.00000 155 -2.4057 2.00000 156 -2.3731 2.00000 157 -2.1666 2.00000 158 -2.1198 2.00000 159 -1.8838 1.98321 160 -1.8685 1.94978 161 -1.4308 0.00000 162 -0.6860 0.00000 163 0.0219 0.00000 164 0.2351 0.00000 165 0.4583 0.00000 166 0.9362 0.00000 167 1.1714 0.00000 168 1.5226 0.00000 169 1.6250 0.00000 170 1.8247 0.00000 171 2.1446 0.00000 172 2.3239 0.00000 173 2.4108 0.00000 174 2.5120 0.00000 175 2.6383 0.00000 176 2.7205 0.00000 177 2.7987 0.00000 178 2.9026 0.00000 179 3.0993 0.00000 180 3.1533 0.00000 181 3.2409 0.00000 182 3.2760 0.00000 183 3.3136 0.00000 184 3.3258 0.00000 185 3.3567 0.00000 186 3.4000 0.00000 187 3.5006 0.00000 188 3.6610 0.00000 189 3.7768 0.00000 190 3.8345 0.00000 191 3.8544 0.00000 192 3.9585 0.00000 193 4.0614 0.00000 194 4.1277 0.00000 195 4.1412 0.00000 196 4.3725 0.00000 197 4.4645 0.00000 198 4.5023 0.00000 199 4.5642 0.00000 200 4.6320 0.00000 201 4.7064 0.00000 202 4.7483 0.00000 203 4.8266 0.00000 204 4.8528 0.00000 205 4.8918 0.00000 206 5.0258 0.00000 207 5.0624 0.00000 208 5.1712 0.00000 209 5.1819 0.00000 210 5.3173 0.00000 211 5.4119 0.00000 212 5.4344 0.00000 213 5.4845 0.00000 214 5.5084 0.00000 215 5.5902 0.00000 216 5.6066 0.00000 217 5.6765 0.00000 218 5.8104 0.00000 219 5.8247 0.00000 220 5.8778 0.00000 221 5.9266 0.00000 222 5.9279 0.00000 223 6.0104 0.00000 224 6.0925 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3364 2.00000 2 -28.3364 2.00000 3 -26.3956 2.00000 4 -26.3956 2.00000 5 -25.6400 2.00000 6 -25.6400 2.00000 7 -25.4212 2.00000 8 -25.4212 2.00000 9 -25.1419 2.00000 10 -25.1419 2.00000 11 -24.9830 2.00000 12 -24.9830 2.00000 13 -24.5127 2.00000 14 -24.5127 2.00000 15 -24.3799 2.00000 16 -24.3798 2.00000 17 -24.1812 2.00000 18 -24.1812 2.00000 19 -24.1577 2.00000 20 -24.1577 2.00000 21 -23.9300 2.00000 22 -23.9300 2.00000 23 -23.3006 2.00000 24 -23.3006 2.00000 25 -23.1066 2.00000 26 -23.1066 2.00000 27 -22.1718 2.00000 28 -22.1718 2.00000 29 -21.8037 2.00000 30 -21.8037 2.00000 31 -21.5214 2.00000 32 -21.5214 2.00000 33 -21.1998 2.00000 34 -21.1998 2.00000 35 -20.2969 2.00000 36 -20.2969 2.00000 37 -20.2267 2.00000 38 -20.2267 2.00000 39 -20.0186 2.00000 40 -20.0186 2.00000 41 -14.5289 2.00000 42 -14.5289 2.00000 43 -14.2605 2.00000 44 -14.2605 2.00000 45 -13.4457 2.00000 46 -13.4457 2.00000 47 -13.3444 2.00000 48 -13.3444 2.00000 49 -13.0481 2.00000 50 -13.0481 2.00000 51 -12.7865 2.00000 52 -12.7865 2.00000 53 -12.6420 2.00000 54 -12.6420 2.00000 55 -11.7266 2.00000 56 -11.7266 2.00000 57 -11.5326 2.00000 58 -11.5326 2.00000 59 -11.3530 2.00000 60 -11.3530 2.00000 61 -11.2349 2.00000 62 -11.2349 2.00000 63 -10.9704 2.00000 64 -10.9703 2.00000 65 -10.7470 2.00000 66 -10.7470 2.00000 67 -10.6520 2.00000 68 -10.6520 2.00000 69 -10.5662 2.00000 70 -10.5662 2.00000 71 -10.1411 2.00000 72 -10.1411 2.00000 73 -9.9793 2.00000 74 -9.9793 2.00000 75 -9.9102 2.00000 76 -9.9102 2.00000 77 -9.7141 2.00000 78 -9.7141 2.00000 79 -9.6393 2.00000 80 -9.6393 2.00000 81 -9.6188 2.00000 82 -9.6188 2.00000 83 -9.4781 2.00000 84 -9.4781 2.00000 85 -8.9558 2.00000 86 -8.9557 2.00000 87 -8.5617 2.00000 88 -8.5617 2.00000 89 -8.4365 2.00000 90 -8.4365 2.00000 91 -8.3273 2.00000 92 -8.3273 2.00000 93 -8.2845 2.00000 94 -8.2845 2.00000 95 -8.0905 2.00000 96 -8.0905 2.00000 97 -7.9891 2.00000 98 -7.9891 2.00000 99 -7.8826 2.00000 100 -7.8826 2.00000 101 -7.8355 2.00000 102 -7.8355 2.00000 103 -7.6965 2.00000 104 -7.6965 2.00000 105 -7.6560 2.00000 106 -7.6560 2.00000 107 -7.5784 2.00000 108 -7.5784 2.00000 109 -7.5571 2.00000 110 -7.5571 2.00000 111 -7.5146 2.00000 112 -7.5146 2.00000 113 -7.3530 2.00000 114 -7.3530 2.00000 115 -7.0672 2.00000 116 -7.0672 2.00000 117 -6.8177 2.00000 118 -6.8177 2.00000 119 -6.6842 2.00000 120 -6.6842 2.00000 121 -6.6074 2.00000 122 -6.6073 2.00000 123 -6.4193 2.00000 124 -6.4193 2.00000 125 -6.1215 2.00000 126 -6.1215 2.00000 127 -6.0799 2.00000 128 -6.0799 2.00000 129 -5.9634 2.00000 130 -5.9634 2.00000 131 -5.8611 2.00000 132 -5.8611 2.00000 133 -5.3180 2.00000 134 -5.3180 2.00000 135 -5.2256 2.00000 136 -5.2256 2.00000 137 -4.9846 2.00000 138 -4.9845 2.00000 139 -4.7689 2.00000 140 -4.7689 2.00000 141 -4.4637 2.00000 142 -4.4637 2.00000 143 -4.3100 2.00000 144 -4.3100 2.00000 145 -4.2089 2.00000 146 -4.2089 2.00000 147 -3.8927 2.00000 148 -3.8927 2.00000 149 -3.7228 2.00000 150 -3.7228 2.00000 151 -3.6705 2.00000 152 -3.6705 2.00000 153 -3.4236 2.00000 154 -3.4236 2.00000 155 -2.3924 2.00000 156 -2.3923 2.00000 157 -2.1465 2.00000 158 -2.1464 2.00000 159 -1.8733 1.96382 160 -1.8732 1.96356 161 -1.3728 0.00000 162 -1.3728 0.00000 163 0.3031 0.00000 164 0.3031 0.00000 165 1.0960 0.00000 166 1.0960 0.00000 167 1.1630 0.00000 168 1.1630 0.00000 169 1.6863 0.00000 170 1.6863 0.00000 171 2.0027 0.00000 172 2.0027 0.00000 173 2.4542 0.00000 174 2.4543 0.00000 175 2.7312 0.00000 176 2.7312 0.00000 177 2.9302 0.00000 178 2.9302 0.00000 179 3.1030 0.00000 180 3.1030 0.00000 181 3.1940 0.00000 182 3.1940 0.00000 183 3.2653 0.00000 184 3.2653 0.00000 185 3.3700 0.00000 186 3.3700 0.00000 187 3.6116 0.00000 188 3.6116 0.00000 189 3.7189 0.00000 190 3.7192 0.00000 191 3.9648 0.00000 192 3.9648 0.00000 193 4.2287 0.00000 194 4.2288 0.00000 195 4.2955 0.00000 196 4.2956 0.00000 197 4.4213 0.00000 198 4.4213 0.00000 199 4.4864 0.00000 200 4.4865 0.00000 201 4.7136 0.00000 202 4.7137 0.00000 203 4.8165 0.00000 204 4.8166 0.00000 205 4.9550 0.00000 206 4.9550 0.00000 207 5.0573 0.00000 208 5.0573 0.00000 209 5.0977 0.00000 210 5.0977 0.00000 211 5.3312 0.00000 212 5.3312 0.00000 213 5.4522 0.00000 214 5.4523 0.00000 215 5.6241 0.00000 216 5.6241 0.00000 217 5.7083 0.00000 218 5.7083 0.00000 219 5.7429 0.00000 220 5.7429 0.00000 221 5.8871 0.00000 222 5.8871 0.00000 223 5.9211 0.00000 224 5.9212 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3350 2.00000 2 -28.3332 2.00000 3 -26.3958 2.00000 4 -26.3949 2.00000 5 -25.6495 2.00000 6 -25.6268 2.00000 7 -25.4300 2.00000 8 -25.4214 2.00000 9 -25.1474 2.00000 10 -25.1254 2.00000 11 -25.0365 2.00000 12 -24.9566 2.00000 13 -24.5799 2.00000 14 -24.5697 2.00000 15 -24.3794 2.00000 16 -24.3787 2.00000 17 -24.2232 2.00000 18 -24.2145 2.00000 19 -24.0690 2.00000 20 -24.0362 2.00000 21 -23.9424 2.00000 22 -23.8887 2.00000 23 -23.3051 2.00000 24 -23.3022 2.00000 25 -23.1100 2.00000 26 -23.0989 2.00000 27 -22.1691 2.00000 28 -22.1687 2.00000 29 -21.8364 2.00000 30 -21.8265 2.00000 31 -21.5139 2.00000 32 -21.4775 2.00000 33 -21.2231 2.00000 34 -21.1687 2.00000 35 -20.3042 2.00000 36 -20.2827 2.00000 37 -20.2485 2.00000 38 -20.2371 2.00000 39 -20.0351 2.00000 40 -19.9873 2.00000 41 -14.6197 2.00000 42 -14.5768 2.00000 43 -14.2661 2.00000 44 -14.2551 2.00000 45 -13.6127 2.00000 46 -13.4666 2.00000 47 -13.3162 2.00000 48 -13.3063 2.00000 49 -13.0918 2.00000 50 -13.0703 2.00000 51 -12.9171 2.00000 52 -12.8463 2.00000 53 -12.5888 2.00000 54 -12.4076 2.00000 55 -11.7436 2.00000 56 -11.6393 2.00000 57 -11.5436 2.00000 58 -11.5301 2.00000 59 -11.3360 2.00000 60 -11.2265 2.00000 61 -11.1714 2.00000 62 -11.0532 2.00000 63 -10.9805 2.00000 64 -10.9265 2.00000 65 -10.7788 2.00000 66 -10.7336 2.00000 67 -10.7277 2.00000 68 -10.6394 2.00000 69 -10.5177 2.00000 70 -10.4739 2.00000 71 -10.1098 2.00000 72 -10.0582 2.00000 73 -9.9737 2.00000 74 -9.9691 2.00000 75 -9.9473 2.00000 76 -9.9231 2.00000 77 -9.8504 2.00000 78 -9.7754 2.00000 79 -9.6933 2.00000 80 -9.6148 2.00000 81 -9.6038 2.00000 82 -9.5397 2.00000 83 -9.4516 2.00000 84 -9.4088 2.00000 85 -9.0271 2.00000 86 -9.0067 2.00000 87 -8.6698 2.00000 88 -8.5547 2.00000 89 -8.4669 2.00000 90 -8.4643 2.00000 91 -8.4089 2.00000 92 -8.3169 2.00000 93 -8.2083 2.00000 94 -8.1517 2.00000 95 -8.1406 2.00000 96 -8.0315 2.00000 97 -8.0038 2.00000 98 -7.9804 2.00000 99 -7.9644 2.00000 100 -7.9594 2.00000 101 -7.8552 2.00000 102 -7.8229 2.00000 103 -7.7291 2.00000 104 -7.7284 2.00000 105 -7.6939 2.00000 106 -7.6548 2.00000 107 -7.6030 2.00000 108 -7.5532 2.00000 109 -7.5212 2.00000 110 -7.5063 2.00000 111 -7.4989 2.00000 112 -7.4670 2.00000 113 -7.4103 2.00000 114 -7.3330 2.00000 115 -7.1223 2.00000 116 -7.0358 2.00000 117 -6.8721 2.00000 118 -6.7478 2.00000 119 -6.6882 2.00000 120 -6.6696 2.00000 121 -6.6235 2.00000 122 -6.5580 2.00000 123 -6.4341 2.00000 124 -6.2658 2.00000 125 -6.2034 2.00000 126 -6.2007 2.00000 127 -6.1503 2.00000 128 -6.1404 2.00000 129 -5.9630 2.00000 130 -5.9579 2.00000 131 -5.9240 2.00000 132 -5.9077 2.00000 133 -5.4307 2.00000 134 -5.3140 2.00000 135 -5.2136 2.00000 136 -5.1712 2.00000 137 -4.9747 2.00000 138 -4.9610 2.00000 139 -4.8400 2.00000 140 -4.8014 2.00000 141 -4.5071 2.00000 142 -4.4253 2.00000 143 -4.3405 2.00000 144 -4.2761 2.00000 145 -4.2095 2.00000 146 -4.1801 2.00000 147 -3.9044 2.00000 148 -3.8878 2.00000 149 -3.7667 2.00000 150 -3.7036 2.00000 151 -3.6781 2.00000 152 -3.6496 2.00000 153 -3.4230 2.00000 154 -3.4007 2.00000 155 -2.4246 2.00000 156 -2.3653 2.00000 157 -2.1688 2.00000 158 -2.1100 2.00000 159 -1.8777 1.97353 160 -1.8709 1.95728 161 -1.1313 0.00000 162 -1.0596 0.00000 163 -0.1040 0.00000 164 0.0599 0.00000 165 0.7762 0.00000 166 0.9955 0.00000 167 1.3650 0.00000 168 1.5805 0.00000 169 1.8107 0.00000 170 1.8914 0.00000 171 2.0283 0.00000 172 2.0789 0.00000 173 2.5147 0.00000 174 2.5297 0.00000 175 2.6045 0.00000 176 2.7500 0.00000 177 2.8094 0.00000 178 2.8406 0.00000 179 3.0109 0.00000 180 3.0537 0.00000 181 3.1914 0.00000 182 3.2308 0.00000 183 3.2678 0.00000 184 3.3209 0.00000 185 3.3846 0.00000 186 3.3887 0.00000 187 3.6000 0.00000 188 3.6074 0.00000 189 3.7005 0.00000 190 3.7341 0.00000 191 3.8409 0.00000 192 3.8457 0.00000 193 4.0943 0.00000 194 4.1874 0.00000 195 4.3004 0.00000 196 4.3215 0.00000 197 4.4313 0.00000 198 4.4848 0.00000 199 4.5676 0.00000 200 4.6017 0.00000 201 4.7206 0.00000 202 4.8262 0.00000 203 4.8523 0.00000 204 4.9485 0.00000 205 4.9780 0.00000 206 4.9804 0.00000 207 5.0350 0.00000 208 5.1581 0.00000 209 5.2575 0.00000 210 5.3126 0.00000 211 5.3972 0.00000 212 5.4043 0.00000 213 5.4982 0.00000 214 5.5157 0.00000 215 5.5734 0.00000 216 5.6252 0.00000 217 5.6714 0.00000 218 5.6929 0.00000 219 5.7729 0.00000 220 5.8285 0.00000 221 5.8511 0.00000 222 5.9115 0.00000 223 5.9746 0.00000 224 5.9789 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.958 -0.003 0.011 -0.007 -0.005 0.023 -0.014 -0.001 -0.003 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.571 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.007 -0.042 0.025 -0.001 0.005 -0.004 0.007 0.013 -0.010 -0.019 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.042 0.001 0.006 0.098 -0.011 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.025 -0.002 0.004 -0.011 0.117 -0.001 0.001 -0.013 -0.010 0.001 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.010 0.000 0.000 0.001 0.019 0.007 0.002 0.012 0.009 0.013 -0.001 -0.002 0.002 0.001 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.019 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289226 Edisp (eV): -5.26408 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78938.57277 79153.07402-85698.44099 -323.24421 513.11916 138.77951 Hartree 83728.25957 83992.86352-78049.28802 -131.26401 240.12999 106.80651 E(xc) -1470.22926 -1470.34421 -1473.26935 -0.94348 1.45880 0.25647 Local ************************159396.21640 407.08304 -687.93026 -246.70338 n-local -843.90630 -837.01511 -853.91196 -2.56741 1.90556 0.69888 augment 206.49231 210.30135 219.13415 3.05953 -4.29131 0.18306 Kinetic 6059.80503 6100.69859 6250.12868 47.89265 -63.87010 -0.32191 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71744 -6.69202 -5.86319 0.03257 0.12449 -0.06356 ------------------------------------------------------------------------------------- Total 3.53612 -2.12250 -2.55564 0.04868 0.64632 -0.36442 in kB 3.05239 -1.83215 -2.20603 0.04202 0.55790 -0.31457 external pressure = -0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.385E+01 -.332E+00 0.148E+03 -.304E+01 0.596E+00 -.149E+03 -.897E+00 -.268E+00 0.143E+01 0.371E-04 0.112E-03 -.314E-03 0.385E+01 -.332E+00 0.148E+03 -.304E+01 0.596E+00 -.149E+03 -.897E+00 -.268E+00 0.143E+01 0.628E-04 0.109E-04 -.336E-03 0.210E+01 -.223E+01 -.278E+03 -.237E+01 0.167E+01 0.277E+03 0.302E+00 0.566E+00 0.126E+01 0.281E-04 -.384E-04 -.356E-03 0.210E+01 -.223E+01 -.278E+03 -.237E+01 0.167E+01 0.277E+03 0.302E+00 0.566E+00 0.126E+01 0.283E-04 -.381E-04 -.356E-03 -.617E+01 -.117E+02 -.289E+03 0.484E+01 0.132E+02 0.283E+03 0.134E+01 -.139E+01 0.534E+01 -.368E-04 -.425E-03 0.451E-02 0.540E+01 0.394E+01 0.993E+03 -.681E+01 -.656E+01 -.999E+03 0.144E+01 0.267E+01 0.638E+01 0.187E-03 0.334E-03 -.627E-02 -.617E+01 -.117E+02 -.289E+03 0.484E+01 0.132E+02 0.283E+03 0.134E+01 -.139E+01 0.534E+01 -.362E-04 -.407E-03 0.451E-02 0.540E+01 0.394E+01 0.993E+03 -.681E+01 -.656E+01 -.999E+03 0.144E+01 0.267E+01 0.638E+01 0.147E-03 0.420E-03 -.456E-02 -.186E+03 0.104E+03 -.195E+03 0.222E+03 -.125E+03 0.186E+03 -.353E+02 0.207E+02 0.910E+01 0.367E-03 0.781E-03 0.492E-02 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.326E+02 -.280E+02 0.162E+02 0.833E-04 -.222E-02 -.547E-02 -.186E+03 0.104E+03 -.195E+03 0.222E+03 -.125E+03 0.186E+03 -.353E+02 0.207E+02 0.910E+01 0.370E-03 0.765E-03 0.491E-02 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.326E+02 -.280E+02 0.162E+02 -.141E-03 -.178E-02 -.532E-02 -.326E+02 -.989E+02 -.837E+03 0.364E+02 0.111E+03 0.868E+03 -.376E+01 -.125E+02 -.316E+02 0.737E-03 0.277E-03 0.262E-02 -.727E+01 0.227E+03 0.127E+04 0.862E+01 -.268E+03 -.130E+04 -.135E+01 0.406E+02 0.354E+02 0.187E-03 -.202E-03 -.324E-02 -.326E+02 -.989E+02 -.837E+03 0.364E+02 0.111E+03 0.868E+03 -.376E+01 -.125E+02 -.316E+02 0.734E-03 0.282E-03 0.262E-02 -.727E+01 0.227E+03 0.127E+04 0.862E+01 -.268E+03 -.130E+04 -.135E+01 0.406E+02 0.354E+02 0.306E-03 -.661E-03 -.221E-02 0.784E+01 -.187E+03 0.703E+02 -.991E+01 0.224E+03 -.104E+03 0.208E+01 -.373E+02 0.339E+02 -.164E-03 0.888E-03 0.574E-02 0.564E+02 0.105E+03 0.491E+03 -.616E+02 -.118E+03 -.462E+03 0.510E+01 0.135E+02 -.296E+02 -.525E-04 0.526E-03 -.397E-02 0.784E+01 -.187E+03 0.703E+02 -.991E+01 0.224E+03 -.104E+03 0.208E+01 -.373E+02 0.339E+02 -.162E-03 0.904E-03 0.573E-02 0.564E+02 0.105E+03 0.491E+03 -.616E+02 -.118E+03 -.462E+03 0.510E+01 0.135E+02 -.296E+02 -.290E-03 -.590E-04 -.281E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.535E+01 0.419E-03 0.892E-03 0.534E-02 -.240E+03 -.979E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 -.690E-03 -.665E-03 -.473E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.535E+01 0.421E-03 0.902E-03 0.536E-02 -.240E+03 -.979E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 -.120E-02 -.824E-03 -.482E-02 -.158E+02 -.236E+02 0.221E+03 0.638E+01 0.252E+02 -.259E+03 0.935E+01 -.160E+01 0.385E+02 0.597E-04 -.848E-03 0.351E-02 0.211E+02 0.358E+02 0.587E+03 -.134E+02 -.468E+02 -.560E+03 -.768E+01 0.110E+02 -.266E+02 0.300E-03 -.370E-03 -.417E-02 -.158E+02 -.236E+02 0.221E+03 0.638E+01 0.252E+02 -.259E+03 0.935E+01 -.160E+01 0.385E+02 0.464E-04 -.882E-03 0.356E-02 0.211E+02 0.358E+02 0.587E+03 -.134E+02 -.468E+02 -.560E+03 -.768E+01 0.110E+02 -.266E+02 0.577E-03 -.994E-03 -.462E-02 -.347E+02 0.295E+02 0.700E+02 0.722E+02 -.382E+02 -.507E+02 -.376E+02 0.867E+01 -.194E+02 -.161E-02 0.232E-02 0.207E-02 0.521E+02 -.560E+02 0.769E+03 -.771E+02 0.662E+02 -.760E+03 0.251E+02 -.101E+02 -.837E+01 -.353E-03 -.170E-02 -.284E-02 -.347E+02 0.295E+02 0.700E+02 0.722E+02 -.382E+02 -.507E+02 -.376E+02 0.867E+01 -.194E+02 -.152E-02 0.222E-02 0.217E-02 0.521E+02 -.560E+02 0.769E+03 -.771E+02 0.662E+02 -.760E+03 0.251E+02 -.101E+02 -.837E+01 -.115E-03 -.755E-03 -.279E-02 0.505E+02 -.265E+02 0.183E+03 -.716E+02 0.404E+02 -.154E+03 0.211E+02 -.140E+02 -.287E+02 0.445E-03 -.865E-03 0.136E-02 -.551E+02 -.820E+01 0.508E+03 0.405E+02 -.650E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 -.310E-03 0.216E-03 -.320E-02 0.505E+02 -.265E+02 0.183E+03 -.716E+02 0.404E+02 -.154E+03 0.211E+02 -.140E+02 -.287E+02 0.435E-03 -.937E-03 0.937E-03 -.551E+02 -.820E+01 0.508E+03 0.405E+02 -.650E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 -.106E-03 0.553E-04 -.243E-02 0.708E+01 -.140E+01 -.749E+03 -.241E+02 0.278E+01 0.776E+03 0.171E+02 -.136E+01 -.272E+02 0.145E-02 0.493E-04 0.502E-03 0.138E+02 0.623E+01 -.108E+04 -.307E+02 0.128E+02 0.111E+04 0.169E+02 -.190E+02 -.277E+02 -.443E-05 -.132E-02 -.253E-02 0.708E+01 -.140E+01 -.749E+03 -.241E+02 0.278E+01 0.776E+03 0.171E+02 -.136E+01 -.272E+02 0.145E-02 0.502E-04 0.492E-03 0.138E+02 0.623E+01 -.108E+04 -.307E+02 0.128E+02 0.111E+04 0.169E+02 -.190E+02 -.277E+02 -.411E-05 -.131E-02 -.252E-02 0.535E+01 0.108E+01 -.806E+03 0.878E+01 0.122E+01 0.834E+03 -.142E+02 -.229E+01 -.276E+02 0.928E-03 0.412E-03 0.184E-03 -.309E+02 0.185E+02 -.106E+04 0.673E+02 -.110E+02 0.107E+04 -.364E+02 -.756E+01 -.115E+02 -.596E-03 0.134E-02 -.377E-02 0.535E+01 0.108E+01 -.806E+03 0.878E+01 0.122E+01 0.834E+03 -.142E+02 -.229E+01 -.276E+02 0.929E-03 0.412E-03 0.187E-03 -.309E+02 0.185E+02 -.106E+04 0.673E+02 -.110E+02 0.107E+04 -.364E+02 -.756E+01 -.115E+02 -.598E-03 0.133E-02 -.377E-02 -.195E+02 -.442E+02 -.109E+04 0.379E+02 0.547E+02 0.106E+04 -.184E+02 -.105E+02 0.363E+02 0.875E-03 -.467E-03 -.530E-02 0.658E+01 -.771E+01 -.419E+03 -.530E+01 0.199E+02 0.445E+03 -.132E+01 -.122E+02 -.256E+02 0.606E-03 -.384E-03 0.300E-02 -.195E+02 -.442E+02 -.109E+04 0.379E+02 0.547E+02 0.106E+04 -.184E+02 -.105E+02 0.363E+02 0.878E-03 -.466E-03 -.530E-02 0.658E+01 -.771E+01 -.419E+03 -.530E+01 0.199E+02 0.445E+03 -.132E+01 -.122E+02 -.256E+02 0.602E-03 -.391E-03 0.300E-02 0.138E+02 -.431E+02 -.314E+02 -.161E+02 0.485E+02 0.372E+02 0.233E+01 -.539E+01 -.580E+01 0.289E-04 0.344E-04 0.815E-03 0.226E+01 0.154E+02 0.174E+03 -.434E+00 -.185E+02 -.179E+03 -.183E+01 0.302E+01 0.487E+01 -.634E-04 0.145E-03 -.544E-03 0.138E+02 -.431E+02 -.314E+02 -.161E+02 0.485E+02 0.372E+02 0.233E+01 -.539E+01 -.580E+01 0.274E-04 0.301E-04 0.819E-03 0.226E+01 0.154E+02 0.174E+03 -.434E+00 -.185E+02 -.179E+03 -.183E+01 0.302E+01 0.487E+01 0.120E-03 -.849E-04 -.787E-03 -.459E+02 0.343E+02 -.126E+01 0.516E+02 -.393E+02 0.452E+01 -.569E+01 0.500E+01 -.322E+01 0.453E-04 -.373E-04 0.655E-03 0.384E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.503E+01 -.499E+01 0.188E+01 0.904E-04 -.379E-04 -.620E-03 -.459E+02 0.343E+02 -.126E+01 0.516E+02 -.393E+02 0.452E+01 -.569E+01 0.500E+01 -.322E+01 0.478E-04 -.396E-04 0.655E-03 0.384E+02 -.223E+02 0.129E+03 -.434E+02 0.273E+02 -.131E+03 0.503E+01 -.499E+01 0.188E+01 0.101E-03 -.135E-03 -.573E-03 0.514E+02 0.516E+02 0.537E+02 -.570E+02 -.570E+02 -.566E+02 0.559E+01 0.540E+01 0.291E+01 -.996E-04 0.116E-03 0.466E-03 -.368E+02 -.218E+02 0.115E+03 0.432E+02 0.255E+02 -.114E+03 -.632E+01 -.361E+01 -.613E+00 -.116E-03 -.130E-03 -.564E-03 0.514E+02 0.516E+02 0.537E+02 -.570E+02 -.570E+02 -.566E+02 0.559E+01 0.540E+01 0.291E+01 -.886E-04 0.117E-03 0.473E-03 -.368E+02 -.218E+02 0.115E+03 0.432E+02 0.255E+02 -.114E+03 -.632E+01 -.361E+01 -.613E+00 -.555E-04 -.426E-05 -.633E-03 0.343E+02 -.606E+02 0.210E+02 -.378E+02 0.679E+02 -.215E+02 0.348E+01 -.735E+01 0.561E+00 0.217E-04 -.102E-03 0.549E-03 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.836E+00 0.582E+01 0.459E+01 -.605E-04 -.221E-03 -.715E-03 0.343E+02 -.606E+02 0.210E+02 -.378E+02 0.679E+02 -.215E+02 0.348E+01 -.735E+01 0.561E+00 0.241E-04 -.101E-03 0.546E-03 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.836E+00 0.582E+01 0.459E+01 -.811E-05 0.829E-04 -.688E-03 -.682E+02 -.994E+01 0.660E+02 0.759E+02 0.101E+02 -.683E+02 -.760E+01 -.185E+00 0.232E+01 0.196E-03 -.104E-04 0.330E-04 -.160E+01 -.253E+01 0.159E+03 -.139E+01 0.304E+01 -.163E+03 0.302E+01 -.488E+00 0.458E+01 -.834E-04 0.511E-04 -.739E-03 -.682E+02 -.994E+01 0.660E+02 0.759E+02 0.101E+02 -.683E+02 -.760E+01 -.185E+00 0.232E+01 0.185E-03 -.141E-04 -.499E-04 -.160E+01 -.253E+01 0.159E+03 -.139E+01 0.304E+01 -.163E+03 0.302E+01 -.488E+00 0.458E+01 0.846E-04 -.163E-04 -.466E-03 0.300E+02 0.314E+02 0.829E+02 -.324E+02 -.356E+02 -.869E+02 0.233E+01 0.425E+01 0.397E+01 0.407E-04 -.728E-04 -.107E-03 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 -.125E-03 -.683E-04 -.449E-03 0.300E+02 0.314E+02 0.829E+02 -.324E+02 -.356E+02 -.869E+02 0.233E+01 0.425E+01 0.397E+01 0.563E-04 -.442E-04 -.201E-03 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 -.118E-03 -.679E-04 -.366E-03 0.504E+01 -.166E+02 -.445E+02 -.634E+01 0.206E+02 0.392E+02 0.133E+01 -.396E+01 0.530E+01 0.868E-04 -.547E-04 0.564E-03 0.154E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.685E+00 0.751E+01 0.196E+01 -.637E-05 0.372E-04 -.321E-03 0.504E+01 -.166E+02 -.445E+02 -.634E+01 0.206E+02 0.392E+02 0.133E+01 -.396E+01 0.530E+01 0.874E-04 -.551E-04 0.563E-03 0.154E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.685E+00 0.751E+01 0.196E+01 -.641E-05 0.374E-04 -.321E-03 -.495E+02 0.141E+02 -.984E+02 0.557E+02 -.180E+02 0.968E+02 -.611E+01 0.384E+01 0.160E+01 -.722E-04 0.111E-03 0.268E-03 -.478E+02 -.158E+02 -.141E+03 0.536E+02 0.180E+02 0.137E+03 -.578E+01 -.215E+01 0.367E+01 -.530E-04 -.600E-04 -.204E-03 -.495E+02 0.141E+02 -.984E+02 0.557E+02 -.180E+02 0.968E+02 -.611E+01 0.384E+01 0.160E+01 -.720E-04 0.112E-03 0.267E-03 -.478E+02 -.158E+02 -.141E+03 0.536E+02 0.180E+02 0.137E+03 -.578E+01 -.215E+01 0.367E+01 -.529E-04 -.595E-04 -.204E-03 0.415E+02 0.183E+02 -.110E+03 -.470E+02 -.222E+02 0.109E+03 0.550E+01 0.393E+01 0.151E+01 -.644E-04 -.273E-04 0.162E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.206E+03 0.747E+01 -.308E+01 -.214E+01 0.343E-04 0.750E-04 -.663E-03 0.415E+02 0.183E+02 -.110E+03 -.470E+02 -.222E+02 0.109E+03 0.550E+01 0.393E+01 0.151E+01 -.638E-04 -.274E-04 0.163E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.206E+03 0.747E+01 -.308E+01 -.214E+01 0.337E-04 0.747E-04 -.663E-03 -.360E+01 -.171E+02 -.509E+02 0.468E+01 0.211E+02 0.455E+02 -.111E+01 -.404E+01 0.540E+01 0.138E-04 0.176E-04 0.468E-03 0.414E+01 0.499E+02 -.131E+03 -.567E+01 -.559E+02 0.127E+03 0.153E+01 0.600E+01 0.386E+01 -.121E-04 -.557E-04 -.487E-03 -.360E+01 -.171E+02 -.509E+02 0.468E+01 0.211E+02 0.455E+02 -.111E+01 -.404E+01 0.540E+01 0.141E-04 0.174E-04 0.470E-03 0.414E+01 0.499E+02 -.131E+03 -.567E+01 -.559E+02 0.127E+03 0.153E+01 0.600E+01 0.386E+01 -.122E-04 -.561E-04 -.488E-03 0.651E+02 -.430E+02 -.220E+03 -.715E+02 0.471E+02 0.223E+03 0.645E+01 -.412E+01 -.344E+01 -.131E-03 0.414E-04 -.717E-03 0.386E+02 0.625E+01 -.642E+01 -.452E+02 -.736E+01 0.213E+01 0.665E+01 0.110E+01 0.422E+01 0.625E-04 -.526E-04 0.826E-03 0.651E+02 -.430E+02 -.220E+03 -.715E+02 0.471E+02 0.223E+03 0.645E+01 -.412E+01 -.344E+01 -.131E-03 0.420E-04 -.717E-03 0.386E+02 0.625E+01 -.642E+01 -.452E+02 -.736E+01 0.213E+01 0.665E+01 0.110E+01 0.422E+01 0.628E-04 -.541E-04 0.825E-03 -.308E+02 0.518E+02 -.240E+03 0.339E+02 -.575E+02 0.245E+03 -.306E+01 0.570E+01 -.536E+01 0.106E-03 -.112E-03 -.755E-03 -.319E+02 0.221E+02 -.992E+01 0.382E+02 -.247E+02 0.604E+01 -.627E+01 0.266E+01 0.382E+01 -.854E-04 0.263E-04 0.833E-03 -.308E+02 0.518E+02 -.240E+03 0.339E+02 -.575E+02 0.245E+03 -.306E+01 0.570E+01 -.536E+01 0.106E-03 -.111E-03 -.756E-03 -.319E+02 0.221E+02 -.992E+01 0.382E+02 -.247E+02 0.604E+01 -.627E+01 0.266E+01 0.382E+01 -.857E-04 0.284E-04 0.835E-03 ----------------------------------------------------------------------------------------------- 0.236E+02 0.522E+02 0.110E+03 -.213E-13 -.153E-12 -.853E-12 -.236E+02 -.522E+02 -.110E+03 0.571E-02 -.423E-02 -.233E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15668 -0.10219 15.12208 -0.071141 -0.000517 0.046812 3.44856 4.84810 15.12208 -0.071141 -0.000517 0.046812 6.93208 9.12072 21.18726 0.022194 -0.009998 0.035243 3.32685 4.17043 21.18726 0.022194 -0.009998 0.035243 3.17429 8.16052 18.91237 0.012399 0.128150 -0.112137 3.82897 1.60050 12.61004 0.027232 0.060351 0.082541 6.77952 3.21023 18.91237 0.012399 0.128150 -0.112137 0.22373 6.55080 12.61004 0.027232 0.060351 0.082541 0.82298 2.41730 18.73035 0.034552 -0.028069 -0.016790 6.36165 7.53599 12.35988 0.004358 -0.007679 0.016190 4.42821 7.36759 18.73035 0.034552 -0.028069 -0.016790 2.75641 2.58569 12.35988 0.004358 -0.007679 0.016190 3.25284 8.79723 20.33020 0.004362 0.017063 0.012667 3.86435 0.49485 11.68865 -0.008480 -0.084202 -0.055190 6.85808 3.84693 20.33020 0.004362 0.017063 0.012667 0.25911 5.44514 11.68865 -0.008480 -0.084202 -0.055190 3.04910 9.22615 17.94145 0.010278 -0.128018 0.114062 3.60124 1.02053 14.06034 -0.007152 0.009566 -0.037833 6.65433 4.27586 17.94145 0.010278 -0.128018 0.114062 -0.00399 5.97082 14.06034 -0.007152 0.009566 -0.037833 2.02587 7.21971 18.92676 -0.018924 0.004460 -0.013752 5.15629 2.32429 12.69866 0.006078 0.022965 -0.000718 5.63111 2.26942 18.92676 -0.018924 0.004460 -0.013752 1.55105 7.27458 12.69866 0.006078 0.022965 -0.000718 1.24438 0.73766 16.44496 -0.040063 0.026398 -0.007051 5.38696 8.87268 14.28936 -0.005186 0.046124 0.007897 4.84962 5.68796 16.44496 -0.040063 0.026398 -0.007051 1.78172 3.92238 14.28936 -0.005186 0.046124 0.007897 2.00378 5.06650 16.77398 -0.050962 0.004628 -0.024711 4.86318 4.72191 13.76462 0.005088 -0.009353 -0.023565 5.60902 0.11621 16.77398 -0.050962 0.004628 -0.024711 1.25795 9.67221 13.76462 0.005088 -0.009353 -0.023565 0.52183 7.79908 15.84854 -0.037774 -0.025044 0.003275 6.62843 1.92856 14.71013 -0.000105 -0.018352 0.025617 4.12706 2.84879 15.84854 -0.037774 -0.025044 0.003275 3.02320 6.87885 14.71013 -0.000105 -0.018352 0.025617 1.19758 0.63123 20.58622 -0.001503 0.005876 -0.009866 1.31134 7.93308 21.91847 -0.038114 0.001338 0.020641 4.80281 5.58152 20.58622 -0.001503 0.005876 -0.009866 4.91658 2.98279 21.91847 -0.038114 0.001338 0.020641 1.72102 5.41395 20.77721 -0.035441 -0.000458 -0.010919 2.00016 2.76704 22.07132 -0.033003 -0.022346 -0.010322 5.32626 0.46366 20.77721 -0.035441 -0.000458 -0.010919 5.60540 7.71734 22.07132 -0.033003 -0.022346 -0.010322 3.44743 5.07470 23.14430 -0.042993 0.006245 0.018331 3.25521 3.25203 19.42242 -0.034093 0.021407 0.066514 7.05266 0.12440 23.14430 -0.042993 0.006245 0.018331 6.86044 8.20232 19.42242 -0.034093 0.021407 0.066514 0.97916 1.36046 17.14768 -0.011952 -0.006615 -0.039011 5.70693 8.35755 13.45011 0.004530 -0.023308 -0.017415 4.58440 6.31076 17.14768 -0.011952 -0.006615 -0.039011 2.10169 3.40725 13.45011 0.004530 -0.023308 -0.017415 1.91401 0.15247 16.85050 0.030251 -0.016968 0.016121 4.70648 9.55835 14.02138 0.016611 -0.014494 0.011760 5.51924 5.10277 16.85050 0.030251 -0.016968 0.016121 1.10125 4.60806 14.02138 0.016611 -0.014494 0.011760 1.33048 4.44677 16.42896 0.004151 0.016549 0.012728 5.73519 5.20322 13.84367 0.038244 0.046656 0.017039 4.93572 9.39707 16.42896 0.004151 0.016549 0.012728 2.12995 0.25292 13.84367 0.038244 0.046656 0.017039 1.56762 5.94312 16.69595 0.026672 -0.011773 0.008031 4.98956 3.93646 13.16251 -0.024321 -0.050956 -0.026776 5.17286 0.99282 16.69595 0.026672 -0.011773 0.008031 1.38432 8.88676 13.16251 -0.024321 -0.050956 -0.026776 1.46432 7.81830 15.55685 0.066681 0.023083 -0.016868 6.05400 2.03657 13.83983 0.015084 0.011013 -0.029454 5.06955 2.86800 15.55685 0.066681 0.023083 -0.016868 2.44876 6.98687 13.83983 0.015084 0.011013 -0.029454 0.16382 7.09902 15.17919 -0.013702 -0.009147 0.012273 0.24207 2.43677 14.53945 -0.000260 0.004929 -0.013847 3.76906 2.14872 15.17919 -0.013702 -0.009147 0.012273 3.84730 7.38707 14.53945 -0.000260 0.004929 -0.013847 1.00680 1.22575 19.78357 0.018265 -0.011021 -0.000187 1.23165 6.98119 21.65693 -0.005418 -0.014971 0.020548 4.61203 6.17605 19.78357 0.018265 -0.011021 -0.000187 4.83688 2.03089 21.65693 -0.005418 -0.014971 0.020548 2.02089 0.11146 20.35858 0.007283 -0.012224 -0.009168 2.11719 8.22290 21.39242 0.033202 -0.015126 0.008962 5.62613 5.06176 20.35858 0.007283 -0.012224 -0.009168 5.72243 3.27260 21.39242 0.033202 -0.015126 0.008962 0.91967 4.84246 20.54399 0.025866 0.031888 0.019131 1.12596 3.11907 22.31190 -0.004998 0.044708 -0.019067 4.52490 -0.10783 20.54399 0.025866 0.031888 0.019131 4.73119 8.06937 22.31190 -0.004998 0.044708 -0.019067 1.87864 6.01385 19.97350 -0.005325 0.004078 -0.006651 1.77092 1.94972 21.53558 0.019738 -0.017902 0.031770 5.48387 1.06356 19.97350 -0.005325 0.004078 -0.006651 5.37616 6.90002 21.53558 0.019738 -0.017902 0.031770 2.69777 5.53279 23.56351 0.024147 -0.009511 -0.032287 2.43564 3.10852 18.89405 -0.018986 -0.002292 -0.035690 6.30300 0.58250 23.56351 0.024147 -0.009511 -0.032287 6.04088 8.05882 18.89405 -0.018986 -0.002292 -0.035690 0.17284 -0.52943 23.78633 0.011328 0.004801 -0.003930 0.43966 7.86166 18.93447 0.041302 0.008067 -0.034948 3.77807 4.42087 23.78633 0.011328 0.004801 -0.003930 4.04490 2.91136 18.93447 0.041302 0.008067 -0.034948 ----------------------------------------------------------------------------------- total drift: -0.000187 -0.000624 0.003226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6135070893 eV energy without entropy= -504.6031880017 energy(sigma->0) = -504.60834755 d Force =-0.1805183E-03[-0.124E-02, 0.878E-03] d Energy =-0.1725629E-03-0.796E-05 d Force = 0.1781874E+01[ 0.182E+01, 0.174E+01] d Ewald = 0.1781896E+01-0.214E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9369259E-03 (-0.1265883E+00) number of electron 319.9999996 magnetization augmentation part 24.2857181 magnetization free energy = -0.499348495508E+03 energy without entropy= -0.499337125744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2719028E-02 (-0.2704073E-02) number of electron 319.9999996 magnetization augmentation part 24.2956892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 0.8032 free energy = -0.499351214536E+03 energy without entropy= -0.499343522002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3241319E-03 (-0.1243228E-03) number of electron 319.9999996 magnetization augmentation part 24.2742125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 1.0395 0.2908 free energy = -0.499351538668E+03 energy without entropy= -0.499336583741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6827202E-03 (-0.5323185E-04) number of electron 319.9999996 magnetization augmentation part 24.2906713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 1.9805 0.9757 0.2400 free energy = -0.499350855948E+03 energy without entropy= -0.499341703273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5908784E-04 (-0.2897391E-04) number of electron 319.9999996 magnetization augmentation part 24.2864021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 2.1824 1.0344 1.0344 0.2379 free energy = -0.499350796860E+03 energy without entropy= -0.499340085507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3729707E-05 (-0.5423043E-05) number of electron 319.9999996 magnetization augmentation part 24.2864021 magnetization free energy = -0.499350800590E+03 energy without entropy= -0.499340395652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5465 2 -41.5465 3 -44.5498 4 -44.5498 5 -99.9000 6 -95.9786 7 -99.9001 8 -95.9788 9 -79.6916 10 -75.6610 11 -79.6916 12 -75.6605 13 -79.9156 14 -75.2693 15 -79.9156 16 -75.2699 17 -79.2234 18 -76.1280 19 -79.2234 20 -76.1280 21 -79.5826 22 -75.9044 23 -79.5826 24 -75.9048 25 -78.3657 26 -77.0402 27 -78.3657 28 -77.0402 29 -78.5588 30 -76.5541 31 -78.5588 32 -76.5541 33 -77.5139 34 -77.3230 35 -77.5139 36 -77.3231 37 -80.6365 38 -80.5939 39 -80.6365 40 -80.5940 41 -80.5035 42 -80.8384 43 -80.5035 44 -80.8384 45 -81.7150 46 -79.8338 47 -81.7150 48 -79.8338 49 -42.2985 50 -39.4860 51 -42.2985 52 -39.4859 53 -42.1181 54 -40.2592 55 -42.1181 56 -40.2592 57 -42.3372 58 -39.7890 59 -42.3372 60 -39.7890 61 -42.2149 62 -39.7294 63 -42.2149 64 -39.7295 65 -41.2675 66 -39.6144 67 -41.2675 68 -39.6145 69 -40.1192 70 -41.0672 71 -40.1192 72 -41.0672 73 -43.4475 74 -44.1323 75 -43.4475 76 -44.1323 77 -43.9221 78 -43.8029 79 -43.9221 80 -43.8029 81 -43.5544 82 -44.9303 83 -43.5544 84 -44.9303 85 -43.4201 86 -43.8671 87 -43.4201 88 -43.8671 89 -45.5875 90 -43.2228 91 -45.5875 92 -43.2228 93 -45.4722 94 -43.1192 95 -45.4722 96 -43.1192 E-fermi : -1.7995 XC(G=0): -4.3011 alpha+bet : -3.1374 Fermi energy: -1.7994661842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3456 2.00000 2 -28.3280 2.00000 3 -26.3998 2.00000 4 -26.3923 2.00000 5 -25.6626 2.00000 6 -25.6214 2.00000 7 -25.3978 2.00000 8 -25.3717 2.00000 9 -25.2764 2.00000 10 -25.1133 2.00000 11 -24.9575 2.00000 12 -24.9495 2.00000 13 -24.5084 2.00000 14 -24.5075 2.00000 15 -24.3892 2.00000 16 -24.3683 2.00000 17 -24.1857 2.00000 18 -24.1752 2.00000 19 -24.1594 2.00000 20 -24.1537 2.00000 21 -23.9905 2.00000 22 -23.8754 2.00000 23 -23.3148 2.00000 24 -23.2996 2.00000 25 -23.1135 2.00000 26 -23.1022 2.00000 27 -22.1753 2.00000 28 -22.1727 2.00000 29 -21.8087 2.00000 30 -21.8059 2.00000 31 -21.5696 2.00000 32 -21.4853 2.00000 33 -21.2370 2.00000 34 -21.1425 2.00000 35 -20.3165 2.00000 36 -20.2737 2.00000 37 -20.2426 2.00000 38 -20.2105 2.00000 39 -20.0667 2.00000 40 -19.9846 2.00000 41 -14.6853 2.00000 42 -14.2794 2.00000 43 -14.2547 2.00000 44 -14.2440 2.00000 45 -13.7035 2.00000 46 -13.5559 2.00000 47 -13.2663 2.00000 48 -13.2257 2.00000 49 -13.1747 2.00000 50 -12.8639 2.00000 51 -12.8325 2.00000 52 -12.7087 2.00000 53 -12.6208 2.00000 54 -12.5378 2.00000 55 -11.9133 2.00000 56 -11.7455 2.00000 57 -11.5716 2.00000 58 -11.4690 2.00000 59 -11.4332 2.00000 60 -11.3309 2.00000 61 -11.2658 2.00000 62 -11.0919 2.00000 63 -11.0073 2.00000 64 -11.0024 2.00000 65 -10.8018 2.00000 66 -10.8001 2.00000 67 -10.6078 2.00000 68 -10.6052 2.00000 69 -10.4644 2.00000 70 -10.3777 2.00000 71 -10.2622 2.00000 72 -10.1030 2.00000 73 -10.0051 2.00000 74 -9.9993 2.00000 75 -9.9346 2.00000 76 -9.9293 2.00000 77 -9.8994 2.00000 78 -9.7431 2.00000 79 -9.6560 2.00000 80 -9.6221 2.00000 81 -9.6102 2.00000 82 -9.5101 2.00000 83 -9.4823 2.00000 84 -9.3959 2.00000 85 -9.1466 2.00000 86 -8.7273 2.00000 87 -8.6698 2.00000 88 -8.5361 2.00000 89 -8.4910 2.00000 90 -8.3844 2.00000 91 -8.3422 2.00000 92 -8.3041 2.00000 93 -8.2707 2.00000 94 -8.2189 2.00000 95 -8.1293 2.00000 96 -8.1184 2.00000 97 -8.0129 2.00000 98 -7.9860 2.00000 99 -7.9156 2.00000 100 -7.8417 2.00000 101 -7.7997 2.00000 102 -7.7762 2.00000 103 -7.7596 2.00000 104 -7.7259 2.00000 105 -7.6894 2.00000 106 -7.6768 2.00000 107 -7.6674 2.00000 108 -7.5869 2.00000 109 -7.5775 2.00000 110 -7.5393 2.00000 111 -7.5255 2.00000 112 -7.4387 2.00000 113 -7.4294 2.00000 114 -7.2302 2.00000 115 -7.0918 2.00000 116 -6.9356 2.00000 117 -6.7569 2.00000 118 -6.7525 2.00000 119 -6.7019 2.00000 120 -6.6738 2.00000 121 -6.6420 2.00000 122 -6.6301 2.00000 123 -6.5042 2.00000 124 -6.4209 2.00000 125 -6.2492 2.00000 126 -6.1383 2.00000 127 -6.0295 2.00000 128 -6.0186 2.00000 129 -5.9546 2.00000 130 -5.9514 2.00000 131 -5.8940 2.00000 132 -5.8290 2.00000 133 -5.3811 2.00000 134 -5.3042 2.00000 135 -5.2489 2.00000 136 -5.1954 2.00000 137 -5.0149 2.00000 138 -4.9578 2.00000 139 -4.8502 2.00000 140 -4.7164 2.00000 141 -4.5155 2.00000 142 -4.4369 2.00000 143 -4.3787 2.00000 144 -4.2723 2.00000 145 -4.2091 2.00000 146 -4.1306 2.00000 147 -3.9000 2.00000 148 -3.8780 2.00000 149 -3.7505 2.00000 150 -3.7473 2.00000 151 -3.6460 2.00000 152 -3.6363 2.00000 153 -3.4689 2.00000 154 -3.3857 2.00000 155 -2.4365 2.00000 156 -2.3684 2.00000 157 -2.1939 2.00000 158 -2.0990 2.00000 159 -1.8851 1.98458 160 -1.8541 1.87758 161 -1.7749 0.48727 162 -0.5633 0.00000 163 -0.0453 0.00000 164 -0.0156 0.00000 165 0.6389 0.00000 166 1.0286 0.00000 167 1.4708 0.00000 168 1.6066 0.00000 169 1.7689 0.00000 170 1.8771 0.00000 171 2.0383 0.00000 172 2.1718 0.00000 173 2.4488 0.00000 174 2.4692 0.00000 175 2.6740 0.00000 176 2.7056 0.00000 177 2.8211 0.00000 178 2.8979 0.00000 179 2.9498 0.00000 180 3.0616 0.00000 181 3.0669 0.00000 182 3.1683 0.00000 183 3.1833 0.00000 184 3.2669 0.00000 185 3.3370 0.00000 186 3.4734 0.00000 187 3.5337 0.00000 188 3.6372 0.00000 189 3.6896 0.00000 190 3.7950 0.00000 191 3.8289 0.00000 192 4.0133 0.00000 193 4.0179 0.00000 194 4.1547 0.00000 195 4.1676 0.00000 196 4.2402 0.00000 197 4.3260 0.00000 198 4.3672 0.00000 199 4.5249 0.00000 200 4.5774 0.00000 201 4.6406 0.00000 202 4.7116 0.00000 203 4.9325 0.00000 204 4.9518 0.00000 205 5.0131 0.00000 206 5.1191 0.00000 207 5.1317 0.00000 208 5.2429 0.00000 209 5.3195 0.00000 210 5.3482 0.00000 211 5.4054 0.00000 212 5.4507 0.00000 213 5.4667 0.00000 214 5.6179 0.00000 215 5.6316 0.00000 216 5.6700 0.00000 217 5.7153 0.00000 218 5.7250 0.00000 219 5.7864 0.00000 220 5.8758 0.00000 221 5.9257 0.00000 222 5.9365 0.00000 223 5.9875 0.00000 224 6.0455 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3389 2.00000 2 -28.3301 2.00000 3 -26.3977 2.00000 4 -26.3940 2.00000 5 -25.6528 2.00000 6 -25.6323 2.00000 7 -25.3939 2.00000 8 -25.3811 2.00000 9 -25.2371 2.00000 10 -25.1514 2.00000 11 -24.9705 2.00000 12 -24.9679 2.00000 13 -24.5658 2.00000 14 -24.5549 2.00000 15 -24.3832 2.00000 16 -24.3727 2.00000 17 -24.2317 2.00000 18 -24.2219 2.00000 19 -24.0637 2.00000 20 -24.0357 2.00000 21 -23.9504 2.00000 22 -23.8757 2.00000 23 -23.3142 2.00000 24 -23.3066 2.00000 25 -23.1091 2.00000 26 -23.1033 2.00000 27 -22.1720 2.00000 28 -22.1704 2.00000 29 -21.8341 2.00000 30 -21.8335 2.00000 31 -21.5276 2.00000 32 -21.4843 2.00000 33 -21.2080 2.00000 34 -21.1637 2.00000 35 -20.2991 2.00000 36 -20.2744 2.00000 37 -20.2504 2.00000 38 -20.2375 2.00000 39 -20.0391 2.00000 40 -19.9985 2.00000 41 -14.6678 2.00000 42 -14.4845 2.00000 43 -14.2667 2.00000 44 -14.2588 2.00000 45 -13.6967 2.00000 46 -13.6105 2.00000 47 -13.2770 2.00000 48 -13.2157 2.00000 49 -13.0268 2.00000 50 -13.0110 2.00000 51 -12.9411 2.00000 52 -12.8170 2.00000 53 -12.5485 2.00000 54 -12.3874 2.00000 55 -11.8646 2.00000 56 -11.8203 2.00000 57 -11.4862 2.00000 58 -11.4464 2.00000 59 -11.2689 2.00000 60 -11.2235 2.00000 61 -11.1689 2.00000 62 -11.0822 2.00000 63 -10.9756 2.00000 64 -10.9611 2.00000 65 -10.7945 2.00000 66 -10.7038 2.00000 67 -10.6929 2.00000 68 -10.6204 2.00000 69 -10.5079 2.00000 70 -10.4453 2.00000 71 -10.1811 2.00000 72 -10.0623 2.00000 73 -10.0305 2.00000 74 -9.9596 2.00000 75 -9.9303 2.00000 76 -9.9264 2.00000 77 -9.8395 2.00000 78 -9.8199 2.00000 79 -9.7147 2.00000 80 -9.6748 2.00000 81 -9.5693 2.00000 82 -9.4814 2.00000 83 -9.4681 2.00000 84 -9.3681 2.00000 85 -9.1009 2.00000 86 -8.8234 2.00000 87 -8.6920 2.00000 88 -8.5641 2.00000 89 -8.4918 2.00000 90 -8.4098 2.00000 91 -8.3536 2.00000 92 -8.3432 2.00000 93 -8.2081 2.00000 94 -8.1983 2.00000 95 -8.0908 2.00000 96 -8.0697 2.00000 97 -7.9876 2.00000 98 -7.9850 2.00000 99 -7.9762 2.00000 100 -7.9447 2.00000 101 -7.8804 2.00000 102 -7.8605 2.00000 103 -7.7836 2.00000 104 -7.7541 2.00000 105 -7.6905 2.00000 106 -7.6439 2.00000 107 -7.6341 2.00000 108 -7.5715 2.00000 109 -7.5586 2.00000 110 -7.5268 2.00000 111 -7.4954 2.00000 112 -7.4883 2.00000 113 -7.3894 2.00000 114 -7.3502 2.00000 115 -7.0066 2.00000 116 -6.9771 2.00000 117 -6.7619 2.00000 118 -6.7533 2.00000 119 -6.6901 2.00000 120 -6.6591 2.00000 121 -6.6575 2.00000 122 -6.6315 2.00000 123 -6.3795 2.00000 124 -6.3703 2.00000 125 -6.2264 2.00000 126 -6.1803 2.00000 127 -6.1531 2.00000 128 -6.0745 2.00000 129 -5.9581 2.00000 130 -5.9493 2.00000 131 -5.9283 2.00000 132 -5.9228 2.00000 133 -5.4091 2.00000 134 -5.3564 2.00000 135 -5.2310 2.00000 136 -5.1906 2.00000 137 -4.9925 2.00000 138 -4.9663 2.00000 139 -4.8388 2.00000 140 -4.7745 2.00000 141 -4.4923 2.00000 142 -4.4639 2.00000 143 -4.3180 2.00000 144 -4.2738 2.00000 145 -4.2177 2.00000 146 -4.1958 2.00000 147 -3.9004 2.00000 148 -3.8968 2.00000 149 -3.7389 2.00000 150 -3.7253 2.00000 151 -3.6553 2.00000 152 -3.6534 2.00000 153 -3.4377 2.00000 154 -3.3953 2.00000 155 -2.4096 2.00000 156 -2.3767 2.00000 157 -2.1666 2.00000 158 -2.1201 2.00000 159 -1.8838 1.98293 160 -1.8685 1.94918 161 -1.4314 0.00000 162 -0.6860 0.00000 163 0.0199 0.00000 164 0.2354 0.00000 165 0.4578 0.00000 166 0.9353 0.00000 167 1.1699 0.00000 168 1.5222 0.00000 169 1.6230 0.00000 170 1.8256 0.00000 171 2.1448 0.00000 172 2.3261 0.00000 173 2.4104 0.00000 174 2.5143 0.00000 175 2.6378 0.00000 176 2.7207 0.00000 177 2.8001 0.00000 178 2.9027 0.00000 179 3.1011 0.00000 180 3.1560 0.00000 181 3.2419 0.00000 182 3.2819 0.00000 183 3.3155 0.00000 184 3.3277 0.00000 185 3.3590 0.00000 186 3.4010 0.00000 187 3.5057 0.00000 188 3.6610 0.00000 189 3.7780 0.00000 190 3.8356 0.00000 191 3.8571 0.00000 192 3.9578 0.00000 193 4.0606 0.00000 194 4.1272 0.00000 195 4.1446 0.00000 196 4.3701 0.00000 197 4.4654 0.00000 198 4.5026 0.00000 199 4.5682 0.00000 200 4.6305 0.00000 201 4.7118 0.00000 202 4.7496 0.00000 203 4.8262 0.00000 204 4.8524 0.00000 205 4.8939 0.00000 206 5.0274 0.00000 207 5.0635 0.00000 208 5.1739 0.00000 209 5.1836 0.00000 210 5.3204 0.00000 211 5.4121 0.00000 212 5.4332 0.00000 213 5.4889 0.00000 214 5.5083 0.00000 215 5.5971 0.00000 216 5.6045 0.00000 217 5.6761 0.00000 218 5.8099 0.00000 219 5.8242 0.00000 220 5.8757 0.00000 221 5.9273 0.00000 222 5.9287 0.00000 223 6.0087 0.00000 224 6.0935 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3368 2.00000 2 -28.3368 2.00000 3 -26.3960 2.00000 4 -26.3960 2.00000 5 -25.6386 2.00000 6 -25.6386 2.00000 7 -25.4178 2.00000 8 -25.4178 2.00000 9 -25.1408 2.00000 10 -25.1408 2.00000 11 -24.9815 2.00000 12 -24.9815 2.00000 13 -24.5079 2.00000 14 -24.5079 2.00000 15 -24.3789 2.00000 16 -24.3786 2.00000 17 -24.1802 2.00000 18 -24.1802 2.00000 19 -24.1590 2.00000 20 -24.1590 2.00000 21 -23.9264 2.00000 22 -23.9264 2.00000 23 -23.3073 2.00000 24 -23.3073 2.00000 25 -23.1085 2.00000 26 -23.1085 2.00000 27 -22.1742 2.00000 28 -22.1741 2.00000 29 -21.8082 2.00000 30 -21.8082 2.00000 31 -21.5258 2.00000 32 -21.5258 2.00000 33 -21.1935 2.00000 34 -21.1934 2.00000 35 -20.2914 2.00000 36 -20.2910 2.00000 37 -20.2269 2.00000 38 -20.2266 2.00000 39 -20.0262 2.00000 40 -20.0261 2.00000 41 -14.5263 2.00000 42 -14.5263 2.00000 43 -14.2630 2.00000 44 -14.2630 2.00000 45 -13.4426 2.00000 46 -13.4426 2.00000 47 -13.3436 2.00000 48 -13.3436 2.00000 49 -13.0492 2.00000 50 -13.0492 2.00000 51 -12.7784 2.00000 52 -12.7784 2.00000 53 -12.6371 2.00000 54 -12.6371 2.00000 55 -11.7251 2.00000 56 -11.7251 2.00000 57 -11.5334 2.00000 58 -11.5334 2.00000 59 -11.3532 2.00000 60 -11.3532 2.00000 61 -11.2351 2.00000 62 -11.2351 2.00000 63 -10.9774 2.00000 64 -10.9774 2.00000 65 -10.7514 2.00000 66 -10.7512 2.00000 67 -10.6500 2.00000 68 -10.6500 2.00000 69 -10.5666 2.00000 70 -10.5665 2.00000 71 -10.1387 2.00000 72 -10.1387 2.00000 73 -9.9828 2.00000 74 -9.9828 2.00000 75 -9.9097 2.00000 76 -9.9097 2.00000 77 -9.7125 2.00000 78 -9.7125 2.00000 79 -9.6435 2.00000 80 -9.6435 2.00000 81 -9.6166 2.00000 82 -9.6166 2.00000 83 -9.4784 2.00000 84 -9.4783 2.00000 85 -8.9578 2.00000 86 -8.9577 2.00000 87 -8.5603 2.00000 88 -8.5603 2.00000 89 -8.4352 2.00000 90 -8.4352 2.00000 91 -8.3262 2.00000 92 -8.3262 2.00000 93 -8.2830 2.00000 94 -8.2830 2.00000 95 -8.0925 2.00000 96 -8.0924 2.00000 97 -7.9894 2.00000 98 -7.9894 2.00000 99 -7.8821 2.00000 100 -7.8821 2.00000 101 -7.8356 2.00000 102 -7.8356 2.00000 103 -7.6941 2.00000 104 -7.6941 2.00000 105 -7.6552 2.00000 106 -7.6552 2.00000 107 -7.5770 2.00000 108 -7.5770 2.00000 109 -7.5564 2.00000 110 -7.5564 2.00000 111 -7.5180 2.00000 112 -7.5178 2.00000 113 -7.3543 2.00000 114 -7.3542 2.00000 115 -7.0701 2.00000 116 -7.0700 2.00000 117 -6.8196 2.00000 118 -6.8196 2.00000 119 -6.6807 2.00000 120 -6.6807 2.00000 121 -6.6078 2.00000 122 -6.6077 2.00000 123 -6.4199 2.00000 124 -6.4198 2.00000 125 -6.1214 2.00000 126 -6.1213 2.00000 127 -6.0787 2.00000 128 -6.0787 2.00000 129 -5.9647 2.00000 130 -5.9647 2.00000 131 -5.8620 2.00000 132 -5.8620 2.00000 133 -5.3233 2.00000 134 -5.3233 2.00000 135 -5.2281 2.00000 136 -5.2281 2.00000 137 -4.9866 2.00000 138 -4.9865 2.00000 139 -4.7717 2.00000 140 -4.7717 2.00000 141 -4.4675 2.00000 142 -4.4675 2.00000 143 -4.3138 2.00000 144 -4.3138 2.00000 145 -4.2118 2.00000 146 -4.2117 2.00000 147 -3.8933 2.00000 148 -3.8930 2.00000 149 -3.7219 2.00000 150 -3.7216 2.00000 151 -3.6725 2.00000 152 -3.6723 2.00000 153 -3.4208 2.00000 154 -3.4208 2.00000 155 -2.3962 2.00000 156 -2.3959 2.00000 157 -2.1467 2.00000 158 -2.1464 2.00000 159 -1.8735 1.96374 160 -1.8731 1.96267 161 -1.3733 0.00000 162 -1.3733 0.00000 163 0.3035 0.00000 164 0.3035 0.00000 165 1.0967 0.00000 166 1.0967 0.00000 167 1.1617 0.00000 168 1.1617 0.00000 169 1.6843 0.00000 170 1.6843 0.00000 171 2.0016 0.00000 172 2.0016 0.00000 173 2.4556 0.00000 174 2.4556 0.00000 175 2.7339 0.00000 176 2.7339 0.00000 177 2.9302 0.00000 178 2.9302 0.00000 179 3.1054 0.00000 180 3.1054 0.00000 181 3.1946 0.00000 182 3.1946 0.00000 183 3.2676 0.00000 184 3.2676 0.00000 185 3.3724 0.00000 186 3.3724 0.00000 187 3.6127 0.00000 188 3.6128 0.00000 189 3.7242 0.00000 190 3.7242 0.00000 191 3.9649 0.00000 192 3.9649 0.00000 193 4.2284 0.00000 194 4.2284 0.00000 195 4.2942 0.00000 196 4.2942 0.00000 197 4.4211 0.00000 198 4.4211 0.00000 199 4.4838 0.00000 200 4.4838 0.00000 201 4.7149 0.00000 202 4.7151 0.00000 203 4.8157 0.00000 204 4.8158 0.00000 205 4.9554 0.00000 206 4.9555 0.00000 207 5.0559 0.00000 208 5.0559 0.00000 209 5.0968 0.00000 210 5.0969 0.00000 211 5.3334 0.00000 212 5.3334 0.00000 213 5.4580 0.00000 214 5.4581 0.00000 215 5.6286 0.00000 216 5.6286 0.00000 217 5.7106 0.00000 218 5.7106 0.00000 219 5.7449 0.00000 220 5.7449 0.00000 221 5.8891 0.00000 222 5.8891 0.00000 223 5.9231 0.00000 224 5.9232 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3354 2.00000 2 -28.3336 2.00000 3 -26.3962 2.00000 4 -26.3954 2.00000 5 -25.6481 2.00000 6 -25.6253 2.00000 7 -25.4266 2.00000 8 -25.4180 2.00000 9 -25.1464 2.00000 10 -25.1245 2.00000 11 -25.0346 2.00000 12 -24.9555 2.00000 13 -24.5729 2.00000 14 -24.5634 2.00000 15 -24.3783 2.00000 16 -24.3776 2.00000 17 -24.2302 2.00000 18 -24.2221 2.00000 19 -24.0645 2.00000 20 -24.0310 2.00000 21 -23.9392 2.00000 22 -23.8844 2.00000 23 -23.3116 2.00000 24 -23.3089 2.00000 25 -23.1120 2.00000 26 -23.1010 2.00000 27 -22.1714 2.00000 28 -22.1711 2.00000 29 -21.8409 2.00000 30 -21.8309 2.00000 31 -21.5185 2.00000 32 -21.4818 2.00000 33 -21.2174 2.00000 34 -21.1615 2.00000 35 -20.3004 2.00000 36 -20.2770 2.00000 37 -20.2467 2.00000 38 -20.2375 2.00000 39 -20.0429 2.00000 40 -19.9945 2.00000 41 -14.6169 2.00000 42 -14.5729 2.00000 43 -14.2685 2.00000 44 -14.2576 2.00000 45 -13.6103 2.00000 46 -13.4641 2.00000 47 -13.3156 2.00000 48 -13.3039 2.00000 49 -13.0919 2.00000 50 -13.0698 2.00000 51 -12.9120 2.00000 52 -12.8423 2.00000 53 -12.5826 2.00000 54 -12.4030 2.00000 55 -11.7429 2.00000 56 -11.6405 2.00000 57 -11.5420 2.00000 58 -11.5299 2.00000 59 -11.3359 2.00000 60 -11.2277 2.00000 61 -11.1715 2.00000 62 -11.0576 2.00000 63 -10.9837 2.00000 64 -10.9322 2.00000 65 -10.7833 2.00000 66 -10.7326 2.00000 67 -10.7313 2.00000 68 -10.6391 2.00000 69 -10.5157 2.00000 70 -10.4733 2.00000 71 -10.1077 2.00000 72 -10.0568 2.00000 73 -9.9752 2.00000 74 -9.9679 2.00000 75 -9.9475 2.00000 76 -9.9267 2.00000 77 -9.8493 2.00000 78 -9.7733 2.00000 79 -9.6979 2.00000 80 -9.6145 2.00000 81 -9.6076 2.00000 82 -9.5382 2.00000 83 -9.4525 2.00000 84 -9.4065 2.00000 85 -9.0309 2.00000 86 -9.0087 2.00000 87 -8.6677 2.00000 88 -8.5524 2.00000 89 -8.4659 2.00000 90 -8.4620 2.00000 91 -8.4082 2.00000 92 -8.3160 2.00000 93 -8.2069 2.00000 94 -8.1506 2.00000 95 -8.1429 2.00000 96 -8.0335 2.00000 97 -8.0040 2.00000 98 -7.9809 2.00000 99 -7.9636 2.00000 100 -7.9586 2.00000 101 -7.8541 2.00000 102 -7.8215 2.00000 103 -7.7287 2.00000 104 -7.7268 2.00000 105 -7.6937 2.00000 106 -7.6539 2.00000 107 -7.6017 2.00000 108 -7.5526 2.00000 109 -7.5215 2.00000 110 -7.5080 2.00000 111 -7.4991 2.00000 112 -7.4684 2.00000 113 -7.4120 2.00000 114 -7.3344 2.00000 115 -7.1242 2.00000 116 -7.0390 2.00000 117 -6.8728 2.00000 118 -6.7499 2.00000 119 -6.6859 2.00000 120 -6.6661 2.00000 121 -6.6254 2.00000 122 -6.5555 2.00000 123 -6.4365 2.00000 124 -6.2655 2.00000 125 -6.2047 2.00000 126 -6.1976 2.00000 127 -6.1470 2.00000 128 -6.1407 2.00000 129 -5.9640 2.00000 130 -5.9593 2.00000 131 -5.9258 2.00000 132 -5.9089 2.00000 133 -5.4358 2.00000 134 -5.3188 2.00000 135 -5.2155 2.00000 136 -5.1743 2.00000 137 -4.9776 2.00000 138 -4.9633 2.00000 139 -4.8432 2.00000 140 -4.8050 2.00000 141 -4.5101 2.00000 142 -4.4293 2.00000 143 -4.3437 2.00000 144 -4.2786 2.00000 145 -4.2122 2.00000 146 -4.1839 2.00000 147 -3.9050 2.00000 148 -3.8880 2.00000 149 -3.7654 2.00000 150 -3.7036 2.00000 151 -3.6799 2.00000 152 -3.6511 2.00000 153 -3.4207 2.00000 154 -3.3976 2.00000 155 -2.4285 2.00000 156 -2.3687 2.00000 157 -2.1687 2.00000 158 -2.1105 2.00000 159 -1.8777 1.97311 160 -1.8710 1.95685 161 -1.1315 0.00000 162 -1.0605 0.00000 163 -0.1054 0.00000 164 0.0596 0.00000 165 0.7763 0.00000 166 0.9948 0.00000 167 1.3641 0.00000 168 1.5822 0.00000 169 1.8084 0.00000 170 1.8911 0.00000 171 2.0274 0.00000 172 2.0784 0.00000 173 2.5155 0.00000 174 2.5290 0.00000 175 2.6067 0.00000 176 2.7497 0.00000 177 2.8104 0.00000 178 2.8426 0.00000 179 3.0121 0.00000 180 3.0554 0.00000 181 3.1931 0.00000 182 3.2313 0.00000 183 3.2707 0.00000 184 3.3230 0.00000 185 3.3876 0.00000 186 3.3921 0.00000 187 3.6026 0.00000 188 3.6081 0.00000 189 3.7033 0.00000 190 3.7360 0.00000 191 3.8436 0.00000 192 3.8494 0.00000 193 4.0952 0.00000 194 4.1892 0.00000 195 4.3020 0.00000 196 4.3275 0.00000 197 4.4317 0.00000 198 4.4844 0.00000 199 4.5679 0.00000 200 4.6005 0.00000 201 4.7255 0.00000 202 4.8249 0.00000 203 4.8513 0.00000 204 4.9479 0.00000 205 4.9793 0.00000 206 4.9794 0.00000 207 5.0364 0.00000 208 5.1567 0.00000 209 5.2574 0.00000 210 5.3108 0.00000 211 5.3951 0.00000 212 5.4018 0.00000 213 5.4992 0.00000 214 5.5141 0.00000 215 5.5723 0.00000 216 5.6285 0.00000 217 5.6735 0.00000 218 5.6943 0.00000 219 5.7735 0.00000 220 5.8279 0.00000 221 5.8502 0.00000 222 5.9148 0.00000 223 5.9732 0.00000 224 5.9784 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.959 -0.002 0.011 -0.007 -0.005 0.023 -0.015 -0.001 -0.002 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.007 -0.042 0.025 -0.001 0.005 -0.004 0.007 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.042 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.025 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.001 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.008 0.002 0.012 0.010 0.013 -0.001 -0.002 0.002 0.001 0.000 -0.000 -0.000 0.008 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289240 Edisp (eV): -5.26306 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78937.72125 79152.49920-85695.96198 -322.05110 514.62145 137.18834 Hartree 83728.94145 83993.29130-78049.34620 -130.26257 241.23571 105.55908 E(xc) -1470.21851 -1470.33733 -1473.24637 -0.94575 1.46771 0.25140 Local ************************159394.29844 404.78068 -690.19892 -243.82708 n-local -843.92946 -837.04557 -853.82865 -2.55011 1.83800 0.70026 augment 206.50622 210.31399 219.10743 3.06731 -4.33003 0.18210 Kinetic 6060.02775 6100.85994 6249.58489 48.01616 -64.30109 -0.29159 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71501 -6.69314 -5.86355 0.03288 0.12583 -0.06490 ------------------------------------------------------------------------------------- Total 3.43923 -2.15649 -2.51734 0.08750 0.45867 -0.30237 in kB 2.96875 -1.86149 -2.17297 0.07553 0.39592 -0.26101 external pressure = -0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.380E+01 -.354E+00 0.148E+03 -.299E+01 0.614E+00 -.149E+03 -.886E+00 -.264E+00 0.142E+01 -.422E-03 0.722E-03 0.220E-02 0.380E+01 -.353E+00 0.148E+03 -.299E+01 0.614E+00 -.149E+03 -.886E+00 -.264E+00 0.142E+01 -.221E-03 -.302E-03 0.215E-02 0.220E+01 -.226E+01 -.278E+03 -.247E+01 0.170E+01 0.277E+03 0.292E+00 0.566E+00 0.126E+01 0.432E-04 0.487E-04 0.121E-02 0.220E+01 -.226E+01 -.278E+03 -.247E+01 0.170E+01 0.277E+03 0.292E+00 0.566E+00 0.126E+01 0.441E-04 0.282E-04 0.121E-02 -.620E+01 -.114E+02 -.289E+03 0.487E+01 0.129E+02 0.284E+03 0.133E+01 -.147E+01 0.540E+01 0.169E-03 0.522E-03 -.699E-03 0.535E+01 0.417E+01 0.993E+03 -.676E+01 -.677E+01 -.999E+03 0.143E+01 0.264E+01 0.633E+01 0.554E-03 0.151E-02 0.125E-02 -.620E+01 -.114E+02 -.289E+03 0.487E+01 0.129E+02 0.284E+03 0.133E+01 -.147E+01 0.540E+01 0.139E-03 0.353E-03 -.875E-03 0.535E+01 0.417E+01 0.993E+03 -.676E+01 -.677E+01 -.999E+03 0.143E+01 0.264E+01 0.633E+01 0.302E-04 0.167E-02 0.820E-02 -.186E+03 0.104E+03 -.196E+03 0.222E+03 -.125E+03 0.187E+03 -.353E+02 0.207E+02 0.905E+01 -.124E-02 -.232E-02 -.398E-03 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.325E+02 -.280E+02 0.162E+02 -.264E-02 0.108E-01 0.465E-02 -.186E+03 0.104E+03 -.196E+03 0.222E+03 -.125E+03 0.187E+03 -.353E+02 0.207E+02 0.905E+01 -.125E-02 -.226E-02 -.145E-03 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.325E+02 -.280E+02 0.162E+02 0.145E-02 0.461E-02 0.438E-02 -.327E+02 -.990E+02 -.836E+03 0.364E+02 0.112E+03 0.868E+03 -.374E+01 -.125E+02 -.316E+02 -.222E-02 0.769E-04 -.174E-02 -.712E+01 0.227E+03 0.127E+04 0.843E+01 -.267E+03 -.130E+04 -.132E+01 0.405E+02 0.354E+02 -.826E-03 0.466E-02 -.499E-02 -.327E+02 -.990E+02 -.836E+03 0.364E+02 0.112E+03 0.868E+03 -.374E+01 -.125E+02 -.316E+02 -.223E-02 -.178E-04 -.179E-02 -.712E+01 0.227E+03 0.127E+04 0.843E+01 -.267E+03 -.130E+04 -.132E+01 0.405E+02 0.354E+02 -.709E-03 -.219E-02 -.713E-02 0.787E+01 -.187E+03 0.710E+02 -.995E+01 0.225E+03 -.105E+03 0.208E+01 -.374E+02 0.339E+02 0.906E-03 -.685E-02 -.900E-04 0.563E+02 0.105E+03 0.492E+03 -.614E+02 -.119E+03 -.462E+03 0.510E+01 0.135E+02 -.296E+02 0.103E-02 0.145E-02 0.203E-02 0.787E+01 -.187E+03 0.710E+02 -.995E+01 0.225E+03 -.105E+03 0.208E+01 -.374E+02 0.339E+02 0.830E-03 -.733E-02 -.133E-03 0.563E+02 0.105E+03 0.492E+03 -.614E+02 -.119E+03 -.462E+03 0.510E+01 0.135E+02 -.296E+02 -.217E-03 -.222E-02 0.935E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.534E+01 -.457E-03 -.184E-02 -.298E-02 -.240E+03 -.977E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 0.284E-02 0.188E-02 0.365E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.534E+01 -.496E-03 -.186E-02 -.326E-02 -.240E+03 -.977E+02 0.104E+04 0.275E+03 0.116E+03 -.104E+04 -.349E+02 -.188E+02 0.710E+01 0.729E-02 0.597E-02 0.514E-02 -.160E+02 -.235E+02 0.221E+03 0.671E+01 0.251E+02 -.260E+03 0.931E+01 -.160E+01 0.385E+02 -.554E-03 0.452E-02 -.245E-03 0.212E+02 0.359E+02 0.587E+03 -.136E+02 -.468E+02 -.560E+03 -.764E+01 0.110E+02 -.266E+02 -.255E-02 0.560E-02 0.121E-01 -.160E+02 -.235E+02 0.221E+03 0.671E+01 0.251E+02 -.260E+03 0.931E+01 -.160E+01 0.385E+02 -.785E-03 0.351E-02 0.310E-03 0.212E+02 0.359E+02 0.587E+03 -.136E+02 -.468E+02 -.560E+03 -.764E+01 0.110E+02 -.266E+02 0.483E-04 0.451E-03 0.112E-01 -.346E+02 0.294E+02 0.696E+02 0.721E+02 -.382E+02 -.502E+02 -.375E+02 0.877E+01 -.194E+02 0.534E-02 -.104E-01 0.711E-02 0.521E+02 -.560E+02 0.769E+03 -.772E+02 0.662E+02 -.761E+03 0.251E+02 -.102E+02 -.833E+01 -.346E-03 0.151E-02 0.254E-02 -.346E+02 0.294E+02 0.696E+02 0.721E+02 -.382E+02 -.502E+02 -.375E+02 0.877E+01 -.194E+02 0.508E-02 -.933E-02 0.671E-02 0.521E+02 -.560E+02 0.769E+03 -.772E+02 0.662E+02 -.761E+03 0.251E+02 -.102E+02 -.833E+01 0.178E-02 0.851E-02 0.215E-02 0.503E+02 -.264E+02 0.183E+03 -.714E+02 0.404E+02 -.155E+03 0.211E+02 -.141E+02 -.286E+02 0.689E-03 0.498E-02 0.496E-02 -.549E+02 -.814E+01 0.508E+03 0.403E+02 -.659E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 -.898E-03 -.450E-03 0.766E-02 0.503E+02 -.264E+02 0.183E+03 -.714E+02 0.404E+02 -.155E+03 0.211E+02 -.141E+02 -.286E+02 0.739E-03 0.413E-02 0.236E-02 -.549E+02 -.814E+01 0.508E+03 0.403E+02 -.659E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 0.954E-03 -.757E-03 0.107E-01 0.703E+01 -.159E+01 -.749E+03 -.240E+02 0.303E+01 0.776E+03 0.170E+02 -.143E+01 -.272E+02 -.494E-02 0.516E-03 0.327E-02 0.135E+02 0.625E+01 -.108E+04 -.304E+02 0.128E+02 0.111E+04 0.169E+02 -.191E+02 -.277E+02 -.500E-03 0.490E-02 0.359E-02 0.703E+01 -.159E+01 -.749E+03 -.240E+02 0.303E+01 0.776E+03 0.170E+02 -.143E+01 -.272E+02 -.494E-02 0.441E-03 0.331E-02 0.135E+02 0.625E+01 -.108E+04 -.304E+02 0.128E+02 0.111E+04 0.169E+02 -.191E+02 -.277E+02 -.501E-03 0.487E-02 0.356E-02 0.543E+01 0.102E+01 -.806E+03 0.870E+01 0.130E+01 0.834E+03 -.142E+02 -.230E+01 -.277E+02 -.543E-02 -.272E-02 0.349E-02 -.308E+02 0.186E+02 -.106E+04 0.672E+02 -.111E+02 0.107E+04 -.365E+02 -.751E+01 -.113E+02 0.384E-02 -.630E-02 0.396E-02 0.543E+01 0.102E+01 -.806E+03 0.870E+01 0.130E+01 0.834E+03 -.142E+02 -.230E+01 -.277E+02 -.544E-02 -.266E-02 0.345E-02 -.308E+02 0.186E+02 -.106E+04 0.672E+02 -.111E+02 0.107E+04 -.365E+02 -.751E+01 -.113E+02 0.384E-02 -.627E-02 0.399E-02 -.192E+02 -.441E+02 -.109E+04 0.374E+02 0.546E+02 0.105E+04 -.182E+02 -.104E+02 0.364E+02 -.526E-02 -.119E-03 0.553E-02 0.657E+01 -.756E+01 -.419E+03 -.527E+01 0.197E+02 0.445E+03 -.131E+01 -.121E+02 -.256E+02 -.407E-02 0.127E-02 0.399E-02 -.192E+02 -.441E+02 -.109E+04 0.374E+02 0.546E+02 0.105E+04 -.182E+02 -.104E+02 0.364E+02 -.527E-02 -.102E-03 0.552E-02 0.657E+01 -.756E+01 -.419E+03 -.527E+01 0.197E+02 0.445E+03 -.131E+01 -.121E+02 -.256E+02 -.408E-02 0.140E-02 0.415E-02 0.139E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.234E+01 -.539E+01 -.581E+01 -.111E-03 0.602E-04 0.768E-05 0.226E+01 0.154E+02 0.174E+03 -.441E+00 -.185E+02 -.179E+03 -.183E+01 0.302E+01 0.486E+01 -.801E-03 0.952E-03 0.174E-02 0.139E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.234E+01 -.539E+01 -.581E+01 -.125E-03 -.520E-05 0.101E-03 0.226E+01 0.154E+02 0.174E+03 -.441E+00 -.185E+02 -.179E+03 -.183E+01 0.302E+01 0.486E+01 0.199E-03 -.385E-03 0.103E-02 -.459E+02 0.342E+02 -.124E+01 0.516E+02 -.392E+02 0.450E+01 -.569E+01 0.499E+01 -.322E+01 -.176E-03 0.195E-03 0.283E-03 0.384E+02 -.224E+02 0.129E+03 -.434E+02 0.274E+02 -.131E+03 0.503E+01 -.500E+01 0.188E+01 0.348E-03 -.643E-04 0.124E-02 -.459E+02 0.342E+02 -.124E+01 0.516E+02 -.392E+02 0.450E+01 -.569E+01 0.499E+01 -.322E+01 -.218E-03 0.345E-04 0.323E-03 0.384E+02 -.224E+02 0.129E+03 -.434E+02 0.274E+02 -.131E+03 0.503E+01 -.500E+01 0.188E+01 0.663E-03 -.110E-02 0.181E-02 0.514E+02 0.515E+02 0.539E+02 -.570E+02 -.569E+02 -.568E+02 0.559E+01 0.539E+01 0.294E+01 0.624E-03 -.230E-03 0.839E-03 -.367E+02 -.217E+02 0.115E+03 0.431E+02 0.254E+02 -.114E+03 -.631E+01 -.360E+01 -.618E+00 -.650E-03 -.563E-03 0.135E-02 0.514E+02 0.515E+02 0.539E+02 -.570E+02 -.569E+02 -.568E+02 0.559E+01 0.539E+01 0.294E+01 0.579E-03 -.475E-05 0.813E-03 -.367E+02 -.217E+02 0.115E+03 0.431E+02 0.254E+02 -.114E+03 -.631E+01 -.360E+01 -.618E+00 -.466E-04 0.412E-03 0.784E-03 0.343E+02 -.607E+02 0.208E+02 -.378E+02 0.681E+02 -.213E+02 0.347E+01 -.736E+01 0.543E+00 0.222E-03 -.245E-03 0.685E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.835E+00 0.582E+01 0.458E+01 -.171E-03 -.718E-03 0.689E-03 0.343E+02 -.607E+02 0.208E+02 -.378E+02 0.681E+02 -.213E+02 0.347E+01 -.736E+01 0.543E+00 0.184E-03 -.119E-03 0.505E-03 -.113E+02 0.261E+02 0.192E+03 0.121E+02 -.320E+02 -.196E+03 -.835E+00 0.582E+01 0.458E+01 0.401E-03 0.114E-02 0.792E-03 -.681E+02 -.978E+01 0.658E+02 0.758E+02 0.995E+01 -.682E+02 -.760E+01 -.167E+00 0.230E+01 0.560E-03 0.308E-03 0.105E-02 -.162E+01 -.257E+01 0.159E+03 -.138E+01 0.308E+01 -.163E+03 0.302E+01 -.492E+00 0.458E+01 -.630E-04 -.140E-04 0.922E-03 -.681E+02 -.978E+01 0.658E+02 0.758E+02 0.995E+01 -.682E+02 -.760E+01 -.167E+00 0.230E+01 0.457E-03 0.114E-03 0.555E-03 -.162E+01 -.257E+01 0.159E+03 -.138E+01 0.308E+01 -.163E+03 0.302E+01 -.492E+00 0.458E+01 0.869E-03 -.574E-04 0.202E-02 0.301E+02 0.315E+02 0.829E+02 -.324E+02 -.358E+02 -.869E+02 0.234E+01 0.426E+01 0.397E+01 -.293E-03 0.585E-04 0.124E-02 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 -.142E-03 -.189E-03 0.111E-02 0.301E+02 0.315E+02 0.829E+02 -.324E+02 -.358E+02 -.869E+02 0.234E+01 0.426E+01 0.397E+01 -.217E-03 0.757E-04 0.504E-03 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.417E+01 0.132E+01 -.767E-04 -.718E-05 0.145E-02 0.512E+01 -.165E+02 -.445E+02 -.642E+01 0.205E+02 0.392E+02 0.133E+01 -.395E+01 0.531E+01 -.837E-04 -.424E-04 0.416E-03 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.689E+00 0.751E+01 0.195E+01 -.972E-04 -.257E-03 0.613E-03 0.512E+01 -.165E+02 -.445E+02 -.642E+01 0.205E+02 0.392E+02 0.133E+01 -.395E+01 0.531E+01 -.845E-04 -.558E-04 0.436E-03 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.689E+00 0.751E+01 0.195E+01 -.974E-04 -.258E-03 0.605E-03 -.495E+02 0.142E+02 -.984E+02 0.556E+02 -.180E+02 0.967E+02 -.611E+01 0.385E+01 0.161E+01 -.820E-04 0.813E-05 0.423E-03 -.478E+02 -.157E+02 -.141E+03 0.537E+02 0.178E+02 0.137E+03 -.578E+01 -.214E+01 0.366E+01 0.454E-04 0.228E-03 0.635E-03 -.495E+02 0.142E+02 -.984E+02 0.556E+02 -.180E+02 0.967E+02 -.611E+01 0.385E+01 0.161E+01 -.833E-04 -.831E-05 0.428E-03 -.478E+02 -.157E+02 -.141E+03 0.537E+02 0.178E+02 0.137E+03 -.578E+01 -.214E+01 0.366E+01 0.464E-04 0.223E-03 0.626E-03 0.416E+02 0.184E+02 -.111E+03 -.471E+02 -.223E+02 0.109E+03 0.551E+01 0.394E+01 0.151E+01 0.360E-04 -.170E-05 0.431E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.207E+03 0.746E+01 -.308E+01 -.218E+01 -.419E-03 -.453E-04 0.770E-03 0.416E+02 0.184E+02 -.111E+03 -.471E+02 -.223E+02 0.109E+03 0.551E+01 0.394E+01 0.151E+01 0.365E-04 0.139E-04 0.428E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.207E+03 0.746E+01 -.308E+01 -.218E+01 -.420E-03 -.418E-04 0.774E-03 -.362E+01 -.171E+02 -.510E+02 0.471E+01 0.212E+02 0.455E+02 -.111E+01 -.404E+01 0.541E+01 -.679E-04 0.483E-04 -.671E-04 0.429E+01 0.498E+02 -.131E+03 -.583E+01 -.558E+02 0.127E+03 0.154E+01 0.599E+01 0.387E+01 0.103E-03 -.119E-03 0.818E-03 -.362E+01 -.171E+02 -.510E+02 0.471E+01 0.212E+02 0.455E+02 -.111E+01 -.404E+01 0.541E+01 -.700E-04 0.618E-04 -.859E-04 0.429E+01 0.498E+02 -.131E+03 -.583E+01 -.558E+02 0.127E+03 0.154E+01 0.599E+01 0.387E+01 0.103E-03 -.121E-03 0.825E-03 0.650E+02 -.431E+02 -.220E+03 -.714E+02 0.472E+02 0.224E+03 0.644E+01 -.413E+01 -.346E+01 0.103E-03 -.139E-03 0.343E-03 0.385E+02 0.633E+01 -.641E+01 -.451E+02 -.744E+01 0.212E+01 0.664E+01 0.110E+01 0.423E+01 -.159E-03 0.120E-03 0.239E-03 0.650E+02 -.431E+02 -.220E+03 -.714E+02 0.472E+02 0.224E+03 0.644E+01 -.413E+01 -.346E+01 0.103E-03 -.138E-03 0.342E-03 0.385E+02 0.633E+01 -.641E+01 -.451E+02 -.744E+01 0.212E+01 0.664E+01 0.110E+01 0.423E+01 -.166E-03 0.147E-03 0.277E-03 -.311E+02 0.517E+02 -.240E+03 0.342E+02 -.574E+02 0.245E+03 -.308E+01 0.569E+01 -.535E+01 -.313E-03 0.357E-04 0.509E-03 -.318E+02 0.220E+02 -.100E+02 0.380E+02 -.246E+02 0.620E+01 -.625E+01 0.265E+01 0.380E+01 0.136E-03 -.281E-04 0.916E-04 -.311E+02 0.517E+02 -.240E+03 0.342E+02 -.574E+02 0.245E+03 -.308E+01 0.569E+01 -.535E+01 -.313E-03 0.348E-04 0.509E-03 -.318E+02 0.220E+02 -.100E+02 0.380E+02 -.246E+02 0.620E+01 -.625E+01 0.265E+01 0.380E+01 0.136E-03 -.493E-04 0.457E-04 ----------------------------------------------------------------------------------------------- 0.234E+02 0.525E+02 0.109E+03 -.540E-12 -.451E-12 -.331E-11 -.234E+02 -.525E+02 -.109E+03 -.205E-01 0.139E-01 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15626 -0.10254 15.12255 -0.057136 -0.000333 0.037949 3.44898 4.84775 15.12255 -0.057136 -0.000333 0.037949 6.93095 9.12096 21.18767 0.019158 -0.012221 0.034100 3.32571 4.17067 21.18767 0.019158 -0.012221 0.034100 3.17374 8.15995 18.91040 0.008862 0.066181 -0.059109 3.82943 1.60196 12.61025 0.026906 0.040653 0.028662 6.77898 3.20965 18.91040 0.008862 0.066181 -0.059109 0.22419 6.55226 12.61025 0.026906 0.040653 0.028662 0.82244 2.41595 18.72987 0.027293 -0.020692 -0.016964 6.36245 7.53871 12.36116 0.014065 -0.017904 0.021280 4.42767 7.36625 18.72987 0.027293 -0.020692 -0.016964 2.75722 2.58842 12.36116 0.014065 -0.017904 0.021280 3.25120 8.79744 20.32811 0.005531 0.013517 0.006707 3.86380 0.49722 11.68626 -0.009588 -0.043167 -0.016327 6.85643 3.84714 20.32811 0.005531 0.013517 0.006707 0.25857 5.44752 11.68626 -0.009588 -0.043167 -0.016327 3.04910 9.22376 17.93938 0.005315 -0.077247 0.066695 3.60171 1.02071 14.05927 -0.007961 0.007155 -0.029172 6.65434 4.27347 17.93938 0.005315 -0.077247 0.066695 -0.00352 5.97100 14.05927 -0.007961 0.007155 -0.029172 2.02504 7.21874 18.92487 -0.011308 0.013556 -0.011461 5.15727 2.32519 12.69884 -0.001896 0.016051 -0.000351 5.63027 2.26844 18.92487 -0.011308 0.013556 -0.011461 1.55204 7.27549 12.69884 -0.001896 0.016051 -0.000351 1.24522 0.73894 16.44369 -0.025285 0.008921 -0.010409 5.38662 8.87361 14.29084 0.006937 0.033908 0.011498 4.85046 5.68923 16.44369 -0.025285 0.008921 -0.010409 1.78139 3.92332 14.29084 0.006937 0.033908 0.011498 2.00571 5.06359 16.77659 -0.038354 0.015057 -0.020932 4.86344 4.72370 13.76284 0.007965 -0.008842 -0.019624 5.61095 0.11329 16.77659 -0.038354 0.015057 -0.020932 1.25820 9.67400 13.76284 0.007965 -0.008842 -0.019624 0.52212 7.79997 15.84781 -0.031179 -0.026582 0.002804 6.62811 1.92836 14.71100 -0.002399 -0.017859 0.027654 4.12736 2.84967 15.84781 -0.031179 -0.026582 0.002804 3.02288 6.87865 14.71100 -0.002399 -0.017859 0.027654 1.19566 0.63080 20.58592 -0.002694 0.003956 -0.009928 1.31114 7.93436 21.91786 -0.029882 -0.008473 0.016793 4.80089 5.58109 20.58592 -0.002694 0.003956 -0.009928 4.91637 2.98406 21.91786 -0.029882 -0.008473 0.016793 1.71894 5.41366 20.77731 -0.019662 0.008034 -0.005201 2.00148 2.76497 22.07145 -0.027598 -0.021263 -0.012487 5.32418 0.46337 20.77731 -0.019662 0.008034 -0.005201 5.60672 7.71527 22.07145 -0.027598 -0.021263 -0.012487 3.44584 5.07407 23.14440 -0.025368 -0.006285 0.014998 3.25435 3.25220 19.42303 -0.010197 0.006367 0.041232 7.05108 0.12378 23.14440 -0.025368 -0.006285 0.014998 6.85959 8.20250 19.42303 -0.010197 0.006367 0.041232 0.97895 1.36142 17.14597 -0.011705 -0.001211 -0.028046 5.70751 8.35825 13.45173 0.001769 -0.021881 -0.017861 4.58419 6.31172 17.14597 -0.011705 -0.001211 -0.028046 2.10228 3.40795 13.45173 0.001769 -0.021881 -0.017861 1.91523 0.15379 16.84944 0.018205 -0.006042 0.011324 4.70698 9.55950 14.02259 0.006026 -0.007119 0.005244 5.52047 5.10408 16.84944 0.018205 -0.006042 0.011324 1.10175 4.60920 14.02259 0.006026 -0.007119 0.005244 1.33311 4.44533 16.42833 -0.007797 0.008118 0.008014 5.73583 5.20504 13.84280 0.023335 0.034491 0.013332 4.93834 9.39562 16.42833 -0.007797 0.008118 0.008014 2.13059 0.25474 13.84280 0.023335 0.034491 0.013332 1.57052 5.94075 16.70069 0.024576 -0.012744 0.008295 4.98988 3.93777 13.16097 -0.022599 -0.040761 -0.019019 5.17575 0.99045 16.70069 0.024576 -0.012744 0.008295 1.38465 8.88807 13.16097 -0.022599 -0.040761 -0.019019 1.46541 7.81688 15.55758 0.054006 0.021844 -0.016891 6.05447 2.03700 13.84037 0.010493 0.009524 -0.031196 5.07065 2.86658 15.55758 0.054006 0.021844 -0.016891 2.44924 6.98729 13.84037 0.010493 0.009524 -0.031196 0.16332 7.09954 15.17965 -0.007627 -0.005084 0.012724 0.24157 2.43684 14.54071 0.003930 0.005901 -0.012598 3.76855 2.14924 15.17965 -0.007627 -0.005084 0.012724 3.84680 7.38714 14.54071 0.003930 0.005901 -0.012598 1.00414 1.22412 19.78259 0.020392 -0.005317 0.000915 1.23096 6.98211 21.65715 -0.006033 -0.007349 0.022988 4.60937 6.17442 19.78259 0.020392 -0.005317 0.000915 4.83619 2.03182 21.65715 -0.006033 -0.007349 0.022988 2.01829 0.11023 20.35769 0.011364 -0.011883 -0.008939 2.11739 8.22324 21.39143 0.025673 -0.016206 0.011276 5.62352 5.06052 20.35769 0.011364 -0.011883 -0.008939 5.72263 3.27295 21.39143 0.025673 -0.016206 0.011276 0.91804 4.84237 20.54395 0.013976 0.023105 0.015412 1.12882 3.11700 22.31690 -0.011550 0.043483 -0.017185 4.52327 -0.10792 20.54395 0.013976 0.023105 0.015412 4.73406 8.06729 22.31690 -0.011550 0.043483 -0.017185 1.87704 6.01308 19.97354 -0.005219 0.006659 -0.009067 1.77028 1.94876 21.53478 0.017639 -0.016152 0.031352 5.48227 1.06279 19.97354 -0.005219 0.006659 -0.009067 5.37552 6.89906 21.53478 0.017639 -0.016152 0.031352 2.69851 5.53285 23.56613 0.010025 -0.002210 -0.024700 2.43538 3.10802 18.89366 -0.015387 0.000357 -0.029861 6.30375 0.58255 23.56613 0.010025 -0.002210 -0.024700 6.04061 8.05832 18.89366 -0.015387 0.000357 -0.029861 0.17454 -0.52926 23.78572 0.008283 0.009909 -0.007640 0.43986 7.86213 18.93477 0.016700 0.018082 -0.016281 3.77977 4.42103 23.78572 0.008283 0.009909 -0.007640 4.04509 2.91183 18.93477 0.016700 0.018082 -0.016281 ----------------------------------------------------------------------------------- total drift: 0.003099 -0.000514 0.000535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6138572404 eV energy without entropy= -504.6034523028 energy(sigma->0) = -504.60865477 d Force = 0.3585672E-03[-0.827E-05, 0.725E-03] d Energy = 0.3501511E-03 0.842E-05 d Force =-0.1052630E+01[-0.104E+01,-0.107E+01] d Ewald =-0.1052635E+01 0.500E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8784180E-03 (-0.7653147E-01) number of electron 319.9999995 magnetization augmentation part 24.2881822 magnetization free energy = -0.499349918442E+03 energy without entropy= -0.499339933271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1475696E-02 (-0.1571320E-02) number of electron 319.9999995 magnetization augmentation part 24.2840680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 0.8894 free energy = -0.499351394138E+03 energy without entropy= -0.499340036898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7618116E-04 (-0.5221867E-04) number of electron 319.9999995 magnetization augmentation part 24.2932420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.0111 0.4229 free energy = -0.499351470320E+03 energy without entropy= -0.499343465434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1787861E-03 (-0.2274681E-04) number of electron 319.9999995 magnetization augmentation part 24.2850356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.0300 0.9560 0.2801 free energy = -0.499351291533E+03 energy without entropy= -0.499340045162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1574275E-04 (-0.3089824E-04) number of electron 319.9999995 magnetization augmentation part 24.2883642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 2.1652 0.9392 0.5046 0.2762 free energy = -0.499351275791E+03 energy without entropy= -0.499341141984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1179565E-04 (-0.2894272E-04) number of electron 319.9999995 magnetization augmentation part 24.2878343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 2.2369 1.0532 1.0532 0.2757 0.3472 free energy = -0.499351263995E+03 energy without entropy= -0.499340967674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3115783E-05 (-0.2866039E-05) number of electron 319.9999995 magnetization augmentation part 24.2878343 magnetization free energy = -0.499351260879E+03 energy without entropy= -0.499340919305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5464 2 -41.5464 3 -44.5513 4 -44.5513 5 -99.9020 6 -95.9765 7 -99.9020 8 -95.9767 9 -79.6910 10 -75.6608 11 -79.6910 12 -75.6607 13 -79.9166 14 -75.2655 15 -79.9166 16 -75.2654 17 -79.2314 18 -76.1227 19 -79.2314 20 -76.1228 21 -79.5826 22 -75.9075 23 -79.5826 24 -75.9076 25 -78.3670 26 -77.0390 27 -78.3670 28 -77.0390 29 -78.5583 30 -76.5556 31 -78.5583 32 -76.5556 33 -77.5122 34 -77.3217 35 -77.5123 36 -77.3217 37 -80.6356 38 -80.5955 39 -80.6356 40 -80.5955 41 -80.5029 42 -80.8380 43 -80.5029 44 -80.8380 45 -81.7151 46 -79.8342 47 -81.7151 48 -79.8342 49 -42.2993 50 -39.4827 51 -42.2993 52 -39.4826 53 -42.1178 54 -40.2578 55 -42.1178 56 -40.2578 57 -42.3390 58 -39.7894 59 -42.3390 60 -39.7894 61 -42.2158 62 -39.7308 63 -42.2158 64 -39.7308 65 -41.2620 66 -39.6108 67 -41.2620 68 -39.6108 69 -40.1168 70 -41.0627 71 -40.1169 72 -41.0627 73 -43.4484 74 -44.1348 75 -43.4484 76 -44.1348 77 -43.9192 78 -43.8031 79 -43.9192 80 -43.8031 81 -43.5559 82 -44.9265 83 -43.5559 84 -44.9265 85 -43.4170 86 -43.8723 87 -43.4170 88 -43.8723 89 -45.5896 90 -43.2200 91 -45.5896 92 -43.2199 93 -45.4759 94 -43.1219 95 -45.4759 96 -43.1219 E-fermi : -1.7985 XC(G=0): -4.3019 alpha+bet : -3.1374 Fermi energy: -1.7984981762 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3481 2.00000 2 -28.3305 2.00000 3 -26.4017 2.00000 4 -26.3942 2.00000 5 -25.6631 2.00000 6 -25.6215 2.00000 7 -25.3987 2.00000 8 -25.3727 2.00000 9 -25.2758 2.00000 10 -25.1121 2.00000 11 -24.9570 2.00000 12 -24.9494 2.00000 13 -24.5102 2.00000 14 -24.5088 2.00000 15 -24.3908 2.00000 16 -24.3699 2.00000 17 -24.1845 2.00000 18 -24.1816 2.00000 19 -24.1644 2.00000 20 -24.1528 2.00000 21 -23.9921 2.00000 22 -23.8749 2.00000 23 -23.3160 2.00000 24 -23.3009 2.00000 25 -23.1142 2.00000 26 -23.1030 2.00000 27 -22.1720 2.00000 28 -22.1693 2.00000 29 -21.8053 2.00000 30 -21.8024 2.00000 31 -21.5673 2.00000 32 -21.4830 2.00000 33 -21.2382 2.00000 34 -21.1434 2.00000 35 -20.3169 2.00000 36 -20.2720 2.00000 37 -20.2473 2.00000 38 -20.2150 2.00000 39 -20.0615 2.00000 40 -19.9815 2.00000 41 -14.6858 2.00000 42 -14.2812 2.00000 43 -14.2568 2.00000 44 -14.2450 2.00000 45 -13.7037 2.00000 46 -13.5570 2.00000 47 -13.2668 2.00000 48 -13.2269 2.00000 49 -13.1738 2.00000 50 -12.8650 2.00000 51 -12.8333 2.00000 52 -12.7086 2.00000 53 -12.6214 2.00000 54 -12.5378 2.00000 55 -11.9144 2.00000 56 -11.7464 2.00000 57 -11.5726 2.00000 58 -11.4691 2.00000 59 -11.4347 2.00000 60 -11.3302 2.00000 61 -11.2642 2.00000 62 -11.0925 2.00000 63 -11.0076 2.00000 64 -11.0038 2.00000 65 -10.8009 2.00000 66 -10.7998 2.00000 67 -10.6081 2.00000 68 -10.6039 2.00000 69 -10.4643 2.00000 70 -10.3787 2.00000 71 -10.2630 2.00000 72 -10.1035 2.00000 73 -10.0020 2.00000 74 -10.0000 2.00000 75 -9.9314 2.00000 76 -9.9287 2.00000 77 -9.8999 2.00000 78 -9.7404 2.00000 79 -9.6549 2.00000 80 -9.6235 2.00000 81 -9.6109 2.00000 82 -9.5083 2.00000 83 -9.4823 2.00000 84 -9.3950 2.00000 85 -9.1450 2.00000 86 -8.7283 2.00000 87 -8.6679 2.00000 88 -8.5371 2.00000 89 -8.4920 2.00000 90 -8.3854 2.00000 91 -8.3431 2.00000 92 -8.3052 2.00000 93 -8.2730 2.00000 94 -8.2195 2.00000 95 -8.1286 2.00000 96 -8.1187 2.00000 97 -8.0125 2.00000 98 -7.9870 2.00000 99 -7.9173 2.00000 100 -7.8421 2.00000 101 -7.8018 2.00000 102 -7.7759 2.00000 103 -7.7601 2.00000 104 -7.7258 2.00000 105 -7.6901 2.00000 106 -7.6788 2.00000 107 -7.6677 2.00000 108 -7.5876 2.00000 109 -7.5788 2.00000 110 -7.5403 2.00000 111 -7.5252 2.00000 112 -7.4378 2.00000 113 -7.4295 2.00000 114 -7.2312 2.00000 115 -7.0907 2.00000 116 -6.9348 2.00000 117 -6.7560 2.00000 118 -6.7533 2.00000 119 -6.7015 2.00000 120 -6.6736 2.00000 121 -6.6429 2.00000 122 -6.6306 2.00000 123 -6.5033 2.00000 124 -6.4213 2.00000 125 -6.2486 2.00000 126 -6.1394 2.00000 127 -6.0296 2.00000 128 -6.0200 2.00000 129 -5.9589 2.00000 130 -5.9547 2.00000 131 -5.8962 2.00000 132 -5.8314 2.00000 133 -5.3807 2.00000 134 -5.3034 2.00000 135 -5.2501 2.00000 136 -5.1961 2.00000 137 -5.0137 2.00000 138 -4.9568 2.00000 139 -4.8495 2.00000 140 -4.7157 2.00000 141 -4.5140 2.00000 142 -4.4363 2.00000 143 -4.3779 2.00000 144 -4.2716 2.00000 145 -4.2091 2.00000 146 -4.1289 2.00000 147 -3.8998 2.00000 148 -3.8780 2.00000 149 -3.7499 2.00000 150 -3.7483 2.00000 151 -3.6464 2.00000 152 -3.6343 2.00000 153 -3.4698 2.00000 154 -3.3860 2.00000 155 -2.4360 2.00000 156 -2.3683 2.00000 157 -2.1908 2.00000 158 -2.0963 2.00000 159 -1.8843 1.98477 160 -1.8532 1.87806 161 -1.7737 0.48333 162 -0.5625 0.00000 163 -0.0458 0.00000 164 -0.0130 0.00000 165 0.6390 0.00000 166 1.0279 0.00000 167 1.4717 0.00000 168 1.6027 0.00000 169 1.7693 0.00000 170 1.8780 0.00000 171 2.0371 0.00000 172 2.1682 0.00000 173 2.4498 0.00000 174 2.4676 0.00000 175 2.6688 0.00000 176 2.7042 0.00000 177 2.8188 0.00000 178 2.8976 0.00000 179 2.9467 0.00000 180 3.0585 0.00000 181 3.0663 0.00000 182 3.1664 0.00000 183 3.1816 0.00000 184 3.2649 0.00000 185 3.3360 0.00000 186 3.4714 0.00000 187 3.5293 0.00000 188 3.6269 0.00000 189 3.6899 0.00000 190 3.7941 0.00000 191 3.8279 0.00000 192 4.0119 0.00000 193 4.0174 0.00000 194 4.1558 0.00000 195 4.1649 0.00000 196 4.2418 0.00000 197 4.3268 0.00000 198 4.3559 0.00000 199 4.5129 0.00000 200 4.5794 0.00000 201 4.6298 0.00000 202 4.7112 0.00000 203 4.9324 0.00000 204 4.9487 0.00000 205 5.0146 0.00000 206 5.1182 0.00000 207 5.1325 0.00000 208 5.2412 0.00000 209 5.3142 0.00000 210 5.3481 0.00000 211 5.4028 0.00000 212 5.4438 0.00000 213 5.4659 0.00000 214 5.6160 0.00000 215 5.6314 0.00000 216 5.6724 0.00000 217 5.7149 0.00000 218 5.7278 0.00000 219 5.7888 0.00000 220 5.8762 0.00000 221 5.9230 0.00000 222 5.9344 0.00000 223 5.9867 0.00000 224 6.0447 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3414 2.00000 2 -28.3326 2.00000 3 -26.3996 2.00000 4 -26.3959 2.00000 5 -25.6532 2.00000 6 -25.6324 2.00000 7 -25.3950 2.00000 8 -25.3822 2.00000 9 -25.2363 2.00000 10 -25.1503 2.00000 11 -24.9701 2.00000 12 -24.9678 2.00000 13 -24.5658 2.00000 14 -24.5554 2.00000 15 -24.3848 2.00000 16 -24.3743 2.00000 17 -24.2383 2.00000 18 -24.2287 2.00000 19 -24.0637 2.00000 20 -24.0349 2.00000 21 -23.9514 2.00000 22 -23.8752 2.00000 23 -23.3154 2.00000 24 -23.3078 2.00000 25 -23.1100 2.00000 26 -23.1041 2.00000 27 -22.1686 2.00000 28 -22.1670 2.00000 29 -21.8308 2.00000 30 -21.8302 2.00000 31 -21.5251 2.00000 32 -21.4818 2.00000 33 -21.2090 2.00000 34 -21.1647 2.00000 35 -20.3003 2.00000 36 -20.2737 2.00000 37 -20.2534 2.00000 38 -20.2413 2.00000 39 -20.0349 2.00000 40 -19.9952 2.00000 41 -14.6686 2.00000 42 -14.4855 2.00000 43 -14.2687 2.00000 44 -14.2608 2.00000 45 -13.6969 2.00000 46 -13.6113 2.00000 47 -13.2776 2.00000 48 -13.2158 2.00000 49 -13.0272 2.00000 50 -13.0107 2.00000 51 -12.9411 2.00000 52 -12.8174 2.00000 53 -12.5497 2.00000 54 -12.3884 2.00000 55 -11.8653 2.00000 56 -11.8210 2.00000 57 -11.4859 2.00000 58 -11.4456 2.00000 59 -11.2700 2.00000 60 -11.2233 2.00000 61 -11.1690 2.00000 62 -11.0830 2.00000 63 -10.9774 2.00000 64 -10.9624 2.00000 65 -10.7932 2.00000 66 -10.7022 2.00000 67 -10.6923 2.00000 68 -10.6204 2.00000 69 -10.5081 2.00000 70 -10.4459 2.00000 71 -10.1813 2.00000 72 -10.0627 2.00000 73 -10.0314 2.00000 74 -9.9575 2.00000 75 -9.9272 2.00000 76 -9.9252 2.00000 77 -9.8399 2.00000 78 -9.8207 2.00000 79 -9.7122 2.00000 80 -9.6731 2.00000 81 -9.5700 2.00000 82 -9.4821 2.00000 83 -9.4670 2.00000 84 -9.3674 2.00000 85 -9.0989 2.00000 86 -8.8215 2.00000 87 -8.6926 2.00000 88 -8.5649 2.00000 89 -8.4930 2.00000 90 -8.4107 2.00000 91 -8.3548 2.00000 92 -8.3444 2.00000 93 -8.2082 2.00000 94 -8.1991 2.00000 95 -8.0905 2.00000 96 -8.0698 2.00000 97 -7.9873 2.00000 98 -7.9861 2.00000 99 -7.9774 2.00000 100 -7.9464 2.00000 101 -7.8804 2.00000 102 -7.8619 2.00000 103 -7.7848 2.00000 104 -7.7555 2.00000 105 -7.6899 2.00000 106 -7.6450 2.00000 107 -7.6348 2.00000 108 -7.5723 2.00000 109 -7.5585 2.00000 110 -7.5260 2.00000 111 -7.4967 2.00000 112 -7.4888 2.00000 113 -7.3894 2.00000 114 -7.3508 2.00000 115 -7.0063 2.00000 116 -6.9769 2.00000 117 -6.7617 2.00000 118 -6.7539 2.00000 119 -6.6900 2.00000 120 -6.6593 2.00000 121 -6.6572 2.00000 122 -6.6309 2.00000 123 -6.3793 2.00000 124 -6.3704 2.00000 125 -6.2264 2.00000 126 -6.1805 2.00000 127 -6.1532 2.00000 128 -6.0752 2.00000 129 -5.9627 2.00000 130 -5.9536 2.00000 131 -5.9314 2.00000 132 -5.9259 2.00000 133 -5.4079 2.00000 134 -5.3552 2.00000 135 -5.2324 2.00000 136 -5.1918 2.00000 137 -4.9912 2.00000 138 -4.9649 2.00000 139 -4.8382 2.00000 140 -4.7736 2.00000 141 -4.4912 2.00000 142 -4.4632 2.00000 143 -4.3171 2.00000 144 -4.2737 2.00000 145 -4.2176 2.00000 146 -4.1944 2.00000 147 -3.9005 2.00000 148 -3.8968 2.00000 149 -3.7384 2.00000 150 -3.7256 2.00000 151 -3.6540 2.00000 152 -3.6533 2.00000 153 -3.4383 2.00000 154 -3.3957 2.00000 155 -2.4092 2.00000 156 -2.3765 2.00000 157 -2.1636 2.00000 158 -2.1172 2.00000 159 -1.8830 1.98314 160 -1.8677 1.94959 161 -1.4301 0.00000 162 -0.6846 0.00000 163 0.0217 0.00000 164 0.2352 0.00000 165 0.4590 0.00000 166 0.9362 0.00000 167 1.1716 0.00000 168 1.5224 0.00000 169 1.6204 0.00000 170 1.8246 0.00000 171 2.1446 0.00000 172 2.3232 0.00000 173 2.4081 0.00000 174 2.5099 0.00000 175 2.6369 0.00000 176 2.7195 0.00000 177 2.7966 0.00000 178 2.9003 0.00000 179 3.0975 0.00000 180 3.1511 0.00000 181 3.2390 0.00000 182 3.2808 0.00000 183 3.3127 0.00000 184 3.3255 0.00000 185 3.3548 0.00000 186 3.3985 0.00000 187 3.4997 0.00000 188 3.6599 0.00000 189 3.7735 0.00000 190 3.8333 0.00000 191 3.8522 0.00000 192 3.9545 0.00000 193 4.0568 0.00000 194 4.1250 0.00000 195 4.1357 0.00000 196 4.3710 0.00000 197 4.4625 0.00000 198 4.5047 0.00000 199 4.5614 0.00000 200 4.6306 0.00000 201 4.6986 0.00000 202 4.7470 0.00000 203 4.8257 0.00000 204 4.8523 0.00000 205 4.8905 0.00000 206 5.0258 0.00000 207 5.0628 0.00000 208 5.1739 0.00000 209 5.1817 0.00000 210 5.3150 0.00000 211 5.4129 0.00000 212 5.4321 0.00000 213 5.4816 0.00000 214 5.5086 0.00000 215 5.5928 0.00000 216 5.6029 0.00000 217 5.6767 0.00000 218 5.8106 0.00000 219 5.8236 0.00000 220 5.8771 0.00000 221 5.9267 0.00000 222 5.9326 0.00000 223 6.0117 0.00000 224 6.0963 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3393 2.00000 2 -28.3393 2.00000 3 -26.3979 2.00000 4 -26.3979 2.00000 5 -25.6389 2.00000 6 -25.6389 2.00000 7 -25.4187 2.00000 8 -25.4187 2.00000 9 -25.1402 2.00000 10 -25.1402 2.00000 11 -24.9811 2.00000 12 -24.9811 2.00000 13 -24.5095 2.00000 14 -24.5095 2.00000 15 -24.3804 2.00000 16 -24.3804 2.00000 17 -24.1831 2.00000 18 -24.1831 2.00000 19 -24.1612 2.00000 20 -24.1612 2.00000 21 -23.9267 2.00000 22 -23.9267 2.00000 23 -23.3086 2.00000 24 -23.3086 2.00000 25 -23.1093 2.00000 26 -23.1093 2.00000 27 -22.1708 2.00000 28 -22.1708 2.00000 29 -21.8047 2.00000 30 -21.8047 2.00000 31 -21.5235 2.00000 32 -21.5235 2.00000 33 -21.1946 2.00000 34 -21.1946 2.00000 35 -20.2906 2.00000 36 -20.2905 2.00000 37 -20.2312 2.00000 38 -20.2312 2.00000 39 -20.0221 2.00000 40 -20.0221 2.00000 41 -14.5269 2.00000 42 -14.5269 2.00000 43 -14.2651 2.00000 44 -14.2651 2.00000 45 -13.4431 2.00000 46 -13.4431 2.00000 47 -13.3449 2.00000 48 -13.3449 2.00000 49 -13.0482 2.00000 50 -13.0482 2.00000 51 -12.7791 2.00000 52 -12.7791 2.00000 53 -12.6378 2.00000 54 -12.6378 2.00000 55 -11.7266 2.00000 56 -11.7266 2.00000 57 -11.5331 2.00000 58 -11.5331 2.00000 59 -11.3539 2.00000 60 -11.3539 2.00000 61 -11.2347 2.00000 62 -11.2347 2.00000 63 -10.9787 2.00000 64 -10.9787 2.00000 65 -10.7500 2.00000 66 -10.7499 2.00000 67 -10.6499 2.00000 68 -10.6499 2.00000 69 -10.5665 2.00000 70 -10.5665 2.00000 71 -10.1399 2.00000 72 -10.1399 2.00000 73 -9.9800 2.00000 74 -9.9800 2.00000 75 -9.9097 2.00000 76 -9.9097 2.00000 77 -9.7124 2.00000 78 -9.7124 2.00000 79 -9.6410 2.00000 80 -9.6410 2.00000 81 -9.6175 2.00000 82 -9.6175 2.00000 83 -9.4778 2.00000 84 -9.4778 2.00000 85 -8.9558 2.00000 86 -8.9558 2.00000 87 -8.5608 2.00000 88 -8.5608 2.00000 89 -8.4365 2.00000 90 -8.4365 2.00000 91 -8.3273 2.00000 92 -8.3273 2.00000 93 -8.2843 2.00000 94 -8.2843 2.00000 95 -8.0924 2.00000 96 -8.0924 2.00000 97 -7.9900 2.00000 98 -7.9900 2.00000 99 -7.8832 2.00000 100 -7.8832 2.00000 101 -7.8375 2.00000 102 -7.8375 2.00000 103 -7.6952 2.00000 104 -7.6952 2.00000 105 -7.6554 2.00000 106 -7.6554 2.00000 107 -7.5783 2.00000 108 -7.5783 2.00000 109 -7.5561 2.00000 110 -7.5561 2.00000 111 -7.5165 2.00000 112 -7.5165 2.00000 113 -7.3547 2.00000 114 -7.3547 2.00000 115 -7.0696 2.00000 116 -7.0696 2.00000 117 -6.8194 2.00000 118 -6.8194 2.00000 119 -6.6813 2.00000 120 -6.6813 2.00000 121 -6.6075 2.00000 122 -6.6075 2.00000 123 -6.4198 2.00000 124 -6.4197 2.00000 125 -6.1214 2.00000 126 -6.1214 2.00000 127 -6.0793 2.00000 128 -6.0793 2.00000 129 -5.9691 2.00000 130 -5.9691 2.00000 131 -5.8642 2.00000 132 -5.8642 2.00000 133 -5.3226 2.00000 134 -5.3226 2.00000 135 -5.2289 2.00000 136 -5.2289 2.00000 137 -4.9857 2.00000 138 -4.9856 2.00000 139 -4.7711 2.00000 140 -4.7711 2.00000 141 -4.4664 2.00000 142 -4.4664 2.00000 143 -4.3130 2.00000 144 -4.3129 2.00000 145 -4.2109 2.00000 146 -4.2109 2.00000 147 -3.8933 2.00000 148 -3.8933 2.00000 149 -3.7218 2.00000 150 -3.7217 2.00000 151 -3.6720 2.00000 152 -3.6719 2.00000 153 -3.4213 2.00000 154 -3.4212 2.00000 155 -2.3958 2.00000 156 -2.3957 2.00000 157 -2.1436 2.00000 158 -2.1436 2.00000 159 -1.8725 1.96369 160 -1.8725 1.96357 161 -1.3720 0.00000 162 -1.3720 0.00000 163 0.3032 0.00000 164 0.3032 0.00000 165 1.0970 0.00000 166 1.0970 0.00000 167 1.1634 0.00000 168 1.1634 0.00000 169 1.6817 0.00000 170 1.6817 0.00000 171 2.0023 0.00000 172 2.0023 0.00000 173 2.4511 0.00000 174 2.4511 0.00000 175 2.7288 0.00000 176 2.7288 0.00000 177 2.9297 0.00000 178 2.9297 0.00000 179 3.1020 0.00000 180 3.1020 0.00000 181 3.1941 0.00000 182 3.1941 0.00000 183 3.2672 0.00000 184 3.2672 0.00000 185 3.3705 0.00000 186 3.3705 0.00000 187 3.6114 0.00000 188 3.6114 0.00000 189 3.7149 0.00000 190 3.7150 0.00000 191 3.9640 0.00000 192 3.9640 0.00000 193 4.2277 0.00000 194 4.2277 0.00000 195 4.2935 0.00000 196 4.2935 0.00000 197 4.4207 0.00000 198 4.4207 0.00000 199 4.4859 0.00000 200 4.4859 0.00000 201 4.7157 0.00000 202 4.7158 0.00000 203 4.8168 0.00000 204 4.8169 0.00000 205 4.9535 0.00000 206 4.9536 0.00000 207 5.0547 0.00000 208 5.0547 0.00000 209 5.0960 0.00000 210 5.0960 0.00000 211 5.3290 0.00000 212 5.3290 0.00000 213 5.4507 0.00000 214 5.4508 0.00000 215 5.6259 0.00000 216 5.6259 0.00000 217 5.7057 0.00000 218 5.7057 0.00000 219 5.7409 0.00000 220 5.7410 0.00000 221 5.8858 0.00000 222 5.8858 0.00000 223 5.9194 0.00000 224 5.9194 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3379 2.00000 2 -28.3361 2.00000 3 -26.3982 2.00000 4 -26.3973 2.00000 5 -25.6481 2.00000 6 -25.6257 2.00000 7 -25.4277 2.00000 8 -25.4189 2.00000 9 -25.1457 2.00000 10 -25.1236 2.00000 11 -25.0343 2.00000 12 -24.9552 2.00000 13 -24.5733 2.00000 14 -24.5635 2.00000 15 -24.3799 2.00000 16 -24.3792 2.00000 17 -24.2367 2.00000 18 -24.2293 2.00000 19 -24.0639 2.00000 20 -24.0311 2.00000 21 -23.9390 2.00000 22 -23.8845 2.00000 23 -23.3128 2.00000 24 -23.3101 2.00000 25 -23.1128 2.00000 26 -23.1018 2.00000 27 -22.1681 2.00000 28 -22.1677 2.00000 29 -21.8377 2.00000 30 -21.8276 2.00000 31 -21.5159 2.00000 32 -21.4793 2.00000 33 -21.2183 2.00000 34 -21.1626 2.00000 35 -20.3018 2.00000 36 -20.2766 2.00000 37 -20.2482 2.00000 38 -20.2423 2.00000 39 -20.0384 2.00000 40 -19.9915 2.00000 41 -14.6173 2.00000 42 -14.5744 2.00000 43 -14.2706 2.00000 44 -14.2597 2.00000 45 -13.6096 2.00000 46 -13.4658 2.00000 47 -13.3168 2.00000 48 -13.3043 2.00000 49 -13.0909 2.00000 50 -13.0697 2.00000 51 -12.9120 2.00000 52 -12.8431 2.00000 53 -12.5837 2.00000 54 -12.4042 2.00000 55 -11.7439 2.00000 56 -11.6405 2.00000 57 -11.5421 2.00000 58 -11.5295 2.00000 59 -11.3360 2.00000 60 -11.2287 2.00000 61 -11.1717 2.00000 62 -11.0577 2.00000 63 -10.9842 2.00000 64 -10.9340 2.00000 65 -10.7818 2.00000 66 -10.7323 2.00000 67 -10.7304 2.00000 68 -10.6392 2.00000 69 -10.5159 2.00000 70 -10.4732 2.00000 71 -10.1088 2.00000 72 -10.0568 2.00000 73 -9.9734 2.00000 74 -9.9688 2.00000 75 -9.9467 2.00000 76 -9.9237 2.00000 77 -9.8496 2.00000 78 -9.7743 2.00000 79 -9.6951 2.00000 80 -9.6142 2.00000 81 -9.6052 2.00000 82 -9.5386 2.00000 83 -9.4513 2.00000 84 -9.4079 2.00000 85 -9.0283 2.00000 86 -9.0066 2.00000 87 -8.6680 2.00000 88 -8.5536 2.00000 89 -8.4668 2.00000 90 -8.4631 2.00000 91 -8.4092 2.00000 92 -8.3174 2.00000 93 -8.2075 2.00000 94 -8.1516 2.00000 95 -8.1425 2.00000 96 -8.0335 2.00000 97 -8.0051 2.00000 98 -7.9826 2.00000 99 -7.9638 2.00000 100 -7.9592 2.00000 101 -7.8553 2.00000 102 -7.8227 2.00000 103 -7.7292 2.00000 104 -7.7285 2.00000 105 -7.6948 2.00000 106 -7.6548 2.00000 107 -7.6017 2.00000 108 -7.5528 2.00000 109 -7.5214 2.00000 110 -7.5075 2.00000 111 -7.4994 2.00000 112 -7.4684 2.00000 113 -7.4123 2.00000 114 -7.3346 2.00000 115 -7.1245 2.00000 116 -7.0375 2.00000 117 -6.8741 2.00000 118 -6.7491 2.00000 119 -6.6862 2.00000 120 -6.6666 2.00000 121 -6.6246 2.00000 122 -6.5562 2.00000 123 -6.4360 2.00000 124 -6.2656 2.00000 125 -6.2051 2.00000 126 -6.1978 2.00000 127 -6.1472 2.00000 128 -6.1408 2.00000 129 -5.9677 2.00000 130 -5.9638 2.00000 131 -5.9293 2.00000 132 -5.9123 2.00000 133 -5.4347 2.00000 134 -5.3178 2.00000 135 -5.2171 2.00000 136 -5.1752 2.00000 137 -4.9758 2.00000 138 -4.9624 2.00000 139 -4.8426 2.00000 140 -4.8042 2.00000 141 -4.5093 2.00000 142 -4.4281 2.00000 143 -4.3428 2.00000 144 -4.2787 2.00000 145 -4.2116 2.00000 146 -4.1830 2.00000 147 -3.9048 2.00000 148 -3.8882 2.00000 149 -3.7653 2.00000 150 -3.7033 2.00000 151 -3.6790 2.00000 152 -3.6512 2.00000 153 -3.4209 2.00000 154 -3.3982 2.00000 155 -2.4280 2.00000 156 -2.3684 2.00000 157 -2.1658 2.00000 158 -2.1078 2.00000 159 -1.8768 1.97324 160 -1.8702 1.95732 161 -1.1302 0.00000 162 -1.0588 0.00000 163 -0.1038 0.00000 164 0.0602 0.00000 165 0.7767 0.00000 166 0.9943 0.00000 167 1.3659 0.00000 168 1.5814 0.00000 169 1.8079 0.00000 170 1.8894 0.00000 171 2.0282 0.00000 172 2.0766 0.00000 173 2.5121 0.00000 174 2.5293 0.00000 175 2.6008 0.00000 176 2.7485 0.00000 177 2.8068 0.00000 178 2.8393 0.00000 179 3.0094 0.00000 180 3.0522 0.00000 181 3.1901 0.00000 182 3.2300 0.00000 183 3.2677 0.00000 184 3.3206 0.00000 185 3.3850 0.00000 186 3.3892 0.00000 187 3.5982 0.00000 188 3.6069 0.00000 189 3.6963 0.00000 190 3.7312 0.00000 191 3.8374 0.00000 192 3.8416 0.00000 193 4.0923 0.00000 194 4.1878 0.00000 195 4.2988 0.00000 196 4.3174 0.00000 197 4.4289 0.00000 198 4.4829 0.00000 199 4.5669 0.00000 200 4.6017 0.00000 201 4.7181 0.00000 202 4.8267 0.00000 203 4.8515 0.00000 204 4.9504 0.00000 205 4.9789 0.00000 206 4.9812 0.00000 207 5.0353 0.00000 208 5.1543 0.00000 209 5.2578 0.00000 210 5.3109 0.00000 211 5.3966 0.00000 212 5.4037 0.00000 213 5.4975 0.00000 214 5.5146 0.00000 215 5.5712 0.00000 216 5.6272 0.00000 217 5.6730 0.00000 218 5.6949 0.00000 219 5.7736 0.00000 220 5.8283 0.00000 221 5.8510 0.00000 222 5.9131 0.00000 223 5.9732 0.00000 224 5.9787 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.959 -0.003 0.011 -0.007 -0.005 0.023 -0.014 -0.001 -0.003 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.000 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.000 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.005 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.002 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.007 -0.042 0.025 -0.001 0.005 -0.004 0.007 0.013 -0.010 -0.018 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.094 0.006 0.004 -0.010 -0.001 -0.001 -0.003 -0.002 0.000 -0.000 -0.013 -0.042 0.001 0.006 0.098 -0.010 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.025 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.009 0.001 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.009 0.000 0.000 0.001 0.019 0.007 0.002 0.012 0.009 0.013 -0.001 -0.002 0.002 0.001 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.009 0.008 -0.018 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.009 0.043 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.26371 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78937.27639 79153.66793-85697.49114 -322.83807 512.34030 138.81200 Hartree 83727.78957 83992.76593-78048.76234 -130.90151 240.41606 106.59257 E(xc) -1470.22672 -1470.34029 -1473.26351 -0.94437 1.46059 0.25427 Local ************************159394.84108 406.28114 -687.49789 -246.43231 n-local -843.88886 -837.01792 -853.86363 -2.56516 1.79900 0.70882 augment 206.50056 210.29952 219.13199 3.06056 -4.30757 0.18165 Kinetic 6059.90120 6100.64042 6250.00713 47.91528 -63.90286 -0.32865 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71688 -6.69266 -5.86399 0.03306 0.12545 -0.06386 ------------------------------------------------------------------------------------- Total 3.34574 -2.04291 -2.52577 0.04091 0.43309 -0.27550 in kB 2.88805 -1.76345 -2.18025 0.03532 0.37384 -0.23782 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.378E+01 -.317E+00 0.148E+03 -.297E+01 0.580E+00 -.149E+03 -.883E+00 -.269E+00 0.142E+01 0.253E-04 0.127E-03 -.328E-03 0.378E+01 -.317E+00 0.148E+03 -.297E+01 0.580E+00 -.149E+03 -.883E+00 -.269E+00 0.142E+01 0.555E-04 -.323E-04 -.337E-03 0.214E+01 -.226E+01 -.278E+03 -.241E+01 0.170E+01 0.277E+03 0.295E+00 0.570E+00 0.126E+01 0.185E-05 0.837E-05 -.525E-03 0.214E+01 -.226E+01 -.278E+03 -.241E+01 0.170E+01 0.277E+03 0.295E+00 0.570E+00 0.126E+01 0.240E-05 0.479E-05 -.526E-03 -.630E+01 -.112E+02 -.289E+03 0.496E+01 0.127E+02 0.284E+03 0.135E+01 -.152E+01 0.543E+01 -.648E-03 0.239E-03 -.137E-02 0.527E+01 0.419E+01 0.993E+03 -.669E+01 -.680E+01 -.100E+04 0.144E+01 0.261E+01 0.632E+01 -.190E-03 0.736E-03 -.606E-03 -.630E+01 -.112E+02 -.289E+03 0.496E+01 0.127E+02 0.284E+03 0.135E+01 -.152E+01 0.543E+01 -.655E-03 0.206E-03 -.140E-02 0.527E+01 0.419E+01 0.993E+03 -.669E+01 -.680E+01 -.100E+04 0.144E+01 0.261E+01 0.632E+01 -.114E-03 0.683E-03 -.164E-03 -.186E+03 0.104E+03 -.195E+03 0.221E+03 -.125E+03 0.186E+03 -.353E+02 0.207E+02 0.906E+01 0.109E-02 0.910E-03 -.750E-03 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.326E+02 -.280E+02 0.162E+02 0.856E-03 -.473E-02 -.694E-03 -.186E+03 0.104E+03 -.195E+03 0.221E+03 -.125E+03 0.186E+03 -.353E+02 0.207E+02 0.906E+01 0.109E-02 0.922E-03 -.716E-03 0.210E+03 -.157E+03 0.111E+04 -.243E+03 0.185E+03 -.113E+04 0.326E+02 -.280E+02 0.162E+02 0.148E-02 -.561E-02 -.693E-03 -.326E+02 -.988E+02 -.837E+03 0.364E+02 0.111E+03 0.868E+03 -.376E+01 -.125E+02 -.316E+02 0.165E-02 0.285E-03 0.104E-02 -.721E+01 0.227E+03 0.127E+04 0.853E+01 -.268E+03 -.130E+04 -.132E+01 0.405E+02 0.353E+02 0.214E-03 -.644E-03 0.395E-02 -.326E+02 -.988E+02 -.837E+03 0.364E+02 0.111E+03 0.868E+03 -.376E+01 -.125E+02 -.316E+02 0.165E-02 0.267E-03 0.104E-02 -.721E+01 0.227E+03 0.127E+04 0.853E+01 -.268E+03 -.130E+04 -.132E+01 0.405E+02 0.353E+02 0.271E-03 -.176E-02 0.378E-02 0.794E+01 -.188E+03 0.707E+02 -.100E+02 0.225E+03 -.105E+03 0.211E+01 -.374E+02 0.339E+02 -.106E-03 0.150E-02 0.276E-02 0.564E+02 0.105E+03 0.491E+03 -.616E+02 -.118E+03 -.462E+03 0.511E+01 0.135E+02 -.296E+02 -.106E-03 0.120E-02 -.212E-02 0.794E+01 -.188E+03 0.707E+02 -.100E+02 0.225E+03 -.105E+03 0.211E+01 -.374E+02 0.339E+02 -.128E-03 0.142E-02 0.276E-02 0.564E+02 0.105E+03 0.491E+03 -.616E+02 -.118E+03 -.462E+03 0.511E+01 0.135E+02 -.296E+02 -.320E-03 0.466E-03 -.867E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.532E+01 0.246E-03 0.118E-02 0.123E-02 -.240E+03 -.978E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.342E-02 -.217E-02 -.811E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.330E+02 0.278E+02 0.532E+01 0.241E-03 0.117E-02 0.119E-02 -.240E+03 -.978E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.188E+02 0.711E+01 -.282E-02 -.161E-02 -.675E-03 -.159E+02 -.234E+02 0.221E+03 0.655E+01 0.250E+02 -.259E+03 0.934E+01 -.159E+01 0.385E+02 -.127E-02 -.114E-02 0.142E-02 0.211E+02 0.359E+02 0.587E+03 -.134E+02 -.468E+02 -.560E+03 -.769E+01 0.110E+02 -.266E+02 0.585E-03 -.524E-03 -.319E-02 -.159E+02 -.234E+02 0.221E+03 0.655E+01 0.250E+02 -.259E+03 0.934E+01 -.159E+01 0.385E+02 -.130E-02 -.129E-02 0.148E-02 0.211E+02 0.359E+02 0.587E+03 -.134E+02 -.468E+02 -.560E+03 -.769E+01 0.110E+02 -.266E+02 0.939E-03 -.122E-02 -.324E-02 -.347E+02 0.295E+02 0.699E+02 0.722E+02 -.382E+02 -.506E+02 -.376E+02 0.870E+01 -.194E+02 -.295E-02 0.602E-02 -.326E-02 0.521E+02 -.560E+02 0.769E+03 -.771E+02 0.662E+02 -.761E+03 0.250E+02 -.101E+02 -.835E+01 -.102E-02 -.368E-02 0.990E-03 -.347E+02 0.295E+02 0.699E+02 0.722E+02 -.382E+02 -.506E+02 -.376E+02 0.870E+01 -.194E+02 -.306E-02 0.627E-02 -.336E-02 0.521E+02 -.560E+02 0.769E+03 -.771E+02 0.662E+02 -.761E+03 0.250E+02 -.101E+02 -.835E+01 -.700E-03 -.270E-02 0.871E-03 0.503E+02 -.265E+02 0.183E+03 -.714E+02 0.404E+02 -.155E+03 0.211E+02 -.140E+02 -.287E+02 -.177E-02 -.300E-02 0.253E-03 -.551E+02 -.822E+01 0.508E+03 0.404E+02 -.648E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 0.194E-03 -.327E-03 -.166E-02 0.503E+02 -.265E+02 0.183E+03 -.714E+02 0.404E+02 -.155E+03 0.211E+02 -.140E+02 -.287E+02 -.172E-02 -.307E-02 -.263E-03 -.551E+02 -.822E+01 0.508E+03 0.404E+02 -.648E+01 -.483E+03 0.147E+02 0.147E+02 -.251E+02 0.544E-03 -.379E-03 -.134E-02 0.709E+01 -.142E+01 -.749E+03 -.241E+02 0.280E+01 0.776E+03 0.171E+02 -.137E+01 -.272E+02 0.289E-02 0.317E-03 -.176E-02 0.137E+02 0.621E+01 -.108E+04 -.306E+02 0.129E+02 0.111E+04 0.169E+02 -.191E+02 -.277E+02 -.512E-03 -.347E-02 -.569E-03 0.709E+01 -.142E+01 -.749E+03 -.241E+02 0.280E+01 0.776E+03 0.171E+02 -.137E+01 -.272E+02 0.288E-02 0.306E-03 -.175E-02 0.137E+02 0.621E+01 -.108E+04 -.306E+02 0.129E+02 0.111E+04 0.169E+02 -.191E+02 -.277E+02 -.508E-03 -.346E-02 -.576E-03 0.530E+01 0.102E+01 -.806E+03 0.885E+01 0.130E+01 0.834E+03 -.142E+02 -.230E+01 -.276E+02 0.250E-02 0.177E-02 -.174E-02 -.308E+02 0.185E+02 -.106E+04 0.673E+02 -.110E+02 0.107E+04 -.364E+02 -.756E+01 -.114E+02 -.274E-02 0.304E-02 -.164E-02 0.530E+01 0.102E+01 -.806E+03 0.885E+01 0.130E+01 0.834E+03 -.142E+02 -.230E+01 -.276E+02 0.250E-02 0.178E-02 -.175E-02 -.308E+02 0.185E+02 -.106E+04 0.673E+02 -.110E+02 0.107E+04 -.364E+02 -.756E+01 -.114E+02 -.275E-02 0.304E-02 -.164E-02 -.194E+02 -.441E+02 -.109E+04 0.378E+02 0.546E+02 0.106E+04 -.184E+02 -.105E+02 0.364E+02 0.227E-02 0.185E-03 -.178E-02 0.657E+01 -.766E+01 -.419E+03 -.529E+01 0.198E+02 0.445E+03 -.131E+01 -.121E+02 -.256E+02 0.234E-02 -.740E-03 -.165E-02 -.194E+02 -.441E+02 -.109E+04 0.378E+02 0.546E+02 0.106E+04 -.184E+02 -.105E+02 0.364E+02 0.227E-02 0.188E-03 -.178E-02 0.657E+01 -.766E+01 -.419E+03 -.529E+01 0.198E+02 0.445E+03 -.131E+01 -.121E+02 -.256E+02 0.234E-02 -.718E-03 -.163E-02 0.138E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.233E+01 -.540E+01 -.581E+01 -.585E-05 -.436E-04 -.349E-04 0.230E+01 0.154E+02 0.174E+03 -.486E+00 -.184E+02 -.179E+03 -.182E+01 0.302E+01 0.486E+01 0.485E-04 0.181E-04 -.165E-03 0.138E+02 -.431E+02 -.314E+02 -.162E+02 0.485E+02 0.372E+02 0.233E+01 -.540E+01 -.581E+01 -.649E-05 -.539E-04 -.214E-04 0.230E+01 0.154E+02 0.174E+03 -.486E+00 -.184E+02 -.179E+03 -.182E+01 0.302E+01 0.486E+01 0.179E-03 -.156E-03 -.227E-03 -.458E+02 0.342E+02 -.124E+01 0.516E+02 -.392E+02 0.449E+01 -.568E+01 0.499E+01 -.322E+01 0.389E-04 -.254E-04 0.381E-04 0.384E+02 -.223E+02 0.129E+03 -.435E+02 0.273E+02 -.131E+03 0.504E+01 -.500E+01 0.188E+01 -.677E-04 0.211E-03 -.311E-03 -.458E+02 0.342E+02 -.124E+01 0.516E+02 -.392E+02 0.449E+01 -.568E+01 0.499E+01 -.322E+01 0.312E-04 -.488E-04 0.419E-04 0.384E+02 -.223E+02 0.129E+03 -.435E+02 0.273E+02 -.131E+03 0.504E+01 -.500E+01 0.188E+01 -.100E-04 0.428E-04 -.218E-03 0.514E+02 0.516E+02 0.537E+02 -.570E+02 -.570E+02 -.566E+02 0.560E+01 0.540E+01 0.292E+01 -.142E-03 0.248E-03 -.105E-03 -.367E+02 -.218E+02 0.115E+03 0.431E+02 0.254E+02 -.114E+03 -.631E+01 -.360E+01 -.615E+00 0.381E-04 -.499E-04 -.942E-04 0.514E+02 0.516E+02 0.537E+02 -.570E+02 -.570E+02 -.566E+02 0.560E+01 0.540E+01 0.292E+01 -.158E-03 0.284E-03 -.110E-03 -.367E+02 -.218E+02 0.115E+03 0.431E+02 0.254E+02 -.114E+03 -.631E+01 -.360E+01 -.615E+00 0.134E-03 0.976E-04 -.187E-03 0.343E+02 -.607E+02 0.209E+02 -.378E+02 0.681E+02 -.215E+02 0.348E+01 -.736E+01 0.556E+00 0.883E-04 -.221E-03 -.933E-04 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.833E+00 0.582E+01 0.458E+01 -.161E-03 -.290E-03 -.661E-04 0.343E+02 -.607E+02 0.209E+02 -.378E+02 0.681E+02 -.215E+02 0.348E+01 -.736E+01 0.556E+00 0.807E-04 -.200E-03 -.125E-03 -.112E+02 0.261E+02 0.192E+03 0.121E+02 -.319E+02 -.196E+03 -.833E+00 0.582E+01 0.458E+01 -.704E-04 -.409E-04 -.584E-04 -.681E+02 -.994E+01 0.659E+02 0.757E+02 0.101E+02 -.682E+02 -.758E+01 -.184E+00 0.231E+01 0.449E-04 -.148E-03 -.857E-04 -.166E+01 -.254E+01 0.159E+03 -.132E+01 0.305E+01 -.163E+03 0.301E+01 -.489E+00 0.457E+01 -.188E-03 -.317E-04 -.369E-03 -.681E+02 -.994E+01 0.659E+02 0.757E+02 0.101E+02 -.682E+02 -.758E+01 -.184E+00 0.231E+01 0.440E-04 -.176E-03 -.176E-03 -.166E+01 -.254E+01 0.159E+03 -.132E+01 0.305E+01 -.163E+03 0.301E+01 -.489E+00 0.457E+01 -.812E-04 -.235E-04 -.273E-03 0.300E+02 0.314E+02 0.829E+02 -.324E+02 -.357E+02 -.869E+02 0.233E+01 0.426E+01 0.397E+01 0.540E-04 -.406E-04 -.422E-05 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.416E+01 0.132E+01 0.174E-04 -.366E-04 -.201E-03 0.300E+02 0.314E+02 0.829E+02 -.324E+02 -.357E+02 -.869E+02 0.233E+01 0.426E+01 0.397E+01 0.625E-04 -.534E-04 -.146E-03 -.607E+02 -.375E+02 0.109E+03 0.675E+02 0.417E+02 -.111E+03 -.679E+01 -.416E+01 0.132E+01 0.361E-04 -.674E-05 -.162E-03 0.506E+01 -.166E+02 -.445E+02 -.636E+01 0.206E+02 0.392E+02 0.133E+01 -.396E+01 0.531E+01 0.952E-04 -.302E-05 -.248E-03 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.684E+00 0.751E+01 0.196E+01 0.197E-04 0.707E-04 -.184E-03 0.506E+01 -.166E+02 -.445E+02 -.636E+01 0.206E+02 0.392E+02 0.133E+01 -.396E+01 0.531E+01 0.948E-04 -.475E-05 -.245E-03 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.684E+00 0.751E+01 0.196E+01 0.199E-04 0.711E-04 -.186E-03 -.495E+02 0.141E+02 -.984E+02 0.556E+02 -.180E+02 0.968E+02 -.611E+01 0.384E+01 0.160E+01 -.299E-04 0.119E-03 -.267E-03 -.478E+02 -.158E+02 -.141E+03 0.536E+02 0.179E+02 0.137E+03 -.578E+01 -.215E+01 0.366E+01 0.173E-04 -.142E-03 -.233E-03 -.495E+02 0.141E+02 -.984E+02 0.556E+02 -.180E+02 0.968E+02 -.611E+01 0.384E+01 0.160E+01 -.304E-04 0.116E-03 -.266E-03 -.478E+02 -.158E+02 -.141E+03 0.536E+02 0.179E+02 0.137E+03 -.578E+01 -.215E+01 0.366E+01 0.165E-04 -.143E-03 -.234E-03 0.416E+02 0.184E+02 -.110E+03 -.471E+02 -.223E+02 0.109E+03 0.551E+01 0.394E+01 0.151E+01 -.515E-04 0.272E-04 -.238E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.206E+03 0.746E+01 -.309E+01 -.215E+01 0.119E-03 0.380E-04 -.288E-03 0.416E+02 0.184E+02 -.110E+03 -.471E+02 -.223E+02 0.109E+03 0.551E+01 0.394E+01 0.151E+01 -.517E-04 0.298E-04 -.239E-03 0.726E+02 -.289E+02 -.204E+03 -.801E+02 0.320E+02 0.206E+03 0.746E+01 -.309E+01 -.215E+01 0.120E-03 0.382E-04 -.287E-03 -.362E+01 -.171E+02 -.509E+02 0.470E+01 0.211E+02 0.455E+02 -.111E+01 -.404E+01 0.540E+01 0.227E-05 0.803E-04 -.122E-03 0.416E+01 0.499E+02 -.131E+03 -.570E+01 -.560E+02 0.127E+03 0.153E+01 0.600E+01 0.386E+01 -.105E-03 -.310E-04 -.394E-03 -.362E+01 -.171E+02 -.509E+02 0.470E+01 0.211E+02 0.455E+02 -.111E+01 -.404E+01 0.540E+01 0.175E-05 0.823E-04 -.126E-03 0.416E+01 0.499E+02 -.131E+03 -.570E+01 -.560E+02 0.127E+03 0.153E+01 0.600E+01 0.386E+01 -.105E-03 -.306E-04 -.392E-03 0.651E+02 -.430E+02 -.220E+03 -.716E+02 0.472E+02 0.223E+03 0.646E+01 -.413E+01 -.345E+01 -.106E-03 0.917E-04 -.118E-03 0.385E+02 0.625E+01 -.640E+01 -.451E+02 -.736E+01 0.212E+01 0.664E+01 0.110E+01 0.422E+01 -.156E-04 -.900E-04 -.230E-03 0.651E+02 -.430E+02 -.220E+03 -.716E+02 0.472E+02 0.223E+03 0.646E+01 -.413E+01 -.345E+01 -.106E-03 0.921E-04 -.118E-03 0.385E+02 0.625E+01 -.640E+01 -.451E+02 -.736E+01 0.212E+01 0.664E+01 0.110E+01 0.422E+01 -.161E-04 -.857E-04 -.224E-03 -.309E+02 0.518E+02 -.240E+03 0.340E+02 -.575E+02 0.245E+03 -.307E+01 0.570E+01 -.536E+01 0.162E-03 -.422E-04 -.211E-03 -.318E+02 0.220E+02 -.995E+01 0.381E+02 -.246E+02 0.608E+01 -.626E+01 0.265E+01 0.381E+01 0.810E-04 -.375E-04 -.102E-03 -.309E+02 0.518E+02 -.240E+03 0.340E+02 -.575E+02 0.245E+03 -.307E+01 0.570E+01 -.536E+01 0.162E-03 -.427E-04 -.211E-03 -.318E+02 0.220E+02 -.995E+01 0.381E+02 -.246E+02 0.608E+01 -.626E+01 0.265E+01 0.381E+01 0.814E-04 -.415E-04 -.107E-03 ----------------------------------------------------------------------------------------------- 0.233E+02 0.527E+02 0.110E+03 0.377E-12 0.210E-12 0.282E-11 -.233E+02 -.527E+02 -.110E+03 0.270E-02 -.863E-02 -.328E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15708 -0.10228 15.12253 -0.060172 -0.001654 0.038758 3.44815 4.84802 15.12253 -0.060172 -0.001654 0.038758 6.93199 9.12067 21.18765 0.019128 -0.008941 0.032916 3.32676 4.17037 21.18765 0.019128 -0.008941 0.032916 3.17424 8.16098 18.91139 0.019660 0.025469 -0.028127 3.82931 1.60120 12.61034 0.018914 0.004139 0.036108 6.77948 3.21068 18.91139 0.019660 0.025469 -0.028127 0.22408 6.55149 12.61034 0.018914 0.004139 0.036108 0.82310 2.41680 18.73009 0.018198 -0.012884 -0.017846 6.36196 7.53646 12.36037 -0.001294 0.001357 0.015937 4.42833 7.36710 18.73009 0.018198 -0.012884 -0.017846 2.75672 2.58616 12.36037 -0.001294 0.001357 0.015937 3.25251 8.79740 20.32978 0.003439 0.015098 0.003752 3.86414 0.49501 11.68796 -0.006275 -0.040708 -0.019983 6.85775 3.84710 20.32978 0.003439 0.015098 0.003752 0.25890 5.44531 11.68796 -0.006275 -0.040708 -0.019983 3.04915 9.22492 17.94156 0.002698 -0.051801 0.043536 3.60128 1.02063 14.05984 -0.005773 0.008868 -0.027206 6.65438 4.27462 17.94156 0.002698 -0.051801 0.043536 -0.00396 5.97093 14.05984 -0.005773 0.008868 -0.027206 2.02558 7.21961 18.92622 -0.005600 0.017595 -0.015360 5.15650 2.32464 12.69870 0.014549 0.025310 0.001093 5.63082 2.26931 18.92622 -0.005600 0.017595 -0.015360 1.55126 7.27493 12.69870 0.014549 0.025310 0.001093 1.24435 0.73804 16.44458 -0.018008 0.001693 -0.005047 5.38694 8.87319 14.28980 0.004029 0.029943 -0.000209 4.84959 5.68833 16.44458 -0.018008 0.001693 -0.005047 1.78171 3.92290 14.28980 0.004029 0.029943 -0.000209 2.00389 5.06596 16.77440 -0.031583 -0.005558 -0.017190 4.86331 4.72225 13.76404 0.009241 -0.007555 -0.018685 5.60912 0.11567 16.77440 -0.031583 -0.005558 -0.017190 1.25808 9.67254 13.76404 0.009241 -0.007555 -0.018685 0.52162 7.79905 15.84839 -0.003166 -0.018010 0.000075 6.62834 1.92835 14.71058 0.001305 -0.008478 0.012810 4.12685 2.84876 15.84839 -0.003166 -0.018010 0.000075 3.02310 6.87865 14.71058 0.001305 -0.008478 0.012810 1.19711 0.63116 20.58606 0.004994 -0.002352 -0.007065 1.31103 7.93330 21.91848 -0.022381 0.004316 0.013869 4.80235 5.58146 20.58606 0.004994 -0.002352 -0.007065 4.91627 2.98301 21.91848 -0.022381 0.004316 0.013869 1.72037 5.41396 20.77719 -0.019799 0.008200 -0.006015 2.00022 2.76638 22.07124 -0.028428 -0.008633 -0.001593 5.32560 0.46366 20.77719 -0.019799 0.008200 -0.006015 5.60546 7.71667 22.07124 -0.028428 -0.008633 -0.001593 3.44684 5.07450 23.14446 -0.026319 -0.001321 0.003433 3.25492 3.25212 19.42292 -0.028201 0.009064 0.040205 7.05207 0.12420 23.14446 -0.026319 -0.001321 0.003433 6.86016 8.20242 19.42292 -0.028201 0.009064 0.040205 0.97901 1.36067 17.14704 -0.014692 0.001637 -0.028129 5.70708 8.35751 13.45032 0.002077 -0.017295 -0.009200 4.58424 6.31097 17.14704 -0.014692 0.001637 -0.028129 2.10184 3.40722 13.45032 0.002077 -0.017295 -0.009200 1.91445 0.15272 16.85036 0.012539 -0.001058 0.005334 4.70665 9.55855 14.02171 0.009314 -0.007771 0.007363 5.51969 5.10302 16.85036 0.012539 -0.001058 0.005334 1.10142 4.60826 14.02171 0.009314 -0.007771 0.007363 1.33102 4.44651 16.42889 -0.006126 0.009767 0.007221 5.73554 5.20394 13.84359 0.025144 0.035554 0.012266 4.93626 9.39681 16.42889 -0.006126 0.009767 0.007221 2.13031 0.25365 13.84359 0.025144 0.035554 0.012266 1.56851 5.94246 16.69712 0.015311 0.006485 0.006181 4.98943 3.93640 13.16199 -0.021434 -0.040282 -0.020519 5.17374 0.99216 16.69712 0.015311 0.006485 0.006181 1.38420 8.88670 13.16199 -0.021434 -0.040282 -0.020519 1.46505 7.81816 15.55687 0.031683 0.020174 -0.008859 6.05420 2.03675 13.83968 0.016768 0.008287 -0.021285 5.07028 2.86787 15.55687 0.031683 0.020174 -0.008859 2.44897 6.98705 13.83968 0.016768 0.008287 -0.021285 0.16364 7.09909 15.17941 -0.013324 -0.011870 0.008523 0.24199 2.43684 14.53963 -0.006167 -0.000542 -0.010066 3.76887 2.14880 15.17941 -0.013324 -0.011870 0.008523 3.84722 7.38714 14.53963 -0.006167 -0.000542 -0.010066 1.00636 1.22533 19.78336 0.016297 -0.005890 -0.003360 1.23144 6.98133 21.65718 -0.006583 -0.015390 0.020167 4.61160 6.17562 19.78336 0.016297 -0.005890 -0.003360 4.83667 2.03104 21.65718 -0.006583 -0.015390 0.020167 2.02039 0.11107 20.35829 0.003696 -0.009816 -0.006568 2.11747 8.22283 21.39229 0.020684 -0.018085 0.015008 5.62563 5.06137 20.35829 0.003696 -0.009816 -0.006568 5.72270 3.27254 21.39229 0.020684 -0.018085 0.015008 0.91941 4.84265 20.54412 0.014237 0.023663 0.015497 1.12652 3.11898 22.31291 -0.004075 0.040361 -0.021096 4.52465 -0.10765 20.54412 0.014237 0.023663 0.015497 4.73175 8.06927 22.31291 -0.004075 0.040361 -0.021096 1.87822 6.01373 19.97343 -0.005073 0.005104 -0.006542 1.77093 1.94936 21.53567 0.013581 -0.025095 0.025440 5.48346 1.06344 19.97343 -0.005073 0.005104 -0.006542 5.37617 6.89965 21.53567 0.013581 -0.025095 0.025440 2.69803 5.53279 23.56390 0.007661 -0.000325 -0.021519 2.43544 3.10841 18.89370 -0.007605 0.000792 -0.023520 6.30326 0.58249 23.56390 0.007661 -0.000325 -0.021519 6.04068 8.05870 18.89370 -0.007605 0.000792 -0.023520 0.17330 -0.52930 23.78612 0.011421 0.002878 0.000108 0.43985 7.86193 18.93439 0.025511 0.015559 -0.020611 3.77854 4.42099 23.78612 0.011421 0.002878 0.000108 4.04509 2.91163 18.93439 0.025511 0.015559 -0.020611 ----------------------------------------------------------------------------------- total drift: 0.002246 0.001399 0.003553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6149659755 eV energy without entropy= -504.6046244011 energy(sigma->0) = -504.60979519 d Force = 0.1112524E-02[ 0.952E-03, 0.127E-02] d Energy = 0.1108735E-02 0.379E-05 d Force = 0.8052911E+00[ 0.814E+00, 0.796E+00] d Ewald = 0.8052936E+00-0.256E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001109 1 .order -0.001113 -0.001274 -0.000952 (g-gl).g = 0.719E-02 g.g = 0.691E-02 gl.gl = 0.894E-02 g(Force) = 0.691E-02 g(Stress)= 0.000E+00 ortho = 0.431E-04 gamma = 0.80500 trial = 0.18332 opt step = 0.72504 (harmonic = 0.72504) maximal distance =0.00938644 next E = -504.616376 (d E = -0.00252) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1252320E-01 (-0.6684226E+00) number of electron 319.9999989 magnetization augmentation part 24.2896738 magnetization free energy = -0.499338740800E+03 energy without entropy= -0.499329706144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1293731E-01 (-0.1373045E-01) number of electron 319.9999989 magnetization augmentation part 24.2797842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.499351678111E+03 energy without entropy= -0.499339189743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3003997E-03 (-0.3175134E-03) number of electron 319.9999989 magnetization augmentation part 24.3009335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7833 1.0293 0.5374 free energy = -0.499351978511E+03 energy without entropy= -0.499347504903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1064202E-02 (-0.1772767E-03) number of electron 319.9999989 magnetization augmentation part 24.2805749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.0999 0.9595 0.3176 free energy = -0.499350914309E+03 energy without entropy= -0.499338340749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2296891E-03 (-0.1160530E-03) number of electron 319.9999989 magnetization augmentation part 24.2911428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.2320 1.0284 1.0284 0.3104 free energy = -0.499350684620E+03 energy without entropy= -0.499341687043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1064480E-04 (-0.2273689E-04) number of electron 319.9999989 magnetization augmentation part 24.2875176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 2.3235 1.1721 1.1721 0.7751 0.3082 free energy = -0.499350673975E+03 energy without entropy= -0.499340341529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4039724E-05 (-0.3228349E-05) number of electron 319.9999989 magnetization augmentation part 24.2875176 magnetization free energy = -0.499350669935E+03 energy without entropy= -0.499340811621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5442 2 -41.5442 3 -44.5564 4 -44.5564 5 -99.9080 6 -95.9719 7 -99.9080 8 -95.9721 9 -79.6891 10 -75.6626 11 -79.6891 12 -75.6621 13 -79.9200 14 -75.2537 15 -79.9200 16 -75.2545 17 -79.2550 18 -76.1091 19 -79.2550 20 -76.1091 21 -79.5836 22 -75.9172 23 -79.5836 24 -75.9177 25 -78.3690 26 -77.0337 27 -78.3690 28 -77.0337 29 -78.5546 30 -76.5597 31 -78.5546 32 -76.5597 33 -77.5078 34 -77.3161 35 -77.5078 36 -77.3161 37 -80.6336 38 -80.6021 39 -80.6336 40 -80.6021 41 -80.5031 42 -80.8380 43 -80.5031 44 -80.8380 45 -81.7152 46 -79.8360 47 -81.7152 48 -79.8360 49 -42.3007 50 -39.4736 51 -42.3007 52 -39.4736 53 -42.1168 54 -40.2519 55 -42.1168 56 -40.2519 57 -42.3407 58 -39.7898 59 -42.3407 60 -39.7898 61 -42.2191 62 -39.7352 63 -42.2191 64 -39.7353 65 -41.2429 66 -39.5998 67 -41.2429 68 -39.5998 69 -40.1091 70 -41.0485 71 -40.1091 72 -41.0485 73 -43.4516 74 -44.1448 75 -43.4516 76 -44.1448 77 -43.9130 78 -43.8045 79 -43.9130 80 -43.8045 81 -43.5599 82 -44.9159 83 -43.5599 84 -44.9159 85 -43.4100 86 -43.8864 87 -43.4100 88 -43.8864 89 -45.5929 90 -43.2118 91 -45.5929 92 -43.2118 93 -45.4855 94 -43.1323 95 -45.4855 96 -43.1323 E-fermi : -1.7960 XC(G=0): -4.3065 alpha+bet : -3.1374 Fermi energy: -1.7960479456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3560 2.00000 2 -28.3385 2.00000 3 -26.4062 2.00000 4 -26.3987 2.00000 5 -25.6650 2.00000 6 -25.6223 2.00000 7 -25.4030 2.00000 8 -25.3771 2.00000 9 -25.2753 2.00000 10 -25.1095 2.00000 11 -24.9568 2.00000 12 -24.9507 2.00000 13 -24.5167 2.00000 14 -24.5139 2.00000 15 -24.3967 2.00000 16 -24.3760 2.00000 17 -24.2022 2.00000 18 -24.1877 2.00000 19 -24.1741 2.00000 20 -24.1492 2.00000 21 -23.9965 2.00000 22 -23.8739 2.00000 23 -23.3179 2.00000 24 -23.3030 2.00000 25 -23.1150 2.00000 26 -23.1040 2.00000 27 -22.1613 2.00000 28 -22.1584 2.00000 29 -21.7940 2.00000 30 -21.7910 2.00000 31 -21.5594 2.00000 32 -21.4749 2.00000 33 -21.2417 2.00000 34 -21.1462 2.00000 35 -20.3194 2.00000 36 -20.2684 2.00000 37 -20.2624 2.00000 38 -20.2297 2.00000 39 -20.0464 2.00000 40 -19.9725 2.00000 41 -14.6881 2.00000 42 -14.2860 2.00000 43 -14.2616 2.00000 44 -14.2482 2.00000 45 -13.7051 2.00000 46 -13.5615 2.00000 47 -13.2686 2.00000 48 -13.2312 2.00000 49 -13.1715 2.00000 50 -12.8695 2.00000 51 -12.8368 2.00000 52 -12.7094 2.00000 53 -12.6244 2.00000 54 -12.5388 2.00000 55 -11.9184 2.00000 56 -11.7493 2.00000 57 -11.5759 2.00000 58 -11.4690 2.00000 59 -11.4397 2.00000 60 -11.3283 2.00000 61 -11.2596 2.00000 62 -11.0936 2.00000 63 -11.0084 2.00000 64 -11.0062 2.00000 65 -10.7991 2.00000 66 -10.7979 2.00000 67 -10.6087 2.00000 68 -10.6004 2.00000 69 -10.4643 2.00000 70 -10.3815 2.00000 71 -10.2667 2.00000 72 -10.1060 2.00000 73 -10.0022 2.00000 74 -9.9921 2.00000 75 -9.9274 2.00000 76 -9.9213 2.00000 77 -9.9020 2.00000 78 -9.7320 2.00000 79 -9.6514 2.00000 80 -9.6285 2.00000 81 -9.6139 2.00000 82 -9.5025 2.00000 83 -9.4834 2.00000 84 -9.3924 2.00000 85 -9.1392 2.00000 86 -8.7315 2.00000 87 -8.6622 2.00000 88 -8.5404 2.00000 89 -8.4943 2.00000 90 -8.3876 2.00000 91 -8.3465 2.00000 92 -8.3082 2.00000 93 -8.2794 2.00000 94 -8.2221 2.00000 95 -8.1267 2.00000 96 -8.1197 2.00000 97 -8.0117 2.00000 98 -7.9896 2.00000 99 -7.9226 2.00000 100 -7.8442 2.00000 101 -7.8087 2.00000 102 -7.7750 2.00000 103 -7.7626 2.00000 104 -7.7256 2.00000 105 -7.6931 2.00000 106 -7.6846 2.00000 107 -7.6697 2.00000 108 -7.5908 2.00000 109 -7.5833 2.00000 110 -7.5431 2.00000 111 -7.5251 2.00000 112 -7.4343 2.00000 113 -7.4291 2.00000 114 -7.2339 2.00000 115 -7.0875 2.00000 116 -6.9318 2.00000 117 -6.7561 2.00000 118 -6.7532 2.00000 119 -6.7007 2.00000 120 -6.6729 2.00000 121 -6.6452 2.00000 122 -6.6329 2.00000 123 -6.5002 2.00000 124 -6.4225 2.00000 125 -6.2460 2.00000 126 -6.1432 2.00000 127 -6.0306 2.00000 128 -6.0250 2.00000 129 -5.9717 2.00000 130 -5.9633 2.00000 131 -5.9028 2.00000 132 -5.8384 2.00000 133 -5.3781 2.00000 134 -5.2991 2.00000 135 -5.2524 2.00000 136 -5.1967 2.00000 137 -5.0094 2.00000 138 -4.9531 2.00000 139 -4.8465 2.00000 140 -4.7128 2.00000 141 -4.5087 2.00000 142 -4.4339 2.00000 143 -4.3754 2.00000 144 -4.2699 2.00000 145 -4.2094 2.00000 146 -4.1240 2.00000 147 -3.8999 2.00000 148 -3.8785 2.00000 149 -3.7521 2.00000 150 -3.7491 2.00000 151 -3.6487 2.00000 152 -3.6294 2.00000 153 -3.4726 2.00000 154 -3.3870 2.00000 155 -2.4354 2.00000 156 -2.3688 2.00000 157 -2.1823 2.00000 158 -2.0891 2.00000 159 -1.8830 1.98603 160 -1.8515 1.88339 161 -1.7695 0.45348 162 -0.5589 0.00000 163 -0.0455 0.00000 164 -0.0052 0.00000 165 0.6408 0.00000 166 1.0299 0.00000 167 1.4745 0.00000 168 1.6067 0.00000 169 1.7737 0.00000 170 1.8831 0.00000 171 2.0352 0.00000 172 2.1666 0.00000 173 2.4528 0.00000 174 2.4665 0.00000 175 2.6662 0.00000 176 2.7061 0.00000 177 2.8214 0.00000 178 2.8993 0.00000 179 2.9412 0.00000 180 3.0549 0.00000 181 3.0670 0.00000 182 3.1612 0.00000 183 3.1813 0.00000 184 3.2619 0.00000 185 3.3345 0.00000 186 3.4681 0.00000 187 3.5290 0.00000 188 3.6232 0.00000 189 3.6918 0.00000 190 3.7911 0.00000 191 3.8319 0.00000 192 4.0080 0.00000 193 4.0196 0.00000 194 4.1544 0.00000 195 4.1616 0.00000 196 4.2400 0.00000 197 4.3294 0.00000 198 4.3473 0.00000 199 4.5042 0.00000 200 4.5707 0.00000 201 4.6325 0.00000 202 4.7062 0.00000 203 4.9350 0.00000 204 4.9516 0.00000 205 5.0166 0.00000 206 5.1196 0.00000 207 5.1377 0.00000 208 5.2373 0.00000 209 5.3017 0.00000 210 5.3514 0.00000 211 5.3974 0.00000 212 5.4431 0.00000 213 5.4643 0.00000 214 5.6124 0.00000 215 5.6343 0.00000 216 5.6689 0.00000 217 5.7158 0.00000 218 5.7219 0.00000 219 5.7904 0.00000 220 5.8779 0.00000 221 5.9282 0.00000 222 5.9324 0.00000 223 5.9894 0.00000 224 6.0447 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3493 2.00000 2 -28.3406 2.00000 3 -26.4042 2.00000 4 -26.4004 2.00000 5 -25.6547 2.00000 6 -25.6333 2.00000 7 -25.3998 2.00000 8 -25.3869 2.00000 9 -25.2349 2.00000 10 -25.1480 2.00000 11 -24.9702 2.00000 12 -24.9687 2.00000 13 -24.5669 2.00000 14 -24.5580 2.00000 15 -24.3908 2.00000 16 -24.3804 2.00000 17 -24.2586 2.00000 18 -24.2495 2.00000 19 -24.0635 2.00000 20 -24.0327 2.00000 21 -23.9544 2.00000 22 -23.8743 2.00000 23 -23.3170 2.00000 24 -23.3096 2.00000 25 -23.1110 2.00000 26 -23.1053 2.00000 27 -22.1579 2.00000 28 -22.1561 2.00000 29 -21.8200 2.00000 30 -21.8194 2.00000 31 -21.5168 2.00000 32 -21.4733 2.00000 33 -21.2118 2.00000 34 -21.1673 2.00000 35 -20.3062 2.00000 36 -20.2748 2.00000 37 -20.2625 2.00000 38 -20.2523 2.00000 39 -20.0227 2.00000 40 -19.9857 2.00000 41 -14.6719 2.00000 42 -14.4893 2.00000 43 -14.2736 2.00000 44 -14.2656 2.00000 45 -13.6989 2.00000 46 -13.6146 2.00000 47 -13.2799 2.00000 48 -13.2167 2.00000 49 -13.0295 2.00000 50 -13.0109 2.00000 51 -12.9421 2.00000 52 -12.8196 2.00000 53 -12.5546 2.00000 54 -12.3924 2.00000 55 -11.8679 2.00000 56 -11.8235 2.00000 57 -11.4849 2.00000 58 -11.4431 2.00000 59 -11.2737 2.00000 60 -11.2228 2.00000 61 -11.1691 2.00000 62 -11.0851 2.00000 63 -10.9811 2.00000 64 -10.9661 2.00000 65 -10.7894 2.00000 66 -10.6982 2.00000 67 -10.6909 2.00000 68 -10.6203 2.00000 69 -10.5089 2.00000 70 -10.4474 2.00000 71 -10.1829 2.00000 72 -10.0649 2.00000 73 -10.0348 2.00000 74 -9.9523 2.00000 75 -9.9206 2.00000 76 -9.9172 2.00000 77 -9.8419 2.00000 78 -9.8240 2.00000 79 -9.7045 2.00000 80 -9.6677 2.00000 81 -9.5728 2.00000 82 -9.4847 2.00000 83 -9.4630 2.00000 84 -9.3654 2.00000 85 -9.0924 2.00000 86 -8.8159 2.00000 87 -8.6948 2.00000 88 -8.5676 2.00000 89 -8.4960 2.00000 90 -8.4130 2.00000 91 -8.3580 2.00000 92 -8.3479 2.00000 93 -8.2086 2.00000 94 -8.2017 2.00000 95 -8.0896 2.00000 96 -8.0702 2.00000 97 -7.9896 2.00000 98 -7.9873 2.00000 99 -7.9811 2.00000 100 -7.9514 2.00000 101 -7.8814 2.00000 102 -7.8668 2.00000 103 -7.7890 2.00000 104 -7.7600 2.00000 105 -7.6886 2.00000 106 -7.6480 2.00000 107 -7.6375 2.00000 108 -7.5755 2.00000 109 -7.5585 2.00000 110 -7.5233 2.00000 111 -7.5012 2.00000 112 -7.4905 2.00000 113 -7.3889 2.00000 114 -7.3518 2.00000 115 -7.0052 2.00000 116 -6.9758 2.00000 117 -6.7608 2.00000 118 -6.7557 2.00000 119 -6.6904 2.00000 120 -6.6606 2.00000 121 -6.6565 2.00000 122 -6.6289 2.00000 123 -6.3784 2.00000 124 -6.3705 2.00000 125 -6.2254 2.00000 126 -6.1819 2.00000 127 -6.1539 2.00000 128 -6.0766 2.00000 129 -5.9765 2.00000 130 -5.9669 2.00000 131 -5.9405 2.00000 132 -5.9351 2.00000 133 -5.4029 2.00000 134 -5.3502 2.00000 135 -5.2349 2.00000 136 -5.1937 2.00000 137 -4.9867 2.00000 138 -4.9602 2.00000 139 -4.8350 2.00000 140 -4.7702 2.00000 141 -4.4869 2.00000 142 -4.4603 2.00000 143 -4.3146 2.00000 144 -4.2736 2.00000 145 -4.2179 2.00000 146 -4.1900 2.00000 147 -3.9013 2.00000 148 -3.8976 2.00000 149 -3.7378 2.00000 150 -3.7275 2.00000 151 -3.6538 2.00000 152 -3.6508 2.00000 153 -3.4402 2.00000 154 -3.3968 2.00000 155 -2.4088 2.00000 156 -2.3767 2.00000 157 -2.1554 2.00000 158 -2.1096 2.00000 159 -1.8816 1.98452 160 -1.8662 1.95265 161 -1.4252 0.00000 162 -0.6794 0.00000 163 0.0272 0.00000 164 0.2359 0.00000 165 0.4637 0.00000 166 0.9404 0.00000 167 1.1784 0.00000 168 1.5245 0.00000 169 1.6246 0.00000 170 1.8246 0.00000 171 2.1462 0.00000 172 2.3221 0.00000 173 2.4075 0.00000 174 2.5067 0.00000 175 2.6351 0.00000 176 2.7188 0.00000 177 2.7923 0.00000 178 2.9007 0.00000 179 3.0954 0.00000 180 3.1471 0.00000 181 3.2369 0.00000 182 3.2781 0.00000 183 3.3144 0.00000 184 3.3226 0.00000 185 3.3513 0.00000 186 3.4003 0.00000 187 3.4906 0.00000 188 3.6599 0.00000 189 3.7693 0.00000 190 3.8297 0.00000 191 3.8514 0.00000 192 3.9527 0.00000 193 4.0579 0.00000 194 4.1250 0.00000 195 4.1308 0.00000 196 4.3716 0.00000 197 4.4604 0.00000 198 4.5044 0.00000 199 4.5574 0.00000 200 4.6351 0.00000 201 4.6919 0.00000 202 4.7445 0.00000 203 4.8254 0.00000 204 4.8575 0.00000 205 4.8870 0.00000 206 5.0227 0.00000 207 5.0623 0.00000 208 5.1702 0.00000 209 5.1782 0.00000 210 5.3149 0.00000 211 5.4111 0.00000 212 5.4303 0.00000 213 5.4771 0.00000 214 5.5084 0.00000 215 5.5866 0.00000 216 5.5950 0.00000 217 5.6758 0.00000 218 5.8097 0.00000 219 5.8235 0.00000 220 5.8846 0.00000 221 5.9237 0.00000 222 5.9284 0.00000 223 6.0083 0.00000 224 6.0934 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3473 2.00000 2 -28.3473 2.00000 3 -26.4024 2.00000 4 -26.4024 2.00000 5 -25.6402 2.00000 6 -25.6402 2.00000 7 -25.4226 2.00000 8 -25.4226 2.00000 9 -25.1393 2.00000 10 -25.1393 2.00000 11 -24.9812 2.00000 12 -24.9812 2.00000 13 -24.5155 2.00000 14 -24.5155 2.00000 15 -24.3866 2.00000 16 -24.3863 2.00000 17 -24.1986 2.00000 18 -24.1986 2.00000 19 -24.1613 2.00000 20 -24.1613 2.00000 21 -23.9276 2.00000 22 -23.9276 2.00000 23 -23.3105 2.00000 24 -23.3105 2.00000 25 -23.1102 2.00000 26 -23.1102 2.00000 27 -22.1600 2.00000 28 -22.1600 2.00000 29 -21.7934 2.00000 30 -21.7934 2.00000 31 -21.5154 2.00000 32 -21.5154 2.00000 33 -21.1978 2.00000 34 -21.1977 2.00000 35 -20.2905 2.00000 36 -20.2901 2.00000 37 -20.2457 2.00000 38 -20.2454 2.00000 39 -20.0104 2.00000 40 -20.0103 2.00000 41 -14.5294 2.00000 42 -14.5294 2.00000 43 -14.2699 2.00000 44 -14.2699 2.00000 45 -13.4459 2.00000 46 -13.4459 2.00000 47 -13.3494 2.00000 48 -13.3494 2.00000 49 -13.0460 2.00000 50 -13.0460 2.00000 51 -12.7824 2.00000 52 -12.7824 2.00000 53 -12.6413 2.00000 54 -12.6413 2.00000 55 -11.7314 2.00000 56 -11.7314 2.00000 57 -11.5320 2.00000 58 -11.5320 2.00000 59 -11.3563 2.00000 60 -11.3563 2.00000 61 -11.2338 2.00000 62 -11.2338 2.00000 63 -10.9811 2.00000 64 -10.9811 2.00000 65 -10.7461 2.00000 66 -10.7460 2.00000 67 -10.6498 2.00000 68 -10.6498 2.00000 69 -10.5661 2.00000 70 -10.5661 2.00000 71 -10.1444 2.00000 72 -10.1444 2.00000 73 -9.9713 2.00000 74 -9.9713 2.00000 75 -9.9101 2.00000 76 -9.9101 2.00000 77 -9.7130 2.00000 78 -9.7130 2.00000 79 -9.6330 2.00000 80 -9.6330 2.00000 81 -9.6208 2.00000 82 -9.6208 2.00000 83 -9.4761 2.00000 84 -9.4761 2.00000 85 -8.9497 2.00000 86 -8.9497 2.00000 87 -8.5622 2.00000 88 -8.5622 2.00000 89 -8.4400 2.00000 90 -8.4400 2.00000 91 -8.3303 2.00000 92 -8.3303 2.00000 93 -8.2887 2.00000 94 -8.2887 2.00000 95 -8.0924 2.00000 96 -8.0923 2.00000 97 -7.9922 2.00000 98 -7.9921 2.00000 99 -7.8868 2.00000 100 -7.8868 2.00000 101 -7.8434 2.00000 102 -7.8434 2.00000 103 -7.6993 2.00000 104 -7.6993 2.00000 105 -7.6565 2.00000 106 -7.6565 2.00000 107 -7.5830 2.00000 108 -7.5830 2.00000 109 -7.5559 2.00000 110 -7.5559 2.00000 111 -7.5125 2.00000 112 -7.5123 2.00000 113 -7.3555 2.00000 114 -7.3554 2.00000 115 -7.0681 2.00000 116 -7.0681 2.00000 117 -6.8182 2.00000 118 -6.8181 2.00000 119 -6.6838 2.00000 120 -6.6838 2.00000 121 -6.6070 2.00000 122 -6.6069 2.00000 123 -6.4191 2.00000 124 -6.4190 2.00000 125 -6.1216 2.00000 126 -6.1215 2.00000 127 -6.0814 2.00000 128 -6.0814 2.00000 129 -5.9821 2.00000 130 -5.9821 2.00000 131 -5.8707 2.00000 132 -5.8707 2.00000 133 -5.3190 2.00000 134 -5.3189 2.00000 135 -5.2299 2.00000 136 -5.2299 2.00000 137 -4.9823 2.00000 138 -4.9822 2.00000 139 -4.7682 2.00000 140 -4.7681 2.00000 141 -4.4621 2.00000 142 -4.4621 2.00000 143 -4.3109 2.00000 144 -4.3108 2.00000 145 -4.2087 2.00000 146 -4.2086 2.00000 147 -3.8944 2.00000 148 -3.8941 2.00000 149 -3.7231 2.00000 150 -3.7228 2.00000 151 -3.6712 2.00000 152 -3.6710 2.00000 153 -3.4226 2.00000 154 -3.4226 2.00000 155 -2.3958 2.00000 156 -2.3956 2.00000 157 -2.1358 2.00000 158 -2.1354 2.00000 159 -1.8714 1.96684 160 -1.8709 1.96578 161 -1.3675 0.00000 162 -1.3675 0.00000 163 0.3037 0.00000 164 0.3037 0.00000 165 1.0990 0.00000 166 1.0990 0.00000 167 1.1694 0.00000 168 1.1694 0.00000 169 1.6861 0.00000 170 1.6861 0.00000 171 2.0060 0.00000 172 2.0060 0.00000 173 2.4513 0.00000 174 2.4513 0.00000 175 2.7218 0.00000 176 2.7219 0.00000 177 2.9291 0.00000 178 2.9291 0.00000 179 3.0979 0.00000 180 3.0979 0.00000 181 3.1944 0.00000 182 3.1944 0.00000 183 3.2675 0.00000 184 3.2675 0.00000 185 3.3686 0.00000 186 3.3686 0.00000 187 3.6105 0.00000 188 3.6105 0.00000 189 3.7046 0.00000 190 3.7047 0.00000 191 3.9627 0.00000 192 3.9627 0.00000 193 4.2260 0.00000 194 4.2260 0.00000 195 4.2924 0.00000 196 4.2925 0.00000 197 4.4239 0.00000 198 4.4239 0.00000 199 4.4918 0.00000 200 4.4918 0.00000 201 4.7142 0.00000 202 4.7143 0.00000 203 4.8176 0.00000 204 4.8177 0.00000 205 4.9541 0.00000 206 4.9541 0.00000 207 5.0562 0.00000 208 5.0562 0.00000 209 5.0957 0.00000 210 5.0958 0.00000 211 5.3292 0.00000 212 5.3292 0.00000 213 5.4454 0.00000 214 5.4455 0.00000 215 5.6208 0.00000 216 5.6209 0.00000 217 5.7047 0.00000 218 5.7047 0.00000 219 5.7384 0.00000 220 5.7384 0.00000 221 5.8834 0.00000 222 5.8834 0.00000 223 5.9157 0.00000 224 5.9158 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3458 2.00000 2 -28.3441 2.00000 3 -26.4027 2.00000 4 -26.4018 2.00000 5 -25.6486 2.00000 6 -25.6272 2.00000 7 -25.4322 2.00000 8 -25.4232 2.00000 9 -25.1447 2.00000 10 -25.1221 2.00000 11 -25.0345 2.00000 12 -24.9559 2.00000 13 -24.5754 2.00000 14 -24.5648 2.00000 15 -24.3859 2.00000 16 -24.3853 2.00000 17 -24.2568 2.00000 18 -24.2513 2.00000 19 -24.0621 2.00000 20 -24.0318 2.00000 21 -23.9384 2.00000 22 -23.8853 2.00000 23 -23.3146 2.00000 24 -23.3117 2.00000 25 -23.1138 2.00000 26 -23.1030 2.00000 27 -22.1572 2.00000 28 -22.1569 2.00000 29 -21.8268 2.00000 30 -21.8171 2.00000 31 -21.5071 2.00000 32 -21.4706 2.00000 33 -21.2209 2.00000 34 -21.1659 2.00000 35 -20.3086 2.00000 36 -20.2779 2.00000 37 -20.2566 2.00000 38 -20.2531 2.00000 39 -20.0254 2.00000 40 -19.9825 2.00000 41 -14.6193 2.00000 42 -14.5795 2.00000 43 -14.2756 2.00000 44 -14.2644 2.00000 45 -13.6087 2.00000 46 -13.4720 2.00000 47 -13.3211 2.00000 48 -13.3061 2.00000 49 -13.0889 2.00000 50 -13.0702 2.00000 51 -12.9131 2.00000 52 -12.8467 2.00000 53 -12.5879 2.00000 54 -12.4088 2.00000 55 -11.7471 2.00000 56 -11.6405 2.00000 57 -11.5429 2.00000 58 -11.5287 2.00000 59 -11.3368 2.00000 60 -11.2314 2.00000 61 -11.1727 2.00000 62 -11.0575 2.00000 63 -10.9851 2.00000 64 -10.9384 2.00000 65 -10.7775 2.00000 66 -10.7315 2.00000 67 -10.7278 2.00000 68 -10.6390 2.00000 69 -10.5169 2.00000 70 -10.4728 2.00000 71 -10.1128 2.00000 72 -10.0579 2.00000 73 -9.9723 2.00000 74 -9.9696 2.00000 75 -9.9427 2.00000 76 -9.9139 2.00000 77 -9.8513 2.00000 78 -9.7779 2.00000 79 -9.6863 2.00000 80 -9.6140 2.00000 81 -9.5973 2.00000 82 -9.5406 2.00000 83 -9.4476 2.00000 84 -9.4120 2.00000 85 -9.0203 2.00000 86 -9.0001 2.00000 87 -8.6689 2.00000 88 -8.5573 2.00000 89 -8.4696 2.00000 90 -8.4665 2.00000 91 -8.4114 2.00000 92 -8.3210 2.00000 93 -8.2097 2.00000 94 -8.1548 2.00000 95 -8.1413 2.00000 96 -8.0334 2.00000 97 -8.0081 2.00000 98 -7.9874 2.00000 99 -7.9651 2.00000 100 -7.9622 2.00000 101 -7.8593 2.00000 102 -7.8269 2.00000 103 -7.7342 2.00000 104 -7.7309 2.00000 105 -7.6986 2.00000 106 -7.6580 2.00000 107 -7.6026 2.00000 108 -7.5535 2.00000 109 -7.5220 2.00000 110 -7.5068 2.00000 111 -7.5001 2.00000 112 -7.4681 2.00000 113 -7.4123 2.00000 114 -7.3343 2.00000 115 -7.1250 2.00000 116 -7.0329 2.00000 117 -6.8769 2.00000 118 -6.7465 2.00000 119 -6.6875 2.00000 120 -6.6687 2.00000 121 -6.6230 2.00000 122 -6.5582 2.00000 123 -6.4340 2.00000 124 -6.2654 2.00000 125 -6.2057 2.00000 126 -6.1988 2.00000 127 -6.1483 2.00000 128 -6.1408 2.00000 129 -5.9789 2.00000 130 -5.9771 2.00000 131 -5.9395 2.00000 132 -5.9225 2.00000 133 -5.4297 2.00000 134 -5.3133 2.00000 135 -5.2206 2.00000 136 -5.1762 2.00000 137 -4.9696 2.00000 138 -4.9589 2.00000 139 -4.8398 2.00000 140 -4.8006 2.00000 141 -4.5062 2.00000 142 -4.4236 2.00000 143 -4.3403 2.00000 144 -4.2795 2.00000 145 -4.2099 2.00000 146 -4.1804 2.00000 147 -3.9048 2.00000 148 -3.8892 2.00000 149 -3.7656 2.00000 150 -3.7037 2.00000 151 -3.6766 2.00000 152 -3.6524 2.00000 153 -3.4217 2.00000 154 -3.3999 2.00000 155 -2.4272 2.00000 156 -2.3683 2.00000 157 -2.1580 2.00000 158 -2.1005 2.00000 159 -1.8752 1.97477 160 -1.8688 1.96031 161 -1.1257 0.00000 162 -1.0530 0.00000 163 -0.0988 0.00000 164 0.0636 0.00000 165 0.7792 0.00000 166 0.9960 0.00000 167 1.3711 0.00000 168 1.5817 0.00000 169 1.8122 0.00000 170 1.8902 0.00000 171 2.0324 0.00000 172 2.0789 0.00000 173 2.5119 0.00000 174 2.5315 0.00000 175 2.6002 0.00000 176 2.7484 0.00000 177 2.8066 0.00000 178 2.8347 0.00000 179 3.0066 0.00000 180 3.0501 0.00000 181 3.1887 0.00000 182 3.2268 0.00000 183 3.2637 0.00000 184 3.3152 0.00000 185 3.3835 0.00000 186 3.3884 0.00000 187 3.5978 0.00000 188 3.6060 0.00000 189 3.6933 0.00000 190 3.7278 0.00000 191 3.8327 0.00000 192 3.8344 0.00000 193 4.0917 0.00000 194 4.1862 0.00000 195 4.2955 0.00000 196 4.3088 0.00000 197 4.4250 0.00000 198 4.4816 0.00000 199 4.5670 0.00000 200 4.6061 0.00000 201 4.7090 0.00000 202 4.8295 0.00000 203 4.8507 0.00000 204 4.9492 0.00000 205 4.9779 0.00000 206 4.9810 0.00000 207 5.0317 0.00000 208 5.1549 0.00000 209 5.2563 0.00000 210 5.3091 0.00000 211 5.4001 0.00000 212 5.4073 0.00000 213 5.4932 0.00000 214 5.5141 0.00000 215 5.5703 0.00000 216 5.6227 0.00000 217 5.6709 0.00000 218 5.6897 0.00000 219 5.7734 0.00000 220 5.8304 0.00000 221 5.8530 0.00000 222 5.9106 0.00000 223 5.9752 0.00000 224 5.9774 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.958 -0.003 0.011 -0.007 -0.005 0.023 -0.014 -0.001 -0.003 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.001 -0.002 0.006 0.023 -0.000 10.351 0.002 -0.001 14.571 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.007 -0.042 0.024 -0.001 0.005 -0.004 0.007 0.014 -0.010 -0.019 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.094 0.007 0.004 -0.010 -0.001 -0.001 -0.003 -0.003 -0.000 -0.000 -0.013 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.011 0.117 -0.001 0.001 -0.013 -0.010 0.001 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.010 0.000 0.000 0.001 0.019 0.007 0.002 0.012 0.009 0.014 -0.001 -0.003 0.002 0.001 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.008 0.008 -0.019 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.008 0.044 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289220 Edisp (eV): -5.26562 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.84590 79157.04085-85701.91680 -325.16565 505.52879 143.67217 Hartree 83724.88978 83991.76345-78047.40880 -132.80973 238.01524 109.68065 E(xc) -1470.24517 -1470.34410 -1473.30732 -0.93912 1.44030 0.26253 Local ************************159396.77250 410.75257 -679.51289 -254.22258 n-local -843.78349 -836.94920 -853.97451 -2.60851 1.67757 0.73301 augment 206.49478 210.26530 219.20891 3.04086 -4.23969 0.18092 Kinetic 6059.61092 6100.05076 6251.26977 47.61883 -62.70786 -0.43368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72213 -6.69117 -5.86462 0.03365 0.12416 -0.06046 ------------------------------------------------------------------------------------- Total 3.15368 -1.63911 -2.48222 -0.07708 0.32563 -0.18746 in kB 2.72226 -1.41488 -2.14265 -0.06654 0.28108 -0.16181 external pressure = -0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.371E+01 -.209E+00 0.148E+03 -.292E+01 0.481E+00 -.149E+03 -.876E+00 -.282E+00 0.143E+01 -.195E-03 0.881E-03 0.273E-02 0.371E+01 -.208E+00 0.148E+03 -.292E+01 0.481E+00 -.149E+03 -.876E+00 -.282E+00 0.143E+01 0.170E-05 -.131E-03 0.269E-02 0.195E+01 -.226E+01 -.278E+03 -.223E+01 0.170E+01 0.277E+03 0.305E+00 0.578E+00 0.126E+01 0.144E-04 0.618E-04 0.121E-02 0.195E+01 -.226E+01 -.278E+03 -.223E+01 0.170E+01 0.277E+03 0.305E+00 0.578E+00 0.126E+01 0.163E-04 0.409E-04 0.120E-02 -.658E+01 -.105E+02 -.289E+03 0.522E+01 0.121E+02 0.284E+03 0.140E+01 -.165E+01 0.552E+01 -.160E-02 -.132E-03 0.843E-02 0.503E+01 0.424E+01 0.993E+03 -.650E+01 -.689E+01 -.100E+04 0.147E+01 0.254E+01 0.631E+01 -.204E-03 0.300E-02 0.278E-02 -.658E+01 -.105E+02 -.289E+03 0.522E+01 0.121E+02 0.284E+03 0.140E+01 -.165E+01 0.552E+01 -.164E-02 -.304E-03 0.826E-02 0.503E+01 0.424E+01 0.993E+03 -.650E+01 -.689E+01 -.100E+04 0.147E+01 0.254E+01 0.631E+01 -.642E-03 0.364E-02 0.990E-02 -.186E+03 0.104E+03 -.194E+03 0.221E+03 -.125E+03 0.185E+03 -.352E+02 0.207E+02 0.911E+01 0.231E-02 0.213E-02 0.102E-01 0.211E+03 -.157E+03 0.112E+04 -.244E+03 0.185E+03 -.113E+04 0.327E+02 -.279E+02 0.163E+02 -.136E-02 -.617E-02 -.370E-03 -.186E+03 0.104E+03 -.194E+03 0.221E+03 -.125E+03 0.185E+03 -.352E+02 0.207E+02 0.911E+01 0.229E-02 0.218E-02 0.104E-01 0.211E+03 -.157E+03 0.112E+04 -.244E+03 0.185E+03 -.113E+04 0.327E+02 -.279E+02 0.163E+02 0.264E-02 -.126E-01 -.747E-03 -.325E+02 -.984E+02 -.838E+03 0.362E+02 0.111E+03 0.869E+03 -.381E+01 -.123E+02 -.316E+02 0.416E-02 0.667E-03 0.131E-01 -.747E+01 0.228E+03 0.127E+04 0.882E+01 -.268E+03 -.130E+04 -.135E+01 0.407E+02 0.351E+02 0.598E-03 -.907E-03 0.810E-02 -.325E+02 -.984E+02 -.838E+03 0.362E+02 0.111E+03 0.869E+03 -.381E+01 -.123E+02 -.316E+02 0.415E-02 0.569E-03 0.131E-01 -.747E+01 0.228E+03 0.127E+04 0.882E+01 -.268E+03 -.130E+04 -.135E+01 0.407E+02 0.351E+02 0.728E-03 -.774E-02 0.564E-02 0.813E+01 -.188E+03 0.699E+02 -.103E+02 0.226E+03 -.104E+03 0.218E+01 -.376E+02 0.340E+02 -.331E-04 0.319E-02 0.189E-01 0.568E+02 0.105E+03 0.491E+03 -.620E+02 -.118E+03 -.461E+03 0.513E+01 0.135E+02 -.296E+02 -.561E-03 0.250E-02 0.408E-02 0.813E+01 -.188E+03 0.699E+02 -.103E+02 0.226E+03 -.104E+03 0.218E+01 -.376E+02 0.340E+02 -.112E-03 0.270E-02 0.188E-01 0.568E+02 0.105E+03 0.491E+03 -.620E+02 -.118E+03 -.461E+03 0.513E+01 0.135E+02 -.296E+02 -.177E-02 -.105E-02 0.115E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.330E+02 0.278E+02 0.529E+01 0.112E-02 0.276E-02 0.150E-01 -.240E+03 -.983E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.189E+02 0.714E+01 -.657E-02 -.473E-02 0.710E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.330E+02 0.278E+02 0.529E+01 0.108E-02 0.273E-02 0.147E-01 -.240E+03 -.983E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.189E+02 0.714E+01 -.209E-02 -.482E-03 0.225E-02 -.155E+02 -.234E+02 0.220E+03 0.610E+01 0.249E+02 -.259E+03 0.943E+01 -.157E+01 0.385E+02 -.338E-02 -.254E-02 0.145E-01 0.207E+02 0.359E+02 0.588E+03 -.129E+02 -.468E+02 -.561E+03 -.783E+01 0.109E+02 -.266E+02 0.652E-04 0.112E-02 0.351E-02 -.155E+02 -.234E+02 0.220E+03 0.610E+01 0.249E+02 -.259E+03 0.943E+01 -.157E+01 0.385E+02 -.361E-02 -.353E-02 0.150E-01 0.207E+02 0.359E+02 0.588E+03 -.129E+02 -.468E+02 -.561E+03 -.783E+01 0.109E+02 -.266E+02 0.269E-02 -.407E-02 0.275E-02 -.349E+02 0.298E+02 0.708E+02 0.725E+02 -.384E+02 -.516E+02 -.376E+02 0.849E+01 -.192E+02 -.621E-02 0.124E-01 0.482E-02 0.519E+02 -.562E+02 0.768E+03 -.768E+02 0.663E+02 -.760E+03 0.250E+02 -.101E+02 -.842E+01 -.309E-02 -.953E-02 0.100E-01 -.349E+02 0.298E+02 0.708E+02 0.725E+02 -.384E+02 -.516E+02 -.376E+02 0.849E+01 -.192E+02 -.649E-02 0.135E-01 0.440E-02 0.519E+02 -.562E+02 0.768E+03 -.768E+02 0.663E+02 -.760E+03 0.250E+02 -.101E+02 -.842E+01 -.961E-03 -.261E-02 0.959E-02 0.506E+02 -.268E+02 0.182E+03 -.716E+02 0.405E+02 -.154E+03 0.211E+02 -.138E+02 -.288E+02 -.340E-02 -.621E-02 0.124E-01 -.554E+02 -.844E+01 0.509E+03 0.408E+02 -.616E+01 -.484E+03 0.146E+02 0.146E+02 -.251E+02 0.831E-04 -.102E-02 0.557E-02 0.506E+02 -.268E+02 0.182E+03 -.716E+02 0.405E+02 -.154E+03 0.211E+02 -.138E+02 -.288E+02 -.335E-02 -.707E-02 0.982E-02 -.554E+02 -.844E+01 0.509E+03 0.408E+02 -.616E+01 -.484E+03 0.146E+02 0.146E+02 -.251E+02 0.193E-02 -.128E-02 0.857E-02 0.729E+01 -.932E+00 -.749E+03 -.244E+02 0.214E+01 0.776E+03 0.172E+02 -.121E+01 -.271E+02 0.657E-02 0.998E-03 0.537E-02 0.142E+02 0.608E+01 -.108E+04 -.311E+02 0.130E+02 0.111E+04 0.170E+02 -.190E+02 -.277E+02 -.712E-03 -.786E-02 0.464E-02 0.729E+01 -.932E+00 -.749E+03 -.244E+02 0.214E+01 0.776E+03 0.172E+02 -.121E+01 -.271E+02 0.655E-02 0.926E-03 0.542E-02 0.142E+02 0.608E+01 -.108E+04 -.311E+02 0.130E+02 0.111E+04 0.170E+02 -.190E+02 -.277E+02 -.703E-03 -.787E-02 0.460E-02 0.491E+01 0.103E+01 -.805E+03 0.930E+01 0.130E+01 0.833E+03 -.143E+02 -.231E+01 -.275E+02 0.540E-02 0.371E-02 0.498E-02 -.310E+02 0.182E+02 -.106E+04 0.673E+02 -.105E+02 0.107E+04 -.363E+02 -.769E+01 -.118E+02 -.656E-02 0.705E-02 0.901E-03 0.491E+01 0.103E+01 -.805E+03 0.930E+01 0.130E+01 0.833E+03 -.143E+02 -.231E+01 -.275E+02 0.540E-02 0.378E-02 0.494E-02 -.310E+02 0.182E+02 -.106E+04 0.673E+02 -.105E+02 0.107E+04 -.363E+02 -.769E+01 -.118E+02 -.658E-02 0.705E-02 0.933E-03 -.202E+02 -.442E+02 -.109E+04 0.389E+02 0.548E+02 0.106E+04 -.188E+02 -.107E+02 0.362E+02 0.355E-02 0.401E-03 -.147E-02 0.658E+01 -.796E+01 -.418E+03 -.535E+01 0.201E+02 0.444E+03 -.131E+01 -.121E+02 -.256E+02 0.499E-02 -.156E-02 0.740E-02 -.202E+02 -.442E+02 -.109E+04 0.389E+02 0.548E+02 0.106E+04 -.188E+02 -.107E+02 0.362E+02 0.355E-02 0.417E-03 -.147E-02 0.658E+01 -.796E+01 -.418E+03 -.535E+01 0.201E+02 0.444E+03 -.131E+01 -.121E+02 -.256E+02 0.497E-02 -.143E-02 0.756E-02 0.137E+02 -.432E+02 -.316E+02 -.160E+02 0.486E+02 0.374E+02 0.231E+01 -.540E+01 -.582E+01 -.585E-04 -.115E-03 0.189E-02 0.242E+01 0.154E+02 0.174E+03 -.618E+00 -.184E+02 -.179E+03 -.180E+01 0.301E+01 0.485E+01 -.738E-03 0.103E-02 0.168E-02 0.137E+02 -.432E+02 -.316E+02 -.160E+02 0.486E+02 0.374E+02 0.231E+01 -.540E+01 -.582E+01 -.722E-04 -.179E-03 0.199E-02 0.242E+01 0.154E+02 0.174E+03 -.618E+00 -.184E+02 -.179E+03 -.180E+01 0.301E+01 0.485E+01 0.256E-03 -.314E-03 0.100E-02 -.457E+02 0.343E+02 -.124E+01 0.514E+02 -.393E+02 0.446E+01 -.567E+01 0.498E+01 -.321E+01 0.219E-04 0.944E-05 0.203E-02 0.385E+02 -.222E+02 0.129E+03 -.436E+02 0.272E+02 -.131E+03 0.505E+01 -.499E+01 0.188E+01 0.929E-04 0.365E-03 0.843E-03 -.457E+02 0.343E+02 -.124E+01 0.514E+02 -.393E+02 0.446E+01 -.567E+01 0.498E+01 -.321E+01 -.187E-04 -.148E-03 0.207E-02 0.385E+02 -.222E+02 0.129E+03 -.436E+02 0.272E+02 -.131E+03 0.505E+01 -.499E+01 0.188E+01 0.420E-03 -.677E-03 0.144E-02 0.514E+02 0.520E+02 0.531E+02 -.570E+02 -.574E+02 -.560E+02 0.560E+01 0.543E+01 0.285E+01 0.674E-04 0.785E-03 0.190E-02 -.367E+02 -.219E+02 0.115E+03 0.431E+02 0.255E+02 -.114E+03 -.631E+01 -.361E+01 -.607E+00 -.264E-03 -.487E-03 0.142E-02 0.514E+02 0.520E+02 0.531E+02 -.570E+02 -.574E+02 -.560E+02 0.560E+01 0.543E+01 0.285E+01 0.216E-04 0.101E-02 0.188E-02 -.367E+02 -.219E+02 0.115E+03 0.431E+02 0.255E+02 -.114E+03 -.631E+01 -.361E+01 -.607E+00 0.338E-03 0.474E-03 0.837E-03 0.343E+02 -.606E+02 0.214E+02 -.379E+02 0.681E+02 -.219E+02 0.350E+01 -.739E+01 0.595E+00 0.487E-03 -.105E-02 0.187E-02 -.112E+02 0.260E+02 0.192E+03 0.120E+02 -.318E+02 -.196E+03 -.826E+00 0.582E+01 0.458E+01 -.488E-03 -.772E-03 0.691E-03 0.343E+02 -.606E+02 0.214E+02 -.379E+02 0.681E+02 -.219E+02 0.350E+01 -.739E+01 0.595E+00 0.449E-03 -.921E-03 0.169E-02 -.112E+02 0.260E+02 0.192E+03 0.120E+02 -.318E+02 -.196E+03 -.826E+00 0.582E+01 0.458E+01 0.833E-04 0.107E-02 0.792E-03 -.679E+02 -.104E+02 0.661E+02 0.754E+02 0.107E+02 -.684E+02 -.752E+01 -.234E+00 0.232E+01 0.608E-03 -.222E-03 0.170E-02 -.181E+01 -.248E+01 0.159E+03 -.114E+01 0.297E+01 -.163E+03 0.300E+01 -.481E+00 0.454E+01 -.542E-04 -.182E-03 0.729E-03 -.679E+02 -.104E+02 0.661E+02 0.754E+02 0.107E+02 -.684E+02 -.752E+01 -.234E+00 0.232E+01 0.511E-03 -.419E-03 0.121E-02 -.181E+01 -.248E+01 0.159E+03 -.114E+01 0.297E+01 -.163E+03 0.300E+01 -.481E+00 0.454E+01 0.865E-03 -.207E-03 0.181E-02 0.299E+02 0.312E+02 0.831E+02 -.323E+02 -.355E+02 -.871E+02 0.232E+01 0.425E+01 0.399E+01 0.165E-05 -.320E-03 0.189E-02 -.606E+02 -.373E+02 0.109E+03 0.673E+02 0.415E+02 -.111E+03 -.676E+01 -.415E+01 0.133E+01 -.262E-03 -.342E-03 0.104E-02 0.299E+02 0.312E+02 0.831E+02 -.323E+02 -.355E+02 -.871E+02 0.232E+01 0.425E+01 0.399E+01 0.750E-04 -.306E-03 0.117E-02 -.606E+02 -.373E+02 0.109E+03 0.673E+02 0.415E+02 -.111E+03 -.676E+01 -.415E+01 0.133E+01 -.195E-03 -.151E-03 0.137E-02 0.490E+01 -.168E+02 -.445E+02 -.619E+01 0.208E+02 0.392E+02 0.131E+01 -.398E+01 0.531E+01 0.251E-03 -.105E-03 0.138E-02 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.672E+00 0.752E+01 0.198E+01 0.932E-04 0.985E-04 0.620E-03 0.490E+01 -.168E+02 -.445E+02 -.619E+01 0.208E+02 0.392E+02 0.131E+01 -.398E+01 0.531E+01 0.249E-03 -.119E-03 0.140E-02 0.153E+02 0.669E+02 -.154E+03 -.160E+02 -.745E+02 0.152E+03 0.672E+00 0.752E+01 0.198E+01 0.931E-04 0.995E-04 0.611E-03 -.495E+02 0.139E+02 -.986E+02 0.556E+02 -.178E+02 0.970E+02 -.610E+01 0.382E+01 0.159E+01 -.218E-03 0.402E-03 0.107E-02 -.476E+02 -.159E+02 -.141E+03 0.534E+02 0.180E+02 0.137E+03 -.576E+01 -.215E+01 0.364E+01 0.899E-04 -.306E-03 0.633E-03 -.495E+02 0.139E+02 -.986E+02 0.556E+02 -.178E+02 0.970E+02 -.610E+01 0.382E+01 0.159E+01 -.220E-03 0.384E-03 0.107E-02 -.476E+02 -.159E+02 -.141E+03 0.534E+02 0.180E+02 0.137E+03 -.576E+01 -.215E+01 0.364E+01 0.882E-04 -.312E-03 0.627E-03 0.416E+02 0.183E+02 -.110E+03 -.471E+02 -.222E+02 0.109E+03 0.551E+01 0.394E+01 0.150E+01 -.206E-03 -.291E-04 0.992E-03 0.726E+02 -.290E+02 -.203E+03 -.801E+02 0.321E+02 0.205E+03 0.747E+01 -.309E+01 -.204E+01 0.379E-03 0.711E-04 -.187E-03 0.416E+02 0.183E+02 -.110E+03 -.471E+02 -.222E+02 0.109E+03 0.551E+01 0.394E+01 0.150E+01 -.207E-03 -.138E-04 0.988E-03 0.726E+02 -.290E+02 -.203E+03 -.801E+02 0.321E+02 0.205E+03 0.747E+01 -.309E+01 -.204E+01 0.379E-03 0.731E-04 -.183E-03 -.360E+01 -.169E+02 -.509E+02 0.468E+01 0.210E+02 0.455E+02 -.110E+01 -.403E+01 0.539E+01 0.605E-04 0.262E-03 0.131E-02 0.380E+01 0.503E+02 -.131E+03 -.532E+01 -.565E+02 0.127E+03 0.150E+01 0.605E+01 0.386E+01 -.252E-03 -.906E-05 0.157E-03 -.360E+01 -.169E+02 -.509E+02 0.468E+01 0.210E+02 0.455E+02 -.110E+01 -.403E+01 0.539E+01 0.578E-04 0.276E-03 0.129E-02 0.380E+01 0.503E+02 -.131E+03 -.532E+01 -.565E+02 0.127E+03 0.150E+01 0.605E+01 0.386E+01 -.254E-03 -.932E-05 0.166E-03 0.655E+02 -.429E+02 -.220E+03 -.720E+02 0.471E+02 0.223E+03 0.650E+01 -.412E+01 -.339E+01 -.472E-05 0.510E-06 -.598E-03 0.384E+02 0.603E+01 -.636E+01 -.449E+02 -.713E+01 0.212E+01 0.662E+01 0.108E+01 0.420E+01 -.466E-04 -.178E-03 0.145E-02 0.655E+02 -.429E+02 -.220E+03 -.720E+02 0.471E+02 0.223E+03 0.650E+01 -.412E+01 -.339E+01 -.520E-05 0.210E-05 -.599E-03 0.384E+02 0.603E+01 -.636E+01 -.449E+02 -.713E+01 0.212E+01 0.662E+01 0.108E+01 0.420E+01 -.529E-04 -.152E-03 0.149E-02 -.304E+02 0.520E+02 -.240E+03 0.334E+02 -.578E+02 0.246E+03 -.302E+01 0.573E+01 -.539E+01 0.132E-03 0.130E-03 -.946E-03 -.318E+02 0.221E+02 -.964E+01 0.381E+02 -.248E+02 0.574E+01 -.627E+01 0.267E+01 0.383E+01 0.167E-03 -.588E-04 0.177E-02 -.304E+02 0.520E+02 -.240E+03 0.334E+02 -.578E+02 0.246E+03 -.302E+01 0.573E+01 -.539E+01 0.132E-03 0.128E-03 -.947E-03 -.318E+02 0.221E+02 -.964E+01 0.381E+02 -.248E+02 0.574E+01 -.627E+01 0.267E+01 0.383E+01 0.168E-03 -.803E-04 0.172E-02 ----------------------------------------------------------------------------------------------- 0.231E+02 0.531E+02 0.110E+03 0.497E-12 0.437E-12 -.217E-11 -.231E+02 -.531E+02 -.110E+03 0.605E-02 -.140E-01 0.378E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15953 -0.10149 15.12247 -0.069292 -0.005407 0.041704 3.44570 4.84880 15.12247 -0.069292 -0.005407 0.041704 6.93508 9.11980 21.18761 0.018818 0.000715 0.029936 3.32984 4.16951 21.18761 0.018818 0.000715 0.029936 3.17571 8.16401 18.91433 0.051974 -0.095893 0.061087 3.82897 1.59894 12.61062 -0.005040 -0.106799 0.054880 6.78095 3.21372 18.91433 0.051974 -0.095893 0.061087 0.22373 6.54923 12.61062 -0.005040 -0.106799 0.054880 0.82504 2.41931 18.73074 -0.008978 0.010628 -0.018669 6.36049 7.52980 12.35802 -0.044985 0.057346 0.000884 4.43028 7.36961 18.73074 -0.008978 0.010628 -0.018669 2.75526 2.57950 12.35802 -0.044985 0.057346 0.000884 3.25640 8.79728 20.33472 -0.003640 0.018884 -0.007592 3.86512 0.48849 11.69298 0.002578 -0.025330 -0.024783 6.86164 3.84698 20.33472 -0.003640 0.018884 -0.007592 0.25988 5.43879 11.69298 0.002578 -0.025330 -0.024783 3.04928 9.22832 17.94802 -0.005430 0.024330 -0.024660 3.60000 1.02042 14.06151 0.000748 0.015169 -0.025152 6.65451 4.27803 17.94802 -0.005430 0.024330 -0.024660 -0.00524 5.97071 14.06151 0.000748 0.015169 -0.025152 2.02719 7.22218 18.93021 0.009037 0.027565 -0.026075 5.15422 2.32300 12.69826 0.062536 0.053201 0.004998 5.63243 2.27188 18.93021 0.009037 0.027565 -0.026075 1.54898 7.27330 12.69826 0.062536 0.053201 0.004998 1.24178 0.73538 16.44720 0.004031 -0.019781 0.010463 5.38788 8.87194 14.28674 -0.003042 0.016912 -0.033824 4.84701 5.68567 16.44720 0.004031 -0.019781 0.010463 1.78265 3.92165 14.28674 -0.003042 0.016912 -0.033824 1.99850 5.07298 16.76792 -0.007982 -0.068437 -0.002794 4.86294 4.71795 13.76756 0.012488 -0.004018 -0.016737 5.60374 0.12268 16.76792 -0.007982 -0.068437 -0.002794 1.25771 9.66824 13.76756 0.012488 -0.004018 -0.016737 0.52013 7.79634 15.85012 0.080968 0.006154 -0.011150 6.62900 1.92834 14.70933 0.011429 0.018262 -0.030079 4.12536 2.84605 15.85012 0.080968 0.006154 -0.011150 3.02377 6.87863 14.70933 0.011429 0.018262 -0.030079 1.20140 0.63225 20.58648 0.027843 -0.021795 0.002024 1.31072 7.93018 21.92030 0.000492 0.039362 0.004074 4.80664 5.58254 20.58648 0.027843 -0.021795 0.002024 4.91595 2.97988 21.92030 0.000492 0.039362 0.004074 1.72459 5.41483 20.77684 -0.020636 0.008800 -0.009247 1.99651 2.77052 22.07063 -0.037156 0.031420 0.030542 5.32983 0.46454 20.77684 -0.020636 0.008800 -0.009247 5.60174 7.72082 22.07063 -0.037156 0.031420 0.030542 3.44979 5.07576 23.14463 -0.031303 0.012248 -0.026640 3.25660 3.25190 19.42261 -0.080535 0.016922 0.037722 7.05502 0.12547 23.14463 -0.031303 0.012248 -0.026640 6.86183 8.20220 19.42261 -0.080535 0.016922 0.037722 0.97918 1.35845 17.15018 -0.023463 0.010052 -0.028232 5.70579 8.35535 13.44618 0.002784 -0.003242 0.016732 4.58441 6.30875 17.15018 -0.023463 0.010052 -0.028232 2.10056 3.40505 13.44618 0.002784 -0.003242 0.016732 1.91214 0.14957 16.85305 -0.004250 0.013505 -0.012196 4.70567 9.55577 14.01911 0.018472 -0.009355 0.013347 5.51738 5.09987 16.85305 -0.004250 0.013505 -0.012196 1.10043 4.60547 14.01911 0.018472 -0.009355 0.013347 1.32485 4.45001 16.43054 -0.001210 0.015413 0.004921 5.73469 5.20071 13.84591 0.030205 0.038582 0.009513 4.93009 9.40031 16.43054 -0.001210 0.015413 0.004921 2.12946 0.25041 13.84591 0.030205 0.038582 0.009513 1.56256 5.94752 16.68656 -0.012726 0.063142 -0.000945 4.98810 3.93237 13.16498 -0.018151 -0.038785 -0.024170 5.16780 0.99722 16.68656 -0.012726 0.063142 -0.000945 1.38287 8.88266 13.16498 -0.018151 -0.038785 -0.024170 1.46397 7.82196 15.55476 -0.035636 0.014710 0.015887 6.05340 2.03603 13.83764 0.035522 0.004731 0.008060 5.06920 2.87167 15.55476 -0.035636 0.014710 0.015887 2.44816 6.98633 13.83764 0.035522 0.004731 0.008060 0.16459 7.09779 15.17869 -0.029667 -0.030417 -0.002292 0.24323 2.43684 14.53642 -0.034741 -0.018644 -0.002629 3.76982 2.14749 15.17869 -0.029667 -0.030417 -0.002292 3.84846 7.38713 14.53642 -0.034741 -0.018644 -0.002629 1.01294 1.22889 19.78561 0.004309 -0.006965 -0.016318 1.23285 6.97903 21.65727 -0.007979 -0.037504 0.012168 4.61817 6.17919 19.78561 0.004309 -0.006965 -0.016318 4.83809 2.02874 21.65727 -0.007979 -0.037504 0.012168 2.02661 0.11358 20.36008 -0.019319 -0.003265 0.000596 2.11769 8.22163 21.39485 0.005564 -0.023859 0.026337 5.63184 5.06387 20.36008 -0.019319 -0.003265 0.000596 5.72292 3.27133 21.39485 0.005564 -0.023859 0.026337 0.92348 4.84345 20.54463 0.015167 0.025340 0.015736 1.11971 3.12483 22.30110 0.024157 0.028329 -0.035146 4.52872 -0.10685 20.54463 0.015167 0.025340 0.015736 4.72494 8.07512 22.30110 0.024157 0.028329 -0.035146 1.88173 6.01566 19.97311 -0.004554 0.000551 0.001183 1.77285 1.95112 21.53831 0.001543 -0.050803 0.008967 5.48696 1.06537 19.97311 -0.004554 0.000551 0.001183 5.37808 6.90141 21.53831 0.001543 -0.050803 0.008967 2.69659 5.53260 23.55729 0.003923 0.003267 -0.014535 2.43564 3.10955 18.89381 0.015080 0.002178 -0.005218 6.30183 0.58231 23.55729 0.003923 0.003267 -0.014535 6.04087 8.05984 18.89381 0.015080 0.002178 -0.005218 0.16965 -0.52942 23.78729 0.018909 -0.015700 0.020687 0.43985 7.86133 18.93327 0.051136 0.008280 -0.033366 3.77488 4.42088 23.78729 0.018909 -0.015700 0.020687 4.04508 2.91103 18.93327 0.051136 0.008280 -0.033366 ----------------------------------------------------------------------------------- total drift: 0.000941 0.000962 0.000219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6162874381 eV energy without entropy= -504.6064291239 energy(sigma->0) = -504.61135828 d Force = 0.1333261E-02[-0.145E-03, 0.281E-02] d Energy = 0.1321463E-02 0.118E-04 d Force = 0.2483130E+01[ 0.256E+01, 0.241E+01] d Ewald = 0.2483194E+01-0.642E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6717521E-03 (-0.6349568E-01) number of electron 319.9999987 magnetization augmentation part 24.2877478 magnetization free energy = -0.499350002223E+03 energy without entropy= -0.499340139289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1236144E-02 (-0.1328364E-02) number of electron 319.9999987 magnetization augmentation part 24.2879076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 0.9293 free energy = -0.499351238367E+03 energy without entropy= -0.499341437691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4935767E-04 (-0.3468823E-04) number of electron 319.9999987 magnetization augmentation part 24.2877692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 1.0137 1.3883 free energy = -0.499351189009E+03 energy without entropy= -0.499341204156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4567334E-04 (-0.9266220E-04) number of electron 319.9999987 magnetization augmentation part 24.2896583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 1.9865 0.9911 0.3872 free energy = -0.499351234682E+03 energy without entropy= -0.499341895483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6034405E-04 (-0.4247215E-04) number of electron 319.9999987 magnetization augmentation part 24.2878180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 2.2708 0.9514 0.9514 0.3628 free energy = -0.499351174338E+03 energy without entropy= -0.499341115240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5527170E-05 (-0.2899238E-05) number of electron 319.9999987 magnetization augmentation part 24.2878180 magnetization free energy = -0.499351179866E+03 energy without entropy= -0.499341696963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5442 2 -41.5442 3 -44.5587 4 -44.5587 5 -99.9104 6 -95.9733 7 -99.9104 8 -95.9730 9 -79.6933 10 -75.6601 11 -79.6933 12 -75.6616 13 -79.9213 14 -75.2558 15 -79.9213 16 -75.2536 17 -79.2554 18 -76.1113 19 -79.2554 20 -76.1114 21 -79.5875 22 -75.9199 23 -79.5875 24 -75.9186 25 -78.3703 26 -77.0339 27 -78.3703 28 -77.0339 29 -78.5559 30 -76.5590 31 -78.5559 32 -76.5588 33 -77.5075 34 -77.3149 35 -77.5075 36 -77.3150 37 -80.6357 38 -80.6050 39 -80.6357 40 -80.6050 41 -80.5049 42 -80.8377 43 -80.5049 44 -80.8377 45 -81.7146 46 -79.8375 47 -81.7146 48 -79.8375 49 -42.3026 50 -39.4715 51 -42.3026 52 -39.4715 53 -42.1182 54 -40.2547 55 -42.1182 56 -40.2547 57 -42.3452 58 -39.7881 59 -42.3452 60 -39.7881 61 -42.2149 62 -39.7329 63 -42.2149 64 -39.7329 65 -41.2436 66 -39.5973 67 -41.2435 68 -39.5974 69 -40.1070 70 -41.0476 71 -40.1069 72 -41.0476 73 -43.4543 74 -44.1454 75 -43.4543 76 -44.1454 77 -43.9151 78 -43.8072 79 -43.9151 80 -43.8072 81 -43.5646 82 -44.9163 83 -43.5646 84 -44.9163 85 -43.4106 86 -43.8872 87 -43.4106 88 -43.8872 89 -45.5944 90 -43.2138 91 -45.5944 92 -43.2138 93 -45.4839 94 -43.1293 95 -45.4839 96 -43.1293 E-fermi : -1.7960 XC(G=0): -4.3074 alpha+bet : -3.1374 Fermi energy: -1.7960069501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3590 2.00000 2 -28.3415 2.00000 3 -26.4061 2.00000 4 -26.3986 2.00000 5 -25.6659 2.00000 6 -25.6229 2.00000 7 -25.4049 2.00000 8 -25.3789 2.00000 9 -25.2775 2.00000 10 -25.1111 2.00000 11 -24.9587 2.00000 12 -24.9527 2.00000 13 -24.5171 2.00000 14 -24.5146 2.00000 15 -24.3970 2.00000 16 -24.3763 2.00000 17 -24.2028 2.00000 18 -24.1901 2.00000 19 -24.1781 2.00000 20 -24.1542 2.00000 21 -23.9976 2.00000 22 -23.8755 2.00000 23 -23.3189 2.00000 24 -23.3041 2.00000 25 -23.1165 2.00000 26 -23.1055 2.00000 27 -22.1603 2.00000 28 -22.1574 2.00000 29 -21.7928 2.00000 30 -21.7898 2.00000 31 -21.5592 2.00000 32 -21.4748 2.00000 33 -21.2399 2.00000 34 -21.1439 2.00000 35 -20.3188 2.00000 36 -20.2680 2.00000 37 -20.2620 2.00000 38 -20.2287 2.00000 39 -20.0493 2.00000 40 -19.9753 2.00000 41 -14.6901 2.00000 42 -14.2865 2.00000 43 -14.2616 2.00000 44 -14.2497 2.00000 45 -13.7077 2.00000 46 -13.5645 2.00000 47 -13.2696 2.00000 48 -13.2345 2.00000 49 -13.1717 2.00000 50 -12.8711 2.00000 51 -12.8380 2.00000 52 -12.7098 2.00000 53 -12.6255 2.00000 54 -12.5410 2.00000 55 -11.9206 2.00000 56 -11.7511 2.00000 57 -11.5773 2.00000 58 -11.4705 2.00000 59 -11.4420 2.00000 60 -11.3283 2.00000 61 -11.2588 2.00000 62 -11.0947 2.00000 63 -11.0100 2.00000 64 -11.0072 2.00000 65 -10.7993 2.00000 66 -10.7992 2.00000 67 -10.6106 2.00000 68 -10.6015 2.00000 69 -10.4641 2.00000 70 -10.3834 2.00000 71 -10.2685 2.00000 72 -10.1082 2.00000 73 -10.0037 2.00000 74 -9.9916 2.00000 75 -9.9287 2.00000 76 -9.9206 2.00000 77 -9.9040 2.00000 78 -9.7323 2.00000 79 -9.6521 2.00000 80 -9.6307 2.00000 81 -9.6157 2.00000 82 -9.5028 2.00000 83 -9.4850 2.00000 84 -9.3924 2.00000 85 -9.1387 2.00000 86 -8.7341 2.00000 87 -8.6621 2.00000 88 -8.5422 2.00000 89 -8.4948 2.00000 90 -8.3883 2.00000 91 -8.3488 2.00000 92 -8.3096 2.00000 93 -8.2820 2.00000 94 -8.2239 2.00000 95 -8.1273 2.00000 96 -8.1203 2.00000 97 -8.0128 2.00000 98 -7.9913 2.00000 99 -7.9239 2.00000 100 -7.8456 2.00000 101 -7.8113 2.00000 102 -7.7767 2.00000 103 -7.7647 2.00000 104 -7.7269 2.00000 105 -7.6945 2.00000 106 -7.6864 2.00000 107 -7.6718 2.00000 108 -7.5920 2.00000 109 -7.5857 2.00000 110 -7.5444 2.00000 111 -7.5261 2.00000 112 -7.4343 2.00000 113 -7.4299 2.00000 114 -7.2350 2.00000 115 -7.0870 2.00000 116 -6.9311 2.00000 117 -6.7577 2.00000 118 -6.7535 2.00000 119 -6.7014 2.00000 120 -6.6721 2.00000 121 -6.6460 2.00000 122 -6.6344 2.00000 123 -6.4988 2.00000 124 -6.4230 2.00000 125 -6.2465 2.00000 126 -6.1455 2.00000 127 -6.0334 2.00000 128 -6.0257 2.00000 129 -5.9735 2.00000 130 -5.9642 2.00000 131 -5.9045 2.00000 132 -5.8408 2.00000 133 -5.3783 2.00000 134 -5.2988 2.00000 135 -5.2541 2.00000 136 -5.1980 2.00000 137 -5.0091 2.00000 138 -4.9528 2.00000 139 -4.8460 2.00000 140 -4.7123 2.00000 141 -4.5081 2.00000 142 -4.4339 2.00000 143 -4.3759 2.00000 144 -4.2701 2.00000 145 -4.2105 2.00000 146 -4.1242 2.00000 147 -3.9000 2.00000 148 -3.8781 2.00000 149 -3.7523 2.00000 150 -3.7487 2.00000 151 -3.6493 2.00000 152 -3.6296 2.00000 153 -3.4720 2.00000 154 -3.3860 2.00000 155 -2.4357 2.00000 156 -2.3691 2.00000 157 -2.1827 2.00000 158 -2.0892 2.00000 159 -1.8837 1.98691 160 -1.8522 1.88809 161 -1.7681 0.43074 162 -0.5575 0.00000 163 -0.0456 0.00000 164 -0.0020 0.00000 165 0.6414 0.00000 166 1.0308 0.00000 167 1.4748 0.00000 168 1.6100 0.00000 169 1.7744 0.00000 170 1.8840 0.00000 171 2.0344 0.00000 172 2.1664 0.00000 173 2.4533 0.00000 174 2.4657 0.00000 175 2.6660 0.00000 176 2.7072 0.00000 177 2.8221 0.00000 178 2.8991 0.00000 179 2.9404 0.00000 180 3.0534 0.00000 181 3.0662 0.00000 182 3.1611 0.00000 183 3.1812 0.00000 184 3.2593 0.00000 185 3.3329 0.00000 186 3.4656 0.00000 187 3.5298 0.00000 188 3.6248 0.00000 189 3.6917 0.00000 190 3.7880 0.00000 191 3.8337 0.00000 192 4.0063 0.00000 193 4.0192 0.00000 194 4.1535 0.00000 195 4.1599 0.00000 196 4.2395 0.00000 197 4.3295 0.00000 198 4.3461 0.00000 199 4.5015 0.00000 200 4.5668 0.00000 201 4.6354 0.00000 202 4.7047 0.00000 203 4.9355 0.00000 204 4.9509 0.00000 205 5.0176 0.00000 206 5.1184 0.00000 207 5.1384 0.00000 208 5.2377 0.00000 209 5.2972 0.00000 210 5.3524 0.00000 211 5.3962 0.00000 212 5.4443 0.00000 213 5.4636 0.00000 214 5.6103 0.00000 215 5.6346 0.00000 216 5.6660 0.00000 217 5.7149 0.00000 218 5.7188 0.00000 219 5.7903 0.00000 220 5.8766 0.00000 221 5.9301 0.00000 222 5.9319 0.00000 223 5.9908 0.00000 224 6.0431 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3523 2.00000 2 -28.3435 2.00000 3 -26.4040 2.00000 4 -26.4003 2.00000 5 -25.6556 2.00000 6 -25.6340 2.00000 7 -25.4017 2.00000 8 -25.3888 2.00000 9 -25.2369 2.00000 10 -25.1498 2.00000 11 -24.9721 2.00000 12 -24.9706 2.00000 13 -24.5685 2.00000 14 -24.5592 2.00000 15 -24.3911 2.00000 16 -24.3807 2.00000 17 -24.2603 2.00000 18 -24.2510 2.00000 19 -24.0664 2.00000 20 -24.0354 2.00000 21 -23.9565 2.00000 22 -23.8764 2.00000 23 -23.3181 2.00000 24 -23.3106 2.00000 25 -23.1125 2.00000 26 -23.1068 2.00000 27 -22.1568 2.00000 28 -22.1551 2.00000 29 -21.8189 2.00000 30 -21.8183 2.00000 31 -21.5166 2.00000 32 -21.4731 2.00000 33 -21.2099 2.00000 34 -21.1651 2.00000 35 -20.3052 2.00000 36 -20.2734 2.00000 37 -20.2625 2.00000 38 -20.2524 2.00000 39 -20.0255 2.00000 40 -19.9884 2.00000 41 -14.6741 2.00000 42 -14.4916 2.00000 43 -14.2737 2.00000 44 -14.2657 2.00000 45 -13.7014 2.00000 46 -13.6173 2.00000 47 -13.2810 2.00000 48 -13.2175 2.00000 49 -13.0318 2.00000 50 -13.0121 2.00000 51 -12.9436 2.00000 52 -12.8213 2.00000 53 -12.5560 2.00000 54 -12.3940 2.00000 55 -11.8697 2.00000 56 -11.8253 2.00000 57 -11.4850 2.00000 58 -11.4430 2.00000 59 -11.2754 2.00000 60 -11.2237 2.00000 61 -11.1696 2.00000 62 -11.0862 2.00000 63 -10.9825 2.00000 64 -10.9680 2.00000 65 -10.7904 2.00000 66 -10.6988 2.00000 67 -10.6910 2.00000 68 -10.6216 2.00000 69 -10.5091 2.00000 70 -10.4491 2.00000 71 -10.1845 2.00000 72 -10.0671 2.00000 73 -10.0367 2.00000 74 -9.9528 2.00000 75 -9.9210 2.00000 76 -9.9167 2.00000 77 -9.8441 2.00000 78 -9.8264 2.00000 79 -9.7051 2.00000 80 -9.6684 2.00000 81 -9.5745 2.00000 82 -9.4863 2.00000 83 -9.4631 2.00000 84 -9.3654 2.00000 85 -9.0917 2.00000 86 -8.8157 2.00000 87 -8.6972 2.00000 88 -8.5695 2.00000 89 -8.4968 2.00000 90 -8.4137 2.00000 91 -8.3596 2.00000 92 -8.3501 2.00000 93 -8.2101 2.00000 94 -8.2038 2.00000 95 -8.0905 2.00000 96 -8.0710 2.00000 97 -7.9919 2.00000 98 -7.9885 2.00000 99 -7.9829 2.00000 100 -7.9535 2.00000 101 -7.8827 2.00000 102 -7.8690 2.00000 103 -7.7910 2.00000 104 -7.7617 2.00000 105 -7.6895 2.00000 106 -7.6500 2.00000 107 -7.6389 2.00000 108 -7.5776 2.00000 109 -7.5592 2.00000 110 -7.5233 2.00000 111 -7.5036 2.00000 112 -7.4915 2.00000 113 -7.3895 2.00000 114 -7.3530 2.00000 115 -7.0050 2.00000 116 -6.9756 2.00000 117 -6.7612 2.00000 118 -6.7569 2.00000 119 -6.6915 2.00000 120 -6.6619 2.00000 121 -6.6566 2.00000 122 -6.6284 2.00000 123 -6.3771 2.00000 124 -6.3704 2.00000 125 -6.2265 2.00000 126 -6.1845 2.00000 127 -6.1567 2.00000 128 -6.0772 2.00000 129 -5.9784 2.00000 130 -5.9686 2.00000 131 -5.9425 2.00000 132 -5.9370 2.00000 133 -5.4027 2.00000 134 -5.3499 2.00000 135 -5.2363 2.00000 136 -5.1950 2.00000 137 -4.9863 2.00000 138 -4.9595 2.00000 139 -4.8347 2.00000 140 -4.7697 2.00000 141 -4.4864 2.00000 142 -4.4602 2.00000 143 -4.3152 2.00000 144 -4.2742 2.00000 145 -4.2186 2.00000 146 -4.1903 2.00000 147 -3.9012 2.00000 148 -3.8976 2.00000 149 -3.7373 2.00000 150 -3.7273 2.00000 151 -3.6545 2.00000 152 -3.6512 2.00000 153 -3.4396 2.00000 154 -3.3960 2.00000 155 -2.4090 2.00000 156 -2.3769 2.00000 157 -2.1557 2.00000 158 -2.1098 2.00000 159 -1.8824 1.98549 160 -1.8669 1.95501 161 -1.4235 0.00000 162 -0.6776 0.00000 163 0.0293 0.00000 164 0.2362 0.00000 165 0.4654 0.00000 166 0.9415 0.00000 167 1.1812 0.00000 168 1.5245 0.00000 169 1.6264 0.00000 170 1.8246 0.00000 171 2.1461 0.00000 172 2.3217 0.00000 173 2.4077 0.00000 174 2.5063 0.00000 175 2.6342 0.00000 176 2.7181 0.00000 177 2.7919 0.00000 178 2.9010 0.00000 179 3.0950 0.00000 180 3.1452 0.00000 181 3.2365 0.00000 182 3.2764 0.00000 183 3.3151 0.00000 184 3.3219 0.00000 185 3.3506 0.00000 186 3.4013 0.00000 187 3.4878 0.00000 188 3.6593 0.00000 189 3.7688 0.00000 190 3.8283 0.00000 191 3.8517 0.00000 192 3.9507 0.00000 193 4.0578 0.00000 194 4.1258 0.00000 195 4.1304 0.00000 196 4.3697 0.00000 197 4.4598 0.00000 198 4.5043 0.00000 199 4.5561 0.00000 200 4.6360 0.00000 201 4.6906 0.00000 202 4.7437 0.00000 203 4.8255 0.00000 204 4.8589 0.00000 205 4.8845 0.00000 206 5.0217 0.00000 207 5.0607 0.00000 208 5.1694 0.00000 209 5.1758 0.00000 210 5.3158 0.00000 211 5.4096 0.00000 212 5.4281 0.00000 213 5.4763 0.00000 214 5.5074 0.00000 215 5.5862 0.00000 216 5.5899 0.00000 217 5.6743 0.00000 218 5.8089 0.00000 219 5.8225 0.00000 220 5.8857 0.00000 221 5.9217 0.00000 222 5.9275 0.00000 223 6.0057 0.00000 224 6.0917 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3503 2.00000 2 -28.3503 2.00000 3 -26.4023 2.00000 4 -26.4023 2.00000 5 -25.6409 2.00000 6 -25.6409 2.00000 7 -25.4247 2.00000 8 -25.4247 2.00000 9 -25.1409 2.00000 10 -25.1409 2.00000 11 -24.9833 2.00000 12 -24.9833 2.00000 13 -24.5160 2.00000 14 -24.5160 2.00000 15 -24.3870 2.00000 16 -24.3864 2.00000 17 -24.1996 2.00000 18 -24.1996 2.00000 19 -24.1662 2.00000 20 -24.1662 2.00000 21 -23.9291 2.00000 22 -23.9291 2.00000 23 -23.3116 2.00000 24 -23.3116 2.00000 25 -23.1117 2.00000 26 -23.1116 2.00000 27 -22.1590 2.00000 28 -22.1590 2.00000 29 -21.7922 2.00000 30 -21.7922 2.00000 31 -21.5153 2.00000 32 -21.5153 2.00000 33 -21.1958 2.00000 34 -21.1957 2.00000 35 -20.2901 2.00000 36 -20.2891 2.00000 37 -20.2453 2.00000 38 -20.2445 2.00000 39 -20.0133 2.00000 40 -20.0132 2.00000 41 -14.5314 2.00000 42 -14.5314 2.00000 43 -14.2700 2.00000 44 -14.2700 2.00000 45 -13.4482 2.00000 46 -13.4482 2.00000 47 -13.3518 2.00000 48 -13.3518 2.00000 49 -13.0468 2.00000 50 -13.0468 2.00000 51 -12.7833 2.00000 52 -12.7833 2.00000 53 -12.6430 2.00000 54 -12.6430 2.00000 55 -11.7337 2.00000 56 -11.7337 2.00000 57 -11.5328 2.00000 58 -11.5328 2.00000 59 -11.3576 2.00000 60 -11.3576 2.00000 61 -11.2345 2.00000 62 -11.2345 2.00000 63 -10.9823 2.00000 64 -10.9823 2.00000 65 -10.7472 2.00000 66 -10.7469 2.00000 67 -10.6503 2.00000 68 -10.6503 2.00000 69 -10.5672 2.00000 70 -10.5672 2.00000 71 -10.1468 2.00000 72 -10.1468 2.00000 73 -9.9709 2.00000 74 -9.9709 2.00000 75 -9.9114 2.00000 76 -9.9114 2.00000 77 -9.7146 2.00000 78 -9.7146 2.00000 79 -9.6335 2.00000 80 -9.6335 2.00000 81 -9.6227 2.00000 82 -9.6227 2.00000 83 -9.4763 2.00000 84 -9.4763 2.00000 85 -8.9494 2.00000 86 -8.9493 2.00000 87 -8.5637 2.00000 88 -8.5637 2.00000 89 -8.4414 2.00000 90 -8.4414 2.00000 91 -8.3322 2.00000 92 -8.3322 2.00000 93 -8.2909 2.00000 94 -8.2909 2.00000 95 -8.0933 2.00000 96 -8.0932 2.00000 97 -7.9937 2.00000 98 -7.9937 2.00000 99 -7.8888 2.00000 100 -7.8888 2.00000 101 -7.8450 2.00000 102 -7.8450 2.00000 103 -7.7017 2.00000 104 -7.7017 2.00000 105 -7.6580 2.00000 106 -7.6580 2.00000 107 -7.5851 2.00000 108 -7.5851 2.00000 109 -7.5564 2.00000 110 -7.5564 2.00000 111 -7.5123 2.00000 112 -7.5120 2.00000 113 -7.3566 2.00000 114 -7.3566 2.00000 115 -7.0680 2.00000 116 -7.0679 2.00000 117 -6.8187 2.00000 118 -6.8186 2.00000 119 -6.6853 2.00000 120 -6.6853 2.00000 121 -6.6071 2.00000 122 -6.6068 2.00000 123 -6.4187 2.00000 124 -6.4185 2.00000 125 -6.1226 2.00000 126 -6.1226 2.00000 127 -6.0830 2.00000 128 -6.0830 2.00000 129 -5.9840 2.00000 130 -5.9840 2.00000 131 -5.8728 2.00000 132 -5.8728 2.00000 133 -5.3189 2.00000 134 -5.3189 2.00000 135 -5.2311 2.00000 136 -5.2311 2.00000 137 -4.9821 2.00000 138 -4.9821 2.00000 139 -4.7676 2.00000 140 -4.7676 2.00000 141 -4.4617 2.00000 142 -4.4617 2.00000 143 -4.3112 2.00000 144 -4.3112 2.00000 145 -4.2095 2.00000 146 -4.2094 2.00000 147 -3.8944 2.00000 148 -3.8938 2.00000 149 -3.7229 2.00000 150 -3.7222 2.00000 151 -3.6719 2.00000 152 -3.6716 2.00000 153 -3.4219 2.00000 154 -3.4218 2.00000 155 -2.3962 2.00000 156 -2.3957 2.00000 157 -2.1362 2.00000 158 -2.1354 2.00000 159 -1.8724 1.96930 160 -1.8714 1.96702 161 -1.3659 0.00000 162 -1.3659 0.00000 163 0.3041 0.00000 164 0.3041 0.00000 165 1.0998 0.00000 166 1.0998 0.00000 167 1.1715 0.00000 168 1.1715 0.00000 169 1.6877 0.00000 170 1.6877 0.00000 171 2.0069 0.00000 172 2.0069 0.00000 173 2.4520 0.00000 174 2.4520 0.00000 175 2.7205 0.00000 176 2.7205 0.00000 177 2.9288 0.00000 178 2.9288 0.00000 179 3.0971 0.00000 180 3.0971 0.00000 181 3.1932 0.00000 182 3.1933 0.00000 183 3.2670 0.00000 184 3.2670 0.00000 185 3.3670 0.00000 186 3.3670 0.00000 187 3.6088 0.00000 188 3.6088 0.00000 189 3.7012 0.00000 190 3.7013 0.00000 191 3.9623 0.00000 192 3.9623 0.00000 193 4.2246 0.00000 194 4.2246 0.00000 195 4.2912 0.00000 196 4.2913 0.00000 197 4.4251 0.00000 198 4.4251 0.00000 199 4.4924 0.00000 200 4.4924 0.00000 201 4.7144 0.00000 202 4.7144 0.00000 203 4.8178 0.00000 204 4.8178 0.00000 205 4.9546 0.00000 206 4.9546 0.00000 207 5.0566 0.00000 208 5.0566 0.00000 209 5.0955 0.00000 210 5.0955 0.00000 211 5.3305 0.00000 212 5.3305 0.00000 213 5.4461 0.00000 214 5.4462 0.00000 215 5.6204 0.00000 216 5.6204 0.00000 217 5.7052 0.00000 218 5.7053 0.00000 219 5.7376 0.00000 220 5.7376 0.00000 221 5.8813 0.00000 222 5.8813 0.00000 223 5.9147 0.00000 224 5.9147 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3488 2.00000 2 -28.3471 2.00000 3 -26.4025 2.00000 4 -26.4017 2.00000 5 -25.6492 2.00000 6 -25.6280 2.00000 7 -25.4343 2.00000 8 -25.4252 2.00000 9 -25.1462 2.00000 10 -25.1238 2.00000 11 -25.0364 2.00000 12 -24.9581 2.00000 13 -24.5769 2.00000 14 -24.5663 2.00000 15 -24.3864 2.00000 16 -24.3855 2.00000 17 -24.2585 2.00000 18 -24.2529 2.00000 19 -24.0650 2.00000 20 -24.0346 2.00000 21 -23.9404 2.00000 22 -23.8874 2.00000 23 -23.3157 2.00000 24 -23.3127 2.00000 25 -23.1153 2.00000 26 -23.1046 2.00000 27 -22.1562 2.00000 28 -22.1558 2.00000 29 -21.8257 2.00000 30 -21.8160 2.00000 31 -21.5070 2.00000 32 -21.4704 2.00000 33 -21.2190 2.00000 34 -21.1637 2.00000 35 -20.3070 2.00000 36 -20.2780 2.00000 37 -20.2555 2.00000 38 -20.2534 2.00000 39 -20.0281 2.00000 40 -19.9853 2.00000 41 -14.6211 2.00000 42 -14.5823 2.00000 43 -14.2757 2.00000 44 -14.2645 2.00000 45 -13.6100 2.00000 46 -13.4757 2.00000 47 -13.3233 2.00000 48 -13.3078 2.00000 49 -13.0896 2.00000 50 -13.0718 2.00000 51 -12.9139 2.00000 52 -12.8487 2.00000 53 -12.5889 2.00000 54 -12.4108 2.00000 55 -11.7491 2.00000 56 -11.6414 2.00000 57 -11.5438 2.00000 58 -11.5292 2.00000 59 -11.3377 2.00000 60 -11.2328 2.00000 61 -11.1740 2.00000 62 -11.0579 2.00000 63 -10.9860 2.00000 64 -10.9402 2.00000 65 -10.7784 2.00000 66 -10.7318 2.00000 67 -10.7292 2.00000 68 -10.6403 2.00000 69 -10.5177 2.00000 70 -10.4737 2.00000 71 -10.1148 2.00000 72 -10.0596 2.00000 73 -9.9747 2.00000 74 -9.9704 2.00000 75 -9.9430 2.00000 76 -9.9133 2.00000 77 -9.8532 2.00000 78 -9.7801 2.00000 79 -9.6867 2.00000 80 -9.6154 2.00000 81 -9.5979 2.00000 82 -9.5422 2.00000 83 -9.4475 2.00000 84 -9.4126 2.00000 85 -9.0203 2.00000 86 -8.9992 2.00000 87 -8.6704 2.00000 88 -8.5601 2.00000 89 -8.4709 2.00000 90 -8.4682 2.00000 91 -8.4123 2.00000 92 -8.3229 2.00000 93 -8.2113 2.00000 94 -8.1571 2.00000 95 -8.1420 2.00000 96 -8.0345 2.00000 97 -8.0098 2.00000 98 -7.9893 2.00000 99 -7.9666 2.00000 100 -7.9642 2.00000 101 -7.8614 2.00000 102 -7.8289 2.00000 103 -7.7366 2.00000 104 -7.7316 2.00000 105 -7.7005 2.00000 106 -7.6597 2.00000 107 -7.6040 2.00000 108 -7.5547 2.00000 109 -7.5234 2.00000 110 -7.5073 2.00000 111 -7.5012 2.00000 112 -7.4687 2.00000 113 -7.4131 2.00000 114 -7.3350 2.00000 115 -7.1253 2.00000 116 -7.0320 2.00000 117 -6.8783 2.00000 118 -6.7467 2.00000 119 -6.6887 2.00000 120 -6.6702 2.00000 121 -6.6233 2.00000 122 -6.5577 2.00000 123 -6.4337 2.00000 124 -6.2650 2.00000 125 -6.2069 2.00000 126 -6.2014 2.00000 127 -6.1512 2.00000 128 -6.1407 2.00000 129 -5.9804 2.00000 130 -5.9790 2.00000 131 -5.9415 2.00000 132 -5.9244 2.00000 133 -5.4298 2.00000 134 -5.3130 2.00000 135 -5.2224 2.00000 136 -5.1772 2.00000 137 -4.9687 2.00000 138 -4.9588 2.00000 139 -4.8394 2.00000 140 -4.8001 2.00000 141 -4.5060 2.00000 142 -4.4232 2.00000 143 -4.3407 2.00000 144 -4.2803 2.00000 145 -4.2104 2.00000 146 -4.1809 2.00000 147 -3.9048 2.00000 148 -3.8890 2.00000 149 -3.7651 2.00000 150 -3.7031 2.00000 151 -3.6771 2.00000 152 -3.6533 2.00000 153 -3.4212 2.00000 154 -3.3989 2.00000 155 -2.4272 2.00000 156 -2.3688 2.00000 157 -2.1584 2.00000 158 -2.1005 2.00000 159 -1.8760 1.97625 160 -1.8695 1.96223 161 -1.1242 0.00000 162 -1.0509 0.00000 163 -0.0967 0.00000 164 0.0643 0.00000 165 0.7802 0.00000 166 0.9962 0.00000 167 1.3732 0.00000 168 1.5817 0.00000 169 1.8142 0.00000 170 1.8907 0.00000 171 2.0328 0.00000 172 2.0795 0.00000 173 2.5124 0.00000 174 2.5314 0.00000 175 2.6011 0.00000 176 2.7487 0.00000 177 2.8071 0.00000 178 2.8335 0.00000 179 3.0067 0.00000 180 3.0500 0.00000 181 3.1885 0.00000 182 3.2254 0.00000 183 3.2630 0.00000 184 3.3146 0.00000 185 3.3807 0.00000 186 3.3858 0.00000 187 3.5982 0.00000 188 3.6066 0.00000 189 3.6925 0.00000 190 3.7263 0.00000 191 3.8316 0.00000 192 3.8326 0.00000 193 4.0907 0.00000 194 4.1844 0.00000 195 4.2949 0.00000 196 4.3067 0.00000 197 4.4223 0.00000 198 4.4800 0.00000 199 4.5668 0.00000 200 4.6064 0.00000 201 4.7057 0.00000 202 4.8290 0.00000 203 4.8498 0.00000 204 4.9470 0.00000 205 4.9780 0.00000 206 4.9790 0.00000 207 5.0310 0.00000 208 5.1549 0.00000 209 5.2539 0.00000 210 5.3056 0.00000 211 5.4007 0.00000 212 5.4065 0.00000 213 5.4918 0.00000 214 5.5130 0.00000 215 5.5695 0.00000 216 5.6232 0.00000 217 5.6718 0.00000 218 5.6886 0.00000 219 5.7727 0.00000 220 5.8305 0.00000 221 5.8523 0.00000 222 5.9105 0.00000 223 5.9756 0.00000 224 5.9765 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.958 -0.003 0.011 -0.007 -0.005 0.024 -0.014 -0.001 -0.003 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.571 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.007 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.007 -0.042 0.024 -0.001 0.005 -0.004 0.007 0.014 -0.010 -0.019 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.094 0.007 0.004 -0.010 -0.001 -0.001 -0.003 -0.003 -0.000 -0.000 -0.013 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.024 -0.002 0.004 -0.011 0.117 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.010 0.000 0.000 0.001 0.019 0.007 0.002 0.012 0.009 0.014 -0.001 -0.003 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.008 0.008 -0.019 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.008 0.044 -0.008 0.021 -0.001 -0.013 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.26618 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78934.91061 79157.04073-85702.74310 -325.79400 503.92963 145.02960 Hartree 83723.73954 83991.25944-78046.93563 -133.41056 237.34302 110.66108 E(xc) -1470.23846 -1470.33180 -1473.30762 -0.93789 1.43487 0.26461 Local ************************159396.82013 412.09985 -677.59193 -256.52666 n-local -843.79468 -836.95015 -853.99808 -2.62032 1.66969 0.72780 augment 206.49610 210.26117 219.23900 3.03425 -4.21727 0.17857 Kinetic 6059.54324 6099.88905 6251.65296 47.53092 -62.38868 -0.46288 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72280 -6.69025 -5.86459 0.03391 0.12362 -0.05946 ------------------------------------------------------------------------------------- Total 3.24060 -1.57731 -2.39828 -0.06383 0.30295 -0.18734 in kB 2.79729 -1.36154 -2.07020 -0.05510 0.26151 -0.16171 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E+01 -.172E+00 0.148E+03 -.288E+01 0.449E+00 -.149E+03 -.867E+00 -.286E+00 0.143E+01 0.429E-03 -.596E-03 0.114E-01 0.367E+01 -.174E+00 0.148E+03 -.288E+01 0.449E+00 -.149E+03 -.867E+00 -.286E+00 0.143E+01 0.554E-04 0.131E-02 0.115E-01 0.189E+01 -.226E+01 -.278E+03 -.217E+01 0.170E+01 0.277E+03 0.306E+00 0.583E+00 0.125E+01 -.167E-03 0.169E-03 0.832E-02 0.189E+01 -.226E+01 -.278E+03 -.217E+01 0.170E+01 0.277E+03 0.306E+00 0.583E+00 0.125E+01 -.169E-03 0.208E-03 0.833E-02 -.665E+01 -.105E+02 -.289E+03 0.528E+01 0.120E+02 0.284E+03 0.141E+01 -.164E+01 0.552E+01 0.194E-03 0.455E-03 0.362E-01 0.495E+01 0.411E+01 0.993E+03 -.644E+01 -.677E+01 -.100E+04 0.147E+01 0.256E+01 0.630E+01 -.183E-02 0.152E-02 0.352E-01 -.665E+01 -.105E+02 -.289E+03 0.528E+01 0.120E+02 0.284E+03 0.141E+01 -.164E+01 0.552E+01 0.238E-03 0.762E-03 0.365E-01 0.495E+01 0.412E+01 0.993E+03 -.644E+01 -.677E+01 -.100E+04 0.147E+01 0.256E+01 0.630E+01 -.770E-03 0.417E-03 0.191E-01 -.186E+03 0.104E+03 -.194E+03 0.221E+03 -.125E+03 0.185E+03 -.352E+02 0.207E+02 0.916E+01 0.838E-03 0.201E-02 0.367E-01 0.211E+03 -.157E+03 0.112E+04 -.244E+03 0.184E+03 -.113E+04 0.328E+02 -.279E+02 0.163E+02 -.429E-02 -.287E-02 0.639E-02 -.186E+03 0.104E+03 -.194E+03 0.221E+03 -.125E+03 0.185E+03 -.352E+02 0.207E+02 0.916E+01 0.854E-03 0.191E-02 0.362E-01 0.211E+03 -.157E+03 0.112E+04 -.244E+03 0.184E+03 -.113E+04 0.328E+02 -.279E+02 0.163E+02 -.119E-01 0.856E-02 0.724E-02 -.324E+02 -.983E+02 -.838E+03 0.362E+02 0.111E+03 0.869E+03 -.381E+01 -.123E+02 -.316E+02 0.211E-02 0.724E-03 0.354E-01 -.755E+01 0.228E+03 0.127E+04 0.892E+01 -.269E+03 -.130E+04 -.136E+01 0.407E+02 0.351E+02 0.632E-03 -.196E-01 -.405E-02 -.324E+02 -.983E+02 -.838E+03 0.362E+02 0.111E+03 0.869E+03 -.381E+01 -.123E+02 -.316E+02 0.213E-02 0.903E-03 0.355E-01 -.755E+01 0.228E+03 0.127E+04 0.892E+01 -.269E+03 -.130E+04 -.136E+01 0.407E+02 0.351E+02 0.518E-03 -.767E-02 -.196E-02 0.819E+01 -.188E+03 0.695E+02 -.104E+02 0.226E+03 -.104E+03 0.221E+01 -.376E+02 0.339E+02 -.130E-03 0.162E-02 0.406E-01 0.569E+02 0.104E+03 0.491E+03 -.621E+02 -.118E+03 -.461E+03 0.515E+01 0.135E+02 -.296E+02 -.413E-02 -.709E-02 0.478E-01 0.819E+01 -.188E+03 0.695E+02 -.104E+02 0.226E+03 -.104E+03 0.221E+01 -.376E+02 0.339E+02 -.192E-04 0.248E-02 0.407E-01 0.569E+02 0.104E+03 0.491E+03 -.621E+02 -.118E+03 -.461E+03 0.515E+01 0.135E+02 -.296E+02 -.172E-02 -.122E-03 0.330E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.330E+02 0.278E+02 0.530E+01 0.106E-02 0.192E-02 0.383E-01 -.240E+03 -.983E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.189E+02 0.716E+01 0.117E-01 0.915E-02 0.160E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.330E+02 0.278E+02 0.530E+01 0.111E-02 0.196E-02 0.388E-01 -.240E+03 -.983E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.349E+02 -.189E+02 0.716E+01 0.360E-02 0.116E-02 0.128E-01 -.154E+02 -.234E+02 0.220E+03 0.593E+01 0.249E+02 -.259E+03 0.946E+01 -.155E+01 0.385E+02 -.905E-03 -.254E-02 0.394E-01 0.205E+02 0.359E+02 0.588E+03 -.127E+02 -.469E+02 -.561E+03 -.789E+01 0.109E+02 -.266E+02 0.130E-02 -.497E-02 0.304E-01 -.154E+02 -.234E+02 0.220E+03 0.593E+01 0.249E+02 -.259E+03 0.946E+01 -.155E+01 0.385E+02 -.537E-03 -.692E-03 0.384E-01 0.205E+02 0.359E+02 0.588E+03 -.127E+02 -.469E+02 -.561E+03 -.789E+01 0.109E+02 -.266E+02 -.361E-02 0.487E-02 0.319E-01 -.350E+02 0.298E+02 0.710E+02 0.726E+02 -.383E+02 -.519E+02 -.376E+02 0.842E+01 -.192E+02 -.425E-02 0.650E-02 0.334E-01 0.518E+02 -.562E+02 0.768E+03 -.767E+02 0.663E+02 -.759E+03 0.250E+02 -.100E+02 -.843E+01 -.264E-03 0.694E-02 0.290E-01 -.350E+02 0.298E+02 0.710E+02 0.726E+02 -.383E+02 -.519E+02 -.376E+02 0.842E+01 -.192E+02 -.397E-02 0.474E-02 0.340E-01 0.518E+02 -.562E+02 0.768E+03 -.767E+02 0.663E+02 -.759E+03 0.250E+02 -.100E+02 -.843E+01 -.427E-02 -.633E-02 0.300E-01 0.507E+02 -.268E+02 0.182E+03 -.717E+02 0.405E+02 -.153E+03 0.211E+02 -.137E+02 -.288E+02 0.488E-04 -.298E-02 0.369E-01 -.556E+02 -.846E+01 0.509E+03 0.409E+02 -.612E+01 -.484E+03 0.147E+02 0.146E+02 -.251E+02 0.540E-02 -.367E-03 0.360E-01 0.507E+02 -.268E+02 0.182E+03 -.717E+02 0.405E+02 -.153E+03 0.211E+02 -.137E+02 -.288E+02 -.928E-04 -.163E-02 0.417E-01 -.555E+02 -.847E+01 0.509E+03 0.409E+02 -.612E+01 -.484E+03 0.147E+02 0.146E+02 -.251E+02 0.201E-02 0.249E-03 0.302E-01 0.738E+01 -.820E+00 -.748E+03 -.245E+02 0.198E+01 0.776E+03 0.172E+02 -.116E+01 -.271E+02 0.383E-02 -.695E-03 0.303E-01 0.143E+02 0.608E+01 -.108E+04 -.313E+02 0.129E+02 0.111E+04 0.170E+02 -.190E+02 -.277E+02 0.106E-02 -.409E-02 0.231E-01 0.738E+01 -.820E+00 -.748E+03 -.245E+02 0.198E+01 0.776E+03 0.172E+02 -.116E+01 -.271E+02 0.383E-02 -.549E-03 0.302E-01 0.143E+02 0.608E+01 -.108E+04 -.313E+02 0.129E+02 0.111E+04 0.170E+02 -.190E+02 -.277E+02 0.107E-02 -.404E-02 0.232E-01 0.478E+01 0.996E+00 -.805E+03 0.947E+01 0.134E+01 0.832E+03 -.143E+02 -.231E+01 -.275E+02 0.150E-02 0.200E-02 0.311E-01 -.311E+02 0.182E+02 -.106E+04 0.673E+02 -.105E+02 0.107E+04 -.362E+02 -.772E+01 -.119E+02 -.631E-02 0.618E-02 0.198E-01 0.478E+01 0.996E+00 -.805E+03 0.947E+01 0.134E+01 0.832E+03 -.143E+02 -.231E+01 -.275E+02 0.151E-02 0.186E-02 0.312E-01 -.311E+02 0.182E+02 -.106E+04 0.673E+02 -.105E+02 0.107E+04 -.362E+02 -.772E+01 -.119E+02 -.631E-02 0.615E-02 0.197E-01 -.204E+02 -.441E+02 -.109E+04 0.393E+02 0.548E+02 0.106E+04 -.189E+02 -.107E+02 0.361E+02 -.481E-02 0.227E-03 0.111E-01 0.644E+01 -.802E+01 -.418E+03 -.518E+01 0.201E+02 0.444E+03 -.133E+01 -.121E+02 -.256E+02 -.828E-05 0.281E-04 0.348E-01 -.204E+02 -.441E+02 -.109E+04 0.393E+02 0.548E+02 0.106E+04 -.189E+02 -.107E+02 0.361E+02 -.481E-02 0.194E-03 0.111E-01 0.644E+01 -.802E+01 -.418E+03 -.518E+01 0.201E+02 0.444E+03 -.133E+01 -.121E+02 -.256E+02 0.183E-04 -.206E-03 0.345E-01 0.137E+02 -.432E+02 -.316E+02 -.160E+02 0.486E+02 0.374E+02 0.230E+01 -.541E+01 -.582E+01 0.296E-04 -.612E-04 0.636E-02 0.244E+01 0.154E+02 0.174E+03 -.644E+00 -.184E+02 -.179E+03 -.180E+01 0.301E+01 0.485E+01 -.376E-03 -.254E-03 0.472E-02 0.137E+02 -.432E+02 -.316E+02 -.160E+02 0.486E+02 0.374E+02 0.230E+01 -.541E+01 -.582E+01 0.524E-04 0.618E-04 0.619E-02 0.244E+01 0.154E+02 0.174E+03 -.644E+00 -.184E+02 -.179E+03 -.180E+01 0.301E+01 0.485E+01 -.240E-02 0.245E-02 0.624E-02 -.457E+02 0.343E+02 -.125E+01 0.514E+02 -.393E+02 0.446E+01 -.567E+01 0.498E+01 -.321E+01 0.238E-04 -.176E-03 0.628E-02 0.386E+02 -.222E+02 0.129E+03 -.437E+02 0.272E+02 -.131E+03 0.506E+01 -.499E+01 0.188E+01 0.114E-03 -.121E-02 0.612E-02 -.457E+02 0.343E+02 -.125E+01 0.514E+02 -.393E+02 0.446E+01 -.567E+01 0.498E+01 -.321E+01 0.855E-04 0.115E-03 0.622E-02 0.386E+02 -.222E+02 0.129E+03 -.437E+02 0.272E+02 -.131E+03 0.506E+01 -.499E+01 0.188E+01 -.459E-03 0.723E-03 0.493E-02 0.514E+02 0.521E+02 0.530E+02 -.571E+02 -.575E+02 -.558E+02 0.561E+01 0.545E+01 0.283E+01 -.470E-03 0.202E-03 0.600E-02 -.367E+02 -.219E+02 0.115E+03 0.430E+02 0.255E+02 -.114E+03 -.630E+01 -.361E+01 -.605E+00 0.328E-03 0.831E-03 0.468E-02 0.514E+02 0.521E+02 0.530E+02 -.571E+02 -.575E+02 -.558E+02 0.561E+01 0.545E+01 0.283E+01 -.414E-03 -.197E-03 0.602E-02 -.367E+02 -.219E+02 0.115E+03 0.430E+02 0.255E+02 -.114E+03 -.630E+01 -.361E+01 -.605E+00 -.792E-03 -.100E-02 0.585E-02 0.343E+02 -.606E+02 0.215E+02 -.378E+02 0.680E+02 -.220E+02 0.350E+01 -.738E+01 0.605E+00 -.184E-03 0.224E-03 0.596E-02 -.111E+02 0.259E+02 0.192E+03 0.119E+02 -.318E+02 -.196E+03 -.821E+00 0.581E+01 0.458E+01 0.642E-03 0.385E-02 0.379E-02 0.343E+02 -.606E+02 0.215E+02 -.378E+02 0.680E+02 -.220E+02 0.350E+01 -.738E+01 0.605E+00 -.133E-03 -.778E-05 0.627E-02 -.111E+02 0.259E+02 0.192E+03 0.119E+02 -.318E+02 -.196E+03 -.821E+00 0.581E+01 0.458E+01 -.456E-03 0.175E-03 0.357E-02 -.679E+02 -.106E+02 0.662E+02 0.754E+02 0.108E+02 -.685E+02 -.752E+01 -.251E+00 0.233E+01 -.528E-04 -.203E-03 0.600E-02 -.183E+01 -.245E+01 0.159E+03 -.111E+01 0.294E+01 -.163E+03 0.299E+01 -.479E+00 0.453E+01 0.281E-02 -.386E-03 0.726E-02 -.679E+02 -.106E+02 0.662E+02 0.754E+02 0.108E+02 -.685E+02 -.752E+01 -.251E+00 0.233E+01 0.128E-03 0.131E-03 0.693E-02 -.183E+01 -.245E+01 0.159E+03 -.111E+01 0.294E+01 -.163E+03 0.299E+01 -.479E+00 0.453E+01 0.914E-03 -.267E-03 0.493E-02 0.299E+02 0.311E+02 0.831E+02 -.322E+02 -.354E+02 -.871E+02 0.231E+01 0.424E+01 0.398E+01 0.504E-04 -.131E-03 0.597E-02 -.606E+02 -.373E+02 0.109E+03 0.673E+02 0.415E+02 -.111E+03 -.677E+01 -.415E+01 0.134E+01 0.231E-03 0.132E-03 0.566E-02 0.299E+02 0.311E+02 0.831E+02 -.322E+02 -.354E+02 -.871E+02 0.231E+01 0.424E+01 0.398E+01 -.948E-04 -.248E-03 0.732E-02 -.606E+02 -.373E+02 0.109E+03 0.673E+02 0.415E+02 -.111E+03 -.677E+01 -.415E+01 0.134E+01 0.138E-03 -.190E-03 0.500E-02 0.485E+01 -.169E+02 -.446E+02 -.614E+01 0.209E+02 0.392E+02 0.131E+01 -.399E+01 0.530E+01 0.451E-04 0.961E-04 0.541E-02 0.153E+02 0.668E+02 -.153E+03 -.160E+02 -.744E+02 0.152E+03 0.667E+00 0.752E+01 0.198E+01 0.298E-03 0.618E-04 0.385E-02 0.485E+01 -.169E+02 -.446E+02 -.614E+01 0.209E+02 0.392E+02 0.131E+01 -.399E+01 0.530E+01 0.460E-04 0.123E-03 0.537E-02 0.153E+02 0.668E+02 -.153E+03 -.160E+02 -.744E+02 0.152E+03 0.667E+00 0.752E+01 0.198E+01 0.299E-03 0.607E-04 0.387E-02 -.495E+02 0.139E+02 -.987E+02 0.557E+02 -.177E+02 0.971E+02 -.611E+01 0.382E+01 0.158E+01 0.157E-03 -.892E-04 0.516E-02 -.476E+02 -.159E+02 -.141E+03 0.534E+02 0.181E+02 0.137E+03 -.576E+01 -.216E+01 0.364E+01 0.622E-04 -.216E-03 0.411E-02 -.495E+02 0.139E+02 -.987E+02 0.557E+02 -.177E+02 0.971E+02 -.611E+01 0.382E+01 0.158E+01 0.159E-03 -.576E-04 0.515E-02 -.476E+02 -.159E+02 -.141E+03 0.534E+02 0.181E+02 0.137E+03 -.576E+01 -.216E+01 0.364E+01 0.626E-04 -.206E-03 0.413E-02 0.416E+02 0.183E+02 -.110E+03 -.471E+02 -.222E+02 0.109E+03 0.552E+01 0.394E+01 0.150E+01 -.246E-04 0.397E-04 0.520E-02 0.726E+02 -.290E+02 -.203E+03 -.801E+02 0.321E+02 0.205E+03 0.748E+01 -.310E+01 -.201E+01 0.467E-03 0.997E-04 0.211E-02 0.416E+02 0.183E+02 -.110E+03 -.471E+02 -.222E+02 0.109E+03 0.552E+01 0.394E+01 0.150E+01 -.246E-04 0.106E-04 0.521E-02 0.726E+02 -.290E+02 -.203E+03 -.801E+02 0.321E+02 0.205E+03 0.748E+01 -.310E+01 -.201E+01 0.468E-03 0.946E-04 0.210E-02 -.361E+01 -.169E+02 -.509E+02 0.468E+01 0.210E+02 0.455E+02 -.110E+01 -.403E+01 0.538E+01 -.368E-04 -.712E-04 0.582E-02 0.365E+01 0.504E+02 -.131E+03 -.516E+01 -.566E+02 0.127E+03 0.148E+01 0.606E+01 0.385E+01 -.285E-03 0.128E-03 0.359E-02 -.361E+01 -.169E+02 -.509E+02 0.468E+01 0.210E+02 0.455E+02 -.110E+01 -.403E+01 0.538E+01 -.342E-04 -.981E-04 0.585E-02 0.365E+01 0.504E+02 -.131E+03 -.516E+01 -.566E+02 0.127E+03 0.148E+01 0.606E+01 0.385E+01 -.284E-03 0.131E-03 0.358E-02 0.656E+02 -.429E+02 -.219E+03 -.721E+02 0.470E+02 0.223E+03 0.651E+01 -.412E+01 -.337E+01 0.949E-03 -.808E-03 -.715E-03 0.383E+02 0.598E+01 -.631E+01 -.449E+02 -.707E+01 0.207E+01 0.662E+01 0.108E+01 0.420E+01 -.105E-03 -.137E-07 0.594E-02 0.656E+02 -.429E+02 -.219E+03 -.721E+02 0.470E+02 0.223E+03 0.651E+01 -.412E+01 -.337E+01 0.950E-03 -.811E-03 -.713E-03 0.383E+02 0.598E+01 -.631E+01 -.449E+02 -.707E+01 0.207E+01 0.662E+01 0.108E+01 0.420E+01 -.950E-04 -.488E-04 0.587E-02 -.302E+02 0.521E+02 -.240E+03 0.333E+02 -.578E+02 0.246E+03 -.300E+01 0.573E+01 -.539E+01 -.786E-03 0.972E-03 -.152E-02 -.318E+02 0.221E+02 -.958E+01 0.380E+02 -.247E+02 0.569E+01 -.626E+01 0.266E+01 0.383E+01 0.371E-04 -.544E-04 0.589E-02 -.302E+02 0.521E+02 -.240E+03 0.333E+02 -.578E+02 0.246E+03 -.300E+01 0.573E+01 -.539E+01 -.787E-03 0.975E-03 -.152E-02 -.318E+02 0.221E+02 -.959E+01 0.380E+02 -.247E+02 0.569E+01 -.626E+01 0.266E+01 0.383E+01 0.366E-04 -.168E-04 0.597E-02 ----------------------------------------------------------------------------------------------- 0.230E+02 0.530E+02 0.109E+03 0.846E-12 -.501E-12 -.338E-11 -.230E+02 -.530E+02 -.111E+03 -.170E-01 0.150E-01 0.153E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16064 -0.10127 15.12265 -0.066618 -0.006078 0.038561 3.44460 4.84902 15.12265 -0.066618 -0.006078 0.038561 6.93614 9.11953 21.18774 0.016887 0.003684 0.029110 3.33090 4.16924 21.18774 0.016887 0.003684 0.029110 3.17643 8.16450 18.91555 0.047238 -0.080018 0.057201 3.82884 1.59771 12.61097 -0.014112 -0.096437 0.041336 6.78166 3.21421 18.91555 0.047238 -0.080018 0.057201 0.22360 6.54800 12.61097 -0.014112 -0.096437 0.041336 0.82561 2.42015 18.73086 -0.006348 0.006203 -0.017005 6.35981 7.52798 12.35729 -0.035522 0.050648 0.002854 4.43085 7.37045 18.73086 -0.006348 0.006203 -0.017005 2.75458 2.57769 12.35729 -0.035522 0.050648 0.002854 3.25760 8.79733 20.33624 -0.004084 0.015282 -0.007835 3.86544 0.48632 11.69444 0.005397 -0.019514 -0.021943 6.86284 3.84704 20.33624 -0.004084 0.015282 -0.007835 0.26021 5.43661 11.69444 0.005397 -0.019514 -0.021943 3.04929 9.22951 17.94992 -0.003084 0.021057 -0.021892 3.59960 1.02042 14.06191 0.001895 0.012307 -0.016439 6.65453 4.27922 17.94992 -0.003084 0.021057 -0.021892 -0.00564 5.97072 14.06191 0.001895 0.012307 -0.016439 2.02774 7.22312 18.93133 0.007665 0.021106 -0.025639 5.15380 2.32275 12.69815 0.056289 0.046704 0.005952 5.63298 2.27282 18.93133 0.007665 0.021106 -0.025639 1.54857 7.27304 12.69815 0.056289 0.046704 0.005952 1.24099 0.73444 16.44808 0.003735 -0.020421 0.010773 5.38816 8.87164 14.28562 -0.003032 0.012072 -0.035270 4.84623 5.68474 16.44808 0.003735 -0.020421 0.010773 1.78293 3.92134 14.28562 -0.003032 0.012072 -0.035270 1.99677 5.07484 16.76587 -0.002731 -0.055172 0.003895 4.86289 4.71658 13.76858 0.016586 -0.000494 -0.014002 5.60201 0.12455 16.76587 -0.002731 -0.055172 0.003895 1.25765 9.66687 13.76858 0.016586 -0.000494 -0.014002 0.52005 7.79552 15.85061 0.078691 0.005866 -0.012258 6.62927 1.92842 14.70879 0.008164 0.018145 -0.034316 4.12529 2.84522 15.85061 0.078691 0.005866 -0.012258 3.02403 6.87871 14.70879 0.008164 0.018145 -0.034316 1.20289 0.63248 20.58662 0.026473 -0.018771 0.002647 1.31062 7.92939 21.92089 0.003353 0.033233 -0.000455 4.80812 5.58278 20.58662 0.026473 -0.018771 0.002647 4.91585 2.97909 21.92089 0.003353 0.033233 -0.000455 1.72582 5.41515 20.77668 -0.014618 0.013568 -0.006729 1.99516 2.77198 22.07059 -0.028416 0.028147 0.029589 5.33105 0.46486 20.77668 -0.014618 0.013568 -0.006729 5.60039 7.72227 22.07059 -0.028416 0.028147 0.029589 3.45056 5.07622 23.14455 -0.022608 0.003063 -0.027417 3.25673 3.25191 19.42270 -0.063004 0.009883 0.026811 7.05579 0.12592 23.14455 -0.022608 0.003063 -0.027417 6.86197 8.20221 19.42270 -0.063004 0.009883 0.026811 0.97912 1.35780 17.15103 -0.024981 0.011478 -0.028639 5.70540 8.35465 13.44496 0.004986 -0.001688 0.018780 4.58435 6.30810 17.15103 -0.024981 0.011478 -0.028639 2.10017 3.40436 13.44496 0.004986 -0.001688 0.018780 1.91140 0.14865 16.85384 -0.003816 0.012696 -0.012791 4.70545 9.55485 14.01836 0.018227 -0.007931 0.012661 5.51663 5.09895 16.85384 -0.003816 0.012696 -0.012791 1.10021 4.60455 14.01836 0.018227 -0.007931 0.012661 1.32291 4.45118 16.43108 -0.009422 0.009119 0.000715 5.73457 5.19988 13.84668 0.022864 0.033262 0.007121 4.92814 9.40148 16.43108 -0.009422 0.009119 0.000715 2.12934 0.24959 13.84668 0.022864 0.033262 0.007121 1.56063 5.94942 16.68324 -0.010099 0.056425 -0.001045 4.98760 3.93091 13.16580 -0.016481 -0.035648 -0.022813 5.16587 0.99912 16.68324 -0.010099 0.056425 -0.001045 1.38236 8.88120 13.16580 -0.016481 -0.035648 -0.022813 1.46346 7.82323 15.55417 -0.034574 0.013657 0.015566 6.05332 2.03583 13.83704 0.037672 0.004937 0.011604 5.06869 2.87293 15.55417 -0.034574 0.013657 0.015566 2.44809 6.98613 13.83704 0.037672 0.004937 0.011604 0.16474 7.09723 15.17845 -0.028964 -0.028414 0.000041 0.24345 2.43674 14.53541 -0.033197 -0.018303 -0.002564 3.76998 2.14693 15.17845 -0.028964 -0.028414 0.000041 3.84868 7.38704 14.53541 -0.033197 -0.018303 -0.002564 1.01503 1.22998 19.78623 0.002629 -0.011105 -0.016030 1.23326 6.97813 21.65736 -0.007331 -0.030642 0.013157 4.62026 6.18028 19.78623 0.002629 -0.011105 -0.016030 4.83849 2.02783 21.65736 -0.007331 -0.030642 0.013157 2.02846 0.11435 20.36065 -0.019416 -0.005580 0.000112 2.11779 8.22113 21.39578 0.003883 -0.023502 0.027826 5.63370 5.06465 20.36065 -0.019416 -0.005580 0.000112 5.72302 3.27084 21.39578 0.003883 -0.023502 0.027826 0.92483 4.84383 20.54487 0.010065 0.022224 0.013467 1.11768 3.12680 22.29722 0.019656 0.028947 -0.036653 4.53007 -0.10647 20.54487 0.010065 0.022224 0.013467 4.72292 8.07710 22.29722 0.019656 0.028947 -0.036653 1.88280 6.01627 19.97302 -0.005288 -0.000998 0.002480 1.77346 1.95142 21.53918 -0.000499 -0.047618 0.011042 5.48804 1.06598 19.97302 -0.005288 -0.000998 0.002480 5.37869 6.90172 21.53918 -0.000499 -0.047618 0.011042 2.69616 5.53256 23.55515 -0.000896 0.006490 -0.010457 2.43577 3.10991 18.89383 0.014122 0.002213 -0.004287 6.30140 0.58226 23.55515 -0.000896 0.006490 -0.010457 6.04100 8.06021 18.89383 0.014122 0.002213 -0.004287 0.16859 -0.52953 23.78776 0.015279 -0.010003 0.015717 0.44009 7.86118 18.93276 0.037384 0.015923 -0.022541 3.77383 4.42077 23.78776 0.015279 -0.010003 0.015717 4.04533 2.91088 18.93276 0.037384 0.015923 -0.022541 ----------------------------------------------------------------------------------- total drift: 0.004216 -0.000664 0.001203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6173635978 eV energy without entropy= -504.6078806953 energy(sigma->0) = -504.61262215 d Force = 0.1068527E-02[ 0.995E-03, 0.114E-02] d Energy = 0.1076160E-02-0.763E-05 d Force = 0.1761669E+01[ 0.177E+01, 0.175E+01] d Ewald = 0.1761672E+01-0.255E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001076 1 .order -0.001069 -0.001142 -0.000995 (g-gl).g = 0.116E-01 g.g = 0.117E-01 gl.gl = 0.691E-02 g(Force) = 0.117E-01 g(Stress)= 0.000E+00 ortho =-0.268E-03 gamma = 1.68232 trial = 0.10115 opt step = 0.40460 (harmonic = 0.78663) maximal distance =0.00834931 next E = -504.620728 (d E = -0.00444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9687721E-02 (-0.5707113E+00) number of electron 319.9999982 magnetization augmentation part 24.2866515 magnetization free energy = -0.499341486617E+03 energy without entropy= -0.499332080965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1094599E-01 (-0.1179535E-01) number of electron 319.9999982 magnetization augmentation part 24.2858937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.499352432603E+03 energy without entropy= -0.499342529935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4925023E-03 (-0.1938116E-03) number of electron 319.9999982 magnetization augmentation part 24.2891551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 1.0460 1.6409 free energy = -0.499351940101E+03 energy without entropy= -0.499343049608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4084716E-03 (-0.1558992E-03) number of electron 319.9999982 magnetization augmentation part 24.2758151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 1.9219 1.0024 0.3212 free energy = -0.499352348573E+03 energy without entropy= -0.499338623443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4903611E-03 (-0.6194387E-04) number of electron 319.9999982 magnetization augmentation part 24.2904842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 2.2613 1.0098 1.0098 0.2455 free energy = -0.499351858211E+03 energy without entropy= -0.499343292167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3676777E-04 (-0.2039040E-04) number of electron 319.9999982 magnetization augmentation part 24.2880009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.4016 1.0553 1.0553 0.8162 0.2486 free energy = -0.499351821444E+03 energy without entropy= -0.499342345142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1131611E-05 (-0.3058364E-05) number of electron 319.9999982 magnetization augmentation part 24.2880009 magnetization free energy = -0.499351822575E+03 energy without entropy= -0.499342316964E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5439 2 -41.5439 3 -44.5668 4 -44.5668 5 -99.9173 6 -95.9719 7 -99.9173 8 -95.9719 9 -79.7059 10 -75.6501 11 -79.7059 12 -75.6501 13 -79.9276 14 -75.2520 15 -79.9276 16 -75.2520 17 -79.2565 18 -76.1178 19 -79.2565 20 -76.1178 21 -79.5971 22 -75.9189 23 -79.5971 24 -75.9189 25 -78.3735 26 -77.0308 27 -78.3735 28 -77.0308 29 -78.5548 30 -76.5549 31 -78.5548 32 -76.5549 33 -77.5078 34 -77.3085 35 -77.5078 36 -77.3085 37 -80.6408 38 -80.6152 39 -80.6408 40 -80.6152 41 -80.5119 42 -80.8373 43 -80.5119 44 -80.8373 45 -81.7164 46 -79.8417 47 -81.7164 48 -79.8417 49 -42.3075 50 -39.4633 51 -42.3075 52 -39.4633 53 -42.1217 54 -40.2622 55 -42.1217 56 -40.2622 57 -42.3579 58 -39.7819 59 -42.3579 60 -39.7818 61 -42.1996 62 -39.7238 63 -42.1996 64 -39.7238 65 -41.2464 66 -39.5883 67 -41.2463 68 -39.5883 69 -40.0998 70 -41.0440 71 -40.0998 72 -41.0440 73 -43.4618 74 -44.1470 75 -43.4618 76 -44.1470 77 -43.9211 78 -43.8166 79 -43.9211 80 -43.8165 81 -43.5799 82 -44.9164 83 -43.5799 84 -44.9164 85 -43.4119 86 -43.8905 87 -43.4119 88 -43.8905 89 -45.6024 90 -43.2200 91 -45.6024 92 -43.2200 93 -45.4817 94 -43.1195 95 -45.4817 96 -43.1195 E-fermi : -1.7937 XC(G=0): -4.3110 alpha+bet : -3.1374 Fermi energy: -1.7937492553 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3676 2.00000 2 -28.3501 2.00000 3 -26.4088 2.00000 4 -26.4012 2.00000 5 -25.6688 2.00000 6 -25.6249 2.00000 7 -25.4115 2.00000 8 -25.3850 2.00000 9 -25.2843 2.00000 10 -25.1153 2.00000 11 -24.9647 2.00000 12 -24.9595 2.00000 13 -24.5181 2.00000 14 -24.5167 2.00000 15 -24.3940 2.00000 16 -24.3732 2.00000 17 -24.2041 2.00000 18 -24.2007 2.00000 19 -24.1852 2.00000 20 -24.1685 2.00000 21 -24.0017 2.00000 22 -23.8813 2.00000 23 -23.3191 2.00000 24 -23.3042 2.00000 25 -23.1198 2.00000 26 -23.1091 2.00000 27 -22.1573 2.00000 28 -22.1547 2.00000 29 -21.7876 2.00000 30 -21.7845 2.00000 31 -21.5564 2.00000 32 -21.4722 2.00000 33 -21.2329 2.00000 34 -21.1354 2.00000 35 -20.3130 2.00000 36 -20.2626 2.00000 37 -20.2554 2.00000 38 -20.2206 2.00000 39 -20.0562 2.00000 40 -19.9819 2.00000 41 -14.6963 2.00000 42 -14.2903 2.00000 43 -14.2643 2.00000 44 -14.2547 2.00000 45 -13.7156 2.00000 46 -13.5737 2.00000 47 -13.2732 2.00000 48 -13.2444 2.00000 49 -13.1726 2.00000 50 -12.8764 2.00000 51 -12.8419 2.00000 52 -12.7110 2.00000 53 -12.6288 2.00000 54 -12.5478 2.00000 55 -11.9277 2.00000 56 -11.7562 2.00000 57 -11.5813 2.00000 58 -11.4749 2.00000 59 -11.4488 2.00000 60 -11.3295 2.00000 61 -11.2583 2.00000 62 -11.0967 2.00000 63 -11.0136 2.00000 64 -11.0082 2.00000 65 -10.8005 2.00000 66 -10.8005 2.00000 67 -10.6160 2.00000 68 -10.6020 2.00000 69 -10.4651 2.00000 70 -10.3888 2.00000 71 -10.2749 2.00000 72 -10.1158 2.00000 73 -10.0083 2.00000 74 -9.9890 2.00000 75 -9.9329 2.00000 76 -9.9179 2.00000 77 -9.9102 2.00000 78 -9.7318 2.00000 79 -9.6523 2.00000 80 -9.6375 2.00000 81 -9.6212 2.00000 82 -9.5027 2.00000 83 -9.4904 2.00000 84 -9.3911 2.00000 85 -9.1356 2.00000 86 -8.7421 2.00000 87 -8.6599 2.00000 88 -8.5484 2.00000 89 -8.4985 2.00000 90 -8.3922 2.00000 91 -8.3560 2.00000 92 -8.3138 2.00000 93 -8.2896 2.00000 94 -8.2299 2.00000 95 -8.1274 2.00000 96 -8.1211 2.00000 97 -8.0160 2.00000 98 -7.9951 2.00000 99 -7.9278 2.00000 100 -7.8501 2.00000 101 -7.8192 2.00000 102 -7.7810 2.00000 103 -7.7712 2.00000 104 -7.7284 2.00000 105 -7.6991 2.00000 106 -7.6914 2.00000 107 -7.6786 2.00000 108 -7.5960 2.00000 109 -7.5932 2.00000 110 -7.5486 2.00000 111 -7.5296 2.00000 112 -7.4326 2.00000 113 -7.4315 2.00000 114 -7.2369 2.00000 115 -7.0834 2.00000 116 -6.9283 2.00000 117 -6.7620 2.00000 118 -6.7519 2.00000 119 -6.7013 2.00000 120 -6.6686 2.00000 121 -6.6470 2.00000 122 -6.6380 2.00000 123 -6.4924 2.00000 124 -6.4222 2.00000 125 -6.2462 2.00000 126 -6.1519 2.00000 127 -6.0418 2.00000 128 -6.0271 2.00000 129 -5.9789 2.00000 130 -5.9655 2.00000 131 -5.9090 2.00000 132 -5.8473 2.00000 133 -5.3767 2.00000 134 -5.2961 2.00000 135 -5.2582 2.00000 136 -5.2005 2.00000 137 -5.0080 2.00000 138 -4.9517 2.00000 139 -4.8420 2.00000 140 -4.7089 2.00000 141 -4.5042 2.00000 142 -4.4318 2.00000 143 -4.3749 2.00000 144 -4.2682 2.00000 145 -4.2115 2.00000 146 -4.1225 2.00000 147 -3.8966 2.00000 148 -3.8735 2.00000 149 -3.7492 2.00000 150 -3.7440 2.00000 151 -3.6474 2.00000 152 -3.6267 2.00000 153 -3.4684 2.00000 154 -3.3812 2.00000 155 -2.4332 2.00000 156 -2.3668 2.00000 157 -2.1807 2.00000 158 -2.0865 2.00000 159 -1.8815 1.98691 160 -1.8498 1.88729 161 -1.7660 0.43221 162 -0.5560 0.00000 163 -0.0470 0.00000 164 0.0061 0.00000 165 0.6401 0.00000 166 1.0322 0.00000 167 1.4743 0.00000 168 1.6161 0.00000 169 1.7762 0.00000 170 1.8844 0.00000 171 2.0306 0.00000 172 2.1647 0.00000 173 2.4535 0.00000 174 2.4626 0.00000 175 2.6642 0.00000 176 2.7088 0.00000 177 2.8224 0.00000 178 2.8976 0.00000 179 2.9375 0.00000 180 3.0485 0.00000 181 3.0632 0.00000 182 3.1609 0.00000 183 3.1803 0.00000 184 3.2524 0.00000 185 3.3276 0.00000 186 3.4591 0.00000 187 3.5295 0.00000 188 3.6252 0.00000 189 3.6907 0.00000 190 3.7824 0.00000 191 3.8375 0.00000 192 4.0009 0.00000 193 4.0178 0.00000 194 4.1504 0.00000 195 4.1549 0.00000 196 4.2371 0.00000 197 4.3292 0.00000 198 4.3412 0.00000 199 4.4942 0.00000 200 4.5567 0.00000 201 4.6407 0.00000 202 4.6986 0.00000 203 4.9350 0.00000 204 4.9477 0.00000 205 5.0174 0.00000 206 5.1181 0.00000 207 5.1393 0.00000 208 5.2351 0.00000 209 5.2861 0.00000 210 5.3546 0.00000 211 5.3922 0.00000 212 5.4451 0.00000 213 5.4624 0.00000 214 5.6048 0.00000 215 5.6359 0.00000 216 5.6593 0.00000 217 5.7120 0.00000 218 5.7125 0.00000 219 5.7901 0.00000 220 5.8725 0.00000 221 5.9313 0.00000 222 5.9325 0.00000 223 5.9940 0.00000 224 6.0375 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3610 2.00000 2 -28.3522 2.00000 3 -26.4067 2.00000 4 -26.4029 2.00000 5 -25.6583 2.00000 6 -25.6363 2.00000 7 -25.4084 2.00000 8 -25.3951 2.00000 9 -25.2430 2.00000 10 -25.1547 2.00000 11 -24.9782 2.00000 12 -24.9769 2.00000 13 -24.5730 2.00000 14 -24.5627 2.00000 15 -24.3881 2.00000 16 -24.3776 2.00000 17 -24.2647 2.00000 18 -24.2550 2.00000 19 -24.0749 2.00000 20 -24.0436 2.00000 21 -23.9628 2.00000 22 -23.8832 2.00000 23 -23.3183 2.00000 24 -23.3108 2.00000 25 -23.1159 2.00000 26 -23.1103 2.00000 27 -22.1540 2.00000 28 -22.1524 2.00000 29 -21.8136 2.00000 30 -21.8131 2.00000 31 -21.5138 2.00000 32 -21.4705 2.00000 33 -21.2026 2.00000 34 -21.1570 2.00000 35 -20.2977 2.00000 36 -20.2651 2.00000 37 -20.2576 2.00000 38 -20.2477 2.00000 39 -20.0319 2.00000 40 -19.9948 2.00000 41 -14.6809 2.00000 42 -14.4983 2.00000 43 -14.2766 2.00000 44 -14.2685 2.00000 45 -13.7094 2.00000 46 -13.6258 2.00000 47 -13.2848 2.00000 48 -13.2205 2.00000 49 -13.0391 2.00000 50 -13.0160 2.00000 51 -12.9480 2.00000 52 -12.8266 2.00000 53 -12.5607 2.00000 54 -12.3991 2.00000 55 -11.8753 2.00000 56 -11.8304 2.00000 57 -11.4859 2.00000 58 -11.4436 2.00000 59 -11.2810 2.00000 60 -11.2264 2.00000 61 -11.1714 2.00000 62 -11.0887 2.00000 63 -10.9848 2.00000 64 -10.9728 2.00000 65 -10.7911 2.00000 66 -10.6990 2.00000 67 -10.6917 2.00000 68 -10.6255 2.00000 69 -10.5110 2.00000 70 -10.4537 2.00000 71 -10.1901 2.00000 72 -10.0746 2.00000 73 -10.0427 2.00000 74 -9.9551 2.00000 75 -9.9206 2.00000 76 -9.9140 2.00000 77 -9.8508 2.00000 78 -9.8337 2.00000 79 -9.7056 2.00000 80 -9.6692 2.00000 81 -9.5793 2.00000 82 -9.4911 2.00000 83 -9.4621 2.00000 84 -9.3641 2.00000 85 -9.0882 2.00000 86 -8.8134 2.00000 87 -8.7044 2.00000 88 -8.5761 2.00000 89 -8.5009 2.00000 90 -8.4176 2.00000 91 -8.3648 2.00000 92 -8.3567 2.00000 93 -8.2145 2.00000 94 -8.2101 2.00000 95 -8.0910 2.00000 96 -8.0719 2.00000 97 -7.9983 2.00000 98 -7.9927 2.00000 99 -7.9878 2.00000 100 -7.9593 2.00000 101 -7.8870 2.00000 102 -7.8758 2.00000 103 -7.7969 2.00000 104 -7.7671 2.00000 105 -7.6907 2.00000 106 -7.6544 2.00000 107 -7.6436 2.00000 108 -7.5843 2.00000 109 -7.5616 2.00000 110 -7.5214 2.00000 111 -7.5109 2.00000 112 -7.4944 2.00000 113 -7.3905 2.00000 114 -7.3554 2.00000 115 -7.0031 2.00000 116 -6.9739 2.00000 117 -6.7603 2.00000 118 -6.7590 2.00000 119 -6.6937 2.00000 120 -6.6657 2.00000 121 -6.6550 2.00000 122 -6.6252 2.00000 123 -6.3713 2.00000 124 -6.3676 2.00000 125 -6.2280 2.00000 126 -6.1920 2.00000 127 -6.1646 2.00000 128 -6.0772 2.00000 129 -5.9839 2.00000 130 -5.9736 2.00000 131 -5.9478 2.00000 132 -5.9419 2.00000 133 -5.4001 2.00000 134 -5.3474 2.00000 135 -5.2396 2.00000 136 -5.1975 2.00000 137 -4.9848 2.00000 138 -4.9573 2.00000 139 -4.8314 2.00000 140 -4.7664 2.00000 141 -4.4828 2.00000 142 -4.4577 2.00000 143 -4.3146 2.00000 144 -4.2733 2.00000 145 -4.2183 2.00000 146 -4.1886 2.00000 147 -3.8976 2.00000 148 -3.8944 2.00000 149 -3.7321 2.00000 150 -3.7231 2.00000 151 -3.6530 2.00000 152 -3.6490 2.00000 153 -3.4358 2.00000 154 -3.3916 2.00000 155 -2.4065 2.00000 156 -2.3745 2.00000 157 -2.1535 2.00000 158 -2.1072 2.00000 159 -1.8802 1.98549 160 -1.8646 1.95495 161 -1.4208 0.00000 162 -0.6747 0.00000 163 0.0339 0.00000 164 0.2354 0.00000 165 0.4682 0.00000 166 0.9430 0.00000 167 1.1874 0.00000 168 1.5236 0.00000 169 1.6296 0.00000 170 1.8230 0.00000 171 2.1446 0.00000 172 2.3185 0.00000 173 2.4074 0.00000 174 2.5033 0.00000 175 2.6311 0.00000 176 2.7154 0.00000 177 2.7902 0.00000 178 2.9008 0.00000 179 3.0918 0.00000 180 3.1386 0.00000 181 3.2332 0.00000 182 3.2711 0.00000 183 3.3147 0.00000 184 3.3196 0.00000 185 3.3469 0.00000 186 3.4030 0.00000 187 3.4800 0.00000 188 3.6565 0.00000 189 3.7664 0.00000 190 3.8233 0.00000 191 3.8503 0.00000 192 3.9467 0.00000 193 4.0569 0.00000 194 4.1268 0.00000 195 4.1284 0.00000 196 4.3663 0.00000 197 4.4576 0.00000 198 4.5034 0.00000 199 4.5513 0.00000 200 4.6377 0.00000 201 4.6867 0.00000 202 4.7403 0.00000 203 4.8244 0.00000 204 4.8612 0.00000 205 4.8793 0.00000 206 5.0174 0.00000 207 5.0566 0.00000 208 5.1643 0.00000 209 5.1706 0.00000 210 5.3158 0.00000 211 5.4057 0.00000 212 5.4235 0.00000 213 5.4724 0.00000 214 5.5053 0.00000 215 5.5822 0.00000 216 5.5826 0.00000 217 5.6711 0.00000 218 5.8070 0.00000 219 5.8191 0.00000 220 5.8884 0.00000 221 5.9165 0.00000 222 5.9219 0.00000 223 5.9996 0.00000 224 6.0865 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3589 2.00000 2 -28.3589 2.00000 3 -26.4050 2.00000 4 -26.4050 2.00000 5 -25.6432 2.00000 6 -25.6432 2.00000 7 -25.4316 2.00000 8 -25.4316 2.00000 9 -25.1456 2.00000 10 -25.1456 2.00000 11 -24.9902 2.00000 12 -24.9902 2.00000 13 -24.5174 2.00000 14 -24.5174 2.00000 15 -24.3837 2.00000 16 -24.3837 2.00000 17 -24.2028 2.00000 18 -24.2028 2.00000 19 -24.1794 2.00000 20 -24.1794 2.00000 21 -23.9343 2.00000 22 -23.9343 2.00000 23 -23.3118 2.00000 24 -23.3118 2.00000 25 -23.1151 2.00000 26 -23.1151 2.00000 27 -22.1561 2.00000 28 -22.1561 2.00000 29 -21.7869 2.00000 30 -21.7869 2.00000 31 -21.5125 2.00000 32 -21.5125 2.00000 33 -21.1881 2.00000 34 -21.1881 2.00000 35 -20.2835 2.00000 36 -20.2835 2.00000 37 -20.2378 2.00000 38 -20.2378 2.00000 39 -20.0202 2.00000 40 -20.0202 2.00000 41 -14.5376 2.00000 42 -14.5376 2.00000 43 -14.2729 2.00000 44 -14.2729 2.00000 45 -13.4557 2.00000 46 -13.4557 2.00000 47 -13.3595 2.00000 48 -13.3595 2.00000 49 -13.0496 2.00000 50 -13.0496 2.00000 51 -12.7861 2.00000 52 -12.7861 2.00000 53 -12.6484 2.00000 54 -12.6484 2.00000 55 -11.7408 2.00000 56 -11.7408 2.00000 57 -11.5354 2.00000 58 -11.5354 2.00000 59 -11.3611 2.00000 60 -11.3611 2.00000 61 -11.2371 2.00000 62 -11.2371 2.00000 63 -10.9839 2.00000 64 -10.9839 2.00000 65 -10.7479 2.00000 66 -10.7479 2.00000 67 -10.6526 2.00000 68 -10.6526 2.00000 69 -10.5707 2.00000 70 -10.5707 2.00000 71 -10.1548 2.00000 72 -10.1548 2.00000 73 -9.9689 2.00000 74 -9.9689 2.00000 75 -9.9155 2.00000 76 -9.9155 2.00000 77 -9.7197 2.00000 78 -9.7197 2.00000 79 -9.6338 2.00000 80 -9.6338 2.00000 81 -9.6286 2.00000 82 -9.6286 2.00000 83 -9.4755 2.00000 84 -9.4755 2.00000 85 -8.9464 2.00000 86 -8.9464 2.00000 87 -8.5691 2.00000 88 -8.5691 2.00000 89 -8.4468 2.00000 90 -8.4468 2.00000 91 -8.3376 2.00000 92 -8.3376 2.00000 93 -8.2977 2.00000 94 -8.2977 2.00000 95 -8.0946 2.00000 96 -8.0946 2.00000 97 -7.9976 2.00000 98 -7.9976 2.00000 99 -7.8949 2.00000 100 -7.8949 2.00000 101 -7.8494 2.00000 102 -7.8494 2.00000 103 -7.7090 2.00000 104 -7.7090 2.00000 105 -7.6628 2.00000 106 -7.6628 2.00000 107 -7.5917 2.00000 108 -7.5917 2.00000 109 -7.5586 2.00000 110 -7.5586 2.00000 111 -7.5088 2.00000 112 -7.5088 2.00000 113 -7.3590 2.00000 114 -7.3590 2.00000 115 -7.0664 2.00000 116 -7.0664 2.00000 117 -6.8185 2.00000 118 -6.8185 2.00000 119 -6.6896 2.00000 120 -6.6896 2.00000 121 -6.6046 2.00000 122 -6.6046 2.00000 123 -6.4151 2.00000 124 -6.4151 2.00000 125 -6.1253 2.00000 126 -6.1253 2.00000 127 -6.0858 2.00000 128 -6.0858 2.00000 129 -5.9894 2.00000 130 -5.9894 2.00000 131 -5.8784 2.00000 132 -5.8784 2.00000 133 -5.3166 2.00000 134 -5.3166 2.00000 135 -5.2339 2.00000 136 -5.2339 2.00000 137 -4.9815 2.00000 138 -4.9815 2.00000 139 -4.7640 2.00000 140 -4.7640 2.00000 141 -4.4584 2.00000 142 -4.4584 2.00000 143 -4.3097 2.00000 144 -4.3097 2.00000 145 -4.2094 2.00000 146 -4.2094 2.00000 147 -3.8903 2.00000 148 -3.8903 2.00000 149 -3.7176 2.00000 150 -3.7176 2.00000 151 -3.6704 2.00000 152 -3.6704 2.00000 153 -3.4177 2.00000 154 -3.4177 2.00000 155 -2.3935 2.00000 156 -2.3935 2.00000 157 -2.1334 2.00000 158 -2.1334 2.00000 159 -1.8697 1.96824 160 -1.8697 1.96821 161 -1.3632 0.00000 162 -1.3632 0.00000 163 0.3035 0.00000 164 0.3035 0.00000 165 1.0999 0.00000 166 1.0999 0.00000 167 1.1761 0.00000 168 1.1761 0.00000 169 1.6902 0.00000 170 1.6902 0.00000 171 2.0080 0.00000 172 2.0080 0.00000 173 2.4519 0.00000 174 2.4519 0.00000 175 2.7152 0.00000 176 2.7152 0.00000 177 2.9277 0.00000 178 2.9277 0.00000 179 3.0941 0.00000 180 3.0941 0.00000 181 3.1892 0.00000 182 3.1892 0.00000 183 3.2651 0.00000 184 3.2651 0.00000 185 3.3622 0.00000 186 3.3622 0.00000 187 3.6035 0.00000 188 3.6035 0.00000 189 3.6932 0.00000 190 3.6932 0.00000 191 3.9609 0.00000 192 3.9609 0.00000 193 4.2210 0.00000 194 4.2210 0.00000 195 4.2881 0.00000 196 4.2881 0.00000 197 4.4270 0.00000 198 4.4270 0.00000 199 4.4942 0.00000 200 4.4942 0.00000 201 4.7129 0.00000 202 4.7129 0.00000 203 4.8169 0.00000 204 4.8169 0.00000 205 4.9541 0.00000 206 4.9541 0.00000 207 5.0564 0.00000 208 5.0564 0.00000 209 5.0946 0.00000 210 5.0946 0.00000 211 5.3304 0.00000 212 5.3304 0.00000 213 5.4444 0.00000 214 5.4445 0.00000 215 5.6167 0.00000 216 5.6167 0.00000 217 5.7049 0.00000 218 5.7049 0.00000 219 5.7341 0.00000 220 5.7341 0.00000 221 5.8742 0.00000 222 5.8742 0.00000 223 5.9117 0.00000 224 5.9117 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3574 2.00000 2 -28.3557 2.00000 3 -26.4051 2.00000 4 -26.4044 2.00000 5 -25.6512 2.00000 6 -25.6304 2.00000 7 -25.4417 2.00000 8 -25.4322 2.00000 9 -25.1504 2.00000 10 -25.1288 2.00000 11 -25.0426 2.00000 12 -24.9654 2.00000 13 -24.5809 2.00000 14 -24.5706 2.00000 15 -24.3832 2.00000 16 -24.3826 2.00000 17 -24.2627 2.00000 18 -24.2566 2.00000 19 -24.0735 2.00000 20 -24.0429 2.00000 21 -23.9469 2.00000 22 -23.8941 2.00000 23 -23.3159 2.00000 24 -23.3128 2.00000 25 -23.1186 2.00000 26 -23.1082 2.00000 27 -22.1535 2.00000 28 -22.1530 2.00000 29 -21.8204 2.00000 30 -21.8109 2.00000 31 -21.5043 2.00000 32 -21.4677 2.00000 33 -21.2117 2.00000 34 -21.1555 2.00000 35 -20.2974 2.00000 36 -20.2745 2.00000 37 -20.2499 2.00000 38 -20.2468 2.00000 39 -20.0345 2.00000 40 -19.9916 2.00000 41 -14.6266 2.00000 42 -14.5906 2.00000 43 -14.2787 2.00000 44 -14.2673 2.00000 45 -13.6142 2.00000 46 -13.4873 2.00000 47 -13.3305 2.00000 48 -13.3128 2.00000 49 -13.0917 2.00000 50 -13.0768 2.00000 51 -12.9165 2.00000 52 -12.8547 2.00000 53 -12.5921 2.00000 54 -12.4172 2.00000 55 -11.7550 2.00000 56 -11.6437 2.00000 57 -11.5474 2.00000 58 -11.5315 2.00000 59 -11.3402 2.00000 60 -11.2369 2.00000 61 -11.1778 2.00000 62 -11.0582 2.00000 63 -10.9880 2.00000 64 -10.9441 2.00000 65 -10.7790 2.00000 66 -10.7332 2.00000 67 -10.7306 2.00000 68 -10.6437 2.00000 69 -10.5211 2.00000 70 -10.4765 2.00000 71 -10.1215 2.00000 72 -10.0657 2.00000 73 -9.9823 2.00000 74 -9.9733 2.00000 75 -9.9425 2.00000 76 -9.9105 2.00000 77 -9.8590 2.00000 78 -9.7868 2.00000 79 -9.6867 2.00000 80 -9.6194 2.00000 81 -9.5982 2.00000 82 -9.5473 2.00000 83 -9.4460 2.00000 84 -9.4130 2.00000 85 -9.0185 2.00000 86 -8.9947 2.00000 87 -8.6761 2.00000 88 -8.5686 2.00000 89 -8.4758 2.00000 90 -8.4742 2.00000 91 -8.4164 2.00000 92 -8.3282 2.00000 93 -8.2162 2.00000 94 -8.1641 2.00000 95 -8.1429 2.00000 96 -8.0367 2.00000 97 -8.0140 2.00000 98 -7.9938 2.00000 99 -7.9710 2.00000 100 -7.9705 2.00000 101 -7.8675 2.00000 102 -7.8352 2.00000 103 -7.7442 2.00000 104 -7.7340 2.00000 105 -7.7061 2.00000 106 -7.6650 2.00000 107 -7.6083 2.00000 108 -7.5581 2.00000 109 -7.5277 2.00000 110 -7.5084 2.00000 111 -7.5022 2.00000 112 -7.4685 2.00000 113 -7.4142 2.00000 114 -7.3363 2.00000 115 -7.1249 2.00000 116 -7.0280 2.00000 117 -6.8811 2.00000 118 -6.7459 2.00000 119 -6.6914 2.00000 120 -6.6745 2.00000 121 -6.6216 2.00000 122 -6.5548 2.00000 123 -6.4307 2.00000 124 -6.2621 2.00000 125 -6.2086 2.00000 126 -6.2086 2.00000 127 -6.1595 2.00000 128 -6.1384 2.00000 129 -5.9847 2.00000 130 -5.9846 2.00000 131 -5.9469 2.00000 132 -5.9295 2.00000 133 -5.4279 2.00000 134 -5.3107 2.00000 135 -5.2266 2.00000 136 -5.1784 2.00000 137 -4.9658 2.00000 138 -4.9582 2.00000 139 -4.8361 2.00000 140 -4.7965 2.00000 141 -4.5033 2.00000 142 -4.4198 2.00000 143 -4.3396 2.00000 144 -4.2801 2.00000 145 -4.2094 2.00000 146 -4.1799 2.00000 147 -3.9016 2.00000 148 -3.8851 2.00000 149 -3.7601 2.00000 150 -3.6976 2.00000 151 -3.6752 2.00000 152 -3.6527 2.00000 153 -3.4177 2.00000 154 -3.3941 2.00000 155 -2.4240 2.00000 156 -2.3670 2.00000 157 -2.1569 2.00000 158 -2.0975 2.00000 159 -1.8737 1.97619 160 -1.8671 1.96195 161 -1.1221 0.00000 162 -1.0467 0.00000 163 -0.0920 0.00000 164 0.0639 0.00000 165 0.7819 0.00000 166 0.9956 0.00000 167 1.3780 0.00000 168 1.5789 0.00000 169 1.8184 0.00000 170 1.8908 0.00000 171 2.0328 0.00000 172 2.0799 0.00000 173 2.5119 0.00000 174 2.5302 0.00000 175 2.6010 0.00000 176 2.7483 0.00000 177 2.8064 0.00000 178 2.8288 0.00000 179 3.0062 0.00000 180 3.0478 0.00000 181 3.1869 0.00000 182 3.2205 0.00000 183 3.2602 0.00000 184 3.3124 0.00000 185 3.3718 0.00000 186 3.3774 0.00000 187 3.5972 0.00000 188 3.6075 0.00000 189 3.6900 0.00000 190 3.7217 0.00000 191 3.8276 0.00000 192 3.8278 0.00000 193 4.0881 0.00000 194 4.1795 0.00000 195 4.2929 0.00000 196 4.3012 0.00000 197 4.4160 0.00000 198 4.4763 0.00000 199 4.5655 0.00000 200 4.6071 0.00000 201 4.6975 0.00000 202 4.8274 0.00000 203 4.8479 0.00000 204 4.9416 0.00000 205 4.9739 0.00000 206 4.9774 0.00000 207 5.0285 0.00000 208 5.1542 0.00000 209 5.2476 0.00000 210 5.2989 0.00000 211 5.4012 0.00000 212 5.4048 0.00000 213 5.4874 0.00000 214 5.5104 0.00000 215 5.5672 0.00000 216 5.6220 0.00000 217 5.6713 0.00000 218 5.6843 0.00000 219 5.7702 0.00000 220 5.8301 0.00000 221 5.8496 0.00000 222 5.9080 0.00000 223 5.9747 0.00000 224 5.9758 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.683 30.958 -0.003 0.011 -0.007 -0.005 0.024 -0.014 -0.001 -0.003 6.916 0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.349 -0.001 -0.005 10.350 -0.000 -0.001 14.569 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.349 -0.002 0.003 14.566 -0.001 -0.001 -0.004 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.008 -0.002 0.000 0.008 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.899 -0.042 0.008 -0.042 0.023 -0.001 0.005 -0.004 0.007 0.014 -0.010 -0.019 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.007 0.004 -0.010 -0.001 -0.001 -0.003 -0.003 -0.000 -0.000 -0.014 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.001 0.002 0.002 0.018 -0.008 0.023 -0.002 0.004 -0.011 0.118 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.019 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.001 -0.010 0.000 0.000 0.001 0.019 0.007 0.002 0.012 0.009 0.014 -0.001 -0.003 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.002 0.003 0.015 -0.008 0.008 -0.019 0.001 -0.000 0.018 -0.019 -0.000 -0.002 0.002 0.012 0.003 -0.008 0.044 -0.008 0.021 -0.001 -0.014 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289218 Edisp (eV): -5.26788 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78931.99578 79156.96622-85705.12973 -327.67893 499.08930 149.14708 Hartree 83717.58089 83986.94980-78043.45091 -135.19873 235.16819 113.55482 E(xc) -1470.22480 -1470.30072 -1473.31476 -0.93494 1.41835 0.27139 Local ************************159394.62016 416.11754 -671.51865 -263.38211 n-local -843.73462 -836.87909 -854.01781 -2.65835 1.66531 0.71899 augment 206.45754 210.21279 219.29876 3.01443 -4.15482 0.16869 Kinetic 6059.00244 6099.12265 6252.57774 47.25709 -61.49104 -0.58310 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72457 -6.68747 -5.86389 0.03472 0.12181 -0.05615 ------------------------------------------------------------------------------------- Total 3.12202 -1.75376 -2.54180 -0.04716 0.29845 -0.16039 in kB 2.69493 -1.51385 -2.19409 -0.04071 0.25762 -0.13845 external pressure = -0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.354E+01 -.655E-01 0.148E+03 -.277E+01 0.351E+00 -.149E+03 -.841E+00 -.298E+00 0.143E+01 0.184E-04 0.283E-03 0.453E-02 0.354E+01 -.655E-01 0.148E+03 -.277E+01 0.351E+00 -.149E+03 -.841E+00 -.298E+00 0.143E+01 0.228E-04 0.252E-03 0.453E-02 0.172E+01 -.226E+01 -.278E+03 -.201E+01 0.169E+01 0.277E+03 0.309E+00 0.595E+00 0.125E+01 -.506E-04 0.105E-03 0.144E-02 0.172E+01 -.226E+01 -.278E+03 -.201E+01 0.169E+01 0.277E+03 0.309E+00 0.595E+00 0.125E+01 -.500E-04 0.103E-03 0.144E-02 -.686E+01 -.103E+02 -.290E+03 0.547E+01 0.119E+02 0.284E+03 0.142E+01 -.161E+01 0.552E+01 -.154E-02 0.924E-05 0.127E-01 0.471E+01 0.374E+01 0.994E+03 -.623E+01 -.642E+01 -.100E+04 0.148E+01 0.261E+01 0.625E+01 -.713E-03 0.250E-02 0.102E-01 -.686E+01 -.103E+02 -.290E+03 0.547E+01 0.119E+02 0.284E+03 0.142E+01 -.161E+01 0.552E+01 -.154E-02 -.128E-05 0.127E-01 0.471E+01 0.374E+01 0.994E+03 -.623E+01 -.642E+01 -.100E+04 0.148E+01 0.261E+01 0.625E+01 -.718E-03 0.252E-02 0.103E-01 -.186E+03 0.104E+03 -.193E+03 0.221E+03 -.125E+03 0.184E+03 -.352E+02 0.207E+02 0.928E+01 0.237E-02 0.435E-02 0.146E-01 0.211E+03 -.156E+03 0.112E+04 -.244E+03 0.184E+03 -.113E+04 0.328E+02 -.277E+02 0.164E+02 -.521E-02 -.654E-02 0.691E-03 -.186E+03 0.104E+03 -.193E+03 0.221E+03 -.125E+03 0.184E+03 -.352E+02 0.207E+02 0.928E+01 0.237E-02 0.435E-02 0.146E-01 0.211E+03 -.156E+03 0.112E+04 -.244E+03 0.184E+03 -.113E+04 0.328E+02 -.277E+02 0.164E+02 -.510E-02 -.672E-02 0.676E-03 -.322E+02 -.980E+02 -.839E+03 0.359E+02 0.110E+03 0.870E+03 -.382E+01 -.123E+02 -.316E+02 0.473E-02 0.151E-02 0.164E-01 -.781E+01 0.228E+03 0.126E+04 0.922E+01 -.269E+03 -.130E+04 -.139E+01 0.408E+02 0.350E+02 0.106E-02 -.107E-01 0.431E-02 -.322E+02 -.980E+02 -.839E+03 0.359E+02 0.110E+03 0.870E+03 -.382E+01 -.123E+02 -.316E+02 0.472E-02 0.150E-02 0.164E-01 -.781E+01 0.228E+03 0.126E+04 0.922E+01 -.269E+03 -.130E+04 -.139E+01 0.408E+02 0.350E+02 0.106E-02 -.109E-01 0.425E-02 0.838E+01 -.188E+03 0.684E+02 -.107E+02 0.226E+03 -.102E+03 0.230E+01 -.377E+02 0.338E+02 -.492E-03 0.585E-02 0.239E-01 0.573E+02 0.104E+03 0.490E+03 -.625E+02 -.118E+03 -.460E+03 0.519E+01 0.135E+02 -.296E+02 -.226E-02 -.341E-04 0.155E-01 0.838E+01 -.188E+03 0.684E+02 -.107E+02 0.226E+03 -.102E+03 0.230E+01 -.377E+02 0.338E+02 -.494E-03 0.582E-02 0.239E-01 0.573E+02 0.104E+03 0.490E+03 -.625E+02 -.118E+03 -.460E+03 0.519E+01 0.135E+02 -.296E+02 -.228E-02 -.141E-03 0.157E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.331E+02 0.277E+02 0.532E+01 0.219E-02 0.425E-02 0.196E-01 -.240E+03 -.985E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.348E+02 -.190E+02 0.724E+01 0.132E-02 0.104E-02 0.509E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.331E+02 0.277E+02 0.532E+01 0.219E-02 0.425E-02 0.196E-01 -.240E+03 -.985E+02 0.104E+04 0.275E+03 0.117E+03 -.104E+04 -.348E+02 -.190E+02 0.724E+01 0.144E-02 0.116E-02 0.514E-02 -.150E+02 -.234E+02 0.220E+03 0.542E+01 0.249E+02 -.258E+03 0.955E+01 -.150E+01 0.385E+02 -.297E-02 -.480E-02 0.209E-01 0.200E+02 0.360E+02 0.588E+03 -.120E+02 -.469E+02 -.562E+03 -.804E+01 0.109E+02 -.266E+02 0.114E-02 -.162E-02 0.719E-02 -.150E+02 -.234E+02 0.220E+03 0.542E+01 0.249E+02 -.258E+03 0.955E+01 -.150E+01 0.385E+02 -.297E-02 -.484E-02 0.209E-01 0.200E+02 0.360E+02 0.588E+03 -.120E+02 -.469E+02 -.562E+03 -.804E+01 0.109E+02 -.266E+02 0.120E-02 -.177E-02 0.718E-02 -.352E+02 0.299E+02 0.719E+02 0.729E+02 -.381E+02 -.528E+02 -.376E+02 0.819E+01 -.191E+02 -.871E-02 0.126E-01 0.736E-02 0.516E+02 -.564E+02 0.767E+03 -.764E+02 0.663E+02 -.758E+03 0.249E+02 -.996E+01 -.846E+01 -.243E-02 -.751E-02 0.157E-01 -.352E+02 0.299E+02 0.719E+02 0.729E+02 -.381E+02 -.528E+02 -.376E+02 0.819E+01 -.191E+02 -.871E-02 0.127E-01 0.735E-02 0.516E+02 -.564E+02 0.767E+03 -.764E+02 0.663E+02 -.758E+03 0.249E+02 -.996E+01 -.846E+01 -.239E-02 -.732E-02 0.157E-01 0.511E+02 -.270E+02 0.182E+03 -.721E+02 0.405E+02 -.153E+03 0.211E+02 -.135E+02 -.289E+02 -.192E-03 -.636E-02 0.182E-01 -.559E+02 -.853E+01 0.509E+03 0.412E+02 -.599E+01 -.484E+03 0.147E+02 0.145E+02 -.251E+02 0.290E-02 0.599E-03 0.109E-01 0.511E+02 -.270E+02 0.182E+03 -.721E+02 0.405E+02 -.153E+03 0.211E+02 -.135E+02 -.289E+02 -.194E-03 -.639E-02 0.182E-01 -.559E+02 -.853E+01 0.509E+03 0.412E+02 -.599E+01 -.484E+03 0.147E+02 0.145E+02 -.251E+02 0.294E-02 0.594E-03 0.110E-01 0.763E+01 -.490E+00 -.748E+03 -.249E+02 0.151E+01 0.775E+03 0.173E+02 -.101E+01 -.271E+02 0.914E-02 -.897E-03 0.881E-02 0.149E+02 0.608E+01 -.108E+04 -.319E+02 0.128E+02 0.111E+04 0.171E+02 -.189E+02 -.278E+02 -.176E-03 -.746E-02 0.637E-02 0.763E+01 -.490E+00 -.748E+03 -.249E+02 0.151E+01 0.775E+03 0.173E+02 -.101E+01 -.271E+02 0.912E-02 -.903E-03 0.882E-02 0.149E+02 0.608E+01 -.108E+04 -.319E+02 0.128E+02 0.111E+04 0.171E+02 -.189E+02 -.278E+02 -.162E-03 -.745E-02 0.637E-02 0.437E+01 0.893E+00 -.804E+03 0.997E+01 0.145E+01 0.831E+03 -.144E+02 -.231E+01 -.274E+02 0.567E-02 0.368E-02 0.765E-02 -.313E+02 0.181E+02 -.106E+04 0.674E+02 -.103E+02 0.107E+04 -.361E+02 -.780E+01 -.122E+02 -.974E-02 0.105E-01 0.244E-02 0.437E+01 0.893E+00 -.804E+03 0.997E+01 0.145E+01 0.831E+03 -.144E+02 -.231E+01 -.274E+02 0.567E-02 0.369E-02 0.765E-02 -.313E+02 0.181E+02 -.106E+04 0.674E+02 -.103E+02 0.107E+04 -.361E+02 -.780E+01 -.122E+02 -.975E-02 0.105E-01 0.244E-02 -.211E+02 -.441E+02 -.109E+04 0.404E+02 0.548E+02 0.106E+04 -.193E+02 -.108E+02 0.359E+02 0.129E-02 0.134E-02 -.313E-02 0.603E+01 -.818E+01 -.418E+03 -.466E+01 0.202E+02 0.443E+03 -.138E+01 -.120E+02 -.256E+02 0.679E-03 -.806E-05 0.131E-01 -.211E+02 -.441E+02 -.109E+04 0.404E+02 0.548E+02 0.106E+04 -.193E+02 -.108E+02 0.359E+02 0.129E-02 0.134E-02 -.313E-02 0.603E+01 -.818E+01 -.418E+03 -.466E+01 0.202E+02 0.443E+03 -.138E+01 -.120E+02 -.256E+02 0.677E-03 0.611E-06 0.131E-01 0.136E+02 -.433E+02 -.317E+02 -.159E+02 0.487E+02 0.375E+02 0.229E+01 -.542E+01 -.582E+01 0.349E-04 -.291E-03 0.264E-02 0.251E+01 0.154E+02 0.174E+03 -.720E+00 -.184E+02 -.179E+03 -.179E+01 0.302E+01 0.485E+01 -.590E-03 0.569E-03 0.234E-02 0.136E+02 -.433E+02 -.317E+02 -.159E+02 0.487E+02 0.375E+02 0.229E+01 -.542E+01 -.582E+01 0.347E-04 -.294E-03 0.265E-02 0.251E+01 0.154E+02 0.174E+03 -.720E+00 -.184E+02 -.179E+03 -.179E+01 0.302E+01 0.485E+01 -.569E-03 0.533E-03 0.233E-02 -.457E+02 0.344E+02 -.125E+01 0.514E+02 -.394E+02 0.447E+01 -.567E+01 0.498E+01 -.321E+01 -.143E-03 0.555E-07 0.275E-02 0.388E+02 -.221E+02 0.129E+03 -.439E+02 0.271E+02 -.131E+03 0.508E+01 -.499E+01 0.188E+01 0.276E-03 -.373E-03 0.205E-02 -.457E+02 0.344E+02 -.125E+01 0.514E+02 -.394E+02 0.447E+01 -.567E+01 0.498E+01 -.321E+01 -.144E-03 -.741E-05 0.275E-02 0.388E+02 -.221E+02 0.129E+03 -.439E+02 0.271E+02 -.131E+03 0.508E+01 -.499E+01 0.188E+01 0.283E-03 -.401E-03 0.206E-02 0.515E+02 0.524E+02 0.525E+02 -.572E+02 -.579E+02 -.553E+02 0.564E+01 0.548E+01 0.277E+01 -.147E-03 0.807E-03 0.247E-02 -.366E+02 -.219E+02 0.114E+03 0.429E+02 0.256E+02 -.114E+03 -.628E+01 -.361E+01 -.599E+00 -.191E-03 -.255E-03 0.215E-02 0.515E+02 0.524E+02 0.525E+02 -.572E+02 -.579E+02 -.553E+02 0.564E+01 0.548E+01 0.277E+01 -.147E-03 0.817E-03 0.247E-02 -.366E+02 -.219E+02 0.114E+03 0.429E+02 0.256E+02 -.114E+03 -.628E+01 -.361E+01 -.599E+00 -.179E-03 -.229E-03 0.213E-02 0.341E+02 -.603E+02 0.218E+02 -.376E+02 0.677E+02 -.224E+02 0.349E+01 -.736E+01 0.636E+00 0.133E-03 -.656E-03 0.238E-02 -.110E+02 0.257E+02 0.191E+03 0.118E+02 -.316E+02 -.196E+03 -.808E+00 0.580E+01 0.457E+01 -.101E-03 0.494E-03 0.170E-02 0.341E+02 -.603E+02 0.218E+02 -.376E+02 0.677E+02 -.224E+02 0.349E+01 -.736E+01 0.636E+00 0.132E-03 -.650E-03 0.238E-02 -.110E+02 0.257E+02 0.191E+03 0.118E+02 -.316E+02 -.196E+03 -.808E+00 0.580E+01 0.457E+01 -.885E-04 0.541E-03 0.170E-02 -.679E+02 -.110E+02 0.665E+02 0.754E+02 0.113E+02 -.688E+02 -.751E+01 -.301E+00 0.236E+01 0.319E-03 -.272E-03 0.260E-02 -.190E+01 -.237E+01 0.159E+03 -.103E+01 0.285E+01 -.163E+03 0.299E+01 -.473E+00 0.452E+01 0.728E-03 -.791E-04 0.226E-02 -.679E+02 -.110E+02 0.665E+02 0.754E+02 0.113E+02 -.688E+02 -.751E+01 -.301E+00 0.236E+01 0.318E-03 -.279E-03 0.259E-02 -.190E+01 -.237E+01 0.159E+03 -.103E+01 0.285E+01 -.163E+03 0.299E+01 -.473E+00 0.452E+01 0.749E-03 -.785E-04 0.229E-02 0.298E+02 0.309E+02 0.831E+02 -.322E+02 -.351E+02 -.871E+02 0.230E+01 0.422E+01 0.398E+01 0.873E-04 -.185E-03 0.287E-02 -.606E+02 -.372E+02 0.110E+03 0.674E+02 0.414E+02 -.111E+03 -.677E+01 -.415E+01 0.135E+01 -.135E-03 -.131E-03 0.204E-02 0.298E+02 0.309E+02 0.831E+02 -.322E+02 -.351E+02 -.871E+02 0.230E+01 0.422E+01 0.398E+01 0.887E-04 -.185E-03 0.285E-02 -.606E+02 -.372E+02 0.110E+03 0.674E+02 0.414E+02 -.111E+03 -.677E+01 -.415E+01 0.135E+01 -.134E-03 -.125E-03 0.205E-02 0.470E+01 -.171E+02 -.446E+02 -.598E+01 0.211E+02 0.393E+02 0.130E+01 -.401E+01 0.529E+01 0.285E-03 -.783E-04 0.187E-02 0.153E+02 0.667E+02 -.153E+03 -.160E+02 -.742E+02 0.151E+03 0.652E+00 0.750E+01 0.199E+01 0.167E-03 -.890E-04 0.721E-03 0.470E+01 -.171E+02 -.446E+02 -.598E+01 0.211E+02 0.393E+02 0.130E+01 -.401E+01 0.529E+01 0.285E-03 -.795E-04 0.187E-02 0.153E+02 0.667E+02 -.153E+03 -.160E+02 -.742E+02 0.151E+03 0.652E+00 0.750E+01 0.199E+01 0.168E-03 -.882E-04 0.720E-03 -.496E+02 0.138E+02 -.988E+02 0.557E+02 -.176E+02 0.972E+02 -.612E+01 0.381E+01 0.158E+01 -.186E-03 0.380E-03 0.163E-02 -.476E+02 -.160E+02 -.141E+03 0.534E+02 0.182E+02 0.137E+03 -.576E+01 -.216E+01 0.363E+01 0.196E-03 -.237E-03 0.782E-03 -.496E+02 0.138E+02 -.988E+02 0.557E+02 -.176E+02 0.972E+02 -.612E+01 0.381E+01 0.158E+01 -.186E-03 0.378E-03 0.163E-02 -.476E+02 -.160E+02 -.141E+03 0.534E+02 0.182E+02 0.137E+03 -.576E+01 -.216E+01 0.363E+01 0.195E-03 -.237E-03 0.782E-03 0.416E+02 0.183E+02 -.110E+03 -.472E+02 -.222E+02 0.109E+03 0.554E+01 0.395E+01 0.150E+01 -.250E-03 -.115E-03 0.143E-02 0.727E+02 -.291E+02 -.202E+03 -.802E+02 0.322E+02 0.204E+03 0.750E+01 -.312E+01 -.192E+01 0.402E-03 0.212E-03 -.376E-03 0.416E+02 0.183E+02 -.110E+03 -.472E+02 -.222E+02 0.109E+03 0.554E+01 0.395E+01 0.150E+01 -.249E-03 -.114E-03 0.143E-02 0.727E+02 -.291E+02 -.202E+03 -.802E+02 0.322E+02 0.204E+03 0.750E+01 -.312E+01 -.192E+01 0.402E-03 0.212E-03 -.376E-03 -.361E+01 -.168E+02 -.508E+02 0.468E+01 0.209E+02 0.454E+02 -.110E+01 -.403E+01 0.537E+01 0.166E-03 0.276E-03 0.184E-02 0.322E+01 0.507E+02 -.131E+03 -.468E+01 -.569E+02 0.128E+03 0.144E+01 0.608E+01 0.383E+01 -.411E-03 -.127E-03 0.125E-03 -.361E+01 -.168E+02 -.508E+02 0.468E+01 0.209E+02 0.454E+02 -.110E+01 -.403E+01 0.537E+01 0.166E-03 0.278E-03 0.184E-02 0.322E+01 0.507E+02 -.131E+03 -.468E+01 -.569E+02 0.128E+03 0.144E+01 0.608E+01 0.383E+01 -.412E-03 -.127E-03 0.127E-03 0.659E+02 -.428E+02 -.219E+03 -.725E+02 0.470E+02 0.222E+03 0.656E+01 -.412E+01 -.333E+01 0.507E-05 -.385E-04 -.118E-02 0.382E+02 0.582E+01 -.614E+01 -.448E+02 -.691E+01 0.190E+01 0.662E+01 0.107E+01 0.420E+01 -.113E-03 -.476E-04 0.223E-02 0.659E+02 -.428E+02 -.219E+03 -.725E+02 0.470E+02 0.222E+03 0.656E+01 -.412E+01 -.333E+01 0.479E-05 -.378E-04 -.118E-02 0.382E+02 0.582E+01 -.614E+01 -.448E+02 -.691E+01 0.190E+01 0.662E+01 0.107E+01 0.420E+01 -.114E-03 -.460E-04 0.223E-02 -.298E+02 0.522E+02 -.240E+03 0.327E+02 -.579E+02 0.246E+03 -.295E+01 0.573E+01 -.540E+01 0.402E-04 0.130E-03 -.147E-02 -.316E+02 0.220E+02 -.939E+01 0.378E+02 -.246E+02 0.555E+01 -.622E+01 0.265E+01 0.382E+01 0.221E-03 -.827E-04 0.229E-02 -.298E+02 0.522E+02 -.240E+03 0.327E+02 -.579E+02 0.246E+03 -.295E+01 0.573E+01 -.540E+01 0.401E-04 0.130E-03 -.147E-02 -.316E+02 0.220E+02 -.939E+01 0.378E+02 -.246E+02 0.555E+01 -.622E+01 0.265E+01 0.382E+01 0.221E-03 -.839E-04 0.229E-02 ----------------------------------------------------------------------------------------------- 0.227E+02 0.527E+02 0.111E+03 0.441E-12 0.149E-12 0.265E-11 -.227E+02 -.527E+02 -.111E+03 -.196E-02 0.480E-02 0.566E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16396 -0.10061 15.12321 -0.058582 -0.007632 0.028773 3.44128 4.84968 15.12321 -0.058582 -0.007632 0.028773 6.93932 9.11873 21.18813 0.010900 0.012549 0.026748 3.33409 4.16843 21.18813 0.010900 0.012549 0.026748 3.17857 8.16596 18.91920 0.033378 -0.031990 0.043534 3.82844 1.59402 12.61203 -0.039490 -0.060131 0.011678 6.78381 3.21566 18.91920 0.033378 -0.031990 0.043534 0.22320 6.54431 12.61203 -0.039490 -0.060131 0.011678 0.82732 2.42267 18.73120 0.000854 -0.006352 -0.011480 6.35777 7.52255 12.35510 -0.015237 0.035608 0.003492 4.43255 7.37296 18.73120 0.000854 -0.006352 -0.011480 2.75254 2.57225 12.35510 -0.015237 0.035608 0.003492 3.26121 8.79749 20.34078 -0.004771 0.003397 -0.010159 3.86640 0.47980 11.69881 0.014319 -0.013281 -0.020896 6.86645 3.84720 20.34078 -0.004771 0.003397 -0.010159 0.26117 5.43009 11.69881 0.014319 -0.013281 -0.020896 3.04933 9.23308 17.95565 0.004212 0.011934 -0.013108 3.59840 1.02044 14.06312 0.005224 0.003150 0.012042 6.65457 4.28279 17.95565 0.004212 0.011934 -0.013108 -0.00683 5.97074 14.06312 0.005224 0.003150 0.012042 2.02939 7.22594 18.93470 0.001430 -0.000380 -0.023841 5.15257 2.32199 12.69782 0.043124 0.029206 0.006155 5.63462 2.27565 18.93470 0.001430 -0.000380 -0.023841 1.54733 7.27228 12.69782 0.043124 0.029206 0.006155 1.23863 0.73165 16.45070 0.003113 -0.022209 0.011305 5.38900 8.87071 14.28224 -0.002675 -0.002236 -0.038778 4.84386 5.68194 16.45070 0.003113 -0.022209 0.011305 1.78377 3.92041 14.28224 -0.002675 -0.002236 -0.038778 1.99158 5.08045 16.75973 0.014313 -0.016788 0.023710 4.86272 4.71247 13.77165 0.029828 0.010963 -0.005009 5.59682 0.13016 16.75973 0.014313 -0.016788 0.023710 1.25749 9.66277 13.77165 0.029828 0.010963 -0.005009 0.51984 7.79305 15.85208 0.074197 0.004148 -0.015929 6.63006 1.92867 14.70717 -0.001137 0.016910 -0.046115 4.12507 2.84276 15.85208 0.074197 0.004148 -0.015929 3.02483 6.87896 14.70717 -0.001137 0.016910 -0.046115 1.20734 0.63319 20.58705 0.021769 -0.009522 0.004629 1.31033 7.92702 21.92267 0.012738 0.017118 -0.014501 4.81257 5.58348 20.58705 0.021769 -0.009522 0.004629 4.91557 2.97672 21.92267 0.012738 0.017118 -0.014501 1.72949 5.41610 20.77621 0.003028 0.026583 0.000557 1.99111 2.77635 22.07046 -0.001444 0.017108 0.026611 5.33473 0.46581 20.77621 0.003028 0.026583 0.000557 5.59635 7.72664 22.07046 -0.001444 0.017108 0.026611 3.45288 5.07759 23.14433 0.003720 -0.023921 -0.030103 3.25714 3.25195 19.42296 -0.012566 -0.010850 -0.006622 7.05811 0.12729 23.14433 0.003720 -0.023921 -0.030103 6.86237 8.20225 19.42296 -0.012566 -0.010850 -0.006622 0.97893 1.35586 17.15358 -0.029510 0.015740 -0.029970 5.70423 8.35256 13.44131 0.011084 0.002511 0.024457 4.58417 6.30615 17.15358 -0.029510 0.015740 -0.029970 2.09899 3.40227 13.44131 0.011084 0.002511 0.024457 1.90916 0.14588 16.85621 -0.002320 0.010285 -0.014599 4.70479 9.55209 14.01611 0.017085 -0.003072 0.010121 5.51439 5.09618 16.85621 -0.002320 0.010285 -0.014599 1.09956 4.60179 14.01611 0.017085 -0.003072 0.010121 1.31707 4.45471 16.43271 -0.034486 -0.009936 -0.011947 5.73422 5.19740 13.84901 0.001231 0.017227 -0.000028 4.92231 9.40500 16.43271 -0.034486 -0.009936 -0.011947 2.12898 0.24710 13.84901 0.001231 0.017227 -0.000028 1.55485 5.95511 16.67327 -0.003425 0.038575 -0.001373 4.98608 3.92654 13.16827 -0.011222 -0.025796 -0.019499 5.16008 1.00482 16.67327 -0.003425 0.038575 -0.001373 1.38085 8.87683 13.16827 -0.011222 -0.025796 -0.019499 1.46192 7.82702 15.55242 -0.033286 0.010296 0.015047 6.05309 2.03522 13.83523 0.044025 0.005478 0.021886 5.06715 2.87673 15.55242 -0.033286 0.010296 0.015047 2.44785 6.98552 13.83523 0.044025 0.005478 0.021886 0.16521 7.09555 15.17774 -0.026978 -0.022942 0.006515 0.24411 2.43646 14.53235 -0.027980 -0.017014 -0.002639 3.77044 2.14526 15.17774 -0.026978 -0.022942 0.006515 3.84934 7.38676 14.53235 -0.027980 -0.017014 -0.002639 1.02129 1.23324 19.78812 -0.002345 -0.023479 -0.015626 1.23447 6.97541 21.65762 -0.005709 -0.011365 0.016855 4.62652 6.18353 19.78812 -0.002345 -0.023479 -0.015626 4.83971 2.02512 21.65762 -0.005709 -0.011365 0.016855 2.03404 0.11666 20.36234 -0.019145 -0.012569 -0.001404 2.11808 8.21964 21.39857 -0.000829 -0.022498 0.032949 5.63927 5.06696 20.36234 -0.019145 -0.012569 -0.001404 5.72331 3.26935 21.39857 -0.000829 -0.022498 0.032949 0.92889 4.84495 20.54559 -0.004534 0.013350 0.007095 1.11162 3.13273 22.28558 0.006245 0.030925 -0.039736 4.53412 -0.10534 20.54559 -0.004534 0.013350 0.007095 4.71685 8.08302 22.28558 0.006245 0.030925 -0.039736 1.88604 6.01810 19.97273 -0.007168 -0.005295 0.005883 1.77529 1.95234 21.54180 -0.006628 -0.037716 0.017500 5.49127 1.06780 19.97273 -0.007168 -0.005295 0.005883 5.38052 6.90263 21.54180 -0.006628 -0.037716 0.017500 2.69487 5.53243 23.54871 -0.019201 0.018275 0.004047 2.43617 3.11102 18.89386 0.011594 0.002304 -0.001362 6.30010 0.58214 23.54871 -0.019201 0.018275 0.004047 6.04141 8.06131 18.89386 0.011594 0.002304 -0.001362 0.16542 -0.52987 23.78916 0.006149 0.004905 0.003581 0.44083 7.86073 18.93122 -0.002890 0.038431 0.009553 3.77066 4.42043 23.78916 0.006149 0.004905 0.003581 4.04607 2.91044 18.93122 -0.002890 0.038431 0.009553 ----------------------------------------------------------------------------------- total drift: 0.002108 -0.000414 0.002856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6196975962 eV energy without entropy= -504.6101919846 energy(sigma->0) = -504.61494479 d Force = 0.2314308E-02[ 0.164E-02, 0.299E-02] d Energy = 0.2333998E-02-0.197E-04 d Force = 0.5375952E+01[ 0.544E+01, 0.531E+01] d Ewald = 0.5375999E+01-0.472E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4361249E-01 (-0.2281538E+01) number of electron 319.9999979 magnetization augmentation part 24.2836706 magnetization free energy = -0.499308208958E+03 energy without entropy= -0.499299511154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4359809E-01 (-0.4699758E-01) number of electron 319.9999979 magnetization augmentation part 24.2847833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.499351807045E+03 energy without entropy= -0.499342369474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2029707E-02 (-0.7746920E-03) number of electron 319.9999979 magnetization augmentation part 24.2869818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 1.0436 1.7367 free energy = -0.499349777339E+03 energy without entropy= -0.499341314859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7239159E-05 (-0.6064074E-03) number of electron 319.9999979 magnetization augmentation part 24.2741821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 1.9511 0.9750 0.5533 free energy = -0.499349784578E+03 energy without entropy= -0.499336634796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1373604E-03 (-0.1691448E-03) number of electron 319.9999979 magnetization augmentation part 24.2932290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1376 2.2389 1.0170 1.0170 0.2772 free energy = -0.499349647217E+03 energy without entropy= -0.499343574904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3369245E-03 (-0.6054654E-04) number of electron 319.9999979 magnetization augmentation part 24.2868411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 2.4073 1.0633 1.0633 0.8025 0.2928 free energy = -0.499349310293E+03 energy without entropy= -0.499340735750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3537603E-05 (-0.1356534E-04) number of electron 319.9999979 magnetization augmentation part 24.2863687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 2.4403 1.1762 1.1762 0.9448 0.9448 0.2889 free energy = -0.499349313830E+03 energy without entropy= -0.499340396745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3160658E-05 (-0.2815413E-05) number of electron 319.9999979 magnetization augmentation part 24.2863687 magnetization free energy = -0.499349310670E+03 energy without entropy= -0.499340230871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5444 2 -41.5445 3 -44.5828 4 -44.5828 5 -99.9322 6 -95.9718 7 -99.9322 8 -95.9714 9 -79.7311 10 -75.6306 11 -79.7311 12 -75.6318 13 -79.9391 14 -75.2500 15 -79.9391 16 -75.2484 17 -79.2597 18 -76.1293 19 -79.2597 20 -76.1293 21 -79.6182 22 -75.9214 23 -79.6182 24 -75.9203 25 -78.3811 26 -77.0267 27 -78.3811 28 -77.0268 29 -78.5540 30 -76.5485 31 -78.5540 32 -76.5485 33 -77.5084 34 -77.2973 35 -77.5085 36 -77.2973 37 -80.6518 38 -80.6348 39 -80.6518 40 -80.6348 41 -80.5251 42 -80.8347 43 -80.5251 44 -80.8347 45 -81.7177 46 -79.8506 47 -81.7177 48 -79.8506 49 -42.3182 50 -39.4484 51 -42.3182 52 -39.4486 53 -42.1301 54 -40.2781 55 -42.1301 56 -40.2781 57 -42.3811 58 -39.7704 59 -42.3811 60 -39.7704 61 -42.1696 62 -39.7073 63 -42.1696 64 -39.7071 65 -41.2508 66 -39.5716 67 -41.2509 68 -39.5714 69 -40.0869 70 -41.0382 71 -40.0870 72 -41.0382 73 -43.4769 74 -44.1504 75 -43.4769 76 -44.1504 77 -43.9342 78 -43.8348 79 -43.9342 80 -43.8348 81 -43.6107 82 -44.9104 83 -43.6107 84 -44.9104 85 -43.4154 86 -43.8938 87 -43.4154 88 -43.8938 89 -45.6146 90 -43.2329 91 -45.6146 92 -43.2329 93 -45.4742 94 -43.1009 95 -45.4742 96 -43.1009 E-fermi : -1.7904 XC(G=0): -4.3133 alpha+bet : -3.1374 Fermi energy: -1.7904009471 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3855 2.00000 2 -28.3679 2.00000 3 -26.4109 2.00000 4 -26.4032 2.00000 5 -25.6721 2.00000 6 -25.6258 2.00000 7 -25.4242 2.00000 8 -25.3959 2.00000 9 -25.2975 2.00000 10 -25.1232 2.00000 11 -24.9762 2.00000 12 -24.9726 2.00000 13 -24.5216 2.00000 14 -24.5206 2.00000 15 -24.3895 2.00000 16 -24.3685 2.00000 17 -24.2300 2.00000 18 -24.2104 2.00000 19 -24.1949 2.00000 20 -24.1929 2.00000 21 -24.0097 2.00000 22 -23.8926 2.00000 23 -23.3194 2.00000 24 -23.3043 2.00000 25 -23.1275 2.00000 26 -23.1175 2.00000 27 -22.1516 2.00000 28 -22.1494 2.00000 29 -21.7784 2.00000 30 -21.7751 2.00000 31 -21.5522 2.00000 32 -21.4685 2.00000 33 -21.2203 2.00000 34 -21.1199 2.00000 35 -20.3053 2.00000 36 -20.2554 2.00000 37 -20.2423 2.00000 38 -20.2046 2.00000 39 -20.0699 2.00000 40 -19.9953 2.00000 41 -14.7093 2.00000 42 -14.2962 2.00000 43 -14.2664 2.00000 44 -14.2637 2.00000 45 -13.7315 2.00000 46 -13.5921 2.00000 47 -13.2781 2.00000 48 -13.2643 2.00000 49 -13.1716 2.00000 50 -12.8872 2.00000 51 -12.8498 2.00000 52 -12.7136 2.00000 53 -12.6355 2.00000 54 -12.5615 2.00000 55 -11.9422 2.00000 56 -11.7670 2.00000 57 -11.5904 2.00000 58 -11.4840 2.00000 59 -11.4623 2.00000 60 -11.3310 2.00000 61 -11.2560 2.00000 62 -11.1017 2.00000 63 -11.0208 2.00000 64 -11.0104 2.00000 65 -10.8045 2.00000 66 -10.8019 2.00000 67 -10.6272 2.00000 68 -10.6048 2.00000 69 -10.4654 2.00000 70 -10.4003 2.00000 71 -10.2875 2.00000 72 -10.1302 2.00000 73 -10.0176 2.00000 74 -9.9855 2.00000 75 -9.9403 2.00000 76 -9.9251 2.00000 77 -9.9101 2.00000 78 -9.7315 2.00000 79 -9.6540 2.00000 80 -9.6513 2.00000 81 -9.6323 2.00000 82 -9.5031 2.00000 83 -9.5010 2.00000 84 -9.3895 2.00000 85 -9.1304 2.00000 86 -8.7585 2.00000 87 -8.6567 2.00000 88 -8.5607 2.00000 89 -8.5043 2.00000 90 -8.3990 2.00000 91 -8.3706 2.00000 92 -8.3226 2.00000 93 -8.3050 2.00000 94 -8.2419 2.00000 95 -8.1284 2.00000 96 -8.1236 2.00000 97 -8.0227 2.00000 98 -8.0028 2.00000 99 -7.9358 2.00000 100 -7.8590 2.00000 101 -7.8358 2.00000 102 -7.7905 2.00000 103 -7.7847 2.00000 104 -7.7320 2.00000 105 -7.7090 2.00000 106 -7.7013 2.00000 107 -7.6915 2.00000 108 -7.6081 2.00000 109 -7.6039 2.00000 110 -7.5559 2.00000 111 -7.5359 2.00000 112 -7.4354 2.00000 113 -7.4303 2.00000 114 -7.2418 2.00000 115 -7.0773 2.00000 116 -6.9237 2.00000 117 -6.7711 2.00000 118 -6.7500 2.00000 119 -6.7036 2.00000 120 -6.6648 2.00000 121 -6.6495 2.00000 122 -6.6438 2.00000 123 -6.4808 2.00000 124 -6.4220 2.00000 125 -6.2467 2.00000 126 -6.1654 2.00000 127 -6.0592 2.00000 128 -6.0326 2.00000 129 -5.9900 2.00000 130 -5.9670 2.00000 131 -5.9186 2.00000 132 -5.8608 2.00000 133 -5.3745 2.00000 134 -5.2919 2.00000 135 -5.2678 2.00000 136 -5.2065 2.00000 137 -5.0068 2.00000 138 -4.9502 2.00000 139 -4.8351 2.00000 140 -4.7033 2.00000 141 -4.4977 2.00000 142 -4.4290 2.00000 143 -4.3741 2.00000 144 -4.2657 2.00000 145 -4.2145 2.00000 146 -4.1200 2.00000 147 -3.8915 2.00000 148 -3.8659 2.00000 149 -3.7449 2.00000 150 -3.7364 2.00000 151 -3.6449 2.00000 152 -3.6220 2.00000 153 -3.4628 2.00000 154 -3.3731 2.00000 155 -2.4296 2.00000 156 -2.3634 2.00000 157 -2.1780 2.00000 158 -2.0826 2.00000 159 -1.8792 1.98795 160 -1.8472 1.89182 161 -1.7611 0.40714 162 -0.5521 0.00000 163 -0.0494 0.00000 164 0.0222 0.00000 165 0.6386 0.00000 166 1.0354 0.00000 167 1.4733 0.00000 168 1.6310 0.00000 169 1.7813 0.00000 170 1.8853 0.00000 171 2.0230 0.00000 172 2.1621 0.00000 173 2.4548 0.00000 174 2.4565 0.00000 175 2.6637 0.00000 176 2.7126 0.00000 177 2.8252 0.00000 178 2.8949 0.00000 179 2.9320 0.00000 180 3.0396 0.00000 181 3.0571 0.00000 182 3.1600 0.00000 183 3.1791 0.00000 184 3.2394 0.00000 185 3.3172 0.00000 186 3.4477 0.00000 187 3.5292 0.00000 188 3.6317 0.00000 189 3.6911 0.00000 190 3.7757 0.00000 191 3.8460 0.00000 192 3.9901 0.00000 193 4.0149 0.00000 194 4.1457 0.00000 195 4.1458 0.00000 196 4.2330 0.00000 197 4.3293 0.00000 198 4.3366 0.00000 199 4.4850 0.00000 200 4.5410 0.00000 201 4.6590 0.00000 202 4.6876 0.00000 203 4.9347 0.00000 204 4.9448 0.00000 205 5.0186 0.00000 206 5.1230 0.00000 207 5.1419 0.00000 208 5.2316 0.00000 209 5.2696 0.00000 210 5.3587 0.00000 211 5.3847 0.00000 212 5.4493 0.00000 213 5.4633 0.00000 214 5.5957 0.00000 215 5.6407 0.00000 216 5.6507 0.00000 217 5.7063 0.00000 218 5.7092 0.00000 219 5.7907 0.00000 220 5.8648 0.00000 221 5.9304 0.00000 222 5.9372 0.00000 223 6.0010 0.00000 224 6.0290 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3788 2.00000 2 -28.3700 2.00000 3 -26.4088 2.00000 4 -26.4049 2.00000 5 -25.6611 2.00000 6 -25.6380 2.00000 7 -25.4210 2.00000 8 -25.4066 2.00000 9 -25.2548 2.00000 10 -25.1642 2.00000 11 -24.9897 2.00000 12 -24.9891 2.00000 13 -24.5833 2.00000 14 -24.5708 2.00000 15 -24.3835 2.00000 16 -24.3730 2.00000 17 -24.2746 2.00000 18 -24.2642 2.00000 19 -24.0915 2.00000 20 -24.0605 2.00000 21 -23.9747 2.00000 22 -23.8965 2.00000 23 -23.3185 2.00000 24 -23.3109 2.00000 25 -23.1238 2.00000 26 -23.1185 2.00000 27 -22.1484 2.00000 28 -22.1470 2.00000 29 -21.8044 2.00000 30 -21.8039 2.00000 31 -21.5097 2.00000 32 -21.4668 2.00000 33 -21.1893 2.00000 34 -21.1422 2.00000 35 -20.2870 2.00000 36 -20.2552 2.00000 37 -20.2474 2.00000 38 -20.2357 2.00000 39 -20.0447 2.00000 40 -20.0074 2.00000 41 -14.6950 2.00000 42 -14.5126 2.00000 43 -14.2790 2.00000 44 -14.2707 2.00000 45 -13.7251 2.00000 46 -13.6427 2.00000 47 -13.2903 2.00000 48 -13.2244 2.00000 49 -13.0529 2.00000 50 -13.0236 2.00000 51 -12.9568 2.00000 52 -12.8366 2.00000 53 -12.5701 2.00000 54 -12.4095 2.00000 55 -11.8869 2.00000 56 -11.8412 2.00000 57 -11.4876 2.00000 58 -11.4444 2.00000 59 -11.2929 2.00000 60 -11.2321 2.00000 61 -11.1741 2.00000 62 -11.0943 2.00000 63 -10.9894 2.00000 64 -10.9822 2.00000 65 -10.7939 2.00000 66 -10.7003 2.00000 67 -10.6923 2.00000 68 -10.6337 2.00000 69 -10.5132 2.00000 70 -10.4638 2.00000 71 -10.2017 2.00000 72 -10.0895 2.00000 73 -10.0541 2.00000 74 -9.9615 2.00000 75 -9.9184 2.00000 76 -9.9106 2.00000 77 -9.8630 2.00000 78 -9.8483 2.00000 79 -9.7071 2.00000 80 -9.6716 2.00000 81 -9.5894 2.00000 82 -9.5010 2.00000 83 -9.4610 2.00000 84 -9.3623 2.00000 85 -9.0821 2.00000 86 -8.8103 2.00000 87 -8.7185 2.00000 88 -8.5891 2.00000 89 -8.5079 2.00000 90 -8.4241 2.00000 91 -8.3753 2.00000 92 -8.3702 2.00000 93 -8.2236 2.00000 94 -8.2235 2.00000 95 -8.0928 2.00000 96 -8.0747 2.00000 97 -8.0113 2.00000 98 -8.0035 2.00000 99 -7.9953 2.00000 100 -7.9710 2.00000 101 -7.8956 2.00000 102 -7.8898 2.00000 103 -7.8087 2.00000 104 -7.7776 2.00000 105 -7.6967 2.00000 106 -7.6614 2.00000 107 -7.6535 2.00000 108 -7.5977 2.00000 109 -7.5657 2.00000 110 -7.5254 2.00000 111 -7.5197 2.00000 112 -7.4982 2.00000 113 -7.3930 2.00000 114 -7.3611 2.00000 115 -7.0005 2.00000 116 -6.9716 2.00000 117 -6.7644 2.00000 118 -6.7596 2.00000 119 -6.6993 2.00000 120 -6.6741 2.00000 121 -6.6528 2.00000 122 -6.6197 2.00000 123 -6.3639 2.00000 124 -6.3610 2.00000 125 -6.2328 2.00000 126 -6.2073 2.00000 127 -6.1803 2.00000 128 -6.0785 2.00000 129 -5.9955 2.00000 130 -5.9843 2.00000 131 -5.9589 2.00000 132 -5.9519 2.00000 133 -5.3960 2.00000 134 -5.3436 2.00000 135 -5.2473 2.00000 136 -5.2036 2.00000 137 -4.9828 2.00000 138 -4.9540 2.00000 139 -4.8258 2.00000 140 -4.7608 2.00000 141 -4.4768 2.00000 142 -4.4540 2.00000 143 -4.3145 2.00000 144 -4.2730 2.00000 145 -4.2188 2.00000 146 -4.1863 2.00000 147 -3.8918 2.00000 148 -3.8894 2.00000 149 -3.7236 2.00000 150 -3.7166 2.00000 151 -3.6513 2.00000 152 -3.6456 2.00000 153 -3.4297 2.00000 154 -3.3843 2.00000 155 -2.4028 2.00000 156 -2.3710 2.00000 157 -2.1505 2.00000 158 -2.1036 2.00000 159 -1.8779 1.98666 160 -1.8622 1.95766 161 -1.4147 0.00000 162 -0.6682 0.00000 163 0.0434 0.00000 164 0.2341 0.00000 165 0.4745 0.00000 166 0.9465 0.00000 167 1.2005 0.00000 168 1.5222 0.00000 169 1.6384 0.00000 170 1.8207 0.00000 171 2.1421 0.00000 172 2.3131 0.00000 173 2.4075 0.00000 174 2.4988 0.00000 175 2.6242 0.00000 176 2.7106 0.00000 177 2.7872 0.00000 178 2.9013 0.00000 179 3.0857 0.00000 180 3.1257 0.00000 181 3.2263 0.00000 182 3.2597 0.00000 183 3.3138 0.00000 184 3.3162 0.00000 185 3.3426 0.00000 186 3.4083 0.00000 187 3.4673 0.00000 188 3.6511 0.00000 189 3.7625 0.00000 190 3.8143 0.00000 191 3.8502 0.00000 192 3.9455 0.00000 193 4.0569 0.00000 194 4.1288 0.00000 195 4.1302 0.00000 196 4.3634 0.00000 197 4.4542 0.00000 198 4.5029 0.00000 199 4.5464 0.00000 200 4.6425 0.00000 201 4.6854 0.00000 202 4.7358 0.00000 203 4.8235 0.00000 204 4.8680 0.00000 205 4.8742 0.00000 206 5.0107 0.00000 207 5.0513 0.00000 208 5.1582 0.00000 209 5.1636 0.00000 210 5.3194 0.00000 211 5.3995 0.00000 212 5.4194 0.00000 213 5.4679 0.00000 214 5.5035 0.00000 215 5.5750 0.00000 216 5.5784 0.00000 217 5.6667 0.00000 218 5.8032 0.00000 219 5.8121 0.00000 220 5.8923 0.00000 221 5.9104 0.00000 222 5.9143 0.00000 223 5.9916 0.00000 224 6.0790 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3767 2.00000 2 -28.3767 2.00000 3 -26.4070 2.00000 4 -26.4070 2.00000 5 -25.6448 2.00000 6 -25.6448 2.00000 7 -25.4449 2.00000 8 -25.4449 2.00000 9 -25.1542 2.00000 10 -25.1542 2.00000 11 -25.0037 2.00000 12 -25.0037 2.00000 13 -24.5208 2.00000 14 -24.5208 2.00000 15 -24.3794 2.00000 16 -24.3787 2.00000 17 -24.2197 2.00000 18 -24.2197 2.00000 19 -24.1968 2.00000 20 -24.1968 2.00000 21 -23.9446 2.00000 22 -23.9446 2.00000 23 -23.3120 2.00000 24 -23.3120 2.00000 25 -23.1231 2.00000 26 -23.1231 2.00000 27 -22.1506 2.00000 28 -22.1506 2.00000 29 -21.7777 2.00000 30 -21.7776 2.00000 31 -21.5086 2.00000 32 -21.5085 2.00000 33 -21.1743 2.00000 34 -21.1742 2.00000 35 -20.2758 2.00000 36 -20.2748 2.00000 37 -20.2239 2.00000 38 -20.2231 2.00000 39 -20.0341 2.00000 40 -20.0339 2.00000 41 -14.5507 2.00000 42 -14.5507 2.00000 43 -14.2752 2.00000 44 -14.2752 2.00000 45 -13.4711 2.00000 46 -13.4711 2.00000 47 -13.3732 2.00000 48 -13.3732 2.00000 49 -13.0537 2.00000 50 -13.0537 2.00000 51 -12.7925 2.00000 52 -12.7925 2.00000 53 -12.6586 2.00000 54 -12.6586 2.00000 55 -11.7555 2.00000 56 -11.7555 2.00000 57 -11.5407 2.00000 58 -11.5407 2.00000 59 -11.3689 2.00000 60 -11.3689 2.00000 61 -11.2417 2.00000 62 -11.2417 2.00000 63 -10.9873 2.00000 64 -10.9873 2.00000 65 -10.7511 2.00000 66 -10.7508 2.00000 67 -10.6566 2.00000 68 -10.6565 2.00000 69 -10.5775 2.00000 70 -10.5775 2.00000 71 -10.1703 2.00000 72 -10.1703 2.00000 73 -9.9670 2.00000 74 -9.9669 2.00000 75 -9.9224 2.00000 76 -9.9224 2.00000 77 -9.7299 2.00000 78 -9.7299 2.00000 79 -9.6413 2.00000 80 -9.6413 2.00000 81 -9.6343 2.00000 82 -9.6342 2.00000 83 -9.4748 2.00000 84 -9.4748 2.00000 85 -8.9417 2.00000 86 -8.9416 2.00000 87 -8.5798 2.00000 88 -8.5798 2.00000 89 -8.4568 2.00000 90 -8.4568 2.00000 91 -8.3489 2.00000 92 -8.3488 2.00000 93 -8.3112 2.00000 94 -8.3112 2.00000 95 -8.0984 2.00000 96 -8.0983 2.00000 97 -8.0058 2.00000 98 -8.0057 2.00000 99 -7.9074 2.00000 100 -7.9074 2.00000 101 -7.8585 2.00000 102 -7.8585 2.00000 103 -7.7238 2.00000 104 -7.7238 2.00000 105 -7.6726 2.00000 106 -7.6726 2.00000 107 -7.6051 2.00000 108 -7.6050 2.00000 109 -7.5616 2.00000 110 -7.5616 2.00000 111 -7.5036 2.00000 112 -7.5032 2.00000 113 -7.3646 2.00000 114 -7.3646 2.00000 115 -7.0643 2.00000 116 -7.0641 2.00000 117 -6.8195 2.00000 118 -6.8194 2.00000 119 -6.6985 2.00000 120 -6.6985 2.00000 121 -6.6019 2.00000 122 -6.6015 2.00000 123 -6.4094 2.00000 124 -6.4092 2.00000 125 -6.1351 2.00000 126 -6.1351 2.00000 127 -6.0889 2.00000 128 -6.0889 2.00000 129 -6.0004 2.00000 130 -6.0004 2.00000 131 -5.8904 2.00000 132 -5.8904 2.00000 133 -5.3131 2.00000 134 -5.3131 2.00000 135 -5.2406 2.00000 136 -5.2406 2.00000 137 -4.9811 2.00000 138 -4.9811 2.00000 139 -4.7581 2.00000 140 -4.7580 2.00000 141 -4.4532 2.00000 142 -4.4531 2.00000 143 -4.3079 2.00000 144 -4.3078 2.00000 145 -4.2104 2.00000 146 -4.2103 2.00000 147 -3.8845 2.00000 148 -3.8839 2.00000 149 -3.7099 2.00000 150 -3.7093 2.00000 151 -3.6688 2.00000 152 -3.6685 2.00000 153 -3.4109 2.00000 154 -3.4108 2.00000 155 -2.3903 2.00000 156 -2.3897 2.00000 157 -2.1302 2.00000 158 -2.1295 2.00000 159 -1.8679 1.97162 160 -1.8669 1.96943 161 -1.3573 0.00000 162 -1.3573 0.00000 163 0.3025 0.00000 164 0.3025 0.00000 165 1.1000 0.00000 166 1.1000 0.00000 167 1.1863 0.00000 168 1.1863 0.00000 169 1.6975 0.00000 170 1.6975 0.00000 171 2.0111 0.00000 172 2.0111 0.00000 173 2.4539 0.00000 174 2.4539 0.00000 175 2.7062 0.00000 176 2.7062 0.00000 177 2.9250 0.00000 178 2.9250 0.00000 179 3.0885 0.00000 180 3.0885 0.00000 181 3.1804 0.00000 182 3.1804 0.00000 183 3.2620 0.00000 184 3.2620 0.00000 185 3.3531 0.00000 186 3.3531 0.00000 187 3.5936 0.00000 188 3.5936 0.00000 189 3.6841 0.00000 190 3.6842 0.00000 191 3.9586 0.00000 192 3.9586 0.00000 193 4.2164 0.00000 194 4.2165 0.00000 195 4.2852 0.00000 196 4.2853 0.00000 197 4.4311 0.00000 198 4.4311 0.00000 199 4.4988 0.00000 200 4.4988 0.00000 201 4.7119 0.00000 202 4.7120 0.00000 203 4.8188 0.00000 204 4.8189 0.00000 205 4.9546 0.00000 206 4.9546 0.00000 207 5.0568 0.00000 208 5.0568 0.00000 209 5.0974 0.00000 210 5.0974 0.00000 211 5.3336 0.00000 212 5.3337 0.00000 213 5.4461 0.00000 214 5.4462 0.00000 215 5.6107 0.00000 216 5.6108 0.00000 217 5.7064 0.00000 218 5.7064 0.00000 219 5.7291 0.00000 220 5.7292 0.00000 221 5.8617 0.00000 222 5.8617 0.00000 223 5.9083 0.00000 224 5.9084 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3752 2.00000 2 -28.3736 2.00000 3 -26.4071 2.00000 4 -26.4065 2.00000 5 -25.6525 2.00000 6 -25.6320 2.00000 7 -25.4555 2.00000 8 -25.4459 2.00000 9 -25.1581 2.00000 10 -25.1380 2.00000 11 -25.0546 2.00000 12 -24.9796 2.00000 13 -24.5902 2.00000 14 -24.5804 2.00000 15 -24.3787 2.00000 16 -24.3778 2.00000 17 -24.2722 2.00000 18 -24.2652 2.00000 19 -24.0902 2.00000 20 -24.0598 2.00000 21 -23.9591 2.00000 22 -23.9073 2.00000 23 -23.3163 2.00000 24 -23.3128 2.00000 25 -23.1264 2.00000 26 -23.1164 2.00000 27 -22.1481 2.00000 28 -22.1473 2.00000 29 -21.8110 2.00000 30 -21.8020 2.00000 31 -21.5004 2.00000 32 -21.4637 2.00000 33 -21.1984 2.00000 34 -21.1406 2.00000 35 -20.2811 2.00000 36 -20.2709 2.00000 37 -20.2438 2.00000 38 -20.2302 2.00000 39 -20.0468 2.00000 40 -20.0044 2.00000 41 -14.6380 2.00000 42 -14.6080 2.00000 43 -14.2813 2.00000 44 -14.2694 2.00000 45 -13.6225 2.00000 46 -13.5102 2.00000 47 -13.3436 2.00000 48 -13.3222 2.00000 49 -13.0948 2.00000 50 -13.0854 2.00000 51 -12.9218 2.00000 52 -12.8667 2.00000 53 -12.5987 2.00000 54 -12.4299 2.00000 55 -11.7672 2.00000 56 -11.6493 2.00000 57 -11.5545 2.00000 58 -11.5359 2.00000 59 -11.3455 2.00000 60 -11.2450 2.00000 61 -11.1857 2.00000 62 -11.0590 2.00000 63 -10.9920 2.00000 64 -10.9520 2.00000 65 -10.7818 2.00000 66 -10.7353 2.00000 67 -10.7350 2.00000 68 -10.6504 2.00000 69 -10.5282 2.00000 70 -10.4811 2.00000 71 -10.1345 2.00000 72 -10.0786 2.00000 73 -9.9965 2.00000 74 -9.9805 2.00000 75 -9.9415 2.00000 76 -9.9057 2.00000 77 -9.8699 2.00000 78 -9.8002 2.00000 79 -9.6874 2.00000 80 -9.6278 2.00000 81 -9.5995 2.00000 82 -9.5574 2.00000 83 -9.4437 2.00000 84 -9.4150 2.00000 85 -9.0159 2.00000 86 -8.9868 2.00000 87 -8.6869 2.00000 88 -8.5860 2.00000 89 -8.4854 2.00000 90 -8.4854 2.00000 91 -8.4235 2.00000 92 -8.3394 2.00000 93 -8.2260 2.00000 94 -8.1783 2.00000 95 -8.1455 2.00000 96 -8.0434 2.00000 97 -8.0226 2.00000 98 -8.0022 2.00000 99 -7.9832 2.00000 100 -7.9799 2.00000 101 -7.8800 2.00000 102 -7.8481 2.00000 103 -7.7598 2.00000 104 -7.7394 2.00000 105 -7.7166 2.00000 106 -7.6760 2.00000 107 -7.6167 2.00000 108 -7.5650 2.00000 109 -7.5384 2.00000 110 -7.5134 2.00000 111 -7.5029 2.00000 112 -7.4667 2.00000 113 -7.4162 2.00000 114 -7.3396 2.00000 115 -7.1251 2.00000 116 -7.0211 2.00000 117 -6.8877 2.00000 118 -6.7467 2.00000 119 -6.6963 2.00000 120 -6.6838 2.00000 121 -6.6199 2.00000 122 -6.5505 2.00000 123 -6.4261 2.00000 124 -6.2595 2.00000 125 -6.2225 2.00000 126 -6.2139 2.00000 127 -6.1756 2.00000 128 -6.1349 2.00000 129 -5.9964 2.00000 130 -5.9933 2.00000 131 -5.9582 2.00000 132 -5.9402 2.00000 133 -5.4252 2.00000 134 -5.3072 2.00000 135 -5.2360 2.00000 136 -5.1821 2.00000 137 -4.9608 2.00000 138 -4.9584 2.00000 139 -4.8303 2.00000 140 -4.7906 2.00000 141 -4.4990 2.00000 142 -4.4146 2.00000 143 -4.3386 2.00000 144 -4.2810 2.00000 145 -4.2086 2.00000 146 -4.1789 2.00000 147 -3.8967 2.00000 148 -3.8789 2.00000 149 -3.7519 2.00000 150 -3.6887 2.00000 151 -3.6723 2.00000 152 -3.6527 2.00000 153 -3.4122 2.00000 154 -3.3861 2.00000 155 -2.4189 2.00000 156 -2.3649 2.00000 157 -2.1551 2.00000 158 -2.0930 2.00000 159 -1.8713 1.97795 160 -1.8644 1.96376 161 -1.1172 0.00000 162 -1.0376 0.00000 163 -0.0824 0.00000 164 0.0641 0.00000 165 0.7852 0.00000 166 0.9954 0.00000 167 1.3871 0.00000 168 1.5739 0.00000 169 1.8281 0.00000 170 1.8915 0.00000 171 2.0334 0.00000 172 2.0832 0.00000 173 2.5126 0.00000 174 2.5267 0.00000 175 2.6039 0.00000 176 2.7473 0.00000 177 2.8068 0.00000 178 2.8206 0.00000 179 3.0054 0.00000 180 3.0449 0.00000 181 3.1831 0.00000 182 3.2091 0.00000 183 3.2545 0.00000 184 3.3074 0.00000 185 3.3564 0.00000 186 3.3623 0.00000 187 3.5971 0.00000 188 3.6101 0.00000 189 3.6888 0.00000 190 3.7160 0.00000 191 3.8221 0.00000 192 3.8222 0.00000 193 4.0858 0.00000 194 4.1708 0.00000 195 4.2913 0.00000 196 4.2974 0.00000 197 4.4071 0.00000 198 4.4702 0.00000 199 4.5635 0.00000 200 4.6081 0.00000 201 4.6902 0.00000 202 4.8265 0.00000 203 4.8458 0.00000 204 4.9354 0.00000 205 4.9662 0.00000 206 4.9761 0.00000 207 5.0245 0.00000 208 5.1557 0.00000 209 5.2384 0.00000 210 5.2917 0.00000 211 5.4027 0.00000 212 5.4033 0.00000 213 5.4800 0.00000 214 5.5071 0.00000 215 5.5671 0.00000 216 5.6222 0.00000 217 5.6746 0.00000 218 5.6797 0.00000 219 5.7672 0.00000 220 5.8294 0.00000 221 5.8462 0.00000 222 5.9041 0.00000 223 5.9739 0.00000 224 5.9766 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.682 30.958 -0.003 0.011 -0.006 -0.006 0.024 -0.013 -0.001 -0.003 6.916 -0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 -0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.006 -0.000 0.001 6.916 -0.001 0.002 10.348 -0.002 -0.006 10.350 -0.000 -0.001 14.569 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.570 0.003 -0.004 -0.013 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.001 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.008 -0.042 0.022 -0.002 0.005 -0.004 0.007 0.015 -0.010 -0.019 0.022 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.007 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.000 -0.014 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.002 0.002 0.002 0.017 -0.008 0.022 -0.002 0.004 -0.011 0.118 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.019 0.001 -0.000 0.017 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.008 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289248 Edisp (eV): -5.27120 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78925.67162 79156.47903-85709.47787 -331.44599 489.22475 157.57988 Hartree 83706.03194 83979.15810-78037.13447 -138.82966 230.82229 119.43499 E(xc) -1470.18526 -1470.22624 -1473.31456 -0.92875 1.38487 0.28553 Local ************************159390.58749 424.24400 -659.28518 -277.36367 n-local -843.61052 -836.73468 -854.04332 -2.73504 1.65124 0.69634 augment 206.39390 210.12395 219.41855 2.97329 -4.02543 0.14778 Kinetic 6058.00847 6097.63593 6254.35153 46.69514 -59.64154 -0.83631 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72680 -6.68167 -5.85964 0.03628 0.11723 -0.04798 ------------------------------------------------------------------------------------- Total 2.91819 -2.05362 -2.73364 0.00928 0.24822 -0.10343 in kB 2.51899 -1.77269 -2.35968 0.00801 0.21427 -0.08928 external pressure = -0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.328E+01 0.150E+00 0.147E+03 -.255E+01 0.157E+00 -.149E+03 -.789E+00 -.322E+00 0.143E+01 0.234E-03 -.860E-03 0.364E-02 0.328E+01 0.148E+00 0.147E+03 -.255E+01 0.157E+00 -.149E+03 -.789E+00 -.322E+00 0.143E+01 -.164E-03 0.126E-02 0.372E-02 0.139E+01 -.225E+01 -.278E+03 -.170E+01 0.168E+01 0.277E+03 0.315E+00 0.619E+00 0.123E+01 -.234E-04 0.183E-04 -.666E-03 0.139E+01 -.225E+01 -.278E+03 -.170E+01 0.168E+01 0.277E+03 0.315E+00 0.619E+00 0.123E+01 -.257E-04 0.607E-04 -.650E-03 -.729E+01 -.996E+01 -.290E+03 0.584E+01 0.116E+02 0.285E+03 0.144E+01 -.155E+01 0.551E+01 -.227E-04 0.160E-03 0.961E-02 0.424E+01 0.301E+01 0.994E+03 -.584E+01 -.574E+01 -.100E+04 0.151E+01 0.273E+01 0.616E+01 -.174E-03 0.132E-02 0.149E-01 -.729E+01 -.996E+01 -.290E+03 0.584E+01 0.116E+02 0.285E+03 0.144E+01 -.155E+01 0.551E+01 0.320E-04 0.516E-03 0.998E-02 0.424E+01 0.302E+01 0.994E+03 -.584E+01 -.574E+01 -.100E+04 0.151E+01 0.273E+01 0.616E+01 0.235E-03 0.427E-03 -.494E-03 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.181E+03 -.352E+02 0.208E+02 0.954E+01 0.203E-02 0.318E-02 0.106E-01 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.275E+02 0.166E+02 0.112E-02 -.114E-01 0.119E-03 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.181E+03 -.352E+02 0.208E+02 0.954E+01 0.206E-02 0.305E-02 0.101E-01 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.275E+02 0.166E+02 -.669E-02 0.189E-02 0.105E-02 -.317E+02 -.974E+02 -.840E+03 0.355E+02 0.110E+03 0.872E+03 -.383E+01 -.123E+02 -.316E+02 0.324E-02 0.153E-02 0.955E-02 -.832E+01 0.229E+03 0.126E+04 0.980E+01 -.270E+03 -.130E+04 -.144E+01 0.410E+02 0.347E+02 0.139E-02 -.121E-01 0.195E-02 -.317E+02 -.974E+02 -.840E+03 0.355E+02 0.110E+03 0.872E+03 -.383E+01 -.123E+02 -.316E+02 0.325E-02 0.173E-02 0.963E-02 -.832E+01 0.229E+03 0.126E+04 0.980E+01 -.270E+03 -.130E+04 -.144E+01 0.410E+02 0.347E+02 0.877E-03 0.234E-02 0.550E-02 0.875E+01 -.189E+03 0.662E+02 -.112E+02 0.227E+03 -.998E+02 0.247E+01 -.378E+02 0.336E+02 -.168E-03 0.317E-02 0.176E-01 0.580E+02 0.103E+03 0.489E+03 -.633E+02 -.117E+03 -.459E+03 0.527E+01 0.134E+02 -.297E+02 -.216E-02 -.392E-02 0.195E-01 0.875E+01 -.189E+03 0.662E+02 -.112E+02 0.227E+03 -.998E+02 0.247E+01 -.378E+02 0.336E+02 -.217E-04 0.416E-02 0.177E-01 0.580E+02 0.103E+03 0.489E+03 -.633E+02 -.117E+03 -.459E+03 0.527E+01 0.134E+02 -.297E+02 0.207E-03 0.347E-02 0.377E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.536E+01 0.188E-02 0.308E-02 0.134E-01 -.239E+03 -.989E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.191E+02 0.738E+01 0.514E-02 0.447E-02 0.528E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.536E+01 0.196E-02 0.314E-02 0.140E-01 -.239E+03 -.989E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.191E+02 0.738E+01 -.391E-02 -.414E-02 0.214E-02 -.141E+02 -.234E+02 0.219E+03 0.438E+01 0.247E+02 -.257E+03 0.972E+01 -.141E+01 0.385E+02 -.208E-02 -.432E-02 0.170E-01 0.190E+02 0.361E+02 0.589E+03 -.107E+02 -.470E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 0.375E-02 -.659E-02 0.486E-02 -.141E+02 -.234E+02 0.219E+03 0.438E+01 0.247E+02 -.257E+03 0.972E+01 -.141E+01 0.385E+02 -.163E-02 -.227E-02 0.159E-01 0.190E+02 0.361E+02 0.589E+03 -.107E+02 -.470E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 -.182E-02 0.439E-02 0.667E-02 -.357E+02 0.301E+02 0.735E+02 0.734E+02 -.378E+02 -.547E+02 -.377E+02 0.774E+01 -.188E+02 -.718E-02 0.101E-01 0.599E-02 0.512E+02 -.567E+02 0.765E+03 -.758E+02 0.665E+02 -.756E+03 0.247E+02 -.978E+01 -.852E+01 0.454E-03 0.171E-02 0.114E-01 -.357E+02 0.301E+02 0.735E+02 0.734E+02 -.378E+02 -.547E+02 -.377E+02 0.774E+01 -.188E+02 -.667E-02 0.799E-02 0.684E-02 0.512E+02 -.567E+02 0.765E+03 -.758E+02 0.665E+02 -.756E+03 0.247E+02 -.978E+01 -.852E+01 -.406E-02 -.128E-01 0.123E-01 0.518E+02 -.274E+02 0.180E+03 -.729E+02 0.404E+02 -.151E+03 0.212E+02 -.131E+02 -.291E+02 0.205E-04 -.489E-02 0.123E-01 -.566E+02 -.865E+01 0.509E+03 0.419E+02 -.575E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 0.374E-02 0.104E-04 0.118E-01 0.518E+02 -.274E+02 0.180E+03 -.729E+02 0.404E+02 -.151E+03 0.212E+02 -.131E+02 -.291E+02 -.469E-04 -.320E-02 0.176E-01 -.566E+02 -.865E+01 0.509E+03 0.419E+02 -.575E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 0.101E-04 0.552E-03 0.554E-02 0.814E+01 0.155E+00 -.747E+03 -.257E+02 0.599E+00 0.774E+03 0.176E+02 -.726E+00 -.269E+02 0.731E-02 -.934E-03 0.274E-02 0.159E+02 0.608E+01 -.108E+04 -.331E+02 0.126E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 -.304E-03 -.512E-02 -.211E-02 0.814E+01 0.155E+00 -.747E+03 -.257E+02 0.599E+00 0.774E+03 0.176E+02 -.726E+00 -.269E+02 0.731E-02 -.784E-03 0.265E-02 0.159E+02 0.608E+01 -.108E+04 -.331E+02 0.126E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 -.294E-03 -.506E-02 -.204E-02 0.355E+01 0.692E+00 -.802E+03 0.110E+02 0.168E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 0.326E-02 0.273E-02 0.183E-02 -.316E+02 0.179E+02 -.106E+04 0.673E+02 -.998E+01 0.108E+04 -.358E+02 -.798E+01 -.129E+02 -.626E-02 0.761E-02 -.599E-02 0.355E+01 0.692E+00 -.802E+03 0.110E+02 0.168E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 0.327E-02 0.259E-02 0.192E-02 -.316E+02 0.179E+02 -.106E+04 0.673E+02 -.998E+01 0.108E+04 -.358E+02 -.798E+01 -.129E+02 -.627E-02 0.757E-02 -.606E-02 -.225E+02 -.439E+02 -.109E+04 0.426E+02 0.549E+02 0.106E+04 -.201E+02 -.110E+02 0.355E+02 0.955E-03 -.122E-03 -.108E-01 0.520E+01 -.851E+01 -.417E+03 -.364E+01 0.204E+02 0.442E+03 -.147E+01 -.119E+02 -.257E+02 0.106E-03 0.170E-03 0.846E-02 -.225E+02 -.439E+02 -.109E+04 0.426E+02 0.549E+02 0.106E+04 -.201E+02 -.110E+02 0.355E+02 0.957E-03 -.156E-03 -.108E-01 0.520E+01 -.851E+01 -.417E+03 -.364E+01 0.204E+02 0.442E+03 -.147E+01 -.119E+02 -.257E+02 0.138E-03 -.935E-04 0.812E-02 0.135E+02 -.434E+02 -.318E+02 -.157E+02 0.489E+02 0.376E+02 0.225E+01 -.543E+01 -.582E+01 0.630E-04 -.205E-03 0.227E-02 0.265E+01 0.155E+02 0.175E+03 -.871E+00 -.185E+02 -.180E+03 -.176E+01 0.302E+01 0.484E+01 0.826E-03 -.113E-02 0.878E-03 0.135E+02 -.434E+02 -.318E+02 -.157E+02 0.489E+02 0.376E+02 0.225E+01 -.543E+01 -.582E+01 0.914E-04 -.720E-04 0.208E-02 0.265E+01 0.155E+02 0.175E+03 -.871E+00 -.185E+02 -.180E+03 -.176E+01 0.302E+01 0.484E+01 -.132E-02 0.176E-02 0.239E-02 -.456E+02 0.346E+02 -.127E+01 0.513E+02 -.395E+02 0.448E+01 -.568E+01 0.498E+01 -.321E+01 -.119E-03 -.124E-03 0.222E-02 0.391E+02 -.220E+02 0.129E+03 -.443E+02 0.270E+02 -.131E+03 0.513E+01 -.499E+01 0.187E+01 0.393E-03 -.112E-02 0.226E-02 -.456E+02 0.346E+02 -.127E+01 0.513E+02 -.395E+02 0.448E+01 -.568E+01 0.498E+01 -.321E+01 -.398E-04 0.202E-03 0.214E-02 0.391E+02 -.220E+02 0.129E+03 -.443E+02 0.270E+02 -.131E+03 0.513E+01 -.499E+01 0.187E+01 -.288E-03 0.106E-02 0.100E-02 0.517E+02 0.531E+02 0.514E+02 -.575E+02 -.587E+02 -.541E+02 0.569E+01 0.555E+01 0.266E+01 -.172E-03 0.756E-03 0.208E-02 -.364E+02 -.221E+02 0.114E+03 0.426E+02 0.257E+02 -.114E+03 -.625E+01 -.362E+01 -.586E+00 0.715E-03 0.996E-03 0.105E-02 0.517E+02 0.531E+02 0.514E+02 -.575E+02 -.587E+02 -.541E+02 0.569E+01 0.555E+01 0.266E+01 -.861E-04 0.301E-03 0.214E-02 -.364E+02 -.221E+02 0.114E+03 0.426E+02 0.257E+02 -.114E+03 -.625E+01 -.362E+01 -.586E+00 -.505E-03 -.102E-02 0.230E-02 0.338E+02 -.598E+02 0.225E+02 -.373E+02 0.671E+02 -.232E+02 0.348E+01 -.731E+01 0.697E+00 0.616E-04 -.427E-03 0.180E-02 -.107E+02 0.254E+02 0.191E+03 0.115E+02 -.311E+02 -.196E+03 -.782E+00 0.577E+01 0.456E+01 0.487E-03 0.214E-02 0.132E-02 0.338E+02 -.598E+02 0.225E+02 -.373E+02 0.671E+02 -.232E+02 0.348E+01 -.731E+01 0.697E+00 0.137E-03 -.690E-03 0.219E-02 -.107E+02 0.254E+02 0.191E+03 0.115E+02 -.311E+02 -.196E+03 -.782E+00 0.577E+01 0.456E+01 -.721E-03 -.176E-02 0.106E-02 -.679E+02 -.119E+02 0.670E+02 0.754E+02 0.123E+02 -.694E+02 -.750E+01 -.401E+00 0.241E+01 0.690E-04 -.382E-03 0.160E-02 -.204E+01 -.220E+01 0.159E+03 -.858E+00 0.267E+01 -.163E+03 0.297E+01 -.459E+00 0.448E+01 0.134E-02 -.108E-03 0.275E-02 -.679E+02 -.119E+02 0.670E+02 0.754E+02 0.123E+02 -.694E+02 -.750E+01 -.401E+00 0.241E+01 0.281E-03 0.258E-04 0.262E-02 -.204E+01 -.220E+01 0.159E+03 -.858E+00 0.267E+01 -.163E+03 0.297E+01 -.459E+00 0.448E+01 -.598E-03 -.497E-04 0.443E-03 0.297E+02 0.303E+02 0.831E+02 -.320E+02 -.345E+02 -.871E+02 0.227E+01 0.417E+01 0.397E+01 0.141E-03 -.252E-03 0.132E-02 -.607E+02 -.371E+02 0.110E+03 0.674E+02 0.412E+02 -.111E+03 -.677E+01 -.414E+01 0.137E+01 -.847E-04 0.613E-04 0.202E-02 0.297E+02 0.303E+02 0.831E+02 -.320E+02 -.345E+02 -.871E+02 0.227E+01 0.417E+01 0.397E+01 -.637E-05 -.327E-03 0.283E-02 -.607E+02 -.371E+02 0.110E+03 0.674E+02 0.412E+02 -.111E+03 -.677E+01 -.414E+01 0.137E+01 -.185E-03 -.330E-03 0.130E-02 0.440E+01 -.174E+02 -.447E+02 -.567E+01 0.215E+02 0.395E+02 0.127E+01 -.404E+01 0.528E+01 0.197E-03 -.813E-05 0.104E-02 0.153E+02 0.664E+02 -.153E+03 -.159E+02 -.738E+02 0.151E+03 0.624E+00 0.745E+01 0.200E+01 0.692E-04 -.105E-03 -.483E-03 0.440E+01 -.174E+02 -.447E+02 -.567E+01 0.215E+02 0.395E+02 0.127E+01 -.404E+01 0.528E+01 0.199E-03 0.188E-04 0.997E-03 0.153E+02 0.664E+02 -.153E+03 -.159E+02 -.738E+02 0.151E+03 0.624E+00 0.745E+01 0.200E+01 0.701E-04 -.106E-03 -.466E-03 -.498E+02 0.136E+02 -.991E+02 0.559E+02 -.174E+02 0.975E+02 -.615E+01 0.380E+01 0.156E+01 0.441E-05 0.157E-03 0.766E-03 -.475E+02 -.162E+02 -.141E+03 0.532E+02 0.183E+02 0.137E+03 -.576E+01 -.217E+01 0.361E+01 0.148E-03 -.707E-04 -.392E-03 -.498E+02 0.136E+02 -.991E+02 0.559E+02 -.174E+02 0.975E+02 -.615E+01 0.380E+01 0.156E+01 0.810E-05 0.190E-03 0.755E-03 -.475E+02 -.162E+02 -.141E+03 0.532E+02 0.183E+02 0.137E+03 -.576E+01 -.217E+01 0.361E+01 0.149E-03 -.584E-04 -.377E-03 0.418E+02 0.183E+02 -.110E+03 -.474E+02 -.223E+02 0.109E+03 0.557E+01 0.398E+01 0.149E+01 -.197E-03 0.194E-04 0.565E-03 0.727E+02 -.293E+02 -.200E+03 -.803E+02 0.324E+02 0.202E+03 0.754E+01 -.315E+01 -.172E+01 0.284E-03 0.253E-03 -.153E-02 0.418E+02 0.183E+02 -.110E+03 -.474E+02 -.223E+02 0.109E+03 0.557E+01 0.398E+01 0.149E+01 -.196E-03 -.111E-04 0.573E-03 0.727E+02 -.293E+02 -.200E+03 -.803E+02 0.324E+02 0.202E+03 0.754E+01 -.315E+01 -.172E+01 0.284E-03 0.247E-03 -.154E-02 -.362E+01 -.166E+02 -.506E+02 0.468E+01 0.206E+02 0.453E+02 -.109E+01 -.402E+01 0.535E+01 0.321E-04 -.728E-05 0.123E-02 0.234E+01 0.513E+02 -.132E+03 -.373E+01 -.575E+02 0.128E+03 0.135E+01 0.612E+01 0.378E+01 -.161E-03 -.138E-03 -.976E-03 -.362E+01 -.166E+02 -.506E+02 0.468E+01 0.206E+02 0.453E+02 -.109E+01 -.402E+01 0.535E+01 0.364E-04 -.349E-04 0.127E-02 0.234E+01 0.513E+02 -.132E+03 -.373E+01 -.575E+02 0.128E+03 0.135E+01 0.612E+01 0.378E+01 -.160E-03 -.137E-03 -.993E-03 0.666E+02 -.426E+02 -.218E+03 -.733E+02 0.468E+02 0.222E+03 0.664E+01 -.411E+01 -.323E+01 -.160E-03 -.381E-04 -.205E-02 0.381E+02 0.552E+01 -.582E+01 -.447E+02 -.658E+01 0.158E+01 0.662E+01 0.106E+01 0.421E+01 -.104E-03 -.157E-05 0.165E-02 0.666E+02 -.426E+02 -.218E+03 -.733E+02 0.468E+02 0.222E+03 0.664E+01 -.411E+01 -.323E+01 -.160E-03 -.404E-04 -.205E-02 0.381E+02 0.552E+01 -.582E+01 -.447E+02 -.658E+01 0.158E+01 0.662E+01 0.106E+01 0.421E+01 -.917E-04 -.571E-04 0.157E-02 -.288E+02 0.524E+02 -.240E+03 0.316E+02 -.580E+02 0.246E+03 -.285E+01 0.574E+01 -.541E+01 0.123E-03 -.675E-04 -.224E-02 -.312E+02 0.219E+02 -.902E+01 0.373E+02 -.245E+02 0.526E+01 -.615E+01 0.262E+01 0.380E+01 -.754E-05 -.324E-04 0.164E-02 -.288E+02 0.524E+02 -.240E+03 0.316E+02 -.580E+02 0.246E+03 -.285E+01 0.574E+01 -.541E+01 0.122E-03 -.647E-04 -.224E-02 -.312E+02 0.219E+02 -.902E+01 0.373E+02 -.245E+02 0.526E+01 -.615E+01 0.262E+01 0.380E+01 -.776E-05 0.119E-04 0.173E-02 ----------------------------------------------------------------------------------------------- 0.222E+02 0.520E+02 0.113E+03 -.199E-12 -.608E-12 0.194E-12 -.222E+02 -.520E+02 -.113E+03 0.595E-02 0.483E-02 0.341E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17060 -0.09930 15.12432 -0.042240 -0.010285 0.008757 3.43463 4.85100 15.12432 -0.042240 -0.010285 0.008757 6.94569 9.11712 21.18892 -0.001635 0.029896 0.022505 3.34046 4.16682 21.18892 -0.001635 0.029896 0.022505 3.18287 8.16888 18.92652 0.006162 0.064030 0.015855 3.82764 1.58663 12.61416 -0.091425 0.009975 -0.053166 6.78810 3.21858 18.92652 0.006162 0.064030 0.015855 0.22241 6.53692 12.61416 -0.091425 0.009975 -0.053166 0.83073 2.42771 18.73188 0.015109 -0.030920 -0.000966 6.35370 7.51167 12.35071 0.027291 0.002595 0.006735 4.43597 7.37800 18.73188 0.015109 -0.030920 -0.000966 2.74846 2.56137 12.35071 0.027291 0.002595 0.006735 3.26844 8.79782 20.34988 -0.006491 -0.019329 -0.013864 3.86833 0.46676 11.70756 0.031821 0.001648 -0.018181 6.87367 3.84752 20.34988 -0.006491 -0.019329 -0.013864 0.26310 5.41706 11.70756 0.031821 0.001648 -0.018181 3.04942 9.24022 17.96709 0.019069 -0.006688 0.005819 3.59601 1.02048 14.06553 0.011023 -0.014167 0.068966 6.65465 4.28992 17.96709 0.019069 -0.006688 0.005819 -0.00923 5.97078 14.06553 0.011023 -0.014167 0.068966 2.03269 7.23159 18.94145 -0.009805 -0.041541 -0.019555 5.15009 2.32046 12.69715 0.015985 -0.006172 0.007725 5.63792 2.28130 18.94145 -0.009805 -0.041541 -0.019555 1.54486 7.27076 12.69715 0.015985 -0.006172 0.007725 1.23389 0.72605 16.45596 0.000947 -0.026133 0.013327 5.39068 8.86885 14.27548 -0.001851 -0.030794 -0.047024 4.83913 5.67635 16.45596 0.000947 -0.026133 0.013327 1.78545 3.91856 14.27548 -0.001851 -0.030794 -0.047024 1.98120 5.09167 16.74745 0.040408 0.057062 0.056929 4.86239 4.70426 13.77780 0.056033 0.032905 0.013884 5.58643 0.14137 16.74745 0.040408 0.057062 0.056929 1.25715 9.65455 13.77780 0.056033 0.032905 0.013884 0.51940 7.78813 15.85501 0.071686 -0.001133 -0.024877 6.63165 1.92917 14.70393 -0.019113 0.014790 -0.070227 4.12463 2.83783 15.85501 0.071686 -0.001133 -0.024877 3.02642 6.87946 14.70393 -0.019113 0.014790 -0.070227 1.21624 0.63460 20.58790 0.013662 0.009441 0.007532 1.30975 7.92228 21.92622 0.031624 -0.016179 -0.042166 4.82148 5.58489 20.58790 0.013662 0.009441 0.007532 4.91499 2.97198 21.92622 0.031624 -0.016179 -0.042166 1.73685 5.41801 20.77528 0.039870 0.053528 0.015074 1.98302 2.78508 22.07021 0.032875 -0.000380 0.024062 5.34208 0.46772 20.77528 0.039870 0.053528 0.015074 5.58825 7.73537 22.07021 0.032875 -0.000380 0.024062 3.45752 5.08033 23.14387 0.051211 -0.077563 -0.026463 3.25794 3.25203 19.42348 0.087485 -0.051678 -0.072228 7.06275 0.13003 23.14387 0.051211 -0.077563 -0.026463 6.86318 8.20232 19.42348 0.087485 -0.051678 -0.072228 0.97857 1.35197 17.15867 -0.038336 0.023814 -0.033021 5.70188 8.34838 13.43399 0.023702 0.011053 0.036082 4.58380 6.30226 17.15867 -0.038336 0.023814 -0.033021 2.09665 3.39809 13.43399 0.023702 0.011053 0.036082 1.90468 0.14035 16.86094 0.000558 0.005516 -0.018176 4.70348 9.54657 14.01160 0.014893 0.006244 0.005256 5.50992 5.09064 16.86094 0.000558 0.005516 -0.018176 1.09825 4.59627 14.01160 0.014893 0.006244 0.005256 1.30541 4.46175 16.43597 -0.078559 -0.041956 -0.032941 5.73350 5.19243 13.85365 -0.041931 -0.014742 -0.014096 4.91064 9.41204 16.43597 -0.078559 -0.041956 -0.032941 2.12827 0.24214 13.85365 -0.041931 -0.014742 -0.014096 1.54327 5.96650 16.65334 0.010052 0.001144 -0.001130 4.98305 3.91779 13.17321 -0.000846 -0.006301 -0.012866 5.14851 1.01620 16.65334 0.010052 0.001144 -0.001130 1.37782 8.86808 13.17321 -0.000846 -0.006301 -0.012866 1.45884 7.83461 15.54891 -0.036294 0.003912 0.015790 6.05262 2.03401 13.83162 0.056574 0.006677 0.042090 5.06407 2.88432 15.54891 -0.036294 0.003912 0.015790 2.44738 6.98430 13.83162 0.056574 0.006677 0.042090 0.16613 7.09220 15.17632 -0.023684 -0.011924 0.019053 0.24542 2.43590 14.52624 -0.018171 -0.014779 -0.002610 3.77137 2.14190 15.17632 -0.023684 -0.011924 0.019053 3.85066 7.38620 14.52624 -0.018171 -0.014779 -0.002610 1.03381 1.23975 19.79188 -0.011990 -0.048823 -0.013664 1.23691 6.96998 21.65815 -0.002476 0.027763 0.024181 4.63905 6.19005 19.79188 -0.011990 -0.048823 -0.013664 4.84214 2.01968 21.65815 -0.002476 0.027763 0.024181 2.04518 0.12129 20.36573 -0.019489 -0.025835 -0.004090 2.11866 8.21667 21.40416 -0.010604 -0.020808 0.043349 5.65042 5.07159 20.36573 -0.019489 -0.025835 -0.004090 5.72389 3.26638 21.40416 -0.010604 -0.020808 0.043349 0.93700 4.84721 20.54701 -0.034157 -0.004566 -0.005926 1.09948 3.14458 22.26230 -0.000274 0.024890 -0.052766 4.54223 -0.10309 20.54701 -0.034157 -0.004566 -0.005926 4.70472 8.09488 22.26230 -0.000274 0.024890 -0.052766 1.89251 6.02175 19.97217 -0.011147 -0.014018 0.012973 1.77894 1.95417 21.54703 -0.019739 -0.012040 0.033959 5.49774 1.07145 19.97217 -0.011147 -0.014018 0.012973 5.38418 6.90446 21.54703 -0.019739 -0.012040 0.033959 2.69228 5.53218 23.53584 -0.048581 0.037144 0.027831 2.43697 3.11322 18.89392 0.006650 0.002614 0.004440 6.29751 0.58189 23.53584 -0.048581 0.037144 0.027831 6.04221 8.06352 18.89392 0.006650 0.002614 0.004440 0.15909 -0.53054 23.79197 -0.013433 0.039117 -0.025547 0.44232 7.85985 18.92813 -0.082421 0.082998 0.073376 3.76433 4.41975 23.79197 -0.013433 0.039117 -0.025547 4.04755 2.90955 18.92813 -0.082421 0.082998 0.073376 ----------------------------------------------------------------------------------- total drift: -0.001423 -0.004586 0.003862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6205114596 eV energy without entropy= -504.6114316611 energy(sigma->0) = -504.61597156 d Force = 0.8236985E-03[-0.164E-02, 0.329E-02] d Energy = 0.8138634E-03 0.984E-05 d Force = 0.1115896E+02[ 0.114E+02, 0.109E+02] d Ewald = 0.1115942E+02-0.464E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3174345E-02 (-0.2521302E+00) number of electron 319.9999979 magnetization augmentation part 24.2871984 magnetization free energy = -0.499346139486E+03 energy without entropy= -0.499336695962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4844440E-02 (-0.5245198E-02) number of electron 319.9999979 magnetization augmentation part 24.2885837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 0.9208 free energy = -0.499350983926E+03 energy without entropy= -0.499341849972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2214984E-03 (-0.1032497E-03) number of electron 319.9999979 magnetization augmentation part 24.2854457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.0438 1.4906 free energy = -0.499350762427E+03 energy without entropy= -0.499340897766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1818096E-03 (-0.1688778E-03) number of electron 319.9999979 magnetization augmentation part 24.2919798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 1.9453 0.9897 0.3940 free energy = -0.499350944237E+03 energy without entropy= -0.499343881157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2213672E-03 (-0.4135936E-04) number of electron 319.9999979 magnetization augmentation part 24.2847755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 2.1428 0.8314 0.8314 0.3461 free energy = -0.499350722870E+03 energy without entropy= -0.499340873347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2175384E-05 (-0.4444575E-04) number of electron 319.9999979 magnetization augmentation part 24.2871216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 2.3468 1.0301 1.0301 0.4005 0.3222 free energy = -0.499350725045E+03 energy without entropy= -0.499341752201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1305498E-04 (-0.1121521E-04) number of electron 319.9999979 magnetization augmentation part 24.2861170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 2.4038 1.1008 1.1008 0.7591 0.4263 0.3032 free energy = -0.499350711990E+03 energy without entropy= -0.499341309003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1019242E-05 (-0.5112080E-06) number of electron 319.9999979 magnetization augmentation part 24.2861170 magnetization free energy = -0.499350713009E+03 energy without entropy= -0.499341358322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5450 2 -41.5450 3 -44.5798 4 -44.5798 5 -99.9300 6 -95.9721 7 -99.9300 8 -95.9722 9 -79.7253 10 -75.6378 11 -79.7253 12 -75.6377 13 -79.9379 14 -75.2501 15 -79.9379 16 -75.2501 17 -79.2612 18 -76.1260 19 -79.2612 20 -76.1260 21 -79.6139 22 -75.9204 23 -79.6139 24 -75.9205 25 -78.3804 26 -77.0290 27 -78.3804 28 -77.0290 29 -78.5566 30 -76.5513 31 -78.5566 32 -76.5513 33 -77.5092 34 -77.3022 35 -77.5093 36 -77.3021 37 -80.6511 38 -80.6304 39 -80.6511 40 -80.6304 41 -80.5234 42 -80.8376 43 -80.5234 44 -80.8376 45 -81.7171 46 -79.8505 47 -81.7171 48 -79.8505 49 -42.3168 50 -39.4543 51 -42.3168 52 -39.4544 53 -42.1294 54 -40.2733 55 -42.1294 56 -40.2733 57 -42.3754 58 -39.7744 59 -42.3754 60 -39.7744 61 -42.1828 62 -39.7135 63 -42.1828 64 -39.7135 65 -41.2504 66 -39.5778 67 -41.2505 68 -39.5777 69 -40.0921 70 -41.0412 71 -40.0922 72 -41.0411 73 -43.4747 74 -44.1524 75 -43.4747 76 -44.1524 77 -43.9336 78 -43.8310 79 -43.9336 80 -43.8310 81 -43.6029 82 -44.9158 83 -43.6029 84 -44.9158 85 -43.4176 86 -43.8941 87 -43.4176 88 -43.8941 89 -45.6103 90 -43.2315 91 -45.6103 92 -43.2315 93 -45.4765 94 -43.1100 95 -45.4765 96 -43.1100 E-fermi : -1.7921 XC(G=0): -4.2976 alpha+bet : -3.1374 Fermi energy: -1.7920628030 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3823 2.00000 2 -28.3647 2.00000 3 -26.4100 2.00000 4 -26.4024 2.00000 5 -25.6734 2.00000 6 -25.6279 2.00000 7 -25.4224 2.00000 8 -25.3948 2.00000 9 -25.2960 2.00000 10 -25.1234 2.00000 11 -24.9751 2.00000 12 -24.9710 2.00000 13 -24.5228 2.00000 14 -24.5226 2.00000 15 -24.3914 2.00000 16 -24.3705 2.00000 17 -24.2227 2.00000 18 -24.2101 2.00000 19 -24.1935 2.00000 20 -24.1900 2.00000 21 -24.0097 2.00000 22 -23.8915 2.00000 23 -23.3218 2.00000 24 -23.3068 2.00000 25 -23.1270 2.00000 26 -23.1167 2.00000 27 -22.1545 2.00000 28 -22.1522 2.00000 29 -21.7825 2.00000 30 -21.7792 2.00000 31 -21.5544 2.00000 32 -21.4705 2.00000 33 -21.2251 2.00000 34 -21.1257 2.00000 35 -20.3078 2.00000 36 -20.2577 2.00000 37 -20.2475 2.00000 38 -20.2107 2.00000 39 -20.0657 2.00000 40 -19.9914 2.00000 41 -14.7077 2.00000 42 -14.2951 2.00000 43 -14.2657 2.00000 44 -14.2626 2.00000 45 -13.7290 2.00000 46 -13.5887 2.00000 47 -13.2786 2.00000 48 -13.2604 2.00000 49 -13.1742 2.00000 50 -12.8863 2.00000 51 -12.8499 2.00000 52 -12.7156 2.00000 53 -12.6361 2.00000 54 -12.5597 2.00000 55 -11.9399 2.00000 56 -11.7659 2.00000 57 -11.5898 2.00000 58 -11.4833 2.00000 59 -11.4604 2.00000 60 -11.3321 2.00000 61 -11.2579 2.00000 62 -11.1023 2.00000 63 -11.0205 2.00000 64 -11.0118 2.00000 65 -10.8042 2.00000 66 -10.8033 2.00000 67 -10.6257 2.00000 68 -10.6044 2.00000 69 -10.4664 2.00000 70 -10.3988 2.00000 71 -10.2859 2.00000 72 -10.1277 2.00000 73 -10.0167 2.00000 74 -9.9876 2.00000 75 -9.9397 2.00000 76 -9.9234 2.00000 77 -9.9127 2.00000 78 -9.7324 2.00000 79 -9.6542 2.00000 80 -9.6494 2.00000 81 -9.6313 2.00000 82 -9.5039 2.00000 83 -9.5001 2.00000 84 -9.3908 2.00000 85 -9.1329 2.00000 86 -8.7552 2.00000 87 -8.6585 2.00000 88 -8.5584 2.00000 89 -8.5028 2.00000 90 -8.3974 2.00000 91 -8.3683 2.00000 92 -8.3216 2.00000 93 -8.3020 2.00000 94 -8.2403 2.00000 95 -8.1290 2.00000 96 -8.1242 2.00000 97 -8.0229 2.00000 98 -8.0019 2.00000 99 -7.9355 2.00000 100 -7.8582 2.00000 101 -7.8326 2.00000 102 -7.7895 2.00000 103 -7.7825 2.00000 104 -7.7320 2.00000 105 -7.7080 2.00000 106 -7.7001 2.00000 107 -7.6899 2.00000 108 -7.6056 2.00000 109 -7.6035 2.00000 110 -7.5559 2.00000 111 -7.5362 2.00000 112 -7.4361 2.00000 113 -7.4324 2.00000 114 -7.2416 2.00000 115 -7.0800 2.00000 116 -6.9262 2.00000 117 -6.7705 2.00000 118 -6.7516 2.00000 119 -6.7035 2.00000 120 -6.6669 2.00000 121 -6.6500 2.00000 122 -6.6445 2.00000 123 -6.4854 2.00000 124 -6.4229 2.00000 125 -6.2474 2.00000 126 -6.1633 2.00000 127 -6.0561 2.00000 128 -6.0326 2.00000 129 -5.9890 2.00000 130 -5.9682 2.00000 131 -5.9179 2.00000 132 -5.8590 2.00000 133 -5.3769 2.00000 134 -5.2950 2.00000 135 -5.2662 2.00000 136 -5.2062 2.00000 137 -5.0083 2.00000 138 -4.9518 2.00000 139 -4.8383 2.00000 140 -4.7061 2.00000 141 -4.5008 2.00000 142 -4.4306 2.00000 143 -4.3750 2.00000 144 -4.2671 2.00000 145 -4.2140 2.00000 146 -4.1214 2.00000 147 -3.8936 2.00000 148 -3.8690 2.00000 149 -3.7466 2.00000 150 -3.7392 2.00000 151 -3.6462 2.00000 152 -3.6239 2.00000 153 -3.4652 2.00000 154 -3.3764 2.00000 155 -2.4312 2.00000 156 -2.3650 2.00000 157 -2.1791 2.00000 158 -2.0842 2.00000 159 -1.8802 1.98731 160 -1.8483 1.88858 161 -1.7638 0.42334 162 -0.5538 0.00000 163 -0.0508 0.00000 164 0.0153 0.00000 165 0.6393 0.00000 166 1.0338 0.00000 167 1.4718 0.00000 168 1.6315 0.00000 169 1.7759 0.00000 170 1.8855 0.00000 171 2.0235 0.00000 172 2.1672 0.00000 173 2.4529 0.00000 174 2.4560 0.00000 175 2.6746 0.00000 176 2.7103 0.00000 177 2.8245 0.00000 178 2.8942 0.00000 179 2.9365 0.00000 180 3.0486 0.00000 181 3.0578 0.00000 182 3.1576 0.00000 183 3.1832 0.00000 184 3.2455 0.00000 185 3.3191 0.00000 186 3.4577 0.00000 187 3.5328 0.00000 188 3.6503 0.00000 189 3.6977 0.00000 190 3.7866 0.00000 191 3.8426 0.00000 192 3.9914 0.00000 193 4.0169 0.00000 194 4.1481 0.00000 195 4.1494 0.00000 196 4.2362 0.00000 197 4.3278 0.00000 198 4.3612 0.00000 199 4.5148 0.00000 200 4.5522 0.00000 201 4.6773 0.00000 202 4.6940 0.00000 203 4.9335 0.00000 204 4.9566 0.00000 205 5.0243 0.00000 206 5.1394 0.00000 207 5.1398 0.00000 208 5.2395 0.00000 209 5.2922 0.00000 210 5.3558 0.00000 211 5.3866 0.00000 212 5.4622 0.00000 213 5.4718 0.00000 214 5.6050 0.00000 215 5.6418 0.00000 216 5.6611 0.00000 217 5.7115 0.00000 218 5.7231 0.00000 219 5.7907 0.00000 220 5.8677 0.00000 221 5.9365 0.00000 222 5.9405 0.00000 223 6.0023 0.00000 224 6.0320 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3757 2.00000 2 -28.3668 2.00000 3 -26.4079 2.00000 4 -26.4041 2.00000 5 -25.6626 2.00000 6 -25.6398 2.00000 7 -25.4193 2.00000 8 -25.4052 2.00000 9 -25.2538 2.00000 10 -25.1639 2.00000 11 -24.9886 2.00000 12 -24.9878 2.00000 13 -24.5827 2.00000 14 -24.5709 2.00000 15 -24.3854 2.00000 16 -24.3749 2.00000 17 -24.2741 2.00000 18 -24.2638 2.00000 19 -24.0888 2.00000 20 -24.0577 2.00000 21 -23.9735 2.00000 22 -23.8948 2.00000 23 -23.3209 2.00000 24 -23.3134 2.00000 25 -23.1232 2.00000 26 -23.1179 2.00000 27 -22.1513 2.00000 28 -22.1499 2.00000 29 -21.8084 2.00000 30 -21.8080 2.00000 31 -21.5119 2.00000 32 -21.4688 2.00000 33 -21.1943 2.00000 34 -21.1477 2.00000 35 -20.2905 2.00000 36 -20.2580 2.00000 37 -20.2515 2.00000 38 -20.2408 2.00000 39 -20.0409 2.00000 40 -20.0037 2.00000 41 -14.6931 2.00000 42 -14.5106 2.00000 43 -14.2783 2.00000 44 -14.2700 2.00000 45 -13.7226 2.00000 46 -13.6398 2.00000 47 -13.2907 2.00000 48 -13.2253 2.00000 49 -13.0511 2.00000 50 -13.0238 2.00000 51 -12.9568 2.00000 52 -12.8360 2.00000 53 -12.5697 2.00000 54 -12.4087 2.00000 55 -11.8856 2.00000 56 -11.8401 2.00000 57 -11.4889 2.00000 58 -11.4458 2.00000 59 -11.2914 2.00000 60 -11.2324 2.00000 61 -11.1751 2.00000 62 -11.0948 2.00000 63 -10.9900 2.00000 64 -10.9814 2.00000 65 -10.7937 2.00000 66 -10.7006 2.00000 67 -10.6937 2.00000 68 -10.6330 2.00000 69 -10.5139 2.00000 70 -10.4627 2.00000 71 -10.2002 2.00000 72 -10.0866 2.00000 73 -10.0526 2.00000 74 -9.9612 2.00000 75 -9.9205 2.00000 76 -9.9126 2.00000 77 -9.8614 2.00000 78 -9.8461 2.00000 79 -9.7075 2.00000 80 -9.6717 2.00000 81 -9.5886 2.00000 82 -9.5003 2.00000 83 -9.4622 2.00000 84 -9.3637 2.00000 85 -9.0849 2.00000 86 -8.8121 2.00000 87 -8.7158 2.00000 88 -8.5865 2.00000 89 -8.5064 2.00000 90 -8.4227 2.00000 91 -8.3737 2.00000 92 -8.3678 2.00000 93 -8.2226 2.00000 94 -8.2213 2.00000 95 -8.0932 2.00000 96 -8.0751 2.00000 97 -8.0093 2.00000 98 -8.0021 2.00000 99 -7.9953 2.00000 100 -7.9694 2.00000 101 -7.8951 2.00000 102 -7.8877 2.00000 103 -7.8070 2.00000 104 -7.7763 2.00000 105 -7.6960 2.00000 106 -7.6609 2.00000 107 -7.6526 2.00000 108 -7.5956 2.00000 109 -7.5664 2.00000 110 -7.5232 2.00000 111 -7.5213 2.00000 112 -7.4991 2.00000 113 -7.3941 2.00000 114 -7.3610 2.00000 115 -7.0022 2.00000 116 -6.9734 2.00000 117 -6.7643 2.00000 118 -6.7608 2.00000 119 -6.6993 2.00000 120 -6.6738 2.00000 121 -6.6544 2.00000 122 -6.6224 2.00000 123 -6.3660 2.00000 124 -6.3652 2.00000 125 -6.2322 2.00000 126 -6.2047 2.00000 127 -6.1777 2.00000 128 -6.0793 2.00000 129 -5.9942 2.00000 130 -5.9834 2.00000 131 -5.9577 2.00000 132 -5.9509 2.00000 133 -5.3990 2.00000 134 -5.3465 2.00000 135 -5.2464 2.00000 136 -5.2033 2.00000 137 -4.9845 2.00000 138 -4.9561 2.00000 139 -4.8287 2.00000 140 -4.7636 2.00000 141 -4.4797 2.00000 142 -4.4561 2.00000 143 -4.3151 2.00000 144 -4.2737 2.00000 145 -4.2192 2.00000 146 -4.1877 2.00000 147 -3.8942 2.00000 148 -3.8915 2.00000 149 -3.7268 2.00000 150 -3.7191 2.00000 151 -3.6522 2.00000 152 -3.6471 2.00000 153 -3.4323 2.00000 154 -3.3873 2.00000 155 -2.4045 2.00000 156 -2.3726 2.00000 157 -2.1518 2.00000 158 -2.1050 2.00000 159 -1.8789 1.98595 160 -1.8633 1.95596 161 -1.4176 0.00000 162 -0.6709 0.00000 163 0.0391 0.00000 164 0.2330 0.00000 165 0.4717 0.00000 166 0.9442 0.00000 167 1.1952 0.00000 168 1.5200 0.00000 169 1.6362 0.00000 170 1.8188 0.00000 171 2.1407 0.00000 172 2.3174 0.00000 173 2.4060 0.00000 174 2.5054 0.00000 175 2.6247 0.00000 176 2.7121 0.00000 177 2.7904 0.00000 178 2.9000 0.00000 179 3.0894 0.00000 180 3.1395 0.00000 181 3.2297 0.00000 182 3.2618 0.00000 183 3.3156 0.00000 184 3.3180 0.00000 185 3.3502 0.00000 186 3.4098 0.00000 187 3.4821 0.00000 188 3.6538 0.00000 189 3.7657 0.00000 190 3.8170 0.00000 191 3.8614 0.00000 192 3.9654 0.00000 193 4.0622 0.00000 194 4.1305 0.00000 195 4.1477 0.00000 196 4.3703 0.00000 197 4.4597 0.00000 198 4.5069 0.00000 199 4.5676 0.00000 200 4.6431 0.00000 201 4.7199 0.00000 202 4.7415 0.00000 203 4.8257 0.00000 204 4.8703 0.00000 205 4.8937 0.00000 206 5.0161 0.00000 207 5.0621 0.00000 208 5.1734 0.00000 209 5.1770 0.00000 210 5.3340 0.00000 211 5.4062 0.00000 212 5.4352 0.00000 213 5.4873 0.00000 214 5.5130 0.00000 215 5.5950 0.00000 216 5.5950 0.00000 217 5.6714 0.00000 218 5.8051 0.00000 219 5.8159 0.00000 220 5.8972 0.00000 221 5.9155 0.00000 222 5.9272 0.00000 223 6.0007 0.00000 224 6.0877 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3736 2.00000 2 -28.3736 2.00000 3 -26.4062 2.00000 4 -26.4062 2.00000 5 -25.6467 2.00000 6 -25.6467 2.00000 7 -25.4430 2.00000 8 -25.4430 2.00000 9 -25.1541 2.00000 10 -25.1541 2.00000 11 -25.0019 2.00000 12 -25.0019 2.00000 13 -24.5225 2.00000 14 -24.5225 2.00000 15 -24.3810 2.00000 16 -24.3810 2.00000 17 -24.2149 2.00000 18 -24.2149 2.00000 19 -24.1958 2.00000 20 -24.1958 2.00000 21 -23.9438 2.00000 22 -23.9438 2.00000 23 -23.3144 2.00000 24 -23.3144 2.00000 25 -23.1225 2.00000 26 -23.1225 2.00000 27 -22.1535 2.00000 28 -22.1535 2.00000 29 -21.7818 2.00000 30 -21.7817 2.00000 31 -21.5107 2.00000 32 -21.5107 2.00000 33 -21.1794 2.00000 34 -21.1794 2.00000 35 -20.2779 2.00000 36 -20.2779 2.00000 37 -20.2291 2.00000 38 -20.2291 2.00000 39 -20.0299 2.00000 40 -20.0299 2.00000 41 -14.5491 2.00000 42 -14.5491 2.00000 43 -14.2745 2.00000 44 -14.2745 2.00000 45 -13.4687 2.00000 46 -13.4687 2.00000 47 -13.3710 2.00000 48 -13.3710 2.00000 49 -13.0549 2.00000 50 -13.0549 2.00000 51 -12.7931 2.00000 52 -12.7931 2.00000 53 -12.6580 2.00000 54 -12.6580 2.00000 55 -11.7531 2.00000 56 -11.7531 2.00000 57 -11.5411 2.00000 58 -11.5411 2.00000 59 -11.3687 2.00000 60 -11.3687 2.00000 61 -11.2421 2.00000 62 -11.2421 2.00000 63 -10.9883 2.00000 64 -10.9883 2.00000 65 -10.7507 2.00000 66 -10.7507 2.00000 67 -10.6569 2.00000 68 -10.6569 2.00000 69 -10.5771 2.00000 70 -10.5771 2.00000 71 -10.1676 2.00000 72 -10.1676 2.00000 73 -9.9686 2.00000 74 -9.9685 2.00000 75 -9.9221 2.00000 76 -9.9221 2.00000 77 -9.7290 2.00000 78 -9.7290 2.00000 79 -9.6400 2.00000 80 -9.6400 2.00000 81 -9.6348 2.00000 82 -9.6347 2.00000 83 -9.4758 2.00000 84 -9.4758 2.00000 85 -8.9440 2.00000 86 -8.9439 2.00000 87 -8.5779 2.00000 88 -8.5779 2.00000 89 -8.4546 2.00000 90 -8.4546 2.00000 91 -8.3472 2.00000 92 -8.3472 2.00000 93 -8.3089 2.00000 94 -8.3089 2.00000 95 -8.0985 2.00000 96 -8.0985 2.00000 97 -8.0051 2.00000 98 -8.0051 2.00000 99 -7.9057 2.00000 100 -7.9057 2.00000 101 -7.8576 2.00000 102 -7.8576 2.00000 103 -7.7213 2.00000 104 -7.7213 2.00000 105 -7.6717 2.00000 106 -7.6717 2.00000 107 -7.6031 2.00000 108 -7.6031 2.00000 109 -7.5628 2.00000 110 -7.5628 2.00000 111 -7.5058 2.00000 112 -7.5058 2.00000 113 -7.3646 2.00000 114 -7.3646 2.00000 115 -7.0658 2.00000 116 -7.0658 2.00000 117 -6.8203 2.00000 118 -6.8203 2.00000 119 -6.6982 2.00000 120 -6.6982 2.00000 121 -6.6032 2.00000 122 -6.6032 2.00000 123 -6.4121 2.00000 124 -6.4121 2.00000 125 -6.1335 2.00000 126 -6.1335 2.00000 127 -6.0897 2.00000 128 -6.0897 2.00000 129 -5.9993 2.00000 130 -5.9993 2.00000 131 -5.8890 2.00000 132 -5.8890 2.00000 133 -5.3160 2.00000 134 -5.3160 2.00000 135 -5.2401 2.00000 136 -5.2401 2.00000 137 -4.9823 2.00000 138 -4.9823 2.00000 139 -4.7609 2.00000 140 -4.7609 2.00000 141 -4.4557 2.00000 142 -4.4557 2.00000 143 -4.3090 2.00000 144 -4.3090 2.00000 145 -4.2106 2.00000 146 -4.2106 2.00000 147 -3.8867 2.00000 148 -3.8867 2.00000 149 -3.7126 2.00000 150 -3.7125 2.00000 151 -3.6697 2.00000 152 -3.6697 2.00000 153 -3.4137 2.00000 154 -3.4137 2.00000 155 -2.3916 2.00000 156 -2.3916 2.00000 157 -2.1313 2.00000 158 -2.1313 2.00000 159 -1.8684 1.96918 160 -1.8684 1.96914 161 -1.3602 0.00000 162 -1.3602 0.00000 163 0.3012 0.00000 164 0.3012 0.00000 165 1.0995 0.00000 166 1.0995 0.00000 167 1.1816 0.00000 168 1.1816 0.00000 169 1.6961 0.00000 170 1.6961 0.00000 171 2.0092 0.00000 172 2.0092 0.00000 173 2.4595 0.00000 174 2.4595 0.00000 175 2.7138 0.00000 176 2.7138 0.00000 177 2.9246 0.00000 178 2.9246 0.00000 179 3.0944 0.00000 180 3.0944 0.00000 181 3.1825 0.00000 182 3.1825 0.00000 183 3.2620 0.00000 184 3.2620 0.00000 185 3.3581 0.00000 186 3.3581 0.00000 187 3.5964 0.00000 188 3.5964 0.00000 189 3.7124 0.00000 190 3.7125 0.00000 191 3.9583 0.00000 192 3.9583 0.00000 193 4.2224 0.00000 194 4.2224 0.00000 195 4.2943 0.00000 196 4.2943 0.00000 197 4.4304 0.00000 198 4.4304 0.00000 199 4.4971 0.00000 200 4.4971 0.00000 201 4.7173 0.00000 202 4.7174 0.00000 203 4.8228 0.00000 204 4.8229 0.00000 205 4.9584 0.00000 206 4.9584 0.00000 207 5.0613 0.00000 208 5.0614 0.00000 209 5.1014 0.00000 210 5.1014 0.00000 211 5.3447 0.00000 212 5.3448 0.00000 213 5.4603 0.00000 214 5.4603 0.00000 215 5.6194 0.00000 216 5.6195 0.00000 217 5.7171 0.00000 218 5.7171 0.00000 219 5.7365 0.00000 220 5.7366 0.00000 221 5.8730 0.00000 222 5.8730 0.00000 223 5.9201 0.00000 224 5.9202 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3721 2.00000 2 -28.3704 2.00000 3 -26.4063 2.00000 4 -26.4056 2.00000 5 -25.6545 2.00000 6 -25.6339 2.00000 7 -25.4534 2.00000 8 -25.4439 2.00000 9 -25.1583 2.00000 10 -25.1377 2.00000 11 -25.0534 2.00000 12 -24.9776 2.00000 13 -24.5899 2.00000 14 -24.5799 2.00000 15 -24.3805 2.00000 16 -24.3799 2.00000 17 -24.2717 2.00000 18 -24.2651 2.00000 19 -24.0875 2.00000 20 -24.0570 2.00000 21 -23.9578 2.00000 22 -23.9057 2.00000 23 -23.3186 2.00000 24 -23.3153 2.00000 25 -23.1259 2.00000 26 -23.1157 2.00000 27 -22.1510 2.00000 28 -22.1503 2.00000 29 -21.8151 2.00000 30 -21.8060 2.00000 31 -21.5025 2.00000 32 -21.4659 2.00000 33 -21.2034 2.00000 34 -21.1462 2.00000 35 -20.2867 2.00000 36 -20.2722 2.00000 37 -20.2463 2.00000 38 -20.2362 2.00000 39 -20.0432 2.00000 40 -20.0007 2.00000 41 -14.6370 2.00000 42 -14.6050 2.00000 43 -14.2804 2.00000 44 -14.2687 2.00000 45 -13.6226 2.00000 46 -13.5052 2.00000 47 -13.3415 2.00000 48 -13.3216 2.00000 49 -13.0964 2.00000 50 -13.0852 2.00000 51 -12.9228 2.00000 52 -12.8655 2.00000 53 -12.5992 2.00000 54 -12.4283 2.00000 55 -11.7656 2.00000 56 -11.6498 2.00000 57 -11.5541 2.00000 58 -11.5364 2.00000 59 -11.3461 2.00000 60 -11.2445 2.00000 61 -11.1854 2.00000 62 -11.0608 2.00000 63 -10.9928 2.00000 64 -10.9516 2.00000 65 -10.7819 2.00000 66 -10.7361 2.00000 67 -10.7341 2.00000 68 -10.6501 2.00000 69 -10.5275 2.00000 70 -10.4815 2.00000 71 -10.1324 2.00000 72 -10.0764 2.00000 73 -9.9940 2.00000 74 -9.9801 2.00000 75 -9.9432 2.00000 76 -9.9082 2.00000 77 -9.8687 2.00000 78 -9.7983 2.00000 79 -9.6881 2.00000 80 -9.6275 2.00000 81 -9.6000 2.00000 82 -9.5567 2.00000 83 -9.4453 2.00000 84 -9.4150 2.00000 85 -9.0175 2.00000 86 -8.9901 2.00000 87 -8.6848 2.00000 88 -8.5826 2.00000 89 -8.4838 2.00000 90 -8.4832 2.00000 91 -8.4220 2.00000 92 -8.3374 2.00000 93 -8.2251 2.00000 94 -8.1759 2.00000 95 -8.1459 2.00000 96 -8.0427 2.00000 97 -8.0217 2.00000 98 -8.0012 2.00000 99 -7.9815 2.00000 100 -7.9792 2.00000 101 -7.8782 2.00000 102 -7.8463 2.00000 103 -7.7570 2.00000 104 -7.7394 2.00000 105 -7.7158 2.00000 106 -7.6747 2.00000 107 -7.6162 2.00000 108 -7.5649 2.00000 109 -7.5369 2.00000 110 -7.5135 2.00000 111 -7.5037 2.00000 112 -7.4686 2.00000 113 -7.4174 2.00000 114 -7.3403 2.00000 115 -7.1259 2.00000 116 -7.0242 2.00000 117 -6.8868 2.00000 118 -6.7479 2.00000 119 -6.6968 2.00000 120 -6.6834 2.00000 121 -6.6210 2.00000 122 -6.5526 2.00000 123 -6.4286 2.00000 124 -6.2611 2.00000 125 -6.2205 2.00000 126 -6.2132 2.00000 127 -6.1728 2.00000 128 -6.1372 2.00000 129 -5.9951 2.00000 130 -5.9929 2.00000 131 -5.9570 2.00000 132 -5.9392 2.00000 133 -5.4277 2.00000 134 -5.3099 2.00000 135 -5.2346 2.00000 136 -5.1825 2.00000 137 -4.9634 2.00000 138 -4.9594 2.00000 139 -4.8333 2.00000 140 -4.7935 2.00000 141 -4.5013 2.00000 142 -4.4171 2.00000 143 -4.3395 2.00000 144 -4.2812 2.00000 145 -4.2095 2.00000 146 -4.1798 2.00000 147 -3.8988 2.00000 148 -3.8814 2.00000 149 -3.7550 2.00000 150 -3.6919 2.00000 151 -3.6737 2.00000 152 -3.6531 2.00000 153 -3.4146 2.00000 154 -3.3894 2.00000 155 -2.4210 2.00000 156 -2.3660 2.00000 157 -2.1560 2.00000 158 -2.0947 2.00000 159 -1.8724 1.97685 160 -1.8656 1.96248 161 -1.1194 0.00000 162 -1.0417 0.00000 163 -0.0869 0.00000 164 0.0638 0.00000 165 0.7820 0.00000 166 0.9928 0.00000 167 1.3827 0.00000 168 1.5757 0.00000 169 1.8239 0.00000 170 1.8906 0.00000 171 2.0308 0.00000 172 2.0803 0.00000 173 2.5152 0.00000 174 2.5262 0.00000 175 2.6097 0.00000 176 2.7476 0.00000 177 2.8104 0.00000 178 2.8253 0.00000 179 3.0067 0.00000 180 3.0486 0.00000 181 3.1855 0.00000 182 3.2115 0.00000 183 3.2575 0.00000 184 3.3081 0.00000 185 3.3653 0.00000 186 3.3720 0.00000 187 3.6068 0.00000 188 3.6092 0.00000 189 3.7049 0.00000 190 3.7254 0.00000 191 3.8347 0.00000 192 3.8393 0.00000 193 4.0957 0.00000 194 4.1780 0.00000 195 4.2994 0.00000 196 4.3261 0.00000 197 4.4220 0.00000 198 4.4777 0.00000 199 4.5648 0.00000 200 4.6063 0.00000 201 4.7227 0.00000 202 4.8316 0.00000 203 4.8516 0.00000 204 4.9456 0.00000 205 4.9722 0.00000 206 4.9785 0.00000 207 5.0286 0.00000 208 5.1623 0.00000 209 5.2507 0.00000 210 5.3098 0.00000 211 5.4062 0.00000 212 5.4083 0.00000 213 5.4871 0.00000 214 5.5138 0.00000 215 5.5738 0.00000 216 5.6290 0.00000 217 5.6866 0.00000 218 5.6930 0.00000 219 5.7736 0.00000 220 5.8306 0.00000 221 5.8518 0.00000 222 5.9122 0.00000 223 5.9771 0.00000 224 5.9773 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.958 -0.003 0.011 -0.006 -0.006 0.024 -0.013 -0.001 -0.003 6.916 -0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 -0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.006 -0.000 0.001 6.916 -0.001 0.002 10.348 -0.001 -0.006 10.350 -0.000 -0.001 14.569 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.570 0.003 -0.004 -0.013 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.000 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.008 -0.042 0.022 -0.001 0.005 -0.004 0.007 0.015 -0.010 -0.019 0.022 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.007 0.004 -0.010 -0.001 -0.001 -0.003 -0.003 -0.000 -0.000 -0.014 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.002 0.002 0.002 0.017 -0.008 0.022 -0.002 0.004 -0.011 0.118 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.012 0.009 0.015 -0.001 -0.003 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.001 0.003 0.015 -0.008 0.008 -0.019 0.001 -0.000 0.017 -0.018 -0.000 -0.002 0.002 0.012 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.008 0.006 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.27011 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78927.84973 79156.69161-85708.09477 -330.19303 492.53368 154.74492 Hartree 83709.90755 83981.76975-78039.31650 -137.61750 232.25507 117.46337 E(xc) -1470.19953 -1470.25257 -1473.31594 -0.93029 1.39645 0.28037 Local ************************159392.05342 421.53027 -663.34362 -272.66825 n-local -843.64497 -836.77573 -854.03291 -2.70928 1.65805 0.70439 augment 206.41087 210.15054 219.37754 2.98754 -4.06981 0.15498 Kinetic 6058.31316 6098.11389 6253.78204 46.88838 -60.26747 -0.75013 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72626 -6.68365 -5.86148 0.03577 0.11891 -0.05094 ------------------------------------------------------------------------------------- Total 2.95985 -1.97665 -2.66995 -0.00813 0.28127 -0.12128 in kB 2.55495 -1.70625 -2.30470 -0.00702 0.24279 -0.10469 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.337E+01 0.780E-01 0.147E+03 -.262E+01 0.222E+00 -.149E+03 -.806E+00 -.314E+00 0.143E+01 0.192E-04 -.163E-03 -.955E-03 0.337E+01 0.779E-01 0.147E+03 -.262E+01 0.222E+00 -.149E+03 -.806E+00 -.314E+00 0.143E+01 -.607E-05 0.971E-05 -.964E-03 0.150E+01 -.225E+01 -.278E+03 -.180E+01 0.168E+01 0.277E+03 0.313E+00 0.611E+00 0.123E+01 0.192E-04 -.512E-04 -.368E-03 0.150E+01 -.225E+01 -.278E+03 -.180E+01 0.168E+01 0.277E+03 0.313E+00 0.611E+00 0.123E+01 0.186E-04 -.458E-04 -.367E-03 -.715E+01 -.101E+02 -.290E+03 0.572E+01 0.117E+02 0.285E+03 0.143E+01 -.157E+01 0.551E+01 0.609E-03 -.108E-03 -.309E-02 0.440E+01 0.326E+01 0.994E+03 -.597E+01 -.596E+01 -.100E+04 0.150E+01 0.269E+01 0.619E+01 0.237E-03 -.162E-02 -.358E-02 -.715E+01 -.101E+02 -.290E+03 0.572E+01 0.117E+02 0.285E+03 0.143E+01 -.157E+01 0.551E+01 0.622E-03 -.563E-04 -.303E-02 0.440E+01 0.326E+01 0.994E+03 -.597E+01 -.596E+01 -.100E+04 0.150E+01 0.269E+01 0.619E+01 0.268E-03 -.153E-02 -.374E-02 -.185E+03 0.104E+03 -.191E+03 0.220E+03 -.125E+03 0.182E+03 -.352E+02 0.208E+02 0.945E+01 -.136E-02 -.201E-02 -.336E-02 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.183E+03 -.113E+04 0.328E+02 -.276E+02 0.165E+02 0.244E-02 0.320E-02 -.212E-03 -.185E+03 0.104E+03 -.191E+03 0.220E+03 -.125E+03 0.182E+03 -.352E+02 0.208E+02 0.945E+01 -.136E-02 -.203E-02 -.344E-02 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.183E+03 -.113E+04 0.328E+02 -.276E+02 0.165E+02 0.230E-02 0.367E-02 -.115E-04 -.318E+02 -.976E+02 -.840E+03 0.356E+02 0.110E+03 0.871E+03 -.383E+01 -.123E+02 -.316E+02 -.223E-02 -.894E-03 -.584E-02 -.815E+01 0.229E+03 0.126E+04 0.961E+01 -.270E+03 -.130E+04 -.142E+01 0.409E+02 0.348E+02 -.632E-03 0.460E-02 -.359E-02 -.318E+02 -.976E+02 -.840E+03 0.356E+02 0.110E+03 0.871E+03 -.383E+01 -.123E+02 -.316E+02 -.223E-02 -.866E-03 -.583E-02 -.815E+01 0.229E+03 0.126E+04 0.961E+01 -.270E+03 -.130E+04 -.142E+01 0.409E+02 0.348E+02 -.600E-03 0.477E-02 -.447E-02 0.863E+01 -.189E+03 0.670E+02 -.110E+02 0.226E+03 -.101E+03 0.241E+01 -.378E+02 0.337E+02 0.298E-03 -.297E-02 -.750E-02 0.578E+02 0.104E+03 0.489E+03 -.630E+02 -.117E+03 -.459E+03 0.524E+01 0.134E+02 -.297E+02 0.962E-03 -.353E-03 -.452E-02 0.863E+01 -.189E+03 0.670E+02 -.110E+02 0.226E+03 -.101E+03 0.241E+01 -.378E+02 0.337E+02 0.318E-03 -.282E-02 -.749E-02 0.578E+02 0.104E+03 0.489E+03 -.630E+02 -.117E+03 -.459E+03 0.524E+01 0.134E+02 -.297E+02 0.903E-03 0.779E-04 -.416E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.535E+01 -.109E-02 -.215E-02 -.603E-02 -.239E+03 -.988E+02 0.104E+04 0.274E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.733E+01 -.297E-03 -.318E-03 -.161E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.535E+01 -.108E-02 -.214E-02 -.593E-02 -.239E+03 -.988E+02 0.104E+04 0.274E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.733E+01 -.427E-03 -.374E-03 -.187E-02 -.144E+02 -.234E+02 0.219E+03 0.473E+01 0.248E+02 -.258E+03 0.966E+01 -.144E+01 0.385E+02 0.134E-02 0.221E-02 -.593E-02 0.194E+02 0.361E+02 0.589E+03 -.111E+02 -.469E+02 -.562E+03 -.825E+01 0.108E+02 -.266E+02 -.706E-03 0.600E-03 -.659E-04 -.144E+02 -.234E+02 0.219E+03 0.473E+01 0.248E+02 -.258E+03 0.966E+01 -.144E+01 0.385E+02 0.138E-02 0.248E-02 -.608E-02 0.194E+02 0.361E+02 0.589E+03 -.111E+02 -.469E+02 -.562E+03 -.825E+01 0.108E+02 -.266E+02 -.878E-03 0.127E-02 0.195E-03 -.355E+02 0.300E+02 0.730E+02 0.732E+02 -.379E+02 -.540E+02 -.377E+02 0.789E+01 -.189E+02 0.431E-02 -.628E-02 0.641E-03 0.513E+02 -.566E+02 0.765E+03 -.760E+02 0.664E+02 -.757E+03 0.248E+02 -.984E+01 -.850E+01 0.112E-02 0.449E-02 -.516E-02 -.355E+02 0.300E+02 0.730E+02 0.732E+02 -.379E+02 -.540E+02 -.377E+02 0.789E+01 -.189E+02 0.431E-02 -.654E-02 0.702E-03 0.513E+02 -.566E+02 0.765E+03 -.760E+02 0.664E+02 -.757E+03 0.248E+02 -.984E+01 -.850E+01 0.980E-03 0.367E-02 -.508E-02 0.516E+02 -.272E+02 0.181E+03 -.726E+02 0.404E+02 -.152E+03 0.212E+02 -.132E+02 -.290E+02 0.114E-03 0.298E-02 -.486E-02 -.564E+02 -.861E+01 0.509E+03 0.417E+02 -.583E+01 -.484E+03 0.147E+02 0.145E+02 -.251E+02 -.965E-03 -.417E-03 -.150E-02 0.516E+02 -.273E+02 0.181E+03 -.726E+02 0.404E+02 -.152E+03 0.212E+02 -.132E+02 -.290E+02 0.116E-03 0.330E-02 -.455E-02 -.564E+02 -.861E+01 0.509E+03 0.417E+02 -.583E+01 -.484E+03 0.147E+02 0.145E+02 -.251E+02 -.113E-02 -.338E-03 -.181E-02 0.798E+01 -.584E-01 -.748E+03 -.254E+02 0.901E+00 0.775E+03 0.175E+02 -.823E+00 -.270E+02 -.446E-02 0.511E-03 -.222E-02 0.156E+02 0.607E+01 -.108E+04 -.327E+02 0.127E+02 0.111E+04 0.171E+02 -.188E+02 -.278E+02 0.223E-03 0.336E-02 -.265E-02 0.798E+01 -.584E-01 -.748E+03 -.254E+02 0.901E+00 0.775E+03 0.175E+02 -.823E+00 -.270E+02 -.444E-02 0.530E-03 -.224E-02 0.156E+02 0.607E+01 -.108E+04 -.327E+02 0.127E+02 0.111E+04 0.171E+02 -.188E+02 -.278E+02 0.218E-03 0.336E-02 -.264E-02 0.383E+01 0.763E+00 -.803E+03 0.106E+02 0.161E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 -.280E-02 -.172E-02 -.174E-02 -.315E+02 0.180E+02 -.106E+04 0.674E+02 -.101E+02 0.108E+04 -.359E+02 -.792E+01 -.127E+02 0.437E-02 -.499E-02 -.113E-02 0.383E+01 0.763E+00 -.803E+03 0.106E+02 0.161E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 -.280E-02 -.173E-02 -.173E-02 -.315E+02 0.180E+02 -.106E+04 0.674E+02 -.101E+02 0.108E+04 -.359E+02 -.792E+01 -.127E+02 0.438E-02 -.499E-02 -.114E-02 -.220E+02 -.440E+02 -.109E+04 0.419E+02 0.549E+02 0.106E+04 -.198E+02 -.109E+02 0.357E+02 -.128E-02 -.788E-03 0.222E-03 0.548E+01 -.840E+01 -.417E+03 -.398E+01 0.203E+02 0.443E+03 -.144E+01 -.120E+02 -.256E+02 -.262E-03 -.977E-05 -.312E-02 -.220E+02 -.440E+02 -.109E+04 0.419E+02 0.549E+02 0.106E+04 -.198E+02 -.109E+02 0.357E+02 -.128E-02 -.792E-03 0.222E-03 0.548E+01 -.840E+01 -.417E+03 -.398E+01 0.203E+02 0.443E+03 -.144E+01 -.120E+02 -.256E+02 -.250E-03 -.494E-04 -.318E-02 0.135E+02 -.434E+02 -.318E+02 -.158E+02 0.488E+02 0.376E+02 0.226E+01 -.543E+01 -.582E+01 -.172E-04 0.110E-03 -.610E-03 0.260E+01 0.154E+02 0.175E+03 -.821E+00 -.185E+02 -.180E+03 -.177E+01 0.302E+01 0.485E+01 0.166E-03 -.231E-03 -.680E-03 0.135E+02 -.434E+02 -.318E+02 -.158E+02 0.488E+02 0.376E+02 0.226E+01 -.543E+01 -.582E+01 -.167E-04 0.127E-03 -.638E-03 0.260E+01 0.154E+02 0.175E+03 -.821E+00 -.185E+02 -.180E+03 -.177E+01 0.302E+01 0.485E+01 0.143E-03 -.144E-03 -.688E-03 -.456E+02 0.345E+02 -.126E+01 0.513E+02 -.395E+02 0.448E+01 -.568E+01 0.498E+01 -.321E+01 0.487E-04 -.965E-05 -.634E-03 0.390E+02 -.221E+02 0.129E+03 -.441E+02 0.271E+02 -.131E+03 0.512E+01 -.499E+01 0.187E+01 -.156E-03 0.107E-03 -.499E-03 -.456E+02 0.345E+02 -.126E+01 0.513E+02 -.395E+02 0.448E+01 -.568E+01 0.498E+01 -.321E+01 0.582E-04 0.360E-04 -.646E-03 0.390E+02 -.221E+02 0.129E+03 -.441E+02 0.271E+02 -.131E+03 0.512E+01 -.499E+01 0.187E+01 -.165E-03 0.223E-03 -.500E-03 0.517E+02 0.528E+02 0.518E+02 -.574E+02 -.584E+02 -.545E+02 0.568E+01 0.553E+01 0.270E+01 0.662E-04 -.374E-03 -.484E-03 -.364E+02 -.220E+02 0.114E+03 0.427E+02 0.257E+02 -.114E+03 -.626E+01 -.362E+01 -.590E+00 0.840E-04 0.177E-03 -.592E-03 0.517E+02 0.528E+02 0.518E+02 -.574E+02 -.584E+02 -.545E+02 0.568E+01 0.553E+01 0.270E+01 0.661E-04 -.434E-03 -.484E-03 -.364E+02 -.220E+02 0.114E+03 0.427E+02 0.257E+02 -.114E+03 -.626E+01 -.362E+01 -.590E+00 0.521E-04 0.600E-04 -.567E-03 0.339E+02 -.600E+02 0.223E+02 -.374E+02 0.673E+02 -.229E+02 0.348E+01 -.733E+01 0.677E+00 -.608E-04 0.328E-03 -.463E-03 -.108E+02 0.255E+02 0.191E+03 0.116E+02 -.313E+02 -.196E+03 -.791E+00 0.578E+01 0.456E+01 0.841E-04 -.305E-05 -.556E-03 0.339E+02 -.600E+02 0.223E+02 -.374E+02 0.673E+02 -.229E+02 0.348E+01 -.733E+01 0.677E+00 -.557E-04 0.295E-03 -.424E-03 -.108E+02 0.255E+02 0.191E+03 0.116E+02 -.313E+02 -.196E+03 -.791E+00 0.578E+01 0.456E+01 0.502E-04 -.138E-03 -.551E-03 -.679E+02 -.116E+02 0.668E+02 0.754E+02 0.120E+02 -.692E+02 -.750E+01 -.368E+00 0.239E+01 -.121E-03 0.125E-03 -.596E-03 -.200E+01 -.225E+01 0.159E+03 -.915E+00 0.273E+01 -.163E+03 0.298E+01 -.464E+00 0.450E+01 -.201E-03 0.610E-05 -.568E-03 -.679E+02 -.116E+02 0.668E+02 0.754E+02 0.120E+02 -.692E+02 -.750E+01 -.368E+00 0.239E+01 -.891E-04 0.177E-03 -.555E-03 -.200E+01 -.225E+01 0.159E+03 -.915E+00 0.273E+01 -.163E+03 0.298E+01 -.464E+00 0.450E+01 -.195E-03 -.108E-05 -.551E-03 0.298E+02 0.305E+02 0.831E+02 -.321E+02 -.347E+02 -.871E+02 0.228E+01 0.419E+01 0.397E+01 -.580E-04 0.730E-04 -.754E-03 -.607E+02 -.371E+02 0.110E+03 0.674E+02 0.413E+02 -.111E+03 -.677E+01 -.414E+01 0.137E+01 0.111E-03 0.809E-04 -.428E-03 0.298E+02 0.305E+02 0.831E+02 -.321E+02 -.347E+02 -.871E+02 0.228E+01 0.419E+01 0.397E+01 -.715E-04 0.816E-04 -.708E-03 -.607E+02 -.371E+02 0.110E+03 0.674E+02 0.413E+02 -.111E+03 -.677E+01 -.414E+01 0.137E+01 0.835E-04 0.425E-04 -.456E-03 0.450E+01 -.173E+02 -.447E+02 -.577E+01 0.213E+02 0.394E+02 0.128E+01 -.403E+01 0.528E+01 -.151E-03 0.593E-04 -.453E-03 0.153E+02 0.665E+02 -.153E+03 -.159E+02 -.739E+02 0.151E+03 0.633E+00 0.747E+01 0.199E+01 -.587E-04 0.187E-04 -.269E-03 0.450E+01 -.173E+02 -.447E+02 -.577E+01 0.213E+02 0.394E+02 0.128E+01 -.403E+01 0.528E+01 -.151E-03 0.624E-04 -.459E-03 0.153E+02 0.665E+02 -.153E+03 -.159E+02 -.739E+02 0.151E+03 0.633E+00 0.747E+01 0.199E+01 -.587E-04 0.188E-04 -.266E-03 -.497E+02 0.136E+02 -.990E+02 0.559E+02 -.175E+02 0.974E+02 -.614E+01 0.380E+01 0.157E+01 0.866E-04 -.172E-03 -.431E-03 -.475E+02 -.161E+02 -.141E+03 0.533E+02 0.183E+02 0.137E+03 -.576E+01 -.217E+01 0.362E+01 -.956E-04 0.827E-04 -.223E-03 -.497E+02 0.136E+02 -.990E+02 0.559E+02 -.175E+02 0.974E+02 -.614E+01 0.380E+01 0.157E+01 0.869E-04 -.167E-03 -.433E-03 -.475E+02 -.161E+02 -.141E+03 0.533E+02 0.183E+02 0.137E+03 -.576E+01 -.217E+01 0.362E+01 -.951E-04 0.840E-04 -.221E-03 0.417E+02 0.183E+02 -.110E+03 -.473E+02 -.223E+02 0.109E+03 0.556E+01 0.397E+01 0.150E+01 0.122E-03 0.626E-04 -.355E-03 0.727E+02 -.292E+02 -.201E+03 -.803E+02 0.324E+02 0.202E+03 0.753E+01 -.314E+01 -.178E+01 -.186E-03 -.994E-04 0.250E-04 0.417E+02 0.183E+02 -.110E+03 -.473E+02 -.223E+02 0.109E+03 0.556E+01 0.397E+01 0.150E+01 0.122E-03 0.584E-04 -.354E-03 0.727E+02 -.292E+02 -.201E+03 -.803E+02 0.324E+02 0.202E+03 0.753E+01 -.314E+01 -.178E+01 -.186E-03 -.999E-04 0.243E-04 -.362E+01 -.167E+02 -.507E+02 0.468E+01 0.207E+02 0.453E+02 -.109E+01 -.402E+01 0.536E+01 -.694E-04 -.685E-04 -.511E-03 0.263E+01 0.511E+02 -.132E+03 -.405E+01 -.573E+02 0.128E+03 0.138E+01 0.611E+01 0.379E+01 0.165E-03 0.395E-04 0.174E-04 -.362E+01 -.167E+02 -.507E+02 0.468E+01 0.207E+02 0.453E+02 -.109E+01 -.402E+01 0.536E+01 -.684E-04 -.723E-04 -.505E-03 0.263E+01 0.511E+02 -.132E+03 -.405E+01 -.573E+02 0.128E+03 0.138E+01 0.611E+01 0.379E+01 0.166E-03 0.392E-04 0.149E-04 0.664E+02 -.427E+02 -.219E+03 -.730E+02 0.468E+02 0.222E+03 0.662E+01 -.411E+01 -.327E+01 0.686E-04 -.577E-04 0.662E-04 0.381E+02 0.562E+01 -.592E+01 -.447E+02 -.669E+01 0.169E+01 0.662E+01 0.106E+01 0.421E+01 0.526E-04 0.268E-04 -.487E-03 0.664E+02 -.427E+02 -.219E+03 -.730E+02 0.468E+02 0.222E+03 0.662E+01 -.411E+01 -.327E+01 0.688E-04 -.582E-04 0.664E-04 0.381E+02 0.562E+01 -.592E+01 -.447E+02 -.669E+01 0.169E+01 0.662E+01 0.106E+01 0.421E+01 0.557E-04 0.185E-04 -.498E-03 -.291E+02 0.523E+02 -.240E+03 0.320E+02 -.580E+02 0.246E+03 -.288E+01 0.574E+01 -.540E+01 -.109E-03 -.184E-05 0.140E-03 -.313E+02 0.219E+02 -.914E+01 0.374E+02 -.245E+02 0.535E+01 -.617E+01 0.263E+01 0.381E+01 -.741E-04 0.221E-04 -.527E-03 -.291E+02 0.523E+02 -.240E+03 0.320E+02 -.580E+02 0.246E+03 -.288E+01 0.574E+01 -.540E+01 -.109E-03 -.142E-05 0.140E-03 -.313E+02 0.219E+02 -.914E+01 0.374E+02 -.245E+02 0.535E+01 -.617E+01 0.263E+01 0.381E+01 -.745E-04 0.286E-04 -.512E-03 ----------------------------------------------------------------------------------------------- 0.224E+02 0.522E+02 0.113E+03 -.249E-12 0.302E-12 -.933E-11 -.224E+02 -.522E+02 -.113E+03 -.137E-02 -.352E-02 -.156E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16839 -0.09973 15.12395 -0.047751 -0.009625 0.014784 3.43684 4.85056 15.12395 -0.047751 -0.009625 0.014784 6.94357 9.11765 21.18866 0.002507 0.024173 0.025453 3.33834 4.16736 21.18866 0.002507 0.024173 0.025453 3.18144 8.16791 18.92408 0.014862 0.031936 0.024233 3.82791 1.58909 12.61345 -0.073922 -0.012524 -0.030189 6.78667 3.21761 18.92408 0.014862 0.031936 0.024233 0.22267 6.53938 12.61345 -0.073922 -0.012524 -0.030189 0.82960 2.42603 18.73165 0.010461 -0.022793 -0.004154 6.35505 7.51529 12.35217 0.012714 0.014845 0.005462 4.43483 7.37632 18.73165 0.010461 -0.022793 -0.004154 2.74982 2.56499 12.35217 0.012714 0.014845 0.005462 3.26603 8.79771 20.34685 -0.005753 -0.011374 -0.011629 3.86769 0.47110 11.70465 0.025967 -0.004838 -0.022039 6.87127 3.84742 20.34685 -0.005753 -0.011374 -0.011629 0.26246 5.42140 11.70465 0.025967 -0.004838 -0.022039 3.04939 9.23784 17.96328 0.014048 -0.000986 0.000059 3.59681 1.02047 14.06473 0.009168 -0.008719 0.051368 6.65463 4.28755 17.96328 0.014048 -0.000986 0.000059 -0.00843 5.97077 14.06473 0.009168 -0.008719 0.051368 2.03159 7.22971 18.93921 -0.005254 -0.027279 -0.020623 5.15092 2.32097 12.69737 0.025730 0.005996 0.007170 5.63682 2.27942 18.93921 -0.005254 -0.027279 -0.020623 1.54568 7.27127 12.69737 0.025730 0.005996 0.007170 1.23547 0.72791 16.45421 0.002023 -0.024985 0.013267 5.39012 8.86947 14.27773 -0.001934 -0.021558 -0.044330 4.84070 5.67821 16.45421 0.002023 -0.024985 0.013267 1.78489 3.91917 14.27773 -0.001934 -0.021558 -0.044330 1.98465 5.08793 16.75154 0.031671 0.034624 0.046866 4.86250 4.70699 13.77575 0.046876 0.024984 0.007522 5.58989 0.13764 16.75154 0.031671 0.034624 0.046866 1.25727 9.65729 13.77575 0.046876 0.024984 0.007522 0.51954 7.78977 15.85403 0.071377 0.000996 -0.020878 6.63112 1.92900 14.70501 -0.012868 0.015586 -0.062008 4.12478 2.83947 15.85403 0.071377 0.000996 -0.020878 3.02589 6.87930 14.70501 -0.012868 0.015586 -0.062008 1.21328 0.63413 20.58762 0.017378 0.002261 0.006126 1.30994 7.92386 21.92504 0.025027 -0.005954 -0.033534 4.81851 5.58442 20.58762 0.017378 0.002261 0.006126 4.91518 2.97356 21.92504 0.025027 -0.005954 -0.033534 1.73440 5.41738 20.77559 0.027853 0.045133 0.009854 1.98571 2.78217 22.07029 0.023157 0.005986 0.024007 5.33963 0.46708 20.77559 0.027853 0.045133 0.009854 5.59095 7.73247 22.07029 0.023157 0.005986 0.024007 3.45598 5.07941 23.14402 0.036454 -0.060268 -0.030763 3.25767 3.25200 19.42331 0.054449 -0.038235 -0.050522 7.06121 0.12912 23.14402 0.036454 -0.060268 -0.030763 6.86291 8.20230 19.42331 0.054449 -0.038235 -0.050522 0.97869 1.35326 17.15698 -0.035347 0.021044 -0.032145 5.70266 8.34977 13.43643 0.019377 0.008209 0.032174 4.58393 6.30356 17.15698 -0.035347 0.021044 -0.032145 2.09743 3.39948 13.43643 0.019377 0.008209 0.032174 1.90617 0.14219 16.85936 -0.000546 0.007160 -0.017213 4.70392 9.54840 14.01310 0.015519 0.003176 0.006770 5.51141 5.09248 16.85936 -0.000546 0.007160 -0.017213 1.09868 4.59811 14.01310 0.015519 0.003176 0.006770 1.30929 4.45940 16.43489 -0.064658 -0.031936 -0.026668 5.73374 5.19408 13.85211 -0.027373 -0.003935 -0.009541 4.91453 9.40970 16.43489 -0.064658 -0.031936 -0.026668 2.12851 0.24379 13.85211 -0.027373 -0.003935 -0.009541 1.54712 5.96271 16.65998 0.005804 0.012898 -0.001638 4.98406 3.92070 13.17157 -0.004357 -0.012629 -0.015033 5.15236 1.01241 16.65998 0.005804 0.012898 -0.001638 1.37883 8.87100 13.17157 -0.004357 -0.012629 -0.015033 1.45986 7.83209 15.55008 -0.034236 0.006058 0.015037 6.05277 2.03441 13.83282 0.052268 0.006290 0.035207 5.06510 2.88179 15.55008 -0.034236 0.006058 0.015037 2.44754 6.98471 13.83282 0.052268 0.006290 0.035207 0.16582 7.09331 15.17679 -0.024845 -0.015925 0.014455 0.24498 2.43609 14.52827 -0.021499 -0.015580 -0.002751 3.77106 2.14302 15.17679 -0.024845 -0.015925 0.014455 3.85022 7.38638 14.52827 -0.021499 -0.015580 -0.002751 1.02965 1.23759 19.79063 -0.008731 -0.040310 -0.014473 1.23610 6.97179 21.65797 -0.003584 0.014863 0.022168 4.63488 6.18788 19.79063 -0.008731 -0.040310 -0.014473 4.84133 2.02149 21.65797 -0.003584 0.014863 0.022168 2.04147 0.11975 20.36460 -0.019659 -0.021292 -0.003088 2.11846 8.21766 21.40230 -0.007231 -0.021410 0.040146 5.64671 5.07005 20.36460 -0.019659 -0.021292 -0.003088 5.72370 3.26737 21.40230 -0.007231 -0.021410 0.040146 0.93430 4.84646 20.54654 -0.024510 0.001162 -0.001508 1.10352 3.14064 22.27005 -0.000494 0.028145 -0.047499 4.53954 -0.10384 20.54654 -0.024510 0.001162 -0.001508 4.70875 8.09093 22.27005 -0.000494 0.028145 -0.047499 1.89036 6.02053 19.97235 -0.009908 -0.011311 0.010694 1.77773 1.95356 21.54529 -0.015174 -0.021321 0.028561 5.49559 1.07024 19.97235 -0.009908 -0.011311 0.010694 5.38296 6.90386 21.54529 -0.015174 -0.021321 0.028561 2.69314 5.53227 23.54012 -0.040201 0.031604 0.021000 2.43671 3.11249 18.89390 0.008196 0.002499 0.002333 6.29838 0.58197 23.54012 -0.040201 0.031604 0.021000 6.04194 8.06278 18.89390 0.008196 0.002499 0.002333 0.16120 -0.53032 23.79103 -0.006890 0.026928 -0.014496 0.44182 7.86014 18.92916 -0.056158 0.068231 0.052003 3.76643 4.41998 23.79103 -0.006890 0.026928 -0.014496 4.04706 2.90985 18.92916 -0.056158 0.068231 0.052003 ----------------------------------------------------------------------------------- total drift: 0.001300 0.000521 0.002991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6208180878 eV energy without entropy= -504.6114634002 energy(sigma->0) = -504.61614074 d Force = 0.2608499E-03[-0.238E-04, 0.545E-03] d Energy = 0.3066283E-03-0.458E-04 d Force =-0.3773669E+01[-0.374E+01,-0.380E+01] d Ewald =-0.3773690E+01 0.213E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2981038E-02 (-0.2039759E+00) number of electron 319.9999979 magnetization augmentation part 24.2856299 magnetization free energy = -0.499347730952E+03 energy without entropy= -0.499338569312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3926778E-02 (-0.4314871E-02) number of electron 319.9999979 magnetization augmentation part 24.2862154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.499351657730E+03 energy without entropy= -0.499342435204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2135049E-03 (-0.7953379E-04) number of electron 319.9999979 magnetization augmentation part 24.2863880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 1.0877 1.5748 free energy = -0.499351444225E+03 energy without entropy= -0.499342204839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4452081E-04 (-0.5822992E-04) number of electron 319.9999979 magnetization augmentation part 24.2866799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.0537 0.9765 0.9765 free energy = -0.499351399704E+03 energy without entropy= -0.499342179880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1028231E-04 (-0.3635802E-04) number of electron 319.9999979 magnetization augmentation part 24.2862605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 2.3241 1.0219 1.0219 0.5224 free energy = -0.499351409987E+03 energy without entropy= -0.499342049653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6529339E-05 (-0.2644314E-04) number of electron 319.9999979 magnetization augmentation part 24.2869119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 2.4546 1.0639 1.0639 0.8072 0.3760 free energy = -0.499351403457E+03 energy without entropy= -0.499342289329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3156994E-05 (-0.2428524E-05) number of electron 319.9999979 magnetization augmentation part 24.2869119 magnetization free energy = -0.499351400300E+03 energy without entropy= -0.499342015051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5463 2 -41.5463 3 -44.5851 4 -44.5851 5 -99.9308 6 -95.9717 7 -99.9308 8 -95.9717 9 -79.7277 10 -75.6386 11 -79.7277 12 -75.6388 13 -79.9446 14 -75.2540 15 -79.9446 16 -75.2536 17 -79.2602 18 -76.1267 19 -79.2602 20 -76.1266 21 -79.6092 22 -75.9100 23 -79.6092 24 -75.9098 25 -78.3804 26 -77.0305 27 -78.3804 28 -77.0305 29 -78.5543 30 -76.5461 31 -78.5543 32 -76.5461 33 -77.5074 34 -77.2984 35 -77.5074 36 -77.2984 37 -80.6544 38 -80.6379 39 -80.6544 40 -80.6379 41 -80.5261 42 -80.8364 43 -80.5261 44 -80.8364 45 -81.7192 46 -79.8526 47 -81.7192 48 -79.8526 49 -42.3162 50 -39.4606 51 -42.3162 52 -39.4606 53 -42.1343 54 -40.2801 55 -42.1343 56 -40.2801 57 -42.3625 58 -39.7785 59 -42.3625 60 -39.7785 61 -42.1708 62 -39.6990 63 -42.1708 64 -39.6990 65 -41.2638 66 -39.5802 67 -41.2638 68 -39.5802 69 -40.0832 70 -41.0437 71 -40.0832 72 -41.0437 73 -43.4780 74 -44.1575 75 -43.4780 76 -44.1575 77 -43.9394 78 -43.8466 79 -43.9394 80 -43.8466 81 -43.6043 82 -44.9104 83 -43.6043 84 -44.9104 85 -43.4191 86 -43.8916 87 -43.4191 88 -43.8916 89 -45.5973 90 -43.2327 91 -45.5974 92 -43.2327 93 -45.4840 94 -43.1240 95 -45.4840 96 -43.1240 E-fermi : -1.7928 XC(G=0): -4.2981 alpha+bet : -3.1374 Fermi energy: -1.7927783949 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3824 2.00000 2 -28.3648 2.00000 3 -26.4092 2.00000 4 -26.4014 2.00000 5 -25.6735 2.00000 6 -25.6265 2.00000 7 -25.4303 2.00000 8 -25.4004 2.00000 9 -25.2987 2.00000 10 -25.1254 2.00000 11 -24.9780 2.00000 12 -24.9747 2.00000 13 -24.5274 2.00000 14 -24.5269 2.00000 15 -24.3856 2.00000 16 -24.3645 2.00000 17 -24.2228 2.00000 18 -24.2110 2.00000 19 -24.1914 2.00000 20 -24.1876 2.00000 21 -24.0160 2.00000 22 -23.8971 2.00000 23 -23.3139 2.00000 24 -23.2984 2.00000 25 -23.1268 2.00000 26 -23.1170 2.00000 27 -22.1556 2.00000 28 -22.1536 2.00000 29 -21.7844 2.00000 30 -21.7810 2.00000 31 -21.5584 2.00000 32 -21.4743 2.00000 33 -21.2188 2.00000 34 -21.1197 2.00000 35 -20.3092 2.00000 36 -20.2593 2.00000 37 -20.2359 2.00000 38 -20.2021 2.00000 39 -20.0657 2.00000 40 -19.9883 2.00000 41 -14.7096 2.00000 42 -14.2947 2.00000 43 -14.2628 2.00000 44 -14.2621 2.00000 45 -13.7319 2.00000 46 -13.5931 2.00000 47 -13.2778 2.00000 48 -13.2644 2.00000 49 -13.1698 2.00000 50 -12.8950 2.00000 51 -12.8562 2.00000 52 -12.7214 2.00000 53 -12.6441 2.00000 54 -12.5624 2.00000 55 -11.9430 2.00000 56 -11.7680 2.00000 57 -11.5908 2.00000 58 -11.4835 2.00000 59 -11.4629 2.00000 60 -11.3339 2.00000 61 -11.2597 2.00000 62 -11.0981 2.00000 63 -11.0193 2.00000 64 -11.0032 2.00000 65 -10.8033 2.00000 66 -10.8033 2.00000 67 -10.6277 2.00000 68 -10.6053 2.00000 69 -10.4680 2.00000 70 -10.4006 2.00000 71 -10.2885 2.00000 72 -10.1314 2.00000 73 -10.0192 2.00000 74 -9.9908 2.00000 75 -9.9430 2.00000 76 -9.9277 2.00000 77 -9.9150 2.00000 78 -9.7366 2.00000 79 -9.6576 2.00000 80 -9.6509 2.00000 81 -9.6330 2.00000 82 -9.5081 2.00000 83 -9.5020 2.00000 84 -9.3912 2.00000 85 -9.1349 2.00000 86 -8.7563 2.00000 87 -8.6608 2.00000 88 -8.5613 2.00000 89 -8.5046 2.00000 90 -8.3993 2.00000 91 -8.3707 2.00000 92 -8.3235 2.00000 93 -8.3042 2.00000 94 -8.2433 2.00000 95 -8.1272 2.00000 96 -8.1227 2.00000 97 -8.0236 2.00000 98 -8.0021 2.00000 99 -7.9364 2.00000 100 -7.8590 2.00000 101 -7.8350 2.00000 102 -7.7909 2.00000 103 -7.7851 2.00000 104 -7.7310 2.00000 105 -7.7092 2.00000 106 -7.7012 2.00000 107 -7.6933 2.00000 108 -7.6074 2.00000 109 -7.6042 2.00000 110 -7.5565 2.00000 111 -7.5368 2.00000 112 -7.4343 2.00000 113 -7.4302 2.00000 114 -7.2395 2.00000 115 -7.0769 2.00000 116 -6.9213 2.00000 117 -6.7719 2.00000 118 -6.7510 2.00000 119 -6.7041 2.00000 120 -6.6645 2.00000 121 -6.6478 2.00000 122 -6.6446 2.00000 123 -6.4782 2.00000 124 -6.4215 2.00000 125 -6.2470 2.00000 126 -6.1636 2.00000 127 -6.0565 2.00000 128 -6.0330 2.00000 129 -5.9905 2.00000 130 -5.9663 2.00000 131 -5.9163 2.00000 132 -5.8576 2.00000 133 -5.3746 2.00000 134 -5.2926 2.00000 135 -5.2666 2.00000 136 -5.2060 2.00000 137 -5.0062 2.00000 138 -4.9496 2.00000 139 -4.8361 2.00000 140 -4.7040 2.00000 141 -4.4991 2.00000 142 -4.4297 2.00000 143 -4.3732 2.00000 144 -4.2619 2.00000 145 -4.2105 2.00000 146 -4.1202 2.00000 147 -3.8905 2.00000 148 -3.8652 2.00000 149 -3.7425 2.00000 150 -3.7383 2.00000 151 -3.6419 2.00000 152 -3.6232 2.00000 153 -3.4607 2.00000 154 -3.3717 2.00000 155 -2.4277 2.00000 156 -2.3622 2.00000 157 -2.1814 2.00000 158 -2.0858 2.00000 159 -1.8809 1.98728 160 -1.8490 1.88796 161 -1.7646 0.42531 162 -0.5571 0.00000 163 -0.0523 0.00000 164 0.0177 0.00000 165 0.6389 0.00000 166 1.0335 0.00000 167 1.4696 0.00000 168 1.6248 0.00000 169 1.7765 0.00000 170 1.8831 0.00000 171 2.0215 0.00000 172 2.1637 0.00000 173 2.4524 0.00000 174 2.4558 0.00000 175 2.6726 0.00000 176 2.7099 0.00000 177 2.8197 0.00000 178 2.8948 0.00000 179 2.9335 0.00000 180 3.0479 0.00000 181 3.0575 0.00000 182 3.1558 0.00000 183 3.1823 0.00000 184 3.2438 0.00000 185 3.3180 0.00000 186 3.4575 0.00000 187 3.5280 0.00000 188 3.6394 0.00000 189 3.6983 0.00000 190 3.7894 0.00000 191 3.8422 0.00000 192 3.9901 0.00000 193 4.0174 0.00000 194 4.1478 0.00000 195 4.1495 0.00000 196 4.2351 0.00000 197 4.3282 0.00000 198 4.3531 0.00000 199 4.5065 0.00000 200 4.5505 0.00000 201 4.6708 0.00000 202 4.6917 0.00000 203 4.9314 0.00000 204 4.9526 0.00000 205 5.0238 0.00000 206 5.1387 0.00000 207 5.1446 0.00000 208 5.2369 0.00000 209 5.2900 0.00000 210 5.3550 0.00000 211 5.3860 0.00000 212 5.4596 0.00000 213 5.4692 0.00000 214 5.6026 0.00000 215 5.6423 0.00000 216 5.6640 0.00000 217 5.7115 0.00000 218 5.7252 0.00000 219 5.7908 0.00000 220 5.8705 0.00000 221 5.9366 0.00000 222 5.9379 0.00000 223 5.9995 0.00000 224 6.0303 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3757 2.00000 2 -28.3669 2.00000 3 -26.4070 2.00000 4 -26.4032 2.00000 5 -25.6624 2.00000 6 -25.6389 2.00000 7 -25.4265 2.00000 8 -25.4113 2.00000 9 -25.2564 2.00000 10 -25.1662 2.00000 11 -24.9917 2.00000 12 -24.9912 2.00000 13 -24.5869 2.00000 14 -24.5749 2.00000 15 -24.3795 2.00000 16 -24.3690 2.00000 17 -24.2720 2.00000 18 -24.2618 2.00000 19 -24.0910 2.00000 20 -24.0601 2.00000 21 -23.9777 2.00000 22 -23.8991 2.00000 23 -23.3129 2.00000 24 -23.3051 2.00000 25 -23.1231 2.00000 26 -23.1180 2.00000 27 -22.1525 2.00000 28 -22.1511 2.00000 29 -21.8103 2.00000 30 -21.8098 2.00000 31 -21.5157 2.00000 32 -21.4728 2.00000 33 -21.1884 2.00000 34 -21.1418 2.00000 35 -20.2907 2.00000 36 -20.2606 2.00000 37 -20.2425 2.00000 38 -20.2308 2.00000 39 -20.0395 2.00000 40 -20.0010 2.00000 41 -14.6953 2.00000 42 -14.5129 2.00000 43 -14.2755 2.00000 44 -14.2671 2.00000 45 -13.7264 2.00000 46 -13.6440 2.00000 47 -13.2913 2.00000 48 -13.2244 2.00000 49 -13.0538 2.00000 50 -13.0258 2.00000 51 -12.9613 2.00000 52 -12.8418 2.00000 53 -12.5778 2.00000 54 -12.4144 2.00000 55 -11.8875 2.00000 56 -11.8415 2.00000 57 -11.4908 2.00000 58 -11.4474 2.00000 59 -11.2937 2.00000 60 -11.2330 2.00000 61 -11.1760 2.00000 62 -11.0924 2.00000 63 -10.9830 2.00000 64 -10.9784 2.00000 65 -10.7937 2.00000 66 -10.7014 2.00000 67 -10.6941 2.00000 68 -10.6354 2.00000 69 -10.5153 2.00000 70 -10.4645 2.00000 71 -10.2024 2.00000 72 -10.0907 2.00000 73 -10.0559 2.00000 74 -9.9639 2.00000 75 -9.9238 2.00000 76 -9.9155 2.00000 77 -9.8652 2.00000 78 -9.8482 2.00000 79 -9.7123 2.00000 80 -9.6761 2.00000 81 -9.5899 2.00000 82 -9.5015 2.00000 83 -9.4647 2.00000 84 -9.3648 2.00000 85 -9.0858 2.00000 86 -8.8132 2.00000 87 -8.7180 2.00000 88 -8.5894 2.00000 89 -8.5080 2.00000 90 -8.4246 2.00000 91 -8.3753 2.00000 92 -8.3697 2.00000 93 -8.2237 2.00000 94 -8.2233 2.00000 95 -8.0910 2.00000 96 -8.0733 2.00000 97 -8.0103 2.00000 98 -8.0035 2.00000 99 -7.9959 2.00000 100 -7.9716 2.00000 101 -7.8969 2.00000 102 -7.8899 2.00000 103 -7.8089 2.00000 104 -7.7776 2.00000 105 -7.6957 2.00000 106 -7.6609 2.00000 107 -7.6542 2.00000 108 -7.5979 2.00000 109 -7.5668 2.00000 110 -7.5254 2.00000 111 -7.5198 2.00000 112 -7.4985 2.00000 113 -7.3926 2.00000 114 -7.3599 2.00000 115 -6.9989 2.00000 116 -6.9692 2.00000 117 -6.7645 2.00000 118 -6.7601 2.00000 119 -6.7003 2.00000 120 -6.6759 2.00000 121 -6.6521 2.00000 122 -6.6188 2.00000 123 -6.3633 2.00000 124 -6.3588 2.00000 125 -6.2323 2.00000 126 -6.2053 2.00000 127 -6.1782 2.00000 128 -6.0772 2.00000 129 -5.9956 2.00000 130 -5.9843 2.00000 131 -5.9573 2.00000 132 -5.9497 2.00000 133 -5.3965 2.00000 134 -5.3443 2.00000 135 -5.2463 2.00000 136 -5.2030 2.00000 137 -4.9824 2.00000 138 -4.9536 2.00000 139 -4.8267 2.00000 140 -4.7615 2.00000 141 -4.4778 2.00000 142 -4.4547 2.00000 143 -4.3136 2.00000 144 -4.2691 2.00000 145 -4.2153 2.00000 146 -4.1864 2.00000 147 -3.8910 2.00000 148 -3.8884 2.00000 149 -3.7257 2.00000 150 -3.7159 2.00000 151 -3.6480 2.00000 152 -3.6450 2.00000 153 -3.4282 2.00000 154 -3.3830 2.00000 155 -2.4010 2.00000 156 -2.3695 2.00000 157 -2.1538 2.00000 158 -2.1068 2.00000 159 -1.8796 1.98593 160 -1.8639 1.95583 161 -1.4185 0.00000 162 -0.6733 0.00000 163 0.0414 0.00000 164 0.2315 0.00000 165 0.4710 0.00000 166 0.9437 0.00000 167 1.1952 0.00000 168 1.5188 0.00000 169 1.6347 0.00000 170 1.8165 0.00000 171 2.1396 0.00000 172 2.3125 0.00000 173 2.4038 0.00000 174 2.5004 0.00000 175 2.6250 0.00000 176 2.7113 0.00000 177 2.7871 0.00000 178 2.8951 0.00000 179 3.0879 0.00000 180 3.1351 0.00000 181 3.2276 0.00000 182 3.2612 0.00000 183 3.3134 0.00000 184 3.3160 0.00000 185 3.3448 0.00000 186 3.4066 0.00000 187 3.4775 0.00000 188 3.6523 0.00000 189 3.7628 0.00000 190 3.8146 0.00000 191 3.8559 0.00000 192 3.9688 0.00000 193 4.0609 0.00000 194 4.1283 0.00000 195 4.1421 0.00000 196 4.3725 0.00000 197 4.4587 0.00000 198 4.5063 0.00000 199 4.5615 0.00000 200 4.6437 0.00000 201 4.7135 0.00000 202 4.7384 0.00000 203 4.8244 0.00000 204 4.8684 0.00000 205 4.8949 0.00000 206 5.0134 0.00000 207 5.0632 0.00000 208 5.1711 0.00000 209 5.1773 0.00000 210 5.3303 0.00000 211 5.4059 0.00000 212 5.4365 0.00000 213 5.4813 0.00000 214 5.5142 0.00000 215 5.5918 0.00000 216 5.6000 0.00000 217 5.6713 0.00000 218 5.8048 0.00000 219 5.8154 0.00000 220 5.8989 0.00000 221 5.9157 0.00000 222 5.9276 0.00000 223 6.0023 0.00000 224 6.0873 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3736 2.00000 2 -28.3736 2.00000 3 -26.4053 2.00000 4 -26.4053 2.00000 5 -25.6459 2.00000 6 -25.6459 2.00000 7 -25.4497 2.00000 8 -25.4497 2.00000 9 -25.1565 2.00000 10 -25.1565 2.00000 11 -25.0055 2.00000 12 -25.0055 2.00000 13 -24.5270 2.00000 14 -24.5270 2.00000 15 -24.3752 2.00000 16 -24.3751 2.00000 17 -24.2158 2.00000 18 -24.2158 2.00000 19 -24.1933 2.00000 20 -24.1933 2.00000 21 -23.9497 2.00000 22 -23.9497 2.00000 23 -23.3062 2.00000 24 -23.3062 2.00000 25 -23.1226 2.00000 26 -23.1226 2.00000 27 -22.1547 2.00000 28 -22.1547 2.00000 29 -21.7837 2.00000 30 -21.7837 2.00000 31 -21.5146 2.00000 32 -21.5146 2.00000 33 -21.1733 2.00000 34 -21.1733 2.00000 35 -20.2798 2.00000 36 -20.2797 2.00000 37 -20.2190 2.00000 38 -20.2189 2.00000 39 -20.0281 2.00000 40 -20.0281 2.00000 41 -14.5511 2.00000 42 -14.5511 2.00000 43 -14.2717 2.00000 44 -14.2717 2.00000 45 -13.4728 2.00000 46 -13.4728 2.00000 47 -13.3724 2.00000 48 -13.3724 2.00000 49 -13.0535 2.00000 50 -13.0535 2.00000 51 -12.8003 2.00000 52 -12.8003 2.00000 53 -12.6656 2.00000 54 -12.6656 2.00000 55 -11.7560 2.00000 56 -11.7560 2.00000 57 -11.5420 2.00000 58 -11.5420 2.00000 59 -11.3693 2.00000 60 -11.3693 2.00000 61 -11.2433 2.00000 62 -11.2433 2.00000 63 -10.9808 2.00000 64 -10.9808 2.00000 65 -10.7512 2.00000 66 -10.7511 2.00000 67 -10.6588 2.00000 68 -10.6588 2.00000 69 -10.5786 2.00000 70 -10.5786 2.00000 71 -10.1709 2.00000 72 -10.1709 2.00000 73 -9.9711 2.00000 74 -9.9711 2.00000 75 -9.9251 2.00000 76 -9.9251 2.00000 77 -9.7313 2.00000 78 -9.7313 2.00000 79 -9.6424 2.00000 80 -9.6424 2.00000 81 -9.6400 2.00000 82 -9.6399 2.00000 83 -9.4769 2.00000 84 -9.4769 2.00000 85 -8.9453 2.00000 86 -8.9452 2.00000 87 -8.5797 2.00000 88 -8.5797 2.00000 89 -8.4563 2.00000 90 -8.4563 2.00000 91 -8.3491 2.00000 92 -8.3491 2.00000 93 -8.3115 2.00000 94 -8.3115 2.00000 95 -8.0974 2.00000 96 -8.0973 2.00000 97 -8.0065 2.00000 98 -8.0065 2.00000 99 -7.9079 2.00000 100 -7.9079 2.00000 101 -7.8584 2.00000 102 -7.8584 2.00000 103 -7.7239 2.00000 104 -7.7239 2.00000 105 -7.6737 2.00000 106 -7.6737 2.00000 107 -7.6045 2.00000 108 -7.6045 2.00000 109 -7.5630 2.00000 110 -7.5630 2.00000 111 -7.5035 2.00000 112 -7.5034 2.00000 113 -7.3631 2.00000 114 -7.3631 2.00000 115 -7.0615 2.00000 116 -7.0615 2.00000 117 -6.8187 2.00000 118 -6.8187 2.00000 119 -6.7003 2.00000 120 -6.7003 2.00000 121 -6.6011 2.00000 122 -6.6010 2.00000 123 -6.4088 2.00000 124 -6.4088 2.00000 125 -6.1334 2.00000 126 -6.1334 2.00000 127 -6.0879 2.00000 128 -6.0879 2.00000 129 -6.0006 2.00000 130 -6.0006 2.00000 131 -5.8878 2.00000 132 -5.8878 2.00000 133 -5.3137 2.00000 134 -5.3137 2.00000 135 -5.2397 2.00000 136 -5.2397 2.00000 137 -4.9806 2.00000 138 -4.9806 2.00000 139 -4.7588 2.00000 140 -4.7588 2.00000 141 -4.4544 2.00000 142 -4.4544 2.00000 143 -4.3055 2.00000 144 -4.3055 2.00000 145 -4.2083 2.00000 146 -4.2083 2.00000 147 -3.8831 2.00000 148 -3.8830 2.00000 149 -3.7109 2.00000 150 -3.7108 2.00000 151 -3.6662 2.00000 152 -3.6662 2.00000 153 -3.4094 2.00000 154 -3.4094 2.00000 155 -2.3884 2.00000 156 -2.3884 2.00000 157 -2.1333 2.00000 158 -2.1332 2.00000 159 -1.8691 1.96915 160 -1.8690 1.96882 161 -1.3611 0.00000 162 -1.3611 0.00000 163 0.2998 0.00000 164 0.2998 0.00000 165 1.0966 0.00000 166 1.0966 0.00000 167 1.1823 0.00000 168 1.1823 0.00000 169 1.6944 0.00000 170 1.6944 0.00000 171 2.0092 0.00000 172 2.0092 0.00000 173 2.4554 0.00000 174 2.4554 0.00000 175 2.7106 0.00000 176 2.7106 0.00000 177 2.9232 0.00000 178 2.9232 0.00000 179 3.0918 0.00000 180 3.0918 0.00000 181 3.1812 0.00000 182 3.1812 0.00000 183 3.2614 0.00000 184 3.2614 0.00000 185 3.3556 0.00000 186 3.3556 0.00000 187 3.5950 0.00000 188 3.5950 0.00000 189 3.7080 0.00000 190 3.7080 0.00000 191 3.9581 0.00000 192 3.9582 0.00000 193 4.2218 0.00000 194 4.2218 0.00000 195 4.2945 0.00000 196 4.2945 0.00000 197 4.4297 0.00000 198 4.4297 0.00000 199 4.5001 0.00000 200 4.5001 0.00000 201 4.7162 0.00000 202 4.7162 0.00000 203 4.8227 0.00000 204 4.8227 0.00000 205 4.9546 0.00000 206 4.9547 0.00000 207 5.0606 0.00000 208 5.0606 0.00000 209 5.1001 0.00000 210 5.1001 0.00000 211 5.3409 0.00000 212 5.3409 0.00000 213 5.4534 0.00000 214 5.4535 0.00000 215 5.6156 0.00000 216 5.6156 0.00000 217 5.7135 0.00000 218 5.7135 0.00000 219 5.7332 0.00000 220 5.7332 0.00000 221 5.8689 0.00000 222 5.8689 0.00000 223 5.9169 0.00000 224 5.9169 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3721 2.00000 2 -28.3704 2.00000 3 -26.4054 2.00000 4 -26.4047 2.00000 5 -25.6538 2.00000 6 -25.6325 2.00000 7 -25.4600 2.00000 8 -25.4513 2.00000 9 -25.1608 2.00000 10 -25.1392 2.00000 11 -25.0576 2.00000 12 -24.9814 2.00000 13 -24.5937 2.00000 14 -24.5843 2.00000 15 -24.3746 2.00000 16 -24.3739 2.00000 17 -24.2699 2.00000 18 -24.2628 2.00000 19 -24.0905 2.00000 20 -24.0581 2.00000 21 -23.9632 2.00000 22 -23.9092 2.00000 23 -23.3107 2.00000 24 -23.3070 2.00000 25 -23.1258 2.00000 26 -23.1159 2.00000 27 -22.1522 2.00000 28 -22.1514 2.00000 29 -21.8172 2.00000 30 -21.8076 2.00000 31 -21.5066 2.00000 32 -21.4699 2.00000 33 -21.1973 2.00000 34 -21.1402 2.00000 35 -20.2898 2.00000 36 -20.2674 2.00000 37 -20.2374 2.00000 38 -20.2302 2.00000 39 -20.0436 2.00000 40 -19.9965 2.00000 41 -14.6390 2.00000 42 -14.6075 2.00000 43 -14.2777 2.00000 44 -14.2658 2.00000 45 -13.6267 2.00000 46 -13.5086 2.00000 47 -13.3429 2.00000 48 -13.3244 2.00000 49 -13.0956 2.00000 50 -13.0853 2.00000 51 -12.9281 2.00000 52 -12.8713 2.00000 53 -12.6064 2.00000 54 -12.4356 2.00000 55 -11.7676 2.00000 56 -11.6500 2.00000 57 -11.5576 2.00000 58 -11.5386 2.00000 59 -11.3465 2.00000 60 -11.2448 2.00000 61 -11.1866 2.00000 62 -11.0571 2.00000 63 -10.9901 2.00000 64 -10.9456 2.00000 65 -10.7824 2.00000 66 -10.7377 2.00000 67 -10.7348 2.00000 68 -10.6517 2.00000 69 -10.5299 2.00000 70 -10.4826 2.00000 71 -10.1356 2.00000 72 -10.0794 2.00000 73 -9.9977 2.00000 74 -9.9828 2.00000 75 -9.9468 2.00000 76 -9.9106 2.00000 77 -9.8727 2.00000 78 -9.8005 2.00000 79 -9.6931 2.00000 80 -9.6277 2.00000 81 -9.6061 2.00000 82 -9.5584 2.00000 83 -9.4468 2.00000 84 -9.4149 2.00000 85 -9.0193 2.00000 86 -8.9902 2.00000 87 -8.6875 2.00000 88 -8.5846 2.00000 89 -8.4859 2.00000 90 -8.4852 2.00000 91 -8.4237 2.00000 92 -8.3386 2.00000 93 -8.2269 2.00000 94 -8.1786 2.00000 95 -8.1443 2.00000 96 -8.0425 2.00000 97 -8.0224 2.00000 98 -8.0005 2.00000 99 -7.9836 2.00000 100 -7.9810 2.00000 101 -7.8793 2.00000 102 -7.8483 2.00000 103 -7.7595 2.00000 104 -7.7397 2.00000 105 -7.7173 2.00000 106 -7.6770 2.00000 107 -7.6180 2.00000 108 -7.5650 2.00000 109 -7.5384 2.00000 110 -7.5141 2.00000 111 -7.5026 2.00000 112 -7.4668 2.00000 113 -7.4159 2.00000 114 -7.3393 2.00000 115 -7.1218 2.00000 116 -7.0198 2.00000 117 -6.8852 2.00000 118 -6.7477 2.00000 119 -6.6974 2.00000 120 -6.6857 2.00000 121 -6.6199 2.00000 122 -6.5482 2.00000 123 -6.4265 2.00000 124 -6.2585 2.00000 125 -6.2207 2.00000 126 -6.2129 2.00000 127 -6.1731 2.00000 128 -6.1336 2.00000 129 -5.9965 2.00000 130 -5.9930 2.00000 131 -5.9569 2.00000 132 -5.9381 2.00000 133 -5.4254 2.00000 134 -5.3077 2.00000 135 -5.2348 2.00000 136 -5.1821 2.00000 137 -4.9604 2.00000 138 -4.9579 2.00000 139 -4.8311 2.00000 140 -4.7914 2.00000 141 -4.4997 2.00000 142 -4.4150 2.00000 143 -4.3380 2.00000 144 -4.2773 2.00000 145 -4.2061 2.00000 146 -4.1774 2.00000 147 -3.8962 2.00000 148 -3.8777 2.00000 149 -3.7537 2.00000 150 -3.6899 2.00000 151 -3.6708 2.00000 152 -3.6487 2.00000 153 -3.4113 2.00000 154 -3.3843 2.00000 155 -2.4180 2.00000 156 -2.3627 2.00000 157 -2.1579 2.00000 158 -2.0964 2.00000 159 -1.8734 1.97739 160 -1.8660 1.96159 161 -1.1213 0.00000 162 -1.0422 0.00000 163 -0.0857 0.00000 164 0.0631 0.00000 165 0.7803 0.00000 166 0.9915 0.00000 167 1.3833 0.00000 168 1.5710 0.00000 169 1.8246 0.00000 170 1.8891 0.00000 171 2.0300 0.00000 172 2.0766 0.00000 173 2.5128 0.00000 174 2.5265 0.00000 175 2.6043 0.00000 176 2.7457 0.00000 177 2.8069 0.00000 178 2.8221 0.00000 179 3.0043 0.00000 180 3.0457 0.00000 181 3.1828 0.00000 182 3.2092 0.00000 183 3.2567 0.00000 184 3.3080 0.00000 185 3.3601 0.00000 186 3.3667 0.00000 187 3.6021 0.00000 188 3.6087 0.00000 189 3.7004 0.00000 190 3.7226 0.00000 191 3.8296 0.00000 192 3.8357 0.00000 193 4.0958 0.00000 194 4.1766 0.00000 195 4.2981 0.00000 196 4.3215 0.00000 197 4.4221 0.00000 198 4.4769 0.00000 199 4.5640 0.00000 200 4.6087 0.00000 201 4.7195 0.00000 202 4.8329 0.00000 203 4.8525 0.00000 204 4.9469 0.00000 205 4.9731 0.00000 206 4.9768 0.00000 207 5.0275 0.00000 208 5.1626 0.00000 209 5.2487 0.00000 210 5.3131 0.00000 211 5.4066 0.00000 212 5.4111 0.00000 213 5.4867 0.00000 214 5.5152 0.00000 215 5.5746 0.00000 216 5.6281 0.00000 217 5.6849 0.00000 218 5.6931 0.00000 219 5.7722 0.00000 220 5.8303 0.00000 221 5.8509 0.00000 222 5.9081 0.00000 223 5.9783 0.00000 224 5.9784 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.682 30.958 -0.003 0.011 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.916 -0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 -0.000 6.917 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.916 -0.001 0.002 10.348 -0.002 -0.006 10.350 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.570 0.003 -0.004 -0.013 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.001 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.008 -0.042 0.022 -0.002 0.005 -0.004 0.007 0.015 -0.010 -0.019 0.022 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.007 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.000 -0.014 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.002 0.002 0.002 0.017 -0.008 0.022 -0.002 0.004 -0.011 0.118 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.002 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.019 0.001 -0.000 0.017 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.008 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.27122 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78925.25332 79156.28884-85708.83275 -332.90002 489.61886 157.29657 Hartree 83706.26357 83979.29097-78037.47929 -138.94870 231.00282 119.08171 E(xc) -1470.19602 -1470.23669 -1473.32295 -0.92997 1.38768 0.28660 Local ************************159390.45183 425.54384 -659.88716 -276.72616 n-local -843.73680 -836.75904 -854.09319 -2.77335 1.69102 0.71827 augment 206.38333 210.12740 219.41651 2.97722 -4.02690 0.14602 Kinetic 6058.06357 6097.69075 6254.35508 46.83702 -59.74892 -0.92646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72654 -6.68145 -5.86040 0.03610 0.11765 -0.04863 ------------------------------------------------------------------------------------- Total 2.93888 -2.11998 -2.62652 -0.15785 0.15506 -0.17209 in kB 2.53685 -1.82997 -2.26722 -0.13626 0.13384 -0.14855 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.329E+01 0.148E+00 0.147E+03 -.255E+01 0.158E+00 -.149E+03 -.783E+00 -.320E+00 0.142E+01 -.369E-04 -.245E-03 -.379E-02 0.329E+01 0.148E+00 0.147E+03 -.255E+01 0.158E+00 -.149E+03 -.783E+00 -.320E+00 0.142E+01 -.101E-03 0.661E-04 -.378E-02 0.143E+01 -.222E+01 -.278E+03 -.174E+01 0.165E+01 0.277E+03 0.314E+00 0.610E+00 0.122E+01 0.137E-03 -.136E-04 -.341E-02 0.143E+01 -.222E+01 -.278E+03 -.174E+01 0.165E+01 0.277E+03 0.314E+00 0.610E+00 0.122E+01 0.136E-03 -.666E-05 -.341E-02 -.729E+01 -.988E+01 -.290E+03 0.584E+01 0.115E+02 0.285E+03 0.143E+01 -.158E+01 0.550E+01 -.717E-03 0.143E-03 -.104E-01 0.424E+01 0.314E+01 0.994E+03 -.581E+01 -.584E+01 -.100E+04 0.156E+01 0.272E+01 0.619E+01 -.473E-03 0.474E-04 -.770E-02 -.729E+01 -.988E+01 -.290E+03 0.584E+01 0.115E+02 0.285E+03 0.143E+01 -.158E+01 0.550E+01 -.704E-03 0.196E-03 -.104E-01 0.424E+01 0.314E+01 0.994E+03 -.581E+01 -.584E+01 -.100E+04 0.156E+01 0.272E+01 0.619E+01 -.376E-03 0.331E-03 -.104E-01 -.185E+03 0.104E+03 -.191E+03 0.220E+03 -.125E+03 0.181E+03 -.352E+02 0.208E+02 0.954E+01 0.140E-02 0.155E-02 -.102E-01 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.276E+02 0.165E+02 0.758E-03 -.769E-02 -.490E-02 -.185E+03 0.104E+03 -.191E+03 0.220E+03 -.125E+03 0.181E+03 -.352E+02 0.208E+02 0.954E+01 0.140E-02 0.153E-02 -.103E-01 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.276E+02 0.165E+02 -.786E-03 -.519E-02 -.471E-02 -.318E+02 -.974E+02 -.840E+03 0.355E+02 0.110E+03 0.872E+03 -.381E+01 -.123E+02 -.316E+02 0.153E-02 0.240E-03 -.785E-02 -.843E+01 0.229E+03 0.126E+04 0.996E+01 -.270E+03 -.130E+04 -.150E+01 0.410E+02 0.347E+02 0.130E-02 -.356E-02 0.478E-02 -.318E+02 -.974E+02 -.840E+03 0.355E+02 0.110E+03 0.872E+03 -.381E+01 -.123E+02 -.316E+02 0.153E-02 0.269E-03 -.783E-02 -.843E+01 0.229E+03 0.126E+04 0.996E+01 -.270E+03 -.130E+04 -.150E+01 0.410E+02 0.347E+02 0.107E-02 -.772E-03 0.549E-02 0.870E+01 -.189E+03 0.664E+02 -.111E+02 0.227E+03 -.100E+03 0.247E+01 -.378E+02 0.336E+02 -.115E-03 0.270E-02 -.619E-02 0.579E+02 0.103E+03 0.489E+03 -.631E+02 -.117E+03 -.459E+03 0.523E+01 0.134E+02 -.297E+02 0.577E-04 0.632E-03 -.107E-01 0.870E+01 -.189E+03 0.664E+02 -.111E+02 0.227E+03 -.100E+03 0.247E+01 -.378E+02 0.336E+02 -.836E-04 0.284E-02 -.617E-02 0.579E+02 0.103E+03 0.489E+03 -.631E+02 -.117E+03 -.459E+03 0.523E+01 0.134E+02 -.297E+02 0.616E-03 0.227E-02 -.139E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.539E+01 0.487E-03 0.157E-02 -.749E-02 -.238E+03 -.987E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.735E+01 -.120E-02 -.116E-02 -.451E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.539E+01 0.500E-03 0.159E-02 -.741E-02 -.238E+03 -.987E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.735E+01 -.317E-02 -.262E-02 -.509E-02 -.141E+02 -.234E+02 0.219E+03 0.435E+01 0.248E+02 -.257E+03 0.972E+01 -.139E+01 0.385E+02 -.120E-02 -.335E-02 -.788E-02 0.191E+02 0.360E+02 0.589E+03 -.108E+02 -.469E+02 -.562E+03 -.831E+01 0.108E+02 -.265E+02 0.185E-02 -.278E-02 -.160E-01 -.141E+02 -.234E+02 0.219E+03 0.435E+01 0.248E+02 -.257E+03 0.972E+01 -.139E+01 0.385E+02 -.115E-02 -.306E-02 -.801E-02 0.191E+02 0.360E+02 0.589E+03 -.108E+02 -.469E+02 -.562E+03 -.831E+01 0.108E+02 -.265E+02 0.100E-02 -.104E-02 -.156E-01 -.356E+02 0.302E+02 0.735E+02 0.732E+02 -.381E+02 -.546E+02 -.376E+02 0.779E+01 -.189E+02 -.364E-02 0.858E-02 -.145E-01 0.513E+02 -.565E+02 0.765E+03 -.760E+02 0.663E+02 -.756E+03 0.247E+02 -.975E+01 -.852E+01 0.152E-02 -.373E-02 -.664E-02 -.356E+02 0.302E+02 0.735E+02 0.732E+02 -.381E+02 -.546E+02 -.376E+02 0.779E+01 -.189E+02 -.355E-02 0.826E-02 -.143E-01 0.513E+02 -.565E+02 0.765E+03 -.760E+02 0.663E+02 -.756E+03 0.247E+02 -.975E+01 -.852E+01 0.916E-03 -.616E-02 -.643E-02 0.519E+02 -.274E+02 0.180E+03 -.731E+02 0.404E+02 -.151E+03 0.212E+02 -.131E+02 -.291E+02 0.247E-02 -.301E-02 -.113E-01 -.567E+02 -.853E+01 0.509E+03 0.420E+02 -.589E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 -.760E-03 0.107E-02 -.137E-01 0.519E+02 -.274E+02 0.180E+03 -.731E+02 0.404E+02 -.151E+03 0.212E+02 -.131E+02 -.291E+02 0.242E-02 -.280E-02 -.105E-01 -.567E+02 -.853E+01 0.509E+03 0.420E+02 -.589E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 -.136E-02 0.122E-02 -.149E-01 0.810E+01 0.565E-01 -.747E+03 -.256E+02 0.739E+00 0.774E+03 0.175E+02 -.769E+00 -.269E+02 0.507E-02 -.857E-03 -.102E-01 0.160E+02 0.606E+01 -.108E+04 -.331E+02 0.127E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 -.138E-03 -.283E-02 -.944E-02 0.810E+01 0.565E-01 -.747E+03 -.256E+02 0.739E+00 0.774E+03 0.175E+02 -.769E+00 -.269E+02 0.506E-02 -.829E-03 -.102E-01 0.160E+02 0.606E+01 -.108E+04 -.331E+02 0.127E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 -.133E-03 -.282E-02 -.943E-02 0.365E+01 0.899E+00 -.802E+03 0.108E+02 0.145E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 0.434E-02 0.361E-02 -.115E-01 -.315E+02 0.180E+02 -.106E+04 0.673E+02 -.100E+02 0.108E+04 -.358E+02 -.796E+01 -.129E+02 -.287E-02 0.498E-02 -.870E-02 0.365E+01 0.899E+00 -.802E+03 0.108E+02 0.145E+01 0.830E+03 -.145E+02 -.231E+01 -.273E+02 0.435E-02 0.358E-02 -.115E-01 -.315E+02 0.180E+02 -.106E+04 0.673E+02 -.100E+02 0.108E+04 -.358E+02 -.796E+01 -.129E+02 -.287E-02 0.497E-02 -.871E-02 -.223E+02 -.441E+02 -.109E+04 0.423E+02 0.550E+02 0.106E+04 -.200E+02 -.110E+02 0.356E+02 0.537E-02 -.162E-02 -.101E-01 0.554E+01 -.857E+01 -.417E+03 -.411E+01 0.204E+02 0.442E+03 -.142E+01 -.119E+02 -.257E+02 0.291E-02 -.110E-02 -.117E-01 -.223E+02 -.441E+02 -.109E+04 0.423E+02 0.550E+02 0.106E+04 -.200E+02 -.110E+02 0.356E+02 0.537E-02 -.162E-02 -.101E-01 0.554E+01 -.857E+01 -.417E+03 -.411E+01 0.204E+02 0.442E+03 -.142E+01 -.119E+02 -.257E+02 0.292E-02 -.114E-02 -.118E-01 0.135E+02 -.434E+02 -.317E+02 -.158E+02 0.489E+02 0.375E+02 0.226E+01 -.544E+01 -.582E+01 0.372E-05 -.107E-03 -.165E-02 0.257E+01 0.155E+02 0.175E+03 -.780E+00 -.186E+02 -.180E+03 -.177E+01 0.304E+01 0.486E+01 0.564E-03 -.525E-03 -.197E-02 0.135E+02 -.434E+02 -.317E+02 -.158E+02 0.489E+02 0.375E+02 0.226E+01 -.544E+01 -.582E+01 0.739E-05 -.888E-04 -.168E-02 0.257E+01 0.155E+02 0.175E+03 -.780E+00 -.186E+02 -.180E+03 -.177E+01 0.304E+01 0.486E+01 0.234E-03 -.615E-04 -.169E-02 -.457E+02 0.346E+02 -.127E+01 0.514E+02 -.395E+02 0.450E+01 -.569E+01 0.499E+01 -.321E+01 -.570E-04 -.686E-04 -.171E-02 0.391E+02 -.221E+02 0.129E+03 -.443E+02 0.271E+02 -.131E+03 0.513E+01 -.500E+01 0.187E+01 0.147E-03 -.129E-03 -.195E-02 -.457E+02 0.346E+02 -.127E+01 0.514E+02 -.395E+02 0.450E+01 -.569E+01 0.499E+01 -.321E+01 -.481E-04 -.223E-04 -.172E-02 0.391E+02 -.221E+02 0.129E+03 -.443E+02 0.271E+02 -.131E+03 0.513E+01 -.500E+01 0.187E+01 0.800E-04 0.175E-03 -.212E-02 0.516E+02 0.529E+02 0.515E+02 -.573E+02 -.584E+02 -.541E+02 0.566E+01 0.552E+01 0.265E+01 -.212E-03 0.322E-03 -.198E-02 -.365E+02 -.222E+02 0.114E+03 0.428E+02 0.258E+02 -.114E+03 -.627E+01 -.363E+01 -.588E+00 0.188E-03 0.966E-04 -.182E-02 0.516E+02 0.529E+02 0.515E+02 -.573E+02 -.584E+02 -.541E+02 0.566E+01 0.552E+01 0.265E+01 -.204E-03 0.259E-03 -.197E-02 -.365E+02 -.222E+02 0.114E+03 0.428E+02 0.258E+02 -.114E+03 -.627E+01 -.363E+01 -.588E+00 0.561E-04 -.204E-03 -.161E-02 0.338E+02 -.598E+02 0.225E+02 -.373E+02 0.671E+02 -.232E+02 0.348E+01 -.731E+01 0.700E+00 0.806E-04 -.201E-03 -.196E-02 -.106E+02 0.253E+02 0.191E+03 0.114E+02 -.311E+02 -.196E+03 -.776E+00 0.576E+01 0.455E+01 0.263E-05 -.487E-03 -.113E-02 0.338E+02 -.598E+02 0.225E+02 -.373E+02 0.671E+02 -.232E+02 0.348E+01 -.731E+01 0.700E+00 0.883E-04 -.237E-03 -.192E-02 -.106E+02 0.253E+02 0.191E+03 0.114E+02 -.311E+02 -.196E+03 -.776E+00 0.576E+01 0.455E+01 -.161E-03 -.111E-02 -.117E-02 -.681E+02 -.119E+02 0.670E+02 0.756E+02 0.123E+02 -.694E+02 -.753E+01 -.401E+00 0.242E+01 -.633E-04 -.227E-03 -.201E-02 -.192E+01 -.222E+01 0.159E+03 -.102E+01 0.270E+01 -.163E+03 0.299E+01 -.463E+00 0.451E+01 -.396E-03 0.114E-03 -.185E-02 -.681E+02 -.119E+02 0.670E+02 0.756E+02 0.123E+02 -.694E+02 -.753E+01 -.401E+00 0.242E+01 -.301E-04 -.178E-03 -.185E-02 -.192E+01 -.222E+01 0.159E+03 -.102E+01 0.270E+01 -.163E+03 0.299E+01 -.463E+00 0.451E+01 -.718E-03 0.146E-03 -.226E-02 0.298E+02 0.303E+02 0.830E+02 -.321E+02 -.345E+02 -.870E+02 0.228E+01 0.417E+01 0.396E+01 0.200E-03 0.105E-04 -.208E-02 -.608E+02 -.371E+02 0.110E+03 0.675E+02 0.412E+02 -.111E+03 -.678E+01 -.415E+01 0.137E+01 -.114E-03 0.688E-04 -.182E-02 0.298E+02 0.303E+02 0.830E+02 -.321E+02 -.345E+02 -.870E+02 0.228E+01 0.417E+01 0.396E+01 0.166E-03 -.456E-04 -.187E-02 -.608E+02 -.371E+02 0.110E+03 0.675E+02 0.412E+02 -.111E+03 -.678E+01 -.415E+01 0.137E+01 -.134E-03 0.193E-04 -.195E-02 0.443E+01 -.174E+02 -.447E+02 -.571E+01 0.214E+02 0.394E+02 0.128E+01 -.404E+01 0.528E+01 0.148E-03 -.775E-04 -.172E-02 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.629E+00 0.747E+01 0.200E+01 -.114E-05 0.334E-05 -.162E-02 0.443E+01 -.174E+02 -.447E+02 -.571E+01 0.214E+02 0.394E+02 0.128E+01 -.404E+01 0.528E+01 0.148E-03 -.732E-04 -.173E-02 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.629E+00 0.747E+01 0.200E+01 -.100E-05 0.344E-05 -.162E-02 -.498E+02 0.136E+02 -.991E+02 0.559E+02 -.174E+02 0.975E+02 -.615E+01 0.380E+01 0.156E+01 -.114E-03 0.155E-03 -.164E-02 -.476E+02 -.162E+02 -.141E+03 0.534E+02 0.184E+02 0.137E+03 -.578E+01 -.218E+01 0.362E+01 -.739E-05 -.652E-04 -.166E-02 -.498E+02 0.136E+02 -.991E+02 0.559E+02 -.174E+02 0.975E+02 -.615E+01 0.380E+01 0.156E+01 -.113E-03 0.160E-03 -.164E-02 -.476E+02 -.162E+02 -.141E+03 0.534E+02 0.184E+02 0.137E+03 -.578E+01 -.218E+01 0.362E+01 -.749E-05 -.631E-04 -.166E-02 0.417E+02 0.183E+02 -.110E+03 -.473E+02 -.222E+02 0.109E+03 0.555E+01 0.397E+01 0.149E+01 -.159E-03 -.251E-05 -.179E-02 0.727E+02 -.293E+02 -.200E+03 -.803E+02 0.324E+02 0.202E+03 0.754E+01 -.315E+01 -.172E+01 0.326E-05 0.147E-03 -.142E-02 0.417E+02 0.183E+02 -.110E+03 -.473E+02 -.222E+02 0.109E+03 0.555E+01 0.397E+01 0.149E+01 -.159E-03 -.734E-05 -.179E-02 0.727E+02 -.293E+02 -.200E+03 -.803E+02 0.324E+02 0.202E+03 0.754E+01 -.315E+01 -.172E+01 0.362E-05 0.145E-03 -.142E-02 -.361E+01 -.166E+02 -.506E+02 0.467E+01 0.207E+02 0.452E+02 -.109E+01 -.402E+01 0.536E+01 0.108E-03 0.125E-03 -.161E-02 0.239E+01 0.512E+02 -.132E+03 -.378E+01 -.574E+02 0.128E+03 0.136E+01 0.611E+01 0.377E+01 -.116E-03 -.243E-03 -.187E-02 -.361E+01 -.166E+02 -.506E+02 0.467E+01 0.207E+02 0.452E+02 -.109E+01 -.402E+01 0.536E+01 0.109E-03 0.121E-03 -.160E-02 0.239E+01 0.512E+02 -.132E+03 -.378E+01 -.574E+02 0.128E+03 0.136E+01 0.611E+01 0.377E+01 -.116E-03 -.242E-03 -.188E-02 0.664E+02 -.426E+02 -.218E+03 -.730E+02 0.467E+02 0.221E+03 0.660E+01 -.409E+01 -.322E+01 -.567E-03 0.382E-03 -.545E-03 0.381E+02 0.549E+01 -.588E+01 -.447E+02 -.655E+01 0.165E+01 0.662E+01 0.105E+01 0.420E+01 0.505E-04 -.509E-04 -.180E-02 0.664E+02 -.426E+02 -.218E+03 -.730E+02 0.467E+02 0.221E+03 0.660E+01 -.409E+01 -.322E+01 -.567E-03 0.381E-03 -.544E-03 0.381E+02 0.549E+01 -.588E+01 -.447E+02 -.655E+01 0.165E+01 0.662E+01 0.105E+01 0.420E+01 0.526E-04 -.594E-04 -.181E-02 -.288E+02 0.524E+02 -.240E+03 0.317E+02 -.581E+02 0.246E+03 -.286E+01 0.575E+01 -.543E+01 0.514E-03 -.481E-03 -.412E-03 -.315E+02 0.220E+02 -.896E+01 0.377E+02 -.246E+02 0.512E+01 -.620E+01 0.264E+01 0.383E+01 -.125E-04 0.170E-04 -.163E-02 -.288E+02 0.524E+02 -.240E+03 0.317E+02 -.581E+02 0.246E+03 -.286E+01 0.575E+01 -.543E+01 0.514E-03 -.481E-03 -.412E-03 -.315E+02 0.220E+02 -.896E+01 0.377E+02 -.246E+02 0.512E+01 -.620E+01 0.264E+01 0.383E+01 -.134E-04 0.239E-04 -.161E-02 ----------------------------------------------------------------------------------------------- 0.220E+02 0.520E+02 0.114E+03 -.327E-12 0.924E-13 0.116E-12 -.220E+02 -.520E+02 -.113E+03 0.304E-01 -.104E-01 -.493E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17092 -0.09945 15.12445 -0.033114 -0.008955 0.005759 3.43431 4.85084 15.12445 -0.033114 -0.008955 0.005759 6.94549 9.11746 21.18919 -0.000876 0.024525 0.015593 3.34026 4.16716 21.18919 -0.000876 0.024525 0.015593 3.18289 8.16915 18.92654 -0.009646 0.016267 -0.001691 3.82680 1.58675 12.61373 -0.019068 0.018936 -0.016653 6.78812 3.21885 18.92654 -0.009646 0.016267 -0.001691 0.22157 6.53704 12.61373 -0.019068 0.018936 -0.016653 0.83073 2.42726 18.73181 0.009876 -0.020297 0.002764 6.35399 7.51223 12.35093 0.009052 0.009514 -0.001315 4.43597 7.37755 18.73181 0.009876 -0.020297 0.002764 2.74876 2.56193 12.35093 0.009052 0.009514 -0.001315 3.26811 8.79767 20.34942 0.000400 -0.009084 -0.002427 3.86857 0.46717 11.70699 0.022669 -0.004001 -0.022439 6.87335 3.84738 20.34942 0.000400 -0.009084 -0.002427 0.26333 5.41747 11.70699 0.022669 -0.004001 -0.022439 3.04958 9.23995 17.96668 0.019802 -0.001120 0.004400 3.59620 1.02038 14.06605 0.008295 -0.010087 0.046998 6.65482 4.28966 17.96668 0.019802 -0.001120 0.004400 -0.00903 5.97068 14.06605 0.008295 -0.010087 0.046998 2.03251 7.23107 18.94097 0.013909 -0.019188 -0.017407 5.15048 2.32059 12.69726 -0.021617 -0.018671 -0.001664 5.63774 2.28078 18.94097 0.013909 -0.019188 -0.017407 1.54525 7.27088 12.69726 -0.021617 -0.018671 -0.001664 1.23409 0.72596 16.45593 -0.015157 -0.011531 0.003638 5.39060 8.86867 14.27520 -0.001667 -0.021138 -0.022116 4.83932 5.67625 16.45593 -0.015157 -0.011531 0.003638 1.78537 3.91837 14.27520 -0.001667 -0.021138 -0.022116 1.98194 5.09167 16.74844 -0.011561 0.002194 0.029697 4.86295 4.70484 13.77766 0.017979 0.005623 0.005321 5.58717 0.14138 16.74844 -0.011561 0.002194 0.029697 1.25772 9.65514 13.77766 0.017979 0.005623 0.005321 0.52025 7.78831 15.85466 0.012637 -0.004556 -0.008159 6.63145 1.92933 14.70332 -0.009426 -0.000396 -0.034409 4.12548 2.83802 15.85466 0.012637 -0.004556 -0.008159 3.02621 6.87963 14.70332 -0.009426 -0.000396 -0.034409 1.21613 0.63457 20.58794 0.008266 0.008652 0.010680 1.31007 7.92238 21.92570 0.009439 -0.005979 -0.020929 4.82136 5.58487 20.58794 0.008266 0.008652 0.010680 4.91530 2.97208 21.92570 0.009439 -0.005979 -0.020929 1.73691 5.41847 20.77543 0.010219 0.021055 0.020267 1.98358 2.78484 22.07050 0.019474 -0.007612 0.017698 5.34215 0.46818 20.77543 0.010219 0.021055 0.020267 5.58881 7.73513 22.07050 0.019474 -0.007612 0.017698 3.45778 5.07952 23.14353 -0.018151 -0.016381 -0.018993 3.25855 3.25158 19.42287 0.014199 -0.014643 -0.017340 7.06302 0.12923 23.14353 -0.018151 -0.016381 -0.018993 6.86379 8.20187 19.42287 0.014199 -0.014643 -0.017340 0.97817 1.35235 17.15812 -0.033952 0.018755 -0.033212 5.70219 8.34863 13.43463 0.022772 0.005099 0.020684 4.58340 6.30265 17.15812 -0.033952 0.018755 -0.033212 2.09696 3.39833 13.43463 0.022772 0.005099 0.020684 1.90484 0.14063 16.86057 0.010883 -0.002343 -0.008919 4.70371 9.54680 14.01184 0.010437 0.008702 0.000951 5.51007 5.09092 16.86057 0.010883 -0.002343 -0.008919 1.09848 4.59650 14.01184 0.010437 0.008702 0.000951 1.30507 4.46112 16.43555 -0.025867 0.005721 -0.008175 5.73321 5.19256 13.85338 -0.012718 -0.000273 -0.010043 4.91030 9.41142 16.43555 -0.025867 0.005721 -0.008175 2.12797 0.24227 13.85338 -0.012718 -0.000273 -0.010043 1.54375 5.96624 16.65404 0.008856 0.006818 -0.000357 4.98311 3.91795 13.17286 0.000021 0.001005 -0.004861 5.14899 1.01595 16.65404 0.008856 0.006818 -0.000357 1.37787 8.86825 13.17286 0.000021 0.001005 -0.004861 1.45855 7.83441 15.54921 0.012468 0.005864 -0.003047 6.05325 2.03412 13.83216 0.038707 0.009615 0.016355 5.06378 2.88412 15.54921 0.012468 0.005864 -0.003047 2.44801 6.98442 13.83216 0.038707 0.009615 0.016355 0.16581 7.09213 15.17654 -0.015748 -0.008869 0.019152 0.24512 2.43574 14.52642 -0.005387 -0.007064 -0.006856 3.77104 2.14183 15.17654 -0.015748 -0.008869 0.019152 3.85036 7.38604 14.52642 -0.005387 -0.007064 -0.006856 1.03326 1.23905 19.79158 -0.011670 -0.043858 -0.015950 1.23678 6.97035 21.65839 -0.001962 0.012537 0.018126 4.63850 6.18934 19.79158 -0.011670 -0.043858 -0.015950 4.84201 2.02005 21.65839 -0.001962 0.012537 0.018126 2.04456 0.12088 20.36557 -0.014281 -0.026767 -0.004897 2.11855 8.21653 21.40443 0.007805 -0.015970 0.029957 5.64979 5.07117 20.36557 -0.014281 -0.026767 -0.004897 5.72379 3.26623 21.40443 0.007805 -0.015970 0.029957 0.93642 4.84714 20.54695 -0.011301 0.010906 0.001952 1.09991 3.14449 22.26257 0.006770 0.024177 -0.051700 4.54166 -0.10315 20.54695 -0.011301 0.010906 0.001952 4.70514 8.09478 22.26257 0.006770 0.024177 -0.051700 1.89216 6.02148 19.97231 -0.006443 -0.001057 -0.000562 1.77864 1.95385 21.54718 -0.014164 -0.004790 0.037592 5.49740 1.07119 19.97231 -0.006443 -0.001057 -0.000562 5.38387 6.90415 21.54718 -0.014164 -0.004790 0.037592 2.69190 5.53256 23.53654 0.007009 0.004956 -0.002119 2.43704 3.11317 18.89395 0.010271 0.000232 0.002340 6.29713 0.58227 23.53654 0.007009 0.004956 -0.002119 6.04227 8.06347 18.89395 0.010271 0.000232 0.002340 0.15924 -0.53020 23.79170 -0.000071 0.011925 -0.000066 0.44161 7.86068 18.92885 -0.018369 0.051553 0.026381 3.76447 4.42009 23.79170 -0.000071 0.011925 -0.000066 4.04684 2.91038 18.92885 -0.018369 0.051553 0.026381 ----------------------------------------------------------------------------------- total drift: -0.003442 -0.004685 -0.002946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6226179012 eV energy without entropy= -504.6132326522 energy(sigma->0) = -504.61792528 d Force = 0.1796223E-02[ 0.113E-02, 0.246E-02] d Energy = 0.1799813E-02-0.359E-05 d Force = 0.3737078E+01[ 0.376E+01, 0.371E+01] d Ewald = 0.3737099E+01-0.212E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001800 1 .order -0.001796 -0.002464 -0.001129 (g-gl).g = 0.872E-02 g.g = 0.101E-01 gl.gl = 0.117E-01 g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 0.74267 trial = 0.24283 opt step = 0.44822 (harmonic = 0.44822) maximal distance =0.00710936 next E = -504.623092 (d E = -0.00227) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3073570E-02 (-0.1460168E+00) number of electron 319.9999981 magnetization augmentation part 24.2861421 magnetization free energy = -0.499348329888E+03 energy without entropy= -0.499339360972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2831846E-02 (-0.3097882E-02) number of electron 319.9999981 magnetization augmentation part 24.2852765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.499351161733E+03 energy without entropy= -0.499341641954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1245012E-03 (-0.5980829E-04) number of electron 319.9999981 magnetization augmentation part 24.2884909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 1.1640 free energy = -0.499351037232E+03 energy without entropy= -0.499342652794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2142726E-03 (-0.4497352E-04) number of electron 319.9999981 magnetization augmentation part 24.2784548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0357 1.7720 1.0404 0.2946 free energy = -0.499351251505E+03 energy without entropy= -0.499339142548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2613677E-03 (-0.2563567E-04) number of electron 319.9999981 magnetization augmentation part 24.2878070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 2.3152 1.0170 1.0170 0.2615 free energy = -0.499350990137E+03 energy without entropy= -0.499342291605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1814802E-05 (-0.8172560E-05) number of electron 319.9999981 magnetization augmentation part 24.2878070 magnetization free energy = -0.499350988322E+03 energy without entropy= -0.499341804701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5476 2 -41.5476 3 -44.5899 4 -44.5899 5 -99.9318 6 -95.9715 7 -99.9318 8 -95.9720 9 -79.7301 10 -75.6412 11 -79.7301 12 -75.6399 13 -79.9505 14 -75.2585 15 -79.9505 16 -75.2601 17 -79.2598 18 -76.1264 19 -79.2598 20 -76.1264 21 -79.6054 22 -75.9015 23 -79.6054 24 -75.9026 25 -78.3808 26 -77.0324 27 -78.3808 28 -77.0323 29 -78.5529 30 -76.5420 31 -78.5529 32 -76.5421 33 -77.5052 34 -77.2959 35 -77.5052 36 -77.2959 37 -80.6576 38 -80.6440 39 -80.6576 40 -80.6440 41 -80.5282 42 -80.8351 43 -80.5282 44 -80.8351 45 -81.7201 46 -79.8548 47 -81.7201 48 -79.8548 49 -42.3160 50 -39.4663 51 -42.3160 52 -39.4662 53 -42.1386 54 -40.2860 55 -42.1386 56 -40.2861 57 -42.3517 58 -39.7822 59 -42.3517 60 -39.7821 61 -42.1611 62 -39.6869 63 -42.1611 64 -39.6871 65 -41.2750 66 -39.5824 67 -41.2750 68 -39.5825 69 -40.0758 70 -41.0462 71 -40.0757 72 -41.0462 73 -43.4812 74 -44.1622 75 -43.4812 76 -44.1622 77 -43.9450 78 -43.8601 79 -43.9450 80 -43.8601 81 -43.6057 82 -44.9053 83 -43.6057 84 -44.9053 85 -43.4208 86 -43.8890 87 -43.4208 88 -43.8890 89 -45.5858 90 -43.2341 91 -45.5858 92 -43.2341 93 -45.4897 94 -43.1361 95 -45.4897 96 -43.1361 E-fermi : -1.7940 XC(G=0): -4.2993 alpha+bet : -3.1374 Fermi energy: -1.7939590921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3828 2.00000 2 -28.3651 2.00000 3 -26.4076 2.00000 4 -26.3999 2.00000 5 -25.6735 2.00000 6 -25.6251 2.00000 7 -25.4370 2.00000 8 -25.4051 2.00000 9 -25.3012 2.00000 10 -25.1272 2.00000 11 -24.9806 2.00000 12 -24.9779 2.00000 13 -24.5318 2.00000 14 -24.5310 2.00000 15 -24.3813 2.00000 16 -24.3601 2.00000 17 -24.2235 2.00000 18 -24.2121 2.00000 19 -24.1895 2.00000 20 -24.1859 2.00000 21 -24.0216 2.00000 22 -23.9020 2.00000 23 -23.3077 2.00000 24 -23.2916 2.00000 25 -23.1270 2.00000 26 -23.1176 2.00000 27 -22.1564 2.00000 28 -22.1545 2.00000 29 -21.7865 2.00000 30 -21.7830 2.00000 31 -21.5621 2.00000 32 -21.4779 2.00000 33 -21.2138 2.00000 34 -21.1150 2.00000 35 -20.3119 2.00000 36 -20.2623 2.00000 37 -20.2263 2.00000 38 -20.1953 2.00000 39 -20.0657 2.00000 40 -19.9854 2.00000 41 -14.7115 2.00000 42 -14.2945 2.00000 43 -14.2613 2.00000 44 -14.2596 2.00000 45 -13.7346 2.00000 46 -13.5970 2.00000 47 -13.2770 2.00000 48 -13.2680 2.00000 49 -13.1659 2.00000 50 -12.9025 2.00000 51 -12.8618 2.00000 52 -12.7266 2.00000 53 -12.6511 2.00000 54 -12.5650 2.00000 55 -11.9458 2.00000 56 -11.7701 2.00000 57 -11.5920 2.00000 58 -11.4839 2.00000 59 -11.4653 2.00000 60 -11.3353 2.00000 61 -11.2611 2.00000 62 -11.0953 2.00000 63 -11.0184 2.00000 64 -10.9961 2.00000 65 -10.8032 2.00000 66 -10.8029 2.00000 67 -10.6296 2.00000 68 -10.6066 2.00000 69 -10.4690 2.00000 70 -10.4025 2.00000 71 -10.2909 2.00000 72 -10.1345 2.00000 73 -10.0215 2.00000 74 -9.9936 2.00000 75 -9.9458 2.00000 76 -9.9314 2.00000 77 -9.9170 2.00000 78 -9.7403 2.00000 79 -9.6608 2.00000 80 -9.6525 2.00000 81 -9.6347 2.00000 82 -9.5116 2.00000 83 -9.5038 2.00000 84 -9.3917 2.00000 85 -9.1369 2.00000 86 -8.7573 2.00000 87 -8.6630 2.00000 88 -8.5639 2.00000 89 -8.5057 2.00000 90 -8.4006 2.00000 91 -8.3730 2.00000 92 -8.3253 2.00000 93 -8.3063 2.00000 94 -8.2461 2.00000 95 -8.1259 2.00000 96 -8.1217 2.00000 97 -8.0244 2.00000 98 -8.0025 2.00000 99 -7.9374 2.00000 100 -7.8599 2.00000 101 -7.8372 2.00000 102 -7.7923 2.00000 103 -7.7875 2.00000 104 -7.7306 2.00000 105 -7.7104 2.00000 106 -7.7024 2.00000 107 -7.6962 2.00000 108 -7.6092 2.00000 109 -7.6049 2.00000 110 -7.5571 2.00000 111 -7.5375 2.00000 112 -7.4331 2.00000 113 -7.4286 2.00000 114 -7.2381 2.00000 115 -7.0745 2.00000 116 -6.9172 2.00000 117 -6.7735 2.00000 118 -6.7512 2.00000 119 -6.7055 2.00000 120 -6.6638 2.00000 121 -6.6463 2.00000 122 -6.6441 2.00000 123 -6.4724 2.00000 124 -6.4210 2.00000 125 -6.2470 2.00000 126 -6.1642 2.00000 127 -6.0572 2.00000 128 -6.0338 2.00000 129 -5.9920 2.00000 130 -5.9648 2.00000 131 -5.9153 2.00000 132 -5.8568 2.00000 133 -5.3731 2.00000 134 -5.2911 2.00000 135 -5.2673 2.00000 136 -5.2062 2.00000 137 -5.0045 2.00000 138 -4.9477 2.00000 139 -4.8347 2.00000 140 -4.7025 2.00000 141 -4.4980 2.00000 142 -4.4293 2.00000 143 -4.3720 2.00000 144 -4.2579 2.00000 145 -4.2078 2.00000 146 -4.1195 2.00000 147 -3.8885 2.00000 148 -3.8627 2.00000 149 -3.7398 2.00000 150 -3.7382 2.00000 151 -3.6391 2.00000 152 -3.6231 2.00000 153 -3.4573 2.00000 154 -3.3680 2.00000 155 -2.4250 2.00000 156 -2.3603 2.00000 157 -2.1841 2.00000 158 -2.0879 2.00000 159 -1.8825 1.98776 160 -1.8505 1.89035 161 -1.7650 0.41346 162 -0.5595 0.00000 163 -0.0530 0.00000 164 0.0199 0.00000 165 0.6392 0.00000 166 1.0344 0.00000 167 1.4678 0.00000 168 1.6235 0.00000 169 1.7779 0.00000 170 1.8820 0.00000 171 2.0202 0.00000 172 2.1627 0.00000 173 2.4520 0.00000 174 2.4565 0.00000 175 2.6733 0.00000 176 2.7111 0.00000 177 2.8184 0.00000 178 2.8960 0.00000 179 2.9312 0.00000 180 3.0476 0.00000 181 3.0578 0.00000 182 3.1542 0.00000 183 3.1816 0.00000 184 3.2423 0.00000 185 3.3175 0.00000 186 3.4562 0.00000 187 3.5256 0.00000 188 3.6387 0.00000 189 3.6976 0.00000 190 3.7887 0.00000 191 3.8437 0.00000 192 3.9889 0.00000 193 4.0186 0.00000 194 4.1465 0.00000 195 4.1502 0.00000 196 4.2334 0.00000 197 4.3286 0.00000 198 4.3506 0.00000 199 4.5029 0.00000 200 4.5464 0.00000 201 4.6733 0.00000 202 4.6898 0.00000 203 4.9305 0.00000 204 4.9516 0.00000 205 5.0239 0.00000 206 5.1388 0.00000 207 5.1452 0.00000 208 5.2353 0.00000 209 5.2848 0.00000 210 5.3554 0.00000 211 5.3857 0.00000 212 5.4579 0.00000 213 5.4700 0.00000 214 5.5997 0.00000 215 5.6433 0.00000 216 5.6633 0.00000 217 5.7128 0.00000 218 5.7223 0.00000 219 5.7902 0.00000 220 5.8727 0.00000 221 5.9367 0.00000 222 5.9387 0.00000 223 5.9986 0.00000 224 6.0298 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3761 2.00000 2 -28.3672 2.00000 3 -26.4055 2.00000 4 -26.4016 2.00000 5 -25.6622 2.00000 6 -25.6380 2.00000 7 -25.4325 2.00000 8 -25.4163 2.00000 9 -25.2588 2.00000 10 -25.1683 2.00000 11 -24.9944 2.00000 12 -24.9942 2.00000 13 -24.5908 2.00000 14 -24.5788 2.00000 15 -24.3752 2.00000 16 -24.3646 2.00000 17 -24.2707 2.00000 18 -24.2605 2.00000 19 -24.0932 2.00000 20 -24.0626 2.00000 21 -23.9812 2.00000 22 -23.9028 2.00000 23 -23.3066 2.00000 24 -23.2985 2.00000 25 -23.1234 2.00000 26 -23.1184 2.00000 27 -22.1533 2.00000 28 -22.1520 2.00000 29 -21.8122 2.00000 30 -21.8118 2.00000 31 -21.5194 2.00000 32 -21.4765 2.00000 33 -21.1836 2.00000 34 -21.1371 2.00000 35 -20.2929 2.00000 36 -20.2644 2.00000 37 -20.2347 2.00000 38 -20.2227 2.00000 39 -20.0381 2.00000 40 -19.9984 2.00000 41 -14.6975 2.00000 42 -14.5152 2.00000 43 -14.2723 2.00000 44 -14.2639 2.00000 45 -13.7298 2.00000 46 -13.6478 2.00000 47 -13.2918 2.00000 48 -13.2238 2.00000 49 -13.0563 2.00000 50 -13.0276 2.00000 51 -12.9652 2.00000 52 -12.8468 2.00000 53 -12.5849 2.00000 54 -12.4195 2.00000 55 -11.8893 2.00000 56 -11.8429 2.00000 57 -11.4925 2.00000 58 -11.4488 2.00000 59 -11.2960 2.00000 60 -11.2338 2.00000 61 -11.1767 2.00000 62 -11.0909 2.00000 63 -10.9773 2.00000 64 -10.9760 2.00000 65 -10.7941 2.00000 66 -10.7025 2.00000 67 -10.6943 2.00000 68 -10.6377 2.00000 69 -10.5163 2.00000 70 -10.4664 2.00000 71 -10.2045 2.00000 72 -10.0942 2.00000 73 -10.0588 2.00000 74 -9.9664 2.00000 75 -9.9268 2.00000 76 -9.9182 2.00000 77 -9.8685 2.00000 78 -9.8502 2.00000 79 -9.7165 2.00000 80 -9.6801 2.00000 81 -9.5912 2.00000 82 -9.5027 2.00000 83 -9.4670 2.00000 84 -9.3658 2.00000 85 -9.0869 2.00000 86 -8.8145 2.00000 87 -8.7199 2.00000 88 -8.5919 2.00000 89 -8.5090 2.00000 90 -8.4259 2.00000 91 -8.3768 2.00000 92 -8.3716 2.00000 93 -8.2253 2.00000 94 -8.2249 2.00000 95 -8.0894 2.00000 96 -8.0721 2.00000 97 -8.0115 2.00000 98 -8.0048 2.00000 99 -7.9966 2.00000 100 -7.9737 2.00000 101 -7.8986 2.00000 102 -7.8919 2.00000 103 -7.8108 2.00000 104 -7.7788 2.00000 105 -7.6959 2.00000 106 -7.6610 2.00000 107 -7.6558 2.00000 108 -7.6000 2.00000 109 -7.5673 2.00000 110 -7.5274 2.00000 111 -7.5188 2.00000 112 -7.4980 2.00000 113 -7.3916 2.00000 114 -7.3593 2.00000 115 -6.9964 2.00000 116 -6.9658 2.00000 117 -6.7651 2.00000 118 -6.7602 2.00000 119 -6.7017 2.00000 120 -6.6780 2.00000 121 -6.6507 2.00000 122 -6.6162 2.00000 123 -6.3616 2.00000 124 -6.3537 2.00000 125 -6.2326 2.00000 126 -6.2061 2.00000 127 -6.1789 2.00000 128 -6.0758 2.00000 129 -5.9971 2.00000 130 -5.9856 2.00000 131 -5.9572 2.00000 132 -5.9489 2.00000 133 -5.3947 2.00000 134 -5.3427 2.00000 135 -5.2466 2.00000 136 -5.2032 2.00000 137 -4.9805 2.00000 138 -4.9514 2.00000 139 -4.8253 2.00000 140 -4.7600 2.00000 141 -4.4765 2.00000 142 -4.4539 2.00000 143 -4.3127 2.00000 144 -4.2655 2.00000 145 -4.2124 2.00000 146 -4.1857 2.00000 147 -3.8890 2.00000 148 -3.8864 2.00000 149 -3.7256 2.00000 150 -3.7140 2.00000 151 -3.6452 2.00000 152 -3.6436 2.00000 153 -3.4250 2.00000 154 -3.3796 2.00000 155 -2.3984 2.00000 156 -2.3673 2.00000 157 -2.1564 2.00000 158 -2.1091 2.00000 159 -1.8813 1.98647 160 -1.8655 1.95711 161 -1.4189 0.00000 162 -0.6749 0.00000 163 0.0435 0.00000 164 0.2307 0.00000 165 0.4709 0.00000 166 0.9436 0.00000 167 1.1958 0.00000 168 1.5183 0.00000 169 1.6367 0.00000 170 1.8153 0.00000 171 2.1394 0.00000 172 2.3103 0.00000 173 2.4034 0.00000 174 2.4985 0.00000 175 2.6255 0.00000 176 2.7115 0.00000 177 2.7855 0.00000 178 2.8928 0.00000 179 3.0884 0.00000 180 3.1328 0.00000 181 3.2271 0.00000 182 3.2605 0.00000 183 3.3136 0.00000 184 3.3149 0.00000 185 3.3433 0.00000 186 3.4071 0.00000 187 3.4742 0.00000 188 3.6514 0.00000 189 3.7620 0.00000 190 3.8133 0.00000 191 3.8550 0.00000 192 3.9694 0.00000 193 4.0619 0.00000 194 4.1280 0.00000 195 4.1419 0.00000 196 4.3724 0.00000 197 4.4587 0.00000 198 4.5049 0.00000 199 4.5587 0.00000 200 4.6453 0.00000 201 4.7125 0.00000 202 4.7374 0.00000 203 4.8239 0.00000 204 4.8688 0.00000 205 4.8939 0.00000 206 5.0118 0.00000 207 5.0622 0.00000 208 5.1701 0.00000 209 5.1753 0.00000 210 5.3308 0.00000 211 5.4042 0.00000 212 5.4356 0.00000 213 5.4795 0.00000 214 5.5134 0.00000 215 5.5899 0.00000 216 5.5979 0.00000 217 5.6693 0.00000 218 5.8035 0.00000 219 5.8150 0.00000 220 5.8994 0.00000 221 5.9166 0.00000 222 5.9258 0.00000 223 6.0008 0.00000 224 6.0840 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3740 2.00000 2 -28.3740 2.00000 3 -26.4037 2.00000 4 -26.4037 2.00000 5 -25.6450 2.00000 6 -25.6450 2.00000 7 -25.4553 2.00000 8 -25.4553 2.00000 9 -25.1587 2.00000 10 -25.1587 2.00000 11 -25.0086 2.00000 12 -25.0086 2.00000 13 -24.5312 2.00000 14 -24.5312 2.00000 15 -24.3711 2.00000 16 -24.3704 2.00000 17 -24.2170 2.00000 18 -24.2169 2.00000 19 -24.1914 2.00000 20 -24.1914 2.00000 21 -23.9548 2.00000 22 -23.9548 2.00000 23 -23.2997 2.00000 24 -23.2997 2.00000 25 -23.1230 2.00000 26 -23.1230 2.00000 27 -22.1556 2.00000 28 -22.1556 2.00000 29 -21.7857 2.00000 30 -21.7856 2.00000 31 -21.5184 2.00000 32 -21.5183 2.00000 33 -21.1683 2.00000 34 -21.1683 2.00000 35 -20.2833 2.00000 36 -20.2824 2.00000 37 -20.2112 2.00000 38 -20.2104 2.00000 39 -20.0265 2.00000 40 -20.0263 2.00000 41 -14.5531 2.00000 42 -14.5531 2.00000 43 -14.2685 2.00000 44 -14.2685 2.00000 45 -13.4765 2.00000 46 -13.4765 2.00000 47 -13.3736 2.00000 48 -13.3736 2.00000 49 -13.0522 2.00000 50 -13.0522 2.00000 51 -12.8067 2.00000 52 -12.8067 2.00000 53 -12.6722 2.00000 54 -12.6722 2.00000 55 -11.7588 2.00000 56 -11.7588 2.00000 57 -11.5429 2.00000 58 -11.5429 2.00000 59 -11.3701 2.00000 60 -11.3701 2.00000 61 -11.2443 2.00000 62 -11.2443 2.00000 63 -10.9748 2.00000 64 -10.9747 2.00000 65 -10.7521 2.00000 66 -10.7518 2.00000 67 -10.6603 2.00000 68 -10.6603 2.00000 69 -10.5801 2.00000 70 -10.5800 2.00000 71 -10.1738 2.00000 72 -10.1738 2.00000 73 -9.9735 2.00000 74 -9.9734 2.00000 75 -9.9277 2.00000 76 -9.9277 2.00000 77 -9.7334 2.00000 78 -9.7334 2.00000 79 -9.6462 2.00000 80 -9.6461 2.00000 81 -9.6430 2.00000 82 -9.6430 2.00000 83 -9.4780 2.00000 84 -9.4779 2.00000 85 -8.9467 2.00000 86 -8.9466 2.00000 87 -8.5812 2.00000 88 -8.5812 2.00000 89 -8.4576 2.00000 90 -8.4576 2.00000 91 -8.3510 2.00000 92 -8.3510 2.00000 93 -8.3138 2.00000 94 -8.3138 2.00000 95 -8.0967 2.00000 96 -8.0965 2.00000 97 -8.0079 2.00000 98 -8.0079 2.00000 99 -7.9099 2.00000 100 -7.9099 2.00000 101 -7.8592 2.00000 102 -7.8592 2.00000 103 -7.7263 2.00000 104 -7.7263 2.00000 105 -7.6756 2.00000 106 -7.6756 2.00000 107 -7.6058 2.00000 108 -7.6058 2.00000 109 -7.5631 2.00000 110 -7.5631 2.00000 111 -7.5021 2.00000 112 -7.5017 2.00000 113 -7.3621 2.00000 114 -7.3620 2.00000 115 -7.0582 2.00000 116 -7.0580 2.00000 117 -6.8178 2.00000 118 -6.8177 2.00000 119 -6.7023 2.00000 120 -6.7023 2.00000 121 -6.6000 2.00000 122 -6.5997 2.00000 123 -6.4065 2.00000 124 -6.4063 2.00000 125 -6.1336 2.00000 126 -6.1336 2.00000 127 -6.0866 2.00000 128 -6.0865 2.00000 129 -6.0019 2.00000 130 -6.0019 2.00000 131 -5.8871 2.00000 132 -5.8871 2.00000 133 -5.3122 2.00000 134 -5.3122 2.00000 135 -5.2397 2.00000 136 -5.2397 2.00000 137 -4.9791 2.00000 138 -4.9790 2.00000 139 -4.7575 2.00000 140 -4.7574 2.00000 141 -4.4536 2.00000 142 -4.4536 2.00000 143 -4.3030 2.00000 144 -4.3029 2.00000 145 -4.2066 2.00000 146 -4.2065 2.00000 147 -3.8809 2.00000 148 -3.8803 2.00000 149 -3.7106 2.00000 150 -3.7099 2.00000 151 -3.6640 2.00000 152 -3.6636 2.00000 153 -3.4061 2.00000 154 -3.4061 2.00000 155 -2.3863 2.00000 156 -2.3858 2.00000 157 -2.1361 2.00000 158 -2.1354 2.00000 159 -1.8711 1.97094 160 -1.8702 1.96886 161 -1.3616 0.00000 162 -1.3616 0.00000 163 0.2991 0.00000 164 0.2991 0.00000 165 1.0944 0.00000 166 1.0944 0.00000 167 1.1835 0.00000 168 1.1835 0.00000 169 1.6964 0.00000 170 1.6964 0.00000 171 2.0098 0.00000 172 2.0098 0.00000 173 2.4551 0.00000 174 2.4551 0.00000 175 2.7097 0.00000 176 2.7097 0.00000 177 2.9221 0.00000 178 2.9221 0.00000 179 3.0904 0.00000 180 3.0904 0.00000 181 3.1803 0.00000 182 3.1803 0.00000 183 3.2612 0.00000 184 3.2612 0.00000 185 3.3541 0.00000 186 3.3541 0.00000 187 3.5940 0.00000 188 3.5940 0.00000 189 3.7038 0.00000 190 3.7039 0.00000 191 3.9581 0.00000 192 3.9581 0.00000 193 4.2201 0.00000 194 4.2202 0.00000 195 4.2931 0.00000 196 4.2932 0.00000 197 4.4304 0.00000 198 4.4304 0.00000 199 4.5023 0.00000 200 4.5024 0.00000 201 4.7158 0.00000 202 4.7159 0.00000 203 4.8228 0.00000 204 4.8229 0.00000 205 4.9532 0.00000 206 4.9533 0.00000 207 5.0609 0.00000 208 5.0610 0.00000 209 5.1011 0.00000 210 5.1011 0.00000 211 5.3420 0.00000 212 5.3420 0.00000 213 5.4521 0.00000 214 5.4522 0.00000 215 5.6135 0.00000 216 5.6135 0.00000 217 5.7132 0.00000 218 5.7132 0.00000 219 5.7323 0.00000 220 5.7324 0.00000 221 5.8674 0.00000 222 5.8674 0.00000 223 5.9148 0.00000 224 5.9149 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3725 2.00000 2 -28.3708 2.00000 3 -26.4038 2.00000 4 -26.4032 2.00000 5 -25.6531 2.00000 6 -25.6311 2.00000 7 -25.4655 2.00000 8 -25.4576 2.00000 9 -25.1630 2.00000 10 -25.1406 2.00000 11 -25.0612 2.00000 12 -24.9846 2.00000 13 -24.5973 2.00000 14 -24.5884 2.00000 15 -24.3705 2.00000 16 -24.3694 2.00000 17 -24.2687 2.00000 18 -24.2613 2.00000 19 -24.0935 2.00000 20 -24.0595 2.00000 21 -23.9678 2.00000 22 -23.9123 2.00000 23 -23.3043 2.00000 24 -23.3004 2.00000 25 -23.1260 2.00000 26 -23.1164 2.00000 27 -22.1531 2.00000 28 -22.1523 2.00000 29 -21.8193 2.00000 30 -21.8093 2.00000 31 -21.5104 2.00000 32 -21.4738 2.00000 33 -21.1924 2.00000 34 -21.1353 2.00000 35 -20.2934 2.00000 36 -20.2674 2.00000 37 -20.2308 2.00000 38 -20.2228 2.00000 39 -20.0439 2.00000 40 -19.9927 2.00000 41 -14.6410 2.00000 42 -14.6100 2.00000 43 -14.2747 2.00000 44 -14.2626 2.00000 45 -13.6306 2.00000 46 -13.5117 2.00000 47 -13.3440 2.00000 48 -13.3270 2.00000 49 -13.0950 2.00000 50 -13.0853 2.00000 51 -12.9327 2.00000 52 -12.8764 2.00000 53 -12.6127 2.00000 54 -12.4419 2.00000 55 -11.7695 2.00000 56 -11.6504 2.00000 57 -11.5607 2.00000 58 -11.5404 2.00000 59 -11.3471 2.00000 60 -11.2451 2.00000 61 -11.1878 2.00000 62 -11.0546 2.00000 63 -10.9876 2.00000 64 -10.9407 2.00000 65 -10.7833 2.00000 66 -10.7391 2.00000 67 -10.7359 2.00000 68 -10.6531 2.00000 69 -10.5318 2.00000 70 -10.4835 2.00000 71 -10.1384 2.00000 72 -10.0821 2.00000 73 -10.0008 2.00000 74 -9.9851 2.00000 75 -9.9501 2.00000 76 -9.9129 2.00000 77 -9.8764 2.00000 78 -9.8026 2.00000 79 -9.6976 2.00000 80 -9.6281 2.00000 81 -9.6115 2.00000 82 -9.5601 2.00000 83 -9.4483 2.00000 84 -9.4150 2.00000 85 -9.0210 2.00000 86 -8.9905 2.00000 87 -8.6897 2.00000 88 -8.5866 2.00000 89 -8.4877 2.00000 90 -8.4868 2.00000 91 -8.4249 2.00000 92 -8.3398 2.00000 93 -8.2287 2.00000 94 -8.1811 2.00000 95 -8.1431 2.00000 96 -8.0427 2.00000 97 -8.0231 2.00000 98 -8.0001 2.00000 99 -7.9856 2.00000 100 -7.9827 2.00000 101 -7.8804 2.00000 102 -7.8501 2.00000 103 -7.7619 2.00000 104 -7.7400 2.00000 105 -7.7187 2.00000 106 -7.6791 2.00000 107 -7.6196 2.00000 108 -7.5652 2.00000 109 -7.5398 2.00000 110 -7.5149 2.00000 111 -7.5020 2.00000 112 -7.4656 2.00000 113 -7.4148 2.00000 114 -7.3386 2.00000 115 -7.1186 2.00000 116 -7.0163 2.00000 117 -6.8842 2.00000 118 -6.7481 2.00000 119 -6.6982 2.00000 120 -6.6880 2.00000 121 -6.6199 2.00000 122 -6.5448 2.00000 123 -6.4251 2.00000 124 -6.2568 2.00000 125 -6.2211 2.00000 126 -6.2131 2.00000 127 -6.1736 2.00000 128 -6.1309 2.00000 129 -5.9980 2.00000 130 -5.9935 2.00000 131 -5.9570 2.00000 132 -5.9374 2.00000 133 -5.4237 2.00000 134 -5.3062 2.00000 135 -5.2353 2.00000 136 -5.1821 2.00000 137 -4.9578 2.00000 138 -4.9567 2.00000 139 -4.8296 2.00000 140 -4.7899 2.00000 141 -4.4987 2.00000 142 -4.4136 2.00000 143 -4.3371 2.00000 144 -4.2744 2.00000 145 -4.2036 2.00000 146 -4.1758 2.00000 147 -3.8946 2.00000 148 -3.8752 2.00000 149 -3.7534 2.00000 150 -3.6894 2.00000 151 -3.6686 2.00000 152 -3.6455 2.00000 153 -3.4090 2.00000 154 -3.3803 2.00000 155 -2.4158 2.00000 156 -2.3604 2.00000 157 -2.1604 2.00000 158 -2.0986 2.00000 159 -1.8754 1.97868 160 -1.8673 1.96205 161 -1.1225 0.00000 162 -1.0423 0.00000 163 -0.0846 0.00000 164 0.0632 0.00000 165 0.7792 0.00000 166 0.9913 0.00000 167 1.3839 0.00000 168 1.5680 0.00000 169 1.8270 0.00000 170 1.8892 0.00000 171 2.0299 0.00000 172 2.0758 0.00000 173 2.5134 0.00000 174 2.5267 0.00000 175 2.6042 0.00000 176 2.7447 0.00000 177 2.8068 0.00000 178 2.8209 0.00000 179 3.0032 0.00000 180 3.0456 0.00000 181 3.1820 0.00000 182 3.2071 0.00000 183 3.2569 0.00000 184 3.3079 0.00000 185 3.3574 0.00000 186 3.3634 0.00000 187 3.6011 0.00000 188 3.6086 0.00000 189 3.6989 0.00000 190 3.7220 0.00000 191 3.8282 0.00000 192 3.8347 0.00000 193 4.0960 0.00000 194 4.1748 0.00000 195 4.2971 0.00000 196 4.3195 0.00000 197 4.4207 0.00000 198 4.4755 0.00000 199 4.5638 0.00000 200 4.6107 0.00000 201 4.7162 0.00000 202 4.8323 0.00000 203 4.8521 0.00000 204 4.9461 0.00000 205 4.9721 0.00000 206 4.9754 0.00000 207 5.0265 0.00000 208 5.1636 0.00000 209 5.2453 0.00000 210 5.3124 0.00000 211 5.4073 0.00000 212 5.4120 0.00000 213 5.4857 0.00000 214 5.5144 0.00000 215 5.5752 0.00000 216 5.6277 0.00000 217 5.6845 0.00000 218 5.6919 0.00000 219 5.7708 0.00000 220 5.8301 0.00000 221 5.8505 0.00000 222 5.9059 0.00000 223 5.9789 0.00000 224 5.9801 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.682 30.958 -0.003 0.011 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.916 -0.000 -0.000 10.350 -0.000 -0.001 0.002 0.011 -0.000 6.916 0.001 -0.000 10.351 0.002 -0.001 -0.007 -0.000 0.001 6.915 -0.001 0.002 10.348 -0.002 -0.006 10.350 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.351 0.002 -0.001 14.570 0.003 -0.004 -0.013 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.001 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 0.008 -0.042 0.021 -0.002 0.005 -0.004 0.007 0.015 -0.010 -0.018 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.007 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.000 -0.014 -0.042 0.001 0.007 0.098 -0.011 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.017 -0.007 0.021 -0.001 0.004 -0.011 0.118 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.003 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.018 0.001 -0.000 0.017 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.007 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289242 Edisp (eV): -5.27215 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78923.00491 79155.91234-85709.40360 -335.18206 487.13697 159.47493 Hartree 83703.62684 83977.66210-78036.28251 -140.08400 229.96859 120.46958 E(xc) -1470.19116 -1470.22142 -1473.32662 -0.92949 1.38035 0.29185 Local ************************159389.44600 428.94900 -656.99749 -280.20376 n-local -843.82627 -836.75598 -854.15207 -2.82724 1.71432 0.72850 augment 206.36676 210.11288 219.45310 2.96839 -3.98953 0.13869 Kinetic 6057.90433 6097.36919 6254.85444 46.79467 -59.29468 -1.07243 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72665 -6.67956 -5.85923 0.03636 0.11648 -0.04653 ------------------------------------------------------------------------------------- Total 2.96245 -2.20289 -2.53183 -0.27437 0.03501 -0.21917 in kB 2.55719 -1.90154 -2.18548 -0.23683 0.03022 -0.18919 external pressure = -0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.207E+00 0.147E+03 -.249E+01 0.103E+00 -.149E+03 -.763E+00 -.325E+00 0.141E+01 -.122E-03 0.870E-03 0.117E-03 0.322E+01 0.209E+00 0.147E+03 -.249E+01 0.103E+00 -.149E+03 -.763E+00 -.325E+00 0.141E+01 0.261E-03 -.108E-02 0.439E-04 0.138E+01 -.219E+01 -.278E+03 -.169E+01 0.162E+01 0.277E+03 0.315E+00 0.609E+00 0.120E+01 0.119E-03 0.756E-04 -.443E-03 0.138E+01 -.219E+01 -.278E+03 -.169E+01 0.162E+01 0.277E+03 0.315E+00 0.609E+00 0.120E+01 0.122E-03 0.361E-04 -.458E-03 -.742E+01 -.971E+01 -.290E+03 0.595E+01 0.113E+02 0.285E+03 0.144E+01 -.160E+01 0.549E+01 -.759E-03 0.963E-03 0.283E-02 0.410E+01 0.304E+01 0.994E+03 -.568E+01 -.573E+01 -.100E+04 0.160E+01 0.273E+01 0.619E+01 -.127E-02 0.243E-02 -.203E-02 -.742E+01 -.971E+01 -.290E+03 0.595E+01 0.113E+02 0.285E+03 0.144E+01 -.160E+01 0.549E+01 -.811E-03 0.643E-03 0.248E-02 0.410E+01 0.304E+01 0.994E+03 -.568E+01 -.573E+01 -.100E+04 0.160E+01 0.273E+01 0.619E+01 -.206E-02 0.275E-02 0.123E-01 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.180E+03 -.351E+02 0.208E+02 0.962E+01 0.213E-02 0.197E-02 0.184E-02 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.276E+02 0.166E+02 -.622E-02 0.977E-03 -.626E-03 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.180E+03 -.351E+02 0.208E+02 0.962E+01 0.210E-02 0.206E-02 0.233E-02 0.211E+03 -.155E+03 0.112E+04 -.244E+03 0.182E+03 -.113E+04 0.328E+02 -.276E+02 0.166E+02 0.153E-02 -.108E-01 -.141E-02 -.317E+02 -.973E+02 -.841E+03 0.355E+02 0.110E+03 0.872E+03 -.379E+01 -.123E+02 -.316E+02 0.190E-02 0.601E-03 0.440E-02 -.867E+01 0.229E+03 0.126E+04 0.103E+02 -.270E+03 -.130E+04 -.157E+01 0.410E+02 0.347E+02 0.124E-02 0.249E-02 0.863E-02 -.317E+02 -.973E+02 -.841E+03 0.355E+02 0.110E+03 0.872E+03 -.379E+01 -.123E+02 -.316E+02 0.189E-02 0.417E-03 0.433E-02 -.867E+01 0.229E+03 0.126E+04 0.103E+02 -.270E+03 -.130E+04 -.157E+01 0.410E+02 0.347E+02 0.162E-02 -.112E-01 0.502E-02 0.877E+01 -.189E+03 0.658E+02 -.113E+02 0.227E+03 -.994E+02 0.252E+01 -.378E+02 0.336E+02 -.399E-03 0.483E-02 0.830E-02 0.580E+02 0.103E+03 0.488E+03 -.632E+02 -.116E+03 -.459E+03 0.522E+01 0.134E+02 -.297E+02 0.472E-03 0.339E-02 -.322E-02 0.877E+01 -.189E+03 0.658E+02 -.113E+02 0.227E+03 -.994E+02 0.252E+01 -.378E+02 0.336E+02 -.541E-03 0.391E-02 0.821E-02 0.580E+02 0.103E+03 0.488E+03 -.632E+02 -.116E+03 -.459E+03 0.522E+01 0.134E+02 -.297E+02 -.192E-02 -.375E-02 0.116E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.542E+01 0.206E-04 0.212E-02 0.629E-02 -.238E+03 -.986E+02 0.104E+04 0.272E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.736E+01 -.368E-02 -.378E-02 0.322E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.542E+01 -.520E-04 0.208E-02 0.577E-02 -.238E+03 -.986E+02 0.104E+04 0.272E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.736E+01 0.491E-02 0.414E-02 0.340E-02 -.138E+02 -.234E+02 0.219E+03 0.402E+01 0.248E+02 -.257E+03 0.978E+01 -.135E+01 0.384E+02 -.911E-03 -.406E-02 0.565E-02 0.189E+02 0.360E+02 0.589E+03 -.105E+02 -.468E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 -.140E-02 0.239E-02 -.603E-02 -.138E+02 -.234E+02 0.219E+03 0.402E+01 0.248E+02 -.257E+03 0.978E+01 -.135E+01 0.384E+02 -.131E-02 -.600E-02 0.668E-02 0.189E+02 0.360E+02 0.589E+03 -.105E+02 -.468E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 0.360E-02 -.754E-02 -.740E-02 -.356E+02 0.304E+02 0.739E+02 0.732E+02 -.382E+02 -.551E+02 -.376E+02 0.769E+01 -.188E+02 -.551E-02 0.119E-01 -.243E-02 0.514E+02 -.565E+02 0.764E+03 -.760E+02 0.662E+02 -.756E+03 0.247E+02 -.967E+01 -.854E+01 -.289E-03 -.126E-01 0.531E-02 -.356E+02 0.304E+02 0.739E+02 0.732E+02 -.382E+02 -.551E+02 -.376E+02 0.769E+01 -.188E+02 -.608E-02 0.141E-01 -.330E-02 0.513E+02 -.565E+02 0.764E+03 -.760E+02 0.662E+02 -.756E+03 0.247E+02 -.967E+01 -.854E+01 0.376E-02 0.825E-03 0.457E-02 0.522E+02 -.275E+02 0.180E+03 -.735E+02 0.404E+02 -.151E+03 0.212E+02 -.130E+02 -.291E+02 0.421E-02 -.463E-02 0.493E-02 -.569E+02 -.846E+01 0.509E+03 0.422E+02 -.595E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 -.263E-02 0.203E-02 -.712E-02 0.522E+02 -.275E+02 0.180E+03 -.735E+02 0.404E+02 -.151E+03 0.212E+02 -.130E+02 -.291E+02 0.425E-02 -.611E-02 0.311E-04 -.569E+02 -.846E+01 0.509E+03 0.422E+02 -.595E+01 -.484E+03 0.147E+02 0.144E+02 -.252E+02 0.824E-03 0.161E-02 -.158E-02 0.821E+01 0.152E+00 -.747E+03 -.258E+02 0.604E+00 0.774E+03 0.176E+02 -.724E+00 -.269E+02 0.735E-02 -.126E-02 0.199E-03 0.163E+02 0.604E+01 -.108E+04 -.335E+02 0.127E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 0.563E-03 -.521E-02 -.136E-02 0.821E+01 0.152E+00 -.747E+03 -.258E+02 0.604E+00 0.774E+03 0.176E+02 -.724E+00 -.269E+02 0.732E-02 -.140E-02 0.284E-03 0.163E+02 0.604E+01 -.108E+04 -.335E+02 0.127E+02 0.111E+04 0.172E+02 -.187E+02 -.278E+02 0.567E-03 -.523E-02 -.143E-02 0.350E+01 0.102E+01 -.802E+03 0.110E+02 0.131E+01 0.829E+03 -.145E+02 -.232E+01 -.273E+02 0.579E-02 0.572E-02 -.514E-03 -.315E+02 0.179E+02 -.106E+04 0.672E+02 -.100E+02 0.108E+04 -.357E+02 -.799E+01 -.131E+02 -.583E-02 0.858E-02 -.945E-03 0.350E+01 0.102E+01 -.802E+03 0.110E+02 0.131E+01 0.829E+03 -.145E+02 -.232E+01 -.273E+02 0.577E-02 0.585E-02 -.598E-03 -.315E+02 0.179E+02 -.106E+04 0.672E+02 -.100E+02 0.108E+04 -.357E+02 -.799E+01 -.131E+02 -.584E-02 0.859E-02 -.881E-03 -.225E+02 -.441E+02 -.109E+04 0.426E+02 0.552E+02 0.106E+04 -.202E+02 -.111E+02 0.355E+02 0.598E-02 -.223E-02 -.721E-02 0.559E+01 -.870E+01 -.417E+03 -.422E+01 0.206E+02 0.442E+03 -.140E+01 -.119E+02 -.257E+02 0.491E-02 -.222E-02 -.932E-03 -.225E+02 -.441E+02 -.109E+04 0.426E+02 0.552E+02 0.106E+04 -.202E+02 -.111E+02 0.355E+02 0.598E-02 -.220E-02 -.721E-02 0.559E+01 -.870E+01 -.417E+03 -.422E+01 0.206E+02 0.442E+03 -.140E+01 -.119E+02 -.257E+02 0.488E-02 -.199E-02 -.611E-03 0.135E+02 -.435E+02 -.317E+02 -.158E+02 0.490E+02 0.375E+02 0.225E+01 -.544E+01 -.581E+01 0.261E-04 -.350E-04 0.518E-03 0.254E+01 0.156E+02 0.175E+03 -.745E+00 -.186E+02 -.180E+03 -.178E+01 0.305E+01 0.487E+01 -.102E-02 0.136E-02 0.787E-03 0.135E+02 -.435E+02 -.317E+02 -.158E+02 0.490E+02 0.375E+02 0.225E+01 -.544E+01 -.581E+01 0.890E-06 -.164E-03 0.694E-03 0.254E+01 0.156E+02 0.175E+03 -.745E+00 -.186E+02 -.180E+03 -.178E+01 0.305E+01 0.487E+01 0.989E-03 -.133E-02 -.665E-03 -.457E+02 0.346E+02 -.128E+01 0.514E+02 -.396E+02 0.452E+01 -.570E+01 0.500E+01 -.322E+01 0.878E-04 -.134E-04 0.410E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.514E+01 -.500E+01 0.186E+01 -.465E-03 0.119E-02 -.674E-03 -.457E+02 0.346E+02 -.128E+01 0.514E+02 -.396E+02 0.452E+01 -.570E+01 0.500E+01 -.322E+01 0.149E-04 -.316E-03 0.479E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.514E+01 -.500E+01 0.186E+01 0.138E-03 -.799E-03 0.499E-03 0.515E+02 0.530E+02 0.512E+02 -.572E+02 -.584E+02 -.538E+02 0.564E+01 0.551E+01 0.261E+01 -.561E-03 0.120E-03 -.570E-04 -.365E+02 -.223E+02 0.114E+03 0.428E+02 0.259E+02 -.114E+03 -.628E+01 -.365E+01 -.587E+00 -.216E-03 -.914E-03 0.869E-03 0.515E+02 0.530E+02 0.512E+02 -.572E+02 -.584E+02 -.538E+02 0.564E+01 0.551E+01 0.261E+01 -.644E-03 0.548E-03 -.108E-03 -.365E+02 -.223E+02 0.114E+03 0.428E+02 0.259E+02 -.114E+03 -.628E+01 -.365E+01 -.587E+00 0.911E-03 0.940E-03 -.273E-03 0.337E+02 -.596E+02 0.227E+02 -.372E+02 0.669E+02 -.234E+02 0.348E+01 -.730E+01 0.719E+00 -.701E-04 -.719E-04 0.206E-03 -.105E+02 0.252E+02 0.191E+03 0.113E+02 -.309E+02 -.196E+03 -.764E+00 0.575E+01 0.454E+01 -.571E-03 -.202E-02 0.189E-03 0.337E+02 -.596E+02 0.227E+02 -.372E+02 0.669E+02 -.234E+02 0.348E+01 -.730E+01 0.719E+00 -.137E-03 0.170E-03 -.148E-03 -.105E+02 0.252E+02 0.191E+03 0.113E+02 -.309E+02 -.196E+03 -.764E+00 0.575E+01 0.454E+01 0.528E-03 0.163E-02 0.452E-03 -.682E+02 -.121E+02 0.672E+02 0.758E+02 0.125E+02 -.696E+02 -.756E+01 -.429E+00 0.244E+01 -.358E-03 -.185E-03 0.864E-03 -.185E+01 -.219E+01 0.159E+03 -.112E+01 0.267E+01 -.163E+03 0.301E+01 -.463E+00 0.453E+01 -.923E-03 0.117E-03 -.998E-03 -.682E+02 -.121E+02 0.672E+02 0.758E+02 0.125E+02 -.696E+02 -.756E+01 -.429E+00 0.244E+01 -.543E-03 -.554E-03 -.838E-04 -.185E+01 -.219E+01 0.159E+03 -.112E+01 0.267E+01 -.163E+03 0.301E+01 -.463E+00 0.453E+01 0.937E-03 0.397E-04 0.122E-02 0.298E+02 0.301E+02 0.830E+02 -.321E+02 -.343E+02 -.869E+02 0.228E+01 0.416E+01 0.395E+01 0.306E-03 -.266E-03 0.998E-03 -.608E+02 -.370E+02 0.110E+03 0.676E+02 0.412E+02 -.111E+03 -.680E+01 -.415E+01 0.137E+01 -.101E-03 -.320E-04 -.499E-03 0.298E+02 0.301E+02 0.830E+02 -.321E+02 -.343E+02 -.869E+02 0.228E+01 0.416E+01 0.395E+01 0.447E-03 -.189E-03 -.398E-03 -.608E+02 -.370E+02 0.110E+03 0.676E+02 0.412E+02 -.111E+03 -.680E+01 -.415E+01 0.137E+01 -.789E-05 0.318E-03 0.145E-03 0.438E+01 -.175E+02 -.447E+02 -.566E+01 0.215E+02 0.394E+02 0.127E+01 -.404E+01 0.528E+01 0.216E-03 -.849E-04 0.851E-04 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.626E+00 0.747E+01 0.200E+01 0.204E-03 0.362E-03 -.241E-03 0.438E+01 -.175E+02 -.447E+02 -.566E+01 0.215E+02 0.394E+02 0.127E+01 -.404E+01 0.528E+01 0.212E-03 -.112E-03 0.122E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.626E+00 0.747E+01 0.200E+01 0.203E-03 0.365E-03 -.257E-03 -.498E+02 0.136E+02 -.991E+02 0.560E+02 -.174E+02 0.975E+02 -.616E+01 0.380E+01 0.156E+01 -.776E-04 0.142E-03 0.987E-04 -.477E+02 -.163E+02 -.141E+03 0.535E+02 0.185E+02 0.137E+03 -.580E+01 -.219E+01 0.363E+01 -.244E-03 -.296E-03 -.114E-03 -.498E+02 0.136E+02 -.991E+02 0.560E+02 -.174E+02 0.975E+02 -.616E+01 0.380E+01 0.156E+01 -.813E-04 0.109E-03 0.108E-03 -.477E+02 -.163E+02 -.141E+03 0.535E+02 0.185E+02 0.137E+03 -.580E+01 -.219E+01 0.363E+01 -.248E-03 -.307E-03 -.126E-03 0.417E+02 0.182E+02 -.110E+03 -.472E+02 -.222E+02 0.109E+03 0.554E+01 0.396E+01 0.148E+01 -.258E-04 0.149E-03 0.268E-04 0.727E+02 -.293E+02 -.200E+03 -.802E+02 0.324E+02 0.201E+03 0.754E+01 -.315E+01 -.166E+01 0.462E-03 0.707E-04 -.658E-03 0.417E+02 0.182E+02 -.110E+03 -.472E+02 -.222E+02 0.109E+03 0.554E+01 0.396E+01 0.148E+01 -.284E-04 0.178E-03 0.196E-04 0.727E+02 -.293E+02 -.200E+03 -.802E+02 0.324E+02 0.201E+03 0.754E+01 -.315E+01 -.166E+01 0.464E-03 0.743E-04 -.650E-03 -.360E+01 -.166E+02 -.505E+02 0.466E+01 0.206E+02 0.451E+02 -.109E+01 -.403E+01 0.537E+01 0.562E-04 -.333E-05 0.677E-03 0.219E+01 0.513E+02 -.132E+03 -.356E+01 -.575E+02 0.129E+03 0.134E+01 0.612E+01 0.375E+01 -.231E-03 -.594E-04 -.540E-03 -.360E+01 -.166E+02 -.505E+02 0.466E+01 0.206E+02 0.451E+02 -.109E+01 -.403E+01 0.537E+01 0.511E-04 0.245E-04 0.640E-03 0.219E+01 0.513E+02 -.132E+03 -.356E+01 -.575E+02 0.129E+03 0.134E+01 0.612E+01 0.375E+01 -.233E-03 -.597E-04 -.522E-03 0.664E+02 -.425E+02 -.218E+03 -.730E+02 0.466E+02 0.221E+03 0.659E+01 -.407E+01 -.318E+01 -.297E-04 0.356E-04 -.879E-03 0.381E+02 0.537E+01 -.585E+01 -.447E+02 -.643E+01 0.162E+01 0.662E+01 0.105E+01 0.420E+01 0.131E-03 -.169E-03 0.947E-04 0.664E+02 -.425E+02 -.218E+03 -.730E+02 0.466E+02 0.221E+03 0.659E+01 -.407E+01 -.318E+01 -.305E-04 0.389E-04 -.881E-03 0.381E+02 0.537E+01 -.585E+01 -.447E+02 -.643E+01 0.162E+01 0.662E+01 0.105E+01 0.420E+01 0.120E-03 -.120E-03 0.169E-03 -.286E+02 0.524E+02 -.241E+03 0.314E+02 -.581E+02 0.246E+03 -.284E+01 0.576E+01 -.544E+01 0.310E-03 0.167E-04 -.122E-02 -.316E+02 0.220E+02 -.880E+01 0.379E+02 -.246E+02 0.493E+01 -.623E+01 0.265E+01 0.385E+01 -.517E-05 0.114E-04 0.464E-03 -.286E+02 0.524E+02 -.241E+03 0.314E+02 -.581E+02 0.246E+03 -.284E+01 0.576E+01 -.544E+01 0.310E-03 0.135E-04 -.123E-02 -.316E+02 0.220E+02 -.880E+01 0.379E+02 -.246E+02 0.493E+01 -.623E+01 0.265E+01 0.385E+01 -.502E-05 -.272E-04 0.376E-03 ----------------------------------------------------------------------------------------------- 0.217E+02 0.519E+02 0.113E+03 -.654E-12 -.451E-12 -.329E-11 -.218E+02 -.519E+02 -.114E+03 0.367E-01 0.502E-02 0.582E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17307 -0.09922 15.12488 -0.020795 -0.008510 -0.002184 3.43217 4.85108 15.12488 -0.020795 -0.008510 -0.002184 6.94712 9.11729 21.18964 -0.003913 0.024743 0.007205 3.34188 4.16700 21.18964 -0.003913 0.024743 0.007205 3.18411 8.17020 18.92862 -0.030876 0.002921 -0.024086 3.82587 1.58476 12.61396 0.026365 0.044501 -0.007343 6.78935 3.21990 18.92862 -0.030876 0.002921 -0.024086 0.22064 6.53506 12.61396 0.026365 0.044501 -0.007343 0.83169 2.42830 18.73194 0.009836 -0.018044 0.008759 6.35309 7.50964 12.34988 0.007462 0.003605 -0.005907 4.43693 7.37859 18.73194 0.009836 -0.018044 0.008759 2.74786 2.55935 12.34988 0.007462 0.003605 -0.005907 3.26987 8.79764 20.35159 0.006388 -0.006507 0.008203 3.86931 0.46385 11.70897 0.019464 0.000877 -0.020962 6.87510 3.84735 20.35159 0.006388 -0.006507 0.008203 0.26408 5.41414 11.70897 0.019464 0.000877 -0.020962 3.04974 9.24173 17.96956 0.024573 -0.001340 0.009291 3.59569 1.02030 14.06717 0.007209 -0.011533 0.043635 6.65498 4.29144 17.96956 0.024573 -0.001340 0.009291 -0.00954 5.97060 14.06717 0.007209 -0.011533 0.043635 2.03328 7.23222 18.94246 0.031473 -0.010902 -0.013551 5.15012 2.32027 12.69716 -0.062445 -0.039844 -0.008547 5.63852 2.28193 18.94246 0.031473 -0.010902 -0.013551 1.54488 7.27056 12.69716 -0.062445 -0.039844 -0.008547 1.23292 0.72431 16.45738 -0.029593 -0.000630 -0.003397 5.39100 8.86799 14.27307 -0.001359 -0.021108 -0.004062 4.83815 5.67460 16.45738 -0.029593 -0.000630 -0.003397 1.78577 3.91769 14.27307 -0.001359 -0.021108 -0.004062 1.97964 5.09483 16.74581 -0.050032 -0.023976 0.015186 4.86333 4.70302 13.77928 -0.006848 -0.011410 0.003284 5.58488 0.14454 16.74581 -0.050032 -0.023976 0.015186 1.25810 9.65332 13.77928 -0.006848 -0.011410 0.003284 0.52085 7.78708 15.85519 -0.036758 -0.009702 0.003253 6.63172 1.92961 14.70189 -0.006428 -0.013606 -0.011771 4.12608 2.83679 15.85519 -0.036758 -0.009702 0.003253 3.02648 6.87991 14.70189 -0.006428 -0.013606 -0.011771 1.21854 0.63495 20.58822 0.001387 0.013571 0.014522 1.31017 7.92113 21.92626 -0.004256 -0.007598 -0.009434 4.82377 5.58524 20.58822 0.001387 0.013571 0.014522 4.91540 2.97083 21.92626 -0.004256 -0.007598 -0.009434 1.73904 5.41940 20.77529 -0.003144 0.001860 0.029424 1.98177 2.78709 22.07067 0.013585 -0.017616 0.012917 5.34427 0.46911 20.77529 -0.003144 0.001860 0.029424 5.58701 7.73739 22.07067 0.013585 -0.017616 0.012917 3.45931 5.07961 23.14311 -0.064202 0.020039 -0.009625 3.25929 3.25122 19.42250 -0.019377 0.005043 0.010901 7.06454 0.12932 23.14311 -0.064202 0.020039 -0.009625 6.86453 8.20151 19.42250 -0.019377 0.005043 0.010901 0.97772 1.35158 17.15908 -0.032815 0.016573 -0.034317 5.70180 8.34766 13.43311 0.025724 0.002400 0.010721 4.58296 6.30188 17.15908 -0.032815 0.016573 -0.034317 2.09656 3.39737 13.43311 0.025724 0.002400 0.010721 1.90371 0.13931 16.86158 0.020331 -0.010398 -0.002065 4.70353 9.54544 14.01078 0.006017 0.013288 -0.004096 5.50894 5.08960 16.86158 0.020331 -0.010398 -0.002065 1.09830 4.59515 14.01078 0.006017 0.013288 -0.004096 1.30150 4.46258 16.43610 0.007294 0.038154 0.007149 5.73276 5.19127 13.85445 -0.000335 0.002905 -0.010612 4.90673 9.41287 16.43610 0.007294 0.038154 0.007149 2.12752 0.24098 13.85445 -0.000335 0.002905 -0.010612 1.54090 5.96923 16.64901 0.011526 0.000917 0.000618 4.98230 3.91563 13.17395 0.003636 0.012308 0.003658 5.14614 1.01894 16.64901 0.011526 0.000917 0.000618 1.37707 8.86593 13.17395 0.003636 0.012308 0.003658 1.45744 7.83638 15.54848 0.051705 0.006001 -0.018645 6.05364 2.03388 13.83160 0.027023 0.012441 -0.000003 5.06267 2.88608 15.54848 0.051705 0.006001 -0.018645 2.44841 6.98418 13.83160 0.027023 0.012441 -0.000003 0.16579 7.09113 15.17632 -0.008239 -0.003064 0.022748 0.24524 2.43545 14.52486 0.008014 0.000018 -0.010561 3.77103 2.14083 15.17632 -0.008239 -0.003064 0.022748 3.85048 7.38574 14.52486 0.008014 0.000018 -0.010561 1.03633 1.24029 19.79238 -0.014219 -0.046870 -0.017385 1.23735 6.96913 21.65874 -0.000602 0.010632 0.014377 4.64156 6.19058 19.79238 -0.014219 -0.046870 -0.017385 4.84259 2.01883 21.65874 -0.000602 0.010632 0.014377 2.04716 0.12183 20.36639 -0.009958 -0.031379 -0.006604 2.11863 8.21557 21.40623 0.020671 -0.011444 0.020961 5.65240 5.07213 20.36639 -0.009958 -0.031379 -0.006604 5.72386 3.26527 21.40623 0.020671 -0.011444 0.020961 0.93822 4.84772 20.54729 -0.000553 0.018830 0.004564 1.09685 3.14775 22.25625 0.015709 0.019316 -0.056536 4.54345 -0.10257 20.54729 -0.000553 0.018830 0.004564 4.70209 8.09804 22.25625 0.015709 0.019316 -0.056536 1.89369 6.02229 19.97228 -0.003605 0.007547 -0.010210 1.77940 1.95410 21.54878 -0.013633 0.009591 0.045285 5.49892 1.07199 19.97228 -0.003605 0.007547 -0.010210 5.38464 6.90440 21.54878 -0.013633 0.009591 0.045285 2.69085 5.53281 23.53352 0.048020 -0.018150 -0.022214 2.43732 3.11375 18.89399 0.011873 -0.001759 0.002085 6.29609 0.58252 23.53352 0.048020 -0.018150 -0.022214 6.04256 8.06405 18.89399 0.011873 -0.001759 0.002085 0.15757 -0.53010 23.79226 0.005006 -0.000039 0.011075 0.44142 7.86113 18.92859 0.013695 0.037347 0.004292 3.76281 4.42019 23.79226 0.005006 -0.000039 0.011075 4.04666 2.91083 18.92859 0.013695 0.037347 0.004292 ----------------------------------------------------------------------------------- total drift: 0.002824 -0.004207 0.010917 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6231360448 eV energy without entropy= -504.6139524234 energy(sigma->0) = -504.61854423 d Force = 0.5110876E-03[ 0.673E-04, 0.955E-03] d Energy = 0.5181436E-03-0.706E-05 d Force = 0.3195700E+01[ 0.321E+01, 0.318E+01] d Ewald = 0.3195713E+01-0.136E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9193381E-03 (-0.8306961E-01) number of electron 319.9999982 magnetization augmentation part 24.2870422 magnetization free energy = -0.499350070799E+03 energy without entropy= -0.499341090084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1635213E-02 (-0.1785340E-02) number of electron 319.9999982 magnetization augmentation part 24.2860899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.499351706012E+03 energy without entropy= -0.499342288845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7995234E-04 (-0.3862641E-04) number of electron 319.9999982 magnetization augmentation part 24.2888450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 0.9335 1.3032 free energy = -0.499351626060E+03 energy without entropy= -0.499343213381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9783794E-04 (-0.4057932E-04) number of electron 319.9999982 magnetization augmentation part 24.2817604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.0457 0.9389 0.2995 free energy = -0.499351723898E+03 energy without entropy= -0.499340606424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1254518E-03 (-0.1833500E-04) number of electron 319.9999982 magnetization augmentation part 24.2882595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.2453 0.9129 0.9129 0.2731 free energy = -0.499351598446E+03 energy without entropy= -0.499342874124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1006101E-05 (-0.1019658E-04) number of electron 319.9999982 magnetization augmentation part 24.2870129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.3078 1.0152 1.0152 0.2722 0.4303 free energy = -0.499351599452E+03 energy without entropy= -0.499342410508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3771220E-05 (-0.5044808E-05) number of electron 319.9999982 magnetization augmentation part 24.2870129 magnetization free energy = -0.499351595681E+03 energy without entropy= -0.499342509351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5504 2 -41.5504 3 -44.5929 4 -44.5929 5 -99.9332 6 -95.9706 7 -99.9332 8 -95.9707 9 -79.7255 10 -75.6426 11 -79.7255 12 -75.6422 13 -79.9526 14 -75.2546 15 -79.9526 16 -75.2553 17 -79.2648 18 -76.1217 19 -79.2648 20 -76.1217 21 -79.6086 22 -75.9029 23 -79.6086 24 -75.9033 25 -78.3811 26 -77.0338 27 -78.3811 28 -77.0338 29 -78.5533 30 -76.5416 31 -78.5533 32 -76.5416 33 -77.5038 34 -77.3003 35 -77.5038 36 -77.3003 37 -80.6579 38 -80.6485 39 -80.6579 40 -80.6485 41 -80.5301 42 -80.8338 43 -80.5301 44 -80.8338 45 -81.7217 46 -79.8565 47 -81.7217 48 -79.8565 49 -42.3172 50 -39.4734 51 -42.3172 52 -39.4732 53 -42.1367 54 -40.2867 55 -42.1367 56 -40.2867 57 -42.3574 58 -39.7830 59 -42.3574 60 -39.7830 61 -42.1571 62 -39.6852 63 -42.1571 64 -39.6854 65 -41.2700 66 -39.5945 67 -41.2700 68 -39.5946 69 -40.0716 70 -41.0493 71 -40.0715 72 -41.0494 73 -43.4817 74 -44.1692 75 -43.4817 76 -44.1692 77 -43.9452 78 -43.8686 79 -43.9452 80 -43.8686 81 -43.6066 82 -44.9010 83 -43.6066 84 -44.9010 85 -43.4194 86 -43.8902 87 -43.4194 88 -43.8902 89 -45.5956 90 -43.2368 91 -45.5956 92 -43.2368 93 -45.4865 94 -43.1444 95 -45.4865 96 -43.1444 E-fermi : -1.7926 XC(G=0): -4.3000 alpha+bet : -3.1374 Fermi energy: -1.7926422250 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3843 2.00000 2 -28.3665 2.00000 3 -26.4110 2.00000 4 -26.4032 2.00000 5 -25.6743 2.00000 6 -25.6245 2.00000 7 -25.4425 2.00000 8 -25.4091 2.00000 9 -25.3017 2.00000 10 -25.1272 2.00000 11 -24.9819 2.00000 12 -24.9800 2.00000 13 -24.5357 2.00000 14 -24.5353 2.00000 15 -24.3785 2.00000 16 -24.3574 2.00000 17 -24.2197 2.00000 18 -24.2144 2.00000 19 -24.1957 2.00000 20 -24.1861 2.00000 21 -24.0239 2.00000 22 -23.9039 2.00000 23 -23.3087 2.00000 24 -23.2928 2.00000 25 -23.1261 2.00000 26 -23.1166 2.00000 27 -22.1539 2.00000 28 -22.1517 2.00000 29 -21.7919 2.00000 30 -21.7888 2.00000 31 -21.5650 2.00000 32 -21.4812 2.00000 33 -21.2129 2.00000 34 -21.1138 2.00000 35 -20.3102 2.00000 36 -20.2581 2.00000 37 -20.2300 2.00000 38 -20.1989 2.00000 39 -20.0568 2.00000 40 -19.9790 2.00000 41 -14.7119 2.00000 42 -14.2966 2.00000 43 -14.2631 2.00000 44 -14.2624 2.00000 45 -13.7348 2.00000 46 -13.5986 2.00000 47 -13.2760 2.00000 48 -13.2690 2.00000 49 -13.1620 2.00000 50 -12.9081 2.00000 51 -12.8653 2.00000 52 -12.7297 2.00000 53 -12.6554 2.00000 54 -12.5652 2.00000 55 -11.9486 2.00000 56 -11.7716 2.00000 57 -11.5937 2.00000 58 -11.4844 2.00000 59 -11.4671 2.00000 60 -11.3369 2.00000 61 -11.2627 2.00000 62 -11.0966 2.00000 63 -11.0195 2.00000 64 -10.9980 2.00000 65 -10.8041 2.00000 66 -10.8037 2.00000 67 -10.6313 2.00000 68 -10.6084 2.00000 69 -10.4702 2.00000 70 -10.4050 2.00000 71 -10.2929 2.00000 72 -10.1360 2.00000 73 -10.0231 2.00000 74 -9.9964 2.00000 75 -9.9481 2.00000 76 -9.9341 2.00000 77 -9.9197 2.00000 78 -9.7427 2.00000 79 -9.6639 2.00000 80 -9.6537 2.00000 81 -9.6363 2.00000 82 -9.5142 2.00000 83 -9.5053 2.00000 84 -9.3917 2.00000 85 -9.1398 2.00000 86 -8.7584 2.00000 87 -8.6650 2.00000 88 -8.5655 2.00000 89 -8.5073 2.00000 90 -8.4015 2.00000 91 -8.3743 2.00000 92 -8.3259 2.00000 93 -8.3081 2.00000 94 -8.2478 2.00000 95 -8.1254 2.00000 96 -8.1214 2.00000 97 -8.0254 2.00000 98 -8.0030 2.00000 99 -7.9391 2.00000 100 -7.8607 2.00000 101 -7.8394 2.00000 102 -7.7925 2.00000 103 -7.7895 2.00000 104 -7.7303 2.00000 105 -7.7119 2.00000 106 -7.7033 2.00000 107 -7.6977 2.00000 108 -7.6102 2.00000 109 -7.6067 2.00000 110 -7.5572 2.00000 111 -7.5373 2.00000 112 -7.4328 2.00000 113 -7.4276 2.00000 114 -7.2374 2.00000 115 -7.0736 2.00000 116 -6.9153 2.00000 117 -6.7748 2.00000 118 -6.7518 2.00000 119 -6.7059 2.00000 120 -6.6642 2.00000 121 -6.6468 2.00000 122 -6.6450 2.00000 123 -6.4690 2.00000 124 -6.4216 2.00000 125 -6.2486 2.00000 126 -6.1657 2.00000 127 -6.0579 2.00000 128 -6.0363 2.00000 129 -5.9949 2.00000 130 -5.9655 2.00000 131 -5.9169 2.00000 132 -5.8581 2.00000 133 -5.3736 2.00000 134 -5.2912 2.00000 135 -5.2679 2.00000 136 -5.2069 2.00000 137 -5.0030 2.00000 138 -4.9466 2.00000 139 -4.8367 2.00000 140 -4.7044 2.00000 141 -4.4995 2.00000 142 -4.4305 2.00000 143 -4.3709 2.00000 144 -4.2563 2.00000 145 -4.2065 2.00000 146 -4.1177 2.00000 147 -3.8882 2.00000 148 -3.8630 2.00000 149 -3.7389 2.00000 150 -3.7372 2.00000 151 -3.6377 2.00000 152 -3.6206 2.00000 153 -3.4564 2.00000 154 -3.3670 2.00000 155 -2.4244 2.00000 156 -2.3598 2.00000 157 -2.1821 2.00000 158 -2.0863 2.00000 159 -1.8813 1.98786 160 -1.8495 1.89210 161 -1.7634 0.40760 162 -0.5576 0.00000 163 -0.0536 0.00000 164 0.0234 0.00000 165 0.6383 0.00000 166 1.0349 0.00000 167 1.4687 0.00000 168 1.6257 0.00000 169 1.7787 0.00000 170 1.8818 0.00000 171 2.0190 0.00000 172 2.1615 0.00000 173 2.4528 0.00000 174 2.4566 0.00000 175 2.6742 0.00000 176 2.7107 0.00000 177 2.8185 0.00000 178 2.8970 0.00000 179 2.9285 0.00000 180 3.0467 0.00000 181 3.0571 0.00000 182 3.1519 0.00000 183 3.1822 0.00000 184 3.2404 0.00000 185 3.3169 0.00000 186 3.4541 0.00000 187 3.5252 0.00000 188 3.6369 0.00000 189 3.6971 0.00000 190 3.7872 0.00000 191 3.8434 0.00000 192 3.9882 0.00000 193 4.0179 0.00000 194 4.1460 0.00000 195 4.1492 0.00000 196 4.2330 0.00000 197 4.3285 0.00000 198 4.3476 0.00000 199 4.4996 0.00000 200 4.5438 0.00000 201 4.6729 0.00000 202 4.6902 0.00000 203 4.9301 0.00000 204 4.9513 0.00000 205 5.0252 0.00000 206 5.1396 0.00000 207 5.1449 0.00000 208 5.2356 0.00000 209 5.2804 0.00000 210 5.3553 0.00000 211 5.3836 0.00000 212 5.4566 0.00000 213 5.4711 0.00000 214 5.5981 0.00000 215 5.6426 0.00000 216 5.6635 0.00000 217 5.7125 0.00000 218 5.7210 0.00000 219 5.7893 0.00000 220 5.8732 0.00000 221 5.9356 0.00000 222 5.9388 0.00000 223 5.9958 0.00000 224 6.0303 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3775 2.00000 2 -28.3687 2.00000 3 -26.4088 2.00000 4 -26.4049 2.00000 5 -25.6627 2.00000 6 -25.6377 2.00000 7 -25.4377 2.00000 8 -25.4208 2.00000 9 -25.2592 2.00000 10 -25.1684 2.00000 11 -24.9962 2.00000 12 -24.9960 2.00000 13 -24.5934 2.00000 14 -24.5817 2.00000 15 -24.3725 2.00000 16 -24.3619 2.00000 17 -24.2744 2.00000 18 -24.2642 2.00000 19 -24.0937 2.00000 20 -24.0627 2.00000 21 -23.9834 2.00000 22 -23.9043 2.00000 23 -23.3075 2.00000 24 -23.2996 2.00000 25 -23.1225 2.00000 26 -23.1175 2.00000 27 -22.1506 2.00000 28 -22.1492 2.00000 29 -21.8178 2.00000 30 -21.8172 2.00000 31 -21.5224 2.00000 32 -21.4797 2.00000 33 -21.1827 2.00000 34 -21.1360 2.00000 35 -20.2923 2.00000 36 -20.2618 2.00000 37 -20.2359 2.00000 38 -20.2248 2.00000 39 -20.0306 2.00000 40 -19.9919 2.00000 41 -14.6981 2.00000 42 -14.5161 2.00000 43 -14.2752 2.00000 44 -14.2668 2.00000 45 -13.7307 2.00000 46 -13.6491 2.00000 47 -13.2918 2.00000 48 -13.2228 2.00000 49 -13.0566 2.00000 50 -13.0275 2.00000 51 -12.9667 2.00000 52 -12.8497 2.00000 53 -12.5906 2.00000 54 -12.4231 2.00000 55 -11.8912 2.00000 56 -11.8441 2.00000 57 -11.4944 2.00000 58 -11.4502 2.00000 59 -11.2977 2.00000 60 -11.2348 2.00000 61 -11.1787 2.00000 62 -11.0925 2.00000 63 -10.9795 2.00000 64 -10.9776 2.00000 65 -10.7953 2.00000 66 -10.7038 2.00000 67 -10.6948 2.00000 68 -10.6395 2.00000 69 -10.5174 2.00000 70 -10.4684 2.00000 71 -10.2065 2.00000 72 -10.0967 2.00000 73 -10.0604 2.00000 74 -9.9677 2.00000 75 -9.9299 2.00000 76 -9.9211 2.00000 77 -9.8712 2.00000 78 -9.8519 2.00000 79 -9.7191 2.00000 80 -9.6830 2.00000 81 -9.5927 2.00000 82 -9.5042 2.00000 83 -9.4694 2.00000 84 -9.3677 2.00000 85 -9.0882 2.00000 86 -8.8157 2.00000 87 -8.7209 2.00000 88 -8.5929 2.00000 89 -8.5104 2.00000 90 -8.4268 2.00000 91 -8.3781 2.00000 92 -8.3726 2.00000 93 -8.2272 2.00000 94 -8.2254 2.00000 95 -8.0887 2.00000 96 -8.0717 2.00000 97 -8.0124 2.00000 98 -8.0064 2.00000 99 -7.9973 2.00000 100 -7.9755 2.00000 101 -7.8997 2.00000 102 -7.8934 2.00000 103 -7.8121 2.00000 104 -7.7802 2.00000 105 -7.6966 2.00000 106 -7.6605 2.00000 107 -7.6574 2.00000 108 -7.6016 2.00000 109 -7.5672 2.00000 110 -7.5288 2.00000 111 -7.5182 2.00000 112 -7.4976 2.00000 113 -7.3915 2.00000 114 -7.3594 2.00000 115 -6.9953 2.00000 116 -6.9644 2.00000 117 -6.7660 2.00000 118 -6.7609 2.00000 119 -6.7024 2.00000 120 -6.6793 2.00000 121 -6.6506 2.00000 122 -6.6154 2.00000 123 -6.3621 2.00000 124 -6.3515 2.00000 125 -6.2340 2.00000 126 -6.2067 2.00000 127 -6.1793 2.00000 128 -6.0765 2.00000 129 -6.0003 2.00000 130 -5.9889 2.00000 131 -5.9591 2.00000 132 -5.9503 2.00000 133 -5.3948 2.00000 134 -5.3427 2.00000 135 -5.2475 2.00000 136 -5.2042 2.00000 137 -4.9792 2.00000 138 -4.9502 2.00000 139 -4.8271 2.00000 140 -4.7614 2.00000 141 -4.4782 2.00000 142 -4.4553 2.00000 143 -4.3113 2.00000 144 -4.2641 2.00000 145 -4.2114 2.00000 146 -4.1844 2.00000 147 -3.8889 2.00000 148 -3.8863 2.00000 149 -3.7244 2.00000 150 -3.7130 2.00000 151 -3.6435 2.00000 152 -3.6414 2.00000 153 -3.4240 2.00000 154 -3.3785 2.00000 155 -2.3978 2.00000 156 -2.3668 2.00000 157 -2.1545 2.00000 158 -2.1074 2.00000 159 -1.8801 1.98662 160 -1.8645 1.95782 161 -1.4170 0.00000 162 -0.6726 0.00000 163 0.0449 0.00000 164 0.2300 0.00000 165 0.4725 0.00000 166 0.9447 0.00000 167 1.1995 0.00000 168 1.5182 0.00000 169 1.6364 0.00000 170 1.8150 0.00000 171 2.1390 0.00000 172 2.3094 0.00000 173 2.4030 0.00000 174 2.4966 0.00000 175 2.6252 0.00000 176 2.7113 0.00000 177 2.7834 0.00000 178 2.8922 0.00000 179 3.0880 0.00000 180 3.1319 0.00000 181 3.2258 0.00000 182 3.2592 0.00000 183 3.3129 0.00000 184 3.3152 0.00000 185 3.3418 0.00000 186 3.4070 0.00000 187 3.4709 0.00000 188 3.6512 0.00000 189 3.7599 0.00000 190 3.8121 0.00000 191 3.8543 0.00000 192 3.9671 0.00000 193 4.0615 0.00000 194 4.1275 0.00000 195 4.1394 0.00000 196 4.3716 0.00000 197 4.4575 0.00000 198 4.5047 0.00000 199 4.5576 0.00000 200 4.6462 0.00000 201 4.7104 0.00000 202 4.7362 0.00000 203 4.8234 0.00000 204 4.8697 0.00000 205 4.8929 0.00000 206 5.0116 0.00000 207 5.0613 0.00000 208 5.1689 0.00000 209 5.1746 0.00000 210 5.3310 0.00000 211 5.4032 0.00000 212 5.4339 0.00000 213 5.4783 0.00000 214 5.5131 0.00000 215 5.5895 0.00000 216 5.5950 0.00000 217 5.6674 0.00000 218 5.8037 0.00000 219 5.8136 0.00000 220 5.8995 0.00000 221 5.9174 0.00000 222 5.9255 0.00000 223 6.0001 0.00000 224 6.0808 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3754 2.00000 2 -28.3754 2.00000 3 -26.4070 2.00000 4 -26.4070 2.00000 5 -25.6450 2.00000 6 -25.6450 2.00000 7 -25.4598 2.00000 8 -25.4598 2.00000 9 -25.1594 2.00000 10 -25.1594 2.00000 11 -25.0103 2.00000 12 -25.0103 2.00000 13 -24.5353 2.00000 14 -24.5353 2.00000 15 -24.3682 2.00000 16 -24.3678 2.00000 17 -24.2160 2.00000 18 -24.2160 2.00000 19 -24.1948 2.00000 20 -24.1948 2.00000 21 -23.9568 2.00000 22 -23.9568 2.00000 23 -23.3008 2.00000 24 -23.3008 2.00000 25 -23.1220 2.00000 26 -23.1220 2.00000 27 -22.1529 2.00000 28 -22.1529 2.00000 29 -21.7912 2.00000 30 -21.7912 2.00000 31 -21.5215 2.00000 32 -21.5215 2.00000 33 -21.1673 2.00000 34 -21.1673 2.00000 35 -20.2802 2.00000 36 -20.2798 2.00000 37 -20.2143 2.00000 38 -20.2139 2.00000 39 -20.0189 2.00000 40 -20.0188 2.00000 41 -14.5536 2.00000 42 -14.5536 2.00000 43 -14.2714 2.00000 44 -14.2714 2.00000 45 -13.4782 2.00000 46 -13.4782 2.00000 47 -13.3734 2.00000 48 -13.3734 2.00000 49 -13.0498 2.00000 50 -13.0498 2.00000 51 -12.8113 2.00000 52 -12.8113 2.00000 53 -12.6765 2.00000 54 -12.6765 2.00000 55 -11.7613 2.00000 56 -11.7613 2.00000 57 -11.5435 2.00000 58 -11.5435 2.00000 59 -11.3719 2.00000 60 -11.3719 2.00000 61 -11.2452 2.00000 62 -11.2452 2.00000 63 -10.9765 2.00000 64 -10.9765 2.00000 65 -10.7533 2.00000 66 -10.7532 2.00000 67 -10.6615 2.00000 68 -10.6615 2.00000 69 -10.5818 2.00000 70 -10.5817 2.00000 71 -10.1755 2.00000 72 -10.1755 2.00000 73 -9.9763 2.00000 74 -9.9763 2.00000 75 -9.9302 2.00000 76 -9.9302 2.00000 77 -9.7349 2.00000 78 -9.7349 2.00000 79 -9.6495 2.00000 80 -9.6494 2.00000 81 -9.6447 2.00000 82 -9.6447 2.00000 83 -9.4792 2.00000 84 -9.4792 2.00000 85 -8.9483 2.00000 86 -8.9482 2.00000 87 -8.5824 2.00000 88 -8.5824 2.00000 89 -8.4592 2.00000 90 -8.4592 2.00000 91 -8.3511 2.00000 92 -8.3511 2.00000 93 -8.3158 2.00000 94 -8.3158 2.00000 95 -8.0964 2.00000 96 -8.0963 2.00000 97 -8.0091 2.00000 98 -8.0091 2.00000 99 -7.9117 2.00000 100 -7.9117 2.00000 101 -7.8608 2.00000 102 -7.8608 2.00000 103 -7.7285 2.00000 104 -7.7285 2.00000 105 -7.6764 2.00000 106 -7.6764 2.00000 107 -7.6077 2.00000 108 -7.6077 2.00000 109 -7.5627 2.00000 110 -7.5627 2.00000 111 -7.5003 2.00000 112 -7.5002 2.00000 113 -7.3618 2.00000 114 -7.3617 2.00000 115 -7.0565 2.00000 116 -7.0565 2.00000 117 -6.8177 2.00000 118 -6.8177 2.00000 119 -6.7037 2.00000 120 -6.7037 2.00000 121 -6.6002 2.00000 122 -6.6000 2.00000 123 -6.4064 2.00000 124 -6.4063 2.00000 125 -6.1344 2.00000 126 -6.1344 2.00000 127 -6.0874 2.00000 128 -6.0873 2.00000 129 -6.0047 2.00000 130 -6.0047 2.00000 131 -5.8883 2.00000 132 -5.8883 2.00000 133 -5.3128 2.00000 134 -5.3128 2.00000 135 -5.2400 2.00000 136 -5.2400 2.00000 137 -4.9781 2.00000 138 -4.9781 2.00000 139 -4.7592 2.00000 140 -4.7591 2.00000 141 -4.4551 2.00000 142 -4.4551 2.00000 143 -4.3015 2.00000 144 -4.3014 2.00000 145 -4.2049 2.00000 146 -4.2049 2.00000 147 -3.8809 2.00000 148 -3.8807 2.00000 149 -3.7092 2.00000 150 -3.7089 2.00000 151 -3.6622 2.00000 152 -3.6620 2.00000 153 -3.4050 2.00000 154 -3.4050 2.00000 155 -2.3856 2.00000 156 -2.3853 2.00000 157 -2.1342 2.00000 158 -2.1338 2.00000 159 -1.8698 1.97085 160 -1.8693 1.96983 161 -1.3598 0.00000 162 -1.3598 0.00000 163 0.2987 0.00000 164 0.2987 0.00000 165 1.0958 0.00000 166 1.0958 0.00000 167 1.1862 0.00000 168 1.1862 0.00000 169 1.6959 0.00000 170 1.6959 0.00000 171 2.0102 0.00000 172 2.0102 0.00000 173 2.4543 0.00000 174 2.4543 0.00000 175 2.7080 0.00000 176 2.7080 0.00000 177 2.9213 0.00000 178 2.9213 0.00000 179 3.0886 0.00000 180 3.0886 0.00000 181 3.1793 0.00000 182 3.1793 0.00000 183 3.2615 0.00000 184 3.2615 0.00000 185 3.3533 0.00000 186 3.3533 0.00000 187 3.5939 0.00000 188 3.5939 0.00000 189 3.7012 0.00000 190 3.7013 0.00000 191 3.9572 0.00000 192 3.9572 0.00000 193 4.2188 0.00000 194 4.2188 0.00000 195 4.2923 0.00000 196 4.2923 0.00000 197 4.4309 0.00000 198 4.4309 0.00000 199 4.5043 0.00000 200 4.5043 0.00000 201 4.7153 0.00000 202 4.7154 0.00000 203 4.8225 0.00000 204 4.8225 0.00000 205 4.9518 0.00000 206 4.9519 0.00000 207 5.0599 0.00000 208 5.0599 0.00000 209 5.1007 0.00000 210 5.1008 0.00000 211 5.3417 0.00000 212 5.3418 0.00000 213 5.4509 0.00000 214 5.4510 0.00000 215 5.6122 0.00000 216 5.6122 0.00000 217 5.7131 0.00000 218 5.7131 0.00000 219 5.7306 0.00000 220 5.7306 0.00000 221 5.8662 0.00000 222 5.8662 0.00000 223 5.9134 0.00000 224 5.9134 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3739 2.00000 2 -28.3723 2.00000 3 -26.4071 2.00000 4 -26.4066 2.00000 5 -25.6530 2.00000 6 -25.6309 2.00000 7 -25.4699 2.00000 8 -25.4627 2.00000 9 -25.1635 2.00000 10 -25.1411 2.00000 11 -25.0629 2.00000 12 -24.9865 2.00000 13 -24.6006 2.00000 14 -24.5907 2.00000 15 -24.3676 2.00000 16 -24.3668 2.00000 17 -24.2721 2.00000 18 -24.2654 2.00000 19 -24.0928 2.00000 20 -24.0616 2.00000 21 -23.9679 2.00000 22 -23.9150 2.00000 23 -23.3053 2.00000 24 -23.3014 2.00000 25 -23.1252 2.00000 26 -23.1155 2.00000 27 -22.1503 2.00000 28 -22.1496 2.00000 29 -21.8248 2.00000 30 -21.8147 2.00000 31 -21.5137 2.00000 32 -21.4769 2.00000 33 -21.1916 2.00000 34 -21.1341 2.00000 35 -20.2934 2.00000 36 -20.2645 2.00000 37 -20.2299 2.00000 38 -20.2269 2.00000 39 -20.0359 2.00000 40 -19.9865 2.00000 41 -14.6413 2.00000 42 -14.6112 2.00000 43 -14.2776 2.00000 44 -14.2655 2.00000 45 -13.6316 2.00000 46 -13.5131 2.00000 47 -13.3436 2.00000 48 -13.3283 2.00000 49 -13.0930 2.00000 50 -13.0840 2.00000 51 -12.9353 2.00000 52 -12.8795 2.00000 53 -12.6179 2.00000 54 -12.4465 2.00000 55 -11.7708 2.00000 56 -11.6514 2.00000 57 -11.5633 2.00000 58 -11.5418 2.00000 59 -11.3488 2.00000 60 -11.2467 2.00000 61 -11.1887 2.00000 62 -11.0562 2.00000 63 -10.9892 2.00000 64 -10.9428 2.00000 65 -10.7847 2.00000 66 -10.7401 2.00000 67 -10.7371 2.00000 68 -10.6543 2.00000 69 -10.5339 2.00000 70 -10.4849 2.00000 71 -10.1409 2.00000 72 -10.0839 2.00000 73 -10.0033 2.00000 74 -9.9865 2.00000 75 -9.9529 2.00000 76 -9.9157 2.00000 77 -9.8792 2.00000 78 -9.8044 2.00000 79 -9.7002 2.00000 80 -9.6289 2.00000 81 -9.6156 2.00000 82 -9.5619 2.00000 83 -9.4506 2.00000 84 -9.4163 2.00000 85 -9.0225 2.00000 86 -8.9910 2.00000 87 -8.6906 2.00000 88 -8.5878 2.00000 89 -8.4887 2.00000 90 -8.4874 2.00000 91 -8.4262 2.00000 92 -8.3408 2.00000 93 -8.2298 2.00000 94 -8.1826 2.00000 95 -8.1427 2.00000 96 -8.0431 2.00000 97 -8.0240 2.00000 98 -8.0010 2.00000 99 -7.9872 2.00000 100 -7.9839 2.00000 101 -7.8823 2.00000 102 -7.8512 2.00000 103 -7.7642 2.00000 104 -7.7405 2.00000 105 -7.7198 2.00000 106 -7.6805 2.00000 107 -7.6206 2.00000 108 -7.5656 2.00000 109 -7.5409 2.00000 110 -7.5157 2.00000 111 -7.5009 2.00000 112 -7.4645 2.00000 113 -7.4147 2.00000 114 -7.3383 2.00000 115 -7.1173 2.00000 116 -7.0144 2.00000 117 -6.8844 2.00000 118 -6.7486 2.00000 119 -6.6987 2.00000 120 -6.6895 2.00000 121 -6.6198 2.00000 122 -6.5444 2.00000 123 -6.4256 2.00000 124 -6.2572 2.00000 125 -6.2215 2.00000 126 -6.2136 2.00000 127 -6.1737 2.00000 128 -6.1313 2.00000 129 -6.0010 2.00000 130 -5.9959 2.00000 131 -5.9588 2.00000 132 -5.9399 2.00000 133 -5.4237 2.00000 134 -5.3060 2.00000 135 -5.2361 2.00000 136 -5.1835 2.00000 137 -4.9560 2.00000 138 -4.9559 2.00000 139 -4.8313 2.00000 140 -4.7916 2.00000 141 -4.5006 2.00000 142 -4.4148 2.00000 143 -4.3359 2.00000 144 -4.2731 2.00000 145 -4.2024 2.00000 146 -4.1745 2.00000 147 -3.8940 2.00000 148 -3.8753 2.00000 149 -3.7523 2.00000 150 -3.6883 2.00000 151 -3.6665 2.00000 152 -3.6440 2.00000 153 -3.4078 2.00000 154 -3.3792 2.00000 155 -2.4154 2.00000 156 -2.3595 2.00000 157 -2.1584 2.00000 158 -2.0971 2.00000 159 -1.8743 1.97909 160 -1.8661 1.96236 161 -1.1207 0.00000 162 -1.0397 0.00000 163 -0.0825 0.00000 164 0.0626 0.00000 165 0.7802 0.00000 166 0.9911 0.00000 167 1.3870 0.00000 168 1.5676 0.00000 169 1.8275 0.00000 170 1.8890 0.00000 171 2.0310 0.00000 172 2.0761 0.00000 173 2.5123 0.00000 174 2.5270 0.00000 175 2.6027 0.00000 176 2.7441 0.00000 177 2.8060 0.00000 178 2.8200 0.00000 179 3.0014 0.00000 180 3.0450 0.00000 181 3.1807 0.00000 182 3.2057 0.00000 183 3.2565 0.00000 184 3.3065 0.00000 185 3.3569 0.00000 186 3.3630 0.00000 187 3.6003 0.00000 188 3.6076 0.00000 189 3.6966 0.00000 190 3.7204 0.00000 191 3.8259 0.00000 192 3.8324 0.00000 193 4.0951 0.00000 194 4.1739 0.00000 195 4.2955 0.00000 196 4.3169 0.00000 197 4.4184 0.00000 198 4.4746 0.00000 199 4.5639 0.00000 200 4.6119 0.00000 201 4.7135 0.00000 202 4.8322 0.00000 203 4.8515 0.00000 204 4.9465 0.00000 205 4.9714 0.00000 206 4.9749 0.00000 207 5.0258 0.00000 208 5.1632 0.00000 209 5.2447 0.00000 210 5.3107 0.00000 211 5.4077 0.00000 212 5.4119 0.00000 213 5.4844 0.00000 214 5.5139 0.00000 215 5.5741 0.00000 216 5.6273 0.00000 217 5.6836 0.00000 218 5.6912 0.00000 219 5.7706 0.00000 220 5.8305 0.00000 221 5.8500 0.00000 222 5.9047 0.00000 223 5.9784 0.00000 224 5.9813 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.682 30.958 -0.003 0.011 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.915 -0.000 -0.001 10.349 -0.000 -0.001 0.002 0.011 -0.000 6.916 0.001 -0.000 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.915 -0.001 0.002 10.348 -0.002 -0.006 10.349 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.350 0.002 -0.001 14.570 0.003 -0.004 -0.013 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.000 -0.001 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.008 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.015 -0.010 -0.018 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.000 -0.014 -0.041 0.001 0.008 0.098 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.007 0.021 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.003 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.018 0.001 -0.000 0.016 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.007 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289244 Edisp (eV): -5.27291 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78920.43617 79154.80237-85709.06395 -335.78665 485.38155 161.72195 Hartree 83700.18475 83975.06206-78033.71642 -140.80517 229.24294 121.58394 E(xc) -1470.19772 -1470.22019 -1473.34027 -0.92846 1.37509 0.29649 Local ************************159386.19119 430.39261 -654.83232 -283.35661 n-local -843.84870 -836.76670 -854.25968 -2.82264 1.66619 0.74929 augment 206.36687 210.10018 219.47579 2.96640 -3.96784 0.12749 Kinetic 6057.85968 6097.11490 6255.27717 46.73772 -58.90999 -1.28164 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72702 -6.67884 -5.85853 0.03722 0.11534 -0.04511 ------------------------------------------------------------------------------------- Total 3.06398 -2.18979 -2.55606 -0.20897 0.07096 -0.20419 in kB 2.64484 -1.89023 -2.20639 -0.18038 0.06125 -0.17625 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.317E+01 0.240E+00 0.147E+03 -.244E+01 0.700E-01 -.149E+03 -.748E+00 -.327E+00 0.141E+01 -.124E-03 0.708E-03 0.905E-03 0.317E+01 0.241E+00 0.147E+03 -.244E+01 0.700E-01 -.149E+03 -.748E+00 -.327E+00 0.141E+01 0.107E-03 -.492E-03 0.873E-03 0.131E+01 -.215E+01 -.278E+03 -.163E+01 0.159E+01 0.277E+03 0.317E+00 0.604E+00 0.119E+01 -.271E-04 0.111E-03 0.160E-03 0.131E+01 -.215E+01 -.278E+03 -.163E+01 0.159E+01 0.277E+03 0.317E+00 0.604E+00 0.119E+01 -.248E-04 0.833E-04 0.153E-03 -.758E+01 -.961E+01 -.291E+03 0.611E+01 0.112E+02 0.285E+03 0.147E+01 -.162E+01 0.551E+01 -.713E-03 0.107E-03 0.285E-02 0.439E+01 0.337E+01 0.994E+03 -.595E+01 -.605E+01 -.100E+04 0.158E+01 0.267E+01 0.619E+01 0.150E-02 0.199E-02 0.926E-03 -.758E+01 -.961E+01 -.291E+03 0.611E+01 0.112E+02 0.285E+03 0.147E+01 -.162E+01 0.551E+01 -.751E-03 -.138E-03 0.264E-02 0.439E+01 0.337E+01 0.994E+03 -.595E+01 -.605E+01 -.100E+04 0.158E+01 0.267E+01 0.619E+01 0.927E-03 0.209E-02 0.615E-02 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.180E+03 -.351E+02 0.208E+02 0.963E+01 0.191E-02 0.498E-03 0.326E-02 0.211E+03 -.154E+03 0.112E+04 -.244E+03 0.182E+03 -.114E+04 0.329E+02 -.276E+02 0.166E+02 -.316E-02 0.112E-02 -.157E-04 -.185E+03 0.104E+03 -.190E+03 0.220E+03 -.125E+03 0.180E+03 -.351E+02 0.208E+02 0.963E+01 0.189E-02 0.602E-03 0.358E-02 0.211E+03 -.154E+03 0.112E+04 -.244E+03 0.182E+03 -.114E+04 0.329E+02 -.276E+02 0.166E+02 0.211E-02 -.661E-02 0.226E-03 -.317E+02 -.972E+02 -.841E+03 0.354E+02 0.109E+03 0.873E+03 -.380E+01 -.122E+02 -.316E+02 0.215E-02 0.129E-03 0.546E-02 -.878E+01 0.229E+03 0.126E+04 0.104E+02 -.270E+03 -.130E+04 -.162E+01 0.410E+02 0.346E+02 0.223E-02 0.247E-03 0.437E-02 -.317E+02 -.972E+02 -.841E+03 0.354E+02 0.109E+03 0.873E+03 -.380E+01 -.122E+02 -.316E+02 0.214E-02 -.801E-06 0.542E-02 -.878E+01 0.229E+03 0.126E+04 0.104E+02 -.270E+03 -.130E+04 -.162E+01 0.410E+02 0.346E+02 0.220E-02 -.845E-02 -.166E-03 0.881E+01 -.189E+03 0.655E+02 -.113E+02 0.227E+03 -.991E+02 0.252E+01 -.379E+02 0.336E+02 0.101E-02 0.245E-02 0.747E-02 0.581E+02 0.103E+03 0.488E+03 -.633E+02 -.116E+03 -.459E+03 0.521E+01 0.134E+02 -.297E+02 0.616E-03 0.129E-02 0.428E-02 0.881E+01 -.189E+03 0.655E+02 -.113E+02 0.227E+03 -.991E+02 0.252E+01 -.379E+02 0.336E+02 0.915E-03 0.181E-02 0.747E-02 0.581E+02 0.103E+03 0.488E+03 -.633E+02 -.116E+03 -.459E+03 0.521E+01 0.134E+02 -.297E+02 -.752E-03 -.269E-02 0.120E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.544E+01 0.222E-02 0.127E-02 0.530E-02 -.238E+03 -.988E+02 0.104E+04 0.272E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.734E+01 -.642E-02 -.519E-02 0.836E-03 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.255E+03 0.332E+02 0.276E+02 0.544E+01 0.216E-02 0.120E-02 0.495E-02 -.238E+03 -.988E+02 0.104E+04 0.272E+03 0.118E+03 -.105E+04 -.346E+02 -.190E+02 0.734E+01 -.235E-03 0.125E-03 0.213E-02 -.137E+02 -.234E+02 0.218E+03 0.385E+01 0.246E+02 -.257E+03 0.981E+01 -.129E+01 0.384E+02 -.260E-02 -.144E-02 0.527E-02 0.188E+02 0.360E+02 0.589E+03 -.104E+02 -.468E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 -.804E-03 0.768E-03 -.647E-03 -.137E+02 -.234E+02 0.218E+03 0.385E+01 0.246E+02 -.257E+03 0.981E+01 -.129E+01 0.384E+02 -.290E-02 -.263E-02 0.599E-02 0.188E+02 0.360E+02 0.589E+03 -.104E+02 -.468E+02 -.563E+03 -.836E+01 0.108E+02 -.265E+02 0.224E-02 -.545E-02 -.173E-02 -.357E+02 0.305E+02 0.741E+02 0.733E+02 -.382E+02 -.553E+02 -.376E+02 0.764E+01 -.188E+02 -.509E-02 0.527E-02 0.869E-03 0.513E+02 -.565E+02 0.764E+03 -.760E+02 0.661E+02 -.755E+03 0.247E+02 -.963E+01 -.858E+01 -.105E-02 -.710E-02 0.539E-02 -.357E+02 0.305E+02 0.741E+02 0.733E+02 -.382E+02 -.553E+02 -.376E+02 0.764E+01 -.188E+02 -.536E-02 0.654E-02 0.312E-03 0.513E+02 -.565E+02 0.764E+03 -.760E+02 0.661E+02 -.755E+03 0.247E+02 -.963E+01 -.858E+01 0.136E-02 0.614E-03 0.504E-02 0.523E+02 -.276E+02 0.180E+03 -.735E+02 0.405E+02 -.151E+03 0.212E+02 -.129E+02 -.291E+02 -.846E-03 -.357E-02 0.542E-02 -.571E+02 -.842E+01 0.509E+03 0.425E+02 -.599E+01 -.484E+03 0.147E+02 0.144E+02 -.253E+02 -.141E-02 0.163E-03 -.207E-02 0.523E+02 -.276E+02 0.180E+03 -.735E+02 0.405E+02 -.151E+03 0.212E+02 -.129E+02 -.291E+02 -.920E-03 -.490E-02 0.250E-02 -.571E+02 -.842E+01 0.509E+03 0.425E+02 -.599E+01 -.484E+03 0.147E+02 0.144E+02 -.253E+02 0.780E-03 0.150E-04 0.127E-02 0.822E+01 0.235E+00 -.747E+03 -.258E+02 0.522E+00 0.774E+03 0.176E+02 -.735E+00 -.269E+02 0.406E-02 0.489E-03 0.198E-02 0.166E+02 0.593E+01 -.108E+04 -.339E+02 0.128E+02 0.111E+04 0.173E+02 -.187E+02 -.278E+02 0.621E-03 -.438E-02 0.200E-03 0.822E+01 0.235E+00 -.747E+03 -.258E+02 0.522E+00 0.774E+03 0.176E+02 -.735E+00 -.269E+02 0.404E-02 0.397E-03 0.205E-02 0.166E+02 0.593E+01 -.108E+04 -.339E+02 0.128E+02 0.111E+04 0.173E+02 -.187E+02 -.278E+02 0.627E-03 -.441E-02 0.154E-03 0.342E+01 0.106E+01 -.802E+03 0.111E+02 0.128E+01 0.829E+03 -.145E+02 -.233E+01 -.272E+02 0.331E-02 0.299E-02 0.287E-02 -.316E+02 0.179E+02 -.106E+04 0.673E+02 -.995E+01 0.108E+04 -.356E+02 -.801E+01 -.133E+02 -.353E-02 0.414E-02 0.963E-04 0.342E+01 0.106E+01 -.802E+03 0.111E+02 0.128E+01 0.829E+03 -.145E+02 -.233E+01 -.272E+02 0.330E-02 0.308E-02 0.281E-02 -.316E+02 0.179E+02 -.106E+04 0.673E+02 -.995E+01 0.108E+04 -.356E+02 -.801E+01 -.133E+02 -.354E-02 0.416E-02 0.140E-03 -.228E+02 -.440E+02 -.109E+04 0.430E+02 0.550E+02 0.106E+04 -.203E+02 -.111E+02 0.354E+02 -.121E-02 0.158E-02 -.399E-02 0.553E+01 -.878E+01 -.416E+03 -.418E+01 0.206E+02 0.442E+03 -.137E+01 -.118E+02 -.257E+02 0.997E-03 -.128E-02 0.158E-02 -.228E+02 -.440E+02 -.109E+04 0.430E+02 0.550E+02 0.106E+04 -.203E+02 -.111E+02 0.354E+02 -.121E-02 0.160E-02 -.399E-02 0.553E+01 -.878E+01 -.416E+03 -.418E+01 0.206E+02 0.442E+03 -.137E+01 -.118E+02 -.257E+02 0.973E-03 -.110E-02 0.179E-02 0.135E+02 -.436E+02 -.317E+02 -.157E+02 0.491E+02 0.374E+02 0.225E+01 -.545E+01 -.581E+01 -.794E-04 -.198E-04 0.549E-03 0.248E+01 0.156E+02 0.175E+03 -.683E+00 -.187E+02 -.180E+03 -.178E+01 0.306E+01 0.489E+01 -.695E-03 0.896E-03 0.936E-03 0.135E+02 -.436E+02 -.317E+02 -.157E+02 0.491E+02 0.374E+02 0.225E+01 -.545E+01 -.581E+01 -.962E-04 -.922E-04 0.671E-03 0.248E+01 0.156E+02 0.175E+03 -.683E+00 -.187E+02 -.180E+03 -.178E+01 0.306E+01 0.489E+01 0.317E-03 -.511E-03 0.372E-03 -.457E+02 0.346E+02 -.124E+01 0.514E+02 -.396E+02 0.447E+01 -.569E+01 0.499E+01 -.321E+01 0.310E-04 0.150E-04 0.612E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.186E+01 -.229E-03 0.646E-03 0.117E-03 -.457E+02 0.346E+02 -.124E+01 0.514E+02 -.396E+02 0.447E+01 -.569E+01 0.499E+01 -.321E+01 -.252E-04 -.185E-03 0.675E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.186E+01 0.196E-03 -.635E-03 0.720E-03 0.515E+02 0.531E+02 0.511E+02 -.572E+02 -.585E+02 -.537E+02 0.565E+01 0.552E+01 0.260E+01 -.151E-03 0.172E-03 0.519E-03 -.365E+02 -.223E+02 0.114E+03 0.428E+02 0.260E+02 -.114E+03 -.628E+01 -.366E+01 -.584E+00 -.331E-03 -.628E-03 0.925E-03 0.515E+02 0.531E+02 0.511E+02 -.572E+02 -.585E+02 -.537E+02 0.565E+01 0.552E+01 0.260E+01 -.210E-03 0.457E-03 0.473E-03 -.365E+02 -.223E+02 0.114E+03 0.428E+02 0.260E+02 -.114E+03 -.628E+01 -.366E+01 -.584E+00 0.427E-03 0.503E-03 0.339E-03 0.336E+02 -.596E+02 0.229E+02 -.371E+02 0.669E+02 -.236E+02 0.347E+01 -.730E+01 0.734E+00 0.346E-04 -.286E-03 0.559E-03 -.104E+02 0.251E+02 0.191E+03 0.112E+02 -.309E+02 -.196E+03 -.758E+00 0.574E+01 0.454E+01 -.379E-03 -.909E-03 0.439E-03 0.336E+02 -.596E+02 0.229E+02 -.371E+02 0.669E+02 -.236E+02 0.347E+01 -.730E+01 0.734E+00 -.224E-04 -.129E-03 0.311E-03 -.104E+02 0.251E+02 0.191E+03 0.112E+02 -.309E+02 -.196E+03 -.758E+00 0.574E+01 0.454E+01 0.258E-03 0.104E-02 0.544E-03 -.681E+02 -.123E+02 0.673E+02 0.757E+02 0.127E+02 -.697E+02 -.754E+01 -.449E+00 0.245E+01 0.808E-04 -.127E-03 0.834E-03 -.178E+01 -.222E+01 0.159E+03 -.121E+01 0.271E+01 -.164E+03 0.302E+01 -.466E+00 0.455E+01 -.224E-03 -.131E-03 0.141E-03 -.681E+02 -.123E+02 0.673E+02 0.757E+02 0.127E+02 -.697E+02 -.754E+01 -.449E+00 0.245E+01 -.540E-04 -.411E-03 0.280E-03 -.178E+01 -.222E+01 0.159E+03 -.121E+01 0.271E+01 -.164E+03 0.302E+01 -.466E+00 0.455E+01 0.710E-03 -.827E-04 0.112E-02 0.299E+02 0.301E+02 0.830E+02 -.321E+02 -.342E+02 -.869E+02 0.228E+01 0.415E+01 0.395E+01 0.845E-04 -.958E-04 0.114E-02 -.609E+02 -.370E+02 0.110E+03 0.677E+02 0.412E+02 -.111E+03 -.680E+01 -.415E+01 0.137E+01 -.985E-04 -.123E-03 0.154E-03 0.299E+02 0.301E+02 0.830E+02 -.321E+02 -.342E+02 -.869E+02 0.228E+01 0.415E+01 0.395E+01 0.151E-03 -.191E-03 0.253E-03 -.609E+02 -.370E+02 0.110E+03 0.677E+02 0.412E+02 -.111E+03 -.680E+01 -.415E+01 0.137E+01 -.104E-04 0.132E-03 0.504E-03 0.437E+01 -.175E+02 -.447E+02 -.564E+01 0.215E+02 0.393E+02 0.127E+01 -.405E+01 0.528E+01 0.865E-04 0.156E-04 0.348E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.624E+00 0.748E+01 0.200E+01 0.186E-03 0.993E-04 0.853E-04 0.437E+01 -.175E+02 -.447E+02 -.564E+01 0.215E+02 0.393E+02 0.127E+01 -.405E+01 0.528E+01 0.842E-04 0.589E-06 0.374E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.624E+00 0.748E+01 0.200E+01 0.185E-03 0.997E-04 0.741E-04 -.498E+02 0.136E+02 -.992E+02 0.559E+02 -.174E+02 0.976E+02 -.616E+01 0.380E+01 0.156E+01 -.366E-04 0.139E-03 0.329E-03 -.477E+02 -.163E+02 -.141E+03 0.536E+02 0.185E+02 0.137E+03 -.581E+01 -.219E+01 0.362E+01 -.287E-04 -.251E-03 0.134E-03 -.498E+02 0.136E+02 -.992E+02 0.559E+02 -.174E+02 0.976E+02 -.616E+01 0.380E+01 0.156E+01 -.389E-04 0.117E-03 0.337E-03 -.477E+02 -.163E+02 -.141E+03 0.536E+02 0.185E+02 0.137E+03 -.581E+01 -.219E+01 0.362E+01 -.305E-04 -.260E-03 0.126E-03 0.417E+02 0.182E+02 -.110E+03 -.472E+02 -.221E+02 0.109E+03 0.554E+01 0.396E+01 0.148E+01 -.679E-04 0.373E-05 0.349E-03 0.727E+02 -.294E+02 -.199E+03 -.802E+02 0.325E+02 0.201E+03 0.754E+01 -.316E+01 -.161E+01 0.177E-03 0.505E-04 -.299E-03 0.417E+02 0.182E+02 -.110E+03 -.472E+02 -.221E+02 0.109E+03 0.554E+01 0.396E+01 0.148E+01 -.689E-04 0.236E-04 0.342E-03 0.727E+02 -.294E+02 -.199E+03 -.802E+02 0.325E+02 0.201E+03 0.754E+01 -.316E+01 -.161E+01 0.177E-03 0.541E-04 -.295E-03 -.356E+01 -.165E+02 -.505E+02 0.462E+01 0.206E+02 0.451E+02 -.108E+01 -.402E+01 0.536E+01 0.904E-04 0.100E-03 0.593E-03 0.209E+01 0.515E+02 -.132E+03 -.345E+01 -.576E+02 0.129E+03 0.133E+01 0.613E+01 0.374E+01 -.168E-03 -.429E-04 -.135E-03 -.356E+01 -.165E+02 -.505E+02 0.462E+01 0.206E+02 0.451E+02 -.108E+01 -.402E+01 0.536E+01 0.870E-04 0.117E-03 0.566E-03 0.209E+01 0.515E+02 -.132E+03 -.345E+01 -.576E+02 0.129E+03 0.133E+01 0.613E+01 0.374E+01 -.169E-03 -.423E-04 -.124E-03 0.666E+02 -.425E+02 -.218E+03 -.732E+02 0.466E+02 0.221E+03 0.662E+01 -.408E+01 -.318E+01 0.147E-04 0.166E-04 -.710E-03 0.381E+02 0.531E+01 -.579E+01 -.448E+02 -.637E+01 0.155E+01 0.663E+01 0.104E+01 0.420E+01 -.516E-05 -.825E-04 0.404E-03 0.666E+02 -.425E+02 -.218E+03 -.732E+02 0.466E+02 0.221E+03 0.662E+01 -.408E+01 -.318E+01 0.139E-04 0.188E-04 -.712E-03 0.381E+02 0.531E+01 -.579E+01 -.448E+02 -.637E+01 0.155E+01 0.663E+01 0.104E+01 0.420E+01 -.139E-04 -.435E-04 0.451E-03 -.285E+02 0.524E+02 -.241E+03 0.313E+02 -.581E+02 0.246E+03 -.282E+01 0.575E+01 -.544E+01 0.294E-04 0.489E-04 -.701E-03 -.317E+02 0.219E+02 -.871E+01 0.380E+02 -.246E+02 0.481E+01 -.625E+01 0.265E+01 0.386E+01 0.245E-04 -.251E-04 0.533E-03 -.285E+02 0.524E+02 -.241E+03 0.313E+02 -.581E+02 0.246E+03 -.282E+01 0.575E+01 -.544E+01 0.295E-04 0.469E-04 -.702E-03 -.317E+02 0.219E+02 -.871E+01 0.380E+02 -.246E+02 0.481E+01 -.625E+01 0.265E+01 0.386E+01 0.252E-04 -.576E-04 0.475E-03 ----------------------------------------------------------------------------------------------- 0.217E+02 0.520E+02 0.114E+03 -.118E-11 -.529E-12 -.116E-11 -.217E+02 -.520E+02 -.114E+03 0.397E-02 -.127E-01 0.130E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17492 -0.09916 15.12516 -0.010030 -0.010900 -0.006538 3.43032 4.85113 15.12516 -0.010030 -0.010900 -0.006538 6.94825 9.11751 21.19007 -0.005219 0.022166 0.001272 3.34302 4.16722 21.19007 -0.005219 0.022166 0.001272 3.18459 8.17100 18.92981 0.006124 -0.023106 -0.013315 3.82555 1.58393 12.61403 0.023396 -0.001792 -0.005956 6.78982 3.22071 18.92981 0.006124 -0.023106 -0.013315 0.22032 6.53422 12.61403 0.023396 -0.001792 -0.005956 0.83253 2.42881 18.73215 -0.008494 -0.004768 0.011194 6.35254 7.50780 12.34903 -0.000883 0.006521 -0.009195 4.43777 7.37911 18.73215 -0.008494 -0.004768 0.011194 2.74730 2.55750 12.34903 -0.000883 0.006521 -0.009195 3.27124 8.79753 20.35329 0.003491 -0.006326 0.004246 3.87012 0.46143 11.71013 0.014154 0.023747 -0.000616 6.87648 3.84724 20.35329 0.003491 -0.006326 0.004246 0.26488 5.41172 11.71013 0.014154 0.023747 -0.000616 3.05020 9.24302 17.97179 0.020164 0.013058 -0.003134 3.59542 1.02009 14.06858 0.007084 -0.006542 0.020626 6.65543 4.29272 17.97179 0.020164 0.013058 -0.003134 -0.00982 5.97039 14.06858 0.007084 -0.006542 0.020626 2.03428 7.23291 18.94337 0.019766 -0.014858 -0.013570 5.14899 2.31948 12.69697 -0.045805 -0.026299 -0.010564 5.63952 2.28262 18.94337 0.019766 -0.014858 -0.013570 1.54376 7.26978 12.69697 -0.045805 -0.026299 -0.010564 1.23166 0.72309 16.45839 -0.022113 -0.013418 -0.006708 5.39128 8.86720 14.27145 -0.006967 -0.012448 0.013856 4.83689 5.67338 16.45839 -0.022113 -0.013418 -0.006708 1.78605 3.91690 14.27145 -0.006967 -0.012448 0.013856 1.97728 5.09682 16.74410 -0.038631 -0.011277 0.018528 4.86352 4.70154 13.78051 -0.020901 -0.018626 0.005051 5.58251 0.14652 16.74410 -0.038631 -0.011277 0.018528 1.25828 9.65183 13.78051 -0.020901 -0.018626 0.005051 0.52078 7.78605 15.85562 -0.015244 0.000007 0.005784 6.63183 1.92963 14.70068 0.005007 -0.015026 0.003291 4.12601 2.83576 15.85562 -0.015244 0.000007 0.005784 3.02659 6.87993 14.70068 0.005007 -0.015026 0.003291 1.22032 0.63541 20.58862 0.002914 0.005249 0.016582 1.31018 7.92011 21.92654 -0.011843 0.006317 0.002020 4.82556 5.58571 20.58862 0.002914 0.005249 0.016582 4.91542 2.96981 21.92654 -0.011843 0.006317 0.002020 1.74055 5.42010 20.77559 -0.011132 0.000058 0.019116 1.98064 2.78850 22.07098 0.008377 -0.010233 0.017818 5.34578 0.46981 20.77559 -0.011132 0.000058 0.019116 5.58587 7.73880 22.07098 0.008377 -0.010233 0.017818 3.45955 5.07996 23.14267 -0.028545 -0.011551 -0.007937 3.25957 3.25102 19.42238 -0.021003 0.018156 0.032302 7.06478 0.12966 23.14267 -0.028545 -0.011551 -0.007937 6.86480 8.20132 19.42238 -0.021003 0.018156 0.032302 0.97695 1.35125 17.15931 -0.031312 0.018646 -0.027433 5.70186 8.34698 13.43215 0.027195 -0.001864 -0.001827 4.58219 6.30154 17.15931 -0.031312 0.018646 -0.027433 2.09662 3.39669 13.43215 0.027195 -0.001864 -0.001827 1.90316 0.13820 16.86230 0.008679 0.001334 -0.006000 4.70349 9.54463 14.00994 0.005877 0.012253 -0.006645 5.50839 5.08849 16.86230 0.008679 0.001334 -0.006000 1.09825 4.59434 14.00994 0.005877 0.012253 -0.006645 1.29898 4.46416 16.43661 -0.003521 0.030688 0.003047 5.73242 5.19037 13.85509 0.007502 0.005004 -0.010036 4.90422 9.41446 16.43661 -0.003521 0.030688 0.003047 2.12719 0.24008 13.85509 0.007502 0.005004 -0.010036 1.53897 5.97143 16.64534 0.010737 -0.002962 0.001241 4.98176 3.91410 13.17480 0.005687 0.018642 0.006803 5.14421 1.02114 16.64534 0.010737 -0.002962 0.001241 1.37653 8.86439 13.17480 0.005687 0.018642 0.006803 1.45733 7.83790 15.54769 0.028086 0.002110 -0.014333 6.05431 2.03387 13.83120 0.016693 0.011592 -0.011240 5.06256 2.88760 15.54769 0.028086 0.002110 -0.014333 2.44907 6.98417 13.83120 0.016693 0.011592 -0.011240 0.16567 7.09036 15.17648 -0.006576 -0.007634 0.016895 0.24544 2.43523 14.52357 0.010856 0.000238 -0.009979 3.77091 2.14006 15.17648 -0.006576 -0.007634 0.016895 3.85067 7.38552 14.52357 0.010856 0.000238 -0.009979 1.03837 1.24055 19.79273 -0.016598 -0.042746 -0.019874 1.23777 6.96838 21.65920 -0.001002 -0.002661 0.008487 4.64360 6.19085 19.79273 -0.016598 -0.042746 -0.019874 4.84300 2.01809 21.65920 -0.001002 -0.002661 0.008487 2.04893 0.12210 20.36690 -0.012393 -0.029736 -0.003490 2.11896 8.21471 21.40784 0.028331 -0.008129 0.014333 5.65417 5.07239 20.36690 -0.012393 -0.029736 -0.003490 5.72420 3.26442 21.40784 0.028331 -0.008129 0.014333 0.93953 4.84840 20.54760 0.004865 0.021431 0.007280 1.09483 3.15039 22.25085 0.022894 0.017209 -0.058391 4.54476 -0.10189 20.54760 0.004865 0.021431 0.007280 4.70007 8.10069 22.25085 0.022894 0.017209 -0.058391 1.89476 6.02298 19.97211 -0.002540 0.004488 -0.002440 1.77978 1.95442 21.55057 -0.012910 0.005987 0.040506 5.49999 1.07269 19.97211 -0.002540 0.004488 -0.002440 5.38501 6.90471 21.55057 -0.012910 0.005987 0.040506 2.69074 5.53274 23.53100 0.019723 -0.000763 -0.007265 2.43769 3.11415 18.89404 0.001419 -0.005256 -0.004215 6.29598 0.58245 23.53100 0.019723 -0.000763 -0.007265 6.04293 8.06445 18.89404 0.001419 -0.005256 -0.004215 0.15643 -0.53003 23.79282 -0.001749 0.014331 -0.003333 0.44147 7.86197 18.92846 0.026390 0.029691 -0.006239 3.76166 4.42026 23.79282 -0.001749 0.014331 -0.003333 4.04671 2.91168 18.92846 0.026390 0.029691 -0.006239 ----------------------------------------------------------------------------------- total drift: -0.000837 -0.000392 0.003750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6245095432 eV energy without entropy= -504.6154232130 energy(sigma->0) = -504.61996638 d Force = 0.1373971E-02[ 0.110E-02, 0.164E-02] d Energy = 0.1373498E-02 0.472E-06 d Force = 0.3339032E+01[ 0.335E+01, 0.333E+01] d Ewald = 0.3339038E+01-0.569E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001373 1 .order -0.001374 -0.001644 -0.001104 (g-gl).g = 0.532E-02 g.g = 0.562E-02 gl.gl = 0.101E-01 g(Force) = 0.562E-02 g(Stress)= 0.000E+00 ortho = 0.328E-03 gamma = 0.52910 trial = 0.28391 opt step = 0.86458 (harmonic = 0.86458) maximal distance =0.00806144 next E = -504.625639 (d E = -0.00250) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6620172E-02 (-0.3474648E+00) number of electron 319.9999987 magnetization augmentation part 24.2876381 magnetization free energy = -0.499344979280E+03 energy without entropy= -0.499336154195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6763540E-02 (-0.7415936E-02) number of electron 319.9999987 magnetization augmentation part 24.2876144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 0.9404 free energy = -0.499351742820E+03 energy without entropy= -0.499342611355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4183061E-03 (-0.1247824E-03) number of electron 319.9999987 magnetization augmentation part 24.2891769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 0.9570 1.8632 free energy = -0.499351324514E+03 energy without entropy= -0.499342762117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6534198E-04 (-0.1010417E-03) number of electron 319.9999987 magnetization augmentation part 24.2826101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.0422 0.9279 0.4753 free energy = -0.499351389856E+03 energy without entropy= -0.499340275474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8942319E-04 (-0.3151807E-04) number of electron 319.9999987 magnetization augmentation part 24.2912996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.2247 0.9866 0.9866 0.2774 free energy = -0.499351300433E+03 energy without entropy= -0.499343482033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4505330E-04 (-0.7828820E-05) number of electron 319.9999987 magnetization augmentation part 24.2885900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 2.3890 1.0743 1.0743 0.8599 0.2851 free energy = -0.499351255379E+03 energy without entropy= -0.499342414547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1701752E-05 (-0.1910321E-05) number of electron 319.9999987 magnetization augmentation part 24.2885900 magnetization free energy = -0.499351257081E+03 energy without entropy= -0.499342369844E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5564 2 -41.5564 3 -44.5984 4 -44.5984 5 -99.9355 6 -95.9682 7 -99.9355 8 -95.9681 9 -79.7162 10 -75.6450 11 -79.7162 12 -75.6451 13 -79.9565 14 -75.2475 15 -79.9565 16 -75.2474 17 -79.2746 18 -76.1122 19 -79.2746 20 -76.1122 21 -79.6146 22 -75.9053 23 -79.6146 24 -75.9052 25 -78.3817 26 -77.0369 27 -78.3817 28 -77.0369 29 -78.5543 30 -76.5406 31 -78.5543 32 -76.5406 33 -77.5005 34 -77.3094 35 -77.5005 36 -77.3094 37 -80.6578 38 -80.6569 39 -80.6578 40 -80.6569 41 -80.5332 42 -80.8304 43 -80.5332 44 -80.8304 45 -81.7252 46 -79.8594 47 -81.7252 48 -79.8594 49 -42.3197 50 -39.4871 51 -42.3197 52 -39.4871 53 -42.1324 54 -40.2877 55 -42.1323 56 -40.2877 57 -42.3695 58 -39.7848 59 -42.3695 60 -39.7848 61 -42.1475 62 -39.6814 63 -42.1475 64 -39.6814 65 -41.2589 66 -39.6191 67 -41.2589 68 -39.6191 69 -40.0632 70 -41.0558 71 -40.0632 72 -41.0558 73 -43.4823 74 -44.1824 75 -43.4823 76 -44.1824 77 -43.9440 78 -43.8853 79 -43.9440 80 -43.8853 81 -43.6084 82 -44.8895 83 -43.6084 84 -44.8895 85 -43.4154 86 -43.8923 87 -43.4154 88 -43.8923 89 -45.6169 90 -43.2422 91 -45.6169 92 -43.2422 93 -45.4796 94 -43.1601 95 -45.4796 96 -43.1601 E-fermi : -1.7898 XC(G=0): -4.3016 alpha+bet : -3.1374 Fermi energy: -1.7897870871 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3868 2.00000 2 -28.3691 2.00000 3 -26.4180 2.00000 4 -26.4103 2.00000 5 -25.6750 2.00000 6 -25.6221 2.00000 7 -25.4530 2.00000 8 -25.4165 2.00000 9 -25.3019 2.00000 10 -25.1263 2.00000 11 -24.9837 2.00000 12 -24.9834 2.00000 13 -24.5435 2.00000 14 -24.5431 2.00000 15 -24.3729 2.00000 16 -24.3516 2.00000 17 -24.2222 2.00000 18 -24.2115 2.00000 19 -24.2077 2.00000 20 -24.1826 2.00000 21 -24.0281 2.00000 22 -23.9070 2.00000 23 -23.3105 2.00000 24 -23.2949 2.00000 25 -23.1241 2.00000 26 -23.1144 2.00000 27 -22.1484 2.00000 28 -22.1457 2.00000 29 -21.8026 2.00000 30 -21.8003 2.00000 31 -21.5707 2.00000 32 -21.4877 2.00000 33 -21.2111 2.00000 34 -21.1113 2.00000 35 -20.3067 2.00000 36 -20.2503 2.00000 37 -20.2371 2.00000 38 -20.2052 2.00000 39 -20.0383 2.00000 40 -19.9655 2.00000 41 -14.7122 2.00000 42 -14.3011 2.00000 43 -14.2684 2.00000 44 -14.2665 2.00000 45 -13.7347 2.00000 46 -13.6010 2.00000 47 -13.2732 2.00000 48 -13.2706 2.00000 49 -13.1532 2.00000 50 -12.9189 2.00000 51 -12.8719 2.00000 52 -12.7352 2.00000 53 -12.6634 2.00000 54 -12.5649 2.00000 55 -11.9536 2.00000 56 -11.7743 2.00000 57 -11.5969 2.00000 58 -11.4851 2.00000 59 -11.4703 2.00000 60 -11.3398 2.00000 61 -11.2658 2.00000 62 -11.0990 2.00000 63 -11.0216 2.00000 64 -11.0017 2.00000 65 -10.8064 2.00000 66 -10.8042 2.00000 67 -10.6342 2.00000 68 -10.6120 2.00000 69 -10.4721 2.00000 70 -10.4098 2.00000 71 -10.2962 2.00000 72 -10.1383 2.00000 73 -10.0258 2.00000 74 -10.0021 2.00000 75 -9.9525 2.00000 76 -9.9391 2.00000 77 -9.9252 2.00000 78 -9.7473 2.00000 79 -9.6701 2.00000 80 -9.6554 2.00000 81 -9.6390 2.00000 82 -9.5191 2.00000 83 -9.5076 2.00000 84 -9.3916 2.00000 85 -9.1457 2.00000 86 -8.7603 2.00000 87 -8.6691 2.00000 88 -8.5686 2.00000 89 -8.5105 2.00000 90 -8.4033 2.00000 91 -8.3765 2.00000 92 -8.3268 2.00000 93 -8.3115 2.00000 94 -8.2507 2.00000 95 -8.1241 2.00000 96 -8.1207 2.00000 97 -8.0270 2.00000 98 -8.0036 2.00000 99 -7.9421 2.00000 100 -7.8619 2.00000 101 -7.8435 2.00000 102 -7.7929 2.00000 103 -7.7927 2.00000 104 -7.7297 2.00000 105 -7.7143 2.00000 106 -7.7041 2.00000 107 -7.7000 2.00000 108 -7.6116 2.00000 109 -7.6101 2.00000 110 -7.5568 2.00000 111 -7.5363 2.00000 112 -7.4322 2.00000 113 -7.4253 2.00000 114 -7.2359 2.00000 115 -7.0713 2.00000 116 -6.9114 2.00000 117 -6.7768 2.00000 118 -6.7532 2.00000 119 -6.7068 2.00000 120 -6.6649 2.00000 121 -6.6478 2.00000 122 -6.6463 2.00000 123 -6.4619 2.00000 124 -6.4226 2.00000 125 -6.2517 2.00000 126 -6.1683 2.00000 127 -6.0590 2.00000 128 -6.0413 2.00000 129 -6.0002 2.00000 130 -5.9665 2.00000 131 -5.9197 2.00000 132 -5.8603 2.00000 133 -5.3746 2.00000 134 -5.2917 2.00000 135 -5.2692 2.00000 136 -5.2082 2.00000 137 -4.9997 2.00000 138 -4.9442 2.00000 139 -4.8407 2.00000 140 -4.7083 2.00000 141 -4.5023 2.00000 142 -4.4328 2.00000 143 -4.3684 2.00000 144 -4.2530 2.00000 145 -4.2037 2.00000 146 -4.1137 2.00000 147 -3.8873 2.00000 148 -3.8633 2.00000 149 -3.7367 2.00000 150 -3.7349 2.00000 151 -3.6347 2.00000 152 -3.6154 2.00000 153 -3.4546 2.00000 154 -3.3647 2.00000 155 -2.4228 2.00000 156 -2.3586 2.00000 157 -2.1782 2.00000 158 -2.0831 2.00000 159 -1.8787 1.98806 160 -1.8472 1.89560 161 -1.7598 0.39575 162 -0.5538 0.00000 163 -0.0543 0.00000 164 0.0309 0.00000 165 0.6364 0.00000 166 1.0363 0.00000 167 1.4710 0.00000 168 1.6301 0.00000 169 1.7817 0.00000 170 1.8816 0.00000 171 2.0172 0.00000 172 2.1589 0.00000 173 2.4548 0.00000 174 2.4576 0.00000 175 2.6758 0.00000 176 2.7104 0.00000 177 2.8195 0.00000 178 2.8994 0.00000 179 2.9230 0.00000 180 3.0446 0.00000 181 3.0559 0.00000 182 3.1480 0.00000 183 3.1838 0.00000 184 3.2369 0.00000 185 3.3162 0.00000 186 3.4503 0.00000 187 3.5243 0.00000 188 3.6318 0.00000 189 3.6964 0.00000 190 3.7852 0.00000 191 3.8432 0.00000 192 3.9870 0.00000 193 4.0165 0.00000 194 4.1458 0.00000 195 4.1474 0.00000 196 4.2322 0.00000 197 4.3290 0.00000 198 4.3405 0.00000 199 4.4924 0.00000 200 4.5397 0.00000 201 4.6709 0.00000 202 4.6914 0.00000 203 4.9297 0.00000 204 4.9507 0.00000 205 5.0277 0.00000 206 5.1421 0.00000 207 5.1448 0.00000 208 5.2358 0.00000 209 5.2719 0.00000 210 5.3560 0.00000 211 5.3797 0.00000 212 5.4535 0.00000 213 5.4729 0.00000 214 5.5952 0.00000 215 5.6420 0.00000 216 5.6648 0.00000 217 5.7129 0.00000 218 5.7191 0.00000 219 5.7879 0.00000 220 5.8745 0.00000 221 5.9334 0.00000 222 5.9385 0.00000 223 5.9905 0.00000 224 6.0318 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3801 2.00000 2 -28.3712 2.00000 3 -26.4159 2.00000 4 -26.4120 2.00000 5 -25.6627 2.00000 6 -25.6362 2.00000 7 -25.4473 2.00000 8 -25.4288 2.00000 9 -25.2592 2.00000 10 -25.1678 2.00000 11 -24.9992 2.00000 12 -24.9982 2.00000 13 -24.5981 2.00000 14 -24.5872 2.00000 15 -24.3668 2.00000 16 -24.3562 2.00000 17 -24.2818 2.00000 18 -24.2716 2.00000 19 -24.0936 2.00000 20 -24.0621 2.00000 21 -23.9873 2.00000 22 -23.9068 2.00000 23 -23.3093 2.00000 24 -23.3014 2.00000 25 -23.1206 2.00000 26 -23.1155 2.00000 27 -22.1450 2.00000 28 -22.1433 2.00000 29 -21.8290 2.00000 30 -21.8280 2.00000 31 -21.5282 2.00000 32 -21.4860 2.00000 33 -21.1809 2.00000 34 -21.1336 2.00000 35 -20.2917 2.00000 36 -20.2585 2.00000 37 -20.2378 2.00000 38 -20.2271 2.00000 39 -20.0146 2.00000 40 -19.9781 2.00000 41 -14.6989 2.00000 42 -14.5175 2.00000 43 -14.2813 2.00000 44 -14.2728 2.00000 45 -13.7318 2.00000 46 -13.6512 2.00000 47 -13.2914 2.00000 48 -13.2204 2.00000 49 -13.0569 2.00000 50 -13.0265 2.00000 51 -12.9685 2.00000 52 -12.8547 2.00000 53 -12.6014 2.00000 54 -12.4296 2.00000 55 -11.8946 2.00000 56 -11.8459 2.00000 57 -11.4978 2.00000 58 -11.4527 2.00000 59 -11.3008 2.00000 60 -11.2364 2.00000 61 -11.1822 2.00000 62 -11.0953 2.00000 63 -10.9840 2.00000 64 -10.9805 2.00000 65 -10.7977 2.00000 66 -10.7065 2.00000 67 -10.6952 2.00000 68 -10.6429 2.00000 69 -10.5191 2.00000 70 -10.4722 2.00000 71 -10.2102 2.00000 72 -10.1010 2.00000 73 -10.0631 2.00000 74 -9.9701 2.00000 75 -9.9359 2.00000 76 -9.9269 2.00000 77 -9.8761 2.00000 78 -9.8546 2.00000 79 -9.7241 2.00000 80 -9.6887 2.00000 81 -9.5952 2.00000 82 -9.5067 2.00000 83 -9.4742 2.00000 84 -9.3714 2.00000 85 -9.0906 2.00000 86 -8.8181 2.00000 87 -8.7225 2.00000 88 -8.5947 2.00000 89 -8.5130 2.00000 90 -8.4286 2.00000 91 -8.3805 2.00000 92 -8.3745 2.00000 93 -8.2308 2.00000 94 -8.2259 2.00000 95 -8.0870 2.00000 96 -8.0707 2.00000 97 -8.0139 2.00000 98 -8.0093 2.00000 99 -7.9979 2.00000 100 -7.9787 2.00000 101 -7.9013 2.00000 102 -7.8960 2.00000 103 -7.8143 2.00000 104 -7.7826 2.00000 105 -7.6981 2.00000 106 -7.6601 2.00000 107 -7.6587 2.00000 108 -7.6044 2.00000 109 -7.5667 2.00000 110 -7.5309 2.00000 111 -7.5167 2.00000 112 -7.4961 2.00000 113 -7.3910 2.00000 114 -7.3595 2.00000 115 -6.9931 2.00000 116 -6.9615 2.00000 117 -6.7675 2.00000 118 -6.7623 2.00000 119 -6.7036 2.00000 120 -6.6815 2.00000 121 -6.6503 2.00000 122 -6.6137 2.00000 123 -6.3630 2.00000 124 -6.3470 2.00000 125 -6.2366 2.00000 126 -6.2076 2.00000 127 -6.1798 2.00000 128 -6.0778 2.00000 129 -6.0063 2.00000 130 -5.9954 2.00000 131 -5.9625 2.00000 132 -5.9528 2.00000 133 -5.3949 2.00000 134 -5.3428 2.00000 135 -5.2492 2.00000 136 -5.2063 2.00000 137 -4.9763 2.00000 138 -4.9476 2.00000 139 -4.8307 2.00000 140 -4.7643 2.00000 141 -4.4815 2.00000 142 -4.4582 2.00000 143 -4.3082 2.00000 144 -4.2613 2.00000 145 -4.2094 2.00000 146 -4.1813 2.00000 147 -3.8885 2.00000 148 -3.8858 2.00000 149 -3.7217 2.00000 150 -3.7108 2.00000 151 -3.6400 2.00000 152 -3.6367 2.00000 153 -3.4219 2.00000 154 -3.3763 2.00000 155 -2.3962 2.00000 156 -2.3654 2.00000 157 -2.1508 2.00000 158 -2.1040 2.00000 159 -1.8775 1.98694 160 -1.8621 1.95922 161 -1.4130 0.00000 162 -0.6678 0.00000 163 0.0481 0.00000 164 0.2291 0.00000 165 0.4760 0.00000 166 0.9471 0.00000 167 1.2072 0.00000 168 1.5188 0.00000 169 1.6366 0.00000 170 1.8152 0.00000 171 2.1388 0.00000 172 2.3078 0.00000 173 2.4029 0.00000 174 2.4928 0.00000 175 2.6249 0.00000 176 2.7113 0.00000 177 2.7793 0.00000 178 2.8917 0.00000 179 3.0874 0.00000 180 3.1296 0.00000 181 3.2234 0.00000 182 3.2568 0.00000 183 3.3119 0.00000 184 3.3162 0.00000 185 3.3388 0.00000 186 3.4069 0.00000 187 3.4640 0.00000 188 3.6511 0.00000 189 3.7557 0.00000 190 3.8101 0.00000 191 3.8523 0.00000 192 3.9628 0.00000 193 4.0605 0.00000 194 4.1269 0.00000 195 4.1332 0.00000 196 4.3710 0.00000 197 4.4549 0.00000 198 4.5044 0.00000 199 4.5543 0.00000 200 4.6483 0.00000 201 4.7051 0.00000 202 4.7341 0.00000 203 4.8228 0.00000 204 4.8716 0.00000 205 4.8911 0.00000 206 5.0115 0.00000 207 5.0598 0.00000 208 5.1662 0.00000 209 5.1734 0.00000 210 5.3305 0.00000 211 5.4015 0.00000 212 5.4308 0.00000 213 5.4752 0.00000 214 5.5127 0.00000 215 5.5877 0.00000 216 5.5905 0.00000 217 5.6643 0.00000 218 5.8044 0.00000 219 5.8109 0.00000 220 5.8988 0.00000 221 5.9207 0.00000 222 5.9256 0.00000 223 5.9997 0.00000 224 6.0776 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3780 2.00000 2 -28.3780 2.00000 3 -26.4141 2.00000 4 -26.4141 2.00000 5 -25.6440 2.00000 6 -25.6440 2.00000 7 -25.4680 2.00000 8 -25.4680 2.00000 9 -25.1598 2.00000 10 -25.1598 2.00000 11 -25.0128 2.00000 12 -25.0128 2.00000 13 -24.5432 2.00000 14 -24.5432 2.00000 15 -24.3624 2.00000 16 -24.3623 2.00000 17 -24.2196 2.00000 18 -24.2196 2.00000 19 -24.1954 2.00000 20 -24.1954 2.00000 21 -23.9603 2.00000 22 -23.9603 2.00000 23 -23.3028 2.00000 24 -23.3028 2.00000 25 -23.1199 2.00000 26 -23.1199 2.00000 27 -22.1472 2.00000 28 -22.1472 2.00000 29 -21.8023 2.00000 30 -21.8023 2.00000 31 -21.5277 2.00000 32 -21.5277 2.00000 33 -21.1651 2.00000 34 -21.1651 2.00000 35 -20.2748 2.00000 36 -20.2747 2.00000 37 -20.2202 2.00000 38 -20.2202 2.00000 39 -20.0031 2.00000 40 -20.0031 2.00000 41 -14.5543 2.00000 42 -14.5543 2.00000 43 -14.2775 2.00000 44 -14.2775 2.00000 45 -13.4812 2.00000 46 -13.4812 2.00000 47 -13.3722 2.00000 48 -13.3722 2.00000 49 -13.0439 2.00000 50 -13.0439 2.00000 51 -12.8199 2.00000 52 -12.8199 2.00000 53 -12.6844 2.00000 54 -12.6844 2.00000 55 -11.7658 2.00000 56 -11.7658 2.00000 57 -11.5443 2.00000 58 -11.5443 2.00000 59 -11.3752 2.00000 60 -11.3752 2.00000 61 -11.2469 2.00000 62 -11.2469 2.00000 63 -10.9800 2.00000 64 -10.9800 2.00000 65 -10.7558 2.00000 66 -10.7557 2.00000 67 -10.6633 2.00000 68 -10.6633 2.00000 69 -10.5849 2.00000 70 -10.5849 2.00000 71 -10.1784 2.00000 72 -10.1784 2.00000 73 -9.9819 2.00000 74 -9.9819 2.00000 75 -9.9349 2.00000 76 -9.9349 2.00000 77 -9.7373 2.00000 78 -9.7373 2.00000 79 -9.6561 2.00000 80 -9.6561 2.00000 81 -9.6473 2.00000 82 -9.6473 2.00000 83 -9.4817 2.00000 84 -9.4817 2.00000 85 -8.9513 2.00000 86 -8.9513 2.00000 87 -8.5847 2.00000 88 -8.5847 2.00000 89 -8.4624 2.00000 90 -8.4624 2.00000 91 -8.3511 2.00000 92 -8.3511 2.00000 93 -8.3194 2.00000 94 -8.3194 2.00000 95 -8.0956 2.00000 96 -8.0955 2.00000 97 -8.0113 2.00000 98 -8.0113 2.00000 99 -7.9147 2.00000 100 -7.9147 2.00000 101 -7.8638 2.00000 102 -7.8638 2.00000 103 -7.7323 2.00000 104 -7.7323 2.00000 105 -7.6775 2.00000 106 -7.6775 2.00000 107 -7.6109 2.00000 108 -7.6109 2.00000 109 -7.5610 2.00000 110 -7.5610 2.00000 111 -7.4966 2.00000 112 -7.4965 2.00000 113 -7.3609 2.00000 114 -7.3609 2.00000 115 -7.0532 2.00000 116 -7.0532 2.00000 117 -6.8176 2.00000 118 -6.8176 2.00000 119 -6.7061 2.00000 120 -6.7061 2.00000 121 -6.6007 2.00000 122 -6.6007 2.00000 123 -6.4061 2.00000 124 -6.4061 2.00000 125 -6.1356 2.00000 126 -6.1356 2.00000 127 -6.0888 2.00000 128 -6.0888 2.00000 129 -6.0099 2.00000 130 -6.0098 2.00000 131 -5.8905 2.00000 132 -5.8905 2.00000 133 -5.3140 2.00000 134 -5.3140 2.00000 135 -5.2406 2.00000 136 -5.2406 2.00000 137 -4.9760 2.00000 138 -4.9760 2.00000 139 -4.7626 2.00000 140 -4.7626 2.00000 141 -4.4580 2.00000 142 -4.4580 2.00000 143 -4.2981 2.00000 144 -4.2981 2.00000 145 -4.2014 2.00000 146 -4.2014 2.00000 147 -3.8810 2.00000 148 -3.8810 2.00000 149 -3.7064 2.00000 150 -3.7064 2.00000 151 -3.6584 2.00000 152 -3.6584 2.00000 153 -3.4027 2.00000 154 -3.4027 2.00000 155 -2.3840 2.00000 156 -2.3840 2.00000 157 -2.1305 2.00000 158 -2.1305 2.00000 159 -1.8671 1.97129 160 -1.8671 1.97117 161 -1.3558 0.00000 162 -1.3558 0.00000 163 0.2982 0.00000 164 0.2982 0.00000 165 1.0985 0.00000 166 1.0985 0.00000 167 1.1923 0.00000 168 1.1923 0.00000 169 1.6956 0.00000 170 1.6956 0.00000 171 2.0115 0.00000 172 2.0115 0.00000 173 2.4525 0.00000 174 2.4525 0.00000 175 2.7044 0.00000 176 2.7044 0.00000 177 2.9201 0.00000 178 2.9201 0.00000 179 3.0849 0.00000 180 3.0849 0.00000 181 3.1776 0.00000 182 3.1776 0.00000 183 3.2627 0.00000 184 3.2627 0.00000 185 3.3519 0.00000 186 3.3519 0.00000 187 3.5943 0.00000 188 3.5943 0.00000 189 3.6956 0.00000 190 3.6956 0.00000 191 3.9561 0.00000 192 3.9561 0.00000 193 4.2168 0.00000 194 4.2168 0.00000 195 4.2911 0.00000 196 4.2911 0.00000 197 4.4321 0.00000 198 4.4321 0.00000 199 4.5089 0.00000 200 4.5089 0.00000 201 4.7145 0.00000 202 4.7145 0.00000 203 4.8228 0.00000 204 4.8228 0.00000 205 4.9494 0.00000 206 4.9494 0.00000 207 5.0582 0.00000 208 5.0582 0.00000 209 5.1004 0.00000 210 5.1004 0.00000 211 5.3408 0.00000 212 5.3408 0.00000 213 5.4478 0.00000 214 5.4478 0.00000 215 5.6091 0.00000 216 5.6091 0.00000 217 5.7124 0.00000 218 5.7124 0.00000 219 5.7270 0.00000 220 5.7270 0.00000 221 5.8637 0.00000 222 5.8637 0.00000 223 5.9102 0.00000 224 5.9102 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3765 2.00000 2 -28.3749 2.00000 3 -26.4141 2.00000 4 -26.4137 2.00000 5 -25.6516 2.00000 6 -25.6294 2.00000 7 -25.4781 2.00000 8 -25.4722 2.00000 9 -25.1635 2.00000 10 -25.1413 2.00000 11 -25.0656 2.00000 12 -24.9894 2.00000 13 -24.6068 2.00000 14 -24.5948 2.00000 15 -24.3619 2.00000 16 -24.3611 2.00000 17 -24.2790 2.00000 18 -24.2739 2.00000 19 -24.0902 2.00000 20 -24.0655 2.00000 21 -23.9670 2.00000 22 -23.9199 2.00000 23 -23.3071 2.00000 24 -23.3032 2.00000 25 -23.1232 2.00000 26 -23.1134 2.00000 27 -22.1444 2.00000 28 -22.1440 2.00000 29 -21.8358 2.00000 30 -21.8254 2.00000 31 -21.5203 2.00000 32 -21.4830 2.00000 33 -21.1897 2.00000 34 -21.1314 2.00000 35 -20.2940 2.00000 36 -20.2591 2.00000 37 -20.2344 2.00000 38 -20.2276 2.00000 39 -20.0193 2.00000 40 -19.9732 2.00000 41 -14.6414 2.00000 42 -14.6132 2.00000 43 -14.2838 2.00000 44 -14.2715 2.00000 45 -13.6330 2.00000 46 -13.5154 2.00000 47 -13.3421 2.00000 48 -13.3303 2.00000 49 -13.0882 2.00000 50 -13.0808 2.00000 51 -12.9396 2.00000 52 -12.8848 2.00000 53 -12.6276 2.00000 54 -12.4552 2.00000 55 -11.7730 2.00000 56 -11.6531 2.00000 57 -11.5683 2.00000 58 -11.5442 2.00000 59 -11.3516 2.00000 60 -11.2495 2.00000 61 -11.1903 2.00000 62 -11.0591 2.00000 63 -10.9920 2.00000 64 -10.9471 2.00000 65 -10.7874 2.00000 66 -10.7415 2.00000 67 -10.7396 2.00000 68 -10.6562 2.00000 69 -10.5375 2.00000 70 -10.4874 2.00000 71 -10.1452 2.00000 72 -10.0871 2.00000 73 -10.0076 2.00000 74 -9.9891 2.00000 75 -9.9582 2.00000 76 -9.9213 2.00000 77 -9.8842 2.00000 78 -9.8074 2.00000 79 -9.7051 2.00000 80 -9.6300 2.00000 81 -9.6235 2.00000 82 -9.5648 2.00000 83 -9.4551 2.00000 84 -9.4187 2.00000 85 -9.0252 2.00000 86 -8.9918 2.00000 87 -8.6924 2.00000 88 -8.5899 2.00000 89 -8.4905 2.00000 90 -8.4883 2.00000 91 -8.4289 2.00000 92 -8.3427 2.00000 93 -8.2317 2.00000 94 -8.1852 2.00000 95 -8.1419 2.00000 96 -8.0437 2.00000 97 -8.0256 2.00000 98 -8.0026 2.00000 99 -7.9897 2.00000 100 -7.9861 2.00000 101 -7.8859 2.00000 102 -7.8529 2.00000 103 -7.7684 2.00000 104 -7.7412 2.00000 105 -7.7216 2.00000 106 -7.6831 2.00000 107 -7.6219 2.00000 108 -7.5658 2.00000 109 -7.5424 2.00000 110 -7.5167 2.00000 111 -7.4983 2.00000 112 -7.4620 2.00000 113 -7.4144 2.00000 114 -7.3375 2.00000 115 -7.1146 2.00000 116 -7.0101 2.00000 117 -6.8849 2.00000 118 -6.7496 2.00000 119 -6.6997 2.00000 120 -6.6919 2.00000 121 -6.6198 2.00000 122 -6.5437 2.00000 123 -6.4266 2.00000 124 -6.2580 2.00000 125 -6.2222 2.00000 126 -6.2143 2.00000 127 -6.1734 2.00000 128 -6.1319 2.00000 129 -6.0067 2.00000 130 -6.0003 2.00000 131 -5.9618 2.00000 132 -5.9445 2.00000 133 -5.4237 2.00000 134 -5.3057 2.00000 135 -5.2378 2.00000 136 -5.1863 2.00000 137 -4.9543 2.00000 138 -4.9520 2.00000 139 -4.8348 2.00000 140 -4.7947 2.00000 141 -4.5042 2.00000 142 -4.4172 2.00000 143 -4.3333 2.00000 144 -4.2702 2.00000 145 -4.1999 2.00000 146 -4.1718 2.00000 147 -3.8926 2.00000 148 -3.8752 2.00000 149 -3.7499 2.00000 150 -3.6860 2.00000 151 -3.6621 2.00000 152 -3.6408 2.00000 153 -3.4053 2.00000 154 -3.3770 2.00000 155 -2.4142 2.00000 156 -2.3575 2.00000 157 -2.1545 2.00000 158 -2.0941 2.00000 159 -1.8720 1.97996 160 -1.8635 1.96293 161 -1.1171 0.00000 162 -1.0344 0.00000 163 -0.0780 0.00000 164 0.0617 0.00000 165 0.7825 0.00000 166 0.9917 0.00000 167 1.3936 0.00000 168 1.5668 0.00000 169 1.8293 0.00000 170 1.8891 0.00000 171 2.0340 0.00000 172 2.0776 0.00000 173 2.5104 0.00000 174 2.5280 0.00000 175 2.5997 0.00000 176 2.7430 0.00000 177 2.8047 0.00000 178 2.8183 0.00000 179 2.9978 0.00000 180 3.0438 0.00000 181 3.1784 0.00000 182 3.2031 0.00000 183 3.2560 0.00000 184 3.3037 0.00000 185 3.3557 0.00000 186 3.3622 0.00000 187 3.5984 0.00000 188 3.6058 0.00000 189 3.6917 0.00000 190 3.7171 0.00000 191 3.8209 0.00000 192 3.8274 0.00000 193 4.0934 0.00000 194 4.1725 0.00000 195 4.2926 0.00000 196 4.3107 0.00000 197 4.4145 0.00000 198 4.4732 0.00000 199 4.5645 0.00000 200 4.6146 0.00000 201 4.7078 0.00000 202 4.8328 0.00000 203 4.8508 0.00000 204 4.9479 0.00000 205 4.9708 0.00000 206 4.9740 0.00000 207 5.0246 0.00000 208 5.1629 0.00000 209 5.2441 0.00000 210 5.3080 0.00000 211 5.4087 0.00000 212 5.4123 0.00000 213 5.4819 0.00000 214 5.5135 0.00000 215 5.5724 0.00000 216 5.6260 0.00000 217 5.6818 0.00000 218 5.6904 0.00000 219 5.7702 0.00000 220 5.8314 0.00000 221 5.8497 0.00000 222 5.9022 0.00000 223 5.9784 0.00000 224 5.9841 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.682 30.959 -0.003 0.011 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.915 -0.000 -0.001 10.349 -0.000 -0.001 0.002 0.011 -0.000 6.916 0.001 -0.000 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.006 10.349 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.350 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.008 -0.041 0.020 -0.002 0.005 -0.003 0.007 0.015 -0.010 -0.018 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.001 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.007 0.020 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.003 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.018 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.007 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289238 Edisp (eV): -5.27445 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78915.08757 79152.48701-85708.28372 -337.00981 481.74708 166.35736 Hartree 83693.02687 83969.63628-78028.35086 -142.27304 227.75308 123.87599 E(xc) -1470.20926 -1470.21563 -1473.36603 -0.92662 1.36394 0.30626 Local ************************159379.35205 433.32713 -650.36493 -289.85058 n-local -843.88969 -836.78702 -854.47885 -2.81343 1.56577 0.79198 augment 206.36742 210.07340 219.52068 2.96170 -3.92299 0.10402 Kinetic 6057.77443 6096.59140 6256.12606 46.61230 -58.11599 -1.71671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72758 -6.67730 -5.85671 0.03895 0.11280 -0.04191 ------------------------------------------------------------------------------------- Total 3.26830 -2.16691 -2.59873 -0.08282 0.13875 -0.17358 in kB 2.82120 -1.87048 -2.24323 -0.07149 0.11977 -0.14983 external pressure = -0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.306E+01 0.307E+00 0.147E+03 -.234E+01 0.157E-02 -.149E+03 -.717E+00 -.330E+00 0.140E+01 0.249E-04 0.285E-03 0.220E-02 0.306E+01 0.307E+00 0.147E+03 -.234E+01 0.157E-02 -.149E+03 -.717E+00 -.330E+00 0.140E+01 0.685E-06 0.409E-03 0.221E-02 0.118E+01 -.207E+01 -.278E+03 -.151E+01 0.151E+01 0.276E+03 0.321E+00 0.593E+00 0.117E+01 0.305E-04 0.144E-03 0.974E-03 0.118E+01 -.207E+01 -.278E+03 -.151E+01 0.151E+01 0.276E+03 0.321E+00 0.593E+00 0.117E+01 0.307E-04 0.147E-03 0.975E-03 -.791E+01 -.940E+01 -.291E+03 0.643E+01 0.110E+02 0.285E+03 0.155E+01 -.165E+01 0.554E+01 -.103E-02 -.840E-04 0.617E-02 0.499E+01 0.406E+01 0.994E+03 -.652E+01 -.670E+01 -.100E+04 0.154E+01 0.254E+01 0.618E+01 0.159E-02 0.390E-02 0.434E-02 -.791E+01 -.940E+01 -.291E+03 0.643E+01 0.110E+02 0.285E+03 0.155E+01 -.165E+01 0.554E+01 -.103E-02 -.568E-04 0.620E-02 0.499E+01 0.406E+01 0.994E+03 -.652E+01 -.670E+01 -.100E+04 0.154E+01 0.254E+01 0.618E+01 0.163E-02 0.385E-02 0.348E-02 -.184E+03 0.104E+03 -.189E+03 0.219E+03 -.125E+03 0.179E+03 -.350E+02 0.208E+02 0.967E+01 0.214E-02 0.107E-02 0.756E-02 0.212E+03 -.154E+03 0.112E+04 -.245E+03 0.182E+03 -.114E+04 0.330E+02 -.276E+02 0.166E+02 -.169E-02 -.390E-02 0.253E-03 -.184E+03 0.104E+03 -.189E+03 0.219E+03 -.125E+03 0.179E+03 -.350E+02 0.208E+02 0.967E+01 0.214E-02 0.105E-02 0.752E-02 0.212E+03 -.154E+03 0.112E+04 -.245E+03 0.182E+03 -.114E+04 0.330E+02 -.276E+02 0.166E+02 -.215E-02 -.314E-02 0.294E-03 -.316E+02 -.969E+02 -.842E+03 0.354E+02 0.109E+03 0.873E+03 -.383E+01 -.122E+02 -.316E+02 0.274E-02 0.361E-04 0.995E-02 -.900E+01 0.229E+03 0.126E+04 0.107E+02 -.270E+03 -.130E+04 -.171E+01 0.410E+02 0.344E+02 0.262E-02 -.737E-02 0.178E-02 -.316E+02 -.969E+02 -.842E+03 0.354E+02 0.109E+03 0.873E+03 -.383E+01 -.122E+02 -.316E+02 0.274E-02 0.503E-04 0.996E-02 -.900E+01 0.229E+03 0.126E+04 0.107E+02 -.270E+03 -.130E+04 -.171E+01 0.410E+02 0.344E+02 0.258E-02 -.655E-02 0.202E-02 0.890E+01 -.189E+03 0.648E+02 -.114E+02 0.227E+03 -.983E+02 0.252E+01 -.380E+02 0.335E+02 0.123E-02 0.270E-02 0.129E-01 0.583E+02 0.102E+03 0.488E+03 -.634E+02 -.116E+03 -.459E+03 0.518E+01 0.133E+02 -.295E+02 -.648E-03 -.117E-02 0.129E-01 0.890E+01 -.189E+03 0.648E+02 -.114E+02 0.227E+03 -.983E+02 0.252E+01 -.380E+02 0.335E+02 0.124E-02 0.276E-02 0.129E-01 0.583E+02 0.102E+03 0.488E+03 -.634E+02 -.116E+03 -.459E+03 0.518E+01 0.133E+02 -.295E+02 -.506E-03 -.751E-03 0.120E-01 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.548E+01 0.289E-02 0.162E-02 0.981E-02 -.238E+03 -.991E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.731E+01 -.224E-02 -.195E-02 0.313E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.548E+01 0.290E-02 0.163E-02 0.984E-02 -.238E+03 -.991E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.731E+01 -.276E-02 -.246E-02 0.296E-02 -.134E+02 -.232E+02 0.218E+03 0.349E+01 0.243E+02 -.256E+03 0.987E+01 -.117E+01 0.383E+02 -.429E-02 -.295E-02 0.102E-01 0.186E+02 0.359E+02 0.590E+03 -.103E+02 -.466E+02 -.563E+03 -.837E+01 0.108E+02 -.265E+02 0.111E-02 -.338E-02 0.193E-02 -.134E+02 -.232E+02 0.218E+03 0.349E+01 0.243E+02 -.256E+03 0.987E+01 -.117E+01 0.383E+02 -.426E-02 -.283E-02 0.101E-01 0.186E+02 0.359E+02 0.590E+03 -.103E+02 -.466E+02 -.563E+03 -.837E+01 0.108E+02 -.265E+02 0.799E-03 -.275E-02 0.200E-02 -.360E+02 0.307E+02 0.746E+02 0.735E+02 -.382E+02 -.558E+02 -.376E+02 0.751E+01 -.189E+02 -.663E-02 0.803E-02 0.321E-02 0.512E+02 -.565E+02 0.763E+03 -.758E+02 0.661E+02 -.755E+03 0.246E+02 -.954E+01 -.866E+01 -.190E-03 -.348E-02 0.955E-02 -.360E+02 0.307E+02 0.746E+02 0.735E+02 -.382E+02 -.558E+02 -.376E+02 0.751E+01 -.189E+02 -.659E-02 0.790E-02 0.327E-02 0.512E+02 -.565E+02 0.763E+03 -.758E+02 0.661E+02 -.755E+03 0.246E+02 -.954E+01 -.866E+01 -.443E-03 -.431E-02 0.960E-02 0.524E+02 -.279E+02 0.179E+03 -.735E+02 0.407E+02 -.150E+03 0.212E+02 -.127E+02 -.291E+02 -.384E-03 -.459E-02 0.847E-02 -.576E+02 -.833E+01 0.510E+03 0.430E+02 -.607E+01 -.484E+03 0.146E+02 0.144E+02 -.253E+02 0.456E-03 0.559E-04 0.312E-02 0.524E+02 -.279E+02 0.179E+03 -.735E+02 0.407E+02 -.150E+03 0.212E+02 -.127E+02 -.291E+02 -.391E-03 -.449E-02 0.877E-02 -.576E+02 -.833E+01 0.510E+03 0.430E+02 -.607E+01 -.484E+03 0.146E+02 0.144E+02 -.253E+02 0.244E-03 0.738E-04 0.277E-02 0.824E+01 0.407E+00 -.747E+03 -.258E+02 0.355E+00 0.774E+03 0.176E+02 -.757E+00 -.269E+02 0.561E-02 0.371E-03 0.580E-02 0.171E+02 0.572E+01 -.108E+04 -.345E+02 0.130E+02 0.111E+04 0.174E+02 -.187E+02 -.277E+02 0.108E-02 -.613E-02 0.274E-02 0.824E+01 0.407E+00 -.747E+03 -.258E+02 0.355E+00 0.774E+03 0.176E+02 -.757E+00 -.269E+02 0.560E-02 0.383E-03 0.580E-02 0.171E+02 0.572E+01 -.108E+04 -.345E+02 0.130E+02 0.111E+04 0.174E+02 -.187E+02 -.277E+02 0.110E-02 -.612E-02 0.274E-02 0.323E+01 0.115E+01 -.801E+03 0.113E+02 0.121E+01 0.828E+03 -.146E+02 -.236E+01 -.272E+02 0.404E-02 0.392E-02 0.645E-02 -.317E+02 0.179E+02 -.106E+04 0.673E+02 -.986E+01 0.108E+04 -.355E+02 -.805E+01 -.136E+02 -.483E-02 0.551E-02 0.209E-02 0.323E+01 0.115E+01 -.801E+03 0.113E+02 0.121E+01 0.828E+03 -.146E+02 -.236E+01 -.272E+02 0.404E-02 0.391E-02 0.645E-02 -.317E+02 0.179E+02 -.106E+04 0.673E+02 -.986E+01 0.108E+04 -.355E+02 -.805E+01 -.136E+02 -.484E-02 0.550E-02 0.208E-02 -.234E+02 -.438E+02 -.109E+04 0.439E+02 0.547E+02 0.106E+04 -.205E+02 -.110E+02 0.353E+02 -.208E-02 0.149E-02 -.273E-02 0.540E+01 -.892E+01 -.416E+03 -.411E+01 0.207E+02 0.442E+03 -.131E+01 -.117E+02 -.258E+02 0.148E-02 -.126E-02 0.527E-02 -.234E+02 -.438E+02 -.109E+04 0.439E+02 0.547E+02 0.106E+04 -.205E+02 -.110E+02 0.353E+02 -.208E-02 0.148E-02 -.273E-02 0.540E+01 -.892E+01 -.416E+03 -.411E+01 0.207E+02 0.442E+03 -.131E+01 -.117E+02 -.258E+02 0.148E-02 -.128E-02 0.525E-02 0.135E+02 -.438E+02 -.315E+02 -.157E+02 0.493E+02 0.373E+02 0.224E+01 -.548E+01 -.580E+01 -.128E-03 -.220E-03 0.109E-02 0.237E+01 0.157E+02 0.175E+03 -.557E+00 -.188E+02 -.180E+03 -.179E+01 0.308E+01 0.491E+01 -.329E-03 0.283E-03 0.134E-02 0.135E+02 -.438E+02 -.315E+02 -.157E+02 0.493E+02 0.373E+02 0.224E+01 -.548E+01 -.580E+01 -.127E-03 -.212E-03 0.108E-02 0.237E+01 0.157E+02 0.175E+03 -.557E+00 -.188E+02 -.180E+03 -.179E+01 0.308E+01 0.491E+01 -.450E-03 0.450E-03 0.142E-02 -.457E+02 0.346E+02 -.117E+01 0.514E+02 -.395E+02 0.437E+01 -.569E+01 0.497E+01 -.319E+01 -.181E-03 -.503E-04 0.126E-02 0.393E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.184E+01 0.356E-03 -.514E-03 0.115E-02 -.457E+02 0.346E+02 -.117E+01 0.514E+02 -.395E+02 0.437E+01 -.569E+01 0.497E+01 -.319E+01 -.177E-03 -.296E-04 0.126E-02 0.393E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.184E+01 0.317E-03 -.389E-03 0.107E-02 0.516E+02 0.533E+02 0.508E+02 -.573E+02 -.588E+02 -.534E+02 0.568E+01 0.554E+01 0.256E+01 -.964E-04 0.494E-03 0.121E-02 -.365E+02 -.225E+02 0.114E+03 0.429E+02 0.262E+02 -.114E+03 -.629E+01 -.367E+01 -.577E+00 -.452E-03 -.276E-03 0.117E-02 0.516E+02 0.533E+02 0.508E+02 -.573E+02 -.588E+02 -.534E+02 0.568E+01 0.554E+01 0.256E+01 -.916E-04 0.466E-03 0.122E-02 -.365E+02 -.225E+02 0.114E+03 0.429E+02 0.262E+02 -.114E+03 -.629E+01 -.367E+01 -.577E+00 -.523E-03 -.391E-03 0.124E-02 0.334E+02 -.594E+02 0.233E+02 -.369E+02 0.667E+02 -.240E+02 0.346E+01 -.729E+01 0.766E+00 0.198E-03 -.448E-03 0.111E-02 -.103E+02 0.250E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.745E+00 0.573E+01 0.454E+01 -.248E-04 0.382E-03 0.100E-02 0.334E+02 -.594E+02 0.233E+02 -.369E+02 0.667E+02 -.240E+02 0.346E+01 -.729E+01 0.766E+00 0.202E-03 -.464E-03 0.114E-02 -.103E+02 0.250E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.745E+00 0.573E+01 0.454E+01 -.925E-04 0.158E-03 0.988E-03 -.680E+02 -.127E+02 0.674E+02 0.755E+02 0.131E+02 -.698E+02 -.751E+01 -.490E+00 0.246E+01 0.427E-03 -.256E-03 0.119E-02 -.165E+01 -.229E+01 0.159E+03 -.140E+01 0.278E+01 -.164E+03 0.305E+01 -.474E+00 0.460E+01 0.664E-03 -.113E-03 0.145E-02 -.680E+02 -.127E+02 0.674E+02 0.755E+02 0.131E+02 -.698E+02 -.751E+01 -.490E+00 0.246E+01 0.439E-03 -.231E-03 0.125E-02 -.165E+01 -.229E+01 0.159E+03 -.140E+01 0.278E+01 -.164E+03 0.305E+01 -.474E+00 0.460E+01 0.552E-03 -.111E-03 0.132E-02 0.299E+02 0.299E+02 0.829E+02 -.322E+02 -.340E+02 -.868E+02 0.228E+01 0.414E+01 0.395E+01 0.149E-03 0.705E-04 0.160E-02 -.609E+02 -.369E+02 0.110E+03 0.677E+02 0.411E+02 -.111E+03 -.680E+01 -.415E+01 0.138E+01 -.188E-03 -.100E-03 0.102E-02 0.299E+02 0.299E+02 0.829E+02 -.322E+02 -.340E+02 -.868E+02 0.228E+01 0.414E+01 0.395E+01 0.140E-03 0.666E-04 0.169E-02 -.609E+02 -.369E+02 0.110E+03 0.677E+02 0.411E+02 -.111E+03 -.680E+01 -.415E+01 0.138E+01 -.194E-03 -.125E-03 0.977E-03 0.433E+01 -.175E+02 -.445E+02 -.561E+01 0.216E+02 0.392E+02 0.127E+01 -.405E+01 0.529E+01 0.101E-03 -.133E-04 0.987E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.740E+02 0.151E+03 0.619E+00 0.750E+01 0.200E+01 0.238E-03 -.183E-04 0.498E-03 0.433E+01 -.175E+02 -.445E+02 -.561E+01 0.216E+02 0.392E+02 0.127E+01 -.405E+01 0.529E+01 0.101E-03 -.114E-04 0.984E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.740E+02 0.151E+03 0.619E+00 0.750E+01 0.200E+01 0.239E-03 -.179E-04 0.499E-03 -.497E+02 0.136E+02 -.992E+02 0.559E+02 -.174E+02 0.976E+02 -.615E+01 0.380E+01 0.156E+01 -.780E-04 0.172E-03 0.945E-03 -.479E+02 -.165E+02 -.141E+03 0.538E+02 0.187E+02 0.138E+03 -.584E+01 -.220E+01 0.362E+01 0.102E-03 -.285E-03 0.518E-03 -.497E+02 0.136E+02 -.992E+02 0.559E+02 -.174E+02 0.976E+02 -.615E+01 0.380E+01 0.156E+01 -.774E-04 0.174E-03 0.944E-03 -.479E+02 -.165E+02 -.141E+03 0.538E+02 0.187E+02 0.138E+03 -.584E+01 -.220E+01 0.362E+01 0.102E-03 -.283E-03 0.520E-03 0.416E+02 0.181E+02 -.110E+03 -.472E+02 -.220E+02 0.108E+03 0.553E+01 0.395E+01 0.148E+01 -.273E-03 -.914E-04 0.877E-03 0.726E+02 -.295E+02 -.198E+03 -.801E+02 0.326E+02 0.200E+03 0.754E+01 -.317E+01 -.150E+01 0.286E-04 0.171E-03 -.780E-04 0.416E+02 0.181E+02 -.110E+03 -.472E+02 -.220E+02 0.108E+03 0.553E+01 0.395E+01 0.148E+01 -.273E-03 -.935E-04 0.878E-03 0.726E+02 -.295E+02 -.198E+03 -.801E+02 0.326E+02 0.200E+03 0.754E+01 -.317E+01 -.150E+01 0.289E-04 0.170E-03 -.788E-04 -.350E+01 -.164E+02 -.504E+02 0.455E+01 0.204E+02 0.450E+02 -.107E+01 -.400E+01 0.535E+01 0.150E-03 0.296E-03 0.103E-02 0.189E+01 0.517E+02 -.133E+03 -.323E+01 -.579E+02 0.129E+03 0.131E+01 0.616E+01 0.373E+01 -.260E-03 -.221E-03 0.116E-03 -.350E+01 -.164E+02 -.504E+02 0.455E+01 0.204E+02 0.450E+02 -.107E+01 -.400E+01 0.535E+01 0.150E-03 0.294E-03 0.103E-02 0.189E+01 0.517E+02 -.133E+03 -.323E+01 -.579E+02 0.129E+03 0.131E+01 0.616E+01 0.373E+01 -.260E-03 -.221E-03 0.116E-03 0.668E+02 -.426E+02 -.218E+03 -.735E+02 0.467E+02 0.221E+03 0.667E+01 -.410E+01 -.316E+01 -.649E-04 0.261E-04 -.743E-03 0.382E+02 0.517E+01 -.567E+01 -.448E+02 -.624E+01 0.141E+01 0.665E+01 0.104E+01 0.421E+01 -.467E-04 -.308E-04 0.104E-02 0.668E+02 -.426E+02 -.218E+03 -.735E+02 0.467E+02 0.221E+03 0.667E+01 -.410E+01 -.316E+01 -.651E-04 0.261E-04 -.743E-03 0.382E+02 0.517E+01 -.567E+01 -.448E+02 -.624E+01 0.141E+01 0.665E+01 0.104E+01 0.421E+01 -.459E-04 -.350E-04 0.103E-02 -.282E+02 0.523E+02 -.241E+03 0.309E+02 -.580E+02 0.246E+03 -.278E+01 0.573E+01 -.544E+01 0.276E-04 0.117E-04 -.781E-03 -.320E+02 0.218E+02 -.852E+01 0.383E+02 -.245E+02 0.458E+01 -.628E+01 0.265E+01 0.388E+01 0.894E-04 -.353E-04 0.115E-02 -.282E+02 0.523E+02 -.241E+03 0.309E+02 -.580E+02 0.246E+03 -.278E+01 0.573E+01 -.544E+01 0.276E-04 0.121E-04 -.781E-03 -.320E+02 0.218E+02 -.852E+01 0.383E+02 -.245E+02 0.458E+01 -.628E+01 0.265E+01 0.388E+01 0.895E-04 -.319E-04 0.116E-02 ----------------------------------------------------------------------------------------------- 0.215E+02 0.522E+02 0.115E+03 -.483E-12 -.522E-12 0.262E-11 -.215E+02 -.522E+02 -.115E+03 0.493E-02 -.143E-01 0.295E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17870 -0.09905 15.12573 0.011790 -0.015763 -0.015592 3.42653 4.85125 15.12573 0.011790 -0.015763 -0.015592 6.95057 9.11796 21.19095 -0.007960 0.016914 -0.011241 3.34534 4.16766 21.19095 -0.007960 0.016914 -0.011241 3.18556 8.17266 18.93225 0.081077 -0.075900 0.009020 3.82489 1.58221 12.61418 0.016708 -0.095857 -0.003701 6.79079 3.22236 18.93225 0.081077 -0.075900 0.009020 0.21966 6.53250 12.61418 0.016708 -0.095857 -0.003701 0.83424 2.42986 18.73259 -0.045167 0.022066 0.015761 6.35140 7.50403 12.34730 -0.016215 0.010497 -0.015743 4.43948 7.38016 18.73259 -0.045167 0.022066 0.015761 2.74617 2.55374 12.34730 -0.016215 0.010497 -0.015743 3.27405 8.79730 20.35676 -0.001281 -0.005350 -0.001031 3.87177 0.45648 11.71250 0.003242 0.071825 0.040418 6.87929 3.84701 20.35676 -0.001281 -0.005350 -0.001031 0.26654 5.40677 11.71250 0.003242 0.071825 0.040418 3.05112 9.24565 17.97635 0.011051 0.042086 -0.027677 3.59486 1.01965 14.07147 0.006699 0.003444 -0.025115 6.65636 4.29536 17.97635 0.011051 0.042086 -0.027677 -0.01038 5.96995 14.07147 0.006699 0.003444 -0.025115 2.03633 7.23433 18.94522 -0.002350 -0.021298 -0.013226 5.14669 2.31788 12.69659 -0.013732 -0.000092 -0.015161 5.64156 2.28403 18.94522 -0.002350 -0.021298 -0.013226 1.54146 7.26818 12.69659 -0.013732 -0.000092 -0.015161 1.22908 0.72060 16.46047 -0.006842 -0.039472 -0.012734 5.39185 8.86559 14.26814 -0.018883 0.005546 0.050583 4.83431 5.67089 16.46047 -0.006842 -0.039472 -0.012734 1.78661 3.91530 14.26814 -0.018883 0.005546 0.050583 1.97244 5.10088 16.74060 -0.017380 0.013300 0.024978 4.86390 4.69850 13.78303 -0.049616 -0.033416 0.008061 5.57768 0.15058 16.74060 -0.017380 0.013300 0.024978 1.25866 9.64880 13.78303 -0.049616 -0.033416 0.008061 0.52064 7.78394 15.85650 0.028821 0.019641 0.010636 6.63205 1.92967 14.69821 0.028778 -0.017544 0.033468 4.12588 2.83365 15.85650 0.028821 0.019641 0.010636 3.02682 6.87996 14.69821 0.028778 -0.017544 0.033468 1.22396 0.63635 20.58943 0.005355 -0.011472 0.020535 1.31022 7.91803 21.92711 -0.027944 0.034302 0.026533 4.82920 5.58665 20.58943 0.005355 -0.011472 0.020535 4.91545 2.96773 21.92711 -0.027944 0.034302 0.026533 1.74364 5.42154 20.77621 -0.026286 -0.003307 -0.001516 1.97832 2.79138 22.07160 -0.005898 0.005644 0.028389 5.34887 0.47125 20.77621 -0.026286 -0.003307 -0.001516 5.58355 7.74167 22.07160 -0.005898 0.005644 0.028389 3.46003 5.08065 23.14178 0.044618 -0.075488 -0.004493 3.26014 3.25062 19.42213 -0.024374 0.044753 0.075864 7.06527 0.13036 23.14178 0.044618 -0.075488 -0.004493 6.86537 8.20092 19.42213 -0.024374 0.044753 0.075864 0.97537 1.35056 17.15979 -0.028352 0.022733 -0.013561 5.70199 8.34560 13.43017 0.030248 -0.010698 -0.027809 4.58061 6.30085 17.15979 -0.028352 0.022733 -0.013561 2.09675 3.39531 13.43017 0.030248 -0.010698 -0.027809 1.90204 0.13593 16.86376 -0.015283 0.025242 -0.014002 4.70339 9.54298 14.00823 0.005689 0.010028 -0.012050 5.50727 5.08622 16.86376 -0.015283 0.025242 -0.014002 1.09816 4.59268 14.00823 0.005689 0.010028 -0.012050 1.29384 4.46741 16.43764 -0.024776 0.016396 -0.004925 5.73174 5.18853 13.85640 0.023457 0.009299 -0.008960 4.89908 9.41770 16.43764 -0.024776 0.016396 -0.004925 2.12650 0.23823 13.85640 0.023457 0.009299 -0.008960 1.53503 5.97593 16.63784 0.009029 -0.011073 0.002617 4.98066 3.91097 13.17653 0.009810 0.031651 0.013117 5.14027 1.02563 16.63784 0.009029 -0.011073 0.002617 1.37543 8.86126 13.17653 0.009810 0.031651 0.013117 1.45711 7.84101 15.54607 -0.020610 -0.006073 -0.005325 6.05566 2.03386 13.83036 -0.004735 0.010086 -0.034946 5.06235 2.89072 15.54607 -0.020610 -0.006073 -0.005325 2.45043 6.98415 13.83036 -0.004735 0.010086 -0.034946 0.16542 7.08877 15.17680 -0.003299 -0.016796 0.004793 0.24584 2.43479 14.52093 0.016547 0.000781 -0.009024 3.77066 2.13848 15.17680 -0.003299 -0.016796 0.004793 3.85107 7.38508 14.52093 0.016547 0.000781 -0.009024 1.04255 1.24109 19.79344 -0.021505 -0.034452 -0.024837 1.23861 6.96686 21.66012 -0.001845 -0.030077 -0.003852 4.64779 6.19139 19.79344 -0.021505 -0.034452 -0.024837 4.84385 2.01656 21.66012 -0.001845 -0.030077 -0.003852 2.05255 0.12264 20.36794 -0.017295 -0.026394 0.002712 2.11965 8.21296 21.41112 0.044098 -0.001309 0.000645 5.65779 5.07294 20.36794 -0.017295 -0.026394 0.002712 5.72489 3.26266 21.41112 0.044098 -0.001309 0.000645 0.94220 4.84980 20.54825 0.015863 0.026849 0.012688 1.09071 3.15581 22.23981 0.041823 0.010730 -0.063177 4.54743 -0.10050 20.54825 0.015863 0.026849 0.012688 4.69594 8.10610 22.23981 0.041823 0.010730 -0.063177 1.89694 6.02440 19.97177 -0.000302 -0.001573 0.013234 1.78055 1.95506 21.55422 -0.011653 -0.000690 0.031093 5.50218 1.07410 19.97177 -0.000302 -0.001573 0.013234 5.38578 6.90535 21.55422 -0.011653 -0.000690 0.031093 2.69052 5.53261 23.52585 -0.038350 0.034761 0.022683 2.43845 3.11497 18.89416 -0.019902 -0.012321 -0.017106 6.29575 0.58231 23.52585 -0.038350 0.034761 0.022683 6.04368 8.06527 18.89416 -0.019902 -0.012321 -0.017106 0.15409 -0.52989 23.79397 -0.015400 0.043697 -0.032984 0.44158 7.86370 18.92819 0.052531 0.014147 -0.028039 3.75932 4.42041 23.79397 -0.015400 0.043697 -0.032984 4.04682 2.91340 18.92819 0.052531 0.014147 -0.028039 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000470 0.001554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6257109339 eV energy without entropy= -504.6168236970 energy(sigma->0) = -504.62126732 d Force = 0.1168000E-02[ 0.778E-04, 0.226E-02] d Energy = 0.1201391E-02-0.334E-04 d Force = 0.6883598E+01[ 0.692E+01, 0.685E+01] d Ewald = 0.6883647E+01-0.483E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2249797E-03 (-0.4477677E-01) number of electron 319.9999989 magnetization augmentation part 24.2885677 magnetization free energy = -0.499351030400E+03 energy without entropy= -0.499342492601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8800899E-03 (-0.9495286E-03) number of electron 319.9999989 magnetization augmentation part 24.2856768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 0.9104 free energy = -0.499351910490E+03 energy without entropy= -0.499342226929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3000066E-04 (-0.2772632E-04) number of electron 319.9999989 magnetization augmentation part 24.2921816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 1.0418 0.4819 free energy = -0.499351940490E+03 energy without entropy= -0.499344730968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8401305E-04 (-0.1448225E-04) number of electron 319.9999989 magnetization augmentation part 24.2862916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.0143 0.9548 0.3078 free energy = -0.499351856477E+03 energy without entropy= -0.499342258261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1619500E-04 (-0.8258346E-05) number of electron 319.9999989 magnetization augmentation part 24.2885710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.2437 0.9940 0.9940 0.3062 free energy = -0.499351840282E+03 energy without entropy= -0.499343057083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1532710E-05 (-0.2895455E-05) number of electron 319.9999989 magnetization augmentation part 24.2885710 magnetization free energy = -0.499351841815E+03 energy without entropy= -0.499342956999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5570 2 -41.5570 3 -44.6002 4 -44.6002 5 -99.9371 6 -95.9665 7 -99.9371 8 -95.9670 9 -79.7207 10 -75.6416 11 -79.7207 12 -75.6405 13 -79.9573 14 -75.2487 15 -79.9573 16 -75.2503 17 -79.2731 18 -76.1087 19 -79.2731 20 -76.1087 21 -79.6169 22 -75.9035 23 -79.6169 24 -75.9046 25 -78.3825 26 -77.0361 27 -78.3825 28 -77.0361 29 -78.5539 30 -76.5400 31 -78.5539 32 -76.5400 33 -77.4981 34 -77.3105 35 -77.4981 36 -77.3105 37 -80.6595 38 -80.6586 39 -80.6595 40 -80.6586 41 -80.5357 42 -80.8293 43 -80.5357 44 -80.8293 45 -81.7267 46 -79.8605 47 -81.7267 48 -79.8605 49 -42.3191 50 -39.4851 51 -42.3191 52 -39.4849 53 -42.1330 54 -40.2872 55 -42.1330 56 -40.2872 57 -42.3718 58 -39.7810 59 -42.3718 60 -39.7809 61 -42.1452 62 -39.6819 63 -42.1452 64 -39.6821 65 -41.2564 66 -39.6223 67 -41.2564 68 -39.6225 69 -40.0584 70 -41.0557 71 -40.0584 72 -41.0558 73 -43.4842 74 -44.1831 75 -43.4842 76 -44.1831 77 -43.9448 78 -43.8873 79 -43.9448 80 -43.8873 81 -43.6135 82 -44.8893 83 -43.6135 84 -44.8893 85 -43.4155 86 -43.8933 87 -43.4155 88 -43.8933 89 -45.6170 90 -43.2427 91 -45.6170 92 -43.2427 93 -45.4854 94 -43.1582 95 -45.4854 96 -43.1582 E-fermi : -1.7892 XC(G=0): -4.2996 alpha+bet : -3.1374 Fermi energy: -1.7892291106 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3882 2.00000 2 -28.3705 2.00000 3 -26.4208 2.00000 4 -26.4131 2.00000 5 -25.6759 2.00000 6 -25.6228 2.00000 7 -25.4545 2.00000 8 -25.4178 2.00000 9 -25.3040 2.00000 10 -25.1274 2.00000 11 -24.9853 2.00000 12 -24.9853 2.00000 13 -24.5430 2.00000 14 -24.5430 2.00000 15 -24.3722 2.00000 16 -24.3509 2.00000 17 -24.2204 2.00000 18 -24.2166 2.00000 19 -24.2070 2.00000 20 -24.1873 2.00000 21 -24.0277 2.00000 22 -23.9080 2.00000 23 -23.3107 2.00000 24 -23.2952 2.00000 25 -23.1236 2.00000 26 -23.1139 2.00000 27 -22.1457 2.00000 28 -22.1428 2.00000 29 -21.8035 2.00000 30 -21.8014 2.00000 31 -21.5695 2.00000 32 -21.4868 2.00000 33 -21.2094 2.00000 34 -21.1097 2.00000 35 -20.3059 2.00000 36 -20.2520 2.00000 37 -20.2366 2.00000 38 -20.2040 2.00000 39 -20.0361 2.00000 40 -19.9621 2.00000 41 -14.7135 2.00000 42 -14.3030 2.00000 43 -14.2706 2.00000 44 -14.2682 2.00000 45 -13.7361 2.00000 46 -13.6024 2.00000 47 -13.2724 2.00000 48 -13.2722 2.00000 49 -13.1510 2.00000 50 -12.9194 2.00000 51 -12.8720 2.00000 52 -12.7348 2.00000 53 -12.6634 2.00000 54 -12.5658 2.00000 55 -11.9560 2.00000 56 -11.7755 2.00000 57 -11.5982 2.00000 58 -11.4865 2.00000 59 -11.4722 2.00000 60 -11.3416 2.00000 61 -11.2682 2.00000 62 -11.0999 2.00000 63 -11.0222 2.00000 64 -11.0024 2.00000 65 -10.8057 2.00000 66 -10.8049 2.00000 67 -10.6360 2.00000 68 -10.6111 2.00000 69 -10.4733 2.00000 70 -10.4118 2.00000 71 -10.2983 2.00000 72 -10.1403 2.00000 73 -10.0271 2.00000 74 -10.0019 2.00000 75 -9.9540 2.00000 76 -9.9414 2.00000 77 -9.9247 2.00000 78 -9.7463 2.00000 79 -9.6698 2.00000 80 -9.6570 2.00000 81 -9.6408 2.00000 82 -9.5185 2.00000 83 -9.5096 2.00000 84 -9.3899 2.00000 85 -9.1450 2.00000 86 -8.7627 2.00000 87 -8.6684 2.00000 88 -8.5705 2.00000 89 -8.5120 2.00000 90 -8.4046 2.00000 91 -8.3779 2.00000 92 -8.3271 2.00000 93 -8.3131 2.00000 94 -8.2520 2.00000 95 -8.1233 2.00000 96 -8.1201 2.00000 97 -8.0286 2.00000 98 -8.0037 2.00000 99 -7.9425 2.00000 100 -7.8630 2.00000 101 -7.8447 2.00000 102 -7.7946 2.00000 103 -7.7936 2.00000 104 -7.7296 2.00000 105 -7.7156 2.00000 106 -7.7044 2.00000 107 -7.7018 2.00000 108 -7.6127 2.00000 109 -7.6104 2.00000 110 -7.5577 2.00000 111 -7.5369 2.00000 112 -7.4318 2.00000 113 -7.4242 2.00000 114 -7.2347 2.00000 115 -7.0696 2.00000 116 -6.9090 2.00000 117 -6.7772 2.00000 118 -6.7529 2.00000 119 -6.7064 2.00000 120 -6.6652 2.00000 121 -6.6479 2.00000 122 -6.6466 2.00000 123 -6.4604 2.00000 124 -6.4220 2.00000 125 -6.2518 2.00000 126 -6.1697 2.00000 127 -6.0612 2.00000 128 -6.0416 2.00000 129 -6.0008 2.00000 130 -5.9663 2.00000 131 -5.9206 2.00000 132 -5.8614 2.00000 133 -5.3741 2.00000 134 -5.2911 2.00000 135 -5.2696 2.00000 136 -5.2080 2.00000 137 -4.9982 2.00000 138 -4.9427 2.00000 139 -4.8404 2.00000 140 -4.7082 2.00000 141 -4.5018 2.00000 142 -4.4323 2.00000 143 -4.3668 2.00000 144 -4.2512 2.00000 145 -4.2025 2.00000 146 -4.1116 2.00000 147 -3.8871 2.00000 148 -3.8627 2.00000 149 -3.7359 2.00000 150 -3.7335 2.00000 151 -3.6338 2.00000 152 -3.6143 2.00000 153 -3.4541 2.00000 154 -3.3635 2.00000 155 -2.4204 2.00000 156 -2.3561 2.00000 157 -2.1794 2.00000 158 -2.0836 2.00000 159 -1.8780 1.98799 160 -1.8467 1.89590 161 -1.7592 0.39558 162 -0.5538 0.00000 163 -0.0550 0.00000 164 0.0330 0.00000 165 0.6380 0.00000 166 1.0367 0.00000 167 1.4707 0.00000 168 1.6303 0.00000 169 1.7813 0.00000 170 1.8819 0.00000 171 2.0155 0.00000 172 2.1590 0.00000 173 2.4547 0.00000 174 2.4562 0.00000 175 2.6768 0.00000 176 2.7099 0.00000 177 2.8183 0.00000 178 2.8989 0.00000 179 2.9228 0.00000 180 3.0441 0.00000 181 3.0534 0.00000 182 3.1469 0.00000 183 3.1844 0.00000 184 3.2347 0.00000 185 3.3146 0.00000 186 3.4519 0.00000 187 3.5236 0.00000 188 3.6332 0.00000 189 3.6972 0.00000 190 3.7862 0.00000 191 3.8433 0.00000 192 3.9853 0.00000 193 4.0156 0.00000 194 4.1461 0.00000 195 4.1474 0.00000 196 4.2321 0.00000 197 4.3288 0.00000 198 4.3417 0.00000 199 4.4943 0.00000 200 4.5400 0.00000 201 4.6737 0.00000 202 4.6914 0.00000 203 4.9287 0.00000 204 4.9513 0.00000 205 5.0292 0.00000 206 5.1419 0.00000 207 5.1493 0.00000 208 5.2356 0.00000 209 5.2740 0.00000 210 5.3548 0.00000 211 5.3784 0.00000 212 5.4541 0.00000 213 5.4750 0.00000 214 5.5953 0.00000 215 5.6427 0.00000 216 5.6659 0.00000 217 5.7125 0.00000 218 5.7218 0.00000 219 5.7870 0.00000 220 5.8741 0.00000 221 5.9342 0.00000 222 5.9381 0.00000 223 5.9898 0.00000 224 6.0312 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3815 2.00000 2 -28.3726 2.00000 3 -26.4187 2.00000 4 -26.4148 2.00000 5 -25.6635 2.00000 6 -25.6370 2.00000 7 -25.4488 2.00000 8 -25.4302 2.00000 9 -25.2610 2.00000 10 -25.1693 2.00000 11 -25.0009 2.00000 12 -24.9998 2.00000 13 -24.5991 2.00000 14 -24.5878 2.00000 15 -24.3661 2.00000 16 -24.3554 2.00000 17 -24.2815 2.00000 18 -24.2711 2.00000 19 -24.0958 2.00000 20 -24.0646 2.00000 21 -23.9879 2.00000 22 -23.9083 2.00000 23 -23.3095 2.00000 24 -23.3017 2.00000 25 -23.1201 2.00000 26 -23.1151 2.00000 27 -22.1421 2.00000 28 -22.1404 2.00000 29 -21.8299 2.00000 30 -21.8288 2.00000 31 -21.5272 2.00000 32 -21.4852 2.00000 33 -21.1793 2.00000 34 -21.1321 2.00000 35 -20.2900 2.00000 36 -20.2578 2.00000 37 -20.2389 2.00000 38 -20.2279 2.00000 39 -20.0118 2.00000 40 -19.9748 2.00000 41 -14.7002 2.00000 42 -14.5188 2.00000 43 -14.2835 2.00000 44 -14.2750 2.00000 45 -13.7331 2.00000 46 -13.6525 2.00000 47 -13.2908 2.00000 48 -13.2200 2.00000 49 -13.0572 2.00000 50 -13.0259 2.00000 51 -12.9685 2.00000 52 -12.8554 2.00000 53 -12.6022 2.00000 54 -12.4306 2.00000 55 -11.8963 2.00000 56 -11.8472 2.00000 57 -11.4993 2.00000 58 -11.4544 2.00000 59 -11.3025 2.00000 60 -11.2376 2.00000 61 -11.1839 2.00000 62 -11.0963 2.00000 63 -10.9850 2.00000 64 -10.9816 2.00000 65 -10.7966 2.00000 66 -10.7055 2.00000 67 -10.6956 2.00000 68 -10.6446 2.00000 69 -10.5202 2.00000 70 -10.4740 2.00000 71 -10.2120 2.00000 72 -10.1031 2.00000 73 -10.0650 2.00000 74 -9.9714 2.00000 75 -9.9359 2.00000 76 -9.9268 2.00000 77 -9.8781 2.00000 78 -9.8567 2.00000 79 -9.7235 2.00000 80 -9.6884 2.00000 81 -9.5968 2.00000 82 -9.5083 2.00000 83 -9.4734 2.00000 84 -9.3703 2.00000 85 -9.0893 2.00000 86 -8.8173 2.00000 87 -8.7244 2.00000 88 -8.5965 2.00000 89 -8.5141 2.00000 90 -8.4299 2.00000 91 -8.3814 2.00000 92 -8.3756 2.00000 93 -8.2325 2.00000 94 -8.2266 2.00000 95 -8.0862 2.00000 96 -8.0702 2.00000 97 -8.0153 2.00000 98 -8.0109 2.00000 99 -7.9988 2.00000 100 -7.9799 2.00000 101 -7.9025 2.00000 102 -7.8973 2.00000 103 -7.8152 2.00000 104 -7.7833 2.00000 105 -7.6988 2.00000 106 -7.6610 2.00000 107 -7.6581 2.00000 108 -7.6058 2.00000 109 -7.5669 2.00000 110 -7.5323 2.00000 111 -7.5165 2.00000 112 -7.4952 2.00000 113 -7.3907 2.00000 114 -7.3595 2.00000 115 -6.9914 2.00000 116 -6.9597 2.00000 117 -6.7677 2.00000 118 -6.7620 2.00000 119 -6.7038 2.00000 120 -6.6823 2.00000 121 -6.6495 2.00000 122 -6.6127 2.00000 123 -6.3626 2.00000 124 -6.3458 2.00000 125 -6.2371 2.00000 126 -6.2093 2.00000 127 -6.1818 2.00000 128 -6.0780 2.00000 129 -6.0069 2.00000 130 -5.9958 2.00000 131 -5.9634 2.00000 132 -5.9533 2.00000 133 -5.3943 2.00000 134 -5.3423 2.00000 135 -5.2493 2.00000 136 -5.2062 2.00000 137 -4.9747 2.00000 138 -4.9459 2.00000 139 -4.8304 2.00000 140 -4.7638 2.00000 141 -4.4812 2.00000 142 -4.4577 2.00000 143 -4.3064 2.00000 144 -4.2599 2.00000 145 -4.2082 2.00000 146 -4.1795 2.00000 147 -3.8880 2.00000 148 -3.8853 2.00000 149 -3.7204 2.00000 150 -3.7098 2.00000 151 -3.6391 2.00000 152 -3.6358 2.00000 153 -3.4211 2.00000 154 -3.3752 2.00000 155 -2.3938 2.00000 156 -2.3629 2.00000 157 -2.1518 2.00000 158 -2.1047 2.00000 159 -1.8770 1.98693 160 -1.8616 1.95932 161 -1.4123 0.00000 162 -0.6675 0.00000 163 0.0501 0.00000 164 0.2289 0.00000 165 0.4770 0.00000 166 0.9473 0.00000 167 1.2086 0.00000 168 1.5180 0.00000 169 1.6365 0.00000 170 1.8147 0.00000 171 2.1374 0.00000 172 2.3073 0.00000 173 2.4021 0.00000 174 2.4918 0.00000 175 2.6241 0.00000 176 2.7102 0.00000 177 2.7790 0.00000 178 2.8899 0.00000 179 3.0862 0.00000 180 3.1296 0.00000 181 3.2218 0.00000 182 3.2541 0.00000 183 3.3111 0.00000 184 3.3164 0.00000 185 3.3388 0.00000 186 3.4070 0.00000 187 3.4636 0.00000 188 3.6506 0.00000 189 3.7550 0.00000 190 3.8087 0.00000 191 3.8531 0.00000 192 3.9674 0.00000 193 4.0605 0.00000 194 4.1267 0.00000 195 4.1340 0.00000 196 4.3721 0.00000 197 4.4545 0.00000 198 4.5050 0.00000 199 4.5557 0.00000 200 4.6490 0.00000 201 4.7090 0.00000 202 4.7342 0.00000 203 4.8230 0.00000 204 4.8722 0.00000 205 4.8939 0.00000 206 5.0110 0.00000 207 5.0615 0.00000 208 5.1667 0.00000 209 5.1754 0.00000 210 5.3319 0.00000 211 5.4017 0.00000 212 5.4331 0.00000 213 5.4759 0.00000 214 5.5144 0.00000 215 5.5887 0.00000 216 5.5944 0.00000 217 5.6645 0.00000 218 5.8047 0.00000 219 5.8099 0.00000 220 5.8984 0.00000 221 5.9218 0.00000 222 5.9271 0.00000 223 6.0007 0.00000 224 6.0752 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3794 2.00000 2 -28.3794 2.00000 3 -26.4169 2.00000 4 -26.4169 2.00000 5 -25.6447 2.00000 6 -25.6447 2.00000 7 -25.4697 2.00000 8 -25.4697 2.00000 9 -25.1611 2.00000 10 -25.1611 2.00000 11 -25.0148 2.00000 12 -25.0148 2.00000 13 -24.5429 2.00000 14 -24.5429 2.00000 15 -24.3619 2.00000 16 -24.3613 2.00000 17 -24.2190 2.00000 18 -24.2190 2.00000 19 -24.1994 2.00000 20 -24.1994 2.00000 21 -23.9608 2.00000 22 -23.9608 2.00000 23 -23.3030 2.00000 24 -23.3030 2.00000 25 -23.1194 2.00000 26 -23.1194 2.00000 27 -22.1444 2.00000 28 -22.1443 2.00000 29 -21.8033 2.00000 30 -21.8033 2.00000 31 -21.5267 2.00000 32 -21.5266 2.00000 33 -21.1635 2.00000 34 -21.1634 2.00000 35 -20.2756 2.00000 36 -20.2746 2.00000 37 -20.2200 2.00000 38 -20.2192 2.00000 39 -20.0003 2.00000 40 -20.0000 2.00000 41 -14.5557 2.00000 42 -14.5557 2.00000 43 -14.2797 2.00000 44 -14.2797 2.00000 45 -13.4823 2.00000 46 -13.4823 2.00000 47 -13.3728 2.00000 48 -13.3728 2.00000 49 -13.0432 2.00000 50 -13.0432 2.00000 51 -12.8196 2.00000 52 -12.8196 2.00000 53 -12.6851 2.00000 54 -12.6851 2.00000 55 -11.7679 2.00000 56 -11.7679 2.00000 57 -11.5457 2.00000 58 -11.5457 2.00000 59 -11.3763 2.00000 60 -11.3763 2.00000 61 -11.2487 2.00000 62 -11.2487 2.00000 63 -10.9807 2.00000 64 -10.9807 2.00000 65 -10.7551 2.00000 66 -10.7548 2.00000 67 -10.6645 2.00000 68 -10.6644 2.00000 69 -10.5866 2.00000 70 -10.5866 2.00000 71 -10.1804 2.00000 72 -10.1804 2.00000 73 -9.9821 2.00000 74 -9.9820 2.00000 75 -9.9363 2.00000 76 -9.9363 2.00000 77 -9.7390 2.00000 78 -9.7390 2.00000 79 -9.6559 2.00000 80 -9.6558 2.00000 81 -9.6491 2.00000 82 -9.6491 2.00000 83 -9.4804 2.00000 84 -9.4804 2.00000 85 -8.9503 2.00000 86 -8.9501 2.00000 87 -8.5868 2.00000 88 -8.5868 2.00000 89 -8.4638 2.00000 90 -8.4638 2.00000 91 -8.3518 2.00000 92 -8.3518 2.00000 93 -8.3207 2.00000 94 -8.3207 2.00000 95 -8.0953 2.00000 96 -8.0952 2.00000 97 -8.0120 2.00000 98 -8.0119 2.00000 99 -7.9164 2.00000 100 -7.9164 2.00000 101 -7.8643 2.00000 102 -7.8643 2.00000 103 -7.7337 2.00000 104 -7.7337 2.00000 105 -7.6790 2.00000 106 -7.6790 2.00000 107 -7.6119 2.00000 108 -7.6119 2.00000 109 -7.5613 2.00000 110 -7.5613 2.00000 111 -7.4953 2.00000 112 -7.4949 2.00000 113 -7.3609 2.00000 114 -7.3609 2.00000 115 -7.0509 2.00000 116 -7.0507 2.00000 117 -6.8171 2.00000 118 -6.8170 2.00000 119 -6.7069 2.00000 120 -6.7068 2.00000 121 -6.6008 2.00000 122 -6.6004 2.00000 123 -6.4052 2.00000 124 -6.4050 2.00000 125 -6.1371 2.00000 126 -6.1370 2.00000 127 -6.0888 2.00000 128 -6.0887 2.00000 129 -6.0104 2.00000 130 -6.0104 2.00000 131 -5.8916 2.00000 132 -5.8916 2.00000 133 -5.3135 2.00000 134 -5.3134 2.00000 135 -5.2405 2.00000 136 -5.2405 2.00000 137 -4.9748 2.00000 138 -4.9747 2.00000 139 -4.7623 2.00000 140 -4.7622 2.00000 141 -4.4574 2.00000 142 -4.4574 2.00000 143 -4.2962 2.00000 144 -4.2961 2.00000 145 -4.2001 2.00000 146 -4.1999 2.00000 147 -3.8811 2.00000 148 -3.8805 2.00000 149 -3.7056 2.00000 150 -3.7050 2.00000 151 -3.6575 2.00000 152 -3.6571 2.00000 153 -3.4019 2.00000 154 -3.4018 2.00000 155 -2.3818 2.00000 156 -2.3812 2.00000 157 -2.1317 2.00000 158 -2.1310 2.00000 159 -1.8670 1.97225 160 -1.8660 1.97018 161 -1.3552 0.00000 162 -1.3552 0.00000 163 0.2981 0.00000 164 0.2981 0.00000 165 1.0985 0.00000 166 1.0985 0.00000 167 1.1936 0.00000 168 1.1936 0.00000 169 1.6956 0.00000 170 1.6956 0.00000 171 2.0121 0.00000 172 2.0121 0.00000 173 2.4524 0.00000 174 2.4524 0.00000 175 2.7030 0.00000 176 2.7030 0.00000 177 2.9198 0.00000 178 2.9198 0.00000 179 3.0840 0.00000 180 3.0840 0.00000 181 3.1757 0.00000 182 3.1757 0.00000 183 3.2620 0.00000 184 3.2620 0.00000 185 3.3505 0.00000 186 3.3506 0.00000 187 3.5929 0.00000 188 3.5929 0.00000 189 3.6981 0.00000 190 3.6981 0.00000 191 3.9554 0.00000 192 3.9554 0.00000 193 4.2175 0.00000 194 4.2175 0.00000 195 4.2930 0.00000 196 4.2931 0.00000 197 4.4327 0.00000 198 4.4327 0.00000 199 4.5099 0.00000 200 4.5099 0.00000 201 4.7149 0.00000 202 4.7151 0.00000 203 4.8235 0.00000 204 4.8236 0.00000 205 4.9493 0.00000 206 4.9494 0.00000 207 5.0587 0.00000 208 5.0588 0.00000 209 5.1008 0.00000 210 5.1009 0.00000 211 5.3417 0.00000 212 5.3418 0.00000 213 5.4478 0.00000 214 5.4479 0.00000 215 5.6082 0.00000 216 5.6082 0.00000 217 5.7130 0.00000 218 5.7131 0.00000 219 5.7262 0.00000 220 5.7262 0.00000 221 5.8625 0.00000 222 5.8626 0.00000 223 5.9111 0.00000 224 5.9112 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3778 2.00000 2 -28.3763 2.00000 3 -26.4169 2.00000 4 -26.4165 2.00000 5 -25.6522 2.00000 6 -25.6301 2.00000 7 -25.4799 2.00000 8 -25.4738 2.00000 9 -25.1647 2.00000 10 -25.1427 2.00000 11 -25.0672 2.00000 12 -24.9916 2.00000 13 -24.6074 2.00000 14 -24.5958 2.00000 15 -24.3613 2.00000 16 -24.3602 2.00000 17 -24.2786 2.00000 18 -24.2731 2.00000 19 -24.0929 2.00000 20 -24.0671 2.00000 21 -23.9686 2.00000 22 -23.9209 2.00000 23 -23.3074 2.00000 24 -23.3035 2.00000 25 -23.1227 2.00000 26 -23.1130 2.00000 27 -22.1415 2.00000 28 -22.1411 2.00000 29 -21.8366 2.00000 30 -21.8263 2.00000 31 -21.5194 2.00000 32 -21.4821 2.00000 33 -21.1882 2.00000 34 -21.1298 2.00000 35 -20.2915 2.00000 36 -20.2608 2.00000 37 -20.2330 2.00000 38 -20.2296 2.00000 39 -20.0158 2.00000 40 -19.9704 2.00000 41 -14.6423 2.00000 42 -14.6149 2.00000 43 -14.2860 2.00000 44 -14.2736 2.00000 45 -13.6334 2.00000 46 -13.5176 2.00000 47 -13.3424 2.00000 48 -13.3303 2.00000 49 -13.0870 2.00000 50 -13.0805 2.00000 51 -12.9394 2.00000 52 -12.8858 2.00000 53 -12.6280 2.00000 54 -12.4564 2.00000 55 -11.7743 2.00000 56 -11.6541 2.00000 57 -11.5703 2.00000 58 -11.5462 2.00000 59 -11.3528 2.00000 60 -11.2512 2.00000 61 -11.1916 2.00000 62 -11.0601 2.00000 63 -10.9930 2.00000 64 -10.9482 2.00000 65 -10.7871 2.00000 66 -10.7418 2.00000 67 -10.7385 2.00000 68 -10.6575 2.00000 69 -10.5390 2.00000 70 -10.4888 2.00000 71 -10.1469 2.00000 72 -10.0892 2.00000 73 -10.0096 2.00000 74 -9.9904 2.00000 75 -9.9584 2.00000 76 -9.9209 2.00000 77 -9.8861 2.00000 78 -9.8094 2.00000 79 -9.7046 2.00000 80 -9.6314 2.00000 81 -9.6235 2.00000 82 -9.5670 2.00000 83 -9.4540 2.00000 84 -9.4177 2.00000 85 -9.0241 2.00000 86 -8.9903 2.00000 87 -8.6944 2.00000 88 -8.5919 2.00000 89 -8.4917 2.00000 90 -8.4897 2.00000 91 -8.4303 2.00000 92 -8.3433 2.00000 93 -8.2329 2.00000 94 -8.1870 2.00000 95 -8.1412 2.00000 96 -8.0444 2.00000 97 -8.0262 2.00000 98 -8.0027 2.00000 99 -7.9912 2.00000 100 -7.9873 2.00000 101 -7.8868 2.00000 102 -7.8545 2.00000 103 -7.7695 2.00000 104 -7.7418 2.00000 105 -7.7227 2.00000 106 -7.6839 2.00000 107 -7.6229 2.00000 108 -7.5664 2.00000 109 -7.5436 2.00000 110 -7.5174 2.00000 111 -7.4974 2.00000 112 -7.4606 2.00000 113 -7.4141 2.00000 114 -7.3372 2.00000 115 -7.1127 2.00000 116 -7.0075 2.00000 117 -6.8849 2.00000 118 -6.7495 2.00000 119 -6.6996 2.00000 120 -6.6929 2.00000 121 -6.6191 2.00000 122 -6.5435 2.00000 123 -6.4258 2.00000 124 -6.2581 2.00000 125 -6.2236 2.00000 126 -6.2147 2.00000 127 -6.1752 2.00000 128 -6.1317 2.00000 129 -6.0073 2.00000 130 -6.0006 2.00000 131 -5.9626 2.00000 132 -5.9452 2.00000 133 -5.4232 2.00000 134 -5.3051 2.00000 135 -5.2379 2.00000 136 -5.1862 2.00000 137 -4.9531 2.00000 138 -4.9500 2.00000 139 -4.8344 2.00000 140 -4.7944 2.00000 141 -4.5041 2.00000 142 -4.4165 2.00000 143 -4.3316 2.00000 144 -4.2687 2.00000 145 -4.1987 2.00000 146 -4.1701 2.00000 147 -3.8919 2.00000 148 -3.8749 2.00000 149 -3.7491 2.00000 150 -3.6847 2.00000 151 -3.6609 2.00000 152 -3.6398 2.00000 153 -3.4044 2.00000 154 -3.3760 2.00000 155 -2.4116 2.00000 156 -2.3553 2.00000 157 -2.1557 2.00000 158 -2.0945 2.00000 159 -1.8716 1.98017 160 -1.8628 1.96263 161 -1.1167 0.00000 162 -1.0335 0.00000 163 -0.0762 0.00000 164 0.0622 0.00000 165 0.7822 0.00000 166 0.9907 0.00000 167 1.3956 0.00000 168 1.5659 0.00000 169 1.8300 0.00000 170 1.8886 0.00000 171 2.0336 0.00000 172 2.0763 0.00000 173 2.5100 0.00000 174 2.5277 0.00000 175 2.5992 0.00000 176 2.7424 0.00000 177 2.8043 0.00000 178 2.8171 0.00000 179 2.9975 0.00000 180 3.0428 0.00000 181 3.1769 0.00000 182 3.2017 0.00000 183 3.2549 0.00000 184 3.3036 0.00000 185 3.3549 0.00000 186 3.3606 0.00000 187 3.5991 0.00000 188 3.6060 0.00000 189 3.6924 0.00000 190 3.7165 0.00000 191 3.8210 0.00000 192 3.8281 0.00000 193 4.0943 0.00000 194 4.1726 0.00000 195 4.2932 0.00000 196 4.3134 0.00000 197 4.4156 0.00000 198 4.4733 0.00000 199 4.5645 0.00000 200 4.6152 0.00000 201 4.7113 0.00000 202 4.8342 0.00000 203 4.8514 0.00000 204 4.9488 0.00000 205 4.9707 0.00000 206 4.9742 0.00000 207 5.0250 0.00000 208 5.1639 0.00000 209 5.2451 0.00000 210 5.3110 0.00000 211 5.4091 0.00000 212 5.4132 0.00000 213 5.4818 0.00000 214 5.5145 0.00000 215 5.5737 0.00000 216 5.6263 0.00000 217 5.6836 0.00000 218 5.6916 0.00000 219 5.7704 0.00000 220 5.8310 0.00000 221 5.8500 0.00000 222 5.9015 0.00000 223 5.9794 0.00000 224 5.9845 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.683 30.959 -0.003 0.011 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.915 -0.000 -0.001 10.349 -0.000 -0.001 0.002 0.011 -0.000 6.916 0.001 -0.000 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.006 10.349 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.350 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.000 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.008 -0.041 0.020 -0.002 0.005 -0.003 0.007 0.015 -0.010 -0.018 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.000 -0.001 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.007 0.020 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.009 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.015 -0.001 -0.004 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.000 0.003 0.009 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.018 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.007 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.27499 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78912.26395 79151.24180-85707.12504 -337.71107 481.06234 167.93511 Hartree 83689.74799 83967.20227-78025.78099 -142.78889 227.31881 124.71212 E(xc) -1470.20899 -1470.20969 -1473.36940 -0.92663 1.35972 0.30914 Local ************************159375.38727 434.56900 -649.47718 -292.06752 n-local -843.84946 -836.75403 -854.50368 -2.81820 1.59981 0.78624 augment 206.36552 210.05862 219.52815 2.96142 -3.90109 0.09174 Kinetic 6057.71268 6096.36718 6256.30419 46.60823 -57.86738 -1.87277 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72752 -6.67686 -5.85572 0.03900 0.11145 -0.04089 ------------------------------------------------------------------------------------- Total 3.23261 -2.18819 -2.67656 -0.06714 0.20649 -0.14684 in kB 2.79040 -1.88885 -2.31041 -0.05795 0.17824 -0.12675 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.304E+01 0.330E+00 0.147E+03 -.232E+01 -.225E-01 -.148E+03 -.709E+00 -.331E+00 0.140E+01 -.745E-04 0.984E-03 -.811E-03 0.304E+01 0.332E+00 0.147E+03 -.232E+01 -.225E-01 -.148E+03 -.709E+00 -.331E+00 0.140E+01 0.330E-03 -.983E-03 -.860E-03 0.114E+01 -.206E+01 -.277E+03 -.147E+01 0.149E+01 0.276E+03 0.321E+00 0.591E+00 0.116E+01 -.158E-04 0.101E-03 -.102E-02 0.114E+01 -.206E+01 -.277E+03 -.147E+01 0.149E+01 0.276E+03 0.321E+00 0.591E+00 0.116E+01 -.131E-04 0.603E-04 -.103E-02 -.784E+01 -.951E+01 -.291E+03 0.636E+01 0.111E+02 0.285E+03 0.154E+01 -.162E+01 0.553E+01 0.415E-03 0.225E-03 -.808E-03 0.529E+01 0.407E+01 0.994E+03 -.680E+01 -.670E+01 -.100E+04 0.150E+01 0.256E+01 0.621E+01 0.113E-02 -.709E-03 -.829E-02 -.784E+01 -.951E+01 -.291E+03 0.636E+01 0.111E+02 0.285E+03 0.154E+01 -.162E+01 0.553E+01 0.359E-03 -.112E-03 -.115E-02 0.529E+01 0.407E+01 0.994E+03 -.680E+01 -.670E+01 -.100E+04 0.150E+01 0.256E+01 0.621E+01 0.243E-03 0.385E-03 0.593E-02 -.184E+03 0.104E+03 -.189E+03 0.219E+03 -.125E+03 0.179E+03 -.350E+02 0.208E+02 0.970E+01 0.168E-03 0.139E-02 -.130E-02 0.212E+03 -.154E+03 0.112E+04 -.245E+03 0.181E+03 -.114E+04 0.329E+02 -.276E+02 0.166E+02 -.375E-02 0.312E-02 -.153E-02 -.184E+03 0.104E+03 -.189E+03 0.219E+03 -.125E+03 0.179E+03 -.350E+02 0.208E+02 0.970E+01 0.135E-03 0.151E-02 -.818E-03 0.212E+03 -.154E+03 0.112E+04 -.245E+03 0.181E+03 -.114E+04 0.329E+02 -.276E+02 0.166E+02 0.424E-02 -.906E-02 -.208E-02 -.315E+02 -.968E+02 -.842E+03 0.353E+02 0.109E+03 0.873E+03 -.382E+01 -.122E+02 -.316E+02 0.166E-02 0.693E-03 0.382E-03 -.908E+01 0.229E+03 0.126E+04 0.108E+02 -.270E+03 -.130E+04 -.174E+01 0.411E+02 0.344E+02 0.144E-02 0.645E-02 0.505E-02 -.315E+02 -.968E+02 -.842E+03 0.353E+02 0.109E+03 0.873E+03 -.382E+01 -.122E+02 -.316E+02 0.165E-02 0.505E-03 0.311E-03 -.908E+01 0.229E+03 0.126E+04 0.108E+02 -.270E+03 -.130E+04 -.174E+01 0.411E+02 0.344E+02 0.183E-02 -.666E-02 0.160E-02 0.897E+01 -.189E+03 0.644E+02 -.115E+02 0.227E+03 -.979E+02 0.253E+01 -.380E+02 0.335E+02 0.718E-03 0.346E-02 0.915E-03 0.584E+02 0.102E+03 0.488E+03 -.635E+02 -.116E+03 -.458E+03 0.517E+01 0.133E+02 -.295E+02 0.191E-02 0.366E-02 -.767E-02 0.897E+01 -.189E+03 0.644E+02 -.115E+02 0.227E+03 -.979E+02 0.253E+01 -.380E+02 0.335E+02 0.571E-03 0.254E-02 0.856E-03 0.584E+02 0.102E+03 0.488E+03 -.635E+02 -.116E+03 -.458E+03 0.517E+01 0.133E+02 -.295E+02 -.544E-03 -.310E-02 0.710E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.549E+01 0.191E-02 0.820E-03 0.310E-03 -.238E+03 -.993E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.730E+01 -.881E-02 -.701E-02 -.317E-02 0.173E+03 0.148E+03 -.260E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.549E+01 0.184E-02 0.757E-03 -.216E-03 -.238E+03 -.993E+02 0.104E+04 0.273E+03 0.118E+03 -.105E+04 -.347E+02 -.190E+02 0.730E+01 -.199E-03 0.132E-02 -.248E-03 -.132E+02 -.231E+02 0.218E+03 0.332E+01 0.242E+02 -.256E+03 0.990E+01 -.112E+01 0.383E+02 -.118E-02 -.218E-02 -.732E-03 0.185E+02 0.359E+02 0.590E+03 -.102E+02 -.467E+02 -.563E+03 -.837E+01 0.108E+02 -.265E+02 -.226E-02 0.339E-02 -.471E-02 -.132E+02 -.231E+02 0.218E+03 0.332E+01 0.242E+02 -.256E+03 0.990E+01 -.112E+01 0.383E+02 -.159E-02 -.409E-02 0.332E-03 0.185E+02 0.359E+02 0.590E+03 -.102E+02 -.467E+02 -.563E+03 -.837E+01 0.108E+02 -.265E+02 0.294E-02 -.687E-02 -.615E-02 -.361E+02 0.307E+02 0.748E+02 0.736E+02 -.382E+02 -.559E+02 -.376E+02 0.747E+01 -.189E+02 -.482E-02 0.443E-02 -.346E-02 0.511E+02 -.566E+02 0.763E+03 -.757E+02 0.661E+02 -.754E+03 0.246E+02 -.952E+01 -.871E+01 -.295E-02 -.112E-01 0.173E-03 -.361E+02 0.307E+02 0.748E+02 0.736E+02 -.382E+02 -.559E+02 -.376E+02 0.747E+01 -.189E+02 -.534E-02 0.646E-02 -.437E-02 0.511E+02 -.566E+02 0.763E+03 -.757E+02 0.661E+02 -.754E+03 0.246E+02 -.952E+01 -.871E+01 0.120E-02 0.240E-02 -.637E-03 0.524E+02 -.280E+02 0.179E+03 -.736E+02 0.407E+02 -.150E+03 0.211E+02 -.127E+02 -.291E+02 0.593E-03 -.230E-02 0.109E-02 -.577E+02 -.831E+01 0.510E+03 0.431E+02 -.608E+01 -.484E+03 0.146E+02 0.144E+02 -.254E+02 -.167E-02 0.208E-03 -.733E-02 0.524E+02 -.280E+02 0.179E+03 -.736E+02 0.407E+02 -.150E+03 0.211E+02 -.127E+02 -.291E+02 0.700E-03 -.393E-02 -.383E-02 -.577E+02 -.831E+01 0.510E+03 0.431E+02 -.608E+01 -.484E+03 0.146E+02 0.144E+02 -.254E+02 0.192E-02 -.164E-03 -.152E-02 0.822E+01 0.425E+00 -.747E+03 -.258E+02 0.354E+00 0.774E+03 0.176E+02 -.772E+00 -.269E+02 0.365E-02 -.692E-03 -.200E-02 0.172E+02 0.570E+01 -.108E+04 -.347E+02 0.130E+02 0.111E+04 0.174E+02 -.187E+02 -.277E+02 -.652E-03 -.211E-02 -.275E-02 0.822E+01 0.425E+00 -.747E+03 -.258E+02 0.354E+00 0.774E+03 0.176E+02 -.772E+00 -.269E+02 0.363E-02 -.835E-03 -.191E-02 0.172E+02 0.570E+01 -.108E+04 -.347E+02 0.130E+02 0.111E+04 0.174E+02 -.187E+02 -.277E+02 -.655E-03 -.215E-02 -.282E-02 0.316E+01 0.113E+01 -.801E+03 0.114E+02 0.125E+01 0.828E+03 -.146E+02 -.237E+01 -.272E+02 0.238E-02 0.175E-02 -.201E-02 -.318E+02 0.179E+02 -.106E+04 0.673E+02 -.987E+01 0.108E+04 -.355E+02 -.806E+01 -.138E+02 -.277E-02 0.374E-02 -.282E-02 0.316E+01 0.113E+01 -.801E+03 0.114E+02 0.125E+01 0.828E+03 -.146E+02 -.237E+01 -.272E+02 0.237E-02 0.189E-02 -.210E-02 -.318E+02 0.179E+02 -.106E+04 0.673E+02 -.987E+01 0.108E+04 -.355E+02 -.806E+01 -.138E+02 -.278E-02 0.377E-02 -.276E-02 -.235E+02 -.438E+02 -.109E+04 0.441E+02 0.547E+02 0.106E+04 -.206E+02 -.110E+02 0.353E+02 0.216E-02 -.157E-02 -.546E-02 0.530E+01 -.892E+01 -.416E+03 -.401E+01 0.206E+02 0.442E+03 -.130E+01 -.117E+02 -.258E+02 0.966E-04 0.419E-03 -.999E-03 -.235E+02 -.438E+02 -.109E+04 0.441E+02 0.547E+02 0.106E+04 -.206E+02 -.110E+02 0.353E+02 0.216E-02 -.153E-02 -.547E-02 0.530E+01 -.892E+01 -.416E+03 -.401E+01 0.206E+02 0.442E+03 -.130E+01 -.117E+02 -.258E+02 0.654E-04 0.670E-03 -.682E-03 0.135E+02 -.438E+02 -.315E+02 -.157E+02 0.493E+02 0.373E+02 0.224E+01 -.548E+01 -.579E+01 -.243E-04 0.605E-04 -.170E-03 0.235E+01 0.157E+02 0.175E+03 -.530E+00 -.188E+02 -.180E+03 -.179E+01 0.308E+01 0.491E+01 -.889E-03 0.125E-02 0.179E-03 0.135E+02 -.438E+02 -.315E+02 -.157E+02 0.493E+02 0.373E+02 0.224E+01 -.548E+01 -.579E+01 -.498E-04 -.621E-04 0.106E-04 0.235E+01 0.157E+02 0.175E+03 -.530E+00 -.188E+02 -.180E+03 -.179E+01 0.308E+01 0.491E+01 0.112E-02 -.146E-02 -.120E-02 -.457E+02 0.346E+02 -.116E+01 0.514E+02 -.395E+02 0.436E+01 -.570E+01 0.497E+01 -.319E+01 0.895E-04 0.558E-04 -.245E-03 0.393E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.184E+01 -.569E-03 0.134E-02 -.118E-02 -.457E+02 0.346E+02 -.116E+01 0.514E+02 -.395E+02 0.436E+01 -.570E+01 0.497E+01 -.319E+01 0.134E-04 -.250E-03 -.168E-03 0.393E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.515E+01 -.500E+01 0.184E+01 0.616E-04 -.697E-03 0.250E-04 0.516E+02 0.533E+02 0.507E+02 -.573E+02 -.589E+02 -.533E+02 0.568E+01 0.555E+01 0.255E+01 -.394E-03 -.142E-03 -.352E-03 -.365E+02 -.225E+02 0.114E+03 0.428E+02 0.262E+02 -.114E+03 -.628E+01 -.367E+01 -.573E+00 -.239E-03 -.861E-03 0.296E-03 0.516E+02 0.533E+02 0.507E+02 -.573E+02 -.589E+02 -.533E+02 0.568E+01 0.555E+01 0.255E+01 -.473E-03 0.289E-03 -.420E-03 -.365E+02 -.225E+02 0.114E+03 0.428E+02 0.262E+02 -.114E+03 -.628E+01 -.367E+01 -.573E+00 0.927E-03 0.101E-02 -.868E-03 0.333E+02 -.594E+02 0.234E+02 -.368E+02 0.667E+02 -.242E+02 0.345E+01 -.729E+01 0.779E+00 -.131E-03 -.598E-04 -.213E-03 -.103E+02 0.250E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.744E+00 0.573E+01 0.454E+01 -.664E-03 -.204E-02 -.342E-03 0.333E+02 -.594E+02 0.234E+02 -.368E+02 0.667E+02 -.242E+02 0.345E+01 -.729E+01 0.779E+00 -.203E-03 0.180E-03 -.588E-03 -.103E+02 0.250E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.744E+00 0.573E+01 0.454E+01 0.465E-03 0.162E-02 -.971E-04 -.680E+02 -.128E+02 0.675E+02 0.755E+02 0.133E+02 -.699E+02 -.750E+01 -.504E+00 0.246E+01 -.233E-04 0.629E-05 0.171E-03 -.163E+01 -.232E+01 0.159E+03 -.142E+01 0.282E+01 -.164E+03 0.306E+01 -.476E+00 0.461E+01 -.107E-02 -.301E-04 -.155E-02 -.680E+02 -.128E+02 0.675E+02 0.755E+02 0.133E+02 -.699E+02 -.750E+01 -.504E+00 0.246E+01 -.217E-03 -.393E-03 -.787E-03 -.163E+01 -.232E+01 0.159E+03 -.142E+01 0.282E+01 -.164E+03 0.306E+01 -.476E+00 0.461E+01 0.775E-03 -.495E-04 0.606E-03 0.299E+02 0.298E+02 0.828E+02 -.322E+02 -.340E+02 -.868E+02 0.227E+01 0.413E+01 0.394E+01 0.564E-04 -.263E-03 0.282E-03 -.609E+02 -.369E+02 0.110E+03 0.677E+02 0.411E+02 -.111E+03 -.680E+01 -.415E+01 0.138E+01 -.332E-04 -.155E-03 -.783E-03 0.299E+02 0.298E+02 0.829E+02 -.322E+02 -.340E+02 -.868E+02 0.227E+01 0.413E+01 0.394E+01 0.207E-03 -.221E-03 -.114E-02 -.609E+02 -.369E+02 0.110E+03 0.677E+02 0.411E+02 -.111E+03 -.680E+01 -.415E+01 0.138E+01 0.825E-04 0.237E-03 -.136E-03 0.432E+01 -.175E+02 -.445E+02 -.560E+01 0.216E+02 0.392E+02 0.127E+01 -.405E+01 0.529E+01 0.214E-04 0.430E-04 -.458E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.616E+00 0.749E+01 0.200E+01 0.704E-04 0.434E-04 -.500E-03 0.432E+01 -.175E+02 -.445E+02 -.560E+01 0.216E+02 0.392E+02 0.127E+01 -.405E+01 0.529E+01 0.183E-04 0.176E-04 -.420E-03 0.154E+02 0.664E+02 -.153E+03 -.160E+02 -.739E+02 0.151E+03 0.616E+00 0.749E+01 0.200E+01 0.694E-04 0.451E-04 -.516E-03 -.497E+02 0.136E+02 -.992E+02 0.558E+02 -.174E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 0.557E-04 -.461E-05 -.345E-03 -.479E+02 -.165E+02 -.141E+03 0.538E+02 0.187E+02 0.138E+03 -.585E+01 -.220E+01 0.361E+01 0.145E-04 -.297E-04 -.551E-03 -.497E+02 0.136E+02 -.992E+02 0.558E+02 -.174E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 0.524E-04 -.372E-04 -.335E-03 -.479E+02 -.165E+02 -.141E+03 0.538E+02 0.187E+02 0.138E+03 -.585E+01 -.220E+01 0.361E+01 0.121E-04 -.405E-04 -.564E-03 0.417E+02 0.181E+02 -.110E+03 -.472E+02 -.221E+02 0.108E+03 0.554E+01 0.395E+01 0.148E+01 -.135E-04 -.168E-04 -.345E-03 0.726E+02 -.295E+02 -.198E+03 -.801E+02 0.327E+02 0.199E+03 0.755E+01 -.318E+01 -.146E+01 0.142E-03 0.686E-04 -.637E-03 0.417E+02 0.181E+02 -.110E+03 -.472E+02 -.221E+02 0.108E+03 0.554E+01 0.395E+01 0.148E+01 -.153E-04 0.126E-04 -.353E-03 0.726E+02 -.295E+02 -.198E+03 -.801E+02 0.327E+02 0.199E+03 0.755E+01 -.318E+01 -.146E+01 0.143E-03 0.734E-04 -.629E-03 -.348E+01 -.163E+02 -.504E+02 0.453E+01 0.203E+02 0.450E+02 -.107E+01 -.400E+01 0.535E+01 0.694E-04 -.119E-03 -.917E-05 0.182E+01 0.518E+02 -.133E+03 -.315E+01 -.580E+02 0.129E+03 0.130E+01 0.617E+01 0.372E+01 -.121E-03 -.610E-04 -.679E-03 -.348E+01 -.163E+02 -.504E+02 0.453E+01 0.203E+02 0.450E+02 -.107E+01 -.400E+01 0.535E+01 0.646E-04 -.922E-04 -.473E-04 0.182E+01 0.518E+02 -.133E+03 -.315E+01 -.580E+02 0.129E+03 0.130E+01 0.617E+01 0.372E+01 -.122E-03 -.619E-04 -.662E-03 0.669E+02 -.426E+02 -.218E+03 -.736E+02 0.467E+02 0.221E+03 0.667E+01 -.410E+01 -.315E+01 -.105E-03 0.371E-04 -.528E-03 0.381E+02 0.515E+01 -.560E+01 -.448E+02 -.621E+01 0.135E+01 0.664E+01 0.103E+01 0.421E+01 -.875E-04 -.125E-04 -.258E-03 0.669E+02 -.426E+02 -.218E+03 -.736E+02 0.467E+02 0.221E+03 0.667E+01 -.410E+01 -.315E+01 -.106E-03 0.403E-04 -.530E-03 0.381E+02 0.515E+01 -.560E+01 -.448E+02 -.621E+01 0.135E+01 0.664E+01 0.103E+01 0.421E+01 -.997E-04 0.403E-04 -.186E-03 -.281E+02 0.523E+02 -.241E+03 0.309E+02 -.580E+02 0.246E+03 -.278E+01 0.573E+01 -.545E+01 0.201E-03 -.656E-04 -.603E-03 -.319E+02 0.218E+02 -.846E+01 0.383E+02 -.244E+02 0.453E+01 -.627E+01 0.264E+01 0.388E+01 0.195E-04 0.518E-04 -.153E-03 -.281E+02 0.523E+02 -.241E+03 0.309E+02 -.580E+02 0.246E+03 -.278E+01 0.573E+01 -.545E+01 0.201E-03 -.687E-04 -.603E-03 -.319E+02 0.218E+02 -.846E+01 0.383E+02 -.244E+02 0.453E+01 -.627E+01 0.264E+01 0.388E+01 0.198E-04 0.934E-05 -.241E-03 ----------------------------------------------------------------------------------------------- 0.217E+02 0.519E+02 0.115E+03 0.298E-12 0.220E-12 -.396E-11 -.217E+02 -.519E+02 -.115E+03 0.367E-02 -.109E-01 -.903E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18001 -0.09909 15.12586 0.017162 -0.017103 -0.017409 3.42523 4.85120 15.12586 0.017162 -0.017103 -0.017409 6.95137 9.11821 21.19120 -0.008233 0.014452 -0.012623 3.34614 4.16791 21.19120 -0.008233 0.014452 -0.012623 3.18635 8.17284 18.93318 0.067185 -0.048166 -0.001415 3.82475 1.58106 12.61421 0.001207 -0.069017 0.015911 6.79159 3.22254 18.93318 0.067185 -0.048166 -0.001415 0.21951 6.53136 12.61421 0.001207 -0.069017 0.015911 0.83462 2.43036 18.73284 -0.032717 0.014322 0.013382 6.35090 7.50273 12.34658 -0.011022 -0.000091 -0.013393 4.43985 7.38066 18.73284 -0.032717 0.014322 0.013382 2.74567 2.55243 12.34658 -0.011022 -0.000091 -0.013393 3.27506 8.79719 20.35802 -0.001758 -0.008429 -0.001875 3.87239 0.45508 11.71358 0.000800 0.050489 0.026501 6.88029 3.84690 20.35802 -0.001758 -0.008429 -0.001875 0.26716 5.40538 11.71358 0.000800 0.050489 0.026501 3.05152 9.24683 17.97785 0.012793 0.026333 -0.014647 3.59469 1.01951 14.07238 0.004245 0.001441 -0.034386 6.65676 4.29654 17.97785 0.012793 0.026333 -0.014647 -0.01055 5.96981 14.07238 0.004245 0.001441 -0.034386 2.03705 7.23472 18.94581 -0.004969 -0.022235 -0.012412 5.14579 2.31730 12.69637 -0.000567 0.004939 -0.014150 5.64229 2.28443 18.94581 -0.004969 -0.022235 -0.012412 1.54055 7.26760 12.69637 -0.000567 0.004939 -0.014150 1.22811 0.71948 16.46115 -0.012539 -0.032555 -0.009704 5.39195 8.86504 14.26722 -0.020878 0.007459 0.052666 4.83334 5.66977 16.46115 -0.012539 -0.032555 -0.009704 1.78671 3.91475 14.26722 -0.020878 0.007459 0.052666 1.97060 5.10242 16.73948 -0.008631 0.013648 0.026144 4.86376 4.69722 13.78398 -0.041011 -0.022598 0.013206 5.57583 0.15212 16.73948 -0.008631 0.013648 0.026144 1.25853 9.64751 13.78398 -0.041011 -0.022598 0.013206 0.52075 7.78329 15.85688 0.032209 0.020244 0.010424 6.63229 1.92959 14.69751 0.032750 -0.015647 0.034164 4.12599 2.83299 15.85688 0.032209 0.020244 0.010424 3.02706 6.87988 14.69751 0.032750 -0.015647 0.034164 1.22531 0.63663 20.58984 0.002833 -0.011361 0.015547 1.31008 7.91746 21.92747 -0.023888 0.031256 0.025092 4.83055 5.58693 20.58984 0.002833 -0.011361 0.015547 4.91531 2.96717 21.92747 -0.023888 0.031256 0.025092 1.74461 5.42204 20.77643 -0.023469 0.001004 -0.004272 1.97745 2.79245 22.07198 -0.000346 0.005102 0.028412 5.34984 0.47175 20.77643 -0.023469 0.001004 -0.004272 5.58268 7.74275 22.07198 -0.000346 0.005102 0.028412 3.46045 5.08049 23.14143 0.033242 -0.059659 -0.009842 3.26021 3.25073 19.42246 -0.015385 0.040307 0.064721 7.06569 0.13020 23.14143 0.033242 -0.059659 -0.009842 6.86544 8.20102 19.42246 -0.015385 0.040307 0.064721 0.97464 1.35044 17.15989 -0.023591 0.015073 -0.018840 5.70220 8.34504 13.42931 0.030282 -0.011578 -0.029740 4.57988 6.30073 17.15989 -0.023591 0.015073 -0.018840 2.09696 3.39475 13.42931 0.030282 -0.011578 -0.029740 1.90155 0.13525 16.86422 -0.015706 0.026244 -0.011622 4.70339 9.54243 14.00755 0.006699 0.008052 -0.011789 5.50678 5.08554 16.86422 -0.015706 0.026244 -0.011622 1.09816 4.59214 14.00755 0.006699 0.008052 -0.011789 1.29185 4.46867 16.43798 -0.029736 0.013588 -0.006791 5.73162 5.18791 13.85682 0.014295 0.003953 -0.008460 4.89708 9.41896 16.43798 -0.029736 0.013588 -0.006791 2.12638 0.23762 13.85682 0.014295 0.003953 -0.008460 1.53365 5.97749 16.63515 0.005556 -0.007698 0.002716 4.98032 3.91001 13.17723 0.009877 0.028439 0.009832 5.13889 1.02720 16.63515 0.005556 -0.007698 0.002716 1.37508 8.86031 13.17723 0.009877 0.028439 0.009832 1.45692 7.84210 15.54546 -0.028368 -0.008015 -0.004656 6.05613 2.03391 13.82987 -0.009357 0.008233 -0.036748 5.06216 2.89181 15.54546 -0.028368 -0.008015 -0.004656 2.45089 6.98420 13.82987 -0.009357 0.008233 -0.036748 0.16531 7.08811 15.17694 0.000166 -0.015070 0.004157 0.24607 2.43463 14.51993 0.017847 0.000091 -0.007573 3.77055 2.13781 15.17694 0.000166 -0.015070 0.004157 3.85131 7.38493 14.51993 0.017847 0.000091 -0.007573 1.04394 1.24110 19.79357 -0.020799 -0.036599 -0.019666 1.23891 6.96614 21.66044 -0.001983 -0.025674 -0.004147 4.64918 6.19139 19.79357 -0.020799 -0.036599 -0.019666 4.84414 2.01585 21.66044 -0.001983 -0.025674 -0.004147 2.05377 0.12269 20.36833 -0.017130 -0.026295 0.004168 2.12015 8.21231 21.41231 0.040524 -0.000721 0.000993 5.65900 5.07299 20.36833 -0.017130 -0.026295 0.004168 5.72538 3.26202 21.41231 0.040524 -0.000721 0.000993 0.94325 4.85045 20.54855 0.011900 0.023634 0.012042 1.08944 3.15782 22.23547 0.035956 0.014110 -0.061796 4.54848 -0.09985 20.54855 0.011900 0.023634 0.012042 4.69468 8.10812 22.23547 0.035956 0.014110 -0.061796 1.89773 6.02490 19.97172 0.000025 -0.002449 0.016422 1.78076 1.95529 21.55572 -0.009764 -0.002163 0.028296 5.50297 1.07461 19.97172 0.000025 -0.002449 0.016422 5.38600 6.90558 21.55572 -0.009764 -0.002163 0.028296 2.69023 5.53275 23.52411 -0.032110 0.031879 0.019755 2.43861 3.11520 18.89411 -0.016266 -0.011406 -0.013138 6.29546 0.58246 23.52411 -0.032110 0.031879 0.019755 6.04385 8.06549 18.89411 -0.016266 -0.011406 -0.013138 0.15315 -0.52960 23.79421 -0.010346 0.032391 -0.022687 0.44191 7.86440 18.92794 0.043010 0.017848 -0.020769 3.75839 4.42070 23.79421 -0.010346 0.032391 -0.022687 4.04715 2.91410 18.92794 0.043010 0.017848 -0.020769 ----------------------------------------------------------------------------------- total drift: -0.000528 -0.003833 0.002782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6268342681 eV energy without entropy= -504.6179494523 energy(sigma->0) = -504.62239186 d Force = 0.1113574E-02[ 0.102E-02, 0.121E-02] d Energy = 0.1123334E-02-0.976E-05 d Force = 0.2910097E+01[ 0.292E+01, 0.290E+01] d Ewald = 0.2910099E+01-0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001123 1 .order -0.001114 -0.001205 -0.001022 (g-gl).g = 0.104E-01 g.g = 0.103E-01 gl.gl = 0.562E-02 g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho = 0.134E-03 gamma = 1.84608 trial = 0.11374 opt step = 0.45496 (harmonic = 0.74873) maximal distance =0.00806675 next E = -504.629677 (d E = -0.00397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6536100E-02 (-0.4023412E+00) number of electron 319.9999997 magnetization augmentation part 24.2885647 magnetization free energy = -0.499345304182E+03 energy without entropy= -0.499337603333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7802209E-02 (-0.8462139E-02) number of electron 319.9999997 magnetization augmentation part 24.2814639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.499353106391E+03 energy without entropy= -0.499342442099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5914197E-04 (-0.2269817E-03) number of electron 319.9999997 magnetization augmentation part 24.2970195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 1.0648 0.5856 free energy = -0.499353165533E+03 energy without entropy= -0.499348576743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5245195E-03 (-0.1259364E-03) number of electron 319.9999997 magnetization augmentation part 24.2816959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.0156 0.9513 0.3410 free energy = -0.499352641014E+03 energy without entropy= -0.499341876710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1511559E-03 (-0.6799318E-04) number of electron 319.9999997 magnetization augmentation part 24.2895681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 2.2482 0.9970 0.9970 0.3334 free energy = -0.499352489858E+03 energy without entropy= -0.499344563588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1917590E-05 (-0.2112885E-04) number of electron 319.9999997 magnetization augmentation part 24.2875081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 2.3134 1.0698 1.0698 0.3309 0.6180 free energy = -0.499352491775E+03 energy without entropy= -0.499343762448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2448651E-05 (-0.9358843E-05) number of electron 319.9999997 magnetization augmentation part 24.2875081 magnetization free energy = -0.499352489327E+03 energy without entropy= -0.499343899363E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5580 2 -41.5580 3 -44.6040 4 -44.6040 5 -99.9402 6 -95.9623 7 -99.9402 8 -95.9630 9 -79.7327 10 -75.6305 11 -79.7327 12 -75.6287 13 -79.9602 14 -75.2552 15 -79.9602 16 -75.2577 17 -79.2673 18 -76.1030 19 -79.2673 20 -76.1031 21 -79.6214 22 -75.8984 23 -79.6214 24 -75.9000 25 -78.3828 26 -77.0323 27 -78.3828 28 -77.0322 29 -78.5493 30 -76.5374 31 -78.5493 32 -76.5375 33 -77.4917 34 -77.3119 35 -77.4917 36 -77.3120 37 -80.6622 38 -80.6625 39 -80.6622 40 -80.6625 41 -80.5432 42 -80.8252 43 -80.5432 44 -80.8252 45 -81.7316 46 -79.8626 47 -81.7316 48 -79.8626 49 -42.3155 50 -39.4782 51 -42.3155 52 -39.4779 53 -42.1338 54 -40.2852 55 -42.1338 56 -40.2853 57 -42.3766 58 -39.7689 59 -42.3766 60 -39.7689 61 -42.1353 62 -39.6834 63 -42.1353 64 -39.6837 65 -41.2484 66 -39.6311 67 -41.2484 68 -39.6314 69 -40.0436 70 -41.0541 71 -40.0436 72 -41.0542 73 -43.4886 74 -44.1822 75 -43.4886 76 -44.1822 77 -43.9452 78 -43.8914 79 -43.9452 80 -43.8914 81 -43.6274 82 -44.8847 83 -43.6274 84 -44.8847 85 -43.4140 86 -43.8953 87 -43.4140 88 -43.8953 89 -45.6159 90 -43.2426 91 -45.6159 92 -43.2426 93 -45.5022 94 -43.1512 95 -45.5022 96 -43.1512 E-fermi : -1.7873 XC(G=0): -4.3013 alpha+bet : -3.1374 Fermi energy: -1.7872692847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3908 2.00000 2 -28.3731 2.00000 3 -26.4287 2.00000 4 -26.4210 2.00000 5 -25.6767 2.00000 6 -25.6228 2.00000 7 -25.4572 2.00000 8 -25.4203 2.00000 9 -25.3087 2.00000 10 -25.1290 2.00000 11 -24.9896 2.00000 12 -24.9886 2.00000 13 -24.5415 2.00000 14 -24.5400 2.00000 15 -24.3706 2.00000 16 -24.3494 2.00000 17 -24.2304 2.00000 18 -24.2151 2.00000 19 -24.2032 2.00000 20 -24.1982 2.00000 21 -24.0254 2.00000 22 -23.9099 2.00000 23 -23.3085 2.00000 24 -23.2931 2.00000 25 -23.1203 2.00000 26 -23.1108 2.00000 27 -22.1371 2.00000 28 -22.1338 2.00000 29 -21.8048 2.00000 30 -21.8032 2.00000 31 -21.5647 2.00000 32 -21.4831 2.00000 33 -21.2041 2.00000 34 -21.1042 2.00000 35 -20.3064 2.00000 36 -20.2600 2.00000 37 -20.2333 2.00000 38 -20.1978 2.00000 39 -20.0312 2.00000 40 -19.9533 2.00000 41 -14.7159 2.00000 42 -14.3079 2.00000 43 -14.2765 2.00000 44 -14.2720 2.00000 45 -13.7389 2.00000 46 -13.6048 2.00000 47 -13.2764 2.00000 48 -13.2676 2.00000 49 -13.1425 2.00000 50 -12.9195 2.00000 51 -12.8708 2.00000 52 -12.7317 2.00000 53 -12.6618 2.00000 54 -12.5669 2.00000 55 -11.9620 2.00000 56 -11.7777 2.00000 57 -11.6006 2.00000 58 -11.4892 2.00000 59 -11.4764 2.00000 60 -11.3459 2.00000 61 -11.2746 2.00000 62 -11.1008 2.00000 63 -11.0226 2.00000 64 -11.0021 2.00000 65 -10.8060 2.00000 66 -10.8028 2.00000 67 -10.6396 2.00000 68 -10.6083 2.00000 69 -10.4759 2.00000 70 -10.4165 2.00000 71 -10.3032 2.00000 72 -10.1449 2.00000 73 -10.0296 2.00000 74 -10.0005 2.00000 75 -9.9573 2.00000 76 -9.9473 2.00000 77 -9.9226 2.00000 78 -9.7432 2.00000 79 -9.6682 2.00000 80 -9.6603 2.00000 81 -9.6449 2.00000 82 -9.5163 2.00000 83 -9.5142 2.00000 84 -9.3844 2.00000 85 -9.1422 2.00000 86 -8.7683 2.00000 87 -8.6664 2.00000 88 -8.5752 2.00000 89 -8.5160 2.00000 90 -8.4076 2.00000 91 -8.3805 2.00000 92 -8.3266 2.00000 93 -8.3164 2.00000 94 -8.2546 2.00000 95 -8.1208 2.00000 96 -8.1177 2.00000 97 -8.0319 2.00000 98 -8.0030 2.00000 99 -7.9424 2.00000 100 -7.8650 2.00000 101 -7.8471 2.00000 102 -7.7984 2.00000 103 -7.7945 2.00000 104 -7.7290 2.00000 105 -7.7180 2.00000 106 -7.7058 2.00000 107 -7.7044 2.00000 108 -7.6145 2.00000 109 -7.6099 2.00000 110 -7.5593 2.00000 111 -7.5375 2.00000 112 -7.4293 2.00000 113 -7.4200 2.00000 114 -7.2305 2.00000 115 -7.0641 2.00000 116 -6.9016 2.00000 117 -6.7775 2.00000 118 -6.7516 2.00000 119 -6.7049 2.00000 120 -6.6653 2.00000 121 -6.6474 2.00000 122 -6.6460 2.00000 123 -6.4555 2.00000 124 -6.4197 2.00000 125 -6.2516 2.00000 126 -6.1728 2.00000 127 -6.0662 2.00000 128 -6.0413 2.00000 129 -6.0013 2.00000 130 -5.9647 2.00000 131 -5.9216 2.00000 132 -5.8632 2.00000 133 -5.3706 2.00000 134 -5.2875 2.00000 135 -5.2695 2.00000 136 -5.2057 2.00000 137 -4.9931 2.00000 138 -4.9376 2.00000 139 -4.8384 2.00000 140 -4.7067 2.00000 141 -4.4990 2.00000 142 -4.4301 2.00000 143 -4.3622 2.00000 144 -4.2462 2.00000 145 -4.1994 2.00000 146 -4.1061 2.00000 147 -3.8866 2.00000 148 -3.8609 2.00000 149 -3.7336 2.00000 150 -3.7299 2.00000 151 -3.6317 2.00000 152 -3.6120 2.00000 153 -3.4522 2.00000 154 -3.3594 2.00000 155 -2.4140 2.00000 156 -2.3493 2.00000 157 -2.1843 2.00000 158 -2.0862 2.00000 159 -1.8764 1.98831 160 -1.8456 1.90080 161 -1.7561 0.37838 162 -0.5525 0.00000 163 -0.0554 0.00000 164 0.0408 0.00000 165 0.6428 0.00000 166 1.0391 0.00000 167 1.4716 0.00000 168 1.6319 0.00000 169 1.7836 0.00000 170 1.8841 0.00000 171 2.0124 0.00000 172 2.1590 0.00000 173 2.4551 0.00000 174 2.4558 0.00000 175 2.6775 0.00000 176 2.7110 0.00000 177 2.8164 0.00000 178 2.8992 0.00000 179 2.9219 0.00000 180 3.0410 0.00000 181 3.0472 0.00000 182 3.1455 0.00000 183 3.1854 0.00000 184 3.2276 0.00000 185 3.3117 0.00000 186 3.4542 0.00000 187 3.5220 0.00000 188 3.6321 0.00000 189 3.6964 0.00000 190 3.7842 0.00000 191 3.8455 0.00000 192 3.9816 0.00000 193 4.0131 0.00000 194 4.1458 0.00000 195 4.1484 0.00000 196 4.2299 0.00000 197 4.3294 0.00000 198 4.3382 0.00000 199 4.4910 0.00000 200 4.5359 0.00000 201 4.6771 0.00000 202 4.6896 0.00000 203 4.9279 0.00000 204 4.9504 0.00000 205 5.0312 0.00000 206 5.1432 0.00000 207 5.1551 0.00000 208 5.2322 0.00000 209 5.2698 0.00000 210 5.3535 0.00000 211 5.3752 0.00000 212 5.4516 0.00000 213 5.4779 0.00000 214 5.5929 0.00000 215 5.6431 0.00000 216 5.6651 0.00000 217 5.7130 0.00000 218 5.7183 0.00000 219 5.7841 0.00000 220 5.8733 0.00000 221 5.9344 0.00000 222 5.9360 0.00000 223 5.9874 0.00000 224 6.0302 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3841 2.00000 2 -28.3752 2.00000 3 -26.4266 2.00000 4 -26.4227 2.00000 5 -25.6643 2.00000 6 -25.6373 2.00000 7 -25.4516 2.00000 8 -25.4328 2.00000 9 -25.2650 2.00000 10 -25.1720 2.00000 11 -25.0044 2.00000 12 -25.0030 2.00000 13 -24.6008 2.00000 14 -24.5882 2.00000 15 -24.3645 2.00000 16 -24.3539 2.00000 17 -24.2791 2.00000 18 -24.2680 2.00000 19 -24.1005 2.00000 20 -24.0708 2.00000 21 -23.9882 2.00000 22 -23.9113 2.00000 23 -23.3074 2.00000 24 -23.2996 2.00000 25 -23.1168 2.00000 26 -23.1119 2.00000 27 -22.1334 2.00000 28 -22.1314 2.00000 29 -21.8311 2.00000 30 -21.8298 2.00000 31 -21.5233 2.00000 32 -21.4817 2.00000 33 -21.1741 2.00000 34 -21.1268 2.00000 35 -20.2883 2.00000 36 -20.2613 2.00000 37 -20.2397 2.00000 38 -20.2257 2.00000 39 -20.0051 2.00000 40 -19.9664 2.00000 41 -14.7025 2.00000 42 -14.5212 2.00000 43 -14.2894 2.00000 44 -14.2809 2.00000 45 -13.7355 2.00000 46 -13.6547 2.00000 47 -13.2876 2.00000 48 -13.2173 2.00000 49 -13.0567 2.00000 50 -13.0227 2.00000 51 -12.9669 2.00000 52 -12.8556 2.00000 53 -12.6032 2.00000 54 -12.4321 2.00000 55 -11.9001 2.00000 56 -11.8496 2.00000 57 -11.5025 2.00000 58 -11.4582 2.00000 59 -11.3062 2.00000 60 -11.2396 2.00000 61 -11.1876 2.00000 62 -11.0975 2.00000 63 -10.9858 2.00000 64 -10.9829 2.00000 65 -10.7932 2.00000 66 -10.7026 2.00000 67 -10.6956 2.00000 68 -10.6484 2.00000 69 -10.5222 2.00000 70 -10.4780 2.00000 71 -10.2161 2.00000 72 -10.1082 2.00000 73 -10.0696 2.00000 74 -9.9745 2.00000 75 -9.9350 2.00000 76 -9.9258 2.00000 77 -9.8827 2.00000 78 -9.8615 2.00000 79 -9.7214 2.00000 80 -9.6871 2.00000 81 -9.6003 2.00000 82 -9.5118 2.00000 83 -9.4704 2.00000 84 -9.3665 2.00000 85 -9.0851 2.00000 86 -8.8147 2.00000 87 -8.7291 2.00000 88 -8.6009 2.00000 89 -8.5168 2.00000 90 -8.4332 2.00000 91 -8.3829 2.00000 92 -8.3775 2.00000 93 -8.2363 2.00000 94 -8.2274 2.00000 95 -8.0836 2.00000 96 -8.0683 2.00000 97 -8.0181 2.00000 98 -8.0144 2.00000 99 -8.0000 2.00000 100 -7.9818 2.00000 101 -7.9047 2.00000 102 -7.8998 2.00000 103 -7.8166 2.00000 104 -7.7842 2.00000 105 -7.7000 2.00000 106 -7.6625 2.00000 107 -7.6557 2.00000 108 -7.6087 2.00000 109 -7.5664 2.00000 110 -7.5351 2.00000 111 -7.5157 2.00000 112 -7.4911 2.00000 113 -7.3885 2.00000 114 -7.3583 2.00000 115 -6.9859 2.00000 116 -6.9541 2.00000 117 -6.7673 2.00000 118 -6.7605 2.00000 119 -6.7035 2.00000 120 -6.6836 2.00000 121 -6.6470 2.00000 122 -6.6091 2.00000 123 -6.3607 2.00000 124 -6.3414 2.00000 125 -6.2378 2.00000 126 -6.2131 2.00000 127 -6.1862 2.00000 128 -6.0774 2.00000 129 -6.0074 2.00000 130 -5.9958 2.00000 131 -5.9644 2.00000 132 -5.9532 2.00000 133 -5.3908 2.00000 134 -5.3390 2.00000 135 -5.2482 2.00000 136 -5.2042 2.00000 137 -4.9695 2.00000 138 -4.9405 2.00000 139 -4.8284 2.00000 140 -4.7613 2.00000 141 -4.4791 2.00000 142 -4.4557 2.00000 143 -4.3014 2.00000 144 -4.2560 2.00000 145 -4.2048 2.00000 146 -4.1745 2.00000 147 -3.8865 2.00000 148 -3.8844 2.00000 149 -3.7171 2.00000 150 -3.7071 2.00000 151 -3.6372 2.00000 152 -3.6339 2.00000 153 -3.4186 2.00000 154 -3.3716 2.00000 155 -2.3871 2.00000 156 -2.3560 2.00000 157 -2.1561 2.00000 158 -2.1078 2.00000 159 -1.8755 1.98745 160 -1.8604 1.96138 161 -1.4090 0.00000 162 -0.6652 0.00000 163 0.0572 0.00000 164 0.2296 0.00000 165 0.4808 0.00000 166 0.9494 0.00000 167 1.2144 0.00000 168 1.5182 0.00000 169 1.6391 0.00000 170 1.8158 0.00000 171 2.1352 0.00000 172 2.3061 0.00000 173 2.4020 0.00000 174 2.4884 0.00000 175 2.6228 0.00000 176 2.7081 0.00000 177 2.7781 0.00000 178 2.8869 0.00000 179 3.0830 0.00000 180 3.1270 0.00000 181 3.2176 0.00000 182 3.2468 0.00000 183 3.3101 0.00000 184 3.3177 0.00000 185 3.3377 0.00000 186 3.4082 0.00000 187 3.4588 0.00000 188 3.6492 0.00000 189 3.7539 0.00000 190 3.8055 0.00000 191 3.8527 0.00000 192 3.9718 0.00000 193 4.0600 0.00000 194 4.1269 0.00000 195 4.1317 0.00000 196 4.3719 0.00000 197 4.4529 0.00000 198 4.5042 0.00000 199 4.5533 0.00000 200 4.6514 0.00000 201 4.7090 0.00000 202 4.7339 0.00000 203 4.8234 0.00000 204 4.8733 0.00000 205 4.8943 0.00000 206 5.0088 0.00000 207 5.0617 0.00000 208 5.1616 0.00000 209 5.1759 0.00000 210 5.3312 0.00000 211 5.4003 0.00000 212 5.4333 0.00000 213 5.4725 0.00000 214 5.5145 0.00000 215 5.5850 0.00000 216 5.5948 0.00000 217 5.6631 0.00000 218 5.8048 0.00000 219 5.8068 0.00000 220 5.8939 0.00000 221 5.9239 0.00000 222 5.9245 0.00000 223 5.9986 0.00000 224 6.0704 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3820 2.00000 2 -28.3820 2.00000 3 -26.4249 2.00000 4 -26.4249 2.00000 5 -25.6450 2.00000 6 -25.6450 2.00000 7 -25.4731 2.00000 8 -25.4731 2.00000 9 -25.1633 2.00000 10 -25.1633 2.00000 11 -25.0192 2.00000 12 -25.0192 2.00000 13 -24.5404 2.00000 14 -24.5404 2.00000 15 -24.3606 2.00000 16 -24.3595 2.00000 17 -24.2215 2.00000 18 -24.2215 2.00000 19 -24.2040 2.00000 20 -24.2040 2.00000 21 -23.9614 2.00000 22 -23.9614 2.00000 23 -23.3008 2.00000 24 -23.3008 2.00000 25 -23.1162 2.00000 26 -23.1162 2.00000 27 -22.1356 2.00000 28 -22.1355 2.00000 29 -21.8048 2.00000 30 -21.8047 2.00000 31 -21.5225 2.00000 32 -21.5224 2.00000 33 -21.1580 2.00000 34 -21.1579 2.00000 35 -20.2801 2.00000 36 -20.2787 2.00000 37 -20.2159 2.00000 38 -20.2148 2.00000 39 -19.9931 2.00000 40 -19.9927 2.00000 41 -14.5583 2.00000 42 -14.5583 2.00000 43 -14.2856 2.00000 44 -14.2856 2.00000 45 -13.4841 2.00000 46 -13.4841 2.00000 47 -13.3730 2.00000 48 -13.3730 2.00000 49 -13.0394 2.00000 50 -13.0394 2.00000 51 -12.8173 2.00000 52 -12.8173 2.00000 53 -12.6854 2.00000 54 -12.6854 2.00000 55 -11.7728 2.00000 56 -11.7728 2.00000 57 -11.5485 2.00000 58 -11.5485 2.00000 59 -11.3782 2.00000 60 -11.3782 2.00000 61 -11.2531 2.00000 62 -11.2531 2.00000 63 -10.9806 2.00000 64 -10.9806 2.00000 65 -10.7526 2.00000 66 -10.7521 2.00000 67 -10.6666 2.00000 68 -10.6666 2.00000 69 -10.5903 2.00000 70 -10.5903 2.00000 71 -10.1850 2.00000 72 -10.1850 2.00000 73 -9.9817 2.00000 74 -9.9816 2.00000 75 -9.9389 2.00000 76 -9.9388 2.00000 77 -9.7428 2.00000 78 -9.7428 2.00000 79 -9.6554 2.00000 80 -9.6553 2.00000 81 -9.6529 2.00000 82 -9.6529 2.00000 83 -9.4762 2.00000 84 -9.4761 2.00000 85 -8.9467 2.00000 86 -8.9465 2.00000 87 -8.5922 2.00000 88 -8.5922 2.00000 89 -8.4672 2.00000 90 -8.4672 2.00000 91 -8.3528 2.00000 92 -8.3528 2.00000 93 -8.3233 2.00000 94 -8.3233 2.00000 95 -8.0938 2.00000 96 -8.0936 2.00000 97 -8.0129 2.00000 98 -8.0127 2.00000 99 -7.9199 2.00000 100 -7.9199 2.00000 101 -7.8644 2.00000 102 -7.8644 2.00000 103 -7.7364 2.00000 104 -7.7364 2.00000 105 -7.6820 2.00000 106 -7.6820 2.00000 107 -7.6136 2.00000 108 -7.6136 2.00000 109 -7.5610 2.00000 110 -7.5610 2.00000 111 -7.4910 2.00000 112 -7.4904 2.00000 113 -7.3594 2.00000 114 -7.3593 2.00000 115 -7.0438 2.00000 116 -7.0435 2.00000 117 -6.8147 2.00000 118 -6.8146 2.00000 119 -6.7079 2.00000 120 -6.7079 2.00000 121 -6.6006 2.00000 122 -6.6000 2.00000 123 -6.4019 2.00000 124 -6.4016 2.00000 125 -6.1404 2.00000 126 -6.1403 2.00000 127 -6.0877 2.00000 128 -6.0876 2.00000 129 -6.0107 2.00000 130 -6.0107 2.00000 131 -5.8933 2.00000 132 -5.8933 2.00000 133 -5.3099 2.00000 134 -5.3099 2.00000 135 -5.2387 2.00000 136 -5.2387 2.00000 137 -4.9705 2.00000 138 -4.9705 2.00000 139 -4.7603 2.00000 140 -4.7602 2.00000 141 -4.4548 2.00000 142 -4.4548 2.00000 143 -4.2909 2.00000 144 -4.2908 2.00000 145 -4.1964 2.00000 146 -4.1962 2.00000 147 -3.8805 2.00000 148 -3.8796 2.00000 149 -3.7029 2.00000 150 -3.7018 2.00000 151 -3.6549 2.00000 152 -3.6543 2.00000 153 -3.3990 2.00000 154 -3.3990 2.00000 155 -2.3752 2.00000 156 -2.3744 2.00000 157 -2.1357 2.00000 158 -2.1345 2.00000 159 -1.8659 1.97393 160 -1.8644 1.97091 161 -1.3519 0.00000 162 -1.3519 0.00000 163 0.2993 0.00000 164 0.2993 0.00000 165 1.0994 0.00000 166 1.0994 0.00000 167 1.1990 0.00000 168 1.1990 0.00000 169 1.6983 0.00000 170 1.6984 0.00000 171 2.0151 0.00000 172 2.0151 0.00000 173 2.4516 0.00000 174 2.4516 0.00000 175 2.6982 0.00000 176 2.6982 0.00000 177 2.9202 0.00000 178 2.9202 0.00000 179 3.0809 0.00000 180 3.0809 0.00000 181 3.1708 0.00000 182 3.1709 0.00000 183 3.2610 0.00000 184 3.2610 0.00000 185 3.3466 0.00000 186 3.3466 0.00000 187 3.5906 0.00000 188 3.5906 0.00000 189 3.6956 0.00000 190 3.6956 0.00000 191 3.9549 0.00000 192 3.9549 0.00000 193 4.2177 0.00000 194 4.2177 0.00000 195 4.2936 0.00000 196 4.2936 0.00000 197 4.4350 0.00000 198 4.4350 0.00000 199 4.5135 0.00000 200 4.5135 0.00000 201 4.7136 0.00000 202 4.7138 0.00000 203 4.8236 0.00000 204 4.8237 0.00000 205 4.9483 0.00000 206 4.9483 0.00000 207 5.0589 0.00000 208 5.0590 0.00000 209 5.1013 0.00000 210 5.1013 0.00000 211 5.3409 0.00000 212 5.3410 0.00000 213 5.4443 0.00000 214 5.4445 0.00000 215 5.6031 0.00000 216 5.6032 0.00000 217 5.7110 0.00000 218 5.7111 0.00000 219 5.7232 0.00000 220 5.7232 0.00000 221 5.8576 0.00000 222 5.8576 0.00000 223 5.9097 0.00000 224 5.9098 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3804 2.00000 2 -28.3788 2.00000 3 -26.4248 2.00000 4 -26.4245 2.00000 5 -25.6521 2.00000 6 -25.6307 2.00000 7 -25.4838 2.00000 8 -25.4769 2.00000 9 -25.1664 2.00000 10 -25.1455 2.00000 11 -25.0701 2.00000 12 -24.9967 2.00000 13 -24.6079 2.00000 14 -24.5976 2.00000 15 -24.3599 2.00000 16 -24.3585 2.00000 17 -24.2760 2.00000 18 -24.2693 2.00000 19 -24.0992 2.00000 20 -24.0708 2.00000 21 -23.9717 2.00000 22 -23.9225 2.00000 23 -23.3052 2.00000 24 -23.3013 2.00000 25 -23.1194 2.00000 26 -23.1099 2.00000 27 -22.1325 2.00000 28 -22.1324 2.00000 29 -21.8376 2.00000 30 -21.8273 2.00000 31 -21.5159 2.00000 32 -21.4785 2.00000 33 -21.1829 2.00000 34 -21.1243 2.00000 35 -20.2869 2.00000 36 -20.2681 2.00000 37 -20.2336 2.00000 38 -20.2272 2.00000 39 -20.0072 2.00000 40 -19.9635 2.00000 41 -14.6436 2.00000 42 -14.6184 2.00000 43 -14.2920 2.00000 44 -14.2795 2.00000 45 -13.6329 2.00000 46 -13.5230 2.00000 47 -13.3422 2.00000 48 -13.3286 2.00000 49 -13.0817 2.00000 50 -13.0779 2.00000 51 -12.9372 2.00000 52 -12.8868 2.00000 53 -12.6278 2.00000 54 -12.4588 2.00000 55 -11.7767 2.00000 56 -11.6556 2.00000 57 -11.5750 2.00000 58 -11.5508 2.00000 59 -11.3551 2.00000 60 -11.2548 2.00000 61 -11.1941 2.00000 62 -11.0613 2.00000 63 -10.9941 2.00000 64 -10.9496 2.00000 65 -10.7858 2.00000 66 -10.7417 2.00000 67 -10.7351 2.00000 68 -10.6601 2.00000 69 -10.5420 2.00000 70 -10.4919 2.00000 71 -10.1509 2.00000 72 -10.0939 2.00000 73 -10.0143 2.00000 74 -9.9934 2.00000 75 -9.9580 2.00000 76 -9.9188 2.00000 77 -9.8904 2.00000 78 -9.8139 2.00000 79 -9.7029 2.00000 80 -9.6341 2.00000 81 -9.6230 2.00000 82 -9.5725 2.00000 83 -9.4502 2.00000 84 -9.4141 2.00000 85 -9.0201 2.00000 86 -8.9859 2.00000 87 -8.6996 2.00000 88 -8.5964 2.00000 89 -8.4941 2.00000 90 -8.4928 2.00000 91 -8.4335 2.00000 92 -8.3438 2.00000 93 -8.2350 2.00000 94 -8.1909 2.00000 95 -8.1386 2.00000 96 -8.0454 2.00000 97 -8.0271 2.00000 98 -8.0029 2.00000 99 -7.9937 2.00000 100 -7.9895 2.00000 101 -7.8880 2.00000 102 -7.8580 2.00000 103 -7.7715 2.00000 104 -7.7424 2.00000 105 -7.7247 2.00000 106 -7.6850 2.00000 107 -7.6248 2.00000 108 -7.5669 2.00000 109 -7.5458 2.00000 110 -7.5186 2.00000 111 -7.4948 2.00000 112 -7.4564 2.00000 113 -7.4115 2.00000 114 -7.3346 2.00000 115 -7.1068 2.00000 116 -6.9995 2.00000 117 -6.8838 2.00000 118 -6.7485 2.00000 119 -6.6984 2.00000 120 -6.6944 2.00000 121 -6.6173 2.00000 122 -6.5422 2.00000 123 -6.4229 2.00000 124 -6.2582 2.00000 125 -6.2262 2.00000 126 -6.2150 2.00000 127 -6.1790 2.00000 128 -6.1301 2.00000 129 -6.0078 2.00000 130 -6.0003 2.00000 131 -5.9632 2.00000 132 -5.9454 2.00000 133 -5.4199 2.00000 134 -5.3017 2.00000 135 -5.2368 2.00000 136 -5.1841 2.00000 137 -4.9493 2.00000 138 -4.9435 2.00000 139 -4.8320 2.00000 140 -4.7923 2.00000 141 -4.5027 2.00000 142 -4.4135 2.00000 143 -4.3270 2.00000 144 -4.2648 2.00000 145 -4.1954 2.00000 146 -4.1654 2.00000 147 -3.8901 2.00000 148 -3.8739 2.00000 149 -3.7470 2.00000 150 -3.6814 2.00000 151 -3.6582 2.00000 152 -3.6374 2.00000 153 -3.4018 2.00000 154 -3.3728 2.00000 155 -2.4045 2.00000 156 -2.3495 2.00000 157 -2.1603 2.00000 158 -2.0967 2.00000 159 -1.8706 1.98161 160 -1.8612 1.96339 161 -1.1145 0.00000 162 -1.0293 0.00000 163 -0.0697 0.00000 164 0.0645 0.00000 165 0.7830 0.00000 166 0.9903 0.00000 167 1.4030 0.00000 168 1.5639 0.00000 169 1.8341 0.00000 170 1.8886 0.00000 171 2.0345 0.00000 172 2.0761 0.00000 173 2.5094 0.00000 174 2.5283 0.00000 175 2.5976 0.00000 176 2.7413 0.00000 177 2.8033 0.00000 178 2.8140 0.00000 179 2.9974 0.00000 180 3.0403 0.00000 181 3.1734 0.00000 182 3.1987 0.00000 183 3.2524 0.00000 184 3.3042 0.00000 185 3.3524 0.00000 186 3.3550 0.00000 187 3.5982 0.00000 188 3.6074 0.00000 189 3.6900 0.00000 190 3.7133 0.00000 191 3.8185 0.00000 192 3.8261 0.00000 193 4.0940 0.00000 194 4.1717 0.00000 195 4.2926 0.00000 196 4.3111 0.00000 197 4.4135 0.00000 198 4.4714 0.00000 199 4.5651 0.00000 200 4.6183 0.00000 201 4.7088 0.00000 202 4.8348 0.00000 203 4.8506 0.00000 204 4.9472 0.00000 205 4.9680 0.00000 206 4.9732 0.00000 207 5.0249 0.00000 208 5.1649 0.00000 209 5.2433 0.00000 210 5.3110 0.00000 211 5.4087 0.00000 212 5.4129 0.00000 213 5.4790 0.00000 214 5.5142 0.00000 215 5.5747 0.00000 216 5.6239 0.00000 217 5.6816 0.00000 218 5.6885 0.00000 219 5.7688 0.00000 220 5.8293 0.00000 221 5.8496 0.00000 222 5.8973 0.00000 223 5.9808 0.00000 224 5.9862 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.959 -0.003 0.012 -0.007 -0.006 0.024 -0.013 -0.001 -0.003 6.915 -0.000 -0.001 10.349 -0.000 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.000 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.006 10.349 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.350 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.000 -0.004 0.000 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.009 -0.041 0.019 -0.002 0.005 -0.003 0.008 0.016 -0.010 -0.018 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.001 -0.001 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.007 0.019 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.009 0.016 -0.001 -0.004 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.010 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.018 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.014 -0.007 0.006 0.002 0.001 -0.001 0.009 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289208 Edisp (eV): -5.27657 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78903.67311 79147.46382-85703.55127 -339.79763 478.96737 172.69914 Hartree 83680.32036 83960.35548-78018.33144 -144.34092 226.04579 127.23992 E(xc) -1470.20432 -1470.18759 -1473.37528 -0.92712 1.34666 0.31802 Local ************************159363.70628 438.30327 -646.84954 -298.76603 n-local -843.75198 -836.67784 -854.59552 -2.83221 1.69816 0.76722 augment 206.37218 210.02385 219.55547 2.95973 -3.83307 0.05486 Kinetic 6057.62603 6095.75881 6256.83996 46.59122 -57.10173 -2.33629 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72710 -6.67541 -5.85237 0.03911 0.10721 -0.03760 ------------------------------------------------------------------------------------- Total 3.23203 -2.16151 -2.86553 -0.00455 0.38083 -0.06075 in kB 2.78989 -1.86582 -2.47353 -0.00393 0.32874 -0.05244 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.297E+01 0.400E+00 0.147E+03 -.227E+01 -.945E-01 -.148E+03 -.684E+00 -.334E+00 0.140E+01 -.216E-03 0.154E-02 -.123E-02 0.297E+01 0.403E+00 0.147E+03 -.227E+01 -.945E-01 -.148E+03 -.684E+00 -.334E+00 0.140E+01 0.376E-03 -.142E-02 -.130E-02 0.103E+01 -.200E+01 -.277E+03 -.135E+01 0.144E+01 0.276E+03 0.322E+00 0.585E+00 0.115E+01 0.930E-04 0.149E-03 -.161E-02 0.103E+01 -.200E+01 -.277E+03 -.135E+01 0.144E+01 0.276E+03 0.322E+00 0.585E+00 0.115E+01 0.974E-04 0.884E-04 -.163E-02 -.762E+01 -.983E+01 -.291E+03 0.615E+01 0.114E+02 0.285E+03 0.150E+01 -.152E+01 0.549E+01 -.560E-03 -.618E-03 -.163E-02 0.619E+01 0.409E+01 0.993E+03 -.764E+01 -.670E+01 -.100E+04 0.140E+01 0.262E+01 0.628E+01 0.404E-02 0.153E-02 -.131E-01 -.762E+01 -.983E+01 -.291E+03 0.615E+01 0.114E+02 0.285E+03 0.150E+01 -.152E+01 0.549E+01 -.645E-03 -.112E-02 -.213E-02 0.620E+01 0.408E+01 0.993E+03 -.764E+01 -.670E+01 -.100E+04 0.140E+01 0.262E+01 0.628E+01 0.300E-02 0.247E-02 0.710E-02 -.185E+03 0.105E+03 -.188E+03 0.220E+03 -.125E+03 0.178E+03 -.351E+02 0.208E+02 0.977E+01 0.360E-03 0.291E-02 -.130E-02 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.181E+03 -.114E+04 0.329E+02 -.275E+02 0.167E+02 -.505E-02 0.189E-02 -.399E-02 -.185E+03 0.105E+03 -.188E+03 0.220E+03 -.125E+03 0.178E+03 -.351E+02 0.208E+02 0.977E+01 0.313E-03 0.308E-02 -.580E-03 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.181E+03 -.114E+04 0.329E+02 -.275E+02 0.167E+02 0.737E-02 -.173E-01 -.469E-02 -.312E+02 -.965E+02 -.842E+03 0.350E+02 0.109E+03 0.874E+03 -.381E+01 -.122E+02 -.316E+02 0.373E-02 0.127E-02 0.207E-02 -.931E+01 0.230E+03 0.126E+04 0.111E+02 -.271E+03 -.130E+04 -.185E+01 0.412E+02 0.344E+02 0.349E-02 0.104E-01 0.110E-01 -.312E+02 -.965E+02 -.842E+03 0.350E+02 0.109E+03 0.874E+03 -.381E+01 -.122E+02 -.316E+02 0.371E-02 0.992E-03 0.197E-02 -.931E+01 0.230E+03 0.126E+04 0.111E+02 -.271E+03 -.130E+04 -.185E+01 0.412E+02 0.344E+02 0.402E-02 -.100E-01 0.436E-02 0.918E+01 -.189E+03 0.632E+02 -.117E+02 0.227E+03 -.965E+02 0.257E+01 -.380E+02 0.333E+02 0.131E-02 0.676E-02 0.425E-02 0.587E+02 0.102E+03 0.487E+03 -.638E+02 -.115E+03 -.458E+03 0.514E+01 0.132E+02 -.295E+02 0.327E-02 0.621E-02 -.116E-01 0.918E+01 -.189E+03 0.632E+02 -.117E+02 0.227E+03 -.965E+02 0.257E+01 -.380E+02 0.333E+02 0.109E-02 0.537E-02 0.418E-02 0.587E+02 0.102E+03 0.487E+03 -.638E+02 -.115E+03 -.458E+03 0.514E+01 0.132E+02 -.295E+02 -.354E-03 -.449E-02 0.110E-01 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.555E+01 0.396E-02 0.162E-02 0.178E-02 -.238E+03 -.998E+02 0.104E+04 0.273E+03 0.119E+03 -.105E+04 -.347E+02 -.191E+02 0.729E+01 -.164E-01 -.124E-01 -.619E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.176E+03 0.254E+03 0.333E+02 0.276E+02 0.555E+01 0.385E-02 0.153E-02 0.996E-03 -.238E+03 -.998E+02 0.104E+04 0.273E+03 0.119E+03 -.105E+04 -.347E+02 -.191E+02 0.729E+01 -.252E-02 0.348E-03 -.181E-02 -.129E+02 -.231E+02 0.217E+03 0.282E+01 0.240E+02 -.255E+03 0.100E+02 -.956E+00 0.382E+02 -.337E-02 -.567E-02 0.517E-03 0.183E+02 0.360E+02 0.590E+03 -.100E+02 -.468E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 -.279E-02 0.393E-02 -.931E-02 -.129E+02 -.230E+02 0.217E+03 0.282E+01 0.240E+02 -.255E+03 0.100E+02 -.956E+00 0.382E+02 -.399E-02 -.852E-02 0.210E-02 0.183E+02 0.360E+02 0.590E+03 -.100E+02 -.468E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 0.503E-02 -.115E-01 -.115E-01 -.364E+02 0.310E+02 0.753E+02 0.739E+02 -.384E+02 -.563E+02 -.375E+02 0.736E+01 -.189E+02 -.938E-02 0.987E-02 -.546E-02 0.508E+02 -.568E+02 0.762E+03 -.753E+02 0.663E+02 -.753E+03 0.245E+02 -.945E+01 -.884E+01 -.516E-02 -.201E-01 0.108E-02 -.364E+02 0.310E+02 0.753E+02 0.739E+02 -.384E+02 -.563E+02 -.375E+02 0.736E+01 -.189E+02 -.102E-01 0.130E-01 -.683E-02 0.507E+02 -.568E+02 0.762E+03 -.753E+02 0.663E+02 -.753E+03 0.245E+02 -.945E+01 -.884E+01 0.106E-02 0.149E-03 -.158E-03 0.527E+02 -.282E+02 0.179E+03 -.737E+02 0.408E+02 -.150E+03 0.211E+02 -.125E+02 -.291E+02 0.108E-02 -.512E-02 0.259E-02 -.580E+02 -.826E+01 0.510E+03 0.435E+02 -.611E+01 -.484E+03 0.146E+02 0.144E+02 -.254E+02 -.279E-02 0.221E-03 -.131E-01 0.527E+02 -.282E+02 0.179E+03 -.737E+02 0.408E+02 -.150E+03 0.211E+02 -.125E+02 -.291E+02 0.115E-02 -.757E-02 -.486E-02 -.580E+02 -.826E+01 0.510E+03 0.435E+02 -.611E+01 -.484E+03 0.146E+02 0.144E+02 -.254E+02 0.260E-02 -.313E-03 -.446E-02 0.816E+01 0.472E+00 -.747E+03 -.257E+02 0.353E+00 0.774E+03 0.175E+02 -.819E+00 -.270E+02 0.772E-02 -.108E-02 -.257E-02 0.177E+02 0.564E+01 -.108E+04 -.352E+02 0.130E+02 0.111E+04 0.175E+02 -.186E+02 -.276E+02 -.168E-02 -.474E-02 -.382E-02 0.816E+01 0.473E+00 -.747E+03 -.257E+02 0.353E+00 0.774E+03 0.175E+02 -.819E+00 -.270E+02 0.768E-02 -.130E-02 -.243E-02 0.177E+02 0.564E+01 -.108E+04 -.352E+02 0.130E+02 0.111E+04 0.175E+02 -.186E+02 -.276E+02 -.168E-02 -.479E-02 -.393E-02 0.293E+01 0.108E+01 -.801E+03 0.117E+02 0.135E+01 0.828E+03 -.147E+02 -.241E+01 -.272E+02 0.552E-02 0.414E-02 -.352E-02 -.319E+02 0.180E+02 -.106E+04 0.673E+02 -.990E+01 0.108E+04 -.354E+02 -.810E+01 -.142E+02 -.566E-02 0.767E-02 -.403E-02 0.293E+01 0.108E+01 -.801E+03 0.117E+02 0.135E+01 0.828E+03 -.147E+02 -.241E+01 -.272E+02 0.550E-02 0.434E-02 -.365E-02 -.319E+02 0.180E+02 -.106E+04 0.673E+02 -.990E+01 0.108E+04 -.354E+02 -.810E+01 -.142E+02 -.567E-02 0.771E-02 -.393E-02 -.239E+02 -.438E+02 -.109E+04 0.446E+02 0.548E+02 0.106E+04 -.207E+02 -.110E+02 0.352E+02 0.458E-02 -.307E-02 -.949E-02 0.499E+01 -.891E+01 -.416E+03 -.371E+01 0.205E+02 0.442E+03 -.127E+01 -.116E+02 -.259E+02 0.576E-03 0.791E-03 -.368E-03 -.239E+02 -.438E+02 -.109E+04 0.446E+02 0.548E+02 0.106E+04 -.207E+02 -.110E+02 0.352E+02 0.458E-02 -.302E-02 -.950E-02 0.499E+01 -.891E+01 -.416E+03 -.371E+01 0.205E+02 0.442E+03 -.127E+01 -.116E+02 -.259E+02 0.529E-03 0.117E-02 0.101E-03 0.135E+02 -.440E+02 -.313E+02 -.157E+02 0.495E+02 0.370E+02 0.223E+01 -.549E+01 -.576E+01 -.130E-03 0.252E-04 -.356E-04 0.227E+01 0.156E+02 0.175E+03 -.447E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 -.139E-02 0.207E-02 0.438E-03 0.135E+02 -.440E+02 -.313E+02 -.157E+02 0.495E+02 0.370E+02 0.223E+01 -.549E+01 -.576E+01 -.168E-03 -.159E-03 0.235E-03 0.226E+01 0.156E+02 0.175E+03 -.447E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 0.158E-02 -.198E-02 -.157E-02 -.458E+02 0.346E+02 -.114E+01 0.515E+02 -.395E+02 0.435E+01 -.571E+01 0.496E+01 -.319E+01 0.592E-04 0.960E-05 -.194E-03 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.516E+01 -.500E+01 0.184E+01 -.553E-03 0.178E-02 -.189E-02 -.458E+02 0.346E+02 -.114E+01 0.515E+02 -.395E+02 0.435E+01 -.571E+01 0.496E+01 -.319E+01 -.552E-04 -.447E-03 -.794E-04 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.516E+01 -.500E+01 0.184E+01 0.427E-03 -.132E-02 -.707E-04 0.517E+02 0.535E+02 0.505E+02 -.574E+02 -.591E+02 -.530E+02 0.570E+01 0.557E+01 0.252E+01 -.213E-03 0.323E-03 -.235E-03 -.364E+02 -.226E+02 0.114E+03 0.426E+02 0.262E+02 -.114E+03 -.625E+01 -.367E+01 -.559E+00 -.507E-03 -.147E-02 0.345E-03 0.517E+02 0.535E+02 0.505E+02 -.574E+02 -.591E+02 -.530E+02 0.570E+01 0.557E+01 0.252E+01 -.341E-03 0.971E-03 -.332E-03 -.364E+02 -.226E+02 0.114E+03 0.426E+02 0.262E+02 -.114E+03 -.625E+01 -.367E+01 -.559E+00 0.125E-02 0.135E-02 -.141E-02 0.331E+02 -.593E+02 0.238E+02 -.365E+02 0.666E+02 -.246E+02 0.344E+01 -.729E+01 0.818E+00 0.136E-03 -.730E-03 -.126E-03 -.103E+02 0.249E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.740E+00 0.574E+01 0.455E+01 -.104E-02 -.333E-02 -.617E-03 0.331E+02 -.593E+02 0.238E+02 -.365E+02 0.666E+02 -.246E+02 0.344E+01 -.729E+01 0.818E+00 0.242E-04 -.364E-03 -.693E-03 -.103E+02 0.249E+02 0.191E+03 0.111E+02 -.307E+02 -.195E+03 -.740E+00 0.574E+01 0.455E+01 0.651E-03 0.211E-02 -.242E-03 -.679E+02 -.132E+02 0.677E+02 0.754E+02 0.137E+02 -.702E+02 -.748E+01 -.546E+00 0.248E+01 0.653E-04 -.722E-04 0.243E-03 -.160E+01 -.241E+01 0.160E+03 -.148E+01 0.291E+01 -.164E+03 0.307E+01 -.484E+00 0.463E+01 -.172E-02 -.236E-04 -.259E-02 -.679E+02 -.132E+02 0.677E+02 0.754E+02 0.137E+02 -.702E+02 -.748E+01 -.546E+00 0.248E+01 -.222E-03 -.675E-03 -.120E-02 -.160E+01 -.241E+01 0.160E+03 -.148E+01 0.291E+01 -.164E+03 0.307E+01 -.484E+00 0.463E+01 0.102E-02 -.337E-04 0.577E-03 0.299E+02 0.296E+02 0.827E+02 -.322E+02 -.337E+02 -.866E+02 0.227E+01 0.411E+01 0.393E+01 0.184E-03 -.344E-03 0.518E-03 -.609E+02 -.368E+02 0.110E+03 0.677E+02 0.410E+02 -.112E+03 -.680E+01 -.415E+01 0.139E+01 -.209E-03 -.310E-03 -.130E-02 0.299E+02 0.296E+02 0.827E+02 -.322E+02 -.337E+02 -.866E+02 0.227E+01 0.411E+01 0.393E+01 0.393E-03 -.294E-03 -.165E-02 -.609E+02 -.368E+02 0.110E+03 0.677E+02 0.410E+02 -.112E+03 -.680E+01 -.415E+01 0.139E+01 -.463E-04 0.272E-03 -.331E-03 0.429E+01 -.175E+02 -.443E+02 -.556E+01 0.215E+02 0.390E+02 0.127E+01 -.404E+01 0.530E+01 0.961E-04 -.645E-04 -.547E-03 0.154E+02 0.663E+02 -.153E+03 -.160E+02 -.738E+02 0.151E+03 0.604E+00 0.748E+01 0.200E+01 0.101E-03 0.132E-03 -.744E-03 0.429E+01 -.175E+02 -.443E+02 -.556E+01 0.215E+02 0.390E+02 0.127E+01 -.404E+01 0.530E+01 0.913E-04 -.103E-03 -.490E-03 0.154E+02 0.663E+02 -.153E+03 -.160E+02 -.738E+02 0.151E+03 0.604E+00 0.748E+01 0.200E+01 0.100E-03 0.135E-03 -.769E-03 -.496E+02 0.136E+02 -.992E+02 0.557E+02 -.174E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 -.155E-03 0.207E-03 -.463E-03 -.480E+02 -.165E+02 -.141E+03 0.539E+02 0.187E+02 0.138E+03 -.586E+01 -.220E+01 0.359E+01 -.683E-04 -.131E-03 -.818E-03 -.496E+02 0.136E+02 -.992E+02 0.557E+02 -.174E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 -.160E-03 0.158E-03 -.447E-03 -.480E+02 -.165E+02 -.141E+03 0.539E+02 0.187E+02 0.138E+03 -.586E+01 -.220E+01 0.359E+01 -.716E-04 -.147E-03 -.837E-03 0.418E+02 0.181E+02 -.110E+03 -.474E+02 -.221E+02 0.108E+03 0.555E+01 0.396E+01 0.149E+01 -.211E-03 -.134E-03 -.628E-03 0.726E+02 -.297E+02 -.197E+03 -.801E+02 0.329E+02 0.198E+03 0.757E+01 -.321E+01 -.134E+01 0.305E-03 0.103E-03 -.979E-03 0.418E+02 0.181E+02 -.110E+03 -.474E+02 -.221E+02 0.108E+03 0.555E+01 0.396E+01 0.149E+01 -.213E-03 -.899E-04 -.641E-03 0.726E+02 -.297E+02 -.197E+03 -.801E+02 0.329E+02 0.198E+03 0.757E+01 -.321E+01 -.134E+01 0.305E-03 0.110E-03 -.967E-03 -.344E+01 -.162E+02 -.503E+02 0.448E+01 0.202E+02 0.450E+02 -.106E+01 -.399E+01 0.534E+01 0.226E-03 0.132E-03 -.293E-03 0.162E+01 0.521E+02 -.133E+03 -.292E+01 -.583E+02 0.130E+03 0.128E+01 0.619E+01 0.370E+01 -.260E-03 -.167E-03 -.114E-02 -.344E+01 -.162E+02 -.503E+02 0.448E+01 0.202E+02 0.450E+02 -.106E+01 -.399E+01 0.534E+01 0.219E-03 0.172E-03 -.350E-03 0.162E+01 0.521E+02 -.133E+03 -.292E+01 -.583E+02 0.130E+03 0.128E+01 0.619E+01 0.370E+01 -.263E-03 -.169E-03 -.112E-02 0.669E+02 -.426E+02 -.217E+03 -.736E+02 0.468E+02 0.221E+03 0.668E+01 -.410E+01 -.310E+01 -.290E-03 0.139E-03 -.751E-03 0.380E+02 0.507E+01 -.542E+01 -.446E+02 -.613E+01 0.118E+01 0.663E+01 0.103E+01 0.421E+01 -.157E-03 -.951E-05 -.300E-03 0.669E+02 -.426E+02 -.217E+03 -.736E+02 0.468E+02 0.221E+03 0.668E+01 -.410E+01 -.310E+01 -.291E-03 0.144E-03 -.754E-03 0.380E+02 0.507E+01 -.542E+01 -.446E+02 -.613E+01 0.118E+01 0.663E+01 0.103E+01 0.421E+01 -.175E-03 0.691E-04 -.192E-03 -.278E+02 0.524E+02 -.241E+03 0.306E+02 -.581E+02 0.247E+03 -.275E+01 0.575E+01 -.550E+01 0.428E-03 -.196E-03 -.863E-03 -.319E+02 0.216E+02 -.829E+01 0.382E+02 -.242E+02 0.438E+01 -.625E+01 0.262E+01 0.388E+01 0.202E-03 0.365E-04 -.115E-03 -.278E+02 0.524E+02 -.241E+03 0.306E+02 -.581E+02 0.247E+03 -.275E+01 0.575E+01 -.550E+01 0.428E-03 -.201E-03 -.864E-03 -.319E+02 0.216E+02 -.829E+01 0.382E+02 -.242E+02 0.438E+01 -.625E+01 0.262E+01 0.388E+01 0.203E-03 -.278E-04 -.246E-03 ----------------------------------------------------------------------------------------------- 0.221E+02 0.510E+02 0.117E+03 0.114E-12 0.192E-12 0.504E-11 -.221E+02 -.510E+02 -.116E+03 0.131E-01 -.255E-01 -.128E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18392 -0.09923 15.12622 0.033065 -0.020847 -0.022293 3.42131 4.85107 15.12622 0.033065 -0.020847 -0.022293 6.95376 9.11897 21.19197 -0.008934 0.006849 -0.017439 3.34852 4.16868 21.19197 -0.008934 0.006849 -0.017439 3.18874 8.17338 18.93597 0.025722 0.035239 -0.031446 3.82431 1.57762 12.61431 -0.045623 0.011080 0.070725 6.79398 3.22308 18.93597 0.025722 0.035239 -0.031446 0.21908 6.52792 12.61431 -0.045623 0.011080 0.070725 0.83573 2.43187 18.73357 0.003927 -0.008264 0.006976 6.34941 7.49881 12.34444 0.005977 -0.033522 -0.005367 4.44097 7.38216 18.73357 0.003927 -0.008264 0.006976 2.74417 2.54852 12.34444 0.005977 -0.033522 -0.005367 3.27808 8.79686 20.36177 -0.002896 -0.018428 -0.006462 3.87424 0.45090 11.71682 -0.007829 -0.006508 -0.009962 6.88332 3.84656 20.36177 -0.002896 -0.018428 -0.006462 0.26900 5.40119 11.71682 -0.007829 -0.006508 -0.009962 3.05271 9.25038 17.98235 0.018172 -0.020501 0.024268 3.59419 1.01910 14.07510 -0.002967 -0.003631 -0.067058 6.65795 4.30008 17.98235 0.018172 -0.020501 0.024268 -0.01105 5.96939 14.07510 -0.002967 -0.003631 -0.067058 2.03923 7.23590 18.94760 -0.014208 -0.026280 -0.009604 5.14307 2.31557 12.69570 0.039953 0.020643 -0.011608 5.64447 2.28561 18.94760 -0.014208 -0.026280 -0.009604 1.53783 7.26586 12.69570 0.039953 0.020643 -0.011608 1.22520 0.71613 16.46320 -0.028841 -0.011275 -0.000742 5.39225 8.86339 14.26446 -0.026649 0.012897 0.059204 4.83043 5.66642 16.46320 -0.028841 -0.011275 -0.000742 1.78701 3.91309 14.26446 -0.026649 0.012897 0.059204 1.96507 5.10704 16.73609 0.018424 0.014313 0.030620 4.86335 4.69337 13.78684 -0.015513 0.010636 0.027863 5.57030 0.15674 16.73609 0.018424 0.014313 0.030620 1.25812 9.64367 13.78684 -0.015513 0.010636 0.027863 0.52108 7.78132 15.85802 0.043280 0.021553 0.008611 6.63301 1.92934 14.69538 0.044456 -0.010298 0.036700 4.12631 2.83102 15.85802 0.043280 0.021553 0.008611 3.02778 6.87963 14.69538 0.044456 -0.010298 0.036700 1.22935 0.63747 20.59107 -0.004711 -0.010934 0.000971 1.30965 7.91577 21.92853 -0.010905 0.022635 0.020634 4.83459 5.58776 20.59107 -0.004711 -0.010934 0.000971 4.91489 2.96547 21.92853 -0.010905 0.022635 0.020634 1.74753 5.42355 20.77708 -0.015615 0.013223 -0.012329 1.97484 2.79567 22.07312 0.010552 0.004405 0.029573 5.35276 0.47325 20.77708 -0.015615 0.013223 -0.012329 5.58007 7.74596 22.07312 0.010552 0.004405 0.029573 3.46172 5.08001 23.14038 -0.002217 -0.012620 -0.023262 3.26042 3.25103 19.42344 0.010844 0.026923 0.031202 7.06695 0.12971 23.14038 -0.002217 -0.012620 -0.023262 6.86566 8.20133 19.42344 0.010844 0.026923 0.031202 0.97246 1.35006 17.16019 -0.009402 -0.008171 -0.034635 5.70283 8.34337 13.42671 0.030382 -0.014391 -0.035442 4.57770 6.30036 17.16019 -0.009402 -0.008171 -0.034635 2.09760 3.39307 13.42671 0.030382 -0.014391 -0.035442 1.90008 0.13320 16.86558 -0.017051 0.029186 -0.004447 4.70338 9.54080 14.00550 0.010003 0.001526 -0.010947 5.50532 5.08350 16.86558 -0.017051 0.029186 -0.004447 1.09815 4.59050 14.00550 0.010003 0.001526 -0.010947 1.28587 4.47246 16.43902 -0.045450 0.004509 -0.012469 5.73126 5.18607 13.85810 -0.013734 -0.012774 -0.006634 4.89110 9.42275 16.43902 -0.045450 0.004509 -0.012469 2.12603 0.23577 13.85810 -0.013734 -0.012774 -0.006634 1.52953 5.98219 16.62705 -0.005054 0.002986 0.003272 4.97928 3.90714 13.17933 0.010067 0.018221 0.000266 5.13476 1.03190 16.62705 -0.005054 0.002986 0.003272 1.37405 8.85743 13.17933 0.010067 0.018221 0.000266 1.45635 7.84538 15.54362 -0.052589 -0.014312 -0.002059 6.05752 2.03406 13.82838 -0.023063 0.002430 -0.042028 5.06158 2.89508 15.54362 -0.052589 -0.014312 -0.002059 2.45228 6.98435 13.82838 -0.023063 0.002430 -0.042028 0.16499 7.08611 15.17736 0.010680 -0.009288 0.003114 0.24678 2.43417 14.51692 0.021894 -0.002031 -0.003036 3.77022 2.13582 15.17736 0.010680 -0.009288 0.003114 3.85202 7.38446 14.51692 0.021894 -0.002031 -0.003036 1.04813 1.24111 19.79393 -0.018640 -0.043128 -0.004188 1.23979 6.96399 21.66138 -0.002340 -0.012365 -0.005225 4.65336 6.19141 19.79393 -0.018640 -0.043128 -0.004188 4.84503 2.01370 21.66138 -0.002340 -0.012365 -0.005225 2.05741 0.12285 20.36951 -0.016604 -0.026021 0.008552 2.12162 8.21039 21.41588 0.029109 0.000644 0.002289 5.66264 5.07315 20.36951 -0.016604 -0.026021 0.008552 5.72686 3.26009 21.41588 0.029109 0.000644 0.002289 0.94641 4.85240 20.54946 0.000851 0.014507 0.010307 1.08565 3.16387 22.22245 0.024887 0.020861 -0.059664 4.55164 -0.09789 20.54946 0.000851 0.014507 0.010307 4.69089 8.11417 22.22245 0.024887 0.020861 -0.059664 1.90009 6.02641 19.97157 0.001042 -0.005216 0.026489 1.78140 1.95597 21.56020 -0.004476 -0.005997 0.020316 5.50533 1.07612 19.97157 0.001042 -0.005216 0.026489 5.38664 6.90626 21.56020 -0.004476 -0.005997 0.020316 2.68935 5.53318 23.51890 -0.011272 0.021929 0.009901 2.43910 3.11588 18.89395 -0.005353 -0.008815 -0.001074 6.29459 0.58288 23.51890 -0.011272 0.021929 0.009901 6.04434 8.06618 18.89395 -0.005353 -0.008815 -0.001074 0.15036 -0.52872 23.79491 0.003969 -0.000152 0.006344 0.44289 7.86650 18.92719 0.014679 0.028575 0.001223 3.75559 4.42157 23.79491 0.003969 -0.000152 0.006344 4.04813 2.91620 18.92719 0.014679 0.028575 0.001223 ----------------------------------------------------------------------------------- total drift: -0.001300 -0.000778 0.003284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6290611337 eV energy without entropy= -504.6204711695 energy(sigma->0) = -504.62476615 d Force = 0.2198921E-02[ 0.133E-02, 0.307E-02] d Energy = 0.2226866E-02-0.279E-04 d Force = 0.8794992E+01[ 0.884E+01, 0.875E+01] d Ewald = 0.8795025E+01-0.333E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3225109E-01 (-0.1608237E+01) number of electron 320.0000015 magnetization augmentation part 24.2873742 magnetization free energy = -0.499320240686E+03 energy without entropy= -0.499313840552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3090745E-01 (-0.3366784E-01) number of electron 320.0000015 magnetization augmentation part 24.2771441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.499351148133E+03 energy without entropy= -0.499339794763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5482681E-03 (-0.8093796E-03) number of electron 320.0000015 magnetization augmentation part 24.2993781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 1.1176 0.7449 free energy = -0.499350599865E+03 energy without entropy= -0.499348175762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1158669E-02 (-0.4758922E-03) number of electron 320.0000015 magnetization augmentation part 24.2737393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.0370 0.9517 0.3877 free energy = -0.499349441196E+03 energy without entropy= -0.499337139176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4591936E-03 (-0.2390758E-03) number of electron 320.0000015 magnetization augmentation part 24.2916154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 2.2681 1.0147 1.0147 0.3620 free energy = -0.499348982002E+03 energy without entropy= -0.499343308814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1202382E-03 (-0.5346906E-04) number of electron 320.0000015 magnetization augmentation part 24.2853147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 2.3215 1.1081 1.1081 0.7618 0.3562 free energy = -0.499348861764E+03 energy without entropy= -0.499340450960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3618647E-05 (-0.7922560E-05) number of electron 320.0000015 magnetization augmentation part 24.2853147 magnetization free energy = -0.499348858145E+03 energy without entropy= -0.499340984547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5603 2 -41.5603 3 -44.6109 4 -44.6109 5 -99.9466 6 -95.9547 7 -99.9466 8 -95.9549 9 -79.7566 10 -75.6071 11 -79.7566 12 -75.6067 13 -79.9658 14 -75.2704 15 -79.9658 16 -75.2709 17 -79.2557 18 -76.0922 19 -79.2557 20 -76.0923 21 -79.6306 22 -75.8899 23 -79.6306 24 -75.8903 25 -78.3836 26 -77.0253 27 -78.3836 28 -77.0253 29 -78.5398 30 -76.5330 31 -78.5398 32 -76.5330 33 -77.4788 34 -77.3152 35 -77.4788 36 -77.3152 37 -80.6672 38 -80.6698 39 -80.6672 40 -80.6698 41 -80.5576 42 -80.8152 43 -80.5576 44 -80.8152 45 -81.7404 46 -79.8663 47 -81.7404 48 -79.8663 49 -42.3079 50 -39.4648 51 -42.3079 52 -39.4647 53 -42.1354 54 -40.2818 55 -42.1354 56 -40.2818 57 -42.3849 58 -39.7453 59 -42.3849 60 -39.7452 61 -42.1141 62 -39.6872 63 -42.1141 64 -39.6873 65 -41.2311 66 -39.6495 67 -41.2311 68 -39.6495 69 -40.0143 70 -41.0512 71 -40.0143 72 -41.0512 73 -43.4968 74 -44.1797 75 -43.4968 76 -44.1797 77 -43.9459 78 -43.8985 79 -43.9460 80 -43.8985 81 -43.6550 82 -44.8656 83 -43.6550 84 -44.8656 85 -43.4106 86 -43.8968 87 -43.4106 88 -43.8968 89 -45.6117 90 -43.2422 91 -45.6117 92 -43.2422 93 -45.5343 94 -43.1368 95 -45.5343 96 -43.1368 E-fermi : -1.7833 XC(G=0): -4.3057 alpha+bet : -3.1374 Fermi energy: -1.7832543881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3963 2.00000 2 -28.3784 2.00000 3 -26.4431 2.00000 4 -26.4355 2.00000 5 -25.6754 2.00000 6 -25.6191 2.00000 7 -25.4618 2.00000 8 -25.4234 2.00000 9 -25.3170 2.00000 10 -25.1309 2.00000 11 -24.9974 2.00000 12 -24.9938 2.00000 13 -24.5384 2.00000 14 -24.5338 2.00000 15 -24.3681 2.00000 16 -24.3472 2.00000 17 -24.2575 2.00000 18 -24.2300 2.00000 19 -24.1964 2.00000 20 -24.1940 2.00000 21 -24.0193 2.00000 22 -23.9133 2.00000 23 -23.3031 2.00000 24 -23.2878 2.00000 25 -23.1134 2.00000 26 -23.1043 2.00000 27 -22.1203 2.00000 28 -22.1160 2.00000 29 -21.8072 2.00000 30 -21.8067 2.00000 31 -21.5558 2.00000 32 -21.4761 2.00000 33 -21.1940 2.00000 34 -21.0940 2.00000 35 -20.3152 2.00000 36 -20.2806 2.00000 37 -20.2212 2.00000 38 -20.1821 2.00000 39 -20.0197 2.00000 40 -19.9354 2.00000 41 -14.7207 2.00000 42 -14.3170 2.00000 43 -14.2866 2.00000 44 -14.2788 2.00000 45 -13.7440 2.00000 46 -13.6091 2.00000 47 -13.2839 2.00000 48 -13.2557 2.00000 49 -13.1225 2.00000 50 -12.9189 2.00000 51 -12.8673 2.00000 52 -12.7252 2.00000 53 -12.6578 2.00000 54 -12.5684 2.00000 55 -11.9737 2.00000 56 -11.7820 2.00000 57 -11.6056 2.00000 58 -11.4942 2.00000 59 -11.4844 2.00000 60 -11.3538 2.00000 61 -11.2864 2.00000 62 -11.1026 2.00000 63 -11.0231 2.00000 64 -11.0010 2.00000 65 -10.8067 2.00000 66 -10.7972 2.00000 67 -10.6464 2.00000 68 -10.6032 2.00000 69 -10.4794 2.00000 70 -10.4257 2.00000 71 -10.3125 2.00000 72 -10.1531 2.00000 73 -10.0342 2.00000 74 -9.9991 2.00000 75 -9.9625 2.00000 76 -9.9582 2.00000 77 -9.9182 2.00000 78 -9.7372 2.00000 79 -9.6664 2.00000 80 -9.6663 2.00000 81 -9.6520 2.00000 82 -9.5226 2.00000 83 -9.5121 2.00000 84 -9.3737 2.00000 85 -9.1368 2.00000 86 -8.7794 2.00000 87 -8.6627 2.00000 88 -8.5841 2.00000 89 -8.5232 2.00000 90 -8.4129 2.00000 91 -8.3852 2.00000 92 -8.3252 2.00000 93 -8.3228 2.00000 94 -8.2593 2.00000 95 -8.1161 2.00000 96 -8.1134 2.00000 97 -8.0378 2.00000 98 -8.0017 2.00000 99 -7.9413 2.00000 100 -7.8684 2.00000 101 -7.8517 2.00000 102 -7.8052 2.00000 103 -7.7957 2.00000 104 -7.7286 2.00000 105 -7.7232 2.00000 106 -7.7120 2.00000 107 -7.7035 2.00000 108 -7.6180 2.00000 109 -7.6086 2.00000 110 -7.5613 2.00000 111 -7.5373 2.00000 112 -7.4240 2.00000 113 -7.4118 2.00000 114 -7.2218 2.00000 115 -7.0535 2.00000 116 -6.8872 2.00000 117 -6.7778 2.00000 118 -6.7497 2.00000 119 -6.7026 2.00000 120 -6.6661 2.00000 121 -6.6468 2.00000 122 -6.6439 2.00000 123 -6.4459 2.00000 124 -6.4156 2.00000 125 -6.2514 2.00000 126 -6.1790 2.00000 127 -6.0765 2.00000 128 -6.0407 2.00000 129 -6.0020 2.00000 130 -5.9617 2.00000 131 -5.9233 2.00000 132 -5.8664 2.00000 133 -5.3635 2.00000 134 -5.2803 2.00000 135 -5.2693 2.00000 136 -5.2012 2.00000 137 -4.9833 2.00000 138 -4.9275 2.00000 139 -4.8347 2.00000 140 -4.7040 2.00000 141 -4.4938 2.00000 142 -4.4260 2.00000 143 -4.3535 2.00000 144 -4.2366 2.00000 145 -4.1935 2.00000 146 -4.0956 2.00000 147 -3.8860 2.00000 148 -3.8579 2.00000 149 -3.7296 2.00000 150 -3.7233 2.00000 151 -3.6276 2.00000 152 -3.6078 2.00000 153 -3.4489 2.00000 154 -3.3517 2.00000 155 -2.4018 2.00000 156 -2.3363 2.00000 157 -2.1942 2.00000 158 -2.0914 2.00000 159 -1.8733 1.98911 160 -1.8436 1.91213 161 -1.7494 0.33772 162 -0.5494 0.00000 163 -0.0550 0.00000 164 0.0566 0.00000 165 0.6533 0.00000 166 1.0447 0.00000 167 1.4740 0.00000 168 1.6369 0.00000 169 1.7904 0.00000 170 1.8896 0.00000 171 2.0070 0.00000 172 2.1596 0.00000 173 2.4540 0.00000 174 2.4587 0.00000 175 2.6799 0.00000 176 2.7145 0.00000 177 2.8154 0.00000 178 2.9007 0.00000 179 2.9199 0.00000 180 3.0341 0.00000 181 3.0350 0.00000 182 3.1430 0.00000 183 3.1877 0.00000 184 3.2127 0.00000 185 3.3069 0.00000 186 3.4576 0.00000 187 3.5198 0.00000 188 3.6337 0.00000 189 3.6931 0.00000 190 3.7774 0.00000 191 3.8510 0.00000 192 3.9748 0.00000 193 4.0082 0.00000 194 4.1445 0.00000 195 4.1522 0.00000 196 4.2254 0.00000 197 4.3313 0.00000 198 4.3313 0.00000 199 4.4838 0.00000 200 4.5257 0.00000 201 4.6866 0.00000 202 4.6871 0.00000 203 4.9272 0.00000 204 4.9493 0.00000 205 5.0365 0.00000 206 5.1467 0.00000 207 5.1619 0.00000 208 5.2274 0.00000 209 5.2559 0.00000 210 5.3514 0.00000 211 5.3692 0.00000 212 5.4457 0.00000 213 5.4839 0.00000 214 5.5862 0.00000 215 5.6406 0.00000 216 5.6612 0.00000 217 5.7073 0.00000 218 5.7191 0.00000 219 5.7778 0.00000 220 5.8717 0.00000 221 5.9315 0.00000 222 5.9348 0.00000 223 5.9841 0.00000 224 6.0305 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3895 2.00000 2 -28.3806 2.00000 3 -26.4410 2.00000 4 -26.4372 2.00000 5 -25.6627 2.00000 6 -25.6346 2.00000 7 -25.4559 2.00000 8 -25.4362 2.00000 9 -25.2720 2.00000 10 -25.1762 2.00000 11 -25.0105 2.00000 12 -25.0081 2.00000 13 -24.6046 2.00000 14 -24.5891 2.00000 15 -24.3621 2.00000 16 -24.3517 2.00000 17 -24.2752 2.00000 18 -24.2635 2.00000 19 -24.1078 2.00000 20 -24.0828 2.00000 21 -23.9868 2.00000 22 -23.9161 2.00000 23 -23.3021 2.00000 24 -23.2943 2.00000 25 -23.1099 2.00000 26 -23.1053 2.00000 27 -22.1161 2.00000 28 -22.1136 2.00000 29 -21.8334 2.00000 30 -21.8317 2.00000 31 -21.5158 2.00000 32 -21.4752 2.00000 33 -21.1644 2.00000 34 -21.1169 2.00000 35 -20.2969 2.00000 36 -20.2795 2.00000 37 -20.2309 2.00000 38 -20.2109 2.00000 39 -19.9907 2.00000 40 -19.9492 2.00000 41 -14.7071 2.00000 42 -14.5260 2.00000 43 -14.2995 2.00000 44 -14.2910 2.00000 45 -13.7396 2.00000 46 -13.6586 2.00000 47 -13.2792 2.00000 48 -13.2107 2.00000 49 -13.0535 2.00000 50 -13.0149 2.00000 51 -12.9622 2.00000 52 -12.8548 2.00000 53 -12.6043 2.00000 54 -12.4348 2.00000 55 -11.9074 2.00000 56 -11.8543 2.00000 57 -11.5085 2.00000 58 -11.4651 2.00000 59 -11.3132 2.00000 60 -11.2433 2.00000 61 -11.1945 2.00000 62 -11.0996 2.00000 63 -10.9867 2.00000 64 -10.9853 2.00000 65 -10.7866 2.00000 66 -10.6989 2.00000 67 -10.6923 2.00000 68 -10.6555 2.00000 69 -10.5248 2.00000 70 -10.4857 2.00000 71 -10.2235 2.00000 72 -10.1174 2.00000 73 -10.0782 2.00000 74 -9.9813 2.00000 75 -9.9326 2.00000 76 -9.9253 2.00000 77 -9.8897 2.00000 78 -9.8702 2.00000 79 -9.7174 2.00000 80 -9.6849 2.00000 81 -9.6069 2.00000 82 -9.5181 2.00000 83 -9.4646 2.00000 84 -9.3591 2.00000 85 -9.0767 2.00000 86 -8.8101 2.00000 87 -8.7378 2.00000 88 -8.6092 2.00000 89 -8.5213 2.00000 90 -8.4389 2.00000 91 -8.3856 2.00000 92 -8.3810 2.00000 93 -8.2437 2.00000 94 -8.2286 2.00000 95 -8.0785 2.00000 96 -8.0658 2.00000 97 -8.0229 2.00000 98 -8.0211 2.00000 99 -8.0014 2.00000 100 -7.9850 2.00000 101 -7.9083 2.00000 102 -7.9046 2.00000 103 -7.8189 2.00000 104 -7.7854 2.00000 105 -7.7030 2.00000 106 -7.6650 2.00000 107 -7.6504 2.00000 108 -7.6140 2.00000 109 -7.5647 2.00000 110 -7.5396 2.00000 111 -7.5151 2.00000 112 -7.4812 2.00000 113 -7.3837 2.00000 114 -7.3554 2.00000 115 -6.9755 2.00000 116 -6.9432 2.00000 117 -6.7667 2.00000 118 -6.7582 2.00000 119 -6.7031 2.00000 120 -6.6858 2.00000 121 -6.6422 2.00000 122 -6.6019 2.00000 123 -6.3575 2.00000 124 -6.3332 2.00000 125 -6.2397 2.00000 126 -6.2206 2.00000 127 -6.1947 2.00000 128 -6.0763 2.00000 129 -6.0081 2.00000 130 -5.9957 2.00000 131 -5.9661 2.00000 132 -5.9528 2.00000 133 -5.3837 2.00000 134 -5.3323 2.00000 135 -5.2461 2.00000 136 -5.2002 2.00000 137 -4.9594 2.00000 138 -4.9298 2.00000 139 -4.8246 2.00000 140 -4.7567 2.00000 141 -4.4753 2.00000 142 -4.4519 2.00000 143 -4.2921 2.00000 144 -4.2486 2.00000 145 -4.1986 2.00000 146 -4.1650 2.00000 147 -3.8838 2.00000 148 -3.8832 2.00000 149 -3.7110 2.00000 150 -3.7024 2.00000 151 -3.6336 2.00000 152 -3.6304 2.00000 153 -3.4139 2.00000 154 -3.3649 2.00000 155 -2.3744 2.00000 156 -2.3429 2.00000 157 -2.1648 2.00000 158 -2.1142 2.00000 159 -1.8727 1.98862 160 -1.8583 1.96621 161 -1.4016 0.00000 162 -0.6602 0.00000 163 0.0716 0.00000 164 0.2316 0.00000 165 0.4894 0.00000 166 0.9540 0.00000 167 1.2271 0.00000 168 1.5200 0.00000 169 1.6472 0.00000 170 1.8192 0.00000 171 2.1318 0.00000 172 2.3048 0.00000 173 2.4034 0.00000 174 2.4827 0.00000 175 2.6202 0.00000 176 2.7051 0.00000 177 2.7767 0.00000 178 2.8829 0.00000 179 3.0776 0.00000 180 3.1214 0.00000 181 3.2092 0.00000 182 3.2322 0.00000 183 3.3098 0.00000 184 3.3205 0.00000 185 3.3375 0.00000 186 3.4131 0.00000 187 3.4487 0.00000 188 3.6465 0.00000 189 3.7527 0.00000 190 3.8001 0.00000 191 3.8532 0.00000 192 3.9766 0.00000 193 4.0597 0.00000 194 4.1286 0.00000 195 4.1289 0.00000 196 4.3695 0.00000 197 4.4499 0.00000 198 4.5022 0.00000 199 4.5476 0.00000 200 4.6567 0.00000 201 4.7076 0.00000 202 4.7341 0.00000 203 4.8252 0.00000 204 4.8772 0.00000 205 4.8918 0.00000 206 5.0050 0.00000 207 5.0595 0.00000 208 5.1517 0.00000 209 5.1738 0.00000 210 5.3311 0.00000 211 5.3956 0.00000 212 5.4311 0.00000 213 5.4660 0.00000 214 5.5122 0.00000 215 5.5779 0.00000 216 5.5888 0.00000 217 5.6586 0.00000 218 5.8005 0.00000 219 5.8039 0.00000 220 5.8824 0.00000 221 5.9155 0.00000 222 5.9305 0.00000 223 5.9925 0.00000 224 6.0611 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3874 2.00000 2 -28.3874 2.00000 3 -26.4392 2.00000 4 -26.4392 2.00000 5 -25.6420 2.00000 6 -25.6420 2.00000 7 -25.4787 2.00000 8 -25.4787 2.00000 9 -25.1661 2.00000 10 -25.1661 2.00000 11 -25.0269 2.00000 12 -25.0269 2.00000 13 -24.5353 2.00000 14 -24.5353 2.00000 15 -24.3579 2.00000 16 -24.3576 2.00000 17 -24.2447 2.00000 18 -24.2447 2.00000 19 -24.1948 2.00000 20 -24.1948 2.00000 21 -23.9615 2.00000 22 -23.9615 2.00000 23 -23.2955 2.00000 24 -23.2955 2.00000 25 -23.1095 2.00000 26 -23.1095 2.00000 27 -22.1183 2.00000 28 -22.1183 2.00000 29 -21.8076 2.00000 30 -21.8076 2.00000 31 -21.5146 2.00000 32 -21.5146 2.00000 33 -21.1476 2.00000 34 -21.1476 2.00000 35 -20.2951 2.00000 36 -20.2947 2.00000 37 -20.2015 2.00000 38 -20.2013 2.00000 39 -19.9776 2.00000 40 -19.9775 2.00000 41 -14.5635 2.00000 42 -14.5635 2.00000 43 -14.2959 2.00000 44 -14.2959 2.00000 45 -13.4875 2.00000 46 -13.4875 2.00000 47 -13.3715 2.00000 48 -13.3715 2.00000 49 -13.0293 2.00000 50 -13.0293 2.00000 51 -12.8128 2.00000 52 -12.8128 2.00000 53 -12.6847 2.00000 54 -12.6847 2.00000 55 -11.7824 2.00000 56 -11.7824 2.00000 57 -11.5536 2.00000 58 -11.5536 2.00000 59 -11.3816 2.00000 60 -11.3816 2.00000 61 -11.2613 2.00000 62 -11.2613 2.00000 63 -10.9799 2.00000 64 -10.9799 2.00000 65 -10.7479 2.00000 66 -10.7478 2.00000 67 -10.6694 2.00000 68 -10.6694 2.00000 69 -10.5971 2.00000 70 -10.5970 2.00000 71 -10.1934 2.00000 72 -10.1934 2.00000 73 -9.9823 2.00000 74 -9.9823 2.00000 75 -9.9425 2.00000 76 -9.9425 2.00000 77 -9.7497 2.00000 78 -9.7497 2.00000 79 -9.6621 2.00000 80 -9.6621 2.00000 81 -9.6524 2.00000 82 -9.6523 2.00000 83 -9.4678 2.00000 84 -9.4678 2.00000 85 -8.9396 2.00000 86 -8.9396 2.00000 87 -8.6026 2.00000 88 -8.6026 2.00000 89 -8.4736 2.00000 90 -8.4736 2.00000 91 -8.3547 2.00000 92 -8.3547 2.00000 93 -8.3275 2.00000 94 -8.3275 2.00000 95 -8.0910 2.00000 96 -8.0910 2.00000 97 -8.0142 2.00000 98 -8.0142 2.00000 99 -7.9266 2.00000 100 -7.9266 2.00000 101 -7.8642 2.00000 102 -7.8642 2.00000 103 -7.7414 2.00000 104 -7.7414 2.00000 105 -7.6874 2.00000 106 -7.6874 2.00000 107 -7.6169 2.00000 108 -7.6169 2.00000 109 -7.5589 2.00000 110 -7.5589 2.00000 111 -7.4825 2.00000 112 -7.4824 2.00000 113 -7.3560 2.00000 114 -7.3560 2.00000 115 -7.0298 2.00000 116 -7.0297 2.00000 117 -6.8101 2.00000 118 -6.8100 2.00000 119 -6.7097 2.00000 120 -6.7097 2.00000 121 -6.6003 2.00000 122 -6.6001 2.00000 123 -6.3954 2.00000 124 -6.3953 2.00000 125 -6.1476 2.00000 126 -6.1476 2.00000 127 -6.0850 2.00000 128 -6.0849 2.00000 129 -6.0109 2.00000 130 -6.0109 2.00000 131 -5.8964 2.00000 132 -5.8964 2.00000 133 -5.3028 2.00000 134 -5.3028 2.00000 135 -5.2352 2.00000 136 -5.2352 2.00000 137 -4.9620 2.00000 138 -4.9620 2.00000 139 -4.7566 2.00000 140 -4.7566 2.00000 141 -4.4499 2.00000 142 -4.4499 2.00000 143 -4.2807 2.00000 144 -4.2807 2.00000 145 -4.1893 2.00000 146 -4.1892 2.00000 147 -3.8793 2.00000 148 -3.8791 2.00000 149 -3.6972 2.00000 150 -3.6970 2.00000 151 -3.6496 2.00000 152 -3.6494 2.00000 153 -3.3939 2.00000 154 -3.3938 2.00000 155 -2.3621 2.00000 156 -2.3619 2.00000 157 -2.1428 2.00000 158 -2.1425 2.00000 159 -1.8629 1.97564 160 -1.8625 1.97500 161 -1.3447 0.00000 162 -1.3447 0.00000 163 0.3022 0.00000 164 0.3022 0.00000 165 1.1011 0.00000 166 1.1011 0.00000 167 1.2108 0.00000 168 1.2108 0.00000 169 1.7069 0.00000 170 1.7069 0.00000 171 2.0219 0.00000 172 2.0219 0.00000 173 2.4516 0.00000 174 2.4516 0.00000 175 2.6896 0.00000 176 2.6896 0.00000 177 2.9212 0.00000 178 2.9212 0.00000 179 3.0746 0.00000 180 3.0746 0.00000 181 3.1607 0.00000 182 3.1607 0.00000 183 3.2600 0.00000 184 3.2600 0.00000 185 3.3393 0.00000 186 3.3393 0.00000 187 3.5867 0.00000 188 3.5867 0.00000 189 3.6878 0.00000 190 3.6878 0.00000 191 3.9543 0.00000 192 3.9543 0.00000 193 4.2170 0.00000 194 4.2170 0.00000 195 4.2924 0.00000 196 4.2924 0.00000 197 4.4408 0.00000 198 4.4408 0.00000 199 4.5206 0.00000 200 4.5206 0.00000 201 4.7118 0.00000 202 4.7119 0.00000 203 4.8242 0.00000 204 4.8243 0.00000 205 4.9473 0.00000 206 4.9473 0.00000 207 5.0597 0.00000 208 5.0597 0.00000 209 5.1035 0.00000 210 5.1035 0.00000 211 5.3413 0.00000 212 5.3413 0.00000 213 5.4412 0.00000 214 5.4412 0.00000 215 5.5940 0.00000 216 5.5940 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.7204 0.00000 220 5.7204 0.00000 221 5.8485 0.00000 222 5.8485 0.00000 223 5.9060 0.00000 224 5.9060 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3858 2.00000 2 -28.3843 2.00000 3 -26.4392 2.00000 4 -26.4389 2.00000 5 -25.6485 2.00000 6 -25.6279 2.00000 7 -25.4903 2.00000 8 -25.4825 2.00000 9 -25.1681 2.00000 10 -25.1497 2.00000 11 -25.0749 2.00000 12 -25.0062 2.00000 13 -24.6091 2.00000 14 -24.6017 2.00000 15 -24.3573 2.00000 16 -24.3565 2.00000 17 -24.2717 2.00000 18 -24.2634 2.00000 19 -24.1095 2.00000 20 -24.0783 2.00000 21 -23.9754 2.00000 22 -23.9248 2.00000 23 -23.3000 2.00000 24 -23.2960 2.00000 25 -23.1124 2.00000 26 -23.1034 2.00000 27 -22.1151 2.00000 28 -22.1147 2.00000 29 -21.8395 2.00000 30 -21.8292 2.00000 31 -21.5092 2.00000 32 -21.4718 2.00000 33 -21.1730 2.00000 34 -21.1141 2.00000 35 -20.2924 2.00000 36 -20.2863 2.00000 37 -20.2276 2.00000 38 -20.2140 2.00000 39 -19.9885 2.00000 40 -19.9494 2.00000 41 -14.6461 2.00000 42 -14.6255 2.00000 43 -14.3024 2.00000 44 -14.2896 2.00000 45 -13.6315 2.00000 46 -13.5331 2.00000 47 -13.3402 2.00000 48 -13.3242 2.00000 49 -13.0706 2.00000 50 -13.0694 2.00000 51 -12.9319 2.00000 52 -12.8878 2.00000 53 -12.6267 2.00000 54 -12.4630 2.00000 55 -11.7813 2.00000 56 -11.6588 2.00000 57 -11.5836 2.00000 58 -11.5594 2.00000 59 -11.3594 2.00000 60 -11.2617 2.00000 61 -11.1988 2.00000 62 -11.0634 2.00000 63 -10.9957 2.00000 64 -10.9519 2.00000 65 -10.7845 2.00000 66 -10.7395 2.00000 67 -10.7287 2.00000 68 -10.6642 2.00000 69 -10.5474 2.00000 70 -10.4971 2.00000 71 -10.1579 2.00000 72 -10.1029 2.00000 73 -10.0231 2.00000 74 -9.9994 2.00000 75 -9.9574 2.00000 76 -9.9148 2.00000 77 -9.8978 2.00000 78 -9.8223 2.00000 79 -9.6996 2.00000 80 -9.6390 2.00000 81 -9.6222 2.00000 82 -9.5827 2.00000 83 -9.4428 2.00000 84 -9.4073 2.00000 85 -9.0125 2.00000 86 -8.9772 2.00000 87 -8.7094 2.00000 88 -8.6055 2.00000 89 -8.4987 2.00000 90 -8.4983 2.00000 91 -8.4389 2.00000 92 -8.3446 2.00000 93 -8.2385 2.00000 94 -8.1987 2.00000 95 -8.1336 2.00000 96 -8.0479 2.00000 97 -8.0295 2.00000 98 -8.0074 2.00000 99 -7.9939 2.00000 100 -7.9925 2.00000 101 -7.8900 2.00000 102 -7.8647 2.00000 103 -7.7750 2.00000 104 -7.7442 2.00000 105 -7.7269 2.00000 106 -7.6869 2.00000 107 -7.6273 2.00000 108 -7.5673 2.00000 109 -7.5498 2.00000 110 -7.5207 2.00000 111 -7.4897 2.00000 112 -7.4485 2.00000 113 -7.4052 2.00000 114 -7.3292 2.00000 115 -7.0953 2.00000 116 -6.9839 2.00000 117 -6.8818 2.00000 118 -6.7471 2.00000 119 -6.6971 2.00000 120 -6.6956 2.00000 121 -6.6142 2.00000 122 -6.5400 2.00000 123 -6.4174 2.00000 124 -6.2607 2.00000 125 -6.2297 2.00000 126 -6.2173 2.00000 127 -6.1850 2.00000 128 -6.1270 2.00000 129 -6.0085 2.00000 130 -5.9995 2.00000 131 -5.9642 2.00000 132 -5.9457 2.00000 133 -5.4133 2.00000 134 -5.2947 2.00000 135 -5.2345 2.00000 136 -5.1799 2.00000 137 -4.9420 2.00000 138 -4.9308 2.00000 139 -4.8273 2.00000 140 -4.7884 2.00000 141 -4.5001 2.00000 142 -4.4079 2.00000 143 -4.3181 2.00000 144 -4.2574 2.00000 145 -4.1893 2.00000 146 -4.1566 2.00000 147 -3.8867 2.00000 148 -3.8726 2.00000 149 -3.7433 2.00000 150 -3.6756 2.00000 151 -3.6530 2.00000 152 -3.6330 2.00000 153 -3.3972 2.00000 154 -3.3668 2.00000 155 -2.3910 2.00000 156 -2.3389 2.00000 157 -2.1698 2.00000 158 -2.1010 2.00000 159 -1.8688 1.98443 160 -1.8582 1.96594 161 -1.1092 0.00000 162 -1.0202 0.00000 163 -0.0565 0.00000 164 0.0699 0.00000 165 0.7856 0.00000 166 0.9913 0.00000 167 1.4174 0.00000 168 1.5607 0.00000 169 1.8441 0.00000 170 1.8901 0.00000 171 2.0376 0.00000 172 2.0786 0.00000 173 2.5098 0.00000 174 2.5289 0.00000 175 2.5972 0.00000 176 2.7392 0.00000 177 2.8034 0.00000 178 2.8092 0.00000 179 2.9975 0.00000 180 3.0374 0.00000 181 3.1669 0.00000 182 3.1924 0.00000 183 3.2475 0.00000 184 3.3052 0.00000 185 3.3446 0.00000 186 3.3492 0.00000 187 3.5975 0.00000 188 3.6108 0.00000 189 3.6851 0.00000 190 3.7078 0.00000 191 3.8147 0.00000 192 3.8222 0.00000 193 4.0928 0.00000 194 4.1691 0.00000 195 4.2904 0.00000 196 4.3048 0.00000 197 4.4067 0.00000 198 4.4666 0.00000 199 4.5670 0.00000 200 4.6243 0.00000 201 4.7000 0.00000 202 4.8338 0.00000 203 4.8480 0.00000 204 4.9426 0.00000 205 4.9612 0.00000 206 4.9714 0.00000 207 5.0246 0.00000 208 5.1669 0.00000 209 5.2378 0.00000 210 5.3069 0.00000 211 5.4074 0.00000 212 5.4103 0.00000 213 5.4722 0.00000 214 5.5109 0.00000 215 5.5767 0.00000 216 5.6196 0.00000 217 5.6777 0.00000 218 5.6818 0.00000 219 5.7653 0.00000 220 5.8252 0.00000 221 5.8485 0.00000 222 5.8901 0.00000 223 5.9825 0.00000 224 5.9896 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.959 -0.003 0.012 -0.007 -0.005 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.005 10.348 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.563 -0.001 -0.002 -0.003 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.041 0.009 -0.041 0.018 -0.002 0.005 -0.003 0.008 0.016 -0.011 -0.017 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.016 -0.001 -0.005 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.008 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.022 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289216 Edisp (eV): -5.27955 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78885.94953 79139.71219-85695.95595 -343.88964 474.60272 182.35063 Hartree 83661.49123 83946.73894-78003.46473 -147.45566 223.46779 132.34150 E(xc) -1470.18619 -1470.13396 -1473.37565 -0.92795 1.31982 0.33628 Local ************************159340.05348 445.74968 -641.44255 -312.30303 n-local -843.53069 -836.50721 -854.76447 -2.86443 1.89301 0.72596 augment 206.39188 209.95652 219.60256 2.95429 -3.69333 -0.02094 Kinetic 6057.50254 6094.53787 6257.79895 46.53802 -55.53207 -3.27842 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72555 -6.67186 -5.84444 0.03918 0.09780 -0.03028 ------------------------------------------------------------------------------------- Total 3.19672 -2.09706 -3.21159 0.14349 0.71319 0.12171 in kB 2.75942 -1.81018 -2.77226 0.12386 0.61562 0.10506 external pressure = -0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.284E+01 0.540E+00 0.147E+03 -.215E+01 -.237E+00 -.148E+03 -.634E+00 -.339E+00 0.140E+01 0.493E-04 0.649E-03 0.103E-02 0.284E+01 0.541E+00 0.147E+03 -.215E+01 -.237E+00 -.148E+03 -.634E+00 -.339E+00 0.140E+01 0.177E-03 0.145E-04 0.101E-02 0.788E+00 -.189E+01 -.277E+03 -.112E+01 0.133E+01 0.276E+03 0.324E+00 0.574E+00 0.112E+01 0.251E-03 0.258E-03 -.433E-03 0.788E+00 -.189E+01 -.277E+03 -.112E+01 0.133E+01 0.276E+03 0.324E+00 0.574E+00 0.112E+01 0.253E-03 0.245E-03 -.437E-03 -.719E+01 -.105E+02 -.291E+03 0.572E+01 0.120E+02 0.285E+03 0.141E+01 -.132E+01 0.543E+01 -.134E-02 -.202E-02 0.599E-02 0.801E+01 0.412E+01 0.992E+03 -.933E+01 -.671E+01 -.999E+03 0.118E+01 0.275E+01 0.644E+01 0.662E-02 0.428E-02 -.475E-02 -.719E+01 -.105E+02 -.291E+03 0.572E+01 0.120E+02 0.285E+03 0.141E+01 -.132E+01 0.543E+01 -.136E-02 -.212E-02 0.588E-02 0.801E+01 0.412E+01 0.992E+03 -.933E+01 -.671E+01 -.999E+03 0.118E+01 0.275E+01 0.644E+01 0.641E-02 0.423E-02 -.559E-03 -.185E+03 0.105E+03 -.186E+03 0.220E+03 -.126E+03 0.176E+03 -.352E+02 0.209E+02 0.991E+01 0.227E-03 0.535E-02 0.826E-02 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.179E+03 -.114E+04 0.328E+02 -.274E+02 0.168E+02 0.800E-03 -.117E-01 -.658E-02 -.185E+03 0.105E+03 -.186E+03 0.220E+03 -.126E+03 0.176E+03 -.352E+02 0.209E+02 0.991E+01 0.215E-03 0.538E-02 0.841E-02 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.179E+03 -.114E+04 0.328E+02 -.274E+02 0.168E+02 0.339E-02 -.157E-01 -.666E-02 -.306E+02 -.961E+02 -.843E+03 0.344E+02 0.108E+03 0.874E+03 -.378E+01 -.121E+02 -.315E+02 0.647E-02 0.186E-02 0.119E-01 -.978E+01 0.231E+03 0.126E+04 0.118E+02 -.273E+03 -.130E+04 -.206E+01 0.414E+02 0.344E+02 0.580E-02 0.162E-02 0.111E-01 -.306E+02 -.961E+02 -.843E+03 0.344E+02 0.108E+03 0.874E+03 -.378E+01 -.121E+02 -.315E+02 0.646E-02 0.180E-02 0.119E-01 -.978E+01 0.231E+03 0.126E+04 0.118E+02 -.273E+03 -.130E+04 -.206E+01 0.414E+02 0.344E+02 0.588E-02 -.272E-02 0.963E-02 0.960E+01 -.189E+03 0.608E+02 -.122E+02 0.227E+03 -.938E+02 0.263E+01 -.381E+02 0.330E+02 0.202E-02 0.963E-02 0.182E-01 0.593E+02 0.101E+03 0.487E+03 -.645E+02 -.114E+03 -.457E+03 0.508E+01 0.130E+02 -.294E+02 0.224E-02 0.276E-02 0.409E-02 0.960E+01 -.189E+03 0.608E+02 -.122E+02 0.227E+03 -.938E+02 0.263E+01 -.381E+02 0.330E+02 0.198E-02 0.933E-02 0.182E-01 0.593E+02 0.101E+03 0.487E+03 -.645E+02 -.114E+03 -.457E+03 0.508E+01 0.130E+02 -.294E+02 0.152E-02 0.438E-03 0.874E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.334E+02 0.275E+02 0.567E+01 0.718E-02 0.297E-02 0.123E-01 -.238E+03 -.101E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.193E+02 0.727E+01 -.174E-01 -.114E-01 -.520E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.334E+02 0.275E+02 0.567E+01 0.716E-02 0.295E-02 0.122E-01 -.238E+03 -.101E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.193E+02 0.727E+01 -.145E-01 -.888E-02 -.434E-02 -.121E+02 -.229E+02 0.216E+03 0.182E+01 0.235E+02 -.254E+03 0.102E+02 -.639E+00 0.380E+02 -.650E-02 -.120E-01 0.122E-01 0.179E+02 0.361E+02 0.591E+03 -.958E+01 -.470E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 0.125E-02 -.522E-02 -.927E-02 -.121E+02 -.229E+02 0.216E+03 0.182E+01 0.235E+02 -.254E+03 0.102E+02 -.639E+00 0.380E+02 -.663E-02 -.126E-01 0.126E-01 0.179E+02 0.361E+02 0.591E+03 -.958E+01 -.470E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 0.293E-02 -.853E-02 -.979E-02 -.370E+02 0.315E+02 0.762E+02 0.745E+02 -.386E+02 -.572E+02 -.374E+02 0.713E+01 -.190E+02 -.155E-01 0.187E-01 0.961E-03 0.501E+02 -.572E+02 0.760E+03 -.745E+02 0.666E+02 -.751E+03 0.244E+02 -.931E+01 -.910E+01 -.481E-02 -.182E-01 0.727E-02 -.370E+02 0.315E+02 0.762E+02 0.745E+02 -.386E+02 -.572E+02 -.374E+02 0.713E+01 -.190E+02 -.157E-01 0.194E-01 0.662E-03 0.501E+02 -.572E+02 0.760E+03 -.745E+02 0.666E+02 -.751E+03 0.244E+02 -.931E+01 -.910E+01 -.351E-02 -.138E-01 0.707E-02 0.531E+02 -.287E+02 0.178E+03 -.741E+02 0.409E+02 -.149E+03 0.210E+02 -.122E+02 -.292E+02 0.198E-02 -.106E-01 0.919E-02 -.587E+02 -.815E+01 0.510E+03 0.442E+02 -.619E+01 -.485E+03 0.145E+02 0.143E+02 -.256E+02 -.378E-04 -.276E-03 -.745E-02 0.531E+02 -.287E+02 0.178E+03 -.741E+02 0.409E+02 -.149E+03 0.210E+02 -.122E+02 -.292E+02 0.200E-02 -.111E-01 0.758E-02 -.587E+02 -.815E+01 0.510E+03 0.442E+02 -.619E+01 -.485E+03 0.145E+02 0.143E+02 -.256E+02 0.113E-02 -.412E-03 -.557E-02 0.805E+01 0.561E+00 -.747E+03 -.255E+02 0.359E+00 0.774E+03 0.175E+02 -.912E+00 -.271E+02 0.133E-01 -.183E-02 0.406E-02 0.185E+02 0.552E+01 -.108E+04 -.362E+02 0.131E+02 0.111E+04 0.178E+02 -.186E+02 -.274E+02 -.281E-02 -.903E-02 -.128E-03 0.805E+01 0.561E+00 -.747E+03 -.255E+02 0.359E+00 0.774E+03 0.175E+02 -.912E+00 -.271E+02 0.133E-01 -.188E-02 0.409E-02 0.185E+02 0.552E+01 -.108E+04 -.362E+02 0.131E+02 0.111E+04 0.178E+02 -.186E+02 -.274E+02 -.279E-02 -.902E-02 -.151E-03 0.247E+01 0.987E+00 -.799E+03 0.123E+02 0.154E+01 0.826E+03 -.148E+02 -.249E+01 -.271E+02 0.939E-02 0.753E-02 0.166E-02 -.321E+02 0.181E+02 -.107E+04 0.673E+02 -.990E+01 0.108E+04 -.352E+02 -.818E+01 -.150E+02 -.985E-02 0.131E-01 -.165E-02 0.247E+01 0.987E+00 -.799E+03 0.123E+02 0.154E+01 0.826E+03 -.148E+02 -.249E+01 -.271E+02 0.938E-02 0.757E-02 0.164E-02 -.321E+02 0.181E+02 -.107E+04 0.673E+02 -.990E+01 0.108E+04 -.352E+02 -.818E+01 -.150E+02 -.986E-02 0.131E-01 -.163E-02 -.246E+02 -.438E+02 -.109E+04 0.456E+02 0.549E+02 0.106E+04 -.211E+02 -.110E+02 0.350E+02 0.674E-02 -.552E-02 -.123E-01 0.438E+01 -.890E+01 -.415E+03 -.311E+01 0.202E+02 0.441E+03 -.121E+01 -.113E+02 -.261E+02 0.108E-02 0.166E-02 0.945E-02 -.246E+02 -.438E+02 -.109E+04 0.456E+02 0.549E+02 0.106E+04 -.211E+02 -.110E+02 0.350E+02 0.674E-02 -.551E-02 -.123E-01 0.438E+01 -.890E+01 -.415E+03 -.311E+01 0.202E+02 0.441E+03 -.121E+01 -.113E+02 -.261E+02 0.107E-02 0.174E-02 0.955E-02 0.134E+02 -.444E+02 -.308E+02 -.156E+02 0.498E+02 0.365E+02 0.221E+01 -.552E+01 -.570E+01 -.260E-03 -.159E-03 0.184E-02 0.210E+01 0.156E+02 0.175E+03 -.280E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 -.505E-03 0.826E-03 0.609E-03 0.134E+02 -.444E+02 -.308E+02 -.156E+02 0.498E+02 0.365E+02 0.221E+01 -.552E+01 -.570E+01 -.268E-03 -.199E-03 0.190E-02 0.210E+01 0.156E+02 0.175E+03 -.280E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 0.134E-03 -.423E-04 0.167E-03 -.459E+02 0.345E+02 -.110E+01 0.516E+02 -.394E+02 0.431E+01 -.574E+01 0.495E+01 -.317E+01 -.125E-03 -.251E-03 0.149E-02 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.182E+01 0.744E-04 0.319E-03 -.574E-03 -.459E+02 0.345E+02 -.110E+01 0.516E+02 -.394E+02 0.431E+01 -.574E+01 0.495E+01 -.317E+01 -.149E-03 -.348E-03 0.151E-02 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.182E+01 0.285E-03 -.344E-03 -.195E-03 0.517E+02 0.539E+02 0.500E+02 -.575E+02 -.595E+02 -.524E+02 0.573E+01 0.560E+01 0.245E+01 -.174E-03 0.117E-02 0.148E-02 -.361E+02 -.227E+02 0.115E+03 0.422E+02 0.264E+02 -.114E+03 -.620E+01 -.367E+01 -.533E+00 0.109E-03 -.506E-03 0.387E-03 0.517E+02 0.539E+02 0.500E+02 -.575E+02 -.595E+02 -.524E+02 0.573E+01 0.560E+01 0.245E+01 -.201E-03 0.131E-02 0.146E-02 -.361E+02 -.227E+02 0.115E+03 0.422E+02 0.264E+02 -.114E+03 -.620E+01 -.367E+01 -.533E+00 0.484E-03 0.104E-03 0.230E-04 0.326E+02 -.590E+02 0.247E+02 -.360E+02 0.663E+02 -.255E+02 0.342E+01 -.729E+01 0.896E+00 0.420E-03 -.130E-02 0.129E-02 -.102E+02 0.248E+02 0.191E+03 0.110E+02 -.306E+02 -.195E+03 -.733E+00 0.574E+01 0.458E+01 -.483E-03 -.126E-02 -.889E-04 0.326E+02 -.590E+02 0.247E+02 -.360E+02 0.663E+02 -.255E+02 0.342E+01 -.729E+01 0.896E+00 0.397E-03 -.123E-02 0.116E-02 -.102E+02 0.248E+02 0.191E+03 0.110E+02 -.306E+02 -.195E+03 -.733E+00 0.574E+01 0.458E+01 -.123E-03 -.901E-04 0.163E-05 -.678E+02 -.139E+02 0.681E+02 0.751E+02 0.145E+02 -.706E+02 -.743E+01 -.628E+00 0.252E+01 0.336E-03 -.498E-03 0.965E-03 -.152E+01 -.259E+01 0.160E+03 -.162E+01 0.309E+01 -.165E+03 0.310E+01 -.498E+00 0.468E+01 -.436E-03 -.115E-03 -.651E-03 -.678E+02 -.139E+02 0.681E+02 0.751E+02 0.145E+02 -.706E+02 -.743E+01 -.628E+00 0.252E+01 0.278E-03 -.627E-03 0.653E-03 -.152E+01 -.259E+01 0.160E+03 -.162E+01 0.309E+01 -.165E+03 0.310E+01 -.498E+00 0.468E+01 0.152E-03 -.124E-03 0.266E-04 0.300E+02 0.291E+02 0.825E+02 -.323E+02 -.332E+02 -.864E+02 0.226E+01 0.407E+01 0.389E+01 0.395E-03 -.458E-03 0.998E-03 -.609E+02 -.367E+02 0.110E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.414E+01 0.140E+01 -.309E-03 -.210E-03 -.111E-03 0.300E+02 0.291E+02 0.825E+02 -.323E+02 -.332E+02 -.864E+02 0.226E+01 0.407E+01 0.389E+01 0.437E-03 -.450E-03 0.531E-03 -.609E+02 -.367E+02 0.110E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.414E+01 0.140E+01 -.271E-03 -.868E-04 0.981E-04 0.422E+01 -.174E+02 -.439E+02 -.549E+01 0.214E+02 0.387E+02 0.126E+01 -.403E+01 0.531E+01 0.160E-03 -.181E-03 0.701E-03 0.154E+02 0.660E+02 -.153E+03 -.160E+02 -.735E+02 0.151E+03 0.582E+00 0.746E+01 0.199E+01 0.190E-03 0.104E-03 -.188E-03 0.422E+01 -.174E+02 -.439E+02 -.549E+01 0.214E+02 0.387E+02 0.126E+01 -.403E+01 0.531E+01 0.158E-03 -.189E-03 0.712E-03 0.154E+02 0.660E+02 -.153E+03 -.160E+02 -.735E+02 0.151E+03 0.582E+00 0.746E+01 0.199E+01 0.191E-03 0.105E-03 -.194E-03 -.494E+02 0.136E+02 -.992E+02 0.556E+02 -.175E+02 0.977E+02 -.614E+01 0.382E+01 0.156E+01 -.392E-03 0.416E-03 0.653E-03 -.482E+02 -.165E+02 -.142E+03 0.541E+02 0.187E+02 0.138E+03 -.587E+01 -.219E+01 0.355E+01 -.308E-04 -.259E-03 -.306E-03 -.494E+02 0.136E+02 -.992E+02 0.556E+02 -.175E+02 0.977E+02 -.614E+01 0.382E+01 0.156E+01 -.392E-03 0.404E-03 0.657E-03 -.482E+02 -.165E+02 -.142E+03 0.541E+02 0.187E+02 0.138E+03 -.587E+01 -.219E+01 0.355E+01 -.319E-04 -.261E-03 -.309E-03 0.420E+02 0.181E+02 -.109E+03 -.476E+02 -.221E+02 0.108E+03 0.558E+01 0.397E+01 0.149E+01 -.563E-03 -.322E-03 0.228E-03 0.724E+02 -.299E+02 -.194E+03 -.800E+02 0.332E+02 0.195E+03 0.758E+01 -.325E+01 -.110E+01 0.318E-03 0.257E-03 -.840E-03 0.420E+02 0.181E+02 -.109E+03 -.476E+02 -.221E+02 0.108E+03 0.558E+01 0.397E+01 0.149E+01 -.563E-03 -.312E-03 0.225E-03 0.724E+02 -.299E+02 -.194E+03 -.800E+02 0.332E+02 0.195E+03 0.758E+01 -.325E+01 -.110E+01 0.318E-03 0.258E-03 -.838E-03 -.334E+01 -.159E+02 -.501E+02 0.437E+01 0.198E+02 0.449E+02 -.105E+01 -.396E+01 0.531E+01 0.447E-03 0.484E-03 0.674E-03 0.120E+01 0.527E+02 -.134E+03 -.245E+01 -.590E+02 0.130E+03 0.124E+01 0.625E+01 0.365E+01 -.511E-03 -.510E-03 -.102E-02 -.334E+01 -.159E+02 -.501E+02 0.437E+01 0.198E+02 0.449E+02 -.105E+01 -.396E+01 0.531E+01 0.445E-03 0.493E-03 0.661E-03 0.120E+01 0.527E+02 -.134E+03 -.245E+01 -.590E+02 0.130E+03 0.124E+01 0.625E+01 0.365E+01 -.512E-03 -.510E-03 -.101E-02 0.671E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.302E+01 -.449E-03 0.174E-03 -.113E-02 0.377E+02 0.493E+01 -.505E+01 -.443E+02 -.597E+01 0.825E+00 0.660E+01 0.102E+01 0.422E+01 -.336E-03 0.426E-04 0.123E-02 0.671E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.302E+01 -.450E-03 0.175E-03 -.113E-02 0.377E+02 0.493E+01 -.505E+01 -.443E+02 -.597E+01 0.825E+00 0.660E+01 0.102E+01 0.422E+01 -.340E-03 0.588E-04 0.125E-02 -.273E+02 0.524E+02 -.242E+03 0.300E+02 -.582E+02 0.247E+03 -.271E+01 0.578E+01 -.558E+01 0.629E-03 -.268E-03 -.148E-02 -.319E+02 0.211E+02 -.796E+01 0.381E+02 -.237E+02 0.410E+01 -.621E+01 0.257E+01 0.387E+01 0.425E-03 0.900E-05 0.140E-02 -.273E+02 0.524E+02 -.242E+03 0.300E+02 -.582E+02 0.247E+03 -.271E+01 0.578E+01 -.558E+01 0.629E-03 -.269E-03 -.148E-02 -.319E+02 0.211E+02 -.796E+01 0.381E+02 -.237E+02 0.410E+01 -.621E+01 0.257E+01 0.387E+01 0.425E-03 -.428E-05 0.137E-02 ----------------------------------------------------------------------------------------------- 0.229E+02 0.492E+02 0.118E+03 -.206E-12 -.291E-12 -.795E-11 -.230E+02 -.492E+02 -.118E+03 0.227E-01 -.481E-01 0.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19175 -0.09950 15.12696 0.064596 -0.028004 -0.031727 3.41348 4.85080 15.12696 0.064596 -0.028004 -0.031727 6.95853 9.12050 21.19350 -0.010519 -0.008675 -0.026857 3.35330 4.17020 21.19350 -0.010519 -0.008675 -0.026857 3.19351 8.17446 18.94154 -0.058028 0.202007 -0.090686 3.82344 1.57074 12.61450 -0.139467 0.172523 0.178572 6.79875 3.22417 18.94154 -0.058028 0.202007 -0.090686 0.21820 6.52104 12.61450 -0.139467 0.172523 0.178572 0.83796 2.43487 18.73505 0.078082 -0.053733 -0.006475 6.34641 7.49098 12.34016 0.039640 -0.100071 0.011258 4.44320 7.38517 18.73505 0.078082 -0.053733 -0.006475 2.74118 2.54068 12.34016 0.039640 -0.100071 0.011258 3.28414 8.79618 20.36928 -0.005581 -0.038116 -0.015616 3.87794 0.44252 11.72330 -0.023895 -0.120703 -0.080805 6.88937 3.84589 20.36928 -0.005581 -0.038116 -0.015616 0.27270 5.39282 11.72330 -0.023895 -0.120703 -0.080805 3.05509 9.25747 17.99134 0.028958 -0.114027 0.101273 3.59319 1.01826 14.08055 -0.016905 -0.013912 -0.131906 6.66033 4.30718 17.99134 0.028958 -0.114027 0.101273 -0.01204 5.96855 14.08055 -0.016905 -0.013912 -0.131906 2.04359 7.23827 18.95118 -0.032443 -0.034187 -0.004039 5.13763 2.31209 12.69437 0.121646 0.052749 -0.006096 5.64882 2.28798 18.95118 -0.032443 -0.034187 -0.004039 1.53240 7.26239 12.69437 0.121646 0.052749 -0.006096 1.21938 0.70942 16.46728 -0.062023 0.031382 0.018231 5.39285 8.86008 14.25894 -0.038590 0.023802 0.071976 4.82461 5.65972 16.46728 -0.062023 0.031382 0.018231 1.78762 3.90978 14.25894 -0.038590 0.023802 0.071976 1.95400 5.11628 16.72932 0.070331 0.016045 0.037645 4.86254 4.68568 13.79256 0.034970 0.076164 0.057120 5.55924 0.16598 16.72932 0.070331 0.016045 0.037645 1.25731 9.63598 13.79256 0.034970 0.076164 0.057120 0.52173 7.77739 15.86028 0.070119 0.024108 0.003511 6.63445 1.92884 14.69113 0.068082 0.000267 0.041573 4.12696 2.82709 15.86028 0.070119 0.024108 0.003511 3.02922 6.87914 14.69113 0.068082 0.000267 0.041573 1.23743 0.63914 20.59352 -0.019188 -0.010318 -0.028627 1.30881 7.91238 21.93065 0.016173 0.005197 0.010943 4.84267 5.58943 20.59352 -0.019188 -0.010318 -0.028627 4.91404 2.96208 21.93065 0.016173 0.005197 0.010943 1.75336 5.42656 20.77837 0.000157 0.037433 -0.028749 1.96961 2.80210 22.07540 0.005376 0.013152 0.035205 5.35860 0.47627 20.77837 0.000157 0.037433 -0.028749 5.57484 7.75239 22.07540 0.005376 0.013152 0.035205 3.46424 5.07903 23.13829 -0.074104 0.081477 -0.048456 3.26085 3.25164 19.42540 0.063283 0.000784 -0.035989 7.06947 0.12874 23.13829 -0.074104 0.081477 -0.048456 6.86608 8.20194 19.42540 0.063283 0.000784 -0.035989 0.96810 1.34932 17.16078 0.018918 -0.055530 -0.066685 5.70410 8.34002 13.42151 0.030674 -0.020084 -0.046862 4.57333 6.29962 17.16078 0.018918 -0.055530 -0.066685 2.09887 3.38972 13.42151 0.030674 -0.020084 -0.046862 1.89714 0.12912 16.86829 -0.019736 0.035252 0.009705 4.70336 9.53753 14.00140 0.016788 -0.011824 -0.009254 5.50238 5.07941 16.86829 -0.019736 0.035252 0.009705 1.09813 4.58724 14.00140 0.016788 -0.011824 -0.009254 1.27390 4.48004 16.44109 -0.075204 -0.011313 -0.022623 5.73055 5.18237 13.86064 -0.069635 -0.046332 -0.002670 4.87913 9.43033 16.44109 -0.075204 -0.011313 -0.022623 2.12532 0.23208 13.86064 -0.069635 -0.046332 -0.002670 1.52127 5.99158 16.61087 -0.025444 0.021409 0.004824 4.97721 3.90139 13.18353 0.010251 -0.002221 -0.018940 5.12650 1.04129 16.61087 -0.025444 0.021409 0.004824 1.37198 8.85168 13.18353 0.010251 -0.002221 -0.018940 1.45520 7.85193 15.53993 -0.105188 -0.027538 0.004986 6.06030 2.03436 13.82542 -0.050680 -0.008974 -0.053145 5.06044 2.90163 15.53993 -0.105188 -0.027538 0.004986 2.45507 6.98465 13.82542 -0.050680 -0.008974 -0.053145 0.16433 7.08213 15.17820 0.031128 0.002567 0.000548 0.24820 2.43324 14.51091 0.029926 -0.006240 0.006124 3.76957 2.13183 15.17820 0.031128 0.002567 0.000548 3.85343 7.38353 14.51091 0.029926 -0.006240 0.006124 1.05649 1.24115 19.79466 -0.014201 -0.056322 0.027045 1.24156 6.95970 21.66327 -0.003216 0.014736 -0.007342 4.66172 6.19145 19.79466 -0.014201 -0.056322 0.027045 4.84680 2.00940 21.66327 -0.003216 0.014736 -0.007342 2.06469 0.12317 20.37186 -0.016051 -0.025160 0.017327 2.12457 8.20654 21.42302 0.004991 0.002887 0.005721 5.66993 5.07346 20.37186 -0.016051 -0.025160 0.017327 5.72981 3.25624 21.42302 0.004991 0.002887 0.005721 0.95272 4.85631 20.55127 -0.021176 -0.003361 0.006691 1.07807 3.17597 22.19642 0.030478 0.020723 -0.061983 4.55796 -0.09399 20.55127 -0.021176 -0.003361 0.006691 4.68330 8.12627 22.19642 0.030478 0.020723 -0.061983 1.90482 6.02943 19.97126 0.002999 -0.010666 0.046694 1.78268 1.95734 21.56916 0.004950 -0.010132 0.007310 5.51006 1.07914 19.97126 0.002999 -0.010666 0.046694 5.38792 6.90763 21.56916 0.004950 -0.010132 0.007310 2.68760 5.53403 23.50847 0.033631 0.000237 -0.010686 2.44009 3.11725 18.89365 0.016492 -0.003647 0.023151 6.29284 0.58373 23.50847 0.033631 0.000237 -0.010686 6.04532 8.06754 18.89365 0.016492 -0.003647 0.023151 0.14477 -0.52697 23.79632 0.030821 -0.063410 0.063229 0.44486 7.87070 18.92568 -0.042185 0.049598 0.045557 3.75000 4.42333 23.79632 0.030821 -0.063410 0.063229 4.05009 2.92041 18.92568 -0.042185 0.049598 0.045557 ----------------------------------------------------------------------------------- total drift: 0.002352 0.003892 -0.000691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6284061317 eV energy without entropy= -504.6205325337 energy(sigma->0) = -504.62446933 d Force =-0.7502875E-03[-0.416E-02, 0.266E-02] d Energy =-0.6550020E-03-0.953E-04 d Force = 0.1787954E+02[ 0.181E+02, 0.177E+02] d Ewald = 0.1787990E+02-0.357E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7587488E-02 (-0.5971291E+00) number of electron 320.0000004 magnetization augmentation part 24.2863679 magnetization free energy = -0.499341274276E+03 energy without entropy= -0.499331759677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1165114E-01 (-0.1267031E-01) number of electron 320.0000004 magnetization augmentation part 24.2973353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 0.8991 free energy = -0.499352925414E+03 energy without entropy= -0.499347484682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1540470E-03 (-0.3449556E-03) number of electron 320.0000004 magnetization augmentation part 24.2744946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7788 1.0284 0.5293 free energy = -0.499352771367E+03 energy without entropy= -0.499339480995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4227839E-03 (-0.1730859E-03) number of electron 320.0000004 magnetization augmentation part 24.2960245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 1.9622 0.9630 0.2994 free energy = -0.499352348583E+03 energy without entropy= -0.499347645098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4682218E-03 (-0.1129386E-03) number of electron 320.0000004 magnetization augmentation part 24.2892156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 2.2188 1.0020 1.0020 0.3071 free energy = -0.499351880361E+03 energy without entropy= -0.499344683856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2178547E-04 (-0.3153140E-04) number of electron 320.0000004 magnetization augmentation part 24.2867933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 2.3014 0.3088 1.1274 1.1274 0.7305 free energy = -0.499351858576E+03 energy without entropy= -0.499343351864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4417561E-06 (-0.9046146E-05) number of electron 320.0000004 magnetization augmentation part 24.2867933 magnetization free energy = -0.499351859018E+03 energy without entropy= -0.499343390763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5580 2 -41.5579 3 -44.6078 4 -44.6078 5 -99.9437 6 -95.9589 7 -99.9437 8 -95.9594 9 -79.7426 10 -75.6198 11 -79.7426 12 -75.6181 13 -79.9629 14 -75.2582 15 -79.9629 16 -75.2605 17 -79.2634 18 -76.0972 19 -79.2634 20 -76.0973 21 -79.6269 22 -75.8952 23 -79.6269 24 -75.8968 25 -78.3828 26 -77.0296 27 -78.3828 28 -77.0296 29 -78.5469 30 -76.5354 31 -78.5469 32 -76.5355 33 -77.4864 34 -77.3132 35 -77.4864 36 -77.3133 37 -80.6660 38 -80.6671 39 -80.6660 40 -80.6671 41 -80.5498 42 -80.8226 43 -80.5498 44 -80.8226 45 -81.7350 46 -79.8650 47 -81.7350 48 -79.8650 49 -42.3128 50 -39.4733 51 -42.3128 52 -39.4730 53 -42.1353 54 -40.2827 55 -42.1353 56 -40.2828 57 -42.3794 58 -39.7584 59 -42.3794 60 -39.7583 61 -42.1288 62 -39.6849 63 -42.1288 64 -39.6853 65 -41.2409 66 -39.6384 67 -41.2408 68 -39.6387 69 -40.0317 70 -41.0528 71 -40.0316 72 -41.0529 73 -43.4929 74 -44.1836 75 -43.4929 76 -44.1836 77 -43.9483 78 -43.8952 79 -43.9483 80 -43.8952 81 -43.6389 82 -44.8800 83 -43.6389 84 -44.8800 85 -43.4148 86 -43.8954 87 -43.4148 88 -43.8954 89 -45.6134 90 -43.2434 91 -45.6134 92 -43.2434 93 -45.5147 94 -43.1467 95 -45.5147 96 -43.1467 E-fermi : -1.7852 XC(G=0): -4.2928 alpha+bet : -3.1374 Fermi energy: -1.7852489535 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3940 2.00000 2 -28.3762 2.00000 3 -26.4341 2.00000 4 -26.4264 2.00000 5 -25.6776 2.00000 6 -25.6228 2.00000 7 -25.4605 2.00000 8 -25.4230 2.00000 9 -25.3134 2.00000 10 -25.1314 2.00000 11 -24.9941 2.00000 12 -24.9922 2.00000 13 -24.5413 2.00000 14 -24.5385 2.00000 15 -24.3689 2.00000 16 -24.3478 2.00000 17 -24.2423 2.00000 18 -24.2179 2.00000 19 -24.2018 2.00000 20 -24.2015 2.00000 21 -24.0239 2.00000 22 -23.9122 2.00000 23 -23.3073 2.00000 24 -23.2920 2.00000 25 -23.1178 2.00000 26 -23.1084 2.00000 27 -22.1300 2.00000 28 -22.1263 2.00000 29 -21.8058 2.00000 30 -21.8046 2.00000 31 -21.5608 2.00000 32 -21.4801 2.00000 33 -21.1997 2.00000 34 -21.0998 2.00000 35 -20.3078 2.00000 36 -20.2665 2.00000 37 -20.2293 2.00000 38 -20.1918 2.00000 39 -20.0256 2.00000 40 -19.9453 2.00000 41 -14.7189 2.00000 42 -14.3117 2.00000 43 -14.2803 2.00000 44 -14.2753 2.00000 45 -13.7423 2.00000 46 -13.6079 2.00000 47 -13.2808 2.00000 48 -13.2640 2.00000 49 -13.1358 2.00000 50 -12.9207 2.00000 51 -12.8707 2.00000 52 -12.7305 2.00000 53 -12.6616 2.00000 54 -12.5688 2.00000 55 -11.9677 2.00000 56 -11.7802 2.00000 57 -11.6034 2.00000 58 -11.4918 2.00000 59 -11.4806 2.00000 60 -11.3497 2.00000 61 -11.2798 2.00000 62 -11.1023 2.00000 63 -11.0232 2.00000 64 -11.0021 2.00000 65 -10.8071 2.00000 66 -10.8003 2.00000 67 -10.6431 2.00000 68 -10.6058 2.00000 69 -10.4777 2.00000 70 -10.4207 2.00000 71 -10.3081 2.00000 72 -10.1493 2.00000 73 -10.0324 2.00000 74 -9.9998 2.00000 75 -9.9602 2.00000 76 -9.9527 2.00000 77 -9.9206 2.00000 78 -9.7403 2.00000 79 -9.6671 2.00000 80 -9.6638 2.00000 81 -9.6489 2.00000 82 -9.5188 2.00000 83 -9.5143 2.00000 84 -9.3798 2.00000 85 -9.1397 2.00000 86 -8.7735 2.00000 87 -8.6645 2.00000 88 -8.5792 2.00000 89 -8.5188 2.00000 90 -8.4097 2.00000 91 -8.3834 2.00000 92 -8.3266 2.00000 93 -8.3195 2.00000 94 -8.2575 2.00000 95 -8.1186 2.00000 96 -8.1161 2.00000 97 -8.0353 2.00000 98 -8.0026 2.00000 99 -7.9427 2.00000 100 -7.8672 2.00000 101 -7.8499 2.00000 102 -7.8022 2.00000 103 -7.7956 2.00000 104 -7.7291 2.00000 105 -7.7210 2.00000 106 -7.7098 2.00000 107 -7.7040 2.00000 108 -7.6169 2.00000 109 -7.6102 2.00000 110 -7.5609 2.00000 111 -7.5385 2.00000 112 -7.4276 2.00000 113 -7.4166 2.00000 114 -7.2270 2.00000 115 -7.0593 2.00000 116 -6.8954 2.00000 117 -6.7784 2.00000 118 -6.7504 2.00000 119 -6.7034 2.00000 120 -6.6663 2.00000 121 -6.6470 2.00000 122 -6.6452 2.00000 123 -6.4513 2.00000 124 -6.4177 2.00000 125 -6.2511 2.00000 126 -6.1760 2.00000 127 -6.0713 2.00000 128 -6.0417 2.00000 129 -6.0025 2.00000 130 -5.9634 2.00000 131 -5.9232 2.00000 132 -5.8655 2.00000 133 -5.3680 2.00000 134 -5.2848 2.00000 135 -5.2693 2.00000 136 -5.2039 2.00000 137 -4.9888 2.00000 138 -4.9332 2.00000 139 -4.8368 2.00000 140 -4.7054 2.00000 141 -4.4967 2.00000 142 -4.4281 2.00000 143 -4.3581 2.00000 144 -4.2419 2.00000 145 -4.1965 2.00000 146 -4.1011 2.00000 147 -3.8857 2.00000 148 -3.8592 2.00000 149 -3.7314 2.00000 150 -3.7264 2.00000 151 -3.6294 2.00000 152 -3.6094 2.00000 153 -3.4505 2.00000 154 -3.3559 2.00000 155 -2.4085 2.00000 156 -2.3434 2.00000 157 -2.1869 2.00000 158 -2.0871 2.00000 159 -1.8744 1.98831 160 -1.8440 1.90318 161 -1.7536 0.37128 162 -0.5509 0.00000 163 -0.0551 0.00000 164 0.0463 0.00000 165 0.6478 0.00000 166 1.0434 0.00000 167 1.4720 0.00000 168 1.6419 0.00000 169 1.7857 0.00000 170 1.8878 0.00000 171 2.0100 0.00000 172 2.1646 0.00000 173 2.4543 0.00000 174 2.4567 0.00000 175 2.6869 0.00000 176 2.7135 0.00000 177 2.8216 0.00000 178 2.9006 0.00000 179 2.9236 0.00000 180 3.0429 0.00000 181 3.0431 0.00000 182 3.1440 0.00000 183 3.1884 0.00000 184 3.2237 0.00000 185 3.3100 0.00000 186 3.4589 0.00000 187 3.5244 0.00000 188 3.6564 0.00000 189 3.6982 0.00000 190 3.7848 0.00000 191 3.8505 0.00000 192 3.9785 0.00000 193 4.0146 0.00000 194 4.1460 0.00000 195 4.1509 0.00000 196 4.2303 0.00000 197 4.3296 0.00000 198 4.3533 0.00000 199 4.5093 0.00000 200 4.5327 0.00000 201 4.6916 0.00000 202 4.7032 0.00000 203 4.9281 0.00000 204 4.9597 0.00000 205 5.0392 0.00000 206 5.1453 0.00000 207 5.1627 0.00000 208 5.2383 0.00000 209 5.2738 0.00000 210 5.3540 0.00000 211 5.3744 0.00000 212 5.4559 0.00000 213 5.4926 0.00000 214 5.5941 0.00000 215 5.6453 0.00000 216 5.6648 0.00000 217 5.7186 0.00000 218 5.7208 0.00000 219 5.7818 0.00000 220 5.8734 0.00000 221 5.9388 0.00000 222 5.9403 0.00000 223 5.9916 0.00000 224 6.0331 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3872 2.00000 2 -28.3783 2.00000 3 -26.4320 2.00000 4 -26.4281 2.00000 5 -25.6651 2.00000 6 -25.6377 2.00000 7 -25.4548 2.00000 8 -25.4356 2.00000 9 -25.2692 2.00000 10 -25.1752 2.00000 11 -25.0082 2.00000 12 -25.0065 2.00000 13 -24.6033 2.00000 14 -24.5895 2.00000 15 -24.3629 2.00000 16 -24.3523 2.00000 17 -24.2784 2.00000 18 -24.2669 2.00000 19 -24.1047 2.00000 20 -24.0767 2.00000 21 -23.9888 2.00000 22 -23.9143 2.00000 23 -23.3062 2.00000 24 -23.2985 2.00000 25 -23.1143 2.00000 26 -23.1095 2.00000 27 -22.1261 2.00000 28 -22.1239 2.00000 29 -21.8320 2.00000 30 -21.8306 2.00000 31 -21.5200 2.00000 32 -21.4788 2.00000 33 -21.1699 2.00000 34 -21.1225 2.00000 35 -20.2890 2.00000 36 -20.2664 2.00000 37 -20.2375 2.00000 38 -20.2205 2.00000 39 -19.9985 2.00000 40 -19.9587 2.00000 41 -14.7054 2.00000 42 -14.5242 2.00000 43 -14.2932 2.00000 44 -14.2847 2.00000 45 -13.7385 2.00000 46 -13.6576 2.00000 47 -13.2853 2.00000 48 -13.2156 2.00000 49 -13.0568 2.00000 50 -13.0209 2.00000 51 -12.9666 2.00000 52 -12.8569 2.00000 53 -12.6050 2.00000 54 -12.4344 2.00000 55 -11.9040 2.00000 56 -11.8523 2.00000 57 -11.5055 2.00000 58 -11.4615 2.00000 59 -11.3099 2.00000 60 -11.2418 2.00000 61 -11.1910 2.00000 62 -11.0992 2.00000 63 -10.9866 2.00000 64 -10.9845 2.00000 65 -10.7902 2.00000 66 -10.7008 2.00000 67 -10.6949 2.00000 68 -10.6519 2.00000 69 -10.5237 2.00000 70 -10.4816 2.00000 71 -10.2202 2.00000 72 -10.1129 2.00000 73 -10.0741 2.00000 74 -9.9780 2.00000 75 -9.9340 2.00000 76 -9.9254 2.00000 77 -9.8865 2.00000 78 -9.8661 2.00000 79 -9.7193 2.00000 80 -9.6858 2.00000 81 -9.6040 2.00000 82 -9.5154 2.00000 83 -9.4678 2.00000 84 -9.3633 2.00000 85 -9.0814 2.00000 86 -8.8124 2.00000 87 -8.7333 2.00000 88 -8.6047 2.00000 89 -8.5186 2.00000 90 -8.4355 2.00000 91 -8.3846 2.00000 92 -8.3795 2.00000 93 -8.2401 2.00000 94 -8.2285 2.00000 95 -8.0813 2.00000 96 -8.0673 2.00000 97 -8.0207 2.00000 98 -8.0180 2.00000 99 -8.0016 2.00000 100 -7.9838 2.00000 101 -7.9072 2.00000 102 -7.9027 2.00000 103 -7.8183 2.00000 104 -7.7856 2.00000 105 -7.7019 2.00000 106 -7.6645 2.00000 107 -7.6532 2.00000 108 -7.6118 2.00000 109 -7.5665 2.00000 110 -7.5380 2.00000 111 -7.5160 2.00000 112 -7.4870 2.00000 113 -7.3869 2.00000 114 -7.3573 2.00000 115 -6.9813 2.00000 116 -6.9494 2.00000 117 -6.7674 2.00000 118 -6.7592 2.00000 119 -6.7036 2.00000 120 -6.6853 2.00000 121 -6.6445 2.00000 122 -6.6058 2.00000 123 -6.3591 2.00000 124 -6.3378 2.00000 125 -6.2383 2.00000 126 -6.2169 2.00000 127 -6.1904 2.00000 128 -6.0769 2.00000 129 -6.0085 2.00000 130 -5.9967 2.00000 131 -5.9659 2.00000 132 -5.9537 2.00000 133 -5.3881 2.00000 134 -5.3364 2.00000 135 -5.2473 2.00000 136 -5.2027 2.00000 137 -4.9651 2.00000 138 -4.9358 2.00000 139 -4.8267 2.00000 140 -4.7592 2.00000 141 -4.4774 2.00000 142 -4.4538 2.00000 143 -4.2970 2.00000 144 -4.2525 2.00000 145 -4.2019 2.00000 146 -4.1701 2.00000 147 -3.8849 2.00000 148 -3.8832 2.00000 149 -3.7138 2.00000 150 -3.7045 2.00000 151 -3.6351 2.00000 152 -3.6317 2.00000 153 -3.4162 2.00000 154 -3.3684 2.00000 155 -2.3814 2.00000 156 -2.3502 2.00000 157 -2.1583 2.00000 158 -2.1091 2.00000 159 -1.8737 1.98759 160 -1.8587 1.96236 161 -1.4061 0.00000 162 -0.6629 0.00000 163 0.0625 0.00000 164 0.2307 0.00000 165 0.4844 0.00000 166 0.9515 0.00000 167 1.2195 0.00000 168 1.5182 0.00000 169 1.6468 0.00000 170 1.8167 0.00000 171 2.1342 0.00000 172 2.3091 0.00000 173 2.4046 0.00000 174 2.4925 0.00000 175 2.6220 0.00000 176 2.7092 0.00000 177 2.7809 0.00000 178 2.8884 0.00000 179 3.0845 0.00000 180 3.1320 0.00000 181 3.2167 0.00000 182 3.2409 0.00000 183 3.3130 0.00000 184 3.3209 0.00000 185 3.3468 0.00000 186 3.4167 0.00000 187 3.4621 0.00000 188 3.6502 0.00000 189 3.7569 0.00000 190 3.8049 0.00000 191 3.8641 0.00000 192 3.9829 0.00000 193 4.0648 0.00000 194 4.1311 0.00000 195 4.1472 0.00000 196 4.3730 0.00000 197 4.4555 0.00000 198 4.5064 0.00000 199 4.5670 0.00000 200 4.6569 0.00000 201 4.7328 0.00000 202 4.7390 0.00000 203 4.8261 0.00000 204 4.8809 0.00000 205 4.9007 0.00000 206 5.0104 0.00000 207 5.0651 0.00000 208 5.1683 0.00000 209 5.1803 0.00000 210 5.3458 0.00000 211 5.4003 0.00000 212 5.4383 0.00000 213 5.4845 0.00000 214 5.5179 0.00000 215 5.5959 0.00000 216 5.5977 0.00000 217 5.6621 0.00000 218 5.8050 0.00000 219 5.8062 0.00000 220 5.8921 0.00000 221 5.9258 0.00000 222 5.9302 0.00000 223 5.9989 0.00000 224 6.0677 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3851 2.00000 2 -28.3851 2.00000 3 -26.4302 2.00000 4 -26.4302 2.00000 5 -25.6452 2.00000 6 -25.6452 2.00000 7 -25.4768 2.00000 8 -25.4768 2.00000 9 -25.1660 2.00000 10 -25.1660 2.00000 11 -25.0237 2.00000 12 -25.0237 2.00000 13 -24.5394 2.00000 14 -24.5394 2.00000 15 -24.3589 2.00000 16 -24.3579 2.00000 17 -24.2307 2.00000 18 -24.2307 2.00000 19 -24.2025 2.00000 20 -24.2025 2.00000 21 -23.9624 2.00000 22 -23.9624 2.00000 23 -23.2997 2.00000 24 -23.2997 2.00000 25 -23.1137 2.00000 26 -23.1137 2.00000 27 -22.1284 2.00000 28 -22.1283 2.00000 29 -21.8059 2.00000 30 -21.8058 2.00000 31 -21.5191 2.00000 32 -21.5190 2.00000 33 -21.1536 2.00000 34 -21.1534 2.00000 35 -20.2843 2.00000 36 -20.2829 2.00000 37 -20.2109 2.00000 38 -20.2098 2.00000 39 -19.9861 2.00000 40 -19.9857 2.00000 41 -14.5615 2.00000 42 -14.5615 2.00000 43 -14.2895 2.00000 44 -14.2895 2.00000 45 -13.4868 2.00000 46 -13.4868 2.00000 47 -13.3735 2.00000 48 -13.3735 2.00000 49 -13.0368 2.00000 50 -13.0368 2.00000 51 -12.8167 2.00000 52 -12.8167 2.00000 53 -12.6866 2.00000 54 -12.6866 2.00000 55 -11.7775 2.00000 56 -11.7775 2.00000 57 -11.5512 2.00000 58 -11.5512 2.00000 59 -11.3805 2.00000 60 -11.3805 2.00000 61 -11.2571 2.00000 62 -11.2571 2.00000 63 -10.9808 2.00000 64 -10.9808 2.00000 65 -10.7505 2.00000 66 -10.7500 2.00000 67 -10.6684 2.00000 68 -10.6684 2.00000 69 -10.5934 2.00000 70 -10.5934 2.00000 71 -10.1895 2.00000 72 -10.1895 2.00000 73 -9.9820 2.00000 74 -9.9819 2.00000 75 -9.9410 2.00000 76 -9.9410 2.00000 77 -9.7468 2.00000 78 -9.7468 2.00000 79 -9.6584 2.00000 80 -9.6584 2.00000 81 -9.6531 2.00000 82 -9.6530 2.00000 83 -9.4725 2.00000 84 -9.4724 2.00000 85 -8.9435 2.00000 86 -8.9433 2.00000 87 -8.5969 2.00000 88 -8.5969 2.00000 89 -8.4700 2.00000 90 -8.4700 2.00000 91 -8.3541 2.00000 92 -8.3541 2.00000 93 -8.3259 2.00000 94 -8.3259 2.00000 95 -8.0929 2.00000 96 -8.0928 2.00000 97 -8.0139 2.00000 98 -8.0138 2.00000 99 -7.9236 2.00000 100 -7.9236 2.00000 101 -7.8649 2.00000 102 -7.8649 2.00000 103 -7.7396 2.00000 104 -7.7396 2.00000 105 -7.6851 2.00000 106 -7.6851 2.00000 107 -7.6159 2.00000 108 -7.6159 2.00000 109 -7.5611 2.00000 110 -7.5611 2.00000 111 -7.4871 2.00000 112 -7.4865 2.00000 113 -7.3584 2.00000 114 -7.3583 2.00000 115 -7.0378 2.00000 116 -7.0375 2.00000 117 -6.8127 2.00000 118 -6.8126 2.00000 119 -6.7095 2.00000 120 -6.7095 2.00000 121 -6.5999 2.00000 122 -6.5994 2.00000 123 -6.3991 2.00000 124 -6.3987 2.00000 125 -6.1440 2.00000 126 -6.1439 2.00000 127 -6.0866 2.00000 128 -6.0865 2.00000 129 -6.0115 2.00000 130 -6.0115 2.00000 131 -5.8955 2.00000 132 -5.8955 2.00000 133 -5.3073 2.00000 134 -5.3073 2.00000 135 -5.2372 2.00000 136 -5.2372 2.00000 137 -4.9667 2.00000 138 -4.9667 2.00000 139 -4.7586 2.00000 140 -4.7585 2.00000 141 -4.4526 2.00000 142 -4.4525 2.00000 143 -4.2862 2.00000 144 -4.2861 2.00000 145 -4.1929 2.00000 146 -4.1928 2.00000 147 -3.8796 2.00000 148 -3.8787 2.00000 149 -3.6999 2.00000 150 -3.6989 2.00000 151 -3.6522 2.00000 152 -3.6516 2.00000 153 -3.3965 2.00000 154 -3.3965 2.00000 155 -2.3694 2.00000 156 -2.3686 2.00000 157 -2.1374 2.00000 158 -2.1363 2.00000 159 -1.8641 1.97435 160 -1.8627 1.97142 161 -1.3492 0.00000 162 -1.3492 0.00000 163 0.3008 0.00000 164 0.3008 0.00000 165 1.1009 0.00000 166 1.1009 0.00000 167 1.2029 0.00000 168 1.2029 0.00000 169 1.7066 0.00000 170 1.7066 0.00000 171 2.0186 0.00000 172 2.0186 0.00000 173 2.4589 0.00000 174 2.4590 0.00000 175 2.7009 0.00000 176 2.7009 0.00000 177 2.9206 0.00000 178 2.9207 0.00000 179 3.0822 0.00000 180 3.0822 0.00000 181 3.1672 0.00000 182 3.1672 0.00000 183 3.2616 0.00000 184 3.2616 0.00000 185 3.3461 0.00000 186 3.3461 0.00000 187 3.5891 0.00000 188 3.5891 0.00000 189 3.7072 0.00000 190 3.7073 0.00000 191 3.9550 0.00000 192 3.9550 0.00000 193 4.2193 0.00000 194 4.2193 0.00000 195 4.2981 0.00000 196 4.2982 0.00000 197 4.4398 0.00000 198 4.4399 0.00000 199 4.5166 0.00000 200 4.5166 0.00000 201 4.7185 0.00000 202 4.7187 0.00000 203 4.8273 0.00000 204 4.8274 0.00000 205 4.9530 0.00000 206 4.9530 0.00000 207 5.0635 0.00000 208 5.0636 0.00000 209 5.1090 0.00000 210 5.1090 0.00000 211 5.3543 0.00000 212 5.3543 0.00000 213 5.4592 0.00000 214 5.4593 0.00000 215 5.6065 0.00000 216 5.6067 0.00000 217 5.7196 0.00000 218 5.7197 0.00000 219 5.7285 0.00000 220 5.7285 0.00000 221 5.8609 0.00000 222 5.8610 0.00000 223 5.9174 0.00000 224 5.9175 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3835 2.00000 2 -28.3820 2.00000 3 -26.4302 2.00000 4 -26.4298 2.00000 5 -25.6521 2.00000 6 -25.6310 2.00000 7 -25.4878 2.00000 8 -25.4806 2.00000 9 -25.1687 2.00000 10 -25.1486 2.00000 11 -25.0736 2.00000 12 -25.0018 2.00000 13 -24.6094 2.00000 14 -24.6001 2.00000 15 -24.3582 2.00000 16 -24.3569 2.00000 17 -24.2751 2.00000 18 -24.2677 2.00000 19 -24.1046 2.00000 20 -24.0749 2.00000 21 -23.9743 2.00000 22 -23.9245 2.00000 23 -23.3041 2.00000 24 -23.3002 2.00000 25 -23.1168 2.00000 26 -23.1075 2.00000 27 -22.1251 2.00000 28 -22.1250 2.00000 29 -21.8383 2.00000 30 -21.8281 2.00000 31 -21.5129 2.00000 32 -21.4756 2.00000 33 -21.1787 2.00000 34 -21.1199 2.00000 35 -20.2857 2.00000 36 -20.2741 2.00000 37 -20.2332 2.00000 38 -20.2219 2.00000 39 -19.9988 2.00000 40 -19.9571 2.00000 41 -14.6457 2.00000 42 -14.6223 2.00000 43 -14.2959 2.00000 44 -14.2833 2.00000 45 -13.6339 2.00000 46 -13.5281 2.00000 47 -13.3424 2.00000 48 -13.3282 2.00000 49 -13.0781 2.00000 50 -13.0763 2.00000 51 -12.9365 2.00000 52 -12.8888 2.00000 53 -12.6286 2.00000 54 -12.4617 2.00000 55 -11.7794 2.00000 56 -11.6576 2.00000 57 -11.5792 2.00000 58 -11.5551 2.00000 59 -11.3577 2.00000 60 -11.2583 2.00000 61 -11.1967 2.00000 62 -11.0628 2.00000 63 -10.9953 2.00000 64 -10.9511 2.00000 65 -10.7852 2.00000 66 -10.7413 2.00000 67 -10.7321 2.00000 68 -10.6623 2.00000 69 -10.5449 2.00000 70 -10.4945 2.00000 71 -10.1547 2.00000 72 -10.0986 2.00000 73 -10.0189 2.00000 74 -9.9966 2.00000 75 -9.9579 2.00000 76 -9.9170 2.00000 77 -9.8943 2.00000 78 -9.8183 2.00000 79 -9.7011 2.00000 80 -9.6372 2.00000 81 -9.6222 2.00000 82 -9.5777 2.00000 83 -9.4470 2.00000 84 -9.4110 2.00000 85 -9.0167 2.00000 86 -8.9819 2.00000 87 -8.7040 2.00000 88 -8.6009 2.00000 89 -8.4963 2.00000 90 -8.4954 2.00000 91 -8.4358 2.00000 92 -8.3444 2.00000 93 -8.2374 2.00000 94 -8.1949 2.00000 95 -8.1367 2.00000 96 -8.0469 2.00000 97 -8.0284 2.00000 98 -8.0049 2.00000 99 -7.9948 2.00000 100 -7.9917 2.00000 101 -7.8897 2.00000 102 -7.8616 2.00000 103 -7.7739 2.00000 104 -7.7437 2.00000 105 -7.7268 2.00000 106 -7.6868 2.00000 107 -7.6269 2.00000 108 -7.5678 2.00000 109 -7.5483 2.00000 110 -7.5201 2.00000 111 -7.4922 2.00000 112 -7.4529 2.00000 113 -7.4092 2.00000 114 -7.3327 2.00000 115 -7.1018 2.00000 116 -6.9928 2.00000 117 -6.8828 2.00000 118 -6.7483 2.00000 119 -6.6973 2.00000 120 -6.6965 2.00000 121 -6.6153 2.00000 122 -6.5409 2.00000 123 -6.4204 2.00000 124 -6.2591 2.00000 125 -6.2283 2.00000 126 -6.2158 2.00000 127 -6.1821 2.00000 128 -6.1289 2.00000 129 -6.0089 2.00000 130 -6.0007 2.00000 131 -5.9644 2.00000 132 -5.9464 2.00000 133 -5.4174 2.00000 134 -5.2989 2.00000 135 -5.2358 2.00000 136 -5.1825 2.00000 137 -4.9460 2.00000 138 -4.9381 2.00000 139 -4.8300 2.00000 140 -4.7905 2.00000 141 -4.5014 2.00000 142 -4.4109 2.00000 143 -4.3228 2.00000 144 -4.2613 2.00000 145 -4.1925 2.00000 146 -4.1612 2.00000 147 -3.8881 2.00000 148 -3.8728 2.00000 149 -3.7447 2.00000 150 -3.6783 2.00000 151 -3.6554 2.00000 152 -3.6350 2.00000 153 -3.3994 2.00000 154 -3.3700 2.00000 155 -2.3985 2.00000 156 -2.3446 2.00000 157 -2.1628 2.00000 158 -2.0973 2.00000 159 -1.8691 1.98227 160 -1.8592 1.96350 161 -1.1121 0.00000 162 -1.0259 0.00000 163 -0.0651 0.00000 164 0.0674 0.00000 165 0.7839 0.00000 166 0.9906 0.00000 167 1.4082 0.00000 168 1.5639 0.00000 169 1.8400 0.00000 170 1.8912 0.00000 171 2.0357 0.00000 172 2.0786 0.00000 173 2.5148 0.00000 174 2.5282 0.00000 175 2.6079 0.00000 176 2.7422 0.00000 177 2.8094 0.00000 178 2.8159 0.00000 179 2.9995 0.00000 180 3.0441 0.00000 181 3.1736 0.00000 182 3.1962 0.00000 183 3.2528 0.00000 184 3.3048 0.00000 185 3.3556 0.00000 186 3.3559 0.00000 187 3.6081 0.00000 188 3.6097 0.00000 189 3.6987 0.00000 190 3.7172 0.00000 191 3.8285 0.00000 192 3.8365 0.00000 193 4.0996 0.00000 194 4.1728 0.00000 195 4.2969 0.00000 196 4.3267 0.00000 197 4.4180 0.00000 198 4.4730 0.00000 199 4.5673 0.00000 200 4.6206 0.00000 201 4.7219 0.00000 202 4.8361 0.00000 203 4.8527 0.00000 204 4.9486 0.00000 205 4.9664 0.00000 206 4.9761 0.00000 207 5.0275 0.00000 208 5.1706 0.00000 209 5.2452 0.00000 210 5.3158 0.00000 211 5.4117 0.00000 212 5.4142 0.00000 213 5.4800 0.00000 214 5.5152 0.00000 215 5.5806 0.00000 216 5.6292 0.00000 217 5.6913 0.00000 218 5.6941 0.00000 219 5.7726 0.00000 220 5.8310 0.00000 221 5.8532 0.00000 222 5.9000 0.00000 223 5.9845 0.00000 224 5.9901 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.959 -0.003 0.012 -0.007 -0.005 0.025 -0.013 -0.001 -0.003 6.915 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.005 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.041 0.018 -0.002 0.005 -0.003 0.008 0.016 -0.011 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.004 -0.001 -0.001 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.016 -0.001 -0.004 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.017 0.001 -0.001 0.015 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289196 Edisp (eV): -5.27776 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78896.84506 79144.47129-85700.65996 -341.40711 477.29166 176.44599 Hartree 83672.79464 83954.84409-78012.40913 -145.55120 225.02548 129.21811 E(xc) -1470.19955 -1470.16964 -1473.37744 -0.92646 1.33703 0.32451 Local ************************159354.39924 441.20354 -644.72550 -304.01610 n-local -843.65778 -836.60140 -854.65362 -2.84534 1.77700 0.75185 augment 206.37379 209.99268 219.57137 2.95827 -3.78020 0.02561 Kinetic 6057.54048 6095.26201 6257.23042 46.57425 -56.50367 -2.70323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72659 -6.67414 -5.84943 0.03915 0.10368 -0.03483 ------------------------------------------------------------------------------------- Total 3.18264 -2.16638 -3.00990 0.04511 0.52546 0.01190 in kB 2.74726 -1.87002 -2.59815 0.03894 0.45358 0.01027 external pressure = -0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.292E+01 0.455E+00 0.147E+03 -.222E+01 -.150E+00 -.148E+03 -.665E+00 -.336E+00 0.140E+01 -.345E-03 0.107E-02 -.442E-02 0.292E+01 0.457E+00 0.147E+03 -.222E+01 -.150E+00 -.148E+03 -.665E+00 -.336E+00 0.140E+01 0.234E-03 -.179E-02 -.452E-02 0.932E+00 -.196E+01 -.277E+03 -.126E+01 0.139E+01 0.276E+03 0.323E+00 0.581E+00 0.114E+01 -.779E-04 -.193E-03 -.346E-02 0.932E+00 -.196E+01 -.277E+03 -.126E+01 0.139E+01 0.276E+03 0.323E+00 0.581E+00 0.114E+01 -.748E-04 -.251E-03 -.348E-02 -.746E+01 -.101E+02 -.291E+03 0.598E+01 0.116E+02 0.285E+03 0.146E+01 -.144E+01 0.547E+01 0.109E-02 0.188E-02 -.157E-01 0.691E+01 0.411E+01 0.993E+03 -.830E+01 -.670E+01 -.999E+03 0.131E+01 0.267E+01 0.635E+01 -.387E-02 -.359E-02 -.197E-01 -.746E+01 -.101E+02 -.291E+03 0.598E+01 0.116E+02 0.285E+03 0.146E+01 -.144E+01 0.547E+01 0.102E-02 0.141E-02 -.162E-01 0.691E+01 0.410E+01 0.993E+03 -.830E+01 -.670E+01 -.999E+03 0.131E+01 0.267E+01 0.635E+01 -.511E-02 -.363E-02 0.135E-03 -.185E+03 0.105E+03 -.187E+03 0.220E+03 -.126E+03 0.177E+03 -.351E+02 0.209E+02 0.982E+01 -.463E-03 -.253E-02 -.174E-01 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.329E+02 -.275E+02 0.167E+02 0.148E-02 0.718E-02 0.102E-02 -.185E+03 0.105E+03 -.187E+03 0.220E+03 -.126E+03 0.177E+03 -.351E+02 0.209E+02 0.982E+01 -.502E-03 -.237E-02 -.167E-01 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.329E+02 -.275E+02 0.167E+02 0.115E-01 -.906E-02 -.888E-04 -.310E+02 -.964E+02 -.842E+03 0.348E+02 0.108E+03 0.874E+03 -.380E+01 -.122E+02 -.315E+02 -.356E-02 -.670E-03 -.206E-01 -.948E+01 0.230E+03 0.126E+04 0.114E+02 -.272E+03 -.130E+04 -.193E+01 0.413E+02 0.344E+02 -.408E-02 0.200E-01 0.275E-02 -.310E+02 -.964E+02 -.842E+03 0.348E+02 0.108E+03 0.874E+03 -.380E+01 -.122E+02 -.315E+02 -.357E-02 -.935E-03 -.207E-01 -.949E+01 0.230E+03 0.126E+04 0.114E+02 -.272E+03 -.130E+04 -.193E+01 0.413E+02 0.344E+02 -.363E-02 0.151E-02 -.215E-02 0.935E+01 -.189E+03 0.623E+02 -.119E+02 0.227E+03 -.955E+02 0.259E+01 -.381E+02 0.332E+02 -.702E-03 -.520E-02 -.214E-01 0.589E+02 0.101E+03 0.487E+03 -.641E+02 -.115E+03 -.458E+03 0.512E+01 0.131E+02 -.294E+02 0.234E-02 0.796E-02 -.344E-01 0.935E+01 -.189E+03 0.623E+02 -.119E+02 0.227E+03 -.955E+02 0.259E+01 -.381E+02 0.332E+02 -.898E-03 -.651E-02 -.215E-01 0.589E+02 0.101E+03 0.487E+03 -.641E+02 -.115E+03 -.458E+03 0.512E+01 0.131E+02 -.294E+02 -.956E-03 -.193E-02 -.144E-01 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.254E+03 0.333E+02 0.276E+02 0.560E+01 -.359E-02 -.115E-02 -.193E-01 -.238E+03 -.100E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.192E+02 0.728E+01 -.664E-02 -.573E-02 -.622E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.254E+03 0.333E+02 0.276E+02 0.560E+01 -.369E-02 -.122E-02 -.201E-01 -.238E+03 -.100E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.192E+02 0.728E+01 0.455E-02 0.496E-02 -.219E-02 -.126E+02 -.230E+02 0.217E+03 0.243E+01 0.238E+02 -.255E+03 0.101E+02 -.836E+00 0.381E+02 0.438E-02 0.767E-02 -.191E-01 0.182E+02 0.360E+02 0.590E+03 -.984E+01 -.468E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 -.372E-02 0.103E-01 -.736E-02 -.126E+02 -.230E+02 0.217E+03 0.243E+01 0.238E+02 -.255E+03 0.101E+02 -.836E+00 0.381E+02 0.380E-02 0.485E-02 -.176E-01 0.181E+02 0.360E+02 0.590E+03 -.984E+01 -.468E+02 -.564E+03 -.837E+01 0.108E+02 -.264E+02 0.379E-02 -.469E-02 -.995E-02 -.366E+02 0.312E+02 0.757E+02 0.741E+02 -.385E+02 -.567E+02 -.375E+02 0.728E+01 -.189E+02 0.862E-02 -.127E-01 -.110E-01 0.505E+02 -.570E+02 0.761E+03 -.750E+02 0.664E+02 -.752E+03 0.245E+02 -.940E+01 -.894E+01 0.572E-04 -.313E-02 -.152E-01 -.366E+02 0.312E+02 0.757E+02 0.741E+02 -.385E+02 -.567E+02 -.375E+02 0.728E+01 -.189E+02 0.794E-02 -.977E-02 -.122E-01 0.505E+02 -.570E+02 0.761E+03 -.750E+02 0.664E+02 -.752E+03 0.245E+02 -.940E+01 -.894E+01 0.588E-02 0.168E-01 -.161E-01 0.528E+02 -.284E+02 0.179E+03 -.739E+02 0.408E+02 -.149E+03 0.211E+02 -.124E+02 -.292E+02 -.133E-02 0.631E-02 -.138E-01 -.583E+02 -.822E+01 0.510E+03 0.438E+02 -.614E+01 -.485E+03 0.146E+02 0.144E+02 -.255E+02 -.472E-02 0.675E-03 -.143E-01 0.528E+02 -.284E+02 0.179E+03 -.739E+02 0.408E+02 -.149E+03 0.211E+02 -.124E+02 -.292E+02 -.116E-02 0.406E-02 -.211E-01 -.583E+02 -.822E+01 0.510E+03 0.438E+02 -.614E+01 -.485E+03 0.146E+02 0.144E+02 -.255E+02 0.525E-03 -.192E-03 -.549E-02 0.813E+01 0.506E+00 -.747E+03 -.256E+02 0.355E+00 0.774E+03 0.175E+02 -.857E+00 -.270E+02 -.719E-02 0.125E-02 -.154E-01 0.180E+02 0.558E+01 -.108E+04 -.356E+02 0.130E+02 0.111E+04 0.176E+02 -.186E+02 -.275E+02 0.204E-03 0.559E-02 -.107E-01 0.813E+01 0.507E+00 -.747E+03 -.256E+02 0.355E+00 0.774E+03 0.175E+02 -.857E+00 -.270E+02 -.719E-02 0.104E-02 -.153E-01 0.180E+02 0.558E+01 -.108E+04 -.356E+02 0.130E+02 0.111E+04 0.176E+02 -.186E+02 -.275E+02 0.191E-03 0.552E-02 -.108E-01 0.276E+01 0.105E+01 -.800E+03 0.119E+02 0.142E+01 0.827E+03 -.147E+02 -.244E+01 -.271E+02 -.488E-02 -.451E-02 -.152E-01 -.320E+02 0.180E+02 -.107E+04 0.673E+02 -.991E+01 0.108E+04 -.353E+02 -.812E+01 -.145E+02 0.735E-02 -.846E-02 -.939E-02 0.276E+01 0.105E+01 -.800E+03 0.119E+02 0.142E+01 0.827E+03 -.147E+02 -.244E+01 -.271E+02 -.490E-02 -.431E-02 -.153E-01 -.320E+02 0.180E+02 -.107E+04 0.673E+02 -.991E+01 0.108E+04 -.353E+02 -.812E+01 -.145E+02 0.735E-02 -.841E-02 -.930E-02 -.242E+02 -.438E+02 -.109E+04 0.450E+02 0.548E+02 0.106E+04 -.209E+02 -.110E+02 0.351E+02 0.197E-04 0.249E-02 -.215E-02 0.475E+01 -.891E+01 -.415E+03 -.348E+01 0.204E+02 0.441E+03 -.124E+01 -.115E+02 -.260E+02 -.529E-03 -.129E-02 -.180E-01 -.242E+02 -.438E+02 -.109E+04 0.450E+02 0.548E+02 0.106E+04 -.209E+02 -.110E+02 0.351E+02 0.192E-04 0.255E-02 -.216E-02 0.475E+01 -.891E+01 -.415E+03 -.348E+01 0.204E+02 0.441E+03 -.124E+01 -.115E+02 -.260E+02 -.573E-03 -.936E-03 -.175E-01 0.135E+02 -.442E+02 -.311E+02 -.156E+02 0.496E+02 0.368E+02 0.222E+01 -.550E+01 -.574E+01 0.217E-03 0.124E-03 -.298E-02 0.220E+01 0.156E+02 0.175E+03 -.382E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 -.479E-03 0.914E-03 -.177E-02 0.135E+02 -.442E+02 -.311E+02 -.156E+02 0.496E+02 0.368E+02 0.222E+01 -.550E+01 -.574E+01 0.180E-03 -.617E-04 -.273E-02 0.220E+01 0.156E+02 0.175E+03 -.382E+00 -.187E+02 -.180E+03 -.180E+01 0.308E+01 0.491E+01 0.241E-02 -.301E-02 -.386E-02 -.458E+02 0.345E+02 -.112E+01 0.515E+02 -.394E+02 0.433E+01 -.572E+01 0.496E+01 -.318E+01 0.109E-03 0.417E-03 -.269E-02 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.183E+01 -.926E-03 0.218E-02 -.310E-02 -.458E+02 0.345E+02 -.112E+01 0.515E+02 -.394E+02 0.433E+01 -.572E+01 0.496E+01 -.318E+01 0.617E-05 -.287E-04 -.260E-02 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.183E+01 -.695E-04 -.746E-03 -.144E-02 0.517E+02 0.537E+02 0.503E+02 -.575E+02 -.593E+02 -.528E+02 0.571E+01 0.558E+01 0.249E+01 -.691E-04 -.104E-02 -.256E-02 -.362E+02 -.226E+02 0.114E+03 0.425E+02 0.263E+02 -.114E+03 -.623E+01 -.367E+01 -.549E+00 -.145E-03 -.805E-03 -.145E-02 0.517E+02 0.537E+02 0.503E+02 -.575E+02 -.593E+02 -.528E+02 0.571E+01 0.558E+01 0.249E+01 -.170E-03 -.425E-03 -.264E-02 -.362E+02 -.226E+02 0.114E+03 0.425E+02 0.263E+02 -.114E+03 -.623E+01 -.367E+01 -.549E+00 0.145E-02 0.192E-02 -.309E-02 0.329E+02 -.592E+02 0.242E+02 -.364E+02 0.665E+02 -.250E+02 0.343E+01 -.729E+01 0.848E+00 -.353E-03 0.647E-03 -.226E-02 -.103E+02 0.249E+02 0.191E+03 0.110E+02 -.306E+02 -.195E+03 -.738E+00 0.574E+01 0.456E+01 -.804E-03 -.348E-02 -.191E-02 0.329E+02 -.592E+02 0.242E+02 -.364E+02 0.665E+02 -.250E+02 0.343E+01 -.729E+01 0.848E+00 -.452E-03 0.101E-02 -.280E-02 -.103E+02 0.249E+02 0.191E+03 0.110E+02 -.306E+02 -.195E+03 -.738E+00 0.574E+01 0.456E+01 0.781E-03 0.184E-02 -.150E-02 -.679E+02 -.135E+02 0.679E+02 0.753E+02 0.140E+02 -.703E+02 -.746E+01 -.578E+00 0.250E+01 0.793E-04 0.548E-03 -.197E-02 -.156E+01 -.248E+01 0.160E+03 -.154E+01 0.298E+01 -.165E+03 0.308E+01 -.489E+00 0.465E+01 -.239E-02 0.170E-03 -.413E-02 -.679E+02 -.135E+02 0.679E+02 0.753E+02 0.140E+02 -.703E+02 -.746E+01 -.578E+00 0.250E+01 -.201E-03 -.702E-05 -.337E-02 -.157E+01 -.248E+01 0.160E+03 -.154E+01 0.298E+01 -.165E+03 0.308E+01 -.489E+00 0.465E+01 0.262E-03 0.595E-04 -.950E-03 0.300E+02 0.294E+02 0.826E+02 -.322E+02 -.335E+02 -.865E+02 0.227E+01 0.410E+01 0.391E+01 -.416E-03 -.229E-03 -.229E-02 -.609E+02 -.368E+02 0.110E+03 0.677E+02 0.409E+02 -.112E+03 -.680E+01 -.414E+01 0.139E+01 0.219E-03 -.566E-04 -.256E-02 0.300E+02 0.294E+02 0.826E+02 -.322E+02 -.335E+02 -.865E+02 0.227E+01 0.410E+01 0.391E+01 -.194E-03 -.103E-03 -.432E-02 -.609E+02 -.368E+02 0.110E+03 0.677E+02 0.409E+02 -.112E+03 -.680E+01 -.414E+01 0.139E+01 0.367E-03 0.450E-03 -.156E-02 0.426E+01 -.174E+02 -.441E+02 -.553E+01 0.215E+02 0.389E+02 0.126E+01 -.404E+01 0.530E+01 -.328E-04 0.162E-03 -.253E-02 0.154E+02 0.662E+02 -.153E+03 -.160E+02 -.737E+02 0.151E+03 0.596E+00 0.747E+01 0.200E+01 -.290E-03 -.313E-03 -.174E-02 0.426E+01 -.174E+02 -.441E+02 -.553E+01 0.215E+02 0.389E+02 0.126E+01 -.404E+01 0.530E+01 -.357E-04 0.123E-03 -.247E-02 0.154E+02 0.662E+02 -.153E+03 -.160E+02 -.737E+02 0.151E+03 0.596E+00 0.747E+01 0.200E+01 -.292E-03 -.312E-03 -.176E-02 -.495E+02 0.136E+02 -.992E+02 0.557E+02 -.175E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 0.353E-03 -.224E-03 -.247E-02 -.481E+02 -.165E+02 -.142E+03 0.540E+02 0.187E+02 0.138E+03 -.586E+01 -.220E+01 0.358E+01 0.220E-03 0.297E-03 -.182E-02 -.495E+02 0.136E+02 -.992E+02 0.557E+02 -.175E+02 0.976E+02 -.615E+01 0.381E+01 0.156E+01 0.348E-03 -.270E-03 -.246E-02 -.481E+02 -.165E+02 -.142E+03 0.540E+02 0.187E+02 0.138E+03 -.586E+01 -.220E+01 0.358E+01 0.218E-03 0.281E-03 -.184E-02 0.419E+02 0.181E+02 -.110E+03 -.475E+02 -.221E+02 0.108E+03 0.556E+01 0.397E+01 0.149E+01 0.183E-03 0.818E-04 -.232E-02 0.725E+02 -.298E+02 -.196E+03 -.801E+02 0.330E+02 0.197E+03 0.757E+01 -.323E+01 -.125E+01 -.651E-03 -.152E-05 -.843E-03 0.419E+02 0.181E+02 -.110E+03 -.475E+02 -.221E+02 0.108E+03 0.556E+01 0.397E+01 0.149E+01 0.181E-03 0.125E-03 -.233E-02 0.725E+02 -.298E+02 -.196E+03 -.801E+02 0.330E+02 0.197E+03 0.757E+01 -.323E+01 -.125E+01 -.652E-03 0.663E-05 -.831E-03 -.340E+01 -.161E+02 -.502E+02 0.443E+01 0.200E+02 0.449E+02 -.105E+01 -.397E+01 0.533E+01 -.238E-03 -.295E-03 -.249E-02 0.145E+01 0.523E+02 -.134E+03 -.274E+01 -.586E+02 0.130E+03 0.126E+01 0.621E+01 0.368E+01 0.340E-03 -.621E-04 -.134E-02 -.340E+01 -.161E+02 -.502E+02 0.443E+01 0.200E+02 0.449E+02 -.105E+01 -.397E+01 0.533E+01 -.244E-03 -.255E-03 -.254E-02 0.145E+01 0.523E+02 -.134E+03 -.274E+01 -.586E+02 0.130E+03 0.126E+01 0.621E+01 0.368E+01 0.339E-03 -.651E-04 -.132E-02 0.670E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.307E+01 -.433E-03 0.401E-03 0.421E-03 0.379E+02 0.502E+01 -.527E+01 -.445E+02 -.607E+01 0.104E+01 0.662E+01 0.103E+01 0.421E+01 0.190E-03 -.107E-03 -.264E-02 0.670E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.307E+01 -.434E-03 0.406E-03 0.419E-03 0.379E+02 0.502E+01 -.527E+01 -.445E+02 -.607E+01 0.104E+01 0.662E+01 0.103E+01 0.421E+01 0.174E-03 -.338E-04 -.253E-02 -.276E+02 0.524E+02 -.241E+03 0.304E+02 -.582E+02 0.247E+03 -.274E+01 0.576E+01 -.553E+01 0.157E-03 -.524E-03 0.103E-02 -.319E+02 0.214E+02 -.816E+01 0.382E+02 -.240E+02 0.427E+01 -.624E+01 0.260E+01 0.388E+01 -.278E-03 0.476E-04 -.260E-02 -.276E+02 0.524E+02 -.241E+03 0.304E+02 -.582E+02 0.247E+03 -.274E+01 0.576E+01 -.553E+01 0.157E-03 -.528E-03 0.103E-02 -.319E+02 0.214E+02 -.816E+01 0.382E+02 -.240E+02 0.427E+01 -.624E+01 0.260E+01 0.388E+01 -.277E-03 -.111E-04 -.273E-02 ----------------------------------------------------------------------------------------------- 0.225E+02 0.503E+02 0.118E+03 0.256E-12 0.664E-12 -.316E-11 -.224E+02 -.503E+02 -.117E+03 -.717E-02 0.918E-02 -.684E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18698 -0.09933 15.12651 0.045295 -0.023951 -0.026111 3.41826 4.85096 15.12651 0.045295 -0.023951 -0.026111 6.95562 9.11957 21.19256 -0.009663 0.000692 -0.020087 3.35039 4.16927 21.19256 -0.009663 0.000692 -0.020087 3.19060 8.17380 18.93814 -0.007291 0.100221 -0.055987 3.82397 1.57494 12.61438 -0.082586 0.074704 0.115743 6.79584 3.22351 18.93814 -0.007291 0.100221 -0.055987 0.21874 6.52523 12.61438 -0.082586 0.074704 0.115743 0.83660 2.43304 18.73415 0.032829 -0.026134 0.002263 6.34824 7.49576 12.34277 0.018321 -0.058093 0.000155 4.44184 7.38333 18.73415 0.032829 -0.026134 0.002263 2.74300 2.54546 12.34277 0.018321 -0.058093 0.000155 3.28044 8.79659 20.36470 -0.004010 -0.025910 -0.009350 3.87568 0.44763 11.71935 -0.013621 -0.053952 -0.041077 6.88568 3.84630 20.36470 -0.004010 -0.025910 -0.009350 0.27045 5.39793 11.71935 -0.013621 -0.053952 -0.041077 3.05364 9.25315 17.98585 0.022266 -0.057210 0.054544 3.59380 1.01877 14.07723 -0.008028 -0.007282 -0.092437 6.65887 4.30285 17.98585 0.022266 -0.057210 0.054544 -0.01143 5.96906 14.07723 -0.008028 -0.007282 -0.092437 2.04093 7.23683 18.94900 -0.020815 -0.029203 -0.006659 5.14095 2.31421 12.69518 0.071586 0.032880 -0.010071 5.64617 2.28653 18.94900 -0.020815 -0.029203 -0.006659 1.53571 7.26451 12.69518 0.071586 0.032880 -0.010071 1.22293 0.71351 16.46479 -0.041406 0.005258 0.006197 5.39249 8.86210 14.26231 -0.031052 0.016837 0.063736 4.82816 5.66381 16.46479 -0.041406 0.005258 0.006197 1.78725 3.91180 14.26231 -0.031052 0.016837 0.063736 1.96075 5.11064 16.73345 0.039049 0.015664 0.033875 4.86304 4.69037 13.78907 0.003617 0.035122 0.038963 5.56599 0.16035 16.73345 0.039049 0.015664 0.033875 1.25780 9.64067 13.78907 0.003617 0.035122 0.038963 0.52133 7.77979 15.85890 0.053599 0.022365 0.006213 6.63358 1.92915 14.69372 0.053484 -0.006088 0.038672 4.12657 2.82949 15.85890 0.053599 0.022365 0.006213 3.02834 6.87944 14.69372 0.053484 -0.006088 0.038672 1.23251 0.63812 20.59202 -0.009877 -0.011616 -0.010591 1.30932 7.91444 21.92935 -0.000415 0.014729 0.016315 4.83774 5.58841 20.59202 -0.009877 -0.011616 -0.010591 4.91456 2.96415 21.92935 -0.000415 0.014729 0.016315 1.74980 5.42472 20.77758 -0.009346 0.023046 -0.018711 1.97280 2.79818 22.07401 0.011472 0.007332 0.030647 5.35504 0.47443 20.77758 -0.009346 0.023046 -0.018711 5.57803 7.74847 22.07401 0.011472 0.007332 0.030647 3.46270 5.07963 23.13956 -0.029752 0.023537 -0.034031 3.26059 3.25127 19.42420 0.031387 0.017038 0.005447 7.06794 0.12933 23.13956 -0.029752 0.023537 -0.034031 6.86582 8.20157 19.42420 0.031387 0.017038 0.005447 0.97076 1.34978 17.16042 0.001594 -0.026153 -0.046833 5.70333 8.34206 13.42468 0.030326 -0.016337 -0.039386 4.57599 6.30007 17.16042 0.001594 -0.026153 -0.046833 2.09809 3.39177 13.42468 0.030326 -0.016337 -0.039386 1.89894 0.13161 16.86664 -0.018035 0.031471 0.001086 4.70337 9.53953 14.00390 0.012500 -0.003550 -0.010235 5.50417 5.08191 16.86664 -0.018035 0.031471 0.001086 1.09814 4.58923 14.00390 0.012500 -0.003550 -0.010235 1.28120 4.47541 16.43983 -0.057053 -0.001461 -0.016532 5.73099 5.18462 13.85909 -0.035133 -0.025488 -0.005095 4.88643 9.42571 16.43983 -0.057053 -0.001461 -0.016532 2.12575 0.23433 13.85909 -0.035133 -0.025488 -0.005095 1.52630 5.98586 16.62074 -0.012786 0.009411 0.003633 4.97848 3.90489 13.18097 0.010054 0.010763 -0.006784 5.13154 1.03556 16.62074 -0.012786 0.009411 0.003633 1.37324 8.85519 13.18097 0.010054 0.010763 -0.006784 1.45590 7.84793 15.54218 -0.072777 -0.019282 0.000511 6.05860 2.03417 13.82723 -0.033537 -0.001975 -0.045922 5.06114 2.89764 15.54218 -0.072777 -0.019282 0.000511 2.45337 6.98447 13.82723 -0.033537 -0.001975 -0.045922 0.16473 7.08456 15.17769 0.018798 -0.004480 0.002362 0.24733 2.43381 14.51458 0.025129 -0.003591 0.000479 3.76997 2.13426 15.17769 0.018798 -0.004480 0.002362 3.85257 7.38410 14.51458 0.025129 -0.003591 0.000479 1.05139 1.24113 19.79422 -0.016859 -0.048019 0.007769 1.24048 6.96232 21.66212 -0.002735 -0.001360 -0.005466 4.65662 6.19142 19.79422 -0.016859 -0.048019 0.007769 4.84572 2.01202 21.66212 -0.002735 -0.001360 -0.005466 2.06025 0.12297 20.37043 -0.016697 -0.025480 0.012185 2.12277 8.20889 21.41867 0.020039 0.001558 0.003891 5.66549 5.07327 20.37043 -0.016697 -0.025480 0.012185 5.72801 3.25859 21.41867 0.020039 0.001558 0.003891 0.94887 4.85392 20.55016 -0.008173 0.007143 0.008971 1.08269 3.16859 22.21230 0.023715 0.022802 -0.060105 4.55411 -0.09637 20.55016 -0.008173 0.007143 0.008971 4.68793 8.11889 22.21230 0.023715 0.022802 -0.060105 1.90194 6.02759 19.97145 0.001757 -0.007353 0.034315 1.78190 1.95650 21.56370 -0.000440 -0.007904 0.015463 5.50717 1.07730 19.97145 0.001757 -0.007353 0.034315 5.38714 6.90680 21.56370 -0.000440 -0.007904 0.015463 2.68867 5.53351 23.51483 0.005120 0.014153 0.002356 2.43949 3.11642 18.89383 0.003070 -0.006730 0.008181 6.29391 0.58322 23.51483 0.005120 0.014153 0.002356 6.04472 8.06671 18.89383 0.003070 -0.006730 0.008181 0.14818 -0.52804 23.79546 0.014512 -0.025053 0.029206 0.44366 7.86814 18.92660 -0.007433 0.036930 0.018290 3.75341 4.42226 23.79546 0.014512 -0.025053 0.029206 4.04889 2.91784 18.92660 -0.007433 0.036930 0.018290 ----------------------------------------------------------------------------------- total drift: -0.001059 -0.000255 -0.007269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6296221414 eV energy without entropy= -504.6211538865 energy(sigma->0) = -504.62538801 d Force = 0.1257561E-02[-0.245E-04, 0.254E-02] d Energy = 0.1216010E-02 0.416E-04 d Force =-0.1095057E+02[-0.109E+02,-0.110E+02] d Ewald =-0.1095065E+02 0.855E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9421524E-03 (-0.9806116E-01) number of electron 320.0000009 magnetization augmentation part 24.2856841 magnetization free energy = -0.499350916423E+03 energy without entropy= -0.499342540628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1832322E-02 (-0.2015769E-02) number of electron 320.0000009 magnetization augmentation part 24.2875934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 0.9218 free energy = -0.499352748745E+03 energy without entropy= -0.499345065997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9766903E-04 (-0.4317126E-04) number of electron 320.0000009 magnetization augmentation part 24.2844465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 0.9330 1.1606 free energy = -0.499352651076E+03 energy without entropy= -0.499343659468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7769706E-04 (-0.3504074E-04) number of electron 320.0000009 magnetization augmentation part 24.2913793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 1.8929 0.9671 0.3486 free energy = -0.499352728773E+03 energy without entropy= -0.499346479454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1235386E-03 (-0.1628065E-04) number of electron 320.0000009 magnetization augmentation part 24.2866793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 2.2041 0.9233 0.9233 0.3414 free energy = -0.499352605234E+03 energy without entropy= -0.499344433040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5525362E-05 (-0.1553649E-04) number of electron 320.0000009 magnetization augmentation part 24.2869658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 2.3425 1.0242 1.0242 0.3459 0.4464 free energy = -0.499352610760E+03 energy without entropy= -0.499344526579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3901525E-05 (-0.4434053E-05) number of electron 320.0000009 magnetization augmentation part 24.2869658 magnetization free energy = -0.499352606858E+03 energy without entropy= -0.499344440723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5603 2 -41.5603 3 -44.6080 4 -44.6080 5 -99.9447 6 -95.9610 7 -99.9447 8 -95.9610 9 -79.7434 10 -75.6243 11 -79.7434 12 -75.6241 13 -79.9640 14 -75.2556 15 -79.9640 16 -75.2559 17 -79.2703 18 -76.1051 19 -79.2703 20 -76.1051 21 -79.6227 22 -75.8940 23 -79.6227 24 -75.8942 25 -78.3862 26 -77.0307 27 -78.3862 28 -77.0307 29 -78.5446 30 -76.5385 31 -78.5446 32 -76.5385 33 -77.4884 34 -77.3119 35 -77.4883 36 -77.3119 37 -80.6661 38 -80.6663 39 -80.6661 40 -80.6663 41 -80.5527 42 -80.8188 43 -80.5527 44 -80.8188 45 -81.7353 46 -79.8650 47 -81.7353 48 -79.8650 49 -42.3171 50 -39.4679 51 -42.3171 52 -39.4678 53 -42.1394 54 -40.2873 55 -42.1394 56 -40.2873 57 -42.3763 58 -39.7625 59 -42.3763 60 -39.7625 61 -42.1221 62 -39.6855 63 -42.1221 64 -39.6856 65 -41.2489 66 -39.6354 67 -41.2489 68 -39.6355 69 -40.0296 70 -41.0522 71 -40.0295 72 -41.0522 73 -43.4952 74 -44.1789 75 -43.4952 76 -44.1789 77 -43.9475 78 -43.8940 79 -43.9475 80 -43.8940 81 -43.6456 82 -44.8749 83 -43.6456 84 -44.8749 85 -43.4149 86 -43.8943 87 -43.4149 88 -43.8943 89 -45.6123 90 -43.2402 91 -45.6123 92 -43.2402 93 -45.5143 94 -43.1446 95 -45.5143 96 -43.1446 E-fermi : -1.7840 XC(G=0): -4.2946 alpha+bet : -3.1374 Fermi energy: -1.7840263262 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3952 2.00000 2 -28.3774 2.00000 3 -26.4340 2.00000 4 -26.4263 2.00000 5 -25.6763 2.00000 6 -25.6209 2.00000 7 -25.4591 2.00000 8 -25.4216 2.00000 9 -25.3150 2.00000 10 -25.1314 2.00000 11 -24.9956 2.00000 12 -24.9922 2.00000 13 -24.5410 2.00000 14 -24.5385 2.00000 15 -24.3707 2.00000 16 -24.3496 2.00000 17 -24.2409 2.00000 18 -24.2210 2.00000 19 -24.2040 2.00000 20 -24.2018 2.00000 21 -24.0249 2.00000 22 -23.9114 2.00000 23 -23.3043 2.00000 24 -23.2886 2.00000 25 -23.1202 2.00000 26 -23.1114 2.00000 27 -22.1314 2.00000 28 -22.1279 2.00000 29 -21.8052 2.00000 30 -21.8039 2.00000 31 -21.5606 2.00000 32 -21.4792 2.00000 33 -21.2019 2.00000 34 -21.1018 2.00000 35 -20.3071 2.00000 36 -20.2621 2.00000 37 -20.2307 2.00000 38 -20.1946 2.00000 39 -20.0311 2.00000 40 -19.9525 2.00000 41 -14.7189 2.00000 42 -14.3109 2.00000 43 -14.2788 2.00000 44 -14.2746 2.00000 45 -13.7422 2.00000 46 -13.6080 2.00000 47 -13.2820 2.00000 48 -13.2589 2.00000 49 -13.1292 2.00000 50 -12.9178 2.00000 51 -12.8679 2.00000 52 -12.7281 2.00000 53 -12.6594 2.00000 54 -12.5688 2.00000 55 -11.9686 2.00000 56 -11.7813 2.00000 57 -11.6051 2.00000 58 -11.4933 2.00000 59 -11.4829 2.00000 60 -11.3504 2.00000 61 -11.2814 2.00000 62 -11.1015 2.00000 63 -11.0227 2.00000 64 -10.9980 2.00000 65 -10.8059 2.00000 66 -10.8005 2.00000 67 -10.6446 2.00000 68 -10.6068 2.00000 69 -10.4776 2.00000 70 -10.4246 2.00000 71 -10.3092 2.00000 72 -10.1496 2.00000 73 -10.0336 2.00000 74 -9.9998 2.00000 75 -9.9605 2.00000 76 -9.9544 2.00000 77 -9.9205 2.00000 78 -9.7427 2.00000 79 -9.6680 2.00000 80 -9.6651 2.00000 81 -9.6505 2.00000 82 -9.5195 2.00000 83 -9.5164 2.00000 84 -9.3820 2.00000 85 -9.1398 2.00000 86 -8.7743 2.00000 87 -8.6665 2.00000 88 -8.5807 2.00000 89 -8.5191 2.00000 90 -8.4101 2.00000 91 -8.3834 2.00000 92 -8.3278 2.00000 93 -8.3218 2.00000 94 -8.2577 2.00000 95 -8.1205 2.00000 96 -8.1175 2.00000 97 -8.0362 2.00000 98 -8.0048 2.00000 99 -7.9435 2.00000 100 -7.8669 2.00000 101 -7.8505 2.00000 102 -7.8025 2.00000 103 -7.7960 2.00000 104 -7.7311 2.00000 105 -7.7220 2.00000 106 -7.7102 2.00000 107 -7.7064 2.00000 108 -7.6169 2.00000 109 -7.6106 2.00000 110 -7.5603 2.00000 111 -7.5375 2.00000 112 -7.4274 2.00000 113 -7.4177 2.00000 114 -7.2288 2.00000 115 -7.0607 2.00000 116 -6.8962 2.00000 117 -6.7781 2.00000 118 -6.7503 2.00000 119 -6.7041 2.00000 120 -6.6664 2.00000 121 -6.6484 2.00000 122 -6.6471 2.00000 123 -6.4533 2.00000 124 -6.4186 2.00000 125 -6.2523 2.00000 126 -6.1764 2.00000 127 -6.0704 2.00000 128 -6.0455 2.00000 129 -6.0062 2.00000 130 -5.9656 2.00000 131 -5.9250 2.00000 132 -5.8666 2.00000 133 -5.3678 2.00000 134 -5.2848 2.00000 135 -5.2722 2.00000 136 -5.2049 2.00000 137 -4.9904 2.00000 138 -4.9351 2.00000 139 -4.8366 2.00000 140 -4.7061 2.00000 141 -4.4972 2.00000 142 -4.4299 2.00000 143 -4.3611 2.00000 144 -4.2441 2.00000 145 -4.1988 2.00000 146 -4.1041 2.00000 147 -3.8856 2.00000 148 -3.8599 2.00000 149 -3.7317 2.00000 150 -3.7292 2.00000 151 -3.6300 2.00000 152 -3.6119 2.00000 153 -3.4523 2.00000 154 -3.3579 2.00000 155 -2.4113 2.00000 156 -2.3464 2.00000 157 -2.1872 2.00000 158 -2.0877 2.00000 159 -1.8736 1.98871 160 -1.8436 1.90825 161 -1.7513 0.35397 162 -0.5497 0.00000 163 -0.0558 0.00000 164 0.0517 0.00000 165 0.6496 0.00000 166 1.0423 0.00000 167 1.4735 0.00000 168 1.6351 0.00000 169 1.7865 0.00000 170 1.8862 0.00000 171 2.0084 0.00000 172 2.1586 0.00000 173 2.4527 0.00000 174 2.4584 0.00000 175 2.6798 0.00000 176 2.7115 0.00000 177 2.8155 0.00000 178 2.8999 0.00000 179 2.9197 0.00000 180 3.0383 0.00000 181 3.0408 0.00000 182 3.1411 0.00000 183 3.1870 0.00000 184 3.2208 0.00000 185 3.3083 0.00000 186 3.4569 0.00000 187 3.5199 0.00000 188 3.6344 0.00000 189 3.6963 0.00000 190 3.7819 0.00000 191 3.8479 0.00000 192 3.9769 0.00000 193 4.0112 0.00000 194 4.1483 0.00000 195 4.1490 0.00000 196 4.2315 0.00000 197 4.3308 0.00000 198 4.3362 0.00000 199 4.4888 0.00000 200 4.5342 0.00000 201 4.6821 0.00000 202 4.6931 0.00000 203 4.9272 0.00000 204 4.9509 0.00000 205 5.0414 0.00000 206 5.1455 0.00000 207 5.1621 0.00000 208 5.2378 0.00000 209 5.2656 0.00000 210 5.3510 0.00000 211 5.3714 0.00000 212 5.4504 0.00000 213 5.4839 0.00000 214 5.5909 0.00000 215 5.6443 0.00000 216 5.6660 0.00000 217 5.7152 0.00000 218 5.7242 0.00000 219 5.7813 0.00000 220 5.8737 0.00000 221 5.9348 0.00000 222 5.9359 0.00000 223 5.9863 0.00000 224 6.0303 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3884 2.00000 2 -28.3795 2.00000 3 -26.4319 2.00000 4 -26.4280 2.00000 5 -25.6636 2.00000 6 -25.6359 2.00000 7 -25.4536 2.00000 8 -25.4343 2.00000 9 -25.2705 2.00000 10 -25.1757 2.00000 11 -25.0090 2.00000 12 -25.0065 2.00000 13 -24.6015 2.00000 14 -24.5883 2.00000 15 -24.3647 2.00000 16 -24.3541 2.00000 17 -24.2840 2.00000 18 -24.2726 2.00000 19 -24.1037 2.00000 20 -24.0748 2.00000 21 -23.9890 2.00000 22 -23.9132 2.00000 23 -23.3031 2.00000 24 -23.2952 2.00000 25 -23.1169 2.00000 26 -23.1123 2.00000 27 -22.1276 2.00000 28 -22.1254 2.00000 29 -21.8313 2.00000 30 -21.8300 2.00000 31 -21.5196 2.00000 32 -21.4781 2.00000 33 -21.1720 2.00000 34 -21.1245 2.00000 35 -20.2884 2.00000 36 -20.2628 2.00000 37 -20.2381 2.00000 38 -20.2230 2.00000 39 -20.0046 2.00000 40 -19.9656 2.00000 41 -14.7052 2.00000 42 -14.5237 2.00000 43 -14.2918 2.00000 44 -14.2832 2.00000 45 -13.7383 2.00000 46 -13.6575 2.00000 47 -13.2813 2.00000 48 -13.2126 2.00000 49 -13.0547 2.00000 50 -13.0177 2.00000 51 -12.9642 2.00000 52 -12.8552 2.00000 53 -12.6032 2.00000 54 -12.4346 2.00000 55 -11.9043 2.00000 56 -11.8532 2.00000 57 -11.5074 2.00000 58 -11.4630 2.00000 59 -11.3118 2.00000 60 -11.2426 2.00000 61 -11.1919 2.00000 62 -11.0986 2.00000 63 -10.9835 2.00000 64 -10.9832 2.00000 65 -10.7907 2.00000 66 -10.7008 2.00000 67 -10.6946 2.00000 68 -10.6540 2.00000 69 -10.5235 2.00000 70 -10.4847 2.00000 71 -10.2207 2.00000 72 -10.1134 2.00000 73 -10.0753 2.00000 74 -9.9782 2.00000 75 -9.9341 2.00000 76 -9.9258 2.00000 77 -9.8876 2.00000 78 -9.8674 2.00000 79 -9.7219 2.00000 80 -9.6877 2.00000 81 -9.6059 2.00000 82 -9.5169 2.00000 83 -9.4690 2.00000 84 -9.3644 2.00000 85 -9.0823 2.00000 86 -8.8140 2.00000 87 -8.7340 2.00000 88 -8.6054 2.00000 89 -8.5187 2.00000 90 -8.4355 2.00000 91 -8.3852 2.00000 92 -8.3807 2.00000 93 -8.2410 2.00000 94 -8.2287 2.00000 95 -8.0830 2.00000 96 -8.0687 2.00000 97 -8.0225 2.00000 98 -8.0191 2.00000 99 -8.0018 2.00000 100 -7.9853 2.00000 101 -7.9077 2.00000 102 -7.9035 2.00000 103 -7.8190 2.00000 104 -7.7858 2.00000 105 -7.7029 2.00000 106 -7.6649 2.00000 107 -7.6552 2.00000 108 -7.6123 2.00000 109 -7.5653 2.00000 110 -7.5386 2.00000 111 -7.5160 2.00000 112 -7.4885 2.00000 113 -7.3875 2.00000 114 -7.3587 2.00000 115 -6.9826 2.00000 116 -6.9505 2.00000 117 -6.7677 2.00000 118 -6.7598 2.00000 119 -6.7040 2.00000 120 -6.6853 2.00000 121 -6.6453 2.00000 122 -6.6065 2.00000 123 -6.3601 2.00000 124 -6.3398 2.00000 125 -6.2392 2.00000 126 -6.2164 2.00000 127 -6.1899 2.00000 128 -6.0790 2.00000 129 -6.0124 2.00000 130 -6.0003 2.00000 131 -5.9686 2.00000 132 -5.9563 2.00000 133 -5.3879 2.00000 134 -5.3364 2.00000 135 -5.2498 2.00000 136 -5.2041 2.00000 137 -4.9668 2.00000 138 -4.9374 2.00000 139 -4.8268 2.00000 140 -4.7599 2.00000 141 -4.4780 2.00000 142 -4.4553 2.00000 143 -4.3002 2.00000 144 -4.2548 2.00000 145 -4.2041 2.00000 146 -4.1729 2.00000 147 -3.8854 2.00000 148 -3.8836 2.00000 149 -3.7157 2.00000 150 -3.7050 2.00000 151 -3.6362 2.00000 152 -3.6339 2.00000 153 -3.4183 2.00000 154 -3.3706 2.00000 155 -2.3843 2.00000 156 -2.3531 2.00000 157 -2.1587 2.00000 158 -2.1098 2.00000 159 -1.8729 1.98805 160 -1.8583 1.96427 161 -1.4037 0.00000 162 -0.6612 0.00000 163 0.0668 0.00000 164 0.2308 0.00000 165 0.4870 0.00000 166 0.9523 0.00000 167 1.2231 0.00000 168 1.5182 0.00000 169 1.6418 0.00000 170 1.8166 0.00000 171 2.1333 0.00000 172 2.3047 0.00000 173 2.4013 0.00000 174 2.4848 0.00000 175 2.6206 0.00000 176 2.7065 0.00000 177 2.7757 0.00000 178 2.8833 0.00000 179 3.0799 0.00000 180 3.1256 0.00000 181 3.2125 0.00000 182 3.2394 0.00000 183 3.3104 0.00000 184 3.3189 0.00000 185 3.3371 0.00000 186 3.4098 0.00000 187 3.4531 0.00000 188 3.6478 0.00000 189 3.7509 0.00000 190 3.8018 0.00000 191 3.8540 0.00000 192 3.9769 0.00000 193 4.0598 0.00000 194 4.1273 0.00000 195 4.1296 0.00000 196 4.3717 0.00000 197 4.4511 0.00000 198 4.5081 0.00000 199 4.5529 0.00000 200 4.6562 0.00000 201 4.7121 0.00000 202 4.7338 0.00000 203 4.8253 0.00000 204 4.8774 0.00000 205 4.8960 0.00000 206 5.0081 0.00000 207 5.0639 0.00000 208 5.1663 0.00000 209 5.1768 0.00000 210 5.3365 0.00000 211 5.3996 0.00000 212 5.4349 0.00000 213 5.4728 0.00000 214 5.5177 0.00000 215 5.5893 0.00000 216 5.5941 0.00000 217 5.6614 0.00000 218 5.8034 0.00000 219 5.8051 0.00000 220 5.8885 0.00000 221 5.9303 0.00000 222 5.9304 0.00000 223 6.0014 0.00000 224 6.0636 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3863 2.00000 2 -28.3863 2.00000 3 -26.4301 2.00000 4 -26.4301 2.00000 5 -25.6436 2.00000 6 -25.6436 2.00000 7 -25.4760 2.00000 8 -25.4760 2.00000 9 -25.1661 2.00000 10 -25.1661 2.00000 11 -25.0244 2.00000 12 -25.0244 2.00000 13 -24.5393 2.00000 14 -24.5393 2.00000 15 -24.3603 2.00000 16 -24.3602 2.00000 17 -24.2307 2.00000 18 -24.2307 2.00000 19 -24.2048 2.00000 20 -24.2048 2.00000 21 -23.9622 2.00000 22 -23.9622 2.00000 23 -23.2965 2.00000 24 -23.2965 2.00000 25 -23.1164 2.00000 26 -23.1164 2.00000 27 -22.1298 2.00000 28 -22.1298 2.00000 29 -21.8053 2.00000 30 -21.8052 2.00000 31 -21.5185 2.00000 32 -21.5185 2.00000 33 -21.1557 2.00000 34 -21.1557 2.00000 35 -20.2809 2.00000 36 -20.2807 2.00000 37 -20.2126 2.00000 38 -20.2124 2.00000 39 -19.9925 2.00000 40 -19.9924 2.00000 41 -14.5615 2.00000 42 -14.5615 2.00000 43 -14.2880 2.00000 44 -14.2880 2.00000 45 -13.4864 2.00000 46 -13.4864 2.00000 47 -13.3716 2.00000 48 -13.3716 2.00000 49 -13.0331 2.00000 50 -13.0331 2.00000 51 -12.8136 2.00000 52 -12.8136 2.00000 53 -12.6850 2.00000 54 -12.6850 2.00000 55 -11.7795 2.00000 56 -11.7795 2.00000 57 -11.5528 2.00000 58 -11.5528 2.00000 59 -11.3810 2.00000 60 -11.3810 2.00000 61 -11.2582 2.00000 62 -11.2582 2.00000 63 -10.9771 2.00000 64 -10.9771 2.00000 65 -10.7512 2.00000 66 -10.7511 2.00000 67 -10.6684 2.00000 68 -10.6683 2.00000 69 -10.5959 2.00000 70 -10.5959 2.00000 71 -10.1902 2.00000 72 -10.1902 2.00000 73 -9.9824 2.00000 74 -9.9823 2.00000 75 -9.9418 2.00000 76 -9.9418 2.00000 77 -9.7473 2.00000 78 -9.7473 2.00000 79 -9.6601 2.00000 80 -9.6601 2.00000 81 -9.6551 2.00000 82 -9.6550 2.00000 83 -9.4739 2.00000 84 -9.4739 2.00000 85 -8.9448 2.00000 86 -8.9448 2.00000 87 -8.5980 2.00000 88 -8.5980 2.00000 89 -8.4704 2.00000 90 -8.4704 2.00000 91 -8.3549 2.00000 92 -8.3549 2.00000 93 -8.3263 2.00000 94 -8.3263 2.00000 95 -8.0941 2.00000 96 -8.0941 2.00000 97 -8.0157 2.00000 98 -8.0156 2.00000 99 -7.9250 2.00000 100 -7.9250 2.00000 101 -7.8663 2.00000 102 -7.8663 2.00000 103 -7.7394 2.00000 104 -7.7394 2.00000 105 -7.6859 2.00000 106 -7.6859 2.00000 107 -7.6164 2.00000 108 -7.6164 2.00000 109 -7.5597 2.00000 110 -7.5596 2.00000 111 -7.4887 2.00000 112 -7.4885 2.00000 113 -7.3591 2.00000 114 -7.3591 2.00000 115 -7.0391 2.00000 116 -7.0391 2.00000 117 -6.8129 2.00000 118 -6.8129 2.00000 119 -6.7096 2.00000 120 -6.7096 2.00000 121 -6.6011 2.00000 122 -6.6010 2.00000 123 -6.3999 2.00000 124 -6.3999 2.00000 125 -6.1440 2.00000 126 -6.1440 2.00000 127 -6.0883 2.00000 128 -6.0883 2.00000 129 -6.0152 2.00000 130 -6.0152 2.00000 131 -5.8970 2.00000 132 -5.8970 2.00000 133 -5.3071 2.00000 134 -5.3071 2.00000 135 -5.2389 2.00000 136 -5.2388 2.00000 137 -4.9686 2.00000 138 -4.9686 2.00000 139 -4.7591 2.00000 140 -4.7591 2.00000 141 -4.4536 2.00000 142 -4.4535 2.00000 143 -4.2891 2.00000 144 -4.2890 2.00000 145 -4.1953 2.00000 146 -4.1952 2.00000 147 -3.8796 2.00000 148 -3.8795 2.00000 149 -3.7003 2.00000 150 -3.7001 2.00000 151 -3.6542 2.00000 152 -3.6541 2.00000 153 -3.3984 2.00000 154 -3.3984 2.00000 155 -2.3720 2.00000 156 -2.3718 2.00000 157 -2.1375 2.00000 158 -2.1373 2.00000 159 -1.8629 1.97438 160 -1.8627 1.97387 161 -1.3467 0.00000 162 -1.3467 0.00000 163 0.3010 0.00000 164 0.3010 0.00000 165 1.1011 0.00000 166 1.1011 0.00000 167 1.2067 0.00000 168 1.2067 0.00000 169 1.7014 0.00000 170 1.7014 0.00000 171 2.0192 0.00000 172 2.0192 0.00000 173 2.4518 0.00000 174 2.4518 0.00000 175 2.6928 0.00000 176 2.6928 0.00000 177 2.9197 0.00000 178 2.9197 0.00000 179 3.0765 0.00000 180 3.0765 0.00000 181 3.1651 0.00000 182 3.1651 0.00000 183 3.2608 0.00000 184 3.2608 0.00000 185 3.3425 0.00000 186 3.3425 0.00000 187 3.5880 0.00000 188 3.5880 0.00000 189 3.6935 0.00000 190 3.6935 0.00000 191 3.9538 0.00000 192 3.9538 0.00000 193 4.2180 0.00000 194 4.2180 0.00000 195 4.2955 0.00000 196 4.2955 0.00000 197 4.4387 0.00000 198 4.4388 0.00000 199 4.5184 0.00000 200 4.5184 0.00000 201 4.7180 0.00000 202 4.7181 0.00000 203 4.8289 0.00000 204 4.8290 0.00000 205 4.9493 0.00000 206 4.9493 0.00000 207 5.0601 0.00000 208 5.0601 0.00000 209 5.1040 0.00000 210 5.1040 0.00000 211 5.3456 0.00000 212 5.3456 0.00000 213 5.4490 0.00000 214 5.4491 0.00000 215 5.6027 0.00000 216 5.6028 0.00000 217 5.7108 0.00000 218 5.7108 0.00000 219 5.7226 0.00000 220 5.7226 0.00000 221 5.8528 0.00000 222 5.8528 0.00000 223 5.9100 0.00000 224 5.9101 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3847 2.00000 2 -28.3832 2.00000 3 -26.4301 2.00000 4 -26.4298 2.00000 5 -25.6501 2.00000 6 -25.6293 2.00000 7 -25.4875 2.00000 8 -25.4799 2.00000 9 -25.1685 2.00000 10 -25.1489 2.00000 11 -25.0737 2.00000 12 -25.0033 2.00000 13 -24.6074 2.00000 14 -24.5989 2.00000 15 -24.3598 2.00000 16 -24.3590 2.00000 17 -24.2807 2.00000 18 -24.2736 2.00000 19 -24.1037 2.00000 20 -24.0728 2.00000 21 -23.9745 2.00000 22 -23.9234 2.00000 23 -23.3010 2.00000 24 -23.2969 2.00000 25 -23.1194 2.00000 26 -23.1104 2.00000 27 -22.1266 2.00000 28 -22.1265 2.00000 29 -21.8377 2.00000 30 -21.8275 2.00000 31 -21.5125 2.00000 32 -21.4747 2.00000 33 -21.1808 2.00000 34 -21.1220 2.00000 35 -20.2863 2.00000 36 -20.2699 2.00000 37 -20.2325 2.00000 38 -20.2245 2.00000 39 -20.0061 2.00000 40 -19.9631 2.00000 41 -14.6448 2.00000 42 -14.6226 2.00000 43 -14.2945 2.00000 44 -14.2818 2.00000 45 -13.6319 2.00000 46 -13.5299 2.00000 47 -13.3406 2.00000 48 -13.3251 2.00000 49 -13.0739 2.00000 50 -13.0732 2.00000 51 -12.9339 2.00000 52 -12.8876 2.00000 53 -12.6268 2.00000 54 -12.4610 2.00000 55 -11.7806 2.00000 56 -11.6592 2.00000 57 -11.5808 2.00000 58 -11.5562 2.00000 59 -11.3582 2.00000 60 -11.2594 2.00000 61 -11.1979 2.00000 62 -11.0618 2.00000 63 -10.9938 2.00000 64 -10.9483 2.00000 65 -10.7858 2.00000 66 -10.7411 2.00000 67 -10.7331 2.00000 68 -10.6639 2.00000 69 -10.5455 2.00000 70 -10.4954 2.00000 71 -10.1554 2.00000 72 -10.0993 2.00000 73 -10.0202 2.00000 74 -9.9975 2.00000 75 -9.9580 2.00000 76 -9.9172 2.00000 77 -9.8959 2.00000 78 -9.8198 2.00000 79 -9.7038 2.00000 80 -9.6377 2.00000 81 -9.6238 2.00000 82 -9.5796 2.00000 83 -9.4475 2.00000 84 -9.4132 2.00000 85 -9.0175 2.00000 86 -8.9837 2.00000 87 -8.7044 2.00000 88 -8.6017 2.00000 89 -8.4971 2.00000 90 -8.4953 2.00000 91 -8.4362 2.00000 92 -8.3458 2.00000 93 -8.2374 2.00000 94 -8.1959 2.00000 95 -8.1374 2.00000 96 -8.0483 2.00000 97 -8.0298 2.00000 98 -8.0062 2.00000 99 -7.9962 2.00000 100 -7.9929 2.00000 101 -7.8900 2.00000 102 -7.8632 2.00000 103 -7.7741 2.00000 104 -7.7441 2.00000 105 -7.7270 2.00000 106 -7.6867 2.00000 107 -7.6267 2.00000 108 -7.5678 2.00000 109 -7.5484 2.00000 110 -7.5204 2.00000 111 -7.4942 2.00000 112 -7.4546 2.00000 113 -7.4103 2.00000 114 -7.3333 2.00000 115 -7.1034 2.00000 116 -6.9936 2.00000 117 -6.8844 2.00000 118 -6.7479 2.00000 119 -6.6973 2.00000 120 -6.6965 2.00000 121 -6.6160 2.00000 122 -6.5434 2.00000 123 -6.4212 2.00000 124 -6.2595 2.00000 125 -6.2284 2.00000 126 -6.2166 2.00000 127 -6.1824 2.00000 128 -6.1306 2.00000 129 -6.0127 2.00000 130 -6.0041 2.00000 131 -5.9672 2.00000 132 -5.9488 2.00000 133 -5.4170 2.00000 134 -5.2994 2.00000 135 -5.2383 2.00000 136 -5.1834 2.00000 137 -4.9483 2.00000 138 -4.9392 2.00000 139 -4.8302 2.00000 140 -4.7913 2.00000 141 -4.5024 2.00000 142 -4.4116 2.00000 143 -4.3259 2.00000 144 -4.2639 2.00000 145 -4.1943 2.00000 146 -4.1641 2.00000 147 -3.8889 2.00000 148 -3.8730 2.00000 149 -3.7459 2.00000 150 -3.6791 2.00000 151 -3.6577 2.00000 152 -3.6367 2.00000 153 -3.4020 2.00000 154 -3.3714 2.00000 155 -2.4017 2.00000 156 -2.3470 2.00000 157 -2.1630 2.00000 158 -2.0982 2.00000 159 -1.8686 1.98326 160 -1.8585 1.96483 161 -1.1104 0.00000 162 -1.0228 0.00000 163 -0.0606 0.00000 164 0.0680 0.00000 165 0.7846 0.00000 166 0.9898 0.00000 167 1.4130 0.00000 168 1.5617 0.00000 169 1.8391 0.00000 170 1.8885 0.00000 171 2.0360 0.00000 172 2.0753 0.00000 173 2.5090 0.00000 174 2.5286 0.00000 175 2.5975 0.00000 176 2.7394 0.00000 177 2.8033 0.00000 178 2.8111 0.00000 179 2.9956 0.00000 180 3.0385 0.00000 181 3.1694 0.00000 182 3.1944 0.00000 183 3.2485 0.00000 184 3.3037 0.00000 185 3.3506 0.00000 186 3.3514 0.00000 187 3.5998 0.00000 188 3.6092 0.00000 189 3.6877 0.00000 190 3.7097 0.00000 191 3.8160 0.00000 192 3.8235 0.00000 193 4.0942 0.00000 194 4.1710 0.00000 195 4.2924 0.00000 196 4.3109 0.00000 197 4.4114 0.00000 198 4.4684 0.00000 199 4.5664 0.00000 200 4.6219 0.00000 201 4.7096 0.00000 202 4.8373 0.00000 203 4.8514 0.00000 204 4.9476 0.00000 205 4.9670 0.00000 206 4.9766 0.00000 207 5.0271 0.00000 208 5.1665 0.00000 209 5.2439 0.00000 210 5.3131 0.00000 211 5.4106 0.00000 212 5.4133 0.00000 213 5.4774 0.00000 214 5.5148 0.00000 215 5.5787 0.00000 216 5.6271 0.00000 217 5.6894 0.00000 218 5.6936 0.00000 219 5.7701 0.00000 220 5.8295 0.00000 221 5.8522 0.00000 222 5.8977 0.00000 223 5.9841 0.00000 224 5.9888 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.682 -0.001 0.002 -0.001 -0.001 0.006 -0.004 9.682 30.959 -0.003 0.012 -0.007 -0.006 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.001 -0.006 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.000 -0.004 0.000 -0.000 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.006 0.010 -0.001 -0.002 0.003 0.001 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.041 0.018 -0.002 0.005 -0.003 0.008 0.016 -0.011 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.093 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.016 -0.001 -0.005 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.008 0.008 -0.017 0.001 -0.001 0.015 -0.018 -0.000 -0.002 0.002 0.013 0.003 -0.008 0.044 -0.008 0.022 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289208 Edisp (eV): -5.27857 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78893.27157 79143.40949-85699.38791 -342.91314 474.03535 178.67125 Hartree 83669.05153 83952.49577-78009.69283 -146.21287 224.07771 130.37939 E(xc) -1470.19052 -1470.15205 -1473.37109 -0.92764 1.32737 0.32992 Local ************************159350.15661 443.33796 -641.20436 -307.15444 n-local -843.64088 -836.54987 -854.64282 -2.88786 1.73000 0.76250 augment 206.37239 209.97956 219.58598 2.95451 -3.74607 0.00825 Kinetic 6057.51752 6095.02407 6257.41322 46.59896 -55.92680 -2.96438 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72601 -6.67331 -5.84735 0.03880 0.10140 -0.03281 ------------------------------------------------------------------------------------- Total 3.21233 -2.17387 -3.04756 -0.01127 0.39459 -0.00032 in kB 2.77289 -1.87649 -2.63066 -0.00973 0.34061 -0.00028 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.292E+01 0.501E+00 0.147E+03 -.223E+01 -.192E+00 -.148E+03 -.658E+00 -.338E+00 0.140E+01 0.135E-03 0.449E-03 -.784E-03 0.292E+01 0.502E+00 0.147E+03 -.223E+01 -.192E+00 -.148E+03 -.658E+00 -.338E+00 0.140E+01 0.270E-03 -.357E-03 -.798E-03 0.882E+00 -.193E+01 -.277E+03 -.121E+01 0.136E+01 0.276E+03 0.323E+00 0.579E+00 0.113E+01 0.605E-04 0.123E-03 -.816E-03 0.882E+00 -.193E+01 -.277E+03 -.121E+01 0.136E+01 0.276E+03 0.323E+00 0.579E+00 0.113E+01 0.614E-04 0.103E-03 -.822E-03 -.738E+01 -.991E+01 -.291E+03 0.591E+01 0.114E+02 0.285E+03 0.145E+01 -.148E+01 0.550E+01 -.445E-03 0.868E-04 -.340E-02 0.704E+01 0.426E+01 0.993E+03 -.841E+01 -.686E+01 -.999E+03 0.132E+01 0.264E+01 0.632E+01 0.715E-03 0.138E-02 -.314E-02 -.738E+01 -.991E+01 -.291E+03 0.591E+01 0.114E+02 0.285E+03 0.145E+01 -.148E+01 0.550E+01 -.472E-03 -.977E-04 -.355E-02 0.704E+01 0.426E+01 0.993E+03 -.841E+01 -.686E+01 -.999E+03 0.132E+01 0.264E+01 0.632E+01 0.702E-03 0.103E-02 -.172E-02 -.185E+03 0.105E+03 -.187E+03 0.220E+03 -.126E+03 0.177E+03 -.351E+02 0.209E+02 0.983E+01 0.840E-03 0.859E-03 -.240E-02 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.329E+02 -.274E+02 0.168E+02 -.248E-02 -.257E-02 -.234E-02 -.185E+03 0.105E+03 -.187E+03 0.220E+03 -.126E+03 0.177E+03 -.351E+02 0.209E+02 0.983E+01 0.812E-03 0.935E-03 -.216E-02 0.212E+03 -.153E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.329E+02 -.274E+02 0.168E+02 0.108E-02 -.706E-02 -.143E-02 -.309E+02 -.962E+02 -.843E+03 0.346E+02 0.108E+03 0.874E+03 -.380E+01 -.121E+02 -.315E+02 0.197E-02 0.532E-04 0.125E-03 -.968E+01 0.230E+03 0.126E+04 0.116E+02 -.272E+03 -.130E+04 -.199E+01 0.413E+02 0.344E+02 0.167E-02 -.467E-03 0.554E-02 -.309E+02 -.962E+02 -.843E+03 0.346E+02 0.108E+03 0.874E+03 -.380E+01 -.121E+02 -.315E+02 0.196E-02 -.458E-04 0.966E-04 -.968E+01 0.230E+03 0.126E+04 0.116E+02 -.272E+03 -.130E+04 -.199E+01 0.413E+02 0.344E+02 0.219E-02 -.772E-02 0.234E-02 0.948E+01 -.190E+03 0.619E+02 -.121E+02 0.228E+03 -.951E+02 0.262E+01 -.382E+02 0.332E+02 0.102E-02 0.253E-02 0.185E-02 0.591E+02 0.101E+03 0.487E+03 -.642E+02 -.114E+03 -.458E+03 0.510E+01 0.131E+02 -.294E+02 0.589E-03 0.121E-02 -.355E-02 0.948E+01 -.190E+03 0.619E+02 -.121E+02 0.228E+03 -.951E+02 0.262E+01 -.382E+02 0.332E+02 0.945E-03 0.205E-02 0.186E-02 0.591E+02 0.101E+03 0.487E+03 -.642E+02 -.114E+03 -.458E+03 0.510E+01 0.131E+02 -.294E+02 -.125E-03 -.140E-02 0.881E-03 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.561E+01 0.144E-02 0.667E-04 -.656E-03 -.238E+03 -.100E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.192E+02 0.733E+01 -.459E-02 -.335E-02 -.123E-02 0.173E+03 0.148E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.561E+01 0.139E-02 0.259E-04 -.921E-03 -.238E+03 -.100E+03 0.104E+04 0.273E+03 0.120E+03 -.105E+04 -.347E+02 -.192E+02 0.733E+01 -.915E-03 -.328E-03 -.918E-03 -.124E+02 -.229E+02 0.216E+03 0.224E+01 0.236E+02 -.255E+03 0.102E+02 -.743E+00 0.381E+02 -.315E-02 -.302E-02 -.809E-03 0.180E+02 0.361E+02 0.591E+03 -.968E+01 -.470E+02 -.564E+03 -.836E+01 0.108E+02 -.264E+02 -.124E-02 0.459E-04 -.450E-02 -.124E+02 -.229E+02 0.216E+03 0.224E+01 0.236E+02 -.255E+03 0.102E+02 -.743E+00 0.381E+02 -.341E-02 -.393E-02 -.274E-03 0.180E+02 0.361E+02 0.591E+03 -.968E+01 -.470E+02 -.564E+03 -.836E+01 0.108E+02 -.264E+02 0.642E-03 -.382E-02 -.499E-02 -.367E+02 0.314E+02 0.759E+02 0.742E+02 -.386E+02 -.569E+02 -.374E+02 0.723E+01 -.190E+02 -.493E-02 0.731E-02 -.494E-02 0.504E+02 -.570E+02 0.761E+03 -.748E+02 0.664E+02 -.752E+03 0.245E+02 -.935E+01 -.901E+01 -.217E-02 -.739E-02 0.220E-02 -.367E+02 0.314E+02 0.759E+02 0.742E+02 -.386E+02 -.569E+02 -.374E+02 0.723E+01 -.190E+02 -.522E-02 0.832E-02 -.537E-02 0.504E+02 -.570E+02 0.761E+03 -.748E+02 0.664E+02 -.752E+03 0.245E+02 -.935E+01 -.901E+01 -.660E-03 -.266E-02 0.209E-02 0.530E+02 -.285E+02 0.178E+03 -.741E+02 0.408E+02 -.149E+03 0.211E+02 -.123E+02 -.292E+02 0.302E-02 -.159E-02 0.163E-03 -.583E+02 -.821E+01 0.510E+03 0.438E+02 -.614E+01 -.485E+03 0.146E+02 0.144E+02 -.255E+02 0.145E-02 0.334E-03 -.526E-02 0.530E+02 -.285E+02 0.178E+03 -.741E+02 0.408E+02 -.149E+03 0.211E+02 -.123E+02 -.292E+02 0.287E-02 -.264E-02 -.183E-02 -.583E+02 -.821E+01 0.510E+03 0.438E+02 -.614E+01 -.485E+03 0.146E+02 0.144E+02 -.255E+02 0.274E-02 0.225E-03 -.349E-02 0.808E+01 0.499E+00 -.747E+03 -.256E+02 0.387E+00 0.774E+03 0.175E+02 -.884E+00 -.270E+02 0.451E-02 -.511E-03 -.182E-02 0.182E+02 0.556E+01 -.108E+04 -.358E+02 0.131E+02 0.111E+04 0.177E+02 -.186E+02 -.275E+02 -.883E-03 -.255E-02 -.835E-03 0.808E+01 0.499E+00 -.747E+03 -.256E+02 0.387E+00 0.774E+03 0.175E+02 -.884E+00 -.270E+02 0.450E-02 -.582E-03 -.176E-02 0.182E+02 0.556E+01 -.108E+04 -.358E+02 0.131E+02 0.111E+04 0.177E+02 -.186E+02 -.275E+02 -.884E-03 -.256E-02 -.870E-03 0.266E+01 0.107E+01 -.800E+03 0.121E+02 0.142E+01 0.827E+03 -.148E+02 -.246E+01 -.271E+02 0.328E-02 0.315E-02 -.258E-02 -.320E+02 0.181E+02 -.107E+04 0.673E+02 -.996E+01 0.108E+04 -.353E+02 -.813E+01 -.148E+02 -.349E-02 0.459E-02 -.372E-03 0.266E+01 0.107E+01 -.800E+03 0.121E+02 0.142E+01 0.827E+03 -.148E+02 -.246E+01 -.271E+02 0.327E-02 0.322E-02 -.262E-02 -.320E+02 0.181E+02 -.107E+04 0.673E+02 -.996E+01 0.108E+04 -.353E+02 -.813E+01 -.148E+02 -.349E-02 0.460E-02 -.343E-03 -.244E+02 -.438E+02 -.109E+04 0.453E+02 0.548E+02 0.106E+04 -.210E+02 -.110E+02 0.351E+02 0.171E-02 -.875E-03 -.407E-02 0.468E+01 -.890E+01 -.415E+03 -.343E+01 0.203E+02 0.441E+03 -.122E+01 -.114E+02 -.260E+02 0.157E-02 0.444E-03 -.143E-02 -.244E+02 -.438E+02 -.109E+04 0.453E+02 0.548E+02 0.106E+04 -.210E+02 -.110E+02 0.351E+02 0.171E-02 -.858E-03 -.407E-02 0.468E+01 -.890E+01 -.415E+03 -.343E+01 0.203E+02 0.441E+03 -.122E+01 -.114E+02 -.260E+02 0.156E-02 0.576E-03 -.125E-02 0.134E+02 -.443E+02 -.310E+02 -.156E+02 0.498E+02 0.367E+02 0.222E+01 -.552E+01 -.573E+01 -.381E-04 -.175E-03 -.499E-03 0.218E+01 0.155E+02 0.175E+03 -.371E+00 -.186E+02 -.180E+03 -.179E+01 0.307E+01 0.489E+01 -.153E-03 0.202E-03 -.353E-03 0.134E+02 -.443E+02 -.310E+02 -.156E+02 0.498E+02 0.367E+02 0.222E+01 -.552E+01 -.573E+01 -.550E-04 -.232E-03 -.406E-03 0.218E+01 0.155E+02 0.175E+03 -.371E+00 -.186E+02 -.180E+03 -.179E+01 0.307E+01 0.489E+01 0.411E-03 -.602E-03 -.588E-03 -.459E+02 0.345E+02 -.113E+01 0.516E+02 -.394E+02 0.433E+01 -.573E+01 0.495E+01 -.318E+01 -.129E-03 0.109E-04 -.458E-03 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.183E+01 -.230E-03 0.467E-03 -.649E-03 -.459E+02 0.345E+02 -.113E+01 0.516E+02 -.394E+02 0.433E+01 -.573E+01 0.495E+01 -.318E+01 -.178E-03 -.141E-03 -.404E-03 0.393E+02 -.220E+02 0.129E+03 -.444E+02 0.270E+02 -.131E+03 0.516E+01 -.500E+01 0.183E+01 0.858E-04 -.397E-03 -.328E-03 0.517E+02 0.537E+02 0.502E+02 -.574E+02 -.593E+02 -.526E+02 0.571E+01 0.558E+01 0.247E+01 -.251E-03 0.199E-03 -.480E-03 -.362E+02 -.227E+02 0.115E+03 0.425E+02 0.263E+02 -.114E+03 -.623E+01 -.367E+01 -.542E+00 -.262E-03 -.464E-03 -.140E-04 0.517E+02 0.537E+02 0.502E+02 -.574E+02 -.593E+02 -.526E+02 0.571E+01 0.558E+01 0.247E+01 -.305E-03 0.417E-03 -.515E-03 -.362E+02 -.227E+02 0.115E+03 0.425E+02 0.263E+02 -.114E+03 -.623E+01 -.367E+01 -.542E+00 0.254E-03 0.274E-03 -.318E-03 0.328E+02 -.591E+02 0.244E+02 -.362E+02 0.664E+02 -.252E+02 0.343E+01 -.728E+01 0.869E+00 0.150E-04 -.213E-03 -.399E-03 -.102E+02 0.248E+02 0.191E+03 0.110E+02 -.305E+02 -.195E+03 -.735E+00 0.573E+01 0.456E+01 -.322E-03 -.951E-03 -.573E-04 0.328E+02 -.591E+02 0.244E+02 -.362E+02 0.664E+02 -.252E+02 0.343E+01 -.728E+01 0.869E+00 -.401E-04 -.982E-04 -.585E-03 -.102E+02 0.248E+02 0.191E+03 0.110E+02 -.305E+02 -.195E+03 -.735E+00 0.573E+01 0.456E+01 0.584E-04 0.163E-03 -.519E-05 -.679E+02 -.136E+02 0.680E+02 0.754E+02 0.142E+02 -.705E+02 -.747E+01 -.598E+00 0.251E+01 0.953E-04 0.515E-04 -.132E-03 -.160E+01 -.250E+01 0.160E+03 -.150E+01 0.299E+01 -.165E+03 0.308E+01 -.490E+00 0.465E+01 -.472E-03 0.483E-04 -.870E-03 -.679E+02 -.136E+02 0.680E+02 0.754E+02 0.142E+02 -.705E+02 -.747E+01 -.598E+00 0.251E+01 -.220E-04 -.164E-03 -.476E-03 -.160E+01 -.250E+01 0.160E+03 -.150E+01 0.299E+01 -.165E+03 0.308E+01 -.490E+00 0.465E+01 0.456E-04 0.988E-04 -.410E-03 0.300E+02 0.293E+02 0.825E+02 -.322E+02 -.334E+02 -.864E+02 0.226E+01 0.409E+01 0.390E+01 0.151E-03 0.253E-04 0.398E-04 -.609E+02 -.367E+02 0.110E+03 0.677E+02 0.409E+02 -.112E+03 -.680E+01 -.414E+01 0.140E+01 0.317E-04 -.854E-04 -.518E-03 0.300E+02 0.293E+02 0.825E+02 -.322E+02 -.334E+02 -.864E+02 0.226E+01 0.409E+01 0.390E+01 0.178E-03 -.959E-04 -.544E-03 -.609E+02 -.367E+02 0.110E+03 0.677E+02 0.409E+02 -.112E+03 -.680E+01 -.414E+01 0.140E+01 0.811E-04 0.890E-04 -.331E-03 0.426E+01 -.174E+02 -.440E+02 -.553E+01 0.214E+02 0.387E+02 0.126E+01 -.404E+01 0.531E+01 0.740E-04 0.131E-05 -.569E-03 0.154E+02 0.661E+02 -.153E+03 -.160E+02 -.736E+02 0.151E+03 0.590E+00 0.746E+01 0.200E+01 0.503E-04 -.974E-04 -.318E-03 0.426E+01 -.174E+02 -.440E+02 -.553E+01 0.214E+02 0.387E+02 0.126E+01 -.404E+01 0.531E+01 0.716E-04 -.107E-04 -.549E-03 0.154E+02 0.661E+02 -.153E+03 -.160E+02 -.736E+02 0.151E+03 0.590E+00 0.746E+01 0.200E+01 0.498E-04 -.969E-04 -.327E-03 -.495E+02 0.136E+02 -.992E+02 0.556E+02 -.175E+02 0.977E+02 -.614E+01 0.382E+01 0.156E+01 -.813E-04 0.143E-03 -.401E-03 -.481E+02 -.165E+02 -.142E+03 0.540E+02 0.186E+02 0.138E+03 -.587E+01 -.219E+01 0.357E+01 0.916E-04 -.511E-04 -.402E-03 -.495E+02 0.136E+02 -.992E+02 0.556E+02 -.175E+02 0.977E+02 -.614E+01 0.382E+01 0.156E+01 -.831E-04 0.127E-03 -.394E-03 -.481E+02 -.165E+02 -.142E+03 0.540E+02 0.186E+02 0.138E+03 -.587E+01 -.219E+01 0.357E+01 0.904E-04 -.570E-04 -.408E-03 0.419E+02 0.181E+02 -.110E+03 -.475E+02 -.221E+02 0.108E+03 0.557E+01 0.397E+01 0.149E+01 -.126E-03 -.348E-04 -.441E-03 0.725E+02 -.299E+02 -.195E+03 -.801E+02 0.331E+02 0.196E+03 0.758E+01 -.324E+01 -.118E+01 -.423E-04 0.140E-03 -.250E-03 0.419E+02 0.181E+02 -.110E+03 -.475E+02 -.221E+02 0.108E+03 0.557E+01 0.397E+01 0.149E+01 -.127E-03 -.196E-04 -.446E-03 0.725E+02 -.299E+02 -.195E+03 -.801E+02 0.331E+02 0.196E+03 0.758E+01 -.324E+01 -.118E+01 -.423E-04 0.143E-03 -.246E-03 -.339E+01 -.160E+02 -.502E+02 0.443E+01 0.200E+02 0.449E+02 -.105E+01 -.397E+01 0.533E+01 0.120E-03 0.166E-03 -.399E-03 0.135E+01 0.525E+02 -.134E+03 -.262E+01 -.587E+02 0.130E+03 0.125E+01 0.622E+01 0.367E+01 -.208E-03 -.282E-03 -.577E-03 -.339E+01 -.160E+02 -.502E+02 0.443E+01 0.200E+02 0.449E+02 -.105E+01 -.397E+01 0.533E+01 0.117E-03 0.179E-03 -.419E-03 0.135E+01 0.525E+02 -.134E+03 -.262E+01 -.587E+02 0.130E+03 0.125E+01 0.622E+01 0.367E+01 -.209E-03 -.282E-03 -.568E-03 0.670E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.305E+01 -.266E-03 0.155E-03 -.132E-03 0.378E+02 0.499E+01 -.520E+01 -.444E+02 -.603E+01 0.979E+00 0.661E+01 0.103E+01 0.421E+01 -.116E-03 -.477E-04 -.532E-03 0.670E+02 -.427E+02 -.217E+03 -.737E+02 0.468E+02 0.220E+03 0.668E+01 -.410E+01 -.305E+01 -.266E-03 0.156E-03 -.133E-03 0.378E+02 0.499E+01 -.520E+01 -.444E+02 -.603E+01 0.979E+00 0.661E+01 0.103E+01 0.421E+01 -.124E-03 -.193E-04 -.494E-03 -.275E+02 0.523E+02 -.241E+03 0.302E+02 -.581E+02 0.247E+03 -.272E+01 0.575E+01 -.554E+01 0.239E-03 -.203E-03 -.923E-04 -.319E+02 0.213E+02 -.806E+01 0.382E+02 -.239E+02 0.418E+01 -.623E+01 0.259E+01 0.388E+01 0.187E-03 -.137E-04 -.426E-03 -.275E+02 0.523E+02 -.241E+03 0.302E+02 -.581E+02 0.247E+03 -.272E+01 0.575E+01 -.554E+01 0.239E-03 -.205E-03 -.926E-04 -.319E+02 0.213E+02 -.806E+01 0.382E+02 -.239E+02 0.418E+01 -.623E+01 0.259E+01 0.388E+01 0.185E-03 -.371E-04 -.472E-03 ----------------------------------------------------------------------------------------------- 0.224E+02 0.502E+02 0.118E+03 -.135E-11 -.103E-12 0.329E-11 -.224E+02 -.501E+02 -.118E+03 0.109E-01 -.145E-01 -.854E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18866 -0.09955 15.12654 0.048353 -0.021793 -0.024876 3.41658 4.85075 15.12654 0.048353 -0.021793 -0.024876 6.95675 9.11995 21.19282 -0.009455 -0.002788 -0.021017 3.35152 4.16966 21.19282 -0.009455 -0.002788 -0.021017 3.19175 8.17468 18.93919 -0.020936 0.058843 -0.026717 3.82325 1.57368 12.61513 -0.054307 0.042854 0.076340 6.79698 3.22439 18.93919 -0.020936 0.058843 -0.026717 0.21802 6.52397 12.61513 -0.054307 0.042854 0.076340 0.83736 2.43363 18.73453 0.036237 -0.023177 -0.001935 6.34760 7.49345 12.34170 0.002363 -0.047574 0.006623 4.44259 7.38393 18.73453 0.036237 -0.023177 -0.001935 2.74237 2.54315 12.34170 0.002363 -0.047574 0.006623 3.28193 8.79627 20.36652 -0.004244 -0.025047 -0.012104 3.87652 0.44521 11.72072 -0.020644 -0.030812 -0.016490 6.88717 3.84597 20.36652 -0.004244 -0.025047 -0.012104 0.27129 5.39551 11.72072 -0.020644 -0.030812 -0.016490 3.05437 9.25457 17.98843 0.018595 -0.035527 0.034248 3.59350 1.01852 14.07803 -0.014042 -0.006899 -0.085073 6.65960 4.30427 17.98843 0.018595 -0.035527 0.034248 -0.01173 5.96881 14.07803 -0.014042 -0.006899 -0.085073 2.04189 7.23724 18.94985 -0.009503 -0.012494 -0.009274 5.14003 2.31354 12.69479 0.072165 0.035967 -0.001610 5.64713 2.28695 18.94985 -0.009503 -0.012494 -0.009274 1.53479 7.26384 12.69479 0.072165 0.035967 -0.001610 1.22122 0.71187 16.46585 -0.040487 0.000916 -0.000599 5.39245 8.86137 14.26132 -0.022863 0.005072 0.048234 4.82646 5.66216 16.46585 -0.040487 0.000916 -0.000599 1.78721 3.91108 14.26132 -0.022863 0.005072 0.048234 1.95823 5.11304 16.73197 0.027311 0.002754 0.026539 4.86286 4.68866 13.79073 0.009460 0.036727 0.036342 5.56346 0.16275 16.73197 0.027311 0.002754 0.026539 1.25762 9.63896 13.79073 0.009460 0.036727 0.036342 0.52182 7.77894 15.85950 0.026961 0.012526 0.006538 6.63426 1.92899 14.69290 0.046095 -0.004714 0.027648 4.12705 2.82864 15.85950 0.026961 0.012526 0.006538 3.02903 6.87928 14.69290 0.046095 -0.004714 0.027648 1.23446 0.63846 20.59257 -0.012620 -0.015269 -0.011511 1.30911 7.91369 21.92998 0.009476 0.007090 0.010635 4.83970 5.58876 20.59257 -0.012620 -0.015269 -0.011511 4.91435 2.96339 21.92998 0.009476 0.007090 0.010635 1.75120 5.42562 20.77779 -0.007395 0.020151 -0.012013 1.97156 2.79983 22.07477 0.013585 0.002086 0.027575 5.35644 0.47532 20.77779 -0.007395 0.020151 -0.012013 5.57680 7.75012 22.07477 0.013585 0.002086 0.027575 3.46315 5.07953 23.13883 -0.035152 0.027132 -0.024154 3.26089 3.25153 19.42472 0.029534 0.013310 -0.010305 7.06838 0.12923 23.13883 -0.035152 0.027132 -0.024154 6.86612 8.20182 19.42472 0.029534 0.013310 -0.010305 0.96968 1.34943 17.16028 0.002121 -0.023699 -0.040355 5.70383 8.34113 13.42315 0.023437 -0.007974 -0.026255 4.57491 6.29973 17.16028 0.002121 -0.023699 -0.040355 2.09859 3.39083 13.42315 0.023437 -0.007974 -0.026255 1.89809 0.13078 16.86732 -0.019679 0.033693 0.002896 4.70345 9.53869 14.00281 0.012408 -0.005133 -0.011581 5.50333 5.08108 16.86732 -0.019679 0.033693 0.002896 1.09821 4.58839 14.00281 0.012408 -0.005133 -0.011581 1.27786 4.47730 16.44025 -0.043950 0.009753 -0.011736 5.73060 5.18355 13.85970 -0.040693 -0.028180 -0.003553 4.88310 9.42759 16.44025 -0.043950 0.009753 -0.011736 2.12536 0.23325 13.85970 -0.040693 -0.028180 -0.003553 1.52416 5.98826 16.61672 -0.013160 0.011389 0.005755 4.97802 3.90352 13.18198 0.009687 0.010623 -0.006812 5.12940 1.03796 16.61672 -0.013160 0.011389 0.005755 1.37279 8.85382 13.18198 0.009687 0.010623 -0.006812 1.45517 7.84945 15.54126 -0.054757 -0.019460 -0.006540 6.05910 2.03424 13.82621 -0.033505 -0.005301 -0.038790 5.06041 2.89916 15.54126 -0.054757 -0.019460 -0.006540 2.45386 6.98453 13.82621 -0.033505 -0.005301 -0.038790 0.16468 7.08354 15.17791 0.025464 0.004280 0.008396 0.24784 2.43355 14.51308 0.029918 -0.002911 0.002275 3.76992 2.13324 15.17791 0.025464 0.004280 0.008396 3.85307 7.38385 14.51308 0.029918 -0.002911 0.002275 1.05337 1.24085 19.79445 -0.017340 -0.045650 0.009708 1.24091 6.96124 21.66256 -0.002565 0.010242 -0.004829 4.65861 6.19114 19.79445 -0.017340 -0.045650 0.009708 4.84614 2.01094 21.66256 -0.002565 0.010242 -0.004829 2.06197 0.12290 20.37109 -0.015843 -0.025187 0.014512 2.12363 8.20793 21.42047 0.010038 0.000869 0.006351 5.66720 5.07319 20.37109 -0.015843 -0.025187 0.014512 5.72887 3.25764 21.42047 0.010038 0.000869 0.006351 0.95040 4.85494 20.55067 -0.012908 0.003876 0.007517 1.08094 3.17175 22.20543 0.019781 0.025155 -0.059121 4.55563 -0.09535 20.55067 -0.012908 0.003876 0.007517 4.68618 8.12205 22.20543 0.019781 0.025155 -0.059121 1.90313 6.02830 19.97158 0.003780 -0.001343 0.029282 1.78222 1.95680 21.56603 0.003361 -0.004854 0.014301 5.50837 1.07801 19.97158 0.003780 -0.001343 0.029282 5.38745 6.90709 21.56603 0.003361 -0.004854 0.014301 2.68826 5.53381 23.51224 0.012149 0.011203 -0.001119 2.43975 3.11672 18.89381 0.011642 -0.005152 0.017555 6.29350 0.58351 23.51224 0.012149 0.011203 -0.001119 6.04499 8.06701 18.89381 0.011642 -0.005152 0.017555 0.14687 -0.52775 23.79599 0.013606 -0.023168 0.024868 0.44410 7.86941 18.92633 -0.011481 0.037596 0.024231 3.75210 4.42254 23.79599 0.013606 -0.023168 0.024868 4.04934 2.91912 18.92633 -0.011481 0.037596 0.024231 ----------------------------------------------------------------------------------- total drift: -0.000383 -0.000436 0.000763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6311811568 eV energy without entropy= -504.6230150217 energy(sigma->0) = -504.62709809 d Force = 0.1544811E-02[ 0.135E-02, 0.174E-02] d Energy = 0.1559015E-02-0.142E-04 d Force = 0.3363272E+01[ 0.338E+01, 0.335E+01] d Ewald = 0.3363275E+01-0.321E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001559 1 .order -0.001545 -0.001736 -0.001354 (g-gl).g = 0.140E-01 g.g = 0.137E-01 gl.gl = 0.103E-01 g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho = 0.588E-04 gamma = 1.35113 trial = 0.12612 opt step = 0.50447 (harmonic = 0.57279) maximal distance =0.01264016 next E = -504.633564 (d E = -0.00394) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1549624E-01 (-0.8821589E+00) number of electron 320.0000020 magnetization augmentation part 24.2816435 magnetization free energy = -0.499337114520E+03 energy without entropy= -0.499329086223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1665545E-01 (-0.1810966E-01) number of electron 320.0000020 magnetization augmentation part 24.2855819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.499353769973E+03 energy without entropy= -0.499346750409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9098618E-03 (-0.3206499E-03) number of electron 320.0000020 magnetization augmentation part 24.2810362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 0.9781 1.5953 free energy = -0.499352860111E+03 energy without entropy= -0.499344063537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3898216E-03 (-0.2459490E-03) number of electron 320.0000020 magnetization augmentation part 24.2938457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 1.9583 0.9646 0.4539 free energy = -0.499353249932E+03 energy without entropy= -0.499349533914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5924198E-03 (-0.1017508E-03) number of electron 320.0000020 magnetization augmentation part 24.2836882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 2.3222 1.0129 1.0129 0.4130 free energy = -0.499352657513E+03 energy without entropy= -0.499344907333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1392089E-04 (-0.3431666E-04) number of electron 320.0000020 magnetization augmentation part 24.2841799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 2.3889 1.0486 1.0486 0.7168 0.4242 free energy = -0.499352671434E+03 energy without entropy= -0.499344962276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1602202E-05 (-0.3441422E-05) number of electron 320.0000020 magnetization augmentation part 24.2841799 magnetization free energy = -0.499352669831E+03 energy without entropy= -0.499345042405E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5671 2 -41.5671 3 -44.6095 4 -44.6095 5 -99.9487 6 -95.9637 7 -99.9487 8 -95.9639 9 -79.7462 10 -75.6367 11 -79.7462 12 -75.6364 13 -79.9674 14 -75.2403 15 -79.9674 16 -75.2408 17 -79.2916 18 -76.1234 19 -79.2916 20 -76.1234 21 -79.6131 22 -75.8889 23 -79.6131 24 -75.8892 25 -78.3963 26 -77.0342 27 -78.3963 28 -77.0342 29 -78.5394 30 -76.5478 31 -78.5394 32 -76.5478 33 -77.4943 34 -77.3082 35 -77.4943 36 -77.3082 37 -80.6686 38 -80.6662 39 -80.6686 40 -80.6662 41 -80.5624 42 -80.8079 43 -80.5624 44 -80.8079 45 -81.7369 46 -79.8655 47 -81.7369 48 -79.8655 49 -42.3309 50 -39.4529 51 -42.3309 52 -39.4528 53 -42.1532 54 -40.2999 55 -42.1532 56 -40.2999 57 -42.3655 58 -39.7736 59 -42.3655 60 -39.7736 61 -42.1042 62 -39.6875 63 -42.1042 64 -39.6876 65 -41.2721 66 -39.6267 67 -41.2721 68 -39.6268 69 -40.0231 70 -41.0512 71 -40.0231 72 -41.0512 73 -43.5030 74 -44.1681 75 -43.5030 76 -44.1681 77 -43.9487 78 -43.8912 79 -43.9487 80 -43.8912 81 -43.6660 82 -44.8564 83 -43.6660 84 -44.8564 85 -43.4180 86 -43.8884 87 -43.4180 88 -43.8884 89 -45.6083 90 -43.2307 91 -45.6083 92 -43.2307 93 -45.5138 94 -43.1390 95 -45.5138 96 -43.1390 E-fermi : -1.7789 XC(G=0): -4.2960 alpha+bet : -3.1374 Fermi energy: -1.7789346823 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4000 2.00000 2 -28.3822 2.00000 3 -26.4340 2.00000 4 -26.4263 2.00000 5 -25.6723 2.00000 6 -25.6144 2.00000 7 -25.4567 2.00000 8 -25.4186 2.00000 9 -25.3208 2.00000 10 -25.1325 2.00000 11 -25.0013 2.00000 12 -24.9933 2.00000 13 -24.5415 2.00000 14 -24.5395 2.00000 15 -24.3741 2.00000 16 -24.3528 2.00000 17 -24.2421 2.00000 18 -24.2361 2.00000 19 -24.2087 2.00000 20 -24.1977 2.00000 21 -24.0273 2.00000 22 -23.9094 2.00000 23 -23.2965 2.00000 24 -23.2797 2.00000 25 -23.1278 2.00000 26 -23.1205 2.00000 27 -22.1353 2.00000 28 -22.1323 2.00000 29 -21.8039 2.00000 30 -21.8021 2.00000 31 -21.5599 2.00000 32 -21.4765 2.00000 33 -21.2082 2.00000 34 -21.1079 2.00000 35 -20.3066 2.00000 36 -20.2487 2.00000 37 -20.2310 2.00000 38 -20.1991 2.00000 39 -20.0427 2.00000 40 -19.9710 2.00000 41 -14.7204 2.00000 42 -14.3092 2.00000 43 -14.2745 2.00000 44 -14.2733 2.00000 45 -13.7436 2.00000 46 -13.6098 2.00000 47 -13.2871 2.00000 48 -13.2434 2.00000 49 -13.1086 2.00000 50 -12.9105 2.00000 51 -12.8603 2.00000 52 -12.7223 2.00000 53 -12.6537 2.00000 54 -12.5696 2.00000 55 -11.9727 2.00000 56 -11.7856 2.00000 57 -11.6112 2.00000 58 -11.4988 2.00000 59 -11.4911 2.00000 60 -11.3533 2.00000 61 -11.2873 2.00000 62 -11.1010 2.00000 63 -11.0205 2.00000 64 -10.9864 2.00000 65 -10.8027 2.00000 66 -10.8004 2.00000 67 -10.6500 2.00000 68 -10.6090 2.00000 69 -10.4775 2.00000 70 -10.4367 2.00000 71 -10.3139 2.00000 72 -10.1516 2.00000 73 -10.0383 2.00000 74 -10.0002 2.00000 75 -9.9624 2.00000 76 -9.9604 2.00000 77 -9.9205 2.00000 78 -9.7489 2.00000 79 -9.6705 2.00000 80 -9.6701 2.00000 81 -9.6563 2.00000 82 -9.5229 2.00000 83 -9.5223 2.00000 84 -9.3881 2.00000 85 -9.1398 2.00000 86 -8.7778 2.00000 87 -8.6721 2.00000 88 -8.5858 2.00000 89 -8.5205 2.00000 90 -8.4117 2.00000 91 -8.3846 2.00000 92 -8.3316 2.00000 93 -8.3293 2.00000 94 -8.2594 2.00000 95 -8.1254 2.00000 96 -8.1216 2.00000 97 -8.0400 2.00000 98 -8.0111 2.00000 99 -7.9463 2.00000 100 -7.8671 2.00000 101 -7.8534 2.00000 102 -7.8049 2.00000 103 -7.7977 2.00000 104 -7.7371 2.00000 105 -7.7269 2.00000 106 -7.7130 2.00000 107 -7.7122 2.00000 108 -7.6181 2.00000 109 -7.6130 2.00000 110 -7.5584 2.00000 111 -7.5348 2.00000 112 -7.4274 2.00000 113 -7.4205 2.00000 114 -7.2340 2.00000 115 -7.0640 2.00000 116 -6.8980 2.00000 117 -6.7777 2.00000 118 -6.7491 2.00000 119 -6.7051 2.00000 120 -6.6675 2.00000 121 -6.6525 2.00000 122 -6.6525 2.00000 123 -6.4587 2.00000 124 -6.4203 2.00000 125 -6.2552 2.00000 126 -6.1788 2.00000 127 -6.0690 2.00000 128 -6.0576 2.00000 129 -6.0182 2.00000 130 -5.9719 2.00000 131 -5.9312 2.00000 132 -5.8709 2.00000 133 -5.3675 2.00000 134 -5.2853 2.00000 135 -5.2810 2.00000 136 -5.2078 2.00000 137 -4.9949 2.00000 138 -4.9403 2.00000 139 -4.8361 2.00000 140 -4.7086 2.00000 141 -4.4989 2.00000 142 -4.4348 2.00000 143 -4.3685 2.00000 144 -4.2495 2.00000 145 -4.2044 2.00000 146 -4.1112 2.00000 147 -3.8837 2.00000 148 -3.8607 2.00000 149 -3.7359 2.00000 150 -3.7312 2.00000 151 -3.6295 2.00000 152 -3.6171 2.00000 153 -3.4576 2.00000 154 -3.3639 2.00000 155 -2.4179 2.00000 156 -2.3535 2.00000 157 -2.1848 2.00000 158 -2.0868 2.00000 159 -1.8692 1.98928 160 -1.8404 1.91810 161 -1.7440 0.32375 162 -0.5454 0.00000 163 -0.0551 0.00000 164 0.0671 0.00000 165 0.6560 0.00000 166 1.0450 0.00000 167 1.4777 0.00000 168 1.6368 0.00000 169 1.7936 0.00000 170 1.8857 0.00000 171 2.0057 0.00000 172 2.1529 0.00000 173 2.4522 0.00000 174 2.4633 0.00000 175 2.6771 0.00000 176 2.7116 0.00000 177 2.8135 0.00000 178 2.9022 0.00000 179 2.9131 0.00000 180 3.0335 0.00000 181 3.0369 0.00000 182 3.1331 0.00000 183 3.1879 0.00000 184 3.2161 0.00000 185 3.3062 0.00000 186 3.4561 0.00000 187 3.5141 0.00000 188 3.6213 0.00000 189 3.6923 0.00000 190 3.7755 0.00000 191 3.8499 0.00000 192 3.9727 0.00000 193 4.0081 0.00000 194 4.1474 0.00000 195 4.1506 0.00000 196 4.2300 0.00000 197 4.3190 0.00000 198 4.3343 0.00000 199 4.4725 0.00000 200 4.5279 0.00000 201 4.6748 0.00000 202 4.6947 0.00000 203 4.9278 0.00000 204 4.9466 0.00000 205 5.0480 0.00000 206 5.1495 0.00000 207 5.1633 0.00000 208 5.2401 0.00000 209 5.2496 0.00000 210 5.3457 0.00000 211 5.3673 0.00000 212 5.4417 0.00000 213 5.4836 0.00000 214 5.5845 0.00000 215 5.6435 0.00000 216 5.6640 0.00000 217 5.7186 0.00000 218 5.7186 0.00000 219 5.7763 0.00000 220 5.8751 0.00000 221 5.9300 0.00000 222 5.9326 0.00000 223 5.9819 0.00000 224 6.0302 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3933 2.00000 2 -28.3843 2.00000 3 -26.4318 2.00000 4 -26.4280 2.00000 5 -25.6590 2.00000 6 -25.6300 2.00000 7 -25.4515 2.00000 8 -25.4318 2.00000 9 -25.2752 2.00000 10 -25.1784 2.00000 11 -25.0125 2.00000 12 -25.0076 2.00000 13 -24.5972 2.00000 14 -24.5855 2.00000 15 -24.3680 2.00000 16 -24.3574 2.00000 17 -24.3021 2.00000 18 -24.2908 2.00000 19 -24.1013 2.00000 20 -24.0703 2.00000 21 -23.9891 2.00000 22 -23.9104 2.00000 23 -23.2950 2.00000 24 -23.2865 2.00000 25 -23.1249 2.00000 26 -23.1210 2.00000 27 -22.1317 2.00000 28 -22.1298 2.00000 29 -21.8297 2.00000 30 -21.8286 2.00000 31 -21.5184 2.00000 32 -21.4758 2.00000 33 -21.1780 2.00000 34 -21.1306 2.00000 35 -20.2904 2.00000 36 -20.2565 2.00000 37 -20.2329 2.00000 38 -20.2221 2.00000 39 -20.0188 2.00000 40 -19.9829 2.00000 41 -14.7058 2.00000 42 -14.5239 2.00000 43 -14.2877 2.00000 44 -14.2790 2.00000 45 -13.7394 2.00000 46 -13.6588 2.00000 47 -13.2693 2.00000 48 -13.2045 2.00000 49 -13.0486 2.00000 50 -13.0087 2.00000 51 -12.9579 2.00000 52 -12.8513 2.00000 53 -12.5990 2.00000 54 -12.4363 2.00000 55 -11.9066 2.00000 56 -11.8568 2.00000 57 -11.5139 2.00000 58 -11.4682 2.00000 59 -11.3186 2.00000 60 -11.2461 2.00000 61 -11.1958 2.00000 62 -11.0985 2.00000 63 -10.9796 2.00000 64 -10.9746 2.00000 65 -10.7913 2.00000 66 -10.7015 2.00000 67 -10.6924 2.00000 68 -10.6610 2.00000 69 -10.5227 2.00000 70 -10.4948 2.00000 71 -10.2237 2.00000 72 -10.1161 2.00000 73 -10.0802 2.00000 74 -9.9802 2.00000 75 -9.9347 2.00000 76 -9.9279 2.00000 77 -9.8915 2.00000 78 -9.8721 2.00000 79 -9.7288 2.00000 80 -9.6928 2.00000 81 -9.6126 2.00000 82 -9.5224 2.00000 83 -9.4723 2.00000 84 -9.3675 2.00000 85 -9.0846 2.00000 86 -8.8181 2.00000 87 -8.7369 2.00000 88 -8.6081 2.00000 89 -8.5192 2.00000 90 -8.4360 2.00000 91 -8.3878 2.00000 92 -8.3849 2.00000 93 -8.2449 2.00000 94 -8.2298 2.00000 95 -8.0877 2.00000 96 -8.0729 2.00000 97 -8.0284 2.00000 98 -8.0238 2.00000 99 -8.0030 2.00000 100 -7.9903 2.00000 101 -7.9102 2.00000 102 -7.9073 2.00000 103 -7.8220 2.00000 104 -7.7875 2.00000 105 -7.7067 2.00000 106 -7.6671 2.00000 107 -7.6602 2.00000 108 -7.6148 2.00000 109 -7.5628 2.00000 110 -7.5410 2.00000 111 -7.5161 2.00000 112 -7.4918 2.00000 113 -7.3893 2.00000 114 -7.3630 2.00000 115 -6.9860 2.00000 116 -6.9536 2.00000 117 -6.7689 2.00000 118 -6.7611 2.00000 119 -6.7053 2.00000 120 -6.6859 2.00000 121 -6.6466 2.00000 122 -6.6079 2.00000 123 -6.3624 2.00000 124 -6.3454 2.00000 125 -6.2418 2.00000 126 -6.2161 2.00000 127 -6.1893 2.00000 128 -6.0851 2.00000 129 -6.0249 2.00000 130 -6.0119 2.00000 131 -5.9773 2.00000 132 -5.9645 2.00000 133 -5.3874 2.00000 134 -5.3367 2.00000 135 -5.2573 2.00000 136 -5.2085 2.00000 137 -4.9717 2.00000 138 -4.9418 2.00000 139 -4.8270 2.00000 140 -4.7620 2.00000 141 -4.4798 2.00000 142 -4.4594 2.00000 143 -4.3080 2.00000 144 -4.2606 2.00000 145 -4.2095 2.00000 146 -4.1799 2.00000 147 -3.8861 2.00000 148 -3.8828 2.00000 149 -3.7200 2.00000 150 -3.7049 2.00000 151 -3.6381 2.00000 152 -3.6370 2.00000 153 -3.4242 2.00000 154 -3.3767 2.00000 155 -2.3911 2.00000 156 -2.3602 2.00000 157 -2.1568 2.00000 158 -2.1086 2.00000 159 -1.8686 1.98877 160 -1.8546 1.96761 161 -1.3961 0.00000 162 -0.6556 0.00000 163 0.0791 0.00000 164 0.2326 0.00000 165 0.4956 0.00000 166 0.9563 0.00000 167 1.2358 0.00000 168 1.5207 0.00000 169 1.6438 0.00000 170 1.8199 0.00000 171 2.1336 0.00000 172 2.3005 0.00000 173 2.4005 0.00000 174 2.4763 0.00000 175 2.6176 0.00000 176 2.7047 0.00000 177 2.7687 0.00000 178 2.8789 0.00000 179 3.0754 0.00000 180 3.1208 0.00000 181 3.2056 0.00000 182 3.2352 0.00000 183 3.3123 0.00000 184 3.3185 0.00000 185 3.3284 0.00000 186 3.4076 0.00000 187 3.4409 0.00000 188 3.6455 0.00000 189 3.7437 0.00000 190 3.7973 0.00000 191 3.8483 0.00000 192 3.9712 0.00000 193 4.0571 0.00000 194 4.1179 0.00000 195 4.1258 0.00000 196 4.3683 0.00000 197 4.4461 0.00000 198 4.5084 0.00000 199 4.5398 0.00000 200 4.6594 0.00000 201 4.6979 0.00000 202 4.7292 0.00000 203 4.8264 0.00000 204 4.8786 0.00000 205 4.8904 0.00000 206 5.0058 0.00000 207 5.0619 0.00000 208 5.1631 0.00000 209 5.1701 0.00000 210 5.3331 0.00000 211 5.3952 0.00000 212 5.4301 0.00000 213 5.4632 0.00000 214 5.5160 0.00000 215 5.5843 0.00000 216 5.5856 0.00000 217 5.6578 0.00000 218 5.7989 0.00000 219 5.8032 0.00000 220 5.8797 0.00000 221 5.9313 0.00000 222 5.9352 0.00000 223 6.0011 0.00000 224 6.0539 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3911 2.00000 2 -28.3911 2.00000 3 -26.4301 2.00000 4 -26.4301 2.00000 5 -25.6380 2.00000 6 -25.6380 2.00000 7 -25.4755 2.00000 8 -25.4755 2.00000 9 -25.1676 2.00000 10 -25.1676 2.00000 11 -25.0278 2.00000 12 -25.0278 2.00000 13 -24.5401 2.00000 14 -24.5401 2.00000 15 -24.3636 2.00000 16 -24.3634 2.00000 17 -24.2385 2.00000 18 -24.2385 2.00000 19 -24.2062 2.00000 20 -24.2062 2.00000 21 -23.9618 2.00000 22 -23.9618 2.00000 23 -23.2882 2.00000 24 -23.2882 2.00000 25 -23.1248 2.00000 26 -23.1248 2.00000 27 -22.1339 2.00000 28 -22.1339 2.00000 29 -21.8038 2.00000 30 -21.8038 2.00000 31 -21.5167 2.00000 32 -21.5167 2.00000 33 -21.1620 2.00000 34 -21.1620 2.00000 35 -20.2740 2.00000 36 -20.2737 2.00000 37 -20.2143 2.00000 38 -20.2140 2.00000 39 -20.0082 2.00000 40 -20.0081 2.00000 41 -14.5630 2.00000 42 -14.5630 2.00000 43 -14.2840 2.00000 44 -14.2840 2.00000 45 -13.4873 2.00000 46 -13.4873 2.00000 47 -13.3665 2.00000 48 -13.3665 2.00000 49 -13.0219 2.00000 50 -13.0219 2.00000 51 -12.8054 2.00000 52 -12.8054 2.00000 53 -12.6811 2.00000 54 -12.6811 2.00000 55 -11.7865 2.00000 56 -11.7865 2.00000 57 -11.5585 2.00000 58 -11.5585 2.00000 59 -11.3838 2.00000 60 -11.3838 2.00000 61 -11.2626 2.00000 62 -11.2626 2.00000 63 -10.9664 2.00000 64 -10.9664 2.00000 65 -10.7535 2.00000 66 -10.7534 2.00000 67 -10.6687 2.00000 68 -10.6687 2.00000 69 -10.6038 2.00000 70 -10.6038 2.00000 71 -10.1937 2.00000 72 -10.1937 2.00000 73 -9.9844 2.00000 74 -9.9844 2.00000 75 -9.9448 2.00000 76 -9.9448 2.00000 77 -9.7498 2.00000 78 -9.7498 2.00000 79 -9.6664 2.00000 80 -9.6664 2.00000 81 -9.6607 2.00000 82 -9.6607 2.00000 83 -9.4777 2.00000 84 -9.4776 2.00000 85 -8.9485 2.00000 86 -8.9484 2.00000 87 -8.6022 2.00000 88 -8.6022 2.00000 89 -8.4721 2.00000 90 -8.4721 2.00000 91 -8.3583 2.00000 92 -8.3583 2.00000 93 -8.3285 2.00000 94 -8.3285 2.00000 95 -8.0981 2.00000 96 -8.0980 2.00000 97 -8.0215 2.00000 98 -8.0214 2.00000 99 -7.9303 2.00000 100 -7.9303 2.00000 101 -7.8708 2.00000 102 -7.8708 2.00000 103 -7.7402 2.00000 104 -7.7402 2.00000 105 -7.6893 2.00000 106 -7.6893 2.00000 107 -7.6192 2.00000 108 -7.6192 2.00000 109 -7.5555 2.00000 110 -7.5555 2.00000 111 -7.4927 2.00000 112 -7.4926 2.00000 113 -7.3617 2.00000 114 -7.3617 2.00000 115 -7.0426 2.00000 116 -7.0425 2.00000 117 -6.8137 2.00000 118 -6.8137 2.00000 119 -6.7106 2.00000 120 -6.7106 2.00000 121 -6.6044 2.00000 122 -6.6043 2.00000 123 -6.4024 2.00000 124 -6.4023 2.00000 125 -6.1453 2.00000 126 -6.1452 2.00000 127 -6.0935 2.00000 128 -6.0934 2.00000 129 -6.0269 2.00000 130 -6.0268 2.00000 131 -5.9022 2.00000 132 -5.9022 2.00000 133 -5.3069 2.00000 134 -5.3069 2.00000 135 -5.2440 2.00000 136 -5.2440 2.00000 137 -4.9739 2.00000 138 -4.9739 2.00000 139 -4.7607 2.00000 140 -4.7607 2.00000 141 -4.4564 2.00000 142 -4.4564 2.00000 143 -4.2960 2.00000 144 -4.2960 2.00000 145 -4.2011 2.00000 146 -4.2010 2.00000 147 -3.8795 2.00000 148 -3.8793 2.00000 149 -3.7013 2.00000 150 -3.7011 2.00000 151 -3.6587 2.00000 152 -3.6586 2.00000 153 -3.4038 2.00000 154 -3.4038 2.00000 155 -2.3788 2.00000 156 -2.3787 2.00000 157 -2.1361 2.00000 158 -2.1359 2.00000 159 -1.8590 1.97650 160 -1.8587 1.97596 161 -1.3391 0.00000 162 -1.3391 0.00000 163 0.3036 0.00000 164 0.3036 0.00000 165 1.1029 0.00000 166 1.1029 0.00000 167 1.2183 0.00000 168 1.2183 0.00000 169 1.7034 0.00000 170 1.7034 0.00000 171 2.0243 0.00000 172 2.0243 0.00000 173 2.4478 0.00000 174 2.4478 0.00000 175 2.6829 0.00000 176 2.6829 0.00000 177 2.9176 0.00000 178 2.9176 0.00000 179 3.0677 0.00000 180 3.0677 0.00000 181 3.1603 0.00000 182 3.1603 0.00000 183 3.2624 0.00000 184 3.2624 0.00000 185 3.3380 0.00000 186 3.3380 0.00000 187 3.5876 0.00000 188 3.5876 0.00000 189 3.6794 0.00000 190 3.6794 0.00000 191 3.9529 0.00000 192 3.9529 0.00000 193 4.2149 0.00000 194 4.2149 0.00000 195 4.2905 0.00000 196 4.2905 0.00000 197 4.4412 0.00000 198 4.4412 0.00000 199 4.5244 0.00000 200 4.5244 0.00000 201 4.7176 0.00000 202 4.7176 0.00000 203 4.8337 0.00000 204 4.8337 0.00000 205 4.9461 0.00000 206 4.9461 0.00000 207 5.0576 0.00000 208 5.0576 0.00000 209 5.1030 0.00000 210 5.1030 0.00000 211 5.3430 0.00000 212 5.3430 0.00000 213 5.4455 0.00000 214 5.4455 0.00000 215 5.5982 0.00000 216 5.5982 0.00000 217 5.7025 0.00000 218 5.7025 0.00000 219 5.7190 0.00000 220 5.7190 0.00000 221 5.8443 0.00000 222 5.8443 0.00000 223 5.9030 0.00000 224 5.9030 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3896 2.00000 2 -28.3880 2.00000 3 -26.4300 2.00000 4 -26.4298 2.00000 5 -25.6436 2.00000 6 -25.6236 2.00000 7 -25.4881 2.00000 8 -25.4797 2.00000 9 -25.1689 2.00000 10 -25.1505 2.00000 11 -25.0753 2.00000 12 -25.0089 2.00000 13 -24.6022 2.00000 14 -24.5960 2.00000 15 -24.3631 2.00000 16 -24.3623 2.00000 17 -24.2989 2.00000 18 -24.2926 2.00000 19 -24.1018 2.00000 20 -24.0673 2.00000 21 -23.9752 2.00000 22 -23.9202 2.00000 23 -23.2930 2.00000 24 -23.2881 2.00000 25 -23.1272 2.00000 26 -23.1193 2.00000 27 -22.1310 2.00000 28 -22.1306 2.00000 29 -21.8361 2.00000 30 -21.8262 2.00000 31 -21.5111 2.00000 32 -21.4721 2.00000 33 -21.1872 2.00000 34 -21.1282 2.00000 35 -20.2923 2.00000 36 -20.2575 2.00000 37 -20.2294 2.00000 38 -20.2228 2.00000 39 -20.0237 2.00000 40 -19.9778 2.00000 41 -14.6434 2.00000 42 -14.6251 2.00000 43 -14.2906 2.00000 44 -14.2776 2.00000 45 -13.6279 2.00000 46 -13.5366 2.00000 47 -13.3360 2.00000 48 -13.3171 2.00000 49 -13.0636 2.00000 50 -13.0612 2.00000 51 -12.9268 2.00000 52 -12.8852 2.00000 53 -12.6222 2.00000 54 -12.4601 2.00000 55 -11.7854 2.00000 56 -11.6650 2.00000 57 -11.5867 2.00000 58 -11.5606 2.00000 59 -11.3607 2.00000 60 -11.2638 2.00000 61 -11.2025 2.00000 62 -11.0605 2.00000 63 -10.9893 2.00000 64 -10.9406 2.00000 65 -10.7875 2.00000 66 -10.7409 2.00000 67 -10.7354 2.00000 68 -10.6686 2.00000 69 -10.5486 2.00000 70 -10.4981 2.00000 71 -10.1586 2.00000 72 -10.1028 2.00000 73 -10.0255 2.00000 74 -10.0015 2.00000 75 -9.9589 2.00000 76 -9.9180 2.00000 77 -9.9015 2.00000 78 -9.8251 2.00000 79 -9.7113 2.00000 80 -9.6405 2.00000 81 -9.6279 2.00000 82 -9.5866 2.00000 83 -9.4486 2.00000 84 -9.4195 2.00000 85 -9.0193 2.00000 86 -8.9881 2.00000 87 -8.7065 2.00000 88 -8.6051 2.00000 89 -8.5003 2.00000 90 -8.4953 2.00000 91 -8.4378 2.00000 92 -8.3503 2.00000 93 -8.2383 2.00000 94 -8.2000 2.00000 95 -8.1396 2.00000 96 -8.0534 2.00000 97 -8.0342 2.00000 98 -8.0115 2.00000 99 -8.0004 2.00000 100 -7.9973 2.00000 101 -7.8918 2.00000 102 -7.8689 2.00000 103 -7.7762 2.00000 104 -7.7468 2.00000 105 -7.7279 2.00000 106 -7.6875 2.00000 107 -7.6272 2.00000 108 -7.5686 2.00000 109 -7.5495 2.00000 110 -7.5215 2.00000 111 -7.4990 2.00000 112 -7.4590 2.00000 113 -7.4132 2.00000 114 -7.3353 2.00000 115 -7.1073 2.00000 116 -6.9952 2.00000 117 -6.8894 2.00000 118 -6.7468 2.00000 119 -6.6973 2.00000 120 -6.6969 2.00000 121 -6.6167 2.00000 122 -6.5506 2.00000 123 -6.4229 2.00000 124 -6.2615 2.00000 125 -6.2288 2.00000 126 -6.2196 2.00000 127 -6.1835 2.00000 128 -6.1358 2.00000 129 -6.0248 2.00000 130 -6.0149 2.00000 131 -5.9759 2.00000 132 -5.9570 2.00000 133 -5.4161 2.00000 134 -5.3011 2.00000 135 -5.2457 2.00000 136 -5.1865 2.00000 137 -4.9551 2.00000 138 -4.9422 2.00000 139 -4.8308 2.00000 140 -4.7937 2.00000 141 -4.5054 2.00000 142 -4.4134 2.00000 143 -4.3337 2.00000 144 -4.2702 2.00000 145 -4.1988 2.00000 146 -4.1712 2.00000 147 -3.8898 2.00000 148 -3.8724 2.00000 149 -3.7482 2.00000 150 -3.6809 2.00000 151 -3.6613 2.00000 152 -3.6396 2.00000 153 -3.4090 2.00000 154 -3.3755 2.00000 155 -2.4094 2.00000 156 -2.3525 2.00000 157 -2.1606 2.00000 158 -2.0980 2.00000 159 -1.8651 1.98520 160 -1.8542 1.96662 161 -1.1048 0.00000 162 -1.0135 0.00000 163 -0.0480 0.00000 164 0.0714 0.00000 165 0.7881 0.00000 166 0.9920 0.00000 167 1.4265 0.00000 168 1.5585 0.00000 169 1.8455 0.00000 170 1.8878 0.00000 171 2.0394 0.00000 172 2.0774 0.00000 173 2.5059 0.00000 174 2.5292 0.00000 175 2.5913 0.00000 176 2.7349 0.00000 177 2.8010 0.00000 178 2.8069 0.00000 179 2.9897 0.00000 180 3.0348 0.00000 181 3.1656 0.00000 182 3.1893 0.00000 183 3.2412 0.00000 184 3.3014 0.00000 185 3.3465 0.00000 186 3.3509 0.00000 187 3.5954 0.00000 188 3.6100 0.00000 189 3.6777 0.00000 190 3.7017 0.00000 191 3.8050 0.00000 192 3.8114 0.00000 193 4.0908 0.00000 194 4.1692 0.00000 195 4.2880 0.00000 196 4.2954 0.00000 197 4.4025 0.00000 198 4.4614 0.00000 199 4.5682 0.00000 200 4.6265 0.00000 201 4.6943 0.00000 202 4.8367 0.00000 203 4.8478 0.00000 204 4.9437 0.00000 205 4.9643 0.00000 206 4.9762 0.00000 207 5.0266 0.00000 208 5.1655 0.00000 209 5.2401 0.00000 210 5.3062 0.00000 211 5.4099 0.00000 212 5.4106 0.00000 213 5.4713 0.00000 214 5.5112 0.00000 215 5.5798 0.00000 216 5.6252 0.00000 217 5.6895 0.00000 218 5.6918 0.00000 219 5.7661 0.00000 220 5.8272 0.00000 221 5.8512 0.00000 222 5.8949 0.00000 223 5.9854 0.00000 224 5.9893 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.683 30.960 -0.003 0.012 -0.007 -0.006 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.346 -0.002 -0.006 10.348 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.041 0.018 -0.002 0.005 -0.003 0.008 0.016 -0.011 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.016 -0.001 -0.005 0.002 -0.000 0.000 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.008 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.022 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289210 Edisp (eV): -5.28090 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78882.26440 79140.10064-85695.32148 -347.36218 464.18175 185.43246 Hartree 83656.98146 83944.60401-78000.97014 -148.19801 221.16436 133.86638 E(xc) -1470.16437 -1470.10077 -1473.35047 -0.92953 1.29954 0.34566 Local ************************159336.61580 449.69422 -630.46153 -316.62402 n-local -843.54184 -836.35444 -854.57546 -3.01975 1.59516 0.79622 augment 206.35631 209.92774 219.61517 2.94295 -3.64511 -0.04480 Kinetic 6057.34321 6094.19814 6257.82767 46.66215 -54.20105 -3.76192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72406 -6.67044 -5.84073 0.03773 0.09414 -0.02660 ------------------------------------------------------------------------------------- Total 3.11216 -2.34292 -3.26099 -0.17242 0.02726 -0.01663 in kB 2.68642 -2.02241 -2.81490 -0.14883 0.02353 -0.01435 external pressure = -0.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.294E+01 0.637E+00 0.147E+03 -.225E+01 -.316E+00 -.148E+03 -.638E+00 -.345E+00 0.141E+01 0.270E-03 0.594E-03 0.102E-03 0.293E+01 0.637E+00 0.147E+03 -.225E+01 -.316E+00 -.148E+03 -.638E+00 -.345E+00 0.141E+01 0.382E-03 0.797E-04 0.941E-04 0.731E+00 -.184E+01 -.277E+03 -.106E+01 0.127E+01 0.276E+03 0.322E+00 0.572E+00 0.111E+01 0.243E-03 0.306E-03 -.110E-02 0.731E+00 -.184E+01 -.277E+03 -.106E+01 0.127E+01 0.276E+03 0.322E+00 0.572E+00 0.111E+01 0.244E-03 0.296E-03 -.111E-02 -.717E+01 -.940E+01 -.291E+03 0.570E+01 0.109E+02 0.285E+03 0.141E+01 -.159E+01 0.559E+01 -.117E-02 -.197E-03 -.299E-02 0.743E+01 0.476E+01 0.992E+03 -.875E+01 -.734E+01 -.999E+03 0.135E+01 0.252E+01 0.625E+01 0.185E-02 0.391E-02 -.991E-03 -.717E+01 -.940E+01 -.291E+03 0.570E+01 0.109E+02 0.285E+03 0.141E+01 -.159E+01 0.559E+01 -.118E-02 -.279E-03 -.307E-02 0.743E+01 0.476E+01 0.992E+03 -.875E+01 -.734E+01 -.999E+03 0.135E+01 0.252E+01 0.625E+01 0.146E-02 0.414E-02 0.281E-02 -.185E+03 0.105E+03 -.186E+03 0.220E+03 -.126E+03 0.176E+03 -.351E+02 0.210E+02 0.985E+01 0.171E-02 0.194E-02 -.743E-03 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.330E+02 -.274E+02 0.171E+02 -.287E-02 -.937E-02 -.135E-02 -.185E+03 0.105E+03 -.186E+03 0.220E+03 -.126E+03 0.176E+03 -.351E+02 0.210E+02 0.985E+01 0.170E-02 0.197E-02 -.621E-03 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.180E+03 -.114E+04 0.330E+02 -.274E+02 0.171E+02 -.107E-02 -.124E-01 -.161E-02 -.305E+02 -.956E+02 -.844E+03 0.343E+02 0.108E+03 0.875E+03 -.378E+01 -.120E+02 -.315E+02 0.443E-02 0.369E-03 0.462E-02 -.102E+02 0.230E+03 0.126E+04 0.124E+02 -.272E+03 -.129E+04 -.219E+01 0.412E+02 0.342E+02 0.410E-02 -.721E-02 0.115E-01 -.305E+02 -.956E+02 -.844E+03 0.343E+02 0.108E+03 0.875E+03 -.378E+01 -.120E+02 -.315E+02 0.443E-02 0.322E-03 0.460E-02 -.102E+02 0.230E+03 0.126E+04 0.124E+02 -.272E+03 -.129E+04 -.219E+01 0.412E+02 0.342E+02 0.409E-02 -.104E-01 0.106E-01 0.988E+01 -.190E+03 0.607E+02 -.126E+02 0.229E+03 -.939E+02 0.270E+01 -.384E+02 0.332E+02 0.221E-02 0.471E-02 0.952E-02 0.594E+02 0.101E+03 0.486E+03 -.645E+02 -.114E+03 -.457E+03 0.506E+01 0.132E+02 -.295E+02 0.284E-03 0.202E-03 0.853E-03 0.988E+01 -.190E+03 0.607E+02 -.126E+02 0.229E+03 -.939E+02 0.270E+01 -.384E+02 0.332E+02 0.217E-02 0.448E-02 0.950E-02 0.594E+02 0.101E+03 0.486E+03 -.645E+02 -.114E+03 -.457E+03 0.506E+01 0.132E+02 -.295E+02 -.370E-03 -.155E-02 0.471E-02 0.172E+03 0.147E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.565E+01 0.380E-02 0.540E-03 0.312E-02 -.238E+03 -.101E+03 0.104E+04 0.272E+03 0.120E+03 -.105E+04 -.346E+02 -.192E+02 0.749E+01 -.550E-02 -.446E-02 0.907E-03 0.172E+03 0.147E+03 -.259E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.565E+01 0.378E-02 0.527E-03 0.299E-02 -.238E+03 -.101E+03 0.104E+04 0.272E+03 0.120E+03 -.105E+04 -.346E+02 -.192E+02 0.749E+01 -.355E-02 -.239E-02 0.171E-02 -.121E+02 -.226E+02 0.216E+03 0.166E+01 0.231E+02 -.254E+03 0.104E+02 -.471E+00 0.380E+02 -.748E-02 -.740E-02 0.404E-02 0.175E+02 0.364E+02 0.591E+03 -.920E+01 -.474E+02 -.565E+03 -.836E+01 0.109E+02 -.263E+02 -.129E-02 -.247E-02 -.405E-02 -.121E+02 -.226E+02 0.216E+03 0.166E+01 0.231E+02 -.254E+03 0.104E+02 -.471E+00 0.380E+02 -.757E-02 -.789E-02 0.429E-02 0.175E+02 0.364E+02 0.591E+03 -.920E+01 -.474E+02 -.565E+03 -.836E+01 0.109E+02 -.263E+02 0.866E-04 -.521E-02 -.443E-02 -.370E+02 0.319E+02 0.766E+02 0.744E+02 -.390E+02 -.576E+02 -.374E+02 0.709E+01 -.190E+02 -.107E-01 0.165E-01 -.581E-02 0.501E+02 -.570E+02 0.760E+03 -.745E+02 0.663E+02 -.750E+03 0.244E+02 -.919E+01 -.919E+01 -.369E-02 -.121E-01 0.969E-02 -.370E+02 0.319E+02 0.766E+02 0.744E+02 -.390E+02 -.576E+02 -.374E+02 0.709E+01 -.190E+02 -.108E-01 0.170E-01 -.604E-02 0.501E+02 -.571E+02 0.760E+03 -.745E+02 0.663E+02 -.750E+03 0.244E+02 -.919E+01 -.919E+01 -.266E-02 -.846E-02 0.950E-02 0.536E+02 -.287E+02 0.178E+03 -.747E+02 0.407E+02 -.148E+03 0.211E+02 -.121E+02 -.293E+02 0.639E-02 -.438E-02 0.406E-02 -.585E+02 -.817E+01 0.511E+03 0.440E+02 -.616E+01 -.485E+03 0.146E+02 0.143E+02 -.256E+02 0.395E-02 0.266E-03 -.446E-02 0.536E+02 -.287E+02 0.178E+03 -.747E+02 0.407E+02 -.148E+03 0.211E+02 -.121E+02 -.293E+02 0.646E-02 -.478E-02 0.277E-02 -.585E+02 -.817E+01 0.511E+03 0.440E+02 -.616E+01 -.485E+03 0.146E+02 0.143E+02 -.256E+02 0.495E-02 0.146E-03 -.286E-02 0.794E+01 0.470E+00 -.747E+03 -.254E+02 0.490E+00 0.774E+03 0.174E+02 -.969E+00 -.271E+02 0.102E-01 -.139E-02 -.804E-03 0.187E+02 0.548E+01 -.108E+04 -.365E+02 0.131E+02 0.111E+04 0.178E+02 -.186E+02 -.273E+02 -.168E-02 -.573E-02 -.456E-03 0.794E+01 0.470E+00 -.747E+03 -.254E+02 0.490E+00 0.774E+03 0.174E+02 -.969E+00 -.271E+02 0.101E-01 -.143E-02 -.780E-03 0.187E+02 0.548E+01 -.108E+04 -.365E+02 0.131E+02 0.111E+04 0.178E+02 -.186E+02 -.273E+02 -.168E-02 -.573E-02 -.473E-03 0.239E+01 0.112E+01 -.799E+03 0.124E+02 0.141E+01 0.826E+03 -.149E+02 -.251E+01 -.271E+02 0.685E-02 0.707E-02 -.247E-02 -.321E+02 0.182E+02 -.107E+04 0.672E+02 -.101E+02 0.108E+04 -.351E+02 -.817E+01 -.155E+02 -.733E-02 0.104E-01 -.638E-03 0.239E+01 0.112E+01 -.799E+03 0.124E+02 0.141E+01 0.826E+03 -.149E+02 -.251E+01 -.271E+02 0.684E-02 0.710E-02 -.249E-02 -.321E+02 0.182E+02 -.107E+04 0.672E+02 -.101E+02 0.108E+04 -.351E+02 -.817E+01 -.155E+02 -.733E-02 0.104E-01 -.624E-03 -.249E+02 -.437E+02 -.109E+04 0.461E+02 0.546E+02 0.106E+04 -.212E+02 -.109E+02 0.349E+02 0.308E-02 -.208E-02 -.958E-02 0.445E+01 -.889E+01 -.415E+03 -.327E+01 0.201E+02 0.441E+03 -.115E+01 -.112E+02 -.261E+02 0.337E-02 0.151E-02 0.955E-03 -.249E+02 -.437E+02 -.109E+04 0.461E+02 0.546E+02 0.106E+04 -.212E+02 -.109E+02 0.349E+02 0.308E-02 -.207E-02 -.958E-02 0.445E+01 -.889E+01 -.415E+03 -.327E+01 0.201E+02 0.441E+03 -.115E+01 -.112E+02 -.261E+02 0.336E-02 0.157E-02 0.103E-02 0.134E+02 -.447E+02 -.308E+02 -.156E+02 0.502E+02 0.365E+02 0.221E+01 -.556E+01 -.572E+01 -.151E-03 -.357E-03 -.667E-04 0.212E+01 0.152E+02 0.175E+03 -.338E+00 -.183E+02 -.180E+03 -.178E+01 0.304E+01 0.485E+01 -.177E-03 0.204E-03 0.375E-03 0.134E+02 -.447E+02 -.308E+02 -.156E+02 0.502E+02 0.365E+02 0.221E+01 -.556E+01 -.572E+01 -.157E-03 -.389E-03 -.218E-04 0.212E+01 0.152E+02 0.175E+03 -.338E+00 -.183E+02 -.180E+03 -.178E+01 0.304E+01 0.485E+01 0.348E-03 -.518E-03 0.467E-05 -.461E+02 0.345E+02 -.113E+01 0.518E+02 -.393E+02 0.433E+01 -.575E+01 0.494E+01 -.317E+01 -.272E-03 -.149E-03 -.271E-04 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.517E+01 -.501E+01 0.184E+01 -.292E-04 0.164E-03 -.116E-03 -.461E+02 0.345E+02 -.113E+01 0.518E+02 -.393E+02 0.433E+01 -.575E+01 0.494E+01 -.317E+01 -.289E-03 -.226E-03 -.110E-04 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.517E+01 -.501E+01 0.184E+01 0.126E-03 -.366E-03 0.215E-03 0.516E+02 0.538E+02 0.498E+02 -.574E+02 -.593E+02 -.522E+02 0.570E+01 0.556E+01 0.241E+01 -.373E-03 0.814E-03 -.538E-04 -.362E+02 -.228E+02 0.115E+03 0.424E+02 0.265E+02 -.114E+03 -.622E+01 -.368E+01 -.519E+00 -.214E-03 -.423E-03 0.709E-03 0.516E+02 0.538E+02 0.498E+02 -.574E+02 -.593E+02 -.522E+02 0.570E+01 0.556E+01 0.241E+01 -.389E-03 0.922E-03 -.706E-04 -.362E+02 -.228E+02 0.115E+03 0.424E+02 0.265E+02 -.114E+03 -.622E+01 -.368E+01 -.519E+00 0.727E-04 0.628E-04 0.395E-03 0.325E+02 -.588E+02 0.251E+02 -.359E+02 0.661E+02 -.260E+02 0.341E+01 -.727E+01 0.929E+00 0.183E-03 -.745E-03 -.119E-03 -.102E+02 0.247E+02 0.191E+03 0.109E+02 -.304E+02 -.195E+03 -.729E+00 0.571E+01 0.457E+01 -.413E-03 -.111E-02 0.605E-03 0.325E+02 -.588E+02 0.251E+02 -.359E+02 0.661E+02 -.260E+02 0.341E+01 -.727E+01 0.929E+00 0.167E-03 -.681E-03 -.217E-03 -.102E+02 0.247E+02 0.191E+03 0.109E+02 -.304E+02 -.195E+03 -.729E+00 0.571E+01 0.457E+01 -.127E-03 -.123E-03 0.684E-03 -.680E+02 -.141E+02 0.685E+02 0.755E+02 0.147E+02 -.711E+02 -.749E+01 -.660E+00 0.257E+01 0.421E-03 -.856E-04 0.292E-03 -.169E+01 -.256E+01 0.160E+03 -.139E+01 0.305E+01 -.165E+03 0.307E+01 -.493E+00 0.463E+01 -.315E-03 0.731E-04 -.385E-03 -.680E+02 -.141E+02 0.685E+02 0.755E+02 0.147E+02 -.711E+02 -.749E+01 -.660E+00 0.257E+01 0.372E-03 -.188E-03 0.362E-04 -.169E+01 -.256E+01 0.160E+03 -.139E+01 0.305E+01 -.165E+03 0.307E+01 -.493E+00 0.463E+01 0.180E-03 0.626E-04 0.206E-03 0.301E+02 0.290E+02 0.823E+02 -.323E+02 -.330E+02 -.862E+02 0.226E+01 0.405E+01 0.387E+01 0.246E-03 -.282E-03 0.463E-03 -.609E+02 -.367E+02 0.111E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.415E+01 0.142E+01 -.274E-03 -.319E-03 0.373E-05 0.301E+02 0.290E+02 0.823E+02 -.323E+02 -.330E+02 -.862E+02 0.226E+01 0.405E+01 0.387E+01 0.295E-03 -.249E-03 0.103E-03 -.609E+02 -.367E+02 0.111E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.415E+01 0.142E+01 -.238E-03 -.219E-03 0.184E-03 0.426E+01 -.174E+02 -.437E+02 -.554E+01 0.214E+02 0.384E+02 0.127E+01 -.404E+01 0.533E+01 0.184E-03 -.170E-03 -.414E-03 0.154E+02 0.659E+02 -.153E+03 -.160E+02 -.733E+02 0.152E+03 0.572E+00 0.743E+01 0.199E+01 0.161E-03 -.138E-03 -.378E-03 0.426E+01 -.174E+02 -.437E+02 -.554E+01 0.214E+02 0.384E+02 0.127E+01 -.404E+01 0.533E+01 0.184E-03 -.176E-03 -.404E-03 0.154E+02 0.659E+02 -.153E+03 -.160E+02 -.733E+02 0.152E+03 0.572E+00 0.743E+01 0.199E+01 0.161E-03 -.137E-03 -.383E-03 -.494E+02 0.137E+02 -.993E+02 0.555E+02 -.175E+02 0.977E+02 -.614E+01 0.383E+01 0.156E+01 -.320E-03 0.361E-03 -.225E-03 -.482E+02 -.164E+02 -.142E+03 0.541E+02 0.186E+02 0.139E+03 -.587E+01 -.218E+01 0.353E+01 0.126E-03 -.109E-03 -.534E-03 -.494E+02 0.137E+02 -.993E+02 0.555E+02 -.175E+02 0.977E+02 -.614E+01 0.383E+01 0.156E+01 -.321E-03 0.353E-03 -.223E-03 -.482E+02 -.164E+02 -.142E+03 0.541E+02 0.186E+02 0.139E+03 -.587E+01 -.218E+01 0.353E+01 0.125E-03 -.111E-03 -.538E-03 0.421E+02 0.182E+02 -.109E+03 -.477E+02 -.222E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.425E-03 -.129E-03 -.414E-03 0.723E+02 -.301E+02 -.193E+03 -.799E+02 0.333E+02 0.194E+03 0.758E+01 -.327E+01 -.981E+00 -.556E-04 0.371E-03 -.615E-03 0.421E+02 0.182E+02 -.109E+03 -.477E+02 -.222E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.425E-03 -.121E-03 -.416E-03 0.723E+02 -.301E+02 -.193E+03 -.799E+02 0.333E+02 0.194E+03 0.758E+01 -.327E+01 -.981E+00 -.556E-04 0.372E-03 -.613E-03 -.338E+01 -.159E+02 -.500E+02 0.442E+01 0.199E+02 0.447E+02 -.105E+01 -.397E+01 0.533E+01 0.300E-03 0.438E-03 -.298E-03 0.105E+01 0.529E+02 -.134E+03 -.227E+01 -.591E+02 0.131E+03 0.122E+01 0.625E+01 0.363E+01 -.441E-03 -.645E-03 -.107E-02 -.338E+01 -.159E+02 -.500E+02 0.442E+01 0.199E+02 0.447E+02 -.105E+01 -.397E+01 0.533E+01 0.298E-03 0.445E-03 -.308E-03 0.105E+01 0.529E+02 -.134E+03 -.227E+01 -.591E+02 0.131E+03 0.122E+01 0.625E+01 0.363E+01 -.441E-03 -.645E-03 -.107E-02 0.671E+02 -.427E+02 -.217E+03 -.738E+02 0.468E+02 0.220E+03 0.669E+01 -.410E+01 -.300E+01 -.468E-03 0.237E-03 -.676E-03 0.376E+02 0.490E+01 -.499E+01 -.441E+02 -.594E+01 0.799E+00 0.658E+01 0.102E+01 0.420E+01 -.287E-03 -.462E-04 -.381E-03 0.671E+02 -.427E+02 -.217E+03 -.738E+02 0.468E+02 0.220E+03 0.669E+01 -.410E+01 -.300E+01 -.469E-03 0.238E-03 -.677E-03 0.376E+02 0.490E+01 -.499E+01 -.441E+02 -.594E+01 0.799E+00 0.658E+01 0.102E+01 0.420E+01 -.290E-03 -.332E-04 -.363E-03 -.270E+02 0.522E+02 -.242E+03 0.297E+02 -.580E+02 0.247E+03 -.267E+01 0.574E+01 -.557E+01 0.482E-03 -.327E-03 -.670E-03 -.320E+02 0.210E+02 -.777E+01 0.382E+02 -.235E+02 0.389E+01 -.622E+01 0.256E+01 0.389E+01 0.416E-03 0.103E-04 -.178E-03 -.270E+02 0.522E+02 -.242E+03 0.297E+02 -.580E+02 0.247E+03 -.267E+01 0.574E+01 -.557E+01 0.482E-03 -.328E-03 -.670E-03 -.320E+02 0.210E+02 -.777E+01 0.382E+02 -.235E+02 0.389E+01 -.622E+01 0.256E+01 0.389E+01 0.417E-03 -.860E-07 -.200E-03 ----------------------------------------------------------------------------------------------- 0.221E+02 0.498E+02 0.119E+03 0.654E-12 -.345E-12 0.257E-12 -.221E+02 -.498E+02 -.119E+03 0.262E-01 -.274E-01 0.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19369 -0.10018 15.12661 0.057415 -0.015594 -0.021179 3.41154 4.85011 15.12661 0.057415 -0.015594 -0.021179 6.96015 9.12110 21.19360 -0.009075 -0.013714 -0.022693 3.35492 4.17081 21.19360 -0.009075 -0.013714 -0.022693 3.19519 8.17732 18.94235 -0.062188 -0.066046 0.058836 3.82109 1.56989 12.61739 0.030093 -0.051656 -0.036391 6.80043 3.22703 18.94235 -0.062188 -0.066046 0.058836 0.21585 6.52018 12.61739 0.030093 -0.051656 -0.036391 0.83963 2.43540 18.73568 0.046813 -0.014783 -0.014135 6.34569 7.48652 12.33850 -0.049702 -0.010667 0.023205 4.44486 7.38570 18.73568 0.046813 -0.014783 -0.014135 2.74046 2.53623 12.33850 -0.049702 -0.010667 0.023205 3.28639 8.79529 20.37197 -0.005750 -0.022477 -0.020723 3.87904 0.43796 11.72482 -0.041187 0.032017 0.049972 6.89163 3.84500 20.37197 -0.005750 -0.022477 -0.020723 0.27381 5.38825 11.72482 -0.041187 0.032017 0.049972 3.05656 9.25884 17.99616 0.007209 0.029437 -0.026979 3.59261 1.01776 14.08042 -0.031468 -0.004932 -0.062480 6.66179 4.30854 17.99616 0.007209 0.029437 -0.026979 -0.01263 5.96805 14.08042 -0.031468 -0.004932 -0.062480 2.04477 7.23848 18.95241 0.024253 0.037273 -0.016293 5.13726 2.31154 12.69360 0.077967 0.047714 0.022386 5.65001 2.28819 18.95241 0.024253 0.037273 -0.016293 1.53202 7.26184 12.69360 0.077967 0.047714 0.022386 1.21611 0.70694 16.46902 -0.037513 -0.011918 -0.020826 5.39233 8.85920 14.25835 0.001932 -0.030185 0.002323 4.82134 5.65724 16.46902 -0.037513 -0.011918 -0.020826 1.78710 3.90891 14.25835 0.001932 -0.030185 0.002323 1.95065 5.12025 16.72752 -0.007215 -0.034774 0.004773 4.86231 4.68354 13.79573 0.026397 0.040578 0.028522 5.55589 0.16996 16.72752 -0.007215 -0.034774 0.004773 1.25708 9.63384 13.79573 0.026397 0.040578 0.028522 0.52329 7.77640 15.86132 -0.048763 -0.016931 0.006180 6.63632 1.92850 14.69042 0.024425 -0.000762 -0.004530 4.12852 2.82611 15.86132 -0.048763 -0.016931 0.006180 3.03108 6.87880 14.69042 0.024425 -0.000762 -0.004530 1.24034 0.63950 20.59421 -0.020502 -0.027645 -0.013976 1.30847 7.91142 21.93187 0.040252 -0.017455 -0.007448 4.84557 5.58980 20.59421 -0.020502 -0.027645 -0.013976 4.91370 2.96112 21.93187 0.040252 -0.017455 -0.007448 1.75541 5.42829 20.77842 -0.002279 0.011051 0.007800 1.96786 2.80478 22.07704 0.002787 -0.006421 0.019741 5.36064 0.47800 20.77842 -0.002279 0.011051 0.007800 5.57309 7.75507 22.07704 0.002787 -0.006421 0.019741 3.46450 5.07923 23.13665 -0.051810 0.036949 0.007265 3.26178 3.25230 19.42629 0.024690 0.002858 -0.056555 7.06973 0.12893 23.13665 -0.051810 0.036949 0.007265 6.86701 8.20259 19.42629 0.024690 0.002858 -0.056555 0.96644 1.34840 17.15987 0.003826 -0.016190 -0.021054 5.70533 8.33832 13.41853 0.002796 0.016634 0.012825 4.57168 6.29869 17.15987 0.003826 -0.016190 -0.021054 2.10010 3.38802 13.41853 0.002796 0.016634 0.012825 1.89556 0.12829 16.86938 -0.024504 0.040287 0.008412 4.70366 9.53618 13.99955 0.011521 -0.009290 -0.015660 5.50080 5.07859 16.86938 -0.024504 0.040287 0.008412 1.09843 4.58588 13.99955 0.011521 -0.009290 -0.015660 1.26786 4.48295 16.44150 -0.003853 0.044861 0.002716 5.72942 5.18031 13.86151 -0.056551 -0.035568 0.001306 4.87309 9.43324 16.44150 -0.003853 0.044861 0.002716 2.12419 0.23002 13.86151 -0.056551 -0.035568 0.001306 1.51775 5.99547 16.60466 -0.013347 0.014075 0.012369 4.97665 3.89941 13.18500 0.008363 0.010770 -0.006390 5.12298 1.04517 16.60466 -0.013347 0.014075 0.012369 1.37142 8.84971 13.18500 0.008363 0.010770 -0.006390 1.45298 7.85401 15.53851 -0.003463 -0.019411 -0.027093 6.06057 2.03442 13.82315 -0.033582 -0.015130 -0.017565 5.05822 2.90371 15.53851 -0.003463 -0.019411 -0.027093 2.45533 6.98472 13.82315 -0.033582 -0.015130 -0.017565 0.16454 7.08047 15.17859 0.045098 0.030224 0.025755 0.24936 2.43279 14.50858 0.044545 -0.000760 0.007703 3.76977 2.13017 15.17859 0.045098 0.030224 0.025755 3.85459 7.38308 14.50858 0.044545 -0.000760 0.007703 1.05933 1.24000 19.79514 -0.018648 -0.038260 0.015373 1.24219 6.95799 21.66387 -0.002348 0.045613 -0.001888 4.66457 6.19029 19.79514 -0.018648 -0.038260 0.015373 4.84742 2.00770 21.66387 -0.002348 0.045613 -0.001888 2.06712 0.12267 20.37307 -0.013980 -0.023881 0.021985 2.12621 8.20508 21.42590 -0.020080 -0.001423 0.014654 5.67236 5.07296 20.37307 -0.013980 -0.023881 0.021985 5.73144 3.25478 21.42590 -0.020080 -0.001423 0.014654 0.95498 4.85800 20.55219 -0.027615 -0.006223 0.003300 1.07570 3.18123 22.18483 0.024901 0.024249 -0.059728 4.56022 -0.09230 20.55219 -0.027615 -0.006223 0.003300 4.68093 8.13153 22.18483 0.024901 0.024249 -0.059728 1.90671 6.03043 19.97198 0.009752 0.016580 0.014273 1.78317 1.95768 21.57302 0.014257 0.006033 0.013007 5.51194 1.08013 19.97198 0.009752 0.016580 0.014273 5.38841 6.90797 21.57302 0.014257 0.006033 0.013007 2.68705 5.53471 23.50447 0.032640 0.002616 -0.010939 2.44054 3.11762 18.89372 0.036936 -0.000422 0.045525 6.29228 0.58441 23.50447 0.032640 0.002616 -0.010939 6.04578 8.06791 18.89372 0.036936 -0.000422 0.045525 0.14295 -0.52690 23.79758 0.010343 -0.016977 0.012048 0.44544 7.87324 18.92554 -0.023785 0.039675 0.042271 3.74818 4.42340 23.79758 0.010343 -0.016977 0.012048 4.05068 2.92294 18.92554 -0.023785 0.039675 0.042271 ----------------------------------------------------------------------------------- total drift: 0.000468 0.003222 -0.005530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6335687891 eV energy without entropy= -504.6259413630 energy(sigma->0) = -504.62975508 d Force = 0.2319606E-02[ 0.578E-03, 0.406E-02] d Energy = 0.2387632E-02-0.680E-04 d Force = 0.1024961E+02[ 0.104E+02, 0.101E+02] d Ewald = 0.1024974E+02-0.127E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8553515E-03 (-0.1138092E+00) number of electron 320.0000023 magnetization augmentation part 24.2848985 magnetization free energy = -0.499351816082E+03 energy without entropy= -0.499344727162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2191741E-02 (-0.2316567E-02) number of electron 320.0000023 magnetization augmentation part 24.2828704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0043 1.0043 free energy = -0.499354007823E+03 energy without entropy= -0.499346015354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6986673E-04 (-0.4728257E-04) number of electron 320.0000023 magnetization augmentation part 24.2874220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 0.9314 1.1710 free energy = -0.499353937956E+03 energy without entropy= -0.499347647354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5653106E-04 (-0.3052695E-04) number of electron 320.0000023 magnetization augmentation part 24.2798355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 1.9852 1.0065 0.3479 free energy = -0.499353994487E+03 energy without entropy= -0.499344656216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1088709E-03 (-0.1666888E-04) number of electron 320.0000023 magnetization augmentation part 24.2855824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.3154 1.0546 1.0546 0.3246 free energy = -0.499353885617E+03 energy without entropy= -0.499346821238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2451277E-05 (-0.6107152E-05) number of electron 320.0000023 magnetization augmentation part 24.2855824 magnetization free energy = -0.499353888068E+03 energy without entropy= -0.499346417091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5658 2 -41.5658 3 -44.6149 4 -44.6149 5 -99.9498 6 -95.9627 7 -99.9498 8 -95.9620 9 -79.7412 10 -75.6324 11 -79.7412 12 -75.6341 13 -79.9731 14 -75.2441 15 -79.9731 16 -75.2417 17 -79.2876 18 -76.1225 19 -79.2876 20 -76.1225 21 -79.6206 22 -75.8863 23 -79.6206 24 -75.8847 25 -78.3973 26 -77.0312 27 -78.3973 28 -77.0313 29 -78.5335 30 -76.5501 31 -78.5335 32 -76.5500 33 -77.4959 34 -77.3002 35 -77.4959 36 -77.3001 37 -80.6726 38 -80.6721 39 -80.6726 40 -80.6721 41 -80.5693 42 -80.8082 43 -80.5693 44 -80.8082 45 -81.7395 46 -79.8707 47 -81.7395 48 -79.8707 49 -42.3343 50 -39.4448 51 -42.3343 52 -39.4450 53 -42.1556 54 -40.2994 55 -42.1556 56 -40.2994 57 -42.3625 58 -39.7863 59 -42.3625 60 -39.7863 61 -42.0901 62 -39.6820 63 -42.0901 64 -39.6818 65 -41.2736 66 -39.6138 67 -41.2736 68 -39.6136 69 -40.0261 70 -41.0430 71 -40.0261 72 -41.0430 73 -43.5092 74 -44.1764 75 -43.5092 76 -44.1764 77 -43.9535 78 -43.9016 79 -43.9535 80 -43.9016 81 -43.6739 82 -44.8542 83 -43.6739 84 -44.8542 85 -43.4250 86 -43.8910 87 -43.4250 88 -43.8910 89 -45.6197 90 -43.2357 91 -45.6197 92 -43.2357 93 -45.5097 94 -43.1531 95 -45.5097 96 -43.1531 E-fermi : -1.7788 XC(G=0): -4.2916 alpha+bet : -3.1374 Fermi energy: -1.7787520523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4002 2.00000 2 -28.3824 2.00000 3 -26.4373 2.00000 4 -26.4295 2.00000 5 -25.6756 2.00000 6 -25.6162 2.00000 7 -25.4644 2.00000 8 -25.4245 2.00000 9 -25.3264 2.00000 10 -25.1370 2.00000 11 -25.0077 2.00000 12 -24.9988 2.00000 13 -24.5473 2.00000 14 -24.5452 2.00000 15 -24.3721 2.00000 16 -24.3509 2.00000 17 -24.2380 2.00000 18 -24.2316 2.00000 19 -24.2141 2.00000 20 -24.2012 2.00000 21 -24.0324 2.00000 22 -23.9166 2.00000 23 -23.2906 2.00000 24 -23.2731 2.00000 25 -23.1289 2.00000 26 -23.1221 2.00000 27 -22.1355 2.00000 28 -22.1328 2.00000 29 -21.7968 2.00000 30 -21.7944 2.00000 31 -21.5557 2.00000 32 -21.4719 2.00000 33 -21.2113 2.00000 34 -21.1118 2.00000 35 -20.3066 2.00000 36 -20.2506 2.00000 37 -20.2236 2.00000 38 -20.1924 2.00000 39 -20.0461 2.00000 40 -19.9723 2.00000 41 -14.7229 2.00000 42 -14.3125 2.00000 43 -14.2781 2.00000 44 -14.2759 2.00000 45 -13.7482 2.00000 46 -13.6154 2.00000 47 -13.2937 2.00000 48 -13.2434 2.00000 49 -13.1060 2.00000 50 -12.9181 2.00000 51 -12.8660 2.00000 52 -12.7293 2.00000 53 -12.6618 2.00000 54 -12.5736 2.00000 55 -11.9769 2.00000 56 -11.7868 2.00000 57 -11.6122 2.00000 58 -11.4990 2.00000 59 -11.4935 2.00000 60 -11.3561 2.00000 61 -11.2908 2.00000 62 -11.1005 2.00000 63 -11.0168 2.00000 64 -10.9773 2.00000 65 -10.8042 2.00000 66 -10.7971 2.00000 67 -10.6516 2.00000 68 -10.6066 2.00000 69 -10.4793 2.00000 70 -10.4404 2.00000 71 -10.3176 2.00000 72 -10.1546 2.00000 73 -10.0416 2.00000 74 -9.9984 2.00000 75 -9.9652 2.00000 76 -9.9633 2.00000 77 -9.9162 2.00000 78 -9.7466 2.00000 79 -9.6746 2.00000 80 -9.6704 2.00000 81 -9.6593 2.00000 82 -9.5271 2.00000 83 -9.5215 2.00000 84 -9.3889 2.00000 85 -9.1365 2.00000 86 -8.7803 2.00000 87 -8.6708 2.00000 88 -8.5897 2.00000 89 -8.5228 2.00000 90 -8.4132 2.00000 91 -8.3869 2.00000 92 -8.3331 2.00000 93 -8.3308 2.00000 94 -8.2636 2.00000 95 -8.1249 2.00000 96 -8.1206 2.00000 97 -8.0432 2.00000 98 -8.0116 2.00000 99 -7.9466 2.00000 100 -7.8708 2.00000 101 -7.8565 2.00000 102 -7.8086 2.00000 103 -7.7975 2.00000 104 -7.7382 2.00000 105 -7.7302 2.00000 106 -7.7168 2.00000 107 -7.7133 2.00000 108 -7.6198 2.00000 109 -7.6154 2.00000 110 -7.5602 2.00000 111 -7.5370 2.00000 112 -7.4279 2.00000 113 -7.4184 2.00000 114 -7.2339 2.00000 115 -7.0625 2.00000 116 -6.8964 2.00000 117 -6.7808 2.00000 118 -6.7461 2.00000 119 -6.7039 2.00000 120 -6.6712 2.00000 121 -6.6530 2.00000 122 -6.6526 2.00000 123 -6.4585 2.00000 124 -6.4190 2.00000 125 -6.2527 2.00000 126 -6.1804 2.00000 127 -6.0718 2.00000 128 -6.0570 2.00000 129 -6.0178 2.00000 130 -5.9712 2.00000 131 -5.9306 2.00000 132 -5.8707 2.00000 133 -5.3636 2.00000 134 -5.2819 2.00000 135 -5.2816 2.00000 136 -5.2055 2.00000 137 -4.9955 2.00000 138 -4.9408 2.00000 139 -4.8315 2.00000 140 -4.7051 2.00000 141 -4.4947 2.00000 142 -4.4323 2.00000 143 -4.3666 2.00000 144 -4.2472 2.00000 145 -4.2031 2.00000 146 -4.1094 2.00000 147 -3.8815 2.00000 148 -3.8581 2.00000 149 -3.7347 2.00000 150 -3.7304 2.00000 151 -3.6282 2.00000 152 -3.6165 2.00000 153 -3.4593 2.00000 154 -3.3645 2.00000 155 -2.4149 2.00000 156 -2.3508 2.00000 157 -2.1846 2.00000 158 -2.0859 2.00000 159 -1.8694 1.98966 160 -1.8406 1.91962 161 -1.7433 0.31544 162 -0.5445 0.00000 163 -0.0558 0.00000 164 0.0707 0.00000 165 0.6549 0.00000 166 1.0475 0.00000 167 1.4762 0.00000 168 1.6430 0.00000 169 1.7951 0.00000 170 1.8849 0.00000 171 2.0044 0.00000 172 2.1551 0.00000 173 2.4530 0.00000 174 2.4628 0.00000 175 2.6825 0.00000 176 2.7127 0.00000 177 2.8165 0.00000 178 2.9044 0.00000 179 2.9117 0.00000 180 3.0354 0.00000 181 3.0366 0.00000 182 3.1327 0.00000 183 3.1907 0.00000 184 3.2132 0.00000 185 3.3057 0.00000 186 3.4562 0.00000 187 3.5160 0.00000 188 3.6297 0.00000 189 3.6941 0.00000 190 3.7780 0.00000 191 3.8518 0.00000 192 3.9721 0.00000 193 4.0094 0.00000 194 4.1499 0.00000 195 4.1519 0.00000 196 4.2306 0.00000 197 4.3243 0.00000 198 4.3337 0.00000 199 4.4767 0.00000 200 4.5308 0.00000 201 4.6857 0.00000 202 4.6967 0.00000 203 4.9261 0.00000 204 4.9497 0.00000 205 5.0505 0.00000 206 5.1501 0.00000 207 5.1684 0.00000 208 5.2405 0.00000 209 5.2543 0.00000 210 5.3476 0.00000 211 5.3671 0.00000 212 5.4447 0.00000 213 5.4886 0.00000 214 5.5859 0.00000 215 5.6466 0.00000 216 5.6661 0.00000 217 5.7228 0.00000 218 5.7259 0.00000 219 5.7765 0.00000 220 5.8761 0.00000 221 5.9318 0.00000 222 5.9359 0.00000 223 5.9852 0.00000 224 6.0324 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3935 2.00000 2 -28.3845 2.00000 3 -26.4351 2.00000 4 -26.4313 2.00000 5 -25.6621 2.00000 6 -25.6323 2.00000 7 -25.4586 2.00000 8 -25.4380 2.00000 9 -25.2806 2.00000 10 -25.1833 2.00000 11 -25.0186 2.00000 12 -25.0133 2.00000 13 -24.6037 2.00000 14 -24.5918 2.00000 15 -24.3661 2.00000 16 -24.3554 2.00000 17 -24.2983 2.00000 18 -24.2868 2.00000 19 -24.1045 2.00000 20 -24.0742 2.00000 21 -23.9947 2.00000 22 -23.9171 2.00000 23 -23.2889 2.00000 24 -23.2802 2.00000 25 -23.1260 2.00000 26 -23.1224 2.00000 27 -22.1320 2.00000 28 -22.1303 2.00000 29 -21.8222 2.00000 30 -21.8214 2.00000 31 -21.5141 2.00000 32 -21.4713 2.00000 33 -21.1811 2.00000 34 -21.1342 2.00000 35 -20.2890 2.00000 36 -20.2565 2.00000 37 -20.2280 2.00000 38 -20.2169 2.00000 39 -20.0212 2.00000 40 -19.9844 2.00000 41 -14.7083 2.00000 42 -14.5262 2.00000 43 -14.2914 2.00000 44 -14.2827 2.00000 45 -13.7448 2.00000 46 -13.6643 2.00000 47 -13.2719 2.00000 48 -13.2077 2.00000 49 -13.0517 2.00000 50 -13.0119 2.00000 51 -12.9616 2.00000 52 -12.8563 2.00000 53 -12.6068 2.00000 54 -12.4423 2.00000 55 -11.9094 2.00000 56 -11.8575 2.00000 57 -11.5161 2.00000 58 -11.4703 2.00000 59 -11.3210 2.00000 60 -11.2475 2.00000 61 -11.1985 2.00000 62 -11.0983 2.00000 63 -10.9752 2.00000 64 -10.9667 2.00000 65 -10.7884 2.00000 66 -10.6996 2.00000 67 -10.6933 2.00000 68 -10.6633 2.00000 69 -10.5247 2.00000 70 -10.4978 2.00000 71 -10.2278 2.00000 72 -10.1204 2.00000 73 -10.0836 2.00000 74 -9.9831 2.00000 75 -9.9311 2.00000 76 -9.9273 2.00000 77 -9.8927 2.00000 78 -9.8764 2.00000 79 -9.7270 2.00000 80 -9.6915 2.00000 81 -9.6162 2.00000 82 -9.5261 2.00000 83 -9.4710 2.00000 84 -9.3667 2.00000 85 -9.0823 2.00000 86 -8.8169 2.00000 87 -8.7394 2.00000 88 -8.6114 2.00000 89 -8.5210 2.00000 90 -8.4376 2.00000 91 -8.3903 2.00000 92 -8.3879 2.00000 93 -8.2476 2.00000 94 -8.2313 2.00000 95 -8.0868 2.00000 96 -8.0726 2.00000 97 -8.0298 2.00000 98 -8.0270 2.00000 99 -8.0049 2.00000 100 -7.9917 2.00000 101 -7.9137 2.00000 102 -7.9102 2.00000 103 -7.8239 2.00000 104 -7.7894 2.00000 105 -7.7083 2.00000 106 -7.6700 2.00000 107 -7.6595 2.00000 108 -7.6182 2.00000 109 -7.5652 2.00000 110 -7.5431 2.00000 111 -7.5176 2.00000 112 -7.4900 2.00000 113 -7.3893 2.00000 114 -7.3632 2.00000 115 -6.9848 2.00000 116 -6.9525 2.00000 117 -6.7702 2.00000 118 -6.7592 2.00000 119 -6.7068 2.00000 120 -6.6900 2.00000 121 -6.6455 2.00000 122 -6.6068 2.00000 123 -6.3606 2.00000 124 -6.3453 2.00000 125 -6.2403 2.00000 126 -6.2178 2.00000 127 -6.1910 2.00000 128 -6.0848 2.00000 129 -6.0249 2.00000 130 -6.0122 2.00000 131 -5.9765 2.00000 132 -5.9638 2.00000 133 -5.3837 2.00000 134 -5.3335 2.00000 135 -5.2567 2.00000 136 -5.2064 2.00000 137 -4.9722 2.00000 138 -4.9418 2.00000 139 -4.8223 2.00000 140 -4.7582 2.00000 141 -4.4757 2.00000 142 -4.4564 2.00000 143 -4.3066 2.00000 144 -4.2587 2.00000 145 -4.2078 2.00000 146 -4.1781 2.00000 147 -3.8840 2.00000 148 -3.8806 2.00000 149 -3.7190 2.00000 150 -3.7038 2.00000 151 -3.6374 2.00000 152 -3.6356 2.00000 153 -3.4257 2.00000 154 -3.3777 2.00000 155 -2.3880 2.00000 156 -2.3573 2.00000 157 -2.1565 2.00000 158 -2.1079 2.00000 159 -1.8689 1.98920 160 -1.8548 1.96845 161 -1.3951 0.00000 162 -0.6543 0.00000 163 0.0803 0.00000 164 0.2315 0.00000 165 0.4967 0.00000 166 0.9570 0.00000 167 1.2399 0.00000 168 1.5205 0.00000 169 1.6473 0.00000 170 1.8193 0.00000 171 2.1326 0.00000 172 2.3005 0.00000 173 2.4031 0.00000 174 2.4776 0.00000 175 2.6183 0.00000 176 2.7059 0.00000 177 2.7687 0.00000 178 2.8807 0.00000 179 3.0777 0.00000 180 3.1228 0.00000 181 3.2056 0.00000 182 3.2325 0.00000 183 3.3121 0.00000 184 3.3213 0.00000 185 3.3315 0.00000 186 3.4120 0.00000 187 3.4407 0.00000 188 3.6464 0.00000 189 3.7445 0.00000 190 3.7975 0.00000 191 3.8516 0.00000 192 3.9782 0.00000 193 4.0600 0.00000 194 4.1228 0.00000 195 4.1282 0.00000 196 4.3727 0.00000 197 4.4469 0.00000 198 4.5107 0.00000 199 4.5444 0.00000 200 4.6613 0.00000 201 4.7062 0.00000 202 4.7321 0.00000 203 4.8269 0.00000 204 4.8806 0.00000 205 4.8948 0.00000 206 5.0068 0.00000 207 5.0637 0.00000 208 5.1667 0.00000 209 5.1739 0.00000 210 5.3379 0.00000 211 5.3954 0.00000 212 5.4344 0.00000 213 5.4673 0.00000 214 5.5195 0.00000 215 5.5869 0.00000 216 5.5918 0.00000 217 5.6592 0.00000 218 5.7986 0.00000 219 5.8041 0.00000 220 5.8822 0.00000 221 5.9347 0.00000 222 5.9381 0.00000 223 6.0025 0.00000 224 6.0520 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3913 2.00000 2 -28.3913 2.00000 3 -26.4334 2.00000 4 -26.4334 2.00000 5 -25.6405 2.00000 6 -25.6405 2.00000 7 -25.4824 2.00000 8 -25.4824 2.00000 9 -25.1724 2.00000 10 -25.1724 2.00000 11 -25.0341 2.00000 12 -25.0341 2.00000 13 -24.5459 2.00000 14 -24.5459 2.00000 15 -24.3621 2.00000 16 -24.3611 2.00000 17 -24.2339 2.00000 18 -24.2339 2.00000 19 -24.2105 2.00000 20 -24.2105 2.00000 21 -23.9683 2.00000 22 -23.9683 2.00000 23 -23.2819 2.00000 24 -23.2819 2.00000 25 -23.1261 2.00000 26 -23.1261 2.00000 27 -22.1343 2.00000 28 -22.1342 2.00000 29 -21.7964 2.00000 30 -21.7963 2.00000 31 -21.5123 2.00000 32 -21.5122 2.00000 33 -21.1656 2.00000 34 -21.1654 2.00000 35 -20.2753 2.00000 36 -20.2740 2.00000 37 -20.2079 2.00000 38 -20.2068 2.00000 39 -20.0105 2.00000 40 -20.0102 2.00000 41 -14.5656 2.00000 42 -14.5656 2.00000 43 -14.2877 2.00000 44 -14.2877 2.00000 45 -13.4935 2.00000 46 -13.4935 2.00000 47 -13.3685 2.00000 48 -13.3685 2.00000 49 -13.0217 2.00000 50 -13.0217 2.00000 51 -12.8133 2.00000 52 -12.8133 2.00000 53 -12.6886 2.00000 54 -12.6886 2.00000 55 -11.7894 2.00000 56 -11.7894 2.00000 57 -11.5593 2.00000 58 -11.5593 2.00000 59 -11.3858 2.00000 60 -11.3858 2.00000 61 -11.2647 2.00000 62 -11.2647 2.00000 63 -10.9583 2.00000 64 -10.9582 2.00000 65 -10.7518 2.00000 66 -10.7514 2.00000 67 -10.6708 2.00000 68 -10.6708 2.00000 69 -10.6061 2.00000 70 -10.6060 2.00000 71 -10.1967 2.00000 72 -10.1967 2.00000 73 -9.9845 2.00000 74 -9.9845 2.00000 75 -9.9444 2.00000 76 -9.9443 2.00000 77 -9.7536 2.00000 78 -9.7536 2.00000 79 -9.6711 2.00000 80 -9.6711 2.00000 81 -9.6586 2.00000 82 -9.6585 2.00000 83 -9.4776 2.00000 84 -9.4776 2.00000 85 -8.9463 2.00000 86 -8.9461 2.00000 87 -8.6054 2.00000 88 -8.6054 2.00000 89 -8.4749 2.00000 90 -8.4749 2.00000 91 -8.3591 2.00000 92 -8.3591 2.00000 93 -8.3316 2.00000 94 -8.3316 2.00000 95 -8.0976 2.00000 96 -8.0974 2.00000 97 -8.0230 2.00000 98 -8.0229 2.00000 99 -7.9329 2.00000 100 -7.9329 2.00000 101 -7.8722 2.00000 102 -7.8722 2.00000 103 -7.7442 2.00000 104 -7.7442 2.00000 105 -7.6916 2.00000 106 -7.6916 2.00000 107 -7.6219 2.00000 108 -7.6219 2.00000 109 -7.5576 2.00000 110 -7.5575 2.00000 111 -7.4915 2.00000 112 -7.4909 2.00000 113 -7.3618 2.00000 114 -7.3617 2.00000 115 -7.0410 2.00000 116 -7.0408 2.00000 117 -6.8123 2.00000 118 -6.8121 2.00000 119 -6.7147 2.00000 120 -6.7147 2.00000 121 -6.6034 2.00000 122 -6.6029 2.00000 123 -6.4010 2.00000 124 -6.4006 2.00000 125 -6.1471 2.00000 126 -6.1471 2.00000 127 -6.0929 2.00000 128 -6.0928 2.00000 129 -6.0266 2.00000 130 -6.0266 2.00000 131 -5.9018 2.00000 132 -5.9018 2.00000 133 -5.3030 2.00000 134 -5.3029 2.00000 135 -5.2428 2.00000 136 -5.2428 2.00000 137 -4.9745 2.00000 138 -4.9745 2.00000 139 -4.7574 2.00000 140 -4.7573 2.00000 141 -4.4527 2.00000 142 -4.4527 2.00000 143 -4.2936 2.00000 144 -4.2936 2.00000 145 -4.1999 2.00000 146 -4.1998 2.00000 147 -3.8775 2.00000 148 -3.8767 2.00000 149 -3.7009 2.00000 150 -3.7001 2.00000 151 -3.6576 2.00000 152 -3.6570 2.00000 153 -3.4050 2.00000 154 -3.4050 2.00000 155 -2.3762 2.00000 156 -2.3755 2.00000 157 -2.1360 2.00000 158 -2.1349 2.00000 159 -1.8598 1.97815 160 -1.8584 1.97571 161 -1.3381 0.00000 162 -1.3381 0.00000 163 0.3030 0.00000 164 0.3030 0.00000 165 1.1034 0.00000 166 1.1034 0.00000 167 1.2217 0.00000 168 1.2217 0.00000 169 1.7066 0.00000 170 1.7066 0.00000 171 2.0244 0.00000 172 2.0244 0.00000 173 2.4500 0.00000 174 2.4500 0.00000 175 2.6846 0.00000 176 2.6846 0.00000 177 2.9177 0.00000 178 2.9177 0.00000 179 3.0678 0.00000 180 3.0678 0.00000 181 3.1586 0.00000 182 3.1586 0.00000 183 3.2635 0.00000 184 3.2635 0.00000 185 3.3380 0.00000 186 3.3381 0.00000 187 3.5869 0.00000 188 3.5870 0.00000 189 3.6853 0.00000 190 3.6854 0.00000 191 3.9526 0.00000 192 3.9526 0.00000 193 4.2172 0.00000 194 4.2173 0.00000 195 4.2966 0.00000 196 4.2967 0.00000 197 4.4429 0.00000 198 4.4430 0.00000 199 4.5279 0.00000 200 4.5279 0.00000 201 4.7190 0.00000 202 4.7192 0.00000 203 4.8372 0.00000 204 4.8375 0.00000 205 4.9476 0.00000 206 4.9477 0.00000 207 5.0612 0.00000 208 5.0613 0.00000 209 5.1066 0.00000 210 5.1066 0.00000 211 5.3477 0.00000 212 5.3478 0.00000 213 5.4493 0.00000 214 5.4495 0.00000 215 5.5983 0.00000 216 5.5985 0.00000 217 5.7042 0.00000 218 5.7043 0.00000 219 5.7219 0.00000 220 5.7219 0.00000 221 5.8451 0.00000 222 5.8452 0.00000 223 5.9048 0.00000 224 5.9049 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3897 2.00000 2 -28.3883 2.00000 3 -26.4333 2.00000 4 -26.4331 2.00000 5 -25.6458 2.00000 6 -25.6260 2.00000 7 -25.4950 2.00000 8 -25.4872 2.00000 9 -25.1731 2.00000 10 -25.1559 2.00000 11 -25.0811 2.00000 12 -25.0155 2.00000 13 -24.6095 2.00000 14 -24.6016 2.00000 15 -24.3614 2.00000 16 -24.3601 2.00000 17 -24.2947 2.00000 18 -24.2886 2.00000 19 -24.1038 2.00000 20 -24.0734 2.00000 21 -23.9786 2.00000 22 -23.9280 2.00000 23 -23.2870 2.00000 24 -23.2817 2.00000 25 -23.1284 2.00000 26 -23.1207 2.00000 27 -22.1315 2.00000 28 -22.1309 2.00000 29 -21.8287 2.00000 30 -21.8191 2.00000 31 -21.5064 2.00000 32 -21.4677 2.00000 33 -21.1902 2.00000 34 -21.1322 2.00000 35 -20.2907 2.00000 36 -20.2578 2.00000 37 -20.2224 2.00000 38 -20.2197 2.00000 39 -20.0263 2.00000 40 -19.9790 2.00000 41 -14.6450 2.00000 42 -14.6285 2.00000 43 -14.2944 2.00000 44 -14.2812 2.00000 45 -13.6325 2.00000 46 -13.5439 2.00000 47 -13.3388 2.00000 48 -13.3209 2.00000 49 -13.0649 2.00000 50 -13.0626 2.00000 51 -12.9319 2.00000 52 -12.8900 2.00000 53 -12.6293 2.00000 54 -12.4669 2.00000 55 -11.7865 2.00000 56 -11.6655 2.00000 57 -11.5903 2.00000 58 -11.5636 2.00000 59 -11.3632 2.00000 60 -11.2657 2.00000 61 -11.2040 2.00000 62 -11.0602 2.00000 63 -10.9843 2.00000 64 -10.9339 2.00000 65 -10.7860 2.00000 66 -10.7407 2.00000 67 -10.7336 2.00000 68 -10.6699 2.00000 69 -10.5525 2.00000 70 -10.5005 2.00000 71 -10.1620 2.00000 72 -10.1071 2.00000 73 -10.0296 2.00000 74 -10.0046 2.00000 75 -9.9574 2.00000 76 -9.9139 2.00000 77 -9.9030 2.00000 78 -9.8291 2.00000 79 -9.7095 2.00000 80 -9.6439 2.00000 81 -9.6251 2.00000 82 -9.5910 2.00000 83 -9.4466 2.00000 84 -9.4215 2.00000 85 -9.0164 2.00000 86 -8.9865 2.00000 87 -8.7097 2.00000 88 -8.6087 2.00000 89 -8.5025 2.00000 90 -8.4968 2.00000 91 -8.4402 2.00000 92 -8.3533 2.00000 93 -8.2403 2.00000 94 -8.2025 2.00000 95 -8.1387 2.00000 96 -8.0529 2.00000 97 -8.0347 2.00000 98 -8.0150 2.00000 99 -8.0003 2.00000 100 -7.9995 2.00000 101 -7.8941 2.00000 102 -7.8721 2.00000 103 -7.7795 2.00000 104 -7.7481 2.00000 105 -7.7307 2.00000 106 -7.6902 2.00000 107 -7.6307 2.00000 108 -7.5700 2.00000 109 -7.5523 2.00000 110 -7.5237 2.00000 111 -7.4988 2.00000 112 -7.4579 2.00000 113 -7.4117 2.00000 114 -7.3350 2.00000 115 -7.1058 2.00000 116 -6.9934 2.00000 117 -6.8885 2.00000 118 -6.7488 2.00000 119 -6.7019 2.00000 120 -6.6963 2.00000 121 -6.6151 2.00000 122 -6.5517 2.00000 123 -6.4207 2.00000 124 -6.2615 2.00000 125 -6.2299 2.00000 126 -6.2189 2.00000 127 -6.1848 2.00000 128 -6.1353 2.00000 129 -6.0247 2.00000 130 -6.0147 2.00000 131 -5.9750 2.00000 132 -5.9568 2.00000 133 -5.4123 2.00000 134 -5.2984 2.00000 135 -5.2453 2.00000 136 -5.1836 2.00000 137 -4.9561 2.00000 138 -4.9422 2.00000 139 -4.8260 2.00000 140 -4.7902 2.00000 141 -4.5019 2.00000 142 -4.4090 2.00000 143 -4.3322 2.00000 144 -4.2687 2.00000 145 -4.1972 2.00000 146 -4.1693 2.00000 147 -3.8880 2.00000 148 -3.8702 2.00000 149 -3.7479 2.00000 150 -3.6797 2.00000 151 -3.6600 2.00000 152 -3.6384 2.00000 153 -3.4104 2.00000 154 -3.3765 2.00000 155 -2.4061 2.00000 156 -2.3499 2.00000 157 -2.1605 2.00000 158 -2.0971 2.00000 159 -1.8655 1.98582 160 -1.8542 1.96725 161 -1.1041 0.00000 162 -1.0116 0.00000 163 -0.0463 0.00000 164 0.0699 0.00000 165 0.7887 0.00000 166 0.9924 0.00000 167 1.4294 0.00000 168 1.5576 0.00000 169 1.8485 0.00000 170 1.8899 0.00000 171 2.0400 0.00000 172 2.0797 0.00000 173 2.5074 0.00000 174 2.5291 0.00000 175 2.5950 0.00000 176 2.7354 0.00000 177 2.8034 0.00000 178 2.8087 0.00000 179 2.9900 0.00000 180 3.0369 0.00000 181 3.1662 0.00000 182 3.1893 0.00000 183 3.2422 0.00000 184 3.3004 0.00000 185 3.3469 0.00000 186 3.3507 0.00000 187 3.5979 0.00000 188 3.6103 0.00000 189 3.6802 0.00000 190 3.7032 0.00000 191 3.8088 0.00000 192 3.8155 0.00000 193 4.0931 0.00000 194 4.1694 0.00000 195 4.2901 0.00000 196 4.3017 0.00000 197 4.4056 0.00000 198 4.4637 0.00000 199 4.5693 0.00000 200 4.6287 0.00000 201 4.7027 0.00000 202 4.8398 0.00000 203 4.8495 0.00000 204 4.9466 0.00000 205 4.9658 0.00000 206 4.9778 0.00000 207 5.0281 0.00000 208 5.1695 0.00000 209 5.2419 0.00000 210 5.3121 0.00000 211 5.4124 0.00000 212 5.4133 0.00000 213 5.4735 0.00000 214 5.5145 0.00000 215 5.5835 0.00000 216 5.6266 0.00000 217 5.6945 0.00000 218 5.6972 0.00000 219 5.7667 0.00000 220 5.8284 0.00000 221 5.8534 0.00000 222 5.8947 0.00000 223 5.9898 0.00000 224 5.9909 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.683 30.960 -0.003 0.012 -0.007 -0.006 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.007 -0.001 0.001 6.914 -0.001 0.002 10.346 -0.002 -0.006 10.348 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.042 0.018 -0.002 0.005 -0.003 0.008 0.016 -0.011 -0.017 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.008 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.042 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.010 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.010 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.016 -0.001 -0.005 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.008 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.023 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289218 Edisp (eV): -5.28182 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78880.06686 79139.55961-85695.03763 -347.19686 462.00101 187.22970 Hartree 83654.59592 83943.06777-77999.57155 -148.58002 220.02683 134.68543 E(xc) -1470.17443 -1470.10425 -1473.36357 -0.92869 1.29013 0.35336 Local ************************159334.65046 450.12790 -627.56684 -318.95298 n-local -843.61470 -836.34128 -854.60080 -3.00152 1.60733 0.79599 augment 206.34311 209.91664 219.64102 2.93557 -3.60833 -0.06725 Kinetic 6057.27416 6094.02939 6258.18701 46.51448 -53.68832 -4.10554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72296 -6.66944 -5.83830 0.03793 0.09077 -0.02410 ------------------------------------------------------------------------------------- Total 3.14569 -2.35115 -3.19472 -0.09123 0.15259 -0.08539 in kB 2.71536 -2.02952 -2.75769 -0.07875 0.13171 -0.07371 external pressure = -0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.300E+01 0.689E+00 0.147E+03 -.232E+01 -.359E+00 -.148E+03 -.643E+00 -.348E+00 0.142E+01 0.601E-03 -.126E-02 -.120E-02 0.300E+01 0.687E+00 0.147E+03 -.232E+01 -.359E+00 -.148E+03 -.643E+00 -.348E+00 0.142E+01 0.106E-03 0.978E-03 -.116E-02 0.682E+00 -.178E+01 -.277E+03 -.101E+01 0.121E+01 0.276E+03 0.322E+00 0.567E+00 0.111E+01 -.718E-05 0.940E-04 -.128E-02 0.682E+00 -.178E+01 -.277E+03 -.101E+01 0.121E+01 0.276E+03 0.322E+00 0.567E+00 0.111E+01 -.991E-05 0.139E-03 -.126E-02 -.741E+01 -.942E+01 -.291E+03 0.593E+01 0.109E+02 0.285E+03 0.146E+01 -.156E+01 0.555E+01 -.123E-02 -.383E-03 -.439E-03 0.719E+01 0.429E+01 0.992E+03 -.853E+01 -.689E+01 -.999E+03 0.138E+01 0.260E+01 0.625E+01 -.259E-02 -.478E-03 0.101E-01 -.741E+01 -.942E+01 -.291E+03 0.593E+01 0.109E+02 0.285E+03 0.146E+01 -.156E+01 0.555E+01 -.116E-02 -.167E-04 -.592E-04 0.719E+01 0.429E+01 0.992E+03 -.853E+01 -.689E+01 -.999E+03 0.138E+01 0.260E+01 0.625E+01 -.857E-03 -.132E-02 -.751E-02 -.184E+03 0.105E+03 -.185E+03 0.220E+03 -.126E+03 0.175E+03 -.351E+02 0.210E+02 0.989E+01 0.306E-02 0.297E-03 -.318E-03 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.179E+03 -.114E+04 0.330E+02 -.273E+02 0.171E+02 0.258E-02 -.137E-01 -.153E-02 -.184E+03 0.105E+03 -.185E+03 0.220E+03 -.126E+03 0.175E+03 -.351E+02 0.210E+02 0.989E+01 0.309E-02 0.173E-03 -.859E-03 0.212E+03 -.152E+03 0.112E+04 -.245E+03 0.179E+03 -.114E+04 0.330E+02 -.273E+02 0.171E+02 -.651E-02 -.570E-03 -.692E-03 -.305E+02 -.955E+02 -.844E+03 0.343E+02 0.108E+03 0.875E+03 -.379E+01 -.120E+02 -.315E+02 0.197E-02 -.605E-03 0.239E-03 -.104E+02 0.231E+03 0.126E+04 0.126E+02 -.272E+03 -.129E+04 -.222E+01 0.413E+02 0.342E+02 0.212E-03 -.795E-02 0.703E-02 -.305E+02 -.955E+02 -.844E+03 0.343E+02 0.108E+03 0.875E+03 -.379E+01 -.120E+02 -.315E+02 0.198E-02 -.399E-03 0.327E-03 -.104E+02 0.231E+03 0.126E+04 0.126E+02 -.272E+03 -.129E+04 -.222E+01 0.413E+02 0.342E+02 -.129E-03 0.710E-02 0.999E-02 0.988E+01 -.191E+03 0.602E+02 -.125E+02 0.229E+03 -.933E+02 0.267E+01 -.384E+02 0.331E+02 0.101E-02 0.379E-02 0.299E-02 0.595E+02 0.101E+03 0.486E+03 -.646E+02 -.114E+03 -.456E+03 0.510E+01 0.132E+02 -.295E+02 -.375E-02 -.414E-02 0.370E-02 0.988E+01 -.191E+03 0.602E+02 -.125E+02 0.229E+03 -.933E+02 0.267E+01 -.384E+02 0.331E+02 0.117E-02 0.481E-02 0.307E-02 0.595E+02 0.101E+03 0.486E+03 -.646E+02 -.114E+03 -.456E+03 0.510E+01 0.132E+02 -.295E+02 -.605E-03 0.379E-02 -.133E-01 0.173E+03 0.148E+03 -.258E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.570E+01 0.266E-02 0.207E-02 0.895E-03 -.237E+03 -.101E+03 0.104E+04 0.272E+03 0.120E+03 -.105E+04 -.345E+02 -.192E+02 0.754E+01 0.426E-02 0.391E-02 0.670E-03 0.173E+03 0.148E+03 -.258E+03 -.206E+03 -.175E+03 0.253E+03 0.333E+02 0.275E+02 0.570E+01 0.274E-02 0.213E-02 0.148E-02 -.237E+03 -.101E+03 0.104E+04 0.272E+03 0.120E+03 -.105E+04 -.345E+02 -.192E+02 0.754E+01 -.531E-02 -.560E-02 -.284E-02 -.119E+02 -.225E+02 0.215E+03 0.143E+01 0.228E+02 -.253E+03 0.105E+02 -.360E+00 0.380E+02 -.445E-02 -.545E-02 0.370E-04 0.174E+02 0.364E+02 0.591E+03 -.906E+01 -.474E+02 -.565E+03 -.834E+01 0.110E+02 -.263E+02 0.290E-02 -.981E-02 -.782E-02 -.119E+02 -.225E+02 0.215E+03 0.143E+01 0.228E+02 -.253E+03 0.105E+02 -.360E+00 0.380E+02 -.402E-02 -.329E-02 -.109E-02 0.174E+02 0.364E+02 0.591E+03 -.906E+01 -.474E+02 -.565E+03 -.834E+01 0.110E+02 -.263E+02 -.309E-02 0.176E-02 -.634E-02 -.371E+02 0.319E+02 0.768E+02 0.744E+02 -.390E+02 -.578E+02 -.374E+02 0.704E+01 -.190E+02 -.753E-02 0.877E-02 -.527E-02 0.502E+02 -.569E+02 0.759E+03 -.745E+02 0.660E+02 -.750E+03 0.244E+02 -.911E+01 -.925E+01 0.369E-02 0.463E-02 0.269E-02 -.371E+02 0.319E+02 0.768E+02 0.744E+02 -.390E+02 -.578E+02 -.374E+02 0.704E+01 -.190E+02 -.688E-02 0.641E-02 -.416E-02 0.502E+02 -.569E+02 0.759E+03 -.745E+02 0.660E+02 -.750E+03 0.244E+02 -.911E+01 -.925E+01 -.964E-03 -.111E-01 0.344E-02 0.537E+02 -.288E+02 0.177E+03 -.748E+02 0.408E+02 -.148E+03 0.210E+02 -.120E+02 -.294E+02 -.636E-04 -.500E-02 -.379E-02 -.585E+02 -.816E+01 0.511E+03 0.439E+02 -.614E+01 -.486E+03 0.146E+02 0.143E+02 -.255E+02 0.564E-02 0.168E-03 -.309E-02 0.537E+02 -.288E+02 0.177E+03 -.748E+02 0.408E+02 -.148E+03 0.210E+02 -.120E+02 -.294E+02 -.250E-03 -.338E-02 0.188E-02 -.585E+02 -.816E+01 0.511E+03 0.439E+02 -.614E+01 -.486E+03 0.146E+02 0.143E+02 -.255E+02 0.114E-02 0.584E-03 -.987E-02 0.788E+01 0.435E+00 -.747E+03 -.253E+02 0.547E+00 0.774E+03 0.174E+02 -.100E+01 -.271E+02 0.455E-02 -.144E-02 -.270E-02 0.190E+02 0.537E+01 -.108E+04 -.369E+02 0.132E+02 0.111E+04 0.179E+02 -.186E+02 -.273E+02 0.429E-03 -.457E-02 -.369E-02 0.788E+01 0.435E+00 -.747E+03 -.253E+02 0.547E+00 0.774E+03 0.174E+02 -.100E+01 -.271E+02 0.455E-02 -.128E-02 -.280E-02 0.190E+02 0.537E+01 -.108E+04 -.369E+02 0.132E+02 0.111E+04 0.179E+02 -.186E+02 -.273E+02 0.434E-03 -.453E-02 -.361E-02 0.236E+01 0.121E+01 -.799E+03 0.125E+02 0.133E+01 0.826E+03 -.149E+02 -.252E+01 -.270E+02 0.428E-02 0.443E-02 -.192E-02 -.321E+02 0.183E+02 -.107E+04 0.671E+02 -.102E+02 0.108E+04 -.350E+02 -.818E+01 -.157E+02 -.354E-02 0.601E-02 -.236E-02 0.236E+01 0.121E+01 -.799E+03 0.125E+02 0.133E+01 0.826E+03 -.149E+02 -.252E+01 -.270E+02 0.429E-02 0.428E-02 -.183E-02 -.321E+02 0.183E+02 -.107E+04 0.671E+02 -.102E+02 0.108E+04 -.350E+02 -.818E+01 -.157E+02 -.354E-02 0.597E-02 -.243E-02 -.252E+02 -.435E+02 -.109E+04 0.465E+02 0.544E+02 0.106E+04 -.213E+02 -.109E+02 0.349E+02 -.835E-03 0.165E-02 -.907E-02 0.444E+01 -.892E+01 -.415E+03 -.332E+01 0.201E+02 0.441E+03 -.111E+01 -.112E+02 -.261E+02 0.261E-02 0.655E-03 -.230E-02 -.252E+02 -.435E+02 -.109E+04 0.465E+02 0.544E+02 0.106E+04 -.213E+02 -.109E+02 0.349E+02 -.834E-03 0.161E-02 -.906E-02 0.444E+01 -.892E+01 -.415E+03 -.332E+01 0.201E+02 0.441E+03 -.111E+01 -.112E+02 -.261E+02 0.264E-02 0.382E-03 -.266E-02 0.134E+02 -.449E+02 -.307E+02 -.155E+02 0.504E+02 0.364E+02 0.221E+01 -.558E+01 -.571E+01 -.531E-04 -.205E-03 -.331E-04 0.205E+01 0.151E+02 0.175E+03 -.284E+00 -.181E+02 -.180E+03 -.178E+01 0.303E+01 0.484E+01 0.131E-02 -.183E-02 -.131E-02 0.134E+02 -.449E+02 -.307E+02 -.155E+02 0.504E+02 0.364E+02 0.221E+01 -.558E+01 -.571E+01 -.264E-04 -.629E-04 -.230E-03 0.206E+01 0.151E+02 0.175E+03 -.284E+00 -.181E+02 -.180E+03 -.178E+01 0.303E+01 0.484E+01 -.108E-02 0.139E-02 0.405E-03 -.462E+02 0.344E+02 -.117E+01 0.520E+02 -.393E+02 0.438E+01 -.576E+01 0.493E+01 -.317E+01 -.592E-04 -.344E-03 -.256E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.517E+01 -.501E+01 0.184E+01 -.179E-04 -.868E-03 -.182E-04 -.462E+02 0.344E+02 -.117E+01 0.520E+02 -.393E+02 0.438E+01 -.576E+01 0.493E+01 -.317E+01 0.220E-04 -.247E-05 -.330E-03 0.392E+02 -.221E+02 0.129E+03 -.444E+02 0.271E+02 -.131E+03 0.517E+01 -.501E+01 0.184E+01 -.710E-03 0.144E-02 -.148E-02 0.517E+02 0.538E+02 0.496E+02 -.574E+02 -.593E+02 -.520E+02 0.572E+01 0.556E+01 0.239E+01 -.433E-03 0.541E-03 -.545E-03 -.363E+02 -.230E+02 0.115E+03 0.426E+02 0.266E+02 -.114E+03 -.625E+01 -.370E+01 -.511E+00 0.904E-03 0.118E-02 -.103E-02 0.517E+02 0.538E+02 0.496E+02 -.574E+02 -.593E+02 -.520E+02 0.572E+01 0.556E+01 0.239E+01 -.352E-03 0.605E-04 -.463E-03 -.363E+02 -.230E+02 0.115E+03 0.426E+02 0.266E+02 -.114E+03 -.625E+01 -.370E+01 -.511E+00 -.393E-03 -.947E-03 0.344E-03 0.323E+02 -.587E+02 0.253E+02 -.357E+02 0.659E+02 -.262E+02 0.340E+01 -.725E+01 0.948E+00 -.310E-03 0.882E-04 -.671E-03 -.101E+02 0.246E+02 0.191E+03 0.108E+02 -.302E+02 -.195E+03 -.723E+00 0.570E+01 0.457E+01 0.623E-03 0.202E-02 0.899E-04 0.323E+02 -.587E+02 0.253E+02 -.357E+02 0.659E+02 -.262E+02 0.340E+01 -.725E+01 0.948E+00 -.238E-03 -.182E-03 -.237E-03 -.101E+02 0.246E+02 0.191E+03 0.108E+02 -.302E+02 -.195E+03 -.723E+00 0.570E+01 0.457E+01 -.669E-03 -.235E-02 -.272E-03 -.680E+02 -.143E+02 0.687E+02 0.755E+02 0.149E+02 -.713E+02 -.748E+01 -.680E+00 0.258E+01 -.559E-03 -.351E-03 -.915E-03 -.175E+01 -.254E+01 0.160E+03 -.133E+01 0.302E+01 -.165E+03 0.306E+01 -.492E+00 0.461E+01 0.982E-03 0.443E-04 0.532E-03 -.680E+02 -.143E+02 0.687E+02 0.755E+02 0.149E+02 -.713E+02 -.748E+01 -.680E+00 0.258E+01 -.348E-03 0.932E-04 0.204E-03 -.174E+01 -.254E+01 0.160E+03 -.133E+01 0.302E+01 -.165E+03 0.306E+01 -.492E+00 0.461E+01 -.128E-02 0.856E-04 -.213E-02 0.301E+02 0.289E+02 0.823E+02 -.323E+02 -.330E+02 -.862E+02 0.225E+01 0.405E+01 0.387E+01 0.185E-03 -.680E-04 -.122E-02 -.608E+02 -.366E+02 0.111E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.415E+01 0.142E+01 0.123E-03 0.143E-03 -.303E-03 0.301E+02 0.289E+02 0.823E+02 -.323E+02 -.330E+02 -.862E+02 0.225E+01 0.405E+01 0.387E+01 -.124E-04 -.185E-03 0.391E-03 -.608E+02 -.366E+02 0.111E+03 0.677E+02 0.408E+02 -.112E+03 -.680E+01 -.415E+01 0.142E+01 0.205E-05 -.286E-03 -.107E-02 0.428E+01 -.175E+02 -.436E+02 -.556E+01 0.215E+02 0.382E+02 0.127E+01 -.404E+01 0.534E+01 0.501E-04 -.123E-03 -.356E-03 0.155E+02 0.658E+02 -.153E+03 -.160E+02 -.733E+02 0.152E+03 0.571E+00 0.744E+01 0.199E+01 0.185E-03 0.146E-03 -.639E-03 0.428E+01 -.175E+02 -.436E+02 -.556E+01 0.215E+02 0.382E+02 0.127E+01 -.404E+01 0.534E+01 0.526E-04 -.940E-04 -.398E-03 0.155E+02 0.658E+02 -.153E+03 -.160E+02 -.733E+02 0.152E+03 0.571E+00 0.744E+01 0.199E+01 0.186E-03 0.145E-03 -.621E-03 -.494E+02 0.137E+02 -.994E+02 0.555E+02 -.175E+02 0.978E+02 -.614E+01 0.383E+01 0.155E+01 -.124E-03 0.670E-04 -.374E-03 -.483E+02 -.165E+02 -.142E+03 0.542E+02 0.187E+02 0.139E+03 -.588E+01 -.219E+01 0.353E+01 -.226E-03 -.296E-03 -.587E-03 -.494E+02 0.137E+02 -.994E+02 0.555E+02 -.175E+02 0.978E+02 -.614E+01 0.383E+01 0.155E+01 -.121E-03 0.103E-03 -.385E-03 -.483E+02 -.165E+02 -.142E+03 0.542E+02 0.187E+02 0.139E+03 -.588E+01 -.219E+01 0.353E+01 -.225E-03 -.284E-03 -.571E-03 0.421E+02 0.182E+02 -.109E+03 -.478E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 0.942E-04 0.160E-03 -.319E-03 0.723E+02 -.302E+02 -.192E+03 -.798E+02 0.335E+02 0.193E+03 0.758E+01 -.329E+01 -.904E+00 0.347E-03 0.792E-04 -.748E-03 0.421E+02 0.182E+02 -.109E+03 -.478E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 0.956E-04 0.127E-03 -.311E-03 0.723E+02 -.302E+02 -.192E+03 -.798E+02 0.335E+02 0.193E+03 0.758E+01 -.329E+01 -.904E+00 0.347E-03 0.727E-04 -.757E-03 -.338E+01 -.159E+02 -.500E+02 0.442E+01 0.199E+02 0.446E+02 -.105E+01 -.397E+01 0.533E+01 0.128E-03 -.969E-05 0.156E-03 0.931E+00 0.530E+02 -.135E+03 -.214E+01 -.593E+02 0.131E+03 0.121E+01 0.626E+01 0.361E+01 -.113E-03 -.273E-04 -.779E-03 -.338E+01 -.159E+02 -.500E+02 0.442E+01 0.199E+02 0.446E+02 -.105E+01 -.397E+01 0.533E+01 0.132E-03 -.401E-04 0.198E-03 0.931E+00 0.530E+02 -.135E+03 -.214E+01 -.593E+02 0.131E+03 0.121E+01 0.626E+01 0.361E+01 -.112E-03 -.249E-04 -.796E-03 0.672E+02 -.428E+02 -.217E+03 -.739E+02 0.469E+02 0.220E+03 0.671E+01 -.412E+01 -.299E+01 -.105E-03 0.100E-03 -.931E-03 0.376E+02 0.488E+01 -.496E+01 -.441E+02 -.593E+01 0.754E+00 0.658E+01 0.102E+01 0.421E+01 0.132E-03 -.400E-05 -.178E-03 0.672E+02 -.428E+02 -.217E+03 -.739E+02 0.469E+02 0.220E+03 0.671E+01 -.412E+01 -.299E+01 -.104E-03 0.970E-04 -.929E-03 0.376E+02 0.488E+01 -.496E+01 -.441E+02 -.593E+01 0.754E+00 0.658E+01 0.102E+01 0.421E+01 0.145E-03 -.611E-04 -.260E-03 -.269E+02 0.522E+02 -.242E+03 0.295E+02 -.579E+02 0.247E+03 -.265E+01 0.572E+01 -.557E+01 0.195E-03 -.107E-03 -.717E-03 -.321E+02 0.209E+02 -.767E+01 0.384E+02 -.235E+02 0.376E+01 -.625E+01 0.256E+01 0.390E+01 -.308E-04 0.782E-04 -.176E-03 -.269E+02 0.522E+02 -.242E+03 0.295E+02 -.579E+02 0.247E+03 -.265E+01 0.572E+01 -.557E+01 0.195E-03 -.103E-03 -.716E-03 -.321E+02 0.209E+02 -.767E+01 0.384E+02 -.235E+02 0.376E+01 -.625E+01 0.256E+01 0.390E+01 -.321E-04 0.125E-03 -.777E-04 ----------------------------------------------------------------------------------------------- 0.214E+02 0.490E+02 0.120E+03 -.909E-12 0.426E-13 0.645E-11 -.214E+02 -.490E+02 -.120E+03 0.312E-02 -.102E-01 -.916E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19494 -0.10056 15.12643 0.051636 -0.011189 -0.017761 3.41030 4.84973 15.12643 0.051636 -0.011189 -0.017761 6.96128 9.12138 21.19366 -0.008571 -0.016463 -0.022352 3.35605 4.17109 21.19366 -0.008571 -0.016463 -0.022352 3.19582 8.17763 18.94405 -0.011463 -0.040644 0.016632 3.82061 1.56803 12.61784 0.040495 -0.004157 -0.029574 6.80105 3.22733 18.94405 -0.011463 -0.040644 0.016632 0.21537 6.51833 12.61784 0.040495 -0.004157 -0.029574 0.84089 2.43589 18.73595 0.024240 -0.004021 -0.008081 6.34452 7.48394 12.33758 -0.038388 -0.016063 0.026201 4.44613 7.38619 18.73595 0.024240 -0.004021 -0.008081 2.73929 2.53365 12.33758 -0.038388 -0.016063 0.026201 3.28793 8.79472 20.37372 -0.006479 -0.019519 -0.005374 3.87954 0.43568 11.72678 -0.037747 0.010844 0.030318 6.89316 3.84443 20.37372 -0.006479 -0.019519 -0.005374 0.27431 5.38597 11.72678 -0.037747 0.010844 0.030318 3.05741 9.26065 17.99866 0.004557 0.008374 -0.006836 3.59198 1.01744 14.08067 -0.026597 -0.007302 -0.048036 6.66264 4.31035 17.99866 0.004557 0.008374 -0.006836 -0.01325 5.96773 14.08067 -0.026597 -0.007302 -0.048036 2.04604 7.23929 18.95317 0.003320 0.021897 -0.012420 5.13703 2.31129 12.69340 0.051457 0.033999 0.024533 5.65128 2.28899 18.95317 0.003320 0.021897 -0.012420 1.53180 7.26159 12.69340 0.051457 0.033999 0.024533 1.21392 0.70507 16.46996 -0.035067 -0.017466 -0.028004 5.39231 8.85813 14.25731 0.005461 -0.031476 -0.008084 4.81915 5.65536 16.46996 -0.035067 -0.017466 -0.028004 1.78708 3.90784 14.25731 0.005461 -0.031476 -0.008084 1.94788 5.12249 16.72597 -0.013301 -0.011311 0.000256 4.86238 4.68211 13.79779 0.001477 0.007100 0.010900 5.55311 0.17219 16.72597 -0.013301 -0.011311 0.000256 1.25714 9.63240 13.79779 0.001477 0.007100 0.010900 0.52334 7.77533 15.86202 -0.044178 -0.016485 0.007244 6.63729 1.92832 14.68949 0.016371 0.001865 -0.017978 4.12857 2.82504 15.86202 -0.044178 -0.016485 0.007244 3.03205 6.87862 14.68949 0.016371 0.001865 -0.017978 1.24224 0.63960 20.59466 -0.021323 -0.039135 -0.002749 1.30863 7.91044 21.93247 0.033254 -0.007719 0.001509 4.84747 5.58990 20.59466 -0.021323 -0.039135 -0.002749 4.91387 2.96014 21.93247 0.033254 -0.007719 0.001509 1.75689 5.42936 20.77872 -0.006919 0.003240 0.010375 1.96656 2.80649 22.07804 0.002179 -0.007039 0.015940 5.36212 0.47906 20.77872 -0.006919 0.003240 0.010375 5.57180 7.75678 22.07804 0.002179 -0.007039 0.015940 3.46447 5.07948 23.13593 -0.013159 0.000323 0.017334 3.26234 3.25260 19.42630 0.017761 0.017811 -0.031213 7.06971 0.12919 23.13593 -0.013159 0.000323 0.017334 6.86757 8.20289 19.42630 0.017761 0.017811 -0.031213 0.96532 1.34787 17.15952 0.000032 -0.006679 -0.011646 5.70590 8.33748 13.41701 -0.001155 0.018140 0.020009 4.57056 6.29817 17.15952 0.000032 -0.006679 -0.011646 2.10066 3.38718 13.41701 -0.001155 0.018140 0.020009 1.89442 0.12780 16.87019 -0.021034 0.036324 0.010457 4.70385 9.53519 13.99823 0.013457 -0.013289 -0.014006 5.49966 5.07809 16.87019 -0.021034 0.036324 0.010457 1.09861 4.58490 13.99823 0.013457 -0.013289 -0.014006 1.26425 4.48540 16.44197 -0.005897 0.039870 0.001472 5.72845 5.17881 13.86217 -0.029205 -0.017165 0.005066 4.86948 9.43570 16.44197 -0.005897 0.039870 0.001472 2.12322 0.22852 13.86217 -0.029205 -0.017165 0.005066 1.51532 5.99818 16.60047 -0.002856 -0.003421 0.016793 4.97625 3.89805 13.18602 0.005791 0.019509 0.002149 5.12056 1.04788 16.60047 -0.002856 -0.003421 0.016793 1.37101 8.84834 13.18602 0.005791 0.019509 0.002149 1.45217 7.85544 15.53726 -0.002442 -0.019325 -0.025586 6.06077 2.03434 13.82189 -0.027664 -0.016821 -0.006859 5.05740 2.90515 15.53726 -0.002442 -0.019325 -0.025586 2.45553 6.98464 13.82189 -0.027664 -0.016821 -0.006859 0.16492 7.07967 15.17908 0.039844 0.028014 0.021205 0.25033 2.43251 14.50705 0.042901 -0.002677 0.008818 3.77016 2.12937 15.17908 0.039844 0.028014 0.021205 3.85557 7.38280 14.50705 0.042901 -0.002677 0.008818 1.06128 1.23932 19.79553 -0.019274 -0.028273 0.005980 1.24262 6.95728 21.66432 -0.002686 0.036266 -0.006102 4.66651 6.18961 19.79553 -0.019274 -0.028273 0.005980 4.84785 2.00698 21.66432 -0.002686 0.036266 -0.006102 2.06882 0.12235 20.37399 -0.013409 -0.022275 0.021758 2.12693 8.20404 21.42798 -0.015391 0.001827 0.009607 5.67406 5.07265 20.37399 -0.013409 -0.022275 0.021758 5.73217 3.25375 21.42798 -0.015391 0.001827 0.009607 0.95635 4.85903 20.55277 -0.024862 -0.003684 0.001325 1.07407 3.18486 22.17689 0.024548 0.023995 -0.059820 4.56158 -0.09126 20.55277 -0.024862 -0.003684 0.001325 4.67930 8.13515 22.17689 0.024548 0.023995 -0.059820 1.90808 6.03135 19.97226 0.009040 0.018267 0.010395 1.78365 1.95805 21.57565 0.016819 0.007864 0.011803 5.51331 1.08106 19.97226 0.009040 0.018267 0.010395 5.38889 6.90835 21.57565 0.016819 0.007864 0.011803 2.68693 5.53505 23.50159 0.005684 0.018675 0.002807 2.44119 3.11794 18.89414 0.023707 -0.004010 0.036704 6.29217 0.58476 23.50159 0.005684 0.018675 0.002807 6.04642 8.06823 18.89414 0.023707 -0.004010 0.036704 0.14164 -0.52676 23.79827 -0.000376 0.005167 -0.010558 0.44569 7.87499 18.92567 -0.004590 0.028237 0.025448 3.74688 4.42354 23.79827 -0.000376 0.005167 -0.010558 4.05092 2.92470 18.92567 -0.004590 0.028237 0.025448 ----------------------------------------------------------------------------------- total drift: 0.002699 -0.002597 0.004300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6357083077 eV energy without entropy= -504.6282373305 energy(sigma->0) = -504.63197282 d Force = 0.2123011E-02[ 0.180E-02, 0.244E-02] d Energy = 0.2139519E-02-0.165E-04 d Force = 0.2454684E+01[ 0.247E+01, 0.244E+01] d Ewald = 0.2454689E+01-0.556E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002140 1 .order -0.002123 -0.002442 -0.001804 (g-gl).g = 0.917E-02 g.g = 0.111E-01 gl.gl = 0.137E-01 g(Force) = 0.111E-01 g(Stress)= 0.000E+00 ortho = 0.153E-02 gamma = 0.66977 trial = 0.20179 opt step = 0.77261 (harmonic = 0.77261) maximal distance =0.01386965 next E = -504.638244 (d E = -0.00467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1638524E-01 (-0.9086532E+00) number of electron 320.0000025 magnetization augmentation part 24.2862031 magnetization free energy = -0.499337500379E+03 energy without entropy= -0.499331626768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1727554E-01 (-0.1835584E-01) number of electron 320.0000026 magnetization augmentation part 24.2811423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 1.0106 free energy = -0.499354775922E+03 energy without entropy= -0.499346265097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6478107E-03 (-0.3660512E-03) number of electron 320.0000026 magnetization augmentation part 24.2921176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 0.9735 1.2245 free energy = -0.499354128111E+03 energy without entropy= -0.499349990923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2796093E-03 (-0.2313041E-03) number of electron 320.0000026 magnetization augmentation part 24.2721969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 1.9715 1.0123 0.3727 free energy = -0.499354407720E+03 energy without entropy= -0.499342598325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6314819E-03 (-0.1280355E-03) number of electron 320.0000026 magnetization augmentation part 24.2890665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.3367 1.0750 1.0750 0.3290 free energy = -0.499353776239E+03 energy without entropy= -0.499348548684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6936550E-04 (-0.2960146E-04) number of electron 320.0000026 magnetization augmentation part 24.2851136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 2.4060 1.1506 1.1506 0.8022 0.3276 free energy = -0.499353706873E+03 energy without entropy= -0.499346773115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2465298E-05 (-0.4722665E-05) number of electron 320.0000026 magnetization augmentation part 24.2851136 magnetization free energy = -0.499353709338E+03 energy without entropy= -0.499346756320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5611 2 -41.5611 3 -44.6283 4 -44.6283 5 -99.9504 6 -95.9589 7 -99.9504 8 -95.9588 9 -79.7249 10 -75.6217 11 -79.7249 12 -75.6218 13 -79.9891 14 -75.2471 15 -79.9891 16 -75.2470 17 -79.2741 18 -76.1243 19 -79.2741 20 -76.1242 21 -79.6386 22 -75.8719 23 -79.6386 24 -75.8718 25 -78.3974 26 -77.0224 27 -78.3974 28 -77.0224 29 -78.5132 30 -76.5568 31 -78.5132 32 -76.5568 33 -77.5020 34 -77.2751 35 -77.5020 36 -77.2751 37 -80.6811 38 -80.6881 39 -80.6811 40 -80.6881 41 -80.5887 42 -80.8082 43 -80.5887 44 -80.8082 45 -81.7466 46 -79.8842 47 -81.7466 48 -79.8842 49 -42.3403 50 -39.4227 51 -42.3403 52 -39.4227 53 -42.1593 54 -40.2975 55 -42.1593 56 -40.2975 57 -42.3519 58 -39.8234 59 -42.3519 60 -39.8234 61 -42.0452 62 -39.6655 63 -42.0452 64 -39.6654 65 -41.2753 66 -39.5764 67 -41.2753 68 -39.5764 69 -40.0348 70 -41.0181 71 -40.0348 72 -41.0181 73 -43.5247 74 -44.1973 75 -43.5247 76 -44.1973 77 -43.9635 78 -43.9289 79 -43.9635 80 -43.9289 81 -43.6953 82 -44.8394 83 -43.6953 84 -44.8394 85 -43.4422 86 -43.8972 87 -43.4422 88 -43.8972 89 -45.6509 90 -43.2491 91 -45.6509 92 -43.2491 93 -45.4956 94 -43.1918 95 -45.4956 96 -43.1918 E-fermi : -1.7774 XC(G=0): -4.2942 alpha+bet : -3.1374 Fermi energy: -1.7773913222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3990 2.00000 2 -28.3810 2.00000 3 -26.4457 2.00000 4 -26.4378 2.00000 5 -25.6826 2.00000 6 -25.6181 2.00000 7 -25.4845 2.00000 8 -25.4389 2.00000 9 -25.3403 2.00000 10 -25.1472 2.00000 11 -25.0242 2.00000 12 -25.0123 2.00000 13 -24.5637 2.00000 14 -24.5611 2.00000 15 -24.3669 2.00000 16 -24.3456 2.00000 17 -24.2366 2.00000 18 -24.2202 2.00000 19 -24.2141 2.00000 20 -24.2041 2.00000 21 -24.0437 2.00000 22 -23.9351 2.00000 23 -23.2711 2.00000 24 -23.2513 2.00000 25 -23.1281 2.00000 26 -23.1230 2.00000 27 -22.1363 2.00000 28 -22.1347 2.00000 29 -21.7744 2.00000 30 -21.7704 2.00000 31 -21.5435 2.00000 32 -21.4583 2.00000 33 -21.2204 2.00000 34 -21.1229 2.00000 35 -20.3066 2.00000 36 -20.2563 2.00000 37 -20.2010 2.00000 38 -20.1718 2.00000 39 -20.0572 2.00000 40 -19.9770 2.00000 41 -14.7283 2.00000 42 -14.3205 2.00000 43 -14.2871 2.00000 44 -14.2816 2.00000 45 -13.7593 2.00000 46 -13.6294 2.00000 47 -13.3105 2.00000 48 -13.2412 2.00000 49 -13.0960 2.00000 50 -12.9378 2.00000 51 -12.8807 2.00000 52 -12.7466 2.00000 53 -12.6828 2.00000 54 -12.5829 2.00000 55 -11.9867 2.00000 56 -11.7884 2.00000 57 -11.6129 2.00000 58 -11.4979 2.00000 59 -11.4971 2.00000 60 -11.3622 2.00000 61 -11.2990 2.00000 62 -11.0991 2.00000 63 -11.0024 2.00000 64 -10.9487 2.00000 65 -10.8062 2.00000 66 -10.7868 2.00000 67 -10.6533 2.00000 68 -10.5996 2.00000 69 -10.4827 2.00000 70 -10.4484 2.00000 71 -10.3262 2.00000 72 -10.1614 2.00000 73 -10.0489 2.00000 74 -9.9972 2.00000 75 -9.9770 2.00000 76 -9.9597 2.00000 77 -9.9034 2.00000 78 -9.7400 2.00000 79 -9.6858 2.00000 80 -9.6778 2.00000 81 -9.6583 2.00000 82 -9.5373 2.00000 83 -9.5181 2.00000 84 -9.3910 2.00000 85 -9.1259 2.00000 86 -8.7855 2.00000 87 -8.6668 2.00000 88 -8.5991 2.00000 89 -8.5283 2.00000 90 -8.4164 2.00000 91 -8.3921 2.00000 92 -8.3357 2.00000 93 -8.3328 2.00000 94 -8.2739 2.00000 95 -8.1228 2.00000 96 -8.1176 2.00000 97 -8.0506 2.00000 98 -8.0129 2.00000 99 -7.9437 2.00000 100 -7.8798 2.00000 101 -7.8635 2.00000 102 -7.8176 2.00000 103 -7.7954 2.00000 104 -7.7400 2.00000 105 -7.7376 2.00000 106 -7.7277 2.00000 107 -7.7131 2.00000 108 -7.6223 2.00000 109 -7.6204 2.00000 110 -7.5639 2.00000 111 -7.5415 2.00000 112 -7.4274 2.00000 113 -7.4110 2.00000 114 -7.2323 2.00000 115 -7.0578 2.00000 116 -6.8916 2.00000 117 -6.7890 2.00000 118 -6.7375 2.00000 119 -6.7000 2.00000 120 -6.6805 2.00000 121 -6.6534 2.00000 122 -6.6514 2.00000 123 -6.4574 2.00000 124 -6.4145 2.00000 125 -6.2450 2.00000 126 -6.1830 2.00000 127 -6.0781 2.00000 128 -6.0533 2.00000 129 -6.0142 2.00000 130 -5.9681 2.00000 131 -5.9263 2.00000 132 -5.8675 2.00000 133 -5.3505 2.00000 134 -5.2809 2.00000 135 -5.2705 2.00000 136 -5.1961 2.00000 137 -4.9963 2.00000 138 -4.9419 2.00000 139 -4.8174 2.00000 140 -4.6939 2.00000 141 -4.4818 2.00000 142 -4.4249 2.00000 143 -4.3613 2.00000 144 -4.2407 2.00000 145 -4.1994 2.00000 146 -4.1045 2.00000 147 -3.8747 2.00000 148 -3.8498 2.00000 149 -3.7312 2.00000 150 -3.7277 2.00000 151 -3.6241 2.00000 152 -3.6152 2.00000 153 -3.4641 2.00000 154 -3.3663 2.00000 155 -2.4064 2.00000 156 -2.3430 2.00000 157 -2.1845 2.00000 158 -2.0838 2.00000 159 -1.8694 1.99073 160 -1.8404 1.92513 161 -1.7398 0.28815 162 -0.5415 0.00000 163 -0.0574 0.00000 164 0.0820 0.00000 165 0.6521 0.00000 166 1.0535 0.00000 167 1.4733 0.00000 168 1.6564 0.00000 169 1.8007 0.00000 170 1.8829 0.00000 171 2.0020 0.00000 172 2.1592 0.00000 173 2.4568 0.00000 174 2.4624 0.00000 175 2.6937 0.00000 176 2.7159 0.00000 177 2.8218 0.00000 178 2.9071 0.00000 179 2.9111 0.00000 180 3.0362 0.00000 181 3.0381 0.00000 182 3.1331 0.00000 183 3.1976 0.00000 184 3.2048 0.00000 185 3.3059 0.00000 186 3.4527 0.00000 187 3.5207 0.00000 188 3.6399 0.00000 189 3.6916 0.00000 190 3.7777 0.00000 191 3.8565 0.00000 192 3.9712 0.00000 193 4.0119 0.00000 194 4.1503 0.00000 195 4.1582 0.00000 196 4.2288 0.00000 197 4.3262 0.00000 198 4.3332 0.00000 199 4.4773 0.00000 200 4.5233 0.00000 201 4.6948 0.00000 202 4.7008 0.00000 203 4.9209 0.00000 204 4.9512 0.00000 205 5.0522 0.00000 206 5.1508 0.00000 207 5.1697 0.00000 208 5.2378 0.00000 209 5.2487 0.00000 210 5.3537 0.00000 211 5.3660 0.00000 212 5.4454 0.00000 213 5.4971 0.00000 214 5.5833 0.00000 215 5.6479 0.00000 216 5.6683 0.00000 217 5.7190 0.00000 218 5.7336 0.00000 219 5.7733 0.00000 220 5.8794 0.00000 221 5.9345 0.00000 222 5.9379 0.00000 223 5.9914 0.00000 224 6.0379 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3922 2.00000 2 -28.3831 2.00000 3 -26.4435 2.00000 4 -26.4396 2.00000 5 -25.6684 2.00000 6 -25.6362 2.00000 7 -25.4767 2.00000 8 -25.4533 2.00000 9 -25.2939 2.00000 10 -25.1950 2.00000 11 -25.0338 2.00000 12 -25.0272 2.00000 13 -24.6212 2.00000 14 -24.6086 2.00000 15 -24.3609 2.00000 16 -24.3502 2.00000 17 -24.2860 2.00000 18 -24.2735 2.00000 19 -24.1106 2.00000 20 -24.0830 2.00000 21 -24.0068 2.00000 22 -23.9331 2.00000 23 -23.2691 2.00000 24 -23.2593 2.00000 25 -23.1254 2.00000 26 -23.1226 2.00000 27 -22.1331 2.00000 28 -22.1320 2.00000 29 -21.7992 2.00000 30 -21.7991 2.00000 31 -21.5017 2.00000 32 -21.4579 2.00000 33 -21.1901 2.00000 34 -21.1445 2.00000 35 -20.2866 2.00000 36 -20.2589 2.00000 37 -20.2116 2.00000 38 -20.1990 2.00000 39 -20.0285 2.00000 40 -19.9891 2.00000 41 -14.7135 2.00000 42 -14.5310 2.00000 43 -14.3006 2.00000 44 -14.2918 2.00000 45 -13.7584 2.00000 46 -13.6781 2.00000 47 -13.2777 2.00000 48 -13.2158 2.00000 49 -13.0588 2.00000 50 -13.0185 2.00000 51 -12.9682 2.00000 52 -12.8677 2.00000 53 -12.6273 2.00000 54 -12.4575 2.00000 55 -11.9155 2.00000 56 -11.8573 2.00000 57 -11.5203 2.00000 58 -11.4742 2.00000 59 -11.3261 2.00000 60 -11.2496 2.00000 61 -11.2044 2.00000 62 -11.0971 2.00000 63 -10.9592 2.00000 64 -10.9411 2.00000 65 -10.7792 2.00000 66 -10.6981 2.00000 67 -10.6900 2.00000 68 -10.6673 2.00000 69 -10.5288 2.00000 70 -10.5038 2.00000 71 -10.2376 2.00000 72 -10.1309 2.00000 73 -10.0915 2.00000 74 -9.9906 2.00000 75 -9.9309 2.00000 76 -9.9201 2.00000 77 -9.8889 2.00000 78 -9.8865 2.00000 79 -9.7217 2.00000 80 -9.6875 2.00000 81 -9.6245 2.00000 82 -9.5347 2.00000 83 -9.4664 2.00000 84 -9.3641 2.00000 85 -9.0750 2.00000 86 -8.8133 2.00000 87 -8.7446 2.00000 88 -8.6195 2.00000 89 -8.5249 2.00000 90 -8.4410 2.00000 91 -8.3957 2.00000 92 -8.3945 2.00000 93 -8.2533 2.00000 94 -8.2341 2.00000 95 -8.0839 2.00000 96 -8.0721 2.00000 97 -8.0350 2.00000 98 -8.0322 2.00000 99 -8.0079 2.00000 100 -7.9932 2.00000 101 -7.9213 2.00000 102 -7.9163 2.00000 103 -7.8272 2.00000 104 -7.7927 2.00000 105 -7.7111 2.00000 106 -7.6768 2.00000 107 -7.6573 2.00000 108 -7.6257 2.00000 109 -7.5704 2.00000 110 -7.5466 2.00000 111 -7.5210 2.00000 112 -7.4837 2.00000 113 -7.3872 2.00000 114 -7.3619 2.00000 115 -6.9809 2.00000 116 -6.9488 2.00000 117 -6.7745 2.00000 118 -6.7543 2.00000 119 -6.7090 2.00000 120 -6.6997 2.00000 121 -6.6419 2.00000 122 -6.6033 2.00000 123 -6.3545 2.00000 124 -6.3447 2.00000 125 -6.2356 2.00000 126 -6.2210 2.00000 127 -6.1935 2.00000 128 -6.0827 2.00000 129 -6.0228 2.00000 130 -6.0107 2.00000 131 -5.9716 2.00000 132 -5.9598 2.00000 133 -5.3715 2.00000 134 -5.3224 2.00000 135 -5.2529 2.00000 136 -5.1978 2.00000 137 -4.9733 2.00000 138 -4.9417 2.00000 139 -4.8078 2.00000 140 -4.7463 2.00000 141 -4.4630 2.00000 142 -4.4472 2.00000 143 -4.3029 2.00000 144 -4.2536 2.00000 145 -4.2028 2.00000 146 -4.1731 2.00000 147 -3.8775 2.00000 148 -3.8741 2.00000 149 -3.7162 2.00000 150 -3.7004 2.00000 151 -3.6353 2.00000 152 -3.6317 2.00000 153 -3.4298 2.00000 154 -3.3803 2.00000 155 -2.3794 2.00000 156 -2.3491 2.00000 157 -2.1558 2.00000 158 -2.1062 2.00000 159 -1.8689 1.99033 160 -1.8548 1.97137 161 -1.3911 0.00000 162 -0.6500 0.00000 163 0.0849 0.00000 164 0.2285 0.00000 165 0.5005 0.00000 166 0.9597 0.00000 167 1.2526 0.00000 168 1.5215 0.00000 169 1.6558 0.00000 170 1.8191 0.00000 171 2.1299 0.00000 172 2.2990 0.00000 173 2.4103 0.00000 174 2.4790 0.00000 175 2.6211 0.00000 176 2.7085 0.00000 177 2.7679 0.00000 178 2.8842 0.00000 179 3.0828 0.00000 180 3.1241 0.00000 181 3.2052 0.00000 182 3.2264 0.00000 183 3.3097 0.00000 184 3.3286 0.00000 185 3.3361 0.00000 186 3.4223 0.00000 187 3.4355 0.00000 188 3.6478 0.00000 189 3.7462 0.00000 190 3.7977 0.00000 191 3.8552 0.00000 192 3.9800 0.00000 193 4.0667 0.00000 194 4.1281 0.00000 195 4.1327 0.00000 196 4.3766 0.00000 197 4.4477 0.00000 198 4.5100 0.00000 199 4.5460 0.00000 200 4.6638 0.00000 201 4.7134 0.00000 202 4.7333 0.00000 203 4.8273 0.00000 204 4.8825 0.00000 205 4.8972 0.00000 206 5.0067 0.00000 207 5.0603 0.00000 208 5.1597 0.00000 209 5.1753 0.00000 210 5.3425 0.00000 211 5.3911 0.00000 212 5.4339 0.00000 213 5.4692 0.00000 214 5.5195 0.00000 215 5.5854 0.00000 216 5.5932 0.00000 217 5.6565 0.00000 218 5.7967 0.00000 219 5.8053 0.00000 220 5.8826 0.00000 221 5.9266 0.00000 222 5.9444 0.00000 223 5.9965 0.00000 224 6.0447 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3900 2.00000 2 -28.3900 2.00000 3 -26.4417 2.00000 4 -26.4417 2.00000 5 -25.6448 2.00000 6 -25.6448 2.00000 7 -25.4999 2.00000 8 -25.4999 2.00000 9 -25.1836 2.00000 10 -25.1836 2.00000 11 -25.0499 2.00000 12 -25.0499 2.00000 13 -24.5619 2.00000 14 -24.5619 2.00000 15 -24.3564 2.00000 16 -24.3563 2.00000 17 -24.2269 2.00000 18 -24.2269 2.00000 19 -24.2117 2.00000 20 -24.2117 2.00000 21 -23.9841 2.00000 22 -23.9841 2.00000 23 -23.2613 2.00000 24 -23.2613 2.00000 25 -23.1261 2.00000 26 -23.1261 2.00000 27 -22.1356 2.00000 28 -22.1356 2.00000 29 -21.7734 2.00000 30 -21.7734 2.00000 31 -21.4991 2.00000 32 -21.4991 2.00000 33 -21.1756 2.00000 34 -21.1755 2.00000 35 -20.2774 2.00000 36 -20.2773 2.00000 37 -20.1865 2.00000 38 -20.1865 2.00000 39 -20.0177 2.00000 40 -20.0177 2.00000 41 -14.5711 2.00000 42 -14.5711 2.00000 43 -14.2969 2.00000 44 -14.2969 2.00000 45 -13.5094 2.00000 46 -13.5094 2.00000 47 -13.3718 2.00000 48 -13.3718 2.00000 49 -13.0184 2.00000 50 -13.0184 2.00000 51 -12.8339 2.00000 52 -12.8339 2.00000 53 -12.7076 2.00000 54 -12.7076 2.00000 55 -11.7957 2.00000 56 -11.7957 2.00000 57 -11.5593 2.00000 58 -11.5593 2.00000 59 -11.3898 2.00000 60 -11.3898 2.00000 61 -11.2687 2.00000 62 -11.2687 2.00000 63 -10.9325 2.00000 64 -10.9325 2.00000 65 -10.7459 2.00000 66 -10.7459 2.00000 67 -10.6750 2.00000 68 -10.6750 2.00000 69 -10.6103 2.00000 70 -10.6103 2.00000 71 -10.2035 2.00000 72 -10.2035 2.00000 73 -9.9878 2.00000 74 -9.9878 2.00000 75 -9.9378 2.00000 76 -9.9378 2.00000 77 -9.7624 2.00000 78 -9.7624 2.00000 79 -9.6832 2.00000 80 -9.6832 2.00000 81 -9.6516 2.00000 82 -9.6516 2.00000 83 -9.4769 2.00000 84 -9.4769 2.00000 85 -8.9394 2.00000 86 -8.9394 2.00000 87 -8.6128 2.00000 88 -8.6128 2.00000 89 -8.4815 2.00000 90 -8.4815 2.00000 91 -8.3598 2.00000 92 -8.3598 2.00000 93 -8.3388 2.00000 94 -8.3388 2.00000 95 -8.0955 2.00000 96 -8.0955 2.00000 97 -8.0259 2.00000 98 -8.0259 2.00000 99 -7.9380 2.00000 100 -7.9380 2.00000 101 -7.8747 2.00000 102 -7.8747 2.00000 103 -7.7539 2.00000 104 -7.7539 2.00000 105 -7.6959 2.00000 106 -7.6959 2.00000 107 -7.6274 2.00000 108 -7.6274 2.00000 109 -7.5617 2.00000 110 -7.5617 2.00000 111 -7.4868 2.00000 112 -7.4868 2.00000 113 -7.3599 2.00000 114 -7.3599 2.00000 115 -7.0362 2.00000 116 -7.0362 2.00000 117 -6.8073 2.00000 118 -6.8073 2.00000 119 -6.7249 2.00000 120 -6.7249 2.00000 121 -6.5993 2.00000 122 -6.5992 2.00000 123 -6.3957 2.00000 124 -6.3956 2.00000 125 -6.1510 2.00000 126 -6.1510 2.00000 127 -6.0900 2.00000 128 -6.0900 2.00000 129 -6.0238 2.00000 130 -6.0238 2.00000 131 -5.8981 2.00000 132 -5.8981 2.00000 133 -5.2899 2.00000 134 -5.2899 2.00000 135 -5.2367 2.00000 136 -5.2367 2.00000 137 -4.9759 2.00000 138 -4.9759 2.00000 139 -4.7465 2.00000 140 -4.7465 2.00000 141 -4.4415 2.00000 142 -4.4415 2.00000 143 -4.2871 2.00000 144 -4.2870 2.00000 145 -4.1966 2.00000 146 -4.1966 2.00000 147 -3.8698 2.00000 148 -3.8698 2.00000 149 -3.6985 2.00000 150 -3.6985 2.00000 151 -3.6534 2.00000 152 -3.6534 2.00000 153 -3.4083 2.00000 154 -3.4083 2.00000 155 -2.3675 2.00000 156 -2.3675 2.00000 157 -2.1343 2.00000 158 -2.1342 2.00000 159 -1.8591 1.97922 160 -1.8590 1.97909 161 -1.3340 0.00000 162 -1.3340 0.00000 163 0.3011 0.00000 164 0.3011 0.00000 165 1.1044 0.00000 166 1.1044 0.00000 167 1.2336 0.00000 168 1.2336 0.00000 169 1.7137 0.00000 170 1.7137 0.00000 171 2.0249 0.00000 172 2.0249 0.00000 173 2.4526 0.00000 174 2.4526 0.00000 175 2.6870 0.00000 176 2.6870 0.00000 177 2.9192 0.00000 178 2.9192 0.00000 179 3.0665 0.00000 180 3.0665 0.00000 181 3.1552 0.00000 182 3.1552 0.00000 183 3.2666 0.00000 184 3.2666 0.00000 185 3.3376 0.00000 186 3.3376 0.00000 187 3.5862 0.00000 188 3.5862 0.00000 189 3.6880 0.00000 190 3.6880 0.00000 191 3.9522 0.00000 192 3.9522 0.00000 193 4.2183 0.00000 194 4.2183 0.00000 195 4.3008 0.00000 196 4.3008 0.00000 197 4.4469 0.00000 198 4.4469 0.00000 199 4.5367 0.00000 200 4.5367 0.00000 201 4.7170 0.00000 202 4.7170 0.00000 203 4.8364 0.00000 204 4.8364 0.00000 205 4.9454 0.00000 206 4.9454 0.00000 207 5.0649 0.00000 208 5.0649 0.00000 209 5.1109 0.00000 210 5.1109 0.00000 211 5.3524 0.00000 212 5.3524 0.00000 213 5.4504 0.00000 214 5.4504 0.00000 215 5.5934 0.00000 216 5.5935 0.00000 217 5.7040 0.00000 218 5.7040 0.00000 219 5.7254 0.00000 220 5.7254 0.00000 221 5.8445 0.00000 222 5.8445 0.00000 223 5.9051 0.00000 224 5.9051 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3883 2.00000 2 -28.3870 2.00000 3 -26.4415 2.00000 4 -26.4415 2.00000 5 -25.6492 2.00000 6 -25.6297 2.00000 7 -25.5127 2.00000 8 -25.5065 2.00000 9 -25.1821 2.00000 10 -25.1692 2.00000 11 -25.0949 2.00000 12 -25.0328 2.00000 13 -24.6290 2.00000 14 -24.6168 2.00000 15 -24.3560 2.00000 16 -24.3551 2.00000 17 -24.2816 2.00000 18 -24.2755 2.00000 19 -24.1067 2.00000 20 -24.0878 2.00000 21 -23.9854 2.00000 22 -23.9476 2.00000 23 -23.2673 2.00000 24 -23.2606 2.00000 25 -23.1278 2.00000 26 -23.1209 2.00000 27 -22.1333 2.00000 28 -22.1319 2.00000 29 -21.8060 2.00000 30 -21.7970 2.00000 31 -21.4924 2.00000 32 -21.4546 2.00000 33 -21.1986 2.00000 34 -21.1438 2.00000 35 -20.2878 2.00000 36 -20.2599 2.00000 37 -20.2088 2.00000 38 -20.1994 2.00000 39 -20.0349 2.00000 40 -19.9829 2.00000 41 -14.6477 2.00000 42 -14.6363 2.00000 43 -14.3038 2.00000 44 -14.2902 2.00000 45 -13.6436 2.00000 46 -13.5632 2.00000 47 -13.3448 2.00000 48 -13.3299 2.00000 49 -13.0673 2.00000 50 -13.0647 2.00000 51 -12.9430 2.00000 52 -12.9010 2.00000 53 -12.6476 2.00000 54 -12.4845 2.00000 55 -11.7875 2.00000 56 -11.6660 2.00000 57 -11.5975 2.00000 58 -11.5699 2.00000 59 -11.3684 2.00000 60 -11.2691 2.00000 61 -11.2065 2.00000 62 -11.0597 2.00000 63 -10.9660 2.00000 64 -10.9117 2.00000 65 -10.7809 2.00000 66 -10.7377 2.00000 67 -10.7281 2.00000 68 -10.6712 2.00000 69 -10.5617 2.00000 70 -10.5055 2.00000 71 -10.1696 2.00000 72 -10.1177 2.00000 73 -10.0392 2.00000 74 -10.0125 2.00000 75 -9.9550 2.00000 76 -9.9026 2.00000 77 -9.9024 2.00000 78 -9.8385 2.00000 79 -9.7042 2.00000 80 -9.6513 2.00000 81 -9.6168 2.00000 82 -9.6018 2.00000 83 -9.4402 2.00000 84 -9.4272 2.00000 85 -9.0075 2.00000 86 -8.9817 2.00000 87 -8.7176 2.00000 88 -8.6171 2.00000 89 -8.5071 2.00000 90 -8.4996 2.00000 91 -8.4456 2.00000 92 -8.3603 2.00000 93 -8.2441 2.00000 94 -8.2087 2.00000 95 -8.1355 2.00000 96 -8.0501 2.00000 97 -8.0353 2.00000 98 -8.0232 2.00000 99 -8.0064 2.00000 100 -7.9955 2.00000 101 -7.8984 2.00000 102 -7.8798 2.00000 103 -7.7869 2.00000 104 -7.7502 2.00000 105 -7.7372 2.00000 106 -7.6966 2.00000 107 -7.6389 2.00000 108 -7.5721 2.00000 109 -7.5583 2.00000 110 -7.5281 2.00000 111 -7.4978 2.00000 112 -7.4545 2.00000 113 -7.4052 2.00000 114 -7.3318 2.00000 115 -7.1013 2.00000 116 -6.9884 2.00000 117 -6.8848 2.00000 118 -6.7555 2.00000 119 -6.7136 2.00000 120 -6.6917 2.00000 121 -6.6104 2.00000 122 -6.5548 2.00000 123 -6.4132 2.00000 124 -6.2618 2.00000 125 -6.2304 2.00000 126 -6.2168 2.00000 127 -6.1860 2.00000 128 -6.1325 2.00000 129 -6.0225 2.00000 130 -6.0124 2.00000 131 -5.9699 2.00000 132 -5.9536 2.00000 133 -5.3999 2.00000 134 -5.2887 2.00000 135 -5.2419 2.00000 136 -5.1729 2.00000 137 -4.9585 2.00000 138 -4.9419 2.00000 139 -4.8113 2.00000 140 -4.7794 2.00000 141 -4.4908 2.00000 142 -4.3959 2.00000 143 -4.3281 2.00000 144 -4.2647 2.00000 145 -4.1925 2.00000 146 -4.1639 2.00000 147 -3.8824 2.00000 148 -3.8634 2.00000 149 -3.7468 2.00000 150 -3.6761 2.00000 151 -3.6563 2.00000 152 -3.6346 2.00000 153 -3.4144 2.00000 154 -3.3790 2.00000 155 -2.3969 2.00000 156 -2.3426 2.00000 157 -2.1605 2.00000 158 -2.0945 2.00000 159 -1.8657 1.98747 160 -1.8540 1.96967 161 -1.1016 0.00000 162 -1.0049 0.00000 163 -0.0400 0.00000 164 0.0657 0.00000 165 0.7909 0.00000 166 0.9944 0.00000 167 1.4384 0.00000 168 1.5549 0.00000 169 1.8564 0.00000 170 1.8954 0.00000 171 2.0428 0.00000 172 2.0869 0.00000 173 2.5095 0.00000 174 2.5300 0.00000 175 2.5991 0.00000 176 2.7364 0.00000 177 2.8077 0.00000 178 2.8127 0.00000 179 2.9907 0.00000 180 3.0410 0.00000 181 3.1671 0.00000 182 3.1905 0.00000 183 3.2450 0.00000 184 3.2985 0.00000 185 3.3466 0.00000 186 3.3487 0.00000 187 3.5990 0.00000 188 3.6112 0.00000 189 3.6807 0.00000 190 3.7039 0.00000 191 3.8135 0.00000 192 3.8196 0.00000 193 4.0944 0.00000 194 4.1676 0.00000 195 4.2902 0.00000 196 4.3041 0.00000 197 4.4045 0.00000 198 4.4657 0.00000 199 4.5718 0.00000 200 4.6356 0.00000 201 4.7040 0.00000 202 4.8370 0.00000 203 4.8491 0.00000 204 4.9488 0.00000 205 4.9626 0.00000 206 4.9757 0.00000 207 5.0294 0.00000 208 5.1746 0.00000 209 5.2369 0.00000 210 5.3109 0.00000 211 5.4127 0.00000 212 5.4142 0.00000 213 5.4716 0.00000 214 5.5161 0.00000 215 5.5878 0.00000 216 5.6270 0.00000 217 5.6884 0.00000 218 5.6958 0.00000 219 5.7647 0.00000 220 5.8268 0.00000 221 5.8525 0.00000 222 5.8886 0.00000 223 5.9941 0.00000 224 5.9961 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.683 30.959 -0.003 0.012 -0.006 -0.006 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.006 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.042 0.018 -0.002 0.005 -0.003 0.008 0.017 -0.011 -0.017 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.042 0.001 0.009 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.017 -0.001 -0.005 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.008 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.023 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289244 Edisp (eV): -5.28430 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78873.54158 79137.91414-85693.97018 -346.65333 455.73859 192.38806 Hartree 83647.72150 83938.62371-77995.47942 -149.63738 216.78905 137.00654 E(xc) -1470.19877 -1470.10934 -1473.39545 -0.92687 1.26195 0.37573 Local ************************159328.72748 451.29187 -619.29979 -325.59595 n-local -843.79867 -836.29282 -854.66054 -2.95107 1.64198 0.79668 augment 206.31091 209.88825 219.71092 2.91212 -3.50229 -0.13164 Kinetic 6057.12088 6093.55891 6259.10993 46.06915 -52.22297 -5.08419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71987 -6.66608 -5.83152 0.03857 0.08085 -0.01732 ------------------------------------------------------------------------------------- Total 3.25751 -2.33706 -3.05015 0.14305 0.48737 -0.26210 in kB 2.81189 -2.01735 -2.63289 0.12348 0.42070 -0.22624 external pressure = -0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.320E+01 0.830E+00 0.147E+03 -.252E+01 -.478E+00 -.148E+03 -.656E+00 -.359E+00 0.143E+01 0.260E-03 0.917E-04 -.958E-03 0.320E+01 0.830E+00 0.147E+03 -.252E+01 -.478E+00 -.148E+03 -.656E+00 -.359E+00 0.143E+01 0.232E-03 0.220E-03 -.954E-03 0.546E+00 -.161E+01 -.276E+03 -.869E+00 0.105E+01 0.275E+03 0.323E+00 0.552E+00 0.110E+01 0.149E-03 0.225E-03 -.117E-02 0.546E+00 -.161E+01 -.276E+03 -.869E+00 0.105E+01 0.275E+03 0.323E+00 0.552E+00 0.110E+01 0.149E-03 0.228E-03 -.117E-02 -.807E+01 -.949E+01 -.291E+03 0.659E+01 0.110E+02 0.285E+03 0.161E+01 -.146E+01 0.546E+01 -.244E-02 -.140E-02 0.268E-02 0.654E+01 0.296E+01 0.992E+03 -.792E+01 -.565E+01 -.999E+03 0.145E+01 0.282E+01 0.626E+01 -.235E-02 -.121E-04 -.323E-02 -.807E+01 -.949E+01 -.291E+03 0.659E+01 0.110E+02 0.285E+03 0.161E+01 -.146E+01 0.546E+01 -.244E-02 -.138E-02 0.270E-02 0.654E+01 0.296E+01 0.992E+03 -.792E+01 -.565E+01 -.999E+03 0.145E+01 0.282E+01 0.626E+01 -.227E-02 0.276E-04 -.412E-02 -.184E+03 0.105E+03 -.184E+03 0.219E+03 -.125E+03 0.174E+03 -.350E+02 0.209E+02 0.100E+02 0.577E-02 0.111E-02 0.405E-02 0.212E+03 -.151E+03 0.112E+04 -.245E+03 0.178E+03 -.114E+04 0.330E+02 -.271E+02 0.172E+02 -.427E-02 -.137E-01 -.621E-02 -.184E+03 0.105E+03 -.184E+03 0.219E+03 -.125E+03 0.174E+03 -.350E+02 0.209E+02 0.100E+02 0.578E-02 0.110E-02 0.402E-02 0.212E+03 -.151E+03 0.112E+04 -.245E+03 0.178E+03 -.114E+04 0.330E+02 -.271E+02 0.172E+02 -.474E-02 -.130E-01 -.618E-02 -.304E+02 -.953E+02 -.845E+03 0.342E+02 0.107E+03 0.876E+03 -.382E+01 -.120E+02 -.315E+02 0.495E-02 -.118E-02 0.572E-02 -.110E+02 0.231E+03 0.126E+04 0.133E+02 -.273E+03 -.129E+04 -.232E+01 0.415E+02 0.341E+02 0.730E-03 -.426E-02 0.975E-02 -.304E+02 -.953E+02 -.845E+03 0.342E+02 0.107E+03 0.876E+03 -.382E+01 -.120E+02 -.315E+02 0.495E-02 -.116E-02 0.572E-02 -.110E+02 0.231E+03 0.126E+04 0.133E+02 -.273E+03 -.129E+04 -.232E+01 0.415E+02 0.341E+02 0.715E-03 -.342E-02 0.996E-02 0.988E+01 -.191E+03 0.585E+02 -.125E+02 0.229E+03 -.914E+02 0.260E+01 -.384E+02 0.329E+02 0.294E-02 0.723E-02 0.132E-01 0.597E+02 0.100E+03 0.485E+03 -.649E+02 -.113E+03 -.455E+03 0.519E+01 0.132E+02 -.297E+02 -.376E-02 -.207E-03 -.794E-02 0.988E+01 -.191E+03 0.585E+02 -.125E+02 0.229E+03 -.914E+02 0.260E+01 -.384E+02 0.329E+02 0.295E-02 0.729E-02 0.132E-01 0.597E+02 0.100E+03 0.485E+03 -.649E+02 -.113E+03 -.455E+03 0.519E+01 0.132E+02 -.297E+02 -.360E-02 0.245E-03 -.882E-02 0.173E+03 0.148E+03 -.258E+03 -.207E+03 -.175E+03 0.252E+03 0.335E+02 0.276E+02 0.584E+01 0.638E-02 0.403E-02 0.687E-02 -.236E+03 -.101E+03 0.104E+04 0.270E+03 0.120E+03 -.105E+04 -.343E+02 -.192E+02 0.767E+01 -.159E-03 -.810E-03 -.461E-02 0.173E+03 0.148E+03 -.258E+03 -.207E+03 -.175E+03 0.252E+03 0.335E+02 0.276E+02 0.584E+01 0.638E-02 0.403E-02 0.690E-02 -.236E+03 -.101E+03 0.104E+04 0.270E+03 0.120E+03 -.105E+04 -.343E+02 -.192E+02 0.767E+01 -.649E-03 -.127E-02 -.477E-02 -.115E+02 -.221E+02 0.214E+03 0.751E+00 0.221E+02 -.252E+03 0.107E+02 -.446E-01 0.379E+02 -.947E-02 -.854E-02 0.469E-02 0.170E+02 0.364E+02 0.591E+03 -.868E+01 -.476E+02 -.565E+03 -.830E+01 0.111E+02 -.263E+02 0.195E-03 -.796E-02 -.106E-01 -.115E+02 -.221E+02 0.214E+03 0.751E+00 0.221E+02 -.252E+03 0.107E+02 -.446E-01 0.379E+02 -.945E-02 -.842E-02 0.463E-02 0.170E+02 0.364E+02 0.591E+03 -.868E+01 -.476E+02 -.565E+03 -.830E+01 0.111E+02 -.263E+02 -.139E-03 -.729E-02 -.105E-01 -.374E+02 0.322E+02 0.775E+02 0.747E+02 -.391E+02 -.585E+02 -.373E+02 0.689E+01 -.191E+02 -.125E-01 0.137E-01 -.291E-02 0.503E+02 -.564E+02 0.758E+03 -.747E+02 0.652E+02 -.748E+03 0.244E+02 -.889E+01 -.941E+01 0.163E-02 -.594E-02 0.660E-02 -.374E+02 0.322E+02 0.775E+02 0.747E+02 -.391E+02 -.585E+02 -.373E+02 0.689E+01 -.191E+02 -.125E-01 0.135E-01 -.285E-02 0.503E+02 -.564E+02 0.758E+03 -.747E+02 0.652E+02 -.748E+03 0.244E+02 -.889E+01 -.941E+01 0.138E-02 -.683E-02 0.665E-02 0.541E+02 -.289E+02 0.177E+03 -.751E+02 0.408E+02 -.147E+03 0.210E+02 -.119E+02 -.296E+02 0.817E-03 -.809E-02 0.244E-02 -.584E+02 -.815E+01 0.512E+03 0.438E+02 -.609E+01 -.486E+03 0.146E+02 0.142E+02 -.255E+02 0.661E-02 0.419E-03 -.876E-02 0.541E+02 -.289E+02 0.177E+03 -.751E+02 0.408E+02 -.147E+03 0.210E+02 -.119E+02 -.296E+02 0.801E-03 -.800E-02 0.276E-02 -.584E+02 -.815E+01 0.512E+03 0.438E+02 -.609E+01 -.486E+03 0.146E+02 0.142E+02 -.255E+02 0.636E-02 0.459E-03 -.916E-02 0.768E+01 0.333E+00 -.747E+03 -.251E+02 0.712E+00 0.774E+03 0.174E+02 -.110E+01 -.272E+02 0.937E-02 -.161E-02 -.446E-03 0.198E+02 0.505E+01 -.108E+04 -.378E+02 0.135E+02 0.111E+04 0.181E+02 -.185E+02 -.273E+02 0.107E-02 -.932E-02 -.306E-02 0.768E+01 0.333E+00 -.747E+03 -.251E+02 0.712E+00 0.774E+03 0.174E+02 -.110E+01 -.272E+02 0.937E-02 -.160E-02 -.451E-03 0.198E+02 0.505E+01 -.108E+04 -.378E+02 0.135E+02 0.111E+04 0.181E+02 -.185E+02 -.273E+02 0.107E-02 -.932E-02 -.306E-02 0.228E+01 0.145E+01 -.798E+03 0.126E+02 0.108E+01 0.825E+03 -.149E+02 -.255E+01 -.270E+02 0.838E-02 0.851E-02 -.580E-03 -.321E+02 0.185E+02 -.107E+04 0.669E+02 -.103E+02 0.109E+04 -.348E+02 -.820E+01 -.166E+02 -.697E-02 0.100E-01 -.191E-02 0.228E+01 0.145E+01 -.798E+03 0.126E+02 0.108E+01 0.825E+03 -.149E+02 -.255E+01 -.270E+02 0.838E-02 0.850E-02 -.575E-03 -.321E+02 0.185E+02 -.107E+04 0.669E+02 -.103E+02 0.109E+04 -.348E+02 -.820E+01 -.166E+02 -.697E-02 0.100E-01 -.192E-02 -.260E+02 -.431E+02 -.109E+04 0.477E+02 0.537E+02 0.106E+04 -.216E+02 -.107E+02 0.347E+02 -.216E-02 0.286E-02 -.143E-01 0.444E+01 -.900E+01 -.414E+03 -.346E+01 0.201E+02 0.441E+03 -.981E+00 -.111E+02 -.262E+02 0.536E-02 0.785E-03 0.393E-03 -.260E+02 -.431E+02 -.109E+04 0.477E+02 0.537E+02 0.106E+04 -.216E+02 -.107E+02 0.347E+02 -.216E-02 0.286E-02 -.143E-01 0.444E+01 -.900E+01 -.414E+03 -.346E+01 0.201E+02 0.441E+03 -.981E+00 -.111E+02 -.262E+02 0.536E-02 0.769E-03 0.373E-03 0.133E+02 -.453E+02 -.305E+02 -.154E+02 0.510E+02 0.363E+02 0.219E+01 -.563E+01 -.570E+01 -.283E-03 -.139E-03 0.912E-03 0.189E+01 0.148E+02 0.175E+03 -.130E+00 -.178E+02 -.180E+03 -.178E+01 0.300E+01 0.481E+01 0.101E-03 -.348E-03 -.757E-03 0.133E+02 -.453E+02 -.305E+02 -.154E+02 0.510E+02 0.363E+02 0.219E+01 -.563E+01 -.570E+01 -.282E-03 -.131E-03 0.901E-03 0.189E+01 0.148E+02 0.175E+03 -.130E+00 -.178E+02 -.180E+03 -.178E+01 0.300E+01 0.481E+01 -.287E-04 -.171E-03 -.664E-03 -.465E+02 0.343E+02 -.129E+01 0.523E+02 -.392E+02 0.450E+01 -.580E+01 0.491E+01 -.318E+01 -.436E-04 -.470E-03 0.575E-03 0.391E+02 -.221E+02 0.129E+03 -.443E+02 0.271E+02 -.131E+03 0.517E+01 -.502E+01 0.185E+01 -.103E-03 -.177E-03 -.109E-02 -.465E+02 0.343E+02 -.129E+01 0.523E+02 -.392E+02 0.450E+01 -.580E+01 0.491E+01 -.318E+01 -.393E-04 -.451E-03 0.572E-03 0.391E+02 -.221E+02 0.129E+03 -.443E+02 0.271E+02 -.131E+03 0.517E+01 -.502E+01 0.185E+01 -.141E-03 -.449E-04 -.117E-02 0.518E+02 0.539E+02 0.493E+02 -.576E+02 -.594E+02 -.517E+02 0.575E+01 0.557E+01 0.235E+01 -.136E-03 0.107E-02 0.263E-03 -.367E+02 -.233E+02 0.115E+03 0.431E+02 0.271E+02 -.114E+03 -.632E+01 -.375E+01 -.490E+00 0.242E-03 0.892E-04 -.556E-03 0.518E+02 0.539E+02 0.493E+02 -.576E+02 -.594E+02 -.517E+02 0.575E+01 0.557E+01 0.235E+01 -.131E-03 0.104E-02 0.266E-03 -.367E+02 -.233E+02 0.115E+03 0.431E+02 0.271E+02 -.114E+03 -.632E+01 -.375E+01 -.490E+00 0.170E-03 -.324E-04 -.482E-03 0.319E+02 -.582E+02 0.259E+02 -.352E+02 0.654E+02 -.269E+02 0.336E+01 -.720E+01 0.100E+01 -.859E-05 -.822E-03 0.280E-03 -.988E+01 0.243E+02 0.191E+03 0.106E+02 -.299E+02 -.195E+03 -.708E+00 0.565E+01 0.455E+01 0.265E-04 -.518E-03 -.555E-03 0.319E+02 -.582E+02 0.259E+02 -.352E+02 0.654E+02 -.269E+02 0.336E+01 -.720E+01 0.100E+01 -.482E-05 -.839E-03 0.305E-03 -.988E+01 0.243E+02 0.191E+03 0.106E+02 -.299E+02 -.195E+03 -.708E+00 0.565E+01 0.455E+01 -.428E-04 -.761E-03 -.575E-03 -.679E+02 -.147E+02 0.692E+02 0.754E+02 0.154E+02 -.718E+02 -.746E+01 -.737E+00 0.263E+01 0.322E-03 -.190E-03 -.335E-03 -.189E+01 -.248E+01 0.160E+03 -.113E+01 0.295E+01 -.164E+03 0.303E+01 -.486E+00 0.456E+01 0.167E-03 0.886E-04 -.904E-03 -.679E+02 -.147E+02 0.692E+02 0.754E+02 0.154E+02 -.718E+02 -.746E+01 -.737E+00 0.263E+01 0.332E-03 -.166E-03 -.270E-03 -.189E+01 -.248E+01 0.160E+03 -.113E+01 0.295E+01 -.164E+03 0.303E+01 -.486E+00 0.456E+01 0.433E-04 0.942E-04 -.105E-02 0.301E+02 0.289E+02 0.824E+02 -.323E+02 -.330E+02 -.863E+02 0.225E+01 0.406E+01 0.389E+01 0.415E-04 -.333E-03 -.368E-03 -.607E+02 -.365E+02 0.111E+03 0.676E+02 0.406E+02 -.112E+03 -.679E+01 -.414E+01 0.143E+01 -.355E-03 -.394E-03 -.778E-03 0.301E+02 0.289E+02 0.824E+02 -.323E+02 -.330E+02 -.863E+02 0.225E+01 0.406E+01 0.389E+01 0.305E-04 -.338E-03 -.277E-03 -.607E+02 -.365E+02 0.111E+03 0.676E+02 0.406E+02 -.112E+03 -.679E+01 -.414E+01 0.143E+01 -.365E-03 -.417E-03 -.822E-03 0.432E+01 -.176E+02 -.432E+02 -.561E+01 0.216E+02 0.378E+02 0.128E+01 -.405E+01 0.538E+01 0.191E-03 -.218E-03 0.244E-03 0.156E+02 0.658E+02 -.153E+03 -.161E+02 -.733E+02 0.151E+03 0.567E+00 0.745E+01 0.200E+01 0.285E-03 -.231E-04 -.611E-03 0.432E+01 -.176E+02 -.432E+02 -.561E+01 0.216E+02 0.378E+02 0.128E+01 -.405E+01 0.538E+01 0.191E-03 -.216E-03 0.242E-03 0.156E+02 0.658E+02 -.153E+03 -.161E+02 -.733E+02 0.151E+03 0.567E+00 0.745E+01 0.200E+01 0.285E-03 -.231E-04 -.610E-03 -.493E+02 0.137E+02 -.995E+02 0.554E+02 -.176E+02 0.980E+02 -.614E+01 0.384E+01 0.154E+01 -.400E-03 0.439E-03 0.104E-03 -.485E+02 -.166E+02 -.142E+03 0.544E+02 0.188E+02 0.139E+03 -.592E+01 -.220E+01 0.351E+01 -.102E-03 -.482E-03 -.531E-03 -.493E+02 0.137E+02 -.995E+02 0.554E+02 -.176E+02 0.980E+02 -.614E+01 0.384E+01 0.154E+01 -.400E-03 0.441E-03 0.104E-03 -.485E+02 -.166E+02 -.142E+03 0.544E+02 0.188E+02 0.139E+03 -.592E+01 -.220E+01 0.351E+01 -.102E-03 -.481E-03 -.530E-03 0.422E+02 0.181E+02 -.109E+03 -.479E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.374E-03 -.104E-03 -.128E-03 0.719E+02 -.304E+02 -.190E+03 -.795E+02 0.337E+02 0.191E+03 0.757E+01 -.332E+01 -.685E+00 0.790E-04 0.278E-03 -.920E-03 0.422E+02 0.181E+02 -.109E+03 -.479E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.373E-03 -.106E-03 -.127E-03 0.719E+02 -.304E+02 -.190E+03 -.795E+02 0.337E+02 0.191E+03 0.757E+01 -.332E+01 -.685E+00 0.790E-04 0.278E-03 -.921E-03 -.337E+01 -.158E+02 -.498E+02 0.440E+01 0.198E+02 0.445E+02 -.105E+01 -.397E+01 0.534E+01 0.373E-03 0.454E-03 0.369E-03 0.604E+00 0.534E+02 -.135E+03 -.177E+01 -.597E+02 0.132E+03 0.118E+01 0.629E+01 0.358E+01 -.328E-03 -.513E-03 -.116E-02 -.337E+01 -.158E+02 -.498E+02 0.440E+01 0.198E+02 0.445E+02 -.105E+01 -.397E+01 0.534E+01 0.373E-03 0.452E-03 0.372E-03 0.604E+00 0.534E+02 -.135E+03 -.177E+01 -.597E+02 0.132E+03 0.118E+01 0.629E+01 0.358E+01 -.328E-03 -.513E-03 -.116E-02 0.675E+02 -.430E+02 -.216E+03 -.743E+02 0.472E+02 0.219E+03 0.677E+01 -.416E+01 -.296E+01 -.477E-03 0.339E-03 -.145E-02 0.377E+02 0.484E+01 -.486E+01 -.443E+02 -.590E+01 0.628E+00 0.661E+01 0.103E+01 0.421E+01 -.387E-04 -.112E-03 0.405E-03 0.675E+02 -.430E+02 -.216E+03 -.743E+02 0.472E+02 0.219E+03 0.677E+01 -.416E+01 -.296E+01 -.477E-03 0.339E-03 -.145E-02 0.377E+02 0.484E+01 -.486E+01 -.443E+02 -.590E+01 0.628E+00 0.661E+01 0.103E+01 0.421E+01 -.380E-04 -.115E-03 0.401E-03 -.265E+02 0.520E+02 -.242E+03 0.291E+02 -.576E+02 0.247E+03 -.260E+01 0.568E+01 -.555E+01 0.384E-03 -.431E-03 -.100E-02 -.326E+02 0.208E+02 -.738E+01 0.389E+02 -.233E+02 0.339E+01 -.631E+01 0.256E+01 0.394E+01 0.167E-03 0.888E-04 0.616E-03 -.265E+02 0.520E+02 -.242E+03 0.291E+02 -.576E+02 0.247E+03 -.260E+01 0.568E+01 -.555E+01 0.384E-03 -.431E-03 -.100E-02 -.326E+02 0.208E+02 -.738E+01 0.389E+02 -.233E+02 0.339E+01 -.631E+01 0.256E+01 0.394E+01 0.167E-03 0.914E-04 0.621E-03 ----------------------------------------------------------------------------------------------- 0.195E+02 0.468E+02 0.122E+03 0.298E-12 -.377E-12 -.276E-11 -.195E+02 -.468E+02 -.122E+03 0.185E-01 -.314E-01 -.369E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19844 -0.10164 15.12592 0.035316 0.001808 -0.006765 3.40679 4.84866 15.12592 0.035316 0.001808 -0.006765 6.96447 9.12217 21.19382 -0.006866 -0.024266 -0.021177 3.35923 4.17188 21.19382 -0.006866 -0.024266 -0.021177 3.19758 8.17848 18.94886 0.133669 0.032286 -0.102183 3.81925 1.56278 12.61912 0.069778 0.131328 -0.009589 6.80282 3.22818 18.94886 0.133669 0.032286 -0.102183 0.21402 6.51307 12.61912 0.069778 0.131328 -0.009589 0.84448 2.43728 18.73672 -0.039585 0.025635 0.010688 6.34123 7.47665 12.33498 -0.010944 -0.026197 0.033208 4.44971 7.38758 18.73672 -0.039585 0.025635 0.010688 2.73599 2.52635 12.33498 -0.010944 -0.026197 0.033208 3.29228 8.79312 20.37866 -0.010137 -0.012702 0.033212 3.88096 0.42923 11.73230 -0.028351 -0.050529 -0.026740 6.89751 3.84282 20.37866 -0.010137 -0.012702 0.033212 0.27572 5.37952 11.73230 -0.028351 -0.050529 -0.026740 3.05982 9.26577 18.00573 -0.003902 -0.049993 0.047955 3.59021 1.01654 14.08136 -0.012951 -0.012110 -0.011169 6.66505 4.31548 18.00573 -0.003902 -0.049993 0.047955 -0.01502 5.96683 14.08136 -0.012951 -0.012110 -0.011169 2.04962 7.24157 18.95531 -0.060424 -0.024433 -0.000753 5.13638 2.31058 12.69282 -0.016623 -0.001309 0.029431 5.65486 2.29127 18.95531 -0.060424 -0.024433 -0.000753 1.53115 7.26088 12.69282 -0.016623 -0.001309 0.029431 1.20772 0.69976 16.47259 -0.026493 -0.032366 -0.047780 5.39225 8.85511 14.25437 0.015571 -0.034769 -0.037251 4.81295 5.65006 16.47259 -0.026493 -0.032366 -0.047780 1.78702 3.90482 14.25437 0.015571 -0.034769 -0.037251 1.94002 5.12882 16.72161 -0.026453 0.051990 -0.012029 4.86256 4.67805 13.80362 -0.067780 -0.086003 -0.039904 5.54526 0.17852 16.72161 -0.026453 0.051990 -0.012029 1.25732 9.62835 13.80362 -0.067780 -0.086003 -0.039904 0.52348 7.77230 15.86402 -0.028699 -0.015896 0.006087 6.64004 1.92782 14.68686 -0.006860 0.008047 -0.054274 4.12871 2.82201 15.86402 -0.028699 -0.015896 0.006087 3.03480 6.87811 14.68686 -0.006860 0.008047 -0.054274 1.24761 0.63989 20.59594 -0.025518 -0.071258 0.029914 1.30909 7.90766 21.93417 0.015501 0.021170 0.024889 4.85284 5.59019 20.59594 -0.025518 -0.071258 0.029914 4.91433 2.95737 21.93417 0.015501 0.021170 0.024889 1.76107 5.43237 20.77956 -0.023771 -0.021559 0.017768 1.96289 2.81131 22.08088 -0.018543 -0.003486 0.005044 5.36630 0.48207 20.77956 -0.023771 -0.021559 0.017768 5.56813 7.76161 22.08088 -0.018543 -0.003486 0.005044 3.46441 5.08020 23.13392 0.094290 -0.104352 0.050465 3.26392 3.25345 19.42633 -0.004458 0.059837 0.040592 7.06964 0.12990 23.13392 0.094290 -0.104352 0.050465 6.86915 8.20375 19.42633 -0.004458 0.059837 0.040592 0.96215 1.34638 17.15852 -0.010116 0.019670 0.014153 5.70750 8.33510 13.41271 -0.012185 0.022027 0.040575 4.56739 6.29668 17.15852 -0.010116 0.019670 0.014153 2.10226 3.38480 13.41271 -0.012185 0.022027 0.040575 1.89119 0.12639 16.87250 -0.011388 0.025559 0.016115 4.70438 9.53240 13.99451 0.019576 -0.025282 -0.008752 5.49643 5.07669 16.87250 -0.011388 0.025559 0.016115 1.09915 4.58210 13.99451 0.019576 -0.025282 -0.008752 1.25403 4.49234 16.44331 -0.011934 0.025380 -0.001545 5.72571 5.17457 13.86404 0.047795 0.034712 0.015827 4.85926 9.44264 16.44331 -0.011934 0.025380 -0.001545 2.12047 0.22427 13.86404 0.047795 0.034712 0.015827 1.50847 6.00585 16.58863 0.026297 -0.051877 0.030722 4.97510 3.89419 13.18889 -0.001216 0.043486 0.026724 5.11370 1.05555 16.58863 0.026297 -0.051877 0.030722 1.36986 8.84448 13.18889 -0.001216 0.043486 0.026724 1.44986 7.85951 15.53374 -0.002830 -0.019557 -0.019495 6.06133 2.03412 13.81831 -0.011187 -0.021876 0.023289 5.05510 2.90922 15.53374 -0.002830 -0.019557 -0.019495 2.45610 6.98441 13.81831 -0.011187 -0.021876 0.023289 0.16602 7.07740 15.18047 0.025595 0.023305 0.010478 0.25309 2.43172 14.50272 0.039025 -0.007906 0.012557 3.77125 2.12710 15.18047 0.025595 0.023305 0.010478 3.85833 7.38201 14.50272 0.039025 -0.007906 0.012557 1.06678 1.23741 19.79665 -0.021164 -0.000050 -0.020703 1.24385 6.95525 21.66560 -0.003470 0.010453 -0.017546 4.67202 6.18770 19.79665 -0.021164 -0.000050 -0.020703 4.84908 2.00496 21.66560 -0.003470 0.010453 -0.017546 2.07365 0.12146 20.37660 -0.011629 -0.017878 0.021351 2.12898 8.20112 21.43386 -0.003305 0.010401 -0.003425 5.67888 5.07176 20.37660 -0.011629 -0.017878 0.021351 5.73421 3.25082 21.43386 -0.003305 0.010401 -0.003425 0.96022 4.86195 20.55439 -0.015421 0.004709 -0.003647 1.06945 3.19510 22.15444 0.043244 0.012957 -0.061780 4.56545 -0.08835 20.55439 -0.015421 0.004709 -0.003647 4.67469 8.14540 22.15444 0.043244 0.012957 -0.061780 1.91196 6.03396 19.97306 0.007158 0.022903 0.000138 1.78501 1.95911 21.58308 0.023275 0.015189 0.010058 5.51719 1.08366 19.97306 0.007158 0.022903 0.000138 5.39024 6.90940 21.58308 0.023275 0.015189 0.010058 2.68660 5.53603 23.49344 -0.068948 0.062957 0.040668 2.44301 3.11884 18.89531 -0.013323 -0.014343 0.012414 6.29184 0.58573 23.49344 -0.068948 0.062957 0.040668 6.04824 8.06913 18.89531 -0.013323 -0.014343 0.012414 0.13797 -0.52636 23.80021 -0.030345 0.068422 -0.075710 0.44638 7.87995 18.92603 0.050730 -0.004233 -0.022106 3.74320 4.42393 23.80021 -0.030345 0.068422 -0.075710 4.05162 2.92965 18.92603 0.050730 -0.004233 -0.022106 ----------------------------------------------------------------------------------- total drift: -0.000334 0.000308 0.002648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6380060786 eV energy without entropy= -504.6310530602 energy(sigma->0) = -504.63452957 d Force = 0.2293256E-02[-0.517E-03, 0.510E-02] d Energy = 0.2297771E-02-0.452E-05 d Force = 0.7103024E+01[ 0.722E+01, 0.699E+01] d Ewald = 0.7103200E+01-0.177E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7787194E-03 (-0.7243467E-01) number of electron 320.0000025 magnetization augmentation part 24.2854149 magnetization free energy = -0.499352928154E+03 energy without entropy= -0.499346229950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1354618E-02 (-0.1434998E-02) number of electron 320.0000025 magnetization augmentation part 24.2851404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.499354282772E+03 energy without entropy= -0.499347433605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5799220E-04 (-0.2207204E-04) number of electron 320.0000025 magnetization augmentation part 24.2858757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 1.0075 1.9235 free energy = -0.499354224780E+03 energy without entropy= -0.499347587904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2354253E-05 (-0.1976185E-04) number of electron 320.0000025 magnetization augmentation part 24.2840519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 2.1138 0.9591 0.5843 free energy = -0.499354227134E+03 energy without entropy= -0.499346833264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7021375E-05 (-0.4925419E-05) number of electron 320.0000025 magnetization augmentation part 24.2840519 magnetization free energy = -0.499354220113E+03 energy without entropy= -0.499347741988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5617 2 -41.5617 3 -44.6308 4 -44.6308 5 -99.9527 6 -95.9592 7 -99.9527 8 -95.9592 9 -79.7279 10 -75.6231 11 -79.7279 12 -75.6231 13 -79.9895 14 -75.2447 15 -79.9895 16 -75.2448 17 -79.2774 18 -76.1226 19 -79.2774 20 -76.1226 21 -79.6411 22 -75.8753 23 -79.6411 24 -75.8753 25 -78.4007 26 -77.0230 27 -78.4007 28 -77.0230 29 -78.5129 30 -76.5597 31 -78.5129 32 -76.5597 33 -77.5039 34 -77.2728 35 -77.5039 36 -77.2728 37 -80.6841 38 -80.6903 39 -80.6841 40 -80.6903 41 -80.5912 42 -80.8071 43 -80.5912 44 -80.8071 45 -81.7458 46 -79.8879 47 -81.7458 48 -79.8879 49 -42.3423 50 -39.4224 51 -42.3423 52 -39.4224 53 -42.1636 54 -40.2984 55 -42.1636 56 -40.2984 57 -42.3516 58 -39.8276 59 -42.3516 60 -39.8276 61 -42.0408 62 -39.6688 63 -42.0408 64 -39.6688 65 -41.2758 66 -39.5721 67 -41.2758 68 -39.5721 69 -40.0398 70 -41.0135 71 -40.0398 72 -41.0135 73 -43.5283 74 -44.2012 75 -43.5283 76 -44.2012 77 -43.9669 78 -43.9346 79 -43.9669 80 -43.9346 81 -43.7004 82 -44.8358 83 -43.7004 84 -44.8358 85 -43.4438 86 -43.8995 87 -43.4438 88 -43.8995 89 -45.6477 90 -43.2536 91 -45.6477 92 -43.2536 93 -45.4999 94 -43.1982 95 -45.4999 96 -43.1982 E-fermi : -1.7771 XC(G=0): -4.2946 alpha+bet : -3.1374 Fermi energy: -1.7771291038 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4013 2.00000 2 -28.3832 2.00000 3 -26.4458 2.00000 4 -26.4379 2.00000 5 -25.6840 2.00000 6 -25.6185 2.00000 7 -25.4882 2.00000 8 -25.4414 2.00000 9 -25.3429 2.00000 10 -25.1496 2.00000 11 -25.0270 2.00000 12 -25.0146 2.00000 13 -24.5681 2.00000 14 -24.5658 2.00000 15 -24.3667 2.00000 16 -24.3453 2.00000 17 -24.2391 2.00000 18 -24.2234 2.00000 19 -24.2181 2.00000 20 -24.2071 2.00000 21 -24.0446 2.00000 22 -23.9361 2.00000 23 -23.2710 2.00000 24 -23.2509 2.00000 25 -23.1306 2.00000 26 -23.1259 2.00000 27 -22.1379 2.00000 28 -22.1365 2.00000 29 -21.7717 2.00000 30 -21.7674 2.00000 31 -21.5438 2.00000 32 -21.4584 2.00000 33 -21.2243 2.00000 34 -21.1268 2.00000 35 -20.3058 2.00000 36 -20.2543 2.00000 37 -20.2020 2.00000 38 -20.1727 2.00000 39 -20.0567 2.00000 40 -19.9779 2.00000 41 -14.7300 2.00000 42 -14.3221 2.00000 43 -14.2881 2.00000 44 -14.2831 2.00000 45 -13.7620 2.00000 46 -13.6322 2.00000 47 -13.3141 2.00000 48 -13.2405 2.00000 49 -13.0930 2.00000 50 -12.9414 2.00000 51 -12.8841 2.00000 52 -12.7501 2.00000 53 -12.6871 2.00000 54 -12.5851 2.00000 55 -11.9890 2.00000 56 -11.7901 2.00000 57 -11.6147 2.00000 58 -11.5001 2.00000 59 -11.4981 2.00000 60 -11.3627 2.00000 61 -11.3000 2.00000 62 -11.1010 2.00000 63 -11.0017 2.00000 64 -10.9463 2.00000 65 -10.8054 2.00000 66 -10.7871 2.00000 67 -10.6549 2.00000 68 -10.6006 2.00000 69 -10.4819 2.00000 70 -10.4515 2.00000 71 -10.3283 2.00000 72 -10.1627 2.00000 73 -10.0513 2.00000 74 -9.9980 2.00000 75 -9.9794 2.00000 76 -9.9597 2.00000 77 -9.9030 2.00000 78 -9.7404 2.00000 79 -9.6896 2.00000 80 -9.6814 2.00000 81 -9.6598 2.00000 82 -9.5397 2.00000 83 -9.5191 2.00000 84 -9.3931 2.00000 85 -9.1256 2.00000 86 -8.7880 2.00000 87 -8.6673 2.00000 88 -8.6017 2.00000 89 -8.5284 2.00000 90 -8.4169 2.00000 91 -8.3941 2.00000 92 -8.3374 2.00000 93 -8.3357 2.00000 94 -8.2758 2.00000 95 -8.1234 2.00000 96 -8.1187 2.00000 97 -8.0529 2.00000 98 -8.0148 2.00000 99 -7.9448 2.00000 100 -7.8822 2.00000 101 -7.8659 2.00000 102 -7.8204 2.00000 103 -7.7966 2.00000 104 -7.7421 2.00000 105 -7.7401 2.00000 106 -7.7300 2.00000 107 -7.7141 2.00000 108 -7.6245 2.00000 109 -7.6221 2.00000 110 -7.5652 2.00000 111 -7.5427 2.00000 112 -7.4292 2.00000 113 -7.4117 2.00000 114 -7.2345 2.00000 115 -7.0585 2.00000 116 -6.8924 2.00000 117 -6.7917 2.00000 118 -6.7371 2.00000 119 -6.7007 2.00000 120 -6.6834 2.00000 121 -6.6554 2.00000 122 -6.6528 2.00000 123 -6.4589 2.00000 124 -6.4153 2.00000 125 -6.2450 2.00000 126 -6.1852 2.00000 127 -6.0803 2.00000 128 -6.0559 2.00000 129 -6.0169 2.00000 130 -5.9697 2.00000 131 -5.9289 2.00000 132 -5.8701 2.00000 133 -5.3500 2.00000 134 -5.2834 2.00000 135 -5.2708 2.00000 136 -5.1965 2.00000 137 -4.9976 2.00000 138 -4.9435 2.00000 139 -4.8165 2.00000 140 -4.6936 2.00000 141 -4.4809 2.00000 142 -4.4253 2.00000 143 -4.3615 2.00000 144 -4.2411 2.00000 145 -4.2002 2.00000 146 -4.1043 2.00000 147 -3.8744 2.00000 148 -3.8499 2.00000 149 -3.7311 2.00000 150 -3.7292 2.00000 151 -3.6251 2.00000 152 -3.6145 2.00000 153 -3.4665 2.00000 154 -3.3680 2.00000 155 -2.4068 2.00000 156 -2.3437 2.00000 157 -2.1825 2.00000 158 -2.0820 2.00000 159 -1.8704 1.99164 160 -1.8413 1.93048 161 -1.7376 0.26370 162 -0.5394 0.00000 163 -0.0573 0.00000 164 0.0862 0.00000 165 0.6563 0.00000 166 1.0553 0.00000 167 1.4728 0.00000 168 1.6592 0.00000 169 1.8025 0.00000 170 1.8850 0.00000 171 2.0006 0.00000 172 2.1598 0.00000 173 2.4555 0.00000 174 2.4637 0.00000 175 2.6958 0.00000 176 2.7158 0.00000 177 2.8230 0.00000 178 2.9062 0.00000 179 2.9112 0.00000 180 3.0351 0.00000 181 3.0372 0.00000 182 3.1321 0.00000 183 3.1980 0.00000 184 3.2035 0.00000 185 3.3040 0.00000 186 3.4530 0.00000 187 3.5203 0.00000 188 3.6451 0.00000 189 3.6915 0.00000 190 3.7768 0.00000 191 3.8571 0.00000 192 3.9701 0.00000 193 4.0115 0.00000 194 4.1497 0.00000 195 4.1587 0.00000 196 4.2275 0.00000 197 4.3269 0.00000 198 4.3334 0.00000 199 4.4774 0.00000 200 4.5199 0.00000 201 4.6938 0.00000 202 4.7058 0.00000 203 4.9194 0.00000 204 4.9523 0.00000 205 5.0537 0.00000 206 5.1505 0.00000 207 5.1706 0.00000 208 5.2384 0.00000 209 5.2457 0.00000 210 5.3527 0.00000 211 5.3662 0.00000 212 5.4444 0.00000 213 5.4994 0.00000 214 5.5820 0.00000 215 5.6470 0.00000 216 5.6676 0.00000 217 5.7169 0.00000 218 5.7364 0.00000 219 5.7725 0.00000 220 5.8797 0.00000 221 5.9347 0.00000 222 5.9381 0.00000 223 5.9917 0.00000 224 6.0389 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3945 2.00000 2 -28.3854 2.00000 3 -26.4436 2.00000 4 -26.4396 2.00000 5 -25.6696 2.00000 6 -25.6370 2.00000 7 -25.4801 2.00000 8 -25.4560 2.00000 9 -25.2965 2.00000 10 -25.1975 2.00000 11 -25.0364 2.00000 12 -25.0296 2.00000 13 -24.6255 2.00000 14 -24.6131 2.00000 15 -24.3606 2.00000 16 -24.3499 2.00000 17 -24.2893 2.00000 18 -24.2769 2.00000 19 -24.1132 2.00000 20 -24.0859 2.00000 21 -24.0082 2.00000 22 -23.9347 2.00000 23 -23.2689 2.00000 24 -23.2589 2.00000 25 -23.1279 2.00000 26 -23.1253 2.00000 27 -22.1349 2.00000 28 -22.1339 2.00000 29 -21.7966 2.00000 30 -21.7965 2.00000 31 -21.5017 2.00000 32 -21.4579 2.00000 33 -21.1939 2.00000 34 -21.1483 2.00000 35 -20.2858 2.00000 36 -20.2573 2.00000 37 -20.2120 2.00000 38 -20.1997 2.00000 39 -20.0286 2.00000 40 -19.9899 2.00000 41 -14.7154 2.00000 42 -14.5331 2.00000 43 -14.3015 2.00000 44 -14.2927 2.00000 45 -13.7612 2.00000 46 -13.6809 2.00000 47 -13.2792 2.00000 48 -13.2179 2.00000 49 -13.0602 2.00000 50 -13.0194 2.00000 51 -12.9688 2.00000 52 -12.8700 2.00000 53 -12.6313 2.00000 54 -12.4610 2.00000 55 -11.9172 2.00000 56 -11.8586 2.00000 57 -11.5214 2.00000 58 -11.4749 2.00000 59 -11.3288 2.00000 60 -11.2512 2.00000 61 -11.2058 2.00000 62 -11.0989 2.00000 63 -10.9587 2.00000 64 -10.9393 2.00000 65 -10.7796 2.00000 66 -10.6974 2.00000 67 -10.6906 2.00000 68 -10.6688 2.00000 69 -10.5283 2.00000 70 -10.5063 2.00000 71 -10.2393 2.00000 72 -10.1326 2.00000 73 -10.0936 2.00000 74 -9.9922 2.00000 75 -9.9333 2.00000 76 -9.9199 2.00000 77 -9.8896 2.00000 78 -9.8893 2.00000 79 -9.7224 2.00000 80 -9.6887 2.00000 81 -9.6276 2.00000 82 -9.5376 2.00000 83 -9.4673 2.00000 84 -9.3656 2.00000 85 -9.0752 2.00000 86 -8.8143 2.00000 87 -8.7465 2.00000 88 -8.6217 2.00000 89 -8.5251 2.00000 90 -8.4412 2.00000 91 -8.3977 2.00000 92 -8.3977 2.00000 93 -8.2557 2.00000 94 -8.2357 2.00000 95 -8.0843 2.00000 96 -8.0736 2.00000 97 -8.0373 2.00000 98 -8.0341 2.00000 99 -8.0097 2.00000 100 -7.9952 2.00000 101 -7.9234 2.00000 102 -7.9186 2.00000 103 -7.8294 2.00000 104 -7.7946 2.00000 105 -7.7130 2.00000 106 -7.6787 2.00000 107 -7.6577 2.00000 108 -7.6279 2.00000 109 -7.5718 2.00000 110 -7.5486 2.00000 111 -7.5226 2.00000 112 -7.4836 2.00000 113 -7.3889 2.00000 114 -7.3641 2.00000 115 -6.9823 2.00000 116 -6.9501 2.00000 117 -6.7769 2.00000 118 -6.7549 2.00000 119 -6.7108 2.00000 120 -6.7024 2.00000 121 -6.6425 2.00000 122 -6.6041 2.00000 123 -6.3551 2.00000 124 -6.3465 2.00000 125 -6.2362 2.00000 126 -6.2228 2.00000 127 -6.1950 2.00000 128 -6.0844 2.00000 129 -6.0256 2.00000 130 -6.0132 2.00000 131 -5.9744 2.00000 132 -5.9625 2.00000 133 -5.3711 2.00000 134 -5.3224 2.00000 135 -5.2548 2.00000 136 -5.1986 2.00000 137 -4.9748 2.00000 138 -4.9431 2.00000 139 -4.8068 2.00000 140 -4.7458 2.00000 141 -4.4623 2.00000 142 -4.4473 2.00000 143 -4.3032 2.00000 144 -4.2542 2.00000 145 -4.2036 2.00000 146 -4.1731 2.00000 147 -3.8778 2.00000 148 -3.8740 2.00000 149 -3.7161 2.00000 150 -3.7011 2.00000 151 -3.6352 2.00000 152 -3.6324 2.00000 153 -3.4319 2.00000 154 -3.3822 2.00000 155 -2.3799 2.00000 156 -2.3497 2.00000 157 -2.1538 2.00000 158 -2.1044 2.00000 159 -1.8699 1.99129 160 -1.8557 1.97383 161 -1.3887 0.00000 162 -0.6476 0.00000 163 0.0889 0.00000 164 0.2294 0.00000 165 0.5032 0.00000 166 0.9613 0.00000 167 1.2561 0.00000 168 1.5218 0.00000 169 1.6577 0.00000 170 1.8193 0.00000 171 2.1292 0.00000 172 2.2993 0.00000 173 2.4105 0.00000 174 2.4788 0.00000 175 2.6206 0.00000 176 2.7086 0.00000 177 2.7673 0.00000 178 2.8838 0.00000 179 3.0824 0.00000 180 3.1239 0.00000 181 3.2040 0.00000 182 3.2239 0.00000 183 3.3106 0.00000 184 3.3291 0.00000 185 3.3375 0.00000 186 3.4244 0.00000 187 3.4346 0.00000 188 3.6474 0.00000 189 3.7458 0.00000 190 3.7975 0.00000 191 3.8568 0.00000 192 3.9824 0.00000 193 4.0666 0.00000 194 4.1293 0.00000 195 4.1337 0.00000 196 4.3758 0.00000 197 4.4472 0.00000 198 4.5094 0.00000 199 4.5466 0.00000 200 4.6641 0.00000 201 4.7163 0.00000 202 4.7328 0.00000 203 4.8274 0.00000 204 4.8838 0.00000 205 4.8973 0.00000 206 5.0062 0.00000 207 5.0600 0.00000 208 5.1586 0.00000 209 5.1753 0.00000 210 5.3446 0.00000 211 5.3899 0.00000 212 5.4342 0.00000 213 5.4702 0.00000 214 5.5187 0.00000 215 5.5868 0.00000 216 5.5911 0.00000 217 5.6551 0.00000 218 5.7959 0.00000 219 5.8045 0.00000 220 5.8810 0.00000 221 5.9247 0.00000 222 5.9460 0.00000 223 5.9948 0.00000 224 6.0416 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3923 2.00000 2 -28.3923 2.00000 3 -26.4418 2.00000 4 -26.4418 2.00000 5 -25.6456 2.00000 6 -25.6456 2.00000 7 -25.5032 2.00000 8 -25.5032 2.00000 9 -25.1859 2.00000 10 -25.1859 2.00000 11 -25.0526 2.00000 12 -25.0526 2.00000 13 -24.5665 2.00000 14 -24.5665 2.00000 15 -24.3561 2.00000 16 -24.3561 2.00000 17 -24.2296 2.00000 18 -24.2296 2.00000 19 -24.2152 2.00000 20 -24.2152 2.00000 21 -23.9851 2.00000 22 -23.9851 2.00000 23 -23.2610 2.00000 24 -23.2610 2.00000 25 -23.1288 2.00000 26 -23.1288 2.00000 27 -22.1373 2.00000 28 -22.1373 2.00000 29 -21.7706 2.00000 30 -21.7706 2.00000 31 -21.4993 2.00000 32 -21.4993 2.00000 33 -21.1795 2.00000 34 -21.1795 2.00000 35 -20.2760 2.00000 36 -20.2759 2.00000 37 -20.1874 2.00000 38 -20.1874 2.00000 39 -20.0180 2.00000 40 -20.0180 2.00000 41 -14.5730 2.00000 42 -14.5730 2.00000 43 -14.2978 2.00000 44 -14.2978 2.00000 45 -13.5125 2.00000 46 -13.5125 2.00000 47 -13.3732 2.00000 48 -13.3732 2.00000 49 -13.0174 2.00000 50 -13.0174 2.00000 51 -12.8379 2.00000 52 -12.8379 2.00000 53 -12.7113 2.00000 54 -12.7113 2.00000 55 -11.7980 2.00000 56 -11.7980 2.00000 57 -11.5602 2.00000 58 -11.5602 2.00000 59 -11.3916 2.00000 60 -11.3916 2.00000 61 -11.2698 2.00000 62 -11.2698 2.00000 63 -10.9305 2.00000 64 -10.9305 2.00000 65 -10.7468 2.00000 66 -10.7468 2.00000 67 -10.6752 2.00000 68 -10.6752 2.00000 69 -10.6117 2.00000 70 -10.6117 2.00000 71 -10.2053 2.00000 72 -10.2053 2.00000 73 -9.9896 2.00000 74 -9.9896 2.00000 75 -9.9379 2.00000 76 -9.9379 2.00000 77 -9.7643 2.00000 78 -9.7643 2.00000 79 -9.6869 2.00000 80 -9.6869 2.00000 81 -9.6521 2.00000 82 -9.6521 2.00000 83 -9.4787 2.00000 84 -9.4787 2.00000 85 -8.9395 2.00000 86 -8.9395 2.00000 87 -8.6150 2.00000 88 -8.6150 2.00000 89 -8.4826 2.00000 90 -8.4826 2.00000 91 -8.3617 2.00000 92 -8.3617 2.00000 93 -8.3406 2.00000 94 -8.3406 2.00000 95 -8.0966 2.00000 96 -8.0966 2.00000 97 -8.0277 2.00000 98 -8.0277 2.00000 99 -7.9406 2.00000 100 -7.9406 2.00000 101 -7.8768 2.00000 102 -7.8768 2.00000 103 -7.7561 2.00000 104 -7.7561 2.00000 105 -7.6979 2.00000 106 -7.6979 2.00000 107 -7.6295 2.00000 108 -7.6295 2.00000 109 -7.5626 2.00000 110 -7.5626 2.00000 111 -7.4872 2.00000 112 -7.4871 2.00000 113 -7.3622 2.00000 114 -7.3622 2.00000 115 -7.0371 2.00000 116 -7.0371 2.00000 117 -6.8080 2.00000 118 -6.8080 2.00000 119 -6.7280 2.00000 120 -6.7280 2.00000 121 -6.5999 2.00000 122 -6.5999 2.00000 123 -6.3963 2.00000 124 -6.3963 2.00000 125 -6.1531 2.00000 126 -6.1531 2.00000 127 -6.0912 2.00000 128 -6.0912 2.00000 129 -6.0264 2.00000 130 -6.0264 2.00000 131 -5.9008 2.00000 132 -5.9008 2.00000 133 -5.2897 2.00000 134 -5.2897 2.00000 135 -5.2379 2.00000 136 -5.2379 2.00000 137 -4.9774 2.00000 138 -4.9774 2.00000 139 -4.7463 2.00000 140 -4.7463 2.00000 141 -4.4412 2.00000 142 -4.4412 2.00000 143 -4.2870 2.00000 144 -4.2870 2.00000 145 -4.1971 2.00000 146 -4.1971 2.00000 147 -3.8699 2.00000 148 -3.8699 2.00000 149 -3.6989 2.00000 150 -3.6989 2.00000 151 -3.6538 2.00000 152 -3.6538 2.00000 153 -3.4102 2.00000 154 -3.4102 2.00000 155 -2.3681 2.00000 156 -2.3681 2.00000 157 -2.1323 2.00000 158 -2.1323 2.00000 159 -1.8601 1.98109 160 -1.8601 1.98106 161 -1.3315 0.00000 162 -1.3315 0.00000 163 0.3022 0.00000 164 0.3022 0.00000 165 1.1060 0.00000 166 1.1060 0.00000 167 1.2368 0.00000 168 1.2368 0.00000 169 1.7161 0.00000 170 1.7161 0.00000 171 2.0264 0.00000 172 2.0264 0.00000 173 2.4534 0.00000 174 2.4534 0.00000 175 2.6862 0.00000 176 2.6862 0.00000 177 2.9188 0.00000 178 2.9188 0.00000 179 3.0657 0.00000 180 3.0657 0.00000 181 3.1534 0.00000 182 3.1534 0.00000 183 3.2674 0.00000 184 3.2674 0.00000 185 3.3362 0.00000 186 3.3362 0.00000 187 3.5844 0.00000 188 3.5844 0.00000 189 3.6878 0.00000 190 3.6878 0.00000 191 3.9514 0.00000 192 3.9514 0.00000 193 4.2182 0.00000 194 4.2182 0.00000 195 4.3016 0.00000 196 4.3016 0.00000 197 4.4481 0.00000 198 4.4481 0.00000 199 4.5384 0.00000 200 4.5384 0.00000 201 4.7168 0.00000 202 4.7168 0.00000 203 4.8364 0.00000 204 4.8364 0.00000 205 4.9451 0.00000 206 4.9451 0.00000 207 5.0648 0.00000 208 5.0648 0.00000 209 5.1126 0.00000 210 5.1126 0.00000 211 5.3548 0.00000 212 5.3548 0.00000 213 5.4517 0.00000 214 5.4517 0.00000 215 5.5916 0.00000 216 5.5916 0.00000 217 5.7037 0.00000 218 5.7037 0.00000 219 5.7265 0.00000 220 5.7265 0.00000 221 5.8443 0.00000 222 5.8443 0.00000 223 5.9054 0.00000 224 5.9054 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3906 2.00000 2 -28.3893 2.00000 3 -26.4416 2.00000 4 -26.4416 2.00000 5 -25.6499 2.00000 6 -25.6303 2.00000 7 -25.5162 2.00000 8 -25.5102 2.00000 9 -25.1844 2.00000 10 -25.1711 2.00000 11 -25.0976 2.00000 12 -25.0355 2.00000 13 -24.6332 2.00000 14 -24.6213 2.00000 15 -24.3557 2.00000 16 -24.3548 2.00000 17 -24.2849 2.00000 18 -24.2788 2.00000 19 -24.1095 2.00000 20 -24.0903 2.00000 21 -23.9871 2.00000 22 -23.9490 2.00000 23 -23.2672 2.00000 24 -23.2602 2.00000 25 -23.1303 2.00000 26 -23.1237 2.00000 27 -22.1351 2.00000 28 -22.1337 2.00000 29 -21.8034 2.00000 30 -21.7945 2.00000 31 -21.4922 2.00000 32 -21.4546 2.00000 33 -21.2022 2.00000 34 -21.1479 2.00000 35 -20.2870 2.00000 36 -20.2584 2.00000 37 -20.2087 2.00000 38 -20.2007 2.00000 39 -20.0348 2.00000 40 -19.9838 2.00000 41 -14.6492 2.00000 42 -14.6387 2.00000 43 -14.3048 2.00000 44 -14.2912 2.00000 45 -13.6459 2.00000 46 -13.5670 2.00000 47 -13.3466 2.00000 48 -13.3319 2.00000 49 -13.0678 2.00000 50 -13.0646 2.00000 51 -12.9447 2.00000 52 -12.9031 2.00000 53 -12.6511 2.00000 54 -12.4883 2.00000 55 -11.7889 2.00000 56 -11.6671 2.00000 57 -11.5992 2.00000 58 -11.5713 2.00000 59 -11.3700 2.00000 60 -11.2711 2.00000 61 -11.2085 2.00000 62 -11.0609 2.00000 63 -10.9649 2.00000 64 -10.9104 2.00000 65 -10.7813 2.00000 66 -10.7374 2.00000 67 -10.7293 2.00000 68 -10.6719 2.00000 69 -10.5628 2.00000 70 -10.5059 2.00000 71 -10.1713 2.00000 72 -10.1200 2.00000 73 -10.0412 2.00000 74 -10.0145 2.00000 75 -9.9565 2.00000 76 -9.9038 2.00000 77 -9.9021 2.00000 78 -9.8413 2.00000 79 -9.7046 2.00000 80 -9.6539 2.00000 81 -9.6174 2.00000 82 -9.6049 2.00000 83 -9.4410 2.00000 84 -9.4302 2.00000 85 -9.0076 2.00000 86 -8.9819 2.00000 87 -8.7191 2.00000 88 -8.6201 2.00000 89 -8.5087 2.00000 90 -8.5003 2.00000 91 -8.4466 2.00000 92 -8.3634 2.00000 93 -8.2454 2.00000 94 -8.2113 2.00000 95 -8.1356 2.00000 96 -8.0520 2.00000 97 -8.0370 2.00000 98 -8.0255 2.00000 99 -8.0084 2.00000 100 -7.9962 2.00000 101 -7.9004 2.00000 102 -7.8825 2.00000 103 -7.7892 2.00000 104 -7.7521 2.00000 105 -7.7390 2.00000 106 -7.6982 2.00000 107 -7.6409 2.00000 108 -7.5738 2.00000 109 -7.5604 2.00000 110 -7.5298 2.00000 111 -7.4986 2.00000 112 -7.4557 2.00000 113 -7.4058 2.00000 114 -7.3335 2.00000 115 -7.1027 2.00000 116 -6.9889 2.00000 117 -6.8866 2.00000 118 -6.7581 2.00000 119 -6.7170 2.00000 120 -6.6916 2.00000 121 -6.6106 2.00000 122 -6.5577 2.00000 123 -6.4132 2.00000 124 -6.2634 2.00000 125 -6.2316 2.00000 126 -6.2181 2.00000 127 -6.1878 2.00000 128 -6.1340 2.00000 129 -6.0253 2.00000 130 -6.0149 2.00000 131 -5.9727 2.00000 132 -5.9562 2.00000 133 -5.3994 2.00000 134 -5.2892 2.00000 135 -5.2438 2.00000 136 -5.1734 2.00000 137 -4.9605 2.00000 138 -4.9429 2.00000 139 -4.8101 2.00000 140 -4.7793 2.00000 141 -4.4905 2.00000 142 -4.3950 2.00000 143 -4.3285 2.00000 144 -4.2654 2.00000 145 -4.1931 2.00000 146 -4.1641 2.00000 147 -3.8825 2.00000 148 -3.8636 2.00000 149 -3.7472 2.00000 150 -3.6760 2.00000 151 -3.6566 2.00000 152 -3.6356 2.00000 153 -3.4161 2.00000 154 -3.3808 2.00000 155 -2.3971 2.00000 156 -2.3433 2.00000 157 -2.1587 2.00000 158 -2.0927 2.00000 159 -1.8666 1.98860 160 -1.8550 1.97228 161 -1.0994 0.00000 162 -1.0020 0.00000 163 -0.0367 0.00000 164 0.0683 0.00000 165 0.7913 0.00000 166 0.9947 0.00000 167 1.4416 0.00000 168 1.5554 0.00000 169 1.8587 0.00000 170 1.8958 0.00000 171 2.0434 0.00000 172 2.0871 0.00000 173 2.5104 0.00000 174 2.5296 0.00000 175 2.6011 0.00000 176 2.7362 0.00000 177 2.8089 0.00000 178 2.8130 0.00000 179 2.9906 0.00000 180 3.0419 0.00000 181 3.1663 0.00000 182 3.1896 0.00000 183 3.2434 0.00000 184 3.2977 0.00000 185 3.3458 0.00000 186 3.3489 0.00000 187 3.6009 0.00000 188 3.6126 0.00000 189 3.6809 0.00000 190 3.7035 0.00000 191 3.8143 0.00000 192 3.8199 0.00000 193 4.0949 0.00000 194 4.1667 0.00000 195 4.2906 0.00000 196 4.3048 0.00000 197 4.4036 0.00000 198 4.4647 0.00000 199 4.5723 0.00000 200 4.6371 0.00000 201 4.7037 0.00000 202 4.8355 0.00000 203 4.8478 0.00000 204 4.9482 0.00000 205 4.9605 0.00000 206 4.9751 0.00000 207 5.0290 0.00000 208 5.1756 0.00000 209 5.2349 0.00000 210 5.3104 0.00000 211 5.4113 0.00000 212 5.4138 0.00000 213 5.4698 0.00000 214 5.5154 0.00000 215 5.5882 0.00000 216 5.6277 0.00000 217 5.6881 0.00000 218 5.6948 0.00000 219 5.7643 0.00000 220 5.8256 0.00000 221 5.8519 0.00000 222 5.8875 0.00000 223 5.9936 0.00000 224 5.9970 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.683 30.959 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.000 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.042 0.018 -0.002 0.005 -0.003 0.008 0.017 -0.011 -0.017 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.042 0.001 0.009 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.018 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.017 -0.001 -0.005 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.008 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.023 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289220 Edisp (eV): -5.28508 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78870.75370 79136.23314-85692.69828 -347.13341 453.66671 194.15135 Hartree 83644.67897 83936.26410-77993.04547 -150.01970 216.04367 137.70548 E(xc) -1470.20296 -1470.10953 -1473.40413 -0.92646 1.25371 0.38211 Local ************************159324.86448 452.24413 -616.91754 -327.73192 n-local -843.81636 -836.30817 -854.70860 -2.96245 1.61721 0.79346 augment 206.31363 209.88662 219.73425 2.90468 -3.47536 -0.15332 Kinetic 6057.08772 6093.50692 6259.44761 45.98334 -51.79185 -5.39812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71935 -6.66498 -5.83027 0.03852 0.07810 -0.01556 ------------------------------------------------------------------------------------- Total 3.28723 -2.21126 -2.90176 0.12865 0.47467 -0.26651 in kB 2.83755 -1.90877 -2.50481 0.11105 0.40974 -0.23005 external pressure = -0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 0.860E+00 0.147E+03 -.259E+01 -.504E+00 -.148E+03 -.664E+00 -.361E+00 0.144E+01 0.975E-03 -.666E-04 0.750E-02 0.327E+01 0.860E+00 0.147E+03 -.259E+01 -.504E+00 -.148E+03 -.664E+00 -.361E+00 0.144E+01 0.980E-03 -.874E-04 0.750E-02 0.520E+00 -.157E+01 -.276E+03 -.842E+00 0.101E+01 0.275E+03 0.322E+00 0.549E+00 0.110E+01 -.156E-03 0.198E-03 0.474E-02 0.520E+00 -.157E+01 -.276E+03 -.842E+00 0.101E+01 0.275E+03 0.322E+00 0.549E+00 0.110E+01 -.156E-03 0.198E-03 0.474E-02 -.812E+01 -.937E+01 -.291E+03 0.663E+01 0.109E+02 0.285E+03 0.161E+01 -.147E+01 0.547E+01 0.231E-02 0.236E-02 0.281E-01 0.631E+01 0.274E+01 0.992E+03 -.772E+01 -.545E+01 -.999E+03 0.147E+01 0.284E+01 0.624E+01 -.195E-02 -.546E-02 0.179E-01 -.812E+01 -.937E+01 -.291E+03 0.663E+01 0.109E+02 0.285E+03 0.161E+01 -.147E+01 0.547E+01 0.231E-02 0.236E-02 0.281E-01 0.631E+01 0.274E+01 0.992E+03 -.772E+01 -.545E+01 -.999E+03 0.147E+01 0.284E+01 0.624E+01 -.197E-02 -.539E-02 0.182E-01 -.184E+03 0.105E+03 -.184E+03 0.219E+03 -.126E+03 0.174E+03 -.350E+02 0.209E+02 0.100E+02 0.129E-02 0.120E-02 0.259E-01 0.212E+03 -.151E+03 0.112E+04 -.245E+03 0.178E+03 -.114E+04 0.331E+02 -.271E+02 0.172E+02 -.518E-02 0.340E-03 0.552E-02 -.184E+03 0.105E+03 -.184E+03 0.219E+03 -.126E+03 0.174E+03 -.350E+02 0.209E+02 0.100E+02 0.129E-02 0.120E-02 0.259E-01 0.212E+03 -.151E+03 0.112E+04 -.245E+03 0.178E+03 -.114E+04 0.331E+02 -.271E+02 0.172E+02 -.503E-02 0.176E-03 0.549E-02 -.303E+02 -.951E+02 -.845E+03 0.341E+02 0.107E+03 0.876E+03 -.380E+01 -.120E+02 -.315E+02 0.129E-02 0.820E-03 0.254E-01 -.111E+02 0.231E+03 0.126E+04 0.134E+02 -.273E+03 -.129E+04 -.232E+01 0.415E+02 0.341E+02 -.257E-03 -.988E-02 -.381E-02 -.303E+02 -.951E+02 -.845E+03 0.341E+02 0.107E+03 0.876E+03 -.380E+01 -.120E+02 -.315E+02 0.129E-02 0.819E-03 0.254E-01 -.111E+02 0.231E+03 0.126E+04 0.134E+02 -.273E+03 -.129E+04 -.232E+01 0.415E+02 0.341E+02 -.269E-03 -.996E-02 -.388E-02 0.998E+01 -.191E+03 0.581E+02 -.126E+02 0.229E+03 -.910E+02 0.262E+01 -.385E+02 0.329E+02 0.500E-03 0.132E-02 0.304E-01 0.597E+02 0.100E+03 0.485E+03 -.650E+02 -.113E+03 -.455E+03 0.521E+01 0.132E+02 -.297E+02 -.324E-02 -.305E-02 0.267E-01 0.998E+01 -.191E+03 0.581E+02 -.126E+02 0.229E+03 -.910E+02 0.262E+01 -.385E+02 0.329E+02 0.500E-03 0.131E-02 0.304E-01 0.597E+02 0.100E+03 0.485E+03 -.650E+02 -.113E+03 -.455E+03 0.521E+01 0.132E+02 -.297E+02 -.327E-02 -.312E-02 0.269E-01 0.173E+03 0.148E+03 -.258E+03 -.207E+03 -.175E+03 0.252E+03 0.335E+02 0.276E+02 0.586E+01 0.253E-02 0.290E-02 0.280E-01 -.236E+03 -.101E+03 0.104E+04 0.270E+03 0.120E+03 -.105E+04 -.343E+02 -.192E+02 0.770E+01 0.529E-02 0.309E-02 0.970E-02 0.173E+03 0.148E+03 -.258E+03 -.207E+03 -.175E+03 0.252E+03 0.335E+02 0.276E+02 0.586E+01 0.254E-02 0.291E-02 0.280E-01 -.236E+03 -.101E+03 0.104E+04 0.270E+03 0.120E+03 -.105E+04 -.343E+02 -.192E+02 0.770E+01 0.543E-02 0.325E-02 0.980E-02 -.114E+02 -.220E+02 0.214E+03 0.559E+00 0.219E+02 -.252E+03 0.108E+02 0.427E-01 0.378E+02 -.148E-02 -.267E-02 0.258E-01 0.169E+02 0.364E+02 0.591E+03 -.863E+01 -.476E+02 -.565E+03 -.828E+01 0.111E+02 -.264E+02 -.849E-03 -.198E-02 0.197E-01 -.114E+02 -.220E+02 0.214E+03 0.559E+00 0.219E+02 -.252E+03 0.108E+02 0.427E-01 0.378E+02 -.148E-02 -.269E-02 0.258E-01 0.169E+02 0.364E+02 0.591E+03 -.863E+01 -.476E+02 -.565E+03 -.828E+01 0.111E+02 -.264E+02 -.807E-03 -.207E-02 0.197E-01 -.375E+02 0.323E+02 0.777E+02 0.748E+02 -.391E+02 -.587E+02 -.373E+02 0.686E+01 -.191E+02 -.704E-02 0.715E-02 0.227E-01 0.502E+02 -.564E+02 0.757E+03 -.747E+02 0.652E+02 -.748E+03 0.244E+02 -.885E+01 -.946E+01 -.190E-02 0.666E-03 0.212E-01 -.375E+02 0.323E+02 0.777E+02 0.748E+02 -.391E+02 -.587E+02 -.373E+02 0.686E+01 -.191E+02 -.704E-02 0.716E-02 0.227E-01 0.502E+02 -.564E+02 0.757E+03 -.747E+02 0.652E+02 -.748E+03 0.244E+02 -.885E+01 -.946E+01 -.186E-02 0.782E-03 0.212E-01 0.542E+02 -.290E+02 0.176E+03 -.752E+02 0.408E+02 -.147E+03 0.210E+02 -.119E+02 -.296E+02 -.116E-02 -.280E-02 0.277E-01 -.584E+02 -.815E+01 0.512E+03 0.438E+02 -.607E+01 -.486E+03 0.146E+02 0.142E+02 -.255E+02 0.480E-02 -.145E-03 0.205E-01 0.542E+02 -.290E+02 0.176E+03 -.752E+02 0.408E+02 -.147E+03 0.210E+02 -.119E+02 -.296E+02 -.115E-02 -.280E-02 0.277E-01 -.584E+02 -.815E+01 0.512E+03 0.438E+02 -.607E+01 -.486E+03 0.146E+02 0.142E+02 -.255E+02 0.484E-02 -.139E-03 0.206E-01 0.765E+01 0.232E+00 -.747E+03 -.250E+02 0.837E+00 0.774E+03 0.174E+02 -.112E+01 -.272E+02 0.419E-02 -.340E-02 0.197E-01 0.200E+02 0.500E+01 -.108E+04 -.381E+02 0.136E+02 0.111E+04 0.181E+02 -.185E+02 -.272E+02 0.173E-02 -.339E-02 0.119E-01 0.765E+01 0.232E+00 -.747E+03 -.250E+02 0.837E+00 0.774E+03 0.174E+02 -.112E+01 -.272E+02 0.419E-02 -.340E-02 0.197E-01 0.200E+02 0.500E+01 -.108E+04 -.381E+02 0.136E+02 0.111E+04 0.181E+02 -.185E+02 -.272E+02 0.173E-02 -.339E-02 0.119E-01 0.225E+01 0.148E+01 -.798E+03 0.127E+02 0.106E+01 0.825E+03 -.150E+02 -.256E+01 -.270E+02 0.210E-02 0.288E-02 0.216E-01 -.321E+02 0.186E+02 -.107E+04 0.668E+02 -.104E+02 0.109E+04 -.347E+02 -.821E+01 -.168E+02 -.458E-02 0.648E-02 0.989E-02 0.225E+01 0.148E+01 -.798E+03 0.127E+02 0.106E+01 0.825E+03 -.150E+02 -.256E+01 -.270E+02 0.210E-02 0.288E-02 0.216E-01 -.321E+02 0.186E+02 -.107E+04 0.668E+02 -.104E+02 0.109E+04 -.347E+02 -.821E+01 -.168E+02 -.458E-02 0.648E-02 0.989E-02 -.261E+02 -.431E+02 -.109E+04 0.479E+02 0.537E+02 0.106E+04 -.217E+02 -.107E+02 0.347E+02 -.263E-02 -.178E-02 0.199E-02 0.443E+01 -.900E+01 -.414E+03 -.347E+01 0.201E+02 0.441E+03 -.965E+00 -.110E+02 -.262E+02 0.132E-02 0.133E-02 0.238E-01 -.261E+02 -.431E+02 -.109E+04 0.479E+02 0.537E+02 0.106E+04 -.217E+02 -.107E+02 0.347E+02 -.263E-02 -.178E-02 0.199E-02 0.443E+01 -.900E+01 -.414E+03 -.347E+01 0.201E+02 0.441E+03 -.965E+00 -.110E+02 -.262E+02 0.132E-02 0.133E-02 0.238E-01 0.132E+02 -.454E+02 -.305E+02 -.154E+02 0.511E+02 0.362E+02 0.218E+01 -.564E+01 -.570E+01 0.308E-03 -.117E-03 0.426E-02 0.183E+01 0.147E+02 0.175E+03 -.666E-01 -.177E+02 -.180E+03 -.178E+01 0.300E+01 0.481E+01 -.937E-03 0.916E-03 0.385E-02 0.132E+02 -.454E+02 -.305E+02 -.154E+02 0.511E+02 0.362E+02 0.218E+01 -.564E+01 -.570E+01 0.308E-03 -.119E-03 0.426E-02 0.183E+01 0.147E+02 0.175E+03 -.666E-01 -.177E+02 -.180E+03 -.178E+01 0.300E+01 0.481E+01 -.913E-03 0.884E-03 0.384E-02 -.466E+02 0.343E+02 -.135E+01 0.524E+02 -.391E+02 0.456E+01 -.581E+01 0.490E+01 -.318E+01 -.109E-03 0.168E-03 0.408E-02 0.391E+02 -.222E+02 0.129E+03 -.443E+02 0.272E+02 -.131E+03 0.517E+01 -.502E+01 0.185E+01 -.490E-03 0.162E-03 0.359E-02 -.466E+02 0.343E+02 -.135E+01 0.524E+02 -.391E+02 0.456E+01 -.581E+01 0.490E+01 -.318E+01 -.109E-03 0.165E-03 0.408E-02 0.391E+02 -.222E+02 0.129E+03 -.443E+02 0.272E+02 -.131E+03 0.517E+01 -.502E+01 0.185E+01 -.482E-03 0.139E-03 0.361E-02 0.519E+02 0.539E+02 0.492E+02 -.577E+02 -.595E+02 -.516E+02 0.576E+01 0.557E+01 0.233E+01 -.150E-02 -.925E-03 0.374E-02 -.367E+02 -.233E+02 0.115E+03 0.431E+02 0.271E+02 -.114E+03 -.632E+01 -.376E+01 -.483E+00 -.333E-03 -.230E-04 0.360E-02 0.519E+02 0.539E+02 0.492E+02 -.577E+02 -.595E+02 -.516E+02 0.576E+01 0.557E+01 0.233E+01 -.150E-02 -.921E-03 0.374E-02 -.367E+02 -.233E+02 0.115E+03 0.431E+02 0.271E+02 -.114E+03 -.632E+01 -.376E+01 -.483E+00 -.319E-03 -.399E-05 0.358E-02 0.318E+02 -.582E+02 0.261E+02 -.351E+02 0.653E+02 -.271E+02 0.336E+01 -.720E+01 0.102E+01 -.943E-03 0.120E-02 0.395E-02 -.986E+01 0.242E+02 0.191E+03 0.106E+02 -.298E+02 -.195E+03 -.708E+00 0.565E+01 0.456E+01 -.687E-04 0.215E-02 0.285E-02 0.318E+02 -.582E+02 0.261E+02 -.351E+02 0.653E+02 -.271E+02 0.336E+01 -.720E+01 0.102E+01 -.942E-03 0.120E-02 0.395E-02 -.986E+01 0.242E+02 0.191E+03 0.106E+02 -.298E+02 -.195E+03 -.708E+00 0.565E+01 0.456E+01 -.534E-04 0.220E-02 0.285E-02 -.679E+02 -.148E+02 0.693E+02 0.754E+02 0.156E+02 -.719E+02 -.745E+01 -.752E+00 0.264E+01 -.577E-03 0.774E-04 0.464E-02 -.191E+01 -.245E+01 0.160E+03 -.111E+01 0.293E+01 -.164E+03 0.303E+01 -.485E+00 0.455E+01 0.113E-02 -.234E-03 0.371E-02 -.679E+02 -.148E+02 0.693E+02 0.754E+02 0.156E+02 -.719E+02 -.745E+01 -.752E+00 0.264E+01 -.578E-03 0.741E-04 0.463E-02 -.191E+01 -.245E+01 0.160E+03 -.111E+01 0.293E+01 -.164E+03 0.303E+01 -.485E+00 0.455E+01 0.115E-02 -.231E-03 0.374E-02 0.301E+02 0.289E+02 0.824E+02 -.323E+02 -.330E+02 -.863E+02 0.225E+01 0.406E+01 0.389E+01 -.625E-04 -.901E-04 0.475E-02 -.607E+02 -.364E+02 0.111E+03 0.675E+02 0.406E+02 -.112E+03 -.679E+01 -.414E+01 0.144E+01 0.773E-03 0.194E-03 0.349E-02 0.301E+02 0.289E+02 0.824E+02 -.323E+02 -.330E+02 -.863E+02 0.225E+01 0.406E+01 0.389E+01 -.602E-04 -.858E-04 0.473E-02 -.607E+02 -.364E+02 0.111E+03 0.675E+02 0.406E+02 -.112E+03 -.679E+01 -.414E+01 0.144E+01 0.775E-03 0.199E-03 0.350E-02 0.432E+01 -.176E+02 -.431E+02 -.561E+01 0.217E+02 0.377E+02 0.128E+01 -.405E+01 0.538E+01 -.781E-04 0.195E-03 0.329E-02 0.156E+02 0.658E+02 -.153E+03 -.162E+02 -.732E+02 0.151E+03 0.567E+00 0.746E+01 0.201E+01 0.328E-03 0.390E-05 0.208E-02 0.432E+01 -.176E+02 -.431E+02 -.561E+01 0.217E+02 0.377E+02 0.128E+01 -.405E+01 0.538E+01 -.782E-04 0.195E-03 0.329E-02 0.156E+02 0.658E+02 -.153E+03 -.162E+02 -.732E+02 0.151E+03 0.567E+00 0.746E+01 0.201E+01 0.328E-03 0.400E-05 0.208E-02 -.493E+02 0.137E+02 -.996E+02 0.554E+02 -.176E+02 0.981E+02 -.614E+01 0.384E+01 0.154E+01 0.491E-03 -.541E-03 0.336E-02 -.486E+02 -.166E+02 -.143E+03 0.545E+02 0.188E+02 0.139E+03 -.593E+01 -.220E+01 0.351E+01 0.166E-03 0.223E-04 0.206E-02 -.493E+02 0.137E+02 -.996E+02 0.554E+02 -.176E+02 0.981E+02 -.614E+01 0.384E+01 0.154E+01 0.491E-03 -.542E-03 0.336E-02 -.486E+02 -.166E+02 -.143E+03 0.545E+02 0.188E+02 0.139E+03 -.593E+01 -.220E+01 0.351E+01 0.166E-03 0.222E-04 0.206E-02 0.423E+02 0.181E+02 -.109E+03 -.479E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.849E-04 -.726E-04 0.358E-02 0.718E+02 -.304E+02 -.190E+03 -.794E+02 0.338E+02 0.190E+03 0.756E+01 -.334E+01 -.623E+00 0.268E-03 0.232E-03 0.955E-03 0.423E+02 0.181E+02 -.109E+03 -.479E+02 -.221E+02 0.108E+03 0.559E+01 0.398E+01 0.149E+01 -.850E-04 -.724E-04 0.358E-02 0.718E+02 -.304E+02 -.190E+03 -.794E+02 0.338E+02 0.190E+03 0.756E+01 -.334E+01 -.623E+00 0.268E-03 0.232E-03 0.955E-03 -.337E+01 -.157E+02 -.498E+02 0.440E+01 0.197E+02 0.445E+02 -.105E+01 -.397E+01 0.534E+01 -.459E-04 -.566E-03 0.478E-02 0.508E+00 0.536E+02 -.135E+03 -.167E+01 -.599E+02 0.132E+03 0.117E+01 0.631E+01 0.357E+01 -.151E-03 0.294E-04 0.177E-02 -.337E+01 -.157E+02 -.498E+02 0.440E+01 0.197E+02 0.445E+02 -.105E+01 -.397E+01 0.534E+01 -.460E-04 -.566E-03 0.478E-02 0.508E+00 0.536E+02 -.135E+03 -.167E+01 -.599E+02 0.132E+03 0.117E+01 0.631E+01 0.357E+01 -.151E-03 0.294E-04 0.177E-02 0.675E+02 -.430E+02 -.216E+03 -.743E+02 0.472E+02 0.219E+03 0.677E+01 -.416E+01 -.295E+01 0.670E-03 -.626E-03 -.106E-02 0.377E+02 0.486E+01 -.484E+01 -.443E+02 -.592E+01 0.602E+00 0.661E+01 0.103E+01 0.421E+01 0.817E-04 -.206E-04 0.428E-02 0.675E+02 -.430E+02 -.216E+03 -.743E+02 0.472E+02 0.219E+03 0.677E+01 -.416E+01 -.295E+01 0.670E-03 -.626E-03 -.106E-02 0.377E+02 0.486E+01 -.484E+01 -.443E+02 -.592E+01 0.602E+00 0.661E+01 0.103E+01 0.421E+01 0.818E-04 -.203E-04 0.428E-02 -.264E+02 0.520E+02 -.242E+03 0.290E+02 -.576E+02 0.247E+03 -.259E+01 0.568E+01 -.557E+01 -.317E-03 0.684E-03 -.187E-02 -.326E+02 0.207E+02 -.732E+01 0.390E+02 -.233E+02 0.331E+01 -.632E+01 0.255E+01 0.395E+01 -.483E-03 0.314E-03 0.434E-02 -.264E+02 0.520E+02 -.242E+03 0.290E+02 -.576E+02 0.247E+03 -.259E+01 0.568E+01 -.557E+01 -.317E-03 0.684E-03 -.187E-02 -.326E+02 0.207E+02 -.732E+01 0.390E+02 -.233E+02 0.331E+01 -.632E+01 0.255E+01 0.395E+01 -.483E-03 0.314E-03 0.434E-02 ----------------------------------------------------------------------------------------------- 0.191E+02 0.464E+02 0.122E+03 -.618E-12 0.700E-12 -.320E-11 -.191E+02 -.464E+02 -.123E+03 -.765E-02 -.159E-02 0.101E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19928 -0.10193 15.12575 0.028123 0.004189 -0.004358 3.40596 4.84837 15.12575 0.028123 0.004189 -0.004358 6.96532 9.12230 21.19379 -0.006153 -0.025309 -0.017685 3.36008 4.17200 21.19379 -0.006153 -0.025309 -0.017685 3.19858 8.17883 18.94980 0.126918 0.028503 -0.094589 3.81915 1.56183 12.61944 0.063859 0.121827 -0.020597 6.80381 3.22854 18.94980 0.126918 0.028503 -0.094589 0.21391 6.51213 12.61944 0.063859 0.121827 -0.020597 0.84531 2.43776 18.73697 -0.038324 0.023333 0.009918 6.34028 7.47454 12.33439 -0.002805 -0.024127 0.033812 4.45055 7.38805 18.73697 -0.038324 0.023333 0.009918 2.73504 2.52425 12.33439 -0.002805 -0.024127 0.033812 3.29343 8.79263 20.38014 -0.008033 -0.012109 0.034294 3.88124 0.42726 11.73372 -0.024074 -0.042215 -0.023924 6.89867 3.84233 20.38014 -0.008033 -0.012109 0.034294 0.27600 5.37755 11.73372 -0.024074 -0.042215 -0.023924 3.06047 9.26699 18.00786 -0.005565 -0.046161 0.042539 3.58967 1.01624 14.08151 -0.008173 -0.010996 -0.001372 6.66570 4.31670 18.00786 -0.005565 -0.046161 0.042539 -0.01556 5.96654 14.08151 -0.008173 -0.010996 -0.001372 2.05038 7.24210 18.95590 -0.055752 -0.021494 -0.000551 5.13614 2.31038 12.69278 -0.026974 -0.005495 0.029625 5.65561 2.29181 18.95590 -0.055752 -0.021494 -0.000551 1.53091 7.26068 12.69278 -0.026974 -0.005495 0.029625 1.20591 0.69818 16.47313 -0.026105 -0.027170 -0.040356 5.39229 8.85415 14.25342 0.016030 -0.030398 -0.035450 4.81114 5.64847 16.47313 -0.026105 -0.027170 -0.040356 1.78706 3.90385 14.25342 0.016030 -0.030398 -0.035450 1.93776 5.13076 16.72036 -0.024208 0.050323 -0.014589 4.86235 4.67661 13.80508 -0.068145 -0.085027 -0.041111 5.54299 0.18046 16.72036 -0.024208 0.050323 -0.014589 1.25711 9.62690 13.80508 -0.068145 -0.085027 -0.041111 0.52340 7.77141 15.86460 -0.016556 -0.010965 0.006907 6.64077 1.92771 14.68593 -0.008097 0.009772 -0.058875 4.12864 2.82111 15.86460 -0.016556 -0.010965 0.006907 3.03553 6.87800 14.68593 -0.008097 0.009772 -0.058875 1.24899 0.63970 20.59640 -0.030047 -0.069330 0.027702 1.30928 7.90698 21.93473 0.009040 0.023701 0.030279 4.85422 5.58999 20.59640 -0.030047 -0.069330 0.027702 4.91451 2.95669 21.93473 0.009040 0.023701 0.030279 1.76213 5.43311 20.77987 -0.024368 -0.023516 0.017566 1.96181 2.81263 22.08168 -0.020067 -0.001400 0.002095 5.36736 0.48282 20.77987 -0.024368 -0.023516 0.017566 5.56705 7.76292 22.08168 -0.020067 -0.001400 0.002095 3.46475 5.08000 23.13356 0.078406 -0.084496 0.044206 3.26434 3.25392 19.42649 -0.005765 0.064073 0.047173 7.06999 0.12970 23.13356 0.078406 -0.084496 0.044206 6.86957 8.20421 19.42649 -0.005765 0.064073 0.047173 0.96124 1.34605 17.15830 -0.010535 0.018402 0.010492 5.70789 8.33453 13.41168 -0.013166 0.019719 0.039291 4.56648 6.29634 17.15830 -0.010535 0.018402 0.010492 2.10266 3.38423 13.41168 -0.013166 0.019719 0.039291 1.89026 0.12610 16.87320 -0.008899 0.021996 0.015609 4.70461 9.53153 13.99345 0.020001 -0.027471 -0.008435 5.49550 5.07640 16.87320 -0.008899 0.021996 0.015609 1.09937 4.58124 13.99345 0.020001 -0.027471 -0.008435 1.25117 4.49435 16.44367 -0.011054 0.023809 -0.002176 5.72513 5.17353 13.86461 0.052527 0.039347 0.016500 4.85641 9.44465 16.44367 -0.011054 0.023809 -0.002176 2.11990 0.22324 13.86461 0.052527 0.039347 0.016500 1.50668 6.00776 16.58549 0.026450 -0.049150 0.032321 4.97478 3.89329 13.18979 -0.001481 0.038642 0.023037 5.11192 1.05747 16.58549 0.026450 -0.049150 0.032321 1.36954 8.84359 13.18979 -0.001481 0.038642 0.023037 1.44922 7.86056 15.53269 -0.007789 -0.019475 -0.015348 6.06145 2.03397 13.81742 -0.005949 -0.021815 0.028752 5.05445 2.91026 15.53269 -0.007789 -0.019475 -0.015348 2.45621 6.98426 13.81742 -0.005949 -0.021815 0.028752 0.16642 7.07686 15.18090 0.018213 0.017775 0.004212 0.25400 2.43147 14.50158 0.033723 -0.010699 0.012613 3.77165 2.12657 15.18090 0.018213 0.017775 0.004212 3.85924 7.38177 14.50158 0.033723 -0.010699 0.012613 1.06822 1.23688 19.79688 -0.019844 -0.000520 -0.017162 1.24417 6.95474 21.66589 -0.003240 0.006880 -0.019806 4.67345 6.18718 19.79688 -0.019844 -0.000520 -0.017162 4.84940 2.00444 21.66589 -0.003240 0.006880 -0.019806 2.07493 0.12115 20.37740 -0.009130 -0.019059 0.020979 2.12953 8.20035 21.43546 0.001064 0.013103 -0.008122 5.68016 5.07145 20.37740 -0.009130 -0.019059 0.020979 5.73477 3.25006 21.43546 0.001064 0.013103 -0.008122 0.96123 4.86277 20.55483 -0.015689 0.005100 -0.005272 1.06834 3.19797 22.14802 0.044543 0.010604 -0.062862 4.56646 -0.08753 20.55483 -0.015689 0.005100 -0.005272 4.67358 8.14827 22.14802 0.044543 0.010604 -0.062862 1.91305 6.03476 19.97328 0.006262 0.023223 -0.000447 1.78547 1.95946 21.58516 0.023804 0.015578 0.009251 5.51829 1.08447 19.97328 0.006262 0.023223 -0.000447 5.39070 6.90975 21.58516 0.023804 0.015578 0.009251 2.68625 5.53654 23.49135 -0.056197 0.055608 0.035990 2.44346 3.11903 18.89568 -0.017624 -0.015406 0.009451 6.29148 0.58624 23.49135 -0.056197 0.055608 0.035990 6.04869 8.06932 18.89568 -0.017624 -0.015406 0.009451 0.13684 -0.52599 23.80045 -0.026729 0.057149 -0.064209 0.44677 7.88130 18.92604 0.057578 -0.008850 -0.027318 3.74207 4.42431 23.80045 -0.026729 0.057149 -0.064209 4.05200 2.93100 18.92604 0.057578 -0.008850 -0.027318 ----------------------------------------------------------------------------------- total drift: 0.001107 -0.003371 0.015423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6392953999 eV energy without entropy= -504.6328172750 energy(sigma->0) = -504.63605634 d Force = 0.1279184E-02[ 0.120E-02, 0.136E-02] d Energy = 0.1289321E-02-0.101E-04 d Force = 0.3197025E+01[ 0.321E+01, 0.319E+01] d Ewald = 0.3197027E+01-0.215E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001289 1 .order -0.001279 -0.001358 -0.001201 (g-gl).g = 0.220E-01 g.g = 0.190E-01 gl.gl = 0.111E-01 g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho =-0.906E-03 gamma = 1.98568 trial = 0.07912 opt step = 0.31649 (harmonic = 0.68528) maximal distance =0.01147957 next E = -504.643885 (d E = -0.00588) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1071278E-01 (-0.6506755E+00) number of electron 320.0000021 magnetization augmentation part 24.2855344 magnetization free energy = -0.499343514352E+03 energy without entropy= -0.499337493681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1198645E-01 (-0.1278372E-01) number of electron 320.0000021 magnetization augmentation part 24.2853476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 0.9408 free energy = -0.499355500799E+03 energy without entropy= -0.499348992603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5893510E-03 (-0.2008003E-03) number of electron 320.0000021 magnetization augmentation part 24.2867803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 1.0107 1.9079 free energy = -0.499354911448E+03 energy without entropy= -0.499348967909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5668718E-04 (-0.1842919E-03) number of electron 320.0000021 magnetization augmentation part 24.2821009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 2.1021 0.9373 0.6721 free energy = -0.499354854760E+03 energy without entropy= -0.499347075164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2939132E-04 (-0.4216013E-04) number of electron 320.0000021 magnetization augmentation part 24.2881573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 2.2948 1.0126 1.0126 0.3957 free energy = -0.499354825369E+03 energy without entropy= -0.499349463922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3579332E-04 (-0.1261377E-04) number of electron 320.0000021 magnetization augmentation part 24.2857521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 2.4277 1.0752 1.0752 0.7604 0.3985 free energy = -0.499354789576E+03 energy without entropy= -0.499348462524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2862100E-05 (-0.2494557E-05) number of electron 320.0000021 magnetization augmentation part 24.2857521 magnetization free energy = -0.499354792438E+03 energy without entropy= -0.499348575496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5644 2 -41.5644 3 -44.6385 4 -44.6385 5 -99.9600 6 -95.9555 7 -99.9600 8 -95.9555 9 -79.7381 10 -75.6142 11 -79.7381 12 -75.6142 13 -79.9982 14 -75.2347 15 -79.9982 16 -75.2346 17 -79.2864 18 -76.1216 19 -79.2864 20 -76.1216 21 -79.6442 22 -75.8748 23 -79.6442 24 -75.8748 25 -78.4135 26 -77.0216 27 -78.4135 28 -77.0216 29 -78.5027 30 -76.5697 31 -78.5027 32 -76.5697 33 -77.5146 34 -77.2601 35 -77.5146 36 -77.2601 37 -80.6912 38 -80.6990 39 -80.6912 40 -80.6990 41 -80.6037 42 -80.8054 43 -80.6037 44 -80.8054 45 -81.7477 46 -79.9007 47 -81.7477 48 -79.9007 49 -42.3501 50 -39.4188 51 -42.3501 52 -39.4188 53 -42.1787 54 -40.3001 55 -42.1787 56 -40.3001 57 -42.3505 58 -39.8394 59 -42.3505 60 -39.8394 61 -42.0257 62 -39.6774 63 -42.0257 64 -39.6773 65 -41.2781 66 -39.5571 67 -41.2781 68 -39.5571 69 -40.0552 70 -40.9982 71 -40.0552 72 -40.9982 73 -43.5392 74 -44.2119 75 -43.5392 76 -44.2119 77 -43.9766 78 -43.9526 79 -43.9766 80 -43.9526 81 -43.7169 82 -44.8200 83 -43.7169 84 -44.8200 85 -43.4480 86 -43.9069 87 -43.4480 88 -43.9069 89 -45.6403 90 -43.2675 91 -45.6403 92 -43.2675 93 -45.5166 94 -43.2172 95 -45.5166 96 -43.2172 E-fermi : -1.7727 XC(G=0): -4.2979 alpha+bet : -3.1374 Fermi energy: -1.7726641852 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4087 2.00000 2 -28.3906 2.00000 3 -26.4495 2.00000 4 -26.4415 2.00000 5 -25.6885 2.00000 6 -25.6189 2.00000 7 -25.5004 2.00000 8 -25.4495 2.00000 9 -25.3514 2.00000 10 -25.1562 2.00000 11 -25.0369 2.00000 12 -25.0221 2.00000 13 -24.5822 2.00000 14 -24.5806 2.00000 15 -24.3609 2.00000 16 -24.3393 2.00000 17 -24.2457 2.00000 18 -24.2334 2.00000 19 -24.2309 2.00000 20 -24.2156 2.00000 21 -24.0502 2.00000 22 -23.9420 2.00000 23 -23.2679 2.00000 24 -23.2460 2.00000 25 -23.1383 2.00000 26 -23.1357 2.00000 27 -22.1450 2.00000 28 -22.1444 2.00000 29 -21.7609 2.00000 30 -21.7555 2.00000 31 -21.5421 2.00000 32 -21.4564 2.00000 33 -21.2357 2.00000 34 -21.1384 2.00000 35 -20.2973 2.00000 36 -20.2429 2.00000 37 -20.1977 2.00000 38 -20.1680 2.00000 39 -20.0548 2.00000 40 -19.9798 2.00000 41 -14.7364 2.00000 42 -14.3290 2.00000 43 -14.2939 2.00000 44 -14.2894 2.00000 45 -13.7705 2.00000 46 -13.6415 2.00000 47 -13.3258 2.00000 48 -13.2387 2.00000 49 -13.0842 2.00000 50 -12.9530 2.00000 51 -12.8948 2.00000 52 -12.7603 2.00000 53 -12.7003 2.00000 54 -12.5927 2.00000 55 -11.9972 2.00000 56 -11.7961 2.00000 57 -11.6211 2.00000 58 -11.5082 2.00000 59 -11.5021 2.00000 60 -11.3660 2.00000 61 -11.3047 2.00000 62 -11.1071 2.00000 63 -10.9976 2.00000 64 -10.9361 2.00000 65 -10.8039 2.00000 66 -10.7846 2.00000 67 -10.6598 2.00000 68 -10.5999 2.00000 69 -10.4812 2.00000 70 -10.4617 2.00000 71 -10.3363 2.00000 72 -10.1677 2.00000 73 -10.0589 2.00000 74 -10.0013 2.00000 75 -9.9874 2.00000 76 -9.9588 2.00000 77 -9.9011 2.00000 78 -9.7404 2.00000 79 -9.7019 2.00000 80 -9.6933 2.00000 81 -9.6619 2.00000 82 -9.5475 2.00000 83 -9.5216 2.00000 84 -9.3991 2.00000 85 -9.1232 2.00000 86 -8.7964 2.00000 87 -8.6677 2.00000 88 -8.6110 2.00000 89 -8.5314 2.00000 90 -8.4210 2.00000 91 -8.4013 2.00000 92 -8.3448 2.00000 93 -8.3437 2.00000 94 -8.2830 2.00000 95 -8.1233 2.00000 96 -8.1221 2.00000 97 -8.0603 2.00000 98 -8.0190 2.00000 99 -7.9476 2.00000 100 -7.8905 2.00000 101 -7.8741 2.00000 102 -7.8292 2.00000 103 -7.7998 2.00000 104 -7.7492 2.00000 105 -7.7488 2.00000 106 -7.7370 2.00000 107 -7.7138 2.00000 108 -7.6319 2.00000 109 -7.6280 2.00000 110 -7.5704 2.00000 111 -7.5469 2.00000 112 -7.4343 2.00000 113 -7.4124 2.00000 114 -7.2398 2.00000 115 -7.0581 2.00000 116 -6.8953 2.00000 117 -6.8008 2.00000 118 -6.7350 2.00000 119 -6.7009 2.00000 120 -6.6917 2.00000 121 -6.6599 2.00000 122 -6.6560 2.00000 123 -6.4613 2.00000 124 -6.4150 2.00000 125 -6.2427 2.00000 126 -6.1920 2.00000 127 -6.0873 2.00000 128 -6.0646 2.00000 129 -6.0264 2.00000 130 -5.9721 2.00000 131 -5.9361 2.00000 132 -5.8775 2.00000 133 -5.3459 2.00000 134 -5.2921 2.00000 135 -5.2715 2.00000 136 -5.1965 2.00000 137 -5.0034 2.00000 138 -4.9499 2.00000 139 -4.8110 2.00000 140 -4.6908 2.00000 141 -4.4759 2.00000 142 -4.4243 2.00000 143 -4.3593 2.00000 144 -4.2400 2.00000 145 -4.2003 2.00000 146 -4.1011 2.00000 147 -3.8685 2.00000 148 -3.8457 2.00000 149 -3.7289 2.00000 150 -3.7259 2.00000 151 -3.6227 2.00000 152 -3.6084 2.00000 153 -3.4728 2.00000 154 -3.3726 2.00000 155 -2.4037 2.00000 156 -2.3411 2.00000 157 -2.1733 2.00000 158 -2.0732 2.00000 159 -1.8665 1.99206 160 -1.8375 1.93347 161 -1.7320 0.25050 162 -0.5350 0.00000 163 -0.0581 0.00000 164 0.0981 0.00000 165 0.6663 0.00000 166 1.0581 0.00000 167 1.4703 0.00000 168 1.6614 0.00000 169 1.8084 0.00000 170 1.8896 0.00000 171 1.9961 0.00000 172 2.1577 0.00000 173 2.4524 0.00000 174 2.4659 0.00000 175 2.6962 0.00000 176 2.7152 0.00000 177 2.8216 0.00000 178 2.9012 0.00000 179 2.9108 0.00000 180 3.0300 0.00000 181 3.0307 0.00000 182 3.1282 0.00000 183 3.1936 0.00000 184 3.2014 0.00000 185 3.2977 0.00000 186 3.4509 0.00000 187 3.5170 0.00000 188 3.6435 0.00000 189 3.6879 0.00000 190 3.7724 0.00000 191 3.8568 0.00000 192 3.9659 0.00000 193 4.0072 0.00000 194 4.1477 0.00000 195 4.1597 0.00000 196 4.2247 0.00000 197 4.3164 0.00000 198 4.3338 0.00000 199 4.4665 0.00000 200 4.5111 0.00000 201 4.6904 0.00000 202 4.7061 0.00000 203 4.9161 0.00000 204 4.9483 0.00000 205 5.0572 0.00000 206 5.1494 0.00000 207 5.1706 0.00000 208 5.2320 0.00000 209 5.2383 0.00000 210 5.3481 0.00000 211 5.3654 0.00000 212 5.4385 0.00000 213 5.4981 0.00000 214 5.5752 0.00000 215 5.6437 0.00000 216 5.6649 0.00000 217 5.7094 0.00000 218 5.7440 0.00000 219 5.7700 0.00000 220 5.8800 0.00000 221 5.9339 0.00000 222 5.9359 0.00000 223 5.9905 0.00000 224 6.0386 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4018 2.00000 2 -28.3928 2.00000 3 -26.4473 2.00000 4 -26.4433 2.00000 5 -25.6736 2.00000 6 -25.6391 2.00000 7 -25.4907 2.00000 8 -25.4647 2.00000 9 -25.3048 2.00000 10 -25.2050 2.00000 11 -25.0452 2.00000 12 -25.0374 2.00000 13 -24.6390 2.00000 14 -24.6271 2.00000 15 -24.3547 2.00000 16 -24.3439 2.00000 17 -24.2990 2.00000 18 -24.2866 2.00000 19 -24.1219 2.00000 20 -24.0954 2.00000 21 -24.0145 2.00000 22 -23.9414 2.00000 23 -23.2656 2.00000 24 -23.2547 2.00000 25 -23.1360 2.00000 26 -23.1344 2.00000 27 -22.1422 2.00000 28 -22.1417 2.00000 29 -21.7862 2.00000 30 -21.7857 2.00000 31 -21.4996 2.00000 32 -21.4555 2.00000 33 -21.2047 2.00000 34 -21.1594 2.00000 35 -20.2772 2.00000 36 -20.2465 2.00000 37 -20.2068 2.00000 38 -20.1952 2.00000 39 -20.0280 2.00000 40 -19.9910 2.00000 41 -14.7221 2.00000 42 -14.5403 2.00000 43 -14.3074 2.00000 44 -14.2986 2.00000 45 -13.7704 2.00000 46 -13.6902 2.00000 47 -13.2843 2.00000 48 -13.2251 2.00000 49 -13.0654 2.00000 50 -13.0225 2.00000 51 -12.9697 2.00000 52 -12.8767 2.00000 53 -12.6441 2.00000 54 -12.4725 2.00000 55 -11.9233 2.00000 56 -11.8634 2.00000 57 -11.5264 2.00000 58 -11.4784 2.00000 59 -11.3385 2.00000 60 -11.2570 2.00000 61 -11.2112 2.00000 62 -11.1048 2.00000 63 -10.9550 2.00000 64 -10.9309 2.00000 65 -10.7776 2.00000 66 -10.6957 2.00000 67 -10.6896 2.00000 68 -10.6742 2.00000 69 -10.5282 2.00000 70 -10.5150 2.00000 71 -10.2458 2.00000 72 -10.1388 2.00000 73 -10.1005 2.00000 74 -9.9983 2.00000 75 -9.9420 2.00000 76 -9.9192 2.00000 77 -9.8989 2.00000 78 -9.8894 2.00000 79 -9.7232 2.00000 80 -9.6913 2.00000 81 -9.6377 2.00000 82 -9.5470 2.00000 83 -9.4693 2.00000 84 -9.3691 2.00000 85 -9.0741 2.00000 86 -8.8165 2.00000 87 -8.7529 2.00000 88 -8.6300 2.00000 89 -8.5280 2.00000 90 -8.4442 2.00000 91 -8.4079 2.00000 92 -8.4050 2.00000 93 -8.2632 2.00000 94 -8.2413 2.00000 95 -8.0838 2.00000 96 -8.0791 2.00000 97 -8.0451 2.00000 98 -8.0382 2.00000 99 -8.0150 2.00000 100 -8.0010 2.00000 101 -7.9300 2.00000 102 -7.9263 2.00000 103 -7.8369 2.00000 104 -7.8006 2.00000 105 -7.7194 2.00000 106 -7.6853 2.00000 107 -7.6560 2.00000 108 -7.6354 2.00000 109 -7.5771 2.00000 110 -7.5549 2.00000 111 -7.5283 2.00000 112 -7.4807 2.00000 113 -7.3935 2.00000 114 -7.3698 2.00000 115 -6.9853 2.00000 116 -6.9542 2.00000 117 -6.7846 2.00000 118 -6.7561 2.00000 119 -6.7152 2.00000 120 -6.7105 2.00000 121 -6.6421 2.00000 122 -6.6050 2.00000 123 -6.3543 2.00000 124 -6.3501 2.00000 125 -6.2369 2.00000 126 -6.2286 2.00000 127 -6.1993 2.00000 128 -6.0878 2.00000 129 -6.0350 2.00000 130 -6.0222 2.00000 131 -5.9825 2.00000 132 -5.9700 2.00000 133 -5.3679 2.00000 134 -5.3220 2.00000 135 -5.2608 2.00000 136 -5.2000 2.00000 137 -4.9809 2.00000 138 -4.9487 2.00000 139 -4.8011 2.00000 140 -4.7422 2.00000 141 -4.4580 2.00000 142 -4.4455 2.00000 143 -4.3017 2.00000 144 -4.2535 2.00000 145 -4.2031 2.00000 146 -4.1705 2.00000 147 -3.8741 2.00000 148 -3.8691 2.00000 149 -3.7114 2.00000 150 -3.6988 2.00000 151 -3.6305 2.00000 152 -3.6295 2.00000 153 -3.4373 2.00000 154 -3.3869 2.00000 155 -2.3768 2.00000 156 -2.3469 2.00000 157 -2.1447 2.00000 158 -2.0954 2.00000 159 -1.8661 1.99178 160 -1.8520 1.97521 161 -1.3824 0.00000 162 -0.6421 0.00000 163 0.0998 0.00000 164 0.2300 0.00000 165 0.5098 0.00000 166 0.9645 0.00000 167 1.2659 0.00000 168 1.5227 0.00000 169 1.6616 0.00000 170 1.8200 0.00000 171 2.1259 0.00000 172 2.2971 0.00000 173 2.4094 0.00000 174 2.4730 0.00000 175 2.6175 0.00000 176 2.7056 0.00000 177 2.7628 0.00000 178 2.8805 0.00000 179 3.0772 0.00000 180 3.1176 0.00000 181 3.1977 0.00000 182 3.2156 0.00000 183 3.3103 0.00000 184 3.3283 0.00000 185 3.3348 0.00000 186 3.4260 0.00000 187 3.4269 0.00000 188 3.6440 0.00000 189 3.7422 0.00000 190 3.7948 0.00000 191 3.8536 0.00000 192 3.9835 0.00000 193 4.0629 0.00000 194 4.1225 0.00000 195 4.1333 0.00000 196 4.3727 0.00000 197 4.4423 0.00000 198 4.5090 0.00000 199 4.5375 0.00000 200 4.6632 0.00000 201 4.7109 0.00000 202 4.7281 0.00000 203 4.8259 0.00000 204 4.8838 0.00000 205 4.8938 0.00000 206 5.0024 0.00000 207 5.0560 0.00000 208 5.1525 0.00000 209 5.1720 0.00000 210 5.3432 0.00000 211 5.3842 0.00000 212 5.4323 0.00000 213 5.4652 0.00000 214 5.5154 0.00000 215 5.5839 0.00000 216 5.5845 0.00000 217 5.6508 0.00000 218 5.7924 0.00000 219 5.8022 0.00000 220 5.8755 0.00000 221 5.9210 0.00000 222 5.9481 0.00000 223 5.9900 0.00000 224 6.0305 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.3997 2.00000 2 -28.3997 2.00000 3 -26.4455 2.00000 4 -26.4455 2.00000 5 -25.6480 2.00000 6 -25.6480 2.00000 7 -25.5138 2.00000 8 -25.5138 2.00000 9 -25.1928 2.00000 10 -25.1928 2.00000 11 -25.0615 2.00000 12 -25.0615 2.00000 13 -24.5811 2.00000 14 -24.5811 2.00000 15 -24.3502 2.00000 16 -24.3502 2.00000 17 -24.2379 2.00000 18 -24.2379 2.00000 19 -24.2257 2.00000 20 -24.2257 2.00000 21 -23.9910 2.00000 22 -23.9910 2.00000 23 -23.2571 2.00000 24 -23.2571 2.00000 25 -23.1375 2.00000 26 -23.1375 2.00000 27 -22.1447 2.00000 28 -22.1447 2.00000 29 -21.7593 2.00000 30 -21.7593 2.00000 31 -21.4972 2.00000 32 -21.4972 2.00000 33 -21.1910 2.00000 34 -21.1910 2.00000 35 -20.2659 2.00000 36 -20.2658 2.00000 37 -20.1828 2.00000 38 -20.1827 2.00000 39 -20.0183 2.00000 40 -20.0183 2.00000 41 -14.5798 2.00000 42 -14.5798 2.00000 43 -14.3038 2.00000 44 -14.3038 2.00000 45 -13.5225 2.00000 46 -13.5225 2.00000 47 -13.3778 2.00000 48 -13.3778 2.00000 49 -13.0147 2.00000 50 -13.0147 2.00000 51 -12.8507 2.00000 52 -12.8507 2.00000 53 -12.7226 2.00000 54 -12.7226 2.00000 55 -11.8064 2.00000 56 -11.8064 2.00000 57 -11.5641 2.00000 58 -11.5641 2.00000 59 -11.3978 2.00000 60 -11.3978 2.00000 61 -11.2749 2.00000 62 -11.2749 2.00000 63 -10.9218 2.00000 64 -10.9218 2.00000 65 -10.7471 2.00000 66 -10.7471 2.00000 67 -10.6764 2.00000 68 -10.6764 2.00000 69 -10.6163 2.00000 70 -10.6163 2.00000 71 -10.2117 2.00000 72 -10.2117 2.00000 73 -9.9961 2.00000 74 -9.9961 2.00000 75 -9.9372 2.00000 76 -9.9372 2.00000 77 -9.7711 2.00000 78 -9.7711 2.00000 79 -9.6989 2.00000 80 -9.6989 2.00000 81 -9.6524 2.00000 82 -9.6524 2.00000 83 -9.4830 2.00000 84 -9.4830 2.00000 85 -8.9383 2.00000 86 -8.9383 2.00000 87 -8.6231 2.00000 88 -8.6231 2.00000 89 -8.4880 2.00000 90 -8.4880 2.00000 91 -8.3687 2.00000 92 -8.3687 2.00000 93 -8.3470 2.00000 94 -8.3470 2.00000 95 -8.0998 2.00000 96 -8.0998 2.00000 97 -8.0324 2.00000 98 -8.0324 2.00000 99 -7.9490 2.00000 100 -7.9490 2.00000 101 -7.8832 2.00000 102 -7.8832 2.00000 103 -7.7638 2.00000 104 -7.7638 2.00000 105 -7.7044 2.00000 106 -7.7044 2.00000 107 -7.6364 2.00000 108 -7.6364 2.00000 109 -7.5663 2.00000 110 -7.5663 2.00000 111 -7.4844 2.00000 112 -7.4844 2.00000 113 -7.3685 2.00000 114 -7.3685 2.00000 115 -7.0397 2.00000 116 -7.0397 2.00000 117 -6.8097 2.00000 118 -6.8097 2.00000 119 -6.7380 2.00000 120 -6.7380 2.00000 121 -6.5996 2.00000 122 -6.5996 2.00000 123 -6.3961 2.00000 124 -6.3961 2.00000 125 -6.1601 2.00000 126 -6.1601 2.00000 127 -6.0934 2.00000 128 -6.0934 2.00000 129 -6.0350 2.00000 130 -6.0350 2.00000 131 -5.9085 2.00000 132 -5.9085 2.00000 133 -5.2877 2.00000 134 -5.2877 2.00000 135 -5.2412 2.00000 136 -5.2412 2.00000 137 -4.9838 2.00000 138 -4.9838 2.00000 139 -4.7433 2.00000 140 -4.7433 2.00000 141 -4.4377 2.00000 142 -4.4377 2.00000 143 -4.2840 2.00000 144 -4.2840 2.00000 145 -4.1963 2.00000 146 -4.1963 2.00000 147 -3.8656 2.00000 148 -3.8656 2.00000 149 -3.6956 2.00000 150 -3.6956 2.00000 151 -3.6505 2.00000 152 -3.6505 2.00000 153 -3.4149 2.00000 154 -3.4149 2.00000 155 -2.3653 2.00000 156 -2.3653 2.00000 157 -2.1231 2.00000 158 -2.1231 2.00000 159 -1.8565 1.98223 160 -1.8564 1.98217 161 -1.3253 0.00000 162 -1.3253 0.00000 163 0.3037 0.00000 164 0.3037 0.00000 165 1.1084 0.00000 166 1.1084 0.00000 167 1.2460 0.00000 168 1.2460 0.00000 169 1.7210 0.00000 170 1.7210 0.00000 171 2.0289 0.00000 172 2.0289 0.00000 173 2.4502 0.00000 174 2.4502 0.00000 175 2.6789 0.00000 176 2.6789 0.00000 177 2.9166 0.00000 178 2.9166 0.00000 179 3.0598 0.00000 180 3.0599 0.00000 181 3.1468 0.00000 182 3.1468 0.00000 183 3.2676 0.00000 184 3.2676 0.00000 185 3.3301 0.00000 186 3.3301 0.00000 187 3.5787 0.00000 188 3.5787 0.00000 189 3.6800 0.00000 190 3.6800 0.00000 191 3.9485 0.00000 192 3.9485 0.00000 193 4.2162 0.00000 194 4.2162 0.00000 195 4.2998 0.00000 196 4.2998 0.00000 197 4.4496 0.00000 198 4.4496 0.00000 199 4.5426 0.00000 200 4.5426 0.00000 201 4.7155 0.00000 202 4.7155 0.00000 203 4.8364 0.00000 204 4.8364 0.00000 205 4.9416 0.00000 206 4.9416 0.00000 207 5.0623 0.00000 208 5.0623 0.00000 209 5.1124 0.00000 210 5.1124 0.00000 211 5.3542 0.00000 212 5.3542 0.00000 213 5.4495 0.00000 214 5.4495 0.00000 215 5.5834 0.00000 216 5.5834 0.00000 217 5.6979 0.00000 218 5.6979 0.00000 219 5.7242 0.00000 220 5.7242 0.00000 221 5.8384 0.00000 222 5.8384 0.00000 223 5.9005 0.00000 224 5.9005 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.3979 2.00000 2 -28.3966 2.00000 3 -26.4453 2.00000 4 -26.4452 2.00000 5 -25.6515 2.00000 6 -25.6318 2.00000 7 -25.5275 2.00000 8 -25.5221 2.00000 9 -25.1909 2.00000 10 -25.1779 2.00000 11 -25.1057 2.00000 12 -25.0456 2.00000 13 -24.6465 2.00000 14 -24.6356 2.00000 15 -24.3497 2.00000 16 -24.3489 2.00000 17 -24.2947 2.00000 18 -24.2885 2.00000 19 -24.1192 2.00000 20 -24.0985 2.00000 21 -23.9944 2.00000 22 -23.9551 2.00000 23 -23.2639 2.00000 24 -23.2557 2.00000 25 -23.1382 2.00000 26 -23.1330 2.00000 27 -22.1429 2.00000 28 -22.1410 2.00000 29 -21.7928 2.00000 30 -21.7844 2.00000 31 -21.4888 2.00000 32 -21.4525 2.00000 33 -21.2125 2.00000 34 -21.1601 2.00000 35 -20.2780 2.00000 36 -20.2483 2.00000 37 -20.2023 2.00000 38 -20.1969 2.00000 39 -20.0339 2.00000 40 -19.9851 2.00000 41 -14.6548 2.00000 42 -14.6470 2.00000 43 -14.3108 2.00000 44 -14.2970 2.00000 45 -13.6534 2.00000 46 -13.5796 2.00000 47 -13.3529 2.00000 48 -13.3383 2.00000 49 -13.0703 2.00000 50 -13.0650 2.00000 51 -12.9494 2.00000 52 -12.9093 2.00000 53 -12.6624 2.00000 54 -12.5007 2.00000 55 -11.7940 2.00000 56 -11.6720 2.00000 57 -11.6055 2.00000 58 -11.5774 2.00000 59 -11.3756 2.00000 60 -11.2777 2.00000 61 -11.2158 2.00000 62 -11.0655 2.00000 63 -10.9596 2.00000 64 -10.9039 2.00000 65 -10.7818 2.00000 66 -10.7352 2.00000 67 -10.7296 2.00000 68 -10.6742 2.00000 69 -10.5679 2.00000 70 -10.5081 2.00000 71 -10.1771 2.00000 72 -10.1279 2.00000 73 -10.0483 2.00000 74 -10.0218 2.00000 75 -9.9624 2.00000 76 -9.9062 2.00000 77 -9.9010 2.00000 78 -9.8505 2.00000 79 -9.7053 2.00000 80 -9.6618 2.00000 81 -9.6202 2.00000 82 -9.6130 2.00000 83 -9.4420 2.00000 84 -9.4388 2.00000 85 -9.0061 2.00000 86 -8.9809 2.00000 87 -8.7256 2.00000 88 -8.6302 2.00000 89 -8.5158 2.00000 90 -8.5042 2.00000 91 -8.4515 2.00000 92 -8.3736 2.00000 93 -8.2502 2.00000 94 -8.2200 2.00000 95 -8.1354 2.00000 96 -8.0582 2.00000 97 -8.0422 2.00000 98 -8.0339 2.00000 99 -8.0137 2.00000 100 -7.9963 2.00000 101 -7.9061 2.00000 102 -7.8921 2.00000 103 -7.7968 2.00000 104 -7.7587 2.00000 105 -7.7453 2.00000 106 -7.7037 2.00000 107 -7.6474 2.00000 108 -7.5792 2.00000 109 -7.5678 2.00000 110 -7.5356 2.00000 111 -7.4976 2.00000 112 -7.4574 2.00000 113 -7.4046 2.00000 114 -7.3380 2.00000 115 -7.1063 2.00000 116 -6.9897 2.00000 117 -6.8913 2.00000 118 -6.7673 2.00000 119 -6.7281 2.00000 120 -6.6896 2.00000 121 -6.6084 2.00000 122 -6.5658 2.00000 123 -6.4105 2.00000 124 -6.2684 2.00000 125 -6.2340 2.00000 126 -6.2220 2.00000 127 -6.1913 2.00000 128 -6.1366 2.00000 129 -6.0344 2.00000 130 -6.0236 2.00000 131 -5.9810 2.00000 132 -5.9635 2.00000 133 -5.3957 2.00000 134 -5.2908 2.00000 135 -5.2502 2.00000 136 -5.1729 2.00000 137 -4.9681 2.00000 138 -4.9476 2.00000 139 -4.8039 2.00000 140 -4.7769 2.00000 141 -4.4874 2.00000 142 -4.3903 2.00000 143 -4.3271 2.00000 144 -4.2645 2.00000 145 -4.1925 2.00000 146 -4.1619 2.00000 147 -3.8783 2.00000 148 -3.8598 2.00000 149 -3.7441 2.00000 150 -3.6704 2.00000 151 -3.6531 2.00000 152 -3.6339 2.00000 153 -3.4200 2.00000 154 -3.3860 2.00000 155 -2.3931 2.00000 156 -2.3409 2.00000 157 -2.1502 2.00000 158 -2.0837 2.00000 159 -1.8627 1.98910 160 -1.8512 1.97371 161 -1.0942 0.00000 162 -0.9942 0.00000 163 -0.0278 0.00000 164 0.0737 0.00000 165 0.7918 0.00000 166 0.9955 0.00000 167 1.4498 0.00000 168 1.5545 0.00000 169 1.8640 0.00000 170 1.8953 0.00000 171 2.0443 0.00000 172 2.0886 0.00000 173 2.5088 0.00000 174 2.5271 0.00000 175 2.5996 0.00000 176 2.7333 0.00000 177 2.8074 0.00000 178 2.8099 0.00000 179 2.9884 0.00000 180 3.0407 0.00000 181 3.1619 0.00000 182 3.1855 0.00000 183 3.2362 0.00000 184 3.2936 0.00000 185 3.3399 0.00000 186 3.3456 0.00000 187 3.5986 0.00000 188 3.6148 0.00000 189 3.6749 0.00000 190 3.6980 0.00000 191 3.8091 0.00000 192 3.8130 0.00000 193 4.0927 0.00000 194 4.1618 0.00000 195 4.2881 0.00000 196 4.2958 0.00000 197 4.3965 0.00000 198 4.4587 0.00000 199 4.5729 0.00000 200 4.6410 0.00000 201 4.6947 0.00000 202 4.8297 0.00000 203 4.8432 0.00000 204 4.9438 0.00000 205 4.9537 0.00000 206 4.9744 0.00000 207 5.0279 0.00000 208 5.1751 0.00000 209 5.2275 0.00000 210 5.3060 0.00000 211 5.4063 0.00000 212 5.4099 0.00000 213 5.4630 0.00000 214 5.5124 0.00000 215 5.5884 0.00000 216 5.6277 0.00000 217 5.6848 0.00000 218 5.6914 0.00000 219 5.7603 0.00000 220 5.8197 0.00000 221 5.8486 0.00000 222 5.8831 0.00000 223 5.9908 0.00000 224 5.9985 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.683 30.960 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.009 -0.043 0.019 -0.002 0.005 -0.003 0.008 0.017 -0.011 -0.017 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.005 -0.001 -0.001 -0.015 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.010 0.001 -0.002 0.002 0.003 0.015 -0.007 0.019 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.013 0.008 0.017 -0.001 -0.005 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.017 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.007 0.044 -0.008 0.023 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289260 Edisp (eV): -5.28732 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78862.16538 79131.09975-85688.69142 -348.50200 447.38761 199.47136 Hartree 83633.48233 83927.07352-77984.19381 -151.13700 213.69738 139.75187 E(xc) -1470.22048 -1470.11474 -1473.43386 -0.92543 1.22931 0.40150 Local ************************159311.40127 455.03159 -609.53285 -334.07628 n-local -843.78195 -836.29055 -854.82113 -2.99904 1.55874 0.78937 augment 206.29097 209.85283 219.77674 2.88054 -3.39833 -0.21963 Kinetic 6056.75443 6093.12406 6260.24629 45.70185 -50.54684 -6.35626 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71794 -6.66120 -5.82689 0.03851 0.06963 -0.01071 ------------------------------------------------------------------------------------- Total 3.10275 -2.10975 -2.80417 0.08900 0.46464 -0.24878 in kB 2.67830 -1.82114 -2.42056 0.07683 0.40108 -0.21475 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.349E+01 0.949E+00 0.146E+03 -.280E+01 -.580E+00 -.148E+03 -.689E+00 -.367E+00 0.145E+01 0.408E-03 0.310E-03 0.274E-02 0.349E+01 0.949E+00 0.146E+03 -.280E+01 -.580E+00 -.148E+03 -.689E+00 -.367E+00 0.145E+01 0.397E-03 0.359E-03 0.274E-02 0.443E+00 -.144E+01 -.276E+03 -.761E+00 0.885E+00 0.275E+03 0.320E+00 0.541E+00 0.110E+01 0.222E-03 0.185E-03 -.734E-03 0.443E+00 -.144E+01 -.276E+03 -.761E+00 0.885E+00 0.275E+03 0.320E+00 0.541E+00 0.110E+01 0.222E-03 0.186E-03 -.734E-03 -.824E+01 -.903E+01 -.291E+03 0.674E+01 0.105E+02 0.285E+03 0.160E+01 -.149E+01 0.550E+01 -.127E-02 -.270E-04 0.575E-02 0.565E+01 0.209E+01 0.993E+03 -.712E+01 -.487E+01 -.999E+03 0.151E+01 0.287E+01 0.618E+01 -.136E-02 0.290E-02 0.655E-02 -.824E+01 -.903E+01 -.291E+03 0.674E+01 0.105E+02 0.285E+03 0.160E+01 -.149E+01 0.550E+01 -.127E-02 -.181E-04 0.576E-02 0.565E+01 0.209E+01 0.993E+03 -.712E+01 -.487E+01 -.999E+03 0.151E+01 0.287E+01 0.618E+01 -.134E-02 0.288E-02 0.618E-02 -.184E+03 0.105E+03 -.183E+03 0.219E+03 -.126E+03 0.173E+03 -.350E+02 0.210E+02 0.101E+02 0.282E-02 0.150E-02 0.762E-02 0.212E+03 -.150E+03 0.112E+04 -.246E+03 0.177E+03 -.114E+04 0.332E+02 -.269E+02 0.173E+02 -.493E-02 -.843E-02 0.841E-03 -.184E+03 0.105E+03 -.183E+03 0.219E+03 -.126E+03 0.173E+03 -.350E+02 0.210E+02 0.101E+02 0.282E-02 0.150E-02 0.761E-02 0.212E+03 -.150E+03 0.112E+04 -.246E+03 0.177E+03 -.114E+04 0.332E+02 -.269E+02 0.173E+02 -.510E-02 -.810E-02 0.861E-03 -.301E+02 -.947E+02 -.845E+03 0.339E+02 0.107E+03 0.877E+03 -.375E+01 -.119E+02 -.314E+02 0.271E-02 -.545E-03 0.805E-02 -.114E+02 0.232E+03 0.126E+04 0.137E+02 -.273E+03 -.129E+04 -.233E+01 0.416E+02 0.339E+02 0.486E-03 -.581E-02 0.774E-02 -.301E+02 -.947E+02 -.845E+03 0.339E+02 0.107E+03 0.877E+03 -.375E+01 -.119E+02 -.314E+02 0.271E-02 -.541E-03 0.805E-02 -.114E+02 0.232E+03 0.126E+04 0.137E+02 -.273E+03 -.129E+04 -.233E+01 0.416E+02 0.339E+02 0.483E-03 -.552E-02 0.784E-02 0.103E+02 -.191E+03 0.569E+02 -.129E+02 0.230E+03 -.897E+02 0.267E+01 -.386E+02 0.328E+02 0.126E-02 0.473E-02 0.166E-01 0.600E+02 0.998E+02 0.484E+03 -.652E+02 -.113E+03 -.454E+03 0.529E+01 0.132E+02 -.297E+02 -.309E-02 -.314E-03 0.716E-02 0.103E+02 -.191E+03 0.569E+02 -.129E+02 0.230E+03 -.897E+02 0.267E+01 -.386E+02 0.328E+02 0.127E-02 0.475E-02 0.166E-01 0.600E+02 0.998E+02 0.484E+03 -.652E+02 -.113E+03 -.454E+03 0.529E+01 0.132E+02 -.297E+02 -.303E-02 -.159E-03 0.679E-02 0.173E+03 0.148E+03 -.257E+03 -.207E+03 -.175E+03 0.251E+03 0.335E+02 0.276E+02 0.592E+01 0.248E-02 0.229E-02 0.101E-01 -.235E+03 -.101E+03 0.104E+04 0.269E+03 0.120E+03 -.105E+04 -.342E+02 -.192E+02 0.776E+01 0.126E-02 0.918E-03 0.364E-02 0.173E+03 0.148E+03 -.257E+03 -.207E+03 -.175E+03 0.251E+03 0.335E+02 0.276E+02 0.592E+01 0.248E-02 0.229E-02 0.101E-01 -.235E+03 -.101E+03 0.104E+04 0.269E+03 0.120E+03 -.105E+04 -.342E+02 -.192E+02 0.776E+01 0.106E-02 0.709E-03 0.358E-02 -.110E+02 -.217E+02 0.213E+03 -.199E-01 0.214E+02 -.251E+03 0.110E+02 0.308E+00 0.378E+02 -.713E-02 -.726E-02 0.115E-01 0.167E+02 0.362E+02 0.591E+03 -.845E+01 -.475E+02 -.565E+03 -.824E+01 0.112E+02 -.264E+02 0.852E-03 -.606E-02 0.247E-02 -.110E+02 -.217E+02 0.213E+03 -.199E-01 0.214E+02 -.251E+03 0.110E+02 0.308E+00 0.378E+02 -.713E-02 -.722E-02 0.115E-01 0.167E+02 0.362E+02 0.591E+03 -.845E+01 -.475E+02 -.565E+03 -.824E+01 0.112E+02 -.264E+02 0.727E-03 -.579E-02 0.250E-02 -.378E+02 0.327E+02 0.783E+02 0.751E+02 -.394E+02 -.592E+02 -.373E+02 0.677E+01 -.191E+02 -.104E-01 0.130E-01 0.515E-02 0.501E+02 -.564E+02 0.756E+03 -.745E+02 0.651E+02 -.746E+03 0.243E+02 -.872E+01 -.961E+01 -.207E-02 -.657E-02 0.133E-01 -.378E+02 0.327E+02 0.783E+02 0.751E+02 -.394E+02 -.592E+02 -.373E+02 0.677E+01 -.191E+02 -.103E-01 0.130E-01 0.517E-02 0.501E+02 -.564E+02 0.756E+03 -.745E+02 0.651E+02 -.746E+03 0.243E+02 -.872E+01 -.961E+01 -.217E-02 -.691E-02 0.133E-01 0.544E+02 -.292E+02 0.176E+03 -.753E+02 0.409E+02 -.146E+03 0.209E+02 -.117E+02 -.298E+02 -.348E-03 -.556E-02 0.118E-01 -.585E+02 -.814E+01 0.512E+03 0.439E+02 -.602E+01 -.487E+03 0.145E+02 0.142E+02 -.254E+02 0.483E-02 -.359E-03 0.463E-02 0.544E+02 -.292E+02 0.176E+03 -.753E+02 0.409E+02 -.146E+03 0.209E+02 -.117E+02 -.298E+02 -.355E-03 -.552E-02 0.120E-01 -.585E+02 -.814E+01 0.512E+03 0.439E+02 -.602E+01 -.487E+03 0.145E+02 0.142E+02 -.254E+02 0.474E-02 -.350E-03 0.448E-02 0.755E+01 -.749E-01 -.747E+03 -.249E+02 0.121E+01 0.774E+03 0.174E+02 -.118E+01 -.272E+02 0.735E-02 -.414E-02 0.304E-02 0.206E+02 0.488E+01 -.108E+04 -.388E+02 0.137E+02 0.111E+04 0.182E+02 -.185E+02 -.272E+02 0.175E-02 -.551E-02 -.176E-02 0.755E+01 -.749E-01 -.747E+03 -.249E+02 0.121E+01 0.774E+03 0.174E+02 -.118E+01 -.272E+02 0.735E-02 -.413E-02 0.304E-02 0.206E+02 0.488E+01 -.108E+04 -.388E+02 0.137E+02 0.111E+04 0.182E+02 -.185E+02 -.272E+02 0.175E-02 -.551E-02 -.176E-02 0.213E+01 0.156E+01 -.797E+03 0.128E+02 0.101E+01 0.824E+03 -.150E+02 -.259E+01 -.270E+02 0.501E-02 0.562E-02 0.253E-02 -.321E+02 0.188E+02 -.107E+04 0.665E+02 -.105E+02 0.109E+04 -.344E+02 -.825E+01 -.175E+02 -.639E-02 0.827E-02 -.175E-02 0.213E+01 0.156E+01 -.797E+03 0.128E+02 0.101E+01 0.824E+03 -.150E+02 -.259E+01 -.270E+02 0.501E-02 0.562E-02 0.253E-02 -.321E+02 0.188E+02 -.107E+04 0.665E+02 -.105E+02 0.109E+04 -.344E+02 -.825E+01 -.175E+02 -.639E-02 0.827E-02 -.175E-02 -.265E+02 -.431E+02 -.109E+04 0.484E+02 0.537E+02 0.106E+04 -.219E+02 -.106E+02 0.346E+02 0.148E-02 -.319E-02 -.813E-02 0.439E+01 -.901E+01 -.414E+03 -.348E+01 0.200E+02 0.440E+03 -.920E+00 -.110E+02 -.262E+02 0.388E-02 0.251E-02 0.556E-02 -.265E+02 -.431E+02 -.109E+04 0.484E+02 0.537E+02 0.106E+04 -.219E+02 -.106E+02 0.346E+02 0.148E-02 -.319E-02 -.813E-02 0.439E+01 -.901E+01 -.414E+03 -.348E+01 0.200E+02 0.440E+03 -.920E+00 -.110E+02 -.262E+02 0.388E-02 0.250E-02 0.555E-02 0.131E+02 -.457E+02 -.303E+02 -.152E+02 0.514E+02 0.360E+02 0.216E+01 -.567E+01 -.567E+01 -.137E-03 -.168E-03 0.175E-02 0.164E+01 0.145E+02 0.175E+03 0.124E+00 -.175E+02 -.180E+03 -.179E+01 0.299E+01 0.482E+01 -.933E-04 0.113E-04 0.123E-02 0.131E+02 -.457E+02 -.303E+02 -.152E+02 0.514E+02 0.360E+02 0.216E+01 -.567E+01 -.567E+01 -.136E-03 -.164E-03 0.175E-02 0.164E+01 0.145E+02 0.175E+03 0.124E+00 -.175E+02 -.180E+03 -.179E+01 0.299E+01 0.482E+01 -.143E-03 0.828E-04 0.127E-02 -.468E+02 0.341E+02 -.152E+01 0.527E+02 -.389E+02 0.475E+01 -.584E+01 0.487E+01 -.319E+01 -.112E-03 -.246E-03 0.169E-02 0.391E+02 -.223E+02 0.130E+03 -.442E+02 0.273E+02 -.131E+03 0.517E+01 -.503E+01 0.186E+01 0.610E-04 -.230E-03 0.111E-02 -.468E+02 0.341E+02 -.152E+01 0.527E+02 -.389E+02 0.475E+01 -.584E+01 0.487E+01 -.319E+01 -.110E-03 -.239E-03 0.169E-02 0.391E+02 -.223E+02 0.130E+03 -.442E+02 0.273E+02 -.131E+03 0.517E+01 -.503E+01 0.186E+01 0.465E-04 -.179E-03 0.108E-02 0.520E+02 0.540E+02 0.490E+02 -.578E+02 -.596E+02 -.512E+02 0.578E+01 0.557E+01 0.229E+01 -.325E-03 0.674E-03 0.166E-02 -.368E+02 -.235E+02 0.115E+03 0.432E+02 0.273E+02 -.114E+03 -.633E+01 -.378E+01 -.465E+00 -.108E-03 -.159E-04 0.142E-02 0.520E+02 0.540E+02 0.490E+02 -.578E+02 -.596E+02 -.512E+02 0.578E+01 0.557E+01 0.229E+01 -.324E-03 0.664E-03 0.166E-02 -.368E+02 -.235E+02 0.115E+03 0.432E+02 0.273E+02 -.114E+03 -.633E+01 -.378E+01 -.465E+00 -.134E-03 -.624E-04 0.145E-02 0.315E+02 -.580E+02 0.266E+02 -.348E+02 0.651E+02 -.276E+02 0.334E+01 -.719E+01 0.106E+01 0.278E-04 -.587E-03 0.158E-02 -.978E+01 0.241E+02 0.191E+03 0.105E+02 -.297E+02 -.195E+03 -.708E+00 0.564E+01 0.457E+01 -.161E-03 0.623E-04 0.104E-02 0.315E+02 -.580E+02 0.266E+02 -.348E+02 0.651E+02 -.276E+02 0.334E+01 -.719E+01 0.106E+01 0.292E-04 -.593E-03 0.159E-02 -.978E+01 0.241E+02 0.191E+03 0.105E+02 -.297E+02 -.195E+03 -.708E+00 0.564E+01 0.457E+01 -.188E-03 -.332E-04 0.103E-02 -.678E+02 -.152E+02 0.697E+02 0.752E+02 0.160E+02 -.723E+02 -.742E+01 -.797E+00 0.267E+01 0.529E-03 -.443E-04 0.145E-02 -.196E+01 -.239E+01 0.160E+03 -.103E+01 0.286E+01 -.164E+03 0.302E+01 -.481E+00 0.453E+01 0.490E-03 -.295E-04 0.128E-02 -.678E+02 -.152E+02 0.697E+02 0.752E+02 0.160E+02 -.723E+02 -.742E+01 -.797E+00 0.267E+01 0.533E-03 -.345E-04 0.148E-02 -.196E+01 -.239E+01 0.160E+03 -.103E+01 0.286E+01 -.164E+03 0.302E+01 -.481E+00 0.453E+01 0.443E-03 -.291E-04 0.122E-02 0.301E+02 0.289E+02 0.825E+02 -.323E+02 -.330E+02 -.865E+02 0.225E+01 0.407E+01 0.392E+01 -.587E-04 -.218E-03 0.170E-02 -.606E+02 -.363E+02 0.111E+03 0.674E+02 0.404E+02 -.112E+03 -.678E+01 -.413E+01 0.144E+01 -.225E-03 -.415E-03 0.130E-02 0.301E+02 0.289E+02 0.825E+02 -.323E+02 -.330E+02 -.865E+02 0.225E+01 0.407E+01 0.392E+01 -.636E-04 -.222E-03 0.173E-02 -.606E+02 -.363E+02 0.111E+03 0.674E+02 0.404E+02 -.112E+03 -.678E+01 -.413E+01 0.144E+01 -.229E-03 -.426E-03 0.128E-02 0.432E+01 -.176E+02 -.429E+02 -.560E+01 0.217E+02 0.375E+02 0.128E+01 -.405E+01 0.539E+01 0.113E-03 -.152E-03 0.478E-03 0.157E+02 0.657E+02 -.153E+03 -.163E+02 -.732E+02 0.151E+03 0.564E+00 0.746E+01 0.202E+01 0.225E-03 -.876E-04 -.428E-03 0.432E+01 -.176E+02 -.429E+02 -.560E+01 0.217E+02 0.375E+02 0.128E+01 -.405E+01 0.539E+01 0.113E-03 -.152E-03 0.477E-03 0.157E+02 0.657E+02 -.153E+03 -.163E+02 -.732E+02 0.151E+03 0.564E+00 0.746E+01 0.202E+01 0.225E-03 -.876E-04 -.428E-03 -.493E+02 0.137E+02 -.997E+02 0.554E+02 -.176E+02 0.982E+02 -.615E+01 0.385E+01 0.154E+01 -.294E-03 0.146E-03 0.489E-03 -.487E+02 -.167E+02 -.143E+03 0.547E+02 0.189E+02 0.139E+03 -.596E+01 -.221E+01 0.350E+01 0.347E-04 -.125E-03 -.423E-03 -.493E+02 0.137E+02 -.997E+02 0.554E+02 -.176E+02 0.982E+02 -.615E+01 0.385E+01 0.154E+01 -.294E-03 0.147E-03 0.489E-03 -.487E+02 -.167E+02 -.143E+03 0.547E+02 0.189E+02 0.139E+03 -.596E+01 -.221E+01 0.350E+01 0.347E-04 -.125E-03 -.423E-03 0.424E+02 0.181E+02 -.109E+03 -.480E+02 -.220E+02 0.108E+03 0.560E+01 0.398E+01 0.149E+01 -.340E-03 -.122E-03 0.331E-03 0.715E+02 -.306E+02 -.188E+03 -.790E+02 0.340E+02 0.188E+03 0.754E+01 -.336E+01 -.437E+00 0.237E-04 0.315E-03 -.890E-03 0.424E+02 0.181E+02 -.109E+03 -.480E+02 -.220E+02 0.108E+03 0.560E+01 0.398E+01 0.149E+01 -.340E-03 -.123E-03 0.331E-03 0.715E+02 -.306E+02 -.188E+03 -.790E+02 0.340E+02 0.188E+03 0.754E+01 -.336E+01 -.437E+00 0.237E-04 0.315E-03 -.890E-03 -.338E+01 -.156E+02 -.498E+02 0.441E+01 0.196E+02 0.444E+02 -.105E+01 -.396E+01 0.533E+01 0.256E-03 0.402E-03 0.684E-03 0.221E+00 0.539E+02 -.136E+03 -.135E+01 -.603E+02 0.132E+03 0.114E+01 0.634E+01 0.355E+01 -.277E-03 -.464E-03 -.940E-03 -.338E+01 -.156E+02 -.498E+02 0.441E+01 0.196E+02 0.444E+02 -.105E+01 -.396E+01 0.533E+01 0.256E-03 0.401E-03 0.685E-03 0.221E+00 0.539E+02 -.136E+03 -.135E+01 -.603E+02 0.132E+03 0.114E+01 0.634E+01 0.355E+01 -.277E-03 -.464E-03 -.940E-03 0.675E+02 -.431E+02 -.216E+03 -.743E+02 0.473E+02 0.219E+03 0.677E+01 -.416E+01 -.289E+01 -.211E-03 -.198E-04 -.132E-02 0.376E+02 0.490E+01 -.477E+01 -.443E+02 -.597E+01 0.526E+00 0.662E+01 0.104E+01 0.421E+01 -.104E-03 -.317E-04 0.993E-03 0.675E+02 -.431E+02 -.216E+03 -.743E+02 0.473E+02 0.219E+03 0.677E+01 -.416E+01 -.289E+01 -.211E-03 -.198E-04 -.132E-02 0.376E+02 0.490E+01 -.477E+01 -.443E+02 -.597E+01 0.526E+00 0.662E+01 0.104E+01 0.421E+01 -.104E-03 -.331E-04 0.991E-03 -.261E+02 0.520E+02 -.242E+03 0.287E+02 -.577E+02 0.248E+03 -.257E+01 0.570E+01 -.562E+01 0.220E-03 -.921E-04 -.146E-02 -.328E+02 0.205E+02 -.712E+01 0.392E+02 -.231E+02 0.308E+01 -.634E+01 0.254E+01 0.397E+01 0.223E-03 0.146E-03 0.118E-02 -.261E+02 0.520E+02 -.242E+03 0.287E+02 -.577E+02 0.248E+03 -.257E+01 0.570E+01 -.562E+01 0.220E-03 -.920E-04 -.146E-02 -.328E+02 0.205E+02 -.712E+01 0.392E+02 -.231E+02 0.308E+01 -.634E+01 0.254E+01 0.397E+01 0.223E-03 0.147E-03 0.118E-02 ----------------------------------------------------------------------------------------------- 0.178E+02 0.454E+02 0.125E+03 0.242E-12 -.799E-12 0.485E-11 -.178E+02 -.454E+02 -.125E+03 -.159E-02 -.251E-01 0.280E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20177 -0.10280 15.12526 0.005870 0.011379 0.001794 3.40347 4.84750 15.12526 0.005870 0.011379 0.001794 6.96787 9.12267 21.19368 -0.004213 -0.028543 -0.006064 3.36263 4.17237 21.19368 -0.004213 -0.028543 -0.006064 3.20157 8.17991 18.95260 0.106040 0.016380 -0.073415 3.81883 1.55900 12.62038 0.046924 0.097726 -0.049141 6.80680 3.22961 18.95260 0.106040 0.016380 -0.073415 0.21359 6.50930 12.62038 0.046924 0.097726 -0.049141 0.84782 2.43920 18.73773 -0.035103 0.018939 0.007471 6.33743 7.46822 12.33263 0.015321 -0.011976 0.031102 4.45305 7.38949 18.73773 -0.035103 0.018939 0.007471 2.73219 2.51793 12.33263 0.015321 -0.011976 0.031102 3.29691 8.79116 20.38460 0.000196 -0.012073 0.035094 3.88208 0.42135 11.73797 -0.011228 -0.018816 -0.023464 6.90214 3.84086 20.38460 0.000196 -0.012073 0.035094 0.27684 5.37165 11.73797 -0.011228 -0.018816 -0.023464 3.06241 9.27065 18.01424 -0.009484 -0.033908 0.027153 3.58806 1.01536 14.08196 0.005434 -0.009222 0.031027 6.66765 4.32035 18.01424 -0.009484 -0.033908 0.027153 -0.01717 5.96565 14.08196 0.005434 -0.009222 0.031027 2.05264 7.24370 18.95765 -0.043907 -0.014954 -0.000022 5.13541 2.30978 12.69263 -0.052461 -0.017250 0.028061 5.65788 2.29341 18.95765 -0.043907 -0.014954 -0.000022 1.53018 7.26008 12.69263 -0.052461 -0.017250 0.028061 1.20048 0.69343 16.47476 -0.022230 -0.010423 -0.016225 5.39242 8.85125 14.25057 0.017256 -0.017834 -0.029943 4.80572 5.64372 16.47476 -0.022230 -0.010423 -0.016225 1.78719 3.90096 14.25057 0.017256 -0.017834 -0.029943 1.93097 5.13658 16.71662 -0.011561 0.044704 -0.019568 4.86172 4.67227 13.80943 -0.068618 -0.083425 -0.044815 5.53621 0.18628 16.71662 -0.011561 0.044704 -0.019568 1.25648 9.62257 13.80943 -0.068618 -0.083425 -0.044815 0.52319 7.76872 15.86632 0.022001 0.002886 0.007406 6.64296 1.92738 14.68314 -0.011233 0.012668 -0.070346 4.12843 2.81843 15.86632 0.022001 0.002886 0.007406 3.03772 6.87767 14.68314 -0.011233 0.012668 -0.070346 1.25313 0.63912 20.59780 -0.044440 -0.062516 0.021101 1.30984 7.90493 21.93642 -0.009382 0.033677 0.045896 4.85837 5.58942 20.59780 -0.044440 -0.062516 0.021101 4.91507 2.95464 21.93642 -0.009382 0.033677 0.045896 1.76531 5.43535 20.78077 -0.028128 -0.031456 0.015724 1.95857 2.81657 22.08408 -0.033934 0.008358 -0.006346 5.37055 0.48505 20.78077 -0.028128 -0.031456 0.015724 5.56381 7.76687 22.08408 -0.033934 0.008358 -0.006346 3.46578 5.07939 23.13248 0.032837 -0.024640 0.022597 3.26559 3.25531 19.42698 -0.011735 0.076293 0.063772 7.07101 0.12910 23.13248 0.032837 -0.024640 0.022597 6.87083 8.20561 19.42698 -0.011735 0.076293 0.063772 0.95851 1.34504 17.15764 -0.011656 0.013146 -0.001221 5.70907 8.33281 13.40858 -0.016497 0.011616 0.034933 4.56374 6.29534 17.15764 -0.011656 0.013146 -0.001221 2.10383 3.38252 13.40858 -0.016497 0.011616 0.034933 1.88746 0.12524 16.87529 -0.002744 0.012068 0.013836 4.70527 9.52894 13.99027 0.021192 -0.034212 -0.007723 5.49270 5.07553 16.87529 -0.002744 0.012068 0.013836 1.10004 4.57864 13.99027 0.021192 -0.034212 -0.007723 1.24260 4.50038 16.44476 -0.012502 0.016166 -0.005420 5.72342 5.17042 13.86634 0.066287 0.052568 0.018812 4.84784 9.45067 16.44476 -0.012502 0.016166 -0.005420 2.11818 0.22013 13.86634 0.066287 0.052568 0.018812 1.50133 6.01350 16.57606 0.024920 -0.037714 0.037160 4.97381 3.89061 13.19247 -0.002471 0.024339 0.012520 5.10656 1.06321 16.57606 0.024920 -0.037714 0.037160 1.36858 8.84090 13.19247 -0.002471 0.024339 0.012520 1.44728 7.86369 15.52956 -0.025423 -0.020199 -0.001617 6.06178 2.03353 13.81474 0.008655 -0.021596 0.043234 5.05251 2.91340 15.52956 -0.025423 -0.020199 -0.001617 2.45655 6.98383 13.81474 0.008655 -0.021596 0.043234 0.16761 7.07526 15.18217 -0.003792 0.001171 -0.014260 0.25673 2.43073 14.49814 0.020625 -0.017563 0.011911 3.77285 2.12496 15.18217 -0.003792 0.001171 -0.014260 3.86197 7.38102 14.49814 0.020625 -0.017563 0.011911 1.07252 1.23530 19.79757 -0.015635 -0.002366 -0.006203 1.24514 6.95319 21.66674 -0.002892 -0.004885 -0.025209 4.67776 6.18560 19.79757 -0.015635 -0.002366 -0.006203 4.85038 2.00289 21.66674 -0.002892 -0.004885 -0.025209 2.07878 0.12021 20.37980 -0.001335 -0.022247 0.020475 2.13119 8.19805 21.44028 0.013735 0.020701 -0.020233 5.68401 5.07051 20.37980 -0.001335 -0.022247 0.020475 5.73642 3.24776 21.44028 0.013735 0.020701 -0.020233 0.96424 4.86523 20.55613 -0.014316 0.008008 -0.008697 1.06503 3.20658 22.12877 0.059335 -0.001952 -0.064812 4.56948 -0.08506 20.55613 -0.014316 0.008008 -0.008697 4.67026 8.15688 22.12877 0.059335 -0.001952 -0.064812 1.91634 6.03718 19.97394 0.003836 0.024040 -0.001161 1.78685 1.96050 21.59141 0.024911 0.017090 0.008147 5.52158 1.08688 19.97394 0.003836 0.024040 -0.001161 5.39209 6.91080 21.59141 0.024911 0.017090 0.008147 2.68519 5.53807 23.48508 -0.021715 0.035361 0.024597 2.44480 3.11961 18.89679 -0.029630 -0.018549 0.001558 6.29042 0.58777 23.48508 -0.021715 0.035361 0.024597 6.05004 8.06990 18.89679 -0.029630 -0.018549 0.001558 0.13345 -0.52488 23.80118 -0.015317 0.021670 -0.027296 0.44792 7.88534 18.92609 0.078204 -0.022635 -0.042179 3.73869 4.42542 23.80118 -0.015317 0.021670 -0.027296 4.05316 2.93504 18.92609 0.078204 -0.022635 -0.042179 ----------------------------------------------------------------------------------- total drift: 0.002052 0.001024 0.000744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6421171293 eV energy without entropy= -504.6359001873 energy(sigma->0) = -504.63900866 d Force = 0.2793277E-02[ 0.198E-02, 0.360E-02] d Energy = 0.2821729E-02-0.285E-04 d Force = 0.9714859E+01[ 0.981E+01, 0.962E+01] d Ewald = 0.9714971E+01-0.112E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4819766E-01 (-0.2599990E+01) number of electron 320.0000016 magnetization augmentation part 24.2841411 magnetization free energy = -0.499306591919E+03 energy without entropy= -0.499301655632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4769674E-01 (-0.5092753E-01) number of electron 320.0000016 magnetization augmentation part 24.2879011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.499354288655E+03 energy without entropy= -0.499349156613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2389899E-02 (-0.8074196E-03) number of electron 320.0000016 magnetization augmentation part 24.2853157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0083 1.9272 free energy = -0.499351898756E+03 energy without entropy= -0.499346417396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5348305E-03 (-0.7091193E-03) number of electron 320.0000016 magnetization augmentation part 24.2877499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.1404 0.9417 0.9417 free energy = -0.499351363925E+03 energy without entropy= -0.499347001395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1141850E-04 (-0.1350787E-03) number of electron 320.0000016 magnetization augmentation part 24.2829751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 2.3638 1.0257 1.0257 0.6626 free energy = -0.499351375344E+03 energy without entropy= -0.499345126262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3731340E-05 (-0.3687034E-04) number of electron 320.0000016 magnetization augmentation part 24.2874777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 2.4466 1.0864 1.0864 0.7599 0.4343 free energy = -0.499351379075E+03 energy without entropy= -0.499346889416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2141530E-04 (-0.4924655E-05) number of electron 320.0000016 magnetization augmentation part 24.2857519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 2.4466 1.2642 1.2642 1.0124 1.0124 0.4486 free energy = -0.499351357660E+03 energy without entropy= -0.499346154249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9537689E-06 (-0.2609090E-05) number of electron 320.0000016 magnetization augmentation part 24.2857519 magnetization free energy = -0.499351358614E+03 energy without entropy= -0.499346005705E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5714 2 -41.5714 3 -44.6533 4 -44.6533 5 -99.9762 6 -95.9500 7 -99.9762 8 -95.9500 9 -79.7592 10 -75.6014 11 -79.7592 12 -75.6014 13 -80.0140 14 -75.2128 15 -80.0140 16 -75.2128 17 -79.3064 18 -76.1176 19 -79.3064 20 -76.1176 21 -79.6547 22 -75.8788 23 -79.6547 24 -75.8788 25 -78.4392 26 -77.0209 27 -78.4392 28 -77.0209 29 -78.4875 30 -76.5897 31 -78.4875 32 -76.5897 33 -77.5341 34 -77.2389 35 -77.5341 36 -77.2389 37 -80.7071 38 -80.7149 39 -80.7071 40 -80.7149 41 -80.6265 42 -80.7973 43 -80.6265 44 -80.7973 45 -81.7492 46 -79.9263 47 -81.7492 48 -79.9263 49 -42.3659 50 -39.4131 51 -42.3659 52 -39.4131 53 -42.2096 54 -40.3044 55 -42.2096 56 -40.3044 57 -42.3481 58 -39.8636 59 -42.3481 60 -39.8636 61 -41.9968 62 -39.6959 63 -41.9968 64 -39.6959 65 -41.2813 66 -39.5288 67 -41.2813 68 -39.5288 69 -40.0872 70 -40.9695 71 -40.0872 72 -40.9695 73 -43.5610 74 -44.2329 75 -43.5610 76 -44.2329 77 -43.9972 78 -43.9876 79 -43.9972 80 -43.9876 81 -43.7500 82 -44.7673 83 -43.7500 84 -44.7673 85 -43.4571 86 -43.9169 87 -43.4571 88 -43.9169 89 -45.6222 90 -43.2957 91 -45.6222 92 -43.2957 93 -45.5476 94 -43.2561 95 -45.5476 96 -43.2561 E-fermi : -1.7643 XC(G=0): -4.2981 alpha+bet : -3.1374 Fermi energy: -1.7642834257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4246 2.00000 2 -28.4066 2.00000 3 -26.4541 2.00000 4 -26.4459 2.00000 5 -25.6938 2.00000 6 -25.6141 2.00000 7 -25.5219 2.00000 8 -25.4601 2.00000 9 -25.3665 2.00000 10 -25.1670 2.00000 11 -25.0547 2.00000 12 -25.0346 2.00000 13 -24.6113 2.00000 14 -24.6109 2.00000 15 -24.3505 2.00000 16 -24.3286 2.00000 17 -24.2624 2.00000 18 -24.2562 2.00000 19 -24.2555 2.00000 20 -24.2327 2.00000 21 -24.0615 2.00000 22 -23.9537 2.00000 23 -23.2670 2.00000 24 -23.2414 2.00000 25 -23.1528 2.00000 26 -23.1512 2.00000 27 -22.1604 2.00000 28 -22.1596 2.00000 29 -21.7409 2.00000 30 -21.7336 2.00000 31 -21.5400 2.00000 32 -21.4540 2.00000 33 -21.2592 2.00000 34 -21.1621 2.00000 35 -20.2821 2.00000 36 -20.2207 2.00000 37 -20.1923 2.00000 38 -20.1614 2.00000 39 -20.0493 2.00000 40 -19.9833 2.00000 41 -14.7503 2.00000 42 -14.3419 2.00000 43 -14.3026 2.00000 44 -14.3011 2.00000 45 -13.7876 2.00000 46 -13.6598 2.00000 47 -13.3491 2.00000 48 -13.2312 2.00000 49 -13.0609 2.00000 50 -12.9752 2.00000 51 -12.9157 2.00000 52 -12.7788 2.00000 53 -12.7252 2.00000 54 -12.6074 2.00000 55 -12.0140 2.00000 56 -11.8096 2.00000 57 -11.6352 2.00000 58 -11.5239 2.00000 59 -11.5107 2.00000 60 -11.3713 2.00000 61 -11.3128 2.00000 62 -11.1214 2.00000 63 -10.9908 2.00000 64 -10.9180 2.00000 65 -10.7990 2.00000 66 -10.7815 2.00000 67 -10.6693 2.00000 68 -10.6006 2.00000 69 -10.4824 2.00000 70 -10.4771 2.00000 71 -10.3516 2.00000 72 -10.1758 2.00000 73 -10.0742 2.00000 74 -10.0091 2.00000 75 -10.0016 2.00000 76 -9.9569 2.00000 77 -9.8989 2.00000 78 -9.7414 2.00000 79 -9.7264 2.00000 80 -9.7178 2.00000 81 -9.6667 2.00000 82 -9.5622 2.00000 83 -9.5266 2.00000 84 -9.4118 2.00000 85 -9.1188 2.00000 86 -8.8139 2.00000 87 -8.6693 2.00000 88 -8.6298 2.00000 89 -8.5358 2.00000 90 -8.4291 2.00000 91 -8.4163 2.00000 92 -8.3626 2.00000 93 -8.3555 2.00000 94 -8.2966 2.00000 95 -8.1326 2.00000 96 -8.1247 2.00000 97 -8.0746 2.00000 98 -8.0263 2.00000 99 -7.9538 2.00000 100 -7.9061 2.00000 101 -7.8904 2.00000 102 -7.8458 2.00000 103 -7.8076 2.00000 104 -7.7663 2.00000 105 -7.7658 2.00000 106 -7.7502 2.00000 107 -7.7125 2.00000 108 -7.6474 2.00000 109 -7.6407 2.00000 110 -7.5789 2.00000 111 -7.5532 2.00000 112 -7.4456 2.00000 113 -7.4166 2.00000 114 -7.2504 2.00000 115 -7.0587 2.00000 116 -6.9022 2.00000 117 -6.8198 2.00000 118 -6.7399 2.00000 119 -6.7057 2.00000 120 -6.7021 2.00000 121 -6.6674 2.00000 122 -6.6628 2.00000 123 -6.4659 2.00000 124 -6.4150 2.00000 125 -6.2397 2.00000 126 -6.2069 2.00000 127 -6.1026 2.00000 128 -6.0838 2.00000 129 -6.0461 2.00000 130 -5.9779 2.00000 131 -5.9521 2.00000 132 -5.8938 2.00000 133 -5.3425 2.00000 134 -5.3077 2.00000 135 -5.2775 2.00000 136 -5.1953 2.00000 137 -5.0148 2.00000 138 -4.9627 2.00000 139 -4.8022 2.00000 140 -4.6871 2.00000 141 -4.4677 2.00000 142 -4.4239 2.00000 143 -4.3558 2.00000 144 -4.2390 2.00000 145 -4.2013 2.00000 146 -4.0956 2.00000 147 -3.8582 2.00000 148 -3.8392 2.00000 149 -3.7305 2.00000 150 -3.7170 2.00000 151 -3.6193 2.00000 152 -3.5969 2.00000 153 -3.4852 2.00000 154 -3.3823 2.00000 155 -2.3992 2.00000 156 -2.3377 2.00000 157 -2.1548 2.00000 158 -2.0559 2.00000 159 -1.8605 1.99351 160 -1.8316 1.94309 161 -1.7198 0.20827 162 -0.5247 0.00000 163 -0.0582 0.00000 164 0.1221 0.00000 165 0.6874 0.00000 166 1.0651 0.00000 167 1.4659 0.00000 168 1.6708 0.00000 169 1.8244 0.00000 170 1.9011 0.00000 171 1.9883 0.00000 172 2.1555 0.00000 173 2.4478 0.00000 174 2.4708 0.00000 175 2.7011 0.00000 176 2.7140 0.00000 177 2.8246 0.00000 178 2.8922 0.00000 179 2.9133 0.00000 180 3.0187 0.00000 181 3.0197 0.00000 182 3.1190 0.00000 183 3.1780 0.00000 184 3.2062 0.00000 185 3.2871 0.00000 186 3.4490 0.00000 187 3.5100 0.00000 188 3.6528 0.00000 189 3.6849 0.00000 190 3.7678 0.00000 191 3.8568 0.00000 192 3.9584 0.00000 193 4.0012 0.00000 194 4.1452 0.00000 195 4.1624 0.00000 196 4.2190 0.00000 197 4.3029 0.00000 198 4.3371 0.00000 199 4.4525 0.00000 200 4.4998 0.00000 201 4.6859 0.00000 202 4.7231 0.00000 203 4.9121 0.00000 204 4.9467 0.00000 205 5.0652 0.00000 206 5.1501 0.00000 207 5.1723 0.00000 208 5.2173 0.00000 209 5.2411 0.00000 210 5.3365 0.00000 211 5.3689 0.00000 212 5.4285 0.00000 213 5.4976 0.00000 214 5.5659 0.00000 215 5.6403 0.00000 216 5.6597 0.00000 217 5.7033 0.00000 218 5.7672 0.00000 219 5.7677 0.00000 220 5.8797 0.00000 221 5.9331 0.00000 222 5.9341 0.00000 223 5.9840 0.00000 224 6.0442 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4178 2.00000 2 -28.4087 2.00000 3 -26.4518 2.00000 4 -26.4477 2.00000 5 -25.6777 2.00000 6 -25.6390 2.00000 7 -25.5073 2.00000 8 -25.4768 2.00000 9 -25.3197 2.00000 10 -25.2183 2.00000 11 -25.0605 2.00000 12 -25.0506 2.00000 13 -24.6670 2.00000 14 -24.6557 2.00000 15 -24.3443 2.00000 16 -24.3333 2.00000 17 -24.3203 2.00000 18 -24.3079 2.00000 19 -24.1401 2.00000 20 -24.1152 2.00000 21 -24.0270 2.00000 22 -23.9549 2.00000 23 -23.2639 2.00000 24 -23.2513 2.00000 25 -23.1502 2.00000 26 -23.1498 2.00000 27 -22.1576 2.00000 28 -22.1574 2.00000 29 -21.7672 2.00000 30 -21.7660 2.00000 31 -21.4968 2.00000 32 -21.4522 2.00000 33 -21.2267 2.00000 34 -21.1821 2.00000 35 -20.2622 2.00000 36 -20.2261 2.00000 37 -20.1982 2.00000 38 -20.1883 2.00000 39 -20.0260 2.00000 40 -19.9929 2.00000 41 -14.7369 2.00000 42 -14.5561 2.00000 43 -14.3163 2.00000 44 -14.3074 2.00000 45 -13.7884 2.00000 46 -13.7083 2.00000 47 -13.2938 2.00000 48 -13.2398 2.00000 49 -13.0770 2.00000 50 -13.0265 2.00000 51 -12.9628 2.00000 52 -12.8857 2.00000 53 -12.6691 2.00000 54 -12.4954 2.00000 55 -11.9360 2.00000 56 -11.8739 2.00000 57 -11.5364 2.00000 58 -11.4847 2.00000 59 -11.3580 2.00000 60 -11.2690 2.00000 61 -11.2215 2.00000 62 -11.1183 2.00000 63 -10.9493 2.00000 64 -10.9164 2.00000 65 -10.7752 2.00000 66 -10.6920 2.00000 67 -10.6874 2.00000 68 -10.6849 2.00000 69 -10.5327 2.00000 70 -10.5249 2.00000 71 -10.2582 2.00000 72 -10.1496 2.00000 73 -10.1133 2.00000 74 -10.0100 2.00000 75 -9.9601 2.00000 76 -9.9264 2.00000 77 -9.9097 2.00000 78 -9.8894 2.00000 79 -9.7258 2.00000 80 -9.6981 2.00000 81 -9.6570 2.00000 82 -9.5655 2.00000 83 -9.4736 2.00000 84 -9.3771 2.00000 85 -9.0725 2.00000 86 -8.8232 2.00000 87 -8.7646 2.00000 88 -8.6468 2.00000 89 -8.5334 2.00000 90 -8.4503 2.00000 91 -8.4273 2.00000 92 -8.4189 2.00000 93 -8.2786 2.00000 94 -8.2529 2.00000 95 -8.0945 2.00000 96 -8.0848 2.00000 97 -8.0603 2.00000 98 -8.0440 2.00000 99 -8.0248 2.00000 100 -8.0128 2.00000 101 -7.9426 2.00000 102 -7.9422 2.00000 103 -7.8517 2.00000 104 -7.8126 2.00000 105 -7.7332 2.00000 106 -7.6987 2.00000 107 -7.6537 2.00000 108 -7.6506 2.00000 109 -7.5888 2.00000 110 -7.5647 2.00000 111 -7.5387 2.00000 112 -7.4762 2.00000 113 -7.4039 2.00000 114 -7.3822 2.00000 115 -6.9927 2.00000 116 -6.9634 2.00000 117 -6.8021 2.00000 118 -6.7648 2.00000 119 -6.7246 2.00000 120 -6.7229 2.00000 121 -6.6415 2.00000 122 -6.6072 2.00000 123 -6.3581 2.00000 124 -6.3544 2.00000 125 -6.2432 2.00000 126 -6.2411 2.00000 127 -6.2057 2.00000 128 -6.0962 2.00000 129 -6.0545 2.00000 130 -6.0412 2.00000 131 -5.9999 2.00000 132 -5.9861 2.00000 133 -5.3654 2.00000 134 -5.3246 2.00000 135 -5.2724 2.00000 136 -5.2029 2.00000 137 -4.9931 2.00000 138 -4.9604 2.00000 139 -4.7917 2.00000 140 -4.7367 2.00000 141 -4.4513 2.00000 142 -4.4435 2.00000 143 -4.2995 2.00000 144 -4.2531 2.00000 145 -4.2034 2.00000 146 -4.1664 2.00000 147 -3.8684 2.00000 148 -3.8606 2.00000 149 -3.7035 2.00000 150 -3.6963 2.00000 151 -3.6250 2.00000 152 -3.6221 2.00000 153 -3.4479 2.00000 154 -3.3969 2.00000 155 -2.3724 2.00000 156 -2.3432 2.00000 157 -2.1265 2.00000 158 -2.0776 2.00000 159 -1.8602 1.99335 160 -1.8462 1.97951 161 -1.3687 0.00000 162 -0.6297 0.00000 163 0.1221 0.00000 164 0.2321 0.00000 165 0.5242 0.00000 166 0.9722 0.00000 167 1.2868 0.00000 168 1.5272 0.00000 169 1.6758 0.00000 170 1.8233 0.00000 171 2.1211 0.00000 172 2.2948 0.00000 173 2.4104 0.00000 174 2.4642 0.00000 175 2.6108 0.00000 176 2.7019 0.00000 177 2.7549 0.00000 178 2.8773 0.00000 179 3.0682 0.00000 180 3.1067 0.00000 181 3.1853 0.00000 182 3.1976 0.00000 183 3.3112 0.00000 184 3.3272 0.00000 185 3.3343 0.00000 186 3.4151 0.00000 187 3.4342 0.00000 188 3.6388 0.00000 189 3.7383 0.00000 190 3.7911 0.00000 191 3.8522 0.00000 192 3.9955 0.00000 193 4.0561 0.00000 194 4.1201 0.00000 195 4.1360 0.00000 196 4.3714 0.00000 197 4.4338 0.00000 198 4.5106 0.00000 199 4.5261 0.00000 200 4.6608 0.00000 201 4.7086 0.00000 202 4.7277 0.00000 203 4.8248 0.00000 204 4.8890 0.00000 205 4.8909 0.00000 206 4.9974 0.00000 207 5.0523 0.00000 208 5.1455 0.00000 209 5.1683 0.00000 210 5.3455 0.00000 211 5.3753 0.00000 212 5.4346 0.00000 213 5.4607 0.00000 214 5.5122 0.00000 215 5.5773 0.00000 216 5.5848 0.00000 217 5.6467 0.00000 218 5.7862 0.00000 219 5.7975 0.00000 220 5.8658 0.00000 221 5.9193 0.00000 222 5.9502 0.00000 223 5.9833 0.00000 224 6.0109 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4157 2.00000 2 -28.4157 2.00000 3 -26.4499 2.00000 4 -26.4499 2.00000 5 -25.6483 2.00000 6 -25.6483 2.00000 7 -25.5311 2.00000 8 -25.5311 2.00000 9 -25.2037 2.00000 10 -25.2037 2.00000 11 -25.0773 2.00000 12 -25.0773 2.00000 13 -24.6109 2.00000 14 -24.6109 2.00000 15 -24.3397 2.00000 16 -24.3397 2.00000 17 -24.2592 2.00000 18 -24.2592 2.00000 19 -24.2447 2.00000 20 -24.2447 2.00000 21 -24.0027 2.00000 22 -24.0027 2.00000 23 -23.2546 2.00000 24 -23.2546 2.00000 25 -23.1522 2.00000 26 -23.1522 2.00000 27 -22.1600 2.00000 28 -22.1600 2.00000 29 -21.7386 2.00000 30 -21.7386 2.00000 31 -21.4945 2.00000 32 -21.4945 2.00000 33 -21.2147 2.00000 34 -21.2147 2.00000 35 -20.2469 2.00000 36 -20.2469 2.00000 37 -20.1763 2.00000 38 -20.1763 2.00000 39 -20.0180 2.00000 40 -20.0180 2.00000 41 -14.5947 2.00000 42 -14.5947 2.00000 43 -14.3127 2.00000 44 -14.3127 2.00000 45 -13.5427 2.00000 46 -13.5427 2.00000 47 -13.3855 2.00000 48 -13.3855 2.00000 49 -13.0051 2.00000 50 -13.0051 2.00000 51 -12.8766 2.00000 52 -12.8766 2.00000 53 -12.7429 2.00000 54 -12.7429 2.00000 55 -11.8237 2.00000 56 -11.8237 2.00000 57 -11.5720 2.00000 58 -11.5720 2.00000 59 -11.4113 2.00000 60 -11.4113 2.00000 61 -11.2840 2.00000 62 -11.2840 2.00000 63 -10.9069 2.00000 64 -10.9069 2.00000 65 -10.7498 2.00000 66 -10.7498 2.00000 67 -10.6782 2.00000 68 -10.6782 2.00000 69 -10.6236 2.00000 70 -10.6236 2.00000 71 -10.2232 2.00000 72 -10.2232 2.00000 73 -10.0096 2.00000 74 -10.0096 2.00000 75 -9.9364 2.00000 76 -9.9364 2.00000 77 -9.7839 2.00000 78 -9.7839 2.00000 79 -9.7225 2.00000 80 -9.7225 2.00000 81 -9.6540 2.00000 82 -9.6540 2.00000 83 -9.4922 2.00000 84 -9.4922 2.00000 85 -8.9367 2.00000 86 -8.9367 2.00000 87 -8.6398 2.00000 88 -8.6398 2.00000 89 -8.4982 2.00000 90 -8.4982 2.00000 91 -8.3837 2.00000 92 -8.3837 2.00000 93 -8.3578 2.00000 94 -8.3578 2.00000 95 -8.1086 2.00000 96 -8.1086 2.00000 97 -8.0414 2.00000 98 -8.0414 2.00000 99 -7.9660 2.00000 100 -7.9660 2.00000 101 -7.8959 2.00000 102 -7.8959 2.00000 103 -7.7791 2.00000 104 -7.7791 2.00000 105 -7.7172 2.00000 106 -7.7172 2.00000 107 -7.6512 2.00000 108 -7.6512 2.00000 109 -7.5712 2.00000 110 -7.5712 2.00000 111 -7.4807 2.00000 112 -7.4807 2.00000 113 -7.3820 2.00000 114 -7.3820 2.00000 115 -7.0458 2.00000 116 -7.0458 2.00000 117 -6.8160 2.00000 118 -6.8160 2.00000 119 -6.7574 2.00000 120 -6.7574 2.00000 121 -6.5999 2.00000 122 -6.5999 2.00000 123 -6.3959 2.00000 124 -6.3959 2.00000 125 -6.1755 2.00000 126 -6.1755 2.00000 127 -6.0998 2.00000 128 -6.0998 2.00000 129 -6.0522 2.00000 130 -6.0522 2.00000 131 -5.9256 2.00000 132 -5.9256 2.00000 133 -5.2906 2.00000 134 -5.2906 2.00000 135 -5.2445 2.00000 136 -5.2445 2.00000 137 -4.9965 2.00000 138 -4.9965 2.00000 139 -4.7390 2.00000 140 -4.7390 2.00000 141 -4.4327 2.00000 142 -4.4327 2.00000 143 -4.2792 2.00000 144 -4.2792 2.00000 145 -4.1955 2.00000 146 -4.1955 2.00000 147 -3.8587 2.00000 148 -3.8587 2.00000 149 -3.6915 2.00000 150 -3.6915 2.00000 151 -3.6444 2.00000 152 -3.6444 2.00000 153 -3.4245 2.00000 154 -3.4245 2.00000 155 -2.3613 2.00000 156 -2.3613 2.00000 157 -2.1049 2.00000 158 -2.1049 2.00000 159 -1.8508 1.98559 160 -1.8508 1.98558 161 -1.3117 0.00000 162 -1.3117 0.00000 163 0.3074 0.00000 164 0.3074 0.00000 165 1.1143 0.00000 166 1.1143 0.00000 167 1.2648 0.00000 168 1.2648 0.00000 169 1.7374 0.00000 170 1.7374 0.00000 171 2.0359 0.00000 172 2.0359 0.00000 173 2.4470 0.00000 174 2.4470 0.00000 175 2.6678 0.00000 176 2.6678 0.00000 177 2.9114 0.00000 178 2.9114 0.00000 179 3.0489 0.00000 180 3.0489 0.00000 181 3.1335 0.00000 182 3.1335 0.00000 183 3.2690 0.00000 184 3.2690 0.00000 185 3.3195 0.00000 186 3.3195 0.00000 187 3.5681 0.00000 188 3.5681 0.00000 189 3.6744 0.00000 190 3.6745 0.00000 191 3.9433 0.00000 192 3.9433 0.00000 193 4.2159 0.00000 194 4.2159 0.00000 195 4.3021 0.00000 196 4.3021 0.00000 197 4.4540 0.00000 198 4.4540 0.00000 199 4.5518 0.00000 200 4.5518 0.00000 201 4.7154 0.00000 202 4.7154 0.00000 203 4.8430 0.00000 204 4.8430 0.00000 205 4.9384 0.00000 206 4.9384 0.00000 207 5.0619 0.00000 208 5.0619 0.00000 209 5.1174 0.00000 210 5.1174 0.00000 211 5.3595 0.00000 212 5.3595 0.00000 213 5.4544 0.00000 214 5.4544 0.00000 215 5.5695 0.00000 216 5.5695 0.00000 217 5.6895 0.00000 218 5.6895 0.00000 219 5.7235 0.00000 220 5.7235 0.00000 221 5.8300 0.00000 222 5.8300 0.00000 223 5.8960 0.00000 224 5.8960 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4139 2.00000 2 -28.4126 2.00000 3 -26.4498 2.00000 4 -26.4495 2.00000 5 -25.6510 2.00000 6 -25.6288 2.00000 7 -25.5458 2.00000 8 -25.5433 2.00000 9 -25.2004 2.00000 10 -25.1891 2.00000 11 -25.1195 2.00000 12 -25.0641 2.00000 13 -24.6739 2.00000 14 -24.6648 2.00000 15 -24.3392 2.00000 16 -24.3385 2.00000 17 -24.3157 2.00000 18 -24.3098 2.00000 19 -24.1392 2.00000 20 -24.1160 2.00000 21 -24.0088 2.00000 22 -23.9675 2.00000 23 -23.2627 2.00000 24 -23.2518 2.00000 25 -23.1515 2.00000 26 -23.1494 2.00000 27 -22.1589 2.00000 28 -22.1561 2.00000 29 -21.7734 2.00000 30 -21.7659 2.00000 31 -21.4834 2.00000 32 -21.4497 2.00000 33 -21.2334 2.00000 34 -21.1851 2.00000 35 -20.2621 2.00000 36 -20.2302 2.00000 37 -20.1916 2.00000 38 -20.1910 2.00000 39 -20.0311 2.00000 40 -19.9875 2.00000 41 -14.6672 2.00000 42 -14.6650 2.00000 43 -14.3199 2.00000 44 -14.3057 2.00000 45 -13.6687 2.00000 46 -13.6040 2.00000 47 -13.3645 2.00000 48 -13.3511 2.00000 49 -13.0760 2.00000 50 -13.0655 2.00000 51 -12.9508 2.00000 52 -12.9171 2.00000 53 -12.6834 2.00000 54 -12.5256 2.00000 55 -11.8049 2.00000 56 -11.6835 2.00000 57 -11.6173 2.00000 58 -11.5890 2.00000 59 -11.3862 2.00000 60 -11.2917 2.00000 61 -11.2308 2.00000 62 -11.0758 2.00000 63 -10.9512 2.00000 64 -10.8929 2.00000 65 -10.7836 2.00000 66 -10.7318 2.00000 67 -10.7308 2.00000 68 -10.6757 2.00000 69 -10.5786 2.00000 70 -10.5100 2.00000 71 -10.1871 2.00000 72 -10.1436 2.00000 73 -10.0612 2.00000 74 -10.0352 2.00000 75 -9.9780 2.00000 76 -9.9086 2.00000 77 -9.9013 2.00000 78 -9.8673 2.00000 79 -9.7079 2.00000 80 -9.6772 2.00000 81 -9.6394 2.00000 82 -9.6157 2.00000 83 -9.4565 2.00000 84 -9.4449 2.00000 85 -9.0042 2.00000 86 -8.9796 2.00000 87 -8.7385 2.00000 88 -8.6506 2.00000 89 -8.5312 2.00000 90 -8.5107 2.00000 91 -8.4596 2.00000 92 -8.3939 2.00000 93 -8.2590 2.00000 94 -8.2377 2.00000 95 -8.1370 2.00000 96 -8.0722 2.00000 97 -8.0534 2.00000 98 -8.0510 2.00000 99 -8.0229 2.00000 100 -7.9974 2.00000 101 -7.9182 2.00000 102 -7.9108 2.00000 103 -7.8124 2.00000 104 -7.7729 2.00000 105 -7.7565 2.00000 106 -7.7149 2.00000 107 -7.6592 2.00000 108 -7.5908 2.00000 109 -7.5820 2.00000 110 -7.5458 2.00000 111 -7.4967 2.00000 112 -7.4645 2.00000 113 -7.4010 2.00000 114 -7.3484 2.00000 115 -7.1146 2.00000 116 -6.9927 2.00000 117 -6.9021 2.00000 118 -6.7871 2.00000 119 -6.7505 2.00000 120 -6.6860 2.00000 121 -6.6047 2.00000 122 -6.5835 2.00000 123 -6.4050 2.00000 124 -6.2812 2.00000 125 -6.2393 2.00000 126 -6.2343 2.00000 127 -6.1970 2.00000 128 -6.1427 2.00000 129 -6.0535 2.00000 130 -6.0417 2.00000 131 -5.9988 2.00000 132 -5.9795 2.00000 133 -5.3917 2.00000 134 -5.2971 2.00000 135 -5.2628 2.00000 136 -5.1726 2.00000 137 -4.9835 2.00000 138 -4.9571 2.00000 139 -4.7933 2.00000 140 -4.7742 2.00000 141 -4.4831 2.00000 142 -4.3826 2.00000 143 -4.3253 2.00000 144 -4.2638 2.00000 145 -4.1925 2.00000 146 -4.1588 2.00000 147 -3.8713 2.00000 148 -3.8541 2.00000 149 -3.7398 2.00000 150 -3.6622 2.00000 151 -3.6459 2.00000 152 -3.6318 2.00000 153 -3.4275 2.00000 154 -3.3968 2.00000 155 -2.3871 2.00000 156 -2.3377 2.00000 157 -2.1331 2.00000 158 -2.0660 2.00000 159 -1.8564 1.99084 160 -1.8454 1.97827 161 -1.0826 0.00000 162 -0.9773 0.00000 163 -0.0104 0.00000 164 0.0863 0.00000 165 0.7940 0.00000 166 1.0005 0.00000 167 1.4646 0.00000 168 1.5546 0.00000 169 1.8779 0.00000 170 1.8959 0.00000 171 2.0475 0.00000 172 2.0984 0.00000 173 2.5093 0.00000 174 2.5200 0.00000 175 2.6028 0.00000 176 2.7266 0.00000 177 2.8080 0.00000 178 2.8083 0.00000 179 2.9839 0.00000 180 3.0429 0.00000 181 3.1543 0.00000 182 3.1770 0.00000 183 3.2219 0.00000 184 3.2848 0.00000 185 3.3301 0.00000 186 3.3439 0.00000 187 3.5976 0.00000 188 3.6201 0.00000 189 3.6684 0.00000 190 3.6900 0.00000 191 3.8046 0.00000 192 3.8074 0.00000 193 4.0923 0.00000 194 4.1533 0.00000 195 4.2862 0.00000 196 4.2867 0.00000 197 4.3882 0.00000 198 4.4498 0.00000 199 4.5757 0.00000 200 4.6476 0.00000 201 4.6897 0.00000 202 4.8236 0.00000 203 4.8361 0.00000 204 4.9366 0.00000 205 4.9437 0.00000 206 4.9744 0.00000 207 5.0267 0.00000 208 5.1788 0.00000 209 5.2159 0.00000 210 5.3051 0.00000 211 5.3993 0.00000 212 5.4044 0.00000 213 5.4523 0.00000 214 5.5098 0.00000 215 5.5944 0.00000 216 5.6302 0.00000 217 5.6848 0.00000 218 5.6908 0.00000 219 5.7556 0.00000 220 5.8066 0.00000 221 5.8450 0.00000 222 5.8779 0.00000 223 5.9852 0.00000 224 6.0037 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.683 30.962 -0.004 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.570 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.020 -0.002 0.005 -0.004 0.009 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.006 0.020 -0.002 0.004 -0.010 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.008 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.016 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.014 0.003 -0.007 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.008 0.012 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289210 Edisp (eV): -5.29147 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78843.99024 79120.41287-85679.81152 -350.90925 434.57763 210.19102 Hartree 83611.43672 83909.11701-77966.88454 -153.37262 208.94153 143.89638 E(xc) -1470.23764 -1470.10602 -1473.47060 -0.92272 1.17905 0.44092 Local ************************159284.27944 460.41969 -594.52190 -346.91013 n-local -843.65661 -836.22050 -855.00769 -3.08059 1.43836 0.78354 augment 206.25537 209.78449 219.84404 2.82547 -3.23839 -0.35210 Kinetic 6056.17874 6092.34809 6261.59560 45.07215 -47.98126 -8.27053 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71614 -6.65114 -5.82199 0.03911 0.05145 -0.00342 ------------------------------------------------------------------------------------- Total 2.61680 -1.92476 -2.53861 0.07125 0.44649 -0.22433 in kB 2.25883 -1.66146 -2.19134 0.06151 0.38541 -0.19364 external pressure = -0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.392E+01 0.112E+01 0.146E+03 -.323E+01 -.724E+00 -.148E+03 -.738E+00 -.378E+00 0.148E+01 0.441E-03 -.758E-05 -.455E-03 0.392E+01 0.112E+01 0.146E+03 -.323E+01 -.724E+00 -.148E+03 -.738E+00 -.378E+00 0.148E+01 0.443E-03 -.125E-04 -.455E-03 0.291E+00 -.119E+01 -.276E+03 -.602E+00 0.642E+00 0.275E+03 0.316E+00 0.525E+00 0.111E+01 0.152E-03 0.188E-04 -.447E-02 0.291E+00 -.119E+01 -.276E+03 -.602E+00 0.642E+00 0.275E+03 0.316E+00 0.525E+00 0.111E+01 0.152E-03 0.188E-04 -.447E-02 -.849E+01 -.835E+01 -.291E+03 0.696E+01 0.989E+01 0.285E+03 0.159E+01 -.154E+01 0.555E+01 0.447E-03 0.213E-03 -.540E-02 0.433E+01 0.809E+00 0.993E+03 -.593E+01 -.371E+01 -.999E+03 0.160E+01 0.295E+01 0.607E+01 0.152E-02 0.403E-03 -.640E-02 -.849E+01 -.835E+01 -.291E+03 0.696E+01 0.989E+01 0.285E+03 0.159E+01 -.154E+01 0.555E+01 0.447E-03 0.212E-03 -.540E-02 0.433E+01 0.808E+00 0.993E+03 -.593E+01 -.371E+01 -.999E+03 0.160E+01 0.295E+01 0.607E+01 0.152E-02 0.407E-03 -.635E-02 -.184E+03 0.105E+03 -.181E+03 0.219E+03 -.126E+03 0.171E+03 -.350E+02 0.210E+02 0.102E+02 0.114E-02 0.434E-04 -.477E-02 0.213E+03 -.149E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.334E+02 -.265E+02 0.174E+02 0.785E-03 -.124E-02 -.132E-02 -.184E+03 0.105E+03 -.181E+03 0.219E+03 -.126E+03 0.171E+03 -.350E+02 0.210E+02 0.102E+02 0.114E-02 0.434E-04 -.477E-02 0.213E+03 -.149E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.334E+02 -.265E+02 0.174E+02 0.806E-03 -.127E-02 -.132E-02 -.297E+02 -.939E+02 -.846E+03 0.333E+02 0.106E+03 0.878E+03 -.364E+01 -.118E+02 -.313E+02 0.569E-03 0.631E-03 -.798E-02 -.119E+02 0.232E+03 0.126E+04 0.143E+02 -.274E+03 -.129E+04 -.235E+01 0.417E+02 0.336E+02 0.783E-03 -.238E-03 -.309E-04 -.297E+02 -.939E+02 -.846E+03 0.333E+02 0.106E+03 0.878E+03 -.364E+01 -.118E+02 -.313E+02 0.569E-03 0.631E-03 -.798E-02 -.119E+02 0.232E+03 0.126E+04 0.143E+02 -.274E+03 -.129E+04 -.235E+01 0.417E+02 0.336E+02 0.784E-03 -.273E-03 -.407E-04 0.108E+02 -.193E+03 0.546E+02 -.136E+02 0.231E+03 -.871E+02 0.277E+01 -.389E+02 0.326E+02 -.302E-03 0.775E-03 -.124E-02 0.604E+02 0.992E+02 0.483E+03 -.658E+02 -.112E+03 -.453E+03 0.544E+01 0.133E+02 -.298E+02 0.119E-03 0.909E-03 -.348E-02 0.108E+02 -.193E+03 0.546E+02 -.136E+02 0.231E+03 -.871E+02 0.277E+01 -.389E+02 0.326E+02 -.303E-03 0.774E-03 -.124E-02 0.604E+02 0.992E+02 0.483E+03 -.658E+02 -.112E+03 -.453E+03 0.544E+01 0.133E+02 -.298E+02 0.112E-03 0.892E-03 -.344E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.336E+02 0.275E+02 0.604E+01 0.182E-02 0.182E-02 -.406E-02 -.234E+03 -.101E+03 0.104E+04 0.267E+03 0.121E+03 -.105E+04 -.341E+02 -.193E+02 0.790E+01 -.794E-03 -.303E-03 -.161E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.336E+02 0.275E+02 0.604E+01 0.182E-02 0.182E-02 -.406E-02 -.234E+03 -.101E+03 0.104E+04 0.267E+03 0.121E+03 -.105E+04 -.341E+02 -.193E+02 0.790E+01 -.773E-03 -.279E-03 -.160E-02 -.103E+02 -.212E+02 0.212E+03 -.118E+01 0.204E+02 -.250E+03 0.115E+02 0.835E+00 0.376E+02 -.114E-02 -.187E-02 -.815E-03 0.163E+02 0.360E+02 0.591E+03 -.811E+01 -.473E+02 -.565E+03 -.815E+01 0.114E+02 -.264E+02 0.106E-02 -.145E-02 -.432E-02 -.103E+02 -.212E+02 0.212E+03 -.118E+01 0.204E+02 -.250E+03 0.115E+02 0.835E+00 0.376E+02 -.114E-02 -.187E-02 -.813E-03 0.163E+02 0.360E+02 0.591E+03 -.811E+01 -.473E+02 -.565E+03 -.815E+01 0.114E+02 -.264E+02 0.108E-02 -.147E-02 -.432E-02 -.384E+02 0.334E+02 0.795E+02 0.757E+02 -.400E+02 -.604E+02 -.373E+02 0.658E+01 -.192E+02 -.348E-02 0.236E-02 -.288E-02 0.498E+02 -.564E+02 0.753E+03 -.741E+02 0.648E+02 -.743E+03 0.243E+02 -.849E+01 -.991E+01 -.137E-02 -.261E-02 -.968E-03 -.384E+02 0.334E+02 0.795E+02 0.757E+02 -.400E+02 -.604E+02 -.373E+02 0.658E+01 -.192E+02 -.348E-02 0.237E-02 -.289E-02 0.498E+02 -.564E+02 0.753E+03 -.741E+02 0.648E+02 -.743E+03 0.243E+02 -.849E+01 -.991E+01 -.136E-02 -.257E-02 -.970E-03 0.549E+02 -.296E+02 0.174E+03 -.756E+02 0.412E+02 -.144E+03 0.208E+02 -.115E+02 -.301E+02 -.453E-04 -.802E-03 -.677E-03 -.586E+02 -.811E+01 0.513E+03 0.441E+02 -.593E+01 -.488E+03 0.145E+02 0.141E+02 -.254E+02 0.601E-03 -.221E-03 -.372E-02 0.549E+02 -.296E+02 0.174E+03 -.756E+02 0.412E+02 -.144E+03 0.208E+02 -.115E+02 -.301E+02 -.447E-04 -.804E-03 -.690E-03 -.586E+02 -.811E+01 0.513E+03 0.441E+02 -.593E+01 -.488E+03 0.145E+02 0.141E+02 -.254E+02 0.612E-03 -.222E-03 -.370E-02 0.735E+01 -.700E+00 -.747E+03 -.247E+02 0.198E+01 0.774E+03 0.173E+02 -.131E+01 -.273E+02 0.274E-02 -.169E-02 -.109E-01 0.218E+02 0.462E+01 -.108E+04 -.403E+02 0.139E+02 0.110E+04 0.184E+02 -.185E+02 -.272E+02 -.394E-05 -.151E-02 -.139E-01 0.735E+01 -.700E+00 -.747E+03 -.247E+02 0.198E+01 0.774E+03 0.173E+02 -.131E+01 -.273E+02 0.274E-02 -.169E-02 -.109E-01 0.218E+02 0.462E+01 -.108E+04 -.403E+02 0.139E+02 0.110E+04 0.184E+02 -.185E+02 -.272E+02 -.400E-05 -.151E-02 -.139E-01 0.190E+01 0.172E+01 -.796E+03 0.131E+02 0.902E+00 0.822E+03 -.151E+02 -.266E+01 -.269E+02 0.111E-02 0.143E-02 -.110E-01 -.317E+02 0.191E+02 -.107E+04 0.655E+02 -.107E+02 0.109E+04 -.338E+02 -.837E+01 -.190E+02 -.245E-03 0.174E-02 -.154E-01 0.190E+01 0.172E+01 -.796E+03 0.131E+02 0.902E+00 0.822E+03 -.151E+02 -.266E+01 -.269E+02 0.111E-02 0.143E-02 -.110E-01 -.317E+02 0.191E+02 -.107E+04 0.655E+02 -.107E+02 0.109E+04 -.338E+02 -.837E+01 -.190E+02 -.245E-03 0.174E-02 -.154E-01 -.273E+02 -.430E+02 -.110E+04 0.494E+02 0.536E+02 0.106E+04 -.222E+02 -.105E+02 0.344E+02 0.213E-02 -.206E-02 -.148E-01 0.431E+01 -.901E+01 -.413E+03 -.350E+01 0.199E+02 0.439E+03 -.830E+00 -.109E+02 -.263E+02 0.912E-03 0.118E-02 -.680E-02 -.273E+02 -.430E+02 -.110E+04 0.494E+02 0.536E+02 0.106E+04 -.222E+02 -.105E+02 0.344E+02 0.213E-02 -.206E-02 -.148E-01 0.431E+01 -.901E+01 -.413E+03 -.350E+01 0.199E+02 0.439E+03 -.830E+00 -.109E+02 -.263E+02 0.912E-03 0.118E-02 -.680E-02 0.128E+02 -.463E+02 -.299E+02 -.148E+02 0.520E+02 0.355E+02 0.211E+01 -.572E+01 -.562E+01 0.219E-03 -.135E-03 -.272E-03 0.126E+01 0.142E+02 0.176E+03 0.507E+00 -.172E+02 -.180E+03 -.180E+01 0.298E+01 0.482E+01 0.482E-03 -.184E-03 -.754E-03 0.128E+02 -.463E+02 -.299E+02 -.148E+02 0.520E+02 0.355E+02 0.211E+01 -.572E+01 -.562E+01 0.219E-03 -.135E-03 -.271E-03 0.126E+01 0.142E+02 0.176E+03 0.507E+00 -.172E+02 -.180E+03 -.180E+01 0.298E+01 0.482E+01 0.488E-03 -.192E-03 -.759E-03 -.473E+02 0.338E+02 -.186E+01 0.533E+02 -.386E+02 0.511E+01 -.589E+01 0.482E+01 -.321E+01 -.114E-03 0.116E-03 -.243E-03 0.390E+02 -.224E+02 0.130E+03 -.441E+02 0.274E+02 -.132E+03 0.517E+01 -.504E+01 0.187E+01 0.155E-03 0.341E-04 -.558E-03 -.473E+02 0.338E+02 -.186E+01 0.533E+02 -.386E+02 0.511E+01 -.589E+01 0.482E+01 -.321E+01 -.114E-03 0.116E-03 -.243E-03 0.390E+02 -.224E+02 0.130E+03 -.441E+02 0.274E+02 -.132E+03 0.517E+01 -.504E+01 0.187E+01 0.156E-03 0.288E-04 -.554E-03 0.522E+02 0.542E+02 0.484E+02 -.581E+02 -.597E+02 -.506E+02 0.582E+01 0.557E+01 0.221E+01 -.225E-03 -.121E-03 -.353E-04 -.369E+02 -.238E+02 0.115E+03 0.434E+02 0.277E+02 -.115E+03 -.635E+01 -.381E+01 -.427E+00 -.353E-03 -.124E-03 -.358E-03 0.522E+02 0.542E+02 0.484E+02 -.581E+02 -.597E+02 -.506E+02 0.582E+01 0.557E+01 0.221E+01 -.225E-03 -.121E-03 -.355E-04 -.369E+02 -.238E+02 0.115E+03 0.434E+02 0.277E+02 -.115E+03 -.635E+01 -.381E+01 -.427E+00 -.350E-03 -.119E-03 -.362E-03 0.309E+02 -.575E+02 0.277E+02 -.342E+02 0.647E+02 -.288E+02 0.331E+01 -.718E+01 0.115E+01 -.923E-04 -.837E-04 -.201E-03 -.963E+01 0.239E+02 0.191E+03 0.103E+02 -.295E+02 -.195E+03 -.707E+00 0.563E+01 0.461E+01 -.210E-03 -.486E-03 -.442E-03 0.309E+02 -.575E+02 0.277E+02 -.342E+02 0.647E+02 -.288E+02 0.331E+01 -.718E+01 0.115E+01 -.924E-04 -.832E-04 -.202E-03 -.963E+01 0.239E+02 0.191E+03 0.103E+02 -.295E+02 -.195E+03 -.707E+00 0.563E+01 0.461E+01 -.207E-03 -.474E-03 -.441E-03 -.676E+02 -.159E+02 0.704E+02 0.748E+02 0.167E+02 -.731E+02 -.735E+01 -.885E+00 0.273E+01 0.729E-04 0.159E-03 -.260E-03 -.207E+01 -.225E+01 0.160E+03 -.873E+00 0.271E+01 -.164E+03 0.300E+01 -.472E+00 0.447E+01 -.512E-03 0.900E-04 -.984E-03 -.676E+02 -.159E+02 0.704E+02 0.748E+02 0.167E+02 -.731E+02 -.735E+01 -.885E+00 0.273E+01 0.725E-04 0.158E-03 -.263E-03 -.207E+01 -.225E+01 0.160E+03 -.873E+00 0.271E+01 -.164E+03 0.300E+01 -.472E+00 0.447E+01 -.506E-03 0.898E-04 -.977E-03 0.300E+02 0.290E+02 0.827E+02 -.323E+02 -.331E+02 -.868E+02 0.225E+01 0.410E+01 0.396E+01 0.517E-04 0.224E-03 -.748E-04 -.605E+02 -.360E+02 0.111E+03 0.672E+02 0.401E+02 -.113E+03 -.677E+01 -.410E+01 0.144E+01 0.862E-04 -.983E-04 -.277E-03 0.300E+02 0.290E+02 0.827E+02 -.323E+02 -.331E+02 -.868E+02 0.225E+01 0.410E+01 0.396E+01 0.522E-04 0.225E-03 -.787E-04 -.605E+02 -.360E+02 0.111E+03 0.672E+02 0.401E+02 -.113E+03 -.677E+01 -.410E+01 0.144E+01 0.864E-04 -.974E-04 -.275E-03 0.431E+01 -.177E+02 -.424E+02 -.559E+01 0.218E+02 0.370E+02 0.128E+01 -.405E+01 0.542E+01 -.226E-04 0.286E-04 -.156E-02 0.159E+02 0.656E+02 -.153E+03 -.165E+02 -.731E+02 0.151E+03 0.560E+00 0.747E+01 0.203E+01 -.518E-04 -.216E-03 -.230E-02 0.431E+01 -.177E+02 -.424E+02 -.559E+01 0.218E+02 0.370E+02 0.128E+01 -.405E+01 0.542E+01 -.226E-04 0.285E-04 -.156E-02 0.159E+02 0.656E+02 -.153E+03 -.165E+02 -.731E+02 0.151E+03 0.560E+00 0.747E+01 0.203E+01 -.518E-04 -.216E-03 -.230E-02 -.492E+02 0.137E+02 -.100E+03 0.554E+02 -.176E+02 0.985E+02 -.616E+01 0.387E+01 0.152E+01 0.719E-04 -.800E-04 -.161E-02 -.491E+02 -.168E+02 -.143E+03 0.552E+02 0.191E+02 0.140E+03 -.602E+01 -.222E+01 0.349E+01 0.672E-04 0.151E-03 -.239E-02 -.492E+02 0.137E+02 -.100E+03 0.554E+02 -.176E+02 0.985E+02 -.616E+01 0.387E+01 0.152E+01 0.719E-04 -.800E-04 -.161E-02 -.491E+02 -.168E+02 -.143E+03 0.552E+02 0.191E+02 0.140E+03 -.602E+01 -.222E+01 0.349E+01 0.671E-04 0.151E-03 -.239E-02 0.426E+02 0.180E+02 -.109E+03 -.482E+02 -.220E+02 0.107E+03 0.561E+01 0.398E+01 0.148E+01 -.160E-03 -.176E-04 -.167E-02 0.704E+02 -.308E+02 -.184E+03 -.778E+02 0.341E+02 0.184E+03 0.745E+01 -.340E+01 -.693E-01 -.342E-03 0.335E-03 -.260E-02 0.426E+02 0.180E+02 -.109E+03 -.482E+02 -.220E+02 0.107E+03 0.561E+01 0.398E+01 0.148E+01 -.160E-03 -.175E-04 -.167E-02 0.704E+02 -.308E+02 -.184E+03 -.778E+02 0.341E+02 0.184E+03 0.745E+01 -.340E+01 -.693E-01 -.342E-03 0.335E-03 -.260E-02 -.339E+01 -.154E+02 -.497E+02 0.442E+01 0.194E+02 0.444E+02 -.104E+01 -.394E+01 0.531E+01 0.682E-04 -.632E-04 -.116E-02 -.356E+00 0.547E+02 -.136E+03 -.714E+00 -.611E+02 0.133E+03 0.108E+01 0.640E+01 0.349E+01 0.650E-04 -.496E-03 -.272E-02 -.339E+01 -.154E+02 -.497E+02 0.442E+01 0.194E+02 0.444E+02 -.104E+01 -.394E+01 0.531E+01 0.682E-04 -.631E-04 -.116E-02 -.356E+00 0.547E+02 -.136E+03 -.714E+00 -.611E+02 0.133E+03 0.108E+01 0.640E+01 0.349E+01 0.650E-04 -.497E-03 -.272E-02 0.675E+02 -.433E+02 -.215E+03 -.742E+02 0.474E+02 0.218E+03 0.675E+01 -.417E+01 -.277E+01 -.597E-03 0.292E-03 -.171E-02 0.376E+02 0.498E+01 -.464E+01 -.443E+02 -.607E+01 0.377E+00 0.663E+01 0.106E+01 0.421E+01 -.134E-04 -.443E-04 -.769E-03 0.675E+02 -.433E+02 -.215E+03 -.742E+02 0.474E+02 0.218E+03 0.675E+01 -.417E+01 -.277E+01 -.597E-03 0.292E-03 -.171E-02 0.376E+02 0.498E+01 -.464E+01 -.443E+02 -.607E+01 0.377E+00 0.663E+01 0.106E+01 0.421E+01 -.134E-04 -.442E-04 -.769E-03 -.255E+02 0.520E+02 -.243E+03 0.280E+02 -.578E+02 0.249E+03 -.252E+01 0.573E+01 -.571E+01 0.487E-03 -.516E-03 -.133E-02 -.332E+02 0.202E+02 -.672E+01 0.397E+02 -.228E+02 0.262E+01 -.639E+01 0.252E+01 0.400E+01 -.140E-03 0.198E-03 -.699E-03 -.255E+02 0.520E+02 -.243E+03 0.280E+02 -.578E+02 0.249E+03 -.252E+01 0.573E+01 -.571E+01 0.487E-03 -.516E-03 -.133E-02 -.332E+02 0.202E+02 -.672E+01 0.397E+02 -.228E+02 0.262E+01 -.639E+01 0.252E+01 0.400E+01 -.140E-03 0.198E-03 -.699E-03 ----------------------------------------------------------------------------------------------- 0.151E+02 0.434E+02 0.129E+03 0.547E-12 0.245E-12 0.307E-11 -.151E+02 -.434E+02 -.129E+03 0.160E-01 -.707E-02 -.305E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20675 -0.10453 15.12426 -0.038802 0.026414 0.012984 3.39848 4.84576 15.12426 -0.038802 0.026414 0.012984 6.97297 9.12342 21.19346 -0.000386 -0.035116 0.018193 3.36774 4.17312 21.19346 -0.000386 -0.035116 0.018193 3.20754 8.18205 18.95820 0.064871 -0.007501 -0.032931 3.81818 1.55334 12.62228 0.010897 0.046886 -0.109334 6.81278 3.23176 18.95820 0.064871 -0.007501 -0.032931 0.21295 6.50363 12.62228 0.010897 0.046886 -0.109334 0.85283 2.44207 18.73924 -0.028765 0.010205 0.002028 6.33173 7.45558 12.32909 0.054307 0.007579 0.027481 4.45806 7.39237 18.73924 -0.028765 0.010205 0.002028 2.72649 2.50528 12.32909 0.054307 0.007579 0.027481 3.30386 8.78822 20.39352 0.017122 -0.011709 0.038824 3.88376 0.40954 11.74648 0.015184 0.025802 -0.017911 6.90909 3.83792 20.39352 0.017122 -0.011709 0.038824 0.27853 5.35984 11.74648 0.015184 0.025802 -0.017911 3.06630 9.27797 18.02701 -0.017255 -0.010465 -0.001594 3.58484 1.01359 14.08286 0.031134 -0.004588 0.096946 6.67154 4.32767 18.02701 -0.017255 -0.010465 -0.001594 -0.02039 5.96388 14.08286 0.031134 -0.004588 0.096946 2.05717 7.24691 18.96117 -0.018914 -0.000294 0.001087 5.13396 2.30858 12.69235 -0.104554 -0.040675 0.026010 5.66241 2.29661 18.96117 -0.018914 -0.000294 0.001087 1.52873 7.25887 12.69235 -0.104554 -0.040675 0.026010 1.18964 0.68392 16.47802 -0.015194 0.023161 0.036814 5.39268 8.84546 14.24487 0.020075 0.006783 -0.018723 4.79487 5.63422 16.47802 -0.015194 0.023161 0.036814 1.78744 3.89517 14.24487 0.020075 0.006783 -0.018723 1.91740 5.14821 16.70913 0.005476 0.036631 -0.032967 4.86046 4.66360 13.81815 -0.068689 -0.081124 -0.050707 5.52263 0.19792 16.70913 0.005476 0.036631 -0.032967 1.25522 9.61390 13.81815 -0.068689 -0.081124 -0.050707 0.52276 7.76335 15.86977 0.104549 0.032784 0.007741 6.64734 1.92672 14.67756 -0.015673 0.018674 -0.094355 4.12800 2.81306 15.86977 0.104549 0.032784 0.007741 3.04211 6.87702 14.67756 -0.015673 0.018674 -0.094355 1.26142 0.63796 20.60059 -0.072834 -0.049643 0.007186 1.31095 7.90083 21.93980 -0.045573 0.053393 0.076679 4.86665 5.58826 20.60059 -0.072834 -0.049643 0.007186 4.91619 2.95054 21.93980 -0.045573 0.053393 0.076679 1.77167 5.43983 20.78258 -0.034593 -0.046130 0.011991 1.95209 2.82446 22.08888 -0.120237 0.054699 -0.027944 5.37691 0.48953 20.78258 -0.034593 -0.046130 0.011991 5.55733 7.77476 22.08888 -0.120237 0.054699 -0.027944 3.46783 5.07819 23.13031 -0.060240 0.095760 -0.018266 3.26810 3.25809 19.42795 -0.022633 0.100693 0.098093 7.07307 0.12789 23.13031 -0.060240 0.095760 -0.018266 6.87334 8.20839 19.42795 -0.022633 0.100693 0.098093 0.95305 1.34303 17.15632 -0.013648 0.000819 -0.027118 5.71143 8.32939 13.40240 -0.023056 -0.003981 0.026112 4.55828 6.29333 17.15632 -0.013648 0.000819 -0.027118 2.10619 3.37910 13.40240 -0.023056 -0.003981 0.026112 1.88187 0.12350 16.87947 0.008253 -0.006533 0.008643 4.70660 9.52375 13.98392 0.023512 -0.047323 -0.006921 5.48710 5.07380 16.87947 0.008253 -0.006533 0.008643 1.10137 4.57345 13.98392 0.023512 -0.047323 -0.006921 1.22546 4.51242 16.44694 -0.011049 0.005534 -0.010603 5.71998 5.16420 13.86979 0.093892 0.079495 0.022863 4.83069 9.46272 16.44694 -0.011049 0.005534 -0.010603 2.11474 0.21391 13.86979 0.093892 0.079495 0.022863 1.49061 6.02498 16.55720 0.024719 -0.021211 0.047961 4.97188 3.88523 13.19783 -0.004531 -0.003765 -0.009007 5.09584 1.07469 16.55720 0.024719 -0.021211 0.047961 1.36665 8.83553 13.19783 -0.004531 -0.003765 -0.009007 1.44340 7.86996 15.52329 -0.065909 -0.022278 0.028115 6.06246 2.03266 13.80937 0.037851 -0.021041 0.071863 5.04864 2.91967 15.52329 -0.065909 -0.022278 0.028115 2.45722 6.98295 13.80937 0.037851 -0.021041 0.071863 0.17001 7.07205 15.18470 -0.048707 -0.032223 -0.053301 0.26218 2.42924 14.49128 -0.006698 -0.031678 0.010791 3.77524 2.12175 15.18470 -0.048707 -0.032223 -0.053301 3.86742 7.37953 14.49128 -0.006698 -0.031678 0.010791 1.08113 1.23214 19.79895 -0.007103 -0.006176 0.015860 1.24709 6.95009 21.66845 -0.002121 -0.027621 -0.036466 4.68636 6.18244 19.79895 -0.007103 -0.006176 0.015860 4.85232 1.99979 21.66845 -0.002121 -0.027621 -0.036466 2.08647 0.11833 20.38460 0.013534 -0.028065 0.019285 2.13449 8.19346 21.44992 0.038733 0.035610 -0.043617 5.69171 5.06863 20.38460 0.013534 -0.028065 0.019285 5.73973 3.24317 21.44992 0.038733 0.035610 -0.043617 0.97028 4.87016 20.55874 -0.011590 0.014904 -0.016629 1.05840 3.22380 22.09026 0.148424 -0.059651 -0.070098 4.57552 -0.08014 20.55874 -0.011590 0.014904 -0.016629 4.66363 8.17410 22.09026 0.148424 -0.059651 -0.070098 1.92291 6.04201 19.97525 -0.001227 0.025466 -0.002642 1.78962 1.96259 21.60391 0.024455 0.026621 0.009494 5.52815 1.09171 19.97525 -0.001227 0.025466 -0.002642 5.39486 6.91289 21.60391 0.024455 0.026621 0.009494 2.68306 5.54112 23.47255 0.052224 -0.008094 0.000788 2.44750 3.12076 18.89901 -0.053691 -0.024736 -0.014891 6.28830 0.59083 23.47255 0.052224 -0.008094 0.000788 6.05274 8.07106 18.89901 -0.053691 -0.024736 -0.014891 0.12668 -0.52266 23.80265 0.005334 -0.046755 0.044564 0.45023 7.89343 18.92618 0.119127 -0.049540 -0.072371 3.73191 4.42764 23.80265 0.005334 -0.046755 0.044564 4.05547 2.94313 18.92618 0.119127 -0.049540 -0.072371 ----------------------------------------------------------------------------------- total drift: -0.004432 -0.009601 0.010348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6428332468 eV energy without entropy= -504.6374803377 energy(sigma->0) = -504.64015679 d Force = 0.6926002E-03[-0.258E-02, 0.397E-02] d Energy = 0.7161175E-03-0.235E-04 d Force = 0.1998081E+02[ 0.203E+02, 0.196E+02] d Ewald = 0.1998220E+02-0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4853004E-02 (-0.4036495E+00) number of electron 320.0000017 magnetization augmentation part 24.2866600 magnetization free energy = -0.499346504656E+03 energy without entropy= -0.499340716532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7432940E-02 (-0.7951337E-02) number of electron 320.0000017 magnetization augmentation part 24.2878452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.499353937596E+03 energy without entropy= -0.499348405441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3668569E-03 (-0.1282369E-03) number of electron 320.0000017 magnetization augmentation part 24.2856477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 1.0112 1.8873 free energy = -0.499353570739E+03 energy without entropy= -0.499347640634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4543597E-04 (-0.1130391E-03) number of electron 320.0000017 magnetization augmentation part 24.2879912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 2.1000 0.8814 0.8114 free energy = -0.499353525303E+03 energy without entropy= -0.499348677309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1144460E-04 (-0.2363800E-04) number of electron 320.0000017 magnetization augmentation part 24.2845075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 2.3088 1.0118 1.0118 0.4837 free energy = -0.499353513859E+03 energy without entropy= -0.499347273502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7155886E-05 (-0.6829928E-05) number of electron 320.0000017 magnetization augmentation part 24.2845075 magnetization free energy = -0.499353506703E+03 energy without entropy= -0.499347992064E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5699 2 -41.5699 3 -44.6496 4 -44.6496 5 -99.9728 6 -95.9539 7 -99.9728 8 -95.9539 9 -79.7537 10 -75.6091 11 -79.7537 12 -75.6091 13 -80.0096 14 -75.2229 15 -80.0096 16 -75.2229 17 -79.3016 18 -76.1196 19 -79.3016 20 -76.1196 21 -79.6541 22 -75.8795 23 -79.6541 24 -75.8795 25 -78.4316 26 -77.0222 27 -78.4316 28 -77.0222 29 -78.4962 30 -76.5831 31 -78.4962 32 -76.5831 33 -77.5276 34 -77.2489 35 -77.5276 36 -77.2489 37 -80.7035 38 -80.7103 39 -80.7035 40 -80.7103 41 -80.6199 42 -80.8016 43 -80.6199 44 -80.8016 45 -81.7472 46 -79.9192 47 -81.7472 48 -79.9192 49 -42.3630 50 -39.4168 51 -42.3630 52 -39.4168 53 -42.2007 54 -40.3034 55 -42.2007 56 -40.3034 57 -42.3506 58 -39.8551 59 -42.3506 60 -39.8551 61 -42.0115 62 -39.6904 63 -42.0115 64 -39.6904 65 -41.2818 66 -39.5412 67 -41.2818 68 -39.5412 69 -40.0760 70 -40.9823 71 -40.0760 72 -40.9823 73 -43.5552 74 -44.2273 75 -43.5552 76 -44.2273 77 -43.9930 78 -43.9760 79 -43.9930 80 -43.9760 81 -43.7391 82 -44.7926 83 -43.7391 84 -44.7926 85 -43.4570 86 -43.9135 87 -43.4570 88 -43.9135 89 -45.6278 90 -43.2877 91 -45.6278 92 -43.2877 93 -45.5341 94 -43.2445 95 -45.5341 96 -43.2445 E-fermi : -1.7688 XC(G=0): -4.2793 alpha+bet : -3.1374 Fermi energy: -1.7687809694 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4214 2.00000 2 -28.4034 2.00000 3 -26.4509 2.00000 4 -26.4428 2.00000 5 -25.6937 2.00000 6 -25.6181 2.00000 7 -25.5158 2.00000 8 -25.4584 2.00000 9 -25.3632 2.00000 10 -25.1655 2.00000 11 -25.0502 2.00000 12 -25.0323 2.00000 13 -24.6030 2.00000 14 -24.6022 2.00000 15 -24.3562 2.00000 16 -24.3344 2.00000 17 -24.2585 2.00000 18 -24.2503 2.00000 19 -24.2497 2.00000 20 -24.2293 2.00000 21 -24.0595 2.00000 22 -23.9516 2.00000 23 -23.2695 2.00000 24 -23.2454 2.00000 25 -23.1496 2.00000 26 -23.1496 2.00000 27 -22.1554 2.00000 28 -22.1552 2.00000 29 -21.7504 2.00000 30 -21.7439 2.00000 31 -21.5419 2.00000 32 -21.4560 2.00000 33 -21.2513 2.00000 34 -21.1542 2.00000 35 -20.2896 2.00000 36 -20.2309 2.00000 37 -20.1963 2.00000 38 -20.1659 2.00000 39 -20.0525 2.00000 40 -19.9830 2.00000 41 -14.7476 2.00000 42 -14.3375 2.00000 43 -14.2980 2.00000 44 -14.2974 2.00000 45 -13.7835 2.00000 46 -13.6552 2.00000 47 -13.3427 2.00000 48 -13.2358 2.00000 49 -13.0719 2.00000 50 -12.9690 2.00000 51 -12.9102 2.00000 52 -12.7747 2.00000 53 -12.7185 2.00000 54 -12.6044 2.00000 55 -12.0098 2.00000 56 -11.8072 2.00000 57 -11.6324 2.00000 58 -11.5205 2.00000 59 -11.5102 2.00000 60 -11.3704 2.00000 61 -11.3101 2.00000 62 -11.1185 2.00000 63 -10.9957 2.00000 64 -10.9274 2.00000 65 -10.8024 2.00000 66 -10.7844 2.00000 67 -10.6681 2.00000 68 -10.6018 2.00000 69 -10.4793 2.00000 70 -10.4772 2.00000 71 -10.3480 2.00000 72 -10.1746 2.00000 73 -10.0704 2.00000 74 -10.0074 2.00000 75 -9.9980 2.00000 76 -9.9592 2.00000 77 -9.9012 2.00000 78 -9.7422 2.00000 79 -9.7196 2.00000 80 -9.7110 2.00000 81 -9.6662 2.00000 82 -9.5588 2.00000 83 -9.5262 2.00000 84 -9.4083 2.00000 85 -9.1221 2.00000 86 -8.8093 2.00000 87 -8.6700 2.00000 88 -8.6241 2.00000 89 -8.5337 2.00000 90 -8.4261 2.00000 91 -8.4129 2.00000 92 -8.3580 2.00000 93 -8.3532 2.00000 94 -8.2937 2.00000 95 -8.1302 2.00000 96 -8.1256 2.00000 97 -8.0712 2.00000 98 -8.0256 2.00000 99 -7.9538 2.00000 100 -7.9022 2.00000 101 -7.8864 2.00000 102 -7.8415 2.00000 103 -7.8070 2.00000 104 -7.7620 2.00000 105 -7.7617 2.00000 106 -7.7472 2.00000 107 -7.7146 2.00000 108 -7.6439 2.00000 109 -7.6382 2.00000 110 -7.5772 2.00000 111 -7.5526 2.00000 112 -7.4436 2.00000 113 -7.4167 2.00000 114 -7.2483 2.00000 115 -7.0600 2.00000 116 -6.9009 2.00000 117 -6.8151 2.00000 118 -6.7386 2.00000 119 -6.7047 2.00000 120 -6.7014 2.00000 121 -6.6665 2.00000 122 -6.6619 2.00000 123 -6.4658 2.00000 124 -6.4168 2.00000 125 -6.2423 2.00000 126 -6.2036 2.00000 127 -6.0994 2.00000 128 -6.0789 2.00000 129 -6.0412 2.00000 130 -5.9773 2.00000 131 -5.9488 2.00000 132 -5.8905 2.00000 133 -5.3452 2.00000 134 -5.3046 2.00000 135 -5.2772 2.00000 136 -5.1984 2.00000 137 -5.0121 2.00000 138 -4.9592 2.00000 139 -4.8071 2.00000 140 -4.6900 2.00000 141 -4.4722 2.00000 142 -4.4253 2.00000 143 -4.3585 2.00000 144 -4.2407 2.00000 145 -4.2022 2.00000 146 -4.0990 2.00000 147 -3.8638 2.00000 148 -3.8433 2.00000 149 -3.7313 2.00000 150 -3.7219 2.00000 151 -3.6222 2.00000 152 -3.6027 2.00000 153 -3.4819 2.00000 154 -3.3799 2.00000 155 -2.4024 2.00000 156 -2.3406 2.00000 157 -2.1632 2.00000 158 -2.0639 2.00000 159 -1.8646 1.99328 160 -1.8356 1.94129 161 -1.7250 0.21602 162 -0.5282 0.00000 163 -0.0589 0.00000 164 0.1118 0.00000 165 0.6803 0.00000 166 1.0649 0.00000 167 1.4665 0.00000 168 1.6802 0.00000 169 1.8168 0.00000 170 1.8993 0.00000 171 1.9891 0.00000 172 2.1652 0.00000 173 2.4467 0.00000 174 2.4698 0.00000 175 2.7124 0.00000 176 2.7129 0.00000 177 2.8329 0.00000 178 2.8995 0.00000 179 2.9134 0.00000 180 3.0234 0.00000 181 3.0309 0.00000 182 3.1210 0.00000 183 3.1854 0.00000 184 3.2071 0.00000 185 3.2906 0.00000 186 3.4561 0.00000 187 3.5142 0.00000 188 3.6929 0.00000 189 3.6961 0.00000 190 3.7754 0.00000 191 3.8593 0.00000 192 3.9598 0.00000 193 4.0092 0.00000 194 4.1494 0.00000 195 4.1609 0.00000 196 4.2236 0.00000 197 4.3354 0.00000 198 4.3380 0.00000 199 4.4942 0.00000 200 4.5135 0.00000 201 4.6944 0.00000 202 4.7579 0.00000 203 4.9134 0.00000 204 4.9664 0.00000 205 5.0676 0.00000 206 5.1511 0.00000 207 5.1760 0.00000 208 5.2464 0.00000 209 5.2533 0.00000 210 5.3403 0.00000 211 5.3705 0.00000 212 5.4418 0.00000 213 5.5216 0.00000 214 5.5801 0.00000 215 5.6507 0.00000 216 5.6655 0.00000 217 5.7248 0.00000 218 5.7634 0.00000 219 5.7719 0.00000 220 5.8796 0.00000 221 5.9376 0.00000 222 5.9405 0.00000 223 5.9887 0.00000 224 6.0533 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4146 2.00000 2 -28.4055 2.00000 3 -26.4486 2.00000 4 -26.4446 2.00000 5 -25.6781 2.00000 6 -25.6410 2.00000 7 -25.5033 2.00000 8 -25.4746 2.00000 9 -25.3165 2.00000 10 -25.2158 2.00000 11 -25.0571 2.00000 12 -25.0481 2.00000 13 -24.6591 2.00000 14 -24.6476 2.00000 15 -24.3500 2.00000 16 -24.3390 2.00000 17 -24.3151 2.00000 18 -24.3028 2.00000 19 -24.1359 2.00000 20 -24.1104 2.00000 21 -24.0247 2.00000 22 -23.9522 2.00000 23 -23.2667 2.00000 24 -23.2548 2.00000 25 -23.1478 2.00000 26 -23.1475 2.00000 27 -22.1528 2.00000 28 -22.1527 2.00000 29 -21.7763 2.00000 30 -21.7753 2.00000 31 -21.4990 2.00000 32 -21.4546 2.00000 33 -21.2194 2.00000 34 -21.1746 2.00000 35 -20.2697 2.00000 36 -20.2357 2.00000 37 -20.2034 2.00000 38 -20.1929 2.00000 39 -20.0279 2.00000 40 -19.9933 2.00000 41 -14.7339 2.00000 42 -14.5527 2.00000 43 -14.3116 2.00000 44 -14.3027 2.00000 45 -13.7839 2.00000 46 -13.7037 2.00000 47 -13.2919 2.00000 48 -13.2359 2.00000 49 -13.0744 2.00000 50 -13.0275 2.00000 51 -12.9690 2.00000 52 -12.8852 2.00000 53 -12.6620 2.00000 54 -12.4891 2.00000 55 -11.9336 2.00000 56 -11.8726 2.00000 57 -11.5344 2.00000 58 -11.4839 2.00000 59 -11.3529 2.00000 60 -11.2667 2.00000 61 -11.2190 2.00000 62 -11.1155 2.00000 63 -10.9539 2.00000 64 -10.9243 2.00000 65 -10.7777 2.00000 66 -10.6944 2.00000 67 -10.6901 2.00000 68 -10.6832 2.00000 69 -10.5286 2.00000 70 -10.5270 2.00000 71 -10.2555 2.00000 72 -10.1472 2.00000 73 -10.1104 2.00000 74 -10.0073 2.00000 75 -9.9550 2.00000 76 -9.9237 2.00000 77 -9.9093 2.00000 78 -9.8911 2.00000 79 -9.7260 2.00000 80 -9.6968 2.00000 81 -9.6521 2.00000 82 -9.5609 2.00000 83 -9.4735 2.00000 84 -9.3755 2.00000 85 -9.0747 2.00000 86 -8.8220 2.00000 87 -8.7620 2.00000 88 -8.6418 2.00000 89 -8.5316 2.00000 90 -8.4477 2.00000 91 -8.4224 2.00000 92 -8.4153 2.00000 93 -8.2750 2.00000 94 -8.2506 2.00000 95 -8.0904 2.00000 96 -8.0858 2.00000 97 -8.0567 2.00000 98 -8.0439 2.00000 99 -8.0232 2.00000 100 -8.0105 2.00000 101 -7.9400 2.00000 102 -7.9386 2.00000 103 -7.8481 2.00000 104 -7.8101 2.00000 105 -7.7304 2.00000 106 -7.6958 2.00000 107 -7.6560 2.00000 108 -7.6471 2.00000 109 -7.5859 2.00000 110 -7.5634 2.00000 111 -7.5365 2.00000 112 -7.4794 2.00000 113 -7.4021 2.00000 114 -7.3796 2.00000 115 -6.9914 2.00000 116 -6.9613 2.00000 117 -6.7977 2.00000 118 -6.7626 2.00000 119 -6.7228 2.00000 120 -6.7210 2.00000 121 -6.6432 2.00000 122 -6.6078 2.00000 123 -6.3566 2.00000 124 -6.3561 2.00000 125 -6.2423 2.00000 126 -6.2388 2.00000 127 -6.2059 2.00000 128 -6.0948 2.00000 129 -6.0496 2.00000 130 -6.0366 2.00000 131 -5.9960 2.00000 132 -5.9825 2.00000 133 -5.3682 2.00000 134 -5.3255 2.00000 135 -5.2705 2.00000 136 -5.2043 2.00000 137 -4.9900 2.00000 138 -4.9573 2.00000 139 -4.7969 2.00000 140 -4.7403 2.00000 141 -4.4553 2.00000 142 -4.4456 2.00000 143 -4.3017 2.00000 144 -4.2546 2.00000 145 -4.2046 2.00000 146 -4.1692 2.00000 147 -3.8722 2.00000 148 -3.8655 2.00000 149 -3.7080 2.00000 150 -3.6987 2.00000 151 -3.6283 2.00000 152 -3.6268 2.00000 153 -3.4452 2.00000 154 -3.3944 2.00000 155 -2.3757 2.00000 156 -2.3462 2.00000 157 -2.1348 2.00000 158 -2.0858 2.00000 159 -1.8643 1.99307 160 -1.8502 1.97870 161 -1.3744 0.00000 162 -0.6341 0.00000 163 0.1126 0.00000 164 0.2312 0.00000 165 0.5188 0.00000 166 0.9693 0.00000 167 1.2783 0.00000 168 1.5232 0.00000 169 1.6760 0.00000 170 1.8202 0.00000 171 2.1225 0.00000 172 2.3001 0.00000 173 2.4114 0.00000 174 2.4775 0.00000 175 2.6124 0.00000 176 2.7090 0.00000 177 2.7621 0.00000 178 2.8824 0.00000 179 3.0758 0.00000 180 3.1219 0.00000 181 3.1911 0.00000 182 3.2031 0.00000 183 3.3155 0.00000 184 3.3312 0.00000 185 3.3480 0.00000 186 3.4319 0.00000 187 3.4441 0.00000 188 3.6442 0.00000 189 3.7450 0.00000 190 3.7943 0.00000 191 3.8725 0.00000 192 4.0124 0.00000 193 4.0640 0.00000 194 4.1405 0.00000 195 4.1545 0.00000 196 4.3783 0.00000 197 4.4430 0.00000 198 4.5153 0.00000 199 4.5625 0.00000 200 4.6637 0.00000 201 4.7425 0.00000 202 4.7501 0.00000 203 4.8279 0.00000 204 4.8995 0.00000 205 4.9022 0.00000 206 5.0042 0.00000 207 5.0655 0.00000 208 5.1675 0.00000 209 5.1802 0.00000 210 5.3684 0.00000 211 5.3850 0.00000 212 5.4457 0.00000 213 5.4857 0.00000 214 5.5239 0.00000 215 5.5955 0.00000 216 5.6046 0.00000 217 5.6541 0.00000 218 5.7901 0.00000 219 5.7990 0.00000 220 5.8760 0.00000 221 5.9327 0.00000 222 5.9531 0.00000 223 5.9947 0.00000 224 6.0248 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4124 2.00000 2 -28.4124 2.00000 3 -26.4468 2.00000 4 -26.4468 2.00000 5 -25.6501 2.00000 6 -25.6501 2.00000 7 -25.5269 2.00000 8 -25.5269 2.00000 9 -25.2021 2.00000 10 -25.2021 2.00000 11 -25.0737 2.00000 12 -25.0737 2.00000 13 -24.6023 2.00000 14 -24.6023 2.00000 15 -24.3454 2.00000 16 -24.3454 2.00000 17 -24.2535 2.00000 18 -24.2535 2.00000 19 -24.2410 2.00000 20 -24.2410 2.00000 21 -24.0005 2.00000 22 -24.0005 2.00000 23 -23.2577 2.00000 24 -23.2577 2.00000 25 -23.1499 2.00000 26 -23.1499 2.00000 27 -22.1554 2.00000 28 -22.1554 2.00000 29 -21.7484 2.00000 30 -21.7484 2.00000 31 -21.4967 2.00000 32 -21.4967 2.00000 33 -21.2068 2.00000 34 -21.2068 2.00000 35 -20.2559 2.00000 36 -20.2559 2.00000 37 -20.1808 2.00000 38 -20.1808 2.00000 39 -20.0193 2.00000 40 -20.0193 2.00000 41 -14.5916 2.00000 42 -14.5916 2.00000 43 -14.3080 2.00000 44 -14.3080 2.00000 45 -13.5373 2.00000 46 -13.5373 2.00000 47 -13.3846 2.00000 48 -13.3846 2.00000 49 -13.0112 2.00000 50 -13.0112 2.00000 51 -12.8693 2.00000 52 -12.8693 2.00000 53 -12.7379 2.00000 54 -12.7379 2.00000 55 -11.8195 2.00000 56 -11.8195 2.00000 57 -11.5713 2.00000 58 -11.5713 2.00000 59 -11.4086 2.00000 60 -11.4086 2.00000 61 -11.2820 2.00000 62 -11.2820 2.00000 63 -10.9150 2.00000 64 -10.9150 2.00000 65 -10.7505 2.00000 66 -10.7505 2.00000 67 -10.6790 2.00000 68 -10.6790 2.00000 69 -10.6228 2.00000 70 -10.6228 2.00000 71 -10.2209 2.00000 72 -10.2209 2.00000 73 -10.0059 2.00000 74 -10.0059 2.00000 75 -9.9383 2.00000 76 -9.9383 2.00000 77 -9.7812 2.00000 78 -9.7812 2.00000 79 -9.7159 2.00000 80 -9.7159 2.00000 81 -9.6546 2.00000 82 -9.6546 2.00000 83 -9.4901 2.00000 84 -9.4901 2.00000 85 -8.9388 2.00000 86 -8.9388 2.00000 87 -8.6349 2.00000 88 -8.6349 2.00000 89 -8.4948 2.00000 90 -8.4948 2.00000 91 -8.3800 2.00000 92 -8.3800 2.00000 93 -8.3557 2.00000 94 -8.3557 2.00000 95 -8.1070 2.00000 96 -8.1070 2.00000 97 -8.0400 2.00000 98 -8.0400 2.00000 99 -7.9618 2.00000 100 -7.9618 2.00000 101 -7.8932 2.00000 102 -7.8932 2.00000 103 -7.7754 2.00000 104 -7.7754 2.00000 105 -7.7146 2.00000 106 -7.7146 2.00000 107 -7.6481 2.00000 108 -7.6481 2.00000 109 -7.5708 2.00000 110 -7.5708 2.00000 111 -7.4836 2.00000 112 -7.4836 2.00000 113 -7.3791 2.00000 114 -7.3791 2.00000 115 -7.0448 2.00000 116 -7.0448 2.00000 117 -6.8151 2.00000 118 -6.8151 2.00000 119 -6.7526 2.00000 120 -6.7526 2.00000 121 -6.6011 2.00000 122 -6.6011 2.00000 123 -6.3978 2.00000 124 -6.3978 2.00000 125 -6.1721 2.00000 126 -6.1721 2.00000 127 -6.0989 2.00000 128 -6.0989 2.00000 129 -6.0481 2.00000 130 -6.0481 2.00000 131 -5.9219 2.00000 132 -5.9219 2.00000 133 -5.2910 2.00000 134 -5.2910 2.00000 135 -5.2463 2.00000 136 -5.2463 2.00000 137 -4.9931 2.00000 138 -4.9931 2.00000 139 -4.7421 2.00000 140 -4.7421 2.00000 141 -4.4360 2.00000 142 -4.4360 2.00000 143 -4.2825 2.00000 144 -4.2825 2.00000 145 -4.1971 2.00000 146 -4.1971 2.00000 147 -3.8629 2.00000 148 -3.8629 2.00000 149 -3.6944 2.00000 150 -3.6944 2.00000 151 -3.6483 2.00000 152 -3.6483 2.00000 153 -3.4222 2.00000 154 -3.4222 2.00000 155 -2.3644 2.00000 156 -2.3644 2.00000 157 -2.1132 2.00000 158 -2.1132 2.00000 159 -1.8547 1.98493 160 -1.8547 1.98493 161 -1.3173 0.00000 162 -1.3173 0.00000 163 0.3058 0.00000 164 0.3058 0.00000 165 1.1135 0.00000 166 1.1135 0.00000 167 1.2556 0.00000 168 1.2556 0.00000 169 1.7374 0.00000 170 1.7374 0.00000 171 2.0349 0.00000 172 2.0349 0.00000 173 2.4581 0.00000 174 2.4581 0.00000 175 2.6834 0.00000 176 2.6834 0.00000 177 2.9123 0.00000 178 2.9123 0.00000 179 3.0587 0.00000 180 3.0587 0.00000 181 3.1380 0.00000 182 3.1380 0.00000 183 3.2713 0.00000 184 3.2713 0.00000 185 3.3271 0.00000 186 3.3271 0.00000 187 3.5716 0.00000 188 3.5716 0.00000 189 3.7011 0.00000 190 3.7011 0.00000 191 3.9448 0.00000 192 3.9448 0.00000 193 4.2204 0.00000 194 4.2204 0.00000 195 4.3159 0.00000 196 4.3159 0.00000 197 4.4547 0.00000 198 4.4547 0.00000 199 4.5488 0.00000 200 4.5488 0.00000 201 4.7224 0.00000 202 4.7224 0.00000 203 4.8506 0.00000 204 4.8506 0.00000 205 4.9485 0.00000 206 4.9485 0.00000 207 5.0714 0.00000 208 5.0714 0.00000 209 5.1296 0.00000 210 5.1296 0.00000 211 5.3790 0.00000 212 5.3790 0.00000 213 5.4747 0.00000 214 5.4747 0.00000 215 5.5844 0.00000 216 5.5844 0.00000 217 5.7038 0.00000 218 5.7038 0.00000 219 5.7406 0.00000 220 5.7406 0.00000 221 5.8449 0.00000 222 5.8449 0.00000 223 5.9181 0.00000 224 5.9181 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4107 2.00000 2 -28.4094 2.00000 3 -26.4467 2.00000 4 -26.4465 2.00000 5 -25.6532 2.00000 6 -25.6320 2.00000 7 -25.5412 2.00000 8 -25.5374 2.00000 9 -25.1994 2.00000 10 -25.1872 2.00000 11 -25.1169 2.00000 12 -25.0593 2.00000 13 -24.6663 2.00000 14 -24.6564 2.00000 15 -24.3449 2.00000 16 -24.3442 2.00000 17 -24.3107 2.00000 18 -24.3047 2.00000 19 -24.1343 2.00000 20 -24.1121 2.00000 21 -24.0058 2.00000 22 -23.9653 2.00000 23 -23.2653 2.00000 24 -23.2555 2.00000 25 -23.1498 2.00000 26 -23.1464 2.00000 27 -22.1540 2.00000 28 -22.1516 2.00000 29 -21.7826 2.00000 30 -21.7748 2.00000 31 -21.4867 2.00000 32 -21.4518 2.00000 33 -21.2266 2.00000 34 -21.1766 2.00000 35 -20.2700 2.00000 36 -20.2386 2.00000 37 -20.1972 2.00000 38 -20.1959 2.00000 39 -20.0333 2.00000 40 -19.9877 2.00000 41 -14.6652 2.00000 42 -14.6608 2.00000 43 -14.3151 2.00000 44 -14.3011 2.00000 45 -13.6652 2.00000 46 -13.5969 2.00000 47 -13.3622 2.00000 48 -13.3484 2.00000 49 -13.0755 2.00000 50 -13.0673 2.00000 51 -12.9539 2.00000 52 -12.9171 2.00000 53 -12.6781 2.00000 54 -12.5184 2.00000 55 -11.8034 2.00000 56 -11.6814 2.00000 57 -11.6150 2.00000 58 -11.5862 2.00000 59 -11.3843 2.00000 60 -11.2884 2.00000 61 -11.2274 2.00000 62 -11.0736 2.00000 63 -10.9567 2.00000 64 -10.8995 2.00000 65 -10.7850 2.00000 66 -10.7339 2.00000 67 -10.7325 2.00000 68 -10.6772 2.00000 69 -10.5764 2.00000 70 -10.5107 2.00000 71 -10.1852 2.00000 72 -10.1396 2.00000 73 -10.0580 2.00000 74 -10.0320 2.00000 75 -9.9738 2.00000 76 -9.9097 2.00000 77 -9.9024 2.00000 78 -9.8633 2.00000 79 -9.7082 2.00000 80 -9.6738 2.00000 81 -9.6337 2.00000 82 -9.6168 2.00000 83 -9.4510 2.00000 84 -9.4453 2.00000 85 -9.0064 2.00000 86 -8.9816 2.00000 87 -8.7346 2.00000 88 -8.6451 2.00000 89 -8.5266 2.00000 90 -8.5093 2.00000 91 -8.4569 2.00000 92 -8.3880 2.00000 93 -8.2578 2.00000 94 -8.2330 2.00000 95 -8.1381 2.00000 96 -8.0692 2.00000 97 -8.0510 2.00000 98 -8.0468 2.00000 99 -8.0216 2.00000 100 -7.9986 2.00000 101 -7.9159 2.00000 102 -7.9059 2.00000 103 -7.8086 2.00000 104 -7.7698 2.00000 105 -7.7540 2.00000 106 -7.7128 2.00000 107 -7.6566 2.00000 108 -7.5884 2.00000 109 -7.5787 2.00000 110 -7.5438 2.00000 111 -7.4985 2.00000 112 -7.4634 2.00000 113 -7.4045 2.00000 114 -7.3465 2.00000 115 -7.1128 2.00000 116 -6.9929 2.00000 117 -6.8997 2.00000 118 -6.7820 2.00000 119 -6.7446 2.00000 120 -6.6889 2.00000 121 -6.6075 2.00000 122 -6.5780 2.00000 123 -6.4090 2.00000 124 -6.2785 2.00000 125 -6.2390 2.00000 126 -6.2316 2.00000 127 -6.1969 2.00000 128 -6.1423 2.00000 129 -6.0488 2.00000 130 -6.0372 2.00000 131 -5.9947 2.00000 132 -5.9762 2.00000 133 -5.3951 2.00000 134 -5.2968 2.00000 135 -5.2605 2.00000 136 -5.1751 2.00000 137 -4.9792 2.00000 138 -4.9549 2.00000 139 -4.7989 2.00000 140 -4.7766 2.00000 141 -4.4862 2.00000 142 -4.3869 2.00000 143 -4.3274 2.00000 144 -4.2655 2.00000 145 -4.1937 2.00000 146 -4.1613 2.00000 147 -3.8755 2.00000 148 -3.8579 2.00000 149 -3.7429 2.00000 150 -3.6667 2.00000 151 -3.6504 2.00000 152 -3.6341 2.00000 153 -3.4261 2.00000 154 -3.3940 2.00000 155 -2.3910 2.00000 156 -2.3405 2.00000 157 -2.1411 2.00000 158 -2.0742 2.00000 159 -1.8606 1.99058 160 -1.8494 1.97742 161 -1.0867 0.00000 162 -0.9844 0.00000 163 -0.0181 0.00000 164 0.0825 0.00000 165 0.7922 0.00000 166 0.9970 0.00000 167 1.4583 0.00000 168 1.5558 0.00000 169 1.8744 0.00000 170 1.8971 0.00000 171 2.0455 0.00000 172 2.0955 0.00000 173 2.5168 0.00000 174 2.5212 0.00000 175 2.6169 0.00000 176 2.7306 0.00000 177 2.8167 0.00000 178 2.8168 0.00000 179 2.9880 0.00000 180 3.0516 0.00000 181 3.1595 0.00000 182 3.1796 0.00000 183 3.2301 0.00000 184 3.2878 0.00000 185 3.3396 0.00000 186 3.3542 0.00000 187 3.6160 0.00000 188 3.6201 0.00000 189 3.6858 0.00000 190 3.7006 0.00000 191 3.8287 0.00000 192 3.8332 0.00000 193 4.1036 0.00000 194 4.1593 0.00000 195 4.2965 0.00000 196 4.3192 0.00000 197 4.4108 0.00000 198 4.4611 0.00000 199 4.5762 0.00000 200 4.6459 0.00000 201 4.7229 0.00000 202 4.8352 0.00000 203 4.8451 0.00000 204 4.9438 0.00000 205 4.9528 0.00000 206 4.9813 0.00000 207 5.0301 0.00000 208 5.1856 0.00000 209 5.2285 0.00000 210 5.3218 0.00000 211 5.4074 0.00000 212 5.4159 0.00000 213 5.4664 0.00000 214 5.5173 0.00000 215 5.6002 0.00000 216 5.6381 0.00000 217 5.7057 0.00000 218 5.7078 0.00000 219 5.7649 0.00000 220 5.8184 0.00000 221 5.8565 0.00000 222 5.8864 0.00000 223 5.9922 0.00000 224 6.0098 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.683 30.961 -0.004 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.020 -0.002 0.005 -0.004 0.008 0.018 -0.011 -0.017 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.006 0.020 -0.002 0.004 -0.010 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.008 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.017 0.001 -0.001 0.016 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.007 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.008 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289232 Edisp (eV): -5.28989 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78851.31355 79124.69467-85683.45088 -350.01328 439.66480 205.95768 Hartree 83620.84401 83916.91598-77974.32533 -152.50351 210.84579 142.26181 E(xc) -1470.23265 -1470.11155 -1473.45823 -0.92313 1.19982 0.42482 Local ************************159295.72125 458.34156 -600.51124 -341.84414 n-local -843.72531 -836.26046 -854.94406 -3.04654 1.48467 0.78370 augment 206.27370 209.81654 219.82506 2.84874 -3.30189 -0.29946 Kinetic 6056.44056 6092.69974 6261.14349 45.33900 -48.99353 -7.51050 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71667 -6.65556 -5.82364 0.03878 0.05885 -0.00590 ------------------------------------------------------------------------------------- Total 2.87775 -1.94243 -2.57369 0.08161 0.44727 -0.23200 in kB 2.48408 -1.67671 -2.22162 0.07045 0.38608 -0.20027 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.375E+01 0.105E+01 0.146E+03 -.306E+01 -.669E+00 -.148E+03 -.718E+00 -.374E+00 0.147E+01 -.492E-03 -.155E-04 0.355E-02 0.375E+01 0.105E+01 0.146E+03 -.306E+01 -.669E+00 -.148E+03 -.718E+00 -.374E+00 0.147E+01 -.492E-03 -.154E-04 0.355E-02 0.351E+00 -.129E+01 -.276E+03 -.664E+00 0.738E+00 0.275E+03 0.318E+00 0.531E+00 0.111E+01 -.251E-03 -.657E-04 0.438E-02 0.351E+00 -.129E+01 -.276E+03 -.664E+00 0.738E+00 0.275E+03 0.318E+00 0.531E+00 0.111E+01 -.251E-03 -.657E-04 0.438E-02 -.839E+01 -.862E+01 -.291E+03 0.687E+01 0.101E+02 0.285E+03 0.159E+01 -.152E+01 0.553E+01 0.183E-02 0.502E-03 0.136E-01 0.485E+01 0.131E+01 0.993E+03 -.639E+01 -.417E+01 -.999E+03 0.157E+01 0.292E+01 0.611E+01 0.150E-02 -.808E-03 0.514E-02 -.839E+01 -.862E+01 -.291E+03 0.687E+01 0.101E+02 0.285E+03 0.159E+01 -.152E+01 0.553E+01 0.183E-02 0.502E-03 0.136E-01 0.485E+01 0.131E+01 0.993E+03 -.639E+01 -.417E+01 -.999E+03 0.157E+01 0.292E+01 0.611E+01 0.150E-02 -.808E-03 0.514E-02 -.184E+03 0.105E+03 -.182E+03 0.219E+03 -.126E+03 0.172E+03 -.350E+02 0.210E+02 0.101E+02 -.304E-02 -.117E-02 0.122E-01 0.213E+03 -.150E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.333E+02 -.267E+02 0.174E+02 0.122E-02 0.123E-01 0.254E-02 -.184E+03 0.105E+03 -.182E+03 0.219E+03 -.126E+03 0.172E+03 -.350E+02 0.210E+02 0.101E+02 -.304E-02 -.117E-02 0.122E-01 0.213E+03 -.150E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.333E+02 -.267E+02 0.174E+02 0.122E-02 0.123E-01 0.254E-02 -.299E+02 -.943E+02 -.846E+03 0.335E+02 0.106E+03 0.877E+03 -.368E+01 -.118E+02 -.314E+02 -.230E-02 0.435E-03 0.901E-02 -.117E+02 0.232E+03 0.126E+04 0.141E+02 -.273E+03 -.129E+04 -.235E+01 0.417E+02 0.337E+02 -.117E-03 0.303E-03 -.128E-01 -.299E+02 -.943E+02 -.846E+03 0.335E+02 0.106E+03 0.877E+03 -.368E+01 -.118E+02 -.314E+02 -.230E-02 0.435E-03 0.901E-02 -.117E+02 0.232E+03 0.126E+04 0.141E+02 -.273E+03 -.129E+04 -.235E+01 0.417E+02 0.337E+02 -.117E-03 0.304E-03 -.128E-01 0.106E+02 -.192E+03 0.555E+02 -.133E+02 0.231E+03 -.881E+02 0.273E+01 -.388E+02 0.326E+02 -.838E-03 -.515E-02 0.480E-02 0.602E+02 0.995E+02 0.483E+03 -.656E+02 -.113E+03 -.454E+03 0.538E+01 0.132E+02 -.297E+02 0.177E-02 -.210E-02 0.155E-01 0.106E+02 -.192E+03 0.555E+02 -.133E+02 0.231E+03 -.881E+02 0.273E+01 -.388E+02 0.326E+02 -.838E-03 -.515E-02 0.480E-02 0.602E+02 0.995E+02 0.483E+03 -.656E+02 -.113E+03 -.454E+03 0.538E+01 0.132E+02 -.297E+02 0.177E-02 -.210E-02 0.155E-01 0.173E+03 0.147E+03 -.257E+03 -.207E+03 -.175E+03 0.251E+03 0.336E+02 0.275E+02 0.600E+01 -.893E-03 -.110E-02 0.917E-02 -.234E+03 -.101E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.341E+02 -.193E+02 0.784E+01 0.353E-02 0.239E-02 0.370E-02 0.173E+03 0.147E+03 -.257E+03 -.207E+03 -.175E+03 0.251E+03 0.336E+02 0.275E+02 0.600E+01 -.893E-03 -.110E-02 0.917E-02 -.234E+03 -.101E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.341E+02 -.193E+02 0.784E+01 0.353E-02 0.239E-02 0.370E-02 -.106E+02 -.214E+02 0.213E+03 -.722E+00 0.208E+02 -.250E+03 0.113E+02 0.625E+00 0.377E+02 0.648E-02 0.714E-02 0.850E-02 0.164E+02 0.361E+02 0.591E+03 -.824E+01 -.474E+02 -.565E+03 -.818E+01 0.113E+02 -.264E+02 -.188E-02 0.628E-02 0.167E-01 -.106E+02 -.214E+02 0.213E+03 -.722E+00 0.208E+02 -.250E+03 0.113E+02 0.625E+00 0.377E+02 0.648E-02 0.714E-02 0.850E-02 0.164E+02 0.361E+02 0.591E+03 -.824E+01 -.474E+02 -.565E+03 -.818E+01 0.113E+02 -.264E+02 -.188E-02 0.628E-02 0.167E-01 -.382E+02 0.331E+02 0.790E+02 0.754E+02 -.397E+02 -.599E+02 -.373E+02 0.666E+01 -.191E+02 0.947E-02 -.138E-01 0.148E-01 0.499E+02 -.564E+02 0.754E+03 -.743E+02 0.649E+02 -.745E+03 0.243E+02 -.858E+01 -.979E+01 0.144E-02 0.890E-02 0.205E-02 -.382E+02 0.331E+02 0.790E+02 0.754E+02 -.397E+02 -.599E+02 -.373E+02 0.666E+01 -.191E+02 0.947E-02 -.138E-01 0.148E-01 0.499E+02 -.564E+02 0.754E+03 -.743E+02 0.649E+02 -.745E+03 0.243E+02 -.858E+01 -.979E+01 0.144E-02 0.890E-02 0.205E-02 0.547E+02 -.295E+02 0.175E+03 -.755E+02 0.411E+02 -.145E+03 0.208E+02 -.116E+02 -.300E+02 0.933E-03 0.570E-02 0.918E-02 -.585E+02 -.812E+01 0.513E+03 0.440E+02 -.596E+01 -.487E+03 0.145E+02 0.141E+02 -.254E+02 -.286E-02 0.143E-03 0.142E-01 0.547E+02 -.295E+02 0.175E+03 -.755E+02 0.411E+02 -.145E+03 0.208E+02 -.116E+02 -.300E+02 0.933E-03 0.570E-02 0.918E-02 -.585E+02 -.812E+01 0.513E+03 0.440E+02 -.596E+01 -.487E+03 0.145E+02 0.141E+02 -.254E+02 -.286E-02 0.143E-03 0.142E-01 0.744E+01 -.458E+00 -.747E+03 -.248E+02 0.168E+01 0.774E+03 0.173E+02 -.126E+01 -.273E+02 -.705E-02 0.487E-02 0.121E-01 0.213E+02 0.472E+01 -.108E+04 -.397E+02 0.138E+02 0.111E+04 0.183E+02 -.185E+02 -.272E+02 -.478E-03 0.442E-02 0.107E-01 0.744E+01 -.458E+00 -.747E+03 -.248E+02 0.168E+01 0.774E+03 0.173E+02 -.126E+01 -.273E+02 -.705E-02 0.487E-02 0.121E-01 0.213E+02 0.472E+01 -.108E+04 -.397E+02 0.138E+02 0.111E+04 0.183E+02 -.185E+02 -.272E+02 -.478E-03 0.442E-02 0.107E-01 0.200E+01 0.167E+01 -.796E+03 0.130E+02 0.944E+00 0.823E+03 -.151E+02 -.263E+01 -.269E+02 -.609E-02 -.597E-02 0.129E-01 -.319E+02 0.190E+02 -.107E+04 0.659E+02 -.107E+02 0.109E+04 -.341E+02 -.831E+01 -.184E+02 0.387E-02 -.768E-02 0.823E-02 0.200E+01 0.167E+01 -.796E+03 0.130E+02 0.944E+00 0.823E+03 -.151E+02 -.263E+01 -.269E+02 -.609E-02 -.597E-02 0.129E-01 -.319E+02 0.190E+02 -.107E+04 0.659E+02 -.107E+02 0.109E+04 -.341E+02 -.831E+01 -.184E+02 0.387E-02 -.768E-02 0.823E-02 -.270E+02 -.430E+02 -.110E+04 0.490E+02 0.536E+02 0.106E+04 -.221E+02 -.106E+02 0.345E+02 -.526E-02 0.288E-02 0.112E-01 0.435E+01 -.901E+01 -.413E+03 -.349E+01 0.200E+02 0.440E+03 -.864E+00 -.109E+02 -.262E+02 -.420E-02 -.233E-02 0.129E-01 -.270E+02 -.430E+02 -.110E+04 0.490E+02 0.536E+02 0.106E+04 -.221E+02 -.106E+02 0.345E+02 -.526E-02 0.288E-02 0.112E-01 0.435E+01 -.901E+01 -.413E+03 -.349E+01 0.200E+02 0.440E+03 -.864E+00 -.109E+02 -.262E+02 -.420E-02 -.233E-02 0.129E-01 0.129E+02 -.461E+02 -.300E+02 -.150E+02 0.518E+02 0.357E+02 0.213E+01 -.570E+01 -.564E+01 0.438E-04 0.213E-03 0.170E-02 0.141E+01 0.143E+02 0.176E+03 0.356E+00 -.173E+02 -.180E+03 -.179E+01 0.298E+01 0.482E+01 -.677E-03 0.593E-03 0.174E-02 0.129E+02 -.461E+02 -.300E+02 -.150E+02 0.518E+02 0.357E+02 0.213E+01 -.570E+01 -.564E+01 0.438E-04 0.213E-03 0.170E-02 0.141E+01 0.143E+02 0.176E+03 0.356E+00 -.173E+02 -.180E+03 -.179E+01 0.298E+01 0.482E+01 -.677E-03 0.593E-03 0.174E-02 -.471E+02 0.339E+02 -.173E+01 0.530E+02 -.387E+02 0.496E+01 -.587E+01 0.484E+01 -.320E+01 0.858E-04 0.183E-03 0.175E-02 0.390E+02 -.224E+02 0.130E+03 -.442E+02 0.274E+02 -.132E+03 0.517E+01 -.503E+01 0.186E+01 0.156E-03 -.338E-03 0.203E-02 -.471E+02 0.339E+02 -.173E+01 0.530E+02 -.387E+02 0.496E+01 -.587E+01 0.484E+01 -.320E+01 0.858E-04 0.183E-03 0.175E-02 0.390E+02 -.224E+02 0.130E+03 -.442E+02 0.274E+02 -.132E+03 0.517E+01 -.503E+01 0.186E+01 0.156E-03 -.338E-03 0.203E-02 0.521E+02 0.541E+02 0.486E+02 -.580E+02 -.597E+02 -.509E+02 0.580E+01 0.557E+01 0.224E+01 0.236E-03 -.589E-03 0.170E-02 -.369E+02 -.237E+02 0.115E+03 0.433E+02 0.276E+02 -.115E+03 -.634E+01 -.380E+01 -.442E+00 -.112E-03 -.522E-04 0.142E-02 0.521E+02 0.541E+02 0.486E+02 -.580E+02 -.597E+02 -.509E+02 0.580E+01 0.557E+01 0.224E+01 0.236E-03 -.589E-03 0.170E-02 -.369E+02 -.237E+02 0.115E+03 0.433E+02 0.276E+02 -.115E+03 -.634E+01 -.380E+01 -.442E+00 -.112E-03 -.523E-04 0.142E-02 0.311E+02 -.577E+02 0.273E+02 -.345E+02 0.649E+02 -.283E+02 0.332E+01 -.718E+01 0.112E+01 -.129E-03 0.573E-03 0.175E-02 -.969E+01 0.240E+02 0.191E+03 0.104E+02 -.296E+02 -.195E+03 -.708E+00 0.564E+01 0.459E+01 0.297E-03 0.835E-03 0.809E-03 0.311E+02 -.577E+02 0.273E+02 -.345E+02 0.649E+02 -.283E+02 0.332E+01 -.718E+01 0.112E+01 -.129E-03 0.573E-03 0.175E-02 -.969E+01 0.240E+02 0.191E+03 0.104E+02 -.296E+02 -.195E+03 -.708E+00 0.564E+01 0.459E+01 0.297E-03 0.835E-03 0.809E-03 -.677E+02 -.156E+02 0.701E+02 0.750E+02 0.164E+02 -.728E+02 -.738E+01 -.850E+00 0.271E+01 -.193E-04 0.130E-03 0.189E-02 -.203E+01 -.231E+01 0.160E+03 -.936E+00 0.277E+01 -.164E+03 0.301E+01 -.476E+00 0.449E+01 0.655E-03 -.116E-03 0.207E-02 -.677E+02 -.156E+02 0.701E+02 0.750E+02 0.164E+02 -.728E+02 -.738E+01 -.850E+00 0.271E+01 -.193E-04 0.130E-03 0.189E-02 -.203E+01 -.231E+01 0.160E+03 -.936E+00 0.277E+01 -.164E+03 0.301E+01 -.476E+00 0.449E+01 0.655E-03 -.116E-03 0.207E-02 0.300E+02 0.290E+02 0.827E+02 -.323E+02 -.331E+02 -.866E+02 0.225E+01 0.409E+01 0.394E+01 -.790E-04 0.629E-04 0.180E-02 -.605E+02 -.361E+02 0.111E+03 0.673E+02 0.402E+02 -.112E+03 -.677E+01 -.411E+01 0.144E+01 0.208E-03 0.333E-03 0.163E-02 0.300E+02 0.290E+02 0.827E+02 -.323E+02 -.331E+02 -.866E+02 0.225E+01 0.409E+01 0.394E+01 -.791E-04 0.629E-04 0.180E-02 -.605E+02 -.361E+02 0.111E+03 0.673E+02 0.402E+02 -.112E+03 -.677E+01 -.411E+01 0.144E+01 0.208E-03 0.333E-03 0.163E-02 0.431E+01 -.177E+02 -.426E+02 -.559E+01 0.217E+02 0.372E+02 0.128E+01 -.405E+01 0.541E+01 -.301E-04 0.147E-03 0.253E-02 0.158E+02 0.656E+02 -.153E+03 -.164E+02 -.731E+02 0.151E+03 0.562E+00 0.747E+01 0.203E+01 -.711E-04 -.118E-03 0.197E-02 0.431E+01 -.177E+02 -.426E+02 -.559E+01 0.217E+02 0.372E+02 0.128E+01 -.405E+01 0.541E+01 -.301E-04 0.147E-03 0.253E-02 0.158E+02 0.656E+02 -.153E+03 -.164E+02 -.731E+02 0.151E+03 0.562E+00 0.747E+01 0.203E+01 -.711E-04 -.118E-03 0.197E-02 -.492E+02 0.137E+02 -.999E+02 0.554E+02 -.176E+02 0.984E+02 -.616E+01 0.386E+01 0.153E+01 0.342E-03 -.122E-03 0.214E-02 -.490E+02 -.168E+02 -.143E+03 0.550E+02 0.190E+02 0.139E+03 -.600E+01 -.221E+01 0.349E+01 0.359E-03 0.164E-03 0.203E-02 -.492E+02 0.137E+02 -.999E+02 0.554E+02 -.176E+02 0.984E+02 -.616E+01 0.386E+01 0.153E+01 0.342E-03 -.122E-03 0.214E-02 -.490E+02 -.168E+02 -.143E+03 0.550E+02 0.190E+02 0.139E+03 -.600E+01 -.221E+01 0.349E+01 0.359E-03 0.164E-03 0.203E-02 0.425E+02 0.180E+02 -.109E+03 -.481E+02 -.220E+02 0.107E+03 0.560E+01 0.398E+01 0.148E+01 0.194E-04 -.105E-03 0.220E-02 0.709E+02 -.308E+02 -.186E+03 -.783E+02 0.341E+02 0.186E+03 0.749E+01 -.339E+01 -.214E+00 -.173E-03 -.206E-03 0.155E-02 0.425E+02 0.180E+02 -.109E+03 -.481E+02 -.220E+02 0.107E+03 0.560E+01 0.398E+01 0.148E+01 0.194E-04 -.105E-03 0.220E-02 0.709E+02 -.308E+02 -.186E+03 -.783E+02 0.341E+02 0.186E+03 0.749E+01 -.339E+01 -.214E+00 -.173E-03 -.206E-03 0.155E-02 -.339E+01 -.155E+02 -.497E+02 0.441E+01 0.195E+02 0.444E+02 -.104E+01 -.395E+01 0.532E+01 -.203E-03 -.329E-03 0.208E-02 -.128E+00 0.544E+02 -.136E+03 -.965E+00 -.608E+02 0.133E+03 0.110E+01 0.638E+01 0.351E+01 0.735E-04 0.416E-03 0.232E-02 -.339E+01 -.155E+02 -.497E+02 0.441E+01 0.195E+02 0.444E+02 -.104E+01 -.395E+01 0.532E+01 -.203E-03 -.329E-03 0.208E-02 -.128E+00 0.544E+02 -.136E+03 -.965E+00 -.608E+02 0.133E+03 0.110E+01 0.638E+01 0.351E+01 0.735E-04 0.416E-03 0.232E-02 0.675E+02 -.432E+02 -.215E+03 -.742E+02 0.474E+02 0.218E+03 0.676E+01 -.417E+01 -.282E+01 0.646E-03 -.365E-03 0.418E-03 0.376E+02 0.495E+01 -.469E+01 -.443E+02 -.603E+01 0.436E+00 0.663E+01 0.105E+01 0.421E+01 -.457E-04 0.199E-06 0.217E-02 0.675E+02 -.432E+02 -.215E+03 -.742E+02 0.474E+02 0.218E+03 0.676E+01 -.417E+01 -.282E+01 0.646E-03 -.365E-03 0.418E-03 0.376E+02 0.495E+01 -.469E+01 -.443E+02 -.603E+01 0.436E+00 0.663E+01 0.105E+01 0.421E+01 -.457E-04 0.202E-06 0.217E-02 -.257E+02 0.520E+02 -.243E+03 0.283E+02 -.577E+02 0.248E+03 -.254E+01 0.572E+01 -.567E+01 -.681E-03 0.543E-03 0.129E-03 -.330E+02 0.203E+02 -.688E+01 0.395E+02 -.229E+02 0.280E+01 -.637E+01 0.253E+01 0.399E+01 -.259E-03 -.817E-04 0.197E-02 -.257E+02 0.520E+02 -.243E+03 0.283E+02 -.577E+02 0.248E+03 -.254E+01 0.572E+01 -.567E+01 -.681E-03 0.543E-03 0.129E-03 -.330E+02 0.203E+02 -.688E+01 0.395E+02 -.229E+02 0.280E+01 -.637E+01 0.253E+01 0.399E+01 -.259E-03 -.817E-04 0.197E-02 ----------------------------------------------------------------------------------------------- 0.162E+02 0.441E+02 0.127E+03 0.590E-12 -.238E-12 -.167E-11 -.162E+02 -.442E+02 -.127E+03 -.615E-02 0.359E-01 0.492E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20479 -0.10385 15.12465 -0.021516 0.020178 0.008134 3.40045 4.84645 15.12465 -0.021516 0.020178 0.008134 6.97096 9.12312 21.19355 -0.002075 -0.032587 0.010605 3.36573 4.17283 21.19355 -0.002075 -0.032587 0.010605 3.20519 8.18121 18.95599 0.080487 0.002033 -0.048113 3.81844 1.55557 12.62153 0.024926 0.065299 -0.087411 6.81042 3.23091 18.95599 0.080487 0.002033 -0.048113 0.21320 6.50587 12.62153 0.024926 0.065299 -0.087411 0.85085 2.44094 18.73864 -0.031233 0.013563 0.004074 6.33398 7.46056 12.33049 0.038780 0.000173 0.028978 4.45609 7.39123 18.73864 -0.031233 0.013563 0.004074 2.72874 2.51027 12.33049 0.038780 0.000173 0.028978 3.30112 8.78938 20.39001 0.010247 -0.012103 0.035877 3.88310 0.41420 11.74313 0.004410 0.009112 -0.019314 6.90635 3.83908 20.39001 0.010247 -0.012103 0.035877 0.27786 5.36449 11.74313 0.004410 0.009112 -0.019314 3.06477 9.27508 18.02198 -0.014478 -0.019683 0.009406 3.58611 1.01429 14.08250 0.021266 -0.005514 0.070976 6.67000 4.32479 18.02198 -0.014478 -0.019683 0.009406 -0.01912 5.96458 14.08250 0.021266 -0.005514 0.070976 2.05539 7.24565 18.95978 -0.028974 -0.006255 0.000617 5.13454 2.30905 12.69246 -0.083465 -0.030871 0.027184 5.66062 2.29535 18.95978 -0.028974 -0.006255 0.000617 1.52930 7.25935 12.69246 -0.083465 -0.030871 0.027184 1.19391 0.68767 16.47673 -0.017634 0.009868 0.015608 5.39257 8.84774 14.24712 0.019592 -0.003413 -0.023038 4.79915 5.63797 16.47673 -0.017634 0.009868 0.015608 1.78734 3.89745 14.24712 0.019592 -0.003413 -0.023038 1.92275 5.14362 16.71208 0.000262 0.040641 -0.027091 4.86096 4.66702 13.81471 -0.069410 -0.082213 -0.048141 5.52798 0.19333 16.71208 0.000262 0.040641 -0.027091 1.25572 9.61732 13.81471 -0.069410 -0.082213 -0.048141 0.52293 7.76547 15.86841 0.070807 0.020877 0.008287 6.64561 1.92698 14.67976 -0.014153 0.016318 -0.084322 4.12817 2.81518 15.86841 0.070807 0.020877 0.008287 3.04038 6.87728 14.67976 -0.014153 0.016318 -0.084322 1.25815 0.63842 20.59949 -0.060871 -0.055872 0.012175 1.31051 7.90245 21.93847 -0.031151 0.044534 0.063476 4.86338 5.58871 20.59949 -0.060871 -0.055872 0.012175 4.91575 2.95216 21.93847 -0.031151 0.044534 0.063476 1.76917 5.43806 20.78187 -0.031724 -0.039577 0.012712 1.95465 2.82135 22.08699 -0.078209 0.033803 -0.019401 5.37440 0.48777 20.78187 -0.031724 -0.039577 0.012712 5.55988 7.77165 22.08699 -0.078209 0.033803 -0.019401 3.46702 5.07866 23.13117 -0.023113 0.047555 -0.003962 3.26711 3.25700 19.42756 -0.017886 0.091343 0.084371 7.07226 0.12837 23.13117 -0.023113 0.047555 -0.003962 6.87235 8.20729 19.42756 -0.017886 0.091343 0.084371 0.95520 1.34382 17.15684 -0.012951 0.006238 -0.016459 5.71050 8.33074 13.40484 -0.020493 0.002274 0.029679 4.56044 6.29412 17.15684 -0.012951 0.006238 -0.016459 2.10526 3.38045 13.40484 -0.020493 0.002274 0.029679 1.88407 0.12419 16.87782 0.004336 0.000525 0.010958 4.70608 9.52579 13.98643 0.022372 -0.042064 -0.007124 5.48931 5.07448 16.87782 0.004336 0.000525 0.010958 1.10084 4.57550 13.98643 0.022372 -0.042064 -0.007124 1.23222 4.50767 16.44608 -0.012051 0.009503 -0.008860 5.72133 5.16666 13.86843 0.083163 0.069017 0.021347 4.83745 9.45797 16.44608 -0.012051 0.009503 -0.008860 2.11610 0.21636 13.86843 0.083163 0.069017 0.021347 1.49483 6.02046 16.56464 0.024625 -0.027773 0.043338 4.97264 3.88735 13.19572 -0.003766 0.007176 -0.000295 5.10007 1.07016 16.56464 0.024625 -0.027773 0.043338 1.36741 8.83765 13.19572 -0.003766 0.007176 -0.000295 1.44493 7.86749 15.52576 -0.048884 -0.021381 0.015983 6.06219 2.03300 13.81148 0.026080 -0.021190 0.060426 5.05017 2.91719 15.52576 -0.048884 -0.021381 0.015983 2.45696 6.98330 13.81148 0.026080 -0.021190 0.060426 0.16906 7.07331 15.18370 -0.031049 -0.019349 -0.037894 0.26003 2.42982 14.49399 0.003970 -0.026053 0.011176 3.77430 2.12302 15.18370 -0.031049 -0.019349 -0.037894 3.86527 7.38012 14.49399 0.003970 -0.026053 0.011176 1.07773 1.23339 19.79840 -0.010438 -0.004621 0.007373 1.24632 6.95131 21.66777 -0.002442 -0.018074 -0.031391 4.68297 6.18368 19.79840 -0.010438 -0.004621 0.007373 4.85156 2.00102 21.66777 -0.002442 -0.018074 -0.031391 2.08344 0.11907 20.38271 0.007325 -0.025627 0.020088 2.13319 8.19527 21.44612 0.028508 0.029485 -0.033848 5.68867 5.06937 20.38271 0.007325 -0.025627 0.020088 5.73842 3.24498 21.44612 0.028508 0.029485 -0.033848 0.96790 4.86822 20.55771 -0.013000 0.011716 -0.013200 1.06101 3.21701 22.10544 0.105518 -0.032273 -0.068713 4.57314 -0.08208 20.55771 -0.013000 0.011716 -0.013200 4.66625 8.16731 22.10544 0.105518 -0.032273 -0.068713 1.92032 6.04011 19.97474 0.000540 0.024580 -0.001513 1.78853 1.96177 21.59898 0.025058 0.022133 0.009271 5.52556 1.08981 19.97474 0.000540 0.024580 -0.001513 5.39377 6.91206 21.59898 0.025058 0.022133 0.009271 2.68390 5.53992 23.47749 0.023136 0.009187 0.010207 2.44644 3.12031 18.89813 -0.044327 -0.022234 -0.008301 6.28913 0.58962 23.47749 0.023136 0.009187 0.010207 6.05167 8.07060 18.89813 -0.044327 -0.022234 -0.008301 0.12935 -0.52353 23.80207 -0.002930 -0.019499 0.016337 0.44932 7.89024 18.92614 0.102817 -0.038906 -0.060272 3.73458 4.42676 23.80207 -0.002930 -0.019499 0.016337 4.05456 2.93994 18.92614 0.102817 -0.038906 -0.060272 ----------------------------------------------------------------------------------- total drift: 0.005590 -0.003986 -0.010928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6433962407 eV energy without entropy= -504.6378816024 energy(sigma->0) = -504.64063892 d Force = 0.4784263E-03[-0.616E-04, 0.102E-02] d Energy = 0.5629939E-03-0.846E-04 d Force =-0.7965750E+01[-0.791E+01,-0.802E+01] d Ewald =-0.7965845E+01 0.945E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1154699E-03 (-0.1095373E+00) number of electron 320.0000015 magnetization augmentation part 24.2861597 magnetization free energy = -0.499353398389E+03 energy without entropy= -0.499348198365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2019294E-02 (-0.2245727E-02) number of electron 320.0000015 magnetization augmentation part 24.2851030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 0.9861 free energy = -0.499355417683E+03 energy without entropy= -0.499349746241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1380023E-03 (-0.3997343E-04) number of electron 320.0000015 magnetization augmentation part 24.2869414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 0.9928 1.8217 free energy = -0.499355279681E+03 energy without entropy= -0.499350246389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1586064E-05 (-0.3627377E-04) number of electron 320.0000015 magnetization augmentation part 24.2835075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 2.0808 0.9834 0.4691 free energy = -0.499355278095E+03 energy without entropy= -0.499348824583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3359152E-04 (-0.1044763E-04) number of electron 320.0000015 magnetization augmentation part 24.2866217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.2083 0.9703 0.9703 0.4257 free energy = -0.499355244503E+03 energy without entropy= -0.499350024763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2205274E-05 (-0.2348394E-05) number of electron 320.0000015 magnetization augmentation part 24.2866217 magnetization free energy = -0.499355242298E+03 energy without entropy= -0.499349845837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5714 2 -41.5714 3 -44.6478 4 -44.6478 5 -99.9779 6 -95.9494 7 -99.9779 8 -95.9494 9 -79.7679 10 -75.6067 11 -79.7679 12 -75.6067 13 -80.0106 14 -75.2180 15 -80.0106 16 -75.2180 17 -79.3105 18 -76.1104 19 -79.3105 20 -76.1104 21 -79.6517 22 -75.8802 23 -79.6517 24 -75.8802 25 -78.4387 26 -77.0236 27 -78.4387 28 -77.0236 29 -78.4946 30 -76.5818 31 -78.4946 32 -76.5818 33 -77.5269 34 -77.2486 35 -77.5269 36 -77.2486 37 -80.7044 38 -80.7084 39 -80.7044 40 -80.7084 41 -80.6209 42 -80.8008 43 -80.6209 44 -80.8008 45 -81.7467 46 -79.9191 47 -81.7467 48 -79.9191 49 -42.3712 50 -39.4211 51 -42.3712 52 -39.4211 53 -42.2059 54 -40.3067 55 -42.2059 56 -40.3067 57 -42.3505 58 -39.8342 59 -42.3505 60 -39.8342 61 -42.0136 62 -39.6994 63 -42.0136 64 -39.6994 65 -41.2913 66 -39.5497 67 -41.2913 68 -39.5497 69 -40.0689 70 -40.9822 71 -40.0689 72 -40.9822 73 -43.5589 74 -44.2189 75 -43.5589 76 -44.2189 77 -43.9901 78 -43.9699 79 -43.9901 80 -43.9699 81 -43.7464 82 -44.8015 83 -43.7464 84 -44.8015 85 -43.4500 86 -43.9198 87 -43.4500 88 -43.9198 89 -45.6297 90 -43.2836 91 -45.6297 92 -43.2836 93 -45.5328 94 -43.2258 95 -45.5328 96 -43.2258 E-fermi : -1.7660 XC(G=0): -4.2844 alpha+bet : -3.1374 Fermi energy: -1.7659867208 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4265 2.00000 2 -28.4085 2.00000 3 -26.4508 2.00000 4 -26.4426 2.00000 5 -25.6949 2.00000 6 -25.6209 2.00000 7 -25.5124 2.00000 8 -25.4574 2.00000 9 -25.3644 2.00000 10 -25.1669 2.00000 11 -25.0489 2.00000 12 -25.0320 2.00000 13 -24.5987 2.00000 14 -24.5976 2.00000 15 -24.3540 2.00000 16 -24.3322 2.00000 17 -24.2693 2.00000 18 -24.2594 2.00000 19 -24.2507 2.00000 20 -24.2339 2.00000 21 -24.0580 2.00000 22 -23.9484 2.00000 23 -23.2723 2.00000 24 -23.2478 2.00000 25 -23.1550 2.00000 26 -23.1541 2.00000 27 -22.1572 2.00000 28 -22.1569 2.00000 29 -21.7528 2.00000 30 -21.7462 2.00000 31 -21.5451 2.00000 32 -21.4600 2.00000 33 -21.2479 2.00000 34 -21.1502 2.00000 35 -20.2877 2.00000 36 -20.2281 2.00000 37 -20.2017 2.00000 38 -20.1702 2.00000 39 -20.0399 2.00000 40 -19.9726 2.00000 41 -14.7498 2.00000 42 -14.3392 2.00000 43 -14.2995 2.00000 44 -14.2982 2.00000 45 -13.7845 2.00000 46 -13.6547 2.00000 47 -13.3434 2.00000 48 -13.2369 2.00000 49 -13.0730 2.00000 50 -12.9618 2.00000 51 -12.9051 2.00000 52 -12.7707 2.00000 53 -12.7117 2.00000 54 -12.6037 2.00000 55 -12.0119 2.00000 56 -11.8097 2.00000 57 -11.6364 2.00000 58 -11.5247 2.00000 59 -11.5143 2.00000 60 -11.3701 2.00000 61 -11.3105 2.00000 62 -11.1215 2.00000 63 -10.9964 2.00000 64 -10.9281 2.00000 65 -10.8009 2.00000 66 -10.7837 2.00000 67 -10.6712 2.00000 68 -10.6019 2.00000 69 -10.4819 2.00000 70 -10.4782 2.00000 71 -10.3502 2.00000 72 -10.1753 2.00000 73 -10.0729 2.00000 74 -10.0083 2.00000 75 -9.9989 2.00000 76 -9.9619 2.00000 77 -9.9039 2.00000 78 -9.7417 2.00000 79 -9.7228 2.00000 80 -9.7135 2.00000 81 -9.6664 2.00000 82 -9.5603 2.00000 83 -9.5274 2.00000 84 -9.4055 2.00000 85 -9.1234 2.00000 86 -8.8135 2.00000 87 -8.6690 2.00000 88 -8.6268 2.00000 89 -8.5340 2.00000 90 -8.4276 2.00000 91 -8.4148 2.00000 92 -8.3623 2.00000 93 -8.3558 2.00000 94 -8.2939 2.00000 95 -8.1317 2.00000 96 -8.1234 2.00000 97 -8.0727 2.00000 98 -8.0247 2.00000 99 -7.9561 2.00000 100 -7.9043 2.00000 101 -7.8887 2.00000 102 -7.8438 2.00000 103 -7.8087 2.00000 104 -7.7656 2.00000 105 -7.7645 2.00000 106 -7.7471 2.00000 107 -7.7124 2.00000 108 -7.6478 2.00000 109 -7.6402 2.00000 110 -7.5799 2.00000 111 -7.5535 2.00000 112 -7.4458 2.00000 113 -7.4182 2.00000 114 -7.2492 2.00000 115 -7.0588 2.00000 116 -6.9000 2.00000 117 -6.8147 2.00000 118 -6.7382 2.00000 119 -6.7060 2.00000 120 -6.7013 2.00000 121 -6.6659 2.00000 122 -6.6608 2.00000 123 -6.4636 2.00000 124 -6.4167 2.00000 125 -6.2419 2.00000 126 -6.2076 2.00000 127 -6.1027 2.00000 128 -6.0856 2.00000 129 -6.0482 2.00000 130 -5.9776 2.00000 131 -5.9544 2.00000 132 -5.8962 2.00000 133 -5.3451 2.00000 134 -5.3083 2.00000 135 -5.2798 2.00000 136 -5.1995 2.00000 137 -5.0120 2.00000 138 -4.9590 2.00000 139 -4.8069 2.00000 140 -4.6902 2.00000 141 -4.4716 2.00000 142 -4.4254 2.00000 143 -4.3558 2.00000 144 -4.2384 2.00000 145 -4.2004 2.00000 146 -4.0956 2.00000 147 -3.8623 2.00000 148 -3.8430 2.00000 149 -3.7304 2.00000 150 -3.7185 2.00000 151 -3.6210 2.00000 152 -3.5979 2.00000 153 -3.4807 2.00000 154 -3.3777 2.00000 155 -2.4001 2.00000 156 -2.3386 2.00000 157 -2.1592 2.00000 158 -2.0602 2.00000 159 -1.8621 1.99344 160 -1.8332 1.94265 161 -1.7217 0.21034 162 -0.5255 0.00000 163 -0.0612 0.00000 164 0.1196 0.00000 165 0.6849 0.00000 166 1.0627 0.00000 167 1.4659 0.00000 168 1.6725 0.00000 169 1.8147 0.00000 170 1.8971 0.00000 171 1.9846 0.00000 172 2.1579 0.00000 173 2.4407 0.00000 174 2.4726 0.00000 175 2.7052 0.00000 176 2.7094 0.00000 177 2.8217 0.00000 178 2.8970 0.00000 179 2.9070 0.00000 180 3.0174 0.00000 181 3.0242 0.00000 182 3.1175 0.00000 183 3.1825 0.00000 184 3.2044 0.00000 185 3.2838 0.00000 186 3.4594 0.00000 187 3.5094 0.00000 188 3.6658 0.00000 189 3.6974 0.00000 190 3.7752 0.00000 191 3.8537 0.00000 192 3.9556 0.00000 193 4.0023 0.00000 194 4.1491 0.00000 195 4.1613 0.00000 196 4.2204 0.00000 197 4.3254 0.00000 198 4.3360 0.00000 199 4.4812 0.00000 200 4.5103 0.00000 201 4.6884 0.00000 202 4.7357 0.00000 203 4.9094 0.00000 204 4.9562 0.00000 205 5.0648 0.00000 206 5.1490 0.00000 207 5.1817 0.00000 208 5.2411 0.00000 209 5.2593 0.00000 210 5.3345 0.00000 211 5.3655 0.00000 212 5.4381 0.00000 213 5.5122 0.00000 214 5.5795 0.00000 215 5.6474 0.00000 216 5.6629 0.00000 217 5.7252 0.00000 218 5.7572 0.00000 219 5.7713 0.00000 220 5.8788 0.00000 221 5.9331 0.00000 222 5.9385 0.00000 223 5.9830 0.00000 224 6.0420 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4197 2.00000 2 -28.4106 2.00000 3 -26.4485 2.00000 4 -26.4444 2.00000 5 -25.6794 2.00000 6 -25.6429 2.00000 7 -25.5012 2.00000 8 -25.4734 2.00000 9 -25.3175 2.00000 10 -25.2169 2.00000 11 -25.0560 2.00000 12 -25.0474 2.00000 13 -24.6553 2.00000 14 -24.6436 2.00000 15 -24.3478 2.00000 16 -24.3369 2.00000 17 -24.3244 2.00000 18 -24.3123 2.00000 19 -24.1383 2.00000 20 -24.1121 2.00000 21 -24.0238 2.00000 22 -23.9503 2.00000 23 -23.2694 2.00000 24 -23.2572 2.00000 25 -23.1527 2.00000 26 -23.1526 2.00000 27 -22.1545 2.00000 28 -22.1544 2.00000 29 -21.7789 2.00000 30 -21.7780 2.00000 31 -21.5019 2.00000 32 -21.4581 2.00000 33 -21.2160 2.00000 34 -21.1707 2.00000 35 -20.2688 2.00000 36 -20.2340 2.00000 37 -20.2065 2.00000 38 -20.1960 2.00000 39 -20.0167 2.00000 40 -19.9830 2.00000 41 -14.7360 2.00000 42 -14.5551 2.00000 43 -14.3119 2.00000 44 -14.3030 2.00000 45 -13.7841 2.00000 46 -13.7034 2.00000 47 -13.2915 2.00000 48 -13.2368 2.00000 49 -13.0726 2.00000 50 -13.0253 2.00000 51 -12.9674 2.00000 52 -12.8831 2.00000 53 -12.6560 2.00000 54 -12.4869 2.00000 55 -11.9351 2.00000 56 -11.8754 2.00000 57 -11.5358 2.00000 58 -11.4848 2.00000 59 -11.3569 2.00000 60 -11.2689 2.00000 61 -11.2200 2.00000 62 -11.1183 2.00000 63 -10.9553 2.00000 64 -10.9255 2.00000 65 -10.7771 2.00000 66 -10.6934 2.00000 67 -10.6887 2.00000 68 -10.6857 2.00000 69 -10.5326 2.00000 70 -10.5259 2.00000 71 -10.2566 2.00000 72 -10.1478 2.00000 73 -10.1112 2.00000 74 -10.0079 2.00000 75 -9.9577 2.00000 76 -9.9264 2.00000 77 -9.9123 2.00000 78 -9.8938 2.00000 79 -9.7259 2.00000 80 -9.6976 2.00000 81 -9.6546 2.00000 82 -9.5633 2.00000 83 -9.4739 2.00000 84 -9.3743 2.00000 85 -9.0746 2.00000 86 -8.8230 2.00000 87 -8.7638 2.00000 88 -8.6447 2.00000 89 -8.5321 2.00000 90 -8.4490 2.00000 91 -8.4251 2.00000 92 -8.4170 2.00000 93 -8.2773 2.00000 94 -8.2523 2.00000 95 -8.0932 2.00000 96 -8.0837 2.00000 97 -8.0580 2.00000 98 -8.0438 2.00000 99 -8.0250 2.00000 100 -8.0123 2.00000 101 -7.9416 2.00000 102 -7.9415 2.00000 103 -7.8512 2.00000 104 -7.8122 2.00000 105 -7.7333 2.00000 106 -7.6973 2.00000 107 -7.6536 2.00000 108 -7.6489 2.00000 109 -7.5876 2.00000 110 -7.5654 2.00000 111 -7.5390 2.00000 112 -7.4774 2.00000 113 -7.4045 2.00000 114 -7.3821 2.00000 115 -6.9918 2.00000 116 -6.9617 2.00000 117 -6.7976 2.00000 118 -6.7626 2.00000 119 -6.7231 2.00000 120 -6.7206 2.00000 121 -6.6420 2.00000 122 -6.6065 2.00000 123 -6.3559 2.00000 124 -6.3553 2.00000 125 -6.2444 2.00000 126 -6.2418 2.00000 127 -6.2074 2.00000 128 -6.0966 2.00000 129 -6.0559 2.00000 130 -6.0428 2.00000 131 -6.0022 2.00000 132 -5.9874 2.00000 133 -5.3684 2.00000 134 -5.3272 2.00000 135 -5.2737 2.00000 136 -5.2062 2.00000 137 -4.9898 2.00000 138 -4.9570 2.00000 139 -4.7966 2.00000 140 -4.7403 2.00000 141 -4.4552 2.00000 142 -4.4457 2.00000 143 -4.2988 2.00000 144 -4.2524 2.00000 145 -4.2030 2.00000 146 -4.1665 2.00000 147 -3.8716 2.00000 148 -3.8644 2.00000 149 -3.7051 2.00000 150 -3.6973 2.00000 151 -3.6262 2.00000 152 -3.6229 2.00000 153 -3.4434 2.00000 154 -3.3923 2.00000 155 -2.3734 2.00000 156 -2.3441 2.00000 157 -2.1308 2.00000 158 -2.0820 2.00000 159 -1.8618 1.99327 160 -1.8478 1.97929 161 -1.3710 0.00000 162 -0.6312 0.00000 163 0.1189 0.00000 164 0.2313 0.00000 165 0.5227 0.00000 166 0.9694 0.00000 167 1.2833 0.00000 168 1.5209 0.00000 169 1.6668 0.00000 170 1.8185 0.00000 171 2.1192 0.00000 172 2.2950 0.00000 173 2.4048 0.00000 174 2.4684 0.00000 175 2.6080 0.00000 176 2.7023 0.00000 177 2.7568 0.00000 178 2.8752 0.00000 179 3.0646 0.00000 180 3.1145 0.00000 181 3.1848 0.00000 182 3.1987 0.00000 183 3.3084 0.00000 184 3.3270 0.00000 185 3.3364 0.00000 186 3.4284 0.00000 187 3.4312 0.00000 188 3.6422 0.00000 189 3.7376 0.00000 190 3.7889 0.00000 191 3.8618 0.00000 192 4.0154 0.00000 193 4.0575 0.00000 194 4.1344 0.00000 195 4.1382 0.00000 196 4.3770 0.00000 197 4.4405 0.00000 198 4.5129 0.00000 199 4.5522 0.00000 200 4.6614 0.00000 201 4.7327 0.00000 202 4.7402 0.00000 203 4.8253 0.00000 204 4.8909 0.00000 205 4.9039 0.00000 206 4.9991 0.00000 207 5.0687 0.00000 208 5.1579 0.00000 209 5.1836 0.00000 210 5.3576 0.00000 211 5.3866 0.00000 212 5.4464 0.00000 213 5.4749 0.00000 214 5.5250 0.00000 215 5.5971 0.00000 216 5.6014 0.00000 217 5.6573 0.00000 218 5.7875 0.00000 219 5.7977 0.00000 220 5.8704 0.00000 221 5.9290 0.00000 222 5.9508 0.00000 223 5.9922 0.00000 224 6.0197 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4175 2.00000 2 -28.4175 2.00000 3 -26.4467 2.00000 4 -26.4467 2.00000 5 -25.6519 2.00000 6 -25.6519 2.00000 7 -25.5254 2.00000 8 -25.5254 2.00000 9 -25.2029 2.00000 10 -25.2029 2.00000 11 -25.0727 2.00000 12 -25.0727 2.00000 13 -24.5978 2.00000 14 -24.5978 2.00000 15 -24.3432 2.00000 16 -24.3432 2.00000 17 -24.2636 2.00000 18 -24.2636 2.00000 19 -24.2439 2.00000 20 -24.2439 2.00000 21 -23.9980 2.00000 22 -23.9980 2.00000 23 -23.2604 2.00000 24 -23.2604 2.00000 25 -23.1548 2.00000 26 -23.1548 2.00000 27 -22.1571 2.00000 28 -22.1571 2.00000 29 -21.7508 2.00000 30 -21.7508 2.00000 31 -21.5004 2.00000 32 -21.5004 2.00000 33 -21.2030 2.00000 34 -21.2030 2.00000 35 -20.2538 2.00000 36 -20.2538 2.00000 37 -20.1854 2.00000 38 -20.1854 2.00000 39 -20.0077 2.00000 40 -20.0077 2.00000 41 -14.5941 2.00000 42 -14.5941 2.00000 43 -14.3083 2.00000 44 -14.3083 2.00000 45 -13.5359 2.00000 46 -13.5359 2.00000 47 -13.3875 2.00000 48 -13.3875 2.00000 49 -13.0126 2.00000 50 -13.0126 2.00000 51 -12.8616 2.00000 52 -12.8616 2.00000 53 -12.7325 2.00000 54 -12.7325 2.00000 55 -11.8229 2.00000 56 -11.8229 2.00000 57 -11.5742 2.00000 58 -11.5742 2.00000 59 -11.4104 2.00000 60 -11.4104 2.00000 61 -11.2840 2.00000 62 -11.2840 2.00000 63 -10.9158 2.00000 64 -10.9158 2.00000 65 -10.7511 2.00000 66 -10.7511 2.00000 67 -10.6786 2.00000 68 -10.6786 2.00000 69 -10.6243 2.00000 70 -10.6243 2.00000 71 -10.2226 2.00000 72 -10.2226 2.00000 73 -10.0078 2.00000 74 -10.0078 2.00000 75 -9.9411 2.00000 76 -9.9411 2.00000 77 -9.7824 2.00000 78 -9.7824 2.00000 79 -9.7186 2.00000 80 -9.7186 2.00000 81 -9.6561 2.00000 82 -9.6561 2.00000 83 -9.4884 2.00000 84 -9.4884 2.00000 85 -8.9381 2.00000 86 -8.9381 2.00000 87 -8.6378 2.00000 88 -8.6378 2.00000 89 -8.4958 2.00000 90 -8.4958 2.00000 91 -8.3838 2.00000 92 -8.3838 2.00000 93 -8.3567 2.00000 94 -8.3567 2.00000 95 -8.1081 2.00000 96 -8.1081 2.00000 97 -8.0398 2.00000 98 -8.0398 2.00000 99 -7.9651 2.00000 100 -7.9651 2.00000 101 -7.8954 2.00000 102 -7.8954 2.00000 103 -7.7766 2.00000 104 -7.7766 2.00000 105 -7.7168 2.00000 106 -7.7168 2.00000 107 -7.6505 2.00000 108 -7.6505 2.00000 109 -7.5720 2.00000 110 -7.5720 2.00000 111 -7.4815 2.00000 112 -7.4815 2.00000 113 -7.3821 2.00000 114 -7.3821 2.00000 115 -7.0439 2.00000 116 -7.0439 2.00000 117 -6.8151 2.00000 118 -6.8151 2.00000 119 -6.7526 2.00000 120 -6.7526 2.00000 121 -6.6008 2.00000 122 -6.6008 2.00000 123 -6.3967 2.00000 124 -6.3967 2.00000 125 -6.1758 2.00000 126 -6.1758 2.00000 127 -6.1003 2.00000 128 -6.1003 2.00000 129 -6.0533 2.00000 130 -6.0533 2.00000 131 -5.9279 2.00000 132 -5.9279 2.00000 133 -5.2928 2.00000 134 -5.2928 2.00000 135 -5.2480 2.00000 136 -5.2480 2.00000 137 -4.9931 2.00000 138 -4.9931 2.00000 139 -4.7422 2.00000 140 -4.7422 2.00000 141 -4.4358 2.00000 142 -4.4358 2.00000 143 -4.2793 2.00000 144 -4.2793 2.00000 145 -4.1947 2.00000 146 -4.1947 2.00000 147 -3.8624 2.00000 148 -3.8624 2.00000 149 -3.6927 2.00000 150 -3.6927 2.00000 151 -3.6451 2.00000 152 -3.6451 2.00000 153 -3.4203 2.00000 154 -3.4203 2.00000 155 -2.3622 2.00000 156 -2.3622 2.00000 157 -2.1093 2.00000 158 -2.1093 2.00000 159 -1.8523 1.98538 160 -1.8523 1.98538 161 -1.3137 0.00000 162 -1.3137 0.00000 163 0.3061 0.00000 164 0.3061 0.00000 165 1.1132 0.00000 166 1.1132 0.00000 167 1.2620 0.00000 168 1.2620 0.00000 169 1.7282 0.00000 170 1.7282 0.00000 171 2.0329 0.00000 172 2.0329 0.00000 173 2.4497 0.00000 174 2.4497 0.00000 175 2.6710 0.00000 176 2.6710 0.00000 177 2.9102 0.00000 178 2.9102 0.00000 179 3.0528 0.00000 180 3.0528 0.00000 181 3.1336 0.00000 182 3.1336 0.00000 183 3.2688 0.00000 184 3.2688 0.00000 185 3.3213 0.00000 186 3.3213 0.00000 187 3.5675 0.00000 188 3.5675 0.00000 189 3.6992 0.00000 190 3.6992 0.00000 191 3.9421 0.00000 192 3.9421 0.00000 193 4.2205 0.00000 194 4.2205 0.00000 195 4.3151 0.00000 196 4.3151 0.00000 197 4.4521 0.00000 198 4.4521 0.00000 199 4.5490 0.00000 200 4.5490 0.00000 201 4.7162 0.00000 202 4.7162 0.00000 203 4.8472 0.00000 204 4.8472 0.00000 205 4.9418 0.00000 206 4.9418 0.00000 207 5.0652 0.00000 208 5.0652 0.00000 209 5.1191 0.00000 210 5.1191 0.00000 211 5.3638 0.00000 212 5.3638 0.00000 213 5.4607 0.00000 214 5.4607 0.00000 215 5.5769 0.00000 216 5.5769 0.00000 217 5.6939 0.00000 218 5.6939 0.00000 219 5.7310 0.00000 220 5.7310 0.00000 221 5.8366 0.00000 222 5.8366 0.00000 223 5.9091 0.00000 224 5.9091 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4158 2.00000 2 -28.4145 2.00000 3 -26.4465 2.00000 4 -26.4463 2.00000 5 -25.6542 2.00000 6 -25.6351 2.00000 7 -25.5407 2.00000 8 -25.5345 2.00000 9 -25.2013 2.00000 10 -25.1868 2.00000 11 -25.1166 2.00000 12 -25.0579 2.00000 13 -24.6612 2.00000 14 -24.6536 2.00000 15 -24.3428 2.00000 16 -24.3420 2.00000 17 -24.3201 2.00000 18 -24.3141 2.00000 19 -24.1383 2.00000 20 -24.1113 2.00000 21 -24.0072 2.00000 22 -23.9617 2.00000 23 -23.2681 2.00000 24 -23.2579 2.00000 25 -23.1544 2.00000 26 -23.1517 2.00000 27 -22.1557 2.00000 28 -22.1532 2.00000 29 -21.7854 2.00000 30 -21.7772 2.00000 31 -21.4899 2.00000 32 -21.4555 2.00000 33 -21.2228 2.00000 34 -21.1727 2.00000 35 -20.2693 2.00000 36 -20.2372 2.00000 37 -20.2006 2.00000 38 -20.1984 2.00000 39 -20.0212 2.00000 40 -19.9780 2.00000 41 -14.6669 2.00000 42 -14.6634 2.00000 43 -14.3154 2.00000 44 -14.3014 2.00000 45 -13.6626 2.00000 46 -13.5997 2.00000 47 -13.3646 2.00000 48 -13.3462 2.00000 49 -13.0745 2.00000 50 -13.0657 2.00000 51 -12.9513 2.00000 52 -12.9155 2.00000 53 -12.6725 2.00000 54 -12.5147 2.00000 55 -11.8063 2.00000 56 -11.6836 2.00000 57 -11.6166 2.00000 58 -11.5877 2.00000 59 -11.3849 2.00000 60 -11.2914 2.00000 61 -11.2306 2.00000 62 -11.0750 2.00000 63 -10.9581 2.00000 64 -10.9010 2.00000 65 -10.7864 2.00000 66 -10.7327 2.00000 67 -10.7319 2.00000 68 -10.6777 2.00000 69 -10.5777 2.00000 70 -10.5105 2.00000 71 -10.1864 2.00000 72 -10.1409 2.00000 73 -10.0592 2.00000 74 -10.0331 2.00000 75 -9.9766 2.00000 76 -9.9127 2.00000 77 -9.9049 2.00000 78 -9.8666 2.00000 79 -9.7087 2.00000 80 -9.6758 2.00000 81 -9.6362 2.00000 82 -9.6194 2.00000 83 -9.4478 2.00000 84 -9.4450 2.00000 85 -9.0071 2.00000 86 -8.9795 2.00000 87 -8.7367 2.00000 88 -8.6487 2.00000 89 -8.5295 2.00000 90 -8.5109 2.00000 91 -8.4573 2.00000 92 -8.3910 2.00000 93 -8.2592 2.00000 94 -8.2354 2.00000 95 -8.1374 2.00000 96 -8.0732 2.00000 97 -8.0535 2.00000 98 -8.0497 2.00000 99 -8.0214 2.00000 100 -7.9971 2.00000 101 -7.9177 2.00000 102 -7.9092 2.00000 103 -7.8103 2.00000 104 -7.7733 2.00000 105 -7.7554 2.00000 106 -7.7136 2.00000 107 -7.6576 2.00000 108 -7.5908 2.00000 109 -7.5811 2.00000 110 -7.5463 2.00000 111 -7.4961 2.00000 112 -7.4644 2.00000 113 -7.4039 2.00000 114 -7.3490 2.00000 115 -7.1129 2.00000 116 -6.9908 2.00000 117 -6.9020 2.00000 118 -6.7819 2.00000 119 -6.7446 2.00000 120 -6.6874 2.00000 121 -6.6064 2.00000 122 -6.5791 2.00000 123 -6.4075 2.00000 124 -6.2814 2.00000 125 -6.2386 2.00000 126 -6.2354 2.00000 127 -6.1980 2.00000 128 -6.1433 2.00000 129 -6.0550 2.00000 130 -6.0429 2.00000 131 -6.0009 2.00000 132 -5.9815 2.00000 133 -5.3949 2.00000 134 -5.2994 2.00000 135 -5.2637 2.00000 136 -5.1766 2.00000 137 -4.9799 2.00000 138 -4.9540 2.00000 139 -4.7984 2.00000 140 -4.7771 2.00000 141 -4.4864 2.00000 142 -4.3862 2.00000 143 -4.3250 2.00000 144 -4.2630 2.00000 145 -4.1921 2.00000 146 -4.1586 2.00000 147 -3.8744 2.00000 148 -3.8572 2.00000 149 -3.7407 2.00000 150 -3.6649 2.00000 151 -3.6463 2.00000 152 -3.6322 2.00000 153 -3.4236 2.00000 154 -3.3923 2.00000 155 -2.3884 2.00000 156 -2.3385 2.00000 157 -2.1372 2.00000 158 -2.0704 2.00000 159 -1.8581 1.99081 160 -1.8470 1.97803 161 -1.0841 0.00000 162 -0.9800 0.00000 163 -0.0110 0.00000 164 0.0827 0.00000 165 0.7926 0.00000 166 0.9937 0.00000 167 1.4652 0.00000 168 1.5522 0.00000 169 1.8721 0.00000 170 1.8929 0.00000 171 2.0432 0.00000 172 2.0892 0.00000 173 2.5077 0.00000 174 2.5190 0.00000 175 2.6033 0.00000 176 2.7273 0.00000 177 2.8066 0.00000 178 2.8081 0.00000 179 2.9845 0.00000 180 3.0409 0.00000 181 3.1527 0.00000 182 3.1750 0.00000 183 3.2221 0.00000 184 3.2849 0.00000 185 3.3323 0.00000 186 3.3466 0.00000 187 3.6094 0.00000 188 3.6221 0.00000 189 3.6783 0.00000 190 3.6930 0.00000 191 3.8173 0.00000 192 3.8222 0.00000 193 4.1005 0.00000 194 4.1577 0.00000 195 4.2957 0.00000 196 4.3118 0.00000 197 4.4084 0.00000 198 4.4573 0.00000 199 4.5747 0.00000 200 4.6459 0.00000 201 4.7188 0.00000 202 4.8345 0.00000 203 4.8437 0.00000 204 4.9410 0.00000 205 4.9508 0.00000 206 4.9787 0.00000 207 5.0280 0.00000 208 5.1819 0.00000 209 5.2262 0.00000 210 5.3233 0.00000 211 5.4044 0.00000 212 5.4131 0.00000 213 5.4661 0.00000 214 5.5168 0.00000 215 5.5980 0.00000 216 5.6324 0.00000 217 5.6954 0.00000 218 5.6987 0.00000 219 5.7590 0.00000 220 5.8125 0.00000 221 5.8512 0.00000 222 5.8812 0.00000 223 5.9852 0.00000 224 6.0075 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.004 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.913 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.020 -0.002 0.005 -0.004 0.008 0.018 -0.011 -0.017 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.006 0.020 -0.002 0.004 -0.010 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.008 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.017 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.014 0.003 -0.007 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.008 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289236 Edisp (eV): -5.29090 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78845.70282 79120.15678-85679.67816 -352.20757 438.27822 209.17738 Hartree 83613.14046 83910.25265-77967.38765 -153.31375 210.36559 143.77919 E(xc) -1470.23786 -1470.11365 -1473.47478 -0.92414 1.19166 0.43271 Local ************************159284.67917 461.16191 -598.97677 -346.14403 n-local -843.62229 -836.21227 -855.01623 -3.08387 1.46033 0.79557 augment 206.27430 209.80265 219.83185 2.84411 -3.28020 -0.32623 Kinetic 6056.27994 6092.50203 6261.44313 45.35402 -48.63692 -7.91777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71698 -6.65342 -5.82351 0.03870 0.05503 -0.00504 ------------------------------------------------------------------------------------- Total 2.83272 -1.89915 -2.68754 -0.13060 0.45693 -0.20822 in kB 2.44521 -1.63935 -2.31989 -0.11274 0.39443 -0.17973 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.381E+01 0.107E+01 0.146E+03 -.312E+01 -.686E+00 -.148E+03 -.726E+00 -.373E+00 0.148E+01 0.251E-03 0.138E-03 0.431E-03 0.381E+01 0.107E+01 0.146E+03 -.312E+01 -.686E+00 -.148E+03 -.726E+00 -.373E+00 0.148E+01 0.251E-03 0.138E-03 0.431E-03 0.327E+00 -.124E+01 -.276E+03 -.636E+00 0.689E+00 0.275E+03 0.313E+00 0.534E+00 0.112E+01 -.296E-06 0.103E-03 -.151E-02 0.327E+00 -.124E+01 -.276E+03 -.636E+00 0.689E+00 0.275E+03 0.313E+00 0.534E+00 0.112E+01 -.295E-06 0.103E-03 -.151E-02 -.823E+01 -.846E+01 -.291E+03 0.671E+01 0.100E+02 0.285E+03 0.153E+01 -.155E+01 0.557E+01 0.820E-03 0.464E-03 -.282E-02 0.481E+01 0.148E+01 0.993E+03 -.637E+01 -.434E+01 -.999E+03 0.156E+01 0.287E+01 0.613E+01 0.385E-03 0.275E-02 0.140E-02 -.823E+01 -.846E+01 -.291E+03 0.671E+01 0.100E+02 0.285E+03 0.153E+01 -.155E+01 0.557E+01 0.820E-03 0.464E-03 -.282E-02 0.481E+01 0.148E+01 0.993E+03 -.637E+01 -.434E+01 -.999E+03 0.156E+01 0.287E+01 0.613E+01 0.385E-03 0.275E-02 0.140E-02 -.184E+03 0.105E+03 -.181E+03 0.219E+03 -.126E+03 0.171E+03 -.350E+02 0.211E+02 0.101E+02 0.436E-03 0.131E-02 -.197E-02 0.213E+03 -.149E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.334E+02 -.266E+02 0.174E+02 0.116E-02 -.491E-02 0.131E-03 -.184E+03 0.105E+03 -.181E+03 0.219E+03 -.126E+03 0.171E+03 -.350E+02 0.211E+02 0.101E+02 0.436E-03 0.131E-02 -.197E-02 0.213E+03 -.149E+03 0.112E+04 -.246E+03 0.176E+03 -.114E+04 0.334E+02 -.266E+02 0.174E+02 0.116E-02 -.491E-02 0.131E-03 -.296E+02 -.940E+02 -.846E+03 0.333E+02 0.106E+03 0.877E+03 -.365E+01 -.118E+02 -.313E+02 0.201E-02 0.238E-03 -.364E-03 -.118E+02 0.232E+03 0.126E+04 0.141E+02 -.274E+03 -.129E+04 -.234E+01 0.417E+02 0.336E+02 0.681E-03 -.601E-04 0.422E-02 -.296E+02 -.940E+02 -.846E+03 0.333E+02 0.106E+03 0.877E+03 -.365E+01 -.118E+02 -.313E+02 0.201E-02 0.238E-03 -.364E-03 -.118E+02 0.232E+03 0.126E+04 0.141E+02 -.274E+03 -.129E+04 -.234E+01 0.417E+02 0.336E+02 0.681E-03 -.601E-04 0.422E-02 0.108E+02 -.192E+03 0.551E+02 -.136E+02 0.231E+03 -.877E+02 0.280E+01 -.389E+02 0.326E+02 0.579E-03 0.203E-02 0.297E-02 0.604E+02 0.994E+02 0.483E+03 -.657E+02 -.113E+03 -.454E+03 0.536E+01 0.132E+02 -.296E+02 0.395E-03 0.830E-03 0.117E-02 0.108E+02 -.192E+03 0.551E+02 -.136E+02 0.231E+03 -.877E+02 0.280E+01 -.389E+02 0.326E+02 0.579E-03 0.203E-02 0.297E-02 0.604E+02 0.994E+02 0.483E+03 -.657E+02 -.113E+03 -.454E+03 0.536E+01 0.132E+02 -.296E+02 0.395E-03 0.830E-03 0.117E-02 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.175E+03 0.250E+03 0.336E+02 0.274E+02 0.600E+01 0.334E-03 0.285E-03 -.685E-03 -.234E+03 -.101E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.342E+02 -.193E+02 0.779E+01 -.388E-02 -.171E-02 0.807E-03 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.175E+03 0.250E+03 0.336E+02 0.274E+02 0.600E+01 0.334E-03 0.285E-03 -.685E-03 -.234E+03 -.101E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.342E+02 -.193E+02 0.779E+01 -.388E-02 -.171E-02 0.807E-03 -.105E+02 -.213E+02 0.212E+03 -.893E+00 0.206E+02 -.250E+03 0.114E+02 0.752E+00 0.376E+02 -.369E-02 -.216E-02 0.323E-02 0.164E+02 0.360E+02 0.591E+03 -.820E+01 -.474E+02 -.565E+03 -.818E+01 0.113E+02 -.264E+02 0.857E-03 -.336E-02 -.266E-02 -.105E+02 -.213E+02 0.212E+03 -.893E+00 0.206E+02 -.250E+03 0.114E+02 0.752E+00 0.376E+02 -.369E-02 -.216E-02 0.323E-02 0.164E+02 0.360E+02 0.591E+03 -.820E+01 -.474E+02 -.565E+03 -.818E+01 0.113E+02 -.264E+02 0.857E-03 -.336E-02 -.266E-02 -.383E+02 0.334E+02 0.793E+02 0.756E+02 -.400E+02 -.602E+02 -.373E+02 0.664E+01 -.191E+02 -.508E-02 0.883E-02 -.827E-03 0.496E+02 -.567E+02 0.754E+03 -.738E+02 0.653E+02 -.744E+03 0.242E+02 -.857E+01 -.986E+01 -.432E-02 -.754E-02 0.211E-02 -.383E+02 0.334E+02 0.793E+02 0.756E+02 -.400E+02 -.602E+02 -.373E+02 0.664E+01 -.191E+02 -.508E-02 0.883E-02 -.827E-03 0.496E+02 -.567E+02 0.754E+03 -.738E+02 0.653E+02 -.744E+03 0.242E+02 -.857E+01 -.986E+01 -.432E-02 -.754E-02 0.211E-02 0.549E+02 -.295E+02 0.174E+03 -.758E+02 0.410E+02 -.144E+03 0.209E+02 -.115E+02 -.300E+02 0.272E-02 -.248E-02 0.302E-02 -.587E+02 -.810E+01 0.513E+03 0.442E+02 -.597E+01 -.488E+03 0.145E+02 0.141E+02 -.254E+02 0.134E-02 0.384E-03 -.199E-02 0.549E+02 -.295E+02 0.174E+03 -.758E+02 0.410E+02 -.144E+03 0.209E+02 -.115E+02 -.300E+02 0.272E-02 -.248E-02 0.302E-02 -.587E+02 -.810E+01 0.513E+03 0.442E+02 -.597E+01 -.488E+03 0.145E+02 0.141E+02 -.254E+02 0.134E-02 0.384E-03 -.199E-02 0.734E+01 -.622E+00 -.747E+03 -.247E+02 0.184E+01 0.774E+03 0.173E+02 -.125E+01 -.273E+02 0.249E-02 -.325E-02 -.285E-02 0.215E+02 0.477E+01 -.108E+04 -.398E+02 0.137E+02 0.110E+04 0.183E+02 -.185E+02 -.272E+02 -.317E-03 -.643E-03 -.226E-02 0.734E+01 -.622E+00 -.747E+03 -.247E+02 0.184E+01 0.774E+03 0.173E+02 -.125E+01 -.273E+02 0.249E-02 -.325E-02 -.285E-02 0.215E+02 0.477E+01 -.108E+04 -.398E+02 0.137E+02 0.110E+04 0.183E+02 -.185E+02 -.272E+02 -.317E-03 -.643E-03 -.226E-02 0.195E+01 0.151E+01 -.796E+03 0.131E+02 0.112E+01 0.823E+03 -.151E+02 -.264E+01 -.269E+02 0.191E-02 0.927E-03 -.307E-02 -.320E+02 0.191E+02 -.107E+04 0.660E+02 -.108E+02 0.109E+04 -.340E+02 -.834E+01 -.187E+02 -.520E-02 0.511E-02 -.298E-02 0.195E+01 0.151E+01 -.796E+03 0.131E+02 0.112E+01 0.823E+03 -.151E+02 -.264E+01 -.269E+02 0.191E-02 0.927E-03 -.307E-02 -.320E+02 0.191E+02 -.107E+04 0.660E+02 -.108E+02 0.109E+04 -.340E+02 -.834E+01 -.187E+02 -.520E-02 0.511E-02 -.298E-02 -.272E+02 -.430E+02 -.110E+04 0.493E+02 0.536E+02 0.106E+04 -.221E+02 -.106E+02 0.344E+02 0.596E-03 0.190E-03 -.488E-02 0.422E+01 -.890E+01 -.413E+03 -.331E+01 0.199E+02 0.439E+03 -.897E+00 -.109E+02 -.262E+02 0.662E-03 0.290E-02 -.162E-03 -.272E+02 -.430E+02 -.110E+04 0.493E+02 0.536E+02 0.106E+04 -.221E+02 -.106E+02 0.344E+02 0.596E-03 0.190E-03 -.488E-02 0.422E+01 -.890E+01 -.413E+03 -.331E+01 0.199E+02 0.439E+03 -.897E+00 -.109E+02 -.262E+02 0.662E-03 0.290E-02 -.162E-03 0.128E+02 -.462E+02 -.300E+02 -.149E+02 0.520E+02 0.356E+02 0.212E+01 -.571E+01 -.564E+01 -.322E-04 -.450E-04 0.141E-03 0.134E+01 0.143E+02 0.176E+03 0.431E+00 -.173E+02 -.180E+03 -.180E+01 0.299E+01 0.483E+01 0.104E-03 -.407E-04 0.794E-04 0.128E+02 -.462E+02 -.300E+02 -.149E+02 0.520E+02 0.356E+02 0.212E+01 -.571E+01 -.564E+01 -.322E-04 -.450E-04 0.141E-03 0.134E+01 0.143E+02 0.176E+03 0.431E+00 -.173E+02 -.180E+03 -.180E+01 0.299E+01 0.483E+01 0.104E-03 -.407E-04 0.794E-04 -.472E+02 0.338E+02 -.178E+01 0.531E+02 -.386E+02 0.501E+01 -.588E+01 0.482E+01 -.320E+01 -.572E-04 0.269E-04 0.279E-03 0.390E+02 -.224E+02 0.130E+03 -.442E+02 0.274E+02 -.132E+03 0.518E+01 -.504E+01 0.187E+01 0.344E-04 0.547E-04 0.366E-04 -.472E+02 0.338E+02 -.178E+01 0.531E+02 -.386E+02 0.501E+01 -.588E+01 0.482E+01 -.320E+01 -.572E-04 0.269E-04 0.279E-03 0.390E+02 -.224E+02 0.130E+03 -.442E+02 0.274E+02 -.132E+03 0.518E+01 -.504E+01 0.187E+01 0.344E-04 0.547E-04 0.366E-04 0.522E+02 0.541E+02 0.485E+02 -.580E+02 -.597E+02 -.507E+02 0.581E+01 0.557E+01 0.222E+01 -.418E-03 0.648E-04 0.299E-03 -.366E+02 -.237E+02 0.115E+03 0.430E+02 0.275E+02 -.115E+03 -.630E+01 -.378E+01 -.435E+00 0.776E-04 0.260E-04 0.215E-03 0.522E+02 0.541E+02 0.485E+02 -.580E+02 -.597E+02 -.507E+02 0.581E+01 0.557E+01 0.222E+01 -.418E-03 0.648E-04 0.299E-03 -.366E+02 -.237E+02 0.115E+03 0.430E+02 0.275E+02 -.115E+03 -.630E+01 -.378E+01 -.435E+00 0.776E-04 0.260E-04 0.215E-03 0.311E+02 -.577E+02 0.274E+02 -.344E+02 0.649E+02 -.285E+02 0.333E+01 -.720E+01 0.113E+01 0.827E-04 -.124E-03 0.240E-03 -.974E+01 0.240E+02 0.191E+03 0.105E+02 -.297E+02 -.195E+03 -.715E+00 0.565E+01 0.462E+01 -.324E-03 -.250E-03 0.163E-03 0.311E+02 -.577E+02 0.274E+02 -.344E+02 0.649E+02 -.285E+02 0.333E+01 -.720E+01 0.113E+01 0.828E-04 -.124E-03 0.240E-03 -.974E+01 0.240E+02 0.191E+03 0.105E+02 -.297E+02 -.195E+03 -.715E+00 0.565E+01 0.462E+01 -.324E-03 -.250E-03 0.163E-03 -.677E+02 -.158E+02 0.703E+02 0.751E+02 0.166E+02 -.730E+02 -.739E+01 -.868E+00 0.273E+01 -.836E-04 -.162E-03 0.423E-03 -.192E+01 -.230E+01 0.160E+03 -.106E+01 0.276E+01 -.164E+03 0.302E+01 -.476E+00 0.451E+01 -.802E-04 0.168E-04 -.467E-04 -.677E+02 -.158E+02 0.703E+02 0.751E+02 0.166E+02 -.730E+02 -.739E+01 -.868E+00 0.273E+01 -.836E-04 -.162E-03 0.423E-03 -.192E+01 -.230E+01 0.160E+03 -.106E+01 0.276E+01 -.164E+03 0.302E+01 -.476E+00 0.451E+01 -.802E-04 0.168E-04 -.467E-04 0.301E+02 0.289E+02 0.826E+02 -.323E+02 -.330E+02 -.866E+02 0.225E+01 0.408E+01 0.394E+01 0.219E-03 -.300E-04 0.360E-03 -.605E+02 -.360E+02 0.111E+03 0.673E+02 0.401E+02 -.112E+03 -.678E+01 -.411E+01 0.144E+01 -.721E-05 -.761E-04 0.197E-03 0.301E+02 0.289E+02 0.826E+02 -.323E+02 -.330E+02 -.866E+02 0.225E+01 0.408E+01 0.394E+01 0.219E-03 -.299E-04 0.360E-03 -.605E+02 -.360E+02 0.111E+03 0.673E+02 0.401E+02 -.112E+03 -.678E+01 -.411E+01 0.144E+01 -.721E-05 -.761E-04 0.197E-03 0.426E+01 -.177E+02 -.426E+02 -.554E+01 0.217E+02 0.372E+02 0.127E+01 -.405E+01 0.541E+01 -.414E-04 0.769E-04 -.851E-03 0.159E+02 0.655E+02 -.153E+03 -.164E+02 -.730E+02 0.151E+03 0.556E+00 0.744E+01 0.203E+01 0.158E-04 0.417E-04 -.642E-03 0.426E+01 -.177E+02 -.426E+02 -.554E+01 0.217E+02 0.372E+02 0.127E+01 -.405E+01 0.541E+01 -.414E-04 0.769E-04 -.851E-03 0.159E+02 0.655E+02 -.153E+03 -.164E+02 -.730E+02 0.151E+03 0.556E+00 0.744E+01 0.203E+01 0.158E-04 0.417E-04 -.642E-03 -.492E+02 0.136E+02 -.999E+02 0.554E+02 -.175E+02 0.984E+02 -.615E+01 0.385E+01 0.152E+01 -.436E-04 -.555E-04 -.623E-03 -.489E+02 -.167E+02 -.143E+03 0.549E+02 0.189E+02 0.140E+03 -.599E+01 -.221E+01 0.348E+01 -.657E-05 0.116E-03 -.766E-03 -.492E+02 0.136E+02 -.999E+02 0.554E+02 -.175E+02 0.984E+02 -.615E+01 0.385E+01 0.152E+01 -.436E-04 -.555E-04 -.623E-03 -.489E+02 -.167E+02 -.143E+03 0.549E+02 0.189E+02 0.140E+03 -.599E+01 -.221E+01 0.348E+01 -.657E-05 0.116E-03 -.766E-03 0.426E+02 0.180E+02 -.109E+03 -.483E+02 -.220E+02 0.107E+03 0.561E+01 0.399E+01 0.149E+01 -.287E-04 -.108E-03 -.594E-03 0.709E+02 -.309E+02 -.185E+03 -.784E+02 0.343E+02 0.185E+03 0.752E+01 -.342E+01 -.141E+00 0.277E-03 0.411E-04 -.663E-03 0.426E+02 0.180E+02 -.109E+03 -.483E+02 -.220E+02 0.107E+03 0.561E+01 0.399E+01 0.149E+01 -.287E-04 -.108E-03 -.594E-03 0.709E+02 -.309E+02 -.185E+03 -.784E+02 0.343E+02 0.185E+03 0.752E+01 -.342E+01 -.141E+00 0.277E-03 0.411E-04 -.663E-03 -.339E+01 -.154E+02 -.498E+02 0.441E+01 0.194E+02 0.445E+02 -.104E+01 -.394E+01 0.530E+01 0.549E-04 -.163E-04 -.468E-03 -.303E+00 0.546E+02 -.136E+03 -.775E+00 -.610E+02 0.133E+03 0.108E+01 0.639E+01 0.350E+01 -.192E-03 -.800E-05 -.861E-03 -.339E+01 -.154E+02 -.498E+02 0.441E+01 0.194E+02 0.445E+02 -.104E+01 -.394E+01 0.530E+01 0.549E-04 -.163E-04 -.468E-03 -.303E+00 0.546E+02 -.136E+03 -.775E+00 -.610E+02 0.133E+03 0.108E+01 0.639E+01 0.350E+01 -.192E-03 -.800E-05 -.861E-03 0.675E+02 -.433E+02 -.215E+03 -.742E+02 0.475E+02 0.218E+03 0.676E+01 -.417E+01 -.281E+01 -.967E-04 0.906E-05 -.377E-03 0.375E+02 0.503E+01 -.467E+01 -.441E+02 -.612E+01 0.439E+00 0.661E+01 0.106E+01 0.420E+01 -.343E-03 -.335E-05 -.357E-03 0.675E+02 -.433E+02 -.215E+03 -.742E+02 0.475E+02 0.218E+03 0.676E+01 -.417E+01 -.281E+01 -.967E-04 0.906E-05 -.377E-03 0.375E+02 0.503E+01 -.467E+01 -.441E+02 -.612E+01 0.439E+00 0.661E+01 0.106E+01 0.420E+01 -.343E-03 -.335E-05 -.357E-03 -.256E+02 0.520E+02 -.243E+03 0.281E+02 -.577E+02 0.248E+03 -.253E+01 0.571E+01 -.568E+01 0.173E-03 -.848E-04 -.297E-03 -.328E+02 0.202E+02 -.686E+01 0.392E+02 -.228E+02 0.284E+01 -.633E+01 0.251E+01 0.397E+01 0.205E-03 0.227E-04 -.283E-03 -.256E+02 0.520E+02 -.243E+03 0.281E+02 -.577E+02 0.248E+03 -.253E+01 0.571E+01 -.568E+01 0.173E-03 -.848E-04 -.297E-03 -.328E+02 0.202E+02 -.686E+01 0.392E+02 -.228E+02 0.284E+01 -.633E+01 0.251E+01 0.397E+01 0.205E-03 0.227E-04 -.283E-03 ----------------------------------------------------------------------------------------------- 0.162E+02 0.441E+02 0.128E+03 -.540E-12 -.533E-12 0.285E-12 -.162E+02 -.441E+02 -.128E+03 -.108E-01 -.253E-03 -.279E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20593 -0.10400 15.12454 -0.026711 0.019656 0.007388 3.39930 4.84630 15.12454 -0.026711 0.019656 0.007388 6.97192 9.12297 21.19360 -0.002578 -0.029282 0.018923 3.36668 4.17268 21.19360 -0.002578 -0.029282 0.018923 3.20704 8.18163 18.95664 0.011906 -0.011432 -0.000881 3.81854 1.55507 12.62112 0.009243 0.016106 -0.061420 6.81228 3.23134 18.95664 0.011906 -0.011432 -0.000881 0.21330 6.50536 12.62112 0.009243 0.016106 -0.061420 0.85153 2.44161 18.73897 -0.002287 -0.002871 -0.004491 6.33323 7.45815 12.33007 0.027560 0.017348 0.018226 4.45677 7.39190 18.73897 -0.002287 -0.002871 -0.004491 2.72800 2.50786 12.33007 0.027560 0.017348 0.018226 3.30253 8.78871 20.39203 0.013170 -0.015837 0.022232 3.88346 0.41203 11.74458 0.008078 0.019983 -0.020913 6.90777 3.83841 20.39203 0.013170 -0.015837 0.022232 0.27823 5.36232 11.74458 0.008078 0.019983 -0.020913 3.06538 9.27630 18.02450 -0.011990 -0.002207 -0.009329 3.58569 1.01390 14.08330 0.020137 -0.001897 0.062635 6.67062 4.32601 18.02450 -0.011990 -0.002207 -0.009329 -0.01955 5.96419 14.08330 0.020137 -0.001897 0.062635 2.05599 7.24620 18.96046 -0.001876 0.011018 -0.001334 5.13352 2.30855 12.69265 -0.068266 -0.023054 0.018106 5.66123 2.29591 18.96046 -0.001876 0.011018 -0.001334 1.52828 7.25884 12.69265 -0.068266 -0.023054 0.018106 1.19169 0.68594 16.47749 -0.008446 0.006469 0.020760 5.39280 8.84661 14.24583 0.022474 -0.001391 -0.007876 4.79692 5.63624 16.47749 -0.008446 0.006469 0.020760 1.78756 3.89631 14.24583 0.022474 -0.001391 -0.007876 1.92016 5.14621 16.71041 0.008145 0.001404 -0.027052 4.86010 4.66464 13.81595 -0.012887 -0.019365 -0.026295 5.52539 0.19591 16.71041 0.008145 0.001404 -0.027052 1.25486 9.61493 13.81595 -0.012887 -0.019365 -0.026295 0.52348 7.76463 15.86914 0.037367 0.011844 0.014289 6.64632 1.92700 14.67794 -0.006310 0.006779 -0.062008 4.12871 2.81434 15.86914 0.037367 0.011844 0.014289 3.04109 6.87730 14.67794 -0.006310 0.006779 -0.062008 1.25919 0.63770 20.60013 -0.054098 -0.047535 -0.003482 1.31045 7.90206 21.93967 -0.014751 0.025112 0.045918 4.86443 5.58800 20.60013 -0.054098 -0.047535 -0.003482 4.91568 2.95177 21.93967 -0.014751 0.025112 0.045918 1.77010 5.43856 20.78232 -0.021347 -0.023007 0.004836 1.95272 2.82316 22.08773 -0.020550 0.012958 -0.022029 5.37533 0.48827 20.78232 -0.021347 -0.023007 0.004836 5.55795 7.77346 22.08773 -0.020550 0.012958 -0.022029 3.46721 5.07886 23.13072 -0.015551 0.040735 0.001149 3.26743 3.25834 19.42850 0.010433 0.059054 0.021536 7.07244 0.12856 23.13072 -0.015551 0.040735 0.001149 6.87267 8.20863 19.42850 0.010433 0.059054 0.021536 0.95404 1.34350 17.15644 -0.014778 0.008744 -0.015213 5.71077 8.33011 13.40392 -0.017955 -0.004294 0.020740 4.55928 6.29379 17.15644 -0.014778 0.008744 -0.015213 2.10553 3.37981 13.40392 -0.017955 -0.004294 0.020740 1.88305 0.12386 16.87872 -0.000339 0.002261 0.005981 4.70653 9.52443 13.98515 0.013422 -0.034493 -0.009822 5.48828 5.07416 16.87872 -0.000339 0.002261 0.005981 1.10130 4.57413 13.98515 0.013422 -0.034493 -0.009822 1.22884 4.51006 16.44642 -0.003921 0.015531 -0.007817 5.72142 5.16608 13.86927 0.036566 0.041576 0.018615 4.83407 9.46035 16.44642 -0.003921 0.015531 -0.007817 2.11618 0.21579 13.86927 0.036566 0.041576 0.018615 1.49301 6.02240 16.56142 0.010199 0.004000 0.039859 4.97224 3.88639 13.19674 -0.001981 -0.016055 -0.020112 5.09824 1.07211 16.56142 0.010199 0.004000 0.039859 1.36701 8.83668 13.19674 -0.001981 -0.016055 -0.020112 1.44376 7.86850 15.52470 -0.018286 -0.015801 0.006801 6.06255 2.03265 13.81100 0.024601 -0.017222 0.048442 5.04899 2.91820 15.52470 -0.018286 -0.015801 0.006801 2.45732 6.98294 13.81100 0.024601 -0.017222 0.048442 0.16924 7.07253 15.18385 -0.031670 -0.018737 -0.038057 0.26111 2.42931 14.49277 0.004028 -0.023499 0.005470 3.77448 2.12223 15.18385 -0.031670 -0.018737 -0.038057 3.86635 7.37960 14.49277 0.004028 -0.023499 0.005470 1.07928 1.23274 19.79873 -0.008021 -0.015152 0.022015 1.24667 6.95056 21.66782 -0.001708 0.003379 -0.024466 4.68452 6.18304 19.79873 -0.008021 -0.015152 0.022015 4.85191 2.00026 21.66782 -0.001708 0.003379 -0.024466 2.08497 0.11849 20.38380 -0.000053 -0.022630 0.022400 2.13407 8.19466 21.44766 0.011864 0.026913 -0.025301 5.69021 5.06878 20.38380 -0.000053 -0.022630 0.022400 5.73931 3.24436 21.44766 0.011864 0.026913 -0.025301 0.96894 4.86926 20.55809 -0.020906 0.006466 -0.015876 1.06068 3.22001 22.09748 0.049971 -0.012284 -0.068047 4.57417 -0.08104 20.55809 -0.020906 0.006466 -0.015876 4.66592 8.17031 22.09748 0.049971 -0.012284 -0.068047 1.92158 6.04125 19.97497 -0.001649 0.017886 0.007157 1.78928 1.96236 21.60145 0.022075 0.020656 0.008249 5.52682 1.09095 19.97497 -0.001649 0.017886 0.007157 5.39452 6.91266 21.60145 0.022075 0.020656 0.008249 2.68370 5.54058 23.47519 0.018939 0.011493 0.013161 2.44656 3.12033 18.89848 -0.021256 -0.016217 0.009747 6.28893 0.59029 23.47519 0.018939 0.011493 0.013161 6.05180 8.07063 18.89848 -0.021256 -0.016217 0.009747 0.12803 -0.52328 23.80250 -0.006108 -0.013928 0.010555 0.45067 7.89144 18.92562 0.056103 -0.019185 -0.023370 3.73326 4.42701 23.80250 -0.006108 -0.013928 0.010555 4.05591 2.94114 18.92562 0.056103 -0.019185 -0.023370 ----------------------------------------------------------------------------------- total drift: 0.002620 0.000175 0.006540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6461388749 eV energy without entropy= -504.6407424140 energy(sigma->0) = -504.64344064 d Force = 0.2749855E-02[ 0.202E-02, 0.348E-02] d Energy = 0.2742634E-02 0.722E-05 d Force = 0.6375921E+01[ 0.639E+01, 0.636E+01] d Ewald = 0.6375910E+01 0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002743 1 .order -0.002750 -0.003482 -0.002018 (g-gl).g = 0.933E-02 g.g = 0.188E-01 gl.gl = 0.190E-01 g(Force) = 0.188E-01 g(Stress)= 0.000E+00 ortho = 0.329E-03 gamma = 0.49232 trial = 0.18411 opt step = 0.43781 (harmonic = 0.43781) maximal distance =0.00713631 next E = -504.647536 (d E = -0.00414) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3537089E-02 (-0.2079772E+00) number of electron 320.0000014 magnetization augmentation part 24.2865560 magnetization free energy = -0.499351707414E+03 energy without entropy= -0.499347029881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3895793E-02 (-0.4285431E-02) number of electron 320.0000014 magnetization augmentation part 24.2851016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.499355603207E+03 energy without entropy= -0.499350304815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2417407E-03 (-0.7372666E-04) number of electron 320.0000014 magnetization augmentation part 24.2872439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 0.9946 1.8898 free energy = -0.499355361466E+03 energy without entropy= -0.499350802355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1891535E-04 (-0.6651720E-04) number of electron 320.0000014 magnetization augmentation part 24.2834853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 2.1155 0.9792 0.5198 free energy = -0.499355342551E+03 energy without entropy= -0.499349256065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3721021E-04 (-0.1712289E-04) number of electron 320.0000014 magnetization augmentation part 24.2869976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 2.2446 0.9890 0.9890 0.4624 free energy = -0.499355305341E+03 energy without entropy= -0.499350588951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4370835E-05 (-0.4124054E-05) number of electron 320.0000014 magnetization augmentation part 24.2869976 magnetization free energy = -0.499355300970E+03 energy without entropy= -0.499350320606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5739 2 -41.5739 3 -44.6458 4 -44.6458 5 -99.9863 6 -95.9446 7 -99.9863 8 -95.9446 9 -79.7886 10 -75.6050 11 -79.7886 12 -75.6050 13 -80.0122 14 -75.2105 15 -80.0122 16 -75.2105 17 -79.3243 18 -76.0984 19 -79.3243 20 -76.0984 21 -79.6507 22 -75.8822 23 -79.6507 24 -75.8822 25 -78.4496 26 -77.0256 27 -78.4496 28 -77.0256 29 -78.4936 30 -76.5806 31 -78.4936 32 -76.5806 33 -77.5264 34 -77.2489 35 -77.5264 36 -77.2489 37 -80.7067 38 -80.7064 39 -80.7067 40 -80.7064 41 -80.6233 42 -80.7993 43 -80.6233 44 -80.7993 45 -81.7449 46 -79.9202 47 -81.7449 48 -79.9202 49 -42.3844 50 -39.4280 51 -42.3844 52 -39.4280 53 -42.2150 54 -40.3110 55 -42.2150 56 -40.3110 57 -42.3500 58 -39.8054 59 -42.3500 60 -39.8054 61 -42.0188 62 -39.7130 63 -42.0188 64 -39.7130 65 -41.3046 66 -39.5623 67 -41.3046 68 -39.5623 69 -40.0593 70 -40.9828 71 -40.0593 72 -40.9828 73 -43.5649 74 -44.2082 75 -43.5649 76 -44.2082 77 -43.9884 78 -43.9619 79 -43.9884 80 -43.9619 81 -43.7567 82 -44.8124 83 -43.7567 84 -44.8124 85 -43.4422 86 -43.9264 87 -43.4422 88 -43.9264 89 -45.6305 90 -43.2790 91 -45.6305 92 -43.2790 93 -45.5297 94 -43.2023 95 -45.5297 96 -43.2023 E-fermi : -1.7618 XC(G=0): -4.2912 alpha+bet : -3.1374 Fermi energy: -1.7617520883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4351 2.00000 2 -28.4173 2.00000 3 -26.4492 2.00000 4 -26.4409 2.00000 5 -25.6968 2.00000 6 -25.6245 2.00000 7 -25.5083 2.00000 8 -25.4562 2.00000 9 -25.3667 2.00000 10 -25.1694 2.00000 11 -25.0477 2.00000 12 -25.0320 2.00000 13 -24.5950 2.00000 14 -24.5932 2.00000 15 -24.3518 2.00000 16 -24.3300 2.00000 17 -24.2890 2.00000 18 -24.2761 2.00000 19 -24.2500 2.00000 20 -24.2388 2.00000 21 -24.0564 2.00000 22 -23.9445 2.00000 23 -23.2777 2.00000 24 -23.2526 2.00000 25 -23.1637 2.00000 26 -23.1617 2.00000 27 -22.1600 2.00000 28 -22.1595 2.00000 29 -21.7570 2.00000 30 -21.7503 2.00000 31 -21.5497 2.00000 32 -21.4657 2.00000 33 -21.2437 2.00000 34 -21.1451 2.00000 35 -20.2856 2.00000 36 -20.2247 2.00000 37 -20.2103 2.00000 38 -20.1773 2.00000 39 -20.0225 2.00000 40 -19.9582 2.00000 41 -14.7542 2.00000 42 -14.3422 2.00000 43 -14.3019 2.00000 44 -14.2973 2.00000 45 -13.7869 2.00000 46 -13.6551 2.00000 47 -13.3455 2.00000 48 -13.2380 2.00000 49 -13.0740 2.00000 50 -12.9528 2.00000 51 -12.8992 2.00000 52 -12.7664 2.00000 53 -12.7034 2.00000 54 -12.6033 2.00000 55 -12.0158 2.00000 56 -11.8145 2.00000 57 -11.6432 2.00000 58 -11.5318 2.00000 59 -11.5213 2.00000 60 -11.3698 2.00000 61 -11.3108 2.00000 62 -11.1271 2.00000 63 -10.9984 2.00000 64 -10.9300 2.00000 65 -10.7989 2.00000 66 -10.7835 2.00000 67 -10.6764 2.00000 68 -10.6027 2.00000 69 -10.4898 2.00000 70 -10.4763 2.00000 71 -10.3542 2.00000 72 -10.1768 2.00000 73 -10.0770 2.00000 74 -10.0099 2.00000 75 -10.0005 2.00000 76 -9.9662 2.00000 77 -9.9083 2.00000 78 -9.7414 2.00000 79 -9.7284 2.00000 80 -9.7182 2.00000 81 -9.6671 2.00000 82 -9.5632 2.00000 83 -9.5293 2.00000 84 -9.4020 2.00000 85 -9.1256 2.00000 86 -8.8204 2.00000 87 -8.6680 2.00000 88 -8.6313 2.00000 89 -8.5338 2.00000 90 -8.4299 2.00000 91 -8.4187 2.00000 92 -8.3688 2.00000 93 -8.3600 2.00000 94 -8.2951 2.00000 95 -8.1351 2.00000 96 -8.1210 2.00000 97 -8.0754 2.00000 98 -8.0239 2.00000 99 -7.9603 2.00000 100 -7.9080 2.00000 101 -7.8931 2.00000 102 -7.8478 2.00000 103 -7.8121 2.00000 104 -7.7722 2.00000 105 -7.7689 2.00000 106 -7.7475 2.00000 107 -7.7097 2.00000 108 -7.6542 2.00000 109 -7.6441 2.00000 110 -7.5836 2.00000 111 -7.5550 2.00000 112 -7.4500 2.00000 113 -7.4211 2.00000 114 -7.2510 2.00000 115 -7.0577 2.00000 116 -6.8994 2.00000 117 -6.8152 2.00000 118 -6.7385 2.00000 119 -6.7083 2.00000 120 -6.7018 2.00000 121 -6.6655 2.00000 122 -6.6599 2.00000 123 -6.4611 2.00000 124 -6.4171 2.00000 125 -6.2420 2.00000 126 -6.2142 2.00000 127 -6.1087 2.00000 128 -6.0961 2.00000 129 -6.0589 2.00000 130 -5.9785 2.00000 131 -5.9637 2.00000 132 -5.9055 2.00000 133 -5.3463 2.00000 134 -5.3142 2.00000 135 -5.2848 2.00000 136 -5.2018 2.00000 137 -5.0124 2.00000 138 -4.9592 2.00000 139 -4.8071 2.00000 140 -4.6912 2.00000 141 -4.4713 2.00000 142 -4.4259 2.00000 143 -4.3526 2.00000 144 -4.2359 2.00000 145 -4.1985 2.00000 146 -4.0913 2.00000 147 -3.8608 2.00000 148 -3.8432 2.00000 149 -3.7298 2.00000 150 -3.7144 2.00000 151 -3.6198 2.00000 152 -3.5917 2.00000 153 -3.4796 2.00000 154 -3.3751 2.00000 155 -2.3975 2.00000 156 -2.3365 2.00000 157 -2.1535 2.00000 158 -2.0551 2.00000 159 -1.8591 1.99410 160 -1.8303 1.94735 161 -1.7155 0.19071 162 -0.5197 0.00000 163 -0.0613 0.00000 164 0.1316 0.00000 165 0.6934 0.00000 166 1.0641 0.00000 167 1.4660 0.00000 168 1.6745 0.00000 169 1.8176 0.00000 170 1.8977 0.00000 171 1.9803 0.00000 172 2.1529 0.00000 173 2.4355 0.00000 174 2.4774 0.00000 175 2.6980 0.00000 176 2.7065 0.00000 177 2.8174 0.00000 178 2.8932 0.00000 179 2.9033 0.00000 180 3.0102 0.00000 181 3.0143 0.00000 182 3.1132 0.00000 183 3.1768 0.00000 184 3.2012 0.00000 185 3.2767 0.00000 186 3.4590 0.00000 187 3.5040 0.00000 188 3.6530 0.00000 189 3.6944 0.00000 190 3.7685 0.00000 191 3.8514 0.00000 192 3.9507 0.00000 193 3.9970 0.00000 194 4.1480 0.00000 195 4.1621 0.00000 196 4.2168 0.00000 197 4.3142 0.00000 198 4.3375 0.00000 199 4.4661 0.00000 200 4.5035 0.00000 201 4.6826 0.00000 202 4.7247 0.00000 203 4.9085 0.00000 204 4.9488 0.00000 205 5.0640 0.00000 206 5.1492 0.00000 207 5.1869 0.00000 208 5.2368 0.00000 209 5.2473 0.00000 210 5.3261 0.00000 211 5.3654 0.00000 212 5.4330 0.00000 213 5.5055 0.00000 214 5.5743 0.00000 215 5.6434 0.00000 216 5.6585 0.00000 217 5.7189 0.00000 218 5.7599 0.00000 219 5.7680 0.00000 220 5.8766 0.00000 221 5.9260 0.00000 222 5.9377 0.00000 223 5.9764 0.00000 224 6.0379 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4284 2.00000 2 -28.4194 2.00000 3 -26.4469 2.00000 4 -26.4427 2.00000 5 -25.6813 2.00000 6 -25.6455 2.00000 7 -25.4986 2.00000 8 -25.4719 2.00000 9 -25.3195 2.00000 10 -25.2191 2.00000 11 -25.0551 2.00000 12 -25.0471 2.00000 13 -24.6519 2.00000 14 -24.6401 2.00000 15 -24.3458 2.00000 16 -24.3394 2.00000 17 -24.3347 2.00000 18 -24.3276 2.00000 19 -24.1424 2.00000 20 -24.1152 2.00000 21 -24.0227 2.00000 22 -23.9481 2.00000 23 -23.2746 2.00000 24 -23.2622 2.00000 25 -23.1611 2.00000 26 -23.1605 2.00000 27 -22.1572 2.00000 28 -22.1572 2.00000 29 -21.7832 2.00000 30 -21.7823 2.00000 31 -21.5062 2.00000 32 -21.4631 2.00000 33 -21.2118 2.00000 34 -21.1659 2.00000 35 -20.2686 2.00000 36 -20.2326 2.00000 37 -20.2117 2.00000 38 -20.2011 2.00000 39 -20.0010 2.00000 40 -19.9686 2.00000 41 -14.7403 2.00000 42 -14.5599 2.00000 43 -14.3111 2.00000 44 -14.3020 2.00000 45 -13.7854 2.00000 46 -13.7041 2.00000 47 -13.2911 2.00000 48 -13.2386 2.00000 49 -13.0707 2.00000 50 -13.0230 2.00000 51 -12.9654 2.00000 52 -12.8807 2.00000 53 -12.6486 2.00000 54 -12.4848 2.00000 55 -11.9383 2.00000 56 -11.8807 2.00000 57 -11.5385 2.00000 58 -11.4865 2.00000 59 -11.3636 2.00000 60 -11.2730 2.00000 61 -11.2218 2.00000 62 -11.1234 2.00000 63 -10.9584 2.00000 64 -10.9282 2.00000 65 -10.7770 2.00000 66 -10.6931 2.00000 67 -10.6903 2.00000 68 -10.6864 2.00000 69 -10.5396 2.00000 70 -10.5239 2.00000 71 -10.2590 2.00000 72 -10.1490 2.00000 73 -10.1129 2.00000 74 -10.0095 2.00000 75 -9.9621 2.00000 76 -9.9309 2.00000 77 -9.9172 2.00000 78 -9.8983 2.00000 79 -9.7262 2.00000 80 -9.6995 2.00000 81 -9.6589 2.00000 82 -9.5676 2.00000 83 -9.4749 2.00000 84 -9.3732 2.00000 85 -9.0748 2.00000 86 -8.8254 2.00000 87 -8.7666 2.00000 88 -8.6493 2.00000 89 -8.5328 2.00000 90 -8.4511 2.00000 91 -8.4291 2.00000 92 -8.4200 2.00000 93 -8.2814 2.00000 94 -8.2558 2.00000 95 -8.0985 2.00000 96 -8.0819 2.00000 97 -8.0606 2.00000 98 -8.0449 2.00000 99 -8.0278 2.00000 100 -8.0148 2.00000 101 -7.9470 2.00000 102 -7.9444 2.00000 103 -7.8563 2.00000 104 -7.8160 2.00000 105 -7.7384 2.00000 106 -7.7004 2.00000 107 -7.6523 2.00000 108 -7.6508 2.00000 109 -7.5907 2.00000 110 -7.5685 2.00000 111 -7.5429 2.00000 112 -7.4751 2.00000 113 -7.4089 2.00000 114 -7.3865 2.00000 115 -6.9931 2.00000 116 -6.9628 2.00000 117 -6.7986 2.00000 118 -6.7635 2.00000 119 -6.7242 2.00000 120 -6.7209 2.00000 121 -6.6406 2.00000 122 -6.6051 2.00000 123 -6.3565 2.00000 124 -6.3541 2.00000 125 -6.2487 2.00000 126 -6.2471 2.00000 127 -6.2099 2.00000 128 -6.1002 2.00000 129 -6.0658 2.00000 130 -6.0527 2.00000 131 -6.0121 2.00000 132 -5.9951 2.00000 133 -5.3699 2.00000 134 -5.3308 2.00000 135 -5.2791 2.00000 136 -5.2097 2.00000 137 -4.9902 2.00000 138 -4.9572 2.00000 139 -4.7968 2.00000 140 -4.7408 2.00000 141 -4.4555 2.00000 142 -4.4464 2.00000 143 -4.2952 2.00000 144 -4.2500 2.00000 145 -4.2012 2.00000 146 -4.1631 2.00000 147 -3.8713 2.00000 148 -3.8633 2.00000 149 -3.7016 2.00000 150 -3.6959 2.00000 151 -3.6236 2.00000 152 -3.6178 2.00000 153 -3.4414 2.00000 154 -3.3898 2.00000 155 -2.3709 2.00000 156 -2.3419 2.00000 157 -2.1253 2.00000 158 -2.0767 2.00000 159 -1.8588 1.99397 160 -1.8449 1.98127 161 -1.3644 0.00000 162 -0.6251 0.00000 163 0.1288 0.00000 164 0.2335 0.00000 165 0.5307 0.00000 166 0.9722 0.00000 167 1.2927 0.00000 168 1.5208 0.00000 169 1.6655 0.00000 170 1.8202 0.00000 171 2.1176 0.00000 172 2.2918 0.00000 173 2.4015 0.00000 174 2.4614 0.00000 175 2.6020 0.00000 176 2.6964 0.00000 177 2.7523 0.00000 178 2.8721 0.00000 179 3.0536 0.00000 180 3.1052 0.00000 181 3.1773 0.00000 182 3.1918 0.00000 183 3.3042 0.00000 184 3.3233 0.00000 185 3.3287 0.00000 186 3.4222 0.00000 187 3.4258 0.00000 188 3.6397 0.00000 189 3.7323 0.00000 190 3.7848 0.00000 191 3.8554 0.00000 192 4.0114 0.00000 193 4.0510 0.00000 194 4.1281 0.00000 195 4.1323 0.00000 196 4.3719 0.00000 197 4.4384 0.00000 198 4.5107 0.00000 199 4.5407 0.00000 200 4.6597 0.00000 201 4.7268 0.00000 202 4.7272 0.00000 203 4.8241 0.00000 204 4.8877 0.00000 205 4.9003 0.00000 206 4.9945 0.00000 207 5.0653 0.00000 208 5.1496 0.00000 209 5.1802 0.00000 210 5.3498 0.00000 211 5.3856 0.00000 212 5.4434 0.00000 213 5.4650 0.00000 214 5.5214 0.00000 215 5.5887 0.00000 216 5.5940 0.00000 217 5.6549 0.00000 218 5.7842 0.00000 219 5.7945 0.00000 220 5.8620 0.00000 221 5.9239 0.00000 222 5.9471 0.00000 223 5.9870 0.00000 224 6.0117 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4262 2.00000 2 -28.4262 2.00000 3 -26.4450 2.00000 4 -26.4450 2.00000 5 -25.6544 2.00000 6 -25.6544 2.00000 7 -25.5237 2.00000 8 -25.5237 2.00000 9 -25.2047 2.00000 10 -25.2047 2.00000 11 -25.0720 2.00000 12 -25.0720 2.00000 13 -24.5938 2.00000 14 -24.5938 2.00000 15 -24.3410 2.00000 16 -24.3410 2.00000 17 -24.2820 2.00000 18 -24.2820 2.00000 19 -24.2462 2.00000 20 -24.2462 2.00000 21 -23.9950 2.00000 22 -23.9950 2.00000 23 -23.2656 2.00000 24 -23.2656 2.00000 25 -23.1629 2.00000 26 -23.1629 2.00000 27 -22.1598 2.00000 28 -22.1598 2.00000 29 -21.7549 2.00000 30 -21.7549 2.00000 31 -21.5056 2.00000 32 -21.5056 2.00000 33 -21.1983 2.00000 34 -21.1983 2.00000 35 -20.2513 2.00000 36 -20.2513 2.00000 37 -20.1928 2.00000 38 -20.1928 2.00000 39 -19.9918 2.00000 40 -19.9918 2.00000 41 -14.5989 2.00000 42 -14.5989 2.00000 43 -14.3074 2.00000 44 -14.3074 2.00000 45 -13.5352 2.00000 46 -13.5352 2.00000 47 -13.3919 2.00000 48 -13.3919 2.00000 49 -13.0146 2.00000 50 -13.0146 2.00000 51 -12.8523 2.00000 52 -12.8523 2.00000 53 -12.7258 2.00000 54 -12.7258 2.00000 55 -11.8288 2.00000 56 -11.8288 2.00000 57 -11.5792 2.00000 58 -11.5792 2.00000 59 -11.4143 2.00000 60 -11.4143 2.00000 61 -11.2870 2.00000 62 -11.2870 2.00000 63 -10.9179 2.00000 64 -10.9179 2.00000 65 -10.7530 2.00000 66 -10.7530 2.00000 67 -10.6787 2.00000 68 -10.6787 2.00000 69 -10.6265 2.00000 70 -10.6265 2.00000 71 -10.2256 2.00000 72 -10.2256 2.00000 73 -10.0110 2.00000 74 -10.0110 2.00000 75 -9.9456 2.00000 76 -9.9456 2.00000 77 -9.7848 2.00000 78 -9.7848 2.00000 79 -9.7232 2.00000 80 -9.7232 2.00000 81 -9.6585 2.00000 82 -9.6585 2.00000 83 -9.4866 2.00000 84 -9.4866 2.00000 85 -8.9377 2.00000 86 -8.9377 2.00000 87 -8.6427 2.00000 88 -8.6427 2.00000 89 -8.4970 2.00000 90 -8.4970 2.00000 91 -8.3901 2.00000 92 -8.3901 2.00000 93 -8.3584 2.00000 94 -8.3584 2.00000 95 -8.1108 2.00000 96 -8.1108 2.00000 97 -8.0401 2.00000 98 -8.0401 2.00000 99 -7.9708 2.00000 100 -7.9708 2.00000 101 -7.8992 2.00000 102 -7.8992 2.00000 103 -7.7793 2.00000 104 -7.7793 2.00000 105 -7.7207 2.00000 106 -7.7207 2.00000 107 -7.6550 2.00000 108 -7.6550 2.00000 109 -7.5735 2.00000 110 -7.5735 2.00000 111 -7.4794 2.00000 112 -7.4794 2.00000 113 -7.3870 2.00000 114 -7.3870 2.00000 115 -7.0431 2.00000 116 -7.0431 2.00000 117 -6.8157 2.00000 118 -6.8157 2.00000 119 -6.7535 2.00000 120 -6.7535 2.00000 121 -6.6006 2.00000 122 -6.6006 2.00000 123 -6.3957 2.00000 124 -6.3957 2.00000 125 -6.1824 2.00000 126 -6.1824 2.00000 127 -6.1036 2.00000 128 -6.1036 2.00000 129 -6.0608 2.00000 130 -6.0608 2.00000 131 -5.9377 2.00000 132 -5.9377 2.00000 133 -5.2969 2.00000 134 -5.2969 2.00000 135 -5.2510 2.00000 136 -5.2510 2.00000 137 -4.9935 2.00000 138 -4.9935 2.00000 139 -4.7429 2.00000 140 -4.7429 2.00000 141 -4.4361 2.00000 142 -4.4361 2.00000 143 -4.2754 2.00000 144 -4.2754 2.00000 145 -4.1919 2.00000 146 -4.1919 2.00000 147 -3.8621 2.00000 148 -3.8621 2.00000 149 -3.6910 2.00000 150 -3.6910 2.00000 151 -3.6410 2.00000 152 -3.6410 2.00000 153 -3.4180 2.00000 154 -3.4180 2.00000 155 -2.3599 2.00000 156 -2.3599 2.00000 157 -2.1038 2.00000 158 -2.1038 2.00000 159 -1.8494 1.98687 160 -1.8494 1.98687 161 -1.3069 0.00000 162 -1.3069 0.00000 163 0.3087 0.00000 164 0.3087 0.00000 165 1.1156 0.00000 166 1.1156 0.00000 167 1.2716 0.00000 168 1.2716 0.00000 169 1.7270 0.00000 170 1.7270 0.00000 171 2.0341 0.00000 172 2.0341 0.00000 173 2.4446 0.00000 174 2.4446 0.00000 175 2.6595 0.00000 176 2.6595 0.00000 177 2.9070 0.00000 178 2.9070 0.00000 179 3.0452 0.00000 180 3.0452 0.00000 181 3.1276 0.00000 182 3.1276 0.00000 183 3.2671 0.00000 184 3.2671 0.00000 185 3.3143 0.00000 186 3.3143 0.00000 187 3.5625 0.00000 188 3.5625 0.00000 189 3.6915 0.00000 190 3.6915 0.00000 191 3.9396 0.00000 192 3.9396 0.00000 193 4.2189 0.00000 194 4.2189 0.00000 195 4.3103 0.00000 196 4.3103 0.00000 197 4.4522 0.00000 198 4.4522 0.00000 199 4.5494 0.00000 200 4.5494 0.00000 201 4.7125 0.00000 202 4.7125 0.00000 203 4.8474 0.00000 204 4.8474 0.00000 205 4.9376 0.00000 206 4.9376 0.00000 207 5.0612 0.00000 208 5.0612 0.00000 209 5.1145 0.00000 210 5.1145 0.00000 211 5.3557 0.00000 212 5.3557 0.00000 213 5.4530 0.00000 214 5.4530 0.00000 215 5.5703 0.00000 216 5.5703 0.00000 217 5.6844 0.00000 218 5.6844 0.00000 219 5.7237 0.00000 220 5.7237 0.00000 221 5.8293 0.00000 222 5.8293 0.00000 223 5.9014 0.00000 224 5.9014 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4245 2.00000 2 -28.4232 2.00000 3 -26.4448 2.00000 4 -26.4447 2.00000 5 -25.6558 2.00000 6 -25.6390 2.00000 7 -25.5402 2.00000 8 -25.5311 2.00000 9 -25.2044 2.00000 10 -25.1869 2.00000 11 -25.1166 2.00000 12 -25.0567 2.00000 13 -24.6561 2.00000 14 -24.6518 2.00000 15 -24.3407 2.00000 16 -24.3402 2.00000 17 -24.3351 2.00000 18 -24.3290 2.00000 19 -24.1442 2.00000 20 -24.1112 2.00000 21 -24.0094 2.00000 22 -23.9575 2.00000 23 -23.2735 2.00000 24 -23.2628 2.00000 25 -23.1621 2.00000 26 -23.1604 2.00000 27 -22.1584 2.00000 28 -22.1560 2.00000 29 -21.7899 2.00000 30 -21.7813 2.00000 31 -21.4944 2.00000 32 -21.4608 2.00000 33 -21.2182 2.00000 34 -21.1679 2.00000 35 -20.2694 2.00000 36 -20.2361 2.00000 37 -20.2078 2.00000 38 -20.2010 2.00000 39 -20.0047 2.00000 40 -19.9644 2.00000 41 -14.6706 2.00000 42 -14.6685 2.00000 43 -14.3146 2.00000 44 -14.3004 2.00000 45 -13.6599 2.00000 46 -13.6046 2.00000 47 -13.3686 2.00000 48 -13.3439 2.00000 49 -13.0738 2.00000 50 -13.0640 2.00000 51 -12.9479 2.00000 52 -12.9139 2.00000 53 -12.6657 2.00000 54 -12.5105 2.00000 55 -11.8116 2.00000 56 -11.6881 2.00000 57 -11.6195 2.00000 58 -11.5904 2.00000 59 -11.3868 2.00000 60 -11.2963 2.00000 61 -11.2361 2.00000 62 -11.0775 2.00000 63 -10.9610 2.00000 64 -10.9041 2.00000 65 -10.7896 2.00000 66 -10.7317 2.00000 67 -10.7316 2.00000 68 -10.6783 2.00000 69 -10.5805 2.00000 70 -10.5100 2.00000 71 -10.1884 2.00000 72 -10.1436 2.00000 73 -10.0613 2.00000 74 -10.0353 2.00000 75 -9.9814 2.00000 76 -9.9174 2.00000 77 -9.9089 2.00000 78 -9.8720 2.00000 79 -9.7098 2.00000 80 -9.6795 2.00000 81 -9.6407 2.00000 82 -9.6234 2.00000 83 -9.4452 2.00000 84 -9.4440 2.00000 85 -9.0084 2.00000 86 -8.9770 2.00000 87 -8.7400 2.00000 88 -8.6548 2.00000 89 -8.5344 2.00000 90 -8.5131 2.00000 91 -8.4573 2.00000 92 -8.3960 2.00000 93 -8.2619 2.00000 94 -8.2398 2.00000 95 -8.1373 2.00000 96 -8.0803 2.00000 97 -8.0577 2.00000 98 -8.0543 2.00000 99 -8.0215 2.00000 100 -7.9954 2.00000 101 -7.9213 2.00000 102 -7.9149 2.00000 103 -7.8136 2.00000 104 -7.7792 2.00000 105 -7.7578 2.00000 106 -7.7155 2.00000 107 -7.6595 2.00000 108 -7.5949 2.00000 109 -7.5850 2.00000 110 -7.5502 2.00000 111 -7.4933 2.00000 112 -7.4669 2.00000 113 -7.4034 2.00000 114 -7.3533 2.00000 115 -7.1136 2.00000 116 -6.9884 2.00000 117 -6.9058 2.00000 118 -6.7830 2.00000 119 -6.7458 2.00000 120 -6.6857 2.00000 121 -6.6051 2.00000 122 -6.5811 2.00000 123 -6.4060 2.00000 124 -6.2867 2.00000 125 -6.2422 2.00000 126 -6.2385 2.00000 127 -6.1999 2.00000 128 -6.1458 2.00000 129 -6.0647 2.00000 130 -6.0520 2.00000 131 -6.0105 2.00000 132 -5.9902 2.00000 133 -5.3957 2.00000 134 -5.3042 2.00000 135 -5.2691 2.00000 136 -5.1795 2.00000 137 -4.9814 2.00000 138 -4.9533 2.00000 139 -4.7981 2.00000 140 -4.7782 2.00000 141 -4.4872 2.00000 142 -4.3857 2.00000 143 -4.3221 2.00000 144 -4.2602 2.00000 145 -4.1902 2.00000 146 -4.1554 2.00000 147 -3.8732 2.00000 148 -3.8569 2.00000 149 -3.7381 2.00000 150 -3.6632 2.00000 151 -3.6406 2.00000 152 -3.6300 2.00000 153 -3.4206 2.00000 154 -3.3904 2.00000 155 -2.3855 2.00000 156 -2.3363 2.00000 157 -2.1318 2.00000 158 -2.0653 2.00000 159 -1.8551 1.99169 160 -1.8441 1.98011 161 -1.0784 0.00000 162 -0.9721 0.00000 163 -0.0004 0.00000 164 0.0861 0.00000 165 0.7955 0.00000 166 0.9939 0.00000 167 1.4751 0.00000 168 1.5509 0.00000 169 1.8759 0.00000 170 1.8907 0.00000 171 2.0422 0.00000 172 2.0900 0.00000 173 2.5024 0.00000 174 2.5152 0.00000 175 2.5962 0.00000 176 2.7235 0.00000 177 2.8010 0.00000 178 2.8019 0.00000 179 2.9815 0.00000 180 3.0349 0.00000 181 3.1471 0.00000 182 3.1688 0.00000 183 3.2121 0.00000 184 3.2804 0.00000 185 3.3242 0.00000 186 3.3423 0.00000 187 3.6049 0.00000 188 3.6255 0.00000 189 3.6708 0.00000 190 3.6863 0.00000 191 3.8086 0.00000 192 3.8114 0.00000 193 4.0958 0.00000 194 4.1540 0.00000 195 4.2939 0.00000 196 4.3005 0.00000 197 4.3999 0.00000 198 4.4504 0.00000 199 4.5746 0.00000 200 4.6456 0.00000 201 4.7081 0.00000 202 4.8295 0.00000 203 4.8397 0.00000 204 4.9356 0.00000 205 4.9456 0.00000 206 4.9757 0.00000 207 5.0259 0.00000 208 5.1787 0.00000 209 5.2209 0.00000 210 5.3169 0.00000 211 5.3974 0.00000 212 5.4094 0.00000 213 5.4607 0.00000 214 5.5123 0.00000 215 5.5960 0.00000 216 5.6290 0.00000 217 5.6879 0.00000 218 5.6897 0.00000 219 5.7537 0.00000 220 5.8067 0.00000 221 5.8470 0.00000 222 5.8768 0.00000 223 5.9785 0.00000 224 6.0048 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.962 -0.004 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.006 -0.001 0.001 6.913 -0.001 0.002 10.346 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.349 0.002 -0.001 14.570 0.003 -0.003 -0.013 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.020 -0.002 0.005 -0.004 0.008 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.003 0.016 -0.006 0.020 -0.002 0.004 -0.010 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.008 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.003 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.016 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.014 0.003 -0.007 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.008 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289218 Edisp (eV): -5.29226 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78837.89630 79113.86911-85674.40748 -355.20942 436.33373 213.63639 Hartree 83603.16699 83901.73460-77958.37290 -154.44014 209.71692 145.88355 E(xc) -1470.24379 -1470.11541 -1473.49525 -0.92462 1.18118 0.44307 Local ************************159269.98546 465.05104 -596.86995 -352.10446 n-local -843.48479 -836.14866 -855.11630 -3.13505 1.42619 0.81015 augment 206.28237 209.78948 219.84463 2.83786 -3.24933 -0.36256 Kinetic 6056.12039 6092.27696 6261.86748 45.37870 -48.12904 -8.47192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71746 -6.65023 -5.82349 0.03866 0.04965 -0.00407 ------------------------------------------------------------------------------------- Total 2.83184 -1.77761 -2.77921 -0.40297 0.45937 -0.16985 in kB 2.44445 -1.53444 -2.39902 -0.34785 0.39653 -0.14661 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.389E+01 0.109E+01 0.146E+03 -.320E+01 -.709E+00 -.148E+03 -.736E+00 -.372E+00 0.149E+01 0.341E-03 0.241E-03 0.648E-03 0.389E+01 0.109E+01 0.146E+03 -.320E+01 -.709E+00 -.148E+03 -.736E+00 -.372E+00 0.149E+01 0.341E-03 0.241E-03 0.648E-03 0.294E+00 -.117E+01 -.276E+03 -.598E+00 0.623E+00 0.275E+03 0.306E+00 0.538E+00 0.113E+01 0.705E-04 0.119E-03 -.290E-02 0.294E+00 -.117E+01 -.276E+03 -.598E+00 0.623E+00 0.275E+03 0.306E+00 0.538E+00 0.113E+01 0.705E-04 0.119E-03 -.290E-02 -.801E+01 -.824E+01 -.291E+03 0.648E+01 0.979E+01 0.285E+03 0.144E+01 -.158E+01 0.564E+01 0.698E-03 0.358E-03 -.544E-02 0.477E+01 0.172E+01 0.993E+03 -.633E+01 -.457E+01 -.999E+03 0.155E+01 0.279E+01 0.615E+01 0.789E-03 0.398E-02 0.457E-03 -.801E+01 -.824E+01 -.291E+03 0.648E+01 0.979E+01 0.285E+03 0.144E+01 -.158E+01 0.564E+01 0.698E-03 0.358E-03 -.544E-02 0.477E+01 0.172E+01 0.993E+03 -.633E+01 -.457E+01 -.999E+03 0.155E+01 0.279E+01 0.615E+01 0.789E-03 0.398E-02 0.457E-03 -.185E+03 0.106E+03 -.181E+03 0.220E+03 -.127E+03 0.171E+03 -.351E+02 0.212E+02 0.102E+02 0.576E-03 0.161E-02 -.390E-02 0.213E+03 -.149E+03 0.112E+04 -.247E+03 0.176E+03 -.114E+04 0.336E+02 -.266E+02 0.174E+02 0.186E-02 -.680E-02 -.205E-03 -.185E+03 0.106E+03 -.181E+03 0.220E+03 -.127E+03 0.171E+03 -.351E+02 0.212E+02 0.102E+02 0.576E-03 0.161E-02 -.390E-02 0.213E+03 -.149E+03 0.112E+04 -.247E+03 0.176E+03 -.114E+04 0.336E+02 -.266E+02 0.174E+02 0.186E-02 -.680E-02 -.205E-03 -.293E+02 -.937E+02 -.846E+03 0.329E+02 0.105E+03 0.878E+03 -.360E+01 -.117E+02 -.313E+02 0.259E-02 0.403E-03 -.298E-02 -.118E+02 0.232E+03 0.126E+04 0.142E+02 -.274E+03 -.129E+04 -.234E+01 0.418E+02 0.335E+02 0.963E-03 0.336E-03 0.566E-02 -.293E+02 -.937E+02 -.846E+03 0.329E+02 0.105E+03 0.878E+03 -.360E+01 -.117E+02 -.313E+02 0.259E-02 0.403E-03 -.298E-02 -.118E+02 0.232E+03 0.126E+04 0.142E+02 -.274E+03 -.129E+04 -.234E+01 0.418E+02 0.335E+02 0.963E-03 0.336E-03 0.566E-02 0.111E+02 -.193E+03 0.545E+02 -.140E+02 0.232E+03 -.871E+02 0.289E+01 -.390E+02 0.326E+02 0.544E-03 0.280E-02 0.314E-02 0.605E+02 0.992E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.533E+01 0.132E+02 -.295E+02 0.591E-03 0.135E-02 0.696E-03 0.111E+02 -.193E+03 0.545E+02 -.140E+02 0.232E+03 -.871E+02 0.289E+01 -.390E+02 0.326E+02 0.544E-03 0.280E-02 0.314E-02 0.605E+02 0.992E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.533E+01 0.132E+02 -.295E+02 0.591E-03 0.135E-02 0.696E-03 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.174E+03 0.250E+03 0.335E+02 0.274E+02 0.601E+01 0.205E-03 0.217E-03 -.219E-02 -.234E+03 -.102E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.342E+02 -.194E+02 0.771E+01 -.546E-02 -.256E-02 0.523E-03 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.174E+03 0.250E+03 0.335E+02 0.274E+02 0.601E+01 0.205E-03 0.217E-03 -.219E-02 -.234E+03 -.102E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.342E+02 -.194E+02 0.771E+01 -.546E-02 -.256E-02 0.523E-03 -.104E+02 -.211E+02 0.212E+03 -.113E+01 0.202E+02 -.249E+03 0.115E+02 0.924E+00 0.376E+02 -.493E-02 -.290E-02 0.461E-02 0.163E+02 0.359E+02 0.591E+03 -.813E+01 -.473E+02 -.565E+03 -.817E+01 0.113E+02 -.264E+02 0.136E-02 -.437E-02 -.392E-02 -.104E+02 -.211E+02 0.212E+03 -.113E+01 0.202E+02 -.249E+03 0.115E+02 0.924E+00 0.376E+02 -.493E-02 -.290E-02 0.461E-02 0.163E+02 0.359E+02 0.591E+03 -.813E+01 -.473E+02 -.565E+03 -.817E+01 0.113E+02 -.264E+02 0.136E-02 -.437E-02 -.392E-02 -.384E+02 0.337E+02 0.797E+02 0.758E+02 -.404E+02 -.606E+02 -.373E+02 0.662E+01 -.191E+02 -.651E-02 0.116E-01 -.901E-03 0.491E+02 -.572E+02 0.753E+03 -.732E+02 0.658E+02 -.743E+03 0.241E+02 -.857E+01 -.995E+01 -.596E-02 -.103E-01 0.241E-02 -.384E+02 0.337E+02 0.797E+02 0.758E+02 -.404E+02 -.606E+02 -.373E+02 0.662E+01 -.191E+02 -.651E-02 0.116E-01 -.901E-03 0.491E+02 -.572E+02 0.753E+03 -.732E+02 0.658E+02 -.743E+03 0.241E+02 -.857E+01 -.995E+01 -.596E-02 -.103E-01 0.241E-02 0.552E+02 -.296E+02 0.174E+03 -.761E+02 0.410E+02 -.144E+03 0.209E+02 -.114E+02 -.301E+02 0.373E-02 -.300E-02 0.408E-02 -.589E+02 -.806E+01 0.513E+03 0.445E+02 -.599E+01 -.488E+03 0.144E+02 0.140E+02 -.254E+02 0.156E-02 0.300E-03 -.264E-02 0.552E+02 -.296E+02 0.174E+03 -.761E+02 0.410E+02 -.144E+03 0.209E+02 -.114E+02 -.301E+02 0.373E-02 -.300E-02 0.408E-02 -.589E+02 -.806E+01 0.513E+03 0.445E+02 -.599E+01 -.488E+03 0.144E+02 0.140E+02 -.254E+02 0.156E-02 0.300E-03 -.264E-02 0.721E+01 -.856E+00 -.746E+03 -.246E+02 0.207E+01 0.774E+03 0.174E+02 -.123E+01 -.273E+02 0.323E-02 -.443E-02 -.639E-02 0.217E+02 0.485E+01 -.108E+04 -.400E+02 0.136E+02 0.110E+04 0.184E+02 -.185E+02 -.272E+02 -.598E-03 -.840E-03 -.577E-02 0.721E+01 -.856E+00 -.746E+03 -.246E+02 0.207E+01 0.774E+03 0.174E+02 -.123E+01 -.273E+02 0.323E-02 -.443E-02 -.639E-02 0.217E+02 0.485E+01 -.108E+04 -.400E+02 0.136E+02 0.110E+04 0.184E+02 -.185E+02 -.272E+02 -.598E-03 -.840E-03 -.577E-02 0.189E+01 0.130E+01 -.795E+03 0.132E+02 0.135E+01 0.822E+03 -.151E+02 -.264E+01 -.268E+02 0.231E-02 0.128E-02 -.687E-02 -.321E+02 0.193E+02 -.107E+04 0.660E+02 -.110E+02 0.109E+04 -.339E+02 -.837E+01 -.191E+02 -.649E-02 0.657E-02 -.706E-02 0.189E+01 0.130E+01 -.795E+03 0.132E+02 0.135E+01 0.822E+03 -.151E+02 -.264E+01 -.268E+02 0.231E-02 0.128E-02 -.687E-02 -.321E+02 0.193E+02 -.107E+04 0.660E+02 -.110E+02 0.109E+04 -.339E+02 -.837E+01 -.191E+02 -.649E-02 0.657E-02 -.706E-02 -.274E+02 -.429E+02 -.110E+04 0.496E+02 0.534E+02 0.106E+04 -.223E+02 -.105E+02 0.344E+02 0.999E-03 0.751E-04 -.851E-02 0.404E+01 -.875E+01 -.413E+03 -.305E+01 0.197E+02 0.439E+03 -.941E+00 -.109E+02 -.262E+02 0.932E-03 0.395E-02 -.189E-02 -.274E+02 -.429E+02 -.110E+04 0.496E+02 0.534E+02 0.106E+04 -.223E+02 -.105E+02 0.344E+02 0.999E-03 0.751E-04 -.851E-02 0.404E+01 -.875E+01 -.413E+03 -.305E+01 0.197E+02 0.439E+03 -.941E+00 -.109E+02 -.262E+02 0.932E-03 0.395E-02 -.189E-02 0.127E+02 -.464E+02 -.298E+02 -.148E+02 0.522E+02 0.355E+02 0.211E+01 -.573E+01 -.563E+01 -.457E-04 -.563E-04 0.222E-03 0.125E+01 0.143E+02 0.176E+03 0.535E+00 -.173E+02 -.181E+03 -.181E+01 0.300E+01 0.485E+01 0.225E-03 -.112E-03 -.637E-04 0.127E+02 -.464E+02 -.298E+02 -.148E+02 0.522E+02 0.355E+02 0.211E+01 -.573E+01 -.563E+01 -.457E-04 -.563E-04 0.222E-03 0.125E+01 0.143E+02 0.176E+03 0.535E+00 -.173E+02 -.181E+03 -.181E+01 0.300E+01 0.485E+01 0.225E-03 -.112E-03 -.637E-04 -.474E+02 0.337E+02 -.185E+01 0.533E+02 -.385E+02 0.508E+01 -.589E+01 0.481E+01 -.320E+01 -.543E-04 0.174E-04 0.443E-03 0.391E+02 -.225E+02 0.130E+03 -.443E+02 0.275E+02 -.132E+03 0.519E+01 -.505E+01 0.187E+01 0.102E-03 0.604E-04 -.421E-04 -.474E+02 0.337E+02 -.185E+01 0.533E+02 -.385E+02 0.508E+01 -.589E+01 0.481E+01 -.320E+01 -.543E-04 0.174E-04 0.443E-03 0.391E+02 -.225E+02 0.130E+03 -.443E+02 0.275E+02 -.132E+03 0.519E+01 -.505E+01 0.187E+01 0.102E-03 0.604E-04 -.421E-04 0.522E+02 0.542E+02 0.483E+02 -.580E+02 -.597E+02 -.505E+02 0.581E+01 0.556E+01 0.220E+01 -.445E-03 0.184E-03 0.535E-03 -.363E+02 -.236E+02 0.115E+03 0.426E+02 0.274E+02 -.115E+03 -.623E+01 -.375E+01 -.426E+00 0.413E-04 0.150E-04 0.222E-03 0.522E+02 0.542E+02 0.483E+02 -.580E+02 -.597E+02 -.505E+02 0.581E+01 0.556E+01 0.220E+01 -.445E-03 0.184E-03 0.535E-03 -.363E+02 -.236E+02 0.115E+03 0.426E+02 0.274E+02 -.115E+03 -.623E+01 -.375E+01 -.426E+00 0.413E-04 0.150E-04 0.222E-03 0.310E+02 -.577E+02 0.276E+02 -.343E+02 0.650E+02 -.287E+02 0.333E+01 -.722E+01 0.116E+01 0.215E-03 -.331E-03 0.401E-03 -.981E+01 0.240E+02 0.191E+03 0.106E+02 -.297E+02 -.196E+03 -.726E+00 0.567E+01 0.465E+01 -.453E-03 -.449E-03 0.122E-03 0.310E+02 -.577E+02 0.276E+02 -.343E+02 0.650E+02 -.287E+02 0.333E+01 -.722E+01 0.116E+01 0.215E-03 -.331E-03 0.401E-03 -.981E+01 0.240E+02 0.191E+03 0.106E+02 -.297E+02 -.196E+03 -.726E+00 0.567E+01 0.465E+01 -.453E-03 -.449E-03 0.122E-03 -.678E+02 -.159E+02 0.706E+02 0.752E+02 0.168E+02 -.733E+02 -.741E+01 -.892E+00 0.277E+01 -.403E-04 -.182E-03 0.563E-03 -.178E+01 -.228E+01 0.160E+03 -.124E+01 0.275E+01 -.164E+03 0.305E+01 -.477E+00 0.454E+01 -.152E-03 0.219E-04 -.151E-03 -.678E+02 -.159E+02 0.706E+02 0.752E+02 0.168E+02 -.733E+02 -.741E+01 -.892E+00 0.277E+01 -.403E-04 -.182E-03 0.563E-03 -.178E+01 -.228E+01 0.160E+03 -.124E+01 0.275E+01 -.164E+03 0.305E+01 -.477E+00 0.454E+01 -.152E-03 0.219E-04 -.151E-03 0.301E+02 0.287E+02 0.825E+02 -.324E+02 -.328E+02 -.865E+02 0.224E+01 0.406E+01 0.392E+01 0.292E-03 0.129E-05 0.504E-03 -.606E+02 -.360E+02 0.111E+03 0.674E+02 0.401E+02 -.112E+03 -.679E+01 -.411E+01 0.143E+01 -.100E-03 -.191E-03 0.285E-03 0.301E+02 0.287E+02 0.825E+02 -.324E+02 -.328E+02 -.865E+02 0.224E+01 0.406E+01 0.392E+01 0.292E-03 0.129E-05 0.504E-03 -.606E+02 -.360E+02 0.111E+03 0.674E+02 0.401E+02 -.112E+03 -.679E+01 -.411E+01 0.143E+01 -.100E-03 -.191E-03 0.285E-03 0.420E+01 -.177E+02 -.425E+02 -.546E+01 0.218E+02 0.371E+02 0.127E+01 -.405E+01 0.541E+01 -.473E-04 0.496E-04 -.144E-02 0.159E+02 0.653E+02 -.153E+03 -.164E+02 -.727E+02 0.151E+03 0.549E+00 0.742E+01 0.203E+01 -.104E-04 0.666E-04 -.130E-02 0.420E+01 -.177E+02 -.425E+02 -.546E+01 0.218E+02 0.371E+02 0.127E+01 -.405E+01 0.541E+01 -.473E-04 0.496E-04 -.144E-02 0.159E+02 0.653E+02 -.153E+03 -.164E+02 -.727E+02 0.151E+03 0.549E+00 0.742E+01 0.203E+01 -.104E-04 0.666E-04 -.130E-02 -.492E+02 0.135E+02 -.100E+03 0.554E+02 -.174E+02 0.985E+02 -.615E+01 0.385E+01 0.152E+01 -.118E-03 -.266E-04 -.121E-02 -.489E+02 -.167E+02 -.143E+03 0.548E+02 0.189E+02 0.140E+03 -.598E+01 -.219E+01 0.346E+01 -.889E-04 0.148E-03 -.146E-02 -.492E+02 0.135E+02 -.100E+03 0.554E+02 -.174E+02 0.985E+02 -.615E+01 0.385E+01 0.152E+01 -.118E-03 -.266E-04 -.121E-02 -.489E+02 -.167E+02 -.143E+03 0.548E+02 0.189E+02 0.140E+03 -.598E+01 -.219E+01 0.346E+01 -.889E-04 0.148E-03 -.146E-02 0.427E+02 0.180E+02 -.109E+03 -.484E+02 -.219E+02 0.107E+03 0.563E+01 0.399E+01 0.149E+01 -.558E-04 -.113E-03 -.121E-02 0.708E+02 -.310E+02 -.184E+03 -.784E+02 0.345E+02 0.184E+03 0.755E+01 -.345E+01 -.394E-01 0.330E-03 0.899E-04 -.135E-02 0.427E+02 0.180E+02 -.109E+03 -.484E+02 -.219E+02 0.107E+03 0.563E+01 0.399E+01 0.149E+01 -.558E-04 -.113E-03 -.121E-02 0.708E+02 -.310E+02 -.184E+03 -.784E+02 0.345E+02 0.184E+03 0.755E+01 -.345E+01 -.394E-01 0.330E-03 0.899E-04 -.135E-02 -.340E+01 -.154E+02 -.498E+02 0.441E+01 0.193E+02 0.446E+02 -.104E+01 -.393E+01 0.528E+01 0.908E-04 0.736E-04 -.106E-02 -.545E+00 0.549E+02 -.136E+03 -.513E+00 -.613E+02 0.133E+03 0.106E+01 0.642E+01 0.349E+01 -.214E-03 -.896E-04 -.166E-02 -.340E+01 -.154E+02 -.498E+02 0.441E+01 0.193E+02 0.446E+02 -.104E+01 -.393E+01 0.528E+01 0.908E-04 0.736E-04 -.106E-02 -.545E+00 0.549E+02 -.136E+03 -.513E+00 -.613E+02 0.133E+03 0.106E+01 0.642E+01 0.349E+01 -.214E-03 -.896E-04 -.166E-02 0.676E+02 -.433E+02 -.215E+03 -.743E+02 0.475E+02 0.218E+03 0.677E+01 -.418E+01 -.279E+01 -.234E-03 0.679E-04 -.697E-03 0.373E+02 0.514E+01 -.464E+01 -.439E+02 -.623E+01 0.445E+00 0.658E+01 0.107E+01 0.419E+01 -.461E-03 -.160E-04 -.681E-03 0.676E+02 -.433E+02 -.215E+03 -.743E+02 0.475E+02 0.218E+03 0.677E+01 -.418E+01 -.279E+01 -.234E-03 0.679E-04 -.697E-03 0.373E+02 0.514E+01 -.464E+01 -.439E+02 -.623E+01 0.445E+00 0.658E+01 0.107E+01 0.419E+01 -.461E-03 -.160E-04 -.681E-03 -.254E+02 0.520E+02 -.243E+03 0.279E+02 -.577E+02 0.249E+03 -.251E+01 0.571E+01 -.568E+01 0.307E-03 -.216E-03 -.478E-03 -.326E+02 0.201E+02 -.683E+01 0.388E+02 -.226E+02 0.289E+01 -.627E+01 0.249E+01 0.394E+01 0.345E-03 0.204E-04 -.572E-03 -.254E+02 0.520E+02 -.243E+03 0.279E+02 -.577E+02 0.249E+03 -.251E+01 0.571E+01 -.568E+01 0.307E-03 -.216E-03 -.478E-03 -.326E+02 0.201E+02 -.683E+01 0.388E+02 -.226E+02 0.289E+01 -.627E+01 0.249E+01 0.394E+01 0.345E-03 0.204E-04 -.572E-03 ----------------------------------------------------------------------------------------------- 0.161E+02 0.440E+02 0.129E+03 0.711E-13 0.401E-12 0.204E-11 -.161E+02 -.440E+02 -.129E+03 -.143E-01 -.183E-02 -.988E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20751 -0.10421 15.12437 -0.034174 0.018792 0.005992 3.39773 4.84609 15.12437 -0.034174 0.018792 0.005992 6.97324 9.12277 21.19367 -0.003370 -0.024811 0.031785 3.36800 4.17248 21.19367 -0.003370 -0.024811 0.031785 3.20960 8.18222 18.95752 -0.083356 -0.029866 0.064334 3.81867 1.55438 12.62054 -0.012850 -0.054403 -0.028521 6.81484 3.23193 18.95752 -0.083356 -0.029866 0.064334 0.21344 6.50467 12.62054 -0.012850 -0.054403 -0.028521 0.85247 2.44253 18.73942 0.037837 -0.025316 -0.016597 6.33221 7.45483 12.32949 0.011126 0.041131 0.003020 4.45770 7.39283 18.73942 0.037837 -0.025316 -0.016597 2.72697 2.50453 12.32949 0.011126 0.041131 0.003020 3.30449 8.78778 20.39481 0.017491 -0.021707 0.001712 3.88396 0.40903 11.74658 0.012805 0.036074 -0.019798 6.90972 3.83749 20.39481 0.017491 -0.021707 0.001712 0.27872 5.35932 11.74658 0.012805 0.036074 -0.019798 3.06623 9.27799 18.02797 -0.008594 0.022495 -0.035291 3.58510 1.01337 14.08441 0.018849 0.004912 0.050249 6.67147 4.32769 18.02797 -0.008594 0.022495 -0.035291 -0.02013 5.96366 14.08441 0.018849 0.004912 0.050249 2.05683 7.24697 18.96139 0.033983 0.033555 -0.004149 5.13211 2.30785 12.69291 -0.045480 -0.010892 0.005766 5.66207 2.29667 18.96139 0.033983 0.033555 -0.004149 1.52688 7.25815 12.69291 -0.045480 -0.010892 0.005766 1.18862 0.68356 16.47854 0.004075 0.001702 0.028913 5.39310 8.84504 14.24404 0.027100 0.000602 0.013001 4.79385 5.63386 16.47854 0.004075 0.001702 0.028913 1.78787 3.89475 14.24404 0.027100 0.000602 0.013001 1.91659 5.14977 16.70811 0.020495 -0.051393 -0.026260 4.85892 4.66135 13.81766 0.062848 0.065449 0.004434 5.52183 0.19947 16.70811 0.020495 -0.051393 -0.026260 1.25368 9.61164 13.81766 0.062848 0.065449 0.004434 0.52423 7.76348 15.87015 -0.007889 -0.000976 0.022096 6.64730 1.92703 14.67544 0.004760 -0.006757 -0.030319 4.12947 2.81318 15.87015 -0.007889 -0.000976 0.022096 3.04207 6.87732 14.67544 0.004760 -0.006757 -0.030319 1.26063 0.63671 20.60101 -0.044168 -0.036908 -0.025157 1.31036 7.90153 21.94134 0.008456 -0.002504 0.020650 4.86586 5.58701 20.60101 -0.044168 -0.036908 -0.025157 4.91560 2.95124 21.94134 0.008456 -0.002504 0.020650 1.77138 5.43926 20.78296 -0.006933 0.000257 -0.006739 1.95005 2.82565 22.08876 0.052929 -0.013165 -0.025185 5.37662 0.48896 20.78296 -0.006933 0.000257 -0.006739 5.55529 7.77595 22.08876 0.052929 -0.013165 -0.025185 3.46746 5.07912 23.13010 -0.005643 0.031001 0.008547 3.26788 3.26019 19.42979 0.048629 0.015390 -0.064554 7.07270 0.12883 23.13010 -0.005643 0.031001 0.008547 6.87311 8.21048 19.42979 0.048629 0.015390 -0.064554 0.95245 1.34304 17.15589 -0.017290 0.012218 -0.013613 5.71114 8.32923 13.40266 -0.014397 -0.013160 0.008510 4.55768 6.29334 17.15589 -0.017290 0.012218 -0.013613 2.10590 3.37894 13.40266 -0.014397 -0.013160 0.008510 1.88163 0.12341 16.87995 -0.006864 0.004667 -0.000860 4.70715 9.52255 13.98339 0.000934 -0.024029 -0.013509 5.48686 5.07371 16.87995 -0.006864 0.004667 -0.000860 1.10192 4.57225 13.98339 0.000934 -0.024029 -0.013509 1.22418 4.51334 16.44688 0.007060 0.024279 -0.006588 5.72153 5.16529 13.87044 -0.026364 0.004317 0.015226 4.82941 9.46364 16.44688 0.007060 0.024279 -0.006588 2.11630 0.21500 13.87044 -0.026364 0.004317 0.015226 1.49049 6.02508 16.55699 -0.009612 0.047080 0.034821 4.97169 3.88506 13.19815 0.000452 -0.048206 -0.047156 5.09572 1.07479 16.55699 -0.009612 0.047080 0.034821 1.36645 8.83536 13.19815 0.000452 -0.048206 -0.047156 1.44214 7.86988 15.52325 0.023229 -0.008013 -0.005669 6.06305 2.03216 13.81032 0.022012 -0.011583 0.031326 5.04738 2.91959 15.52325 0.023229 -0.008013 -0.005669 2.45781 6.98245 13.81032 0.022012 -0.011583 0.031326 0.16949 7.07144 15.18406 -0.032573 -0.017832 -0.038083 0.26259 2.42860 14.49110 0.004284 -0.019746 -0.002448 3.77473 2.12115 15.18406 -0.032573 -0.017832 -0.038083 3.86783 7.37889 14.49110 0.004284 -0.019746 -0.002448 1.08142 1.23186 19.79919 -0.004613 -0.029525 0.042343 1.24715 6.94952 21.66789 -0.000723 0.033647 -0.014395 4.68666 6.18215 19.79919 -0.004613 -0.029525 0.042343 4.85239 1.99923 21.66789 -0.000723 0.033647 -0.014395 2.08709 0.11768 20.38531 -0.010617 -0.018190 0.025985 2.13529 8.19381 21.44978 -0.011494 0.023101 -0.012838 5.69232 5.06797 20.38531 -0.010617 -0.018190 0.025985 5.74053 3.24351 21.44978 -0.011494 0.023101 -0.012838 0.97037 4.87070 20.55861 -0.031812 -0.000677 -0.019364 1.06023 3.22415 22.08651 -0.020086 0.012404 -0.069576 4.57560 -0.07960 20.55861 -0.031812 -0.000677 -0.019364 4.66546 8.17445 22.08651 -0.020086 0.012404 -0.069576 1.92332 6.04282 19.97530 -0.004812 0.008466 0.019688 1.79032 1.96318 21.60485 0.017772 0.019478 0.007885 5.52855 1.09252 19.97530 -0.004812 0.008466 0.019688 5.39555 6.91348 21.60485 0.017772 0.019478 0.007885 2.68342 5.54150 23.47202 0.014444 0.014107 0.016598 2.44673 3.12036 18.89896 0.010433 -0.007707 0.034735 6.28866 0.59121 23.47202 0.014444 0.014107 0.016598 6.05196 8.07066 18.89896 0.010433 -0.007707 0.034735 0.12621 -0.52294 23.80308 -0.011028 -0.005372 0.001844 0.45254 7.89309 18.92491 -0.007258 0.007612 0.027210 3.73145 4.42736 23.80308 -0.011028 -0.005372 0.001844 4.05778 2.94279 18.92491 -0.007258 0.007612 0.027210 ----------------------------------------------------------------------------------- total drift: 0.001607 0.002466 0.008727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6475633029 eV energy without entropy= -504.6425829397 energy(sigma->0) = -504.64507312 d Force = 0.1441428E-02[ 0.102E-03, 0.278E-02] d Energy = 0.1424428E-02 0.170E-04 d Force = 0.8823635E+01[ 0.885E+01, 0.880E+01] d Ewald = 0.8823607E+01 0.281E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4917653E-03 (-0.4931663E-01) number of electron 320.0000013 magnetization augmentation part 24.2870933 magnetization free energy = -0.499355797106E+03 energy without entropy= -0.499351431917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9523831E-03 (-0.1061209E-02) number of electron 320.0000013 magnetization augmentation part 24.2850988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 1.0260 free energy = -0.499356749489E+03 energy without entropy= -0.499351538321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4444636E-04 (-0.2603120E-04) number of electron 320.0000013 magnetization augmentation part 24.2878196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 0.9167 1.4468 free energy = -0.499356705043E+03 energy without entropy= -0.499352470177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3826230E-05 (-0.1327554E-04) number of electron 320.0000013 magnetization augmentation part 24.2847823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 2.0533 0.9793 0.5117 free energy = -0.499356701216E+03 energy without entropy= -0.499351227074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1526562E-04 (-0.5985127E-05) number of electron 320.0000013 magnetization augmentation part 24.2868475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 2.2646 1.0792 1.0792 0.4750 free energy = -0.499356685951E+03 energy without entropy= -0.499352024836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1167682E-06 (-0.1421672E-05) number of electron 320.0000013 magnetization augmentation part 24.2868475 magnetization free energy = -0.499356685834E+03 energy without entropy= -0.499351892323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5711 2 -41.5711 3 -44.6469 4 -44.6469 5 -99.9893 6 -95.9414 7 -99.9893 8 -95.9414 9 -79.7865 10 -75.6003 11 -79.7865 12 -75.6003 13 -80.0200 14 -75.2151 15 -80.0200 16 -75.2151 17 -79.3207 18 -76.0879 19 -79.3207 20 -76.0879 21 -79.6611 22 -75.8797 23 -79.6611 24 -75.8797 25 -78.4485 26 -77.0235 27 -78.4485 28 -77.0235 29 -78.4888 30 -76.5745 31 -78.4888 32 -76.5745 33 -77.5192 34 -77.2493 35 -77.5192 36 -77.2493 37 -80.7086 38 -80.7095 39 -80.7086 40 -80.7095 41 -80.6273 42 -80.8033 43 -80.6273 44 -80.8033 45 -81.7457 46 -79.9206 47 -81.7457 48 -79.9206 49 -42.3868 50 -39.4286 51 -42.3868 52 -39.4286 53 -42.2161 54 -40.3095 55 -42.2161 56 -40.3095 57 -42.3507 58 -39.7987 59 -42.3507 60 -39.7987 61 -42.0061 62 -39.7017 63 -42.0061 64 -39.7017 65 -41.3006 66 -39.5735 67 -41.3006 68 -39.5735 69 -40.0413 70 -40.9839 71 -40.0413 72 -40.9839 73 -43.5715 74 -44.2095 75 -43.5715 76 -44.2095 77 -43.9896 78 -43.9615 79 -43.9896 80 -43.9615 81 -43.7620 82 -44.8106 83 -43.7620 84 -44.8106 85 -43.4449 86 -43.9380 87 -43.4449 88 -43.9380 89 -45.6352 90 -43.2758 91 -45.6352 92 -43.2758 93 -45.5273 94 -43.2035 95 -45.5273 96 -43.2035 E-fermi : -1.7611 XC(G=0): -4.2864 alpha+bet : -3.1374 Fermi energy: -1.7611474246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4363 2.00000 2 -28.4184 2.00000 3 -26.4502 2.00000 4 -26.4419 2.00000 5 -25.7000 2.00000 6 -25.6282 2.00000 7 -25.5101 2.00000 8 -25.4586 2.00000 9 -25.3705 2.00000 10 -25.1730 2.00000 11 -25.0497 2.00000 12 -25.0349 2.00000 13 -24.5941 2.00000 14 -24.5917 2.00000 15 -24.3499 2.00000 16 -24.3283 2.00000 17 -24.2871 2.00000 18 -24.2706 2.00000 19 -24.2542 2.00000 20 -24.2445 2.00000 21 -24.0610 2.00000 22 -23.9512 2.00000 23 -23.2749 2.00000 24 -23.2492 2.00000 25 -23.1624 2.00000 26 -23.1601 2.00000 27 -22.1515 2.00000 28 -22.1514 2.00000 29 -21.7596 2.00000 30 -21.7533 2.00000 31 -21.5492 2.00000 32 -21.4661 2.00000 33 -21.2357 2.00000 34 -21.1369 2.00000 35 -20.2867 2.00000 36 -20.2304 2.00000 37 -20.2106 2.00000 38 -20.1767 2.00000 39 -20.0125 2.00000 40 -19.9451 2.00000 41 -14.7578 2.00000 42 -14.3453 2.00000 43 -14.3041 2.00000 44 -14.2984 2.00000 45 -13.7904 2.00000 46 -13.6584 2.00000 47 -13.3498 2.00000 48 -13.2393 2.00000 49 -13.0754 2.00000 50 -12.9533 2.00000 51 -12.9004 2.00000 52 -12.7690 2.00000 53 -12.7043 2.00000 54 -12.6048 2.00000 55 -12.0196 2.00000 56 -11.8165 2.00000 57 -11.6450 2.00000 58 -11.5346 2.00000 59 -11.5229 2.00000 60 -11.3716 2.00000 61 -11.3123 2.00000 62 -11.1289 2.00000 63 -10.9953 2.00000 64 -10.9243 2.00000 65 -10.8001 2.00000 66 -10.7800 2.00000 67 -10.6775 2.00000 68 -10.6012 2.00000 69 -10.4932 2.00000 70 -10.4782 2.00000 71 -10.3575 2.00000 72 -10.1791 2.00000 73 -10.0800 2.00000 74 -10.0118 2.00000 75 -10.0031 2.00000 76 -9.9659 2.00000 77 -9.9069 2.00000 78 -9.7358 2.00000 79 -9.7298 2.00000 80 -9.7192 2.00000 81 -9.6638 2.00000 82 -9.5671 2.00000 83 -9.5263 2.00000 84 -9.3944 2.00000 85 -9.1252 2.00000 86 -8.8227 2.00000 87 -8.6643 2.00000 88 -8.6337 2.00000 89 -8.5346 2.00000 90 -8.4298 2.00000 91 -8.4207 2.00000 92 -8.3697 2.00000 93 -8.3613 2.00000 94 -8.2980 2.00000 95 -8.1345 2.00000 96 -8.1174 2.00000 97 -8.0767 2.00000 98 -8.0210 2.00000 99 -7.9598 2.00000 100 -7.9115 2.00000 101 -7.8953 2.00000 102 -7.8506 2.00000 103 -7.8130 2.00000 104 -7.7736 2.00000 105 -7.7709 2.00000 106 -7.7501 2.00000 107 -7.7068 2.00000 108 -7.6565 2.00000 109 -7.6476 2.00000 110 -7.5873 2.00000 111 -7.5578 2.00000 112 -7.4503 2.00000 113 -7.4183 2.00000 114 -7.2473 2.00000 115 -7.0541 2.00000 116 -6.8936 2.00000 117 -6.8152 2.00000 118 -6.7383 2.00000 119 -6.7072 2.00000 120 -6.7009 2.00000 121 -6.6630 2.00000 122 -6.6550 2.00000 123 -6.4537 2.00000 124 -6.4158 2.00000 125 -6.2408 2.00000 126 -6.2172 2.00000 127 -6.1133 2.00000 128 -6.0971 2.00000 129 -6.0601 2.00000 130 -5.9757 2.00000 131 -5.9640 2.00000 132 -5.9066 2.00000 133 -5.3428 2.00000 134 -5.3121 2.00000 135 -5.2819 2.00000 136 -5.1990 2.00000 137 -5.0068 2.00000 138 -4.9531 2.00000 139 -4.8055 2.00000 140 -4.6891 2.00000 141 -4.4689 2.00000 142 -4.4231 2.00000 143 -4.3476 2.00000 144 -4.2310 2.00000 145 -4.1945 2.00000 146 -4.0860 2.00000 147 -3.8607 2.00000 148 -3.8420 2.00000 149 -3.7273 2.00000 150 -3.7109 2.00000 151 -3.6177 2.00000 152 -3.5883 2.00000 153 -3.4758 2.00000 154 -3.3695 2.00000 155 -2.3921 2.00000 156 -2.3313 2.00000 157 -2.1551 2.00000 158 -2.0558 2.00000 159 -1.8592 1.99446 160 -1.8301 1.94901 161 -1.7140 0.18215 162 -0.5178 0.00000 163 -0.0613 0.00000 164 0.1347 0.00000 165 0.6947 0.00000 166 1.0678 0.00000 167 1.4641 0.00000 168 1.6820 0.00000 169 1.8199 0.00000 170 1.8989 0.00000 171 1.9790 0.00000 172 2.1557 0.00000 173 2.4355 0.00000 174 2.4777 0.00000 175 2.7009 0.00000 176 2.7079 0.00000 177 2.8218 0.00000 178 2.8927 0.00000 179 2.9061 0.00000 180 3.0082 0.00000 181 3.0130 0.00000 182 3.1110 0.00000 183 3.1731 0.00000 184 3.2034 0.00000 185 3.2762 0.00000 186 3.4588 0.00000 187 3.5059 0.00000 188 3.6658 0.00000 189 3.6960 0.00000 190 3.7701 0.00000 191 3.8537 0.00000 192 3.9498 0.00000 193 3.9996 0.00000 194 4.1491 0.00000 195 4.1655 0.00000 196 4.2177 0.00000 197 4.3196 0.00000 198 4.3387 0.00000 199 4.4715 0.00000 200 4.5043 0.00000 201 4.6834 0.00000 202 4.7374 0.00000 203 4.9082 0.00000 204 4.9534 0.00000 205 5.0663 0.00000 206 5.1517 0.00000 207 5.1885 0.00000 208 5.2384 0.00000 209 5.2547 0.00000 210 5.3288 0.00000 211 5.3682 0.00000 212 5.4359 0.00000 213 5.5105 0.00000 214 5.5763 0.00000 215 5.6460 0.00000 216 5.6598 0.00000 217 5.7226 0.00000 218 5.7664 0.00000 219 5.7691 0.00000 220 5.8768 0.00000 221 5.9266 0.00000 222 5.9393 0.00000 223 5.9761 0.00000 224 6.0439 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4296 2.00000 2 -28.4206 2.00000 3 -26.4479 2.00000 4 -26.4438 2.00000 5 -25.6846 2.00000 6 -25.6490 2.00000 7 -25.5008 2.00000 8 -25.4743 2.00000 9 -25.3231 2.00000 10 -25.2226 2.00000 11 -25.0576 2.00000 12 -25.0499 2.00000 13 -24.6526 2.00000 14 -24.6402 2.00000 15 -24.3439 2.00000 16 -24.3357 2.00000 17 -24.3329 2.00000 18 -24.3236 2.00000 19 -24.1454 2.00000 20 -24.1183 2.00000 21 -24.0283 2.00000 22 -23.9543 2.00000 23 -23.2717 2.00000 24 -23.2591 2.00000 25 -23.1597 2.00000 26 -23.1589 2.00000 27 -22.1488 2.00000 28 -22.1487 2.00000 29 -21.7859 2.00000 30 -21.7851 2.00000 31 -21.5058 2.00000 32 -21.4634 2.00000 33 -21.2040 2.00000 34 -21.1578 2.00000 35 -20.2690 2.00000 36 -20.2357 2.00000 37 -20.2139 2.00000 38 -20.2023 2.00000 39 -19.9900 2.00000 40 -19.9562 2.00000 41 -14.7439 2.00000 42 -14.5636 2.00000 43 -14.3123 2.00000 44 -14.3032 2.00000 45 -13.7893 2.00000 46 -13.7077 2.00000 47 -13.2936 2.00000 48 -13.2422 2.00000 49 -13.0725 2.00000 50 -13.0245 2.00000 51 -12.9664 2.00000 52 -12.8820 2.00000 53 -12.6497 2.00000 54 -12.4868 2.00000 55 -11.9413 2.00000 56 -11.8824 2.00000 57 -11.5398 2.00000 58 -11.4878 2.00000 59 -11.3662 2.00000 60 -11.2743 2.00000 61 -11.2235 2.00000 62 -11.1250 2.00000 63 -10.9553 2.00000 64 -10.9230 2.00000 65 -10.7739 2.00000 66 -10.6918 2.00000 67 -10.6918 2.00000 68 -10.6870 2.00000 69 -10.5421 2.00000 70 -10.5263 2.00000 71 -10.2622 2.00000 72 -10.1520 2.00000 73 -10.1146 2.00000 74 -10.0120 2.00000 75 -9.9651 2.00000 76 -9.9321 2.00000 77 -9.9174 2.00000 78 -9.8972 2.00000 79 -9.7209 2.00000 80 -9.6965 2.00000 81 -9.6586 2.00000 82 -9.5694 2.00000 83 -9.4726 2.00000 84 -9.3695 2.00000 85 -9.0715 2.00000 86 -8.8239 2.00000 87 -8.7666 2.00000 88 -8.6522 2.00000 89 -8.5337 2.00000 90 -8.4514 2.00000 91 -8.4311 2.00000 92 -8.4214 2.00000 93 -8.2830 2.00000 94 -8.2567 2.00000 95 -8.1001 2.00000 96 -8.0794 2.00000 97 -8.0611 2.00000 98 -8.0432 2.00000 99 -8.0293 2.00000 100 -8.0142 2.00000 101 -7.9496 2.00000 102 -7.9464 2.00000 103 -7.8585 2.00000 104 -7.8178 2.00000 105 -7.7408 2.00000 106 -7.7034 2.00000 107 -7.6550 2.00000 108 -7.6477 2.00000 109 -7.5928 2.00000 110 -7.5706 2.00000 111 -7.5459 2.00000 112 -7.4707 2.00000 113 -7.4084 2.00000 114 -7.3854 2.00000 115 -6.9892 2.00000 116 -6.9580 2.00000 117 -6.7986 2.00000 118 -6.7631 2.00000 119 -6.7225 2.00000 120 -6.7201 2.00000 121 -6.6380 2.00000 122 -6.6010 2.00000 123 -6.3549 2.00000 124 -6.3479 2.00000 125 -6.2516 2.00000 126 -6.2499 2.00000 127 -6.2098 2.00000 128 -6.0993 2.00000 129 -6.0664 2.00000 130 -6.0544 2.00000 131 -6.0121 2.00000 132 -5.9940 2.00000 133 -5.3664 2.00000 134 -5.3277 2.00000 135 -5.2769 2.00000 136 -5.2071 2.00000 137 -4.9846 2.00000 138 -4.9513 2.00000 139 -4.7948 2.00000 140 -4.7385 2.00000 141 -4.4532 2.00000 142 -4.4437 2.00000 143 -4.2901 2.00000 144 -4.2456 2.00000 145 -4.1974 2.00000 146 -4.1582 2.00000 147 -3.8703 2.00000 148 -3.8629 2.00000 149 -3.6988 2.00000 150 -3.6936 2.00000 151 -3.6210 2.00000 152 -3.6146 2.00000 153 -3.4371 2.00000 154 -3.3846 2.00000 155 -2.3654 2.00000 156 -2.3364 2.00000 157 -2.1266 2.00000 158 -2.0776 2.00000 159 -1.8590 1.99434 160 -1.8449 1.98215 161 -1.3627 0.00000 162 -0.6232 0.00000 163 0.1310 0.00000 164 0.2333 0.00000 165 0.5324 0.00000 166 0.9743 0.00000 167 1.2965 0.00000 168 1.5206 0.00000 169 1.6713 0.00000 170 1.8202 0.00000 171 2.1177 0.00000 172 2.2917 0.00000 173 2.4044 0.00000 174 2.4637 0.00000 175 2.6014 0.00000 176 2.6970 0.00000 177 2.7522 0.00000 178 2.8762 0.00000 179 3.0547 0.00000 180 3.1045 0.00000 181 3.1754 0.00000 182 3.1888 0.00000 183 3.3040 0.00000 184 3.3253 0.00000 185 3.3326 0.00000 186 3.4229 0.00000 187 3.4322 0.00000 188 3.6414 0.00000 189 3.7351 0.00000 190 3.7854 0.00000 191 3.8597 0.00000 192 4.0175 0.00000 193 4.0532 0.00000 194 4.1353 0.00000 195 4.1358 0.00000 196 4.3750 0.00000 197 4.4404 0.00000 198 4.5134 0.00000 199 4.5457 0.00000 200 4.6599 0.00000 201 4.7330 0.00000 202 4.7336 0.00000 203 4.8258 0.00000 204 4.8911 0.00000 205 4.9021 0.00000 206 4.9957 0.00000 207 5.0673 0.00000 208 5.1530 0.00000 209 5.1829 0.00000 210 5.3544 0.00000 211 5.3870 0.00000 212 5.4465 0.00000 213 5.4693 0.00000 214 5.5240 0.00000 215 5.5917 0.00000 216 5.5987 0.00000 217 5.6570 0.00000 218 5.7843 0.00000 219 5.7952 0.00000 220 5.8619 0.00000 221 5.9264 0.00000 222 5.9470 0.00000 223 5.9882 0.00000 224 6.0120 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4274 2.00000 2 -28.4274 2.00000 3 -26.4461 2.00000 4 -26.4461 2.00000 5 -25.6580 2.00000 6 -25.6580 2.00000 7 -25.5259 2.00000 8 -25.5259 2.00000 9 -25.2080 2.00000 10 -25.2080 2.00000 11 -25.0747 2.00000 12 -25.0747 2.00000 13 -24.5925 2.00000 14 -24.5925 2.00000 15 -24.3392 2.00000 16 -24.3392 2.00000 17 -24.2782 2.00000 18 -24.2782 2.00000 19 -24.2509 2.00000 20 -24.2509 2.00000 21 -24.0009 2.00000 22 -24.0009 2.00000 23 -23.2625 2.00000 24 -23.2625 2.00000 25 -23.1615 2.00000 26 -23.1615 2.00000 27 -22.1515 2.00000 28 -22.1515 2.00000 29 -21.7577 2.00000 30 -21.7577 2.00000 31 -21.5056 2.00000 32 -21.5056 2.00000 33 -21.1901 2.00000 34 -21.1901 2.00000 35 -20.2548 2.00000 36 -20.2548 2.00000 37 -20.1930 2.00000 38 -20.1930 2.00000 39 -19.9800 2.00000 40 -19.9800 2.00000 41 -14.6028 2.00000 42 -14.6028 2.00000 43 -14.3085 2.00000 44 -14.3085 2.00000 45 -13.5388 2.00000 46 -13.5388 2.00000 47 -13.3946 2.00000 48 -13.3946 2.00000 49 -13.0168 2.00000 50 -13.0168 2.00000 51 -12.8537 2.00000 52 -12.8537 2.00000 53 -12.7263 2.00000 54 -12.7263 2.00000 55 -11.8321 2.00000 56 -11.8321 2.00000 57 -11.5805 2.00000 58 -11.5805 2.00000 59 -11.4167 2.00000 60 -11.4167 2.00000 61 -11.2883 2.00000 62 -11.2883 2.00000 63 -10.9130 2.00000 64 -10.9130 2.00000 65 -10.7519 2.00000 66 -10.7519 2.00000 67 -10.6799 2.00000 68 -10.6799 2.00000 69 -10.6279 2.00000 70 -10.6279 2.00000 71 -10.2283 2.00000 72 -10.2283 2.00000 73 -10.0132 2.00000 74 -10.0132 2.00000 75 -9.9451 2.00000 76 -9.9451 2.00000 77 -9.7881 2.00000 78 -9.7881 2.00000 79 -9.7247 2.00000 80 -9.7247 2.00000 81 -9.6543 2.00000 82 -9.6543 2.00000 83 -9.4821 2.00000 84 -9.4821 2.00000 85 -8.9344 2.00000 86 -8.9344 2.00000 87 -8.6447 2.00000 88 -8.6447 2.00000 89 -8.4985 2.00000 90 -8.4985 2.00000 91 -8.3904 2.00000 92 -8.3904 2.00000 93 -8.3611 2.00000 94 -8.3611 2.00000 95 -8.1102 2.00000 96 -8.1102 2.00000 97 -8.0383 2.00000 98 -8.0383 2.00000 99 -7.9721 2.00000 100 -7.9721 2.00000 101 -7.9002 2.00000 102 -7.9002 2.00000 103 -7.7831 2.00000 104 -7.7831 2.00000 105 -7.7220 2.00000 106 -7.7220 2.00000 107 -7.6581 2.00000 108 -7.6581 2.00000 109 -7.5769 2.00000 110 -7.5769 2.00000 111 -7.4760 2.00000 112 -7.4760 2.00000 113 -7.3859 2.00000 114 -7.3859 2.00000 115 -7.0376 2.00000 116 -7.0376 2.00000 117 -6.8135 2.00000 118 -6.8135 2.00000 119 -6.7530 2.00000 120 -6.7530 2.00000 121 -6.5982 2.00000 122 -6.5982 2.00000 123 -6.3921 2.00000 124 -6.3921 2.00000 125 -6.1863 2.00000 126 -6.1863 2.00000 127 -6.1030 2.00000 128 -6.1030 2.00000 129 -6.0601 2.00000 130 -6.0601 2.00000 131 -5.9385 2.00000 132 -5.9385 2.00000 133 -5.2938 2.00000 134 -5.2938 2.00000 135 -5.2482 2.00000 136 -5.2482 2.00000 137 -4.9879 2.00000 138 -4.9879 2.00000 139 -4.7409 2.00000 140 -4.7409 2.00000 141 -4.4337 2.00000 142 -4.4337 2.00000 143 -4.2699 2.00000 144 -4.2699 2.00000 145 -4.1875 2.00000 146 -4.1875 2.00000 147 -3.8616 2.00000 148 -3.8616 2.00000 149 -3.6890 2.00000 150 -3.6890 2.00000 151 -3.6373 2.00000 152 -3.6373 2.00000 153 -3.4135 2.00000 154 -3.4135 2.00000 155 -2.3545 2.00000 156 -2.3545 2.00000 157 -2.1049 2.00000 158 -2.1049 2.00000 159 -1.8495 1.98755 160 -1.8495 1.98755 161 -1.3051 0.00000 162 -1.3051 0.00000 163 0.3087 0.00000 164 0.3087 0.00000 165 1.1169 0.00000 166 1.1169 0.00000 167 1.2751 0.00000 168 1.2751 0.00000 169 1.7326 0.00000 170 1.7326 0.00000 171 2.0349 0.00000 172 2.0349 0.00000 173 2.4467 0.00000 174 2.4467 0.00000 175 2.6605 0.00000 176 2.6605 0.00000 177 2.9060 0.00000 178 2.9060 0.00000 179 3.0451 0.00000 180 3.0451 0.00000 181 3.1260 0.00000 182 3.1260 0.00000 183 3.2676 0.00000 184 3.2676 0.00000 185 3.3130 0.00000 186 3.3130 0.00000 187 3.5619 0.00000 188 3.5619 0.00000 189 3.6966 0.00000 190 3.6966 0.00000 191 3.9395 0.00000 192 3.9395 0.00000 193 4.2212 0.00000 194 4.2212 0.00000 195 4.3167 0.00000 196 4.3167 0.00000 197 4.4552 0.00000 198 4.4552 0.00000 199 4.5524 0.00000 200 4.5524 0.00000 201 4.7152 0.00000 202 4.7152 0.00000 203 4.8515 0.00000 204 4.8515 0.00000 205 4.9400 0.00000 206 4.9400 0.00000 207 5.0656 0.00000 208 5.0656 0.00000 209 5.1194 0.00000 210 5.1194 0.00000 211 5.3624 0.00000 212 5.3624 0.00000 213 5.4588 0.00000 214 5.4588 0.00000 215 5.5722 0.00000 216 5.5722 0.00000 217 5.6854 0.00000 218 5.6854 0.00000 219 5.7274 0.00000 220 5.7274 0.00000 221 5.8314 0.00000 222 5.8314 0.00000 223 5.9054 0.00000 224 5.9054 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4257 2.00000 2 -28.4244 2.00000 3 -26.4459 2.00000 4 -26.4457 2.00000 5 -25.6588 2.00000 6 -25.6433 2.00000 7 -25.5428 2.00000 8 -25.5329 2.00000 9 -25.2077 2.00000 10 -25.1905 2.00000 11 -25.1195 2.00000 12 -25.0589 2.00000 13 -24.6574 2.00000 14 -24.6516 2.00000 15 -24.3388 2.00000 16 -24.3382 2.00000 17 -24.3314 2.00000 18 -24.3250 2.00000 19 -24.1457 2.00000 20 -24.1168 2.00000 21 -24.0128 2.00000 22 -23.9650 2.00000 23 -23.2706 2.00000 24 -23.2596 2.00000 25 -23.1605 2.00000 26 -23.1590 2.00000 27 -22.1499 2.00000 28 -22.1476 2.00000 29 -21.7927 2.00000 30 -21.7837 2.00000 31 -21.4946 2.00000 32 -21.4611 2.00000 33 -21.2103 2.00000 34 -21.1596 2.00000 35 -20.2691 2.00000 36 -20.2408 2.00000 37 -20.2070 2.00000 38 -20.2045 2.00000 39 -19.9926 2.00000 40 -19.9528 2.00000 41 -14.6733 2.00000 42 -14.6730 2.00000 43 -14.3158 2.00000 44 -14.3015 2.00000 45 -13.6620 2.00000 46 -13.6109 2.00000 47 -13.3716 2.00000 48 -13.3461 2.00000 49 -13.0758 2.00000 50 -13.0658 2.00000 51 -12.9489 2.00000 52 -12.9152 2.00000 53 -12.6669 2.00000 54 -12.5117 2.00000 55 -11.8135 2.00000 56 -11.6906 2.00000 57 -11.6211 2.00000 58 -11.5925 2.00000 59 -11.3887 2.00000 60 -11.2983 2.00000 61 -11.2378 2.00000 62 -11.0785 2.00000 63 -10.9578 2.00000 64 -10.8998 2.00000 65 -10.7888 2.00000 66 -10.7302 2.00000 67 -10.7294 2.00000 68 -10.6795 2.00000 69 -10.5842 2.00000 70 -10.5119 2.00000 71 -10.1911 2.00000 72 -10.1471 2.00000 73 -10.0633 2.00000 74 -10.0377 2.00000 75 -9.9831 2.00000 76 -9.9166 2.00000 77 -9.9074 2.00000 78 -9.8752 2.00000 79 -9.7053 2.00000 80 -9.6800 2.00000 81 -9.6421 2.00000 82 -9.6211 2.00000 83 -9.4433 2.00000 84 -9.4383 2.00000 85 -9.0055 2.00000 86 -8.9723 2.00000 87 -8.7425 2.00000 88 -8.6578 2.00000 89 -8.5355 2.00000 90 -8.5144 2.00000 91 -8.4582 2.00000 92 -8.3973 2.00000 93 -8.2636 2.00000 94 -8.2413 2.00000 95 -8.1363 2.00000 96 -8.0807 2.00000 97 -8.0590 2.00000 98 -8.0563 2.00000 99 -8.0204 2.00000 100 -7.9920 2.00000 101 -7.9235 2.00000 102 -7.9169 2.00000 103 -7.8166 2.00000 104 -7.7811 2.00000 105 -7.7606 2.00000 106 -7.7187 2.00000 107 -7.6620 2.00000 108 -7.5964 2.00000 109 -7.5880 2.00000 110 -7.5534 2.00000 111 -7.4902 2.00000 112 -7.4648 2.00000 113 -7.4002 2.00000 114 -7.3523 2.00000 115 -7.1084 2.00000 116 -6.9826 2.00000 117 -6.9036 2.00000 118 -6.7836 2.00000 119 -6.7464 2.00000 120 -6.6828 2.00000 121 -6.6035 2.00000 122 -6.5769 2.00000 123 -6.4032 2.00000 124 -6.2905 2.00000 125 -6.2457 2.00000 126 -6.2357 2.00000 127 -6.1982 2.00000 128 -6.1439 2.00000 129 -6.0660 2.00000 130 -6.0521 2.00000 131 -6.0099 2.00000 132 -5.9909 2.00000 133 -5.3920 2.00000 134 -5.3014 2.00000 135 -5.2668 2.00000 136 -5.1768 2.00000 137 -4.9763 2.00000 138 -4.9470 2.00000 139 -4.7959 2.00000 140 -4.7760 2.00000 141 -4.4851 2.00000 142 -4.3830 2.00000 143 -4.3171 2.00000 144 -4.2559 2.00000 145 -4.1864 2.00000 146 -4.1506 2.00000 147 -3.8719 2.00000 148 -3.8563 2.00000 149 -3.7360 2.00000 150 -3.6615 2.00000 151 -3.6364 2.00000 152 -3.6267 2.00000 153 -3.4162 2.00000 154 -3.3856 2.00000 155 -2.3798 2.00000 156 -2.3314 2.00000 157 -2.1333 2.00000 158 -2.0657 2.00000 159 -1.8552 1.99222 160 -1.8440 1.98093 161 -1.0768 0.00000 162 -0.9697 0.00000 163 0.0015 0.00000 164 0.0866 0.00000 165 0.7960 0.00000 166 0.9955 0.00000 167 1.4767 0.00000 168 1.5515 0.00000 169 1.8804 0.00000 170 1.8934 0.00000 171 2.0419 0.00000 172 2.0950 0.00000 173 2.5052 0.00000 174 2.5138 0.00000 175 2.6009 0.00000 176 2.7229 0.00000 177 2.8039 0.00000 178 2.8040 0.00000 179 2.9813 0.00000 180 3.0387 0.00000 181 3.1476 0.00000 182 3.1675 0.00000 183 3.2131 0.00000 184 3.2779 0.00000 185 3.3230 0.00000 186 3.3431 0.00000 187 3.6084 0.00000 188 3.6270 0.00000 189 3.6729 0.00000 190 3.6881 0.00000 191 3.8145 0.00000 192 3.8163 0.00000 193 4.0981 0.00000 194 4.1530 0.00000 195 4.2959 0.00000 196 4.3058 0.00000 197 4.4038 0.00000 198 4.4525 0.00000 199 4.5763 0.00000 200 4.6473 0.00000 201 4.7149 0.00000 202 4.8318 0.00000 203 4.8423 0.00000 204 4.9371 0.00000 205 4.9471 0.00000 206 4.9779 0.00000 207 5.0283 0.00000 208 5.1812 0.00000 209 5.2214 0.00000 210 5.3209 0.00000 211 5.3995 0.00000 212 5.4129 0.00000 213 5.4639 0.00000 214 5.5154 0.00000 215 5.6002 0.00000 216 5.6315 0.00000 217 5.6919 0.00000 218 5.6940 0.00000 219 5.7559 0.00000 220 5.8064 0.00000 221 5.8501 0.00000 222 5.8777 0.00000 223 5.9790 0.00000 224 6.0071 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.004 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.020 -0.002 0.005 -0.004 0.009 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.010 -0.001 -0.011 0.001 -0.002 0.002 0.004 0.016 -0.006 0.020 -0.002 0.004 -0.010 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 -0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.007 0.007 -0.016 0.001 -0.001 0.016 -0.018 -0.000 -0.002 0.002 0.014 0.003 -0.007 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.29286 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78834.87414 79110.53449-85672.12718 -355.01576 436.64770 215.90261 Hartree 83599.79458 83898.34619-77955.13915 -155.09292 209.52471 146.84173 E(xc) -1470.24390 -1470.11370 -1473.50342 -0.92350 1.17907 0.44942 Local ************************159264.24281 465.71400 -597.08187 -354.99045 n-local -843.45589 -836.10908 -855.17344 -3.09110 1.48404 0.80579 augment 206.28516 209.78406 219.85333 2.83586 -3.23021 -0.38132 Kinetic 6056.06112 6092.13520 6262.09297 45.27695 -47.99176 -8.77100 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71774 -6.64802 -5.82242 0.03973 0.04670 -0.00393 ------------------------------------------------------------------------------------- Total 2.91016 -1.75313 -2.83785 -0.25674 0.57839 -0.14714 in kB 2.51205 -1.51330 -2.44964 -0.22162 0.49927 -0.12701 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 0.111E+01 0.146E+03 -.318E+01 -.733E+00 -.148E+03 -.729E+00 -.374E+00 0.149E+01 0.424E-04 0.871E-04 -.394E-03 0.387E+01 0.111E+01 0.146E+03 -.318E+01 -.733E+00 -.148E+03 -.729E+00 -.374E+00 0.149E+01 0.424E-04 0.871E-04 -.394E-03 0.303E+00 -.113E+01 -.276E+03 -.602E+00 0.579E+00 0.275E+03 0.301E+00 0.540E+00 0.113E+01 -.227E-04 0.230E-04 -.853E-03 0.303E+00 -.113E+01 -.276E+03 -.602E+00 0.579E+00 0.275E+03 0.301E+00 0.540E+00 0.113E+01 -.227E-04 0.230E-04 -.853E-03 -.832E+01 -.842E+01 -.291E+03 0.679E+01 0.997E+01 0.285E+03 0.149E+01 -.153E+01 0.561E+01 -.845E-03 -.653E-03 0.143E-02 0.503E+01 0.187E+01 0.993E+03 -.658E+01 -.470E+01 -.999E+03 0.151E+01 0.280E+01 0.620E+01 0.160E-02 0.201E-02 -.372E-02 -.832E+01 -.842E+01 -.291E+03 0.679E+01 0.997E+01 0.285E+03 0.149E+01 -.153E+01 0.561E+01 -.845E-03 -.653E-03 0.143E-02 0.503E+01 0.187E+01 0.993E+03 -.658E+01 -.470E+01 -.999E+03 0.151E+01 0.280E+01 0.620E+01 0.160E-02 0.201E-02 -.372E-02 -.185E+03 0.106E+03 -.181E+03 0.220E+03 -.127E+03 0.170E+03 -.351E+02 0.212E+02 0.102E+02 0.147E-02 -.471E-03 0.166E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.176E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 0.920E-03 -.196E-02 -.349E-02 -.185E+03 0.106E+03 -.181E+03 0.220E+03 -.127E+03 0.170E+03 -.351E+02 0.212E+02 0.102E+02 0.147E-02 -.471E-03 0.166E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.176E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 0.920E-03 -.196E-02 -.349E-02 -.293E+02 -.936E+02 -.846E+03 0.329E+02 0.105E+03 0.878E+03 -.362E+01 -.117E+02 -.313E+02 0.157E-02 -.245E-03 0.867E-03 -.119E+02 0.232E+03 0.126E+04 0.142E+02 -.274E+03 -.129E+04 -.236E+01 0.418E+02 0.335E+02 0.969E-03 0.907E-03 -.149E-02 -.293E+02 -.936E+02 -.846E+03 0.329E+02 0.105E+03 0.878E+03 -.362E+01 -.117E+02 -.313E+02 0.157E-02 -.245E-03 0.867E-03 -.119E+02 0.232E+03 0.126E+04 0.142E+02 -.274E+03 -.129E+04 -.236E+01 0.418E+02 0.335E+02 0.969E-03 0.907E-03 -.149E-02 0.110E+02 -.193E+03 0.541E+02 -.139E+02 0.232E+03 -.866E+02 0.288E+01 -.390E+02 0.325E+02 0.450E-04 0.211E-02 0.312E-02 0.606E+02 0.991E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.530E+01 0.131E+02 -.294E+02 0.257E-03 0.227E-03 -.558E-03 0.110E+02 -.193E+03 0.541E+02 -.139E+02 0.232E+03 -.866E+02 0.288E+01 -.390E+02 0.325E+02 0.450E-04 0.211E-02 0.312E-02 0.606E+02 0.991E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.530E+01 0.131E+02 -.294E+02 0.257E-03 0.227E-03 -.558E-03 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.174E+03 0.250E+03 0.336E+02 0.274E+02 0.605E+01 0.151E-02 0.146E-02 0.232E-02 -.234E+03 -.102E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.343E+02 -.194E+02 0.763E+01 -.321E-02 -.200E-02 -.363E-02 0.173E+03 0.147E+03 -.256E+03 -.206E+03 -.174E+03 0.250E+03 0.336E+02 0.274E+02 0.605E+01 0.151E-02 0.146E-02 0.232E-02 -.234E+03 -.102E+03 0.104E+04 0.268E+03 0.121E+03 -.105E+04 -.343E+02 -.194E+02 0.763E+01 -.321E-02 -.200E-02 -.363E-02 -.103E+02 -.211E+02 0.212E+03 -.129E+01 0.200E+02 -.249E+03 0.116E+02 0.102E+01 0.375E+02 -.175E-02 -.117E-02 0.302E-02 0.163E+02 0.359E+02 0.591E+03 -.809E+01 -.472E+02 -.565E+03 -.819E+01 0.113E+02 -.265E+02 0.127E-02 -.228E-02 -.476E-02 -.103E+02 -.211E+02 0.212E+03 -.129E+01 0.200E+02 -.249E+03 0.116E+02 0.102E+01 0.375E+02 -.175E-02 -.117E-02 0.302E-02 0.163E+02 0.359E+02 0.591E+03 -.809E+01 -.472E+02 -.565E+03 -.819E+01 0.113E+02 -.265E+02 0.127E-02 -.228E-02 -.476E-02 -.385E+02 0.338E+02 0.799E+02 0.758E+02 -.404E+02 -.609E+02 -.373E+02 0.659E+01 -.191E+02 -.323E-02 0.286E-02 -.164E-03 0.490E+02 -.571E+02 0.753E+03 -.731E+02 0.657E+02 -.743E+03 0.241E+02 -.852E+01 -.997E+01 0.374E-03 -.156E-02 -.945E-03 -.385E+02 0.338E+02 0.799E+02 0.758E+02 -.404E+02 -.609E+02 -.373E+02 0.659E+01 -.191E+02 -.323E-02 0.286E-02 -.164E-03 0.490E+02 -.571E+02 0.753E+03 -.731E+02 0.657E+02 -.743E+03 0.241E+02 -.852E+01 -.997E+01 0.374E-03 -.156E-02 -.945E-03 0.553E+02 -.296E+02 0.174E+03 -.762E+02 0.409E+02 -.144E+03 0.209E+02 -.114E+02 -.301E+02 0.127E-02 -.205E-02 0.164E-02 -.591E+02 -.806E+01 0.514E+03 0.447E+02 -.599E+01 -.488E+03 0.144E+02 0.140E+02 -.254E+02 0.504E-03 0.145E-03 -.508E-02 0.553E+02 -.296E+02 0.174E+03 -.762E+02 0.409E+02 -.144E+03 0.209E+02 -.114E+02 -.301E+02 0.127E-02 -.205E-02 0.164E-02 -.591E+02 -.806E+01 0.514E+03 0.447E+02 -.599E+01 -.488E+03 0.144E+02 0.140E+02 -.254E+02 0.504E-03 0.145E-03 -.508E-02 0.714E+01 -.970E+00 -.746E+03 -.245E+02 0.214E+01 0.774E+03 0.174E+02 -.120E+01 -.273E+02 0.209E-03 -.211E-02 -.161E-02 0.217E+02 0.488E+01 -.108E+04 -.401E+02 0.136E+02 0.111E+04 0.184E+02 -.184E+02 -.272E+02 -.883E-03 -.103E-02 -.209E-02 0.714E+01 -.970E+00 -.746E+03 -.245E+02 0.214E+01 0.774E+03 0.174E+02 -.120E+01 -.273E+02 0.209E-03 -.211E-02 -.161E-02 0.217E+02 0.488E+01 -.108E+04 -.401E+02 0.136E+02 0.111E+04 0.184E+02 -.184E+02 -.272E+02 -.883E-03 -.103E-02 -.209E-02 0.192E+01 0.126E+01 -.795E+03 0.132E+02 0.138E+01 0.822E+03 -.152E+02 -.262E+01 -.268E+02 0.118E-02 0.659E-03 -.119E-02 -.321E+02 0.194E+02 -.107E+04 0.659E+02 -.110E+02 0.109E+04 -.338E+02 -.842E+01 -.193E+02 -.989E-03 0.237E-02 -.391E-02 0.192E+01 0.126E+01 -.795E+03 0.132E+02 0.138E+01 0.822E+03 -.152E+02 -.262E+01 -.268E+02 0.118E-02 0.659E-03 -.119E-02 -.321E+02 0.194E+02 -.107E+04 0.659E+02 -.110E+02 0.109E+04 -.338E+02 -.842E+01 -.193E+02 -.989E-03 0.237E-02 -.391E-02 -.275E+02 -.428E+02 -.110E+04 0.499E+02 0.534E+02 0.106E+04 -.223E+02 -.105E+02 0.344E+02 -.207E-03 0.103E-02 -.544E-02 0.412E+01 -.873E+01 -.413E+03 -.314E+01 0.197E+02 0.439E+03 -.941E+00 -.110E+02 -.261E+02 0.193E-02 0.197E-02 0.122E-02 -.275E+02 -.428E+02 -.110E+04 0.499E+02 0.534E+02 0.106E+04 -.223E+02 -.105E+02 0.344E+02 -.207E-03 0.103E-02 -.544E-02 0.412E+01 -.873E+01 -.413E+03 -.314E+01 0.197E+02 0.439E+03 -.941E+00 -.110E+02 -.261E+02 0.193E-02 0.197E-02 0.122E-02 0.127E+02 -.466E+02 -.298E+02 -.148E+02 0.523E+02 0.354E+02 0.211E+01 -.575E+01 -.562E+01 -.418E-04 0.308E-04 0.455E-03 0.124E+01 0.143E+02 0.176E+03 0.552E+00 -.173E+02 -.181E+03 -.181E+01 0.300E+01 0.486E+01 0.431E-04 -.815E-05 -.551E-03 0.127E+02 -.466E+02 -.298E+02 -.148E+02 0.523E+02 0.354E+02 0.211E+01 -.575E+01 -.562E+01 -.418E-04 0.308E-04 0.455E-03 0.124E+01 0.143E+02 0.176E+03 0.552E+00 -.173E+02 -.181E+03 -.181E+01 0.300E+01 0.486E+01 0.431E-04 -.815E-05 -.551E-03 -.474E+02 0.337E+02 -.187E+01 0.534E+02 -.384E+02 0.510E+01 -.590E+01 0.480E+01 -.320E+01 0.834E-04 -.428E-04 0.430E-03 0.391E+02 -.225E+02 0.130E+03 -.443E+02 0.276E+02 -.132E+03 0.519E+01 -.505E+01 0.187E+01 0.285E-04 0.252E-04 -.590E-03 -.474E+02 0.337E+02 -.187E+01 0.534E+02 -.384E+02 0.510E+01 -.590E+01 0.480E+01 -.320E+01 0.834E-04 -.428E-04 0.430E-03 0.391E+02 -.225E+02 0.130E+03 -.443E+02 0.276E+02 -.132E+03 0.519E+01 -.505E+01 0.187E+01 0.285E-04 0.252E-04 -.590E-03 0.523E+02 0.542E+02 0.482E+02 -.581E+02 -.597E+02 -.504E+02 0.583E+01 0.557E+01 0.219E+01 -.131E-03 0.976E-04 0.261E-03 -.363E+02 -.237E+02 0.115E+03 0.426E+02 0.274E+02 -.115E+03 -.623E+01 -.376E+01 -.425E+00 0.143E-04 0.843E-05 -.414E-03 0.523E+02 0.542E+02 0.482E+02 -.581E+02 -.597E+02 -.504E+02 0.583E+01 0.557E+01 0.219E+01 -.131E-03 0.976E-04 0.261E-03 -.363E+02 -.237E+02 0.115E+03 0.426E+02 0.274E+02 -.115E+03 -.623E+01 -.376E+01 -.425E+00 0.143E-04 0.843E-05 -.414E-03 0.309E+02 -.576E+02 0.277E+02 -.342E+02 0.648E+02 -.288E+02 0.332E+01 -.721E+01 0.116E+01 0.398E-04 -.138E-03 0.282E-03 -.979E+01 0.239E+02 0.191E+03 0.105E+02 -.296E+02 -.196E+03 -.720E+00 0.566E+01 0.464E+01 -.136E-04 -.337E-03 -.660E-03 0.309E+02 -.576E+02 0.277E+02 -.342E+02 0.648E+02 -.288E+02 0.332E+01 -.721E+01 0.116E+01 0.398E-04 -.138E-03 0.282E-03 -.979E+01 0.239E+02 0.191E+03 0.105E+02 -.296E+02 -.196E+03 -.720E+00 0.566E+01 0.464E+01 -.136E-04 -.337E-03 -.660E-03 -.678E+02 -.160E+02 0.707E+02 0.752E+02 0.169E+02 -.735E+02 -.740E+01 -.902E+00 0.278E+01 0.771E-06 -.131E-03 0.358E-04 -.162E+01 -.230E+01 0.160E+03 -.143E+01 0.278E+01 -.165E+03 0.308E+01 -.480E+00 0.456E+01 -.106E-03 0.563E-05 -.740E-03 -.678E+02 -.160E+02 0.707E+02 0.752E+02 0.169E+02 -.735E+02 -.740E+01 -.902E+00 0.278E+01 0.771E-06 -.131E-03 0.358E-04 -.162E+01 -.230E+01 0.160E+03 -.143E+01 0.278E+01 -.165E+03 0.308E+01 -.480E+00 0.456E+01 -.106E-03 0.563E-05 -.740E-03 0.301E+02 0.286E+02 0.825E+02 -.323E+02 -.326E+02 -.864E+02 0.224E+01 0.404E+01 0.391E+01 0.868E-04 -.963E-04 -.148E-03 -.606E+02 -.359E+02 0.111E+03 0.674E+02 0.400E+02 -.112E+03 -.680E+01 -.411E+01 0.142E+01 -.378E-04 -.303E-04 -.432E-03 0.301E+02 0.286E+02 0.825E+02 -.323E+02 -.326E+02 -.864E+02 0.224E+01 0.404E+01 0.391E+01 0.868E-04 -.963E-04 -.148E-03 -.606E+02 -.359E+02 0.111E+03 0.674E+02 0.400E+02 -.112E+03 -.680E+01 -.411E+01 0.142E+01 -.378E-04 -.303E-04 -.432E-03 0.416E+01 -.179E+02 -.424E+02 -.542E+01 0.219E+02 0.370E+02 0.127E+01 -.406E+01 0.542E+01 -.623E-04 -.357E-04 -.330E-05 0.159E+02 0.653E+02 -.153E+03 -.164E+02 -.727E+02 0.151E+03 0.547E+00 0.741E+01 0.204E+01 -.366E-04 0.769E-05 -.516E-03 0.416E+01 -.179E+02 -.424E+02 -.542E+01 0.219E+02 0.370E+02 0.127E+01 -.406E+01 0.542E+01 -.623E-04 -.357E-04 -.330E-05 0.159E+02 0.653E+02 -.153E+03 -.164E+02 -.727E+02 0.151E+03 0.547E+00 0.741E+01 0.204E+01 -.366E-04 0.769E-05 -.516E-03 -.492E+02 0.135E+02 -.100E+03 0.554E+02 -.173E+02 0.986E+02 -.615E+01 0.384E+01 0.151E+01 -.885E-04 0.315E-05 -.146E-03 -.488E+02 -.166E+02 -.143E+03 0.548E+02 0.189E+02 0.140E+03 -.597E+01 -.219E+01 0.346E+01 -.126E-03 -.493E-04 -.507E-03 -.492E+02 0.135E+02 -.100E+03 0.554E+02 -.173E+02 0.986E+02 -.615E+01 0.384E+01 0.151E+01 -.885E-04 0.315E-05 -.146E-03 -.488E+02 -.166E+02 -.143E+03 0.548E+02 0.189E+02 0.140E+03 -.597E+01 -.219E+01 0.346E+01 -.126E-03 -.493E-04 -.507E-03 0.427E+02 0.179E+02 -.109E+03 -.484E+02 -.219E+02 0.107E+03 0.563E+01 0.399E+01 0.150E+01 0.656E-04 0.216E-04 -.121E-03 0.706E+02 -.310E+02 -.183E+03 -.782E+02 0.345E+02 0.183E+03 0.754E+01 -.346E+01 0.157E-01 0.176E-03 0.641E-04 -.649E-03 0.427E+02 0.179E+02 -.109E+03 -.484E+02 -.219E+02 0.107E+03 0.563E+01 0.399E+01 0.150E+01 0.656E-04 0.216E-04 -.121E-03 0.706E+02 -.310E+02 -.183E+03 -.782E+02 0.345E+02 0.183E+03 0.754E+01 -.346E+01 0.157E-01 0.176E-03 0.641E-04 -.649E-03 -.339E+01 -.154E+02 -.499E+02 0.441E+01 0.193E+02 0.446E+02 -.104E+01 -.393E+01 0.527E+01 0.455E-04 0.135E-04 0.122E-03 -.621E+00 0.551E+02 -.136E+03 -.433E+00 -.616E+02 0.133E+03 0.105E+01 0.644E+01 0.349E+01 0.139E-04 0.265E-04 -.610E-03 -.339E+01 -.154E+02 -.499E+02 0.441E+01 0.193E+02 0.446E+02 -.104E+01 -.393E+01 0.527E+01 0.455E-04 0.135E-04 0.122E-03 -.621E+00 0.551E+02 -.136E+03 -.433E+00 -.616E+02 0.133E+03 0.105E+01 0.644E+01 0.349E+01 0.139E-04 0.265E-04 -.610E-03 0.676E+02 -.434E+02 -.215E+03 -.744E+02 0.476E+02 0.218E+03 0.678E+01 -.419E+01 -.278E+01 -.875E-04 0.275E-04 -.601E-03 0.373E+02 0.521E+01 -.472E+01 -.438E+02 -.631E+01 0.537E+00 0.657E+01 0.108E+01 0.418E+01 -.505E-04 0.721E-05 0.341E-03 0.676E+02 -.434E+02 -.215E+03 -.744E+02 0.476E+02 0.218E+03 0.678E+01 -.419E+01 -.278E+01 -.875E-04 0.275E-04 -.601E-03 0.373E+02 0.521E+01 -.472E+01 -.438E+02 -.631E+01 0.537E+00 0.657E+01 0.108E+01 0.418E+01 -.505E-04 0.721E-05 0.341E-03 -.253E+02 0.519E+02 -.243E+03 0.278E+02 -.576E+02 0.249E+03 -.249E+01 0.570E+01 -.568E+01 0.130E-03 -.130E-03 -.430E-03 -.326E+02 0.201E+02 -.682E+01 0.388E+02 -.226E+02 0.288E+01 -.627E+01 0.248E+01 0.394E+01 0.112E-03 0.484E-04 0.434E-03 -.253E+02 0.519E+02 -.243E+03 0.278E+02 -.576E+02 0.249E+03 -.249E+01 0.570E+01 -.568E+01 0.130E-03 -.130E-03 -.430E-03 -.326E+02 0.201E+02 -.682E+01 0.388E+02 -.226E+02 0.288E+01 -.627E+01 0.248E+01 0.394E+01 0.112E-03 0.484E-04 0.434E-03 ----------------------------------------------------------------------------------------------- 0.160E+02 0.436E+02 0.129E+03 0.102E-11 -.327E-12 -.187E-11 -.160E+02 -.436E+02 -.129E+03 0.808E-02 -.604E-03 -.576E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20868 -0.10410 15.12436 -0.028490 0.015938 0.004101 3.39656 4.84620 15.12436 -0.028490 0.015938 0.004101 6.97385 9.12239 21.19407 -0.004140 -0.021149 0.030923 3.36862 4.17209 21.19407 -0.004140 -0.021149 0.030923 3.20993 8.18218 18.95869 -0.036571 0.011081 0.019460 3.81859 1.55342 12.61994 -0.034616 -0.027563 0.031327 6.81517 3.23188 18.95869 -0.036571 0.011081 0.019460 0.21336 6.50371 12.61994 -0.034616 -0.027563 0.031327 0.85336 2.44270 18.73945 0.017803 -0.015266 -0.008736 6.33182 7.45364 12.32924 0.009758 0.034125 -0.004934 4.45860 7.39300 18.73945 0.017803 -0.015266 -0.008736 2.72659 2.50334 12.32924 0.009758 0.034125 -0.004934 3.30566 8.78708 20.39622 0.013435 -0.021231 0.006780 3.88435 0.40795 11.74736 0.012956 0.007577 -0.040673 6.91089 3.83678 20.39622 0.013435 -0.021231 0.006780 0.27912 5.35824 11.74736 0.012956 0.007577 -0.040673 3.06656 9.27908 18.02930 -0.005757 -0.005329 -0.005668 3.58502 1.01316 14.08553 0.019520 0.008204 0.024196 6.67179 4.32879 18.02930 -0.005757 -0.005329 -0.005668 -0.02021 5.96345 14.08553 0.019520 0.008204 0.024196 2.05763 7.24773 18.96181 0.009544 0.009767 0.001292 5.13090 2.30739 12.69311 -0.026999 -0.001967 -0.003342 5.66287 2.29744 18.96181 0.009544 0.009767 0.001292 1.52566 7.25768 12.69311 -0.026999 -0.001967 -0.003342 1.18713 0.68240 16.47939 0.000039 -0.000472 0.016576 5.39356 8.84427 14.24330 0.022617 0.003471 0.018491 4.79237 5.63269 16.47939 0.000039 -0.000472 0.016576 1.78833 3.89397 14.24330 0.022617 0.003471 0.018491 1.91505 5.15096 16.70667 0.024511 -0.018936 -0.023655 4.85904 4.66045 13.81856 0.057404 0.046124 -0.007470 5.52028 0.20066 16.70667 0.024511 -0.018936 -0.023655 1.25381 9.61075 13.81856 0.057404 0.046124 -0.007470 0.52452 7.76289 15.87090 -0.016916 -0.015390 0.009962 6.64785 1.92697 14.67385 0.012675 -0.017271 -0.000750 4.12975 2.81259 15.87090 -0.016916 -0.015390 0.009962 3.04261 6.87726 14.67385 0.012675 -0.017271 -0.000750 1.26084 0.63580 20.60116 -0.028738 -0.048011 -0.013927 1.31041 7.90124 21.94240 0.023398 -0.004484 0.007257 4.86608 5.58610 20.60116 -0.028738 -0.048011 -0.013927 4.91565 2.95094 21.94240 0.023398 -0.004484 0.007257 1.77195 5.43961 20.78319 -0.007500 0.006023 -0.013123 1.94933 2.82674 22.08898 0.047718 0.003478 -0.019393 5.37718 0.48931 20.78319 -0.007500 0.006023 -0.013123 5.55456 7.77704 22.08898 0.047718 0.003478 -0.019393 3.46753 5.07960 23.12989 0.011695 0.012438 0.014808 3.26865 3.26129 19.42970 0.045720 0.011220 -0.069822 7.07276 0.12931 23.12989 0.011695 0.012438 0.014808 6.87388 8.21158 19.42970 0.045720 0.011220 -0.069822 0.95145 1.34296 17.15547 -0.018128 0.019601 -0.003847 5.71116 8.32865 13.40213 -0.008881 -0.019237 0.002871 4.55669 6.29325 17.15547 -0.018128 0.019601 -0.003847 2.10592 3.37835 13.40213 -0.008881 -0.019237 0.002871 1.88084 0.12324 16.88056 -0.002665 0.000644 0.002678 4.70748 9.52134 13.98236 -0.002771 -0.019822 -0.010616 5.48608 5.07353 16.88056 -0.002665 0.000644 0.002678 1.10224 4.57104 13.98236 -0.002771 -0.019822 -0.010616 1.22194 4.51526 16.44704 -0.005124 0.011742 -0.011555 5.72129 5.16495 13.87120 -0.021638 0.004292 0.015164 4.82717 9.46555 16.44704 -0.005124 0.011742 -0.011555 2.11605 0.21465 13.87120 -0.021638 0.004292 0.015164 1.48913 6.02695 16.55518 -0.001107 0.029374 0.037429 4.97142 3.88386 13.19831 -0.000785 -0.029882 -0.031704 5.09436 1.07666 16.55518 -0.001107 0.029374 0.037429 1.36618 8.83415 13.19831 -0.000785 -0.029882 -0.031704 1.44160 7.87049 15.52246 0.025470 -0.005338 -0.005645 6.06355 2.03178 13.81034 0.014711 -0.007128 0.012062 5.04683 2.92019 15.52246 0.025470 -0.005338 -0.005645 2.45831 6.98207 13.81034 0.014711 -0.007128 0.012062 0.16925 7.07070 15.18373 -0.026246 -0.009412 -0.029453 0.26338 2.42802 14.49024 0.008865 -0.014824 -0.008099 3.77448 2.12041 15.18373 -0.026246 -0.009412 -0.029453 3.86862 7.37832 14.49024 0.008865 -0.014824 -0.008099 1.08243 1.23108 19.79989 -0.006859 -0.023286 0.030436 1.24738 6.94939 21.66775 -0.001095 0.037489 -0.010460 4.68767 6.18137 19.79989 -0.006859 -0.023286 0.030436 4.85262 1.99909 21.66775 -0.001095 0.037489 -0.010460 2.08802 0.11707 20.38636 -0.021707 -0.011280 0.026378 2.13577 8.19365 21.45069 -0.024937 0.019951 -0.002681 5.69326 5.06737 20.38636 -0.021707 -0.011280 0.026378 5.74101 3.24335 21.45069 -0.024937 0.019951 -0.002681 0.97072 4.87141 20.55866 -0.028400 0.001422 -0.020247 1.05978 3.22635 22.08025 -0.015012 0.008198 -0.070052 4.57595 -0.07889 20.55866 -0.028400 0.001422 -0.020247 4.66501 8.17665 22.08025 -0.015012 0.008198 -0.070052 1.92413 6.04370 19.97569 -0.007014 0.000494 0.024789 1.79104 1.96381 21.60663 0.015678 0.004909 0.000592 5.52936 1.09340 19.97569 -0.007014 0.000494 0.024789 5.39627 6.91411 21.60663 0.015678 0.004909 0.000592 2.68345 5.54212 23.47063 0.002292 0.021454 0.022255 2.44693 3.12029 18.89960 0.017625 -0.007333 0.037037 6.28869 0.59182 23.47063 0.002292 0.021454 0.022255 6.05216 8.07059 18.89960 0.017625 -0.007333 0.037037 0.12518 -0.52282 23.80340 -0.015840 0.005915 -0.008888 0.45339 7.89400 18.92486 -0.015497 0.009679 0.027872 3.73042 4.42747 23.80340 -0.015840 0.005915 -0.008888 4.05862 2.94370 18.92486 -0.015497 0.009679 0.027872 ----------------------------------------------------------------------------------- total drift: -0.000232 0.000839 0.005105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6495470661 eV energy without entropy= -504.6447535551 energy(sigma->0) = -504.64715031 d Force = 0.1988006E-02[ 0.165E-02, 0.233E-02] d Energy = 0.1983763E-02 0.424E-05 d Force = 0.4076446E+01[ 0.408E+01, 0.407E+01] d Ewald = 0.4076447E+01-0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001984 1 .order -0.001988 -0.002331 -0.001645 (g-gl).g = 0.101E-01 g.g = 0.971E-02 gl.gl = 0.188E-01 g(Force) = 0.971E-02 g(Stress)= 0.000E+00 ortho = 0.404E-03 gamma = 0.53836 trial = 0.23485 opt step = 0.79812 (harmonic = 0.79812) maximal distance =0.00748135 next E = -504.651524 (d E = -0.00396) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4468194E-02 (-0.2834746E+00) number of electron 320.0000012 magnetization augmentation part 24.2877104 magnetization free energy = -0.499352217756E+03 energy without entropy= -0.499348671987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5392911E-02 (-0.6063021E-02) number of electron 320.0000012 magnetization augmentation part 24.2842439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 1.0323 free energy = -0.499357610667E+03 energy without entropy= -0.499352464117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2987844E-03 (-0.1411415E-03) number of electron 320.0000012 magnetization augmentation part 24.2888698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 0.9636 1.5842 free energy = -0.499357311883E+03 energy without entropy= -0.499353794395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3107212E-04 (-0.7541457E-04) number of electron 320.0000012 magnetization augmentation part 24.2831804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 2.0477 0.9770 0.5729 free energy = -0.499357280811E+03 energy without entropy= -0.499351548720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5699587E-04 (-0.2768339E-04) number of electron 320.0000012 magnetization augmentation part 24.2875958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.2618 1.0705 1.0705 0.4936 free energy = -0.499357223815E+03 energy without entropy= -0.499353184143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6336955E-05 (-0.7400188E-05) number of electron 320.0000012 magnetization augmentation part 24.2875958 magnetization free energy = -0.499357217478E+03 energy without entropy= -0.499352797929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5639 2 -41.5639 3 -44.6488 4 -44.6488 5 -99.9941 6 -95.9337 7 -99.9941 8 -95.9337 9 -79.7796 10 -75.5886 11 -79.7796 12 -75.5886 13 -80.0370 14 -75.2277 15 -80.0370 16 -75.2277 17 -79.3095 18 -76.0632 19 -79.3095 20 -76.0632 21 -79.6829 22 -75.8737 23 -79.6829 24 -75.8737 25 -78.4434 26 -77.0191 27 -78.4434 28 -77.0191 29 -78.4751 30 -76.5605 31 -78.4751 32 -76.5605 33 -77.5010 34 -77.2495 35 -77.5010 36 -77.2495 37 -80.7112 38 -80.7161 39 -80.7112 40 -80.7161 41 -80.6355 42 -80.8119 43 -80.6355 44 -80.8119 45 -81.7487 46 -79.9199 47 -81.7487 48 -79.9199 49 -42.3889 50 -39.4301 51 -42.3889 52 -39.4301 53 -42.2153 54 -40.3070 55 -42.2153 56 -40.3070 57 -42.3510 58 -39.7848 59 -42.3510 60 -39.7848 61 -41.9722 62 -39.6744 63 -41.9722 64 -39.6744 65 -41.2899 66 -39.6004 67 -41.2899 68 -39.6004 69 -39.9985 70 -40.9861 71 -39.9985 72 -40.9861 73 -43.5857 74 -44.2122 75 -43.5857 76 -44.2122 77 -43.9897 78 -43.9600 79 -43.9897 80 -43.9600 81 -43.7739 82 -44.8028 83 -43.7739 84 -44.8028 85 -43.4495 86 -43.9662 87 -43.4495 88 -43.9662 89 -45.6476 90 -43.2659 91 -45.6476 92 -43.2659 93 -45.5226 94 -43.2040 95 -45.5226 96 -43.2040 E-fermi : -1.7605 XC(G=0): -4.2740 alpha+bet : -3.1374 Fermi energy: -1.7604872204 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4370 2.00000 2 -28.4190 2.00000 3 -26.4539 2.00000 4 -26.4456 2.00000 5 -25.7067 2.00000 6 -25.6357 2.00000 7 -25.5138 2.00000 8 -25.4634 2.00000 9 -25.3780 2.00000 10 -25.1799 2.00000 11 -25.0534 2.00000 12 -25.0406 2.00000 13 -24.5903 2.00000 14 -24.5862 2.00000 15 -24.3463 2.00000 16 -24.3248 2.00000 17 -24.2907 2.00000 18 -24.2611 2.00000 19 -24.2513 2.00000 20 -24.2490 2.00000 21 -24.0690 2.00000 22 -23.9649 2.00000 23 -23.2659 2.00000 24 -23.2391 2.00000 25 -23.1561 2.00000 26 -23.1530 2.00000 27 -22.1313 2.00000 28 -22.1307 2.00000 29 -21.7652 2.00000 30 -21.7597 2.00000 31 -21.5484 2.00000 32 -21.4674 2.00000 33 -21.2171 2.00000 34 -21.1177 2.00000 35 -20.2932 2.00000 36 -20.2467 2.00000 37 -20.2101 2.00000 38 -20.1737 2.00000 39 -19.9873 2.00000 40 -19.9139 2.00000 41 -14.7647 2.00000 42 -14.3520 2.00000 43 -14.3094 2.00000 44 -14.3022 2.00000 45 -13.7971 2.00000 46 -13.6648 2.00000 47 -13.3584 2.00000 48 -13.2413 2.00000 49 -13.0775 2.00000 50 -12.9531 2.00000 51 -12.9016 2.00000 52 -12.7733 2.00000 53 -12.7046 2.00000 54 -12.6064 2.00000 55 -12.0271 2.00000 56 -11.8190 2.00000 57 -11.6475 2.00000 58 -11.5386 2.00000 59 -11.5240 2.00000 60 -11.3750 2.00000 61 -11.3157 2.00000 62 -11.1313 2.00000 63 -10.9865 2.00000 64 -10.9087 2.00000 65 -10.8020 2.00000 66 -10.7714 2.00000 67 -10.6778 2.00000 68 -10.5981 2.00000 69 -10.4990 2.00000 70 -10.4823 2.00000 71 -10.3640 2.00000 72 -10.1837 2.00000 73 -10.0856 2.00000 74 -10.0159 2.00000 75 -10.0082 2.00000 76 -9.9649 2.00000 77 -9.9043 2.00000 78 -9.7316 2.00000 79 -9.7224 2.00000 80 -9.7198 2.00000 81 -9.6564 2.00000 82 -9.5751 2.00000 83 -9.5181 2.00000 84 -9.3760 2.00000 85 -9.1239 2.00000 86 -8.8263 2.00000 87 -8.6556 2.00000 88 -8.6383 2.00000 89 -8.5369 2.00000 90 -8.4295 2.00000 91 -8.4239 2.00000 92 -8.3702 2.00000 93 -8.3627 2.00000 94 -8.3036 2.00000 95 -8.1321 2.00000 96 -8.1089 2.00000 97 -8.0782 2.00000 98 -8.0134 2.00000 99 -7.9566 2.00000 100 -7.9184 2.00000 101 -7.8997 2.00000 102 -7.8564 2.00000 103 -7.8136 2.00000 104 -7.7744 2.00000 105 -7.7738 2.00000 106 -7.7549 2.00000 107 -7.7001 2.00000 108 -7.6597 2.00000 109 -7.6537 2.00000 110 -7.5950 2.00000 111 -7.5636 2.00000 112 -7.4491 2.00000 113 -7.4104 2.00000 114 -7.2377 2.00000 115 -7.0454 2.00000 116 -6.8795 2.00000 117 -6.8137 2.00000 118 -6.7367 2.00000 119 -6.7047 2.00000 120 -6.6982 2.00000 121 -6.6571 2.00000 122 -6.6428 2.00000 123 -6.4361 2.00000 124 -6.4126 2.00000 125 -6.2379 2.00000 126 -6.2225 2.00000 127 -6.1223 2.00000 128 -6.0970 2.00000 129 -6.0604 2.00000 130 -5.9687 2.00000 131 -5.9621 2.00000 132 -5.9065 2.00000 133 -5.3328 2.00000 134 -5.3050 2.00000 135 -5.2727 2.00000 136 -5.1907 2.00000 137 -4.9925 2.00000 138 -4.9380 2.00000 139 -4.8014 2.00000 140 -4.6840 2.00000 141 -4.4633 2.00000 142 -4.4165 2.00000 143 -4.3358 2.00000 144 -4.2195 2.00000 145 -4.1853 2.00000 146 -4.0736 2.00000 147 -3.8610 2.00000 148 -3.8396 2.00000 149 -3.7223 2.00000 150 -3.7036 2.00000 151 -3.6129 2.00000 152 -3.5809 2.00000 153 -3.4671 2.00000 154 -3.3564 2.00000 155 -2.3793 2.00000 156 -2.3190 2.00000 157 -2.1597 2.00000 158 -2.0581 2.00000 159 -1.8601 1.99516 160 -1.8305 1.95228 161 -1.7114 0.16531 162 -0.5149 0.00000 163 -0.0626 0.00000 164 0.1409 0.00000 165 0.6960 0.00000 166 1.0743 0.00000 167 1.4592 0.00000 168 1.6937 0.00000 169 1.8225 0.00000 170 1.9004 0.00000 171 1.9758 0.00000 172 2.1608 0.00000 173 2.4353 0.00000 174 2.4780 0.00000 175 2.7084 0.00000 176 2.7112 0.00000 177 2.8265 0.00000 178 2.8933 0.00000 179 2.9110 0.00000 180 3.0036 0.00000 181 3.0124 0.00000 182 3.1064 0.00000 183 3.1663 0.00000 184 3.2093 0.00000 185 3.2756 0.00000 186 3.4637 0.00000 187 3.5113 0.00000 188 3.6861 0.00000 189 3.7025 0.00000 190 3.7797 0.00000 191 3.8576 0.00000 192 3.9477 0.00000 193 4.0044 0.00000 194 4.1518 0.00000 195 4.1746 0.00000 196 4.2192 0.00000 197 4.3312 0.00000 198 4.3423 0.00000 199 4.4908 0.00000 200 4.5088 0.00000 201 4.6846 0.00000 202 4.7632 0.00000 203 4.9055 0.00000 204 4.9634 0.00000 205 5.0703 0.00000 206 5.1565 0.00000 207 5.1929 0.00000 208 5.2401 0.00000 209 5.2894 0.00000 210 5.3364 0.00000 211 5.3715 0.00000 212 5.4428 0.00000 213 5.5228 0.00000 214 5.5858 0.00000 215 5.6542 0.00000 216 5.6641 0.00000 217 5.7337 0.00000 218 5.7759 0.00000 219 5.7770 0.00000 220 5.8792 0.00000 221 5.9262 0.00000 222 5.9459 0.00000 223 5.9746 0.00000 224 6.0538 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4302 2.00000 2 -28.4212 2.00000 3 -26.4516 2.00000 4 -26.4474 2.00000 5 -25.6914 2.00000 6 -25.6561 2.00000 7 -25.5050 2.00000 8 -25.4790 2.00000 9 -25.3301 2.00000 10 -25.2293 2.00000 11 -25.0621 2.00000 12 -25.0553 2.00000 13 -24.6527 2.00000 14 -24.6386 2.00000 15 -24.3402 2.00000 16 -24.3294 2.00000 17 -24.3251 2.00000 18 -24.3124 2.00000 19 -24.1494 2.00000 20 -24.1233 2.00000 21 -24.0383 2.00000 22 -23.9667 2.00000 23 -23.2626 2.00000 24 -23.2494 2.00000 25 -23.1529 2.00000 26 -23.1518 2.00000 27 -22.1284 2.00000 28 -22.1278 2.00000 29 -21.7914 2.00000 30 -21.7910 2.00000 31 -21.5055 2.00000 32 -21.4644 2.00000 33 -21.1859 2.00000 34 -21.1391 2.00000 35 -20.2747 2.00000 36 -20.2488 2.00000 37 -20.2164 2.00000 38 -20.2008 2.00000 39 -19.9628 2.00000 40 -19.9264 2.00000 41 -14.7503 2.00000 42 -14.5702 2.00000 43 -14.3162 2.00000 44 -14.3070 2.00000 45 -13.7971 2.00000 46 -13.7146 2.00000 47 -13.2983 2.00000 48 -13.2494 2.00000 49 -13.0753 2.00000 50 -13.0264 2.00000 51 -12.9672 2.00000 52 -12.8838 2.00000 53 -12.6509 2.00000 54 -12.4896 2.00000 55 -11.9465 2.00000 56 -11.8842 2.00000 57 -11.5414 2.00000 58 -11.4897 2.00000 59 -11.3707 2.00000 60 -11.2756 2.00000 61 -11.2264 2.00000 62 -11.1269 2.00000 63 -10.9462 2.00000 64 -10.9085 2.00000 65 -10.7663 2.00000 66 -10.6931 2.00000 67 -10.6917 2.00000 68 -10.6856 2.00000 69 -10.5455 2.00000 70 -10.5319 2.00000 71 -10.2688 2.00000 72 -10.1584 2.00000 73 -10.1173 2.00000 74 -10.0170 2.00000 75 -9.9714 2.00000 76 -9.9352 2.00000 77 -9.9162 2.00000 78 -9.8948 2.00000 79 -9.7083 2.00000 80 -9.6900 2.00000 81 -9.6555 2.00000 82 -9.5720 2.00000 83 -9.4662 2.00000 84 -9.3605 2.00000 85 -9.0629 2.00000 86 -8.8208 2.00000 87 -8.7646 2.00000 88 -8.6580 2.00000 89 -8.5355 2.00000 90 -8.4516 2.00000 91 -8.4345 2.00000 92 -8.4237 2.00000 93 -8.2849 2.00000 94 -8.2574 2.00000 95 -8.1029 2.00000 96 -8.0760 2.00000 97 -8.0586 2.00000 98 -8.0389 2.00000 99 -8.0311 2.00000 100 -8.0107 2.00000 101 -7.9538 2.00000 102 -7.9492 2.00000 103 -7.8622 2.00000 104 -7.8208 2.00000 105 -7.7446 2.00000 106 -7.7087 2.00000 107 -7.6596 2.00000 108 -7.6407 2.00000 109 -7.5964 2.00000 110 -7.5742 2.00000 111 -7.5516 2.00000 112 -7.4601 2.00000 113 -7.4051 2.00000 114 -7.3810 2.00000 115 -6.9795 2.00000 116 -6.9461 2.00000 117 -6.7973 2.00000 118 -6.7615 2.00000 119 -6.7177 2.00000 120 -6.7173 2.00000 121 -6.6323 2.00000 122 -6.5914 2.00000 123 -6.3511 2.00000 124 -6.3331 2.00000 125 -6.2578 2.00000 126 -6.2544 2.00000 127 -6.2079 2.00000 128 -6.0965 2.00000 129 -6.0651 2.00000 130 -6.0559 2.00000 131 -6.0096 2.00000 132 -5.9892 2.00000 133 -5.3563 2.00000 134 -5.3183 2.00000 135 -5.2695 2.00000 136 -5.1988 2.00000 137 -4.9701 2.00000 138 -4.9365 2.00000 139 -4.7896 2.00000 140 -4.7325 2.00000 141 -4.4477 2.00000 142 -4.4374 2.00000 143 -4.2782 2.00000 144 -4.2352 2.00000 145 -4.1887 2.00000 146 -4.1468 2.00000 147 -3.8683 2.00000 148 -3.8624 2.00000 149 -3.6932 2.00000 150 -3.6891 2.00000 151 -3.6145 2.00000 152 -3.6071 2.00000 153 -3.4269 2.00000 154 -3.3724 2.00000 155 -2.3525 2.00000 156 -2.3238 2.00000 157 -2.1304 2.00000 158 -2.0803 2.00000 159 -1.8599 1.99506 160 -1.8456 1.98389 161 -1.3597 0.00000 162 -0.6201 0.00000 163 0.1353 0.00000 164 0.2314 0.00000 165 0.5347 0.00000 166 0.9776 0.00000 167 1.3039 0.00000 168 1.5194 0.00000 169 1.6804 0.00000 170 1.8186 0.00000 171 2.1165 0.00000 172 2.2895 0.00000 173 2.4093 0.00000 174 2.4679 0.00000 175 2.6005 0.00000 176 2.6980 0.00000 177 2.7518 0.00000 178 2.8829 0.00000 179 3.0558 0.00000 180 3.1045 0.00000 181 3.1706 0.00000 182 3.1834 0.00000 183 3.3015 0.00000 184 3.3293 0.00000 185 3.3380 0.00000 186 3.4292 0.00000 187 3.4436 0.00000 188 3.6468 0.00000 189 3.7408 0.00000 190 3.7855 0.00000 191 3.8677 0.00000 192 4.0385 0.00000 193 4.0584 0.00000 194 4.1419 0.00000 195 4.1544 0.00000 196 4.3859 0.00000 197 4.4464 0.00000 198 4.5191 0.00000 199 4.5596 0.00000 200 4.6597 0.00000 201 4.7451 0.00000 202 4.7551 0.00000 203 4.8297 0.00000 204 4.8961 0.00000 205 4.9099 0.00000 206 4.9987 0.00000 207 5.0781 0.00000 208 5.1589 0.00000 209 5.1967 0.00000 210 5.3637 0.00000 211 5.3925 0.00000 212 5.4558 0.00000 213 5.4790 0.00000 214 5.5327 0.00000 215 5.6006 0.00000 216 5.6201 0.00000 217 5.6713 0.00000 218 5.7855 0.00000 219 5.7983 0.00000 220 5.8633 0.00000 221 5.9302 0.00000 222 5.9469 0.00000 223 5.9925 0.00000 224 6.0159 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4281 2.00000 2 -28.4281 2.00000 3 -26.4497 2.00000 4 -26.4497 2.00000 5 -25.6653 2.00000 6 -25.6653 2.00000 7 -25.5303 2.00000 8 -25.5303 2.00000 9 -25.2145 2.00000 10 -25.2145 2.00000 11 -25.0800 2.00000 12 -25.0800 2.00000 13 -24.5876 2.00000 14 -24.5876 2.00000 15 -24.3356 2.00000 16 -24.3356 2.00000 17 -24.2770 2.00000 18 -24.2770 2.00000 19 -24.2493 2.00000 20 -24.2493 2.00000 21 -24.0125 2.00000 22 -24.0125 2.00000 23 -23.2530 2.00000 24 -23.2530 2.00000 25 -23.1546 2.00000 26 -23.1546 2.00000 27 -22.1311 2.00000 28 -22.1311 2.00000 29 -21.7635 2.00000 30 -21.7635 2.00000 31 -21.5061 2.00000 32 -21.5061 2.00000 33 -21.1710 2.00000 34 -21.1710 2.00000 35 -20.2667 2.00000 36 -20.2667 2.00000 37 -20.1915 2.00000 38 -20.1915 2.00000 39 -19.9512 2.00000 40 -19.9512 2.00000 41 -14.6100 2.00000 42 -14.6100 2.00000 43 -14.3124 2.00000 44 -14.3124 2.00000 45 -13.5460 2.00000 46 -13.5460 2.00000 47 -13.3995 2.00000 48 -13.3995 2.00000 49 -13.0204 2.00000 50 -13.0204 2.00000 51 -12.8550 2.00000 52 -12.8550 2.00000 53 -12.7262 2.00000 54 -12.7262 2.00000 55 -11.8380 2.00000 56 -11.8380 2.00000 57 -11.5815 2.00000 58 -11.5815 2.00000 59 -11.4207 2.00000 60 -11.4207 2.00000 61 -11.2904 2.00000 62 -11.2904 2.00000 63 -10.8997 2.00000 64 -10.8997 2.00000 65 -10.7486 2.00000 66 -10.7486 2.00000 67 -10.6819 2.00000 68 -10.6819 2.00000 69 -10.6300 2.00000 70 -10.6300 2.00000 71 -10.2337 2.00000 72 -10.2337 2.00000 73 -10.0178 2.00000 74 -10.0178 2.00000 75 -9.9442 2.00000 76 -9.9442 2.00000 77 -9.7945 2.00000 78 -9.7945 2.00000 79 -9.7264 2.00000 80 -9.7264 2.00000 81 -9.6442 2.00000 82 -9.6442 2.00000 83 -9.4712 2.00000 84 -9.4712 2.00000 85 -8.9262 2.00000 86 -8.9262 2.00000 87 -8.6482 2.00000 88 -8.6482 2.00000 89 -8.5019 2.00000 90 -8.5019 2.00000 91 -8.3895 2.00000 92 -8.3895 2.00000 93 -8.3662 2.00000 94 -8.3662 2.00000 95 -8.1081 2.00000 96 -8.1081 2.00000 97 -8.0325 2.00000 98 -8.0325 2.00000 99 -7.9738 2.00000 100 -7.9738 2.00000 101 -7.9009 2.00000 102 -7.9009 2.00000 103 -7.7907 2.00000 104 -7.7907 2.00000 105 -7.7234 2.00000 106 -7.7234 2.00000 107 -7.6631 2.00000 108 -7.6631 2.00000 109 -7.5839 2.00000 110 -7.5839 2.00000 111 -7.4682 2.00000 112 -7.4682 2.00000 113 -7.3815 2.00000 114 -7.3815 2.00000 115 -7.0241 2.00000 116 -7.0241 2.00000 117 -6.8078 2.00000 118 -6.8078 2.00000 119 -6.7500 2.00000 120 -6.7500 2.00000 121 -6.5931 2.00000 122 -6.5931 2.00000 123 -6.3832 2.00000 124 -6.3832 2.00000 125 -6.1938 2.00000 126 -6.1938 2.00000 127 -6.1008 2.00000 128 -6.1008 2.00000 129 -6.0564 2.00000 130 -6.0564 2.00000 131 -5.9376 2.00000 132 -5.9376 2.00000 133 -5.2844 2.00000 134 -5.2844 2.00000 135 -5.2398 2.00000 136 -5.2398 2.00000 137 -4.9738 2.00000 138 -4.9738 2.00000 139 -4.7360 2.00000 140 -4.7360 2.00000 141 -4.4279 2.00000 142 -4.4279 2.00000 143 -4.2570 2.00000 144 -4.2570 2.00000 145 -4.1775 2.00000 146 -4.1775 2.00000 147 -3.8607 2.00000 148 -3.8607 2.00000 149 -3.6852 2.00000 150 -3.6852 2.00000 151 -3.6284 2.00000 152 -3.6284 2.00000 153 -3.4030 2.00000 154 -3.4030 2.00000 155 -2.3419 2.00000 156 -2.3419 2.00000 157 -2.1082 2.00000 158 -2.1082 2.00000 159 -1.8502 1.98887 160 -1.8502 1.98887 161 -1.3020 0.00000 162 -1.3020 0.00000 163 0.3071 0.00000 164 0.3071 0.00000 165 1.1180 0.00000 166 1.1180 0.00000 167 1.2838 0.00000 168 1.2838 0.00000 169 1.7407 0.00000 170 1.7407 0.00000 171 2.0347 0.00000 172 2.0347 0.00000 173 2.4491 0.00000 174 2.4491 0.00000 175 2.6622 0.00000 176 2.6622 0.00000 177 2.9047 0.00000 178 2.9047 0.00000 179 3.0463 0.00000 180 3.0463 0.00000 181 3.1238 0.00000 182 3.1238 0.00000 183 3.2688 0.00000 184 3.2688 0.00000 185 3.3109 0.00000 186 3.3109 0.00000 187 3.5620 0.00000 188 3.5620 0.00000 189 3.7154 0.00000 190 3.7154 0.00000 191 3.9395 0.00000 192 3.9395 0.00000 193 4.2289 0.00000 194 4.2289 0.00000 195 4.3348 0.00000 196 4.3348 0.00000 197 4.4604 0.00000 198 4.4604 0.00000 199 4.5607 0.00000 200 4.5607 0.00000 201 4.7185 0.00000 202 4.7185 0.00000 203 4.8591 0.00000 204 4.8591 0.00000 205 4.9444 0.00000 206 4.9444 0.00000 207 5.0750 0.00000 208 5.0750 0.00000 209 5.1274 0.00000 210 5.1274 0.00000 211 5.3729 0.00000 212 5.3729 0.00000 213 5.4677 0.00000 214 5.4677 0.00000 215 5.5759 0.00000 216 5.5759 0.00000 217 5.6863 0.00000 218 5.6863 0.00000 219 5.7358 0.00000 220 5.7358 0.00000 221 5.8365 0.00000 222 5.8365 0.00000 223 5.9170 0.00000 224 5.9170 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4263 2.00000 2 -28.4251 2.00000 3 -26.4495 2.00000 4 -26.4494 2.00000 5 -25.6648 2.00000 6 -25.6523 2.00000 7 -25.5480 2.00000 8 -25.5361 2.00000 9 -25.2139 2.00000 10 -25.1979 2.00000 11 -25.1249 2.00000 12 -25.0631 2.00000 13 -24.6589 2.00000 14 -24.6492 2.00000 15 -24.3352 2.00000 16 -24.3344 2.00000 17 -24.3205 2.00000 18 -24.3134 2.00000 19 -24.1464 2.00000 20 -24.1265 2.00000 21 -24.0185 2.00000 22 -23.9804 2.00000 23 -23.2616 2.00000 24 -23.2497 2.00000 25 -23.1534 2.00000 26 -23.1523 2.00000 27 -22.1290 2.00000 28 -22.1272 2.00000 29 -21.7986 2.00000 30 -21.7887 2.00000 31 -21.4955 2.00000 32 -21.4623 2.00000 33 -21.1918 2.00000 34 -21.1402 2.00000 35 -20.2732 2.00000 36 -20.2548 2.00000 37 -20.2095 2.00000 38 -20.2043 2.00000 39 -19.9634 2.00000 40 -19.9247 2.00000 41 -14.6817 2.00000 42 -14.6776 2.00000 43 -14.3197 2.00000 44 -14.3053 2.00000 45 -13.6653 2.00000 46 -13.6247 2.00000 47 -13.3773 2.00000 48 -13.3498 2.00000 49 -13.0791 2.00000 50 -13.0685 2.00000 51 -12.9497 2.00000 52 -12.9168 2.00000 53 -12.6680 2.00000 54 -12.5130 2.00000 55 -11.8160 2.00000 56 -11.6950 2.00000 57 -11.6227 2.00000 58 -11.5962 2.00000 59 -11.3915 2.00000 60 -11.3017 2.00000 61 -11.2397 2.00000 62 -11.0795 2.00000 63 -10.9485 2.00000 64 -10.8876 2.00000 65 -10.7852 2.00000 66 -10.7265 2.00000 67 -10.7241 2.00000 68 -10.6812 2.00000 69 -10.5913 2.00000 70 -10.5159 2.00000 71 -10.1965 2.00000 72 -10.1542 2.00000 73 -10.0671 2.00000 74 -10.0424 2.00000 75 -9.9858 2.00000 76 -9.9146 2.00000 77 -9.9045 2.00000 78 -9.8814 2.00000 79 -9.6964 2.00000 80 -9.6774 2.00000 81 -9.6439 2.00000 82 -9.6148 2.00000 83 -9.4385 2.00000 84 -9.4250 2.00000 85 -8.9980 2.00000 86 -8.9609 2.00000 87 -8.7475 2.00000 88 -8.6636 2.00000 89 -8.5363 2.00000 90 -8.5166 2.00000 91 -8.4603 2.00000 92 -8.3989 2.00000 93 -8.2661 2.00000 94 -8.2433 2.00000 95 -8.1334 2.00000 96 -8.0808 2.00000 97 -8.0612 2.00000 98 -8.0585 2.00000 99 -8.0158 2.00000 100 -7.9838 2.00000 101 -7.9266 2.00000 102 -7.9201 2.00000 103 -7.8224 2.00000 104 -7.7837 2.00000 105 -7.7664 2.00000 106 -7.7247 2.00000 107 -7.6669 2.00000 108 -7.5983 2.00000 109 -7.5935 2.00000 110 -7.5595 2.00000 111 -7.4831 2.00000 112 -7.4587 2.00000 113 -7.3922 2.00000 114 -7.3480 2.00000 115 -7.0956 2.00000 116 -6.9687 2.00000 117 -6.8974 2.00000 118 -6.7835 2.00000 119 -6.7462 2.00000 120 -6.6760 2.00000 121 -6.6003 2.00000 122 -6.5664 2.00000 123 -6.3965 2.00000 124 -6.2986 2.00000 125 -6.2526 2.00000 126 -6.2281 2.00000 127 -6.1932 2.00000 128 -6.1385 2.00000 129 -6.0666 2.00000 130 -6.0498 2.00000 131 -6.0059 2.00000 132 -5.9899 2.00000 133 -5.3816 2.00000 134 -5.2924 2.00000 135 -5.2591 2.00000 136 -5.1685 2.00000 137 -4.9631 2.00000 138 -4.9312 2.00000 139 -4.7905 2.00000 140 -4.7705 2.00000 141 -4.4797 2.00000 142 -4.3765 2.00000 143 -4.3052 2.00000 144 -4.2462 2.00000 145 -4.1776 2.00000 146 -4.1395 2.00000 147 -3.8693 2.00000 148 -3.8553 2.00000 149 -3.7319 2.00000 150 -3.6584 2.00000 151 -3.6266 2.00000 152 -3.6189 2.00000 153 -3.4059 2.00000 154 -3.3744 2.00000 155 -2.3662 2.00000 156 -2.3202 2.00000 157 -2.1377 2.00000 158 -2.0672 2.00000 159 -1.8563 1.99327 160 -1.8445 1.98253 161 -1.0746 0.00000 162 -0.9651 0.00000 163 0.0055 0.00000 164 0.0854 0.00000 165 0.7961 0.00000 166 0.9973 0.00000 167 1.4799 0.00000 168 1.5504 0.00000 169 1.8879 0.00000 170 1.8984 0.00000 171 2.0406 0.00000 172 2.1038 0.00000 173 2.5093 0.00000 174 2.5114 0.00000 175 2.6065 0.00000 176 2.7211 0.00000 177 2.8076 0.00000 178 2.8077 0.00000 179 2.9811 0.00000 180 3.0440 0.00000 181 3.1475 0.00000 182 3.1650 0.00000 183 3.2165 0.00000 184 3.2737 0.00000 185 3.3211 0.00000 186 3.3445 0.00000 187 3.6159 0.00000 188 3.6307 0.00000 189 3.6787 0.00000 190 3.6919 0.00000 191 3.8301 0.00000 192 3.8301 0.00000 193 4.1067 0.00000 194 4.1524 0.00000 195 4.3020 0.00000 196 4.3211 0.00000 197 4.4206 0.00000 198 4.4607 0.00000 199 4.5803 0.00000 200 4.6525 0.00000 201 4.7380 0.00000 202 4.8409 0.00000 203 4.8508 0.00000 204 4.9424 0.00000 205 4.9538 0.00000 206 4.9824 0.00000 207 5.0338 0.00000 208 5.1867 0.00000 209 5.2236 0.00000 210 5.3374 0.00000 211 5.4064 0.00000 212 5.4222 0.00000 213 5.4759 0.00000 214 5.5263 0.00000 215 5.6108 0.00000 216 5.6337 0.00000 217 5.6975 0.00000 218 5.7030 0.00000 219 5.7603 0.00000 220 5.8052 0.00000 221 5.8576 0.00000 222 5.8782 0.00000 223 5.9795 0.00000 224 6.0134 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.019 -0.002 0.005 -0.004 0.009 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.009 0.005 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.009 0.097 -0.009 -0.001 -0.011 0.001 -0.002 0.002 0.004 0.015 -0.006 0.019 -0.002 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.016 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289210 Edisp (eV): -5.29428 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78827.50732 79102.50413-85666.55983 -354.52064 437.36520 221.34824 Hartree 83591.11800 83889.63420-77946.84678 -156.64397 209.05337 149.13736 E(xc) -1470.24275 -1470.10780 -1473.52139 -0.92140 1.17319 0.46519 Local ************************159249.84507 467.26813 -597.54674 -361.91917 n-local -843.37803 -836.01157 -855.30832 -2.98622 1.62055 0.79628 augment 206.28953 209.76780 219.86919 2.82974 -3.18375 -0.42647 Kinetic 6055.90299 6091.76838 6262.59330 45.01610 -47.66045 -9.49193 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71859 -6.64238 -5.82011 0.04241 0.03947 -0.00392 ------------------------------------------------------------------------------------- Total 3.05232 -1.72718 -3.01022 0.08414 0.86084 -0.09442 in kB 2.63477 -1.49091 -2.59843 0.07263 0.74308 -0.08151 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.381E+01 0.117E+01 0.146E+03 -.312E+01 -.792E+00 -.148E+03 -.710E+00 -.377E+00 0.148E+01 0.399E-04 0.187E-03 -.147E-02 0.381E+01 0.117E+01 0.146E+03 -.312E+01 -.792E+00 -.148E+03 -.710E+00 -.377E+00 0.148E+01 0.399E-04 0.187E-03 -.147E-02 0.326E+00 -.102E+01 -.276E+03 -.612E+00 0.472E+00 0.275E+03 0.287E+00 0.545E+00 0.114E+01 -.673E-04 0.547E-04 -.979E-03 0.326E+00 -.102E+01 -.276E+03 -.612E+00 0.472E+00 0.275E+03 0.287E+00 0.545E+00 0.114E+01 -.673E-04 0.547E-04 -.979E-03 -.905E+01 -.885E+01 -.291E+03 0.751E+01 0.104E+02 0.285E+03 0.161E+01 -.141E+01 0.554E+01 -.241E-02 -.204E-02 0.432E-02 0.567E+01 0.223E+01 0.993E+03 -.718E+01 -.502E+01 -.999E+03 0.142E+01 0.282E+01 0.632E+01 0.442E-02 0.641E-02 -.107E-01 -.905E+01 -.885E+01 -.291E+03 0.751E+01 0.104E+02 0.285E+03 0.161E+01 -.141E+01 0.554E+01 -.241E-02 -.204E-02 0.432E-02 0.567E+01 0.223E+01 0.993E+03 -.718E+01 -.502E+01 -.999E+03 0.142E+01 0.282E+01 0.632E+01 0.442E-02 0.641E-02 -.107E-01 -.184E+03 0.105E+03 -.180E+03 0.219E+03 -.126E+03 0.170E+03 -.350E+02 0.211E+02 0.103E+02 0.313E-02 -.103E-02 0.514E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.172E+02 0.179E-02 -.419E-02 -.919E-02 -.184E+03 0.105E+03 -.180E+03 0.219E+03 -.126E+03 0.170E+03 -.350E+02 0.211E+02 0.103E+02 0.313E-02 -.103E-02 0.514E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.172E+02 0.179E-02 -.419E-02 -.919E-02 -.293E+02 -.934E+02 -.847E+03 0.329E+02 0.105E+03 0.878E+03 -.366E+01 -.117E+02 -.312E+02 0.358E-02 -.854E-03 0.448E-02 -.120E+02 0.233E+03 0.126E+04 0.144E+02 -.275E+03 -.129E+04 -.241E+01 0.420E+02 0.335E+02 0.225E-02 0.218E-02 -.345E-02 -.293E+02 -.934E+02 -.847E+03 0.329E+02 0.105E+03 0.878E+03 -.366E+01 -.117E+02 -.312E+02 0.358E-02 -.854E-03 0.448E-02 -.120E+02 0.233E+03 0.126E+04 0.144E+02 -.275E+03 -.129E+04 -.241E+01 0.420E+02 0.335E+02 0.225E-02 0.218E-02 -.345E-02 0.109E+02 -.193E+03 0.531E+02 -.137E+02 0.232E+03 -.854E+02 0.286E+01 -.389E+02 0.324E+02 0.980E-04 0.454E-02 0.792E-02 0.606E+02 0.988E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.525E+01 0.131E+02 -.292E+02 0.700E-03 0.815E-03 -.387E-02 0.109E+02 -.193E+03 0.531E+02 -.137E+02 0.232E+03 -.854E+02 0.286E+01 -.389E+02 0.324E+02 0.980E-04 0.454E-02 0.792E-02 0.606E+02 0.988E+02 0.483E+03 -.659E+02 -.112E+03 -.454E+03 0.525E+01 0.131E+02 -.292E+02 0.700E-03 0.815E-03 -.387E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.337E+02 0.274E+02 0.615E+01 0.322E-02 0.307E-02 0.670E-02 -.234E+03 -.102E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.343E+02 -.195E+02 0.745E+01 -.661E-02 -.409E-02 -.966E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.337E+02 0.274E+02 0.615E+01 0.322E-02 0.307E-02 0.670E-02 -.234E+03 -.102E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.343E+02 -.195E+02 0.745E+01 -.661E-02 -.409E-02 -.966E-02 -.100E+02 -.209E+02 0.211E+03 -.169E+01 0.196E+02 -.249E+03 0.117E+02 0.125E+01 0.375E+02 -.449E-02 -.271E-02 0.588E-02 0.162E+02 0.357E+02 0.591E+03 -.797E+01 -.470E+02 -.565E+03 -.823E+01 0.113E+02 -.265E+02 0.316E-02 -.538E-02 -.127E-01 -.100E+02 -.209E+02 0.211E+03 -.169E+01 0.196E+02 -.249E+03 0.117E+02 0.125E+01 0.375E+02 -.449E-02 -.271E-02 0.588E-02 0.162E+02 0.357E+02 0.591E+03 -.797E+01 -.470E+02 -.565E+03 -.823E+01 0.113E+02 -.265E+02 0.316E-02 -.538E-02 -.127E-01 -.387E+02 0.339E+02 0.804E+02 0.760E+02 -.404E+02 -.615E+02 -.373E+02 0.654E+01 -.189E+02 -.675E-02 0.714E-02 -.101E-02 0.488E+02 -.569E+02 0.752E+03 -.728E+02 0.653E+02 -.742E+03 0.240E+02 -.840E+01 -.100E+02 0.207E-03 -.400E-02 -.393E-02 -.387E+02 0.339E+02 0.804E+02 0.760E+02 -.404E+02 -.615E+02 -.373E+02 0.654E+01 -.189E+02 -.675E-02 0.714E-02 -.101E-02 0.488E+02 -.569E+02 0.752E+03 -.728E+02 0.653E+02 -.742E+03 0.240E+02 -.840E+01 -.100E+02 0.207E-03 -.400E-02 -.393E-02 0.555E+02 -.296E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.209E+02 -.112E+02 -.301E+02 0.289E-02 -.429E-02 0.228E-02 -.594E+02 -.805E+01 0.514E+03 0.451E+02 -.599E+01 -.489E+03 0.143E+02 0.140E+02 -.255E+02 0.122E-02 0.327E-03 -.136E-01 0.555E+02 -.296E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.209E+02 -.112E+02 -.301E+02 0.289E-02 -.429E-02 0.228E-02 -.594E+02 -.805E+01 0.514E+03 0.451E+02 -.599E+01 -.489E+03 0.143E+02 0.140E+02 -.255E+02 0.122E-02 0.327E-03 -.136E-01 0.694E+01 -.124E+01 -.746E+03 -.244E+02 0.231E+01 0.773E+03 0.175E+02 -.112E+01 -.273E+02 0.444E-03 -.477E-02 -.714E-03 0.219E+02 0.493E+01 -.108E+04 -.401E+02 0.135E+02 0.111E+04 0.183E+02 -.184E+02 -.273E+02 -.209E-02 -.236E-02 -.203E-02 0.694E+01 -.124E+01 -.746E+03 -.244E+02 0.231E+01 0.773E+03 0.175E+02 -.112E+01 -.273E+02 0.444E-03 -.477E-02 -.714E-03 0.219E+02 0.493E+01 -.108E+04 -.401E+02 0.135E+02 0.111E+04 0.183E+02 -.184E+02 -.273E+02 -.209E-02 -.236E-02 -.203E-02 0.197E+01 0.116E+01 -.795E+03 0.132E+02 0.143E+01 0.821E+03 -.152E+02 -.256E+01 -.268E+02 0.291E-02 0.173E-02 0.182E-03 -.320E+02 0.195E+02 -.107E+04 0.656E+02 -.110E+02 0.109E+04 -.335E+02 -.853E+01 -.199E+02 -.228E-02 0.555E-02 -.584E-02 0.197E+01 0.116E+01 -.795E+03 0.132E+02 0.143E+01 0.821E+03 -.152E+02 -.256E+01 -.268E+02 0.291E-02 0.173E-02 0.182E-03 -.320E+02 0.195E+02 -.107E+04 0.656E+02 -.110E+02 0.109E+04 -.335E+02 -.853E+01 -.199E+02 -.228E-02 0.555E-02 -.584E-02 -.279E+02 -.427E+02 -.110E+04 0.504E+02 0.532E+02 0.106E+04 -.225E+02 -.105E+02 0.343E+02 -.610E-03 0.234E-02 -.104E-01 0.431E+01 -.867E+01 -.412E+03 -.333E+01 0.198E+02 0.438E+03 -.940E+00 -.111E+02 -.260E+02 0.462E-02 0.453E-02 0.486E-02 -.279E+02 -.427E+02 -.110E+04 0.504E+02 0.532E+02 0.106E+04 -.225E+02 -.105E+02 0.343E+02 -.610E-03 0.234E-02 -.104E-01 0.431E+01 -.867E+01 -.412E+03 -.333E+01 0.198E+02 0.438E+03 -.940E+00 -.111E+02 -.260E+02 0.462E-02 0.453E-02 0.486E-02 0.127E+02 -.469E+02 -.296E+02 -.148E+02 0.527E+02 0.352E+02 0.211E+01 -.579E+01 -.562E+01 -.166E-03 0.898E-04 0.961E-03 0.122E+01 0.143E+02 0.176E+03 0.593E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.488E+01 0.128E-03 -.265E-04 -.156E-02 0.127E+02 -.469E+02 -.296E+02 -.148E+02 0.527E+02 0.352E+02 0.211E+01 -.579E+01 -.562E+01 -.166E-03 0.898E-04 0.961E-03 0.122E+01 0.143E+02 0.176E+03 0.593E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.488E+01 0.128E-03 -.265E-04 -.156E-02 -.476E+02 0.336E+02 -.192E+01 0.536E+02 -.384E+02 0.516E+01 -.592E+01 0.479E+01 -.320E+01 0.169E-03 -.140E-03 0.871E-03 0.392E+02 -.225E+02 0.130E+03 -.445E+02 0.276E+02 -.132E+03 0.520E+01 -.505E+01 0.188E+01 0.272E-03 -.151E-03 -.165E-02 -.476E+02 0.336E+02 -.192E+01 0.536E+02 -.384E+02 0.516E+01 -.592E+01 0.479E+01 -.320E+01 0.169E-03 -.140E-03 0.871E-03 0.392E+02 -.225E+02 0.130E+03 -.445E+02 0.276E+02 -.132E+03 0.520E+01 -.505E+01 0.188E+01 0.272E-03 -.151E-03 -.165E-02 0.525E+02 0.542E+02 0.480E+02 -.584E+02 -.598E+02 -.502E+02 0.587E+01 0.558E+01 0.216E+01 -.626E-04 0.354E-03 0.472E-03 -.363E+02 -.238E+02 0.115E+03 0.425E+02 0.276E+02 -.115E+03 -.623E+01 -.377E+01 -.424E+00 -.286E-03 -.148E-03 -.131E-02 0.525E+02 0.542E+02 0.480E+02 -.584E+02 -.598E+02 -.502E+02 0.587E+01 0.558E+01 0.216E+01 -.626E-04 0.354E-03 0.472E-03 -.363E+02 -.238E+02 0.115E+03 0.425E+02 0.276E+02 -.115E+03 -.623E+01 -.377E+01 -.424E+00 -.286E-03 -.148E-03 -.131E-02 0.306E+02 -.573E+02 0.277E+02 -.339E+02 0.645E+02 -.288E+02 0.330E+01 -.717E+01 0.116E+01 0.297E-03 -.488E-03 0.584E-03 -.972E+01 0.236E+02 0.191E+03 0.104E+02 -.292E+02 -.195E+03 -.706E+00 0.562E+01 0.461E+01 -.386E-04 -.894E-03 -.178E-02 0.306E+02 -.573E+02 0.277E+02 -.339E+02 0.645E+02 -.288E+02 0.330E+01 -.717E+01 0.116E+01 0.297E-03 -.488E-03 0.584E-03 -.972E+01 0.236E+02 0.191E+03 0.104E+02 -.292E+02 -.195E+03 -.706E+00 0.562E+01 0.461E+01 -.386E-04 -.894E-03 -.178E-02 -.678E+02 -.162E+02 0.710E+02 0.752E+02 0.171E+02 -.738E+02 -.740E+01 -.926E+00 0.282E+01 -.403E-06 -.293E-03 -.198E-03 -.124E+01 -.234E+01 0.160E+03 -.189E+01 0.284E+01 -.165E+03 0.314E+01 -.486E+00 0.463E+01 -.310E-03 0.814E-04 -.214E-02 -.678E+02 -.162E+02 0.710E+02 0.752E+02 0.171E+02 -.738E+02 -.740E+01 -.926E+00 0.282E+01 -.403E-06 -.293E-03 -.198E-03 -.124E+01 -.234E+01 0.160E+03 -.189E+01 0.284E+01 -.165E+03 0.314E+01 -.486E+00 0.463E+01 -.310E-03 0.814E-04 -.214E-02 0.300E+02 0.282E+02 0.823E+02 -.323E+02 -.321E+02 -.861E+02 0.221E+01 0.398E+01 0.386E+01 0.267E-03 0.111E-03 -.428E-03 -.607E+02 -.359E+02 0.111E+03 0.675E+02 0.400E+02 -.112E+03 -.682E+01 -.410E+01 0.141E+01 -.125E-03 -.771E-04 -.131E-02 0.300E+02 0.282E+02 0.823E+02 -.323E+02 -.321E+02 -.861E+02 0.221E+01 0.398E+01 0.386E+01 0.267E-03 0.111E-03 -.428E-03 -.607E+02 -.359E+02 0.111E+03 0.675E+02 0.400E+02 -.112E+03 -.682E+01 -.410E+01 0.141E+01 -.125E-03 -.771E-04 -.131E-02 0.407E+01 -.182E+02 -.422E+02 -.533E+01 0.223E+02 0.368E+02 0.126E+01 -.409E+01 0.544E+01 -.160E-03 -.941E-04 0.431E-03 0.159E+02 0.651E+02 -.153E+03 -.165E+02 -.725E+02 0.151E+03 0.542E+00 0.739E+01 0.206E+01 -.809E-04 -.107E-05 -.733E-03 0.407E+01 -.182E+02 -.422E+02 -.533E+01 0.223E+02 0.368E+02 0.126E+01 -.409E+01 0.544E+01 -.160E-03 -.941E-04 0.431E-03 0.159E+02 0.651E+02 -.153E+03 -.165E+02 -.725E+02 0.151E+03 0.542E+00 0.739E+01 0.206E+01 -.809E-04 -.107E-05 -.733E-03 -.493E+02 0.133E+02 -.100E+03 0.554E+02 -.171E+02 0.989E+02 -.614E+01 0.382E+01 0.149E+01 -.289E-03 0.662E-04 0.123E-03 -.486E+02 -.166E+02 -.143E+03 0.546E+02 0.188E+02 0.140E+03 -.594E+01 -.218E+01 0.344E+01 -.375E-03 -.179E-03 -.645E-03 -.493E+02 0.133E+02 -.100E+03 0.554E+02 -.171E+02 0.989E+02 -.614E+01 0.382E+01 0.149E+01 -.289E-03 0.662E-04 0.123E-03 -.486E+02 -.166E+02 -.143E+03 0.546E+02 0.188E+02 0.140E+03 -.594E+01 -.218E+01 0.344E+01 -.375E-03 -.179E-03 -.645E-03 0.428E+02 0.178E+02 -.109E+03 -.485E+02 -.217E+02 0.107E+03 0.563E+01 0.398E+01 0.150E+01 0.251E-03 0.120E-03 0.184E-03 0.702E+02 -.311E+02 -.182E+03 -.778E+02 0.345E+02 0.182E+03 0.751E+01 -.347E+01 0.148E+00 0.461E-03 0.118E-03 -.962E-03 0.428E+02 0.178E+02 -.109E+03 -.485E+02 -.217E+02 0.107E+03 0.563E+01 0.398E+01 0.150E+01 0.251E-03 0.120E-03 0.184E-03 0.702E+02 -.311E+02 -.182E+03 -.778E+02 0.345E+02 0.182E+03 0.751E+01 -.347E+01 0.148E+00 0.461E-03 0.118E-03 -.962E-03 -.339E+01 -.153E+02 -.499E+02 0.440E+01 0.193E+02 0.447E+02 -.104E+01 -.392E+01 0.525E+01 0.101E-03 0.868E-04 0.631E-03 -.805E+00 0.556E+02 -.137E+03 -.240E+00 -.622E+02 0.133E+03 0.104E+01 0.650E+01 0.349E+01 0.325E-04 0.762E-04 -.883E-03 -.339E+01 -.153E+02 -.499E+02 0.440E+01 0.193E+02 0.447E+02 -.104E+01 -.392E+01 0.525E+01 0.101E-03 0.868E-04 0.631E-03 -.805E+00 0.556E+02 -.137E+03 -.240E+00 -.622E+02 0.133E+03 0.104E+01 0.650E+01 0.349E+01 0.325E-04 0.762E-04 -.883E-03 0.677E+02 -.435E+02 -.215E+03 -.745E+02 0.477E+02 0.218E+03 0.681E+01 -.421E+01 -.276E+01 -.175E-03 0.416E-04 -.113E-02 0.373E+02 0.539E+01 -.491E+01 -.438E+02 -.650E+01 0.758E+00 0.656E+01 0.109E+01 0.416E+01 -.106E-03 0.361E-04 0.101E-02 0.677E+02 -.435E+02 -.215E+03 -.745E+02 0.477E+02 0.218E+03 0.681E+01 -.421E+01 -.276E+01 -.175E-03 0.416E-04 -.113E-02 0.373E+02 0.539E+01 -.491E+01 -.438E+02 -.650E+01 0.758E+00 0.656E+01 0.109E+01 0.416E+01 -.106E-03 0.361E-04 0.101E-02 -.250E+02 0.519E+02 -.243E+03 0.275E+02 -.576E+02 0.248E+03 -.246E+01 0.569E+01 -.567E+01 0.259E-03 -.272E-03 -.820E-03 -.325E+02 0.201E+02 -.679E+01 0.387E+02 -.226E+02 0.285E+01 -.626E+01 0.248E+01 0.394E+01 0.345E-03 0.553E-04 0.122E-02 -.250E+02 0.519E+02 -.243E+03 0.275E+02 -.576E+02 0.248E+03 -.246E+01 0.569E+01 -.567E+01 0.259E-03 -.272E-03 -.820E-03 -.325E+02 0.201E+02 -.679E+01 0.387E+02 -.226E+02 0.285E+01 -.626E+01 0.248E+01 0.394E+01 0.345E-03 0.553E-04 0.122E-02 ----------------------------------------------------------------------------------------------- 0.158E+02 0.428E+02 0.130E+03 -.284E-12 -.185E-12 0.132E-12 -.158E+02 -.428E+02 -.130E+03 0.196E-01 0.327E-02 -.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21149 -0.10384 15.12433 -0.014623 0.009617 0.001060 3.39374 4.84646 15.12433 -0.014623 0.009617 0.001060 6.97534 9.12147 21.19502 -0.005919 -0.012327 0.027297 3.37010 4.17118 21.19502 -0.005919 -0.012327 0.027297 3.21072 8.18207 18.96150 0.077033 0.109556 -0.089159 3.81841 1.55111 12.61848 -0.087307 0.038683 0.174911 6.81596 3.23178 18.96150 0.077033 0.109556 -0.089159 0.21317 6.50141 12.61848 -0.087307 0.038683 0.174911 0.85551 2.44312 18.73954 -0.029552 0.008132 0.011512 6.33090 7.45078 12.32864 0.007387 0.015434 -0.024042 4.46074 7.39341 18.73954 -0.029552 0.008132 0.011512 2.72567 2.50049 12.32864 0.007387 0.015434 -0.024042 3.30847 8.78539 20.39960 0.003952 -0.019369 0.022217 3.88529 0.40535 11.74921 0.013255 -0.061578 -0.093434 6.91370 3.83509 20.39960 0.003952 -0.019369 0.022217 0.28006 5.35564 11.74921 0.013255 -0.061578 -0.093434 3.06733 9.28171 18.03250 0.000862 -0.071970 0.065800 3.58483 1.01265 14.08821 0.020465 0.013769 -0.037230 6.67257 4.33141 18.03250 0.000862 -0.071970 0.065800 -0.02040 5.96295 14.08821 0.020465 0.013769 -0.037230 2.05956 7.24956 18.96281 -0.048262 -0.046475 0.015718 5.12799 2.30626 12.69357 0.015940 0.018477 -0.025837 5.66479 2.29926 18.96281 -0.048262 -0.046475 0.015718 1.52275 7.25655 12.69357 0.015940 0.018477 -0.025837 1.18358 0.67960 16.48143 -0.009002 -0.005541 -0.013196 5.39467 8.84242 14.24153 0.011204 0.011052 0.031058 4.78881 5.62989 16.48143 -0.009002 -0.005541 -0.013196 1.78943 3.89212 14.24153 0.011204 0.011052 0.031058 1.91134 5.15382 16.70320 0.032635 0.056976 -0.018793 4.85934 4.65830 13.82071 0.045806 0.002494 -0.036478 5.51657 0.20352 16.70320 0.032635 0.056976 -0.018793 1.25410 9.60860 13.82071 0.045806 0.002494 -0.036478 0.52521 7.76148 15.87270 -0.038760 -0.049063 -0.019358 6.64915 1.92682 14.67004 0.032708 -0.041925 0.069850 4.13044 2.81118 15.87270 -0.038760 -0.049063 -0.019358 3.04391 6.87711 14.67004 0.032708 -0.041925 0.069850 1.26136 0.63362 20.60154 0.008243 -0.074399 0.013799 1.31054 7.90053 21.94496 0.058692 -0.009246 -0.023785 4.86659 5.58391 20.60154 0.008243 -0.074399 0.013799 4.91577 2.95024 21.94496 0.058692 -0.009246 -0.023785 1.77330 5.44044 20.78377 -0.008850 0.019724 -0.027139 1.94758 2.82936 22.08953 0.029658 0.046388 -0.005338 5.37853 0.49015 20.78377 -0.008850 0.019724 -0.027139 5.55282 7.77966 22.08953 0.029658 0.046388 -0.005338 3.46768 5.08076 23.12938 0.053421 -0.032161 0.030222 3.27050 3.26392 19.42949 0.038591 0.001050 -0.081979 7.07292 0.13047 23.12938 0.053421 -0.032161 0.030222 6.87573 8.21421 19.42949 0.038591 0.001050 -0.081979 0.94908 1.34275 17.15444 -0.019991 0.036896 0.018933 5.71121 8.32725 13.40085 0.004212 -0.033824 -0.010526 4.55431 6.29304 17.15444 -0.019991 0.036896 0.018933 2.10597 3.37695 13.40085 0.004212 -0.033824 -0.010526 1.87896 0.12283 16.88201 0.007090 -0.008692 0.010987 4.70825 9.51844 13.97989 -0.011490 -0.009953 -0.003577 5.48419 5.07312 16.88201 0.007090 -0.008692 0.010987 1.10301 4.56814 13.97989 -0.011490 -0.009953 -0.003577 1.21656 4.51985 16.44742 -0.034196 -0.018016 -0.022701 5.72071 5.16412 13.87301 -0.010865 0.003895 0.015110 4.82179 9.47014 16.44742 -0.034196 -0.018016 -0.022701 2.11547 0.21382 13.87301 -0.010865 0.003895 0.015110 1.48585 6.03144 16.55083 0.018811 -0.011947 0.043953 4.97077 3.88096 13.19871 -0.003569 0.013418 0.004656 5.09109 1.08114 16.55083 0.018811 -0.011947 0.043953 1.36554 8.83126 13.19871 -0.003569 0.013418 0.004656 1.44030 7.87193 15.52057 0.030773 0.001243 -0.005512 6.06474 2.03088 13.81039 -0.003109 0.003561 -0.034611 5.04553 2.92163 15.52057 0.030773 0.001243 -0.005512 2.45950 6.98117 13.81039 -0.003109 0.003561 -0.034611 0.16866 7.06893 15.18293 -0.011369 0.010331 -0.008902 0.26527 2.42664 14.48818 0.019417 -0.003394 -0.021386 3.77390 2.11863 15.18293 -0.011369 0.010331 -0.008902 3.87051 7.37693 14.48818 0.019417 -0.003394 -0.021386 1.08486 1.22922 19.80158 -0.012370 -0.007986 0.001231 1.24794 6.94906 21.66744 -0.001977 0.046305 -0.001433 4.69010 6.17951 19.80158 -0.012370 -0.007986 0.001231 4.85318 1.99877 21.66744 -0.001977 0.046305 -0.001433 2.09026 0.11561 20.38887 -0.048239 0.005118 0.026950 2.13692 8.19326 21.45288 -0.056350 0.012744 0.020806 5.69549 5.06591 20.38887 -0.048239 0.005118 0.026950 5.74215 3.24297 21.45288 -0.056350 0.012744 0.020806 0.97156 4.87311 20.55876 -0.020460 0.006487 -0.022750 1.05869 3.23163 22.06525 0.002696 -0.005237 -0.070860 4.57680 -0.07718 20.55876 -0.020460 0.006487 -0.022750 4.66392 8.18193 22.06525 0.002696 -0.005237 -0.070860 1.92607 6.04581 19.97662 -0.012124 -0.018195 0.036154 1.79276 1.96533 21.61091 0.010273 -0.030320 -0.017300 5.53131 1.09551 19.97662 -0.012124 -0.018195 0.036154 5.39799 6.91562 21.61091 0.010273 -0.030320 -0.017300 2.68351 5.54360 23.46729 -0.027289 0.039147 0.035785 2.44741 3.12012 18.90112 0.035045 -0.006426 0.042550 6.28875 0.59330 23.46729 -0.027289 0.039147 0.035785 6.05265 8.07042 18.90112 0.035045 -0.006426 0.042550 0.12271 -0.52256 23.80415 -0.027120 0.032864 -0.034684 0.45542 7.89618 18.92475 -0.035373 0.014683 0.029451 3.72794 4.42774 23.80415 -0.027120 0.032864 -0.034684 4.06066 2.94589 18.92475 -0.035373 0.014683 0.029451 ----------------------------------------------------------------------------------- total drift: -0.002307 -0.000762 0.009087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6514978227 eV energy without entropy= -504.6470782741 energy(sigma->0) = -504.64928805 d Force = 0.1982385E-02[ 0.192E-04, 0.395E-02] d Energy = 0.1950757E-02 0.316E-04 d Force = 0.9829784E+01[ 0.987E+01, 0.979E+01] d Ewald = 0.9829821E+01-0.376E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5745069E-03 (-0.2625652E-01) number of electron 320.0000011 magnetization augmentation part 24.2864570 magnetization free energy = -0.499357798322E+03 energy without entropy= -0.499353415565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4889748E-03 (-0.5379116E-03) number of electron 320.0000011 magnetization augmentation part 24.2867839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9811 0.9811 free energy = -0.499358287297E+03 energy without entropy= -0.499354005179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2276770E-04 (-0.1053591E-04) number of electron 320.0000011 magnetization augmentation part 24.2866016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 0.9565 1.9490 free energy = -0.499358264529E+03 energy without entropy= -0.499353905805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1193330E-05 (-0.9092718E-05) number of electron 320.0000011 magnetization augmentation part 24.2866016 magnetization free energy = -0.499358265722E+03 energy without entropy= -0.499354025020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5632 2 -41.5632 3 -44.6494 4 -44.6494 5 -99.9954 6 -95.9347 7 -99.9954 8 -95.9347 9 -79.7793 10 -75.5913 11 -79.7793 12 -75.5913 13 -80.0370 14 -75.2228 15 -80.0370 16 -75.2228 17 -79.3150 18 -76.0619 19 -79.3150 20 -76.0619 21 -79.6830 22 -75.8770 23 -79.6830 24 -75.8770 25 -78.4436 26 -77.0203 27 -78.4436 28 -77.0203 29 -78.4753 30 -76.5599 31 -78.4753 32 -76.5599 33 -77.4985 34 -77.2511 35 -77.4985 36 -77.2511 37 -80.7132 38 -80.7174 39 -80.7132 40 -80.7174 41 -80.6362 42 -80.8138 43 -80.6362 44 -80.8138 45 -81.7476 46 -79.9199 47 -81.7476 48 -79.9199 49 -42.3884 50 -39.4317 51 -42.3884 52 -39.4317 53 -42.2167 54 -40.3087 55 -42.2167 56 -40.3087 57 -42.3485 58 -39.7868 59 -42.3485 60 -39.7868 61 -41.9670 62 -39.6701 63 -41.9670 64 -39.6701 65 -41.2855 66 -39.6062 67 -41.2855 68 -39.6062 69 -39.9916 70 -40.9872 71 -39.9916 72 -40.9872 73 -43.5891 74 -44.2151 75 -43.5891 76 -44.2151 77 -43.9943 78 -43.9630 79 -43.9943 80 -43.9630 81 -43.7754 82 -44.7986 83 -43.7754 84 -44.7986 85 -43.4512 86 -43.9708 87 -43.4512 88 -43.9708 89 -45.6441 90 -43.2668 91 -45.6441 92 -43.2668 93 -45.5243 94 -43.2089 95 -45.5243 96 -43.2089 E-fermi : -1.7593 XC(G=0): -4.2799 alpha+bet : -3.1374 Fermi energy: -1.7593473125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4380 2.00000 2 -28.4201 2.00000 3 -26.4532 2.00000 4 -26.4448 2.00000 5 -25.7086 2.00000 6 -25.6369 2.00000 7 -25.5162 2.00000 8 -25.4651 2.00000 9 -25.3799 2.00000 10 -25.1825 2.00000 11 -25.0551 2.00000 12 -25.0423 2.00000 13 -24.5922 2.00000 14 -24.5886 2.00000 15 -24.3459 2.00000 16 -24.3244 2.00000 17 -24.2895 2.00000 18 -24.2604 2.00000 19 -24.2546 2.00000 20 -24.2533 2.00000 21 -24.0705 2.00000 22 -23.9649 2.00000 23 -23.2649 2.00000 24 -23.2380 2.00000 25 -23.1553 2.00000 26 -23.1520 2.00000 27 -22.1270 2.00000 28 -22.1262 2.00000 29 -21.7670 2.00000 30 -21.7616 2.00000 31 -21.5502 2.00000 32 -21.4693 2.00000 33 -21.2158 2.00000 34 -21.1160 2.00000 35 -20.2914 2.00000 36 -20.2430 2.00000 37 -20.2127 2.00000 38 -20.1766 2.00000 39 -19.9855 2.00000 40 -19.9134 2.00000 41 -14.7658 2.00000 42 -14.3528 2.00000 43 -14.3092 2.00000 44 -14.3014 2.00000 45 -13.7988 2.00000 46 -13.6670 2.00000 47 -13.3612 2.00000 48 -13.2408 2.00000 49 -13.0755 2.00000 50 -12.9554 2.00000 51 -12.9040 2.00000 52 -12.7765 2.00000 53 -12.7075 2.00000 54 -12.6076 2.00000 55 -12.0279 2.00000 56 -11.8200 2.00000 57 -11.6487 2.00000 58 -11.5405 2.00000 59 -11.5245 2.00000 60 -11.3749 2.00000 61 -11.3158 2.00000 62 -11.1326 2.00000 63 -10.9856 2.00000 64 -10.9061 2.00000 65 -10.8016 2.00000 66 -10.7715 2.00000 67 -10.6783 2.00000 68 -10.5995 2.00000 69 -10.5007 2.00000 70 -10.4830 2.00000 71 -10.3653 2.00000 72 -10.1847 2.00000 73 -10.0878 2.00000 74 -10.0168 2.00000 75 -10.0095 2.00000 76 -9.9655 2.00000 77 -9.9047 2.00000 78 -9.7319 2.00000 79 -9.7219 2.00000 80 -9.7198 2.00000 81 -9.6569 2.00000 82 -9.5772 2.00000 83 -9.5182 2.00000 84 -9.3752 2.00000 85 -9.1252 2.00000 86 -8.8267 2.00000 87 -8.6560 2.00000 88 -8.6392 2.00000 89 -8.5365 2.00000 90 -8.4294 2.00000 91 -8.4246 2.00000 92 -8.3713 2.00000 93 -8.3637 2.00000 94 -8.3044 2.00000 95 -8.1330 2.00000 96 -8.1089 2.00000 97 -8.0787 2.00000 98 -8.0132 2.00000 99 -7.9578 2.00000 100 -7.9197 2.00000 101 -7.9012 2.00000 102 -7.8583 2.00000 103 -7.8144 2.00000 104 -7.7762 2.00000 105 -7.7745 2.00000 106 -7.7564 2.00000 107 -7.7005 2.00000 108 -7.6606 2.00000 109 -7.6556 2.00000 110 -7.5966 2.00000 111 -7.5650 2.00000 112 -7.4494 2.00000 113 -7.4103 2.00000 114 -7.2380 2.00000 115 -7.0452 2.00000 116 -6.8782 2.00000 117 -6.8137 2.00000 118 -6.7370 2.00000 119 -6.7051 2.00000 120 -6.6982 2.00000 121 -6.6568 2.00000 122 -6.6412 2.00000 123 -6.4336 2.00000 124 -6.4128 2.00000 125 -6.2387 2.00000 126 -6.2237 2.00000 127 -6.1229 2.00000 128 -6.1006 2.00000 129 -6.0637 2.00000 130 -5.9689 2.00000 131 -5.9637 2.00000 132 -5.9080 2.00000 133 -5.3323 2.00000 134 -5.3052 2.00000 135 -5.2718 2.00000 136 -5.1909 2.00000 137 -4.9899 2.00000 138 -4.9356 2.00000 139 -4.8021 2.00000 140 -4.6844 2.00000 141 -4.4639 2.00000 142 -4.4171 2.00000 143 -4.3359 2.00000 144 -4.2196 2.00000 145 -4.1855 2.00000 146 -4.0735 2.00000 147 -3.8612 2.00000 148 -3.8400 2.00000 149 -3.7214 2.00000 150 -3.7037 2.00000 151 -3.6125 2.00000 152 -3.5806 2.00000 153 -3.4662 2.00000 154 -3.3555 2.00000 155 -2.3797 2.00000 156 -2.3197 2.00000 157 -2.1585 2.00000 158 -2.0574 2.00000 159 -1.8596 1.99544 160 -1.8300 1.95437 161 -1.7093 0.15731 162 -0.5127 0.00000 163 -0.0617 0.00000 164 0.1441 0.00000 165 0.6996 0.00000 166 1.0775 0.00000 167 1.4580 0.00000 168 1.6978 0.00000 169 1.8252 0.00000 170 1.9024 0.00000 171 1.9760 0.00000 172 2.1615 0.00000 173 2.4359 0.00000 174 2.4792 0.00000 175 2.7082 0.00000 176 2.7122 0.00000 177 2.8288 0.00000 178 2.8920 0.00000 179 2.9136 0.00000 180 3.0038 0.00000 181 3.0094 0.00000 182 3.1045 0.00000 183 3.1652 0.00000 184 3.2093 0.00000 185 3.2753 0.00000 186 3.4601 0.00000 187 3.5114 0.00000 188 3.6925 0.00000 189 3.6967 0.00000 190 3.7735 0.00000 191 3.8590 0.00000 192 3.9480 0.00000 193 4.0063 0.00000 194 4.1488 0.00000 195 4.1758 0.00000 196 4.2172 0.00000 197 4.3302 0.00000 198 4.3425 0.00000 199 4.4845 0.00000 200 4.4995 0.00000 201 4.6817 0.00000 202 4.7655 0.00000 203 4.9049 0.00000 204 4.9640 0.00000 205 5.0709 0.00000 206 5.1577 0.00000 207 5.1926 0.00000 208 5.2405 0.00000 209 5.2653 0.00000 210 5.3371 0.00000 211 5.3739 0.00000 212 5.4409 0.00000 213 5.5222 0.00000 214 5.5789 0.00000 215 5.6489 0.00000 216 5.6633 0.00000 217 5.7232 0.00000 218 5.7684 0.00000 219 5.7814 0.00000 220 5.8798 0.00000 221 5.9253 0.00000 222 5.9426 0.00000 223 5.9720 0.00000 224 6.0583 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4312 2.00000 2 -28.4222 2.00000 3 -26.4509 2.00000 4 -26.4467 2.00000 5 -25.6931 2.00000 6 -25.6575 2.00000 7 -25.5072 2.00000 8 -25.4809 2.00000 9 -25.3322 2.00000 10 -25.2317 2.00000 11 -25.0638 2.00000 12 -25.0570 2.00000 13 -24.6538 2.00000 14 -24.6401 2.00000 15 -24.3398 2.00000 16 -24.3289 2.00000 17 -24.3288 2.00000 18 -24.3162 2.00000 19 -24.1498 2.00000 20 -24.1229 2.00000 21 -24.0395 2.00000 22 -23.9668 2.00000 23 -23.2615 2.00000 24 -23.2483 2.00000 25 -23.1521 2.00000 26 -23.1509 2.00000 27 -22.1240 2.00000 28 -22.1233 2.00000 29 -21.7933 2.00000 30 -21.7931 2.00000 31 -21.5072 2.00000 32 -21.4661 2.00000 33 -21.1845 2.00000 34 -21.1375 2.00000 35 -20.2732 2.00000 36 -20.2457 2.00000 37 -20.2181 2.00000 38 -20.2033 2.00000 39 -19.9616 2.00000 40 -19.9257 2.00000 41 -14.7515 2.00000 42 -14.5714 2.00000 43 -14.3154 2.00000 44 -14.3062 2.00000 45 -13.7992 2.00000 46 -13.7169 2.00000 47 -13.2997 2.00000 48 -13.2515 2.00000 49 -13.0767 2.00000 50 -13.0270 2.00000 51 -12.9668 2.00000 52 -12.8851 2.00000 53 -12.6533 2.00000 54 -12.4922 2.00000 55 -11.9471 2.00000 56 -11.8848 2.00000 57 -11.5423 2.00000 58 -11.4900 2.00000 59 -11.3729 2.00000 60 -11.2764 2.00000 61 -11.2271 2.00000 62 -11.1285 2.00000 63 -10.9451 2.00000 64 -10.9062 2.00000 65 -10.7667 2.00000 66 -10.6936 2.00000 67 -10.6919 2.00000 68 -10.6867 2.00000 69 -10.5467 2.00000 70 -10.5329 2.00000 71 -10.2697 2.00000 72 -10.1596 2.00000 73 -10.1180 2.00000 74 -10.0178 2.00000 75 -9.9734 2.00000 76 -9.9362 2.00000 77 -9.9166 2.00000 78 -9.8952 2.00000 79 -9.7077 2.00000 80 -9.6899 2.00000 81 -9.6557 2.00000 82 -9.5730 2.00000 83 -9.4671 2.00000 84 -9.3615 2.00000 85 -9.0630 2.00000 86 -8.8212 2.00000 87 -8.7650 2.00000 88 -8.6589 2.00000 89 -8.5353 2.00000 90 -8.4515 2.00000 91 -8.4350 2.00000 92 -8.4243 2.00000 93 -8.2856 2.00000 94 -8.2578 2.00000 95 -8.1042 2.00000 96 -8.0765 2.00000 97 -8.0588 2.00000 98 -8.0395 2.00000 99 -8.0322 2.00000 100 -8.0111 2.00000 101 -7.9553 2.00000 102 -7.9507 2.00000 103 -7.8641 2.00000 104 -7.8224 2.00000 105 -7.7457 2.00000 106 -7.7102 2.00000 107 -7.6608 2.00000 108 -7.6410 2.00000 109 -7.5977 2.00000 110 -7.5754 2.00000 111 -7.5532 2.00000 112 -7.4601 2.00000 113 -7.4056 2.00000 114 -7.3816 2.00000 115 -6.9791 2.00000 116 -6.9451 2.00000 117 -6.7975 2.00000 118 -6.7619 2.00000 119 -6.7178 2.00000 120 -6.7174 2.00000 121 -6.6318 2.00000 122 -6.5900 2.00000 123 -6.3510 2.00000 124 -6.3312 2.00000 125 -6.2582 2.00000 126 -6.2549 2.00000 127 -6.2085 2.00000 128 -6.0981 2.00000 129 -6.0675 2.00000 130 -6.0592 2.00000 131 -6.0117 2.00000 132 -5.9907 2.00000 133 -5.3555 2.00000 134 -5.3175 2.00000 135 -5.2698 2.00000 136 -5.1991 2.00000 137 -4.9677 2.00000 138 -4.9342 2.00000 139 -4.7901 2.00000 140 -4.7330 2.00000 141 -4.4482 2.00000 142 -4.4379 2.00000 143 -4.2783 2.00000 144 -4.2354 2.00000 145 -4.1892 2.00000 146 -4.1469 2.00000 147 -3.8687 2.00000 148 -3.8628 2.00000 149 -3.6928 2.00000 150 -3.6883 2.00000 151 -3.6141 2.00000 152 -3.6068 2.00000 153 -3.4261 2.00000 154 -3.3716 2.00000 155 -2.3530 2.00000 156 -2.3244 2.00000 157 -2.1294 2.00000 158 -2.0795 2.00000 159 -1.8594 1.99534 160 -1.8451 1.98467 161 -1.3574 0.00000 162 -0.6179 0.00000 163 0.1387 0.00000 164 0.2325 0.00000 165 0.5367 0.00000 166 0.9799 0.00000 167 1.3070 0.00000 168 1.5200 0.00000 169 1.6841 0.00000 170 1.8189 0.00000 171 2.1177 0.00000 172 2.2896 0.00000 173 2.4109 0.00000 174 2.4683 0.00000 175 2.6009 0.00000 176 2.6985 0.00000 177 2.7510 0.00000 178 2.8854 0.00000 179 3.0564 0.00000 180 3.1037 0.00000 181 3.1701 0.00000 182 3.1833 0.00000 183 3.3031 0.00000 184 3.3292 0.00000 185 3.3401 0.00000 186 3.4262 0.00000 187 3.4472 0.00000 188 3.6468 0.00000 189 3.7421 0.00000 190 3.7861 0.00000 191 3.8691 0.00000 192 4.0283 0.00000 193 4.0590 0.00000 194 4.1430 0.00000 195 4.1544 0.00000 196 4.3803 0.00000 197 4.4460 0.00000 198 4.5164 0.00000 199 4.5561 0.00000 200 4.6597 0.00000 201 4.7429 0.00000 202 4.7492 0.00000 203 4.8299 0.00000 204 4.8979 0.00000 205 4.9059 0.00000 206 4.9987 0.00000 207 5.0697 0.00000 208 5.1553 0.00000 209 5.1867 0.00000 210 5.3641 0.00000 211 5.3889 0.00000 212 5.4506 0.00000 213 5.4784 0.00000 214 5.5266 0.00000 215 5.5990 0.00000 216 5.6044 0.00000 217 5.6595 0.00000 218 5.7858 0.00000 219 5.7974 0.00000 220 5.8589 0.00000 221 5.9259 0.00000 222 5.9458 0.00000 223 5.9876 0.00000 224 6.0125 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4291 2.00000 2 -28.4291 2.00000 3 -26.4490 2.00000 4 -26.4490 2.00000 5 -25.6669 2.00000 6 -25.6669 2.00000 7 -25.5324 2.00000 8 -25.5324 2.00000 9 -25.2167 2.00000 10 -25.2167 2.00000 11 -25.0816 2.00000 12 -25.0816 2.00000 13 -24.5897 2.00000 14 -24.5897 2.00000 15 -24.3352 2.00000 16 -24.3352 2.00000 17 -24.2760 2.00000 18 -24.2760 2.00000 19 -24.2534 2.00000 20 -24.2534 2.00000 21 -24.0130 2.00000 22 -24.0130 2.00000 23 -23.2520 2.00000 24 -23.2520 2.00000 25 -23.1537 2.00000 26 -23.1537 2.00000 27 -22.1267 2.00000 28 -22.1267 2.00000 29 -21.7654 2.00000 30 -21.7654 2.00000 31 -21.5080 2.00000 32 -21.5080 2.00000 33 -21.1695 2.00000 34 -21.1695 2.00000 35 -20.2639 2.00000 36 -20.2639 2.00000 37 -20.1942 2.00000 38 -20.1942 2.00000 39 -19.9501 2.00000 40 -19.9501 2.00000 41 -14.6112 2.00000 42 -14.6112 2.00000 43 -14.3116 2.00000 44 -14.3116 2.00000 45 -13.5483 2.00000 46 -13.5483 2.00000 47 -13.4007 2.00000 48 -13.4007 2.00000 49 -13.0198 2.00000 50 -13.0198 2.00000 51 -12.8580 2.00000 52 -12.8580 2.00000 53 -12.7281 2.00000 54 -12.7281 2.00000 55 -11.8395 2.00000 56 -11.8395 2.00000 57 -11.5821 2.00000 58 -11.5821 2.00000 59 -11.4221 2.00000 60 -11.4221 2.00000 61 -11.2906 2.00000 62 -11.2906 2.00000 63 -10.8976 2.00000 64 -10.8976 2.00000 65 -10.7491 2.00000 66 -10.7491 2.00000 67 -10.6828 2.00000 68 -10.6828 2.00000 69 -10.6304 2.00000 70 -10.6304 2.00000 71 -10.2351 2.00000 72 -10.2351 2.00000 73 -10.0194 2.00000 74 -10.0194 2.00000 75 -9.9450 2.00000 76 -9.9450 2.00000 77 -9.7960 2.00000 78 -9.7960 2.00000 79 -9.7266 2.00000 80 -9.7266 2.00000 81 -9.6435 2.00000 82 -9.6435 2.00000 83 -9.4719 2.00000 84 -9.4719 2.00000 85 -8.9267 2.00000 86 -8.9267 2.00000 87 -8.6486 2.00000 88 -8.6486 2.00000 89 -8.5018 2.00000 90 -8.5018 2.00000 91 -8.3904 2.00000 92 -8.3904 2.00000 93 -8.3669 2.00000 94 -8.3669 2.00000 95 -8.1089 2.00000 96 -8.1089 2.00000 97 -8.0326 2.00000 98 -8.0326 2.00000 99 -7.9754 2.00000 100 -7.9754 2.00000 101 -7.9025 2.00000 102 -7.9025 2.00000 103 -7.7921 2.00000 104 -7.7921 2.00000 105 -7.7245 2.00000 106 -7.7245 2.00000 107 -7.6642 2.00000 108 -7.6642 2.00000 109 -7.5856 2.00000 110 -7.5856 2.00000 111 -7.4685 2.00000 112 -7.4685 2.00000 113 -7.3817 2.00000 114 -7.3817 2.00000 115 -7.0233 2.00000 116 -7.0233 2.00000 117 -6.8075 2.00000 118 -6.8075 2.00000 119 -6.7500 2.00000 120 -6.7500 2.00000 121 -6.5925 2.00000 122 -6.5925 2.00000 123 -6.3825 2.00000 124 -6.3825 2.00000 125 -6.1948 2.00000 126 -6.1948 2.00000 127 -6.1029 2.00000 128 -6.1029 2.00000 129 -6.0579 2.00000 130 -6.0579 2.00000 131 -5.9392 2.00000 132 -5.9392 2.00000 133 -5.2837 2.00000 134 -5.2837 2.00000 135 -5.2400 2.00000 136 -5.2400 2.00000 137 -4.9714 2.00000 138 -4.9714 2.00000 139 -4.7365 2.00000 140 -4.7365 2.00000 141 -4.4287 2.00000 142 -4.4287 2.00000 143 -4.2570 2.00000 144 -4.2570 2.00000 145 -4.1775 2.00000 146 -4.1775 2.00000 147 -3.8611 2.00000 148 -3.8611 2.00000 149 -3.6843 2.00000 150 -3.6843 2.00000 151 -3.6284 2.00000 152 -3.6284 2.00000 153 -3.4021 2.00000 154 -3.4021 2.00000 155 -2.3424 2.00000 156 -2.3424 2.00000 157 -2.1073 2.00000 158 -2.1073 2.00000 159 -1.8498 1.98945 160 -1.8498 1.98945 161 -1.2997 0.00000 162 -1.2997 0.00000 163 0.3084 0.00000 164 0.3084 0.00000 165 1.1199 0.00000 166 1.1199 0.00000 167 1.2872 0.00000 168 1.2872 0.00000 169 1.7447 0.00000 170 1.7447 0.00000 171 2.0359 0.00000 172 2.0359 0.00000 173 2.4499 0.00000 174 2.4499 0.00000 175 2.6618 0.00000 176 2.6618 0.00000 177 2.9041 0.00000 178 2.9041 0.00000 179 3.0457 0.00000 180 3.0457 0.00000 181 3.1241 0.00000 182 3.1241 0.00000 183 3.2692 0.00000 184 3.2692 0.00000 185 3.3094 0.00000 186 3.3094 0.00000 187 3.5614 0.00000 188 3.5614 0.00000 189 3.7067 0.00000 190 3.7067 0.00000 191 3.9393 0.00000 192 3.9393 0.00000 193 4.2263 0.00000 194 4.2263 0.00000 195 4.3258 0.00000 196 4.3258 0.00000 197 4.4619 0.00000 198 4.4619 0.00000 199 4.5615 0.00000 200 4.5615 0.00000 201 4.7186 0.00000 202 4.7186 0.00000 203 4.8569 0.00000 204 4.8569 0.00000 205 4.9423 0.00000 206 4.9423 0.00000 207 5.0735 0.00000 208 5.0735 0.00000 209 5.1305 0.00000 210 5.1305 0.00000 211 5.3767 0.00000 212 5.3767 0.00000 213 5.4698 0.00000 214 5.4698 0.00000 215 5.5753 0.00000 216 5.5753 0.00000 217 5.6859 0.00000 218 5.6859 0.00000 219 5.7364 0.00000 220 5.7364 0.00000 221 5.8368 0.00000 222 5.8368 0.00000 223 5.9136 0.00000 224 5.9136 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4273 2.00000 2 -28.4261 2.00000 3 -26.4488 2.00000 4 -26.4486 2.00000 5 -25.6661 2.00000 6 -25.6537 2.00000 7 -25.5503 2.00000 8 -25.5385 2.00000 9 -25.2164 2.00000 10 -25.1994 2.00000 11 -25.1272 2.00000 12 -25.0644 2.00000 13 -24.6601 2.00000 14 -24.6504 2.00000 15 -24.3348 2.00000 16 -24.3340 2.00000 17 -24.3242 2.00000 18 -24.3175 2.00000 19 -24.1464 2.00000 20 -24.1269 2.00000 21 -24.0189 2.00000 22 -23.9809 2.00000 23 -23.2606 2.00000 24 -23.2486 2.00000 25 -23.1525 2.00000 26 -23.1515 2.00000 27 -22.1245 2.00000 28 -22.1228 2.00000 29 -21.8007 2.00000 30 -21.7906 2.00000 31 -21.4973 2.00000 32 -21.4640 2.00000 33 -21.1905 2.00000 34 -21.1384 2.00000 35 -20.2719 2.00000 36 -20.2521 2.00000 37 -20.2104 2.00000 38 -20.2069 2.00000 39 -19.9625 2.00000 40 -19.9238 2.00000 41 -14.6833 2.00000 42 -14.6785 2.00000 43 -14.3190 2.00000 44 -14.3046 2.00000 45 -13.6675 2.00000 46 -13.6272 2.00000 47 -13.3787 2.00000 48 -13.3519 2.00000 49 -13.0799 2.00000 50 -13.0689 2.00000 51 -12.9501 2.00000 52 -12.9178 2.00000 53 -12.6703 2.00000 54 -12.5151 2.00000 55 -11.8169 2.00000 56 -11.6963 2.00000 57 -11.6239 2.00000 58 -11.5970 2.00000 59 -11.3922 2.00000 60 -11.3026 2.00000 61 -11.2411 2.00000 62 -11.0805 2.00000 63 -10.9472 2.00000 64 -10.8858 2.00000 65 -10.7849 2.00000 66 -10.7269 2.00000 67 -10.7253 2.00000 68 -10.6819 2.00000 69 -10.5923 2.00000 70 -10.5161 2.00000 71 -10.1980 2.00000 72 -10.1554 2.00000 73 -10.0679 2.00000 74 -10.0440 2.00000 75 -9.9870 2.00000 76 -9.9152 2.00000 77 -9.9049 2.00000 78 -9.8831 2.00000 79 -9.6959 2.00000 80 -9.6770 2.00000 81 -9.6442 2.00000 82 -9.6145 2.00000 83 -9.4399 2.00000 84 -9.4261 2.00000 85 -8.9978 2.00000 86 -8.9609 2.00000 87 -8.7478 2.00000 88 -8.6644 2.00000 89 -8.5372 2.00000 90 -8.5167 2.00000 91 -8.4598 2.00000 92 -8.3996 2.00000 93 -8.2667 2.00000 94 -8.2441 2.00000 95 -8.1339 2.00000 96 -8.0822 2.00000 97 -8.0626 2.00000 98 -8.0595 2.00000 99 -8.0161 2.00000 100 -7.9835 2.00000 101 -7.9282 2.00000 102 -7.9215 2.00000 103 -7.8240 2.00000 104 -7.7848 2.00000 105 -7.7682 2.00000 106 -7.7258 2.00000 107 -7.6683 2.00000 108 -7.5993 2.00000 109 -7.5947 2.00000 110 -7.5612 2.00000 111 -7.4834 2.00000 112 -7.4590 2.00000 113 -7.3926 2.00000 114 -7.3483 2.00000 115 -7.0946 2.00000 116 -6.9677 2.00000 117 -6.8977 2.00000 118 -6.7837 2.00000 119 -6.7466 2.00000 120 -6.6754 2.00000 121 -6.6002 2.00000 122 -6.5649 2.00000 123 -6.3966 2.00000 124 -6.2992 2.00000 125 -6.2533 2.00000 126 -6.2274 2.00000 127 -6.1938 2.00000 128 -6.1390 2.00000 129 -6.0698 2.00000 130 -6.0522 2.00000 131 -6.0076 2.00000 132 -5.9921 2.00000 133 -5.3807 2.00000 134 -5.2916 2.00000 135 -5.2593 2.00000 136 -5.1688 2.00000 137 -4.9611 2.00000 138 -4.9284 2.00000 139 -4.7910 2.00000 140 -4.7711 2.00000 141 -4.4803 2.00000 142 -4.3772 2.00000 143 -4.3052 2.00000 144 -4.2465 2.00000 145 -4.1776 2.00000 146 -4.1399 2.00000 147 -3.8693 2.00000 148 -3.8557 2.00000 149 -3.7313 2.00000 150 -3.6576 2.00000 151 -3.6266 2.00000 152 -3.6186 2.00000 153 -3.4052 2.00000 154 -3.3733 2.00000 155 -2.3669 2.00000 156 -2.3205 2.00000 157 -2.1366 2.00000 158 -2.0667 2.00000 159 -1.8559 1.99367 160 -1.8440 1.98331 161 -1.0725 0.00000 162 -0.9625 0.00000 163 0.0080 0.00000 164 0.0878 0.00000 165 0.7968 0.00000 166 0.9991 0.00000 167 1.4816 0.00000 168 1.5518 0.00000 169 1.8915 0.00000 170 1.9002 0.00000 171 2.0411 0.00000 172 2.1068 0.00000 173 2.5108 0.00000 174 2.5116 0.00000 175 2.6091 0.00000 176 2.7204 0.00000 177 2.8093 0.00000 178 2.8094 0.00000 179 2.9804 0.00000 180 3.0469 0.00000 181 3.1492 0.00000 182 3.1648 0.00000 183 3.2162 0.00000 184 3.2729 0.00000 185 3.3213 0.00000 186 3.3464 0.00000 187 3.6160 0.00000 188 3.6315 0.00000 189 3.6768 0.00000 190 3.6922 0.00000 191 3.8277 0.00000 192 3.8289 0.00000 193 4.1044 0.00000 194 4.1503 0.00000 195 4.2990 0.00000 196 4.3166 0.00000 197 4.4120 0.00000 198 4.4570 0.00000 199 4.5801 0.00000 200 4.6533 0.00000 201 4.7265 0.00000 202 4.8318 0.00000 203 4.8469 0.00000 204 4.9402 0.00000 205 4.9472 0.00000 206 4.9792 0.00000 207 5.0334 0.00000 208 5.1862 0.00000 209 5.2180 0.00000 210 5.3256 0.00000 211 5.4045 0.00000 212 5.4192 0.00000 213 5.4672 0.00000 214 5.5209 0.00000 215 5.6066 0.00000 216 5.6347 0.00000 217 5.6947 0.00000 218 5.6993 0.00000 219 5.7590 0.00000 220 5.8013 0.00000 221 5.8553 0.00000 222 5.8775 0.00000 223 5.9798 0.00000 224 6.0105 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.019 -0.002 0.005 -0.004 0.009 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.010 0.097 -0.009 -0.001 -0.011 0.001 -0.002 0.002 0.004 0.015 -0.006 0.019 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.000 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.004 -0.002 -0.011 0.000 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.018 -0.001 -0.006 0.002 -0.000 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.016 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.29473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78825.16519 79100.25637-85664.65435 -355.04981 435.93478 222.77287 Hartree 83588.22603 83886.78425-77944.01756 -157.17466 208.75761 149.69846 E(xc) -1470.24070 -1470.10373 -1473.52280 -0.92094 1.16975 0.46969 Local ************************159245.00732 468.40242 -596.13833 -363.66948 n-local -843.38685 -836.00986 -855.32142 -2.99508 1.58755 0.80113 augment 206.29217 209.76419 219.87912 2.82462 -3.16970 -0.44100 Kinetic 6055.90395 6091.69234 6262.72829 44.96342 -47.41154 -9.72710 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71896 -6.64064 -5.81968 0.04297 0.03757 -0.00395 ------------------------------------------------------------------------------------- Total 3.09194 -1.68116 -2.98244 0.09295 0.76770 -0.09938 in kB 2.66897 -1.45118 -2.57445 0.08023 0.66268 -0.08578 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 0.120E+01 0.146E+03 -.308E+01 -.826E+00 -.148E+03 -.700E+00 -.381E+00 0.148E+01 0.228E-03 0.268E-03 0.189E-02 0.377E+01 0.120E+01 0.146E+03 -.308E+01 -.826E+00 -.148E+03 -.700E+00 -.381E+00 0.148E+01 0.228E-03 0.268E-03 0.189E-02 0.342E+00 -.979E+00 -.276E+03 -.626E+00 0.436E+00 0.275E+03 0.283E+00 0.546E+00 0.113E+01 0.992E-04 -.639E-04 0.102E-02 0.342E+00 -.979E+00 -.276E+03 -.626E+00 0.436E+00 0.275E+03 0.283E+00 0.546E+00 0.113E+01 0.992E-04 -.639E-04 0.102E-02 -.917E+01 -.876E+01 -.291E+03 0.762E+01 0.103E+02 0.285E+03 0.162E+01 -.144E+01 0.556E+01 0.178E-02 0.338E-02 0.118E-01 0.584E+01 0.256E+01 0.993E+03 -.733E+01 -.532E+01 -.999E+03 0.142E+01 0.279E+01 0.631E+01 -.410E-02 -.654E-02 0.439E-02 -.917E+01 -.876E+01 -.291E+03 0.762E+01 0.103E+02 0.285E+03 0.162E+01 -.144E+01 0.556E+01 0.178E-02 0.338E-02 0.118E-01 0.584E+01 0.256E+01 0.993E+03 -.733E+01 -.532E+01 -.999E+03 0.142E+01 0.279E+01 0.631E+01 -.410E-02 -.654E-02 0.439E-02 -.184E+03 0.105E+03 -.180E+03 0.219E+03 -.126E+03 0.169E+03 -.350E+02 0.211E+02 0.103E+02 -.258E-03 0.412E-03 0.981E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 -.144E-02 0.178E-02 0.783E-04 -.184E+03 0.105E+03 -.180E+03 0.219E+03 -.126E+03 0.169E+03 -.350E+02 0.211E+02 0.103E+02 -.258E-03 0.412E-03 0.981E-02 0.214E+03 -.149E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 -.144E-02 0.178E-02 0.783E-04 -.292E+02 -.933E+02 -.847E+03 0.329E+02 0.105E+03 0.878E+03 -.366E+01 -.116E+02 -.312E+02 0.528E-03 0.158E-02 0.101E-01 -.121E+02 0.233E+03 0.126E+04 0.145E+02 -.275E+03 -.129E+04 -.244E+01 0.420E+02 0.335E+02 0.147E-02 -.879E-02 -.920E-02 -.292E+02 -.933E+02 -.847E+03 0.329E+02 0.105E+03 0.878E+03 -.366E+01 -.116E+02 -.312E+02 0.528E-03 0.158E-02 0.101E-01 -.121E+02 0.233E+03 0.126E+04 0.145E+02 -.275E+03 -.129E+04 -.244E+01 0.420E+02 0.335E+02 0.147E-02 -.879E-02 -.920E-02 0.109E+02 -.193E+03 0.529E+02 -.138E+02 0.232E+03 -.853E+02 0.288E+01 -.389E+02 0.324E+02 0.334E-04 -.633E-03 0.109E-01 0.606E+02 0.988E+02 0.483E+03 -.658E+02 -.112E+03 -.454E+03 0.522E+01 0.131E+02 -.292E+02 -.132E-02 -.222E-02 0.132E-01 0.109E+02 -.193E+03 0.529E+02 -.138E+02 0.232E+03 -.853E+02 0.288E+01 -.389E+02 0.324E+02 0.334E-04 -.633E-03 0.109E-01 0.606E+02 0.988E+02 0.483E+03 -.658E+02 -.112E+03 -.454E+03 0.522E+01 0.131E+02 -.292E+02 -.132E-02 -.222E-02 0.132E-01 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.337E+02 0.274E+02 0.616E+01 0.187E-02 0.271E-02 0.111E-01 -.234E+03 -.102E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.343E+02 -.195E+02 0.745E+01 -.515E-02 -.261E-02 0.177E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.250E+03 0.337E+02 0.274E+02 0.616E+01 0.187E-02 0.271E-02 0.111E-01 -.234E+03 -.102E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.343E+02 -.195E+02 0.745E+01 -.515E-02 -.261E-02 0.177E-02 -.998E+01 -.208E+02 0.211E+03 -.177E+01 0.195E+02 -.248E+03 0.117E+02 0.132E+01 0.374E+02 0.112E-02 0.127E-02 0.789E-02 0.162E+02 0.357E+02 0.591E+03 -.793E+01 -.470E+02 -.565E+03 -.825E+01 0.113E+02 -.266E+02 -.729E-03 -.106E-02 0.488E-02 -.998E+01 -.208E+02 0.211E+03 -.177E+01 0.195E+02 -.248E+03 0.117E+02 0.132E+01 0.374E+02 0.112E-02 0.127E-02 0.789E-02 0.162E+02 0.357E+02 0.591E+03 -.793E+01 -.470E+02 -.565E+03 -.825E+01 0.113E+02 -.266E+02 -.729E-03 -.106E-02 0.488E-02 -.387E+02 0.340E+02 0.806E+02 0.760E+02 -.405E+02 -.617E+02 -.373E+02 0.653E+01 -.189E+02 -.333E-02 0.314E-02 0.636E-02 0.487E+02 -.569E+02 0.752E+03 -.727E+02 0.652E+02 -.742E+03 0.240E+02 -.836E+01 -.100E+02 0.229E-03 0.269E-02 0.534E-02 -.387E+02 0.340E+02 0.806E+02 0.760E+02 -.405E+02 -.617E+02 -.373E+02 0.653E+01 -.189E+02 -.333E-02 0.314E-02 0.636E-02 0.487E+02 -.569E+02 0.752E+03 -.727E+02 0.652E+02 -.742E+03 0.240E+02 -.836E+01 -.100E+02 0.229E-03 0.269E-02 0.534E-02 0.555E+02 -.296E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.209E+02 -.112E+02 -.302E+02 0.772E-04 -.203E-02 0.713E-02 -.594E+02 -.808E+01 0.514E+03 0.452E+02 -.596E+01 -.489E+03 0.143E+02 0.140E+02 -.255E+02 0.273E-02 -.377E-03 0.634E-02 0.555E+02 -.296E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.209E+02 -.112E+02 -.302E+02 0.772E-04 -.203E-02 0.713E-02 -.594E+02 -.808E+01 0.514E+03 0.452E+02 -.596E+01 -.489E+03 0.143E+02 0.140E+02 -.255E+02 0.273E-02 -.377E-03 0.634E-02 0.694E+01 -.141E+01 -.746E+03 -.244E+02 0.246E+01 0.773E+03 0.175E+02 -.110E+01 -.273E+02 0.203E-02 -.211E-02 0.572E-02 0.220E+02 0.495E+01 -.108E+04 -.402E+02 0.134E+02 0.111E+04 0.183E+02 -.184E+02 -.273E+02 0.254E-03 -.166E-03 0.610E-03 0.694E+01 -.141E+01 -.746E+03 -.244E+02 0.246E+01 0.773E+03 0.175E+02 -.110E+01 -.273E+02 0.203E-02 -.211E-02 0.572E-02 0.220E+02 0.495E+01 -.108E+04 -.402E+02 0.134E+02 0.111E+04 0.183E+02 -.184E+02 -.273E+02 0.254E-03 -.166E-03 0.610E-03 0.198E+01 0.117E+01 -.795E+03 0.132E+02 0.139E+01 0.821E+03 -.152E+02 -.253E+01 -.268E+02 -.631E-03 0.244E-03 0.600E-02 -.320E+02 0.196E+02 -.107E+04 0.654E+02 -.110E+02 0.109E+04 -.334E+02 -.856E+01 -.200E+02 -.181E-03 0.179E-02 -.107E-02 0.198E+01 0.117E+01 -.795E+03 0.132E+02 0.139E+01 0.821E+03 -.152E+02 -.253E+01 -.268E+02 -.631E-03 0.244E-03 0.600E-02 -.320E+02 0.196E+02 -.107E+04 0.654E+02 -.110E+02 0.109E+04 -.334E+02 -.856E+01 -.200E+02 -.181E-03 0.179E-02 -.107E-02 -.279E+02 -.428E+02 -.110E+04 0.505E+02 0.532E+02 0.106E+04 -.225E+02 -.105E+02 0.343E+02 -.676E-03 -.137E-02 -.337E-02 0.443E+01 -.869E+01 -.412E+03 -.346E+01 0.199E+02 0.438E+03 -.948E+00 -.112E+02 -.259E+02 0.121E-02 -.337E-03 0.962E-02 -.279E+02 -.428E+02 -.110E+04 0.505E+02 0.532E+02 0.106E+04 -.225E+02 -.105E+02 0.343E+02 -.676E-03 -.137E-02 -.337E-02 0.443E+01 -.869E+01 -.412E+03 -.346E+01 0.199E+02 0.438E+03 -.948E+00 -.112E+02 -.259E+02 0.121E-02 -.337E-03 0.962E-02 0.127E+02 -.470E+02 -.295E+02 -.148E+02 0.528E+02 0.352E+02 0.210E+01 -.579E+01 -.561E+01 0.217E-03 0.105E-03 0.139E-02 0.123E+01 0.143E+02 0.176E+03 0.579E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.489E+01 -.441E-03 0.329E-03 0.104E-02 0.127E+02 -.470E+02 -.295E+02 -.148E+02 0.528E+02 0.352E+02 0.210E+01 -.579E+01 -.561E+01 0.217E-03 0.105E-03 0.139E-02 0.123E+01 0.143E+02 0.176E+03 0.579E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.489E+01 -.441E-03 0.329E-03 0.104E-02 -.477E+02 0.335E+02 -.194E+01 0.536E+02 -.383E+02 0.518E+01 -.593E+01 0.479E+01 -.320E+01 0.287E-03 0.128E-03 0.138E-02 0.393E+02 -.225E+02 0.130E+03 -.445E+02 0.276E+02 -.132E+03 0.521E+01 -.505E+01 0.189E+01 -.456E-03 0.283E-03 0.998E-03 -.477E+02 0.335E+02 -.194E+01 0.536E+02 -.383E+02 0.518E+01 -.593E+01 0.479E+01 -.320E+01 0.287E-03 0.128E-03 0.138E-02 0.393E+02 -.225E+02 0.130E+03 -.445E+02 0.276E+02 -.132E+03 0.521E+01 -.505E+01 0.189E+01 -.456E-03 0.283E-03 0.998E-03 0.526E+02 0.542E+02 0.479E+02 -.585E+02 -.598E+02 -.501E+02 0.587E+01 0.557E+01 0.215E+01 -.130E-02 -.900E-03 0.916E-03 -.363E+02 -.238E+02 0.115E+03 0.426E+02 0.276E+02 -.114E+03 -.623E+01 -.378E+01 -.426E+00 0.796E-03 0.680E-03 0.117E-02 0.526E+02 0.542E+02 0.479E+02 -.585E+02 -.598E+02 -.501E+02 0.587E+01 0.557E+01 0.215E+01 -.130E-02 -.900E-03 0.916E-03 -.363E+02 -.238E+02 0.115E+03 0.426E+02 0.276E+02 -.114E+03 -.623E+01 -.378E+01 -.426E+00 0.796E-03 0.680E-03 0.117E-02 0.305E+02 -.573E+02 0.277E+02 -.338E+02 0.644E+02 -.288E+02 0.329E+01 -.717E+01 0.116E+01 -.608E-03 0.868E-03 0.104E-02 -.969E+01 0.235E+02 0.191E+03 0.104E+02 -.291E+02 -.195E+03 -.701E+00 0.561E+01 0.461E+01 -.114E-03 0.127E-02 0.640E-03 0.305E+02 -.573E+02 0.277E+02 -.338E+02 0.644E+02 -.288E+02 0.329E+01 -.717E+01 0.116E+01 -.608E-03 0.868E-03 0.104E-02 -.969E+01 0.235E+02 0.191E+03 0.104E+02 -.291E+02 -.195E+03 -.701E+00 0.561E+01 0.461E+01 -.114E-03 0.127E-02 0.640E-03 -.677E+02 -.163E+02 0.711E+02 0.752E+02 0.172E+02 -.739E+02 -.739E+01 -.934E+00 0.282E+01 0.408E-03 -.910E-04 0.131E-02 -.117E+01 -.235E+01 0.160E+03 -.198E+01 0.285E+01 -.165E+03 0.316E+01 -.487E+00 0.464E+01 0.113E-02 -.492E-03 0.204E-02 -.677E+02 -.163E+02 0.711E+02 0.752E+02 0.172E+02 -.739E+02 -.739E+01 -.934E+00 0.282E+01 0.408E-03 -.910E-04 0.131E-02 -.117E+01 -.235E+01 0.160E+03 -.198E+01 0.285E+01 -.165E+03 0.316E+01 -.487E+00 0.464E+01 0.113E-02 -.492E-03 0.204E-02 0.300E+02 0.280E+02 0.822E+02 -.322E+02 -.320E+02 -.861E+02 0.221E+01 0.397E+01 0.386E+01 -.396E-03 -.107E-02 0.554E-03 -.607E+02 -.358E+02 0.111E+03 0.676E+02 0.400E+02 -.112E+03 -.682E+01 -.410E+01 0.141E+01 0.345E-03 0.717E-04 0.110E-02 0.300E+02 0.280E+02 0.822E+02 -.322E+02 -.320E+02 -.861E+02 0.221E+01 0.397E+01 0.386E+01 -.396E-03 -.107E-02 0.554E-03 -.607E+02 -.358E+02 0.111E+03 0.676E+02 0.400E+02 -.112E+03 -.682E+01 -.410E+01 0.141E+01 0.345E-03 0.717E-04 0.110E-02 0.404E+01 -.182E+02 -.422E+02 -.531E+01 0.223E+02 0.368E+02 0.126E+01 -.410E+01 0.545E+01 0.117E-03 -.260E-04 0.139E-02 0.160E+02 0.651E+02 -.153E+03 -.165E+02 -.725E+02 0.151E+03 0.543E+00 0.739E+01 0.207E+01 -.172E-04 0.255E-03 0.292E-03 0.404E+01 -.182E+02 -.422E+02 -.531E+01 0.223E+02 0.368E+02 0.126E+01 -.410E+01 0.545E+01 0.117E-03 -.260E-04 0.139E-02 0.160E+02 0.651E+02 -.153E+03 -.165E+02 -.725E+02 0.151E+03 0.543E+00 0.739E+01 0.207E+01 -.172E-04 0.255E-03 0.292E-03 -.493E+02 0.133E+02 -.100E+03 0.555E+02 -.171E+02 0.990E+02 -.615E+01 0.382E+01 0.148E+01 0.379E-03 -.357E-03 0.109E-02 -.486E+02 -.166E+02 -.143E+03 0.546E+02 0.188E+02 0.140E+03 -.595E+01 -.218E+01 0.344E+01 0.111E-03 0.266E-03 0.805E-04 -.493E+02 0.133E+02 -.100E+03 0.555E+02 -.171E+02 0.990E+02 -.615E+01 0.382E+01 0.148E+01 0.379E-03 -.357E-03 0.109E-02 -.486E+02 -.166E+02 -.143E+03 0.546E+02 0.188E+02 0.140E+03 -.595E+01 -.218E+01 0.344E+01 0.111E-03 0.266E-03 0.805E-04 0.428E+02 0.177E+02 -.108E+03 -.485E+02 -.217E+02 0.107E+03 0.563E+01 0.398E+01 0.150E+01 -.551E-03 -.408E-03 0.109E-02 0.701E+02 -.310E+02 -.182E+03 -.776E+02 0.345E+02 0.181E+03 0.750E+01 -.347E+01 0.189E+00 -.668E-04 0.213E-03 -.274E-03 0.428E+02 0.177E+02 -.108E+03 -.485E+02 -.217E+02 0.107E+03 0.563E+01 0.398E+01 0.150E+01 -.551E-03 -.408E-03 0.109E-02 0.701E+02 -.310E+02 -.182E+03 -.776E+02 0.345E+02 0.181E+03 0.750E+01 -.347E+01 0.189E+00 -.668E-04 0.213E-03 -.274E-03 -.340E+01 -.154E+02 -.499E+02 0.442E+01 0.193E+02 0.447E+02 -.105E+01 -.393E+01 0.525E+01 -.173E-03 -.325E-03 0.183E-02 -.863E+00 0.557E+02 -.137E+03 -.175E+00 -.623E+02 0.133E+03 0.103E+01 0.651E+01 0.348E+01 0.286E-04 -.120E-03 -.353E-04 -.340E+01 -.154E+02 -.499E+02 0.442E+01 0.193E+02 0.447E+02 -.105E+01 -.393E+01 0.525E+01 -.173E-03 -.325E-03 0.183E-02 -.863E+00 0.557E+02 -.137E+03 -.175E+00 -.623E+02 0.133E+03 0.103E+01 0.651E+01 0.348E+01 0.286E-04 -.120E-03 -.353E-04 0.677E+02 -.435E+02 -.215E+03 -.745E+02 0.477E+02 0.218E+03 0.680E+01 -.421E+01 -.276E+01 0.159E-03 -.313E-03 -.828E-03 0.373E+02 0.546E+01 -.499E+01 -.438E+02 -.658E+01 0.839E+00 0.657E+01 0.110E+01 0.415E+01 -.141E-04 -.120E-03 0.180E-02 0.677E+02 -.435E+02 -.215E+03 -.745E+02 0.477E+02 0.218E+03 0.680E+01 -.421E+01 -.276E+01 0.159E-03 -.313E-03 -.828E-03 0.373E+02 0.546E+01 -.499E+01 -.438E+02 -.658E+01 0.839E+00 0.657E+01 0.110E+01 0.415E+01 -.141E-04 -.120E-03 0.180E-02 -.250E+02 0.520E+02 -.243E+03 0.274E+02 -.576E+02 0.249E+03 -.246E+01 0.570E+01 -.568E+01 0.523E-04 0.240E-04 -.112E-02 -.325E+02 0.201E+02 -.678E+01 0.388E+02 -.226E+02 0.282E+01 -.627E+01 0.249E+01 0.394E+01 -.361E-03 0.134E-03 0.192E-02 -.250E+02 0.520E+02 -.243E+03 0.274E+02 -.576E+02 0.249E+03 -.246E+01 0.570E+01 -.568E+01 0.523E-04 0.240E-04 -.112E-02 -.325E+02 0.201E+02 -.678E+01 0.388E+02 -.226E+02 0.282E+01 -.627E+01 0.249E+01 0.394E+01 -.361E-03 0.134E-03 0.192E-02 ----------------------------------------------------------------------------------------------- 0.158E+02 0.429E+02 0.130E+03 0.263E-12 -.355E-12 0.174E-11 -.158E+02 -.429E+02 -.130E+03 -.925E-02 -.173E-01 0.286E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21240 -0.10372 15.12433 -0.008676 0.007364 -0.000240 3.39284 4.84657 15.12433 -0.008676 0.007364 -0.000240 6.97576 9.12115 21.19542 -0.006868 -0.010292 0.024866 3.37052 4.17085 21.19542 -0.006868 -0.010292 0.024866 3.21128 8.18250 18.96197 0.077443 0.078245 -0.072857 3.81799 1.55058 12.61877 -0.079361 0.013045 0.158265 6.81652 3.23220 18.96197 0.077443 0.078245 -0.072857 0.21275 6.50088 12.61877 -0.079361 0.013045 0.158265 0.85603 2.44328 18.73961 -0.034761 0.012493 0.013574 6.33065 7.44999 12.32836 -0.000664 0.019161 -0.023436 4.46127 7.39357 18.73961 -0.034761 0.012493 0.013574 2.72542 2.49969 12.32836 -0.000664 0.019161 -0.023436 3.30933 8.78480 20.40070 0.002719 -0.015599 0.015577 3.88563 0.40431 11.74938 0.007330 -0.036916 -0.072342 6.91456 3.83450 20.40070 0.002719 -0.015599 0.015577 0.28040 5.35460 11.74938 0.007330 -0.036916 -0.072342 3.06757 9.28219 18.03373 -0.000141 -0.055551 0.051646 3.58486 1.01256 14.08887 0.016874 0.014906 -0.047464 6.67281 4.33190 18.03373 -0.000141 -0.055551 0.051646 -0.02037 5.96286 14.08887 0.016874 0.014906 -0.047464 2.05993 7.24992 18.96318 -0.041702 -0.041705 0.015797 5.12718 2.30600 12.69360 0.028584 0.024713 -0.025786 5.66517 2.29962 18.96318 -0.041702 -0.041705 0.015797 1.52194 7.25629 12.69360 0.028584 0.024713 -0.025786 1.18247 0.67873 16.48199 -0.007119 -0.001521 -0.013577 5.39505 8.84190 14.24112 0.006341 0.011826 0.029476 4.78770 5.62903 16.48199 -0.007119 -0.001521 -0.013577 1.78981 3.89161 14.24112 0.006341 0.011826 0.029476 1.91036 5.15491 16.70208 0.025951 0.053331 -0.017411 4.85962 4.65767 13.82121 0.032666 -0.006474 -0.039425 5.51559 0.20462 16.70208 0.025951 0.053331 -0.017411 1.25439 9.60796 13.82121 0.032666 -0.006474 -0.039425 0.52525 7.76085 15.87316 -0.032505 -0.053002 -0.030995 6.64967 1.92659 14.66918 0.034507 -0.042950 0.081284 4.13049 2.81055 15.87316 -0.032505 -0.053002 -0.030995 3.04444 6.87689 14.66918 0.034507 -0.042950 0.081284 1.26154 0.63265 20.60171 0.006224 -0.066631 0.018731 1.31082 7.90028 21.94562 0.053454 -0.006049 -0.024191 4.86678 5.58295 20.60171 0.006224 -0.066631 0.018731 4.91605 2.94999 21.94562 0.053454 -0.006049 -0.024191 1.77366 5.44077 20.78382 -0.012293 0.013543 -0.022334 1.94718 2.83034 22.08967 0.018757 0.047019 -0.008799 5.37890 0.49048 20.78382 -0.012293 0.013543 -0.022334 5.55242 7.78064 22.08967 0.018757 0.047019 -0.008799 3.46795 5.08098 23.12935 0.041850 -0.021460 0.026690 3.27121 3.26471 19.42908 0.024940 0.006385 -0.063452 7.07319 0.13068 23.12935 0.041850 -0.021460 0.026690 6.87645 8.21501 19.42908 0.024940 0.006385 -0.063452 0.94828 1.34284 17.15421 -0.017833 0.034737 0.018736 5.71124 8.32669 13.40042 0.006356 -0.034967 -0.010372 4.55351 6.29313 17.15421 -0.017833 0.034737 0.018736 2.10601 3.37639 13.40042 0.006356 -0.034967 -0.010372 1.87842 0.12267 16.88249 0.006162 -0.007922 0.011225 4.70843 9.51752 13.97914 -0.011169 -0.009792 -0.001461 5.48366 5.07296 16.88249 0.006162 -0.007922 0.011225 1.10320 4.56723 13.97914 -0.011169 -0.009792 -0.001461 1.21480 4.52115 16.44744 -0.027375 -0.013948 -0.020686 5.72049 5.16388 13.87362 -0.004559 0.003967 0.013680 4.82004 9.47144 16.44744 -0.027375 -0.013948 -0.020686 2.11525 0.21359 13.87362 -0.004559 0.003967 0.013680 1.48495 6.03274 16.54971 0.020720 -0.014691 0.044890 4.97056 3.88015 13.19885 -0.001609 0.021859 0.011033 5.09018 1.08244 16.54971 0.020720 -0.014691 0.044890 1.36533 8.83044 13.19885 -0.001609 0.021859 0.011033 1.44003 7.87237 15.51998 0.020931 0.000520 -0.001365 6.06508 2.03062 13.81026 -0.005819 0.005303 -0.041452 5.04527 2.92207 15.51998 0.020931 0.000520 -0.001365 2.45985 6.98092 13.81026 -0.005819 0.005303 -0.041452 0.16844 7.06843 15.18266 -0.007185 0.015293 -0.002355 0.26592 2.42620 14.48747 0.019476 -0.002764 -0.022648 3.77367 2.11814 15.18266 -0.007185 0.015293 -0.002355 3.87115 7.37650 14.48747 0.019476 -0.002764 -0.022648 1.08554 1.22862 19.80210 -0.013470 -0.007899 -0.001025 1.24810 6.94916 21.66734 -0.001756 0.040821 -0.001266 4.69078 6.17892 19.80210 -0.013470 -0.007899 -0.001025 4.85333 1.99886 21.66734 -0.001756 0.040821 -0.001266 2.09073 0.11519 20.38974 -0.044209 0.001994 0.024881 2.13703 8.19320 21.45362 -0.052545 0.013268 0.019901 5.69597 5.06549 20.38974 -0.044209 0.001994 0.024881 5.74226 3.24290 21.45362 -0.052545 0.013268 0.019901 0.97173 4.87365 20.55869 -0.017069 0.008343 -0.022089 1.05837 3.23320 22.06044 0.010836 -0.009996 -0.070714 4.57697 -0.07665 20.55869 -0.017069 0.008343 -0.022089 4.66361 8.18349 22.06044 0.010836 -0.009996 -0.070714 1.92661 6.04636 19.97705 -0.011349 -0.016444 0.031170 1.79332 1.96565 21.61213 0.011285 -0.031303 -0.016236 5.53184 1.09607 19.97705 -0.011349 -0.016444 0.031170 5.39855 6.91595 21.61213 0.011285 -0.031303 -0.016236 2.68342 5.54421 23.46643 -0.018760 0.034051 0.032481 2.44770 3.12004 18.90175 0.033707 -0.008237 0.037966 6.28865 0.59391 23.46643 -0.018760 0.034051 0.032481 6.05294 8.07034 18.90175 0.033707 -0.008237 0.037966 0.12185 -0.52234 23.80423 -0.024470 0.025784 -0.026555 0.45588 7.89690 18.92484 -0.023849 0.008142 0.018666 3.72709 4.42796 23.80423 -0.024470 0.025784 -0.026555 4.06112 2.94660 18.92484 -0.023849 0.008142 0.018666 ----------------------------------------------------------------------------------- total drift: -0.004382 0.022625 -0.016940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6529967861 eV energy without entropy= -504.6487560838 energy(sigma->0) = -504.65087643 d Force = 0.1446115E-02[ 0.129E-02, 0.160E-02] d Energy = 0.1498963E-02-0.528E-04 d Force = 0.2684406E+01[ 0.269E+01, 0.268E+01] d Ewald = 0.2684408E+01-0.206E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001499 1 .order -0.001446 -0.001601 -0.001291 (g-gl).g = 0.190E-01 g.g = 0.185E-01 gl.gl = 0.971E-02 g(Force) = 0.185E-01 g(Stress)= 0.000E+00 ortho = 0.340E-04 gamma = 1.95827 trial = 0.08648 opt step = 0.34593 (harmonic = 0.44582) maximal distance =0.00626262 next E = -504.655626 (d E = -0.00413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2136219E-02 (-0.2364421E+00) number of electron 320.0000012 magnetization augmentation part 24.2852633 magnetization free energy = -0.499356128310E+03 energy without entropy= -0.499351684561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4328893E-02 (-0.4874603E-02) number of electron 320.0000012 magnetization augmentation part 24.2873792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 0.9548 free energy = -0.499360457203E+03 energy without entropy= -0.499356595552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2424482E-03 (-0.1035000E-03) number of electron 320.0000012 magnetization augmentation part 24.2860129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 0.9490 1.8798 free energy = -0.499360214755E+03 energy without entropy= -0.499355918983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1756163E-04 (-0.8998481E-04) number of electron 320.0000012 magnetization augmentation part 24.2876786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 2.1306 0.8578 0.8578 free energy = -0.499360197193E+03 energy without entropy= -0.499356515926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1526215E-04 (-0.1872074E-04) number of electron 320.0000012 magnetization augmentation part 24.2858231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 2.3125 0.9828 0.9828 0.6819 free energy = -0.499360181931E+03 energy without entropy= -0.499355818739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6101327E-06 (-0.5830109E-05) number of electron 320.0000012 magnetization augmentation part 24.2858231 magnetization free energy = -0.499360182541E+03 energy without entropy= -0.499356207838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5651 2 -41.5651 3 -44.6513 4 -44.6513 5-100.0007 6 -95.9353 7-100.0007 8 -95.9353 9 -79.7799 10 -75.5957 11 -79.7799 12 -75.5957 13 -80.0463 14 -75.2197 15 -80.0463 16 -75.2197 17 -79.3319 18 -76.0690 19 -79.3319 20 -76.0690 21 -79.6793 22 -75.8715 23 -79.6793 24 -75.8715 25 -78.4487 26 -77.0263 27 -78.4487 28 -77.0263 29 -78.4696 30 -76.5580 31 -78.4696 32 -76.5580 33 -77.4930 34 -77.2567 35 -77.4930 36 -77.2567 37 -80.7193 38 -80.7236 39 -80.7193 40 -80.7236 41 -80.6385 42 -80.8192 43 -80.6385 44 -80.8192 45 -81.7468 46 -79.9216 47 -81.7468 48 -79.9216 49 -42.3904 50 -39.4375 51 -42.3904 52 -39.4375 53 -42.2245 54 -40.3172 55 -42.2245 56 -40.3172 57 -42.3435 58 -39.7952 59 -42.3435 60 -39.7952 61 -41.9532 62 -39.6582 63 -41.9532 64 -39.6582 65 -41.2764 66 -39.6236 67 -41.2764 68 -39.6236 69 -39.9746 70 -40.9928 71 -39.9746 72 -40.9928 73 -43.6000 74 -44.2236 75 -43.6000 76 -44.2236 77 -44.0084 78 -43.9736 79 -44.0084 80 -43.9736 81 -43.7796 82 -44.7836 83 -43.7796 84 -44.7836 85 -43.4555 86 -43.9858 87 -43.4555 88 -43.9858 89 -45.6355 90 -43.2699 91 -45.6355 92 -43.2699 93 -45.5323 94 -43.2235 95 -45.5323 96 -43.2235 E-fermi : -1.7557 XC(G=0): -4.2828 alpha+bet : -3.1374 Fermi energy: -1.7557345719 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4423 2.00000 2 -28.4243 2.00000 3 -26.4533 2.00000 4 -26.4448 2.00000 5 -25.7144 2.00000 6 -25.6405 2.00000 7 -25.5242 2.00000 8 -25.4710 2.00000 9 -25.3863 2.00000 10 -25.1904 2.00000 11 -25.0604 2.00000 12 -25.0476 2.00000 13 -24.5989 2.00000 14 -24.5965 2.00000 15 -24.3438 2.00000 16 -24.3222 2.00000 17 -24.2854 2.00000 18 -24.2704 2.00000 19 -24.2655 2.00000 20 -24.2552 2.00000 21 -24.0784 2.00000 22 -23.9680 2.00000 23 -23.2632 2.00000 24 -23.2358 2.00000 25 -23.1540 2.00000 26 -23.1500 2.00000 27 -22.1169 2.00000 28 -22.1155 2.00000 29 -21.7735 2.00000 30 -21.7688 2.00000 31 -21.5578 2.00000 32 -21.4769 2.00000 33 -21.2125 2.00000 34 -21.1117 2.00000 35 -20.2872 2.00000 36 -20.2340 2.00000 37 -20.2141 2.00000 38 -20.1793 2.00000 39 -19.9857 2.00000 40 -19.9161 2.00000 41 -14.7704 2.00000 42 -14.3571 2.00000 43 -14.3103 2.00000 44 -14.3011 2.00000 45 -13.8044 2.00000 46 -13.6742 2.00000 47 -13.3699 2.00000 48 -13.2398 2.00000 49 -13.0699 2.00000 50 -12.9629 2.00000 51 -12.9117 2.00000 52 -12.7867 2.00000 53 -12.7167 2.00000 54 -12.6118 2.00000 55 -12.0319 2.00000 56 -11.8246 2.00000 57 -11.6537 2.00000 58 -11.5484 2.00000 59 -11.5274 2.00000 60 -11.3764 2.00000 61 -11.3177 2.00000 62 -11.1372 2.00000 63 -10.9835 2.00000 64 -10.8979 2.00000 65 -10.8010 2.00000 66 -10.7721 2.00000 67 -10.6803 2.00000 68 -10.6036 2.00000 69 -10.5076 2.00000 70 -10.4861 2.00000 71 -10.3702 2.00000 72 -10.1882 2.00000 73 -10.0954 2.00000 74 -10.0203 2.00000 75 -10.0140 2.00000 76 -9.9694 2.00000 77 -9.9080 2.00000 78 -9.7336 2.00000 79 -9.7227 2.00000 80 -9.7202 2.00000 81 -9.6597 2.00000 82 -9.5834 2.00000 83 -9.5205 2.00000 84 -9.3744 2.00000 85 -9.1303 2.00000 86 -8.8287 2.00000 87 -8.6587 2.00000 88 -8.6438 2.00000 89 -8.5372 2.00000 90 -8.4312 2.00000 91 -8.4283 2.00000 92 -8.3760 2.00000 93 -8.3692 2.00000 94 -8.3081 2.00000 95 -8.1370 2.00000 96 -8.1094 2.00000 97 -8.0807 2.00000 98 -8.0130 2.00000 99 -7.9623 2.00000 100 -7.9240 2.00000 101 -7.9070 2.00000 102 -7.8648 2.00000 103 -7.8177 2.00000 104 -7.7831 2.00000 105 -7.7773 2.00000 106 -7.7614 2.00000 107 -7.7021 2.00000 108 -7.6651 2.00000 109 -7.6624 2.00000 110 -7.6026 2.00000 111 -7.5699 2.00000 112 -7.4512 2.00000 113 -7.4107 2.00000 114 -7.2406 2.00000 115 -7.0454 2.00000 116 -6.8767 2.00000 117 -6.8146 2.00000 118 -6.7392 2.00000 119 -6.7079 2.00000 120 -6.7002 2.00000 121 -6.6575 2.00000 122 -6.6375 2.00000 123 -6.4272 2.00000 124 -6.4145 2.00000 125 -6.2425 2.00000 126 -6.2284 2.00000 127 -6.1258 2.00000 128 -6.1135 2.00000 129 -6.0757 2.00000 130 -5.9699 2.00000 131 -5.9688 2.00000 132 -5.9127 2.00000 133 -5.3325 2.00000 134 -5.3068 2.00000 135 -5.2721 2.00000 136 -5.1920 2.00000 137 -4.9853 2.00000 138 -4.9309 2.00000 139 -4.8051 2.00000 140 -4.6877 2.00000 141 -4.4677 2.00000 142 -4.4206 2.00000 143 -4.3381 2.00000 144 -4.2205 2.00000 145 -4.1868 2.00000 146 -4.0756 2.00000 147 -3.8608 2.00000 148 -3.8405 2.00000 149 -3.7178 2.00000 150 -3.7046 2.00000 151 -3.6098 2.00000 152 -3.5813 2.00000 153 -3.4641 2.00000 154 -3.3540 2.00000 155 -2.3803 2.00000 156 -2.3206 2.00000 157 -2.1591 2.00000 158 -2.0586 2.00000 159 -1.8569 1.99577 160 -1.8277 1.95821 161 -1.7043 0.14549 162 -0.5077 0.00000 163 -0.0614 0.00000 164 0.1526 0.00000 165 0.7082 0.00000 166 1.0825 0.00000 167 1.4534 0.00000 168 1.7002 0.00000 169 1.8306 0.00000 170 1.9052 0.00000 171 1.9751 0.00000 172 2.1571 0.00000 173 2.4360 0.00000 174 2.4809 0.00000 175 2.7050 0.00000 176 2.7129 0.00000 177 2.8273 0.00000 178 2.8876 0.00000 179 2.9160 0.00000 180 3.0003 0.00000 181 3.0011 0.00000 182 3.0973 0.00000 183 3.1620 0.00000 184 3.2099 0.00000 185 3.2718 0.00000 186 3.4569 0.00000 187 3.5087 0.00000 188 3.6896 0.00000 189 3.6903 0.00000 190 3.7702 0.00000 191 3.8586 0.00000 192 3.9473 0.00000 193 4.0068 0.00000 194 4.1477 0.00000 195 4.1770 0.00000 196 4.2155 0.00000 197 4.3218 0.00000 198 4.3448 0.00000 199 4.4682 0.00000 200 4.4923 0.00000 201 4.6803 0.00000 202 4.7605 0.00000 203 4.9027 0.00000 204 4.9607 0.00000 205 5.0728 0.00000 206 5.1615 0.00000 207 5.1934 0.00000 208 5.2424 0.00000 209 5.2446 0.00000 210 5.3379 0.00000 211 5.3762 0.00000 212 5.4359 0.00000 213 5.5169 0.00000 214 5.5725 0.00000 215 5.6461 0.00000 216 5.6601 0.00000 217 5.7180 0.00000 218 5.7677 0.00000 219 5.7876 0.00000 220 5.8813 0.00000 221 5.9238 0.00000 222 5.9395 0.00000 223 5.9626 0.00000 224 6.0604 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4355 2.00000 2 -28.4265 2.00000 3 -26.4509 2.00000 4 -26.4467 2.00000 5 -25.6984 2.00000 6 -25.6617 2.00000 7 -25.5145 2.00000 8 -25.4871 2.00000 9 -25.3389 2.00000 10 -25.2391 2.00000 11 -25.0692 2.00000 12 -25.0624 2.00000 13 -24.6574 2.00000 14 -24.6451 2.00000 15 -24.3415 2.00000 16 -24.3372 2.00000 17 -24.3291 2.00000 18 -24.3265 2.00000 19 -24.1522 2.00000 20 -24.1226 2.00000 21 -24.0459 2.00000 22 -23.9696 2.00000 23 -23.2594 2.00000 24 -23.2459 2.00000 25 -23.1509 2.00000 26 -23.1493 2.00000 27 -22.1136 2.00000 28 -22.1126 2.00000 29 -21.8005 2.00000 30 -21.8003 2.00000 31 -21.5144 2.00000 32 -21.4735 2.00000 33 -21.1811 2.00000 34 -21.1334 2.00000 35 -20.2702 2.00000 36 -20.2390 2.00000 37 -20.2171 2.00000 38 -20.2043 2.00000 39 -19.9630 2.00000 40 -19.9282 2.00000 41 -14.7562 2.00000 42 -14.5764 2.00000 43 -14.3152 2.00000 44 -14.3059 2.00000 45 -13.8061 2.00000 46 -13.7241 2.00000 47 -13.3044 2.00000 48 -13.2581 2.00000 49 -13.0821 2.00000 50 -13.0293 2.00000 51 -12.9651 2.00000 52 -12.8893 2.00000 53 -12.6616 2.00000 54 -12.5012 2.00000 55 -11.9503 2.00000 56 -11.8881 2.00000 57 -11.5467 2.00000 58 -11.4927 2.00000 59 -11.3814 2.00000 60 -11.2803 2.00000 61 -11.2305 2.00000 62 -11.1339 2.00000 63 -10.9423 2.00000 64 -10.8993 2.00000 65 -10.7678 2.00000 66 -10.6965 2.00000 67 -10.6938 2.00000 68 -10.6890 2.00000 69 -10.5519 2.00000 70 -10.5368 2.00000 71 -10.2734 2.00000 72 -10.1641 2.00000 73 -10.1208 2.00000 74 -10.0209 2.00000 75 -9.9799 2.00000 76 -9.9397 2.00000 77 -9.9200 2.00000 78 -9.8985 2.00000 79 -9.7081 2.00000 80 -9.6910 2.00000 81 -9.6576 2.00000 82 -9.5765 2.00000 83 -9.4712 2.00000 84 -9.3656 2.00000 85 -9.0643 2.00000 86 -8.8235 2.00000 87 -8.7674 2.00000 88 -8.6637 2.00000 89 -8.5366 2.00000 90 -8.4537 2.00000 91 -8.4380 2.00000 92 -8.4275 2.00000 93 -8.2885 2.00000 94 -8.2605 2.00000 95 -8.1098 2.00000 96 -8.0789 2.00000 97 -8.0600 2.00000 98 -8.0423 2.00000 99 -8.0355 2.00000 100 -8.0125 2.00000 101 -7.9608 2.00000 102 -7.9555 2.00000 103 -7.8710 2.00000 104 -7.8280 2.00000 105 -7.7503 2.00000 106 -7.7154 2.00000 107 -7.6652 2.00000 108 -7.6426 2.00000 109 -7.6023 2.00000 110 -7.5797 2.00000 111 -7.5589 2.00000 112 -7.4607 2.00000 113 -7.4081 2.00000 114 -7.3844 2.00000 115 -6.9795 2.00000 116 -6.9442 2.00000 117 -6.7991 2.00000 118 -6.7642 2.00000 119 -6.7193 2.00000 120 -6.7193 2.00000 121 -6.6326 2.00000 122 -6.5880 2.00000 123 -6.3513 2.00000 124 -6.3262 2.00000 125 -6.2606 2.00000 126 -6.2576 2.00000 127 -6.2116 2.00000 128 -6.1052 2.00000 129 -6.0752 2.00000 130 -6.0712 2.00000 131 -6.0186 2.00000 132 -5.9955 2.00000 133 -5.3545 2.00000 134 -5.3172 2.00000 135 -5.2724 2.00000 136 -5.2007 2.00000 137 -4.9632 2.00000 138 -4.9298 2.00000 139 -4.7928 2.00000 140 -4.7361 2.00000 141 -4.4516 2.00000 142 -4.4412 2.00000 143 -4.2803 2.00000 144 -4.2362 2.00000 145 -4.1911 2.00000 146 -4.1493 2.00000 147 -3.8689 2.00000 148 -3.8628 2.00000 149 -3.6922 2.00000 150 -3.6854 2.00000 151 -3.6122 2.00000 152 -3.6066 2.00000 153 -3.4245 2.00000 154 -3.3702 2.00000 155 -2.3536 2.00000 156 -2.3252 2.00000 157 -2.1303 2.00000 158 -2.0807 2.00000 159 -1.8566 1.99567 160 -1.8425 1.98588 161 -1.3519 0.00000 162 -0.6127 0.00000 163 0.1479 0.00000 164 0.2334 0.00000 165 0.5409 0.00000 166 0.9846 0.00000 167 1.3145 0.00000 168 1.5204 0.00000 169 1.6879 0.00000 170 1.8177 0.00000 171 2.1189 0.00000 172 2.2857 0.00000 173 2.4111 0.00000 174 2.4627 0.00000 175 2.6001 0.00000 176 2.6959 0.00000 177 2.7457 0.00000 178 2.8875 0.00000 179 3.0531 0.00000 180 3.0988 0.00000 181 3.1656 0.00000 182 3.1817 0.00000 183 3.3020 0.00000 184 3.3263 0.00000 185 3.3379 0.00000 186 3.4202 0.00000 187 3.4480 0.00000 188 3.6475 0.00000 189 3.7400 0.00000 190 3.7849 0.00000 191 3.8656 0.00000 192 4.0216 0.00000 193 4.0567 0.00000 194 4.1425 0.00000 195 4.1449 0.00000 196 4.3762 0.00000 197 4.4421 0.00000 198 4.5169 0.00000 199 4.5440 0.00000 200 4.6573 0.00000 201 4.7354 0.00000 202 4.7407 0.00000 203 4.8281 0.00000 204 4.8974 0.00000 205 4.9025 0.00000 206 4.9980 0.00000 207 5.0631 0.00000 208 5.1535 0.00000 209 5.1778 0.00000 210 5.3614 0.00000 211 5.3836 0.00000 212 5.4453 0.00000 213 5.4736 0.00000 214 5.5203 0.00000 215 5.5905 0.00000 216 5.5956 0.00000 217 5.6536 0.00000 218 5.7859 0.00000 219 5.7970 0.00000 220 5.8527 0.00000 221 5.9268 0.00000 222 5.9428 0.00000 223 5.9877 0.00000 224 6.0065 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4333 2.00000 2 -28.4333 2.00000 3 -26.4490 2.00000 4 -26.4490 2.00000 5 -25.6716 2.00000 6 -25.6716 2.00000 7 -25.5395 2.00000 8 -25.5395 2.00000 9 -25.2236 2.00000 10 -25.2236 2.00000 11 -25.0868 2.00000 12 -25.0868 2.00000 13 -24.5972 2.00000 14 -24.5972 2.00000 15 -24.3331 2.00000 16 -24.3331 2.00000 17 -24.2750 2.00000 18 -24.2750 2.00000 19 -24.2644 2.00000 20 -24.2644 2.00000 21 -24.0179 2.00000 22 -24.0179 2.00000 23 -23.2501 2.00000 24 -23.2501 2.00000 25 -23.1520 2.00000 26 -23.1520 2.00000 27 -22.1163 2.00000 28 -22.1163 2.00000 29 -21.7722 2.00000 30 -21.7722 2.00000 31 -21.5156 2.00000 32 -21.5156 2.00000 33 -21.1657 2.00000 34 -21.1657 2.00000 35 -20.2573 2.00000 36 -20.2573 2.00000 37 -20.1960 2.00000 38 -20.1960 2.00000 39 -19.9518 2.00000 40 -19.9518 2.00000 41 -14.6161 2.00000 42 -14.6161 2.00000 43 -14.3114 2.00000 44 -14.3114 2.00000 45 -13.5556 2.00000 46 -13.5556 2.00000 47 -13.4052 2.00000 48 -13.4052 2.00000 49 -13.0186 2.00000 50 -13.0186 2.00000 51 -12.8675 2.00000 52 -12.8675 2.00000 53 -12.7341 2.00000 54 -12.7341 2.00000 55 -11.8455 2.00000 56 -11.8455 2.00000 57 -11.5860 2.00000 58 -11.5860 2.00000 59 -11.4272 2.00000 60 -11.4272 2.00000 61 -11.2928 2.00000 62 -11.2928 2.00000 63 -10.8914 2.00000 64 -10.8914 2.00000 65 -10.7511 2.00000 66 -10.7511 2.00000 67 -10.6864 2.00000 68 -10.6864 2.00000 69 -10.6329 2.00000 70 -10.6329 2.00000 71 -10.2397 2.00000 72 -10.2397 2.00000 73 -10.0251 2.00000 74 -10.0251 2.00000 75 -9.9493 2.00000 76 -9.9493 2.00000 77 -9.8009 2.00000 78 -9.8009 2.00000 79 -9.7278 2.00000 80 -9.7278 2.00000 81 -9.6437 2.00000 82 -9.6437 2.00000 83 -9.4752 2.00000 84 -9.4752 2.00000 85 -8.9292 2.00000 86 -8.9292 2.00000 87 -8.6512 2.00000 88 -8.6512 2.00000 89 -8.5036 2.00000 90 -8.5036 2.00000 91 -8.3949 2.00000 92 -8.3949 2.00000 93 -8.3706 2.00000 94 -8.3706 2.00000 95 -8.1123 2.00000 96 -8.1123 2.00000 97 -8.0340 2.00000 98 -8.0340 2.00000 99 -7.9809 2.00000 100 -7.9809 2.00000 101 -7.9076 2.00000 102 -7.9076 2.00000 103 -7.7974 2.00000 104 -7.7974 2.00000 105 -7.7288 2.00000 106 -7.7288 2.00000 107 -7.6687 2.00000 108 -7.6687 2.00000 109 -7.5914 2.00000 110 -7.5914 2.00000 111 -7.4695 2.00000 112 -7.4695 2.00000 113 -7.3832 2.00000 114 -7.3832 2.00000 115 -7.0229 2.00000 116 -7.0229 2.00000 117 -6.8083 2.00000 118 -6.8083 2.00000 119 -6.7513 2.00000 120 -6.7513 2.00000 121 -6.5929 2.00000 122 -6.5929 2.00000 123 -6.3811 2.00000 124 -6.3811 2.00000 125 -6.1990 2.00000 126 -6.1990 2.00000 127 -6.1113 2.00000 128 -6.1113 2.00000 129 -6.0632 2.00000 130 -6.0632 2.00000 131 -5.9440 2.00000 132 -5.9440 2.00000 133 -5.2843 2.00000 134 -5.2843 2.00000 135 -5.2408 2.00000 136 -5.2408 2.00000 137 -4.9671 2.00000 138 -4.9671 2.00000 139 -4.7394 2.00000 140 -4.7394 2.00000 141 -4.4327 2.00000 142 -4.4327 2.00000 143 -4.2583 2.00000 144 -4.2583 2.00000 145 -4.1790 2.00000 146 -4.1790 2.00000 147 -3.8613 2.00000 148 -3.8613 2.00000 149 -3.6817 2.00000 150 -3.6817 2.00000 151 -3.6285 2.00000 152 -3.6285 2.00000 153 -3.4004 2.00000 154 -3.4004 2.00000 155 -2.3431 2.00000 156 -2.3431 2.00000 157 -2.1084 2.00000 158 -2.1084 2.00000 159 -1.8471 1.99025 160 -1.8471 1.99025 161 -1.2941 0.00000 162 -1.2941 0.00000 163 0.3096 0.00000 164 0.3096 0.00000 165 1.1231 0.00000 166 1.1231 0.00000 167 1.2965 0.00000 168 1.2965 0.00000 169 1.7493 0.00000 170 1.7493 0.00000 171 2.0360 0.00000 172 2.0360 0.00000 173 2.4460 0.00000 174 2.4460 0.00000 175 2.6541 0.00000 176 2.6541 0.00000 177 2.9005 0.00000 178 2.9005 0.00000 179 3.0413 0.00000 180 3.0413 0.00000 181 3.1233 0.00000 182 3.1233 0.00000 183 3.2684 0.00000 184 3.2684 0.00000 185 3.3037 0.00000 186 3.3037 0.00000 187 3.5594 0.00000 188 3.5594 0.00000 189 3.6952 0.00000 190 3.6952 0.00000 191 3.9380 0.00000 192 3.9380 0.00000 193 4.2243 0.00000 194 4.2243 0.00000 195 4.3207 0.00000 196 4.3207 0.00000 197 4.4635 0.00000 198 4.4635 0.00000 199 4.5655 0.00000 200 4.5655 0.00000 201 4.7194 0.00000 202 4.7194 0.00000 203 4.8579 0.00000 204 4.8579 0.00000 205 4.9404 0.00000 206 4.9404 0.00000 207 5.0724 0.00000 208 5.0724 0.00000 209 5.1320 0.00000 210 5.1320 0.00000 211 5.3790 0.00000 212 5.3790 0.00000 213 5.4697 0.00000 214 5.4697 0.00000 215 5.5726 0.00000 216 5.5726 0.00000 217 5.6816 0.00000 218 5.6816 0.00000 219 5.7328 0.00000 220 5.7328 0.00000 221 5.8333 0.00000 222 5.8333 0.00000 223 5.9065 0.00000 224 5.9065 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4315 2.00000 2 -28.4304 2.00000 3 -26.4489 2.00000 4 -26.4486 2.00000 5 -25.6703 2.00000 6 -25.6578 2.00000 7 -25.5579 2.00000 8 -25.5464 2.00000 9 -25.2242 2.00000 10 -25.2043 2.00000 11 -25.1344 2.00000 12 -25.0689 2.00000 13 -24.6640 2.00000 14 -24.6546 2.00000 15 -24.3372 2.00000 16 -24.3333 2.00000 17 -24.3313 2.00000 18 -24.3301 2.00000 19 -24.1477 2.00000 20 -24.1288 2.00000 21 -24.0231 2.00000 22 -23.9844 2.00000 23 -23.2586 2.00000 24 -23.2460 2.00000 25 -23.1507 2.00000 26 -23.1505 2.00000 27 -22.1138 2.00000 28 -22.1125 2.00000 29 -21.8082 2.00000 30 -21.7973 2.00000 31 -21.5049 2.00000 32 -21.4713 2.00000 33 -21.1874 2.00000 34 -21.1339 2.00000 35 -20.2704 2.00000 36 -20.2441 2.00000 37 -20.2094 2.00000 38 -20.2073 2.00000 39 -19.9653 2.00000 40 -19.9251 2.00000 41 -14.6889 2.00000 42 -14.6825 2.00000 43 -14.3188 2.00000 44 -14.3043 2.00000 45 -13.6750 2.00000 46 -13.6351 2.00000 47 -13.3832 2.00000 48 -13.3587 2.00000 49 -13.0833 2.00000 50 -13.0705 2.00000 51 -12.9514 2.00000 52 -12.9212 2.00000 53 -12.6779 2.00000 54 -12.5227 2.00000 55 -11.8210 2.00000 56 -11.7022 2.00000 57 -11.6292 2.00000 58 -11.6009 2.00000 59 -11.3950 2.00000 60 -11.3063 2.00000 61 -11.2468 2.00000 62 -11.0848 2.00000 63 -10.9443 2.00000 64 -10.8801 2.00000 65 -10.7849 2.00000 66 -10.7288 2.00000 67 -10.7287 2.00000 68 -10.6851 2.00000 69 -10.5968 2.00000 70 -10.5178 2.00000 71 -10.2030 2.00000 72 -10.1600 2.00000 73 -10.0714 2.00000 74 -10.0493 2.00000 75 -9.9915 2.00000 76 -9.9188 2.00000 77 -9.9080 2.00000 78 -9.8891 2.00000 79 -9.6962 2.00000 80 -9.6775 2.00000 81 -9.6455 2.00000 82 -9.6157 2.00000 83 -9.4455 2.00000 84 -9.4304 2.00000 85 -8.9986 2.00000 86 -8.9623 2.00000 87 -8.7503 2.00000 88 -8.6683 2.00000 89 -8.5418 2.00000 90 -8.5187 2.00000 91 -8.4601 2.00000 92 -8.4038 2.00000 93 -8.2699 2.00000 94 -8.2476 2.00000 95 -8.1363 2.00000 96 -8.0877 2.00000 97 -8.0674 2.00000 98 -8.0634 2.00000 99 -8.0182 2.00000 100 -7.9829 2.00000 101 -7.9333 2.00000 102 -7.9265 2.00000 103 -7.8298 2.00000 104 -7.7895 2.00000 105 -7.7741 2.00000 106 -7.7303 2.00000 107 -7.6733 2.00000 108 -7.6032 2.00000 109 -7.5993 2.00000 110 -7.5674 2.00000 111 -7.4845 2.00000 112 -7.4606 2.00000 113 -7.3942 2.00000 114 -7.3506 2.00000 115 -7.0938 2.00000 116 -6.9663 2.00000 117 -6.9003 2.00000 118 -6.7855 2.00000 119 -6.7488 2.00000 120 -6.6758 2.00000 121 -6.6024 2.00000 122 -6.5619 2.00000 123 -6.3974 2.00000 124 -6.3020 2.00000 125 -6.2566 2.00000 126 -6.2269 2.00000 127 -6.1961 2.00000 128 -6.1412 2.00000 129 -6.0809 2.00000 130 -6.0606 2.00000 131 -6.0130 2.00000 132 -5.9990 2.00000 133 -5.3791 2.00000 134 -5.2923 2.00000 135 -5.2620 2.00000 136 -5.1700 2.00000 137 -4.9579 2.00000 138 -4.9224 2.00000 139 -4.7939 2.00000 140 -4.7747 2.00000 141 -4.4838 2.00000 142 -4.3807 2.00000 143 -4.3072 2.00000 144 -4.2476 2.00000 145 -4.1788 2.00000 146 -4.1425 2.00000 147 -3.8692 2.00000 148 -3.8558 2.00000 149 -3.7299 2.00000 150 -3.6551 2.00000 151 -3.6272 2.00000 152 -3.6170 2.00000 153 -3.4044 2.00000 154 -3.3710 2.00000 155 -2.3682 2.00000 156 -2.3205 2.00000 157 -2.1369 2.00000 158 -2.0683 2.00000 159 -1.8536 1.99438 160 -1.8410 1.98408 161 -1.0676 0.00000 162 -0.9559 0.00000 163 0.0144 0.00000 164 0.0927 0.00000 165 0.7969 0.00000 166 1.0020 0.00000 167 1.4851 0.00000 168 1.5525 0.00000 169 1.8977 0.00000 170 1.9017 0.00000 171 2.0406 0.00000 172 2.1115 0.00000 173 2.5073 0.00000 174 2.5116 0.00000 175 2.6071 0.00000 176 2.7152 0.00000 177 2.8079 0.00000 178 2.8081 0.00000 179 2.9753 0.00000 180 3.0477 0.00000 181 3.1504 0.00000 182 3.1622 0.00000 183 3.2125 0.00000 184 3.2687 0.00000 185 3.3193 0.00000 186 3.3466 0.00000 187 3.6127 0.00000 188 3.6324 0.00000 189 3.6697 0.00000 190 3.6890 0.00000 191 3.8185 0.00000 192 3.8214 0.00000 193 4.1006 0.00000 194 4.1457 0.00000 195 4.2951 0.00000 196 4.3073 0.00000 197 4.4014 0.00000 198 4.4505 0.00000 199 4.5803 0.00000 200 4.6550 0.00000 201 4.7152 0.00000 202 4.8243 0.00000 203 4.8432 0.00000 204 4.9368 0.00000 205 4.9426 0.00000 206 4.9786 0.00000 207 5.0342 0.00000 208 5.1855 0.00000 209 5.2092 0.00000 210 5.3179 0.00000 211 5.4039 0.00000 212 5.4172 0.00000 213 5.4589 0.00000 214 5.5187 0.00000 215 5.6038 0.00000 216 5.6342 0.00000 217 5.6951 0.00000 218 5.6981 0.00000 219 5.7564 0.00000 220 5.7925 0.00000 221 5.8535 0.00000 222 5.8764 0.00000 223 5.9783 0.00000 224 6.0080 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.350 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.018 -0.002 0.005 -0.003 0.009 0.018 -0.011 -0.016 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.004 -0.006 -0.001 -0.001 -0.016 -0.043 0.001 0.010 0.097 -0.009 -0.001 -0.010 0.001 -0.002 0.002 0.004 0.015 -0.006 0.018 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.004 -0.002 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.018 -0.001 -0.006 0.002 -0.001 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.016 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.009 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.009 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289196 Edisp (eV): -5.29608 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78818.04729 79093.47416-85658.85723 -356.60694 431.62567 227.04916 Hartree 83579.26832 83877.98046-77935.41222 -158.79037 207.85813 151.35990 E(xc) -1470.23710 -1470.09335 -1473.52840 -0.91995 1.15974 0.48351 Local ************************159230.25065 471.81869 -591.88153 -368.89876 n-local -843.38705 -835.99787 -855.37559 -3.01836 1.49189 0.81978 augment 206.29233 209.74350 219.89783 2.80896 -3.12916 -0.48418 Kinetic 6055.84661 6091.37828 6263.03701 44.80307 -46.67625 -10.43385 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72015 -6.63510 -5.81856 0.04476 0.03173 -0.00431 ------------------------------------------------------------------------------------- Total 3.14319 -1.66629 -3.06786 0.13986 0.48023 -0.10876 in kB 2.71321 -1.43834 -2.64818 0.12073 0.41454 -0.09388 external pressure = -0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.365E+01 0.131E+01 0.146E+03 -.297E+01 -.927E+00 -.148E+03 -.671E+00 -.392E+00 0.147E+01 0.133E-03 0.419E-03 0.384E-02 0.365E+01 0.131E+01 0.146E+03 -.297E+01 -.927E+00 -.148E+03 -.671E+00 -.392E+00 0.147E+01 0.133E-03 0.419E-03 0.384E-02 0.391E+00 -.865E+00 -.276E+03 -.665E+00 0.327E+00 0.275E+03 0.271E+00 0.547E+00 0.112E+01 0.147E-03 0.771E-04 0.138E-02 0.391E+00 -.865E+00 -.276E+03 -.665E+00 0.327E+00 0.275E+03 0.271E+00 0.547E+00 0.112E+01 0.147E-03 0.771E-04 0.138E-02 -.950E+01 -.847E+01 -.291E+03 0.794E+01 0.998E+01 0.285E+03 0.164E+01 -.152E+01 0.564E+01 -.146E-02 0.289E-03 0.101E-01 0.634E+01 0.354E+01 0.993E+03 -.779E+01 -.624E+01 -.999E+03 0.139E+01 0.264E+01 0.626E+01 0.145E-02 0.736E-02 0.114E-01 -.950E+01 -.847E+01 -.291E+03 0.794E+01 0.998E+01 0.285E+03 0.164E+01 -.152E+01 0.564E+01 -.146E-02 0.289E-03 0.101E-01 0.634E+01 0.354E+01 0.993E+03 -.779E+01 -.624E+01 -.999E+03 0.139E+01 0.264E+01 0.626E+01 0.145E-02 0.736E-02 0.114E-01 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.126E+03 0.169E+03 -.349E+02 0.212E+02 0.103E+02 0.165E-02 -.106E-03 0.119E-01 0.214E+03 -.148E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 -.185E-02 -.945E-03 0.399E-02 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.126E+03 0.169E+03 -.349E+02 0.212E+02 0.103E+02 0.165E-02 -.106E-03 0.119E-01 0.214E+03 -.148E+03 0.112E+04 -.247E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.173E+02 -.185E-02 -.945E-03 0.399E-02 -.292E+02 -.929E+02 -.847E+03 0.328E+02 0.104E+03 0.879E+03 -.363E+01 -.115E+02 -.312E+02 0.234E-02 -.122E-02 0.135E-01 -.123E+02 0.233E+03 0.126E+04 0.148E+02 -.274E+03 -.129E+04 -.253E+01 0.419E+02 0.334E+02 0.190E-02 -.350E-02 0.211E-02 -.292E+02 -.929E+02 -.847E+03 0.328E+02 0.104E+03 0.879E+03 -.363E+01 -.115E+02 -.312E+02 0.234E-02 -.122E-02 0.135E-01 -.123E+02 0.233E+03 0.126E+04 0.148E+02 -.274E+03 -.129E+04 -.253E+01 0.419E+02 0.334E+02 0.190E-02 -.350E-02 0.211E-02 0.110E+02 -.193E+03 0.524E+02 -.139E+02 0.232E+03 -.848E+02 0.296E+01 -.391E+02 0.324E+02 0.364E-03 0.151E-02 0.185E-01 0.606E+02 0.988E+02 0.483E+03 -.658E+02 -.112E+03 -.454E+03 0.516E+01 0.131E+02 -.292E+02 -.557E-03 -.473E-03 0.162E-01 0.110E+02 -.193E+03 0.524E+02 -.139E+02 0.232E+03 -.848E+02 0.296E+01 -.391E+02 0.324E+02 0.364E-03 0.151E-02 0.185E-01 0.606E+02 0.988E+02 0.483E+03 -.658E+02 -.112E+03 -.454E+03 0.516E+01 0.131E+02 -.292E+02 -.557E-03 -.473E-03 0.162E-01 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.618E+01 0.328E-03 0.125E-02 0.146E-01 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.344E+02 -.195E+02 0.744E+01 -.233E-02 -.746E-03 0.657E-02 0.173E+03 0.147E+03 -.256E+03 -.207E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.618E+01 0.328E-03 0.125E-02 0.146E-01 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.122E+03 -.105E+04 -.344E+02 -.195E+02 0.744E+01 -.233E-02 -.746E-03 0.657E-02 -.986E+01 -.206E+02 0.210E+03 -.202E+01 0.191E+02 -.248E+03 0.119E+02 0.151E+01 0.373E+02 -.545E-02 -.299E-02 0.153E-01 0.161E+02 0.355E+02 0.591E+03 -.781E+01 -.468E+02 -.565E+03 -.830E+01 0.113E+02 -.266E+02 0.243E-02 -.402E-02 0.845E-02 -.986E+01 -.206E+02 0.210E+03 -.202E+01 0.191E+02 -.248E+03 0.119E+02 0.151E+01 0.373E+02 -.545E-02 -.299E-02 0.153E-01 0.161E+02 0.355E+02 0.591E+03 -.781E+01 -.468E+02 -.565E+03 -.830E+01 0.113E+02 -.266E+02 0.243E-02 -.402E-02 0.845E-02 -.387E+02 0.343E+02 0.811E+02 0.760E+02 -.407E+02 -.624E+02 -.373E+02 0.652E+01 -.188E+02 -.469E-02 0.960E-02 0.787E-02 0.486E+02 -.567E+02 0.752E+03 -.725E+02 0.649E+02 -.742E+03 0.240E+02 -.824E+01 -.100E+02 0.237E-03 -.799E-03 0.128E-01 -.387E+02 0.343E+02 0.811E+02 0.760E+02 -.407E+02 -.624E+02 -.373E+02 0.652E+01 -.188E+02 -.469E-02 0.960E-02 0.787E-02 0.486E+02 -.567E+02 0.752E+03 -.725E+02 0.649E+02 -.742E+03 0.240E+02 -.824E+01 -.100E+02 0.237E-03 -.799E-03 0.128E-01 0.555E+02 -.297E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.208E+02 -.110E+02 -.302E+02 0.167E-03 -.475E-02 0.154E-01 -.596E+02 -.817E+01 0.515E+03 0.454E+02 -.585E+01 -.489E+03 0.142E+02 0.140E+02 -.255E+02 0.469E-02 -.144E-02 0.718E-02 0.555E+02 -.297E+02 0.173E+03 -.764E+02 0.407E+02 -.143E+03 0.208E+02 -.110E+02 -.302E+02 0.167E-03 -.475E-02 0.154E-01 -.596E+02 -.817E+01 0.515E+03 0.454E+02 -.585E+01 -.489E+03 0.142E+02 0.140E+02 -.255E+02 0.469E-02 -.144E-02 0.718E-02 0.692E+01 -.192E+01 -.746E+03 -.245E+02 0.292E+01 0.773E+03 0.176E+02 -.103E+01 -.272E+02 0.271E-02 -.788E-02 0.852E-02 0.222E+02 0.503E+01 -.108E+04 -.405E+02 0.133E+02 0.111E+04 0.183E+02 -.183E+02 -.274E+02 0.134E-02 -.251E-02 0.360E-02 0.692E+01 -.192E+01 -.746E+03 -.245E+02 0.292E+01 0.773E+03 0.176E+02 -.103E+01 -.272E+02 0.271E-02 -.788E-02 0.852E-02 0.222E+02 0.503E+01 -.108E+04 -.405E+02 0.133E+02 0.111E+04 0.183E+02 -.183E+02 -.274E+02 0.134E-02 -.251E-02 0.360E-02 0.199E+01 0.121E+01 -.794E+03 0.132E+02 0.127E+01 0.821E+03 -.152E+02 -.247E+01 -.268E+02 0.170E-02 0.373E-02 0.741E-02 -.318E+02 0.198E+02 -.107E+04 0.650E+02 -.111E+02 0.109E+04 -.332E+02 -.867E+01 -.205E+02 -.209E-02 0.734E-02 0.111E-02 0.199E+01 0.121E+01 -.794E+03 0.132E+02 0.127E+01 0.821E+03 -.152E+02 -.247E+01 -.268E+02 0.170E-02 0.373E-02 0.741E-02 -.318E+02 0.198E+02 -.107E+04 0.650E+02 -.111E+02 0.109E+04 -.332E+02 -.867E+01 -.205E+02 -.209E-02 0.734E-02 0.111E-02 -.281E+02 -.428E+02 -.110E+04 0.508E+02 0.533E+02 0.106E+04 -.227E+02 -.105E+02 0.342E+02 0.141E-03 -.107E-02 -.370E-02 0.478E+01 -.874E+01 -.411E+03 -.383E+01 0.201E+02 0.437E+03 -.971E+00 -.114E+02 -.258E+02 0.682E-02 0.302E-02 0.920E-02 -.281E+02 -.428E+02 -.110E+04 0.508E+02 0.533E+02 0.106E+04 -.227E+02 -.105E+02 0.342E+02 0.141E-03 -.107E-02 -.370E-02 0.478E+01 -.874E+01 -.411E+03 -.383E+01 0.201E+02 0.437E+03 -.971E+00 -.114E+02 -.258E+02 0.682E-02 0.302E-02 0.920E-02 0.127E+02 -.472E+02 -.293E+02 -.147E+02 0.530E+02 0.349E+02 0.210E+01 -.582E+01 -.559E+01 -.131E-03 -.204E-04 0.219E-02 0.128E+01 0.143E+02 0.176E+03 0.535E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.489E+01 -.298E-03 0.272E-03 0.210E-02 0.127E+02 -.472E+02 -.293E+02 -.147E+02 0.530E+02 0.349E+02 0.210E+01 -.582E+01 -.559E+01 -.131E-03 -.204E-04 0.219E-02 0.128E+01 0.143E+02 0.176E+03 0.535E+00 -.174E+02 -.181E+03 -.181E+01 0.302E+01 0.489E+01 -.298E-03 0.272E-03 0.210E-02 -.479E+02 0.334E+02 -.199E+01 0.538E+02 -.382E+02 0.523E+01 -.595E+01 0.477E+01 -.320E+01 0.110E-03 -.128E-03 0.235E-02 0.394E+02 -.225E+02 0.130E+03 -.446E+02 0.276E+02 -.132E+03 0.522E+01 -.505E+01 0.190E+01 0.200E-03 -.277E-03 0.203E-02 -.479E+02 0.334E+02 -.199E+01 0.538E+02 -.382E+02 0.523E+01 -.595E+01 0.477E+01 -.320E+01 0.110E-03 -.128E-03 0.235E-02 0.394E+02 -.225E+02 0.130E+03 -.446E+02 0.276E+02 -.132E+03 0.522E+01 -.505E+01 0.190E+01 0.200E-03 -.277E-03 0.203E-02 0.527E+02 0.542E+02 0.477E+02 -.586E+02 -.597E+02 -.498E+02 0.588E+01 0.555E+01 0.212E+01 -.248E-03 0.270E-03 0.213E-02 -.363E+02 -.240E+02 0.115E+03 0.426E+02 0.278E+02 -.114E+03 -.624E+01 -.380E+01 -.432E+00 -.405E-03 0.223E-04 0.204E-02 0.527E+02 0.542E+02 0.477E+02 -.586E+02 -.597E+02 -.498E+02 0.588E+01 0.555E+01 0.212E+01 -.248E-03 0.270E-03 0.213E-02 -.363E+02 -.240E+02 0.115E+03 0.426E+02 0.278E+02 -.114E+03 -.624E+01 -.380E+01 -.432E+00 -.405E-03 0.223E-04 0.204E-02 0.304E+02 -.571E+02 0.277E+02 -.337E+02 0.643E+02 -.288E+02 0.329E+01 -.716E+01 0.115E+01 0.292E-03 -.472E-03 0.220E-02 -.960E+01 0.234E+02 0.191E+03 0.103E+02 -.289E+02 -.195E+03 -.685E+00 0.558E+01 0.459E+01 -.113E-03 0.331E-03 0.141E-02 0.304E+02 -.571E+02 0.277E+02 -.337E+02 0.643E+02 -.288E+02 0.329E+01 -.716E+01 0.115E+01 0.292E-03 -.472E-03 0.220E-02 -.960E+01 0.234E+02 0.191E+03 0.103E+02 -.289E+02 -.195E+03 -.685E+00 0.558E+01 0.459E+01 -.113E-03 0.331E-03 0.141E-02 -.676E+02 -.165E+02 0.713E+02 0.750E+02 0.174E+02 -.741E+02 -.736E+01 -.957E+00 0.284E+01 0.449E-03 -.133E-03 0.224E-02 -.949E+00 -.240E+01 0.161E+03 -.224E+01 0.291E+01 -.165E+03 0.319E+01 -.492E+00 0.467E+01 0.617E-03 -.164E-03 0.180E-02 -.676E+02 -.165E+02 0.713E+02 0.750E+02 0.174E+02 -.741E+02 -.736E+01 -.957E+00 0.284E+01 0.449E-03 -.133E-03 0.224E-02 -.949E+00 -.240E+01 0.161E+03 -.224E+01 0.291E+01 -.165E+03 0.319E+01 -.492E+00 0.467E+01 0.617E-03 -.164E-03 0.180E-02 0.300E+02 0.277E+02 0.821E+02 -.322E+02 -.316E+02 -.859E+02 0.220E+01 0.393E+01 0.383E+01 -.104E-03 -.139E-03 0.231E-02 -.607E+02 -.358E+02 0.111E+03 0.676E+02 0.399E+02 -.112E+03 -.683E+01 -.410E+01 0.140E+01 0.120E-03 -.182E-03 0.182E-02 0.300E+02 0.277E+02 0.821E+02 -.322E+02 -.316E+02 -.859E+02 0.220E+01 0.393E+01 0.383E+01 -.104E-03 -.139E-03 0.231E-02 -.607E+02 -.358E+02 0.111E+03 0.676E+02 0.399E+02 -.112E+03 -.683E+01 -.410E+01 0.140E+01 0.120E-03 -.182E-03 0.182E-02 0.396E+01 -.185E+02 -.422E+02 -.522E+01 0.226E+02 0.367E+02 0.125E+01 -.411E+01 0.545E+01 0.393E-04 -.119E-03 0.146E-02 0.161E+02 0.651E+02 -.152E+03 -.166E+02 -.725E+02 0.150E+03 0.546E+00 0.739E+01 0.209E+01 0.524E-04 0.183E-04 0.397E-03 0.396E+01 -.185E+02 -.422E+02 -.522E+01 0.226E+02 0.367E+02 0.125E+01 -.411E+01 0.545E+01 0.393E-04 -.119E-03 0.146E-02 0.161E+02 0.651E+02 -.152E+03 -.166E+02 -.725E+02 0.150E+03 0.546E+00 0.739E+01 0.209E+01 0.524E-04 0.183E-04 0.397E-03 -.495E+02 0.132E+02 -.101E+03 0.557E+02 -.170E+02 0.992E+02 -.617E+01 0.382E+01 0.147E+01 -.266E-03 -.172E-04 0.141E-02 -.486E+02 -.167E+02 -.143E+03 0.546E+02 0.189E+02 0.140E+03 -.595E+01 -.219E+01 0.345E+01 -.229E-03 -.460E-04 0.517E-03 -.495E+02 0.132E+02 -.101E+03 0.557E+02 -.170E+02 0.992E+02 -.617E+01 0.382E+01 0.147E+01 -.266E-03 -.172E-04 0.141E-02 -.486E+02 -.167E+02 -.143E+03 0.546E+02 0.189E+02 0.140E+03 -.595E+01 -.219E+01 0.345E+01 -.229E-03 -.460E-04 0.517E-03 0.429E+02 0.176E+02 -.108E+03 -.485E+02 -.215E+02 0.107E+03 0.563E+01 0.397E+01 0.150E+01 -.377E-04 0.112E-03 0.136E-02 0.697E+02 -.310E+02 -.180E+03 -.771E+02 0.344E+02 0.180E+03 0.747E+01 -.347E+01 0.314E+00 0.285E-03 0.231E-03 -.171E-04 0.429E+02 0.176E+02 -.108E+03 -.485E+02 -.215E+02 0.107E+03 0.563E+01 0.397E+01 0.150E+01 -.377E-04 0.112E-03 0.136E-02 0.697E+02 -.310E+02 -.180E+03 -.771E+02 0.344E+02 0.180E+03 0.747E+01 -.347E+01 0.314E+00 0.285E-03 0.231E-03 -.171E-04 -.344E+01 -.154E+02 -.499E+02 0.446E+01 0.194E+02 0.447E+02 -.105E+01 -.394E+01 0.526E+01 -.622E-04 0.238E-03 0.175E-02 -.104E+01 0.561E+02 -.137E+03 0.192E-01 -.627E+02 0.133E+03 0.102E+01 0.654E+01 0.346E+01 -.189E-04 -.192E-03 0.108E-03 -.344E+01 -.154E+02 -.499E+02 0.446E+01 0.194E+02 0.447E+02 -.105E+01 -.394E+01 0.526E+01 -.622E-04 0.238E-03 0.175E-02 -.104E+01 0.561E+02 -.137E+03 0.192E-01 -.627E+02 0.133E+03 0.102E+01 0.654E+01 0.346E+01 -.189E-04 -.192E-03 0.108E-03 0.677E+02 -.435E+02 -.215E+03 -.744E+02 0.477E+02 0.217E+03 0.680E+01 -.421E+01 -.273E+01 0.249E-03 -.356E-03 -.117E-02 0.374E+02 0.566E+01 -.522E+01 -.440E+02 -.681E+01 0.109E+01 0.658E+01 0.112E+01 0.413E+01 -.552E-04 -.673E-04 0.191E-02 0.677E+02 -.435E+02 -.215E+03 -.744E+02 0.477E+02 0.217E+03 0.680E+01 -.421E+01 -.273E+01 0.249E-03 -.356E-03 -.117E-02 0.374E+02 0.566E+01 -.522E+01 -.440E+02 -.681E+01 0.109E+01 0.658E+01 0.112E+01 0.413E+01 -.552E-04 -.673E-04 0.191E-02 -.247E+02 0.520E+02 -.243E+03 0.271E+02 -.577E+02 0.249E+03 -.243E+01 0.572E+01 -.570E+01 -.266E-04 0.152E-03 -.156E-02 -.327E+02 0.202E+02 -.673E+01 0.390E+02 -.228E+02 0.273E+01 -.631E+01 0.251E+01 0.395E+01 0.227E-03 0.621E-04 0.227E-02 -.247E+02 0.520E+02 -.243E+03 0.271E+02 -.577E+02 0.249E+03 -.243E+01 0.572E+01 -.570E+01 -.266E-04 0.152E-03 -.156E-02 -.327E+02 0.202E+02 -.673E+01 0.390E+02 -.228E+02 0.273E+01 -.631E+01 0.251E+01 0.395E+01 0.227E-03 0.621E-04 0.227E-02 ----------------------------------------------------------------------------------------------- 0.158E+02 0.432E+02 0.130E+03 0.220E-12 -.476E-12 -.414E-12 -.158E+02 -.432E+02 -.131E+03 0.215E-01 0.306E-02 0.481E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21512 -0.10336 15.12431 0.008926 0.001881 -0.005860 3.39012 4.84693 15.12431 0.008926 0.001881 -0.005860 6.97702 9.12017 21.19662 -0.009996 -0.002958 0.016426 3.37179 4.16987 21.19662 -0.009996 -0.002958 0.016426 3.21296 8.18377 18.96339 0.076746 -0.017020 -0.024986 3.81673 1.54899 12.61964 -0.049187 -0.054203 0.103754 6.81820 3.23347 18.96339 0.076746 -0.017020 -0.024986 0.21149 6.49928 12.61964 -0.049187 -0.054203 0.103754 0.85760 2.44375 18.73983 -0.047518 0.029244 0.018586 6.32991 7.44760 12.32751 -0.028130 0.018293 -0.023968 4.46283 7.39405 18.73983 -0.047518 0.029244 0.018586 2.72468 2.49731 12.32751 -0.028130 0.018293 -0.023968 3.31191 8.78303 20.40403 0.006396 -0.007539 0.007030 3.88665 0.40119 11.74989 -0.006118 0.017845 -0.009306 6.91715 3.83273 20.40403 0.006396 -0.007539 0.007030 0.28141 5.35149 11.74989 -0.006118 0.017845 -0.009306 3.06828 9.28366 18.03744 -0.000489 -0.003088 0.019577 3.58495 1.01228 14.09082 0.005280 0.013230 -0.060323 6.67352 4.33337 18.03744 -0.000489 -0.003088 0.019577 -0.02029 5.96257 14.09082 0.005280 0.013230 -0.060323 2.06107 7.25098 18.96428 -0.019012 -0.023143 0.016862 5.12475 2.30521 12.69370 0.046730 0.035173 -0.023342 5.66630 2.30069 18.96428 -0.019012 -0.023143 0.016862 1.51951 7.25551 12.69370 0.046730 0.035173 -0.023342 1.17915 0.67614 16.48366 -0.010347 0.003092 -0.010183 5.39618 8.84037 14.23991 -0.006693 0.013155 0.023518 4.78438 5.62644 16.48366 -0.010347 0.003092 -0.010183 1.79095 3.89007 14.23991 -0.006693 0.013155 0.023518 1.90742 5.15821 16.69872 0.000991 0.050509 -0.023349 4.86046 4.65576 13.82270 -0.002341 -0.036676 -0.041046 5.51266 0.20791 16.69872 0.000991 0.050509 -0.023349 1.25523 9.60605 13.82270 -0.002341 -0.036676 -0.041046 0.52539 7.75896 15.87455 -0.015511 -0.066052 -0.061169 6.65126 1.92593 14.66662 0.047784 -0.047974 0.108285 4.13062 2.80867 15.87455 -0.015511 -0.066052 -0.061169 3.04602 6.87623 14.66662 0.047784 -0.047974 0.108285 1.26211 0.62975 20.60221 0.000895 -0.047212 0.030881 1.31167 7.89953 21.94763 0.041381 0.003414 -0.018542 4.86735 5.58005 20.60221 0.000895 -0.047212 0.030881 4.91690 2.94923 21.94763 0.041381 0.003414 -0.018542 1.77477 5.44177 20.78400 -0.020387 -0.001497 -0.009211 1.94598 2.83328 22.09009 -0.019808 0.056289 -0.018188 5.38001 0.49148 20.78400 -0.020387 -0.001497 -0.009211 5.55122 7.78358 22.09009 -0.019808 0.056289 -0.018188 3.46876 5.08162 23.12928 0.010423 0.013914 0.015295 3.27337 3.26710 19.42786 -0.013519 0.029954 -0.014199 7.07399 0.13132 23.12928 0.010423 0.013914 0.015295 6.87860 8.21739 19.42786 -0.013519 0.029954 -0.014199 0.94588 1.34311 17.15352 -0.012350 0.028243 0.017779 5.71134 8.32500 13.39913 0.013021 -0.038552 -0.012150 4.55112 6.29341 17.15352 -0.012350 0.028243 0.017779 2.10611 3.37470 13.39913 0.013021 -0.038552 -0.012150 1.87681 0.12219 16.88394 0.002202 -0.005305 0.011595 4.70898 9.51478 13.97686 -0.009775 -0.008880 0.003521 5.48205 5.07249 16.88394 0.002202 -0.005305 0.011595 1.10375 4.56449 13.97686 -0.009775 -0.008880 0.003521 1.20952 4.52506 16.44749 -0.010081 -0.001832 -0.017133 5.71983 5.16319 13.87544 0.014048 0.004339 0.008832 4.81476 9.47536 16.44749 -0.010081 -0.001832 -0.017133 2.11459 0.21289 13.87544 0.014048 0.004339 0.008832 1.48224 6.03663 16.54633 0.024538 -0.019252 0.046092 4.96993 3.87770 13.19927 0.004339 0.045602 0.028215 5.08747 1.08633 16.54633 0.024538 -0.019252 0.046092 1.36470 8.82800 13.19927 0.004339 0.045602 0.028215 1.43924 7.87368 15.51820 -0.007752 -0.000814 0.009769 6.06612 2.02986 13.80987 -0.015899 0.011276 -0.065877 5.04448 2.92339 15.51820 -0.007752 -0.000814 0.009769 2.46088 6.98015 13.80987 -0.015899 0.011276 -0.065877 0.16777 7.06696 15.18184 0.005078 0.029872 0.015623 0.26787 2.42491 14.48535 0.019315 -0.000630 -0.028139 3.77300 2.11667 15.18184 0.005078 0.029872 0.015623 3.87310 7.37521 14.48535 0.019315 -0.000630 -0.028139 1.08758 1.22684 19.80364 -0.016756 -0.007638 -0.008160 1.24858 6.94944 21.66704 -0.000801 0.024745 -0.001364 4.69281 6.17714 19.80364 -0.016756 -0.007638 -0.008160 4.85381 1.99915 21.66704 -0.000801 0.024745 -0.001364 2.09215 0.11394 20.39234 -0.033072 -0.005766 0.017995 2.13735 8.19301 21.45585 -0.041370 0.015436 0.017269 5.69738 5.06423 20.39234 -0.033072 -0.005766 0.017995 5.74259 3.24272 21.45585 -0.041370 0.015436 0.017269 0.97224 4.87527 20.55850 -0.006105 0.015701 -0.020767 1.05742 3.23789 22.04602 0.039223 -0.025614 -0.069958 4.57747 -0.07503 20.55850 -0.006105 0.015701 -0.020767 4.66266 8.18819 22.04602 0.039223 -0.025614 -0.069958 1.92821 6.04804 19.97833 -0.008804 -0.010192 0.015350 1.79500 1.96664 21.61577 0.013809 -0.032677 -0.013608 5.53344 1.09774 19.97833 -0.008804 -0.010192 0.015350 5.40023 6.91693 21.61577 0.013809 -0.032677 -0.013608 2.68313 5.54603 23.46387 0.005625 0.020347 0.022358 2.44858 3.11981 18.90365 0.030352 -0.012185 0.023546 6.28837 0.59573 23.46387 0.005625 0.020347 0.022358 6.05381 8.07010 18.90365 0.030352 -0.012185 0.023546 0.11928 -0.52169 23.80447 -0.016590 0.005388 -0.002623 0.45728 7.89905 18.92510 0.011309 -0.010242 -0.014709 3.72452 4.42861 23.80447 -0.016590 0.005388 -0.002623 4.06251 2.94875 18.92510 0.011309 -0.010242 -0.014709 ----------------------------------------------------------------------------------- total drift: -0.000300 0.001932 -0.005626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6562583761 eV energy without entropy= -504.6522836731 energy(sigma->0) = -504.65427102 d Force = 0.3094295E-02[ 0.232E-02, 0.387E-02] d Energy = 0.3261590E-02-0.167E-03 d Force = 0.8102920E+01[ 0.814E+01, 0.807E+01] d Ewald = 0.8102972E+01-0.515E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1800444E-01 (-0.9438029E+00) number of electron 320.0000016 magnetization augmentation part 24.2832634 magnetization free energy = -0.499342177494E+03 energy without entropy= -0.499337907895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1728351E-01 (-0.1934484E-01) number of electron 320.0000016 magnetization augmentation part 24.2878555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.499359461003E+03 energy without entropy= -0.499356181923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9573903E-03 (-0.4012739E-03) number of electron 320.0000016 magnetization augmentation part 24.2850909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 0.9536 1.8389 free energy = -0.499358503612E+03 energy without entropy= -0.499354574831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1320757E-03 (-0.3290711E-03) number of electron 320.0000016 magnetization augmentation part 24.2868870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 2.1409 0.8787 0.8787 free energy = -0.499358371537E+03 energy without entropy= -0.499355206360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3395792E-04 (-0.6510666E-04) number of electron 320.0000016 magnetization augmentation part 24.2846999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.3378 1.0026 1.0026 0.7618 free energy = -0.499358337579E+03 energy without entropy= -0.499354355096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5098475E-05 (-0.1729300E-04) number of electron 320.0000016 magnetization augmentation part 24.2863067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.4306 1.0511 1.0511 0.7443 0.5933 free energy = -0.499358342677E+03 energy without entropy= -0.499354878024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9094620E-06 (-0.1695682E-05) number of electron 320.0000016 magnetization augmentation part 24.2863067 magnetization free energy = -0.499358341768E+03 energy without entropy= -0.499354619838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5699 2 -41.5699 3 -44.6557 4 -44.6557 5-100.0126 6 -95.9365 7-100.0126 8 -95.9365 9 -79.7822 10 -75.6047 11 -79.7822 12 -75.6047 13 -80.0622 14 -75.2043 15 -80.0622 16 -75.2043 17 -79.3671 18 -76.0787 19 -79.3671 20 -76.0787 21 -79.6758 22 -75.8665 23 -79.6758 24 -75.8665 25 -78.4592 26 -77.0386 27 -78.4592 28 -77.0386 29 -78.4630 30 -76.5551 31 -78.4630 32 -76.5551 33 -77.4829 34 -77.2690 35 -77.4829 36 -77.2690 37 -80.7323 38 -80.7359 39 -80.7323 40 -80.7359 41 -80.6442 42 -80.8291 43 -80.6442 44 -80.8291 45 -81.7462 46 -79.9252 47 -81.7462 48 -79.9252 49 -42.3951 50 -39.4493 51 -42.3951 52 -39.4493 53 -42.2409 54 -40.3344 55 -42.2409 56 -40.3344 57 -42.3340 58 -39.8124 59 -42.3340 60 -39.8124 61 -41.9270 62 -39.6348 63 -41.9270 64 -39.6348 65 -41.2583 66 -39.6595 67 -41.2583 68 -39.6595 69 -39.9417 70 -41.0047 71 -39.9417 72 -41.0047 73 -43.6224 74 -44.2413 75 -43.6224 76 -44.2413 77 -44.0374 78 -43.9954 79 -44.0374 80 -43.9954 81 -43.7890 82 -44.7453 83 -43.7890 84 -44.7453 85 -43.4653 86 -44.0141 87 -43.4653 88 -44.0141 89 -45.6192 90 -43.2762 91 -45.6192 92 -43.2762 93 -45.5493 94 -43.2540 95 -45.5493 96 -43.2540 E-fermi : -1.7478 XC(G=0): -4.2776 alpha+bet : -3.1374 Fermi energy: -1.7477993794 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4522 2.00000 2 -28.4343 2.00000 3 -26.4543 2.00000 4 -26.4457 2.00000 5 -25.7247 2.00000 6 -25.6453 2.00000 7 -25.5403 2.00000 8 -25.4815 2.00000 9 -25.3991 2.00000 10 -25.2060 2.00000 11 -25.0713 2.00000 12 -25.0581 2.00000 13 -24.6134 2.00000 14 -24.6130 2.00000 15 -24.3393 2.00000 16 -24.3174 2.00000 17 -24.3020 2.00000 18 -24.2920 2.00000 19 -24.2769 2.00000 20 -24.2497 2.00000 21 -24.0920 2.00000 22 -23.9737 2.00000 23 -23.2626 2.00000 24 -23.2349 2.00000 25 -23.1512 2.00000 26 -23.1463 2.00000 27 -22.0982 2.00000 28 -22.0956 2.00000 29 -21.7869 2.00000 30 -21.7835 2.00000 31 -21.5732 2.00000 32 -21.4924 2.00000 33 -21.2067 2.00000 34 -21.1037 2.00000 35 -20.2803 2.00000 36 -20.2181 2.00000 37 -20.2157 2.00000 38 -20.1811 2.00000 39 -19.9823 2.00000 40 -19.9195 2.00000 41 -14.7806 2.00000 42 -14.3673 2.00000 43 -14.3127 2.00000 44 -14.3012 2.00000 45 -13.8162 2.00000 46 -13.6892 2.00000 47 -13.3881 2.00000 48 -13.2370 2.00000 49 -13.0576 2.00000 50 -12.9785 2.00000 51 -12.9280 2.00000 52 -12.8067 2.00000 53 -12.7342 2.00000 54 -12.6202 2.00000 55 -12.0405 2.00000 56 -11.8349 2.00000 57 -11.6649 2.00000 58 -11.5648 2.00000 59 -11.5344 2.00000 60 -11.3797 2.00000 61 -11.3222 2.00000 62 -11.1479 2.00000 63 -10.9813 2.00000 64 -10.8837 2.00000 65 -10.7998 2.00000 66 -10.7742 2.00000 67 -10.6842 2.00000 68 -10.6120 2.00000 69 -10.5221 2.00000 70 -10.4926 2.00000 71 -10.3805 2.00000 72 -10.1956 2.00000 73 -10.1113 2.00000 74 -10.0281 2.00000 75 -10.0226 2.00000 76 -9.9782 2.00000 77 -9.9166 2.00000 78 -9.7375 2.00000 79 -9.7245 2.00000 80 -9.7216 2.00000 81 -9.6657 2.00000 82 -9.5963 2.00000 83 -9.5248 2.00000 84 -9.3734 2.00000 85 -9.1400 2.00000 86 -8.8338 2.00000 87 -8.6637 2.00000 88 -8.6536 2.00000 89 -8.5396 2.00000 90 -8.4364 2.00000 91 -8.4362 2.00000 92 -8.3860 2.00000 93 -8.3803 2.00000 94 -8.3158 2.00000 95 -8.1462 2.00000 96 -8.1117 2.00000 97 -8.0847 2.00000 98 -8.0129 2.00000 99 -7.9724 2.00000 100 -7.9334 2.00000 101 -7.9189 2.00000 102 -7.8786 2.00000 103 -7.8258 2.00000 104 -7.7974 2.00000 105 -7.7838 2.00000 106 -7.7712 2.00000 107 -7.7049 2.00000 108 -7.6770 2.00000 109 -7.6747 2.00000 110 -7.6145 2.00000 111 -7.5799 2.00000 112 -7.4563 2.00000 113 -7.4132 2.00000 114 -7.2461 2.00000 115 -7.0465 2.00000 116 -6.8745 2.00000 117 -6.8171 2.00000 118 -6.7437 2.00000 119 -6.7132 2.00000 120 -6.7039 2.00000 121 -6.6587 2.00000 122 -6.6310 2.00000 123 -6.4172 2.00000 124 -6.4144 2.00000 125 -6.2505 2.00000 126 -6.2388 2.00000 127 -6.1398 2.00000 128 -6.1329 2.00000 129 -6.1000 2.00000 130 -5.9801 2.00000 131 -5.9722 2.00000 132 -5.9232 2.00000 133 -5.3349 2.00000 134 -5.3107 2.00000 135 -5.2738 2.00000 136 -5.1960 2.00000 137 -4.9768 2.00000 138 -4.9221 2.00000 139 -4.8115 2.00000 140 -4.6948 2.00000 141 -4.4758 2.00000 142 -4.4279 2.00000 143 -4.3420 2.00000 144 -4.2222 2.00000 145 -4.1893 2.00000 146 -4.0788 2.00000 147 -3.8594 2.00000 148 -3.8414 2.00000 149 -3.7101 2.00000 150 -3.7054 2.00000 151 -3.6033 2.00000 152 -3.5809 2.00000 153 -3.4601 2.00000 154 -3.3514 2.00000 155 -2.3814 2.00000 156 -2.3227 2.00000 157 -2.1564 2.00000 158 -2.0578 2.00000 159 -1.8497 1.99604 160 -1.8213 1.96234 161 -1.6949 0.13443 162 -0.4984 0.00000 163 -0.0611 0.00000 164 0.1684 0.00000 165 0.7244 0.00000 166 1.0926 0.00000 167 1.4432 0.00000 168 1.7087 0.00000 169 1.8420 0.00000 170 1.9115 0.00000 171 1.9736 0.00000 172 2.1516 0.00000 173 2.4373 0.00000 174 2.4839 0.00000 175 2.7021 0.00000 176 2.7141 0.00000 177 2.8258 0.00000 178 2.8815 0.00000 179 2.9233 0.00000 180 2.9863 0.00000 181 2.9953 0.00000 182 3.0821 0.00000 183 3.1580 0.00000 184 3.2127 0.00000 185 3.2668 0.00000 186 3.4582 0.00000 187 3.5028 0.00000 188 3.6872 0.00000 189 3.6970 0.00000 190 3.7718 0.00000 191 3.8590 0.00000 192 3.9451 0.00000 193 4.0095 0.00000 194 4.1469 0.00000 195 4.1796 0.00000 196 4.2125 0.00000 197 4.3143 0.00000 198 4.3509 0.00000 199 4.4562 0.00000 200 4.4862 0.00000 201 4.6797 0.00000 202 4.7707 0.00000 203 4.8991 0.00000 204 4.9635 0.00000 205 5.0774 0.00000 206 5.1708 0.00000 207 5.1948 0.00000 208 5.2428 0.00000 209 5.2486 0.00000 210 5.3390 0.00000 211 5.3817 0.00000 212 5.4289 0.00000 213 5.5139 0.00000 214 5.5701 0.00000 215 5.6469 0.00000 216 5.6556 0.00000 217 5.7200 0.00000 218 5.7714 0.00000 219 5.8046 0.00000 220 5.8834 0.00000 221 5.9223 0.00000 222 5.9378 0.00000 223 5.9437 0.00000 224 6.0689 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4454 2.00000 2 -28.4364 2.00000 3 -26.4519 2.00000 4 -26.4475 2.00000 5 -25.7078 2.00000 6 -25.6684 2.00000 7 -25.5286 2.00000 8 -25.4986 2.00000 9 -25.3524 2.00000 10 -25.2538 2.00000 11 -25.0802 2.00000 12 -25.0728 2.00000 13 -24.6656 2.00000 14 -24.6561 2.00000 15 -24.3681 2.00000 16 -24.3569 2.00000 17 -24.3329 2.00000 18 -24.3219 2.00000 19 -24.1565 2.00000 20 -24.1232 2.00000 21 -24.0568 2.00000 22 -23.9746 2.00000 23 -23.2582 2.00000 24 -23.2444 2.00000 25 -23.1485 2.00000 26 -23.1464 2.00000 27 -22.0944 2.00000 28 -22.0927 2.00000 29 -21.8155 2.00000 30 -21.8145 2.00000 31 -21.5291 2.00000 32 -21.4886 2.00000 33 -21.1750 2.00000 34 -21.1260 2.00000 35 -20.2683 2.00000 36 -20.2335 2.00000 37 -20.2103 2.00000 38 -20.1971 2.00000 39 -19.9624 2.00000 40 -19.9307 2.00000 41 -14.7668 2.00000 42 -14.5876 2.00000 43 -14.3155 2.00000 44 -14.3061 2.00000 45 -13.8204 2.00000 46 -13.7392 2.00000 47 -13.3144 2.00000 48 -13.2720 2.00000 49 -13.0949 2.00000 50 -13.0347 2.00000 51 -12.9586 2.00000 52 -12.8960 2.00000 53 -12.6785 2.00000 54 -12.5193 2.00000 55 -11.9575 2.00000 56 -11.8955 2.00000 57 -11.5566 2.00000 58 -11.4989 2.00000 59 -11.3989 2.00000 60 -11.2888 2.00000 61 -11.2379 2.00000 62 -11.1461 2.00000 63 -10.9389 2.00000 64 -10.8878 2.00000 65 -10.7705 2.00000 66 -10.7025 2.00000 67 -10.7011 2.00000 68 -10.6907 2.00000 69 -10.5630 2.00000 70 -10.5444 2.00000 71 -10.2815 2.00000 72 -10.1735 2.00000 73 -10.1270 2.00000 74 -10.0280 2.00000 75 -9.9934 2.00000 76 -9.9471 2.00000 77 -9.9279 2.00000 78 -9.9068 2.00000 79 -9.7093 2.00000 80 -9.6935 2.00000 81 -9.6617 2.00000 82 -9.5839 2.00000 83 -9.4793 2.00000 84 -9.3743 2.00000 85 -9.0664 2.00000 86 -8.8285 2.00000 87 -8.7723 2.00000 88 -8.6739 2.00000 89 -8.5404 2.00000 90 -8.4610 2.00000 91 -8.4426 2.00000 92 -8.4347 2.00000 93 -8.2952 2.00000 94 -8.2666 2.00000 95 -8.1222 2.00000 96 -8.0853 2.00000 97 -8.0645 2.00000 98 -8.0501 2.00000 99 -8.0407 2.00000 100 -8.0146 2.00000 101 -7.9725 2.00000 102 -7.9656 2.00000 103 -7.8855 2.00000 104 -7.8399 2.00000 105 -7.7605 2.00000 106 -7.7265 2.00000 107 -7.6749 2.00000 108 -7.6458 2.00000 109 -7.6121 2.00000 110 -7.5887 2.00000 111 -7.5704 2.00000 112 -7.4623 2.00000 113 -7.4145 2.00000 114 -7.3912 2.00000 115 -6.9810 2.00000 116 -6.9434 2.00000 117 -6.8029 2.00000 118 -6.7693 2.00000 119 -6.7228 2.00000 120 -6.7224 2.00000 121 -6.6330 2.00000 122 -6.5837 2.00000 123 -6.3524 2.00000 124 -6.3171 2.00000 125 -6.2661 2.00000 126 -6.2641 2.00000 127 -6.2180 2.00000 128 -6.1248 2.00000 129 -6.0955 2.00000 130 -6.0865 2.00000 131 -6.0334 2.00000 132 -6.0055 2.00000 133 -5.3540 2.00000 134 -5.3178 2.00000 135 -5.2788 2.00000 136 -5.2056 2.00000 137 -4.9551 2.00000 138 -4.9217 2.00000 139 -4.7988 2.00000 140 -4.7429 2.00000 141 -4.4588 2.00000 142 -4.4483 2.00000 143 -4.2838 2.00000 144 -4.2380 2.00000 145 -4.1948 2.00000 146 -4.1534 2.00000 147 -3.8690 2.00000 148 -3.8624 2.00000 149 -3.6903 2.00000 150 -3.6792 2.00000 151 -3.6071 2.00000 152 -3.6046 2.00000 153 -3.4215 2.00000 154 -3.3676 2.00000 155 -2.3549 2.00000 156 -2.3270 2.00000 157 -2.1283 2.00000 158 -2.0797 2.00000 159 -1.8494 1.99594 160 -1.8356 1.98704 161 -1.3417 0.00000 162 -0.6032 0.00000 163 0.1653 0.00000 164 0.2345 0.00000 165 0.5484 0.00000 166 0.9937 0.00000 167 1.3289 0.00000 168 1.5217 0.00000 169 1.6997 0.00000 170 1.8158 0.00000 171 2.1210 0.00000 172 2.2783 0.00000 173 2.4132 0.00000 174 2.4546 0.00000 175 2.5974 0.00000 176 2.6918 0.00000 177 2.7373 0.00000 178 2.8933 0.00000 179 3.0464 0.00000 180 3.0924 0.00000 181 3.1562 0.00000 182 3.1781 0.00000 183 3.3005 0.00000 184 3.3215 0.00000 185 3.3375 0.00000 186 3.4168 0.00000 187 3.4541 0.00000 188 3.6518 0.00000 189 3.7400 0.00000 190 3.7825 0.00000 191 3.8642 0.00000 192 4.0284 0.00000 193 4.0528 0.00000 194 4.1446 0.00000 195 4.1450 0.00000 196 4.3765 0.00000 197 4.4366 0.00000 198 4.5205 0.00000 199 4.5337 0.00000 200 4.6512 0.00000 201 4.7282 0.00000 202 4.7475 0.00000 203 4.8254 0.00000 204 4.9012 0.00000 205 4.9031 0.00000 206 4.9987 0.00000 207 5.0628 0.00000 208 5.1554 0.00000 209 5.1714 0.00000 210 5.3629 0.00000 211 5.3777 0.00000 212 5.4445 0.00000 213 5.4722 0.00000 214 5.5180 0.00000 215 5.5852 0.00000 216 5.5981 0.00000 217 5.6548 0.00000 218 5.7853 0.00000 219 5.7965 0.00000 220 5.8455 0.00000 221 5.9324 0.00000 222 5.9354 0.00000 223 5.9935 0.00000 224 6.0027 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4433 2.00000 2 -28.4433 2.00000 3 -26.4500 2.00000 4 -26.4500 2.00000 5 -25.6795 2.00000 6 -25.6795 2.00000 7 -25.5532 2.00000 8 -25.5532 2.00000 9 -25.2371 2.00000 10 -25.2371 2.00000 11 -25.0972 2.00000 12 -25.0972 2.00000 13 -24.6131 2.00000 14 -24.6131 2.00000 15 -24.3285 2.00000 16 -24.3285 2.00000 17 -24.2989 2.00000 18 -24.2989 2.00000 19 -24.2637 2.00000 20 -24.2637 2.00000 21 -24.0264 2.00000 22 -24.0264 2.00000 23 -23.2494 2.00000 24 -23.2494 2.00000 25 -23.1487 2.00000 26 -23.1487 2.00000 27 -22.0970 2.00000 28 -22.0970 2.00000 29 -21.7861 2.00000 30 -21.7861 2.00000 31 -21.5312 2.00000 32 -21.5312 2.00000 33 -21.1589 2.00000 34 -21.1589 2.00000 35 -20.2463 2.00000 36 -20.2463 2.00000 37 -20.1966 2.00000 38 -20.1966 2.00000 39 -19.9523 2.00000 40 -19.9523 2.00000 41 -14.6270 2.00000 42 -14.6270 2.00000 43 -14.3117 2.00000 44 -14.3117 2.00000 45 -13.5712 2.00000 46 -13.5712 2.00000 47 -13.4144 2.00000 48 -13.4144 2.00000 49 -13.0153 2.00000 50 -13.0153 2.00000 51 -12.8877 2.00000 52 -12.8877 2.00000 53 -12.7449 2.00000 54 -12.7449 2.00000 55 -11.8585 2.00000 56 -11.8585 2.00000 57 -11.5945 2.00000 58 -11.5945 2.00000 59 -11.4386 2.00000 60 -11.4386 2.00000 61 -11.2978 2.00000 62 -11.2978 2.00000 63 -10.8818 2.00000 64 -10.8818 2.00000 65 -10.7550 2.00000 66 -10.7550 2.00000 67 -10.6938 2.00000 68 -10.6938 2.00000 69 -10.6380 2.00000 70 -10.6380 2.00000 71 -10.2494 2.00000 72 -10.2494 2.00000 73 -10.0373 2.00000 74 -10.0373 2.00000 75 -9.9592 2.00000 76 -9.9592 2.00000 77 -9.8113 2.00000 78 -9.8113 2.00000 79 -9.7303 2.00000 80 -9.7303 2.00000 81 -9.6445 2.00000 82 -9.6445 2.00000 83 -9.4821 2.00000 84 -9.4821 2.00000 85 -8.9337 2.00000 86 -8.9337 2.00000 87 -8.6575 2.00000 88 -8.6575 2.00000 89 -8.5080 2.00000 90 -8.5080 2.00000 91 -8.4046 2.00000 92 -8.4046 2.00000 93 -8.3783 2.00000 94 -8.3783 2.00000 95 -8.1203 2.00000 96 -8.1203 2.00000 97 -8.0373 2.00000 98 -8.0373 2.00000 99 -7.9927 2.00000 100 -7.9927 2.00000 101 -7.9184 2.00000 102 -7.9184 2.00000 103 -7.8085 2.00000 104 -7.8085 2.00000 105 -7.7381 2.00000 106 -7.7381 2.00000 107 -7.6785 2.00000 108 -7.6785 2.00000 109 -7.6028 2.00000 110 -7.6028 2.00000 111 -7.4718 2.00000 112 -7.4718 2.00000 113 -7.3876 2.00000 114 -7.3876 2.00000 115 -7.0224 2.00000 116 -7.0224 2.00000 117 -6.8106 2.00000 118 -6.8106 2.00000 119 -6.7546 2.00000 120 -6.7546 2.00000 121 -6.5926 2.00000 122 -6.5926 2.00000 123 -6.3788 2.00000 124 -6.3788 2.00000 125 -6.2086 2.00000 126 -6.2086 2.00000 127 -6.1313 2.00000 128 -6.1313 2.00000 129 -6.0709 2.00000 130 -6.0709 2.00000 131 -5.9549 2.00000 132 -5.9549 2.00000 133 -5.2867 2.00000 134 -5.2867 2.00000 135 -5.2440 2.00000 136 -5.2440 2.00000 137 -4.9592 2.00000 138 -4.9592 2.00000 139 -4.7457 2.00000 140 -4.7457 2.00000 141 -4.4412 2.00000 142 -4.4412 2.00000 143 -4.2604 2.00000 144 -4.2604 2.00000 145 -4.1815 2.00000 146 -4.1815 2.00000 147 -3.8613 2.00000 148 -3.8613 2.00000 149 -3.6757 2.00000 150 -3.6757 2.00000 151 -3.6273 2.00000 152 -3.6273 2.00000 153 -3.3971 2.00000 154 -3.3971 2.00000 155 -2.3447 2.00000 156 -2.3447 2.00000 157 -2.1070 2.00000 158 -2.1070 2.00000 159 -1.8401 1.99100 160 -1.8401 1.99100 161 -1.2837 0.00000 162 -1.2837 0.00000 163 0.3114 0.00000 164 0.3114 0.00000 165 1.1288 0.00000 166 1.1288 0.00000 167 1.3143 0.00000 168 1.3143 0.00000 169 1.7621 0.00000 170 1.7621 0.00000 171 2.0364 0.00000 172 2.0364 0.00000 173 2.4403 0.00000 174 2.4403 0.00000 175 2.6430 0.00000 176 2.6430 0.00000 177 2.8918 0.00000 178 2.8918 0.00000 179 3.0345 0.00000 180 3.0345 0.00000 181 3.1219 0.00000 182 3.1219 0.00000 183 3.2685 0.00000 184 3.2685 0.00000 185 3.2945 0.00000 186 3.2945 0.00000 187 3.5567 0.00000 188 3.5567 0.00000 189 3.6927 0.00000 190 3.6927 0.00000 191 3.9363 0.00000 192 3.9363 0.00000 193 4.2266 0.00000 194 4.2266 0.00000 195 4.3238 0.00000 196 4.3238 0.00000 197 4.4666 0.00000 198 4.4666 0.00000 199 4.5750 0.00000 200 4.5750 0.00000 201 4.7213 0.00000 202 4.7213 0.00000 203 4.8637 0.00000 204 4.8637 0.00000 205 4.9418 0.00000 206 4.9418 0.00000 207 5.0761 0.00000 208 5.0761 0.00000 209 5.1390 0.00000 210 5.1390 0.00000 211 5.3884 0.00000 212 5.3884 0.00000 213 5.4782 0.00000 214 5.4782 0.00000 215 5.5701 0.00000 216 5.5701 0.00000 217 5.6760 0.00000 218 5.6760 0.00000 219 5.7322 0.00000 220 5.7322 0.00000 221 5.8306 0.00000 222 5.8306 0.00000 223 5.9035 0.00000 224 5.9035 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4414 2.00000 2 -28.4404 2.00000 3 -26.4498 2.00000 4 -26.4495 2.00000 5 -25.6770 2.00000 6 -25.6636 2.00000 7 -25.5725 2.00000 8 -25.5626 2.00000 9 -25.2391 2.00000 10 -25.2140 2.00000 11 -25.1483 2.00000 12 -25.0782 2.00000 13 -24.6729 2.00000 14 -24.6640 2.00000 15 -24.3642 2.00000 16 -24.3600 2.00000 17 -24.3279 2.00000 18 -24.3268 2.00000 19 -24.1504 2.00000 20 -24.1328 2.00000 21 -24.0302 2.00000 22 -23.9906 2.00000 23 -23.2577 2.00000 24 -23.2442 2.00000 25 -23.1484 2.00000 26 -23.1474 2.00000 27 -22.0939 2.00000 28 -22.0933 2.00000 29 -21.8236 2.00000 30 -21.8109 2.00000 31 -21.5205 2.00000 32 -21.4862 2.00000 33 -21.1818 2.00000 34 -21.1255 2.00000 35 -20.2718 2.00000 36 -20.2300 2.00000 37 -20.2126 2.00000 38 -20.1950 2.00000 39 -19.9673 2.00000 40 -19.9255 2.00000 41 -14.7015 2.00000 42 -14.6915 2.00000 43 -14.3192 2.00000 44 -14.3044 2.00000 45 -13.6905 2.00000 46 -13.6512 2.00000 47 -13.3924 2.00000 48 -13.3734 2.00000 49 -13.0924 2.00000 50 -13.0748 2.00000 51 -12.9502 2.00000 52 -12.9262 2.00000 53 -12.6928 2.00000 54 -12.5384 2.00000 55 -11.8300 2.00000 56 -11.7150 2.00000 57 -11.6406 2.00000 58 -11.6096 2.00000 59 -11.4014 2.00000 60 -11.3146 2.00000 61 -11.2591 2.00000 62 -11.0945 2.00000 63 -10.9411 2.00000 64 -10.8712 2.00000 65 -10.7849 2.00000 66 -10.7359 2.00000 67 -10.7324 2.00000 68 -10.6909 2.00000 69 -10.6063 2.00000 70 -10.5216 2.00000 71 -10.2134 2.00000 72 -10.1703 2.00000 73 -10.0789 2.00000 74 -10.0605 2.00000 75 -10.0011 2.00000 76 -9.9271 2.00000 77 -9.9159 2.00000 78 -9.9013 2.00000 79 -9.6973 2.00000 80 -9.6788 2.00000 81 -9.6486 2.00000 82 -9.6180 2.00000 83 -9.4569 2.00000 84 -9.4394 2.00000 85 -8.9996 2.00000 86 -8.9645 2.00000 87 -8.7560 2.00000 88 -8.6768 2.00000 89 -8.5522 2.00000 90 -8.5231 2.00000 91 -8.4612 2.00000 92 -8.4129 2.00000 93 -8.2768 2.00000 94 -8.2554 2.00000 95 -8.1426 2.00000 96 -8.1001 2.00000 97 -8.0778 2.00000 98 -8.0723 2.00000 99 -8.0224 2.00000 100 -7.9832 2.00000 101 -7.9437 2.00000 102 -7.9371 2.00000 103 -7.8424 2.00000 104 -7.7995 2.00000 105 -7.7862 2.00000 106 -7.7400 2.00000 107 -7.6838 2.00000 108 -7.6120 2.00000 109 -7.6091 2.00000 110 -7.5799 2.00000 111 -7.4869 2.00000 112 -7.4646 2.00000 113 -7.3983 2.00000 114 -7.3567 2.00000 115 -7.0923 2.00000 116 -6.9642 2.00000 117 -6.9062 2.00000 118 -6.7895 2.00000 119 -6.7538 2.00000 120 -6.6764 2.00000 121 -6.6048 2.00000 122 -6.5564 2.00000 123 -6.3991 2.00000 124 -6.3090 2.00000 125 -6.2649 2.00000 126 -6.2274 2.00000 127 -6.2010 2.00000 128 -6.1489 2.00000 129 -6.1033 2.00000 130 -6.0755 2.00000 131 -6.0234 2.00000 132 -6.0138 2.00000 133 -5.3773 2.00000 134 -5.2947 2.00000 135 -5.2688 2.00000 136 -5.1742 2.00000 137 -4.9525 2.00000 138 -4.9114 2.00000 139 -4.8000 2.00000 140 -4.7822 2.00000 141 -4.4914 2.00000 142 -4.3884 2.00000 143 -4.3108 2.00000 144 -4.2497 2.00000 145 -4.1808 2.00000 146 -4.1471 2.00000 147 -3.8680 2.00000 148 -3.8558 2.00000 149 -3.7263 2.00000 150 -3.6498 2.00000 151 -3.6261 2.00000 152 -3.6128 2.00000 153 -3.4024 2.00000 154 -3.3668 2.00000 155 -2.3709 2.00000 156 -2.3207 2.00000 157 -2.1340 2.00000 158 -2.0684 2.00000 159 -1.8474 1.99514 160 -1.8334 1.98447 161 -1.0586 0.00000 162 -0.9433 0.00000 163 0.0258 0.00000 164 0.1016 0.00000 165 0.7973 0.00000 166 1.0091 0.00000 167 1.4901 0.00000 168 1.5534 0.00000 169 1.9050 0.00000 170 1.9113 0.00000 171 2.0393 0.00000 172 2.1255 0.00000 173 2.4984 0.00000 174 2.5139 0.00000 175 2.6066 0.00000 176 2.7042 0.00000 177 2.8069 0.00000 178 2.8092 0.00000 179 2.9654 0.00000 180 3.0522 0.00000 181 3.1538 0.00000 182 3.1569 0.00000 183 3.2051 0.00000 184 3.2599 0.00000 185 3.3176 0.00000 186 3.3521 0.00000 187 3.6120 0.00000 188 3.6343 0.00000 189 3.6635 0.00000 190 3.6847 0.00000 191 3.8136 0.00000 192 3.8178 0.00000 193 4.1022 0.00000 194 4.1389 0.00000 195 4.2938 0.00000 196 4.3026 0.00000 197 4.3975 0.00000 198 4.4440 0.00000 199 4.5825 0.00000 200 4.6598 0.00000 201 4.7154 0.00000 202 4.8201 0.00000 203 4.8406 0.00000 204 4.9325 0.00000 205 4.9396 0.00000 206 4.9797 0.00000 207 5.0371 0.00000 208 5.1900 0.00000 209 5.1966 0.00000 210 5.3196 0.00000 211 5.4077 0.00000 212 5.4180 0.00000 213 5.4539 0.00000 214 5.5226 0.00000 215 5.6065 0.00000 216 5.6339 0.00000 217 5.7019 0.00000 218 5.7030 0.00000 219 5.7549 0.00000 220 5.7775 0.00000 221 5.8547 0.00000 222 5.8779 0.00000 223 5.9769 0.00000 224 6.0071 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.006 -0.001 0.001 6.913 -0.001 0.002 10.346 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.346 -0.002 0.003 14.563 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.003 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.011 -0.042 0.017 -0.002 0.005 -0.003 0.009 0.019 -0.011 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.007 -0.001 -0.001 -0.016 -0.042 0.001 0.010 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.005 0.017 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.019 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.015 0.001 -0.001 0.014 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.024 -0.001 -0.016 -0.005 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289168 Edisp (eV): -5.29874 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78803.40732 79079.73213-85646.90290 -359.58537 422.93775 235.59636 Hartree 83561.00799 83859.98666-77917.99875 -161.99625 206.00277 154.69827 E(xc) -1470.22507 -1470.06758 -1473.53328 -0.91779 1.13925 0.51148 Local ************************159200.23656 478.53998 -583.22942 -379.38375 n-local -843.34076 -835.93131 -855.44490 -3.07086 1.30497 0.86176 augment 206.28308 209.68969 219.91862 2.77513 -3.04696 -0.56982 Kinetic 6055.68968 6090.68753 6263.52370 44.45421 -45.18925 -11.83921 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72274 -6.62243 -5.81667 0.04874 0.01921 -0.00595 ------------------------------------------------------------------------------------- Total 3.09201 -1.71297 -3.27897 0.24780 -0.06168 -0.13087 in kB 2.66903 -1.47864 -2.83041 0.21390 -0.05324 -0.11296 external pressure = -0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.340E+01 0.152E+01 0.146E+03 -.275E+01 -.113E+01 -.147E+03 -.613E+00 -.414E+00 0.145E+01 0.144E-03 0.599E-03 0.392E-03 0.340E+01 0.152E+01 0.146E+03 -.275E+01 -.113E+01 -.147E+03 -.613E+00 -.414E+00 0.145E+01 0.144E-03 0.599E-03 0.392E-03 0.489E+00 -.634E+00 -.276E+03 -.745E+00 0.106E+00 0.275E+03 0.246E+00 0.550E+00 0.110E+01 0.244E-03 0.821E-04 -.243E-02 0.489E+00 -.634E+00 -.276E+03 -.745E+00 0.106E+00 0.275E+03 0.246E+00 0.550E+00 0.110E+01 0.244E-03 0.821E-04 -.243E-02 -.102E+02 -.790E+01 -.291E+03 0.858E+01 0.938E+01 0.286E+03 0.167E+01 -.169E+01 0.578E+01 -.163E-02 0.866E-03 -.147E-02 0.734E+01 0.551E+01 0.993E+03 -.869E+01 -.807E+01 -.999E+03 0.136E+01 0.237E+01 0.618E+01 0.203E-02 0.663E-02 0.394E-02 -.102E+02 -.790E+01 -.291E+03 0.858E+01 0.938E+01 0.286E+03 0.167E+01 -.169E+01 0.578E+01 -.163E-02 0.866E-03 -.147E-02 0.734E+01 0.551E+01 0.993E+03 -.869E+01 -.807E+01 -.999E+03 0.136E+01 0.237E+01 0.618E+01 0.203E-02 0.663E-02 0.394E-02 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.127E+03 0.168E+03 -.348E+02 0.213E+02 0.104E+02 0.267E-02 -.495E-04 0.401E-03 0.214E+03 -.148E+03 0.113E+04 -.248E+03 0.175E+03 -.114E+04 0.336E+02 -.267E+02 0.175E+02 -.599E-03 -.564E-02 0.296E-02 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.127E+03 0.168E+03 -.348E+02 0.213E+02 0.104E+02 0.267E-02 -.495E-04 0.401E-03 0.214E+03 -.148E+03 0.113E+04 -.248E+03 0.175E+03 -.114E+04 0.336E+02 -.267E+02 0.175E+02 -.599E-03 -.564E-02 0.296E-02 -.290E+02 -.921E+02 -.848E+03 0.326E+02 0.103E+03 0.879E+03 -.358E+01 -.113E+02 -.311E+02 0.382E-02 -.192E-02 0.422E-02 -.128E+02 0.232E+03 0.125E+04 0.154E+02 -.274E+03 -.129E+04 -.271E+01 0.417E+02 0.333E+02 0.286E-02 -.551E-02 0.525E-02 -.290E+02 -.921E+02 -.848E+03 0.326E+02 0.103E+03 0.879E+03 -.358E+01 -.113E+02 -.311E+02 0.382E-02 -.192E-02 0.422E-02 -.128E+02 0.232E+03 0.125E+04 0.154E+02 -.274E+03 -.129E+04 -.271E+01 0.417E+02 0.333E+02 0.286E-02 -.551E-02 0.525E-02 0.112E+02 -.195E+03 0.514E+02 -.143E+02 0.234E+03 -.839E+02 0.310E+01 -.393E+02 0.325E+02 0.747E-03 0.236E-02 0.103E-01 0.606E+02 0.988E+02 0.482E+03 -.657E+02 -.112E+03 -.453E+03 0.503E+01 0.131E+02 -.292E+02 0.427E-04 -.124E-05 0.667E-02 0.112E+02 -.195E+03 0.514E+02 -.143E+02 0.234E+03 -.839E+02 0.310E+01 -.393E+02 0.325E+02 0.747E-03 0.236E-02 0.103E-01 0.606E+02 0.988E+02 0.482E+03 -.657E+02 -.112E+03 -.453E+03 0.503E+01 0.131E+02 -.292E+02 0.427E-04 -.124E-05 0.667E-02 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.622E+01 0.174E-02 0.277E-02 0.417E-02 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.123E+03 -.105E+04 -.344E+02 -.195E+02 0.743E+01 -.685E-02 -.364E-02 0.391E-02 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.622E+01 0.174E-02 0.277E-02 0.417E-02 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.123E+03 -.105E+04 -.344E+02 -.195E+02 0.743E+01 -.685E-02 -.364E-02 0.391E-02 -.961E+01 -.201E+02 0.209E+03 -.253E+01 0.183E+02 -.247E+03 0.121E+02 0.190E+01 0.371E+02 -.826E-02 -.482E-02 0.575E-02 0.159E+02 0.352E+02 0.591E+03 -.758E+01 -.464E+02 -.564E+03 -.842E+01 0.113E+02 -.267E+02 0.404E-02 -.598E-02 -.289E-02 -.961E+01 -.201E+02 0.209E+03 -.253E+01 0.183E+02 -.247E+03 0.121E+02 0.190E+01 0.371E+02 -.826E-02 -.482E-02 0.575E-02 0.159E+02 0.352E+02 0.591E+03 -.758E+01 -.464E+02 -.564E+03 -.842E+01 0.113E+02 -.267E+02 0.404E-02 -.598E-02 -.289E-02 -.388E+02 0.349E+02 0.822E+02 0.761E+02 -.413E+02 -.638E+02 -.373E+02 0.649E+01 -.185E+02 -.799E-02 0.142E-01 -.614E-02 0.482E+02 -.563E+02 0.751E+03 -.722E+02 0.642E+02 -.741E+03 0.239E+02 -.800E+01 -.100E+02 0.143E-02 -.326E-02 0.653E-02 -.388E+02 0.349E+02 0.822E+02 0.761E+02 -.413E+02 -.638E+02 -.373E+02 0.649E+01 -.185E+02 -.799E-02 0.142E-01 -.614E-02 0.482E+02 -.563E+02 0.751E+03 -.722E+02 0.642E+02 -.741E+03 0.239E+02 -.800E+01 -.100E+02 0.143E-02 -.326E-02 0.653E-02 0.556E+02 -.300E+02 0.172E+03 -.764E+02 0.406E+02 -.142E+03 0.208E+02 -.107E+02 -.303E+02 0.661E-03 -.710E-02 0.569E-02 -.599E+02 -.834E+01 0.516E+03 0.458E+02 -.565E+01 -.490E+03 0.141E+02 0.139E+02 -.256E+02 0.554E-02 -.198E-02 -.525E-02 0.556E+02 -.300E+02 0.172E+03 -.764E+02 0.406E+02 -.142E+03 0.208E+02 -.107E+02 -.303E+02 0.661E-03 -.710E-02 0.569E-02 -.599E+02 -.834E+01 0.516E+03 0.458E+02 -.565E+01 -.490E+03 0.141E+02 0.139E+02 -.256E+02 0.554E-02 -.198E-02 -.525E-02 0.689E+01 -.295E+01 -.745E+03 -.247E+02 0.384E+01 0.773E+03 0.178E+02 -.877E+00 -.272E+02 0.363E-02 -.113E-01 -.280E-02 0.227E+02 0.517E+01 -.108E+04 -.409E+02 0.131E+02 0.111E+04 0.183E+02 -.182E+02 -.277E+02 0.161E-02 -.292E-02 -.641E-02 0.689E+01 -.295E+01 -.745E+03 -.247E+02 0.384E+01 0.773E+03 0.178E+02 -.877E+00 -.272E+02 0.363E-02 -.113E-01 -.280E-02 0.227E+02 0.517E+01 -.108E+04 -.409E+02 0.131E+02 0.111E+04 0.183E+02 -.182E+02 -.277E+02 0.161E-02 -.292E-02 -.641E-02 0.203E+01 0.129E+01 -.793E+03 0.132E+02 0.104E+01 0.820E+03 -.153E+02 -.235E+01 -.268E+02 0.272E-02 0.492E-02 -.516E-02 -.315E+02 0.201E+02 -.108E+04 0.640E+02 -.112E+02 0.110E+04 -.326E+02 -.891E+01 -.215E+02 -.187E-02 0.936E-02 -.882E-02 0.203E+01 0.129E+01 -.793E+03 0.132E+02 0.104E+01 0.820E+03 -.153E+02 -.235E+01 -.268E+02 0.272E-02 0.492E-02 -.516E-02 -.315E+02 0.201E+02 -.108E+04 0.640E+02 -.112E+02 0.110E+04 -.326E+02 -.891E+01 -.215E+02 -.187E-02 0.936E-02 -.882E-02 -.285E+02 -.430E+02 -.110E+04 0.514E+02 0.536E+02 0.106E+04 -.229E+02 -.106E+02 0.340E+02 0.331E-02 -.132E-02 -.126E-01 0.549E+01 -.885E+01 -.410E+03 -.458E+01 0.206E+02 0.436E+03 -.101E+01 -.117E+02 -.256E+02 0.969E-02 0.509E-02 -.339E-02 -.285E+02 -.430E+02 -.110E+04 0.514E+02 0.536E+02 0.106E+04 -.229E+02 -.106E+02 0.340E+02 0.331E-02 -.132E-02 -.126E-01 0.549E+01 -.885E+01 -.410E+03 -.458E+01 0.206E+02 0.436E+03 -.101E+01 -.117E+02 -.256E+02 0.969E-02 0.509E-02 -.339E-02 0.125E+02 -.476E+02 -.288E+02 -.146E+02 0.535E+02 0.344E+02 0.208E+01 -.586E+01 -.554E+01 -.276E-03 0.323E-04 0.509E-03 0.137E+01 0.143E+02 0.176E+03 0.449E+00 -.174E+02 -.181E+03 -.180E+01 0.302E+01 0.490E+01 0.629E-04 -.106E-03 0.645E-03 0.125E+02 -.476E+02 -.288E+02 -.146E+02 0.535E+02 0.344E+02 0.208E+01 -.586E+01 -.554E+01 -.276E-03 0.323E-04 0.509E-03 0.137E+01 0.143E+02 0.176E+03 0.449E+00 -.174E+02 -.181E+03 -.180E+01 0.302E+01 0.490E+01 0.629E-04 -.106E-03 0.645E-03 -.482E+02 0.332E+02 -.210E+01 0.542E+02 -.380E+02 0.533E+01 -.598E+01 0.474E+01 -.320E+01 0.177E-03 -.274E-03 0.701E-03 0.396E+02 -.225E+02 0.131E+03 -.448E+02 0.275E+02 -.133E+03 0.524E+01 -.504E+01 0.192E+01 0.174E-03 -.160E-03 0.295E-03 -.482E+02 0.332E+02 -.210E+01 0.542E+02 -.380E+02 0.533E+01 -.598E+01 0.474E+01 -.320E+01 0.177E-03 -.274E-03 0.701E-03 0.396E+02 -.225E+02 0.131E+03 -.448E+02 0.275E+02 -.133E+03 0.524E+01 -.504E+01 0.192E+01 0.174E-03 -.160E-03 0.295E-03 0.529E+02 0.541E+02 0.472E+02 -.588E+02 -.596E+02 -.492E+02 0.590E+01 0.552E+01 0.205E+01 -.413E-03 0.596E-03 0.281E-03 -.364E+02 -.243E+02 0.115E+03 0.427E+02 0.282E+02 -.114E+03 -.626E+01 -.384E+01 -.443E+00 -.484E-03 -.102E-03 0.644E-03 0.529E+02 0.541E+02 0.472E+02 -.588E+02 -.596E+02 -.492E+02 0.590E+01 0.552E+01 0.205E+01 -.413E-03 0.596E-03 0.281E-03 -.364E+02 -.243E+02 0.115E+03 0.427E+02 0.282E+02 -.114E+03 -.626E+01 -.384E+01 -.443E+00 -.484E-03 -.102E-03 0.644E-03 0.301E+02 -.568E+02 0.276E+02 -.333E+02 0.639E+02 -.287E+02 0.327E+01 -.713E+01 0.115E+01 0.340E-03 -.712E-03 0.273E-03 -.941E+01 0.230E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.654E+00 0.554E+01 0.456E+01 -.163E-03 -.213E-03 0.683E-03 0.301E+02 -.568E+02 0.276E+02 -.333E+02 0.639E+02 -.287E+02 0.327E+01 -.713E+01 0.115E+01 0.340E-03 -.712E-03 0.273E-03 -.941E+01 0.230E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.654E+00 0.554E+01 0.456E+01 -.163E-03 -.213E-03 0.683E-03 -.674E+02 -.169E+02 0.718E+02 0.747E+02 0.179E+02 -.746E+02 -.729E+01 -.100E+01 0.287E+01 0.694E-03 -.247E-03 0.365E-03 -.506E+00 -.248E+01 0.161E+03 -.277E+01 0.301E+01 -.166E+03 0.326E+01 -.501E+00 0.473E+01 0.389E-03 -.165E-03 0.344E-03 -.674E+02 -.169E+02 0.718E+02 0.747E+02 0.179E+02 -.746E+02 -.729E+01 -.100E+01 0.287E+01 0.694E-03 -.247E-03 0.365E-03 -.506E+00 -.248E+01 0.161E+03 -.277E+01 0.301E+01 -.166E+03 0.326E+01 -.501E+00 0.473E+01 0.389E-03 -.165E-03 0.344E-03 0.300E+02 0.270E+02 0.819E+02 -.321E+02 -.309E+02 -.856E+02 0.217E+01 0.385E+01 0.379E+01 -.699E-04 -.315E-03 0.437E-03 -.607E+02 -.357E+02 0.111E+03 0.676E+02 0.398E+02 -.112E+03 -.684E+01 -.409E+01 0.139E+01 -.233E-03 -.461E-03 0.282E-03 0.300E+02 0.270E+02 0.819E+02 -.321E+02 -.309E+02 -.856E+02 0.217E+01 0.385E+01 0.379E+01 -.699E-04 -.315E-03 0.437E-03 -.607E+02 -.357E+02 0.111E+03 0.676E+02 0.398E+02 -.112E+03 -.684E+01 -.409E+01 0.139E+01 -.233E-03 -.461E-03 0.282E-03 0.379E+01 -.190E+02 -.421E+02 -.505E+01 0.232E+02 0.366E+02 0.124E+01 -.415E+01 0.547E+01 0.854E-04 -.223E-03 -.522E-03 0.163E+02 0.650E+02 -.152E+03 -.168E+02 -.725E+02 0.150E+03 0.553E+00 0.740E+01 0.213E+01 -.142E-04 -.135E-03 -.147E-02 0.379E+01 -.190E+02 -.421E+02 -.505E+01 0.232E+02 0.366E+02 0.124E+01 -.415E+01 0.547E+01 0.854E-04 -.223E-03 -.522E-03 0.163E+02 0.650E+02 -.152E+03 -.168E+02 -.725E+02 0.150E+03 0.553E+00 0.740E+01 0.213E+01 -.142E-04 -.135E-03 -.147E-02 -.499E+02 0.130E+02 -.101E+03 0.561E+02 -.168E+02 0.997E+02 -.622E+01 0.382E+01 0.145E+01 -.359E-03 -.681E-04 -.456E-03 -.486E+02 -.169E+02 -.143E+03 0.546E+02 0.191E+02 0.140E+03 -.597E+01 -.220E+01 0.346E+01 -.141E-04 0.121E-03 -.151E-02 -.499E+02 0.130E+02 -.101E+03 0.561E+02 -.168E+02 0.997E+02 -.622E+01 0.382E+01 0.145E+01 -.359E-03 -.681E-04 -.456E-03 -.486E+02 -.169E+02 -.143E+03 0.546E+02 0.191E+02 0.140E+03 -.597E+01 -.220E+01 0.346E+01 -.141E-04 0.121E-03 -.151E-02 0.430E+02 0.173E+02 -.108E+03 -.486E+02 -.212E+02 0.106E+03 0.563E+01 0.395E+01 0.150E+01 -.236E-03 -.115E-05 -.628E-03 0.687E+02 -.307E+02 -.178E+03 -.760E+02 0.341E+02 0.177E+03 0.737E+01 -.345E+01 0.556E+00 0.174E-03 0.383E-03 -.175E-02 0.430E+02 0.173E+02 -.108E+03 -.486E+02 -.212E+02 0.106E+03 0.563E+01 0.395E+01 0.150E+01 -.236E-03 -.115E-05 -.628E-03 0.687E+02 -.307E+02 -.178E+03 -.760E+02 0.341E+02 0.177E+03 0.737E+01 -.345E+01 0.556E+00 0.174E-03 0.383E-03 -.175E-02 -.352E+01 -.156E+02 -.500E+02 0.456E+01 0.195E+02 0.447E+02 -.106E+01 -.396E+01 0.526E+01 -.153E-04 0.260E-03 -.942E-04 -.139E+01 0.568E+02 -.137E+03 0.409E+00 -.634E+02 0.134E+03 0.984E+00 0.659E+01 0.342E+01 0.206E-04 -.313E-03 -.176E-02 -.352E+01 -.156E+02 -.500E+02 0.456E+01 0.195E+02 0.447E+02 -.106E+01 -.396E+01 0.526E+01 -.153E-04 0.260E-03 -.942E-04 -.139E+01 0.568E+02 -.137E+03 0.409E+00 -.634E+02 0.134E+03 0.984E+00 0.659E+01 0.342E+01 0.206E-04 -.313E-03 -.176E-02 0.676E+02 -.436E+02 -.214E+03 -.743E+02 0.478E+02 0.217E+03 0.678E+01 -.420E+01 -.267E+01 -.238E-03 -.189E-04 -.179E-02 0.377E+02 0.608E+01 -.571E+01 -.442E+02 -.727E+01 0.159E+01 0.661E+01 0.116E+01 0.408E+01 -.152E-03 -.930E-04 -.108E-04 0.676E+02 -.436E+02 -.214E+03 -.743E+02 0.478E+02 0.217E+03 0.678E+01 -.420E+01 -.267E+01 -.238E-03 -.189E-04 -.179E-02 0.377E+02 0.608E+01 -.571E+01 -.442E+02 -.727E+01 0.159E+01 0.661E+01 0.116E+01 0.408E+01 -.152E-03 -.930E-04 -.108E-04 -.242E+02 0.522E+02 -.243E+03 0.266E+02 -.580E+02 0.249E+03 -.239E+01 0.575E+01 -.574E+01 0.342E-03 -.316E-03 -.171E-02 -.329E+02 0.204E+02 -.663E+01 0.394E+02 -.230E+02 0.254E+01 -.638E+01 0.254E+01 0.398E+01 0.271E-03 0.224E-03 0.483E-03 -.242E+02 0.522E+02 -.243E+03 0.266E+02 -.580E+02 0.249E+03 -.239E+01 0.575E+01 -.574E+01 0.342E-03 -.316E-03 -.171E-02 -.329E+02 0.204E+02 -.663E+01 0.394E+02 -.230E+02 0.254E+01 -.638E+01 0.254E+01 0.398E+01 0.271E-03 0.224E-03 0.483E-03 ----------------------------------------------------------------------------------------------- 0.156E+02 0.439E+02 0.132E+03 0.142E-13 0.668E-12 0.127E-11 -.157E+02 -.438E+02 -.132E+03 0.396E-01 -.218E-01 -.579E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22055 -0.10265 15.12428 0.044040 -0.009285 -0.017106 3.38468 4.84764 15.12428 0.044040 -0.009285 -0.017106 6.97955 9.11820 21.19902 -0.016174 0.010847 0.000470 3.37431 4.16791 21.19902 -0.016174 0.010847 0.000470 3.21632 8.18632 18.96622 0.076822 -0.208741 0.071753 3.81421 1.54580 12.62139 0.009094 -0.191818 -0.002864 6.82155 3.23602 18.96622 0.076822 -0.208741 0.071753 0.20897 6.49609 12.62139 0.009094 -0.191818 -0.002864 0.86073 2.44471 18.74027 -0.074848 0.061849 0.028709 6.32844 7.44284 12.32582 -0.082122 0.022643 -0.023357 4.46596 7.39500 18.74027 -0.074848 0.061849 0.028709 2.72320 2.49254 12.32582 -0.082122 0.022643 -0.023357 3.31708 8.77949 20.41067 0.010686 0.009810 -0.015756 3.88868 0.39496 11.75090 -0.036196 0.136133 0.116542 6.92232 3.82920 20.41067 0.010686 0.009810 -0.015756 0.28344 5.34525 11.75090 -0.036196 0.136133 0.116542 3.06971 9.28659 18.04485 -0.002402 0.101151 -0.049842 3.58512 1.01172 14.09474 -0.018232 0.011821 -0.091774 6.67494 4.33630 18.04485 -0.002402 0.101151 -0.049842 -0.02012 5.96201 14.09474 -0.018232 0.011821 -0.091774 2.06333 7.25312 18.96648 0.024234 0.011344 0.018059 5.11989 2.30365 12.69390 0.091800 0.059869 -0.017001 5.66856 2.30282 18.96648 0.024234 0.011344 0.018059 1.51466 7.25394 12.69390 0.091800 0.059869 -0.017001 1.17250 0.67096 16.48701 -0.012122 0.016662 -0.002879 5.39845 8.83730 14.23748 -0.034123 0.016967 0.012982 4.77774 5.62125 16.48701 -0.012122 0.016662 -0.002879 1.79322 3.88701 14.23748 -0.034123 0.016967 0.012982 1.90155 5.16479 16.69200 -0.047224 0.037343 -0.029065 4.86214 4.65194 13.82568 -0.074288 -0.094675 -0.046899 5.50678 0.21449 16.69200 -0.047224 0.037343 -0.029065 1.25691 9.60223 13.82568 -0.074288 -0.094675 -0.046899 0.52566 7.75519 15.87732 0.021373 -0.089144 -0.123897 6.65442 1.92461 14.66149 0.072079 -0.057692 0.168429 4.13089 2.80490 15.87732 0.021373 -0.089144 -0.123897 3.04919 6.87491 14.66149 0.072079 -0.057692 0.168429 1.26325 0.62395 20.60323 -0.009834 -0.007109 0.055046 1.31336 7.89803 21.95164 0.015898 0.022494 -0.009596 4.86848 5.57424 20.60323 -0.009834 -0.007109 0.055046 4.91860 2.94773 21.95164 0.015898 0.022494 -0.009596 1.77698 5.44378 20.78435 -0.037803 -0.033115 0.016947 1.94358 2.83917 22.09093 -0.118693 0.083838 -0.043505 5.38222 0.49348 20.78435 -0.037803 -0.033115 0.016947 5.54881 7.78946 22.09093 -0.118693 0.083838 -0.043505 3.47037 5.08290 23.12912 -0.052415 0.083634 -0.007881 3.27767 3.27187 19.42542 -0.095427 0.073907 0.085097 7.07561 0.13261 23.12912 -0.052415 0.083634 -0.007881 6.88290 8.22216 19.42542 -0.095427 0.073907 0.085097 0.94109 1.34366 17.15215 -0.000476 0.013726 0.014557 5.71154 8.32162 13.39656 0.026625 -0.046213 -0.015827 4.54633 6.29395 17.15215 -0.000476 0.013726 0.014557 2.10630 3.37133 13.39656 0.026625 -0.046213 -0.015827 1.87360 0.12123 16.88683 -0.005692 0.000209 0.011862 4.71009 9.50930 13.97232 -0.007223 -0.007119 0.013384 5.47883 5.07153 16.88683 -0.005692 0.000209 0.011862 1.10485 4.55901 13.97232 -0.007223 -0.007119 0.013384 1.19897 4.53289 16.44760 0.028165 0.023732 -0.009092 5.71851 5.16179 13.87908 0.051968 0.005666 -0.000984 4.80420 9.48318 16.44760 0.028165 0.023732 -0.009092 2.11327 0.21150 13.87908 0.051968 0.005666 -0.000984 1.47681 6.04442 16.53959 0.032778 -0.029261 0.049125 4.96867 3.87282 13.20011 0.016465 0.092790 0.062111 5.08204 1.09412 16.53959 0.032778 -0.029261 0.049125 1.36344 8.82311 13.20011 0.016465 0.092790 0.062111 1.43766 7.87631 15.51465 -0.066884 -0.004421 0.033478 6.06819 2.02832 13.80909 -0.036947 0.023250 -0.115454 5.04290 2.92602 15.51465 -0.066884 -0.004421 0.033478 2.46296 6.97862 13.80909 -0.036947 0.023250 -0.115454 0.16642 7.06401 15.18019 0.028883 0.057237 0.050264 0.27176 2.42233 14.48109 0.019232 0.003604 -0.038803 3.77166 2.11372 15.18019 0.028883 0.057237 0.050264 3.87700 7.37262 14.48109 0.019232 0.003604 -0.038803 1.09165 1.22328 19.80672 -0.023190 -0.007314 -0.022021 1.24953 6.95002 21.66644 0.000868 -0.007388 -0.001245 4.69688 6.17358 19.80672 -0.023190 -0.007314 -0.022021 4.85477 1.99972 21.66644 0.000868 -0.007388 -0.001245 2.09498 0.11143 20.39754 -0.010566 -0.021424 0.004946 2.13801 8.19264 21.46032 -0.018586 0.019560 0.012282 5.70021 5.06173 20.39754 -0.010566 -0.021424 0.004946 5.74324 3.24234 21.46032 -0.018586 0.019560 0.012282 0.97325 4.87850 20.55811 0.015954 0.030620 -0.018102 1.05553 3.24729 22.01718 0.119814 -0.071563 -0.063937 4.57848 -0.07180 20.55811 0.015954 0.030620 -0.018102 4.66076 8.19758 22.01718 0.119814 -0.071563 -0.063937 1.93141 6.05139 19.98091 -0.003762 0.001576 -0.015786 1.79836 1.96860 21.62306 0.017660 -0.033659 -0.006446 5.53665 1.10109 19.98091 -0.003762 0.001576 -0.015786 5.40360 6.91890 21.62306 0.017660 -0.033659 -0.006446 2.68256 5.54968 23.45874 0.054072 -0.007466 0.002953 2.45033 3.11934 18.90746 0.025481 -0.020551 -0.003738 6.28780 0.59938 23.45874 0.054072 -0.007466 0.002953 6.05556 8.06963 18.90746 0.025481 -0.020551 -0.003738 0.11415 -0.52038 23.80496 -0.001344 -0.035862 0.045364 0.46006 7.90335 18.92564 0.082582 -0.048465 -0.081504 3.71938 4.42991 23.80496 -0.001344 -0.035862 0.045364 4.06529 2.95306 18.92564 0.082582 -0.048465 -0.081504 ----------------------------------------------------------------------------------- total drift: -0.003423 0.002314 -0.007943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6570837747 eV energy without entropy= -504.6533618444 energy(sigma->0) = -504.65522281 d Force = 0.7234450E-03[-0.319E-02, 0.463E-02] d Energy = 0.8253986E-03-0.102E-03 d Force = 0.1642715E+02[ 0.166E+02, 0.163E+02] d Ewald = 0.1642765E+02-0.497E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9696900E-03 (-0.1563451E+00) number of electron 320.0000014 magnetization augmentation part 24.2869607 magnetization free energy = -0.499357372987E+03 energy without entropy= -0.499353708482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2841522E-02 (-0.3199347E-02) number of electron 320.0000014 magnetization augmentation part 24.2860866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 0.9536 free energy = -0.499360214509E+03 energy without entropy= -0.499356190508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1599209E-03 (-0.6741253E-04) number of electron 320.0000014 magnetization augmentation part 24.2863154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 0.9537 1.8375 free energy = -0.499360054588E+03 energy without entropy= -0.499356221261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1367917E-04 (-0.5683936E-04) number of electron 320.0000014 magnetization augmentation part 24.2854837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 2.1243 0.8854 0.8854 free energy = -0.499360040909E+03 energy without entropy= -0.499355934303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3834997E-05 (-0.1111711E-04) number of electron 320.0000014 magnetization augmentation part 24.2863668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 2.3270 0.9922 0.9922 0.7753 free energy = -0.499360037074E+03 energy without entropy= -0.499356255257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2783643E-05 (-0.2778464E-05) number of electron 320.0000014 magnetization augmentation part 24.2863668 magnetization free energy = -0.499360039857E+03 energy without entropy= -0.499356009260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5693 2 -41.5693 3 -44.6563 4 -44.6563 5-100.0104 6 -95.9367 7-100.0104 8 -95.9367 9 -79.7838 10 -75.6016 11 -79.7838 12 -75.6016 13 -80.0575 14 -75.2088 15 -80.0575 16 -75.2088 17 -79.3554 18 -76.0749 19 -79.3554 20 -76.0749 21 -79.6805 22 -75.8703 23 -79.6805 24 -75.8703 25 -78.4566 26 -77.0347 27 -78.4566 28 -77.0347 29 -78.4681 30 -76.5576 31 -78.4681 32 -76.5576 33 -77.4879 34 -77.2658 35 -77.4879 36 -77.2658 37 -80.7300 38 -80.7329 39 -80.7300 40 -80.7329 41 -80.6446 42 -80.8270 43 -80.6446 44 -80.8270 45 -81.7466 46 -79.9263 47 -81.7466 48 -79.9263 49 -42.3960 50 -39.4461 51 -42.3960 52 -39.4461 53 -42.2366 54 -40.3283 55 -42.2366 56 -40.3283 57 -42.3390 58 -39.8066 59 -42.3390 60 -39.8066 61 -41.9402 62 -39.6454 63 -41.9402 64 -39.6454 65 -41.2665 66 -39.6466 67 -41.2665 68 -39.6466 69 -39.9559 70 -41.0019 71 -39.9559 72 -41.0019 73 -43.6158 74 -44.2368 75 -43.6158 76 -44.2368 77 -44.0295 78 -43.9891 79 -44.0295 80 -43.9891 81 -43.7876 82 -44.7652 83 -43.7876 84 -44.7652 85 -43.4646 86 -44.0040 87 -43.4646 88 -44.0040 89 -45.6257 90 -43.2755 91 -45.6257 92 -43.2755 93 -45.5423 94 -43.2446 95 -45.5423 96 -43.2446 E-fermi : -1.7520 XC(G=0): -4.2649 alpha+bet : -3.1374 Fermi energy: -1.7520248654 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4509 2.00000 2 -28.4330 2.00000 3 -26.4540 2.00000 4 -26.4454 2.00000 5 -25.7231 2.00000 6 -25.6460 2.00000 7 -25.5362 2.00000 8 -25.4797 2.00000 9 -25.3968 2.00000 10 -25.2026 2.00000 11 -25.0695 2.00000 12 -25.0566 2.00000 13 -24.6098 2.00000 14 -24.6091 2.00000 15 -24.3416 2.00000 16 -24.3198 2.00000 17 -24.2919 2.00000 18 -24.2869 2.00000 19 -24.2802 2.00000 20 -24.2549 2.00000 21 -24.0892 2.00000 22 -23.9739 2.00000 23 -23.2648 2.00000 24 -23.2371 2.00000 25 -23.1548 2.00000 26 -23.1502 2.00000 27 -22.1067 2.00000 28 -22.1046 2.00000 29 -21.7833 2.00000 30 -21.7794 2.00000 31 -21.5681 2.00000 32 -21.4873 2.00000 33 -21.2103 2.00000 34 -21.1082 2.00000 35 -20.2824 2.00000 36 -20.2230 2.00000 37 -20.2168 2.00000 38 -20.1828 2.00000 39 -19.9839 2.00000 40 -19.9186 2.00000 41 -14.7792 2.00000 42 -14.3653 2.00000 43 -14.3124 2.00000 44 -14.3013 2.00000 45 -13.8142 2.00000 46 -13.6858 2.00000 47 -13.3834 2.00000 48 -13.2405 2.00000 49 -13.0650 2.00000 50 -12.9746 2.00000 51 -12.9238 2.00000 52 -12.8014 2.00000 53 -12.7299 2.00000 54 -12.6196 2.00000 55 -12.0396 2.00000 56 -11.8334 2.00000 57 -11.6629 2.00000 58 -11.5606 2.00000 59 -11.5340 2.00000 60 -11.3801 2.00000 61 -11.3217 2.00000 62 -11.1462 2.00000 63 -10.9840 2.00000 64 -10.8913 2.00000 65 -10.8024 2.00000 66 -10.7745 2.00000 67 -10.6851 2.00000 68 -10.6096 2.00000 69 -10.5187 2.00000 70 -10.4915 2.00000 71 -10.3788 2.00000 72 -10.1949 2.00000 73 -10.1072 2.00000 74 -10.0269 2.00000 75 -10.0215 2.00000 76 -9.9759 2.00000 77 -9.9143 2.00000 78 -9.7383 2.00000 79 -9.7248 2.00000 80 -9.7236 2.00000 81 -9.6644 2.00000 82 -9.5938 2.00000 83 -9.5244 2.00000 84 -9.3749 2.00000 85 -9.1375 2.00000 86 -8.8341 2.00000 87 -8.6628 2.00000 88 -8.6517 2.00000 89 -8.5394 2.00000 90 -8.4356 2.00000 91 -8.4352 2.00000 92 -8.3840 2.00000 93 -8.3780 2.00000 94 -8.3152 2.00000 95 -8.1446 2.00000 96 -8.1121 2.00000 97 -8.0852 2.00000 98 -8.0143 2.00000 99 -7.9705 2.00000 100 -7.9319 2.00000 101 -7.9166 2.00000 102 -7.8752 2.00000 103 -7.8248 2.00000 104 -7.7941 2.00000 105 -7.7836 2.00000 106 -7.7699 2.00000 107 -7.7045 2.00000 108 -7.6737 2.00000 109 -7.6733 2.00000 110 -7.6117 2.00000 111 -7.5781 2.00000 112 -7.4562 2.00000 113 -7.4139 2.00000 114 -7.2451 2.00000 115 -7.0470 2.00000 116 -6.8764 2.00000 117 -6.8184 2.00000 118 -6.7437 2.00000 119 -6.7119 2.00000 120 -6.7037 2.00000 121 -6.6591 2.00000 122 -6.6349 2.00000 123 -6.4207 2.00000 124 -6.4170 2.00000 125 -6.2486 2.00000 126 -6.2368 2.00000 127 -6.1325 2.00000 128 -6.1318 2.00000 129 -6.0929 2.00000 130 -5.9782 2.00000 131 -5.9727 2.00000 132 -5.9217 2.00000 133 -5.3354 2.00000 134 -5.3110 2.00000 135 -5.2749 2.00000 136 -5.1961 2.00000 137 -4.9814 2.00000 138 -4.9268 2.00000 139 -4.8103 2.00000 140 -4.6934 2.00000 141 -4.4740 2.00000 142 -4.4262 2.00000 143 -4.3413 2.00000 144 -4.2224 2.00000 145 -4.1891 2.00000 146 -4.0783 2.00000 147 -3.8605 2.00000 148 -3.8418 2.00000 149 -3.7138 2.00000 150 -3.7054 2.00000 151 -3.6065 2.00000 152 -3.5813 2.00000 153 -3.4627 2.00000 154 -3.3535 2.00000 155 -2.3817 2.00000 156 -2.3227 2.00000 157 -2.1573 2.00000 158 -2.0580 2.00000 159 -1.8528 1.99563 160 -1.8241 1.95846 161 -1.7009 0.14787 162 -0.5036 0.00000 163 -0.0641 0.00000 164 0.1594 0.00000 165 0.7170 0.00000 166 1.0882 0.00000 167 1.4449 0.00000 168 1.7107 0.00000 169 1.8336 0.00000 170 1.9090 0.00000 171 1.9695 0.00000 172 2.1603 0.00000 173 2.4310 0.00000 174 2.4833 0.00000 175 2.7101 0.00000 176 2.7114 0.00000 177 2.8289 0.00000 178 2.8883 0.00000 179 2.9208 0.00000 180 2.9965 0.00000 181 2.9990 0.00000 182 3.0858 0.00000 183 3.1630 0.00000 184 3.2108 0.00000 185 3.2655 0.00000 186 3.4654 0.00000 187 3.5052 0.00000 188 3.6967 0.00000 189 3.7273 0.00000 190 3.7771 0.00000 191 3.8565 0.00000 192 3.9437 0.00000 193 4.0138 0.00000 194 4.1478 0.00000 195 4.1777 0.00000 196 4.2149 0.00000 197 4.3359 0.00000 198 4.3479 0.00000 199 4.4944 0.00000 200 4.5024 0.00000 201 4.6856 0.00000 202 4.7978 0.00000 203 4.8971 0.00000 204 4.9780 0.00000 205 5.0760 0.00000 206 5.1662 0.00000 207 5.1935 0.00000 208 5.2465 0.00000 209 5.2761 0.00000 210 5.3374 0.00000 211 5.3789 0.00000 212 5.4381 0.00000 213 5.5353 0.00000 214 5.5811 0.00000 215 5.6543 0.00000 216 5.6629 0.00000 217 5.7294 0.00000 218 5.7770 0.00000 219 5.7959 0.00000 220 5.8834 0.00000 221 5.9252 0.00000 222 5.9407 0.00000 223 5.9509 0.00000 224 6.0724 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4441 2.00000 2 -28.4351 2.00000 3 -26.4516 2.00000 4 -26.4473 2.00000 5 -25.7065 2.00000 6 -25.6683 2.00000 7 -25.5253 2.00000 8 -25.4965 2.00000 9 -25.3498 2.00000 10 -25.2507 2.00000 11 -25.0784 2.00000 12 -25.0713 2.00000 13 -24.6649 2.00000 14 -24.6542 2.00000 15 -24.3599 2.00000 16 -24.3483 2.00000 17 -24.3352 2.00000 18 -24.3244 2.00000 19 -24.1576 2.00000 20 -24.1255 2.00000 21 -24.0552 2.00000 22 -23.9752 2.00000 23 -23.2606 2.00000 24 -23.2469 2.00000 25 -23.1519 2.00000 26 -23.1499 2.00000 27 -22.1031 2.00000 28 -22.1017 2.00000 29 -21.8112 2.00000 30 -21.8106 2.00000 31 -21.5244 2.00000 32 -21.4837 2.00000 33 -21.1788 2.00000 34 -21.1303 2.00000 35 -20.2684 2.00000 36 -20.2338 2.00000 37 -20.2147 2.00000 38 -20.2028 2.00000 39 -19.9630 2.00000 40 -19.9302 2.00000 41 -14.7652 2.00000 42 -14.5857 2.00000 43 -14.3156 2.00000 44 -14.3062 2.00000 45 -13.8173 2.00000 46 -13.7358 2.00000 47 -13.3127 2.00000 48 -13.2689 2.00000 49 -13.0920 2.00000 50 -13.0350 2.00000 51 -12.9643 2.00000 52 -12.8962 2.00000 53 -12.6742 2.00000 54 -12.5146 2.00000 55 -11.9571 2.00000 56 -11.8951 2.00000 57 -11.5547 2.00000 58 -11.4983 2.00000 59 -11.3943 2.00000 60 -11.2876 2.00000 61 -11.2368 2.00000 62 -11.1438 2.00000 63 -10.9421 2.00000 64 -10.8944 2.00000 65 -10.7705 2.00000 66 -10.7024 2.00000 67 -10.6990 2.00000 68 -10.6922 2.00000 69 -10.5609 2.00000 70 -10.5430 2.00000 71 -10.2806 2.00000 72 -10.1719 2.00000 73 -10.1268 2.00000 74 -10.0273 2.00000 75 -9.9904 2.00000 76 -9.9465 2.00000 77 -9.9260 2.00000 78 -9.9047 2.00000 79 -9.7099 2.00000 80 -9.6942 2.00000 81 -9.6620 2.00000 82 -9.5835 2.00000 83 -9.4774 2.00000 84 -9.3721 2.00000 85 -9.0668 2.00000 86 -8.8283 2.00000 87 -8.7719 2.00000 88 -8.6718 2.00000 89 -8.5401 2.00000 90 -8.4593 2.00000 91 -8.4427 2.00000 92 -8.4336 2.00000 93 -8.2949 2.00000 94 -8.2664 2.00000 95 -8.1196 2.00000 96 -8.0848 2.00000 97 -8.0642 2.00000 98 -8.0489 2.00000 99 -8.0408 2.00000 100 -8.0155 2.00000 101 -7.9702 2.00000 102 -7.9638 2.00000 103 -7.8819 2.00000 104 -7.8373 2.00000 105 -7.7589 2.00000 106 -7.7245 2.00000 107 -7.6734 2.00000 108 -7.6454 2.00000 109 -7.6103 2.00000 110 -7.5874 2.00000 111 -7.5680 2.00000 112 -7.4626 2.00000 113 -7.4138 2.00000 114 -7.3903 2.00000 115 -6.9815 2.00000 116 -6.9449 2.00000 117 -6.8036 2.00000 118 -6.7691 2.00000 119 -6.7228 2.00000 120 -6.7225 2.00000 121 -6.6333 2.00000 122 -6.5862 2.00000 123 -6.3534 2.00000 124 -6.3219 2.00000 125 -6.2661 2.00000 126 -6.2635 2.00000 127 -6.2170 2.00000 128 -6.1187 2.00000 129 -6.0884 2.00000 130 -6.0847 2.00000 131 -6.0300 2.00000 132 -6.0036 2.00000 133 -5.3558 2.00000 134 -5.3193 2.00000 135 -5.2780 2.00000 136 -5.2055 2.00000 137 -4.9595 2.00000 138 -4.9261 2.00000 139 -4.7978 2.00000 140 -4.7416 2.00000 141 -4.4573 2.00000 142 -4.4468 2.00000 143 -4.2831 2.00000 144 -4.2381 2.00000 145 -4.1942 2.00000 146 -4.1525 2.00000 147 -3.8696 2.00000 148 -3.8631 2.00000 149 -3.6914 2.00000 150 -3.6823 2.00000 151 -3.6097 2.00000 152 -3.6058 2.00000 153 -3.4237 2.00000 154 -3.3697 2.00000 155 -2.3552 2.00000 156 -2.3271 2.00000 157 -2.1289 2.00000 158 -2.0800 2.00000 159 -1.8525 1.99552 160 -1.8386 1.98568 161 -1.3479 0.00000 162 -0.6082 0.00000 163 0.1552 0.00000 164 0.2321 0.00000 165 0.5439 0.00000 166 0.9875 0.00000 167 1.3209 0.00000 168 1.5162 0.00000 169 1.6938 0.00000 170 1.8124 0.00000 171 2.1177 0.00000 172 2.2822 0.00000 173 2.4099 0.00000 174 2.4642 0.00000 175 2.5968 0.00000 176 2.6984 0.00000 177 2.7428 0.00000 178 2.8910 0.00000 179 3.0493 0.00000 180 3.1033 0.00000 181 3.1590 0.00000 182 3.1783 0.00000 183 3.3043 0.00000 184 3.3265 0.00000 185 3.3457 0.00000 186 3.4311 0.00000 187 3.4582 0.00000 188 3.6531 0.00000 189 3.7424 0.00000 190 3.7834 0.00000 191 3.8811 0.00000 192 4.0438 0.00000 193 4.0575 0.00000 194 4.1456 0.00000 195 4.1741 0.00000 196 4.3806 0.00000 197 4.4443 0.00000 198 4.5216 0.00000 199 4.5681 0.00000 200 4.6533 0.00000 201 4.7531 0.00000 202 4.7713 0.00000 203 4.8277 0.00000 204 4.9081 0.00000 205 4.9087 0.00000 206 5.0010 0.00000 207 5.0753 0.00000 208 5.1696 0.00000 209 5.1856 0.00000 210 5.3821 0.00000 211 5.3851 0.00000 212 5.4527 0.00000 213 5.4923 0.00000 214 5.5281 0.00000 215 5.6043 0.00000 216 5.6151 0.00000 217 5.6621 0.00000 218 5.7868 0.00000 219 5.7956 0.00000 220 5.8525 0.00000 221 5.9365 0.00000 222 5.9394 0.00000 223 5.9990 0.00000 224 6.0119 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4420 2.00000 2 -28.4420 2.00000 3 -26.4497 2.00000 4 -26.4497 2.00000 5 -25.6789 2.00000 6 -25.6789 2.00000 7 -25.5502 2.00000 8 -25.5502 2.00000 9 -25.2344 2.00000 10 -25.2344 2.00000 11 -25.0957 2.00000 12 -25.0957 2.00000 13 -24.6092 2.00000 14 -24.6092 2.00000 15 -24.3308 2.00000 16 -24.3308 2.00000 17 -24.2902 2.00000 18 -24.2902 2.00000 19 -24.2686 2.00000 20 -24.2686 2.00000 21 -24.0255 2.00000 22 -24.0255 2.00000 23 -23.2516 2.00000 24 -23.2516 2.00000 25 -23.1524 2.00000 26 -23.1524 2.00000 27 -22.1058 2.00000 28 -22.1058 2.00000 29 -21.7824 2.00000 30 -21.7824 2.00000 31 -21.5261 2.00000 32 -21.5261 2.00000 33 -21.1630 2.00000 34 -21.1630 2.00000 35 -20.2496 2.00000 36 -20.2496 2.00000 37 -20.1985 2.00000 38 -20.1985 2.00000 39 -19.9525 2.00000 40 -19.9525 2.00000 41 -14.6253 2.00000 42 -14.6253 2.00000 43 -14.3117 2.00000 44 -14.3117 2.00000 45 -13.5676 2.00000 46 -13.5676 2.00000 47 -13.4133 2.00000 48 -13.4133 2.00000 49 -13.0192 2.00000 50 -13.0192 2.00000 51 -12.8820 2.00000 52 -12.8820 2.00000 53 -12.7433 2.00000 54 -12.7433 2.00000 55 -11.8558 2.00000 56 -11.8558 2.00000 57 -11.5933 2.00000 58 -11.5933 2.00000 59 -11.4365 2.00000 60 -11.4365 2.00000 61 -11.2977 2.00000 62 -11.2977 2.00000 63 -10.8874 2.00000 64 -10.8874 2.00000 65 -10.7553 2.00000 66 -10.7553 2.00000 67 -10.6925 2.00000 68 -10.6925 2.00000 69 -10.6377 2.00000 70 -10.6377 2.00000 71 -10.2478 2.00000 72 -10.2478 2.00000 73 -10.0344 2.00000 74 -10.0344 2.00000 75 -9.9565 2.00000 76 -9.9565 2.00000 77 -9.8098 2.00000 78 -9.8098 2.00000 79 -9.7317 2.00000 80 -9.7317 2.00000 81 -9.6453 2.00000 82 -9.6453 2.00000 83 -9.4806 2.00000 84 -9.4806 2.00000 85 -8.9331 2.00000 86 -8.9331 2.00000 87 -8.6570 2.00000 88 -8.6570 2.00000 89 -8.5075 2.00000 90 -8.5075 2.00000 91 -8.4029 2.00000 92 -8.4029 2.00000 93 -8.3773 2.00000 94 -8.3773 2.00000 95 -8.1192 2.00000 96 -8.1192 2.00000 97 -8.0376 2.00000 98 -8.0376 2.00000 99 -7.9903 2.00000 100 -7.9903 2.00000 101 -7.9162 2.00000 102 -7.9162 2.00000 103 -7.8064 2.00000 104 -7.8064 2.00000 105 -7.7367 2.00000 106 -7.7367 2.00000 107 -7.6771 2.00000 108 -7.6771 2.00000 109 -7.6003 2.00000 110 -7.6003 2.00000 111 -7.4718 2.00000 112 -7.4718 2.00000 113 -7.3876 2.00000 114 -7.3876 2.00000 115 -7.0235 2.00000 116 -7.0235 2.00000 117 -6.8113 2.00000 118 -6.8113 2.00000 119 -6.7553 2.00000 120 -6.7553 2.00000 121 -6.5933 2.00000 122 -6.5933 2.00000 123 -6.3808 2.00000 124 -6.3808 2.00000 125 -6.2072 2.00000 126 -6.2072 2.00000 127 -6.1253 2.00000 128 -6.1253 2.00000 129 -6.0697 2.00000 130 -6.0697 2.00000 131 -5.9532 2.00000 132 -5.9532 2.00000 133 -5.2874 2.00000 134 -5.2874 2.00000 135 -5.2445 2.00000 136 -5.2445 2.00000 137 -4.9635 2.00000 138 -4.9635 2.00000 139 -4.7445 2.00000 140 -4.7445 2.00000 141 -4.4391 2.00000 142 -4.4391 2.00000 143 -4.2604 2.00000 144 -4.2604 2.00000 145 -4.1812 2.00000 146 -4.1812 2.00000 147 -3.8620 2.00000 148 -3.8620 2.00000 149 -3.6785 2.00000 150 -3.6785 2.00000 151 -3.6283 2.00000 152 -3.6283 2.00000 153 -3.3995 2.00000 154 -3.3995 2.00000 155 -2.3449 2.00000 156 -2.3449 2.00000 157 -2.1074 2.00000 158 -2.1074 2.00000 159 -1.8432 1.99006 160 -1.8432 1.99006 161 -1.2900 0.00000 162 -1.2900 0.00000 163 0.3086 0.00000 164 0.3086 0.00000 165 1.1259 0.00000 166 1.1259 0.00000 167 1.3036 0.00000 168 1.3036 0.00000 169 1.7566 0.00000 170 1.7566 0.00000 171 2.0359 0.00000 172 2.0359 0.00000 173 2.4465 0.00000 174 2.4465 0.00000 175 2.6574 0.00000 176 2.6574 0.00000 177 2.8937 0.00000 178 2.8937 0.00000 179 3.0421 0.00000 180 3.0421 0.00000 181 3.1214 0.00000 182 3.1214 0.00000 183 3.2703 0.00000 184 3.2703 0.00000 185 3.3006 0.00000 186 3.3006 0.00000 187 3.5574 0.00000 188 3.5574 0.00000 189 3.7159 0.00000 190 3.7159 0.00000 191 3.9347 0.00000 192 3.9347 0.00000 193 4.2261 0.00000 194 4.2261 0.00000 195 4.3359 0.00000 196 4.3359 0.00000 197 4.4653 0.00000 198 4.4653 0.00000 199 4.5700 0.00000 200 4.5700 0.00000 201 4.7232 0.00000 202 4.7232 0.00000 203 4.8664 0.00000 204 4.8664 0.00000 205 4.9474 0.00000 206 4.9474 0.00000 207 5.0801 0.00000 208 5.0801 0.00000 209 5.1454 0.00000 210 5.1454 0.00000 211 5.3993 0.00000 212 5.3993 0.00000 213 5.4871 0.00000 214 5.4871 0.00000 215 5.5776 0.00000 216 5.5776 0.00000 217 5.6845 0.00000 218 5.6845 0.00000 219 5.7489 0.00000 220 5.7489 0.00000 221 5.8405 0.00000 222 5.8405 0.00000 223 5.9249 0.00000 224 5.9249 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4401 2.00000 2 -28.4390 2.00000 3 -26.4495 2.00000 4 -26.4492 2.00000 5 -25.6769 2.00000 6 -25.6639 2.00000 7 -25.5691 2.00000 8 -25.5585 2.00000 9 -25.2359 2.00000 10 -25.2128 2.00000 11 -25.1455 2.00000 12 -25.0771 2.00000 13 -24.6719 2.00000 14 -24.6627 2.00000 15 -24.3559 2.00000 16 -24.3510 2.00000 17 -24.3303 2.00000 18 -24.3292 2.00000 19 -24.1520 2.00000 20 -24.1339 2.00000 21 -24.0300 2.00000 22 -23.9908 2.00000 23 -23.2600 2.00000 24 -23.2469 2.00000 25 -23.1517 2.00000 26 -23.1511 2.00000 27 -22.1029 2.00000 28 -22.1020 2.00000 29 -21.8192 2.00000 30 -21.8072 2.00000 31 -21.5154 2.00000 32 -21.4813 2.00000 33 -21.1854 2.00000 34 -21.1302 2.00000 35 -20.2706 2.00000 36 -20.2347 2.00000 37 -20.2133 2.00000 38 -20.2015 2.00000 39 -19.9669 2.00000 40 -19.9258 2.00000 41 -14.6991 2.00000 42 -14.6905 2.00000 43 -14.3192 2.00000 44 -14.3045 2.00000 45 -13.6869 2.00000 46 -13.6473 2.00000 47 -13.3913 2.00000 48 -13.3700 2.00000 49 -13.0909 2.00000 50 -13.0754 2.00000 51 -12.9538 2.00000 52 -12.9271 2.00000 53 -12.6894 2.00000 54 -12.5346 2.00000 55 -11.8289 2.00000 56 -11.7123 2.00000 57 -11.6383 2.00000 58 -11.6082 2.00000 59 -11.4011 2.00000 60 -11.3135 2.00000 61 -11.2565 2.00000 62 -11.0927 2.00000 63 -10.9442 2.00000 64 -10.8767 2.00000 65 -10.7870 2.00000 66 -10.7340 2.00000 67 -10.7323 2.00000 68 -10.6905 2.00000 69 -10.6048 2.00000 70 -10.5218 2.00000 71 -10.2115 2.00000 72 -10.1685 2.00000 73 -10.0780 2.00000 74 -10.0582 2.00000 75 -9.9997 2.00000 76 -9.9251 2.00000 77 -9.9142 2.00000 78 -9.8987 2.00000 79 -9.6988 2.00000 80 -9.6799 2.00000 81 -9.6499 2.00000 82 -9.6182 2.00000 83 -9.4536 2.00000 84 -9.4370 2.00000 85 -9.0005 2.00000 86 -8.9647 2.00000 87 -8.7555 2.00000 88 -8.6758 2.00000 89 -8.5500 2.00000 90 -8.5229 2.00000 91 -8.4617 2.00000 92 -8.4111 2.00000 93 -8.2763 2.00000 94 -8.2546 2.00000 95 -8.1419 2.00000 96 -8.0975 2.00000 97 -8.0759 2.00000 98 -8.0712 2.00000 99 -8.0223 2.00000 100 -7.9843 2.00000 101 -7.9418 2.00000 102 -7.9353 2.00000 103 -7.8396 2.00000 104 -7.7979 2.00000 105 -7.7836 2.00000 106 -7.7386 2.00000 107 -7.6819 2.00000 108 -7.6108 2.00000 109 -7.6075 2.00000 110 -7.5771 2.00000 111 -7.4868 2.00000 112 -7.4646 2.00000 113 -7.3977 2.00000 114 -7.3561 2.00000 115 -7.0938 2.00000 116 -6.9659 2.00000 117 -6.9054 2.00000 118 -6.7903 2.00000 119 -6.7541 2.00000 120 -6.6770 2.00000 121 -6.6041 2.00000 122 -6.5598 2.00000 123 -6.3995 2.00000 124 -6.3087 2.00000 125 -6.2638 2.00000 126 -6.2283 2.00000 127 -6.2006 2.00000 128 -6.1474 2.00000 129 -6.0969 2.00000 130 -6.0722 2.00000 131 -6.0218 2.00000 132 -6.0104 2.00000 133 -5.3796 2.00000 134 -5.2955 2.00000 135 -5.2679 2.00000 136 -5.1743 2.00000 137 -4.9559 2.00000 138 -4.9169 2.00000 139 -4.7989 2.00000 140 -4.7806 2.00000 141 -4.4897 2.00000 142 -4.3866 2.00000 143 -4.3101 2.00000 144 -4.2496 2.00000 145 -4.1809 2.00000 146 -4.1460 2.00000 147 -3.8690 2.00000 148 -3.8565 2.00000 149 -3.7282 2.00000 150 -3.6521 2.00000 151 -3.6272 2.00000 152 -3.6151 2.00000 153 -3.4040 2.00000 154 -3.3697 2.00000 155 -2.3706 2.00000 156 -2.3214 2.00000 157 -2.1350 2.00000 158 -2.0683 2.00000 159 -1.8501 1.99446 160 -1.8366 1.98330 161 -1.0637 0.00000 162 -0.9507 0.00000 163 0.0187 0.00000 164 0.0968 0.00000 165 0.7939 0.00000 166 1.0011 0.00000 167 1.4861 0.00000 168 1.5525 0.00000 169 1.9027 0.00000 170 1.9031 0.00000 171 2.0372 0.00000 172 2.1151 0.00000 173 2.4999 0.00000 174 2.5162 0.00000 175 2.6142 0.00000 176 2.7089 0.00000 177 2.8108 0.00000 178 2.8152 0.00000 179 2.9707 0.00000 180 3.0564 0.00000 181 3.1517 0.00000 182 3.1586 0.00000 183 3.2097 0.00000 184 3.2619 0.00000 185 3.3224 0.00000 186 3.3573 0.00000 187 3.6281 0.00000 188 3.6348 0.00000 189 3.6755 0.00000 190 3.6915 0.00000 191 3.8361 0.00000 192 3.8413 0.00000 193 4.1130 0.00000 194 4.1431 0.00000 195 4.3012 0.00000 196 4.3258 0.00000 197 4.4227 0.00000 198 4.4542 0.00000 199 4.5820 0.00000 200 4.6593 0.00000 201 4.7414 0.00000 202 4.8287 0.00000 203 4.8470 0.00000 204 4.9369 0.00000 205 4.9449 0.00000 206 4.9849 0.00000 207 5.0369 0.00000 208 5.1920 0.00000 209 5.2070 0.00000 210 5.3349 0.00000 211 5.4085 0.00000 212 5.4255 0.00000 213 5.4683 0.00000 214 5.5250 0.00000 215 5.6089 0.00000 216 5.6381 0.00000 217 5.7112 0.00000 218 5.7116 0.00000 219 5.7603 0.00000 220 5.7899 0.00000 221 5.8634 0.00000 222 5.8802 0.00000 223 5.9802 0.00000 224 6.0141 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.003 0.012 -0.006 -0.007 0.025 -0.013 -0.001 -0.003 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.006 -0.001 0.001 6.913 -0.001 0.002 10.346 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.005 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.010 -0.043 0.017 -0.002 0.005 -0.003 0.009 0.019 -0.011 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.007 -0.001 -0.001 -0.016 -0.043 0.001 0.010 0.097 -0.009 -0.001 -0.010 0.001 -0.002 0.002 0.004 0.015 -0.006 0.017 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 -0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.002 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.019 -0.001 -0.007 0.002 -0.001 0.001 -0.000 -0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.015 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289164 Edisp (eV): -5.29766 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78809.43679 79085.36030-85651.83143 -358.39351 426.48785 232.11621 Hartree 83568.48536 83867.32998-77925.20538 -160.69424 206.73460 153.32651 E(xc) -1470.23224 -1470.08008 -1473.53320 -0.91826 1.14813 0.49971 Local ************************159212.60408 475.81722 -586.71656 -375.09336 n-local -843.35168 -835.94819 -855.40988 -3.04952 1.38554 0.84397 augment 206.27855 209.70518 219.90661 2.78936 -3.08155 -0.53508 Kinetic 6055.70547 6090.94179 6263.34075 44.60113 -45.80143 -11.27056 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72167 -6.62786 -5.81742 0.04707 0.02446 -0.00516 ------------------------------------------------------------------------------------- Total 3.05582 -1.73839 -3.20722 0.19924 0.18105 -0.11775 in kB 2.63779 -1.50058 -2.76848 0.17198 0.15629 -0.10165 external pressure = -0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.350E+01 0.143E+01 0.146E+03 -.284E+01 -.105E+01 -.147E+03 -.637E+00 -.405E+00 0.146E+01 -.813E-04 -.335E-03 -.301E-02 0.350E+01 0.143E+01 0.146E+03 -.284E+01 -.105E+01 -.147E+03 -.637E+00 -.405E+00 0.146E+01 -.813E-04 -.335E-03 -.301E-02 0.449E+00 -.728E+00 -.276E+03 -.713E+00 0.196E+00 0.275E+03 0.256E+00 0.549E+00 0.111E+01 -.102E-03 -.989E-04 -.198E-02 0.449E+00 -.728E+00 -.276E+03 -.713E+00 0.196E+00 0.275E+03 0.256E+00 0.549E+00 0.111E+01 -.102E-03 -.989E-04 -.198E-02 -.991E+01 -.813E+01 -.291E+03 0.832E+01 0.962E+01 0.285E+03 0.166E+01 -.163E+01 0.572E+01 0.103E-02 -.369E-03 -.835E-02 0.694E+01 0.472E+01 0.993E+03 -.832E+01 -.732E+01 -.999E+03 0.137E+01 0.248E+01 0.622E+01 -.573E-03 -.527E-02 -.924E-02 -.991E+01 -.813E+01 -.291E+03 0.832E+01 0.962E+01 0.285E+03 0.166E+01 -.163E+01 0.572E+01 0.103E-02 -.369E-03 -.835E-02 0.694E+01 0.472E+01 0.993E+03 -.832E+01 -.732E+01 -.999E+03 0.137E+01 0.248E+01 0.622E+01 -.573E-03 -.527E-02 -.924E-02 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.127E+03 0.169E+03 -.349E+02 0.212E+02 0.104E+02 -.136E-02 0.561E-04 -.932E-02 0.214E+03 -.148E+03 0.113E+04 -.248E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.174E+02 0.130E-02 0.110E-02 -.302E-02 -.184E+03 0.105E+03 -.179E+03 0.219E+03 -.127E+03 0.169E+03 -.349E+02 0.212E+02 0.104E+02 -.136E-02 0.561E-04 -.932E-02 0.214E+03 -.148E+03 0.113E+04 -.248E+03 0.175E+03 -.114E+04 0.336E+02 -.266E+02 0.174E+02 0.130E-02 0.110E-02 -.302E-02 -.291E+02 -.924E+02 -.848E+03 0.327E+02 0.104E+03 0.879E+03 -.360E+01 -.114E+02 -.311E+02 -.193E-02 0.110E-02 -.123E-01 -.126E+02 0.232E+03 0.126E+04 0.152E+02 -.274E+03 -.129E+04 -.264E+01 0.418E+02 0.333E+02 -.139E-02 0.327E-02 -.119E-02 -.291E+02 -.924E+02 -.848E+03 0.327E+02 0.104E+03 0.879E+03 -.360E+01 -.114E+02 -.311E+02 -.193E-02 0.110E-02 -.123E-01 -.126E+02 0.232E+03 0.126E+04 0.152E+02 -.274E+03 -.129E+04 -.264E+01 0.418E+02 0.333E+02 -.139E-02 0.327E-02 -.119E-02 0.111E+02 -.194E+03 0.518E+02 -.141E+02 0.233E+03 -.843E+02 0.304E+01 -.392E+02 0.325E+02 -.345E-03 -.130E-02 -.143E-01 0.606E+02 0.988E+02 0.482E+03 -.657E+02 -.112E+03 -.453E+03 0.508E+01 0.131E+02 -.292E+02 0.487E-03 0.471E-03 -.132E-01 0.111E+02 -.194E+03 0.518E+02 -.141E+02 0.233E+03 -.843E+02 0.304E+01 -.392E+02 0.325E+02 -.345E-03 -.130E-02 -.143E-01 0.606E+02 0.988E+02 0.482E+03 -.657E+02 -.112E+03 -.453E+03 0.508E+01 0.131E+02 -.292E+02 0.487E-03 0.471E-03 -.132E-01 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.621E+01 -.444E-03 -.110E-02 -.116E-01 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.123E+03 -.105E+04 -.344E+02 -.195E+02 0.744E+01 0.270E-02 0.887E-03 -.514E-02 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.274E+02 0.621E+01 -.444E-03 -.110E-02 -.116E-01 -.234E+03 -.103E+03 0.104E+04 0.269E+03 0.123E+03 -.105E+04 -.344E+02 -.195E+02 0.744E+01 0.270E-02 0.887E-03 -.514E-02 -.972E+01 -.203E+02 0.210E+03 -.232E+01 0.186E+02 -.247E+03 0.120E+02 0.174E+01 0.372E+02 0.442E-02 0.253E-02 -.118E-01 0.160E+02 0.353E+02 0.591E+03 -.767E+01 -.466E+02 -.564E+03 -.837E+01 0.113E+02 -.266E+02 -.185E-02 0.306E-02 -.688E-02 -.972E+01 -.203E+02 0.210E+03 -.232E+01 0.186E+02 -.247E+03 0.120E+02 0.174E+01 0.372E+02 0.442E-02 0.253E-02 -.118E-01 0.160E+02 0.353E+02 0.591E+03 -.767E+01 -.466E+02 -.564E+03 -.837E+01 0.113E+02 -.266E+02 -.185E-02 0.306E-02 -.688E-02 -.388E+02 0.346E+02 0.818E+02 0.761E+02 -.411E+02 -.632E+02 -.373E+02 0.651E+01 -.186E+02 0.376E-02 -.755E-02 -.572E-02 0.484E+02 -.564E+02 0.751E+03 -.723E+02 0.645E+02 -.741E+03 0.239E+02 -.810E+01 -.100E+02 -.374E-03 0.576E-03 -.103E-01 -.388E+02 0.346E+02 0.818E+02 0.761E+02 -.411E+02 -.632E+02 -.373E+02 0.651E+01 -.186E+02 0.376E-02 -.755E-02 -.572E-02 0.484E+02 -.564E+02 0.751E+03 -.723E+02 0.645E+02 -.741E+03 0.239E+02 -.810E+01 -.100E+02 -.374E-03 0.576E-03 -.103E-01 0.556E+02 -.299E+02 0.172E+03 -.764E+02 0.406E+02 -.142E+03 0.208E+02 -.108E+02 -.303E+02 -.479E-04 0.376E-02 -.119E-01 -.597E+02 -.827E+01 0.516E+03 0.456E+02 -.573E+01 -.490E+03 0.142E+02 0.139E+02 -.256E+02 -.366E-02 0.120E-02 -.579E-02 0.556E+02 -.299E+02 0.172E+03 -.764E+02 0.406E+02 -.142E+03 0.208E+02 -.108E+02 -.303E+02 -.479E-04 0.376E-02 -.119E-01 -.597E+02 -.827E+01 0.516E+03 0.456E+02 -.573E+01 -.490E+03 0.142E+02 0.139E+02 -.256E+02 -.366E-02 0.120E-02 -.579E-02 0.690E+01 -.254E+01 -.746E+03 -.246E+02 0.347E+01 0.773E+03 0.177E+02 -.943E+00 -.272E+02 -.196E-02 0.617E-02 -.844E-02 0.225E+02 0.510E+01 -.108E+04 -.407E+02 0.132E+02 0.111E+04 0.183E+02 -.183E+02 -.276E+02 -.128E-02 0.188E-02 -.644E-02 0.690E+01 -.254E+01 -.746E+03 -.246E+02 0.347E+01 0.773E+03 0.177E+02 -.943E+00 -.272E+02 -.196E-02 0.617E-02 -.844E-02 0.225E+02 0.510E+01 -.108E+04 -.407E+02 0.132E+02 0.111E+04 0.183E+02 -.183E+02 -.276E+02 -.128E-02 0.188E-02 -.644E-02 0.202E+01 0.126E+01 -.794E+03 0.132E+02 0.113E+01 0.820E+03 -.153E+02 -.239E+01 -.268E+02 -.147E-02 -.282E-02 -.779E-02 -.317E+02 0.200E+02 -.107E+04 0.645E+02 -.112E+02 0.110E+04 -.329E+02 -.880E+01 -.211E+02 0.161E-02 -.570E-02 -.479E-02 0.202E+01 0.126E+01 -.794E+03 0.132E+02 0.113E+01 0.820E+03 -.153E+02 -.239E+01 -.268E+02 -.147E-02 -.282E-02 -.779E-02 -.317E+02 0.200E+02 -.107E+04 0.645E+02 -.112E+02 0.110E+04 -.329E+02 -.880E+01 -.211E+02 0.161E-02 -.570E-02 -.479E-02 -.284E+02 -.429E+02 -.110E+04 0.511E+02 0.535E+02 0.106E+04 -.228E+02 -.105E+02 0.341E+02 0.139E-04 0.482E-03 -.181E-02 0.521E+01 -.880E+01 -.410E+03 -.427E+01 0.204E+02 0.436E+03 -.992E+00 -.116E+02 -.257E+02 -.534E-02 -.261E-02 -.751E-02 -.284E+02 -.429E+02 -.110E+04 0.511E+02 0.535E+02 0.106E+04 -.228E+02 -.105E+02 0.341E+02 0.139E-04 0.482E-03 -.181E-02 0.521E+01 -.880E+01 -.410E+03 -.427E+01 0.204E+02 0.436E+03 -.992E+00 -.116E+02 -.257E+02 -.534E-02 -.261E-02 -.751E-02 0.126E+02 -.475E+02 -.290E+02 -.147E+02 0.533E+02 0.346E+02 0.209E+01 -.584E+01 -.556E+01 0.113E-03 0.176E-04 -.167E-02 0.133E+01 0.143E+02 0.176E+03 0.484E+00 -.174E+02 -.181E+03 -.180E+01 0.302E+01 0.490E+01 0.250E-03 -.219E-03 -.168E-02 0.126E+02 -.475E+02 -.290E+02 -.147E+02 0.533E+02 0.346E+02 0.209E+01 -.584E+01 -.556E+01 0.113E-03 0.176E-04 -.167E-02 0.133E+01 0.143E+02 0.176E+03 0.484E+00 -.174E+02 -.181E+03 -.180E+01 0.302E+01 0.490E+01 0.250E-03 -.219E-03 -.168E-02 -.481E+02 0.333E+02 -.205E+01 0.540E+02 -.381E+02 0.529E+01 -.596E+01 0.476E+01 -.320E+01 -.812E-04 0.110E-03 -.178E-02 0.395E+02 -.225E+02 0.130E+03 -.448E+02 0.276E+02 -.132E+03 0.523E+01 -.504E+01 0.191E+01 -.965E-04 0.163E-03 -.162E-02 -.481E+02 0.333E+02 -.205E+01 0.540E+02 -.381E+02 0.529E+01 -.596E+01 0.476E+01 -.320E+01 -.812E-04 0.110E-03 -.178E-02 0.395E+02 -.225E+02 0.130E+03 -.448E+02 0.276E+02 -.132E+03 0.523E+01 -.504E+01 0.191E+01 -.965E-04 0.163E-03 -.162E-02 0.528E+02 0.541E+02 0.474E+02 -.587E+02 -.596E+02 -.495E+02 0.589E+01 0.553E+01 0.208E+01 0.174E-03 -.252E-03 -.160E-02 -.364E+02 -.242E+02 0.115E+03 0.427E+02 0.280E+02 -.114E+03 -.625E+01 -.382E+01 -.438E+00 0.242E-03 -.442E-04 -.163E-02 0.528E+02 0.541E+02 0.474E+02 -.587E+02 -.596E+02 -.495E+02 0.589E+01 0.553E+01 0.208E+01 0.174E-03 -.252E-03 -.160E-02 -.364E+02 -.242E+02 0.115E+03 0.427E+02 0.280E+02 -.114E+03 -.625E+01 -.382E+01 -.438E+00 0.242E-03 -.442E-04 -.163E-02 0.302E+02 -.569E+02 0.277E+02 -.335E+02 0.641E+02 -.287E+02 0.327E+01 -.714E+01 0.115E+01 -.208E-03 0.381E-03 -.165E-02 -.948E+01 0.231E+02 0.191E+03 0.102E+02 -.286E+02 -.195E+03 -.666E+00 0.556E+01 0.458E+01 0.885E-04 -.377E-03 -.116E-02 0.302E+02 -.569E+02 0.277E+02 -.335E+02 0.641E+02 -.287E+02 0.327E+01 -.714E+01 0.115E+01 -.208E-03 0.381E-03 -.165E-02 -.948E+01 0.231E+02 0.191E+03 0.102E+02 -.286E+02 -.195E+03 -.666E+00 0.556E+01 0.458E+01 0.885E-04 -.377E-03 -.116E-02 -.675E+02 -.167E+02 0.716E+02 0.748E+02 0.177E+02 -.744E+02 -.732E+01 -.984E+00 0.286E+01 -.369E-03 0.114E-03 -.173E-02 -.686E+00 -.245E+01 0.161E+03 -.256E+01 0.297E+01 -.166E+03 0.323E+01 -.497E+00 0.471E+01 -.589E-03 0.170E-03 -.161E-02 -.675E+02 -.167E+02 0.716E+02 0.748E+02 0.177E+02 -.744E+02 -.732E+01 -.984E+00 0.286E+01 -.369E-03 0.114E-03 -.173E-02 -.686E+00 -.245E+01 0.161E+03 -.256E+01 0.297E+01 -.166E+03 0.323E+01 -.497E+00 0.471E+01 -.589E-03 0.170E-03 -.161E-02 0.300E+02 0.273E+02 0.820E+02 -.321E+02 -.312E+02 -.858E+02 0.218E+01 0.388E+01 0.381E+01 0.106E-03 0.204E-03 -.175E-02 -.607E+02 -.357E+02 0.111E+03 0.676E+02 0.398E+02 -.112E+03 -.683E+01 -.409E+01 0.140E+01 -.518E-04 0.170E-03 -.145E-02 0.300E+02 0.273E+02 0.820E+02 -.321E+02 -.312E+02 -.858E+02 0.218E+01 0.388E+01 0.381E+01 0.106E-03 0.204E-03 -.175E-02 -.607E+02 -.357E+02 0.111E+03 0.676E+02 0.398E+02 -.112E+03 -.683E+01 -.409E+01 0.140E+01 -.518E-04 0.170E-03 -.145E-02 0.386E+01 -.188E+02 -.421E+02 -.512E+01 0.230E+02 0.366E+02 0.125E+01 -.414E+01 0.546E+01 -.233E-04 0.984E-04 -.128E-02 0.162E+02 0.651E+02 -.152E+03 -.167E+02 -.725E+02 0.150E+03 0.550E+00 0.740E+01 0.211E+01 -.656E-04 0.440E-04 -.860E-03 0.386E+01 -.188E+02 -.421E+02 -.512E+01 0.230E+02 0.366E+02 0.125E+01 -.414E+01 0.546E+01 -.233E-04 0.984E-04 -.128E-02 0.162E+02 0.651E+02 -.152E+03 -.167E+02 -.725E+02 0.150E+03 0.550E+00 0.740E+01 0.211E+01 -.656E-04 0.440E-04 -.860E-03 -.497E+02 0.131E+02 -.101E+03 0.559E+02 -.169E+02 0.995E+02 -.620E+01 0.382E+01 0.146E+01 0.192E-03 0.463E-04 -.136E-02 -.486E+02 -.168E+02 -.143E+03 0.546E+02 0.190E+02 0.140E+03 -.596E+01 -.220E+01 0.345E+01 0.799E-04 0.128E-04 -.885E-03 -.497E+02 0.131E+02 -.101E+03 0.559E+02 -.169E+02 0.995E+02 -.620E+01 0.382E+01 0.146E+01 0.192E-03 0.463E-04 -.136E-02 -.486E+02 -.168E+02 -.143E+03 0.546E+02 0.190E+02 0.140E+03 -.596E+01 -.220E+01 0.345E+01 0.799E-04 0.128E-04 -.885E-03 0.429E+02 0.174E+02 -.108E+03 -.486E+02 -.213E+02 0.107E+03 0.563E+01 0.396E+01 0.150E+01 0.499E-04 -.449E-04 -.134E-02 0.691E+02 -.308E+02 -.179E+03 -.765E+02 0.342E+02 0.178E+03 0.741E+01 -.346E+01 0.458E+00 -.124E-03 -.212E-03 -.660E-03 0.429E+02 0.174E+02 -.108E+03 -.486E+02 -.213E+02 0.107E+03 0.563E+01 0.396E+01 0.150E+01 0.499E-04 -.449E-04 -.134E-02 0.691E+02 -.308E+02 -.179E+03 -.765E+02 0.342E+02 0.178E+03 0.741E+01 -.346E+01 0.458E+00 -.124E-03 -.212E-03 -.660E-03 -.349E+01 -.155E+02 -.500E+02 0.452E+01 0.195E+02 0.447E+02 -.106E+01 -.395E+01 0.526E+01 0.365E-04 -.151E-03 -.155E-02 -.125E+01 0.565E+02 -.137E+03 0.250E+00 -.631E+02 0.134E+03 0.998E+00 0.657E+01 0.344E+01 0.335E-04 0.169E-03 -.637E-03 -.349E+01 -.155E+02 -.500E+02 0.452E+01 0.195E+02 0.447E+02 -.106E+01 -.395E+01 0.526E+01 0.365E-04 -.151E-03 -.155E-02 -.125E+01 0.565E+02 -.137E+03 0.250E+00 -.631E+02 0.134E+03 0.998E+00 0.657E+01 0.344E+01 0.335E-04 0.169E-03 -.637E-03 0.676E+02 -.435E+02 -.214E+03 -.744E+02 0.478E+02 0.217E+03 0.678E+01 -.421E+01 -.269E+01 -.196E-03 0.249E-03 0.136E-03 0.376E+02 0.591E+01 -.551E+01 -.441E+02 -.708E+01 0.138E+01 0.660E+01 0.114E+01 0.410E+01 0.370E-04 0.269E-04 -.149E-02 0.676E+02 -.435E+02 -.214E+03 -.744E+02 0.478E+02 0.217E+03 0.678E+01 -.421E+01 -.269E+01 -.196E-03 0.249E-03 0.136E-03 0.376E+02 0.591E+01 -.551E+01 -.441E+02 -.708E+01 0.138E+01 0.660E+01 0.114E+01 0.410E+01 0.370E-04 0.269E-04 -.149E-02 -.244E+02 0.521E+02 -.243E+03 0.268E+02 -.579E+02 0.249E+03 -.241E+01 0.574E+01 -.573E+01 0.387E-04 -.156E-03 0.454E-03 -.328E+02 0.204E+02 -.667E+01 0.392E+02 -.229E+02 0.262E+01 -.635E+01 0.252E+01 0.397E+01 -.142E-03 -.834E-04 -.177E-02 -.244E+02 0.521E+02 -.243E+03 0.268E+02 -.579E+02 0.249E+03 -.241E+01 0.574E+01 -.573E+01 0.387E-04 -.156E-03 0.454E-03 -.328E+02 0.204E+02 -.667E+01 0.392E+02 -.229E+02 0.262E+01 -.635E+01 0.252E+01 0.397E+01 -.142E-03 -.834E-04 -.177E-02 ----------------------------------------------------------------------------------------------- 0.157E+02 0.436E+02 0.132E+03 0.604E-12 -.483E-12 -.118E-11 -.157E+02 -.436E+02 -.132E+03 -.148E-01 -.351E-03 -.425E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21834 -0.10294 15.12429 0.029571 -0.005061 -0.012974 3.38690 4.84735 15.12429 0.029571 -0.005061 -0.012974 6.97852 9.11900 21.19804 -0.013741 0.005298 0.008087 3.37328 4.16871 21.19804 -0.013741 0.005298 0.008087 3.21495 8.18528 18.96506 0.076386 -0.130545 0.031895 3.81523 1.54710 12.62068 -0.014812 -0.135732 0.041225 6.82019 3.23499 18.96506 0.076386 -0.130545 0.031895 0.21000 6.49739 12.62068 -0.014812 -0.135732 0.041225 0.85945 2.44432 18.74009 -0.063614 0.048570 0.024914 6.32904 7.44478 12.32651 -0.060242 0.021239 -0.023611 4.46469 7.39461 18.74009 -0.063614 0.048570 0.024914 2.72380 2.49448 12.32651 -0.060242 0.021239 -0.023611 3.31498 8.78093 20.40797 0.009104 0.002820 -0.006046 3.88785 0.39750 11.75048 -0.023695 0.086804 0.064231 6.92021 3.83064 20.40797 0.009104 0.002820 -0.006046 0.28262 5.34779 11.75048 -0.023695 0.086804 0.064231 3.06913 9.28540 18.04183 -0.001546 0.058322 -0.020606 3.58505 1.01195 14.09314 -0.008800 0.012690 -0.077964 6.67436 4.33510 18.04183 -0.001546 0.058322 -0.020606 -0.02019 5.96224 14.09314 -0.008800 0.012690 -0.077964 2.06241 7.25225 18.96558 0.006736 -0.002516 0.018287 5.12187 2.30429 12.69382 0.072433 0.049604 -0.019151 5.66764 2.30195 18.96558 0.006736 -0.002516 0.018287 1.51663 7.25458 12.69382 0.072433 0.049604 -0.019151 1.17521 0.67307 16.48564 -0.012010 0.010870 -0.005498 5.39753 8.83855 14.23847 -0.022402 0.014652 0.016953 4.78044 5.62336 16.48564 -0.012010 0.010870 -0.005498 1.79229 3.88826 14.23847 -0.022402 0.014652 0.016953 1.90394 5.16211 16.69474 -0.027618 0.044404 -0.026498 4.86146 4.65350 13.82447 -0.045114 -0.071042 -0.044017 5.50918 0.21181 16.69474 -0.027618 0.044404 -0.026498 1.25622 9.60379 13.82447 -0.045114 -0.071042 -0.044017 0.52555 7.75673 15.87619 0.005721 -0.080197 -0.097377 6.65313 1.92515 14.66358 0.062723 -0.053869 0.143819 4.13078 2.80644 15.87619 0.005721 -0.080197 -0.097377 3.04790 6.87545 14.66358 0.062723 -0.053869 0.143819 1.26278 0.62631 20.60282 -0.004686 -0.024553 0.045291 1.31267 7.89864 21.95000 0.026350 0.014544 -0.013717 4.86802 5.57661 20.60282 -0.004686 -0.024553 0.045291 4.91791 2.94834 21.95000 0.026350 0.014544 -0.013717 1.77608 5.44296 20.78421 -0.030488 -0.019622 0.006128 1.94456 2.83677 22.09059 -0.074573 0.071931 -0.032891 5.38132 0.49267 20.78421 -0.030488 -0.019622 0.006128 5.54979 7.78707 22.09059 -0.074573 0.071931 -0.032891 3.46972 5.08238 23.12918 -0.026062 0.054815 -0.000616 3.27591 3.26992 19.42642 -0.060259 0.055968 0.044700 7.07495 0.13208 23.12918 -0.026062 0.054815 -0.000616 6.88115 8.22022 19.42642 -0.060259 0.055968 0.044700 0.94305 1.34344 17.15271 -0.005386 0.019954 0.015898 5.71146 8.32300 13.39761 0.020954 -0.043035 -0.014497 4.54828 6.29373 17.15271 -0.005386 0.019954 0.015898 2.10622 3.37270 13.39761 0.020954 -0.043035 -0.014497 1.87491 0.12162 16.88565 -0.002350 -0.002108 0.011628 4.70964 9.51153 13.97417 -0.008609 -0.007581 0.009002 5.48014 5.07192 16.88565 -0.002350 -0.002108 0.011628 1.10440 4.56124 13.97417 -0.008609 -0.007581 0.009002 1.20327 4.52970 16.44756 0.012279 0.013470 -0.012623 5.71905 5.16236 13.87760 0.036767 0.005252 0.002780 4.80850 9.47999 16.44756 0.012279 0.013470 -0.012623 2.11381 0.21206 13.87760 0.036767 0.005252 0.002780 1.47902 6.04124 16.54234 0.029498 -0.025856 0.047667 4.96918 3.87481 13.19977 0.011475 0.073774 0.048093 5.08425 1.09095 16.54234 0.029498 -0.025856 0.047667 1.36395 8.82510 13.19977 0.011475 0.073774 0.048093 1.43831 7.87524 15.51610 -0.042402 -0.002816 0.023295 6.06735 2.02895 13.80941 -0.028450 0.018474 -0.095418 5.04354 2.92495 15.51610 -0.042402 -0.002816 0.023295 2.46211 6.97924 13.80941 -0.028450 0.018474 -0.095418 0.16697 7.06521 15.18086 0.019151 0.046024 0.035833 0.27017 2.42338 14.48282 0.019319 0.001956 -0.034776 3.77221 2.11492 15.18086 0.019151 0.046024 0.035833 3.87541 7.37368 14.48282 0.019319 0.001956 -0.034776 1.08999 1.22473 19.80546 -0.020629 -0.007232 -0.016745 1.24914 6.94978 21.66668 0.000089 0.005671 -0.000955 4.69523 6.17503 19.80546 -0.020629 -0.007232 -0.016745 4.85438 1.99949 21.66668 0.000089 0.005671 -0.000955 2.09382 0.11245 20.39542 -0.019914 -0.014978 0.010248 2.13774 8.19279 21.45850 -0.027984 0.017793 0.014614 5.69906 5.06275 20.39542 -0.019914 -0.014978 0.010248 5.74298 3.24249 21.45850 -0.027984 0.017793 0.014614 0.97284 4.87718 20.55827 0.006663 0.024302 -0.019246 1.05630 3.24346 22.02893 0.083606 -0.050588 -0.067436 4.57807 -0.07311 20.55827 0.006663 0.024302 -0.019246 4.66154 8.19376 22.02893 0.083606 -0.050588 -0.067436 1.93011 6.05002 19.97986 -0.005893 -0.003391 -0.003089 1.79699 1.96780 21.62009 0.016393 -0.034017 -0.009458 5.53534 1.09973 19.97986 -0.005893 -0.003391 -0.003089 5.40223 6.91810 21.62009 0.016393 -0.034017 -0.009458 2.68280 5.54819 23.46083 0.033539 0.004543 0.011351 2.44962 3.11953 18.90591 0.027141 -0.017084 0.006934 6.28803 0.59790 23.46083 0.033539 0.004543 0.011351 6.05485 8.06983 18.90591 0.027141 -0.017084 0.006934 0.11624 -0.52091 23.80476 -0.007460 -0.019404 0.026567 0.45892 7.90160 18.92542 0.052840 -0.032516 -0.054230 3.72147 4.42938 23.80476 -0.007460 -0.019404 0.026567 4.06416 2.95130 18.92542 0.052840 -0.032516 -0.054230 ----------------------------------------------------------------------------------- total drift: 0.002119 -0.000536 0.003934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6576985133 eV energy without entropy= -504.6536679155 energy(sigma->0) = -504.65568321 d Force = 0.6038138E-03[-0.904E-04, 0.130E-02] d Energy = 0.6147386E-03-0.109E-04 d Force =-0.6729088E+01[-0.670E+01,-0.675E+01] d Ewald =-0.6729122E+01 0.336E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4233629E-03 (-0.1002837E+00) number of electron 320.0000015 magnetization augmentation part 24.2863064 magnetization free energy = -0.499360460437E+03 energy without entropy= -0.499356776393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1805942E-02 (-0.2028539E-02) number of electron 320.0000015 magnetization augmentation part 24.2860721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.499362266379E+03 energy without entropy= -0.499358454895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1133021E-03 (-0.3803436E-04) number of electron 320.0000015 magnetization augmentation part 24.2865846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 1.0667 1.6454 free energy = -0.499362153076E+03 energy without entropy= -0.499358479055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1994872E-04 (-0.2429270E-04) number of electron 320.0000015 magnetization augmentation part 24.2859455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.1223 1.0011 1.0011 free energy = -0.499362133128E+03 energy without entropy= -0.499358202172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3040608E-05 (-0.4832320E-05) number of electron 320.0000015 magnetization augmentation part 24.2859455 magnetization free energy = -0.499362136168E+03 energy without entropy= -0.499358521366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5693 2 -41.5693 3 -44.6573 4 -44.6573 5-100.0137 6 -95.9376 7-100.0137 8 -95.9376 9 -79.7953 10 -75.5988 11 -79.7953 12 -75.5988 13 -80.0592 14 -75.2163 15 -80.0592 16 -75.2163 17 -79.3550 18 -76.0836 19 -79.3550 20 -76.0836 21 -79.6814 22 -75.8635 23 -79.6814 24 -75.8635 25 -78.4598 26 -77.0360 27 -78.4598 28 -77.0360 29 -78.4653 30 -76.5575 31 -78.4653 32 -76.5575 33 -77.4887 34 -77.2624 35 -77.4887 36 -77.2624 37 -80.7356 38 -80.7367 39 -80.7356 40 -80.7367 41 -80.6455 42 -80.8297 43 -80.6455 44 -80.8297 45 -81.7461 46 -79.9285 47 -81.7461 48 -79.9285 49 -42.3966 50 -39.4413 51 -42.3966 52 -39.4413 53 -42.2381 54 -40.3355 55 -42.2381 56 -40.3355 57 -42.3362 58 -39.8059 59 -42.3362 60 -39.8059 61 -41.9388 62 -39.6482 63 -41.9388 64 -39.6482 65 -41.2690 66 -39.6361 67 -41.2690 68 -39.6361 69 -39.9602 70 -40.9980 71 -39.9602 72 -40.9980 73 -43.6228 74 -44.2416 75 -43.6228 76 -44.2416 77 -44.0383 78 -43.9992 79 -44.0383 80 -43.9992 81 -43.7927 82 -44.7657 83 -43.7927 84 -44.7657 85 -43.4660 86 -44.0086 87 -43.4660 88 -44.0086 89 -45.6261 90 -43.2843 91 -45.6261 92 -43.2843 93 -45.5417 94 -43.2421 95 -45.5417 96 -43.2421 E-fermi : -1.7509 XC(G=0): -4.2735 alpha+bet : -3.1374 Fermi energy: -1.7508952184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4542 2.00000 2 -28.4363 2.00000 3 -26.4541 2.00000 4 -26.4454 2.00000 5 -25.7276 2.00000 6 -25.6499 2.00000 7 -25.5422 2.00000 8 -25.4847 2.00000 9 -25.4017 2.00000 10 -25.2086 2.00000 11 -25.0731 2.00000 12 -25.0612 2.00000 13 -24.6119 2.00000 14 -24.6108 2.00000 15 -24.3412 2.00000 16 -24.3193 2.00000 17 -24.2990 2.00000 18 -24.2936 2.00000 19 -24.2788 2.00000 20 -24.2626 2.00000 21 -24.0885 2.00000 22 -23.9744 2.00000 23 -23.2647 2.00000 24 -23.2369 2.00000 25 -23.1544 2.00000 26 -23.1495 2.00000 27 -22.1074 2.00000 28 -22.1055 2.00000 29 -21.7793 2.00000 30 -21.7749 2.00000 31 -21.5693 2.00000 32 -21.4882 2.00000 33 -21.2100 2.00000 34 -21.1078 2.00000 35 -20.2831 2.00000 36 -20.2254 2.00000 37 -20.2071 2.00000 38 -20.1745 2.00000 39 -19.9962 2.00000 40 -19.9277 2.00000 41 -14.7820 2.00000 42 -14.3681 2.00000 43 -14.3126 2.00000 44 -14.3007 2.00000 45 -13.8189 2.00000 46 -13.6909 2.00000 47 -13.3893 2.00000 48 -13.2423 2.00000 49 -13.0636 2.00000 50 -12.9796 2.00000 51 -12.9281 2.00000 52 -12.8062 2.00000 53 -12.7339 2.00000 54 -12.6225 2.00000 55 -12.0425 2.00000 56 -11.8356 2.00000 57 -11.6658 2.00000 58 -11.5640 2.00000 59 -11.5364 2.00000 60 -11.3807 2.00000 61 -11.3232 2.00000 62 -11.1493 2.00000 63 -10.9848 2.00000 64 -10.8903 2.00000 65 -10.8031 2.00000 66 -10.7747 2.00000 67 -10.6875 2.00000 68 -10.6095 2.00000 69 -10.5222 2.00000 70 -10.4936 2.00000 71 -10.3817 2.00000 72 -10.1978 2.00000 73 -10.1120 2.00000 74 -10.0299 2.00000 75 -10.0242 2.00000 76 -9.9753 2.00000 77 -9.9128 2.00000 78 -9.7407 2.00000 79 -9.7261 2.00000 80 -9.7250 2.00000 81 -9.6657 2.00000 82 -9.5981 2.00000 83 -9.5271 2.00000 84 -9.3786 2.00000 85 -9.1370 2.00000 86 -8.8376 2.00000 87 -8.6647 2.00000 88 -8.6549 2.00000 89 -8.5403 2.00000 90 -8.4381 2.00000 91 -8.4373 2.00000 92 -8.3868 2.00000 93 -8.3810 2.00000 94 -8.3176 2.00000 95 -8.1464 2.00000 96 -8.1135 2.00000 97 -8.0868 2.00000 98 -8.0140 2.00000 99 -7.9727 2.00000 100 -7.9355 2.00000 101 -7.9201 2.00000 102 -7.8802 2.00000 103 -7.8262 2.00000 104 -7.7978 2.00000 105 -7.7856 2.00000 106 -7.7731 2.00000 107 -7.7071 2.00000 108 -7.6768 2.00000 109 -7.6754 2.00000 110 -7.6164 2.00000 111 -7.5816 2.00000 112 -7.4573 2.00000 113 -7.4146 2.00000 114 -7.2463 2.00000 115 -7.0466 2.00000 116 -6.8761 2.00000 117 -6.8195 2.00000 118 -6.7451 2.00000 119 -6.7137 2.00000 120 -6.7046 2.00000 121 -6.6593 2.00000 122 -6.6331 2.00000 123 -6.4199 2.00000 124 -6.4174 2.00000 125 -6.2499 2.00000 126 -6.2398 2.00000 127 -6.1366 2.00000 128 -6.1342 2.00000 129 -6.0955 2.00000 130 -5.9804 2.00000 131 -5.9727 2.00000 132 -5.9245 2.00000 133 -5.3362 2.00000 134 -5.3113 2.00000 135 -5.2748 2.00000 136 -5.1963 2.00000 137 -4.9810 2.00000 138 -4.9265 2.00000 139 -4.8087 2.00000 140 -4.6923 2.00000 141 -4.4730 2.00000 142 -4.4264 2.00000 143 -4.3429 2.00000 144 -4.2223 2.00000 145 -4.1904 2.00000 146 -4.0800 2.00000 147 -3.8602 2.00000 148 -3.8406 2.00000 149 -3.7121 2.00000 150 -3.7068 2.00000 151 -3.6054 2.00000 152 -3.5848 2.00000 153 -3.4628 2.00000 154 -3.3534 2.00000 155 -2.3809 2.00000 156 -2.3217 2.00000 157 -2.1624 2.00000 158 -2.0621 2.00000 159 -1.8532 1.99618 160 -1.8248 1.96339 161 -1.6973 0.12985 162 -0.5002 0.00000 163 -0.0654 0.00000 164 0.1661 0.00000 165 0.7226 0.00000 166 1.0881 0.00000 167 1.4410 0.00000 168 1.7040 0.00000 169 1.8336 0.00000 170 1.9065 0.00000 171 1.9683 0.00000 172 2.1509 0.00000 173 2.4286 0.00000 174 2.4841 0.00000 175 2.7055 0.00000 176 2.7087 0.00000 177 2.8198 0.00000 178 2.8853 0.00000 179 2.9143 0.00000 180 2.9912 0.00000 181 2.9916 0.00000 182 3.0852 0.00000 183 3.1573 0.00000 184 3.2085 0.00000 185 3.2599 0.00000 186 3.4663 0.00000 187 3.5019 0.00000 188 3.6939 0.00000 189 3.6965 0.00000 190 3.7740 0.00000 191 3.8523 0.00000 192 3.9418 0.00000 193 4.0074 0.00000 194 4.1459 0.00000 195 4.1776 0.00000 196 4.2119 0.00000 197 4.3223 0.00000 198 4.3497 0.00000 199 4.4762 0.00000 200 4.4899 0.00000 201 4.6796 0.00000 202 4.7712 0.00000 203 4.8925 0.00000 204 4.9636 0.00000 205 5.0734 0.00000 206 5.1652 0.00000 207 5.1963 0.00000 208 5.2433 0.00000 209 5.2662 0.00000 210 5.3355 0.00000 211 5.3748 0.00000 212 5.4310 0.00000 213 5.5209 0.00000 214 5.5763 0.00000 215 5.6489 0.00000 216 5.6565 0.00000 217 5.7264 0.00000 218 5.7740 0.00000 219 5.7901 0.00000 220 5.8829 0.00000 221 5.9217 0.00000 222 5.9399 0.00000 223 5.9435 0.00000 224 6.0597 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4474 2.00000 2 -28.4384 2.00000 3 -26.4517 2.00000 4 -26.4473 2.00000 5 -25.7111 2.00000 6 -25.6726 2.00000 7 -25.5308 2.00000 8 -25.5015 2.00000 9 -25.3549 2.00000 10 -25.2565 2.00000 11 -25.0823 2.00000 12 -25.0757 2.00000 13 -24.6691 2.00000 14 -24.6579 2.00000 15 -24.3610 2.00000 16 -24.3494 2.00000 17 -24.3348 2.00000 18 -24.3239 2.00000 19 -24.1627 2.00000 20 -24.1316 2.00000 21 -24.0558 2.00000 22 -23.9771 2.00000 23 -23.2605 2.00000 24 -23.2468 2.00000 25 -23.1514 2.00000 26 -23.1494 2.00000 27 -22.1038 2.00000 28 -22.1025 2.00000 29 -21.8071 2.00000 30 -21.8066 2.00000 31 -21.5254 2.00000 32 -21.4846 2.00000 33 -21.1784 2.00000 34 -21.1299 2.00000 35 -20.2668 2.00000 36 -20.2333 2.00000 37 -20.2086 2.00000 38 -20.1970 2.00000 39 -19.9738 2.00000 40 -19.9395 2.00000 41 -14.7682 2.00000 42 -14.5889 2.00000 43 -14.3151 2.00000 44 -14.3056 2.00000 45 -13.8225 2.00000 46 -13.7409 2.00000 47 -13.3168 2.00000 48 -13.2741 2.00000 49 -13.0962 2.00000 50 -13.0375 2.00000 51 -12.9637 2.00000 52 -12.8986 2.00000 53 -12.6786 2.00000 54 -12.5191 2.00000 55 -11.9593 2.00000 56 -11.8971 2.00000 57 -11.5564 2.00000 58 -11.4995 2.00000 59 -11.3985 2.00000 60 -11.2900 2.00000 61 -11.2386 2.00000 62 -11.1471 2.00000 63 -10.9431 2.00000 64 -10.8940 2.00000 65 -10.7705 2.00000 66 -10.7046 2.00000 67 -10.6990 2.00000 68 -10.6926 2.00000 69 -10.5641 2.00000 70 -10.5456 2.00000 71 -10.2828 2.00000 72 -10.1754 2.00000 73 -10.1287 2.00000 74 -10.0303 2.00000 75 -9.9954 2.00000 76 -9.9497 2.00000 77 -9.9254 2.00000 78 -9.9034 2.00000 79 -9.7118 2.00000 80 -9.6958 2.00000 81 -9.6640 2.00000 82 -9.5860 2.00000 83 -9.4791 2.00000 84 -9.3738 2.00000 85 -9.0676 2.00000 86 -8.8316 2.00000 87 -8.7744 2.00000 88 -8.6761 2.00000 89 -8.5410 2.00000 90 -8.4620 2.00000 91 -8.4444 2.00000 92 -8.4358 2.00000 93 -8.2974 2.00000 94 -8.2690 2.00000 95 -8.1225 2.00000 96 -8.0873 2.00000 97 -8.0656 2.00000 98 -8.0522 2.00000 99 -8.0426 2.00000 100 -8.0160 2.00000 101 -7.9736 2.00000 102 -7.9667 2.00000 103 -7.8856 2.00000 104 -7.8405 2.00000 105 -7.7617 2.00000 106 -7.7270 2.00000 107 -7.6764 2.00000 108 -7.6474 2.00000 109 -7.6136 2.00000 110 -7.5905 2.00000 111 -7.5719 2.00000 112 -7.4629 2.00000 113 -7.4149 2.00000 114 -7.3920 2.00000 115 -6.9817 2.00000 116 -6.9451 2.00000 117 -6.8049 2.00000 118 -6.7704 2.00000 119 -6.7236 2.00000 120 -6.7231 2.00000 121 -6.6340 2.00000 122 -6.5857 2.00000 123 -6.3538 2.00000 124 -6.3209 2.00000 125 -6.2697 2.00000 126 -6.2659 2.00000 127 -6.2184 2.00000 128 -6.1202 2.00000 129 -6.0905 2.00000 130 -6.0865 2.00000 131 -6.0322 2.00000 132 -6.0052 2.00000 133 -5.3555 2.00000 134 -5.3192 2.00000 135 -5.2788 2.00000 136 -5.2054 2.00000 137 -4.9592 2.00000 138 -4.9257 2.00000 139 -4.7964 2.00000 140 -4.7405 2.00000 141 -4.4561 2.00000 142 -4.4464 2.00000 143 -4.2849 2.00000 144 -4.2384 2.00000 145 -4.1949 2.00000 146 -4.1543 2.00000 147 -3.8689 2.00000 148 -3.8627 2.00000 149 -3.6922 2.00000 150 -3.6810 2.00000 151 -3.6096 2.00000 152 -3.6081 2.00000 153 -3.4242 2.00000 154 -3.3699 2.00000 155 -2.3542 2.00000 156 -2.3261 2.00000 157 -2.1339 2.00000 158 -2.0844 2.00000 159 -1.8529 1.99610 160 -1.8392 1.98752 161 -1.3444 0.00000 162 -0.6051 0.00000 163 0.1618 0.00000 164 0.2323 0.00000 165 0.5469 0.00000 166 0.9891 0.00000 167 1.3259 0.00000 168 1.5151 0.00000 169 1.6867 0.00000 170 1.8097 0.00000 171 2.1159 0.00000 172 2.2764 0.00000 173 2.4066 0.00000 174 2.4545 0.00000 175 2.5956 0.00000 176 2.6922 0.00000 177 2.7379 0.00000 178 2.8865 0.00000 179 3.0418 0.00000 180 3.0963 0.00000 181 3.1549 0.00000 182 3.1742 0.00000 183 3.2960 0.00000 184 3.3222 0.00000 185 3.3360 0.00000 186 3.4252 0.00000 187 3.4466 0.00000 188 3.6525 0.00000 189 3.7349 0.00000 190 3.7792 0.00000 191 3.8681 0.00000 192 4.0396 0.00000 193 4.0518 0.00000 194 4.1400 0.00000 195 4.1498 0.00000 196 4.3763 0.00000 197 4.4396 0.00000 198 4.5188 0.00000 199 4.5484 0.00000 200 4.6505 0.00000 201 4.7418 0.00000 202 4.7496 0.00000 203 4.8226 0.00000 204 4.8986 0.00000 205 4.9076 0.00000 206 4.9963 0.00000 207 5.0722 0.00000 208 5.1583 0.00000 209 5.1813 0.00000 210 5.3678 0.00000 211 5.3826 0.00000 212 5.4489 0.00000 213 5.4783 0.00000 214 5.5236 0.00000 215 5.5988 0.00000 216 5.6038 0.00000 217 5.6610 0.00000 218 5.7849 0.00000 219 5.7949 0.00000 220 5.8468 0.00000 221 5.9336 0.00000 222 5.9344 0.00000 223 5.9962 0.00000 224 6.0068 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4453 2.00000 2 -28.4453 2.00000 3 -26.4497 2.00000 4 -26.4497 2.00000 5 -25.6830 2.00000 6 -25.6830 2.00000 7 -25.5559 2.00000 8 -25.5559 2.00000 9 -25.2396 2.00000 10 -25.2396 2.00000 11 -25.1000 2.00000 12 -25.1000 2.00000 13 -24.6110 2.00000 14 -24.6110 2.00000 15 -24.3304 2.00000 16 -24.3304 2.00000 17 -24.2949 2.00000 18 -24.2949 2.00000 19 -24.2738 2.00000 20 -24.2738 2.00000 21 -24.0256 2.00000 22 -24.0256 2.00000 23 -23.2515 2.00000 24 -23.2515 2.00000 25 -23.1519 2.00000 26 -23.1519 2.00000 27 -22.1066 2.00000 28 -22.1066 2.00000 29 -21.7781 2.00000 30 -21.7781 2.00000 31 -21.5271 2.00000 32 -21.5271 2.00000 33 -21.1626 2.00000 34 -21.1626 2.00000 35 -20.2509 2.00000 36 -20.2509 2.00000 37 -20.1898 2.00000 38 -20.1898 2.00000 39 -19.9631 2.00000 40 -19.9631 2.00000 41 -14.6285 2.00000 42 -14.6285 2.00000 43 -14.3112 2.00000 44 -14.3112 2.00000 45 -13.5726 2.00000 46 -13.5726 2.00000 47 -13.4178 2.00000 48 -13.4178 2.00000 49 -13.0199 2.00000 50 -13.0199 2.00000 51 -12.8866 2.00000 52 -12.8866 2.00000 53 -12.7465 2.00000 54 -12.7465 2.00000 55 -11.8591 2.00000 56 -11.8591 2.00000 57 -11.5954 2.00000 58 -11.5954 2.00000 59 -11.4388 2.00000 60 -11.4388 2.00000 61 -11.2997 2.00000 62 -11.2997 2.00000 63 -10.8873 2.00000 64 -10.8873 2.00000 65 -10.7567 2.00000 66 -10.7567 2.00000 67 -10.6939 2.00000 68 -10.6939 2.00000 69 -10.6392 2.00000 70 -10.6392 2.00000 71 -10.2510 2.00000 72 -10.2510 2.00000 73 -10.0383 2.00000 74 -10.0383 2.00000 75 -9.9554 2.00000 76 -9.9554 2.00000 77 -9.8134 2.00000 78 -9.8134 2.00000 79 -9.7336 2.00000 80 -9.7336 2.00000 81 -9.6469 2.00000 82 -9.6469 2.00000 83 -9.4831 2.00000 84 -9.4831 2.00000 85 -8.9340 2.00000 86 -8.9340 2.00000 87 -8.6601 2.00000 88 -8.6601 2.00000 89 -8.5088 2.00000 90 -8.5088 2.00000 91 -8.4069 2.00000 92 -8.4069 2.00000 93 -8.3791 2.00000 94 -8.3791 2.00000 95 -8.1213 2.00000 96 -8.1213 2.00000 97 -8.0383 2.00000 98 -8.0383 2.00000 99 -7.9940 2.00000 100 -7.9940 2.00000 101 -7.9182 2.00000 102 -7.9182 2.00000 103 -7.8101 2.00000 104 -7.8101 2.00000 105 -7.7399 2.00000 106 -7.7399 2.00000 107 -7.6792 2.00000 108 -7.6792 2.00000 109 -7.6042 2.00000 110 -7.6042 2.00000 111 -7.4734 2.00000 112 -7.4734 2.00000 113 -7.3889 2.00000 114 -7.3889 2.00000 115 -7.0230 2.00000 116 -7.0230 2.00000 117 -6.8120 2.00000 118 -6.8120 2.00000 119 -6.7566 2.00000 120 -6.7566 2.00000 121 -6.5939 2.00000 122 -6.5939 2.00000 123 -6.3793 2.00000 124 -6.3793 2.00000 125 -6.2114 2.00000 126 -6.2114 2.00000 127 -6.1267 2.00000 128 -6.1267 2.00000 129 -6.0707 2.00000 130 -6.0707 2.00000 131 -5.9561 2.00000 132 -5.9561 2.00000 133 -5.2878 2.00000 134 -5.2878 2.00000 135 -5.2445 2.00000 136 -5.2445 2.00000 137 -4.9633 2.00000 138 -4.9633 2.00000 139 -4.7434 2.00000 140 -4.7434 2.00000 141 -4.4386 2.00000 142 -4.4386 2.00000 143 -4.2611 2.00000 144 -4.2611 2.00000 145 -4.1830 2.00000 146 -4.1830 2.00000 147 -3.8612 2.00000 148 -3.8612 2.00000 149 -3.6780 2.00000 150 -3.6780 2.00000 151 -3.6296 2.00000 152 -3.6296 2.00000 153 -3.3998 2.00000 154 -3.3998 2.00000 155 -2.3439 2.00000 156 -2.3439 2.00000 157 -2.1121 2.00000 158 -2.1121 2.00000 159 -1.8437 1.99131 160 -1.8437 1.99131 161 -1.2862 0.00000 162 -1.2862 0.00000 163 0.3089 0.00000 164 0.3089 0.00000 165 1.1263 0.00000 166 1.1263 0.00000 167 1.3116 0.00000 168 1.3116 0.00000 169 1.7500 0.00000 170 1.7500 0.00000 171 2.0320 0.00000 172 2.0320 0.00000 173 2.4386 0.00000 174 2.4386 0.00000 175 2.6445 0.00000 176 2.6445 0.00000 177 2.8937 0.00000 178 2.8937 0.00000 179 3.0361 0.00000 180 3.0361 0.00000 181 3.1185 0.00000 182 3.1185 0.00000 183 3.2666 0.00000 184 3.2666 0.00000 185 3.2942 0.00000 186 3.2942 0.00000 187 3.5540 0.00000 188 3.5540 0.00000 189 3.7058 0.00000 190 3.7058 0.00000 191 3.9330 0.00000 192 3.9330 0.00000 193 4.2254 0.00000 194 4.2254 0.00000 195 4.3307 0.00000 196 4.3307 0.00000 197 4.4630 0.00000 198 4.4630 0.00000 199 4.5703 0.00000 200 4.5703 0.00000 201 4.7179 0.00000 202 4.7179 0.00000 203 4.8618 0.00000 204 4.8618 0.00000 205 4.9404 0.00000 206 4.9404 0.00000 207 5.0734 0.00000 208 5.0734 0.00000 209 5.1351 0.00000 210 5.1351 0.00000 211 5.3852 0.00000 212 5.3852 0.00000 213 5.4727 0.00000 214 5.4727 0.00000 215 5.5693 0.00000 216 5.5693 0.00000 217 5.6747 0.00000 218 5.6747 0.00000 219 5.7359 0.00000 220 5.7359 0.00000 221 5.8309 0.00000 222 5.8309 0.00000 223 5.9099 0.00000 224 5.9099 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4435 2.00000 2 -28.4424 2.00000 3 -26.4496 2.00000 4 -26.4493 2.00000 5 -25.6809 2.00000 6 -25.6679 2.00000 7 -25.5750 2.00000 8 -25.5643 2.00000 9 -25.2419 2.00000 10 -25.2168 2.00000 11 -25.1507 2.00000 12 -25.0807 2.00000 13 -24.6752 2.00000 14 -24.6674 2.00000 15 -24.3573 2.00000 16 -24.3514 2.00000 17 -24.3298 2.00000 18 -24.3288 2.00000 19 -24.1587 2.00000 20 -24.1373 2.00000 21 -24.0334 2.00000 22 -23.9912 2.00000 23 -23.2599 2.00000 24 -23.2466 2.00000 25 -23.1513 2.00000 26 -23.1504 2.00000 27 -22.1038 2.00000 28 -22.1026 2.00000 29 -21.8153 2.00000 30 -21.8032 2.00000 31 -21.5160 2.00000 32 -21.4825 2.00000 33 -21.1849 2.00000 34 -21.1299 2.00000 35 -20.2685 2.00000 36 -20.2349 2.00000 37 -20.2047 2.00000 38 -20.1979 2.00000 39 -19.9783 2.00000 40 -19.9346 2.00000 41 -14.7027 2.00000 42 -14.6932 2.00000 43 -14.3188 2.00000 44 -14.3039 2.00000 45 -13.6923 2.00000 46 -13.6527 2.00000 47 -13.3954 2.00000 48 -13.3754 2.00000 49 -13.0944 2.00000 50 -13.0775 2.00000 51 -12.9539 2.00000 52 -12.9292 2.00000 53 -12.6930 2.00000 54 -12.5392 2.00000 55 -11.8310 2.00000 56 -11.7151 2.00000 57 -11.6410 2.00000 58 -11.6105 2.00000 59 -11.4023 2.00000 60 -11.3156 2.00000 61 -11.2598 2.00000 62 -11.0952 2.00000 63 -10.9451 2.00000 64 -10.8768 2.00000 65 -10.7879 2.00000 66 -10.7345 2.00000 67 -10.7323 2.00000 68 -10.6925 2.00000 69 -10.6072 2.00000 70 -10.5234 2.00000 71 -10.2147 2.00000 72 -10.1717 2.00000 73 -10.0805 2.00000 74 -10.0616 2.00000 75 -10.0031 2.00000 76 -9.9243 2.00000 77 -9.9151 2.00000 78 -9.9008 2.00000 79 -9.7009 2.00000 80 -9.6821 2.00000 81 -9.6516 2.00000 82 -9.6190 2.00000 83 -9.4543 2.00000 84 -9.4411 2.00000 85 -9.0005 2.00000 86 -8.9665 2.00000 87 -8.7591 2.00000 88 -8.6799 2.00000 89 -8.5533 2.00000 90 -8.5249 2.00000 91 -8.4623 2.00000 92 -8.4137 2.00000 93 -8.2782 2.00000 94 -8.2578 2.00000 95 -8.1437 2.00000 96 -8.1007 2.00000 97 -8.0798 2.00000 98 -8.0741 2.00000 99 -8.0233 2.00000 100 -7.9843 2.00000 101 -7.9444 2.00000 102 -7.9386 2.00000 103 -7.8429 2.00000 104 -7.8008 2.00000 105 -7.7872 2.00000 106 -7.7409 2.00000 107 -7.6853 2.00000 108 -7.6137 2.00000 109 -7.6111 2.00000 110 -7.5808 2.00000 111 -7.4888 2.00000 112 -7.4659 2.00000 113 -7.3982 2.00000 114 -7.3572 2.00000 115 -7.0933 2.00000 116 -6.9649 2.00000 117 -6.9070 2.00000 118 -6.7918 2.00000 119 -6.7564 2.00000 120 -6.6770 2.00000 121 -6.6054 2.00000 122 -6.5588 2.00000 123 -6.3989 2.00000 124 -6.3127 2.00000 125 -6.2683 2.00000 126 -6.2277 2.00000 127 -6.2026 2.00000 128 -6.1474 2.00000 129 -6.0990 2.00000 130 -6.0737 2.00000 131 -6.0231 2.00000 132 -6.0121 2.00000 133 -5.3792 2.00000 134 -5.2957 2.00000 135 -5.2692 2.00000 136 -5.1739 2.00000 137 -4.9562 2.00000 138 -4.9159 2.00000 139 -4.7973 2.00000 140 -4.7798 2.00000 141 -4.4890 2.00000 142 -4.3857 2.00000 143 -4.3117 2.00000 144 -4.2503 2.00000 145 -4.1817 2.00000 146 -4.1476 2.00000 147 -3.8689 2.00000 148 -3.8557 2.00000 149 -3.7288 2.00000 150 -3.6514 2.00000 151 -3.6291 2.00000 152 -3.6149 2.00000 153 -3.4054 2.00000 154 -3.3692 2.00000 155 -2.3697 2.00000 156 -2.3207 2.00000 157 -2.1400 2.00000 158 -2.0723 2.00000 159 -1.8509 1.99533 160 -1.8369 1.98503 161 -1.0609 0.00000 162 -0.9461 0.00000 163 0.0249 0.00000 164 0.0979 0.00000 165 0.7941 0.00000 166 1.0002 0.00000 167 1.4900 0.00000 168 1.5502 0.00000 169 1.9013 0.00000 170 1.9031 0.00000 171 2.0350 0.00000 172 2.1110 0.00000 173 2.4968 0.00000 174 2.5091 0.00000 175 2.6022 0.00000 176 2.7046 0.00000 177 2.8039 0.00000 178 2.8076 0.00000 179 2.9675 0.00000 180 3.0468 0.00000 181 3.1471 0.00000 182 3.1560 0.00000 183 3.2051 0.00000 184 3.2603 0.00000 185 3.3160 0.00000 186 3.3486 0.00000 187 3.6185 0.00000 188 3.6360 0.00000 189 3.6656 0.00000 190 3.6835 0.00000 191 3.8205 0.00000 192 3.8246 0.00000 193 4.1056 0.00000 194 4.1394 0.00000 195 4.2980 0.00000 196 4.3140 0.00000 197 4.4102 0.00000 198 4.4479 0.00000 199 4.5797 0.00000 200 4.6578 0.00000 201 4.7291 0.00000 202 4.8231 0.00000 203 4.8432 0.00000 204 4.9338 0.00000 205 4.9404 0.00000 206 4.9806 0.00000 207 5.0354 0.00000 208 5.1890 0.00000 209 5.1987 0.00000 210 5.3287 0.00000 211 5.4063 0.00000 212 5.4211 0.00000 213 5.4622 0.00000 214 5.5222 0.00000 215 5.6042 0.00000 216 5.6329 0.00000 217 5.7019 0.00000 218 5.7025 0.00000 219 5.7527 0.00000 220 5.7805 0.00000 221 5.8545 0.00000 222 5.8754 0.00000 223 5.9754 0.00000 224 6.0092 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.004 0.012 -0.006 -0.007 0.025 -0.012 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.006 -0.001 0.001 6.913 -0.001 0.002 10.346 -0.002 -0.007 10.349 -0.001 -0.001 14.568 -0.001 -0.002 0.007 0.025 -0.001 10.349 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.000 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.003 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.011 -0.043 0.017 -0.002 0.005 -0.003 0.009 0.019 -0.011 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.007 -0.001 -0.001 -0.016 -0.043 0.001 0.010 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.017 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.019 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.003 0.003 0.012 -0.011 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.024 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289160 Edisp (eV): -5.29849 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78804.57660 79081.88328-85647.96463 -359.44683 424.93348 234.01483 Hartree 83563.08849 83862.53343-77919.87005 -161.58152 206.16564 154.35910 E(xc) -1470.23739 -1470.07991 -1473.54194 -0.91791 1.13983 0.50775 Local ************************159203.16431 477.90845 -585.01399 -377.71475 n-local -843.39902 -835.98962 -855.42193 -3.07783 1.38545 0.83196 augment 206.29343 209.70059 219.93343 2.77412 -3.04900 -0.56243 Kinetic 6055.83879 6090.81019 6263.57102 44.44741 -45.35560 -11.64753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72149 -6.62365 -5.81699 0.04759 0.01943 -0.00578 ------------------------------------------------------------------------------------- Total 3.19949 -1.57175 -3.20812 0.15348 0.22525 -0.21686 in kB 2.76180 -1.35674 -2.76926 0.13248 0.19444 -0.18719 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.154E+01 0.146E+03 -.277E+01 -.114E+01 -.147E+03 -.620E+00 -.418E+00 0.146E+01 0.329E-03 -.520E-04 0.405E-02 0.342E+01 0.154E+01 0.146E+03 -.277E+01 -.114E+01 -.147E+03 -.620E+00 -.418E+00 0.146E+01 0.329E-03 -.520E-04 0.405E-02 0.457E+00 -.645E+00 -.276E+03 -.717E+00 0.116E+00 0.275E+03 0.250E+00 0.550E+00 0.111E+01 0.969E-04 -.211E-05 0.156E-02 0.457E+00 -.645E+00 -.276E+03 -.717E+00 0.116E+00 0.275E+03 0.250E+00 0.550E+00 0.111E+01 0.969E-04 -.211E-05 0.156E-02 -.983E+01 -.831E+01 -.291E+03 0.824E+01 0.979E+01 0.285E+03 0.161E+01 -.158E+01 0.572E+01 0.795E-03 0.352E-04 0.122E-01 0.716E+01 0.471E+01 0.992E+03 -.853E+01 -.731E+01 -.999E+03 0.136E+01 0.253E+01 0.621E+01 -.162E-02 0.371E-03 0.119E-01 -.983E+01 -.831E+01 -.291E+03 0.824E+01 0.979E+01 0.285E+03 0.161E+01 -.158E+01 0.572E+01 0.795E-03 0.352E-04 0.122E-01 0.716E+01 0.471E+01 0.992E+03 -.853E+01 -.731E+01 -.999E+03 0.136E+01 0.253E+01 0.621E+01 -.162E-02 0.371E-03 0.119E-01 -.185E+03 0.106E+03 -.179E+03 0.220E+03 -.127E+03 0.168E+03 -.349E+02 0.213E+02 0.104E+02 -.477E-03 0.155E-02 0.124E-01 0.214E+03 -.148E+03 0.113E+04 -.247E+03 0.174E+03 -.114E+04 0.335E+02 -.266E+02 0.175E+02 -.234E-02 0.576E-03 0.399E-02 -.185E+03 0.106E+03 -.179E+03 0.220E+03 -.127E+03 0.168E+03 -.349E+02 0.213E+02 0.104E+02 -.477E-03 0.155E-02 0.124E-01 0.214E+03 -.148E+03 0.113E+04 -.247E+03 0.174E+03 -.114E+04 0.335E+02 -.266E+02 0.175E+02 -.234E-02 0.576E-03 0.399E-02 -.289E+02 -.922E+02 -.848E+03 0.325E+02 0.104E+03 0.879E+03 -.357E+01 -.114E+02 -.311E+02 0.121E-02 -.154E-03 0.111E-01 -.128E+02 0.232E+03 0.126E+04 0.154E+02 -.274E+03 -.129E+04 -.270E+01 0.418E+02 0.334E+02 0.205E-03 -.625E-03 0.169E-02 -.289E+02 -.922E+02 -.848E+03 0.325E+02 0.104E+03 0.879E+03 -.357E+01 -.114E+02 -.311E+02 0.121E-02 -.154E-03 0.111E-01 -.128E+02 0.232E+03 0.126E+04 0.154E+02 -.274E+03 -.129E+04 -.270E+01 0.418E+02 0.334E+02 0.205E-03 -.625E-03 0.169E-02 0.112E+02 -.194E+03 0.512E+02 -.143E+02 0.233E+03 -.837E+02 0.309E+01 -.392E+02 0.324E+02 0.108E-03 0.202E-02 0.150E-01 0.607E+02 0.988E+02 0.482E+03 -.658E+02 -.112E+03 -.453E+03 0.504E+01 0.131E+02 -.293E+02 -.890E-03 0.190E-04 0.156E-01 0.112E+02 -.194E+03 0.512E+02 -.143E+02 0.233E+03 -.837E+02 0.309E+01 -.392E+02 0.324E+02 0.108E-03 0.202E-02 0.150E-01 0.607E+02 0.988E+02 0.482E+03 -.658E+02 -.112E+03 -.453E+03 0.504E+01 0.131E+02 -.293E+02 -.890E-03 0.190E-04 0.156E-01 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.273E+02 0.622E+01 0.369E-03 0.950E-03 0.135E-01 -.234E+03 -.103E+03 0.104E+04 0.268E+03 0.123E+03 -.105E+04 -.343E+02 -.196E+02 0.749E+01 -.723E-03 0.108E-02 0.606E-02 0.173E+03 0.147E+03 -.255E+03 -.206E+03 -.175E+03 0.249E+03 0.337E+02 0.273E+02 0.622E+01 0.369E-03 0.950E-03 0.135E-01 -.234E+03 -.103E+03 0.104E+04 0.268E+03 0.123E+03 -.105E+04 -.343E+02 -.196E+02 0.749E+01 -.723E-03 0.108E-02 0.606E-02 -.969E+01 -.201E+02 0.209E+03 -.243E+01 0.183E+02 -.247E+03 0.121E+02 0.186E+01 0.371E+02 -.138E-02 -.870E-03 0.142E-01 0.159E+02 0.352E+02 0.591E+03 -.755E+01 -.465E+02 -.564E+03 -.842E+01 0.113E+02 -.266E+02 0.832E-03 -.212E-02 0.102E-01 -.969E+01 -.201E+02 0.209E+03 -.243E+01 0.183E+02 -.247E+03 0.121E+02 0.186E+01 0.371E+02 -.138E-02 -.870E-03 0.142E-01 0.159E+02 0.352E+02 0.591E+03 -.755E+01 -.465E+02 -.564E+03 -.842E+01 0.113E+02 -.266E+02 0.832E-03 -.212E-02 0.102E-01 -.388E+02 0.349E+02 0.821E+02 0.761E+02 -.414E+02 -.637E+02 -.373E+02 0.651E+01 -.185E+02 -.332E-02 0.657E-02 0.104E-01 0.482E+02 -.565E+02 0.751E+03 -.721E+02 0.645E+02 -.741E+03 0.239E+02 -.805E+01 -.100E+02 -.597E-03 -.172E-02 0.106E-01 -.388E+02 0.349E+02 0.821E+02 0.761E+02 -.414E+02 -.637E+02 -.373E+02 0.651E+01 -.185E+02 -.332E-02 0.657E-02 0.104E-01 0.482E+02 -.565E+02 0.751E+03 -.721E+02 0.645E+02 -.741E+03 0.239E+02 -.805E+01 -.100E+02 -.597E-03 -.172E-02 0.106E-01 0.556E+02 -.301E+02 0.172E+03 -.764E+02 0.408E+02 -.142E+03 0.208E+02 -.108E+02 -.303E+02 -.879E-03 -.438E-02 0.133E-01 -.597E+02 -.838E+01 0.516E+03 0.456E+02 -.559E+01 -.490E+03 0.142E+02 0.139E+02 -.256E+02 0.405E-02 -.916E-03 0.121E-01 0.556E+02 -.301E+02 0.172E+03 -.764E+02 0.408E+02 -.142E+03 0.208E+02 -.108E+02 -.303E+02 -.879E-03 -.438E-02 0.133E-01 -.597E+02 -.838E+01 0.516E+03 0.456E+02 -.559E+01 -.490E+03 0.142E+02 0.139E+02 -.256E+02 0.405E-02 -.916E-03 0.121E-01 0.686E+01 -.290E+01 -.745E+03 -.246E+02 0.382E+01 0.773E+03 0.178E+02 -.893E+00 -.272E+02 0.217E-02 -.600E-02 0.923E-02 0.227E+02 0.517E+01 -.108E+04 -.410E+02 0.131E+02 0.111E+04 0.183E+02 -.182E+02 -.276E+02 0.970E-03 -.698E-03 0.323E-02 0.686E+01 -.290E+01 -.745E+03 -.246E+02 0.382E+01 0.773E+03 0.178E+02 -.893E+00 -.272E+02 0.217E-02 -.600E-02 0.923E-02 0.227E+02 0.517E+01 -.108E+04 -.410E+02 0.131E+02 0.111E+04 0.183E+02 -.182E+02 -.276E+02 0.970E-03 -.698E-03 0.323E-02 0.202E+01 0.119E+01 -.793E+03 0.132E+02 0.116E+01 0.820E+03 -.153E+02 -.236E+01 -.268E+02 0.244E-03 0.114E-02 0.782E-02 -.317E+02 0.202E+02 -.108E+04 0.643E+02 -.113E+02 0.110E+04 -.327E+02 -.887E+01 -.214E+02 -.273E-02 0.610E-02 0.175E-02 0.202E+01 0.119E+01 -.793E+03 0.132E+02 0.116E+01 0.820E+03 -.153E+02 -.236E+01 -.268E+02 0.244E-03 0.114E-02 0.782E-02 -.317E+02 0.202E+02 -.108E+04 0.643E+02 -.113E+02 0.110E+04 -.327E+02 -.887E+01 -.214E+02 -.273E-02 0.610E-02 0.175E-02 -.286E+02 -.429E+02 -.110E+04 0.514E+02 0.535E+02 0.106E+04 -.229E+02 -.105E+02 0.341E+02 -.169E-02 0.204E-03 -.144E-02 0.523E+01 -.879E+01 -.410E+03 -.422E+01 0.206E+02 0.436E+03 -.105E+01 -.117E+02 -.256E+02 0.258E-02 0.251E-02 0.105E-01 -.286E+02 -.429E+02 -.110E+04 0.514E+02 0.535E+02 0.106E+04 -.229E+02 -.105E+02 0.341E+02 -.169E-02 0.204E-03 -.144E-02 0.523E+01 -.879E+01 -.410E+03 -.422E+01 0.206E+02 0.436E+03 -.105E+01 -.117E+02 -.256E+02 0.258E-02 0.251E-02 0.105E-01 0.125E+02 -.476E+02 -.289E+02 -.146E+02 0.535E+02 0.344E+02 0.208E+01 -.585E+01 -.554E+01 0.197E-03 -.387E-04 0.211E-02 0.138E+01 0.143E+02 0.176E+03 0.438E+00 -.173E+02 -.181E+03 -.179E+01 0.302E+01 0.489E+01 -.365E-03 0.381E-03 0.217E-02 0.125E+02 -.476E+02 -.289E+02 -.146E+02 0.535E+02 0.344E+02 0.208E+01 -.585E+01 -.554E+01 0.197E-03 -.387E-04 0.211E-02 0.138E+01 0.143E+02 0.176E+03 0.438E+00 -.173E+02 -.181E+03 -.179E+01 0.302E+01 0.489E+01 -.365E-03 0.381E-03 0.217E-02 -.481E+02 0.333E+02 -.209E+01 0.541E+02 -.380E+02 0.532E+01 -.597E+01 0.474E+01 -.320E+01 0.573E-04 0.147E-03 0.206E-02 0.396E+02 -.225E+02 0.131E+03 -.448E+02 0.275E+02 -.132E+03 0.524E+01 -.504E+01 0.192E+01 -.149E-03 0.326E-04 0.200E-02 -.481E+02 0.333E+02 -.209E+01 0.541E+02 -.380E+02 0.532E+01 -.597E+01 0.474E+01 -.320E+01 0.573E-04 0.147E-03 0.206E-02 0.396E+02 -.225E+02 0.131E+03 -.448E+02 0.275E+02 -.132E+03 0.524E+01 -.504E+01 0.192E+01 -.149E-03 0.326E-04 0.200E-02 0.529E+02 0.541E+02 0.472E+02 -.588E+02 -.596E+02 -.493E+02 0.590E+01 0.553E+01 0.206E+01 -.636E-03 -.369E-03 0.201E-02 -.363E+02 -.243E+02 0.114E+03 0.426E+02 0.281E+02 -.114E+03 -.624E+01 -.383E+01 -.442E+00 0.287E-03 0.299E-03 0.198E-02 0.529E+02 0.541E+02 0.472E+02 -.588E+02 -.596E+02 -.493E+02 0.590E+01 0.553E+01 0.206E+01 -.636E-03 -.369E-03 0.201E-02 -.363E+02 -.243E+02 0.114E+03 0.426E+02 0.281E+02 -.114E+03 -.624E+01 -.383E+01 -.442E+00 0.287E-03 0.299E-03 0.198E-02 0.301E+02 -.569E+02 0.276E+02 -.334E+02 0.641E+02 -.287E+02 0.328E+01 -.715E+01 0.115E+01 -.290E-03 0.366E-03 0.212E-02 -.946E+01 0.231E+02 0.191E+03 0.102E+02 -.286E+02 -.195E+03 -.663E+00 0.557E+01 0.459E+01 -.832E-04 0.816E-03 0.149E-02 0.301E+02 -.569E+02 0.276E+02 -.334E+02 0.641E+02 -.287E+02 0.328E+01 -.715E+01 0.115E+01 -.290E-03 0.366E-03 0.212E-02 -.946E+01 0.231E+02 0.191E+03 0.102E+02 -.286E+02 -.195E+03 -.663E+00 0.557E+01 0.459E+01 -.832E-04 0.816E-03 0.149E-02 -.675E+02 -.169E+02 0.717E+02 0.748E+02 0.179E+02 -.745E+02 -.732E+01 -.101E+01 0.287E+01 -.126E-03 -.708E-04 0.237E-02 -.718E+00 -.246E+01 0.161E+03 -.251E+01 0.298E+01 -.166E+03 0.322E+01 -.498E+00 0.469E+01 0.530E-03 -.127E-03 0.213E-02 -.675E+02 -.169E+02 0.717E+02 0.748E+02 0.179E+02 -.745E+02 -.732E+01 -.101E+01 0.287E+01 -.126E-03 -.708E-04 0.237E-02 -.718E+00 -.246E+01 0.161E+03 -.251E+01 0.298E+01 -.166E+03 0.322E+01 -.498E+00 0.469E+01 0.530E-03 -.127E-03 0.213E-02 0.300E+02 0.272E+02 0.820E+02 -.322E+02 -.311E+02 -.858E+02 0.219E+01 0.388E+01 0.381E+01 -.205E-03 -.284E-03 0.224E-02 -.607E+02 -.357E+02 0.111E+03 0.675E+02 0.398E+02 -.112E+03 -.683E+01 -.409E+01 0.141E+01 0.373E-03 0.481E-04 0.202E-02 0.300E+02 0.272E+02 0.820E+02 -.322E+02 -.311E+02 -.858E+02 0.219E+01 0.388E+01 0.381E+01 -.205E-03 -.284E-03 0.224E-02 -.607E+02 -.357E+02 0.111E+03 0.675E+02 0.398E+02 -.112E+03 -.683E+01 -.409E+01 0.141E+01 0.373E-03 0.481E-04 0.202E-02 0.379E+01 -.189E+02 -.421E+02 -.504E+01 0.231E+02 0.366E+02 0.124E+01 -.414E+01 0.546E+01 -.440E-04 0.131E-03 0.139E-02 0.163E+02 0.650E+02 -.152E+03 -.168E+02 -.725E+02 0.150E+03 0.554E+00 0.740E+01 0.212E+01 0.210E-05 0.197E-03 0.549E-03 0.379E+01 -.189E+02 -.421E+02 -.504E+01 0.231E+02 0.366E+02 0.124E+01 -.414E+01 0.546E+01 -.440E-04 0.131E-03 0.139E-02 0.163E+02 0.650E+02 -.152E+03 -.168E+02 -.725E+02 0.150E+03 0.554E+00 0.740E+01 0.212E+01 0.210E-05 0.197E-03 0.549E-03 -.498E+02 0.130E+02 -.101E+03 0.561E+02 -.169E+02 0.996E+02 -.622E+01 0.382E+01 0.145E+01 0.379E-05 -.173E-03 0.148E-02 -.487E+02 -.169E+02 -.143E+03 0.546E+02 0.191E+02 0.140E+03 -.598E+01 -.221E+01 0.346E+01 -.273E-03 0.631E-04 0.564E-03 -.498E+02 0.130E+02 -.101E+03 0.561E+02 -.169E+02 0.996E+02 -.622E+01 0.382E+01 0.145E+01 0.379E-05 -.173E-03 0.148E-02 -.487E+02 -.169E+02 -.143E+03 0.546E+02 0.191E+02 0.140E+03 -.598E+01 -.221E+01 0.346E+01 -.273E-03 0.631E-04 0.564E-03 0.430E+02 0.173E+02 -.108E+03 -.486E+02 -.212E+02 0.106E+03 0.564E+01 0.396E+01 0.151E+01 -.623E-04 -.817E-04 0.140E-02 0.689E+02 -.308E+02 -.178E+03 -.763E+02 0.342E+02 0.177E+03 0.742E+01 -.347E+01 0.540E+00 0.257E-03 0.157E-03 0.264E-03 0.430E+02 0.173E+02 -.108E+03 -.486E+02 -.212E+02 0.106E+03 0.564E+01 0.396E+01 0.151E+01 -.623E-04 -.817E-04 0.140E-02 0.689E+02 -.308E+02 -.178E+03 -.763E+02 0.342E+02 0.177E+03 0.742E+01 -.347E+01 0.540E+00 0.257E-03 0.157E-03 0.264E-03 -.351E+01 -.155E+02 -.500E+02 0.455E+01 0.195E+02 0.447E+02 -.106E+01 -.396E+01 0.526E+01 -.675E-04 0.275E-04 0.178E-02 -.143E+01 0.567E+02 -.137E+03 0.453E+00 -.633E+02 0.134E+03 0.980E+00 0.658E+01 0.342E+01 -.635E-04 -.177E-03 0.212E-03 -.351E+01 -.155E+02 -.500E+02 0.455E+01 0.195E+02 0.447E+02 -.106E+01 -.396E+01 0.526E+01 -.675E-04 0.275E-04 0.178E-02 -.143E+01 0.567E+02 -.137E+03 0.453E+00 -.633E+02 0.134E+03 0.980E+00 0.658E+01 0.342E+01 -.635E-04 -.177E-03 0.212E-03 0.676E+02 -.436E+02 -.214E+03 -.744E+02 0.478E+02 0.217E+03 0.679E+01 -.421E+01 -.268E+01 0.324E-03 -.385E-03 -.765E-03 0.376E+02 0.610E+01 -.560E+01 -.442E+02 -.729E+01 0.147E+01 0.662E+01 0.116E+01 0.409E+01 -.147E-03 -.693E-04 0.192E-02 0.676E+02 -.436E+02 -.214E+03 -.744E+02 0.478E+02 0.217E+03 0.679E+01 -.421E+01 -.268E+01 0.324E-03 -.385E-03 -.765E-03 0.376E+02 0.610E+01 -.560E+01 -.442E+02 -.729E+01 0.147E+01 0.662E+01 0.116E+01 0.409E+01 -.147E-03 -.693E-04 0.192E-02 -.242E+02 0.522E+02 -.243E+03 0.266E+02 -.579E+02 0.249E+03 -.239E+01 0.574E+01 -.573E+01 -.896E-04 0.192E-03 -.112E-02 -.328E+02 0.204E+02 -.667E+01 0.392E+02 -.230E+02 0.263E+01 -.634E+01 0.252E+01 0.396E+01 0.341E-04 -.134E-04 0.206E-02 -.242E+02 0.522E+02 -.243E+03 0.266E+02 -.579E+02 0.249E+03 -.239E+01 0.574E+01 -.573E+01 -.896E-04 0.192E-03 -.112E-02 -.328E+02 0.204E+02 -.667E+01 0.392E+02 -.230E+02 0.263E+01 -.634E+01 0.252E+01 0.396E+01 0.341E-04 -.134E-04 0.206E-02 ----------------------------------------------------------------------------------------------- 0.158E+02 0.432E+02 0.131E+03 0.149E-12 -.476E-12 0.274E-11 -.158E+02 -.432E+02 -.132E+03 -.644E-02 0.133E-01 0.491E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21986 -0.10275 15.12420 0.036801 -0.006521 -0.017234 3.38537 4.84754 15.12420 0.036801 -0.006521 -0.017234 6.97923 9.11842 21.19886 -0.016342 0.010486 0.005579 3.37399 4.16812 21.19886 -0.016342 0.010486 0.005579 3.21654 8.18520 18.96618 0.027311 -0.088924 0.031710 3.81433 1.54516 12.62151 0.000915 -0.068126 0.019317 6.82177 3.23490 18.96618 0.027311 -0.088924 0.031710 0.20910 6.49545 12.62151 0.000915 -0.068126 0.019317 0.86001 2.44495 18.74040 -0.032114 0.026259 0.021356 6.32816 7.44341 12.32581 -0.048949 -0.002933 -0.012323 4.46525 7.39525 18.74040 -0.032114 0.026259 0.021356 2.72292 2.49312 12.32581 -0.048949 -0.002933 -0.012323 3.31668 8.77983 20.41003 0.011307 0.001995 -0.013271 3.88833 0.39611 11.75124 -0.028593 0.069896 0.065021 6.92191 3.82953 20.41003 0.011307 0.001995 -0.013271 0.28310 5.34641 11.75124 -0.028593 0.069896 0.065021 3.06957 9.28673 18.04404 0.005247 0.040692 -0.006004 3.58504 1.01185 14.09385 -0.020341 -0.000402 -0.074761 6.67480 4.33643 18.04404 0.005247 0.040692 -0.006004 -0.02019 5.96215 14.09385 -0.020341 -0.000402 -0.074761 2.06317 7.25291 18.96641 0.014845 -0.001822 0.018421 5.12082 2.30413 12.69375 0.063179 0.032255 -0.011101 5.66841 2.30261 18.96641 0.014845 -0.001822 0.018421 1.51559 7.25442 12.69375 0.063179 0.032255 -0.011101 1.17302 0.67150 16.48667 -0.008376 0.015667 0.004715 5.39809 8.83768 14.23781 -0.025075 0.009436 0.009758 4.77825 5.62179 16.48667 -0.008376 0.015667 0.004715 1.79286 3.88738 14.23781 -0.025075 0.009436 0.009758 1.90189 5.16450 16.69243 -0.027436 0.015689 -0.022764 4.86168 4.65180 13.82511 -0.042429 -0.039728 -0.018474 5.50713 0.21420 16.69243 -0.027436 0.015689 -0.022764 1.25645 9.60209 13.82511 -0.042429 -0.039728 -0.018474 0.52567 7.75499 15.87641 0.004292 -0.069702 -0.088912 6.65456 1.92436 14.66293 0.053077 -0.043444 0.120400 4.13091 2.80469 15.87641 0.004292 -0.069702 -0.088912 3.04933 6.87466 14.66293 0.053077 -0.043444 0.120400 1.26311 0.62430 20.60345 -0.013622 0.003639 0.038158 1.31339 7.89826 21.95118 0.003722 0.015052 -0.003999 4.86835 5.57460 20.60345 -0.013622 0.003639 0.038158 4.91862 2.94797 21.95118 0.003722 0.015052 -0.003999 1.77657 5.44346 20.78436 -0.025650 -0.018315 0.012494 1.94329 2.83913 22.09063 -0.055570 0.038355 -0.045658 5.38181 0.49317 20.78436 -0.025650 -0.018315 0.012494 5.54852 7.78942 22.09063 -0.055570 0.038355 -0.045658 3.47005 5.08316 23.12913 -0.021911 0.048342 0.003437 3.27687 3.27182 19.42595 -0.039997 0.051664 0.050255 7.07529 0.13287 23.12913 -0.021911 0.048342 0.003437 6.88210 8.22211 19.42595 -0.039997 0.051664 0.050255 0.94149 1.34375 17.15238 -0.000374 0.009499 0.007687 5.71166 8.32163 13.39670 0.024785 -0.043606 -0.011784 4.54673 6.29404 17.15238 -0.000374 0.009499 0.007687 2.10643 3.37134 13.39670 0.024785 -0.043606 -0.011784 1.87387 0.12130 16.88665 -0.007283 0.001708 0.011285 4.70993 9.50974 13.97279 -0.008480 -0.006299 0.011755 5.47911 5.07160 16.88665 -0.007283 0.001708 0.011285 1.10469 4.55945 13.97279 -0.008480 -0.006299 0.011755 1.20001 4.53227 16.44751 0.021384 0.020913 -0.010289 5.71888 5.16195 13.87877 0.023010 -0.008487 -0.001613 4.80524 9.48257 16.44751 0.021384 0.020913 -0.010289 2.11364 0.21166 13.87877 0.023010 -0.008487 -0.001613 1.47750 6.04354 16.54052 0.020456 -0.006521 0.043730 4.96886 3.87376 13.20037 0.017336 0.057089 0.033673 5.08273 1.09324 16.54052 0.020456 -0.006521 0.043730 1.36363 8.82406 13.20037 0.017336 0.057089 0.033673 1.43752 7.87606 15.51513 -0.040878 -0.004057 0.021181 6.06781 2.02859 13.80851 -0.023104 0.016547 -0.082652 5.04275 2.92576 15.51513 -0.040878 -0.004057 0.021181 2.46258 6.97888 13.80851 -0.023104 0.016547 -0.082652 0.16668 7.06459 15.18058 0.020819 0.042860 0.033369 0.27154 2.42257 14.48124 0.015519 -0.001621 -0.031898 3.77191 2.11430 15.18058 0.020819 0.042860 0.033369 3.87678 7.37287 14.48124 0.015519 -0.001621 -0.031898 1.09114 1.22355 19.80633 -0.018850 -0.018714 -0.006151 1.24945 6.95000 21.66649 0.001799 -0.002380 -0.000898 4.69638 6.17385 19.80633 -0.018850 -0.018714 -0.006151 4.85468 1.99971 21.66649 0.001799 -0.002380 -0.000898 2.09459 0.11156 20.39714 -0.008646 -0.023132 0.004501 2.13776 8.19279 21.46001 -0.008629 0.022319 0.005956 5.69982 5.06185 20.39714 -0.008646 -0.023132 0.004501 5.74299 3.24250 21.46001 -0.008629 0.022319 0.005956 0.97320 4.87837 20.55801 0.004533 0.021996 -0.020348 1.05627 3.24610 22.01932 0.056720 -0.041244 -0.068753 4.57844 -0.07192 20.55801 0.004533 0.021996 -0.020348 4.66151 8.19639 22.01932 0.056720 -0.041244 -0.068753 1.93108 6.05106 19.98066 -0.005469 -0.002542 -0.009050 1.79817 1.96819 21.62234 0.018939 -0.017527 0.001559 5.53632 1.10077 19.98066 -0.005469 -0.002542 -0.009050 5.40340 6.91849 21.62234 0.018939 -0.017527 0.001559 2.68284 5.54938 23.45928 0.031147 0.006124 0.012115 2.45036 3.11927 18.90716 0.018596 -0.018362 -0.004529 6.28808 0.59908 23.45928 0.031147 0.006124 0.012115 6.05559 8.06956 18.90716 0.018596 -0.018362 -0.004529 0.11456 -0.52063 23.80510 -0.008780 -0.015210 0.023637 0.46017 7.90274 18.92522 0.041160 -0.028861 -0.048602 3.71979 4.42966 23.80510 -0.008780 -0.015210 0.023637 4.06540 2.95245 18.92522 0.041160 -0.028861 -0.048602 ----------------------------------------------------------------------------------- total drift: -0.000643 -0.003558 -0.001014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6606306202 eV energy without entropy= -504.6570158177 energy(sigma->0) = -504.65882322 d Force = 0.2937622E-02[ 0.253E-02, 0.334E-02] d Energy = 0.2932107E-02 0.551E-05 d Force = 0.4470444E+01[ 0.449E+01, 0.446E+01] d Ewald = 0.4470443E+01 0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002932 1 .order -0.002938 -0.003344 -0.002532 (g-gl).g = 0.215E-01 g.g = 0.231E-01 gl.gl = 0.185E-01 g(Force) = 0.231E-01 g(Stress)= 0.000E+00 ortho = 0.427E-03 gamma = 1.16311 trial = 0.14154 opt step = 0.56618 (harmonic = 0.58299) maximal distance =0.01053994 next E = -504.664584 (d E = -0.00689) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1364560E-01 (-0.9018268E+00) number of electron 320.0000019 magnetization augmentation part 24.2865725 magnetization free energy = -0.499348487525E+03 energy without entropy= -0.499345253093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1639040E-01 (-0.1823176E-01) number of electron 320.0000019 magnetization augmentation part 24.2872599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.499364877925E+03 energy without entropy= -0.499361497054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9620434E-03 (-0.3328928E-03) number of electron 320.0000019 magnetization augmentation part 24.2875614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 1.0546 1.6890 free energy = -0.499363915882E+03 energy without entropy= -0.499360792695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1809449E-03 (-0.2106709E-03) number of electron 320.0000019 magnetization augmentation part 24.2861718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.1963 1.0222 1.0222 free energy = -0.499363734937E+03 energy without entropy= -0.499360117005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2283780E-04 (-0.4098504E-04) number of electron 320.0000019 magnetization augmentation part 24.2879843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 2.3986 1.0722 1.0722 0.7561 free energy = -0.499363757775E+03 energy without entropy= -0.499360653932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3930880E-05 (-0.6426165E-05) number of electron 320.0000019 magnetization augmentation part 24.2879843 magnetization free energy = -0.499363761706E+03 energy without entropy= -0.499360311354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5678 2 -41.5678 3 -44.6648 4 -44.6648 5-100.0273 6 -95.9366 7-100.0273 8 -95.9366 9 -79.8328 10 -75.5823 11 -79.8328 12 -75.5823 13 -80.0697 14 -75.2238 15 -80.0697 16 -75.2238 17 -79.3569 18 -76.1078 19 -79.3569 20 -76.1078 21 -79.6880 22 -75.8354 23 -79.6880 24 -75.8354 25 -78.4703 26 -77.0373 27 -78.4703 28 -77.0373 29 -78.4548 30 -76.5540 31 -78.4548 32 -76.5540 33 -77.4900 34 -77.2494 35 -77.4900 36 -77.2494 37 -80.7571 38 -80.7537 39 -80.7571 40 -80.7537 41 -80.6535 42 -80.8399 43 -80.6535 44 -80.8399 45 -81.7487 46 -79.9389 47 -81.7487 48 -79.9389 49 -42.4009 50 -39.4247 51 -42.4009 52 -39.4247 53 -42.2442 54 -40.3544 55 -42.2442 56 -40.3544 57 -42.3252 58 -39.8013 59 -42.3252 60 -39.8013 61 -41.9349 62 -39.6536 63 -41.9349 64 -39.6536 65 -41.2742 66 -39.6020 67 -41.2742 68 -39.6020 69 -39.9720 70 -40.9846 71 -39.9720 72 -40.9846 73 -43.6475 74 -44.2613 75 -43.6475 76 -44.2613 77 -44.0717 78 -44.0351 79 -44.0717 80 -44.0351 81 -43.8123 82 -44.7647 83 -43.8123 84 -44.7647 85 -43.4753 86 -44.0233 87 -43.4753 88 -44.0233 89 -45.6305 90 -43.3126 91 -45.6305 92 -43.3126 93 -45.5429 94 -43.2390 95 -45.5429 96 -43.2390 E-fermi : -1.7432 XC(G=0): -4.2828 alpha+bet : -3.1374 Fermi energy: -1.7431529230 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4684 2.00000 2 -28.4506 2.00000 3 -26.4580 2.00000 4 -26.4490 2.00000 5 -25.7444 2.00000 6 -25.6634 2.00000 7 -25.5649 2.00000 8 -25.5030 2.00000 9 -25.4208 2.00000 10 -25.2305 2.00000 11 -25.0886 2.00000 12 -25.0788 2.00000 13 -24.6221 2.00000 14 -24.6198 2.00000 15 -24.3393 2.00000 16 -24.3345 2.00000 17 -24.3189 2.00000 18 -24.3124 2.00000 19 -24.2775 2.00000 20 -24.2730 2.00000 21 -24.0905 2.00000 22 -23.9803 2.00000 23 -23.2646 2.00000 24 -23.2368 2.00000 25 -23.1526 2.00000 26 -23.1471 2.00000 27 -22.1080 2.00000 28 -22.1069 2.00000 29 -21.7648 2.00000 30 -21.7591 2.00000 31 -21.5701 2.00000 32 -21.4884 2.00000 33 -21.2059 2.00000 34 -21.1035 2.00000 35 -20.2778 2.00000 36 -20.2261 2.00000 37 -20.1717 2.00000 38 -20.1432 2.00000 39 -20.0281 2.00000 40 -19.9492 2.00000 41 -14.7952 2.00000 42 -14.3815 2.00000 43 -14.3162 2.00000 44 -14.3024 2.00000 45 -13.8376 2.00000 46 -13.7108 2.00000 47 -13.4114 2.00000 48 -13.2508 2.00000 49 -13.0622 2.00000 50 -12.9984 2.00000 51 -12.9441 2.00000 52 -12.8244 2.00000 53 -12.7494 2.00000 54 -12.6353 2.00000 55 -12.0559 2.00000 56 -11.8459 2.00000 57 -11.6787 2.00000 58 -11.5772 2.00000 59 -11.5463 2.00000 60 -11.3866 2.00000 61 -11.3319 2.00000 62 -11.1623 2.00000 63 -10.9872 2.00000 64 -10.8861 2.00000 65 -10.8082 2.00000 66 -10.7727 2.00000 67 -10.6965 2.00000 68 -10.6061 2.00000 69 -10.5350 2.00000 70 -10.5034 2.00000 71 -10.3950 2.00000 72 -10.2107 2.00000 73 -10.1305 2.00000 74 -10.0435 2.00000 75 -10.0360 2.00000 76 -9.9712 2.00000 77 -9.9071 2.00000 78 -9.7514 2.00000 79 -9.7331 2.00000 80 -9.7270 2.00000 81 -9.6664 2.00000 82 -9.6155 2.00000 83 -9.5322 2.00000 84 -9.3867 2.00000 85 -9.1322 2.00000 86 -8.8516 2.00000 87 -8.6680 2.00000 88 -8.6675 2.00000 89 -8.5464 2.00000 90 -8.4499 2.00000 91 -8.4462 2.00000 92 -8.3980 2.00000 93 -8.3922 2.00000 94 -8.3291 2.00000 95 -8.1543 2.00000 96 -8.1192 2.00000 97 -8.0921 2.00000 98 -8.0115 2.00000 99 -7.9806 2.00000 100 -7.9508 2.00000 101 -7.9338 2.00000 102 -7.8987 2.00000 103 -7.8326 2.00000 104 -7.8118 2.00000 105 -7.7963 2.00000 106 -7.7862 2.00000 107 -7.7108 2.00000 108 -7.6909 2.00000 109 -7.6842 2.00000 110 -7.6338 2.00000 111 -7.5959 2.00000 112 -7.4615 2.00000 113 -7.4166 2.00000 114 -7.2477 2.00000 115 -7.0425 2.00000 116 -6.8735 2.00000 117 -6.8257 2.00000 118 -6.7511 2.00000 119 -6.7150 2.00000 120 -6.7047 2.00000 121 -6.6562 2.00000 122 -6.6250 2.00000 123 -6.4155 2.00000 124 -6.4141 2.00000 125 -6.2521 2.00000 126 -6.2510 2.00000 127 -6.1523 2.00000 128 -6.1446 2.00000 129 -6.1065 2.00000 130 -5.9893 2.00000 131 -5.9706 2.00000 132 -5.9351 2.00000 133 -5.3400 2.00000 134 -5.3095 2.00000 135 -5.2752 2.00000 136 -5.1952 2.00000 137 -4.9786 2.00000 138 -4.9240 2.00000 139 -4.8010 2.00000 140 -4.6867 2.00000 141 -4.4678 2.00000 142 -4.4243 2.00000 143 -4.3440 2.00000 144 -4.2184 2.00000 145 -4.1904 2.00000 146 -4.0818 2.00000 147 -3.8525 2.00000 148 -3.8312 2.00000 149 -3.7053 2.00000 150 -3.7009 2.00000 151 -3.5951 2.00000 152 -3.5889 2.00000 153 -3.4591 2.00000 154 -3.3499 2.00000 155 -2.3731 2.00000 156 -2.3132 2.00000 157 -2.1704 2.00000 158 -2.0671 2.00000 159 -1.8456 1.99625 160 -1.8183 1.96654 161 -1.6886 0.12279 162 -0.4917 0.00000 163 -0.0665 0.00000 164 0.1839 0.00000 165 0.7385 0.00000 166 1.0965 0.00000 167 1.4265 0.00000 168 1.7136 0.00000 169 1.8418 0.00000 170 1.9058 0.00000 171 1.9666 0.00000 172 2.1421 0.00000 173 2.4268 0.00000 174 2.4871 0.00000 175 2.6995 0.00000 176 2.7053 0.00000 177 2.8125 0.00000 178 2.8811 0.00000 179 2.9132 0.00000 180 2.9747 0.00000 181 2.9791 0.00000 182 3.0831 0.00000 183 3.1418 0.00000 184 3.2039 0.00000 185 3.2495 0.00000 186 3.4689 0.00000 187 3.4958 0.00000 188 3.6856 0.00000 189 3.6864 0.00000 190 3.7633 0.00000 191 3.8503 0.00000 192 3.9356 0.00000 193 4.0062 0.00000 194 4.1382 0.00000 195 4.1812 0.00000 196 4.2058 0.00000 197 4.3092 0.00000 198 4.3541 0.00000 199 4.4506 0.00000 200 4.4782 0.00000 201 4.6688 0.00000 202 4.7612 0.00000 203 4.8857 0.00000 204 4.9518 0.00000 205 5.0728 0.00000 206 5.1680 0.00000 207 5.2006 0.00000 208 5.2433 0.00000 209 5.2439 0.00000 210 5.3304 0.00000 211 5.3768 0.00000 212 5.4183 0.00000 213 5.5067 0.00000 214 5.5663 0.00000 215 5.6417 0.00000 216 5.6460 0.00000 217 5.7158 0.00000 218 5.7669 0.00000 219 5.7990 0.00000 220 5.8811 0.00000 221 5.9151 0.00000 222 5.9252 0.00000 223 5.9377 0.00000 224 6.0587 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4616 2.00000 2 -28.4527 2.00000 3 -26.4555 2.00000 4 -26.4510 2.00000 5 -25.7275 2.00000 6 -25.6878 2.00000 7 -25.5513 2.00000 8 -25.5202 2.00000 9 -25.3747 2.00000 10 -25.2777 2.00000 11 -25.0982 2.00000 12 -25.0930 2.00000 13 -24.6861 2.00000 14 -24.6732 2.00000 15 -24.3691 2.00000 16 -24.3579 2.00000 17 -24.3281 2.00000 18 -24.3171 2.00000 19 -24.1806 2.00000 20 -24.1529 2.00000 21 -24.0605 2.00000 22 -23.9861 2.00000 23 -23.2603 2.00000 24 -23.2465 2.00000 25 -23.1496 2.00000 26 -23.1472 2.00000 27 -22.1047 2.00000 28 -22.1038 2.00000 29 -21.7924 2.00000 30 -21.7923 2.00000 31 -21.5256 2.00000 32 -21.4848 2.00000 33 -21.1741 2.00000 34 -21.1257 2.00000 35 -20.2579 2.00000 36 -20.2293 2.00000 37 -20.1818 2.00000 38 -20.1697 2.00000 39 -20.0001 2.00000 40 -19.9613 2.00000 41 -14.7817 2.00000 42 -14.6030 2.00000 43 -14.3171 2.00000 44 -14.3075 2.00000 45 -13.8425 2.00000 46 -13.7611 2.00000 47 -13.3327 2.00000 48 -13.2936 2.00000 49 -13.1132 2.00000 50 -13.0498 2.00000 51 -12.9639 2.00000 52 -12.9080 2.00000 53 -12.6961 2.00000 54 -12.5369 2.00000 55 -11.9701 2.00000 56 -11.9069 2.00000 57 -11.5653 2.00000 58 -11.5064 2.00000 59 -11.4148 2.00000 60 -11.3006 2.00000 61 -11.2477 2.00000 62 -11.1609 2.00000 63 -10.9459 2.00000 64 -10.8918 2.00000 65 -10.7670 2.00000 66 -10.7131 2.00000 67 -10.6999 2.00000 68 -10.6932 2.00000 69 -10.5760 2.00000 70 -10.5566 2.00000 71 -10.2938 2.00000 72 -10.1905 2.00000 73 -10.1389 2.00000 74 -10.0437 2.00000 75 -10.0146 2.00000 76 -9.9634 2.00000 77 -9.9215 2.00000 78 -9.8984 2.00000 79 -9.7145 2.00000 80 -9.7009 2.00000 81 -9.6706 2.00000 82 -9.5971 2.00000 83 -9.4811 2.00000 84 -9.3760 2.00000 85 -9.0666 2.00000 86 -8.8437 2.00000 87 -8.7803 2.00000 88 -8.6929 2.00000 89 -8.5468 2.00000 90 -8.4730 2.00000 91 -8.4521 2.00000 92 -8.4455 2.00000 93 -8.3086 2.00000 94 -8.2796 2.00000 95 -8.1355 2.00000 96 -8.0992 2.00000 97 -8.0723 2.00000 98 -8.0645 2.00000 99 -8.0463 2.00000 100 -8.0174 2.00000 101 -7.9872 2.00000 102 -7.9767 2.00000 103 -7.8999 2.00000 104 -7.8534 2.00000 105 -7.7737 2.00000 106 -7.7383 2.00000 107 -7.6892 2.00000 108 -7.6512 2.00000 109 -7.6260 2.00000 110 -7.6032 2.00000 111 -7.5871 2.00000 112 -7.4604 2.00000 113 -7.4188 2.00000 114 -7.3972 2.00000 115 -6.9801 2.00000 116 -6.9438 2.00000 117 -6.8118 2.00000 118 -6.7764 2.00000 119 -6.7237 2.00000 120 -6.7224 2.00000 121 -6.6312 2.00000 122 -6.5806 2.00000 123 -6.3558 2.00000 124 -6.3177 2.00000 125 -6.2812 2.00000 126 -6.2724 2.00000 127 -6.2203 2.00000 128 -6.1276 2.00000 129 -6.1009 2.00000 130 -6.0926 2.00000 131 -6.0408 2.00000 132 -6.0099 2.00000 133 -5.3542 2.00000 134 -5.3188 2.00000 135 -5.2803 2.00000 136 -5.2043 2.00000 137 -4.9568 2.00000 138 -4.9229 2.00000 139 -4.7896 2.00000 140 -4.7349 2.00000 141 -4.4500 2.00000 142 -4.4424 2.00000 143 -4.2867 2.00000 144 -4.2354 2.00000 145 -4.1935 2.00000 146 -4.1560 2.00000 147 -3.8609 2.00000 148 -3.8550 2.00000 149 -3.6891 2.00000 150 -3.6719 2.00000 151 -3.6086 2.00000 152 -3.6024 2.00000 153 -3.4217 2.00000 154 -3.3670 2.00000 155 -2.3461 2.00000 156 -2.3177 2.00000 157 -2.1412 2.00000 158 -2.0903 2.00000 159 -1.8455 1.99621 160 -1.8324 1.98839 161 -1.3353 0.00000 162 -0.5972 0.00000 163 0.1788 0.00000 164 0.2331 0.00000 165 0.5557 0.00000 166 0.9954 0.00000 167 1.3420 0.00000 168 1.5148 0.00000 169 1.6924 0.00000 170 1.8062 0.00000 171 2.1136 0.00000 172 2.2657 0.00000 173 2.4095 0.00000 174 2.4441 0.00000 175 2.5923 0.00000 176 2.6847 0.00000 177 2.7328 0.00000 178 2.8881 0.00000 179 3.0277 0.00000 180 3.0853 0.00000 181 3.1435 0.00000 182 3.1612 0.00000 183 3.2869 0.00000 184 3.3159 0.00000 185 3.3313 0.00000 186 3.4202 0.00000 187 3.4480 0.00000 188 3.6550 0.00000 189 3.7319 0.00000 190 3.7721 0.00000 191 3.8589 0.00000 192 4.0336 0.00000 193 4.0430 0.00000 194 4.1366 0.00000 195 4.1388 0.00000 196 4.3674 0.00000 197 4.4345 0.00000 198 4.5155 0.00000 199 4.5262 0.00000 200 4.6430 0.00000 201 4.7267 0.00000 202 4.7365 0.00000 203 4.8155 0.00000 204 4.8954 0.00000 205 4.9037 0.00000 206 4.9899 0.00000 207 5.0607 0.00000 208 5.1443 0.00000 209 5.1698 0.00000 210 5.3570 0.00000 211 5.3744 0.00000 212 5.4414 0.00000 213 5.4647 0.00000 214 5.5102 0.00000 215 5.5818 0.00000 216 5.5951 0.00000 217 5.6568 0.00000 218 5.7802 0.00000 219 5.7910 0.00000 220 5.8338 0.00000 221 5.9189 0.00000 222 5.9280 0.00000 223 5.9890 0.00000 224 6.0005 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4595 2.00000 2 -28.4595 2.00000 3 -26.4535 2.00000 4 -26.4535 2.00000 5 -25.6980 2.00000 6 -25.6980 2.00000 7 -25.5771 2.00000 8 -25.5771 2.00000 9 -25.2591 2.00000 10 -25.2591 2.00000 11 -25.1170 2.00000 12 -25.1170 2.00000 13 -24.6205 2.00000 14 -24.6205 2.00000 15 -24.3292 2.00000 16 -24.3292 2.00000 17 -24.3234 2.00000 18 -24.3234 2.00000 19 -24.2764 2.00000 20 -24.2764 2.00000 21 -24.0302 2.00000 22 -24.0302 2.00000 23 -23.2514 2.00000 24 -23.2514 2.00000 25 -23.1497 2.00000 26 -23.1497 2.00000 27 -22.1076 2.00000 28 -22.1076 2.00000 29 -21.7631 2.00000 30 -21.7631 2.00000 31 -21.5273 2.00000 32 -21.5273 2.00000 33 -21.1584 2.00000 34 -21.1584 2.00000 35 -20.2480 2.00000 36 -20.2480 2.00000 37 -20.1574 2.00000 38 -20.1574 2.00000 39 -19.9893 2.00000 40 -19.9893 2.00000 41 -14.6425 2.00000 42 -14.6425 2.00000 43 -14.3131 2.00000 44 -14.3131 2.00000 45 -13.5927 2.00000 46 -13.5927 2.00000 47 -13.4353 2.00000 48 -13.4353 2.00000 49 -13.0252 2.00000 50 -13.0252 2.00000 51 -12.9042 2.00000 52 -12.9042 2.00000 53 -12.7598 2.00000 54 -12.7598 2.00000 55 -11.8736 2.00000 56 -11.8736 2.00000 57 -11.6048 2.00000 58 -11.6048 2.00000 59 -11.4496 2.00000 60 -11.4496 2.00000 61 -11.3097 2.00000 62 -11.3097 2.00000 63 -10.8862 2.00000 64 -10.8862 2.00000 65 -10.7615 2.00000 66 -10.7615 2.00000 67 -10.6978 2.00000 68 -10.6978 2.00000 69 -10.6455 2.00000 70 -10.6455 2.00000 71 -10.2647 2.00000 72 -10.2647 2.00000 73 -10.0540 2.00000 74 -10.0540 2.00000 75 -9.9503 2.00000 76 -9.9503 2.00000 77 -9.8286 2.00000 78 -9.8286 2.00000 79 -9.7429 2.00000 80 -9.7429 2.00000 81 -9.6490 2.00000 82 -9.6490 2.00000 83 -9.4875 2.00000 84 -9.4875 2.00000 85 -8.9333 2.00000 86 -8.9333 2.00000 87 -8.6730 2.00000 88 -8.6730 2.00000 89 -8.5159 2.00000 90 -8.5159 2.00000 91 -8.4215 2.00000 92 -8.4215 2.00000 93 -8.3883 2.00000 94 -8.3883 2.00000 95 -8.1304 2.00000 96 -8.1304 2.00000 97 -8.0405 2.00000 98 -8.0405 2.00000 99 -8.0087 2.00000 100 -8.0087 2.00000 101 -7.9259 2.00000 102 -7.9259 2.00000 103 -7.8250 2.00000 104 -7.8250 2.00000 105 -7.7526 2.00000 106 -7.7526 2.00000 107 -7.6892 2.00000 108 -7.6892 2.00000 109 -7.6196 2.00000 110 -7.6196 2.00000 111 -7.4749 2.00000 112 -7.4749 2.00000 113 -7.3926 2.00000 114 -7.3926 2.00000 115 -7.0188 2.00000 116 -7.0188 2.00000 117 -6.8140 2.00000 118 -6.8140 2.00000 119 -6.7619 2.00000 120 -6.7619 2.00000 121 -6.5907 2.00000 122 -6.5907 2.00000 123 -6.3719 2.00000 124 -6.3719 2.00000 125 -6.2278 2.00000 126 -6.2278 2.00000 127 -6.1340 2.00000 128 -6.1340 2.00000 129 -6.0710 2.00000 130 -6.0710 2.00000 131 -5.9676 2.00000 132 -5.9676 2.00000 133 -5.2898 2.00000 134 -5.2898 2.00000 135 -5.2424 2.00000 136 -5.2424 2.00000 137 -4.9612 2.00000 138 -4.9612 2.00000 139 -4.7373 2.00000 140 -4.7373 2.00000 141 -4.4346 2.00000 142 -4.4346 2.00000 143 -4.2596 2.00000 144 -4.2596 2.00000 145 -4.1845 2.00000 146 -4.1845 2.00000 147 -3.8525 2.00000 148 -3.8525 2.00000 149 -3.6712 2.00000 150 -3.6712 2.00000 151 -3.6259 2.00000 152 -3.6259 2.00000 153 -3.3969 2.00000 154 -3.3969 2.00000 155 -2.3358 2.00000 156 -2.3358 2.00000 157 -2.1188 2.00000 158 -2.1188 2.00000 159 -1.8365 1.99171 160 -1.8365 1.99171 161 -1.2763 0.00000 162 -1.2763 0.00000 163 0.3108 0.00000 164 0.3108 0.00000 165 1.1281 0.00000 166 1.1281 0.00000 167 1.3336 0.00000 168 1.3336 0.00000 169 1.7557 0.00000 170 1.7557 0.00000 171 2.0274 0.00000 172 2.0274 0.00000 173 2.4296 0.00000 174 2.4296 0.00000 175 2.6290 0.00000 176 2.6290 0.00000 177 2.8917 0.00000 178 2.8917 0.00000 179 3.0249 0.00000 180 3.0249 0.00000 181 3.1101 0.00000 182 3.1101 0.00000 183 3.2597 0.00000 184 3.2597 0.00000 185 3.2824 0.00000 186 3.2824 0.00000 187 3.5465 0.00000 188 3.5465 0.00000 189 3.6964 0.00000 190 3.6964 0.00000 191 3.9308 0.00000 192 3.9308 0.00000 193 4.2260 0.00000 194 4.2260 0.00000 195 4.3221 0.00000 196 4.3221 0.00000 197 4.4638 0.00000 198 4.4638 0.00000 199 4.5728 0.00000 200 4.5728 0.00000 201 4.7122 0.00000 202 4.7122 0.00000 203 4.8600 0.00000 204 4.8600 0.00000 205 4.9328 0.00000 206 4.9328 0.00000 207 5.0705 0.00000 208 5.0705 0.00000 209 5.1344 0.00000 210 5.1344 0.00000 211 5.3819 0.00000 212 5.3819 0.00000 213 5.4682 0.00000 214 5.4682 0.00000 215 5.5588 0.00000 216 5.5588 0.00000 217 5.6587 0.00000 218 5.6587 0.00000 219 5.7263 0.00000 220 5.7263 0.00000 221 5.8193 0.00000 222 5.8193 0.00000 223 5.8978 0.00000 224 5.8978 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4577 2.00000 2 -28.4566 2.00000 3 -26.4534 2.00000 4 -26.4530 2.00000 5 -25.6957 2.00000 6 -25.6814 2.00000 7 -25.5966 2.00000 8 -25.5868 2.00000 9 -25.2634 2.00000 10 -25.2330 2.00000 11 -25.1701 2.00000 12 -25.0964 2.00000 13 -24.6892 2.00000 14 -24.6859 2.00000 15 -24.3664 2.00000 16 -24.3578 2.00000 17 -24.3231 2.00000 18 -24.3220 2.00000 19 -24.1807 2.00000 20 -24.1521 2.00000 21 -24.0454 2.00000 22 -23.9961 2.00000 23 -23.2599 2.00000 24 -23.2462 2.00000 25 -23.1498 2.00000 26 -23.1480 2.00000 27 -22.1052 2.00000 28 -22.1033 2.00000 29 -21.8014 2.00000 30 -21.7886 2.00000 31 -21.5150 2.00000 32 -21.4834 2.00000 33 -21.1805 2.00000 34 -21.1260 2.00000 35 -20.2582 2.00000 36 -20.2311 2.00000 37 -20.1793 2.00000 38 -20.1694 2.00000 39 -20.0080 2.00000 40 -19.9539 2.00000 41 -14.7179 2.00000 42 -14.7056 2.00000 43 -14.3209 2.00000 44 -14.3057 2.00000 45 -13.7135 2.00000 46 -13.6730 2.00000 47 -13.4114 2.00000 48 -13.3961 2.00000 49 -13.1093 2.00000 50 -13.0881 2.00000 51 -12.9561 2.00000 52 -12.9384 2.00000 53 -12.7072 2.00000 54 -12.5576 2.00000 55 -11.8410 2.00000 56 -11.7278 2.00000 57 -11.6522 2.00000 58 -11.6219 2.00000 59 -11.4096 2.00000 60 -11.3258 2.00000 61 -11.2734 2.00000 62 -11.1066 2.00000 63 -10.9483 2.00000 64 -10.8766 2.00000 65 -10.7917 2.00000 66 -10.7323 2.00000 67 -10.7311 2.00000 68 -10.6996 2.00000 69 -10.6175 2.00000 70 -10.5314 2.00000 71 -10.2281 2.00000 72 -10.1862 2.00000 73 -10.0924 2.00000 74 -10.0763 2.00000 75 -10.0166 2.00000 76 -9.9262 2.00000 77 -9.9203 2.00000 78 -9.9013 2.00000 79 -9.7093 2.00000 80 -9.6880 2.00000 81 -9.6608 2.00000 82 -9.6179 2.00000 83 -9.4533 2.00000 84 -9.4506 2.00000 85 -8.9976 2.00000 86 -8.9685 2.00000 87 -8.7741 2.00000 88 -8.6963 2.00000 89 -8.5659 2.00000 90 -8.5334 2.00000 91 -8.4673 2.00000 92 -8.4235 2.00000 93 -8.2876 2.00000 94 -8.2717 2.00000 95 -8.1509 2.00000 96 -8.1145 2.00000 97 -8.0944 2.00000 98 -8.0863 2.00000 99 -8.0257 2.00000 100 -7.9842 2.00000 101 -7.9527 2.00000 102 -7.9522 2.00000 103 -7.8566 2.00000 104 -7.8128 2.00000 105 -7.8017 2.00000 106 -7.7521 2.00000 107 -7.6995 2.00000 108 -7.6260 2.00000 109 -7.6255 2.00000 110 -7.5948 2.00000 111 -7.4906 2.00000 112 -7.4687 2.00000 113 -7.3966 2.00000 114 -7.3610 2.00000 115 -7.0888 2.00000 116 -6.9596 2.00000 117 -6.9104 2.00000 118 -6.7999 2.00000 119 -6.7665 2.00000 120 -6.6734 2.00000 121 -6.6037 2.00000 122 -6.5531 2.00000 123 -6.3940 2.00000 124 -6.3286 2.00000 125 -6.2849 2.00000 126 -6.2237 2.00000 127 -6.2068 2.00000 128 -6.1489 2.00000 129 -6.1084 2.00000 130 -6.0796 2.00000 131 -6.0271 2.00000 132 -6.0196 2.00000 133 -5.3772 2.00000 134 -5.2965 2.00000 135 -5.2728 2.00000 136 -5.1713 2.00000 137 -4.9559 2.00000 138 -4.9112 2.00000 139 -4.7896 2.00000 140 -4.7749 2.00000 141 -4.4840 2.00000 142 -4.3801 2.00000 143 -4.3129 2.00000 144 -4.2482 2.00000 145 -4.1806 2.00000 146 -4.1483 2.00000 147 -3.8623 2.00000 148 -3.8474 2.00000 149 -3.7250 2.00000 150 -3.6461 2.00000 151 -3.6254 2.00000 152 -3.6077 2.00000 153 -3.4051 2.00000 154 -3.3646 2.00000 155 -2.3616 2.00000 156 -2.3134 2.00000 157 -2.1472 2.00000 158 -2.0772 2.00000 159 -1.8447 1.99593 160 -1.8291 1.98497 161 -1.0536 0.00000 162 -0.9339 0.00000 163 0.0396 0.00000 164 0.1010 0.00000 165 0.7965 0.00000 166 1.0048 0.00000 167 1.4976 0.00000 168 1.5472 0.00000 169 1.9039 0.00000 170 1.9162 0.00000 171 2.0296 0.00000 172 2.1211 0.00000 173 2.4838 0.00000 174 2.5057 0.00000 175 2.5943 0.00000 176 2.6944 0.00000 177 2.8009 0.00000 178 2.8050 0.00000 179 2.9644 0.00000 180 3.0447 0.00000 181 3.1415 0.00000 182 3.1493 0.00000 183 3.1956 0.00000 184 3.2538 0.00000 185 3.3060 0.00000 186 3.3462 0.00000 187 3.6109 0.00000 188 3.6395 0.00000 189 3.6553 0.00000 190 3.6727 0.00000 191 3.8062 0.00000 192 3.8122 0.00000 193 4.0976 0.00000 194 4.1283 0.00000 195 4.2952 0.00000 196 4.2987 0.00000 197 4.3952 0.00000 198 4.4352 0.00000 199 4.5786 0.00000 200 4.6544 0.00000 201 4.7146 0.00000 202 4.8072 0.00000 203 4.8372 0.00000 204 4.9255 0.00000 205 4.9277 0.00000 206 4.9747 0.00000 207 5.0350 0.00000 208 5.1748 0.00000 209 5.1897 0.00000 210 5.3157 0.00000 211 5.4008 0.00000 212 5.4126 0.00000 213 5.4488 0.00000 214 5.5176 0.00000 215 5.6014 0.00000 216 5.6293 0.00000 217 5.6908 0.00000 218 5.6943 0.00000 219 5.7442 0.00000 220 5.7624 0.00000 221 5.8452 0.00000 222 5.8699 0.00000 223 5.9705 0.00000 224 6.0032 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.961 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.349 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.346 -0.002 -0.008 10.349 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.349 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.346 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.000 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.012 -0.042 0.016 -0.002 0.005 -0.003 0.010 0.019 -0.012 -0.014 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.007 -0.001 -0.001 -0.017 -0.042 0.001 0.010 0.097 -0.008 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.005 0.016 -0.001 0.005 -0.008 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.019 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.003 0.003 0.012 -0.012 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.014 0.001 -0.001 0.014 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.024 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289134 Edisp (eV): -5.30099 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78789.66830 79071.25366-85636.01587 -362.50884 420.23017 239.72151 Hartree 83545.69650 83846.85038-77903.16465 -164.23589 204.33378 157.42467 E(xc) -1470.26080 -1470.08685 -1473.57241 -0.91554 1.11615 0.53111 Local ************************159173.70530 484.12588 -579.66455 -385.53670 n-local -843.43292 -836.02337 -855.39353 -3.16774 1.40275 0.79864 augment 206.29548 209.64512 219.97059 2.72667 -2.95363 -0.64429 Kinetic 6055.99878 6090.18659 6264.00587 43.97046 -44.04064 -12.77611 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72066 -6.60951 -5.81553 0.04933 0.00344 -0.00806 ------------------------------------------------------------------------------------- Total 3.24106 -1.41594 -3.54159 0.04433 0.42746 -0.48924 in kB 2.79769 -1.22224 -3.05711 0.03826 0.36899 -0.42232 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.318E+01 0.185E+01 0.146E+03 -.256E+01 -.142E+01 -.147E+03 -.570E+00 -.456E+00 0.145E+01 0.283E-03 0.126E-03 -.131E-03 0.318E+01 0.185E+01 0.146E+03 -.256E+01 -.142E+01 -.147E+03 -.570E+00 -.456E+00 0.145E+01 0.283E-03 0.126E-03 -.131E-03 0.480E+00 -.392E+00 -.276E+03 -.731E+00 -.125E+00 0.275E+03 0.233E+00 0.554E+00 0.110E+01 0.217E-03 -.471E-04 -.471E-02 0.480E+00 -.392E+00 -.276E+03 -.731E+00 -.125E+00 0.275E+03 0.233E+00 0.554E+00 0.110E+01 0.217E-03 -.471E-04 -.471E-02 -.960E+01 -.884E+01 -.291E+03 0.801E+01 0.103E+02 0.285E+03 0.147E+01 -.143E+01 0.572E+01 -.149E-02 -.209E-02 -.596E-02 0.785E+01 0.472E+01 0.992E+03 -.913E+01 -.728E+01 -.998E+03 0.133E+01 0.270E+01 0.620E+01 0.243E-02 0.317E-02 -.252E-02 -.960E+01 -.884E+01 -.291E+03 0.801E+01 0.103E+02 0.285E+03 0.147E+01 -.143E+01 0.572E+01 -.149E-02 -.209E-02 -.596E-02 0.785E+01 0.472E+01 0.992E+03 -.913E+01 -.728E+01 -.998E+03 0.133E+01 0.270E+01 0.620E+01 0.243E-02 0.317E-02 -.252E-02 -.186E+03 0.106E+03 -.178E+03 0.221E+03 -.128E+03 0.167E+03 -.351E+02 0.214E+02 0.105E+02 -.353E-04 0.381E-02 -.266E-02 0.213E+03 -.147E+03 0.113E+04 -.247E+03 0.174E+03 -.114E+04 0.333E+02 -.266E+02 0.177E+02 -.348E-02 -.630E-02 -.169E-02 -.186E+03 0.106E+03 -.178E+03 0.221E+03 -.128E+03 0.167E+03 -.351E+02 0.214E+02 0.105E+02 -.354E-04 0.381E-02 -.266E-02 0.213E+03 -.147E+03 0.113E+04 -.247E+03 0.174E+03 -.114E+04 0.333E+02 -.266E+02 0.177E+02 -.348E-02 -.630E-02 -.169E-02 -.284E+02 -.917E+02 -.849E+03 0.319E+02 0.103E+03 0.879E+03 -.347E+01 -.113E+02 -.310E+02 0.452E-02 -.238E-02 -.344E-02 -.133E+02 0.232E+03 0.125E+04 0.161E+02 -.274E+03 -.129E+04 -.289E+01 0.417E+02 0.335E+02 0.172E-02 -.136E-02 0.728E-02 -.284E+02 -.917E+02 -.849E+03 0.319E+02 0.103E+03 0.879E+03 -.347E+01 -.113E+02 -.310E+02 0.452E-02 -.238E-02 -.344E-02 -.133E+02 0.232E+03 0.125E+04 0.161E+02 -.274E+03 -.129E+04 -.289E+01 0.417E+02 0.335E+02 0.172E-02 -.136E-02 0.728E-02 0.115E+02 -.195E+03 0.496E+02 -.147E+02 0.234E+03 -.818E+02 0.324E+01 -.392E+02 0.322E+02 0.205E-03 0.696E-02 0.667E-02 0.609E+02 0.988E+02 0.481E+03 -.658E+02 -.112E+03 -.452E+03 0.491E+01 0.131E+02 -.295E+02 0.763E-03 0.340E-02 -.664E-03 0.115E+02 -.195E+03 0.496E+02 -.147E+02 0.234E+03 -.818E+02 0.324E+01 -.392E+02 0.322E+02 0.205E-03 0.696E-02 0.667E-02 0.609E+02 0.988E+02 0.481E+03 -.658E+02 -.112E+03 -.452E+03 0.491E+01 0.131E+02 -.295E+02 0.763E-03 0.340E-02 -.664E-03 0.173E+03 0.147E+03 -.255E+03 -.207E+03 -.174E+03 0.249E+03 0.338E+02 0.272E+02 0.626E+01 0.948E-03 0.231E-02 0.464E-03 -.233E+03 -.103E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.763E+01 -.597E-02 0.157E-04 -.708E-03 0.173E+03 0.147E+03 -.255E+03 -.207E+03 -.174E+03 0.249E+03 0.338E+02 0.272E+02 0.626E+01 0.948E-03 0.231E-02 0.464E-03 -.233E+03 -.103E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.763E+01 -.597E-02 0.157E-04 -.708E-03 -.959E+01 -.195E+02 0.208E+03 -.276E+01 0.173E+02 -.245E+03 0.124E+02 0.222E+01 0.370E+02 -.951E-02 -.602E-02 0.480E-02 0.157E+02 0.351E+02 0.591E+03 -.716E+01 -.464E+02 -.564E+03 -.858E+01 0.113E+02 -.267E+02 0.484E-02 -.659E-02 -.732E-02 -.959E+01 -.195E+02 0.208E+03 -.276E+01 0.173E+02 -.245E+03 0.124E+02 0.222E+01 0.370E+02 -.951E-02 -.602E-02 0.480E-02 0.157E+02 0.351E+02 0.591E+03 -.716E+01 -.464E+02 -.564E+03 -.858E+01 0.113E+02 -.267E+02 0.484E-02 -.659E-02 -.732E-02 -.389E+02 0.358E+02 0.832E+02 0.763E+02 -.424E+02 -.650E+02 -.374E+02 0.653E+01 -.182E+02 -.964E-02 0.193E-01 -.902E-02 0.477E+02 -.566E+02 0.750E+03 -.715E+02 0.646E+02 -.740E+03 0.238E+02 -.792E+01 -.101E+02 -.637E-03 -.127E-01 -.129E-03 -.389E+02 0.358E+02 0.832E+02 0.763E+02 -.424E+02 -.650E+02 -.374E+02 0.653E+01 -.182E+02 -.964E-02 0.193E-01 -.902E-02 0.477E+02 -.566E+02 0.750E+03 -.715E+02 0.646E+02 -.740E+03 0.238E+02 -.792E+01 -.101E+02 -.637E-03 -.127E-01 -.129E-03 0.558E+02 -.306E+02 0.171E+03 -.765E+02 0.411E+02 -.141E+03 0.207E+02 -.105E+02 -.305E+02 -.556E-03 -.120E-01 0.628E-03 -.595E+02 -.872E+01 0.517E+03 0.454E+02 -.516E+01 -.491E+03 0.142E+02 0.139E+02 -.255E+02 0.913E-02 -.388E-02 -.276E-02 0.558E+02 -.306E+02 0.171E+03 -.765E+02 0.411E+02 -.141E+03 0.207E+02 -.105E+02 -.305E+02 -.556E-03 -.120E-01 0.628E-03 -.595E+02 -.872E+01 0.517E+03 0.454E+02 -.516E+01 -.491E+03 0.142E+02 0.139E+02 -.255E+02 0.913E-02 -.388E-02 -.276E-02 0.675E+01 -.398E+01 -.745E+03 -.248E+02 0.485E+01 0.772E+03 0.180E+02 -.755E+00 -.271E+02 0.403E-02 -.161E-01 -.681E-02 0.234E+02 0.535E+01 -.108E+04 -.417E+02 0.128E+02 0.111E+04 0.182E+02 -.181E+02 -.279E+02 0.246E-02 -.171E-02 -.137E-01 0.675E+01 -.398E+01 -.745E+03 -.248E+02 0.485E+01 0.772E+03 0.180E+02 -.755E+00 -.271E+02 0.403E-02 -.161E-01 -.681E-02 0.234E+02 0.535E+01 -.108E+04 -.417E+02 0.128E+02 0.111E+04 0.182E+02 -.181E+02 -.279E+02 0.246E-02 -.171E-02 -.137E-01 0.204E+01 0.987E+00 -.793E+03 0.133E+02 0.125E+01 0.820E+03 -.154E+02 -.224E+01 -.268E+02 0.209E-02 0.367E-02 -.127E-01 -.317E+02 0.208E+02 -.108E+04 0.638E+02 -.118E+02 0.110E+04 -.322E+02 -.909E+01 -.222E+02 -.630E-02 0.157E-01 -.151E-01 0.204E+01 0.987E+00 -.793E+03 0.133E+02 0.125E+01 0.820E+03 -.154E+02 -.224E+01 -.268E+02 0.209E-02 0.367E-02 -.127E-01 -.317E+02 0.208E+02 -.108E+04 0.638E+02 -.118E+02 0.110E+04 -.322E+02 -.909E+01 -.222E+02 -.630E-02 0.157E-01 -.151E-01 -.291E+02 -.428E+02 -.110E+04 0.523E+02 0.534E+02 0.106E+04 -.232E+02 -.106E+02 0.339E+02 0.261E-02 0.192E-02 -.174E-01 0.529E+01 -.877E+01 -.409E+03 -.406E+01 0.209E+02 0.434E+03 -.122E+01 -.121E+02 -.254E+02 0.734E-02 0.952E-02 -.742E-02 -.291E+02 -.428E+02 -.110E+04 0.523E+02 0.534E+02 0.106E+04 -.232E+02 -.106E+02 0.339E+02 0.261E-02 0.192E-02 -.174E-01 0.529E+01 -.877E+01 -.409E+03 -.406E+01 0.209E+02 0.434E+03 -.122E+01 -.121E+02 -.254E+02 0.734E-02 0.952E-02 -.742E-02 0.124E+02 -.480E+02 -.285E+02 -.144E+02 0.538E+02 0.339E+02 0.206E+01 -.588E+01 -.549E+01 -.154E-03 0.673E-04 0.435E-03 0.150E+01 0.141E+02 0.176E+03 0.300E+00 -.172E+02 -.181E+03 -.177E+01 0.300E+01 0.486E+01 0.362E-03 -.321E-03 -.327E-03 0.124E+02 -.480E+02 -.285E+02 -.144E+02 0.538E+02 0.339E+02 0.206E+01 -.588E+01 -.549E+01 -.154E-03 0.673E-04 0.435E-03 0.150E+01 0.141E+02 0.176E+03 0.300E+00 -.172E+02 -.181E+03 -.177E+01 0.300E+01 0.486E+01 0.362E-03 -.321E-03 -.327E-03 -.484E+02 0.330E+02 -.217E+01 0.543E+02 -.377E+02 0.540E+01 -.599E+01 0.471E+01 -.320E+01 0.176E-03 -.248E-03 0.433E-03 0.398E+02 -.225E+02 0.131E+03 -.451E+02 0.275E+02 -.133E+03 0.526E+01 -.504E+01 0.194E+01 0.414E-04 0.114E-04 -.748E-03 -.484E+02 0.330E+02 -.217E+01 0.543E+02 -.377E+02 0.540E+01 -.599E+01 0.471E+01 -.320E+01 0.176E-03 -.248E-03 0.433E-03 0.398E+02 -.225E+02 0.131E+03 -.451E+02 0.275E+02 -.133E+03 0.526E+01 -.504E+01 0.194E+01 0.414E-04 0.114E-04 -.748E-03 0.531E+02 0.541E+02 0.467E+02 -.589E+02 -.595E+02 -.487E+02 0.591E+01 0.551E+01 0.200E+01 -.583E-04 0.996E-03 0.220E-03 -.361E+02 -.244E+02 0.114E+03 0.423E+02 0.282E+02 -.114E+03 -.619E+01 -.384E+01 -.455E+00 -.738E-04 -.151E-03 -.263E-03 0.531E+02 0.541E+02 0.467E+02 -.589E+02 -.595E+02 -.487E+02 0.591E+01 0.551E+01 0.200E+01 -.583E-04 0.996E-03 0.220E-03 -.361E+02 -.244E+02 0.114E+03 0.423E+02 0.282E+02 -.114E+03 -.619E+01 -.384E+01 -.455E+00 -.738E-04 -.151E-03 -.263E-03 0.299E+02 -.569E+02 0.275E+02 -.332E+02 0.641E+02 -.286E+02 0.328E+01 -.719E+01 0.114E+01 0.385E-03 -.106E-02 0.202E-03 -.939E+01 0.232E+02 0.191E+03 0.101E+02 -.287E+02 -.195E+03 -.653E+00 0.559E+01 0.462E+01 -.214E-03 -.670E-03 0.626E-04 0.299E+02 -.569E+02 0.275E+02 -.332E+02 0.641E+02 -.286E+02 0.328E+01 -.719E+01 0.114E+01 0.385E-03 -.106E-02 0.202E-03 -.939E+01 0.232E+02 0.191E+03 0.101E+02 -.287E+02 -.195E+03 -.653E+00 0.559E+01 0.462E+01 -.214E-03 -.670E-03 0.626E-04 -.675E+02 -.175E+02 0.720E+02 0.748E+02 0.185E+02 -.749E+02 -.730E+01 -.107E+01 0.290E+01 -.101E-03 -.338E-03 0.675E-04 -.810E+00 -.251E+01 0.161E+03 -.238E+01 0.303E+01 -.166E+03 0.319E+01 -.499E+00 0.463E+01 -.453E-03 0.118E-03 -.957E-03 -.675E+02 -.175E+02 0.720E+02 0.748E+02 0.185E+02 -.749E+02 -.730E+01 -.107E+01 0.290E+01 -.101E-03 -.338E-03 0.675E-04 -.810E+00 -.251E+01 0.161E+03 -.238E+01 0.303E+01 -.166E+03 0.319E+01 -.499E+00 0.463E+01 -.453E-03 0.118E-03 -.957E-03 0.302E+02 0.269E+02 0.821E+02 -.324E+02 -.308E+02 -.859E+02 0.220E+01 0.387E+01 0.383E+01 0.772E-04 0.123E-03 0.401E-03 -.605E+02 -.356E+02 0.111E+03 0.673E+02 0.397E+02 -.113E+03 -.681E+01 -.409E+01 0.143E+01 -.149E-03 -.558E-03 -.483E-04 0.302E+02 0.269E+02 0.821E+02 -.324E+02 -.308E+02 -.859E+02 0.220E+01 0.387E+01 0.383E+01 0.772E-04 0.123E-03 0.401E-03 -.605E+02 -.356E+02 0.111E+03 0.673E+02 0.397E+02 -.113E+03 -.681E+01 -.409E+01 0.143E+01 -.149E-03 -.558E-03 -.483E-04 0.357E+01 -.193E+02 -.420E+02 -.480E+01 0.234E+02 0.366E+02 0.122E+01 -.416E+01 0.545E+01 -.543E-04 -.354E-04 -.179E-02 0.165E+02 0.650E+02 -.152E+03 -.170E+02 -.724E+02 0.150E+03 0.564E+00 0.740E+01 0.216E+01 -.104E-03 -.622E-05 -.264E-02 0.357E+01 -.193E+02 -.420E+02 -.480E+01 0.234E+02 0.366E+02 0.122E+01 -.416E+01 0.545E+01 -.543E-04 -.354E-04 -.179E-02 0.165E+02 0.650E+02 -.152E+03 -.170E+02 -.724E+02 0.150E+03 0.564E+00 0.740E+01 0.216E+01 -.104E-03 -.622E-05 -.264E-02 -.502E+02 0.128E+02 -.101E+03 0.565E+02 -.167E+02 0.100E+03 -.627E+01 0.383E+01 0.144E+01 -.551E-03 -.849E-04 -.140E-02 -.487E+02 -.171E+02 -.143E+03 0.548E+02 0.194E+02 0.140E+03 -.602E+01 -.224E+01 0.349E+01 -.487E-03 0.941E-04 -.254E-02 -.502E+02 0.128E+02 -.101E+03 0.565E+02 -.167E+02 0.100E+03 -.627E+01 0.383E+01 0.144E+01 -.551E-03 -.849E-04 -.140E-02 -.487E+02 -.171E+02 -.143E+03 0.548E+02 0.194E+02 0.140E+03 -.602E+01 -.224E+01 0.349E+01 -.487E-03 0.941E-04 -.254E-02 0.432E+02 0.170E+02 -.108E+03 -.489E+02 -.210E+02 0.106E+03 0.565E+01 0.395E+01 0.152E+01 0.149E-03 0.125E-03 -.172E-02 0.682E+02 -.306E+02 -.175E+03 -.757E+02 0.340E+02 0.175E+03 0.740E+01 -.348E+01 0.785E+00 0.874E-03 0.222E-03 -.251E-02 0.432E+02 0.170E+02 -.108E+03 -.489E+02 -.210E+02 0.106E+03 0.565E+01 0.395E+01 0.152E+01 0.149E-03 0.125E-03 -.172E-02 0.682E+02 -.306E+02 -.175E+03 -.757E+02 0.340E+02 0.175E+03 0.740E+01 -.348E+01 0.785E+00 0.874E-03 0.222E-03 -.251E-02 -.358E+01 -.156E+02 -.501E+02 0.463E+01 0.196E+02 0.448E+02 -.107E+01 -.397E+01 0.525E+01 0.325E-04 0.423E-03 -.133E-02 -.198E+01 0.573E+02 -.138E+03 0.106E+01 -.638E+02 0.135E+03 0.926E+00 0.659E+01 0.335E+01 -.340E-04 -.138E-03 -.289E-02 -.358E+01 -.156E+02 -.501E+02 0.463E+01 0.196E+02 0.448E+02 -.107E+01 -.397E+01 0.525E+01 0.325E-04 0.423E-03 -.133E-02 -.198E+01 0.573E+02 -.138E+03 0.106E+01 -.638E+02 0.135E+03 0.926E+00 0.659E+01 0.335E+01 -.340E-04 -.138E-03 -.289E-02 0.677E+02 -.437E+02 -.214E+03 -.745E+02 0.479E+02 0.217E+03 0.680E+01 -.423E+01 -.264E+01 -.261E-03 0.585E-04 -.205E-02 0.379E+02 0.668E+01 -.589E+01 -.445E+02 -.793E+01 0.175E+01 0.666E+01 0.122E+01 0.407E+01 -.179E-03 0.165E-04 -.706E-03 0.677E+02 -.437E+02 -.214E+03 -.745E+02 0.479E+02 0.217E+03 0.680E+01 -.423E+01 -.264E+01 -.261E-03 0.585E-04 -.205E-02 0.379E+02 0.668E+01 -.589E+01 -.445E+02 -.793E+01 0.175E+01 0.666E+01 0.122E+01 0.407E+01 -.179E-03 0.165E-04 -.706E-03 -.237E+02 0.523E+02 -.243E+03 0.260E+02 -.580E+02 0.249E+03 -.234E+01 0.574E+01 -.573E+01 0.462E-03 -.470E-03 -.161E-02 -.326E+02 0.205E+02 -.668E+01 0.389E+02 -.230E+02 0.268E+01 -.632E+01 0.253E+01 0.393E+01 0.483E-03 0.172E-03 -.366E-03 -.237E+02 0.523E+02 -.243E+03 0.260E+02 -.580E+02 0.249E+03 -.234E+01 0.574E+01 -.573E+01 0.462E-03 -.470E-03 -.161E-02 -.326E+02 0.205E+02 -.668E+01 0.389E+02 -.230E+02 0.268E+01 -.632E+01 0.253E+01 0.393E+01 0.483E-03 0.172E-03 -.366E-03 ----------------------------------------------------------------------------------------------- 0.161E+02 0.422E+02 0.133E+03 0.540E-12 0.355E-13 -.611E-11 -.161E+02 -.422E+02 -.133E+03 0.123E-01 -.578E-02 -.234E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22443 -0.10218 15.12390 0.057541 -0.011203 -0.031810 3.38080 4.84811 15.12390 0.057541 -0.011203 -0.031810 6.98135 9.11666 21.20131 -0.024414 0.025654 -0.000619 3.37612 4.16636 21.20131 -0.024414 0.025654 -0.000619 3.22130 8.18495 18.96953 -0.123173 0.036771 0.026321 3.81163 1.53934 12.62402 0.049302 0.137610 -0.044012 6.82653 3.23465 18.96953 -0.123173 0.036771 0.026321 0.20639 6.48964 12.62402 0.049302 0.137610 -0.044012 0.86169 2.44685 18.74133 0.063052 -0.040194 0.012865 6.32552 7.43931 12.32371 -0.018198 -0.072840 0.020081 4.46693 7.39715 18.74133 0.063052 -0.040194 0.012865 2.72028 2.48902 12.32371 -0.018198 -0.072840 0.020081 3.32178 8.77652 20.41624 0.018963 -0.001495 -0.034341 3.88978 0.39196 11.75352 -0.044453 0.017243 0.062651 6.92702 3.82623 20.41624 0.018963 -0.001495 -0.034341 0.28455 5.34225 11.75352 -0.044453 0.017243 0.062651 3.07089 9.29071 18.05067 0.026480 -0.011729 0.041384 3.58502 1.01158 14.09598 -0.056025 -0.039163 -0.063269 6.67613 4.34042 18.05067 0.026480 -0.011729 0.041384 -0.02021 5.96187 14.09598 -0.056025 -0.039163 -0.063269 2.06546 7.25489 18.96887 0.036862 -0.002284 0.020552 5.11768 2.30365 12.69354 0.040134 -0.017939 0.013281 5.67070 2.30459 18.96887 0.036862 -0.002284 0.020552 1.51245 7.25395 12.69354 0.040134 -0.017939 0.013281 1.16645 0.66678 16.48974 0.003514 0.031331 0.039121 5.39980 8.83506 14.23585 -0.032724 -0.007304 -0.012782 4.77168 5.61708 16.48974 0.003514 0.031331 0.039121 1.79456 3.88476 14.23585 -0.032724 -0.007304 -0.012782 1.89574 5.17167 16.68549 -0.024785 -0.070499 -0.007607 4.86236 4.64671 13.82704 -0.034731 0.054475 0.060193 5.50097 0.22138 16.68549 -0.024785 -0.070499 -0.007607 1.25713 9.59701 13.82704 -0.034731 0.054475 0.060193 0.52604 7.74976 15.87705 0.000667 -0.038616 -0.062771 6.65886 1.92200 14.66099 0.025327 -0.013147 0.054365 4.13128 2.79946 15.87705 0.000667 -0.038616 -0.062771 3.05363 6.87230 14.66099 0.025327 -0.013147 0.054365 1.26410 0.61828 20.60534 -0.039107 0.084956 0.017454 1.31554 7.89713 21.95471 -0.063746 0.015540 0.026020 4.86933 5.56857 20.60534 -0.039107 0.084956 0.017454 4.92078 2.94683 21.95471 -0.063746 0.015540 0.026020 1.77806 5.44496 20.78482 -0.011358 -0.013790 0.031699 1.93947 2.84620 22.09076 -0.016477 -0.052454 -0.083934 5.38329 0.49467 20.78482 -0.011358 -0.013790 0.031699 5.54470 7.79650 22.09076 -0.016477 -0.052454 -0.083934 3.47105 5.08551 23.12896 -0.005520 0.028956 0.012361 3.27973 3.27751 19.42454 0.020987 0.039758 0.065679 7.07629 0.13521 23.12896 -0.005520 0.028956 0.012361 6.88496 8.22780 19.42454 0.020987 0.039758 0.065679 0.93682 1.34468 17.15139 0.014600 -0.023949 -0.019182 5.71228 8.31754 13.39395 0.035781 -0.045701 -0.004224 4.54206 6.29497 17.15139 0.014600 -0.023949 -0.019182 2.10705 3.36725 13.39395 0.035781 -0.045701 -0.004224 1.87076 0.12035 16.88964 -0.023515 0.013550 0.009016 4.71080 9.50437 13.96865 -0.008518 -0.002492 0.018774 5.47599 5.07064 16.88964 -0.023515 0.013550 0.009016 1.10557 4.55407 13.96865 -0.008518 -0.002492 0.018774 1.19021 4.54000 16.44735 0.047872 0.043474 -0.004857 5.71838 5.16073 13.88230 -0.017556 -0.049987 -0.015327 4.79545 9.49029 16.44735 0.047872 0.043474 -0.004857 2.11314 0.21044 13.88230 -0.017556 -0.049987 -0.015327 1.47293 6.05042 16.53508 -0.007617 0.052595 0.030927 4.96790 3.87062 13.20215 0.034812 0.005810 -0.011081 5.07817 1.10013 16.53508 -0.007617 0.052595 0.030927 1.36266 8.82092 13.20215 0.034812 0.005810 -0.011081 1.43515 7.87850 15.51223 -0.037612 -0.008052 0.014351 6.06920 2.02750 13.80581 -0.008557 0.010842 -0.046861 5.04038 2.92821 15.51223 -0.037612 -0.008052 0.014351 2.46397 6.97780 13.80581 -0.008557 0.010842 -0.046861 0.16579 7.06273 15.17974 0.025487 0.032878 0.024952 0.27564 2.42015 14.47647 0.004954 -0.012187 -0.024193 3.77102 2.11243 15.17974 0.025487 0.032878 0.024952 3.88088 7.37045 14.47647 0.004954 -0.012187 -0.024193 1.09459 1.22001 19.80892 -0.013790 -0.053062 0.024392 1.25036 6.95066 21.66589 0.006540 -0.026678 0.000124 4.69983 6.17031 19.80892 -0.013790 -0.053062 0.024392 4.85559 2.00037 21.66589 0.006540 -0.026678 0.000124 2.09687 0.10887 20.40230 0.024529 -0.047040 -0.012210 2.13781 8.19280 21.46456 0.050090 0.036003 -0.019259 5.70211 5.05916 20.40230 0.024529 -0.047040 -0.012210 5.74304 3.24250 21.46456 0.050090 0.036003 -0.019259 0.97430 4.88195 20.55725 -0.001871 0.015795 -0.023890 1.05618 3.25400 21.99049 -0.002500 -0.024638 -0.074044 4.57954 -0.06835 20.55725 -0.001871 0.015795 -0.023890 4.66142 8.20430 21.99049 -0.002500 -0.024638 -0.074044 1.93401 6.05418 19.98305 -0.004093 0.000069 -0.027572 1.80170 1.96937 21.62908 0.025040 0.033708 0.035762 5.53925 1.10388 19.98305 -0.004093 0.000069 -0.027572 5.40694 6.91966 21.62908 0.025040 0.033708 0.035762 2.68299 5.55294 23.45463 0.020642 0.012907 0.015751 2.45258 3.11847 18.91093 -0.005931 -0.022260 -0.038656 6.28822 0.60265 23.45463 0.020642 0.012907 0.015751 6.05781 8.06876 18.91093 -0.005931 -0.022260 -0.038656 0.10951 -0.51979 23.80610 -0.012711 -0.003707 0.016488 0.46390 7.90617 18.92461 0.005805 -0.017513 -0.032065 3.71475 4.43051 23.80610 -0.012711 -0.003707 0.016488 4.06913 2.95588 18.92461 0.005805 -0.017513 -0.032065 ----------------------------------------------------------------------------------- total drift: -0.001137 0.001514 0.002385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6647502379 eV energy without entropy= -504.6612998861 energy(sigma->0) = -504.66302506 d Force = 0.4081834E-02[ 0.568E-03, 0.760E-02] d Energy = 0.4119618E-02-0.378E-04 d Force = 0.1358903E+02[ 0.137E+02, 0.135E+02] d Ewald = 0.1358910E+02-0.690E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3758066E-03 (-0.1518673E+00) number of electron 320.0000021 magnetization augmentation part 24.2883930 magnetization free energy = -0.499364133581E+03 energy without entropy= -0.499361275391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2766970E-02 (-0.2979866E-02) number of electron 320.0000021 magnetization augmentation part 24.2869556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.499366900551E+03 energy without entropy= -0.499363676654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1301599E-03 (-0.4619501E-04) number of electron 320.0000021 magnetization augmentation part 24.2882136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 1.0153 1.8745 free energy = -0.499366770391E+03 energy without entropy= -0.499363800629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1745252E-04 (-0.3136791E-04) number of electron 320.0000021 magnetization augmentation part 24.2874164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.2197 0.9404 0.9404 free energy = -0.499366752939E+03 energy without entropy= -0.499363453906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4666865E-05 (-0.5966415E-05) number of electron 320.0000021 magnetization augmentation part 24.2874164 magnetization free energy = -0.499366757605E+03 energy without entropy= -0.499363729746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5662 2 -41.5662 3 -44.6658 4 -44.6658 5-100.0341 6 -95.9360 7-100.0341 8 -95.9360 9 -79.8286 10 -75.5856 11 -79.8286 12 -75.5856 13 -80.0795 14 -75.2198 15 -80.0795 16 -75.2198 17 -79.3639 18 -76.1025 19 -79.3639 20 -76.1025 21 -79.7047 22 -75.8425 23 -79.7047 24 -75.8425 25 -78.4736 26 -77.0340 27 -78.4736 28 -77.0340 29 -78.4512 30 -76.5554 31 -78.4512 32 -76.5554 33 -77.4961 34 -77.2425 35 -77.4961 36 -77.2425 37 -80.7605 38 -80.7570 39 -80.7605 40 -80.7570 41 -80.6593 42 -80.8440 43 -80.6593 44 -80.8440 45 -81.7485 46 -79.9399 47 -81.7485 48 -79.9399 49 -42.4099 50 -39.4153 51 -42.4099 52 -39.4153 53 -42.2503 54 -40.3586 55 -42.2503 56 -40.3586 57 -42.3346 58 -39.8018 59 -42.3346 60 -39.8018 61 -41.9216 62 -39.6517 63 -41.9216 64 -39.6517 65 -41.2874 66 -39.5813 67 -41.2874 68 -39.5813 69 -39.9880 70 -40.9769 71 -39.9880 72 -40.9769 73 -43.6591 74 -44.2623 75 -43.6591 76 -44.2623 77 -44.0701 78 -44.0357 79 -44.0701 80 -44.0357 81 -43.8246 82 -44.7625 83 -43.8246 84 -44.7625 85 -43.4781 86 -44.0418 87 -43.4781 88 -44.0418 89 -45.6348 90 -43.3073 91 -45.6348 92 -43.3073 93 -45.5391 94 -43.2331 95 -45.5391 96 -43.2331 E-fermi : -1.7424 XC(G=0): -4.2782 alpha+bet : -3.1374 Fermi energy: -1.7423912169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4763 2.00000 2 -28.4584 2.00000 3 -26.4586 2.00000 4 -26.4495 2.00000 5 -25.7500 2.00000 6 -25.6694 2.00000 7 -25.5675 2.00000 8 -25.5066 2.00000 9 -25.4270 2.00000 10 -25.2358 2.00000 11 -25.0928 2.00000 12 -25.0834 2.00000 13 -24.6213 2.00000 14 -24.6186 2.00000 15 -24.3389 2.00000 16 -24.3375 2.00000 17 -24.3176 2.00000 18 -24.3155 2.00000 19 -24.2886 2.00000 20 -24.2844 2.00000 21 -24.0995 2.00000 22 -23.9899 2.00000 23 -23.2676 2.00000 24 -23.2396 2.00000 25 -23.1539 2.00000 26 -23.1482 2.00000 27 -22.1180 2.00000 28 -22.1177 2.00000 29 -21.7565 2.00000 30 -21.7499 2.00000 31 -21.5667 2.00000 32 -21.4847 2.00000 33 -21.2067 2.00000 34 -21.1038 2.00000 35 -20.2791 2.00000 36 -20.2254 2.00000 37 -20.1768 2.00000 38 -20.1480 2.00000 39 -20.0264 2.00000 40 -19.9493 2.00000 41 -14.8014 2.00000 42 -14.3879 2.00000 43 -14.3164 2.00000 44 -14.3017 2.00000 45 -13.8429 2.00000 46 -13.7164 2.00000 47 -13.4173 2.00000 48 -13.2538 2.00000 49 -13.0647 2.00000 50 -12.9970 2.00000 51 -12.9422 2.00000 52 -12.8260 2.00000 53 -12.7461 2.00000 54 -12.6361 2.00000 55 -12.0630 2.00000 56 -11.8514 2.00000 57 -11.6855 2.00000 58 -11.5833 2.00000 59 -11.5515 2.00000 60 -11.3889 2.00000 61 -11.3337 2.00000 62 -11.1683 2.00000 63 -10.9890 2.00000 64 -10.8856 2.00000 65 -10.8105 2.00000 66 -10.7726 2.00000 67 -10.7004 2.00000 68 -10.6062 2.00000 69 -10.5429 2.00000 70 -10.5068 2.00000 71 -10.4018 2.00000 72 -10.2145 2.00000 73 -10.1367 2.00000 74 -10.0471 2.00000 75 -10.0402 2.00000 76 -9.9702 2.00000 77 -9.9065 2.00000 78 -9.7574 2.00000 79 -9.7385 2.00000 80 -9.7272 2.00000 81 -9.6657 2.00000 82 -9.6222 2.00000 83 -9.5339 2.00000 84 -9.3908 2.00000 85 -9.1285 2.00000 86 -8.8564 2.00000 87 -8.6729 2.00000 88 -8.6670 2.00000 89 -8.5478 2.00000 90 -8.4546 2.00000 91 -8.4474 2.00000 92 -8.4022 2.00000 93 -8.3968 2.00000 94 -8.3339 2.00000 95 -8.1585 2.00000 96 -8.1222 2.00000 97 -8.0936 2.00000 98 -8.0134 2.00000 99 -7.9822 2.00000 100 -7.9562 2.00000 101 -7.9398 2.00000 102 -7.9044 2.00000 103 -7.8377 2.00000 104 -7.8172 2.00000 105 -7.8016 2.00000 106 -7.7894 2.00000 107 -7.7120 2.00000 108 -7.6961 2.00000 109 -7.6923 2.00000 110 -7.6394 2.00000 111 -7.5998 2.00000 112 -7.4646 2.00000 113 -7.4166 2.00000 114 -7.2492 2.00000 115 -7.0437 2.00000 116 -6.8745 2.00000 117 -6.8263 2.00000 118 -6.7513 2.00000 119 -6.7145 2.00000 120 -6.7024 2.00000 121 -6.6576 2.00000 122 -6.6260 2.00000 123 -6.4168 2.00000 124 -6.4133 2.00000 125 -6.2559 2.00000 126 -6.2519 2.00000 127 -6.1580 2.00000 128 -6.1521 2.00000 129 -6.1140 2.00000 130 -5.9947 2.00000 131 -5.9711 2.00000 132 -5.9404 2.00000 133 -5.3420 2.00000 134 -5.3082 2.00000 135 -5.2752 2.00000 136 -5.1940 2.00000 137 -4.9811 2.00000 138 -4.9274 2.00000 139 -4.7976 2.00000 140 -4.6842 2.00000 141 -4.4640 2.00000 142 -4.4226 2.00000 143 -4.3434 2.00000 144 -4.2178 2.00000 145 -4.1914 2.00000 146 -4.0807 2.00000 147 -3.8529 2.00000 148 -3.8314 2.00000 149 -3.7064 2.00000 150 -3.7034 2.00000 151 -3.5974 2.00000 152 -3.5890 2.00000 153 -3.4608 2.00000 154 -3.3503 2.00000 155 -2.3745 2.00000 156 -2.3151 2.00000 157 -2.1670 2.00000 158 -2.0644 2.00000 159 -1.8470 1.99691 160 -1.8194 1.97055 161 -1.6851 0.10531 162 -0.4877 0.00000 163 -0.0675 0.00000 164 0.1901 0.00000 165 0.7449 0.00000 166 1.1006 0.00000 167 1.4230 0.00000 168 1.7223 0.00000 169 1.8434 0.00000 170 1.9068 0.00000 171 1.9636 0.00000 172 2.1437 0.00000 173 2.4227 0.00000 174 2.4886 0.00000 175 2.7021 0.00000 176 2.7030 0.00000 177 2.8144 0.00000 178 2.8810 0.00000 179 2.9170 0.00000 180 2.9741 0.00000 181 2.9768 0.00000 182 3.0793 0.00000 183 3.1370 0.00000 184 3.2061 0.00000 185 3.2481 0.00000 186 3.4684 0.00000 187 3.4980 0.00000 188 3.6872 0.00000 189 3.6988 0.00000 190 3.7617 0.00000 191 3.8491 0.00000 192 3.9324 0.00000 193 4.0086 0.00000 194 4.1367 0.00000 195 4.1822 0.00000 196 4.2065 0.00000 197 4.3119 0.00000 198 4.3588 0.00000 199 4.4550 0.00000 200 4.4787 0.00000 201 4.6696 0.00000 202 4.7734 0.00000 203 4.8835 0.00000 204 4.9574 0.00000 205 5.0764 0.00000 206 5.1711 0.00000 207 5.2046 0.00000 208 5.2426 0.00000 209 5.2534 0.00000 210 5.3277 0.00000 211 5.3783 0.00000 212 5.4187 0.00000 213 5.5106 0.00000 214 5.5695 0.00000 215 5.6432 0.00000 216 5.6448 0.00000 217 5.7194 0.00000 218 5.7686 0.00000 219 5.8025 0.00000 220 5.8773 0.00000 221 5.9139 0.00000 222 5.9268 0.00000 223 5.9408 0.00000 224 6.0643 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4695 2.00000 2 -28.4605 2.00000 3 -26.4560 2.00000 4 -26.4514 2.00000 5 -25.7331 2.00000 6 -25.6934 2.00000 7 -25.5547 2.00000 8 -25.5239 2.00000 9 -25.3806 2.00000 10 -25.2831 2.00000 11 -25.1026 2.00000 12 -25.0975 2.00000 13 -24.6853 2.00000 14 -24.6722 2.00000 15 -24.3751 2.00000 16 -24.3635 2.00000 17 -24.3311 2.00000 18 -24.3202 2.00000 19 -24.1855 2.00000 20 -24.1564 2.00000 21 -24.0707 2.00000 22 -23.9952 2.00000 23 -23.2631 2.00000 24 -23.2493 2.00000 25 -23.1510 2.00000 26 -23.1485 2.00000 27 -22.1150 2.00000 28 -22.1146 2.00000 29 -21.7843 2.00000 30 -21.7839 2.00000 31 -21.5217 2.00000 32 -21.4808 2.00000 33 -21.1745 2.00000 34 -21.1258 2.00000 35 -20.2594 2.00000 36 -20.2294 2.00000 37 -20.1857 2.00000 38 -20.1741 2.00000 39 -19.9994 2.00000 40 -19.9614 2.00000 41 -14.7872 2.00000 42 -14.6085 2.00000 43 -14.3166 2.00000 44 -14.3068 2.00000 45 -13.8485 2.00000 46 -13.7669 2.00000 47 -13.3356 2.00000 48 -13.2992 2.00000 49 -13.1141 2.00000 50 -13.0504 2.00000 51 -12.9648 2.00000 52 -12.9094 2.00000 53 -12.6952 2.00000 54 -12.5383 2.00000 55 -11.9761 2.00000 56 -11.9122 2.00000 57 -11.5693 2.00000 58 -11.5095 2.00000 59 -11.4208 2.00000 60 -11.3039 2.00000 61 -11.2513 2.00000 62 -11.1662 2.00000 63 -10.9484 2.00000 64 -10.8923 2.00000 65 -10.7661 2.00000 66 -10.7179 2.00000 67 -10.7014 2.00000 68 -10.6927 2.00000 69 -10.5830 2.00000 70 -10.5604 2.00000 71 -10.2997 2.00000 72 -10.1948 2.00000 73 -10.1421 2.00000 74 -10.0476 2.00000 75 -10.0210 2.00000 76 -9.9698 2.00000 77 -9.9213 2.00000 78 -9.8981 2.00000 79 -9.7159 2.00000 80 -9.7042 2.00000 81 -9.6738 2.00000 82 -9.6026 2.00000 83 -9.4800 2.00000 84 -9.3744 2.00000 85 -9.0667 2.00000 86 -8.8474 2.00000 87 -8.7814 2.00000 88 -8.6980 2.00000 89 -8.5493 2.00000 90 -8.4767 2.00000 91 -8.4541 2.00000 92 -8.4488 2.00000 93 -8.3127 2.00000 94 -8.2830 2.00000 95 -8.1423 2.00000 96 -8.1035 2.00000 97 -8.0760 2.00000 98 -8.0677 2.00000 99 -8.0481 2.00000 100 -8.0197 2.00000 101 -7.9932 2.00000 102 -7.9797 2.00000 103 -7.9060 2.00000 104 -7.8585 2.00000 105 -7.7799 2.00000 106 -7.7445 2.00000 107 -7.6943 2.00000 108 -7.6531 2.00000 109 -7.6292 2.00000 110 -7.6074 2.00000 111 -7.5927 2.00000 112 -7.4598 2.00000 113 -7.4208 2.00000 114 -7.3995 2.00000 115 -6.9815 2.00000 116 -6.9452 2.00000 117 -6.8129 2.00000 118 -6.7776 2.00000 119 -6.7225 2.00000 120 -6.7221 2.00000 121 -6.6308 2.00000 122 -6.5802 2.00000 123 -6.3588 2.00000 124 -6.3197 2.00000 125 -6.2849 2.00000 126 -6.2745 2.00000 127 -6.2204 2.00000 128 -6.1349 2.00000 129 -6.1088 2.00000 130 -6.0965 2.00000 131 -6.0463 2.00000 132 -6.0132 2.00000 133 -5.3532 2.00000 134 -5.3183 2.00000 135 -5.2810 2.00000 136 -5.2036 2.00000 137 -4.9597 2.00000 138 -4.9260 2.00000 139 -4.7862 2.00000 140 -4.7323 2.00000 141 -4.4463 2.00000 142 -4.4400 2.00000 143 -4.2868 2.00000 144 -4.2357 2.00000 145 -4.1941 2.00000 146 -4.1550 2.00000 147 -3.8617 2.00000 148 -3.8556 2.00000 149 -3.6900 2.00000 150 -3.6733 2.00000 151 -3.6094 2.00000 152 -3.6042 2.00000 153 -3.4231 2.00000 154 -3.3678 2.00000 155 -2.3476 2.00000 156 -2.3194 2.00000 157 -2.1380 2.00000 158 -2.0874 2.00000 159 -1.8468 1.99686 160 -1.8335 1.99005 161 -1.3315 0.00000 162 -0.5934 0.00000 163 0.1843 0.00000 164 0.2335 0.00000 165 0.5602 0.00000 166 0.9982 0.00000 167 1.3483 0.00000 168 1.5135 0.00000 169 1.6962 0.00000 170 1.8054 0.00000 171 2.1126 0.00000 172 2.2644 0.00000 173 2.4115 0.00000 174 2.4461 0.00000 175 2.5880 0.00000 176 2.6849 0.00000 177 2.7305 0.00000 178 2.8904 0.00000 179 3.0267 0.00000 180 3.0843 0.00000 181 3.1398 0.00000 182 3.1565 0.00000 183 3.2860 0.00000 184 3.3173 0.00000 185 3.3327 0.00000 186 3.4191 0.00000 187 3.4543 0.00000 188 3.6563 0.00000 189 3.7324 0.00000 190 3.7710 0.00000 191 3.8622 0.00000 192 4.0407 0.00000 193 4.0432 0.00000 194 4.1412 0.00000 195 4.1444 0.00000 196 4.3693 0.00000 197 4.4361 0.00000 198 4.5180 0.00000 199 4.5313 0.00000 200 4.6403 0.00000 201 4.7325 0.00000 202 4.7436 0.00000 203 4.8189 0.00000 204 4.8984 0.00000 205 4.9051 0.00000 206 4.9914 0.00000 207 5.0643 0.00000 208 5.1467 0.00000 209 5.1756 0.00000 210 5.3615 0.00000 211 5.3759 0.00000 212 5.4438 0.00000 213 5.4693 0.00000 214 5.5151 0.00000 215 5.5856 0.00000 216 5.5976 0.00000 217 5.6604 0.00000 218 5.7791 0.00000 219 5.7888 0.00000 220 5.8315 0.00000 221 5.9136 0.00000 222 5.9282 0.00000 223 5.9902 0.00000 224 6.0025 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4674 2.00000 2 -28.4674 2.00000 3 -26.4540 2.00000 4 -26.4540 2.00000 5 -25.7039 2.00000 6 -25.7039 2.00000 7 -25.5806 2.00000 8 -25.5806 2.00000 9 -25.2641 2.00000 10 -25.2641 2.00000 11 -25.1217 2.00000 12 -25.1217 2.00000 13 -24.6194 2.00000 14 -24.6194 2.00000 15 -24.3285 2.00000 16 -24.3285 2.00000 17 -24.3262 2.00000 18 -24.3262 2.00000 19 -24.2878 2.00000 20 -24.2878 2.00000 21 -24.0396 2.00000 22 -24.0396 2.00000 23 -23.2543 2.00000 24 -23.2543 2.00000 25 -23.1509 2.00000 26 -23.1509 2.00000 27 -22.1179 2.00000 28 -22.1179 2.00000 29 -21.7545 2.00000 30 -21.7545 2.00000 31 -21.5237 2.00000 32 -21.5237 2.00000 33 -21.1590 2.00000 34 -21.1590 2.00000 35 -20.2483 2.00000 36 -20.2483 2.00000 37 -20.1623 2.00000 38 -20.1623 2.00000 39 -19.9887 2.00000 40 -19.9887 2.00000 41 -14.6489 2.00000 42 -14.6489 2.00000 43 -14.3125 2.00000 44 -14.3125 2.00000 45 -13.5986 2.00000 46 -13.5986 2.00000 47 -13.4396 2.00000 48 -13.4396 2.00000 49 -13.0287 2.00000 50 -13.0287 2.00000 51 -12.9010 2.00000 52 -12.9010 2.00000 53 -12.7585 2.00000 54 -12.7585 2.00000 55 -11.8807 2.00000 56 -11.8807 2.00000 57 -11.6090 2.00000 58 -11.6090 2.00000 59 -11.4558 2.00000 60 -11.4558 2.00000 61 -11.3122 2.00000 62 -11.3122 2.00000 63 -10.8867 2.00000 64 -10.8867 2.00000 65 -10.7654 2.00000 66 -10.7654 2.00000 67 -10.6992 2.00000 68 -10.6992 2.00000 69 -10.6489 2.00000 70 -10.6489 2.00000 71 -10.2696 2.00000 72 -10.2696 2.00000 73 -10.0589 2.00000 74 -10.0589 2.00000 75 -9.9489 2.00000 76 -9.9489 2.00000 77 -9.8349 2.00000 78 -9.8349 2.00000 79 -9.7482 2.00000 80 -9.7482 2.00000 81 -9.6515 2.00000 82 -9.6515 2.00000 83 -9.4870 2.00000 84 -9.4870 2.00000 85 -8.9325 2.00000 86 -8.9325 2.00000 87 -8.6773 2.00000 88 -8.6773 2.00000 89 -8.5190 2.00000 90 -8.5190 2.00000 91 -8.4244 2.00000 92 -8.4244 2.00000 93 -8.3933 2.00000 94 -8.3933 2.00000 95 -8.1338 2.00000 96 -8.1338 2.00000 97 -8.0425 2.00000 98 -8.0425 2.00000 99 -8.0133 2.00000 100 -8.0133 2.00000 101 -7.9300 2.00000 102 -7.9300 2.00000 103 -7.8319 2.00000 104 -7.8319 2.00000 105 -7.7561 2.00000 106 -7.7561 2.00000 107 -7.6960 2.00000 108 -7.6960 2.00000 109 -7.6240 2.00000 110 -7.6240 2.00000 111 -7.4760 2.00000 112 -7.4760 2.00000 113 -7.3945 2.00000 114 -7.3945 2.00000 115 -7.0192 2.00000 116 -7.0192 2.00000 117 -6.8137 2.00000 118 -6.8137 2.00000 119 -6.7623 2.00000 120 -6.7623 2.00000 121 -6.5910 2.00000 122 -6.5910 2.00000 123 -6.3714 2.00000 124 -6.3714 2.00000 125 -6.2343 2.00000 126 -6.2343 2.00000 127 -6.1412 2.00000 128 -6.1412 2.00000 129 -6.0713 2.00000 130 -6.0713 2.00000 131 -5.9730 2.00000 132 -5.9730 2.00000 133 -5.2908 2.00000 134 -5.2908 2.00000 135 -5.2409 2.00000 136 -5.2409 2.00000 137 -4.9642 2.00000 138 -4.9642 2.00000 139 -4.7350 2.00000 140 -4.7350 2.00000 141 -4.4315 2.00000 142 -4.4315 2.00000 143 -4.2589 2.00000 144 -4.2589 2.00000 145 -4.1842 2.00000 146 -4.1842 2.00000 147 -3.8532 2.00000 148 -3.8532 2.00000 149 -3.6726 2.00000 150 -3.6726 2.00000 151 -3.6275 2.00000 152 -3.6275 2.00000 153 -3.3980 2.00000 154 -3.3980 2.00000 155 -2.3374 2.00000 156 -2.3374 2.00000 157 -2.1157 2.00000 158 -2.1157 2.00000 159 -1.8378 1.99301 160 -1.8378 1.99301 161 -1.2723 0.00000 162 -1.2723 0.00000 163 0.3111 0.00000 164 0.3111 0.00000 165 1.1299 0.00000 166 1.1299 0.00000 167 1.3408 0.00000 168 1.3408 0.00000 169 1.7594 0.00000 170 1.7594 0.00000 171 2.0283 0.00000 172 2.0283 0.00000 173 2.4295 0.00000 174 2.4295 0.00000 175 2.6298 0.00000 176 2.6298 0.00000 177 2.8899 0.00000 178 2.8899 0.00000 179 3.0229 0.00000 180 3.0229 0.00000 181 3.1057 0.00000 182 3.1057 0.00000 183 3.2608 0.00000 184 3.2608 0.00000 185 3.2801 0.00000 186 3.2801 0.00000 187 3.5453 0.00000 188 3.5453 0.00000 189 3.7011 0.00000 190 3.7011 0.00000 191 3.9283 0.00000 192 3.9283 0.00000 193 4.2281 0.00000 194 4.2281 0.00000 195 4.3292 0.00000 196 4.3292 0.00000 197 4.4656 0.00000 198 4.4656 0.00000 199 4.5752 0.00000 200 4.5752 0.00000 201 4.7123 0.00000 202 4.7123 0.00000 203 4.8657 0.00000 204 4.8657 0.00000 205 4.9368 0.00000 206 4.9368 0.00000 207 5.0733 0.00000 208 5.0733 0.00000 209 5.1376 0.00000 210 5.1376 0.00000 211 5.3883 0.00000 212 5.3883 0.00000 213 5.4732 0.00000 214 5.4732 0.00000 215 5.5595 0.00000 216 5.5595 0.00000 217 5.6578 0.00000 218 5.6578 0.00000 219 5.7301 0.00000 220 5.7301 0.00000 221 5.8198 0.00000 222 5.8198 0.00000 223 5.9014 0.00000 224 5.9014 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4655 2.00000 2 -28.4645 2.00000 3 -26.4539 2.00000 4 -26.4534 2.00000 5 -25.7002 2.00000 6 -25.6887 2.00000 7 -25.6012 2.00000 8 -25.5894 2.00000 9 -25.2681 2.00000 10 -25.2387 2.00000 11 -25.1747 2.00000 12 -25.1008 2.00000 13 -24.6895 2.00000 14 -24.6840 2.00000 15 -24.3721 2.00000 16 -24.3639 2.00000 17 -24.3262 2.00000 18 -24.3251 2.00000 19 -24.1828 2.00000 20 -24.1598 2.00000 21 -24.0515 2.00000 22 -24.0077 2.00000 23 -23.2628 2.00000 24 -23.2488 2.00000 25 -23.1513 2.00000 26 -23.1493 2.00000 27 -22.1160 2.00000 28 -22.1136 2.00000 29 -21.7931 2.00000 30 -21.7805 2.00000 31 -21.5104 2.00000 32 -21.4797 2.00000 33 -21.1804 2.00000 34 -21.1267 2.00000 35 -20.2600 2.00000 36 -20.2312 2.00000 37 -20.1821 2.00000 38 -20.1748 2.00000 39 -20.0071 2.00000 40 -19.9541 2.00000 41 -14.7253 2.00000 42 -14.7092 2.00000 43 -14.3203 2.00000 44 -14.3050 2.00000 45 -13.7159 2.00000 46 -13.6837 2.00000 47 -13.4155 2.00000 48 -13.3993 2.00000 49 -13.1109 2.00000 50 -13.0892 2.00000 51 -12.9568 2.00000 52 -12.9399 2.00000 53 -12.7064 2.00000 54 -12.5578 2.00000 55 -11.8467 2.00000 56 -11.7346 2.00000 57 -11.6559 2.00000 58 -11.6256 2.00000 59 -11.4138 2.00000 60 -11.3311 2.00000 61 -11.2774 2.00000 62 -11.1096 2.00000 63 -10.9517 2.00000 64 -10.8778 2.00000 65 -10.7935 2.00000 66 -10.7320 2.00000 67 -10.7308 2.00000 68 -10.7021 2.00000 69 -10.6243 2.00000 70 -10.5349 2.00000 71 -10.2328 2.00000 72 -10.1922 2.00000 73 -10.0957 2.00000 74 -10.0816 2.00000 75 -10.0214 2.00000 76 -9.9333 2.00000 77 -9.9201 2.00000 78 -9.9014 2.00000 79 -9.7137 2.00000 80 -9.6914 2.00000 81 -9.6658 2.00000 82 -9.6180 2.00000 83 -9.4519 2.00000 84 -9.4494 2.00000 85 -8.9977 2.00000 86 -8.9686 2.00000 87 -8.7781 2.00000 88 -8.7023 2.00000 89 -8.5694 2.00000 90 -8.5360 2.00000 91 -8.4684 2.00000 92 -8.4279 2.00000 93 -8.2919 2.00000 94 -8.2751 2.00000 95 -8.1547 2.00000 96 -8.1191 2.00000 97 -8.0996 2.00000 98 -8.0913 2.00000 99 -8.0265 2.00000 100 -7.9879 2.00000 101 -7.9573 2.00000 102 -7.9556 2.00000 103 -7.8630 2.00000 104 -7.8180 2.00000 105 -7.8067 2.00000 106 -7.7582 2.00000 107 -7.7038 2.00000 108 -7.6313 2.00000 109 -7.6305 2.00000 110 -7.5999 2.00000 111 -7.4916 2.00000 112 -7.4708 2.00000 113 -7.3965 2.00000 114 -7.3626 2.00000 115 -7.0896 2.00000 116 -6.9588 2.00000 117 -6.9115 2.00000 118 -6.8013 2.00000 119 -6.7681 2.00000 120 -6.6707 2.00000 121 -6.6032 2.00000 122 -6.5555 2.00000 123 -6.3931 2.00000 124 -6.3358 2.00000 125 -6.2901 2.00000 126 -6.2226 2.00000 127 -6.2076 2.00000 128 -6.1539 2.00000 129 -6.1154 2.00000 130 -6.0838 2.00000 131 -6.0304 2.00000 132 -6.0261 2.00000 133 -5.3761 2.00000 134 -5.2963 2.00000 135 -5.2745 2.00000 136 -5.1701 2.00000 137 -4.9593 2.00000 138 -4.9134 2.00000 139 -4.7863 2.00000 140 -4.7722 2.00000 141 -4.4811 2.00000 142 -4.3763 2.00000 143 -4.3122 2.00000 144 -4.2492 2.00000 145 -4.1803 2.00000 146 -4.1482 2.00000 147 -3.8628 2.00000 148 -3.8482 2.00000 149 -3.7262 2.00000 150 -3.6469 2.00000 151 -3.6266 2.00000 152 -3.6098 2.00000 153 -3.4062 2.00000 154 -3.3654 2.00000 155 -2.3630 2.00000 156 -2.3148 2.00000 157 -2.1442 2.00000 158 -2.0745 2.00000 159 -1.8459 1.99657 160 -1.8303 1.98712 161 -1.0502 0.00000 162 -0.9291 0.00000 163 0.0455 0.00000 164 0.1023 0.00000 165 0.7974 0.00000 166 1.0051 0.00000 167 1.5018 0.00000 168 1.5471 0.00000 169 1.9056 0.00000 170 1.9211 0.00000 171 2.0276 0.00000 172 2.1255 0.00000 173 2.4809 0.00000 174 2.5070 0.00000 175 2.5958 0.00000 176 2.6922 0.00000 177 2.8025 0.00000 178 2.8089 0.00000 179 2.9626 0.00000 180 3.0486 0.00000 181 3.1415 0.00000 182 3.1478 0.00000 183 3.1929 0.00000 184 3.2505 0.00000 185 3.3047 0.00000 186 3.3470 0.00000 187 3.6134 0.00000 188 3.6403 0.00000 189 3.6574 0.00000 190 3.6706 0.00000 191 3.8097 0.00000 192 3.8175 0.00000 193 4.0996 0.00000 194 4.1271 0.00000 195 4.2966 0.00000 196 4.3021 0.00000 197 4.3993 0.00000 198 4.4366 0.00000 199 4.5799 0.00000 200 4.6554 0.00000 201 4.7223 0.00000 202 4.8111 0.00000 203 4.8381 0.00000 204 4.9270 0.00000 205 4.9306 0.00000 206 4.9770 0.00000 207 5.0363 0.00000 208 5.1738 0.00000 209 5.1905 0.00000 210 5.3206 0.00000 211 5.4003 0.00000 212 5.4155 0.00000 213 5.4536 0.00000 214 5.5202 0.00000 215 5.6040 0.00000 216 5.6295 0.00000 217 5.6939 0.00000 218 5.6968 0.00000 219 5.7446 0.00000 220 5.7626 0.00000 221 5.8482 0.00000 222 5.8694 0.00000 223 5.9688 0.00000 224 6.0060 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.004 0.012 -0.006 -0.008 0.026 -0.012 -0.001 -0.004 6.914 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.008 10.349 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.350 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.000 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 0.012 -0.043 0.015 -0.002 0.005 -0.003 0.010 0.019 -0.012 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.092 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.007 -0.001 -0.001 -0.017 -0.043 0.001 0.010 0.097 -0.008 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.005 0.015 -0.001 0.005 -0.008 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.019 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.003 0.003 0.012 -0.012 0.000 -0.001 0.004 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.014 0.001 -0.001 0.014 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.023 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289166 Edisp (eV): -5.30176 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78785.41847 79069.28130-85633.33475 -361.47497 417.88560 242.35837 Hartree 83541.37892 83843.19442-77898.73625 -164.89860 203.41151 158.56821 E(xc) -1470.28047 -1470.09956 -1473.59766 -0.91245 1.10597 0.54094 Local ************************159166.22912 484.30819 -576.83382 -388.89698 n-local -843.41684 -836.02878 -855.41476 -3.15349 1.34629 0.79876 augment 206.31146 209.63326 220.00759 2.70466 -2.91844 -0.66998 Kinetic 6056.12154 6089.98891 6264.48983 43.62021 -43.45909 -13.17631 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72018 -6.60238 -5.81450 0.05119 -0.00413 -0.00896 ------------------------------------------------------------------------------------- Total 3.26913 -1.13024 -3.43273 0.24473 0.53389 -0.48594 in kB 2.82192 -0.97562 -2.96314 0.21125 0.46085 -0.41947 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.317E+01 0.198E+01 0.146E+03 -.255E+01 -.153E+01 -.147E+03 -.568E+00 -.473E+00 0.146E+01 0.651E-03 -.146E-03 0.240E-02 0.317E+01 0.198E+01 0.146E+03 -.255E+01 -.153E+01 -.147E+03 -.568E+00 -.473E+00 0.146E+01 0.651E-03 -.146E-03 0.240E-02 0.470E+00 -.315E+00 -.276E+03 -.713E+00 -.202E+00 0.275E+03 0.226E+00 0.558E+00 0.110E+01 0.114E-05 0.359E-04 -.777E-03 0.470E+00 -.315E+00 -.276E+03 -.713E+00 -.202E+00 0.275E+03 0.226E+00 0.558E+00 0.110E+01 0.114E-05 0.359E-04 -.777E-03 -.985E+01 -.877E+01 -.291E+03 0.827E+01 0.102E+02 0.285E+03 0.153E+01 -.144E+01 0.572E+01 -.710E-03 0.139E-02 0.955E-02 0.765E+01 0.447E+01 0.992E+03 -.896E+01 -.708E+01 -.998E+03 0.135E+01 0.272E+01 0.619E+01 -.300E-02 -.134E-02 0.643E-02 -.985E+01 -.877E+01 -.291E+03 0.827E+01 0.102E+02 0.285E+03 0.153E+01 -.144E+01 0.572E+01 -.710E-03 0.139E-02 0.955E-02 0.765E+01 0.447E+01 0.992E+03 -.896E+01 -.708E+01 -.998E+03 0.135E+01 0.272E+01 0.619E+01 -.300E-02 -.134E-02 0.643E-02 -.186E+03 0.106E+03 -.177E+03 0.221E+03 -.128E+03 0.167E+03 -.351E+02 0.214E+02 0.105E+02 0.274E-02 -.363E-03 0.977E-02 0.214E+03 -.147E+03 0.113E+04 -.247E+03 0.173E+03 -.114E+04 0.334E+02 -.265E+02 0.177E+02 -.163E-02 -.581E-02 0.118E-02 -.186E+03 0.106E+03 -.177E+03 0.221E+03 -.128E+03 0.167E+03 -.351E+02 0.214E+02 0.105E+02 0.274E-02 -.363E-03 0.977E-02 0.214E+03 -.147E+03 0.113E+04 -.247E+03 0.173E+03 -.114E+04 0.334E+02 -.265E+02 0.177E+02 -.163E-02 -.581E-02 0.118E-02 -.283E+02 -.916E+02 -.849E+03 0.318E+02 0.103E+03 0.880E+03 -.352E+01 -.112E+02 -.310E+02 0.484E-02 -.961E-03 0.629E-02 -.134E+02 0.233E+03 0.125E+04 0.163E+02 -.274E+03 -.129E+04 -.290E+01 0.418E+02 0.335E+02 -.902E-03 0.316E-03 0.481E-02 -.283E+02 -.916E+02 -.849E+03 0.318E+02 0.103E+03 0.880E+03 -.352E+01 -.112E+02 -.310E+02 0.484E-02 -.961E-03 0.629E-02 -.134E+02 0.233E+03 0.125E+04 0.163E+02 -.274E+03 -.129E+04 -.290E+01 0.418E+02 0.335E+02 -.902E-03 0.316E-03 0.481E-02 0.116E+02 -.195E+03 0.491E+02 -.147E+02 0.234E+03 -.812E+02 0.322E+01 -.393E+02 0.321E+02 0.951E-03 0.304E-02 0.153E-01 0.609E+02 0.989E+02 0.481E+03 -.659E+02 -.112E+03 -.452E+03 0.490E+01 0.131E+02 -.295E+02 -.193E-02 0.967E-03 0.581E-02 0.116E+02 -.195E+03 0.491E+02 -.147E+02 0.234E+03 -.812E+02 0.322E+01 -.393E+02 0.321E+02 0.951E-03 0.304E-02 0.153E-01 0.609E+02 0.989E+02 0.481E+03 -.659E+02 -.112E+03 -.452E+03 0.490E+01 0.131E+02 -.295E+02 -.193E-02 0.967E-03 0.581E-02 0.173E+03 0.147E+03 -.255E+03 -.207E+03 -.175E+03 0.249E+03 0.338E+02 0.273E+02 0.628E+01 0.281E-02 0.263E-02 0.104E-01 -.233E+03 -.103E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.767E+01 -.311E-02 -.108E-02 0.109E-02 0.173E+03 0.147E+03 -.255E+03 -.207E+03 -.175E+03 0.249E+03 0.338E+02 0.273E+02 0.628E+01 0.281E-02 0.263E-02 0.104E-01 -.233E+03 -.103E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.767E+01 -.311E-02 -.108E-02 0.109E-02 -.956E+01 -.192E+02 0.208E+03 -.288E+01 0.168E+02 -.245E+03 0.124E+02 0.235E+01 0.369E+02 -.424E-02 -.780E-03 0.138E-01 0.156E+02 0.350E+02 0.591E+03 -.699E+01 -.463E+02 -.564E+03 -.861E+01 0.113E+02 -.266E+02 0.630E-03 -.319E-02 0.358E-02 -.956E+01 -.192E+02 0.208E+03 -.288E+01 0.168E+02 -.245E+03 0.124E+02 0.235E+01 0.369E+02 -.424E-02 -.780E-03 0.138E-01 0.156E+02 0.350E+02 0.591E+03 -.699E+01 -.463E+02 -.564E+03 -.861E+01 0.113E+02 -.266E+02 0.630E-03 -.319E-02 0.358E-02 -.390E+02 0.359E+02 0.836E+02 0.764E+02 -.425E+02 -.655E+02 -.374E+02 0.651E+01 -.181E+02 -.856E-02 0.734E-02 0.452E-02 0.476E+02 -.565E+02 0.750E+03 -.714E+02 0.644E+02 -.739E+03 0.238E+02 -.788E+01 -.101E+02 -.547E-03 -.124E-02 0.787E-02 -.390E+02 0.359E+02 0.836E+02 0.764E+02 -.425E+02 -.655E+02 -.374E+02 0.651E+01 -.181E+02 -.856E-02 0.734E-02 0.452E-02 0.476E+02 -.565E+02 0.750E+03 -.714E+02 0.644E+02 -.739E+03 0.238E+02 -.788E+01 -.101E+02 -.547E-03 -.124E-02 0.787E-02 0.558E+02 -.309E+02 0.171E+03 -.765E+02 0.414E+02 -.141E+03 0.207E+02 -.105E+02 -.305E+02 -.969E-03 -.960E-02 0.763E-02 -.593E+02 -.889E+01 0.517E+03 0.451E+02 -.495E+01 -.491E+03 0.142E+02 0.138E+02 -.256E+02 0.787E-02 -.188E-02 0.835E-02 0.558E+02 -.309E+02 0.171E+03 -.765E+02 0.414E+02 -.141E+03 0.207E+02 -.105E+02 -.305E+02 -.969E-03 -.960E-02 0.763E-02 -.593E+02 -.889E+01 0.517E+03 0.451E+02 -.495E+01 -.491E+03 0.142E+02 0.138E+02 -.256E+02 0.787E-02 -.188E-02 0.835E-02 0.651E+01 -.416E+01 -.745E+03 -.245E+02 0.497E+01 0.772E+03 0.180E+02 -.736E+00 -.272E+02 -.356E-03 -.388E-02 0.302E-02 0.235E+02 0.542E+01 -.108E+04 -.418E+02 0.127E+02 0.111E+04 0.182E+02 -.181E+02 -.279E+02 -.128E-02 -.131E-02 -.151E-02 0.651E+01 -.416E+01 -.745E+03 -.245E+02 0.497E+01 0.772E+03 0.180E+02 -.736E+00 -.272E+02 -.356E-03 -.388E-02 0.302E-02 0.235E+02 0.542E+01 -.108E+04 -.418E+02 0.127E+02 0.111E+04 0.182E+02 -.181E+02 -.279E+02 -.128E-02 -.131E-02 -.151E-02 0.206E+01 0.807E+00 -.793E+03 0.133E+02 0.141E+01 0.819E+03 -.154E+02 -.220E+01 -.268E+02 0.160E-03 0.272E-03 0.222E-02 -.317E+02 0.208E+02 -.108E+04 0.636E+02 -.116E+02 0.110E+04 -.319E+02 -.922E+01 -.226E+02 -.466E-02 0.677E-02 -.852E-02 0.206E+01 0.807E+00 -.793E+03 0.133E+02 0.141E+01 0.819E+03 -.154E+02 -.220E+01 -.268E+02 0.160E-03 0.272E-03 0.222E-02 -.317E+02 0.208E+02 -.108E+04 0.636E+02 -.116E+02 0.110E+04 -.319E+02 -.922E+01 -.226E+02 -.466E-02 0.677E-02 -.852E-02 -.293E+02 -.427E+02 -.110E+04 0.527E+02 0.533E+02 0.106E+04 -.233E+02 -.106E+02 0.338E+02 -.131E-02 0.251E-02 -.834E-02 0.531E+01 -.876E+01 -.408E+03 -.403E+01 0.211E+02 0.433E+03 -.125E+01 -.123E+02 -.253E+02 0.390E-02 0.608E-02 0.793E-02 -.293E+02 -.427E+02 -.110E+04 0.527E+02 0.533E+02 0.106E+04 -.233E+02 -.106E+02 0.338E+02 -.131E-02 0.251E-02 -.834E-02 0.531E+01 -.876E+01 -.408E+03 -.403E+01 0.211E+02 0.433E+03 -.125E+01 -.123E+02 -.253E+02 0.390E-02 0.608E-02 0.793E-02 0.123E+02 -.482E+02 -.284E+02 -.144E+02 0.541E+02 0.339E+02 0.206E+01 -.591E+01 -.548E+01 0.208E-03 -.176E-03 0.164E-02 0.153E+01 0.140E+02 0.176E+03 0.258E+00 -.171E+02 -.181E+03 -.177E+01 0.299E+01 0.484E+01 -.626E-04 -.303E-04 0.959E-03 0.123E+02 -.482E+02 -.284E+02 -.144E+02 0.541E+02 0.339E+02 0.206E+01 -.591E+01 -.548E+01 0.208E-03 -.176E-03 0.164E-02 0.153E+01 0.140E+02 0.176E+03 0.258E+00 -.171E+02 -.181E+03 -.177E+01 0.299E+01 0.484E+01 -.626E-04 -.303E-04 0.959E-03 -.485E+02 0.330E+02 -.222E+01 0.545E+02 -.377E+02 0.544E+01 -.600E+01 0.470E+01 -.319E+01 0.140E-03 0.586E-05 0.179E-02 0.399E+02 -.225E+02 0.131E+03 -.452E+02 0.276E+02 -.133E+03 0.528E+01 -.505E+01 0.195E+01 -.321E-03 0.231E-03 0.891E-03 -.485E+02 0.330E+02 -.222E+01 0.545E+02 -.377E+02 0.544E+01 -.600E+01 0.470E+01 -.319E+01 0.140E-03 0.586E-05 0.179E-02 0.399E+02 -.225E+02 0.131E+03 -.452E+02 0.276E+02 -.133E+03 0.528E+01 -.505E+01 0.195E+01 -.321E-03 0.231E-03 0.891E-03 0.533E+02 0.542E+02 0.466E+02 -.592E+02 -.597E+02 -.486E+02 0.595E+01 0.552E+01 0.198E+01 -.113E-02 -.354E-03 0.145E-02 -.361E+02 -.244E+02 0.114E+03 0.423E+02 0.282E+02 -.114E+03 -.619E+01 -.384E+01 -.454E+00 0.158E-03 0.347E-03 0.103E-02 0.533E+02 0.542E+02 0.466E+02 -.592E+02 -.597E+02 -.486E+02 0.595E+01 0.552E+01 0.198E+01 -.113E-02 -.354E-03 0.145E-02 -.361E+02 -.244E+02 0.114E+03 0.423E+02 0.282E+02 -.114E+03 -.619E+01 -.384E+01 -.454E+00 0.158E-03 0.347E-03 0.103E-02 0.297E+02 -.568E+02 0.274E+02 -.330E+02 0.640E+02 -.284E+02 0.326E+01 -.717E+01 0.113E+01 -.816E-03 0.840E-03 0.157E-02 -.939E+01 0.231E+02 0.191E+03 0.101E+02 -.286E+02 -.195E+03 -.653E+00 0.558E+01 0.462E+01 -.221E-03 0.630E-03 0.746E-03 0.297E+02 -.568E+02 0.274E+02 -.330E+02 0.640E+02 -.284E+02 0.326E+01 -.717E+01 0.113E+01 -.816E-03 0.840E-03 0.157E-02 -.939E+01 0.231E+02 0.191E+03 0.101E+02 -.286E+02 -.195E+03 -.653E+00 0.558E+01 0.462E+01 -.221E-03 0.630E-03 0.746E-03 -.676E+02 -.177E+02 0.722E+02 0.749E+02 0.188E+02 -.751E+02 -.732E+01 -.110E+01 0.292E+01 -.260E-03 -.214E-03 0.165E-02 -.966E+00 -.252E+01 0.161E+03 -.217E+01 0.302E+01 -.165E+03 0.316E+01 -.498E+00 0.459E+01 0.147E-03 -.885E-04 0.707E-03 -.676E+02 -.177E+02 0.722E+02 0.749E+02 0.188E+02 -.751E+02 -.732E+01 -.110E+01 0.292E+01 -.260E-03 -.214E-03 0.165E-02 -.966E+00 -.252E+01 0.161E+03 -.217E+01 0.302E+01 -.165E+03 0.316E+01 -.498E+00 0.459E+01 0.147E-03 -.885E-04 0.707E-03 0.303E+02 0.269E+02 0.823E+02 -.325E+02 -.308E+02 -.861E+02 0.222E+01 0.389E+01 0.386E+01 -.395E-04 -.212E-03 0.153E-02 -.604E+02 -.355E+02 0.112E+03 0.673E+02 0.396E+02 -.113E+03 -.681E+01 -.408E+01 0.144E+01 0.511E-03 -.920E-04 0.115E-02 0.303E+02 0.269E+02 0.823E+02 -.325E+02 -.308E+02 -.861E+02 0.222E+01 0.389E+01 0.386E+01 -.395E-04 -.212E-03 0.153E-02 -.604E+02 -.355E+02 0.112E+03 0.673E+02 0.396E+02 -.113E+03 -.681E+01 -.408E+01 0.144E+01 0.511E-03 -.920E-04 0.115E-02 0.351E+01 -.195E+02 -.419E+02 -.474E+01 0.236E+02 0.364E+02 0.122E+01 -.417E+01 0.547E+01 -.111E-03 0.782E-04 0.711E-03 0.165E+02 0.649E+02 -.152E+03 -.171E+02 -.723E+02 0.149E+03 0.561E+00 0.739E+01 0.217E+01 -.686E-04 0.127E-03 -.579E-03 0.351E+01 -.195E+02 -.419E+02 -.474E+01 0.236E+02 0.364E+02 0.122E+01 -.417E+01 0.547E+01 -.111E-03 0.782E-04 0.711E-03 0.165E+02 0.649E+02 -.152E+03 -.171E+02 -.723E+02 0.149E+03 0.561E+00 0.739E+01 0.217E+01 -.686E-04 0.127E-03 -.579E-03 -.501E+02 0.127E+02 -.102E+03 0.564E+02 -.166E+02 0.100E+03 -.625E+01 0.381E+01 0.142E+01 0.173E-03 -.227E-03 0.369E-03 -.487E+02 -.171E+02 -.143E+03 0.547E+02 0.194E+02 0.140E+03 -.601E+01 -.223E+01 0.348E+01 -.148E-03 0.162E-04 -.719E-03 -.501E+02 0.127E+02 -.102E+03 0.564E+02 -.166E+02 0.100E+03 -.625E+01 0.381E+01 0.142E+01 0.173E-03 -.227E-03 0.369E-03 -.487E+02 -.171E+02 -.143E+03 0.547E+02 0.194E+02 0.140E+03 -.601E+01 -.223E+01 0.348E+01 -.148E-03 0.162E-04 -.719E-03 0.433E+02 0.169E+02 -.107E+03 -.490E+02 -.209E+02 0.106E+03 0.567E+01 0.395E+01 0.153E+01 -.140E-03 -.208E-03 0.435E-03 0.679E+02 -.305E+02 -.174E+03 -.753E+02 0.340E+02 0.174E+03 0.739E+01 -.349E+01 0.880E+00 0.740E-04 0.327E-03 -.118E-02 0.433E+02 0.169E+02 -.107E+03 -.490E+02 -.209E+02 0.106E+03 0.567E+01 0.395E+01 0.153E+01 -.140E-03 -.208E-03 0.435E-03 0.679E+02 -.305E+02 -.174E+03 -.753E+02 0.340E+02 0.174E+03 0.739E+01 -.349E+01 0.880E+00 0.740E-04 0.327E-03 -.118E-02 -.359E+01 -.156E+02 -.501E+02 0.463E+01 0.196E+02 0.449E+02 -.107E+01 -.396E+01 0.524E+01 -.747E-04 -.437E-04 0.101E-02 -.220E+01 0.577E+02 -.138E+03 0.130E+01 -.643E+02 0.135E+03 0.908E+00 0.664E+01 0.334E+01 -.140E-03 -.197E-03 -.111E-02 -.359E+01 -.156E+02 -.501E+02 0.463E+01 0.196E+02 0.449E+02 -.107E+01 -.396E+01 0.524E+01 -.747E-04 -.437E-04 0.101E-02 -.220E+01 0.577E+02 -.138E+03 0.130E+01 -.643E+02 0.135E+03 0.908E+00 0.664E+01 0.334E+01 -.140E-03 -.197E-03 -.111E-02 0.677E+02 -.437E+02 -.214E+03 -.745E+02 0.480E+02 0.217E+03 0.682E+01 -.424E+01 -.263E+01 0.165E-03 -.233E-03 -.154E-02 0.378E+02 0.692E+01 -.599E+01 -.444E+02 -.819E+01 0.187E+01 0.664E+01 0.124E+01 0.406E+01 -.429E-04 -.159E-04 0.146E-02 0.677E+02 -.437E+02 -.214E+03 -.745E+02 0.480E+02 0.217E+03 0.682E+01 -.424E+01 -.263E+01 0.165E-03 -.233E-03 -.154E-02 0.378E+02 0.692E+01 -.599E+01 -.444E+02 -.819E+01 0.187E+01 0.664E+01 0.124E+01 0.406E+01 -.429E-04 -.159E-04 0.146E-02 -.235E+02 0.523E+02 -.243E+03 0.258E+02 -.580E+02 0.249E+03 -.231E+01 0.574E+01 -.573E+01 0.989E-04 0.462E-05 -.149E-02 -.325E+02 0.205E+02 -.663E+01 0.387E+02 -.231E+02 0.267E+01 -.629E+01 0.253E+01 0.392E+01 0.126E-03 0.832E-04 0.145E-02 -.235E+02 0.523E+02 -.243E+03 0.258E+02 -.580E+02 0.249E+03 -.231E+01 0.574E+01 -.573E+01 0.989E-04 0.462E-05 -.149E-02 -.325E+02 0.205E+02 -.663E+01 0.387E+02 -.231E+02 0.267E+01 -.629E+01 0.253E+01 0.392E+01 0.126E-03 0.832E-04 0.145E-02 ----------------------------------------------------------------------------------------------- 0.156E+02 0.420E+02 0.133E+03 -.156E-12 -.618E-12 0.139E-11 -.156E+02 -.420E+02 -.133E+03 -.209E-01 0.747E-03 0.253E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22563 -0.10207 15.12344 0.052230 -0.009879 -0.030090 3.37961 4.84822 15.12344 0.052230 -0.009879 -0.030090 6.98193 9.11624 21.20228 -0.024085 0.031396 0.000714 3.37670 4.16594 21.20228 -0.024085 0.031396 0.000714 3.22185 8.18525 18.97115 -0.045035 0.031770 0.012590 3.81109 1.53852 12.62454 0.047109 0.107941 -0.043856 6.82709 3.23496 18.97115 -0.045035 0.031770 0.012590 0.20585 6.48882 12.62454 0.047109 0.107941 -0.043856 0.86305 2.44717 18.74184 0.032044 -0.024676 0.017966 6.32426 7.43688 12.32310 -0.024422 -0.055412 0.020841 4.46828 7.39747 18.74184 0.032044 -0.024676 0.017966 2.71903 2.48659 12.32310 -0.024422 -0.055412 0.020841 3.32403 8.77518 20.41834 0.006406 0.005477 -0.021040 3.88987 0.39049 11.75511 -0.039966 0.013827 0.054266 6.92926 3.82489 20.41834 0.006406 0.005477 -0.021040 0.28464 5.34079 11.75511 -0.039966 0.013827 0.054266 3.07171 9.29217 18.05377 0.018909 -0.008783 0.039849 3.58440 1.01104 14.09613 -0.057541 -0.036511 -0.058391 6.67695 4.34188 18.05377 0.018909 -0.008783 0.039849 -0.02083 5.96133 14.09613 -0.057541 -0.036511 -0.058391 2.06678 7.25565 18.97008 0.007944 -0.021558 0.020260 5.11687 2.30326 12.69360 0.049503 -0.009957 0.021194 5.67202 2.30536 18.97008 0.007944 -0.021558 0.020260 1.51164 7.25356 12.69360 0.049503 -0.009957 0.021194 1.16386 0.66525 16.49139 0.010084 0.008628 0.018629 5.40012 8.83393 14.23493 -0.016783 -0.028206 -0.023503 4.76910 5.61554 16.49139 0.010084 0.008628 0.018629 1.79488 3.88364 14.23493 -0.016783 -0.028206 -0.023503 1.89301 5.17376 16.68264 0.003977 -0.018803 0.006833 4.86225 4.64528 13.82847 -0.033103 0.042527 0.052949 5.49824 0.22347 16.68264 0.003977 -0.018803 0.006833 1.25702 9.59557 13.82847 -0.033103 0.042527 0.052949 0.52620 7.74725 15.87662 -0.011256 -0.007412 -0.017733 6.66085 1.92092 14.66081 -0.004790 0.004813 -0.003642 4.13144 2.79695 15.87662 -0.011256 -0.007412 -0.017733 3.05562 6.87121 14.66081 -0.004790 0.004813 -0.003642 1.26406 0.61680 20.60629 0.003492 0.054753 0.026901 1.31570 7.89685 21.95641 -0.046031 0.011197 0.006995 4.86930 5.56710 20.60629 0.003492 0.054753 0.026901 4.92094 2.94655 21.95641 -0.046031 0.011197 0.006995 1.77852 5.44541 20.78535 -0.003418 0.006446 0.018535 1.93777 2.84845 22.08989 -0.003345 -0.030077 -0.070321 5.38376 0.49512 20.78535 -0.003418 0.006446 0.018535 5.54300 7.79875 22.08989 -0.003345 -0.030077 -0.070321 3.47139 5.08676 23.12903 0.014023 0.004016 0.020933 3.28110 3.28021 19.42470 0.039832 0.014917 0.024714 7.07663 0.13647 23.12903 0.014023 0.004016 0.020933 6.88633 8.23050 19.42470 0.039832 0.014917 0.024714 0.93512 1.34478 17.15079 0.010524 -0.005947 0.001089 5.71292 8.31541 13.39281 0.031211 -0.036534 0.007020 4.54035 6.29508 17.15079 0.010524 -0.005947 0.001089 2.10768 3.36511 13.39281 0.031211 -0.036534 0.007020 1.86926 0.12012 16.89094 -0.022588 0.014937 0.011754 4.71106 9.50220 13.96721 -0.017521 0.007268 0.014564 5.47450 5.07041 16.89094 -0.022588 0.014937 0.011754 1.10582 4.55190 13.96721 -0.017521 0.007268 0.014564 1.18683 4.54355 16.44724 0.012755 0.011698 -0.018865 5.71799 5.15970 13.88354 -0.013840 -0.047419 -0.016526 4.79206 9.49385 16.44724 0.012755 0.011698 -0.018865 2.11275 0.20940 13.88354 -0.013840 -0.047419 -0.016526 1.47103 6.05374 16.53324 0.000721 0.031488 0.030625 4.96789 3.86943 13.20274 0.032941 0.013912 -0.003706 5.07626 1.10345 16.53324 0.000721 0.031488 0.030625 1.36266 8.81973 13.20274 0.032941 0.013912 -0.003706 1.43379 7.87939 15.51123 -0.011813 -0.007400 0.000972 6.06966 2.02719 13.80422 0.011845 0.002505 -0.004736 5.03902 2.92910 15.51123 -0.011813 -0.007400 0.000972 2.46443 6.97748 13.80422 0.011845 0.002505 -0.004736 0.16571 7.06234 15.17968 0.014801 0.005701 -0.000333 0.27734 2.41906 14.47431 0.003443 -0.015754 -0.017747 3.77095 2.11205 15.17968 0.014801 0.005701 -0.000333 3.88257 7.36935 14.47431 0.003443 -0.015754 -0.017747 1.09582 1.21802 19.81022 -0.018705 -0.039802 0.007663 1.25079 6.95064 21.66566 0.007526 -0.018401 0.006012 4.70106 6.16832 19.81022 -0.018705 -0.039802 0.007663 4.85603 2.00034 21.66566 0.007526 -0.018401 0.006012 2.09805 0.10728 20.40422 -0.006750 -0.027656 -0.005737 2.13838 8.19319 21.46617 0.032907 0.028516 -0.005294 5.70329 5.05757 20.40422 -0.006750 -0.027656 -0.005737 5.74361 3.24290 21.46617 0.032907 0.028516 -0.005294 0.97472 4.88355 20.55668 -0.005612 0.011117 -0.024077 1.05612 3.25688 21.97817 -0.015093 -0.026134 -0.076277 4.57995 -0.06675 20.55668 -0.005612 0.011117 -0.024077 4.66135 8.20718 21.97817 -0.015093 -0.026134 -0.076277 1.93513 6.05542 19.98370 -0.004823 -0.011517 -0.015827 1.80339 1.97020 21.63216 0.018770 0.009017 0.023030 5.54037 1.10513 19.98370 -0.004823 -0.011517 -0.015827 5.40862 6.92050 21.63216 0.018770 0.009017 0.023030 2.68327 5.55451 23.45294 0.005630 0.022551 0.021468 2.45340 3.11791 18.91201 0.004018 -0.017193 -0.028136 6.28851 0.60421 23.45294 0.005630 0.022551 0.021468 6.05863 8.06820 18.91201 0.004018 -0.017193 -0.028136 0.10736 -0.51949 23.80668 -0.017121 0.010013 0.003537 0.46545 7.90735 18.92402 -0.029003 -0.001398 -0.006064 3.71260 4.43080 23.80668 -0.017121 0.010013 0.003537 4.07069 2.95705 18.92402 -0.029003 -0.001398 -0.006064 ----------------------------------------------------------------------------------- total drift: -0.000723 0.000851 0.001024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6685173077 eV energy without entropy= -504.6654894487 energy(sigma->0) = -504.66700338 d Force = 0.3738044E-02[ 0.305E-02, 0.443E-02] d Energy = 0.3767070E-02-0.290E-04 d Force = 0.3541014E+01[ 0.356E+01, 0.352E+01] d Ewald = 0.3541015E+01-0.384E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003767 1 .order -0.003738 -0.004431 -0.003045 (g-gl).g = 0.173E-01 g.g = 0.186E-01 gl.gl = 0.231E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho = 0.134E-02 gamma = 0.74801 trial = 0.22647 opt step = 0.72407 (harmonic = 0.72407) maximal distance =0.01137036 next E = -504.671834 (d E = -0.00708) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1081078E-01 (-0.7317439E+00) number of electron 320.0000021 magnetization augmentation part 24.2897764 magnetization free energy = -0.499355942154E+03 energy without entropy= -0.499353656510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1323773E-01 (-0.1428061E-01) number of electron 320.0000021 magnetization augmentation part 24.2884587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.499369179879E+03 energy without entropy= -0.499366564016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6825995E-03 (-0.2192748E-03) number of electron 320.0000021 magnetization augmentation part 24.2897314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 1.0216 1.8990 free energy = -0.499368497280E+03 energy without entropy= -0.499366133264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1259021E-03 (-0.1568146E-03) number of electron 320.0000021 magnetization augmentation part 24.2890882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.2270 1.0074 1.0074 free energy = -0.499368371378E+03 energy without entropy= -0.499365736744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1685465E-04 (-0.2706239E-04) number of electron 320.0000021 magnetization augmentation part 24.2897435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.4122 1.1130 1.1130 0.7718 free energy = -0.499368388232E+03 energy without entropy= -0.499365921503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5089205E-05 (-0.4326330E-05) number of electron 320.0000021 magnetization augmentation part 24.2897435 magnetization free energy = -0.499368393322E+03 energy without entropy= -0.499365870330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5610 2 -41.5610 3 -44.6663 4 -44.6663 5-100.0467 6 -95.9336 7-100.0467 8 -95.9336 9 -79.8171 10 -75.5883 11 -79.8171 12 -75.5883 13 -80.1037 14 -75.2069 15 -80.1037 16 -75.2069 17 -79.3761 18 -76.0942 19 -79.3761 20 -76.0942 21 -79.7357 22 -75.8483 23 -79.7357 24 -75.8483 25 -78.4792 26 -77.0251 27 -78.4792 28 -77.0251 29 -78.4346 30 -76.5565 31 -78.4346 32 -76.5565 33 -77.5078 34 -77.2232 35 -77.5078 36 -77.2232 37 -80.7662 38 -80.7652 39 -80.7662 40 -80.7652 41 -80.6712 42 -80.8493 43 -80.6712 44 -80.8493 45 -81.7499 46 -79.9405 47 -81.7499 48 -79.9405 49 -42.4270 50 -39.3921 51 -42.4270 52 -39.3921 53 -42.2607 54 -40.3663 55 -42.2607 56 -40.3663 57 -42.3533 58 -39.8021 59 -42.3533 60 -39.8021 61 -41.8881 62 -39.6450 63 -41.8881 64 -39.6450 65 -41.3147 66 -39.5347 67 -41.3147 68 -39.5347 69 -40.0224 70 -40.9578 71 -40.0224 72 -40.9578 73 -43.6831 74 -44.2632 75 -43.6831 76 -44.2632 77 -44.0626 78 -44.0354 79 -44.0626 80 -44.0354 81 -43.8508 82 -44.7483 83 -43.8508 84 -44.7483 85 -43.4824 86 -44.0808 87 -43.4824 88 -44.0808 89 -45.6458 90 -43.2926 91 -45.6458 92 -43.2926 93 -45.5319 94 -43.2171 95 -45.5319 96 -43.2171 E-fermi : -1.7381 XC(G=0): -4.2759 alpha+bet : -3.1374 Fermi energy: -1.7381176089 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4914 2.00000 2 -28.4736 2.00000 3 -26.4612 2.00000 4 -26.4520 2.00000 5 -25.7598 2.00000 6 -25.6789 2.00000 7 -25.5723 2.00000 8 -25.5124 2.00000 9 -25.4385 2.00000 10 -25.2444 2.00000 11 -25.1008 2.00000 12 -25.0914 2.00000 13 -24.6184 2.00000 14 -24.6141 2.00000 15 -24.3432 2.00000 16 -24.3417 2.00000 17 -24.3198 2.00000 18 -24.3133 2.00000 19 -24.3050 2.00000 20 -24.3011 2.00000 21 -24.1185 2.00000 22 -24.0094 2.00000 23 -23.2717 2.00000 24 -23.2435 2.00000 25 -23.1511 2.00000 26 -23.1456 2.00000 27 -22.1408 2.00000 28 -22.1395 2.00000 29 -21.7347 2.00000 30 -21.7260 2.00000 31 -21.5572 2.00000 32 -21.4746 2.00000 33 -21.2064 2.00000 34 -21.1024 2.00000 35 -20.2793 2.00000 36 -20.2210 2.00000 37 -20.1834 2.00000 38 -20.1543 2.00000 39 -20.0224 2.00000 40 -19.9489 2.00000 41 -14.8133 2.00000 42 -14.4011 2.00000 43 -14.3176 2.00000 44 -14.3015 2.00000 45 -13.8532 2.00000 46 -13.7271 2.00000 47 -13.4283 2.00000 48 -13.2579 2.00000 49 -13.0668 2.00000 50 -12.9922 2.00000 51 -12.9362 2.00000 52 -12.8262 2.00000 53 -12.7365 2.00000 54 -12.6357 2.00000 55 -12.0774 2.00000 56 -11.8614 2.00000 57 -11.6987 2.00000 58 -11.5945 2.00000 59 -11.5604 2.00000 60 -11.3933 2.00000 61 -11.3375 2.00000 62 -11.1793 2.00000 63 -10.9897 2.00000 64 -10.8797 2.00000 65 -10.8134 2.00000 66 -10.7698 2.00000 67 -10.7054 2.00000 68 -10.6058 2.00000 69 -10.5562 2.00000 70 -10.5129 2.00000 71 -10.4157 2.00000 72 -10.2215 2.00000 73 -10.1484 2.00000 74 -10.0544 2.00000 75 -10.0476 2.00000 76 -9.9673 2.00000 77 -9.9068 2.00000 78 -9.7685 2.00000 79 -9.7485 2.00000 80 -9.7261 2.00000 81 -9.6619 2.00000 82 -9.6348 2.00000 83 -9.5327 2.00000 84 -9.3976 2.00000 85 -9.1168 2.00000 86 -8.8647 2.00000 87 -8.6824 2.00000 88 -8.6637 2.00000 89 -8.5512 2.00000 90 -8.4636 2.00000 91 -8.4492 2.00000 92 -8.4102 2.00000 93 -8.4049 2.00000 94 -8.3433 2.00000 95 -8.1661 2.00000 96 -8.1277 2.00000 97 -8.0940 2.00000 98 -8.0155 2.00000 99 -7.9827 2.00000 100 -7.9662 2.00000 101 -7.9516 2.00000 102 -7.9152 2.00000 103 -7.8489 2.00000 104 -7.8244 2.00000 105 -7.8113 2.00000 106 -7.7950 2.00000 107 -7.7129 2.00000 108 -7.7081 2.00000 109 -7.7049 2.00000 110 -7.6498 2.00000 111 -7.6065 2.00000 112 -7.4680 2.00000 113 -7.4136 2.00000 114 -7.2500 2.00000 115 -7.0440 2.00000 116 -6.8748 2.00000 117 -6.8254 2.00000 118 -6.7499 2.00000 119 -6.7109 2.00000 120 -6.6943 2.00000 121 -6.6580 2.00000 122 -6.6261 2.00000 123 -6.4173 2.00000 124 -6.4093 2.00000 125 -6.2638 2.00000 126 -6.2501 2.00000 127 -6.1687 2.00000 128 -6.1664 2.00000 129 -6.1275 2.00000 130 -6.0032 2.00000 131 -5.9710 2.00000 132 -5.9473 2.00000 133 -5.3455 2.00000 134 -5.3000 2.00000 135 -5.2732 2.00000 136 -5.1868 2.00000 137 -4.9846 2.00000 138 -4.9332 2.00000 139 -4.7875 2.00000 140 -4.6764 2.00000 141 -4.4533 2.00000 142 -4.4170 2.00000 143 -4.3401 2.00000 144 -4.2143 2.00000 145 -4.1913 2.00000 146 -4.0766 2.00000 147 -3.8501 2.00000 148 -3.8286 2.00000 149 -3.7063 2.00000 150 -3.7057 2.00000 151 -3.5992 2.00000 152 -3.5871 2.00000 153 -3.4625 2.00000 154 -3.3495 2.00000 155 -2.3749 2.00000 156 -2.3164 2.00000 157 -2.1575 2.00000 158 -2.0561 2.00000 159 -1.8457 1.99765 160 -1.8175 1.97528 161 -1.6773 0.08515 162 -0.4793 0.00000 163 -0.0691 0.00000 164 0.2031 0.00000 165 0.7586 0.00000 166 1.1077 0.00000 167 1.4158 0.00000 168 1.7336 0.00000 169 1.8464 0.00000 170 1.9080 0.00000 171 1.9597 0.00000 172 2.1428 0.00000 173 2.4164 0.00000 174 2.4900 0.00000 175 2.6996 0.00000 176 2.7052 0.00000 177 2.8147 0.00000 178 2.8813 0.00000 179 2.9220 0.00000 180 2.9707 0.00000 181 2.9710 0.00000 182 3.0725 0.00000 183 3.1267 0.00000 184 3.2123 0.00000 185 3.2467 0.00000 186 3.4662 0.00000 187 3.5031 0.00000 188 3.6874 0.00000 189 3.7034 0.00000 190 3.7566 0.00000 191 3.8467 0.00000 192 3.9261 0.00000 193 4.0115 0.00000 194 4.1322 0.00000 195 4.1851 0.00000 196 4.2066 0.00000 197 4.3089 0.00000 198 4.3676 0.00000 199 4.4532 0.00000 200 4.4768 0.00000 201 4.6663 0.00000 202 4.7784 0.00000 203 4.8786 0.00000 204 4.9593 0.00000 205 5.0835 0.00000 206 5.1768 0.00000 207 5.2133 0.00000 208 5.2399 0.00000 209 5.2631 0.00000 210 5.3224 0.00000 211 5.3797 0.00000 212 5.4158 0.00000 213 5.5115 0.00000 214 5.5708 0.00000 215 5.6410 0.00000 216 5.6431 0.00000 217 5.7177 0.00000 218 5.7665 0.00000 219 5.8054 0.00000 220 5.8700 0.00000 221 5.9133 0.00000 222 5.9282 0.00000 223 5.9481 0.00000 224 6.0683 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4847 2.00000 2 -28.4757 2.00000 3 -26.4586 2.00000 4 -26.4540 2.00000 5 -25.7426 2.00000 6 -25.7025 2.00000 7 -25.5605 2.00000 8 -25.5298 2.00000 9 -25.3912 2.00000 10 -25.2923 2.00000 11 -25.1107 2.00000 12 -25.1053 2.00000 13 -24.6817 2.00000 14 -24.6680 2.00000 15 -24.3870 2.00000 16 -24.3746 2.00000 17 -24.3354 2.00000 18 -24.3244 2.00000 19 -24.1927 2.00000 20 -24.1598 2.00000 21 -24.0914 2.00000 22 -24.0129 2.00000 23 -23.2668 2.00000 24 -23.2527 2.00000 25 -23.1487 2.00000 26 -23.1461 2.00000 27 -22.1377 2.00000 28 -22.1373 2.00000 29 -21.7628 2.00000 30 -21.7617 2.00000 31 -21.5109 2.00000 32 -21.4698 2.00000 33 -21.1733 2.00000 34 -21.1242 2.00000 35 -20.2603 2.00000 36 -20.2271 2.00000 37 -20.1896 2.00000 38 -20.1790 2.00000 39 -19.9972 2.00000 40 -19.9607 2.00000 41 -14.7977 2.00000 42 -14.6189 2.00000 43 -14.3167 2.00000 44 -14.3067 2.00000 45 -13.8602 2.00000 46 -13.7780 2.00000 47 -13.3396 2.00000 48 -13.3096 2.00000 49 -13.1140 2.00000 50 -13.0496 2.00000 51 -12.9637 2.00000 52 -12.9098 2.00000 53 -12.6914 2.00000 54 -12.5399 2.00000 55 -11.9876 2.00000 56 -11.9216 2.00000 57 -11.5765 2.00000 58 -11.5152 2.00000 59 -11.4324 2.00000 60 -11.3092 2.00000 61 -11.2576 2.00000 62 -11.1759 2.00000 63 -10.9507 2.00000 64 -10.8892 2.00000 65 -10.7614 2.00000 66 -10.7254 2.00000 67 -10.7036 2.00000 68 -10.6893 2.00000 69 -10.5956 2.00000 70 -10.5671 2.00000 71 -10.3115 2.00000 72 -10.2030 2.00000 73 -10.1476 2.00000 74 -10.0550 2.00000 75 -10.0332 2.00000 76 -9.9822 2.00000 77 -9.9210 2.00000 78 -9.8987 2.00000 79 -9.7166 2.00000 80 -9.7101 2.00000 81 -9.6777 2.00000 82 -9.6128 2.00000 83 -9.4735 2.00000 84 -9.3684 2.00000 85 -9.0636 2.00000 86 -8.8542 2.00000 87 -8.7813 2.00000 88 -8.7083 2.00000 89 -8.5546 2.00000 90 -8.4834 2.00000 91 -8.4579 2.00000 92 -8.4551 2.00000 93 -8.3196 2.00000 94 -8.2885 2.00000 95 -8.1561 2.00000 96 -8.1111 2.00000 97 -8.0829 2.00000 98 -8.0727 2.00000 99 -8.0498 2.00000 100 -8.0234 2.00000 101 -8.0042 2.00000 102 -7.9830 2.00000 103 -7.9176 2.00000 104 -7.8678 2.00000 105 -7.7913 2.00000 106 -7.7562 2.00000 107 -7.7037 2.00000 108 -7.6565 2.00000 109 -7.6336 2.00000 110 -7.6141 2.00000 111 -7.6025 2.00000 112 -7.4563 2.00000 113 -7.4218 2.00000 114 -7.4012 2.00000 115 -6.9827 2.00000 116 -6.9464 2.00000 117 -6.8134 2.00000 118 -6.7784 2.00000 119 -6.7192 2.00000 120 -6.7175 2.00000 121 -6.6270 2.00000 122 -6.5767 2.00000 123 -6.3641 2.00000 124 -6.3236 2.00000 125 -6.2896 2.00000 126 -6.2754 2.00000 127 -6.2176 2.00000 128 -6.1494 2.00000 129 -6.1243 2.00000 130 -6.1021 2.00000 131 -6.0549 2.00000 132 -6.0173 2.00000 133 -5.3490 2.00000 134 -5.3148 2.00000 135 -5.2782 2.00000 136 -5.1977 2.00000 137 -4.9642 2.00000 138 -4.9313 2.00000 139 -4.7762 2.00000 140 -4.7239 2.00000 141 -4.4358 2.00000 142 -4.4325 2.00000 143 -4.2851 2.00000 144 -4.2341 2.00000 145 -4.1930 2.00000 146 -4.1511 2.00000 147 -3.8601 2.00000 148 -3.8535 2.00000 149 -3.6895 2.00000 150 -3.6735 2.00000 151 -3.6084 2.00000 152 -3.6049 2.00000 153 -3.4241 2.00000 154 -3.3677 2.00000 155 -2.3480 2.00000 156 -2.3203 2.00000 157 -2.1287 2.00000 158 -2.0787 2.00000 159 -1.8454 1.99759 160 -1.8318 1.99197 161 -1.3232 0.00000 162 -0.5857 0.00000 163 0.1969 0.00000 164 0.2339 0.00000 165 0.5699 0.00000 166 1.0046 0.00000 167 1.3620 0.00000 168 1.5126 0.00000 169 1.7015 0.00000 170 1.8046 0.00000 171 2.1106 0.00000 172 2.2601 0.00000 173 2.4150 0.00000 174 2.4463 0.00000 175 2.5794 0.00000 176 2.6822 0.00000 177 2.7245 0.00000 178 2.8932 0.00000 179 3.0231 0.00000 180 3.0792 0.00000 181 3.1326 0.00000 182 3.1480 0.00000 183 3.2801 0.00000 184 3.3182 0.00000 185 3.3306 0.00000 186 3.4153 0.00000 187 3.4621 0.00000 188 3.6582 0.00000 189 3.7298 0.00000 190 3.7675 0.00000 191 3.8614 0.00000 192 4.0426 0.00000 193 4.0480 0.00000 194 4.1435 0.00000 195 4.1445 0.00000 196 4.3707 0.00000 197 4.4378 0.00000 198 4.5203 0.00000 199 4.5312 0.00000 200 4.6350 0.00000 201 4.7327 0.00000 202 4.7480 0.00000 203 4.8245 0.00000 204 4.8993 0.00000 205 4.9067 0.00000 206 4.9927 0.00000 207 5.0674 0.00000 208 5.1428 0.00000 209 5.1851 0.00000 210 5.3616 0.00000 211 5.3781 0.00000 212 5.4463 0.00000 213 5.4700 0.00000 214 5.5200 0.00000 215 5.5887 0.00000 216 5.5976 0.00000 217 5.6651 0.00000 218 5.7771 0.00000 219 5.7849 0.00000 220 5.8260 0.00000 221 5.9018 0.00000 222 5.9246 0.00000 223 5.9870 0.00000 224 6.0055 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4825 2.00000 2 -28.4825 2.00000 3 -26.4566 2.00000 4 -26.4566 2.00000 5 -25.7138 2.00000 6 -25.7138 2.00000 7 -25.5867 2.00000 8 -25.5867 2.00000 9 -25.2726 2.00000 10 -25.2726 2.00000 11 -25.1304 2.00000 12 -25.1304 2.00000 13 -24.6154 2.00000 14 -24.6154 2.00000 15 -24.3310 2.00000 16 -24.3310 2.00000 17 -24.3284 2.00000 18 -24.3284 2.00000 19 -24.3040 2.00000 20 -24.3040 2.00000 21 -24.0588 2.00000 22 -24.0588 2.00000 23 -23.2583 2.00000 24 -23.2583 2.00000 25 -23.1482 2.00000 26 -23.1482 2.00000 27 -22.1402 2.00000 28 -22.1402 2.00000 29 -21.7319 2.00000 30 -21.7319 2.00000 31 -21.5137 2.00000 32 -21.5137 2.00000 33 -21.1582 2.00000 34 -21.1582 2.00000 35 -20.2462 2.00000 36 -20.2462 2.00000 37 -20.1683 2.00000 38 -20.1683 2.00000 39 -19.9867 2.00000 40 -19.9867 2.00000 41 -14.6614 2.00000 42 -14.6614 2.00000 43 -14.3125 2.00000 44 -14.3125 2.00000 45 -13.6106 2.00000 46 -13.6106 2.00000 47 -13.4469 2.00000 48 -13.4469 2.00000 49 -13.0334 2.00000 50 -13.0334 2.00000 51 -12.8918 2.00000 52 -12.8918 2.00000 53 -12.7534 2.00000 54 -12.7534 2.00000 55 -11.8949 2.00000 56 -11.8949 2.00000 57 -11.6164 2.00000 58 -11.6164 2.00000 59 -11.4675 2.00000 60 -11.4675 2.00000 61 -11.3166 2.00000 62 -11.3166 2.00000 63 -10.8842 2.00000 64 -10.8842 2.00000 65 -10.7717 2.00000 66 -10.7717 2.00000 67 -10.6998 2.00000 68 -10.6998 2.00000 69 -10.6539 2.00000 70 -10.6539 2.00000 71 -10.2792 2.00000 72 -10.2792 2.00000 73 -10.0685 2.00000 74 -10.0685 2.00000 75 -9.9463 2.00000 76 -9.9463 2.00000 77 -9.8469 2.00000 78 -9.8469 2.00000 79 -9.7581 2.00000 80 -9.7581 2.00000 81 -9.6547 2.00000 82 -9.6547 2.00000 83 -9.4826 2.00000 84 -9.4826 2.00000 85 -8.9277 2.00000 86 -8.9277 2.00000 87 -8.6853 2.00000 88 -8.6853 2.00000 89 -8.5258 2.00000 90 -8.5258 2.00000 91 -8.4289 2.00000 92 -8.4289 2.00000 93 -8.4030 2.00000 94 -8.4030 2.00000 95 -8.1396 2.00000 96 -8.1396 2.00000 97 -8.0456 2.00000 98 -8.0456 2.00000 99 -8.0209 2.00000 100 -8.0209 2.00000 101 -7.9364 2.00000 102 -7.9364 2.00000 103 -7.8456 2.00000 104 -7.8456 2.00000 105 -7.7619 2.00000 106 -7.7619 2.00000 107 -7.7087 2.00000 108 -7.7087 2.00000 109 -7.6317 2.00000 110 -7.6317 2.00000 111 -7.4758 2.00000 112 -7.4758 2.00000 113 -7.3953 2.00000 114 -7.3953 2.00000 115 -7.0182 2.00000 116 -7.0182 2.00000 117 -6.8111 2.00000 118 -6.8111 2.00000 119 -6.7609 2.00000 120 -6.7609 2.00000 121 -6.5889 2.00000 122 -6.5889 2.00000 123 -6.3678 2.00000 124 -6.3678 2.00000 125 -6.2462 2.00000 126 -6.2462 2.00000 127 -6.1553 2.00000 128 -6.1553 2.00000 129 -6.0691 2.00000 130 -6.0691 2.00000 131 -5.9816 2.00000 132 -5.9816 2.00000 133 -5.2914 2.00000 134 -5.2914 2.00000 135 -5.2326 2.00000 136 -5.2326 2.00000 137 -4.9689 2.00000 138 -4.9689 2.00000 139 -4.7273 2.00000 140 -4.7273 2.00000 141 -4.4226 2.00000 142 -4.4226 2.00000 143 -4.2555 2.00000 144 -4.2555 2.00000 145 -4.1818 2.00000 146 -4.1818 2.00000 147 -3.8513 2.00000 148 -3.8513 2.00000 149 -3.6729 2.00000 150 -3.6729 2.00000 151 -3.6279 2.00000 152 -3.6279 2.00000 153 -3.3982 2.00000 154 -3.3982 2.00000 155 -2.3382 2.00000 156 -2.3382 2.00000 157 -2.1067 2.00000 158 -2.1067 2.00000 159 -1.8363 1.99450 160 -1.8363 1.99450 161 -1.2635 0.00000 162 -1.2635 0.00000 163 0.3117 0.00000 164 0.3117 0.00000 165 1.1322 0.00000 166 1.1322 0.00000 167 1.3584 0.00000 168 1.3584 0.00000 169 1.7645 0.00000 170 1.7645 0.00000 171 2.0283 0.00000 172 2.0283 0.00000 173 2.4260 0.00000 174 2.4260 0.00000 175 2.6262 0.00000 176 2.6262 0.00000 177 2.8868 0.00000 178 2.8868 0.00000 179 3.0169 0.00000 180 3.0169 0.00000 181 3.0970 0.00000 182 3.0970 0.00000 183 3.2606 0.00000 184 3.2606 0.00000 185 3.2761 0.00000 186 3.2761 0.00000 187 3.5444 0.00000 188 3.5444 0.00000 189 3.7063 0.00000 190 3.7063 0.00000 191 3.9240 0.00000 192 3.9240 0.00000 193 4.2328 0.00000 194 4.2328 0.00000 195 4.3360 0.00000 196 4.3360 0.00000 197 4.4687 0.00000 198 4.4687 0.00000 199 4.5809 0.00000 200 4.5809 0.00000 201 4.7096 0.00000 202 4.7096 0.00000 203 4.8724 0.00000 204 4.8724 0.00000 205 4.9386 0.00000 206 4.9386 0.00000 207 5.0731 0.00000 208 5.0731 0.00000 209 5.1372 0.00000 210 5.1372 0.00000 211 5.3921 0.00000 212 5.3921 0.00000 213 5.4749 0.00000 214 5.4749 0.00000 215 5.5564 0.00000 216 5.5564 0.00000 217 5.6511 0.00000 218 5.6511 0.00000 219 5.7300 0.00000 220 5.7300 0.00000 221 5.8172 0.00000 222 5.8172 0.00000 223 5.9017 0.00000 224 5.9017 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4806 2.00000 2 -28.4798 2.00000 3 -26.4564 2.00000 4 -26.4560 2.00000 5 -25.7073 2.00000 6 -25.7010 2.00000 7 -25.6094 2.00000 8 -25.5941 2.00000 9 -25.2755 2.00000 10 -25.2488 2.00000 11 -25.1828 2.00000 12 -25.1091 2.00000 13 -24.6884 2.00000 14 -24.6775 2.00000 15 -24.3828 2.00000 16 -24.3762 2.00000 17 -24.3304 2.00000 18 -24.3293 2.00000 19 -24.1831 2.00000 20 -24.1735 2.00000 21 -24.0621 2.00000 22 -24.0314 2.00000 23 -23.2668 2.00000 24 -23.2519 2.00000 25 -23.1492 2.00000 26 -23.1467 2.00000 27 -22.1393 2.00000 28 -22.1357 2.00000 29 -21.7716 2.00000 30 -21.7590 2.00000 31 -21.4978 2.00000 32 -21.4696 2.00000 33 -21.1782 2.00000 34 -21.1264 2.00000 35 -20.2616 2.00000 36 -20.2283 2.00000 37 -20.1837 2.00000 38 -20.1820 2.00000 39 -20.0048 2.00000 40 -19.9534 2.00000 41 -14.7399 2.00000 42 -14.7152 2.00000 43 -14.3205 2.00000 44 -14.3049 2.00000 45 -13.7199 2.00000 46 -13.7056 2.00000 47 -13.4221 2.00000 48 -13.4044 2.00000 49 -13.1125 2.00000 50 -13.0892 2.00000 51 -12.9549 2.00000 52 -12.9405 2.00000 53 -12.7026 2.00000 54 -12.5567 2.00000 55 -11.8570 2.00000 56 -11.7479 2.00000 57 -11.6620 2.00000 58 -11.6326 2.00000 59 -11.4216 2.00000 60 -11.3406 2.00000 61 -11.2845 2.00000 62 -11.1146 2.00000 63 -10.9565 2.00000 64 -10.8761 2.00000 65 -10.7943 2.00000 66 -10.7289 2.00000 67 -10.7283 2.00000 68 -10.7045 2.00000 69 -10.6372 2.00000 70 -10.5408 2.00000 71 -10.2413 2.00000 72 -10.2043 2.00000 73 -10.1019 2.00000 74 -10.0916 2.00000 75 -10.0307 2.00000 76 -9.9472 2.00000 77 -9.9200 2.00000 78 -9.9019 2.00000 79 -9.7214 2.00000 80 -9.6963 2.00000 81 -9.6749 2.00000 82 -9.6142 2.00000 83 -9.4526 2.00000 84 -9.4375 2.00000 85 -8.9948 2.00000 86 -8.9659 2.00000 87 -8.7863 2.00000 88 -8.7139 2.00000 89 -8.5753 2.00000 90 -8.5405 2.00000 91 -8.4711 2.00000 92 -8.4362 2.00000 93 -8.3000 2.00000 94 -8.2812 2.00000 95 -8.1614 2.00000 96 -8.1290 2.00000 97 -8.1087 2.00000 98 -8.0994 2.00000 99 -8.0260 2.00000 100 -7.9955 2.00000 101 -7.9660 2.00000 102 -7.9585 2.00000 103 -7.8754 2.00000 104 -7.8272 2.00000 105 -7.8160 2.00000 106 -7.7702 2.00000 107 -7.7115 2.00000 108 -7.6420 2.00000 109 -7.6383 2.00000 110 -7.6085 2.00000 111 -7.4914 2.00000 112 -7.4722 2.00000 113 -7.3935 2.00000 114 -7.3631 2.00000 115 -7.0895 2.00000 116 -6.9559 2.00000 117 -6.9112 2.00000 118 -6.8023 2.00000 119 -6.7694 2.00000 120 -6.6625 2.00000 121 -6.5994 2.00000 122 -6.5588 2.00000 123 -6.3885 2.00000 124 -6.3495 2.00000 125 -6.2990 2.00000 126 -6.2185 2.00000 127 -6.2068 2.00000 128 -6.1630 2.00000 129 -6.1290 2.00000 130 -6.0901 2.00000 131 -6.0369 2.00000 132 -6.0343 2.00000 133 -5.3712 2.00000 134 -5.2937 2.00000 135 -5.2744 2.00000 136 -5.1635 2.00000 137 -4.9648 2.00000 138 -4.9165 2.00000 139 -4.7765 2.00000 140 -4.7641 2.00000 141 -4.4724 2.00000 142 -4.3661 2.00000 143 -4.3086 2.00000 144 -4.2492 2.00000 145 -4.1777 2.00000 146 -4.1461 2.00000 147 -3.8609 2.00000 148 -3.8466 2.00000 149 -3.7264 2.00000 150 -3.6462 2.00000 151 -3.6261 2.00000 152 -3.6115 2.00000 153 -3.4066 2.00000 154 -3.3652 2.00000 155 -2.3633 2.00000 156 -2.3150 2.00000 157 -2.1352 2.00000 158 -2.0665 2.00000 159 -1.8442 1.99731 160 -1.8287 1.98958 161 -1.0434 0.00000 162 -0.9182 0.00000 163 0.0590 0.00000 164 0.1040 0.00000 165 0.8002 0.00000 166 1.0076 0.00000 167 1.5106 0.00000 168 1.5453 0.00000 169 1.9088 0.00000 170 1.9305 0.00000 171 2.0237 0.00000 172 2.1351 0.00000 173 2.4757 0.00000 174 2.5061 0.00000 175 2.5924 0.00000 176 2.6864 0.00000 177 2.8030 0.00000 178 2.8124 0.00000 179 2.9577 0.00000 180 3.0515 0.00000 181 3.1408 0.00000 182 3.1445 0.00000 183 3.1871 0.00000 184 3.2439 0.00000 185 3.3014 0.00000 186 3.3441 0.00000 187 3.6130 0.00000 188 3.6400 0.00000 189 3.6599 0.00000 190 3.6633 0.00000 191 3.8076 0.00000 192 3.8193 0.00000 193 4.0999 0.00000 194 4.1247 0.00000 195 4.2975 0.00000 196 4.3013 0.00000 197 4.4006 0.00000 198 4.4372 0.00000 199 4.5829 0.00000 200 4.6558 0.00000 201 4.7282 0.00000 202 4.8143 0.00000 203 4.8390 0.00000 204 4.9296 0.00000 205 4.9339 0.00000 206 4.9785 0.00000 207 5.0389 0.00000 208 5.1684 0.00000 209 5.1895 0.00000 210 5.3237 0.00000 211 5.3981 0.00000 212 5.4172 0.00000 213 5.4580 0.00000 214 5.5240 0.00000 215 5.6060 0.00000 216 5.6263 0.00000 217 5.6944 0.00000 218 5.6948 0.00000 219 5.7415 0.00000 220 5.7584 0.00000 221 5.8486 0.00000 222 5.8649 0.00000 223 5.9622 0.00000 224 6.0084 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.004 0.012 -0.006 -0.009 0.026 -0.012 -0.001 -0.004 6.915 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.009 10.349 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.026 -0.001 10.350 0.002 -0.002 14.570 0.003 -0.003 -0.012 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.000 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.013 -0.043 0.015 -0.002 0.005 -0.003 0.010 0.020 -0.012 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.008 -0.002 -0.001 -0.018 -0.043 0.001 0.010 0.097 -0.008 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.015 -0.001 0.005 -0.008 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.020 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.003 0.003 0.012 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.000 -0.001 0.001 0.003 0.014 -0.006 0.007 -0.014 0.001 -0.001 0.014 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.008 0.023 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.008 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289128 Edisp (eV): -5.30343 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78775.82253 79064.82223-85627.19900 -359.12881 412.65470 248.15431 Hartree 83530.85807 83834.13152-77888.21985 -166.34955 201.33178 161.07215 E(xc) -1470.32714 -1470.13128 -1473.65561 -0.90567 1.08333 0.56269 Local ************************159148.71506 484.67046 -570.47414 -396.27611 n-local -843.32067 -835.99611 -855.43515 -3.12061 1.22633 0.80274 augment 206.32765 209.58734 220.06207 2.65421 -2.84099 -0.72568 Kinetic 6056.29357 6089.43463 6265.35900 42.82773 -42.18180 -14.05150 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71867 -6.58516 -5.81160 0.05538 -0.02166 -0.01093 ------------------------------------------------------------------------------------- Total 3.16282 -0.67833 -3.44644 0.70315 0.77754 -0.47234 in kB 2.73015 -0.58553 -2.97498 0.60696 0.67118 -0.40772 external pressure = -0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.312E+01 0.226E+01 0.146E+03 -.253E+01 -.177E+01 -.147E+03 -.561E+00 -.511E+00 0.148E+01 0.272E-03 0.181E-03 0.101E-02 0.312E+01 0.226E+01 0.146E+03 -.253E+01 -.177E+01 -.147E+03 -.561E+00 -.511E+00 0.148E+01 0.272E-03 0.181E-03 0.101E-02 0.446E+00 -.142E+00 -.276E+03 -.676E+00 -.372E+00 0.275E+03 0.213E+00 0.567E+00 0.112E+01 -.117E-03 0.167E-04 -.250E-02 0.446E+00 -.142E+00 -.276E+03 -.676E+00 -.372E+00 0.275E+03 0.213E+00 0.567E+00 0.112E+01 -.117E-03 0.167E-04 -.250E-02 -.104E+02 -.861E+01 -.290E+03 0.884E+01 0.101E+02 0.285E+03 0.166E+01 -.145E+01 0.571E+01 -.182E-02 -.151E-02 0.877E-03 0.722E+01 0.391E+01 0.992E+03 -.856E+01 -.663E+01 -.998E+03 0.139E+01 0.276E+01 0.618E+01 0.129E-02 0.148E-02 -.169E-02 -.104E+02 -.861E+01 -.290E+03 0.884E+01 0.101E+02 0.285E+03 0.166E+01 -.145E+01 0.571E+01 -.182E-02 -.151E-02 0.877E-03 0.722E+01 0.391E+01 0.992E+03 -.856E+01 -.663E+01 -.998E+03 0.139E+01 0.276E+01 0.618E+01 0.129E-02 0.148E-02 -.169E-02 -.186E+03 0.106E+03 -.176E+03 0.221E+03 -.127E+03 0.166E+03 -.350E+02 0.214E+02 0.106E+02 0.459E-02 -.545E-03 0.483E-02 0.214E+03 -.147E+03 0.113E+04 -.247E+03 0.173E+03 -.114E+04 0.335E+02 -.263E+02 0.179E+02 -.297E-02 -.952E-02 -.326E-02 -.186E+03 0.106E+03 -.176E+03 0.221E+03 -.127E+03 0.166E+03 -.350E+02 0.214E+02 0.106E+02 0.459E-02 -.545E-03 0.483E-02 0.214E+03 -.147E+03 0.113E+04 -.247E+03 0.173E+03 -.114E+04 0.335E+02 -.263E+02 0.179E+02 -.297E-02 -.952E-02 -.326E-02 -.279E+02 -.913E+02 -.849E+03 0.315E+02 0.103E+03 0.880E+03 -.361E+01 -.111E+02 -.310E+02 0.697E-02 -.254E-02 0.153E-02 -.138E+02 0.233E+03 0.125E+04 0.167E+02 -.275E+03 -.129E+04 -.294E+01 0.418E+02 0.334E+02 -.528E-03 -.121E-02 0.619E-02 -.279E+02 -.913E+02 -.849E+03 0.315E+02 0.103E+03 0.880E+03 -.361E+01 -.111E+02 -.310E+02 0.697E-02 -.254E-02 0.153E-02 -.138E+02 0.233E+03 0.125E+04 0.167E+02 -.275E+03 -.129E+04 -.294E+01 0.418E+02 0.334E+02 -.528E-03 -.121E-02 0.619E-02 0.116E+02 -.196E+03 0.480E+02 -.147E+02 0.235E+03 -.800E+02 0.318E+01 -.394E+02 0.321E+02 0.184E-02 0.482E-02 0.143E-01 0.610E+02 0.990E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.488E+01 0.131E+02 -.296E+02 -.179E-02 0.144E-02 -.164E-02 0.116E+02 -.196E+03 0.480E+02 -.147E+02 0.235E+03 -.800E+02 0.318E+01 -.394E+02 0.321E+02 0.184E-02 0.482E-02 0.143E-01 0.610E+02 0.990E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.488E+01 0.131E+02 -.296E+02 -.179E-02 0.144E-02 -.164E-02 0.173E+03 0.148E+03 -.254E+03 -.207E+03 -.175E+03 0.248E+03 0.339E+02 0.273E+02 0.632E+01 0.345E-02 0.229E-02 0.632E-02 -.233E+03 -.104E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.776E+01 -.183E-02 -.116E-03 -.358E-02 0.173E+03 0.148E+03 -.254E+03 -.207E+03 -.175E+03 0.248E+03 0.339E+02 0.273E+02 0.632E+01 0.345E-02 0.229E-02 0.632E-02 -.233E+03 -.104E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.776E+01 -.183E-02 -.116E-03 -.358E-02 -.948E+01 -.184E+02 0.207E+03 -.315E+01 0.158E+02 -.244E+03 0.127E+02 0.264E+01 0.368E+02 -.907E-02 -.293E-02 0.124E-01 0.153E+02 0.348E+02 0.591E+03 -.661E+01 -.462E+02 -.565E+03 -.870E+01 0.113E+02 -.266E+02 0.158E-02 -.453E-02 -.365E-02 -.948E+01 -.184E+02 0.207E+03 -.315E+01 0.158E+02 -.244E+03 0.127E+02 0.264E+01 0.368E+02 -.907E-02 -.293E-02 0.124E-01 0.153E+02 0.348E+02 0.591E+03 -.661E+01 -.462E+02 -.565E+03 -.870E+01 0.113E+02 -.266E+02 0.158E-02 -.453E-02 -.365E-02 -.393E+02 0.363E+02 0.846E+02 0.768E+02 -.427E+02 -.668E+02 -.374E+02 0.647E+01 -.178E+02 -.108E-01 0.106E-01 -.216E-02 0.474E+02 -.562E+02 0.749E+03 -.712E+02 0.640E+02 -.738E+03 0.238E+02 -.779E+01 -.101E+02 -.834E-03 -.512E-02 0.442E-02 -.393E+02 0.363E+02 0.846E+02 0.768E+02 -.427E+02 -.668E+02 -.374E+02 0.647E+01 -.178E+02 -.108E-01 0.106E-01 -.216E-02 0.474E+02 -.562E+02 0.749E+03 -.712E+02 0.640E+02 -.738E+03 0.238E+02 -.779E+01 -.101E+02 -.834E-03 -.512E-02 0.442E-02 0.560E+02 -.315E+02 0.171E+03 -.766E+02 0.419E+02 -.140E+03 0.206E+02 -.103E+02 -.307E+02 -.196E-03 -.131E-01 0.243E-02 -.587E+02 -.925E+01 0.517E+03 0.445E+02 -.450E+01 -.492E+03 0.142E+02 0.138E+02 -.256E+02 0.100E-01 -.382E-02 0.301E-02 0.560E+02 -.315E+02 0.171E+03 -.766E+02 0.419E+02 -.140E+03 0.206E+02 -.103E+02 -.307E+02 -.196E-03 -.131E-01 0.243E-02 -.587E+02 -.925E+01 0.517E+03 0.445E+02 -.450E+01 -.492E+03 0.142E+02 0.138E+02 -.256E+02 0.100E-01 -.382E-02 0.301E-02 0.600E+01 -.453E+01 -.745E+03 -.239E+02 0.523E+01 0.772E+03 0.180E+02 -.688E+00 -.272E+02 -.113E-02 -.602E-02 -.170E-02 0.238E+02 0.559E+01 -.108E+04 -.420E+02 0.124E+02 0.111E+04 0.182E+02 -.180E+02 -.280E+02 -.145E-02 -.230E-02 -.485E-02 0.600E+01 -.453E+01 -.745E+03 -.239E+02 0.523E+01 0.772E+03 0.180E+02 -.688E+00 -.272E+02 -.113E-02 -.602E-02 -.170E-02 0.238E+02 0.559E+01 -.108E+04 -.420E+02 0.124E+02 0.111E+04 0.182E+02 -.180E+02 -.280E+02 -.145E-02 -.230E-02 -.485E-02 0.211E+01 0.402E+00 -.792E+03 0.133E+02 0.178E+01 0.819E+03 -.155E+02 -.212E+01 -.268E+02 0.938E-03 0.143E-02 -.360E-02 -.317E+02 0.208E+02 -.108E+04 0.631E+02 -.113E+02 0.110E+04 -.314E+02 -.953E+01 -.233E+02 -.650E-02 0.980E-02 -.135E-01 0.211E+01 0.402E+00 -.792E+03 0.133E+02 0.178E+01 0.819E+03 -.155E+02 -.212E+01 -.268E+02 0.938E-03 0.143E-02 -.360E-02 -.317E+02 0.208E+02 -.108E+04 0.631E+02 -.113E+02 0.110E+04 -.314E+02 -.953E+01 -.233E+02 -.650E-02 0.980E-02 -.135E-01 -.298E+02 -.426E+02 -.110E+04 0.535E+02 0.531E+02 0.106E+04 -.236E+02 -.106E+02 0.337E+02 -.198E-03 0.382E-02 -.113E-01 0.535E+01 -.874E+01 -.407E+03 -.397E+01 0.214E+02 0.432E+03 -.131E+01 -.127E+02 -.251E+02 0.623E-02 0.101E-01 0.296E-02 -.298E+02 -.426E+02 -.110E+04 0.535E+02 0.531E+02 0.106E+04 -.236E+02 -.106E+02 0.337E+02 -.198E-03 0.382E-02 -.113E-01 0.535E+01 -.874E+01 -.407E+03 -.397E+01 0.214E+02 0.432E+03 -.131E+01 -.127E+02 -.251E+02 0.623E-02 0.101E-01 0.296E-02 0.123E+02 -.487E+02 -.281E+02 -.143E+02 0.547E+02 0.336E+02 0.206E+01 -.597E+01 -.547E+01 -.120E-03 -.101E-03 0.133E-02 0.160E+01 0.138E+02 0.176E+03 0.165E+00 -.168E+02 -.180E+03 -.175E+01 0.297E+01 0.479E+01 0.819E-04 -.105E-03 -.411E-04 0.123E+02 -.487E+02 -.281E+02 -.143E+02 0.547E+02 0.336E+02 0.206E+01 -.597E+01 -.547E+01 -.120E-03 -.101E-03 0.133E-02 0.160E+01 0.138E+02 0.176E+03 0.165E+00 -.168E+02 -.180E+03 -.175E+01 0.297E+01 0.479E+01 0.819E-04 -.105E-03 -.411E-04 -.487E+02 0.329E+02 -.231E+01 0.548E+02 -.376E+02 0.554E+01 -.603E+01 0.468E+01 -.319E+01 0.155E-03 -.272E-03 0.147E-02 0.401E+02 -.226E+02 0.131E+03 -.455E+02 0.277E+02 -.133E+03 0.531E+01 -.506E+01 0.197E+01 0.352E-04 -.508E-04 -.243E-03 -.487E+02 0.329E+02 -.231E+01 0.548E+02 -.376E+02 0.554E+01 -.603E+01 0.468E+01 -.319E+01 0.155E-03 -.272E-03 0.147E-02 0.401E+02 -.226E+02 0.131E+03 -.455E+02 0.277E+02 -.133E+03 0.531E+01 -.506E+01 0.197E+01 0.352E-04 -.509E-04 -.243E-03 0.537E+02 0.543E+02 0.463E+02 -.598E+02 -.599E+02 -.483E+02 0.603E+01 0.556E+01 0.195E+01 0.248E-03 0.117E-02 0.127E-02 -.361E+02 -.245E+02 0.114E+03 0.423E+02 0.283E+02 -.114E+03 -.619E+01 -.385E+01 -.451E+00 -.129E-03 0.431E-04 0.333E-04 0.537E+02 0.543E+02 0.463E+02 -.598E+02 -.599E+02 -.483E+02 0.603E+01 0.556E+01 0.195E+01 0.248E-03 0.117E-02 0.127E-02 -.361E+02 -.245E+02 0.114E+03 0.423E+02 0.283E+02 -.114E+03 -.619E+01 -.385E+01 -.451E+00 -.129E-03 0.431E-04 0.333E-04 0.293E+02 -.566E+02 0.271E+02 -.325E+02 0.637E+02 -.281E+02 0.323E+01 -.715E+01 0.111E+01 0.986E-04 -.848E-03 0.122E-02 -.940E+01 0.229E+02 0.191E+03 0.101E+02 -.284E+02 -.195E+03 -.653E+00 0.555E+01 0.461E+01 -.151E-03 -.522E-03 -.345E-03 0.293E+02 -.566E+02 0.271E+02 -.325E+02 0.637E+02 -.281E+02 0.323E+01 -.715E+01 0.111E+01 0.986E-04 -.848E-03 0.122E-02 -.940E+01 0.229E+02 0.191E+03 0.101E+02 -.284E+02 -.195E+03 -.653E+00 0.555E+01 0.461E+01 -.151E-03 -.522E-03 -.345E-03 -.677E+02 -.183E+02 0.724E+02 0.751E+02 0.194E+02 -.754E+02 -.735E+01 -.117E+01 0.295E+01 -.693E-04 -.367E-03 0.706E-03 -.131E+01 -.254E+01 0.160E+03 -.172E+01 0.302E+01 -.165E+03 0.310E+01 -.494E+00 0.449E+01 -.176E-03 0.552E-04 -.687E-03 -.677E+02 -.183E+02 0.724E+02 0.751E+02 0.194E+02 -.754E+02 -.735E+01 -.117E+01 0.295E+01 -.694E-04 -.367E-03 0.706E-03 -.131E+01 -.254E+01 0.160E+03 -.172E+01 0.302E+01 -.165E+03 0.310E+01 -.494E+00 0.449E+01 -.176E-03 0.552E-04 -.687E-03 0.306E+02 0.270E+02 0.826E+02 -.329E+02 -.310E+02 -.866E+02 0.226E+01 0.394E+01 0.393E+01 0.249E-03 0.196E-03 0.106E-02 -.602E+02 -.355E+02 0.112E+03 0.670E+02 0.395E+02 -.113E+03 -.679E+01 -.408E+01 0.148E+01 -.254E-03 -.682E-03 0.316E-03 0.306E+02 0.270E+02 0.826E+02 -.329E+02 -.310E+02 -.866E+02 0.226E+01 0.394E+01 0.393E+01 0.249E-03 0.196E-03 0.106E-02 -.602E+02 -.355E+02 0.112E+03 0.670E+02 0.395E+02 -.113E+03 -.679E+01 -.408E+01 0.148E+01 -.254E-03 -.682E-03 0.316E-03 0.339E+01 -.198E+02 -.415E+02 -.462E+01 0.240E+02 0.359E+02 0.121E+01 -.420E+01 0.552E+01 -.204E-03 0.154E-03 -.426E-03 0.166E+02 0.646E+02 -.151E+03 -.171E+02 -.720E+02 0.149E+03 0.554E+00 0.736E+01 0.220E+01 -.126E-03 -.388E-03 -.153E-02 0.339E+01 -.198E+02 -.415E+02 -.462E+01 0.240E+02 0.359E+02 0.121E+01 -.420E+01 0.552E+01 -.204E-03 0.154E-03 -.426E-03 0.166E+02 0.646E+02 -.151E+03 -.171E+02 -.720E+02 0.149E+03 0.554E+00 0.736E+01 0.220E+01 -.126E-03 -.388E-03 -.153E-02 -.500E+02 0.125E+02 -.102E+03 0.562E+02 -.162E+02 0.101E+03 -.621E+01 0.378E+01 0.139E+01 -.178E-03 -.182E-05 -.537E-03 -.485E+02 -.172E+02 -.143E+03 0.544E+02 0.195E+02 0.140E+03 -.598E+01 -.223E+01 0.345E+01 -.560E-04 -.371E-04 -.156E-02 -.500E+02 0.125E+02 -.102E+03 0.562E+02 -.162E+02 0.101E+03 -.621E+01 0.378E+01 0.139E+01 -.178E-03 -.181E-05 -.537E-03 -.485E+02 -.172E+02 -.143E+03 0.544E+02 0.195E+02 0.140E+03 -.598E+01 -.223E+01 0.345E+01 -.560E-04 -.372E-04 -.156E-02 0.435E+02 0.167E+02 -.107E+03 -.492E+02 -.206E+02 0.105E+03 0.569E+01 0.395E+01 0.156E+01 0.380E-04 -.696E-05 -.586E-03 0.670E+02 -.303E+02 -.172E+03 -.744E+02 0.338E+02 0.171E+03 0.734E+01 -.349E+01 0.109E+01 0.760E-03 0.112E-03 -.173E-02 0.435E+02 0.167E+02 -.107E+03 -.492E+02 -.206E+02 0.105E+03 0.569E+01 0.395E+01 0.156E+01 0.380E-04 -.696E-05 -.586E-03 0.670E+02 -.303E+02 -.172E+03 -.744E+02 0.338E+02 0.171E+03 0.734E+01 -.349E+01 0.109E+01 0.760E-03 0.112E-03 -.173E-02 -.359E+01 -.156E+02 -.502E+02 0.464E+01 0.195E+02 0.450E+02 -.108E+01 -.395E+01 0.521E+01 0.373E-04 0.442E-03 -.409E-03 -.269E+01 0.585E+02 -.139E+03 0.182E+01 -.653E+02 0.135E+03 0.867E+00 0.674E+01 0.331E+01 -.718E-04 0.282E-03 -.168E-02 -.359E+01 -.156E+02 -.502E+02 0.464E+01 0.195E+02 0.450E+02 -.108E+01 -.395E+01 0.521E+01 0.373E-04 0.442E-03 -.409E-03 -.269E+01 0.585E+02 -.139E+03 0.182E+01 -.653E+02 0.135E+03 0.867E+00 0.674E+01 0.331E+01 -.718E-04 0.282E-03 -.168E-02 0.678E+02 -.439E+02 -.214E+03 -.747E+02 0.482E+02 0.217E+03 0.684E+01 -.426E+01 -.261E+01 -.134E-03 0.111E-04 -.162E-02 0.376E+02 0.744E+01 -.620E+01 -.442E+02 -.874E+01 0.214E+01 0.661E+01 0.129E+01 0.402E+01 -.391E-03 0.346E-05 0.442E-03 0.678E+02 -.439E+02 -.214E+03 -.747E+02 0.482E+02 0.217E+03 0.684E+01 -.426E+01 -.261E+01 -.134E-03 0.111E-04 -.162E-02 0.376E+02 0.744E+01 -.620E+01 -.442E+02 -.874E+01 0.214E+01 0.661E+01 0.129E+01 0.402E+01 -.391E-03 0.347E-05 0.442E-03 -.230E+02 0.524E+02 -.243E+03 0.252E+02 -.581E+02 0.249E+03 -.226E+01 0.574E+01 -.572E+01 0.261E-03 -.264E-03 -.120E-02 -.321E+02 0.207E+02 -.652E+01 0.382E+02 -.232E+02 0.264E+01 -.622E+01 0.252E+01 0.390E+01 0.682E-03 0.284E-04 0.530E-03 -.230E+02 0.524E+02 -.243E+03 0.252E+02 -.581E+02 0.249E+03 -.226E+01 0.574E+01 -.572E+01 0.261E-03 -.264E-03 -.120E-02 -.321E+02 0.207E+02 -.652E+01 0.382E+02 -.232E+02 0.264E+01 -.622E+01 0.252E+01 0.390E+01 0.682E-03 0.284E-04 0.530E-03 ----------------------------------------------------------------------------------------------- 0.143E+02 0.416E+02 0.135E+03 -.867E-12 0.462E-12 -.985E-12 -.143E+02 -.416E+02 -.135E+03 -.284E-02 -.167E-01 0.528E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22825 -0.10184 15.12242 0.040379 -0.006838 -0.026026 3.37698 4.84845 15.12242 0.040379 -0.006838 -0.026026 6.98321 9.11531 21.20441 -0.023420 0.043581 0.002723 3.37797 4.16502 21.20441 -0.023420 0.043581 0.002723 3.22307 8.18592 18.97472 0.127435 0.020856 -0.020396 3.80990 1.53673 12.62568 0.043249 0.043245 -0.042530 6.82830 3.23562 18.97472 0.127435 0.020856 -0.020396 0.20467 6.48702 12.62568 0.043249 0.043245 -0.042530 0.86604 2.44787 18.74297 -0.033694 0.008203 0.030154 6.32151 7.43154 12.32174 -0.036655 -0.017385 0.022208 4.47127 7.39817 18.74297 -0.033694 0.008203 0.030154 2.71628 2.48124 12.32174 -0.036655 -0.017385 0.022208 3.32896 8.77225 20.42295 -0.021493 0.020028 0.005588 3.89008 0.38726 11.75861 -0.031055 0.007992 0.032720 6.93419 3.82195 20.42295 -0.021493 0.020028 0.005588 0.28484 5.33756 11.75861 -0.031055 0.007992 0.032720 3.07351 9.29539 18.06058 0.002528 -0.001671 0.037325 3.58304 1.00986 14.09648 -0.061075 -0.029634 -0.049807 6.67875 4.34509 18.06058 0.002528 -0.001671 0.037325 -0.02219 5.96015 14.09648 -0.061075 -0.029634 -0.049807 2.06967 7.25733 18.97274 -0.058101 -0.065927 0.019477 5.11508 2.30242 12.69374 0.072038 0.008232 0.036692 5.67491 2.30704 18.97274 -0.058101 -0.065927 0.019477 1.50985 7.25271 12.69374 0.072038 0.008232 0.036692 1.15819 0.66187 16.49503 0.026062 -0.040372 -0.024319 5.40082 8.83146 14.23290 0.017884 -0.074174 -0.046385 4.76342 5.61216 16.49503 0.026062 -0.040372 -0.024319 1.79559 3.88116 14.23290 0.017884 -0.074174 -0.046385 1.88702 5.17836 16.67637 0.072896 0.091705 0.042904 4.86201 4.64212 13.83161 -0.028710 0.018001 0.036878 5.49225 0.22806 16.67637 0.072896 0.091705 0.042904 1.25678 9.59242 13.83161 -0.028710 0.018001 0.036878 0.52654 7.74173 15.87568 -0.035834 0.061371 0.081731 6.66523 1.91853 14.66042 -0.070130 0.043674 -0.125068 4.13178 2.79144 15.87568 -0.035834 0.061371 0.081731 3.05999 6.86883 14.66042 -0.070130 0.043674 -0.125068 1.26399 0.61356 20.60837 0.095579 -0.009557 0.048299 1.31606 7.89623 21.96013 -0.008054 0.001866 -0.032985 4.86922 5.56385 20.60837 0.095579 -0.009557 0.048299 4.92130 2.94593 21.96013 -0.008054 0.001866 -0.032985 1.77955 5.44640 20.78652 0.013020 0.050098 -0.009397 1.93403 2.85340 22.08799 0.010689 0.025538 -0.042955 5.38478 0.49610 20.78652 0.013020 0.050098 -0.009397 5.53926 7.80369 22.08799 0.010689 0.025538 -0.042955 3.47214 5.08951 23.12919 0.057797 -0.050671 0.040508 3.28411 3.28615 19.42504 0.078205 -0.040927 -0.065295 7.07738 0.13922 23.12919 0.057797 -0.050671 0.040508 6.88935 8.23644 19.42504 0.078205 -0.040927 -0.065295 0.93138 1.34502 17.14947 0.001859 0.032444 0.044079 5.71432 8.31072 13.39031 0.020841 -0.016610 0.031466 4.53661 6.29532 17.14947 0.001859 0.032444 0.044079 2.10908 3.36043 13.39031 0.020841 -0.016610 0.031466 1.86597 0.11960 16.89378 -0.021657 0.018528 0.017455 4.71162 9.49743 13.96403 -0.037222 0.028411 0.004990 5.47120 5.06990 16.89378 -0.021657 0.018528 0.017455 1.10638 4.54713 13.96403 -0.037222 0.028411 0.004990 1.17939 4.55137 16.44699 -0.068185 -0.060461 -0.049783 5.71712 5.15743 13.88626 -0.006584 -0.042539 -0.019030 4.78463 9.50166 16.44699 -0.068185 -0.060461 -0.049783 2.11189 0.20713 13.88626 -0.006584 -0.042539 -0.019030 1.46685 6.06104 16.52921 0.016925 -0.011361 0.029406 4.96788 3.86682 13.20404 0.028813 0.030869 0.012086 5.07208 1.11075 16.52921 0.016925 -0.011361 0.029406 1.36265 8.81711 13.20404 0.028813 0.030869 0.012086 1.43081 7.88134 15.50903 0.043715 -0.005586 -0.028364 6.07068 2.02650 13.80073 0.054552 -0.015754 0.084475 5.03604 2.93105 15.50903 0.043715 -0.005586 -0.028364 2.46544 6.97680 13.80073 0.054552 -0.015754 0.084475 0.16555 7.06150 15.17955 -0.009278 -0.054319 -0.056564 0.28105 2.41664 14.46955 0.001154 -0.023288 -0.003588 3.77078 2.11121 15.17955 -0.009278 -0.054319 -0.056564 3.88629 7.36694 14.46955 0.001154 -0.023288 -0.003588 1.09852 1.21365 19.81307 -0.029426 -0.010766 -0.029411 1.25174 6.95058 21.66514 0.009436 -0.000194 0.019321 4.70375 6.16394 19.81307 -0.029426 -0.010766 -0.029411 4.85698 2.00028 21.66514 0.009436 -0.000194 0.019321 2.10065 0.10379 20.40845 -0.075545 0.014975 0.008150 2.13962 8.19406 21.46969 -0.004613 0.012156 0.025511 5.70588 5.05408 20.40845 -0.075545 0.014975 0.008150 5.74486 3.24377 21.46969 -0.004613 0.012156 0.025511 0.97564 4.88706 20.55544 -0.013104 0.001999 -0.024470 1.05598 3.26322 21.95112 -0.026688 -0.039182 -0.079115 4.58087 -0.06324 20.55544 -0.013104 0.001999 -0.024470 4.66121 8.21352 21.95112 -0.026688 -0.039182 -0.079115 1.93760 6.05816 19.98514 -0.006241 -0.036458 0.009175 1.80709 1.97204 21.63893 0.004383 -0.043608 -0.003575 5.54284 1.10786 19.98514 -0.006241 -0.036458 0.009175 5.41232 6.92234 21.63893 0.004383 -0.043608 -0.003575 2.68390 5.55794 23.44925 -0.028828 0.044332 0.034233 2.45520 3.11668 18.91438 0.027169 -0.005289 -0.004384 6.28913 0.60765 23.44925 -0.028828 0.044332 0.034233 6.06044 8.06697 18.91438 0.027169 -0.005289 -0.004384 0.10264 -0.51884 23.80796 -0.026563 0.040159 -0.024889 0.46886 7.90993 18.92272 -0.104449 0.034306 0.050783 3.70787 4.43146 23.80796 -0.026563 0.040159 -0.024889 4.07410 2.95964 18.92272 -0.104449 0.034306 0.050783 ----------------------------------------------------------------------------------- total drift: 0.002584 0.007332 0.000434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6718246088 eV energy without entropy= -504.6693016167 energy(sigma->0) = -504.67056311 d Force = 0.3269463E-02[-0.152E-03, 0.669E-02] d Energy = 0.3307301E-02-0.378E-04 d Force = 0.7919237E+01[ 0.801E+01, 0.782E+01] d Ewald = 0.7919277E+01-0.404E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3187978E-04 (-0.1483587E+00) number of electron 320.0000020 magnetization augmentation part 24.2896484 magnetization free energy = -0.499368420112E+03 energy without entropy= -0.499366286689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2693413E-02 (-0.2851709E-02) number of electron 320.0000020 magnetization augmentation part 24.2890073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.499371113525E+03 energy without entropy= -0.499368852774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1227302E-03 (-0.3986335E-04) number of electron 320.0000020 magnetization augmentation part 24.2896091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 1.0117 1.9483 free energy = -0.499370990795E+03 energy without entropy= -0.499368795318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1502529E-04 (-0.3247660E-04) number of electron 320.0000020 magnetization augmentation part 24.2896432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.2114 1.0111 1.0111 free energy = -0.499370975770E+03 energy without entropy= -0.499368733718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4784848E-05 (-0.5566706E-05) number of electron 320.0000020 magnetization augmentation part 24.2896432 magnetization free energy = -0.499370980554E+03 energy without entropy= -0.499368746717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5593 2 -41.5593 3 -44.6677 4 -44.6677 5-100.0523 6 -95.9324 7-100.0523 8 -95.9324 9 -79.8234 10 -75.5887 11 -79.8234 12 -75.5887 13 -80.1115 14 -75.2019 15 -80.1115 16 -75.2019 17 -79.3849 18 -76.0889 19 -79.3849 20 -76.0889 21 -79.7358 22 -75.8529 23 -79.7358 24 -75.8529 25 -78.4834 26 -77.0212 27 -78.4834 28 -77.0212 29 -78.4292 30 -76.5585 31 -78.4292 32 -76.5585 33 -77.5086 34 -77.2205 35 -77.5086 36 -77.2205 37 -80.7720 38 -80.7661 39 -80.7720 40 -80.7661 41 -80.6747 42 -80.8505 43 -80.6747 44 -80.8505 45 -81.7498 46 -79.9428 47 -81.7498 48 -79.9428 49 -42.4282 50 -39.3873 51 -42.4282 52 -39.3873 53 -42.2713 54 -40.3618 55 -42.2713 56 -40.3618 57 -42.3421 58 -39.8037 59 -42.3421 60 -39.8037 61 -41.8784 62 -39.6426 63 -41.8784 64 -39.6426 65 -41.3151 66 -39.5322 67 -41.3151 68 -39.5322 69 -40.0247 70 -40.9526 71 -40.0247 72 -40.9526 73 -43.6922 74 -44.2628 75 -43.6922 76 -44.2628 77 -44.0724 78 -44.0352 79 -44.0724 80 -44.0352 81 -43.8578 82 -44.7369 83 -43.8578 84 -44.7369 85 -43.4848 86 -44.0930 87 -43.4848 88 -44.0930 89 -45.6397 90 -43.2891 91 -45.6397 92 -43.2891 93 -45.5389 94 -43.2270 95 -45.5389 96 -43.2270 E-fermi : -1.7368 XC(G=0): -4.2729 alpha+bet : -3.1374 Fermi energy: -1.7368242192 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4967 2.00000 2 -28.4789 2.00000 3 -26.4619 2.00000 4 -26.4527 2.00000 5 -25.7632 2.00000 6 -25.6822 2.00000 7 -25.5731 2.00000 8 -25.5134 2.00000 9 -25.4447 2.00000 10 -25.2505 2.00000 11 -25.1036 2.00000 12 -25.0944 2.00000 13 -24.6229 2.00000 14 -24.6186 2.00000 15 -24.3452 2.00000 16 -24.3431 2.00000 17 -24.3212 2.00000 18 -24.3192 2.00000 19 -24.3093 2.00000 20 -24.3076 2.00000 21 -24.1255 2.00000 22 -24.0148 2.00000 23 -23.2728 2.00000 24 -23.2451 2.00000 25 -23.1456 2.00000 26 -23.1405 2.00000 27 -22.1415 2.00000 28 -22.1401 2.00000 29 -21.7321 2.00000 30 -21.7233 2.00000 31 -21.5527 2.00000 32 -21.4700 2.00000 33 -21.2083 2.00000 34 -21.1040 2.00000 35 -20.2795 2.00000 36 -20.2199 2.00000 37 -20.1876 2.00000 38 -20.1577 2.00000 39 -20.0184 2.00000 40 -19.9465 2.00000 41 -14.8188 2.00000 42 -14.4068 2.00000 43 -14.3175 2.00000 44 -14.3010 2.00000 45 -13.8580 2.00000 46 -13.7322 2.00000 47 -13.4346 2.00000 48 -13.2580 2.00000 49 -13.0646 2.00000 50 -12.9920 2.00000 51 -12.9377 2.00000 52 -12.8305 2.00000 53 -12.7376 2.00000 54 -12.6356 2.00000 55 -12.0824 2.00000 56 -11.8662 2.00000 57 -11.7047 2.00000 58 -11.5995 2.00000 59 -11.5632 2.00000 60 -11.3941 2.00000 61 -11.3390 2.00000 62 -11.1840 2.00000 63 -10.9885 2.00000 64 -10.8722 2.00000 65 -10.8138 2.00000 66 -10.7686 2.00000 67 -10.7046 2.00000 68 -10.6066 2.00000 69 -10.5609 2.00000 70 -10.5154 2.00000 71 -10.4215 2.00000 72 -10.2245 2.00000 73 -10.1535 2.00000 74 -10.0572 2.00000 75 -10.0512 2.00000 76 -9.9665 2.00000 77 -9.9065 2.00000 78 -9.7737 2.00000 79 -9.7541 2.00000 80 -9.7244 2.00000 81 -9.6608 2.00000 82 -9.6400 2.00000 83 -9.5317 2.00000 84 -9.3978 2.00000 85 -9.1139 2.00000 86 -8.8681 2.00000 87 -8.6868 2.00000 88 -8.6614 2.00000 89 -8.5523 2.00000 90 -8.4666 2.00000 91 -8.4515 2.00000 92 -8.4140 2.00000 93 -8.4092 2.00000 94 -8.3465 2.00000 95 -8.1705 2.00000 96 -8.1309 2.00000 97 -8.0942 2.00000 98 -8.0167 2.00000 99 -7.9842 2.00000 100 -7.9696 2.00000 101 -7.9554 2.00000 102 -7.9188 2.00000 103 -7.8525 2.00000 104 -7.8293 2.00000 105 -7.8152 2.00000 106 -7.7981 2.00000 107 -7.7136 2.00000 108 -7.7124 2.00000 109 -7.7073 2.00000 110 -7.6541 2.00000 111 -7.6091 2.00000 112 -7.4691 2.00000 113 -7.4135 2.00000 114 -7.2498 2.00000 115 -7.0439 2.00000 116 -6.8742 2.00000 117 -6.8266 2.00000 118 -6.7515 2.00000 119 -6.7098 2.00000 120 -6.6916 2.00000 121 -6.6584 2.00000 122 -6.6279 2.00000 123 -6.4173 2.00000 124 -6.4092 2.00000 125 -6.2672 2.00000 126 -6.2506 2.00000 127 -6.1741 2.00000 128 -6.1717 2.00000 129 -6.1348 2.00000 130 -6.0077 2.00000 131 -5.9726 2.00000 132 -5.9496 2.00000 133 -5.3478 2.00000 134 -5.2964 2.00000 135 -5.2736 2.00000 136 -5.1837 2.00000 137 -4.9840 2.00000 138 -4.9327 2.00000 139 -4.7849 2.00000 140 -4.6753 2.00000 141 -4.4504 2.00000 142 -4.4157 2.00000 143 -4.3389 2.00000 144 -4.2130 2.00000 145 -4.1910 2.00000 146 -4.0747 2.00000 147 -3.8489 2.00000 148 -3.8275 2.00000 149 -3.7085 2.00000 150 -3.7058 2.00000 151 -3.6013 2.00000 152 -3.5853 2.00000 153 -3.4644 2.00000 154 -3.3502 2.00000 155 -2.3750 2.00000 156 -2.3170 2.00000 157 -2.1532 2.00000 158 -2.0525 2.00000 159 -1.8463 1.99804 160 -1.8178 1.97792 161 -1.6737 0.07398 162 -0.4758 0.00000 163 -0.0690 0.00000 164 0.2090 0.00000 165 0.7683 0.00000 166 1.1119 0.00000 167 1.4128 0.00000 168 1.7383 0.00000 169 1.8490 0.00000 170 1.9104 0.00000 171 1.9575 0.00000 172 2.1443 0.00000 173 2.4128 0.00000 174 2.4915 0.00000 175 2.6972 0.00000 176 2.7058 0.00000 177 2.8144 0.00000 178 2.8820 0.00000 179 2.9252 0.00000 180 2.9696 0.00000 181 2.9698 0.00000 182 3.0687 0.00000 183 3.1248 0.00000 184 3.2126 0.00000 185 3.2443 0.00000 186 3.4691 0.00000 187 3.5006 0.00000 188 3.6889 0.00000 189 3.7151 0.00000 190 3.7568 0.00000 191 3.8447 0.00000 192 3.9246 0.00000 193 4.0154 0.00000 194 4.1302 0.00000 195 4.1860 0.00000 196 4.2050 0.00000 197 4.3112 0.00000 198 4.3715 0.00000 199 4.4595 0.00000 200 4.4777 0.00000 201 4.6655 0.00000 202 4.7902 0.00000 203 4.8761 0.00000 204 4.9651 0.00000 205 5.0853 0.00000 206 5.1783 0.00000 207 5.2161 0.00000 208 5.2379 0.00000 209 5.2695 0.00000 210 5.3209 0.00000 211 5.3817 0.00000 212 5.4161 0.00000 213 5.5144 0.00000 214 5.5712 0.00000 215 5.6403 0.00000 216 5.6453 0.00000 217 5.7165 0.00000 218 5.7681 0.00000 219 5.8062 0.00000 220 5.8700 0.00000 221 5.9119 0.00000 222 5.9286 0.00000 223 5.9528 0.00000 224 6.0684 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4900 2.00000 2 -28.4811 2.00000 3 -26.4592 2.00000 4 -26.4546 2.00000 5 -25.7459 2.00000 6 -25.7058 2.00000 7 -25.5615 2.00000 8 -25.5309 2.00000 9 -25.3973 2.00000 10 -25.2985 2.00000 11 -25.1135 2.00000 12 -25.1081 2.00000 13 -24.6847 2.00000 14 -24.6714 2.00000 15 -24.3946 2.00000 16 -24.3823 2.00000 17 -24.3367 2.00000 18 -24.3257 2.00000 19 -24.1970 2.00000 20 -24.1630 2.00000 21 -24.0977 2.00000 22 -24.0178 2.00000 23 -23.2678 2.00000 24 -23.2539 2.00000 25 -23.1436 2.00000 26 -23.1412 2.00000 27 -22.1385 2.00000 28 -22.1379 2.00000 29 -21.7602 2.00000 30 -21.7589 2.00000 31 -21.5065 2.00000 32 -21.4652 2.00000 33 -21.1749 2.00000 34 -21.1258 2.00000 35 -20.2609 2.00000 36 -20.2267 2.00000 37 -20.1926 2.00000 38 -20.1820 2.00000 39 -19.9940 2.00000 40 -19.9583 2.00000 41 -14.8028 2.00000 42 -14.6239 2.00000 43 -14.3162 2.00000 44 -14.3062 2.00000 45 -13.8655 2.00000 46 -13.7834 2.00000 47 -13.3420 2.00000 48 -13.3148 2.00000 49 -13.1162 2.00000 50 -13.0510 2.00000 51 -12.9614 2.00000 52 -12.9101 2.00000 53 -12.6924 2.00000 54 -12.5424 2.00000 55 -11.9919 2.00000 56 -11.9261 2.00000 57 -11.5803 2.00000 58 -11.5175 2.00000 59 -11.4385 2.00000 60 -11.3124 2.00000 61 -11.2602 2.00000 62 -11.1804 2.00000 63 -10.9492 2.00000 64 -10.8830 2.00000 65 -10.7591 2.00000 66 -10.7270 2.00000 67 -10.7041 2.00000 68 -10.6891 2.00000 69 -10.5998 2.00000 70 -10.5694 2.00000 71 -10.3153 2.00000 72 -10.2061 2.00000 73 -10.1506 2.00000 74 -10.0585 2.00000 75 -10.0385 2.00000 76 -9.9869 2.00000 77 -9.9205 2.00000 78 -9.8984 2.00000 79 -9.7152 2.00000 80 -9.7136 2.00000 81 -9.6781 2.00000 82 -9.6174 2.00000 83 -9.4719 2.00000 84 -9.3669 2.00000 85 -9.0618 2.00000 86 -8.8576 2.00000 87 -8.7801 2.00000 88 -8.7133 2.00000 89 -8.5562 2.00000 90 -8.4872 2.00000 91 -8.4593 2.00000 92 -8.4575 2.00000 93 -8.3227 2.00000 94 -8.2916 2.00000 95 -8.1623 2.00000 96 -8.1153 2.00000 97 -8.0853 2.00000 98 -8.0757 2.00000 99 -8.0502 2.00000 100 -8.0250 2.00000 101 -8.0082 2.00000 102 -7.9848 2.00000 103 -7.9224 2.00000 104 -7.8709 2.00000 105 -7.7950 2.00000 106 -7.7600 2.00000 107 -7.7071 2.00000 108 -7.6577 2.00000 109 -7.6349 2.00000 110 -7.6173 2.00000 111 -7.6070 2.00000 112 -7.4545 2.00000 113 -7.4225 2.00000 114 -7.4022 2.00000 115 -6.9830 2.00000 116 -6.9468 2.00000 117 -6.8153 2.00000 118 -6.7805 2.00000 119 -6.7195 2.00000 120 -6.7167 2.00000 121 -6.6243 2.00000 122 -6.5748 2.00000 123 -6.3667 2.00000 124 -6.3259 2.00000 125 -6.2917 2.00000 126 -6.2762 2.00000 127 -6.2174 2.00000 128 -6.1562 2.00000 129 -6.1315 2.00000 130 -6.1055 2.00000 131 -6.0597 2.00000 132 -6.0199 2.00000 133 -5.3482 2.00000 134 -5.3142 2.00000 135 -5.2768 2.00000 136 -5.1955 2.00000 137 -4.9638 2.00000 138 -4.9310 2.00000 139 -4.7735 2.00000 140 -4.7221 2.00000 141 -4.4336 2.00000 142 -4.4311 2.00000 143 -4.2840 2.00000 144 -4.2334 2.00000 145 -4.1923 2.00000 146 -4.1493 2.00000 147 -3.8595 2.00000 148 -3.8527 2.00000 149 -3.6893 2.00000 150 -3.6749 2.00000 151 -3.6077 2.00000 152 -3.6062 2.00000 153 -3.4254 2.00000 154 -3.3685 2.00000 155 -2.3482 2.00000 156 -2.3208 2.00000 157 -2.1246 2.00000 158 -2.0749 2.00000 159 -1.8460 1.99798 160 -1.8322 1.99303 161 -1.3194 0.00000 162 -0.5824 0.00000 163 0.2039 0.00000 164 0.2355 0.00000 165 0.5747 0.00000 166 1.0075 0.00000 167 1.3677 0.00000 168 1.5123 0.00000 169 1.7039 0.00000 170 1.8039 0.00000 171 2.1107 0.00000 172 2.2595 0.00000 173 2.4149 0.00000 174 2.4469 0.00000 175 2.5765 0.00000 176 2.6829 0.00000 177 2.7223 0.00000 178 2.8938 0.00000 179 3.0211 0.00000 180 3.0786 0.00000 181 3.1291 0.00000 182 3.1436 0.00000 183 3.2803 0.00000 184 3.3172 0.00000 185 3.3329 0.00000 186 3.4172 0.00000 187 3.4656 0.00000 188 3.6610 0.00000 189 3.7300 0.00000 190 3.7670 0.00000 191 3.8655 0.00000 192 4.0416 0.00000 193 4.0556 0.00000 194 4.1461 0.00000 195 4.1525 0.00000 196 4.3715 0.00000 197 4.4396 0.00000 198 4.5202 0.00000 199 4.5366 0.00000 200 4.6330 0.00000 201 4.7400 0.00000 202 4.7518 0.00000 203 4.8270 0.00000 204 4.9024 0.00000 205 4.9078 0.00000 206 4.9939 0.00000 207 5.0713 0.00000 208 5.1442 0.00000 209 5.1901 0.00000 210 5.3657 0.00000 211 5.3790 0.00000 212 5.4486 0.00000 213 5.4738 0.00000 214 5.5215 0.00000 215 5.5913 0.00000 216 5.6013 0.00000 217 5.6666 0.00000 218 5.7770 0.00000 219 5.7835 0.00000 220 5.8235 0.00000 221 5.8984 0.00000 222 5.9239 0.00000 223 5.9870 0.00000 224 6.0073 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4879 2.00000 2 -28.4879 2.00000 3 -26.4572 2.00000 4 -26.4572 2.00000 5 -25.7172 2.00000 6 -25.7172 2.00000 7 -25.5888 2.00000 8 -25.5888 2.00000 9 -25.2775 2.00000 10 -25.2775 2.00000 11 -25.1334 2.00000 12 -25.1334 2.00000 13 -24.6200 2.00000 14 -24.6200 2.00000 15 -24.3324 2.00000 16 -24.3324 2.00000 17 -24.3312 2.00000 18 -24.3312 2.00000 19 -24.3106 2.00000 20 -24.3106 2.00000 21 -24.0648 2.00000 22 -24.0648 2.00000 23 -23.2596 2.00000 24 -23.2596 2.00000 25 -23.1430 2.00000 26 -23.1430 2.00000 27 -22.1408 2.00000 28 -22.1408 2.00000 29 -21.7293 2.00000 30 -21.7293 2.00000 31 -21.5091 2.00000 32 -21.5091 2.00000 33 -21.1601 2.00000 34 -21.1601 2.00000 35 -20.2458 2.00000 36 -20.2458 2.00000 37 -20.1720 2.00000 38 -20.1720 2.00000 39 -19.9836 2.00000 40 -19.9836 2.00000 41 -14.6671 2.00000 42 -14.6671 2.00000 43 -14.3120 2.00000 44 -14.3120 2.00000 45 -13.6153 2.00000 46 -13.6153 2.00000 47 -13.4513 2.00000 48 -13.4513 2.00000 49 -13.0338 2.00000 50 -13.0338 2.00000 51 -12.8926 2.00000 52 -12.8926 2.00000 53 -12.7532 2.00000 54 -12.7532 2.00000 55 -11.9007 2.00000 56 -11.9007 2.00000 57 -11.6195 2.00000 58 -11.6195 2.00000 59 -11.4722 2.00000 60 -11.4722 2.00000 61 -11.3187 2.00000 62 -11.3187 2.00000 63 -10.8801 2.00000 64 -10.8801 2.00000 65 -10.7722 2.00000 66 -10.7722 2.00000 67 -10.7001 2.00000 68 -10.7001 2.00000 69 -10.6557 2.00000 70 -10.6557 2.00000 71 -10.2832 2.00000 72 -10.2832 2.00000 73 -10.0726 2.00000 74 -10.0726 2.00000 75 -9.9458 2.00000 76 -9.9458 2.00000 77 -9.8519 2.00000 78 -9.8519 2.00000 79 -9.7633 2.00000 80 -9.7633 2.00000 81 -9.6538 2.00000 82 -9.6538 2.00000 83 -9.4815 2.00000 84 -9.4815 2.00000 85 -8.9256 2.00000 86 -8.9256 2.00000 87 -8.6891 2.00000 88 -8.6891 2.00000 89 -8.5276 2.00000 90 -8.5276 2.00000 91 -8.4327 2.00000 92 -8.4327 2.00000 93 -8.4059 2.00000 94 -8.4059 2.00000 95 -8.1433 2.00000 96 -8.1433 2.00000 97 -8.0477 2.00000 98 -8.0477 2.00000 99 -8.0245 2.00000 100 -8.0245 2.00000 101 -7.9388 2.00000 102 -7.9388 2.00000 103 -7.8494 2.00000 104 -7.8494 2.00000 105 -7.7655 2.00000 106 -7.7655 2.00000 107 -7.7125 2.00000 108 -7.7125 2.00000 109 -7.6347 2.00000 110 -7.6347 2.00000 111 -7.4753 2.00000 112 -7.4753 2.00000 113 -7.3962 2.00000 114 -7.3962 2.00000 115 -7.0176 2.00000 116 -7.0176 2.00000 117 -6.8110 2.00000 118 -6.8110 2.00000 119 -6.7616 2.00000 120 -6.7616 2.00000 121 -6.5884 2.00000 122 -6.5884 2.00000 123 -6.3676 2.00000 124 -6.3676 2.00000 125 -6.2506 2.00000 126 -6.2506 2.00000 127 -6.1620 2.00000 128 -6.1620 2.00000 129 -6.0691 2.00000 130 -6.0691 2.00000 131 -5.9861 2.00000 132 -5.9861 2.00000 133 -5.2927 2.00000 134 -5.2927 2.00000 135 -5.2289 2.00000 136 -5.2289 2.00000 137 -4.9685 2.00000 138 -4.9685 2.00000 139 -4.7257 2.00000 140 -4.7257 2.00000 141 -4.4204 2.00000 142 -4.4204 2.00000 143 -4.2543 2.00000 144 -4.2543 2.00000 145 -4.1806 2.00000 146 -4.1806 2.00000 147 -3.8506 2.00000 148 -3.8506 2.00000 149 -3.6739 2.00000 150 -3.6739 2.00000 151 -3.6282 2.00000 152 -3.6282 2.00000 153 -3.3993 2.00000 154 -3.3993 2.00000 155 -2.3385 2.00000 156 -2.3385 2.00000 157 -2.1027 2.00000 158 -2.1027 2.00000 159 -1.8368 1.99531 160 -1.8368 1.99531 161 -1.2595 0.00000 162 -1.2595 0.00000 163 0.3134 0.00000 164 0.3134 0.00000 165 1.1345 0.00000 166 1.1345 0.00000 167 1.3648 0.00000 168 1.3648 0.00000 169 1.7679 0.00000 170 1.7679 0.00000 171 2.0302 0.00000 172 2.0302 0.00000 173 2.4254 0.00000 174 2.4254 0.00000 175 2.6271 0.00000 176 2.6271 0.00000 177 2.8840 0.00000 178 2.8840 0.00000 179 3.0153 0.00000 180 3.0153 0.00000 181 3.0942 0.00000 182 3.0942 0.00000 183 3.2599 0.00000 184 3.2599 0.00000 185 3.2755 0.00000 186 3.2755 0.00000 187 3.5426 0.00000 188 3.5426 0.00000 189 3.7105 0.00000 190 3.7105 0.00000 191 3.9225 0.00000 192 3.9225 0.00000 193 4.2333 0.00000 194 4.2333 0.00000 195 4.3413 0.00000 196 4.3413 0.00000 197 4.4703 0.00000 198 4.4703 0.00000 199 4.5830 0.00000 200 4.5830 0.00000 201 4.7098 0.00000 202 4.7098 0.00000 203 4.8765 0.00000 204 4.8765 0.00000 205 4.9401 0.00000 206 4.9401 0.00000 207 5.0755 0.00000 208 5.0755 0.00000 209 5.1410 0.00000 210 5.1410 0.00000 211 5.3983 0.00000 212 5.3983 0.00000 213 5.4784 0.00000 214 5.4784 0.00000 215 5.5549 0.00000 216 5.5549 0.00000 217 5.6492 0.00000 218 5.6492 0.00000 219 5.7355 0.00000 220 5.7355 0.00000 221 5.8191 0.00000 222 5.8191 0.00000 223 5.9063 0.00000 224 5.9063 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4859 2.00000 2 -28.4852 2.00000 3 -26.4571 2.00000 4 -26.4566 2.00000 5 -25.7102 2.00000 6 -25.7045 2.00000 7 -25.6120 2.00000 8 -25.5960 2.00000 9 -25.2809 2.00000 10 -25.2527 2.00000 11 -25.1866 2.00000 12 -25.1117 2.00000 13 -24.6911 2.00000 14 -24.6811 2.00000 15 -24.3906 2.00000 16 -24.3839 2.00000 17 -24.3317 2.00000 18 -24.3307 2.00000 19 -24.1875 2.00000 20 -24.1769 2.00000 21 -24.0683 2.00000 22 -24.0359 2.00000 23 -23.2679 2.00000 24 -23.2530 2.00000 25 -23.1442 2.00000 26 -23.1416 2.00000 27 -22.1401 2.00000 28 -22.1363 2.00000 29 -21.7688 2.00000 30 -21.7566 2.00000 31 -21.4933 2.00000 32 -21.4648 2.00000 33 -21.1797 2.00000 34 -21.1284 2.00000 35 -20.2622 2.00000 36 -20.2279 2.00000 37 -20.1862 2.00000 38 -20.1855 2.00000 39 -20.0011 2.00000 40 -19.9513 2.00000 41 -14.7459 2.00000 42 -14.7193 2.00000 43 -14.3200 2.00000 44 -14.3043 2.00000 45 -13.7240 2.00000 46 -13.7125 2.00000 47 -13.4259 2.00000 48 -13.4083 2.00000 49 -13.1149 2.00000 50 -13.0900 2.00000 51 -12.9534 2.00000 52 -12.9408 2.00000 53 -12.7033 2.00000 54 -12.5583 2.00000 55 -11.8618 2.00000 56 -11.7531 2.00000 57 -11.6661 2.00000 58 -11.6364 2.00000 59 -11.4244 2.00000 60 -11.3439 2.00000 61 -11.2888 2.00000 62 -11.1178 2.00000 63 -10.9563 2.00000 64 -10.8710 2.00000 65 -10.7924 2.00000 66 -10.7284 2.00000 67 -10.7276 2.00000 68 -10.7055 2.00000 69 -10.6406 2.00000 70 -10.5423 2.00000 71 -10.2448 2.00000 72 -10.2082 2.00000 73 -10.1043 2.00000 74 -10.0964 2.00000 75 -10.0360 2.00000 76 -9.9522 2.00000 77 -9.9197 2.00000 78 -9.9017 2.00000 79 -9.7245 2.00000 80 -9.6954 2.00000 81 -9.6802 2.00000 82 -9.6130 2.00000 83 -9.4521 2.00000 84 -9.4355 2.00000 85 -8.9937 2.00000 86 -8.9636 2.00000 87 -8.7905 2.00000 88 -8.7182 2.00000 89 -8.5790 2.00000 90 -8.5426 2.00000 91 -8.4718 2.00000 92 -8.4395 2.00000 93 -8.3036 2.00000 94 -8.2846 2.00000 95 -8.1642 2.00000 96 -8.1340 2.00000 97 -8.1125 2.00000 98 -8.1035 2.00000 99 -8.0259 2.00000 100 -7.9978 2.00000 101 -7.9702 2.00000 102 -7.9588 2.00000 103 -7.8789 2.00000 104 -7.8312 2.00000 105 -7.8198 2.00000 106 -7.7733 2.00000 107 -7.7146 2.00000 108 -7.6464 2.00000 109 -7.6421 2.00000 110 -7.6120 2.00000 111 -7.4907 2.00000 112 -7.4733 2.00000 113 -7.3917 2.00000 114 -7.3639 2.00000 115 -7.0899 2.00000 116 -6.9546 2.00000 117 -6.9117 2.00000 118 -6.8043 2.00000 119 -6.7718 2.00000 120 -6.6593 2.00000 121 -6.5970 2.00000 122 -6.5621 2.00000 123 -6.3878 2.00000 124 -6.3538 2.00000 125 -6.3028 2.00000 126 -6.2176 2.00000 127 -6.2066 2.00000 128 -6.1682 2.00000 129 -6.1348 2.00000 130 -6.0954 2.00000 131 -6.0414 2.00000 132 -6.0376 2.00000 133 -5.3696 2.00000 134 -5.2938 2.00000 135 -5.2743 2.00000 136 -5.1610 2.00000 137 -4.9650 2.00000 138 -4.9150 2.00000 139 -4.7740 2.00000 140 -4.7622 2.00000 141 -4.4708 2.00000 142 -4.3635 2.00000 143 -4.3074 2.00000 144 -4.2488 2.00000 145 -4.1766 2.00000 146 -4.1450 2.00000 147 -3.8601 2.00000 148 -3.8460 2.00000 149 -3.7269 2.00000 150 -3.6460 2.00000 151 -3.6264 2.00000 152 -3.6131 2.00000 153 -3.4071 2.00000 154 -3.3666 2.00000 155 -2.3633 2.00000 156 -2.3153 2.00000 157 -2.1313 2.00000 158 -2.0628 2.00000 159 -1.8445 1.99768 160 -1.8292 1.99103 161 -1.0400 0.00000 162 -0.9138 0.00000 163 0.0654 0.00000 164 0.1075 0.00000 165 0.8009 0.00000 166 1.0083 0.00000 167 1.5147 0.00000 168 1.5457 0.00000 169 1.9098 0.00000 170 1.9349 0.00000 171 2.0224 0.00000 172 2.1371 0.00000 173 2.4734 0.00000 174 2.5077 0.00000 175 2.5940 0.00000 176 2.6835 0.00000 177 2.8034 0.00000 178 2.8160 0.00000 179 2.9555 0.00000 180 3.0552 0.00000 181 3.1408 0.00000 182 3.1432 0.00000 183 3.1824 0.00000 184 3.2411 0.00000 185 3.3013 0.00000 186 3.3468 0.00000 187 3.6164 0.00000 188 3.6414 0.00000 189 3.6613 0.00000 190 3.6625 0.00000 191 3.8111 0.00000 192 3.8247 0.00000 193 4.1038 0.00000 194 4.1238 0.00000 195 4.2998 0.00000 196 4.3036 0.00000 197 4.4058 0.00000 198 4.4373 0.00000 199 4.5845 0.00000 200 4.6571 0.00000 201 4.7344 0.00000 202 4.8166 0.00000 203 4.8389 0.00000 204 4.9293 0.00000 205 4.9352 0.00000 206 4.9791 0.00000 207 5.0393 0.00000 208 5.1654 0.00000 209 5.1916 0.00000 210 5.3279 0.00000 211 5.3986 0.00000 212 5.4191 0.00000 213 5.4615 0.00000 214 5.5259 0.00000 215 5.6075 0.00000 216 5.6263 0.00000 217 5.6940 0.00000 218 5.6945 0.00000 219 5.7422 0.00000 220 5.7581 0.00000 221 5.8495 0.00000 222 5.8641 0.00000 223 5.9601 0.00000 224 6.0100 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.683 30.960 -0.004 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.004 6.915 -0.000 -0.001 10.349 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.350 0.002 -0.001 -0.006 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.002 -0.009 10.349 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.026 -0.001 10.350 0.002 -0.002 14.570 0.003 -0.003 -0.011 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.000 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.000 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.010 0.020 -0.012 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.005 -0.010 -0.001 -0.001 -0.005 -0.008 -0.002 -0.001 -0.018 -0.044 0.001 0.010 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.015 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.011 -0.001 0.008 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.007 0.020 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.012 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.000 -0.001 0.001 0.004 0.014 -0.006 0.007 -0.014 0.001 -0.001 0.014 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.006 0.044 -0.009 0.023 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.007 0.012 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289146 Edisp (eV): -5.30419 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78772.23530 79062.50443-85625.23668 -360.16949 410.35343 250.24890 Hartree 83526.70707 83830.18795-77884.34127 -167.26805 200.57820 161.94824 E(xc) -1470.33945 -1470.13760 -1473.67338 -0.90465 1.07473 0.57211 Local ************************159142.61897 486.76233 -567.93674 -398.88571 n-local -843.26480 -835.95351 -855.47187 -3.13491 1.20104 0.80861 augment 206.32564 209.57058 220.08728 2.63634 -2.80746 -0.75033 Kinetic 6056.22817 6089.22038 6265.82004 42.61409 -41.68650 -14.43990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71938 -6.57724 -5.81144 0.05701 -0.02952 -0.01207 ------------------------------------------------------------------------------------- Total 3.02063 -0.54923 -3.26971 0.59269 0.74718 -0.51015 in kB 2.60741 -0.47410 -2.82242 0.51161 0.64497 -0.44036 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.318E+01 0.235E+01 0.146E+03 -.258E+01 -.185E+01 -.147E+03 -.570E+00 -.521E+00 0.149E+01 0.644E-03 0.308E-04 0.492E-03 0.318E+01 0.235E+01 0.146E+03 -.258E+01 -.185E+01 -.147E+03 -.570E+00 -.521E+00 0.149E+01 0.644E-03 0.308E-04 0.492E-03 0.446E+00 -.789E-01 -.276E+03 -.670E+00 -.435E+00 0.275E+03 0.210E+00 0.569E+00 0.111E+01 0.231E-03 -.176E-04 -.182E-02 0.446E+00 -.789E-01 -.276E+03 -.670E+00 -.435E+00 0.275E+03 0.210E+00 0.569E+00 0.111E+01 0.231E-03 -.176E-04 -.182E-02 -.103E+02 -.837E+01 -.290E+03 0.877E+01 0.984E+01 0.285E+03 0.164E+01 -.149E+01 0.573E+01 -.368E-03 0.755E-03 0.120E-02 0.678E+01 0.340E+01 0.992E+03 -.816E+01 -.617E+01 -.998E+03 0.141E+01 0.280E+01 0.618E+01 -.194E-02 -.819E-03 -.536E-03 -.103E+02 -.837E+01 -.290E+03 0.877E+01 0.984E+01 0.285E+03 0.164E+01 -.149E+01 0.573E+01 -.368E-03 0.755E-03 0.120E-02 0.678E+01 0.340E+01 0.992E+03 -.816E+01 -.617E+01 -.998E+03 0.141E+01 0.280E+01 0.618E+01 -.194E-02 -.819E-03 -.536E-03 -.186E+03 0.106E+03 -.176E+03 0.221E+03 -.127E+03 0.166E+03 -.350E+02 0.214E+02 0.106E+02 0.108E-02 -.135E-03 0.276E-02 0.214E+03 -.146E+03 0.113E+04 -.248E+03 0.173E+03 -.115E+04 0.336E+02 -.262E+02 0.179E+02 -.188E-02 -.517E-02 -.108E-02 -.186E+03 0.106E+03 -.176E+03 0.221E+03 -.127E+03 0.166E+03 -.350E+02 0.214E+02 0.106E+02 0.108E-02 -.135E-03 0.276E-02 0.214E+03 -.146E+03 0.113E+04 -.248E+03 0.173E+03 -.115E+04 0.336E+02 -.262E+02 0.179E+02 -.188E-02 -.517E-02 -.108E-02 -.277E+02 -.912E+02 -.850E+03 0.312E+02 0.102E+03 0.880E+03 -.359E+01 -.111E+02 -.309E+02 0.231E-02 -.249E-03 -.560E-03 -.139E+02 0.233E+03 0.125E+04 0.168E+02 -.275E+03 -.129E+04 -.292E+01 0.419E+02 0.333E+02 -.128E-02 0.723E-03 0.315E-02 -.277E+02 -.912E+02 -.850E+03 0.312E+02 0.102E+03 0.880E+03 -.359E+01 -.111E+02 -.309E+02 0.231E-02 -.249E-03 -.561E-03 -.139E+02 0.233E+03 0.125E+04 0.168E+02 -.275E+03 -.129E+04 -.292E+01 0.419E+02 0.333E+02 -.128E-02 0.723E-03 0.315E-02 0.117E+02 -.196E+03 0.475E+02 -.149E+02 0.235E+03 -.796E+02 0.322E+01 -.395E+02 0.320E+02 0.642E-04 0.281E-02 0.769E-02 0.610E+02 0.991E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.490E+01 0.132E+02 -.296E+02 -.233E-02 0.807E-03 -.229E-02 0.117E+02 -.196E+03 0.475E+02 -.149E+02 0.235E+03 -.796E+02 0.322E+01 -.395E+02 0.320E+02 0.643E-04 0.281E-02 0.769E-02 0.610E+02 0.991E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.490E+01 0.132E+02 -.296E+02 -.233E-02 0.807E-03 -.229E-02 0.173E+03 0.148E+03 -.254E+03 -.207E+03 -.175E+03 0.248E+03 0.339E+02 0.273E+02 0.633E+01 -.141E-02 -.337E-03 0.390E-02 -.233E+03 -.104E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.775E+01 -.341E-04 -.387E-03 -.160E-02 0.173E+03 0.148E+03 -.254E+03 -.207E+03 -.175E+03 0.248E+03 0.339E+02 0.273E+02 0.633E+01 -.141E-02 -.337E-03 0.390E-02 -.233E+03 -.104E+03 0.104E+04 0.267E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.775E+01 -.339E-04 -.387E-03 -.160E-02 -.940E+01 -.183E+02 0.206E+03 -.335E+01 0.155E+02 -.243E+03 0.128E+02 0.276E+01 0.367E+02 -.256E-02 -.269E-02 0.661E-02 0.153E+02 0.345E+02 0.591E+03 -.661E+01 -.459E+02 -.565E+03 -.871E+01 0.113E+02 -.266E+02 0.232E-02 -.547E-02 -.352E-02 -.940E+01 -.183E+02 0.206E+03 -.335E+01 0.155E+02 -.243E+03 0.128E+02 0.276E+01 0.367E+02 -.256E-02 -.269E-02 0.661E-02 0.153E+02 0.345E+02 0.591E+03 -.661E+01 -.459E+02 -.565E+03 -.871E+01 0.113E+02 -.266E+02 0.232E-02 -.547E-02 -.352E-02 -.393E+02 0.366E+02 0.850E+02 0.768E+02 -.431E+02 -.674E+02 -.374E+02 0.648E+01 -.176E+02 -.385E-02 0.972E-02 0.101E-02 0.474E+02 -.561E+02 0.748E+03 -.711E+02 0.638E+02 -.738E+03 0.238E+02 -.775E+01 -.101E+02 -.654E-03 -.114E-02 0.251E-02 -.393E+02 0.366E+02 0.850E+02 0.768E+02 -.431E+02 -.674E+02 -.374E+02 0.648E+01 -.176E+02 -.385E-02 0.972E-02 0.101E-02 0.474E+02 -.561E+02 0.748E+03 -.711E+02 0.638E+02 -.738E+03 0.238E+02 -.775E+01 -.101E+02 -.654E-03 -.114E-02 0.251E-02 0.560E+02 -.317E+02 0.170E+03 -.767E+02 0.420E+02 -.139E+03 0.206E+02 -.102E+02 -.308E+02 -.106E-02 -.558E-02 0.390E-02 -.587E+02 -.935E+01 0.517E+03 0.444E+02 -.436E+01 -.492E+03 0.142E+02 0.138E+02 -.256E+02 0.384E-02 -.104E-02 -.819E-03 0.560E+02 -.317E+02 0.170E+03 -.767E+02 0.420E+02 -.139E+03 0.206E+02 -.102E+02 -.308E+02 -.106E-02 -.558E-02 0.390E-02 -.587E+02 -.935E+01 0.517E+03 0.444E+02 -.436E+01 -.492E+03 0.142E+02 0.138E+02 -.256E+02 0.384E-02 -.104E-02 -.819E-03 0.588E+01 -.485E+01 -.745E+03 -.238E+02 0.558E+01 0.772E+03 0.181E+02 -.713E+00 -.272E+02 0.267E-02 -.554E-02 -.867E-03 0.240E+02 0.567E+01 -.108E+04 -.422E+02 0.123E+02 0.111E+04 0.182E+02 -.179E+02 -.281E+02 -.153E-02 -.766E-03 -.495E-02 0.588E+01 -.485E+01 -.745E+03 -.238E+02 0.558E+01 0.772E+03 0.181E+02 -.713E+00 -.272E+02 0.267E-02 -.554E-02 -.867E-03 0.240E+02 0.567E+01 -.108E+04 -.422E+02 0.123E+02 0.111E+04 0.182E+02 -.179E+02 -.281E+02 -.153E-02 -.766E-03 -.495E-02 0.212E+01 0.354E+00 -.792E+03 0.133E+02 0.180E+01 0.819E+03 -.155E+02 -.210E+01 -.268E+02 0.120E-02 0.291E-02 -.415E-02 -.316E+02 0.208E+02 -.108E+04 0.627E+02 -.111E+02 0.110E+04 -.311E+02 -.969E+01 -.236E+02 -.266E-02 0.568E-02 -.950E-02 0.212E+01 0.354E+00 -.792E+03 0.133E+02 0.180E+01 0.819E+03 -.155E+02 -.210E+01 -.268E+02 0.120E-02 0.291E-02 -.415E-02 -.316E+02 0.208E+02 -.108E+04 0.627E+02 -.111E+02 0.110E+04 -.311E+02 -.969E+01 -.236E+02 -.266E-02 0.568E-02 -.950E-02 -.300E+02 -.426E+02 -.110E+04 0.537E+02 0.531E+02 0.106E+04 -.237E+02 -.106E+02 0.337E+02 0.248E-02 -.336E-03 -.703E-02 0.562E+01 -.884E+01 -.407E+03 -.427E+01 0.216E+02 0.432E+03 -.132E+01 -.129E+02 -.250E+02 0.794E-02 0.343E-02 -.579E-03 -.300E+02 -.426E+02 -.110E+04 0.537E+02 0.531E+02 0.106E+04 -.237E+02 -.106E+02 0.337E+02 0.248E-02 -.336E-03 -.703E-02 0.562E+01 -.884E+01 -.407E+03 -.427E+01 0.216E+02 0.432E+03 -.132E+01 -.129E+02 -.250E+02 0.794E-02 0.343E-02 -.579E-03 0.122E+02 -.488E+02 -.279E+02 -.143E+02 0.549E+02 0.335E+02 0.205E+01 -.599E+01 -.545E+01 0.158E-03 -.124E-03 0.713E-03 0.159E+01 0.138E+02 0.176E+03 0.176E+00 -.168E+02 -.180E+03 -.175E+01 0.297E+01 0.479E+01 0.180E-03 -.234E-03 -.170E-03 0.122E+02 -.488E+02 -.279E+02 -.143E+02 0.549E+02 0.335E+02 0.205E+01 -.599E+01 -.545E+01 0.158E-03 -.124E-03 0.713E-03 0.159E+01 0.138E+02 0.176E+03 0.176E+00 -.168E+02 -.180E+03 -.175E+01 0.297E+01 0.479E+01 0.180E-03 -.234E-03 -.170E-03 -.489E+02 0.329E+02 -.241E+01 0.549E+02 -.376E+02 0.566E+01 -.605E+01 0.468E+01 -.320E+01 0.895E-04 -.299E-04 0.752E-03 0.401E+02 -.226E+02 0.131E+03 -.455E+02 0.277E+02 -.133E+03 0.531E+01 -.506E+01 0.197E+01 -.233E-03 0.185E-03 -.253E-03 -.489E+02 0.329E+02 -.241E+01 0.549E+02 -.376E+02 0.566E+01 -.605E+01 0.468E+01 -.320E+01 0.895E-04 -.299E-04 0.752E-03 0.401E+02 -.226E+02 0.131E+03 -.455E+02 0.277E+02 -.133E+03 0.531E+01 -.506E+01 0.197E+01 -.233E-03 0.185E-03 -.253E-03 0.538E+02 0.542E+02 0.461E+02 -.599E+02 -.598E+02 -.481E+02 0.603E+01 0.554E+01 0.193E+01 -.831E-03 -.263E-03 0.677E-03 -.361E+02 -.245E+02 0.114E+03 0.423E+02 0.283E+02 -.114E+03 -.620E+01 -.385E+01 -.446E+00 -.151E-03 0.123E-03 0.316E-04 0.538E+02 0.542E+02 0.461E+02 -.599E+02 -.598E+02 -.481E+02 0.603E+01 0.554E+01 0.193E+01 -.831E-03 -.264E-03 0.677E-03 -.361E+02 -.245E+02 0.114E+03 0.423E+02 0.283E+02 -.114E+03 -.620E+01 -.385E+01 -.446E+00 -.151E-03 0.123E-03 0.316E-04 0.292E+02 -.565E+02 0.270E+02 -.324E+02 0.636E+02 -.280E+02 0.322E+01 -.715E+01 0.110E+01 -.221E-03 0.408E-03 0.742E-03 -.942E+01 0.228E+02 0.191E+03 0.101E+02 -.283E+02 -.195E+03 -.656E+00 0.554E+01 0.461E+01 -.138E-03 0.165E-03 -.132E-03 0.292E+02 -.565E+02 0.270E+02 -.324E+02 0.636E+02 -.280E+02 0.322E+01 -.715E+01 0.110E+01 -.221E-03 0.408E-03 0.742E-03 -.942E+01 0.228E+02 0.191E+03 0.101E+02 -.283E+02 -.195E+03 -.656E+00 0.554E+01 0.461E+01 -.138E-03 0.165E-03 -.132E-03 -.677E+02 -.185E+02 0.725E+02 0.751E+02 0.196E+02 -.755E+02 -.734E+01 -.119E+01 0.296E+01 0.280E-04 -.406E-04 0.556E-03 -.130E+01 -.254E+01 0.160E+03 -.173E+01 0.303E+01 -.165E+03 0.310E+01 -.496E+00 0.449E+01 -.462E-04 0.280E-04 -.374E-03 -.677E+02 -.185E+02 0.725E+02 0.751E+02 0.196E+02 -.755E+02 -.734E+01 -.119E+01 0.296E+01 0.280E-04 -.406E-04 0.556E-03 -.130E+01 -.254E+01 0.160E+03 -.173E+01 0.303E+01 -.165E+03 0.310E+01 -.496E+00 0.449E+01 -.462E-04 0.280E-04 -.374E-03 0.306E+02 0.269E+02 0.827E+02 -.329E+02 -.309E+02 -.867E+02 0.227E+01 0.394E+01 0.394E+01 -.336E-04 -.163E-04 0.492E-03 -.602E+02 -.354E+02 0.112E+03 0.670E+02 0.395E+02 -.114E+03 -.679E+01 -.407E+01 0.149E+01 0.179E-03 -.156E-03 0.113E-03 0.306E+02 0.269E+02 0.827E+02 -.329E+02 -.309E+02 -.867E+02 0.227E+01 0.394E+01 0.394E+01 -.336E-04 -.163E-04 0.492E-03 -.602E+02 -.354E+02 0.112E+03 0.670E+02 0.395E+02 -.114E+03 -.679E+01 -.407E+01 0.149E+01 0.179E-03 -.156E-03 0.113E-03 0.338E+01 -.199E+02 -.414E+02 -.461E+01 0.241E+02 0.358E+02 0.121E+01 -.421E+01 0.553E+01 0.132E-04 -.118E-04 -.357E-03 0.166E+02 0.645E+02 -.151E+03 -.171E+02 -.719E+02 0.149E+03 0.551E+00 0.735E+01 0.220E+01 -.120E-03 0.219E-03 -.104E-02 0.338E+01 -.199E+02 -.414E+02 -.461E+01 0.241E+02 0.358E+02 0.121E+01 -.421E+01 0.553E+01 0.132E-04 -.118E-04 -.357E-03 0.166E+02 0.645E+02 -.151E+03 -.171E+02 -.719E+02 0.149E+03 0.551E+00 0.735E+01 0.220E+01 -.120E-03 0.219E-03 -.104E-02 -.501E+02 0.125E+02 -.102E+03 0.562E+02 -.162E+02 0.101E+03 -.622E+01 0.378E+01 0.139E+01 -.156E-03 0.132E-05 -.432E-03 -.484E+02 -.173E+02 -.144E+03 0.544E+02 0.195E+02 0.140E+03 -.597E+01 -.223E+01 0.345E+01 -.437E-03 0.111E-04 -.108E-02 -.501E+02 0.125E+02 -.102E+03 0.562E+02 -.162E+02 0.101E+03 -.622E+01 0.378E+01 0.139E+01 -.156E-03 0.134E-05 -.432E-03 -.484E+02 -.173E+02 -.144E+03 0.544E+02 0.195E+02 0.140E+03 -.597E+01 -.223E+01 0.345E+01 -.437E-03 0.111E-04 -.108E-02 0.436E+02 0.165E+02 -.107E+03 -.493E+02 -.205E+02 0.105E+03 0.569E+01 0.394E+01 0.157E+01 0.183E-04 0.104E-03 -.553E-03 0.666E+02 -.302E+02 -.171E+03 -.740E+02 0.336E+02 0.170E+03 0.732E+01 -.348E+01 0.118E+01 0.200E-03 0.143E-03 -.120E-02 0.436E+02 0.165E+02 -.107E+03 -.493E+02 -.205E+02 0.105E+03 0.569E+01 0.394E+01 0.157E+01 0.183E-04 0.104E-03 -.553E-03 0.666E+02 -.302E+02 -.171E+03 -.740E+02 0.336E+02 0.170E+03 0.732E+01 -.348E+01 0.118E+01 0.200E-03 0.143E-03 -.120E-02 -.362E+01 -.155E+02 -.502E+02 0.467E+01 0.195E+02 0.450E+02 -.108E+01 -.395E+01 0.520E+01 -.108E-03 0.833E-04 -.728E-04 -.292E+01 0.589E+02 -.139E+03 0.206E+01 -.657E+02 0.136E+03 0.847E+00 0.677E+01 0.329E+01 -.360E-04 -.317E-03 -.144E-02 -.362E+01 -.155E+02 -.502E+02 0.467E+01 0.195E+02 0.450E+02 -.108E+01 -.395E+01 0.520E+01 -.108E-03 0.833E-04 -.728E-04 -.292E+01 0.589E+02 -.139E+03 0.206E+01 -.657E+02 0.136E+03 0.847E+00 0.677E+01 0.329E+01 -.360E-04 -.317E-03 -.144E-02 0.678E+02 -.439E+02 -.214E+03 -.746E+02 0.482E+02 0.216E+03 0.683E+01 -.426E+01 -.259E+01 0.722E-05 -.136E-03 -.103E-02 0.376E+02 0.765E+01 -.632E+01 -.441E+02 -.897E+01 0.230E+01 0.660E+01 0.131E+01 0.400E+01 0.202E-04 -.140E-03 0.208E-03 0.678E+02 -.439E+02 -.214E+03 -.746E+02 0.482E+02 0.216E+03 0.683E+01 -.426E+01 -.259E+01 0.723E-05 -.136E-03 -.103E-02 0.376E+02 0.765E+01 -.632E+01 -.441E+02 -.897E+01 0.230E+01 0.660E+01 0.131E+01 0.400E+01 0.203E-04 -.140E-03 0.208E-03 -.227E+02 0.525E+02 -.243E+03 0.249E+02 -.582E+02 0.249E+03 -.223E+01 0.575E+01 -.573E+01 0.262E-03 -.137E-03 -.103E-02 -.321E+02 0.208E+02 -.639E+01 0.383E+02 -.233E+02 0.248E+01 -.624E+01 0.254E+01 0.391E+01 0.122E-03 0.378E-04 0.503E-03 -.227E+02 0.525E+02 -.243E+03 0.249E+02 -.582E+02 0.249E+03 -.223E+01 0.575E+01 -.573E+01 0.262E-03 -.137E-03 -.103E-02 -.321E+02 0.208E+02 -.639E+01 0.383E+02 -.233E+02 0.248E+01 -.624E+01 0.254E+01 0.391E+01 0.122E-03 0.378E-04 0.503E-03 ----------------------------------------------------------------------------------------------- 0.138E+02 0.415E+02 0.135E+03 -.419E-12 0.433E-12 -.296E-11 -.138E+02 -.415E+02 -.135E+03 0.399E-02 -.581E-02 -.209E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22912 -0.10179 15.12177 0.028783 -0.007341 -0.021104 3.37612 4.84851 15.12177 0.028783 -0.007341 -0.021104 6.98360 9.11523 21.20538 -0.021016 0.044737 0.001675 3.37837 4.16493 21.20538 -0.021016 0.044737 0.001675 3.22456 8.18637 18.97615 0.101981 -0.015998 -0.008029 3.80970 1.53626 12.62587 0.034042 0.017721 -0.032057 6.82980 3.23607 18.97615 0.101981 -0.015998 -0.008029 0.20447 6.48655 12.62587 0.034042 0.017721 -0.032057 0.86711 2.44825 18.74369 -0.027423 0.006867 0.028277 6.32001 7.42903 12.32131 -0.032961 -0.000644 0.017374 4.47235 7.39854 18.74369 -0.027423 0.006867 0.028277 2.71478 2.47874 12.32131 -0.032961 -0.000644 0.017374 3.33099 8.77109 20.42504 -0.021798 0.025473 0.015554 3.88993 0.38589 11.76041 -0.021417 -0.000192 0.013746 6.93623 3.82080 20.42504 -0.021798 0.025473 0.015554 0.28470 5.33618 11.76041 -0.021417 -0.000192 0.013746 3.07433 9.29680 18.06388 0.001110 0.010974 0.024585 3.58198 1.00911 14.09626 -0.054373 -0.022494 -0.036119 6.67956 4.34651 18.06388 0.001110 0.010974 0.024585 -0.02325 5.95940 14.09626 -0.054373 -0.022494 -0.036119 2.07053 7.25759 18.97407 -0.032099 -0.045780 0.016472 5.11483 2.30210 12.69407 0.061145 0.011983 0.033488 5.67576 2.30729 18.97407 -0.032099 -0.045780 0.016472 1.50959 7.25240 12.69407 0.061145 0.011983 0.033488 1.15586 0.66006 16.49646 0.011195 -0.022541 -0.021933 5.40127 8.82980 14.23165 0.009958 -0.063189 -0.041039 4.76110 5.61036 16.49646 0.011195 -0.022541 -0.021933 1.79604 3.87951 14.23165 0.009958 -0.063189 -0.041039 1.88490 5.18109 16.67391 0.050575 0.067619 0.038392 4.86169 4.64086 13.83329 -0.023925 -0.000666 0.021086 5.49014 0.23080 16.67391 0.050575 0.067619 0.038392 1.25646 9.59115 13.83329 -0.023925 -0.000666 0.021086 0.52643 7.73974 15.87587 -0.024716 0.073240 0.087764 6.66665 1.91780 14.65931 -0.068483 0.051528 -0.136148 4.13166 2.78945 15.87587 -0.024716 0.073240 0.087764 3.06141 6.86809 14.65931 -0.068483 0.051528 -0.136148 1.26467 0.61205 20.60966 0.092619 -0.002564 0.046297 1.31616 7.89596 21.96154 0.004113 0.001110 -0.044173 4.86990 5.56234 20.60966 0.092619 -0.002564 0.046297 4.92139 2.94567 21.96154 0.004113 0.001110 -0.044173 1.78010 5.44721 20.78696 0.007394 0.045117 -0.009009 1.93244 2.85578 22.08683 0.001765 0.042830 -0.039541 5.38534 0.49692 20.78696 0.007394 0.045117 -0.009009 5.53768 7.80608 22.08683 0.001765 0.042830 -0.039541 3.47291 5.09036 23.12956 0.030338 -0.021985 0.030657 3.28603 3.28848 19.42471 0.029719 -0.038788 -0.065795 7.07814 0.14006 23.12956 0.030338 -0.021985 0.030657 6.89127 8.23878 19.42471 0.029719 -0.038788 -0.065795 0.92973 1.34537 17.14921 0.005934 0.023080 0.036144 5.71510 8.30851 13.38943 0.018582 -0.014545 0.027280 4.53496 6.29567 17.14921 0.005934 0.023080 0.036144 2.10986 3.35822 13.38943 0.018582 -0.014545 0.027280 1.86434 0.11951 16.89517 -0.008197 0.008845 0.024783 4.71159 9.49552 13.96265 -0.028612 0.020388 0.005330 5.46958 5.06981 16.89517 -0.008197 0.008845 0.024783 1.10635 4.54523 13.96265 -0.028612 0.020388 0.005330 1.17557 4.55439 16.44650 -0.043286 -0.039553 -0.044673 5.71669 5.15610 13.88733 0.001018 -0.033395 -0.017876 4.78081 9.50469 16.44650 -0.043286 -0.039553 -0.044673 2.11146 0.20580 13.88733 0.001018 -0.033395 -0.017876 1.46511 6.06420 16.52764 0.016373 -0.010729 0.026800 4.96810 3.86589 13.20471 0.023095 0.039248 0.021662 5.07035 1.11391 16.52764 0.016373 -0.010729 0.026800 1.36286 8.81618 13.20471 0.023095 0.039248 0.021662 1.42981 7.88217 15.50783 0.038387 -0.007057 -0.026502 6.07153 2.02608 13.79981 0.057177 -0.017887 0.092535 5.03504 2.93187 15.50783 0.038387 -0.007057 -0.026502 2.46630 6.97637 13.79981 0.057177 -0.017887 0.092535 0.16541 7.06072 15.17907 -0.013917 -0.064721 -0.063645 0.28271 2.41539 14.46741 -0.003019 -0.025557 -0.000641 3.77064 2.11042 15.17907 -0.013917 -0.064721 -0.063645 3.88795 7.36569 14.46741 -0.003019 -0.025557 -0.000641 1.09950 1.21162 19.81412 -0.028248 -0.011067 -0.026827 1.25224 6.95055 21.66506 0.010521 0.005058 0.021997 4.70473 6.16192 19.81412 -0.028248 -0.011067 -0.026827 4.85748 2.00025 21.66506 0.010521 0.005058 0.021997 2.10123 0.10235 20.41040 -0.070848 0.014032 0.005717 2.14014 8.19454 21.47145 -0.017632 0.005000 0.034741 5.70647 5.05264 20.41040 -0.070848 0.014032 0.005717 5.74538 3.24425 21.47145 -0.017632 0.005000 0.034741 0.97595 4.88864 20.55470 -0.008016 0.004545 -0.019759 1.05571 3.26575 21.93850 -0.020431 -0.049483 -0.078450 4.58118 -0.06166 20.55470 -0.008016 0.004545 -0.019759 4.66095 8.21604 21.93850 -0.020431 -0.049483 -0.078450 1.93865 6.05910 19.98584 -0.002543 -0.031151 0.004232 1.80877 1.97254 21.64191 0.001585 -0.055036 -0.009087 5.54389 1.10881 19.98584 -0.002543 -0.031151 0.004232 5.41400 6.92283 21.64191 0.001585 -0.055036 -0.009087 2.68396 5.55980 23.44786 -0.008913 0.033314 0.025772 2.45621 3.11609 18.91541 0.044720 0.000965 0.006845 6.28919 0.60951 23.44786 -0.008913 0.033314 0.025772 6.06144 8.06638 18.91541 0.044720 0.000965 0.006845 0.10034 -0.51825 23.80834 -0.019446 0.022272 -0.005580 0.46959 7.91134 18.92252 -0.080812 0.026418 0.038783 3.70557 4.43205 23.80834 -0.019446 0.022272 -0.005580 4.07483 2.96104 18.92252 -0.080812 0.026418 0.038783 ----------------------------------------------------------------------------------- total drift: -0.000267 0.002101 0.004423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6751726300 eV energy without entropy= -504.6729387923 energy(sigma->0) = -504.67405571 d Force = 0.3336661E-02[ 0.304E-02, 0.363E-02] d Energy = 0.3348021E-02-0.114E-04 d Force = 0.3942712E+01[ 0.397E+01, 0.392E+01] d Ewald = 0.3942724E+01-0.123E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003348 1 .order -0.003337 -0.003631 -0.003042 (g-gl).g = 0.265E-01 g.g = 0.238E-01 gl.gl = 0.186E-01 g(Force) = 0.238E-01 g(Stress)= 0.000E+00 ortho =-0.305E-03 gamma = 1.42602 trial = 0.15519 opt step = 0.62076 (harmonic = 0.95617) maximal distance =0.01322510 next E = -504.683012 (d E = -0.01119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1874656E-01 (-0.1331816E+01) number of electron 320.0000012 magnetization augmentation part 24.2889912 magnetization free energy = -0.499352229206E+03 energy without entropy= -0.499350863819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2397985E-01 (-0.2543918E-01) number of electron 320.0000012 magnetization augmentation part 24.2894452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.499376209051E+03 energy without entropy= -0.499374829368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1194140E-02 (-0.3538297E-03) number of electron 320.0000012 magnetization augmentation part 24.2894646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 1.0150 1.9353 free energy = -0.499375014911E+03 energy without entropy= -0.499373696438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2182882E-03 (-0.2966768E-03) number of electron 320.0000012 magnetization augmentation part 24.2897320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 2.1917 1.0230 1.0230 free energy = -0.499374796623E+03 energy without entropy= -0.499373513953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2945858E-04 (-0.5089905E-04) number of electron 320.0000012 magnetization augmentation part 24.2894104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.4341 1.0990 1.0990 0.7829 free energy = -0.499374826082E+03 energy without entropy= -0.499373496872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1248558E-04 (-0.6948512E-05) number of electron 320.0000012 magnetization augmentation part 24.2894821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 2.4137 1.0462 1.0462 1.1675 1.1675 free energy = -0.499374838567E+03 energy without entropy= -0.499373521067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2024724E-05 (-0.9233859E-06) number of electron 320.0000012 magnetization augmentation part 24.2894821 magnetization free energy = -0.499374840592E+03 energy without entropy= -0.499373513975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5555 2 -41.5555 3 -44.6686 4 -44.6686 5-100.0664 6 -95.9300 7-100.0664 8 -95.9300 9 -79.8389 10 -75.5914 11 -79.8389 12 -75.5914 13 -80.1343 14 -75.1885 15 -80.1343 16 -75.1885 17 -79.4090 18 -76.0760 19 -79.4090 20 -76.0760 21 -79.7336 22 -75.8652 23 -79.7336 24 -75.8652 25 -78.4959 26 -77.0104 27 -78.4959 28 -77.0104 29 -78.4083 30 -76.5657 31 -78.4083 32 -76.5657 33 -77.5113 34 -77.2119 35 -77.5113 36 -77.2119 37 -80.7862 38 -80.7684 39 -80.7862 40 -80.7684 41 -80.6831 42 -80.8479 43 -80.6831 44 -80.8479 45 -81.7489 46 -79.9475 47 -81.7489 48 -79.9475 49 -42.4306 50 -39.3746 51 -42.4306 52 -39.3746 53 -42.3033 54 -40.3492 55 -42.3033 56 -40.3492 57 -42.3065 58 -39.8096 59 -42.3065 60 -39.8096 61 -41.8476 62 -39.6366 63 -41.8476 64 -39.6366 65 -41.3158 66 -39.5270 67 -41.3158 68 -39.5270 69 -40.0309 70 -40.9379 71 -40.0309 72 -40.9379 73 -43.7171 74 -44.2587 75 -43.7171 76 -44.2587 77 -44.0997 78 -44.0322 79 -44.0997 80 -44.0322 81 -43.8751 82 -44.6874 83 -43.8751 84 -44.6874 85 -43.4888 86 -44.1233 87 -43.4888 88 -44.1233 89 -45.6198 90 -43.2751 91 -45.6198 92 -43.2751 93 -45.5596 94 -43.2550 95 -45.5596 96 -43.2550 E-fermi : -1.7316 XC(G=0): -4.2712 alpha+bet : -3.1374 Fermi energy: -1.7316113662 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5103 2.00000 2 -28.4925 2.00000 3 -26.4629 2.00000 4 -26.4537 2.00000 5 -25.7682 2.00000 6 -25.6847 2.00000 7 -25.5726 2.00000 8 -25.5119 2.00000 9 -25.4599 2.00000 10 -25.2643 2.00000 11 -25.1088 2.00000 12 -25.0994 2.00000 13 -24.6341 2.00000 14 -24.6301 2.00000 15 -24.3537 2.00000 16 -24.3479 2.00000 17 -24.3416 2.00000 18 -24.3259 2.00000 19 -24.3195 2.00000 20 -24.3125 2.00000 21 -24.1444 2.00000 22 -24.0283 2.00000 23 -23.2778 2.00000 24 -23.2523 2.00000 25 -23.1236 2.00000 26 -23.1203 2.00000 27 -22.1434 2.00000 28 -22.1414 2.00000 29 -21.7250 2.00000 30 -21.7156 2.00000 31 -21.5403 2.00000 32 -21.4572 2.00000 33 -21.2152 2.00000 34 -21.1101 2.00000 35 -20.2810 2.00000 36 -20.2179 2.00000 37 -20.2002 2.00000 38 -20.1682 2.00000 39 -20.0079 2.00000 40 -19.9404 2.00000 41 -14.8330 2.00000 42 -14.4224 2.00000 43 -14.3157 2.00000 44 -14.2982 2.00000 45 -13.8692 2.00000 46 -13.7449 2.00000 47 -13.4507 2.00000 48 -13.2530 2.00000 49 -13.0525 2.00000 50 -12.9886 2.00000 51 -12.9392 2.00000 52 -12.8408 2.00000 53 -12.7372 2.00000 54 -12.6317 2.00000 55 -12.0949 2.00000 56 -11.8786 2.00000 57 -11.7207 2.00000 58 -11.6126 2.00000 59 -11.5701 2.00000 60 -11.3944 2.00000 61 -11.3415 2.00000 62 -11.1959 2.00000 63 -10.9843 2.00000 64 -10.8481 2.00000 65 -10.8112 2.00000 66 -10.7672 2.00000 67 -10.6969 2.00000 68 -10.6108 2.00000 69 -10.5716 2.00000 70 -10.5199 2.00000 71 -10.4364 2.00000 72 -10.2304 2.00000 73 -10.1662 2.00000 74 -10.0633 2.00000 75 -10.0586 2.00000 76 -9.9647 2.00000 77 -9.9060 2.00000 78 -9.7866 2.00000 79 -9.7681 2.00000 80 -9.7201 2.00000 81 -9.6584 2.00000 82 -9.6522 2.00000 83 -9.5291 2.00000 84 -9.3990 2.00000 85 -9.1061 2.00000 86 -8.8761 2.00000 87 -8.6980 2.00000 88 -8.6556 2.00000 89 -8.5544 2.00000 90 -8.4735 2.00000 91 -8.4582 2.00000 92 -8.4230 2.00000 93 -8.4197 2.00000 94 -8.3534 2.00000 95 -8.1821 2.00000 96 -8.1392 2.00000 97 -8.0938 2.00000 98 -8.0198 2.00000 99 -7.9874 2.00000 100 -7.9770 2.00000 101 -7.9647 2.00000 102 -7.9269 2.00000 103 -7.8631 2.00000 104 -7.8400 2.00000 105 -7.8245 2.00000 106 -7.8044 2.00000 107 -7.7231 2.00000 108 -7.7214 2.00000 109 -7.7077 2.00000 110 -7.6636 2.00000 111 -7.6134 2.00000 112 -7.4707 2.00000 113 -7.4121 2.00000 114 -7.2491 2.00000 115 -7.0441 2.00000 116 -6.8730 2.00000 117 -6.8281 2.00000 118 -6.7544 2.00000 119 -6.7093 2.00000 120 -6.6837 2.00000 121 -6.6584 2.00000 122 -6.6341 2.00000 123 -6.4176 2.00000 124 -6.4091 2.00000 125 -6.2759 2.00000 126 -6.2534 2.00000 127 -6.1949 2.00000 128 -6.1780 2.00000 129 -6.1539 2.00000 130 -6.0189 2.00000 131 -5.9790 2.00000 132 -5.9521 2.00000 133 -5.3550 2.00000 134 -5.2836 2.00000 135 -5.2754 2.00000 136 -5.1724 2.00000 137 -4.9821 2.00000 138 -4.9312 2.00000 139 -4.7778 2.00000 140 -4.6728 2.00000 141 -4.4425 2.00000 142 -4.4129 2.00000 143 -4.3361 2.00000 144 -4.2100 2.00000 145 -4.1909 2.00000 146 -4.0703 2.00000 147 -3.8460 2.00000 148 -3.8249 2.00000 149 -3.7174 2.00000 150 -3.7054 2.00000 151 -3.6083 2.00000 152 -3.5813 2.00000 153 -3.4709 2.00000 154 -3.3533 2.00000 155 -2.3761 2.00000 156 -2.3195 2.00000 157 -2.1418 2.00000 158 -2.0429 2.00000 159 -1.8486 1.99907 160 -1.8190 1.98655 161 -1.6593 0.04082 162 -0.4627 0.00000 163 -0.0650 0.00000 164 0.2300 0.00000 165 0.7986 0.00000 166 1.1244 0.00000 167 1.4072 0.00000 168 1.7482 0.00000 169 1.8609 0.00000 170 1.9201 0.00000 171 1.9595 0.00000 172 2.1445 0.00000 173 2.4108 0.00000 174 2.4948 0.00000 175 2.6933 0.00000 176 2.7038 0.00000 177 2.8118 0.00000 178 2.8849 0.00000 179 2.9353 0.00000 180 2.9629 0.00000 181 2.9653 0.00000 182 3.0608 0.00000 183 3.1180 0.00000 184 3.2186 0.00000 185 3.2439 0.00000 186 3.4755 0.00000 187 3.4925 0.00000 188 3.6911 0.00000 189 3.7220 0.00000 190 3.7552 0.00000 191 3.8426 0.00000 192 3.9228 0.00000 193 4.0251 0.00000 194 4.1258 0.00000 195 4.1897 0.00000 196 4.1988 0.00000 197 4.3063 0.00000 198 4.3807 0.00000 199 4.4544 0.00000 200 4.4847 0.00000 201 4.6606 0.00000 202 4.7996 0.00000 203 4.8746 0.00000 204 4.9701 0.00000 205 5.0934 0.00000 206 5.1862 0.00000 207 5.2248 0.00000 208 5.2368 0.00000 209 5.2797 0.00000 210 5.3163 0.00000 211 5.3887 0.00000 212 5.4105 0.00000 213 5.5113 0.00000 214 5.5670 0.00000 215 5.6327 0.00000 216 5.6474 0.00000 217 5.7106 0.00000 218 5.7685 0.00000 219 5.8052 0.00000 220 5.8692 0.00000 221 5.9197 0.00000 222 5.9283 0.00000 223 5.9658 0.00000 224 6.0495 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5036 2.00000 2 -28.4947 2.00000 3 -26.4603 2.00000 4 -26.4557 2.00000 5 -25.7505 2.00000 6 -25.7091 2.00000 7 -25.5609 2.00000 8 -25.5297 2.00000 9 -25.4121 2.00000 10 -25.3128 2.00000 11 -25.1184 2.00000 12 -25.1128 2.00000 13 -24.6912 2.00000 14 -24.6791 2.00000 15 -24.4155 2.00000 16 -24.4032 2.00000 17 -24.3415 2.00000 18 -24.3306 2.00000 19 -24.2072 2.00000 20 -24.1703 2.00000 21 -24.1134 2.00000 22 -24.0295 2.00000 23 -23.2727 2.00000 24 -23.2598 2.00000 25 -23.1227 2.00000 26 -23.1211 2.00000 27 -22.1403 2.00000 28 -22.1394 2.00000 29 -21.7531 2.00000 30 -21.7514 2.00000 31 -21.4943 2.00000 32 -21.4524 2.00000 33 -21.1809 2.00000 34 -21.1315 2.00000 35 -20.2639 2.00000 36 -20.2272 2.00000 37 -20.2016 2.00000 38 -20.1909 2.00000 39 -19.9857 2.00000 40 -19.9519 2.00000 41 -14.8158 2.00000 42 -14.6370 2.00000 43 -14.3136 2.00000 44 -14.3034 2.00000 45 -13.8784 2.00000 46 -13.7965 2.00000 47 -13.3452 2.00000 48 -13.3268 2.00000 49 -13.1198 2.00000 50 -13.0524 2.00000 51 -12.9488 2.00000 52 -12.9060 2.00000 53 -12.6925 2.00000 54 -12.5471 2.00000 55 -12.0025 2.00000 56 -11.9374 2.00000 57 -11.5904 2.00000 58 -11.5230 2.00000 59 -11.4544 2.00000 60 -11.3199 2.00000 61 -11.2661 2.00000 62 -11.1914 2.00000 63 -10.9450 2.00000 64 -10.8629 2.00000 65 -10.7542 2.00000 66 -10.7265 2.00000 67 -10.7021 2.00000 68 -10.6894 2.00000 69 -10.6099 2.00000 70 -10.5728 2.00000 71 -10.3241 2.00000 72 -10.2126 2.00000 73 -10.1565 2.00000 74 -10.0661 2.00000 75 -10.0512 2.00000 76 -9.9981 2.00000 77 -9.9195 2.00000 78 -9.8980 2.00000 79 -9.7235 2.00000 80 -9.7121 2.00000 81 -9.6782 2.00000 82 -9.6283 2.00000 83 -9.4680 2.00000 84 -9.3635 2.00000 85 -9.0572 2.00000 86 -8.8666 2.00000 87 -8.7763 2.00000 88 -8.7262 2.00000 89 -8.5600 2.00000 90 -8.4974 2.00000 91 -8.4628 2.00000 92 -8.4618 2.00000 93 -8.3297 2.00000 94 -8.2988 2.00000 95 -8.1789 2.00000 96 -8.1256 2.00000 97 -8.0897 2.00000 98 -8.0826 2.00000 99 -8.0519 2.00000 100 -8.0293 2.00000 101 -8.0177 2.00000 102 -7.9879 2.00000 103 -7.9345 2.00000 104 -7.8779 2.00000 105 -7.8036 2.00000 106 -7.7686 2.00000 107 -7.7150 2.00000 108 -7.6622 2.00000 109 -7.6366 2.00000 110 -7.6230 2.00000 111 -7.6171 2.00000 112 -7.4501 2.00000 113 -7.4233 2.00000 114 -7.4038 2.00000 115 -6.9847 2.00000 116 -6.9487 2.00000 117 -6.8190 2.00000 118 -6.7852 2.00000 119 -6.7216 2.00000 120 -6.7147 2.00000 121 -6.6163 2.00000 122 -6.5693 2.00000 123 -6.3734 2.00000 124 -6.3329 2.00000 125 -6.2971 2.00000 126 -6.2785 2.00000 127 -6.2167 2.00000 128 -6.1747 2.00000 129 -6.1506 2.00000 130 -6.1139 2.00000 131 -6.0721 2.00000 132 -6.0263 2.00000 133 -5.3477 2.00000 134 -5.3134 2.00000 135 -5.2700 2.00000 136 -5.1866 2.00000 137 -4.9624 2.00000 138 -4.9298 2.00000 139 -4.7658 2.00000 140 -4.7172 2.00000 141 -4.4277 2.00000 142 -4.4276 2.00000 143 -4.2820 2.00000 144 -4.2322 2.00000 145 -4.1912 2.00000 146 -4.1451 2.00000 147 -3.8584 2.00000 148 -3.8507 2.00000 149 -3.6902 2.00000 150 -3.6802 2.00000 151 -3.6105 2.00000 152 -3.6065 2.00000 153 -3.4303 2.00000 154 -3.3722 2.00000 155 -2.3495 2.00000 156 -2.3228 2.00000 157 -2.1135 2.00000 158 -2.0647 2.00000 159 -1.8482 1.99903 160 -1.8339 1.99619 161 -1.3045 0.00000 162 -0.5703 0.00000 163 0.2289 0.00000 164 0.2423 0.00000 165 0.5917 0.00000 166 1.0201 0.00000 167 1.3878 0.00000 168 1.5190 0.00000 169 1.7168 0.00000 170 1.8076 0.00000 171 2.1145 0.00000 172 2.2584 0.00000 173 2.4182 0.00000 174 2.4435 0.00000 175 2.5690 0.00000 176 2.6792 0.00000 177 2.7174 0.00000 178 2.8966 0.00000 179 3.0158 0.00000 180 3.0709 0.00000 181 3.1195 0.00000 182 3.1323 0.00000 183 3.2779 0.00000 184 3.3129 0.00000 185 3.3336 0.00000 186 3.4170 0.00000 187 3.4730 0.00000 188 3.6692 0.00000 189 3.7307 0.00000 190 3.7653 0.00000 191 3.8655 0.00000 192 4.0361 0.00000 193 4.0698 0.00000 194 4.1533 0.00000 195 4.1545 0.00000 196 4.3728 0.00000 197 4.4407 0.00000 198 4.5183 0.00000 199 4.5336 0.00000 200 4.6270 0.00000 201 4.7386 0.00000 202 4.7581 0.00000 203 4.8337 0.00000 204 4.9081 0.00000 205 4.9101 0.00000 206 4.9967 0.00000 207 5.0762 0.00000 208 5.1417 0.00000 209 5.2014 0.00000 210 5.3651 0.00000 211 5.3797 0.00000 212 5.4529 0.00000 213 5.4716 0.00000 214 5.5224 0.00000 215 5.5938 0.00000 216 5.6011 0.00000 217 5.6699 0.00000 218 5.7757 0.00000 219 5.7806 0.00000 220 5.8170 0.00000 221 5.8874 0.00000 222 5.9199 0.00000 223 5.9854 0.00000 224 6.0110 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5015 2.00000 2 -28.5015 2.00000 3 -26.4583 2.00000 4 -26.4583 2.00000 5 -25.7209 2.00000 6 -25.7209 2.00000 7 -25.5916 2.00000 8 -25.5916 2.00000 9 -25.2877 2.00000 10 -25.2877 2.00000 11 -25.1390 2.00000 12 -25.1390 2.00000 13 -24.6314 2.00000 14 -24.6314 2.00000 15 -24.3457 2.00000 16 -24.3457 2.00000 17 -24.3369 2.00000 18 -24.3369 2.00000 19 -24.3201 2.00000 20 -24.3201 2.00000 21 -24.0803 2.00000 22 -24.0803 2.00000 23 -23.2656 2.00000 24 -23.2656 2.00000 25 -23.1220 2.00000 26 -23.1220 2.00000 27 -22.1424 2.00000 28 -22.1424 2.00000 29 -21.7219 2.00000 30 -21.7219 2.00000 31 -21.4965 2.00000 32 -21.4965 2.00000 33 -21.1666 2.00000 34 -21.1666 2.00000 35 -20.2457 2.00000 36 -20.2457 2.00000 37 -20.1831 2.00000 38 -20.1831 2.00000 39 -19.9755 2.00000 40 -19.9755 2.00000 41 -14.6819 2.00000 42 -14.6819 2.00000 43 -14.3093 2.00000 44 -14.3093 2.00000 45 -13.6270 2.00000 46 -13.6270 2.00000 47 -13.4612 2.00000 48 -13.4612 2.00000 49 -13.0301 2.00000 50 -13.0301 2.00000 51 -12.8923 2.00000 52 -12.8923 2.00000 53 -12.7491 2.00000 54 -12.7491 2.00000 55 -11.9158 2.00000 56 -11.9158 2.00000 57 -11.6274 2.00000 58 -11.6274 2.00000 59 -11.4843 2.00000 60 -11.4843 2.00000 61 -11.3225 2.00000 62 -11.3225 2.00000 63 -10.8691 2.00000 64 -10.8691 2.00000 65 -10.7697 2.00000 66 -10.7697 2.00000 67 -10.6993 2.00000 68 -10.6993 2.00000 69 -10.6587 2.00000 70 -10.6587 2.00000 71 -10.2923 2.00000 72 -10.2923 2.00000 73 -10.0825 2.00000 74 -10.0825 2.00000 75 -9.9447 2.00000 76 -9.9447 2.00000 77 -9.8637 2.00000 78 -9.8637 2.00000 79 -9.7758 2.00000 80 -9.7758 2.00000 81 -9.6515 2.00000 82 -9.6515 2.00000 83 -9.4790 2.00000 84 -9.4790 2.00000 85 -8.9200 2.00000 86 -8.9200 2.00000 87 -8.6985 2.00000 88 -8.6985 2.00000 89 -8.5320 2.00000 90 -8.5320 2.00000 91 -8.4424 2.00000 92 -8.4424 2.00000 93 -8.4120 2.00000 94 -8.4120 2.00000 95 -8.1526 2.00000 96 -8.1526 2.00000 97 -8.0546 2.00000 98 -8.0546 2.00000 99 -8.0317 2.00000 100 -8.0317 2.00000 101 -7.9440 2.00000 102 -7.9440 2.00000 103 -7.8587 2.00000 104 -7.8587 2.00000 105 -7.7738 2.00000 106 -7.7738 2.00000 107 -7.7218 2.00000 108 -7.7218 2.00000 109 -7.6399 2.00000 110 -7.6399 2.00000 111 -7.4745 2.00000 112 -7.4745 2.00000 113 -7.3976 2.00000 114 -7.3976 2.00000 115 -7.0168 2.00000 116 -7.0168 2.00000 117 -6.8105 2.00000 118 -6.8105 2.00000 119 -6.7624 2.00000 120 -6.7624 2.00000 121 -6.5878 2.00000 122 -6.5878 2.00000 123 -6.3675 2.00000 124 -6.3675 2.00000 125 -6.2622 2.00000 126 -6.2622 2.00000 127 -6.1801 2.00000 128 -6.1801 2.00000 129 -6.0691 2.00000 130 -6.0691 2.00000 131 -5.9972 2.00000 132 -5.9972 2.00000 133 -5.2971 2.00000 134 -5.2971 2.00000 135 -5.2160 2.00000 136 -5.2160 2.00000 137 -4.9673 2.00000 138 -4.9673 2.00000 139 -4.7216 2.00000 140 -4.7216 2.00000 141 -4.4144 2.00000 142 -4.4144 2.00000 143 -4.2514 2.00000 144 -4.2514 2.00000 145 -4.1779 2.00000 146 -4.1779 2.00000 147 -3.8491 2.00000 148 -3.8491 2.00000 149 -3.6786 2.00000 150 -3.6786 2.00000 151 -3.6291 2.00000 152 -3.6291 2.00000 153 -3.4036 2.00000 154 -3.4036 2.00000 155 -2.3403 2.00000 156 -2.3403 2.00000 157 -2.0919 2.00000 158 -2.0919 2.00000 159 -1.8389 1.99759 160 -1.8389 1.99759 161 -1.2439 0.00000 162 -1.2439 0.00000 163 0.3207 0.00000 164 0.3207 0.00000 165 1.1418 0.00000 166 1.1418 0.00000 167 1.3890 0.00000 168 1.3890 0.00000 169 1.7825 0.00000 170 1.7825 0.00000 171 2.0364 0.00000 172 2.0364 0.00000 173 2.4223 0.00000 174 2.4223 0.00000 175 2.6222 0.00000 176 2.6222 0.00000 177 2.8767 0.00000 178 2.8767 0.00000 179 3.0070 0.00000 180 3.0070 0.00000 181 3.0878 0.00000 182 3.0878 0.00000 183 3.2511 0.00000 184 3.2511 0.00000 185 3.2795 0.00000 186 3.2795 0.00000 187 3.5401 0.00000 188 3.5401 0.00000 189 3.7177 0.00000 190 3.7177 0.00000 191 3.9222 0.00000 192 3.9222 0.00000 193 4.2399 0.00000 194 4.2399 0.00000 195 4.3493 0.00000 196 4.3493 0.00000 197 4.4752 0.00000 198 4.4752 0.00000 199 4.5912 0.00000 200 4.5912 0.00000 201 4.7098 0.00000 202 4.7098 0.00000 203 4.8860 0.00000 204 4.8860 0.00000 205 4.9406 0.00000 206 4.9406 0.00000 207 5.0791 0.00000 208 5.0791 0.00000 209 5.1457 0.00000 210 5.1457 0.00000 211 5.4055 0.00000 212 5.4055 0.00000 213 5.4840 0.00000 214 5.4840 0.00000 215 5.5480 0.00000 216 5.5480 0.00000 217 5.6387 0.00000 218 5.6387 0.00000 219 5.7383 0.00000 220 5.7383 0.00000 221 5.8189 0.00000 222 5.8189 0.00000 223 5.9054 0.00000 224 5.9054 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4995 2.00000 2 -28.4988 2.00000 3 -26.4582 2.00000 4 -26.4576 2.00000 5 -25.7129 2.00000 6 -25.7079 2.00000 7 -25.6161 2.00000 8 -25.5995 2.00000 9 -25.2921 2.00000 10 -25.2604 2.00000 11 -25.1944 2.00000 12 -25.1165 2.00000 13 -24.6967 2.00000 14 -24.6893 2.00000 15 -24.4119 2.00000 16 -24.4049 2.00000 17 -24.3365 2.00000 18 -24.3355 2.00000 19 -24.1983 2.00000 20 -24.1846 2.00000 21 -24.0839 2.00000 22 -24.0465 2.00000 23 -23.2733 2.00000 24 -23.2587 2.00000 25 -23.1237 2.00000 26 -23.1211 2.00000 27 -22.1420 2.00000 28 -22.1377 2.00000 29 -21.7608 2.00000 30 -21.7501 2.00000 31 -21.4807 2.00000 32 -21.4517 2.00000 33 -21.1850 2.00000 34 -21.1353 2.00000 35 -20.2657 2.00000 36 -20.2282 2.00000 37 -20.1983 2.00000 38 -20.1914 2.00000 39 -19.9915 2.00000 40 -19.9459 2.00000 41 -14.7618 2.00000 42 -14.7293 2.00000 43 -14.3175 2.00000 44 -14.3015 2.00000 45 -13.7340 2.00000 46 -13.7298 2.00000 47 -13.4333 2.00000 48 -13.4177 2.00000 49 -13.1187 2.00000 50 -13.0891 2.00000 51 -12.9435 2.00000 52 -12.9366 2.00000 53 -12.7018 2.00000 54 -12.5604 2.00000 55 -11.8740 2.00000 56 -11.7666 2.00000 57 -11.6764 2.00000 58 -11.6458 2.00000 59 -11.4306 2.00000 60 -11.3514 2.00000 61 -11.2998 2.00000 62 -11.1253 2.00000 63 -10.9566 2.00000 64 -10.8548 2.00000 65 -10.7835 2.00000 66 -10.7273 2.00000 67 -10.7233 2.00000 68 -10.7060 2.00000 69 -10.6482 2.00000 70 -10.5437 2.00000 71 -10.2521 2.00000 72 -10.2177 2.00000 73 -10.1092 2.00000 74 -10.1077 2.00000 75 -10.0492 2.00000 76 -9.9641 2.00000 77 -9.9193 2.00000 78 -9.9013 2.00000 79 -9.7319 2.00000 80 -9.6930 2.00000 81 -9.6924 2.00000 82 -9.6102 2.00000 83 -9.4516 2.00000 84 -9.4302 2.00000 85 -8.9908 2.00000 86 -8.9574 2.00000 87 -8.8010 2.00000 88 -8.7291 2.00000 89 -8.5887 2.00000 90 -8.5468 2.00000 91 -8.4727 2.00000 92 -8.4481 2.00000 93 -8.3117 2.00000 94 -8.2930 2.00000 95 -8.1719 2.00000 96 -8.1474 2.00000 97 -8.1202 2.00000 98 -8.1136 2.00000 99 -8.0258 2.00000 100 -8.0037 2.00000 101 -7.9798 2.00000 102 -7.9587 2.00000 103 -7.8872 2.00000 104 -7.8411 2.00000 105 -7.8279 2.00000 106 -7.7803 2.00000 107 -7.7209 2.00000 108 -7.6569 2.00000 109 -7.6508 2.00000 110 -7.6194 2.00000 111 -7.4891 2.00000 112 -7.4755 2.00000 113 -7.3868 2.00000 114 -7.3652 2.00000 115 -7.0918 2.00000 116 -6.9526 2.00000 117 -6.9128 2.00000 118 -6.8079 2.00000 119 -6.7765 2.00000 120 -6.6509 2.00000 121 -6.5905 2.00000 122 -6.5725 2.00000 123 -6.3860 2.00000 124 -6.3643 2.00000 125 -6.3125 2.00000 126 -6.2165 2.00000 127 -6.2069 2.00000 128 -6.1824 2.00000 129 -6.1487 2.00000 130 -6.1091 2.00000 131 -6.0526 2.00000 132 -6.0461 2.00000 133 -5.3660 2.00000 134 -5.2945 2.00000 135 -5.2717 2.00000 136 -5.1519 2.00000 137 -4.9653 2.00000 138 -4.9102 2.00000 139 -4.7674 2.00000 140 -4.7572 2.00000 141 -4.4668 2.00000 142 -4.3567 2.00000 143 -4.3045 2.00000 144 -4.2487 2.00000 145 -4.1742 2.00000 146 -4.1427 2.00000 147 -3.8585 2.00000 148 -3.8448 2.00000 149 -3.7295 2.00000 150 -3.6482 2.00000 151 -3.6264 2.00000 152 -3.6187 2.00000 153 -3.4096 2.00000 154 -3.3717 2.00000 155 -2.3640 2.00000 156 -2.3170 2.00000 157 -2.1208 2.00000 158 -2.0532 2.00000 159 -1.8460 1.99878 160 -1.8313 1.99519 161 -1.0273 0.00000 162 -0.8965 0.00000 163 0.0879 0.00000 164 0.1194 0.00000 165 0.8083 0.00000 166 1.0190 0.00000 167 1.5281 0.00000 168 1.5473 0.00000 169 1.9139 0.00000 170 1.9528 0.00000 171 2.0222 0.00000 172 2.1537 0.00000 173 2.4688 0.00000 174 2.5101 0.00000 175 2.5935 0.00000 176 2.6744 0.00000 177 2.8030 0.00000 178 2.8211 0.00000 179 2.9486 0.00000 180 3.0627 0.00000 181 3.1395 0.00000 182 3.1408 0.00000 183 3.1676 0.00000 184 3.2340 0.00000 185 3.2996 0.00000 186 3.3522 0.00000 187 3.6169 0.00000 188 3.6384 0.00000 189 3.6565 0.00000 190 3.6687 0.00000 191 3.8085 0.00000 192 3.8246 0.00000 193 4.1089 0.00000 194 4.1222 0.00000 195 4.2994 0.00000 196 4.3050 0.00000 197 4.4083 0.00000 198 4.4338 0.00000 199 4.5915 0.00000 200 4.6596 0.00000 201 4.7399 0.00000 202 4.8218 0.00000 203 4.8367 0.00000 204 4.9272 0.00000 205 4.9382 0.00000 206 4.9785 0.00000 207 5.0423 0.00000 208 5.1548 0.00000 209 5.1982 0.00000 210 5.3337 0.00000 211 5.4006 0.00000 212 5.4203 0.00000 213 5.4664 0.00000 214 5.5324 0.00000 215 5.6126 0.00000 216 5.6217 0.00000 217 5.6903 0.00000 218 5.6911 0.00000 219 5.7411 0.00000 220 5.7534 0.00000 221 5.8469 0.00000 222 5.8589 0.00000 223 5.9508 0.00000 224 6.0111 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.960 -0.005 0.012 -0.005 -0.009 0.026 -0.011 -0.001 -0.005 6.916 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.351 0.002 -0.001 -0.005 -0.001 0.001 6.915 -0.001 0.002 10.347 -0.003 -0.009 10.350 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.026 -0.001 10.351 0.002 -0.002 14.570 0.003 -0.003 -0.011 -0.001 0.002 10.347 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.000 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.000 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.010 0.020 -0.012 -0.015 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.008 -0.002 -0.001 -0.018 -0.044 0.001 0.011 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.016 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.020 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.012 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.000 -0.001 0.001 0.004 0.014 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.012 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289146 Edisp (eV): -5.30641 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78761.04734 79055.30733-85618.95306 -363.17412 403.37190 256.47016 Hartree 83513.85059 83817.96872-77872.38163 -170.04360 198.29796 164.57720 E(xc) -1470.36925 -1470.14901 -1473.71743 -0.90162 1.04897 0.60047 Local ************************159123.67311 493.01683 -560.24796 -406.69174 n-local -843.05826 -835.80494 -855.56635 -3.17753 1.12629 0.83231 augment 206.31872 209.51706 220.14895 2.57946 -2.70571 -0.82209 Kinetic 6056.03125 6088.53937 6267.02849 41.94937 -40.18916 -15.57729 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72045 -6.55108 -5.80972 0.06192 -0.05451 -0.01507 ------------------------------------------------------------------------------------- Total 2.52089 -0.21052 -2.83898 0.31070 0.64778 -0.62604 in kB 2.17604 -0.18172 -2.45062 0.26820 0.55917 -0.54040 external pressure = -0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.334E+01 0.261E+01 0.146E+03 -.275E+01 -.208E+01 -.147E+03 -.596E+00 -.552E+00 0.152E+01 0.570E-03 0.142E-03 0.103E-02 0.334E+01 0.261E+01 0.146E+03 -.275E+01 -.208E+01 -.147E+03 -.596E+00 -.552E+00 0.152E+01 0.570E-03 0.142E-03 0.103E-02 0.447E+00 0.112E+00 -.277E+03 -.655E+00 -.628E+00 0.275E+03 0.199E+00 0.573E+00 0.110E+01 0.203E-03 0.264E-04 -.224E-02 0.447E+00 0.112E+00 -.277E+03 -.655E+00 -.628E+00 0.275E+03 0.199E+00 0.573E+00 0.110E+01 0.203E-03 0.263E-04 -.224E-02 -.101E+02 -.764E+01 -.290E+03 0.859E+01 0.912E+01 0.284E+03 0.155E+01 -.161E+01 0.578E+01 0.189E-03 0.974E-03 0.255E-02 0.547E+01 0.184E+01 0.992E+03 -.695E+01 -.479E+01 -.998E+03 0.148E+01 0.289E+01 0.618E+01 -.830E-03 -.814E-04 -.184E-02 -.101E+02 -.764E+01 -.290E+03 0.859E+01 0.912E+01 0.284E+03 0.155E+01 -.161E+01 0.578E+01 0.189E-03 0.974E-03 0.255E-02 0.547E+01 0.184E+01 0.992E+03 -.695E+01 -.479E+01 -.998E+03 0.148E+01 0.289E+01 0.618E+01 -.830E-03 -.814E-04 -.184E-02 -.186E+03 0.106E+03 -.175E+03 0.221E+03 -.128E+03 0.165E+03 -.350E+02 0.215E+02 0.106E+02 0.833E-03 0.969E-04 0.377E-02 0.214E+03 -.146E+03 0.113E+04 -.248E+03 0.172E+03 -.115E+04 0.338E+02 -.260E+02 0.180E+02 -.208E-02 -.368E-02 -.262E-02 -.186E+03 0.106E+03 -.175E+03 0.221E+03 -.128E+03 0.165E+03 -.350E+02 0.215E+02 0.106E+02 0.833E-03 0.975E-04 0.377E-02 0.214E+03 -.146E+03 0.113E+04 -.248E+03 0.172E+03 -.115E+04 0.338E+02 -.260E+02 0.180E+02 -.208E-02 -.368E-02 -.261E-02 -.270E+02 -.907E+02 -.850E+03 0.305E+02 0.102E+03 0.881E+03 -.352E+01 -.110E+02 -.309E+02 0.211E-02 -.155E-03 -.110E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.288E+01 0.421E+02 0.332E+02 -.667E-03 -.425E-03 0.496E-03 -.270E+02 -.907E+02 -.850E+03 0.305E+02 0.102E+03 0.881E+03 -.352E+01 -.110E+02 -.309E+02 0.211E-02 -.155E-03 -.110E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.288E+01 0.421E+02 0.332E+02 -.667E-03 -.425E-03 0.496E-03 0.120E+02 -.197E+03 0.461E+02 -.153E+02 0.237E+03 -.781E+02 0.334E+01 -.397E+02 0.319E+02 0.138E-03 0.171E-02 0.927E-02 0.610E+02 0.992E+02 0.480E+03 -.660E+02 -.113E+03 -.451E+03 0.496E+01 0.133E+02 -.295E+02 -.199E-02 0.457E-03 0.171E-03 0.120E+02 -.197E+03 0.461E+02 -.153E+02 0.237E+03 -.781E+02 0.334E+01 -.397E+02 0.319E+02 0.138E-03 0.171E-02 0.927E-02 0.610E+02 0.992E+02 0.480E+03 -.660E+02 -.113E+03 -.451E+03 0.496E+01 0.133E+02 -.295E+02 -.199E-02 0.456E-03 0.171E-03 0.173E+03 0.147E+03 -.254E+03 -.207E+03 -.174E+03 0.248E+03 0.338E+02 0.272E+02 0.634E+01 0.949E-03 0.127E-02 0.436E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.773E+01 0.331E-03 0.288E-03 -.231E-02 0.173E+03 0.147E+03 -.254E+03 -.207E+03 -.174E+03 0.248E+03 0.338E+02 0.272E+02 0.634E+01 0.949E-03 0.127E-02 0.436E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.773E+01 0.331E-03 0.288E-03 -.231E-02 -.913E+01 -.177E+02 0.205E+03 -.397E+01 0.146E+02 -.242E+03 0.131E+02 0.312E+01 0.365E+02 -.250E-02 -.262E-02 0.828E-02 0.153E+02 0.337E+02 0.591E+03 -.664E+01 -.450E+02 -.565E+03 -.875E+01 0.112E+02 -.265E+02 0.192E-02 -.478E-02 -.214E-02 -.913E+01 -.177E+02 0.205E+03 -.397E+01 0.146E+02 -.242E+03 0.131E+02 0.312E+01 0.365E+02 -.250E-02 -.262E-02 0.828E-02 0.153E+02 0.337E+02 0.591E+03 -.664E+01 -.450E+02 -.565E+03 -.875E+01 0.112E+02 -.265E+02 0.192E-02 -.478E-02 -.214E-02 -.392E+02 0.376E+02 0.865E+02 0.766E+02 -.442E+02 -.692E+02 -.375E+02 0.653E+01 -.173E+02 -.406E-02 0.782E-02 0.290E-02 0.473E+02 -.556E+02 0.747E+03 -.710E+02 0.632E+02 -.736E+03 0.238E+02 -.763E+01 -.102E+02 -.937E-03 -.160E-02 0.317E-02 -.392E+02 0.376E+02 0.865E+02 0.766E+02 -.442E+02 -.692E+02 -.375E+02 0.653E+01 -.173E+02 -.406E-02 0.782E-02 0.290E-02 0.473E+02 -.556E+02 0.747E+03 -.710E+02 0.632E+02 -.736E+03 0.238E+02 -.763E+01 -.102E+02 -.937E-03 -.160E-02 0.317E-02 0.561E+02 -.321E+02 0.170E+03 -.767E+02 0.422E+02 -.139E+03 0.206E+02 -.999E+01 -.309E+02 -.412E-03 -.518E-02 0.573E-02 -.584E+02 -.962E+01 0.518E+03 0.442E+02 -.396E+01 -.492E+03 0.142E+02 0.137E+02 -.257E+02 0.349E-02 -.101E-02 0.365E-03 0.561E+02 -.321E+02 0.170E+03 -.767E+02 0.422E+02 -.139E+03 0.206E+02 -.999E+01 -.309E+02 -.413E-03 -.518E-02 0.573E-02 -.584E+02 -.962E+01 0.518E+03 0.442E+02 -.396E+01 -.492E+03 0.142E+02 0.137E+02 -.257E+02 0.349E-02 -.101E-02 0.365E-03 0.552E+01 -.584E+01 -.745E+03 -.235E+02 0.666E+01 0.773E+03 0.181E+02 -.788E+00 -.273E+02 0.243E-02 -.440E-02 -.174E-02 0.244E+02 0.593E+01 -.108E+04 -.426E+02 0.119E+02 0.111E+04 0.182E+02 -.178E+02 -.281E+02 -.141E-02 -.725E-03 -.674E-02 0.552E+01 -.584E+01 -.745E+03 -.235E+02 0.666E+01 0.773E+03 0.181E+02 -.788E+00 -.273E+02 0.243E-02 -.440E-02 -.174E-02 0.244E+02 0.593E+01 -.108E+04 -.426E+02 0.119E+02 0.111E+04 0.182E+02 -.178E+02 -.281E+02 -.141E-02 -.725E-03 -.674E-02 0.214E+01 0.211E+00 -.792E+03 0.133E+02 0.186E+01 0.818E+03 -.155E+02 -.203E+01 -.269E+02 0.598E-03 0.190E-02 -.491E-02 -.313E+02 0.206E+02 -.108E+04 0.616E+02 -.103E+02 0.110E+04 -.303E+02 -.102E+02 -.244E+02 -.209E-02 0.410E-02 -.117E-01 0.214E+01 0.211E+00 -.792E+03 0.133E+02 0.186E+01 0.818E+03 -.155E+02 -.203E+01 -.269E+02 0.598E-03 0.190E-02 -.491E-02 -.313E+02 0.206E+02 -.108E+04 0.616E+02 -.103E+02 0.110E+04 -.303E+02 -.102E+02 -.244E+02 -.209E-02 0.409E-02 -.117E-01 -.303E+02 -.426E+02 -.110E+04 0.543E+02 0.534E+02 0.106E+04 -.240E+02 -.107E+02 0.335E+02 0.231E-02 -.522E-03 -.828E-02 0.643E+01 -.914E+01 -.405E+03 -.520E+01 0.225E+02 0.430E+03 -.135E+01 -.134E+02 -.248E+02 0.612E-02 0.329E-02 0.168E-03 -.303E+02 -.426E+02 -.110E+04 0.543E+02 0.534E+02 0.106E+04 -.240E+02 -.107E+02 0.335E+02 0.231E-02 -.522E-03 -.828E-02 0.643E+01 -.914E+01 -.405E+03 -.520E+01 0.225E+02 0.430E+03 -.135E+01 -.134E+02 -.248E+02 0.612E-02 0.329E-02 0.168E-03 0.121E+02 -.493E+02 -.274E+02 -.141E+02 0.553E+02 0.329E+02 0.203E+01 -.602E+01 -.539E+01 0.141E-03 -.795E-04 0.105E-02 0.155E+01 0.135E+02 0.175E+03 0.208E+00 -.165E+02 -.180E+03 -.175E+01 0.297E+01 0.476E+01 0.178E-03 -.186E-03 -.210E-03 0.121E+02 -.493E+02 -.274E+02 -.141E+02 0.553E+02 0.329E+02 0.203E+01 -.602E+01 -.539E+01 0.141E-03 -.795E-04 0.105E-02 0.155E+01 0.135E+02 0.175E+03 0.208E+00 -.165E+02 -.180E+03 -.175E+01 0.297E+01 0.476E+01 0.178E-03 -.186E-03 -.210E-03 -.493E+02 0.329E+02 -.272E+01 0.555E+02 -.375E+02 0.601E+01 -.610E+01 0.467E+01 -.322E+01 0.465E-04 -.128E-05 0.108E-02 0.402E+02 -.226E+02 0.131E+03 -.455E+02 0.276E+02 -.133E+03 0.531E+01 -.504E+01 0.197E+01 -.161E-03 0.106E-03 -.883E-04 -.493E+02 0.329E+02 -.272E+01 0.555E+02 -.375E+02 0.601E+01 -.610E+01 0.467E+01 -.322E+01 0.465E-04 -.127E-05 0.108E-02 0.402E+02 -.226E+02 0.131E+03 -.455E+02 0.276E+02 -.133E+03 0.531E+01 -.504E+01 0.197E+01 -.161E-03 0.106E-03 -.883E-04 0.539E+02 0.541E+02 0.457E+02 -.599E+02 -.595E+02 -.476E+02 0.602E+01 0.548E+01 0.187E+01 -.657E-03 -.106E-03 0.109E-02 -.362E+02 -.244E+02 0.114E+03 0.424E+02 0.283E+02 -.113E+03 -.621E+01 -.386E+01 -.432E+00 -.136E-03 0.887E-04 0.207E-03 0.539E+02 0.541E+02 0.457E+02 -.599E+02 -.595E+02 -.476E+02 0.602E+01 0.548E+01 0.187E+01 -.657E-03 -.106E-03 0.109E-02 -.362E+02 -.244E+02 0.114E+03 0.424E+02 0.283E+02 -.113E+03 -.621E+01 -.386E+01 -.432E+00 -.136E-03 0.888E-04 0.207E-03 0.288E+02 -.562E+02 0.267E+02 -.321E+02 0.634E+02 -.278E+02 0.320E+01 -.714E+01 0.108E+01 -.155E-03 0.167E-03 0.102E-02 -.948E+01 0.225E+02 0.190E+03 0.102E+02 -.280E+02 -.195E+03 -.666E+00 0.549E+01 0.460E+01 -.135E-03 -.198E-04 -.259E-03 0.288E+02 -.562E+02 0.267E+02 -.321E+02 0.634E+02 -.278E+02 0.320E+01 -.714E+01 0.108E+01 -.155E-03 0.167E-03 0.102E-02 -.948E+01 0.225E+02 0.190E+03 0.102E+02 -.280E+02 -.195E+03 -.666E+00 0.549E+01 0.460E+01 -.135E-03 -.198E-04 -.259E-03 -.676E+02 -.190E+02 0.728E+02 0.749E+02 0.203E+02 -.758E+02 -.730E+01 -.126E+01 0.299E+01 0.125E-03 -.593E-05 0.794E-03 -.126E+01 -.256E+01 0.160E+03 -.175E+01 0.305E+01 -.165E+03 0.309E+01 -.500E+00 0.447E+01 0.518E-04 0.295E-04 -.201E-03 -.676E+02 -.190E+02 0.728E+02 0.749E+02 0.203E+02 -.758E+02 -.730E+01 -.126E+01 0.299E+01 0.125E-03 -.596E-05 0.794E-03 -.126E+01 -.256E+01 0.160E+03 -.175E+01 0.305E+01 -.165E+03 0.309E+01 -.500E+00 0.447E+01 0.518E-04 0.294E-04 -.201E-03 0.307E+02 0.267E+02 0.829E+02 -.330E+02 -.308E+02 -.870E+02 0.228E+01 0.393E+01 0.397E+01 -.511E-05 -.601E-04 0.737E-03 -.601E+02 -.352E+02 0.112E+03 0.668E+02 0.392E+02 -.114E+03 -.678E+01 -.405E+01 0.151E+01 0.157E-04 -.251E-03 0.310E-03 0.307E+02 0.267E+02 0.829E+02 -.330E+02 -.308E+02 -.870E+02 0.228E+01 0.393E+01 0.397E+01 -.511E-05 -.601E-04 0.737E-03 -.601E+02 -.352E+02 0.112E+03 0.668E+02 0.392E+02 -.114E+03 -.678E+01 -.405E+01 0.151E+01 0.157E-04 -.251E-03 0.310E-03 0.336E+01 -.201E+02 -.410E+02 -.459E+01 0.243E+02 0.354E+02 0.121E+01 -.421E+01 0.556E+01 0.610E-04 -.557E-05 -.256E-03 0.167E+02 0.643E+02 -.151E+03 -.172E+02 -.716E+02 0.149E+03 0.540E+00 0.732E+01 0.223E+01 -.141E-03 -.557E-04 -.131E-02 0.336E+01 -.201E+02 -.410E+02 -.459E+01 0.243E+02 0.354E+02 0.121E+01 -.421E+01 0.556E+01 0.610E-04 -.551E-05 -.256E-03 0.167E+02 0.643E+02 -.151E+03 -.172E+02 -.716E+02 0.149E+03 0.540E+00 0.732E+01 0.223E+01 -.141E-03 -.557E-04 -.131E-02 -.502E+02 0.124E+02 -.102E+03 0.564E+02 -.162E+02 0.101E+03 -.624E+01 0.379E+01 0.138E+01 -.242E-04 -.610E-04 -.484E-03 -.482E+02 -.174E+02 -.144E+03 0.542E+02 0.196E+02 0.140E+03 -.595E+01 -.223E+01 0.342E+01 -.985E-06 0.228E-03 -.155E-02 -.502E+02 0.124E+02 -.102E+03 0.564E+02 -.162E+02 0.101E+03 -.624E+01 0.379E+01 0.138E+01 -.242E-04 -.609E-04 -.484E-03 -.482E+02 -.174E+02 -.144E+03 0.542E+02 0.196E+02 0.140E+03 -.595E+01 -.223E+01 0.342E+01 -.990E-06 0.228E-03 -.155E-02 0.437E+02 0.161E+02 -.106E+03 -.494E+02 -.200E+02 0.104E+03 0.569E+01 0.392E+01 0.160E+01 -.256E-03 -.123E-03 -.677E-03 0.652E+02 -.297E+02 -.168E+03 -.724E+02 0.330E+02 0.167E+03 0.720E+01 -.345E+01 0.145E+01 0.324E-04 0.164E-03 -.173E-02 0.437E+02 0.161E+02 -.106E+03 -.494E+02 -.200E+02 0.104E+03 0.569E+01 0.392E+01 0.160E+01 -.256E-03 -.123E-03 -.677E-03 0.652E+02 -.297E+02 -.168E+03 -.724E+02 0.330E+02 0.167E+03 0.720E+01 -.345E+01 0.145E+01 0.323E-04 0.164E-03 -.173E-02 -.369E+01 -.155E+02 -.503E+02 0.477E+01 0.194E+02 0.450E+02 -.109E+01 -.395E+01 0.520E+01 -.351E-04 0.148E-04 -.630E-04 -.359E+01 0.598E+02 -.140E+03 0.279E+01 -.668E+02 0.137E+03 0.786E+00 0.687E+01 0.322E+01 -.906E-05 -.331E-03 -.171E-02 -.369E+01 -.155E+02 -.503E+02 0.477E+01 0.194E+02 0.450E+02 -.109E+01 -.395E+01 0.520E+01 -.351E-04 0.147E-04 -.630E-04 -.359E+01 0.598E+02 -.140E+03 0.279E+01 -.668E+02 0.137E+03 0.786E+00 0.687E+01 0.322E+01 -.906E-05 -.331E-03 -.171E-02 0.677E+02 -.440E+02 -.213E+03 -.744E+02 0.482E+02 0.216E+03 0.681E+01 -.426E+01 -.253E+01 -.107E-03 -.502E-04 -.120E-02 0.375E+02 0.828E+01 -.671E+01 -.439E+02 -.964E+01 0.278E+01 0.657E+01 0.136E+01 0.394E+01 -.118E-03 -.172E-03 0.426E-03 0.677E+02 -.440E+02 -.213E+03 -.744E+02 0.482E+02 0.216E+03 0.681E+01 -.426E+01 -.253E+01 -.107E-03 -.501E-04 -.120E-02 0.375E+02 0.828E+01 -.671E+01 -.439E+02 -.964E+01 0.278E+01 0.657E+01 0.136E+01 0.394E+01 -.118E-03 -.172E-03 0.426E-03 -.220E+02 0.528E+02 -.244E+03 0.242E+02 -.587E+02 0.249E+03 -.217E+01 0.580E+01 -.578E+01 0.261E-03 -.206E-03 -.104E-02 -.323E+02 0.211E+02 -.600E+01 0.385E+02 -.237E+02 0.202E+01 -.627E+01 0.259E+01 0.395E+01 0.288E-04 0.133E-03 0.630E-03 -.220E+02 0.528E+02 -.244E+03 0.242E+02 -.587E+02 0.249E+03 -.217E+01 0.580E+01 -.578E+01 0.261E-03 -.206E-03 -.104E-02 -.323E+02 0.211E+02 -.600E+01 0.385E+02 -.237E+02 0.202E+01 -.627E+01 0.259E+01 0.395E+01 0.288E-04 0.133E-03 0.630E-03 ----------------------------------------------------------------------------------------------- 0.121E+02 0.412E+02 0.137E+03 0.867E-12 0.277E-12 0.149E-11 -.121E+02 -.412E+02 -.137E+03 0.841E-02 -.781E-02 -.136E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23171 -0.10163 15.11982 -0.006304 -0.008992 -0.005395 3.37352 4.84866 15.11982 -0.006304 -0.008992 -0.005395 6.98478 9.11497 21.20828 -0.014474 0.047594 -0.001375 3.37954 4.16468 21.20828 -0.014474 0.047594 -0.001375 3.22905 8.18772 18.98045 0.025382 -0.127682 0.028483 3.80909 1.53483 12.62644 0.006019 -0.058747 -0.001043 6.83428 3.23743 18.98045 0.025382 -0.127682 0.028483 0.20385 6.48513 12.62644 0.006019 -0.058747 -0.001043 0.87034 2.44937 18.74587 -0.008504 0.002520 0.021837 6.31552 7.42151 12.32000 -0.019004 0.049480 0.005093 4.47557 7.39966 18.74587 -0.008504 0.002520 0.021837 2.71028 2.47122 12.32000 -0.019004 0.049480 0.005093 3.33709 8.76762 20.43132 -0.023934 0.040090 0.040393 3.88951 0.38176 11.76582 0.006998 -0.021332 -0.043565 6.94232 3.81733 20.43132 -0.023934 0.040090 0.040393 0.28427 5.33206 11.76582 0.006998 -0.021332 -0.043565 3.07678 9.30105 18.07380 -0.003424 0.051197 -0.015922 3.57879 1.00687 14.09560 -0.033259 0.001496 0.002284 6.68202 4.35076 18.07380 -0.003424 0.051197 -0.015922 -0.02644 5.95716 14.09560 -0.033259 0.001496 0.002284 2.07308 7.25835 18.97805 0.040250 0.010524 0.005857 5.11406 2.30115 12.69508 0.033232 0.026645 0.023316 5.67832 2.30806 18.97805 0.040250 0.010524 0.005857 1.50882 7.25145 12.69508 0.033232 0.026645 0.023316 1.14887 0.65465 16.50076 -0.031486 0.033052 -0.013953 5.40262 8.82484 14.22790 -0.013313 -0.030765 -0.023963 4.75411 5.60494 16.50076 -0.031486 0.033052 -0.013953 1.79738 3.87455 14.22790 -0.013313 -0.030765 -0.023963 1.87854 5.18928 16.66651 -0.010180 -0.008255 0.030752 4.86072 4.63705 13.83831 -0.008023 -0.055221 -0.028458 5.48378 0.23899 16.66651 -0.010180 -0.008255 0.030752 1.25549 9.58735 13.83831 -0.008023 -0.055221 -0.028458 0.52608 7.73376 15.87645 0.010605 0.109820 0.103228 6.67091 1.91559 14.65598 -0.065605 0.074685 -0.166914 4.13132 2.78347 15.87645 0.010605 0.109820 0.103228 3.06567 6.86589 14.65598 -0.065605 0.074685 -0.166914 1.26671 0.60751 20.61352 0.085127 0.018294 0.039712 1.31645 7.89518 21.96577 0.041068 -0.001483 -0.077877 4.87195 5.55780 20.61352 0.085127 0.018294 0.039712 4.92169 2.94488 21.96577 0.041068 -0.001483 -0.077877 1.78176 5.44965 20.78831 -0.010397 0.030268 -0.009382 1.92770 2.86295 22.08332 -0.049807 0.104489 -0.038665 5.38700 0.49936 20.78831 -0.010397 0.030268 -0.009382 5.53293 7.81325 22.08332 -0.049807 0.104489 -0.038665 3.47520 5.09289 23.13067 -0.051521 0.062745 0.003951 3.29181 3.29549 19.42370 -0.117725 -0.034912 -0.068064 7.08044 0.14259 23.13067 -0.051521 0.062745 0.003951 6.89704 8.24578 19.42370 -0.117725 -0.034912 -0.068064 0.92477 1.34642 17.14843 0.018014 -0.007062 0.011665 5.71743 8.30189 13.38679 0.011482 -0.008458 0.015033 4.53001 6.29672 17.14843 0.018014 -0.007062 0.011665 2.11220 3.35160 13.38679 0.011482 -0.008458 0.015033 1.85946 0.11925 16.89935 0.031402 -0.019803 0.046940 4.71150 9.48980 13.95852 -0.003158 -0.003508 0.006268 5.46470 5.06954 16.89935 0.031402 -0.019803 0.046940 1.10627 4.53950 13.95852 -0.003158 -0.003508 0.006268 1.16412 4.56346 16.44505 0.028899 0.020675 -0.030519 5.71539 5.15211 13.89053 0.022821 -0.006745 -0.014135 4.76936 9.51375 16.44505 0.028899 0.020675 -0.030519 2.11016 0.20182 13.89053 0.022821 -0.006745 -0.014135 1.45991 6.07368 16.52292 0.012876 -0.006041 0.019085 4.96873 3.86309 13.20671 0.005689 0.063921 0.050901 5.06515 1.12339 16.52292 0.012876 -0.006041 0.019085 1.36349 8.81339 13.20671 0.005689 0.063921 0.050901 1.42681 7.88465 15.50426 0.019833 -0.012161 -0.019394 6.07411 2.02480 13.79705 0.064725 -0.024434 0.116100 5.03205 2.93435 15.50426 0.019833 -0.012161 -0.019394 2.46888 6.97510 13.79705 0.064725 -0.024434 0.116100 0.16498 7.05837 15.17762 -0.027999 -0.095351 -0.083874 0.28769 2.41165 14.46099 -0.014238 -0.031927 0.008186 3.77021 2.10808 15.17762 -0.027999 -0.095351 -0.083874 3.89293 7.36195 14.46099 -0.014238 -0.031927 0.008186 1.10243 1.20554 19.81727 -0.024851 -0.012201 -0.018964 1.25373 6.95046 21.66480 0.013645 0.021802 0.030620 4.70767 6.15584 19.81727 -0.024851 -0.012201 -0.018964 4.85896 2.00017 21.66480 0.013645 0.021802 0.030620 2.10300 0.09803 20.41622 -0.057862 0.012002 -0.001176 2.14170 8.19597 21.47673 -0.057732 -0.017195 0.063390 5.70823 5.04833 20.41622 -0.057862 0.012002 -0.001176 5.74694 3.24568 21.47673 -0.057732 -0.017195 0.063390 0.97688 4.89337 20.55249 0.008859 0.014060 -0.005103 1.05493 3.27332 21.90063 0.025254 -0.097337 -0.069077 4.58211 -0.05693 20.55249 0.008859 0.014060 -0.005103 4.66016 8.22362 21.90063 0.025254 -0.097337 -0.069077 1.94181 6.06193 19.98796 0.008396 -0.015526 -0.009735 1.81380 1.97401 21.65086 -0.008439 -0.083494 -0.022491 5.54704 1.11164 19.98796 0.008396 -0.015526 -0.009735 5.41904 6.92430 21.65086 -0.008439 -0.083494 -0.022491 2.68414 5.56538 23.44369 0.051181 -0.000257 0.000486 2.45923 3.11432 18.91847 0.099302 0.021043 0.041556 6.28937 0.61509 23.44369 0.051181 -0.000257 0.000486 6.06446 8.06462 18.91847 0.099302 0.021043 0.041556 0.09343 -0.51648 23.80949 0.000208 -0.029970 0.050518 0.47180 7.91556 18.92193 -0.010030 0.002454 0.003394 3.69867 4.43382 23.80949 0.000208 -0.029970 0.050518 4.07703 2.96526 18.92193 -0.010030 0.002454 0.003394 ----------------------------------------------------------------------------------- total drift: 0.000309 -0.001181 0.000894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6812531025 eV energy without entropy= -504.6799264854 energy(sigma->0) = -504.68058979 d Force = 0.6042775E-02[ 0.296E-02, 0.913E-02] d Energy = 0.6080472E-02-0.377E-04 d Force = 0.1210086E+02[ 0.123E+02, 0.119E+02] d Ewald = 0.1210138E+02-0.518E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5532555E-02 (-0.3065418E+00) number of electron 320.0000005 magnetization augmentation part 24.2885201 magnetization free energy = -0.499369306012E+03 energy without entropy= -0.499368257104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5506558E-02 (-0.5878299E-02) number of electron 320.0000005 magnetization augmentation part 24.2885265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.499374812571E+03 energy without entropy= -0.499373813428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2865778E-03 (-0.8220627E-04) number of electron 320.0000005 magnetization augmentation part 24.2889442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 1.0159 1.9336 free energy = -0.499374525993E+03 energy without entropy= -0.499373567227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5193794E-04 (-0.7105905E-04) number of electron 320.0000005 magnetization augmentation part 24.2892144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 2.1880 1.0211 1.0211 free energy = -0.499374474055E+03 energy without entropy= -0.499373545086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8088584E-05 (-0.1233220E-04) number of electron 320.0000005 magnetization augmentation part 24.2890125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.4250 1.0947 1.0947 0.7801 free energy = -0.499374482144E+03 energy without entropy= -0.499373543001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4013968E-05 (-0.1578963E-05) number of electron 320.0000005 magnetization augmentation part 24.2890125 magnetization free energy = -0.499374486158E+03 energy without entropy= -0.499373548962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5546 2 -41.5546 3 -44.6682 4 -44.6682 5-100.0738 6 -95.9304 7-100.0738 8 -95.9304 9 -79.8469 10 -75.5951 11 -79.8469 12 -75.5951 13 -80.1469 14 -75.1841 15 -80.1469 16 -75.1841 17 -79.4210 18 -76.0718 19 -79.4210 20 -76.0718 21 -79.7322 22 -75.8722 23 -79.7322 24 -75.8722 25 -78.5032 26 -77.0061 27 -78.5032 28 -77.0061 29 -78.3977 30 -76.5709 31 -78.3977 32 -76.5709 33 -77.5138 34 -77.2084 35 -77.5138 36 -77.2084 37 -80.7931 38 -80.7684 39 -80.7931 40 -80.7684 41 -80.6870 42 -80.8433 43 -80.6870 44 -80.8433 45 -81.7463 46 -79.9500 47 -81.7463 48 -79.9500 49 -42.4321 50 -39.3697 51 -42.4321 52 -39.3697 53 -42.3194 54 -40.3444 55 -42.3194 56 -40.3444 57 -42.2899 58 -39.8137 59 -42.2899 60 -39.8137 61 -41.8328 62 -39.6352 63 -41.8328 64 -39.6352 65 -41.3166 66 -39.5259 67 -41.3166 68 -39.5259 69 -40.0347 70 -40.9318 71 -40.0347 72 -40.9318 73 -43.7292 74 -44.2556 75 -43.7292 76 -44.2556 77 -44.1127 78 -44.0299 79 -44.1127 80 -44.0299 81 -43.8834 82 -44.6560 83 -43.8834 84 -44.6560 85 -43.4906 86 -44.1349 87 -43.4906 88 -44.1349 89 -45.6080 90 -43.2686 91 -45.6080 92 -43.2686 93 -45.5671 94 -43.2686 95 -45.5671 96 -43.2686 E-fermi : -1.7298 XC(G=0): -4.2655 alpha+bet : -3.1374 Fermi energy: -1.7298101339 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5174 2.00000 2 -28.4996 2.00000 3 -26.4612 2.00000 4 -26.4519 2.00000 5 -25.7683 2.00000 6 -25.6828 2.00000 7 -25.5710 2.00000 8 -25.5091 2.00000 9 -25.4664 2.00000 10 -25.2696 2.00000 11 -25.1105 2.00000 12 -25.1004 2.00000 13 -24.6399 2.00000 14 -24.6360 2.00000 15 -24.3613 2.00000 16 -24.3531 2.00000 17 -24.3518 2.00000 18 -24.3299 2.00000 19 -24.3223 2.00000 20 -24.3139 2.00000 21 -24.1541 2.00000 22 -24.0352 2.00000 23 -23.2822 2.00000 24 -23.2577 2.00000 25 -23.1118 2.00000 26 -23.1095 2.00000 27 -22.1451 2.00000 28 -22.1428 2.00000 29 -21.7223 2.00000 30 -21.7127 2.00000 31 -21.5355 2.00000 32 -21.4521 2.00000 33 -21.2200 2.00000 34 -21.1145 2.00000 35 -20.2835 2.00000 36 -20.2189 2.00000 37 -20.2078 2.00000 38 -20.1748 2.00000 39 -20.0045 2.00000 40 -19.9389 2.00000 41 -14.8402 2.00000 42 -14.4304 2.00000 43 -14.3125 2.00000 44 -14.2944 2.00000 45 -13.8742 2.00000 46 -13.7507 2.00000 47 -13.4581 2.00000 48 -13.2483 2.00000 49 -13.0446 2.00000 50 -12.9862 2.00000 51 -12.9394 2.00000 52 -12.8457 2.00000 53 -12.7362 2.00000 54 -12.6288 2.00000 55 -12.1009 2.00000 56 -11.8850 2.00000 57 -11.7286 2.00000 58 -11.6192 2.00000 59 -11.5739 2.00000 60 -11.3935 2.00000 61 -11.3413 2.00000 62 -11.2019 2.00000 63 -10.9833 2.00000 64 -10.8368 2.00000 65 -10.8083 2.00000 66 -10.7685 2.00000 67 -10.6917 2.00000 68 -10.6147 2.00000 69 -10.5763 2.00000 70 -10.5202 2.00000 71 -10.4430 2.00000 72 -10.2321 2.00000 73 -10.1715 2.00000 74 -10.0654 2.00000 75 -10.0609 2.00000 76 -9.9649 2.00000 77 -9.9068 2.00000 78 -9.7927 2.00000 79 -9.7747 2.00000 80 -9.7193 2.00000 81 -9.6585 2.00000 82 -9.6574 2.00000 83 -9.5289 2.00000 84 -9.4009 2.00000 85 -9.1034 2.00000 86 -8.8799 2.00000 87 -8.7032 2.00000 88 -8.6541 2.00000 89 -8.5539 2.00000 90 -8.4768 2.00000 91 -8.4616 2.00000 92 -8.4261 2.00000 93 -8.4245 2.00000 94 -8.3564 2.00000 95 -8.1880 2.00000 96 -8.1430 2.00000 97 -8.0943 2.00000 98 -8.0220 2.00000 99 -7.9894 2.00000 100 -7.9797 2.00000 101 -7.9693 2.00000 102 -7.9299 2.00000 103 -7.8694 2.00000 104 -7.8443 2.00000 105 -7.8288 2.00000 106 -7.8069 2.00000 107 -7.7286 2.00000 108 -7.7263 2.00000 109 -7.7084 2.00000 110 -7.6667 2.00000 111 -7.6140 2.00000 112 -7.4718 2.00000 113 -7.4120 2.00000 114 -7.2499 2.00000 115 -7.0455 2.00000 116 -6.8738 2.00000 117 -6.8290 2.00000 118 -6.7561 2.00000 119 -6.7115 2.00000 120 -6.6810 2.00000 121 -6.6588 2.00000 122 -6.6384 2.00000 123 -6.4190 2.00000 124 -6.4101 2.00000 125 -6.2809 2.00000 126 -6.2566 2.00000 127 -6.2054 2.00000 128 -6.1813 2.00000 129 -6.1633 2.00000 130 -6.0246 2.00000 131 -5.9834 2.00000 132 -5.9530 2.00000 133 -5.3597 2.00000 134 -5.2777 2.00000 135 -5.2777 2.00000 136 -5.1670 2.00000 137 -4.9821 2.00000 138 -4.9313 2.00000 139 -4.7755 2.00000 140 -4.6726 2.00000 141 -4.4396 2.00000 142 -4.4128 2.00000 143 -4.3362 2.00000 144 -4.2099 2.00000 145 -4.1922 2.00000 146 -4.0695 2.00000 147 -3.8463 2.00000 148 -3.8252 2.00000 149 -3.7234 2.00000 150 -3.7070 2.00000 151 -3.6132 2.00000 152 -3.5813 2.00000 153 -3.4754 2.00000 154 -3.3563 2.00000 155 -2.3782 2.00000 156 -2.3224 2.00000 157 -2.1380 2.00000 158 -2.0400 2.00000 159 -1.8515 1.99942 160 -1.8213 1.99036 161 -1.6519 0.02762 162 -0.4554 0.00000 163 -0.0627 0.00000 164 0.2402 0.00000 165 0.8146 0.00000 166 1.1322 0.00000 167 1.4049 0.00000 168 1.7566 0.00000 169 1.8676 0.00000 170 1.9256 0.00000 171 1.9584 0.00000 172 2.1489 0.00000 173 2.4075 0.00000 174 2.4984 0.00000 175 2.6901 0.00000 176 2.7037 0.00000 177 2.8128 0.00000 178 2.8883 0.00000 179 2.9447 0.00000 180 2.9609 0.00000 181 2.9637 0.00000 182 3.0585 0.00000 183 3.1160 0.00000 184 3.2210 0.00000 185 3.2431 0.00000 186 3.4798 0.00000 187 3.4893 0.00000 188 3.6943 0.00000 189 3.7413 0.00000 190 3.7554 0.00000 191 3.8406 0.00000 192 3.9228 0.00000 193 4.0328 0.00000 194 4.1239 0.00000 195 4.1920 0.00000 196 4.1970 0.00000 197 4.3092 0.00000 198 4.3856 0.00000 199 4.4623 0.00000 200 4.4910 0.00000 201 4.6619 0.00000 202 4.8179 0.00000 203 4.8738 0.00000 204 4.9805 0.00000 205 5.0983 0.00000 206 5.1897 0.00000 207 5.2291 0.00000 208 5.2373 0.00000 209 5.2881 0.00000 210 5.3144 0.00000 211 5.3951 0.00000 212 5.4109 0.00000 213 5.5138 0.00000 214 5.5674 0.00000 215 5.6328 0.00000 216 5.6508 0.00000 217 5.7096 0.00000 218 5.7722 0.00000 219 5.8016 0.00000 220 5.8688 0.00000 221 5.9246 0.00000 222 5.9316 0.00000 223 5.9727 0.00000 224 6.0222 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5107 2.00000 2 -28.5018 2.00000 3 -26.4585 2.00000 4 -26.4539 2.00000 5 -25.7502 2.00000 6 -25.7081 2.00000 7 -25.5588 2.00000 8 -25.5271 2.00000 9 -25.4185 2.00000 10 -25.3185 2.00000 11 -25.1198 2.00000 12 -25.1138 2.00000 13 -24.6946 2.00000 14 -24.6832 2.00000 15 -24.4261 2.00000 16 -24.4137 2.00000 17 -24.3454 2.00000 18 -24.3345 2.00000 19 -24.2126 2.00000 20 -24.1748 2.00000 21 -24.1207 2.00000 22 -24.0352 2.00000 23 -23.2771 2.00000 24 -23.2647 2.00000 25 -23.1114 2.00000 26 -23.1103 2.00000 27 -22.1420 2.00000 28 -22.1410 2.00000 29 -21.7505 2.00000 30 -21.7487 2.00000 31 -21.4895 2.00000 32 -21.4474 2.00000 33 -21.1852 2.00000 34 -21.1357 2.00000 35 -20.2674 2.00000 36 -20.2298 2.00000 37 -20.2073 2.00000 38 -20.1964 2.00000 39 -19.9832 2.00000 40 -19.9502 2.00000 41 -14.8225 2.00000 42 -14.6437 2.00000 43 -14.3100 2.00000 44 -14.2997 2.00000 45 -13.8842 2.00000 46 -13.8025 2.00000 47 -13.3456 2.00000 48 -13.3319 2.00000 49 -13.1212 2.00000 50 -13.0528 2.00000 51 -12.9405 2.00000 52 -12.9022 2.00000 53 -12.6919 2.00000 54 -12.5489 2.00000 55 -12.0076 2.00000 56 -11.9431 2.00000 57 -11.5953 2.00000 58 -11.5254 2.00000 59 -11.4620 2.00000 60 -11.3233 2.00000 61 -11.2680 2.00000 62 -11.1968 2.00000 63 -10.9444 2.00000 64 -10.8538 2.00000 65 -10.7547 2.00000 66 -10.7237 2.00000 67 -10.6993 2.00000 68 -10.6909 2.00000 69 -10.6146 2.00000 70 -10.5723 2.00000 71 -10.3277 2.00000 72 -10.2146 2.00000 73 -10.1586 2.00000 74 -10.0689 2.00000 75 -10.0564 2.00000 76 -10.0029 2.00000 77 -9.9200 2.00000 78 -9.8988 2.00000 79 -9.7285 2.00000 80 -9.7117 2.00000 81 -9.6790 2.00000 82 -9.6332 2.00000 83 -9.4672 2.00000 84 -9.3631 2.00000 85 -9.0561 2.00000 86 -8.8710 2.00000 87 -8.7755 2.00000 88 -8.7322 2.00000 89 -8.5614 2.00000 90 -8.5028 2.00000 91 -8.4643 2.00000 92 -8.4613 2.00000 93 -8.3331 2.00000 94 -8.3023 2.00000 95 -8.1870 2.00000 96 -8.1303 2.00000 97 -8.0911 2.00000 98 -8.0857 2.00000 99 -8.0540 2.00000 100 -8.0319 2.00000 101 -8.0222 2.00000 102 -7.9897 2.00000 103 -7.9401 2.00000 104 -7.8808 2.00000 105 -7.8079 2.00000 106 -7.7726 2.00000 107 -7.7185 2.00000 108 -7.6651 2.00000 109 -7.6379 2.00000 110 -7.6247 2.00000 111 -7.6209 2.00000 112 -7.4495 2.00000 113 -7.4240 2.00000 114 -7.4047 2.00000 115 -6.9868 2.00000 116 -6.9509 2.00000 117 -6.8211 2.00000 118 -6.7878 2.00000 119 -6.7240 2.00000 120 -6.7151 2.00000 121 -6.6137 2.00000 122 -6.5679 2.00000 123 -6.3775 2.00000 124 -6.3372 2.00000 125 -6.3005 2.00000 126 -6.2808 2.00000 127 -6.2175 2.00000 128 -6.1842 2.00000 129 -6.1600 2.00000 130 -6.1185 2.00000 131 -6.0783 2.00000 132 -6.0298 2.00000 133 -5.3493 2.00000 134 -5.3144 2.00000 135 -5.2664 2.00000 136 -5.1823 2.00000 137 -4.9625 2.00000 138 -4.9301 2.00000 139 -4.7631 2.00000 140 -4.7159 2.00000 141 -4.4271 2.00000 142 -4.4259 2.00000 143 -4.2825 2.00000 144 -4.2331 2.00000 145 -4.1921 2.00000 146 -4.1444 2.00000 147 -3.8594 2.00000 148 -3.8514 2.00000 149 -3.6924 2.00000 150 -3.6844 2.00000 151 -3.6141 2.00000 152 -3.6076 2.00000 153 -3.4340 2.00000 154 -3.3754 2.00000 155 -2.3517 2.00000 156 -2.3254 2.00000 157 -2.1099 2.00000 158 -2.0615 2.00000 159 -1.8511 1.99940 160 -1.8365 1.99745 161 -1.2968 0.00000 162 -0.5631 0.00000 163 0.2403 0.00000 164 0.2462 0.00000 165 0.6011 0.00000 166 1.0264 0.00000 167 1.3980 0.00000 168 1.5212 0.00000 169 1.7242 0.00000 170 1.8085 0.00000 171 2.1172 0.00000 172 2.2594 0.00000 173 2.4199 0.00000 174 2.4453 0.00000 175 2.5656 0.00000 176 2.6804 0.00000 177 2.7170 0.00000 178 2.9001 0.00000 179 3.0153 0.00000 180 3.0686 0.00000 181 3.1151 0.00000 182 3.1272 0.00000 183 3.2806 0.00000 184 3.3130 0.00000 185 3.3382 0.00000 186 3.4194 0.00000 187 3.4798 0.00000 188 3.6747 0.00000 189 3.7339 0.00000 190 3.7663 0.00000 191 3.8723 0.00000 192 4.0351 0.00000 193 4.0796 0.00000 194 4.1624 0.00000 195 4.1647 0.00000 196 4.3744 0.00000 197 4.4436 0.00000 198 4.5187 0.00000 199 4.5417 0.00000 200 4.6245 0.00000 201 4.7467 0.00000 202 4.7663 0.00000 203 4.8391 0.00000 204 4.9117 0.00000 205 4.9149 0.00000 206 5.0008 0.00000 207 5.0820 0.00000 208 5.1455 0.00000 209 5.2093 0.00000 210 5.3723 0.00000 211 5.3810 0.00000 212 5.4553 0.00000 213 5.4775 0.00000 214 5.5244 0.00000 215 5.5974 0.00000 216 5.6071 0.00000 217 5.6724 0.00000 218 5.7741 0.00000 219 5.7793 0.00000 220 5.8154 0.00000 221 5.8827 0.00000 222 5.9193 0.00000 223 5.9885 0.00000 224 6.0143 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5085 2.00000 2 -28.5085 2.00000 3 -26.4565 2.00000 4 -26.4565 2.00000 5 -25.7200 2.00000 6 -25.7200 2.00000 7 -25.5917 2.00000 8 -25.5917 2.00000 9 -25.2910 2.00000 10 -25.2910 2.00000 11 -25.1408 2.00000 12 -25.1408 2.00000 13 -24.6372 2.00000 14 -24.6372 2.00000 15 -24.3558 2.00000 16 -24.3558 2.00000 17 -24.3408 2.00000 18 -24.3408 2.00000 19 -24.3221 2.00000 20 -24.3221 2.00000 21 -24.0882 2.00000 22 -24.0882 2.00000 23 -23.2704 2.00000 24 -23.2704 2.00000 25 -23.1108 2.00000 26 -23.1108 2.00000 27 -22.1440 2.00000 28 -22.1440 2.00000 29 -21.7192 2.00000 30 -21.7192 2.00000 31 -21.4915 2.00000 32 -21.4915 2.00000 33 -21.1713 2.00000 34 -21.1713 2.00000 35 -20.2477 2.00000 36 -20.2477 2.00000 37 -20.1900 2.00000 38 -20.1900 2.00000 39 -19.9731 2.00000 40 -19.9731 2.00000 41 -14.6894 2.00000 42 -14.6894 2.00000 43 -14.3057 2.00000 44 -14.3057 2.00000 45 -13.6323 2.00000 46 -13.6323 2.00000 47 -13.4652 2.00000 48 -13.4652 2.00000 49 -13.0264 2.00000 50 -13.0264 2.00000 51 -12.8920 2.00000 52 -12.8920 2.00000 53 -12.7459 2.00000 54 -12.7459 2.00000 55 -11.9232 2.00000 56 -11.9232 2.00000 57 -11.6314 2.00000 58 -11.6314 2.00000 59 -11.4902 2.00000 60 -11.4902 2.00000 61 -11.3233 2.00000 62 -11.3233 2.00000 63 -10.8662 2.00000 64 -10.8662 2.00000 65 -10.7670 2.00000 66 -10.7670 2.00000 67 -10.6989 2.00000 68 -10.6989 2.00000 69 -10.6591 2.00000 70 -10.6591 2.00000 71 -10.2957 2.00000 72 -10.2957 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -9.9452 2.00000 76 -9.9452 2.00000 77 -9.8688 2.00000 78 -9.8688 2.00000 79 -9.7814 2.00000 80 -9.7814 2.00000 81 -9.6516 2.00000 82 -9.6516 2.00000 83 -9.4790 2.00000 84 -9.4790 2.00000 85 -8.9186 2.00000 86 -8.9186 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5333 2.00000 90 -8.5333 2.00000 91 -8.4471 2.00000 92 -8.4471 2.00000 93 -8.4141 2.00000 94 -8.4141 2.00000 95 -8.1573 2.00000 96 -8.1573 2.00000 97 -8.0588 2.00000 98 -8.0588 2.00000 99 -8.0346 2.00000 100 -8.0346 2.00000 101 -7.9465 2.00000 102 -7.9465 2.00000 103 -7.8628 2.00000 104 -7.8628 2.00000 105 -7.7779 2.00000 106 -7.7779 2.00000 107 -7.7266 2.00000 108 -7.7266 2.00000 109 -7.6407 2.00000 110 -7.6407 2.00000 111 -7.4755 2.00000 112 -7.4755 2.00000 113 -7.3988 2.00000 114 -7.3988 2.00000 115 -7.0178 2.00000 116 -7.0178 2.00000 117 -6.8111 2.00000 118 -6.8111 2.00000 119 -6.7636 2.00000 120 -6.7636 2.00000 121 -6.5887 2.00000 122 -6.5887 2.00000 123 -6.3687 2.00000 124 -6.3687 2.00000 125 -6.2684 2.00000 126 -6.2684 2.00000 127 -6.1892 2.00000 128 -6.1892 2.00000 129 -6.0699 2.00000 130 -6.0699 2.00000 131 -6.0028 2.00000 132 -6.0028 2.00000 133 -5.3006 2.00000 134 -5.3006 2.00000 135 -5.2099 2.00000 136 -5.2099 2.00000 137 -4.9676 2.00000 138 -4.9676 2.00000 139 -4.7206 2.00000 140 -4.7206 2.00000 141 -4.4127 2.00000 142 -4.4127 2.00000 143 -4.2515 2.00000 144 -4.2515 2.00000 145 -4.1780 2.00000 146 -4.1780 2.00000 147 -3.8500 2.00000 148 -3.8500 2.00000 149 -3.6829 2.00000 150 -3.6829 2.00000 151 -3.6308 2.00000 152 -3.6308 2.00000 153 -3.4071 2.00000 154 -3.4071 2.00000 155 -2.3427 2.00000 156 -2.3427 2.00000 157 -2.0885 2.00000 158 -2.0885 2.00000 159 -1.8416 1.99844 160 -1.8416 1.99844 161 -1.2359 0.00000 162 -1.2359 0.00000 163 0.3247 0.00000 164 0.3247 0.00000 165 1.1471 0.00000 166 1.1471 0.00000 167 1.3997 0.00000 168 1.3997 0.00000 169 1.7911 0.00000 170 1.7911 0.00000 171 2.0415 0.00000 172 2.0415 0.00000 173 2.4228 0.00000 174 2.4228 0.00000 175 2.6254 0.00000 176 2.6254 0.00000 177 2.8727 0.00000 178 2.8727 0.00000 179 3.0053 0.00000 180 3.0053 0.00000 181 3.0846 0.00000 182 3.0846 0.00000 183 3.2470 0.00000 184 3.2470 0.00000 185 3.2838 0.00000 186 3.2838 0.00000 187 3.5391 0.00000 188 3.5391 0.00000 189 3.7243 0.00000 190 3.7243 0.00000 191 3.9212 0.00000 192 3.9212 0.00000 193 4.2417 0.00000 194 4.2417 0.00000 195 4.3588 0.00000 196 4.3588 0.00000 197 4.4787 0.00000 198 4.4787 0.00000 199 4.5941 0.00000 200 4.5941 0.00000 201 4.7127 0.00000 202 4.7127 0.00000 203 4.8935 0.00000 204 4.8935 0.00000 205 4.9447 0.00000 206 4.9447 0.00000 207 5.0855 0.00000 208 5.0855 0.00000 209 5.1537 0.00000 210 5.1537 0.00000 211 5.4157 0.00000 212 5.4157 0.00000 213 5.4920 0.00000 214 5.4920 0.00000 215 5.5481 0.00000 216 5.5481 0.00000 217 5.6373 0.00000 218 5.6373 0.00000 219 5.7475 0.00000 220 5.7475 0.00000 221 5.8220 0.00000 222 5.8220 0.00000 223 5.9128 0.00000 224 5.9128 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5066 2.00000 2 -28.5059 2.00000 3 -26.4564 2.00000 4 -26.4558 2.00000 5 -25.7116 2.00000 6 -25.7064 2.00000 7 -25.6167 2.00000 8 -25.6003 2.00000 9 -25.2957 2.00000 10 -25.2627 2.00000 11 -25.1970 2.00000 12 -25.1180 2.00000 13 -24.6997 2.00000 14 -24.6936 2.00000 15 -24.4226 2.00000 16 -24.4155 2.00000 17 -24.3405 2.00000 18 -24.3395 2.00000 19 -24.2041 2.00000 20 -24.1888 2.00000 21 -24.0915 2.00000 22 -24.0516 2.00000 23 -23.2778 2.00000 24 -23.2635 2.00000 25 -23.1124 2.00000 26 -23.1102 2.00000 27 -22.1437 2.00000 28 -22.1393 2.00000 29 -21.7578 2.00000 30 -21.7478 2.00000 31 -21.4757 2.00000 32 -21.4465 2.00000 33 -21.1890 2.00000 34 -21.1401 2.00000 35 -20.2695 2.00000 36 -20.2306 2.00000 37 -20.2052 2.00000 38 -20.1958 2.00000 39 -19.9885 2.00000 40 -19.9446 2.00000 41 -14.7698 2.00000 42 -14.7346 2.00000 43 -14.3139 2.00000 44 -14.2978 2.00000 45 -13.7386 2.00000 46 -13.7375 2.00000 47 -13.4358 2.00000 48 -13.4219 2.00000 49 -13.1199 2.00000 50 -13.0880 2.00000 51 -12.9366 2.00000 52 -12.9328 2.00000 53 -12.7002 2.00000 54 -12.5612 2.00000 55 -11.8801 2.00000 56 -11.7734 2.00000 57 -11.6815 2.00000 58 -11.6501 2.00000 59 -11.4333 2.00000 60 -11.3545 2.00000 61 -11.3052 2.00000 62 -11.1285 2.00000 63 -10.9586 2.00000 64 -10.8478 2.00000 65 -10.7787 2.00000 66 -10.7279 2.00000 67 -10.7202 2.00000 68 -10.7057 2.00000 69 -10.6515 2.00000 70 -10.5425 2.00000 71 -10.2545 2.00000 72 -10.2217 2.00000 73 -10.1120 2.00000 74 -10.1106 2.00000 75 -10.0552 2.00000 76 -9.9692 2.00000 77 -9.9201 2.00000 78 -9.9020 2.00000 79 -9.7353 2.00000 80 -9.6989 2.00000 81 -9.6919 2.00000 82 -9.6099 2.00000 83 -9.4528 2.00000 84 -9.4289 2.00000 85 -8.9906 2.00000 86 -8.9558 2.00000 87 -8.8056 2.00000 88 -8.7343 2.00000 89 -8.5936 2.00000 90 -8.5478 2.00000 91 -8.4716 2.00000 92 -8.4520 2.00000 93 -8.3154 2.00000 94 -8.2970 2.00000 95 -8.1758 2.00000 96 -8.1541 2.00000 97 -8.1230 2.00000 98 -8.1183 2.00000 99 -8.0270 2.00000 100 -8.0071 2.00000 101 -7.9838 2.00000 102 -7.9593 2.00000 103 -7.8911 2.00000 104 -7.8462 2.00000 105 -7.8306 2.00000 106 -7.7836 2.00000 107 -7.7229 2.00000 108 -7.6614 2.00000 109 -7.6546 2.00000 110 -7.6220 2.00000 111 -7.4897 2.00000 112 -7.4772 2.00000 113 -7.3856 2.00000 114 -7.3662 2.00000 115 -7.0942 2.00000 116 -6.9534 2.00000 117 -6.9140 2.00000 118 -6.8098 2.00000 119 -6.7790 2.00000 120 -6.6486 2.00000 121 -6.5888 2.00000 122 -6.5785 2.00000 123 -6.3863 2.00000 124 -6.3698 2.00000 125 -6.3178 2.00000 126 -6.2180 2.00000 127 -6.2086 2.00000 128 -6.1894 2.00000 129 -6.1549 2.00000 130 -6.1159 2.00000 131 -6.0582 2.00000 132 -6.0508 2.00000 133 -5.3660 2.00000 134 -5.2962 2.00000 135 -5.2701 2.00000 136 -5.1477 2.00000 137 -4.9662 2.00000 138 -4.9087 2.00000 139 -4.7652 2.00000 140 -4.7559 2.00000 141 -4.4658 2.00000 142 -4.3546 2.00000 143 -4.3045 2.00000 144 -4.2501 2.00000 145 -4.1744 2.00000 146 -4.1430 2.00000 147 -3.8594 2.00000 148 -3.8458 2.00000 149 -3.7326 2.00000 150 -3.6517 2.00000 151 -3.6272 2.00000 152 -3.6230 2.00000 153 -3.4123 2.00000 154 -3.3756 2.00000 155 -2.3659 2.00000 156 -2.3194 2.00000 157 -2.1175 2.00000 158 -2.0503 2.00000 159 -1.8484 1.99921 160 -1.8341 1.99681 161 -1.0201 0.00000 162 -0.8878 0.00000 163 0.0986 0.00000 164 0.1263 0.00000 165 0.8118 0.00000 166 1.0229 0.00000 167 1.5346 0.00000 168 1.5499 0.00000 169 1.9170 0.00000 170 1.9613 0.00000 171 2.0224 0.00000 172 2.1610 0.00000 173 2.4664 0.00000 174 2.5148 0.00000 175 2.5981 0.00000 176 2.6707 0.00000 177 2.8048 0.00000 178 2.8286 0.00000 179 2.9464 0.00000 180 3.0703 0.00000 181 3.1394 0.00000 182 3.1407 0.00000 183 3.1636 0.00000 184 3.2310 0.00000 185 3.3006 0.00000 186 3.3588 0.00000 187 3.6202 0.00000 188 3.6394 0.00000 189 3.6580 0.00000 190 3.6735 0.00000 191 3.8145 0.00000 192 3.8325 0.00000 193 4.1149 0.00000 194 4.1218 0.00000 195 4.3016 0.00000 196 4.3096 0.00000 197 4.4157 0.00000 198 4.4344 0.00000 199 4.5956 0.00000 200 4.6619 0.00000 201 4.7481 0.00000 202 4.8262 0.00000 203 4.8364 0.00000 204 4.9265 0.00000 205 4.9418 0.00000 206 4.9804 0.00000 207 5.0439 0.00000 208 5.1522 0.00000 209 5.2022 0.00000 210 5.3393 0.00000 211 5.4017 0.00000 212 5.4232 0.00000 213 5.4725 0.00000 214 5.5365 0.00000 215 5.6155 0.00000 216 5.6234 0.00000 217 5.6912 0.00000 218 5.6930 0.00000 219 5.7439 0.00000 220 5.7562 0.00000 221 5.8503 0.00000 222 5.8595 0.00000 223 5.9490 0.00000 224 6.0138 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.960 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.916 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.351 0.002 -0.001 -0.005 -0.001 0.001 6.915 -0.001 0.002 10.348 -0.003 -0.010 10.350 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.026 -0.001 10.351 0.002 -0.002 14.570 0.003 -0.003 -0.011 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.000 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.000 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.011 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.045 0.017 -0.002 0.005 -0.003 0.010 0.020 -0.012 -0.015 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.008 -0.002 -0.001 -0.018 -0.045 0.001 0.011 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.017 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.020 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.012 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.000 -0.001 0.001 0.004 0.014 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.018 -0.005 0.008 0.002 0.001 -0.001 0.006 0.012 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289164 Edisp (eV): -5.30743 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78755.45932 79051.72087-85615.73102 -364.55578 399.98816 259.41175 Hartree 83507.54064 83811.96118-77866.52417 -171.37692 197.19031 165.84375 E(xc) -1470.37785 -1470.14855 -1473.73180 -0.90020 1.03631 0.61416 Local ************************159114.30458 495.99014 -556.51359 -410.42675 n-local -842.93887 -835.72087 -855.60156 -3.19756 1.09059 0.84699 augment 206.31545 209.49072 220.17386 2.55043 -2.65690 -0.85518 Kinetic 6055.94045 6088.20147 6267.54783 41.61280 -39.46929 -16.10851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72032 -6.53731 -5.80823 0.06427 -0.06719 -0.01620 ------------------------------------------------------------------------------------- Total 2.25161 -0.05874 -2.63187 0.18718 0.59841 -0.68998 in kB 1.94359 -0.05071 -2.27183 0.16157 0.51655 -0.59559 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.274E+01 0.146E+03 -.284E+01 -.220E+01 -.147E+03 -.609E+00 -.567E+00 0.154E+01 0.345E-03 0.265E-03 0.682E-03 0.342E+01 0.274E+01 0.146E+03 -.284E+01 -.220E+01 -.147E+03 -.609E+00 -.567E+00 0.154E+01 0.345E-03 0.265E-03 0.682E-03 0.448E+00 0.205E+00 -.277E+03 -.648E+00 -.722E+00 0.276E+03 0.193E+00 0.575E+00 0.110E+01 0.119E-03 0.859E-06 -.171E-02 0.448E+00 0.205E+00 -.277E+03 -.648E+00 -.722E+00 0.276E+03 0.193E+00 0.575E+00 0.110E+01 0.119E-03 0.786E-06 -.171E-02 -.100E+02 -.729E+01 -.289E+03 0.850E+01 0.878E+01 0.284E+03 0.152E+01 -.167E+01 0.580E+01 -.746E-03 -.566E-04 0.168E-03 0.485E+01 0.110E+01 0.992E+03 -.637E+01 -.413E+01 -.998E+03 0.151E+01 0.294E+01 0.618E+01 -.650E-03 -.948E-03 -.105E-02 -.100E+02 -.729E+01 -.289E+03 0.850E+01 0.878E+01 0.284E+03 0.152E+01 -.167E+01 0.580E+01 -.747E-03 -.572E-04 0.168E-03 0.485E+01 0.110E+01 0.992E+03 -.637E+01 -.413E+01 -.998E+03 0.151E+01 0.294E+01 0.618E+01 -.650E-03 -.948E-03 -.105E-02 -.186E+03 0.107E+03 -.175E+03 0.221E+03 -.128E+03 0.164E+03 -.350E+02 0.216E+02 0.106E+02 0.187E-02 -.128E-03 0.289E-02 0.215E+03 -.145E+03 0.113E+04 -.249E+03 0.171E+03 -.115E+04 0.339E+02 -.258E+02 0.180E+02 -.372E-02 -.685E-02 -.185E-02 -.186E+03 0.107E+03 -.175E+03 0.221E+03 -.128E+03 0.164E+03 -.350E+02 0.216E+02 0.106E+02 0.187E-02 -.126E-03 0.289E-02 0.215E+03 -.145E+03 0.113E+04 -.249E+03 0.171E+03 -.115E+04 0.339E+02 -.258E+02 0.180E+02 -.372E-02 -.685E-02 -.185E-02 -.266E+02 -.904E+02 -.851E+03 0.301E+02 0.101E+03 0.881E+03 -.348E+01 -.109E+02 -.309E+02 0.348E-02 -.126E-02 0.102E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.286E+01 0.422E+02 0.331E+02 -.123E-02 -.155E-02 0.378E-02 -.266E+02 -.904E+02 -.851E+03 0.301E+02 0.101E+03 0.881E+03 -.348E+01 -.109E+02 -.309E+02 0.348E-02 -.126E-02 0.102E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.286E+01 0.422E+02 0.331E+02 -.122E-02 -.155E-02 0.378E-02 0.121E+02 -.197E+03 0.455E+02 -.155E+02 0.237E+03 -.774E+02 0.340E+01 -.398E+02 0.319E+02 0.694E-03 0.364E-02 0.101E-01 0.610E+02 0.993E+02 0.480E+03 -.661E+02 -.113E+03 -.450E+03 0.500E+01 0.133E+02 -.295E+02 -.313E-02 -.263E-03 -.152E-02 0.121E+02 -.197E+03 0.455E+02 -.155E+02 0.237E+03 -.774E+02 0.340E+01 -.398E+02 0.319E+02 0.694E-03 0.364E-02 0.101E-01 0.610E+02 0.993E+02 0.480E+03 -.661E+02 -.113E+03 -.450E+03 0.500E+01 0.133E+02 -.295E+02 -.313E-02 -.263E-03 -.152E-02 0.173E+03 0.147E+03 -.254E+03 -.206E+03 -.174E+03 0.247E+03 0.338E+02 0.271E+02 0.635E+01 -.244E-03 -.858E-04 0.466E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.771E+01 0.759E-03 -.215E-03 -.132E-02 0.173E+03 0.147E+03 -.254E+03 -.206E+03 -.174E+03 0.247E+03 0.338E+02 0.271E+02 0.635E+01 -.244E-03 -.865E-04 0.466E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.771E+01 0.760E-03 -.214E-03 -.133E-02 -.900E+01 -.174E+02 0.204E+03 -.428E+01 0.142E+02 -.241E+03 0.132E+02 0.330E+01 0.364E+02 -.512E-02 -.429E-02 0.765E-02 0.154E+02 0.333E+02 0.591E+03 -.665E+01 -.446E+02 -.565E+03 -.876E+01 0.112E+02 -.265E+02 0.237E-02 -.631E-02 -.357E-02 -.900E+01 -.174E+02 0.204E+03 -.428E+01 0.142E+02 -.241E+03 0.132E+02 0.330E+01 0.364E+02 -.511E-02 -.429E-02 0.765E-02 0.154E+02 0.333E+02 0.591E+03 -.665E+01 -.446E+02 -.565E+03 -.876E+01 0.112E+02 -.265E+02 0.237E-02 -.631E-02 -.358E-02 -.392E+02 0.381E+02 0.872E+02 0.766E+02 -.447E+02 -.701E+02 -.374E+02 0.655E+01 -.171E+02 -.512E-02 0.119E-01 -.837E-03 0.472E+02 -.554E+02 0.746E+03 -.710E+02 0.629E+02 -.736E+03 0.237E+02 -.758E+01 -.103E+02 -.939E-03 -.222E-02 0.457E-02 -.392E+02 0.381E+02 0.872E+02 0.766E+02 -.447E+02 -.701E+02 -.374E+02 0.655E+01 -.171E+02 -.512E-02 0.119E-01 -.836E-03 0.472E+02 -.554E+02 0.746E+03 -.710E+02 0.629E+02 -.736E+03 0.237E+02 -.758E+01 -.103E+02 -.938E-03 -.222E-02 0.457E-02 0.562E+02 -.323E+02 0.169E+03 -.767E+02 0.423E+02 -.138E+03 0.205E+02 -.987E+01 -.310E+02 -.101E-02 -.738E-02 0.404E-02 -.583E+02 -.976E+01 0.518E+03 0.441E+02 -.377E+01 -.492E+03 0.141E+02 0.136E+02 -.257E+02 0.501E-02 -.205E-02 -.937E-03 0.562E+02 -.323E+02 0.169E+03 -.767E+02 0.423E+02 -.138E+03 0.205E+02 -.987E+01 -.310E+02 -.101E-02 -.738E-02 0.404E-02 -.583E+02 -.976E+01 0.518E+03 0.441E+02 -.377E+01 -.492E+03 0.141E+02 0.136E+02 -.257E+02 0.501E-02 -.205E-02 -.937E-03 0.536E+01 -.631E+01 -.746E+03 -.234E+02 0.718E+01 0.773E+03 0.181E+02 -.823E+00 -.274E+02 0.265E-02 -.632E-02 0.549E-04 0.247E+02 0.605E+01 -.108E+04 -.428E+02 0.117E+02 0.111E+04 0.182E+02 -.177E+02 -.282E+02 -.939E-03 -.123E-02 -.344E-02 0.536E+01 -.631E+01 -.746E+03 -.234E+02 0.718E+01 0.773E+03 0.181E+02 -.823E+00 -.274E+02 0.265E-02 -.632E-02 0.549E-04 0.247E+02 0.605E+01 -.108E+04 -.428E+02 0.117E+02 0.111E+04 0.182E+02 -.177E+02 -.282E+02 -.939E-03 -.123E-02 -.344E-02 0.215E+01 0.141E+00 -.791E+03 0.133E+02 0.189E+01 0.818E+03 -.155E+02 -.200E+01 -.269E+02 0.149E-02 0.328E-02 -.359E-02 -.312E+02 0.205E+02 -.108E+04 0.609E+02 -.998E+01 0.110E+04 -.298E+02 -.104E+02 -.248E+02 -.407E-02 0.752E-02 -.935E-02 0.215E+01 0.141E+00 -.791E+03 0.133E+02 0.189E+01 0.818E+03 -.155E+02 -.200E+01 -.269E+02 0.149E-02 0.328E-02 -.359E-02 -.312E+02 0.205E+02 -.108E+04 0.609E+02 -.998E+01 0.110E+04 -.298E+02 -.104E+02 -.248E+02 -.407E-02 0.752E-02 -.935E-02 -.305E+02 -.426E+02 -.110E+04 0.546E+02 0.535E+02 0.106E+04 -.242E+02 -.107E+02 0.334E+02 0.260E-02 0.271E-03 -.566E-02 0.682E+01 -.928E+01 -.404E+03 -.565E+01 0.228E+02 0.429E+03 -.137E+01 -.136E+02 -.247E+02 0.905E-02 0.567E-02 -.101E-02 -.305E+02 -.426E+02 -.110E+04 0.546E+02 0.535E+02 0.106E+04 -.242E+02 -.107E+02 0.334E+02 0.261E-02 0.271E-03 -.566E-02 0.682E+01 -.928E+01 -.404E+03 -.565E+01 0.228E+02 0.429E+03 -.137E+01 -.136E+02 -.247E+02 0.905E-02 0.567E-02 -.101E-02 0.120E+02 -.495E+02 -.272E+02 -.140E+02 0.556E+02 0.326E+02 0.202E+01 -.604E+01 -.536E+01 -.735E-04 -.993E-04 0.857E-03 0.153E+01 0.134E+02 0.175E+03 0.224E+00 -.164E+02 -.180E+03 -.175E+01 0.297E+01 0.475E+01 -.248E-04 -.108E-03 0.784E-04 0.120E+02 -.495E+02 -.272E+02 -.140E+02 0.556E+02 0.326E+02 0.202E+01 -.604E+01 -.536E+01 -.735E-04 -.991E-04 0.857E-03 0.153E+01 0.134E+02 0.175E+03 0.224E+00 -.164E+02 -.180E+03 -.175E+01 0.297E+01 0.475E+01 -.247E-04 -.108E-03 0.785E-04 -.495E+02 0.328E+02 -.287E+01 0.557E+02 -.375E+02 0.618E+01 -.613E+01 0.466E+01 -.323E+01 -.862E-05 -.134E-03 0.878E-03 0.402E+02 -.226E+02 0.131E+03 -.455E+02 0.276E+02 -.133E+03 0.531E+01 -.503E+01 0.197E+01 -.146E-03 0.799E-05 -.234E-03 -.495E+02 0.328E+02 -.287E+01 0.557E+02 -.375E+02 0.618E+01 -.613E+01 0.466E+01 -.323E+01 -.858E-05 -.134E-03 0.878E-03 0.402E+02 -.226E+02 0.131E+03 -.455E+02 0.276E+02 -.133E+03 0.531E+01 -.503E+01 0.197E+01 -.146E-03 0.787E-05 -.234E-03 0.540E+02 0.540E+02 0.455E+02 -.600E+02 -.594E+02 -.473E+02 0.601E+01 0.546E+01 0.183E+01 -.310E-03 0.480E-03 0.713E-03 -.362E+02 -.244E+02 0.114E+03 0.425E+02 0.283E+02 -.113E+03 -.622E+01 -.386E+01 -.425E+00 0.358E-04 0.142E-03 0.169E-03 0.540E+02 0.540E+02 0.455E+02 -.600E+02 -.594E+02 -.473E+02 0.601E+01 0.546E+01 0.183E+01 -.310E-03 0.480E-03 0.713E-03 -.362E+02 -.244E+02 0.114E+03 0.425E+02 0.283E+02 -.113E+03 -.622E+01 -.386E+01 -.425E+00 0.358E-04 0.142E-03 0.169E-03 0.287E+02 -.561E+02 0.266E+02 -.319E+02 0.633E+02 -.276E+02 0.320E+01 -.714E+01 0.107E+01 0.113E-03 -.328E-03 0.709E-03 -.951E+01 0.224E+02 0.190E+03 0.102E+02 -.278E+02 -.195E+03 -.671E+00 0.547E+01 0.460E+01 -.456E-04 -.188E-03 -.201E-03 0.287E+02 -.561E+02 0.266E+02 -.319E+02 0.633E+02 -.276E+02 0.320E+01 -.714E+01 0.107E+01 0.113E-03 -.328E-03 0.709E-03 -.951E+01 0.224E+02 0.190E+03 0.102E+02 -.278E+02 -.195E+03 -.671E+00 0.547E+01 0.460E+01 -.456E-04 -.188E-03 -.201E-03 -.676E+02 -.193E+02 0.730E+02 0.749E+02 0.205E+02 -.760E+02 -.728E+01 -.129E+01 0.300E+01 0.210E-03 -.149E-03 0.490E-03 -.124E+01 -.257E+01 0.160E+03 -.176E+01 0.306E+01 -.165E+03 0.309E+01 -.502E+00 0.446E+01 0.160E-03 -.198E-04 -.187E-03 -.676E+02 -.193E+02 0.730E+02 0.749E+02 0.205E+02 -.760E+02 -.728E+01 -.129E+01 0.300E+01 0.210E-03 -.149E-03 0.490E-03 -.124E+01 -.257E+01 0.160E+03 -.176E+01 0.306E+01 -.165E+03 0.309E+01 -.502E+00 0.446E+01 0.160E-03 -.198E-04 -.187E-03 0.307E+02 0.266E+02 0.831E+02 -.330E+02 -.307E+02 -.871E+02 0.228E+01 0.393E+01 0.398E+01 0.127E-04 -.779E-04 0.646E-03 -.600E+02 -.351E+02 0.113E+03 0.667E+02 0.391E+02 -.114E+03 -.678E+01 -.404E+01 0.152E+01 -.125E-03 -.407E-03 0.167E-03 0.307E+02 0.266E+02 0.831E+02 -.330E+02 -.307E+02 -.871E+02 0.228E+01 0.393E+01 0.398E+01 0.128E-04 -.779E-04 0.646E-03 -.600E+02 -.351E+02 0.113E+03 0.667E+02 0.391E+02 -.114E+03 -.678E+01 -.404E+01 0.152E+01 -.125E-03 -.407E-03 0.167E-03 0.335E+01 -.202E+02 -.408E+02 -.458E+01 0.244E+02 0.352E+02 0.121E+01 -.422E+01 0.557E+01 -.272E-04 0.936E-04 -.551E-03 0.167E+02 0.642E+02 -.151E+03 -.172E+02 -.715E+02 0.148E+03 0.535E+00 0.731E+01 0.225E+01 -.600E-04 -.110E-03 -.981E-03 0.335E+01 -.202E+02 -.408E+02 -.458E+01 0.244E+02 0.352E+02 0.121E+01 -.422E+01 0.557E+01 -.272E-04 0.937E-04 -.551E-03 0.167E+02 0.642E+02 -.151E+03 -.172E+02 -.715E+02 0.148E+03 0.535E+00 0.731E+01 0.225E+01 -.600E-04 -.110E-03 -.981E-03 -.502E+02 0.124E+02 -.103E+03 0.565E+02 -.162E+02 0.101E+03 -.626E+01 0.380E+01 0.138E+01 -.149E-03 -.454E-04 -.381E-03 -.482E+02 -.175E+02 -.144E+03 0.540E+02 0.197E+02 0.141E+03 -.594E+01 -.224E+01 0.340E+01 -.786E-04 0.832E-04 -.106E-02 -.502E+02 0.124E+02 -.103E+03 0.565E+02 -.162E+02 0.101E+03 -.626E+01 0.380E+01 0.138E+01 -.149E-03 -.453E-04 -.381E-03 -.482E+02 -.175E+02 -.144E+03 0.540E+02 0.197E+02 0.141E+03 -.594E+01 -.224E+01 0.340E+01 -.786E-04 0.831E-04 -.106E-02 0.437E+02 0.160E+02 -.106E+03 -.494E+02 -.199E+02 0.104E+03 0.570E+01 0.391E+01 0.161E+01 -.130E-03 -.289E-04 -.548E-03 0.644E+02 -.294E+02 -.167E+03 -.715E+02 0.327E+02 0.165E+03 0.713E+01 -.342E+01 0.157E+01 0.470E-03 0.523E-04 -.111E-02 0.437E+02 0.160E+02 -.106E+03 -.494E+02 -.199E+02 0.104E+03 0.570E+01 0.391E+01 0.161E+01 -.130E-03 -.290E-04 -.548E-03 0.644E+02 -.294E+02 -.167E+03 -.715E+02 0.327E+02 0.165E+03 0.713E+01 -.342E+01 0.157E+01 0.470E-03 0.523E-04 -.111E-02 -.373E+01 -.154E+02 -.503E+02 0.481E+01 0.194E+02 0.450E+02 -.109E+01 -.395E+01 0.519E+01 0.290E-04 0.320E-03 -.321E-03 -.392E+01 0.603E+02 -.140E+03 0.314E+01 -.673E+02 0.137E+03 0.755E+00 0.692E+01 0.318E+01 -.845E-04 0.607E-04 -.121E-02 -.373E+01 -.154E+02 -.503E+02 0.481E+01 0.194E+02 0.450E+02 -.109E+01 -.395E+01 0.519E+01 0.291E-04 0.320E-03 -.321E-03 -.392E+01 0.603E+02 -.140E+03 0.314E+01 -.673E+02 0.137E+03 0.755E+00 0.692E+01 0.318E+01 -.845E-04 0.609E-04 -.121E-02 0.676E+02 -.440E+02 -.213E+03 -.743E+02 0.483E+02 0.216E+03 0.679E+01 -.426E+01 -.250E+01 -.615E-04 -.151E-04 -.883E-03 0.374E+02 0.859E+01 -.689E+01 -.438E+02 -.995E+01 0.301E+01 0.655E+01 0.139E+01 0.390E+01 -.189E-03 -.809E-04 0.330E-04 0.676E+02 -.440E+02 -.213E+03 -.743E+02 0.483E+02 0.216E+03 0.679E+01 -.426E+01 -.250E+01 -.614E-04 -.151E-04 -.883E-03 0.374E+02 0.859E+01 -.689E+01 -.438E+02 -.995E+01 0.301E+01 0.655E+01 0.139E+01 0.390E+01 -.189E-03 -.808E-04 0.330E-04 -.216E+02 0.530E+02 -.244E+03 0.238E+02 -.588E+02 0.250E+03 -.214E+01 0.583E+01 -.580E+01 0.221E-03 -.109E-03 -.777E-03 -.323E+02 0.213E+02 -.581E+01 0.386E+02 -.239E+02 0.179E+01 -.629E+01 0.261E+01 0.397E+01 0.298E-03 0.172E-03 0.399E-03 -.216E+02 0.530E+02 -.244E+03 0.238E+02 -.588E+02 0.250E+03 -.214E+01 0.583E+01 -.580E+01 0.221E-03 -.109E-03 -.777E-03 -.323E+02 0.213E+02 -.581E+01 0.386E+02 -.239E+02 0.179E+01 -.629E+01 0.261E+01 0.397E+01 0.298E-03 0.172E-03 0.399E-03 ----------------------------------------------------------------------------------------------- 0.112E+02 0.410E+02 0.138E+03 0.398E-12 -.625E-12 -.880E-12 -.112E+02 -.410E+02 -.138E+03 0.717E-02 -.183E-01 0.840E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23296 -0.10156 15.11889 -0.023403 -0.009698 0.002481 3.37228 4.84874 15.11889 -0.023403 -0.009698 0.002481 6.98534 9.11485 21.20967 -0.011572 0.048722 -0.001450 3.38011 4.16455 21.20967 -0.011572 0.048722 -0.001450 3.23120 8.18838 18.98252 -0.011388 -0.180898 0.046350 3.80880 1.53415 12.62671 -0.007588 -0.095775 0.014903 6.83643 3.23808 18.98252 -0.011388 -0.180898 0.046350 0.20356 6.48444 12.62671 -0.007588 -0.095775 0.014903 0.87189 2.44990 18.74691 0.000208 0.000741 0.018619 6.31336 7.41790 12.31937 -0.011837 0.073694 -0.001256 4.47712 7.40020 18.74691 0.000208 0.000741 0.018619 2.70812 2.46761 12.31937 -0.011837 0.073694 -0.001256 3.34001 8.76596 20.43433 -0.025386 0.047597 0.051312 3.88930 0.37978 11.76841 0.020789 -0.031262 -0.071424 6.94525 3.81566 20.43433 -0.025386 0.047597 0.051312 0.28407 5.33008 11.76841 0.020789 -0.031262 -0.071424 3.07796 9.30309 18.07856 -0.005616 0.069582 -0.035237 3.57726 1.00579 14.09529 -0.022679 0.013594 0.020415 6.68320 4.35279 18.07856 -0.005616 0.069582 -0.035237 -0.02797 5.95609 14.09529 -0.022679 0.013594 0.020415 2.07431 7.25872 18.97996 0.075931 0.038495 0.000321 5.11369 2.30070 12.69556 0.019641 0.033561 0.017722 5.67955 2.30842 18.97996 0.075931 0.038495 0.000321 1.50846 7.25100 12.69556 0.019641 0.033561 0.017722 1.14552 0.65205 16.50282 -0.051974 0.060793 -0.009511 5.40326 8.82246 14.22610 -0.024125 -0.015593 -0.015906 4.75076 5.60234 16.50282 -0.051974 0.060793 -0.009511 1.79803 3.87216 14.22610 -0.024125 -0.015593 -0.015906 1.87549 5.19322 16.66296 -0.039680 -0.045160 0.027879 4.86026 4.63523 13.84071 -0.000574 -0.081294 -0.052569 5.48073 0.24292 16.66296 -0.039680 -0.045160 0.027879 1.25503 9.58552 13.84071 -0.000574 -0.081294 -0.052569 0.52592 7.73090 15.87672 0.028290 0.127509 0.110146 6.67295 1.91454 14.65438 -0.064737 0.086547 -0.181773 4.13115 2.78060 15.87672 0.028290 0.127509 0.110146 3.06772 6.86483 14.65438 -0.064737 0.086547 -0.181773 1.26770 0.60533 20.61537 0.081913 0.027825 0.035842 1.31659 7.89480 21.96779 0.058647 -0.002706 -0.094875 4.87293 5.55562 20.61537 0.081913 0.027825 0.035842 4.92183 2.94451 21.96779 0.058647 -0.002706 -0.094875 1.78256 5.45082 20.78895 -0.019255 0.023049 -0.010649 1.92542 2.86639 22.08164 -0.088318 0.138312 -0.045710 5.38779 0.50053 20.78895 -0.019255 0.023049 -0.010649 5.53065 7.81669 22.08164 -0.088318 0.138312 -0.045710 3.47630 5.09410 23.13121 -0.090040 0.102910 -0.009339 3.29458 3.29885 19.42322 -0.189134 -0.033875 -0.069446 7.08154 0.14381 23.13121 -0.090040 0.102910 -0.009339 6.89982 8.24915 19.42322 -0.189134 -0.033875 -0.069446 0.92240 1.34693 17.14806 0.023968 -0.022378 -0.000708 5.71855 8.29871 13.38553 0.007779 -0.005324 0.009511 4.52763 6.29722 17.14806 0.023968 -0.022378 -0.000708 2.11332 3.34842 13.38553 0.007779 -0.005324 0.009511 1.85712 0.11912 16.90136 0.050546 -0.033348 0.057489 4.71146 9.48705 13.95654 0.009127 -0.015071 0.006776 5.46236 5.06941 16.90136 0.050546 -0.033348 0.057489 1.10623 4.53675 13.95654 0.009127 -0.015071 0.006776 1.15862 4.56781 16.44435 0.064272 0.049737 -0.023868 5.71477 5.15020 13.89207 0.033299 0.006070 -0.012416 4.76386 9.51810 16.44435 0.064272 0.049737 -0.023868 2.10954 0.19990 13.89207 0.033299 0.006070 -0.012416 1.45741 6.07823 16.52066 0.011179 -0.003929 0.015587 4.96903 3.86175 13.20767 -0.002677 0.075770 0.064908 5.06265 1.12794 16.52066 0.011179 -0.003929 0.015587 1.36380 8.81205 13.20767 -0.002677 0.075770 0.064908 1.42538 7.88583 15.50255 0.009805 -0.014831 -0.015405 6.07535 2.02419 13.79572 0.068669 -0.027598 0.127931 5.03061 2.93554 15.50255 0.009805 -0.014831 -0.015405 2.47011 6.97449 13.79572 0.068669 -0.027598 0.127931 0.16477 7.05725 15.17692 -0.034868 -0.109818 -0.093457 0.29009 2.40985 14.45790 -0.019894 -0.035060 0.012555 3.77001 2.10695 15.17692 -0.034868 -0.109818 -0.093457 3.89532 7.36015 14.45790 -0.019894 -0.035060 0.012555 1.10384 1.20263 19.81878 -0.023188 -0.013073 -0.014964 1.25444 6.95042 21.66468 0.015064 0.030015 0.035129 4.70907 6.15292 19.81878 -0.023188 -0.013073 -0.014964 4.85967 2.00013 21.66468 0.015064 0.030015 0.035129 2.10384 0.09596 20.41902 -0.051900 0.011221 -0.004278 2.14245 8.19666 21.47926 -0.077164 -0.028125 0.077585 5.70908 5.04625 20.41902 -0.051900 0.011221 -0.004278 5.74769 3.24637 21.47926 -0.077164 -0.028125 0.077585 0.97732 4.89564 20.55143 0.017463 0.019410 0.002128 1.05455 3.27696 21.88245 0.061363 -0.129407 -0.059211 4.58256 -0.05466 20.55143 0.017463 0.019410 0.002128 4.65979 8.22725 21.88245 0.061363 -0.129407 -0.059211 1.94332 6.06329 19.98898 0.013497 -0.008478 -0.016044 1.81622 1.97472 21.65516 -0.013958 -0.093244 -0.026582 5.54856 1.11300 19.98898 0.013497 -0.008478 -0.016044 5.42145 6.92501 21.65516 -0.013958 -0.093244 -0.026582 2.68423 5.56806 23.44169 0.080108 -0.016523 -0.011329 2.46068 3.11348 18.91994 0.126464 0.031304 0.058547 6.28946 0.61777 23.44169 0.080108 -0.016523 -0.011329 6.06591 8.06377 18.91994 0.126464 0.031304 0.058547 0.09012 -0.51563 23.81004 0.008925 -0.054638 0.076906 0.47286 7.91759 18.92164 0.024011 -0.009351 -0.013636 3.69536 4.43467 23.81004 0.008925 -0.054638 0.076906 4.07809 2.96729 18.92164 0.024011 -0.009351 -0.013636 ----------------------------------------------------------------------------------- total drift: 0.003093 0.001583 0.000482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6819204809 eV energy without entropy= -504.6809832854 energy(sigma->0) = -504.68145188 d Force = 0.6202714E-03[-0.180E-03, 0.142E-02] d Energy = 0.6673784E-03-0.471E-04 d Force = 0.5952443E+01[ 0.600E+01, 0.591E+01] d Ewald = 0.5952518E+01-0.746E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3031345E-04 (-0.1934628E+00) number of electron 320.0000000 magnetization augmentation part 24.2889673 magnetization free energy = -0.499374451830E+03 energy without entropy= -0.499373656112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3510840E-02 (-0.3772798E-02) number of electron 320.0000000 magnetization augmentation part 24.2894897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 0.9944 free energy = -0.499377962670E+03 energy without entropy= -0.499377228928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1825299E-03 (-0.5477208E-04) number of electron 320.0000000 magnetization augmentation part 24.2895727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 1.0217 1.9012 free energy = -0.499377780140E+03 energy without entropy= -0.499377065177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2508978E-04 (-0.4185408E-04) number of electron 320.0000000 magnetization augmentation part 24.2896168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.2020 1.0131 1.0131 free energy = -0.499377755050E+03 energy without entropy= -0.499377055281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6254406E-05 (-0.7273145E-05) number of electron 320.0000000 magnetization augmentation part 24.2896168 magnetization free energy = -0.499377761305E+03 energy without entropy= -0.499377059101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5559 2 -41.5559 3 -44.6703 4 -44.6703 5-100.0782 6 -95.9317 7-100.0782 8 -95.9317 9 -79.8551 10 -75.5943 11 -79.8551 12 -75.5943 13 -80.1500 14 -75.1853 15 -80.1500 16 -75.1853 17 -79.4189 18 -76.0754 19 -79.4189 20 -76.0754 21 -79.7402 22 -75.8714 23 -79.7402 24 -75.8714 25 -78.5075 26 -77.0041 27 -78.5075 28 -77.0041 29 -78.3916 30 -76.5757 31 -78.3916 32 -76.5757 33 -77.5122 34 -77.2108 35 -77.5122 36 -77.2108 37 -80.8007 38 -80.7707 39 -80.8007 40 -80.7707 41 -80.6898 42 -80.8382 43 -80.6898 44 -80.8382 45 -81.7446 46 -79.9553 47 -81.7446 48 -79.9553 49 -42.4373 50 -39.3661 51 -42.4373 52 -39.3661 53 -42.3198 54 -40.3447 55 -42.3198 56 -40.3447 57 -42.2848 58 -39.8149 59 -42.2848 60 -39.8149 61 -41.8216 62 -39.6436 63 -41.8216 64 -39.6436 65 -41.3144 66 -39.5401 67 -41.3144 68 -39.5401 69 -40.0228 70 -40.9338 71 -40.0228 72 -40.9338 73 -43.7388 74 -44.2589 75 -43.7388 76 -44.2589 77 -44.1278 78 -44.0396 79 -44.1278 80 -44.0396 81 -43.8898 82 -44.6409 83 -43.8898 84 -44.6409 85 -43.4948 86 -44.1315 87 -43.4948 88 -44.1315 89 -45.6112 90 -43.2849 91 -45.6112 92 -43.2849 93 -45.5614 94 -43.2752 95 -45.5614 96 -43.2752 E-fermi : -1.7279 XC(G=0): -4.2624 alpha+bet : -3.1374 Fermi energy: -1.7279309041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5207 2.00000 2 -28.5028 2.00000 3 -26.4602 2.00000 4 -26.4509 2.00000 5 -25.7701 2.00000 6 -25.6828 2.00000 7 -25.5746 2.00000 8 -25.5106 2.00000 9 -25.4733 2.00000 10 -25.2760 2.00000 11 -25.1144 2.00000 12 -25.1044 2.00000 13 -24.6466 2.00000 14 -24.6423 2.00000 15 -24.3709 2.00000 16 -24.3569 2.00000 17 -24.3517 2.00000 18 -24.3297 2.00000 19 -24.3263 2.00000 20 -24.3204 2.00000 21 -24.1544 2.00000 22 -24.0384 2.00000 23 -23.2836 2.00000 24 -23.2597 2.00000 25 -23.1057 2.00000 26 -23.1037 2.00000 27 -22.1393 2.00000 28 -22.1372 2.00000 29 -21.7285 2.00000 30 -21.7192 2.00000 31 -21.5340 2.00000 32 -21.4503 2.00000 33 -21.2261 2.00000 34 -21.1208 2.00000 35 -20.2836 2.00000 36 -20.2193 2.00000 37 -20.2061 2.00000 38 -20.1733 2.00000 39 -20.0081 2.00000 40 -19.9420 2.00000 41 -14.8452 2.00000 42 -14.4355 2.00000 43 -14.3108 2.00000 44 -14.2923 2.00000 45 -13.8803 2.00000 46 -13.7574 2.00000 47 -13.4662 2.00000 48 -13.2467 2.00000 49 -13.0400 2.00000 50 -12.9907 2.00000 51 -12.9447 2.00000 52 -12.8532 2.00000 53 -12.7409 2.00000 54 -12.6298 2.00000 55 -12.1055 2.00000 56 -11.8883 2.00000 57 -11.7330 2.00000 58 -11.6214 2.00000 59 -11.5754 2.00000 60 -11.3930 2.00000 61 -11.3416 2.00000 62 -11.2062 2.00000 63 -10.9838 2.00000 64 -10.8317 2.00000 65 -10.8074 2.00000 66 -10.7709 2.00000 67 -10.6896 2.00000 68 -10.6181 2.00000 69 -10.5803 2.00000 70 -10.5206 2.00000 71 -10.4471 2.00000 72 -10.2344 2.00000 73 -10.1752 2.00000 74 -10.0684 2.00000 75 -10.0635 2.00000 76 -9.9666 2.00000 77 -9.9071 2.00000 78 -9.7975 2.00000 79 -9.7802 2.00000 80 -9.7191 2.00000 81 -9.6615 2.00000 82 -9.6606 2.00000 83 -9.5322 2.00000 84 -9.4025 2.00000 85 -9.1065 2.00000 86 -8.8845 2.00000 87 -8.7066 2.00000 88 -8.6551 2.00000 89 -8.5543 2.00000 90 -8.4793 2.00000 91 -8.4646 2.00000 92 -8.4277 2.00000 93 -8.4259 2.00000 94 -8.3593 2.00000 95 -8.1912 2.00000 96 -8.1463 2.00000 97 -8.0952 2.00000 98 -8.0228 2.00000 99 -7.9907 2.00000 100 -7.9823 2.00000 101 -7.9727 2.00000 102 -7.9331 2.00000 103 -7.8727 2.00000 104 -7.8468 2.00000 105 -7.8327 2.00000 106 -7.8099 2.00000 107 -7.7307 2.00000 108 -7.7297 2.00000 109 -7.7095 2.00000 110 -7.6684 2.00000 111 -7.6146 2.00000 112 -7.4730 2.00000 113 -7.4129 2.00000 114 -7.2505 2.00000 115 -7.0465 2.00000 116 -6.8741 2.00000 117 -6.8319 2.00000 118 -6.7601 2.00000 119 -6.7142 2.00000 120 -6.6810 2.00000 121 -6.6585 2.00000 122 -6.6411 2.00000 123 -6.4204 2.00000 124 -6.4123 2.00000 125 -6.2856 2.00000 126 -6.2609 2.00000 127 -6.2070 2.00000 128 -6.1853 2.00000 129 -6.1652 2.00000 130 -6.0277 2.00000 131 -5.9871 2.00000 132 -5.9534 2.00000 133 -5.3624 2.00000 134 -5.2787 2.00000 135 -5.2742 2.00000 136 -5.1636 2.00000 137 -4.9804 2.00000 138 -4.9295 2.00000 139 -4.7750 2.00000 140 -4.6746 2.00000 141 -4.4397 2.00000 142 -4.4139 2.00000 143 -4.3374 2.00000 144 -4.2102 2.00000 145 -4.1932 2.00000 146 -4.0704 2.00000 147 -3.8453 2.00000 148 -3.8242 2.00000 149 -3.7263 2.00000 150 -3.7075 2.00000 151 -3.6151 2.00000 152 -3.5819 2.00000 153 -3.4787 2.00000 154 -3.3593 2.00000 155 -2.3788 2.00000 156 -2.3230 2.00000 157 -2.1390 2.00000 158 -2.0407 2.00000 159 -1.8531 1.99960 160 -1.8229 1.99279 161 -1.6457 0.02001 162 -0.4487 0.00000 163 -0.0613 0.00000 164 0.2481 0.00000 165 0.8265 0.00000 166 1.1379 0.00000 167 1.4033 0.00000 168 1.7651 0.00000 169 1.8717 0.00000 170 1.9268 0.00000 171 1.9586 0.00000 172 2.1505 0.00000 173 2.4075 0.00000 174 2.5013 0.00000 175 2.6862 0.00000 176 2.7064 0.00000 177 2.8120 0.00000 178 2.8912 0.00000 179 2.9490 0.00000 180 2.9580 0.00000 181 2.9606 0.00000 182 3.0616 0.00000 183 3.1123 0.00000 184 3.2226 0.00000 185 3.2414 0.00000 186 3.4833 0.00000 187 3.4876 0.00000 188 3.6965 0.00000 189 3.7475 0.00000 190 3.7558 0.00000 191 3.8383 0.00000 192 3.9225 0.00000 193 4.0372 0.00000 194 4.1216 0.00000 195 4.1930 0.00000 196 4.1959 0.00000 197 4.3100 0.00000 198 4.3896 0.00000 199 4.4665 0.00000 200 4.4973 0.00000 201 4.6631 0.00000 202 4.8254 0.00000 203 4.8734 0.00000 204 4.9836 0.00000 205 5.1026 0.00000 206 5.1915 0.00000 207 5.2329 0.00000 208 5.2389 0.00000 209 5.2935 0.00000 210 5.3140 0.00000 211 5.3987 0.00000 212 5.4099 0.00000 213 5.5156 0.00000 214 5.5688 0.00000 215 5.6347 0.00000 216 5.6512 0.00000 217 5.7101 0.00000 218 5.7747 0.00000 219 5.7975 0.00000 220 5.8688 0.00000 221 5.9273 0.00000 222 5.9332 0.00000 223 5.9760 0.00000 224 6.0105 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5140 2.00000 2 -28.5050 2.00000 3 -26.4575 2.00000 4 -26.4529 2.00000 5 -25.7520 2.00000 6 -25.7092 2.00000 7 -25.5611 2.00000 8 -25.5287 2.00000 9 -25.4254 2.00000 10 -25.3253 2.00000 11 -25.1237 2.00000 12 -25.1177 2.00000 13 -24.7041 2.00000 14 -24.6919 2.00000 15 -24.4262 2.00000 16 -24.4138 2.00000 17 -24.3453 2.00000 18 -24.3343 2.00000 19 -24.2190 2.00000 20 -24.1829 2.00000 21 -24.1235 2.00000 22 -24.0402 2.00000 23 -23.2786 2.00000 24 -23.2665 2.00000 25 -23.1054 2.00000 26 -23.1045 2.00000 27 -22.1361 2.00000 28 -22.1353 2.00000 29 -21.7562 2.00000 30 -21.7545 2.00000 31 -21.4887 2.00000 32 -21.4463 2.00000 33 -21.1912 2.00000 34 -21.1419 2.00000 35 -20.2668 2.00000 36 -20.2291 2.00000 37 -20.2065 2.00000 38 -20.1959 2.00000 39 -19.9865 2.00000 40 -19.9533 2.00000 41 -14.8275 2.00000 42 -14.6488 2.00000 43 -14.3081 2.00000 44 -14.2977 2.00000 45 -13.8907 2.00000 46 -13.8092 2.00000 47 -13.3493 2.00000 48 -13.3382 2.00000 49 -13.1270 2.00000 50 -13.0571 2.00000 51 -12.9349 2.00000 52 -12.9008 2.00000 53 -12.6973 2.00000 54 -12.5538 2.00000 55 -12.0115 2.00000 56 -11.9461 2.00000 57 -11.5978 2.00000 58 -11.5262 2.00000 59 -11.4661 2.00000 60 -11.3256 2.00000 61 -11.2695 2.00000 62 -11.2007 2.00000 63 -10.9451 2.00000 64 -10.8495 2.00000 65 -10.7575 2.00000 66 -10.7221 2.00000 67 -10.6988 2.00000 68 -10.6937 2.00000 69 -10.6177 2.00000 70 -10.5726 2.00000 71 -10.3302 2.00000 72 -10.2179 2.00000 73 -10.1601 2.00000 74 -10.0717 2.00000 75 -10.0619 2.00000 76 -10.0073 2.00000 77 -9.9206 2.00000 78 -9.8990 2.00000 79 -9.7325 2.00000 80 -9.7118 2.00000 81 -9.6802 2.00000 82 -9.6367 2.00000 83 -9.4713 2.00000 84 -9.3669 2.00000 85 -9.0575 2.00000 86 -8.8757 2.00000 87 -8.7767 2.00000 88 -8.7367 2.00000 89 -8.5628 2.00000 90 -8.5077 2.00000 91 -8.4655 2.00000 92 -8.4608 2.00000 93 -8.3362 2.00000 94 -8.3050 2.00000 95 -8.1915 2.00000 96 -8.1344 2.00000 97 -8.0926 2.00000 98 -8.0882 2.00000 99 -8.0557 2.00000 100 -8.0340 2.00000 101 -8.0246 2.00000 102 -7.9907 2.00000 103 -7.9430 2.00000 104 -7.8830 2.00000 105 -7.8109 2.00000 106 -7.7752 2.00000 107 -7.7215 2.00000 108 -7.6677 2.00000 109 -7.6392 2.00000 110 -7.6260 2.00000 111 -7.6235 2.00000 112 -7.4494 2.00000 113 -7.4244 2.00000 114 -7.4058 2.00000 115 -6.9887 2.00000 116 -6.9527 2.00000 117 -6.8247 2.00000 118 -6.7920 2.00000 119 -6.7266 2.00000 120 -6.7167 2.00000 121 -6.6117 2.00000 122 -6.5667 2.00000 123 -6.3821 2.00000 124 -6.3421 2.00000 125 -6.3050 2.00000 126 -6.2835 2.00000 127 -6.2187 2.00000 128 -6.1857 2.00000 129 -6.1618 2.00000 130 -6.1209 2.00000 131 -6.0809 2.00000 132 -6.0315 2.00000 133 -5.3503 2.00000 134 -5.3149 2.00000 135 -5.2641 2.00000 136 -5.1796 2.00000 137 -4.9610 2.00000 138 -4.9286 2.00000 139 -4.7624 2.00000 140 -4.7166 2.00000 141 -4.4285 2.00000 142 -4.4270 2.00000 143 -4.2835 2.00000 144 -4.2337 2.00000 145 -4.1926 2.00000 146 -4.1451 2.00000 147 -3.8590 2.00000 148 -3.8507 2.00000 149 -3.6936 2.00000 150 -3.6865 2.00000 151 -3.6156 2.00000 152 -3.6086 2.00000 153 -3.4372 2.00000 154 -3.3785 2.00000 155 -2.3522 2.00000 156 -2.3260 2.00000 157 -2.1108 2.00000 158 -2.0622 2.00000 159 -1.8527 1.99958 160 -1.8381 1.99817 161 -1.2905 0.00000 162 -0.5573 0.00000 163 0.2485 0.00000 164 0.2491 0.00000 165 0.6093 0.00000 166 1.0309 0.00000 167 1.4072 0.00000 168 1.5231 0.00000 169 1.7273 0.00000 170 1.8092 0.00000 171 2.1184 0.00000 172 2.2597 0.00000 173 2.4221 0.00000 174 2.4451 0.00000 175 2.5647 0.00000 176 2.6816 0.00000 177 2.7176 0.00000 178 2.9012 0.00000 179 3.0128 0.00000 180 3.0674 0.00000 181 3.1133 0.00000 182 3.1209 0.00000 183 3.2807 0.00000 184 3.3141 0.00000 185 3.3394 0.00000 186 3.4219 0.00000 187 3.4828 0.00000 188 3.6803 0.00000 189 3.7344 0.00000 190 3.7668 0.00000 191 3.8743 0.00000 192 4.0343 0.00000 193 4.0849 0.00000 194 4.1664 0.00000 195 4.1695 0.00000 196 4.3739 0.00000 197 4.4465 0.00000 198 4.5187 0.00000 199 4.5456 0.00000 200 4.6226 0.00000 201 4.7509 0.00000 202 4.7691 0.00000 203 4.8419 0.00000 204 4.9131 0.00000 205 4.9193 0.00000 206 5.0034 0.00000 207 5.0853 0.00000 208 5.1471 0.00000 209 5.2166 0.00000 210 5.3764 0.00000 211 5.3816 0.00000 212 5.4564 0.00000 213 5.4811 0.00000 214 5.5245 0.00000 215 5.5999 0.00000 216 5.6120 0.00000 217 5.6759 0.00000 218 5.7716 0.00000 219 5.7803 0.00000 220 5.8147 0.00000 221 5.8804 0.00000 222 5.9191 0.00000 223 5.9909 0.00000 224 6.0166 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5118 2.00000 2 -28.5118 2.00000 3 -26.4555 2.00000 4 -26.4555 2.00000 5 -25.7207 2.00000 6 -25.7207 2.00000 7 -25.5958 2.00000 8 -25.5958 2.00000 9 -25.2956 2.00000 10 -25.2956 2.00000 11 -25.1454 2.00000 12 -25.1454 2.00000 13 -24.6437 2.00000 14 -24.6437 2.00000 15 -24.3628 2.00000 16 -24.3628 2.00000 17 -24.3408 2.00000 18 -24.3408 2.00000 19 -24.3265 2.00000 20 -24.3265 2.00000 21 -24.0905 2.00000 22 -24.0905 2.00000 23 -23.2720 2.00000 24 -23.2720 2.00000 25 -23.1048 2.00000 26 -23.1048 2.00000 27 -22.1382 2.00000 28 -22.1382 2.00000 29 -21.7255 2.00000 30 -21.7255 2.00000 31 -21.4898 2.00000 32 -21.4898 2.00000 33 -21.1775 2.00000 34 -21.1775 2.00000 35 -20.2477 2.00000 36 -20.2477 2.00000 37 -20.1884 2.00000 38 -20.1884 2.00000 39 -19.9764 2.00000 40 -19.9764 2.00000 41 -14.6947 2.00000 42 -14.6947 2.00000 43 -14.3037 2.00000 44 -14.3037 2.00000 45 -13.6391 2.00000 46 -13.6391 2.00000 47 -13.4699 2.00000 48 -13.4699 2.00000 49 -13.0244 2.00000 50 -13.0244 2.00000 51 -12.8992 2.00000 52 -12.8992 2.00000 53 -12.7480 2.00000 54 -12.7480 2.00000 55 -11.9277 2.00000 56 -11.9277 2.00000 57 -11.6325 2.00000 58 -11.6325 2.00000 59 -11.4941 2.00000 60 -11.4941 2.00000 61 -11.3241 2.00000 62 -11.3241 2.00000 63 -10.8662 2.00000 64 -10.8662 2.00000 65 -10.7656 2.00000 66 -10.7656 2.00000 67 -10.7003 2.00000 68 -10.7003 2.00000 69 -10.6600 2.00000 70 -10.6600 2.00000 71 -10.2985 2.00000 72 -10.2985 2.00000 73 -10.0902 2.00000 74 -10.0902 2.00000 75 -9.9467 2.00000 76 -9.9467 2.00000 77 -9.8727 2.00000 78 -9.8727 2.00000 79 -9.7862 2.00000 80 -9.7862 2.00000 81 -9.6511 2.00000 82 -9.6511 2.00000 83 -9.4830 2.00000 84 -9.4830 2.00000 85 -8.9202 2.00000 86 -8.9202 2.00000 87 -8.7068 2.00000 88 -8.7068 2.00000 89 -8.5351 2.00000 90 -8.5351 2.00000 91 -8.4503 2.00000 92 -8.4503 2.00000 93 -8.4150 2.00000 94 -8.4150 2.00000 95 -8.1602 2.00000 96 -8.1602 2.00000 97 -8.0613 2.00000 98 -8.0613 2.00000 99 -8.0367 2.00000 100 -8.0367 2.00000 101 -7.9481 2.00000 102 -7.9481 2.00000 103 -7.8670 2.00000 104 -7.8670 2.00000 105 -7.7809 2.00000 106 -7.7809 2.00000 107 -7.7293 2.00000 108 -7.7293 2.00000 109 -7.6412 2.00000 110 -7.6412 2.00000 111 -7.4767 2.00000 112 -7.4767 2.00000 113 -7.3998 2.00000 114 -7.3998 2.00000 115 -7.0186 2.00000 116 -7.0186 2.00000 117 -6.8133 2.00000 118 -6.8133 2.00000 119 -6.7657 2.00000 120 -6.7657 2.00000 121 -6.5901 2.00000 122 -6.5901 2.00000 123 -6.3704 2.00000 124 -6.3704 2.00000 125 -6.2740 2.00000 126 -6.2740 2.00000 127 -6.1909 2.00000 128 -6.1909 2.00000 129 -6.0710 2.00000 130 -6.0710 2.00000 131 -6.0064 2.00000 132 -6.0064 2.00000 133 -5.3023 2.00000 134 -5.3023 2.00000 135 -5.2062 2.00000 136 -5.2062 2.00000 137 -4.9662 2.00000 138 -4.9662 2.00000 139 -4.7213 2.00000 140 -4.7213 2.00000 141 -4.4132 2.00000 142 -4.4132 2.00000 143 -4.2523 2.00000 144 -4.2523 2.00000 145 -4.1789 2.00000 146 -4.1789 2.00000 147 -3.8492 2.00000 148 -3.8492 2.00000 149 -3.6850 2.00000 150 -3.6850 2.00000 151 -3.6316 2.00000 152 -3.6316 2.00000 153 -3.4102 2.00000 154 -3.4102 2.00000 155 -2.3433 2.00000 156 -2.3433 2.00000 157 -2.0893 2.00000 158 -2.0893 2.00000 159 -1.8433 1.99890 160 -1.8433 1.99890 161 -1.2292 0.00000 162 -1.2292 0.00000 163 0.3278 0.00000 164 0.3278 0.00000 165 1.1499 0.00000 166 1.1499 0.00000 167 1.4117 0.00000 168 1.4117 0.00000 169 1.7951 0.00000 170 1.7951 0.00000 171 2.0433 0.00000 172 2.0433 0.00000 173 2.4225 0.00000 174 2.4225 0.00000 175 2.6260 0.00000 176 2.6260 0.00000 177 2.8730 0.00000 178 2.8730 0.00000 179 3.0045 0.00000 180 3.0045 0.00000 181 3.0816 0.00000 182 3.0816 0.00000 183 3.2422 0.00000 184 3.2422 0.00000 185 3.2865 0.00000 186 3.2865 0.00000 187 3.5384 0.00000 188 3.5384 0.00000 189 3.7300 0.00000 190 3.7300 0.00000 191 3.9215 0.00000 192 3.9215 0.00000 193 4.2435 0.00000 194 4.2435 0.00000 195 4.3629 0.00000 196 4.3629 0.00000 197 4.4799 0.00000 198 4.4799 0.00000 199 4.5951 0.00000 200 4.5951 0.00000 201 4.7142 0.00000 202 4.7142 0.00000 203 4.8981 0.00000 204 4.8981 0.00000 205 4.9462 0.00000 206 4.9462 0.00000 207 5.0888 0.00000 208 5.0888 0.00000 209 5.1581 0.00000 210 5.1581 0.00000 211 5.4194 0.00000 212 5.4194 0.00000 213 5.4968 0.00000 214 5.4968 0.00000 215 5.5486 0.00000 216 5.5486 0.00000 217 5.6352 0.00000 218 5.6352 0.00000 219 5.7529 0.00000 220 5.7529 0.00000 221 5.8235 0.00000 222 5.8235 0.00000 223 5.9162 0.00000 224 5.9162 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5098 2.00000 2 -28.5092 2.00000 3 -26.4555 2.00000 4 -26.4548 2.00000 5 -25.7125 2.00000 6 -25.7062 2.00000 7 -25.6207 2.00000 8 -25.6057 2.00000 9 -25.3005 2.00000 10 -25.2666 2.00000 11 -25.2023 2.00000 12 -25.1222 2.00000 13 -24.7088 2.00000 14 -24.7030 2.00000 15 -24.4230 2.00000 16 -24.4147 2.00000 17 -24.3403 2.00000 18 -24.3393 2.00000 19 -24.2112 2.00000 20 -24.1954 2.00000 21 -24.0959 2.00000 22 -24.0561 2.00000 23 -23.2793 2.00000 24 -23.2652 2.00000 25 -23.1065 2.00000 26 -23.1043 2.00000 27 -22.1379 2.00000 28 -22.1335 2.00000 29 -21.7631 2.00000 30 -21.7538 2.00000 31 -21.4754 2.00000 32 -21.4449 2.00000 33 -21.1952 2.00000 34 -21.1464 2.00000 35 -20.2685 2.00000 36 -20.2308 2.00000 37 -20.2034 2.00000 38 -20.1957 2.00000 39 -19.9917 2.00000 40 -19.9477 2.00000 41 -14.7758 2.00000 42 -14.7387 2.00000 43 -14.3121 2.00000 44 -14.2957 2.00000 45 -13.7458 2.00000 46 -13.7440 2.00000 47 -13.4389 2.00000 48 -13.4297 2.00000 49 -13.1250 2.00000 50 -13.0911 2.00000 51 -12.9322 2.00000 52 -12.9317 2.00000 53 -12.7033 2.00000 54 -12.5670 2.00000 55 -11.8831 2.00000 56 -11.7785 2.00000 57 -11.6839 2.00000 58 -11.6525 2.00000 59 -11.4351 2.00000 60 -11.3560 2.00000 61 -11.3086 2.00000 62 -11.1313 2.00000 63 -10.9601 2.00000 64 -10.8453 2.00000 65 -10.7766 2.00000 66 -10.7307 2.00000 67 -10.7198 2.00000 68 -10.7066 2.00000 69 -10.6536 2.00000 70 -10.5427 2.00000 71 -10.2571 2.00000 72 -10.2253 2.00000 73 -10.1151 2.00000 74 -10.1127 2.00000 75 -10.0596 2.00000 76 -9.9732 2.00000 77 -9.9207 2.00000 78 -9.9025 2.00000 79 -9.7394 2.00000 80 -9.7035 2.00000 81 -9.6907 2.00000 82 -9.6117 2.00000 83 -9.4563 2.00000 84 -9.4340 2.00000 85 -8.9926 2.00000 86 -8.9564 2.00000 87 -8.8100 2.00000 88 -8.7394 2.00000 89 -8.5973 2.00000 90 -8.5487 2.00000 91 -8.4718 2.00000 92 -8.4550 2.00000 93 -8.3170 2.00000 94 -8.3007 2.00000 95 -8.1789 2.00000 96 -8.1573 2.00000 97 -8.1256 2.00000 98 -8.1215 2.00000 99 -8.0274 2.00000 100 -8.0102 2.00000 101 -7.9866 2.00000 102 -7.9596 2.00000 103 -7.8945 2.00000 104 -7.8495 2.00000 105 -7.8325 2.00000 106 -7.7863 2.00000 107 -7.7251 2.00000 108 -7.6650 2.00000 109 -7.6575 2.00000 110 -7.6235 2.00000 111 -7.4905 2.00000 112 -7.4788 2.00000 113 -7.3848 2.00000 114 -7.3667 2.00000 115 -7.0963 2.00000 116 -6.9545 2.00000 117 -6.9151 2.00000 118 -6.8135 2.00000 119 -6.7834 2.00000 120 -6.6475 2.00000 121 -6.5880 2.00000 122 -6.5831 2.00000 123 -6.3876 2.00000 124 -6.3759 2.00000 125 -6.3232 2.00000 126 -6.2188 2.00000 127 -6.2091 2.00000 128 -6.1916 2.00000 129 -6.1561 2.00000 130 -6.1189 2.00000 131 -6.0601 2.00000 132 -6.0536 2.00000 133 -5.3661 2.00000 134 -5.2970 2.00000 135 -5.2688 2.00000 136 -5.1450 2.00000 137 -4.9654 2.00000 138 -4.9059 2.00000 139 -4.7652 2.00000 140 -4.7562 2.00000 141 -4.4674 2.00000 142 -4.3549 2.00000 143 -4.3058 2.00000 144 -4.2508 2.00000 145 -4.1749 2.00000 146 -4.1438 2.00000 147 -3.8593 2.00000 148 -3.8452 2.00000 149 -3.7344 2.00000 150 -3.6530 2.00000 151 -3.6277 2.00000 152 -3.6249 2.00000 153 -3.4149 2.00000 154 -3.3791 2.00000 155 -2.3660 2.00000 156 -2.3202 2.00000 157 -2.1186 2.00000 158 -2.0509 2.00000 159 -1.8500 1.99945 160 -1.8357 1.99770 161 -1.0146 0.00000 162 -0.8804 0.00000 163 0.1085 0.00000 164 0.1291 0.00000 165 0.8156 0.00000 166 1.0256 0.00000 167 1.5411 0.00000 168 1.5504 0.00000 169 1.9210 0.00000 170 1.9675 0.00000 171 2.0233 0.00000 172 2.1667 0.00000 173 2.4642 0.00000 174 2.5159 0.00000 175 2.5983 0.00000 176 2.6682 0.00000 177 2.8069 0.00000 178 2.8331 0.00000 179 2.9465 0.00000 180 3.0724 0.00000 181 3.1386 0.00000 182 3.1386 0.00000 183 3.1617 0.00000 184 3.2285 0.00000 185 3.2999 0.00000 186 3.3615 0.00000 187 3.6203 0.00000 188 3.6398 0.00000 189 3.6588 0.00000 190 3.6772 0.00000 191 3.8185 0.00000 192 3.8363 0.00000 193 4.1181 0.00000 194 4.1208 0.00000 195 4.3027 0.00000 196 4.3138 0.00000 197 4.4198 0.00000 198 4.4355 0.00000 199 4.5985 0.00000 200 4.6624 0.00000 201 4.7531 0.00000 202 4.8274 0.00000 203 4.8365 0.00000 204 4.9274 0.00000 205 4.9439 0.00000 206 4.9820 0.00000 207 5.0466 0.00000 208 5.1487 0.00000 209 5.2049 0.00000 210 5.3418 0.00000 211 5.4021 0.00000 212 5.4245 0.00000 213 5.4769 0.00000 214 5.5395 0.00000 215 5.6172 0.00000 216 5.6242 0.00000 217 5.6922 0.00000 218 5.6930 0.00000 219 5.7446 0.00000 220 5.7592 0.00000 221 5.8516 0.00000 222 5.8597 0.00000 223 5.9492 0.00000 224 6.0154 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.960 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.916 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.351 0.002 -0.001 -0.005 -0.001 0.001 6.915 -0.001 0.002 10.348 -0.003 -0.010 10.350 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.026 -0.001 10.351 0.002 -0.002 14.570 0.003 -0.003 -0.011 -0.001 0.002 10.348 -0.002 0.003 14.565 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.000 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.000 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.000 -0.005 0.011 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.045 0.017 -0.002 0.006 -0.003 0.010 0.020 -0.012 -0.015 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.001 -0.019 -0.045 0.001 0.011 0.097 -0.009 -0.001 -0.011 0.001 -0.003 0.002 0.005 0.014 -0.005 0.017 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.020 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.001 -0.001 0.001 0.004 0.014 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.019 -0.005 0.008 0.002 0.001 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289186 Edisp (eV): -5.30831 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78751.88842 79048.17957-85613.82451 -364.89972 398.30005 261.73385 Hartree 83502.21537 83806.86531-77861.92726 -172.11718 196.35930 166.95132 E(xc) -1470.39567 -1470.15799 -1473.75333 -0.89920 1.02843 0.62554 Local ************************159107.55828 497.30790 -554.38781 -413.46627 n-local -842.92692 -835.72409 -855.71395 -3.17888 1.10168 0.83555 augment 206.31246 209.47393 220.19325 2.53038 -2.62426 -0.88445 Kinetic 6055.91204 6088.00945 6268.00247 41.34040 -39.04874 -16.53178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71985 -6.52655 -5.80741 0.06629 -0.07729 -0.01704 ------------------------------------------------------------------------------------- Total 2.34742 -0.06515 -2.53382 0.15000 0.65135 -0.75327 in kB 2.02630 -0.05624 -2.18720 0.12948 0.56225 -0.65023 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.348E+01 0.279E+01 0.146E+03 -.290E+01 -.225E+01 -.147E+03 -.618E+00 -.571E+00 0.155E+01 0.609E-03 0.363E-04 0.358E-03 0.348E+01 0.279E+01 0.146E+03 -.290E+01 -.225E+01 -.147E+03 -.618E+00 -.571E+00 0.155E+01 0.609E-03 0.364E-04 0.357E-03 0.403E+00 0.293E+00 -.277E+03 -.603E+00 -.811E+00 0.276E+03 0.194E+00 0.574E+00 0.109E+01 0.198E-03 0.909E-04 -.172E-02 0.403E+00 0.293E+00 -.277E+03 -.603E+00 -.811E+00 0.276E+03 0.194E+00 0.574E+00 0.109E+01 0.198E-03 0.909E-04 -.172E-02 -.100E+02 -.743E+01 -.289E+03 0.850E+01 0.891E+01 0.283E+03 0.150E+01 -.160E+01 0.578E+01 -.115E-03 -.810E-04 0.164E-02 0.444E+01 0.550E+00 0.992E+03 -.598E+01 -.362E+01 -.998E+03 0.152E+01 0.300E+01 0.617E+01 -.916E-03 -.548E-03 -.490E-03 -.100E+02 -.743E+01 -.289E+03 0.850E+01 0.891E+01 0.283E+03 0.150E+01 -.160E+01 0.578E+01 -.115E-03 -.817E-04 0.164E-02 0.444E+01 0.550E+00 0.992E+03 -.598E+01 -.362E+01 -.998E+03 0.152E+01 0.300E+01 0.617E+01 -.916E-03 -.547E-03 -.491E-03 -.187E+03 0.107E+03 -.174E+03 0.222E+03 -.128E+03 0.164E+03 -.351E+02 0.216E+02 0.107E+02 0.165E-02 0.337E-03 0.316E-02 0.215E+03 -.145E+03 0.113E+04 -.249E+03 0.171E+03 -.115E+04 0.340E+02 -.257E+02 0.181E+02 -.374E-02 -.282E-02 -.960E-03 -.187E+03 0.107E+03 -.174E+03 0.222E+03 -.128E+03 0.164E+03 -.351E+02 0.216E+02 0.107E+02 0.165E-02 0.338E-03 0.316E-02 0.215E+03 -.145E+03 0.113E+04 -.249E+03 0.171E+03 -.115E+04 0.340E+02 -.257E+02 0.181E+02 -.374E-02 -.282E-02 -.960E-03 -.263E+02 -.903E+02 -.851E+03 0.297E+02 0.101E+03 0.881E+03 -.344E+01 -.109E+02 -.308E+02 0.219E-02 -.720E-05 0.120E-02 -.145E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.286E+01 0.422E+02 0.330E+02 -.640E-03 -.792E-03 0.139E-02 -.263E+02 -.903E+02 -.851E+03 0.297E+02 0.101E+03 0.881E+03 -.344E+01 -.109E+02 -.308E+02 0.219E-02 -.747E-05 0.120E-02 -.145E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.286E+01 0.422E+02 0.330E+02 -.640E-03 -.792E-03 0.139E-02 0.122E+02 -.198E+03 0.447E+02 -.156E+02 0.237E+03 -.765E+02 0.342E+01 -.399E+02 0.318E+02 0.228E-03 0.497E-02 0.685E-02 0.611E+02 0.993E+02 0.480E+03 -.661E+02 -.113E+03 -.450E+03 0.502E+01 0.134E+02 -.295E+02 -.247E-02 -.184E-03 -.705E-03 0.122E+02 -.198E+03 0.447E+02 -.156E+02 0.237E+03 -.765E+02 0.342E+01 -.399E+02 0.318E+02 0.228E-03 0.497E-02 0.685E-02 0.611E+02 0.993E+02 0.480E+03 -.661E+02 -.113E+03 -.450E+03 0.502E+01 0.134E+02 -.295E+02 -.247E-02 -.183E-03 -.706E-03 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.247E+03 0.339E+02 0.271E+02 0.636E+01 0.862E-03 0.433E-03 0.438E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.768E+01 0.249E-02 0.124E-02 -.210E-03 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.247E+03 0.339E+02 0.271E+02 0.636E+01 0.862E-03 0.432E-03 0.438E-02 -.232E+03 -.104E+03 0.104E+04 0.266E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.768E+01 0.249E-02 0.124E-02 -.211E-03 -.894E+01 -.172E+02 0.204E+03 -.442E+01 0.138E+02 -.240E+03 0.133E+02 0.346E+01 0.364E+02 -.432E-02 -.133E-02 0.624E-02 0.154E+02 0.330E+02 0.591E+03 -.664E+01 -.443E+02 -.565E+03 -.878E+01 0.112E+02 -.265E+02 0.222E-02 -.627E-02 -.391E-02 -.894E+01 -.172E+02 0.204E+03 -.442E+01 0.138E+02 -.240E+03 0.133E+02 0.346E+01 0.364E+02 -.432E-02 -.132E-02 0.624E-02 0.154E+02 0.330E+02 0.591E+03 -.664E+01 -.443E+02 -.565E+03 -.878E+01 0.112E+02 -.265E+02 0.222E-02 -.627E-02 -.391E-02 -.392E+02 0.384E+02 0.877E+02 0.766E+02 -.450E+02 -.707E+02 -.375E+02 0.656E+01 -.170E+02 -.466E-02 0.912E-02 0.312E-04 0.472E+02 -.554E+02 0.745E+03 -.709E+02 0.629E+02 -.735E+03 0.237E+02 -.755E+01 -.103E+02 -.135E-02 -.356E-02 0.189E-02 -.392E+02 0.384E+02 0.877E+02 0.766E+02 -.450E+02 -.707E+02 -.375E+02 0.656E+01 -.170E+02 -.466E-02 0.912E-02 0.315E-04 0.472E+02 -.554E+02 0.745E+03 -.709E+02 0.629E+02 -.735E+03 0.237E+02 -.755E+01 -.103E+02 -.135E-02 -.356E-02 0.189E-02 0.563E+02 -.323E+02 0.169E+03 -.768E+02 0.422E+02 -.138E+03 0.205E+02 -.977E+01 -.310E+02 0.210E-03 -.339E-02 0.479E-02 -.583E+02 -.975E+01 0.518E+03 0.442E+02 -.374E+01 -.492E+03 0.141E+02 0.136E+02 -.258E+02 0.293E-02 -.932E-04 -.364E-02 0.563E+02 -.323E+02 0.169E+03 -.768E+02 0.422E+02 -.138E+03 0.205E+02 -.977E+01 -.310E+02 0.210E-03 -.339E-02 0.479E-02 -.583E+02 -.975E+01 0.518E+03 0.442E+02 -.374E+01 -.492E+03 0.141E+02 0.136E+02 -.258E+02 0.293E-02 -.929E-04 -.364E-02 0.526E+01 -.668E+01 -.746E+03 -.233E+02 0.763E+01 0.773E+03 0.181E+02 -.878E+00 -.274E+02 0.381E-02 -.680E-02 0.104E-03 0.250E+02 0.609E+01 -.108E+04 -.433E+02 0.116E+02 0.111E+04 0.183E+02 -.177E+02 -.282E+02 0.140E-03 -.807E-03 -.532E-02 0.526E+01 -.668E+01 -.746E+03 -.233E+02 0.763E+01 0.773E+03 0.181E+02 -.878E+00 -.274E+02 0.381E-02 -.680E-02 0.103E-03 0.250E+02 0.609E+01 -.108E+04 -.433E+02 0.116E+02 0.111E+04 0.183E+02 -.177E+02 -.282E+02 0.140E-03 -.808E-03 -.532E-02 0.215E+01 0.584E-01 -.791E+03 0.133E+02 0.194E+01 0.818E+03 -.155E+02 -.197E+01 -.269E+02 0.133E-02 0.265E-02 -.322E-02 -.311E+02 0.205E+02 -.108E+04 0.606E+02 -.986E+01 0.110E+04 -.295E+02 -.106E+02 -.251E+02 -.446E-02 0.966E-02 -.926E-02 0.215E+01 0.584E-01 -.791E+03 0.133E+02 0.194E+01 0.818E+03 -.155E+02 -.197E+01 -.269E+02 0.134E-02 0.265E-02 -.322E-02 -.311E+02 0.205E+02 -.108E+04 0.606E+02 -.986E+01 0.110E+04 -.295E+02 -.106E+02 -.251E+02 -.446E-02 0.966E-02 -.926E-02 -.308E+02 -.425E+02 -.110E+04 0.550E+02 0.533E+02 0.106E+04 -.243E+02 -.107E+02 0.333E+02 -.938E-04 0.267E-02 -.665E-02 0.674E+01 -.941E+01 -.404E+03 -.548E+01 0.232E+02 0.428E+03 -.141E+01 -.138E+02 -.247E+02 0.323E-02 0.410E-02 -.158E-02 -.308E+02 -.425E+02 -.110E+04 0.550E+02 0.533E+02 0.106E+04 -.243E+02 -.107E+02 0.333E+02 -.939E-04 0.267E-02 -.665E-02 0.674E+01 -.941E+01 -.404E+03 -.548E+01 0.232E+02 0.428E+03 -.141E+01 -.138E+02 -.247E+02 0.323E-02 0.411E-02 -.158E-02 0.120E+02 -.497E+02 -.270E+02 -.139E+02 0.558E+02 0.324E+02 0.201E+01 -.605E+01 -.535E+01 0.737E-04 -.933E-04 0.588E-03 0.150E+01 0.134E+02 0.175E+03 0.254E+00 -.163E+02 -.180E+03 -.175E+01 0.297E+01 0.474E+01 0.104E-03 -.159E-03 -.563E-04 0.120E+02 -.497E+02 -.270E+02 -.139E+02 0.558E+02 0.324E+02 0.201E+01 -.605E+01 -.535E+01 0.738E-04 -.931E-04 0.588E-03 0.150E+01 0.134E+02 0.175E+03 0.254E+00 -.163E+02 -.180E+03 -.175E+01 0.297E+01 0.474E+01 0.104E-03 -.159E-03 -.561E-04 -.496E+02 0.327E+02 -.294E+01 0.558E+02 -.374E+02 0.624E+01 -.613E+01 0.464E+01 -.323E+01 0.981E-04 0.508E-05 0.666E-03 0.403E+02 -.226E+02 0.131E+03 -.456E+02 0.276E+02 -.133E+03 0.531E+01 -.503E+01 0.197E+01 -.202E-03 0.111E-03 -.207E-03 -.496E+02 0.327E+02 -.294E+01 0.558E+02 -.374E+02 0.624E+01 -.613E+01 0.464E+01 -.323E+01 0.981E-04 0.515E-05 0.666E-03 0.403E+02 -.226E+02 0.131E+03 -.456E+02 0.276E+02 -.133E+03 0.531E+01 -.503E+01 0.197E+01 -.202E-03 0.111E-03 -.207E-03 0.541E+02 0.539E+02 0.454E+02 -.601E+02 -.593E+02 -.472E+02 0.602E+01 0.545E+01 0.182E+01 -.706E-03 -.276E-03 0.523E-03 -.362E+02 -.244E+02 0.114E+03 0.424E+02 0.283E+02 -.113E+03 -.621E+01 -.386E+01 -.420E+00 -.173E-03 -.679E-05 0.569E-04 0.541E+02 0.539E+02 0.454E+02 -.601E+02 -.593E+02 -.472E+02 0.602E+01 0.545E+01 0.182E+01 -.707E-03 -.276E-03 0.523E-03 -.362E+02 -.244E+02 0.114E+03 0.424E+02 0.283E+02 -.113E+03 -.621E+01 -.386E+01 -.420E+00 -.173E-03 -.681E-05 0.569E-04 0.285E+02 -.560E+02 0.265E+02 -.317E+02 0.632E+02 -.275E+02 0.319E+01 -.714E+01 0.106E+01 -.145E-03 0.353E-03 0.591E-03 -.954E+01 0.224E+02 0.190E+03 0.102E+02 -.278E+02 -.195E+03 -.678E+00 0.548E+01 0.461E+01 -.671E-04 0.108E-03 -.217E-04 0.285E+02 -.560E+02 0.265E+02 -.317E+02 0.632E+02 -.275E+02 0.319E+01 -.714E+01 0.106E+01 -.145E-03 0.353E-03 0.591E-03 -.954E+01 0.224E+02 0.190E+03 0.102E+02 -.278E+02 -.195E+03 -.678E+00 0.548E+01 0.461E+01 -.671E-04 0.108E-03 -.217E-04 -.675E+02 -.194E+02 0.731E+02 0.748E+02 0.207E+02 -.761E+02 -.727E+01 -.131E+01 0.301E+01 0.275E-04 -.901E-05 0.496E-03 -.105E+01 -.257E+01 0.161E+03 -.199E+01 0.306E+01 -.165E+03 0.312E+01 -.505E+00 0.449E+01 -.598E-04 0.121E-03 -.416E-03 -.675E+02 -.194E+02 0.731E+02 0.748E+02 0.207E+02 -.761E+02 -.727E+01 -.131E+01 0.301E+01 0.274E-04 -.910E-05 0.496E-03 -.105E+01 -.257E+01 0.161E+03 -.199E+01 0.306E+01 -.165E+03 0.312E+01 -.505E+00 0.449E+01 -.598E-04 0.121E-03 -.416E-03 0.307E+02 0.264E+02 0.830E+02 -.330E+02 -.304E+02 -.870E+02 0.227E+01 0.390E+01 0.397E+01 0.383E-05 0.574E-04 0.475E-03 -.600E+02 -.350E+02 0.113E+03 0.668E+02 0.390E+02 -.114E+03 -.679E+01 -.404E+01 0.152E+01 0.187E-03 -.618E-04 0.198E-04 0.307E+02 0.264E+02 0.830E+02 -.330E+02 -.304E+02 -.870E+02 0.227E+01 0.390E+01 0.397E+01 0.386E-05 0.573E-04 0.475E-03 -.600E+02 -.350E+02 0.113E+03 0.668E+02 0.390E+02 -.114E+03 -.679E+01 -.404E+01 0.152E+01 0.187E-03 -.618E-04 0.198E-04 0.338E+01 -.202E+02 -.407E+02 -.460E+01 0.244E+02 0.351E+02 0.122E+01 -.422E+01 0.558E+01 -.338E-04 -.139E-04 -.364E-03 0.167E+02 0.641E+02 -.151E+03 -.172E+02 -.714E+02 0.148E+03 0.533E+00 0.731E+01 0.225E+01 0.166E-04 0.208E-03 -.954E-03 0.338E+01 -.202E+02 -.407E+02 -.460E+01 0.244E+02 0.351E+02 0.122E+01 -.422E+01 0.558E+01 -.338E-04 -.137E-04 -.364E-03 0.167E+02 0.641E+02 -.151E+03 -.172E+02 -.714E+02 0.148E+03 0.533E+00 0.731E+01 0.225E+01 0.165E-04 0.208E-03 -.954E-03 -.503E+02 0.125E+02 -.103E+03 0.566E+02 -.163E+02 0.101E+03 -.627E+01 0.382E+01 0.138E+01 -.288E-03 -.574E-05 -.267E-03 -.482E+02 -.176E+02 -.144E+03 0.541E+02 0.198E+02 0.141E+03 -.595E+01 -.225E+01 0.341E+01 -.501E-03 -.231E-04 -.101E-02 -.503E+02 0.125E+02 -.103E+03 0.566E+02 -.163E+02 0.101E+03 -.627E+01 0.382E+01 0.138E+01 -.288E-03 -.563E-05 -.267E-03 -.482E+02 -.176E+02 -.144E+03 0.541E+02 0.198E+02 0.141E+03 -.595E+01 -.225E+01 0.341E+01 -.501E-03 -.233E-04 -.101E-02 0.438E+02 0.158E+02 -.105E+03 -.495E+02 -.197E+02 0.104E+03 0.570E+01 0.391E+01 0.162E+01 0.161E-03 0.781E-04 -.407E-03 0.638E+02 -.291E+02 -.166E+03 -.709E+02 0.324E+02 0.164E+03 0.711E+01 -.341E+01 0.167E+01 0.298E-03 0.243E-03 -.107E-02 0.438E+02 0.158E+02 -.105E+03 -.495E+02 -.197E+02 0.104E+03 0.570E+01 0.391E+01 0.162E+01 0.161E-03 0.781E-04 -.407E-03 0.638E+02 -.291E+02 -.166E+03 -.709E+02 0.324E+02 0.164E+03 0.711E+01 -.341E+01 0.167E+01 0.298E-03 0.243E-03 -.107E-02 -.376E+01 -.154E+02 -.502E+02 0.485E+01 0.194E+02 0.450E+02 -.110E+01 -.395E+01 0.519E+01 -.977E-05 -.105E-04 0.975E-04 -.425E+01 0.605E+02 -.141E+03 0.349E+01 -.675E+02 0.138E+03 0.724E+00 0.693E+01 0.314E+01 -.137E-03 -.422E-03 -.149E-02 -.376E+01 -.154E+02 -.502E+02 0.485E+01 0.194E+02 0.450E+02 -.110E+01 -.395E+01 0.519E+01 -.975E-05 -.106E-04 0.975E-04 -.425E+01 0.605E+02 -.141E+03 0.349E+01 -.675E+02 0.138E+03 0.724E+00 0.693E+01 0.314E+01 -.137E-03 -.422E-03 -.149E-02 0.677E+02 -.441E+02 -.213E+03 -.744E+02 0.484E+02 0.215E+03 0.680E+01 -.427E+01 -.249E+01 0.108E-03 -.117E-03 -.993E-03 0.376E+02 0.887E+01 -.693E+01 -.441E+02 -.103E+02 0.302E+01 0.658E+01 0.142E+01 0.391E+01 -.356E-05 -.552E-04 0.271E-03 0.677E+02 -.441E+02 -.213E+03 -.744E+02 0.484E+02 0.215E+03 0.680E+01 -.427E+01 -.249E+01 0.108E-03 -.117E-03 -.993E-03 0.376E+02 0.887E+01 -.693E+01 -.441E+02 -.103E+02 0.302E+01 0.658E+01 0.142E+01 0.391E+01 -.349E-05 -.551E-04 0.271E-03 -.214E+02 0.530E+02 -.244E+03 0.235E+02 -.589E+02 0.250E+03 -.211E+01 0.583E+01 -.580E+01 0.213E-03 -.823E-04 -.835E-03 -.323E+02 0.214E+02 -.575E+01 0.387E+02 -.240E+02 0.174E+01 -.629E+01 0.262E+01 0.397E+01 0.437E-04 0.391E-04 0.381E-03 -.214E+02 0.530E+02 -.244E+03 0.235E+02 -.589E+02 0.250E+03 -.211E+01 0.583E+01 -.580E+01 0.213E-03 -.823E-04 -.835E-03 -.323E+02 0.214E+02 -.575E+01 0.387E+02 -.240E+02 0.174E+01 -.629E+01 0.262E+01 0.397E+01 0.438E-04 0.389E-04 0.381E-03 ----------------------------------------------------------------------------------------------- 0.106E+02 0.406E+02 0.139E+03 -.895E-12 -.104E-11 0.254E-11 -.106E+02 -.407E+02 -.139E+03 -.330E-02 0.173E-01 -.191E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23406 -0.10155 15.11816 -0.034216 -0.010914 0.007951 3.37117 4.84875 15.11816 -0.034216 -0.010914 0.007951 6.98573 9.11501 21.21077 -0.010747 0.047921 -0.002698 3.38049 4.16471 21.21077 -0.010747 0.047921 -0.002698 3.23284 8.18794 18.98439 -0.022255 -0.116681 0.030057 3.80852 1.53311 12.62700 -0.010395 -0.076229 0.012050 6.83807 3.23765 18.98439 -0.022255 -0.116681 0.030057 0.20329 6.48340 12.62700 -0.010395 -0.076229 0.012050 0.87311 2.45033 18.74783 0.011457 -0.013053 0.016737 6.31159 7.41544 12.31887 0.007059 0.070202 -0.002011 4.47834 7.40063 18.74783 0.011457 -0.013053 0.016737 2.70636 2.46515 12.31887 0.007059 0.070202 -0.002011 3.34219 8.76489 20.43698 -0.025178 0.042373 0.049660 3.88925 0.37805 11.77008 0.028413 -0.040873 -0.085760 6.94742 3.81460 20.43698 -0.025178 0.042373 0.049660 0.28401 5.32835 11.77008 0.028413 -0.040873 -0.085760 3.07886 9.30506 18.08213 -0.001791 0.033655 -0.012864 3.57594 1.00501 14.09515 -0.017216 0.018670 0.041700 6.68410 4.35477 18.08213 -0.001791 0.033655 -0.012864 -0.02930 5.95531 14.09515 -0.017216 0.018670 0.041700 2.07568 7.25921 18.98148 0.070334 0.031822 -0.002211 5.11350 2.30052 12.69604 -0.015546 0.018586 0.009380 5.68091 2.30891 18.98148 0.070334 0.031822 -0.002211 1.50827 7.25081 12.69604 -0.015546 0.018586 0.009380 1.14260 0.65031 16.50440 -0.037758 0.051182 -0.002281 5.40365 8.82050 14.22460 -0.030781 -0.002538 -0.002935 4.74784 5.60061 16.50440 -0.037758 0.051182 -0.002281 1.79841 3.87020 14.22460 -0.030781 -0.002538 -0.002935 1.87288 5.19608 16.66031 -0.042497 -0.047779 0.027243 4.85989 4.63336 13.84234 0.013228 -0.061895 -0.043971 5.47811 0.24579 16.66031 -0.042497 -0.047779 0.027243 1.25466 9.58366 13.84234 0.013228 -0.061895 -0.043971 0.52593 7.72930 15.87752 0.029447 0.108799 0.082126 6.67423 1.91416 14.65216 -0.048413 0.076108 -0.149400 4.13117 2.77900 15.87752 0.029447 0.108799 0.082126 3.06900 6.86445 14.65216 -0.048413 0.076108 -0.149400 1.26890 0.60375 20.61702 0.057099 0.048866 0.033150 1.31701 7.89449 21.96890 0.037687 -0.000394 -0.083537 4.87413 5.55405 20.61702 0.057099 0.048866 0.033150 4.92225 2.94420 21.96890 0.037687 -0.000394 -0.083537 1.78309 5.45187 20.78940 -0.018604 0.022839 -0.011625 1.92315 2.86983 22.08008 -0.079380 0.104134 -0.060235 5.38832 0.50157 20.78940 -0.018604 0.022839 -0.011625 5.52839 7.82013 22.08008 -0.079380 0.104134 -0.060235 3.47670 5.09560 23.13158 -0.065888 0.075496 -0.001620 3.29578 3.30133 19.42248 -0.154846 -0.026351 -0.044040 7.08194 0.14531 23.13158 -0.065888 0.075496 -0.001620 6.90101 8.25162 19.42248 -0.154846 -0.026351 -0.044040 0.92065 1.34721 17.14776 0.024119 -0.021575 -0.000215 5.71948 8.29617 13.38458 0.006377 -0.005613 0.000292 4.52588 6.29750 17.14776 0.024119 -0.021575 -0.000215 2.11424 3.34588 13.38458 0.006377 -0.005613 0.000292 1.85554 0.11884 16.90324 0.039971 -0.026278 0.051229 4.71148 9.48480 13.95501 0.016647 -0.023264 0.005382 5.46077 5.06914 16.90324 0.039971 -0.026278 0.051229 1.10624 4.53450 13.95501 0.016647 -0.023264 0.005382 1.15462 4.57150 16.44368 0.069171 0.053081 -0.023848 5.71445 5.14872 13.89322 0.027725 0.007373 -0.011641 4.75986 9.52180 16.44368 0.069171 0.053081 -0.023848 2.10922 0.19843 13.89322 0.027725 0.007373 -0.011641 1.45550 6.08180 16.51896 0.011108 -0.006155 0.014013 4.96926 3.86109 13.20877 -0.005780 0.057786 0.052794 5.06074 1.13151 16.51896 0.011108 -0.006155 0.014013 1.36403 8.81139 13.20877 -0.005780 0.057786 0.052794 1.42429 7.88670 15.50111 0.000887 -0.014145 -0.009725 6.07668 2.02357 13.79535 0.055502 -0.022532 0.104454 5.02953 2.93640 15.50111 0.000887 -0.014145 -0.009725 2.47145 6.97386 13.79535 0.055502 -0.022532 0.104454 0.16443 7.05578 15.17588 -0.027556 -0.095484 -0.074801 0.29187 2.40825 14.45554 -0.015539 -0.029312 0.009663 3.76966 2.10549 15.17588 -0.027556 -0.095484 -0.074801 3.89710 7.35855 14.45554 -0.015539 -0.029312 0.009663 1.10483 1.20025 19.81990 -0.018528 -0.016163 -0.007596 1.25508 6.95055 21.66477 0.016254 0.024106 0.033683 4.71007 6.15055 19.81990 -0.018528 -0.016163 -0.007596 4.86032 2.00025 21.66477 0.016254 0.024106 0.033683 2.10424 0.09438 20.42121 -0.027678 -0.000046 -0.011547 2.14264 8.19706 21.48166 -0.060752 -0.025950 0.070288 5.70948 5.04468 20.42121 -0.027678 -0.000046 -0.011547 5.74787 3.24676 21.48166 -0.060752 -0.025950 0.070288 0.97777 4.89753 20.55060 0.017597 0.019256 0.005478 1.05458 3.27915 21.86780 0.046324 -0.131738 -0.059747 4.58300 -0.05276 20.55060 0.017597 0.019256 0.005478 4.65981 8.22945 21.86780 0.046324 -0.131738 -0.059747 1.94459 6.06432 19.98970 0.015227 -0.005949 -0.018690 1.81805 1.97479 21.65841 -0.013414 -0.064165 -0.013291 5.54982 1.11402 19.98970 0.015227 -0.005949 -0.018690 5.42329 6.92508 21.65841 -0.013414 -0.064165 -0.013291 2.68472 5.57009 23.44006 0.061401 -0.005120 -0.004295 2.46248 3.11297 18.92141 0.092364 0.026913 0.034705 6.28995 0.61979 23.44006 0.061401 -0.005120 -0.004295 6.06772 8.06327 18.92141 0.092364 0.026913 0.034705 0.08755 -0.51524 23.81088 0.004356 -0.039773 0.062807 0.47382 7.91913 18.92135 0.025005 -0.009200 -0.014258 3.69279 4.43505 23.81088 0.004356 -0.039773 0.062807 4.07905 2.96884 18.92135 0.025005 -0.009200 -0.014258 ----------------------------------------------------------------------------------- total drift: -0.004412 -0.005562 0.006433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6860695682 eV energy without entropy= -504.6853673647 energy(sigma->0) = -504.68571847 d Force = 0.4134087E-02[ 0.367E-02, 0.460E-02] d Energy = 0.4149087E-02-0.150E-04 d Force = 0.5205644E+01[ 0.524E+01, 0.518E+01] d Ewald = 0.5205661E+01-0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004149 1 .order -0.004134 -0.004601 -0.003668 (g-gl).g = 0.388E-01 g.g = 0.437E-01 gl.gl = 0.238E-01 g(Force) = 0.437E-01 g(Stress)= 0.000E+00 ortho =-0.806E-03 gamma = 1.62623 trial = 0.10844 opt step = 0.43378 (harmonic = 0.53478) maximal distance =0.01477998 next E = -504.693264 (d E = -0.01134) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2564262E-01 (-0.1735285E+01) number of electron 319.9999986 magnetization augmentation part 24.2884922 magnetization free energy = -0.499352112435E+03 energy without entropy= -0.499351691936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3132366E-01 (-0.3364629E-01) number of electron 319.9999986 magnetization augmentation part 24.2919266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 free energy = -0.499383436094E+03 energy without entropy= -0.499383152345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1676091E-02 (-0.4846724E-03) number of electron 319.9999986 magnetization augmentation part 24.2905294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 1.0173 1.9115 free energy = -0.499381760003E+03 energy without entropy= -0.499381519680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2818041E-03 (-0.3768132E-03) number of electron 319.9999986 magnetization augmentation part 24.2902259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.2030 1.0130 1.0130 free energy = -0.499381478199E+03 energy without entropy= -0.499381288216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4315767E-04 (-0.6638223E-04) number of electron 319.9999986 magnetization augmentation part 24.2901357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.4004 0.8108 1.0895 1.0895 free energy = -0.499381521356E+03 energy without entropy= -0.499381339803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1910296E-04 (-0.8763989E-05) number of electron 319.9999986 magnetization augmentation part 24.2902726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.4102 1.4163 1.0226 1.1173 1.1173 free energy = -0.499381540459E+03 energy without entropy= -0.499381365052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9919167E-05 (-0.1514470E-05) number of electron 319.9999986 magnetization augmentation part 24.2902726 magnetization free energy = -0.499381550378E+03 energy without entropy= -0.499381376412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5629 2 -41.5629 3 -44.6732 4 -44.6732 5-100.0899 6 -95.9403 7-100.0899 8 -95.9403 9 -79.8781 10 -75.5981 11 -79.8781 12 -75.5981 13 -80.1585 14 -75.1937 15 -80.1585 16 -75.1937 17 -79.4123 18 -76.0900 19 -79.4123 20 -76.0900 21 -79.7625 22 -75.8748 23 -79.7625 24 -75.8748 25 -78.5213 26 -77.0013 27 -78.5213 28 -77.0013 29 -78.3723 30 -76.5944 31 -78.3723 32 -76.5944 33 -77.5101 34 -77.2194 35 -77.5101 36 -77.2194 37 -80.8207 38 -80.7756 39 -80.8207 40 -80.7756 41 -80.6967 42 -80.8160 43 -80.6967 44 -80.8160 45 -81.7363 46 -79.9693 47 -81.7363 48 -79.9693 49 -42.4534 50 -39.3601 51 -42.4534 52 -39.3601 53 -42.3216 54 -40.3491 55 -42.3216 56 -40.3491 57 -42.2692 58 -39.8225 59 -42.2692 60 -39.8225 61 -41.7882 62 -39.6739 63 -41.7882 64 -39.6739 65 -41.3092 66 -39.5880 67 -41.3092 68 -39.5880 69 -39.9895 70 -40.9430 71 -39.9895 72 -40.9430 73 -43.7651 74 -44.2656 75 -43.7651 76 -44.2656 77 -44.1720 78 -44.0659 79 -44.1720 80 -44.0659 81 -43.9069 82 -44.5768 83 -43.9069 84 -44.5768 85 -43.5056 86 -44.1109 87 -43.5056 88 -44.1109 89 -45.6172 90 -43.3332 91 -45.6172 92 -43.3332 93 -45.5393 94 -43.2934 95 -45.5393 96 -43.2934 E-fermi : -1.7224 XC(G=0): -4.2610 alpha+bet : -3.1374 Fermi energy: -1.7223934357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5295 2.00000 2 -28.5115 2.00000 3 -26.4534 2.00000 4 -26.4440 2.00000 5 -25.7710 2.00000 6 -25.6785 2.00000 7 -25.5795 2.00000 8 -25.5097 2.00000 9 -25.4886 2.00000 10 -25.2883 2.00000 11 -25.1231 2.00000 12 -25.1113 2.00000 13 -24.6657 2.00000 14 -24.6607 2.00000 15 -24.4012 2.00000 16 -24.3782 2.00000 17 -24.3561 2.00000 18 -24.3355 2.00000 19 -24.3341 2.00000 20 -24.3273 2.00000 21 -24.1520 2.00000 22 -24.0460 2.00000 23 -23.2890 2.00000 24 -23.2665 2.00000 25 -23.0865 2.00000 26 -23.0857 2.00000 27 -22.1242 2.00000 28 -22.1228 2.00000 29 -21.7499 2.00000 30 -21.7416 2.00000 31 -21.5331 2.00000 32 -21.4486 2.00000 33 -21.2486 2.00000 34 -21.1441 2.00000 35 -20.2887 2.00000 36 -20.2259 2.00000 37 -20.2056 2.00000 38 -20.1729 2.00000 39 -20.0232 2.00000 40 -19.9553 2.00000 41 -14.8588 2.00000 42 -14.4498 2.00000 43 -14.3017 2.00000 44 -14.2821 2.00000 45 -13.8958 2.00000 46 -13.7752 2.00000 47 -13.4879 2.00000 48 -13.2375 2.00000 49 -13.0299 2.00000 50 -12.9946 2.00000 51 -12.9580 2.00000 52 -12.8719 2.00000 53 -12.7484 2.00000 54 -12.6291 2.00000 55 -12.1170 2.00000 56 -11.8972 2.00000 57 -11.7448 2.00000 58 -11.6268 2.00000 59 -11.5795 2.00000 60 -11.3883 2.00000 61 -11.3390 2.00000 62 -11.2175 2.00000 63 -10.9863 2.00000 64 -10.8170 2.00000 65 -10.8007 2.00000 66 -10.7815 2.00000 67 -10.6820 2.00000 68 -10.6297 2.00000 69 -10.5930 2.00000 70 -10.5172 2.00000 71 -10.4569 2.00000 72 -10.2379 2.00000 73 -10.1835 2.00000 74 -10.0743 2.00000 75 -10.0673 2.00000 76 -9.9752 2.00000 77 -9.9123 2.00000 78 -9.8098 2.00000 79 -9.7944 2.00000 80 -9.7224 2.00000 81 -9.6712 2.00000 82 -9.6707 2.00000 83 -9.5438 2.00000 84 -9.4106 2.00000 85 -9.1188 2.00000 86 -8.8968 2.00000 87 -8.7148 2.00000 88 -8.6615 2.00000 89 -8.5532 2.00000 90 -8.4851 2.00000 91 -8.4740 2.00000 92 -8.4285 2.00000 93 -8.4273 2.00000 94 -8.3656 2.00000 95 -8.2002 2.00000 96 -8.1543 2.00000 97 -8.0997 2.00000 98 -8.0267 2.00000 99 -7.9954 2.00000 100 -7.9876 2.00000 101 -7.9815 2.00000 102 -7.9401 2.00000 103 -7.8820 2.00000 104 -7.8528 2.00000 105 -7.8426 2.00000 106 -7.8160 2.00000 107 -7.7387 2.00000 108 -7.7360 2.00000 109 -7.7168 2.00000 110 -7.6691 2.00000 111 -7.6123 2.00000 112 -7.4763 2.00000 113 -7.4162 2.00000 114 -7.2553 2.00000 115 -7.0533 2.00000 116 -6.8786 2.00000 117 -6.8393 2.00000 118 -6.7708 2.00000 119 -6.7268 2.00000 120 -6.6840 2.00000 121 -6.6607 2.00000 122 -6.6527 2.00000 123 -6.4269 2.00000 124 -6.4219 2.00000 125 -6.3008 2.00000 126 -6.2758 2.00000 127 -6.2108 2.00000 128 -6.1973 2.00000 129 -6.1701 2.00000 130 -6.0360 2.00000 131 -5.9977 2.00000 132 -5.9564 2.00000 133 -5.3719 2.00000 134 -5.2832 2.00000 135 -5.2648 2.00000 136 -5.1540 2.00000 137 -4.9775 2.00000 138 -4.9264 2.00000 139 -4.7765 2.00000 140 -4.6839 2.00000 141 -4.4431 2.00000 142 -4.4209 2.00000 143 -4.3448 2.00000 144 -4.2151 2.00000 145 -4.2004 2.00000 146 -4.0769 2.00000 147 -3.8471 2.00000 148 -3.8255 2.00000 149 -3.7397 2.00000 150 -3.7138 2.00000 151 -3.6255 2.00000 152 -3.5886 2.00000 153 -3.4928 2.00000 154 -3.3725 2.00000 155 -2.3850 2.00000 156 -2.3294 2.00000 157 -2.1464 2.00000 158 -2.0476 2.00000 159 -1.8631 1.99993 160 -1.8328 1.99821 161 -1.6215 0.00433 162 -0.4235 0.00000 163 -0.0515 0.00000 164 0.2761 0.00000 165 0.8672 0.00000 166 1.1574 0.00000 167 1.4032 0.00000 168 1.7918 0.00000 169 1.8924 0.00000 170 1.9328 0.00000 171 1.9675 0.00000 172 2.1524 0.00000 173 2.4140 0.00000 174 2.5083 0.00000 175 2.6753 0.00000 176 2.7135 0.00000 177 2.8128 0.00000 178 2.8993 0.00000 179 2.9470 0.00000 180 2.9512 0.00000 181 2.9685 0.00000 182 3.0751 0.00000 183 3.0994 0.00000 184 3.2343 0.00000 185 3.2419 0.00000 186 3.4820 0.00000 187 3.4923 0.00000 188 3.7033 0.00000 189 3.7525 0.00000 190 3.7565 0.00000 191 3.8328 0.00000 192 3.9252 0.00000 193 4.0519 0.00000 194 4.1175 0.00000 195 4.1889 0.00000 196 4.1965 0.00000 197 4.3058 0.00000 198 4.3982 0.00000 199 4.4584 0.00000 200 4.5263 0.00000 201 4.6645 0.00000 202 4.8343 0.00000 203 4.8786 0.00000 204 4.9859 0.00000 205 5.1168 0.00000 206 5.2000 0.00000 207 5.2428 0.00000 208 5.2448 0.00000 209 5.3005 0.00000 210 5.3104 0.00000 211 5.4010 0.00000 212 5.4169 0.00000 213 5.5131 0.00000 214 5.5675 0.00000 215 5.6340 0.00000 216 5.6493 0.00000 217 5.7103 0.00000 218 5.7769 0.00000 219 5.7832 0.00000 220 5.8674 0.00000 221 5.9284 0.00000 222 5.9543 0.00000 223 5.9719 0.00000 224 6.0203 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5227 2.00000 2 -28.5137 2.00000 3 -26.4507 2.00000 4 -26.4460 2.00000 5 -25.7528 2.00000 6 -25.7083 2.00000 7 -25.5623 2.00000 8 -25.5279 2.00000 9 -25.4409 2.00000 10 -25.3394 2.00000 11 -25.1314 2.00000 12 -25.1249 2.00000 13 -24.7309 2.00000 14 -24.7170 2.00000 15 -24.4260 2.00000 16 -24.4136 2.00000 17 -24.3496 2.00000 18 -24.3386 2.00000 19 -24.2367 2.00000 20 -24.2091 2.00000 21 -24.1260 2.00000 22 -24.0518 2.00000 23 -23.2843 2.00000 24 -23.2729 2.00000 25 -23.0867 2.00000 26 -23.0862 2.00000 27 -22.1210 2.00000 28 -22.1205 2.00000 29 -21.7766 2.00000 30 -21.7750 2.00000 31 -21.4899 2.00000 32 -21.4464 2.00000 33 -21.2136 2.00000 34 -21.1649 2.00000 35 -20.2702 2.00000 36 -20.2329 2.00000 37 -20.2088 2.00000 38 -20.1983 2.00000 39 -20.0005 2.00000 40 -19.9665 2.00000 41 -14.8412 2.00000 42 -14.6630 2.00000 43 -14.2984 2.00000 44 -14.2876 2.00000 45 -13.9073 2.00000 46 -13.8268 2.00000 47 -13.3576 2.00000 48 -13.3539 2.00000 49 -13.1427 2.00000 50 -13.0685 2.00000 51 -12.9116 2.00000 52 -12.8893 2.00000 53 -12.7091 2.00000 54 -12.5652 2.00000 55 -12.0213 2.00000 56 -11.9537 2.00000 57 -11.6044 2.00000 58 -11.5269 2.00000 59 -11.4763 2.00000 60 -11.3308 2.00000 61 -11.2713 2.00000 62 -11.2106 2.00000 63 -10.9485 2.00000 64 -10.8373 2.00000 65 -10.7702 2.00000 66 -10.7153 2.00000 67 -10.7082 2.00000 68 -10.6903 2.00000 69 -10.6259 2.00000 70 -10.5686 2.00000 71 -10.3348 2.00000 72 -10.2243 2.00000 73 -10.1614 2.00000 74 -10.0772 2.00000 75 -10.0749 2.00000 76 -10.0178 2.00000 77 -9.9262 2.00000 78 -9.9038 2.00000 79 -9.7425 2.00000 80 -9.7155 2.00000 81 -9.6871 2.00000 82 -9.6451 2.00000 83 -9.4863 2.00000 84 -9.3820 2.00000 85 -9.0650 2.00000 86 -8.8882 2.00000 87 -8.7831 2.00000 88 -8.7481 2.00000 89 -8.5667 2.00000 90 -8.5225 2.00000 91 -8.4658 2.00000 92 -8.4559 2.00000 93 -8.3438 2.00000 94 -8.3115 2.00000 95 -8.2032 2.00000 96 -8.1444 2.00000 97 -8.0944 2.00000 98 -8.0939 2.00000 99 -8.0620 2.00000 100 -8.0400 2.00000 101 -8.0319 2.00000 102 -7.9950 2.00000 103 -7.9499 2.00000 104 -7.8878 2.00000 105 -7.8188 2.00000 106 -7.7810 2.00000 107 -7.7284 2.00000 108 -7.6753 2.00000 109 -7.6454 2.00000 110 -7.6277 2.00000 111 -7.6262 2.00000 112 -7.4533 2.00000 113 -7.4258 2.00000 114 -7.4087 2.00000 115 -6.9979 2.00000 116 -6.9619 2.00000 117 -6.8346 2.00000 118 -6.8038 2.00000 119 -6.7372 2.00000 120 -6.7241 2.00000 121 -6.6093 2.00000 122 -6.5667 2.00000 123 -6.3964 2.00000 124 -6.3579 2.00000 125 -6.3198 2.00000 126 -6.2939 2.00000 127 -6.2240 2.00000 128 -6.1892 2.00000 129 -6.1661 2.00000 130 -6.1280 2.00000 131 -6.0883 2.00000 132 -6.0384 2.00000 133 -5.3555 2.00000 134 -5.3179 2.00000 135 -5.2576 2.00000 136 -5.1721 2.00000 137 -4.9583 2.00000 138 -4.9263 2.00000 139 -4.7632 2.00000 140 -4.7217 2.00000 141 -4.4361 2.00000 142 -4.4333 2.00000 143 -4.2905 2.00000 144 -4.2399 2.00000 145 -4.1984 2.00000 146 -4.1508 2.00000 147 -3.8623 2.00000 148 -3.8533 2.00000 149 -3.7017 2.00000 150 -3.6974 2.00000 151 -3.6247 2.00000 152 -3.6161 2.00000 153 -3.4506 2.00000 154 -3.3918 2.00000 155 -2.3582 2.00000 156 -2.3322 2.00000 157 -2.1180 2.00000 158 -2.0691 2.00000 159 -1.8628 1.99993 160 -1.8482 1.99963 161 -1.2662 0.00000 162 -0.5353 0.00000 163 0.2616 0.00000 164 0.2785 0.00000 165 0.6400 0.00000 166 1.0510 0.00000 167 1.4396 0.00000 168 1.5368 0.00000 169 1.7450 0.00000 170 1.8177 0.00000 171 2.1270 0.00000 172 2.2621 0.00000 173 2.4328 0.00000 174 2.4426 0.00000 175 2.5640 0.00000 176 2.6813 0.00000 177 2.7216 0.00000 178 2.9061 0.00000 179 3.0109 0.00000 180 3.0606 0.00000 181 3.1022 0.00000 182 3.1102 0.00000 183 3.2809 0.00000 184 3.3175 0.00000 185 3.3420 0.00000 186 3.4230 0.00000 187 3.4924 0.00000 188 3.6980 0.00000 189 3.7351 0.00000 190 3.7704 0.00000 191 3.8735 0.00000 192 4.0298 0.00000 193 4.1003 0.00000 194 4.1638 0.00000 195 4.1832 0.00000 196 4.3717 0.00000 197 4.4504 0.00000 198 4.5146 0.00000 199 4.5422 0.00000 200 4.6172 0.00000 201 4.7451 0.00000 202 4.7745 0.00000 203 4.8480 0.00000 204 4.9175 0.00000 205 4.9325 0.00000 206 5.0119 0.00000 207 5.0897 0.00000 208 5.1463 0.00000 209 5.2362 0.00000 210 5.3772 0.00000 211 5.3831 0.00000 212 5.4578 0.00000 213 5.4794 0.00000 214 5.5236 0.00000 215 5.6027 0.00000 216 5.6145 0.00000 217 5.6860 0.00000 218 5.7620 0.00000 219 5.7836 0.00000 220 5.8139 0.00000 221 5.8734 0.00000 222 5.9133 0.00000 223 5.9948 0.00000 224 6.0216 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5205 2.00000 2 -28.5205 2.00000 3 -26.4487 2.00000 4 -26.4487 2.00000 5 -25.7184 2.00000 6 -25.7184 2.00000 7 -25.6031 2.00000 8 -25.6031 2.00000 9 -25.3030 2.00000 10 -25.3030 2.00000 11 -25.1551 2.00000 12 -25.1551 2.00000 13 -24.6622 2.00000 14 -24.6622 2.00000 15 -24.3899 2.00000 16 -24.3899 2.00000 17 -24.3452 2.00000 18 -24.3452 2.00000 19 -24.3314 2.00000 20 -24.3314 2.00000 21 -24.0948 2.00000 22 -24.0948 2.00000 23 -23.2781 2.00000 24 -23.2781 2.00000 25 -23.0863 2.00000 26 -23.0863 2.00000 27 -22.1235 2.00000 28 -22.1235 2.00000 29 -21.7472 2.00000 30 -21.7472 2.00000 31 -21.4885 2.00000 32 -21.4885 2.00000 33 -21.2005 2.00000 34 -21.2005 2.00000 35 -20.2533 2.00000 36 -20.2533 2.00000 37 -20.1884 2.00000 38 -20.1884 2.00000 39 -19.9906 2.00000 40 -19.9906 2.00000 41 -14.7089 2.00000 42 -14.7089 2.00000 43 -14.2937 2.00000 44 -14.2937 2.00000 45 -13.6572 2.00000 46 -13.6572 2.00000 47 -13.4809 2.00000 48 -13.4809 2.00000 49 -13.0144 2.00000 50 -13.0144 2.00000 51 -12.9192 2.00000 52 -12.9192 2.00000 53 -12.7477 2.00000 54 -12.7477 2.00000 55 -11.9392 2.00000 56 -11.9392 2.00000 57 -11.6350 2.00000 58 -11.6350 2.00000 59 -11.5041 2.00000 60 -11.5041 2.00000 61 -11.3234 2.00000 62 -11.3234 2.00000 63 -10.8687 2.00000 64 -10.8687 2.00000 65 -10.7593 2.00000 66 -10.7593 2.00000 67 -10.7066 2.00000 68 -10.7066 2.00000 69 -10.6587 2.00000 70 -10.6587 2.00000 71 -10.3039 2.00000 72 -10.3039 2.00000 73 -10.0985 2.00000 74 -10.0985 2.00000 75 -9.9553 2.00000 76 -9.9553 2.00000 77 -9.8813 2.00000 78 -9.8813 2.00000 79 -9.7980 2.00000 80 -9.7980 2.00000 81 -9.6526 2.00000 82 -9.6526 2.00000 83 -9.4984 2.00000 84 -9.4984 2.00000 85 -8.9285 2.00000 86 -8.9285 2.00000 87 -8.7165 2.00000 88 -8.7165 2.00000 89 -8.5388 2.00000 90 -8.5388 2.00000 91 -8.4588 2.00000 92 -8.4588 2.00000 93 -8.4141 2.00000 94 -8.4141 2.00000 95 -8.1673 2.00000 96 -8.1673 2.00000 97 -8.0687 2.00000 98 -8.0687 2.00000 99 -8.0419 2.00000 100 -8.0419 2.00000 101 -7.9528 2.00000 102 -7.9528 2.00000 103 -7.8777 2.00000 104 -7.8777 2.00000 105 -7.7886 2.00000 106 -7.7886 2.00000 107 -7.7364 2.00000 108 -7.7364 2.00000 109 -7.6381 2.00000 110 -7.6381 2.00000 111 -7.4840 2.00000 112 -7.4840 2.00000 113 -7.4035 2.00000 114 -7.4035 2.00000 115 -7.0246 2.00000 116 -7.0246 2.00000 117 -6.8206 2.00000 118 -6.8206 2.00000 119 -6.7733 2.00000 120 -6.7733 2.00000 121 -6.5980 2.00000 122 -6.5980 2.00000 123 -6.3784 2.00000 124 -6.3784 2.00000 125 -6.2904 2.00000 126 -6.2904 2.00000 127 -6.1949 2.00000 128 -6.1949 2.00000 129 -6.0772 2.00000 130 -6.0772 2.00000 131 -6.0161 2.00000 132 -6.0161 2.00000 133 -5.3090 2.00000 134 -5.3090 2.00000 135 -5.1959 2.00000 136 -5.1959 2.00000 137 -4.9642 2.00000 138 -4.9642 2.00000 139 -4.7266 2.00000 140 -4.7266 2.00000 141 -4.4181 2.00000 142 -4.4181 2.00000 143 -4.2590 2.00000 144 -4.2590 2.00000 145 -4.1856 2.00000 146 -4.1856 2.00000 147 -3.8513 2.00000 148 -3.8513 2.00000 149 -3.6963 2.00000 150 -3.6963 2.00000 151 -3.6383 2.00000 152 -3.6383 2.00000 153 -3.4238 2.00000 154 -3.4238 2.00000 155 -2.3495 2.00000 156 -2.3495 2.00000 157 -2.0962 2.00000 158 -2.0962 2.00000 159 -1.8535 1.99979 160 -1.8535 1.99979 161 -1.2033 0.00000 162 -1.2033 0.00000 163 0.3410 0.00000 164 0.3410 0.00000 165 1.1623 0.00000 166 1.1623 0.00000 167 1.4518 0.00000 168 1.4518 0.00000 169 1.8147 0.00000 170 1.8147 0.00000 171 2.0533 0.00000 172 2.0533 0.00000 173 2.4228 0.00000 174 2.4228 0.00000 175 2.6230 0.00000 176 2.6230 0.00000 177 2.8745 0.00000 178 2.8745 0.00000 179 2.9986 0.00000 180 2.9986 0.00000 181 3.0733 0.00000 182 3.0733 0.00000 183 3.2246 0.00000 184 3.2246 0.00000 185 3.3000 0.00000 186 3.3000 0.00000 187 3.5362 0.00000 188 3.5362 0.00000 189 3.7455 0.00000 190 3.7455 0.00000 191 3.9256 0.00000 192 3.9256 0.00000 193 4.2529 0.00000 194 4.2529 0.00000 195 4.3764 0.00000 196 4.3764 0.00000 197 4.4855 0.00000 198 4.4855 0.00000 199 4.5979 0.00000 200 4.5979 0.00000 201 4.7219 0.00000 202 4.7219 0.00000 203 4.9105 0.00000 204 4.9105 0.00000 205 4.9475 0.00000 206 4.9475 0.00000 207 5.0975 0.00000 208 5.0975 0.00000 209 5.1712 0.00000 210 5.1712 0.00000 211 5.4258 0.00000 212 5.4258 0.00000 213 5.5032 0.00000 214 5.5032 0.00000 215 5.5457 0.00000 216 5.5457 0.00000 217 5.6254 0.00000 218 5.6254 0.00000 219 5.7572 0.00000 220 5.7572 0.00000 221 5.8257 0.00000 222 5.8257 0.00000 223 5.9128 0.00000 224 5.9128 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5184 2.00000 2 -28.5179 2.00000 3 -26.4487 2.00000 4 -26.4478 2.00000 5 -25.7120 2.00000 6 -25.6994 2.00000 7 -25.6261 2.00000 8 -25.6183 2.00000 9 -25.3077 2.00000 10 -25.2728 2.00000 11 -25.2130 2.00000 12 -25.1318 2.00000 13 -24.7350 2.00000 14 -24.7296 2.00000 15 -24.4238 2.00000 16 -24.4120 2.00000 17 -24.3445 2.00000 18 -24.3436 2.00000 19 -24.2317 2.00000 20 -24.2161 2.00000 21 -24.1038 2.00000 22 -24.0659 2.00000 23 -23.2852 2.00000 24 -23.2716 2.00000 25 -23.0877 2.00000 26 -23.0859 2.00000 27 -22.1227 2.00000 28 -22.1189 2.00000 29 -21.7825 2.00000 30 -21.7748 2.00000 31 -21.4775 2.00000 32 -21.4438 2.00000 33 -21.2182 2.00000 34 -21.1696 2.00000 35 -20.2710 2.00000 36 -20.2367 2.00000 37 -20.2028 2.00000 38 -20.1999 2.00000 39 -20.0054 2.00000 40 -19.9613 2.00000 41 -14.7926 2.00000 42 -14.7497 2.00000 43 -14.3025 2.00000 44 -14.2855 2.00000 45 -13.7649 2.00000 46 -13.7603 2.00000 47 -13.4509 2.00000 48 -13.4451 2.00000 49 -13.1386 2.00000 50 -13.0995 2.00000 51 -12.9234 2.00000 52 -12.9102 2.00000 53 -12.7062 2.00000 54 -12.5824 2.00000 55 -11.8908 2.00000 56 -11.7929 2.00000 57 -11.6895 2.00000 58 -11.6580 2.00000 59 -11.4391 2.00000 60 -11.3576 2.00000 61 -11.3174 2.00000 62 -11.1374 2.00000 63 -10.9656 2.00000 64 -10.8395 2.00000 65 -10.7719 2.00000 66 -10.7424 2.00000 67 -10.7194 2.00000 68 -10.7041 2.00000 69 -10.6579 2.00000 70 -10.5392 2.00000 71 -10.2610 2.00000 72 -10.2334 2.00000 73 -10.1212 2.00000 74 -10.1159 2.00000 75 -10.0699 2.00000 76 -9.9821 2.00000 77 -9.9261 2.00000 78 -9.9079 2.00000 79 -9.7493 2.00000 80 -9.7151 2.00000 81 -9.6899 2.00000 82 -9.6200 2.00000 83 -9.4708 2.00000 84 -9.4529 2.00000 85 -9.0017 2.00000 86 -8.9616 2.00000 87 -8.8208 2.00000 88 -8.7529 2.00000 89 -8.6077 2.00000 90 -8.5498 2.00000 91 -8.4694 2.00000 92 -8.4616 2.00000 93 -8.3191 2.00000 94 -8.3103 2.00000 95 -8.1862 2.00000 96 -8.1657 2.00000 97 -8.1313 2.00000 98 -8.1292 2.00000 99 -8.0297 2.00000 100 -8.0187 2.00000 101 -7.9938 2.00000 102 -7.9628 2.00000 103 -7.9032 2.00000 104 -7.8586 2.00000 105 -7.8352 2.00000 106 -7.7929 2.00000 107 -7.7285 2.00000 108 -7.6725 2.00000 109 -7.6642 2.00000 110 -7.6243 2.00000 111 -7.4969 2.00000 112 -7.4847 2.00000 113 -7.3853 2.00000 114 -7.3684 2.00000 115 -7.1063 2.00000 116 -6.9625 2.00000 117 -6.9202 2.00000 118 -6.8230 2.00000 119 -6.7953 2.00000 120 -6.6482 2.00000 121 -6.6002 2.00000 122 -6.5894 2.00000 123 -6.3944 2.00000 124 -6.3935 2.00000 125 -6.3389 2.00000 126 -6.2239 2.00000 127 -6.2112 2.00000 128 -6.1983 2.00000 129 -6.1595 2.00000 130 -6.1279 2.00000 131 -6.0654 2.00000 132 -6.0637 2.00000 133 -5.3686 2.00000 134 -5.3010 2.00000 135 -5.2650 2.00000 136 -5.1376 2.00000 137 -4.9649 2.00000 138 -4.8998 2.00000 139 -4.7681 2.00000 140 -4.7603 2.00000 141 -4.4753 2.00000 142 -4.3595 2.00000 143 -4.3133 2.00000 144 -4.2575 2.00000 145 -4.1802 2.00000 146 -4.1504 2.00000 147 -3.8635 2.00000 148 -3.8481 2.00000 149 -3.7442 2.00000 150 -3.6619 2.00000 151 -3.6353 2.00000 152 -3.6336 2.00000 153 -3.4267 2.00000 154 -3.3937 2.00000 155 -2.3710 2.00000 156 -2.3273 2.00000 157 -2.1265 2.00000 158 -2.0572 2.00000 159 -1.8600 1.99990 160 -1.8458 1.99952 161 -0.9925 0.00000 162 -0.8525 0.00000 163 0.1414 0.00000 164 0.1437 0.00000 165 0.8330 0.00000 166 1.0438 0.00000 167 1.5561 0.00000 168 1.5615 0.00000 169 1.9359 0.00000 170 1.9912 0.00000 171 2.0316 0.00000 172 2.1939 0.00000 173 2.4596 0.00000 174 2.5208 0.00000 175 2.6001 0.00000 176 2.6607 0.00000 177 2.8154 0.00000 178 2.8440 0.00000 179 2.9471 0.00000 180 3.0796 0.00000 181 3.1326 0.00000 182 3.1372 0.00000 183 3.1562 0.00000 184 3.2230 0.00000 185 3.2988 0.00000 186 3.3684 0.00000 187 3.6167 0.00000 188 3.6346 0.00000 189 3.6580 0.00000 190 3.6940 0.00000 191 3.8214 0.00000 192 3.8360 0.00000 193 4.1189 0.00000 194 4.1223 0.00000 195 4.2991 0.00000 196 4.3261 0.00000 197 4.4197 0.00000 198 4.4368 0.00000 199 4.6078 0.00000 200 4.6617 0.00000 201 4.7586 0.00000 202 4.8302 0.00000 203 4.8340 0.00000 204 4.9291 0.00000 205 4.9499 0.00000 206 4.9831 0.00000 207 5.0545 0.00000 208 5.1396 0.00000 209 5.2163 0.00000 210 5.3449 0.00000 211 5.4032 0.00000 212 5.4277 0.00000 213 5.4860 0.00000 214 5.5493 0.00000 215 5.6212 0.00000 216 5.6244 0.00000 217 5.6868 0.00000 218 5.6899 0.00000 219 5.7460 0.00000 220 5.7669 0.00000 221 5.8510 0.00000 222 5.8570 0.00000 223 5.9484 0.00000 224 6.0167 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.961 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.915 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.351 0.002 -0.001 -0.005 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.003 -0.010 10.350 -0.001 -0.001 14.570 -0.002 -0.002 0.007 0.026 -0.001 10.351 0.002 -0.002 14.571 0.003 -0.003 -0.010 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.046 0.017 -0.002 0.006 -0.003 0.010 0.021 -0.012 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.001 -0.019 -0.046 0.001 0.011 0.097 -0.009 -0.001 -0.011 0.001 -0.003 0.002 0.005 0.014 -0.004 0.017 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.001 -0.001 0.001 0.004 0.014 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.024 -0.001 -0.019 -0.004 0.008 0.002 0.001 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289164 Edisp (eV): -5.31080 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78740.67791 79037.15903-85607.56561 -365.77275 393.24295 268.59272 Hartree 83485.72279 83791.04810-77847.67926 -174.33672 193.85882 170.26137 E(xc) -1470.43660 -1470.17370 -1473.80304 -0.89560 1.00505 0.65909 Local ************************159086.43632 501.18949 -547.99913 -422.51177 n-local -842.84885 -835.70846 -856.02562 -3.12468 1.13862 0.80667 augment 206.30458 209.42295 220.24126 2.46634 -2.52793 -0.96949 Kinetic 6055.82479 6087.41729 6269.20560 40.48522 -37.80809 -17.76361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71675 -6.49217 -5.80372 0.07219 -0.10857 -0.01841 ------------------------------------------------------------------------------------- Total 2.57258 -0.11602 -2.25543 0.08348 0.80172 -0.94343 in kB 2.22066 -0.10015 -1.94689 0.07206 0.69204 -0.81437 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+01 0.295E+01 0.146E+03 -.309E+01 -.239E+01 -.147E+03 -.643E+00 -.585E+00 0.157E+01 0.508E-03 0.142E-03 0.177E-03 0.366E+01 0.295E+01 0.146E+03 -.309E+01 -.239E+01 -.147E+03 -.643E+00 -.585E+00 0.157E+01 0.508E-03 0.142E-03 0.177E-03 0.268E+00 0.561E+00 -.277E+03 -.471E+00 -.108E+01 0.276E+03 0.197E+00 0.570E+00 0.106E+01 0.320E-03 0.735E-04 -.307E-02 0.268E+00 0.561E+00 -.277E+03 -.471E+00 -.108E+01 0.276E+03 0.197E+00 0.570E+00 0.106E+01 0.320E-03 0.734E-04 -.307E-02 -.999E+01 -.786E+01 -.288E+03 0.848E+01 0.933E+01 0.283E+03 0.145E+01 -.139E+01 0.571E+01 0.776E-03 0.567E-03 0.776E-03 0.324E+01 -.109E+01 0.992E+03 -.481E+01 -.209E+01 -.998E+03 0.155E+01 0.317E+01 0.616E+01 -.350E-03 0.213E-03 -.954E-03 -.999E+01 -.786E+01 -.288E+03 0.848E+01 0.933E+01 0.283E+03 0.145E+01 -.139E+01 0.571E+01 0.776E-03 0.567E-03 0.776E-03 0.324E+01 -.109E+01 0.992E+03 -.481E+01 -.209E+01 -.998E+03 0.155E+01 0.317E+01 0.616E+01 -.350E-03 0.213E-03 -.954E-03 -.187E+03 0.107E+03 -.173E+03 0.223E+03 -.129E+03 0.162E+03 -.352E+02 0.216E+02 0.108E+02 0.484E-03 0.180E-03 0.998E-03 0.214E+03 -.144E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.254E+02 0.181E+02 -.109E-02 -.963E-03 -.142E-02 -.187E+03 0.107E+03 -.173E+03 0.223E+03 -.129E+03 0.162E+03 -.352E+02 0.216E+02 0.108E+02 0.484E-03 0.180E-03 0.998E-03 0.214E+03 -.144E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.254E+02 0.181E+02 -.109E-02 -.962E-03 -.142E-02 -.253E+02 -.900E+02 -.851E+03 0.286E+02 0.101E+03 0.882E+03 -.330E+01 -.109E+02 -.306E+02 0.696E-03 0.266E-03 -.423E-02 -.149E+02 0.235E+03 0.125E+04 0.178E+02 -.277E+03 -.129E+04 -.285E+01 0.424E+02 0.329E+02 0.347E-04 -.266E-03 -.112E-02 -.253E+02 -.900E+02 -.851E+03 0.286E+02 0.101E+03 0.882E+03 -.330E+01 -.109E+02 -.306E+02 0.697E-03 0.266E-03 -.423E-02 -.149E+02 0.235E+03 0.125E+04 0.178E+02 -.277E+03 -.129E+04 -.285E+01 0.424E+02 0.329E+02 0.346E-04 -.266E-03 -.112E-02 0.124E+02 -.198E+03 0.424E+02 -.158E+02 0.238E+03 -.738E+02 0.346E+01 -.399E+02 0.314E+02 -.208E-03 0.130E-02 0.376E-02 0.611E+02 0.993E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.510E+01 0.135E+02 -.295E+02 -.113E-02 0.454E-04 0.617E-03 0.124E+02 -.198E+03 0.424E+02 -.158E+02 0.238E+03 -.738E+02 0.346E+01 -.399E+02 0.314E+02 -.208E-03 0.130E-02 0.376E-02 0.611E+02 0.993E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.510E+01 0.135E+02 -.295E+02 -.113E-02 0.456E-04 0.617E-03 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.247E+03 0.340E+02 0.271E+02 0.639E+01 0.185E-02 0.165E-02 0.103E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.759E+01 -.176E-03 0.149E-03 -.127E-02 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.247E+03 0.340E+02 0.271E+02 0.639E+01 0.185E-02 0.165E-02 0.103E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.759E+01 -.176E-03 0.148E-03 -.127E-02 -.875E+01 -.165E+02 0.203E+03 -.485E+01 0.126E+02 -.239E+03 0.136E+02 0.394E+01 0.361E+02 -.165E-02 -.362E-03 0.329E-02 0.154E+02 0.321E+02 0.591E+03 -.662E+01 -.433E+02 -.565E+03 -.882E+01 0.112E+02 -.264E+02 0.883E-03 -.272E-02 -.188E-02 -.875E+01 -.165E+02 0.203E+03 -.485E+01 0.126E+02 -.239E+03 0.136E+02 0.394E+01 0.361E+02 -.165E-02 -.361E-03 0.329E-02 0.154E+02 0.321E+02 0.591E+03 -.662E+01 -.433E+02 -.565E+03 -.882E+01 0.112E+02 -.264E+02 0.883E-03 -.272E-02 -.188E-02 -.393E+02 0.392E+02 0.893E+02 0.767E+02 -.459E+02 -.727E+02 -.374E+02 0.660E+01 -.166E+02 -.288E-02 0.366E-02 0.492E-03 0.470E+02 -.555E+02 0.743E+03 -.707E+02 0.629E+02 -.733E+03 0.237E+02 -.747E+01 -.105E+02 -.931E-03 -.131E-02 0.817E-03 -.393E+02 0.392E+02 0.893E+02 0.767E+02 -.459E+02 -.727E+02 -.374E+02 0.660E+01 -.166E+02 -.288E-02 0.366E-02 0.492E-03 0.470E+02 -.555E+02 0.743E+03 -.707E+02 0.629E+02 -.733E+03 0.237E+02 -.747E+01 -.105E+02 -.931E-03 -.131E-02 0.817E-03 0.566E+02 -.325E+02 0.168E+03 -.771E+02 0.420E+02 -.137E+03 0.205E+02 -.946E+01 -.311E+02 0.417E-03 -.184E-02 0.316E-02 -.584E+02 -.972E+01 0.519E+03 0.444E+02 -.365E+01 -.493E+03 0.140E+02 0.134E+02 -.259E+02 0.187E-02 -.693E-04 -.194E-02 0.566E+02 -.325E+02 0.168E+03 -.771E+02 0.420E+02 -.137E+03 0.205E+02 -.946E+01 -.311E+02 0.417E-03 -.184E-02 0.316E-02 -.584E+02 -.972E+01 0.519E+03 0.444E+02 -.365E+01 -.493E+03 0.140E+02 0.134E+02 -.259E+02 0.187E-02 -.690E-04 -.194E-02 0.497E+01 -.781E+01 -.746E+03 -.231E+02 0.899E+01 0.774E+03 0.182E+02 -.105E+01 -.276E+02 0.186E-02 -.293E-02 -.464E-02 0.262E+02 0.622E+01 -.108E+04 -.446E+02 0.113E+02 0.111E+04 0.184E+02 -.175E+02 -.283E+02 -.776E-03 -.462E-03 -.101E-01 0.497E+01 -.781E+01 -.746E+03 -.231E+02 0.899E+01 0.774E+03 0.182E+02 -.105E+01 -.276E+02 0.186E-02 -.293E-02 -.464E-02 0.262E+02 0.622E+01 -.108E+04 -.446E+02 0.113E+02 0.111E+04 0.184E+02 -.175E+02 -.283E+02 -.777E-03 -.463E-03 -.101E-01 0.217E+01 -.192E+00 -.791E+03 0.133E+02 0.211E+01 0.818E+03 -.155E+02 -.189E+01 -.271E+02 0.390E-03 0.114E-02 -.718E-02 -.310E+02 0.206E+02 -.108E+04 0.593E+02 -.945E+01 0.111E+04 -.284E+02 -.112E+02 -.260E+02 -.490E-03 0.232E-02 -.135E-01 0.217E+01 -.192E+00 -.791E+03 0.133E+02 0.211E+01 0.818E+03 -.155E+02 -.189E+01 -.271E+02 0.390E-03 0.114E-02 -.718E-02 -.310E+02 0.206E+02 -.108E+04 0.593E+02 -.945E+01 0.111E+04 -.284E+02 -.112E+02 -.260E+02 -.490E-03 0.232E-02 -.135E-01 -.316E+02 -.421E+02 -.110E+04 0.563E+02 0.528E+02 0.107E+04 -.248E+02 -.107E+02 0.331E+02 0.751E-03 0.327E-03 -.998E-02 0.649E+01 -.980E+01 -.402E+03 -.499E+01 0.242E+02 0.427E+03 -.155E+01 -.144E+02 -.245E+02 0.137E-02 0.187E-02 -.235E-02 -.316E+02 -.421E+02 -.110E+04 0.563E+02 0.528E+02 0.107E+04 -.248E+02 -.107E+02 0.331E+02 0.751E-03 0.327E-03 -.998E-02 0.649E+01 -.980E+01 -.402E+03 -.499E+01 0.242E+02 0.427E+03 -.155E+01 -.144E+02 -.245E+02 0.137E-02 0.187E-02 -.235E-02 0.117E+02 -.503E+02 -.265E+02 -.137E+02 0.564E+02 0.319E+02 0.198E+01 -.611E+01 -.531E+01 0.139E-03 -.692E-04 0.319E-03 0.141E+01 0.131E+02 0.175E+03 0.345E+00 -.161E+02 -.180E+03 -.176E+01 0.297E+01 0.472E+01 0.159E-03 -.121E-03 -.208E-03 0.117E+02 -.503E+02 -.265E+02 -.137E+02 0.564E+02 0.319E+02 0.198E+01 -.611E+01 -.531E+01 0.139E-03 -.691E-04 0.319E-03 0.141E+01 0.131E+02 0.175E+03 0.345E+00 -.161E+02 -.180E+03 -.176E+01 0.297E+01 0.472E+01 0.159E-03 -.121E-03 -.208E-03 -.499E+02 0.325E+02 -.315E+01 0.560E+02 -.370E+02 0.643E+01 -.614E+01 0.459E+01 -.322E+01 -.108E-04 0.111E-03 0.334E-03 0.404E+02 -.227E+02 0.131E+03 -.457E+02 0.277E+02 -.133E+03 0.532E+01 -.502E+01 0.197E+01 -.150E-03 0.151E-03 -.817E-04 -.499E+02 0.325E+02 -.315E+01 0.560E+02 -.370E+02 0.643E+01 -.614E+01 0.459E+01 -.322E+01 -.108E-04 0.111E-03 0.334E-03 0.404E+02 -.227E+02 0.131E+03 -.457E+02 0.277E+02 -.133E+03 0.532E+01 -.502E+01 0.197E+01 -.150E-03 0.151E-03 -.817E-04 0.544E+02 0.539E+02 0.450E+02 -.604E+02 -.592E+02 -.468E+02 0.605E+01 0.542E+01 0.176E+01 -.576E-03 -.354E-03 0.347E-03 -.361E+02 -.243E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.407E+00 -.190E-03 0.274E-04 0.882E-04 0.544E+02 0.539E+02 0.450E+02 -.604E+02 -.592E+02 -.468E+02 0.605E+01 0.542E+01 0.176E+01 -.576E-03 -.354E-03 0.347E-03 -.361E+02 -.243E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.407E+00 -.190E-03 0.273E-04 0.883E-04 0.280E+02 -.558E+02 0.262E+02 -.312E+02 0.629E+02 -.272E+02 0.316E+01 -.713E+01 0.103E+01 -.208E-03 0.392E-03 0.318E-03 -.963E+01 0.224E+02 0.191E+03 0.103E+02 -.279E+02 -.195E+03 -.699E+00 0.549E+01 0.466E+01 -.120E-03 0.221E-03 -.834E-04 0.280E+02 -.558E+02 0.262E+02 -.312E+02 0.629E+02 -.272E+02 0.316E+01 -.713E+01 0.103E+01 -.208E-03 0.392E-03 0.318E-03 -.963E+01 0.224E+02 0.191E+03 0.103E+02 -.279E+02 -.195E+03 -.699E+00 0.549E+01 0.466E+01 -.121E-03 0.221E-03 -.834E-04 -.673E+02 -.199E+02 0.736E+02 0.745E+02 0.212E+02 -.766E+02 -.721E+01 -.136E+01 0.306E+01 0.153E-03 0.560E-04 0.273E-03 -.481E+00 -.256E+01 0.161E+03 -.270E+01 0.308E+01 -.166E+03 0.321E+01 -.516E+00 0.458E+01 0.152E-03 -.181E-04 -.235E-04 -.673E+02 -.199E+02 0.736E+02 0.745E+02 0.212E+02 -.766E+02 -.721E+01 -.136E+01 0.306E+01 0.153E-03 0.560E-04 0.273E-03 -.481E+00 -.256E+01 0.161E+03 -.270E+01 0.308E+01 -.166E+03 0.321E+01 -.516E+00 0.458E+01 0.152E-03 -.181E-04 -.235E-04 0.305E+02 0.258E+02 0.828E+02 -.327E+02 -.297E+02 -.868E+02 0.223E+01 0.381E+01 0.391E+01 -.595E-04 -.148E-03 0.140E-03 -.601E+02 -.347E+02 0.113E+03 0.669E+02 0.387E+02 -.114E+03 -.681E+01 -.401E+01 0.152E+01 -.336E-04 -.197E-03 0.100E-03 0.305E+02 0.258E+02 0.828E+02 -.327E+02 -.297E+02 -.868E+02 0.223E+01 0.381E+01 0.391E+01 -.595E-04 -.148E-03 0.140E-03 -.601E+02 -.347E+02 0.113E+03 0.669E+02 0.387E+02 -.114E+03 -.681E+01 -.401E+01 0.152E+01 -.336E-04 -.197E-03 0.100E-03 0.345E+01 -.203E+02 -.403E+02 -.468E+01 0.245E+02 0.347E+02 0.122E+01 -.421E+01 0.560E+01 0.113E-04 -.767E-04 -.491E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.530E+00 0.731E+01 0.228E+01 -.907E-04 0.954E-04 -.165E-02 0.345E+01 -.203E+02 -.403E+02 -.468E+01 0.245E+02 0.347E+02 0.122E+01 -.421E+01 0.560E+01 0.113E-04 -.766E-04 -.491E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.530E+00 0.731E+01 0.228E+01 -.907E-04 0.953E-04 -.165E-02 -.505E+02 0.127E+02 -.103E+03 0.569E+02 -.166E+02 0.101E+03 -.633E+01 0.386E+01 0.138E+01 -.116E-03 -.297E-04 -.804E-03 -.484E+02 -.179E+02 -.144E+03 0.544E+02 0.202E+02 0.141E+03 -.600E+01 -.228E+01 0.341E+01 -.160E-03 0.171E-03 -.189E-02 -.505E+02 0.127E+02 -.103E+03 0.569E+02 -.166E+02 0.101E+03 -.633E+01 0.386E+01 0.138E+01 -.116E-03 -.296E-04 -.804E-03 -.484E+02 -.179E+02 -.144E+03 0.544E+02 0.202E+02 0.141E+03 -.600E+01 -.228E+01 0.341E+01 -.160E-03 0.170E-03 -.189E-02 0.440E+02 0.154E+02 -.105E+03 -.497E+02 -.193E+02 0.103E+03 0.571E+01 0.389E+01 0.165E+01 -.150E-03 -.983E-04 -.103E-02 0.620E+02 -.282E+02 -.162E+03 -.690E+02 0.314E+02 0.160E+03 0.699E+01 -.335E+01 0.197E+01 -.294E-03 0.243E-03 -.224E-02 0.440E+02 0.154E+02 -.105E+03 -.497E+02 -.193E+02 0.103E+03 0.571E+01 0.389E+01 0.165E+01 -.150E-03 -.984E-04 -.103E-02 0.620E+02 -.282E+02 -.162E+03 -.690E+02 0.314E+02 0.160E+03 0.699E+01 -.335E+01 0.197E+01 -.294E-03 0.243E-03 -.224E-02 -.386E+01 -.154E+02 -.502E+02 0.497E+01 0.193E+02 0.450E+02 -.111E+01 -.395E+01 0.519E+01 0.246E-04 -.129E-03 -.335E-03 -.521E+01 0.611E+02 -.142E+03 0.455E+01 -.681E+02 0.139E+03 0.631E+00 0.695E+01 0.300E+01 0.313E-04 -.690E-03 -.221E-02 -.386E+01 -.154E+02 -.502E+02 0.497E+01 0.193E+02 0.450E+02 -.111E+01 -.395E+01 0.519E+01 0.246E-04 -.129E-03 -.335E-03 -.521E+01 0.611E+02 -.142E+03 0.455E+01 -.681E+02 0.139E+03 0.631E+00 0.695E+01 0.300E+01 0.313E-04 -.690E-03 -.221E-02 0.678E+02 -.443E+02 -.213E+03 -.746E+02 0.487E+02 0.215E+03 0.684E+01 -.431E+01 -.245E+01 -.724E-04 -.145E-04 -.141E-02 0.380E+02 0.973E+01 -.706E+01 -.447E+02 -.112E+02 0.307E+01 0.666E+01 0.151E+01 0.391E+01 0.233E-04 -.101E-03 0.104E-03 0.678E+02 -.443E+02 -.213E+03 -.746E+02 0.487E+02 0.215E+03 0.684E+01 -.431E+01 -.245E+01 -.724E-04 -.145E-04 -.141E-02 0.380E+02 0.973E+01 -.706E+01 -.447E+02 -.112E+02 0.307E+01 0.666E+01 0.151E+01 0.391E+01 0.233E-04 -.101E-03 0.104E-03 -.205E+02 0.532E+02 -.244E+03 0.225E+02 -.590E+02 0.249E+03 -.202E+01 0.582E+01 -.578E+01 0.277E-03 -.248E-03 -.112E-02 -.324E+02 0.216E+02 -.557E+01 0.388E+02 -.243E+02 0.156E+01 -.630E+01 0.264E+01 0.396E+01 -.155E-03 0.119E-03 0.142E-03 -.205E+02 0.532E+02 -.244E+03 0.225E+02 -.590E+02 0.249E+03 -.202E+01 0.582E+01 -.578E+01 0.277E-03 -.248E-03 -.112E-02 -.324E+02 0.216E+02 -.557E+01 0.388E+02 -.243E+02 0.156E+01 -.630E+01 0.264E+01 0.396E+01 -.155E-03 0.119E-03 0.142E-03 ----------------------------------------------------------------------------------------------- 0.851E+01 0.397E+02 0.142E+03 0.639E-12 -.135E-12 0.613E-11 -.851E+01 -.397E+02 -.142E+03 0.220E-02 0.453E-02 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23738 -0.10152 15.11599 -0.067303 -0.014466 0.026428 3.36786 4.84877 15.11599 -0.067303 -0.014466 0.026428 6.98688 9.11548 21.21405 -0.009406 0.044859 -0.003936 3.38165 4.16518 21.21405 -0.009406 0.044859 -0.003936 3.23776 8.18664 18.99000 -0.056395 0.075875 -0.018287 3.80771 1.52999 12.62788 -0.019859 -0.017949 0.005145 6.84299 3.23635 18.99000 -0.056395 0.075875 -0.018287 0.20248 6.48028 12.62788 -0.019859 -0.017949 0.005145 0.87678 2.45162 18.75060 0.045238 -0.054291 0.010584 6.30630 7.40805 12.31736 0.066764 0.060547 -0.003378 4.48201 7.40191 18.75060 0.045238 -0.054291 0.010584 2.70106 2.45776 12.31736 0.066764 0.060547 -0.003378 3.34872 8.76170 20.44492 -0.024783 0.024878 0.039734 3.88909 0.37288 11.77510 0.051358 -0.065817 -0.130131 6.95395 3.81140 20.44492 -0.024783 0.024878 0.039734 0.28385 5.32317 11.77510 0.051358 -0.065817 -0.130131 3.08156 9.31098 18.09285 0.009513 -0.071465 0.051300 3.57196 1.00268 14.09472 0.001458 0.036251 0.101522 6.68680 4.36069 18.09285 0.009513 -0.071465 0.051300 -0.03327 5.95297 14.09472 0.001458 0.036251 0.101522 2.07977 7.26068 18.98601 0.050238 0.009557 -0.010826 5.11294 2.29997 12.69746 -0.115470 -0.022594 -0.019775 5.68501 2.31038 18.98601 0.050238 0.009557 -0.010826 1.50770 7.25026 12.69746 -0.115470 -0.022594 -0.019775 1.13385 0.64511 16.50914 0.004991 0.025044 0.020514 5.40479 8.81461 14.22009 -0.050073 0.036262 0.036149 4.73908 5.59541 16.50914 0.004991 0.025044 0.020514 1.79956 3.86431 14.22009 -0.050073 0.036262 0.036149 1.86503 5.20468 16.65234 -0.046201 -0.060293 0.028201 4.85879 4.62777 13.84722 0.055714 -0.004179 -0.020962 5.47027 0.25439 16.65234 -0.046201 -0.060293 0.028201 1.25355 9.57806 13.84722 0.055714 -0.004179 -0.020962 0.52598 7.72451 15.87990 0.036093 0.055691 -0.004950 6.67806 1.91301 14.64552 0.000529 0.044008 -0.049072 4.13122 2.77421 15.87990 0.036093 0.055691 -0.004950 3.07282 6.86331 14.64552 0.000529 0.044008 -0.049072 1.27251 0.59903 20.62197 -0.016734 0.111480 0.023216 1.31827 7.89356 21.97221 -0.023927 0.005350 -0.051085 4.87774 5.54932 20.62197 -0.016734 0.111480 0.023216 4.92350 2.94326 21.97221 -0.023927 0.005350 -0.051085 1.78467 5.45500 20.79076 -0.018071 0.022111 -0.017104 1.91637 2.88015 22.07538 -0.083794 0.011610 -0.113576 5.38990 0.50471 20.79076 -0.018071 0.022111 -0.017104 5.52161 7.83044 22.07538 -0.083794 0.011610 -0.113576 3.47789 5.10010 23.13270 0.004426 -0.008572 0.025289 3.29937 3.30876 19.42024 -0.054752 -0.004034 0.029806 7.08313 0.14980 23.13270 0.004426 -0.008572 0.025289 6.90461 8.25905 19.42024 -0.054752 -0.004034 0.029806 0.91540 1.34805 17.14687 0.024546 -0.021368 -0.000084 5.72226 8.28856 13.38173 0.001136 -0.006155 -0.026185 4.52063 6.29834 17.14687 0.024546 -0.021368 -0.000084 2.11702 3.33827 13.38173 0.001136 -0.006155 -0.026185 1.85079 0.11802 16.90890 0.007148 -0.005450 0.032809 4.71152 9.47806 13.95043 0.038753 -0.047968 0.001376 5.45602 5.06831 16.90890 0.007148 -0.005450 0.032809 1.10629 4.52776 13.95043 0.038753 -0.047968 0.001376 1.14262 4.58259 16.44165 0.083164 0.062770 -0.023323 5.71350 5.14429 13.89667 0.010252 0.010505 -0.008759 4.74785 9.53288 16.44165 0.083164 0.062770 -0.023323 2.10827 0.19399 13.89667 0.010252 0.010505 -0.008759 1.44977 6.09251 16.51384 0.009692 -0.011578 0.009712 4.96994 3.85911 13.21206 -0.015234 0.004577 0.017203 5.05500 1.14222 16.51384 0.009692 -0.011578 0.009712 1.36470 8.80940 13.21206 -0.015234 0.004577 0.017203 1.42104 7.88928 15.49681 -0.029046 -0.013281 0.009503 6.08069 2.02169 13.79422 0.014573 -0.007242 0.032279 5.02628 2.93898 15.49681 -0.029046 -0.013281 0.009503 2.47545 6.97198 13.79422 0.014573 -0.007242 0.032279 0.16339 7.05139 15.17277 -0.006458 -0.053579 -0.018220 0.29722 2.40345 14.44843 -0.001930 -0.012027 0.000878 3.76863 2.10110 15.17277 -0.006458 -0.053579 -0.018220 3.90245 7.35374 14.44843 -0.001930 -0.012027 0.000878 1.10780 1.19314 19.82324 -0.004561 -0.026284 0.015282 1.25701 6.95092 21.66503 0.019534 0.007064 0.030308 4.71304 6.14344 19.82324 -0.004561 -0.026284 0.015282 4.86224 2.00063 21.66503 0.019534 0.007064 0.030308 2.10543 0.08965 20.42776 0.044288 -0.033571 -0.032769 2.14320 8.19825 21.48888 -0.012384 -0.019959 0.050261 5.71066 5.03995 20.42776 0.044288 -0.033571 -0.032769 5.74844 3.24795 21.48888 -0.012384 -0.019959 0.050261 0.97910 4.90321 20.54813 0.019515 0.020749 0.016474 1.05465 3.28573 21.82384 0.038172 -0.161278 -0.050738 4.58433 -0.04708 20.54813 0.019515 0.020749 0.016474 4.65988 8.23602 21.82384 0.038172 -0.161278 -0.050738 1.94838 6.06740 19.99185 0.019955 0.000810 -0.025332 1.82356 1.97500 21.66817 -0.015601 0.034878 0.029473 5.55362 1.11711 19.99185 0.019955 0.000810 -0.025332 5.42879 6.92529 21.66817 -0.015601 0.034878 0.029473 2.68618 5.57617 23.43515 0.005630 0.028781 0.016250 2.46790 3.11146 18.92582 -0.009125 0.012214 -0.034801 6.29142 0.62587 23.43515 0.005630 0.028781 0.016250 6.07313 8.06176 18.92582 -0.009125 0.012214 -0.034801 0.07985 -0.51409 23.81339 -0.009547 0.006358 0.019174 0.47670 7.92378 18.92046 0.027972 -0.008832 -0.015573 3.68508 4.43621 23.81339 -0.009547 0.006358 0.019174 4.08193 2.97349 18.92046 0.027972 -0.008832 -0.015573 ----------------------------------------------------------------------------------- total drift: -0.004552 -0.002979 0.003082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6923458309 eV energy without entropy= -504.6921718645 energy(sigma->0) = -504.69225885 d Force = 0.6305921E-02[ 0.161E-02, 0.110E-01] d Energy = 0.6276263E-02 0.297E-04 d Force = 0.1597138E+02[ 0.162E+02, 0.157E+02] d Ewald = 0.1597212E+02-0.738E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1136392E-02 (-0.5086089E-01) number of electron 319.9999985 magnetization augmentation part 24.2898794 magnetization free energy = -0.499380404067E+03 energy without entropy= -0.499380246305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9200122E-03 (-0.9971137E-03) number of electron 319.9999985 magnetization augmentation part 24.2901568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.499381324079E+03 energy without entropy= -0.499381177434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4988597E-04 (-0.1473334E-04) number of electron 319.9999985 magnetization augmentation part 24.2902716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.0268 1.8596 free energy = -0.499381274193E+03 energy without entropy= -0.499381133413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3832607E-05 (-0.1164159E-04) number of electron 319.9999985 magnetization augmentation part 24.2903074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 2.1788 1.0158 1.0158 free energy = -0.499381270360E+03 energy without entropy= -0.499381136197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4219200E-05 (-0.2005361E-05) number of electron 319.9999985 magnetization augmentation part 24.2903074 magnetization free energy = -0.499381274580E+03 energy without entropy= -0.499381141812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5649 2 -41.5649 3 -44.6735 4 -44.6735 5-100.0927 6 -95.9432 7-100.0927 8 -95.9432 9 -79.8828 10 -75.6004 11 -79.8828 12 -75.6004 13 -80.1613 14 -75.1971 15 -80.1613 16 -75.1971 17 -79.4117 18 -76.0942 19 -79.4117 20 -76.0942 21 -79.7664 22 -75.8761 23 -79.7664 24 -75.8761 25 -78.5249 26 -77.0018 27 -78.5249 28 -77.0018 29 -78.3690 30 -76.5989 31 -78.3690 32 -76.5989 33 -77.5106 34 -77.2219 35 -77.5106 36 -77.2219 37 -80.8247 38 -80.7759 39 -80.8247 40 -80.7759 41 -80.6980 42 -80.8101 43 -80.6980 44 -80.8101 45 -81.7331 46 -79.9724 47 -81.7331 48 -79.9724 49 -42.4569 50 -39.3600 51 -42.4569 52 -39.3600 53 -42.3228 54 -40.3509 55 -42.3228 56 -40.3509 57 -42.2673 58 -39.8249 59 -42.2673 60 -39.8249 61 -41.7829 62 -39.6804 63 -41.7829 64 -39.6804 65 -41.3091 66 -39.5974 67 -41.3091 68 -39.5974 69 -39.9848 70 -40.9456 71 -39.9848 72 -40.9456 73 -43.7702 74 -44.2663 75 -43.7702 76 -44.2663 77 -44.1799 78 -44.0701 79 -44.1799 80 -44.0701 81 -43.9102 82 -44.5627 83 -43.9102 84 -44.5627 85 -43.5077 86 -44.1061 87 -43.5077 88 -44.1061 89 -45.6163 90 -43.3422 91 -45.6163 92 -43.3422 93 -45.5337 94 -43.2972 95 -45.5337 96 -43.2972 E-fermi : -1.7228 XC(G=0): -4.2542 alpha+bet : -3.1374 Fermi energy: -1.7227799839 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5318 2.00000 2 -28.5137 2.00000 3 -26.4504 2.00000 4 -26.4410 2.00000 5 -25.7706 2.00000 6 -25.6776 2.00000 7 -25.5794 2.00000 8 -25.5088 2.00000 9 -25.4907 2.00000 10 -25.2895 2.00000 11 -25.1243 2.00000 12 -25.1118 2.00000 13 -24.6697 2.00000 14 -24.6646 2.00000 15 -24.4072 2.00000 16 -24.3836 2.00000 17 -24.3583 2.00000 18 -24.3376 2.00000 19 -24.3362 2.00000 20 -24.3279 2.00000 21 -24.1523 2.00000 22 -24.0480 2.00000 23 -23.2910 2.00000 24 -23.2687 2.00000 25 -23.0835 2.00000 26 -23.0829 2.00000 27 -22.1225 2.00000 28 -22.1212 2.00000 29 -21.7546 2.00000 30 -21.7465 2.00000 31 -21.5339 2.00000 32 -21.4493 2.00000 33 -21.2537 2.00000 34 -21.1493 2.00000 35 -20.2911 2.00000 36 -20.2286 2.00000 37 -20.2067 2.00000 38 -20.1740 2.00000 39 -20.0272 2.00000 40 -19.9590 2.00000 41 -14.8617 2.00000 42 -14.4527 2.00000 43 -14.2984 2.00000 44 -14.2786 2.00000 45 -13.8986 2.00000 46 -13.7784 2.00000 47 -13.4918 2.00000 48 -13.2354 2.00000 49 -13.0298 2.00000 50 -12.9934 2.00000 51 -12.9604 2.00000 52 -12.8752 2.00000 53 -12.7489 2.00000 54 -12.6287 2.00000 55 -12.1192 2.00000 56 -11.8994 2.00000 57 -11.7472 2.00000 58 -11.6284 2.00000 59 -11.5809 2.00000 60 -11.3870 2.00000 61 -11.3377 2.00000 62 -11.2199 2.00000 63 -10.9876 2.00000 64 -10.8147 2.00000 65 -10.7993 2.00000 66 -10.7843 2.00000 67 -10.6809 2.00000 68 -10.6326 2.00000 69 -10.5959 2.00000 70 -10.5156 2.00000 71 -10.4586 2.00000 72 -10.2380 2.00000 73 -10.1847 2.00000 74 -10.0749 2.00000 75 -10.0675 2.00000 76 -9.9778 2.00000 77 -9.9144 2.00000 78 -9.8123 2.00000 79 -9.7972 2.00000 80 -9.7241 2.00000 81 -9.6741 2.00000 82 -9.6723 2.00000 83 -9.5467 2.00000 84 -9.4131 2.00000 85 -9.1219 2.00000 86 -8.8992 2.00000 87 -8.7164 2.00000 88 -8.6636 2.00000 89 -8.5522 2.00000 90 -8.4863 2.00000 91 -8.4761 2.00000 92 -8.4278 2.00000 93 -8.4277 2.00000 94 -8.3668 2.00000 95 -8.2022 2.00000 96 -8.1556 2.00000 97 -8.1013 2.00000 98 -8.0282 2.00000 99 -7.9969 2.00000 100 -7.9882 2.00000 101 -7.9833 2.00000 102 -7.9412 2.00000 103 -7.8843 2.00000 104 -7.8543 2.00000 105 -7.8445 2.00000 106 -7.8170 2.00000 107 -7.7408 2.00000 108 -7.7375 2.00000 109 -7.7192 2.00000 110 -7.6684 2.00000 111 -7.6111 2.00000 112 -7.4775 2.00000 113 -7.4174 2.00000 114 -7.2573 2.00000 115 -7.0556 2.00000 116 -6.8804 2.00000 117 -6.8412 2.00000 118 -6.7732 2.00000 119 -6.7302 2.00000 120 -6.6856 2.00000 121 -6.6622 2.00000 122 -6.6557 2.00000 123 -6.4291 2.00000 124 -6.4245 2.00000 125 -6.3043 2.00000 126 -6.2794 2.00000 127 -6.2122 2.00000 128 -6.2001 2.00000 129 -6.1716 2.00000 130 -6.0380 2.00000 131 -6.0001 2.00000 132 -5.9578 2.00000 133 -5.3746 2.00000 134 -5.2851 2.00000 135 -5.2638 2.00000 136 -5.1528 2.00000 137 -4.9779 2.00000 138 -4.9267 2.00000 139 -4.7778 2.00000 140 -4.6865 2.00000 141 -4.4447 2.00000 142 -4.4232 2.00000 143 -4.3473 2.00000 144 -4.2172 2.00000 145 -4.2029 2.00000 146 -4.0792 2.00000 147 -3.8487 2.00000 148 -3.8269 2.00000 149 -3.7434 2.00000 150 -3.7163 2.00000 151 -3.6286 2.00000 152 -3.5913 2.00000 153 -3.4964 2.00000 154 -3.3760 2.00000 155 -2.3874 2.00000 156 -2.3319 2.00000 157 -2.1491 2.00000 158 -2.0502 2.00000 159 -1.8663 1.99995 160 -1.8360 1.99864 161 -1.6187 0.00323 162 -0.4200 0.00000 163 -0.0509 0.00000 164 0.2800 0.00000 165 0.8744 0.00000 166 1.1635 0.00000 167 1.4025 0.00000 168 1.8031 0.00000 169 1.8955 0.00000 170 1.9338 0.00000 171 1.9636 0.00000 172 2.1600 0.00000 173 2.4111 0.00000 174 2.5129 0.00000 175 2.6714 0.00000 176 2.7158 0.00000 177 2.8143 0.00000 178 2.9029 0.00000 179 2.9475 0.00000 180 2.9509 0.00000 181 2.9770 0.00000 182 3.0777 0.00000 183 3.0997 0.00000 184 3.2335 0.00000 185 3.2403 0.00000 186 3.4821 0.00000 187 3.4951 0.00000 188 3.7062 0.00000 189 3.7575 0.00000 190 3.7826 0.00000 191 3.8307 0.00000 192 3.9251 0.00000 193 4.0606 0.00000 194 4.1156 0.00000 195 4.1881 0.00000 196 4.1986 0.00000 197 4.3131 0.00000 198 4.4032 0.00000 199 4.4770 0.00000 200 4.5305 0.00000 201 4.6688 0.00000 202 4.8577 0.00000 203 4.8772 0.00000 204 5.0013 0.00000 205 5.1194 0.00000 206 5.1992 0.00000 207 5.2452 0.00000 208 5.2457 0.00000 209 5.3067 0.00000 210 5.3104 0.00000 211 5.4074 0.00000 212 5.4215 0.00000 213 5.5192 0.00000 214 5.5704 0.00000 215 5.6422 0.00000 216 5.6519 0.00000 217 5.7119 0.00000 218 5.7806 0.00000 219 5.7812 0.00000 220 5.8680 0.00000 221 5.9303 0.00000 222 5.9586 0.00000 223 5.9735 0.00000 224 6.0263 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5250 2.00000 2 -28.5159 2.00000 3 -26.4477 2.00000 4 -26.4430 2.00000 5 -25.7525 2.00000 6 -25.7079 2.00000 7 -25.5616 2.00000 8 -25.5270 2.00000 9 -25.4430 2.00000 10 -25.3411 2.00000 11 -25.1323 2.00000 12 -25.1255 2.00000 13 -24.7361 2.00000 14 -24.7219 2.00000 15 -24.4266 2.00000 16 -24.4144 2.00000 17 -24.3518 2.00000 18 -24.3407 2.00000 19 -24.2404 2.00000 20 -24.2145 2.00000 21 -24.1267 2.00000 22 -24.0542 2.00000 23 -23.2863 2.00000 24 -23.2750 2.00000 25 -23.0837 2.00000 26 -23.0834 2.00000 27 -22.1193 2.00000 28 -22.1189 2.00000 29 -21.7811 2.00000 30 -21.7796 2.00000 31 -21.4910 2.00000 32 -21.4474 2.00000 33 -21.2187 2.00000 34 -21.1701 2.00000 35 -20.2723 2.00000 36 -20.2353 2.00000 37 -20.2104 2.00000 38 -20.1999 2.00000 39 -20.0043 2.00000 40 -19.9702 2.00000 41 -14.8441 2.00000 42 -14.6661 2.00000 43 -14.2950 2.00000 44 -14.2841 2.00000 45 -13.9102 2.00000 46 -13.8299 2.00000 47 -13.3590 2.00000 48 -13.3566 2.00000 49 -13.1457 2.00000 50 -13.0707 2.00000 51 -12.9068 2.00000 52 -12.8863 2.00000 53 -12.7108 2.00000 54 -12.5671 2.00000 55 -12.0234 2.00000 56 -11.9556 2.00000 57 -11.6059 2.00000 58 -11.5272 2.00000 59 -11.4783 2.00000 60 -11.3319 2.00000 61 -11.2711 2.00000 62 -11.2125 2.00000 63 -10.9499 2.00000 64 -10.8358 2.00000 65 -10.7735 2.00000 66 -10.7143 2.00000 67 -10.7116 2.00000 68 -10.6882 2.00000 69 -10.6278 2.00000 70 -10.5668 2.00000 71 -10.3355 2.00000 72 -10.2249 2.00000 73 -10.1615 2.00000 74 -10.0778 2.00000 75 -10.0769 2.00000 76 -10.0196 2.00000 77 -9.9283 2.00000 78 -9.9058 2.00000 79 -9.7446 2.00000 80 -9.7172 2.00000 81 -9.6893 2.00000 82 -9.6467 2.00000 83 -9.4898 2.00000 84 -9.3857 2.00000 85 -9.0673 2.00000 86 -8.8907 2.00000 87 -8.7852 2.00000 88 -8.7501 2.00000 89 -8.5675 2.00000 90 -8.5257 2.00000 91 -8.4650 2.00000 92 -8.4540 2.00000 93 -8.3454 2.00000 94 -8.3130 2.00000 95 -8.2056 2.00000 96 -8.1461 2.00000 97 -8.0952 2.00000 98 -8.0946 2.00000 99 -8.0637 2.00000 100 -8.0414 2.00000 101 -8.0340 2.00000 102 -7.9966 2.00000 103 -7.9514 2.00000 104 -7.8887 2.00000 105 -7.8206 2.00000 106 -7.7823 2.00000 107 -7.7296 2.00000 108 -7.6771 2.00000 109 -7.6474 2.00000 110 -7.6279 2.00000 111 -7.6256 2.00000 112 -7.4552 2.00000 113 -7.4266 2.00000 114 -7.4097 2.00000 115 -7.0006 2.00000 116 -6.9645 2.00000 117 -6.8369 2.00000 118 -6.8064 2.00000 119 -6.7402 2.00000 120 -6.7265 2.00000 121 -6.6101 2.00000 122 -6.5679 2.00000 123 -6.3997 2.00000 124 -6.3615 2.00000 125 -6.3233 2.00000 126 -6.2968 2.00000 127 -6.2258 2.00000 128 -6.1905 2.00000 129 -6.1675 2.00000 130 -6.1298 2.00000 131 -6.0903 2.00000 132 -6.0405 2.00000 133 -5.3575 2.00000 134 -5.3194 2.00000 135 -5.2571 2.00000 136 -5.1713 2.00000 137 -4.9588 2.00000 138 -4.9267 2.00000 139 -4.7643 2.00000 140 -4.7236 2.00000 141 -4.4385 2.00000 142 -4.4354 2.00000 143 -4.2930 2.00000 144 -4.2422 2.00000 145 -4.2006 2.00000 146 -4.1530 2.00000 147 -3.8641 2.00000 148 -3.8550 2.00000 149 -3.7045 2.00000 150 -3.7006 2.00000 151 -3.6276 2.00000 152 -3.6188 2.00000 153 -3.4542 2.00000 154 -3.3954 2.00000 155 -2.3606 2.00000 156 -2.3346 2.00000 157 -2.1207 2.00000 158 -2.0718 2.00000 159 -1.8659 1.99995 160 -1.8514 1.99972 161 -1.2632 0.00000 162 -0.5313 0.00000 163 0.2638 0.00000 164 0.2809 0.00000 165 0.6449 0.00000 166 1.0530 0.00000 167 1.4444 0.00000 168 1.5354 0.00000 169 1.7479 0.00000 170 1.8168 0.00000 171 2.1278 0.00000 172 2.2641 0.00000 173 2.4342 0.00000 174 2.4484 0.00000 175 2.5638 0.00000 176 2.6873 0.00000 177 2.7238 0.00000 178 2.9077 0.00000 179 3.0126 0.00000 180 3.0625 0.00000 181 3.0998 0.00000 182 3.1105 0.00000 183 3.2858 0.00000 184 3.3205 0.00000 185 3.3509 0.00000 186 3.4282 0.00000 187 3.5005 0.00000 188 3.7022 0.00000 189 3.7411 0.00000 190 3.7734 0.00000 191 3.8862 0.00000 192 4.0329 0.00000 193 4.1056 0.00000 194 4.1831 0.00000 195 4.1923 0.00000 196 4.3728 0.00000 197 4.4553 0.00000 198 4.5158 0.00000 199 4.5590 0.00000 200 4.6169 0.00000 201 4.7598 0.00000 202 4.7826 0.00000 203 4.8537 0.00000 204 4.9185 0.00000 205 4.9398 0.00000 206 5.0171 0.00000 207 5.0960 0.00000 208 5.1540 0.00000 209 5.2420 0.00000 210 5.3841 0.00000 211 5.3896 0.00000 212 5.4578 0.00000 213 5.4910 0.00000 214 5.5263 0.00000 215 5.6063 0.00000 216 5.6264 0.00000 217 5.6892 0.00000 218 5.7604 0.00000 219 5.7839 0.00000 220 5.8132 0.00000 221 5.8741 0.00000 222 5.9134 0.00000 223 5.9987 0.00000 224 6.0237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5228 2.00000 2 -28.5228 2.00000 3 -26.4457 2.00000 4 -26.4457 2.00000 5 -25.7176 2.00000 6 -25.7176 2.00000 7 -25.6037 2.00000 8 -25.6037 2.00000 9 -25.3035 2.00000 10 -25.3035 2.00000 11 -25.1564 2.00000 12 -25.1564 2.00000 13 -24.6662 2.00000 14 -24.6662 2.00000 15 -24.3957 2.00000 16 -24.3957 2.00000 17 -24.3474 2.00000 18 -24.3474 2.00000 19 -24.3323 2.00000 20 -24.3323 2.00000 21 -24.0961 2.00000 22 -24.0961 2.00000 23 -23.2802 2.00000 24 -23.2802 2.00000 25 -23.0834 2.00000 26 -23.0834 2.00000 27 -22.1219 2.00000 28 -22.1219 2.00000 29 -21.7519 2.00000 30 -21.7519 2.00000 31 -21.4893 2.00000 32 -21.4893 2.00000 33 -21.2057 2.00000 34 -21.2057 2.00000 35 -20.2558 2.00000 36 -20.2558 2.00000 37 -20.1896 2.00000 38 -20.1896 2.00000 39 -19.9945 2.00000 40 -19.9945 2.00000 41 -14.7119 2.00000 42 -14.7119 2.00000 43 -14.2903 2.00000 44 -14.2903 2.00000 45 -13.6604 2.00000 46 -13.6604 2.00000 47 -13.4829 2.00000 48 -13.4829 2.00000 49 -13.0124 2.00000 50 -13.0124 2.00000 51 -12.9231 2.00000 52 -12.9231 2.00000 53 -12.7467 2.00000 54 -12.7467 2.00000 55 -11.9416 2.00000 56 -11.9416 2.00000 57 -11.6360 2.00000 58 -11.6360 2.00000 59 -11.5063 2.00000 60 -11.5063 2.00000 61 -11.3228 2.00000 62 -11.3228 2.00000 63 -10.8701 2.00000 64 -10.8701 2.00000 65 -10.7586 2.00000 66 -10.7586 2.00000 67 -10.7085 2.00000 68 -10.7085 2.00000 69 -10.6577 2.00000 70 -10.6577 2.00000 71 -10.3045 2.00000 72 -10.3045 2.00000 73 -10.0996 2.00000 74 -10.0996 2.00000 75 -9.9579 2.00000 76 -9.9579 2.00000 77 -9.8828 2.00000 78 -9.8828 2.00000 79 -9.8003 2.00000 80 -9.8003 2.00000 81 -9.6538 2.00000 82 -9.6538 2.00000 83 -9.5022 2.00000 84 -9.5022 2.00000 85 -8.9310 2.00000 86 -8.9310 2.00000 87 -8.7185 2.00000 88 -8.7185 2.00000 89 -8.5391 2.00000 90 -8.5391 2.00000 91 -8.4607 2.00000 92 -8.4607 2.00000 93 -8.4133 2.00000 94 -8.4133 2.00000 95 -8.1689 2.00000 96 -8.1689 2.00000 97 -8.0704 2.00000 98 -8.0704 2.00000 99 -8.0433 2.00000 100 -8.0433 2.00000 101 -7.9541 2.00000 102 -7.9541 2.00000 103 -7.8796 2.00000 104 -7.8796 2.00000 105 -7.7902 2.00000 106 -7.7902 2.00000 107 -7.7382 2.00000 108 -7.7382 2.00000 109 -7.6367 2.00000 110 -7.6367 2.00000 111 -7.4863 2.00000 112 -7.4863 2.00000 113 -7.4049 2.00000 114 -7.4049 2.00000 115 -7.0268 2.00000 116 -7.0268 2.00000 117 -6.8225 2.00000 118 -6.8225 2.00000 119 -6.7754 2.00000 120 -6.7754 2.00000 121 -6.6006 2.00000 122 -6.6006 2.00000 123 -6.3808 2.00000 124 -6.3808 2.00000 125 -6.2940 2.00000 126 -6.2940 2.00000 127 -6.1963 2.00000 128 -6.1963 2.00000 129 -6.0793 2.00000 130 -6.0793 2.00000 131 -6.0183 2.00000 132 -6.0183 2.00000 133 -5.3112 2.00000 134 -5.3112 2.00000 135 -5.1947 2.00000 136 -5.1947 2.00000 137 -4.9647 2.00000 138 -4.9647 2.00000 139 -4.7285 2.00000 140 -4.7285 2.00000 141 -4.4199 2.00000 142 -4.4199 2.00000 143 -4.2614 2.00000 144 -4.2614 2.00000 145 -4.1880 2.00000 146 -4.1880 2.00000 147 -3.8529 2.00000 148 -3.8529 2.00000 149 -3.6996 2.00000 150 -3.6996 2.00000 151 -3.6408 2.00000 152 -3.6408 2.00000 153 -3.4273 2.00000 154 -3.4273 2.00000 155 -2.3519 2.00000 156 -2.3519 2.00000 157 -2.0989 2.00000 158 -2.0989 2.00000 159 -1.8567 1.99985 160 -1.8567 1.99985 161 -1.2001 0.00000 162 -1.2001 0.00000 163 0.3430 0.00000 164 0.3430 0.00000 165 1.1660 0.00000 166 1.1660 0.00000 167 1.4559 0.00000 168 1.4559 0.00000 169 1.8180 0.00000 170 1.8180 0.00000 171 2.0577 0.00000 172 2.0577 0.00000 173 2.4253 0.00000 174 2.4253 0.00000 175 2.6320 0.00000 176 2.6320 0.00000 177 2.8744 0.00000 178 2.8744 0.00000 179 3.0019 0.00000 180 3.0019 0.00000 181 3.0714 0.00000 182 3.0714 0.00000 183 3.2245 0.00000 184 3.2245 0.00000 185 3.3026 0.00000 186 3.3026 0.00000 187 3.5372 0.00000 188 3.5372 0.00000 189 3.7496 0.00000 190 3.7496 0.00000 191 3.9244 0.00000 192 3.9244 0.00000 193 4.2515 0.00000 194 4.2515 0.00000 195 4.3860 0.00000 196 4.3860 0.00000 197 4.4887 0.00000 198 4.4887 0.00000 199 4.5971 0.00000 200 4.5971 0.00000 201 4.7249 0.00000 202 4.7249 0.00000 203 4.9148 0.00000 204 4.9148 0.00000 205 4.9540 0.00000 206 4.9540 0.00000 207 5.1062 0.00000 208 5.1062 0.00000 209 5.1816 0.00000 210 5.1816 0.00000 211 5.4373 0.00000 212 5.4373 0.00000 213 5.5139 0.00000 214 5.5139 0.00000 215 5.5503 0.00000 216 5.5503 0.00000 217 5.6314 0.00000 218 5.6314 0.00000 219 5.7724 0.00000 220 5.7724 0.00000 221 5.8310 0.00000 222 5.8310 0.00000 223 5.9275 0.00000 224 5.9275 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5207 2.00000 2 -28.5202 2.00000 3 -26.4457 2.00000 4 -26.4448 2.00000 5 -25.7119 2.00000 6 -25.6976 2.00000 7 -25.6259 2.00000 8 -25.6200 2.00000 9 -25.3080 2.00000 10 -25.2733 2.00000 11 -25.2141 2.00000 12 -25.1332 2.00000 13 -24.7401 2.00000 14 -24.7349 2.00000 15 -24.4247 2.00000 16 -24.4123 2.00000 17 -24.3467 2.00000 18 -24.3458 2.00000 19 -24.2360 2.00000 20 -24.2205 2.00000 21 -24.1055 2.00000 22 -24.0680 2.00000 23 -23.2872 2.00000 24 -23.2737 2.00000 25 -23.0848 2.00000 26 -23.0830 2.00000 27 -22.1210 2.00000 28 -22.1173 2.00000 29 -21.7869 2.00000 30 -21.7794 2.00000 31 -21.4788 2.00000 32 -21.4445 2.00000 33 -21.2234 2.00000 34 -21.1748 2.00000 35 -20.2730 2.00000 36 -20.2391 2.00000 37 -20.2040 2.00000 38 -20.2019 2.00000 39 -20.0091 2.00000 40 -19.9650 2.00000 41 -14.7960 2.00000 42 -14.7522 2.00000 43 -14.2991 2.00000 44 -14.2820 2.00000 45 -13.7683 2.00000 46 -13.7630 2.00000 47 -13.4548 2.00000 48 -13.4461 2.00000 49 -13.1413 2.00000 50 -13.1014 2.00000 51 -12.9215 2.00000 52 -12.9051 2.00000 53 -12.7059 2.00000 54 -12.5852 2.00000 55 -11.8926 2.00000 56 -11.7958 2.00000 57 -11.6909 2.00000 58 -11.6590 2.00000 59 -11.4400 2.00000 60 -11.3575 2.00000 61 -11.3193 2.00000 62 -11.1382 2.00000 63 -10.9674 2.00000 64 -10.8394 2.00000 65 -10.7721 2.00000 66 -10.7453 2.00000 67 -10.7202 2.00000 68 -10.7022 2.00000 69 -10.6589 2.00000 70 -10.5377 2.00000 71 -10.2612 2.00000 72 -10.2346 2.00000 73 -10.1221 2.00000 74 -10.1161 2.00000 75 -10.0717 2.00000 76 -9.9836 2.00000 77 -9.9281 2.00000 78 -9.9100 2.00000 79 -9.7512 2.00000 80 -9.7173 2.00000 81 -9.6907 2.00000 82 -9.6223 2.00000 83 -9.4745 2.00000 84 -9.4572 2.00000 85 -9.0043 2.00000 86 -8.9637 2.00000 87 -8.8226 2.00000 88 -8.7555 2.00000 89 -8.6102 2.00000 90 -8.5500 2.00000 91 -8.4679 2.00000 92 -8.4623 2.00000 93 -8.3197 2.00000 94 -8.3122 2.00000 95 -8.1875 2.00000 96 -8.1676 2.00000 97 -8.1325 2.00000 98 -8.1308 2.00000 99 -8.0309 2.00000 100 -8.0206 2.00000 101 -7.9954 2.00000 102 -7.9642 2.00000 103 -7.9050 2.00000 104 -7.8606 2.00000 105 -7.8354 2.00000 106 -7.7943 2.00000 107 -7.7288 2.00000 108 -7.6736 2.00000 109 -7.6657 2.00000 110 -7.6239 2.00000 111 -7.4992 2.00000 112 -7.4866 2.00000 113 -7.3863 2.00000 114 -7.3694 2.00000 115 -7.1092 2.00000 116 -6.9651 2.00000 117 -6.9219 2.00000 118 -6.8252 2.00000 119 -6.7979 2.00000 120 -6.6496 2.00000 121 -6.6041 2.00000 122 -6.5909 2.00000 123 -6.3972 2.00000 124 -6.3967 2.00000 125 -6.3424 2.00000 126 -6.2258 2.00000 127 -6.2123 2.00000 128 -6.2002 2.00000 129 -6.1608 2.00000 130 -6.1302 2.00000 131 -6.0669 2.00000 132 -6.0663 2.00000 133 -5.3702 2.00000 134 -5.3028 2.00000 135 -5.2649 2.00000 136 -5.1368 2.00000 137 -4.9657 2.00000 138 -4.8996 2.00000 139 -4.7696 2.00000 140 -4.7620 2.00000 141 -4.4776 2.00000 142 -4.3614 2.00000 143 -4.3158 2.00000 144 -4.2599 2.00000 145 -4.1823 2.00000 146 -4.1528 2.00000 147 -3.8656 2.00000 148 -3.8499 2.00000 149 -3.7473 2.00000 150 -3.6648 2.00000 151 -3.6385 2.00000 152 -3.6359 2.00000 153 -3.4301 2.00000 154 -3.3975 2.00000 155 -2.3732 2.00000 156 -2.3299 2.00000 157 -2.1294 2.00000 158 -2.0598 2.00000 159 -1.8631 1.99993 160 -1.8490 1.99964 161 -0.9890 0.00000 162 -0.8492 0.00000 163 0.1454 0.00000 164 0.1465 0.00000 165 0.8339 0.00000 166 1.0424 0.00000 167 1.5591 0.00000 168 1.5648 0.00000 169 1.9395 0.00000 170 1.9931 0.00000 171 2.0327 0.00000 172 2.1948 0.00000 173 2.4582 0.00000 174 2.5263 0.00000 175 2.6067 0.00000 176 2.6609 0.00000 177 2.8201 0.00000 178 2.8546 0.00000 179 2.9486 0.00000 180 3.0841 0.00000 181 3.1319 0.00000 182 3.1426 0.00000 183 3.1604 0.00000 184 3.2226 0.00000 185 3.3006 0.00000 186 3.3762 0.00000 187 3.6197 0.00000 188 3.6395 0.00000 189 3.6671 0.00000 190 3.6966 0.00000 191 3.8333 0.00000 192 3.8494 0.00000 193 4.1188 0.00000 194 4.1288 0.00000 195 4.3049 0.00000 196 4.3307 0.00000 197 4.4313 0.00000 198 4.4408 0.00000 199 4.6106 0.00000 200 4.6637 0.00000 201 4.7681 0.00000 202 4.8338 0.00000 203 4.8344 0.00000 204 4.9297 0.00000 205 4.9540 0.00000 206 4.9860 0.00000 207 5.0544 0.00000 208 5.1412 0.00000 209 5.2180 0.00000 210 5.3496 0.00000 211 5.4032 0.00000 212 5.4310 0.00000 213 5.4928 0.00000 214 5.5508 0.00000 215 5.6236 0.00000 216 5.6294 0.00000 217 5.6894 0.00000 218 5.6914 0.00000 219 5.7502 0.00000 220 5.7781 0.00000 221 5.8584 0.00000 222 5.8604 0.00000 223 5.9544 0.00000 224 6.0197 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.962 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.915 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.916 0.001 -0.001 10.351 0.002 -0.001 -0.005 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.003 -0.010 10.350 -0.001 -0.001 14.570 -0.002 -0.002 0.007 0.026 -0.001 10.351 0.002 -0.002 14.571 0.003 -0.003 -0.010 -0.001 0.002 10.347 -0.002 0.003 14.565 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.046 0.018 -0.003 0.006 -0.003 0.010 0.021 -0.012 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.001 -0.019 -0.046 0.001 0.011 0.097 -0.009 -0.001 -0.011 0.001 -0.003 0.002 0.005 0.015 -0.004 0.018 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.001 -0.001 0.001 0.004 0.014 -0.005 0.007 -0.015 0.001 -0.001 0.015 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.024 -0.001 -0.019 -0.004 0.008 0.002 0.001 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289166 Edisp (eV): -5.31120 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78738.68580 79035.21155-85606.41469 -365.89927 392.38096 269.74712 Hartree 83482.91838 83788.35112-77845.26513 -174.71681 193.42931 170.82574 E(xc) -1470.44129 -1470.17399 -1473.80894 -0.89497 1.00088 0.66487 Local ************************159082.78240 501.84193 -546.90379 -424.04825 n-local -842.82653 -835.69945 -856.07334 -3.11544 1.14515 0.80233 augment 206.30285 209.41350 220.24731 2.45478 -2.51180 -0.98345 Kinetic 6055.80793 6087.31337 6269.39506 40.33351 -37.59884 -17.96844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71596 -6.48602 -5.80292 0.07318 -0.11401 -0.01845 ------------------------------------------------------------------------------------- Total 2.59710 -0.12948 -2.20161 0.07690 0.82785 -0.97855 in kB 2.24182 -0.11176 -1.90043 0.06638 0.71460 -0.84468 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.370E+01 0.297E+01 0.146E+03 -.312E+01 -.242E+01 -.147E+03 -.647E+00 -.587E+00 0.158E+01 0.332E-03 0.969E-05 -.326E-03 0.370E+01 0.297E+01 0.146E+03 -.312E+01 -.242E+01 -.147E+03 -.647E+00 -.587E+00 0.158E+01 0.332E-03 0.970E-05 -.326E-03 0.245E+00 0.607E+00 -.277E+03 -.449E+00 -.112E+01 0.276E+03 0.198E+00 0.569E+00 0.106E+01 0.142E-03 0.424E-04 -.185E-02 0.245E+00 0.607E+00 -.277E+03 -.449E+00 -.112E+01 0.276E+03 0.198E+00 0.569E+00 0.106E+01 0.142E-03 0.423E-04 -.185E-02 -.999E+01 -.794E+01 -.288E+03 0.848E+01 0.940E+01 0.282E+03 0.144E+01 -.135E+01 0.570E+01 0.715E-04 -.844E-04 -.890E-03 0.303E+01 -.137E+01 0.992E+03 -.461E+01 -.183E+01 -.999E+03 0.155E+01 0.320E+01 0.615E+01 -.422E-03 -.234E-03 -.642E-03 -.999E+01 -.794E+01 -.288E+03 0.848E+01 0.940E+01 0.282E+03 0.144E+01 -.135E+01 0.570E+01 0.715E-04 -.846E-04 -.890E-03 0.303E+01 -.137E+01 0.992E+03 -.461E+01 -.183E+01 -.999E+03 0.155E+01 0.320E+01 0.615E+01 -.422E-03 -.234E-03 -.642E-03 -.187E+03 0.107E+03 -.173E+03 0.223E+03 -.129E+03 0.162E+03 -.353E+02 0.216E+02 0.108E+02 0.970E-03 0.732E-04 -.926E-04 0.214E+03 -.144E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.254E+02 0.182E+02 -.210E-02 -.103E-02 -.835E-03 -.187E+03 0.107E+03 -.173E+03 0.223E+03 -.129E+03 0.162E+03 -.353E+02 0.216E+02 0.108E+02 0.970E-03 0.735E-04 -.927E-04 0.214E+03 -.144E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.254E+02 0.182E+02 -.210E-02 -.103E-02 -.835E-03 -.252E+02 -.899E+02 -.851E+03 0.284E+02 0.101E+03 0.882E+03 -.328E+01 -.109E+02 -.306E+02 0.104E-02 0.132E-03 -.180E-02 -.150E+02 0.235E+03 0.125E+04 0.179E+02 -.277E+03 -.129E+04 -.285E+01 0.424E+02 0.329E+02 -.257E-03 -.829E-03 0.296E-03 -.252E+02 -.899E+02 -.851E+03 0.284E+02 0.101E+03 0.882E+03 -.328E+01 -.109E+02 -.306E+02 0.104E-02 0.131E-03 -.180E-02 -.150E+02 0.235E+03 0.125E+04 0.179E+02 -.277E+03 -.129E+04 -.285E+01 0.424E+02 0.329E+02 -.257E-03 -.829E-03 0.296E-03 0.124E+02 -.198E+03 0.421E+02 -.159E+02 0.238E+03 -.733E+02 0.347E+01 -.400E+02 0.313E+02 0.769E-04 0.261E-02 0.170E-02 0.612E+02 0.993E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.511E+01 0.135E+02 -.294E+02 -.128E-02 -.247E-03 -.914E-03 0.124E+02 -.198E+03 0.421E+02 -.159E+02 0.238E+03 -.733E+02 0.347E+01 -.400E+02 0.313E+02 0.769E-04 0.261E-02 0.170E-02 0.612E+02 0.993E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.511E+01 0.135E+02 -.294E+02 -.128E-02 -.247E-03 -.914E-03 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.246E+03 0.341E+02 0.270E+02 0.639E+01 0.398E-03 0.204E-03 0.463E-03 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.757E+01 0.137E-02 0.714E-03 -.652E-03 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.246E+03 0.341E+02 0.270E+02 0.639E+01 0.398E-03 0.203E-03 0.463E-03 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.339E+02 -.196E+02 0.757E+01 0.137E-02 0.714E-03 -.652E-03 -.872E+01 -.164E+02 0.202E+03 -.493E+01 0.124E+02 -.238E+03 0.137E+02 0.402E+01 0.361E+02 -.210E-02 -.690E-03 0.145E-02 0.154E+02 0.319E+02 0.591E+03 -.661E+01 -.431E+02 -.565E+03 -.883E+01 0.112E+02 -.264E+02 0.103E-02 -.307E-02 -.311E-02 -.872E+01 -.164E+02 0.202E+03 -.493E+01 0.124E+02 -.238E+03 0.137E+02 0.402E+01 0.361E+02 -.210E-02 -.689E-03 0.145E-02 0.154E+02 0.319E+02 0.591E+03 -.661E+01 -.431E+02 -.565E+03 -.883E+01 0.112E+02 -.264E+02 0.103E-02 -.307E-02 -.311E-02 -.393E+02 0.394E+02 0.896E+02 0.767E+02 -.461E+02 -.730E+02 -.374E+02 0.660E+01 -.166E+02 -.248E-02 0.465E-02 -.168E-02 0.470E+02 -.555E+02 0.743E+03 -.707E+02 0.629E+02 -.732E+03 0.237E+02 -.745E+01 -.105E+02 -.616E-03 -.173E-02 0.411E-04 -.393E+02 0.394E+02 0.896E+02 0.767E+02 -.461E+02 -.730E+02 -.374E+02 0.660E+01 -.166E+02 -.248E-02 0.465E-02 -.168E-02 0.470E+02 -.555E+02 0.743E+03 -.707E+02 0.629E+02 -.732E+03 0.237E+02 -.745E+01 -.105E+02 -.616E-03 -.173E-02 0.411E-04 0.566E+02 -.325E+02 0.168E+03 -.771E+02 0.419E+02 -.137E+03 0.205E+02 -.940E+01 -.312E+02 0.167E-03 -.186E-02 0.815E-03 -.585E+02 -.972E+01 0.519E+03 0.445E+02 -.364E+01 -.493E+03 0.140E+02 0.134E+02 -.260E+02 0.143E-02 -.102E-04 -.306E-02 0.566E+02 -.325E+02 0.168E+03 -.771E+02 0.419E+02 -.137E+03 0.205E+02 -.940E+01 -.312E+02 0.167E-03 -.186E-02 0.815E-03 -.585E+02 -.972E+01 0.519E+03 0.445E+02 -.364E+01 -.493E+03 0.140E+02 0.134E+02 -.260E+02 0.143E-02 -.101E-04 -.306E-02 0.492E+01 -.800E+01 -.746E+03 -.231E+02 0.922E+01 0.774E+03 0.182E+02 -.108E+01 -.276E+02 0.197E-02 -.354E-02 -.253E-02 0.264E+02 0.625E+01 -.108E+04 -.448E+02 0.113E+02 0.111E+04 0.184E+02 -.175E+02 -.283E+02 0.448E-04 -.424E-03 -.576E-02 0.492E+01 -.800E+01 -.746E+03 -.231E+02 0.922E+01 0.774E+03 0.182E+02 -.108E+01 -.276E+02 0.197E-02 -.354E-02 -.253E-02 0.264E+02 0.625E+01 -.108E+04 -.448E+02 0.113E+02 0.111E+04 0.184E+02 -.175E+02 -.283E+02 0.447E-04 -.424E-03 -.576E-02 0.218E+01 -.234E+00 -.791E+03 0.133E+02 0.214E+01 0.818E+03 -.155E+02 -.188E+01 -.271E+02 0.624E-03 0.133E-02 -.432E-02 -.310E+02 0.206E+02 -.108E+04 0.591E+02 -.938E+01 0.111E+04 -.282E+02 -.113E+02 -.261E+02 -.178E-02 0.466E-02 -.785E-02 0.218E+01 -.234E+00 -.791E+03 0.133E+02 0.214E+01 0.818E+03 -.155E+02 -.188E+01 -.271E+02 0.624E-03 0.133E-02 -.432E-02 -.310E+02 0.206E+02 -.108E+04 0.591E+02 -.938E+01 0.111E+04 -.282E+02 -.113E+02 -.261E+02 -.178E-02 0.466E-02 -.785E-02 -.317E+02 -.420E+02 -.110E+04 0.566E+02 0.527E+02 0.107E+04 -.248E+02 -.107E+02 0.330E+02 0.263E-04 0.124E-02 -.587E-02 0.645E+01 -.986E+01 -.402E+03 -.491E+01 0.243E+02 0.426E+03 -.158E+01 -.145E+02 -.245E+02 0.163E-02 0.204E-02 -.269E-02 -.317E+02 -.420E+02 -.110E+04 0.566E+02 0.527E+02 0.107E+04 -.248E+02 -.107E+02 0.330E+02 0.263E-04 0.124E-02 -.587E-02 0.645E+01 -.986E+01 -.402E+03 -.491E+01 0.243E+02 0.426E+03 -.158E+01 -.145E+02 -.245E+02 0.163E-02 0.204E-02 -.269E-02 0.117E+02 -.504E+02 -.265E+02 -.136E+02 0.565E+02 0.318E+02 0.198E+01 -.612E+01 -.530E+01 0.531E-04 -.648E-04 -.800E-05 0.139E+01 0.131E+02 0.175E+03 0.361E+00 -.161E+02 -.180E+03 -.176E+01 0.297E+01 0.471E+01 0.610E-04 -.919E-04 -.191E-03 0.117E+02 -.504E+02 -.265E+02 -.136E+02 0.565E+02 0.318E+02 0.198E+01 -.612E+01 -.530E+01 0.531E-04 -.648E-04 -.799E-05 0.139E+01 0.131E+02 0.175E+03 0.361E+00 -.161E+02 -.180E+03 -.176E+01 0.297E+01 0.471E+01 0.610E-04 -.919E-04 -.191E-03 -.499E+02 0.324E+02 -.319E+01 0.561E+02 -.370E+02 0.646E+01 -.614E+01 0.458E+01 -.322E+01 0.315E-04 0.216E-04 0.174E-04 0.404E+02 -.227E+02 0.131E+03 -.457E+02 0.277E+02 -.133E+03 0.532E+01 -.502E+01 0.197E+01 -.125E-03 0.761E-04 -.277E-03 -.499E+02 0.324E+02 -.319E+01 0.561E+02 -.370E+02 0.646E+01 -.614E+01 0.458E+01 -.322E+01 0.315E-04 0.217E-04 0.174E-04 0.404E+02 -.227E+02 0.131E+03 -.457E+02 0.277E+02 -.133E+03 0.532E+01 -.502E+01 0.197E+01 -.125E-03 0.760E-04 -.277E-03 0.545E+02 0.538E+02 0.450E+02 -.605E+02 -.592E+02 -.467E+02 0.606E+01 0.542E+01 0.176E+01 -.385E-03 -.157E-03 -.547E-04 -.361E+02 -.243E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.405E+00 -.969E-04 -.127E-04 -.124E-03 0.545E+02 0.538E+02 0.450E+02 -.605E+02 -.592E+02 -.467E+02 0.606E+01 0.542E+01 0.176E+01 -.385E-03 -.157E-03 -.547E-04 -.361E+02 -.243E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.405E+00 -.969E-04 -.127E-04 -.124E-03 0.279E+02 -.557E+02 0.262E+02 -.311E+02 0.628E+02 -.272E+02 0.315E+01 -.712E+01 0.103E+01 -.116E-03 0.237E-03 -.135E-04 -.964E+01 0.224E+02 0.191E+03 0.103E+02 -.279E+02 -.195E+03 -.703E+00 0.550E+01 0.467E+01 -.324E-04 0.647E-04 -.117E-03 0.279E+02 -.557E+02 0.262E+02 -.311E+02 0.628E+02 -.272E+02 0.315E+01 -.712E+01 0.103E+01 -.116E-03 0.237E-03 -.135E-04 -.964E+01 0.224E+02 0.191E+03 0.103E+02 -.279E+02 -.195E+03 -.703E+00 0.550E+01 0.467E+01 -.324E-04 0.647E-04 -.117E-03 -.672E+02 -.199E+02 0.737E+02 0.744E+02 0.213E+02 -.767E+02 -.721E+01 -.137E+01 0.306E+01 0.570E-05 -.123E-04 -.164E-04 -.382E+00 -.256E+01 0.161E+03 -.282E+01 0.308E+01 -.166E+03 0.322E+01 -.518E+00 0.460E+01 -.417E-04 0.683E-04 -.376E-03 -.672E+02 -.199E+02 0.737E+02 0.744E+02 0.213E+02 -.767E+02 -.721E+01 -.137E+01 0.306E+01 0.569E-05 -.123E-04 -.164E-04 -.382E+00 -.256E+01 0.161E+03 -.282E+01 0.308E+01 -.166E+03 0.322E+01 -.518E+00 0.460E+01 -.417E-04 0.683E-04 -.376E-03 0.305E+02 0.257E+02 0.828E+02 -.327E+02 -.296E+02 -.867E+02 0.222E+01 0.380E+01 0.390E+01 0.111E-05 0.203E-05 -.541E-05 -.601E+02 -.346E+02 0.113E+03 0.669E+02 0.387E+02 -.114E+03 -.682E+01 -.401E+01 0.152E+01 0.954E-04 -.262E-04 -.196E-03 0.305E+02 0.257E+02 0.828E+02 -.327E+02 -.296E+02 -.867E+02 0.222E+01 0.380E+01 0.390E+01 0.111E-05 0.201E-05 -.541E-05 -.601E+02 -.346E+02 0.113E+03 0.669E+02 0.387E+02 -.114E+03 -.682E+01 -.401E+01 0.152E+01 0.954E-04 -.261E-04 -.196E-03 0.347E+01 -.204E+02 -.402E+02 -.469E+01 0.246E+02 0.346E+02 0.122E+01 -.421E+01 0.560E+01 -.194E-04 -.965E-05 -.556E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.530E+00 0.731E+01 0.228E+01 0.106E-04 0.157E-03 -.973E-03 0.347E+01 -.204E+02 -.402E+02 -.469E+01 0.246E+02 0.346E+02 0.122E+01 -.421E+01 0.560E+01 -.194E-04 -.959E-05 -.556E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.530E+00 0.731E+01 0.228E+01 0.106E-04 0.157E-03 -.973E-03 -.505E+02 0.127E+02 -.103E+03 0.569E+02 -.166E+02 0.101E+03 -.634E+01 0.387E+01 0.138E+01 -.167E-03 0.192E-05 -.543E-03 -.484E+02 -.179E+02 -.144E+03 0.544E+02 0.202E+02 0.141E+03 -.601E+01 -.229E+01 0.341E+01 -.287E-03 -.776E-05 -.102E-02 -.505E+02 0.127E+02 -.103E+03 0.569E+02 -.166E+02 0.101E+03 -.634E+01 0.387E+01 0.138E+01 -.167E-03 0.194E-05 -.543E-03 -.484E+02 -.179E+02 -.144E+03 0.544E+02 0.202E+02 0.141E+03 -.601E+01 -.229E+01 0.341E+01 -.287E-03 -.782E-05 -.102E-02 0.440E+02 0.154E+02 -.105E+03 -.498E+02 -.192E+02 0.103E+03 0.572E+01 0.389E+01 0.166E+01 0.684E-04 0.341E-04 -.640E-03 0.617E+02 -.281E+02 -.162E+03 -.686E+02 0.312E+02 0.160E+03 0.697E+01 -.334E+01 0.202E+01 0.889E-04 0.160E-03 -.110E-02 0.440E+02 0.154E+02 -.105E+03 -.498E+02 -.192E+02 0.103E+03 0.572E+01 0.389E+01 0.166E+01 0.684E-04 0.340E-04 -.640E-03 0.617E+02 -.281E+02 -.162E+03 -.686E+02 0.312E+02 0.160E+03 0.697E+01 -.334E+01 0.202E+01 0.889E-04 0.160E-03 -.110E-02 -.388E+01 -.153E+02 -.502E+02 0.499E+01 0.193E+02 0.450E+02 -.111E+01 -.395E+01 0.519E+01 -.713E-06 -.355E-05 -.331E-03 -.538E+01 0.612E+02 -.142E+03 0.473E+01 -.681E+02 0.139E+03 0.615E+00 0.695E+01 0.297E+01 -.422E-04 -.300E-03 -.130E-02 -.388E+01 -.153E+02 -.502E+02 0.499E+01 0.193E+02 0.450E+02 -.111E+01 -.395E+01 0.519E+01 -.703E-06 -.360E-05 -.331E-03 -.538E+01 0.612E+02 -.142E+03 0.473E+01 -.681E+02 0.139E+03 0.615E+00 0.695E+01 0.297E+01 -.422E-04 -.300E-03 -.130E-02 0.678E+02 -.444E+02 -.213E+03 -.746E+02 0.487E+02 0.215E+03 0.685E+01 -.432E+01 -.245E+01 0.545E-04 -.610E-04 -.856E-03 0.381E+02 0.988E+01 -.708E+01 -.448E+02 -.114E+02 0.308E+01 0.668E+01 0.152E+01 0.391E+01 0.107E-04 -.273E-04 -.181E-03 0.678E+02 -.444E+02 -.213E+03 -.746E+02 0.487E+02 0.215E+03 0.685E+01 -.432E+01 -.245E+01 0.545E-04 -.611E-04 -.856E-03 0.381E+02 0.988E+01 -.708E+01 -.448E+02 -.114E+02 0.308E+01 0.668E+01 0.152E+01 0.391E+01 0.108E-04 -.272E-04 -.181E-03 -.204E+02 0.532E+02 -.244E+03 0.224E+02 -.590E+02 0.249E+03 -.201E+01 0.582E+01 -.577E+01 0.131E-03 -.623E-04 -.705E-03 -.325E+02 0.216E+02 -.554E+01 0.388E+02 -.243E+02 0.153E+01 -.630E+01 0.264E+01 0.396E+01 -.957E-05 0.325E-04 -.125E-03 -.204E+02 0.532E+02 -.244E+03 0.224E+02 -.590E+02 0.249E+03 -.201E+01 0.582E+01 -.577E+01 0.131E-03 -.624E-04 -.705E-03 -.325E+02 0.216E+02 -.554E+01 0.388E+02 -.243E+02 0.153E+01 -.630E+01 0.264E+01 0.396E+01 -.955E-05 0.324E-04 -.125E-03 ----------------------------------------------------------------------------------------------- 0.814E+01 0.395E+02 0.142E+03 -.107E-12 -.338E-12 -.932E-11 -.814E+01 -.395E+02 -.142E+03 -.854E-03 0.790E-02 -.996E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23795 -0.10152 15.11562 -0.073085 -0.015021 0.029786 3.36729 4.84878 15.11562 -0.073085 -0.015021 0.029786 6.98708 9.11556 21.21461 -0.009236 0.044349 -0.002931 3.38184 4.16527 21.21461 -0.009236 0.044349 -0.002931 3.23860 8.18642 18.99097 -0.062509 0.109040 -0.025673 3.80757 1.52945 12.62803 -0.021412 -0.007759 0.004741 6.84383 3.23613 18.99097 -0.062509 0.109040 -0.025673 0.20234 6.47975 12.62803 -0.021412 -0.007759 0.004741 0.87741 2.45184 18.75107 0.050724 -0.061393 0.009066 6.30539 7.40679 12.31711 0.077028 0.059207 -0.003894 4.48264 7.40213 18.75107 0.050724 -0.061393 0.009066 2.70016 2.45649 12.31711 0.077028 0.059207 -0.003894 3.34984 8.76115 20.44628 -0.025568 0.022577 0.037022 3.88906 0.37199 11.77596 0.055409 -0.070594 -0.138535 6.95507 3.81086 20.44628 -0.025568 0.022577 0.037022 0.28383 5.32228 11.77596 0.055409 -0.070594 -0.138535 3.08203 9.31200 18.09469 0.011325 -0.090785 0.061348 3.57128 1.00228 14.09465 0.005039 0.039342 0.112248 6.68726 4.36170 18.09469 0.011325 -0.090785 0.061348 -0.03396 5.95257 14.09465 0.005039 0.039342 0.112248 2.08047 7.26093 18.98678 0.047845 0.006791 -0.013136 5.11284 2.29987 12.69770 -0.133887 -0.030515 -0.024774 5.68571 2.31063 18.98678 0.047845 0.006791 -0.013136 1.50761 7.25017 12.69770 -0.133887 -0.030515 -0.024774 1.13235 0.64422 16.50995 0.012867 0.021360 0.024522 5.40499 8.81360 14.21932 -0.053321 0.043303 0.043105 4.73758 5.59452 16.50995 0.012867 0.021360 0.024522 1.79976 3.86331 14.21932 -0.053321 0.043303 0.043105 1.86369 5.20616 16.65098 -0.046722 -0.063330 0.028762 4.85860 4.62681 13.84805 0.062966 0.006229 -0.017266 5.46893 0.25586 16.65098 -0.046722 -0.063330 0.028762 1.25336 9.57710 13.84805 0.062966 0.006229 -0.017266 0.52599 7.72369 15.88031 0.037400 0.047259 -0.019726 6.67871 1.91282 14.64438 0.009061 0.038878 -0.031287 4.13123 2.77339 15.88031 0.037400 0.047259 -0.019726 3.07348 6.86311 14.64438 0.009061 0.038878 -0.031287 1.27313 0.59822 20.62281 -0.029638 0.122274 0.020827 1.31848 7.89340 21.97278 -0.034826 0.006572 -0.046334 4.87836 5.54851 20.62281 -0.029638 0.122274 0.020827 4.92372 2.94310 21.97278 -0.034826 0.006572 -0.046334 1.78494 5.45554 20.79099 -0.017971 0.021762 -0.018806 1.91521 2.88191 22.07457 -0.089404 -0.004047 -0.125126 5.39018 0.50525 20.79099 -0.017971 0.021762 -0.018806 5.52044 7.83221 22.07457 -0.089404 -0.004047 -0.125126 3.47810 5.10087 23.13290 0.016694 -0.023131 0.028655 3.29999 3.31003 19.41986 -0.037565 -0.000722 0.042138 7.08333 0.15057 23.13290 0.016694 -0.023131 0.028655 6.90522 8.26033 19.41986 -0.037565 -0.000722 0.042138 0.91450 1.34819 17.14672 0.024768 -0.021479 -0.000301 5.72273 8.28726 13.38124 0.000130 -0.006067 -0.030498 4.51973 6.29849 17.14672 0.024768 -0.021479 -0.000301 2.11750 3.33696 13.38124 0.000130 -0.006067 -0.030498 1.84998 0.11787 16.90986 0.001549 -0.001822 0.029585 4.71153 9.47690 13.94964 0.042615 -0.052219 0.000784 5.45521 5.06817 16.90986 0.001549 -0.001822 0.029585 1.10629 4.52661 13.94964 0.042615 -0.052219 0.000784 1.14056 4.58449 16.44130 0.086054 0.064661 -0.023019 5.71334 5.14353 13.89726 0.007373 0.011176 -0.008282 4.74580 9.53478 16.44130 0.086054 0.064661 -0.023019 2.10810 0.19323 13.89726 0.007373 0.011176 -0.008282 1.44879 6.09435 16.51297 0.009604 -0.012722 0.009157 4.97006 3.85877 13.21263 -0.016806 -0.004396 0.011018 5.05402 1.14405 16.51297 0.009604 -0.012722 0.009157 1.36482 8.80906 13.21263 -0.016806 -0.004396 0.011018 1.42048 7.88972 15.49608 -0.034385 -0.013203 0.012993 6.08137 2.02137 13.79403 0.007531 -0.004578 0.020015 5.02572 2.93943 15.49608 -0.034385 -0.013203 0.012993 2.47614 6.97166 13.79403 0.007531 -0.004578 0.020015 0.16322 7.05064 15.17224 -0.002975 -0.046601 -0.008655 0.29814 2.40262 14.44721 0.000095 -0.009191 -0.000478 3.76845 2.10035 15.17224 -0.002975 -0.046601 -0.008655 3.90337 7.35292 14.44721 0.000095 -0.009191 -0.000478 1.10831 1.19192 19.82382 -0.002112 -0.028189 0.019441 1.25734 6.95098 21.66507 0.020092 0.004207 0.029953 4.71355 6.14222 19.82382 -0.002112 -0.028189 0.019441 4.86257 2.00069 21.66507 0.020092 0.004207 0.029953 2.10563 0.08884 20.42888 0.056664 -0.039314 -0.036316 2.14330 8.19845 21.49011 -0.004199 -0.018991 0.047201 5.71087 5.03913 20.42888 0.056664 -0.039314 -0.036316 5.74853 3.24815 21.49011 -0.004199 -0.018991 0.047201 0.97933 4.90419 20.54770 0.020058 0.021268 0.018546 1.05466 3.28686 21.81631 0.042248 -0.169648 -0.046913 4.58456 -0.04611 20.54770 0.020058 0.021268 0.018546 4.65989 8.23715 21.81631 0.042248 -0.169648 -0.046913 1.94903 6.06793 19.99222 0.020660 0.001675 -0.026204 1.82450 1.97504 21.66984 -0.016404 0.053996 0.037681 5.55427 1.11763 19.99222 0.020660 0.001675 -0.026204 5.42973 6.92533 21.66984 -0.016404 0.053996 0.037681 2.68643 5.57721 23.43431 -0.003971 0.034702 0.019878 2.46882 3.11120 18.92657 -0.026324 0.009480 -0.046373 6.29167 0.62691 23.43431 -0.003971 0.034702 0.019878 6.07406 8.06150 18.92657 -0.026324 0.009480 -0.046373 0.07853 -0.51389 23.81382 -0.011874 0.014375 0.011743 0.47719 7.92458 18.92031 0.028395 -0.008766 -0.015687 3.68376 4.43641 23.81382 -0.011874 0.014375 0.011743 4.08242 2.97429 18.92031 0.028395 -0.008766 -0.015687 ----------------------------------------------------------------------------------- total drift: -0.005116 -0.004142 0.000642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6924729440 eV energy without entropy= -504.6923401762 energy(sigma->0) = -504.69240656 d Force = 0.1112348E-03[-0.531E-04, 0.276E-03] d Energy = 0.1271130E-03-0.159E-04 d Force = 0.2788646E+01[ 0.280E+01, 0.278E+01] d Ewald = 0.2788652E+01-0.540E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1659674E-02 (-0.1094395E+00) number of electron 319.9999984 magnetization augmentation part 24.2919124 magnetization free energy = -0.499382930035E+03 energy without entropy= -0.499382795464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1990122E-02 (-0.2298972E-02) number of electron 319.9999984 magnetization augmentation part 24.2924965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 0.9965 free energy = -0.499384920156E+03 energy without entropy= -0.499384809637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1215300E-03 (-0.4683870E-04) number of electron 319.9999984 magnetization augmentation part 24.2923469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 0.9699 1.9360 free energy = -0.499384798626E+03 energy without entropy= -0.499384698179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1316973E-04 (-0.3652836E-04) number of electron 319.9999984 magnetization augmentation part 24.2923884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 2.1629 0.9092 0.9092 free energy = -0.499384785456E+03 energy without entropy= -0.499384696739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9210344E-06 (-0.7281400E-05) number of electron 319.9999984 magnetization augmentation part 24.2923884 magnetization free energy = -0.499384784535E+03 energy without entropy= -0.499384699441E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5718 2 -41.5718 3 -44.6713 4 -44.6713 5-100.0938 6 -95.9494 7-100.0938 8 -95.9494 9 -79.8730 10 -75.6083 11 -79.8730 12 -75.6083 13 -80.1603 14 -75.1988 15 -80.1603 16 -75.1988 17 -79.4241 18 -76.1001 19 -79.4241 20 -76.1001 21 -79.7708 22 -75.8815 23 -79.7708 24 -75.8815 25 -78.5297 26 -77.0059 27 -78.5297 28 -77.0059 29 -78.3695 30 -76.6058 31 -78.3695 32 -76.6058 33 -77.5106 34 -77.2300 35 -77.5106 36 -77.2300 37 -80.8217 38 -80.7749 39 -80.8217 40 -80.7749 41 -80.6973 42 -80.8027 43 -80.6973 44 -80.8027 45 -81.7290 46 -79.9699 47 -81.7290 48 -79.9699 49 -42.4646 50 -39.3558 51 -42.4646 52 -39.3558 53 -42.3254 54 -40.3677 55 -42.3254 56 -40.3677 57 -42.2858 58 -39.8330 59 -42.2858 60 -39.8330 61 -41.7764 62 -39.6925 63 -41.7764 64 -39.6925 65 -41.3176 66 -39.6184 67 -41.3176 68 -39.6184 69 -39.9720 70 -40.9559 71 -39.9720 72 -40.9559 73 -43.7761 74 -44.2679 75 -43.7761 76 -44.2679 77 -44.1691 78 -44.0767 79 -44.1691 80 -44.0767 81 -43.9157 82 -44.5607 83 -43.9157 84 -44.5607 85 -43.5082 86 -44.1086 87 -43.5082 88 -44.1086 89 -45.6110 90 -43.3437 91 -45.6110 92 -43.3437 93 -45.5307 94 -43.2901 95 -45.5307 96 -43.2901 E-fermi : -1.7221 XC(G=0): -4.2509 alpha+bet : -3.1374 Fermi energy: -1.7220613748 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5341 2.00000 2 -28.5161 2.00000 3 -26.4466 2.00000 4 -26.4371 2.00000 5 -25.7723 2.00000 6 -25.6776 2.00000 7 -25.5816 2.00000 8 -25.5099 2.00000 9 -25.4914 2.00000 10 -25.2888 2.00000 11 -25.1260 2.00000 12 -25.1121 2.00000 13 -24.6694 2.00000 14 -24.6652 2.00000 15 -24.3998 2.00000 16 -24.3772 2.00000 17 -24.3602 2.00000 18 -24.3476 2.00000 19 -24.3397 2.00000 20 -24.3372 2.00000 21 -24.1525 2.00000 22 -24.0461 2.00000 23 -23.2959 2.00000 24 -23.2737 2.00000 25 -23.0893 2.00000 26 -23.0885 2.00000 27 -22.1219 2.00000 28 -22.1210 2.00000 29 -21.7663 2.00000 30 -21.7586 2.00000 31 -21.5399 2.00000 32 -21.4553 2.00000 33 -21.2630 2.00000 34 -21.1584 2.00000 35 -20.2925 2.00000 36 -20.2272 2.00000 37 -20.2139 2.00000 38 -20.1810 2.00000 39 -20.0287 2.00000 40 -19.9634 2.00000 41 -14.8617 2.00000 42 -14.4535 2.00000 43 -14.2943 2.00000 44 -14.2743 2.00000 45 -13.8984 2.00000 46 -13.7798 2.00000 47 -13.4928 2.00000 48 -13.2356 2.00000 49 -13.0299 2.00000 50 -12.9900 2.00000 51 -12.9573 2.00000 52 -12.8729 2.00000 53 -12.7454 2.00000 54 -12.6287 2.00000 55 -12.1190 2.00000 56 -11.9000 2.00000 57 -11.7488 2.00000 58 -11.6306 2.00000 59 -11.5813 2.00000 60 -11.3849 2.00000 61 -11.3344 2.00000 62 -11.2213 2.00000 63 -10.9903 2.00000 64 -10.8169 2.00000 65 -10.8000 2.00000 66 -10.7899 2.00000 67 -10.6851 2.00000 68 -10.6388 2.00000 69 -10.6011 2.00000 70 -10.5138 2.00000 71 -10.4581 2.00000 72 -10.2371 2.00000 73 -10.1831 2.00000 74 -10.0730 2.00000 75 -10.0669 2.00000 76 -9.9859 2.00000 77 -9.9218 2.00000 78 -9.8117 2.00000 79 -9.7979 2.00000 80 -9.7285 2.00000 81 -9.6810 2.00000 82 -9.6697 2.00000 83 -9.5549 2.00000 84 -9.4193 2.00000 85 -9.1309 2.00000 86 -8.8994 2.00000 87 -8.7159 2.00000 88 -8.6697 2.00000 89 -8.5503 2.00000 90 -8.4872 2.00000 91 -8.4782 2.00000 92 -8.4264 2.00000 93 -8.4260 2.00000 94 -8.3660 2.00000 95 -8.2047 2.00000 96 -8.1558 2.00000 97 -8.1028 2.00000 98 -8.0306 2.00000 99 -7.9976 2.00000 100 -7.9860 2.00000 101 -7.9839 2.00000 102 -7.9415 2.00000 103 -7.8872 2.00000 104 -7.8556 2.00000 105 -7.8446 2.00000 106 -7.8152 2.00000 107 -7.7419 2.00000 108 -7.7408 2.00000 109 -7.7240 2.00000 110 -7.6648 2.00000 111 -7.6070 2.00000 112 -7.4799 2.00000 113 -7.4201 2.00000 114 -7.2621 2.00000 115 -7.0611 2.00000 116 -6.8841 2.00000 117 -6.8389 2.00000 118 -6.7711 2.00000 119 -6.7340 2.00000 120 -6.6895 2.00000 121 -6.6670 2.00000 122 -6.6599 2.00000 123 -6.4327 2.00000 124 -6.4273 2.00000 125 -6.3075 2.00000 126 -6.2808 2.00000 127 -6.2189 2.00000 128 -6.2033 2.00000 129 -6.1771 2.00000 130 -6.0418 2.00000 131 -6.0031 2.00000 132 -5.9621 2.00000 133 -5.3783 2.00000 134 -5.2881 2.00000 135 -5.2668 2.00000 136 -5.1555 2.00000 137 -4.9792 2.00000 138 -4.9280 2.00000 139 -4.7825 2.00000 140 -4.6929 2.00000 141 -4.4503 2.00000 142 -4.4282 2.00000 143 -4.3519 2.00000 144 -4.2216 2.00000 145 -4.2070 2.00000 146 -4.0837 2.00000 147 -3.8531 2.00000 148 -3.8318 2.00000 149 -3.7474 2.00000 150 -3.7202 2.00000 151 -3.6323 2.00000 152 -3.5952 2.00000 153 -3.5016 2.00000 154 -3.3813 2.00000 155 -2.3925 2.00000 156 -2.3369 2.00000 157 -2.1537 2.00000 158 -2.0548 2.00000 159 -1.8698 1.99997 160 -1.8399 1.99914 161 -1.6128 0.00200 162 -0.4150 0.00000 163 -0.0495 0.00000 164 0.2861 0.00000 165 0.8877 0.00000 166 1.1666 0.00000 167 1.4060 0.00000 168 1.8044 0.00000 169 1.8957 0.00000 170 1.9344 0.00000 171 1.9621 0.00000 172 2.1600 0.00000 173 2.4123 0.00000 174 2.5165 0.00000 175 2.6693 0.00000 176 2.7189 0.00000 177 2.8145 0.00000 178 2.9080 0.00000 179 2.9479 0.00000 180 2.9505 0.00000 181 2.9727 0.00000 182 3.0806 0.00000 183 3.1055 0.00000 184 3.2377 0.00000 185 3.2402 0.00000 186 3.4840 0.00000 187 3.4979 0.00000 188 3.7095 0.00000 189 3.7592 0.00000 190 3.7775 0.00000 191 3.8270 0.00000 192 3.9238 0.00000 193 4.0603 0.00000 194 4.1171 0.00000 195 4.1877 0.00000 196 4.1991 0.00000 197 4.3120 0.00000 198 4.4095 0.00000 199 4.4813 0.00000 200 4.5376 0.00000 201 4.6734 0.00000 202 4.8552 0.00000 203 4.8788 0.00000 204 5.0021 0.00000 205 5.1264 0.00000 206 5.2012 0.00000 207 5.2459 0.00000 208 5.2512 0.00000 209 5.3096 0.00000 210 5.3137 0.00000 211 5.4100 0.00000 212 5.4211 0.00000 213 5.5225 0.00000 214 5.5733 0.00000 215 5.6457 0.00000 216 5.6512 0.00000 217 5.7147 0.00000 218 5.7851 0.00000 219 5.7855 0.00000 220 5.8670 0.00000 221 5.9290 0.00000 222 5.9552 0.00000 223 5.9741 0.00000 224 6.0439 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5273 2.00000 2 -28.5183 2.00000 3 -26.4438 2.00000 4 -26.4390 2.00000 5 -25.7539 2.00000 6 -25.7085 2.00000 7 -25.5635 2.00000 8 -25.5283 2.00000 9 -25.4433 2.00000 10 -25.3408 2.00000 11 -25.1334 2.00000 12 -25.1259 2.00000 13 -24.7323 2.00000 14 -24.7192 2.00000 15 -24.4365 2.00000 16 -24.4237 2.00000 17 -24.3536 2.00000 18 -24.3424 2.00000 19 -24.2390 2.00000 20 -24.2108 2.00000 21 -24.1273 2.00000 22 -24.0525 2.00000 23 -23.2912 2.00000 24 -23.2799 2.00000 25 -23.0895 2.00000 26 -23.0892 2.00000 27 -22.1187 2.00000 28 -22.1185 2.00000 29 -21.7928 2.00000 30 -21.7914 2.00000 31 -21.4972 2.00000 32 -21.4535 2.00000 33 -21.2279 2.00000 34 -21.1792 2.00000 35 -20.2749 2.00000 36 -20.2360 2.00000 37 -20.2152 2.00000 38 -20.2052 2.00000 39 -20.0071 2.00000 40 -19.9742 2.00000 41 -14.8438 2.00000 42 -14.6657 2.00000 43 -14.2908 2.00000 44 -14.2798 2.00000 45 -13.9107 2.00000 46 -13.8310 2.00000 47 -13.3583 2.00000 48 -13.3579 2.00000 49 -13.1444 2.00000 50 -13.0695 2.00000 51 -12.9041 2.00000 52 -12.8844 2.00000 53 -12.7095 2.00000 54 -12.5678 2.00000 55 -12.0227 2.00000 56 -11.9555 2.00000 57 -11.6063 2.00000 58 -11.5268 2.00000 59 -11.4800 2.00000 60 -11.3306 2.00000 61 -11.2697 2.00000 62 -11.2139 2.00000 63 -10.9531 2.00000 64 -10.8408 2.00000 65 -10.7804 2.00000 66 -10.7197 2.00000 67 -10.7184 2.00000 68 -10.6853 2.00000 69 -10.6308 2.00000 70 -10.5644 2.00000 71 -10.3346 2.00000 72 -10.2242 2.00000 73 -10.1584 2.00000 74 -10.0772 2.00000 75 -10.0747 2.00000 76 -10.0187 2.00000 77 -9.9355 2.00000 78 -9.9127 2.00000 79 -9.7453 2.00000 80 -9.7216 2.00000 81 -9.6945 2.00000 82 -9.6462 2.00000 83 -9.4995 2.00000 84 -9.3953 2.00000 85 -9.0737 2.00000 86 -8.8901 2.00000 87 -8.7907 2.00000 88 -8.7484 2.00000 89 -8.5686 2.00000 90 -8.5290 2.00000 91 -8.4627 2.00000 92 -8.4503 2.00000 93 -8.3455 2.00000 94 -8.3126 2.00000 95 -8.2073 2.00000 96 -8.1463 2.00000 97 -8.0951 2.00000 98 -8.0940 2.00000 99 -8.0647 2.00000 100 -8.0417 2.00000 101 -8.0361 2.00000 102 -7.9982 2.00000 103 -7.9529 2.00000 104 -7.8890 2.00000 105 -7.8217 2.00000 106 -7.7833 2.00000 107 -7.7293 2.00000 108 -7.6781 2.00000 109 -7.6512 2.00000 110 -7.6257 2.00000 111 -7.6224 2.00000 112 -7.4602 2.00000 113 -7.4296 2.00000 114 -7.4131 2.00000 115 -7.0059 2.00000 116 -6.9690 2.00000 117 -6.8356 2.00000 118 -6.8055 2.00000 119 -6.7437 2.00000 120 -6.7302 2.00000 121 -6.6137 2.00000 122 -6.5706 2.00000 123 -6.4005 2.00000 124 -6.3622 2.00000 125 -6.3255 2.00000 126 -6.3010 2.00000 127 -6.2297 2.00000 128 -6.1971 2.00000 129 -6.1736 2.00000 130 -6.1334 2.00000 131 -6.0952 2.00000 132 -6.0452 2.00000 133 -5.3607 2.00000 134 -5.3223 2.00000 135 -5.2603 2.00000 136 -5.1745 2.00000 137 -4.9601 2.00000 138 -4.9282 2.00000 139 -4.7689 2.00000 140 -4.7290 2.00000 141 -4.4440 2.00000 142 -4.4412 2.00000 143 -4.2974 2.00000 144 -4.2465 2.00000 145 -4.2051 2.00000 146 -4.1576 2.00000 147 -3.8689 2.00000 148 -3.8596 2.00000 149 -3.7083 2.00000 150 -3.7045 2.00000 151 -3.6313 2.00000 152 -3.6227 2.00000 153 -3.4594 2.00000 154 -3.4007 2.00000 155 -2.3657 2.00000 156 -2.3396 2.00000 157 -2.1254 2.00000 158 -2.0764 2.00000 159 -1.8695 1.99997 160 -1.8551 1.99983 161 -1.2577 0.00000 162 -0.5267 0.00000 163 0.2680 0.00000 164 0.2876 0.00000 165 0.6541 0.00000 166 1.0558 0.00000 167 1.4520 0.00000 168 1.5370 0.00000 169 1.7434 0.00000 170 1.8185 0.00000 171 2.1295 0.00000 172 2.2672 0.00000 173 2.4333 0.00000 174 2.4473 0.00000 175 2.5638 0.00000 176 2.6876 0.00000 177 2.7241 0.00000 178 2.9044 0.00000 179 3.0098 0.00000 180 3.0624 0.00000 181 3.1039 0.00000 182 3.1128 0.00000 183 3.2842 0.00000 184 3.3207 0.00000 185 3.3490 0.00000 186 3.4311 0.00000 187 3.4988 0.00000 188 3.7045 0.00000 189 3.7382 0.00000 190 3.7752 0.00000 191 3.8857 0.00000 192 4.0337 0.00000 193 4.1087 0.00000 194 4.1844 0.00000 195 4.1936 0.00000 196 4.3724 0.00000 197 4.4592 0.00000 198 4.5181 0.00000 199 4.5632 0.00000 200 4.6178 0.00000 201 4.7651 0.00000 202 4.7851 0.00000 203 4.8588 0.00000 204 4.9227 0.00000 205 4.9415 0.00000 206 5.0212 0.00000 207 5.1025 0.00000 208 5.1569 0.00000 209 5.2525 0.00000 210 5.3884 0.00000 211 5.3940 0.00000 212 5.4591 0.00000 213 5.4958 0.00000 214 5.5289 0.00000 215 5.6121 0.00000 216 5.6311 0.00000 217 5.6957 0.00000 218 5.7637 0.00000 219 5.7869 0.00000 220 5.8141 0.00000 221 5.8754 0.00000 222 5.9147 0.00000 223 6.0034 0.00000 224 6.0254 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5251 2.00000 2 -28.5251 2.00000 3 -26.4418 2.00000 4 -26.4418 2.00000 5 -25.7187 2.00000 6 -25.7187 2.00000 7 -25.6051 2.00000 8 -25.6051 2.00000 9 -25.3032 2.00000 10 -25.3032 2.00000 11 -25.1575 2.00000 12 -25.1575 2.00000 13 -24.6664 2.00000 14 -24.6664 2.00000 15 -24.3883 2.00000 16 -24.3883 2.00000 17 -24.3494 2.00000 18 -24.3494 2.00000 19 -24.3434 2.00000 20 -24.3434 2.00000 21 -24.0950 2.00000 22 -24.0950 2.00000 23 -23.2851 2.00000 24 -23.2851 2.00000 25 -23.0891 2.00000 26 -23.0891 2.00000 27 -22.1215 2.00000 28 -22.1215 2.00000 29 -21.7638 2.00000 30 -21.7638 2.00000 31 -21.4953 2.00000 32 -21.4953 2.00000 33 -21.2150 2.00000 34 -21.2150 2.00000 35 -20.2559 2.00000 36 -20.2559 2.00000 37 -20.1964 2.00000 38 -20.1964 2.00000 39 -19.9976 2.00000 40 -19.9976 2.00000 41 -14.7122 2.00000 42 -14.7122 2.00000 43 -14.2860 2.00000 44 -14.2860 2.00000 45 -13.6625 2.00000 46 -13.6625 2.00000 47 -13.4820 2.00000 48 -13.4820 2.00000 49 -13.0113 2.00000 50 -13.0113 2.00000 51 -12.9192 2.00000 52 -12.9192 2.00000 53 -12.7457 2.00000 54 -12.7457 2.00000 55 -11.9425 2.00000 56 -11.9425 2.00000 57 -11.6364 2.00000 58 -11.6364 2.00000 59 -11.5077 2.00000 60 -11.5077 2.00000 61 -11.3202 2.00000 62 -11.3202 2.00000 63 -10.8734 2.00000 64 -10.8734 2.00000 65 -10.7625 2.00000 66 -10.7625 2.00000 67 -10.7149 2.00000 68 -10.7149 2.00000 69 -10.6560 2.00000 70 -10.6560 2.00000 71 -10.3037 2.00000 72 -10.3037 2.00000 73 -10.0990 2.00000 74 -10.0990 2.00000 75 -9.9660 2.00000 76 -9.9660 2.00000 77 -9.8809 2.00000 78 -9.8809 2.00000 79 -9.8001 2.00000 80 -9.8001 2.00000 81 -9.6582 2.00000 82 -9.6582 2.00000 83 -9.5111 2.00000 84 -9.5111 2.00000 85 -8.9380 2.00000 86 -8.9380 2.00000 87 -8.7182 2.00000 88 -8.7182 2.00000 89 -8.5391 2.00000 90 -8.5391 2.00000 91 -8.4604 2.00000 92 -8.4604 2.00000 93 -8.4115 2.00000 94 -8.4115 2.00000 95 -8.1697 2.00000 96 -8.1697 2.00000 97 -8.0721 2.00000 98 -8.0721 2.00000 99 -8.0443 2.00000 100 -8.0443 2.00000 101 -7.9562 2.00000 102 -7.9562 2.00000 103 -7.8797 2.00000 104 -7.8797 2.00000 105 -7.7901 2.00000 106 -7.7901 2.00000 107 -7.7399 2.00000 108 -7.7399 2.00000 109 -7.6325 2.00000 110 -7.6325 2.00000 111 -7.4913 2.00000 112 -7.4913 2.00000 113 -7.4078 2.00000 114 -7.4078 2.00000 115 -7.0311 2.00000 116 -7.0311 2.00000 117 -6.8223 2.00000 118 -6.8223 2.00000 119 -6.7767 2.00000 120 -6.7767 2.00000 121 -6.6059 2.00000 122 -6.6059 2.00000 123 -6.3843 2.00000 124 -6.3843 2.00000 125 -6.2952 2.00000 126 -6.2952 2.00000 127 -6.2027 2.00000 128 -6.2027 2.00000 129 -6.0838 2.00000 130 -6.0838 2.00000 131 -6.0214 2.00000 132 -6.0214 2.00000 133 -5.3145 2.00000 134 -5.3145 2.00000 135 -5.1976 2.00000 136 -5.1976 2.00000 137 -4.9662 2.00000 138 -4.9662 2.00000 139 -4.7338 2.00000 140 -4.7338 2.00000 141 -4.4254 2.00000 142 -4.4254 2.00000 143 -4.2660 2.00000 144 -4.2660 2.00000 145 -4.1919 2.00000 146 -4.1919 2.00000 147 -3.8576 2.00000 148 -3.8576 2.00000 149 -3.7033 2.00000 150 -3.7033 2.00000 151 -3.6451 2.00000 152 -3.6451 2.00000 153 -3.4324 2.00000 154 -3.4324 2.00000 155 -2.3570 2.00000 156 -2.3570 2.00000 157 -2.1035 2.00000 158 -2.1035 2.00000 159 -1.8604 1.99991 160 -1.8604 1.99991 161 -1.1943 0.00000 162 -1.1943 0.00000 163 0.3470 0.00000 164 0.3470 0.00000 165 1.1682 0.00000 166 1.1682 0.00000 167 1.4660 0.00000 168 1.4660 0.00000 169 1.8170 0.00000 170 1.8170 0.00000 171 2.0593 0.00000 172 2.0593 0.00000 173 2.4254 0.00000 174 2.4254 0.00000 175 2.6304 0.00000 176 2.6304 0.00000 177 2.8750 0.00000 178 2.8750 0.00000 179 3.0039 0.00000 180 3.0039 0.00000 181 3.0719 0.00000 182 3.0719 0.00000 183 3.2247 0.00000 184 3.2247 0.00000 185 3.3064 0.00000 186 3.3064 0.00000 187 3.5411 0.00000 188 3.5411 0.00000 189 3.7526 0.00000 190 3.7526 0.00000 191 3.9244 0.00000 192 3.9244 0.00000 193 4.2528 0.00000 194 4.2528 0.00000 195 4.3872 0.00000 196 4.3872 0.00000 197 4.4887 0.00000 198 4.4887 0.00000 199 4.5969 0.00000 200 4.5969 0.00000 201 4.7264 0.00000 202 4.7264 0.00000 203 4.9201 0.00000 204 4.9201 0.00000 205 4.9581 0.00000 206 4.9581 0.00000 207 5.1065 0.00000 208 5.1065 0.00000 209 5.1786 0.00000 210 5.1786 0.00000 211 5.4364 0.00000 212 5.4364 0.00000 213 5.5174 0.00000 214 5.5174 0.00000 215 5.5526 0.00000 216 5.5526 0.00000 217 5.6333 0.00000 218 5.6333 0.00000 219 5.7729 0.00000 220 5.7729 0.00000 221 5.8373 0.00000 222 5.8373 0.00000 223 5.9281 0.00000 224 5.9281 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5230 2.00000 2 -28.5226 2.00000 3 -26.4419 2.00000 4 -26.4409 2.00000 5 -25.7114 2.00000 6 -25.6992 2.00000 7 -25.6285 2.00000 8 -25.6216 2.00000 9 -25.3073 2.00000 10 -25.2732 2.00000 11 -25.2147 2.00000 12 -25.1349 2.00000 13 -24.7376 2.00000 14 -24.7306 2.00000 15 -24.4338 2.00000 16 -24.4229 2.00000 17 -24.3484 2.00000 18 -24.3476 2.00000 19 -24.2320 2.00000 20 -24.2203 2.00000 21 -24.1025 2.00000 22 -24.0684 2.00000 23 -23.2921 2.00000 24 -23.2786 2.00000 25 -23.0906 2.00000 26 -23.0888 2.00000 27 -22.1203 2.00000 28 -22.1170 2.00000 29 -21.7985 2.00000 30 -21.7910 2.00000 31 -21.4853 2.00000 32 -21.4504 2.00000 33 -21.2330 2.00000 34 -21.1837 2.00000 35 -20.2759 2.00000 36 -20.2399 2.00000 37 -20.2108 2.00000 38 -20.2050 2.00000 39 -20.0118 2.00000 40 -19.9691 2.00000 41 -14.7970 2.00000 42 -14.7504 2.00000 43 -14.2949 2.00000 44 -14.2776 2.00000 45 -13.7674 2.00000 46 -13.7672 2.00000 47 -13.4545 2.00000 48 -13.4450 2.00000 49 -13.1402 2.00000 50 -13.1002 2.00000 51 -12.9198 2.00000 52 -12.9026 2.00000 53 -12.7041 2.00000 54 -12.5858 2.00000 55 -11.8928 2.00000 56 -11.7971 2.00000 57 -11.6913 2.00000 58 -11.6576 2.00000 59 -11.4407 2.00000 60 -11.3565 2.00000 61 -11.3195 2.00000 62 -11.1376 2.00000 63 -10.9701 2.00000 64 -10.8444 2.00000 65 -10.7762 2.00000 66 -10.7535 2.00000 67 -10.7267 2.00000 68 -10.7000 2.00000 69 -10.6609 2.00000 70 -10.5352 2.00000 71 -10.2607 2.00000 72 -10.2341 2.00000 73 -10.1198 2.00000 74 -10.1143 2.00000 75 -10.0709 2.00000 76 -9.9830 2.00000 77 -9.9349 2.00000 78 -9.9173 2.00000 79 -9.7507 2.00000 80 -9.7170 2.00000 81 -9.6942 2.00000 82 -9.6283 2.00000 83 -9.4835 2.00000 84 -9.4682 2.00000 85 -9.0108 2.00000 86 -8.9696 2.00000 87 -8.8199 2.00000 88 -8.7553 2.00000 89 -8.6115 2.00000 90 -8.5498 2.00000 91 -8.4648 2.00000 92 -8.4626 2.00000 93 -8.3191 2.00000 94 -8.3120 2.00000 95 -8.1879 2.00000 96 -8.1693 2.00000 97 -8.1337 2.00000 98 -8.1300 2.00000 99 -8.0324 2.00000 100 -8.0235 2.00000 101 -7.9958 2.00000 102 -7.9671 2.00000 103 -7.9063 2.00000 104 -7.8613 2.00000 105 -7.8337 2.00000 106 -7.7946 2.00000 107 -7.7269 2.00000 108 -7.6723 2.00000 109 -7.6656 2.00000 110 -7.6214 2.00000 111 -7.5043 2.00000 112 -7.4909 2.00000 113 -7.3910 2.00000 114 -7.3724 2.00000 115 -7.1143 2.00000 116 -6.9697 2.00000 117 -6.9247 2.00000 118 -6.8231 2.00000 119 -6.7961 2.00000 120 -6.6528 2.00000 121 -6.6090 2.00000 122 -6.5956 2.00000 123 -6.3998 2.00000 124 -6.3971 2.00000 125 -6.3431 2.00000 126 -6.2298 2.00000 127 -6.2160 2.00000 128 -6.2057 2.00000 129 -6.1665 2.00000 130 -6.1343 2.00000 131 -6.0721 2.00000 132 -6.0711 2.00000 133 -5.3729 2.00000 134 -5.3059 2.00000 135 -5.2685 2.00000 136 -5.1399 2.00000 137 -4.9676 2.00000 138 -4.9004 2.00000 139 -4.7748 2.00000 140 -4.7669 2.00000 141 -4.4837 2.00000 142 -4.3664 2.00000 143 -4.3205 2.00000 144 -4.2641 2.00000 145 -4.1863 2.00000 146 -4.1579 2.00000 147 -3.8702 2.00000 148 -3.8546 2.00000 149 -3.7515 2.00000 150 -3.6679 2.00000 151 -3.6426 2.00000 152 -3.6401 2.00000 153 -3.4351 2.00000 154 -3.4028 2.00000 155 -2.3783 2.00000 156 -2.3349 2.00000 157 -2.1340 2.00000 158 -2.0644 2.00000 159 -1.8669 1.99996 160 -1.8525 1.99978 161 -0.9843 0.00000 162 -0.8432 0.00000 163 0.1496 0.00000 164 0.1562 0.00000 165 0.8373 0.00000 166 1.0418 0.00000 167 1.5583 0.00000 168 1.5741 0.00000 169 1.9449 0.00000 170 1.9960 0.00000 171 2.0340 0.00000 172 2.1939 0.00000 173 2.4592 0.00000 174 2.5230 0.00000 175 2.6025 0.00000 176 2.6608 0.00000 177 2.8204 0.00000 178 2.8551 0.00000 179 2.9494 0.00000 180 3.0831 0.00000 181 3.1338 0.00000 182 3.1418 0.00000 183 3.1612 0.00000 184 3.2221 0.00000 185 3.3021 0.00000 186 3.3751 0.00000 187 3.6196 0.00000 188 3.6401 0.00000 189 3.6670 0.00000 190 3.7000 0.00000 191 3.8343 0.00000 192 3.8522 0.00000 193 4.1224 0.00000 194 4.1320 0.00000 195 4.3075 0.00000 196 4.3336 0.00000 197 4.4353 0.00000 198 4.4447 0.00000 199 4.6148 0.00000 200 4.6659 0.00000 201 4.7748 0.00000 202 4.8341 0.00000 203 4.8375 0.00000 204 4.9346 0.00000 205 4.9618 0.00000 206 4.9893 0.00000 207 5.0563 0.00000 208 5.1465 0.00000 209 5.2187 0.00000 210 5.3543 0.00000 211 5.4022 0.00000 212 5.4362 0.00000 213 5.5000 0.00000 214 5.5545 0.00000 215 5.6255 0.00000 216 5.6305 0.00000 217 5.6910 0.00000 218 5.6969 0.00000 219 5.7506 0.00000 220 5.7798 0.00000 221 5.8593 0.00000 222 5.8608 0.00000 223 5.9552 0.00000 224 6.0211 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.683 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.683 30.963 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.915 -0.000 -0.001 10.350 -0.001 -0.001 0.002 0.012 -0.000 6.915 0.001 -0.001 10.350 0.002 -0.001 -0.005 -0.001 0.001 6.914 -0.001 0.002 10.347 -0.003 -0.010 10.350 -0.001 -0.001 14.570 -0.002 -0.003 0.007 0.026 -0.001 10.350 0.002 -0.002 14.570 0.003 -0.003 -0.010 -0.001 0.002 10.347 -0.003 0.003 14.565 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.898 -0.042 0.015 -0.046 0.017 -0.002 0.006 -0.003 0.010 0.021 -0.012 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.006 -0.009 -0.002 -0.001 -0.019 -0.046 0.001 0.011 0.097 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.004 0.017 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.008 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.008 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.024 -0.001 -0.019 -0.004 0.008 0.002 0.001 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289180 Edisp (eV): -5.31173 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78734.24079 79033.91110-85604.04201 -364.68872 389.75466 272.45447 Hartree 83478.21890 83784.92801-77841.17586 -174.82366 192.73561 171.83820 E(xc) -1470.48296 -1470.20401 -1473.84844 -0.89297 0.99687 0.67256 Local ************************159076.26599 501.10204 -544.09464 -427.29448 n-local -842.95543 -835.77769 -856.21224 -3.09283 1.07770 0.79708 augment 206.32436 209.40279 220.25911 2.44423 -2.49715 -1.00520 Kinetic 6056.25112 6087.21965 6269.66776 40.16448 -37.29268 -18.28362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71516 -6.47881 -5.80221 0.07518 -0.11995 -0.01827 ------------------------------------------------------------------------------------- Total 2.83854 0.08098 -2.14926 0.28774 0.56041 -0.83926 in kB 2.45023 0.06991 -1.85524 0.24838 0.48375 -0.72445 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.368E+01 0.298E+01 0.146E+03 -.311E+01 -.243E+01 -.147E+03 -.638E+00 -.585E+00 0.158E+01 0.274E-03 0.582E-04 -.142E-02 0.368E+01 0.298E+01 0.146E+03 -.311E+01 -.243E+01 -.147E+03 -.638E+00 -.585E+00 0.158E+01 0.274E-03 0.583E-04 -.142E-02 0.198E+00 0.653E+00 -.277E+03 -.401E+00 -.117E+01 0.276E+03 0.198E+00 0.568E+00 0.106E+01 0.171E-03 0.286E-03 -.188E-02 0.198E+00 0.653E+00 -.277E+03 -.401E+00 -.117E+01 0.276E+03 0.198E+00 0.568E+00 0.106E+01 0.171E-03 0.286E-03 -.188E-02 -.104E+02 -.766E+01 -.288E+03 0.885E+01 0.912E+01 0.282E+03 0.151E+01 -.143E+01 0.575E+01 -.412E-03 0.161E-02 -.378E-02 0.319E+01 -.799E+00 0.992E+03 -.474E+01 -.237E+01 -.999E+03 0.152E+01 0.312E+01 0.612E+01 -.422E-03 -.514E-03 0.872E-03 -.104E+02 -.766E+01 -.288E+03 0.885E+01 0.912E+01 0.282E+03 0.151E+01 -.143E+01 0.575E+01 -.412E-03 0.161E-02 -.378E-02 0.319E+01 -.799E+00 0.992E+03 -.474E+01 -.237E+01 -.999E+03 0.152E+01 0.312E+01 0.612E+01 -.422E-03 -.514E-03 0.872E-03 -.187E+03 0.107E+03 -.172E+03 0.222E+03 -.129E+03 0.162E+03 -.352E+02 0.216E+02 0.107E+02 0.322E-02 -.187E-02 -.377E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.253E+02 0.182E+02 -.259E-02 0.927E-03 0.352E-03 -.187E+03 0.107E+03 -.172E+03 0.222E+03 -.129E+03 0.162E+03 -.352E+02 0.216E+02 0.107E+02 0.322E-02 -.187E-02 -.377E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.169E+03 -.115E+04 0.341E+02 -.253E+02 0.182E+02 -.259E-02 0.927E-03 0.352E-03 -.249E+02 -.898E+02 -.851E+03 0.281E+02 0.101E+03 0.882E+03 -.327E+01 -.109E+02 -.306E+02 0.271E-02 -.247E-03 0.782E-03 -.151E+02 0.234E+03 0.125E+04 0.180E+02 -.277E+03 -.129E+04 -.288E+01 0.423E+02 0.328E+02 0.152E-02 -.625E-02 -.229E-02 -.249E+02 -.898E+02 -.851E+03 0.281E+02 0.101E+03 0.882E+03 -.327E+01 -.109E+02 -.306E+02 0.271E-02 -.246E-03 0.783E-03 -.151E+02 0.234E+03 0.125E+04 0.180E+02 -.277E+03 -.129E+04 -.288E+01 0.423E+02 0.328E+02 0.152E-02 -.625E-02 -.229E-02 0.125E+02 -.198E+03 0.418E+02 -.159E+02 0.238E+03 -.732E+02 0.348E+01 -.401E+02 0.314E+02 0.114E-02 -.659E-04 0.110E-02 0.612E+02 0.992E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.511E+01 0.135E+02 -.294E+02 -.185E-02 -.145E-02 0.408E-02 0.125E+02 -.198E+03 0.418E+02 -.159E+02 0.238E+03 -.732E+02 0.348E+01 -.401E+02 0.314E+02 0.114E-02 -.653E-04 0.110E-02 0.612E+02 0.992E+02 0.479E+03 -.663E+02 -.113E+03 -.450E+03 0.511E+01 0.135E+02 -.294E+02 -.185E-02 -.145E-02 0.408E-02 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.246E+03 0.341E+02 0.271E+02 0.639E+01 0.335E-02 0.139E-02 -.293E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.753E+01 -.635E-03 0.483E-03 0.114E-02 0.173E+03 0.147E+03 -.253E+03 -.207E+03 -.174E+03 0.246E+03 0.341E+02 0.271E+02 0.639E+01 0.335E-02 0.139E-02 -.293E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.123E+03 -.105E+04 -.340E+02 -.196E+02 0.753E+01 -.635E-03 0.483E-03 0.114E-02 -.865E+01 -.161E+02 0.202E+03 -.504E+01 0.120E+02 -.238E+03 0.137E+02 0.413E+01 0.360E+02 -.418E-02 0.470E-03 -.165E-02 0.152E+02 0.318E+02 0.591E+03 -.640E+01 -.431E+02 -.565E+03 -.886E+01 0.113E+02 -.264E+02 -.152E-02 -.224E-02 -.360E-02 -.865E+01 -.161E+02 0.202E+03 -.504E+01 0.120E+02 -.238E+03 0.137E+02 0.413E+01 0.360E+02 -.418E-02 0.470E-03 -.165E-02 0.152E+02 0.318E+02 0.591E+03 -.640E+01 -.431E+02 -.565E+03 -.886E+01 0.113E+02 -.264E+02 -.152E-02 -.224E-02 -.360E-02 -.395E+02 0.394E+02 0.899E+02 0.769E+02 -.461E+02 -.734E+02 -.375E+02 0.659E+01 -.165E+02 -.676E-02 0.455E-02 -.856E-02 0.470E+02 -.555E+02 0.742E+03 -.706E+02 0.629E+02 -.732E+03 0.237E+02 -.744E+01 -.105E+02 0.568E-03 -.241E-02 0.865E-04 -.395E+02 0.394E+02 0.899E+02 0.769E+02 -.461E+02 -.734E+02 -.375E+02 0.659E+01 -.165E+02 -.676E-02 0.455E-02 -.856E-02 0.470E+02 -.555E+02 0.742E+03 -.706E+02 0.629E+02 -.732E+03 0.237E+02 -.744E+01 -.105E+02 0.568E-03 -.241E-02 0.864E-04 0.567E+02 -.325E+02 0.168E+03 -.773E+02 0.419E+02 -.137E+03 0.205E+02 -.932E+01 -.312E+02 0.252E-02 -.257E-02 -.305E-02 -.585E+02 -.965E+01 0.519E+03 0.445E+02 -.368E+01 -.493E+03 0.140E+02 0.134E+02 -.260E+02 0.333E-02 0.118E-02 -.677E-02 0.567E+02 -.325E+02 0.168E+03 -.773E+02 0.419E+02 -.137E+03 0.205E+02 -.932E+01 -.312E+02 0.252E-02 -.257E-02 -.305E-02 -.585E+02 -.965E+01 0.519E+03 0.445E+02 -.368E+01 -.493E+03 0.140E+02 0.134E+02 -.260E+02 0.333E-02 0.118E-02 -.677E-02 0.469E+01 -.800E+01 -.747E+03 -.228E+02 0.923E+01 0.774E+03 0.181E+02 -.114E+01 -.277E+02 0.266E-04 -.243E-03 -.266E-02 0.268E+02 0.625E+01 -.108E+04 -.453E+02 0.113E+02 0.111E+04 0.185E+02 -.175E+02 -.283E+02 0.981E-03 -.723E-03 -.419E-02 0.469E+01 -.800E+01 -.747E+03 -.228E+02 0.923E+01 0.774E+03 0.181E+02 -.114E+01 -.277E+02 0.265E-04 -.242E-03 -.266E-02 0.268E+02 0.625E+01 -.108E+04 -.453E+02 0.113E+02 0.111E+04 0.185E+02 -.175E+02 -.283E+02 0.981E-03 -.723E-03 -.419E-02 0.217E+01 -.339E+00 -.790E+03 0.133E+02 0.225E+01 0.818E+03 -.155E+02 -.188E+01 -.271E+02 0.514E-03 0.198E-02 -.463E-02 -.312E+02 0.204E+02 -.108E+04 0.591E+02 -.903E+01 0.111E+04 -.280E+02 -.115E+02 -.263E+02 -.797E-02 0.687E-02 -.102E-01 0.217E+01 -.339E+00 -.790E+03 0.133E+02 0.225E+01 0.818E+03 -.155E+02 -.188E+01 -.271E+02 0.514E-03 0.198E-02 -.463E-02 -.312E+02 0.204E+02 -.108E+04 0.591E+02 -.903E+01 0.111E+04 -.280E+02 -.115E+02 -.263E+02 -.797E-02 0.687E-02 -.102E-01 -.318E+02 -.419E+02 -.110E+04 0.568E+02 0.525E+02 0.107E+04 -.249E+02 -.107E+02 0.330E+02 0.102E-02 0.170E-02 -.266E-02 0.624E+01 -.993E+01 -.401E+03 -.464E+01 0.245E+02 0.426E+03 -.159E+01 -.146E+02 -.245E+02 -.149E-03 0.351E-02 -.500E-02 -.318E+02 -.419E+02 -.110E+04 0.568E+02 0.525E+02 0.107E+04 -.249E+02 -.107E+02 0.330E+02 0.102E-02 0.170E-02 -.266E-02 0.624E+01 -.993E+01 -.401E+03 -.464E+01 0.245E+02 0.426E+03 -.159E+01 -.146E+02 -.245E+02 -.149E-03 0.351E-02 -.500E-02 0.117E+02 -.505E+02 -.264E+02 -.136E+02 0.567E+02 0.317E+02 0.197E+01 -.614E+01 -.530E+01 0.147E-04 -.618E-04 -.981E-03 0.141E+01 0.130E+02 0.175E+03 0.332E+00 -.159E+02 -.179E+03 -.175E+01 0.296E+01 0.469E+01 -.993E-04 0.670E-05 -.629E-04 0.117E+02 -.505E+02 -.264E+02 -.136E+02 0.567E+02 0.317E+02 0.197E+01 -.614E+01 -.530E+01 0.147E-04 -.617E-04 -.981E-03 0.141E+01 0.130E+02 0.175E+03 0.332E+00 -.159E+02 -.179E+03 -.175E+01 0.296E+01 0.469E+01 -.993E-04 0.671E-05 -.629E-04 -.499E+02 0.324E+02 -.324E+01 0.561E+02 -.369E+02 0.651E+01 -.614E+01 0.456E+01 -.322E+01 0.140E-03 -.230E-04 -.785E-03 0.405E+02 -.229E+02 0.132E+03 -.458E+02 0.279E+02 -.134E+03 0.534E+01 -.504E+01 0.198E+01 -.134E-03 0.169E-05 -.150E-03 -.499E+02 0.324E+02 -.324E+01 0.561E+02 -.369E+02 0.651E+01 -.614E+01 0.456E+01 -.322E+01 0.140E-03 -.230E-04 -.785E-03 0.405E+02 -.229E+02 0.132E+03 -.458E+02 0.279E+02 -.134E+03 0.534E+01 -.504E+01 0.198E+01 -.134E-03 0.169E-05 -.150E-03 0.547E+02 0.539E+02 0.450E+02 -.608E+02 -.593E+02 -.467E+02 0.610E+01 0.544E+01 0.176E+01 -.650E-03 -.253E-03 -.104E-02 -.361E+02 -.244E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.403E+00 0.682E-05 0.154E-04 -.102E-03 0.547E+02 0.539E+02 0.450E+02 -.608E+02 -.593E+02 -.467E+02 0.610E+01 0.544E+01 0.176E+01 -.650E-03 -.253E-03 -.104E-02 -.361E+02 -.244E+02 0.113E+03 0.423E+02 0.282E+02 -.113E+03 -.619E+01 -.385E+01 -.403E+00 0.682E-05 0.154E-04 -.102E-03 0.278E+02 -.557E+02 0.261E+02 -.309E+02 0.628E+02 -.271E+02 0.314E+01 -.712E+01 0.102E+01 -.394E-03 0.424E-03 -.100E-02 -.964E+01 0.225E+02 0.191E+03 0.103E+02 -.280E+02 -.195E+03 -.703E+00 0.551E+01 0.468E+01 -.131E-04 0.219E-03 0.624E-04 0.278E+02 -.557E+02 0.261E+02 -.309E+02 0.628E+02 -.271E+02 0.314E+01 -.712E+01 0.102E+01 -.394E-03 0.424E-03 -.100E-02 -.964E+01 0.225E+02 0.191E+03 0.103E+02 -.280E+02 -.195E+03 -.703E+00 0.551E+01 0.468E+01 -.131E-04 0.219E-03 0.624E-04 -.673E+02 -.200E+02 0.738E+02 0.745E+02 0.214E+02 -.769E+02 -.721E+01 -.139E+01 0.308E+01 0.118E-03 -.132E-03 -.535E-03 -.171E+00 -.255E+01 0.161E+03 -.307E+01 0.308E+01 -.166E+03 0.325E+01 -.521E+00 0.463E+01 0.182E-03 0.553E-04 -.328E-03 -.673E+02 -.200E+02 0.738E+02 0.745E+02 0.214E+02 -.769E+02 -.721E+01 -.139E+01 0.308E+01 0.118E-03 -.132E-03 -.535E-03 -.171E+00 -.255E+01 0.161E+03 -.307E+01 0.308E+01 -.166E+03 0.325E+01 -.521E+00 0.463E+01 0.182E-03 0.553E-04 -.328E-03 0.304E+02 0.255E+02 0.827E+02 -.326E+02 -.293E+02 -.865E+02 0.221E+01 0.377E+01 0.387E+01 0.502E-04 -.299E-03 -.601E-03 -.602E+02 -.345E+02 0.113E+03 0.670E+02 0.386E+02 -.114E+03 -.684E+01 -.401E+01 0.153E+01 0.220E-03 0.108E-03 -.505E-03 0.304E+02 0.255E+02 0.827E+02 -.326E+02 -.293E+02 -.865E+02 0.221E+01 0.377E+01 0.387E+01 0.502E-04 -.299E-03 -.601E-03 -.602E+02 -.345E+02 0.113E+03 0.670E+02 0.386E+02 -.114E+03 -.684E+01 -.401E+01 0.153E+01 0.220E-03 0.108E-03 -.505E-03 0.351E+01 -.204E+02 -.400E+02 -.473E+01 0.246E+02 0.344E+02 0.123E+01 -.421E+01 0.563E+01 -.809E-04 -.375E-04 -.793E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.526E+00 0.732E+01 0.229E+01 0.217E-03 0.205E-03 -.744E-03 0.351E+01 -.204E+02 -.400E+02 -.473E+01 0.246E+02 0.344E+02 0.123E+01 -.421E+01 0.563E+01 -.809E-04 -.375E-04 -.793E-03 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.713E+02 0.148E+03 0.526E+00 0.732E+01 0.229E+01 0.217E-03 0.205E-03 -.743E-03 -.504E+02 0.127E+02 -.103E+03 0.567E+02 -.166E+02 0.101E+03 -.631E+01 0.386E+01 0.137E+01 -.325E-04 -.969E-04 -.843E-03 -.485E+02 -.180E+02 -.144E+03 0.546E+02 0.203E+02 0.141E+03 -.603E+01 -.230E+01 0.341E+01 -.409E-04 -.712E-04 -.983E-03 -.504E+02 0.127E+02 -.103E+03 0.567E+02 -.166E+02 0.101E+03 -.631E+01 0.386E+01 0.137E+01 -.325E-04 -.968E-04 -.843E-03 -.485E+02 -.180E+02 -.144E+03 0.546E+02 0.203E+02 0.141E+03 -.603E+01 -.230E+01 0.341E+01 -.409E-04 -.712E-04 -.983E-03 0.441E+02 0.153E+02 -.104E+03 -.499E+02 -.192E+02 0.103E+03 0.573E+01 0.389E+01 0.167E+01 -.523E-04 -.196E-03 -.806E-03 0.614E+02 -.279E+02 -.161E+03 -.684E+02 0.310E+02 0.159E+03 0.698E+01 -.334E+01 0.210E+01 -.384E-03 0.323E-03 -.119E-02 0.441E+02 0.153E+02 -.104E+03 -.499E+02 -.192E+02 0.103E+03 0.573E+01 0.389E+01 0.167E+01 -.523E-04 -.196E-03 -.806E-03 0.614E+02 -.279E+02 -.161E+03 -.684E+02 0.310E+02 0.159E+03 0.698E+01 -.334E+01 0.210E+01 -.384E-03 0.323E-03 -.119E-02 -.392E+01 -.153E+02 -.502E+02 0.504E+01 0.193E+02 0.449E+02 -.112E+01 -.395E+01 0.519E+01 -.366E-04 -.181E-03 -.473E-03 -.565E+01 0.615E+02 -.143E+03 0.503E+01 -.685E+02 0.140E+03 0.590E+00 0.698E+01 0.294E+01 -.492E-03 -.583E-03 -.144E-02 -.392E+01 -.153E+02 -.502E+02 0.504E+01 0.193E+02 0.449E+02 -.112E+01 -.395E+01 0.519E+01 -.366E-04 -.181E-03 -.473E-03 -.565E+01 0.615E+02 -.143E+03 0.503E+01 -.685E+02 0.140E+03 0.590E+00 0.698E+01 0.294E+01 -.492E-03 -.583E-03 -.144E-02 0.678E+02 -.444E+02 -.212E+03 -.746E+02 0.488E+02 0.215E+03 0.685E+01 -.433E+01 -.243E+01 0.116E-03 -.229E-04 -.452E-03 0.381E+02 0.101E+02 -.705E+01 -.448E+02 -.116E+02 0.305E+01 0.669E+01 0.154E+01 0.392E+01 -.637E-04 0.329E-04 -.811E-03 0.678E+02 -.444E+02 -.212E+03 -.746E+02 0.488E+02 0.215E+03 0.685E+01 -.433E+01 -.243E+01 0.116E-03 -.230E-04 -.452E-03 0.381E+02 0.101E+02 -.705E+01 -.448E+02 -.116E+02 0.305E+01 0.669E+01 0.154E+01 0.392E+01 -.637E-04 0.329E-04 -.811E-03 -.202E+02 0.533E+02 -.244E+03 0.222E+02 -.591E+02 0.249E+03 -.199E+01 0.582E+01 -.578E+01 0.264E-03 0.126E-04 -.336E-03 -.324E+02 0.217E+02 -.552E+01 0.387E+02 -.243E+02 0.154E+01 -.629E+01 0.264E+01 0.395E+01 -.123E-05 0.361E-04 -.925E-03 -.202E+02 0.533E+02 -.244E+03 0.222E+02 -.591E+02 0.249E+03 -.199E+01 0.582E+01 -.578E+01 0.263E-03 0.126E-04 -.336E-03 -.324E+02 0.217E+02 -.552E+01 0.387E+02 -.243E+02 0.154E+01 -.629E+01 0.264E+01 0.395E+01 -.125E-05 0.360E-04 -.925E-03 ----------------------------------------------------------------------------------------------- 0.764E+01 0.403E+02 0.143E+03 0.846E-12 -.924E-13 -.556E-12 -.763E+01 -.403E+02 -.143E+03 -.126E-01 0.119E-01 -.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23941 -0.10164 15.11535 -0.068247 -0.015155 0.031464 3.36583 4.84865 15.11535 -0.068247 -0.015155 0.031464 6.98728 9.11607 21.21538 -0.008818 0.043014 -0.003652 3.38205 4.16578 21.21538 -0.008818 0.043014 -0.003652 3.23925 8.18708 18.99211 0.006690 0.037060 0.022492 3.80718 1.52862 12.62829 -0.020441 -0.051399 -0.022345 6.84448 3.23678 18.99211 0.006690 0.037060 0.022492 0.20195 6.47892 12.62829 -0.020441 -0.051399 -0.022345 0.87876 2.45160 18.75183 0.010964 -0.031421 0.012612 6.30478 7.40550 12.31670 0.069920 0.058033 -0.004099 4.48399 7.40190 18.75183 0.010964 -0.031421 0.012612 2.69955 2.45521 12.31670 0.069920 0.058033 -0.004099 3.35121 8.76057 20.44856 -0.030813 0.023080 0.021913 3.88952 0.37009 11.77596 0.047632 -0.026351 -0.098165 6.95644 3.81028 20.44856 -0.030813 0.023080 0.021913 0.28428 5.32039 11.77596 0.047632 -0.026351 -0.098165 3.08279 9.31264 18.09786 0.001925 -0.039551 0.018057 3.57035 1.00206 14.09554 0.006578 0.043294 0.101366 6.68802 4.36234 18.09786 0.001925 -0.039551 0.018057 -0.03489 5.95235 14.09554 0.006578 0.043294 0.101366 2.08190 7.26135 18.98778 0.028191 0.002302 -0.017352 5.11151 2.29947 12.69783 -0.127480 -0.030419 -0.027102 5.68714 2.31106 18.98778 0.028191 0.002302 -0.017352 1.50628 7.24976 12.69783 -0.127480 -0.030419 -0.027102 1.13032 0.64314 16.51133 0.029994 -0.004510 0.015757 5.40480 8.81254 14.21859 -0.022261 0.011850 0.038870 4.73555 5.59343 16.51133 0.029994 -0.004510 0.015757 1.79956 3.86225 14.21859 -0.022261 0.011850 0.038870 1.86135 5.20770 16.64928 -0.000153 -0.010546 0.041429 4.85889 4.62549 13.84909 0.049426 0.017096 -0.003483 5.46659 0.25741 16.64928 -0.000153 -0.010546 0.041429 1.25365 9.57579 13.84909 0.049426 0.017096 -0.003483 0.52634 7.72293 15.88072 0.005757 0.021641 -0.033949 6.67973 1.91288 14.64248 0.010331 0.018502 0.001464 4.13157 2.77264 15.88072 0.005757 0.021641 -0.033949 3.07450 6.86318 14.64248 0.010331 0.018502 0.001464 1.27375 0.59815 20.62421 0.003988 0.081034 0.030082 1.31848 7.89323 21.97318 -0.054625 0.012489 -0.028786 4.87898 5.54845 20.62421 0.003988 0.081034 0.030082 4.92372 2.94293 21.97318 -0.054625 0.012489 -0.028786 1.78517 5.45650 20.79116 -0.006616 0.027663 -0.016700 1.91275 2.88441 22.07231 -0.029492 -0.017603 -0.102469 5.39040 0.50621 20.79116 -0.006616 0.027663 -0.016700 5.51799 7.83470 22.07231 -0.029492 -0.017603 -0.102469 3.47854 5.10176 23.13343 0.014342 -0.021702 0.026880 3.30053 3.31184 19.41969 0.008475 -0.007589 0.034223 7.08378 0.15147 23.13343 0.014342 -0.021702 0.026880 6.90577 8.26214 19.41969 0.008475 -0.007589 0.034223 0.91343 1.34821 17.14650 0.019762 -0.003971 0.016172 5.72341 8.28534 13.38027 -0.005658 0.002726 -0.018984 4.51867 6.29850 17.14650 0.019762 -0.003971 0.016172 2.11818 3.33504 13.38027 -0.005658 0.002726 -0.018984 1.84883 0.11766 16.91151 -0.010851 0.006491 0.021253 4.71192 9.47478 13.94852 0.020167 -0.032494 -0.009908 5.45406 5.06795 16.91151 -0.010851 0.006491 0.021253 1.10668 4.52449 13.94852 0.020167 -0.032494 -0.009908 1.13838 4.58778 16.44060 0.037069 0.021103 -0.037860 5.71317 5.14254 13.89803 0.014944 0.016207 -0.006921 4.74362 9.53808 16.44060 0.037069 0.021103 -0.037860 2.10793 0.19225 13.89803 0.014944 0.016207 -0.006921 1.44747 6.09686 16.51179 0.013173 -0.022260 0.010475 4.97007 3.85824 13.21353 -0.015838 -0.017531 -0.000721 5.05270 1.14657 16.51179 0.013173 -0.022260 0.010475 1.36484 8.80854 13.21353 -0.015838 -0.017531 -0.000721 1.41938 7.89024 15.49514 -0.013573 -0.005959 0.005386 6.08242 2.02086 13.79393 -0.002657 0.001443 -0.001936 5.02462 2.93994 15.49514 -0.013573 -0.005959 0.005386 2.47719 6.97116 13.79393 -0.002657 0.001443 -0.001936 0.16294 7.04915 15.17140 0.006309 -0.029620 0.009422 0.29945 2.40136 14.44547 0.014149 0.002471 -0.006705 3.76817 2.09886 15.17140 0.006309 -0.029620 0.009422 3.90468 7.35166 14.44547 0.014149 0.002471 -0.006705 1.10902 1.18993 19.82481 -0.005477 -0.008713 0.002342 1.25799 6.95111 21.66540 0.018408 -0.007656 0.024986 4.71426 6.14022 19.82481 -0.005477 -0.008713 0.002342 4.86322 2.00082 21.66540 0.018408 -0.007656 0.024986 2.10643 0.08733 20.43017 0.029548 -0.020271 -0.026177 2.14340 8.19857 21.49230 0.013486 -0.013452 0.037353 5.71166 5.03762 20.43017 0.029548 -0.020271 -0.026177 5.74863 3.24828 21.49230 0.013486 -0.013452 0.037353 0.97983 4.90577 20.54726 0.011474 0.016426 0.018633 1.05505 3.28696 21.80511 -0.015821 -0.146662 -0.059960 4.58507 -0.04453 20.54726 0.011474 0.016426 0.018633 4.66029 8.23725 21.80511 -0.015821 -0.146662 -0.059960 1.95015 6.06870 19.99252 0.020620 0.002830 -0.026198 1.82570 1.97557 21.67256 -0.018438 0.042997 0.030471 5.55538 1.11840 19.99252 0.020620 0.002830 -0.026198 5.43094 6.92586 21.67256 -0.018438 0.042997 0.030471 2.68676 5.57901 23.43328 -0.002189 0.033308 0.019596 2.46991 3.11092 18.92724 -0.047622 0.006485 -0.055434 6.29199 0.62871 23.43328 -0.002189 0.033308 0.019596 6.07515 8.06121 18.92724 -0.047622 0.006485 -0.055434 0.07654 -0.51348 23.81454 -0.011486 0.013290 0.014139 0.47815 7.92564 18.91995 0.005232 0.002000 0.002070 3.68177 4.43682 23.81454 -0.011486 0.013290 0.014139 4.08338 2.97535 18.91995 0.005232 0.002000 0.002070 ----------------------------------------------------------------------------------- total drift: -0.007445 -0.002853 -0.000971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6965185407 eV energy without entropy= -504.6964334468 energy(sigma->0) = -504.69647599 d Force = 0.4038300E-02[ 0.323E-02, 0.485E-02] d Energy = 0.4045597E-02-0.730E-05 d Force = 0.3372857E+01[ 0.339E+01, 0.336E+01] d Ewald = 0.3372839E+01 0.187E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004046 1 .order -0.004038 -0.004849 -0.003227 (g-gl).g = 0.189E-01 g.g = 0.267E-01 gl.gl = 0.437E-01 g(Force) = 0.267E-01 g(Stress)= 0.000E+00 ortho =-0.953E-03 gamma = 0.43180 trial = 0.18466 opt step = 0.55215 (harmonic = 0.55215) maximal distance =0.00984600 next E = -504.699723 (d E = -0.00725) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5095022E-02 (-0.4328517E+00) number of electron 319.9999985 magnetization augmentation part 24.2953722 magnetization free energy = -0.499379690435E+03 energy without entropy= -0.499379603574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7852447E-02 (-0.9075396E-02) number of electron 319.9999985 magnetization augmentation part 24.2969066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 1.0024 free energy = -0.499387542881E+03 energy without entropy= -0.499387487529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4948333E-03 (-0.1846845E-03) number of electron 319.9999985 magnetization augmentation part 24.2963162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 0.9692 1.9229 free energy = -0.499387048048E+03 energy without entropy= -0.499387004115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7076417E-04 (-0.1425578E-03) number of electron 319.9999985 magnetization augmentation part 24.2962605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 2.1578 0.9178 0.9178 free energy = -0.499386977284E+03 energy without entropy= -0.499386945271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8523497E-05 (-0.2890219E-04) number of electron 319.9999985 magnetization augmentation part 24.2961730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.3855 1.0205 1.0205 0.8437 free energy = -0.499386968760E+03 energy without entropy= -0.499386940373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3771020E-05 (-0.4203902E-05) number of electron 319.9999985 magnetization augmentation part 24.2961730 magnetization free energy = -0.499386972531E+03 energy without entropy= -0.499386946699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5871 2 -41.5871 3 -44.6647 4 -44.6647 5-100.0948 6 -95.9624 7-100.0948 8 -95.9624 9 -79.8529 10 -75.6251 11 -79.8529 12 -75.6251 13 -80.1593 14 -75.2052 15 -80.1593 16 -75.2052 17 -79.4464 18 -76.1149 19 -79.4464 20 -76.1149 21 -79.7770 22 -75.8919 23 -79.7770 24 -75.8919 25 -78.5389 26 -77.0156 27 -78.5389 28 -77.0156 29 -78.3690 30 -76.6210 31 -78.3690 32 -76.6210 33 -77.5115 34 -77.2461 35 -77.5115 36 -77.2461 37 -80.8150 38 -80.7719 39 -80.8150 40 -80.7719 41 -80.6950 42 -80.7833 43 -80.6950 44 -80.7833 45 -81.7199 46 -79.9637 47 -81.7199 48 -79.9637 49 -42.4802 50 -39.3492 51 -42.4802 52 -39.3492 53 -42.3306 54 -40.4034 55 -42.3306 56 -40.4034 57 -42.3237 58 -39.8508 59 -42.3237 60 -39.8508 61 -41.7640 62 -39.7186 63 -41.7640 64 -39.7186 65 -41.3356 66 -39.6625 67 -41.3356 68 -39.6625 69 -39.9480 70 -40.9783 71 -39.9480 72 -40.9783 73 -43.7862 74 -44.2693 75 -43.7862 76 -44.2693 77 -44.1453 78 -44.0881 79 -44.1453 80 -44.0881 81 -43.9249 82 -44.5509 83 -43.9249 84 -44.5509 85 -43.5077 86 -44.1093 87 -43.5077 88 -44.1093 89 -45.5992 90 -43.3448 91 -45.5992 92 -43.3448 93 -45.5234 94 -43.2738 95 -45.5234 96 -43.2738 E-fermi : -1.7198 XC(G=0): -4.2447 alpha+bet : -3.1374 Fermi energy: -1.7197853467 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5379 2.00000 2 -28.5200 2.00000 3 -26.4377 2.00000 4 -26.4280 2.00000 5 -25.7732 2.00000 6 -25.6750 2.00000 7 -25.5834 2.00000 8 -25.5093 2.00000 9 -25.4905 2.00000 10 -25.2847 2.00000 11 -25.1276 2.00000 12 -25.1102 2.00000 13 -24.6684 2.00000 14 -24.6657 2.00000 15 -24.3841 2.00000 16 -24.3727 2.00000 17 -24.3672 2.00000 18 -24.3638 2.00000 19 -24.3495 2.00000 20 -24.3426 2.00000 21 -24.1509 2.00000 22 -24.0409 2.00000 23 -23.3057 2.00000 24 -23.2835 2.00000 25 -23.1004 2.00000 26 -23.0995 2.00000 27 -22.1220 2.00000 28 -22.1219 2.00000 29 -21.7905 2.00000 30 -21.7838 2.00000 31 -21.5534 2.00000 32 -21.4688 2.00000 33 -21.2831 2.00000 34 -21.1782 2.00000 35 -20.2973 2.00000 36 -20.2293 2.00000 37 -20.2271 2.00000 38 -20.1951 2.00000 39 -20.0334 2.00000 40 -19.9738 2.00000 41 -14.8606 2.00000 42 -14.4539 2.00000 43 -14.2848 2.00000 44 -14.2645 2.00000 45 -13.8965 2.00000 46 -13.7808 2.00000 47 -13.4928 2.00000 48 -13.2334 2.00000 49 -13.0282 2.00000 50 -12.9801 2.00000 51 -12.9489 2.00000 52 -12.8664 2.00000 53 -12.7359 2.00000 54 -12.6269 2.00000 55 -12.1171 2.00000 56 -11.9002 2.00000 57 -11.7507 2.00000 58 -11.6342 2.00000 59 -11.5813 2.00000 60 -11.3796 2.00000 61 -11.3265 2.00000 62 -11.2225 2.00000 63 -10.9958 2.00000 64 -10.8250 2.00000 65 -10.8020 2.00000 66 -10.7955 2.00000 67 -10.6927 2.00000 68 -10.6531 2.00000 69 -10.6095 2.00000 70 -10.5077 2.00000 71 -10.4560 2.00000 72 -10.2335 2.00000 73 -10.1784 2.00000 74 -10.0678 2.00000 75 -10.0636 2.00000 76 -10.0036 2.00000 77 -9.9385 2.00000 78 -9.8088 2.00000 79 -9.7975 2.00000 80 -9.7391 2.00000 81 -9.6962 2.00000 82 -9.6628 2.00000 83 -9.5720 2.00000 84 -9.4331 2.00000 85 -9.1495 2.00000 86 -8.8988 2.00000 87 -8.7141 2.00000 88 -8.6832 2.00000 89 -8.5456 2.00000 90 -8.4886 2.00000 91 -8.4824 2.00000 92 -8.4220 2.00000 93 -8.4206 2.00000 94 -8.3628 2.00000 95 -8.2089 2.00000 96 -8.1550 2.00000 97 -8.1060 2.00000 98 -8.0360 2.00000 99 -7.9983 2.00000 100 -7.9849 2.00000 101 -7.9791 2.00000 102 -7.9409 2.00000 103 -7.8921 2.00000 104 -7.8568 2.00000 105 -7.8433 2.00000 106 -7.8098 2.00000 107 -7.7462 2.00000 108 -7.7449 2.00000 109 -7.7332 2.00000 110 -7.6551 2.00000 111 -7.5964 2.00000 112 -7.4842 2.00000 113 -7.4252 2.00000 114 -7.2729 2.00000 115 -7.0734 2.00000 116 -6.8925 2.00000 117 -6.8333 2.00000 118 -6.7658 2.00000 119 -6.7425 2.00000 120 -6.6982 2.00000 121 -6.6778 2.00000 122 -6.6693 2.00000 123 -6.4403 2.00000 124 -6.4341 2.00000 125 -6.3138 2.00000 126 -6.2841 2.00000 127 -6.2310 2.00000 128 -6.2090 2.00000 129 -6.1870 2.00000 130 -6.0476 2.00000 131 -6.0074 2.00000 132 -5.9715 2.00000 133 -5.3859 2.00000 134 -5.2942 2.00000 135 -5.2727 2.00000 136 -5.1606 2.00000 137 -4.9827 2.00000 138 -4.9316 2.00000 139 -4.7928 2.00000 140 -4.7068 2.00000 141 -4.4628 2.00000 142 -4.4396 2.00000 143 -4.3625 2.00000 144 -4.2319 2.00000 145 -4.2166 2.00000 146 -4.0943 2.00000 147 -3.8632 2.00000 148 -3.8429 2.00000 149 -3.7570 2.00000 150 -3.7296 2.00000 151 -3.6411 2.00000 152 -3.6046 2.00000 153 -3.5134 2.00000 154 -3.3935 2.00000 155 -2.4043 2.00000 156 -2.3486 2.00000 157 -2.1648 2.00000 158 -2.0659 2.00000 159 -1.8782 1.99999 160 -1.8492 1.99975 161 -1.5978 0.00056 162 -0.4018 0.00000 163 -0.0431 0.00000 164 0.3015 0.00000 165 0.9162 0.00000 166 1.1737 0.00000 167 1.4160 0.00000 168 1.8070 0.00000 169 1.9021 0.00000 170 1.9369 0.00000 171 1.9649 0.00000 172 2.1572 0.00000 173 2.4192 0.00000 174 2.5220 0.00000 175 2.6669 0.00000 176 2.7247 0.00000 177 2.8167 0.00000 178 2.9148 0.00000 179 2.9501 0.00000 180 2.9513 0.00000 181 2.9664 0.00000 182 3.0901 0.00000 183 3.1150 0.00000 184 3.2426 0.00000 185 3.2503 0.00000 186 3.4873 0.00000 187 3.5035 0.00000 188 3.7184 0.00000 189 3.7528 0.00000 190 3.7631 0.00000 191 3.8214 0.00000 192 3.9247 0.00000 193 4.0618 0.00000 194 4.1228 0.00000 195 4.1876 0.00000 196 4.2010 0.00000 197 4.3049 0.00000 198 4.4250 0.00000 199 4.4730 0.00000 200 4.5568 0.00000 201 4.6857 0.00000 202 4.8374 0.00000 203 4.8874 0.00000 204 4.9983 0.00000 205 5.1432 0.00000 206 5.2082 0.00000 207 5.2495 0.00000 208 5.2611 0.00000 209 5.3080 0.00000 210 5.3275 0.00000 211 5.4101 0.00000 212 5.4245 0.00000 213 5.5256 0.00000 214 5.5768 0.00000 215 5.6480 0.00000 216 5.6511 0.00000 217 5.7198 0.00000 218 5.7941 0.00000 219 5.7972 0.00000 220 5.8660 0.00000 221 5.9239 0.00000 222 5.9573 0.00000 223 5.9744 0.00000 224 6.0801 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5312 2.00000 2 -28.5222 2.00000 3 -26.4348 2.00000 4 -26.4300 2.00000 5 -25.7541 2.00000 6 -25.7070 2.00000 7 -25.5645 2.00000 8 -25.5282 2.00000 9 -25.4419 2.00000 10 -25.3380 2.00000 11 -25.1336 2.00000 12 -25.1243 2.00000 13 -24.7234 2.00000 14 -24.7125 2.00000 15 -24.4563 2.00000 16 -24.4426 2.00000 17 -24.3586 2.00000 18 -24.3474 2.00000 19 -24.2328 2.00000 20 -24.2009 2.00000 21 -24.1265 2.00000 22 -24.0473 2.00000 23 -23.3008 2.00000 24 -23.2895 2.00000 25 -23.1008 2.00000 26 -23.1003 2.00000 27 -22.1191 2.00000 28 -22.1189 2.00000 29 -21.8169 2.00000 30 -21.8159 2.00000 31 -21.5112 2.00000 32 -21.4674 2.00000 33 -21.2479 2.00000 34 -21.1991 2.00000 35 -20.2830 2.00000 36 -20.2424 2.00000 37 -20.2250 2.00000 38 -20.2138 2.00000 39 -20.0141 2.00000 40 -19.9840 2.00000 41 -14.8419 2.00000 42 -14.6639 2.00000 43 -14.2812 2.00000 44 -14.2701 2.00000 45 -13.9101 2.00000 46 -13.8315 2.00000 47 -13.3584 2.00000 48 -13.3546 2.00000 49 -13.1402 2.00000 50 -13.0653 2.00000 51 -12.8957 2.00000 52 -12.8774 2.00000 53 -12.7048 2.00000 54 -12.5673 2.00000 55 -12.0200 2.00000 56 -11.9543 2.00000 57 -11.6062 2.00000 58 -11.5252 2.00000 59 -11.4824 2.00000 60 -11.3267 2.00000 61 -11.2654 2.00000 62 -11.2152 2.00000 63 -10.9593 2.00000 64 -10.8506 2.00000 65 -10.7954 2.00000 66 -10.7375 2.00000 67 -10.7257 2.00000 68 -10.6772 2.00000 69 -10.6357 2.00000 70 -10.5572 2.00000 71 -10.3312 2.00000 72 -10.2208 2.00000 73 -10.1505 2.00000 74 -10.0761 2.00000 75 -10.0673 2.00000 76 -10.0150 2.00000 77 -9.9514 2.00000 78 -9.9284 2.00000 79 -9.7455 2.00000 80 -9.7319 2.00000 81 -9.7059 2.00000 82 -9.6434 2.00000 83 -9.5196 2.00000 84 -9.4157 2.00000 85 -9.0875 2.00000 86 -8.8886 2.00000 87 -8.8022 2.00000 88 -8.7439 2.00000 89 -8.5707 2.00000 90 -8.5351 2.00000 91 -8.4567 2.00000 92 -8.4417 2.00000 93 -8.3443 2.00000 94 -8.3109 2.00000 95 -8.2097 2.00000 96 -8.1455 2.00000 97 -8.0939 2.00000 98 -8.0914 2.00000 99 -8.0664 2.00000 100 -8.0423 2.00000 101 -8.0395 2.00000 102 -8.0011 2.00000 103 -7.9548 2.00000 104 -7.8881 2.00000 105 -7.8225 2.00000 106 -7.7840 2.00000 107 -7.7273 2.00000 108 -7.6816 2.00000 109 -7.6580 2.00000 110 -7.6187 2.00000 111 -7.6131 2.00000 112 -7.4714 2.00000 113 -7.4351 2.00000 114 -7.4193 2.00000 115 -7.0177 2.00000 116 -6.9790 2.00000 117 -6.8323 2.00000 118 -6.8034 2.00000 119 -6.7510 2.00000 120 -6.7376 2.00000 121 -6.6219 2.00000 122 -6.5770 2.00000 123 -6.4020 2.00000 124 -6.3646 2.00000 125 -6.3291 2.00000 126 -6.3096 2.00000 127 -6.2381 2.00000 128 -6.2091 2.00000 129 -6.1847 2.00000 130 -6.1394 2.00000 131 -6.1040 2.00000 132 -6.0552 2.00000 133 -5.3675 2.00000 134 -5.3282 2.00000 135 -5.2669 2.00000 136 -5.1807 2.00000 137 -4.9637 2.00000 138 -4.9322 2.00000 139 -4.7790 2.00000 140 -4.7410 2.00000 141 -4.4563 2.00000 142 -4.4538 2.00000 143 -4.3078 2.00000 144 -4.2566 2.00000 145 -4.2156 2.00000 146 -4.1683 2.00000 147 -3.8799 2.00000 148 -3.8702 2.00000 149 -3.7174 2.00000 150 -3.7137 2.00000 151 -3.6403 2.00000 152 -3.6319 2.00000 153 -3.4714 2.00000 154 -3.4128 2.00000 155 -2.3774 2.00000 156 -2.3513 2.00000 157 -2.1365 2.00000 158 -2.0876 2.00000 159 -1.8781 1.99999 160 -1.8641 1.99996 161 -1.2434 0.00000 162 -0.5149 0.00000 163 0.2788 0.00000 164 0.3044 0.00000 165 0.6761 0.00000 166 1.0653 0.00000 167 1.4707 0.00000 168 1.5454 0.00000 169 1.7393 0.00000 170 1.8267 0.00000 171 2.1366 0.00000 172 2.2740 0.00000 173 2.4349 0.00000 174 2.4429 0.00000 175 2.5654 0.00000 176 2.6848 0.00000 177 2.7260 0.00000 178 2.8997 0.00000 179 3.0062 0.00000 180 3.0602 0.00000 181 3.1123 0.00000 182 3.1185 0.00000 183 3.2803 0.00000 184 3.3214 0.00000 185 3.3450 0.00000 186 3.4327 0.00000 187 3.4944 0.00000 188 3.7098 0.00000 189 3.7294 0.00000 190 3.7802 0.00000 191 3.8801 0.00000 192 4.0336 0.00000 193 4.1160 0.00000 194 4.1708 0.00000 195 4.2003 0.00000 196 4.3723 0.00000 197 4.4629 0.00000 198 4.5233 0.00000 199 4.5588 0.00000 200 4.6203 0.00000 201 4.7629 0.00000 202 4.7888 0.00000 203 4.8667 0.00000 204 4.9316 0.00000 205 4.9441 0.00000 206 5.0309 0.00000 207 5.1146 0.00000 208 5.1636 0.00000 209 5.2715 0.00000 210 5.3974 0.00000 211 5.3985 0.00000 212 5.4632 0.00000 213 5.4969 0.00000 214 5.5354 0.00000 215 5.6246 0.00000 216 5.6315 0.00000 217 5.7100 0.00000 218 5.7704 0.00000 219 5.7954 0.00000 220 5.8174 0.00000 221 5.8785 0.00000 222 5.9170 0.00000 223 6.0164 0.00000 224 6.0285 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5290 2.00000 2 -28.5290 2.00000 3 -26.4328 2.00000 4 -26.4328 2.00000 5 -25.7185 2.00000 6 -25.7185 2.00000 7 -25.6053 2.00000 8 -25.6053 2.00000 9 -25.3001 2.00000 10 -25.3001 2.00000 11 -25.1576 2.00000 12 -25.1576 2.00000 13 -24.6664 2.00000 14 -24.6664 2.00000 15 -24.3744 2.00000 16 -24.3744 2.00000 17 -24.3626 2.00000 18 -24.3626 2.00000 19 -24.3537 2.00000 20 -24.3537 2.00000 21 -24.0910 2.00000 22 -24.0910 2.00000 23 -23.2950 2.00000 24 -23.2950 2.00000 25 -23.1002 2.00000 26 -23.1002 2.00000 27 -22.1220 2.00000 28 -22.1220 2.00000 29 -21.7884 2.00000 30 -21.7884 2.00000 31 -21.5088 2.00000 32 -21.5088 2.00000 33 -21.2350 2.00000 34 -21.2350 2.00000 35 -20.2586 2.00000 36 -20.2586 2.00000 37 -20.2104 2.00000 38 -20.2104 2.00000 39 -20.0055 2.00000 40 -20.0055 2.00000 41 -14.7115 2.00000 42 -14.7115 2.00000 43 -14.2763 2.00000 44 -14.2763 2.00000 45 -13.6650 2.00000 46 -13.6650 2.00000 47 -13.4782 2.00000 48 -13.4782 2.00000 49 -13.0063 2.00000 50 -13.0063 2.00000 51 -12.9097 2.00000 52 -12.9097 2.00000 53 -12.7410 2.00000 54 -12.7410 2.00000 55 -11.9431 2.00000 56 -11.9431 2.00000 57 -11.6367 2.00000 58 -11.6367 2.00000 59 -11.5093 2.00000 60 -11.5093 2.00000 61 -11.3134 2.00000 62 -11.3134 2.00000 63 -10.8801 2.00000 64 -10.8801 2.00000 65 -10.7701 2.00000 66 -10.7701 2.00000 67 -10.7288 2.00000 68 -10.7288 2.00000 69 -10.6499 2.00000 70 -10.6499 2.00000 71 -10.3005 2.00000 72 -10.3005 2.00000 73 -10.0964 2.00000 74 -10.0964 2.00000 75 -9.9839 2.00000 76 -9.9839 2.00000 77 -9.8753 2.00000 78 -9.8753 2.00000 79 -9.7980 2.00000 80 -9.7980 2.00000 81 -9.6682 2.00000 82 -9.6682 2.00000 83 -9.5304 2.00000 84 -9.5304 2.00000 85 -8.9530 2.00000 86 -8.9530 2.00000 87 -8.7169 2.00000 88 -8.7169 2.00000 89 -8.5385 2.00000 90 -8.5385 2.00000 91 -8.4590 2.00000 92 -8.4590 2.00000 93 -8.4061 2.00000 94 -8.4061 2.00000 95 -8.1702 2.00000 96 -8.1702 2.00000 97 -8.0750 2.00000 98 -8.0750 2.00000 99 -8.0454 2.00000 100 -8.0454 2.00000 101 -7.9599 2.00000 102 -7.9599 2.00000 103 -7.8785 2.00000 104 -7.8785 2.00000 105 -7.7887 2.00000 106 -7.7887 2.00000 107 -7.7419 2.00000 108 -7.7419 2.00000 109 -7.6217 2.00000 110 -7.6217 2.00000 111 -7.5025 2.00000 112 -7.5025 2.00000 113 -7.4132 2.00000 114 -7.4132 2.00000 115 -7.0411 2.00000 116 -7.0411 2.00000 117 -6.8229 2.00000 118 -6.8229 2.00000 119 -6.7775 2.00000 120 -6.7775 2.00000 121 -6.6178 2.00000 122 -6.6178 2.00000 123 -6.3920 2.00000 124 -6.3920 2.00000 125 -6.2970 2.00000 126 -6.2970 2.00000 127 -6.2142 2.00000 128 -6.2142 2.00000 129 -6.0938 2.00000 130 -6.0938 2.00000 131 -6.0258 2.00000 132 -6.0258 2.00000 133 -5.3212 2.00000 134 -5.3212 2.00000 135 -5.2032 2.00000 136 -5.2032 2.00000 137 -4.9701 2.00000 138 -4.9701 2.00000 139 -4.7455 2.00000 140 -4.7455 2.00000 141 -4.4376 2.00000 142 -4.4376 2.00000 143 -4.2766 2.00000 144 -4.2766 2.00000 145 -4.2014 2.00000 146 -4.2014 2.00000 147 -3.8684 2.00000 148 -3.8684 2.00000 149 -3.7124 2.00000 150 -3.7124 2.00000 151 -3.6549 2.00000 152 -3.6549 2.00000 153 -3.4441 2.00000 154 -3.4441 2.00000 155 -2.3686 2.00000 156 -2.3686 2.00000 157 -2.1147 2.00000 158 -2.1147 2.00000 159 -1.8693 1.99998 160 -1.8693 1.99998 161 -1.1793 0.00000 162 -1.1793 0.00000 163 0.3574 0.00000 164 0.3574 0.00000 165 1.1749 0.00000 166 1.1749 0.00000 167 1.4884 0.00000 168 1.4884 0.00000 169 1.8194 0.00000 170 1.8194 0.00000 171 2.0655 0.00000 172 2.0655 0.00000 173 2.4262 0.00000 174 2.4262 0.00000 175 2.6231 0.00000 176 2.6231 0.00000 177 2.8768 0.00000 178 2.8768 0.00000 179 3.0055 0.00000 180 3.0055 0.00000 181 3.0739 0.00000 182 3.0739 0.00000 183 3.2227 0.00000 184 3.2227 0.00000 185 3.3175 0.00000 186 3.3175 0.00000 187 3.5480 0.00000 188 3.5480 0.00000 189 3.7585 0.00000 190 3.7585 0.00000 191 3.9272 0.00000 192 3.9272 0.00000 193 4.2584 0.00000 194 4.2584 0.00000 195 4.3939 0.00000 196 4.3939 0.00000 197 4.4910 0.00000 198 4.4910 0.00000 199 4.5971 0.00000 200 4.5971 0.00000 201 4.7326 0.00000 202 4.7326 0.00000 203 4.9301 0.00000 204 4.9301 0.00000 205 4.9691 0.00000 206 4.9691 0.00000 207 5.1080 0.00000 208 5.1080 0.00000 209 5.1708 0.00000 210 5.1708 0.00000 211 5.4299 0.00000 212 5.4299 0.00000 213 5.5197 0.00000 214 5.5197 0.00000 215 5.5563 0.00000 216 5.5563 0.00000 217 5.6368 0.00000 218 5.6368 0.00000 219 5.7653 0.00000 220 5.7653 0.00000 221 5.8480 0.00000 222 5.8480 0.00000 223 5.9193 0.00000 224 5.9193 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5268 2.00000 2 -28.5266 2.00000 3 -26.4329 2.00000 4 -26.4318 2.00000 5 -25.7080 2.00000 6 -25.6992 2.00000 7 -25.6309 2.00000 8 -25.6227 2.00000 9 -25.3031 2.00000 10 -25.2707 2.00000 11 -25.2135 2.00000 12 -25.1367 2.00000 13 -24.7312 2.00000 14 -24.7210 2.00000 15 -24.4520 2.00000 16 -24.4445 2.00000 17 -24.3534 2.00000 18 -24.3526 2.00000 19 -24.2205 2.00000 20 -24.2179 2.00000 21 -24.0939 2.00000 22 -24.0681 2.00000 23 -23.3017 2.00000 24 -23.2882 2.00000 25 -23.1019 2.00000 26 -23.1000 2.00000 27 -22.1204 2.00000 28 -22.1177 2.00000 29 -21.8229 2.00000 30 -21.8151 2.00000 31 -21.4999 2.00000 32 -21.4637 2.00000 33 -21.2537 2.00000 34 -21.2031 2.00000 35 -20.2845 2.00000 36 -20.2454 2.00000 37 -20.2232 2.00000 38 -20.2113 2.00000 39 -20.0189 2.00000 40 -19.9788 2.00000 41 -14.7977 2.00000 42 -14.7456 2.00000 43 -14.2854 2.00000 44 -14.2679 2.00000 45 -13.7735 2.00000 46 -13.7642 2.00000 47 -13.4523 2.00000 48 -13.4402 2.00000 49 -13.1363 2.00000 50 -13.0960 2.00000 51 -12.9138 2.00000 52 -12.8943 2.00000 53 -12.6981 2.00000 54 -12.5855 2.00000 55 -11.8920 2.00000 56 -11.7983 2.00000 57 -11.6913 2.00000 58 -11.6539 2.00000 59 -11.4413 2.00000 60 -11.3526 2.00000 61 -11.3191 2.00000 62 -11.1349 2.00000 63 -10.9752 2.00000 64 -10.8549 2.00000 65 -10.7854 2.00000 66 -10.7707 2.00000 67 -10.7401 2.00000 68 -10.6927 2.00000 69 -10.6641 2.00000 70 -10.5279 2.00000 71 -10.2576 2.00000 72 -10.2316 2.00000 73 -10.1137 2.00000 74 -10.1092 2.00000 75 -10.0677 2.00000 76 -9.9799 2.00000 77 -9.9502 2.00000 78 -9.9335 2.00000 79 -9.7480 2.00000 80 -9.7146 2.00000 81 -9.7024 2.00000 82 -9.6414 2.00000 83 -9.5030 2.00000 84 -9.4913 2.00000 85 -9.0245 2.00000 86 -8.9824 2.00000 87 -8.8133 2.00000 88 -8.7539 2.00000 89 -8.6136 2.00000 90 -8.5498 2.00000 91 -8.4609 2.00000 92 -8.4574 2.00000 93 -8.3166 2.00000 94 -8.3106 2.00000 95 -8.1875 2.00000 96 -8.1719 2.00000 97 -8.1348 2.00000 98 -8.1271 2.00000 99 -8.0355 2.00000 100 -8.0285 2.00000 101 -7.9955 2.00000 102 -7.9735 2.00000 103 -7.9077 2.00000 104 -7.8616 2.00000 105 -7.8283 2.00000 106 -7.7938 2.00000 107 -7.7214 2.00000 108 -7.6674 2.00000 109 -7.6646 2.00000 110 -7.6135 2.00000 111 -7.5158 2.00000 112 -7.5000 2.00000 113 -7.4009 2.00000 114 -7.3778 2.00000 115 -7.1258 2.00000 116 -6.9801 2.00000 117 -6.9312 2.00000 118 -6.8175 2.00000 119 -6.7911 2.00000 120 -6.6601 2.00000 121 -6.6200 2.00000 122 -6.6061 2.00000 123 -6.4072 2.00000 124 -6.3960 2.00000 125 -6.3432 2.00000 126 -6.2384 2.00000 127 -6.2232 2.00000 128 -6.2162 2.00000 129 -6.1773 2.00000 130 -6.1416 2.00000 131 -6.0813 2.00000 132 -6.0807 2.00000 133 -5.3786 2.00000 134 -5.3122 2.00000 135 -5.2757 2.00000 136 -5.1459 2.00000 137 -4.9724 2.00000 138 -4.9032 2.00000 139 -4.7863 2.00000 140 -4.7779 2.00000 141 -4.4970 2.00000 142 -4.3778 2.00000 143 -4.3313 2.00000 144 -4.2741 2.00000 145 -4.1959 2.00000 146 -4.1696 2.00000 147 -3.8808 2.00000 148 -3.8653 2.00000 149 -3.7615 2.00000 150 -3.6756 2.00000 151 -3.6523 2.00000 152 -3.6499 2.00000 153 -3.4467 2.00000 154 -3.4148 2.00000 155 -2.3900 2.00000 156 -2.3464 2.00000 157 -2.1452 2.00000 158 -2.0755 2.00000 159 -1.8760 1.99999 160 -1.8611 1.99994 161 -0.9719 0.00000 162 -0.8279 0.00000 163 0.1593 0.00000 164 0.1800 0.00000 165 0.8484 0.00000 166 1.0476 0.00000 167 1.5598 0.00000 168 1.5936 0.00000 169 1.9566 0.00000 170 2.0062 0.00000 171 2.0394 0.00000 172 2.1990 0.00000 173 2.4624 0.00000 174 2.5171 0.00000 175 2.5934 0.00000 176 2.6606 0.00000 177 2.8215 0.00000 178 2.8532 0.00000 179 2.9512 0.00000 180 3.0816 0.00000 181 3.1380 0.00000 182 3.1394 0.00000 183 3.1625 0.00000 184 3.2217 0.00000 185 3.3063 0.00000 186 3.3721 0.00000 187 3.6174 0.00000 188 3.6374 0.00000 189 3.6629 0.00000 190 3.7090 0.00000 191 3.8292 0.00000 192 3.8484 0.00000 193 4.1307 0.00000 194 4.1353 0.00000 195 4.3086 0.00000 196 4.3401 0.00000 197 4.4355 0.00000 198 4.4506 0.00000 199 4.6231 0.00000 200 4.6688 0.00000 201 4.7859 0.00000 202 4.8323 0.00000 203 4.8464 0.00000 204 4.9444 0.00000 205 4.9796 0.00000 206 4.9980 0.00000 207 5.0617 0.00000 208 5.1595 0.00000 209 5.2223 0.00000 210 5.3648 0.00000 211 5.4008 0.00000 212 5.4477 0.00000 213 5.5150 0.00000 214 5.5650 0.00000 215 5.6321 0.00000 216 5.6336 0.00000 217 5.6946 0.00000 218 5.7089 0.00000 219 5.7540 0.00000 220 5.7828 0.00000 221 5.8600 0.00000 222 5.8637 0.00000 223 5.9550 0.00000 224 6.0240 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.684 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.684 30.965 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.914 -0.000 -0.001 10.349 -0.001 -0.002 0.002 0.012 -0.000 6.914 0.001 -0.001 10.349 0.002 -0.001 -0.005 -0.001 0.001 6.913 -0.002 0.002 10.346 -0.003 -0.010 10.349 -0.001 -0.002 14.569 -0.002 -0.003 0.007 0.026 -0.001 10.349 0.002 -0.002 14.570 0.003 -0.003 -0.010 -0.002 0.002 10.346 -0.003 0.003 14.564 -0.001 -0.002 -0.002 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 0.015 -0.046 0.017 -0.002 0.006 -0.003 0.010 0.021 -0.012 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.006 -0.009 -0.002 -0.001 -0.019 -0.046 0.001 0.011 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.004 0.017 -0.001 0.005 -0.009 0.120 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.024 -0.001 -0.019 -0.004 0.008 0.002 0.001 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289166 Edisp (eV): -5.31278 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78725.27476 79031.21906-85599.18277 -362.25193 384.51890 277.84000 Hartree 83468.70766 83777.96808-77832.91736 -175.04876 191.36091 173.84769 E(xc) -1470.56535 -1470.26313 -1473.92594 -0.88883 0.98927 0.68759 Local ************************159063.05315 499.64005 -538.51222 -433.74923 n-local -843.20424 -835.92679 -856.48937 -3.04848 0.94544 0.78712 augment 206.36654 209.38085 220.27859 2.42231 -2.46827 -1.04777 Kinetic 6057.12717 6087.01717 6270.15090 39.82174 -36.68721 -18.90221 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71320 -6.46428 -5.80057 0.07910 -0.13174 -0.01746 ------------------------------------------------------------------------------------- Total 3.30423 0.46576 -2.09473 0.72521 0.01506 -0.55427 in kB 2.85222 0.40205 -1.80817 0.62600 0.01300 -0.47845 external pressure = 0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.364E+01 0.299E+01 0.145E+03 -.308E+01 -.244E+01 -.147E+03 -.620E+00 -.582E+00 0.157E+01 0.168E-03 0.350E-03 -.243E-02 0.364E+01 0.299E+01 0.145E+03 -.308E+01 -.244E+01 -.147E+03 -.620E+00 -.582E+00 0.157E+01 0.168E-03 0.350E-03 -.243E-02 0.103E+00 0.746E+00 -.277E+03 -.308E+00 -.126E+01 0.276E+03 0.199E+00 0.565E+00 0.105E+01 -.885E-04 0.808E-04 -.263E-02 0.103E+00 0.746E+00 -.277E+03 -.308E+00 -.126E+01 0.276E+03 0.199E+00 0.565E+00 0.105E+01 -.885E-04 0.808E-04 -.263E-02 -.111E+02 -.709E+01 -.288E+03 0.959E+01 0.855E+01 0.283E+03 0.166E+01 -.157E+01 0.587E+01 -.219E-02 0.642E-03 -.119E-01 0.351E+01 0.343E+00 0.992E+03 -.498E+01 -.343E+01 -.999E+03 0.145E+01 0.295E+01 0.605E+01 0.132E-02 0.443E-02 0.175E-02 -.111E+02 -.709E+01 -.288E+03 0.959E+01 0.855E+01 0.283E+03 0.166E+01 -.157E+01 0.587E+01 -.219E-02 0.642E-03 -.119E-01 0.351E+01 0.343E+00 0.992E+03 -.498E+01 -.343E+01 -.999E+03 0.145E+01 0.295E+01 0.605E+01 0.132E-02 0.443E-02 0.175E-02 -.187E+03 0.107E+03 -.172E+03 0.222E+03 -.128E+03 0.161E+03 -.351E+02 0.216E+02 0.107E+02 0.482E-02 -.265E-02 -.759E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.341E+02 -.253E+02 0.183E+02 -.284E-02 -.270E-02 0.123E-02 -.187E+03 0.107E+03 -.172E+03 0.222E+03 -.128E+03 0.161E+03 -.351E+02 0.216E+02 0.107E+02 0.482E-02 -.265E-02 -.759E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.341E+02 -.253E+02 0.183E+02 -.284E-02 -.270E-02 0.123E-02 -.243E+02 -.896E+02 -.852E+03 0.275E+02 0.100E+03 0.882E+03 -.325E+01 -.108E+02 -.305E+02 0.443E-02 -.159E-02 -.437E-03 -.153E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.295E+01 0.422E+02 0.328E+02 0.125E-02 -.778E-02 0.145E-02 -.243E+02 -.896E+02 -.852E+03 0.275E+02 0.100E+03 0.882E+03 -.325E+01 -.108E+02 -.305E+02 0.443E-02 -.159E-02 -.437E-03 -.153E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.295E+01 0.422E+02 0.328E+02 0.125E-02 -.778E-02 0.145E-02 0.126E+02 -.199E+03 0.414E+02 -.161E+02 0.240E+03 -.729E+02 0.350E+01 -.403E+02 0.314E+02 0.243E-02 0.132E-02 0.112E-03 0.613E+02 0.991E+02 0.479E+03 -.664E+02 -.113E+03 -.449E+03 0.511E+01 0.136E+02 -.293E+02 -.344E-02 -.136E-02 0.103E-02 0.126E+02 -.199E+03 0.414E+02 -.161E+02 0.240E+03 -.729E+02 0.350E+01 -.403E+02 0.314E+02 0.243E-02 0.132E-02 0.112E-03 0.613E+02 0.991E+02 0.479E+03 -.664E+02 -.113E+03 -.449E+03 0.511E+01 0.136E+02 -.293E+02 -.344E-02 -.136E-02 0.103E-02 0.173E+03 0.147E+03 -.252E+03 -.208E+03 -.174E+03 0.246E+03 0.341E+02 0.272E+02 0.637E+01 0.518E-02 0.925E-03 -.619E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.124E+03 -.105E+04 -.340E+02 -.197E+02 0.747E+01 -.373E-02 -.111E-02 0.157E-02 0.173E+03 0.147E+03 -.252E+03 -.208E+03 -.174E+03 0.246E+03 0.341E+02 0.272E+02 0.637E+01 0.518E-02 0.924E-03 -.619E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.124E+03 -.105E+04 -.340E+02 -.197E+02 0.747E+01 -.373E-02 -.111E-02 0.157E-02 -.852E+01 -.157E+02 0.202E+03 -.526E+01 0.113E+02 -.238E+03 0.139E+02 0.436E+01 0.359E+02 -.822E-02 -.879E-03 -.452E-02 0.149E+02 0.317E+02 0.591E+03 -.599E+01 -.432E+02 -.565E+03 -.893E+01 0.114E+02 -.263E+02 -.211E-02 -.371E-02 -.639E-02 -.852E+01 -.157E+02 0.202E+03 -.526E+01 0.113E+02 -.238E+03 0.139E+02 0.436E+01 0.359E+02 -.822E-02 -.879E-03 -.452E-02 0.149E+02 0.317E+02 0.591E+03 -.599E+01 -.432E+02 -.565E+03 -.893E+01 0.114E+02 -.263E+02 -.211E-02 -.371E-02 -.639E-02 -.398E+02 0.395E+02 0.906E+02 0.774E+02 -.460E+02 -.741E+02 -.375E+02 0.656E+01 -.165E+02 -.102E-01 0.739E-02 -.155E-01 0.470E+02 -.555E+02 0.742E+03 -.706E+02 0.630E+02 -.731E+03 0.237E+02 -.740E+01 -.107E+02 0.122E-02 -.464E-02 0.198E-03 -.398E+02 0.395E+02 0.906E+02 0.774E+02 -.460E+02 -.741E+02 -.375E+02 0.656E+01 -.165E+02 -.102E-01 0.739E-02 -.155E-01 0.470E+02 -.555E+02 0.742E+03 -.706E+02 0.630E+02 -.731E+03 0.237E+02 -.740E+01 -.107E+02 0.122E-02 -.464E-02 0.198E-03 0.570E+02 -.327E+02 0.168E+03 -.776E+02 0.418E+02 -.137E+03 0.206E+02 -.916E+01 -.312E+02 0.378E-02 -.342E-02 -.647E-02 -.585E+02 -.951E+01 0.519E+03 0.446E+02 -.378E+01 -.493E+03 0.139E+02 0.133E+02 -.262E+02 0.487E-02 0.156E-02 -.122E-01 0.570E+02 -.327E+02 0.168E+03 -.776E+02 0.418E+02 -.137E+03 0.206E+02 -.916E+01 -.312E+02 0.378E-02 -.342E-02 -.647E-02 -.585E+02 -.951E+01 0.519E+03 0.446E+02 -.378E+01 -.493E+03 0.139E+02 0.133E+02 -.262E+02 0.487E-02 0.156E-02 -.122E-01 0.424E+01 -.798E+01 -.747E+03 -.221E+02 0.926E+01 0.775E+03 0.180E+02 -.127E+01 -.278E+02 0.798E-03 -.218E-03 -.405E-02 0.275E+02 0.625E+01 -.108E+04 -.462E+02 0.112E+02 0.111E+04 0.186E+02 -.175E+02 -.282E+02 0.127E-02 -.181E-02 -.548E-02 0.424E+01 -.798E+01 -.747E+03 -.221E+02 0.926E+01 0.775E+03 0.180E+02 -.127E+01 -.278E+02 0.798E-03 -.218E-03 -.405E-02 0.275E+02 0.625E+01 -.108E+04 -.462E+02 0.112E+02 0.111E+04 0.186E+02 -.175E+02 -.282E+02 0.127E-02 -.181E-02 -.548E-02 0.215E+01 -.546E+00 -.790E+03 0.133E+02 0.246E+01 0.817E+03 -.155E+02 -.187E+01 -.272E+02 0.644E-03 0.403E-02 -.786E-02 -.315E+02 0.201E+02 -.108E+04 0.591E+02 -.832E+01 0.111E+04 -.275E+02 -.118E+02 -.266E+02 -.127E-01 0.114E-01 -.147E-01 0.215E+01 -.546E+00 -.790E+03 0.133E+02 0.246E+01 0.817E+03 -.155E+02 -.187E+01 -.272E+02 0.644E-03 0.403E-02 -.786E-02 -.315E+02 0.201E+02 -.108E+04 0.591E+02 -.832E+01 0.111E+04 -.275E+02 -.118E+02 -.266E+02 -.127E-01 0.114E-01 -.147E-01 -.321E+02 -.416E+02 -.110E+04 0.572E+02 0.523E+02 0.107E+04 -.251E+02 -.107E+02 0.329E+02 0.142E-02 0.263E-02 -.154E-02 0.583E+01 -.101E+02 -.400E+03 -.411E+01 0.248E+02 0.425E+03 -.162E+01 -.148E+02 -.244E+02 0.547E-03 0.651E-02 -.980E-02 -.321E+02 -.416E+02 -.110E+04 0.572E+02 0.523E+02 0.107E+04 -.251E+02 -.107E+02 0.329E+02 0.142E-02 0.263E-02 -.154E-02 0.583E+01 -.101E+02 -.400E+03 -.411E+01 0.248E+02 0.425E+03 -.162E+01 -.148E+02 -.244E+02 0.547E-03 0.651E-02 -.980E-02 0.116E+02 -.509E+02 -.262E+02 -.135E+02 0.571E+02 0.315E+02 0.196E+01 -.618E+01 -.529E+01 -.173E-03 -.393E-03 -.202E-02 0.144E+01 0.127E+02 0.174E+03 0.274E+00 -.157E+02 -.179E+03 -.174E+01 0.293E+01 0.464E+01 -.160E-03 -.834E-04 -.787E-04 0.116E+02 -.509E+02 -.262E+02 -.135E+02 0.571E+02 0.315E+02 0.196E+01 -.618E+01 -.529E+01 -.173E-03 -.393E-03 -.202E-02 0.144E+01 0.127E+02 0.174E+03 0.274E+00 -.157E+02 -.179E+03 -.174E+01 0.293E+01 0.464E+01 -.160E-03 -.834E-04 -.787E-04 -.500E+02 0.322E+02 -.335E+01 0.562E+02 -.367E+02 0.660E+01 -.614E+01 0.454E+01 -.322E+01 -.132E-03 -.237E-04 -.159E-02 0.408E+02 -.231E+02 0.132E+03 -.462E+02 0.282E+02 -.134E+03 0.538E+01 -.507E+01 0.201E+01 0.492E-04 -.299E-03 -.419E-03 -.500E+02 0.322E+02 -.335E+01 0.562E+02 -.367E+02 0.660E+01 -.614E+01 0.454E+01 -.322E+01 -.132E-03 -.237E-04 -.159E-02 0.408E+02 -.231E+02 0.132E+03 -.462E+02 0.282E+02 -.134E+03 0.538E+01 -.507E+01 0.201E+01 0.492E-04 -.299E-03 -.419E-03 0.551E+02 0.541E+02 0.450E+02 -.614E+02 -.596E+02 -.468E+02 0.618E+01 0.548E+01 0.176E+01 0.711E-05 0.701E-03 -.173E-02 -.361E+02 -.244E+02 0.113E+03 0.423E+02 0.283E+02 -.113E+03 -.620E+01 -.387E+01 -.401E+00 -.242E-03 -.184E-03 -.334E-03 0.551E+02 0.541E+02 0.450E+02 -.614E+02 -.596E+02 -.468E+02 0.618E+01 0.548E+01 0.176E+01 0.712E-05 0.701E-03 -.173E-02 -.361E+02 -.244E+02 0.113E+03 0.423E+02 0.283E+02 -.113E+03 -.620E+01 -.387E+01 -.401E+00 -.242E-03 -.184E-03 -.334E-03 0.274E+02 -.556E+02 0.260E+02 -.305E+02 0.626E+02 -.270E+02 0.311E+01 -.710E+01 0.101E+01 -.262E-04 -.446E-03 -.175E-02 -.963E+01 0.225E+02 0.191E+03 0.103E+02 -.281E+02 -.196E+03 -.704E+00 0.552E+01 0.471E+01 0.573E-05 -.583E-04 0.117E-03 0.274E+02 -.556E+02 0.260E+02 -.305E+02 0.626E+02 -.270E+02 0.311E+01 -.710E+01 0.101E+01 -.261E-04 -.446E-03 -.175E-02 -.963E+01 0.225E+02 0.191E+03 0.103E+02 -.281E+02 -.196E+03 -.704E+00 0.552E+01 0.471E+01 0.573E-05 -.583E-04 0.117E-03 -.673E+02 -.202E+02 0.741E+02 0.746E+02 0.216E+02 -.772E+02 -.723E+01 -.141E+01 0.312E+01 0.247E-03 -.206E-03 -.122E-02 0.250E+00 -.254E+01 0.162E+03 -.358E+01 0.309E+01 -.166E+03 0.332E+01 -.525E+00 0.470E+01 0.440E-03 0.689E-04 -.333E-03 -.673E+02 -.202E+02 0.741E+02 0.746E+02 0.216E+02 -.772E+02 -.723E+01 -.141E+01 0.312E+01 0.247E-03 -.206E-03 -.122E-02 0.250E+00 -.254E+01 0.162E+03 -.358E+01 0.309E+01 -.166E+03 0.332E+01 -.525E+00 0.470E+01 0.440E-03 0.690E-04 -.333E-03 0.302E+02 0.251E+02 0.824E+02 -.324E+02 -.288E+02 -.861E+02 0.218E+01 0.371E+01 0.381E+01 0.151E-03 -.141E-03 -.927E-03 -.603E+02 -.344E+02 0.113E+03 0.672E+02 0.384E+02 -.114E+03 -.687E+01 -.400E+01 0.153E+01 -.373E-03 -.286E-03 -.897E-03 0.302E+02 0.251E+02 0.824E+02 -.324E+02 -.288E+02 -.861E+02 0.218E+01 0.371E+01 0.381E+01 0.151E-03 -.141E-03 -.927E-03 -.603E+02 -.344E+02 0.113E+03 0.672E+02 0.384E+02 -.114E+03 -.687E+01 -.400E+01 0.153E+01 -.373E-03 -.286E-03 -.897E-03 0.358E+01 -.204E+02 -.396E+02 -.483E+01 0.247E+02 0.339E+02 0.124E+01 -.422E+01 0.568E+01 -.169E-03 0.343E-03 -.193E-02 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.714E+02 0.148E+03 0.518E+00 0.733E+01 0.230E+01 0.220E-03 -.672E-04 -.113E-02 0.358E+01 -.204E+02 -.396E+02 -.483E+01 0.247E+02 0.339E+02 0.124E+01 -.422E+01 0.568E+01 -.169E-03 0.343E-03 -.193E-02 0.169E+02 0.640E+02 -.150E+03 -.174E+02 -.714E+02 0.148E+03 0.518E+00 0.733E+01 0.230E+01 0.220E-03 -.672E-04 -.113E-02 -.500E+02 0.126E+02 -.103E+03 0.563E+02 -.165E+02 0.102E+03 -.626E+01 0.385E+01 0.136E+01 0.114E-03 -.906E-04 -.144E-02 -.487E+02 -.182E+02 -.145E+03 0.548E+02 0.205E+02 0.141E+03 -.608E+01 -.232E+01 0.340E+01 -.144E-04 -.178E-03 -.128E-02 -.500E+02 0.126E+02 -.103E+03 0.563E+02 -.165E+02 0.102E+03 -.626E+01 0.385E+01 0.136E+01 0.114E-03 -.905E-04 -.144E-02 -.487E+02 -.182E+02 -.145E+03 0.548E+02 0.205E+02 0.141E+03 -.608E+01 -.232E+01 0.340E+01 -.144E-04 -.178E-03 -.128E-02 0.443E+02 0.152E+02 -.104E+03 -.501E+02 -.191E+02 0.102E+03 0.575E+01 0.390E+01 0.168E+01 -.547E-04 -.126E-03 -.145E-02 0.607E+02 -.274E+02 -.159E+03 -.679E+02 0.307E+02 0.157E+03 0.699E+01 -.332E+01 0.227E+01 0.699E-03 -.124E-03 -.117E-02 0.443E+02 0.152E+02 -.104E+03 -.501E+02 -.191E+02 0.102E+03 0.575E+01 0.390E+01 0.168E+01 -.547E-04 -.126E-03 -.145E-02 0.607E+02 -.274E+02 -.159E+03 -.679E+02 0.307E+02 0.157E+03 0.699E+01 -.332E+01 0.227E+01 0.699E-03 -.124E-03 -.117E-02 -.401E+01 -.153E+02 -.501E+02 0.514E+01 0.192E+02 0.449E+02 -.113E+01 -.395E+01 0.520E+01 0.827E-04 0.360E-03 -.162E-02 -.620E+01 0.621E+02 -.144E+03 0.563E+01 -.692E+02 0.141E+03 0.541E+00 0.705E+01 0.288E+01 -.544E-03 0.402E-03 -.148E-02 -.401E+01 -.153E+02 -.501E+02 0.514E+01 0.192E+02 0.449E+02 -.113E+01 -.395E+01 0.520E+01 0.827E-04 0.360E-03 -.162E-02 -.620E+01 0.621E+02 -.144E+03 0.563E+01 -.692E+02 0.141E+03 0.541E+00 0.705E+01 0.288E+01 -.544E-03 0.402E-03 -.148E-02 0.678E+02 -.445E+02 -.212E+03 -.746E+02 0.489E+02 0.215E+03 0.685E+01 -.434E+01 -.240E+01 -.651E-04 0.145E-03 -.254E-03 0.382E+02 0.104E+02 -.701E+01 -.449E+02 -.120E+02 0.298E+01 0.670E+01 0.158E+01 0.392E+01 -.290E-03 0.987E-04 -.181E-02 0.678E+02 -.445E+02 -.212E+03 -.746E+02 0.489E+02 0.215E+03 0.685E+01 -.434E+01 -.240E+01 -.650E-04 0.145E-03 -.254E-03 0.382E+02 0.104E+02 -.701E+01 -.449E+02 -.120E+02 0.298E+01 0.670E+01 0.158E+01 0.392E+01 -.290E-03 0.987E-04 -.181E-02 -.198E+02 0.534E+02 -.244E+03 0.217E+02 -.592E+02 0.250E+03 -.194E+01 0.584E+01 -.578E+01 0.315E-03 -.103E-03 0.102E-03 -.323E+02 0.217E+02 -.548E+01 0.385E+02 -.243E+02 0.155E+01 -.625E+01 0.264E+01 0.393E+01 0.424E-03 -.970E-06 -.193E-02 -.198E+02 0.534E+02 -.244E+03 0.217E+02 -.592E+02 0.250E+03 -.194E+01 0.584E+01 -.578E+01 0.315E-03 -.103E-03 0.102E-03 -.323E+02 0.217E+02 -.548E+01 0.385E+02 -.243E+02 0.155E+01 -.625E+01 0.264E+01 0.393E+01 0.424E-03 -.100E-05 -.193E-02 ----------------------------------------------------------------------------------------------- 0.660E+01 0.419E+02 0.144E+03 -.327E-12 -.345E-12 0.424E-11 -.659E+01 -.419E+02 -.144E+03 -.216E-01 0.174E-01 -.278E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24232 -0.10190 15.11482 -0.058796 -0.015479 0.035737 3.36291 4.84840 15.11482 -0.058796 -0.015479 0.035737 6.98768 9.11709 21.21693 -0.008308 0.040185 -0.005053 3.38245 4.16679 21.21693 -0.008308 0.040185 -0.005053 3.24054 8.18838 18.99440 0.143590 -0.108467 0.119455 3.80641 1.52696 12.62880 -0.018011 -0.138160 -0.076778 6.84577 3.23808 18.99440 0.143590 -0.108467 0.119455 0.20117 6.47726 12.62880 -0.018011 -0.138160 -0.076778 0.88145 2.45114 18.75334 -0.066467 0.027043 0.018746 6.30356 7.40295 12.31590 0.054571 0.056156 -0.005121 4.48668 7.40144 18.75334 -0.066467 0.027043 0.018746 2.69833 2.45265 12.31590 0.054571 0.056156 -0.005121 3.35394 8.75941 20.45309 -0.041739 0.023812 -0.010047 3.89042 0.36631 11.77595 0.032276 0.064568 -0.015422 6.95918 3.80912 20.45309 -0.041739 0.023812 -0.010047 0.28519 5.31661 11.77595 0.032276 0.064568 -0.015422 3.08431 9.31392 18.10418 -0.017187 0.064086 -0.069713 3.56850 1.00161 14.09732 0.009631 0.051061 0.079396 6.68954 4.36362 18.10418 -0.017187 0.064086 -0.069713 -0.03674 5.95191 14.09732 0.009631 0.051061 0.079396 2.08475 7.26219 18.98975 -0.011699 -0.006744 -0.026840 5.10886 2.29866 12.69809 -0.109187 -0.027677 -0.031820 5.68999 2.31189 18.98975 -0.011699 -0.006744 -0.026840 1.50363 7.24895 12.69809 -0.109187 -0.027677 -0.031820 1.12627 0.64098 16.51408 0.063587 -0.055724 -0.002150 5.40441 8.81044 14.21716 0.039414 -0.050713 0.031448 4.73151 5.59127 16.51408 0.063587 -0.055724 -0.002150 1.79918 3.86015 14.21716 0.039414 -0.050713 0.031448 1.85670 5.21077 16.64590 0.096212 0.094511 0.066938 4.85946 4.62287 13.85117 0.022670 0.038611 0.023743 5.46193 0.26048 16.64590 0.096212 0.094511 0.066938 1.25423 9.57317 13.85117 0.022670 0.038611 0.023743 0.52702 7.72144 15.88153 -0.056319 -0.028402 -0.061058 6.68176 1.91301 14.63868 0.013350 -0.022710 0.068872 4.13226 2.77114 15.88153 -0.056319 -0.028402 -0.061058 3.07652 6.86331 14.63868 0.013350 -0.022710 0.068872 1.27498 0.59801 20.62700 0.069849 -0.000758 0.047696 1.31848 7.89289 21.97397 -0.093909 0.023934 0.005531 4.88022 5.54831 20.62700 0.069849 -0.000758 0.047696 4.92371 2.94259 21.97397 -0.093909 0.023934 0.005531 1.78562 5.45842 20.79149 0.015716 0.039407 -0.013381 1.90786 2.88937 22.06780 0.080919 -0.043036 -0.057839 5.39086 0.50812 20.79149 0.015716 0.039407 -0.013381 5.51309 7.83966 22.06780 0.080919 -0.043036 -0.057839 3.47942 5.10354 23.13448 0.009043 -0.019664 0.024915 3.30162 3.31546 19.41935 0.098833 -0.021948 0.018639 7.08465 0.15325 23.13448 0.009043 -0.019664 0.024915 6.90685 8.26575 19.41935 0.098833 -0.021948 0.018639 0.91131 1.34823 17.14606 0.009823 0.030989 0.049095 5.72477 8.28152 13.37834 -0.017166 0.019851 0.003344 4.51655 6.29853 17.14606 0.009823 0.030989 0.049095 2.11953 3.33122 13.37834 -0.017166 0.019851 0.003344 1.84654 0.11722 16.91480 -0.035454 0.022696 0.005175 4.71270 9.47057 13.94630 -0.025144 0.007102 -0.031491 5.45177 5.06751 16.91480 -0.035454 0.022696 0.005175 1.10746 4.52027 13.94630 -0.025144 0.007102 -0.031491 1.13405 4.59433 16.43920 -0.063177 -0.067011 -0.067477 5.71284 5.14058 13.89957 0.029780 0.026114 -0.004177 4.73929 9.54463 16.43920 -0.063177 -0.067011 -0.067477 2.10760 0.19028 13.89957 0.029780 0.026114 -0.004177 1.44484 6.10186 16.50946 0.019727 -0.040702 0.013217 4.97011 3.85720 13.21534 -0.013887 -0.044137 -0.024483 5.05007 1.15157 16.50946 0.019727 -0.040702 0.013217 1.36487 8.80749 13.21534 -0.013887 -0.044137 -0.024483 1.41719 7.89126 15.49327 0.027461 0.008493 -0.009765 6.08451 2.01987 13.79373 -0.024200 0.013672 -0.047452 5.02242 2.94097 15.49327 0.027461 0.008493 -0.009765 2.47928 6.97016 13.79373 -0.024200 0.013672 -0.047452 0.16238 7.04618 15.16972 0.024309 0.003330 0.044706 0.30206 2.39886 14.44199 0.042453 0.025697 -0.019268 3.76762 2.09589 15.16972 0.024309 0.003330 0.044706 3.90729 7.34915 14.44199 0.042453 0.025697 -0.019268 1.11043 1.18596 19.82678 -0.012252 0.029645 -0.031490 1.25928 6.95137 21.66606 0.014988 -0.031072 0.015184 4.71567 6.13625 19.82678 -0.012252 0.029645 -0.031490 4.86452 2.00108 21.66606 0.014988 -0.031072 0.015184 2.10801 0.08433 20.43272 -0.024394 0.017940 -0.005819 2.14360 8.19881 21.49666 0.048426 -0.002500 0.018283 5.71325 5.03462 20.43272 -0.024394 0.017940 -0.005819 5.74883 3.24852 21.49666 0.048426 -0.002500 0.018283 0.98084 4.90892 20.54638 -0.005185 0.007270 0.019133 1.05583 3.28716 21.78284 -0.121928 -0.106808 -0.086267 4.58607 -0.04138 20.54638 -0.005185 0.007270 0.019133 4.66107 8.23745 21.78284 -0.121928 -0.106808 -0.086267 1.95236 6.07023 19.99310 0.020414 0.004845 -0.025748 1.82809 1.97663 21.67799 -0.022962 0.024829 0.018008 5.55760 1.11994 19.99310 0.020414 0.004845 -0.025748 5.43333 6.92692 21.67799 -0.022962 0.024829 0.018008 2.68740 5.58259 23.43124 0.001693 0.030315 0.018755 2.47209 3.11035 18.92856 -0.089528 0.000350 -0.072821 6.29264 0.63229 23.43124 0.001693 0.030315 0.018755 6.07732 8.06064 18.92856 -0.089528 0.000350 -0.072821 0.07257 -0.51266 23.81597 -0.011247 0.011812 0.018042 0.48006 7.92775 18.91924 -0.040590 0.023389 0.037421 3.67780 4.43764 23.81597 -0.011247 0.011812 0.018042 4.08529 2.97746 18.91924 -0.040590 0.023389 0.037421 ----------------------------------------------------------------------------------- total drift: -0.005399 0.003145 -0.005748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6997478868 eV energy without entropy= -504.6997220542 energy(sigma->0) = -504.69973497 d Force = 0.3229154E-02[ 0.352E-04, 0.642E-02] d Energy = 0.3229346E-02-0.192E-06 d Force = 0.6799133E+01[ 0.686E+01, 0.674E+01] d Ewald = 0.6799005E+01 0.128E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2325923E-02 (-0.1372242E+00) number of electron 319.9999988 magnetization augmentation part 24.2949016 magnetization free energy = -0.499389294683E+03 energy without entropy= -0.499389274569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2527152E-02 (-0.2984607E-02) number of electron 319.9999988 magnetization augmentation part 24.2956767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.499391821835E+03 energy without entropy= -0.499391806239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1644824E-03 (-0.6791317E-04) number of electron 319.9999988 magnetization augmentation part 24.2957209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 0.9534 1.6904 free energy = -0.499391657353E+03 energy without entropy= -0.499391643922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2280725E-04 (-0.4029231E-04) number of electron 319.9999988 magnetization augmentation part 24.2960416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.1453 0.9451 0.9451 free energy = -0.499391634546E+03 energy without entropy= -0.499391623972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3276858E-05 (-0.6752963E-05) number of electron 319.9999988 magnetization augmentation part 24.2960416 magnetization free energy = -0.499391637823E+03 energy without entropy= -0.499391628279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5927 2 -41.5927 3 -44.6589 4 -44.6589 5-100.0952 6 -95.9702 7-100.0952 8 -95.9702 9 -79.8610 10 -75.6281 11 -79.8610 12 -75.6281 13 -80.1657 14 -75.2249 15 -80.1657 16 -75.2249 17 -79.4378 18 -76.1170 19 -79.4378 20 -76.1170 21 -79.7737 22 -75.8958 23 -79.7737 24 -75.8958 25 -78.5405 26 -77.0213 27 -78.5405 28 -77.0213 29 -78.3675 30 -76.6245 31 -78.3675 32 -76.6245 33 -77.5067 34 -77.2521 35 -77.5067 36 -77.2521 37 -80.8107 38 -80.7662 39 -80.8107 40 -80.7662 41 -80.6933 42 -80.7726 43 -80.6933 44 -80.7726 45 -81.7139 46 -79.9582 47 -81.7139 48 -79.9582 49 -42.4772 50 -39.3466 51 -42.4772 52 -39.3466 53 -42.3387 54 -40.4150 55 -42.3387 56 -40.4150 57 -42.3162 58 -39.8570 59 -42.3162 60 -39.8570 61 -41.7626 62 -39.7216 63 -41.7626 64 -39.7216 65 -41.3351 66 -39.6759 67 -41.3351 68 -39.6759 69 -39.9381 70 -40.9812 71 -39.9381 72 -40.9812 73 -43.7879 74 -44.2631 75 -43.7879 76 -44.2631 77 -44.1388 78 -44.0847 79 -44.1388 80 -44.0847 81 -43.9295 82 -44.5282 83 -43.9295 84 -44.5282 85 -43.5056 86 -44.1157 87 -43.5056 88 -44.1157 89 -45.5888 90 -43.3279 91 -45.5888 92 -43.3279 93 -45.5215 94 -43.2740 95 -45.5215 96 -43.2740 E-fermi : -1.7210 XC(G=0): -4.2404 alpha+bet : -3.1374 Fermi energy: -1.7209643243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5378 2.00000 2 -28.5198 2.00000 3 -26.4316 2.00000 4 -26.4219 2.00000 5 -25.7698 2.00000 6 -25.6712 2.00000 7 -25.5787 2.00000 8 -25.5047 2.00000 9 -25.4894 2.00000 10 -25.2803 2.00000 11 -25.1244 2.00000 12 -25.1062 2.00000 13 -24.6624 2.00000 14 -24.6578 2.00000 15 -24.3894 2.00000 16 -24.3720 2.00000 17 -24.3699 2.00000 18 -24.3567 2.00000 19 -24.3498 2.00000 20 -24.3470 2.00000 21 -24.1535 2.00000 22 -24.0449 2.00000 23 -23.3073 2.00000 24 -23.2853 2.00000 25 -23.0988 2.00000 26 -23.0980 2.00000 27 -22.1184 2.00000 28 -22.1180 2.00000 29 -21.7960 2.00000 30 -21.7895 2.00000 31 -21.5582 2.00000 32 -21.4743 2.00000 33 -21.2870 2.00000 34 -21.1819 2.00000 35 -20.3064 2.00000 36 -20.2423 2.00000 37 -20.2347 2.00000 38 -20.2003 2.00000 39 -20.0390 2.00000 40 -19.9742 2.00000 41 -14.8620 2.00000 42 -14.4562 2.00000 43 -14.2789 2.00000 44 -14.2583 2.00000 45 -13.8950 2.00000 46 -13.7793 2.00000 47 -13.4918 2.00000 48 -13.2259 2.00000 49 -13.0215 2.00000 50 -12.9695 2.00000 51 -12.9403 2.00000 52 -12.8617 2.00000 53 -12.7264 2.00000 54 -12.6212 2.00000 55 -12.1168 2.00000 56 -11.9001 2.00000 57 -11.7516 2.00000 58 -11.6331 2.00000 59 -11.5798 2.00000 60 -11.3750 2.00000 61 -11.3214 2.00000 62 -11.2225 2.00000 63 -10.9956 2.00000 64 -10.8213 2.00000 65 -10.8050 2.00000 66 -10.7928 2.00000 67 -10.6898 2.00000 68 -10.6583 2.00000 69 -10.6107 2.00000 70 -10.5062 2.00000 71 -10.4539 2.00000 72 -10.2313 2.00000 73 -10.1738 2.00000 74 -10.0643 2.00000 75 -10.0614 2.00000 76 -10.0082 2.00000 77 -9.9425 2.00000 78 -9.8045 2.00000 79 -9.7954 2.00000 80 -9.7402 2.00000 81 -9.7002 2.00000 82 -9.6583 2.00000 83 -9.5758 2.00000 84 -9.4352 2.00000 85 -9.1530 2.00000 86 -8.8987 2.00000 87 -8.7143 2.00000 88 -8.6864 2.00000 89 -8.5428 2.00000 90 -8.4874 2.00000 91 -8.4834 2.00000 92 -8.4189 2.00000 93 -8.4178 2.00000 94 -8.3615 2.00000 95 -8.2081 2.00000 96 -8.1538 2.00000 97 -8.1067 2.00000 98 -8.0365 2.00000 99 -7.9965 2.00000 100 -7.9829 2.00000 101 -7.9743 2.00000 102 -7.9383 2.00000 103 -7.8909 2.00000 104 -7.8571 2.00000 105 -7.8409 2.00000 106 -7.8060 2.00000 107 -7.7487 2.00000 108 -7.7453 2.00000 109 -7.7359 2.00000 110 -7.6500 2.00000 111 -7.5889 2.00000 112 -7.4850 2.00000 113 -7.4271 2.00000 114 -7.2752 2.00000 115 -7.0770 2.00000 116 -6.8930 2.00000 117 -6.8279 2.00000 118 -6.7610 2.00000 119 -6.7449 2.00000 120 -6.7036 2.00000 121 -6.6858 2.00000 122 -6.6713 2.00000 123 -6.4445 2.00000 124 -6.4354 2.00000 125 -6.3177 2.00000 126 -6.2884 2.00000 127 -6.2293 2.00000 128 -6.2117 2.00000 129 -6.1856 2.00000 130 -6.0454 2.00000 131 -6.0065 2.00000 132 -5.9743 2.00000 133 -5.3863 2.00000 134 -5.2941 2.00000 135 -5.2742 2.00000 136 -5.1616 2.00000 137 -4.9810 2.00000 138 -4.9292 2.00000 139 -4.7972 2.00000 140 -4.7113 2.00000 141 -4.4674 2.00000 142 -4.4440 2.00000 143 -4.3663 2.00000 144 -4.2347 2.00000 145 -4.2204 2.00000 146 -4.0985 2.00000 147 -3.8728 2.00000 148 -3.8502 2.00000 149 -3.7618 2.00000 150 -3.7353 2.00000 151 -3.6470 2.00000 152 -3.6123 2.00000 153 -3.5192 2.00000 154 -3.3966 2.00000 155 -2.4074 2.00000 156 -2.3511 2.00000 157 -2.1804 2.00000 158 -2.0793 2.00000 159 -1.8879 2.00000 160 -1.8592 1.99991 161 -1.5892 0.00019 162 -0.3942 0.00000 163 -0.0376 0.00000 164 0.3103 0.00000 165 0.9308 0.00000 166 1.1823 0.00000 167 1.4239 0.00000 168 1.8156 0.00000 169 1.9098 0.00000 170 1.9418 0.00000 171 1.9657 0.00000 172 2.1638 0.00000 173 2.4231 0.00000 174 2.5272 0.00000 175 2.6689 0.00000 176 2.7264 0.00000 177 2.8193 0.00000 178 2.9224 0.00000 179 2.9531 0.00000 180 2.9554 0.00000 181 2.9715 0.00000 182 3.0963 0.00000 183 3.1198 0.00000 184 3.2455 0.00000 185 3.2567 0.00000 186 3.4875 0.00000 187 3.5138 0.00000 188 3.7271 0.00000 189 3.7649 0.00000 190 3.7682 0.00000 191 3.8207 0.00000 192 3.9267 0.00000 193 4.0712 0.00000 194 4.1275 0.00000 195 4.1834 0.00000 196 4.2042 0.00000 197 4.3100 0.00000 198 4.4361 0.00000 199 4.4869 0.00000 200 4.5687 0.00000 201 4.6904 0.00000 202 4.8522 0.00000 203 4.8932 0.00000 204 5.0091 0.00000 205 5.1464 0.00000 206 5.2101 0.00000 207 5.2490 0.00000 208 5.2665 0.00000 209 5.3082 0.00000 210 5.3449 0.00000 211 5.4181 0.00000 212 5.4319 0.00000 213 5.5290 0.00000 214 5.5789 0.00000 215 5.6552 0.00000 216 5.6559 0.00000 217 5.7239 0.00000 218 5.7947 0.00000 219 5.7998 0.00000 220 5.8680 0.00000 221 5.9216 0.00000 222 5.9629 0.00000 223 5.9782 0.00000 224 6.1002 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5311 2.00000 2 -28.5220 2.00000 3 -26.4287 2.00000 4 -26.4239 2.00000 5 -25.7507 2.00000 6 -25.7036 2.00000 7 -25.5598 2.00000 8 -25.5236 2.00000 9 -25.4401 2.00000 10 -25.3348 2.00000 11 -25.1299 2.00000 12 -25.1202 2.00000 13 -24.7194 2.00000 14 -24.7073 2.00000 15 -24.4498 2.00000 16 -24.4359 2.00000 17 -24.3654 2.00000 18 -24.3542 2.00000 19 -24.2332 2.00000 20 -24.2015 2.00000 21 -24.1288 2.00000 22 -24.0504 2.00000 23 -23.3025 2.00000 24 -23.2913 2.00000 25 -23.0992 2.00000 26 -23.0988 2.00000 27 -22.1154 2.00000 28 -22.1148 2.00000 29 -21.8226 2.00000 30 -21.8217 2.00000 31 -21.5161 2.00000 32 -21.4727 2.00000 33 -21.2518 2.00000 34 -21.2028 2.00000 35 -20.2897 2.00000 36 -20.2508 2.00000 37 -20.2349 2.00000 38 -20.2248 2.00000 39 -20.0178 2.00000 40 -19.9852 2.00000 41 -14.8427 2.00000 42 -14.6647 2.00000 43 -14.2751 2.00000 44 -14.2639 2.00000 45 -13.9089 2.00000 46 -13.8303 2.00000 47 -13.3563 2.00000 48 -13.3490 2.00000 49 -13.1350 2.00000 50 -13.0603 2.00000 51 -12.8858 2.00000 52 -12.8680 2.00000 53 -12.6971 2.00000 54 -12.5632 2.00000 55 -12.0188 2.00000 56 -11.9537 2.00000 57 -11.6043 2.00000 58 -11.5227 2.00000 59 -11.4823 2.00000 60 -11.3241 2.00000 61 -11.2616 2.00000 62 -11.2136 2.00000 63 -10.9593 2.00000 64 -10.8474 2.00000 65 -10.7997 2.00000 66 -10.7431 2.00000 67 -10.7232 2.00000 68 -10.6737 2.00000 69 -10.6352 2.00000 70 -10.5544 2.00000 71 -10.3275 2.00000 72 -10.2195 2.00000 73 -10.1457 2.00000 74 -10.0748 2.00000 75 -10.0629 2.00000 76 -10.0109 2.00000 77 -9.9556 2.00000 78 -9.9323 2.00000 79 -9.7430 2.00000 80 -9.7335 2.00000 81 -9.7083 2.00000 82 -9.6389 2.00000 83 -9.5240 2.00000 84 -9.4199 2.00000 85 -9.0897 2.00000 86 -8.8888 2.00000 87 -8.8045 2.00000 88 -8.7440 2.00000 89 -8.5699 2.00000 90 -8.5370 2.00000 91 -8.4524 2.00000 92 -8.4374 2.00000 93 -8.3433 2.00000 94 -8.3105 2.00000 95 -8.2093 2.00000 96 -8.1444 2.00000 97 -8.0919 2.00000 98 -8.0871 2.00000 99 -8.0665 2.00000 100 -8.0414 2.00000 101 -8.0397 2.00000 102 -8.0010 2.00000 103 -7.9530 2.00000 104 -7.8842 2.00000 105 -7.8222 2.00000 106 -7.7823 2.00000 107 -7.7249 2.00000 108 -7.6839 2.00000 109 -7.6599 2.00000 110 -7.6139 2.00000 111 -7.6061 2.00000 112 -7.4757 2.00000 113 -7.4361 2.00000 114 -7.4208 2.00000 115 -7.0202 2.00000 116 -6.9804 2.00000 117 -6.8290 2.00000 118 -6.8015 2.00000 119 -6.7529 2.00000 120 -6.7400 2.00000 121 -6.6284 2.00000 122 -6.5808 2.00000 123 -6.4051 2.00000 124 -6.3674 2.00000 125 -6.3312 2.00000 126 -6.3133 2.00000 127 -6.2414 2.00000 128 -6.2071 2.00000 129 -6.1826 2.00000 130 -6.1385 2.00000 131 -6.1023 2.00000 132 -6.0573 2.00000 133 -5.3678 2.00000 134 -5.3282 2.00000 135 -5.2684 2.00000 136 -5.1818 2.00000 137 -4.9617 2.00000 138 -4.9301 2.00000 139 -4.7828 2.00000 140 -4.7448 2.00000 141 -4.4604 2.00000 142 -4.4580 2.00000 143 -4.3117 2.00000 144 -4.2601 2.00000 145 -4.2200 2.00000 146 -4.1727 2.00000 147 -3.8877 2.00000 148 -3.8792 2.00000 149 -3.7233 2.00000 150 -3.7191 2.00000 151 -3.6466 2.00000 152 -3.6392 2.00000 153 -3.4765 2.00000 154 -3.4165 2.00000 155 -2.3802 2.00000 156 -2.3538 2.00000 157 -2.1515 2.00000 158 -2.1015 2.00000 159 -1.8879 2.00000 160 -1.8742 1.99999 161 -1.2350 0.00000 162 -0.5077 0.00000 163 0.2863 0.00000 164 0.3144 0.00000 165 0.6877 0.00000 166 1.0721 0.00000 167 1.4812 0.00000 168 1.5521 0.00000 169 1.7452 0.00000 170 1.8317 0.00000 171 2.1424 0.00000 172 2.2809 0.00000 173 2.4390 0.00000 174 2.4455 0.00000 175 2.5696 0.00000 176 2.6883 0.00000 177 2.7310 0.00000 178 2.9012 0.00000 179 3.0112 0.00000 180 3.0627 0.00000 181 3.1130 0.00000 182 3.1177 0.00000 183 3.2837 0.00000 184 3.3248 0.00000 185 3.3508 0.00000 186 3.4407 0.00000 187 3.5001 0.00000 188 3.7171 0.00000 189 3.7351 0.00000 190 3.7866 0.00000 191 3.8874 0.00000 192 4.0359 0.00000 193 4.1253 0.00000 194 4.1837 0.00000 195 4.2143 0.00000 196 4.3752 0.00000 197 4.4700 0.00000 198 4.5240 0.00000 199 4.5711 0.00000 200 4.6229 0.00000 201 4.7750 0.00000 202 4.7972 0.00000 203 4.8752 0.00000 204 4.9364 0.00000 205 4.9521 0.00000 206 5.0392 0.00000 207 5.1296 0.00000 208 5.1688 0.00000 209 5.2820 0.00000 210 5.4007 0.00000 211 5.4039 0.00000 212 5.4645 0.00000 213 5.5024 0.00000 214 5.5420 0.00000 215 5.6374 0.00000 216 5.6388 0.00000 217 5.7182 0.00000 218 5.7729 0.00000 219 5.8015 0.00000 220 5.8192 0.00000 221 5.8813 0.00000 222 5.9152 0.00000 223 6.0203 0.00000 224 6.0308 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5289 2.00000 2 -28.5289 2.00000 3 -26.4266 2.00000 4 -26.4266 2.00000 5 -25.7149 2.00000 6 -25.7149 2.00000 7 -25.6017 2.00000 8 -25.6017 2.00000 9 -25.2961 2.00000 10 -25.2961 2.00000 11 -25.1545 2.00000 12 -25.1545 2.00000 13 -24.6592 2.00000 14 -24.6592 2.00000 15 -24.3779 2.00000 16 -24.3779 2.00000 17 -24.3610 2.00000 18 -24.3610 2.00000 19 -24.3542 2.00000 20 -24.3542 2.00000 21 -24.0945 2.00000 22 -24.0945 2.00000 23 -23.2967 2.00000 24 -23.2967 2.00000 25 -23.0986 2.00000 26 -23.0986 2.00000 27 -22.1183 2.00000 28 -22.1183 2.00000 29 -21.7940 2.00000 30 -21.7940 2.00000 31 -21.5139 2.00000 32 -21.5139 2.00000 33 -21.2387 2.00000 34 -21.2387 2.00000 35 -20.2706 2.00000 36 -20.2706 2.00000 37 -20.2163 2.00000 38 -20.2163 2.00000 39 -20.0082 2.00000 40 -20.0082 2.00000 41 -14.7131 2.00000 42 -14.7131 2.00000 43 -14.2702 2.00000 44 -14.2702 2.00000 45 -13.6639 2.00000 46 -13.6639 2.00000 47 -13.4753 2.00000 48 -13.4753 2.00000 49 -12.9989 2.00000 50 -12.9989 2.00000 51 -12.9013 2.00000 52 -12.9013 2.00000 53 -12.7327 2.00000 54 -12.7327 2.00000 55 -11.9434 2.00000 56 -11.9434 2.00000 57 -11.6354 2.00000 58 -11.6354 2.00000 59 -11.5078 2.00000 60 -11.5078 2.00000 61 -11.3094 2.00000 62 -11.3094 2.00000 63 -10.8808 2.00000 64 -10.8808 2.00000 65 -10.7680 2.00000 66 -10.7680 2.00000 67 -10.7320 2.00000 68 -10.7320 2.00000 69 -10.6469 2.00000 70 -10.6469 2.00000 71 -10.2982 2.00000 72 -10.2982 2.00000 73 -10.0932 2.00000 74 -10.0932 2.00000 75 -9.9883 2.00000 76 -9.9883 2.00000 77 -9.8720 2.00000 78 -9.8720 2.00000 79 -9.7948 2.00000 80 -9.7948 2.00000 81 -9.6704 2.00000 82 -9.6704 2.00000 83 -9.5342 2.00000 84 -9.5342 2.00000 85 -8.9557 2.00000 86 -8.9557 2.00000 87 -8.7171 2.00000 88 -8.7171 2.00000 89 -8.5364 2.00000 90 -8.5364 2.00000 91 -8.4594 2.00000 92 -8.4594 2.00000 93 -8.4018 2.00000 94 -8.4018 2.00000 95 -8.1687 2.00000 96 -8.1687 2.00000 97 -8.0743 2.00000 98 -8.0743 2.00000 99 -8.0441 2.00000 100 -8.0441 2.00000 101 -7.9590 2.00000 102 -7.9590 2.00000 103 -7.8758 2.00000 104 -7.8758 2.00000 105 -7.7878 2.00000 106 -7.7878 2.00000 107 -7.7417 2.00000 108 -7.7417 2.00000 109 -7.6143 2.00000 110 -7.6143 2.00000 111 -7.5078 2.00000 112 -7.5078 2.00000 113 -7.4152 2.00000 114 -7.4152 2.00000 115 -7.0423 2.00000 116 -7.0423 2.00000 117 -6.8219 2.00000 118 -6.8219 2.00000 119 -6.7746 2.00000 120 -6.7746 2.00000 121 -6.6254 2.00000 122 -6.6254 2.00000 123 -6.3945 2.00000 124 -6.3945 2.00000 125 -6.3001 2.00000 126 -6.3001 2.00000 127 -6.2120 2.00000 128 -6.2120 2.00000 129 -6.0980 2.00000 130 -6.0980 2.00000 131 -6.0239 2.00000 132 -6.0239 2.00000 133 -5.3212 2.00000 134 -5.3212 2.00000 135 -5.2042 2.00000 136 -5.2042 2.00000 137 -4.9684 2.00000 138 -4.9684 2.00000 139 -4.7499 2.00000 140 -4.7499 2.00000 141 -4.4421 2.00000 142 -4.4421 2.00000 143 -4.2798 2.00000 144 -4.2798 2.00000 145 -4.2055 2.00000 146 -4.2055 2.00000 147 -3.8767 2.00000 148 -3.8767 2.00000 149 -3.7183 2.00000 150 -3.7183 2.00000 151 -3.6612 2.00000 152 -3.6612 2.00000 153 -3.4488 2.00000 154 -3.4488 2.00000 155 -2.3713 2.00000 156 -2.3713 2.00000 157 -2.1292 2.00000 158 -2.1292 2.00000 159 -1.8792 1.99999 160 -1.8792 1.99999 161 -1.1708 0.00000 162 -1.1708 0.00000 163 0.3647 0.00000 164 0.3647 0.00000 165 1.1809 0.00000 166 1.1809 0.00000 167 1.4995 0.00000 168 1.4995 0.00000 169 1.8267 0.00000 170 1.8267 0.00000 171 2.0741 0.00000 172 2.0741 0.00000 173 2.4304 0.00000 174 2.4304 0.00000 175 2.6289 0.00000 176 2.6289 0.00000 177 2.8774 0.00000 178 2.8774 0.00000 179 3.0084 0.00000 180 3.0084 0.00000 181 3.0761 0.00000 182 3.0761 0.00000 183 3.2239 0.00000 184 3.2239 0.00000 185 3.3267 0.00000 186 3.3267 0.00000 187 3.5537 0.00000 188 3.5537 0.00000 189 3.7678 0.00000 190 3.7678 0.00000 191 3.9304 0.00000 192 3.9304 0.00000 193 4.2609 0.00000 194 4.2609 0.00000 195 4.4063 0.00000 196 4.4063 0.00000 197 4.4957 0.00000 198 4.4957 0.00000 199 4.5986 0.00000 200 4.5986 0.00000 201 4.7379 0.00000 202 4.7379 0.00000 203 4.9359 0.00000 204 4.9359 0.00000 205 4.9758 0.00000 206 4.9758 0.00000 207 5.1167 0.00000 208 5.1167 0.00000 209 5.1766 0.00000 210 5.1766 0.00000 211 5.4338 0.00000 212 5.4338 0.00000 213 5.5274 0.00000 214 5.5274 0.00000 215 5.5597 0.00000 216 5.5597 0.00000 217 5.6375 0.00000 218 5.6375 0.00000 219 5.7737 0.00000 220 5.7737 0.00000 221 5.8580 0.00000 222 5.8580 0.00000 223 5.9275 0.00000 224 5.9275 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5267 2.00000 2 -28.5264 2.00000 3 -26.4268 2.00000 4 -26.4257 2.00000 5 -25.7038 2.00000 6 -25.6963 2.00000 7 -25.6279 2.00000 8 -25.6186 2.00000 9 -25.2987 2.00000 10 -25.2668 2.00000 11 -25.2097 2.00000 12 -25.1344 2.00000 13 -24.7260 2.00000 14 -24.7174 2.00000 15 -24.4459 2.00000 16 -24.4368 2.00000 17 -24.3602 2.00000 18 -24.3593 2.00000 19 -24.2221 2.00000 20 -24.2170 2.00000 21 -24.0977 2.00000 22 -24.0701 2.00000 23 -23.3034 2.00000 24 -23.2899 2.00000 25 -23.1003 2.00000 26 -23.0984 2.00000 27 -22.1164 2.00000 28 -22.1140 2.00000 29 -21.8287 2.00000 30 -21.8205 2.00000 31 -21.5050 2.00000 32 -21.4691 2.00000 33 -21.2576 2.00000 34 -21.2066 2.00000 35 -20.2900 2.00000 36 -20.2574 2.00000 37 -20.2296 2.00000 38 -20.2238 2.00000 39 -20.0213 2.00000 40 -19.9810 2.00000 41 -14.7993 2.00000 42 -14.7454 2.00000 43 -14.2793 2.00000 44 -14.2617 2.00000 45 -13.7752 2.00000 46 -13.7612 2.00000 47 -13.4479 2.00000 48 -13.4369 2.00000 49 -13.1311 2.00000 50 -13.0906 2.00000 51 -12.9048 2.00000 52 -12.8838 2.00000 53 -12.6899 2.00000 54 -12.5816 2.00000 55 -11.8908 2.00000 56 -11.7968 2.00000 57 -11.6905 2.00000 58 -11.6524 2.00000 59 -11.4389 2.00000 60 -11.3491 2.00000 61 -11.3176 2.00000 62 -11.1323 2.00000 63 -10.9754 2.00000 64 -10.8544 2.00000 65 -10.7865 2.00000 66 -10.7745 2.00000 67 -10.7402 2.00000 68 -10.6893 2.00000 69 -10.6633 2.00000 70 -10.5242 2.00000 71 -10.2558 2.00000 72 -10.2286 2.00000 73 -10.1092 2.00000 74 -10.1046 2.00000 75 -10.0649 2.00000 76 -9.9769 2.00000 77 -9.9540 2.00000 78 -9.9375 2.00000 79 -9.7439 2.00000 80 -9.7125 2.00000 81 -9.7036 2.00000 82 -9.6443 2.00000 83 -9.5076 2.00000 84 -9.4962 2.00000 85 -9.0267 2.00000 86 -8.9848 2.00000 87 -8.8127 2.00000 88 -8.7542 2.00000 89 -8.6139 2.00000 90 -8.5490 2.00000 91 -8.4587 2.00000 92 -8.4524 2.00000 93 -8.3150 2.00000 94 -8.3099 2.00000 95 -8.1862 2.00000 96 -8.1708 2.00000 97 -8.1331 2.00000 98 -8.1255 2.00000 99 -8.0357 2.00000 100 -8.0269 2.00000 101 -7.9948 2.00000 102 -7.9746 2.00000 103 -7.9051 2.00000 104 -7.8625 2.00000 105 -7.8236 2.00000 106 -7.7919 2.00000 107 -7.7159 2.00000 108 -7.6641 2.00000 109 -7.6637 2.00000 110 -7.6073 2.00000 111 -7.5220 2.00000 112 -7.5026 2.00000 113 -7.4051 2.00000 114 -7.3793 2.00000 115 -7.1277 2.00000 116 -6.9816 2.00000 117 -6.9326 2.00000 118 -6.8125 2.00000 119 -6.7866 2.00000 120 -6.6638 2.00000 121 -6.6236 2.00000 122 -6.6141 2.00000 123 -6.4114 2.00000 124 -6.3983 2.00000 125 -6.3468 2.00000 126 -6.2400 2.00000 127 -6.2245 2.00000 128 -6.2160 2.00000 129 -6.1772 2.00000 130 -6.1414 2.00000 131 -6.0816 2.00000 132 -6.0792 2.00000 133 -5.3789 2.00000 134 -5.3122 2.00000 135 -5.2767 2.00000 136 -5.1470 2.00000 137 -4.9711 2.00000 138 -4.9009 2.00000 139 -4.7904 2.00000 140 -4.7816 2.00000 141 -4.5014 2.00000 142 -4.3816 2.00000 143 -4.3349 2.00000 144 -4.2780 2.00000 145 -4.2004 2.00000 146 -4.1743 2.00000 147 -3.8887 2.00000 148 -3.8734 2.00000 149 -3.7683 2.00000 150 -3.6814 2.00000 151 -3.6576 2.00000 152 -3.6564 2.00000 153 -3.4523 2.00000 154 -3.4186 2.00000 155 -2.3922 2.00000 156 -2.3501 2.00000 157 -2.1606 2.00000 158 -2.0885 2.00000 159 -1.8863 2.00000 160 -1.8708 1.99998 161 -0.9643 0.00000 162 -0.8193 0.00000 163 0.1665 0.00000 164 0.1928 0.00000 165 0.8557 0.00000 166 1.0523 0.00000 167 1.5633 0.00000 168 1.6042 0.00000 169 1.9661 0.00000 170 2.0155 0.00000 171 2.0453 0.00000 172 2.2051 0.00000 173 2.4644 0.00000 174 2.5208 0.00000 175 2.5981 0.00000 176 2.6630 0.00000 177 2.8261 0.00000 178 2.8604 0.00000 179 2.9540 0.00000 180 3.0863 0.00000 181 3.1377 0.00000 182 3.1421 0.00000 183 3.1691 0.00000 184 3.2248 0.00000 185 3.3069 0.00000 186 3.3782 0.00000 187 3.6216 0.00000 188 3.6408 0.00000 189 3.6713 0.00000 190 3.7155 0.00000 191 3.8385 0.00000 192 3.8598 0.00000 193 4.1364 0.00000 194 4.1440 0.00000 195 4.3156 0.00000 196 4.3491 0.00000 197 4.4476 0.00000 198 4.4568 0.00000 199 4.6315 0.00000 200 4.6737 0.00000 201 4.7980 0.00000 202 4.8342 0.00000 203 4.8549 0.00000 204 4.9479 0.00000 205 4.9890 0.00000 206 5.0001 0.00000 207 5.0652 0.00000 208 5.1660 0.00000 209 5.2283 0.00000 210 5.3744 0.00000 211 5.4029 0.00000 212 5.4564 0.00000 213 5.5257 0.00000 214 5.5713 0.00000 215 5.6379 0.00000 216 5.6407 0.00000 217 5.6944 0.00000 218 5.7115 0.00000 219 5.7565 0.00000 220 5.7913 0.00000 221 5.8610 0.00000 222 5.8627 0.00000 223 5.9582 0.00000 224 6.0249 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.684 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.684 30.966 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.913 -0.000 -0.001 10.348 -0.001 -0.002 0.002 0.012 -0.000 6.914 0.001 -0.001 10.349 0.002 -0.001 -0.005 -0.001 0.001 6.912 -0.002 0.002 10.346 -0.003 -0.010 10.348 -0.001 -0.002 14.569 -0.002 -0.003 0.007 0.026 -0.001 10.349 0.002 -0.002 14.570 0.003 -0.003 -0.010 -0.002 0.002 10.346 -0.003 0.003 14.564 -0.001 -0.002 -0.002 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 0.015 -0.046 0.016 -0.002 0.006 -0.003 0.010 0.021 -0.012 -0.015 0.024 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.006 -0.009 -0.002 -0.001 -0.019 -0.046 0.001 0.011 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.004 0.016 -0.001 0.005 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.018 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.006 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.015 0.001 -0.001 0.014 -0.018 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.024 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289184 Edisp (eV): -5.31312 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78719.11183 79028.42348-85595.23518 -362.91323 385.29313 279.73475 Hartree 83463.31441 83773.79012-77828.12480 -175.71682 191.44221 174.61235 E(xc) -1470.57012 -1470.25726 -1473.92547 -0.88809 0.98760 0.69525 Local ************************159054.31340 501.03158 -539.56813 -436.04942 n-local -843.16331 -835.91298 -856.54155 -3.04669 1.03649 0.77670 augment 206.39220 209.35768 220.26537 2.41965 -2.44599 -1.07144 Kinetic 6057.48480 6086.78871 6270.05764 39.78878 -36.61256 -19.23805 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71330 -6.45673 -5.79950 0.08020 -0.13801 -0.01708 ------------------------------------------------------------------------------------- Total 3.34853 0.58445 -2.25143 0.75538 -0.00526 -0.55694 in kB 2.89046 0.50450 -1.94344 0.65205 -0.00454 -0.48075 external pressure = 0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+01 0.300E+01 0.145E+03 -.304E+01 -.245E+01 -.147E+03 -.599E+00 -.580E+00 0.157E+01 0.119E-03 -.973E-04 -.271E-02 0.360E+01 0.300E+01 0.145E+03 -.304E+01 -.245E+01 -.147E+03 -.599E+00 -.580E+00 0.157E+01 0.119E-03 -.973E-04 -.271E-02 0.815E-01 0.746E+00 -.277E+03 -.283E+00 -.127E+01 0.276E+03 0.198E+00 0.567E+00 0.105E+01 0.385E-03 0.307E-03 -.192E-02 0.815E-01 0.746E+00 -.277E+03 -.283E+00 -.127E+01 0.276E+03 0.198E+00 0.567E+00 0.105E+01 0.385E-03 0.307E-03 -.192E-02 -.112E+02 -.736E+01 -.288E+03 0.969E+01 0.881E+01 0.283E+03 0.164E+01 -.151E+01 0.585E+01 0.341E-03 -.586E-03 -.383E-02 0.407E+01 0.111E+01 0.992E+03 -.549E+01 -.412E+01 -.998E+03 0.138E+01 0.294E+01 0.609E+01 0.118E-02 0.123E-02 -.473E-02 -.112E+02 -.736E+01 -.288E+03 0.969E+01 0.881E+01 0.283E+03 0.164E+01 -.151E+01 0.585E+01 0.341E-03 -.586E-03 -.383E-02 0.407E+01 0.111E+01 0.992E+03 -.549E+01 -.412E+01 -.998E+03 0.138E+01 0.294E+01 0.609E+01 0.118E-02 0.123E-02 -.473E-02 -.187E+03 0.107E+03 -.171E+03 0.222E+03 -.129E+03 0.161E+03 -.351E+02 0.217E+02 0.107E+02 0.272E-03 -.118E-02 -.346E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.340E+02 -.253E+02 0.183E+02 -.561E-03 0.107E-02 -.361E-02 -.187E+03 0.107E+03 -.171E+03 0.222E+03 -.129E+03 0.161E+03 -.351E+02 0.217E+02 0.107E+02 0.272E-03 -.118E-02 -.346E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.340E+02 -.253E+02 0.183E+02 -.561E-03 0.107E-02 -.361E-02 -.239E+02 -.896E+02 -.852E+03 0.271E+02 0.100E+03 0.882E+03 -.317E+01 -.108E+02 -.305E+02 0.112E-02 -.370E-03 -.112E-02 -.154E+02 0.234E+03 0.125E+04 0.185E+02 -.276E+03 -.128E+04 -.302E+01 0.422E+02 0.328E+02 0.277E-02 -.298E-02 -.390E-02 -.239E+02 -.896E+02 -.852E+03 0.271E+02 0.100E+03 0.882E+03 -.317E+01 -.108E+02 -.305E+02 0.112E-02 -.370E-03 -.112E-02 -.154E+02 0.234E+03 0.125E+04 0.185E+02 -.276E+03 -.128E+04 -.302E+01 0.422E+02 0.328E+02 0.277E-02 -.298E-02 -.390E-02 0.127E+02 -.199E+03 0.409E+02 -.162E+02 0.240E+03 -.723E+02 0.355E+01 -.403E+02 0.313E+02 -.190E-03 0.405E-02 -.260E-02 0.612E+02 0.990E+02 0.479E+03 -.663E+02 -.112E+03 -.450E+03 0.510E+01 0.135E+02 -.293E+02 -.145E-02 0.106E-02 -.244E-03 0.127E+02 -.199E+03 0.409E+02 -.162E+02 0.240E+03 -.723E+02 0.355E+01 -.403E+02 0.313E+02 -.190E-03 0.405E-02 -.260E-02 0.612E+02 0.990E+02 0.479E+03 -.663E+02 -.112E+03 -.450E+03 0.510E+01 0.135E+02 -.293E+02 -.145E-02 0.106E-02 -.244E-03 0.174E+03 0.147E+03 -.252E+03 -.208E+03 -.174E+03 0.245E+03 0.341E+02 0.271E+02 0.643E+01 0.138E-02 -.212E-03 -.274E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.124E+03 -.105E+04 -.340E+02 -.198E+02 0.741E+01 -.412E-02 -.147E-02 -.542E-02 0.174E+03 0.147E+03 -.252E+03 -.208E+03 -.174E+03 0.245E+03 0.341E+02 0.271E+02 0.643E+01 0.138E-02 -.213E-03 -.274E-02 -.230E+03 -.104E+03 0.104E+04 0.264E+03 0.124E+03 -.105E+04 -.340E+02 -.198E+02 0.741E+01 -.412E-02 -.147E-02 -.542E-02 -.834E+01 -.156E+02 0.201E+03 -.556E+01 0.111E+02 -.237E+03 0.139E+02 0.447E+01 0.359E+02 -.181E-02 -.327E-02 -.346E-02 0.149E+02 0.315E+02 0.591E+03 -.596E+01 -.430E+02 -.565E+03 -.896E+01 0.114E+02 -.263E+02 0.501E-03 -.477E-02 -.882E-02 -.834E+01 -.156E+02 0.201E+03 -.556E+01 0.111E+02 -.237E+03 0.139E+02 0.447E+01 0.359E+02 -.181E-02 -.327E-02 -.346E-02 0.149E+02 0.315E+02 0.591E+03 -.596E+01 -.430E+02 -.565E+03 -.896E+01 0.114E+02 -.263E+02 0.501E-03 -.477E-02 -.882E-02 -.398E+02 0.398E+02 0.909E+02 0.774E+02 -.464E+02 -.744E+02 -.375E+02 0.659E+01 -.165E+02 -.345E-02 0.904E-02 -.911E-02 0.470E+02 -.554E+02 0.741E+03 -.706E+02 0.628E+02 -.730E+03 0.237E+02 -.737E+01 -.107E+02 0.175E-02 -.162E-02 -.337E-02 -.398E+02 0.398E+02 0.909E+02 0.774E+02 -.464E+02 -.744E+02 -.375E+02 0.659E+01 -.165E+02 -.345E-02 0.904E-02 -.911E-02 0.470E+02 -.554E+02 0.741E+03 -.706E+02 0.628E+02 -.730E+03 0.237E+02 -.737E+01 -.107E+02 0.175E-02 -.162E-02 -.337E-02 0.570E+02 -.328E+02 0.168E+03 -.777E+02 0.419E+02 -.137E+03 0.206E+02 -.910E+01 -.312E+02 -.896E-03 -.520E-02 -.804E-02 -.585E+02 -.951E+01 0.520E+03 0.446E+02 -.371E+01 -.493E+03 0.139E+02 0.132E+02 -.262E+02 0.357E-02 0.221E-03 -.980E-02 0.570E+02 -.328E+02 0.168E+03 -.777E+02 0.419E+02 -.137E+03 0.206E+02 -.910E+01 -.312E+02 -.896E-03 -.520E-02 -.804E-02 -.585E+02 -.951E+01 0.520E+03 0.446E+02 -.371E+01 -.493E+03 0.139E+02 0.132E+02 -.262E+02 0.357E-02 0.221E-03 -.980E-02 0.403E+01 -.808E+01 -.747E+03 -.218E+02 0.945E+01 0.775E+03 0.179E+02 -.137E+01 -.279E+02 0.168E-02 -.200E-02 -.112E-02 0.279E+02 0.629E+01 -.108E+04 -.466E+02 0.112E+02 0.111E+04 0.187E+02 -.175E+02 -.282E+02 -.152E-02 -.598E-03 -.415E-02 0.403E+01 -.808E+01 -.747E+03 -.218E+02 0.945E+01 0.775E+03 0.179E+02 -.137E+01 -.279E+02 0.168E-02 -.200E-02 -.112E-02 0.279E+02 0.629E+01 -.108E+04 -.466E+02 0.112E+02 0.111E+04 0.187E+02 -.175E+02 -.282E+02 -.152E-02 -.598E-03 -.415E-02 0.216E+01 -.562E+00 -.790E+03 0.133E+02 0.249E+01 0.817E+03 -.155E+02 -.189E+01 -.272E+02 0.213E-02 0.380E-02 -.564E-02 -.317E+02 0.197E+02 -.108E+04 0.590E+02 -.756E+01 0.111E+04 -.272E+02 -.121E+02 -.267E+02 -.488E-02 0.391E-02 -.109E-01 0.216E+01 -.562E+00 -.790E+03 0.133E+02 0.249E+01 0.817E+03 -.155E+02 -.189E+01 -.272E+02 0.213E-02 0.380E-02 -.564E-02 -.317E+02 0.197E+02 -.108E+04 0.590E+02 -.756E+01 0.111E+04 -.272E+02 -.121E+02 -.267E+02 -.488E-02 0.391E-02 -.109E-01 -.322E+02 -.415E+02 -.110E+04 0.574E+02 0.522E+02 0.107E+04 -.252E+02 -.107E+02 0.328E+02 0.215E-02 0.110E-02 -.214E-02 0.597E+01 -.102E+02 -.400E+03 -.435E+01 0.250E+02 0.424E+03 -.159E+01 -.149E+02 -.244E+02 0.607E-02 0.374E-02 -.433E-02 -.322E+02 -.415E+02 -.110E+04 0.574E+02 0.522E+02 0.107E+04 -.252E+02 -.107E+02 0.328E+02 0.215E-02 0.110E-02 -.214E-02 0.597E+01 -.102E+02 -.400E+03 -.435E+01 0.250E+02 0.424E+03 -.159E+01 -.149E+02 -.244E+02 0.607E-02 0.374E-02 -.433E-02 0.116E+02 -.510E+02 -.260E+02 -.135E+02 0.572E+02 0.313E+02 0.195E+01 -.619E+01 -.527E+01 0.741E-04 -.774E-04 -.985E-03 0.149E+01 0.126E+02 0.174E+03 0.220E+00 -.155E+02 -.179E+03 -.173E+01 0.292E+01 0.462E+01 -.945E-04 -.954E-06 -.908E-03 0.116E+02 -.510E+02 -.260E+02 -.135E+02 0.572E+02 0.313E+02 0.195E+01 -.619E+01 -.527E+01 0.741E-04 -.773E-04 -.985E-03 0.149E+01 0.126E+02 0.174E+03 0.220E+00 -.155E+02 -.179E+03 -.173E+01 0.292E+01 0.462E+01 -.945E-04 -.956E-06 -.908E-03 -.502E+02 0.322E+02 -.350E+01 0.563E+02 -.367E+02 0.677E+01 -.615E+01 0.454E+01 -.323E+01 0.994E-05 0.793E-04 -.114E-02 0.408E+02 -.232E+02 0.132E+03 -.463E+02 0.283E+02 -.134E+03 0.539E+01 -.507E+01 0.202E+01 -.208E-04 -.586E-04 -.126E-02 -.502E+02 0.322E+02 -.350E+01 0.563E+02 -.367E+02 0.677E+01 -.615E+01 0.454E+01 -.323E+01 0.997E-05 0.793E-04 -.114E-02 0.408E+02 -.232E+02 0.132E+03 -.463E+02 0.283E+02 -.134E+03 0.539E+01 -.507E+01 0.202E+01 -.208E-04 -.586E-04 -.126E-02 0.552E+02 0.540E+02 0.450E+02 -.614E+02 -.595E+02 -.468E+02 0.617E+01 0.546E+01 0.176E+01 -.449E-03 -.157E-03 -.145E-02 -.361E+02 -.245E+02 0.113E+03 0.424E+02 0.284E+02 -.113E+03 -.620E+01 -.387E+01 -.398E+00 0.129E-03 0.101E-03 -.101E-02 0.552E+02 0.540E+02 0.450E+02 -.614E+02 -.595E+02 -.468E+02 0.617E+01 0.546E+01 0.176E+01 -.449E-03 -.157E-03 -.145E-02 -.361E+02 -.245E+02 0.113E+03 0.424E+02 0.284E+02 -.113E+03 -.620E+01 -.387E+01 -.398E+00 0.129E-03 0.101E-03 -.101E-02 0.273E+02 -.555E+02 0.260E+02 -.305E+02 0.626E+02 -.270E+02 0.311E+01 -.711E+01 0.101E+01 -.144E-03 0.241E-03 -.135E-02 -.961E+01 0.225E+02 0.191E+03 0.103E+02 -.280E+02 -.195E+03 -.698E+00 0.552E+01 0.471E+01 0.117E-03 -.222E-03 -.106E-02 0.273E+02 -.555E+02 0.260E+02 -.305E+02 0.626E+02 -.270E+02 0.311E+01 -.711E+01 0.101E+01 -.144E-03 0.241E-03 -.135E-02 -.961E+01 0.225E+02 0.191E+03 0.103E+02 -.280E+02 -.195E+03 -.698E+00 0.552E+01 0.471E+01 0.117E-03 -.222E-03 -.106E-02 -.673E+02 -.203E+02 0.742E+02 0.746E+02 0.218E+02 -.774E+02 -.722E+01 -.143E+01 0.313E+01 -.336E-03 -.358E-03 -.113E-02 0.396E+00 -.255E+01 0.162E+03 -.375E+01 0.310E+01 -.167E+03 0.334E+01 -.527E+00 0.471E+01 -.146E-03 0.503E-04 -.156E-02 -.673E+02 -.203E+02 0.742E+02 0.746E+02 0.218E+02 -.774E+02 -.722E+01 -.143E+01 0.313E+01 -.336E-03 -.358E-03 -.113E-02 0.396E+00 -.255E+01 0.162E+03 -.375E+01 0.310E+01 -.167E+03 0.334E+01 -.527E+00 0.471E+01 -.146E-03 0.503E-04 -.156E-02 0.302E+02 0.249E+02 0.822E+02 -.323E+02 -.286E+02 -.860E+02 0.217E+01 0.369E+01 0.380E+01 0.738E-04 -.912E-04 -.104E-02 -.603E+02 -.342E+02 0.113E+03 0.672E+02 0.383E+02 -.115E+03 -.687E+01 -.399E+01 0.153E+01 0.381E-03 0.203E-03 -.134E-02 0.302E+02 0.249E+02 0.822E+02 -.323E+02 -.286E+02 -.860E+02 0.217E+01 0.369E+01 0.380E+01 0.738E-04 -.912E-04 -.104E-02 -.603E+02 -.342E+02 0.113E+03 0.672E+02 0.383E+02 -.115E+03 -.687E+01 -.399E+01 0.153E+01 0.381E-03 0.203E-03 -.134E-02 0.364E+01 -.203E+02 -.394E+02 -.488E+01 0.246E+02 0.337E+02 0.124E+01 -.421E+01 0.570E+01 -.252E-03 -.195E-04 -.708E-03 0.168E+02 0.639E+02 -.150E+03 -.173E+02 -.713E+02 0.148E+03 0.505E+00 0.733E+01 0.229E+01 0.174E-03 0.297E-03 -.735E-03 0.364E+01 -.203E+02 -.394E+02 -.488E+01 0.246E+02 0.337E+02 0.124E+01 -.421E+01 0.570E+01 -.252E-03 -.195E-04 -.708E-03 0.168E+02 0.639E+02 -.150E+03 -.173E+02 -.713E+02 0.148E+03 0.505E+00 0.733E+01 0.229E+01 0.174E-03 0.297E-03 -.735E-03 -.499E+02 0.127E+02 -.103E+03 0.561E+02 -.165E+02 0.102E+03 -.625E+01 0.385E+01 0.136E+01 -.394E-03 0.447E-04 -.638E-03 -.488E+02 -.182E+02 -.145E+03 0.549E+02 0.205E+02 0.141E+03 -.608E+01 -.232E+01 0.339E+01 -.276E-03 -.112E-03 -.994E-03 -.499E+02 0.127E+02 -.103E+03 0.561E+02 -.165E+02 0.102E+03 -.625E+01 0.385E+01 0.136E+01 -.394E-03 0.448E-04 -.638E-03 -.488E+02 -.182E+02 -.145E+03 0.549E+02 0.205E+02 0.141E+03 -.608E+01 -.232E+01 0.339E+01 -.276E-03 -.112E-03 -.994E-03 0.444E+02 0.152E+02 -.104E+03 -.501E+02 -.191E+02 0.102E+03 0.576E+01 0.390E+01 0.169E+01 0.940E-04 -.487E-04 -.933E-03 0.602E+02 -.270E+02 -.158E+03 -.673E+02 0.302E+02 0.156E+03 0.696E+01 -.329E+01 0.234E+01 -.260E-03 0.611E-04 -.118E-02 0.444E+02 0.152E+02 -.104E+03 -.501E+02 -.191E+02 0.102E+03 0.576E+01 0.390E+01 0.169E+01 0.940E-04 -.487E-04 -.933E-03 0.602E+02 -.270E+02 -.158E+03 -.673E+02 0.302E+02 0.156E+03 0.696E+01 -.329E+01 0.234E+01 -.260E-03 0.611E-04 -.118E-02 -.407E+01 -.152E+02 -.500E+02 0.520E+01 0.192E+02 0.448E+02 -.114E+01 -.395E+01 0.520E+01 0.146E-03 -.469E-04 -.508E-03 -.643E+01 0.625E+02 -.144E+03 0.588E+01 -.696E+02 0.141E+03 0.522E+00 0.710E+01 0.285E+01 -.448E-03 -.649E-03 -.140E-02 -.407E+01 -.152E+02 -.500E+02 0.520E+01 0.192E+02 0.448E+02 -.114E+01 -.395E+01 0.520E+01 0.146E-03 -.469E-04 -.508E-03 -.643E+01 0.625E+02 -.144E+03 0.588E+01 -.696E+02 0.141E+03 0.522E+00 0.710E+01 0.285E+01 -.448E-03 -.649E-03 -.140E-02 0.677E+02 -.446E+02 -.212E+03 -.745E+02 0.490E+02 0.215E+03 0.684E+01 -.435E+01 -.238E+01 0.973E-04 0.331E-04 -.272E-03 0.380E+02 0.105E+02 -.705E+01 -.447E+02 -.121E+02 0.307E+01 0.667E+01 0.159E+01 0.390E+01 -.153E-03 0.149E-04 -.970E-03 0.677E+02 -.446E+02 -.212E+03 -.745E+02 0.490E+02 0.215E+03 0.684E+01 -.435E+01 -.238E+01 0.973E-04 0.330E-04 -.272E-03 0.380E+02 0.105E+02 -.705E+01 -.447E+02 -.121E+02 0.307E+01 0.667E+01 0.159E+01 0.390E+01 -.153E-03 0.149E-04 -.970E-03 -.195E+02 0.535E+02 -.244E+03 0.214E+02 -.594E+02 0.250E+03 -.192E+01 0.585E+01 -.579E+01 0.355E-03 -.648E-04 -.139E-03 -.324E+02 0.218E+02 -.537E+01 0.386E+02 -.244E+02 0.143E+01 -.626E+01 0.265E+01 0.394E+01 0.830E-04 0.893E-04 -.711E-03 -.195E+02 0.535E+02 -.244E+03 0.214E+02 -.594E+02 0.250E+03 -.192E+01 0.585E+01 -.579E+01 0.355E-03 -.648E-04 -.139E-03 -.324E+02 0.218E+02 -.537E+01 0.386E+02 -.244E+02 0.143E+01 -.626E+01 0.265E+01 0.394E+01 0.830E-04 0.892E-04 -.711E-03 ----------------------------------------------------------------------------------------------- 0.638E+01 0.425E+02 0.144E+03 -.178E-12 0.735E-12 -.183E-11 -.640E+01 -.426E+02 -.144E+03 0.106E-01 0.895E-02 -.261E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24451 -0.10218 15.11482 -0.042994 -0.015063 0.036231 3.36073 4.84812 15.11482 -0.042994 -0.015063 0.036231 6.98784 9.11802 21.21777 -0.006305 0.035665 -0.005747 3.38260 4.16773 21.21777 -0.006305 0.035665 -0.005747 3.24253 8.18817 18.99675 0.092515 -0.058066 0.071837 3.80580 1.52480 12.62842 -0.039382 -0.075260 -0.029383 6.84777 3.23787 18.99675 0.092515 -0.058066 0.071837 0.20057 6.47509 12.62842 -0.039382 -0.075260 -0.029383 0.88240 2.45111 18.75437 -0.040847 0.020430 0.020966 6.30335 7.40198 12.31539 0.050569 0.030100 -0.009733 4.48764 7.40141 18.75437 -0.040847 0.020430 0.020966 2.69811 2.45168 12.31539 0.050569 0.030100 -0.009733 3.35514 8.75896 20.45559 -0.032333 0.017790 -0.006673 3.89122 0.36472 11.77581 0.022718 0.038061 -0.017962 6.96037 3.80866 20.45559 -0.032333 0.017790 -0.006673 0.28599 5.31501 11.77581 0.022718 0.038061 -0.017962 3.08502 9.31521 18.10718 -0.003942 0.030811 -0.040539 3.56752 1.00181 14.09904 0.010920 0.037027 0.034910 6.69026 4.36492 18.10718 -0.003942 0.030811 -0.040539 -0.03771 5.95210 14.09904 0.010920 0.037027 0.034910 2.08628 7.26261 18.99065 -0.005580 -0.008567 -0.021105 5.10639 2.29795 12.69795 -0.076568 -0.027139 -0.030719 5.69151 2.31231 18.99065 -0.005580 -0.008567 -0.021105 1.50115 7.24825 12.69795 -0.076568 -0.027139 -0.030719 1.12452 0.63925 16.51563 0.034962 -0.021424 0.000862 5.40454 8.80879 14.21661 0.041556 -0.057447 0.018252 4.72975 5.58955 16.51563 0.034962 -0.021424 0.000862 1.79930 3.85850 14.21661 0.041556 -0.057447 0.018252 1.85488 5.21336 16.64456 0.080826 0.057493 0.060159 4.85999 4.62171 13.85256 0.006265 0.026017 0.020216 5.46011 0.26307 16.64456 0.080826 0.057493 0.060159 1.25476 9.57201 13.85256 0.006265 0.026017 0.020216 0.52692 7.72033 15.88146 -0.060224 -0.031748 -0.063282 6.68304 1.91289 14.63712 0.018709 -0.025481 0.072137 4.13216 2.77003 15.88146 -0.060224 -0.031748 -0.063282 3.07780 6.86318 14.63712 0.018709 -0.025481 0.072137 1.27630 0.59793 20.62901 0.076125 -0.013890 0.034957 1.31765 7.89290 21.97448 -0.080850 0.024907 0.005781 4.88154 5.54822 20.62901 0.076125 -0.013890 0.034957 4.92288 2.94261 21.97448 -0.080850 0.024907 0.005781 1.78602 5.45986 20.79156 0.020238 0.033652 -0.006175 1.90576 2.89183 22.06471 0.077114 -0.007253 -0.042476 5.39126 0.50957 20.79156 0.020238 0.033652 -0.006175 5.51100 7.84212 22.06471 0.077114 -0.007253 -0.042476 3.48000 5.10439 23.13530 -0.007489 -0.002036 0.017563 3.30311 3.31733 19.41931 0.039445 -0.027895 -0.004594 7.08524 0.15410 23.13530 -0.007489 -0.002036 0.017563 6.90834 8.26763 19.41931 0.039445 -0.027895 -0.004594 0.91018 1.34852 17.14624 0.014450 0.014380 0.033461 5.72540 8.27951 13.37727 -0.016064 0.021870 0.012951 4.51542 6.29882 17.14624 0.014450 0.014380 0.033461 2.12016 3.32921 13.37727 -0.016064 0.021870 0.012951 1.84491 0.11717 16.91672 -0.012892 0.004170 0.015997 4.71292 9.46822 13.94475 -0.028924 0.010302 -0.028910 5.45015 5.06746 16.91672 -0.012892 0.004170 0.015997 1.10769 4.51792 13.94475 -0.028924 0.010302 -0.028910 1.13102 4.59750 16.43781 -0.042597 -0.051591 -0.059807 5.71291 5.13968 13.90041 0.038483 0.032237 0.000251 4.73626 9.54779 16.43781 -0.042597 -0.051591 -0.059807 2.10767 0.18939 13.90041 0.038483 0.032237 0.000251 1.44351 6.10437 16.50824 0.013863 -0.022319 0.012130 4.97000 3.85621 13.21615 -0.016975 -0.038458 -0.019460 5.04874 1.15407 16.50824 0.013863 -0.022319 0.012130 1.36477 8.80651 13.21615 -0.016975 -0.038458 -0.019460 1.41617 7.89192 15.49212 0.028399 0.011892 -0.009892 6.08549 2.01941 13.79321 -0.026416 0.016019 -0.052651 5.02141 2.94163 15.49212 0.028399 0.011892 -0.009892 2.48026 6.96971 13.79321 -0.026416 0.016019 -0.052651 0.16227 7.04451 15.16916 0.026063 0.010392 0.046939 0.30393 2.39765 14.43984 0.038403 0.024897 -0.018707 3.76751 2.09422 15.16916 0.026063 0.010392 0.046939 3.90916 7.34794 14.43984 0.038403 0.024897 -0.018707 1.11113 1.18395 19.82764 -0.007043 0.029078 -0.023780 1.26015 6.95125 21.66657 0.010291 -0.031169 0.012898 4.71637 6.13424 19.82764 -0.007043 0.029078 -0.023780 4.86539 2.00095 21.66657 0.010291 -0.031169 0.012898 2.10871 0.08276 20.43413 -0.035836 0.029214 -0.001042 2.14414 8.19893 21.49931 0.037255 -0.003559 0.023087 5.71394 5.03306 20.43413 -0.035836 0.029214 -0.001042 5.74937 3.24864 21.49931 0.037255 -0.003559 0.023087 0.98137 4.91078 20.54605 -0.006190 0.010377 0.021010 1.05521 3.28634 21.76933 -0.122391 -0.104216 -0.081325 4.58660 -0.03951 20.54605 -0.006190 0.010377 0.021010 4.66045 8.23663 21.76933 -0.122391 -0.104216 -0.081325 1.95381 6.07115 19.99321 0.018780 0.011761 -0.032343 1.82926 1.97745 21.68125 -0.018531 -0.012442 0.002583 5.55905 1.12086 19.99321 0.018780 0.011761 -0.032343 5.43450 6.92775 21.68125 -0.018531 -0.012442 0.002583 2.68778 5.58491 23.43023 0.014308 0.022116 0.014973 2.47255 3.11002 18.92868 -0.045668 0.012499 -0.044499 6.29302 0.63461 23.43023 0.014308 0.022116 0.014973 6.07778 8.06032 18.92868 -0.045668 0.012499 -0.044499 0.07020 -0.51209 23.81695 -0.008636 0.002127 0.028764 0.48079 7.92917 18.91916 -0.027582 0.019741 0.031892 3.67543 4.43821 23.81695 -0.008636 0.002127 0.028764 4.08603 2.97887 18.91916 -0.027582 0.019741 0.031892 ----------------------------------------------------------------------------------- total drift: -0.008876 -0.007763 -0.003527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7047603639 eV energy without entropy= -504.7047508208 energy(sigma->0) = -504.70475559 d Force = 0.5001827E-02[ 0.432E-02, 0.568E-02] d Energy = 0.5012477E-02-0.106E-04 d Force = 0.5010942E+01[ 0.503E+01, 0.499E+01] d Ewald = 0.5010942E+01 0.485E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005012 1 .order -0.005002 -0.005683 -0.004320 (g-gl).g = 0.309E-01 g.g = 0.312E-01 gl.gl = 0.267E-01 g(Force) = 0.312E-01 g(Stress)= 0.000E+00 ortho = 0.957E-04 gamma = 1.15724 trial = 0.18180 opt step = 0.72718 (harmonic = 0.75812) maximal distance =0.01305633 next E = -504.711598 (d E = -0.01185) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1514782E-01 (-0.1230307E+01) number of electron 319.9999994 magnetization augmentation part 24.2913942 magnetization free energy = -0.499376486730E+03 energy without entropy= -0.499376481520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2240649E-01 (-0.2659871E-01) number of electron 319.9999994 magnetization augmentation part 24.2949784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.499398893223E+03 energy without entropy= -0.499398890680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1522697E-02 (-0.6076118E-03) number of electron 319.9999994 magnetization augmentation part 24.2940570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 0.9547 1.6920 free energy = -0.499397370526E+03 energy without entropy= -0.499397368897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2643443E-03 (-0.3658423E-03) number of electron 319.9999994 magnetization augmentation part 24.2945045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.1465 0.9404 0.9404 free energy = -0.499397106181E+03 energy without entropy= -0.499397105386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1016648E-04 (-0.5929310E-04) number of electron 319.9999994 magnetization augmentation part 24.2940153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.3745 1.0535 1.0535 0.8387 free energy = -0.499397116348E+03 energy without entropy= -0.499397115748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1437889E-04 (-0.1110434E-04) number of electron 319.9999994 magnetization augmentation part 24.2940817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.4396 1.2121 1.2121 0.9396 0.9396 free energy = -0.499397130727E+03 energy without entropy= -0.499397130230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2417790E-05 (-0.8155098E-06) number of electron 319.9999994 magnetization augmentation part 24.2940817 magnetization free energy = -0.499397133145E+03 energy without entropy= -0.499397132719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6047 2 -41.6047 3 -44.6428 4 -44.6428 5-100.0956 6 -95.9906 7-100.0956 8 -95.9906 9 -79.8846 10 -75.6351 11 -79.8846 12 -75.6351 13 -80.1876 14 -75.2827 15 -80.1876 16 -75.2827 17 -79.4109 18 -76.1219 19 -79.4109 20 -76.1219 21 -79.7630 22 -75.9027 23 -79.7630 24 -75.9027 25 -78.5411 26 -77.0340 27 -78.5411 28 -77.0340 29 -78.3558 30 -76.6298 31 -78.3558 32 -76.6298 33 -77.4896 34 -77.2620 35 -77.4896 36 -77.2620 37 -80.8011 38 -80.7523 39 -80.8011 40 -80.7523 41 -80.6900 42 -80.7361 43 -80.6900 44 -80.7361 45 -81.6983 46 -79.9425 47 -81.6983 48 -79.9425 49 -42.4635 50 -39.3356 51 -42.4635 52 -39.3356 53 -42.3604 54 -40.4449 55 -42.3604 56 -40.4449 57 -42.2876 58 -39.8705 59 -42.2876 60 -39.8705 61 -41.7532 62 -39.7257 63 -41.7532 64 -39.7257 65 -41.3275 66 -39.7109 67 -41.3275 68 -39.7109 69 -39.9047 70 -40.9837 71 -39.9047 72 -40.9837 73 -43.7937 74 -44.2457 75 -43.7937 76 -44.2457 77 -44.1225 78 -44.0748 79 -44.1225 80 -44.0748 81 -43.9445 82 -44.4485 83 -43.9445 84 -44.4485 85 -43.5002 86 -44.1319 87 -43.5002 88 -44.1319 89 -45.5593 90 -43.2771 91 -45.5593 92 -43.2771 93 -45.5176 94 -43.2762 95 -45.5176 96 -43.2762 E-fermi : -1.7230 XC(G=0): -4.2406 alpha+bet : -3.1374 Fermi energy: -1.7230093954 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5374 2.00000 2 -28.5192 2.00000 3 -26.4154 2.00000 4 -26.4057 2.00000 5 -25.7589 2.00000 6 -25.6590 2.00000 7 -25.5645 2.00000 8 -25.4903 2.00000 9 -25.4858 2.00000 10 -25.2666 2.00000 11 -25.1153 2.00000 12 -25.0935 2.00000 13 -24.6463 2.00000 14 -24.6352 2.00000 15 -24.4049 2.00000 16 -24.3897 2.00000 17 -24.3797 2.00000 18 -24.3677 2.00000 19 -24.3297 2.00000 20 -24.3210 2.00000 21 -24.1604 2.00000 22 -24.0574 2.00000 23 -23.3079 2.00000 24 -23.2863 2.00000 25 -23.0877 2.00000 26 -23.0873 2.00000 27 -22.1038 2.00000 28 -22.1021 2.00000 29 -21.8056 2.00000 30 -21.7999 2.00000 31 -21.5679 2.00000 32 -21.4861 2.00000 33 -21.2934 2.00000 34 -21.1876 2.00000 35 -20.3393 2.00000 36 -20.2930 2.00000 37 -20.2436 2.00000 38 -20.2060 2.00000 39 -20.0489 2.00000 40 -19.9711 2.00000 41 -14.8667 2.00000 42 -14.4639 2.00000 43 -14.2631 2.00000 44 -14.2419 2.00000 45 -13.8912 2.00000 46 -13.7761 2.00000 47 -13.4896 2.00000 48 -13.2034 2.00000 49 -13.0025 2.00000 50 -12.9369 2.00000 51 -12.9146 2.00000 52 -12.8488 2.00000 53 -12.6971 2.00000 54 -12.6034 2.00000 55 -12.1160 2.00000 56 -11.8991 2.00000 57 -11.7550 2.00000 58 -11.6271 2.00000 59 -11.5735 2.00000 60 -11.3622 2.00000 61 -11.3075 2.00000 62 -11.2222 2.00000 63 -10.9928 2.00000 64 -10.8105 2.00000 65 -10.8057 2.00000 66 -10.7842 2.00000 67 -10.6769 2.00000 68 -10.6707 2.00000 69 -10.6111 2.00000 70 -10.5022 2.00000 71 -10.4480 2.00000 72 -10.2253 2.00000 73 -10.1614 2.00000 74 -10.0559 2.00000 75 -10.0546 2.00000 76 -10.0174 2.00000 77 -9.9501 2.00000 78 -9.7921 2.00000 79 -9.7898 2.00000 80 -9.7396 2.00000 81 -9.7077 2.00000 82 -9.6459 2.00000 83 -9.5826 2.00000 84 -9.4368 2.00000 85 -9.1581 2.00000 86 -8.8980 2.00000 87 -8.7145 2.00000 88 -8.6918 2.00000 89 -8.5364 2.00000 90 -8.4845 2.00000 91 -8.4844 2.00000 92 -8.4108 2.00000 93 -8.4076 2.00000 94 -8.3580 2.00000 95 -8.2051 2.00000 96 -8.1502 2.00000 97 -8.1065 2.00000 98 -8.0360 2.00000 99 -7.9893 2.00000 100 -7.9786 2.00000 101 -7.9588 2.00000 102 -7.9306 2.00000 103 -7.8874 2.00000 104 -7.8566 2.00000 105 -7.8339 2.00000 106 -7.7958 2.00000 107 -7.7628 2.00000 108 -7.7421 2.00000 109 -7.7377 2.00000 110 -7.6336 2.00000 111 -7.5659 2.00000 112 -7.4840 2.00000 113 -7.4289 2.00000 114 -7.2791 2.00000 115 -7.0842 2.00000 116 -6.8906 2.00000 117 -6.8123 2.00000 118 -6.7501 2.00000 119 -6.7500 2.00000 120 -6.7145 2.00000 121 -6.7038 2.00000 122 -6.6717 2.00000 123 -6.4549 2.00000 124 -6.4348 2.00000 125 -6.3279 2.00000 126 -6.2992 2.00000 127 -6.2228 2.00000 128 -6.2203 2.00000 129 -6.1783 2.00000 130 -6.0367 2.00000 131 -6.0047 2.00000 132 -5.9763 2.00000 133 -5.3835 2.00000 134 -5.2896 2.00000 135 -5.2739 2.00000 136 -5.1592 2.00000 137 -4.9716 2.00000 138 -4.9178 2.00000 139 -4.8051 2.00000 140 -4.7193 2.00000 141 -4.4760 2.00000 142 -4.4524 2.00000 143 -4.3740 2.00000 144 -4.2393 2.00000 145 -4.2279 2.00000 146 -4.1073 2.00000 147 -3.8984 2.00000 148 -3.8688 2.00000 149 -3.7734 2.00000 150 -3.7498 2.00000 151 -3.6619 2.00000 152 -3.6330 2.00000 153 -3.5318 2.00000 154 -3.4009 2.00000 155 -2.4136 2.00000 156 -2.3559 2.00000 157 -2.2243 2.00000 158 -2.1166 2.00000 159 -1.9137 2.00000 160 -1.8863 2.00000 161 -1.5646 0.00001 162 -0.3726 0.00000 163 -0.0218 0.00000 164 0.3342 0.00000 165 0.9724 0.00000 166 1.2043 0.00000 167 1.4466 0.00000 168 1.8332 0.00000 169 1.9309 0.00000 170 1.9566 0.00000 171 1.9717 0.00000 172 2.1786 0.00000 173 2.4373 0.00000 174 2.5378 0.00000 175 2.6762 0.00000 176 2.7273 0.00000 177 2.8226 0.00000 178 2.9371 0.00000 179 2.9636 0.00000 180 2.9651 0.00000 181 2.9829 0.00000 182 3.1148 0.00000 183 3.1285 0.00000 184 3.2563 0.00000 185 3.2774 0.00000 186 3.4889 0.00000 187 3.5346 0.00000 188 3.7415 0.00000 189 3.7750 0.00000 190 3.7778 0.00000 191 3.8197 0.00000 192 3.9305 0.00000 193 4.0936 0.00000 194 4.1398 0.00000 195 4.1712 0.00000 196 4.2130 0.00000 197 4.3188 0.00000 198 4.4476 0.00000 199 4.5015 0.00000 200 4.6028 0.00000 201 4.6936 0.00000 202 4.8701 0.00000 203 4.9124 0.00000 204 5.0246 0.00000 205 5.1523 0.00000 206 5.2155 0.00000 207 5.2544 0.00000 208 5.2769 0.00000 209 5.3111 0.00000 210 5.3603 0.00000 211 5.4320 0.00000 212 5.4519 0.00000 213 5.5292 0.00000 214 5.5803 0.00000 215 5.6540 0.00000 216 5.6616 0.00000 217 5.7318 0.00000 218 5.7825 0.00000 219 5.8045 0.00000 220 5.8706 0.00000 221 5.9097 0.00000 222 5.9751 0.00000 223 5.9831 0.00000 224 6.1312 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5306 2.00000 2 -28.5215 2.00000 3 -26.4125 2.00000 4 -26.4077 2.00000 5 -25.7399 2.00000 6 -25.6925 2.00000 7 -25.5449 2.00000 8 -25.5089 2.00000 9 -25.4349 2.00000 10 -25.3251 2.00000 11 -25.1188 2.00000 12 -25.1077 2.00000 13 -24.7092 2.00000 14 -24.6931 2.00000 15 -24.4309 2.00000 16 -24.4169 2.00000 17 -24.3833 2.00000 18 -24.3723 2.00000 19 -24.2318 2.00000 20 -24.2020 2.00000 21 -24.1346 2.00000 22 -24.0595 2.00000 23 -23.3032 2.00000 24 -23.2922 2.00000 25 -23.0881 2.00000 26 -23.0879 2.00000 27 -22.1000 2.00000 28 -22.0987 2.00000 29 -21.8327 2.00000 30 -21.8324 2.00000 31 -21.5263 2.00000 32 -21.4840 2.00000 33 -21.2583 2.00000 34 -21.2088 2.00000 35 -20.3197 2.00000 36 -20.2944 2.00000 37 -20.2522 2.00000 38 -20.2350 2.00000 39 -20.0224 2.00000 40 -19.9840 2.00000 41 -14.8456 2.00000 42 -14.6679 2.00000 43 -14.2589 2.00000 44 -14.2476 2.00000 45 -13.9062 2.00000 46 -13.8278 2.00000 47 -13.3505 2.00000 48 -13.3319 2.00000 49 -13.1204 2.00000 50 -13.0472 2.00000 51 -12.8555 2.00000 52 -12.8383 2.00000 53 -12.6733 2.00000 54 -12.5505 2.00000 55 -12.0151 2.00000 56 -11.9516 2.00000 57 -11.5984 2.00000 58 -11.5145 2.00000 59 -11.4811 2.00000 60 -11.3164 2.00000 61 -11.2507 2.00000 62 -11.2085 2.00000 63 -10.9572 2.00000 64 -10.8341 2.00000 65 -10.8089 2.00000 66 -10.7557 2.00000 67 -10.7113 2.00000 68 -10.6636 2.00000 69 -10.6303 2.00000 70 -10.5461 2.00000 71 -10.3171 2.00000 72 -10.2162 2.00000 73 -10.1333 2.00000 74 -10.0705 2.00000 75 -10.0518 2.00000 76 -9.9990 2.00000 77 -9.9636 2.00000 78 -9.9395 2.00000 79 -9.7366 2.00000 80 -9.7346 2.00000 81 -9.7107 2.00000 82 -9.6261 2.00000 83 -9.5322 2.00000 84 -9.4274 2.00000 85 -9.0915 2.00000 86 -8.8886 2.00000 87 -8.8079 2.00000 88 -8.7449 2.00000 89 -8.5674 2.00000 90 -8.5404 2.00000 91 -8.4402 2.00000 92 -8.4256 2.00000 93 -8.3403 2.00000 94 -8.3086 2.00000 95 -8.2084 2.00000 96 -8.1410 2.00000 97 -8.0857 2.00000 98 -8.0762 2.00000 99 -8.0636 2.00000 100 -8.0381 2.00000 101 -8.0379 2.00000 102 -7.9979 2.00000 103 -7.9471 2.00000 104 -7.8721 2.00000 105 -7.8214 2.00000 106 -7.7778 2.00000 107 -7.7173 2.00000 108 -7.6940 2.00000 109 -7.6595 2.00000 110 -7.5987 2.00000 111 -7.5844 2.00000 112 -7.4851 2.00000 113 -7.4352 2.00000 114 -7.4216 2.00000 115 -7.0240 2.00000 116 -6.9802 2.00000 117 -6.8208 2.00000 118 -6.7991 2.00000 119 -6.7545 2.00000 120 -6.7424 2.00000 121 -6.6436 2.00000 122 -6.5874 2.00000 123 -6.4135 2.00000 124 -6.3743 2.00000 125 -6.3345 2.00000 126 -6.3212 2.00000 127 -6.2482 2.00000 128 -6.1999 2.00000 129 -6.1756 2.00000 130 -6.1347 2.00000 131 -6.0943 2.00000 132 -6.0585 2.00000 133 -5.3645 2.00000 134 -5.3239 2.00000 135 -5.2681 2.00000 136 -5.1801 2.00000 137 -4.9516 2.00000 138 -4.9195 2.00000 139 -4.7888 2.00000 140 -4.7510 2.00000 141 -4.4677 2.00000 142 -4.4653 2.00000 143 -4.3200 2.00000 144 -4.2672 2.00000 145 -4.2294 2.00000 146 -4.1822 2.00000 147 -3.9079 2.00000 148 -3.9030 2.00000 149 -3.7385 2.00000 150 -3.7322 2.00000 151 -3.6624 2.00000 152 -3.6584 2.00000 153 -3.4871 2.00000 154 -3.4228 2.00000 155 -2.3856 2.00000 156 -2.3585 2.00000 157 -2.1937 2.00000 158 -2.1403 2.00000 159 -1.9141 2.00000 160 -1.9011 2.00000 161 -1.2112 0.00000 162 -0.4882 0.00000 163 0.3069 0.00000 164 0.3436 0.00000 165 0.7209 0.00000 166 1.0914 0.00000 167 1.5110 0.00000 168 1.5738 0.00000 169 1.7629 0.00000 170 1.8461 0.00000 171 2.1582 0.00000 172 2.2988 0.00000 173 2.4488 0.00000 174 2.4515 0.00000 175 2.5828 0.00000 176 2.6927 0.00000 177 2.7447 0.00000 178 2.9044 0.00000 179 3.0221 0.00000 180 3.0657 0.00000 181 3.1146 0.00000 182 3.1151 0.00000 183 3.2879 0.00000 184 3.3300 0.00000 185 3.3632 0.00000 186 3.4538 0.00000 187 3.5125 0.00000 188 3.7328 0.00000 189 3.7493 0.00000 190 3.8010 0.00000 191 3.8969 0.00000 192 4.0396 0.00000 193 4.1436 0.00000 194 4.2012 0.00000 195 4.2395 0.00000 196 4.3760 0.00000 197 4.4854 0.00000 198 4.5214 0.00000 199 4.5884 0.00000 200 4.6302 0.00000 201 4.7883 0.00000 202 4.8081 0.00000 203 4.8905 0.00000 204 4.9474 0.00000 205 4.9724 0.00000 206 5.0607 0.00000 207 5.1471 0.00000 208 5.1745 0.00000 209 5.2945 0.00000 210 5.4012 0.00000 211 5.4146 0.00000 212 5.4702 0.00000 213 5.5077 0.00000 214 5.5513 0.00000 215 5.6436 0.00000 216 5.6530 0.00000 217 5.7255 0.00000 218 5.7766 0.00000 219 5.8141 0.00000 220 5.8232 0.00000 221 5.8853 0.00000 222 5.9075 0.00000 223 6.0243 0.00000 224 6.0335 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5283 2.00000 2 -28.5283 2.00000 3 -26.4105 2.00000 4 -26.4105 2.00000 5 -25.7033 2.00000 6 -25.7033 2.00000 7 -25.5905 2.00000 8 -25.5905 2.00000 9 -25.2834 2.00000 10 -25.2834 2.00000 11 -25.1452 2.00000 12 -25.1452 2.00000 13 -24.6389 2.00000 14 -24.6389 2.00000 15 -24.3926 2.00000 16 -24.3926 2.00000 17 -24.3788 2.00000 18 -24.3788 2.00000 19 -24.3249 2.00000 20 -24.3249 2.00000 21 -24.1051 2.00000 22 -24.1051 2.00000 23 -23.2974 2.00000 24 -23.2974 2.00000 25 -23.0877 2.00000 26 -23.0877 2.00000 27 -22.1030 2.00000 28 -22.1030 2.00000 29 -21.8039 2.00000 30 -21.8039 2.00000 31 -21.5248 2.00000 32 -21.5248 2.00000 33 -21.2446 2.00000 34 -21.2446 2.00000 35 -20.3128 2.00000 36 -20.3128 2.00000 37 -20.2242 2.00000 38 -20.2242 2.00000 39 -20.0106 2.00000 40 -20.0106 2.00000 41 -14.7185 2.00000 42 -14.7185 2.00000 43 -14.2539 2.00000 44 -14.2539 2.00000 45 -13.6617 2.00000 46 -13.6617 2.00000 47 -13.4669 2.00000 48 -13.4669 2.00000 49 -12.9768 2.00000 50 -12.9768 2.00000 51 -12.8766 2.00000 52 -12.8766 2.00000 53 -12.7072 2.00000 54 -12.7072 2.00000 55 -11.9439 2.00000 56 -11.9439 2.00000 57 -11.6301 2.00000 58 -11.6301 2.00000 59 -11.5034 2.00000 60 -11.5034 2.00000 61 -11.2981 2.00000 62 -11.2981 2.00000 63 -10.8814 2.00000 64 -10.8814 2.00000 65 -10.7611 2.00000 66 -10.7611 2.00000 67 -10.7339 2.00000 68 -10.7339 2.00000 69 -10.6374 2.00000 70 -10.6374 2.00000 71 -10.2919 2.00000 72 -10.2919 2.00000 73 -10.0849 2.00000 74 -10.0849 2.00000 75 -9.9971 2.00000 76 -9.9971 2.00000 77 -9.8629 2.00000 78 -9.8629 2.00000 79 -9.7859 2.00000 80 -9.7859 2.00000 81 -9.6733 2.00000 82 -9.6733 2.00000 83 -9.5409 2.00000 84 -9.5409 2.00000 85 -8.9589 2.00000 86 -8.9589 2.00000 87 -8.7173 2.00000 88 -8.7173 2.00000 89 -8.5306 2.00000 90 -8.5306 2.00000 91 -8.4599 2.00000 92 -8.4599 2.00000 93 -8.3896 2.00000 94 -8.3896 2.00000 95 -8.1643 2.00000 96 -8.1643 2.00000 97 -8.0713 2.00000 98 -8.0713 2.00000 99 -8.0392 2.00000 100 -8.0392 2.00000 101 -7.9540 2.00000 102 -7.9540 2.00000 103 -7.8684 2.00000 104 -7.8684 2.00000 105 -7.7847 2.00000 106 -7.7847 2.00000 107 -7.7406 2.00000 108 -7.7406 2.00000 109 -7.5918 2.00000 110 -7.5918 2.00000 111 -7.5209 2.00000 112 -7.5209 2.00000 113 -7.4175 2.00000 114 -7.4175 2.00000 115 -7.0426 2.00000 116 -7.0426 2.00000 117 -6.8189 2.00000 118 -6.8189 2.00000 119 -6.7618 2.00000 120 -6.7618 2.00000 121 -6.6447 2.00000 122 -6.6447 2.00000 123 -6.3986 2.00000 124 -6.3986 2.00000 125 -6.3092 2.00000 126 -6.3092 2.00000 127 -6.2042 2.00000 128 -6.2042 2.00000 129 -6.1066 2.00000 130 -6.1066 2.00000 131 -6.0165 2.00000 132 -6.0165 2.00000 133 -5.3170 2.00000 134 -5.3170 2.00000 135 -5.2022 2.00000 136 -5.2022 2.00000 137 -4.9590 2.00000 138 -4.9590 2.00000 139 -4.7578 2.00000 140 -4.7578 2.00000 141 -4.4507 2.00000 142 -4.4507 2.00000 143 -4.2855 2.00000 144 -4.2855 2.00000 145 -4.2139 2.00000 146 -4.2139 2.00000 147 -3.8986 2.00000 148 -3.8986 2.00000 149 -3.7332 2.00000 150 -3.7332 2.00000 151 -3.6770 2.00000 152 -3.6770 2.00000 153 -3.4580 2.00000 154 -3.4580 2.00000 155 -2.3766 2.00000 156 -2.3766 2.00000 157 -2.1696 2.00000 158 -2.1696 2.00000 159 -1.9057 2.00000 160 -1.9057 2.00000 161 -1.1461 0.00000 162 -1.1461 0.00000 163 0.3845 0.00000 164 0.3845 0.00000 165 1.1952 0.00000 166 1.1952 0.00000 167 1.5330 0.00000 168 1.5330 0.00000 169 1.8482 0.00000 170 1.8482 0.00000 171 2.0958 0.00000 172 2.0958 0.00000 173 2.4411 0.00000 174 2.4411 0.00000 175 2.6385 0.00000 176 2.6385 0.00000 177 2.8781 0.00000 178 2.8781 0.00000 179 3.0116 0.00000 180 3.0116 0.00000 181 3.0831 0.00000 182 3.0831 0.00000 183 3.2237 0.00000 184 3.2237 0.00000 185 3.3516 0.00000 186 3.3516 0.00000 187 3.5652 0.00000 188 3.5652 0.00000 189 3.7827 0.00000 190 3.7827 0.00000 191 3.9403 0.00000 192 3.9403 0.00000 193 4.2688 0.00000 194 4.2688 0.00000 195 4.4202 0.00000 196 4.4202 0.00000 197 4.5026 0.00000 198 4.5026 0.00000 199 4.6030 0.00000 200 4.6030 0.00000 201 4.7523 0.00000 202 4.7523 0.00000 203 4.9490 0.00000 204 4.9490 0.00000 205 4.9810 0.00000 206 4.9810 0.00000 207 5.1316 0.00000 208 5.1316 0.00000 209 5.1870 0.00000 210 5.1870 0.00000 211 5.4371 0.00000 212 5.4371 0.00000 213 5.5377 0.00000 214 5.5377 0.00000 215 5.5694 0.00000 216 5.5694 0.00000 217 5.6373 0.00000 218 5.6373 0.00000 219 5.7840 0.00000 220 5.7840 0.00000 221 5.8813 0.00000 222 5.8813 0.00000 223 5.9348 0.00000 224 5.9348 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5261 2.00000 2 -28.5259 2.00000 3 -26.4106 2.00000 4 -26.4094 2.00000 5 -25.6912 2.00000 6 -25.6856 2.00000 7 -25.6178 2.00000 8 -25.6070 2.00000 9 -25.2845 2.00000 10 -25.2554 2.00000 11 -25.1974 2.00000 12 -25.1280 2.00000 13 -24.7114 2.00000 14 -24.7086 2.00000 15 -24.4284 2.00000 16 -24.4142 2.00000 17 -24.3781 2.00000 18 -24.3774 2.00000 19 -24.2239 2.00000 20 -24.2133 2.00000 21 -24.1078 2.00000 22 -24.0765 2.00000 23 -23.3041 2.00000 24 -23.2909 2.00000 25 -23.0893 2.00000 26 -23.0874 2.00000 27 -22.1004 2.00000 28 -22.0986 2.00000 29 -21.8398 2.00000 30 -21.8300 2.00000 31 -21.5155 2.00000 32 -21.4807 2.00000 33 -21.2639 2.00000 34 -21.2122 2.00000 35 -20.3183 2.00000 36 -20.2996 2.00000 37 -20.2455 2.00000 38 -20.2395 2.00000 39 -20.0221 2.00000 40 -19.9827 2.00000 41 -14.8047 2.00000 42 -14.7453 2.00000 43 -14.2632 2.00000 44 -14.2452 2.00000 45 -13.7803 2.00000 46 -13.7543 2.00000 47 -13.4359 2.00000 48 -13.4273 2.00000 49 -13.1164 2.00000 50 -13.0755 2.00000 51 -12.8777 2.00000 52 -12.8505 2.00000 53 -12.6644 2.00000 54 -12.5703 2.00000 55 -11.8869 2.00000 56 -11.7926 2.00000 57 -11.6868 2.00000 58 -11.6490 2.00000 59 -11.4316 2.00000 60 -11.3389 2.00000 61 -11.3123 2.00000 62 -11.1248 2.00000 63 -10.9738 2.00000 64 -10.8526 2.00000 65 -10.7898 2.00000 66 -10.7786 2.00000 67 -10.7321 2.00000 68 -10.6783 2.00000 69 -10.6587 2.00000 70 -10.5133 2.00000 71 -10.2506 2.00000 72 -10.2212 2.00000 73 -10.0961 2.00000 74 -10.0920 2.00000 75 -10.0572 2.00000 76 -9.9681 2.00000 77 -9.9613 2.00000 78 -9.9449 2.00000 79 -9.7327 2.00000 80 -9.7070 2.00000 81 -9.7034 2.00000 82 -9.6491 2.00000 83 -9.5167 2.00000 84 -9.5058 2.00000 85 -9.0284 2.00000 86 -8.9876 2.00000 87 -8.8122 2.00000 88 -8.7551 2.00000 89 -8.6132 2.00000 90 -8.5459 2.00000 91 -8.4505 2.00000 92 -8.4392 2.00000 93 -8.3105 2.00000 94 -8.3083 2.00000 95 -8.1817 2.00000 96 -8.1677 2.00000 97 -8.1269 2.00000 98 -8.1215 2.00000 99 -8.0340 2.00000 100 -8.0212 2.00000 101 -7.9920 2.00000 102 -7.9738 2.00000 103 -7.8971 2.00000 104 -7.8653 2.00000 105 -7.8094 2.00000 106 -7.7865 2.00000 107 -7.7010 2.00000 108 -7.6628 2.00000 109 -7.6512 2.00000 110 -7.5872 2.00000 111 -7.5372 2.00000 112 -7.5073 2.00000 113 -7.4133 2.00000 114 -7.3799 2.00000 115 -7.1297 2.00000 116 -6.9825 2.00000 117 -6.9329 2.00000 118 -6.7981 2.00000 119 -6.7740 2.00000 120 -6.6731 2.00000 121 -6.6345 2.00000 122 -6.6279 2.00000 123 -6.4204 2.00000 124 -6.4054 2.00000 125 -6.3569 2.00000 126 -6.2422 2.00000 127 -6.2274 2.00000 128 -6.2121 2.00000 129 -6.1740 2.00000 130 -6.1392 2.00000 131 -6.0796 2.00000 132 -6.0703 2.00000 133 -5.3754 2.00000 134 -5.3079 2.00000 135 -5.2749 2.00000 136 -5.1452 2.00000 137 -4.9629 2.00000 138 -4.8898 2.00000 139 -4.7972 2.00000 140 -4.7876 2.00000 141 -4.5091 2.00000 142 -4.3882 2.00000 143 -4.3415 2.00000 144 -4.2863 2.00000 145 -4.2101 2.00000 146 -4.1850 2.00000 147 -3.9095 2.00000 148 -3.8946 2.00000 149 -3.7858 2.00000 150 -3.6966 2.00000 151 -3.6731 2.00000 152 -3.6706 2.00000 153 -3.4647 2.00000 154 -3.4245 2.00000 155 -2.3957 2.00000 156 -2.3588 2.00000 157 -2.2040 2.00000 158 -2.1239 2.00000 159 -1.9140 2.00000 160 -1.8966 2.00000 161 -0.9435 0.00000 162 -0.7944 0.00000 163 0.1859 0.00000 164 0.2300 0.00000 165 0.8773 0.00000 166 1.0690 0.00000 167 1.5703 0.00000 168 1.6323 0.00000 169 1.9934 0.00000 170 2.0417 0.00000 171 2.0632 0.00000 172 2.2270 0.00000 173 2.4692 0.00000 174 2.5273 0.00000 175 2.6079 0.00000 176 2.6689 0.00000 177 2.8364 0.00000 178 2.8729 0.00000 179 2.9620 0.00000 180 3.0932 0.00000 181 3.1346 0.00000 182 3.1458 0.00000 183 3.1855 0.00000 184 3.2331 0.00000 185 3.3095 0.00000 186 3.3904 0.00000 187 3.6296 0.00000 188 3.6441 0.00000 189 3.6847 0.00000 190 3.7336 0.00000 191 3.8527 0.00000 192 3.8771 0.00000 193 4.1505 0.00000 194 4.1586 0.00000 195 4.3266 0.00000 196 4.3673 0.00000 197 4.4630 0.00000 198 4.4671 0.00000 199 4.6472 0.00000 200 4.6825 0.00000 201 4.8059 0.00000 202 4.8386 0.00000 203 4.8624 0.00000 204 4.9559 0.00000 205 5.0020 0.00000 206 5.0033 0.00000 207 5.0751 0.00000 208 5.1779 0.00000 209 5.2433 0.00000 210 5.3803 0.00000 211 5.4078 0.00000 212 5.4731 0.00000 213 5.5401 0.00000 214 5.5831 0.00000 215 5.6404 0.00000 216 5.6530 0.00000 217 5.6915 0.00000 218 5.7158 0.00000 219 5.7598 0.00000 220 5.8043 0.00000 221 5.8517 0.00000 222 5.8639 0.00000 223 5.9615 0.00000 224 6.0211 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.684 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.684 30.967 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.912 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.012 -0.000 6.913 0.001 -0.001 10.348 0.002 -0.001 -0.005 -0.001 0.001 6.911 -0.002 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.026 -0.001 10.348 0.002 -0.002 14.569 0.003 -0.003 -0.010 -0.002 0.002 10.345 -0.003 0.003 14.563 -0.001 -0.002 -0.002 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.045 0.014 -0.002 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.014 -0.001 0.006 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.006 0.021 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.007 0.014 0.004 0.003 0.013 -0.013 0.001 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289204 Edisp (eV): -5.31417 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78700.26784 79019.74733-85583.03629 -364.89043 387.62322 285.33886 Hartree 83446.55068 83760.67505-77813.19234 -177.78709 191.69680 176.89303 E(xc) -1470.57625 -1470.23197 -1473.91489 -0.88611 0.98284 0.71759 Local ************************159027.24178 505.32485 -542.75930 -442.89135 n-local -843.01210 -835.85101 -856.67519 -3.04144 1.30974 0.75098 augment 206.46997 209.28684 220.21682 2.40992 -2.37971 -1.13968 Kinetic 6058.57955 6086.08768 6269.65116 39.68722 -36.41852 -20.20790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71291 -6.43407 -5.79544 0.08310 -0.15634 -0.01467 ------------------------------------------------------------------------------------- Total 3.48008 0.92087 -2.76575 0.90003 -0.10127 -0.55316 in kB 3.00401 0.79490 -2.38740 0.77691 -0.08742 -0.47749 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.347E+01 0.302E+01 0.145E+03 -.293E+01 -.248E+01 -.147E+03 -.537E+00 -.575E+00 0.156E+01 0.271E-04 0.186E-03 -.407E-02 0.347E+01 0.302E+01 0.145E+03 -.293E+01 -.248E+01 -.147E+03 -.537E+00 -.575E+00 0.156E+01 0.271E-04 0.186E-03 -.407E-02 0.187E-01 0.748E+00 -.277E+03 -.212E+00 -.129E+01 0.276E+03 0.193E+00 0.573E+00 0.103E+01 0.198E-03 0.183E-03 -.247E-02 0.187E-01 0.748E+00 -.277E+03 -.212E+00 -.129E+01 0.276E+03 0.193E+00 0.573E+00 0.103E+01 0.198E-03 0.183E-03 -.247E-02 -.116E+02 -.816E+01 -.289E+03 0.997E+01 0.957E+01 0.283E+03 0.158E+01 -.131E+01 0.578E+01 -.285E-03 -.904E-03 -.640E-02 0.578E+01 0.339E+01 0.991E+03 -.702E+01 -.619E+01 -.997E+03 0.113E+01 0.291E+01 0.621E+01 0.225E-02 0.150E-02 -.936E-02 -.116E+02 -.816E+01 -.289E+03 0.997E+01 0.957E+01 0.283E+03 0.158E+01 -.131E+01 0.578E+01 -.284E-03 -.904E-03 -.640E-02 0.578E+01 0.339E+01 0.991E+03 -.702E+01 -.619E+01 -.997E+03 0.113E+01 0.291E+01 0.621E+01 0.225E-02 0.150E-02 -.936E-02 -.188E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.283E-03 -.654E-03 -.473E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.183E+02 -.128E-02 -.808E-03 -.831E-02 -.188E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.283E-03 -.654E-03 -.473E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.183E+02 -.128E-02 -.808E-03 -.831E-02 -.227E+02 -.897E+02 -.853E+03 0.256E+02 0.101E+03 0.883E+03 -.292E+01 -.109E+02 -.305E+02 0.107E-02 -.101E-02 -.462E-02 -.159E+02 0.234E+03 0.125E+04 0.191E+02 -.276E+03 -.128E+04 -.324E+01 0.423E+02 0.330E+02 0.177E-02 -.429E-02 -.706E-02 -.227E+02 -.897E+02 -.853E+03 0.256E+02 0.101E+03 0.883E+03 -.292E+01 -.109E+02 -.305E+02 0.107E-02 -.101E-02 -.462E-02 -.159E+02 0.234E+03 0.125E+04 0.191E+02 -.276E+03 -.128E+04 -.324E+01 0.423E+02 0.330E+02 0.177E-02 -.429E-02 -.706E-02 0.129E+02 -.199E+03 0.394E+02 -.166E+02 0.240E+03 -.705E+02 0.372E+01 -.402E+02 0.311E+02 0.383E-03 0.219E-02 -.304E-02 0.612E+02 0.987E+02 0.479E+03 -.663E+02 -.112E+03 -.450E+03 0.506E+01 0.132E+02 -.292E+02 -.144E-02 0.291E-03 -.851E-02 0.129E+02 -.199E+03 0.394E+02 -.166E+02 0.240E+03 -.705E+02 0.372E+01 -.402E+02 0.311E+02 0.383E-03 0.219E-02 -.304E-02 0.612E+02 0.987E+02 0.479E+03 -.663E+02 -.112E+03 -.450E+03 0.506E+01 0.132E+02 -.292E+02 -.144E-02 0.291E-03 -.851E-02 0.174E+03 0.147E+03 -.251E+03 -.208E+03 -.174E+03 0.244E+03 0.342E+02 0.270E+02 0.663E+01 0.258E-02 0.446E-03 -.437E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.340E+02 -.201E+02 0.724E+01 -.158E-02 -.113E-02 -.975E-02 0.174E+03 0.147E+03 -.251E+03 -.208E+03 -.174E+03 0.244E+03 0.342E+02 0.270E+02 0.663E+01 0.258E-02 0.446E-03 -.437E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.340E+02 -.201E+02 0.724E+01 -.158E-02 -.113E-02 -.975E-02 -.777E+01 -.152E+02 0.201E+03 -.646E+01 0.105E+02 -.236E+03 0.142E+02 0.480E+01 0.358E+02 -.219E-02 -.232E-02 -.725E-02 0.149E+02 0.309E+02 0.591E+03 -.586E+01 -.425E+02 -.565E+03 -.904E+01 0.115E+02 -.263E+02 -.719E-04 -.343E-02 -.132E-01 -.777E+01 -.152E+02 0.201E+03 -.646E+01 0.105E+02 -.236E+03 0.142E+02 0.480E+01 0.358E+02 -.219E-02 -.232E-02 -.725E-02 0.149E+02 0.309E+02 0.591E+03 -.586E+01 -.425E+02 -.565E+03 -.904E+01 0.115E+02 -.263E+02 -.720E-04 -.343E-02 -.132E-01 -.400E+02 0.407E+02 0.917E+02 0.774E+02 -.475E+02 -.752E+02 -.374E+02 0.668E+01 -.165E+02 -.259E-02 0.680E-02 -.119E-01 0.468E+02 -.551E+02 0.740E+03 -.705E+02 0.624E+02 -.729E+03 0.236E+02 -.727E+01 -.109E+02 0.172E-02 -.141E-02 -.901E-02 -.400E+02 0.407E+02 0.917E+02 0.774E+02 -.475E+02 -.752E+02 -.374E+02 0.668E+01 -.165E+02 -.259E-02 0.680E-02 -.119E-01 0.468E+02 -.551E+02 0.740E+03 -.705E+02 0.624E+02 -.729E+03 0.236E+02 -.727E+01 -.109E+02 0.172E-02 -.141E-02 -.901E-02 0.571E+02 -.334E+02 0.167E+03 -.778E+02 0.423E+02 -.136E+03 0.206E+02 -.890E+01 -.311E+02 -.206E-03 -.366E-02 -.118E-01 -.584E+02 -.954E+01 0.521E+03 0.447E+02 -.353E+01 -.494E+03 0.138E+02 0.130E+02 -.264E+02 0.263E-02 0.155E-03 -.146E-01 0.571E+02 -.334E+02 0.167E+03 -.778E+02 0.423E+02 -.136E+03 0.206E+02 -.890E+01 -.311E+02 -.206E-03 -.366E-02 -.118E-01 -.584E+02 -.954E+01 0.521E+03 0.447E+02 -.353E+01 -.494E+03 0.138E+02 0.130E+02 -.264E+02 0.263E-02 0.155E-03 -.146E-01 0.341E+01 -.839E+01 -.749E+03 -.209E+02 0.100E+02 0.777E+03 0.176E+02 -.169E+01 -.282E+02 0.118E-02 -.969E-03 -.337E-02 0.288E+02 0.642E+01 -.108E+04 -.479E+02 0.110E+02 0.111E+04 0.190E+02 -.174E+02 -.279E+02 -.153E-02 -.674E-03 -.638E-02 0.341E+01 -.839E+01 -.749E+03 -.209E+02 0.100E+02 0.777E+03 0.176E+02 -.169E+01 -.282E+02 0.118E-02 -.969E-03 -.337E-02 0.288E+02 0.642E+01 -.108E+04 -.479E+02 0.110E+02 0.111E+04 0.190E+02 -.174E+02 -.279E+02 -.153E-02 -.674E-03 -.638E-02 0.219E+01 -.608E+00 -.790E+03 0.133E+02 0.257E+01 0.817E+03 -.155E+02 -.194E+01 -.272E+02 0.183E-02 0.316E-02 -.771E-02 -.319E+02 0.184E+02 -.108E+04 0.582E+02 -.524E+01 0.111E+04 -.263E+02 -.130E+02 -.271E+02 -.375E-02 0.221E-02 -.129E-01 0.219E+01 -.608E+00 -.790E+03 0.133E+02 0.257E+01 0.817E+03 -.155E+02 -.194E+01 -.272E+02 0.183E-02 0.316E-02 -.771E-02 -.319E+02 0.184E+02 -.108E+04 0.582E+02 -.524E+01 0.111E+04 -.263E+02 -.130E+02 -.271E+02 -.375E-02 0.221E-02 -.129E-01 -.324E+02 -.412E+02 -.110E+04 0.578E+02 0.519E+02 0.107E+04 -.255E+02 -.106E+02 0.326E+02 0.198E-02 0.797E-03 -.334E-02 0.642E+01 -.104E+02 -.398E+03 -.508E+01 0.255E+02 0.423E+03 -.149E+01 -.151E+02 -.243E+02 0.412E-02 0.349E-02 -.577E-02 -.324E+02 -.412E+02 -.110E+04 0.578E+02 0.519E+02 0.107E+04 -.255E+02 -.106E+02 0.326E+02 0.198E-02 0.797E-03 -.334E-02 0.642E+01 -.104E+02 -.398E+03 -.508E+01 0.255E+02 0.423E+03 -.149E+01 -.151E+02 -.243E+02 0.412E-02 0.349E-02 -.577E-02 0.114E+02 -.513E+02 -.254E+02 -.133E+02 0.575E+02 0.306E+02 0.193E+01 -.620E+01 -.520E+01 -.310E-04 -.766E-04 -.145E-02 0.164E+01 0.122E+02 0.174E+03 0.553E-01 -.151E+02 -.178E+03 -.171E+01 0.288E+01 0.456E+01 -.121E-03 -.507E-04 -.180E-02 0.114E+02 -.513E+02 -.254E+02 -.133E+02 0.575E+02 0.306E+02 0.193E+01 -.620E+01 -.520E+01 -.310E-04 -.765E-04 -.145E-02 0.164E+01 0.122E+02 0.174E+03 0.553E-01 -.151E+02 -.178E+03 -.171E+01 0.288E+01 0.456E+01 -.121E-03 -.507E-04 -.180E-02 -.505E+02 0.322E+02 -.393E+01 0.568E+02 -.368E+02 0.727E+01 -.621E+01 0.454E+01 -.327E+01 -.161E-03 0.117E-03 -.158E-02 0.410E+02 -.234E+02 0.132E+03 -.465E+02 0.285E+02 -.135E+03 0.541E+01 -.508E+01 0.205E+01 -.699E-04 -.505E-04 -.215E-02 -.505E+02 0.322E+02 -.393E+01 0.568E+02 -.368E+02 0.727E+01 -.621E+01 0.454E+01 -.327E+01 -.161E-03 0.117E-03 -.158E-02 0.410E+02 -.234E+02 0.132E+03 -.465E+02 0.285E+02 -.135E+03 0.541E+01 -.508E+01 0.205E+01 -.699E-04 -.505E-04 -.215E-02 0.553E+02 0.538E+02 0.450E+02 -.614E+02 -.592E+02 -.468E+02 0.616E+01 0.540E+01 0.175E+01 0.233E-04 0.179E-03 -.187E-02 -.361E+02 -.245E+02 0.113E+03 0.425E+02 0.285E+02 -.113E+03 -.622E+01 -.389E+01 -.390E+00 -.873E-04 -.892E-04 -.193E-02 0.553E+02 0.538E+02 0.450E+02 -.614E+02 -.592E+02 -.468E+02 0.616E+01 0.540E+01 0.175E+01 0.233E-04 0.179E-03 -.187E-02 -.361E+02 -.245E+02 0.113E+03 0.425E+02 0.285E+02 -.113E+03 -.622E+01 -.389E+01 -.390E+00 -.873E-04 -.892E-04 -.193E-02 0.270E+02 -.554E+02 0.259E+02 -.302E+02 0.626E+02 -.269E+02 0.311E+01 -.713E+01 0.101E+01 0.139E-03 -.229E-03 -.180E-02 -.956E+01 0.224E+02 0.191E+03 0.102E+02 -.279E+02 -.195E+03 -.682E+00 0.550E+01 0.471E+01 0.191E-03 -.294E-03 -.182E-02 0.270E+02 -.554E+02 0.259E+02 -.302E+02 0.626E+02 -.269E+02 0.311E+01 -.713E+01 0.101E+01 0.139E-03 -.229E-03 -.180E-02 -.956E+01 0.224E+02 0.191E+03 0.102E+02 -.279E+02 -.195E+03 -.682E+00 0.550E+01 0.471E+01 0.191E-03 -.294E-03 -.182E-02 -.673E+02 -.207E+02 0.746E+02 0.745E+02 0.222E+02 -.777E+02 -.721E+01 -.148E+01 0.316E+01 0.783E-04 -.223E-03 -.203E-02 0.835E+00 -.258E+01 0.162E+03 -.425E+01 0.314E+01 -.167E+03 0.340E+01 -.532E+00 0.477E+01 0.167E-04 0.639E-04 -.216E-02 -.673E+02 -.207E+02 0.746E+02 0.745E+02 0.222E+02 -.777E+02 -.721E+01 -.148E+01 0.316E+01 0.783E-04 -.223E-03 -.203E-02 0.835E+00 -.258E+01 0.162E+03 -.425E+01 0.314E+01 -.167E+03 0.340E+01 -.532E+00 0.477E+01 0.167E-04 0.639E-04 -.216E-02 0.300E+02 0.245E+02 0.819E+02 -.321E+02 -.281E+02 -.855E+02 0.214E+01 0.364E+01 0.374E+01 0.309E-04 -.882E-04 -.189E-02 -.602E+02 -.339E+02 0.113E+03 0.671E+02 0.379E+02 -.115E+03 -.688E+01 -.396E+01 0.154E+01 -.203E-03 -.137E-03 -.205E-02 0.300E+02 0.245E+02 0.819E+02 -.321E+02 -.281E+02 -.855E+02 0.214E+01 0.364E+01 0.374E+01 0.309E-04 -.882E-04 -.189E-02 -.602E+02 -.339E+02 0.113E+03 0.671E+02 0.379E+02 -.115E+03 -.688E+01 -.396E+01 0.154E+01 -.203E-03 -.137E-03 -.205E-02 0.381E+01 -.201E+02 -.389E+02 -.505E+01 0.243E+02 0.332E+02 0.126E+01 -.418E+01 0.574E+01 -.220E-03 0.137E-03 -.114E-02 0.166E+02 0.639E+02 -.150E+03 -.170E+02 -.712E+02 0.148E+03 0.465E+00 0.733E+01 0.229E+01 0.110E-03 -.432E-04 -.116E-02 0.381E+01 -.201E+02 -.389E+02 -.505E+01 0.243E+02 0.332E+02 0.126E+01 -.418E+01 0.574E+01 -.220E-03 0.137E-03 -.114E-02 0.166E+02 0.639E+02 -.150E+03 -.170E+02 -.712E+02 0.148E+03 0.465E+00 0.733E+01 0.229E+01 0.110E-03 -.433E-04 -.116E-02 -.495E+02 0.128E+02 -.103E+03 0.557E+02 -.166E+02 0.102E+03 -.620E+01 0.386E+01 0.137E+01 -.179E-03 -.636E-05 -.100E-02 -.489E+02 -.182E+02 -.145E+03 0.551E+02 0.206E+02 0.142E+03 -.610E+01 -.232E+01 0.333E+01 -.213E-04 -.219E-04 -.141E-02 -.495E+02 0.128E+02 -.103E+03 0.557E+02 -.166E+02 0.102E+03 -.620E+01 0.386E+01 0.137E+01 -.179E-03 -.633E-05 -.100E-02 -.489E+02 -.182E+02 -.145E+03 0.551E+02 0.206E+02 0.142E+03 -.610E+01 -.232E+01 0.333E+01 -.213E-04 -.220E-04 -.141E-02 0.446E+02 0.150E+02 -.103E+03 -.504E+02 -.189E+02 0.102E+03 0.578E+01 0.391E+01 0.171E+01 -.839E-05 -.967E-04 -.129E-02 0.585E+02 -.257E+02 -.156E+03 -.654E+02 0.288E+02 0.153E+03 0.685E+01 -.317E+01 0.257E+01 0.137E-03 -.199E-03 -.153E-02 0.446E+02 0.150E+02 -.103E+03 -.504E+02 -.189E+02 0.102E+03 0.578E+01 0.391E+01 0.171E+01 -.842E-05 -.967E-04 -.129E-02 0.585E+02 -.257E+02 -.156E+03 -.654E+02 0.288E+02 0.153E+03 0.685E+01 -.317E+01 0.257E+01 0.137E-03 -.199E-03 -.153E-02 -.424E+01 -.150E+02 -.499E+02 0.539E+01 0.190E+02 0.446E+02 -.116E+01 -.394E+01 0.521E+01 0.235E-03 0.160E-03 -.106E-02 -.712E+01 0.636E+02 -.146E+03 0.664E+01 -.710E+02 0.143E+03 0.463E+00 0.725E+01 0.275E+01 -.278E-03 -.114E-03 -.148E-02 -.424E+01 -.150E+02 -.499E+02 0.539E+01 0.190E+02 0.446E+02 -.116E+01 -.394E+01 0.521E+01 0.235E-03 0.160E-03 -.106E-02 -.712E+01 0.636E+02 -.146E+03 0.664E+01 -.710E+02 0.143E+03 0.463E+00 0.725E+01 0.275E+01 -.278E-03 -.114E-03 -.148E-02 0.675E+02 -.448E+02 -.212E+03 -.743E+02 0.492E+02 0.214E+03 0.681E+01 -.436E+01 -.232E+01 0.487E-05 0.118E-03 -.366E-03 0.375E+02 0.108E+02 -.717E+01 -.440E+02 -.124E+02 0.335E+01 0.657E+01 0.161E+01 0.382E+01 -.295E-03 0.439E-05 -.123E-02 0.675E+02 -.448E+02 -.212E+03 -.743E+02 0.492E+02 0.214E+03 0.681E+01 -.436E+01 -.232E+01 0.488E-05 0.118E-03 -.366E-03 0.375E+02 0.108E+02 -.717E+01 -.440E+02 -.124E+02 0.335E+01 0.657E+01 0.161E+01 0.382E+01 -.295E-03 0.442E-05 -.123E-02 -.187E+02 0.538E+02 -.244E+03 0.206E+02 -.597E+02 0.250E+03 -.185E+01 0.588E+01 -.582E+01 0.298E-03 -.118E-03 -.157E-04 -.325E+02 0.220E+02 -.503E+01 0.388E+02 -.246E+02 0.104E+01 -.628E+01 0.267E+01 0.397E+01 0.191E-03 0.860E-04 -.106E-02 -.187E+02 0.538E+02 -.244E+03 0.206E+02 -.597E+02 0.250E+03 -.185E+01 0.588E+01 -.582E+01 0.298E-03 -.118E-03 -.157E-04 -.325E+02 0.220E+02 -.503E+01 0.388E+02 -.246E+02 0.104E+01 -.628E+01 0.267E+01 0.397E+01 0.191E-03 0.859E-04 -.106E-02 ----------------------------------------------------------------------------------------------- 0.572E+01 0.446E+02 0.146E+03 0.895E-12 -.217E-12 -.471E-11 -.574E+01 -.446E+02 -.145E+03 0.137E-01 -.169E-02 -.431E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25106 -0.10302 15.11485 0.003757 -0.013890 0.037766 3.35418 4.84728 15.11485 0.003757 -0.013890 0.037766 6.98830 9.12083 21.22030 -0.001615 0.020962 -0.008244 3.38307 4.17053 21.22030 -0.001615 0.020962 -0.008244 3.24853 8.18755 19.00382 -0.063638 0.093026 -0.077574 3.80400 1.51831 12.62728 -0.103393 0.115160 0.114956 6.85376 3.23725 19.00382 -0.063638 0.093026 -0.077574 0.19876 6.46861 12.62728 -0.103393 0.115160 0.114956 0.88527 2.45103 18.75746 0.033967 0.001666 0.029981 6.30269 7.39907 12.31388 0.037300 -0.047922 -0.024776 4.49051 7.40133 18.75746 0.033967 0.001666 0.029981 2.69746 2.44878 12.31388 0.037300 -0.047922 -0.024776 3.35873 8.75760 20.46311 -0.004433 -0.002266 -0.000039 3.89362 0.35993 11.77539 -0.006782 -0.032510 -0.019542 6.96397 3.80730 20.46311 -0.004433 -0.002266 -0.000039 0.28839 5.31022 11.77539 -0.006782 -0.032510 -0.019542 3.08718 9.31909 18.11619 0.035984 -0.064481 0.045166 3.56460 1.00239 14.10419 0.016376 -0.004238 -0.101152 6.69242 4.36880 18.11619 0.035984 -0.064481 0.045166 -0.04064 5.95269 14.10419 0.016376 -0.004238 -0.101152 2.09086 7.26387 18.99334 0.007808 -0.017952 -0.004138 5.09897 2.29584 12.69755 0.032528 -0.021193 -0.029645 5.69609 2.31357 18.99334 0.007808 -0.017952 -0.004138 1.49373 7.24613 12.69755 0.032528 -0.021193 -0.029645 1.11925 0.63408 16.52029 -0.051053 0.080405 0.011466 5.40491 8.80384 14.21498 0.047880 -0.078552 -0.020854 4.72448 5.58438 16.52029 -0.051053 0.080405 0.011466 1.79968 3.85355 14.21498 0.047880 -0.078552 -0.020854 1.84941 5.22112 16.64052 0.039218 -0.053572 0.042911 4.86158 4.61823 13.85675 -0.042841 -0.012351 0.010360 5.45465 0.27083 16.64052 0.039218 -0.053572 0.042911 1.25635 9.56852 13.85675 -0.042841 -0.012351 0.010360 0.52662 7.71701 15.88125 -0.071683 -0.042009 -0.069330 6.68687 1.91252 14.63241 0.033281 -0.036228 0.086023 4.13186 2.76671 15.88125 -0.071683 -0.042009 -0.069330 3.08163 6.86281 14.63241 0.033281 -0.036228 0.086023 1.28026 0.59768 20.63504 0.097186 -0.054793 -0.004992 1.31517 7.89295 21.97598 -0.040019 0.026655 0.005459 4.88550 5.54797 20.63504 0.097186 -0.054793 -0.004992 4.92041 2.94265 21.97598 -0.040019 0.026655 0.005459 1.78721 5.46419 20.79177 0.033121 0.016162 0.014089 1.89949 2.89921 22.05544 0.046382 0.104233 -0.011061 5.39245 0.51389 20.79177 0.033121 0.016162 0.014089 5.50472 7.84951 22.05544 0.046382 0.104233 -0.011061 3.48175 5.10693 23.13777 -0.057205 0.049872 -0.000778 3.30757 3.32295 19.41922 -0.134568 -0.046020 -0.071647 7.08698 0.15664 23.13777 -0.057205 0.049872 -0.000778 6.91281 8.27325 19.41922 -0.134568 -0.046020 -0.071647 0.90680 1.34939 17.14677 0.028002 -0.037421 -0.014569 5.72727 8.27347 13.37404 -0.013181 0.027498 0.042344 4.51203 6.29968 17.14677 0.028002 -0.037421 -0.014569 2.12204 3.32317 13.37404 -0.013181 0.027498 0.042344 1.84005 0.11702 16.92249 0.054373 -0.051314 0.048178 4.71359 9.46117 13.94011 -0.040180 0.018877 -0.021148 5.44528 5.06731 16.92249 0.054373 -0.051314 0.048178 1.10836 4.51087 13.94011 -0.040180 0.018877 -0.021148 1.12192 4.60699 16.43364 0.016884 -0.007584 -0.038102 5.71312 5.13700 13.90293 0.063987 0.049852 0.013669 4.72716 9.55728 16.43364 0.016884 -0.007584 -0.038102 2.10788 0.18670 13.90293 0.063987 0.049852 0.013669 1.43951 6.11188 16.50458 -0.004374 0.034122 0.008246 4.96969 3.85325 13.21861 -0.026080 -0.021996 -0.004023 5.04475 1.16159 16.50458 -0.004374 0.034122 0.008246 1.36446 8.80355 13.21861 -0.026080 -0.021996 -0.004023 1.41312 7.89391 15.48865 0.029833 0.021337 -0.009871 6.08844 2.01806 13.79162 -0.033574 0.022868 -0.069347 5.01836 2.94361 15.48865 0.029833 0.021337 -0.009871 2.48321 6.96836 13.79162 -0.033574 0.022868 -0.069347 0.16196 7.03950 15.16746 0.031304 0.031885 0.054333 0.30953 2.39402 14.43336 0.027221 0.022612 -0.017423 3.76719 2.08921 15.16746 0.031304 0.031885 0.054333 3.91476 7.34432 14.43336 0.027221 0.022612 -0.017423 1.11324 1.17791 19.83020 0.008544 0.026692 -0.000558 1.26277 6.95087 21.66810 -0.004020 -0.030658 0.006352 4.71847 6.12820 19.83020 0.008544 0.026692 -0.000558 4.86801 2.00057 21.66810 -0.004020 -0.030658 0.006352 2.11079 0.07807 20.43836 -0.072126 0.064219 0.013706 2.14575 8.19928 21.50727 0.002205 -0.007651 0.038505 5.71602 5.02837 20.43836 -0.072126 0.064219 0.013706 5.75099 3.24899 21.50727 0.002205 -0.007651 0.038505 0.98295 4.91638 20.54504 -0.008196 0.020166 0.027074 1.05335 3.28387 21.72880 -0.101765 -0.108962 -0.057124 4.58819 -0.03391 20.54504 -0.008196 0.020166 0.027074 4.65858 8.23417 21.72880 -0.101765 -0.108962 -0.057124 1.95816 6.07391 19.99355 0.013754 0.032461 -0.052462 1.83277 1.97993 21.69104 -0.006752 -0.116249 -0.037938 5.56339 1.12362 19.99355 0.013754 0.032461 -0.052462 5.43800 6.93022 21.69104 -0.006752 -0.116249 -0.037938 2.68894 5.59185 23.42722 0.053229 -0.003720 0.003427 2.47393 3.10906 18.92905 0.084136 0.049564 0.038274 6.29417 0.64156 23.42722 0.053229 -0.003720 0.003427 6.07916 8.05935 18.92905 0.084136 0.049564 0.038274 0.06309 -0.51037 23.81988 -0.002077 -0.025392 0.059020 0.48300 7.93341 18.91892 0.011296 0.008627 0.015031 3.66832 4.43992 23.81988 -0.002077 -0.025392 0.059020 4.08824 2.98312 18.91892 0.011296 0.008627 0.015031 ----------------------------------------------------------------------------------- total drift: -0.009413 0.000187 0.007320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7112983535 eV energy without entropy= -504.7112979275 energy(sigma->0) = -504.71129814 d Force = 0.6525771E-02[ 0.903E-04, 0.130E-01] d Energy = 0.6537990E-02-0.122E-04 d Force = 0.1532108E+02[ 0.155E+02, 0.151E+02] d Ewald = 0.1532124E+02-0.151E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2353027E-03 (-0.3145289E+00) number of electron 319.9999995 magnetization augmentation part 24.2894446 magnetization free energy = -0.499397366030E+03 energy without entropy= -0.499397365613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5785139E-02 (-0.6618807E-02) number of electron 319.9999995 magnetization augmentation part 24.2903604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 0.9649 free energy = -0.499403151168E+03 energy without entropy= -0.499403150864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4135633E-03 (-0.1329819E-03) number of electron 319.9999995 magnetization augmentation part 24.2909647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 0.9630 1.9105 free energy = -0.499402737605E+03 energy without entropy= -0.499402737361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4688937E-04 (-0.1273720E-03) number of electron 319.9999995 magnetization augmentation part 24.2913143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.0910 0.9551 0.9551 free energy = -0.499402690716E+03 energy without entropy= -0.499402690546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1394516E-04 (-0.2695718E-04) number of electron 319.9999995 magnetization augmentation part 24.2911846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.3429 1.0621 1.0621 0.8257 free energy = -0.499402676771E+03 energy without entropy= -0.499402676622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5701550E-05 (-0.4499351E-05) number of electron 319.9999995 magnetization augmentation part 24.2911846 magnetization free energy = -0.499402682472E+03 energy without entropy= -0.499402682341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6162 2 -41.6162 3 -44.6339 4 -44.6339 5-100.0996 6 -96.0010 7-100.0996 8 -96.0010 9 -79.8843 10 -75.6543 11 -79.8843 12 -75.6543 13 -80.1935 14 -75.2839 15 -80.1935 16 -75.2839 17 -79.4253 18 -76.1420 19 -79.4253 20 -76.1420 21 -79.7625 22 -75.9066 23 -79.7625 24 -75.9066 25 -78.5490 26 -77.0510 27 -78.5490 28 -77.0510 29 -78.3596 30 -76.6349 31 -78.3596 32 -76.6349 33 -77.4989 34 -77.2664 35 -77.4989 36 -77.2664 37 -80.8044 38 -80.7431 39 -80.8044 40 -80.7431 41 -80.6858 42 -80.7079 43 -80.6858 44 -80.7079 45 -81.6871 46 -79.9393 47 -81.6871 48 -79.9393 49 -42.4793 50 -39.3553 51 -42.4793 52 -39.3553 53 -42.3571 54 -40.4510 55 -42.3571 56 -40.4510 57 -42.2832 58 -39.8668 59 -42.2832 60 -39.8668 61 -41.7448 62 -39.7273 63 -41.7448 64 -39.7273 65 -41.3264 66 -39.7093 67 -41.3264 68 -39.7093 69 -39.9231 70 -40.9802 71 -39.9231 72 -40.9802 73 -43.7913 74 -44.2274 75 -43.7913 76 -44.2274 77 -44.1468 78 -44.0662 79 -44.1468 80 -44.0662 81 -43.9458 82 -44.3876 83 -43.9458 84 -44.3876 85 -43.4899 86 -44.1030 87 -43.4899 88 -44.1030 89 -45.5583 90 -43.2889 91 -45.5583 92 -43.2889 93 -45.4961 94 -43.2750 95 -45.4961 96 -43.2750 E-fermi : -1.7200 XC(G=0): -4.2501 alpha+bet : -3.1374 Fermi energy: -1.7200459111 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5441 2.00000 2 -28.5260 2.00000 3 -26.4040 2.00000 4 -26.3944 2.00000 5 -25.7481 2.00000 6 -25.6477 2.00000 7 -25.5516 2.00000 8 -25.4783 2.00000 9 -25.4757 2.00000 10 -25.2574 2.00000 11 -25.1054 2.00000 12 -25.0807 2.00000 13 -24.6513 2.00000 14 -24.6406 2.00000 15 -24.4037 2.00000 16 -24.4031 2.00000 17 -24.3813 2.00000 18 -24.3803 2.00000 19 -24.3385 2.00000 20 -24.3308 2.00000 21 -24.1661 2.00000 22 -24.0592 2.00000 23 -23.3138 2.00000 24 -23.2926 2.00000 25 -23.0867 2.00000 26 -23.0865 2.00000 27 -22.1106 2.00000 28 -22.1092 2.00000 29 -21.8061 2.00000 30 -21.7999 2.00000 31 -21.5811 2.00000 32 -21.4988 2.00000 33 -21.2942 2.00000 34 -21.1863 2.00000 35 -20.3462 2.00000 36 -20.2919 2.00000 37 -20.2568 2.00000 38 -20.2221 2.00000 39 -20.0653 2.00000 40 -19.9905 2.00000 41 -14.8684 2.00000 42 -14.4660 2.00000 43 -14.2528 2.00000 44 -14.2310 2.00000 45 -13.8884 2.00000 46 -13.7730 2.00000 47 -13.4885 2.00000 48 -13.1817 2.00000 49 -12.9891 2.00000 50 -12.9167 2.00000 51 -12.9062 2.00000 52 -12.8493 2.00000 53 -12.6801 2.00000 54 -12.5868 2.00000 55 -12.1151 2.00000 56 -11.9018 2.00000 57 -11.7587 2.00000 58 -11.6304 2.00000 59 -11.5740 2.00000 60 -11.3548 2.00000 61 -11.2992 2.00000 62 -11.2249 2.00000 63 -10.9954 2.00000 64 -10.8152 2.00000 65 -10.8000 2.00000 66 -10.7805 2.00000 67 -10.6781 2.00000 68 -10.6722 2.00000 69 -10.6132 2.00000 70 -10.4984 2.00000 71 -10.4459 2.00000 72 -10.2216 2.00000 73 -10.1577 2.00000 74 -10.0523 2.00000 75 -10.0518 2.00000 76 -10.0237 2.00000 77 -9.9566 2.00000 78 -9.7871 2.00000 79 -9.7866 2.00000 80 -9.7523 2.00000 81 -9.7155 2.00000 82 -9.6406 2.00000 83 -9.5907 2.00000 84 -9.4425 2.00000 85 -9.1608 2.00000 86 -8.8989 2.00000 87 -8.7154 2.00000 88 -8.6980 2.00000 89 -8.5318 2.00000 90 -8.4902 2.00000 91 -8.4873 2.00000 92 -8.4059 2.00000 93 -8.4027 2.00000 94 -8.3557 2.00000 95 -8.2091 2.00000 96 -8.1510 2.00000 97 -8.1119 2.00000 98 -8.0426 2.00000 99 -7.9929 2.00000 100 -7.9792 2.00000 101 -7.9475 2.00000 102 -7.9279 2.00000 103 -7.8923 2.00000 104 -7.8623 2.00000 105 -7.8308 2.00000 106 -7.7932 2.00000 107 -7.7729 2.00000 108 -7.7467 2.00000 109 -7.7411 2.00000 110 -7.6182 2.00000 111 -7.5504 2.00000 112 -7.4895 2.00000 113 -7.4378 2.00000 114 -7.2911 2.00000 115 -7.0940 2.00000 116 -6.9007 2.00000 117 -6.8091 2.00000 118 -6.7568 2.00000 119 -6.7513 2.00000 120 -6.7190 2.00000 121 -6.7131 2.00000 122 -6.6784 2.00000 123 -6.4635 2.00000 124 -6.4420 2.00000 125 -6.3344 2.00000 126 -6.3062 2.00000 127 -6.2330 2.00000 128 -6.2273 2.00000 129 -6.1863 2.00000 130 -6.0423 2.00000 131 -6.0116 2.00000 132 -5.9840 2.00000 133 -5.3905 2.00000 134 -5.2953 2.00000 135 -5.2827 2.00000 136 -5.1686 2.00000 137 -4.9784 2.00000 138 -4.9249 2.00000 139 -4.8144 2.00000 140 -4.7279 2.00000 141 -4.4856 2.00000 142 -4.4643 2.00000 143 -4.3884 2.00000 144 -4.2507 2.00000 145 -4.2391 2.00000 146 -4.1214 2.00000 147 -3.9078 2.00000 148 -3.8795 2.00000 149 -3.7788 2.00000 150 -3.7631 2.00000 151 -3.6692 2.00000 152 -3.6460 2.00000 153 -3.5379 2.00000 154 -3.4072 2.00000 155 -2.4260 2.00000 156 -2.3684 2.00000 157 -2.2333 2.00000 158 -2.1269 2.00000 159 -1.9188 2.00000 160 -1.8921 2.00000 161 -1.5526 0.00000 162 -0.3586 0.00000 163 -0.0174 0.00000 164 0.3436 0.00000 165 0.9905 0.00000 166 1.2104 0.00000 167 1.4560 0.00000 168 1.8426 0.00000 169 1.9384 0.00000 170 1.9556 0.00000 171 1.9720 0.00000 172 2.1768 0.00000 173 2.4400 0.00000 174 2.5379 0.00000 175 2.6729 0.00000 176 2.7226 0.00000 177 2.8189 0.00000 178 2.9319 0.00000 179 2.9658 0.00000 180 2.9690 0.00000 181 2.9831 0.00000 182 3.1217 0.00000 183 3.1295 0.00000 184 3.2519 0.00000 185 3.2830 0.00000 186 3.4830 0.00000 187 3.5285 0.00000 188 3.7344 0.00000 189 3.7665 0.00000 190 3.7738 0.00000 191 3.8143 0.00000 192 3.9337 0.00000 193 4.0934 0.00000 194 4.1413 0.00000 195 4.1632 0.00000 196 4.2100 0.00000 197 4.3104 0.00000 198 4.4405 0.00000 199 4.4854 0.00000 200 4.6176 0.00000 201 4.6933 0.00000 202 4.8586 0.00000 203 4.9168 0.00000 204 5.0198 0.00000 205 5.1529 0.00000 206 5.2164 0.00000 207 5.2528 0.00000 208 5.2757 0.00000 209 5.3030 0.00000 210 5.3339 0.00000 211 5.4290 0.00000 212 5.4557 0.00000 213 5.5250 0.00000 214 5.5773 0.00000 215 5.6456 0.00000 216 5.6487 0.00000 217 5.7350 0.00000 218 5.7733 0.00000 219 5.7984 0.00000 220 5.8726 0.00000 221 5.9023 0.00000 222 5.9609 0.00000 223 5.9797 0.00000 224 6.1148 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5374 2.00000 2 -28.5283 2.00000 3 -26.4012 2.00000 4 -26.3963 2.00000 5 -25.7291 2.00000 6 -25.6815 2.00000 7 -25.5309 2.00000 8 -25.4943 2.00000 9 -25.4283 2.00000 10 -25.3175 2.00000 11 -25.1077 2.00000 12 -25.0952 2.00000 13 -24.7094 2.00000 14 -24.6944 2.00000 15 -24.4436 2.00000 16 -24.4291 2.00000 17 -24.3969 2.00000 18 -24.3859 2.00000 19 -24.2342 2.00000 20 -24.2018 2.00000 21 -24.1394 2.00000 22 -24.0612 2.00000 23 -23.3090 2.00000 24 -23.2982 2.00000 25 -23.0873 2.00000 26 -23.0872 2.00000 27 -22.1069 2.00000 28 -22.1058 2.00000 29 -21.8343 2.00000 30 -21.8339 2.00000 31 -21.5379 2.00000 32 -21.4957 2.00000 33 -21.2584 2.00000 34 -21.2079 2.00000 35 -20.3272 2.00000 36 -20.2961 2.00000 37 -20.2630 2.00000 38 -20.2494 2.00000 39 -20.0402 2.00000 40 -20.0031 2.00000 41 -14.8472 2.00000 42 -14.6697 2.00000 43 -14.2484 2.00000 44 -14.2368 2.00000 45 -13.9024 2.00000 46 -13.8245 2.00000 47 -13.3454 2.00000 48 -13.3211 2.00000 49 -13.1176 2.00000 50 -13.0441 2.00000 51 -12.8284 2.00000 52 -12.8132 2.00000 53 -12.6578 2.00000 54 -12.5415 2.00000 55 -12.0156 2.00000 56 -11.9538 2.00000 57 -11.6003 2.00000 58 -11.5139 2.00000 59 -11.4845 2.00000 60 -11.3139 2.00000 61 -11.2464 2.00000 62 -11.2106 2.00000 63 -10.9598 2.00000 64 -10.8317 2.00000 65 -10.8146 2.00000 66 -10.7617 2.00000 67 -10.7067 2.00000 68 -10.6589 2.00000 69 -10.6294 2.00000 70 -10.5406 2.00000 71 -10.3125 2.00000 72 -10.2140 2.00000 73 -10.1282 2.00000 74 -10.0694 2.00000 75 -10.0460 2.00000 76 -9.9945 2.00000 77 -9.9710 2.00000 78 -9.9468 2.00000 79 -9.7471 2.00000 80 -9.7395 2.00000 81 -9.7154 2.00000 82 -9.6221 2.00000 83 -9.5369 2.00000 84 -9.4302 2.00000 85 -9.0968 2.00000 86 -8.8891 2.00000 87 -8.8123 2.00000 88 -8.7434 2.00000 89 -8.5698 2.00000 90 -8.5466 2.00000 91 -8.4326 2.00000 92 -8.4169 2.00000 93 -8.3419 2.00000 94 -8.3096 2.00000 95 -8.2120 2.00000 96 -8.1420 2.00000 97 -8.0876 2.00000 98 -8.0789 2.00000 99 -8.0609 2.00000 100 -8.0419 2.00000 101 -8.0410 2.00000 102 -7.9996 2.00000 103 -7.9481 2.00000 104 -7.8688 2.00000 105 -7.8240 2.00000 106 -7.7807 2.00000 107 -7.7126 2.00000 108 -7.7036 2.00000 109 -7.6594 2.00000 110 -7.5874 2.00000 111 -7.5703 2.00000 112 -7.4965 2.00000 113 -7.4426 2.00000 114 -7.4303 2.00000 115 -7.0340 2.00000 116 -6.9895 2.00000 117 -6.8216 2.00000 118 -6.8032 2.00000 119 -6.7577 2.00000 120 -6.7447 2.00000 121 -6.6545 2.00000 122 -6.5962 2.00000 123 -6.4175 2.00000 124 -6.3786 2.00000 125 -6.3389 2.00000 126 -6.3280 2.00000 127 -6.2577 2.00000 128 -6.2093 2.00000 129 -6.1845 2.00000 130 -6.1418 2.00000 131 -6.1016 2.00000 132 -6.0675 2.00000 133 -5.3712 2.00000 134 -5.3300 2.00000 135 -5.2776 2.00000 136 -5.1894 2.00000 137 -4.9587 2.00000 138 -4.9266 2.00000 139 -4.7978 2.00000 140 -4.7605 2.00000 141 -4.4781 2.00000 142 -4.4740 2.00000 143 -4.3345 2.00000 144 -4.2785 2.00000 145 -4.2414 2.00000 146 -4.1965 2.00000 147 -3.9184 2.00000 148 -3.9132 2.00000 149 -3.7493 2.00000 150 -3.7389 2.00000 151 -3.6708 2.00000 152 -3.6696 2.00000 153 -3.4942 2.00000 154 -3.4295 2.00000 155 -2.3980 2.00000 156 -2.3710 2.00000 157 -2.2032 2.00000 158 -2.1505 2.00000 159 -1.9191 2.00000 160 -1.9065 2.00000 161 -1.1993 0.00000 162 -0.4759 0.00000 163 0.3144 0.00000 164 0.3555 0.00000 165 0.7356 0.00000 166 1.1002 0.00000 167 1.5241 0.00000 168 1.5783 0.00000 169 1.7604 0.00000 170 1.8494 0.00000 171 2.1632 0.00000 172 2.3009 0.00000 173 2.4443 0.00000 174 2.4523 0.00000 175 2.5837 0.00000 176 2.6884 0.00000 177 2.7461 0.00000 178 2.9018 0.00000 179 3.0226 0.00000 180 3.0624 0.00000 181 3.1148 0.00000 182 3.1171 0.00000 183 3.2867 0.00000 184 3.3287 0.00000 185 3.3612 0.00000 186 3.4476 0.00000 187 3.5071 0.00000 188 3.7353 0.00000 189 3.7419 0.00000 190 3.8001 0.00000 191 3.8930 0.00000 192 4.0378 0.00000 193 4.1425 0.00000 194 4.1901 0.00000 195 4.2314 0.00000 196 4.3697 0.00000 197 4.4822 0.00000 198 4.5136 0.00000 199 4.5809 0.00000 200 4.6296 0.00000 201 4.7767 0.00000 202 4.8014 0.00000 203 4.8903 0.00000 204 4.9476 0.00000 205 4.9760 0.00000 206 5.0668 0.00000 207 5.1312 0.00000 208 5.1722 0.00000 209 5.2871 0.00000 210 5.3981 0.00000 211 5.4111 0.00000 212 5.4703 0.00000 213 5.5027 0.00000 214 5.5422 0.00000 215 5.6338 0.00000 216 5.6371 0.00000 217 5.7183 0.00000 218 5.7703 0.00000 219 5.8142 0.00000 220 5.8189 0.00000 221 5.8821 0.00000 222 5.9064 0.00000 223 6.0225 0.00000 224 6.0298 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5351 2.00000 2 -28.5351 2.00000 3 -26.3991 2.00000 4 -26.3991 2.00000 5 -25.6922 2.00000 6 -25.6922 2.00000 7 -25.5786 2.00000 8 -25.5786 2.00000 9 -25.2731 2.00000 10 -25.2731 2.00000 11 -25.1340 2.00000 12 -25.1340 2.00000 13 -24.6442 2.00000 14 -24.6442 2.00000 15 -24.3929 2.00000 16 -24.3929 2.00000 17 -24.3915 2.00000 18 -24.3915 2.00000 19 -24.3349 2.00000 20 -24.3349 2.00000 21 -24.1083 2.00000 22 -24.1083 2.00000 23 -23.3035 2.00000 24 -23.3035 2.00000 25 -23.0868 2.00000 26 -23.0868 2.00000 27 -22.1100 2.00000 28 -22.1100 2.00000 29 -21.8042 2.00000 30 -21.8042 2.00000 31 -21.5377 2.00000 32 -21.5377 2.00000 33 -21.2444 2.00000 34 -21.2444 2.00000 35 -20.3155 2.00000 36 -20.3155 2.00000 37 -20.2386 2.00000 38 -20.2386 2.00000 39 -20.0289 2.00000 40 -20.0289 2.00000 41 -14.7203 2.00000 42 -14.7203 2.00000 43 -14.2432 2.00000 44 -14.2432 2.00000 45 -13.6577 2.00000 46 -13.6577 2.00000 47 -13.4623 2.00000 48 -13.4623 2.00000 49 -12.9563 2.00000 50 -12.9563 2.00000 51 -12.8748 2.00000 52 -12.8748 2.00000 53 -12.6860 2.00000 54 -12.6860 2.00000 55 -11.9457 2.00000 56 -11.9457 2.00000 57 -11.6307 2.00000 58 -11.6307 2.00000 59 -11.5061 2.00000 60 -11.5061 2.00000 61 -11.2918 2.00000 62 -11.2918 2.00000 63 -10.8845 2.00000 64 -10.8845 2.00000 65 -10.7624 2.00000 66 -10.7624 2.00000 67 -10.7330 2.00000 68 -10.7330 2.00000 69 -10.6323 2.00000 70 -10.6323 2.00000 71 -10.2886 2.00000 72 -10.2886 2.00000 73 -10.0824 2.00000 74 -10.0824 2.00000 75 -10.0031 2.00000 76 -10.0031 2.00000 77 -9.8590 2.00000 78 -9.8590 2.00000 79 -9.7819 2.00000 80 -9.7819 2.00000 81 -9.6864 2.00000 82 -9.6864 2.00000 83 -9.5448 2.00000 84 -9.5448 2.00000 85 -8.9642 2.00000 86 -8.9642 2.00000 87 -8.7182 2.00000 88 -8.7182 2.00000 89 -8.5298 2.00000 90 -8.5298 2.00000 91 -8.4618 2.00000 92 -8.4618 2.00000 93 -8.3827 2.00000 94 -8.3827 2.00000 95 -8.1673 2.00000 96 -8.1673 2.00000 97 -8.0754 2.00000 98 -8.0754 2.00000 99 -8.0399 2.00000 100 -8.0399 2.00000 101 -7.9576 2.00000 102 -7.9576 2.00000 103 -7.8650 2.00000 104 -7.8650 2.00000 105 -7.7858 2.00000 106 -7.7858 2.00000 107 -7.7433 2.00000 108 -7.7433 2.00000 109 -7.5754 2.00000 110 -7.5754 2.00000 111 -7.5311 2.00000 112 -7.5311 2.00000 113 -7.4250 2.00000 114 -7.4250 2.00000 115 -7.0539 2.00000 116 -7.0539 2.00000 117 -6.8251 2.00000 118 -6.8251 2.00000 119 -6.7594 2.00000 120 -6.7594 2.00000 121 -6.6545 2.00000 122 -6.6545 2.00000 123 -6.4055 2.00000 124 -6.4055 2.00000 125 -6.3142 2.00000 126 -6.3142 2.00000 127 -6.2132 2.00000 128 -6.2132 2.00000 129 -6.1166 2.00000 130 -6.1166 2.00000 131 -6.0219 2.00000 132 -6.0219 2.00000 133 -5.3229 2.00000 134 -5.3229 2.00000 135 -5.2116 2.00000 136 -5.2116 2.00000 137 -4.9660 2.00000 138 -4.9660 2.00000 139 -4.7671 2.00000 140 -4.7671 2.00000 141 -4.4617 2.00000 142 -4.4617 2.00000 143 -4.2983 2.00000 144 -4.2983 2.00000 145 -4.2260 2.00000 146 -4.2260 2.00000 147 -3.9087 2.00000 148 -3.9087 2.00000 149 -3.7408 2.00000 150 -3.7408 2.00000 151 -3.6884 2.00000 152 -3.6884 2.00000 153 -3.4645 2.00000 154 -3.4645 2.00000 155 -2.3891 2.00000 156 -2.3891 2.00000 157 -2.1796 2.00000 158 -2.1796 2.00000 159 -1.9110 2.00000 160 -1.9110 2.00000 161 -1.1335 0.00000 162 -1.1335 0.00000 163 0.3913 0.00000 164 0.3913 0.00000 165 1.2031 0.00000 166 1.2031 0.00000 167 1.5478 0.00000 168 1.5478 0.00000 169 1.8493 0.00000 170 1.8493 0.00000 171 2.1012 0.00000 172 2.1012 0.00000 173 2.4409 0.00000 174 2.4409 0.00000 175 2.6354 0.00000 176 2.6354 0.00000 177 2.8724 0.00000 178 2.8724 0.00000 179 3.0102 0.00000 180 3.0102 0.00000 181 3.0845 0.00000 182 3.0845 0.00000 183 3.2196 0.00000 184 3.2196 0.00000 185 3.3584 0.00000 186 3.3584 0.00000 187 3.5609 0.00000 188 3.5609 0.00000 189 3.7742 0.00000 190 3.7742 0.00000 191 3.9412 0.00000 192 3.9412 0.00000 193 4.2640 0.00000 194 4.2640 0.00000 195 4.4073 0.00000 196 4.4073 0.00000 197 4.4974 0.00000 198 4.4974 0.00000 199 4.5964 0.00000 200 4.5964 0.00000 201 4.7560 0.00000 202 4.7560 0.00000 203 4.9465 0.00000 204 4.9465 0.00000 205 4.9781 0.00000 206 4.9781 0.00000 207 5.1327 0.00000 208 5.1327 0.00000 209 5.1862 0.00000 210 5.1862 0.00000 211 5.4308 0.00000 212 5.4308 0.00000 213 5.5342 0.00000 214 5.5342 0.00000 215 5.5716 0.00000 216 5.5716 0.00000 217 5.6346 0.00000 218 5.6346 0.00000 219 5.7802 0.00000 220 5.7802 0.00000 221 5.8833 0.00000 222 5.8833 0.00000 223 5.9251 0.00000 224 5.9251 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5329 2.00000 2 -28.5327 2.00000 3 -26.3993 2.00000 4 -26.3980 2.00000 5 -25.6827 2.00000 6 -25.6715 2.00000 7 -25.6034 2.00000 8 -25.5985 2.00000 9 -25.2733 2.00000 10 -25.2463 2.00000 11 -25.1850 2.00000 12 -25.1178 2.00000 13 -24.7120 2.00000 14 -24.7094 2.00000 15 -24.4410 2.00000 16 -24.4271 2.00000 17 -24.3918 2.00000 18 -24.3910 2.00000 19 -24.2249 2.00000 20 -24.2155 2.00000 21 -24.1100 2.00000 22 -24.0792 2.00000 23 -23.3100 2.00000 24 -23.2970 2.00000 25 -23.0885 2.00000 26 -23.0867 2.00000 27 -22.1077 2.00000 28 -22.1052 2.00000 29 -21.8418 2.00000 30 -21.8313 2.00000 31 -21.5267 2.00000 32 -21.4928 2.00000 33 -21.2639 2.00000 34 -21.2112 2.00000 35 -20.3278 2.00000 36 -20.2995 2.00000 37 -20.2553 2.00000 38 -20.2541 2.00000 39 -20.0424 2.00000 40 -19.9998 2.00000 41 -14.8068 2.00000 42 -14.7465 2.00000 43 -14.2526 2.00000 44 -14.2343 2.00000 45 -13.7741 2.00000 46 -13.7524 2.00000 47 -13.4347 2.00000 48 -13.4184 2.00000 49 -13.1124 2.00000 50 -13.0709 2.00000 51 -12.8582 2.00000 52 -12.8171 2.00000 53 -12.6432 2.00000 54 -12.5654 2.00000 55 -11.8889 2.00000 56 -11.7965 2.00000 57 -11.6890 2.00000 58 -11.6486 2.00000 59 -11.4323 2.00000 60 -11.3326 2.00000 61 -11.3136 2.00000 62 -11.1245 2.00000 63 -10.9757 2.00000 64 -10.8556 2.00000 65 -10.7950 2.00000 66 -10.7795 2.00000 67 -10.7276 2.00000 68 -10.6722 2.00000 69 -10.6582 2.00000 70 -10.5072 2.00000 71 -10.2482 2.00000 72 -10.2179 2.00000 73 -10.0919 2.00000 74 -10.0878 2.00000 75 -10.0529 2.00000 76 -9.9695 2.00000 77 -9.9660 2.00000 78 -9.9505 2.00000 79 -9.7313 2.00000 80 -9.7159 2.00000 81 -9.7037 2.00000 82 -9.6599 2.00000 83 -9.5205 2.00000 84 -9.5077 2.00000 85 -9.0345 2.00000 86 -8.9933 2.00000 87 -8.8094 2.00000 88 -8.7552 2.00000 89 -8.6167 2.00000 90 -8.5487 2.00000 91 -8.4443 2.00000 92 -8.4313 2.00000 93 -8.3115 2.00000 94 -8.3084 2.00000 95 -8.1822 2.00000 96 -8.1722 2.00000 97 -8.1274 2.00000 98 -8.1205 2.00000 99 -8.0403 2.00000 100 -8.0259 2.00000 101 -7.9921 2.00000 102 -7.9800 2.00000 103 -7.8951 2.00000 104 -7.8696 2.00000 105 -7.8028 2.00000 106 -7.7858 2.00000 107 -7.6959 2.00000 108 -7.6639 2.00000 109 -7.6396 2.00000 110 -7.5745 2.00000 111 -7.5464 2.00000 112 -7.5159 2.00000 113 -7.4242 2.00000 114 -7.3872 2.00000 115 -7.1412 2.00000 116 -6.9915 2.00000 117 -6.9425 2.00000 118 -6.7946 2.00000 119 -6.7719 2.00000 120 -6.6818 2.00000 121 -6.6456 2.00000 122 -6.6336 2.00000 123 -6.4282 2.00000 124 -6.4078 2.00000 125 -6.3610 2.00000 126 -6.2496 2.00000 127 -6.2371 2.00000 128 -6.2210 2.00000 129 -6.1833 2.00000 130 -6.1458 2.00000 131 -6.0869 2.00000 132 -6.0779 2.00000 133 -5.3823 2.00000 134 -5.3138 2.00000 135 -5.2833 2.00000 136 -5.1557 2.00000 137 -4.9703 2.00000 138 -4.8964 2.00000 139 -4.8065 2.00000 140 -4.7976 2.00000 141 -4.5182 2.00000 142 -4.3988 2.00000 143 -4.3543 2.00000 144 -4.2980 2.00000 145 -4.2214 2.00000 146 -4.2000 2.00000 147 -3.9201 2.00000 148 -3.9045 2.00000 149 -3.7947 2.00000 150 -3.7054 2.00000 151 -3.6846 2.00000 152 -3.6794 2.00000 153 -3.4736 2.00000 154 -3.4292 2.00000 155 -2.4091 2.00000 156 -2.3702 2.00000 157 -2.2126 2.00000 158 -2.1349 2.00000 159 -1.9198 2.00000 160 -1.9015 2.00000 161 -0.9317 0.00000 162 -0.7815 0.00000 163 0.1943 0.00000 164 0.2464 0.00000 165 0.8840 0.00000 166 1.0717 0.00000 167 1.5730 0.00000 168 1.6421 0.00000 169 2.0015 0.00000 170 2.0491 0.00000 171 2.0683 0.00000 172 2.2321 0.00000 173 2.4686 0.00000 174 2.5249 0.00000 175 2.6042 0.00000 176 2.6660 0.00000 177 2.8357 0.00000 178 2.8725 0.00000 179 2.9586 0.00000 180 3.0937 0.00000 181 3.1336 0.00000 182 3.1414 0.00000 183 3.1886 0.00000 184 3.2321 0.00000 185 3.3103 0.00000 186 3.3906 0.00000 187 3.6272 0.00000 188 3.6366 0.00000 189 3.6804 0.00000 190 3.7360 0.00000 191 3.8489 0.00000 192 3.8674 0.00000 193 4.1512 0.00000 194 4.1554 0.00000 195 4.3198 0.00000 196 4.3662 0.00000 197 4.4542 0.00000 198 4.4648 0.00000 199 4.6429 0.00000 200 4.6791 0.00000 201 4.7969 0.00000 202 4.8234 0.00000 203 4.8512 0.00000 204 4.9489 0.00000 205 5.0011 0.00000 206 5.0015 0.00000 207 5.0720 0.00000 208 5.1763 0.00000 209 5.2424 0.00000 210 5.3654 0.00000 211 5.4020 0.00000 212 5.4728 0.00000 213 5.5376 0.00000 214 5.5806 0.00000 215 5.6352 0.00000 216 5.6440 0.00000 217 5.6789 0.00000 218 5.7135 0.00000 219 5.7547 0.00000 220 5.8016 0.00000 221 5.8488 0.00000 222 5.8611 0.00000 223 5.9554 0.00000 224 6.0141 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.969 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.012 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.002 0.002 10.344 -0.003 -0.010 10.347 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.025 -0.001 10.348 0.002 -0.002 14.569 0.003 -0.003 -0.010 -0.002 0.002 10.344 -0.003 0.003 14.563 -0.001 -0.002 -0.002 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.045 0.014 -0.002 0.005 -0.003 0.011 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.014 -0.001 0.006 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.011 -0.001 -0.006 -0.003 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289214 Edisp (eV): -5.31435 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78692.62146 79014.90222-85577.28532 -366.51474 385.12015 288.15990 Hartree 83437.81581 83752.86256-77804.83454 -179.01411 191.58062 177.62093 E(xc) -1470.54816 -1470.19470 -1473.87921 -0.88508 0.97290 0.73267 Local ************************159013.16924 508.32628 -540.65339 -445.89943 n-local -842.85155 -835.65783 -856.61617 -3.09472 1.12861 0.80515 augment 206.48417 209.25902 220.18833 2.39824 -2.35871 -1.17695 Kinetic 6058.80365 6085.75207 6269.32297 39.59154 -35.84804 -20.87408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71415 -6.42562 -5.79470 0.08461 -0.16474 -0.01135 ------------------------------------------------------------------------------------- Total 3.44702 0.77392 -2.99075 0.89202 -0.22260 -0.64316 in kB 2.97547 0.66805 -2.58162 0.76999 -0.19215 -0.55518 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.305E+01 0.145E+03 -.289E+01 -.250E+01 -.147E+03 -.512E+00 -.578E+00 0.155E+01 -.229E-04 0.840E-04 -.152E-02 0.342E+01 0.305E+01 0.145E+03 -.289E+01 -.250E+01 -.147E+03 -.512E+00 -.578E+00 0.155E+01 -.229E-04 0.840E-04 -.152E-02 -.815E-01 0.728E+00 -.277E+03 -.122E+00 -.129E+01 0.276E+03 0.201E+00 0.577E+00 0.101E+01 0.141E-04 0.465E-04 -.337E-02 -.815E-01 0.728E+00 -.277E+03 -.122E+00 -.129E+01 0.276E+03 0.201E+00 0.577E+00 0.101E+01 0.141E-04 0.464E-04 -.337E-02 -.118E+02 -.793E+01 -.289E+03 0.102E+02 0.932E+01 0.283E+03 0.160E+01 -.138E+01 0.584E+01 -.142E-02 -.129E-03 -.126E-01 0.619E+01 0.496E+01 0.991E+03 -.737E+01 -.766E+01 -.997E+03 0.114E+01 0.272E+01 0.616E+01 0.148E-02 0.650E-02 0.222E-02 -.118E+02 -.793E+01 -.289E+03 0.102E+02 0.932E+01 0.283E+03 0.160E+01 -.138E+01 0.584E+01 -.142E-02 -.129E-03 -.126E-01 0.619E+01 0.496E+01 0.991E+03 -.737E+01 -.766E+01 -.997E+03 0.114E+01 0.272E+01 0.616E+01 0.148E-02 0.650E-02 0.222E-02 -.187E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.242E-02 -.908E-03 -.833E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.184E+02 0.132E-02 -.272E-02 0.210E-02 -.187E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.242E-02 -.908E-03 -.833E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.184E+02 0.132E-02 -.272E-02 0.210E-02 -.222E+02 -.896E+02 -.853E+03 0.250E+02 0.101E+03 0.883E+03 -.280E+01 -.109E+02 -.304E+02 0.103E-02 -.222E-03 -.599E-02 -.162E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.338E+01 0.421E+02 0.329E+02 0.977E-03 -.164E-02 0.331E-02 -.222E+02 -.896E+02 -.853E+03 0.250E+02 0.101E+03 0.883E+03 -.280E+01 -.109E+02 -.304E+02 0.104E-02 -.223E-03 -.599E-02 -.162E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.338E+01 0.421E+02 0.329E+02 0.977E-03 -.164E-02 0.331E-02 0.131E+02 -.200E+03 0.391E+02 -.168E+02 0.240E+03 -.702E+02 0.376E+01 -.403E+02 0.311E+02 0.159E-02 0.208E-02 -.372E-02 0.611E+02 0.990E+02 0.478E+03 -.661E+02 -.112E+03 -.449E+03 0.500E+01 0.132E+02 -.293E+02 -.177E-02 0.226E-02 0.168E-03 0.131E+02 -.200E+03 0.391E+02 -.168E+02 0.240E+03 -.702E+02 0.376E+01 -.403E+02 0.311E+02 0.159E-02 0.208E-02 -.372E-02 0.611E+02 0.990E+02 0.478E+03 -.661E+02 -.112E+03 -.449E+03 0.500E+01 0.132E+02 -.293E+02 -.177E-02 0.226E-02 0.169E-03 0.174E+03 0.146E+03 -.250E+03 -.208E+03 -.173E+03 0.243E+03 0.342E+02 0.270E+02 0.667E+01 0.256E-02 -.556E-03 -.857E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.730E+01 -.540E-02 -.200E-02 -.212E-04 0.174E+03 0.146E+03 -.250E+03 -.208E+03 -.173E+03 0.243E+03 0.342E+02 0.270E+02 0.667E+01 0.256E-02 -.556E-03 -.857E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.730E+01 -.540E-02 -.200E-02 -.214E-04 -.782E+01 -.147E+02 0.200E+03 -.644E+01 0.979E+01 -.236E+03 0.143E+02 0.497E+01 0.357E+02 -.590E-02 -.802E-04 -.349E-02 0.152E+02 0.302E+02 0.591E+03 -.624E+01 -.418E+02 -.564E+03 -.903E+01 0.115E+02 -.264E+02 0.334E-02 -.751E-02 -.372E-02 -.782E+01 -.147E+02 0.200E+03 -.644E+01 0.979E+01 -.236E+03 0.143E+02 0.497E+01 0.357E+02 -.590E-02 -.806E-04 -.349E-02 0.152E+02 0.302E+02 0.591E+03 -.624E+01 -.418E+02 -.564E+03 -.903E+01 0.115E+02 -.264E+02 0.334E-02 -.751E-02 -.372E-02 -.399E+02 0.410E+02 0.921E+02 0.772E+02 -.478E+02 -.755E+02 -.373E+02 0.671E+01 -.165E+02 -.198E-02 0.679E-02 -.938E-02 0.465E+02 -.550E+02 0.739E+03 -.701E+02 0.623E+02 -.728E+03 0.235E+02 -.725E+01 -.110E+02 -.810E-03 -.242E-02 0.198E-02 -.399E+02 0.410E+02 0.921E+02 0.772E+02 -.478E+02 -.755E+02 -.373E+02 0.671E+01 -.165E+02 -.198E-02 0.679E-02 -.938E-02 0.465E+02 -.550E+02 0.739E+03 -.701E+02 0.623E+02 -.728E+03 0.235E+02 -.725E+01 -.110E+02 -.810E-03 -.242E-02 0.198E-02 0.569E+02 -.338E+02 0.167E+03 -.775E+02 0.426E+02 -.136E+03 0.206E+02 -.887E+01 -.311E+02 -.366E-02 -.496E-02 -.776E-02 -.581E+02 -.965E+01 0.521E+03 0.444E+02 -.333E+01 -.495E+03 0.137E+02 0.130E+02 -.265E+02 0.463E-02 -.111E-02 -.318E-02 0.569E+02 -.338E+02 0.167E+03 -.775E+02 0.426E+02 -.136E+03 0.206E+02 -.887E+01 -.311E+02 -.366E-02 -.496E-02 -.776E-02 -.581E+02 -.965E+01 0.521E+03 0.444E+02 -.333E+01 -.495E+03 0.137E+02 0.130E+02 -.265E+02 0.463E-02 -.111E-02 -.318E-02 0.342E+01 -.880E+01 -.749E+03 -.209E+02 0.107E+02 0.777E+03 0.175E+02 -.188E+01 -.283E+02 0.613E-02 -.423E-02 -.617E-02 0.293E+02 0.654E+01 -.108E+04 -.485E+02 0.109E+02 0.111E+04 0.192E+02 -.174E+02 -.278E+02 -.208E-02 -.103E-03 -.738E-02 0.342E+01 -.880E+01 -.749E+03 -.209E+02 0.107E+02 0.777E+03 0.175E+02 -.188E+01 -.283E+02 0.613E-02 -.423E-02 -.617E-02 0.293E+02 0.654E+01 -.108E+04 -.485E+02 0.109E+02 0.111E+04 0.192E+02 -.174E+02 -.278E+02 -.208E-02 -.103E-03 -.738E-02 0.218E+01 -.704E+00 -.789E+03 0.133E+02 0.269E+01 0.817E+03 -.155E+02 -.197E+01 -.272E+02 0.254E-02 0.452E-02 -.104E-01 -.318E+02 0.180E+02 -.108E+04 0.577E+02 -.440E+01 0.111E+04 -.259E+02 -.135E+02 -.272E+02 -.508E-02 0.867E-02 -.151E-01 0.218E+01 -.704E+00 -.789E+03 0.133E+02 0.269E+01 0.817E+03 -.155E+02 -.197E+01 -.272E+02 0.254E-02 0.452E-02 -.104E-01 -.318E+02 0.180E+02 -.108E+04 0.577E+02 -.440E+01 0.111E+04 -.259E+02 -.135E+02 -.272E+02 -.508E-02 0.867E-02 -.151E-01 -.326E+02 -.410E+02 -.110E+04 0.583E+02 0.515E+02 0.107E+04 -.257E+02 -.105E+02 0.325E+02 -.279E-03 0.368E-02 -.376E-02 0.601E+01 -.106E+02 -.398E+03 -.460E+01 0.258E+02 0.422E+03 -.148E+01 -.152E+02 -.243E+02 0.214E-03 0.307E-02 -.128E-01 -.326E+02 -.410E+02 -.110E+04 0.583E+02 0.515E+02 0.107E+04 -.257E+02 -.105E+02 0.325E+02 -.279E-03 0.368E-02 -.376E-02 0.601E+01 -.106E+02 -.398E+03 -.460E+01 0.258E+02 0.422E+03 -.148E+01 -.152E+02 -.243E+02 0.215E-03 0.307E-02 -.128E-01 0.113E+02 -.516E+02 -.253E+02 -.132E+02 0.578E+02 0.305E+02 0.192E+01 -.624E+01 -.520E+01 -.805E-04 -.308E-03 -.168E-02 0.166E+01 0.121E+02 0.174E+03 0.411E-01 -.150E+02 -.178E+03 -.172E+01 0.288E+01 0.457E+01 0.134E-03 -.214E-03 0.212E-03 0.113E+02 -.516E+02 -.253E+02 -.132E+02 0.578E+02 0.305E+02 0.192E+01 -.624E+01 -.520E+01 -.805E-04 -.308E-03 -.168E-02 0.166E+01 0.121E+02 0.174E+03 0.411E-01 -.150E+02 -.178E+03 -.172E+01 0.288E+01 0.457E+01 0.134E-03 -.214E-03 0.212E-03 -.505E+02 0.321E+02 -.401E+01 0.567E+02 -.366E+02 0.733E+01 -.619E+01 0.451E+01 -.327E+01 -.960E-04 0.365E-04 -.128E-02 0.410E+02 -.233E+02 0.133E+03 -.464E+02 0.284E+02 -.135E+03 0.539E+01 -.505E+01 0.205E+01 0.510E-04 -.113E-03 -.220E-03 -.505E+02 0.321E+02 -.401E+01 0.567E+02 -.366E+02 0.733E+01 -.619E+01 0.451E+01 -.327E+01 -.959E-04 0.365E-04 -.128E-02 0.410E+02 -.233E+02 0.133E+03 -.464E+02 0.284E+02 -.135E+03 0.539E+01 -.505E+01 0.205E+01 0.509E-04 -.113E-03 -.220E-03 0.554E+02 0.537E+02 0.452E+02 -.615E+02 -.590E+02 -.469E+02 0.615E+01 0.537E+01 0.175E+01 0.196E-03 0.399E-03 -.129E-02 -.360E+02 -.244E+02 0.113E+03 0.422E+02 0.283E+02 -.113E+03 -.618E+01 -.388E+01 -.383E+00 -.256E-03 0.523E-04 -.148E-03 0.554E+02 0.537E+02 0.452E+02 -.615E+02 -.590E+02 -.469E+02 0.615E+01 0.537E+01 0.175E+01 0.196E-03 0.399E-03 -.129E-02 -.360E+02 -.244E+02 0.113E+03 0.422E+02 0.283E+02 -.113E+03 -.618E+01 -.388E+01 -.383E+00 -.256E-03 0.523E-04 -.148E-03 0.269E+02 -.553E+02 0.259E+02 -.300E+02 0.624E+02 -.269E+02 0.310E+01 -.711E+01 0.101E+01 0.138E-03 -.382E-03 -.130E-02 -.956E+01 0.223E+02 0.191E+03 0.102E+02 -.278E+02 -.195E+03 -.675E+00 0.549E+01 0.470E+01 -.197E-03 -.354E-03 0.680E-04 0.269E+02 -.553E+02 0.259E+02 -.300E+02 0.624E+02 -.269E+02 0.310E+01 -.711E+01 0.101E+01 0.138E-03 -.382E-03 -.130E-02 -.956E+01 0.223E+02 0.191E+03 0.102E+02 -.278E+02 -.195E+03 -.675E+00 0.549E+01 0.470E+01 -.197E-03 -.354E-03 0.680E-04 -.672E+02 -.209E+02 0.746E+02 0.744E+02 0.224E+02 -.777E+02 -.718E+01 -.150E+01 0.316E+01 -.176E-04 -.263E-03 -.940E-03 0.834E+00 -.260E+01 0.162E+03 -.423E+01 0.316E+01 -.167E+03 0.339E+01 -.532E+00 0.475E+01 0.197E-04 -.239E-04 -.271E-03 -.672E+02 -.209E+02 0.746E+02 0.744E+02 0.224E+02 -.777E+02 -.718E+01 -.150E+01 0.316E+01 -.176E-04 -.263E-03 -.940E-03 0.834E+00 -.260E+01 0.162E+03 -.423E+01 0.316E+01 -.167E+03 0.339E+01 -.532E+00 0.475E+01 0.197E-04 -.239E-04 -.271E-03 0.299E+02 0.245E+02 0.818E+02 -.320E+02 -.282E+02 -.856E+02 0.214E+01 0.366E+01 0.376E+01 -.411E-04 0.217E-03 -.429E-03 -.600E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.115E+03 -.686E+01 -.394E+01 0.155E+01 -.214E-03 -.323E-03 -.333E-03 0.299E+02 0.245E+02 0.818E+02 -.320E+02 -.282E+02 -.856E+02 0.214E+01 0.366E+01 0.376E+01 -.411E-04 0.217E-03 -.429E-03 -.600E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.115E+03 -.686E+01 -.394E+01 0.155E+01 -.214E-03 -.323E-03 -.333E-03 0.396E+01 -.199E+02 -.388E+02 -.520E+01 0.241E+02 0.331E+02 0.127E+01 -.416E+01 0.573E+01 -.717E-04 0.370E-03 -.245E-02 0.164E+02 0.637E+02 -.150E+03 -.169E+02 -.711E+02 0.148E+03 0.441E+00 0.731E+01 0.229E+01 0.112E-03 -.176E-03 -.155E-02 0.396E+01 -.199E+02 -.388E+02 -.520E+01 0.241E+02 0.331E+02 0.127E+01 -.416E+01 0.573E+01 -.717E-04 0.370E-03 -.245E-02 0.164E+02 0.637E+02 -.150E+03 -.169E+02 -.711E+02 0.148E+03 0.441E+00 0.731E+01 0.229E+01 0.112E-03 -.176E-03 -.155E-02 -.496E+02 0.130E+02 -.103E+03 0.558E+02 -.169E+02 0.102E+03 -.624E+01 0.391E+01 0.139E+01 0.682E-04 -.929E-04 -.175E-02 -.490E+02 -.182E+02 -.146E+03 0.552E+02 0.205E+02 0.143E+03 -.611E+01 -.231E+01 0.330E+01 0.108E-03 0.547E-04 -.180E-02 -.496E+02 0.130E+02 -.103E+03 0.558E+02 -.169E+02 0.102E+03 -.624E+01 0.391E+01 0.139E+01 0.682E-04 -.929E-04 -.175E-02 -.490E+02 -.182E+02 -.146E+03 0.552E+02 0.205E+02 0.143E+03 -.611E+01 -.231E+01 0.330E+01 0.108E-03 0.546E-04 -.180E-02 0.447E+02 0.149E+02 -.103E+03 -.505E+02 -.188E+02 0.102E+03 0.578E+01 0.390E+01 0.171E+01 -.137E-03 -.780E-04 -.196E-02 0.575E+02 -.248E+02 -.154E+03 -.644E+02 0.278E+02 0.152E+03 0.677E+01 -.307E+01 0.266E+01 0.629E-03 -.175E-03 -.148E-02 0.447E+02 0.149E+02 -.103E+03 -.505E+02 -.188E+02 0.102E+03 0.578E+01 0.390E+01 0.171E+01 -.137E-03 -.779E-04 -.196E-02 0.575E+02 -.248E+02 -.154E+03 -.644E+02 0.278E+02 0.152E+03 0.677E+01 -.307E+01 0.266E+01 0.629E-03 -.175E-03 -.148E-02 -.429E+01 -.148E+02 -.499E+02 0.544E+01 0.188E+02 0.446E+02 -.117E+01 -.393E+01 0.519E+01 0.209E-03 0.408E-03 -.204E-02 -.745E+01 0.638E+02 -.147E+03 0.701E+01 -.711E+02 0.144E+03 0.433E+00 0.725E+01 0.266E+01 -.288E-03 0.239E-03 -.177E-02 -.429E+01 -.148E+02 -.499E+02 0.544E+01 0.188E+02 0.446E+02 -.117E+01 -.393E+01 0.519E+01 0.209E-03 0.408E-03 -.204E-02 -.745E+01 0.638E+02 -.147E+03 0.701E+01 -.711E+02 0.144E+03 0.433E+00 0.725E+01 0.266E+01 -.288E-03 0.239E-03 -.177E-02 0.676E+02 -.450E+02 -.212E+03 -.744E+02 0.494E+02 0.214E+03 0.683E+01 -.439E+01 -.231E+01 0.154E-04 0.162E-03 -.524E-03 0.376E+02 0.111E+02 -.705E+01 -.442E+02 -.127E+02 0.320E+01 0.661E+01 0.164E+01 0.384E+01 -.162E-03 0.359E-04 -.198E-02 0.676E+02 -.450E+02 -.212E+03 -.744E+02 0.494E+02 0.214E+03 0.683E+01 -.439E+01 -.231E+01 0.153E-04 0.162E-03 -.524E-03 0.376E+02 0.111E+02 -.705E+01 -.442E+02 -.127E+02 0.320E+01 0.661E+01 0.164E+01 0.384E+01 -.162E-03 0.359E-04 -.198E-02 -.184E+02 0.538E+02 -.244E+03 0.202E+02 -.596E+02 0.250E+03 -.181E+01 0.586E+01 -.581E+01 0.235E-03 -.859E-04 -.716E-04 -.326E+02 0.220E+02 -.501E+01 0.389E+02 -.246E+02 0.104E+01 -.629E+01 0.267E+01 0.396E+01 0.268E-03 -.353E-04 -.206E-02 -.184E+02 0.538E+02 -.244E+03 0.202E+02 -.596E+02 0.250E+03 -.181E+01 0.586E+01 -.581E+01 0.235E-03 -.859E-04 -.717E-04 -.326E+02 0.220E+02 -.501E+01 0.389E+02 -.246E+02 0.104E+01 -.629E+01 0.267E+01 0.396E+01 0.268E-03 -.354E-04 -.206E-02 ----------------------------------------------------------------------------------------------- 0.491E+01 0.468E+02 0.146E+03 -.689E-12 -.693E-12 -.375E-11 -.492E+01 -.468E+02 -.146E+03 0.916E-03 0.169E-01 -.289E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25422 -0.10360 15.11533 0.025837 -0.009400 0.034286 3.35102 4.84669 15.11533 0.025837 -0.009400 0.034286 6.98851 9.12246 21.22143 -0.004063 0.009815 -0.010186 3.38328 4.17217 21.22143 -0.004063 0.009815 -0.010186 3.25067 8.18840 19.00631 -0.055400 0.014768 -0.035816 3.80182 1.51657 12.62816 -0.030034 0.026210 0.040013 6.85591 3.23811 19.00631 -0.055400 0.014768 -0.035816 0.19659 6.46687 12.62816 -0.030034 0.026210 0.040013 0.88710 2.45101 18.75934 0.020522 0.016401 0.033614 6.30284 7.39705 12.31283 -0.026383 -0.027072 -0.034942 4.49234 7.40131 18.75934 0.020522 0.016401 0.033614 2.69760 2.44676 12.31283 -0.026383 -0.027072 -0.034942 3.36043 8.75690 20.46679 0.004094 -0.010240 -0.012951 3.89472 0.35718 11.77494 -0.032849 0.031431 0.055051 6.96567 3.80661 20.46679 0.004094 -0.010240 -0.012951 0.28948 5.30747 11.77494 -0.032849 0.031431 0.055051 3.08868 9.32019 18.12117 0.031240 -0.010272 0.001010 3.56337 1.00263 14.10545 0.004140 -0.031728 -0.115819 6.69392 4.36989 18.12117 0.031240 -0.010272 0.001010 -0.04187 5.95292 14.10545 0.004140 -0.031728 -0.115819 2.09320 7.26426 18.99461 0.004762 -0.006612 -0.006888 5.09574 2.29454 12.69699 0.077767 -0.005606 -0.008253 5.69843 2.31397 18.99461 0.004762 -0.006612 -0.006888 1.49050 7.24483 12.69699 0.077767 -0.005606 -0.008253 1.11603 0.63255 16.52271 0.002076 0.018613 0.011422 5.40569 8.80044 14.21392 -0.004546 -0.028441 -0.027853 4.72127 5.58285 16.52271 0.002076 0.018613 0.011422 1.80046 3.85015 14.21392 -0.004546 -0.028441 -0.027853 1.84723 5.22426 16.63908 -0.010341 -0.061248 0.024604 4.86183 4.61637 13.85893 -0.014675 -0.004262 0.006555 5.45246 0.27396 16.63908 -0.010341 -0.061248 0.024604 1.25659 9.56666 13.85893 -0.014675 -0.004262 0.006555 0.52558 7.71486 15.88029 -0.020560 -0.013094 -0.053576 6.68916 1.91188 14.63118 0.027480 -0.015567 0.039093 4.13082 2.76456 15.88029 -0.020560 -0.013094 -0.053576 3.08393 6.86218 14.63118 0.027480 -0.015567 0.039093 1.28341 0.59687 20.63794 0.017692 -0.008080 -0.022690 1.31346 7.89330 21.97679 -0.015525 0.003332 -0.006029 4.88865 5.54716 20.63794 0.017692 -0.008080 -0.022690 4.91869 2.94301 21.97679 -0.015525 0.003332 -0.006029 1.78821 5.46651 20.79205 0.031636 0.019238 0.000331 1.89699 2.90413 22.05077 -0.023550 0.053930 -0.054987 5.39345 0.51621 20.79205 0.031636 0.019238 0.000331 5.50223 7.85442 22.05077 -0.023550 0.053930 -0.054987 3.48189 5.10880 23.13897 -0.009383 -0.004041 0.015011 3.30809 3.32514 19.41828 -0.072990 -0.028040 -0.039851 7.08713 0.15850 23.13897 -0.009383 -0.004041 0.015011 6.91332 8.27543 19.41828 -0.072990 -0.028040 -0.039851 0.90549 1.34935 17.14685 0.016923 -0.007068 0.010162 5.72803 8.27085 13.37299 -0.008936 0.022449 0.034819 4.51072 6.29964 17.14685 0.016923 -0.007068 0.010162 2.12279 3.32056 13.37299 -0.008936 0.022449 0.034819 1.83834 0.11630 16.92592 0.014684 -0.024050 0.023446 4.71342 9.45795 13.93757 -0.002674 -0.016458 -0.006413 5.44358 5.06660 16.92592 0.014684 -0.024050 0.023446 1.10819 4.50765 13.93757 -0.002674 -0.016458 -0.006413 1.11768 4.61154 16.43112 0.049074 0.012339 -0.026286 5.71402 5.13630 13.90434 0.027206 0.026472 0.015093 4.72291 9.56184 16.43112 0.049074 0.012339 -0.026286 2.10878 0.18601 13.90434 0.027206 0.026472 0.015093 1.43750 6.11599 16.50289 0.010468 0.015584 0.014232 4.96922 3.85153 13.21976 -0.027711 -0.009893 0.005947 5.04274 1.16569 16.50289 0.010468 0.015584 0.014232 1.36398 8.80183 13.21976 -0.027711 -0.009893 0.005947 1.41200 7.89515 15.48683 -0.007177 0.015530 0.002188 6.08947 2.01768 13.78998 -0.019082 0.018020 -0.041713 5.01724 2.94485 15.48683 -0.007177 0.015530 0.002188 2.48423 6.96798 13.78998 -0.019082 0.018020 -0.041713 0.16219 7.03745 15.16731 0.018824 0.023492 0.035054 0.31261 2.39252 14.42998 0.003449 0.007110 -0.006815 3.76743 2.08715 15.16731 0.018824 0.023492 0.035054 3.91784 7.34282 14.42998 0.003449 0.007110 -0.006815 1.11437 1.17528 19.83145 0.019550 0.019860 0.024462 1.26400 6.95030 21.66893 -0.010289 -0.007773 0.010850 4.71961 6.12558 19.83145 0.019550 0.019860 0.024462 4.86924 2.00001 21.66893 -0.010289 -0.007773 0.010850 2.11091 0.07658 20.44060 -0.010638 0.033521 0.004054 2.14657 8.19936 21.51165 -0.019061 -0.008484 0.046924 5.71614 5.02687 20.44060 -0.010638 0.033521 0.004054 5.75181 3.24906 21.51165 -0.019061 -0.008484 0.046924 0.98363 4.91937 20.54488 0.000224 0.027754 0.034849 1.05117 3.28131 21.70824 -0.051055 -0.117073 -0.028888 4.58887 -0.03092 20.54488 0.000224 0.027754 0.034849 4.65641 8.23160 21.70824 -0.051055 -0.117073 -0.028888 1.96046 6.07567 19.99305 0.008864 0.030325 -0.042368 1.83440 1.97969 21.69537 0.012625 -0.062394 -0.014316 5.56569 1.12537 19.99305 0.008864 0.030325 -0.042368 5.43964 6.92999 21.69537 0.012625 -0.062394 -0.014316 2.69016 5.59521 23.42578 0.014834 0.017753 0.018827 2.47565 3.10920 18.92970 0.040545 0.038005 0.010328 6.29540 0.64491 23.42578 0.014834 0.017753 0.018827 6.08088 8.05949 18.92970 0.040545 0.038005 0.010328 0.05958 -0.50985 23.82205 -0.011756 0.006472 0.026991 0.48423 7.93560 18.91899 0.004161 0.008472 0.017422 3.66481 4.44045 23.82205 -0.011756 0.006472 0.026991 4.08946 2.98530 18.91899 0.004161 0.008472 0.017422 ----------------------------------------------------------------------------------- total drift: -0.005228 0.002483 -0.004923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7170280450 eV energy without entropy= -504.7170279137 energy(sigma->0) = -504.71702798 d Force = 0.5666841E-02[ 0.350E-02, 0.784E-02] d Energy = 0.5729692E-02-0.629E-04 d Force = 0.6740503E+01[ 0.679E+01, 0.669E+01] d Ewald = 0.6740618E+01-0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005730 1 .order -0.005667 -0.007838 -0.003496 (g-gl).g = 0.323E-01 g.g = 0.302E-01 gl.gl = 0.312E-01 g(Force) = 0.302E-01 g(Stress)= 0.000E+00 ortho = 0.166E-03 gamma = 1.03537 trial = 0.25800 opt step = 0.43893 (harmonic = 0.46566) maximal distance =0.00846639 next E = -504.718275 (d E = -0.00698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1362443E-02 (-0.1544253E+00) number of electron 319.9999995 magnetization augmentation part 24.2877523 magnetization free energy = -0.499401314328E+03 energy without entropy= -0.499401314191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2849473E-02 (-0.3243918E-02) number of electron 319.9999995 magnetization augmentation part 24.2882654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 0.9728 free energy = -0.499404163800E+03 energy without entropy= -0.499404163694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1961903E-03 (-0.6491319E-04) number of electron 319.9999995 magnetization augmentation part 24.2888089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 0.9655 1.9165 free energy = -0.499403967610E+03 energy without entropy= -0.499403967522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2025290E-04 (-0.6332888E-04) number of electron 319.9999995 magnetization augmentation part 24.2890635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.0964 0.9493 0.9493 free energy = -0.499403947357E+03 energy without entropy= -0.499403947291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7597911E-05 (-0.1376397E-04) number of electron 319.9999995 magnetization augmentation part 24.2889685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.3454 1.0630 1.0630 0.8213 free energy = -0.499403939759E+03 energy without entropy= -0.499403939700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2807625E-05 (-0.2318342E-05) number of electron 319.9999995 magnetization augmentation part 24.2889685 magnetization free energy = -0.499403942567E+03 energy without entropy= -0.499403942513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6262 2 -41.6262 3 -44.6276 4 -44.6276 5-100.1035 6 -96.0092 7-100.1035 8 -96.0092 9 -79.8851 10 -75.6686 11 -79.8851 12 -75.6686 13 -80.1979 14 -75.2847 15 -80.1979 16 -75.2847 17 -79.4367 18 -76.1566 19 -79.4367 20 -76.1566 21 -79.7636 22 -75.9108 23 -79.7636 24 -75.9108 25 -78.5562 26 -77.0641 27 -78.5562 28 -77.0641 29 -78.3643 30 -76.6397 31 -78.3643 32 -76.6397 33 -77.5069 34 -77.2714 35 -77.5069 36 -77.2714 37 -80.8065 38 -80.7363 39 -80.8065 40 -80.7363 41 -80.6828 42 -80.6880 43 -80.6828 44 -80.6880 45 -81.6788 46 -79.9378 47 -81.6788 48 -79.9378 49 -42.4924 50 -39.3705 51 -42.4924 52 -39.3705 53 -42.3565 54 -40.4565 55 -42.3565 56 -40.4565 57 -42.2820 58 -39.8654 59 -42.2820 60 -39.8654 61 -41.7411 62 -39.7295 63 -41.7411 64 -39.7295 65 -41.3273 66 -39.7092 67 -41.3273 68 -39.7092 69 -39.9381 70 -40.9793 71 -39.9381 72 -40.9793 73 -43.7898 74 -44.2144 75 -43.7898 76 -44.2144 77 -44.1647 78 -44.0599 79 -44.1647 80 -44.0599 81 -43.9468 82 -44.3428 83 -43.9468 84 -44.3428 85 -43.4831 86 -44.0809 87 -43.4831 88 -44.0809 89 -45.5573 90 -43.2982 91 -45.5573 92 -43.2982 93 -45.4804 94 -43.2748 95 -45.4804 96 -43.2748 E-fermi : -1.7181 XC(G=0): -4.2494 alpha+bet : -3.1374 Fermi energy: -1.7181138441 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5500 2.00000 2 -28.5319 2.00000 3 -26.3956 2.00000 4 -26.3860 2.00000 5 -25.7407 2.00000 6 -25.6407 2.00000 7 -25.5448 2.00000 8 -25.4695 2.00000 9 -25.4664 2.00000 10 -25.2487 2.00000 11 -25.0979 2.00000 12 -25.0707 2.00000 13 -24.6558 2.00000 14 -24.6455 2.00000 15 -24.4138 2.00000 16 -24.4038 2.00000 17 -24.3917 2.00000 18 -24.3829 2.00000 19 -24.3456 2.00000 20 -24.3375 2.00000 21 -24.1705 2.00000 22 -24.0610 2.00000 23 -23.3197 2.00000 24 -23.2987 2.00000 25 -23.0880 2.00000 26 -23.0880 2.00000 27 -22.1171 2.00000 28 -22.1159 2.00000 29 -21.8081 2.00000 30 -21.8015 2.00000 31 -21.5915 2.00000 32 -21.5089 2.00000 33 -21.2959 2.00000 34 -21.1865 2.00000 35 -20.3534 2.00000 36 -20.2931 2.00000 37 -20.2656 2.00000 38 -20.2326 2.00000 39 -20.0769 2.00000 40 -20.0047 2.00000 41 -14.8703 2.00000 42 -14.4683 2.00000 43 -14.2451 2.00000 44 -14.2230 2.00000 45 -13.8868 2.00000 46 -13.7711 2.00000 47 -13.4881 2.00000 48 -13.1676 2.00000 49 -12.9806 2.00000 50 -12.9045 2.00000 51 -12.9016 2.00000 52 -12.8489 2.00000 53 -12.6655 2.00000 54 -12.5744 2.00000 55 -12.1146 2.00000 56 -11.9045 2.00000 57 -11.7620 2.00000 58 -11.6340 2.00000 59 -11.5757 2.00000 60 -11.3496 2.00000 61 -11.2932 2.00000 62 -11.2275 2.00000 63 -10.9985 2.00000 64 -10.8194 2.00000 65 -10.7980 2.00000 66 -10.7784 2.00000 67 -10.6842 2.00000 68 -10.6706 2.00000 69 -10.6155 2.00000 70 -10.4957 2.00000 71 -10.4447 2.00000 72 -10.2190 2.00000 73 -10.1550 2.00000 74 -10.0505 2.00000 75 -10.0498 2.00000 76 -10.0286 2.00000 77 -9.9629 2.00000 78 -9.7857 2.00000 79 -9.7833 2.00000 80 -9.7625 2.00000 81 -9.7222 2.00000 82 -9.6369 2.00000 83 -9.5975 2.00000 84 -9.4477 2.00000 85 -9.1640 2.00000 86 -8.9006 2.00000 87 -8.7170 2.00000 88 -8.7036 2.00000 89 -8.5290 2.00000 90 -8.4955 2.00000 91 -8.4903 2.00000 92 -8.4025 2.00000 93 -8.3992 2.00000 94 -8.3544 2.00000 95 -8.2128 2.00000 96 -8.1526 2.00000 97 -8.1159 2.00000 98 -8.0484 2.00000 99 -7.9966 2.00000 100 -7.9803 2.00000 101 -7.9399 2.00000 102 -7.9268 2.00000 103 -7.8964 2.00000 104 -7.8673 2.00000 105 -7.8285 2.00000 106 -7.7915 2.00000 107 -7.7810 2.00000 108 -7.7506 2.00000 109 -7.7442 2.00000 110 -7.6070 2.00000 111 -7.5400 2.00000 112 -7.4941 2.00000 113 -7.4457 2.00000 114 -7.3007 2.00000 115 -7.1022 2.00000 116 -6.9091 2.00000 117 -6.8080 2.00000 118 -6.7630 2.00000 119 -6.7546 2.00000 120 -6.7213 2.00000 121 -6.7198 2.00000 122 -6.6844 2.00000 123 -6.4704 2.00000 124 -6.4482 2.00000 125 -6.3401 2.00000 126 -6.3125 2.00000 127 -6.2412 2.00000 128 -6.2333 2.00000 129 -6.1927 2.00000 130 -6.0474 2.00000 131 -6.0180 2.00000 132 -5.9903 2.00000 133 -5.3971 2.00000 134 -5.3010 2.00000 135 -5.2905 2.00000 136 -5.1770 2.00000 137 -4.9847 2.00000 138 -4.9315 2.00000 139 -4.8223 2.00000 140 -4.7355 2.00000 141 -4.4938 2.00000 142 -4.4738 2.00000 143 -4.3995 2.00000 144 -4.2598 2.00000 145 -4.2480 2.00000 146 -4.1323 2.00000 147 -3.9151 2.00000 148 -3.8879 2.00000 149 -3.7833 2.00000 150 -3.7732 2.00000 151 -3.6747 2.00000 152 -3.6558 2.00000 153 -3.5432 2.00000 154 -3.4128 2.00000 155 -2.4355 2.00000 156 -2.3781 2.00000 157 -2.2398 2.00000 158 -2.1344 2.00000 159 -1.9227 2.00000 160 -1.8966 2.00000 161 -1.5442 0.00000 162 -0.3485 0.00000 163 -0.0146 0.00000 164 0.3505 0.00000 165 1.0030 0.00000 166 1.2145 0.00000 167 1.4625 0.00000 168 1.8491 0.00000 169 1.9438 0.00000 170 1.9544 0.00000 171 1.9718 0.00000 172 2.1757 0.00000 173 2.4413 0.00000 174 2.5381 0.00000 175 2.6694 0.00000 176 2.7179 0.00000 177 2.8158 0.00000 178 2.9291 0.00000 179 2.9655 0.00000 180 2.9730 0.00000 181 2.9832 0.00000 182 3.1265 0.00000 183 3.1308 0.00000 184 3.2479 0.00000 185 3.2871 0.00000 186 3.4778 0.00000 187 3.5266 0.00000 188 3.7305 0.00000 189 3.7609 0.00000 190 3.7753 0.00000 191 3.8093 0.00000 192 3.9354 0.00000 193 4.0930 0.00000 194 4.1426 0.00000 195 4.1592 0.00000 196 4.2073 0.00000 197 4.3045 0.00000 198 4.4422 0.00000 199 4.4789 0.00000 200 4.6278 0.00000 201 4.6983 0.00000 202 4.8537 0.00000 203 4.9213 0.00000 204 5.0179 0.00000 205 5.1593 0.00000 206 5.2168 0.00000 207 5.2540 0.00000 208 5.2735 0.00000 209 5.2977 0.00000 210 5.3244 0.00000 211 5.4284 0.00000 212 5.4584 0.00000 213 5.5215 0.00000 214 5.5763 0.00000 215 5.6398 0.00000 216 5.6455 0.00000 217 5.7381 0.00000 218 5.7715 0.00000 219 5.7933 0.00000 220 5.8741 0.00000 221 5.9000 0.00000 222 5.9556 0.00000 223 5.9764 0.00000 224 6.1016 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5433 2.00000 2 -28.5342 2.00000 3 -26.3927 2.00000 4 -26.3879 2.00000 5 -25.7218 2.00000 6 -25.6743 2.00000 7 -25.5226 2.00000 8 -25.4852 2.00000 9 -25.4210 2.00000 10 -25.3101 2.00000 11 -25.0993 2.00000 12 -25.0855 2.00000 13 -24.7103 2.00000 14 -24.6962 2.00000 15 -24.4539 2.00000 16 -24.4391 2.00000 17 -24.4074 2.00000 18 -24.3963 2.00000 19 -24.2366 2.00000 20 -24.2026 2.00000 21 -24.1433 2.00000 22 -24.0629 2.00000 23 -23.3149 2.00000 24 -23.3043 2.00000 25 -23.0887 2.00000 26 -23.0887 2.00000 27 -22.1135 2.00000 28 -22.1125 2.00000 29 -21.8369 2.00000 30 -21.8366 2.00000 31 -21.5471 2.00000 32 -21.5050 2.00000 33 -21.2597 2.00000 34 -21.2084 2.00000 35 -20.3359 2.00000 36 -20.3011 2.00000 37 -20.2688 2.00000 38 -20.2569 2.00000 39 -20.0530 2.00000 40 -20.0170 2.00000 41 -14.8491 2.00000 42 -14.6719 2.00000 43 -14.2405 2.00000 44 -14.2288 2.00000 45 -13.9001 2.00000 46 -13.8225 2.00000 47 -13.3425 2.00000 48 -13.3146 2.00000 49 -13.1164 2.00000 50 -13.0423 2.00000 51 -12.8107 2.00000 52 -12.7956 2.00000 53 -12.6448 2.00000 54 -12.5342 2.00000 55 -12.0165 2.00000 56 -11.9562 2.00000 57 -11.6025 2.00000 58 -11.5146 2.00000 59 -11.4877 2.00000 60 -11.3128 2.00000 61 -11.2433 2.00000 62 -11.2124 2.00000 63 -10.9630 2.00000 64 -10.8323 2.00000 65 -10.8197 2.00000 66 -10.7667 2.00000 67 -10.7050 2.00000 68 -10.6565 2.00000 69 -10.6289 2.00000 70 -10.5365 2.00000 71 -10.3095 2.00000 72 -10.2125 2.00000 73 -10.1248 2.00000 74 -10.0685 2.00000 75 -10.0420 2.00000 76 -9.9922 2.00000 77 -9.9769 2.00000 78 -9.9535 2.00000 79 -9.7571 2.00000 80 -9.7449 2.00000 81 -9.7172 2.00000 82 -9.6197 2.00000 83 -9.5414 2.00000 84 -9.4334 2.00000 85 -9.1018 2.00000 86 -8.8905 2.00000 87 -8.8161 2.00000 88 -8.7431 2.00000 89 -8.5726 2.00000 90 -8.5522 2.00000 91 -8.4271 2.00000 92 -8.4107 2.00000 93 -8.3437 2.00000 94 -8.3110 2.00000 95 -8.2151 2.00000 96 -8.1433 2.00000 97 -8.0903 2.00000 98 -8.0835 2.00000 99 -8.0580 2.00000 100 -8.0449 2.00000 101 -8.0447 2.00000 102 -8.0002 2.00000 103 -7.9495 2.00000 104 -7.8669 2.00000 105 -7.8266 2.00000 106 -7.7840 2.00000 107 -7.7115 2.00000 108 -7.7093 2.00000 109 -7.6595 2.00000 110 -7.5790 2.00000 111 -7.5602 2.00000 112 -7.5056 2.00000 113 -7.4491 2.00000 114 -7.4379 2.00000 115 -7.0423 2.00000 116 -6.9974 2.00000 117 -6.8236 2.00000 118 -6.8077 2.00000 119 -6.7602 2.00000 120 -6.7464 2.00000 121 -6.6630 2.00000 122 -6.6035 2.00000 123 -6.4214 2.00000 124 -6.3829 2.00000 125 -6.3429 2.00000 126 -6.3340 2.00000 127 -6.2656 2.00000 128 -6.2170 2.00000 129 -6.1917 2.00000 130 -6.1480 2.00000 131 -6.1079 2.00000 132 -6.0750 2.00000 133 -5.3775 2.00000 134 -5.3360 2.00000 135 -5.2859 2.00000 136 -5.1978 2.00000 137 -4.9653 2.00000 138 -4.9332 2.00000 139 -4.8055 2.00000 140 -4.7687 2.00000 141 -4.4867 2.00000 142 -4.4814 2.00000 143 -4.3457 2.00000 144 -4.2875 2.00000 145 -4.2509 2.00000 146 -4.2075 2.00000 147 -3.9266 2.00000 148 -3.9210 2.00000 149 -3.7578 2.00000 150 -3.7445 2.00000 151 -3.6779 2.00000 152 -3.6771 2.00000 153 -3.5002 2.00000 154 -3.4354 2.00000 155 -2.4076 2.00000 156 -2.3807 2.00000 157 -2.2101 2.00000 158 -2.1580 2.00000 159 -1.9230 2.00000 160 -1.9107 2.00000 161 -1.1907 0.00000 162 -0.4670 0.00000 163 0.3194 0.00000 164 0.3640 0.00000 165 0.7460 0.00000 166 1.1065 0.00000 167 1.5331 0.00000 168 1.5810 0.00000 169 1.7584 0.00000 170 1.8515 0.00000 171 2.1663 0.00000 172 2.3018 0.00000 173 2.4411 0.00000 174 2.4522 0.00000 175 2.5836 0.00000 176 2.6848 0.00000 177 2.7473 0.00000 178 2.8995 0.00000 179 3.0222 0.00000 180 3.0598 0.00000 181 3.1139 0.00000 182 3.1180 0.00000 183 3.2852 0.00000 184 3.3281 0.00000 185 3.3604 0.00000 186 3.4449 0.00000 187 3.5029 0.00000 188 3.7367 0.00000 189 3.7367 0.00000 190 3.8006 0.00000 191 3.8906 0.00000 192 4.0363 0.00000 193 4.1426 0.00000 194 4.1841 0.00000 195 4.2307 0.00000 196 4.3656 0.00000 197 4.4801 0.00000 198 4.5109 0.00000 199 4.5781 0.00000 200 4.6290 0.00000 201 4.7722 0.00000 202 4.8007 0.00000 203 4.8905 0.00000 204 4.9477 0.00000 205 4.9788 0.00000 206 5.0715 0.00000 207 5.1262 0.00000 208 5.1759 0.00000 209 5.2846 0.00000 210 5.4023 0.00000 211 5.4077 0.00000 212 5.4719 0.00000 213 5.5029 0.00000 214 5.5395 0.00000 215 5.6278 0.00000 216 5.6364 0.00000 217 5.7177 0.00000 218 5.7659 0.00000 219 5.8151 0.00000 220 5.8163 0.00000 221 5.8805 0.00000 222 5.9079 0.00000 223 6.0262 0.00000 224 6.0284 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5410 2.00000 2 -28.5410 2.00000 3 -26.3907 2.00000 4 -26.3907 2.00000 5 -25.6851 2.00000 6 -25.6851 2.00000 7 -25.5704 2.00000 8 -25.5704 2.00000 9 -25.2648 2.00000 10 -25.2648 2.00000 11 -25.1251 2.00000 12 -25.1251 2.00000 13 -24.6489 2.00000 14 -24.6489 2.00000 15 -24.4029 2.00000 16 -24.4029 2.00000 17 -24.3930 2.00000 18 -24.3930 2.00000 19 -24.3424 2.00000 20 -24.3424 2.00000 21 -24.1111 2.00000 22 -24.1111 2.00000 23 -23.3096 2.00000 24 -23.3096 2.00000 25 -23.0882 2.00000 26 -23.0882 2.00000 27 -22.1165 2.00000 28 -22.1165 2.00000 29 -21.8060 2.00000 30 -21.8060 2.00000 31 -21.5480 2.00000 32 -21.5480 2.00000 33 -21.2455 2.00000 34 -21.2455 2.00000 35 -20.3198 2.00000 36 -20.3198 2.00000 37 -20.2478 2.00000 38 -20.2478 2.00000 39 -20.0420 2.00000 40 -20.0420 2.00000 41 -14.7224 2.00000 42 -14.7224 2.00000 43 -14.2352 2.00000 44 -14.2352 2.00000 45 -13.6553 2.00000 46 -13.6553 2.00000 47 -13.4598 2.00000 48 -13.4598 2.00000 49 -12.9425 2.00000 50 -12.9425 2.00000 51 -12.8747 2.00000 52 -12.8747 2.00000 53 -12.6695 2.00000 54 -12.6695 2.00000 55 -11.9473 2.00000 56 -11.9473 2.00000 57 -11.6323 2.00000 58 -11.6323 2.00000 59 -11.5088 2.00000 60 -11.5088 2.00000 61 -11.2873 2.00000 62 -11.2873 2.00000 63 -10.8880 2.00000 64 -10.8880 2.00000 65 -10.7656 2.00000 66 -10.7656 2.00000 67 -10.7328 2.00000 68 -10.7328 2.00000 69 -10.6286 2.00000 70 -10.6286 2.00000 71 -10.2865 2.00000 72 -10.2865 2.00000 73 -10.0808 2.00000 74 -10.0808 2.00000 75 -10.0087 2.00000 76 -10.0087 2.00000 77 -9.8563 2.00000 78 -9.8563 2.00000 79 -9.7795 2.00000 80 -9.7795 2.00000 81 -9.6969 2.00000 82 -9.6969 2.00000 83 -9.5487 2.00000 84 -9.5487 2.00000 85 -8.9692 2.00000 86 -8.9692 2.00000 87 -8.7197 2.00000 88 -8.7197 2.00000 89 -8.5302 2.00000 90 -8.5302 2.00000 91 -8.4635 2.00000 92 -8.4635 2.00000 93 -8.3778 2.00000 94 -8.3778 2.00000 95 -8.1701 2.00000 96 -8.1701 2.00000 97 -8.0795 2.00000 98 -8.0795 2.00000 99 -8.0407 2.00000 100 -8.0407 2.00000 101 -7.9612 2.00000 102 -7.9612 2.00000 103 -7.8630 2.00000 104 -7.8630 2.00000 105 -7.7868 2.00000 106 -7.7868 2.00000 107 -7.7457 2.00000 108 -7.7457 2.00000 109 -7.5636 2.00000 110 -7.5636 2.00000 111 -7.5392 2.00000 112 -7.5392 2.00000 113 -7.4318 2.00000 114 -7.4318 2.00000 115 -7.0630 2.00000 116 -7.0630 2.00000 117 -6.8312 2.00000 118 -6.8312 2.00000 119 -6.7580 2.00000 120 -6.7580 2.00000 121 -6.6622 2.00000 122 -6.6622 2.00000 123 -6.4116 2.00000 124 -6.4116 2.00000 125 -6.3187 2.00000 126 -6.3187 2.00000 127 -6.2205 2.00000 128 -6.2205 2.00000 129 -6.1249 2.00000 130 -6.1249 2.00000 131 -6.0267 2.00000 132 -6.0267 2.00000 133 -5.3288 2.00000 134 -5.3288 2.00000 135 -5.2200 2.00000 136 -5.2200 2.00000 137 -4.9725 2.00000 138 -4.9725 2.00000 139 -4.7750 2.00000 140 -4.7750 2.00000 141 -4.4708 2.00000 142 -4.4708 2.00000 143 -4.3083 2.00000 144 -4.3083 2.00000 145 -4.2355 2.00000 146 -4.2355 2.00000 147 -3.9167 2.00000 148 -3.9167 2.00000 149 -3.7471 2.00000 150 -3.7471 2.00000 151 -3.6969 2.00000 152 -3.6969 2.00000 153 -3.4701 2.00000 154 -3.4701 2.00000 155 -2.3987 2.00000 156 -2.3987 2.00000 157 -2.1869 2.00000 158 -2.1869 2.00000 159 -1.9151 2.00000 160 -1.9151 2.00000 161 -1.1246 0.00000 162 -1.1246 0.00000 163 0.3958 0.00000 164 0.3958 0.00000 165 1.2090 0.00000 166 1.2090 0.00000 167 1.5577 0.00000 168 1.5577 0.00000 169 1.8497 0.00000 170 1.8497 0.00000 171 2.1050 0.00000 172 2.1050 0.00000 173 2.4406 0.00000 174 2.4406 0.00000 175 2.6335 0.00000 176 2.6335 0.00000 177 2.8673 0.00000 178 2.8673 0.00000 179 3.0090 0.00000 180 3.0090 0.00000 181 3.0849 0.00000 182 3.0849 0.00000 183 3.2167 0.00000 184 3.2167 0.00000 185 3.3635 0.00000 186 3.3635 0.00000 187 3.5589 0.00000 188 3.5589 0.00000 189 3.7710 0.00000 190 3.7710 0.00000 191 3.9415 0.00000 192 3.9415 0.00000 193 4.2607 0.00000 194 4.2607 0.00000 195 4.4043 0.00000 196 4.4043 0.00000 197 4.4949 0.00000 198 4.4949 0.00000 199 4.5913 0.00000 200 4.5913 0.00000 201 4.7591 0.00000 202 4.7591 0.00000 203 4.9445 0.00000 204 4.9445 0.00000 205 4.9833 0.00000 206 4.9833 0.00000 207 5.1351 0.00000 208 5.1351 0.00000 209 5.1860 0.00000 210 5.1860 0.00000 211 5.4282 0.00000 212 5.4282 0.00000 213 5.5337 0.00000 214 5.5337 0.00000 215 5.5743 0.00000 216 5.5743 0.00000 217 5.6381 0.00000 218 5.6381 0.00000 219 5.7790 0.00000 220 5.7790 0.00000 221 5.8839 0.00000 222 5.8839 0.00000 223 5.9212 0.00000 224 5.9212 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5388 2.00000 2 -28.5386 2.00000 3 -26.3910 2.00000 4 -26.3896 2.00000 5 -25.6775 2.00000 6 -25.6621 2.00000 7 -25.5933 2.00000 8 -25.5927 2.00000 9 -25.2638 2.00000 10 -25.2400 2.00000 11 -25.1742 2.00000 12 -25.1102 2.00000 13 -24.7133 2.00000 14 -24.7109 2.00000 15 -24.4511 2.00000 16 -24.4375 2.00000 17 -24.4023 2.00000 18 -24.4014 2.00000 19 -24.2264 2.00000 20 -24.2179 2.00000 21 -24.1121 2.00000 22 -24.0816 2.00000 23 -23.3159 2.00000 24 -23.3030 2.00000 25 -23.0900 2.00000 26 -23.0882 2.00000 27 -22.1145 2.00000 28 -22.1116 2.00000 29 -21.8449 2.00000 30 -21.8338 2.00000 31 -21.5356 2.00000 32 -21.5024 2.00000 33 -21.2651 2.00000 34 -21.2117 2.00000 35 -20.3380 2.00000 36 -20.3013 2.00000 37 -20.2662 2.00000 38 -20.2579 2.00000 39 -20.0568 2.00000 40 -20.0124 2.00000 41 -14.8090 2.00000 42 -14.7482 2.00000 43 -14.2447 2.00000 44 -14.2263 2.00000 45 -13.7702 2.00000 46 -13.7514 2.00000 47 -13.4346 2.00000 48 -13.4131 2.00000 49 -13.1104 2.00000 50 -13.0686 2.00000 51 -12.8456 2.00000 52 -12.7927 2.00000 53 -12.6263 2.00000 54 -12.5619 2.00000 55 -11.8911 2.00000 56 -11.7998 2.00000 57 -11.6916 2.00000 58 -11.6490 2.00000 59 -11.4337 2.00000 60 -11.3281 2.00000 61 -11.3155 2.00000 62 -11.1245 2.00000 63 -10.9785 2.00000 64 -10.8596 2.00000 65 -10.8001 2.00000 66 -10.7812 2.00000 67 -10.7259 2.00000 68 -10.6676 2.00000 69 -10.6591 2.00000 70 -10.5029 2.00000 71 -10.2466 2.00000 72 -10.2157 2.00000 73 -10.0895 2.00000 74 -10.0849 2.00000 75 -10.0498 2.00000 76 -9.9767 2.00000 77 -9.9669 2.00000 78 -9.9537 2.00000 79 -9.7347 2.00000 80 -9.7217 2.00000 81 -9.7017 2.00000 82 -9.6686 2.00000 83 -9.5244 2.00000 84 -9.5103 2.00000 85 -9.0401 2.00000 86 -8.9985 2.00000 87 -8.8077 2.00000 88 -8.7560 2.00000 89 -8.6202 2.00000 90 -8.5524 2.00000 91 -8.4396 2.00000 92 -8.4258 2.00000 93 -8.3130 2.00000 94 -8.3090 2.00000 95 -8.1833 2.00000 96 -8.1762 2.00000 97 -8.1283 2.00000 98 -8.1205 2.00000 99 -8.0458 2.00000 100 -8.0303 2.00000 101 -7.9929 2.00000 102 -7.9854 2.00000 103 -7.8940 2.00000 104 -7.8735 2.00000 105 -7.7986 2.00000 106 -7.7859 2.00000 107 -7.6930 2.00000 108 -7.6653 2.00000 109 -7.6304 2.00000 110 -7.5660 2.00000 111 -7.5538 2.00000 112 -7.5221 2.00000 113 -7.4333 2.00000 114 -7.3939 2.00000 115 -7.1504 2.00000 116 -6.9991 2.00000 117 -6.9505 2.00000 118 -6.7929 2.00000 119 -6.7712 2.00000 120 -6.6890 2.00000 121 -6.6540 2.00000 122 -6.6386 2.00000 123 -6.4349 2.00000 124 -6.4104 2.00000 125 -6.3650 2.00000 126 -6.2561 2.00000 127 -6.2451 2.00000 128 -6.2283 2.00000 129 -6.1909 2.00000 130 -6.1515 2.00000 131 -6.0932 2.00000 132 -6.0843 2.00000 133 -5.3888 2.00000 134 -5.3197 2.00000 135 -5.2909 2.00000 136 -5.1648 2.00000 137 -4.9771 2.00000 138 -4.9027 2.00000 139 -4.8145 2.00000 140 -4.8061 2.00000 141 -4.5258 2.00000 142 -4.4076 2.00000 143 -4.3642 2.00000 144 -4.3071 2.00000 145 -4.2305 2.00000 146 -4.2114 2.00000 147 -3.9283 2.00000 148 -3.9124 2.00000 149 -3.8018 2.00000 150 -3.7134 2.00000 151 -3.6921 2.00000 152 -3.6860 2.00000 153 -3.4808 2.00000 154 -3.4338 2.00000 155 -2.4194 2.00000 156 -2.3791 2.00000 157 -2.2190 2.00000 158 -2.1430 2.00000 159 -1.9242 2.00000 160 -1.9053 2.00000 161 -0.9232 0.00000 162 -0.7723 0.00000 163 0.2006 0.00000 164 0.2576 0.00000 165 0.8884 0.00000 166 1.0735 0.00000 167 1.5751 0.00000 168 1.6484 0.00000 169 2.0062 0.00000 170 2.0536 0.00000 171 2.0716 0.00000 172 2.2358 0.00000 173 2.4674 0.00000 174 2.5230 0.00000 175 2.6021 0.00000 176 2.6633 0.00000 177 2.8349 0.00000 178 2.8716 0.00000 179 2.9557 0.00000 180 3.0933 0.00000 181 3.1319 0.00000 182 3.1383 0.00000 183 3.1909 0.00000 184 3.2309 0.00000 185 3.3107 0.00000 186 3.3907 0.00000 187 3.6252 0.00000 188 3.6318 0.00000 189 3.6790 0.00000 190 3.7374 0.00000 191 3.8480 0.00000 192 3.8632 0.00000 193 4.1519 0.00000 194 4.1549 0.00000 195 4.3163 0.00000 196 4.3663 0.00000 197 4.4509 0.00000 198 4.4643 0.00000 199 4.6423 0.00000 200 4.6770 0.00000 201 4.7952 0.00000 202 4.8162 0.00000 203 4.8462 0.00000 204 4.9468 0.00000 205 5.0024 0.00000 206 5.0029 0.00000 207 5.0693 0.00000 208 5.1796 0.00000 209 5.2421 0.00000 210 5.3617 0.00000 211 5.3977 0.00000 212 5.4746 0.00000 213 5.5406 0.00000 214 5.5803 0.00000 215 5.6336 0.00000 216 5.6405 0.00000 217 5.6737 0.00000 218 5.7154 0.00000 219 5.7564 0.00000 220 5.8019 0.00000 221 5.8531 0.00000 222 5.8631 0.00000 223 5.9531 0.00000 224 6.0121 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.346 -0.001 -0.002 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.002 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.010 -0.002 0.002 10.344 -0.003 0.003 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.045 0.013 -0.002 0.005 -0.003 0.011 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.013 -0.004 0.013 -0.001 0.006 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.011 -0.001 -0.006 -0.004 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.005 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.005 0.044 -0.009 0.023 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.31447 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.18354 79011.43974-85573.17172 -367.65051 383.38575 290.11647 Hartree 83431.89524 83747.57153-77799.17580 -179.87913 191.49564 178.13082 E(xc) -1470.52679 -1470.16666 -1473.85235 -0.88443 0.96605 0.74313 Local ************************159003.44221 510.43751 -539.18430 -447.99821 n-local -842.73071 -835.51488 -856.56670 -3.13210 1.00234 0.84491 augment 206.49332 209.23853 220.16595 2.38983 -2.34461 -1.20251 Kinetic 6058.96348 6085.51430 6269.07548 39.52179 -35.45466 -21.33410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71490 -6.41980 -5.79393 0.08558 -0.17050 -0.00872 ------------------------------------------------------------------------------------- Total 3.41343 0.66770 -3.13822 0.88853 -0.30430 -0.70820 in kB 2.94648 0.57636 -2.70892 0.76698 -0.26267 -0.61132 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.339E+01 0.306E+01 0.145E+03 -.286E+01 -.251E+01 -.147E+03 -.495E+00 -.579E+00 0.155E+01 -.208E-04 0.537E-04 -.105E-02 0.339E+01 0.306E+01 0.145E+03 -.286E+01 -.251E+01 -.147E+03 -.495E+00 -.579E+00 0.155E+01 -.208E-04 0.537E-04 -.105E-02 -.152E+00 0.713E+00 -.277E+03 -.588E-01 -.128E+01 0.276E+03 0.206E+00 0.580E+00 0.100E+01 0.265E-04 0.369E-04 -.275E-02 -.152E+00 0.713E+00 -.277E+03 -.588E-01 -.128E+01 0.276E+03 0.206E+00 0.580E+00 0.100E+01 0.265E-04 0.368E-04 -.275E-02 -.120E+02 -.776E+01 -.289E+03 0.103E+02 0.915E+01 0.283E+03 0.161E+01 -.143E+01 0.588E+01 -.100E-02 -.788E-04 -.103E-01 0.648E+01 0.607E+01 0.991E+03 -.761E+01 -.869E+01 -.997E+03 0.115E+01 0.258E+01 0.612E+01 0.109E-02 0.481E-02 0.287E-02 -.120E+02 -.776E+01 -.289E+03 0.103E+02 0.915E+01 0.283E+03 0.161E+01 -.143E+01 0.588E+01 -.100E-02 -.788E-04 -.103E-01 0.648E+01 0.607E+01 0.991E+03 -.761E+01 -.869E+01 -.997E+03 0.115E+01 0.258E+01 0.612E+01 0.109E-02 0.481E-02 0.287E-02 -.187E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.351E+02 0.220E+02 0.109E+02 0.174E-02 -.681E-03 -.717E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.256E+02 0.185E+02 0.901E-03 -.189E-02 0.289E-02 -.187E+03 0.107E+03 -.170E+03 0.223E+03 -.129E+03 0.159E+03 -.351E+02 0.220E+02 0.109E+02 0.174E-02 -.681E-03 -.717E-02 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.256E+02 0.185E+02 0.901E-03 -.189E-02 0.289E-02 -.217E+02 -.895E+02 -.853E+03 0.245E+02 0.100E+03 0.884E+03 -.272E+01 -.110E+02 -.304E+02 0.687E-03 -.164E-03 -.542E-02 -.165E+02 0.234E+03 0.125E+04 0.199E+02 -.276E+03 -.128E+04 -.348E+01 0.420E+02 0.329E+02 0.515E-03 -.706E-03 0.419E-02 -.217E+02 -.895E+02 -.853E+03 0.245E+02 0.100E+03 0.884E+03 -.272E+01 -.110E+02 -.304E+02 0.688E-03 -.165E-03 -.542E-02 -.165E+02 0.234E+03 0.125E+04 0.199E+02 -.276E+03 -.128E+04 -.348E+01 0.420E+02 0.329E+02 0.515E-03 -.706E-03 0.419E-02 0.132E+02 -.200E+03 0.389E+02 -.169E+02 0.241E+03 -.700E+02 0.379E+01 -.404E+02 0.311E+02 0.109E-02 0.159E-02 -.398E-02 0.610E+02 0.992E+02 0.478E+03 -.659E+02 -.112E+03 -.449E+03 0.497E+01 0.132E+02 -.293E+02 -.119E-02 0.151E-02 0.515E-03 0.132E+02 -.200E+03 0.389E+02 -.169E+02 0.241E+03 -.700E+02 0.379E+01 -.404E+02 0.311E+02 0.109E-02 0.159E-02 -.398E-02 0.610E+02 0.992E+02 0.478E+03 -.659E+02 -.112E+03 -.449E+03 0.497E+01 0.132E+02 -.293E+02 -.119E-02 0.151E-02 0.515E-03 0.174E+03 0.146E+03 -.250E+03 -.208E+03 -.173E+03 0.243E+03 0.342E+02 0.270E+02 0.670E+01 0.172E-02 -.438E-03 -.735E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.734E+01 -.353E-02 -.129E-02 0.136E-02 0.174E+03 0.146E+03 -.250E+03 -.208E+03 -.173E+03 0.243E+03 0.342E+02 0.270E+02 0.670E+01 0.172E-02 -.438E-03 -.735E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.734E+01 -.353E-02 -.129E-02 0.136E-02 -.786E+01 -.144E+02 0.200E+03 -.643E+01 0.927E+01 -.236E+03 0.143E+02 0.509E+01 0.357E+02 -.402E-02 -.725E-05 -.325E-02 0.155E+02 0.298E+02 0.591E+03 -.650E+01 -.413E+02 -.564E+03 -.902E+01 0.115E+02 -.264E+02 0.236E-02 -.515E-02 -.204E-02 -.786E+01 -.144E+02 0.200E+03 -.643E+01 0.927E+01 -.236E+03 0.143E+02 0.509E+01 0.357E+02 -.402E-02 -.776E-05 -.325E-02 0.155E+02 0.298E+02 0.591E+03 -.650E+01 -.413E+02 -.564E+03 -.902E+01 0.115E+02 -.264E+02 0.236E-02 -.515E-02 -.204E-02 -.398E+02 0.412E+02 0.924E+02 0.771E+02 -.480E+02 -.758E+02 -.373E+02 0.672E+01 -.166E+02 -.133E-02 0.462E-02 -.731E-02 0.463E+02 -.550E+02 0.739E+03 -.698E+02 0.622E+02 -.727E+03 0.235E+02 -.723E+01 -.110E+02 -.637E-03 -.159E-02 0.195E-02 -.398E+02 0.412E+02 0.924E+02 0.771E+02 -.480E+02 -.758E+02 -.373E+02 0.672E+01 -.166E+02 -.133E-02 0.462E-02 -.731E-02 0.463E+02 -.550E+02 0.739E+03 -.698E+02 0.622E+02 -.727E+03 0.235E+02 -.723E+01 -.110E+02 -.637E-03 -.159E-02 0.195E-02 0.567E+02 -.340E+02 0.167E+03 -.773E+02 0.429E+02 -.136E+03 0.206E+02 -.885E+01 -.311E+02 -.255E-02 -.334E-02 -.572E-02 -.579E+02 -.973E+01 0.521E+03 0.442E+02 -.319E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.316E-02 -.749E-03 -.193E-02 0.567E+02 -.340E+02 0.167E+03 -.773E+02 0.429E+02 -.136E+03 0.206E+02 -.885E+01 -.311E+02 -.255E-02 -.334E-02 -.572E-02 -.579E+02 -.973E+01 0.521E+03 0.442E+02 -.319E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.316E-02 -.749E-03 -.193E-02 0.342E+01 -.908E+01 -.749E+03 -.210E+02 0.111E+02 0.778E+03 0.175E+02 -.201E+01 -.284E+02 0.424E-02 -.297E-02 -.555E-02 0.297E+02 0.662E+01 -.108E+04 -.490E+02 0.108E+02 0.111E+04 0.193E+02 -.174E+02 -.277E+02 -.143E-02 -.640E-04 -.606E-02 0.342E+01 -.908E+01 -.749E+03 -.210E+02 0.111E+02 0.778E+03 0.175E+02 -.201E+01 -.284E+02 0.424E-02 -.297E-02 -.555E-02 0.297E+02 0.662E+01 -.108E+04 -.490E+02 0.108E+02 0.111E+04 0.193E+02 -.174E+02 -.277E+02 -.143E-02 -.643E-04 -.606E-02 0.218E+01 -.769E+00 -.789E+03 0.133E+02 0.278E+01 0.816E+03 -.154E+02 -.199E+01 -.272E+02 0.178E-02 0.318E-02 -.846E-02 -.317E+02 0.177E+02 -.108E+04 0.572E+02 -.382E+01 0.111E+04 -.255E+02 -.138E+02 -.273E+02 -.337E-02 0.587E-02 -.114E-01 0.218E+01 -.769E+00 -.789E+03 0.133E+02 0.278E+01 0.816E+03 -.154E+02 -.199E+01 -.272E+02 0.178E-02 0.318E-02 -.846E-02 -.317E+02 0.177E+02 -.108E+04 0.572E+02 -.382E+01 0.111E+04 -.255E+02 -.138E+02 -.273E+02 -.337E-02 0.587E-02 -.114E-01 -.328E+02 -.408E+02 -.110E+04 0.586E+02 0.512E+02 0.107E+04 -.258E+02 -.105E+02 0.324E+02 -.160E-03 0.254E-02 -.314E-02 0.572E+01 -.107E+02 -.397E+03 -.427E+01 0.260E+02 0.421E+03 -.148E+01 -.153E+02 -.243E+02 0.141E-03 0.212E-02 -.103E-01 -.328E+02 -.408E+02 -.110E+04 0.586E+02 0.512E+02 0.107E+04 -.258E+02 -.105E+02 0.324E+02 -.160E-03 0.254E-02 -.314E-02 0.572E+01 -.107E+02 -.397E+03 -.427E+01 0.260E+02 0.421E+03 -.148E+01 -.153E+02 -.243E+02 0.141E-03 0.212E-02 -.103E-01 0.112E+02 -.518E+02 -.252E+02 -.131E+02 0.581E+02 0.305E+02 0.191E+01 -.626E+01 -.521E+01 -.458E-04 -.235E-03 -.136E-02 0.167E+01 0.120E+02 0.174E+03 0.311E-01 -.149E+02 -.179E+03 -.172E+01 0.288E+01 0.457E+01 0.960E-04 -.143E-03 0.328E-03 0.112E+02 -.518E+02 -.252E+02 -.131E+02 0.581E+02 0.305E+02 0.191E+01 -.626E+01 -.521E+01 -.458E-04 -.235E-03 -.136E-02 0.167E+01 0.120E+02 0.174E+03 0.311E-01 -.149E+02 -.179E+03 -.172E+01 0.288E+01 0.457E+01 0.960E-04 -.143E-03 0.328E-03 -.505E+02 0.320E+02 -.407E+01 0.567E+02 -.365E+02 0.736E+01 -.618E+01 0.449E+01 -.326E+01 -.787E-04 0.389E-04 -.106E-02 0.410E+02 -.233E+02 0.133E+03 -.464E+02 0.283E+02 -.135E+03 0.538E+01 -.504E+01 0.205E+01 0.716E-04 -.104E-03 -.163E-04 -.505E+02 0.320E+02 -.407E+01 0.567E+02 -.365E+02 0.736E+01 -.618E+01 0.449E+01 -.326E+01 -.786E-04 0.389E-04 -.106E-02 0.410E+02 -.233E+02 0.133E+03 -.464E+02 0.283E+02 -.135E+03 0.538E+01 -.504E+01 0.205E+01 0.715E-04 -.104E-03 -.163E-04 0.554E+02 0.535E+02 0.452E+02 -.615E+02 -.589E+02 -.470E+02 0.615E+01 0.534E+01 0.175E+01 0.156E-03 0.284E-03 -.101E-02 -.358E+02 -.243E+02 0.113E+03 0.420E+02 0.282E+02 -.113E+03 -.616E+01 -.387E+01 -.378E+00 -.207E-03 0.301E-04 0.362E-05 0.554E+02 0.535E+02 0.452E+02 -.615E+02 -.589E+02 -.470E+02 0.615E+01 0.534E+01 0.175E+01 0.156E-03 0.284E-03 -.101E-02 -.358E+02 -.243E+02 0.113E+03 0.420E+02 0.282E+02 -.113E+03 -.616E+01 -.387E+01 -.378E+00 -.207E-03 0.301E-04 0.359E-05 0.267E+02 -.552E+02 0.259E+02 -.298E+02 0.623E+02 -.269E+02 0.309E+01 -.709E+01 0.100E+01 0.922E-04 -.263E-03 -.103E-02 -.956E+01 0.222E+02 0.191E+03 0.102E+02 -.277E+02 -.195E+03 -.670E+00 0.548E+01 0.470E+01 -.141E-03 -.268E-03 0.224E-03 0.267E+02 -.552E+02 0.259E+02 -.298E+02 0.623E+02 -.269E+02 0.309E+01 -.709E+01 0.100E+01 0.922E-04 -.263E-03 -.103E-02 -.956E+01 0.222E+02 0.191E+03 0.102E+02 -.277E+02 -.195E+03 -.670E+00 0.548E+01 0.470E+01 -.141E-03 -.268E-03 0.224E-03 -.672E+02 -.210E+02 0.746E+02 0.743E+02 0.225E+02 -.778E+02 -.716E+01 -.151E+01 0.315E+01 -.180E-04 -.184E-03 -.680E-03 0.834E+00 -.262E+01 0.162E+03 -.421E+01 0.317E+01 -.167E+03 0.338E+01 -.532E+00 0.473E+01 -.859E-05 -.758E-05 -.830E-04 -.672E+02 -.210E+02 0.746E+02 0.743E+02 0.225E+02 -.778E+02 -.716E+01 -.151E+01 0.315E+01 -.180E-04 -.184E-03 -.680E-03 0.834E+00 -.262E+01 0.162E+03 -.421E+01 0.317E+01 -.167E+03 0.338E+01 -.532E+00 0.473E+01 -.859E-05 -.761E-05 -.829E-04 0.298E+02 0.245E+02 0.818E+02 -.320E+02 -.282E+02 -.856E+02 0.215E+01 0.367E+01 0.376E+01 -.242E-04 0.179E-03 -.273E-03 -.599E+02 -.335E+02 0.114E+03 0.667E+02 0.375E+02 -.115E+03 -.685E+01 -.393E+01 0.156E+01 -.145E-03 -.220E-03 -.163E-03 0.298E+02 0.245E+02 0.818E+02 -.320E+02 -.282E+02 -.856E+02 0.215E+01 0.367E+01 0.376E+01 -.242E-04 0.179E-03 -.273E-03 -.599E+02 -.335E+02 0.114E+03 0.667E+02 0.375E+02 -.115E+03 -.685E+01 -.393E+01 0.156E+01 -.145E-03 -.220E-03 -.163E-03 0.407E+01 -.198E+02 -.387E+02 -.531E+01 0.240E+02 0.330E+02 0.128E+01 -.414E+01 0.573E+01 -.553E-04 0.262E-03 -.194E-02 0.163E+02 0.636E+02 -.150E+03 -.167E+02 -.709E+02 0.148E+03 0.425E+00 0.729E+01 0.228E+01 0.818E-04 -.125E-03 -.125E-02 0.407E+01 -.198E+02 -.387E+02 -.531E+01 0.240E+02 0.330E+02 0.128E+01 -.414E+01 0.573E+01 -.553E-04 0.262E-03 -.194E-02 0.163E+02 0.636E+02 -.150E+03 -.167E+02 -.709E+02 0.148E+03 0.425E+00 0.729E+01 0.228E+01 0.818E-04 -.125E-03 -.125E-02 -.496E+02 0.132E+02 -.103E+03 0.560E+02 -.171E+02 0.101E+03 -.627E+01 0.394E+01 0.140E+01 0.434E-04 -.615E-04 -.143E-02 -.491E+02 -.182E+02 -.146E+03 0.552E+02 0.205E+02 0.143E+03 -.612E+01 -.231E+01 0.328E+01 0.792E-04 0.415E-04 -.144E-02 -.496E+02 0.132E+02 -.103E+03 0.560E+02 -.171E+02 0.101E+03 -.627E+01 0.394E+01 0.140E+01 0.434E-04 -.616E-04 -.143E-02 -.491E+02 -.182E+02 -.146E+03 0.552E+02 0.205E+02 0.143E+03 -.612E+01 -.231E+01 0.328E+01 0.793E-04 0.414E-04 -.144E-02 0.448E+02 0.148E+02 -.103E+03 -.506E+02 -.187E+02 0.101E+03 0.579E+01 0.390E+01 0.171E+01 -.102E-03 -.500E-04 -.159E-02 0.568E+02 -.241E+02 -.153E+03 -.636E+02 0.270E+02 0.151E+03 0.671E+01 -.300E+01 0.272E+01 0.402E-03 -.112E-03 -.123E-02 0.448E+02 0.148E+02 -.103E+03 -.506E+02 -.187E+02 0.101E+03 0.579E+01 0.390E+01 0.171E+01 -.102E-03 -.499E-04 -.159E-02 0.568E+02 -.241E+02 -.153E+03 -.636E+02 0.270E+02 0.151E+03 0.671E+01 -.300E+01 0.272E+01 0.402E-03 -.112E-03 -.123E-02 -.432E+01 -.147E+02 -.498E+02 0.547E+01 0.187E+02 0.446E+02 -.117E+01 -.391E+01 0.519E+01 0.153E-03 0.303E-03 -.167E-02 -.767E+01 0.639E+02 -.147E+03 0.727E+01 -.712E+02 0.145E+03 0.412E+00 0.724E+01 0.260E+01 -.196E-03 0.128E-03 -.142E-02 -.432E+01 -.147E+02 -.498E+02 0.547E+01 0.187E+02 0.446E+02 -.117E+01 -.391E+01 0.519E+01 0.153E-03 0.303E-03 -.167E-02 -.767E+01 0.639E+02 -.147E+03 0.727E+01 -.712E+02 0.145E+03 0.412E+00 0.724E+01 0.260E+01 -.196E-03 0.128E-03 -.142E-02 0.676E+02 -.451E+02 -.212E+03 -.744E+02 0.496E+02 0.214E+03 0.684E+01 -.442E+01 -.230E+01 -.943E-05 0.128E-03 -.420E-03 0.377E+02 0.112E+02 -.698E+01 -.443E+02 -.128E+02 0.309E+01 0.663E+01 0.166E+01 0.384E+01 -.118E-03 0.231E-04 -.163E-02 0.676E+02 -.451E+02 -.212E+03 -.744E+02 0.496E+02 0.214E+03 0.684E+01 -.442E+01 -.230E+01 -.945E-05 0.128E-03 -.420E-03 0.377E+02 0.112E+02 -.698E+01 -.443E+02 -.128E+02 0.309E+01 0.663E+01 0.166E+01 0.384E+01 -.118E-03 0.231E-04 -.163E-02 -.181E+02 0.538E+02 -.244E+03 0.199E+02 -.596E+02 0.250E+03 -.179E+01 0.585E+01 -.579E+01 0.177E-03 -.804E-04 -.661E-04 -.327E+02 0.220E+02 -.500E+01 0.390E+02 -.246E+02 0.104E+01 -.629E+01 0.267E+01 0.395E+01 0.194E-03 -.294E-04 -.168E-02 -.181E+02 0.538E+02 -.244E+03 0.199E+02 -.596E+02 0.250E+03 -.179E+01 0.585E+01 -.579E+01 0.177E-03 -.804E-04 -.662E-04 -.327E+02 0.220E+02 -.500E+01 0.390E+02 -.246E+02 0.104E+01 -.629E+01 0.267E+01 0.395E+01 0.194E-03 -.295E-04 -.168E-02 ----------------------------------------------------------------------------------------------- 0.432E+01 0.483E+02 0.146E+03 0.341E-12 -.334E-12 0.842E-12 -.432E+01 -.483E+02 -.146E+03 0.118E-02 0.135E-01 -.221E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25643 -0.10402 15.11567 0.041350 -0.006146 0.031341 3.34880 4.84628 15.11567 0.041350 -0.006146 0.031341 6.98866 9.12361 21.22223 -0.006054 0.001909 -0.010881 3.38342 4.17331 21.22223 -0.006054 0.001909 -0.010881 3.25218 8.18900 19.00806 -0.049738 -0.040479 -0.005799 3.80030 1.51535 12.62877 0.021694 -0.037086 -0.013720 6.85741 3.23870 19.00806 -0.049738 -0.040479 -0.005799 0.19507 6.46564 12.62877 0.021694 -0.037086 -0.013720 0.88838 2.45100 18.76066 0.011217 0.026963 0.035968 6.30294 7.39563 12.31209 -0.071327 -0.012325 -0.041617 4.49362 7.40129 18.76066 0.011217 0.026963 0.035968 2.69770 2.44534 12.31209 -0.071327 -0.012325 -0.041617 3.36163 8.75641 20.46937 0.010229 -0.016303 -0.023096 3.89548 0.35525 11.77463 -0.051214 0.075645 0.107437 6.96687 3.80612 20.46937 0.010229 -0.016303 -0.023096 0.29025 5.30554 11.77463 -0.051214 0.075645 0.107437 3.08974 9.32096 18.12466 0.028032 0.028207 -0.030083 3.56251 1.00279 14.10634 -0.004837 -0.050945 -0.124824 6.69497 4.37066 18.12466 0.028032 0.028207 -0.030083 -0.04273 5.95309 14.10634 -0.004837 -0.050945 -0.124824 2.09484 7.26454 18.99549 0.002647 0.001378 -0.009092 5.09347 2.29362 12.69659 0.109128 0.005529 0.007396 5.70008 2.31424 18.99549 0.002647 0.001378 -0.009092 1.48824 7.24392 12.69659 0.109128 0.005529 0.007396 1.11378 0.63148 16.52441 0.038656 -0.024482 0.012029 5.40624 8.79806 14.21317 -0.041088 0.006430 -0.032251 4.71901 5.58177 16.52441 0.038656 -0.024482 0.012029 1.80101 3.84776 14.21317 -0.041088 0.006430 -0.032251 1.84569 5.22646 16.63807 -0.045417 -0.066772 0.011695 4.86200 4.61507 13.86045 0.004769 0.001022 0.004810 5.45093 0.27616 16.63807 -0.045417 -0.066772 0.011695 1.25676 9.56536 13.86045 0.004769 0.001022 0.004810 0.52485 7.71335 15.87961 0.015700 0.007887 -0.042003 6.69077 1.91144 14.63031 0.023734 -0.001499 0.006952 4.13009 2.76305 15.87961 0.015700 0.007887 -0.042003 3.08553 6.86174 14.63031 0.023734 -0.001499 0.006952 1.28562 0.59630 20.63996 -0.037989 0.025213 -0.034959 1.31226 7.89355 21.97736 0.002449 -0.012799 -0.014379 4.89086 5.54660 20.63996 -0.037989 0.025213 -0.034959 4.91749 2.94326 21.97736 0.002449 -0.012799 -0.014379 1.78891 5.46813 20.79225 0.030500 0.021494 -0.009588 1.89524 2.90758 22.04749 -0.076462 0.018313 -0.090302 5.39415 0.51784 20.79225 0.030500 0.021494 -0.009588 5.50048 7.85787 22.04749 -0.076462 0.018313 -0.090302 3.48199 5.11011 23.13981 0.023796 -0.041869 0.026190 3.30845 3.32667 19.41762 -0.030080 -0.015142 -0.018172 7.08723 0.15981 23.13981 0.023796 -0.041869 0.026190 6.91368 8.27696 19.41762 -0.030080 -0.015142 -0.018172 0.90457 1.34932 17.14691 0.009316 0.014157 0.027295 5.72856 8.26902 13.37225 -0.005808 0.018788 0.029070 4.50980 6.29961 17.14691 0.009316 0.014157 0.027295 2.12332 3.31872 13.37225 -0.005808 0.018788 0.029070 1.83715 0.11581 16.92832 -0.012914 -0.005212 0.006201 4.71331 9.45569 13.93579 0.023347 -0.040893 0.003559 5.44238 5.06610 16.92832 -0.012914 -0.005212 0.006201 1.10807 4.50539 13.93579 0.023347 -0.040893 0.003559 1.11470 4.61474 16.42935 0.071710 0.026344 -0.018111 5.71465 5.13581 13.90533 0.001773 0.010261 0.015982 4.71993 9.56503 16.42935 0.071710 0.026344 -0.018111 2.10941 0.18552 13.90533 0.001773 0.010261 0.015982 1.43609 6.11886 16.50171 0.020792 0.002717 0.018299 4.96888 3.85032 13.22056 -0.028804 -0.001533 0.012644 5.04133 1.16857 16.50171 0.020792 0.002717 0.018299 1.36365 8.80062 13.22056 -0.028804 -0.001533 0.012644 1.41121 7.89602 15.48555 -0.033180 0.011405 0.010537 6.09019 2.01742 13.78883 -0.009225 0.014674 -0.022952 5.01645 2.94572 15.48555 -0.033180 0.011405 0.010537 2.48495 6.96771 13.78883 -0.009225 0.014674 -0.022952 0.16236 7.03601 15.16720 0.009993 0.017259 0.020961 0.31477 2.39148 14.42760 -0.013314 -0.003746 0.000539 3.76759 2.08571 15.16720 0.009993 0.017259 0.020961 3.92001 7.34177 14.42760 -0.013314 -0.003746 0.000539 1.11517 1.17344 19.83233 0.027398 0.015000 0.042197 1.26487 6.94991 21.66951 -0.014819 0.008383 0.014032 4.72041 6.12374 19.83233 0.027398 0.015000 0.042197 4.87010 1.99961 21.66951 -0.014819 0.008383 0.014032 2.11099 0.07553 20.44218 0.032822 0.011649 -0.002865 2.14715 8.19941 21.51472 -0.034436 -0.009217 0.053158 5.71623 5.02582 20.44218 0.032822 0.011649 -0.002865 5.75238 3.24912 21.51472 -0.034436 -0.009217 0.053158 0.98411 4.92147 20.54477 0.006345 0.033238 0.040450 1.04964 3.27951 21.69382 -0.010273 -0.124861 -0.005434 4.58934 -0.02882 20.54477 0.006345 0.033238 0.040450 4.65488 8.22980 21.69382 -0.010273 -0.124861 -0.005434 1.96207 6.07690 19.99271 0.005330 0.028603 -0.034986 1.83555 1.97953 21.69840 0.025353 -0.021218 0.002686 5.56731 1.12661 19.99271 0.005330 0.028603 -0.034986 5.44078 6.92982 21.69840 0.025353 -0.021218 0.002686 2.69102 5.59756 23.42478 -0.011861 0.032844 0.029432 2.47686 3.10930 18.93016 0.010052 0.029775 -0.009192 6.29626 0.64727 23.42478 -0.011861 0.032844 0.029432 6.08209 8.05959 18.93016 0.010052 0.029775 -0.009192 0.05712 -0.50948 23.82358 -0.018415 0.029052 0.004338 0.48508 7.93713 18.91904 -0.000876 0.008389 0.019108 3.66235 4.44082 23.82358 -0.018415 0.029052 0.004338 4.09032 2.98683 18.91904 -0.000876 0.008389 0.019108 ----------------------------------------------------------------------------------- total drift: -0.004707 0.001515 -0.003085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7184146124 eV energy without entropy= -504.7184145588 energy(sigma->0) = -504.71841459 d Force = 0.1354131E-02[ 0.257E-03, 0.245E-02] d Energy = 0.1386567E-02-0.324E-04 d Force = 0.4786714E+01[ 0.481E+01, 0.476E+01] d Ewald = 0.4786759E+01-0.448E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2236441E-02 (-0.8929307E-01) number of electron 319.9999995 magnetization augmentation part 24.2917460 magnetization free energy = -0.499406176201E+03 energy without entropy= -0.499406176162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1659735E-02 (-0.1833023E-02) number of electron 319.9999995 magnetization augmentation part 24.2910350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 1.0829 free energy = -0.499407835935E+03 energy without entropy= -0.499407835895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1125463E-03 (-0.3224074E-04) number of electron 319.9999995 magnetization augmentation part 24.2917263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 1.0170 2.0592 free energy = -0.499407723389E+03 energy without entropy= -0.499407723348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1021840E-04 (-0.2200603E-04) number of electron 319.9999995 magnetization augmentation part 24.2921026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.2823 1.0244 1.0244 free energy = -0.499407713171E+03 energy without entropy= -0.499407713128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2592922E-05 (-0.3591580E-05) number of electron 319.9999995 magnetization augmentation part 24.2921026 magnetization free energy = -0.499407715764E+03 energy without entropy= -0.499407715721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6327 2 -41.6327 3 -44.6273 4 -44.6273 5-100.1053 6 -96.0091 7-100.1053 8 -96.0091 9 -79.8809 10 -75.6638 11 -79.8809 12 -75.6638 13 -80.1973 14 -75.2898 15 -80.1973 16 -75.2898 17 -79.4369 18 -76.1634 19 -79.4369 20 -76.1634 21 -79.7760 22 -75.9065 23 -79.7760 24 -75.9065 25 -78.5613 26 -77.0711 27 -78.5613 28 -77.0711 29 -78.3689 30 -76.6388 31 -78.3689 32 -76.6388 33 -77.5193 34 -77.2672 35 -77.5193 36 -77.2672 37 -80.8097 38 -80.7384 39 -80.8097 40 -80.7384 41 -80.6820 42 -80.6796 43 -80.6820 44 -80.6796 45 -81.6770 46 -79.9398 47 -81.6770 48 -79.9398 49 -42.4934 50 -39.3804 51 -42.4934 52 -39.3804 53 -42.3635 54 -40.4714 55 -42.3635 56 -40.4714 57 -42.3047 58 -39.8601 59 -42.3047 60 -39.8601 61 -41.7355 62 -39.7267 63 -41.7355 64 -39.7267 65 -41.3415 66 -39.6950 67 -41.3415 68 -39.6950 69 -39.9586 70 -40.9775 71 -39.9586 72 -40.9775 73 -43.8007 74 -44.2154 75 -43.8007 76 -44.2154 77 -44.1691 78 -44.0698 79 -44.1691 80 -44.0698 81 -43.9479 82 -44.3359 83 -43.9479 84 -44.3359 85 -43.4789 86 -44.0706 87 -43.4789 88 -44.0706 89 -45.5487 90 -43.3132 91 -45.5487 92 -43.3132 93 -45.4855 94 -43.2795 95 -45.4855 96 -43.2795 E-fermi : -1.7182 XC(G=0): -4.2549 alpha+bet : -3.1374 Fermi energy: -1.7182087039 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5533 2.00000 2 -28.5352 2.00000 3 -26.3937 2.00000 4 -26.3841 2.00000 5 -25.7422 2.00000 6 -25.6431 2.00000 7 -25.5468 2.00000 8 -25.4696 2.00000 9 -25.4684 2.00000 10 -25.2492 2.00000 11 -25.0977 2.00000 12 -25.0707 2.00000 13 -24.6598 2.00000 14 -24.6500 2.00000 15 -24.4190 2.00000 16 -24.4063 2.00000 17 -24.3970 2.00000 18 -24.3831 2.00000 19 -24.3536 2.00000 20 -24.3445 2.00000 21 -24.1696 2.00000 22 -24.0626 2.00000 23 -23.3243 2.00000 24 -23.3031 2.00000 25 -23.0964 2.00000 26 -23.0962 2.00000 27 -22.1309 2.00000 28 -22.1306 2.00000 29 -21.8057 2.00000 30 -21.7983 2.00000 31 -21.6008 2.00000 32 -21.5188 2.00000 33 -21.2930 2.00000 34 -21.1832 2.00000 35 -20.3586 2.00000 36 -20.3021 2.00000 37 -20.2578 2.00000 38 -20.2261 2.00000 39 -20.0919 2.00000 40 -20.0147 2.00000 41 -14.8722 2.00000 42 -14.4699 2.00000 43 -14.2433 2.00000 44 -14.2210 2.00000 45 -13.8892 2.00000 46 -13.7732 2.00000 47 -13.4920 2.00000 48 -13.1674 2.00000 49 -12.9844 2.00000 50 -12.9076 2.00000 51 -12.9062 2.00000 52 -12.8512 2.00000 53 -12.6632 2.00000 54 -12.5747 2.00000 55 -12.1157 2.00000 56 -11.9056 2.00000 57 -11.7642 2.00000 58 -11.6360 2.00000 59 -11.5774 2.00000 60 -11.3502 2.00000 61 -11.2934 2.00000 62 -11.2305 2.00000 63 -11.0012 2.00000 64 -10.8210 2.00000 65 -10.8031 2.00000 66 -10.7804 2.00000 67 -10.6851 2.00000 68 -10.6767 2.00000 69 -10.6185 2.00000 70 -10.4970 2.00000 71 -10.4451 2.00000 72 -10.2214 2.00000 73 -10.1559 2.00000 74 -10.0525 2.00000 75 -10.0511 2.00000 76 -10.0320 2.00000 77 -9.9675 2.00000 78 -9.7858 2.00000 79 -9.7823 2.00000 80 -9.7724 2.00000 81 -9.7278 2.00000 82 -9.6359 2.00000 83 -9.6023 2.00000 84 -9.4529 2.00000 85 -9.1645 2.00000 86 -8.9031 2.00000 87 -8.7186 2.00000 88 -8.7069 2.00000 89 -8.5292 2.00000 90 -8.4980 2.00000 91 -8.4933 2.00000 92 -8.4024 2.00000 93 -8.3981 2.00000 94 -8.3564 2.00000 95 -8.2150 2.00000 96 -8.1541 2.00000 97 -8.1188 2.00000 98 -8.0509 2.00000 99 -7.9977 2.00000 100 -7.9817 2.00000 101 -7.9381 2.00000 102 -7.9283 2.00000 103 -7.8992 2.00000 104 -7.8696 2.00000 105 -7.8288 2.00000 106 -7.7926 2.00000 107 -7.7851 2.00000 108 -7.7529 2.00000 109 -7.7460 2.00000 110 -7.6023 2.00000 111 -7.5371 2.00000 112 -7.4975 2.00000 113 -7.4509 2.00000 114 -7.3029 2.00000 115 -7.1055 2.00000 116 -6.9135 2.00000 117 -6.8086 2.00000 118 -6.7648 2.00000 119 -6.7555 2.00000 120 -6.7225 2.00000 121 -6.7215 2.00000 122 -6.6851 2.00000 123 -6.4725 2.00000 124 -6.4507 2.00000 125 -6.3421 2.00000 126 -6.3149 2.00000 127 -6.2427 2.00000 128 -6.2359 2.00000 129 -6.1952 2.00000 130 -6.0505 2.00000 131 -6.0210 2.00000 132 -5.9935 2.00000 133 -5.4021 2.00000 134 -5.3055 2.00000 135 -5.2957 2.00000 136 -5.1831 2.00000 137 -4.9921 2.00000 138 -4.9396 2.00000 139 -4.8240 2.00000 140 -4.7365 2.00000 141 -4.4957 2.00000 142 -4.4768 2.00000 143 -4.4035 2.00000 144 -4.2626 2.00000 145 -4.2521 2.00000 146 -4.1369 2.00000 147 -3.9156 2.00000 148 -3.8876 2.00000 149 -3.7847 2.00000 150 -3.7762 2.00000 151 -3.6766 2.00000 152 -3.6601 2.00000 153 -3.5445 2.00000 154 -3.4130 2.00000 155 -2.4355 2.00000 156 -2.3778 2.00000 157 -2.2427 2.00000 158 -2.1367 2.00000 159 -1.9243 2.00000 160 -1.8984 2.00000 161 -1.5426 0.00000 162 -0.3472 0.00000 163 -0.0141 0.00000 164 0.3523 0.00000 165 1.0111 0.00000 166 1.2174 0.00000 167 1.4621 0.00000 168 1.8505 0.00000 169 1.9441 0.00000 170 1.9574 0.00000 171 1.9700 0.00000 172 2.1806 0.00000 173 2.4420 0.00000 174 2.5378 0.00000 175 2.6656 0.00000 176 2.7231 0.00000 177 2.8183 0.00000 178 2.9327 0.00000 179 2.9644 0.00000 180 2.9745 0.00000 181 2.9840 0.00000 182 3.1314 0.00000 183 3.1315 0.00000 184 3.2476 0.00000 185 3.2883 0.00000 186 3.4791 0.00000 187 3.5259 0.00000 188 3.7282 0.00000 189 3.7710 0.00000 190 3.7748 0.00000 191 3.8048 0.00000 192 3.9344 0.00000 193 4.0952 0.00000 194 4.1398 0.00000 195 4.1552 0.00000 196 4.2069 0.00000 197 4.3045 0.00000 198 4.4364 0.00000 199 4.4858 0.00000 200 4.6312 0.00000 201 4.6923 0.00000 202 4.8631 0.00000 203 4.9224 0.00000 204 5.0218 0.00000 205 5.1567 0.00000 206 5.2157 0.00000 207 5.2518 0.00000 208 5.2748 0.00000 209 5.2948 0.00000 210 5.3208 0.00000 211 5.4325 0.00000 212 5.4603 0.00000 213 5.5225 0.00000 214 5.5783 0.00000 215 5.6369 0.00000 216 5.6432 0.00000 217 5.7380 0.00000 218 5.7672 0.00000 219 5.7975 0.00000 220 5.8730 0.00000 221 5.9006 0.00000 222 5.9525 0.00000 223 5.9747 0.00000 224 6.0862 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5466 2.00000 2 -28.5375 2.00000 3 -26.3909 2.00000 4 -26.3861 2.00000 5 -25.7235 2.00000 6 -25.6764 2.00000 7 -25.5245 2.00000 8 -25.4871 2.00000 9 -25.4215 2.00000 10 -25.3108 2.00000 11 -25.0992 2.00000 12 -25.0855 2.00000 13 -24.7154 2.00000 14 -24.7012 2.00000 15 -24.4558 2.00000 16 -24.4407 2.00000 17 -24.4126 2.00000 18 -24.4016 2.00000 19 -24.2404 2.00000 20 -24.2083 2.00000 21 -24.1439 2.00000 22 -24.0655 2.00000 23 -23.3195 2.00000 24 -23.3087 2.00000 25 -23.0971 2.00000 26 -23.0970 2.00000 27 -22.1276 2.00000 28 -22.1271 2.00000 29 -21.8349 2.00000 30 -21.8342 2.00000 31 -21.5559 2.00000 32 -21.5143 2.00000 33 -21.2568 2.00000 34 -21.2052 2.00000 35 -20.3393 2.00000 36 -20.3074 2.00000 37 -20.2650 2.00000 38 -20.2524 2.00000 39 -20.0656 2.00000 40 -20.0274 2.00000 41 -14.8513 2.00000 42 -14.6741 2.00000 43 -14.2386 2.00000 44 -14.2268 2.00000 45 -13.9019 2.00000 46 -13.8243 2.00000 47 -13.3460 2.00000 48 -13.3180 2.00000 49 -13.1220 2.00000 50 -13.0460 2.00000 51 -12.8091 2.00000 52 -12.7939 2.00000 53 -12.6434 2.00000 54 -12.5350 2.00000 55 -12.0185 2.00000 56 -11.9576 2.00000 57 -11.6047 2.00000 58 -11.5167 2.00000 59 -11.4899 2.00000 60 -11.3134 2.00000 61 -11.2450 2.00000 62 -11.2154 2.00000 63 -10.9664 2.00000 64 -10.8373 2.00000 65 -10.8208 2.00000 66 -10.7672 2.00000 67 -10.7109 2.00000 68 -10.6585 2.00000 69 -10.6316 2.00000 70 -10.5371 2.00000 71 -10.3100 2.00000 72 -10.2156 2.00000 73 -10.1252 2.00000 74 -10.0711 2.00000 75 -10.0427 2.00000 76 -9.9932 2.00000 77 -9.9806 2.00000 78 -9.9584 2.00000 79 -9.7667 2.00000 80 -9.7513 2.00000 81 -9.7184 2.00000 82 -9.6190 2.00000 83 -9.5433 2.00000 84 -9.4342 2.00000 85 -9.1055 2.00000 86 -8.8929 2.00000 87 -8.8189 2.00000 88 -8.7441 2.00000 89 -8.5757 2.00000 90 -8.5559 2.00000 91 -8.4265 2.00000 92 -8.4094 2.00000 93 -8.3464 2.00000 94 -8.3127 2.00000 95 -8.2173 2.00000 96 -8.1454 2.00000 97 -8.0919 2.00000 98 -8.0863 2.00000 99 -8.0581 2.00000 100 -8.0469 2.00000 101 -8.0463 2.00000 102 -8.0007 2.00000 103 -7.9510 2.00000 104 -7.8677 2.00000 105 -7.8287 2.00000 106 -7.7863 2.00000 107 -7.7148 2.00000 108 -7.7098 2.00000 109 -7.6605 2.00000 110 -7.5753 2.00000 111 -7.5564 2.00000 112 -7.5081 2.00000 113 -7.4537 2.00000 114 -7.4431 2.00000 115 -7.0456 2.00000 116 -7.0010 2.00000 117 -6.8247 2.00000 118 -6.8086 2.00000 119 -6.7609 2.00000 120 -6.7472 2.00000 121 -6.6663 2.00000 122 -6.6067 2.00000 123 -6.4231 2.00000 124 -6.3854 2.00000 125 -6.3447 2.00000 126 -6.3347 2.00000 127 -6.2680 2.00000 128 -6.2187 2.00000 129 -6.1935 2.00000 130 -6.1512 2.00000 131 -6.1108 2.00000 132 -6.0780 2.00000 133 -5.3825 2.00000 134 -5.3406 2.00000 135 -5.2909 2.00000 136 -5.2032 2.00000 137 -4.9731 2.00000 138 -4.9410 2.00000 139 -4.8074 2.00000 140 -4.7705 2.00000 141 -4.4886 2.00000 142 -4.4825 2.00000 143 -4.3502 2.00000 144 -4.2908 2.00000 145 -4.2545 2.00000 146 -4.2119 2.00000 147 -3.9270 2.00000 148 -3.9216 2.00000 149 -3.7605 2.00000 150 -3.7463 2.00000 151 -3.6814 2.00000 152 -3.6795 2.00000 153 -3.5016 2.00000 154 -3.4361 2.00000 155 -2.4074 2.00000 156 -2.3804 2.00000 157 -2.2129 2.00000 158 -2.1604 2.00000 159 -1.9247 2.00000 160 -1.9124 2.00000 161 -1.1894 0.00000 162 -0.4659 0.00000 163 0.3217 0.00000 164 0.3659 0.00000 165 0.7504 0.00000 166 1.1068 0.00000 167 1.5358 0.00000 168 1.5801 0.00000 169 1.7576 0.00000 170 1.8524 0.00000 171 2.1666 0.00000 172 2.3058 0.00000 173 2.4425 0.00000 174 2.4538 0.00000 175 2.5831 0.00000 176 2.6900 0.00000 177 2.7483 0.00000 178 2.8983 0.00000 179 3.0220 0.00000 180 3.0625 0.00000 181 3.1167 0.00000 182 3.1169 0.00000 183 3.2871 0.00000 184 3.3290 0.00000 185 3.3627 0.00000 186 3.4461 0.00000 187 3.5061 0.00000 188 3.7363 0.00000 189 3.7382 0.00000 190 3.8015 0.00000 191 3.8928 0.00000 192 4.0382 0.00000 193 4.1428 0.00000 194 4.1918 0.00000 195 4.2326 0.00000 196 4.3635 0.00000 197 4.4822 0.00000 198 4.5071 0.00000 199 4.5853 0.00000 200 4.6289 0.00000 201 4.7790 0.00000 202 4.7980 0.00000 203 4.8932 0.00000 204 4.9485 0.00000 205 4.9824 0.00000 206 5.0743 0.00000 207 5.1239 0.00000 208 5.1728 0.00000 209 5.2848 0.00000 210 5.4014 0.00000 211 5.4077 0.00000 212 5.4755 0.00000 213 5.5066 0.00000 214 5.5366 0.00000 215 5.6232 0.00000 216 5.6422 0.00000 217 5.7192 0.00000 218 5.7679 0.00000 219 5.8139 0.00000 220 5.8164 0.00000 221 5.8834 0.00000 222 5.9057 0.00000 223 6.0182 0.00000 224 6.0289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5443 2.00000 2 -28.5443 2.00000 3 -26.3889 2.00000 4 -26.3889 2.00000 5 -25.6868 2.00000 6 -25.6868 2.00000 7 -25.5722 2.00000 8 -25.5722 2.00000 9 -25.2656 2.00000 10 -25.2656 2.00000 11 -25.1249 2.00000 12 -25.1249 2.00000 13 -24.6531 2.00000 14 -24.6531 2.00000 15 -24.4081 2.00000 16 -24.4081 2.00000 17 -24.3943 2.00000 18 -24.3943 2.00000 19 -24.3496 2.00000 20 -24.3496 2.00000 21 -24.1118 2.00000 22 -24.1118 2.00000 23 -23.3140 2.00000 24 -23.3140 2.00000 25 -23.0965 2.00000 26 -23.0965 2.00000 27 -22.1308 2.00000 28 -22.1308 2.00000 29 -21.8033 2.00000 30 -21.8033 2.00000 31 -21.5576 2.00000 32 -21.5576 2.00000 33 -21.2423 2.00000 34 -21.2423 2.00000 35 -20.3266 2.00000 36 -20.3266 2.00000 37 -20.2410 2.00000 38 -20.2410 2.00000 39 -20.0543 2.00000 40 -20.0543 2.00000 41 -14.7242 2.00000 42 -14.7242 2.00000 43 -14.2332 2.00000 44 -14.2332 2.00000 45 -13.6578 2.00000 46 -13.6578 2.00000 47 -13.4617 2.00000 48 -13.4617 2.00000 49 -12.9421 2.00000 50 -12.9421 2.00000 51 -12.8826 2.00000 52 -12.8826 2.00000 53 -12.6675 2.00000 54 -12.6675 2.00000 55 -11.9486 2.00000 56 -11.9486 2.00000 57 -11.6337 2.00000 58 -11.6337 2.00000 59 -11.5115 2.00000 60 -11.5115 2.00000 61 -11.2874 2.00000 62 -11.2874 2.00000 63 -10.8905 2.00000 64 -10.8905 2.00000 65 -10.7683 2.00000 66 -10.7683 2.00000 67 -10.7379 2.00000 68 -10.7379 2.00000 69 -10.6295 2.00000 70 -10.6295 2.00000 71 -10.2884 2.00000 72 -10.2884 2.00000 73 -10.0828 2.00000 74 -10.0828 2.00000 75 -10.0123 2.00000 76 -10.0123 2.00000 77 -9.8564 2.00000 78 -9.8564 2.00000 79 -9.7788 2.00000 80 -9.7788 2.00000 81 -9.7070 2.00000 82 -9.7070 2.00000 83 -9.5508 2.00000 84 -9.5508 2.00000 85 -8.9718 2.00000 86 -8.9718 2.00000 87 -8.7219 2.00000 88 -8.7219 2.00000 89 -8.5321 2.00000 90 -8.5321 2.00000 91 -8.4651 2.00000 92 -8.4651 2.00000 93 -8.3773 2.00000 94 -8.3773 2.00000 95 -8.1716 2.00000 96 -8.1716 2.00000 97 -8.0818 2.00000 98 -8.0818 2.00000 99 -8.0415 2.00000 100 -8.0415 2.00000 101 -7.9638 2.00000 102 -7.9638 2.00000 103 -7.8646 2.00000 104 -7.8646 2.00000 105 -7.7878 2.00000 106 -7.7878 2.00000 107 -7.7476 2.00000 108 -7.7476 2.00000 109 -7.5593 2.00000 110 -7.5593 2.00000 111 -7.5424 2.00000 112 -7.5424 2.00000 113 -7.4363 2.00000 114 -7.4363 2.00000 115 -7.0659 2.00000 116 -7.0659 2.00000 117 -6.8343 2.00000 118 -6.8343 2.00000 119 -6.7591 2.00000 120 -6.7591 2.00000 121 -6.6626 2.00000 122 -6.6626 2.00000 123 -6.4132 2.00000 124 -6.4132 2.00000 125 -6.3209 2.00000 126 -6.3209 2.00000 127 -6.2227 2.00000 128 -6.2227 2.00000 129 -6.1276 2.00000 130 -6.1276 2.00000 131 -6.0301 2.00000 132 -6.0301 2.00000 133 -5.3333 2.00000 134 -5.3333 2.00000 135 -5.2257 2.00000 136 -5.2257 2.00000 137 -4.9802 2.00000 138 -4.9802 2.00000 139 -4.7768 2.00000 140 -4.7768 2.00000 141 -4.4730 2.00000 142 -4.4730 2.00000 143 -4.3112 2.00000 144 -4.3112 2.00000 145 -4.2404 2.00000 146 -4.2404 2.00000 147 -3.9169 2.00000 148 -3.9169 2.00000 149 -3.7491 2.00000 150 -3.7491 2.00000 151 -3.6996 2.00000 152 -3.6996 2.00000 153 -3.4713 2.00000 154 -3.4713 2.00000 155 -2.3985 2.00000 156 -2.3985 2.00000 157 -2.1894 2.00000 158 -2.1894 2.00000 159 -1.9168 2.00000 160 -1.9168 2.00000 161 -1.1230 0.00000 162 -1.1230 0.00000 163 0.3979 0.00000 164 0.3979 0.00000 165 1.2100 0.00000 166 1.2100 0.00000 167 1.5604 0.00000 168 1.5604 0.00000 169 1.8507 0.00000 170 1.8507 0.00000 171 2.1082 0.00000 172 2.1082 0.00000 173 2.4422 0.00000 174 2.4422 0.00000 175 2.6372 0.00000 176 2.6372 0.00000 177 2.8704 0.00000 178 2.8704 0.00000 179 3.0114 0.00000 180 3.0114 0.00000 181 3.0832 0.00000 182 3.0832 0.00000 183 3.2165 0.00000 184 3.2165 0.00000 185 3.3658 0.00000 186 3.3658 0.00000 187 3.5606 0.00000 188 3.5606 0.00000 189 3.7691 0.00000 190 3.7691 0.00000 191 3.9399 0.00000 192 3.9399 0.00000 193 4.2588 0.00000 194 4.2588 0.00000 195 4.4004 0.00000 196 4.4004 0.00000 197 4.4928 0.00000 198 4.4928 0.00000 199 4.5895 0.00000 200 4.5895 0.00000 201 4.7586 0.00000 202 4.7586 0.00000 203 4.9437 0.00000 204 4.9437 0.00000 205 4.9765 0.00000 206 4.9765 0.00000 207 5.1363 0.00000 208 5.1363 0.00000 209 5.1893 0.00000 210 5.1893 0.00000 211 5.4293 0.00000 212 5.4293 0.00000 213 5.5343 0.00000 214 5.5343 0.00000 215 5.5787 0.00000 216 5.5787 0.00000 217 5.6393 0.00000 218 5.6393 0.00000 219 5.7846 0.00000 220 5.7846 0.00000 221 5.8870 0.00000 222 5.8870 0.00000 223 5.9276 0.00000 224 5.9276 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5421 2.00000 2 -28.5420 2.00000 3 -26.3892 2.00000 4 -26.3877 2.00000 5 -25.6801 2.00000 6 -25.6630 2.00000 7 -25.5958 2.00000 8 -25.5937 2.00000 9 -25.2644 2.00000 10 -25.2418 2.00000 11 -25.1733 2.00000 12 -25.1100 2.00000 13 -24.7198 2.00000 14 -24.7150 2.00000 15 -24.4528 2.00000 16 -24.4392 2.00000 17 -24.4075 2.00000 18 -24.4066 2.00000 19 -24.2290 2.00000 20 -24.2243 2.00000 21 -24.1116 2.00000 22 -24.0859 2.00000 23 -23.3204 2.00000 24 -23.3074 2.00000 25 -23.0983 2.00000 26 -23.0965 2.00000 27 -22.1292 2.00000 28 -22.1256 2.00000 29 -21.8431 2.00000 30 -21.8316 2.00000 31 -21.5437 2.00000 32 -21.5126 2.00000 33 -21.2616 2.00000 34 -21.2086 2.00000 35 -20.3409 2.00000 36 -20.3080 2.00000 37 -20.2588 2.00000 38 -20.2570 2.00000 39 -20.0700 2.00000 40 -20.0223 2.00000 41 -14.8116 2.00000 42 -14.7499 2.00000 43 -14.2428 2.00000 44 -14.2243 2.00000 45 -13.7709 2.00000 46 -13.7548 2.00000 47 -13.4406 2.00000 48 -13.4125 2.00000 49 -13.1161 2.00000 50 -13.0734 2.00000 51 -12.8471 2.00000 52 -12.7866 2.00000 53 -12.6225 2.00000 54 -12.5662 2.00000 55 -11.8928 2.00000 56 -11.8032 2.00000 57 -11.6931 2.00000 58 -11.6498 2.00000 59 -11.4375 2.00000 60 -11.3283 2.00000 61 -11.3172 2.00000 62 -11.1265 2.00000 63 -10.9816 2.00000 64 -10.8616 2.00000 65 -10.8012 2.00000 66 -10.7845 2.00000 67 -10.7313 2.00000 68 -10.6687 2.00000 69 -10.6641 2.00000 70 -10.5030 2.00000 71 -10.2493 2.00000 72 -10.2181 2.00000 73 -10.0903 2.00000 74 -10.0861 2.00000 75 -10.0488 2.00000 76 -9.9819 2.00000 77 -9.9704 2.00000 78 -9.9551 2.00000 79 -9.7436 2.00000 80 -9.7248 2.00000 81 -9.7012 2.00000 82 -9.6765 2.00000 83 -9.5258 2.00000 84 -9.5097 2.00000 85 -9.0448 2.00000 86 -9.0012 2.00000 87 -8.8083 2.00000 88 -8.7583 2.00000 89 -8.6225 2.00000 90 -8.5560 2.00000 91 -8.4386 2.00000 92 -8.4252 2.00000 93 -8.3139 2.00000 94 -8.3112 2.00000 95 -8.1856 2.00000 96 -8.1784 2.00000 97 -8.1303 2.00000 98 -8.1207 2.00000 99 -8.0485 2.00000 100 -8.0336 2.00000 101 -7.9933 2.00000 102 -7.9891 2.00000 103 -7.8955 2.00000 104 -7.8753 2.00000 105 -7.7983 2.00000 106 -7.7880 2.00000 107 -7.6934 2.00000 108 -7.6664 2.00000 109 -7.6270 2.00000 110 -7.5628 2.00000 111 -7.5565 2.00000 112 -7.5238 2.00000 113 -7.4377 2.00000 114 -7.3980 2.00000 115 -7.1532 2.00000 116 -7.0022 2.00000 117 -6.9538 2.00000 118 -6.7939 2.00000 119 -6.7727 2.00000 120 -6.6910 2.00000 121 -6.6560 2.00000 122 -6.6390 2.00000 123 -6.4362 2.00000 124 -6.4135 2.00000 125 -6.3669 2.00000 126 -6.2579 2.00000 127 -6.2487 2.00000 128 -6.2301 2.00000 129 -6.1935 2.00000 130 -6.1522 2.00000 131 -6.0955 2.00000 132 -6.0876 2.00000 133 -5.3945 2.00000 134 -5.3239 2.00000 135 -5.2955 2.00000 136 -5.1710 2.00000 137 -4.9845 2.00000 138 -4.9107 2.00000 139 -4.8161 2.00000 140 -4.8084 2.00000 141 -4.5269 2.00000 142 -4.4098 2.00000 143 -4.3673 2.00000 144 -4.3106 2.00000 145 -4.2349 2.00000 146 -4.2154 2.00000 147 -3.9294 2.00000 148 -3.9128 2.00000 149 -3.8040 2.00000 150 -3.7164 2.00000 151 -3.6946 2.00000 152 -3.6881 2.00000 153 -3.4831 2.00000 154 -3.4339 2.00000 155 -2.4187 2.00000 156 -2.3794 2.00000 157 -2.2219 2.00000 158 -2.1450 2.00000 159 -1.9260 2.00000 160 -1.9069 2.00000 161 -0.9220 0.00000 162 -0.7708 0.00000 163 0.2015 0.00000 164 0.2630 0.00000 165 0.8890 0.00000 166 1.0720 0.00000 167 1.5746 0.00000 168 1.6517 0.00000 169 2.0095 0.00000 170 2.0545 0.00000 171 2.0735 0.00000 172 2.2358 0.00000 173 2.4676 0.00000 174 2.5252 0.00000 175 2.6039 0.00000 176 2.6633 0.00000 177 2.8380 0.00000 178 2.8763 0.00000 179 2.9568 0.00000 180 3.0949 0.00000 181 3.1323 0.00000 182 3.1421 0.00000 183 3.1936 0.00000 184 3.2324 0.00000 185 3.3109 0.00000 186 3.3917 0.00000 187 3.6239 0.00000 188 3.6330 0.00000 189 3.6821 0.00000 190 3.7380 0.00000 191 3.8529 0.00000 192 3.8686 0.00000 193 4.1518 0.00000 194 4.1568 0.00000 195 4.3170 0.00000 196 4.3679 0.00000 197 4.4543 0.00000 198 4.4674 0.00000 199 4.6426 0.00000 200 4.6777 0.00000 201 4.7916 0.00000 202 4.8157 0.00000 203 4.8444 0.00000 204 4.9454 0.00000 205 5.0017 0.00000 206 5.0022 0.00000 207 5.0661 0.00000 208 5.1775 0.00000 209 5.2421 0.00000 210 5.3554 0.00000 211 5.3948 0.00000 212 5.4749 0.00000 213 5.5409 0.00000 214 5.5808 0.00000 215 5.6325 0.00000 216 5.6375 0.00000 217 5.6726 0.00000 218 5.7154 0.00000 219 5.7533 0.00000 220 5.8051 0.00000 221 5.8494 0.00000 222 5.8625 0.00000 223 5.9537 0.00000 224 6.0103 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.002 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.002 0.002 10.343 -0.003 -0.010 10.346 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.002 0.002 10.343 -0.003 0.003 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.045 0.013 -0.002 0.005 -0.003 0.011 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.013 -0.004 0.013 -0.001 0.006 -0.009 0.119 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.011 -0.001 -0.006 -0.004 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.023 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.31452 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78686.85863 79012.65991-85573.23389 -366.67679 380.76839 291.83663 Hartree 83431.50665 83747.48996-77798.38182 -180.00606 190.22993 178.58560 E(xc) -1470.57949 -1470.21680 -1473.90751 -0.88145 0.95713 0.75220 Local ************************159002.62017 509.97876 -535.70387 -449.74811 n-local -842.90692 -835.57151 -856.66482 -3.13000 1.01256 0.82564 augment 206.49936 209.24910 220.20236 2.37367 -2.31227 -1.23076 Kinetic 6059.21085 6085.62986 6269.57364 39.23339 -35.03017 -21.71532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71400 -6.41768 -5.79515 0.08563 -0.17443 -0.00585 ------------------------------------------------------------------------------------- Total 3.55072 0.85953 -2.84837 0.97715 -0.25274 -0.69997 in kB 3.06499 0.74195 -2.45872 0.84347 -0.21817 -0.60422 external pressure = 0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.344E+01 0.308E+01 0.145E+03 -.290E+01 -.252E+01 -.147E+03 -.497E+00 -.584E+00 0.154E+01 -.120E-04 -.327E-03 0.558E-03 0.344E+01 0.308E+01 0.145E+03 -.290E+01 -.252E+01 -.147E+03 -.497E+00 -.584E+00 0.154E+01 -.120E-04 -.327E-03 0.558E-03 -.228E+00 0.723E+00 -.277E+03 0.786E-02 -.130E+01 0.276E+03 0.212E+00 0.579E+00 0.992E+00 0.109E-03 0.177E-03 -.132E-02 -.228E+00 0.723E+00 -.277E+03 0.786E-02 -.130E+01 0.276E+03 0.212E+00 0.579E+00 0.992E+00 0.109E-03 0.177E-03 -.132E-02 -.119E+02 -.786E+01 -.289E+03 0.103E+02 0.925E+01 0.283E+03 0.164E+01 -.140E+01 0.587E+01 0.749E-04 -.294E-03 -.307E-02 0.634E+01 0.519E+01 0.991E+03 -.748E+01 -.786E+01 -.997E+03 0.117E+01 0.273E+01 0.615E+01 -.930E-03 -.189E-02 0.304E-02 -.119E+02 -.786E+01 -.289E+03 0.103E+02 0.925E+01 0.283E+03 0.164E+01 -.140E+01 0.587E+01 0.745E-04 -.294E-03 -.307E-02 0.634E+01 0.519E+01 0.991E+03 -.748E+01 -.786E+01 -.997E+03 0.117E+01 0.273E+01 0.615E+01 -.930E-03 -.189E-02 0.304E-02 -.187E+03 0.107E+03 -.169E+03 0.222E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.238E-02 0.644E-03 -.382E-03 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.256E+02 0.185E+02 -.729E-03 -.337E-02 0.234E-02 -.187E+03 0.107E+03 -.169E+03 0.222E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.109E+02 0.238E-02 0.644E-03 -.382E-03 0.214E+03 -.143E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.256E+02 0.185E+02 -.729E-03 -.337E-02 0.234E-02 -.214E+02 -.896E+02 -.853E+03 0.241E+02 0.101E+03 0.884E+03 -.272E+01 -.110E+02 -.304E+02 0.213E-02 -.186E-02 -.104E-02 -.166E+02 0.234E+03 0.125E+04 0.201E+02 -.276E+03 -.128E+04 -.351E+01 0.421E+02 0.330E+02 -.842E-03 0.390E-02 0.805E-02 -.214E+02 -.896E+02 -.853E+03 0.241E+02 0.101E+03 0.884E+03 -.272E+01 -.110E+02 -.304E+02 0.213E-02 -.186E-02 -.104E-02 -.166E+02 0.234E+03 0.125E+04 0.201E+02 -.276E+03 -.128E+04 -.351E+01 0.421E+02 0.330E+02 -.842E-03 0.390E-02 0.805E-02 0.132E+02 -.201E+03 0.386E+02 -.169E+02 0.241E+03 -.697E+02 0.373E+01 -.404E+02 0.310E+02 0.194E-02 0.273E-02 -.472E-03 0.609E+02 0.992E+02 0.478E+03 -.659E+02 -.112E+03 -.449E+03 0.496E+01 0.132E+02 -.294E+02 -.716E-03 0.714E-03 -.304E-02 0.132E+02 -.201E+03 0.386E+02 -.169E+02 0.241E+03 -.697E+02 0.373E+01 -.404E+02 0.310E+02 0.194E-02 0.273E-02 -.472E-03 0.609E+02 0.992E+02 0.478E+03 -.659E+02 -.112E+03 -.449E+03 0.496E+01 0.132E+02 -.294E+02 -.716E-03 0.714E-03 -.304E-02 0.174E+03 0.146E+03 -.249E+03 -.208E+03 -.173E+03 0.243E+03 0.343E+02 0.270E+02 0.672E+01 0.250E-02 0.160E-03 -.270E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.739E+01 -.392E-03 -.141E-02 0.215E-02 0.174E+03 0.146E+03 -.249E+03 -.208E+03 -.173E+03 0.243E+03 0.343E+02 0.270E+02 0.672E+01 0.250E-02 0.160E-03 -.270E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.739E+01 -.393E-03 -.141E-02 0.215E-02 -.776E+01 -.143E+02 0.200E+03 -.658E+01 0.913E+01 -.235E+03 0.144E+02 0.514E+01 0.357E+02 -.113E-02 -.263E-02 0.238E-02 0.154E+02 0.295E+02 0.591E+03 -.641E+01 -.411E+02 -.564E+03 -.903E+01 0.115E+02 -.264E+02 0.166E-03 -.521E-02 -.603E-03 -.776E+01 -.143E+02 0.200E+03 -.658E+01 0.913E+01 -.235E+03 0.144E+02 0.514E+01 0.357E+02 -.113E-02 -.263E-02 0.238E-02 0.154E+02 0.295E+02 0.591E+03 -.641E+01 -.411E+02 -.564E+03 -.903E+01 0.115E+02 -.264E+02 0.166E-03 -.521E-02 -.603E-03 -.399E+02 0.411E+02 0.925E+02 0.773E+02 -.478E+02 -.759E+02 -.373E+02 0.671E+01 -.166E+02 -.473E-02 -.295E-03 -.179E-02 0.463E+02 -.549E+02 0.738E+03 -.697E+02 0.621E+02 -.727E+03 0.234E+02 -.722E+01 -.110E+02 -.264E-04 -.231E-02 0.503E-02 -.399E+02 0.411E+02 0.925E+02 0.773E+02 -.478E+02 -.759E+02 -.373E+02 0.671E+01 -.166E+02 -.473E-02 -.295E-03 -.179E-02 0.463E+02 -.549E+02 0.738E+03 -.697E+02 0.621E+02 -.727E+03 0.234E+02 -.722E+01 -.110E+02 -.266E-04 -.231E-02 0.503E-02 0.567E+02 -.341E+02 0.167E+03 -.773E+02 0.430E+02 -.136E+03 0.206E+02 -.886E+01 -.311E+02 -.203E-02 -.295E-02 -.205E-02 -.576E+02 -.966E+01 0.521E+03 0.439E+02 -.323E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.434E-02 0.225E-03 0.174E-02 0.567E+02 -.341E+02 0.167E+03 -.773E+02 0.430E+02 -.136E+03 0.206E+02 -.886E+01 -.311E+02 -.203E-02 -.295E-02 -.205E-02 -.576E+02 -.966E+01 0.521E+03 0.439E+02 -.323E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.434E-02 0.224E-03 0.174E-02 0.333E+01 -.895E+01 -.750E+03 -.208E+02 0.110E+02 0.778E+03 0.175E+02 -.204E+01 -.285E+02 0.133E-02 -.495E-03 -.257E-02 0.300E+02 0.663E+01 -.108E+04 -.495E+02 0.107E+02 0.111E+04 0.194E+02 -.174E+02 -.276E+02 -.825E-03 -.718E-03 -.234E-02 0.333E+01 -.895E+01 -.750E+03 -.208E+02 0.110E+02 0.778E+03 0.175E+02 -.204E+01 -.285E+02 0.133E-02 -.496E-03 -.257E-02 0.300E+02 0.663E+01 -.108E+04 -.495E+02 0.107E+02 0.111E+04 0.194E+02 -.174E+02 -.276E+02 -.825E-03 -.718E-03 -.234E-02 0.219E+01 -.778E+00 -.789E+03 0.133E+02 0.281E+01 0.816E+03 -.155E+02 -.200E+01 -.272E+02 0.325E-02 0.366E-02 -.362E-02 -.319E+02 0.174E+02 -.108E+04 0.573E+02 -.336E+01 0.111E+04 -.253E+02 -.141E+02 -.273E+02 -.810E-02 0.815E-02 -.110E-01 0.219E+01 -.778E+00 -.789E+03 0.133E+02 0.281E+01 0.816E+03 -.155E+02 -.200E+01 -.272E+02 0.325E-02 0.366E-02 -.362E-02 -.319E+02 0.174E+02 -.108E+04 0.573E+02 -.336E+01 0.111E+04 -.253E+02 -.141E+02 -.273E+02 -.810E-02 0.815E-02 -.110E-01 -.328E+02 -.407E+02 -.110E+04 0.587E+02 0.511E+02 0.107E+04 -.258E+02 -.104E+02 0.324E+02 0.200E-02 -.170E-03 0.477E-03 0.535E+01 -.108E+02 -.397E+03 -.385E+01 0.261E+02 0.421E+03 -.146E+01 -.153E+02 -.244E+02 -.230E-02 0.166E-02 -.647E-02 -.328E+02 -.407E+02 -.110E+04 0.587E+02 0.511E+02 0.107E+04 -.258E+02 -.104E+02 0.324E+02 0.200E-02 -.169E-03 0.477E-03 0.535E+01 -.108E+02 -.397E+03 -.385E+01 0.261E+02 0.421E+03 -.146E+01 -.153E+02 -.244E+02 -.230E-02 0.166E-02 -.648E-02 0.112E+02 -.518E+02 -.251E+02 -.131E+02 0.581E+02 0.304E+02 0.191E+01 -.627E+01 -.519E+01 0.646E-04 -.951E-04 -.213E-03 0.155E+01 0.121E+02 0.174E+03 0.171E+00 -.150E+02 -.179E+03 -.173E+01 0.289E+01 0.459E+01 -.942E-04 0.188E-04 0.791E-03 0.112E+02 -.518E+02 -.251E+02 -.131E+02 0.581E+02 0.304E+02 0.191E+01 -.627E+01 -.519E+01 0.646E-04 -.951E-04 -.213E-03 0.155E+01 0.121E+02 0.174E+03 0.171E+00 -.150E+02 -.179E+03 -.173E+01 0.289E+01 0.459E+01 -.942E-04 0.187E-04 0.791E-03 -.505E+02 0.320E+02 -.417E+01 0.567E+02 -.365E+02 0.747E+01 -.619E+01 0.449E+01 -.327E+01 0.837E-05 -.797E-04 -.228E-03 0.411E+02 -.234E+02 0.133E+03 -.465E+02 0.285E+02 -.135E+03 0.539E+01 -.505E+01 0.206E+01 -.506E-04 -.302E-04 0.280E-03 -.505E+02 0.320E+02 -.417E+01 0.567E+02 -.365E+02 0.747E+01 -.619E+01 0.449E+01 -.327E+01 0.853E-05 -.798E-04 -.228E-03 0.411E+02 -.234E+02 0.133E+03 -.465E+02 0.285E+02 -.135E+03 0.539E+01 -.505E+01 0.206E+01 -.508E-04 -.300E-04 0.280E-03 0.556E+02 0.536E+02 0.454E+02 -.618E+02 -.590E+02 -.472E+02 0.619E+01 0.536E+01 0.177E+01 -.888E-05 0.629E-04 -.121E-03 -.357E+02 -.242E+02 0.113E+03 0.419E+02 0.281E+02 -.113E+03 -.614E+01 -.386E+01 -.376E+00 0.207E-03 0.149E-03 0.410E-03 0.556E+02 0.536E+02 0.454E+02 -.618E+02 -.590E+02 -.472E+02 0.619E+01 0.536E+01 0.177E+01 -.882E-05 0.629E-04 -.121E-03 -.357E+02 -.242E+02 0.113E+03 0.419E+02 0.281E+02 -.113E+03 -.614E+01 -.386E+01 -.376E+00 0.207E-03 0.149E-03 0.410E-03 0.265E+02 -.551E+02 0.259E+02 -.296E+02 0.622E+02 -.268E+02 0.307E+01 -.707E+01 0.998E+00 -.404E-03 0.153E-03 -.135E-03 -.948E+01 0.222E+02 0.190E+03 0.101E+02 -.277E+02 -.195E+03 -.663E+00 0.548E+01 0.470E+01 -.368E-04 -.789E-04 0.521E-03 0.265E+02 -.551E+02 0.259E+02 -.296E+02 0.622E+02 -.268E+02 0.307E+01 -.707E+01 0.998E+00 -.404E-03 0.153E-03 -.135E-03 -.948E+01 0.222E+02 0.190E+03 0.101E+02 -.277E+02 -.195E+03 -.663E+00 0.548E+01 0.470E+01 -.368E-04 -.789E-04 0.521E-03 -.673E+02 -.211E+02 0.746E+02 0.744E+02 0.226E+02 -.778E+02 -.717E+01 -.153E+01 0.316E+01 -.119E-03 -.976E-04 0.203E-03 0.764E+00 -.261E+01 0.162E+03 -.411E+01 0.315E+01 -.167E+03 0.337E+01 -.530E+00 0.471E+01 -.173E-03 0.492E-04 0.202E-03 -.673E+02 -.211E+02 0.746E+02 0.744E+02 0.226E+02 -.778E+02 -.717E+01 -.153E+01 0.316E+01 -.119E-03 -.976E-04 0.203E-03 0.764E+00 -.261E+01 0.162E+03 -.411E+01 0.315E+01 -.167E+03 0.337E+01 -.530E+00 0.471E+01 -.173E-03 0.491E-04 0.202E-03 0.299E+02 0.247E+02 0.819E+02 -.320E+02 -.284E+02 -.857E+02 0.216E+01 0.369E+01 0.378E+01 -.823E-04 0.109E-03 0.389E-03 -.598E+02 -.335E+02 0.114E+03 0.667E+02 0.374E+02 -.115E+03 -.685E+01 -.393E+01 0.157E+01 0.195E-03 0.716E-04 0.382E-03 0.299E+02 0.247E+02 0.819E+02 -.320E+02 -.284E+02 -.857E+02 0.216E+01 0.369E+01 0.378E+01 -.823E-04 0.110E-03 0.389E-03 -.598E+02 -.335E+02 0.114E+03 0.667E+02 0.374E+02 -.115E+03 -.685E+01 -.393E+01 0.157E+01 0.195E-03 0.715E-04 0.382E-03 0.411E+01 -.199E+02 -.386E+02 -.536E+01 0.241E+02 0.328E+02 0.128E+01 -.415E+01 0.575E+01 -.112E-03 0.364E-04 -.639E-03 0.163E+02 0.636E+02 -.151E+03 -.167E+02 -.709E+02 0.148E+03 0.416E+00 0.730E+01 0.228E+01 0.155E-03 0.148E-03 -.481E-03 0.411E+01 -.199E+02 -.386E+02 -.536E+01 0.241E+02 0.328E+02 0.128E+01 -.415E+01 0.575E+01 -.112E-03 0.364E-04 -.639E-03 0.163E+02 0.636E+02 -.151E+03 -.167E+02 -.709E+02 0.148E+03 0.416E+00 0.730E+01 0.228E+01 0.155E-03 0.148E-03 -.481E-03 -.496E+02 0.133E+02 -.103E+03 0.560E+02 -.172E+02 0.101E+03 -.627E+01 0.394E+01 0.140E+01 -.223E-03 0.921E-04 -.588E-03 -.493E+02 -.183E+02 -.146E+03 0.554E+02 0.206E+02 0.143E+03 -.614E+01 -.231E+01 0.327E+01 -.115E-03 -.170E-03 -.562E-03 -.496E+02 0.133E+02 -.103E+03 0.560E+02 -.172E+02 0.101E+03 -.627E+01 0.394E+01 0.140E+01 -.223E-03 0.919E-04 -.589E-03 -.493E+02 -.183E+02 -.146E+03 0.554E+02 0.206E+02 0.143E+03 -.614E+01 -.231E+01 0.327E+01 -.114E-03 -.170E-03 -.562E-03 0.449E+02 0.147E+02 -.103E+03 -.507E+02 -.186E+02 0.101E+03 0.579E+01 0.390E+01 0.171E+01 0.821E-04 -.614E-04 -.675E-03 0.566E+02 -.237E+02 -.153E+03 -.634E+02 0.266E+02 0.150E+03 0.672E+01 -.297E+01 0.278E+01 0.263E-04 0.505E-04 -.732E-03 0.449E+02 0.147E+02 -.103E+03 -.507E+02 -.186E+02 0.101E+03 0.579E+01 0.390E+01 0.171E+01 0.821E-04 -.613E-04 -.675E-03 0.566E+02 -.237E+02 -.153E+03 -.634E+02 0.266E+02 0.150E+03 0.672E+01 -.297E+01 0.278E+01 0.265E-04 0.505E-04 -.732E-03 -.429E+01 -.145E+02 -.498E+02 0.544E+01 0.185E+02 0.446E+02 -.117E+01 -.390E+01 0.518E+01 0.168E-03 -.239E-05 -.437E-03 -.795E+01 0.640E+02 -.148E+03 0.759E+01 -.713E+02 0.145E+03 0.386E+00 0.724E+01 0.255E+01 -.467E-03 -.342E-03 -.105E-02 -.429E+01 -.145E+02 -.498E+02 0.544E+01 0.185E+02 0.446E+02 -.117E+01 -.390E+01 0.518E+01 0.168E-03 -.230E-05 -.437E-03 -.795E+01 0.640E+02 -.148E+03 0.759E+01 -.713E+02 0.145E+03 0.386E+00 0.724E+01 0.255E+01 -.466E-03 -.342E-03 -.105E-02 0.675E+02 -.452E+02 -.211E+03 -.743E+02 0.497E+02 0.214E+03 0.682E+01 -.442E+01 -.229E+01 0.672E-04 0.524E-04 -.166E-03 0.378E+02 0.113E+02 -.686E+01 -.445E+02 -.129E+02 0.292E+01 0.667E+01 0.167E+01 0.386E+01 0.462E-04 0.648E-04 -.695E-03 0.675E+02 -.452E+02 -.211E+03 -.743E+02 0.497E+02 0.214E+03 0.682E+01 -.442E+01 -.229E+01 0.672E-04 0.524E-04 -.166E-03 0.378E+02 0.113E+02 -.686E+01 -.445E+02 -.129E+02 0.292E+01 0.667E+01 0.167E+01 0.386E+01 0.461E-04 0.648E-04 -.695E-03 -.179E+02 0.539E+02 -.244E+03 0.197E+02 -.597E+02 0.250E+03 -.177E+01 0.587E+01 -.581E+01 0.235E-03 0.241E-04 -.199E-03 -.328E+02 0.219E+02 -.505E+01 0.391E+02 -.246E+02 0.109E+01 -.630E+01 0.267E+01 0.394E+01 -.179E-04 -.123E-04 -.913E-03 -.179E+02 0.539E+02 -.244E+03 0.197E+02 -.597E+02 0.250E+03 -.177E+01 0.587E+01 -.581E+01 0.235E-03 0.241E-04 -.199E-03 -.328E+02 0.219E+02 -.505E+01 0.391E+02 -.246E+02 0.109E+01 -.630E+01 0.267E+01 0.394E+01 -.179E-04 -.123E-04 -.913E-03 ----------------------------------------------------------------------------------------------- 0.381E+01 0.481E+02 0.146E+03 -.497E-12 0.750E-12 -.248E-11 -.381E+01 -.481E+02 -.146E+03 -.636E-02 -.357E-02 -.427E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25736 -0.10438 15.11635 0.044941 -0.001921 0.022760 3.34788 4.84591 15.11635 0.044941 -0.001921 0.022760 6.98867 9.12442 21.22261 -0.009607 -0.002354 -0.013277 3.38344 4.17412 21.22261 -0.009607 -0.002354 -0.013277 3.25249 8.18883 19.00917 0.009516 -0.007240 -0.008781 3.79957 1.51399 12.62899 0.030191 0.058945 -0.006485 6.85773 3.23854 19.00917 0.009516 -0.007240 -0.008781 0.19433 6.46428 12.62899 0.030191 0.058945 -0.006485 0.88942 2.45137 18.76208 -0.007268 0.028475 0.031671 6.30199 7.39449 12.31100 -0.050454 -0.025638 -0.031538 4.49465 7.40167 18.76208 -0.007268 0.028475 0.031671 2.69676 2.44420 12.31100 -0.050454 -0.025638 -0.031538 3.36259 8.75585 20.47080 0.001234 -0.016619 -0.025397 3.89528 0.35500 11.77594 -0.044782 0.008431 0.053604 6.96783 3.80556 20.47080 0.001234 -0.016619 -0.025397 0.29004 5.30530 11.77594 -0.044782 0.008431 0.053604 3.09086 9.32189 18.12661 0.020429 0.016234 -0.025175 3.56185 1.00218 14.10517 -0.009994 -0.057423 -0.089282 6.69609 4.37159 18.12661 0.020429 0.016234 -0.025175 -0.04338 5.95248 14.10517 -0.009994 -0.057423 -0.089282 2.09600 7.26475 18.99597 -0.028789 -0.015080 -0.014123 5.09348 2.29308 12.69642 0.084034 -0.005846 0.014184 5.70123 2.31445 18.99597 -0.028789 -0.015080 -0.014123 1.48824 7.24338 12.69642 0.084034 -0.005846 0.014184 1.11279 0.63039 16.52574 0.028937 -0.012538 0.017342 5.40603 8.79652 14.21221 -0.030443 0.010547 -0.000741 4.71802 5.58069 16.52574 0.028937 -0.012538 0.017342 1.80080 3.84623 14.21221 -0.030443 0.010547 -0.000741 1.84400 5.22701 16.63754 -0.001881 0.011070 0.018150 4.86218 4.61419 13.86156 0.013924 0.008766 0.010022 5.44924 0.27672 16.63754 -0.001881 0.011070 0.018150 1.25695 9.56449 13.86156 0.013924 0.008766 0.010022 0.52458 7.71243 15.87855 0.007512 0.017414 -0.011150 6.69220 1.91112 14.62982 0.000933 -0.001470 -0.015221 4.12981 2.76214 15.87855 0.007512 0.017414 -0.011150 3.08697 6.86141 14.62982 0.000933 -0.001470 -0.015221 1.28659 0.59628 20.64085 -0.038973 0.005339 -0.012867 1.31147 7.89354 21.97754 -0.013681 -0.015959 0.000693 4.89182 5.54657 20.64085 -0.038973 0.005339 -0.012867 4.91671 2.94325 21.97754 -0.013681 -0.015959 0.000693 1.78982 5.46955 20.79225 0.027872 0.027746 -0.021154 1.89296 2.91019 22.04397 -0.039490 -0.041491 -0.082009 5.39506 0.51925 20.79225 0.027872 0.027746 -0.021154 5.49820 7.86048 22.04397 -0.039490 -0.041491 -0.082009 3.48240 5.11041 23.14075 -0.002182 -0.009234 0.011969 3.30827 3.32749 19.41691 0.028289 0.002252 0.016000 7.08763 0.16011 23.14075 -0.002182 -0.009234 0.011969 6.91350 8.27779 19.41691 0.028289 0.002252 0.016000 0.90408 1.34950 17.14733 0.012133 0.006238 0.020373 5.72884 8.26803 13.37216 -0.000076 0.006425 0.007171 4.50931 6.29979 17.14733 0.012133 0.006238 0.020373 2.12360 3.31774 13.37216 -0.000076 0.006425 0.007171 1.83615 0.11539 16.93005 -0.004938 -0.010285 0.010273 4.71355 9.45357 13.93462 0.009331 -0.028167 -0.004622 5.44138 5.06569 16.93005 -0.004938 -0.010285 0.010273 1.10832 4.50327 13.93462 0.009331 -0.028167 -0.004622 1.11368 4.61729 16.42789 0.014605 -0.021492 -0.031812 5.71510 5.13563 13.90623 -0.015103 -0.002734 0.012168 4.71892 9.56759 16.42789 0.014605 -0.021492 -0.031812 2.10987 0.18533 13.90623 -0.015103 -0.002734 0.012168 1.43543 6.12087 16.50116 0.034740 -0.029234 0.023264 4.96825 3.84948 13.22129 -0.024840 -0.000014 0.013243 5.04066 1.17057 16.50116 0.034740 -0.029234 0.023264 1.36301 8.79977 13.22129 -0.024840 -0.000014 0.013243 1.41021 7.89677 15.48483 -0.015552 0.014495 -0.001555 6.09055 2.01744 13.78772 0.000068 0.010167 -0.004283 5.01544 2.94647 15.48483 -0.015552 0.014495 -0.001555 2.48531 6.96774 13.78772 0.000068 0.010167 -0.004283 0.16261 7.03527 15.16743 0.001705 0.007994 0.003283 0.31606 2.39071 14.42599 -0.008558 -0.002859 0.002317 3.76785 2.08497 15.16743 0.001705 0.007994 0.003283 3.92129 7.34100 14.42599 -0.008558 -0.002859 0.002317 1.11610 1.17240 19.83353 0.024797 0.033086 0.021650 1.26525 6.94976 21.67011 -0.015800 0.004907 0.009832 4.72134 6.12270 19.83353 0.024797 0.033086 0.021650 4.87048 1.99946 21.67011 -0.015800 0.004907 0.009832 2.11152 0.07498 20.44321 0.037587 0.009722 -0.002705 2.14705 8.19932 21.51757 -0.019025 -0.001821 0.041966 5.71675 5.02527 20.44321 0.037587 0.009722 -0.002705 5.75228 3.24902 21.51757 -0.019025 -0.001821 0.041966 0.98452 4.92338 20.54527 0.011587 0.034545 0.041169 1.04845 3.27651 21.68391 -0.048161 -0.097413 -0.018826 4.58975 -0.02692 20.54527 0.011587 0.034545 0.041169 4.65369 8.22681 21.68391 -0.048161 -0.097413 -0.018826 1.96325 6.07815 19.99198 0.000512 0.019042 -0.020992 1.83669 1.97912 21.70051 0.031356 0.011348 0.013406 5.56848 1.12785 19.99198 0.000512 0.019042 -0.020992 5.44192 6.92941 21.70051 0.031356 0.011348 0.013406 2.69144 5.59964 23.42451 0.008947 0.019291 0.021934 2.47782 3.10979 18.93034 -0.034287 0.016895 -0.037721 6.29668 0.64934 23.42451 0.008947 0.019291 0.021934 6.08306 8.06008 18.93034 -0.034287 0.016895 -0.037721 0.05518 -0.50881 23.82468 -0.013240 0.009814 0.023987 0.48566 7.93829 18.91934 -0.008054 0.007644 0.017289 3.66041 4.44148 23.82468 -0.013240 0.009814 0.023987 4.09089 2.98800 18.91934 -0.008054 0.007644 0.017289 ----------------------------------------------------------------------------------- total drift: -0.006788 -0.000780 -0.001263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7222319074 eV energy without entropy= -504.7222318650 energy(sigma->0) = -504.72223189 d Force = 0.3802788E-02[ 0.285E-02, 0.476E-02] d Energy = 0.3817295E-02-0.145E-04 d Force =-0.8330056E+00[-0.822E+00,-0.844E+00] d Ewald =-0.8330083E+00 0.271E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003817 1 .order -0.003803 -0.004756 -0.002850 (g-gl).g = 0.127E-01 g.g = 0.156E-01 gl.gl = 0.302E-01 g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho = 0.142E-02 gamma = 0.41961 trial = 0.29418 opt step = 0.73416 (harmonic = 0.73416) maximal distance =0.00711068 next E = -504.724349 (d E = -0.00593) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1371460E-02 (-0.1994544E+00) number of electron 319.9999993 magnetization augmentation part 24.2959635 magnetization free energy = -0.499406341711E+03 energy without entropy= -0.499406341682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3709734E-02 (-0.4093230E-02) number of electron 319.9999993 magnetization augmentation part 24.2950016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 1.0905 free energy = -0.499410051444E+03 energy without entropy= -0.499410051412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2586406E-03 (-0.7113901E-04) number of electron 319.9999993 magnetization augmentation part 24.2959503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 1.0149 2.0702 free energy = -0.499409792804E+03 energy without entropy= -0.499409792769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2827113E-04 (-0.4937366E-04) number of electron 319.9999993 magnetization augmentation part 24.2964553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 2.2811 1.0333 1.0333 free energy = -0.499409764533E+03 energy without entropy= -0.499409764493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3845409E-05 (-0.8143000E-05) number of electron 319.9999993 magnetization augmentation part 24.2964553 magnetization free energy = -0.499409768378E+03 energy without entropy= -0.499409768337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6400 2 -41.6400 3 -44.6285 4 -44.6285 5-100.1083 6 -96.0066 7-100.1083 8 -96.0066 9 -79.8752 10 -75.6535 11 -79.8752 12 -75.6535 13 -80.1983 14 -75.2961 15 -80.1983 16 -75.2961 17 -79.4370 18 -76.1718 19 -79.4370 20 -76.1718 21 -79.7944 22 -75.8962 23 -79.7944 24 -75.8962 25 -78.5673 26 -77.0789 27 -78.5673 28 -77.0789 29 -78.3737 30 -76.6345 31 -78.3737 32 -76.6345 33 -77.5358 34 -77.2578 35 -77.5358 36 -77.2578 37 -80.8164 38 -80.7437 39 -80.8164 40 -80.7437 41 -80.6824 42 -80.6677 43 -80.6824 44 -80.6677 45 -81.6770 46 -79.9436 47 -81.6770 48 -79.9436 49 -42.4934 50 -39.3922 51 -42.4934 52 -39.3922 53 -42.3729 54 -40.4911 55 -42.3729 56 -40.4911 57 -42.3376 58 -39.8494 59 -42.3376 60 -39.8494 61 -41.7253 62 -39.7197 63 -41.7253 64 -39.7197 65 -41.3610 66 -39.6710 67 -41.3610 68 -39.6710 69 -39.9873 70 -40.9719 71 -39.9873 72 -40.9719 73 -43.8184 74 -44.2188 75 -43.8184 76 -44.2188 77 -44.1763 78 -44.0864 79 -44.1763 80 -44.0864 81 -43.9509 82 -44.3258 83 -43.9509 84 -44.3258 85 -43.4739 86 -44.0561 87 -43.4739 88 -44.0561 89 -45.5386 90 -43.3366 91 -45.5386 92 -43.3366 93 -45.4962 94 -43.2871 95 -45.4962 96 -43.2871 E-fermi : -1.7177 XC(G=0): -4.2599 alpha+bet : -3.1374 Fermi energy: -1.7177150360 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5587 2.00000 2 -28.5407 2.00000 3 -26.3938 2.00000 4 -26.3842 2.00000 5 -25.7461 2.00000 6 -25.6483 2.00000 7 -25.5515 2.00000 8 -25.4732 2.00000 9 -25.4706 2.00000 10 -25.2507 2.00000 11 -25.0987 2.00000 12 -25.0716 2.00000 13 -24.6667 2.00000 14 -24.6573 2.00000 15 -24.4246 2.00000 16 -24.4127 2.00000 17 -24.4026 2.00000 18 -24.3845 2.00000 19 -24.3634 2.00000 20 -24.3546 2.00000 21 -24.1690 2.00000 22 -24.0656 2.00000 23 -23.3298 2.00000 24 -23.3082 2.00000 25 -23.1073 2.00000 26 -23.1069 2.00000 27 -22.1510 2.00000 28 -22.1502 2.00000 29 -21.7990 2.00000 30 -21.7905 2.00000 31 -21.6115 2.00000 32 -21.5305 2.00000 33 -21.2857 2.00000 34 -21.1753 2.00000 35 -20.3641 2.00000 36 -20.3141 2.00000 37 -20.2424 2.00000 38 -20.2128 2.00000 39 -20.1121 2.00000 40 -20.0265 2.00000 41 -14.8758 2.00000 42 -14.4730 2.00000 43 -14.2432 2.00000 44 -14.2208 2.00000 45 -13.8938 2.00000 46 -13.7775 2.00000 47 -13.4991 2.00000 48 -13.1688 2.00000 49 -12.9922 2.00000 50 -12.9183 2.00000 51 -12.9104 2.00000 52 -12.8543 2.00000 53 -12.6598 2.00000 54 -12.5764 2.00000 55 -12.1182 2.00000 56 -11.9075 2.00000 57 -11.7683 2.00000 58 -11.6384 2.00000 59 -11.5796 2.00000 60 -11.3525 2.00000 61 -11.2957 2.00000 62 -11.2353 2.00000 63 -11.0041 2.00000 64 -10.8216 2.00000 65 -10.8093 2.00000 66 -10.7841 2.00000 67 -10.6847 2.00000 68 -10.6845 2.00000 69 -10.6227 2.00000 70 -10.5003 2.00000 71 -10.4470 2.00000 72 -10.2263 2.00000 73 -10.1588 2.00000 74 -10.0563 2.00000 75 -10.0544 2.00000 76 -10.0358 2.00000 77 -9.9731 2.00000 78 -9.7868 2.00000 79 -9.7848 2.00000 80 -9.7818 2.00000 81 -9.7339 2.00000 82 -9.6355 2.00000 83 -9.6057 2.00000 84 -9.4581 2.00000 85 -9.1619 2.00000 86 -8.9071 2.00000 87 -8.7215 2.00000 88 -8.7092 2.00000 89 -8.5311 2.00000 90 -8.5015 2.00000 91 -8.4983 2.00000 92 -8.4043 2.00000 93 -8.3976 2.00000 94 -8.3606 2.00000 95 -8.2185 2.00000 96 -8.1563 2.00000 97 -8.1224 2.00000 98 -8.0525 2.00000 99 -7.9991 2.00000 100 -7.9847 2.00000 101 -7.9369 2.00000 102 -7.9312 2.00000 103 -7.9038 2.00000 104 -7.8728 2.00000 105 -7.8305 2.00000 106 -7.7956 2.00000 107 -7.7888 2.00000 108 -7.7568 2.00000 109 -7.7490 2.00000 110 -7.5967 2.00000 111 -7.5350 2.00000 112 -7.5009 2.00000 113 -7.4572 2.00000 114 -7.3040 2.00000 115 -7.1079 2.00000 116 -6.9178 2.00000 117 -6.8094 2.00000 118 -6.7657 2.00000 119 -6.7557 2.00000 120 -6.7239 2.00000 121 -6.7220 2.00000 122 -6.6835 2.00000 123 -6.4742 2.00000 124 -6.4518 2.00000 125 -6.3444 2.00000 126 -6.3174 2.00000 127 -6.2451 2.00000 128 -6.2392 2.00000 129 -6.1989 2.00000 130 -6.0549 2.00000 131 -6.0239 2.00000 132 -5.9972 2.00000 133 -5.4081 2.00000 134 -5.3107 2.00000 135 -5.3016 2.00000 136 -5.1902 2.00000 137 -5.0013 2.00000 138 -4.9498 2.00000 139 -4.8237 2.00000 140 -4.7352 2.00000 141 -4.4956 2.00000 142 -4.4784 2.00000 143 -4.4070 2.00000 144 -4.2643 2.00000 145 -4.2557 2.00000 146 -4.1412 2.00000 147 -3.9136 2.00000 148 -3.8842 2.00000 149 -3.7840 2.00000 150 -3.7781 2.00000 151 -3.6765 2.00000 152 -3.6639 2.00000 153 -3.5439 2.00000 154 -3.4106 2.00000 155 -2.4325 2.00000 156 -2.3744 2.00000 157 -2.2447 2.00000 158 -2.1377 2.00000 159 -1.9239 2.00000 160 -1.8983 2.00000 161 -1.5418 0.00000 162 -0.3472 0.00000 163 -0.0149 0.00000 164 0.3526 0.00000 165 1.0211 0.00000 166 1.2171 0.00000 167 1.4599 0.00000 168 1.8458 0.00000 169 1.9420 0.00000 170 1.9598 0.00000 171 1.9682 0.00000 172 2.1822 0.00000 173 2.4426 0.00000 174 2.5337 0.00000 175 2.6598 0.00000 176 2.7299 0.00000 177 2.8194 0.00000 178 2.9343 0.00000 179 2.9607 0.00000 180 2.9757 0.00000 181 2.9787 0.00000 182 3.1308 0.00000 183 3.1358 0.00000 184 3.2460 0.00000 185 3.2892 0.00000 186 3.4804 0.00000 187 3.5245 0.00000 188 3.7240 0.00000 189 3.7672 0.00000 190 3.7732 0.00000 191 3.7979 0.00000 192 3.9326 0.00000 193 4.0944 0.00000 194 4.1356 0.00000 195 4.1529 0.00000 196 4.2037 0.00000 197 4.3000 0.00000 198 4.4313 0.00000 199 4.4860 0.00000 200 4.6343 0.00000 201 4.6870 0.00000 202 4.8627 0.00000 203 4.9228 0.00000 204 5.0175 0.00000 205 5.1574 0.00000 206 5.2138 0.00000 207 5.2497 0.00000 208 5.2753 0.00000 209 5.2913 0.00000 210 5.3163 0.00000 211 5.4324 0.00000 212 5.4602 0.00000 213 5.5227 0.00000 214 5.5813 0.00000 215 5.6338 0.00000 216 5.6384 0.00000 217 5.7362 0.00000 218 5.7662 0.00000 219 5.8029 0.00000 220 5.8718 0.00000 221 5.9018 0.00000 222 5.9492 0.00000 223 5.9688 0.00000 224 6.0675 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5520 2.00000 2 -28.5429 2.00000 3 -26.3909 2.00000 4 -26.3861 2.00000 5 -25.7276 2.00000 6 -25.6812 2.00000 7 -25.5289 2.00000 8 -25.4916 2.00000 9 -25.4232 2.00000 10 -25.3127 2.00000 11 -25.1002 2.00000 12 -25.0866 2.00000 13 -24.7238 2.00000 14 -24.7094 2.00000 15 -24.4590 2.00000 16 -24.4434 2.00000 17 -24.4182 2.00000 18 -24.4072 2.00000 19 -24.2468 2.00000 20 -24.2179 2.00000 21 -24.1448 2.00000 22 -24.0698 2.00000 23 -23.3248 2.00000 24 -23.3139 2.00000 25 -23.1080 2.00000 26 -23.1077 2.00000 27 -22.1474 2.00000 28 -22.1473 2.00000 29 -21.8289 2.00000 30 -21.8278 2.00000 31 -21.5658 2.00000 32 -21.5251 2.00000 33 -21.2495 2.00000 34 -21.1975 2.00000 35 -20.3436 2.00000 36 -20.3166 2.00000 37 -20.2552 2.00000 38 -20.2412 2.00000 39 -20.0811 2.00000 40 -20.0396 2.00000 41 -14.8554 2.00000 42 -14.6783 2.00000 43 -14.2385 2.00000 44 -14.2266 2.00000 45 -13.9057 2.00000 46 -13.8284 2.00000 47 -13.3524 2.00000 48 -13.3243 2.00000 49 -13.1316 2.00000 50 -13.0531 2.00000 51 -12.8093 2.00000 52 -12.7928 2.00000 53 -12.6409 2.00000 54 -12.5367 2.00000 55 -12.0219 2.00000 56 -11.9599 2.00000 57 -11.6084 2.00000 58 -11.5203 2.00000 59 -11.4935 2.00000 60 -11.3151 2.00000 61 -11.2487 2.00000 62 -11.2206 2.00000 63 -10.9706 2.00000 64 -10.8436 2.00000 65 -10.8204 2.00000 66 -10.7654 2.00000 67 -10.7186 2.00000 68 -10.6626 2.00000 69 -10.6354 2.00000 70 -10.5397 2.00000 71 -10.3122 2.00000 72 -10.2217 2.00000 73 -10.1274 2.00000 74 -10.0761 2.00000 75 -10.0454 2.00000 76 -9.9958 2.00000 77 -9.9842 2.00000 78 -9.9644 2.00000 79 -9.7786 2.00000 80 -9.7597 2.00000 81 -9.7198 2.00000 82 -9.6190 2.00000 83 -9.5426 2.00000 84 -9.4326 2.00000 85 -9.1079 2.00000 86 -8.8962 2.00000 87 -8.8214 2.00000 88 -8.7465 2.00000 89 -8.5804 2.00000 90 -8.5610 2.00000 91 -8.4276 2.00000 92 -8.4096 2.00000 93 -8.3511 2.00000 94 -8.3154 2.00000 95 -8.2214 2.00000 96 -8.1492 2.00000 97 -8.0941 2.00000 98 -8.0890 2.00000 99 -8.0592 2.00000 100 -8.0489 2.00000 101 -8.0487 2.00000 102 -8.0020 2.00000 103 -7.9538 2.00000 104 -7.8698 2.00000 105 -7.8320 2.00000 106 -7.7902 2.00000 107 -7.7175 2.00000 108 -7.7118 2.00000 109 -7.6629 2.00000 110 -7.5709 2.00000 111 -7.5520 2.00000 112 -7.5093 2.00000 113 -7.4592 2.00000 114 -7.4494 2.00000 115 -7.0484 2.00000 116 -7.0041 2.00000 117 -6.8253 2.00000 118 -6.8086 2.00000 119 -6.7611 2.00000 120 -6.7481 2.00000 121 -6.6689 2.00000 122 -6.6092 2.00000 123 -6.4254 2.00000 124 -6.3883 2.00000 125 -6.3461 2.00000 126 -6.3338 2.00000 127 -6.2690 2.00000 128 -6.2213 2.00000 129 -6.1964 2.00000 130 -6.1546 2.00000 131 -6.1147 2.00000 132 -6.0812 2.00000 133 -5.3883 2.00000 134 -5.3460 2.00000 135 -5.2965 2.00000 136 -5.2093 2.00000 137 -4.9828 2.00000 138 -4.9507 2.00000 139 -4.8076 2.00000 140 -4.7705 2.00000 141 -4.4887 2.00000 142 -4.4813 2.00000 143 -4.3546 2.00000 144 -4.2932 2.00000 145 -4.2574 2.00000 146 -4.2159 2.00000 147 -3.9248 2.00000 148 -3.9195 2.00000 149 -3.7619 2.00000 150 -3.7461 2.00000 151 -3.6841 2.00000 152 -3.6804 2.00000 153 -3.5008 2.00000 154 -3.4344 2.00000 155 -2.4042 2.00000 156 -2.3770 2.00000 157 -2.2146 2.00000 158 -2.1617 2.00000 159 -1.9243 2.00000 160 -1.9122 2.00000 161 -1.1891 0.00000 162 -0.4666 0.00000 163 0.3230 0.00000 164 0.3674 0.00000 165 0.7550 0.00000 166 1.1054 0.00000 167 1.5377 0.00000 168 1.5787 0.00000 169 1.7527 0.00000 170 1.8523 0.00000 171 2.1655 0.00000 172 2.3089 0.00000 173 2.4401 0.00000 174 2.4532 0.00000 175 2.5812 0.00000 176 2.6935 0.00000 177 2.7469 0.00000 178 2.8938 0.00000 179 3.0186 0.00000 180 3.0641 0.00000 181 3.1139 0.00000 182 3.1197 0.00000 183 3.2846 0.00000 184 3.3273 0.00000 185 3.3605 0.00000 186 3.4449 0.00000 187 3.5056 0.00000 188 3.7334 0.00000 189 3.7336 0.00000 190 3.8010 0.00000 191 3.8890 0.00000 192 4.0371 0.00000 193 4.1413 0.00000 194 4.1913 0.00000 195 4.2311 0.00000 196 4.3603 0.00000 197 4.4824 0.00000 198 4.5041 0.00000 199 4.5861 0.00000 200 4.6269 0.00000 201 4.7815 0.00000 202 4.7910 0.00000 203 4.8937 0.00000 204 4.9482 0.00000 205 4.9828 0.00000 206 5.0766 0.00000 207 5.1199 0.00000 208 5.1692 0.00000 209 5.2874 0.00000 210 5.3998 0.00000 211 5.4084 0.00000 212 5.4803 0.00000 213 5.5071 0.00000 214 5.5324 0.00000 215 5.6178 0.00000 216 5.6451 0.00000 217 5.7225 0.00000 218 5.7708 0.00000 219 5.8119 0.00000 220 5.8171 0.00000 221 5.8873 0.00000 222 5.9067 0.00000 223 6.0108 0.00000 224 6.0296 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5497 2.00000 2 -28.5497 2.00000 3 -26.3889 2.00000 4 -26.3889 2.00000 5 -25.6910 2.00000 6 -25.6910 2.00000 7 -25.5764 2.00000 8 -25.5764 2.00000 9 -25.2681 2.00000 10 -25.2681 2.00000 11 -25.1257 2.00000 12 -25.1257 2.00000 13 -24.6602 2.00000 14 -24.6602 2.00000 15 -24.4137 2.00000 16 -24.4137 2.00000 17 -24.3981 2.00000 18 -24.3981 2.00000 19 -24.3590 2.00000 20 -24.3590 2.00000 21 -24.1135 2.00000 22 -24.1135 2.00000 23 -23.3193 2.00000 24 -23.3193 2.00000 25 -23.1073 2.00000 26 -23.1073 2.00000 27 -22.1506 2.00000 28 -22.1506 2.00000 29 -21.7963 2.00000 30 -21.7963 2.00000 31 -21.5688 2.00000 32 -21.5688 2.00000 33 -21.2346 2.00000 34 -21.2346 2.00000 35 -20.3353 2.00000 36 -20.3353 2.00000 37 -20.2274 2.00000 38 -20.2274 2.00000 39 -20.0697 2.00000 40 -20.0697 2.00000 41 -14.7278 2.00000 42 -14.7278 2.00000 43 -14.2331 2.00000 44 -14.2331 2.00000 45 -13.6630 2.00000 46 -13.6630 2.00000 47 -13.4656 2.00000 48 -13.4656 2.00000 49 -12.9435 2.00000 50 -12.9435 2.00000 51 -12.8952 2.00000 52 -12.8952 2.00000 53 -12.6651 2.00000 54 -12.6651 2.00000 55 -11.9511 2.00000 56 -11.9511 2.00000 57 -11.6357 2.00000 58 -11.6357 2.00000 59 -11.5161 2.00000 60 -11.5161 2.00000 61 -11.2891 2.00000 62 -11.2891 2.00000 63 -10.8933 2.00000 64 -10.8933 2.00000 65 -10.7719 2.00000 66 -10.7719 2.00000 67 -10.7427 2.00000 68 -10.7427 2.00000 69 -10.6323 2.00000 70 -10.6323 2.00000 71 -10.2926 2.00000 72 -10.2926 2.00000 73 -10.0871 2.00000 74 -10.0871 2.00000 75 -10.0159 2.00000 76 -10.0159 2.00000 77 -9.8578 2.00000 78 -9.8578 2.00000 79 -9.7789 2.00000 80 -9.7789 2.00000 81 -9.7194 2.00000 82 -9.7194 2.00000 83 -9.5511 2.00000 84 -9.5511 2.00000 85 -8.9727 2.00000 86 -8.9727 2.00000 87 -8.7256 2.00000 88 -8.7256 2.00000 89 -8.5357 2.00000 90 -8.5357 2.00000 91 -8.4680 2.00000 92 -8.4680 2.00000 93 -8.3781 2.00000 94 -8.3781 2.00000 95 -8.1744 2.00000 96 -8.1744 2.00000 97 -8.0844 2.00000 98 -8.0844 2.00000 99 -8.0432 2.00000 100 -8.0432 2.00000 101 -7.9674 2.00000 102 -7.9674 2.00000 103 -7.8681 2.00000 104 -7.8681 2.00000 105 -7.7900 2.00000 106 -7.7900 2.00000 107 -7.7507 2.00000 108 -7.7507 2.00000 109 -7.5545 2.00000 110 -7.5545 2.00000 111 -7.5444 2.00000 112 -7.5444 2.00000 113 -7.4415 2.00000 114 -7.4415 2.00000 115 -7.0680 2.00000 116 -7.0680 2.00000 117 -6.8368 2.00000 118 -6.8368 2.00000 119 -6.7612 2.00000 120 -6.7612 2.00000 121 -6.6607 2.00000 122 -6.6607 2.00000 123 -6.4136 2.00000 124 -6.4136 2.00000 125 -6.3242 2.00000 126 -6.3242 2.00000 127 -6.2261 2.00000 128 -6.2261 2.00000 129 -6.1290 2.00000 130 -6.1290 2.00000 131 -6.0349 2.00000 132 -6.0349 2.00000 133 -5.3384 2.00000 134 -5.3384 2.00000 135 -5.2325 2.00000 136 -5.2325 2.00000 137 -4.9899 2.00000 138 -4.9899 2.00000 139 -4.7767 2.00000 140 -4.7767 2.00000 141 -4.4735 2.00000 142 -4.4735 2.00000 143 -4.3132 2.00000 144 -4.3132 2.00000 145 -4.2450 2.00000 146 -4.2450 2.00000 147 -3.9144 2.00000 148 -3.9144 2.00000 149 -3.7495 2.00000 150 -3.7495 2.00000 151 -3.7007 2.00000 152 -3.7007 2.00000 153 -3.4702 2.00000 154 -3.4702 2.00000 155 -2.3954 2.00000 156 -2.3954 2.00000 157 -2.1909 2.00000 158 -2.1909 2.00000 159 -1.9165 2.00000 160 -1.9165 2.00000 161 -1.1224 0.00000 162 -1.1224 0.00000 163 0.3990 0.00000 164 0.3990 0.00000 165 1.2086 0.00000 166 1.2086 0.00000 167 1.5628 0.00000 168 1.5628 0.00000 169 1.8495 0.00000 170 1.8495 0.00000 171 2.1089 0.00000 172 2.1089 0.00000 173 2.4412 0.00000 174 2.4412 0.00000 175 2.6365 0.00000 176 2.6365 0.00000 177 2.8742 0.00000 178 2.8742 0.00000 179 3.0116 0.00000 180 3.0116 0.00000 181 3.0797 0.00000 182 3.0797 0.00000 183 3.2139 0.00000 184 3.2139 0.00000 185 3.3665 0.00000 186 3.3665 0.00000 187 3.5612 0.00000 188 3.5612 0.00000 189 3.7651 0.00000 190 3.7651 0.00000 191 3.9368 0.00000 192 3.9368 0.00000 193 4.2569 0.00000 194 4.2569 0.00000 195 4.3939 0.00000 196 4.3939 0.00000 197 4.4897 0.00000 198 4.4897 0.00000 199 4.5862 0.00000 200 4.5862 0.00000 201 4.7567 0.00000 202 4.7567 0.00000 203 4.9421 0.00000 204 4.9421 0.00000 205 4.9694 0.00000 206 4.9694 0.00000 207 5.1336 0.00000 208 5.1336 0.00000 209 5.1871 0.00000 210 5.1871 0.00000 211 5.4250 0.00000 212 5.4250 0.00000 213 5.5330 0.00000 214 5.5330 0.00000 215 5.5803 0.00000 216 5.5803 0.00000 217 5.6410 0.00000 218 5.6410 0.00000 219 5.7853 0.00000 220 5.7853 0.00000 221 5.8883 0.00000 222 5.8883 0.00000 223 5.9288 0.00000 224 5.9288 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5475 2.00000 2 -28.5474 2.00000 3 -26.3892 2.00000 4 -26.3876 2.00000 5 -25.6858 2.00000 6 -25.6659 2.00000 7 -25.6019 2.00000 8 -25.5956 2.00000 9 -25.2663 2.00000 10 -25.2463 2.00000 11 -25.1724 2.00000 12 -25.1111 2.00000 13 -24.7301 2.00000 14 -24.7219 2.00000 15 -24.4556 2.00000 16 -24.4419 2.00000 17 -24.4132 2.00000 18 -24.4121 2.00000 19 -24.2345 2.00000 20 -24.2338 2.00000 21 -24.1114 2.00000 22 -24.0925 2.00000 23 -23.3258 2.00000 24 -23.3126 2.00000 25 -23.1091 2.00000 26 -23.1072 2.00000 27 -22.1497 2.00000 28 -22.1451 2.00000 29 -21.8377 2.00000 30 -21.8250 2.00000 31 -21.5524 2.00000 32 -21.5247 2.00000 33 -21.2535 2.00000 34 -21.2012 2.00000 35 -20.3449 2.00000 36 -20.3167 2.00000 37 -20.2517 2.00000 38 -20.2437 2.00000 39 -20.0869 2.00000 40 -20.0334 2.00000 41 -14.8163 2.00000 42 -14.7533 2.00000 43 -14.2427 2.00000 44 -14.2240 2.00000 45 -13.7730 2.00000 46 -13.7614 2.00000 47 -13.4509 2.00000 48 -13.4127 2.00000 49 -13.1258 2.00000 50 -13.0820 2.00000 51 -12.8515 2.00000 52 -12.7786 2.00000 53 -12.6168 2.00000 54 -12.5735 2.00000 55 -11.8957 2.00000 56 -11.8090 2.00000 57 -11.6952 2.00000 58 -11.6522 2.00000 59 -11.4433 2.00000 60 -11.3302 2.00000 61 -11.3200 2.00000 62 -11.1308 2.00000 63 -10.9856 2.00000 64 -10.8633 2.00000 65 -10.8010 2.00000 66 -10.7872 2.00000 67 -10.7374 2.00000 68 -10.6719 2.00000 69 -10.6712 2.00000 70 -10.5047 2.00000 71 -10.2547 2.00000 72 -10.2232 2.00000 73 -10.0926 2.00000 74 -10.0897 2.00000 75 -10.0484 2.00000 76 -9.9879 2.00000 77 -9.9755 2.00000 78 -9.9567 2.00000 79 -9.7567 2.00000 80 -9.7281 2.00000 81 -9.7016 2.00000 82 -9.6851 2.00000 83 -9.5253 2.00000 84 -9.5059 2.00000 85 -9.0489 2.00000 86 -9.0025 2.00000 87 -8.8106 2.00000 88 -8.7625 2.00000 89 -8.6256 2.00000 90 -8.5608 2.00000 91 -8.4386 2.00000 92 -8.4267 2.00000 93 -8.3159 2.00000 94 -8.3157 2.00000 95 -8.1893 2.00000 96 -8.1823 2.00000 97 -8.1335 2.00000 98 -8.1220 2.00000 99 -8.0512 2.00000 100 -8.0380 2.00000 101 -7.9945 2.00000 102 -7.9930 2.00000 103 -7.8986 2.00000 104 -7.8784 2.00000 105 -7.7993 2.00000 106 -7.7921 2.00000 107 -7.6952 2.00000 108 -7.6689 2.00000 109 -7.6230 2.00000 110 -7.5594 2.00000 111 -7.5578 2.00000 112 -7.5244 2.00000 113 -7.4421 2.00000 114 -7.4031 2.00000 115 -7.1553 2.00000 116 -7.0047 2.00000 117 -6.9566 2.00000 118 -6.7958 2.00000 119 -6.7754 2.00000 120 -6.6919 2.00000 121 -6.6567 2.00000 122 -6.6372 2.00000 123 -6.4362 2.00000 124 -6.4184 2.00000 125 -6.3699 2.00000 126 -6.2588 2.00000 127 -6.2524 2.00000 128 -6.2321 2.00000 129 -6.1972 2.00000 130 -6.1522 2.00000 131 -6.0976 2.00000 132 -6.0921 2.00000 133 -5.4014 2.00000 134 -5.3285 2.00000 135 -5.3005 2.00000 136 -5.1783 2.00000 137 -4.9936 2.00000 138 -4.9208 2.00000 139 -4.8158 2.00000 140 -4.8090 2.00000 141 -4.5257 2.00000 142 -4.4105 2.00000 143 -4.3690 2.00000 144 -4.3134 2.00000 145 -4.2389 2.00000 146 -4.2187 2.00000 147 -3.9281 2.00000 148 -3.9105 2.00000 149 -3.8047 2.00000 150 -3.7186 2.00000 151 -3.6954 2.00000 152 -3.6884 2.00000 153 -3.4838 2.00000 154 -3.4312 2.00000 155 -2.4148 2.00000 156 -2.3771 2.00000 157 -2.2239 2.00000 158 -2.1456 2.00000 159 -1.9259 2.00000 160 -1.9065 2.00000 161 -0.9225 0.00000 162 -0.7702 0.00000 163 0.2006 0.00000 164 0.2693 0.00000 165 0.8888 0.00000 166 1.0695 0.00000 167 1.5707 0.00000 168 1.6541 0.00000 169 2.0122 0.00000 170 2.0544 0.00000 171 2.0740 0.00000 172 2.2335 0.00000 173 2.4668 0.00000 174 2.5238 0.00000 175 2.6006 0.00000 176 2.6606 0.00000 177 2.8391 0.00000 178 2.8760 0.00000 179 2.9571 0.00000 180 3.0948 0.00000 181 3.1320 0.00000 182 3.1423 0.00000 183 3.1939 0.00000 184 3.2324 0.00000 185 3.3096 0.00000 186 3.3871 0.00000 187 3.6185 0.00000 188 3.6314 0.00000 189 3.6812 0.00000 190 3.7360 0.00000 191 3.8531 0.00000 192 3.8699 0.00000 193 4.1507 0.00000 194 4.1566 0.00000 195 4.3146 0.00000 196 4.3673 0.00000 197 4.4530 0.00000 198 4.4693 0.00000 199 4.6419 0.00000 200 4.6770 0.00000 201 4.7871 0.00000 202 4.8143 0.00000 203 4.8424 0.00000 204 4.9440 0.00000 205 5.0007 0.00000 206 5.0037 0.00000 207 5.0605 0.00000 208 5.1776 0.00000 209 5.2407 0.00000 210 5.3484 0.00000 211 5.3906 0.00000 212 5.4740 0.00000 213 5.5420 0.00000 214 5.5813 0.00000 215 5.6332 0.00000 216 5.6334 0.00000 217 5.6705 0.00000 218 5.7167 0.00000 219 5.7507 0.00000 220 5.8051 0.00000 221 5.8471 0.00000 222 5.8624 0.00000 223 5.9508 0.00000 224 6.0103 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.002 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.002 0.002 10.343 -0.003 -0.010 10.346 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.002 0.002 10.343 -0.003 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.016 -0.045 0.013 -0.003 0.005 -0.003 0.011 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.013 -0.004 0.013 -0.001 0.006 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.011 -0.001 -0.006 -0.004 -0.012 0.001 0.000 0.001 0.018 0.007 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.023 -0.001 -0.019 -0.004 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289208 Edisp (eV): -5.31458 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78686.31973 79014.40420-85573.23608 -365.21030 376.87019 294.40441 Hartree 83430.76571 83747.20745-77797.03540 -180.20423 188.33990 179.25776 E(xc) -1470.65626 -1470.28984 -1473.98776 -0.87711 0.94384 0.76575 Local ************************159001.15431 509.30378 -530.51357 -452.35017 n-local -843.16119 -835.64706 -856.80612 -3.12708 1.02730 0.79705 augment 206.50847 209.26463 220.25427 2.34941 -2.26403 -1.27301 Kinetic 6059.58363 6085.79814 6270.28656 38.80281 -34.40105 -22.28393 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71256 -6.41460 -5.79673 0.08560 -0.18026 -0.00133 ------------------------------------------------------------------------------------- Total 3.75906 1.13382 -2.42830 1.12288 -0.17767 -0.68346 in kB 3.24483 0.97872 -2.09611 0.96928 -0.15337 -0.58996 external pressure = 0.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.351E+01 0.311E+01 0.145E+03 -.296E+01 -.253E+01 -.147E+03 -.500E+00 -.591E+00 0.154E+01 -.671E-05 -.446E-03 0.150E-02 0.351E+01 0.311E+01 0.145E+03 -.296E+01 -.253E+01 -.147E+03 -.500E+00 -.591E+00 0.154E+01 -.665E-05 -.446E-03 0.150E-02 -.342E+00 0.738E+00 -.277E+03 0.107E+00 -.132E+01 0.276E+03 0.221E+00 0.576E+00 0.981E+00 0.129E-03 0.243E-03 -.119E-02 -.342E+00 0.738E+00 -.277E+03 0.107E+00 -.132E+01 0.276E+03 0.221E+00 0.576E+00 0.981E+00 0.129E-03 0.243E-03 -.119E-02 -.118E+02 -.802E+01 -.288E+03 0.102E+02 0.942E+01 0.282E+03 0.169E+01 -.135E+01 0.585E+01 0.796E-04 -.527E-03 -.248E-02 0.613E+01 0.386E+01 0.990E+03 -.729E+01 -.660E+01 -.997E+03 0.119E+01 0.295E+01 0.619E+01 -.109E-02 -.262E-02 0.440E-02 -.118E+02 -.802E+01 -.288E+03 0.102E+02 0.942E+01 0.282E+03 0.169E+01 -.135E+01 0.585E+01 0.790E-04 -.527E-03 -.248E-02 0.613E+01 0.386E+01 0.990E+03 -.729E+01 -.660E+01 -.997E+03 0.119E+01 0.295E+01 0.619E+01 -.109E-02 -.262E-02 0.440E-02 -.187E+03 0.107E+03 -.169E+03 0.222E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.108E+02 0.347E-02 0.908E-03 0.169E-02 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.615E-03 -.506E-02 0.336E-02 -.187E+03 0.107E+03 -.169E+03 0.222E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.108E+02 0.347E-02 0.908E-03 0.169E-02 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.615E-03 -.506E-02 0.336E-02 -.208E+02 -.898E+02 -.854E+03 0.235E+02 0.101E+03 0.884E+03 -.271E+01 -.110E+02 -.304E+02 0.308E-02 -.272E-02 0.408E-03 -.168E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.355E+01 0.422E+02 0.330E+02 -.122E-02 0.590E-02 0.108E-01 -.208E+02 -.898E+02 -.854E+03 0.235E+02 0.101E+03 0.884E+03 -.271E+01 -.110E+02 -.304E+02 0.308E-02 -.272E-02 0.408E-03 -.168E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.355E+01 0.422E+02 0.330E+02 -.122E-02 0.590E-02 0.108E-01 0.131E+02 -.201E+03 0.382E+02 -.168E+02 0.241E+03 -.692E+02 0.364E+01 -.405E+02 0.310E+02 0.277E-02 0.383E-02 0.174E-02 0.608E+02 0.992E+02 0.477E+03 -.658E+02 -.112E+03 -.448E+03 0.495E+01 0.132E+02 -.295E+02 -.890E-03 0.127E-02 -.332E-02 0.131E+02 -.201E+03 0.382E+02 -.168E+02 0.241E+03 -.692E+02 0.364E+01 -.405E+02 0.310E+02 0.277E-02 0.383E-02 0.174E-02 0.608E+02 0.992E+02 0.477E+03 -.658E+02 -.112E+03 -.448E+03 0.495E+01 0.132E+02 -.295E+02 -.889E-03 0.127E-02 -.332E-02 0.175E+03 0.146E+03 -.249E+03 -.209E+03 -.173E+03 0.242E+03 0.343E+02 0.270E+02 0.676E+01 0.357E-02 0.213E-03 -.169E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.338E+02 -.200E+02 0.747E+01 -.704E-03 -.205E-02 0.309E-02 0.175E+03 0.146E+03 -.249E+03 -.209E+03 -.173E+03 0.242E+03 0.343E+02 0.270E+02 0.676E+01 0.357E-02 0.213E-03 -.169E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.338E+02 -.200E+02 0.747E+01 -.705E-03 -.205E-02 0.309E-02 -.760E+01 -.141E+02 0.199E+03 -.680E+01 0.893E+01 -.235E+03 0.144E+02 0.521E+01 0.357E+02 -.162E-02 -.379E-02 0.606E-02 0.153E+02 0.292E+02 0.590E+03 -.628E+01 -.408E+02 -.564E+03 -.903E+01 0.116E+02 -.265E+02 0.328E-03 -.756E-02 0.523E-03 -.760E+01 -.141E+02 0.199E+03 -.680E+01 0.893E+01 -.235E+03 0.144E+02 0.521E+01 0.357E+02 -.162E-02 -.379E-02 0.606E-02 0.153E+02 0.292E+02 0.590E+03 -.628E+01 -.408E+02 -.564E+03 -.903E+01 0.116E+02 -.265E+02 0.327E-03 -.756E-02 0.522E-03 -.401E+02 0.410E+02 0.928E+02 0.775E+02 -.475E+02 -.760E+02 -.373E+02 0.669E+01 -.167E+02 -.683E-02 -.392E-03 0.885E-04 0.462E+02 -.548E+02 0.737E+03 -.695E+02 0.620E+02 -.726E+03 0.233E+02 -.722E+01 -.111E+02 -.627E-04 -.344E-02 0.833E-02 -.401E+02 0.410E+02 0.928E+02 0.775E+02 -.475E+02 -.760E+02 -.373E+02 0.669E+01 -.167E+02 -.683E-02 -.391E-03 0.888E-04 0.462E+02 -.548E+02 0.737E+03 -.695E+02 0.620E+02 -.726E+03 0.233E+02 -.722E+01 -.111E+02 -.630E-04 -.344E-02 0.833E-02 0.567E+02 -.343E+02 0.168E+03 -.773E+02 0.432E+02 -.136E+03 0.206E+02 -.888E+01 -.311E+02 -.296E-02 -.432E-02 -.631E-03 -.572E+02 -.957E+01 0.521E+03 0.435E+02 -.329E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.623E-02 0.183E-03 0.419E-02 0.567E+02 -.343E+02 0.168E+03 -.773E+02 0.432E+02 -.136E+03 0.206E+02 -.888E+01 -.311E+02 -.296E-02 -.431E-02 -.631E-03 -.572E+02 -.957E+01 0.521E+03 0.435E+02 -.329E+01 -.495E+03 0.137E+02 0.129E+02 -.265E+02 0.623E-02 0.182E-03 0.419E-02 0.318E+01 -.875E+01 -.750E+03 -.206E+02 0.108E+02 0.779E+03 0.174E+02 -.209E+01 -.285E+02 0.193E-02 -.792E-03 -.177E-02 0.306E+02 0.665E+01 -.108E+04 -.502E+02 0.107E+02 0.111E+04 0.196E+02 -.173E+02 -.275E+02 -.140E-02 -.112E-02 -.140E-02 0.318E+01 -.875E+01 -.750E+03 -.206E+02 0.108E+02 0.779E+03 0.174E+02 -.209E+01 -.285E+02 0.193E-02 -.793E-03 -.177E-02 0.306E+02 0.665E+01 -.108E+04 -.502E+02 0.107E+02 0.111E+04 0.196E+02 -.173E+02 -.275E+02 -.140E-02 -.112E-02 -.140E-02 0.221E+01 -.792E+00 -.789E+03 0.133E+02 0.285E+01 0.816E+03 -.155E+02 -.202E+01 -.272E+02 0.477E-02 0.535E-02 -.321E-02 -.323E+02 0.170E+02 -.108E+04 0.573E+02 -.267E+01 0.111E+04 -.250E+02 -.145E+02 -.273E+02 -.116E-01 0.120E-01 -.139E-01 0.221E+01 -.792E+00 -.789E+03 0.133E+02 0.285E+01 0.816E+03 -.155E+02 -.202E+01 -.272E+02 0.478E-02 0.535E-02 -.322E-02 -.323E+02 0.170E+02 -.108E+04 0.573E+02 -.267E+01 0.111E+04 -.250E+02 -.145E+02 -.273E+02 -.116E-01 0.120E-01 -.139E-01 -.329E+02 -.405E+02 -.110E+04 0.587E+02 0.509E+02 0.107E+04 -.259E+02 -.104E+02 0.324E+02 0.278E-02 -.133E-03 0.209E-02 0.479E+01 -.109E+02 -.396E+03 -.323E+01 0.262E+02 0.420E+03 -.144E+01 -.154E+02 -.244E+02 -.334E-02 0.243E-02 -.726E-02 -.329E+02 -.405E+02 -.110E+04 0.587E+02 0.509E+02 0.107E+04 -.259E+02 -.104E+02 0.324E+02 0.278E-02 -.132E-03 0.209E-02 0.479E+01 -.109E+02 -.396E+03 -.323E+01 0.262E+02 0.420E+03 -.144E+01 -.154E+02 -.244E+02 -.334E-02 0.243E-02 -.726E-02 0.112E+02 -.519E+02 -.250E+02 -.130E+02 0.582E+02 0.302E+02 0.190E+01 -.627E+01 -.517E+01 0.103E-03 -.138E-03 0.155E-03 0.137E+01 0.121E+02 0.174E+03 0.380E+00 -.150E+02 -.179E+03 -.175E+01 0.290E+01 0.461E+01 -.119E-03 0.325E-04 0.126E-02 0.112E+02 -.519E+02 -.250E+02 -.130E+02 0.582E+02 0.302E+02 0.190E+01 -.627E+01 -.517E+01 0.103E-03 -.138E-03 0.155E-03 0.137E+01 0.121E+02 0.174E+03 0.380E+00 -.150E+02 -.179E+03 -.175E+01 0.290E+01 0.461E+01 -.119E-03 0.325E-04 0.126E-02 -.505E+02 0.320E+02 -.431E+01 0.568E+02 -.365E+02 0.763E+01 -.619E+01 0.448E+01 -.328E+01 0.182E-04 -.113E-03 0.134E-03 0.412E+02 -.236E+02 0.133E+03 -.466E+02 0.287E+02 -.135E+03 0.541E+01 -.507E+01 0.207E+01 -.731E-04 -.188E-04 0.590E-03 -.505E+02 0.320E+02 -.431E+01 0.568E+02 -.365E+02 0.763E+01 -.619E+01 0.448E+01 -.328E+01 0.184E-04 -.113E-03 0.134E-03 0.412E+02 -.236E+02 0.133E+03 -.466E+02 0.287E+02 -.135E+03 0.541E+01 -.507E+01 0.207E+01 -.733E-04 -.186E-04 0.590E-03 0.559E+02 0.537E+02 0.457E+02 -.623E+02 -.592E+02 -.475E+02 0.625E+01 0.539E+01 0.180E+01 -.179E-04 0.942E-04 0.307E-03 -.355E+02 -.241E+02 0.113E+03 0.416E+02 0.280E+02 -.113E+03 -.612E+01 -.385E+01 -.373E+00 0.274E-03 0.204E-03 0.771E-03 0.559E+02 0.537E+02 0.457E+02 -.623E+02 -.592E+02 -.475E+02 0.625E+01 0.539E+01 0.180E+01 -.178E-04 0.943E-04 0.307E-03 -.355E+02 -.241E+02 0.113E+03 0.416E+02 0.280E+02 -.113E+03 -.612E+01 -.385E+01 -.373E+00 0.274E-03 0.204E-03 0.771E-03 0.263E+02 -.550E+02 0.258E+02 -.293E+02 0.620E+02 -.268E+02 0.304E+01 -.705E+01 0.991E+00 -.565E-03 0.191E-03 0.275E-03 -.936E+01 0.222E+02 0.190E+03 0.100E+02 -.276E+02 -.195E+03 -.653E+00 0.547E+01 0.470E+01 -.533E-04 -.136E-03 0.822E-03 0.263E+02 -.550E+02 0.258E+02 -.293E+02 0.620E+02 -.268E+02 0.304E+01 -.705E+01 0.991E+00 -.565E-03 0.191E-03 0.275E-03 -.936E+01 0.222E+02 0.190E+03 0.100E+02 -.276E+02 -.195E+03 -.653E+00 0.547E+01 0.470E+01 -.534E-04 -.136E-03 0.822E-03 -.673E+02 -.213E+02 0.747E+02 0.746E+02 0.228E+02 -.778E+02 -.718E+01 -.156E+01 0.316E+01 -.123E-03 -.133E-03 0.653E-03 0.658E+00 -.259E+01 0.162E+03 -.397E+01 0.313E+01 -.167E+03 0.334E+01 -.528E+00 0.467E+01 -.263E-03 0.700E-04 0.468E-03 -.673E+02 -.213E+02 0.747E+02 0.746E+02 0.228E+02 -.778E+02 -.718E+01 -.156E+01 0.316E+01 -.123E-03 -.133E-03 0.653E-03 0.658E+00 -.259E+01 0.162E+03 -.397E+01 0.313E+01 -.167E+03 0.334E+01 -.528E+00 0.467E+01 -.263E-03 0.700E-04 0.468E-03 0.299E+02 0.249E+02 0.820E+02 -.321E+02 -.287E+02 -.858E+02 0.217E+01 0.373E+01 0.381E+01 -.124E-03 0.138E-03 0.871E-03 -.597E+02 -.334E+02 0.114E+03 0.666E+02 0.373E+02 -.116E+03 -.686E+01 -.392E+01 0.159E+01 0.229E-03 0.621E-04 0.825E-03 0.299E+02 0.249E+02 0.820E+02 -.321E+02 -.287E+02 -.858E+02 0.217E+01 0.373E+01 0.381E+01 -.124E-03 0.138E-03 0.871E-03 -.597E+02 -.334E+02 0.114E+03 0.666E+02 0.373E+02 -.116E+03 -.686E+01 -.392E+01 0.159E+01 0.229E-03 0.621E-04 0.825E-03 0.416E+01 -.199E+02 -.384E+02 -.543E+01 0.242E+02 0.326E+02 0.129E+01 -.417E+01 0.578E+01 -.168E-03 0.662E-04 -.595E-03 0.162E+02 0.636E+02 -.151E+03 -.166E+02 -.709E+02 0.148E+03 0.403E+00 0.730E+01 0.227E+01 0.208E-03 0.174E-03 -.368E-03 0.416E+01 -.199E+02 -.384E+02 -.543E+01 0.242E+02 0.326E+02 0.129E+01 -.417E+01 0.578E+01 -.168E-03 0.661E-04 -.595E-03 0.162E+02 0.636E+02 -.151E+03 -.166E+02 -.709E+02 0.148E+03 0.403E+00 0.730E+01 0.227E+01 0.208E-03 0.174E-03 -.368E-03 -.496E+02 0.134E+02 -.103E+03 0.559E+02 -.173E+02 0.102E+03 -.627E+01 0.395E+01 0.140E+01 -.333E-03 0.141E-03 -.522E-03 -.496E+02 -.184E+02 -.147E+03 0.558E+02 0.207E+02 0.143E+03 -.618E+01 -.233E+01 0.326E+01 -.191E-03 -.265E-03 -.461E-03 -.496E+02 0.134E+02 -.103E+03 0.559E+02 -.173E+02 0.102E+03 -.627E+01 0.395E+01 0.140E+01 -.333E-03 0.141E-03 -.522E-03 -.496E+02 -.184E+02 -.147E+03 0.558E+02 0.207E+02 0.143E+03 -.618E+01 -.233E+01 0.326E+01 -.191E-03 -.265E-03 -.461E-03 0.450E+02 0.146E+02 -.103E+03 -.508E+02 -.185E+02 0.101E+03 0.580E+01 0.389E+01 0.170E+01 0.169E-03 -.490E-04 -.630E-03 0.562E+02 -.230E+02 -.152E+03 -.630E+02 0.258E+02 0.149E+03 0.673E+01 -.291E+01 0.287E+01 0.138E-03 0.501E-04 -.656E-03 0.450E+02 0.146E+02 -.103E+03 -.508E+02 -.185E+02 0.101E+03 0.580E+01 0.389E+01 0.170E+01 0.169E-03 -.489E-04 -.630E-03 0.562E+02 -.230E+02 -.152E+03 -.630E+02 0.258E+02 0.149E+03 0.673E+01 -.291E+01 0.287E+01 0.138E-03 0.501E-04 -.656E-03 -.425E+01 -.143E+02 -.499E+02 0.539E+01 0.182E+02 0.447E+02 -.117E+01 -.388E+01 0.516E+01 0.236E-03 -.945E-05 -.267E-03 -.837E+01 0.642E+02 -.149E+03 0.806E+01 -.714E+02 0.146E+03 0.348E+00 0.724E+01 0.247E+01 -.645E-03 -.451E-03 -.114E-02 -.425E+01 -.143E+02 -.499E+02 0.539E+01 0.182E+02 0.447E+02 -.117E+01 -.388E+01 0.516E+01 0.236E-03 -.930E-05 -.267E-03 -.837E+01 0.642E+02 -.149E+03 0.806E+01 -.714E+02 0.146E+03 0.348E+00 0.724E+01 0.247E+01 -.645E-03 -.451E-03 -.114E-02 0.673E+02 -.453E+02 -.211E+03 -.741E+02 0.498E+02 0.214E+03 0.680E+01 -.443E+01 -.226E+01 0.948E-04 0.761E-04 -.477E-04 0.380E+02 0.114E+02 -.668E+01 -.448E+02 -.131E+02 0.268E+01 0.672E+01 0.169E+01 0.388E+01 0.607E-04 0.841E-04 -.604E-03 0.673E+02 -.453E+02 -.211E+03 -.741E+02 0.498E+02 0.214E+03 0.680E+01 -.443E+01 -.226E+01 0.948E-04 0.762E-04 -.477E-04 0.380E+02 0.114E+02 -.668E+01 -.448E+02 -.131E+02 0.268E+01 0.672E+01 0.169E+01 0.388E+01 0.606E-04 0.841E-04 -.604E-03 -.176E+02 0.540E+02 -.244E+03 0.194E+02 -.599E+02 0.250E+03 -.175E+01 0.588E+01 -.584E+01 0.333E-03 0.333E-04 -.153E-03 -.330E+02 0.219E+02 -.511E+01 0.393E+02 -.246E+02 0.116E+01 -.631E+01 0.267E+01 0.393E+01 -.802E-05 -.255E-04 -.914E-03 -.176E+02 0.540E+02 -.244E+03 0.194E+02 -.599E+02 0.250E+03 -.175E+01 0.588E+01 -.584E+01 0.333E-03 0.333E-04 -.153E-03 -.330E+02 0.219E+02 -.511E+01 0.393E+02 -.246E+02 0.116E+01 -.631E+01 0.267E+01 0.393E+01 -.804E-05 -.255E-04 -.914E-03 ----------------------------------------------------------------------------------------------- 0.304E+01 0.477E+02 0.146E+03 0.533E-12 -.103E-12 -.214E-11 -.304E+01 -.477E+02 -.146E+03 -.790E-02 -.501E-02 0.245E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25874 -0.10493 15.11736 0.050195 0.004410 0.009040 3.34649 4.84536 15.11736 0.050195 0.004410 0.009040 6.98870 9.12563 21.22319 -0.015112 -0.008774 -0.017776 3.38346 4.17533 21.22319 -0.015112 -0.008774 -0.017776 3.25297 8.18858 19.01083 0.098396 0.043033 -0.015729 3.79848 1.51195 12.62933 0.042381 0.205046 0.004017 6.85821 3.23829 19.01083 0.098396 0.043033 -0.015729 0.19324 6.46225 12.62933 0.042381 0.205046 0.004017 0.89096 2.45193 18.76419 -0.034701 0.030494 0.025964 6.30058 7.39278 12.30936 -0.018822 -0.045258 -0.016053 4.49620 7.40223 18.76419 -0.034701 0.030494 0.025964 2.69535 2.44249 12.30936 -0.018822 -0.045258 -0.016053 3.36403 8.75501 20.47295 -0.012559 -0.017120 -0.028481 3.89497 0.35464 11.77790 -0.035009 -0.092439 -0.027010 6.96926 3.80471 20.47295 -0.012559 -0.017120 -0.028481 0.28974 5.30494 11.77790 -0.035009 -0.092439 -0.027010 3.09253 9.32327 18.12954 0.008982 -0.002014 -0.017409 3.56087 1.00127 14.10343 -0.017650 -0.067234 -0.035342 6.69776 4.37298 18.12954 0.008982 -0.002014 -0.017409 -0.04437 5.95156 14.10343 -0.017650 -0.067234 -0.035342 2.09773 7.26506 18.99668 -0.076462 -0.040163 -0.021375 5.09348 2.29227 12.69618 0.048615 -0.021864 0.024547 5.70297 2.31476 18.99668 -0.076462 -0.040163 -0.021375 1.48824 7.24256 12.69618 0.048615 -0.021864 0.024547 1.11131 0.62878 16.52773 0.014625 0.005171 0.025356 5.40572 8.79423 14.21076 -0.014272 0.016879 0.046922 4.71654 5.57907 16.52773 0.014625 0.005171 0.025356 1.80048 3.84393 14.21076 -0.014272 0.016879 0.046922 1.84147 5.22784 16.63676 0.065373 0.127045 0.029392 4.86246 4.61288 13.86323 0.027358 0.020187 0.018205 5.44671 0.27754 16.63676 0.065373 0.127045 0.029392 1.25722 9.56318 13.86323 0.027358 0.020187 0.018205 0.52417 7.71106 15.87697 -0.004751 0.031887 0.036017 6.69434 1.91063 14.62909 -0.033644 -0.001478 -0.046465 4.12940 2.76077 15.87697 -0.004751 0.031887 0.036017 3.08911 6.86093 14.62909 -0.033644 -0.001478 -0.046465 1.28804 0.59623 20.64218 -0.040471 -0.024671 0.020025 1.31030 7.89352 21.97781 -0.037531 -0.021125 0.022971 4.89327 5.54653 20.64218 -0.040471 -0.024671 0.020025 4.91553 2.94323 21.97781 -0.037531 -0.021125 0.022971 1.79118 5.47167 20.79224 0.023723 0.036738 -0.038120 1.88955 2.91409 22.03871 0.012385 -0.131642 -0.069412 5.39642 0.52137 20.79224 0.023723 0.036738 -0.038120 5.49479 7.86439 22.03871 0.012385 -0.131642 -0.069412 3.48301 5.11085 23.14217 -0.040986 0.039129 -0.008399 3.30799 3.32873 19.41585 0.116332 0.028357 0.067892 7.08824 0.16056 23.14217 -0.040986 0.039129 -0.008399 6.91323 8.27903 19.41585 0.116332 0.028357 0.067892 0.90334 1.34977 17.14797 0.016299 -0.005810 0.009715 5.72926 8.26656 13.37202 0.008641 -0.012303 -0.025792 4.50857 6.30006 17.14797 0.016299 -0.005810 0.009715 2.12402 3.31627 13.37202 0.008641 -0.012303 -0.025792 1.83465 0.11477 16.93264 0.006840 -0.017777 0.016085 4.71393 9.45040 13.93288 -0.011670 -0.009189 -0.016888 5.43989 5.06506 16.93264 0.006840 -0.017777 0.016085 1.10869 4.50010 13.93288 -0.011670 -0.009189 -0.016888 1.11217 4.62111 16.42571 -0.072058 -0.093786 -0.053333 5.71578 5.13535 13.90757 -0.040341 -0.022164 0.006444 4.71740 9.57140 16.42571 -0.072058 -0.093786 -0.053333 2.11055 0.18505 13.90757 -0.040341 -0.022164 0.006444 1.43443 6.12386 16.50034 0.055092 -0.076347 0.030302 4.96730 3.84821 13.22239 -0.018961 0.002023 0.014052 5.03967 1.17357 16.50034 0.055092 -0.076347 0.030302 1.36206 8.79851 13.22239 -0.018961 0.002023 0.014052 1.40870 7.89790 15.48376 0.010881 0.019145 -0.019933 6.09109 2.01748 13.78606 0.013322 0.003438 0.022753 5.01394 2.94760 15.48376 0.010881 0.019145 -0.019933 2.48585 6.96778 13.78606 0.013322 0.003438 0.022753 0.16299 7.03416 15.16776 -0.010963 -0.006524 -0.023846 0.31798 2.38956 14.42358 -0.001269 -0.001478 0.004836 3.76822 2.08387 15.16776 -0.010963 -0.006524 -0.023846 3.92322 7.33985 14.42358 -0.001269 -0.001478 0.004836 1.11750 1.17084 19.83532 0.020776 0.060300 -0.009535 1.26582 6.94953 21.67100 -0.017281 -0.000128 0.003454 4.72273 6.12114 19.83532 0.020776 0.060300 -0.009535 4.87105 1.99923 21.67100 -0.017281 -0.000128 0.003454 2.11230 0.07415 20.44476 0.044478 0.006960 -0.002540 2.14690 8.19918 21.52183 0.004012 0.009236 0.025296 5.71753 5.02445 20.44476 0.044478 0.006960 -0.002540 5.75214 3.24888 21.52183 0.004012 0.009236 0.025296 0.98514 4.92622 20.54602 0.019508 0.036445 0.042262 1.04668 3.27203 21.66908 -0.100626 -0.058926 -0.038291 4.59037 -0.02407 20.54602 0.019508 0.036445 0.042262 4.65191 8.22232 21.66908 -0.100626 -0.058926 -0.038291 1.96500 6.08001 19.99088 -0.006597 0.005110 -0.000527 1.83840 1.97850 21.70366 0.039535 0.063297 0.029500 5.57024 1.12972 19.99088 -0.006597 0.005110 -0.000527 5.44363 6.92879 21.70366 0.039535 0.063297 0.029500 2.69207 5.60274 23.42411 0.040100 -0.001246 0.010774 2.47927 3.11052 18.93061 -0.101462 -0.002737 -0.081019 6.29730 0.65244 23.42411 0.040100 -0.001246 0.010774 6.08451 8.06082 18.93061 -0.101462 -0.002737 -0.081019 0.05228 -0.50782 23.82632 -0.005833 -0.018658 0.053084 0.48651 7.94004 18.91980 -0.018818 0.006525 0.014369 3.65751 4.44247 23.82632 -0.005833 -0.018658 0.053084 4.09175 2.98974 18.91980 -0.018818 0.006525 0.014369 ----------------------------------------------------------------------------------- total drift: -0.007912 -0.000722 -0.000236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7243506761 eV energy without entropy= -504.7243506354 energy(sigma->0) = -504.72435066 d Force = 0.2110299E-02[-0.418E-04, 0.426E-02] d Energy = 0.2118769E-02-0.847E-05 d Force =-0.1203229E+01[-0.118E+01,-0.123E+01] d Ewald =-0.1203229E+01 0.360E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1890091E-02 (-0.4748332E-01) number of electron 319.9999992 magnetization augmentation part 24.2967571 magnetization free energy = -0.499411654623E+03 energy without entropy= -0.499411654581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8472819E-03 (-0.9255409E-03) number of electron 319.9999992 magnetization augmentation part 24.2965591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 1.0137 free energy = -0.499412501905E+03 energy without entropy= -0.499412501865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4404297E-04 (-0.1508616E-04) number of electron 319.9999992 magnetization augmentation part 24.2968423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 1.0338 1.9552 free energy = -0.499412457862E+03 energy without entropy= -0.499412457821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5061454E-05 (-0.1135881E-04) number of electron 319.9999992 magnetization augmentation part 24.2970476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.2203 0.9849 0.9849 free energy = -0.499412452801E+03 energy without entropy= -0.499412452756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1499226E-05 (-0.1779175E-05) number of electron 319.9999992 magnetization augmentation part 24.2970476 magnetization free energy = -0.499412454300E+03 energy without entropy= -0.499412454255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6445 2 -41.6445 3 -44.6274 4 -44.6274 5-100.1110 6 -96.0065 7-100.1110 8 -96.0065 9 -79.8808 10 -75.6566 11 -79.8808 12 -75.6566 13 -80.2012 14 -75.2863 15 -80.2012 16 -75.2863 17 -79.4400 18 -76.1729 19 -79.4400 20 -76.1729 21 -79.7937 22 -75.9002 23 -79.7937 24 -75.9002 25 -78.5722 26 -77.0823 27 -78.5722 28 -77.0823 29 -78.3766 30 -76.6348 31 -78.3766 32 -76.6348 33 -77.5415 34 -77.2560 35 -77.5415 36 -77.2560 37 -80.8162 38 -80.7450 39 -80.8162 40 -80.7450 41 -80.6822 42 -80.6631 43 -80.6822 44 -80.6631 45 -81.6765 46 -79.9426 47 -81.6765 48 -79.9426 49 -42.4974 50 -39.3963 51 -42.4974 52 -39.3963 53 -42.3789 54 -40.4985 55 -42.3789 56 -40.4985 57 -42.3357 58 -39.8494 59 -42.3357 60 -39.8494 61 -41.7323 62 -39.7192 63 -41.7323 64 -39.7192 65 -41.3677 66 -39.6671 67 -41.3677 68 -39.6671 69 -39.9967 70 -40.9699 71 -39.9967 72 -40.9699 73 -43.8227 74 -44.2204 75 -43.8227 76 -44.2204 77 -44.1746 78 -44.0913 79 -44.1746 80 -44.0913 81 -43.9541 82 -44.3143 83 -43.9541 84 -44.3143 85 -43.4714 86 -44.0621 87 -43.4714 88 -44.0621 89 -45.5389 90 -43.3307 91 -45.5389 92 -43.3307 93 -45.4945 94 -43.2920 95 -45.4945 96 -43.2920 E-fermi : -1.7168 XC(G=0): -4.2588 alpha+bet : -3.1374 Fermi energy: -1.7168104374 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5616 2.00000 2 -28.5435 2.00000 3 -26.3930 2.00000 4 -26.3834 2.00000 5 -25.7470 2.00000 6 -25.6492 2.00000 7 -25.5524 2.00000 8 -25.4741 2.00000 9 -25.4709 2.00000 10 -25.2500 2.00000 11 -25.0990 2.00000 12 -25.0712 2.00000 13 -24.6673 2.00000 14 -24.6576 2.00000 15 -24.4255 2.00000 16 -24.4157 2.00000 17 -24.4034 2.00000 18 -24.3888 2.00000 19 -24.3639 2.00000 20 -24.3545 2.00000 21 -24.1718 2.00000 22 -24.0678 2.00000 23 -23.3344 2.00000 24 -23.3130 2.00000 25 -23.1105 2.00000 26 -23.1101 2.00000 27 -22.1575 2.00000 28 -22.1563 2.00000 29 -21.7981 2.00000 30 -21.7895 2.00000 31 -21.6159 2.00000 32 -21.5352 2.00000 33 -21.2861 2.00000 34 -21.1748 2.00000 35 -20.3612 2.00000 36 -20.3067 2.00000 37 -20.2463 2.00000 38 -20.2171 2.00000 39 -20.1124 2.00000 40 -20.0303 2.00000 41 -14.8786 2.00000 42 -14.4761 2.00000 43 -14.2421 2.00000 44 -14.2196 2.00000 45 -13.8950 2.00000 46 -13.7784 2.00000 47 -13.5006 2.00000 48 -13.1698 2.00000 49 -12.9935 2.00000 50 -12.9178 2.00000 51 -12.9101 2.00000 52 -12.8545 2.00000 53 -12.6574 2.00000 54 -12.5777 2.00000 55 -12.1192 2.00000 56 -11.9087 2.00000 57 -11.7713 2.00000 58 -11.6418 2.00000 59 -11.5827 2.00000 60 -11.3529 2.00000 61 -11.2961 2.00000 62 -11.2379 2.00000 63 -11.0062 2.00000 64 -10.8233 2.00000 65 -10.8119 2.00000 66 -10.7856 2.00000 67 -10.6877 2.00000 68 -10.6853 2.00000 69 -10.6252 2.00000 70 -10.5021 2.00000 71 -10.4479 2.00000 72 -10.2279 2.00000 73 -10.1599 2.00000 74 -10.0576 2.00000 75 -10.0545 2.00000 76 -10.0378 2.00000 77 -9.9758 2.00000 78 -9.7891 2.00000 79 -9.7869 2.00000 80 -9.7811 2.00000 81 -9.7365 2.00000 82 -9.6348 2.00000 83 -9.6082 2.00000 84 -9.4629 2.00000 85 -9.1624 2.00000 86 -8.9087 2.00000 87 -8.7238 2.00000 88 -8.7112 2.00000 89 -8.5322 2.00000 90 -8.5042 2.00000 91 -8.5007 2.00000 92 -8.4047 2.00000 93 -8.3984 2.00000 94 -8.3622 2.00000 95 -8.2204 2.00000 96 -8.1571 2.00000 97 -8.1233 2.00000 98 -8.0542 2.00000 99 -8.0007 2.00000 100 -7.9859 2.00000 101 -7.9355 2.00000 102 -7.9320 2.00000 103 -7.9058 2.00000 104 -7.8745 2.00000 105 -7.8307 2.00000 106 -7.7958 2.00000 107 -7.7899 2.00000 108 -7.7581 2.00000 109 -7.7512 2.00000 110 -7.5942 2.00000 111 -7.5337 2.00000 112 -7.5019 2.00000 113 -7.4605 2.00000 114 -7.3069 2.00000 115 -7.1105 2.00000 116 -6.9208 2.00000 117 -6.8086 2.00000 118 -6.7651 2.00000 119 -6.7548 2.00000 120 -6.7229 2.00000 121 -6.7220 2.00000 122 -6.6845 2.00000 123 -6.4746 2.00000 124 -6.4521 2.00000 125 -6.3467 2.00000 126 -6.3194 2.00000 127 -6.2480 2.00000 128 -6.2412 2.00000 129 -6.2014 2.00000 130 -6.0574 2.00000 131 -6.0260 2.00000 132 -5.9993 2.00000 133 -5.4120 2.00000 134 -5.3149 2.00000 135 -5.3042 2.00000 136 -5.1938 2.00000 137 -5.0052 2.00000 138 -4.9539 2.00000 139 -4.8246 2.00000 140 -4.7360 2.00000 141 -4.4965 2.00000 142 -4.4798 2.00000 143 -4.4086 2.00000 144 -4.2664 2.00000 145 -4.2577 2.00000 146 -4.1427 2.00000 147 -3.9119 2.00000 148 -3.8836 2.00000 149 -3.7849 2.00000 150 -3.7786 2.00000 151 -3.6773 2.00000 152 -3.6629 2.00000 153 -3.5440 2.00000 154 -3.4108 2.00000 155 -2.4347 2.00000 156 -2.3769 2.00000 157 -2.2383 2.00000 158 -2.1329 2.00000 159 -1.9224 2.00000 160 -1.8967 2.00000 161 -1.5416 0.00000 162 -0.3471 0.00000 163 -0.0164 0.00000 164 0.3520 0.00000 165 1.0236 0.00000 166 1.2153 0.00000 167 1.4601 0.00000 168 1.8438 0.00000 169 1.9414 0.00000 170 1.9576 0.00000 171 1.9648 0.00000 172 2.1797 0.00000 173 2.4396 0.00000 174 2.5316 0.00000 175 2.6564 0.00000 176 2.7305 0.00000 177 2.8179 0.00000 178 2.9333 0.00000 179 2.9591 0.00000 180 2.9742 0.00000 181 2.9753 0.00000 182 3.1292 0.00000 183 3.1372 0.00000 184 3.2419 0.00000 185 3.2884 0.00000 186 3.4766 0.00000 187 3.5244 0.00000 188 3.7230 0.00000 189 3.7610 0.00000 190 3.7713 0.00000 191 3.7935 0.00000 192 3.9312 0.00000 193 4.0930 0.00000 194 4.1349 0.00000 195 4.1522 0.00000 196 4.2006 0.00000 197 4.2968 0.00000 198 4.4321 0.00000 199 4.4850 0.00000 200 4.6345 0.00000 201 4.6879 0.00000 202 4.8592 0.00000 203 4.9245 0.00000 204 5.0147 0.00000 205 5.1616 0.00000 206 5.2129 0.00000 207 5.2470 0.00000 208 5.2745 0.00000 209 5.2896 0.00000 210 5.3145 0.00000 211 5.4326 0.00000 212 5.4594 0.00000 213 5.5215 0.00000 214 5.5815 0.00000 215 5.6336 0.00000 216 5.6391 0.00000 217 5.7354 0.00000 218 5.7692 0.00000 219 5.8043 0.00000 220 5.8713 0.00000 221 5.9029 0.00000 222 5.9481 0.00000 223 5.9631 0.00000 224 6.0572 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5548 2.00000 2 -28.5457 2.00000 3 -26.3902 2.00000 4 -26.3854 2.00000 5 -25.7285 2.00000 6 -25.6821 2.00000 7 -25.5298 2.00000 8 -25.4925 2.00000 9 -25.4234 2.00000 10 -25.3125 2.00000 11 -25.1002 2.00000 12 -25.0863 2.00000 13 -24.7243 2.00000 14 -24.7098 2.00000 15 -24.4615 2.00000 16 -24.4461 2.00000 17 -24.4191 2.00000 18 -24.4081 2.00000 19 -24.2484 2.00000 20 -24.2189 2.00000 21 -24.1476 2.00000 22 -24.0718 2.00000 23 -23.3295 2.00000 24 -23.3187 2.00000 25 -23.1112 2.00000 26 -23.1109 2.00000 27 -22.1539 2.00000 28 -22.1536 2.00000 29 -21.8285 2.00000 30 -21.8275 2.00000 31 -21.5695 2.00000 32 -21.5291 2.00000 33 -21.2495 2.00000 34 -21.1971 2.00000 35 -20.3407 2.00000 36 -20.3106 2.00000 37 -20.2574 2.00000 38 -20.2447 2.00000 39 -20.0832 2.00000 40 -20.0431 2.00000 41 -14.8581 2.00000 42 -14.6811 2.00000 43 -14.2373 2.00000 44 -14.2254 2.00000 45 -13.9065 2.00000 46 -13.8291 2.00000 47 -13.3540 2.00000 48 -13.3253 2.00000 49 -13.1331 2.00000 50 -13.0542 2.00000 51 -12.8094 2.00000 52 -12.7922 2.00000 53 -12.6388 2.00000 54 -12.5373 2.00000 55 -12.0232 2.00000 56 -11.9618 2.00000 57 -11.6107 2.00000 58 -11.5227 2.00000 59 -11.4964 2.00000 60 -11.3165 2.00000 61 -11.2500 2.00000 62 -11.2228 2.00000 63 -10.9731 2.00000 64 -10.8463 2.00000 65 -10.8220 2.00000 66 -10.7662 2.00000 67 -10.7216 2.00000 68 -10.6644 2.00000 69 -10.6370 2.00000 70 -10.5406 2.00000 71 -10.3126 2.00000 72 -10.2238 2.00000 73 -10.1277 2.00000 74 -10.0773 2.00000 75 -10.0456 2.00000 76 -9.9968 2.00000 77 -9.9853 2.00000 78 -9.9671 2.00000 79 -9.7827 2.00000 80 -9.7627 2.00000 81 -9.7201 2.00000 82 -9.6185 2.00000 83 -9.5446 2.00000 84 -9.4352 2.00000 85 -9.1102 2.00000 86 -8.8981 2.00000 87 -8.8233 2.00000 88 -8.7485 2.00000 89 -8.5826 2.00000 90 -8.5638 2.00000 91 -8.4278 2.00000 92 -8.4098 2.00000 93 -8.3530 2.00000 94 -8.3175 2.00000 95 -8.2235 2.00000 96 -8.1502 2.00000 97 -8.0962 2.00000 98 -8.0902 2.00000 99 -8.0590 2.00000 100 -8.0505 2.00000 101 -8.0498 2.00000 102 -8.0021 2.00000 103 -7.9553 2.00000 104 -7.8702 2.00000 105 -7.8337 2.00000 106 -7.7917 2.00000 107 -7.7186 2.00000 108 -7.7123 2.00000 109 -7.6640 2.00000 110 -7.5685 2.00000 111 -7.5493 2.00000 112 -7.5112 2.00000 113 -7.4617 2.00000 114 -7.4523 2.00000 115 -7.0511 2.00000 116 -7.0067 2.00000 117 -6.8253 2.00000 118 -6.8086 2.00000 119 -6.7605 2.00000 120 -6.7473 2.00000 121 -6.6688 2.00000 122 -6.6098 2.00000 123 -6.4267 2.00000 124 -6.3899 2.00000 125 -6.3472 2.00000 126 -6.3352 2.00000 127 -6.2705 2.00000 128 -6.2239 2.00000 129 -6.1990 2.00000 130 -6.1568 2.00000 131 -6.1174 2.00000 132 -6.0834 2.00000 133 -5.3921 2.00000 134 -5.3500 2.00000 135 -5.2995 2.00000 136 -5.2128 2.00000 137 -4.9867 2.00000 138 -4.9546 2.00000 139 -4.8087 2.00000 140 -4.7718 2.00000 141 -4.4898 2.00000 142 -4.4817 2.00000 143 -4.3566 2.00000 144 -4.2952 2.00000 145 -4.2594 2.00000 146 -4.2176 2.00000 147 -3.9242 2.00000 148 -3.9184 2.00000 149 -3.7619 2.00000 150 -3.7465 2.00000 151 -3.6835 2.00000 152 -3.6809 2.00000 153 -3.5010 2.00000 154 -3.4347 2.00000 155 -2.4065 2.00000 156 -2.3794 2.00000 157 -2.2086 2.00000 158 -2.1565 2.00000 159 -1.9228 2.00000 160 -1.9106 2.00000 161 -1.1890 0.00000 162 -0.4665 0.00000 163 0.3229 0.00000 164 0.3668 0.00000 165 0.7566 0.00000 166 1.1043 0.00000 167 1.5379 0.00000 168 1.5765 0.00000 169 1.7469 0.00000 170 1.8516 0.00000 171 2.1653 0.00000 172 2.3085 0.00000 173 2.4379 0.00000 174 2.4509 0.00000 175 2.5780 0.00000 176 2.6927 0.00000 177 2.7454 0.00000 178 2.8917 0.00000 179 3.0158 0.00000 180 3.0625 0.00000 181 3.1116 0.00000 182 3.1178 0.00000 183 3.2815 0.00000 184 3.3253 0.00000 185 3.3581 0.00000 186 3.4436 0.00000 187 3.4997 0.00000 188 3.7276 0.00000 189 3.7310 0.00000 190 3.8006 0.00000 191 3.8866 0.00000 192 4.0357 0.00000 193 4.1399 0.00000 194 4.1884 0.00000 195 4.2296 0.00000 196 4.3581 0.00000 197 4.4814 0.00000 198 4.5041 0.00000 199 4.5859 0.00000 200 4.6262 0.00000 201 4.7806 0.00000 202 4.7893 0.00000 203 4.8931 0.00000 204 4.9486 0.00000 205 4.9825 0.00000 206 5.0783 0.00000 207 5.1195 0.00000 208 5.1690 0.00000 209 5.2887 0.00000 210 5.4022 0.00000 211 5.4077 0.00000 212 5.4829 0.00000 213 5.5066 0.00000 214 5.5309 0.00000 215 5.6178 0.00000 216 5.6447 0.00000 217 5.7229 0.00000 218 5.7725 0.00000 219 5.8101 0.00000 220 5.8176 0.00000 221 5.8889 0.00000 222 5.9084 0.00000 223 6.0126 0.00000 224 6.0290 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5526 2.00000 2 -28.5526 2.00000 3 -26.3882 2.00000 4 -26.3882 2.00000 5 -25.6919 2.00000 6 -25.6919 2.00000 7 -25.5772 2.00000 8 -25.5772 2.00000 9 -25.2682 2.00000 10 -25.2682 2.00000 11 -25.1255 2.00000 12 -25.1255 2.00000 13 -24.6606 2.00000 14 -24.6606 2.00000 15 -24.4146 2.00000 16 -24.4146 2.00000 17 -24.4019 2.00000 18 -24.4019 2.00000 19 -24.3592 2.00000 20 -24.3592 2.00000 21 -24.1159 2.00000 22 -24.1159 2.00000 23 -23.3240 2.00000 24 -23.3240 2.00000 25 -23.1105 2.00000 26 -23.1105 2.00000 27 -22.1569 2.00000 28 -22.1569 2.00000 29 -21.7954 2.00000 30 -21.7954 2.00000 31 -21.5733 2.00000 32 -21.5733 2.00000 33 -21.2346 2.00000 34 -21.2346 2.00000 35 -20.3300 2.00000 36 -20.3300 2.00000 37 -20.2313 2.00000 38 -20.2313 2.00000 39 -20.0721 2.00000 40 -20.0721 2.00000 41 -14.7307 2.00000 42 -14.7307 2.00000 43 -14.2319 2.00000 44 -14.2319 2.00000 45 -13.6640 2.00000 46 -13.6640 2.00000 47 -13.4670 2.00000 48 -13.4670 2.00000 49 -12.9436 2.00000 50 -12.9436 2.00000 51 -12.8955 2.00000 52 -12.8955 2.00000 53 -12.6644 2.00000 54 -12.6644 2.00000 55 -11.9528 2.00000 56 -11.9528 2.00000 57 -11.6387 2.00000 58 -11.6387 2.00000 59 -11.5179 2.00000 60 -11.5179 2.00000 61 -11.2897 2.00000 62 -11.2897 2.00000 63 -10.8957 2.00000 64 -10.8957 2.00000 65 -10.7749 2.00000 66 -10.7749 2.00000 67 -10.7446 2.00000 68 -10.7446 2.00000 69 -10.6331 2.00000 70 -10.6331 2.00000 71 -10.2941 2.00000 72 -10.2941 2.00000 73 -10.0885 2.00000 74 -10.0885 2.00000 75 -10.0182 2.00000 76 -10.0182 2.00000 77 -9.8579 2.00000 78 -9.8579 2.00000 79 -9.7782 2.00000 80 -9.7782 2.00000 81 -9.7230 2.00000 82 -9.7230 2.00000 83 -9.5540 2.00000 84 -9.5540 2.00000 85 -8.9746 2.00000 86 -8.9746 2.00000 87 -8.7276 2.00000 88 -8.7276 2.00000 89 -8.5369 2.00000 90 -8.5369 2.00000 91 -8.4706 2.00000 92 -8.4706 2.00000 93 -8.3783 2.00000 94 -8.3783 2.00000 95 -8.1758 2.00000 96 -8.1758 2.00000 97 -8.0856 2.00000 98 -8.0856 2.00000 99 -8.0445 2.00000 100 -8.0445 2.00000 101 -7.9687 2.00000 102 -7.9687 2.00000 103 -7.8685 2.00000 104 -7.8685 2.00000 105 -7.7908 2.00000 106 -7.7908 2.00000 107 -7.7521 2.00000 108 -7.7521 2.00000 109 -7.5524 2.00000 110 -7.5524 2.00000 111 -7.5453 2.00000 112 -7.5453 2.00000 113 -7.4444 2.00000 114 -7.4444 2.00000 115 -7.0707 2.00000 116 -7.0707 2.00000 117 -6.8383 2.00000 118 -6.8383 2.00000 119 -6.7604 2.00000 120 -6.7604 2.00000 121 -6.6593 2.00000 122 -6.6593 2.00000 123 -6.4145 2.00000 124 -6.4145 2.00000 125 -6.3265 2.00000 126 -6.3265 2.00000 127 -6.2286 2.00000 128 -6.2286 2.00000 129 -6.1307 2.00000 130 -6.1307 2.00000 131 -6.0376 2.00000 132 -6.0376 2.00000 133 -5.3424 2.00000 134 -5.3424 2.00000 135 -5.2359 2.00000 136 -5.2359 2.00000 137 -4.9937 2.00000 138 -4.9937 2.00000 139 -4.7777 2.00000 140 -4.7777 2.00000 141 -4.4747 2.00000 142 -4.4747 2.00000 143 -4.3146 2.00000 144 -4.3146 2.00000 145 -4.2468 2.00000 146 -4.2468 2.00000 147 -3.9136 2.00000 148 -3.9136 2.00000 149 -3.7493 2.00000 150 -3.7493 2.00000 151 -3.7014 2.00000 152 -3.7014 2.00000 153 -3.4703 2.00000 154 -3.4703 2.00000 155 -2.3977 2.00000 156 -2.3977 2.00000 157 -2.1853 2.00000 158 -2.1853 2.00000 159 -1.9149 2.00000 160 -1.9149 2.00000 161 -1.1223 0.00000 162 -1.1223 0.00000 163 0.3984 0.00000 164 0.3984 0.00000 165 1.2078 0.00000 166 1.2078 0.00000 167 1.5628 0.00000 168 1.5628 0.00000 169 1.8458 0.00000 170 1.8458 0.00000 171 2.1083 0.00000 172 2.1083 0.00000 173 2.4395 0.00000 174 2.4395 0.00000 175 2.6341 0.00000 176 2.6341 0.00000 177 2.8734 0.00000 178 2.8734 0.00000 179 3.0093 0.00000 180 3.0093 0.00000 181 3.0780 0.00000 182 3.0780 0.00000 183 3.2113 0.00000 184 3.2113 0.00000 185 3.3676 0.00000 186 3.3676 0.00000 187 3.5599 0.00000 188 3.5599 0.00000 189 3.7622 0.00000 190 3.7622 0.00000 191 3.9343 0.00000 192 3.9343 0.00000 193 4.2537 0.00000 194 4.2537 0.00000 195 4.3922 0.00000 196 4.3922 0.00000 197 4.4884 0.00000 198 4.4884 0.00000 199 4.5842 0.00000 200 4.5842 0.00000 201 4.7554 0.00000 202 4.7554 0.00000 203 4.9421 0.00000 204 4.9421 0.00000 205 4.9704 0.00000 206 4.9704 0.00000 207 5.1325 0.00000 208 5.1325 0.00000 209 5.1830 0.00000 210 5.1830 0.00000 211 5.4214 0.00000 212 5.4214 0.00000 213 5.5335 0.00000 214 5.5335 0.00000 215 5.5793 0.00000 216 5.5793 0.00000 217 5.6429 0.00000 218 5.6429 0.00000 219 5.7851 0.00000 220 5.7851 0.00000 221 5.8890 0.00000 222 5.8890 0.00000 223 5.9281 0.00000 224 5.9281 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5503 2.00000 2 -28.5502 2.00000 3 -26.3885 2.00000 4 -26.3869 2.00000 5 -25.6868 2.00000 6 -25.6666 2.00000 7 -25.6030 2.00000 8 -25.5963 2.00000 9 -25.2662 2.00000 10 -25.2469 2.00000 11 -25.1713 2.00000 12 -25.1117 2.00000 13 -24.7299 2.00000 14 -24.7229 2.00000 15 -24.4583 2.00000 16 -24.4443 2.00000 17 -24.4141 2.00000 18 -24.4130 2.00000 19 -24.2358 2.00000 20 -24.2354 2.00000 21 -24.1141 2.00000 22 -24.0943 2.00000 23 -23.3305 2.00000 24 -23.3173 2.00000 25 -23.1124 2.00000 26 -23.1105 2.00000 27 -22.1562 2.00000 28 -22.1514 2.00000 29 -21.8376 2.00000 30 -21.8245 2.00000 31 -21.5558 2.00000 32 -21.5290 2.00000 33 -21.2534 2.00000 34 -21.2009 2.00000 35 -20.3418 2.00000 36 -20.3111 2.00000 37 -20.2525 2.00000 38 -20.2481 2.00000 39 -20.0895 2.00000 40 -20.0365 2.00000 41 -14.8194 2.00000 42 -14.7556 2.00000 43 -14.2416 2.00000 44 -14.2228 2.00000 45 -13.7744 2.00000 46 -13.7620 2.00000 47 -13.4523 2.00000 48 -13.4131 2.00000 49 -13.1273 2.00000 50 -13.0836 2.00000 51 -12.8518 2.00000 52 -12.7769 2.00000 53 -12.6147 2.00000 54 -12.5752 2.00000 55 -11.8976 2.00000 56 -11.8105 2.00000 57 -11.6980 2.00000 58 -11.6539 2.00000 59 -11.4458 2.00000 60 -11.3309 2.00000 61 -11.3225 2.00000 62 -11.1323 2.00000 63 -10.9886 2.00000 64 -10.8651 2.00000 65 -10.8026 2.00000 66 -10.7892 2.00000 67 -10.7398 2.00000 68 -10.6743 2.00000 69 -10.6726 2.00000 70 -10.5052 2.00000 71 -10.2564 2.00000 72 -10.2249 2.00000 73 -10.0933 2.00000 74 -10.0902 2.00000 75 -10.0482 2.00000 76 -9.9905 2.00000 77 -9.9776 2.00000 78 -9.9569 2.00000 79 -9.7606 2.00000 80 -9.7278 2.00000 81 -9.7017 2.00000 82 -9.6879 2.00000 83 -9.5286 2.00000 84 -9.5075 2.00000 85 -9.0515 2.00000 86 -9.0046 2.00000 87 -8.8119 2.00000 88 -8.7643 2.00000 89 -8.6282 2.00000 90 -8.5634 2.00000 91 -8.4390 2.00000 92 -8.4262 2.00000 93 -8.3178 2.00000 94 -8.3178 2.00000 95 -8.1904 2.00000 96 -8.1846 2.00000 97 -8.1341 2.00000 98 -8.1238 2.00000 99 -8.0525 2.00000 100 -8.0391 2.00000 101 -7.9959 2.00000 102 -7.9946 2.00000 103 -7.8990 2.00000 104 -7.8802 2.00000 105 -7.7985 2.00000 106 -7.7934 2.00000 107 -7.6952 2.00000 108 -7.6703 2.00000 109 -7.6209 2.00000 110 -7.5588 2.00000 111 -7.5581 2.00000 112 -7.5244 2.00000 113 -7.4450 2.00000 114 -7.4059 2.00000 115 -7.1579 2.00000 116 -7.0071 2.00000 117 -6.9589 2.00000 118 -6.7950 2.00000 119 -6.7747 2.00000 120 -6.6917 2.00000 121 -6.6556 2.00000 122 -6.6371 2.00000 123 -6.4367 2.00000 124 -6.4202 2.00000 125 -6.3724 2.00000 126 -6.2600 2.00000 127 -6.2548 2.00000 128 -6.2345 2.00000 129 -6.1996 2.00000 130 -6.1540 2.00000 131 -6.0994 2.00000 132 -6.0946 2.00000 133 -5.4052 2.00000 134 -5.3325 2.00000 135 -5.3035 2.00000 136 -5.1823 2.00000 137 -4.9974 2.00000 138 -4.9247 2.00000 139 -4.8168 2.00000 140 -4.8106 2.00000 141 -4.5262 2.00000 142 -4.4118 2.00000 143 -4.3701 2.00000 144 -4.3152 2.00000 145 -4.2410 2.00000 146 -4.2205 2.00000 147 -3.9272 2.00000 148 -3.9098 2.00000 149 -3.8043 2.00000 150 -3.7185 2.00000 151 -3.6957 2.00000 152 -3.6895 2.00000 153 -3.4838 2.00000 154 -3.4312 2.00000 155 -2.4172 2.00000 156 -2.3788 2.00000 157 -2.2178 2.00000 158 -2.1412 2.00000 159 -1.9243 2.00000 160 -1.9050 2.00000 161 -0.9225 0.00000 162 -0.7701 0.00000 163 0.1995 0.00000 164 0.2714 0.00000 165 0.8880 0.00000 166 1.0664 0.00000 167 1.5685 0.00000 168 1.6548 0.00000 169 2.0113 0.00000 170 2.0530 0.00000 171 2.0729 0.00000 172 2.2309 0.00000 173 2.4662 0.00000 174 2.5217 0.00000 175 2.5979 0.00000 176 2.6584 0.00000 177 2.8356 0.00000 178 2.8726 0.00000 179 2.9563 0.00000 180 3.0938 0.00000 181 3.1288 0.00000 182 3.1389 0.00000 183 3.1920 0.00000 184 3.2303 0.00000 185 3.3088 0.00000 186 3.3837 0.00000 187 3.6148 0.00000 188 3.6286 0.00000 189 3.6804 0.00000 190 3.7336 0.00000 191 3.8502 0.00000 192 3.8683 0.00000 193 4.1497 0.00000 194 4.1553 0.00000 195 4.3134 0.00000 196 4.3673 0.00000 197 4.4521 0.00000 198 4.4678 0.00000 199 4.6407 0.00000 200 4.6758 0.00000 201 4.7876 0.00000 202 4.8123 0.00000 203 4.8424 0.00000 204 4.9451 0.00000 205 5.0004 0.00000 206 5.0043 0.00000 207 5.0592 0.00000 208 5.1799 0.00000 209 5.2397 0.00000 210 5.3486 0.00000 211 5.3890 0.00000 212 5.4745 0.00000 213 5.5447 0.00000 214 5.5816 0.00000 215 5.6326 0.00000 216 5.6344 0.00000 217 5.6700 0.00000 218 5.7180 0.00000 219 5.7513 0.00000 220 5.8049 0.00000 221 5.8497 0.00000 222 5.8630 0.00000 223 5.9487 0.00000 224 6.0111 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.002 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.908 -0.002 0.002 10.343 -0.003 -0.010 10.345 -0.001 -0.002 14.568 -0.002 -0.003 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.002 0.002 10.343 -0.003 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.003 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.016 -0.045 0.014 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.006 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.013 -0.003 0.014 -0.001 0.006 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.023 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289206 Edisp (eV): -5.31474 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.41240 79015.30406-85574.82371 -365.62875 374.08877 295.86880 Hartree 83431.02055 83747.38750-77797.37651 -180.39737 187.24814 179.74102 E(xc) -1470.66778 -1470.30272 -1474.00427 -0.87591 0.93631 0.77195 Local ************************159002.91900 509.96652 -527.00382 -454.07839 n-local -843.15811 -835.70643 -856.85380 -3.14391 0.98415 0.82130 augment 206.50842 209.25874 220.27385 2.33784 -2.24371 -1.29013 Kinetic 6059.51951 6085.79686 6270.59200 38.63607 -34.02992 -22.58507 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71238 -6.41339 -5.79824 0.08504 -0.18219 0.00057 ------------------------------------------------------------------------------------- Total 3.72644 1.22383 -2.33303 0.97952 -0.20226 -0.74995 in kB 3.21667 1.05641 -2.01387 0.84552 -0.17459 -0.64736 external pressure = 0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+01 0.312E+01 0.145E+03 -.300E+01 -.254E+01 -.147E+03 -.505E+00 -.593E+00 0.153E+01 0.113E-03 -.169E-03 0.806E-03 0.355E+01 0.312E+01 0.145E+03 -.300E+01 -.254E+01 -.147E+03 -.505E+00 -.593E+00 0.153E+01 0.113E-03 -.169E-03 0.806E-03 -.367E+00 0.739E+00 -.277E+03 0.129E+00 -.132E+01 0.276E+03 0.222E+00 0.576E+00 0.984E+00 0.284E-03 0.158E-03 -.738E-03 -.367E+00 0.739E+00 -.277E+03 0.129E+00 -.132E+01 0.276E+03 0.222E+00 0.576E+00 0.984E+00 0.284E-03 0.158E-03 -.738E-03 -.115E+02 -.801E+01 -.288E+03 0.988E+01 0.941E+01 0.282E+03 0.164E+01 -.136E+01 0.585E+01 0.732E-03 -.248E-04 -.193E-02 0.587E+01 0.340E+01 0.990E+03 -.704E+01 -.620E+01 -.997E+03 0.122E+01 0.295E+01 0.616E+01 -.210E-02 0.879E-03 0.350E-02 -.115E+02 -.801E+01 -.288E+03 0.988E+01 0.941E+01 0.282E+03 0.164E+01 -.136E+01 0.585E+01 0.732E-03 -.247E-04 -.193E-02 0.587E+01 0.340E+01 0.990E+03 -.704E+01 -.620E+01 -.997E+03 0.122E+01 0.295E+01 0.616E+01 -.210E-02 0.879E-03 0.350E-02 -.187E+03 0.108E+03 -.169E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.108E+02 0.202E-03 0.762E-03 -.438E-03 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.173E-02 -.204E-02 0.282E-02 -.187E+03 0.108E+03 -.169E+03 0.223E+03 -.129E+03 0.159E+03 -.352E+02 0.219E+02 0.108E+02 0.202E-03 0.762E-03 -.438E-03 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.173E-02 -.204E-02 0.282E-02 -.205E+02 -.899E+02 -.854E+03 0.232E+02 0.101E+03 0.884E+03 -.268E+01 -.110E+02 -.304E+02 0.119E-02 -.175E-02 -.940E-03 -.169E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.353E+01 0.423E+02 0.330E+02 -.118E-02 0.603E-03 0.632E-02 -.205E+02 -.899E+02 -.854E+03 0.232E+02 0.101E+03 0.884E+03 -.268E+01 -.110E+02 -.304E+02 0.119E-02 -.175E-02 -.940E-03 -.169E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.353E+01 0.423E+02 0.330E+02 -.118E-02 0.603E-03 0.632E-02 0.132E+02 -.201E+03 0.380E+02 -.168E+02 0.241E+03 -.690E+02 0.364E+01 -.405E+02 0.310E+02 0.105E-02 0.178E-02 -.940E-03 0.607E+02 0.993E+02 0.477E+03 -.657E+02 -.113E+03 -.448E+03 0.496E+01 0.133E+02 -.295E+02 -.119E-02 -.661E-03 -.466E-03 0.132E+02 -.201E+03 0.380E+02 -.168E+02 0.241E+03 -.690E+02 0.364E+01 -.405E+02 0.310E+02 0.105E-02 0.178E-02 -.940E-03 0.607E+02 0.993E+02 0.477E+03 -.657E+02 -.113E+03 -.448E+03 0.496E+01 0.133E+02 -.295E+02 -.119E-02 -.661E-03 -.466E-03 0.174E+03 0.146E+03 -.249E+03 -.209E+03 -.173E+03 0.242E+03 0.343E+02 0.270E+02 0.678E+01 -.571E-03 -.144E-02 -.201E-02 -.231E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.338E+02 -.200E+02 0.749E+01 0.465E-03 -.784E-03 0.366E-02 0.174E+03 0.146E+03 -.249E+03 -.209E+03 -.173E+03 0.242E+03 0.343E+02 0.270E+02 0.678E+01 -.571E-03 -.144E-02 -.201E-02 -.231E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.338E+02 -.200E+02 0.749E+01 0.465E-03 -.784E-03 0.365E-02 -.755E+01 -.141E+02 0.199E+03 -.688E+01 0.885E+01 -.235E+03 0.144E+02 0.524E+01 0.356E+02 -.635E-03 -.167E-02 0.238E-02 0.152E+02 0.291E+02 0.590E+03 -.616E+01 -.407E+02 -.564E+03 -.904E+01 0.116E+02 -.265E+02 -.347E-03 -.301E-02 0.223E-02 -.755E+01 -.141E+02 0.199E+03 -.688E+01 0.885E+01 -.235E+03 0.144E+02 0.524E+01 0.356E+02 -.635E-03 -.167E-02 0.238E-02 0.152E+02 0.291E+02 0.590E+03 -.616E+01 -.407E+02 -.564E+03 -.904E+01 0.116E+02 -.265E+02 -.347E-03 -.301E-02 0.223E-02 -.401E+02 0.411E+02 0.929E+02 0.774E+02 -.477E+02 -.761E+02 -.373E+02 0.672E+01 -.168E+02 -.128E-02 0.428E-02 -.344E-03 0.463E+02 -.547E+02 0.737E+03 -.695E+02 0.619E+02 -.726E+03 0.233E+02 -.721E+01 -.111E+02 0.340E-03 -.403E-04 0.572E-02 -.401E+02 0.411E+02 0.929E+02 0.774E+02 -.477E+02 -.761E+02 -.373E+02 0.672E+01 -.168E+02 -.128E-02 0.428E-02 -.344E-03 0.463E+02 -.547E+02 0.737E+03 -.695E+02 0.619E+02 -.726E+03 0.233E+02 -.721E+01 -.111E+02 0.340E-03 -.403E-04 0.572E-02 0.567E+02 -.343E+02 0.168E+03 -.773E+02 0.432E+02 -.136E+03 0.206E+02 -.887E+01 -.312E+02 -.107E-02 -.103E-02 0.867E-03 -.571E+02 -.950E+01 0.521E+03 0.434E+02 -.334E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.266E-02 -.756E-04 0.211E-02 0.567E+02 -.343E+02 0.168E+03 -.773E+02 0.432E+02 -.136E+03 0.206E+02 -.887E+01 -.312E+02 -.107E-02 -.103E-02 0.867E-03 -.571E+02 -.950E+01 0.521E+03 0.434E+02 -.334E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.266E-02 -.759E-04 0.211E-02 0.308E+01 -.863E+01 -.750E+03 -.205E+02 0.107E+02 0.779E+03 0.174E+02 -.210E+01 -.286E+02 0.376E-03 -.264E-03 -.315E-03 0.308E+02 0.664E+01 -.108E+04 -.505E+02 0.107E+02 0.111E+04 0.197E+02 -.173E+02 -.274E+02 -.123E-02 -.107E-02 -.271E-03 0.308E+01 -.863E+01 -.750E+03 -.205E+02 0.107E+02 0.779E+03 0.174E+02 -.210E+01 -.286E+02 0.376E-03 -.264E-03 -.315E-03 0.308E+02 0.664E+01 -.108E+04 -.505E+02 0.107E+02 0.111E+04 0.197E+02 -.173E+02 -.274E+02 -.123E-02 -.107E-02 -.271E-03 0.224E+01 -.700E+00 -.789E+03 0.133E+02 0.277E+01 0.816E+03 -.156E+02 -.204E+01 -.272E+02 0.281E-02 0.417E-02 -.321E-02 -.324E+02 0.166E+02 -.108E+04 0.573E+02 -.203E+01 0.111E+04 -.249E+02 -.147E+02 -.272E+02 -.485E-02 0.132E-02 -.751E-02 0.224E+01 -.700E+00 -.789E+03 0.133E+02 0.277E+01 0.816E+03 -.156E+02 -.204E+01 -.272E+02 0.281E-02 0.417E-02 -.321E-02 -.324E+02 0.166E+02 -.108E+04 0.573E+02 -.203E+01 0.111E+04 -.249E+02 -.147E+02 -.272E+02 -.485E-02 0.132E-02 -.751E-02 -.329E+02 -.404E+02 -.110E+04 0.588E+02 0.507E+02 0.107E+04 -.259E+02 -.103E+02 0.324E+02 0.483E-03 0.170E-02 0.120E-02 0.481E+01 -.109E+02 -.396E+03 -.333E+01 0.263E+02 0.420E+03 -.141E+01 -.154E+02 -.244E+02 0.298E-02 0.154E-02 -.308E-02 -.329E+02 -.404E+02 -.110E+04 0.588E+02 0.507E+02 0.107E+04 -.259E+02 -.103E+02 0.324E+02 0.483E-03 0.170E-02 0.120E-02 0.481E+01 -.109E+02 -.396E+03 -.333E+01 0.263E+02 0.420E+03 -.141E+01 -.154E+02 -.244E+02 0.298E-02 0.154E-02 -.308E-02 0.111E+02 -.520E+02 -.249E+02 -.130E+02 0.583E+02 0.301E+02 0.189E+01 -.628E+01 -.516E+01 0.417E-04 -.379E-04 -.108E-03 0.130E+01 0.121E+02 0.174E+03 0.456E+00 -.150E+02 -.179E+03 -.175E+01 0.290E+01 0.461E+01 0.398E-04 -.184E-03 0.637E-03 0.111E+02 -.520E+02 -.249E+02 -.130E+02 0.583E+02 0.301E+02 0.189E+01 -.628E+01 -.516E+01 0.418E-04 -.379E-04 -.108E-03 0.130E+01 0.121E+02 0.174E+03 0.456E+00 -.150E+02 -.179E+03 -.175E+01 0.290E+01 0.461E+01 0.399E-04 -.184E-03 0.637E-03 -.506E+02 0.320E+02 -.438E+01 0.568E+02 -.365E+02 0.770E+01 -.620E+01 0.448E+01 -.328E+01 -.412E-05 -.413E-04 -.993E-04 0.412E+02 -.236E+02 0.133E+03 -.467E+02 0.287E+02 -.135E+03 0.542E+01 -.508E+01 0.208E+01 0.121E-03 -.184E-03 0.655E-03 -.506E+02 0.320E+02 -.438E+01 0.568E+02 -.365E+02 0.770E+01 -.620E+01 0.448E+01 -.328E+01 -.403E-05 -.414E-04 -.992E-04 0.412E+02 -.236E+02 0.133E+03 -.467E+02 0.287E+02 -.135E+03 0.542E+01 -.508E+01 0.208E+01 0.121E-03 -.184E-03 0.655E-03 0.559E+02 0.536E+02 0.458E+02 -.622E+02 -.591E+02 -.476E+02 0.624E+01 0.538E+01 0.181E+01 -.214E-03 -.752E-04 0.269E-05 -.355E+02 -.241E+02 0.113E+03 0.416E+02 0.280E+02 -.113E+03 -.612E+01 -.385E+01 -.372E+00 -.192E-03 0.709E-04 0.659E-03 0.559E+02 0.536E+02 0.458E+02 -.622E+02 -.591E+02 -.476E+02 0.624E+01 0.538E+01 0.181E+01 -.214E-03 -.752E-04 0.268E-05 -.355E+02 -.241E+02 0.113E+03 0.416E+02 0.280E+02 -.113E+03 -.612E+01 -.385E+01 -.372E+00 -.192E-03 0.709E-04 0.659E-03 0.262E+02 -.550E+02 0.258E+02 -.292E+02 0.620E+02 -.268E+02 0.304E+01 -.706E+01 0.992E+00 -.126E-03 0.180E-03 0.439E-04 -.927E+01 0.222E+02 0.190E+03 0.991E+01 -.276E+02 -.195E+03 -.646E+00 0.547E+01 0.470E+01 -.129E-03 0.346E-04 0.708E-03 0.262E+02 -.550E+02 0.258E+02 -.292E+02 0.620E+02 -.268E+02 0.304E+01 -.706E+01 0.992E+00 -.126E-03 0.180E-03 0.440E-04 -.927E+01 0.222E+02 0.190E+03 0.991E+01 -.276E+02 -.195E+03 -.646E+00 0.547E+01 0.470E+01 -.129E-03 0.345E-04 0.708E-03 -.674E+02 -.213E+02 0.747E+02 0.746E+02 0.229E+02 -.779E+02 -.719E+01 -.157E+01 0.317E+01 0.513E-05 0.124E-04 0.401E-03 0.642E+00 -.259E+01 0.162E+03 -.394E+01 0.313E+01 -.167E+03 0.333E+01 -.529E+00 0.466E+01 -.753E-04 0.180E-04 0.392E-03 -.674E+02 -.213E+02 0.747E+02 0.746E+02 0.229E+02 -.779E+02 -.719E+01 -.157E+01 0.317E+01 0.514E-05 0.124E-04 0.401E-03 0.642E+00 -.259E+01 0.162E+03 -.394E+01 0.313E+01 -.167E+03 0.333E+01 -.529E+00 0.466E+01 -.753E-04 0.179E-04 0.392E-03 0.299E+02 0.250E+02 0.820E+02 -.321E+02 -.288E+02 -.859E+02 0.217E+01 0.374E+01 0.382E+01 -.477E-04 0.213E-03 0.645E-03 -.597E+02 -.333E+02 0.114E+03 0.666E+02 0.373E+02 -.116E+03 -.686E+01 -.392E+01 0.159E+01 0.320E-03 0.718E-04 0.494E-03 0.299E+02 0.250E+02 0.820E+02 -.321E+02 -.288E+02 -.859E+02 0.217E+01 0.374E+01 0.382E+01 -.477E-04 0.214E-03 0.645E-03 -.597E+02 -.333E+02 0.114E+03 0.666E+02 0.373E+02 -.116E+03 -.686E+01 -.392E+01 0.159E+01 0.320E-03 0.718E-04 0.494E-03 0.414E+01 -.199E+02 -.383E+02 -.540E+01 0.242E+02 0.325E+02 0.129E+01 -.417E+01 0.579E+01 -.107E-03 0.350E-04 -.365E-03 0.162E+02 0.636E+02 -.151E+03 -.166E+02 -.709E+02 0.148E+03 0.397E+00 0.730E+01 0.227E+01 0.787E-04 0.271E-03 -.119E-03 0.414E+01 -.199E+02 -.383E+02 -.540E+01 0.242E+02 0.325E+02 0.129E+01 -.417E+01 0.579E+01 -.107E-03 0.349E-04 -.365E-03 0.162E+02 0.636E+02 -.151E+03 -.166E+02 -.709E+02 0.148E+03 0.397E+00 0.730E+01 0.227E+01 0.787E-04 0.271E-03 -.119E-03 -.496E+02 0.133E+02 -.103E+03 0.559E+02 -.173E+02 0.102E+03 -.626E+01 0.395E+01 0.140E+01 -.170E-03 0.824E-04 -.296E-03 -.497E+02 -.184E+02 -.147E+03 0.559E+02 0.208E+02 0.144E+03 -.620E+01 -.233E+01 0.325E+01 -.116E-03 -.143E-03 -.226E-03 -.496E+02 0.133E+02 -.103E+03 0.559E+02 -.173E+02 0.102E+03 -.626E+01 0.395E+01 0.140E+01 -.170E-03 0.824E-04 -.296E-03 -.497E+02 -.184E+02 -.147E+03 0.559E+02 0.208E+02 0.144E+03 -.620E+01 -.233E+01 0.325E+01 -.116E-03 -.143E-03 -.226E-03 0.451E+02 0.146E+02 -.103E+03 -.509E+02 -.185E+02 0.102E+03 0.581E+01 0.389E+01 0.170E+01 -.539E-04 -.242E-04 -.517E-03 0.559E+02 -.226E+02 -.151E+03 -.627E+02 0.255E+02 0.148E+03 0.672E+01 -.288E+01 0.290E+01 -.386E-03 -.296E-04 -.560E-03 0.451E+02 0.146E+02 -.103E+03 -.509E+02 -.185E+02 0.102E+03 0.581E+01 0.389E+01 0.170E+01 -.539E-04 -.242E-04 -.517E-03 0.559E+02 -.226E+02 -.151E+03 -.627E+02 0.255E+02 0.148E+03 0.672E+01 -.288E+01 0.290E+01 -.386E-03 -.296E-04 -.560E-03 -.424E+01 -.142E+02 -.498E+02 0.537E+01 0.181E+02 0.447E+02 -.117E+01 -.387E+01 0.516E+01 0.939E-04 0.476E-04 -.268E-03 -.857E+01 0.645E+02 -.149E+03 0.827E+01 -.717E+02 0.147E+03 0.330E+00 0.727E+01 0.244E+01 -.346E-03 -.556E-03 -.653E-03 -.424E+01 -.142E+02 -.498E+02 0.537E+01 0.181E+02 0.447E+02 -.117E+01 -.387E+01 0.516E+01 0.940E-04 0.476E-04 -.268E-03 -.857E+01 0.645E+02 -.149E+03 0.827E+01 -.717E+02 0.147E+03 0.330E+00 0.727E+01 0.244E+01 -.346E-03 -.556E-03 -.653E-03 0.673E+02 -.454E+02 -.211E+03 -.741E+02 0.499E+02 0.213E+03 0.680E+01 -.444E+01 -.226E+01 0.891E-04 0.868E-04 0.622E-04 0.379E+02 0.114E+02 -.664E+01 -.447E+02 -.131E+02 0.267E+01 0.670E+01 0.169E+01 0.387E+01 -.924E-05 -.510E-06 -.577E-03 0.673E+02 -.454E+02 -.211E+03 -.741E+02 0.499E+02 0.213E+03 0.680E+01 -.444E+01 -.226E+01 0.891E-04 0.868E-04 0.622E-04 0.379E+02 0.114E+02 -.664E+01 -.447E+02 -.131E+02 0.267E+01 0.670E+01 0.169E+01 0.387E+01 -.926E-05 -.525E-06 -.577E-03 -.175E+02 0.540E+02 -.244E+03 0.192E+02 -.599E+02 0.250E+03 -.173E+01 0.588E+01 -.584E+01 0.180E-03 0.168E-04 0.864E-04 -.331E+02 0.219E+02 -.508E+01 0.394E+02 -.246E+02 0.112E+01 -.632E+01 0.267E+01 0.394E+01 0.146E-05 0.485E-04 -.493E-03 -.175E+02 0.540E+02 -.244E+03 0.192E+02 -.599E+02 0.250E+03 -.173E+01 0.588E+01 -.584E+01 0.180E-03 0.169E-04 0.863E-04 -.331E+02 0.219E+02 -.508E+01 0.394E+02 -.246E+02 0.112E+01 -.632E+01 0.267E+01 0.394E+01 0.148E-05 0.485E-04 -.493E-03 ----------------------------------------------------------------------------------------------- 0.273E+01 0.477E+02 0.146E+03 -.782E-13 -.316E-12 0.105E-11 -.273E+01 -.477E+02 -.146E+03 -.703E-02 0.616E-02 0.198E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25911 -0.10517 15.11789 0.049371 0.006952 0.003361 3.34613 4.84513 15.11789 0.049371 0.006952 0.003361 6.98862 9.12615 21.22337 -0.016886 -0.010683 -0.017315 3.38338 4.17586 21.22337 -0.016886 -0.010683 -0.017315 3.25378 8.18872 19.01153 0.069311 0.040312 -0.012936 3.79821 1.51220 12.62951 0.048603 0.151364 -0.027672 6.85902 3.23842 19.01153 0.069311 0.040312 -0.012936 0.19297 6.46249 12.62951 0.048603 0.151364 -0.027672 0.89149 2.45238 18.76535 -0.021174 0.020885 0.017313 6.29980 7.39170 12.30849 -0.015274 -0.028687 -0.009455 4.49673 7.40267 18.76535 -0.021174 0.020885 0.017313 2.69457 2.44141 12.30849 -0.015274 -0.028687 -0.009455 3.36464 8.75451 20.47380 -0.014671 -0.013372 -0.024733 3.89462 0.35392 11.77867 -0.030760 -0.073669 -0.025085 6.96987 3.80421 20.47380 -0.014671 -0.013372 -0.024733 0.28939 5.30422 11.77867 -0.030760 -0.073669 -0.025085 3.09337 9.32392 18.13082 0.007050 -0.004896 -0.017858 3.56030 1.00044 14.10239 -0.016720 -0.054148 -0.007023 6.69861 4.37362 18.13082 0.007050 -0.004896 -0.017858 -0.04494 5.95073 14.10239 -0.016720 -0.054148 -0.007023 2.09810 7.26497 18.99690 -0.058370 -0.023790 -0.025823 5.09377 2.29175 12.69620 0.037444 -0.012218 0.025877 5.70334 2.31468 18.99690 -0.058370 -0.023790 -0.025823 1.48853 7.24205 12.69620 0.037444 -0.012218 0.025877 1.11069 0.62804 16.52883 0.009385 0.010712 0.025739 5.40548 8.79323 14.21035 0.000000 0.010357 0.057096 4.71592 5.57834 16.52883 0.009385 0.010712 0.025739 1.80025 3.84294 14.21035 0.000000 0.010357 0.057096 1.84066 5.22898 16.63656 0.058976 0.093777 0.024980 4.86275 4.61238 13.86412 0.016326 0.011550 0.018101 5.44589 0.27868 16.63656 0.058976 0.093777 0.024980 1.25751 9.56267 13.86412 0.016326 0.011550 0.018101 0.52395 7.71060 15.87643 -0.007535 0.036019 0.045306 6.69516 1.91039 14.62846 -0.039652 -0.001407 -0.051115 4.12918 2.76030 15.87643 -0.007535 0.036019 0.045306 3.08993 6.86069 14.62846 -0.039652 -0.001407 -0.051115 1.28848 0.59607 20.64293 -0.029849 -0.037302 0.017985 1.30952 7.89339 21.97808 -0.038175 -0.016382 0.030577 4.89372 5.54636 20.64293 -0.029849 -0.037302 0.017985 4.91476 2.94309 21.97808 -0.038175 -0.016382 0.030577 1.79197 5.47289 20.79202 0.019658 0.030494 -0.033139 1.88801 2.91517 22.03580 0.014681 -0.113137 -0.056030 5.39720 0.52259 20.79202 0.019658 0.030494 -0.033139 5.49324 7.86547 22.03580 0.014681 -0.113137 -0.056030 3.48305 5.11130 23.14279 -0.036047 0.030812 -0.006290 3.30855 3.32949 19.41575 0.080261 0.029719 0.062625 7.08829 0.16100 23.14279 -0.036047 0.030812 -0.006290 6.91379 8.27979 19.41575 0.080261 0.029719 0.062625 0.90308 1.34986 17.14833 0.017296 -0.009167 0.007096 5.72951 8.26579 13.37181 0.007918 -0.013814 -0.029751 4.50832 6.30016 17.14833 0.017296 -0.009167 0.007096 2.12427 3.31549 13.37181 0.007918 -0.013814 -0.029751 1.83398 0.11437 16.93396 0.011692 -0.020587 0.018722 4.71404 9.44884 13.93196 -0.023322 0.002578 -0.023619 5.43922 5.06466 16.93396 0.011692 -0.020587 0.018722 1.10880 4.49854 13.93196 -0.023322 0.002578 -0.023619 1.11102 4.62237 16.42435 -0.057320 -0.080548 -0.048441 5.71587 5.13508 13.90825 -0.035419 -0.022171 0.002251 4.71626 9.57267 16.42435 -0.057320 -0.080548 -0.048441 2.11063 0.18479 13.90825 -0.035419 -0.022171 0.002251 1.43428 6.12484 16.50013 0.047750 -0.060328 0.028196 4.96673 3.84762 13.22299 -0.013753 0.008708 0.016996 5.03952 1.17454 16.50013 0.047750 -0.060328 0.028196 1.36150 8.79792 13.22299 -0.013753 0.008708 0.016996 1.40805 7.89855 15.48313 0.016152 0.019384 -0.023678 6.09142 2.01752 13.78541 0.017537 0.000660 0.030216 5.01328 2.94825 15.48313 0.016152 0.019384 -0.023678 2.48619 6.96782 13.78541 0.017537 0.000660 0.030216 0.16311 7.03360 15.16778 -0.014835 -0.010838 -0.030494 0.31889 2.38900 14.42246 -0.002098 -0.002113 0.005958 3.76834 2.08330 15.16778 -0.014835 -0.010838 -0.030494 3.92412 7.33930 14.42246 -0.002098 -0.002113 0.005958 1.11828 1.17046 19.83611 0.019782 0.062749 -0.011195 1.26598 6.94942 21.67144 -0.017959 -0.005261 -0.000928 4.72352 6.12075 19.83611 0.019782 0.062749 -0.011195 4.87122 1.99913 21.67144 -0.017959 -0.005261 -0.000928 2.11293 0.07380 20.44547 0.034521 0.011849 0.000808 2.14686 8.19916 21.52400 0.004931 0.010490 0.021502 5.71817 5.02410 20.44547 0.034521 0.011849 0.000808 5.75209 3.24887 21.52400 0.004931 0.010490 0.021502 0.98555 4.92779 20.54662 0.022687 0.037753 0.041446 1.04524 3.26955 21.66181 -0.099107 -0.052962 -0.037790 4.59078 -0.02250 20.54662 0.022687 0.037753 0.041446 4.65047 8.21984 21.66181 -0.099107 -0.052962 -0.037790 1.96580 6.08093 19.99036 -0.007665 0.007376 -0.001754 1.83944 1.97858 21.70533 0.040627 0.043192 0.021623 5.57104 1.13063 19.99036 -0.007665 0.007376 -0.001754 5.44467 6.92887 21.70533 0.040627 0.043192 0.021623 2.69260 5.60420 23.42398 0.035542 0.001271 0.012006 2.47936 3.11085 18.93026 -0.078747 0.002866 -0.066827 6.29784 0.65391 23.42398 0.035542 0.001271 0.012006 6.08459 8.06115 18.93026 -0.078747 0.002866 -0.066827 0.05086 -0.50746 23.82742 -0.006880 -0.014298 0.048079 0.48681 7.94090 18.92010 -0.005281 -0.000053 0.005094 3.65610 4.44283 23.82742 -0.006880 -0.014298 0.048079 4.09204 2.99061 18.92010 -0.005281 -0.000053 0.005094 ----------------------------------------------------------------------------------- total drift: -0.001267 0.001862 -0.002790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7271978872 eV energy without entropy= -504.7271978424 energy(sigma->0) = -504.72719786 d Force = 0.2837373E-02[ 0.254E-02, 0.314E-02] d Energy = 0.2847211E-02-0.984E-05 d Force =-0.4049042E+00[-0.397E+00,-0.412E+00] d Ewald =-0.4049049E+00 0.694E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002847 1 .order -0.002837 -0.003136 -0.002539 (g-gl).g = 0.266E-01 g.g = 0.258E-01 gl.gl = 0.156E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho =-0.950E-04 gamma = 1.71025 trial = 0.12222 opt step = 0.48887 (harmonic = 0.64147) maximal distance =0.00869447 next E = -504.732581 (d E = -0.00823) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2403361E-02 (-0.4267339E+00) number of electron 319.9999990 magnetization augmentation part 24.2986043 magnetization free energy = -0.499410049440E+03 energy without entropy= -0.499410049390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7470241E-02 (-0.8215917E-02) number of electron 319.9999990 magnetization augmentation part 24.2985473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 1.0084 free energy = -0.499417519680E+03 energy without entropy= -0.499417519638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4347745E-03 (-0.1374764E-03) number of electron 319.9999990 magnetization augmentation part 24.2989620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 1.0402 1.9271 free energy = -0.499417084906E+03 energy without entropy= -0.499417084858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8441780E-04 (-0.1028957E-03) number of electron 319.9999990 magnetization augmentation part 24.2994616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.2092 0.9809 0.9809 free energy = -0.499417000488E+03 energy without entropy= -0.499417000430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7696595E-05 (-0.1715172E-04) number of electron 319.9999990 magnetization augmentation part 24.2992998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.3616 1.0845 1.0845 0.8070 free energy = -0.499417008185E+03 energy without entropy= -0.499417008128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1298795E-05 (-0.3179550E-05) number of electron 319.9999990 magnetization augmentation part 24.2992998 magnetization free energy = -0.499417009483E+03 energy without entropy= -0.499417009429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6573 2 -41.6573 3 -44.6234 4 -44.6234 5-100.1179 6 -96.0049 7-100.1179 8 -96.0049 9 -79.8952 10 -75.6674 11 -79.8952 12 -75.6674 13 -80.2102 14 -75.2579 15 -80.2102 16 -75.2579 17 -79.4474 18 -76.1752 19 -79.4474 20 -76.1752 21 -79.7916 22 -75.9118 23 -79.7916 24 -75.9118 25 -78.5854 26 -77.0932 27 -78.5854 28 -77.0932 29 -78.3834 30 -76.6363 31 -78.3834 32 -76.6363 33 -77.5581 34 -77.2496 35 -77.5581 36 -77.2496 37 -80.8164 38 -80.7491 39 -80.8164 40 -80.7491 41 -80.6805 42 -80.6455 43 -80.6805 44 -80.6455 45 -81.6752 46 -79.9394 47 -81.6752 48 -79.9394 49 -42.5078 50 -39.4079 51 -42.5078 52 -39.4079 53 -42.3958 54 -40.5212 55 -42.3958 56 -40.5212 57 -42.3278 58 -39.8502 59 -42.3278 60 -39.8502 61 -41.7515 62 -39.7186 63 -41.7515 64 -39.7186 65 -41.3857 66 -39.6570 67 -41.3857 68 -39.6570 69 -40.0222 70 -40.9641 71 -40.0222 72 -40.9641 73 -43.8355 74 -44.2241 75 -43.8355 76 -44.2241 77 -44.1687 78 -44.1052 79 -44.1687 80 -44.1052 81 -43.9628 82 -44.2744 83 -43.9628 84 -44.2744 85 -43.4630 86 -44.0795 87 -43.4630 88 -44.0795 89 -45.5400 90 -43.3108 91 -45.5400 92 -43.3108 93 -45.4890 94 -43.3060 95 -45.4890 96 -43.3060 E-fermi : -1.7138 XC(G=0): -4.2579 alpha+bet : -3.1374 Fermi energy: -1.7137939314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5690 2.00000 2 -28.5510 2.00000 3 -26.3907 2.00000 4 -26.3811 2.00000 5 -25.7488 2.00000 6 -25.6512 2.00000 7 -25.5542 2.00000 8 -25.4758 2.00000 9 -25.4698 2.00000 10 -25.2461 2.00000 11 -25.0985 2.00000 12 -25.0684 2.00000 13 -24.6685 2.00000 14 -24.6577 2.00000 15 -24.4284 2.00000 16 -24.4246 2.00000 17 -24.4062 2.00000 18 -24.4005 2.00000 19 -24.3624 2.00000 20 -24.3526 2.00000 21 -24.1801 2.00000 22 -24.0736 2.00000 23 -23.3468 2.00000 24 -23.3258 2.00000 25 -23.1180 2.00000 26 -23.1177 2.00000 27 -22.1755 2.00000 28 -22.1735 2.00000 29 -21.7951 2.00000 30 -21.7863 2.00000 31 -21.6287 2.00000 32 -21.5490 2.00000 33 -21.2878 2.00000 34 -21.1740 2.00000 35 -20.3557 2.00000 36 -20.2873 2.00000 37 -20.2582 2.00000 38 -20.2282 2.00000 39 -20.1102 2.00000 40 -20.0407 2.00000 41 -14.8861 2.00000 42 -14.4847 2.00000 43 -14.2388 2.00000 44 -14.2159 2.00000 45 -13.8976 2.00000 46 -13.7800 2.00000 47 -13.5043 2.00000 48 -13.1718 2.00000 49 -12.9968 2.00000 50 -12.9155 2.00000 51 -12.9081 2.00000 52 -12.8538 2.00000 53 -12.6488 2.00000 54 -12.5808 2.00000 55 -12.1210 2.00000 56 -11.9107 2.00000 57 -11.7797 2.00000 58 -11.6506 2.00000 59 -11.5907 2.00000 60 -11.3534 2.00000 61 -11.2969 2.00000 62 -11.2447 2.00000 63 -11.0118 2.00000 64 -10.8283 2.00000 65 -10.8180 2.00000 66 -10.7890 2.00000 67 -10.6951 2.00000 68 -10.6877 2.00000 69 -10.6315 2.00000 70 -10.5063 2.00000 71 -10.4498 2.00000 72 -10.2319 2.00000 73 -10.1628 2.00000 74 -10.0610 2.00000 75 -10.0539 2.00000 76 -10.0435 2.00000 77 -9.9839 2.00000 78 -9.8021 2.00000 79 -9.7861 2.00000 80 -9.7781 2.00000 81 -9.7444 2.00000 82 -9.6316 2.00000 83 -9.6154 2.00000 84 -9.4775 2.00000 85 -9.1638 2.00000 86 -8.9125 2.00000 87 -8.7298 2.00000 88 -8.7167 2.00000 89 -8.5354 2.00000 90 -8.5116 2.00000 91 -8.5073 2.00000 92 -8.4055 2.00000 93 -8.3997 2.00000 94 -8.3658 2.00000 95 -8.2254 2.00000 96 -8.1588 2.00000 97 -8.1255 2.00000 98 -8.0589 2.00000 99 -8.0046 2.00000 100 -7.9890 2.00000 101 -7.9334 2.00000 102 -7.9316 2.00000 103 -7.9100 2.00000 104 -7.8785 2.00000 105 -7.8305 2.00000 106 -7.7956 2.00000 107 -7.7933 2.00000 108 -7.7610 2.00000 109 -7.7567 2.00000 110 -7.5853 2.00000 111 -7.5318 2.00000 112 -7.5003 2.00000 113 -7.4690 2.00000 114 -7.3155 2.00000 115 -7.1181 2.00000 116 -6.9293 2.00000 117 -6.8057 2.00000 118 -6.7635 2.00000 119 -6.7519 2.00000 120 -6.7215 2.00000 121 -6.7196 2.00000 122 -6.6877 2.00000 123 -6.4756 2.00000 124 -6.4531 2.00000 125 -6.3532 2.00000 126 -6.3248 2.00000 127 -6.2557 2.00000 128 -6.2466 2.00000 129 -6.2076 2.00000 130 -6.0637 2.00000 131 -6.0316 2.00000 132 -6.0051 2.00000 133 -5.4222 2.00000 134 -5.3260 2.00000 135 -5.3109 2.00000 136 -5.2032 2.00000 137 -5.0156 2.00000 138 -4.9652 2.00000 139 -4.8271 2.00000 140 -4.7384 2.00000 141 -4.4988 2.00000 142 -4.4840 2.00000 143 -4.4134 2.00000 144 -4.2727 2.00000 145 -4.2635 2.00000 146 -4.1470 2.00000 147 -3.9070 2.00000 148 -3.8821 2.00000 149 -3.7884 2.00000 150 -3.7809 2.00000 151 -3.6805 2.00000 152 -3.6603 2.00000 153 -3.5449 2.00000 154 -3.4118 2.00000 155 -2.4416 2.00000 156 -2.3849 2.00000 157 -2.2188 2.00000 158 -2.1182 2.00000 159 -1.9182 2.00000 160 -1.8924 2.00000 161 -1.5400 0.00000 162 -0.3458 0.00000 163 -0.0194 0.00000 164 0.3498 0.00000 165 1.0319 0.00000 166 1.2091 0.00000 167 1.4614 0.00000 168 1.8370 0.00000 169 1.9379 0.00000 170 1.9538 0.00000 171 1.9609 0.00000 172 2.1724 0.00000 173 2.4338 0.00000 174 2.5240 0.00000 175 2.6486 0.00000 176 2.7329 0.00000 177 2.8145 0.00000 178 2.9280 0.00000 179 2.9530 0.00000 180 2.9627 0.00000 181 2.9756 0.00000 182 3.1239 0.00000 183 3.1409 0.00000 184 3.2356 0.00000 185 3.2879 0.00000 186 3.4664 0.00000 187 3.5239 0.00000 188 3.7179 0.00000 189 3.7380 0.00000 190 3.7654 0.00000 191 3.7822 0.00000 192 3.9272 0.00000 193 4.0869 0.00000 194 4.1331 0.00000 195 4.1503 0.00000 196 4.1940 0.00000 197 4.2874 0.00000 198 4.4311 0.00000 199 4.4716 0.00000 200 4.6353 0.00000 201 4.6894 0.00000 202 4.8430 0.00000 203 4.9295 0.00000 204 5.0031 0.00000 205 5.1718 0.00000 206 5.2113 0.00000 207 5.2486 0.00000 208 5.2707 0.00000 209 5.2857 0.00000 210 5.3091 0.00000 211 5.4291 0.00000 212 5.4568 0.00000 213 5.5169 0.00000 214 5.5796 0.00000 215 5.6321 0.00000 216 5.6351 0.00000 217 5.7328 0.00000 218 5.7761 0.00000 219 5.8089 0.00000 220 5.8695 0.00000 221 5.9035 0.00000 222 5.9422 0.00000 223 5.9495 0.00000 224 6.0464 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5623 2.00000 2 -28.5532 2.00000 3 -26.3878 2.00000 4 -26.3830 2.00000 5 -25.7303 2.00000 6 -25.6840 2.00000 7 -25.5315 2.00000 8 -25.4942 2.00000 9 -25.4223 2.00000 10 -25.3102 2.00000 11 -25.0985 2.00000 12 -25.0838 2.00000 13 -24.7249 2.00000 14 -24.7100 2.00000 15 -24.4678 2.00000 16 -24.4526 2.00000 17 -24.4219 2.00000 18 -24.4108 2.00000 19 -24.2521 2.00000 20 -24.2206 2.00000 21 -24.1553 2.00000 22 -24.0771 2.00000 23 -23.3420 2.00000 24 -23.3313 2.00000 25 -23.1187 2.00000 26 -23.1185 2.00000 27 -22.1719 2.00000 28 -22.1711 2.00000 29 -21.8272 2.00000 30 -21.8265 2.00000 31 -21.5804 2.00000 32 -21.5408 2.00000 33 -21.2502 2.00000 34 -21.1965 2.00000 35 -20.3373 2.00000 36 -20.2987 2.00000 37 -20.2608 2.00000 38 -20.2504 2.00000 39 -20.0870 2.00000 40 -20.0522 2.00000 41 -14.8654 2.00000 42 -14.6888 2.00000 43 -14.2338 2.00000 44 -14.2218 2.00000 45 -13.9079 2.00000 46 -13.8307 2.00000 47 -13.3582 2.00000 48 -13.3271 2.00000 49 -13.1371 2.00000 50 -13.0571 2.00000 51 -12.8091 2.00000 52 -12.7893 2.00000 53 -12.6307 2.00000 54 -12.5377 2.00000 55 -12.0261 2.00000 56 -11.9662 2.00000 57 -11.6164 2.00000 58 -11.5291 2.00000 59 -11.5039 2.00000 60 -11.3195 2.00000 61 -11.2530 2.00000 62 -11.2284 2.00000 63 -10.9799 2.00000 64 -10.8531 2.00000 65 -10.8267 2.00000 66 -10.7688 2.00000 67 -10.7291 2.00000 68 -10.6699 2.00000 69 -10.6399 2.00000 70 -10.5423 2.00000 71 -10.3132 2.00000 72 -10.2293 2.00000 73 -10.1282 2.00000 74 -10.0798 2.00000 75 -10.0460 2.00000 76 -10.0011 2.00000 77 -9.9859 2.00000 78 -9.9750 2.00000 79 -9.7946 2.00000 80 -9.7717 2.00000 81 -9.7198 2.00000 82 -9.6163 2.00000 83 -9.5506 2.00000 84 -9.4432 2.00000 85 -9.1167 2.00000 86 -8.9032 2.00000 87 -8.8287 2.00000 88 -8.7539 2.00000 89 -8.5887 2.00000 90 -8.5711 2.00000 91 -8.4280 2.00000 92 -8.4097 2.00000 93 -8.3576 2.00000 94 -8.3224 2.00000 95 -8.2291 2.00000 96 -8.1524 2.00000 97 -8.1012 2.00000 98 -8.0932 2.00000 99 -8.0599 2.00000 100 -8.0529 2.00000 101 -8.0523 2.00000 102 -8.0016 2.00000 103 -7.9586 2.00000 104 -7.8704 2.00000 105 -7.8377 2.00000 106 -7.7952 2.00000 107 -7.7221 2.00000 108 -7.7130 2.00000 109 -7.6663 2.00000 110 -7.5597 2.00000 111 -7.5401 2.00000 112 -7.5169 2.00000 113 -7.4674 2.00000 114 -7.4597 2.00000 115 -7.0592 2.00000 116 -7.0144 2.00000 117 -6.8250 2.00000 118 -6.8083 2.00000 119 -6.7583 2.00000 120 -6.7442 2.00000 121 -6.6684 2.00000 122 -6.6110 2.00000 123 -6.4301 2.00000 124 -6.3943 2.00000 125 -6.3500 2.00000 126 -6.3392 2.00000 127 -6.2747 2.00000 128 -6.2307 2.00000 129 -6.2058 2.00000 130 -6.1627 2.00000 131 -6.1240 2.00000 132 -6.0894 2.00000 133 -5.4021 2.00000 134 -5.3606 2.00000 135 -5.3076 2.00000 136 -5.2218 2.00000 137 -4.9974 2.00000 138 -4.9654 2.00000 139 -4.8118 2.00000 140 -4.7758 2.00000 141 -4.4929 2.00000 142 -4.4829 2.00000 143 -4.3626 2.00000 144 -4.3010 2.00000 145 -4.2656 2.00000 146 -4.2226 2.00000 147 -3.9229 2.00000 148 -3.9152 2.00000 149 -3.7624 2.00000 150 -3.7481 2.00000 151 -3.6829 2.00000 152 -3.6821 2.00000 153 -3.5020 2.00000 154 -3.4358 2.00000 155 -2.4138 2.00000 156 -2.3873 2.00000 157 -2.1904 2.00000 158 -2.1407 2.00000 159 -1.9184 2.00000 160 -1.9062 2.00000 161 -1.1881 0.00000 162 -0.4666 0.00000 163 0.3225 0.00000 164 0.3672 0.00000 165 0.7615 0.00000 166 1.1027 0.00000 167 1.5386 0.00000 168 1.5751 0.00000 169 1.7356 0.00000 170 1.8500 0.00000 171 2.1654 0.00000 172 2.3079 0.00000 173 2.4301 0.00000 174 2.4451 0.00000 175 2.5697 0.00000 176 2.6891 0.00000 177 2.7406 0.00000 178 2.8847 0.00000 179 3.0088 0.00000 180 3.0570 0.00000 181 3.1054 0.00000 182 3.1131 0.00000 183 3.2721 0.00000 184 3.3181 0.00000 185 3.3487 0.00000 186 3.4368 0.00000 187 3.4858 0.00000 188 3.7133 0.00000 189 3.7237 0.00000 190 3.7988 0.00000 191 3.8748 0.00000 192 4.0293 0.00000 193 4.1354 0.00000 194 4.1760 0.00000 195 4.2220 0.00000 196 4.3523 0.00000 197 4.4768 0.00000 198 4.5035 0.00000 199 4.5775 0.00000 200 4.6251 0.00000 201 4.7727 0.00000 202 4.7832 0.00000 203 4.8890 0.00000 204 4.9496 0.00000 205 4.9803 0.00000 206 5.0820 0.00000 207 5.1142 0.00000 208 5.1703 0.00000 209 5.2911 0.00000 210 5.4056 0.00000 211 5.4059 0.00000 212 5.4903 0.00000 213 5.5018 0.00000 214 5.5264 0.00000 215 5.6138 0.00000 216 5.6390 0.00000 217 5.7237 0.00000 218 5.7771 0.00000 219 5.8056 0.00000 220 5.8188 0.00000 221 5.8936 0.00000 222 5.9132 0.00000 223 6.0169 0.00000 224 6.0270 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5600 2.00000 2 -28.5600 2.00000 3 -26.3858 2.00000 4 -26.3858 2.00000 5 -25.6936 2.00000 6 -25.6936 2.00000 7 -25.5784 2.00000 8 -25.5784 2.00000 9 -25.2669 2.00000 10 -25.2669 2.00000 11 -25.1233 2.00000 12 -25.1233 2.00000 13 -24.6611 2.00000 14 -24.6611 2.00000 15 -24.4174 2.00000 16 -24.4174 2.00000 17 -24.4124 2.00000 18 -24.4124 2.00000 19 -24.3576 2.00000 20 -24.3576 2.00000 21 -24.1226 2.00000 22 -24.1226 2.00000 23 -23.3366 2.00000 24 -23.3366 2.00000 25 -23.1180 2.00000 26 -23.1180 2.00000 27 -22.1744 2.00000 28 -22.1744 2.00000 29 -21.7924 2.00000 30 -21.7924 2.00000 31 -21.5866 2.00000 32 -21.5866 2.00000 33 -21.2352 2.00000 34 -21.2352 2.00000 35 -20.3175 2.00000 36 -20.3175 2.00000 37 -20.2414 2.00000 38 -20.2414 2.00000 39 -20.0774 2.00000 40 -20.0774 2.00000 41 -14.7383 2.00000 42 -14.7383 2.00000 43 -14.2283 2.00000 44 -14.2283 2.00000 45 -13.6664 2.00000 46 -13.6664 2.00000 47 -13.4703 2.00000 48 -13.4703 2.00000 49 -12.9434 2.00000 50 -12.9434 2.00000 51 -12.8952 2.00000 52 -12.8952 2.00000 53 -12.6608 2.00000 54 -12.6608 2.00000 55 -11.9565 2.00000 56 -11.9565 2.00000 57 -11.6469 2.00000 58 -11.6469 2.00000 59 -11.5222 2.00000 60 -11.5222 2.00000 61 -11.2911 2.00000 62 -11.2911 2.00000 63 -10.9022 2.00000 64 -10.9022 2.00000 65 -10.7828 2.00000 66 -10.7828 2.00000 67 -10.7494 2.00000 68 -10.7494 2.00000 69 -10.6346 2.00000 70 -10.6346 2.00000 71 -10.2976 2.00000 72 -10.2976 2.00000 73 -10.0923 2.00000 74 -10.0923 2.00000 75 -10.0248 2.00000 76 -10.0248 2.00000 77 -9.8572 2.00000 78 -9.8572 2.00000 79 -9.7752 2.00000 80 -9.7752 2.00000 81 -9.7334 2.00000 82 -9.7334 2.00000 83 -9.5632 2.00000 84 -9.5632 2.00000 85 -8.9799 2.00000 86 -8.9799 2.00000 87 -8.7327 2.00000 88 -8.7327 2.00000 89 -8.5402 2.00000 90 -8.5402 2.00000 91 -8.4776 2.00000 92 -8.4776 2.00000 93 -8.3783 2.00000 94 -8.3783 2.00000 95 -8.1794 2.00000 96 -8.1794 2.00000 97 -8.0884 2.00000 98 -8.0884 2.00000 99 -8.0475 2.00000 100 -8.0475 2.00000 101 -7.9716 2.00000 102 -7.9716 2.00000 103 -7.8693 2.00000 104 -7.8693 2.00000 105 -7.7923 2.00000 106 -7.7923 2.00000 107 -7.7552 2.00000 108 -7.7552 2.00000 109 -7.5531 2.00000 110 -7.5531 2.00000 111 -7.5398 2.00000 112 -7.5398 2.00000 113 -7.4521 2.00000 114 -7.4521 2.00000 115 -7.0783 2.00000 116 -7.0783 2.00000 117 -6.8423 2.00000 118 -6.8423 2.00000 119 -6.7568 2.00000 120 -6.7568 2.00000 121 -6.6551 2.00000 122 -6.6551 2.00000 123 -6.4168 2.00000 124 -6.4168 2.00000 125 -6.3326 2.00000 126 -6.3326 2.00000 127 -6.2351 2.00000 128 -6.2351 2.00000 129 -6.1358 2.00000 130 -6.1358 2.00000 131 -6.0445 2.00000 132 -6.0445 2.00000 133 -5.3528 2.00000 134 -5.3528 2.00000 135 -5.2446 2.00000 136 -5.2446 2.00000 137 -5.0039 2.00000 138 -5.0039 2.00000 139 -4.7807 2.00000 140 -4.7807 2.00000 141 -4.4785 2.00000 142 -4.4785 2.00000 143 -4.3185 2.00000 144 -4.3185 2.00000 145 -4.2521 2.00000 146 -4.2521 2.00000 147 -3.9116 2.00000 148 -3.9116 2.00000 149 -3.7494 2.00000 150 -3.7494 2.00000 151 -3.7038 2.00000 152 -3.7038 2.00000 153 -3.4710 2.00000 154 -3.4710 2.00000 155 -2.4053 2.00000 156 -2.4053 2.00000 157 -2.1683 2.00000 158 -2.1683 2.00000 159 -1.9107 2.00000 160 -1.9107 2.00000 161 -1.1210 0.00000 162 -1.1210 0.00000 163 0.3972 0.00000 164 0.3972 0.00000 165 1.2044 0.00000 166 1.2044 0.00000 167 1.5648 0.00000 168 1.5648 0.00000 169 1.8390 0.00000 170 1.8390 0.00000 171 2.1060 0.00000 172 2.1060 0.00000 173 2.4346 0.00000 174 2.4346 0.00000 175 2.6250 0.00000 176 2.6250 0.00000 177 2.8717 0.00000 178 2.8717 0.00000 179 3.0013 0.00000 180 3.0013 0.00000 181 3.0741 0.00000 182 3.0741 0.00000 183 3.2035 0.00000 184 3.2035 0.00000 185 3.3711 0.00000 186 3.3711 0.00000 187 3.5551 0.00000 188 3.5551 0.00000 189 3.7539 0.00000 190 3.7539 0.00000 191 3.9282 0.00000 192 3.9282 0.00000 193 4.2493 0.00000 194 4.2493 0.00000 195 4.3853 0.00000 196 4.3853 0.00000 197 4.4829 0.00000 198 4.4829 0.00000 199 4.5791 0.00000 200 4.5791 0.00000 201 4.7522 0.00000 202 4.7522 0.00000 203 4.9416 0.00000 204 4.9416 0.00000 205 4.9706 0.00000 206 4.9706 0.00000 207 5.1270 0.00000 208 5.1270 0.00000 209 5.1709 0.00000 210 5.1709 0.00000 211 5.4110 0.00000 212 5.4110 0.00000 213 5.5341 0.00000 214 5.5341 0.00000 215 5.5759 0.00000 216 5.5759 0.00000 217 5.6467 0.00000 218 5.6467 0.00000 219 5.7793 0.00000 220 5.7793 0.00000 221 5.8879 0.00000 222 5.8879 0.00000 223 5.9229 0.00000 224 5.9229 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5578 2.00000 2 -28.5577 2.00000 3 -26.3862 2.00000 4 -26.3845 2.00000 5 -25.6894 2.00000 6 -25.6675 2.00000 7 -25.6053 2.00000 8 -25.5966 2.00000 9 -25.2641 2.00000 10 -25.2477 2.00000 11 -25.1657 2.00000 12 -25.1120 2.00000 13 -24.7286 2.00000 14 -24.7253 2.00000 15 -24.4653 2.00000 16 -24.4500 2.00000 17 -24.4169 2.00000 18 -24.4158 2.00000 19 -24.2402 2.00000 20 -24.2370 2.00000 21 -24.1214 2.00000 22 -24.0990 2.00000 23 -23.3430 2.00000 24 -23.3300 2.00000 25 -23.1199 2.00000 26 -23.1180 2.00000 27 -22.1742 2.00000 28 -22.1689 2.00000 29 -21.8374 2.00000 30 -21.8228 2.00000 31 -21.5654 2.00000 32 -21.5416 2.00000 33 -21.2535 2.00000 34 -21.2007 2.00000 35 -20.3389 2.00000 36 -20.2970 2.00000 37 -20.2611 2.00000 38 -20.2500 2.00000 39 -20.0945 2.00000 40 -20.0445 2.00000 41 -14.8276 2.00000 42 -14.7619 2.00000 43 -14.2381 2.00000 44 -14.2191 2.00000 45 -13.7776 2.00000 46 -13.7635 2.00000 47 -13.4562 2.00000 48 -13.4133 2.00000 49 -13.1309 2.00000 50 -13.0875 2.00000 51 -12.8521 2.00000 52 -12.7702 2.00000 53 -12.6064 2.00000 54 -12.5788 2.00000 55 -11.9022 2.00000 56 -11.8139 2.00000 57 -11.7052 2.00000 58 -11.6586 2.00000 59 -11.4524 2.00000 60 -11.3324 2.00000 61 -11.3286 2.00000 62 -11.1362 2.00000 63 -10.9965 2.00000 64 -10.8700 2.00000 65 -10.8071 2.00000 66 -10.7944 2.00000 67 -10.7454 2.00000 68 -10.6824 2.00000 69 -10.6736 2.00000 70 -10.5058 2.00000 71 -10.2603 2.00000 72 -10.2293 2.00000 73 -10.0948 2.00000 74 -10.0916 2.00000 75 -10.0467 2.00000 76 -9.9982 2.00000 77 -9.9840 2.00000 78 -9.9562 2.00000 79 -9.7722 2.00000 80 -9.7263 2.00000 81 -9.7014 2.00000 82 -9.6960 2.00000 83 -9.5390 2.00000 84 -9.5127 2.00000 85 -9.0586 2.00000 86 -9.0106 2.00000 87 -8.8152 2.00000 88 -8.7688 2.00000 89 -8.6352 2.00000 90 -8.5702 2.00000 91 -8.4394 2.00000 92 -8.4245 2.00000 93 -8.3234 2.00000 94 -8.3226 2.00000 95 -8.1928 2.00000 96 -8.1908 2.00000 97 -8.1350 2.00000 98 -8.1283 2.00000 99 -8.0559 2.00000 100 -8.0417 2.00000 101 -7.9988 2.00000 102 -7.9987 2.00000 103 -7.8994 2.00000 104 -7.8849 2.00000 105 -7.7965 2.00000 106 -7.7954 2.00000 107 -7.6948 2.00000 108 -7.6738 2.00000 109 -7.6130 2.00000 110 -7.5621 2.00000 111 -7.5558 2.00000 112 -7.5209 2.00000 113 -7.4531 2.00000 114 -7.4129 2.00000 115 -7.1653 2.00000 116 -7.0141 2.00000 117 -6.9656 2.00000 118 -6.7917 2.00000 119 -6.7721 2.00000 120 -6.6911 2.00000 121 -6.6523 2.00000 122 -6.6363 2.00000 123 -6.4379 2.00000 124 -6.4247 2.00000 125 -6.3792 2.00000 126 -6.2634 2.00000 127 -6.2615 2.00000 128 -6.2410 2.00000 129 -6.2059 2.00000 130 -6.1588 2.00000 131 -6.1038 2.00000 132 -6.1010 2.00000 133 -5.4154 2.00000 134 -5.3431 2.00000 135 -5.3109 2.00000 136 -5.1929 2.00000 137 -5.0079 2.00000 138 -4.9354 2.00000 139 -4.8198 2.00000 140 -4.8153 2.00000 141 -4.5276 2.00000 142 -4.4158 2.00000 143 -4.3732 2.00000 144 -4.3208 2.00000 145 -4.2469 2.00000 146 -4.2263 2.00000 147 -3.9249 2.00000 148 -3.9080 2.00000 149 -3.8037 2.00000 150 -3.7190 2.00000 151 -3.6967 2.00000 152 -3.6932 2.00000 153 -3.4843 2.00000 154 -3.4316 2.00000 155 -2.4250 2.00000 156 -2.3844 2.00000 157 -2.1991 2.00000 158 -2.1273 2.00000 159 -1.9197 2.00000 160 -1.9006 2.00000 161 -0.9225 0.00000 162 -0.7690 0.00000 163 0.1963 0.00000 164 0.2789 0.00000 165 0.8878 0.00000 166 1.0622 0.00000 167 1.5607 0.00000 168 1.6568 0.00000 169 2.0092 0.00000 170 2.0523 0.00000 171 2.0711 0.00000 172 2.2283 0.00000 173 2.4648 0.00000 174 2.5140 0.00000 175 2.5879 0.00000 176 2.6524 0.00000 177 2.8271 0.00000 178 2.8604 0.00000 179 2.9547 0.00000 180 3.0913 0.00000 181 3.1203 0.00000 182 3.1295 0.00000 183 3.1846 0.00000 184 3.2248 0.00000 185 3.3066 0.00000 186 3.3738 0.00000 187 3.6045 0.00000 188 3.6182 0.00000 189 3.6727 0.00000 190 3.7276 0.00000 191 3.8385 0.00000 192 3.8599 0.00000 193 4.1481 0.00000 194 4.1499 0.00000 195 4.3075 0.00000 196 4.3653 0.00000 197 4.4443 0.00000 198 4.4617 0.00000 199 4.6381 0.00000 200 4.6717 0.00000 201 4.7859 0.00000 202 4.8055 0.00000 203 4.8419 0.00000 204 4.9463 0.00000 205 4.9979 0.00000 206 5.0059 0.00000 207 5.0560 0.00000 208 5.1856 0.00000 209 5.2394 0.00000 210 5.3458 0.00000 211 5.3844 0.00000 212 5.4741 0.00000 213 5.5490 0.00000 214 5.5825 0.00000 215 5.6319 0.00000 216 5.6390 0.00000 217 5.6701 0.00000 218 5.7182 0.00000 219 5.7524 0.00000 220 5.8001 0.00000 221 5.8563 0.00000 222 5.8660 0.00000 223 5.9418 0.00000 224 6.0127 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.006 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.345 -0.001 -0.002 0.002 0.012 -0.000 6.909 0.001 -0.001 10.345 0.002 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.011 10.345 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.006 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.013 -0.003 0.014 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.006 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289188 Edisp (eV): -5.31523 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78690.59608 79017.89096-85579.46929 -366.89718 365.72808 300.23992 Hartree 83431.45270 83747.57217-77798.09663 -181.00294 183.97151 181.18024 E(xc) -1470.70079 -1470.34029 -1474.05175 -0.87289 0.91355 0.79136 Local ************************159007.81573 511.99916 -516.46194 -459.23791 n-local -843.15173 -835.88787 -856.99612 -3.19325 0.85580 0.89547 augment 206.50913 209.24122 220.33157 2.30278 -2.18277 -1.34121 Kinetic 6059.30589 6085.76691 6271.47408 38.13420 -32.91665 -23.48611 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71163 -6.40990 -5.80221 0.08321 -0.18788 0.00671 ------------------------------------------------------------------------------------- Total 3.58786 1.45857 -2.05598 0.55308 -0.28031 -0.95152 in kB 3.09704 1.25904 -1.77472 0.47742 -0.24196 -0.82135 external pressure = 0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.370E+01 0.317E+01 0.145E+03 -.313E+01 -.257E+01 -.146E+03 -.519E+00 -.601E+00 0.152E+01 0.167E-03 0.793E-04 0.154E-02 0.370E+01 0.317E+01 0.145E+03 -.313E+01 -.257E+01 -.146E+03 -.519E+00 -.601E+00 0.152E+01 0.167E-03 0.793E-04 0.154E-02 -.440E+00 0.742E+00 -.277E+03 0.193E+00 -.133E+01 0.276E+03 0.226E+00 0.577E+00 0.993E+00 -.753E-04 -.697E-05 -.102E-02 -.440E+00 0.742E+00 -.277E+03 0.193E+00 -.133E+01 0.276E+03 0.226E+00 0.577E+00 0.993E+00 -.753E-04 -.706E-05 -.102E-02 -.105E+02 -.797E+01 -.288E+03 0.897E+01 0.938E+01 0.282E+03 0.152E+01 -.137E+01 0.584E+01 0.174E-02 -.862E-03 -.561E-02 0.508E+01 0.204E+01 0.991E+03 -.630E+01 -.499E+01 -.997E+03 0.129E+01 0.294E+01 0.606E+01 -.821E-03 -.339E-02 0.112E-01 -.105E+02 -.797E+01 -.288E+03 0.897E+01 0.938E+01 0.282E+03 0.152E+01 -.137E+01 0.584E+01 0.174E-02 -.862E-03 -.561E-02 0.508E+01 0.204E+01 0.991E+03 -.630E+01 -.499E+01 -.997E+03 0.129E+01 0.294E+01 0.606E+01 -.821E-03 -.339E-02 0.112E-01 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.114E-02 0.162E-02 -.828E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.339E+02 -.253E+02 0.188E+02 -.235E-02 -.674E-02 0.601E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.114E-02 0.162E-02 -.828E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.339E+02 -.253E+02 0.188E+02 -.235E-02 -.674E-02 0.601E-02 -.196E+02 -.902E+02 -.854E+03 0.222E+02 0.101E+03 0.884E+03 -.259E+01 -.110E+02 -.304E+02 0.265E-02 -.366E-02 -.122E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.348E+01 0.423E+02 0.328E+02 -.245E-02 0.291E-03 0.144E-01 -.196E+02 -.902E+02 -.854E+03 0.222E+02 0.101E+03 0.884E+03 -.259E+01 -.110E+02 -.304E+02 0.265E-02 -.366E-02 -.122E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.348E+01 0.423E+02 0.328E+02 -.245E-02 0.291E-03 0.144E-01 0.133E+02 -.201E+03 0.376E+02 -.169E+02 0.241E+03 -.685E+02 0.361E+01 -.405E+02 0.309E+02 0.298E-02 0.338E-02 -.103E-02 0.605E+02 0.994E+02 0.477E+03 -.655E+02 -.113E+03 -.448E+03 0.497E+01 0.135E+02 -.295E+02 -.283E-02 -.329E-02 -.320E-03 0.133E+02 -.201E+03 0.376E+02 -.169E+02 0.241E+03 -.685E+02 0.361E+01 -.405E+02 0.309E+02 0.298E-02 0.338E-02 -.103E-02 0.605E+02 0.994E+02 0.477E+03 -.655E+02 -.113E+03 -.448E+03 0.497E+01 0.135E+02 -.295E+02 -.283E-02 -.329E-02 -.320E-03 0.174E+03 0.146E+03 -.248E+03 -.209E+03 -.172E+03 0.241E+03 0.343E+02 0.269E+02 0.683E+01 0.272E-03 -.218E-02 -.418E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.199E+02 0.755E+01 0.148E-02 -.274E-02 0.789E-02 0.174E+03 0.146E+03 -.248E+03 -.209E+03 -.172E+03 0.241E+03 0.343E+02 0.269E+02 0.683E+01 0.271E-03 -.218E-02 -.418E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.199E+02 0.755E+01 0.148E-02 -.274E-02 0.789E-02 -.739E+01 -.139E+02 0.198E+03 -.712E+01 0.861E+01 -.234E+03 0.145E+02 0.536E+01 0.356E+02 -.232E-02 -.372E-02 0.426E-02 0.149E+02 0.287E+02 0.590E+03 -.582E+01 -.403E+02 -.563E+03 -.904E+01 0.116E+02 -.265E+02 -.192E-02 -.614E-02 0.406E-02 -.739E+01 -.139E+02 0.198E+03 -.712E+01 0.861E+01 -.234E+03 0.145E+02 0.536E+01 0.356E+02 -.232E-02 -.372E-02 0.426E-02 0.149E+02 0.287E+02 0.590E+03 -.582E+01 -.403E+02 -.563E+03 -.904E+01 0.116E+02 -.265E+02 -.192E-02 -.614E-02 0.406E-02 -.401E+02 0.415E+02 0.933E+02 0.773E+02 -.483E+02 -.763E+02 -.372E+02 0.683E+01 -.169E+02 -.279E-02 0.894E-02 -.188E-02 0.463E+02 -.544E+02 0.736E+03 -.695E+02 0.615E+02 -.725E+03 0.232E+02 -.720E+01 -.111E+02 0.163E-02 -.738E-03 0.125E-01 -.401E+02 0.415E+02 0.933E+02 0.773E+02 -.483E+02 -.763E+02 -.372E+02 0.683E+01 -.169E+02 -.279E-02 0.894E-02 -.188E-02 0.463E+02 -.544E+02 0.736E+03 -.695E+02 0.615E+02 -.725E+03 0.232E+02 -.720E+01 -.111E+02 0.163E-02 -.738E-03 0.125E-01 0.568E+02 -.343E+02 0.168E+03 -.774E+02 0.432E+02 -.137E+03 0.205E+02 -.884E+01 -.312E+02 -.245E-02 -.270E-02 0.273E-03 -.568E+02 -.929E+01 0.522E+03 0.431E+02 -.351E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.593E-02 -.591E-03 0.316E-02 0.568E+02 -.343E+02 0.168E+03 -.774E+02 0.432E+02 -.137E+03 0.205E+02 -.884E+01 -.312E+02 -.245E-02 -.270E-02 0.273E-03 -.568E+02 -.929E+01 0.522E+03 0.431E+02 -.351E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.593E-02 -.591E-03 0.316E-02 0.279E+01 -.826E+01 -.751E+03 -.202E+02 0.103E+02 0.779E+03 0.174E+02 -.211E+01 -.286E+02 0.158E-02 -.735E-03 -.264E-03 0.314E+02 0.659E+01 -.108E+04 -.514E+02 0.107E+02 0.111E+04 0.199E+02 -.173E+02 -.272E+02 -.312E-02 -.230E-02 -.150E-03 0.279E+01 -.826E+01 -.751E+03 -.202E+02 0.103E+02 0.779E+03 0.174E+02 -.211E+01 -.286E+02 0.158E-02 -.735E-03 -.265E-03 0.314E+02 0.659E+01 -.108E+04 -.514E+02 0.107E+02 0.111E+04 0.199E+02 -.173E+02 -.272E+02 -.312E-02 -.230E-02 -.150E-03 0.229E+01 -.425E+00 -.788E+03 0.134E+02 0.254E+01 0.816E+03 -.157E+02 -.211E+01 -.271E+02 0.570E-02 0.832E-02 -.571E-02 -.327E+02 0.155E+02 -.108E+04 0.571E+02 -.120E+00 0.111E+04 -.244E+02 -.154E+02 -.271E+02 -.106E-01 0.486E-02 -.152E-01 0.229E+01 -.425E+00 -.788E+03 0.134E+02 0.254E+01 0.816E+03 -.157E+02 -.211E+01 -.271E+02 0.570E-02 0.832E-02 -.571E-02 -.327E+02 0.155E+02 -.108E+04 0.571E+02 -.120E+00 0.111E+04 -.244E+02 -.154E+02 -.271E+02 -.106E-01 0.486E-02 -.152E-01 -.330E+02 -.399E+02 -.110E+04 0.590E+02 0.500E+02 0.107E+04 -.261E+02 -.102E+02 0.323E+02 0.527E-03 0.314E-02 0.394E-02 0.489E+01 -.110E+02 -.395E+03 -.363E+01 0.264E+02 0.419E+03 -.129E+01 -.154E+02 -.244E+02 0.554E-02 0.366E-02 -.631E-02 -.330E+02 -.399E+02 -.110E+04 0.590E+02 0.500E+02 0.107E+04 -.261E+02 -.102E+02 0.323E+02 0.527E-03 0.314E-02 0.394E-02 0.489E+01 -.110E+02 -.395E+03 -.363E+01 0.264E+02 0.419E+03 -.129E+01 -.154E+02 -.244E+02 0.554E-02 0.366E-02 -.631E-02 0.111E+02 -.522E+02 -.247E+02 -.129E+02 0.585E+02 0.299E+02 0.188E+01 -.629E+01 -.514E+01 0.662E-04 -.307E-03 -.544E-03 0.108E+01 0.120E+02 0.174E+03 0.684E+00 -.149E+02 -.179E+03 -.176E+01 0.291E+01 0.462E+01 -.276E-03 0.606E-04 0.189E-02 0.111E+02 -.522E+02 -.247E+02 -.129E+02 0.585E+02 0.299E+02 0.188E+01 -.629E+01 -.514E+01 0.662E-04 -.307E-03 -.544E-03 0.108E+01 0.120E+02 0.174E+03 0.684E+00 -.149E+02 -.179E+03 -.176E+01 0.291E+01 0.462E+01 -.276E-03 0.606E-04 0.189E-02 -.506E+02 0.321E+02 -.456E+01 0.568E+02 -.366E+02 0.791E+01 -.621E+01 0.448E+01 -.329E+01 -.334E-03 0.130E-03 -.501E-03 0.413E+02 -.238E+02 0.133E+03 -.468E+02 0.290E+02 -.135E+03 0.545E+01 -.510E+01 0.211E+01 -.280E-03 0.923E-04 0.123E-02 -.506E+02 0.321E+02 -.456E+01 0.568E+02 -.366E+02 0.791E+01 -.621E+01 0.448E+01 -.329E+01 -.334E-03 0.130E-03 -.501E-03 0.413E+02 -.238E+02 0.133E+03 -.468E+02 0.290E+02 -.135E+03 0.545E+01 -.510E+01 0.211E+01 -.280E-03 0.923E-04 0.123E-02 0.558E+02 0.535E+02 0.461E+02 -.621E+02 -.589E+02 -.479E+02 0.621E+01 0.535E+01 0.183E+01 0.138E-04 0.373E-03 -.923E-04 -.353E+02 -.241E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.368E+00 0.261E-03 0.332E-03 0.145E-02 0.558E+02 0.535E+02 0.461E+02 -.621E+02 -.589E+02 -.479E+02 0.621E+01 0.535E+01 0.183E+01 0.139E-04 0.373E-03 -.923E-04 -.353E+02 -.241E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.368E+00 0.261E-03 0.332E-03 0.145E-02 0.261E+02 -.552E+02 0.259E+02 -.291E+02 0.623E+02 -.269E+02 0.304E+01 -.710E+01 0.997E+00 0.262E-04 -.264E-03 -.133E-03 -.901E+01 0.221E+02 0.190E+03 0.965E+01 -.275E+02 -.195E+03 -.625E+00 0.545E+01 0.469E+01 -.723E-04 0.123E-05 0.149E-02 0.261E+02 -.552E+02 0.259E+02 -.291E+02 0.623E+02 -.269E+02 0.304E+01 -.710E+01 0.997E+00 0.262E-04 -.264E-03 -.133E-03 -.901E+01 0.221E+02 0.190E+03 0.965E+01 -.275E+02 -.195E+03 -.625E+00 0.545E+01 0.469E+01 -.723E-04 0.122E-05 0.149E-02 -.674E+02 -.215E+02 0.748E+02 0.746E+02 0.231E+02 -.780E+02 -.719E+01 -.160E+01 0.317E+01 -.123E-03 -.120E-03 0.601E-03 0.595E+00 -.260E+01 0.162E+03 -.387E+01 0.313E+01 -.167E+03 0.332E+01 -.531E+00 0.463E+01 0.352E-03 -.103E-03 0.141E-02 -.674E+02 -.215E+02 0.748E+02 0.746E+02 0.231E+02 -.780E+02 -.719E+01 -.160E+01 0.317E+01 -.123E-03 -.120E-03 0.601E-03 0.595E+00 -.260E+01 0.162E+03 -.387E+01 0.313E+01 -.167E+03 0.332E+01 -.531E+00 0.463E+01 0.352E-03 -.103E-03 0.141E-02 0.299E+02 0.253E+02 0.822E+02 -.321E+02 -.291E+02 -.860E+02 0.218E+01 0.378E+01 0.384E+01 -.673E-04 0.944E-05 0.905E-03 -.596E+02 -.332E+02 0.114E+03 0.665E+02 0.371E+02 -.116E+03 -.685E+01 -.391E+01 0.160E+01 -.181E-03 -.335E-03 0.110E-02 0.299E+02 0.253E+02 0.822E+02 -.321E+02 -.291E+02 -.860E+02 0.218E+01 0.378E+01 0.384E+01 -.673E-04 0.946E-05 0.905E-03 -.596E+02 -.332E+02 0.114E+03 0.665E+02 0.371E+02 -.116E+03 -.685E+01 -.391E+01 0.160E+01 -.181E-03 -.335E-03 0.110E-02 0.407E+01 -.199E+02 -.382E+02 -.534E+01 0.242E+02 0.323E+02 0.129E+01 -.418E+01 0.581E+01 -.227E-03 0.528E-03 -.130E-02 0.161E+02 0.636E+02 -.151E+03 -.165E+02 -.710E+02 0.149E+03 0.376E+00 0.731E+01 0.227E+01 0.640E-04 -.164E-03 -.328E-03 0.407E+01 -.199E+02 -.382E+02 -.534E+01 0.242E+02 0.323E+02 0.129E+01 -.418E+01 0.581E+01 -.227E-03 0.528E-03 -.130E-02 0.161E+02 0.636E+02 -.151E+03 -.165E+02 -.710E+02 0.149E+03 0.376E+00 0.731E+01 0.227E+01 0.640E-04 -.164E-03 -.328E-03 -.495E+02 0.133E+02 -.103E+03 0.558E+02 -.172E+02 0.102E+03 -.624E+01 0.394E+01 0.139E+01 0.803E-04 -.313E-04 -.663E-03 -.500E+02 -.186E+02 -.147E+03 0.562E+02 0.209E+02 0.144E+03 -.623E+01 -.234E+01 0.322E+01 0.334E-03 -.781E-04 -.580E-03 -.495E+02 0.133E+02 -.103E+03 0.558E+02 -.172E+02 0.102E+03 -.624E+01 0.394E+01 0.139E+01 0.803E-04 -.313E-04 -.663E-03 -.500E+02 -.186E+02 -.147E+03 0.562E+02 0.209E+02 0.144E+03 -.623E+01 -.234E+01 0.322E+01 0.334E-03 -.781E-04 -.580E-03 0.455E+02 0.146E+02 -.103E+03 -.513E+02 -.184E+02 0.102E+03 0.583E+01 0.389E+01 0.168E+01 -.170E-03 -.145E-03 -.951E-03 0.551E+02 -.216E+02 -.150E+03 -.619E+02 0.244E+02 0.147E+03 0.668E+01 -.278E+01 0.298E+01 0.968E-03 -.688E-03 -.224E-03 0.455E+02 0.146E+02 -.103E+03 -.513E+02 -.184E+02 0.102E+03 0.583E+01 0.389E+01 0.168E+01 -.170E-03 -.145E-03 -.951E-03 0.551E+02 -.216E+02 -.150E+03 -.619E+02 0.244E+02 0.147E+03 0.668E+01 -.278E+01 0.298E+01 0.968E-03 -.688E-03 -.224E-03 -.419E+01 -.140E+02 -.498E+02 0.532E+01 0.179E+02 0.446E+02 -.116E+01 -.386E+01 0.515E+01 0.260E-03 0.244E-03 -.714E-03 -.916E+01 0.651E+02 -.150E+03 0.891E+01 -.725E+02 0.148E+03 0.278E+00 0.736E+01 0.236E+01 -.518E-03 0.833E-03 -.528E-03 -.419E+01 -.140E+02 -.498E+02 0.532E+01 0.179E+02 0.446E+02 -.116E+01 -.386E+01 0.515E+01 0.260E-03 0.244E-03 -.714E-03 -.916E+01 0.651E+02 -.150E+03 0.891E+01 -.725E+02 0.148E+03 0.278E+00 0.736E+01 0.236E+01 -.518E-03 0.833E-03 -.527E-03 0.672E+02 -.456E+02 -.211E+03 -.740E+02 0.501E+02 0.213E+03 0.679E+01 -.447E+01 -.224E+01 0.119E-03 0.135E-03 0.296E-03 0.376E+02 0.114E+02 -.654E+01 -.443E+02 -.131E+02 0.264E+01 0.665E+01 0.168E+01 0.385E+01 -.422E-03 -.735E-04 -.135E-02 0.672E+02 -.456E+02 -.211E+03 -.740E+02 0.501E+02 0.213E+03 0.679E+01 -.447E+01 -.224E+01 0.119E-03 0.135E-03 0.296E-03 0.376E+02 0.114E+02 -.654E+01 -.443E+02 -.131E+02 0.264E+01 0.665E+01 0.168E+01 0.385E+01 -.422E-03 -.735E-04 -.135E-02 -.171E+02 0.540E+02 -.244E+03 0.188E+02 -.599E+02 0.250E+03 -.169E+01 0.587E+01 -.584E+01 0.226E-03 0.425E-04 0.357E-03 -.333E+02 0.220E+02 -.499E+01 0.397E+02 -.247E+02 0.987E+00 -.636E+01 0.269E+01 0.395E+01 0.188E-03 0.836E-04 -.117E-02 -.171E+02 0.540E+02 -.244E+03 0.188E+02 -.599E+02 0.250E+03 -.169E+01 0.587E+01 -.584E+01 0.226E-03 0.425E-04 0.357E-03 -.333E+02 0.220E+02 -.499E+01 0.397E+02 -.247E+02 0.987E+00 -.636E+01 0.269E+01 0.395E+01 0.188E-03 0.836E-04 -.117E-02 ----------------------------------------------------------------------------------------------- 0.179E+01 0.478E+02 0.147E+03 0.348E-12 0.504E-12 0.211E-11 -.179E+01 -.478E+02 -.147E+03 -.276E-03 -.986E-02 0.544E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26019 -0.10587 15.11949 0.047050 0.014069 -0.012472 3.34504 4.84442 15.11949 0.047050 0.014069 -0.012472 6.98838 9.12772 21.22388 -0.022071 -0.016366 -0.016901 3.38314 4.17743 21.22388 -0.022071 -0.016366 -0.016901 3.25620 8.18913 19.01362 -0.018085 0.032337 -0.005895 3.79740 1.51292 12.63005 0.067078 -0.011319 -0.120941 6.86144 3.23883 19.01362 -0.018085 0.032337 -0.005895 0.19216 6.46322 12.63005 0.067078 -0.011319 -0.120941 0.89308 2.45371 18.76881 0.018566 -0.006855 -0.007804 6.29746 7.38847 12.30588 -0.006839 0.020855 0.008009 4.49832 7.40401 18.76881 0.018566 -0.006855 -0.007804 2.69222 2.43818 12.30588 -0.006839 0.020855 0.008009 3.36646 8.75300 20.47635 -0.021194 -0.002011 -0.013665 3.89357 0.35177 11.78098 -0.017898 -0.019348 -0.020287 6.97170 3.80271 20.47635 -0.021194 -0.002011 -0.013665 0.28833 5.30207 11.78098 -0.017898 -0.019348 -0.020287 3.09591 9.32585 18.13468 0.002312 -0.013663 -0.018562 3.55859 0.99794 14.09927 -0.015807 -0.016108 0.077925 6.70115 4.37556 18.13468 0.002312 -0.013663 -0.018562 -0.04665 5.94824 14.09927 -0.015807 -0.016108 0.077925 2.09922 7.26470 18.99753 -0.005362 0.024245 -0.039302 5.09464 2.29021 12.69629 0.001052 0.015274 0.029664 5.70445 2.31441 18.99753 -0.005362 0.024245 -0.039302 1.48940 7.24050 12.69629 0.001052 0.015274 0.029664 1.10884 0.62583 16.53211 -0.006810 0.027116 0.027967 5.40479 8.79026 14.20912 0.042847 -0.010644 0.087455 4.71407 5.57612 16.53211 -0.006810 0.027116 0.027967 1.79955 3.83996 14.20912 0.042847 -0.010644 0.087455 1.83821 5.23240 16.63596 0.040064 -0.003565 0.011068 4.86363 4.61087 13.86681 -0.015853 -0.014544 0.019096 5.44344 0.28211 16.63596 0.040064 -0.003565 0.011068 1.25839 9.56117 13.86681 -0.015853 -0.014544 0.019096 0.52328 7.70921 15.87481 -0.015273 0.049376 0.072747 6.69762 1.90967 14.62660 -0.054878 -0.000924 -0.066855 4.12851 2.75891 15.87481 -0.015273 0.049376 0.072747 3.09239 6.85997 14.62660 -0.054878 -0.000924 -0.066855 1.28983 0.59557 20.64518 0.002440 -0.074610 0.013883 1.30718 7.89299 21.97887 -0.040987 -0.002210 0.053440 4.89507 5.54587 20.64518 0.002440 -0.074610 0.013883 4.91242 2.94270 21.97887 -0.040987 -0.002210 0.053440 1.79433 5.47655 20.79134 0.007527 0.011781 -0.017843 1.88337 2.91841 22.02707 0.015862 -0.061901 -0.022116 5.39956 0.52626 20.79134 0.007527 0.011781 -0.017843 5.48860 7.86871 22.02707 0.015862 -0.061901 -0.022116 3.48320 5.11263 23.14466 -0.022006 0.006966 0.001365 3.31022 3.33176 19.41544 -0.025427 0.034595 0.047712 7.08843 0.16233 23.14466 -0.022006 0.006966 0.001365 6.91546 8.28205 19.41544 -0.025427 0.034595 0.047712 0.90232 1.35015 17.14941 0.020537 -0.019659 -0.001073 5.73025 8.26347 13.37116 0.005602 -0.018120 -0.041216 4.50755 6.30044 17.14941 0.020537 -0.019659 -0.001073 2.12502 3.31318 13.37116 0.005602 -0.018120 -0.041216 1.83197 0.11317 16.93792 0.026198 -0.028860 0.026530 4.71436 9.44415 13.92918 -0.058490 0.038216 -0.044033 5.43721 5.06347 16.93792 0.026198 -0.028860 0.026530 1.10913 4.49386 13.92918 -0.058490 0.038216 -0.044033 1.10759 4.62615 16.42029 -0.013227 -0.041310 -0.033602 5.71613 5.13429 13.91028 -0.020009 -0.021940 -0.010206 4.71282 9.57645 16.42029 -0.013227 -0.041310 -0.033602 2.11089 0.18400 13.91028 -0.020009 -0.021940 -0.010206 1.43384 6.12775 16.49950 0.026032 -0.012032 0.022014 4.96504 3.84586 13.22479 0.002272 0.028973 0.026149 5.03907 1.17746 16.49950 0.026032 -0.012032 0.022014 1.35981 8.79615 13.22479 0.002272 0.028973 0.026149 1.40609 7.90049 15.48124 0.031336 0.020173 -0.034448 6.09242 2.01764 13.78345 0.030736 -0.007656 0.052674 5.01133 2.95020 15.48124 0.031336 0.020173 -0.034448 2.48719 6.96794 13.78345 0.030736 -0.007656 0.052674 0.16345 7.03191 15.16783 -0.026380 -0.023671 -0.050267 0.32160 2.38734 14.41911 -0.003700 -0.003609 0.009222 3.76869 2.08161 15.16783 -0.026380 -0.023671 -0.050267 3.92684 7.33763 14.41911 -0.003700 -0.003609 0.009222 1.12064 1.16930 19.83849 0.016946 0.070331 -0.016578 1.26649 6.94909 21.67278 -0.019642 -0.020100 -0.014200 4.72587 6.11959 19.83849 0.016946 0.070331 -0.016578 4.87172 1.99880 21.67278 -0.019642 -0.020100 -0.014200 2.11484 0.07275 20.44763 0.004957 0.026559 0.010748 2.14672 8.19913 21.53053 0.007191 0.014049 0.010370 5.72007 5.02305 20.44763 0.004957 0.026559 0.010748 5.75196 3.24883 21.53053 0.007191 0.014049 0.010370 0.98677 4.93249 20.54844 0.032846 0.041828 0.039063 1.04093 3.26211 21.64000 -0.090418 -0.036487 -0.033614 4.59201 -0.01780 20.54844 0.032846 0.041828 0.039063 4.64616 8.21241 21.64000 -0.090418 -0.036487 -0.033614 1.96819 6.08367 19.98879 -0.010601 0.014554 -0.005816 1.84257 1.97881 21.71034 0.043947 -0.011553 0.000416 5.57343 1.13338 19.98879 -0.010601 0.014554 -0.005816 5.44781 6.92911 21.71034 0.043947 -0.011553 0.000416 2.69420 5.60860 23.42360 0.022674 0.008475 0.015308 2.47962 3.11185 18.92922 -0.011282 0.019756 -0.025052 6.29944 0.65830 23.42360 0.022674 0.008475 0.015308 6.08486 8.06215 18.92922 -0.011282 0.019756 -0.025052 0.04662 -0.50638 23.83070 -0.009388 -0.000879 0.032700 0.48770 7.94350 18.92101 0.035560 -0.019585 -0.022778 3.65186 4.44392 23.83070 -0.009388 -0.000879 0.032700 4.09293 2.99320 18.92101 0.035560 -0.019585 -0.022778 ----------------------------------------------------------------------------------- total drift: -0.003628 -0.000838 0.001170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7322364627 eV energy without entropy= -504.7322364083 energy(sigma->0) = -504.73223644 d Force = 0.5014202E-02[ 0.241E-02, 0.762E-02] d Energy = 0.5038576E-02-0.244E-04 d Force =-0.1124953E+01[-0.106E+01,-0.119E+01] d Ewald =-0.1124982E+01 0.293E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1165711E-02 (-0.9165640E-01) number of electron 319.9999989 magnetization augmentation part 24.2998514 magnetization free energy = -0.499415842473E+03 energy without entropy= -0.499415842415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1616383E-02 (-0.1775672E-02) number of electron 319.9999989 magnetization augmentation part 24.2996857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 1.0119 free energy = -0.499417458857E+03 energy without entropy= -0.499417458803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9122554E-04 (-0.2989159E-04) number of electron 319.9999989 magnetization augmentation part 24.3000270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 1.0386 1.9313 free energy = -0.499417367631E+03 energy without entropy= -0.499417367575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1579328E-04 (-0.2215367E-04) number of electron 319.9999989 magnetization augmentation part 24.3002924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 2.2179 0.9784 0.9784 free energy = -0.499417351838E+03 energy without entropy= -0.499417351778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2957855E-05 (-0.3725546E-05) number of electron 319.9999989 magnetization augmentation part 24.3002924 magnetization free energy = -0.499417354796E+03 energy without entropy= -0.499417354737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6641 2 -41.6641 3 -44.6213 4 -44.6213 5-100.1215 6 -96.0044 7-100.1215 8 -96.0044 9 -79.9027 10 -75.6711 11 -79.9027 12 -75.6711 13 -80.2139 14 -75.2447 15 -80.2139 16 -75.2447 17 -79.4512 18 -76.1782 19 -79.4512 20 -76.1782 21 -79.7909 22 -75.9172 23 -79.7909 24 -75.9172 25 -78.5928 26 -77.0986 27 -78.5928 28 -77.0986 29 -78.3881 30 -76.6376 31 -78.3881 32 -76.6376 33 -77.5671 34 -77.2481 35 -77.5671 36 -77.2481 37 -80.8158 38 -80.7500 39 -80.8158 40 -80.7500 41 -80.6792 42 -80.6388 43 -80.6792 44 -80.6388 45 -81.6743 46 -79.9377 47 -81.6743 48 -79.9377 49 -42.5137 50 -39.4139 51 -42.5137 52 -39.4139 53 -42.4047 54 -40.5323 55 -42.4047 56 -40.5323 57 -42.3250 58 -39.8513 59 -42.3250 60 -39.8513 61 -41.7618 62 -39.7187 63 -41.7618 64 -39.7187 65 -41.3949 66 -39.6529 67 -41.3949 68 -39.6529 69 -40.0351 70 -40.9624 71 -40.0351 72 -40.9624 73 -43.8414 74 -44.2257 75 -43.8414 76 -44.2257 77 -44.1660 78 -44.1113 79 -44.1660 80 -44.1113 81 -43.9664 82 -44.2552 83 -43.9664 84 -44.2552 85 -43.4591 86 -44.0862 87 -43.4591 88 -44.0862 89 -45.5403 90 -43.3015 91 -45.5403 92 -43.3015 93 -45.4862 94 -43.3127 95 -45.4862 96 -43.3127 E-fermi : -1.7119 XC(G=0): -4.2533 alpha+bet : -3.1374 Fermi energy: -1.7119380560 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5729 2.00000 2 -28.5548 2.00000 3 -26.3894 2.00000 4 -26.3797 2.00000 5 -25.7493 2.00000 6 -25.6518 2.00000 7 -25.5546 2.00000 8 -25.4762 2.00000 9 -25.4690 2.00000 10 -25.2439 2.00000 11 -25.0978 2.00000 12 -25.0667 2.00000 13 -24.6694 2.00000 14 -24.6580 2.00000 15 -24.4302 2.00000 16 -24.4293 2.00000 17 -24.4076 2.00000 18 -24.4061 2.00000 19 -24.3613 2.00000 20 -24.3519 2.00000 21 -24.1838 2.00000 22 -24.0761 2.00000 23 -23.3538 2.00000 24 -23.3329 2.00000 25 -23.1227 2.00000 26 -23.1225 2.00000 27 -22.1850 2.00000 28 -22.1826 2.00000 29 -21.7948 2.00000 30 -21.7861 2.00000 31 -21.6349 2.00000 32 -21.5558 2.00000 33 -21.2891 2.00000 34 -21.1742 2.00000 35 -20.3544 2.00000 36 -20.2808 2.00000 37 -20.2634 2.00000 38 -20.2308 2.00000 39 -20.1086 2.00000 40 -20.0461 2.00000 41 -14.8897 2.00000 42 -14.4889 2.00000 43 -14.2370 2.00000 44 -14.2139 2.00000 45 -13.8986 2.00000 46 -13.7806 2.00000 47 -13.5058 2.00000 48 -13.1725 2.00000 49 -12.9980 2.00000 50 -12.9146 2.00000 51 -12.9073 2.00000 52 -12.8533 2.00000 53 -12.6446 2.00000 54 -12.5822 2.00000 55 -12.1216 2.00000 56 -11.9117 2.00000 57 -11.7836 2.00000 58 -11.6554 2.00000 59 -11.5951 2.00000 60 -11.3535 2.00000 61 -11.2970 2.00000 62 -11.2481 2.00000 63 -11.0150 2.00000 64 -10.8310 2.00000 65 -10.8220 2.00000 66 -10.7907 2.00000 67 -10.6996 2.00000 68 -10.6892 2.00000 69 -10.6348 2.00000 70 -10.5081 2.00000 71 -10.4505 2.00000 72 -10.2336 2.00000 73 -10.1639 2.00000 74 -10.0629 2.00000 75 -10.0534 2.00000 76 -10.0467 2.00000 77 -9.9889 2.00000 78 -9.8087 2.00000 79 -9.7857 2.00000 80 -9.7767 2.00000 81 -9.7485 2.00000 82 -9.6299 2.00000 83 -9.6195 2.00000 84 -9.4850 2.00000 85 -9.1650 2.00000 86 -8.9146 2.00000 87 -8.7329 2.00000 88 -8.7199 2.00000 89 -8.5370 2.00000 90 -8.5155 2.00000 91 -8.5105 2.00000 92 -8.4058 2.00000 93 -8.4003 2.00000 94 -8.3673 2.00000 95 -8.2279 2.00000 96 -8.1599 2.00000 97 -8.1268 2.00000 98 -8.0616 2.00000 99 -8.0069 2.00000 100 -7.9905 2.00000 101 -7.9342 2.00000 102 -7.9307 2.00000 103 -7.9110 2.00000 104 -7.8806 2.00000 105 -7.8302 2.00000 106 -7.7953 2.00000 107 -7.7951 2.00000 108 -7.7623 2.00000 109 -7.7595 2.00000 110 -7.5813 2.00000 111 -7.5331 2.00000 112 -7.4982 2.00000 113 -7.4738 2.00000 114 -7.3200 2.00000 115 -7.1221 2.00000 116 -6.9343 2.00000 117 -6.8046 2.00000 118 -6.7631 2.00000 119 -6.7509 2.00000 120 -6.7216 2.00000 121 -6.7182 2.00000 122 -6.6897 2.00000 123 -6.4763 2.00000 124 -6.4542 2.00000 125 -6.3567 2.00000 126 -6.3278 2.00000 127 -6.2594 2.00000 128 -6.2497 2.00000 129 -6.2105 2.00000 130 -6.0670 2.00000 131 -6.0348 2.00000 132 -6.0083 2.00000 133 -5.4281 2.00000 134 -5.3323 2.00000 135 -5.3150 2.00000 136 -5.2086 2.00000 137 -5.0216 2.00000 138 -4.9714 2.00000 139 -4.8290 2.00000 140 -4.7403 2.00000 141 -4.5006 2.00000 142 -4.4866 2.00000 143 -4.4162 2.00000 144 -4.2762 2.00000 145 -4.2668 2.00000 146 -4.1496 2.00000 147 -3.9049 2.00000 148 -3.8817 2.00000 149 -3.7902 2.00000 150 -3.7821 2.00000 151 -3.6821 2.00000 152 -3.6593 2.00000 153 -3.5458 2.00000 154 -3.4128 2.00000 155 -2.4452 2.00000 156 -2.3890 2.00000 157 -2.2097 2.00000 158 -2.1113 2.00000 159 -1.9158 2.00000 160 -1.8901 2.00000 161 -1.5386 0.00000 162 -0.3448 0.00000 163 -0.0197 0.00000 164 0.3502 0.00000 165 1.0358 0.00000 166 1.2088 0.00000 167 1.4623 0.00000 168 1.8368 0.00000 169 1.9392 0.00000 170 1.9530 0.00000 171 1.9593 0.00000 172 2.1713 0.00000 173 2.4318 0.00000 174 2.5217 0.00000 175 2.6446 0.00000 176 2.7335 0.00000 177 2.8142 0.00000 178 2.9269 0.00000 179 2.9515 0.00000 180 2.9614 0.00000 181 2.9762 0.00000 182 3.1226 0.00000 183 3.1440 0.00000 184 3.2343 0.00000 185 3.2880 0.00000 186 3.4618 0.00000 187 3.5262 0.00000 188 3.7193 0.00000 189 3.7352 0.00000 190 3.7638 0.00000 191 3.7778 0.00000 192 3.9262 0.00000 193 4.0869 0.00000 194 4.1322 0.00000 195 4.1504 0.00000 196 4.1930 0.00000 197 4.2843 0.00000 198 4.4374 0.00000 199 4.4710 0.00000 200 4.6365 0.00000 201 4.6934 0.00000 202 4.8437 0.00000 203 4.9341 0.00000 204 5.0030 0.00000 205 5.1763 0.00000 206 5.2112 0.00000 207 5.2503 0.00000 208 5.2714 0.00000 209 5.2839 0.00000 210 5.3147 0.00000 211 5.4306 0.00000 212 5.4581 0.00000 213 5.5152 0.00000 214 5.5791 0.00000 215 5.6349 0.00000 216 5.6395 0.00000 217 5.7324 0.00000 218 5.7812 0.00000 219 5.8106 0.00000 220 5.8690 0.00000 221 5.9058 0.00000 222 5.9448 0.00000 223 5.9475 0.00000 224 6.0441 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5661 2.00000 2 -28.5571 2.00000 3 -26.3865 2.00000 4 -26.3817 2.00000 5 -25.7308 2.00000 6 -25.6845 2.00000 7 -25.5318 2.00000 8 -25.4945 2.00000 9 -25.4215 2.00000 10 -25.3088 2.00000 11 -25.0974 2.00000 12 -25.0823 2.00000 13 -24.7255 2.00000 14 -24.7104 2.00000 15 -24.4711 2.00000 16 -24.4560 2.00000 17 -24.4235 2.00000 18 -24.4123 2.00000 19 -24.2539 2.00000 20 -24.2214 2.00000 21 -24.1587 2.00000 22 -24.0794 2.00000 23 -23.3490 2.00000 24 -23.3384 2.00000 25 -23.1234 2.00000 26 -23.1233 2.00000 27 -22.1815 2.00000 28 -22.1805 2.00000 29 -21.8278 2.00000 30 -21.8272 2.00000 31 -21.5857 2.00000 32 -21.5466 2.00000 33 -21.2510 2.00000 34 -21.1968 2.00000 35 -20.3380 2.00000 36 -20.2974 2.00000 37 -20.2610 2.00000 38 -20.2489 2.00000 39 -20.0884 2.00000 40 -20.0568 2.00000 41 -14.8690 2.00000 42 -14.6926 2.00000 43 -14.2320 2.00000 44 -14.2199 2.00000 45 -13.9083 2.00000 46 -13.8312 2.00000 47 -13.3600 2.00000 48 -13.3279 2.00000 49 -13.1388 2.00000 50 -13.0583 2.00000 51 -12.8090 2.00000 52 -12.7882 2.00000 53 -12.6266 2.00000 54 -12.5375 2.00000 55 -12.0274 2.00000 56 -11.9685 2.00000 57 -11.6193 2.00000 58 -11.5325 2.00000 59 -11.5077 2.00000 60 -11.3211 2.00000 61 -11.2543 2.00000 62 -11.2310 2.00000 63 -10.9836 2.00000 64 -10.8572 2.00000 65 -10.8294 2.00000 66 -10.7704 2.00000 67 -10.7335 2.00000 68 -10.6733 2.00000 69 -10.6409 2.00000 70 -10.5429 2.00000 71 -10.3133 2.00000 72 -10.2317 2.00000 73 -10.1284 2.00000 74 -10.0807 2.00000 75 -10.0460 2.00000 76 -10.0047 2.00000 77 -9.9854 2.00000 78 -9.9798 2.00000 79 -9.8007 2.00000 80 -9.7764 2.00000 81 -9.7196 2.00000 82 -9.6151 2.00000 83 -9.5541 2.00000 84 -9.4476 2.00000 85 -9.1202 2.00000 86 -8.9059 2.00000 87 -8.8315 2.00000 88 -8.7565 2.00000 89 -8.5919 2.00000 90 -8.5751 2.00000 91 -8.4281 2.00000 92 -8.4096 2.00000 93 -8.3598 2.00000 94 -8.3249 2.00000 95 -8.2318 2.00000 96 -8.1535 2.00000 97 -8.1040 2.00000 98 -8.0952 2.00000 99 -8.0621 2.00000 100 -8.0549 2.00000 101 -8.0516 2.00000 102 -8.0012 2.00000 103 -7.9602 2.00000 104 -7.8705 2.00000 105 -7.8398 2.00000 106 -7.7971 2.00000 107 -7.7240 2.00000 108 -7.7131 2.00000 109 -7.6673 2.00000 110 -7.5558 2.00000 111 -7.5363 2.00000 112 -7.5200 2.00000 113 -7.4706 2.00000 114 -7.4639 2.00000 115 -7.0636 2.00000 116 -7.0188 2.00000 117 -6.8254 2.00000 118 -6.8086 2.00000 119 -6.7574 2.00000 120 -6.7429 2.00000 121 -6.6685 2.00000 122 -6.6120 2.00000 123 -6.4320 2.00000 124 -6.3968 2.00000 125 -6.3517 2.00000 126 -6.3415 2.00000 127 -6.2772 2.00000 128 -6.2341 2.00000 129 -6.2091 2.00000 130 -6.1659 2.00000 131 -6.1275 2.00000 132 -6.0926 2.00000 133 -5.4079 2.00000 134 -5.3666 2.00000 135 -5.3122 2.00000 136 -5.2270 2.00000 137 -5.0034 2.00000 138 -4.9715 2.00000 139 -4.8140 2.00000 140 -4.7785 2.00000 141 -4.4951 2.00000 142 -4.4843 2.00000 143 -4.3660 2.00000 144 -4.3043 2.00000 145 -4.2690 2.00000 146 -4.2255 2.00000 147 -3.9225 2.00000 148 -3.9139 2.00000 149 -3.7628 2.00000 150 -3.7491 2.00000 151 -3.6840 2.00000 152 -3.6817 2.00000 153 -3.5029 2.00000 154 -3.4368 2.00000 155 -2.4175 2.00000 156 -2.3913 2.00000 157 -2.1819 2.00000 158 -2.1333 2.00000 159 -1.9160 2.00000 160 -1.9037 2.00000 161 -1.1869 0.00000 162 -0.4659 0.00000 163 0.3232 0.00000 164 0.3678 0.00000 165 0.7647 0.00000 166 1.1029 0.00000 167 1.5401 0.00000 168 1.5754 0.00000 169 1.7337 0.00000 170 1.8504 0.00000 171 2.1667 0.00000 172 2.3087 0.00000 173 2.4281 0.00000 174 2.4444 0.00000 175 2.5660 0.00000 176 2.6886 0.00000 177 2.7399 0.00000 178 2.8834 0.00000 179 3.0072 0.00000 180 3.0546 0.00000 181 3.1028 0.00000 182 3.1119 0.00000 183 3.2705 0.00000 184 3.3164 0.00000 185 3.3470 0.00000 186 3.4359 0.00000 187 3.4821 0.00000 188 3.7098 0.00000 189 3.7220 0.00000 190 3.8006 0.00000 191 3.8725 0.00000 192 4.0279 0.00000 193 4.1354 0.00000 194 4.1752 0.00000 195 4.2261 0.00000 196 4.3507 0.00000 197 4.4758 0.00000 198 4.5051 0.00000 199 4.5779 0.00000 200 4.6257 0.00000 201 4.7729 0.00000 202 4.7863 0.00000 203 4.8886 0.00000 204 4.9506 0.00000 205 4.9812 0.00000 206 5.0866 0.00000 207 5.1199 0.00000 208 5.1735 0.00000 209 5.2939 0.00000 210 5.4050 0.00000 211 5.4090 0.00000 212 5.4945 0.00000 213 5.5022 0.00000 214 5.5286 0.00000 215 5.6205 0.00000 216 5.6387 0.00000 217 5.7256 0.00000 218 5.7803 0.00000 219 5.8035 0.00000 220 5.8210 0.00000 221 5.8975 0.00000 222 5.9163 0.00000 223 6.0244 0.00000 224 6.0269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5639 2.00000 2 -28.5639 2.00000 3 -26.3845 2.00000 4 -26.3845 2.00000 5 -25.6941 2.00000 6 -25.6941 2.00000 7 -25.5786 2.00000 8 -25.5786 2.00000 9 -25.2661 2.00000 10 -25.2661 2.00000 11 -25.1218 2.00000 12 -25.1218 2.00000 13 -24.6617 2.00000 14 -24.6617 2.00000 15 -24.4192 2.00000 16 -24.4192 2.00000 17 -24.4175 2.00000 18 -24.4175 2.00000 19 -24.3568 2.00000 20 -24.3568 2.00000 21 -24.1256 2.00000 22 -24.1256 2.00000 23 -23.3437 2.00000 24 -23.3437 2.00000 25 -23.1228 2.00000 26 -23.1228 2.00000 27 -22.1838 2.00000 28 -22.1838 2.00000 29 -21.7921 2.00000 30 -21.7921 2.00000 31 -21.5931 2.00000 32 -21.5931 2.00000 33 -21.2360 2.00000 34 -21.2360 2.00000 35 -20.3137 2.00000 36 -20.3137 2.00000 37 -20.2447 2.00000 38 -20.2447 2.00000 39 -20.0798 2.00000 40 -20.0798 2.00000 41 -14.7420 2.00000 42 -14.7420 2.00000 43 -14.2264 2.00000 44 -14.2264 2.00000 45 -13.6673 2.00000 46 -13.6673 2.00000 47 -13.4718 2.00000 48 -13.4718 2.00000 49 -12.9433 2.00000 50 -12.9433 2.00000 51 -12.8951 2.00000 52 -12.8951 2.00000 53 -12.6590 2.00000 54 -12.6590 2.00000 55 -11.9582 2.00000 56 -11.9582 2.00000 57 -11.6513 2.00000 58 -11.6513 2.00000 59 -11.5244 2.00000 60 -11.5244 2.00000 61 -11.2916 2.00000 62 -11.2916 2.00000 63 -10.9059 2.00000 64 -10.9059 2.00000 65 -10.7873 2.00000 66 -10.7873 2.00000 67 -10.7523 2.00000 68 -10.7523 2.00000 69 -10.6351 2.00000 70 -10.6351 2.00000 71 -10.2991 2.00000 72 -10.2991 2.00000 73 -10.0940 2.00000 74 -10.0940 2.00000 75 -10.0288 2.00000 76 -10.0288 2.00000 77 -9.8568 2.00000 78 -9.8568 2.00000 79 -9.7737 2.00000 80 -9.7737 2.00000 81 -9.7388 2.00000 82 -9.7388 2.00000 83 -9.5681 2.00000 84 -9.5681 2.00000 85 -8.9830 2.00000 86 -8.9830 2.00000 87 -8.7355 2.00000 88 -8.7355 2.00000 89 -8.5420 2.00000 90 -8.5420 2.00000 91 -8.4810 2.00000 92 -8.4810 2.00000 93 -8.3782 2.00000 94 -8.3782 2.00000 95 -8.1812 2.00000 96 -8.1812 2.00000 97 -8.0902 2.00000 98 -8.0902 2.00000 99 -8.0489 2.00000 100 -8.0489 2.00000 101 -7.9734 2.00000 102 -7.9734 2.00000 103 -7.8697 2.00000 104 -7.8697 2.00000 105 -7.7929 2.00000 106 -7.7929 2.00000 107 -7.7566 2.00000 108 -7.7566 2.00000 109 -7.5555 2.00000 110 -7.5555 2.00000 111 -7.5355 2.00000 112 -7.5355 2.00000 113 -7.4564 2.00000 114 -7.4564 2.00000 115 -7.0827 2.00000 116 -7.0827 2.00000 117 -6.8449 2.00000 118 -6.8449 2.00000 119 -6.7551 2.00000 120 -6.7551 2.00000 121 -6.6536 2.00000 122 -6.6536 2.00000 123 -6.4184 2.00000 124 -6.4184 2.00000 125 -6.3359 2.00000 126 -6.3359 2.00000 127 -6.2383 2.00000 128 -6.2383 2.00000 129 -6.1387 2.00000 130 -6.1387 2.00000 131 -6.0481 2.00000 132 -6.0481 2.00000 133 -5.3588 2.00000 134 -5.3588 2.00000 135 -5.2497 2.00000 136 -5.2497 2.00000 137 -5.0098 2.00000 138 -5.0098 2.00000 139 -4.7829 2.00000 140 -4.7829 2.00000 141 -4.4809 2.00000 142 -4.4809 2.00000 143 -4.3210 2.00000 144 -4.3210 2.00000 145 -4.2552 2.00000 146 -4.2552 2.00000 147 -3.9109 2.00000 148 -3.9109 2.00000 149 -3.7496 2.00000 150 -3.7496 2.00000 151 -3.7050 2.00000 152 -3.7050 2.00000 153 -3.4718 2.00000 154 -3.4718 2.00000 155 -2.4092 2.00000 156 -2.4092 2.00000 157 -2.1603 2.00000 158 -2.1603 2.00000 159 -1.9083 2.00000 160 -1.9083 2.00000 161 -1.1197 0.00000 162 -1.1197 0.00000 163 0.3976 0.00000 164 0.3976 0.00000 165 1.2042 0.00000 166 1.2042 0.00000 167 1.5661 0.00000 168 1.5661 0.00000 169 1.8385 0.00000 170 1.8385 0.00000 171 2.1070 0.00000 172 2.1070 0.00000 173 2.4338 0.00000 174 2.4338 0.00000 175 2.6231 0.00000 176 2.6231 0.00000 177 2.8706 0.00000 178 2.8706 0.00000 179 2.9984 0.00000 180 2.9984 0.00000 181 3.0724 0.00000 182 3.0724 0.00000 183 3.2007 0.00000 184 3.2007 0.00000 185 3.3745 0.00000 186 3.3745 0.00000 187 3.5548 0.00000 188 3.5548 0.00000 189 3.7540 0.00000 190 3.7540 0.00000 191 3.9262 0.00000 192 3.9262 0.00000 193 4.2482 0.00000 194 4.2482 0.00000 195 4.3890 0.00000 196 4.3890 0.00000 197 4.4830 0.00000 198 4.4830 0.00000 199 4.5779 0.00000 200 4.5779 0.00000 201 4.7528 0.00000 202 4.7528 0.00000 203 4.9411 0.00000 204 4.9411 0.00000 205 4.9772 0.00000 206 4.9772 0.00000 207 5.1287 0.00000 208 5.1287 0.00000 209 5.1692 0.00000 210 5.1692 0.00000 211 5.4097 0.00000 212 5.4097 0.00000 213 5.5359 0.00000 214 5.5359 0.00000 215 5.5771 0.00000 216 5.5771 0.00000 217 5.6500 0.00000 218 5.6500 0.00000 219 5.7804 0.00000 220 5.7804 0.00000 221 5.8884 0.00000 222 5.8884 0.00000 223 5.9244 0.00000 224 5.9244 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5617 2.00000 2 -28.5615 2.00000 3 -26.3849 2.00000 4 -26.3831 2.00000 5 -25.6903 2.00000 6 -25.6677 2.00000 7 -25.6058 2.00000 8 -25.5964 2.00000 9 -25.2628 2.00000 10 -25.2477 2.00000 11 -25.1628 2.00000 12 -25.1117 2.00000 13 -24.7283 2.00000 14 -24.7268 2.00000 15 -24.4691 2.00000 16 -24.4531 2.00000 17 -24.4184 2.00000 18 -24.4173 2.00000 19 -24.2423 2.00000 20 -24.2377 2.00000 21 -24.1247 2.00000 22 -24.1011 2.00000 23 -23.3500 2.00000 24 -23.3371 2.00000 25 -23.1247 2.00000 26 -23.1228 2.00000 27 -22.1838 2.00000 28 -22.1782 2.00000 29 -21.8385 2.00000 30 -21.8231 2.00000 31 -21.5702 2.00000 32 -21.5479 2.00000 33 -21.2542 2.00000 34 -21.2012 2.00000 35 -20.3401 2.00000 36 -20.2924 2.00000 37 -20.2663 2.00000 38 -20.2465 2.00000 39 -20.0964 2.00000 40 -20.0486 2.00000 41 -14.8316 2.00000 42 -14.7649 2.00000 43 -14.2362 2.00000 44 -14.2171 2.00000 45 -13.7788 2.00000 46 -13.7640 2.00000 47 -13.4579 2.00000 48 -13.4133 2.00000 49 -13.1325 2.00000 50 -13.0892 2.00000 51 -12.8522 2.00000 52 -12.7674 2.00000 53 -12.6024 2.00000 54 -12.5801 2.00000 55 -11.9045 2.00000 56 -11.8155 2.00000 57 -11.7090 2.00000 58 -11.6608 2.00000 59 -11.4557 2.00000 60 -11.3330 2.00000 61 -11.3319 2.00000 62 -11.1380 2.00000 63 -11.0009 2.00000 64 -10.8730 2.00000 65 -10.8098 2.00000 66 -10.7975 2.00000 67 -10.7489 2.00000 68 -10.6868 2.00000 69 -10.6739 2.00000 70 -10.5059 2.00000 71 -10.2621 2.00000 72 -10.2312 2.00000 73 -10.0956 2.00000 74 -10.0920 2.00000 75 -10.0457 2.00000 76 -10.0026 2.00000 77 -9.9882 2.00000 78 -9.9556 2.00000 79 -9.7783 2.00000 80 -9.7254 2.00000 81 -9.7012 2.00000 82 -9.7002 2.00000 83 -9.5444 2.00000 84 -9.5157 2.00000 85 -9.0625 2.00000 86 -9.0139 2.00000 87 -8.8167 2.00000 88 -8.7710 2.00000 89 -8.6389 2.00000 90 -8.5740 2.00000 91 -8.4396 2.00000 92 -8.4236 2.00000 93 -8.3260 2.00000 94 -8.3250 2.00000 95 -8.1941 2.00000 96 -8.1938 2.00000 97 -8.1357 2.00000 98 -8.1303 2.00000 99 -8.0580 2.00000 100 -8.0433 2.00000 101 -8.0011 2.00000 102 -8.0004 2.00000 103 -7.8994 2.00000 104 -7.8873 2.00000 105 -7.7980 2.00000 106 -7.7939 2.00000 107 -7.6945 2.00000 108 -7.6755 2.00000 109 -7.6094 2.00000 110 -7.5640 2.00000 111 -7.5566 2.00000 112 -7.5182 2.00000 113 -7.4574 2.00000 114 -7.4170 2.00000 115 -7.1695 2.00000 116 -7.0182 2.00000 117 -6.9692 2.00000 118 -6.7902 2.00000 119 -6.7708 2.00000 120 -6.6916 2.00000 121 -6.6511 2.00000 122 -6.6364 2.00000 123 -6.4391 2.00000 124 -6.4271 2.00000 125 -6.3827 2.00000 126 -6.2657 2.00000 127 -6.2651 2.00000 128 -6.2444 2.00000 129 -6.2090 2.00000 130 -6.1615 2.00000 131 -6.1063 2.00000 132 -6.1044 2.00000 133 -5.4212 2.00000 134 -5.3491 2.00000 135 -5.3153 2.00000 136 -5.1988 2.00000 137 -5.0138 2.00000 138 -4.9414 2.00000 139 -4.8219 2.00000 140 -4.8182 2.00000 141 -4.5290 2.00000 142 -4.4184 2.00000 143 -4.3753 2.00000 144 -4.3239 2.00000 145 -4.2503 2.00000 146 -4.2295 2.00000 147 -3.9240 2.00000 148 -3.9073 2.00000 149 -3.8036 2.00000 150 -3.7193 2.00000 151 -3.6974 2.00000 152 -3.6951 2.00000 153 -3.4849 2.00000 154 -3.4324 2.00000 155 -2.4289 2.00000 156 -2.3875 2.00000 157 -2.1905 2.00000 158 -2.1207 2.00000 159 -1.9172 2.00000 160 -1.8983 2.00000 161 -0.9217 0.00000 162 -0.7678 0.00000 163 0.1959 0.00000 164 0.2825 0.00000 165 0.8887 0.00000 166 1.0617 0.00000 167 1.5591 0.00000 168 1.6581 0.00000 169 2.0094 0.00000 170 2.0530 0.00000 171 2.0718 0.00000 172 2.2297 0.00000 173 2.4641 0.00000 174 2.5131 0.00000 175 2.5866 0.00000 176 2.6505 0.00000 177 2.8247 0.00000 178 2.8578 0.00000 179 2.9540 0.00000 180 3.0911 0.00000 181 3.1162 0.00000 182 3.1275 0.00000 183 3.1834 0.00000 184 3.2235 0.00000 185 3.3062 0.00000 186 3.3724 0.00000 187 3.6009 0.00000 188 3.6151 0.00000 189 3.6728 0.00000 190 3.7264 0.00000 191 3.8366 0.00000 192 3.8598 0.00000 193 4.1484 0.00000 194 4.1500 0.00000 195 4.3070 0.00000 196 4.3672 0.00000 197 4.4452 0.00000 198 4.4607 0.00000 199 4.6397 0.00000 200 4.6713 0.00000 201 4.7922 0.00000 202 4.8043 0.00000 203 4.8448 0.00000 204 4.9493 0.00000 205 4.9979 0.00000 206 5.0080 0.00000 207 5.0557 0.00000 208 5.1913 0.00000 209 5.2411 0.00000 210 5.3496 0.00000 211 5.3828 0.00000 212 5.4765 0.00000 213 5.5561 0.00000 214 5.5857 0.00000 215 5.6360 0.00000 216 5.6431 0.00000 217 5.6733 0.00000 218 5.7188 0.00000 219 5.7557 0.00000 220 5.8025 0.00000 221 5.8614 0.00000 222 5.8705 0.00000 223 5.9419 0.00000 224 6.0154 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.006 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.013 -0.003 0.014 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289172 Edisp (eV): -5.31545 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78692.02445 79019.03255-85581.56346 -367.49253 361.84403 302.25447 Hartree 83431.76780 83747.76521-77798.52730 -181.27863 182.44431 181.84429 E(xc) -1470.71393 -1470.35543 -1474.07147 -0.87140 0.90295 0.80019 Local ************************159010.13880 512.94070 -511.56012 -461.61743 n-local -843.14243 -835.96660 -857.05814 -3.21601 0.79761 0.93115 augment 206.50982 209.23316 220.35777 2.28646 -2.15457 -1.36493 Kinetic 6059.21667 6085.75786 6271.87830 37.90078 -32.40032 -23.90321 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71117 -6.40836 -5.80375 0.08230 -0.19047 0.00979 ------------------------------------------------------------------------------------- Total 3.53887 1.57402 -1.91062 0.35166 -0.31659 -1.04568 in kB 3.05476 1.35870 -1.64925 0.30355 -0.27328 -0.90263 external pressure = 0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.376E+01 0.319E+01 0.145E+03 -.319E+01 -.259E+01 -.146E+03 -.525E+00 -.604E+00 0.152E+01 0.146E-03 -.164E-03 0.886E-03 0.376E+01 0.319E+01 0.145E+03 -.319E+01 -.259E+01 -.146E+03 -.525E+00 -.604E+00 0.152E+01 0.146E-03 -.164E-03 0.886E-03 -.473E+00 0.744E+00 -.277E+03 0.223E+00 -.133E+01 0.276E+03 0.227E+00 0.577E+00 0.997E+00 0.388E-03 0.231E-03 -.874E-03 -.473E+00 0.744E+00 -.277E+03 0.223E+00 -.133E+01 0.276E+03 0.227E+00 0.577E+00 0.997E+00 0.388E-03 0.231E-03 -.874E-03 -.101E+02 -.796E+01 -.287E+03 0.855E+01 0.937E+01 0.281E+03 0.146E+01 -.138E+01 0.583E+01 0.111E-02 0.797E-04 -.313E-02 0.471E+01 0.139E+01 0.991E+03 -.596E+01 -.442E+01 -.997E+03 0.133E+01 0.294E+01 0.601E+01 -.218E-02 0.607E-03 0.568E-02 -.101E+02 -.796E+01 -.287E+03 0.855E+01 0.937E+01 0.281E+03 0.146E+01 -.138E+01 0.583E+01 0.111E-02 0.797E-04 -.313E-02 0.471E+01 0.139E+01 0.991E+03 -.596E+01 -.442E+01 -.997E+03 0.133E+01 0.294E+01 0.601E+01 -.218E-02 0.607E-03 0.568E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.375E-03 0.115E-02 -.112E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.183E-02 -.314E-02 0.503E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.375E-03 0.115E-02 -.112E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.183E-02 -.314E-02 0.503E-02 -.192E+02 -.904E+02 -.854E+03 0.217E+02 0.101E+03 0.885E+03 -.255E+01 -.110E+02 -.304E+02 0.186E-02 -.250E-02 -.103E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.345E+01 0.423E+02 0.327E+02 -.166E-02 0.524E-03 0.102E-01 -.192E+02 -.904E+02 -.854E+03 0.217E+02 0.101E+03 0.885E+03 -.255E+01 -.110E+02 -.304E+02 0.186E-02 -.250E-02 -.103E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.345E+01 0.423E+02 0.327E+02 -.166E-02 0.524E-03 0.102E-01 0.133E+02 -.201E+03 0.374E+02 -.169E+02 0.242E+03 -.682E+02 0.360E+01 -.406E+02 0.309E+02 0.161E-02 0.257E-02 -.206E-02 0.604E+02 0.994E+02 0.477E+03 -.654E+02 -.113E+03 -.448E+03 0.497E+01 0.135E+02 -.296E+02 -.150E-02 -.949E-03 -.848E-03 0.133E+02 -.201E+03 0.374E+02 -.169E+02 0.242E+03 -.682E+02 0.360E+01 -.406E+02 0.309E+02 0.161E-02 0.257E-02 -.206E-02 0.604E+02 0.994E+02 0.477E+03 -.654E+02 -.113E+03 -.448E+03 0.497E+01 0.135E+02 -.296E+02 -.150E-02 -.949E-03 -.848E-03 0.174E+03 0.145E+03 -.247E+03 -.208E+03 -.172E+03 0.240E+03 0.343E+02 0.269E+02 0.686E+01 -.549E-03 -.197E-02 -.324E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.198E+02 0.759E+01 0.739E-03 -.124E-02 0.574E-02 0.174E+03 0.145E+03 -.247E+03 -.208E+03 -.172E+03 0.240E+03 0.343E+02 0.269E+02 0.686E+01 -.549E-03 -.197E-02 -.324E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.198E+02 0.759E+01 0.739E-03 -.124E-02 0.574E-02 -.732E+01 -.139E+02 0.198E+03 -.723E+01 0.850E+01 -.234E+03 0.145E+02 0.541E+01 0.356E+02 -.108E-02 -.228E-02 0.227E-02 0.147E+02 0.286E+02 0.590E+03 -.566E+01 -.402E+02 -.563E+03 -.904E+01 0.116E+02 -.266E+02 -.730E-03 -.426E-02 0.292E-02 -.732E+01 -.139E+02 0.198E+03 -.723E+01 0.850E+01 -.234E+03 0.145E+02 0.541E+01 0.356E+02 -.108E-02 -.228E-02 0.227E-02 0.147E+02 0.286E+02 0.590E+03 -.566E+01 -.402E+02 -.563E+03 -.904E+01 0.116E+02 -.266E+02 -.730E-03 -.426E-02 0.292E-02 -.401E+02 0.417E+02 0.934E+02 0.772E+02 -.486E+02 -.765E+02 -.371E+02 0.688E+01 -.170E+02 -.186E-02 0.582E-02 -.168E-02 0.464E+02 -.542E+02 0.736E+03 -.695E+02 0.614E+02 -.725E+03 0.231E+02 -.719E+01 -.111E+02 0.475E-03 -.220E-03 0.795E-02 -.401E+02 0.417E+02 0.934E+02 0.772E+02 -.486E+02 -.765E+02 -.371E+02 0.688E+01 -.170E+02 -.186E-02 0.582E-02 -.168E-02 0.464E+02 -.542E+02 0.736E+03 -.695E+02 0.614E+02 -.725E+03 0.231E+02 -.719E+01 -.111E+02 0.475E-03 -.220E-03 0.795E-02 0.568E+02 -.343E+02 0.168E+03 -.774E+02 0.432E+02 -.137E+03 0.205E+02 -.882E+01 -.312E+02 -.144E-02 -.166E-02 0.148E-04 -.567E+02 -.920E+01 0.522E+03 0.429E+02 -.358E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.381E-02 -.199E-03 0.240E-02 0.568E+02 -.343E+02 0.168E+03 -.774E+02 0.432E+02 -.137E+03 0.205E+02 -.882E+01 -.312E+02 -.144E-02 -.166E-02 0.148E-04 -.567E+02 -.920E+01 0.522E+03 0.429E+02 -.358E+01 -.495E+03 0.137E+02 0.128E+02 -.264E+02 0.381E-02 -.199E-03 0.240E-02 0.266E+01 -.810E+01 -.751E+03 -.200E+02 0.101E+02 0.780E+03 0.174E+02 -.211E+01 -.287E+02 0.633E-03 -.382E-03 -.249E-03 0.317E+02 0.657E+01 -.108E+04 -.518E+02 0.107E+02 0.111E+04 0.200E+02 -.173E+02 -.271E+02 -.167E-02 -.142E-02 0.356E-03 0.266E+01 -.810E+01 -.751E+03 -.200E+02 0.101E+02 0.780E+03 0.174E+02 -.211E+01 -.287E+02 0.633E-03 -.382E-03 -.249E-03 0.317E+02 0.657E+01 -.108E+04 -.518E+02 0.107E+02 0.111E+04 0.200E+02 -.173E+02 -.271E+02 -.167E-02 -.142E-02 0.356E-03 0.232E+01 -.292E+00 -.788E+03 0.134E+02 0.243E+01 0.815E+03 -.157E+02 -.213E+01 -.270E+02 0.400E-02 0.582E-02 -.415E-02 -.329E+02 0.150E+02 -.108E+04 0.570E+02 0.751E+00 0.111E+04 -.242E+02 -.158E+02 -.271E+02 -.692E-02 0.246E-02 -.955E-02 0.232E+01 -.292E+00 -.788E+03 0.134E+02 0.243E+01 0.815E+03 -.157E+02 -.213E+01 -.270E+02 0.400E-02 0.582E-02 -.415E-02 -.329E+02 0.150E+02 -.108E+04 0.570E+02 0.751E+00 0.111E+04 -.242E+02 -.158E+02 -.271E+02 -.692E-02 0.246E-02 -.955E-02 -.330E+02 -.396E+02 -.110E+04 0.591E+02 0.497E+02 0.107E+04 -.261E+02 -.101E+02 0.323E+02 0.677E-03 0.233E-02 0.271E-02 0.493E+01 -.110E+02 -.395E+03 -.377E+01 0.265E+02 0.419E+03 -.124E+01 -.154E+02 -.244E+02 0.394E-02 0.222E-02 -.467E-02 -.330E+02 -.396E+02 -.110E+04 0.591E+02 0.497E+02 0.107E+04 -.261E+02 -.101E+02 0.323E+02 0.677E-03 0.233E-02 0.271E-02 0.493E+01 -.110E+02 -.395E+03 -.377E+01 0.265E+02 0.419E+03 -.124E+01 -.154E+02 -.244E+02 0.394E-02 0.222E-02 -.467E-02 0.110E+02 -.523E+02 -.246E+02 -.128E+02 0.586E+02 0.298E+02 0.188E+01 -.630E+01 -.513E+01 0.471E-04 -.305E-04 -.345E-03 0.977E+00 0.120E+02 0.174E+03 0.790E+00 -.149E+02 -.179E+03 -.177E+01 0.291E+01 0.462E+01 0.205E-04 -.183E-03 0.103E-02 0.110E+02 -.523E+02 -.246E+02 -.128E+02 0.586E+02 0.298E+02 0.188E+01 -.630E+01 -.513E+01 0.471E-04 -.304E-04 -.345E-03 0.977E+00 0.120E+02 0.174E+03 0.790E+00 -.149E+02 -.179E+03 -.177E+01 0.291E+01 0.462E+01 0.205E-04 -.183E-03 0.103E-02 -.506E+02 0.321E+02 -.465E+01 0.569E+02 -.366E+02 0.800E+01 -.621E+01 0.448E+01 -.330E+01 0.418E-05 -.484E-04 -.327E-03 0.414E+02 -.239E+02 0.133E+03 -.469E+02 0.291E+02 -.135E+03 0.547E+01 -.511E+01 0.212E+01 0.124E-03 -.205E-03 0.911E-03 -.506E+02 0.321E+02 -.465E+01 0.569E+02 -.366E+02 0.800E+01 -.621E+01 0.448E+01 -.330E+01 0.421E-05 -.484E-04 -.327E-03 0.414E+02 -.239E+02 0.133E+03 -.469E+02 0.291E+02 -.135E+03 0.547E+01 -.511E+01 0.212E+01 0.124E-03 -.205E-03 0.911E-03 0.558E+02 0.535E+02 0.462E+02 -.620E+02 -.588E+02 -.481E+02 0.619E+01 0.533E+01 0.184E+01 -.282E-03 -.991E-04 -.180E-03 -.353E+02 -.241E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.366E+00 -.239E-03 0.103E-03 0.916E-03 0.558E+02 0.535E+02 0.462E+02 -.620E+02 -.588E+02 -.481E+02 0.619E+01 0.533E+01 0.184E+01 -.282E-03 -.990E-04 -.180E-03 -.353E+02 -.241E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.366E+00 -.239E-03 0.103E-03 0.916E-03 0.260E+02 -.552E+02 0.259E+02 -.291E+02 0.624E+02 -.269E+02 0.304E+01 -.711E+01 0.100E+01 -.146E-03 0.209E-03 -.151E-03 -.888E+01 0.221E+02 0.190E+03 0.952E+01 -.275E+02 -.195E+03 -.615E+00 0.545E+01 0.469E+01 -.173E-03 0.106E-04 0.102E-02 0.260E+02 -.552E+02 0.259E+02 -.291E+02 0.624E+02 -.269E+02 0.304E+01 -.711E+01 0.100E+01 -.146E-03 0.209E-03 -.151E-03 -.888E+01 0.221E+02 0.190E+03 0.952E+01 -.275E+02 -.195E+03 -.615E+00 0.545E+01 0.469E+01 -.173E-03 0.106E-04 0.102E-02 -.674E+02 -.216E+02 0.748E+02 0.746E+02 0.232E+02 -.780E+02 -.719E+01 -.161E+01 0.318E+01 0.790E-04 -.219E-05 0.368E-03 0.573E+00 -.260E+01 0.162E+03 -.383E+01 0.313E+01 -.166E+03 0.331E+01 -.531E+00 0.462E+01 -.911E-04 0.131E-04 0.569E-03 -.674E+02 -.216E+02 0.748E+02 0.746E+02 0.232E+02 -.780E+02 -.719E+01 -.161E+01 0.318E+01 0.790E-04 -.217E-05 0.368E-03 0.573E+00 -.260E+01 0.162E+03 -.383E+01 0.313E+01 -.166E+03 0.331E+01 -.531E+00 0.462E+01 -.911E-04 0.131E-04 0.569E-03 0.299E+02 0.254E+02 0.822E+02 -.321E+02 -.293E+02 -.861E+02 0.219E+01 0.379E+01 0.385E+01 -.580E-04 0.229E-03 0.710E-03 -.596E+02 -.331E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.685E+01 -.391E+01 0.161E+01 0.366E-03 0.582E-04 0.659E-03 0.299E+02 0.254E+02 0.822E+02 -.321E+02 -.293E+02 -.861E+02 0.219E+01 0.379E+01 0.385E+01 -.580E-04 0.229E-03 0.710E-03 -.596E+02 -.331E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.685E+01 -.391E+01 0.161E+01 0.366E-03 0.582E-04 0.659E-03 0.404E+01 -.199E+02 -.381E+02 -.531E+01 0.242E+02 0.323E+02 0.129E+01 -.419E+01 0.582E+01 -.140E-03 0.485E-04 -.536E-03 0.160E+02 0.636E+02 -.151E+03 -.164E+02 -.710E+02 0.149E+03 0.366E+00 0.732E+01 0.227E+01 0.108E-03 0.374E-03 -.532E-04 0.404E+01 -.199E+02 -.381E+02 -.531E+01 0.242E+02 0.323E+02 0.129E+01 -.419E+01 0.582E+01 -.140E-03 0.484E-04 -.536E-03 0.160E+02 0.636E+02 -.151E+03 -.164E+02 -.710E+02 0.149E+03 0.366E+00 0.732E+01 0.227E+01 0.108E-03 0.374E-03 -.532E-04 -.495E+02 0.133E+02 -.103E+03 0.557E+02 -.172E+02 0.102E+03 -.624E+01 0.393E+01 0.139E+01 -.237E-03 0.119E-03 -.393E-03 -.501E+02 -.187E+02 -.147E+03 0.564E+02 0.210E+02 0.144E+03 -.625E+01 -.235E+01 0.321E+01 -.133E-03 -.179E-03 -.221E-03 -.495E+02 0.133E+02 -.103E+03 0.557E+02 -.172E+02 0.102E+03 -.624E+01 0.393E+01 0.139E+01 -.237E-03 0.119E-03 -.393E-03 -.501E+02 -.187E+02 -.147E+03 0.564E+02 0.210E+02 0.144E+03 -.625E+01 -.235E+01 0.321E+01 -.133E-03 -.179E-03 -.221E-03 0.456E+02 0.146E+02 -.103E+03 -.514E+02 -.184E+02 0.102E+03 0.584E+01 0.389E+01 0.168E+01 -.965E-04 -.593E-04 -.695E-03 0.547E+02 -.211E+02 -.150E+03 -.614E+02 0.238E+02 0.147E+03 0.665E+01 -.273E+01 0.302E+01 -.532E-03 -.276E-04 -.684E-03 0.456E+02 0.146E+02 -.103E+03 -.514E+02 -.184E+02 0.102E+03 0.584E+01 0.389E+01 0.168E+01 -.965E-04 -.593E-04 -.695E-03 0.547E+02 -.211E+02 -.150E+03 -.614E+02 0.238E+02 0.147E+03 0.665E+01 -.273E+01 0.302E+01 -.532E-03 -.276E-04 -.684E-03 -.417E+01 -.139E+02 -.498E+02 0.530E+01 0.178E+02 0.446E+02 -.116E+01 -.385E+01 0.515E+01 0.140E-03 0.587E-04 -.385E-03 -.944E+01 0.654E+02 -.151E+03 0.922E+01 -.729E+02 0.148E+03 0.253E+00 0.740E+01 0.232E+01 -.478E-03 -.798E-03 -.790E-03 -.417E+01 -.139E+02 -.498E+02 0.530E+01 0.178E+02 0.446E+02 -.116E+01 -.385E+01 0.515E+01 0.140E-03 0.587E-04 -.385E-03 -.944E+01 0.654E+02 -.151E+03 0.922E+01 -.729E+02 0.148E+03 0.253E+00 0.740E+01 0.232E+01 -.478E-03 -.798E-03 -.790E-03 0.672E+02 -.458E+02 -.211E+03 -.739E+02 0.503E+02 0.213E+03 0.679E+01 -.448E+01 -.223E+01 0.120E-03 0.106E-03 0.253E-03 0.375E+02 0.114E+02 -.649E+01 -.441E+02 -.131E+02 0.262E+01 0.663E+01 0.168E+01 0.383E+01 -.301E-04 0.451E-05 -.901E-03 0.672E+02 -.458E+02 -.211E+03 -.739E+02 0.503E+02 0.213E+03 0.679E+01 -.448E+01 -.223E+01 0.120E-03 0.106E-03 0.253E-03 0.375E+02 0.114E+02 -.649E+01 -.441E+02 -.131E+02 0.262E+01 0.663E+01 0.168E+01 0.383E+01 -.301E-04 0.451E-05 -.901E-03 -.169E+02 0.541E+02 -.244E+03 0.185E+02 -.599E+02 0.250E+03 -.167E+01 0.587E+01 -.584E+01 0.234E-03 0.330E-04 0.266E-03 -.334E+02 0.220E+02 -.495E+01 0.398E+02 -.247E+02 0.926E+00 -.637E+01 0.269E+01 0.396E+01 -.162E-04 0.789E-04 -.781E-03 -.169E+02 0.541E+02 -.244E+03 0.185E+02 -.599E+02 0.250E+03 -.167E+01 0.587E+01 -.584E+01 0.234E-03 0.330E-04 0.266E-03 -.334E+02 0.220E+02 -.495E+01 0.398E+02 -.247E+02 0.926E+00 -.637E+01 0.269E+01 0.396E+01 -.162E-04 0.789E-04 -.781E-03 ----------------------------------------------------------------------------------------------- 0.135E+01 0.478E+02 0.147E+03 -.924E-12 0.277E-12 0.349E-12 -.135E+01 -.478E+02 -.147E+03 -.612E-02 0.650E-02 0.275E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26070 -0.10620 15.12024 0.045977 0.017416 -0.020022 3.34454 4.84410 15.12024 0.045977 0.017416 -0.020022 6.98827 9.12845 21.22412 -0.024679 -0.019127 -0.016460 3.38303 4.17815 21.22412 -0.024679 -0.019127 -0.016460 3.25733 8.18932 19.01459 -0.059115 0.028909 -0.002277 3.79702 1.51326 12.63031 0.075847 -0.086429 -0.165993 6.86256 3.23902 19.01459 -0.059115 0.028909 -0.002277 0.19179 6.46356 12.63031 0.075847 -0.086429 -0.165993 0.89382 2.45433 18.77042 0.037228 -0.019917 -0.019770 6.29637 7.38697 12.30467 -0.004765 0.044225 0.015303 4.49905 7.40463 18.77042 0.037228 -0.019917 -0.019770 2.69114 2.43668 12.30467 -0.004765 0.044225 0.015303 3.36731 8.75230 20.47753 -0.024143 0.003252 -0.008357 3.89308 0.35078 11.78206 -0.011948 0.006392 -0.017203 6.97254 3.80201 20.47753 -0.024143 0.003252 -0.008357 0.28784 5.30107 11.78206 -0.011948 0.006392 -0.017203 3.09709 9.32675 18.13647 0.000140 -0.018032 -0.018923 3.55779 0.99679 14.09783 -0.015360 0.001254 0.117548 6.70233 4.37646 18.13647 0.000140 -0.018032 -0.018923 -0.04744 5.94708 14.09783 -0.015360 0.001254 0.117548 2.09973 7.26458 18.99783 0.019808 0.046856 -0.045533 5.09504 2.28949 12.69632 -0.015177 0.027793 0.031800 5.70497 2.31428 18.99783 0.019808 0.046856 -0.045533 1.48980 7.23978 12.69632 -0.015177 0.027793 0.031800 1.10798 0.62480 16.53364 -0.014207 0.034882 0.029664 5.40446 8.78888 14.20855 0.062529 -0.020085 0.102002 4.71321 5.57510 16.53364 -0.014207 0.034882 0.029664 1.79923 3.83858 14.20855 0.062529 -0.020085 0.102002 1.83707 5.23399 16.63569 0.030439 -0.048560 0.004215 4.86403 4.61017 13.86806 -0.030783 -0.026691 0.019952 5.44231 0.28370 16.63569 0.030439 -0.048560 0.004215 1.25880 9.56047 13.86806 -0.030783 -0.026691 0.019952 0.52297 7.70857 15.87406 -0.018575 0.055570 0.085469 6.69876 1.90934 14.62573 -0.060870 -0.000367 -0.075057 4.12820 2.75827 15.87406 -0.018575 0.055570 0.085469 3.09353 6.85964 14.62573 -0.060870 -0.000367 -0.075057 1.29046 0.59534 20.64622 0.017223 -0.091705 0.012578 1.30610 7.89281 21.97924 -0.042298 0.004838 0.064232 4.89569 5.54564 20.64622 0.017223 -0.091705 0.012578 4.91134 2.94251 21.97924 -0.042298 0.004838 0.064232 1.79542 5.47825 20.79102 0.002033 0.003054 -0.010615 1.88121 2.91991 22.02302 0.012861 -0.040479 -0.010612 5.40065 0.52796 20.79102 0.002033 0.003054 -0.010615 5.48645 7.87021 22.02302 0.012861 -0.040479 -0.010612 3.48326 5.11324 23.14552 -0.015595 -0.004307 0.005098 3.31100 3.33281 19.41530 -0.074392 0.036975 0.041072 7.08850 0.16295 23.14552 -0.015595 -0.004307 0.005098 6.91623 8.28311 19.41530 -0.074392 0.036975 0.041072 0.90196 1.35028 17.14991 0.022116 -0.024737 -0.004945 5.73060 8.26240 13.37085 0.004818 -0.020408 -0.047098 4.50720 6.30057 17.14991 0.022116 -0.024737 -0.004945 2.12536 3.31210 13.37085 0.004818 -0.020408 -0.047098 1.83104 0.11262 16.93976 0.032886 -0.032626 0.030186 4.71451 9.44198 13.92789 -0.074894 0.054862 -0.053702 5.43628 5.06291 16.93976 0.032886 -0.032626 0.030186 1.10928 4.49169 13.92789 -0.074894 0.054862 -0.053702 1.10599 4.62791 16.41841 0.007529 -0.022949 -0.026456 5.71625 5.13392 13.91123 -0.013098 -0.021906 -0.016164 4.71123 9.57820 16.41841 0.007529 -0.022949 -0.026456 2.11101 0.18363 13.91123 -0.013098 -0.021906 -0.016164 1.43363 6.12911 16.49920 0.016164 0.009952 0.019246 4.96426 3.84504 13.22563 0.009662 0.038207 0.030144 5.03886 1.17881 16.49920 0.016164 0.009952 0.019246 1.35902 8.79533 13.22563 0.009662 0.038207 0.030144 1.40519 7.90139 15.48036 0.038145 0.020577 -0.039374 6.09289 2.01770 13.78253 0.036696 -0.011495 0.062953 5.01042 2.95110 15.48036 0.038145 0.020577 -0.039374 2.48765 6.96799 13.78253 0.036696 -0.011495 0.062953 0.16361 7.03112 15.16786 -0.031747 -0.029696 -0.059523 0.32287 2.38657 14.41755 -0.005114 -0.004642 0.010862 3.76885 2.08083 15.16786 -0.031747 -0.029696 -0.059523 3.92810 7.33686 14.41755 -0.005114 -0.004642 0.010862 1.12173 1.16876 19.83960 0.015622 0.073861 -0.019275 1.26672 6.94894 21.67339 -0.020404 -0.027394 -0.020448 4.72697 6.11906 19.83960 0.015622 0.073861 -0.019275 4.87195 1.99865 21.67339 -0.020404 -0.027394 -0.020448 2.11572 0.07226 20.44863 -0.008374 0.033147 0.015297 2.14666 8.19911 21.53355 0.008344 0.015734 0.005387 5.72095 5.02256 20.44863 -0.008374 0.033147 0.015297 5.75190 3.24881 21.53355 0.008344 0.015734 0.005387 0.98734 4.93467 20.54928 0.037461 0.043625 0.038113 1.03893 3.25867 21.62989 -0.082081 -0.030522 -0.029226 4.59258 -0.01562 20.54928 0.037461 0.043625 0.038113 4.64416 8.20896 21.62989 -0.082081 -0.030522 -0.029226 1.96930 6.08495 19.98807 -0.012065 0.017664 -0.007476 1.84402 1.97893 21.71267 0.045631 -0.032888 -0.007230 5.57453 1.13465 19.98807 -0.012065 0.017664 -0.007476 5.44926 6.92922 21.71267 0.045631 -0.032888 -0.007230 2.69494 5.61063 23.42342 0.016934 0.011725 0.016761 2.47975 3.11231 18.92874 0.019613 0.027489 -0.005813 6.30018 0.66034 23.42342 0.016934 0.011725 0.016761 6.08498 8.06261 18.92874 0.019613 0.027489 -0.005813 0.04466 -0.50587 23.83223 -0.010660 0.005507 0.025365 0.48811 7.94470 18.92143 0.054642 -0.028803 -0.035697 3.64989 4.44442 23.83223 -0.010660 0.005507 0.025365 4.09334 2.99441 18.92143 0.054642 -0.028803 -0.035697 ----------------------------------------------------------------------------------- total drift: -0.003049 -0.000528 -0.000435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7328032262 eV energy without entropy= -504.7328031675 energy(sigma->0) = -504.73280320 d Force = 0.5634295E-03[ 0.826E-05, 0.112E-02] d Energy = 0.5667635E-03-0.333E-05 d Force =-0.4758673E+00[-0.461E+00,-0.490E+00] d Ewald =-0.4758679E+00 0.622E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2039292E-02 (-0.8844790E-01) number of electron 319.9999988 magnetization augmentation part 24.2965832 magnetization free energy = -0.499419391129E+03 energy without entropy= -0.499419391086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1617756E-02 (-0.1788838E-02) number of electron 319.9999988 magnetization augmentation part 24.2972439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.499421008885E+03 energy without entropy= -0.499421008857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9879034E-04 (-0.3393212E-04) number of electron 319.9999988 magnetization augmentation part 24.2972921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 1.0268 1.9508 free energy = -0.499420910095E+03 energy without entropy= -0.499420910071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9738280E-05 (-0.1936889E-04) number of electron 319.9999988 magnetization augmentation part 24.2973991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.2434 1.0002 1.0002 free energy = -0.499420900357E+03 energy without entropy= -0.499420900338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2928322E-05 (-0.3510148E-05) number of electron 319.9999988 magnetization augmentation part 24.2973991 magnetization free energy = -0.499420903285E+03 energy without entropy= -0.499420903269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6640 2 -41.6640 3 -44.6123 4 -44.6123 5-100.1209 6 -96.0114 7-100.1209 8 -96.0114 9 -79.8966 10 -75.6746 11 -79.8966 12 -75.6746 13 -80.2150 14 -75.2640 15 -80.2150 16 -75.2640 17 -79.4531 18 -76.1707 19 -79.4531 20 -76.1707 21 -79.7927 22 -75.9260 23 -79.7927 24 -75.9260 25 -78.5930 26 -77.0943 27 -78.5930 28 -77.0943 29 -78.3829 30 -76.6407 31 -78.3829 32 -76.6407 33 -77.5611 34 -77.2498 35 -77.5611 36 -77.2498 37 -80.8074 38 -80.7444 39 -80.8074 40 -80.7444 41 -80.6787 42 -80.6237 43 -80.6787 44 -80.6237 45 -81.6685 46 -79.9288 47 -81.6685 48 -79.9288 49 -42.5219 50 -39.4042 51 -42.5219 52 -39.4042 53 -42.3980 54 -40.5136 55 -42.3980 56 -40.5136 57 -42.3127 58 -39.8493 59 -42.3127 60 -39.8493 61 -41.7564 62 -39.7278 63 -41.7564 64 -39.7278 65 -41.3823 66 -39.6683 67 -41.3823 68 -39.6683 69 -40.0191 70 -40.9586 71 -40.0191 72 -40.9586 73 -43.8240 74 -44.2150 75 -43.8240 76 -44.2150 77 -44.1674 78 -44.1031 79 -44.1674 80 -44.1031 81 -43.9763 82 -44.2181 83 -43.9763 84 -44.2181 85 -43.4552 86 -44.0871 87 -43.4552 88 -44.0871 89 -45.5378 90 -43.2909 91 -45.5378 92 -43.2909 93 -45.4776 94 -43.2938 95 -45.4776 96 -43.2938 E-fermi : -1.7157 XC(G=0): -4.2440 alpha+bet : -3.1374 Fermi energy: -1.7156567744 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5729 2.00000 2 -28.5549 2.00000 3 -26.3833 2.00000 4 -26.3738 2.00000 5 -25.7417 2.00000 6 -25.6434 2.00000 7 -25.5480 2.00000 8 -25.4674 2.00000 9 -25.4604 2.00000 10 -25.2329 2.00000 11 -25.0924 2.00000 12 -25.0578 2.00000 13 -24.6620 2.00000 14 -24.6498 2.00000 15 -24.4320 2.00000 16 -24.4245 2.00000 17 -24.4098 2.00000 18 -24.3999 2.00000 19 -24.3588 2.00000 20 -24.3521 2.00000 21 -24.1848 2.00000 22 -24.0761 2.00000 23 -23.3535 2.00000 24 -23.3329 2.00000 25 -23.1151 2.00000 26 -23.1149 2.00000 27 -22.1735 2.00000 28 -22.1716 2.00000 29 -21.7968 2.00000 30 -21.7880 2.00000 31 -21.6256 2.00000 32 -21.5463 2.00000 33 -21.2927 2.00000 34 -21.1784 2.00000 35 -20.3613 2.00000 36 -20.2940 2.00000 37 -20.2704 2.00000 38 -20.2387 2.00000 39 -20.1044 2.00000 40 -20.0356 2.00000 41 -14.8891 2.00000 42 -14.4885 2.00000 43 -14.2304 2.00000 44 -14.2071 2.00000 45 -13.8958 2.00000 46 -13.7748 2.00000 47 -13.5003 2.00000 48 -13.1640 2.00000 49 -12.9884 2.00000 50 -12.9018 2.00000 51 -12.8952 2.00000 52 -12.8460 2.00000 53 -12.6317 2.00000 54 -12.5751 2.00000 55 -12.1175 2.00000 56 -11.9077 2.00000 57 -11.7830 2.00000 58 -11.6551 2.00000 59 -11.5952 2.00000 60 -11.3485 2.00000 61 -11.2922 2.00000 62 -11.2468 2.00000 63 -11.0130 2.00000 64 -10.8312 2.00000 65 -10.8156 2.00000 66 -10.7865 2.00000 67 -10.6938 2.00000 68 -10.6903 2.00000 69 -10.6333 2.00000 70 -10.5036 2.00000 71 -10.4470 2.00000 72 -10.2301 2.00000 73 -10.1605 2.00000 74 -10.0584 2.00000 75 -10.0461 2.00000 76 -10.0429 2.00000 77 -9.9845 2.00000 78 -9.7946 2.00000 79 -9.7801 2.00000 80 -9.7710 2.00000 81 -9.7401 2.00000 82 -9.6252 2.00000 83 -9.6186 2.00000 84 -9.4851 2.00000 85 -9.1658 2.00000 86 -8.9117 2.00000 87 -8.7305 2.00000 88 -8.7184 2.00000 89 -8.5325 2.00000 90 -8.5136 2.00000 91 -8.5100 2.00000 92 -8.4003 2.00000 93 -8.3952 2.00000 94 -8.3636 2.00000 95 -8.2257 2.00000 96 -8.1571 2.00000 97 -8.1231 2.00000 98 -8.0618 2.00000 99 -8.0034 2.00000 100 -7.9884 2.00000 101 -7.9286 2.00000 102 -7.9266 2.00000 103 -7.9070 2.00000 104 -7.8772 2.00000 105 -7.8262 2.00000 106 -7.7974 2.00000 107 -7.7899 2.00000 108 -7.7607 2.00000 109 -7.7575 2.00000 110 -7.5704 2.00000 111 -7.5292 2.00000 112 -7.4885 2.00000 113 -7.4714 2.00000 114 -7.3201 2.00000 115 -7.1225 2.00000 116 -6.9324 2.00000 117 -6.8002 2.00000 118 -6.7637 2.00000 119 -6.7506 2.00000 120 -6.7220 2.00000 121 -6.7135 2.00000 122 -6.6916 2.00000 123 -6.4776 2.00000 124 -6.4554 2.00000 125 -6.3567 2.00000 126 -6.3278 2.00000 127 -6.2608 2.00000 128 -6.2497 2.00000 129 -6.2113 2.00000 130 -6.0668 2.00000 131 -6.0354 2.00000 132 -6.0087 2.00000 133 -5.4271 2.00000 134 -5.3319 2.00000 135 -5.3126 2.00000 136 -5.2052 2.00000 137 -5.0190 2.00000 138 -4.9674 2.00000 139 -4.8284 2.00000 140 -4.7401 2.00000 141 -4.4991 2.00000 142 -4.4858 2.00000 143 -4.4147 2.00000 144 -4.2752 2.00000 145 -4.2669 2.00000 146 -4.1468 2.00000 147 -3.9117 2.00000 148 -3.8858 2.00000 149 -3.7979 2.00000 150 -3.7847 2.00000 151 -3.6902 2.00000 152 -3.6623 2.00000 153 -3.5511 2.00000 154 -3.4149 2.00000 155 -2.4482 2.00000 156 -2.3917 2.00000 157 -2.2201 2.00000 158 -2.1207 2.00000 159 -1.9281 2.00000 160 -1.9022 2.00000 161 -1.5333 0.00000 162 -0.3392 0.00000 163 -0.0162 0.00000 164 0.3540 0.00000 165 1.0426 0.00000 166 1.2125 0.00000 167 1.4675 0.00000 168 1.8418 0.00000 169 1.9432 0.00000 170 1.9573 0.00000 171 1.9630 0.00000 172 2.1752 0.00000 173 2.4325 0.00000 174 2.5246 0.00000 175 2.6474 0.00000 176 2.7352 0.00000 177 2.8177 0.00000 178 2.9341 0.00000 179 2.9552 0.00000 180 2.9642 0.00000 181 2.9816 0.00000 182 3.1312 0.00000 183 3.1492 0.00000 184 3.2373 0.00000 185 3.2935 0.00000 186 3.4631 0.00000 187 3.5385 0.00000 188 3.7366 0.00000 189 3.7413 0.00000 190 3.7680 0.00000 191 3.7796 0.00000 192 3.9300 0.00000 193 4.0909 0.00000 194 4.1347 0.00000 195 4.1502 0.00000 196 4.1959 0.00000 197 4.2875 0.00000 198 4.4575 0.00000 199 4.4918 0.00000 200 4.6417 0.00000 201 4.7010 0.00000 202 4.8582 0.00000 203 4.9410 0.00000 204 5.0122 0.00000 205 5.1747 0.00000 206 5.2162 0.00000 207 5.2537 0.00000 208 5.2778 0.00000 209 5.2818 0.00000 210 5.3500 0.00000 211 5.4435 0.00000 212 5.4647 0.00000 213 5.5198 0.00000 214 5.5819 0.00000 215 5.6438 0.00000 216 5.6585 0.00000 217 5.7405 0.00000 218 5.7838 0.00000 219 5.8120 0.00000 220 5.8730 0.00000 221 5.9042 0.00000 222 5.9498 0.00000 223 5.9640 0.00000 224 6.0485 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5662 2.00000 2 -28.5571 2.00000 3 -26.3805 2.00000 4 -26.3757 2.00000 5 -25.7232 2.00000 6 -25.6766 2.00000 7 -25.5241 2.00000 8 -25.4859 2.00000 9 -25.4131 2.00000 10 -25.2994 2.00000 11 -25.0903 2.00000 12 -25.0736 2.00000 13 -24.7162 2.00000 14 -24.7011 2.00000 15 -24.4715 2.00000 16 -24.4560 2.00000 17 -24.4255 2.00000 18 -24.4144 2.00000 19 -24.2498 2.00000 20 -24.2148 2.00000 21 -24.1600 2.00000 22 -24.0784 2.00000 23 -23.3488 2.00000 24 -23.3383 2.00000 25 -23.1158 2.00000 26 -23.1158 2.00000 27 -22.1699 2.00000 28 -22.1692 2.00000 29 -21.8289 2.00000 30 -21.8281 2.00000 31 -21.5776 2.00000 32 -21.5380 2.00000 33 -21.2547 2.00000 34 -21.2008 2.00000 35 -20.3430 2.00000 36 -20.3043 2.00000 37 -20.2726 2.00000 38 -20.2619 2.00000 39 -20.0818 2.00000 40 -20.0473 2.00000 41 -14.8680 2.00000 42 -14.6916 2.00000 43 -14.2253 2.00000 44 -14.2131 2.00000 45 -13.9037 2.00000 46 -13.8256 2.00000 47 -13.3545 2.00000 48 -13.3191 2.00000 49 -13.1307 2.00000 50 -13.0519 2.00000 51 -12.8005 2.00000 52 -12.7778 2.00000 53 -12.6128 2.00000 54 -12.5287 2.00000 55 -12.0240 2.00000 56 -11.9660 2.00000 57 -11.6164 2.00000 58 -11.5307 2.00000 59 -11.5069 2.00000 60 -11.3165 2.00000 61 -11.2503 2.00000 62 -11.2301 2.00000 63 -10.9815 2.00000 64 -10.8521 2.00000 65 -10.8306 2.00000 66 -10.7725 2.00000 67 -10.7274 2.00000 68 -10.6700 2.00000 69 -10.6346 2.00000 70 -10.5372 2.00000 71 -10.3093 2.00000 72 -10.2278 2.00000 73 -10.1227 2.00000 74 -10.0764 2.00000 75 -10.0412 2.00000 76 -9.9999 2.00000 77 -9.9807 2.00000 78 -9.9750 2.00000 79 -9.7876 2.00000 80 -9.7660 2.00000 81 -9.7143 2.00000 82 -9.6100 2.00000 83 -9.5552 2.00000 84 -9.4501 2.00000 85 -9.1193 2.00000 86 -8.9030 2.00000 87 -8.8292 2.00000 88 -8.7532 2.00000 89 -8.5904 2.00000 90 -8.5732 2.00000 91 -8.4228 2.00000 92 -8.4040 2.00000 93 -8.3564 2.00000 94 -8.3216 2.00000 95 -8.2301 2.00000 96 -8.1498 2.00000 97 -8.1011 2.00000 98 -8.0938 2.00000 99 -8.0603 2.00000 100 -8.0543 2.00000 101 -8.0462 2.00000 102 -7.9963 2.00000 103 -7.9572 2.00000 104 -7.8647 2.00000 105 -7.8375 2.00000 106 -7.7959 2.00000 107 -7.7258 2.00000 108 -7.7088 2.00000 109 -7.6637 2.00000 110 -7.5449 2.00000 111 -7.5260 2.00000 112 -7.5207 2.00000 113 -7.4667 2.00000 114 -7.4614 2.00000 115 -7.0641 2.00000 116 -7.0188 2.00000 117 -6.8237 2.00000 118 -6.8085 2.00000 119 -6.7536 2.00000 120 -6.7384 2.00000 121 -6.6704 2.00000 122 -6.6129 2.00000 123 -6.4306 2.00000 124 -6.3957 2.00000 125 -6.3517 2.00000 126 -6.3430 2.00000 127 -6.2786 2.00000 128 -6.2354 2.00000 129 -6.2100 2.00000 130 -6.1663 2.00000 131 -6.1278 2.00000 132 -6.0935 2.00000 133 -5.4071 2.00000 134 -5.3658 2.00000 135 -5.3099 2.00000 136 -5.2244 2.00000 137 -5.0002 2.00000 138 -4.9676 2.00000 139 -4.8131 2.00000 140 -4.7774 2.00000 141 -4.4946 2.00000 142 -4.4839 2.00000 143 -4.3640 2.00000 144 -4.3045 2.00000 145 -4.2690 2.00000 146 -4.2228 2.00000 147 -3.9278 2.00000 148 -3.9201 2.00000 149 -3.7671 2.00000 150 -3.7558 2.00000 151 -3.6906 2.00000 152 -3.6858 2.00000 153 -3.5068 2.00000 154 -3.4393 2.00000 155 -2.4202 2.00000 156 -2.3939 2.00000 157 -2.1919 2.00000 158 -2.1428 2.00000 159 -1.9284 2.00000 160 -1.9161 2.00000 161 -1.1818 0.00000 162 -0.4611 0.00000 163 0.3273 0.00000 164 0.3728 0.00000 165 0.7710 0.00000 166 1.1079 0.00000 167 1.5452 0.00000 168 1.5796 0.00000 169 1.7369 0.00000 170 1.8542 0.00000 171 2.1716 0.00000 172 2.3133 0.00000 173 2.4314 0.00000 174 2.4477 0.00000 175 2.5670 0.00000 176 2.6920 0.00000 177 2.7439 0.00000 178 2.8875 0.00000 179 3.0104 0.00000 180 3.0569 0.00000 181 3.1057 0.00000 182 3.1151 0.00000 183 3.2737 0.00000 184 3.3226 0.00000 185 3.3497 0.00000 186 3.4471 0.00000 187 3.4847 0.00000 188 3.7121 0.00000 189 3.7255 0.00000 190 3.8126 0.00000 191 3.8774 0.00000 192 4.0327 0.00000 193 4.1419 0.00000 194 4.1869 0.00000 195 4.2444 0.00000 196 4.3538 0.00000 197 4.4823 0.00000 198 4.5089 0.00000 199 4.5919 0.00000 200 4.6318 0.00000 201 4.7886 0.00000 202 4.7966 0.00000 203 4.8928 0.00000 204 4.9566 0.00000 205 4.9875 0.00000 206 5.0963 0.00000 207 5.1514 0.00000 208 5.1811 0.00000 209 5.3012 0.00000 210 5.4069 0.00000 211 5.4098 0.00000 212 5.5053 0.00000 213 5.5070 0.00000 214 5.5422 0.00000 215 5.6476 0.00000 216 5.6554 0.00000 217 5.7362 0.00000 218 5.7861 0.00000 219 5.8028 0.00000 220 5.8310 0.00000 221 5.9048 0.00000 222 5.9142 0.00000 223 6.0313 0.00000 224 6.0342 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5639 2.00000 2 -28.5639 2.00000 3 -26.3785 2.00000 4 -26.3785 2.00000 5 -25.6866 2.00000 6 -25.6866 2.00000 7 -25.5702 2.00000 8 -25.5702 2.00000 9 -25.2567 2.00000 10 -25.2567 2.00000 11 -25.1145 2.00000 12 -25.1145 2.00000 13 -24.6537 2.00000 14 -24.6537 2.00000 15 -24.4210 2.00000 16 -24.4210 2.00000 17 -24.4119 2.00000 18 -24.4119 2.00000 19 -24.3562 2.00000 20 -24.3562 2.00000 21 -24.1258 2.00000 22 -24.1258 2.00000 23 -23.3435 2.00000 24 -23.3435 2.00000 25 -23.1152 2.00000 26 -23.1152 2.00000 27 -22.1725 2.00000 28 -22.1725 2.00000 29 -21.7940 2.00000 30 -21.7940 2.00000 31 -21.5837 2.00000 32 -21.5837 2.00000 33 -21.2398 2.00000 34 -21.2398 2.00000 35 -20.3237 2.00000 36 -20.3237 2.00000 37 -20.2528 2.00000 38 -20.2528 2.00000 39 -20.0718 2.00000 40 -20.0718 2.00000 41 -14.7414 2.00000 42 -14.7414 2.00000 43 -14.2196 2.00000 44 -14.2196 2.00000 45 -13.6624 2.00000 46 -13.6624 2.00000 47 -13.4667 2.00000 48 -13.4667 2.00000 49 -12.9343 2.00000 50 -12.9343 2.00000 51 -12.8825 2.00000 52 -12.8825 2.00000 53 -12.6482 2.00000 54 -12.6482 2.00000 55 -11.9553 2.00000 56 -11.9553 2.00000 57 -11.6509 2.00000 58 -11.6509 2.00000 59 -11.5219 2.00000 60 -11.5219 2.00000 61 -11.2871 2.00000 62 -11.2871 2.00000 63 -10.9047 2.00000 64 -10.9047 2.00000 65 -10.7852 2.00000 66 -10.7852 2.00000 67 -10.7492 2.00000 68 -10.7492 2.00000 69 -10.6291 2.00000 70 -10.6291 2.00000 71 -10.2959 2.00000 72 -10.2959 2.00000 73 -10.0903 2.00000 74 -10.0903 2.00000 75 -10.0251 2.00000 76 -10.0251 2.00000 77 -9.8522 2.00000 78 -9.8522 2.00000 79 -9.7669 2.00000 80 -9.7669 2.00000 81 -9.7260 2.00000 82 -9.7260 2.00000 83 -9.5693 2.00000 84 -9.5693 2.00000 85 -8.9831 2.00000 86 -8.9831 2.00000 87 -8.7327 2.00000 88 -8.7327 2.00000 89 -8.5395 2.00000 90 -8.5395 2.00000 91 -8.4777 2.00000 92 -8.4777 2.00000 93 -8.3734 2.00000 94 -8.3734 2.00000 95 -8.1782 2.00000 96 -8.1782 2.00000 97 -8.0882 2.00000 98 -8.0882 2.00000 99 -8.0447 2.00000 100 -8.0447 2.00000 101 -7.9707 2.00000 102 -7.9707 2.00000 103 -7.8655 2.00000 104 -7.8655 2.00000 105 -7.7879 2.00000 106 -7.7879 2.00000 107 -7.7548 2.00000 108 -7.7548 2.00000 109 -7.5573 2.00000 110 -7.5573 2.00000 111 -7.5245 2.00000 112 -7.5245 2.00000 113 -7.4548 2.00000 114 -7.4548 2.00000 115 -7.0814 2.00000 116 -7.0814 2.00000 117 -6.8454 2.00000 118 -6.8454 2.00000 119 -6.7468 2.00000 120 -6.7468 2.00000 121 -6.6579 2.00000 122 -6.6579 2.00000 123 -6.4195 2.00000 124 -6.4195 2.00000 125 -6.3346 2.00000 126 -6.3346 2.00000 127 -6.2394 2.00000 128 -6.2394 2.00000 129 -6.1407 2.00000 130 -6.1407 2.00000 131 -6.0475 2.00000 132 -6.0475 2.00000 133 -5.3580 2.00000 134 -5.3580 2.00000 135 -5.2467 2.00000 136 -5.2467 2.00000 137 -5.0067 2.00000 138 -5.0067 2.00000 139 -4.7824 2.00000 140 -4.7824 2.00000 141 -4.4796 2.00000 142 -4.4796 2.00000 143 -4.3194 2.00000 144 -4.3194 2.00000 145 -4.2545 2.00000 146 -4.2545 2.00000 147 -3.9164 2.00000 148 -3.9164 2.00000 149 -3.7567 2.00000 150 -3.7567 2.00000 151 -3.7085 2.00000 152 -3.7085 2.00000 153 -3.4755 2.00000 154 -3.4755 2.00000 155 -2.4119 2.00000 156 -2.4119 2.00000 157 -2.1700 2.00000 158 -2.1700 2.00000 159 -1.9207 2.00000 160 -1.9207 2.00000 161 -1.1144 0.00000 162 -1.1144 0.00000 163 0.4014 0.00000 164 0.4014 0.00000 165 1.2082 0.00000 166 1.2082 0.00000 167 1.5716 0.00000 168 1.5716 0.00000 169 1.8425 0.00000 170 1.8425 0.00000 171 2.1121 0.00000 172 2.1121 0.00000 173 2.4374 0.00000 174 2.4374 0.00000 175 2.6272 0.00000 176 2.6272 0.00000 177 2.8719 0.00000 178 2.8719 0.00000 179 3.0021 0.00000 180 3.0021 0.00000 181 3.0752 0.00000 182 3.0752 0.00000 183 3.2053 0.00000 184 3.2053 0.00000 185 3.3809 0.00000 186 3.3809 0.00000 187 3.5647 0.00000 188 3.5647 0.00000 189 3.7687 0.00000 190 3.7687 0.00000 191 3.9297 0.00000 192 3.9297 0.00000 193 4.2523 0.00000 194 4.2523 0.00000 195 4.4069 0.00000 196 4.4069 0.00000 197 4.4888 0.00000 198 4.4888 0.00000 199 4.5787 0.00000 200 4.5787 0.00000 201 4.7576 0.00000 202 4.7576 0.00000 203 4.9426 0.00000 204 4.9426 0.00000 205 4.9899 0.00000 206 4.9899 0.00000 207 5.1372 0.00000 208 5.1372 0.00000 209 5.1740 0.00000 210 5.1740 0.00000 211 5.4111 0.00000 212 5.4111 0.00000 213 5.5381 0.00000 214 5.5381 0.00000 215 5.5843 0.00000 216 5.5843 0.00000 217 5.6513 0.00000 218 5.6513 0.00000 219 5.7880 0.00000 220 5.7880 0.00000 221 5.8948 0.00000 222 5.8948 0.00000 223 5.9342 0.00000 224 5.9342 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5617 2.00000 2 -28.5616 2.00000 3 -26.3789 2.00000 4 -26.3771 2.00000 5 -25.6820 2.00000 6 -25.6609 2.00000 7 -25.5974 2.00000 8 -25.5882 2.00000 9 -25.2510 2.00000 10 -25.2405 2.00000 11 -25.1521 2.00000 12 -25.1079 2.00000 13 -24.7194 2.00000 14 -24.7172 2.00000 15 -24.4689 2.00000 16 -24.4536 2.00000 17 -24.4204 2.00000 18 -24.4194 2.00000 19 -24.2360 2.00000 20 -24.2346 2.00000 21 -24.1220 2.00000 22 -24.1024 2.00000 23 -23.3498 2.00000 24 -23.3370 2.00000 25 -23.1170 2.00000 26 -23.1153 2.00000 27 -22.1722 2.00000 28 -22.1669 2.00000 29 -21.8386 2.00000 30 -21.8248 2.00000 31 -21.5628 2.00000 32 -21.5386 2.00000 33 -21.2578 2.00000 34 -21.2055 2.00000 35 -20.3438 2.00000 36 -20.3050 2.00000 37 -20.2715 2.00000 38 -20.2615 2.00000 39 -20.0884 2.00000 40 -20.0404 2.00000 41 -14.8316 2.00000 42 -14.7626 2.00000 43 -14.2294 2.00000 44 -14.2103 2.00000 45 -13.7784 2.00000 46 -13.7555 2.00000 47 -13.4506 2.00000 48 -13.4074 2.00000 49 -13.1244 2.00000 50 -13.0822 2.00000 51 -12.8414 2.00000 52 -12.7570 2.00000 53 -12.5890 2.00000 54 -12.5718 2.00000 55 -11.9020 2.00000 56 -11.8127 2.00000 57 -11.7072 2.00000 58 -11.6579 2.00000 59 -11.4559 2.00000 60 -11.3294 2.00000 61 -11.3275 2.00000 62 -11.1349 2.00000 63 -10.9990 2.00000 64 -10.8720 2.00000 65 -10.8087 2.00000 66 -10.7972 2.00000 67 -10.7433 2.00000 68 -10.6838 2.00000 69 -10.6664 2.00000 70 -10.5004 2.00000 71 -10.2571 2.00000 72 -10.2288 2.00000 73 -10.0911 2.00000 74 -10.0871 2.00000 75 -10.0405 2.00000 76 -9.9966 2.00000 77 -9.9835 2.00000 78 -9.9513 2.00000 79 -9.7628 2.00000 80 -9.7192 2.00000 81 -9.6961 2.00000 82 -9.6906 2.00000 83 -9.5470 2.00000 84 -9.5191 2.00000 85 -9.0609 2.00000 86 -9.0147 2.00000 87 -8.8117 2.00000 88 -8.7687 2.00000 89 -8.6369 2.00000 90 -8.5724 2.00000 91 -8.4342 2.00000 92 -8.4172 2.00000 93 -8.3227 2.00000 94 -8.3222 2.00000 95 -8.1928 2.00000 96 -8.1905 2.00000 97 -8.1306 2.00000 98 -8.1270 2.00000 99 -8.0561 2.00000 100 -8.0419 2.00000 101 -7.9998 2.00000 102 -7.9974 2.00000 103 -7.8963 2.00000 104 -7.8846 2.00000 105 -7.7955 2.00000 106 -7.7863 2.00000 107 -7.6896 2.00000 108 -7.6728 2.00000 109 -7.5992 2.00000 110 -7.5678 2.00000 111 -7.5533 2.00000 112 -7.5085 2.00000 113 -7.4568 2.00000 114 -7.4145 2.00000 115 -7.1689 2.00000 116 -7.0179 2.00000 117 -6.9696 2.00000 118 -6.7833 2.00000 119 -6.7636 2.00000 120 -6.6931 2.00000 121 -6.6542 2.00000 122 -6.6383 2.00000 123 -6.4402 2.00000 124 -6.4247 2.00000 125 -6.3811 2.00000 126 -6.2670 2.00000 127 -6.2655 2.00000 128 -6.2455 2.00000 129 -6.2102 2.00000 130 -6.1626 2.00000 131 -6.1077 2.00000 132 -6.1049 2.00000 133 -5.4201 2.00000 134 -5.3485 2.00000 135 -5.3127 2.00000 136 -5.1962 2.00000 137 -5.0108 2.00000 138 -4.9376 2.00000 139 -4.8209 2.00000 140 -4.8173 2.00000 141 -4.5286 2.00000 142 -4.4169 2.00000 143 -4.3740 2.00000 144 -4.3246 2.00000 145 -4.2504 2.00000 146 -4.2270 2.00000 147 -3.9292 2.00000 148 -3.9130 2.00000 149 -3.8093 2.00000 150 -3.7251 2.00000 151 -3.7017 2.00000 152 -3.7009 2.00000 153 -3.4881 2.00000 154 -3.4359 2.00000 155 -2.4308 2.00000 156 -2.3912 2.00000 157 -2.2009 2.00000 158 -2.1296 2.00000 159 -1.9295 2.00000 160 -1.9107 2.00000 161 -0.9168 0.00000 162 -0.7625 0.00000 163 0.1993 0.00000 164 0.2895 0.00000 165 0.8938 0.00000 166 1.0654 0.00000 167 1.5610 0.00000 168 1.6630 0.00000 169 2.0137 0.00000 170 2.0577 0.00000 171 2.0759 0.00000 172 2.2358 0.00000 173 2.4683 0.00000 174 2.5170 0.00000 175 2.5898 0.00000 176 2.6531 0.00000 177 2.8277 0.00000 178 2.8622 0.00000 179 2.9546 0.00000 180 3.0943 0.00000 181 3.1177 0.00000 182 3.1306 0.00000 183 3.1893 0.00000 184 3.2258 0.00000 185 3.3101 0.00000 186 3.3766 0.00000 187 3.6038 0.00000 188 3.6197 0.00000 189 3.6825 0.00000 190 3.7308 0.00000 191 3.8473 0.00000 192 3.8724 0.00000 193 4.1571 0.00000 194 4.1613 0.00000 195 4.3168 0.00000 196 4.3775 0.00000 197 4.4614 0.00000 198 4.4699 0.00000 199 4.6510 0.00000 200 4.6763 0.00000 201 4.7979 0.00000 202 4.8276 0.00000 203 4.8544 0.00000 204 4.9610 0.00000 205 5.0031 0.00000 206 5.0111 0.00000 207 5.0603 0.00000 208 5.2037 0.00000 209 5.2467 0.00000 210 5.3654 0.00000 211 5.3849 0.00000 212 5.4872 0.00000 213 5.5710 0.00000 214 5.5949 0.00000 215 5.6470 0.00000 216 5.6505 0.00000 217 5.6791 0.00000 218 5.7190 0.00000 219 5.7647 0.00000 220 5.8112 0.00000 221 5.8621 0.00000 222 5.8747 0.00000 223 5.9422 0.00000 224 6.0170 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.006 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.013 -0.003 0.014 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289180 Edisp (eV): -5.31569 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78690.38457 79018.91053-85582.37156 -366.89255 361.45973 304.74153 Hartree 83431.83313 83747.56102-77799.58900 -181.63204 181.99555 182.55472 E(xc) -1470.66678 -1470.30784 -1474.02719 -0.87226 0.89713 0.80976 Local ************************159011.92554 512.98631 -510.81327 -464.43056 n-local -843.00008 -835.78757 -856.97439 -3.17797 0.81867 0.95924 augment 206.49473 209.20951 220.34369 2.27248 -2.13253 -1.38831 Kinetic 6058.98650 6085.38296 6271.78459 37.64150 -32.14676 -24.31662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71311 -6.40820 -5.80433 0.08080 -0.19209 0.01190 ------------------------------------------------------------------------------------- Total 3.09446 1.55806 -1.97401 0.40627 -0.11356 -1.05833 in kB 2.67115 1.34492 -1.70397 0.35070 -0.09803 -0.91355 external pressure = 0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.382E+01 0.314E+01 0.145E+03 -.325E+01 -.255E+01 -.146E+03 -.533E+00 -.599E+00 0.152E+01 0.116E-03 -.720E-04 -.243E-02 0.382E+01 0.314E+01 0.145E+03 -.325E+01 -.255E+01 -.146E+03 -.533E+00 -.599E+00 0.152E+01 0.116E-03 -.720E-04 -.243E-02 -.495E+00 0.725E+00 -.278E+03 0.244E+00 -.132E+01 0.277E+03 0.228E+00 0.582E+00 0.101E+01 0.226E-03 0.752E-04 -.512E-03 -.495E+00 0.725E+00 -.278E+03 0.244E+00 -.132E+01 0.277E+03 0.228E+00 0.582E+00 0.101E+01 0.226E-03 0.751E-04 -.512E-03 -.101E+02 -.784E+01 -.287E+03 0.854E+01 0.926E+01 0.281E+03 0.148E+01 -.141E+01 0.583E+01 -.117E-03 0.236E-03 -.333E-02 0.453E+01 0.688E+00 0.991E+03 -.579E+01 -.375E+01 -.997E+03 0.129E+01 0.304E+01 0.607E+01 -.655E-03 -.115E-02 -.577E-02 -.101E+02 -.784E+01 -.287E+03 0.854E+01 0.926E+01 0.281E+03 0.148E+01 -.141E+01 0.583E+01 -.117E-03 0.236E-03 -.333E-02 0.453E+01 0.688E+00 0.991E+03 -.579E+01 -.375E+01 -.997E+03 0.129E+01 0.304E+01 0.607E+01 -.655E-03 -.115E-02 -.577E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.221E-02 0.302E-03 -.200E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.251E+02 0.188E+02 -.441E-02 -.708E-04 -.635E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.220E+02 0.107E+02 0.221E-02 0.302E-03 -.200E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.251E+02 0.188E+02 -.441E-02 -.708E-04 -.635E-02 -.188E+02 -.905E+02 -.855E+03 0.213E+02 0.102E+03 0.885E+03 -.252E+01 -.110E+02 -.304E+02 0.116E-02 -.944E-03 -.109E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.340E+01 0.424E+02 0.327E+02 -.145E-02 -.113E-02 -.702E-03 -.188E+02 -.905E+02 -.855E+03 0.213E+02 0.102E+03 0.885E+03 -.252E+01 -.110E+02 -.304E+02 0.116E-02 -.944E-03 -.109E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.340E+01 0.424E+02 0.327E+02 -.145E-02 -.113E-02 -.702E-03 0.132E+02 -.201E+03 0.373E+02 -.168E+02 0.242E+03 -.682E+02 0.357E+01 -.406E+02 0.309E+02 0.147E-02 0.128E-02 -.207E-02 0.603E+02 0.992E+02 0.477E+03 -.653E+02 -.113E+03 -.448E+03 0.498E+01 0.135E+02 -.294E+02 -.277E-02 -.298E-02 -.433E-02 0.132E+02 -.201E+03 0.373E+02 -.168E+02 0.242E+03 -.682E+02 0.357E+01 -.406E+02 0.309E+02 0.147E-02 0.128E-02 -.207E-02 0.603E+02 0.992E+02 0.477E+03 -.653E+02 -.113E+03 -.448E+03 0.498E+01 0.135E+02 -.294E+02 -.277E-02 -.298E-02 -.433E-02 0.174E+03 0.145E+03 -.247E+03 -.208E+03 -.172E+03 0.240E+03 0.342E+02 0.269E+02 0.690E+01 0.145E-02 -.401E-03 -.348E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.198E+02 0.747E+01 0.396E-02 0.825E-03 -.477E-02 0.174E+03 0.145E+03 -.247E+03 -.208E+03 -.172E+03 0.240E+03 0.342E+02 0.269E+02 0.690E+01 0.145E-02 -.401E-03 -.348E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.339E+02 -.198E+02 0.747E+01 0.396E-02 0.825E-03 -.477E-02 -.732E+01 -.138E+02 0.198E+03 -.721E+01 0.827E+01 -.233E+03 0.145E+02 0.548E+01 0.355E+02 -.237E-02 0.501E-03 -.188E-02 0.148E+02 0.284E+02 0.590E+03 -.575E+01 -.399E+02 -.563E+03 -.904E+01 0.116E+02 -.266E+02 0.172E-02 -.521E-02 -.546E-02 -.732E+01 -.138E+02 0.198E+03 -.721E+01 0.827E+01 -.233E+03 0.145E+02 0.548E+01 0.355E+02 -.237E-02 0.501E-03 -.188E-02 0.148E+02 0.284E+02 0.590E+03 -.575E+01 -.399E+02 -.563E+03 -.904E+01 0.116E+02 -.266E+02 0.172E-02 -.521E-02 -.546E-02 -.400E+02 0.417E+02 0.936E+02 0.771E+02 -.488E+02 -.766E+02 -.371E+02 0.693E+01 -.170E+02 -.123E-02 0.385E-02 -.589E-02 0.463E+02 -.542E+02 0.735E+03 -.694E+02 0.613E+02 -.724E+03 0.231E+02 -.720E+01 -.112E+02 0.868E-03 -.147E-02 -.379E-02 -.400E+02 0.417E+02 0.936E+02 0.771E+02 -.488E+02 -.766E+02 -.371E+02 0.693E+01 -.170E+02 -.123E-02 0.385E-02 -.589E-02 0.463E+02 -.542E+02 0.735E+03 -.694E+02 0.613E+02 -.724E+03 0.231E+02 -.720E+01 -.112E+02 0.868E-03 -.147E-02 -.379E-02 0.568E+02 -.341E+02 0.168E+03 -.773E+02 0.430E+02 -.137E+03 0.205E+02 -.877E+01 -.312E+02 -.192E-02 -.544E-03 -.520E-02 -.567E+02 -.908E+01 0.522E+03 0.430E+02 -.369E+01 -.495E+03 0.136E+02 0.128E+02 -.264E+02 0.411E-03 0.189E-04 -.109E-01 0.568E+02 -.341E+02 0.168E+03 -.773E+02 0.430E+02 -.137E+03 0.205E+02 -.877E+01 -.312E+02 -.192E-02 -.544E-03 -.520E-02 -.567E+02 -.908E+01 0.522E+03 0.430E+02 -.369E+01 -.495E+03 0.136E+02 0.128E+02 -.264E+02 0.411E-03 0.189E-04 -.109E-01 0.274E+01 -.814E+01 -.751E+03 -.202E+02 0.102E+02 0.780E+03 0.174E+02 -.211E+01 -.286E+02 0.314E-02 -.396E-02 0.142E-02 0.318E+02 0.667E+01 -.108E+04 -.520E+02 0.106E+02 0.111E+04 0.201E+02 -.173E+02 -.271E+02 -.359E-02 -.127E-02 0.253E-02 0.274E+01 -.814E+01 -.751E+03 -.202E+02 0.102E+02 0.780E+03 0.174E+02 -.211E+01 -.286E+02 0.314E-02 -.396E-02 0.142E-02 0.318E+02 0.667E+01 -.108E+04 -.520E+02 0.106E+02 0.111E+04 0.201E+02 -.173E+02 -.271E+02 -.359E-02 -.127E-02 0.253E-02 0.229E+01 -.253E+00 -.788E+03 0.135E+02 0.243E+01 0.815E+03 -.158E+02 -.216E+01 -.270E+02 0.283E-02 0.456E-02 -.372E-02 -.328E+02 0.144E+02 -.108E+04 0.567E+02 0.169E+01 0.111E+04 -.239E+02 -.161E+02 -.270E+02 -.465E-02 0.140E-02 -.841E-02 0.229E+01 -.253E+00 -.788E+03 0.135E+02 0.243E+01 0.815E+03 -.158E+02 -.216E+01 -.270E+02 0.283E-02 0.456E-02 -.372E-02 -.328E+02 0.144E+02 -.108E+04 0.567E+02 0.169E+01 0.111E+04 -.239E+02 -.161E+02 -.270E+02 -.465E-02 0.140E-02 -.841E-02 -.330E+02 -.394E+02 -.110E+04 0.592E+02 0.494E+02 0.107E+04 -.262E+02 -.999E+01 0.323E+02 -.135E-03 0.212E-02 0.386E-02 0.465E+01 -.109E+02 -.394E+03 -.346E+01 0.264E+02 0.419E+03 -.122E+01 -.155E+02 -.244E+02 -.192E-02 0.372E-02 -.123E-02 -.330E+02 -.394E+02 -.110E+04 0.592E+02 0.494E+02 0.107E+04 -.262E+02 -.999E+01 0.323E+02 -.135E-03 0.212E-02 0.386E-02 0.465E+01 -.109E+02 -.394E+03 -.346E+01 0.264E+02 0.419E+03 -.122E+01 -.155E+02 -.244E+02 -.192E-02 0.372E-02 -.123E-02 0.110E+02 -.525E+02 -.246E+02 -.128E+02 0.588E+02 0.298E+02 0.188E+01 -.632E+01 -.513E+01 -.630E-04 0.250E-04 -.908E-03 0.101E+01 0.118E+02 0.174E+03 0.743E+00 -.147E+02 -.179E+03 -.176E+01 0.289E+01 0.460E+01 -.653E-04 -.534E-04 -.942E-03 0.110E+02 -.525E+02 -.246E+02 -.128E+02 0.588E+02 0.298E+02 0.188E+01 -.632E+01 -.513E+01 -.630E-04 0.250E-04 -.908E-03 0.101E+01 0.118E+02 0.174E+03 0.743E+00 -.147E+02 -.179E+03 -.176E+01 0.289E+01 0.460E+01 -.653E-04 -.534E-04 -.942E-03 -.505E+02 0.320E+02 -.466E+01 0.568E+02 -.365E+02 0.800E+01 -.620E+01 0.447E+01 -.329E+01 0.137E-03 -.615E-04 -.824E-03 0.412E+02 -.238E+02 0.133E+03 -.467E+02 0.289E+02 -.136E+03 0.544E+01 -.507E+01 0.213E+01 -.699E-04 -.694E-04 -.117E-02 -.505E+02 0.320E+02 -.466E+01 0.568E+02 -.365E+02 0.800E+01 -.620E+01 0.447E+01 -.329E+01 0.137E-03 -.615E-04 -.824E-03 0.412E+02 -.238E+02 0.133E+03 -.467E+02 0.289E+02 -.136E+03 0.544E+01 -.507E+01 0.213E+01 -.699E-04 -.694E-04 -.117E-02 0.558E+02 0.534E+02 0.464E+02 -.620E+02 -.587E+02 -.482E+02 0.618E+01 0.531E+01 0.185E+01 -.201E-03 -.412E-04 -.105E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.361E+00 -.506E-04 -.536E-04 -.103E-02 0.558E+02 0.534E+02 0.464E+02 -.620E+02 -.587E+02 -.482E+02 0.618E+01 0.531E+01 0.185E+01 -.201E-03 -.412E-04 -.105E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.611E+01 -.386E+01 -.361E+00 -.506E-04 -.536E-04 -.103E-02 0.260E+02 -.552E+02 0.259E+02 -.290E+02 0.624E+02 -.269E+02 0.303E+01 -.711E+01 0.998E+00 -.204E-04 0.966E-04 -.997E-03 -.881E+01 0.221E+02 0.190E+03 0.944E+01 -.275E+02 -.195E+03 -.611E+00 0.545E+01 0.470E+01 0.151E-03 -.335E-04 -.986E-03 0.260E+02 -.552E+02 0.259E+02 -.290E+02 0.624E+02 -.269E+02 0.303E+01 -.711E+01 0.998E+00 -.204E-04 0.966E-04 -.997E-03 -.881E+01 0.221E+02 0.190E+03 0.944E+01 -.275E+02 -.195E+03 -.611E+00 0.545E+01 0.470E+01 0.151E-03 -.335E-04 -.986E-03 -.673E+02 -.216E+02 0.749E+02 0.745E+02 0.232E+02 -.781E+02 -.716E+01 -.162E+01 0.318E+01 -.524E-04 -.301E-04 -.104E-02 0.722E+00 -.263E+01 0.162E+03 -.402E+01 0.316E+01 -.167E+03 0.334E+01 -.538E+00 0.464E+01 -.550E-04 0.135E-03 -.141E-02 -.673E+02 -.216E+02 0.749E+02 0.745E+02 0.232E+02 -.781E+02 -.716E+01 -.162E+01 0.318E+01 -.524E-04 -.301E-04 -.104E-02 0.722E+00 -.263E+01 0.162E+03 -.402E+01 0.316E+01 -.167E+03 0.334E+01 -.538E+00 0.464E+01 -.550E-04 0.135E-03 -.141E-02 0.298E+02 0.254E+02 0.822E+02 -.320E+02 -.292E+02 -.860E+02 0.217E+01 0.377E+01 0.383E+01 -.385E-04 0.133E-04 -.944E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.685E+01 -.390E+01 0.160E+01 0.162E-03 0.967E-04 -.130E-02 0.298E+02 0.254E+02 0.822E+02 -.320E+02 -.292E+02 -.860E+02 0.217E+01 0.377E+01 0.383E+01 -.385E-04 0.133E-04 -.944E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.685E+01 -.390E+01 0.160E+01 0.162E-03 0.967E-04 -.130E-02 0.397E+01 -.199E+02 -.383E+02 -.522E+01 0.242E+02 0.325E+02 0.128E+01 -.418E+01 0.579E+01 -.245E-04 0.810E-04 -.571E-03 0.159E+02 0.636E+02 -.151E+03 -.163E+02 -.709E+02 0.149E+03 0.354E+00 0.730E+01 0.227E+01 -.274E-04 0.342E-03 0.902E-04 0.397E+01 -.199E+02 -.383E+02 -.522E+01 0.242E+02 0.325E+02 0.128E+01 -.418E+01 0.579E+01 -.245E-04 0.810E-04 -.571E-03 0.159E+02 0.636E+02 -.151E+03 -.163E+02 -.709E+02 0.149E+03 0.354E+00 0.730E+01 0.227E+01 -.274E-04 0.342E-03 0.902E-04 -.496E+02 0.133E+02 -.103E+03 0.559E+02 -.172E+02 0.102E+03 -.625E+01 0.394E+01 0.140E+01 -.125E-03 0.808E-04 -.233E-03 -.502E+02 -.187E+02 -.148E+03 0.565E+02 0.210E+02 0.145E+03 -.625E+01 -.234E+01 0.319E+01 -.203E-03 -.153E-03 -.760E-04 -.496E+02 0.133E+02 -.103E+03 0.559E+02 -.172E+02 0.102E+03 -.625E+01 0.394E+01 0.140E+01 -.125E-03 0.808E-04 -.233E-03 -.502E+02 -.187E+02 -.148E+03 0.565E+02 0.210E+02 0.145E+03 -.625E+01 -.234E+01 0.319E+01 -.203E-03 -.153E-03 -.760E-04 0.459E+02 0.146E+02 -.104E+03 -.517E+02 -.185E+02 0.102E+03 0.586E+01 0.391E+01 0.167E+01 -.143E-03 -.154E-04 -.569E-03 0.542E+02 -.206E+02 -.149E+03 -.608E+02 0.232E+02 0.146E+03 0.661E+01 -.267E+01 0.304E+01 -.251E-03 0.327E-04 -.442E-03 0.459E+02 0.146E+02 -.104E+03 -.517E+02 -.185E+02 0.102E+03 0.586E+01 0.391E+01 0.167E+01 -.143E-03 -.154E-04 -.569E-03 0.542E+02 -.206E+02 -.149E+03 -.608E+02 0.232E+02 0.146E+03 0.661E+01 -.267E+01 0.304E+01 -.251E-03 0.327E-04 -.442E-03 -.414E+01 -.138E+02 -.498E+02 0.526E+01 0.177E+02 0.446E+02 -.116E+01 -.384E+01 0.515E+01 0.511E-04 0.405E-04 -.317E-03 -.972E+01 0.657E+02 -.151E+03 0.953E+01 -.732E+02 0.149E+03 0.225E+00 0.744E+01 0.229E+01 -.238E-03 -.445E-03 -.465E-03 -.414E+01 -.138E+02 -.498E+02 0.526E+01 0.177E+02 0.446E+02 -.116E+01 -.384E+01 0.515E+01 0.511E-04 0.405E-04 -.317E-03 -.972E+01 0.657E+02 -.151E+03 0.953E+01 -.732E+02 0.149E+03 0.225E+00 0.744E+01 0.229E+01 -.238E-03 -.445E-03 -.465E-03 0.671E+02 -.459E+02 -.211E+03 -.739E+02 0.504E+02 0.213E+03 0.679E+01 -.450E+01 -.223E+01 0.119E-06 0.108E-03 0.568E-03 0.374E+02 0.114E+02 -.636E+01 -.440E+02 -.131E+02 0.249E+01 0.662E+01 0.168E+01 0.384E+01 -.942E-04 0.906E-04 -.494E-03 0.671E+02 -.459E+02 -.211E+03 -.739E+02 0.504E+02 0.213E+03 0.679E+01 -.450E+01 -.223E+01 0.117E-06 0.108E-03 0.568E-03 0.374E+02 0.114E+02 -.636E+01 -.440E+02 -.131E+02 0.249E+01 0.662E+01 0.168E+01 0.384E+01 -.942E-04 0.906E-04 -.494E-03 -.167E+02 0.540E+02 -.244E+03 0.183E+02 -.599E+02 0.250E+03 -.165E+01 0.586E+01 -.584E+01 0.210E-03 -.430E-04 0.736E-03 -.333E+02 0.220E+02 -.501E+01 0.396E+02 -.247E+02 0.104E+01 -.635E+01 0.268E+01 0.394E+01 0.123E-03 -.348E-04 -.661E-03 -.167E+02 0.540E+02 -.244E+03 0.183E+02 -.599E+02 0.250E+03 -.165E+01 0.586E+01 -.584E+01 0.210E-03 -.430E-04 0.736E-03 -.333E+02 0.220E+02 -.501E+01 0.396E+02 -.247E+02 0.104E+01 -.635E+01 0.268E+01 0.394E+01 0.123E-03 -.348E-04 -.661E-03 ----------------------------------------------------------------------------------------------- 0.844E+00 0.475E+02 0.147E+03 -.661E-12 -.224E-12 -.443E-11 -.835E+00 -.475E+02 -.147E+03 -.131E-01 -.413E-03 -.181E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26068 -0.10632 15.12074 0.037364 0.016390 -0.017606 3.34456 4.84397 15.12074 0.037364 0.016390 -0.017606 6.98789 9.12895 21.22416 -0.024854 -0.020795 -0.011204 3.38265 4.17865 21.22416 -0.024854 -0.020795 -0.011204 3.25776 8.18982 19.01551 -0.025364 0.005124 -0.000972 3.79750 1.51263 12.62872 0.029259 -0.028743 -0.069602 6.86300 3.23952 19.01551 -0.025364 0.005124 -0.000972 0.19226 6.46293 12.62872 0.029259 -0.028743 -0.069602 0.89495 2.45471 18.77177 0.016082 -0.013775 -0.018947 6.29526 7.38600 12.30366 0.029761 0.028336 0.014450 4.50018 7.40501 18.77177 0.016082 -0.013775 -0.018947 2.69003 2.43571 12.30366 0.029761 0.028336 0.014450 3.36786 8.75166 20.47859 -0.027233 0.005056 -0.001227 3.89247 0.34988 11.78291 0.002811 -0.040405 -0.071082 6.97310 3.80137 20.47859 -0.027233 0.005056 -0.001227 0.28724 5.30017 11.78291 0.002811 -0.040405 -0.071082 3.09824 9.32743 18.13800 -0.005011 -0.005841 -0.027795 3.55685 0.99568 14.09773 -0.003203 0.019329 0.092024 6.70347 4.37713 18.13800 -0.005011 -0.005841 -0.027795 -0.04838 5.94597 14.09773 -0.003203 0.019329 0.092024 2.10046 7.26498 18.99761 0.012209 0.046795 -0.048246 5.09526 2.28910 12.69671 -0.039047 0.019731 0.009995 5.70569 2.31468 18.99761 0.012209 0.046795 -0.048246 1.49003 7.23939 12.69671 -0.039047 0.019731 0.009995 1.10699 0.62419 16.53545 0.014054 -0.006523 0.018047 5.40484 8.78732 14.20913 0.023527 0.009584 0.054496 4.71222 5.57449 16.53545 0.014054 -0.006523 0.018047 1.79960 3.83702 14.20913 0.023527 0.009584 0.054496 1.83630 5.23500 16.63546 0.008534 -0.068928 -0.004475 4.86409 4.60919 13.86949 -0.032988 -0.021461 0.022782 5.44154 0.28470 16.63546 0.008534 -0.068928 -0.004475 1.25885 9.55949 13.86949 -0.032988 -0.021461 0.022782 0.52246 7.70855 15.87428 0.008846 0.044107 0.051381 6.69920 1.90901 14.62405 -0.027822 0.000360 -0.046468 4.12769 2.75826 15.87428 0.008846 0.044107 0.051381 3.09397 6.85931 14.62405 -0.027822 0.000360 -0.046468 1.29125 0.59410 20.64737 -0.005419 -0.058013 -0.017996 1.30458 7.89268 21.98031 -0.016835 -0.005022 0.050528 4.89649 5.54440 20.64737 -0.005419 -0.058013 -0.017996 4.90981 2.94238 21.98031 -0.016835 -0.005022 0.050528 1.79651 5.47994 20.79060 0.013838 0.013267 -0.001090 1.87926 2.92093 22.01897 -0.026532 -0.000704 -0.013811 5.40174 0.52965 20.79060 0.013838 0.013267 -0.001090 5.48450 7.87122 22.01897 -0.026532 -0.000704 -0.013811 3.48315 5.11379 23.14642 -0.003256 -0.022179 0.010806 3.31093 3.33424 19.41562 -0.033508 0.013678 0.000674 7.08839 0.16350 23.14642 -0.003256 -0.022179 0.010806 6.91616 8.28454 19.41562 -0.033508 0.013678 0.000674 0.90186 1.35013 17.15034 0.015896 0.000399 0.017640 5.73099 8.26113 13.37004 0.005490 -0.015998 -0.024510 4.50709 6.30042 17.15034 0.015896 0.000399 0.017640 2.12576 3.31083 13.37004 0.005490 -0.015998 -0.024510 1.83050 0.11171 16.94189 0.011303 -0.015779 0.018365 4.71383 9.44048 13.92604 -0.034368 0.022543 -0.025970 5.43573 5.06201 16.94189 0.011303 -0.015779 0.018365 1.10860 4.49018 13.92604 -0.034368 0.022543 -0.025970 1.10453 4.62936 16.41629 0.031539 -0.002836 -0.020010 5.71622 5.13333 13.91196 -0.007198 -0.018554 -0.016304 4.70976 9.57965 16.41629 0.031539 -0.002836 -0.020010 2.11098 0.18303 13.91196 -0.007198 -0.018554 -0.016304 1.43361 6.13053 16.49913 0.014988 0.009911 0.018825 4.96360 3.84466 13.22678 0.012198 0.033281 0.024737 5.03884 1.18024 16.49913 0.014988 0.009911 0.018825 1.35837 8.79496 13.22678 0.012198 0.033281 0.024737 1.40473 7.90250 15.47907 0.005358 0.013525 -0.022931 6.09375 2.01762 13.78235 0.025800 -0.011304 0.044157 5.00996 2.95221 15.47907 0.005358 0.013525 -0.022931 2.48851 6.96792 13.78235 0.025800 -0.011304 0.044157 0.16342 7.03003 15.16723 -0.027169 -0.017701 -0.047024 0.32403 2.38576 14.41616 -0.017151 -0.009346 0.013410 3.76865 2.07974 15.16723 -0.027169 -0.017701 -0.047024 3.92927 7.33606 14.41616 -0.017151 -0.009346 0.013410 1.12297 1.16906 19.84046 0.020087 0.054681 0.010096 1.26672 6.94849 21.67377 -0.020766 -0.011674 -0.017000 4.72820 6.11935 19.84046 0.020087 0.054681 0.010096 4.87196 1.99820 21.67377 -0.020766 -0.011674 -0.017000 2.11649 0.07216 20.44977 0.004467 0.021580 0.013019 2.14669 8.19927 21.53655 -0.015479 0.010233 0.013899 5.72172 5.02245 20.44977 0.004467 0.021580 0.013019 5.75193 3.24897 21.53655 -0.015479 0.010233 0.013899 0.98831 4.93728 20.55052 0.024307 0.033532 0.029967 1.03607 3.25497 21.61972 -0.037510 -0.040716 -0.010042 4.59355 -0.01302 20.55052 0.024307 0.033532 0.029967 4.64131 8.20527 21.61972 -0.037510 -0.040716 -0.010042 1.97024 6.08638 19.98728 -0.013972 0.016368 -0.006676 1.84594 1.97867 21.71485 0.045035 -0.055589 -0.015665 5.57548 1.13609 19.98728 -0.013972 0.016368 -0.006676 5.45118 6.92896 21.71485 0.045035 -0.055589 -0.015665 2.69585 5.61275 23.42343 0.004854 0.019422 0.020066 2.48009 3.11307 18.92820 0.024870 0.030251 0.001920 6.30109 0.66245 23.42343 0.004854 0.019422 0.020066 6.08532 8.06336 18.92820 0.024870 0.030251 0.001920 0.04263 -0.50532 23.83399 -0.012254 0.014544 0.013777 0.48911 7.94556 18.92144 0.014464 -0.010143 -0.008411 3.64786 4.44497 23.83399 -0.012254 0.014544 0.013777 4.09435 2.99526 18.92144 0.014464 -0.010143 -0.008411 ----------------------------------------------------------------------------------- total drift: -0.003866 -0.001191 -0.004257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7365965678 eV energy without entropy= -504.7365965516 energy(sigma->0) = -504.73659656 d Force = 0.3786103E-02[ 0.277E-02, 0.481E-02] d Energy = 0.3793342E-02-0.724E-05 d Force = 0.2569993E+01[ 0.258E+01, 0.256E+01] d Ewald = 0.2570001E+01-0.775E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003793 1 .order -0.003786 -0.004807 -0.002765 (g-gl).g = 0.186E-01 g.g = 0.209E-01 gl.gl = 0.258E-01 g(Force) = 0.209E-01 g(Stress)= 0.000E+00 ortho = 0.486E-04 gamma = 0.72063 trial = 0.22955 opt step = 0.54053 (harmonic = 0.54053) maximal distance =0.00706812 next E = -504.738463 (d E = -0.00566) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1206406E-02 (-0.1620677E+00) number of electron 319.9999987 magnetization augmentation part 24.2923571 magnetization free energy = -0.499419693951E+03 energy without entropy= -0.499419693940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2935029E-02 (-0.3266485E-02) number of electron 319.9999987 magnetization augmentation part 24.2933333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 1.0706 free energy = -0.499422628980E+03 energy without entropy= -0.499422628974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1922466E-03 (-0.6228936E-04) number of electron 319.9999987 magnetization augmentation part 24.2933335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 1.0289 1.9272 free energy = -0.499422436733E+03 energy without entropy= -0.499422436729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3381024E-04 (-0.3502773E-04) number of electron 319.9999987 magnetization augmentation part 24.2934696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.2536 0.9964 0.9964 free energy = -0.499422402923E+03 energy without entropy= -0.499422402920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2046163E-05 (-0.6663281E-05) number of electron 319.9999987 magnetization augmentation part 24.2934696 magnetization free energy = -0.499422404969E+03 energy without entropy= -0.499422404967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6627 2 -41.6627 3 -44.5984 4 -44.5984 5-100.1183 6 -96.0210 7-100.1183 8 -96.0210 9 -79.8867 10 -75.6800 11 -79.8867 12 -75.6800 13 -80.2146 14 -75.2903 15 -80.2146 16 -75.2903 17 -79.4538 18 -76.1613 19 -79.4538 20 -76.1613 21 -79.7934 22 -75.9388 23 -79.7934 24 -75.9388 25 -78.5915 26 -77.0886 27 -78.5915 28 -77.0886 29 -78.3744 30 -76.6451 31 -78.3744 32 -76.6451 33 -77.5524 34 -77.2515 35 -77.5524 36 -77.2515 37 -80.7943 38 -80.7350 39 -80.7943 40 -80.7350 41 -80.6759 42 -80.6015 43 -80.6759 44 -80.6015 45 -81.6588 46 -79.9150 47 -81.6588 48 -79.9150 49 -42.5309 50 -39.3912 51 -42.5309 52 -39.3912 53 -42.3867 54 -40.4880 55 -42.3867 56 -40.4880 57 -42.2939 58 -39.8467 59 -42.2939 60 -39.8467 61 -41.7466 62 -39.7407 63 -41.7466 64 -39.7407 65 -41.3635 66 -39.6896 67 -41.3635 68 -39.6896 69 -39.9962 70 -40.9529 71 -39.9962 72 -40.9529 73 -43.7985 74 -44.1988 75 -43.7985 76 -44.1988 77 -44.1676 78 -44.0901 79 -44.1676 80 -44.0901 81 -43.9884 82 -44.1647 83 -43.9884 84 -44.1647 85 -43.4482 86 -44.0855 87 -43.4482 88 -44.0855 89 -45.5325 90 -43.2750 91 -45.5325 92 -43.2750 93 -45.4641 94 -43.2662 95 -45.4641 96 -43.2662 E-fermi : -1.7204 XC(G=0): -4.2457 alpha+bet : -3.1374 Fermi energy: -1.7204387394 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5712 2.00000 2 -28.5532 2.00000 3 -26.3733 2.00000 4 -26.3639 2.00000 5 -25.7297 2.00000 6 -25.6305 2.00000 7 -25.5376 2.00000 8 -25.4535 2.00000 9 -25.4459 2.00000 10 -25.2162 2.00000 11 -25.0822 2.00000 12 -25.0431 2.00000 13 -24.6505 2.00000 14 -24.6373 2.00000 15 -24.4356 2.00000 16 -24.4165 2.00000 17 -24.4137 2.00000 18 -24.3898 2.00000 19 -24.3528 2.00000 20 -24.3502 2.00000 21 -24.1838 2.00000 22 -24.0739 2.00000 23 -23.3512 2.00000 24 -23.3309 2.00000 25 -23.1031 2.00000 26 -23.1025 2.00000 27 -22.1568 2.00000 28 -22.1557 2.00000 29 -21.7990 2.00000 30 -21.7905 2.00000 31 -21.6124 2.00000 32 -21.5330 2.00000 33 -21.2977 2.00000 34 -21.1842 2.00000 35 -20.3752 2.00000 36 -20.3176 2.00000 37 -20.2792 2.00000 38 -20.2455 2.00000 39 -20.0965 2.00000 40 -20.0213 2.00000 41 -14.8866 2.00000 42 -14.4863 2.00000 43 -14.2196 2.00000 44 -14.1960 2.00000 45 -13.8904 2.00000 46 -13.7651 2.00000 47 -13.4908 2.00000 48 -13.1507 2.00000 49 -12.9737 2.00000 50 -12.8826 2.00000 51 -12.8769 2.00000 52 -12.8346 2.00000 53 -12.6122 2.00000 54 -12.5633 2.00000 55 -12.1099 2.00000 56 -11.9002 2.00000 57 -11.7803 2.00000 58 -11.6529 2.00000 59 -11.5936 2.00000 60 -11.3399 2.00000 61 -11.2837 2.00000 62 -11.2431 2.00000 63 -11.0096 2.00000 64 -10.8311 2.00000 65 -10.8058 2.00000 66 -10.7792 2.00000 67 -10.6918 2.00000 68 -10.6841 2.00000 69 -10.6290 2.00000 70 -10.4955 2.00000 71 -10.4405 2.00000 72 -10.2234 2.00000 73 -10.1540 2.00000 74 -10.0510 2.00000 75 -10.0368 2.00000 76 -10.0343 2.00000 77 -9.9785 2.00000 78 -9.7758 2.00000 79 -9.7708 2.00000 80 -9.7616 2.00000 81 -9.7300 2.00000 82 -9.6169 2.00000 83 -9.6155 2.00000 84 -9.4848 2.00000 85 -9.1663 2.00000 86 -8.9059 2.00000 87 -8.7255 2.00000 88 -8.7161 2.00000 89 -8.5248 2.00000 90 -8.5093 2.00000 91 -8.5076 2.00000 92 -8.3912 2.00000 93 -8.3864 2.00000 94 -8.3566 2.00000 95 -8.2210 2.00000 96 -8.1529 2.00000 97 -8.1164 2.00000 98 -8.0622 2.00000 99 -7.9969 2.00000 100 -7.9838 2.00000 101 -7.9215 2.00000 102 -7.9192 2.00000 103 -7.8978 2.00000 104 -7.8710 2.00000 105 -7.8192 2.00000 106 -7.8005 2.00000 107 -7.7816 2.00000 108 -7.7556 2.00000 109 -7.7529 2.00000 110 -7.5536 2.00000 111 -7.5229 2.00000 112 -7.4725 2.00000 113 -7.4664 2.00000 114 -7.3200 2.00000 115 -7.1229 2.00000 116 -6.9295 2.00000 117 -6.7949 2.00000 118 -6.7645 2.00000 119 -6.7522 2.00000 120 -6.7200 2.00000 121 -6.7034 2.00000 122 -6.6938 2.00000 123 -6.4790 2.00000 124 -6.4571 2.00000 125 -6.3554 2.00000 126 -6.3272 2.00000 127 -6.2610 2.00000 128 -6.2484 2.00000 129 -6.2105 2.00000 130 -6.0647 2.00000 131 -6.0357 2.00000 132 -6.0080 2.00000 133 -5.4242 2.00000 134 -5.3295 2.00000 135 -5.3082 2.00000 136 -5.1993 2.00000 137 -5.0142 2.00000 138 -4.9611 2.00000 139 -4.8275 2.00000 140 -4.7394 2.00000 141 -4.4968 2.00000 142 -4.4846 2.00000 143 -4.4127 2.00000 144 -4.2741 2.00000 145 -4.2675 2.00000 146 -4.1433 2.00000 147 -3.9216 2.00000 148 -3.8919 2.00000 149 -3.8094 2.00000 150 -3.7896 2.00000 151 -3.7014 2.00000 152 -3.6671 2.00000 153 -3.5585 2.00000 154 -3.4177 2.00000 155 -2.4530 2.00000 156 -2.3961 2.00000 157 -2.2346 2.00000 158 -2.1340 2.00000 159 -1.9458 2.00000 160 -1.9195 2.00000 161 -1.5248 0.00000 162 -0.3302 0.00000 163 -0.0101 0.00000 164 0.3600 0.00000 165 1.0532 0.00000 166 1.2184 0.00000 167 1.4759 0.00000 168 1.8495 0.00000 169 1.9494 0.00000 170 1.9645 0.00000 171 1.9699 0.00000 172 2.1814 0.00000 173 2.4351 0.00000 174 2.5292 0.00000 175 2.6530 0.00000 176 2.7388 0.00000 177 2.8240 0.00000 178 2.9406 0.00000 179 2.9616 0.00000 180 2.9693 0.00000 181 2.9899 0.00000 182 3.1394 0.00000 183 3.1573 0.00000 184 3.2431 0.00000 185 3.3024 0.00000 186 3.4662 0.00000 187 3.5464 0.00000 188 3.7456 0.00000 189 3.7481 0.00000 190 3.7723 0.00000 191 3.7833 0.00000 192 3.9359 0.00000 193 4.0962 0.00000 194 4.1331 0.00000 195 4.1511 0.00000 196 4.2010 0.00000 197 4.2914 0.00000 198 4.4577 0.00000 199 4.5068 0.00000 200 4.6496 0.00000 201 4.7013 0.00000 202 4.8698 0.00000 203 4.9508 0.00000 204 5.0208 0.00000 205 5.1708 0.00000 206 5.2235 0.00000 207 5.2604 0.00000 208 5.2816 0.00000 209 5.2818 0.00000 210 5.3602 0.00000 211 5.4552 0.00000 212 5.4743 0.00000 213 5.5241 0.00000 214 5.5839 0.00000 215 5.6417 0.00000 216 5.6616 0.00000 217 5.7496 0.00000 218 5.7776 0.00000 219 5.8147 0.00000 220 5.8770 0.00000 221 5.9011 0.00000 222 5.9525 0.00000 223 5.9651 0.00000 224 6.0551 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5645 2.00000 2 -28.5555 2.00000 3 -26.3705 2.00000 4 -26.3658 2.00000 5 -25.7110 2.00000 6 -25.6642 2.00000 7 -25.5120 2.00000 8 -25.4724 2.00000 9 -25.3994 2.00000 10 -25.2848 2.00000 11 -25.0781 2.00000 12 -25.0594 2.00000 13 -24.7020 2.00000 14 -24.6869 2.00000 15 -24.4704 2.00000 16 -24.4545 2.00000 17 -24.4292 2.00000 18 -24.4183 2.00000 19 -24.2426 2.00000 20 -24.2042 2.00000 21 -24.1592 2.00000 22 -24.0748 2.00000 23 -23.3466 2.00000 24 -23.3362 2.00000 25 -23.1037 2.00000 26 -23.1034 2.00000 27 -22.1532 2.00000 28 -22.1529 2.00000 29 -21.8303 2.00000 30 -21.8294 2.00000 31 -21.5660 2.00000 32 -21.5260 2.00000 33 -21.2597 2.00000 34 -21.2063 2.00000 35 -20.3550 2.00000 36 -20.3220 2.00000 37 -20.2862 2.00000 38 -20.2732 2.00000 39 -20.0714 2.00000 40 -20.0341 2.00000 41 -14.8650 2.00000 42 -14.6885 2.00000 43 -14.2143 2.00000 44 -14.2020 2.00000 45 -13.8956 2.00000 46 -13.8163 2.00000 47 -13.3452 2.00000 48 -13.3054 2.00000 49 -13.1181 2.00000 50 -13.0416 2.00000 51 -12.7870 2.00000 52 -12.7620 2.00000 53 -12.5920 2.00000 54 -12.5145 2.00000 55 -12.0174 2.00000 56 -11.9606 2.00000 57 -11.6106 2.00000 58 -11.5263 2.00000 59 -11.5039 2.00000 60 -11.3084 2.00000 61 -11.2429 2.00000 62 -11.2268 2.00000 63 -10.9774 2.00000 64 -10.8442 2.00000 65 -10.8323 2.00000 66 -10.7754 2.00000 67 -10.7171 2.00000 68 -10.6637 2.00000 69 -10.6239 2.00000 70 -10.5277 2.00000 71 -10.3019 2.00000 72 -10.2206 2.00000 73 -10.1133 2.00000 74 -10.0683 2.00000 75 -10.0330 2.00000 76 -9.9929 2.00000 77 -9.9725 2.00000 78 -9.9680 2.00000 79 -9.7699 2.00000 80 -9.7521 2.00000 81 -9.7054 2.00000 82 -9.6012 2.00000 83 -9.5558 2.00000 84 -9.4530 2.00000 85 -9.1177 2.00000 86 -8.8980 2.00000 87 -8.8252 2.00000 88 -8.7469 2.00000 89 -8.5866 2.00000 90 -8.5690 2.00000 91 -8.4139 2.00000 92 -8.3946 2.00000 93 -8.3500 2.00000 94 -8.3151 2.00000 95 -8.2261 2.00000 96 -8.1436 2.00000 97 -8.0956 2.00000 98 -8.0916 2.00000 99 -8.0564 2.00000 100 -8.0534 2.00000 101 -8.0369 2.00000 102 -7.9877 2.00000 103 -7.9512 2.00000 104 -7.8549 2.00000 105 -7.8327 2.00000 106 -7.7924 2.00000 107 -7.7285 2.00000 108 -7.7012 2.00000 109 -7.6569 2.00000 110 -7.5291 2.00000 111 -7.5210 2.00000 112 -7.5108 2.00000 113 -7.4588 2.00000 114 -7.4562 2.00000 115 -7.0644 2.00000 116 -7.0183 2.00000 117 -6.8218 2.00000 118 -6.8090 2.00000 119 -6.7466 2.00000 120 -6.7301 2.00000 121 -6.6727 2.00000 122 -6.6136 2.00000 123 -6.4275 2.00000 124 -6.3937 2.00000 125 -6.3507 2.00000 126 -6.3443 2.00000 127 -6.2801 2.00000 128 -6.2353 2.00000 129 -6.2096 2.00000 130 -6.1659 2.00000 131 -6.1265 2.00000 132 -6.0938 2.00000 133 -5.4043 2.00000 134 -5.3630 2.00000 135 -5.3056 2.00000 136 -5.2194 2.00000 137 -4.9947 2.00000 138 -4.9614 2.00000 139 -4.8115 2.00000 140 -4.7757 2.00000 141 -4.4937 2.00000 142 -4.4831 2.00000 143 -4.3617 2.00000 144 -4.3053 2.00000 145 -4.2693 2.00000 146 -4.2195 2.00000 147 -3.9355 2.00000 148 -3.9292 2.00000 149 -3.7745 2.00000 150 -3.7663 2.00000 151 -3.6995 2.00000 152 -3.6916 2.00000 153 -3.5121 2.00000 154 -3.4427 2.00000 155 -2.4247 2.00000 156 -2.3982 2.00000 157 -2.2059 2.00000 158 -2.1561 2.00000 159 -1.9462 2.00000 160 -1.9338 2.00000 161 -1.1734 0.00000 162 -0.4532 0.00000 163 0.3342 0.00000 164 0.3809 0.00000 165 0.7806 0.00000 166 1.1159 0.00000 167 1.5533 0.00000 168 1.5870 0.00000 169 1.7426 0.00000 170 1.8605 0.00000 171 2.1795 0.00000 172 2.3210 0.00000 173 2.4368 0.00000 174 2.4533 0.00000 175 2.5699 0.00000 176 2.6971 0.00000 177 2.7504 0.00000 178 2.8945 0.00000 179 3.0160 0.00000 180 3.0606 0.00000 181 3.1105 0.00000 182 3.1211 0.00000 183 3.2789 0.00000 184 3.3301 0.00000 185 3.3543 0.00000 186 3.4563 0.00000 187 3.4895 0.00000 188 3.7161 0.00000 189 3.7299 0.00000 190 3.8228 0.00000 191 3.8836 0.00000 192 4.0393 0.00000 193 4.1484 0.00000 194 4.1972 0.00000 195 4.2520 0.00000 196 4.3539 0.00000 197 4.4887 0.00000 198 4.5065 0.00000 199 4.6040 0.00000 200 4.6384 0.00000 201 4.7995 0.00000 202 4.7998 0.00000 203 4.8981 0.00000 204 4.9642 0.00000 205 4.9966 0.00000 206 5.1013 0.00000 207 5.1620 0.00000 208 5.1870 0.00000 209 5.3002 0.00000 210 5.4081 0.00000 211 5.4083 0.00000 212 5.5110 0.00000 213 5.5154 0.00000 214 5.5480 0.00000 215 5.6543 0.00000 216 5.6660 0.00000 217 5.7429 0.00000 218 5.7892 0.00000 219 5.8026 0.00000 220 5.8340 0.00000 221 5.9077 0.00000 222 5.9104 0.00000 223 6.0284 0.00000 224 6.0343 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5623 2.00000 2 -28.5623 2.00000 3 -26.3685 2.00000 4 -26.3685 2.00000 5 -25.6747 2.00000 6 -25.6747 2.00000 7 -25.5568 2.00000 8 -25.5568 2.00000 9 -25.2423 2.00000 10 -25.2423 2.00000 11 -25.1017 2.00000 12 -25.1017 2.00000 13 -24.6414 2.00000 14 -24.6414 2.00000 15 -24.4248 2.00000 16 -24.4248 2.00000 17 -24.4026 2.00000 18 -24.4026 2.00000 19 -24.3529 2.00000 20 -24.3529 2.00000 21 -24.1239 2.00000 22 -24.1239 2.00000 23 -23.3414 2.00000 24 -23.3414 2.00000 25 -23.1030 2.00000 26 -23.1030 2.00000 27 -22.1563 2.00000 28 -22.1563 2.00000 29 -21.7963 2.00000 30 -21.7963 2.00000 31 -21.5705 2.00000 32 -21.5705 2.00000 33 -21.2452 2.00000 34 -21.2452 2.00000 35 -20.3425 2.00000 36 -20.3425 2.00000 37 -20.2615 2.00000 38 -20.2615 2.00000 39 -20.0599 2.00000 40 -20.0599 2.00000 41 -14.7389 2.00000 42 -14.7389 2.00000 43 -14.2086 2.00000 44 -14.2086 2.00000 45 -13.6541 2.00000 46 -13.6541 2.00000 47 -13.4580 2.00000 48 -13.4580 2.00000 49 -12.9205 2.00000 50 -12.9205 2.00000 51 -12.8637 2.00000 52 -12.8637 2.00000 53 -12.6314 2.00000 54 -12.6314 2.00000 55 -11.9493 2.00000 56 -11.9493 2.00000 57 -11.6485 2.00000 58 -11.6485 2.00000 59 -11.5167 2.00000 60 -11.5167 2.00000 61 -11.2790 2.00000 62 -11.2790 2.00000 63 -10.9023 2.00000 64 -10.9023 2.00000 65 -10.7828 2.00000 66 -10.7828 2.00000 67 -10.7424 2.00000 68 -10.7424 2.00000 69 -10.6189 2.00000 70 -10.6189 2.00000 71 -10.2898 2.00000 72 -10.2898 2.00000 73 -10.0835 2.00000 74 -10.0835 2.00000 75 -10.0198 2.00000 76 -10.0198 2.00000 77 -9.8441 2.00000 78 -9.8441 2.00000 79 -9.7556 2.00000 80 -9.7556 2.00000 81 -9.7084 2.00000 82 -9.7084 2.00000 83 -9.5705 2.00000 84 -9.5705 2.00000 85 -8.9829 2.00000 86 -8.9829 2.00000 87 -8.7273 2.00000 88 -8.7273 2.00000 89 -8.5345 2.00000 90 -8.5345 2.00000 91 -8.4713 2.00000 92 -8.4713 2.00000 93 -8.3650 2.00000 94 -8.3650 2.00000 95 -8.1726 2.00000 96 -8.1726 2.00000 97 -8.0848 2.00000 98 -8.0848 2.00000 99 -8.0373 2.00000 100 -8.0373 2.00000 101 -7.9656 2.00000 102 -7.9656 2.00000 103 -7.8580 2.00000 104 -7.8580 2.00000 105 -7.7794 2.00000 106 -7.7794 2.00000 107 -7.7504 2.00000 108 -7.7504 2.00000 109 -7.5601 2.00000 110 -7.5601 2.00000 111 -7.5075 2.00000 112 -7.5075 2.00000 113 -7.4510 2.00000 114 -7.4510 2.00000 115 -7.0795 2.00000 116 -7.0795 2.00000 117 -6.8456 2.00000 118 -6.8456 2.00000 119 -6.7336 2.00000 120 -6.7336 2.00000 121 -6.6641 2.00000 122 -6.6641 2.00000 123 -6.4207 2.00000 124 -6.4207 2.00000 125 -6.3313 2.00000 126 -6.3313 2.00000 127 -6.2392 2.00000 128 -6.2392 2.00000 129 -6.1433 2.00000 130 -6.1433 2.00000 131 -6.0450 2.00000 132 -6.0450 2.00000 133 -5.3550 2.00000 134 -5.3550 2.00000 135 -5.2412 2.00000 136 -5.2412 2.00000 137 -5.0014 2.00000 138 -5.0014 2.00000 139 -4.7815 2.00000 140 -4.7815 2.00000 141 -4.4776 2.00000 142 -4.4776 2.00000 143 -4.3176 2.00000 144 -4.3176 2.00000 145 -4.2539 2.00000 146 -4.2539 2.00000 147 -3.9244 2.00000 148 -3.9244 2.00000 149 -3.7680 2.00000 150 -3.7680 2.00000 151 -3.7134 2.00000 152 -3.7134 2.00000 153 -3.4806 2.00000 154 -3.4806 2.00000 155 -2.4164 2.00000 156 -2.4164 2.00000 157 -2.1837 2.00000 158 -2.1837 2.00000 159 -1.9384 2.00000 160 -1.9384 2.00000 161 -1.1059 0.00000 162 -1.1059 0.00000 163 0.4078 0.00000 164 0.4078 0.00000 165 1.2147 0.00000 166 1.2147 0.00000 167 1.5806 0.00000 168 1.5806 0.00000 169 1.8493 0.00000 170 1.8493 0.00000 171 2.1201 0.00000 172 2.1201 0.00000 173 2.4433 0.00000 174 2.4433 0.00000 175 2.6333 0.00000 176 2.6333 0.00000 177 2.8750 0.00000 178 2.8750 0.00000 179 3.0073 0.00000 180 3.0073 0.00000 181 3.0804 0.00000 182 3.0804 0.00000 183 3.2113 0.00000 184 3.2113 0.00000 185 3.3901 0.00000 186 3.3901 0.00000 187 3.5737 0.00000 188 3.5737 0.00000 189 3.7775 0.00000 190 3.7775 0.00000 191 3.9346 0.00000 192 3.9346 0.00000 193 4.2562 0.00000 194 4.2562 0.00000 195 4.4119 0.00000 196 4.4119 0.00000 197 4.4889 0.00000 198 4.4889 0.00000 199 4.5790 0.00000 200 4.5790 0.00000 201 4.7631 0.00000 202 4.7631 0.00000 203 4.9445 0.00000 204 4.9445 0.00000 205 4.9888 0.00000 206 4.9888 0.00000 207 5.1458 0.00000 208 5.1458 0.00000 209 5.1808 0.00000 210 5.1808 0.00000 211 5.4128 0.00000 212 5.4128 0.00000 213 5.5390 0.00000 214 5.5390 0.00000 215 5.5932 0.00000 216 5.5932 0.00000 217 5.6533 0.00000 218 5.6533 0.00000 219 5.7947 0.00000 220 5.7947 0.00000 221 5.8974 0.00000 222 5.8974 0.00000 223 5.9420 0.00000 224 5.9420 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5600 2.00000 2 -28.5600 2.00000 3 -26.3690 2.00000 4 -26.3671 2.00000 5 -25.6691 2.00000 6 -25.6503 2.00000 7 -25.5838 2.00000 8 -25.5749 2.00000 9 -25.2329 2.00000 10 -25.2292 2.00000 11 -25.1346 2.00000 12 -25.1004 2.00000 13 -24.7057 2.00000 14 -24.7026 2.00000 15 -24.4671 2.00000 16 -24.4529 2.00000 17 -24.4242 2.00000 18 -24.4233 2.00000 19 -24.2287 2.00000 20 -24.2255 2.00000 21 -24.1158 2.00000 22 -24.1022 2.00000 23 -23.3476 2.00000 24 -23.3350 2.00000 25 -23.1046 2.00000 26 -23.1031 2.00000 27 -22.1556 2.00000 28 -22.1506 2.00000 29 -21.8388 2.00000 30 -21.8269 2.00000 31 -21.5522 2.00000 32 -21.5256 2.00000 33 -21.2627 2.00000 34 -21.2114 2.00000 35 -20.3543 2.00000 36 -20.3264 2.00000 37 -20.2786 2.00000 38 -20.2776 2.00000 39 -20.0759 2.00000 40 -20.0289 2.00000 41 -14.8298 2.00000 42 -14.7576 2.00000 43 -14.2184 2.00000 44 -14.1993 2.00000 45 -13.7759 2.00000 46 -13.7421 2.00000 47 -13.4389 2.00000 48 -13.3975 2.00000 49 -13.1118 2.00000 50 -13.0708 2.00000 51 -12.8249 2.00000 52 -12.7414 2.00000 53 -12.5687 2.00000 54 -12.5580 2.00000 55 -11.8966 2.00000 56 -11.8069 2.00000 57 -11.7027 2.00000 58 -11.6522 2.00000 59 -11.4543 2.00000 60 -11.3241 2.00000 61 -11.3181 2.00000 62 -11.1289 2.00000 63 -10.9948 2.00000 64 -10.8714 2.00000 65 -10.8076 2.00000 66 -10.7950 2.00000 67 -10.7339 2.00000 68 -10.6775 2.00000 69 -10.6542 2.00000 70 -10.4910 2.00000 71 -10.2485 2.00000 72 -10.2239 2.00000 73 -10.0832 2.00000 74 -10.0786 2.00000 75 -10.0317 2.00000 76 -9.9879 2.00000 77 -9.9770 2.00000 78 -9.9437 2.00000 79 -9.7417 2.00000 80 -9.7089 2.00000 81 -9.6876 2.00000 82 -9.6772 2.00000 83 -9.5501 2.00000 84 -9.5233 2.00000 85 -9.0583 2.00000 86 -9.0156 2.00000 87 -8.8032 2.00000 88 -8.7638 2.00000 89 -8.6325 2.00000 90 -8.5686 2.00000 91 -8.4252 2.00000 92 -8.4069 2.00000 93 -8.3166 2.00000 94 -8.3164 2.00000 95 -8.1898 2.00000 96 -8.1844 2.00000 97 -8.1219 2.00000 98 -8.1207 2.00000 99 -8.0528 2.00000 100 -8.0393 2.00000 101 -7.9972 2.00000 102 -7.9918 2.00000 103 -7.8903 2.00000 104 -7.8792 2.00000 105 -7.7904 2.00000 106 -7.7741 2.00000 107 -7.6811 2.00000 108 -7.6673 2.00000 109 -7.5835 2.00000 110 -7.5731 2.00000 111 -7.5495 2.00000 112 -7.4927 2.00000 113 -7.4546 2.00000 114 -7.4093 2.00000 115 -7.1679 2.00000 116 -7.0172 2.00000 117 -6.9696 2.00000 118 -6.7727 2.00000 119 -6.7527 2.00000 120 -6.6948 2.00000 121 -6.6583 2.00000 122 -6.6402 2.00000 123 -6.4416 2.00000 124 -6.4197 2.00000 125 -6.3772 2.00000 126 -6.2685 2.00000 127 -6.2654 2.00000 128 -6.2456 2.00000 129 -6.2103 2.00000 130 -6.1632 2.00000 131 -6.1085 2.00000 132 -6.1039 2.00000 133 -5.4169 2.00000 134 -5.3460 2.00000 135 -5.3077 2.00000 136 -5.1914 2.00000 137 -5.0056 2.00000 138 -4.9315 2.00000 139 -4.8194 2.00000 140 -4.8157 2.00000 141 -4.5275 2.00000 142 -4.4149 2.00000 143 -4.3722 2.00000 144 -4.3260 2.00000 145 -4.2509 2.00000 146 -4.2241 2.00000 147 -3.9368 2.00000 148 -3.9211 2.00000 149 -3.8184 2.00000 150 -3.7353 2.00000 151 -3.7091 2.00000 152 -3.7066 2.00000 153 -3.4926 2.00000 154 -3.4405 2.00000 155 -2.4341 2.00000 156 -2.3970 2.00000 157 -2.2157 2.00000 158 -2.1420 2.00000 159 -1.9470 2.00000 160 -1.9285 2.00000 161 -0.9089 0.00000 162 -0.7540 0.00000 163 0.2050 0.00000 164 0.3005 0.00000 165 0.9021 0.00000 166 1.0719 0.00000 167 1.5646 0.00000 168 1.6710 0.00000 169 2.0211 0.00000 170 2.0655 0.00000 171 2.0830 0.00000 172 2.2457 0.00000 173 2.4755 0.00000 174 2.5233 0.00000 175 2.5952 0.00000 176 2.6581 0.00000 177 2.8331 0.00000 178 2.8685 0.00000 179 2.9569 0.00000 180 3.0996 0.00000 181 3.1215 0.00000 182 3.1354 0.00000 183 3.1979 0.00000 184 3.2305 0.00000 185 3.3164 0.00000 186 3.3826 0.00000 187 3.6085 0.00000 188 3.6241 0.00000 189 3.6904 0.00000 190 3.7371 0.00000 191 3.8569 0.00000 192 3.8826 0.00000 193 4.1662 0.00000 194 4.1706 0.00000 195 4.3248 0.00000 196 4.3868 0.00000 197 4.4721 0.00000 198 4.4780 0.00000 199 4.6569 0.00000 200 4.6802 0.00000 201 4.7959 0.00000 202 4.8362 0.00000 203 4.8552 0.00000 204 4.9657 0.00000 205 5.0063 0.00000 206 5.0108 0.00000 207 5.0635 0.00000 208 5.2082 0.00000 209 5.2528 0.00000 210 5.3650 0.00000 211 5.3866 0.00000 212 5.4951 0.00000 213 5.5728 0.00000 214 5.5970 0.00000 215 5.6461 0.00000 216 5.6545 0.00000 217 5.6823 0.00000 218 5.7195 0.00000 219 5.7673 0.00000 220 5.8158 0.00000 221 5.8614 0.00000 222 5.8773 0.00000 223 5.9382 0.00000 224 6.0136 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.006 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.044 0.015 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.014 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.013 -0.003 0.015 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.014 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289178 Edisp (eV): -5.31601 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78688.11556 79018.69158-85583.40771 -366.09712 360.92203 308.09554 Hartree 83431.62607 83746.97831-77800.71643 -182.10812 181.38275 183.51312 E(xc) -1470.60237 -1470.24291 -1473.96661 -0.87348 0.88912 0.82277 Local ************************159013.98401 513.05552 -509.78132 -468.22718 n-local -842.80810 -835.54539 -856.85892 -3.12567 0.84749 0.99854 augment 206.47516 209.17866 220.32476 2.25350 -2.10259 -1.41981 Kinetic 6058.67989 6084.87758 6271.64712 37.28661 -31.80439 -24.87536 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71556 -6.40806 -5.80475 0.07873 -0.19423 0.01499 ------------------------------------------------------------------------------------- Total 2.50230 1.54360 -2.05987 0.46997 0.15887 -1.07738 in kB 2.15999 1.33244 -1.77808 0.40568 0.13713 -0.93000 external pressure = 0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.390E+01 0.308E+01 0.145E+03 -.333E+01 -.249E+01 -.146E+03 -.544E+00 -.592E+00 0.153E+01 0.141E-03 -.119E-03 -.410E-02 0.390E+01 0.308E+01 0.145E+03 -.333E+01 -.249E+01 -.146E+03 -.544E+00 -.592E+00 0.153E+01 0.141E-03 -.119E-03 -.410E-02 -.524E+00 0.700E+00 -.278E+03 0.271E+00 -.130E+01 0.277E+03 0.229E+00 0.589E+00 0.103E+01 0.302E-03 0.107E-03 -.747E-03 -.524E+00 0.700E+00 -.278E+03 0.271E+00 -.130E+01 0.277E+03 0.229E+00 0.589E+00 0.103E+01 0.302E-03 0.107E-03 -.747E-03 -.100E+02 -.769E+01 -.287E+03 0.852E+01 0.912E+01 0.281E+03 0.151E+01 -.146E+01 0.583E+01 -.158E-03 0.336E-03 -.445E-02 0.428E+01 -.271E+00 0.991E+03 -.555E+01 -.285E+01 -.997E+03 0.124E+01 0.318E+01 0.616E+01 -.856E-03 -.188E-02 -.108E-01 -.100E+02 -.769E+01 -.287E+03 0.852E+01 0.912E+01 0.281E+03 0.151E+01 -.146E+01 0.583E+01 -.158E-03 0.336E-03 -.445E-02 0.428E+01 -.271E+00 0.991E+03 -.555E+01 -.285E+01 -.997E+03 0.124E+01 0.318E+01 0.616E+01 -.856E-03 -.188E-02 -.108E-01 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.219E+02 0.106E+02 0.303E-02 0.454E-03 -.249E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.187E+02 -.658E-02 -.327E-03 -.123E-01 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.219E+02 0.106E+02 0.303E-02 0.454E-03 -.249E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.187E+02 -.658E-02 -.327E-03 -.123E-01 -.184E+02 -.906E+02 -.855E+03 0.208E+02 0.102E+03 0.885E+03 -.248E+01 -.111E+02 -.304E+02 0.171E-02 -.133E-02 -.134E-02 -.170E+02 0.236E+03 0.125E+04 0.203E+02 -.278E+03 -.128E+04 -.332E+01 0.426E+02 0.326E+02 -.214E-02 -.214E-02 -.404E-02 -.184E+02 -.906E+02 -.855E+03 0.208E+02 0.102E+03 0.885E+03 -.248E+01 -.111E+02 -.304E+02 0.171E-02 -.133E-02 -.134E-02 -.170E+02 0.236E+03 0.125E+04 0.203E+02 -.278E+03 -.128E+04 -.332E+01 0.426E+02 0.326E+02 -.214E-02 -.214E-02 -.404E-02 0.131E+02 -.201E+03 0.372E+02 -.167E+02 0.242E+03 -.681E+02 0.351E+01 -.407E+02 0.309E+02 0.218E-02 0.186E-02 -.277E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.500E+01 0.135E+02 -.293E+02 -.397E-02 -.457E-02 -.855E-02 0.131E+02 -.201E+03 0.372E+02 -.167E+02 0.242E+03 -.681E+02 0.351E+01 -.407E+02 0.309E+02 0.218E-02 0.186E-02 -.277E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.500E+01 0.135E+02 -.293E+02 -.397E-02 -.457E-02 -.855E-02 0.174E+03 0.145E+03 -.246E+03 -.209E+03 -.172E+03 0.239E+03 0.342E+02 0.269E+02 0.696E+01 0.196E-02 -.637E-03 -.465E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.731E+01 0.598E-02 0.103E-02 -.972E-02 0.174E+03 0.145E+03 -.246E+03 -.209E+03 -.172E+03 0.239E+03 0.342E+02 0.269E+02 0.696E+01 0.196E-02 -.637E-03 -.465E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.731E+01 0.598E-02 0.103E-02 -.972E-02 -.732E+01 -.136E+02 0.198E+03 -.719E+01 0.795E+01 -.233E+03 0.146E+02 0.559E+01 0.355E+02 -.342E-02 0.467E-03 -.351E-02 0.149E+02 0.280E+02 0.589E+03 -.588E+01 -.396E+02 -.563E+03 -.902E+01 0.116E+02 -.266E+02 0.221E-02 -.736E-02 -.100E-01 -.732E+01 -.136E+02 0.198E+03 -.719E+01 0.795E+01 -.233E+03 0.146E+02 0.559E+01 0.355E+02 -.342E-02 0.467E-03 -.351E-02 0.149E+02 0.280E+02 0.589E+03 -.588E+01 -.396E+02 -.563E+03 -.902E+01 0.116E+02 -.266E+02 0.221E-02 -.736E-02 -.100E-01 -.399E+02 0.418E+02 0.939E+02 0.769E+02 -.490E+02 -.768E+02 -.370E+02 0.701E+01 -.171E+02 -.197E-02 0.568E-02 -.921E-02 0.463E+02 -.542E+02 0.735E+03 -.693E+02 0.613E+02 -.724E+03 0.230E+02 -.720E+01 -.113E+02 0.151E-02 -.225E-02 -.753E-02 -.399E+02 0.418E+02 0.939E+02 0.769E+02 -.490E+02 -.768E+02 -.370E+02 0.701E+01 -.171E+02 -.197E-02 0.568E-02 -.921E-02 0.463E+02 -.542E+02 0.735E+03 -.693E+02 0.613E+02 -.724E+03 0.230E+02 -.720E+01 -.113E+02 0.151E-02 -.225E-02 -.753E-02 0.567E+02 -.339E+02 0.168E+03 -.772E+02 0.426E+02 -.137E+03 0.205E+02 -.870E+01 -.312E+02 -.293E-02 -.974E-03 -.875E-02 -.568E+02 -.892E+01 0.522E+03 0.432E+02 -.383E+01 -.496E+03 0.136E+02 0.128E+02 -.265E+02 0.551E-03 0.110E-03 -.175E-01 0.567E+02 -.339E+02 0.168E+03 -.772E+02 0.426E+02 -.137E+03 0.205E+02 -.870E+01 -.312E+02 -.293E-02 -.974E-03 -.875E-02 -.568E+02 -.892E+01 0.522E+03 0.432E+02 -.383E+01 -.496E+03 0.136E+02 0.128E+02 -.265E+02 0.551E-03 0.110E-03 -.175E-01 0.284E+01 -.821E+01 -.751E+03 -.204E+02 0.103E+02 0.780E+03 0.175E+02 -.210E+01 -.286E+02 0.429E-02 -.548E-02 0.199E-02 0.320E+02 0.679E+01 -.108E+04 -.522E+02 0.104E+02 0.111E+04 0.203E+02 -.172E+02 -.270E+02 -.498E-02 -.176E-02 0.318E-02 0.284E+01 -.821E+01 -.751E+03 -.204E+02 0.103E+02 0.780E+03 0.175E+02 -.210E+01 -.286E+02 0.429E-02 -.548E-02 0.199E-02 0.320E+02 0.679E+01 -.108E+04 -.522E+02 0.104E+02 0.111E+04 0.203E+02 -.172E+02 -.270E+02 -.498E-02 -.176E-02 0.318E-02 0.225E+01 -.202E+00 -.788E+03 0.137E+02 0.242E+01 0.815E+03 -.159E+02 -.220E+01 -.269E+02 0.401E-02 0.640E-02 -.519E-02 -.328E+02 0.136E+02 -.108E+04 0.562E+02 0.294E+01 0.111E+04 -.235E+02 -.165E+02 -.269E+02 -.670E-02 0.233E-02 -.121E-01 0.225E+01 -.202E+00 -.788E+03 0.137E+02 0.242E+01 0.815E+03 -.159E+02 -.220E+01 -.269E+02 0.401E-02 0.640E-02 -.519E-02 -.328E+02 0.136E+02 -.108E+04 0.562E+02 0.294E+01 0.111E+04 -.235E+02 -.165E+02 -.269E+02 -.670E-02 0.233E-02 -.121E-01 -.330E+02 -.391E+02 -.110E+04 0.593E+02 0.489E+02 0.107E+04 -.263E+02 -.987E+01 0.323E+02 -.271E-03 0.295E-02 0.509E-02 0.427E+01 -.109E+02 -.394E+03 -.304E+01 0.263E+02 0.418E+03 -.121E+01 -.155E+02 -.244E+02 -.251E-02 0.531E-02 -.144E-02 -.330E+02 -.391E+02 -.110E+04 0.593E+02 0.489E+02 0.107E+04 -.263E+02 -.987E+01 0.323E+02 -.271E-03 0.295E-02 0.509E-02 0.427E+01 -.109E+02 -.394E+03 -.304E+01 0.263E+02 0.418E+03 -.121E+01 -.155E+02 -.244E+02 -.251E-02 0.531E-02 -.144E-02 0.110E+02 -.527E+02 -.246E+02 -.128E+02 0.591E+02 0.298E+02 0.187E+01 -.636E+01 -.514E+01 -.103E-03 0.172E-04 -.137E-02 0.106E+01 0.116E+02 0.174E+03 0.679E+00 -.145E+02 -.178E+03 -.174E+01 0.286E+01 0.458E+01 -.120E-03 -.764E-04 -.179E-02 0.110E+02 -.527E+02 -.246E+02 -.128E+02 0.591E+02 0.298E+02 0.187E+01 -.636E+01 -.514E+01 -.103E-03 0.172E-04 -.137E-02 0.106E+01 0.116E+02 0.174E+03 0.679E+00 -.145E+02 -.178E+03 -.174E+01 0.286E+01 0.458E+01 -.120E-03 -.764E-04 -.179E-02 -.504E+02 0.320E+02 -.468E+01 0.566E+02 -.364E+02 0.799E+01 -.618E+01 0.446E+01 -.328E+01 0.176E-03 -.948E-04 -.129E-02 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.286E+02 -.136E+03 0.540E+01 -.503E+01 0.214E+01 -.143E-03 -.809E-04 -.207E-02 -.504E+02 0.320E+02 -.468E+01 0.566E+02 -.364E+02 0.799E+01 -.618E+01 0.446E+01 -.328E+01 0.176E-03 -.948E-04 -.129E-02 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.286E+02 -.136E+03 0.540E+01 -.503E+01 0.214E+01 -.143E-03 -.809E-04 -.207E-02 0.558E+02 0.532E+02 0.466E+02 -.619E+02 -.585E+02 -.485E+02 0.616E+01 0.529E+01 0.186E+01 -.299E-03 -.280E-04 -.170E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.610E+01 -.386E+01 -.354E+00 0.276E-04 -.600E-04 -.186E-02 0.558E+02 0.532E+02 0.466E+02 -.619E+02 -.585E+02 -.485E+02 0.616E+01 0.529E+01 0.186E+01 -.299E-03 -.280E-04 -.170E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.610E+01 -.386E+01 -.354E+00 0.276E-04 -.600E-04 -.186E-02 0.258E+02 -.553E+02 0.260E+02 -.289E+02 0.624E+02 -.269E+02 0.303E+01 -.711E+01 0.996E+00 -.428E-04 0.132E-03 -.159E-02 -.870E+01 0.222E+02 0.190E+03 0.933E+01 -.276E+02 -.195E+03 -.606E+00 0.546E+01 0.471E+01 0.255E-03 -.922E-04 -.189E-02 0.258E+02 -.553E+02 0.260E+02 -.289E+02 0.624E+02 -.269E+02 0.303E+01 -.711E+01 0.996E+00 -.428E-04 0.132E-03 -.159E-02 -.870E+01 0.222E+02 0.190E+03 0.933E+01 -.276E+02 -.195E+03 -.606E+00 0.546E+01 0.471E+01 0.255E-03 -.922E-04 -.189E-02 -.671E+02 -.216E+02 0.750E+02 0.742E+02 0.232E+02 -.782E+02 -.712E+01 -.162E+01 0.318E+01 -.918E-04 -.478E-04 -.177E-02 0.926E+00 -.267E+01 0.162E+03 -.427E+01 0.321E+01 -.167E+03 0.337E+01 -.546E+00 0.468E+01 -.106E-03 0.201E-03 -.248E-02 -.671E+02 -.216E+02 0.750E+02 0.742E+02 0.232E+02 -.782E+02 -.712E+01 -.162E+01 0.318E+01 -.918E-04 -.478E-04 -.177E-02 0.926E+00 -.267E+01 0.162E+03 -.427E+01 0.321E+01 -.167E+03 0.337E+01 -.546E+00 0.468E+01 -.106E-03 0.201E-03 -.248E-02 0.297E+02 0.253E+02 0.821E+02 -.318E+02 -.291E+02 -.859E+02 0.215E+01 0.375E+01 0.380E+01 -.633E-04 -.222E-04 -.167E-02 -.595E+02 -.328E+02 0.114E+03 0.663E+02 0.367E+02 -.116E+03 -.684E+01 -.388E+01 0.160E+01 0.227E-03 0.158E-03 -.224E-02 0.297E+02 0.253E+02 0.821E+02 -.318E+02 -.291E+02 -.859E+02 0.215E+01 0.375E+01 0.380E+01 -.633E-04 -.222E-04 -.167E-02 -.595E+02 -.328E+02 0.114E+03 0.663E+02 0.367E+02 -.116E+03 -.684E+01 -.388E+01 0.160E+01 0.227E-03 0.158E-03 -.224E-02 0.387E+01 -.199E+02 -.384E+02 -.510E+01 0.241E+02 0.327E+02 0.126E+01 -.416E+01 0.576E+01 -.349E-04 0.111E-03 -.763E-03 0.158E+02 0.635E+02 -.151E+03 -.162E+02 -.707E+02 0.149E+03 0.337E+00 0.728E+01 0.227E+01 -.366E-04 0.468E-03 0.851E-04 0.387E+01 -.199E+02 -.384E+02 -.510E+01 0.241E+02 0.327E+02 0.126E+01 -.416E+01 0.576E+01 -.349E-04 0.111E-03 -.763E-03 0.158E+02 0.635E+02 -.151E+03 -.162E+02 -.707E+02 0.149E+03 0.337E+00 0.728E+01 0.227E+01 -.366E-04 0.468E-03 0.851E-04 -.497E+02 0.133E+02 -.103E+03 0.560E+02 -.172E+02 0.102E+03 -.628E+01 0.394E+01 0.140E+01 -.174E-03 0.107E-03 -.311E-03 -.503E+02 -.187E+02 -.148E+03 0.565E+02 0.210E+02 0.145E+03 -.624E+01 -.234E+01 0.316E+01 -.281E-03 -.209E-03 -.131E-03 -.497E+02 0.133E+02 -.103E+03 0.560E+02 -.172E+02 0.102E+03 -.628E+01 0.394E+01 0.140E+01 -.174E-03 0.107E-03 -.311E-03 -.503E+02 -.187E+02 -.148E+03 0.565E+02 0.210E+02 0.145E+03 -.624E+01 -.234E+01 0.316E+01 -.281E-03 -.209E-03 -.131E-03 0.462E+02 0.147E+02 -.104E+03 -.521E+02 -.186E+02 0.102E+03 0.590E+01 0.392E+01 0.166E+01 -.203E-03 -.259E-04 -.782E-03 0.535E+02 -.198E+02 -.149E+03 -.600E+02 0.224E+02 0.146E+03 0.654E+01 -.259E+01 0.306E+01 -.340E-03 0.579E-04 -.657E-03 0.462E+02 0.147E+02 -.104E+03 -.521E+02 -.186E+02 0.102E+03 0.590E+01 0.392E+01 0.166E+01 -.203E-03 -.259E-04 -.782E-03 0.535E+02 -.198E+02 -.149E+03 -.600E+02 0.224E+02 0.146E+03 0.654E+01 -.259E+01 0.306E+01 -.340E-03 0.579E-04 -.657E-03 -.409E+01 -.137E+02 -.497E+02 0.521E+01 0.175E+02 0.446E+02 -.116E+01 -.383E+01 0.514E+01 0.737E-04 0.580E-04 -.425E-03 -.101E+02 0.661E+02 -.152E+03 0.995E+01 -.737E+02 0.150E+03 0.188E+00 0.749E+01 0.223E+01 -.334E-03 -.615E-03 -.695E-03 -.409E+01 -.137E+02 -.497E+02 0.521E+01 0.175E+02 0.446E+02 -.116E+01 -.383E+01 0.514E+01 0.737E-04 0.580E-04 -.425E-03 -.101E+02 0.661E+02 -.152E+03 0.995E+01 -.737E+02 0.150E+03 0.188E+00 0.749E+01 0.223E+01 -.334E-03 -.615E-03 -.695E-03 0.670E+02 -.461E+02 -.211E+03 -.738E+02 0.506E+02 0.213E+03 0.679E+01 -.453E+01 -.222E+01 -.163E-04 0.152E-03 0.765E-03 0.373E+02 0.115E+02 -.618E+01 -.438E+02 -.131E+02 0.232E+01 0.660E+01 0.169E+01 0.384E+01 -.130E-03 0.135E-03 -.659E-03 0.670E+02 -.461E+02 -.211E+03 -.738E+02 0.506E+02 0.213E+03 0.679E+01 -.453E+01 -.222E+01 -.163E-04 0.152E-03 0.765E-03 0.373E+02 0.115E+02 -.618E+01 -.438E+02 -.131E+02 0.232E+01 0.660E+01 0.169E+01 0.384E+01 -.130E-03 0.135E-03 -.659E-03 -.164E+02 0.540E+02 -.244E+03 0.180E+02 -.598E+02 0.250E+03 -.163E+01 0.585E+01 -.584E+01 0.276E-03 -.590E-04 0.103E-02 -.331E+02 0.219E+02 -.510E+01 0.394E+02 -.246E+02 0.118E+01 -.631E+01 0.267E+01 0.391E+01 0.174E-03 -.424E-04 -.893E-03 -.164E+02 0.540E+02 -.244E+03 0.180E+02 -.598E+02 0.250E+03 -.163E+01 0.585E+01 -.584E+01 0.276E-03 -.590E-04 0.103E-02 -.331E+02 0.219E+02 -.510E+01 0.394E+02 -.246E+02 0.118E+01 -.631E+01 0.267E+01 0.391E+01 0.174E-03 -.424E-04 -.893E-03 ----------------------------------------------------------------------------------------------- 0.145E+00 0.473E+02 0.147E+03 0.291E-12 0.128E-12 -.441E-11 -.128E+00 -.473E+02 -.147E+03 -.199E-01 -.329E-02 -.312E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26065 -0.10649 15.12141 0.025655 0.014983 -0.013009 3.34459 4.84380 15.12141 0.025655 0.014983 -0.013009 6.98737 9.12962 21.22423 -0.025229 -0.023233 -0.004115 3.38214 4.17932 21.22423 -0.025229 -0.023233 -0.004115 3.25836 8.19050 19.01675 0.020295 -0.027247 0.000179 3.79814 1.51178 12.62656 -0.033883 0.050457 0.063897 6.86359 3.24021 19.01675 0.020295 -0.027247 0.000179 0.19290 6.46207 12.62656 -0.033883 0.050457 0.063897 0.89648 2.45523 18.77359 -0.012485 -0.005727 -0.017988 6.29376 7.38469 12.30229 0.075864 0.006846 0.012369 4.50171 7.40553 18.77359 -0.012485 -0.005727 -0.017988 2.68852 2.43439 12.30229 0.075864 0.006846 0.012369 3.36862 8.75079 20.48002 -0.031572 0.007678 0.008476 3.89165 0.34866 11.78407 0.023049 -0.104027 -0.144457 6.97385 3.80049 20.48002 -0.031572 0.007678 0.008476 0.28641 5.29895 11.78407 0.023049 -0.104027 -0.144457 3.09979 9.32834 18.14007 -0.012103 0.010415 -0.039754 3.55557 0.99417 14.09759 0.013672 0.043847 0.055972 6.70503 4.37805 18.14007 -0.012103 0.010415 -0.039754 -0.04966 5.94447 14.09759 0.013672 0.043847 0.055972 2.10143 7.26552 18.99732 0.002390 0.047026 -0.051770 5.09556 2.28857 12.69724 -0.071176 0.008935 -0.021033 5.70667 2.31522 18.99732 0.002390 0.047026 -0.051770 1.49033 7.23887 12.69724 -0.071176 0.008935 -0.021033 1.10564 0.62336 16.53790 0.051997 -0.062574 0.001895 5.40535 8.78520 14.20991 -0.028885 0.049056 -0.010680 4.71088 5.57366 16.53790 0.051997 -0.062574 0.001895 1.80011 3.83490 14.20991 -0.028885 0.049056 -0.010680 1.83526 5.23636 16.63516 -0.021386 -0.096695 -0.016711 4.86416 4.60787 13.87144 -0.035559 -0.014428 0.025344 5.44050 0.28607 16.63516 -0.021386 -0.096695 -0.016711 1.25893 9.55817 13.87144 -0.035559 -0.014428 0.025344 0.52177 7.70854 15.87457 0.045983 0.028462 0.004085 6.69979 1.90857 14.62179 0.017336 0.001268 -0.008630 4.12700 2.75824 15.87457 0.045983 0.028462 0.004085 3.09456 6.85887 14.62179 0.017336 0.001268 -0.008630 1.29233 0.59242 20.64894 -0.035934 -0.012629 -0.058731 1.30252 7.89251 21.98176 0.017775 -0.018335 0.032194 4.89757 5.54272 20.64894 -0.035934 -0.012629 -0.058731 4.90775 2.94221 21.98176 0.017775 -0.018335 0.032194 1.79798 5.48223 20.79002 0.029765 0.026872 0.011905 1.87662 2.92230 22.01347 -0.081074 0.049464 -0.020971 5.40321 0.53193 20.79002 0.029765 0.026872 0.011905 5.48186 7.87259 22.01347 -0.081074 0.049464 -0.020971 3.48300 5.11454 23.14764 0.013093 -0.046588 0.018734 3.31083 3.33619 19.41605 0.020604 -0.017779 -0.053371 7.08824 0.16425 23.14764 0.013093 -0.046588 0.018734 6.91607 8.28648 19.41605 0.020604 -0.017779 -0.053371 0.90172 1.34993 17.15093 0.007557 0.034514 0.048145 5.73152 8.25941 13.36893 0.006194 -0.009809 0.006602 4.50696 6.30023 17.15093 0.007557 0.034514 0.048145 2.12629 3.30911 13.36893 0.006194 -0.009809 0.006602 1.82976 0.11049 16.94477 -0.017813 0.006938 0.002468 4.71291 9.43844 13.92353 0.020024 -0.020680 0.011991 5.43500 5.06079 16.94477 -0.017813 0.006938 0.002468 1.10767 4.48814 13.92353 0.020024 -0.020680 0.011991 1.10254 4.63133 16.41341 0.064398 0.024516 -0.010779 5.71618 5.13251 13.91296 0.000613 -0.014144 -0.016297 4.70777 9.58162 16.41341 0.064398 0.024516 -0.010779 2.11094 0.18222 13.91296 0.000613 -0.014144 -0.016297 1.43358 6.13247 16.49903 0.013462 0.009649 0.018471 4.96271 3.84416 13.22833 0.015556 0.026998 0.017923 5.03881 1.18217 16.49903 0.013462 0.009649 0.018471 1.35748 8.79445 13.22833 0.015556 0.026998 0.017923 1.40411 7.90400 15.47733 -0.039125 0.003833 -0.000168 6.09491 2.01752 13.78209 0.011326 -0.011044 0.019170 5.00934 2.95370 15.47733 -0.039125 0.003833 -0.000168 2.48968 6.96782 13.78209 0.011326 -0.011044 0.019170 0.16316 7.02855 15.16637 -0.020896 -0.000935 -0.029271 0.32562 2.38468 14.41427 -0.033598 -0.015743 0.017099 3.76839 2.07826 15.16637 -0.020896 -0.000935 -0.029271 3.93085 7.33497 14.41427 -0.033598 -0.015743 0.017099 1.12464 1.16946 19.84163 0.025943 0.028900 0.049326 1.26672 6.94788 21.67427 -0.021344 0.009638 -0.012286 4.72987 6.11976 19.84163 0.025943 0.028900 0.049326 4.87196 1.99759 21.67427 -0.021344 0.009638 -0.012286 2.11752 0.07201 20.45132 0.021953 0.005908 0.009886 2.14674 8.19948 21.54062 -0.047949 0.002710 0.025403 5.72276 5.02231 20.45132 0.021953 0.005908 0.009886 5.75197 3.24919 21.54062 -0.047949 0.002710 0.025403 0.98962 4.94081 20.55220 0.006233 0.019642 0.019055 1.03220 3.24997 21.60595 0.024514 -0.054384 0.017992 4.59486 -0.00949 20.55220 0.006233 0.019642 0.019055 4.63744 8.20027 21.60595 0.024514 -0.054384 0.017992 1.97152 6.08833 19.98620 -0.016575 0.014665 -0.005710 1.84854 1.97832 21.71780 0.044163 -0.082813 -0.025596 5.57676 1.13803 19.98620 -0.016575 0.014665 -0.005710 5.45378 6.92862 21.71780 0.044163 -0.082813 -0.025596 2.69709 5.61561 23.42345 -0.011270 0.029737 0.024432 2.48054 3.11409 18.92747 0.032158 0.034045 0.012515 6.30232 0.66531 23.42345 -0.011270 0.029737 0.024432 6.08578 8.06439 18.92747 0.032158 0.034045 0.012515 0.03988 -0.50458 23.83638 -0.014376 0.026955 -0.002195 0.49048 7.94671 18.92146 -0.039339 0.014857 0.027996 3.64511 4.44572 23.83638 -0.014376 0.026955 -0.002195 4.09571 2.99642 18.92146 -0.039339 0.014857 0.027996 ----------------------------------------------------------------------------------- total drift: -0.003160 -0.000621 -0.009698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7384187989 eV energy without entropy= -504.7384187968 energy(sigma->0) = -504.73841880 d Force = 0.1841584E-02[-0.634E-04, 0.375E-02] d Energy = 0.1822231E-02 0.194E-04 d Force = 0.3524081E+01[ 0.355E+01, 0.350E+01] d Ewald = 0.3524100E+01-0.195E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1351352E-02 (-0.9775096E-01) number of electron 319.9999987 magnetization augmentation part 24.2909054 magnetization free energy = -0.499423754274E+03 energy without entropy= -0.499423754271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1784829E-02 (-0.2075495E-02) number of electron 319.9999987 magnetization augmentation part 24.2926624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 free energy = -0.499425539103E+03 energy without entropy= -0.499425539102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1611188E-03 (-0.4640593E-04) number of electron 319.9999987 magnetization augmentation part 24.2920128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 0.9884 1.9861 free energy = -0.499425377985E+03 energy without entropy= -0.499425377983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1866363E-04 (-0.3307729E-04) number of electron 319.9999987 magnetization augmentation part 24.2919137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.1893 0.9154 0.9154 free energy = -0.499425359321E+03 energy without entropy= -0.499425359320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9963878E-06 (-0.5226273E-05) number of electron 319.9999987 magnetization augmentation part 24.2919137 magnetization free energy = -0.499425360317E+03 energy without entropy= -0.499425360316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6617 2 -41.6617 3 -44.5926 4 -44.5926 5-100.1137 6 -96.0277 7-100.1137 8 -96.0277 9 -79.8831 10 -75.6939 11 -79.8831 12 -75.6939 13 -80.2121 14 -75.2873 15 -80.2121 16 -75.2873 17 -79.4432 18 -76.1623 19 -79.4432 20 -76.1623 21 -79.7927 22 -75.9485 23 -79.7927 24 -75.9485 25 -78.5884 26 -77.0868 27 -78.5884 28 -77.0868 29 -78.3672 30 -76.6526 31 -78.3672 32 -76.6526 33 -77.5450 34 -77.2574 35 -77.5450 36 -77.2574 37 -80.7890 38 -80.7319 39 -80.7890 40 -80.7319 41 -80.6768 42 -80.5900 43 -80.6768 44 -80.5900 45 -81.6532 46 -79.9111 47 -81.6532 48 -79.9111 49 -42.5179 50 -39.3829 51 -42.5179 52 -39.3829 53 -42.3902 54 -40.4839 55 -42.3902 56 -40.4839 57 -42.3021 58 -39.8454 59 -42.3021 60 -39.8454 61 -41.7270 62 -39.7565 63 -41.7270 64 -39.7565 65 -41.3615 66 -39.7118 67 -41.3615 68 -39.7118 69 -39.9728 70 -40.9618 71 -39.9728 72 -40.9618 73 -43.7936 74 -44.1919 75 -43.7936 76 -44.1919 77 -44.1656 78 -44.0896 79 -44.1656 80 -44.0896 81 -43.9959 82 -44.1494 83 -43.9959 84 -44.1494 85 -43.4457 86 -44.0685 87 -43.4457 88 -44.0685 89 -45.5193 90 -43.2763 91 -45.5193 92 -43.2763 93 -45.4669 94 -43.2646 95 -45.4669 96 -43.2646 E-fermi : -1.7199 XC(G=0): -4.2411 alpha+bet : -3.1374 Fermi energy: -1.7199170412 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5672 2.00000 2 -28.5492 2.00000 3 -26.3677 2.00000 4 -26.3583 2.00000 5 -25.7250 2.00000 6 -25.6264 2.00000 7 -25.5340 2.00000 8 -25.4485 2.00000 9 -25.4391 2.00000 10 -25.2091 2.00000 11 -25.0777 2.00000 12 -25.0366 2.00000 13 -24.6464 2.00000 14 -24.6329 2.00000 15 -24.4322 2.00000 16 -24.4159 2.00000 17 -24.4102 2.00000 18 -24.3875 2.00000 19 -24.3477 2.00000 20 -24.3447 2.00000 21 -24.1800 2.00000 22 -24.0724 2.00000 23 -23.3465 2.00000 24 -23.3262 2.00000 25 -23.0972 2.00000 26 -23.0966 2.00000 27 -22.1466 2.00000 28 -22.1463 2.00000 29 -21.8077 2.00000 30 -21.7998 2.00000 31 -21.6086 2.00000 32 -21.5285 2.00000 33 -21.3057 2.00000 34 -21.1921 2.00000 35 -20.3728 2.00000 36 -20.3087 2.00000 37 -20.2924 2.00000 38 -20.2582 2.00000 39 -20.0859 2.00000 40 -20.0172 2.00000 41 -14.8832 2.00000 42 -14.4832 2.00000 43 -14.2133 2.00000 44 -14.1896 2.00000 45 -13.8877 2.00000 46 -13.7608 2.00000 47 -13.4888 2.00000 48 -13.1463 2.00000 49 -12.9700 2.00000 50 -12.8820 2.00000 51 -12.8748 2.00000 52 -12.8303 2.00000 53 -12.6053 2.00000 54 -12.5609 2.00000 55 -12.1036 2.00000 56 -11.8935 2.00000 57 -11.7769 2.00000 58 -11.6486 2.00000 59 -11.5900 2.00000 60 -11.3356 2.00000 61 -11.2801 2.00000 62 -11.2400 2.00000 63 -11.0088 2.00000 64 -10.8328 2.00000 65 -10.8023 2.00000 66 -10.7737 2.00000 67 -10.6957 2.00000 68 -10.6795 2.00000 69 -10.6256 2.00000 70 -10.4911 2.00000 71 -10.4359 2.00000 72 -10.2222 2.00000 73 -10.1514 2.00000 74 -10.0497 2.00000 75 -10.0360 2.00000 76 -10.0279 2.00000 77 -9.9790 2.00000 78 -9.7683 2.00000 79 -9.7659 2.00000 80 -9.7575 2.00000 81 -9.7263 2.00000 82 -9.6160 2.00000 83 -9.6130 2.00000 84 -9.4848 2.00000 85 -9.1711 2.00000 86 -8.9026 2.00000 87 -8.7224 2.00000 88 -8.7180 2.00000 89 -8.5202 2.00000 90 -8.5052 2.00000 91 -8.5045 2.00000 92 -8.3851 2.00000 93 -8.3808 2.00000 94 -8.3527 2.00000 95 -8.2174 2.00000 96 -8.1509 2.00000 97 -8.1121 2.00000 98 -8.0630 2.00000 99 -7.9914 2.00000 100 -7.9806 2.00000 101 -7.9173 2.00000 102 -7.9143 2.00000 103 -7.8933 2.00000 104 -7.8657 2.00000 105 -7.8159 2.00000 106 -7.8010 2.00000 107 -7.7770 2.00000 108 -7.7508 2.00000 109 -7.7495 2.00000 110 -7.5446 2.00000 111 -7.5186 2.00000 112 -7.4642 2.00000 113 -7.4633 2.00000 114 -7.3226 2.00000 115 -7.1254 2.00000 116 -6.9296 2.00000 117 -6.7956 2.00000 118 -6.7655 2.00000 119 -6.7550 2.00000 120 -6.7198 2.00000 121 -6.7011 2.00000 122 -6.6979 2.00000 123 -6.4792 2.00000 124 -6.4605 2.00000 125 -6.3553 2.00000 126 -6.3277 2.00000 127 -6.2555 2.00000 128 -6.2478 2.00000 129 -6.2055 2.00000 130 -6.0598 2.00000 131 -6.0373 2.00000 132 -6.0055 2.00000 133 -5.4209 2.00000 134 -5.3262 2.00000 135 -5.3036 2.00000 136 -5.1942 2.00000 137 -5.0104 2.00000 138 -4.9568 2.00000 139 -4.8281 2.00000 140 -4.7420 2.00000 141 -4.4975 2.00000 142 -4.4857 2.00000 143 -4.4134 2.00000 144 -4.2764 2.00000 145 -4.2685 2.00000 146 -4.1429 2.00000 147 -3.9248 2.00000 148 -3.8962 2.00000 149 -3.8133 2.00000 150 -3.7918 2.00000 151 -3.7048 2.00000 152 -3.6681 2.00000 153 -3.5631 2.00000 154 -3.4225 2.00000 155 -2.4598 2.00000 156 -2.4032 2.00000 157 -2.2356 2.00000 158 -2.1365 2.00000 159 -1.9493 2.00000 160 -1.9233 2.00000 161 -1.5199 0.00000 162 -0.3253 0.00000 163 -0.0050 0.00000 164 0.3654 0.00000 165 1.0613 0.00000 166 1.2265 0.00000 167 1.4766 0.00000 168 1.8537 0.00000 169 1.9541 0.00000 170 1.9742 0.00000 171 1.9757 0.00000 172 2.1902 0.00000 173 2.4417 0.00000 174 2.5325 0.00000 175 2.6603 0.00000 176 2.7436 0.00000 177 2.8296 0.00000 178 2.9463 0.00000 179 2.9689 0.00000 180 2.9778 0.00000 181 2.9959 0.00000 182 3.1458 0.00000 183 3.1623 0.00000 184 3.2520 0.00000 185 3.3096 0.00000 186 3.4744 0.00000 187 3.5532 0.00000 188 3.7493 0.00000 189 3.7607 0.00000 190 3.7753 0.00000 191 3.7877 0.00000 192 3.9396 0.00000 193 4.1064 0.00000 194 4.1342 0.00000 195 4.1527 0.00000 196 4.2072 0.00000 197 4.2959 0.00000 198 4.4616 0.00000 199 4.5117 0.00000 200 4.6541 0.00000 201 4.7070 0.00000 202 4.8826 0.00000 203 4.9585 0.00000 204 5.0279 0.00000 205 5.1770 0.00000 206 5.2284 0.00000 207 5.2696 0.00000 208 5.2862 0.00000 209 5.2908 0.00000 210 5.3648 0.00000 211 5.4625 0.00000 212 5.4835 0.00000 213 5.5261 0.00000 214 5.5864 0.00000 215 5.6441 0.00000 216 5.6656 0.00000 217 5.7541 0.00000 218 5.7791 0.00000 219 5.8189 0.00000 220 5.8802 0.00000 221 5.9013 0.00000 222 5.9623 0.00000 223 5.9681 0.00000 224 6.0597 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5605 2.00000 2 -28.5515 2.00000 3 -26.3649 2.00000 4 -26.3602 2.00000 5 -25.7066 2.00000 6 -25.6600 2.00000 7 -25.5076 2.00000 8 -25.4675 2.00000 9 -25.3932 2.00000 10 -25.2787 2.00000 11 -25.0727 2.00000 12 -25.0531 2.00000 13 -24.7004 2.00000 14 -24.6849 2.00000 15 -24.4622 2.00000 16 -24.4465 2.00000 17 -24.4258 2.00000 18 -24.4148 2.00000 19 -24.2401 2.00000 20 -24.2034 2.00000 21 -24.1560 2.00000 22 -24.0735 2.00000 23 -23.3419 2.00000 24 -23.3316 2.00000 25 -23.0978 2.00000 26 -23.0975 2.00000 27 -22.1432 2.00000 28 -22.1430 2.00000 29 -21.8386 2.00000 30 -21.8379 2.00000 31 -21.5626 2.00000 32 -21.5220 2.00000 33 -21.2676 2.00000 34 -21.2142 2.00000 35 -20.3549 2.00000 36 -20.3169 2.00000 37 -20.2943 2.00000 38 -20.2831 2.00000 39 -20.0637 2.00000 40 -20.0293 2.00000 41 -14.8616 2.00000 42 -14.6854 2.00000 43 -14.2079 2.00000 44 -14.1956 2.00000 45 -13.8923 2.00000 46 -13.8124 2.00000 47 -13.3433 2.00000 48 -13.3031 2.00000 49 -13.1164 2.00000 50 -13.0391 2.00000 51 -12.7836 2.00000 52 -12.7581 2.00000 53 -12.5840 2.00000 54 -12.5094 2.00000 55 -12.0120 2.00000 56 -11.9550 2.00000 57 -11.6067 2.00000 58 -11.5230 2.00000 59 -11.5003 2.00000 60 -11.3040 2.00000 61 -11.2394 2.00000 62 -11.2243 2.00000 63 -10.9756 2.00000 64 -10.8409 2.00000 65 -10.8357 2.00000 66 -10.7802 2.00000 67 -10.7122 2.00000 68 -10.6595 2.00000 69 -10.6171 2.00000 70 -10.5213 2.00000 71 -10.2987 2.00000 72 -10.2187 2.00000 73 -10.1091 2.00000 74 -10.0649 2.00000 75 -10.0300 2.00000 76 -9.9924 2.00000 77 -9.9695 2.00000 78 -9.9677 2.00000 79 -9.7626 2.00000 80 -9.7462 2.00000 81 -9.7006 2.00000 82 -9.5963 2.00000 83 -9.5590 2.00000 84 -9.4570 2.00000 85 -9.1199 2.00000 86 -8.8965 2.00000 87 -8.8247 2.00000 88 -8.7433 2.00000 89 -8.5837 2.00000 90 -8.5660 2.00000 91 -8.4086 2.00000 92 -8.3887 2.00000 93 -8.3455 2.00000 94 -8.3104 2.00000 95 -8.2228 2.00000 96 -8.1401 2.00000 97 -8.0910 2.00000 98 -8.0904 2.00000 99 -8.0531 2.00000 100 -8.0519 2.00000 101 -8.0322 2.00000 102 -7.9836 2.00000 103 -7.9462 2.00000 104 -7.8488 2.00000 105 -7.8293 2.00000 106 -7.7885 2.00000 107 -7.7300 2.00000 108 -7.6983 2.00000 109 -7.6536 2.00000 110 -7.5264 2.00000 111 -7.5168 2.00000 112 -7.5027 2.00000 113 -7.4532 2.00000 114 -7.4525 2.00000 115 -7.0672 2.00000 116 -7.0206 2.00000 117 -6.8236 2.00000 118 -6.8116 2.00000 119 -6.7449 2.00000 120 -6.7280 2.00000 121 -6.6733 2.00000 122 -6.6143 2.00000 123 -6.4263 2.00000 124 -6.3944 2.00000 125 -6.3520 2.00000 126 -6.3474 2.00000 127 -6.2820 2.00000 128 -6.2302 2.00000 129 -6.2045 2.00000 130 -6.1651 2.00000 131 -6.1213 2.00000 132 -6.0921 2.00000 133 -5.4009 2.00000 134 -5.3597 2.00000 135 -5.3016 2.00000 136 -5.2150 2.00000 137 -4.9906 2.00000 138 -4.9574 2.00000 139 -4.8119 2.00000 140 -4.7772 2.00000 141 -4.4956 2.00000 142 -4.4850 2.00000 143 -4.3617 2.00000 144 -4.3073 2.00000 145 -4.2708 2.00000 146 -4.2193 2.00000 147 -3.9397 2.00000 148 -3.9329 2.00000 149 -3.7768 2.00000 150 -3.7691 2.00000 151 -3.7019 2.00000 152 -3.6931 2.00000 153 -3.5166 2.00000 154 -3.4474 2.00000 155 -2.4316 2.00000 156 -2.4052 2.00000 157 -2.2073 2.00000 158 -2.1583 2.00000 159 -1.9498 2.00000 160 -1.9375 2.00000 161 -1.1686 0.00000 162 -0.4485 0.00000 163 0.3390 0.00000 164 0.3854 0.00000 165 0.7872 0.00000 166 1.1214 0.00000 167 1.5596 0.00000 168 1.5914 0.00000 169 1.7512 0.00000 170 1.8643 0.00000 171 2.1857 0.00000 172 2.3286 0.00000 173 2.4419 0.00000 174 2.4610 0.00000 175 2.5778 0.00000 176 2.7052 0.00000 177 2.7561 0.00000 178 2.9020 0.00000 179 3.0233 0.00000 180 3.0673 0.00000 181 3.1163 0.00000 182 3.1284 0.00000 183 3.2857 0.00000 184 3.3351 0.00000 185 3.3620 0.00000 186 3.4637 0.00000 187 3.5007 0.00000 188 3.7259 0.00000 189 3.7341 0.00000 190 3.8291 0.00000 191 3.8902 0.00000 192 4.0440 0.00000 193 4.1540 0.00000 194 4.2053 0.00000 195 4.2636 0.00000 196 4.3536 0.00000 197 4.4931 0.00000 198 4.5099 0.00000 199 4.6105 0.00000 200 4.6423 0.00000 201 4.8045 0.00000 202 4.8081 0.00000 203 4.9027 0.00000 204 4.9689 0.00000 205 5.0038 0.00000 206 5.1086 0.00000 207 5.1657 0.00000 208 5.1932 0.00000 209 5.3011 0.00000 210 5.4105 0.00000 211 5.4141 0.00000 212 5.5173 0.00000 213 5.5215 0.00000 214 5.5524 0.00000 215 5.6597 0.00000 216 5.6698 0.00000 217 5.7492 0.00000 218 5.7904 0.00000 219 5.8083 0.00000 220 5.8386 0.00000 221 5.9086 0.00000 222 5.9163 0.00000 223 6.0296 0.00000 224 6.0354 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5582 2.00000 2 -28.5582 2.00000 3 -26.3629 2.00000 4 -26.3629 2.00000 5 -25.6705 2.00000 6 -25.6705 2.00000 7 -25.5517 2.00000 8 -25.5517 2.00000 9 -25.2365 2.00000 10 -25.2365 2.00000 11 -25.0958 2.00000 12 -25.0958 2.00000 13 -24.6372 2.00000 14 -24.6372 2.00000 15 -24.4213 2.00000 16 -24.4213 2.00000 17 -24.4014 2.00000 18 -24.4014 2.00000 19 -24.3471 2.00000 20 -24.3471 2.00000 21 -24.1216 2.00000 22 -24.1216 2.00000 23 -23.3367 2.00000 24 -23.3367 2.00000 25 -23.0971 2.00000 26 -23.0971 2.00000 27 -22.1465 2.00000 28 -22.1465 2.00000 29 -21.8052 2.00000 30 -21.8052 2.00000 31 -21.5663 2.00000 32 -21.5663 2.00000 33 -21.2533 2.00000 34 -21.2533 2.00000 35 -20.3370 2.00000 36 -20.3370 2.00000 37 -20.2739 2.00000 38 -20.2739 2.00000 39 -20.0529 2.00000 40 -20.0529 2.00000 41 -14.7356 2.00000 42 -14.7356 2.00000 43 -14.2022 2.00000 44 -14.2022 2.00000 45 -13.6508 2.00000 46 -13.6508 2.00000 47 -13.4550 2.00000 48 -13.4550 2.00000 49 -12.9162 2.00000 50 -12.9162 2.00000 51 -12.8630 2.00000 52 -12.8630 2.00000 53 -12.6256 2.00000 54 -12.6256 2.00000 55 -11.9436 2.00000 56 -11.9436 2.00000 57 -11.6452 2.00000 58 -11.6452 2.00000 59 -11.5122 2.00000 60 -11.5122 2.00000 61 -11.2752 2.00000 62 -11.2752 2.00000 63 -10.9015 2.00000 64 -10.9015 2.00000 65 -10.7829 2.00000 66 -10.7829 2.00000 67 -10.7400 2.00000 68 -10.7400 2.00000 69 -10.6123 2.00000 70 -10.6123 2.00000 71 -10.2883 2.00000 72 -10.2883 2.00000 73 -10.0809 2.00000 74 -10.0809 2.00000 75 -10.0206 2.00000 76 -10.0206 2.00000 77 -9.8408 2.00000 78 -9.8408 2.00000 79 -9.7493 2.00000 80 -9.7493 2.00000 81 -9.7009 2.00000 82 -9.7009 2.00000 83 -9.5731 2.00000 84 -9.5731 2.00000 85 -8.9864 2.00000 86 -8.9864 2.00000 87 -8.7240 2.00000 88 -8.7240 2.00000 89 -8.5305 2.00000 90 -8.5305 2.00000 91 -8.4669 2.00000 92 -8.4669 2.00000 93 -8.3598 2.00000 94 -8.3598 2.00000 95 -8.1684 2.00000 96 -8.1684 2.00000 97 -8.0829 2.00000 98 -8.0829 2.00000 99 -8.0327 2.00000 100 -8.0327 2.00000 101 -7.9614 2.00000 102 -7.9614 2.00000 103 -7.8540 2.00000 104 -7.8540 2.00000 105 -7.7743 2.00000 106 -7.7743 2.00000 107 -7.7470 2.00000 108 -7.7470 2.00000 109 -7.5620 2.00000 110 -7.5620 2.00000 111 -7.4988 2.00000 112 -7.4988 2.00000 113 -7.4475 2.00000 114 -7.4475 2.00000 115 -7.0814 2.00000 116 -7.0814 2.00000 117 -6.8477 2.00000 118 -6.8477 2.00000 119 -6.7292 2.00000 120 -6.7292 2.00000 121 -6.6692 2.00000 122 -6.6692 2.00000 123 -6.4226 2.00000 124 -6.4226 2.00000 125 -6.3294 2.00000 126 -6.3294 2.00000 127 -6.2341 2.00000 128 -6.2341 2.00000 129 -6.1470 2.00000 130 -6.1470 2.00000 131 -6.0402 2.00000 132 -6.0402 2.00000 133 -5.3516 2.00000 134 -5.3516 2.00000 135 -5.2366 2.00000 136 -5.2366 2.00000 137 -4.9975 2.00000 138 -4.9975 2.00000 139 -4.7828 2.00000 140 -4.7828 2.00000 141 -4.4788 2.00000 142 -4.4788 2.00000 143 -4.3190 2.00000 144 -4.3190 2.00000 145 -4.2540 2.00000 146 -4.2540 2.00000 147 -3.9283 2.00000 148 -3.9283 2.00000 149 -3.7713 2.00000 150 -3.7713 2.00000 151 -3.7156 2.00000 152 -3.7156 2.00000 153 -3.4849 2.00000 154 -3.4849 2.00000 155 -2.4234 2.00000 156 -2.4234 2.00000 157 -2.1855 2.00000 158 -2.1855 2.00000 159 -1.9421 2.00000 160 -1.9421 2.00000 161 -1.1009 0.00000 162 -1.1009 0.00000 163 0.4127 0.00000 164 0.4127 0.00000 165 1.2204 0.00000 166 1.2204 0.00000 167 1.5861 0.00000 168 1.5861 0.00000 169 1.8592 0.00000 170 1.8592 0.00000 171 2.1262 0.00000 172 2.1262 0.00000 173 2.4491 0.00000 174 2.4491 0.00000 175 2.6407 0.00000 176 2.6407 0.00000 177 2.8812 0.00000 178 2.8812 0.00000 179 3.0133 0.00000 180 3.0133 0.00000 181 3.0857 0.00000 182 3.0857 0.00000 183 3.2170 0.00000 184 3.2170 0.00000 185 3.3942 0.00000 186 3.3942 0.00000 187 3.5799 0.00000 188 3.5799 0.00000 189 3.7812 0.00000 190 3.7812 0.00000 191 3.9381 0.00000 192 3.9381 0.00000 193 4.2612 0.00000 194 4.2612 0.00000 195 4.4183 0.00000 196 4.4183 0.00000 197 4.4944 0.00000 198 4.4944 0.00000 199 4.5840 0.00000 200 4.5840 0.00000 201 4.7694 0.00000 202 4.7694 0.00000 203 4.9475 0.00000 204 4.9475 0.00000 205 4.9955 0.00000 206 4.9955 0.00000 207 5.1558 0.00000 208 5.1558 0.00000 209 5.1896 0.00000 210 5.1896 0.00000 211 5.4201 0.00000 212 5.4201 0.00000 213 5.5444 0.00000 214 5.5444 0.00000 215 5.6018 0.00000 216 5.6018 0.00000 217 5.6636 0.00000 218 5.6636 0.00000 219 5.8017 0.00000 220 5.8017 0.00000 221 5.9018 0.00000 222 5.9018 0.00000 223 5.9482 0.00000 224 5.9482 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5560 2.00000 2 -28.5560 2.00000 3 -26.3635 2.00000 4 -26.3615 2.00000 5 -25.6649 2.00000 6 -25.6468 2.00000 7 -25.5786 2.00000 8 -25.5694 2.00000 9 -25.2255 2.00000 10 -25.2250 2.00000 11 -25.1255 2.00000 12 -25.0978 2.00000 13 -24.7043 2.00000 14 -24.7007 2.00000 15 -24.4589 2.00000 16 -24.4445 2.00000 17 -24.4207 2.00000 18 -24.4199 2.00000 19 -24.2273 2.00000 20 -24.2228 2.00000 21 -24.1125 2.00000 22 -24.1020 2.00000 23 -23.3429 2.00000 24 -23.3303 2.00000 25 -23.0987 2.00000 26 -23.0972 2.00000 27 -22.1453 2.00000 28 -22.1410 2.00000 29 -21.8467 2.00000 30 -21.8356 2.00000 31 -21.5496 2.00000 32 -21.5207 2.00000 33 -21.2712 2.00000 34 -21.2191 2.00000 35 -20.3549 2.00000 36 -20.3218 2.00000 37 -20.2896 2.00000 38 -20.2832 2.00000 39 -20.0686 2.00000 40 -20.0239 2.00000 41 -14.8264 2.00000 42 -14.7544 2.00000 43 -14.2120 2.00000 44 -14.1929 2.00000 45 -13.7737 2.00000 46 -13.7384 2.00000 47 -13.4361 2.00000 48 -13.3937 2.00000 49 -13.1104 2.00000 50 -13.0694 2.00000 51 -12.8212 2.00000 52 -12.7356 2.00000 53 -12.5601 2.00000 54 -12.5548 2.00000 55 -11.8914 2.00000 56 -11.8020 2.00000 57 -11.6986 2.00000 58 -11.6489 2.00000 59 -11.4520 2.00000 60 -11.3202 2.00000 61 -11.3139 2.00000 62 -11.1257 2.00000 63 -10.9913 2.00000 64 -10.8745 2.00000 65 -10.8098 2.00000 66 -10.7946 2.00000 67 -10.7303 2.00000 68 -10.6734 2.00000 69 -10.6473 2.00000 70 -10.4843 2.00000 71 -10.2455 2.00000 72 -10.2230 2.00000 73 -10.0801 2.00000 74 -10.0746 2.00000 75 -10.0277 2.00000 76 -9.9861 2.00000 77 -9.9770 2.00000 78 -9.9399 2.00000 79 -9.7324 2.00000 80 -9.7032 2.00000 81 -9.6840 2.00000 82 -9.6724 2.00000 83 -9.5528 2.00000 84 -9.5292 2.00000 85 -9.0602 2.00000 86 -9.0184 2.00000 87 -8.7984 2.00000 88 -8.7609 2.00000 89 -8.6294 2.00000 90 -8.5661 2.00000 91 -8.4195 2.00000 92 -8.4007 2.00000 93 -8.3129 2.00000 94 -8.3112 2.00000 95 -8.1859 2.00000 96 -8.1805 2.00000 97 -8.1168 2.00000 98 -8.1166 2.00000 99 -8.0499 2.00000 100 -8.0372 2.00000 101 -7.9947 2.00000 102 -7.9881 2.00000 103 -7.8871 2.00000 104 -7.8749 2.00000 105 -7.7871 2.00000 106 -7.7675 2.00000 107 -7.6770 2.00000 108 -7.6645 2.00000 109 -7.5768 2.00000 110 -7.5740 2.00000 111 -7.5493 2.00000 112 -7.4840 2.00000 113 -7.4527 2.00000 114 -7.4053 2.00000 115 -7.1708 2.00000 116 -7.0196 2.00000 117 -6.9707 2.00000 118 -6.7697 2.00000 119 -6.7497 2.00000 120 -6.6965 2.00000 121 -6.6606 2.00000 122 -6.6447 2.00000 123 -6.4436 2.00000 124 -6.4165 2.00000 125 -6.3753 2.00000 126 -6.2701 2.00000 127 -6.2658 2.00000 128 -6.2419 2.00000 129 -6.2065 2.00000 130 -6.1636 2.00000 131 -6.1070 2.00000 132 -6.0988 2.00000 133 -5.4131 2.00000 134 -5.3430 2.00000 135 -5.3032 2.00000 136 -5.1871 2.00000 137 -5.0023 2.00000 138 -4.9268 2.00000 139 -4.8204 2.00000 140 -4.8169 2.00000 141 -4.5297 2.00000 142 -4.4159 2.00000 143 -4.3735 2.00000 144 -4.3277 2.00000 145 -4.2513 2.00000 146 -4.2249 2.00000 147 -3.9404 2.00000 148 -3.9251 2.00000 149 -3.8212 2.00000 150 -3.7376 2.00000 151 -3.7124 2.00000 152 -3.7083 2.00000 153 -3.4964 2.00000 154 -3.4454 2.00000 155 -2.4413 2.00000 156 -2.4034 2.00000 157 -2.2168 2.00000 158 -2.1447 2.00000 159 -1.9505 2.00000 160 -1.9322 2.00000 161 -0.9041 0.00000 162 -0.7490 0.00000 163 0.2089 0.00000 164 0.3064 0.00000 165 0.9076 0.00000 166 1.0778 0.00000 167 1.5685 0.00000 168 1.6750 0.00000 169 2.0310 0.00000 170 2.0727 0.00000 171 2.0887 0.00000 172 2.2544 0.00000 173 2.4796 0.00000 174 2.5310 0.00000 175 2.6043 0.00000 176 2.6646 0.00000 177 2.8409 0.00000 178 2.8777 0.00000 179 2.9635 0.00000 180 3.1046 0.00000 181 3.1274 0.00000 182 3.1438 0.00000 183 3.2082 0.00000 184 3.2386 0.00000 185 3.3216 0.00000 186 3.3895 0.00000 187 3.6135 0.00000 188 3.6294 0.00000 189 3.6964 0.00000 190 3.7422 0.00000 191 3.8640 0.00000 192 3.8914 0.00000 193 4.1709 0.00000 194 4.1766 0.00000 195 4.3283 0.00000 196 4.3926 0.00000 197 4.4759 0.00000 198 4.4832 0.00000 199 4.6616 0.00000 200 4.6834 0.00000 201 4.7984 0.00000 202 4.8421 0.00000 203 4.8575 0.00000 204 4.9702 0.00000 205 5.0110 0.00000 206 5.0146 0.00000 207 5.0635 0.00000 208 5.2132 0.00000 209 5.2597 0.00000 210 5.3673 0.00000 211 5.3911 0.00000 212 5.5013 0.00000 213 5.5784 0.00000 214 5.6035 0.00000 215 5.6488 0.00000 216 5.6593 0.00000 217 5.6876 0.00000 218 5.7248 0.00000 219 5.7728 0.00000 220 5.8222 0.00000 221 5.8696 0.00000 222 5.8848 0.00000 223 5.9410 0.00000 224 6.0138 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.010 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.045 0.015 -0.003 0.005 -0.003 0.010 0.021 -0.013 -0.015 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.015 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.015 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289194 Edisp (eV): -5.31644 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.69183 79015.20837-85582.94999 -366.99558 358.77010 310.88100 Hartree 83429.42409 83744.61070-77799.23727 -183.27360 180.87059 184.38510 E(xc) -1470.57598 -1470.21346 -1473.93960 -0.87598 0.88566 0.83186 Local ************************159011.98850 515.31471 -507.64875 -471.42024 n-local -842.72440 -835.53587 -856.90776 -3.10679 0.84499 1.00698 augment 206.47331 209.16697 220.30390 2.24599 -2.08500 -1.44046 Kinetic 6058.52128 6084.73143 6271.49208 37.18537 -31.56577 -25.21167 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71703 -6.40753 -5.80392 0.07575 -0.19488 0.01706 ------------------------------------------------------------------------------------- Total 2.79875 1.19254 -2.31542 0.56988 -0.12306 -0.95038 in kB 2.41589 1.02940 -1.99867 0.49192 -0.10623 -0.82037 external pressure = 0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.400E+01 0.299E+01 0.145E+03 -.342E+01 -.241E+01 -.146E+03 -.562E+00 -.587E+00 0.153E+01 0.343E-03 -.117E-03 -.356E-02 0.400E+01 0.299E+01 0.145E+03 -.342E+01 -.241E+01 -.146E+03 -.562E+00 -.587E+00 0.153E+01 0.343E-03 -.117E-03 -.356E-02 -.563E+00 0.730E+00 -.278E+03 0.305E+00 -.133E+01 0.277E+03 0.236E+00 0.590E+00 0.104E+01 0.349E-03 0.138E-03 -.701E-05 -.563E+00 0.730E+00 -.278E+03 0.305E+00 -.133E+01 0.277E+03 0.236E+00 0.590E+00 0.104E+01 0.349E-03 0.138E-03 -.701E-05 -.102E+02 -.788E+01 -.287E+03 0.869E+01 0.932E+01 0.281E+03 0.154E+01 -.142E+01 0.582E+01 -.822E-04 -.706E-03 -.201E-04 0.418E+01 0.692E+00 0.991E+03 -.545E+01 -.377E+01 -.998E+03 0.124E+01 0.300E+01 0.611E+01 -.331E-04 0.276E-02 -.448E-02 -.102E+02 -.788E+01 -.287E+03 0.869E+01 0.932E+01 0.281E+03 0.154E+01 -.142E+01 0.582E+01 -.822E-04 -.706E-03 -.201E-04 0.418E+01 0.692E+00 0.991E+03 -.545E+01 -.377E+01 -.998E+03 0.124E+01 0.300E+01 0.611E+01 -.331E-04 0.276E-02 -.448E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.219E+02 0.106E+02 0.141E-02 0.372E-03 0.891E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.188E+02 -.161E-02 0.725E-03 -.647E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.158E+03 -.353E+02 0.219E+02 0.106E+02 0.141E-02 0.372E-03 0.891E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.188E+02 -.161E-02 0.725E-03 -.647E-02 -.181E+02 -.908E+02 -.855E+03 0.205E+02 0.102E+03 0.885E+03 -.244E+01 -.111E+02 -.304E+02 0.878E-03 -.143E-02 0.292E-02 -.169E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.329E+01 0.425E+02 0.325E+02 0.126E-03 -.104E-01 -.961E-02 -.181E+02 -.908E+02 -.855E+03 0.205E+02 0.102E+03 0.885E+03 -.244E+01 -.111E+02 -.304E+02 0.878E-03 -.143E-02 0.292E-02 -.169E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.329E+01 0.425E+02 0.325E+02 0.126E-03 -.104E-01 -.961E-02 0.130E+02 -.201E+03 0.370E+02 -.165E+02 0.242E+03 -.678E+02 0.350E+01 -.406E+02 0.308E+02 0.448E-03 0.152E-02 -.212E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.498E+01 0.135E+02 -.292E+02 -.269E-02 -.294E-02 -.129E-02 0.130E+02 -.201E+03 0.370E+02 -.165E+02 0.242E+03 -.678E+02 0.350E+01 -.406E+02 0.308E+02 0.448E-03 0.152E-02 -.212E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.498E+01 0.135E+02 -.292E+02 -.269E-02 -.294E-02 -.129E-02 0.175E+03 0.145E+03 -.246E+03 -.209E+03 -.172E+03 0.239E+03 0.343E+02 0.269E+02 0.704E+01 0.252E-02 0.236E-02 -.167E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.723E+01 0.100E-02 0.185E-02 -.449E-02 0.175E+03 0.145E+03 -.246E+03 -.209E+03 -.172E+03 0.239E+03 0.343E+02 0.269E+02 0.704E+01 0.252E-02 0.236E-02 -.167E-02 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.723E+01 0.100E-02 0.185E-02 -.449E-02 -.710E+01 -.138E+02 0.197E+03 -.748E+01 0.815E+01 -.233E+03 0.146E+02 0.563E+01 0.354E+02 0.207E-02 -.568E-02 -.472E-02 0.148E+02 0.280E+02 0.589E+03 -.583E+01 -.395E+02 -.563E+03 -.904E+01 0.115E+02 -.267E+02 -.121E-02 -.220E-02 -.725E-02 -.710E+01 -.138E+02 0.197E+03 -.748E+01 0.815E+01 -.233E+03 0.146E+02 0.563E+01 0.354E+02 0.207E-02 -.568E-02 -.472E-02 0.148E+02 0.280E+02 0.589E+03 -.583E+01 -.395E+02 -.563E+03 -.904E+01 0.115E+02 -.267E+02 -.121E-02 -.220E-02 -.725E-02 -.399E+02 0.416E+02 0.941E+02 0.769E+02 -.487E+02 -.769E+02 -.370E+02 0.703E+01 -.172E+02 -.368E-02 -.328E-02 -.909E-02 0.461E+02 -.543E+02 0.734E+03 -.691E+02 0.615E+02 -.723E+03 0.230E+02 -.721E+01 -.114E+02 -.178E-02 -.284E-02 -.357E-02 -.399E+02 0.416E+02 0.941E+02 0.769E+02 -.487E+02 -.769E+02 -.370E+02 0.703E+01 -.172E+02 -.368E-02 -.328E-02 -.909E-02 0.461E+02 -.543E+02 0.734E+03 -.691E+02 0.615E+02 -.723E+03 0.230E+02 -.721E+01 -.114E+02 -.178E-02 -.284E-02 -.357E-02 0.567E+02 -.336E+02 0.168E+03 -.772E+02 0.422E+02 -.137E+03 0.205E+02 -.862E+01 -.312E+02 0.266E-02 0.312E-02 -.842E-02 -.568E+02 -.877E+01 0.522E+03 0.433E+02 -.401E+01 -.496E+03 0.136E+02 0.128E+02 -.265E+02 0.242E-02 0.939E-03 -.148E-01 0.567E+02 -.336E+02 0.168E+03 -.772E+02 0.422E+02 -.137E+03 0.205E+02 -.862E+01 -.312E+02 0.266E-02 0.312E-02 -.842E-02 -.568E+02 -.877E+01 0.522E+03 0.433E+02 -.401E+01 -.496E+03 0.136E+02 0.128E+02 -.265E+02 0.242E-02 0.939E-03 -.148E-01 0.293E+01 -.812E+01 -.751E+03 -.205E+02 0.101E+02 0.780E+03 0.176E+02 -.200E+01 -.285E+02 0.133E-02 -.308E-02 0.169E-02 0.322E+02 0.689E+01 -.108E+04 -.525E+02 0.103E+02 0.111E+04 0.203E+02 -.172E+02 -.270E+02 -.309E-02 -.195E-02 0.392E-02 0.293E+01 -.812E+01 -.751E+03 -.205E+02 0.101E+02 0.780E+03 0.176E+02 -.200E+01 -.285E+02 0.133E-02 -.308E-02 0.169E-02 0.322E+02 0.689E+01 -.108E+04 -.525E+02 0.103E+02 0.111E+04 0.203E+02 -.172E+02 -.270E+02 -.309E-02 -.195E-02 0.392E-02 0.225E+01 -.106E+00 -.788E+03 0.138E+02 0.236E+01 0.815E+03 -.161E+02 -.222E+01 -.269E+02 0.427E-02 0.529E-02 -.117E-03 -.329E+02 0.133E+02 -.108E+04 0.561E+02 0.347E+01 0.111E+04 -.232E+02 -.168E+02 -.268E+02 -.888E-02 0.549E-02 -.860E-02 0.225E+01 -.106E+00 -.788E+03 0.138E+02 0.236E+01 0.815E+03 -.161E+02 -.222E+01 -.269E+02 0.427E-02 0.529E-02 -.117E-03 -.329E+02 0.133E+02 -.108E+04 0.561E+02 0.347E+01 0.111E+04 -.232E+02 -.168E+02 -.268E+02 -.888E-02 0.549E-02 -.860E-02 -.330E+02 -.390E+02 -.110E+04 0.592E+02 0.487E+02 0.107E+04 -.263E+02 -.977E+01 0.323E+02 0.160E-02 -.987E-03 0.454E-02 0.413E+01 -.109E+02 -.394E+03 -.290E+01 0.263E+02 0.418E+03 -.120E+01 -.155E+02 -.244E+02 -.668E-04 0.162E-02 -.771E-03 -.330E+02 -.390E+02 -.110E+04 0.592E+02 0.487E+02 0.107E+04 -.263E+02 -.977E+01 0.323E+02 0.160E-02 -.987E-03 0.454E-02 0.413E+01 -.109E+02 -.394E+03 -.290E+01 0.263E+02 0.418E+03 -.120E+01 -.155E+02 -.244E+02 -.668E-04 0.162E-02 -.771E-03 0.109E+02 -.527E+02 -.244E+02 -.127E+02 0.591E+02 0.295E+02 0.186E+01 -.635E+01 -.511E+01 0.226E-04 0.160E-03 -.745E-03 0.112E+01 0.115E+02 0.174E+03 0.603E+00 -.143E+02 -.178E+03 -.173E+01 0.284E+01 0.456E+01 -.153E-04 -.120E-03 -.123E-02 0.109E+02 -.527E+02 -.244E+02 -.127E+02 0.591E+02 0.295E+02 0.186E+01 -.635E+01 -.511E+01 0.226E-04 0.160E-03 -.745E-03 0.112E+01 0.115E+02 0.174E+03 0.603E+00 -.143E+02 -.178E+03 -.173E+01 0.284E+01 0.456E+01 -.153E-04 -.120E-03 -.123E-02 -.505E+02 0.320E+02 -.479E+01 0.567E+02 -.365E+02 0.813E+01 -.619E+01 0.447E+01 -.330E+01 0.377E-04 -.167E-03 -.124E-02 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.285E+02 -.136E+03 0.540E+01 -.501E+01 0.215E+01 -.170E-03 -.699E-04 -.114E-02 -.505E+02 0.320E+02 -.479E+01 0.567E+02 -.365E+02 0.813E+01 -.619E+01 0.447E+01 -.330E+01 0.377E-04 -.167E-03 -.124E-02 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.285E+02 -.136E+03 0.540E+01 -.501E+01 0.215E+01 -.170E-03 -.699E-04 -.114E-02 0.560E+02 0.532E+02 0.469E+02 -.622E+02 -.585E+02 -.488E+02 0.620E+01 0.530E+01 0.189E+01 -.883E-04 -.215E-03 -.153E-02 -.351E+02 -.241E+02 0.113E+03 0.412E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.344E+00 -.286E-03 -.158E-03 -.108E-02 0.560E+02 0.532E+02 0.469E+02 -.622E+02 -.585E+02 -.488E+02 0.620E+01 0.530E+01 0.189E+01 -.883E-04 -.215E-03 -.153E-02 -.351E+02 -.241E+02 0.113E+03 0.412E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.344E+00 -.286E-03 -.158E-03 -.108E-02 0.256E+02 -.552E+02 0.259E+02 -.286E+02 0.623E+02 -.268E+02 0.300E+01 -.709E+01 0.984E+00 -.225E-03 0.193E-03 -.147E-02 -.871E+01 0.222E+02 0.190E+03 0.935E+01 -.277E+02 -.195E+03 -.609E+00 0.547E+01 0.473E+01 -.805E-04 0.624E-04 -.848E-03 0.256E+02 -.552E+02 0.259E+02 -.286E+02 0.623E+02 -.268E+02 0.300E+01 -.709E+01 0.984E+00 -.225E-03 0.193E-03 -.147E-02 -.871E+01 0.222E+02 0.190E+03 0.935E+01 -.277E+02 -.195E+03 -.609E+00 0.547E+01 0.473E+01 -.805E-04 0.624E-04 -.848E-03 -.671E+02 -.215E+02 0.752E+02 0.742E+02 0.232E+02 -.783E+02 -.712E+01 -.163E+01 0.319E+01 0.916E-04 0.252E-03 -.168E-02 0.114E+01 -.270E+01 0.162E+03 -.453E+01 0.325E+01 -.167E+03 0.341E+01 -.552E+00 0.472E+01 0.724E-04 0.206E-03 -.166E-02 -.671E+02 -.215E+02 0.752E+02 0.742E+02 0.232E+02 -.783E+02 -.712E+01 -.163E+01 0.319E+01 0.916E-04 0.252E-03 -.168E-02 0.114E+01 -.270E+01 0.162E+03 -.453E+01 0.325E+01 -.167E+03 0.341E+01 -.552E+00 0.472E+01 0.724E-04 0.206E-03 -.166E-02 0.295E+02 0.251E+02 0.819E+02 -.317E+02 -.288E+02 -.857E+02 0.213E+01 0.371E+01 0.376E+01 -.512E-04 -.169E-03 -.189E-02 -.596E+02 -.328E+02 0.114E+03 0.664E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.159E+01 0.140E-03 0.897E-04 -.178E-02 0.295E+02 0.251E+02 0.819E+02 -.317E+02 -.288E+02 -.857E+02 0.213E+01 0.371E+01 0.376E+01 -.512E-04 -.169E-03 -.189E-02 -.596E+02 -.328E+02 0.114E+03 0.664E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.159E+01 0.140E-03 0.897E-04 -.178E-02 0.376E+01 -.200E+02 -.386E+02 -.498E+01 0.242E+02 0.328E+02 0.125E+01 -.418E+01 0.575E+01 -.617E-04 0.646E-04 0.870E-04 0.158E+02 0.634E+02 -.151E+03 -.162E+02 -.706E+02 0.149E+03 0.330E+00 0.727E+01 0.228E+01 -.558E-04 0.495E-03 0.324E-03 0.376E+01 -.200E+02 -.386E+02 -.498E+01 0.242E+02 0.328E+02 0.125E+01 -.418E+01 0.575E+01 -.617E-04 0.646E-04 0.870E-04 0.158E+02 0.634E+02 -.151E+03 -.162E+02 -.706E+02 0.149E+03 0.330E+00 0.727E+01 0.228E+01 -.558E-04 0.496E-03 0.324E-03 -.498E+02 0.132E+02 -.103E+03 0.562E+02 -.171E+02 0.102E+03 -.629E+01 0.394E+01 0.140E+01 -.120E-03 0.119E-03 0.264E-03 -.504E+02 -.188E+02 -.148E+03 0.566E+02 0.211E+02 0.145E+03 -.625E+01 -.234E+01 0.315E+01 -.354E-03 -.229E-03 0.262E-03 -.498E+02 0.132E+02 -.103E+03 0.562E+02 -.171E+02 0.102E+03 -.629E+01 0.394E+01 0.140E+01 -.120E-03 0.119E-03 0.264E-03 -.504E+02 -.188E+02 -.148E+03 0.566E+02 0.211E+02 0.145E+03 -.625E+01 -.234E+01 0.315E+01 -.354E-03 -.229E-03 0.262E-03 0.464E+02 0.147E+02 -.104E+03 -.524E+02 -.187E+02 0.102E+03 0.592E+01 0.393E+01 0.165E+01 -.967E-04 -.328E-04 0.301E-04 0.532E+02 -.193E+02 -.148E+03 -.597E+02 0.218E+02 0.145E+03 0.654E+01 -.254E+01 0.311E+01 -.703E-03 0.347E-03 -.452E-03 0.464E+02 0.147E+02 -.104E+03 -.524E+02 -.187E+02 0.102E+03 0.592E+01 0.393E+01 0.165E+01 -.967E-04 -.328E-04 0.301E-04 0.532E+02 -.193E+02 -.148E+03 -.597E+02 0.218E+02 0.145E+03 0.654E+01 -.254E+01 0.311E+01 -.703E-03 0.347E-03 -.452E-03 -.400E+01 -.136E+02 -.497E+02 0.512E+01 0.175E+02 0.445E+02 -.116E+01 -.383E+01 0.514E+01 0.753E-04 -.113E-03 0.516E-03 -.105E+02 0.662E+02 -.152E+03 0.104E+02 -.737E+02 0.150E+03 0.145E+00 0.748E+01 0.217E+01 -.401E-03 -.120E-02 -.674E-03 -.400E+01 -.136E+02 -.497E+02 0.512E+01 0.175E+02 0.445E+02 -.116E+01 -.383E+01 0.514E+01 0.753E-04 -.113E-03 0.516E-03 -.105E+02 0.662E+02 -.152E+03 0.104E+02 -.737E+02 0.150E+03 0.145E+00 0.748E+01 0.217E+01 -.401E-03 -.120E-02 -.674E-03 0.669E+02 -.462E+02 -.211E+03 -.736E+02 0.508E+02 0.213E+03 0.676E+01 -.454E+01 -.221E+01 -.109E-03 0.704E-04 0.545E-03 0.373E+02 0.115E+02 -.608E+01 -.439E+02 -.132E+02 0.220E+01 0.662E+01 0.169E+01 0.385E+01 0.691E-04 0.132E-05 -.400E-04 0.669E+02 -.462E+02 -.211E+03 -.736E+02 0.508E+02 0.213E+03 0.676E+01 -.454E+01 -.221E+01 -.109E-03 0.704E-04 0.545E-03 0.373E+02 0.115E+02 -.608E+01 -.439E+02 -.132E+02 0.220E+01 0.662E+01 0.169E+01 0.385E+01 0.691E-04 0.132E-05 -.400E-04 -.162E+02 0.541E+02 -.244E+03 0.178E+02 -.599E+02 0.250E+03 -.161E+01 0.586E+01 -.586E+01 0.308E-03 -.108E-03 0.522E-03 -.332E+02 0.219E+02 -.516E+01 0.395E+02 -.246E+02 0.124E+01 -.632E+01 0.267E+01 0.391E+01 -.145E-03 0.433E-05 -.104E-03 -.162E+02 0.541E+02 -.244E+03 0.178E+02 -.599E+02 0.250E+03 -.161E+01 0.586E+01 -.586E+01 0.308E-03 -.108E-03 0.522E-03 -.332E+02 0.219E+02 -.516E+01 0.395E+02 -.246E+02 0.124E+01 -.632E+01 0.267E+01 0.391E+01 -.145E-03 0.433E-05 -.104E-03 ----------------------------------------------------------------------------------------------- -.481E+00 0.477E+02 0.147E+03 0.112E-11 0.995E-13 0.194E-12 0.486E+00 -.477E+02 -.147E+03 -.769E-02 -.199E-01 -.184E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26027 -0.10640 15.12172 0.010540 0.011936 -0.002967 3.34497 4.84389 15.12172 0.010540 0.011936 -0.002967 6.98665 9.12977 21.22422 -0.023062 -0.023218 -0.000502 3.38141 4.17948 21.22422 -0.023062 -0.023218 -0.000502 3.25907 8.19061 19.01765 0.030957 0.014689 -0.027970 3.79812 1.51188 12.62591 -0.027667 -0.076814 0.034057 6.86430 3.24031 19.01765 0.030957 0.014689 -0.027970 0.19289 6.46217 12.62591 -0.027667 -0.076814 0.034057 0.89740 2.45552 18.77465 -0.016837 -0.006902 -0.015002 6.29374 7.38384 12.30148 0.055798 0.022232 0.007824 4.50264 7.40582 18.77465 -0.016837 -0.006902 -0.015002 2.68851 2.43355 12.30148 0.055798 0.022232 0.007824 3.36871 8.75027 20.48117 -0.030029 0.007709 0.006964 3.89138 0.34632 11.78286 0.017737 -0.002112 -0.067133 6.97395 3.79998 20.48117 -0.030029 0.007709 0.006964 0.28614 5.29661 11.78286 0.017737 -0.002112 -0.067133 3.10074 9.32914 18.14100 -0.005367 -0.007685 -0.020129 3.55485 0.99371 14.09828 0.016002 0.057249 0.026045 6.70597 4.37885 18.14100 -0.005367 -0.007685 -0.020129 -0.05039 5.94401 14.09828 0.016002 0.057249 0.026045 2.10217 7.26657 18.99638 -0.015995 0.025283 -0.046207 5.09478 2.28832 12.69732 -0.064762 0.010753 -0.031354 5.70741 2.31627 18.99638 -0.015995 0.025283 -0.046207 1.48954 7.23861 12.69732 -0.064762 0.010753 -0.031354 1.10541 0.62189 16.53969 0.015318 -0.010497 0.012637 5.40531 8.78436 14.21032 -0.024766 0.035656 -0.053045 4.71064 5.57218 16.53969 0.015318 -0.010497 0.012637 1.80007 3.83407 14.21032 -0.024766 0.035656 -0.053045 1.83422 5.23598 16.63471 0.013680 -0.012457 -0.010366 4.86372 4.60672 13.87319 -0.009720 0.007352 0.024880 5.43945 0.28569 16.63471 0.013680 -0.012457 -0.010366 1.25848 9.55702 13.87319 -0.009720 0.007352 0.024880 0.52192 7.70893 15.87484 0.022078 -0.007934 -0.024685 6.70046 1.90827 14.62004 0.021345 -0.016372 0.027547 4.12716 2.75863 15.87484 0.022078 -0.007934 -0.024685 3.09522 6.85857 14.62004 0.021345 -0.016372 0.027547 1.29260 0.59104 20.64923 -0.038442 -0.002852 -0.052820 1.30129 7.89213 21.98325 0.016413 -0.026712 0.028698 4.89784 5.54134 20.64923 -0.038442 -0.002852 -0.052820 4.90652 2.94183 21.98325 0.016413 -0.026712 0.028698 1.79945 5.48425 20.78978 0.028850 0.030799 0.014058 1.87358 2.92398 22.00923 -0.047967 -0.015286 -0.016069 5.40469 0.53395 20.78978 0.028850 0.030799 0.014058 5.47882 7.87427 22.00923 -0.047967 -0.015286 -0.016069 3.48308 5.11442 23.14877 -0.017887 -0.008405 0.001657 3.31105 3.33733 19.41560 0.035102 -0.010677 -0.037319 7.08832 0.16413 23.14877 -0.017887 -0.008405 0.001657 6.91629 8.28762 19.41560 0.035102 -0.010677 -0.037319 0.90173 1.35027 17.15203 0.018290 0.002056 0.022389 5.73199 8.25803 13.36823 -0.001550 0.006057 0.037276 4.50697 6.30057 17.15203 0.018290 0.002056 0.022389 2.12675 3.30774 13.36823 -0.001550 0.006057 0.037276 1.82899 0.10971 16.94687 0.005606 -0.009533 0.015705 4.71253 9.43669 13.92191 0.029285 -0.024271 0.020782 5.43422 5.06001 16.94687 0.005606 -0.009533 0.015705 1.10729 4.48639 13.92191 0.029285 -0.024271 0.020782 1.10202 4.63308 16.41119 0.016144 -0.013944 -0.024908 5.71616 5.13173 13.91345 -0.009956 -0.017165 -0.012462 4.70725 9.58338 16.41119 0.016144 -0.013944 -0.024908 2.11092 0.18144 13.91345 -0.009956 -0.017165 -0.012462 1.43374 6.13399 16.49922 0.028297 -0.031697 0.023750 4.96229 3.84417 13.22970 0.013647 0.013629 0.006006 5.03898 1.18370 16.49922 0.028297 -0.031697 0.023750 1.35706 8.79447 13.22970 0.013647 0.013629 0.006006 1.40311 7.90513 15.47607 -0.029488 0.007109 -0.000727 6.09591 2.01730 13.78218 -0.000044 -0.008939 -0.002932 5.00834 2.95483 15.47607 -0.029488 0.007109 -0.000727 2.49067 6.96759 13.78218 -0.000044 -0.008939 -0.002932 0.16267 7.02748 15.16534 -0.007322 0.022215 -0.002544 0.32628 2.38367 14.41316 -0.017022 -0.003255 0.011358 3.76791 2.07718 15.16534 -0.007322 0.022215 -0.002544 3.93152 7.33397 14.41316 -0.017022 -0.003255 0.011358 1.12621 1.17016 19.84316 0.024455 0.024693 0.046859 1.26642 6.94758 21.67446 -0.018731 0.018844 -0.009786 4.73144 6.12045 19.84316 0.024455 0.024693 0.046859 4.87166 1.99729 21.67446 -0.018731 0.018844 -0.009786 2.11858 0.07199 20.45257 0.024481 -0.001535 0.005462 2.14609 8.19967 21.54389 -0.049659 0.002664 0.023497 5.72381 5.02228 20.45257 0.024481 -0.001535 0.005462 5.75133 3.24938 21.54389 -0.049659 0.002664 0.023497 0.99065 4.94362 20.55367 0.000019 0.012765 0.014201 1.02977 3.24562 21.59633 0.004675 -0.040409 0.008406 4.59589 -0.00668 20.55367 0.000019 0.012765 0.014201 4.63501 8.19591 21.59633 0.004675 -0.040409 0.008406 1.97221 6.08993 19.98536 -0.016068 0.014275 -0.005582 1.85103 1.97691 21.71956 0.037408 -0.028730 -0.012384 5.57744 1.13963 19.98536 -0.016068 0.014275 -0.005582 5.45626 6.92720 21.71956 0.037408 -0.028730 -0.012384 2.69781 5.61808 23.42381 0.012101 0.015193 0.014676 2.48132 3.11530 18.92713 0.016392 0.028233 0.001297 6.30305 0.66778 23.42381 0.012101 0.015193 0.014676 6.08656 8.06560 18.92713 0.016392 0.028233 0.001297 0.03770 -0.50367 23.83806 -0.007844 0.002753 0.020243 0.49090 7.94775 18.92186 -0.034434 0.013255 0.020620 3.64294 4.44663 23.83806 -0.007844 0.002753 0.020243 4.09613 2.99746 18.92186 -0.034434 0.013255 0.020620 ----------------------------------------------------------------------------------- total drift: -0.002315 -0.000499 -0.000779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7418007203 eV energy without entropy= -504.7418007193 energy(sigma->0) = -504.74180072 d Force = 0.3387466E-02[ 0.215E-02, 0.462E-02] d Energy = 0.3381921E-02 0.554E-05 d Force = 0.3449186E+01[ 0.346E+01, 0.343E+01] d Ewald = 0.3449194E+01-0.826E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003382 1 .order -0.003387 -0.004624 -0.002151 (g-gl).g = 0.160E-01 g.g = 0.160E-01 gl.gl = 0.209E-01 g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho =-0.204E-03 gamma = 0.76487 trial = 0.29174 opt step = 0.54538 (harmonic = 0.54538) maximal distance =0.00612317 next E = -504.742741 (d E = -0.00432) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6493083E-03 (-0.7381512E-01) number of electron 319.9999988 magnetization augmentation part 24.2897688 magnetization free energy = -0.499424710013E+03 energy without entropy= -0.499424710011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1356125E-02 (-0.1573121E-02) number of electron 319.9999988 magnetization augmentation part 24.2913045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.499426066138E+03 energy without entropy= -0.499426066137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1224297E-03 (-0.3530206E-04) number of electron 319.9999988 magnetization augmentation part 24.2907517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 0.9861 1.9880 free energy = -0.499425943708E+03 energy without entropy= -0.499425943707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1309291E-04 (-0.2468559E-04) number of electron 319.9999988 magnetization augmentation part 24.2906615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.1813 0.9187 0.9187 free energy = -0.499425930615E+03 energy without entropy= -0.499425930614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4765679E-06 (-0.3830033E-05) number of electron 319.9999988 magnetization augmentation part 24.2906615 magnetization free energy = -0.499425931092E+03 energy without entropy= -0.499425931091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6610 2 -41.6610 3 -44.5887 4 -44.5887 5-100.1103 6 -96.0330 7-100.1103 8 -96.0330 9 -79.8805 10 -75.7053 11 -79.8805 12 -75.7053 13 -80.2110 14 -75.2844 15 -80.2110 16 -75.2844 17 -79.4345 18 -76.1631 19 -79.4345 20 -76.1631 21 -79.7925 22 -75.9569 23 -79.7925 24 -75.9569 25 -78.5858 26 -77.0849 27 -78.5858 28 -77.0849 29 -78.3608 30 -76.6592 31 -78.3608 32 -76.6592 33 -77.5383 34 -77.2627 35 -77.5383 36 -77.2627 37 -80.7852 38 -80.7304 39 -80.7852 40 -80.7304 41 -80.6785 42 -80.5800 43 -80.6785 44 -80.5800 45 -81.6492 46 -79.9082 47 -81.6492 48 -79.9082 49 -42.5062 50 -39.3757 51 -42.5062 52 -39.3757 53 -42.3934 54 -40.4807 55 -42.3934 56 -40.4807 57 -42.3095 58 -39.8445 59 -42.3095 60 -39.8445 61 -41.7095 62 -39.7704 63 -41.7095 64 -39.7704 65 -41.3600 66 -39.7313 67 -41.3600 68 -39.7313 69 -39.9522 70 -40.9699 71 -39.9522 72 -40.9699 73 -43.7903 74 -44.1870 75 -43.7903 76 -44.1870 77 -44.1647 78 -44.0903 79 -44.1647 80 -44.0903 81 -44.0031 82 -44.1367 83 -44.0031 84 -44.1367 85 -43.4442 86 -44.0539 87 -43.4442 88 -44.0539 89 -45.5086 90 -43.2782 91 -45.5086 92 -43.2782 93 -45.4707 94 -43.2641 95 -45.4707 96 -43.2641 E-fermi : -1.7199 XC(G=0): -4.2360 alpha+bet : -3.1374 Fermi energy: -1.7199426280 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5643 2.00000 2 -28.5463 2.00000 3 -26.3639 2.00000 4 -26.3545 2.00000 5 -25.7219 2.00000 6 -25.6239 2.00000 7 -25.5317 2.00000 8 -25.4451 2.00000 9 -25.4336 2.00000 10 -25.2038 2.00000 11 -25.0742 2.00000 12 -25.0313 2.00000 13 -24.6435 2.00000 14 -24.6299 2.00000 15 -24.4291 2.00000 16 -24.4161 2.00000 17 -24.4070 2.00000 18 -24.3865 2.00000 19 -24.3437 2.00000 20 -24.3401 2.00000 21 -24.1774 2.00000 22 -24.0719 2.00000 23 -23.3424 2.00000 24 -23.3221 2.00000 25 -23.0919 2.00000 26 -23.0913 2.00000 27 -22.1382 2.00000 28 -22.1379 2.00000 29 -21.8154 2.00000 30 -21.8081 2.00000 31 -21.6050 2.00000 32 -21.5244 2.00000 33 -21.3128 2.00000 34 -21.1992 2.00000 35 -20.3707 2.00000 36 -20.3032 2.00000 37 -20.3019 2.00000 38 -20.2678 2.00000 39 -20.0761 2.00000 40 -20.0130 2.00000 41 -14.8808 2.00000 42 -14.4811 2.00000 43 -14.2087 2.00000 44 -14.1850 2.00000 45 -13.8862 2.00000 46 -13.7579 2.00000 47 -13.4880 2.00000 48 -13.1434 2.00000 49 -12.9678 2.00000 50 -12.8822 2.00000 51 -12.8737 2.00000 52 -12.8272 2.00000 53 -12.5998 2.00000 54 -12.5596 2.00000 55 -12.0987 2.00000 56 -11.8881 2.00000 57 -11.7745 2.00000 58 -11.6452 2.00000 59 -11.5872 2.00000 60 -11.3326 2.00000 61 -11.2779 2.00000 62 -11.2379 2.00000 63 -11.0084 2.00000 64 -10.8343 2.00000 65 -10.7997 2.00000 66 -10.7696 2.00000 67 -10.6990 2.00000 68 -10.6755 2.00000 69 -10.6227 2.00000 70 -10.4882 2.00000 71 -10.4327 2.00000 72 -10.2219 2.00000 73 -10.1499 2.00000 74 -10.0494 2.00000 75 -10.0355 2.00000 76 -10.0231 2.00000 77 -9.9799 2.00000 78 -9.7624 2.00000 79 -9.7621 2.00000 80 -9.7547 2.00000 81 -9.7234 2.00000 82 -9.6158 2.00000 83 -9.6103 2.00000 84 -9.4847 2.00000 85 -9.1750 2.00000 86 -8.9002 2.00000 87 -8.7202 2.00000 88 -8.7195 2.00000 89 -8.5170 2.00000 90 -8.5023 2.00000 91 -8.5019 2.00000 92 -8.3808 2.00000 93 -8.3766 2.00000 94 -8.3501 2.00000 95 -8.2149 2.00000 96 -8.1495 2.00000 97 -8.1086 2.00000 98 -8.0637 2.00000 99 -7.9870 2.00000 100 -7.9786 2.00000 101 -7.9141 2.00000 102 -7.9108 2.00000 103 -7.8903 2.00000 104 -7.8616 2.00000 105 -7.8140 2.00000 106 -7.8010 2.00000 107 -7.7737 2.00000 108 -7.7472 2.00000 109 -7.7470 2.00000 110 -7.5375 2.00000 111 -7.5150 2.00000 112 -7.4607 2.00000 113 -7.4576 2.00000 114 -7.3248 2.00000 115 -7.1274 2.00000 116 -6.9298 2.00000 117 -6.7970 2.00000 118 -6.7663 2.00000 119 -6.7576 2.00000 120 -6.7194 2.00000 121 -6.7044 2.00000 122 -6.6966 2.00000 123 -6.4795 2.00000 124 -6.4634 2.00000 125 -6.3555 2.00000 126 -6.3285 2.00000 127 -6.2512 2.00000 128 -6.2476 2.00000 129 -6.2015 2.00000 130 -6.0559 2.00000 131 -6.0393 2.00000 132 -6.0029 2.00000 133 -5.4181 2.00000 134 -5.3234 2.00000 135 -5.2996 2.00000 136 -5.1897 2.00000 137 -5.0071 2.00000 138 -4.9531 2.00000 139 -4.8286 2.00000 140 -4.7443 2.00000 141 -4.4981 2.00000 142 -4.4866 2.00000 143 -4.4138 2.00000 144 -4.2783 2.00000 145 -4.2693 2.00000 146 -4.1425 2.00000 147 -3.9273 2.00000 148 -3.8997 2.00000 149 -3.8163 2.00000 150 -3.7934 2.00000 151 -3.7073 2.00000 152 -3.6686 2.00000 153 -3.5670 2.00000 154 -3.4267 2.00000 155 -2.4656 2.00000 156 -2.4092 2.00000 157 -2.2360 2.00000 158 -2.1380 2.00000 159 -1.9518 2.00000 160 -1.9261 2.00000 161 -1.5170 0.00000 162 -0.3224 0.00000 163 -0.0019 0.00000 164 0.3685 0.00000 165 1.0669 0.00000 166 1.2318 0.00000 167 1.4760 0.00000 168 1.8552 0.00000 169 1.9565 0.00000 170 1.9794 0.00000 171 1.9811 0.00000 172 2.1966 0.00000 173 2.4461 0.00000 174 2.5342 0.00000 175 2.6659 0.00000 176 2.7469 0.00000 177 2.8333 0.00000 178 2.9503 0.00000 179 2.9738 0.00000 180 2.9834 0.00000 181 3.0001 0.00000 182 3.1501 0.00000 183 3.1652 0.00000 184 3.2583 0.00000 185 3.3146 0.00000 186 3.4809 0.00000 187 3.5580 0.00000 188 3.7512 0.00000 189 3.7680 0.00000 190 3.7769 0.00000 191 3.7909 0.00000 192 3.9419 0.00000 193 4.1136 0.00000 194 4.1352 0.00000 195 4.1537 0.00000 196 4.2111 0.00000 197 4.2988 0.00000 198 4.4659 0.00000 199 4.5138 0.00000 200 4.6563 0.00000 201 4.7132 0.00000 202 4.8907 0.00000 203 4.9636 0.00000 204 5.0319 0.00000 205 5.1846 0.00000 206 5.2317 0.00000 207 5.2763 0.00000 208 5.2893 0.00000 209 5.2985 0.00000 210 5.3678 0.00000 211 5.4675 0.00000 212 5.4899 0.00000 213 5.5273 0.00000 214 5.5882 0.00000 215 5.6454 0.00000 216 5.6690 0.00000 217 5.7569 0.00000 218 5.7813 0.00000 219 5.8217 0.00000 220 5.8825 0.00000 221 5.9012 0.00000 222 5.9681 0.00000 223 5.9713 0.00000 224 6.0629 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5576 2.00000 2 -28.5485 2.00000 3 -26.3611 2.00000 4 -26.3563 2.00000 5 -25.7036 2.00000 6 -25.6574 2.00000 7 -25.5047 2.00000 8 -25.4640 2.00000 9 -25.3884 2.00000 10 -25.2741 2.00000 11 -25.0684 2.00000 12 -25.0481 2.00000 13 -24.6998 2.00000 14 -24.6839 2.00000 15 -24.4556 2.00000 16 -24.4400 2.00000 17 -24.4226 2.00000 18 -24.4116 2.00000 19 -24.2386 2.00000 20 -24.2033 2.00000 21 -24.1537 2.00000 22 -24.0731 2.00000 23 -23.3378 2.00000 24 -23.3275 2.00000 25 -23.0925 2.00000 26 -23.0922 2.00000 27 -22.1349 2.00000 28 -22.1343 2.00000 29 -21.8460 2.00000 30 -21.8455 2.00000 31 -21.5595 2.00000 32 -21.5184 2.00000 33 -21.2746 2.00000 34 -21.2212 2.00000 35 -20.3566 2.00000 36 -20.3166 2.00000 37 -20.2991 2.00000 38 -20.2871 2.00000 39 -20.0563 2.00000 40 -20.0245 2.00000 41 -14.8594 2.00000 42 -14.6833 2.00000 43 -14.2033 2.00000 44 -14.1910 2.00000 45 -13.8902 2.00000 46 -13.8098 2.00000 47 -13.3424 2.00000 48 -13.3018 2.00000 49 -13.1158 2.00000 50 -13.0378 2.00000 51 -12.7815 2.00000 52 -12.7555 2.00000 53 -12.5776 2.00000 54 -12.5056 2.00000 55 -12.0078 2.00000 56 -11.9506 2.00000 57 -11.6037 2.00000 58 -11.5205 2.00000 59 -11.4978 2.00000 60 -11.3009 2.00000 61 -11.2372 2.00000 62 -11.2227 2.00000 63 -10.9745 2.00000 64 -10.8386 2.00000 65 -10.8386 2.00000 66 -10.7838 2.00000 67 -10.7079 2.00000 68 -10.6561 2.00000 69 -10.6118 2.00000 70 -10.5167 2.00000 71 -10.2968 2.00000 72 -10.2179 2.00000 73 -10.1064 2.00000 74 -10.0626 2.00000 75 -10.0283 2.00000 76 -9.9924 2.00000 77 -9.9677 2.00000 78 -9.9676 2.00000 79 -9.7564 2.00000 80 -9.7412 2.00000 81 -9.6970 2.00000 82 -9.5927 2.00000 83 -9.5614 2.00000 84 -9.4603 2.00000 85 -9.1215 2.00000 86 -8.8957 2.00000 87 -8.8241 2.00000 88 -8.7408 2.00000 89 -8.5816 2.00000 90 -8.5638 2.00000 91 -8.4049 2.00000 92 -8.3844 2.00000 93 -8.3423 2.00000 94 -8.3068 2.00000 95 -8.2206 2.00000 96 -8.1376 2.00000 97 -8.0894 2.00000 98 -8.0875 2.00000 99 -8.0528 2.00000 100 -8.0485 2.00000 101 -8.0287 2.00000 102 -7.9808 2.00000 103 -7.9425 2.00000 104 -7.8442 2.00000 105 -7.8269 2.00000 106 -7.7856 2.00000 107 -7.7310 2.00000 108 -7.6967 2.00000 109 -7.6514 2.00000 110 -7.5277 2.00000 111 -7.5100 2.00000 112 -7.4962 2.00000 113 -7.4493 2.00000 114 -7.4484 2.00000 115 -7.0697 2.00000 116 -7.0227 2.00000 117 -6.8254 2.00000 118 -6.8142 2.00000 119 -6.7437 2.00000 120 -6.7265 2.00000 121 -6.6736 2.00000 122 -6.6147 2.00000 123 -6.4259 2.00000 124 -6.3956 2.00000 125 -6.3532 2.00000 126 -6.3502 2.00000 127 -6.2836 2.00000 128 -6.2261 2.00000 129 -6.2006 2.00000 130 -6.1649 2.00000 131 -6.1170 2.00000 132 -6.0904 2.00000 133 -5.3980 2.00000 134 -5.3568 2.00000 135 -5.2982 2.00000 136 -5.2110 2.00000 137 -4.9871 2.00000 138 -4.9539 2.00000 139 -4.8123 2.00000 140 -4.7786 2.00000 141 -4.4972 2.00000 142 -4.4867 2.00000 143 -4.3617 2.00000 144 -4.3090 2.00000 145 -4.2720 2.00000 146 -4.2190 2.00000 147 -3.9430 2.00000 148 -3.9358 2.00000 149 -3.7785 2.00000 150 -3.7713 2.00000 151 -3.7036 2.00000 152 -3.6941 2.00000 153 -3.5206 2.00000 154 -3.4515 2.00000 155 -2.4374 2.00000 156 -2.4111 2.00000 157 -2.2080 2.00000 158 -2.1596 2.00000 159 -1.9523 2.00000 160 -1.9402 2.00000 161 -1.1658 0.00000 162 -0.4457 0.00000 163 0.3419 0.00000 164 0.3878 0.00000 165 0.7915 0.00000 166 1.1246 0.00000 167 1.5635 0.00000 168 1.5935 0.00000 169 1.7561 0.00000 170 1.8664 0.00000 171 2.1897 0.00000 172 2.3339 0.00000 173 2.4451 0.00000 174 2.4662 0.00000 175 2.5839 0.00000 176 2.7112 0.00000 177 2.7599 0.00000 178 2.9073 0.00000 179 3.0282 0.00000 180 3.0723 0.00000 181 3.1207 0.00000 182 3.1336 0.00000 183 3.2900 0.00000 184 3.3382 0.00000 185 3.3672 0.00000 186 3.4688 0.00000 187 3.5087 0.00000 188 3.7323 0.00000 189 3.7361 0.00000 190 3.8333 0.00000 191 3.8947 0.00000 192 4.0470 0.00000 193 4.1574 0.00000 194 4.2104 0.00000 195 4.2715 0.00000 196 4.3527 0.00000 197 4.4960 0.00000 198 4.5133 0.00000 199 4.6143 0.00000 200 4.6446 0.00000 201 4.8069 0.00000 202 4.8151 0.00000 203 4.9059 0.00000 204 4.9719 0.00000 205 5.0087 0.00000 206 5.1148 0.00000 207 5.1676 0.00000 208 5.1978 0.00000 209 5.3019 0.00000 210 5.4119 0.00000 211 5.4202 0.00000 212 5.5222 0.00000 213 5.5254 0.00000 214 5.5548 0.00000 215 5.6634 0.00000 216 5.6721 0.00000 217 5.7540 0.00000 218 5.7904 0.00000 219 5.8127 0.00000 220 5.8427 0.00000 221 5.9100 0.00000 222 5.9203 0.00000 223 6.0324 0.00000 224 6.0359 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5553 2.00000 2 -28.5553 2.00000 3 -26.3591 2.00000 4 -26.3591 2.00000 5 -25.6677 2.00000 6 -25.6677 2.00000 7 -25.5481 2.00000 8 -25.5481 2.00000 9 -25.2324 2.00000 10 -25.2324 2.00000 11 -25.0909 2.00000 12 -25.0909 2.00000 13 -24.6342 2.00000 14 -24.6342 2.00000 15 -24.4181 2.00000 16 -24.4181 2.00000 17 -24.4011 2.00000 18 -24.4011 2.00000 19 -24.3424 2.00000 20 -24.3424 2.00000 21 -24.1202 2.00000 22 -24.1202 2.00000 23 -23.3326 2.00000 24 -23.3326 2.00000 25 -23.0918 2.00000 26 -23.0918 2.00000 27 -22.1381 2.00000 28 -22.1381 2.00000 29 -21.8131 2.00000 30 -21.8131 2.00000 31 -21.5625 2.00000 32 -21.5625 2.00000 33 -21.2605 2.00000 34 -21.2605 2.00000 35 -20.3329 2.00000 36 -20.3329 2.00000 37 -20.2835 2.00000 38 -20.2835 2.00000 39 -20.0461 2.00000 40 -20.0461 2.00000 41 -14.7334 2.00000 42 -14.7334 2.00000 43 -14.1976 2.00000 44 -14.1976 2.00000 45 -13.6487 2.00000 46 -13.6487 2.00000 47 -13.4532 2.00000 48 -13.4532 2.00000 49 -12.9134 2.00000 50 -12.9134 2.00000 51 -12.8631 2.00000 52 -12.8631 2.00000 53 -12.6212 2.00000 54 -12.6212 2.00000 55 -11.9392 2.00000 56 -11.9392 2.00000 57 -11.6426 2.00000 58 -11.6426 2.00000 59 -11.5089 2.00000 60 -11.5089 2.00000 61 -11.2726 2.00000 62 -11.2726 2.00000 63 -10.9012 2.00000 64 -10.9012 2.00000 65 -10.7835 2.00000 66 -10.7835 2.00000 67 -10.7371 2.00000 68 -10.7371 2.00000 69 -10.6072 2.00000 70 -10.6072 2.00000 71 -10.2878 2.00000 72 -10.2878 2.00000 73 -10.0794 2.00000 74 -10.0794 2.00000 75 -10.0217 2.00000 76 -10.0217 2.00000 77 -9.8388 2.00000 78 -9.8388 2.00000 79 -9.7444 2.00000 80 -9.7444 2.00000 81 -9.6943 2.00000 82 -9.6943 2.00000 83 -9.5752 2.00000 84 -9.5752 2.00000 85 -8.9893 2.00000 86 -8.9893 2.00000 87 -8.7216 2.00000 88 -8.7216 2.00000 89 -8.5276 2.00000 90 -8.5276 2.00000 91 -8.4637 2.00000 92 -8.4637 2.00000 93 -8.3560 2.00000 94 -8.3560 2.00000 95 -8.1654 2.00000 96 -8.1654 2.00000 97 -8.0814 2.00000 98 -8.0814 2.00000 99 -8.0293 2.00000 100 -8.0293 2.00000 101 -7.9580 2.00000 102 -7.9580 2.00000 103 -7.8513 2.00000 104 -7.8513 2.00000 105 -7.7706 2.00000 106 -7.7706 2.00000 107 -7.7447 2.00000 108 -7.7447 2.00000 109 -7.5634 2.00000 110 -7.5634 2.00000 111 -7.4919 2.00000 112 -7.4919 2.00000 113 -7.4445 2.00000 114 -7.4445 2.00000 115 -7.0830 2.00000 116 -7.0830 2.00000 117 -6.8496 2.00000 118 -6.8496 2.00000 119 -6.7261 2.00000 120 -6.7261 2.00000 121 -6.6733 2.00000 122 -6.6733 2.00000 123 -6.4243 2.00000 124 -6.4243 2.00000 125 -6.3281 2.00000 126 -6.3281 2.00000 127 -6.2301 2.00000 128 -6.2301 2.00000 129 -6.1501 2.00000 130 -6.1501 2.00000 131 -6.0364 2.00000 132 -6.0364 2.00000 133 -5.3486 2.00000 134 -5.3486 2.00000 135 -5.2324 2.00000 136 -5.2324 2.00000 137 -4.9942 2.00000 138 -4.9942 2.00000 139 -4.7838 2.00000 140 -4.7838 2.00000 141 -4.4798 2.00000 142 -4.4798 2.00000 143 -4.3202 2.00000 144 -4.3202 2.00000 145 -4.2538 2.00000 146 -4.2538 2.00000 147 -3.9314 2.00000 148 -3.9314 2.00000 149 -3.7739 2.00000 150 -3.7739 2.00000 151 -3.7173 2.00000 152 -3.7173 2.00000 153 -3.4888 2.00000 154 -3.4888 2.00000 155 -2.4292 2.00000 156 -2.4292 2.00000 157 -2.1865 2.00000 158 -2.1865 2.00000 159 -1.9448 2.00000 160 -1.9448 2.00000 161 -1.0979 0.00000 162 -1.0979 0.00000 163 0.4156 0.00000 164 0.4156 0.00000 165 1.2239 0.00000 166 1.2239 0.00000 167 1.5892 0.00000 168 1.5892 0.00000 169 1.8659 0.00000 170 1.8659 0.00000 171 2.1301 0.00000 172 2.1301 0.00000 173 2.4528 0.00000 174 2.4528 0.00000 175 2.6458 0.00000 176 2.6458 0.00000 177 2.8860 0.00000 178 2.8860 0.00000 179 3.0176 0.00000 180 3.0176 0.00000 181 3.0896 0.00000 182 3.0896 0.00000 183 3.2211 0.00000 184 3.2211 0.00000 185 3.3960 0.00000 186 3.3960 0.00000 187 3.5842 0.00000 188 3.5842 0.00000 189 3.7824 0.00000 190 3.7824 0.00000 191 3.9400 0.00000 192 3.9400 0.00000 193 4.2646 0.00000 194 4.2646 0.00000 195 4.4223 0.00000 196 4.4223 0.00000 197 4.4988 0.00000 198 4.4988 0.00000 199 4.5873 0.00000 200 4.5873 0.00000 201 4.7737 0.00000 202 4.7737 0.00000 203 4.9494 0.00000 204 4.9494 0.00000 205 5.0027 0.00000 206 5.0027 0.00000 207 5.1631 0.00000 208 5.1631 0.00000 209 5.1953 0.00000 210 5.1953 0.00000 211 5.4250 0.00000 212 5.4250 0.00000 213 5.5496 0.00000 214 5.5496 0.00000 215 5.6078 0.00000 216 5.6078 0.00000 217 5.6727 0.00000 218 5.6727 0.00000 219 5.8066 0.00000 220 5.8066 0.00000 221 5.9048 0.00000 222 5.9048 0.00000 223 5.9520 0.00000 224 5.9520 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5531 2.00000 2 -28.5530 2.00000 3 -26.3597 2.00000 4 -26.3576 2.00000 5 -25.6622 2.00000 6 -25.6447 2.00000 7 -25.5748 2.00000 8 -25.5652 2.00000 9 -25.2233 2.00000 10 -25.2188 2.00000 11 -25.1178 2.00000 12 -25.0961 2.00000 13 -24.7038 2.00000 14 -24.6998 2.00000 15 -24.4522 2.00000 16 -24.4377 2.00000 17 -24.4174 2.00000 18 -24.4167 2.00000 19 -24.2267 2.00000 20 -24.2211 2.00000 21 -24.1103 2.00000 22 -24.1024 2.00000 23 -23.3388 2.00000 24 -23.3262 2.00000 25 -23.0934 2.00000 26 -23.0919 2.00000 27 -22.1365 2.00000 28 -22.1328 2.00000 29 -21.8538 2.00000 30 -21.8431 2.00000 31 -21.5471 2.00000 32 -21.5163 2.00000 33 -21.2787 2.00000 34 -21.2260 2.00000 35 -20.3576 2.00000 36 -20.3199 2.00000 37 -20.2974 2.00000 38 -20.2847 2.00000 39 -20.0615 2.00000 40 -20.0189 2.00000 41 -14.8240 2.00000 42 -14.7523 2.00000 43 -14.2074 2.00000 44 -14.1883 2.00000 45 -13.7725 2.00000 46 -13.7361 2.00000 47 -13.4344 2.00000 48 -13.3911 2.00000 49 -13.1100 2.00000 50 -13.0690 2.00000 51 -12.8189 2.00000 52 -12.7313 2.00000 53 -12.5531 2.00000 54 -12.5526 2.00000 55 -11.8873 2.00000 56 -11.7984 2.00000 57 -11.6954 2.00000 58 -11.6467 2.00000 59 -11.4504 2.00000 60 -11.3173 2.00000 61 -11.3112 2.00000 62 -11.1236 2.00000 63 -10.9886 2.00000 64 -10.8778 2.00000 65 -10.8120 2.00000 66 -10.7935 2.00000 67 -10.7269 2.00000 68 -10.6701 2.00000 69 -10.6421 2.00000 70 -10.4793 2.00000 71 -10.2438 2.00000 72 -10.2232 2.00000 73 -10.0781 2.00000 74 -10.0719 2.00000 75 -10.0251 2.00000 76 -9.9849 2.00000 77 -9.9775 2.00000 78 -9.9372 2.00000 79 -9.7244 2.00000 80 -9.6989 2.00000 81 -9.6816 2.00000 82 -9.6682 2.00000 83 -9.5551 2.00000 84 -9.5344 2.00000 85 -9.0615 2.00000 86 -9.0207 2.00000 87 -8.7950 2.00000 88 -8.7590 2.00000 89 -8.6271 2.00000 90 -8.5641 2.00000 91 -8.4154 2.00000 92 -8.3962 2.00000 93 -8.3105 2.00000 94 -8.3072 2.00000 95 -8.1832 2.00000 96 -8.1777 2.00000 97 -8.1141 2.00000 98 -8.1125 2.00000 99 -8.0475 2.00000 100 -8.0359 2.00000 101 -7.9925 2.00000 102 -7.9854 2.00000 103 -7.8851 2.00000 104 -7.8717 2.00000 105 -7.7850 2.00000 106 -7.7626 2.00000 107 -7.6742 2.00000 108 -7.6627 2.00000 109 -7.5777 2.00000 110 -7.5686 2.00000 111 -7.5496 2.00000 112 -7.4771 2.00000 113 -7.4504 2.00000 114 -7.4018 2.00000 115 -7.1733 2.00000 116 -7.0218 2.00000 117 -6.9716 2.00000 118 -6.7677 2.00000 119 -6.7478 2.00000 120 -6.6978 2.00000 121 -6.6623 2.00000 122 -6.6486 2.00000 123 -6.4454 2.00000 124 -6.4144 2.00000 125 -6.3741 2.00000 126 -6.2718 2.00000 127 -6.2663 2.00000 128 -6.2391 2.00000 129 -6.2034 2.00000 130 -6.1646 2.00000 131 -6.1052 2.00000 132 -6.0946 2.00000 133 -5.4098 2.00000 134 -5.3403 2.00000 135 -5.2993 2.00000 136 -5.1832 2.00000 137 -4.9995 2.00000 138 -4.9227 2.00000 139 -4.8213 2.00000 140 -4.8180 2.00000 141 -4.5316 2.00000 142 -4.4167 2.00000 143 -4.3747 2.00000 144 -4.3290 2.00000 145 -4.2515 2.00000 146 -4.2255 2.00000 147 -3.9431 2.00000 148 -3.9283 2.00000 149 -3.8233 2.00000 150 -3.7392 2.00000 151 -3.7149 2.00000 152 -3.7094 2.00000 153 -3.4995 2.00000 154 -3.4498 2.00000 155 -2.4473 2.00000 156 -2.4088 2.00000 157 -2.2173 2.00000 158 -2.1465 2.00000 159 -1.9530 2.00000 160 -1.9350 2.00000 161 -0.9013 0.00000 162 -0.7460 0.00000 163 0.2108 0.00000 164 0.3101 0.00000 165 0.9108 0.00000 166 1.0810 0.00000 167 1.5705 0.00000 168 1.6773 0.00000 169 2.0384 0.00000 170 2.0760 0.00000 171 2.0937 0.00000 172 2.2598 0.00000 173 2.4823 0.00000 174 2.5362 0.00000 175 2.6106 0.00000 176 2.6693 0.00000 177 2.8462 0.00000 178 2.8840 0.00000 179 2.9684 0.00000 180 3.1077 0.00000 181 3.1319 0.00000 182 3.1496 0.00000 183 3.2160 0.00000 184 3.2445 0.00000 185 3.3251 0.00000 186 3.3936 0.00000 187 3.6167 0.00000 188 3.6329 0.00000 189 3.7001 0.00000 190 3.7453 0.00000 191 3.8685 0.00000 192 3.8974 0.00000 193 4.1737 0.00000 194 4.1804 0.00000 195 4.3300 0.00000 196 4.3960 0.00000 197 4.4776 0.00000 198 4.4864 0.00000 199 4.6648 0.00000 200 4.6853 0.00000 201 4.8004 0.00000 202 4.8461 0.00000 203 4.8591 0.00000 204 4.9739 0.00000 205 5.0142 0.00000 206 5.0177 0.00000 207 5.0631 0.00000 208 5.2178 0.00000 209 5.2642 0.00000 210 5.3695 0.00000 211 5.3942 0.00000 212 5.5057 0.00000 213 5.5838 0.00000 214 5.6088 0.00000 215 5.6517 0.00000 216 5.6625 0.00000 217 5.6907 0.00000 218 5.7288 0.00000 219 5.7772 0.00000 220 5.8265 0.00000 221 5.8782 0.00000 222 5.8919 0.00000 223 5.9435 0.00000 224 6.0141 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.010 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.045 0.016 -0.002 0.005 -0.003 0.010 0.021 -0.013 -0.015 0.023 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.016 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.010 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.015 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.023 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289192 Edisp (eV): -5.31680 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.30321 79012.12405-85582.49909 -367.77338 356.90701 313.30446 Hartree 83427.49498 83742.52178-77797.93905 -184.28788 180.42302 185.14113 E(xc) -1470.55218 -1470.18705 -1473.91514 -0.87816 0.88270 0.83975 Local ************************159010.19856 517.28028 -505.79612 -474.19507 n-local -842.65046 -835.52436 -856.94903 -3.09129 0.84367 1.01435 augment 206.47116 209.15644 220.28500 2.23919 -2.06973 -1.45843 Kinetic 6058.37239 6084.60053 6271.34913 37.09617 -31.35695 -25.50443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71821 -6.40710 -5.80301 0.07314 -0.19543 0.01897 ------------------------------------------------------------------------------------- Total 3.04095 0.87482 -2.53398 0.65806 -0.36183 -0.83928 in kB 2.62495 0.75515 -2.18734 0.56804 -0.31233 -0.72446 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.409E+01 0.291E+01 0.145E+03 -.351E+01 -.234E+01 -.146E+03 -.577E+00 -.583E+00 0.154E+01 0.301E-03 -.793E-04 -.294E-02 0.409E+01 0.291E+01 0.145E+03 -.351E+01 -.234E+01 -.146E+03 -.577E+00 -.583E+00 0.154E+01 0.301E-03 -.793E-04 -.294E-02 -.596E+00 0.756E+00 -.278E+03 0.335E+00 -.136E+01 0.277E+03 0.242E+00 0.591E+00 0.104E+01 0.298E-03 0.108E-03 0.181E-03 -.596E+00 0.756E+00 -.278E+03 0.335E+00 -.136E+01 0.277E+03 0.242E+00 0.591E+00 0.104E+01 0.298E-03 0.108E-03 0.181E-03 -.104E+02 -.805E+01 -.287E+03 0.883E+01 0.949E+01 0.281E+03 0.156E+01 -.139E+01 0.580E+01 -.569E-04 -.667E-03 0.728E-03 0.409E+01 0.154E+01 0.992E+03 -.535E+01 -.456E+01 -.998E+03 0.123E+01 0.283E+01 0.606E+01 -.707E-04 0.249E-02 -.271E-02 -.104E+02 -.805E+01 -.287E+03 0.883E+01 0.949E+01 0.281E+03 0.156E+01 -.139E+01 0.580E+01 -.569E-04 -.667E-03 0.728E-03 0.409E+01 0.154E+01 0.992E+03 -.535E+01 -.456E+01 -.998E+03 0.123E+01 0.283E+01 0.606E+01 -.707E-04 0.249E-02 -.271E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.219E+02 0.106E+02 0.122E-02 0.303E-03 0.152E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.188E+02 -.165E-02 0.788E-03 -.434E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.219E+02 0.106E+02 0.122E-02 0.303E-03 0.152E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.340E+02 -.250E+02 0.188E+02 -.165E-02 0.788E-03 -.434E-02 -.178E+02 -.909E+02 -.855E+03 0.201E+02 0.102E+03 0.886E+03 -.240E+01 -.111E+02 -.304E+02 0.788E-03 -.120E-02 0.320E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.327E+01 0.424E+02 0.324E+02 0.665E-04 -.862E-02 -.654E-02 -.178E+02 -.909E+02 -.855E+03 0.201E+02 0.102E+03 0.886E+03 -.240E+01 -.111E+02 -.304E+02 0.788E-03 -.120E-02 0.320E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.327E+01 0.424E+02 0.324E+02 0.665E-04 -.862E-02 -.654E-02 0.128E+02 -.201E+03 0.367E+02 -.163E+02 0.242E+03 -.676E+02 0.348E+01 -.406E+02 0.308E+02 0.375E-03 0.117E-02 -.110E-02 0.601E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.496E+01 0.135E+02 -.291E+02 -.237E-02 -.254E-02 -.675E-03 0.128E+02 -.201E+03 0.367E+02 -.163E+02 0.242E+03 -.676E+02 0.348E+01 -.406E+02 0.308E+02 0.375E-03 0.117E-02 -.110E-02 0.601E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.496E+01 0.135E+02 -.291E+02 -.237E-02 -.254E-02 -.675E-03 0.175E+03 0.145E+03 -.245E+03 -.209E+03 -.172E+03 0.238E+03 0.343E+02 0.269E+02 0.711E+01 0.212E-02 0.192E-02 -.585E-03 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.716E+01 0.106E-02 0.172E-02 -.265E-02 0.175E+03 0.145E+03 -.245E+03 -.209E+03 -.172E+03 0.238E+03 0.343E+02 0.269E+02 0.711E+01 0.212E-02 0.192E-02 -.585E-03 -.230E+03 -.105E+03 0.104E+04 0.264E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.716E+01 0.106E-02 0.172E-02 -.265E-02 -.691E+01 -.139E+02 0.197E+03 -.774E+01 0.832E+01 -.233E+03 0.146E+02 0.567E+01 0.354E+02 0.163E-02 -.462E-02 -.381E-02 0.148E+02 0.279E+02 0.589E+03 -.579E+01 -.394E+02 -.563E+03 -.906E+01 0.115E+02 -.267E+02 -.931E-03 -.198E-02 -.581E-02 -.691E+01 -.139E+02 0.197E+03 -.774E+01 0.832E+01 -.233E+03 0.146E+02 0.567E+01 0.354E+02 0.163E-02 -.462E-02 -.381E-02 0.148E+02 0.279E+02 0.589E+03 -.579E+01 -.394E+02 -.563E+03 -.906E+01 0.115E+02 -.267E+02 -.931E-03 -.198E-02 -.581E-02 -.400E+02 0.414E+02 0.942E+02 0.770E+02 -.484E+02 -.770E+02 -.369E+02 0.704E+01 -.172E+02 -.301E-02 -.263E-02 -.744E-02 0.459E+02 -.544E+02 0.734E+03 -.689E+02 0.617E+02 -.723E+03 0.230E+02 -.721E+01 -.114E+02 -.155E-02 -.229E-02 -.263E-02 -.400E+02 0.414E+02 0.942E+02 0.770E+02 -.484E+02 -.770E+02 -.369E+02 0.704E+01 -.172E+02 -.301E-02 -.263E-02 -.744E-02 0.459E+02 -.544E+02 0.734E+03 -.689E+02 0.617E+02 -.723E+03 0.230E+02 -.721E+01 -.114E+02 -.155E-02 -.229E-02 -.263E-02 0.567E+02 -.333E+02 0.168E+03 -.773E+02 0.418E+02 -.137E+03 0.205E+02 -.855E+01 -.312E+02 0.219E-02 0.265E-02 -.701E-02 -.568E+02 -.863E+01 0.522E+03 0.433E+02 -.416E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.212E-02 0.762E-03 -.124E-01 0.567E+02 -.333E+02 0.168E+03 -.773E+02 0.418E+02 -.137E+03 0.205E+02 -.855E+01 -.312E+02 0.219E-02 0.265E-02 -.701E-02 -.568E+02 -.863E+01 0.522E+03 0.433E+02 -.416E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.212E-02 0.762E-03 -.124E-01 0.300E+01 -.805E+01 -.751E+03 -.207E+02 0.997E+01 0.780E+03 0.177E+02 -.190E+01 -.285E+02 0.120E-02 -.258E-02 0.224E-02 0.324E+02 0.698E+01 -.108E+04 -.528E+02 0.101E+02 0.111E+04 0.204E+02 -.171E+02 -.270E+02 -.276E-02 -.167E-02 0.364E-02 0.300E+01 -.805E+01 -.751E+03 -.207E+02 0.997E+01 0.780E+03 0.177E+02 -.190E+01 -.285E+02 0.120E-02 -.258E-02 0.224E-02 0.324E+02 0.698E+01 -.108E+04 -.528E+02 0.101E+02 0.111E+04 0.204E+02 -.171E+02 -.270E+02 -.276E-02 -.167E-02 0.364E-02 0.224E+01 -.221E-01 -.788E+03 0.139E+02 0.230E+01 0.815E+03 -.161E+02 -.224E+01 -.269E+02 0.358E-02 0.447E-02 0.569E-03 -.330E+02 0.130E+02 -.108E+04 0.560E+02 0.391E+01 0.111E+04 -.230E+02 -.170E+02 -.268E+02 -.723E-02 0.448E-02 -.685E-02 0.224E+01 -.221E-01 -.788E+03 0.139E+02 0.230E+01 0.815E+03 -.161E+02 -.224E+01 -.269E+02 0.358E-02 0.447E-02 0.569E-03 -.330E+02 0.130E+02 -.108E+04 0.560E+02 0.391E+01 0.111E+04 -.230E+02 -.170E+02 -.268E+02 -.723E-02 0.448E-02 -.685E-02 -.329E+02 -.388E+02 -.110E+04 0.592E+02 0.485E+02 0.107E+04 -.263E+02 -.969E+01 0.323E+02 0.133E-02 -.785E-03 0.371E-02 0.402E+01 -.108E+02 -.394E+03 -.278E+01 0.263E+02 0.418E+03 -.119E+01 -.155E+02 -.244E+02 -.123E-03 0.135E-02 0.263E-03 -.329E+02 -.388E+02 -.110E+04 0.592E+02 0.485E+02 0.107E+04 -.263E+02 -.969E+01 0.323E+02 0.133E-02 -.785E-03 0.371E-02 0.402E+01 -.108E+02 -.394E+03 -.278E+01 0.263E+02 0.418E+03 -.119E+01 -.155E+02 -.244E+02 -.123E-03 0.135E-02 0.263E-03 0.109E+02 -.527E+02 -.242E+02 -.127E+02 0.590E+02 0.293E+02 0.186E+01 -.634E+01 -.509E+01 0.120E-04 0.147E-03 -.570E-03 0.117E+01 0.114E+02 0.174E+03 0.537E+00 -.142E+02 -.178E+03 -.172E+01 0.283E+01 0.453E+01 -.823E-05 -.112E-03 -.912E-03 0.109E+02 -.527E+02 -.242E+02 -.127E+02 0.590E+02 0.293E+02 0.186E+01 -.634E+01 -.509E+01 0.120E-04 0.147E-03 -.570E-03 0.117E+01 0.114E+02 0.174E+03 0.537E+00 -.142E+02 -.178E+03 -.172E+01 0.283E+01 0.453E+01 -.823E-05 -.112E-03 -.912E-03 -.505E+02 0.320E+02 -.489E+01 0.567E+02 -.365E+02 0.825E+01 -.620E+01 0.447E+01 -.331E+01 0.291E-04 -.135E-03 -.996E-03 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.285E+02 -.136E+03 0.539E+01 -.500E+01 0.216E+01 -.128E-03 -.761E-04 -.867E-03 -.505E+02 0.320E+02 -.489E+01 0.567E+02 -.365E+02 0.825E+01 -.620E+01 0.447E+01 -.331E+01 0.291E-04 -.135E-03 -.996E-03 0.411E+02 -.235E+02 0.134E+03 -.465E+02 0.285E+02 -.136E+03 0.539E+01 -.500E+01 0.216E+01 -.128E-03 -.761E-04 -.867E-03 0.561E+02 0.532E+02 0.471E+02 -.624E+02 -.586E+02 -.490E+02 0.623E+01 0.531E+01 0.191E+01 -.712E-04 -.195E-03 -.125E-02 -.351E+02 -.241E+02 0.113E+03 0.412E+02 0.280E+02 -.113E+03 -.607E+01 -.385E+01 -.335E+00 -.285E-03 -.139E-03 -.830E-03 0.561E+02 0.532E+02 0.471E+02 -.624E+02 -.586E+02 -.490E+02 0.623E+01 0.531E+01 0.191E+01 -.712E-04 -.195E-03 -.125E-02 -.351E+02 -.241E+02 0.113E+03 0.412E+02 0.280E+02 -.113E+03 -.607E+01 -.385E+01 -.335E+00 -.285E-03 -.139E-03 -.830E-03 0.254E+02 -.552E+02 0.258E+02 -.284E+02 0.622E+02 -.268E+02 0.298E+01 -.707E+01 0.975E+00 -.165E-03 0.158E-03 -.120E-02 -.873E+01 0.223E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.612E+00 0.548E+01 0.475E+01 -.779E-04 0.666E-04 -.567E-03 0.254E+02 -.552E+02 0.258E+02 -.284E+02 0.622E+02 -.268E+02 0.298E+01 -.707E+01 0.975E+00 -.165E-03 0.158E-03 -.120E-02 -.873E+01 0.223E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.612E+00 0.548E+01 0.475E+01 -.779E-04 0.666E-04 -.567E-03 -.671E+02 -.215E+02 0.753E+02 0.742E+02 0.232E+02 -.785E+02 -.712E+01 -.163E+01 0.321E+01 0.104E-03 0.217E-03 -.141E-02 0.133E+01 -.273E+01 0.162E+03 -.476E+01 0.329E+01 -.167E+03 0.344E+01 -.558E+00 0.475E+01 0.815E-04 0.175E-03 -.129E-02 -.671E+02 -.215E+02 0.753E+02 0.742E+02 0.232E+02 -.785E+02 -.712E+01 -.163E+01 0.321E+01 0.104E-03 0.217E-03 -.141E-02 0.133E+01 -.273E+01 0.162E+03 -.476E+01 0.329E+01 -.167E+03 0.344E+01 -.558E+00 0.475E+01 0.815E-04 0.175E-03 -.129E-02 0.295E+02 0.249E+02 0.818E+02 -.316E+02 -.286E+02 -.855E+02 0.212E+01 0.368E+01 0.373E+01 -.468E-04 -.126E-03 -.157E-02 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.367E+02 -.116E+03 -.687E+01 -.389E+01 0.159E+01 0.112E-03 0.594E-04 -.145E-02 0.295E+02 0.249E+02 0.818E+02 -.316E+02 -.286E+02 -.855E+02 0.212E+01 0.368E+01 0.373E+01 -.468E-04 -.126E-03 -.157E-02 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.367E+02 -.116E+03 -.687E+01 -.389E+01 0.159E+01 0.112E-03 0.594E-04 -.145E-02 0.367E+01 -.201E+02 -.387E+02 -.488E+01 0.244E+02 0.330E+02 0.125E+01 -.419E+01 0.574E+01 -.485E-04 0.582E-04 0.218E-03 0.158E+02 0.633E+02 -.151E+03 -.161E+02 -.706E+02 0.148E+03 0.323E+00 0.726E+01 0.229E+01 -.657E-04 0.419E-03 0.345E-03 0.367E+01 -.201E+02 -.387E+02 -.488E+01 0.244E+02 0.330E+02 0.125E+01 -.419E+01 0.574E+01 -.485E-04 0.582E-04 0.218E-03 0.158E+02 0.633E+02 -.151E+03 -.161E+02 -.706E+02 0.148E+03 0.323E+00 0.726E+01 0.229E+01 -.657E-04 0.419E-03 0.345E-03 -.499E+02 0.131E+02 -.103E+03 0.563E+02 -.171E+02 0.102E+03 -.630E+01 0.393E+01 0.139E+01 -.110E-03 0.120E-03 0.361E-03 -.505E+02 -.189E+02 -.148E+03 0.567E+02 0.212E+02 0.145E+03 -.626E+01 -.235E+01 0.314E+01 -.324E-03 -.199E-03 0.307E-03 -.499E+02 0.131E+02 -.103E+03 0.563E+02 -.171E+02 0.102E+03 -.630E+01 0.393E+01 0.139E+01 -.110E-03 0.120E-03 0.361E-03 -.505E+02 -.189E+02 -.148E+03 0.567E+02 0.212E+02 0.145E+03 -.626E+01 -.235E+01 0.314E+01 -.324E-03 -.199E-03 0.307E-03 0.467E+02 0.148E+02 -.104E+03 -.526E+02 -.187E+02 0.102E+03 0.594E+01 0.393E+01 0.165E+01 -.714E-04 -.127E-04 0.147E-03 0.529E+02 -.188E+02 -.147E+03 -.595E+02 0.213E+02 0.144E+03 0.653E+01 -.250E+01 0.314E+01 -.584E-03 0.291E-03 -.304E-03 0.467E+02 0.148E+02 -.104E+03 -.526E+02 -.187E+02 0.102E+03 0.594E+01 0.393E+01 0.165E+01 -.714E-04 -.127E-04 0.147E-03 0.529E+02 -.188E+02 -.147E+03 -.595E+02 0.213E+02 0.144E+03 0.653E+01 -.250E+01 0.314E+01 -.584E-03 0.291E-03 -.304E-03 -.393E+01 -.135E+02 -.496E+02 0.504E+01 0.174E+02 0.445E+02 -.115E+01 -.382E+01 0.514E+01 0.576E-04 -.100E-03 0.577E-03 -.109E+02 0.662E+02 -.153E+03 0.108E+02 -.737E+02 0.151E+03 0.107E+00 0.747E+01 0.212E+01 -.312E-03 -.104E-02 -.493E-03 -.393E+01 -.135E+02 -.496E+02 0.504E+01 0.174E+02 0.445E+02 -.115E+01 -.382E+01 0.514E+01 0.576E-04 -.100E-03 0.577E-03 -.109E+02 0.662E+02 -.153E+03 0.108E+02 -.737E+02 0.151E+03 0.107E+00 0.747E+01 0.212E+01 -.312E-03 -.104E-02 -.493E-03 0.667E+02 -.463E+02 -.211E+03 -.735E+02 0.509E+02 0.213E+03 0.674E+01 -.455E+01 -.220E+01 -.800E-04 0.477E-04 0.411E-03 0.374E+02 0.115E+02 -.600E+01 -.440E+02 -.132E+02 0.209E+01 0.663E+01 0.170E+01 0.386E+01 0.603E-04 -.410E-05 0.111E-03 0.667E+02 -.463E+02 -.211E+03 -.735E+02 0.509E+02 0.213E+03 0.674E+01 -.455E+01 -.220E+01 -.800E-04 0.477E-04 0.411E-03 0.374E+02 0.115E+02 -.600E+01 -.440E+02 -.132E+02 0.209E+01 0.663E+01 0.170E+01 0.386E+01 0.603E-04 -.411E-05 0.111E-03 -.161E+02 0.541E+02 -.244E+03 0.176E+02 -.600E+02 0.250E+03 -.160E+01 0.587E+01 -.589E+01 0.260E-03 -.901E-04 0.354E-03 -.332E+02 0.220E+02 -.521E+01 0.395E+02 -.247E+02 0.129E+01 -.632E+01 0.267E+01 0.391E+01 -.129E-03 -.437E-05 0.574E-04 -.161E+02 0.541E+02 -.244E+03 0.176E+02 -.600E+02 0.250E+03 -.160E+01 0.587E+01 -.589E+01 0.260E-03 -.901E-04 0.354E-03 -.332E+02 0.220E+02 -.521E+01 0.395E+02 -.247E+02 0.129E+01 -.632E+01 0.267E+01 0.391E+01 -.129E-03 -.436E-05 0.574E-04 ----------------------------------------------------------------------------------------------- -.102E+01 0.482E+02 0.148E+03 0.171E-12 0.259E-12 -.170E-11 0.103E+01 -.481E+02 -.148E+03 -.652E-02 -.158E-01 -.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25994 -0.10633 15.12198 -0.002607 0.009274 0.005899 3.34530 4.84397 15.12198 -0.002607 0.009274 0.005899 6.98602 9.12991 21.22421 -0.021237 -0.023155 0.002477 3.38078 4.17961 21.22421 -0.021237 -0.023155 0.002477 3.25969 8.19070 19.01843 0.040053 0.051396 -0.053356 3.79811 1.51196 12.62535 -0.022296 -0.187788 0.007410 6.86492 3.24041 19.01843 0.040053 0.051396 -0.053356 0.19288 6.46226 12.62535 -0.022296 -0.187788 0.007410 0.89820 2.45577 18.77557 -0.020883 -0.007730 -0.011916 6.29373 7.38311 12.30078 0.037619 0.036330 0.003645 4.50344 7.40607 18.77557 -0.020883 -0.007730 -0.011916 2.68850 2.43281 12.30078 0.037619 0.036330 0.003645 3.36880 8.74982 20.48217 -0.028669 0.007741 0.006283 3.89115 0.34428 11.78182 0.013458 0.085161 -0.001261 6.97403 3.79953 20.48217 -0.028669 0.007741 0.006283 0.28591 5.29458 11.78182 0.013458 0.085161 -0.001261 3.10156 9.32984 18.14181 0.000533 -0.023503 -0.002813 3.55422 0.99331 14.09888 0.018031 0.068835 -0.000146 6.70680 4.37955 18.14181 0.000533 -0.023503 -0.002813 -0.05101 5.94360 14.09888 0.018031 0.068835 -0.000146 2.10281 7.26748 18.99557 -0.031779 0.006376 -0.041098 5.09410 2.28810 12.69739 -0.058975 0.012576 -0.039946 5.70805 2.31719 18.99557 -0.031779 0.006376 -0.041098 1.48886 7.23839 12.69739 -0.058975 0.012576 -0.039946 1.10520 0.62060 16.54124 -0.016199 0.034390 0.021591 5.40527 8.78364 14.21067 -0.021631 0.024673 -0.089350 4.71044 5.57090 16.54124 -0.016199 0.034390 0.021591 1.80004 3.83335 14.21067 -0.021631 0.024673 -0.089350 1.83331 5.23565 16.63432 0.044465 0.060139 -0.004536 4.86333 4.60572 13.87471 0.012608 0.026372 0.024399 5.43854 0.28536 16.63432 0.044465 0.060139 -0.004536 1.25809 9.55601 13.87471 0.012608 0.026372 0.024399 0.52206 7.70927 15.87507 0.002137 -0.038661 -0.048789 6.70104 1.90801 14.61852 0.025366 -0.031688 0.059420 4.12729 2.75897 15.87507 0.002137 -0.038661 -0.048789 3.09580 6.85830 14.61852 0.025366 -0.031688 0.059420 1.29284 0.58984 20.64949 -0.040751 0.005879 -0.047695 1.30022 7.89180 21.98455 0.015263 -0.034042 0.025712 4.89807 5.54013 20.64949 -0.040751 0.005879 -0.047695 4.90545 2.94150 21.98455 0.015263 -0.034042 0.025712 1.80074 5.48600 20.78957 0.028111 0.034137 0.016198 1.87094 2.92544 22.00555 -0.020392 -0.072389 -0.012464 5.40597 0.53571 20.78957 0.028111 0.034137 0.016198 5.47618 7.87573 22.00555 -0.020392 -0.072389 -0.012464 3.48315 5.11432 23.14976 -0.044486 0.024647 -0.013007 3.31125 3.33832 19.41522 0.048031 -0.004679 -0.023396 7.08839 0.16402 23.14976 -0.044486 0.024647 -0.013007 6.91648 8.28862 19.41522 0.048031 -0.004679 -0.023396 0.90174 1.35057 17.15298 0.027527 -0.026051 0.000277 5.73239 8.25684 13.36763 -0.008113 0.019523 0.063369 4.50698 6.30087 17.15298 0.027527 -0.026051 0.000277 2.12716 3.30654 13.36763 -0.008113 0.019523 0.063369 1.82831 0.10903 16.94869 0.025917 -0.023802 0.027259 4.71220 9.43516 13.92049 0.037423 -0.027446 0.028391 5.43354 5.05933 16.94869 0.025917 -0.023802 0.027259 1.10696 4.48486 13.92049 0.037423 -0.027446 0.028391 1.10157 4.63461 16.40926 -0.025912 -0.047286 -0.037374 5.71614 5.13105 13.91388 -0.019087 -0.019753 -0.009054 4.70680 9.58491 16.40926 -0.025912 -0.047286 -0.037374 2.11091 0.18076 13.91388 -0.019087 -0.019753 -0.009054 1.43389 6.13532 16.49939 0.040867 -0.067320 0.028307 4.96193 3.84419 13.23089 0.011996 0.001883 -0.004451 5.03912 1.18502 16.49939 0.040867 -0.067320 0.028307 1.35669 8.79448 13.23089 0.011996 0.001883 -0.004451 1.40224 7.90611 15.47498 -0.021251 0.009895 -0.001082 6.09677 2.01710 13.78225 -0.010407 -0.006988 -0.022753 5.00748 2.95581 15.47498 -0.021251 0.009895 -0.001082 2.49154 6.96739 13.78225 -0.010407 -0.006988 -0.022753 0.16225 7.02655 15.16444 0.004167 0.041710 0.020157 0.32686 2.38280 14.41219 -0.002605 0.007599 0.006421 3.76749 2.07625 15.16444 0.004167 0.041710 0.020157 3.93210 7.33310 14.41219 -0.002605 0.007599 0.006421 1.12757 1.17076 19.84449 0.023164 0.020974 0.044837 1.26616 6.94732 21.67463 -0.016440 0.026947 -0.007514 4.73280 6.12106 19.84449 0.023164 0.020974 0.044837 4.87140 1.99702 21.67463 -0.016440 0.026947 -0.007514 2.11949 0.07197 20.45366 0.026752 -0.008007 0.001648 2.14553 8.19984 21.54674 -0.051183 0.002597 0.021924 5.72473 5.02227 20.45366 0.026752 -0.008007 0.001648 5.75077 3.24954 21.54674 -0.051183 0.002597 0.021924 0.99155 4.94606 20.55495 -0.005441 0.006695 0.010072 1.02766 3.24183 21.58796 -0.010981 -0.028942 0.000907 4.59678 -0.00424 20.55495 -0.005441 0.006695 0.010072 4.63290 8.19213 21.58796 -0.010981 -0.028942 0.000907 1.97280 6.09132 19.98462 -0.015579 0.014065 -0.005568 1.85319 1.97568 21.72110 0.030954 0.020021 -0.000959 5.57804 1.14102 19.98462 -0.015579 0.014065 -0.005568 5.45842 6.92597 21.72110 0.030954 0.020021 -0.000959 2.69844 5.62023 23.42412 0.032424 0.002446 0.006375 2.48200 3.11636 18.92683 0.002602 0.023175 -0.008543 6.30368 0.66993 23.42412 0.032424 0.002446 0.006375 6.08724 8.06665 18.92683 0.002602 0.023175 -0.008543 0.03581 -0.50287 23.83952 -0.002330 -0.018127 0.039851 0.49127 7.94865 18.92222 -0.030236 0.011902 0.014241 3.64104 4.44742 23.83952 -0.002330 -0.018127 0.039851 4.09650 2.99836 18.92222 -0.030236 0.011902 0.014241 ----------------------------------------------------------------------------------- total drift: -0.001743 -0.000395 -0.000559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7427327760 eV energy without entropy= -504.7427327753 energy(sigma->0) = -504.74273278 d Force = 0.9351052E-03[ 0.462E-06, 0.187E-02] d Energy = 0.9320557E-03 0.305E-05 d Force = 0.3022157E+01[ 0.303E+01, 0.301E+01] d Ewald = 0.3022161E+01-0.460E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1493808E-02 (-0.1184094E+00) number of electron 319.9999988 magnetization augmentation part 24.2937237 magnetization free energy = -0.499427424423E+03 energy without entropy= -0.499427424422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1945571E-02 (-0.2466500E-02) number of electron 319.9999988 magnetization augmentation part 24.2937457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 0.9065 free energy = -0.499429369994E+03 energy without entropy= -0.499429369993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1726302E-03 (-0.6827605E-04) number of electron 319.9999988 magnetization augmentation part 24.2933838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 0.9691 1.5134 free energy = -0.499429197363E+03 energy without entropy= -0.499429197363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3226180E-04 (-0.3208673E-04) number of electron 319.9999988 magnetization augmentation part 24.2938277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.1944 0.9277 0.9277 free energy = -0.499429165102E+03 energy without entropy= -0.499429165101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4586072E-05 (-0.4812474E-05) number of electron 319.9999988 magnetization augmentation part 24.2938277 magnetization free energy = -0.499429169688E+03 energy without entropy= -0.499429169687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6623 2 -41.6623 3 -44.5880 4 -44.5880 5-100.1075 6 -96.0320 7-100.1075 8 -96.0320 9 -79.8818 10 -75.6904 11 -79.8818 12 -75.6904 13 -80.2094 14 -75.3035 15 -80.2094 16 -75.3035 17 -79.4384 18 -76.1665 19 -79.4384 20 -76.1665 21 -79.7794 22 -75.9456 23 -79.7794 24 -75.9456 25 -78.5848 26 -77.0898 27 -78.5848 28 -77.0898 29 -78.3590 30 -76.6679 31 -78.3590 32 -76.6679 33 -77.5328 34 -77.2650 35 -77.5328 36 -77.2650 37 -80.7794 38 -80.7322 39 -80.7794 40 -80.7322 41 -80.6794 42 -80.5736 43 -80.6794 44 -80.5736 45 -81.6467 46 -79.9081 47 -81.6467 48 -79.9081 49 -42.5074 50 -39.3789 51 -42.5074 52 -39.3789 53 -42.3884 54 -40.5047 55 -42.3884 56 -40.5047 57 -42.2996 58 -39.8556 59 -42.2996 60 -39.8556 61 -41.7139 62 -39.7762 63 -41.7139 64 -39.7762 65 -41.3655 66 -39.7345 67 -41.3655 68 -39.7345 69 -39.9437 70 -40.9765 71 -39.9437 72 -40.9765 73 -43.8000 74 -44.1915 75 -43.8000 76 -44.1915 77 -44.1531 78 -44.1015 79 -44.1531 80 -44.1015 81 -44.0052 82 -44.1238 83 -44.0052 84 -44.1238 85 -43.4391 86 -44.0567 87 -43.4391 88 -44.0567 89 -45.5109 90 -43.2802 91 -45.5109 92 -43.2802 93 -45.4628 94 -43.2796 95 -45.4628 96 -43.2796 E-fermi : -1.7204 XC(G=0): -4.2366 alpha+bet : -3.1374 Fermi energy: -1.7204124931 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5620 2.00000 2 -28.5440 2.00000 3 -26.3608 2.00000 4 -26.3514 2.00000 5 -25.7230 2.00000 6 -25.6252 2.00000 7 -25.5303 2.00000 8 -25.4449 2.00000 9 -25.4323 2.00000 10 -25.2017 2.00000 11 -25.0732 2.00000 12 -25.0290 2.00000 13 -24.6472 2.00000 14 -24.6356 2.00000 15 -24.4272 2.00000 16 -24.4119 2.00000 17 -24.4051 2.00000 18 -24.3872 2.00000 19 -24.3452 2.00000 20 -24.3388 2.00000 21 -24.1766 2.00000 22 -24.0685 2.00000 23 -23.3404 2.00000 24 -23.3202 2.00000 25 -23.0899 2.00000 26 -23.0892 2.00000 27 -22.1367 2.00000 28 -22.1360 2.00000 29 -21.8197 2.00000 30 -21.8124 2.00000 31 -21.6139 2.00000 32 -21.5342 2.00000 33 -21.3216 2.00000 34 -21.2094 2.00000 35 -20.3727 2.00000 36 -20.3130 2.00000 37 -20.2887 2.00000 38 -20.2546 2.00000 39 -20.0872 2.00000 40 -20.0165 2.00000 41 -14.8773 2.00000 42 -14.4796 2.00000 43 -14.2048 2.00000 44 -14.1810 2.00000 45 -13.8821 2.00000 46 -13.7558 2.00000 47 -13.4894 2.00000 48 -13.1473 2.00000 49 -12.9720 2.00000 50 -12.8890 2.00000 51 -12.8799 2.00000 52 -12.8269 2.00000 53 -12.6015 2.00000 54 -12.5658 2.00000 55 -12.0934 2.00000 56 -11.8825 2.00000 57 -11.7739 2.00000 58 -11.6449 2.00000 59 -11.5858 2.00000 60 -11.3306 2.00000 61 -11.2767 2.00000 62 -11.2352 2.00000 63 -11.0071 2.00000 64 -10.8323 2.00000 65 -10.7980 2.00000 66 -10.7647 2.00000 67 -10.6975 2.00000 68 -10.6738 2.00000 69 -10.6193 2.00000 70 -10.4860 2.00000 71 -10.4310 2.00000 72 -10.2230 2.00000 73 -10.1507 2.00000 74 -10.0513 2.00000 75 -10.0357 2.00000 76 -10.0184 2.00000 77 -9.9811 2.00000 78 -9.7673 2.00000 79 -9.7605 2.00000 80 -9.7542 2.00000 81 -9.7278 2.00000 82 -9.6197 2.00000 83 -9.6076 2.00000 84 -9.4843 2.00000 85 -9.1769 2.00000 86 -8.8968 2.00000 87 -8.7218 2.00000 88 -8.7187 2.00000 89 -8.5148 2.00000 90 -8.5021 2.00000 91 -8.5011 2.00000 92 -8.3769 2.00000 93 -8.3744 2.00000 94 -8.3471 2.00000 95 -8.2146 2.00000 96 -8.1485 2.00000 97 -8.1045 2.00000 98 -8.0614 2.00000 99 -7.9859 2.00000 100 -7.9777 2.00000 101 -7.9109 2.00000 102 -7.9090 2.00000 103 -7.8898 2.00000 104 -7.8589 2.00000 105 -7.8130 2.00000 106 -7.8007 2.00000 107 -7.7701 2.00000 108 -7.7464 2.00000 109 -7.7442 2.00000 110 -7.5328 2.00000 111 -7.5114 2.00000 112 -7.4601 2.00000 113 -7.4534 2.00000 114 -7.3212 2.00000 115 -7.1261 2.00000 116 -6.9280 2.00000 117 -6.8007 2.00000 118 -6.7693 2.00000 119 -6.7619 2.00000 120 -6.7206 2.00000 121 -6.7094 2.00000 122 -6.6963 2.00000 123 -6.4796 2.00000 124 -6.4689 2.00000 125 -6.3544 2.00000 126 -6.3287 2.00000 127 -6.2532 2.00000 128 -6.2475 2.00000 129 -6.2011 2.00000 130 -6.0535 2.00000 131 -6.0431 2.00000 132 -6.0008 2.00000 133 -5.4163 2.00000 134 -5.3219 2.00000 135 -5.2987 2.00000 136 -5.1886 2.00000 137 -5.0058 2.00000 138 -4.9501 2.00000 139 -4.8283 2.00000 140 -4.7465 2.00000 141 -4.4991 2.00000 142 -4.4872 2.00000 143 -4.4132 2.00000 144 -4.2774 2.00000 145 -4.2688 2.00000 146 -4.1427 2.00000 147 -3.9295 2.00000 148 -3.9003 2.00000 149 -3.8146 2.00000 150 -3.7917 2.00000 151 -3.7045 2.00000 152 -3.6718 2.00000 153 -3.5734 2.00000 154 -3.4318 2.00000 155 -2.4593 2.00000 156 -2.4011 2.00000 157 -2.2479 2.00000 158 -2.1469 2.00000 159 -1.9531 2.00000 160 -1.9282 2.00000 161 -1.5160 0.00000 162 -0.3206 0.00000 163 -0.0030 0.00000 164 0.3671 0.00000 165 1.0687 0.00000 166 1.2323 0.00000 167 1.4741 0.00000 168 1.8550 0.00000 169 1.9539 0.00000 170 1.9797 0.00000 171 1.9805 0.00000 172 2.1972 0.00000 173 2.4496 0.00000 174 2.5358 0.00000 175 2.6702 0.00000 176 2.7465 0.00000 177 2.8332 0.00000 178 2.9529 0.00000 179 2.9739 0.00000 180 2.9851 0.00000 181 3.0047 0.00000 182 3.1586 0.00000 183 3.1658 0.00000 184 3.2589 0.00000 185 3.3184 0.00000 186 3.4823 0.00000 187 3.5637 0.00000 188 3.7531 0.00000 189 3.7661 0.00000 190 3.7765 0.00000 191 3.7928 0.00000 192 3.9405 0.00000 193 4.1183 0.00000 194 4.1351 0.00000 195 4.1513 0.00000 196 4.2125 0.00000 197 4.3022 0.00000 198 4.4624 0.00000 199 4.5178 0.00000 200 4.6542 0.00000 201 4.7132 0.00000 202 4.8917 0.00000 203 4.9652 0.00000 204 5.0317 0.00000 205 5.1848 0.00000 206 5.2335 0.00000 207 5.2784 0.00000 208 5.2928 0.00000 209 5.3062 0.00000 210 5.3679 0.00000 211 5.4704 0.00000 212 5.4928 0.00000 213 5.5308 0.00000 214 5.5903 0.00000 215 5.6460 0.00000 216 5.6707 0.00000 217 5.7577 0.00000 218 5.7809 0.00000 219 5.8265 0.00000 220 5.8831 0.00000 221 5.9027 0.00000 222 5.9658 0.00000 223 5.9693 0.00000 224 6.0645 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5553 2.00000 2 -28.5463 2.00000 3 -26.3580 2.00000 4 -26.3532 2.00000 5 -25.7046 2.00000 6 -25.6583 2.00000 7 -25.5040 2.00000 8 -25.4639 2.00000 9 -25.3869 2.00000 10 -25.2723 2.00000 11 -25.0668 2.00000 12 -25.0460 2.00000 13 -24.7016 2.00000 14 -24.6870 2.00000 15 -24.4577 2.00000 16 -24.4425 2.00000 17 -24.4208 2.00000 18 -24.4097 2.00000 19 -24.2374 2.00000 20 -24.2014 2.00000 21 -24.1524 2.00000 22 -24.0702 2.00000 23 -23.3358 2.00000 24 -23.3255 2.00000 25 -23.0905 2.00000 26 -23.0901 2.00000 27 -22.1331 2.00000 28 -22.1323 2.00000 29 -21.8504 2.00000 30 -21.8499 2.00000 31 -21.5690 2.00000 32 -21.5284 2.00000 33 -21.2837 2.00000 34 -21.2311 2.00000 35 -20.3537 2.00000 36 -20.3184 2.00000 37 -20.2931 2.00000 38 -20.2814 2.00000 39 -20.0641 2.00000 40 -20.0288 2.00000 41 -14.8563 2.00000 42 -14.6811 2.00000 43 -14.1994 2.00000 44 -14.1870 2.00000 45 -13.8875 2.00000 46 -13.8077 2.00000 47 -13.3442 2.00000 48 -13.3053 2.00000 49 -13.1203 2.00000 50 -13.0397 2.00000 51 -12.7852 2.00000 52 -12.7602 2.00000 53 -12.5794 2.00000 54 -12.5090 2.00000 55 -12.0030 2.00000 56 -11.9461 2.00000 57 -11.6035 2.00000 58 -11.5199 2.00000 59 -11.4972 2.00000 60 -11.2996 2.00000 61 -11.2361 2.00000 62 -11.2216 2.00000 63 -10.9730 2.00000 64 -10.8375 2.00000 65 -10.8367 2.00000 66 -10.7818 2.00000 67 -10.7063 2.00000 68 -10.6537 2.00000 69 -10.6066 2.00000 70 -10.5123 2.00000 71 -10.2964 2.00000 72 -10.2184 2.00000 73 -10.1047 2.00000 74 -10.0607 2.00000 75 -10.0269 2.00000 76 -9.9945 2.00000 77 -9.9693 2.00000 78 -9.9671 2.00000 79 -9.7616 2.00000 80 -9.7460 2.00000 81 -9.6956 2.00000 82 -9.5908 2.00000 83 -9.5641 2.00000 84 -9.4617 2.00000 85 -9.1224 2.00000 86 -8.8946 2.00000 87 -8.8232 2.00000 88 -8.7385 2.00000 89 -8.5805 2.00000 90 -8.5629 2.00000 91 -8.4020 2.00000 92 -8.3811 2.00000 93 -8.3396 2.00000 94 -8.3043 2.00000 95 -8.2195 2.00000 96 -8.1352 2.00000 97 -8.0875 2.00000 98 -8.0862 2.00000 99 -8.0510 2.00000 100 -8.0474 2.00000 101 -8.0250 2.00000 102 -7.9787 2.00000 103 -7.9404 2.00000 104 -7.8411 2.00000 105 -7.8253 2.00000 106 -7.7827 2.00000 107 -7.7309 2.00000 108 -7.6973 2.00000 109 -7.6516 2.00000 110 -7.5260 2.00000 111 -7.5043 2.00000 112 -7.4914 2.00000 113 -7.4484 2.00000 114 -7.4454 2.00000 115 -7.0692 2.00000 116 -7.0233 2.00000 117 -6.8283 2.00000 118 -6.8167 2.00000 119 -6.7441 2.00000 120 -6.7265 2.00000 121 -6.6755 2.00000 122 -6.6169 2.00000 123 -6.4254 2.00000 124 -6.3990 2.00000 125 -6.3537 2.00000 126 -6.3508 2.00000 127 -6.2843 2.00000 128 -6.2275 2.00000 129 -6.2018 2.00000 130 -6.1669 2.00000 131 -6.1150 2.00000 132 -6.0909 2.00000 133 -5.3966 2.00000 134 -5.3554 2.00000 135 -5.2966 2.00000 136 -5.2097 2.00000 137 -4.9851 2.00000 138 -4.9513 2.00000 139 -4.8123 2.00000 140 -4.7790 2.00000 141 -4.4980 2.00000 142 -4.4878 2.00000 143 -4.3607 2.00000 144 -4.3084 2.00000 145 -4.2718 2.00000 146 -4.2192 2.00000 147 -3.9439 2.00000 148 -3.9373 2.00000 149 -3.7778 2.00000 150 -3.7700 2.00000 151 -3.7025 2.00000 152 -3.6964 2.00000 153 -3.5266 2.00000 154 -3.4569 2.00000 155 -2.4306 2.00000 156 -2.4034 2.00000 157 -2.2191 2.00000 158 -2.1692 2.00000 159 -1.9538 2.00000 160 -1.9421 2.00000 161 -1.1650 0.00000 162 -0.4445 0.00000 163 0.3408 0.00000 164 0.3859 0.00000 165 0.7931 0.00000 166 1.1258 0.00000 167 1.5644 0.00000 168 1.5909 0.00000 169 1.7530 0.00000 170 1.8653 0.00000 171 2.1916 0.00000 172 2.3337 0.00000 173 2.4446 0.00000 174 2.4673 0.00000 175 2.5892 0.00000 176 2.7142 0.00000 177 2.7615 0.00000 178 2.9096 0.00000 179 3.0293 0.00000 180 3.0760 0.00000 181 3.1300 0.00000 182 3.1352 0.00000 183 3.2888 0.00000 184 3.3383 0.00000 185 3.3693 0.00000 186 3.4756 0.00000 187 3.5071 0.00000 188 3.7333 0.00000 189 3.7346 0.00000 190 3.8371 0.00000 191 3.8955 0.00000 192 4.0494 0.00000 193 4.1554 0.00000 194 4.2146 0.00000 195 4.2707 0.00000 196 4.3533 0.00000 197 4.4992 0.00000 198 4.5124 0.00000 199 4.6190 0.00000 200 4.6450 0.00000 201 4.8094 0.00000 202 4.8148 0.00000 203 4.9053 0.00000 204 4.9754 0.00000 205 5.0093 0.00000 206 5.1190 0.00000 207 5.1677 0.00000 208 5.1990 0.00000 209 5.3017 0.00000 210 5.4134 0.00000 211 5.4210 0.00000 212 5.5260 0.00000 213 5.5284 0.00000 214 5.5542 0.00000 215 5.6653 0.00000 216 5.6727 0.00000 217 5.7576 0.00000 218 5.7915 0.00000 219 5.8201 0.00000 220 5.8450 0.00000 221 5.9138 0.00000 222 5.9268 0.00000 223 6.0316 0.00000 224 6.0362 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5530 2.00000 2 -28.5530 2.00000 3 -26.3560 2.00000 4 -26.3560 2.00000 5 -25.6689 2.00000 6 -25.6689 2.00000 7 -25.5471 2.00000 8 -25.5471 2.00000 9 -25.2313 2.00000 10 -25.2313 2.00000 11 -25.0886 2.00000 12 -25.0886 2.00000 13 -24.6392 2.00000 14 -24.6392 2.00000 15 -24.4163 2.00000 16 -24.4163 2.00000 17 -24.3991 2.00000 18 -24.3991 2.00000 19 -24.3430 2.00000 20 -24.3430 2.00000 21 -24.1178 2.00000 22 -24.1178 2.00000 23 -23.3306 2.00000 24 -23.3306 2.00000 25 -23.0897 2.00000 26 -23.0897 2.00000 27 -22.1364 2.00000 28 -22.1364 2.00000 29 -21.8175 2.00000 30 -21.8175 2.00000 31 -21.5717 2.00000 32 -21.5717 2.00000 33 -21.2697 2.00000 34 -21.2697 2.00000 35 -20.3390 2.00000 36 -20.3390 2.00000 37 -20.2707 2.00000 38 -20.2707 2.00000 39 -20.0530 2.00000 40 -20.0530 2.00000 41 -14.7305 2.00000 42 -14.7305 2.00000 43 -14.1936 2.00000 44 -14.1936 2.00000 45 -13.6470 2.00000 46 -13.6470 2.00000 47 -13.4537 2.00000 48 -13.4537 2.00000 49 -12.9163 2.00000 50 -12.9163 2.00000 51 -12.8700 2.00000 52 -12.8700 2.00000 53 -12.6245 2.00000 54 -12.6245 2.00000 55 -11.9354 2.00000 56 -11.9354 2.00000 57 -11.6420 2.00000 58 -11.6420 2.00000 59 -11.5058 2.00000 60 -11.5058 2.00000 61 -11.2710 2.00000 62 -11.2710 2.00000 63 -10.8995 2.00000 64 -10.8995 2.00000 65 -10.7817 2.00000 66 -10.7817 2.00000 67 -10.7354 2.00000 68 -10.7354 2.00000 69 -10.6021 2.00000 70 -10.6021 2.00000 71 -10.2885 2.00000 72 -10.2885 2.00000 73 -10.0796 2.00000 74 -10.0796 2.00000 75 -10.0238 2.00000 76 -10.0238 2.00000 77 -9.8376 2.00000 78 -9.8376 2.00000 79 -9.7404 2.00000 80 -9.7404 2.00000 81 -9.6994 2.00000 82 -9.6994 2.00000 83 -9.5774 2.00000 84 -9.5774 2.00000 85 -8.9899 2.00000 86 -8.9899 2.00000 87 -8.7193 2.00000 88 -8.7193 2.00000 89 -8.5254 2.00000 90 -8.5254 2.00000 91 -8.4623 2.00000 92 -8.4623 2.00000 93 -8.3530 2.00000 94 -8.3530 2.00000 95 -8.1645 2.00000 96 -8.1645 2.00000 97 -8.0804 2.00000 98 -8.0804 2.00000 99 -8.0283 2.00000 100 -8.0283 2.00000 101 -7.9556 2.00000 102 -7.9556 2.00000 103 -7.8491 2.00000 104 -7.8491 2.00000 105 -7.7686 2.00000 106 -7.7686 2.00000 107 -7.7420 2.00000 108 -7.7420 2.00000 109 -7.5631 2.00000 110 -7.5631 2.00000 111 -7.4875 2.00000 112 -7.4875 2.00000 113 -7.4424 2.00000 114 -7.4424 2.00000 115 -7.0805 2.00000 116 -7.0805 2.00000 117 -6.8533 2.00000 118 -6.8533 2.00000 119 -6.7257 2.00000 120 -6.7257 2.00000 121 -6.6787 2.00000 122 -6.6787 2.00000 123 -6.4250 2.00000 124 -6.4250 2.00000 125 -6.3273 2.00000 126 -6.3273 2.00000 127 -6.2306 2.00000 128 -6.2306 2.00000 129 -6.1545 2.00000 130 -6.1545 2.00000 131 -6.0337 2.00000 132 -6.0337 2.00000 133 -5.3469 2.00000 134 -5.3469 2.00000 135 -5.2312 2.00000 136 -5.2312 2.00000 137 -4.9925 2.00000 138 -4.9925 2.00000 139 -4.7846 2.00000 140 -4.7846 2.00000 141 -4.4803 2.00000 142 -4.4803 2.00000 143 -4.3192 2.00000 144 -4.3192 2.00000 145 -4.2543 2.00000 146 -4.2543 2.00000 147 -3.9324 2.00000 148 -3.9324 2.00000 149 -3.7730 2.00000 150 -3.7730 2.00000 151 -3.7170 2.00000 152 -3.7170 2.00000 153 -3.4946 2.00000 154 -3.4946 2.00000 155 -2.4220 2.00000 156 -2.4220 2.00000 157 -2.1967 2.00000 158 -2.1967 2.00000 159 -1.9465 2.00000 160 -1.9465 2.00000 161 -1.0970 0.00000 162 -1.0970 0.00000 163 0.4142 0.00000 164 0.4142 0.00000 165 1.2246 0.00000 166 1.2246 0.00000 167 1.5906 0.00000 168 1.5906 0.00000 169 1.8672 0.00000 170 1.8672 0.00000 171 2.1282 0.00000 172 2.1282 0.00000 173 2.4522 0.00000 174 2.4522 0.00000 175 2.6456 0.00000 176 2.6456 0.00000 177 2.8876 0.00000 178 2.8876 0.00000 179 3.0215 0.00000 180 3.0215 0.00000 181 3.0952 0.00000 182 3.0952 0.00000 183 3.2253 0.00000 184 3.2253 0.00000 185 3.3953 0.00000 186 3.3953 0.00000 187 3.5883 0.00000 188 3.5883 0.00000 189 3.7838 0.00000 190 3.7838 0.00000 191 3.9404 0.00000 192 3.9404 0.00000 193 4.2667 0.00000 194 4.2667 0.00000 195 4.4207 0.00000 196 4.4207 0.00000 197 4.4983 0.00000 198 4.4983 0.00000 199 4.5898 0.00000 200 4.5898 0.00000 201 4.7733 0.00000 202 4.7733 0.00000 203 4.9511 0.00000 204 4.9511 0.00000 205 5.0005 0.00000 206 5.0005 0.00000 207 5.1642 0.00000 208 5.1642 0.00000 209 5.1930 0.00000 210 5.1930 0.00000 211 5.4242 0.00000 212 5.4242 0.00000 213 5.5508 0.00000 214 5.5508 0.00000 215 5.6089 0.00000 216 5.6089 0.00000 217 5.6784 0.00000 218 5.6784 0.00000 219 5.8115 0.00000 220 5.8115 0.00000 221 5.9080 0.00000 222 5.9080 0.00000 223 5.9545 0.00000 224 5.9545 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5508 2.00000 2 -28.5507 2.00000 3 -26.3566 2.00000 4 -26.3544 2.00000 5 -25.6637 2.00000 6 -25.6458 2.00000 7 -25.5740 2.00000 8 -25.5642 2.00000 9 -25.2232 2.00000 10 -25.2169 2.00000 11 -25.1132 2.00000 12 -25.0960 2.00000 13 -24.7048 2.00000 14 -24.7033 2.00000 15 -24.4545 2.00000 16 -24.4406 2.00000 17 -24.4156 2.00000 18 -24.4148 2.00000 19 -24.2241 2.00000 20 -24.2212 2.00000 21 -24.1091 2.00000 22 -24.0986 2.00000 23 -23.3368 2.00000 24 -23.3242 2.00000 25 -23.0914 2.00000 26 -23.0898 2.00000 27 -22.1346 2.00000 28 -22.1310 2.00000 29 -21.8587 2.00000 30 -21.8471 2.00000 31 -21.5562 2.00000 32 -21.5269 2.00000 33 -21.2877 2.00000 34 -21.2358 2.00000 35 -20.3525 2.00000 36 -20.3251 2.00000 37 -20.2848 2.00000 38 -20.2845 2.00000 39 -20.0685 2.00000 40 -20.0238 2.00000 41 -14.8199 2.00000 42 -14.7511 2.00000 43 -14.2035 2.00000 44 -14.1843 2.00000 45 -13.7684 2.00000 46 -13.7374 2.00000 47 -13.4360 2.00000 48 -13.3896 2.00000 49 -13.1148 2.00000 50 -13.0729 2.00000 51 -12.8238 2.00000 52 -12.7339 2.00000 53 -12.5575 2.00000 54 -12.5542 2.00000 55 -11.8837 2.00000 56 -11.7953 2.00000 57 -11.6941 2.00000 58 -11.6461 2.00000 59 -11.4481 2.00000 60 -11.3166 2.00000 61 -11.3103 2.00000 62 -11.1230 2.00000 63 -10.9864 2.00000 64 -10.8768 2.00000 65 -10.8106 2.00000 66 -10.7915 2.00000 67 -10.7252 2.00000 68 -10.6678 2.00000 69 -10.6371 2.00000 70 -10.4747 2.00000 71 -10.2433 2.00000 72 -10.2248 2.00000 73 -10.0783 2.00000 74 -10.0700 2.00000 75 -10.0238 2.00000 76 -9.9877 2.00000 77 -9.9787 2.00000 78 -9.9347 2.00000 79 -9.7295 2.00000 80 -9.6950 2.00000 81 -9.6813 2.00000 82 -9.6736 2.00000 83 -9.5575 2.00000 84 -9.5362 2.00000 85 -9.0629 2.00000 86 -9.0198 2.00000 87 -8.7904 2.00000 88 -8.7564 2.00000 89 -8.6269 2.00000 90 -8.5635 2.00000 91 -8.4128 2.00000 92 -8.3918 2.00000 93 -8.3089 2.00000 94 -8.3051 2.00000 95 -8.1823 2.00000 96 -8.1755 2.00000 97 -8.1142 2.00000 98 -8.1090 2.00000 99 -8.0464 2.00000 100 -8.0343 2.00000 101 -7.9900 2.00000 102 -7.9842 2.00000 103 -7.8839 2.00000 104 -7.8693 2.00000 105 -7.7836 2.00000 106 -7.7581 2.00000 107 -7.6728 2.00000 108 -7.6625 2.00000 109 -7.5777 2.00000 110 -7.5647 2.00000 111 -7.5485 2.00000 112 -7.4714 2.00000 113 -7.4483 2.00000 114 -7.4004 2.00000 115 -7.1725 2.00000 116 -7.0226 2.00000 117 -6.9702 2.00000 118 -6.7681 2.00000 119 -6.7476 2.00000 120 -6.7014 2.00000 121 -6.6653 2.00000 122 -6.6547 2.00000 123 -6.4462 2.00000 124 -6.4110 2.00000 125 -6.3735 2.00000 126 -6.2736 2.00000 127 -6.2686 2.00000 128 -6.2406 2.00000 129 -6.2041 2.00000 130 -6.1687 2.00000 131 -6.1053 2.00000 132 -6.0925 2.00000 133 -5.4086 2.00000 134 -5.3388 2.00000 135 -5.2974 2.00000 136 -5.1818 2.00000 137 -4.9982 2.00000 138 -4.9203 2.00000 139 -4.8210 2.00000 140 -4.8185 2.00000 141 -4.5328 2.00000 142 -4.4165 2.00000 143 -4.3745 2.00000 144 -4.3278 2.00000 145 -4.2527 2.00000 146 -4.2251 2.00000 147 -3.9444 2.00000 148 -3.9297 2.00000 149 -3.8248 2.00000 150 -3.7367 2.00000 151 -3.7126 2.00000 152 -3.7105 2.00000 153 -3.5053 2.00000 154 -3.4558 2.00000 155 -2.4390 2.00000 156 -2.4037 2.00000 157 -2.2289 2.00000 158 -2.1545 2.00000 159 -1.9549 2.00000 160 -1.9367 2.00000 161 -0.9004 0.00000 162 -0.7451 0.00000 163 0.2082 0.00000 164 0.3112 0.00000 165 0.9107 0.00000 166 1.0801 0.00000 167 1.5681 0.00000 168 1.6765 0.00000 169 2.0436 0.00000 170 2.0756 0.00000 171 2.0952 0.00000 172 2.2624 0.00000 173 2.4820 0.00000 174 2.5350 0.00000 175 2.6114 0.00000 176 2.6713 0.00000 177 2.8460 0.00000 178 2.8841 0.00000 179 2.9726 0.00000 180 3.1101 0.00000 181 3.1349 0.00000 182 3.1496 0.00000 183 3.2228 0.00000 184 3.2457 0.00000 185 3.3300 0.00000 186 3.3946 0.00000 187 3.6174 0.00000 188 3.6340 0.00000 189 3.7021 0.00000 190 3.7448 0.00000 191 3.8698 0.00000 192 3.9022 0.00000 193 4.1744 0.00000 194 4.1838 0.00000 195 4.3333 0.00000 196 4.3987 0.00000 197 4.4778 0.00000 198 4.4881 0.00000 199 4.6657 0.00000 200 4.6873 0.00000 201 4.7997 0.00000 202 4.8471 0.00000 203 4.8585 0.00000 204 4.9754 0.00000 205 5.0155 0.00000 206 5.0183 0.00000 207 5.0615 0.00000 208 5.2202 0.00000 209 5.2679 0.00000 210 5.3687 0.00000 211 5.3956 0.00000 212 5.5083 0.00000 213 5.5849 0.00000 214 5.6106 0.00000 215 5.6532 0.00000 216 5.6612 0.00000 217 5.6924 0.00000 218 5.7315 0.00000 219 5.7802 0.00000 220 5.8281 0.00000 221 5.8825 0.00000 222 5.8968 0.00000 223 5.9434 0.00000 224 6.0146 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.002 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.002 0.002 10.342 -0.003 -0.010 10.344 -0.001 -0.002 14.567 -0.002 -0.003 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.002 0.002 10.342 -0.003 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.003 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.045 0.016 -0.003 0.005 -0.003 0.009 0.021 -0.013 -0.015 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.009 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.016 -0.001 0.005 -0.009 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.021 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.015 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289184 Edisp (eV): -5.31736 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78682.02968 79011.65667-85577.90044 -372.04030 356.06543 314.19904 Hartree 83424.68435 83741.07659-77794.76920 -186.83324 180.09915 185.83138 E(xc) -1470.60422 -1470.23118 -1473.95749 -0.88337 0.87902 0.84660 Local ************************159002.70739 523.86722 -504.88554 -475.74344 n-local -842.89968 -835.61330 -857.01689 -3.09687 0.87036 1.02597 augment 206.50692 209.16515 220.28745 2.24163 -2.05317 -1.46904 Kinetic 6059.13046 6084.64188 6271.24853 37.17537 -31.18048 -25.67341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72066 -6.40997 -5.80402 0.06879 -0.19498 0.02157 ------------------------------------------------------------------------------------- Total 3.24625 1.12929 -2.46602 0.49922 -0.40021 -0.96134 in kB 2.80217 0.97481 -2.12868 0.43092 -0.34546 -0.82983 external pressure = 0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.420E+01 0.292E+01 0.145E+03 -.362E+01 -.235E+01 -.146E+03 -.599E+00 -.592E+00 0.154E+01 0.178E-03 -.823E-04 -.151E-02 0.420E+01 0.292E+01 0.145E+03 -.362E+01 -.235E+01 -.146E+03 -.599E+00 -.592E+00 0.154E+01 0.178E-03 -.823E-04 -.151E-02 -.629E+00 0.840E+00 -.278E+03 0.363E+00 -.144E+01 0.277E+03 0.252E+00 0.587E+00 0.106E+01 0.300E-03 0.387E-04 0.337E-03 -.629E+00 0.840E+00 -.278E+03 0.363E+00 -.144E+01 0.277E+03 0.252E+00 0.587E+00 0.106E+01 0.300E-03 0.387E-04 0.337E-03 -.105E+02 -.801E+01 -.287E+03 0.895E+01 0.944E+01 0.282E+03 0.153E+01 -.144E+01 0.586E+01 0.229E-03 -.178E-03 -.105E-02 0.436E+01 0.223E+01 0.991E+03 -.560E+01 -.515E+01 -.997E+03 0.119E+01 0.289E+01 0.610E+01 0.588E-03 -.271E-03 -.143E-02 -.105E+02 -.801E+01 -.287E+03 0.895E+01 0.944E+01 0.282E+03 0.153E+01 -.144E+01 0.586E+01 0.229E-03 -.178E-03 -.105E-02 0.436E+01 0.223E+01 0.991E+03 -.560E+01 -.515E+01 -.997E+03 0.119E+01 0.289E+01 0.610E+01 0.588E-03 -.271E-03 -.143E-02 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.327E-03 -.208E-04 0.550E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.251E+02 0.188E+02 0.316E-02 0.390E-03 -.430E-03 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.327E-03 -.207E-04 0.550E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.251E+02 0.188E+02 0.316E-02 0.390E-03 -.430E-03 -.174E+02 -.910E+02 -.856E+03 0.197E+02 0.102E+03 0.886E+03 -.230E+01 -.111E+02 -.304E+02 -.378E-03 -.208E-02 0.435E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.329E+01 0.424E+02 0.325E+02 0.943E-04 -.237E-03 -.338E-02 -.174E+02 -.910E+02 -.856E+03 0.197E+02 0.102E+03 0.886E+03 -.230E+01 -.111E+02 -.304E+02 -.378E-03 -.208E-02 0.435E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.329E+01 0.424E+02 0.325E+02 0.943E-04 -.237E-03 -.338E-02 0.127E+02 -.202E+03 0.367E+02 -.162E+02 0.242E+03 -.676E+02 0.352E+01 -.407E+02 0.309E+02 0.113E-02 -.791E-03 0.917E-04 0.601E+02 0.986E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.496E+01 0.134E+02 -.291E+02 -.844E-03 0.253E-02 0.614E-03 0.127E+02 -.202E+03 0.367E+02 -.162E+02 0.242E+03 -.676E+02 0.352E+01 -.407E+02 0.309E+02 0.113E-02 -.791E-03 0.917E-04 0.601E+02 0.986E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.496E+01 0.134E+02 -.291E+02 -.844E-03 0.253E-02 0.614E-03 0.175E+03 0.145E+03 -.245E+03 -.209E+03 -.172E+03 0.237E+03 0.343E+02 0.268E+02 0.718E+01 -.732E-03 0.117E-02 -.262E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.714E+01 -.634E-02 -.489E-03 -.188E-02 0.175E+03 0.145E+03 -.245E+03 -.209E+03 -.172E+03 0.237E+03 0.343E+02 0.268E+02 0.718E+01 -.732E-03 0.117E-02 -.262E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.714E+01 -.634E-02 -.489E-03 -.188E-02 -.686E+01 -.139E+02 0.197E+03 -.779E+01 0.821E+01 -.232E+03 0.147E+02 0.573E+01 0.353E+02 -.100E-02 -.185E-02 0.706E-03 0.147E+02 0.278E+02 0.589E+03 -.560E+01 -.394E+02 -.563E+03 -.912E+01 0.115E+02 -.268E+02 -.199E-02 -.182E-02 -.628E-02 -.686E+01 -.139E+02 0.197E+03 -.779E+01 0.821E+01 -.232E+03 0.147E+02 0.573E+01 0.353E+02 -.100E-02 -.185E-02 0.706E-03 0.147E+02 0.278E+02 0.589E+03 -.560E+01 -.394E+02 -.563E+03 -.912E+01 0.115E+02 -.268E+02 -.199E-02 -.182E-02 -.628E-02 -.399E+02 0.417E+02 0.944E+02 0.768E+02 -.488E+02 -.771E+02 -.369E+02 0.713E+01 -.173E+02 -.631E-03 0.346E-02 -.526E-02 0.458E+02 -.544E+02 0.733E+03 -.687E+02 0.616E+02 -.722E+03 0.230E+02 -.718E+01 -.115E+02 -.948E-03 -.156E-02 0.412E-02 -.399E+02 0.417E+02 0.944E+02 0.768E+02 -.488E+02 -.771E+02 -.369E+02 0.713E+01 -.173E+02 -.631E-03 0.346E-02 -.526E-02 0.458E+02 -.544E+02 0.733E+03 -.687E+02 0.616E+02 -.722E+03 0.230E+02 -.718E+01 -.115E+02 -.948E-03 -.156E-02 0.412E-02 0.568E+02 -.332E+02 0.168E+03 -.773E+02 0.416E+02 -.137E+03 0.205E+02 -.846E+01 -.312E+02 0.151E-02 -.534E-03 -.699E-02 -.566E+02 -.861E+01 0.523E+03 0.431E+02 -.420E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.477E-02 -.118E-02 -.502E-02 0.568E+02 -.332E+02 0.168E+03 -.773E+02 0.416E+02 -.137E+03 0.205E+02 -.846E+01 -.312E+02 0.151E-02 -.534E-03 -.699E-02 -.566E+02 -.861E+01 0.523E+03 0.431E+02 -.420E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.477E-02 -.118E-02 -.502E-02 0.304E+01 -.771E+01 -.751E+03 -.208E+02 0.940E+01 0.780E+03 0.178E+02 -.170E+01 -.284E+02 -.507E-03 -.698E-03 0.379E-03 0.327E+02 0.695E+01 -.108E+04 -.532E+02 0.101E+02 0.111E+04 0.205E+02 -.171E+02 -.270E+02 -.207E-02 -.425E-02 0.458E-02 0.304E+01 -.771E+01 -.751E+03 -.208E+02 0.940E+01 0.780E+03 0.178E+02 -.170E+01 -.284E+02 -.507E-03 -.698E-03 0.379E-03 0.327E+02 0.695E+01 -.108E+04 -.532E+02 0.101E+02 0.111E+04 0.205E+02 -.171E+02 -.270E+02 -.207E-02 -.425E-02 0.458E-02 0.231E+01 0.284E+00 -.788E+03 0.139E+02 0.201E+01 0.815E+03 -.163E+02 -.228E+01 -.268E+02 0.636E-02 0.892E-02 0.109E-02 -.331E+02 0.125E+02 -.108E+04 0.558E+02 0.476E+01 0.111E+04 -.227E+02 -.173E+02 -.267E+02 -.903E-02 0.121E-02 -.754E-02 0.231E+01 0.284E+00 -.788E+03 0.139E+02 0.201E+01 0.815E+03 -.163E+02 -.228E+01 -.268E+02 0.636E-02 0.892E-02 0.109E-02 -.331E+02 0.125E+02 -.108E+04 0.558E+02 0.476E+01 0.111E+04 -.227E+02 -.173E+02 -.267E+02 -.903E-02 0.121E-02 -.754E-02 -.329E+02 -.384E+02 -.110E+04 0.592E+02 0.479E+02 0.107E+04 -.263E+02 -.954E+01 0.324E+02 -.128E-02 0.232E-02 0.475E-02 0.421E+01 -.109E+02 -.394E+03 -.305E+01 0.264E+02 0.418E+03 -.117E+01 -.156E+02 -.243E+02 0.463E-02 0.854E-03 -.198E-02 -.329E+02 -.384E+02 -.110E+04 0.592E+02 0.479E+02 0.107E+04 -.263E+02 -.954E+01 0.324E+02 -.128E-02 0.232E-02 0.475E-02 0.421E+01 -.109E+02 -.394E+03 -.305E+01 0.264E+02 0.418E+03 -.117E+01 -.156E+02 -.243E+02 0.463E-02 0.854E-03 -.198E-02 0.108E+02 -.528E+02 -.242E+02 -.126E+02 0.592E+02 0.293E+02 0.185E+01 -.635E+01 -.509E+01 -.366E-04 0.889E-04 -.480E-03 0.109E+01 0.115E+02 0.174E+03 0.632E+00 -.143E+02 -.178E+03 -.173E+01 0.284E+01 0.454E+01 -.177E-03 0.158E-03 -.157E-03 0.108E+02 -.528E+02 -.242E+02 -.126E+02 0.592E+02 0.293E+02 0.185E+01 -.635E+01 -.509E+01 -.366E-04 0.889E-04 -.480E-03 0.109E+01 0.115E+02 0.174E+03 0.632E+00 -.143E+02 -.178E+03 -.173E+01 0.284E+01 0.454E+01 -.177E-03 0.158E-03 -.157E-03 -.504E+02 0.320E+02 -.493E+01 0.566E+02 -.364E+02 0.828E+01 -.619E+01 0.447E+01 -.330E+01 0.217E-04 -.589E-04 -.595E-03 0.413E+02 -.236E+02 0.134E+03 -.468E+02 0.287E+02 -.136E+03 0.543E+01 -.503E+01 0.218E+01 -.130E-03 -.106E-03 -.579E-03 -.504E+02 0.320E+02 -.493E+01 0.566E+02 -.364E+02 0.828E+01 -.619E+01 0.447E+01 -.330E+01 0.217E-04 -.589E-04 -.595E-03 0.413E+02 -.236E+02 0.134E+03 -.468E+02 0.287E+02 -.136E+03 0.543E+01 -.503E+01 0.218E+01 -.130E-03 -.106E-03 -.579E-03 0.561E+02 0.531E+02 0.473E+02 -.623E+02 -.584E+02 -.492E+02 0.621E+01 0.529E+01 0.192E+01 -.947E-04 -.418E-04 -.793E-03 -.352E+02 -.241E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.322E+00 -.906E-04 -.121E-03 -.248E-03 0.561E+02 0.531E+02 0.473E+02 -.623E+02 -.584E+02 -.492E+02 0.621E+01 0.529E+01 0.192E+01 -.947E-04 -.418E-04 -.793E-03 -.352E+02 -.241E+02 0.113E+03 0.413E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.322E+00 -.906E-04 -.121E-03 -.248E-03 0.254E+02 -.553E+02 0.258E+02 -.284E+02 0.624E+02 -.267E+02 0.298E+01 -.709E+01 0.968E+00 0.291E-04 -.399E-04 -.768E-03 -.875E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.614E+00 0.548E+01 0.475E+01 0.527E-04 0.150E-03 0.203E-04 0.254E+02 -.553E+02 0.258E+02 -.284E+02 0.624E+02 -.267E+02 0.298E+01 -.709E+01 0.968E+00 0.291E-04 -.399E-04 -.768E-03 -.875E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.614E+00 0.548E+01 0.475E+01 0.527E-04 0.150E-03 0.203E-04 -.672E+02 -.216E+02 0.755E+02 0.743E+02 0.233E+02 -.787E+02 -.713E+01 -.165E+01 0.323E+01 -.129E-04 0.597E-04 -.771E-03 0.145E+01 -.279E+01 0.163E+03 -.490E+01 0.335E+01 -.167E+03 0.345E+01 -.562E+00 0.476E+01 0.953E-04 0.680E-04 -.462E-03 -.672E+02 -.216E+02 0.755E+02 0.743E+02 0.233E+02 -.787E+02 -.713E+01 -.165E+01 0.323E+01 -.129E-04 0.597E-04 -.771E-03 0.145E+01 -.279E+01 0.163E+03 -.490E+01 0.335E+01 -.167E+03 0.345E+01 -.562E+00 0.476E+01 0.953E-04 0.680E-04 -.462E-03 0.294E+02 0.248E+02 0.817E+02 -.315E+02 -.285E+02 -.854E+02 0.211E+01 0.367E+01 0.372E+01 -.511E-04 -.191E-03 -.935E-03 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.367E+02 -.116E+03 -.688E+01 -.390E+01 0.160E+01 0.267E-03 0.132E-03 -.561E-03 0.294E+02 0.248E+02 0.817E+02 -.315E+02 -.285E+02 -.854E+02 0.211E+01 0.367E+01 0.372E+01 -.511E-04 -.191E-03 -.935E-03 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.367E+02 -.116E+03 -.688E+01 -.390E+01 0.160E+01 0.267E-03 0.132E-03 -.561E-03 0.351E+01 -.205E+02 -.388E+02 -.472E+01 0.247E+02 0.330E+02 0.124E+01 -.423E+01 0.576E+01 -.107E-04 0.188E-03 0.899E-04 0.159E+02 0.633E+02 -.151E+03 -.162E+02 -.706E+02 0.148E+03 0.320E+00 0.727E+01 0.231E+01 -.699E-04 0.495E-03 0.461E-03 0.351E+01 -.205E+02 -.388E+02 -.472E+01 0.247E+02 0.330E+02 0.124E+01 -.423E+01 0.576E+01 -.106E-04 0.188E-03 0.899E-04 0.159E+02 0.633E+02 -.151E+03 -.162E+02 -.706E+02 0.148E+03 0.320E+00 0.727E+01 0.231E+01 -.699E-04 0.495E-03 0.461E-03 -.500E+02 0.130E+02 -.104E+03 0.563E+02 -.169E+02 0.102E+03 -.630E+01 0.391E+01 0.137E+01 0.452E-04 0.152E-03 0.211E-03 -.506E+02 -.190E+02 -.149E+03 0.569E+02 0.214E+02 0.145E+03 -.629E+01 -.237E+01 0.314E+01 -.307E-03 -.371E-03 0.472E-03 -.500E+02 0.130E+02 -.104E+03 0.563E+02 -.169E+02 0.102E+03 -.630E+01 0.391E+01 0.137E+01 0.452E-04 0.152E-03 0.211E-03 -.506E+02 -.190E+02 -.149E+03 0.569E+02 0.214E+02 0.145E+03 -.629E+01 -.237E+01 0.314E+01 -.307E-03 -.371E-03 0.472E-03 0.468E+02 0.148E+02 -.104E+03 -.528E+02 -.187E+02 0.103E+03 0.594E+01 0.393E+01 0.163E+01 -.118E-03 0.118E-03 0.446E-04 0.525E+02 -.183E+02 -.147E+03 -.591E+02 0.208E+02 0.144E+03 0.653E+01 -.246E+01 0.318E+01 -.554E-03 0.182E-04 -.120E-03 0.468E+02 0.148E+02 -.104E+03 -.528E+02 -.187E+02 0.103E+03 0.594E+01 0.393E+01 0.163E+01 -.118E-03 0.118E-03 0.446E-04 0.525E+02 -.183E+02 -.147E+03 -.591E+02 0.208E+02 0.144E+03 0.653E+01 -.246E+01 0.318E+01 -.554E-03 0.182E-04 -.120E-03 -.379E+01 -.135E+02 -.496E+02 0.490E+01 0.173E+02 0.444E+02 -.114E+01 -.382E+01 0.515E+01 -.164E-04 -.905E-05 0.641E-03 -.114E+02 0.664E+02 -.153E+03 0.114E+02 -.739E+02 0.151E+03 0.554E-01 0.749E+01 0.207E+01 -.362E-03 -.916E-03 -.374E-03 -.379E+01 -.135E+02 -.496E+02 0.490E+01 0.173E+02 0.444E+02 -.114E+01 -.382E+01 0.515E+01 -.164E-04 -.905E-05 0.641E-03 -.114E+02 0.664E+02 -.153E+03 0.114E+02 -.739E+02 0.151E+03 0.554E-01 0.749E+01 0.207E+01 -.362E-03 -.916E-03 -.374E-03 0.666E+02 -.465E+02 -.211E+03 -.734E+02 0.511E+02 0.213E+03 0.674E+01 -.458E+01 -.220E+01 -.235E-04 0.718E-04 0.556E-03 0.374E+02 0.115E+02 -.595E+01 -.441E+02 -.131E+02 0.204E+01 0.664E+01 0.169E+01 0.386E+01 0.851E-04 -.953E-04 -.189E-03 0.666E+02 -.465E+02 -.211E+03 -.734E+02 0.511E+02 0.213E+03 0.674E+01 -.458E+01 -.220E+01 -.235E-04 0.718E-04 0.556E-03 0.374E+02 0.115E+02 -.595E+01 -.441E+02 -.131E+02 0.204E+01 0.664E+01 0.169E+01 0.386E+01 0.851E-04 -.953E-04 -.189E-03 -.159E+02 0.540E+02 -.244E+03 0.174E+02 -.599E+02 0.250E+03 -.158E+01 0.586E+01 -.588E+01 0.186E-03 -.553E-04 0.599E-03 -.334E+02 0.221E+02 -.522E+01 0.398E+02 -.248E+02 0.124E+01 -.637E+01 0.269E+01 0.393E+01 -.150E-03 -.208E-04 0.234E-04 -.159E+02 0.540E+02 -.244E+03 0.174E+02 -.599E+02 0.250E+03 -.158E+01 0.586E+01 -.588E+01 0.186E-03 -.553E-04 0.599E-03 -.334E+02 0.221E+02 -.522E+01 0.398E+02 -.248E+02 0.124E+01 -.637E+01 0.269E+01 0.393E+01 -.150E-03 -.208E-04 0.234E-04 ----------------------------------------------------------------------------------------------- -.148E+01 0.484E+02 0.147E+03 -.291E-12 -.124E-12 0.108E-11 0.149E+01 -.484E+02 -.147E+03 -.779E-02 0.904E-02 -.554E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25958 -0.10608 15.12240 -0.016898 0.005616 0.012694 3.34566 4.84422 15.12240 -0.016898 0.005616 0.012694 6.98489 9.12969 21.22424 -0.016281 -0.019271 0.004433 3.37966 4.17940 21.22424 -0.016281 -0.019271 0.004433 3.26111 8.19166 19.01850 -0.014923 -0.003917 -0.020913 3.79773 1.50897 12.62478 -0.040944 -0.032807 0.040159 6.86634 3.24137 19.01850 -0.014923 -0.003917 -0.020913 0.19249 6.45926 12.62478 -0.040944 -0.032807 0.040159 0.89884 2.45596 18.77650 -0.008117 -0.000243 -0.012428 6.29434 7.38280 12.29997 0.043733 -0.006381 0.008685 4.50408 7.40625 18.77650 -0.008117 -0.000243 -0.012428 2.68911 2.43251 12.29997 0.043733 -0.006381 0.008685 3.36843 8.74940 20.48350 -0.017719 0.014480 -0.009709 3.89109 0.34319 11.78051 0.013408 0.032984 -0.011009 6.97366 3.79910 20.48350 -0.017719 0.014480 -0.009709 0.28585 5.29349 11.78051 0.013408 0.032984 -0.011009 3.10258 9.33031 18.14275 0.007969 0.016468 -0.026403 3.55375 0.99395 14.09961 0.013772 0.037555 -0.024858 6.70781 4.38001 18.14275 0.007969 0.016468 -0.026403 -0.05149 5.94425 14.09961 0.013772 0.037555 -0.024858 2.10307 7.26871 18.99388 -0.006108 0.016989 -0.033657 5.09228 2.28804 12.69682 -0.039521 -0.012539 -0.033877 5.70831 2.31841 18.99388 -0.006108 0.016989 -0.033657 1.48705 7.23833 12.69682 -0.039521 -0.012539 -0.033877 1.10469 0.61960 16.54350 -0.001905 0.019611 0.020094 5.40487 8.78316 14.20963 0.018294 -0.002666 -0.053942 4.70992 5.56989 16.54350 -0.001905 0.019611 0.020094 1.79964 3.83287 14.20963 0.018294 -0.002666 -0.053942 1.83292 5.23624 16.63376 0.032943 0.008358 -0.009175 4.86306 4.60492 13.87698 0.024677 0.019539 0.007350 5.43816 0.28594 16.63376 0.032943 0.008358 -0.009175 1.25782 9.55522 13.87698 0.024677 0.019539 0.007350 0.52226 7.70904 15.87455 -0.033497 -0.047547 -0.040512 6.70217 1.90716 14.61763 0.010958 -0.035353 0.061402 4.12749 2.75875 15.87455 -0.033497 -0.047547 -0.040512 3.09694 6.85746 14.61763 0.010958 -0.035353 0.061402 1.29245 0.58846 20.64901 -0.006014 -0.026226 -0.010296 1.29915 7.89083 21.98657 -0.013010 -0.015318 0.041561 4.89769 5.53876 20.64901 -0.006014 -0.026226 -0.010296 4.90439 2.94053 21.98657 -0.013010 -0.015318 0.041561 1.80278 5.48872 20.78957 -0.000378 0.013670 0.012239 1.86736 2.92604 22.00082 0.018556 -0.080185 0.007707 5.40801 0.53843 20.78957 -0.000378 0.013670 0.012239 5.47260 7.87633 22.00082 0.018556 -0.080185 0.007707 3.48250 5.11460 23.15076 -0.021436 -0.007952 -0.003554 3.31228 3.33947 19.41436 -0.009815 0.020629 0.020719 7.08773 0.16430 23.15076 -0.021436 -0.007952 -0.003554 6.91751 8.28976 19.41436 -0.009815 0.020629 0.020719 0.90220 1.35051 17.15416 0.025804 -0.020769 0.005642 5.73276 8.25569 13.36793 -0.002276 0.011023 0.046301 4.50744 6.30081 17.15416 0.025804 -0.020769 0.005642 2.12752 3.30540 13.36793 -0.002276 0.011023 0.046301 1.82791 0.10781 16.95138 0.012554 -0.013500 0.019559 4.71241 9.43283 13.91922 0.003100 0.007286 0.012526 5.43314 5.05810 16.95138 0.012554 -0.013500 0.019559 1.10717 4.48254 13.91922 0.003100 0.007286 0.012526 1.10058 4.63571 16.40628 -0.001184 -0.024992 -0.029897 5.71581 5.12989 13.91425 -0.013375 -0.007448 0.000116 4.70582 9.58600 16.40628 -0.001184 -0.024992 -0.029897 2.11057 0.17960 13.91425 -0.013375 -0.007448 0.000116 1.43474 6.13583 16.50006 0.027537 -0.039481 0.022678 4.96168 3.84423 13.23228 0.001457 -0.008482 -0.007700 5.03998 1.18553 16.50006 0.027537 -0.039481 0.022678 1.35644 8.79453 13.23228 0.001457 -0.008482 -0.007700 1.40082 7.90748 15.47362 0.005914 0.013191 -0.012204 6.09766 2.01674 13.78197 -0.016769 -0.008343 -0.028327 5.00606 2.95718 15.47362 0.005914 0.013191 -0.012204 2.49243 6.96704 13.78197 -0.016769 -0.008343 -0.028327 0.16180 7.02609 15.16368 0.012162 0.050248 0.026708 0.32753 2.38186 14.41111 0.012886 0.015278 0.003433 3.76704 2.07579 15.16368 0.012162 0.050248 0.026708 3.93276 7.33215 14.41111 0.012886 0.015278 0.003433 1.12962 1.17185 19.84687 0.012996 0.033643 0.010102 1.26557 6.94744 21.67471 -0.011669 0.007996 -0.013104 4.73486 6.12214 19.84687 0.012996 0.033643 0.010102 4.87081 1.99715 21.67471 -0.011669 0.007996 -0.013104 2.12106 0.07182 20.45502 0.001343 -0.000398 0.001895 2.14400 8.20009 21.55060 -0.030376 0.007249 0.008834 5.72629 5.02211 20.45502 0.001343 -0.000398 0.001895 5.74923 3.24979 21.55060 -0.030376 0.007249 0.008834 0.99256 4.94917 20.55669 0.007311 0.011833 0.013513 1.02488 3.23670 21.57769 -0.029310 -0.019085 -0.008112 4.59779 -0.00113 20.55669 0.007311 0.011833 0.013513 4.63012 8.18700 21.57769 -0.029310 -0.019085 -0.008112 1.97328 6.09326 19.98362 -0.009199 0.020785 -0.009728 1.85636 1.97449 21.72296 0.017801 0.026727 -0.002640 5.57851 1.14297 19.98362 -0.009199 0.020785 -0.009728 5.46159 6.92479 21.72296 0.017801 0.026727 -0.002640 2.69976 5.62291 23.42461 0.012480 0.015871 0.010865 2.48288 3.11804 18.92632 0.001996 0.019106 -0.013056 6.30499 0.67262 23.42461 0.012480 0.015871 0.010865 6.08811 8.06833 18.92632 0.001996 0.019106 -0.013056 0.03345 -0.50219 23.84198 -0.005145 -0.001822 0.020922 0.49122 7.94996 18.92288 0.026216 -0.011411 -0.025037 3.63868 4.44810 23.84198 -0.005145 -0.001822 0.020922 4.09646 2.99967 18.92288 0.026216 -0.011411 -0.025037 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.005828 0.000132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7465286812 eV energy without entropy= -504.7465286807 energy(sigma->0) = -504.74652868 d Force = 0.3773637E-02[ 0.231E-02, 0.524E-02] d Energy = 0.3795905E-02-0.223E-04 d Force = 0.1142237E+01[ 0.117E+01, 0.112E+01] d Ewald = 0.1142232E+01 0.495E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003796 1 .order -0.003774 -0.005241 -0.002307 (g-gl).g = 0.146E-01 g.g = 0.153E-01 gl.gl = 0.160E-01 g(Force) = 0.153E-01 g(Stress)= 0.000E+00 ortho = 0.182E-05 gamma = 0.90995 trial = 0.34247 opt step = 0.61170 (harmonic = 0.61170) maximal distance =0.00689621 next E = -504.747413 (d E = -0.00468) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5631773E-03 (-0.7316188E-01) number of electron 319.9999988 magnetization augmentation part 24.2959033 magnetization free energy = -0.499428601924E+03 energy without entropy= -0.499428601924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1210898E-02 (-0.1526285E-02) number of electron 319.9999988 magnetization augmentation part 24.2958812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 0.9077 free energy = -0.499429812823E+03 energy without entropy= -0.499429812822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1060389E-03 (-0.4148041E-04) number of electron 319.9999988 magnetization augmentation part 24.2956248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 0.9635 1.5264 free energy = -0.499429706784E+03 energy without entropy= -0.499429706783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1817783E-04 (-0.1999279E-04) number of electron 319.9999988 magnetization augmentation part 24.2959847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.2048 0.9259 0.9259 free energy = -0.499429688606E+03 energy without entropy= -0.499429688605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3450870E-05 (-0.2946250E-05) number of electron 319.9999988 magnetization augmentation part 24.2959847 magnetization free energy = -0.499429692057E+03 energy without entropy= -0.499429692056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6632 2 -41.6632 3 -44.5875 4 -44.5875 5-100.1054 6 -96.0315 7-100.1054 8 -96.0315 9 -79.8829 10 -75.6786 11 -79.8829 12 -75.6786 13 -80.2082 14 -75.3184 15 -80.2082 16 -75.3184 17 -79.4414 18 -76.1690 19 -79.4414 20 -76.1690 21 -79.7693 22 -75.9364 23 -79.7693 24 -75.9364 25 -78.5840 26 -77.0932 27 -78.5840 28 -77.0932 29 -78.3578 30 -76.6745 31 -78.3578 32 -76.6745 33 -77.5285 34 -77.2665 35 -77.5285 36 -77.2665 37 -80.7748 38 -80.7338 39 -80.7748 40 -80.7338 41 -80.6801 42 -80.5682 43 -80.6801 44 -80.5682 45 -81.6448 46 -79.9080 47 -81.6448 48 -79.9080 49 -42.5086 50 -39.3812 51 -42.5086 52 -39.3812 53 -42.3845 54 -40.5236 55 -42.3845 56 -40.5236 57 -42.2918 58 -39.8639 59 -42.2918 60 -39.8639 61 -41.7179 62 -39.7803 63 -41.7179 64 -39.7803 65 -41.3698 66 -39.7363 67 -41.3698 68 -39.7363 69 -39.9372 70 -40.9814 71 -39.9372 72 -40.9814 73 -43.8075 74 -44.1952 75 -43.8075 76 -44.1952 77 -44.1439 78 -44.1103 79 -44.1439 80 -44.1103 81 -44.0063 82 -44.1135 83 -44.0063 84 -44.1135 85 -43.4352 86 -44.0583 87 -43.4352 88 -44.0583 89 -45.5129 90 -43.2815 91 -45.5129 92 -43.2815 93 -45.4568 94 -43.2920 95 -45.4568 96 -43.2920 E-fermi : -1.7204 XC(G=0): -4.2382 alpha+bet : -3.1374 Fermi energy: -1.7204037457 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5602 2.00000 2 -28.5423 2.00000 3 -26.3585 2.00000 4 -26.3491 2.00000 5 -25.7239 2.00000 6 -25.6264 2.00000 7 -25.5290 2.00000 8 -25.4446 2.00000 9 -25.4309 2.00000 10 -25.2000 2.00000 11 -25.0721 2.00000 12 -25.0270 2.00000 13 -24.6503 2.00000 14 -24.6402 2.00000 15 -24.4257 2.00000 16 -24.4102 2.00000 17 -24.4036 2.00000 18 -24.3896 2.00000 19 -24.3447 2.00000 20 -24.3360 2.00000 21 -24.1758 2.00000 22 -24.0657 2.00000 23 -23.3389 2.00000 24 -23.3188 2.00000 25 -23.0884 2.00000 26 -23.0877 2.00000 27 -22.1356 2.00000 28 -22.1346 2.00000 29 -21.8229 2.00000 30 -21.8156 2.00000 31 -21.6207 2.00000 32 -21.5418 2.00000 33 -21.3281 2.00000 34 -21.2171 2.00000 35 -20.3759 2.00000 36 -20.3242 2.00000 37 -20.2757 2.00000 38 -20.2415 2.00000 39 -20.0951 2.00000 40 -20.0185 2.00000 41 -14.8746 2.00000 42 -14.4784 2.00000 43 -14.2019 2.00000 44 -14.1780 2.00000 45 -13.8788 2.00000 46 -13.7541 2.00000 47 -13.4905 2.00000 48 -13.1502 2.00000 49 -12.9753 2.00000 50 -12.8943 2.00000 51 -12.8846 2.00000 52 -12.8265 2.00000 53 -12.6027 2.00000 54 -12.5706 2.00000 55 -12.0892 2.00000 56 -11.8780 2.00000 57 -11.7733 2.00000 58 -11.6446 2.00000 59 -11.5847 2.00000 60 -11.3291 2.00000 61 -11.2759 2.00000 62 -11.2331 2.00000 63 -11.0060 2.00000 64 -10.8306 2.00000 65 -10.7968 2.00000 66 -10.7610 2.00000 67 -10.6961 2.00000 68 -10.6727 2.00000 69 -10.6165 2.00000 70 -10.4841 2.00000 71 -10.4297 2.00000 72 -10.2238 2.00000 73 -10.1512 2.00000 74 -10.0528 2.00000 75 -10.0356 2.00000 76 -10.0147 2.00000 77 -9.9818 2.00000 78 -9.7713 2.00000 79 -9.7588 2.00000 80 -9.7538 2.00000 81 -9.7309 2.00000 82 -9.6226 2.00000 83 -9.6054 2.00000 84 -9.4837 2.00000 85 -9.1781 2.00000 86 -8.8941 2.00000 87 -8.7234 2.00000 88 -8.7175 2.00000 89 -8.5132 2.00000 90 -8.5022 2.00000 91 -8.5002 2.00000 92 -8.3741 2.00000 93 -8.3726 2.00000 94 -8.3447 2.00000 95 -8.2143 2.00000 96 -8.1477 2.00000 97 -8.1012 2.00000 98 -8.0593 2.00000 99 -7.9851 2.00000 100 -7.9769 2.00000 101 -7.9083 2.00000 102 -7.9078 2.00000 103 -7.8895 2.00000 104 -7.8568 2.00000 105 -7.8122 2.00000 106 -7.8001 2.00000 107 -7.7673 2.00000 108 -7.7459 2.00000 109 -7.7417 2.00000 110 -7.5291 2.00000 111 -7.5086 2.00000 112 -7.4597 2.00000 113 -7.4500 2.00000 114 -7.3182 2.00000 115 -7.1249 2.00000 116 -6.9266 2.00000 117 -6.8036 2.00000 118 -6.7714 2.00000 119 -6.7652 2.00000 120 -6.7213 2.00000 121 -6.7131 2.00000 122 -6.6960 2.00000 123 -6.4796 2.00000 124 -6.4729 2.00000 125 -6.3536 2.00000 126 -6.3287 2.00000 127 -6.2546 2.00000 128 -6.2477 2.00000 129 -6.2004 2.00000 130 -6.0517 2.00000 131 -6.0461 2.00000 132 -5.9989 2.00000 133 -5.4150 2.00000 134 -5.3208 2.00000 135 -5.2980 2.00000 136 -5.1879 2.00000 137 -5.0049 2.00000 138 -4.9478 2.00000 139 -4.8279 2.00000 140 -4.7480 2.00000 141 -4.4996 2.00000 142 -4.4874 2.00000 143 -4.4125 2.00000 144 -4.2765 2.00000 145 -4.2682 2.00000 146 -4.1427 2.00000 147 -3.9309 2.00000 148 -3.9005 2.00000 149 -3.8132 2.00000 150 -3.7902 2.00000 151 -3.7020 2.00000 152 -3.6741 2.00000 153 -3.5781 2.00000 154 -3.4354 2.00000 155 -2.4540 2.00000 156 -2.3945 2.00000 157 -2.2568 2.00000 158 -2.1534 2.00000 159 -1.9534 2.00000 160 -1.9293 2.00000 161 -1.5151 0.00000 162 -0.3193 0.00000 163 -0.0035 0.00000 164 0.3663 0.00000 165 1.0700 0.00000 166 1.2329 0.00000 167 1.4726 0.00000 168 1.8542 0.00000 169 1.9527 0.00000 170 1.9793 0.00000 171 1.9799 0.00000 172 2.1966 0.00000 173 2.4525 0.00000 174 2.5361 0.00000 175 2.6734 0.00000 176 2.7461 0.00000 177 2.8331 0.00000 178 2.9533 0.00000 179 2.9728 0.00000 180 2.9874 0.00000 181 3.0080 0.00000 182 3.1639 0.00000 183 3.1667 0.00000 184 3.2593 0.00000 185 3.3214 0.00000 186 3.4832 0.00000 187 3.5671 0.00000 188 3.7535 0.00000 189 3.7612 0.00000 190 3.7762 0.00000 191 3.7938 0.00000 192 3.9396 0.00000 193 4.1215 0.00000 194 4.1351 0.00000 195 4.1495 0.00000 196 4.2134 0.00000 197 4.3041 0.00000 198 4.4597 0.00000 199 4.5145 0.00000 200 4.6528 0.00000 201 4.7128 0.00000 202 4.8888 0.00000 203 4.9669 0.00000 204 5.0295 0.00000 205 5.1844 0.00000 206 5.2348 0.00000 207 5.2801 0.00000 208 5.2948 0.00000 209 5.3122 0.00000 210 5.3659 0.00000 211 5.4704 0.00000 212 5.4951 0.00000 213 5.5333 0.00000 214 5.5909 0.00000 215 5.6459 0.00000 216 5.6702 0.00000 217 5.7576 0.00000 218 5.7807 0.00000 219 5.8296 0.00000 220 5.8831 0.00000 221 5.9039 0.00000 222 5.9637 0.00000 223 5.9670 0.00000 224 6.0654 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5535 2.00000 2 -28.5445 2.00000 3 -26.3557 2.00000 4 -26.3510 2.00000 5 -25.7053 2.00000 6 -25.6591 2.00000 7 -25.5034 2.00000 8 -25.4636 2.00000 9 -25.3855 2.00000 10 -25.2707 2.00000 11 -25.0653 2.00000 12 -25.0441 2.00000 13 -24.7033 2.00000 14 -24.6896 2.00000 15 -24.4596 2.00000 16 -24.4447 2.00000 17 -24.4193 2.00000 18 -24.4082 2.00000 19 -24.2361 2.00000 20 -24.1997 2.00000 21 -24.1510 2.00000 22 -24.0676 2.00000 23 -23.3343 2.00000 24 -23.3241 2.00000 25 -23.0890 2.00000 26 -23.0887 2.00000 27 -22.1318 2.00000 28 -22.1308 2.00000 29 -21.8536 2.00000 30 -21.8532 2.00000 31 -21.5763 2.00000 32 -21.5361 2.00000 33 -21.2906 2.00000 34 -21.2386 2.00000 35 -20.3555 2.00000 36 -20.3268 2.00000 37 -20.2844 2.00000 38 -20.2697 2.00000 39 -20.0692 2.00000 40 -20.0314 2.00000 41 -14.8540 2.00000 42 -14.6795 2.00000 43 -14.1964 2.00000 44 -14.1840 2.00000 45 -13.8853 2.00000 46 -13.8060 2.00000 47 -13.3455 2.00000 48 -13.3081 2.00000 49 -13.1239 2.00000 50 -13.0412 2.00000 51 -12.7880 2.00000 52 -12.7639 2.00000 53 -12.5807 2.00000 54 -12.5115 2.00000 55 -11.9992 2.00000 56 -11.9425 2.00000 57 -11.6032 2.00000 58 -11.5194 2.00000 59 -11.4968 2.00000 60 -11.2987 2.00000 61 -11.2353 2.00000 62 -11.2206 2.00000 63 -10.9718 2.00000 64 -10.8366 2.00000 65 -10.8351 2.00000 66 -10.7802 2.00000 67 -10.7052 2.00000 68 -10.6520 2.00000 69 -10.6025 2.00000 70 -10.5089 2.00000 71 -10.2962 2.00000 72 -10.2189 2.00000 73 -10.1036 2.00000 74 -10.0589 2.00000 75 -10.0258 2.00000 76 -9.9960 2.00000 77 -9.9703 2.00000 78 -9.9667 2.00000 79 -9.7656 2.00000 80 -9.7496 2.00000 81 -9.6943 2.00000 82 -9.5892 2.00000 83 -9.5661 2.00000 84 -9.4624 2.00000 85 -9.1229 2.00000 86 -8.8938 2.00000 87 -8.8222 2.00000 88 -8.7367 2.00000 89 -8.5796 2.00000 90 -8.5622 2.00000 91 -8.3999 2.00000 92 -8.3786 2.00000 93 -8.3376 2.00000 94 -8.3023 2.00000 95 -8.2187 2.00000 96 -8.1333 2.00000 97 -8.0859 2.00000 98 -8.0851 2.00000 99 -8.0495 2.00000 100 -8.0466 2.00000 101 -8.0220 2.00000 102 -7.9771 2.00000 103 -7.9387 2.00000 104 -7.8387 2.00000 105 -7.8241 2.00000 106 -7.7804 2.00000 107 -7.7306 2.00000 108 -7.6978 2.00000 109 -7.6517 2.00000 110 -7.5245 2.00000 111 -7.4998 2.00000 112 -7.4876 2.00000 113 -7.4477 2.00000 114 -7.4429 2.00000 115 -7.0687 2.00000 116 -7.0237 2.00000 117 -6.8304 2.00000 118 -6.8185 2.00000 119 -6.7444 2.00000 120 -6.7265 2.00000 121 -6.6768 2.00000 122 -6.6185 2.00000 123 -6.4250 2.00000 124 -6.4019 2.00000 125 -6.3536 2.00000 126 -6.3511 2.00000 127 -6.2847 2.00000 128 -6.2285 2.00000 129 -6.2026 2.00000 130 -6.1685 2.00000 131 -6.1134 2.00000 132 -6.0910 2.00000 133 -5.3956 2.00000 134 -5.3543 2.00000 135 -5.2953 2.00000 136 -5.2088 2.00000 137 -4.9836 2.00000 138 -4.9493 2.00000 139 -4.8121 2.00000 140 -4.7792 2.00000 141 -4.4984 2.00000 142 -4.4884 2.00000 143 -4.3598 2.00000 144 -4.3078 2.00000 145 -4.2714 2.00000 146 -4.2190 2.00000 147 -3.9443 2.00000 148 -3.9381 2.00000 149 -3.7770 2.00000 150 -3.7688 2.00000 151 -3.7014 2.00000 152 -3.6980 2.00000 153 -3.5310 2.00000 154 -3.4607 2.00000 155 -2.4250 2.00000 156 -2.3972 2.00000 157 -2.2274 2.00000 158 -2.1762 2.00000 159 -1.9543 2.00000 160 -1.9431 2.00000 161 -1.1642 0.00000 162 -0.4436 0.00000 163 0.3401 0.00000 164 0.3846 0.00000 165 0.7946 0.00000 166 1.1270 0.00000 167 1.5654 0.00000 168 1.5891 0.00000 169 1.7504 0.00000 170 1.8647 0.00000 171 2.1934 0.00000 172 2.3330 0.00000 173 2.4436 0.00000 174 2.4684 0.00000 175 2.5933 0.00000 176 2.7155 0.00000 177 2.7625 0.00000 178 2.9114 0.00000 179 3.0299 0.00000 180 3.0781 0.00000 181 3.1364 0.00000 182 3.1370 0.00000 183 3.2872 0.00000 184 3.3377 0.00000 185 3.3708 0.00000 186 3.4789 0.00000 187 3.5053 0.00000 188 3.7328 0.00000 189 3.7335 0.00000 190 3.8388 0.00000 191 3.8950 0.00000 192 4.0503 0.00000 193 4.1535 0.00000 194 4.2131 0.00000 195 4.2699 0.00000 196 4.3535 0.00000 197 4.5002 0.00000 198 4.5116 0.00000 199 4.6184 0.00000 200 4.6450 0.00000 201 4.8077 0.00000 202 4.8132 0.00000 203 4.9040 0.00000 204 4.9775 0.00000 205 5.0088 0.00000 206 5.1217 0.00000 207 5.1656 0.00000 208 5.1989 0.00000 209 5.3010 0.00000 210 5.4145 0.00000 211 5.4199 0.00000 212 5.5266 0.00000 213 5.5295 0.00000 214 5.5534 0.00000 215 5.6634 0.00000 216 5.6714 0.00000 217 5.7602 0.00000 218 5.7916 0.00000 219 5.8255 0.00000 220 5.8463 0.00000 221 5.9164 0.00000 222 5.9310 0.00000 223 6.0305 0.00000 224 6.0358 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5513 2.00000 2 -28.5513 2.00000 3 -26.3537 2.00000 4 -26.3537 2.00000 5 -25.6700 2.00000 6 -25.6700 2.00000 7 -25.5461 2.00000 8 -25.5461 2.00000 9 -25.2302 2.00000 10 -25.2302 2.00000 11 -25.0865 2.00000 12 -25.0865 2.00000 13 -24.6433 2.00000 14 -24.6433 2.00000 15 -24.4148 2.00000 16 -24.4148 2.00000 17 -24.3993 2.00000 18 -24.3993 2.00000 19 -24.3417 2.00000 20 -24.3417 2.00000 21 -24.1157 2.00000 22 -24.1157 2.00000 23 -23.3292 2.00000 24 -23.3292 2.00000 25 -23.0882 2.00000 26 -23.0882 2.00000 27 -22.1352 2.00000 28 -22.1352 2.00000 29 -21.8207 2.00000 30 -21.8207 2.00000 31 -21.5789 2.00000 32 -21.5789 2.00000 33 -21.2767 2.00000 34 -21.2767 2.00000 35 -20.3463 2.00000 36 -20.3463 2.00000 37 -20.2581 2.00000 38 -20.2581 2.00000 39 -20.0576 2.00000 40 -20.0576 2.00000 41 -14.7281 2.00000 42 -14.7281 2.00000 43 -14.1906 2.00000 44 -14.1906 2.00000 45 -13.6456 2.00000 46 -13.6456 2.00000 47 -13.4539 2.00000 48 -13.4539 2.00000 49 -12.9185 2.00000 50 -12.9185 2.00000 51 -12.8753 2.00000 52 -12.8753 2.00000 53 -12.6269 2.00000 54 -12.6269 2.00000 55 -11.9324 2.00000 56 -11.9324 2.00000 57 -11.6417 2.00000 58 -11.6417 2.00000 59 -11.5034 2.00000 60 -11.5034 2.00000 61 -11.2698 2.00000 62 -11.2698 2.00000 63 -10.8981 2.00000 64 -10.8981 2.00000 65 -10.7802 2.00000 66 -10.7802 2.00000 67 -10.7342 2.00000 68 -10.7342 2.00000 69 -10.5981 2.00000 70 -10.5981 2.00000 71 -10.2890 2.00000 72 -10.2890 2.00000 73 -10.0798 2.00000 74 -10.0798 2.00000 75 -10.0252 2.00000 76 -10.0252 2.00000 77 -9.8367 2.00000 78 -9.8367 2.00000 79 -9.7372 2.00000 80 -9.7372 2.00000 81 -9.7032 2.00000 82 -9.7032 2.00000 83 -9.5788 2.00000 84 -9.5788 2.00000 85 -8.9901 2.00000 86 -8.9901 2.00000 87 -8.7175 2.00000 88 -8.7175 2.00000 89 -8.5238 2.00000 90 -8.5238 2.00000 91 -8.4612 2.00000 92 -8.4612 2.00000 93 -8.3507 2.00000 94 -8.3507 2.00000 95 -8.1638 2.00000 96 -8.1638 2.00000 97 -8.0794 2.00000 98 -8.0794 2.00000 99 -8.0275 2.00000 100 -8.0275 2.00000 101 -7.9537 2.00000 102 -7.9537 2.00000 103 -7.8473 2.00000 104 -7.8473 2.00000 105 -7.7671 2.00000 106 -7.7671 2.00000 107 -7.7397 2.00000 108 -7.7397 2.00000 109 -7.5627 2.00000 110 -7.5627 2.00000 111 -7.4839 2.00000 112 -7.4839 2.00000 113 -7.4408 2.00000 114 -7.4408 2.00000 115 -7.0784 2.00000 116 -7.0784 2.00000 117 -6.8561 2.00000 118 -6.8561 2.00000 119 -6.7253 2.00000 120 -6.7253 2.00000 121 -6.6827 2.00000 122 -6.6827 2.00000 123 -6.4254 2.00000 124 -6.4254 2.00000 125 -6.3269 2.00000 126 -6.3269 2.00000 127 -6.2308 2.00000 128 -6.2308 2.00000 129 -6.1577 2.00000 130 -6.1577 2.00000 131 -6.0316 2.00000 132 -6.0316 2.00000 133 -5.3456 2.00000 134 -5.3456 2.00000 135 -5.2302 2.00000 136 -5.2302 2.00000 137 -4.9911 2.00000 138 -4.9911 2.00000 139 -4.7850 2.00000 140 -4.7850 2.00000 141 -4.4804 2.00000 142 -4.4804 2.00000 143 -4.3183 2.00000 144 -4.3183 2.00000 145 -4.2544 2.00000 146 -4.2544 2.00000 147 -3.9329 2.00000 148 -3.9329 2.00000 149 -3.7722 2.00000 150 -3.7722 2.00000 151 -3.7164 2.00000 152 -3.7164 2.00000 153 -3.4988 2.00000 154 -3.4988 2.00000 155 -2.4162 2.00000 156 -2.4162 2.00000 157 -2.2043 2.00000 158 -2.2043 2.00000 159 -1.9473 2.00000 160 -1.9473 2.00000 161 -1.0961 0.00000 162 -1.0961 0.00000 163 0.4134 0.00000 164 0.4134 0.00000 165 1.2254 0.00000 166 1.2254 0.00000 167 1.5914 0.00000 168 1.5914 0.00000 169 1.8681 0.00000 170 1.8681 0.00000 171 2.1266 0.00000 172 2.1266 0.00000 173 2.4514 0.00000 174 2.4514 0.00000 175 2.6442 0.00000 176 2.6442 0.00000 177 2.8887 0.00000 178 2.8887 0.00000 179 3.0236 0.00000 180 3.0236 0.00000 181 3.0994 0.00000 182 3.0994 0.00000 183 3.2277 0.00000 184 3.2277 0.00000 185 3.3954 0.00000 186 3.3954 0.00000 187 3.5901 0.00000 188 3.5901 0.00000 189 3.7827 0.00000 190 3.7827 0.00000 191 3.9404 0.00000 192 3.9404 0.00000 193 4.2682 0.00000 194 4.2682 0.00000 195 4.4192 0.00000 196 4.4192 0.00000 197 4.4981 0.00000 198 4.4981 0.00000 199 4.5919 0.00000 200 4.5919 0.00000 201 4.7731 0.00000 202 4.7731 0.00000 203 4.9523 0.00000 204 4.9523 0.00000 205 4.9981 0.00000 206 4.9981 0.00000 207 5.1641 0.00000 208 5.1641 0.00000 209 5.1908 0.00000 210 5.1908 0.00000 211 5.4217 0.00000 212 5.4217 0.00000 213 5.5508 0.00000 214 5.5508 0.00000 215 5.6082 0.00000 216 5.6082 0.00000 217 5.6816 0.00000 218 5.6816 0.00000 219 5.8138 0.00000 220 5.8138 0.00000 221 5.9091 0.00000 222 5.9091 0.00000 223 5.9542 0.00000 224 5.9542 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5491 2.00000 2 -28.5489 2.00000 3 -26.3544 2.00000 4 -26.3521 2.00000 5 -25.6651 2.00000 6 -25.6467 2.00000 7 -25.5730 2.00000 8 -25.5630 2.00000 9 -25.2230 2.00000 10 -25.2153 2.00000 11 -25.1093 2.00000 12 -25.0956 2.00000 13 -24.7062 2.00000 14 -24.7059 2.00000 15 -24.4566 2.00000 16 -24.4432 2.00000 17 -24.4141 2.00000 18 -24.4133 2.00000 19 -24.2216 2.00000 20 -24.2210 2.00000 21 -24.1080 2.00000 22 -24.0953 2.00000 23 -23.3353 2.00000 24 -23.3228 2.00000 25 -23.0899 2.00000 26 -23.0883 2.00000 27 -22.1331 2.00000 28 -22.1297 2.00000 29 -21.8623 2.00000 30 -21.8500 2.00000 31 -21.5631 2.00000 32 -21.5350 2.00000 33 -21.2944 2.00000 34 -21.2433 2.00000 35 -20.3537 2.00000 36 -20.3322 2.00000 37 -20.2793 2.00000 38 -20.2721 2.00000 39 -20.0730 2.00000 40 -20.0268 2.00000 41 -14.8167 2.00000 42 -14.7502 2.00000 43 -14.2006 2.00000 44 -14.1813 2.00000 45 -13.7650 2.00000 46 -13.7383 2.00000 47 -13.4372 2.00000 48 -13.3883 2.00000 49 -13.1186 2.00000 50 -13.0760 2.00000 51 -12.8277 2.00000 52 -12.7359 2.00000 53 -12.5614 2.00000 54 -12.5548 2.00000 55 -11.8810 2.00000 56 -11.7927 2.00000 57 -11.6931 2.00000 58 -11.6457 2.00000 59 -11.4463 2.00000 60 -11.3160 2.00000 61 -11.3096 2.00000 62 -11.1225 2.00000 63 -10.9848 2.00000 64 -10.8758 2.00000 65 -10.8094 2.00000 66 -10.7898 2.00000 67 -10.7241 2.00000 68 -10.6660 2.00000 69 -10.6330 2.00000 70 -10.4711 2.00000 71 -10.2430 2.00000 72 -10.2261 2.00000 73 -10.0785 2.00000 74 -10.0685 2.00000 75 -10.0227 2.00000 76 -9.9897 2.00000 77 -9.9796 2.00000 78 -9.9326 2.00000 79 -9.7335 2.00000 80 -9.6917 2.00000 81 -9.6810 2.00000 82 -9.6777 2.00000 83 -9.5590 2.00000 84 -9.5373 2.00000 85 -9.0638 2.00000 86 -9.0188 2.00000 87 -8.7867 2.00000 88 -8.7543 2.00000 89 -8.6266 2.00000 90 -8.5630 2.00000 91 -8.4109 2.00000 92 -8.3884 2.00000 93 -8.3077 2.00000 94 -8.3035 2.00000 95 -8.1815 2.00000 96 -8.1738 2.00000 97 -8.1144 2.00000 98 -8.1062 2.00000 99 -8.0455 2.00000 100 -8.0330 2.00000 101 -7.9879 2.00000 102 -7.9832 2.00000 103 -7.8829 2.00000 104 -7.8674 2.00000 105 -7.7825 2.00000 106 -7.7547 2.00000 107 -7.6716 2.00000 108 -7.6624 2.00000 109 -7.5774 2.00000 110 -7.5616 2.00000 111 -7.5474 2.00000 112 -7.4670 2.00000 113 -7.4464 2.00000 114 -7.3993 2.00000 115 -7.1717 2.00000 116 -7.0234 2.00000 117 -6.9685 2.00000 118 -6.7685 2.00000 119 -6.7474 2.00000 120 -6.7040 2.00000 121 -6.6675 2.00000 122 -6.6592 2.00000 123 -6.4466 2.00000 124 -6.4083 2.00000 125 -6.3732 2.00000 126 -6.2750 2.00000 127 -6.2702 2.00000 128 -6.2416 2.00000 129 -6.2044 2.00000 130 -6.1718 2.00000 131 -6.1050 2.00000 132 -6.0908 2.00000 133 -5.4077 2.00000 134 -5.3376 2.00000 135 -5.2960 2.00000 136 -5.1808 2.00000 137 -4.9972 2.00000 138 -4.9184 2.00000 139 -4.8205 2.00000 140 -4.8186 2.00000 141 -4.5336 2.00000 142 -4.4161 2.00000 143 -4.3741 2.00000 144 -4.3266 2.00000 145 -4.2533 2.00000 146 -4.2246 2.00000 147 -3.9452 2.00000 148 -3.9306 2.00000 149 -3.8258 2.00000 150 -3.7347 2.00000 151 -3.7110 2.00000 152 -3.7105 2.00000 153 -3.5095 2.00000 154 -3.4603 2.00000 155 -2.4321 2.00000 156 -2.3996 2.00000 157 -2.2377 2.00000 158 -2.1601 2.00000 159 -1.9557 2.00000 160 -1.9375 2.00000 161 -0.8996 0.00000 162 -0.7443 0.00000 163 0.2065 0.00000 164 0.3120 0.00000 165 0.9107 0.00000 166 1.0799 0.00000 167 1.5668 0.00000 168 1.6760 0.00000 169 2.0475 0.00000 170 2.0750 0.00000 171 2.0966 0.00000 172 2.2645 0.00000 173 2.4816 0.00000 174 2.5337 0.00000 175 2.6116 0.00000 176 2.6724 0.00000 177 2.8456 0.00000 178 2.8828 0.00000 179 2.9758 0.00000 180 3.1117 0.00000 181 3.1370 0.00000 182 3.1486 0.00000 183 3.2278 0.00000 184 3.2466 0.00000 185 3.3337 0.00000 186 3.3945 0.00000 187 3.6174 0.00000 188 3.6339 0.00000 189 3.7021 0.00000 190 3.7437 0.00000 191 3.8679 0.00000 192 3.9029 0.00000 193 4.1743 0.00000 194 4.1847 0.00000 195 4.3343 0.00000 196 4.4002 0.00000 197 4.4753 0.00000 198 4.4879 0.00000 199 4.6647 0.00000 200 4.6880 0.00000 201 4.7991 0.00000 202 4.8457 0.00000 203 4.8579 0.00000 204 4.9758 0.00000 205 5.0161 0.00000 206 5.0186 0.00000 207 5.0602 0.00000 208 5.2212 0.00000 209 5.2708 0.00000 210 5.3673 0.00000 211 5.3967 0.00000 212 5.5096 0.00000 213 5.5849 0.00000 214 5.6110 0.00000 215 5.6544 0.00000 216 5.6594 0.00000 217 5.6928 0.00000 218 5.7330 0.00000 219 5.7821 0.00000 220 5.8286 0.00000 221 5.8853 0.00000 222 5.9000 0.00000 223 5.9424 0.00000 224 6.0147 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.010 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.562 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.016 -0.045 0.017 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.092 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.017 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.003 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289202 Edisp (eV): -5.31779 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78677.85707 79011.24852-85574.25444 -375.39671 355.40550 314.89906 Hartree 83422.48290 83739.95000-77792.28480 -188.84074 179.84588 186.37004 E(xc) -1470.64356 -1470.26441 -1473.98939 -0.88741 0.87627 0.85185 Local ************************158996.79592 529.05672 -504.17382 -476.95320 n-local -843.08952 -835.67545 -857.06316 -3.10151 0.89211 1.03523 augment 206.53362 209.17042 220.28771 2.24346 -2.04015 -1.47724 Kinetic 6059.73044 6084.67042 6271.16237 37.23827 -31.04500 -25.80425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72252 -6.41225 -5.80462 0.06534 -0.19462 0.02370 ------------------------------------------------------------------------------------- Total 3.41581 1.32530 -2.41176 0.37741 -0.43384 -1.05480 in kB 2.94853 1.14400 -2.08183 0.32578 -0.37449 -0.91051 external pressure = 0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+01 0.293E+01 0.145E+03 -.370E+01 -.235E+01 -.146E+03 -.617E+00 -.599E+00 0.155E+01 0.145E-03 -.724E-04 -.104E-02 0.429E+01 0.293E+01 0.145E+03 -.370E+01 -.235E+01 -.146E+03 -.617E+00 -.599E+00 0.155E+01 0.145E-03 -.724E-04 -.104E-02 -.655E+00 0.906E+00 -.278E+03 0.385E+00 -.150E+01 0.277E+03 0.259E+00 0.584E+00 0.106E+01 0.235E-03 0.224E-04 0.387E-03 -.655E+00 0.906E+00 -.278E+03 0.385E+00 -.150E+01 0.277E+03 0.259E+00 0.584E+00 0.106E+01 0.235E-03 0.224E-04 0.387E-03 -.106E+02 -.798E+01 -.288E+03 0.905E+01 0.941E+01 0.282E+03 0.151E+01 -.148E+01 0.591E+01 0.232E-03 -.810E-04 -.867E-03 0.458E+01 0.278E+01 0.991E+03 -.580E+01 -.562E+01 -.997E+03 0.116E+01 0.293E+01 0.613E+01 0.362E-03 -.593E-03 -.803E-03 -.106E+02 -.798E+01 -.288E+03 0.905E+01 0.941E+01 0.282E+03 0.151E+01 -.148E+01 0.591E+01 0.232E-03 -.810E-04 -.867E-03 0.458E+01 0.278E+01 0.991E+03 -.580E+01 -.562E+01 -.997E+03 0.116E+01 0.293E+01 0.613E+01 0.362E-03 -.593E-03 -.803E-03 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.221E+02 0.106E+02 0.362E-03 0.231E-04 0.435E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.187E+02 0.265E-02 0.116E-03 -.466E-04 -.188E+03 0.108E+03 -.169E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.221E+02 0.106E+02 0.362E-03 0.231E-04 0.435E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.187E+02 0.265E-02 0.116E-03 -.466E-04 -.171E+02 -.911E+02 -.856E+03 0.193E+02 0.102E+03 0.886E+03 -.222E+01 -.110E+02 -.303E+02 -.274E-03 -.165E-02 0.364E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.332E+01 0.424E+02 0.327E+02 -.937E-05 -.679E-03 -.305E-02 -.171E+02 -.911E+02 -.856E+03 0.193E+02 0.102E+03 0.886E+03 -.222E+01 -.110E+02 -.303E+02 -.274E-03 -.165E-02 0.364E-02 -.168E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.332E+01 0.424E+02 0.327E+02 -.937E-05 -.679E-03 -.305E-02 0.126E+02 -.202E+03 0.366E+02 -.161E+02 0.243E+03 -.675E+02 0.356E+01 -.407E+02 0.309E+02 0.976E-03 -.556E-03 0.768E-04 0.602E+02 0.985E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.495E+01 0.133E+02 -.292E+02 -.724E-03 0.184E-02 0.108E-02 0.126E+02 -.202E+03 0.366E+02 -.161E+02 0.243E+03 -.675E+02 0.356E+01 -.407E+02 0.309E+02 0.976E-03 -.556E-03 0.768E-04 0.602E+02 0.985E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.495E+01 0.133E+02 -.292E+02 -.724E-03 0.184E-02 0.108E-02 0.175E+03 0.145E+03 -.244E+03 -.209E+03 -.171E+03 0.237E+03 0.343E+02 0.267E+02 0.724E+01 -.511E-03 0.103E-02 -.215E-02 -.230E+03 -.106E+03 0.104E+04 0.263E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.713E+01 -.522E-02 -.496E-03 -.108E-02 0.175E+03 0.145E+03 -.244E+03 -.209E+03 -.171E+03 0.237E+03 0.343E+02 0.267E+02 0.724E+01 -.511E-03 0.103E-02 -.215E-02 -.230E+03 -.106E+03 0.104E+04 0.263E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.713E+01 -.522E-02 -.496E-03 -.108E-02 -.683E+01 -.139E+02 0.197E+03 -.784E+01 0.813E+01 -.232E+03 0.147E+02 0.578E+01 0.353E+02 -.674E-03 -.151E-02 0.839E-03 0.147E+02 0.278E+02 0.589E+03 -.545E+01 -.393E+02 -.563E+03 -.917E+01 0.115E+02 -.268E+02 -.169E-02 -.137E-02 -.443E-02 -.683E+01 -.139E+02 0.197E+03 -.784E+01 0.813E+01 -.232E+03 0.147E+02 0.578E+01 0.353E+02 -.674E-03 -.151E-02 0.839E-03 0.147E+02 0.278E+02 0.589E+03 -.545E+01 -.393E+02 -.563E+03 -.917E+01 0.115E+02 -.268E+02 -.169E-02 -.137E-02 -.443E-02 -.398E+02 0.418E+02 0.945E+02 0.767E+02 -.491E+02 -.772E+02 -.369E+02 0.720E+01 -.173E+02 -.581E-03 0.261E-02 -.397E-02 0.456E+02 -.544E+02 0.733E+03 -.686E+02 0.615E+02 -.721E+03 0.230E+02 -.715E+01 -.116E+02 -.721E-03 -.121E-02 0.392E-02 -.398E+02 0.418E+02 0.945E+02 0.767E+02 -.491E+02 -.772E+02 -.369E+02 0.720E+01 -.173E+02 -.581E-03 0.261E-02 -.397E-02 0.456E+02 -.544E+02 0.733E+03 -.686E+02 0.615E+02 -.721E+03 0.230E+02 -.715E+01 -.116E+02 -.721E-03 -.121E-02 0.392E-02 0.568E+02 -.330E+02 0.169E+03 -.774E+02 0.414E+02 -.137E+03 0.205E+02 -.838E+01 -.312E+02 0.116E-02 -.344E-03 -.517E-02 -.565E+02 -.859E+01 0.523E+03 0.430E+02 -.423E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.386E-02 -.887E-03 -.347E-02 0.568E+02 -.330E+02 0.169E+03 -.774E+02 0.414E+02 -.137E+03 0.205E+02 -.838E+01 -.312E+02 0.116E-02 -.344E-03 -.517E-02 -.565E+02 -.859E+01 0.523E+03 0.430E+02 -.423E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 0.386E-02 -.887E-03 -.347E-02 0.307E+01 -.744E+01 -.751E+03 -.209E+02 0.895E+01 0.780E+03 0.178E+02 -.154E+01 -.283E+02 -.352E-03 -.601E-03 0.501E-03 0.330E+02 0.693E+01 -.108E+04 -.535E+02 0.101E+02 0.111E+04 0.205E+02 -.170E+02 -.271E+02 -.174E-02 -.335E-02 0.418E-02 0.307E+01 -.744E+01 -.751E+03 -.209E+02 0.895E+01 0.780E+03 0.178E+02 -.154E+01 -.283E+02 -.352E-03 -.601E-03 0.501E-03 0.330E+02 0.693E+01 -.108E+04 -.535E+02 0.101E+02 0.111E+04 0.205E+02 -.170E+02 -.271E+02 -.174E-02 -.335E-02 0.418E-02 0.236E+01 0.529E+00 -.788E+03 0.139E+02 0.179E+01 0.814E+03 -.164E+02 -.232E+01 -.268E+02 0.511E-02 0.711E-02 0.108E-02 -.332E+02 0.121E+02 -.108E+04 0.557E+02 0.541E+01 0.111E+04 -.224E+02 -.176E+02 -.267E+02 -.713E-02 0.106E-02 -.554E-02 0.236E+01 0.529E+00 -.788E+03 0.139E+02 0.179E+01 0.814E+03 -.164E+02 -.232E+01 -.268E+02 0.511E-02 0.711E-02 0.108E-02 -.332E+02 0.121E+02 -.108E+04 0.557E+02 0.541E+01 0.111E+04 -.224E+02 -.176E+02 -.267E+02 -.713E-02 0.106E-02 -.554E-02 -.329E+02 -.381E+02 -.110E+04 0.593E+02 0.474E+02 0.107E+04 -.263E+02 -.942E+01 0.324E+02 -.945E-03 0.179E-02 0.449E-02 0.437E+01 -.109E+02 -.394E+03 -.327E+01 0.265E+02 0.418E+03 -.116E+01 -.156E+02 -.243E+02 0.361E-02 0.695E-03 -.158E-02 -.329E+02 -.381E+02 -.110E+04 0.593E+02 0.474E+02 0.107E+04 -.263E+02 -.942E+01 0.324E+02 -.945E-03 0.179E-02 0.449E-02 0.437E+01 -.109E+02 -.394E+03 -.327E+01 0.265E+02 0.418E+03 -.116E+01 -.156E+02 -.243E+02 0.361E-02 0.695E-03 -.158E-02 0.108E+02 -.529E+02 -.241E+02 -.126E+02 0.593E+02 0.292E+02 0.184E+01 -.636E+01 -.508E+01 -.154E-04 0.762E-04 -.350E-03 0.103E+01 0.116E+02 0.174E+03 0.706E+00 -.144E+02 -.178E+03 -.174E+01 0.285E+01 0.454E+01 -.167E-03 0.156E-03 -.581E-05 0.108E+02 -.529E+02 -.241E+02 -.126E+02 0.593E+02 0.292E+02 0.184E+01 -.636E+01 -.508E+01 -.154E-04 0.762E-04 -.350E-03 0.103E+01 0.116E+02 0.174E+03 0.706E+00 -.144E+02 -.178E+03 -.174E+01 0.285E+01 0.454E+01 -.167E-03 0.156E-03 -.581E-05 -.503E+02 0.320E+02 -.496E+01 0.566E+02 -.364E+02 0.830E+01 -.618E+01 0.446E+01 -.330E+01 0.264E-04 -.426E-04 -.441E-03 0.415E+02 -.237E+02 0.134E+03 -.470E+02 0.288E+02 -.136E+03 0.546E+01 -.505E+01 0.219E+01 -.118E-03 -.889E-04 -.376E-03 -.503E+02 0.320E+02 -.496E+01 0.566E+02 -.364E+02 0.830E+01 -.618E+01 0.446E+01 -.330E+01 0.264E-04 -.426E-04 -.441E-03 0.415E+02 -.237E+02 0.134E+03 -.470E+02 0.288E+02 -.136E+03 0.546E+01 -.505E+01 0.219E+01 -.118E-03 -.888E-04 -.376E-03 0.561E+02 0.531E+02 0.475E+02 -.623E+02 -.583E+02 -.494E+02 0.620E+01 0.527E+01 0.194E+01 -.793E-04 -.367E-04 -.582E-03 -.353E+02 -.242E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.311E+00 -.663E-04 -.108E-03 -.101E-03 0.561E+02 0.531E+02 0.475E+02 -.623E+02 -.583E+02 -.494E+02 0.620E+01 0.527E+01 0.194E+01 -.793E-04 -.367E-04 -.582E-03 -.353E+02 -.242E+02 0.113E+03 0.414E+02 0.280E+02 -.113E+03 -.609E+01 -.385E+01 -.311E+00 -.663E-04 -.108E-03 -.101E-03 0.253E+02 -.554E+02 0.257E+02 -.283E+02 0.625E+02 -.266E+02 0.298E+01 -.711E+01 0.963E+00 0.127E-04 -.459E-04 -.567E-03 -.877E+01 0.223E+02 0.190E+03 0.939E+01 -.277E+02 -.195E+03 -.615E+00 0.548E+01 0.476E+01 0.491E-04 0.176E-03 0.133E-03 0.253E+02 -.554E+02 0.257E+02 -.283E+02 0.625E+02 -.266E+02 0.298E+01 -.711E+01 0.963E+00 0.127E-04 -.459E-04 -.567E-03 -.877E+01 0.223E+02 0.190E+03 0.939E+01 -.277E+02 -.195E+03 -.615E+00 0.548E+01 0.476E+01 0.491E-04 0.176E-03 0.133E-03 -.672E+02 -.217E+02 0.756E+02 0.744E+02 0.233E+02 -.788E+02 -.714E+01 -.167E+01 0.324E+01 -.949E-05 0.639E-04 -.539E-03 0.155E+01 -.283E+01 0.163E+03 -.501E+01 0.339E+01 -.168E+03 0.346E+01 -.566E+00 0.476E+01 0.106E-03 0.503E-04 -.245E-03 -.672E+02 -.217E+02 0.756E+02 0.744E+02 0.233E+02 -.788E+02 -.714E+01 -.167E+01 0.324E+01 -.949E-05 0.639E-04 -.539E-03 0.155E+01 -.283E+01 0.163E+03 -.501E+01 0.339E+01 -.168E+03 0.346E+01 -.566E+00 0.476E+01 0.106E-03 0.503E-04 -.245E-03 0.294E+02 0.248E+02 0.816E+02 -.315E+02 -.284E+02 -.853E+02 0.211E+01 0.366E+01 0.371E+01 -.569E-04 -.167E-03 -.668E-03 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.368E+02 -.116E+03 -.689E+01 -.390E+01 0.160E+01 0.222E-03 0.119E-03 -.351E-03 0.294E+02 0.248E+02 0.816E+02 -.315E+02 -.284E+02 -.853E+02 0.211E+01 0.366E+01 0.371E+01 -.569E-04 -.167E-03 -.668E-03 -.596E+02 -.328E+02 0.114E+03 0.665E+02 0.368E+02 -.116E+03 -.689E+01 -.390E+01 0.160E+01 0.222E-03 0.119E-03 -.351E-03 0.338E+01 -.207E+02 -.389E+02 -.460E+01 0.250E+02 0.331E+02 0.123E+01 -.427E+01 0.577E+01 0.206E-05 0.154E-03 0.776E-04 0.159E+02 0.633E+02 -.150E+03 -.162E+02 -.706E+02 0.148E+03 0.318E+00 0.727E+01 0.232E+01 -.702E-04 0.389E-03 0.443E-03 0.338E+01 -.207E+02 -.389E+02 -.460E+01 0.250E+02 0.331E+02 0.123E+01 -.427E+01 0.577E+01 0.206E-05 0.154E-03 0.776E-04 0.159E+02 0.633E+02 -.150E+03 -.162E+02 -.706E+02 0.148E+03 0.318E+00 0.727E+01 0.232E+01 -.702E-04 0.389E-03 0.443E-03 -.500E+02 0.128E+02 -.104E+03 0.563E+02 -.167E+02 0.103E+03 -.629E+01 0.389E+01 0.136E+01 0.389E-04 0.123E-03 0.196E-03 -.508E+02 -.192E+02 -.149E+03 0.571E+02 0.216E+02 0.145E+03 -.630E+01 -.238E+01 0.314E+01 -.239E-03 -.283E-03 0.443E-03 -.500E+02 0.128E+02 -.104E+03 0.563E+02 -.167E+02 0.103E+03 -.629E+01 0.389E+01 0.136E+01 0.389E-04 0.123E-03 0.196E-03 -.508E+02 -.192E+02 -.149E+03 0.571E+02 0.216E+02 0.145E+03 -.630E+01 -.238E+01 0.314E+01 -.239E-03 -.283E-03 0.443E-03 0.470E+02 0.148E+02 -.104E+03 -.529E+02 -.187E+02 0.103E+03 0.594E+01 0.393E+01 0.162E+01 -.104E-03 0.860E-04 0.615E-04 0.523E+02 -.179E+02 -.146E+03 -.588E+02 0.204E+02 0.143E+03 0.652E+01 -.243E+01 0.322E+01 -.430E-03 0.973E-05 -.326E-04 0.470E+02 0.148E+02 -.104E+03 -.529E+02 -.187E+02 0.103E+03 0.594E+01 0.393E+01 0.162E+01 -.104E-03 0.860E-04 0.615E-04 0.523E+02 -.179E+02 -.146E+03 -.588E+02 0.204E+02 0.143E+03 0.652E+01 -.243E+01 0.322E+01 -.430E-03 0.973E-05 -.326E-04 -.368E+01 -.134E+02 -.495E+02 0.479E+01 0.173E+02 0.443E+02 -.113E+01 -.381E+01 0.515E+01 -.128E-04 -.109E-04 0.524E-03 -.119E+02 0.666E+02 -.154E+03 0.118E+02 -.741E+02 0.152E+03 0.146E-01 0.751E+01 0.204E+01 -.274E-03 -.732E-03 -.218E-03 -.368E+01 -.134E+02 -.495E+02 0.479E+01 0.173E+02 0.443E+02 -.113E+01 -.381E+01 0.515E+01 -.128E-04 -.109E-04 0.524E-03 -.119E+02 0.666E+02 -.154E+03 0.118E+02 -.741E+02 0.152E+03 0.146E-01 0.751E+01 0.204E+01 -.274E-03 -.732E-03 -.218E-03 0.666E+02 -.467E+02 -.211E+03 -.733E+02 0.513E+02 0.213E+03 0.674E+01 -.460E+01 -.220E+01 -.215E-04 0.543E-04 0.561E-03 0.375E+02 0.114E+02 -.592E+01 -.441E+02 -.131E+02 0.201E+01 0.664E+01 0.169E+01 0.386E+01 0.636E-04 -.751E-04 -.150E-03 0.666E+02 -.467E+02 -.211E+03 -.733E+02 0.513E+02 0.213E+03 0.674E+01 -.460E+01 -.220E+01 -.215E-04 0.543E-04 0.561E-03 0.375E+02 0.114E+02 -.592E+01 -.441E+02 -.131E+02 0.201E+01 0.664E+01 0.169E+01 0.386E+01 0.636E-04 -.751E-04 -.150E-03 -.157E+02 0.540E+02 -.244E+03 0.173E+02 -.598E+02 0.250E+03 -.157E+01 0.584E+01 -.588E+01 0.148E-03 -.470E-04 0.586E-03 -.336E+02 0.222E+02 -.522E+01 0.401E+02 -.249E+02 0.120E+01 -.640E+01 0.271E+01 0.394E+01 -.135E-03 -.865E-05 0.204E-04 -.157E+02 0.540E+02 -.244E+03 0.173E+02 -.598E+02 0.250E+03 -.157E+01 0.584E+01 -.588E+01 0.148E-03 -.470E-04 0.586E-03 -.336E+02 0.222E+02 -.522E+01 0.401E+02 -.249E+02 0.120E+01 -.640E+01 0.271E+01 0.394E+01 -.135E-03 -.865E-05 0.204E-04 ----------------------------------------------------------------------------------------------- -.184E+01 0.487E+02 0.147E+03 -.213E-13 0.242E-12 0.217E-11 0.184E+01 -.487E+02 -.147E+03 -.600E-02 0.542E-02 -.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25929 -0.10588 15.12273 -0.028077 0.002772 0.017833 3.34594 4.84441 15.12273 -0.028077 0.002772 0.017833 6.98401 9.12952 21.22427 -0.012487 -0.016226 0.005773 3.37877 4.17923 21.22427 -0.012487 -0.016226 0.005773 3.26223 8.19242 19.01856 -0.058416 -0.047644 0.004657 3.79742 1.50661 12.62433 -0.055342 0.090480 0.066167 6.86746 3.24213 19.01856 -0.058416 -0.047644 0.004657 0.19219 6.45691 12.62433 -0.055342 0.090480 0.066167 0.89935 2.45610 18.77723 0.001747 0.005747 -0.012571 6.29482 7.38256 12.29934 0.047886 -0.039465 0.012463 4.50458 7.40640 18.77723 0.001747 0.005747 -0.012571 2.68959 2.43227 12.29934 0.047886 -0.039465 0.012463 3.36814 8.74906 20.48455 -0.009578 0.019241 -0.022297 3.89104 0.34233 11.77949 0.013326 -0.007036 -0.017978 6.97337 3.79877 20.48455 -0.009578 0.019241 -0.022297 0.28580 5.29263 11.77949 0.013326 -0.007036 -0.017978 3.10338 9.33068 18.14350 0.014325 0.047755 -0.044322 3.55337 0.99446 14.10018 0.010687 0.013573 -0.044306 6.70862 4.38038 18.14350 0.014325 0.047755 -0.044322 -0.05186 5.94475 14.10018 0.010687 0.013573 -0.044306 2.10328 7.26967 18.99256 0.013079 0.024857 -0.028481 5.09086 2.28799 12.69637 -0.023881 -0.032288 -0.029299 5.70851 2.31938 18.99256 0.013079 0.024857 -0.028481 1.48562 7.23828 12.69637 -0.023881 -0.032288 -0.029299 1.10428 0.61880 16.54528 0.008661 0.007553 0.020247 5.40456 8.78279 14.20882 0.049700 -0.024650 -0.026454 4.70952 5.56910 16.54528 0.008661 0.007553 0.020247 1.79932 3.83249 14.20882 0.049700 -0.024650 -0.026454 1.83262 5.23670 16.63332 0.023665 -0.031722 -0.013098 4.86285 4.60430 13.87877 0.034329 0.013694 -0.005044 5.43786 0.28640 16.63332 0.023665 -0.031722 -0.013098 1.25761 9.55459 13.87877 0.034329 0.013694 -0.005044 0.52241 7.70887 15.87414 -0.061495 -0.054854 -0.033900 6.70306 1.90650 14.61693 0.000213 -0.038750 0.063100 4.12765 2.75857 15.87414 -0.061495 -0.054854 -0.033900 3.09783 6.85680 14.61693 0.000213 -0.038750 0.063100 1.29215 0.58738 20.64864 0.020788 -0.052077 0.018577 1.29832 7.89006 21.98816 -0.034973 -0.001465 0.053753 4.89739 5.53767 20.64864 0.020788 -0.052077 0.018577 4.90356 2.93977 21.98816 -0.034973 -0.001465 0.053753 1.80438 5.49086 20.78958 -0.021882 -0.001043 0.009057 1.86454 2.92651 21.99710 0.047684 -0.087830 0.022041 5.40962 0.54057 20.78958 -0.021882 -0.001043 0.009057 5.46978 7.87680 21.99710 0.047684 -0.087830 0.022041 3.48199 5.11482 23.15155 -0.003941 -0.033195 0.004422 3.31309 3.34036 19.41368 -0.054555 0.041268 0.054701 7.08722 0.16452 23.15155 -0.003941 -0.033195 0.004422 6.91832 8.29066 19.41368 -0.054555 0.041268 0.054701 0.90257 1.35046 17.15508 0.024537 -0.016830 0.009776 5.73305 8.25479 13.36816 0.002340 0.004165 0.032739 4.50780 6.30076 17.15508 0.024537 -0.016830 0.009776 2.12781 3.30450 13.36816 0.002340 0.004165 0.032739 1.82759 0.10684 16.95350 0.002094 -0.005503 0.013579 4.71257 9.43100 13.91822 -0.024250 0.034743 -0.000192 5.43282 5.05714 16.95350 0.002094 -0.005503 0.013579 1.10734 4.48071 13.91822 -0.024250 0.034743 -0.000192 1.09981 4.63657 16.40393 0.018245 -0.007534 -0.024001 5.71554 5.12898 13.91454 -0.009023 0.002134 0.007272 4.70505 9.58686 16.40393 0.018245 -0.007534 -0.024001 2.11031 0.17868 13.91454 -0.009023 0.002134 0.007272 1.43541 6.13623 16.50058 0.017166 -0.017736 0.018284 4.96148 3.84427 13.23337 -0.006853 -0.016768 -0.010330 5.04065 1.18594 16.50058 0.017166 -0.017736 0.018284 1.35625 8.79457 13.23337 -0.006853 -0.016768 -0.010330 1.39971 7.90856 15.47255 0.027341 0.015797 -0.021189 6.09836 2.01646 13.78175 -0.021912 -0.009461 -0.032956 5.00495 2.95826 15.47255 0.027341 0.015797 -0.021189 2.49313 6.96675 13.78175 -0.021912 -0.009461 -0.032956 0.16145 7.02573 15.16308 0.018499 0.056889 0.031708 0.32805 2.38112 14.41026 0.025098 0.021190 0.001017 3.76669 2.07543 15.16308 0.018499 0.056889 0.031708 3.93329 7.33141 14.41026 0.025098 0.021190 0.001017 1.13124 1.17270 19.84873 0.005115 0.043652 -0.016983 1.26511 6.94754 21.67477 -0.007864 -0.006694 -0.017493 4.73647 6.12300 19.84873 0.005115 0.043652 -0.016983 4.87034 1.99724 21.67477 -0.007864 -0.006694 -0.017493 2.12229 0.07169 20.45609 -0.018631 0.005449 0.002070 2.14279 8.20028 21.55364 -0.014029 0.010861 -0.001365 5.72753 5.02199 20.45609 -0.018631 0.005449 0.002070 5.74803 3.24998 21.55364 -0.014029 0.010861 -0.001365 0.99335 4.95161 20.55806 0.017317 0.015780 0.016180 1.02270 3.23267 21.56962 -0.042221 -0.012034 -0.014477 4.59858 0.00132 20.55806 0.017317 0.015780 0.016180 4.62794 8.18297 21.56962 -0.042221 -0.012034 -0.014477 1.97365 6.09479 19.98283 -0.004159 0.025922 -0.012805 1.85885 1.97357 21.72443 0.007362 0.034202 -0.003423 5.57889 1.14449 19.98283 -0.004159 0.025922 -0.012805 5.46408 6.92386 21.72443 0.007362 0.034202 -0.003423 2.70079 5.62502 23.42499 -0.002807 0.026275 0.014272 2.48357 3.11935 18.92592 0.001521 0.015853 -0.016712 6.30602 0.67472 23.42499 -0.002807 0.026275 0.014272 6.08880 8.06965 18.92592 0.001521 0.015853 -0.016712 0.03159 -0.50166 23.84391 -0.007381 0.010921 0.006064 0.49118 7.95099 18.92341 0.071033 -0.029968 -0.056075 3.63682 4.44863 23.84391 -0.007381 0.010921 0.006064 4.09642 3.00069 18.92341 0.071033 -0.029968 -0.056075 ----------------------------------------------------------------------------------- total drift: 0.000668 -0.003396 0.001123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7474771891 eV energy without entropy= -504.7474771886 energy(sigma->0) = -504.74747719 d Force = 0.9186367E-03[ 0.240E-04, 0.181E-02] d Energy = 0.9485078E-03-0.299E-04 d Force = 0.9347538E+00[ 0.951E+00, 0.919E+00] d Ewald = 0.9347510E+00 0.275E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6028656E-03 (-0.1171234E+00) number of electron 319.9999989 magnetization augmentation part 24.2961277 magnetization free energy = -0.499430291472E+03 energy without entropy= -0.499430291471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2180076E-02 (-0.2568113E-02) number of electron 319.9999989 magnetization augmentation part 24.2955971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.0550 free energy = -0.499432471548E+03 energy without entropy= -0.499432471547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2181209E-03 (-0.6394161E-04) number of electron 319.9999989 magnetization augmentation part 24.2958969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 0.9995 1.9048 free energy = -0.499432253427E+03 energy without entropy= -0.499432253426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3167861E-04 (-0.3753719E-04) number of electron 319.9999989 magnetization augmentation part 24.2963582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 2.0868 1.0112 1.0112 free energy = -0.499432221748E+03 energy without entropy= -0.499432221747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2189321E-05 (-0.5987921E-05) number of electron 319.9999989 magnetization augmentation part 24.2963582 magnetization free energy = -0.499432219559E+03 energy without entropy= -0.499432219557E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6682 2 -41.6682 3 -44.5889 4 -44.5889 5-100.1122 6 -96.0230 7-100.1122 8 -96.0230 9 -79.8888 10 -75.6764 11 -79.8888 12 -75.6764 13 -80.2137 14 -75.2989 15 -80.2137 16 -75.2989 17 -79.4383 18 -76.1733 19 -79.4383 20 -76.1733 21 -79.7891 22 -75.9247 23 -79.7891 24 -75.9247 25 -78.5861 26 -77.1038 27 -78.5861 28 -77.1038 29 -78.3645 30 -76.6842 31 -78.3645 32 -76.6842 33 -77.5358 34 -77.2685 35 -77.5358 36 -77.2685 37 -80.7682 38 -80.7376 39 -80.7682 40 -80.7376 41 -80.6908 42 -80.5646 43 -80.6908 44 -80.5646 45 -81.6442 46 -79.9110 47 -81.6442 48 -79.9110 49 -42.5200 50 -39.4045 51 -42.5200 52 -39.4045 53 -42.3823 54 -40.5298 55 -42.3823 56 -40.5298 57 -42.2915 58 -39.8836 59 -42.2915 60 -39.8836 61 -41.7288 62 -39.7812 63 -41.7288 64 -39.7812 65 -41.3643 66 -39.7231 67 -41.3643 68 -39.7231 69 -39.9621 70 -40.9748 71 -39.9621 72 -40.9748 73 -43.7996 74 -44.1973 75 -43.7996 76 -44.1973 77 -44.1465 78 -44.1151 79 -44.1465 80 -44.1151 81 -44.0235 82 -44.0819 83 -44.0235 84 -44.0819 85 -43.4386 86 -44.0849 87 -43.4386 88 -44.0849 89 -45.5093 90 -43.2883 91 -45.5093 92 -43.2883 93 -45.4582 94 -43.2759 95 -45.4582 96 -43.2759 E-fermi : -1.7146 XC(G=0): -4.2569 alpha+bet : -3.1374 Fermi energy: -1.7145662061 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5652 2.00000 2 -28.5473 2.00000 3 -26.3572 2.00000 4 -26.3476 2.00000 5 -25.7256 2.00000 6 -25.6292 2.00000 7 -25.5288 2.00000 8 -25.4450 2.00000 9 -25.4323 2.00000 10 -25.2002 2.00000 11 -25.0736 2.00000 12 -25.0281 2.00000 13 -24.6491 2.00000 14 -24.6375 2.00000 15 -24.4271 2.00000 16 -24.4217 2.00000 17 -24.4049 2.00000 18 -24.3951 2.00000 19 -24.3477 2.00000 20 -24.3411 2.00000 21 -24.1763 2.00000 22 -24.0707 2.00000 23 -23.3429 2.00000 24 -23.3225 2.00000 25 -23.0947 2.00000 26 -23.0941 2.00000 27 -22.1434 2.00000 28 -22.1426 2.00000 29 -21.8197 2.00000 30 -21.8118 2.00000 31 -21.6318 2.00000 32 -21.5527 2.00000 33 -21.3384 2.00000 34 -21.2274 2.00000 35 -20.3669 2.00000 36 -20.3070 2.00000 37 -20.2734 2.00000 38 -20.2427 2.00000 39 -20.1002 2.00000 40 -20.0289 2.00000 41 -14.8802 2.00000 42 -14.4855 2.00000 43 -14.2004 2.00000 44 -14.1763 2.00000 45 -13.8831 2.00000 46 -13.7550 2.00000 47 -13.4935 2.00000 48 -13.1525 2.00000 49 -12.9764 2.00000 50 -12.8925 2.00000 51 -12.8836 2.00000 52 -12.8297 2.00000 53 -12.6042 2.00000 54 -12.5750 2.00000 55 -12.0931 2.00000 56 -11.8789 2.00000 57 -11.7792 2.00000 58 -11.6490 2.00000 59 -11.5916 2.00000 60 -11.3318 2.00000 61 -11.2779 2.00000 62 -11.2377 2.00000 63 -11.0083 2.00000 64 -10.8294 2.00000 65 -10.7995 2.00000 66 -10.7639 2.00000 67 -10.6918 2.00000 68 -10.6779 2.00000 69 -10.6171 2.00000 70 -10.4858 2.00000 71 -10.4328 2.00000 72 -10.2276 2.00000 73 -10.1545 2.00000 74 -10.0545 2.00000 75 -10.0376 2.00000 76 -10.0124 2.00000 77 -9.9821 2.00000 78 -9.7854 2.00000 79 -9.7621 2.00000 80 -9.7600 2.00000 81 -9.7394 2.00000 82 -9.6282 2.00000 83 -9.6095 2.00000 84 -9.4903 2.00000 85 -9.1768 2.00000 86 -8.8993 2.00000 87 -8.7265 2.00000 88 -8.7217 2.00000 89 -8.5153 2.00000 90 -8.5068 2.00000 91 -8.5042 2.00000 92 -8.3728 2.00000 93 -8.3726 2.00000 94 -8.3471 2.00000 95 -8.2174 2.00000 96 -8.1486 2.00000 97 -8.1006 2.00000 98 -8.0593 2.00000 99 -7.9892 2.00000 100 -7.9821 2.00000 101 -7.9138 2.00000 102 -7.9119 2.00000 103 -7.8941 2.00000 104 -7.8581 2.00000 105 -7.8190 2.00000 106 -7.7973 2.00000 107 -7.7702 2.00000 108 -7.7514 2.00000 109 -7.7428 2.00000 110 -7.5287 2.00000 111 -7.5140 2.00000 112 -7.4658 2.00000 113 -7.4489 2.00000 114 -7.3204 2.00000 115 -7.1253 2.00000 116 -6.9320 2.00000 117 -6.8093 2.00000 118 -6.7715 2.00000 119 -6.7677 2.00000 120 -6.7240 2.00000 121 -6.7199 2.00000 122 -6.6977 2.00000 123 -6.4821 2.00000 124 -6.4777 2.00000 125 -6.3591 2.00000 126 -6.3338 2.00000 127 -6.2577 2.00000 128 -6.2537 2.00000 129 -6.2061 2.00000 130 -6.0568 2.00000 131 -6.0518 2.00000 132 -6.0050 2.00000 133 -5.4173 2.00000 134 -5.3233 2.00000 135 -5.3031 2.00000 136 -5.1955 2.00000 137 -5.0101 2.00000 138 -4.9524 2.00000 139 -4.8307 2.00000 140 -4.7524 2.00000 141 -4.5028 2.00000 142 -4.4918 2.00000 143 -4.4162 2.00000 144 -4.2789 2.00000 145 -4.2697 2.00000 146 -4.1466 2.00000 147 -3.9263 2.00000 148 -3.8997 2.00000 149 -3.8080 2.00000 150 -3.7893 2.00000 151 -3.6946 2.00000 152 -3.6727 2.00000 153 -3.5812 2.00000 154 -3.4418 2.00000 155 -2.4494 2.00000 156 -2.3900 2.00000 157 -2.2465 2.00000 158 -2.1448 2.00000 159 -1.9403 2.00000 160 -1.9170 2.00000 161 -1.5160 0.00000 162 -0.3197 0.00000 163 -0.0084 0.00000 164 0.3650 0.00000 165 1.0674 0.00000 166 1.2282 0.00000 167 1.4704 0.00000 168 1.8458 0.00000 169 1.9492 0.00000 170 1.9746 0.00000 171 1.9750 0.00000 172 2.1872 0.00000 173 2.4445 0.00000 174 2.5252 0.00000 175 2.6677 0.00000 176 2.7407 0.00000 177 2.8297 0.00000 178 2.9364 0.00000 179 2.9625 0.00000 180 2.9804 0.00000 181 3.0018 0.00000 182 3.1460 0.00000 183 3.1629 0.00000 184 3.2527 0.00000 185 3.3242 0.00000 186 3.4757 0.00000 187 3.5480 0.00000 188 3.7273 0.00000 189 3.7367 0.00000 190 3.7712 0.00000 191 3.7878 0.00000 192 3.9350 0.00000 193 4.1133 0.00000 194 4.1327 0.00000 195 4.1418 0.00000 196 4.2036 0.00000 197 4.2929 0.00000 198 4.4314 0.00000 199 4.4692 0.00000 200 4.6501 0.00000 201 4.7030 0.00000 202 4.8589 0.00000 203 4.9669 0.00000 204 5.0083 0.00000 205 5.1828 0.00000 206 5.2298 0.00000 207 5.2783 0.00000 208 5.2864 0.00000 209 5.3072 0.00000 210 5.3137 0.00000 211 5.4511 0.00000 212 5.4929 0.00000 213 5.5285 0.00000 214 5.5824 0.00000 215 5.6291 0.00000 216 5.6385 0.00000 217 5.7529 0.00000 218 5.7697 0.00000 219 5.8236 0.00000 220 5.8756 0.00000 221 5.8983 0.00000 222 5.9379 0.00000 223 5.9527 0.00000 224 6.0617 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5585 2.00000 2 -28.5496 2.00000 3 -26.3543 2.00000 4 -26.3495 2.00000 5 -25.7073 2.00000 6 -25.6616 2.00000 7 -25.5032 2.00000 8 -25.4638 2.00000 9 -25.3868 2.00000 10 -25.2714 2.00000 11 -25.0668 2.00000 12 -25.0454 2.00000 13 -24.7064 2.00000 14 -24.6913 2.00000 15 -24.4594 2.00000 16 -24.4446 2.00000 17 -24.4206 2.00000 18 -24.4095 2.00000 19 -24.2415 2.00000 20 -24.2075 2.00000 21 -24.1537 2.00000 22 -24.0736 2.00000 23 -23.3382 2.00000 24 -23.3279 2.00000 25 -23.0953 2.00000 26 -23.0950 2.00000 27 -22.1397 2.00000 28 -22.1389 2.00000 29 -21.8514 2.00000 30 -21.8509 2.00000 31 -21.5862 2.00000 32 -21.5461 2.00000 33 -21.3005 2.00000 34 -21.2486 2.00000 35 -20.3475 2.00000 36 -20.3130 2.00000 37 -20.2791 2.00000 38 -20.2682 2.00000 39 -20.0765 2.00000 40 -20.0410 2.00000 41 -14.8598 2.00000 42 -14.6860 2.00000 43 -14.1948 2.00000 44 -14.1824 2.00000 45 -13.8879 2.00000 46 -13.8076 2.00000 47 -13.3488 2.00000 48 -13.3097 2.00000 49 -13.1246 2.00000 50 -13.0433 2.00000 51 -12.7908 2.00000 52 -12.7664 2.00000 53 -12.5818 2.00000 54 -12.5143 2.00000 55 -12.0027 2.00000 56 -11.9456 2.00000 57 -11.6054 2.00000 58 -11.5230 2.00000 59 -11.5014 2.00000 60 -11.3016 2.00000 61 -11.2381 2.00000 62 -11.2259 2.00000 63 -10.9747 2.00000 64 -10.8395 2.00000 65 -10.8321 2.00000 66 -10.7758 2.00000 67 -10.7099 2.00000 68 -10.6562 2.00000 69 -10.6008 2.00000 70 -10.5081 2.00000 71 -10.3009 2.00000 72 -10.2224 2.00000 73 -10.1056 2.00000 74 -10.0603 2.00000 75 -10.0287 2.00000 76 -9.9992 2.00000 77 -9.9722 2.00000 78 -9.9719 2.00000 79 -9.7789 2.00000 80 -9.7606 2.00000 81 -9.6979 2.00000 82 -9.5929 2.00000 83 -9.5695 2.00000 84 -9.4658 2.00000 85 -9.1237 2.00000 86 -8.8970 2.00000 87 -8.8253 2.00000 88 -8.7404 2.00000 89 -8.5847 2.00000 90 -8.5670 2.00000 91 -8.4002 2.00000 92 -8.3780 2.00000 93 -8.3413 2.00000 94 -8.3043 2.00000 95 -8.2224 2.00000 96 -8.1359 2.00000 97 -8.0892 2.00000 98 -8.0867 2.00000 99 -8.0516 2.00000 100 -8.0501 2.00000 101 -8.0230 2.00000 102 -7.9806 2.00000 103 -7.9413 2.00000 104 -7.8387 2.00000 105 -7.8301 2.00000 106 -7.7865 2.00000 107 -7.7286 2.00000 108 -7.7041 2.00000 109 -7.6574 2.00000 110 -7.5243 2.00000 111 -7.4980 2.00000 112 -7.4886 2.00000 113 -7.4533 2.00000 114 -7.4448 2.00000 115 -7.0719 2.00000 116 -7.0293 2.00000 117 -6.8347 2.00000 118 -6.8210 2.00000 119 -6.7461 2.00000 120 -6.7287 2.00000 121 -6.6786 2.00000 122 -6.6226 2.00000 123 -6.4310 2.00000 124 -6.4084 2.00000 125 -6.3614 2.00000 126 -6.3558 2.00000 127 -6.2889 2.00000 128 -6.2318 2.00000 129 -6.2066 2.00000 130 -6.1745 2.00000 131 -6.1177 2.00000 132 -6.0957 2.00000 133 -5.3983 2.00000 134 -5.3573 2.00000 135 -5.3004 2.00000 136 -5.2150 2.00000 137 -4.9888 2.00000 138 -4.9543 2.00000 139 -4.8155 2.00000 140 -4.7833 2.00000 141 -4.5024 2.00000 142 -4.4914 2.00000 143 -4.3633 2.00000 144 -4.3093 2.00000 145 -4.2736 2.00000 146 -4.2231 2.00000 147 -3.9422 2.00000 148 -3.9344 2.00000 149 -3.7748 2.00000 150 -3.7641 2.00000 151 -3.6954 2.00000 152 -3.6953 2.00000 153 -3.5357 2.00000 154 -3.4667 2.00000 155 -2.4206 2.00000 156 -2.3928 2.00000 157 -2.2177 2.00000 158 -2.1674 2.00000 159 -1.9413 2.00000 160 -1.9304 2.00000 161 -1.1650 0.00000 162 -0.4442 0.00000 163 0.3354 0.00000 164 0.3835 0.00000 165 0.7935 0.00000 166 1.1261 0.00000 167 1.5634 0.00000 168 1.5846 0.00000 169 1.7438 0.00000 170 1.8601 0.00000 171 2.1878 0.00000 172 2.3239 0.00000 173 2.4347 0.00000 174 2.4625 0.00000 175 2.5883 0.00000 176 2.7046 0.00000 177 2.7558 0.00000 178 2.9050 0.00000 179 3.0233 0.00000 180 3.0673 0.00000 181 3.1260 0.00000 182 3.1297 0.00000 183 3.2768 0.00000 184 3.3291 0.00000 185 3.3607 0.00000 186 3.4611 0.00000 187 3.4965 0.00000 188 3.7202 0.00000 189 3.7271 0.00000 190 3.8206 0.00000 191 3.8818 0.00000 192 4.0412 0.00000 193 4.1464 0.00000 194 4.1836 0.00000 195 4.2432 0.00000 196 4.3465 0.00000 197 4.4847 0.00000 198 4.5032 0.00000 199 4.5883 0.00000 200 4.6365 0.00000 201 4.7777 0.00000 202 4.7961 0.00000 203 4.8940 0.00000 204 4.9669 0.00000 205 5.0012 0.00000 206 5.1083 0.00000 207 5.1194 0.00000 208 5.1917 0.00000 209 5.2890 0.00000 210 5.4097 0.00000 211 5.4103 0.00000 212 5.5111 0.00000 213 5.5124 0.00000 214 5.5368 0.00000 215 5.6206 0.00000 216 5.6388 0.00000 217 5.7553 0.00000 218 5.7840 0.00000 219 5.8140 0.00000 220 5.8366 0.00000 221 5.9142 0.00000 222 5.9222 0.00000 223 6.0163 0.00000 224 6.0252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5563 2.00000 2 -28.5563 2.00000 3 -26.3523 2.00000 4 -26.3523 2.00000 5 -25.6723 2.00000 6 -25.6723 2.00000 7 -25.5463 2.00000 8 -25.5463 2.00000 9 -25.2309 2.00000 10 -25.2309 2.00000 11 -25.0879 2.00000 12 -25.0879 2.00000 13 -24.6411 2.00000 14 -24.6411 2.00000 15 -24.4161 2.00000 16 -24.4161 2.00000 17 -24.4082 2.00000 18 -24.4082 2.00000 19 -24.3449 2.00000 20 -24.3449 2.00000 21 -24.1190 2.00000 22 -24.1190 2.00000 23 -23.3330 2.00000 24 -23.3330 2.00000 25 -23.0946 2.00000 26 -23.0946 2.00000 27 -22.1430 2.00000 28 -22.1430 2.00000 29 -21.8173 2.00000 30 -21.8173 2.00000 31 -21.5898 2.00000 32 -21.5898 2.00000 33 -21.2870 2.00000 34 -21.2870 2.00000 35 -20.3331 2.00000 36 -20.3331 2.00000 37 -20.2572 2.00000 38 -20.2572 2.00000 39 -20.0658 2.00000 40 -20.0658 2.00000 41 -14.7341 2.00000 42 -14.7341 2.00000 43 -14.1890 2.00000 44 -14.1890 2.00000 45 -13.6481 2.00000 46 -13.6481 2.00000 47 -13.4574 2.00000 48 -13.4574 2.00000 49 -12.9214 2.00000 50 -12.9214 2.00000 51 -12.8729 2.00000 52 -12.8729 2.00000 53 -12.6295 2.00000 54 -12.6295 2.00000 55 -11.9363 2.00000 56 -11.9363 2.00000 57 -11.6470 2.00000 58 -11.6470 2.00000 59 -11.5068 2.00000 60 -11.5068 2.00000 61 -11.2725 2.00000 62 -11.2725 2.00000 63 -10.9001 2.00000 64 -10.9001 2.00000 65 -10.7809 2.00000 66 -10.7809 2.00000 67 -10.7368 2.00000 68 -10.7368 2.00000 69 -10.5971 2.00000 70 -10.5971 2.00000 71 -10.2936 2.00000 72 -10.2936 2.00000 73 -10.0824 2.00000 74 -10.0824 2.00000 75 -10.0263 2.00000 76 -10.0263 2.00000 77 -9.8416 2.00000 78 -9.8416 2.00000 79 -9.7386 2.00000 80 -9.7386 2.00000 81 -9.7147 2.00000 82 -9.7147 2.00000 83 -9.5836 2.00000 84 -9.5836 2.00000 85 -8.9907 2.00000 86 -8.9907 2.00000 87 -8.7225 2.00000 88 -8.7225 2.00000 89 -8.5272 2.00000 90 -8.5272 2.00000 91 -8.4636 2.00000 92 -8.4636 2.00000 93 -8.3511 2.00000 94 -8.3511 2.00000 95 -8.1662 2.00000 96 -8.1662 2.00000 97 -8.0807 2.00000 98 -8.0807 2.00000 99 -8.0309 2.00000 100 -8.0309 2.00000 101 -7.9562 2.00000 102 -7.9562 2.00000 103 -7.8535 2.00000 104 -7.8535 2.00000 105 -7.7702 2.00000 106 -7.7702 2.00000 107 -7.7443 2.00000 108 -7.7443 2.00000 109 -7.5611 2.00000 110 -7.5611 2.00000 111 -7.4828 2.00000 112 -7.4828 2.00000 113 -7.4452 2.00000 114 -7.4452 2.00000 115 -7.0819 2.00000 116 -7.0819 2.00000 117 -6.8634 2.00000 118 -6.8634 2.00000 119 -6.7275 2.00000 120 -6.7275 2.00000 121 -6.6835 2.00000 122 -6.6835 2.00000 123 -6.4294 2.00000 124 -6.4294 2.00000 125 -6.3339 2.00000 126 -6.3339 2.00000 127 -6.2350 2.00000 128 -6.2350 2.00000 129 -6.1625 2.00000 130 -6.1625 2.00000 131 -6.0374 2.00000 132 -6.0374 2.00000 133 -5.3480 2.00000 134 -5.3480 2.00000 135 -5.2368 2.00000 136 -5.2368 2.00000 137 -4.9961 2.00000 138 -4.9961 2.00000 139 -4.7887 2.00000 140 -4.7887 2.00000 141 -4.4844 2.00000 142 -4.4844 2.00000 143 -4.3211 2.00000 144 -4.3211 2.00000 145 -4.2567 2.00000 146 -4.2567 2.00000 147 -3.9303 2.00000 148 -3.9303 2.00000 149 -3.7678 2.00000 150 -3.7678 2.00000 151 -3.7135 2.00000 152 -3.7135 2.00000 153 -3.5035 2.00000 154 -3.5035 2.00000 155 -2.4117 2.00000 156 -2.4117 2.00000 157 -2.1950 2.00000 158 -2.1950 2.00000 159 -1.9344 2.00000 160 -1.9344 2.00000 161 -1.0969 0.00000 162 -1.0969 0.00000 163 0.4083 0.00000 164 0.4083 0.00000 165 1.2242 0.00000 166 1.2242 0.00000 167 1.5877 0.00000 168 1.5877 0.00000 169 1.8641 0.00000 170 1.8641 0.00000 171 2.1211 0.00000 172 2.1211 0.00000 173 2.4437 0.00000 174 2.4437 0.00000 175 2.6308 0.00000 176 2.6308 0.00000 177 2.8830 0.00000 178 2.8830 0.00000 179 3.0128 0.00000 180 3.0128 0.00000 181 3.0927 0.00000 182 3.0927 0.00000 183 3.2152 0.00000 184 3.2152 0.00000 185 3.3933 0.00000 186 3.3933 0.00000 187 3.5729 0.00000 188 3.5729 0.00000 189 3.7555 0.00000 190 3.7555 0.00000 191 3.9318 0.00000 192 3.9318 0.00000 193 4.2629 0.00000 194 4.2629 0.00000 195 4.3942 0.00000 196 4.3942 0.00000 197 4.4893 0.00000 198 4.4893 0.00000 199 4.5849 0.00000 200 4.5849 0.00000 201 4.7677 0.00000 202 4.7677 0.00000 203 4.9480 0.00000 204 4.9480 0.00000 205 4.9805 0.00000 206 4.9805 0.00000 207 5.1553 0.00000 208 5.1553 0.00000 209 5.1810 0.00000 210 5.1810 0.00000 211 5.4099 0.00000 212 5.4099 0.00000 213 5.5428 0.00000 214 5.5428 0.00000 215 5.5959 0.00000 216 5.5959 0.00000 217 5.6719 0.00000 218 5.6719 0.00000 219 5.7994 0.00000 220 5.7994 0.00000 221 5.8930 0.00000 222 5.8930 0.00000 223 5.9369 0.00000 224 5.9369 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5541 2.00000 2 -28.5540 2.00000 3 -26.3530 2.00000 4 -26.3507 2.00000 5 -25.6669 2.00000 6 -25.6512 2.00000 7 -25.5722 2.00000 8 -25.5627 2.00000 9 -25.2249 2.00000 10 -25.2137 2.00000 11 -25.1077 2.00000 12 -25.1010 2.00000 13 -24.7094 2.00000 14 -24.7082 2.00000 15 -24.4561 2.00000 16 -24.4425 2.00000 17 -24.4154 2.00000 18 -24.4146 2.00000 19 -24.2290 2.00000 20 -24.2253 2.00000 21 -24.1102 2.00000 22 -24.1034 2.00000 23 -23.3393 2.00000 24 -23.3266 2.00000 25 -23.0963 2.00000 26 -23.0946 2.00000 27 -22.1414 2.00000 28 -22.1374 2.00000 29 -21.8609 2.00000 30 -21.8474 2.00000 31 -21.5716 2.00000 32 -21.5460 2.00000 33 -21.3040 2.00000 34 -21.2537 2.00000 35 -20.3474 2.00000 36 -20.3167 2.00000 37 -20.2722 2.00000 38 -20.2719 2.00000 39 -20.0825 2.00000 40 -20.0347 2.00000 41 -14.8227 2.00000 42 -14.7560 2.00000 43 -14.1990 2.00000 44 -14.1796 2.00000 45 -13.7710 2.00000 46 -13.7385 2.00000 47 -13.4389 2.00000 48 -13.3901 2.00000 49 -13.1200 2.00000 50 -13.0773 2.00000 51 -12.8279 2.00000 52 -12.7409 2.00000 53 -12.5635 2.00000 54 -12.5562 2.00000 55 -11.8843 2.00000 56 -11.7957 2.00000 57 -11.6964 2.00000 58 -11.6491 2.00000 59 -11.4537 2.00000 60 -11.3192 2.00000 61 -11.3110 2.00000 62 -11.1261 2.00000 63 -10.9888 2.00000 64 -10.8729 2.00000 65 -10.8066 2.00000 66 -10.7915 2.00000 67 -10.7271 2.00000 68 -10.6716 2.00000 69 -10.6290 2.00000 70 -10.4715 2.00000 71 -10.2450 2.00000 72 -10.2326 2.00000 73 -10.0820 2.00000 74 -10.0693 2.00000 75 -10.0262 2.00000 76 -9.9940 2.00000 77 -9.9807 2.00000 78 -9.9373 2.00000 79 -9.7477 2.00000 80 -9.6933 2.00000 81 -9.6875 2.00000 82 -9.6853 2.00000 83 -9.5665 2.00000 84 -9.5379 2.00000 85 -9.0645 2.00000 86 -9.0186 2.00000 87 -8.7882 2.00000 88 -8.7605 2.00000 89 -8.6314 2.00000 90 -8.5679 2.00000 91 -8.4110 2.00000 92 -8.3870 2.00000 93 -8.3116 2.00000 94 -8.3053 2.00000 95 -8.1860 2.00000 96 -8.1768 2.00000 97 -8.1189 2.00000 98 -8.1063 2.00000 99 -8.0481 2.00000 100 -8.0357 2.00000 101 -7.9902 2.00000 102 -7.9864 2.00000 103 -7.8894 2.00000 104 -7.8725 2.00000 105 -7.7894 2.00000 106 -7.7543 2.00000 107 -7.6748 2.00000 108 -7.6681 2.00000 109 -7.5750 2.00000 110 -7.5623 2.00000 111 -7.5492 2.00000 112 -7.4650 2.00000 113 -7.4478 2.00000 114 -7.4040 2.00000 115 -7.1753 2.00000 116 -7.0287 2.00000 117 -6.9719 2.00000 118 -6.7723 2.00000 119 -6.7495 2.00000 120 -6.7076 2.00000 121 -6.6676 2.00000 122 -6.6649 2.00000 123 -6.4494 2.00000 124 -6.4166 2.00000 125 -6.3805 2.00000 126 -6.2791 2.00000 127 -6.2752 2.00000 128 -6.2451 2.00000 129 -6.2091 2.00000 130 -6.1767 2.00000 131 -6.1095 2.00000 132 -6.0957 2.00000 133 -5.4112 2.00000 134 -5.3402 2.00000 135 -5.3004 2.00000 136 -5.1878 2.00000 137 -5.0029 2.00000 138 -4.9228 2.00000 139 -4.8233 2.00000 140 -4.8233 2.00000 141 -4.5370 2.00000 142 -4.4200 2.00000 143 -4.3776 2.00000 144 -4.3273 2.00000 145 -4.2556 2.00000 146 -4.2285 2.00000 147 -3.9423 2.00000 148 -3.9286 2.00000 149 -3.8239 2.00000 150 -3.7299 2.00000 151 -3.7080 2.00000 152 -3.7051 2.00000 153 -3.5135 2.00000 154 -3.4661 2.00000 155 -2.4285 2.00000 156 -2.3942 2.00000 157 -2.2271 2.00000 158 -2.1522 2.00000 159 -1.9429 2.00000 160 -1.9247 2.00000 161 -0.9004 0.00000 162 -0.7451 0.00000 163 0.2044 0.00000 164 0.3107 0.00000 165 0.9069 0.00000 166 1.0763 0.00000 167 1.5628 0.00000 168 1.6719 0.00000 169 2.0433 0.00000 170 2.0705 0.00000 171 2.0907 0.00000 172 2.2611 0.00000 173 2.4765 0.00000 174 2.5252 0.00000 175 2.6007 0.00000 176 2.6639 0.00000 177 2.8393 0.00000 178 2.8715 0.00000 179 2.9701 0.00000 180 3.1020 0.00000 181 3.1302 0.00000 182 3.1376 0.00000 183 3.2209 0.00000 184 3.2402 0.00000 185 3.3256 0.00000 186 3.3832 0.00000 187 3.6109 0.00000 188 3.6201 0.00000 189 3.6824 0.00000 190 3.7343 0.00000 191 3.8450 0.00000 192 3.8789 0.00000 193 4.1618 0.00000 194 4.1659 0.00000 195 4.3189 0.00000 196 4.3887 0.00000 197 4.4491 0.00000 198 4.4726 0.00000 199 4.6455 0.00000 200 4.6781 0.00000 201 4.7928 0.00000 202 4.8030 0.00000 203 4.8435 0.00000 204 4.9570 0.00000 205 5.0084 0.00000 206 5.0108 0.00000 207 5.0526 0.00000 208 5.2027 0.00000 209 5.2617 0.00000 210 5.3413 0.00000 211 5.3905 0.00000 212 5.4969 0.00000 213 5.5655 0.00000 214 5.5940 0.00000 215 5.6387 0.00000 216 5.6504 0.00000 217 5.6804 0.00000 218 5.7283 0.00000 219 5.7704 0.00000 220 5.8166 0.00000 221 5.8800 0.00000 222 5.8912 0.00000 223 5.9321 0.00000 224 6.0104 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.976 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.016 -0.045 0.017 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.017 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.003 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289218 Edisp (eV): -5.31792 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78671.28432 79006.61949-85567.12996 -378.19202 355.34652 315.18378 Hartree 83415.31582 83733.37498-77784.14002 -191.20572 180.25653 186.21418 E(xc) -1470.65380 -1470.27163 -1473.99154 -0.89392 0.87073 0.85672 Local ************************158981.65240 534.37705 -504.46339 -476.93772 n-local -842.96801 -835.78107 -857.06288 -3.11834 0.77838 1.04845 augment 206.58937 209.15512 220.27011 2.23939 -2.03954 -1.48630 Kinetic 6060.22444 6084.59354 6270.81129 37.23045 -30.81439 -25.94739 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72256 -6.41523 -5.80556 0.06243 -0.19364 0.02588 ------------------------------------------------------------------------------------- Total 3.47114 1.50462 -2.65751 0.49933 -0.25879 -1.04240 in kB 2.99629 1.29879 -2.29397 0.43102 -0.22339 -0.89980 external pressure = 0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+01 0.298E+01 0.145E+03 -.370E+01 -.238E+01 -.146E+03 -.617E+00 -.616E+00 0.154E+01 -.125E-03 -.237E-03 0.172E-02 0.429E+01 0.298E+01 0.145E+03 -.370E+01 -.238E+01 -.146E+03 -.617E+00 -.616E+00 0.154E+01 -.125E-03 -.237E-03 0.172E-02 -.645E+00 0.921E+00 -.278E+03 0.377E+00 -.151E+01 0.277E+03 0.263E+00 0.588E+00 0.108E+01 0.128E-04 -.281E-03 -.836E-03 -.645E+00 0.921E+00 -.278E+03 0.377E+00 -.151E+01 0.277E+03 0.263E+00 0.588E+00 0.108E+01 0.128E-04 -.281E-03 -.836E-03 -.109E+02 -.838E+01 -.288E+03 0.933E+01 0.982E+01 0.282E+03 0.155E+01 -.139E+01 0.588E+01 -.973E-03 -.157E-02 -.113E-02 0.459E+01 0.422E+01 0.991E+03 -.580E+01 -.697E+01 -.997E+03 0.122E+01 0.275E+01 0.607E+01 -.559E-03 0.345E-02 0.107E-01 -.109E+02 -.838E+01 -.288E+03 0.933E+01 0.982E+01 0.282E+03 0.155E+01 -.139E+01 0.588E+01 -.973E-03 -.157E-02 -.113E-02 0.459E+01 0.422E+01 0.991E+03 -.580E+01 -.697E+01 -.997E+03 0.122E+01 0.275E+01 0.607E+01 -.559E-03 0.345E-02 0.107E-01 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.869E-03 0.805E-03 -.984E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 0.704E-02 -.412E-02 0.121E-01 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.869E-03 0.805E-03 -.984E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 0.704E-02 -.412E-02 0.121E-01 -.169E+02 -.912E+02 -.856E+03 0.191E+02 0.102E+03 0.886E+03 -.217E+01 -.111E+02 -.303E+02 -.839E-04 0.306E-03 -.104E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.338E+01 0.422E+02 0.327E+02 -.358E-03 0.390E-02 0.990E-02 -.169E+02 -.912E+02 -.856E+03 0.191E+02 0.102E+03 0.886E+03 -.217E+01 -.111E+02 -.303E+02 -.839E-04 0.306E-03 -.104E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.338E+01 0.422E+02 0.327E+02 -.358E-03 0.390E-02 0.990E-02 0.122E+02 -.202E+03 0.363E+02 -.157E+02 0.242E+03 -.671E+02 0.349E+01 -.407E+02 0.308E+02 0.903E-03 0.163E-02 -.181E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.494E+01 0.133E+02 -.293E+02 0.931E-04 0.441E-02 0.502E-02 0.122E+02 -.202E+03 0.363E+02 -.157E+02 0.242E+03 -.671E+02 0.349E+01 -.407E+02 0.308E+02 0.903E-03 0.163E-02 -.181E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.494E+01 0.133E+02 -.293E+02 0.931E-04 0.441E-02 0.502E-02 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.172E+03 0.236E+03 0.344E+02 0.267E+02 0.733E+01 0.937E-03 0.101E-02 -.354E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.723E+01 -.793E-02 -.259E-02 0.833E-02 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.172E+03 0.236E+03 0.344E+02 0.267E+02 0.733E+01 0.937E-03 0.101E-02 -.354E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.723E+01 -.793E-02 -.259E-02 0.833E-02 -.677E+01 -.138E+02 0.196E+03 -.789E+01 0.789E+01 -.232E+03 0.147E+02 0.584E+01 0.353E+02 -.665E-03 -.371E-03 0.457E-02 0.149E+02 0.274E+02 0.590E+03 -.571E+01 -.388E+02 -.563E+03 -.919E+01 0.114E+02 -.268E+02 0.248E-02 -.265E-02 0.648E-02 -.677E+01 -.138E+02 0.196E+03 -.789E+01 0.789E+01 -.232E+03 0.147E+02 0.584E+01 0.353E+02 -.665E-03 -.371E-03 0.457E-02 0.149E+02 0.274E+02 0.590E+03 -.571E+01 -.388E+02 -.563E+03 -.919E+01 0.114E+02 -.268E+02 0.248E-02 -.265E-02 0.648E-02 -.397E+02 0.420E+02 0.947E+02 0.766E+02 -.494E+02 -.773E+02 -.368E+02 0.730E+01 -.173E+02 0.213E-03 0.230E-03 0.108E-02 0.455E+02 -.542E+02 0.732E+03 -.685E+02 0.613E+02 -.721E+03 0.230E+02 -.710E+01 -.117E+02 -.210E-03 0.971E-03 0.105E-01 -.397E+02 0.420E+02 0.947E+02 0.766E+02 -.494E+02 -.773E+02 -.368E+02 0.730E+01 -.173E+02 0.213E-03 0.230E-03 0.108E-02 0.455E+02 -.542E+02 0.732E+03 -.685E+02 0.613E+02 -.721E+03 0.230E+02 -.710E+01 -.117E+02 -.210E-03 0.971E-03 0.105E-01 0.565E+02 -.331E+02 0.168E+03 -.770E+02 0.415E+02 -.137E+03 0.205E+02 -.835E+01 -.313E+02 -.383E-02 -.260E-02 0.164E-02 -.563E+02 -.876E+01 0.523E+03 0.428E+02 -.403E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.221E-02 -.156E-02 0.750E-02 0.565E+02 -.331E+02 0.168E+03 -.770E+02 0.415E+02 -.137E+03 0.205E+02 -.835E+01 -.313E+02 -.383E-02 -.260E-02 0.164E-02 -.563E+02 -.876E+01 0.523E+03 0.428E+02 -.403E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.221E-02 -.156E-02 0.750E-02 0.334E+01 -.741E+01 -.751E+03 -.213E+02 0.879E+01 0.779E+03 0.180E+02 -.139E+01 -.282E+02 0.233E-02 -.159E-02 -.919E-03 0.330E+02 0.702E+01 -.108E+04 -.535E+02 0.990E+01 0.111E+04 0.206E+02 -.169E+02 -.272E+02 -.324E-02 -.351E-02 0.327E-03 0.334E+01 -.741E+01 -.751E+03 -.213E+02 0.879E+01 0.779E+03 0.180E+02 -.139E+01 -.282E+02 0.233E-02 -.159E-02 -.919E-03 0.330E+02 0.702E+01 -.108E+04 -.535E+02 0.990E+01 0.111E+04 0.206E+02 -.169E+02 -.272E+02 -.324E-02 -.351E-02 0.327E-03 0.235E+01 0.675E+00 -.787E+03 0.141E+02 0.171E+01 0.814E+03 -.165E+02 -.236E+01 -.268E+02 0.138E-02 0.362E-02 -.229E-02 -.330E+02 0.113E+02 -.108E+04 0.551E+02 0.659E+01 0.111E+04 -.221E+02 -.179E+02 -.266E+02 -.595E-03 -.325E-02 -.609E-02 0.235E+01 0.675E+00 -.787E+03 0.141E+02 0.171E+01 0.814E+03 -.165E+02 -.236E+01 -.268E+02 0.138E-02 0.362E-02 -.229E-02 -.330E+02 0.113E+02 -.108E+04 0.551E+02 0.659E+01 0.111E+04 -.221E+02 -.179E+02 -.266E+02 -.595E-03 -.325E-02 -.609E-02 -.328E+02 -.378E+02 -.110E+04 0.591E+02 0.470E+02 0.107E+04 -.263E+02 -.926E+01 0.324E+02 -.162E-03 -.275E-03 0.721E-03 0.411E+01 -.108E+02 -.394E+03 -.288E+01 0.264E+02 0.418E+03 -.121E+01 -.156E+02 -.243E+02 -.212E-02 0.991E-03 -.473E-03 -.328E+02 -.378E+02 -.110E+04 0.591E+02 0.470E+02 0.107E+04 -.263E+02 -.926E+01 0.324E+02 -.162E-03 -.275E-03 0.721E-03 0.411E+01 -.108E+02 -.394E+03 -.288E+01 0.264E+02 0.418E+03 -.121E+01 -.156E+02 -.243E+02 -.212E-02 0.991E-03 -.473E-03 0.107E+02 -.531E+02 -.241E+02 -.125E+02 0.595E+02 0.293E+02 0.184E+01 -.638E+01 -.509E+01 -.121E-03 0.236E-03 0.136E-03 0.951E+00 0.118E+02 0.174E+03 0.812E+00 -.147E+02 -.178E+03 -.176E+01 0.288E+01 0.458E+01 0.239E-03 -.138E-03 0.185E-02 0.107E+02 -.531E+02 -.241E+02 -.125E+02 0.595E+02 0.293E+02 0.184E+01 -.638E+01 -.509E+01 -.121E-03 0.236E-03 0.136E-03 0.951E+00 0.118E+02 0.174E+03 0.812E+00 -.147E+02 -.178E+03 -.176E+01 0.288E+01 0.458E+01 0.239E-03 -.138E-03 0.185E-02 -.502E+02 0.320E+02 -.499E+01 0.564E+02 -.364E+02 0.832E+01 -.617E+01 0.446E+01 -.330E+01 0.917E-04 -.104E-03 0.144E-03 0.416E+02 -.237E+02 0.134E+03 -.471E+02 0.288E+02 -.136E+03 0.546E+01 -.504E+01 0.219E+01 -.129E-04 0.294E-04 0.161E-02 -.502E+02 0.320E+02 -.499E+01 0.564E+02 -.364E+02 0.832E+01 -.617E+01 0.446E+01 -.330E+01 0.917E-04 -.104E-03 0.144E-03 0.416E+02 -.237E+02 0.134E+03 -.471E+02 0.288E+02 -.136E+03 0.546E+01 -.504E+01 0.219E+01 -.129E-04 0.294E-04 0.161E-02 0.561E+02 0.530E+02 0.477E+02 -.623E+02 -.582E+02 -.496E+02 0.619E+01 0.526E+01 0.195E+01 0.266E-03 0.756E-05 0.371E-03 -.354E+02 -.242E+02 0.113E+03 0.416E+02 0.281E+02 -.113E+03 -.612E+01 -.387E+01 -.302E+00 -.125E-03 0.201E-03 0.128E-02 0.561E+02 0.530E+02 0.477E+02 -.623E+02 -.582E+02 -.496E+02 0.619E+01 0.526E+01 0.195E+01 0.266E-03 0.756E-05 0.371E-03 -.354E+02 -.242E+02 0.113E+03 0.416E+02 0.281E+02 -.113E+03 -.612E+01 -.387E+01 -.302E+00 -.125E-03 0.201E-03 0.128E-02 0.253E+02 -.555E+02 0.256E+02 -.283E+02 0.626E+02 -.265E+02 0.298E+01 -.713E+01 0.952E+00 -.128E-04 0.305E-04 0.477E-03 -.876E+01 0.222E+02 0.190E+03 0.937E+01 -.277E+02 -.195E+03 -.608E+00 0.547E+01 0.476E+01 -.212E-03 -.312E-04 0.154E-02 0.253E+02 -.555E+02 0.256E+02 -.283E+02 0.626E+02 -.265E+02 0.298E+01 -.713E+01 0.952E+00 -.128E-04 0.305E-04 0.477E-03 -.876E+01 0.222E+02 0.190E+03 0.937E+01 -.277E+02 -.195E+03 -.608E+00 0.547E+01 0.476E+01 -.212E-03 -.312E-04 0.154E-02 -.671E+02 -.218E+02 0.756E+02 0.743E+02 0.235E+02 -.788E+02 -.711E+01 -.168E+01 0.323E+01 0.395E-04 -.798E-04 0.668E-03 0.145E+01 -.289E+01 0.163E+03 -.488E+01 0.345E+01 -.167E+03 0.343E+01 -.568E+00 0.474E+01 -.814E-04 -.120E-04 0.131E-02 -.671E+02 -.218E+02 0.756E+02 0.743E+02 0.235E+02 -.788E+02 -.711E+01 -.168E+01 0.323E+01 0.395E-04 -.798E-04 0.668E-03 0.145E+01 -.289E+01 0.163E+03 -.488E+01 0.345E+01 -.167E+03 0.343E+01 -.568E+00 0.474E+01 -.814E-04 -.120E-04 0.131E-02 0.295E+02 0.249E+02 0.818E+02 -.316E+02 -.286E+02 -.856E+02 0.213E+01 0.369E+01 0.375E+01 -.144E-03 0.228E-03 0.829E-03 -.595E+02 -.328E+02 0.115E+03 0.663E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.160E+01 0.377E-03 0.153E-03 0.115E-02 0.295E+02 0.249E+02 0.818E+02 -.316E+02 -.286E+02 -.856E+02 0.213E+01 0.369E+01 0.375E+01 -.144E-03 0.228E-03 0.829E-03 -.595E+02 -.328E+02 0.115E+03 0.663E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.160E+01 0.377E-03 0.153E-03 0.115E-02 0.321E+01 -.209E+02 -.392E+02 -.441E+01 0.252E+02 0.334E+02 0.121E+01 -.428E+01 0.574E+01 -.164E-04 0.382E-03 -.338E-03 0.159E+02 0.632E+02 -.150E+03 -.162E+02 -.705E+02 0.148E+03 0.310E+00 0.726E+01 0.234E+01 -.198E-03 0.444E-03 -.370E-03 0.321E+01 -.209E+02 -.392E+02 -.441E+01 0.252E+02 0.334E+02 0.121E+01 -.428E+01 0.574E+01 -.164E-04 0.382E-03 -.338E-03 0.159E+02 0.632E+02 -.150E+03 -.162E+02 -.705E+02 0.148E+03 0.310E+00 0.726E+01 0.234E+01 -.198E-03 0.444E-03 -.370E-03 -.501E+02 0.127E+02 -.104E+03 0.565E+02 -.166E+02 0.103E+03 -.632E+01 0.389E+01 0.135E+01 0.294E-03 0.829E-04 -.140E-03 -.508E+02 -.193E+02 -.149E+03 0.571E+02 0.217E+02 0.146E+03 -.630E+01 -.239E+01 0.313E+01 -.368E-03 -.388E-03 -.363E-03 -.501E+02 0.127E+02 -.104E+03 0.565E+02 -.166E+02 0.103E+03 -.632E+01 0.389E+01 0.135E+01 0.294E-03 0.829E-04 -.140E-03 -.508E+02 -.193E+02 -.149E+03 0.571E+02 0.217E+02 0.146E+03 -.630E+01 -.239E+01 0.313E+01 -.368E-03 -.388E-03 -.363E-03 0.472E+02 0.149E+02 -.105E+03 -.532E+02 -.189E+02 0.103E+03 0.597E+01 0.394E+01 0.161E+01 -.164E-03 0.452E-04 -.454E-03 0.517E+02 -.175E+02 -.146E+03 -.582E+02 0.198E+02 0.143E+03 0.646E+01 -.237E+01 0.322E+01 -.198E-03 0.183E-03 -.635E-03 0.472E+02 0.149E+02 -.105E+03 -.532E+02 -.189E+02 0.103E+03 0.597E+01 0.394E+01 0.161E+01 -.164E-03 0.452E-04 -.454E-03 0.517E+02 -.175E+02 -.146E+03 -.582E+02 0.198E+02 0.143E+03 0.646E+01 -.237E+01 0.322E+01 -.198E-03 0.183E-03 -.635E-03 -.356E+01 -.133E+02 -.495E+02 0.465E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.126E-03 0.136E-03 -.258E-03 -.122E+02 0.670E+02 -.154E+03 0.122E+02 -.747E+02 0.152E+03 -.245E-01 0.758E+01 0.202E+01 0.160E-03 -.276E-03 -.535E-03 -.356E+01 -.133E+02 -.495E+02 0.465E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.126E-03 0.136E-03 -.258E-03 -.122E+02 0.670E+02 -.154E+03 0.122E+02 -.747E+02 0.152E+03 -.245E-01 0.758E+01 0.202E+01 0.160E-03 -.276E-03 -.535E-03 0.664E+02 -.469E+02 -.211E+03 -.731E+02 0.515E+02 0.213E+03 0.671E+01 -.462E+01 -.219E+01 -.307E-04 -.577E-04 -.118E-03 0.375E+02 0.114E+02 -.576E+01 -.442E+02 -.131E+02 0.183E+01 0.664E+01 0.169E+01 0.387E+01 0.349E-04 0.476E-04 -.788E-04 0.664E+02 -.469E+02 -.211E+03 -.731E+02 0.515E+02 0.213E+03 0.671E+01 -.462E+01 -.219E+01 -.307E-04 -.577E-04 -.118E-03 0.375E+02 0.114E+02 -.576E+01 -.442E+02 -.131E+02 0.183E+01 0.664E+01 0.169E+01 0.387E+01 0.349E-04 0.476E-04 -.788E-04 -.155E+02 0.539E+02 -.244E+03 0.171E+02 -.597E+02 0.250E+03 -.155E+01 0.584E+01 -.590E+01 0.195E-03 -.349E-04 -.204E-03 -.333E+02 0.222E+02 -.535E+01 0.397E+02 -.249E+02 0.140E+01 -.635E+01 0.269E+01 0.391E+01 0.413E-04 -.338E-03 -.226E-03 -.155E+02 0.539E+02 -.244E+03 0.171E+02 -.597E+02 0.250E+03 -.155E+01 0.584E+01 -.590E+01 0.195E-03 -.349E-04 -.204E-03 -.333E+02 0.222E+02 -.535E+01 0.397E+02 -.249E+02 0.140E+01 -.635E+01 0.269E+01 0.391E+01 0.413E-04 -.338E-03 -.226E-03 ----------------------------------------------------------------------------------------------- -.254E+01 0.493E+02 0.147E+03 -.185E-12 -.497E-13 -.713E-12 0.254E+01 -.493E+02 -.147E+03 -.489E-02 -.509E-02 0.138E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25951 -0.10561 15.12344 -0.027642 0.000453 0.016947 3.34573 4.84468 15.12344 -0.027642 0.000453 0.016947 6.98278 9.12902 21.22440 -0.006537 -0.009924 0.015743 3.37755 4.17873 21.22440 -0.006537 -0.009924 0.015743 3.26236 8.19235 19.01871 -0.012579 0.045313 -0.030259 3.79603 1.50571 12.62509 0.013697 0.005081 -0.022855 6.86759 3.24206 19.01871 -0.012579 0.045313 -0.030259 0.19079 6.45600 12.62509 0.013697 0.005081 -0.022855 0.89994 2.45637 18.77781 -0.009586 0.006603 -0.003680 6.29627 7.38154 12.29888 -0.027926 -0.000840 0.001855 4.50518 7.40667 18.77781 -0.009586 0.006603 -0.003680 2.69104 2.43125 12.29888 -0.027926 -0.000840 0.001855 3.36763 8.74906 20.48529 -0.005414 0.005583 -0.030637 3.89124 0.34124 11.77800 -0.001384 0.044034 0.046892 6.97286 3.79876 20.48529 -0.005414 0.005583 -0.030637 0.28600 5.29154 11.77800 -0.001384 0.044034 0.046892 3.10455 9.33200 18.14348 0.022091 0.004301 -0.007098 3.55316 0.99528 14.09998 0.000129 -0.018322 -0.030179 6.70978 4.38171 18.14348 0.022091 0.004301 -0.007098 -0.05208 5.94558 14.09998 0.000129 -0.018322 -0.030179 2.10376 7.27122 18.99054 -0.031445 -0.017326 -0.021570 5.08881 2.28731 12.69531 0.026880 -0.015134 -0.001028 5.70899 2.32093 18.99054 -0.031445 -0.017326 -0.021570 1.48357 7.23761 12.69531 0.026880 -0.015134 -0.001028 1.10399 0.61806 16.54766 0.022664 -0.027895 0.003226 5.40516 8.78189 14.20740 0.027391 0.005565 0.016616 4.70923 5.56836 16.54766 0.022664 -0.027895 0.003226 1.79992 3.83160 14.20740 0.027391 0.005565 0.016616 1.83274 5.23661 16.63258 0.012342 -0.061241 -0.016253 4.86327 4.60386 13.88067 0.009976 -0.021418 -0.016298 5.43797 0.28631 16.63258 0.012342 -0.061241 -0.016253 1.25803 9.55416 13.88067 0.009976 -0.021418 -0.016298 0.52141 7.70762 15.87304 -0.002361 -0.002095 -0.009294 6.70406 1.90502 14.61736 0.003403 -0.002578 0.008181 4.12665 2.75733 15.87304 -0.002361 -0.002095 -0.009294 3.09882 6.85531 14.61736 0.003403 -0.002578 0.008181 1.29221 0.58517 20.64858 0.001063 -0.020943 0.008391 1.29672 7.88918 21.99096 -0.025910 0.002548 0.039471 4.89745 5.53546 20.64858 0.001063 -0.020943 0.008391 4.90195 2.93889 21.99096 -0.025910 0.002548 0.039471 1.80576 5.49323 20.78976 -0.015103 0.019169 -0.008831 1.86231 2.92536 21.99336 -0.003237 0.017710 0.017522 5.41099 0.54294 20.78976 -0.015103 0.019169 -0.008831 5.46755 7.87565 21.99336 -0.003237 0.017710 0.017522 3.48134 5.11443 23.15251 -0.016129 -0.024170 0.002465 3.31295 3.34216 19.41397 0.022961 0.006556 0.004377 7.08658 0.16413 23.15251 -0.016129 -0.024170 0.002465 6.91818 8.29245 19.41397 0.022961 0.006556 0.004377 0.90345 1.35008 17.15630 0.017535 0.007208 0.029600 5.73341 8.25387 13.36905 0.009258 -0.008197 -0.005047 4.50868 6.30038 17.15630 0.017535 0.007208 0.029600 2.12818 3.30357 13.36905 0.009258 -0.008197 -0.005047 1.82728 0.10566 16.95613 -0.006421 0.002265 0.009003 4.71229 9.42962 13.91710 -0.013057 0.027273 -0.004967 5.43251 5.05596 16.95613 -0.006421 0.002265 0.009003 1.10706 4.47933 13.91710 -0.013057 0.027273 -0.004967 1.09930 4.63739 16.40085 0.032834 0.005536 -0.016477 5.71507 5.12800 13.91501 0.019421 0.022724 0.010707 4.70453 9.58768 16.40085 0.032834 0.005536 -0.016477 2.10984 0.17770 13.91501 0.019421 0.022724 0.010707 1.43649 6.13635 16.50152 0.010040 -0.002434 0.012677 4.96113 3.84399 13.23439 -0.010267 -0.013675 -0.006260 5.04173 1.18605 16.50152 0.010040 -0.002434 0.012677 1.35590 8.79429 13.23439 -0.010267 -0.013675 -0.006260 1.39899 7.91006 15.47095 -0.012421 0.001806 -0.004140 6.09872 2.01596 13.78087 -0.011127 -0.017502 -0.005761 5.00422 2.95977 15.47095 -0.012421 0.001806 -0.004140 2.49349 6.96626 13.78087 -0.011127 -0.017502 -0.005761 0.16141 7.02641 15.16301 0.003778 0.028392 0.004818 0.32912 2.38069 14.40933 -0.003523 0.000647 0.013145 3.76665 2.07612 15.16301 0.003778 0.028392 0.004818 3.93435 7.33099 14.40933 -0.003523 0.000647 0.013145 1.13314 1.17450 19.85050 0.006138 0.021073 -0.003112 1.26444 6.94752 21.67451 -0.006473 -0.007206 -0.012131 4.73838 6.12479 19.85050 0.006138 0.021073 -0.003112 4.86967 1.99722 21.67451 -0.006473 -0.007206 -0.012131 2.12331 0.07166 20.45732 -0.008073 -0.007163 -0.006137 2.14118 8.20070 21.55700 -0.021549 0.009122 0.004251 5.72855 5.02196 20.45732 -0.008073 -0.007163 -0.006137 5.74641 3.25041 21.55700 -0.021549 0.009122 0.004251 0.99457 4.95465 20.55989 0.005131 0.006555 0.009375 1.01945 3.22794 21.56032 0.017264 -0.030508 0.015869 4.59980 0.00435 20.55989 0.005131 0.006555 0.009375 4.62469 8.17823 21.56032 0.017264 -0.030508 0.015869 1.97399 6.09699 19.98171 -0.005869 0.009274 0.005967 1.86177 1.97318 21.72600 0.000143 -0.039585 -0.023192 5.57922 1.14670 19.98171 -0.005869 0.009274 0.005967 5.46700 6.92348 21.72600 0.000143 -0.039585 -0.023192 2.70188 5.62788 23.42569 0.006034 0.021023 0.009843 2.48437 3.12113 18.92515 -0.007794 0.013987 -0.018348 6.30712 0.67758 23.42569 0.006034 0.021023 0.009843 6.08960 8.07143 18.92515 -0.007794 0.013987 -0.018348 0.02937 -0.50086 23.84618 -0.005645 0.006032 0.009005 0.49250 7.95156 18.92293 0.007298 0.002323 -0.012393 3.63461 4.44944 23.84618 -0.005645 0.006032 0.009005 4.09774 3.00127 18.92293 0.007298 0.002323 -0.012393 ----------------------------------------------------------------------------------- total drift: -0.002320 -0.003446 -0.003818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7501351579 eV energy without entropy= -504.7501351566 energy(sigma->0) = -504.75013516 d Force = 0.2677913E-02[ 0.658E-03, 0.470E-02] d Energy = 0.2657969E-02 0.199E-04 d Force = 0.4077349E+01[ 0.409E+01, 0.407E+01] d Ewald = 0.4077346E+01 0.387E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002658 1 .order -0.002678 -0.004698 -0.000658 (g-gl).g = 0.116E-01 g.g = 0.118E-01 gl.gl = 0.153E-01 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho = 0.892E-04 gamma = 0.75899 trial = 0.39632 opt step = 0.46089 (harmonic = 0.46089) maximal distance =0.00391339 next E = -504.750209 (d E = -0.00273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3160680E-04 (-0.3095179E-02) number of electron 319.9999989 magnetization augmentation part 24.2962489 magnetization free energy = -0.499432190141E+03 energy without entropy= -0.499432190140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6030827E-04 (-0.6875778E-04) number of electron 319.9999989 magnetization augmentation part 24.2961184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 1.0926 free energy = -0.499432250450E+03 energy without entropy= -0.499432250448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5249487E-05 (-0.1547362E-05) number of electron 319.9999989 magnetization augmentation part 24.2961184 magnetization free energy = -0.499432245200E+03 energy without entropy= -0.499432245198E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6694 2 -41.6694 3 -44.5896 4 -44.5896 5-100.1137 6 -96.0228 7-100.1137 8 -96.0228 9 -79.8902 10 -75.6766 11 -79.8902 12 -75.6766 13 -80.2151 14 -75.2956 15 -80.2151 16 -75.2956 17 -79.4384 18 -76.1741 19 -79.4384 20 -76.1741 21 -79.7926 22 -75.9239 23 -79.7926 24 -75.9239 25 -78.5869 26 -77.1053 27 -78.5869 28 -77.1053 29 -78.3661 30 -76.6855 31 -78.3661 32 -76.6855 33 -77.5371 34 -77.2690 35 -77.5371 36 -77.2690 37 -80.7676 38 -80.7392 39 -80.7676 40 -80.7392 41 -80.6928 42 -80.5643 43 -80.6928 44 -80.5643 45 -81.6446 46 -79.9122 47 -81.6446 48 -79.9122 49 -42.5226 50 -39.4086 51 -42.5226 52 -39.4086 53 -42.3827 54 -40.5306 55 -42.3827 56 -40.5306 57 -42.2921 58 -39.8870 59 -42.2921 60 -39.8870 61 -41.7312 62 -39.7810 63 -41.7312 64 -39.7810 65 -41.3634 66 -39.7207 67 -41.3634 68 -39.7207 69 -39.9671 70 -40.9739 71 -39.9671 72 -40.9739 73 -43.7984 74 -44.1983 75 -43.7984 76 -44.1983 77 -44.1479 78 -44.1157 79 -44.1479 80 -44.1157 81 -44.0264 82 -44.0777 83 -44.0264 84 -44.0777 85 -43.4398 86 -44.0902 87 -43.4398 88 -44.0902 89 -45.5091 90 -43.2901 91 -45.5091 92 -43.2901 93 -45.4590 94 -43.2734 95 -45.4590 96 -43.2734 E-fermi : -1.7137 XC(G=0): -4.2531 alpha+bet : -3.1374 Fermi energy: -1.7136906227 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5665 2.00000 2 -28.5487 2.00000 3 -26.3574 2.00000 4 -26.3479 2.00000 5 -25.7264 2.00000 6 -25.6302 2.00000 7 -25.5292 2.00000 8 -25.4456 2.00000 9 -25.4331 2.00000 10 -25.2008 2.00000 11 -25.0743 2.00000 12 -25.0288 2.00000 13 -24.6494 2.00000 14 -24.6376 2.00000 15 -24.4279 2.00000 16 -24.4243 2.00000 17 -24.4056 2.00000 18 -24.3969 2.00000 19 -24.3484 2.00000 20 -24.3421 2.00000 21 -24.1769 2.00000 22 -24.0719 2.00000 23 -23.3441 2.00000 24 -23.3237 2.00000 25 -23.0962 2.00000 26 -23.0957 2.00000 27 -22.1450 2.00000 28 -22.1442 2.00000 29 -21.8193 2.00000 30 -21.8113 2.00000 31 -21.6336 2.00000 32 -21.5545 2.00000 33 -21.3400 2.00000 34 -21.2290 2.00000 35 -20.3659 2.00000 36 -20.3044 2.00000 37 -20.2736 2.00000 38 -20.2433 2.00000 39 -20.1010 2.00000 40 -20.0308 2.00000 41 -14.8816 2.00000 42 -14.4872 2.00000 43 -14.2006 2.00000 44 -14.1765 2.00000 45 -13.8842 2.00000 46 -13.7557 2.00000 47 -13.4944 2.00000 48 -13.1535 2.00000 49 -12.9771 2.00000 50 -12.8928 2.00000 51 -12.8841 2.00000 52 -12.8307 2.00000 53 -12.6050 2.00000 54 -12.5762 2.00000 55 -12.0942 2.00000 56 -11.8796 2.00000 57 -11.7807 2.00000 58 -11.6502 2.00000 59 -11.5932 2.00000 60 -11.3328 2.00000 61 -11.2787 2.00000 62 -11.2389 2.00000 63 -11.0091 2.00000 64 -10.8295 2.00000 65 -10.8005 2.00000 66 -10.7649 2.00000 67 -10.6913 2.00000 68 -10.6792 2.00000 69 -10.6176 2.00000 70 -10.4864 2.00000 71 -10.4339 2.00000 72 -10.2287 2.00000 73 -10.1556 2.00000 74 -10.0551 2.00000 75 -10.0384 2.00000 76 -10.0124 2.00000 77 -9.9825 2.00000 78 -9.7878 2.00000 79 -9.7633 2.00000 80 -9.7617 2.00000 81 -9.7408 2.00000 82 -9.6292 2.00000 83 -9.6106 2.00000 84 -9.4914 2.00000 85 -9.1767 2.00000 86 -8.9006 2.00000 87 -8.7271 2.00000 88 -8.7229 2.00000 89 -8.5162 2.00000 90 -8.5080 2.00000 91 -8.5052 2.00000 92 -8.3731 2.00000 93 -8.3731 2.00000 94 -8.3479 2.00000 95 -8.2184 2.00000 96 -8.1490 2.00000 97 -8.1010 2.00000 98 -8.0596 2.00000 99 -7.9903 2.00000 100 -7.9834 2.00000 101 -7.9152 2.00000 102 -7.9132 2.00000 103 -7.8954 2.00000 104 -7.8588 2.00000 105 -7.8206 2.00000 106 -7.7970 2.00000 107 -7.7713 2.00000 108 -7.7528 2.00000 109 -7.7433 2.00000 110 -7.5291 2.00000 111 -7.5154 2.00000 112 -7.4673 2.00000 113 -7.4492 2.00000 114 -7.3210 2.00000 115 -7.1255 2.00000 116 -6.9332 2.00000 117 -6.8105 2.00000 118 -6.7717 2.00000 119 -6.7683 2.00000 120 -6.7249 2.00000 121 -6.7211 2.00000 122 -6.6986 2.00000 123 -6.4827 2.00000 124 -6.4786 2.00000 125 -6.3604 2.00000 126 -6.3349 2.00000 127 -6.2587 2.00000 128 -6.2551 2.00000 129 -6.2075 2.00000 130 -6.0581 2.00000 131 -6.0529 2.00000 132 -6.0065 2.00000 133 -5.4180 2.00000 134 -5.3242 2.00000 135 -5.3043 2.00000 136 -5.1972 2.00000 137 -5.0112 2.00000 138 -4.9535 2.00000 139 -4.8313 2.00000 140 -4.7533 2.00000 141 -4.5035 2.00000 142 -4.4926 2.00000 143 -4.4170 2.00000 144 -4.2795 2.00000 145 -4.2702 2.00000 146 -4.1473 2.00000 147 -3.9257 2.00000 148 -3.8998 2.00000 149 -3.8073 2.00000 150 -3.7892 2.00000 151 -3.6936 2.00000 152 -3.6725 2.00000 153 -3.5817 2.00000 154 -3.4428 2.00000 155 -2.4489 2.00000 156 -2.3895 2.00000 157 -2.2447 2.00000 158 -2.1433 2.00000 159 -1.9383 2.00000 160 -1.9150 2.00000 161 -1.5163 0.00000 162 -0.3199 0.00000 163 -0.0089 0.00000 164 0.3649 0.00000 165 1.0666 0.00000 166 1.2289 0.00000 167 1.4698 0.00000 168 1.8462 0.00000 169 1.9498 0.00000 170 1.9739 0.00000 171 1.9745 0.00000 172 2.1870 0.00000 173 2.4433 0.00000 174 2.5240 0.00000 175 2.6664 0.00000 176 2.7394 0.00000 177 2.8297 0.00000 178 2.9351 0.00000 179 2.9630 0.00000 180 2.9797 0.00000 181 3.0011 0.00000 182 3.1445 0.00000 183 3.1626 0.00000 184 3.2529 0.00000 185 3.3245 0.00000 186 3.4744 0.00000 187 3.5479 0.00000 188 3.7274 0.00000 189 3.7382 0.00000 190 3.7707 0.00000 191 3.7873 0.00000 192 3.9342 0.00000 193 4.1136 0.00000 194 4.1316 0.00000 195 4.1433 0.00000 196 4.2035 0.00000 197 4.2920 0.00000 198 4.4356 0.00000 199 4.4685 0.00000 200 4.6499 0.00000 201 4.7061 0.00000 202 4.8607 0.00000 203 4.9683 0.00000 204 5.0091 0.00000 205 5.1864 0.00000 206 5.2294 0.00000 207 5.2790 0.00000 208 5.2870 0.00000 209 5.3064 0.00000 210 5.3160 0.00000 211 5.4511 0.00000 212 5.4939 0.00000 213 5.5280 0.00000 214 5.5823 0.00000 215 5.6305 0.00000 216 5.6420 0.00000 217 5.7527 0.00000 218 5.7716 0.00000 219 5.8224 0.00000 220 5.8752 0.00000 221 5.8993 0.00000 222 5.9407 0.00000 223 5.9540 0.00000 224 6.0623 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5599 2.00000 2 -28.5509 2.00000 3 -26.3546 2.00000 4 -26.3498 2.00000 5 -25.7082 2.00000 6 -25.6626 2.00000 7 -25.5037 2.00000 8 -25.4643 2.00000 9 -25.3876 2.00000 10 -25.2721 2.00000 11 -25.0675 2.00000 12 -25.0462 2.00000 13 -24.7075 2.00000 14 -24.6921 2.00000 15 -24.4599 2.00000 16 -24.4450 2.00000 17 -24.4213 2.00000 18 -24.4102 2.00000 19 -24.2429 2.00000 20 -24.2093 2.00000 21 -24.1545 2.00000 22 -24.0750 2.00000 23 -23.3395 2.00000 24 -23.3291 2.00000 25 -23.0968 2.00000 26 -23.0965 2.00000 27 -22.1413 2.00000 28 -22.1405 2.00000 29 -21.8512 2.00000 30 -21.8507 2.00000 31 -21.5878 2.00000 32 -21.5477 2.00000 33 -21.3020 2.00000 34 -21.2501 2.00000 35 -20.3469 2.00000 36 -20.3114 2.00000 37 -20.2785 2.00000 38 -20.2680 2.00000 39 -20.0778 2.00000 40 -20.0428 2.00000 41 -14.8612 2.00000 42 -14.6875 2.00000 43 -14.1950 2.00000 44 -14.1825 2.00000 45 -13.8888 2.00000 46 -13.8083 2.00000 47 -13.3498 2.00000 48 -13.3105 2.00000 49 -13.1253 2.00000 50 -13.0441 2.00000 51 -12.7918 2.00000 52 -12.7673 2.00000 53 -12.5826 2.00000 54 -12.5154 2.00000 55 -12.0038 2.00000 56 -11.9466 2.00000 57 -11.6062 2.00000 58 -11.5241 2.00000 59 -11.5027 2.00000 60 -11.3027 2.00000 61 -11.2390 2.00000 62 -11.2272 2.00000 63 -10.9757 2.00000 64 -10.8405 2.00000 65 -10.8319 2.00000 66 -10.7753 2.00000 67 -10.7112 2.00000 68 -10.6575 2.00000 69 -10.6010 2.00000 70 -10.5083 2.00000 71 -10.3022 2.00000 72 -10.2235 2.00000 73 -10.1064 2.00000 74 -10.0609 2.00000 75 -10.0297 2.00000 76 -10.0000 2.00000 77 -9.9732 2.00000 78 -9.9728 2.00000 79 -9.7812 2.00000 80 -9.7625 2.00000 81 -9.6990 2.00000 82 -9.5941 2.00000 83 -9.5700 2.00000 84 -9.4664 2.00000 85 -9.1239 2.00000 86 -8.8978 2.00000 87 -8.8261 2.00000 88 -8.7415 2.00000 89 -8.5859 2.00000 90 -8.5682 2.00000 91 -8.4008 2.00000 92 -8.3783 2.00000 93 -8.3424 2.00000 94 -8.3051 2.00000 95 -8.2235 2.00000 96 -8.1368 2.00000 97 -8.0903 2.00000 98 -8.0871 2.00000 99 -8.0529 2.00000 100 -8.0505 2.00000 101 -8.0236 2.00000 102 -7.9817 2.00000 103 -7.9422 2.00000 104 -7.8393 2.00000 105 -7.8316 2.00000 106 -7.7880 2.00000 107 -7.7285 2.00000 108 -7.7057 2.00000 109 -7.6589 2.00000 110 -7.5245 2.00000 111 -7.4982 2.00000 112 -7.4892 2.00000 113 -7.4546 2.00000 114 -7.4454 2.00000 115 -7.0726 2.00000 116 -7.0304 2.00000 117 -6.8356 2.00000 118 -6.8216 2.00000 119 -6.7469 2.00000 120 -6.7296 2.00000 121 -6.6791 2.00000 122 -6.6234 2.00000 123 -6.4324 2.00000 124 -6.4096 2.00000 125 -6.3630 2.00000 126 -6.3568 2.00000 127 -6.2898 2.00000 128 -6.2328 2.00000 129 -6.2078 2.00000 130 -6.1757 2.00000 131 -6.1189 2.00000 132 -6.0969 2.00000 133 -5.3991 2.00000 134 -5.3582 2.00000 135 -5.3016 2.00000 136 -5.2165 2.00000 137 -4.9899 2.00000 138 -4.9553 2.00000 139 -4.8162 2.00000 140 -4.7841 2.00000 141 -4.5032 2.00000 142 -4.4920 2.00000 143 -4.3640 2.00000 144 -4.3098 2.00000 145 -4.2741 2.00000 146 -4.2239 2.00000 147 -3.9421 2.00000 148 -3.9340 2.00000 149 -3.7745 2.00000 150 -3.7635 2.00000 151 -3.6949 2.00000 152 -3.6945 2.00000 153 -3.5364 2.00000 154 -3.4677 2.00000 155 -2.4201 2.00000 156 -2.3923 2.00000 157 -2.2160 2.00000 158 -2.1659 2.00000 159 -1.9392 2.00000 160 -1.9283 2.00000 161 -1.1652 0.00000 162 -0.4444 0.00000 163 0.3348 0.00000 164 0.3830 0.00000 165 0.7934 0.00000 166 1.1260 0.00000 167 1.5634 0.00000 168 1.5840 0.00000 169 1.7448 0.00000 170 1.8595 0.00000 171 2.1871 0.00000 172 2.3232 0.00000 173 2.4340 0.00000 174 2.4628 0.00000 175 2.5875 0.00000 176 2.7039 0.00000 177 2.7552 0.00000 178 2.9049 0.00000 179 3.0228 0.00000 180 3.0659 0.00000 181 3.1241 0.00000 182 3.1291 0.00000 183 3.2766 0.00000 184 3.3287 0.00000 185 3.3607 0.00000 186 3.4607 0.00000 187 3.4966 0.00000 188 3.7204 0.00000 189 3.7270 0.00000 190 3.8205 0.00000 191 3.8820 0.00000 192 4.0408 0.00000 193 4.1462 0.00000 194 4.1835 0.00000 195 4.2466 0.00000 196 4.3464 0.00000 197 4.4835 0.00000 198 4.5054 0.00000 199 4.5878 0.00000 200 4.6361 0.00000 201 4.7769 0.00000 202 4.7995 0.00000 203 4.8936 0.00000 204 4.9656 0.00000 205 5.0011 0.00000 206 5.1102 0.00000 207 5.1219 0.00000 208 5.1932 0.00000 209 5.2900 0.00000 210 5.4091 0.00000 211 5.4130 0.00000 212 5.5119 0.00000 213 5.5136 0.00000 214 5.5372 0.00000 215 5.6235 0.00000 216 5.6384 0.00000 217 5.7559 0.00000 218 5.7848 0.00000 219 5.8121 0.00000 220 5.8379 0.00000 221 5.9157 0.00000 222 5.9219 0.00000 223 6.0203 0.00000 224 6.0246 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5576 2.00000 2 -28.5576 2.00000 3 -26.3526 2.00000 4 -26.3526 2.00000 5 -25.6732 2.00000 6 -25.6732 2.00000 7 -25.5468 2.00000 8 -25.5468 2.00000 9 -25.2315 2.00000 10 -25.2315 2.00000 11 -25.0887 2.00000 12 -25.0887 2.00000 13 -24.6413 2.00000 14 -24.6413 2.00000 15 -24.4168 2.00000 16 -24.4168 2.00000 17 -24.4105 2.00000 18 -24.4105 2.00000 19 -24.3456 2.00000 20 -24.3456 2.00000 21 -24.1200 2.00000 22 -24.1200 2.00000 23 -23.3342 2.00000 24 -23.3342 2.00000 25 -23.0962 2.00000 26 -23.0962 2.00000 27 -22.1446 2.00000 28 -22.1446 2.00000 29 -21.8169 2.00000 30 -21.8169 2.00000 31 -21.5915 2.00000 32 -21.5915 2.00000 33 -21.2886 2.00000 34 -21.2886 2.00000 35 -20.3314 2.00000 36 -20.3314 2.00000 37 -20.2575 2.00000 38 -20.2575 2.00000 39 -20.0672 2.00000 40 -20.0672 2.00000 41 -14.7356 2.00000 42 -14.7356 2.00000 43 -14.1892 2.00000 44 -14.1892 2.00000 45 -13.6489 2.00000 46 -13.6489 2.00000 47 -13.4585 2.00000 48 -13.4585 2.00000 49 -12.9224 2.00000 50 -12.9224 2.00000 51 -12.8731 2.00000 52 -12.8731 2.00000 53 -12.6305 2.00000 54 -12.6305 2.00000 55 -11.9374 2.00000 56 -11.9374 2.00000 57 -11.6484 2.00000 58 -11.6484 2.00000 59 -11.5079 2.00000 60 -11.5079 2.00000 61 -11.2734 2.00000 62 -11.2734 2.00000 63 -10.9008 2.00000 64 -10.9008 2.00000 65 -10.7814 2.00000 66 -10.7814 2.00000 67 -10.7376 2.00000 68 -10.7376 2.00000 69 -10.5974 2.00000 70 -10.5974 2.00000 71 -10.2949 2.00000 72 -10.2949 2.00000 73 -10.0832 2.00000 74 -10.0832 2.00000 75 -10.0267 2.00000 76 -10.0267 2.00000 77 -9.8429 2.00000 78 -9.8429 2.00000 79 -9.7395 2.00000 80 -9.7395 2.00000 81 -9.7167 2.00000 82 -9.7167 2.00000 83 -9.5844 2.00000 84 -9.5844 2.00000 85 -8.9910 2.00000 86 -8.9910 2.00000 87 -8.7238 2.00000 88 -8.7238 2.00000 89 -8.5282 2.00000 90 -8.5282 2.00000 91 -8.4645 2.00000 92 -8.4645 2.00000 93 -8.3516 2.00000 94 -8.3516 2.00000 95 -8.1670 2.00000 96 -8.1670 2.00000 97 -8.0813 2.00000 98 -8.0813 2.00000 99 -8.0320 2.00000 100 -8.0320 2.00000 101 -7.9570 2.00000 102 -7.9570 2.00000 103 -7.8550 2.00000 104 -7.8550 2.00000 105 -7.7713 2.00000 106 -7.7713 2.00000 107 -7.7454 2.00000 108 -7.7454 2.00000 109 -7.5610 2.00000 110 -7.5610 2.00000 111 -7.4831 2.00000 112 -7.4831 2.00000 113 -7.4462 2.00000 114 -7.4462 2.00000 115 -7.0827 2.00000 116 -7.0827 2.00000 117 -6.8648 2.00000 118 -6.8648 2.00000 119 -6.7284 2.00000 120 -6.7284 2.00000 121 -6.6838 2.00000 122 -6.6838 2.00000 123 -6.4303 2.00000 124 -6.4303 2.00000 125 -6.3355 2.00000 126 -6.3355 2.00000 127 -6.2361 2.00000 128 -6.2361 2.00000 129 -6.1634 2.00000 130 -6.1634 2.00000 131 -6.0388 2.00000 132 -6.0388 2.00000 133 -5.3488 2.00000 134 -5.3488 2.00000 135 -5.2383 2.00000 136 -5.2383 2.00000 137 -4.9972 2.00000 138 -4.9972 2.00000 139 -4.7894 2.00000 140 -4.7894 2.00000 141 -4.4851 2.00000 142 -4.4851 2.00000 143 -4.3218 2.00000 144 -4.3218 2.00000 145 -4.2572 2.00000 146 -4.2572 2.00000 147 -3.9301 2.00000 148 -3.9301 2.00000 149 -3.7672 2.00000 150 -3.7672 2.00000 151 -3.7131 2.00000 152 -3.7131 2.00000 153 -3.5041 2.00000 154 -3.5041 2.00000 155 -2.4112 2.00000 156 -2.4112 2.00000 157 -2.1935 2.00000 158 -2.1935 2.00000 159 -1.9324 2.00000 160 -1.9324 2.00000 161 -1.0972 0.00000 162 -1.0972 0.00000 163 0.4076 0.00000 164 0.4076 0.00000 165 1.2242 0.00000 166 1.2242 0.00000 167 1.5873 0.00000 168 1.5873 0.00000 169 1.8647 0.00000 170 1.8647 0.00000 171 2.1213 0.00000 172 2.1213 0.00000 173 2.4433 0.00000 174 2.4433 0.00000 175 2.6302 0.00000 176 2.6302 0.00000 177 2.8817 0.00000 178 2.8817 0.00000 179 3.0116 0.00000 180 3.0116 0.00000 181 3.0913 0.00000 182 3.0913 0.00000 183 3.2139 0.00000 184 3.2139 0.00000 185 3.3936 0.00000 186 3.3936 0.00000 187 3.5722 0.00000 188 3.5722 0.00000 189 3.7553 0.00000 190 3.7553 0.00000 191 3.9309 0.00000 192 3.9309 0.00000 193 4.2633 0.00000 194 4.2633 0.00000 195 4.3967 0.00000 196 4.3967 0.00000 197 4.4908 0.00000 198 4.4908 0.00000 199 4.5849 0.00000 200 4.5849 0.00000 201 4.7684 0.00000 202 4.7684 0.00000 203 4.9478 0.00000 204 4.9478 0.00000 205 4.9858 0.00000 206 4.9858 0.00000 207 5.1572 0.00000 208 5.1572 0.00000 209 5.1817 0.00000 210 5.1817 0.00000 211 5.4115 0.00000 212 5.4115 0.00000 213 5.5448 0.00000 214 5.5448 0.00000 215 5.5964 0.00000 216 5.5964 0.00000 217 5.6730 0.00000 218 5.6730 0.00000 219 5.7999 0.00000 220 5.7999 0.00000 221 5.8930 0.00000 222 5.8930 0.00000 223 5.9368 0.00000 224 5.9368 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5554 2.00000 2 -28.5553 2.00000 3 -26.3533 2.00000 4 -26.3509 2.00000 5 -25.6677 2.00000 6 -25.6524 2.00000 7 -25.5726 2.00000 8 -25.5631 2.00000 9 -25.2257 2.00000 10 -25.2140 2.00000 11 -25.1081 2.00000 12 -25.1023 2.00000 13 -24.7106 2.00000 14 -24.7091 2.00000 15 -24.4564 2.00000 16 -24.4429 2.00000 17 -24.4162 2.00000 18 -24.4153 2.00000 19 -24.2307 2.00000 20 -24.2266 2.00000 21 -24.1110 2.00000 22 -24.1052 2.00000 23 -23.3405 2.00000 24 -23.3278 2.00000 25 -23.0978 2.00000 26 -23.0962 2.00000 27 -22.1430 2.00000 28 -22.1390 2.00000 29 -21.8608 2.00000 30 -21.8471 2.00000 31 -21.5730 2.00000 32 -21.5477 2.00000 33 -21.3054 2.00000 34 -21.2553 2.00000 35 -20.3470 2.00000 36 -20.3144 2.00000 37 -20.2728 2.00000 38 -20.2706 2.00000 39 -20.0841 2.00000 40 -20.0362 2.00000 41 -14.8241 2.00000 42 -14.7575 2.00000 43 -14.1991 2.00000 44 -14.1798 2.00000 45 -13.7724 2.00000 46 -13.7390 2.00000 47 -13.4397 2.00000 48 -13.3909 2.00000 49 -13.1208 2.00000 50 -13.0781 2.00000 51 -12.8285 2.00000 52 -12.7422 2.00000 53 -12.5644 2.00000 54 -12.5570 2.00000 55 -11.8853 2.00000 56 -11.7967 2.00000 57 -11.6974 2.00000 58 -11.6502 2.00000 59 -11.4554 2.00000 60 -11.3202 2.00000 61 -11.3118 2.00000 62 -11.1271 2.00000 63 -10.9900 2.00000 64 -10.8728 2.00000 65 -10.8064 2.00000 66 -10.7921 2.00000 67 -10.7281 2.00000 68 -10.6731 2.00000 69 -10.6288 2.00000 70 -10.4721 2.00000 71 -10.2458 2.00000 72 -10.2343 2.00000 73 -10.0830 2.00000 74 -10.0700 2.00000 75 -10.0272 2.00000 76 -9.9950 2.00000 77 -9.9812 2.00000 78 -9.9385 2.00000 79 -9.7502 2.00000 80 -9.6941 2.00000 81 -9.6891 2.00000 82 -9.6867 2.00000 83 -9.5677 2.00000 84 -9.5381 2.00000 85 -9.0647 2.00000 86 -9.0187 2.00000 87 -8.7889 2.00000 88 -8.7620 2.00000 89 -8.6327 2.00000 90 -8.5690 2.00000 91 -8.4115 2.00000 92 -8.3872 2.00000 93 -8.3128 2.00000 94 -8.3060 2.00000 95 -8.1872 2.00000 96 -8.1777 2.00000 97 -8.1202 2.00000 98 -8.1067 2.00000 99 -8.0489 2.00000 100 -8.0365 2.00000 101 -7.9910 2.00000 102 -7.9874 2.00000 103 -7.8910 2.00000 104 -7.8739 2.00000 105 -7.7910 2.00000 106 -7.7547 2.00000 107 -7.6758 2.00000 108 -7.6696 2.00000 109 -7.5747 2.00000 110 -7.5629 2.00000 111 -7.5498 2.00000 112 -7.4650 2.00000 113 -7.4483 2.00000 114 -7.4053 2.00000 115 -7.1761 2.00000 116 -7.0298 2.00000 117 -6.9727 2.00000 118 -6.7734 2.00000 119 -6.7504 2.00000 120 -6.7084 2.00000 121 -6.6678 2.00000 122 -6.6659 2.00000 123 -6.4501 2.00000 124 -6.4184 2.00000 125 -6.3821 2.00000 126 -6.2799 2.00000 127 -6.2762 2.00000 128 -6.2461 2.00000 129 -6.2103 2.00000 130 -6.1778 2.00000 131 -6.1106 2.00000 132 -6.0969 2.00000 133 -5.4121 2.00000 134 -5.3410 2.00000 135 -5.3015 2.00000 136 -5.1893 2.00000 137 -5.0041 2.00000 138 -4.9238 2.00000 139 -4.8241 2.00000 140 -4.8239 2.00000 141 -4.5377 2.00000 142 -4.4207 2.00000 143 -4.3783 2.00000 144 -4.3277 2.00000 145 -4.2561 2.00000 146 -4.2293 2.00000 147 -3.9420 2.00000 148 -3.9284 2.00000 149 -3.8237 2.00000 150 -3.7293 2.00000 151 -3.7075 2.00000 152 -3.7043 2.00000 153 -3.5142 2.00000 154 -3.4670 2.00000 155 -2.4282 2.00000 156 -2.3935 2.00000 157 -2.2253 2.00000 158 -2.1509 2.00000 159 -1.9409 2.00000 160 -1.9226 2.00000 161 -0.9006 0.00000 162 -0.7452 0.00000 163 0.2041 0.00000 164 0.3102 0.00000 165 0.9064 0.00000 166 1.0763 0.00000 167 1.5628 0.00000 168 1.6712 0.00000 169 2.0433 0.00000 170 2.0697 0.00000 171 2.0908 0.00000 172 2.2620 0.00000 173 2.4754 0.00000 174 2.5254 0.00000 175 2.6010 0.00000 176 2.6629 0.00000 177 2.8390 0.00000 178 2.8719 0.00000 179 2.9689 0.00000 180 3.1004 0.00000 181 3.1290 0.00000 182 3.1374 0.00000 183 3.2208 0.00000 184 3.2399 0.00000 185 3.3245 0.00000 186 3.3834 0.00000 187 3.6105 0.00000 188 3.6191 0.00000 189 3.6822 0.00000 190 3.7339 0.00000 191 3.8447 0.00000 192 3.8787 0.00000 193 4.1610 0.00000 194 4.1657 0.00000 195 4.3186 0.00000 196 4.3890 0.00000 197 4.4492 0.00000 198 4.4722 0.00000 199 4.6459 0.00000 200 4.6777 0.00000 201 4.7939 0.00000 202 4.8058 0.00000 203 4.8448 0.00000 204 4.9595 0.00000 205 5.0082 0.00000 206 5.0114 0.00000 207 5.0528 0.00000 208 5.2046 0.00000 209 5.2614 0.00000 210 5.3439 0.00000 211 5.3899 0.00000 212 5.4979 0.00000 213 5.5693 0.00000 214 5.5957 0.00000 215 5.6414 0.00000 216 5.6521 0.00000 217 5.6815 0.00000 218 5.7296 0.00000 219 5.7717 0.00000 220 5.8176 0.00000 221 5.8833 0.00000 222 5.8929 0.00000 223 5.9347 0.00000 224 6.0125 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.977 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.568 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.017 -0.045 0.017 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.017 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.003 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289226 Edisp (eV): -5.31794 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78670.21037 79005.86136-85565.96448 -378.64825 355.33634 315.22967 Hartree 83414.18477 83732.34267-77782.84423 -191.59521 180.32760 186.18682 E(xc) -1470.65477 -1470.27218 -1473.99125 -0.89491 0.86983 0.85751 Local ************************158979.20640 535.24899 -504.51647 -476.93090 n-local -842.94033 -835.79074 -857.05485 -3.12077 0.76006 1.05021 augment 206.59624 209.14996 220.26472 2.23874 -2.03962 -1.48771 Kinetic 6060.30544 6084.58036 6270.75834 37.22953 -30.77844 -25.97098 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72256 -6.41572 -5.80569 0.06196 -0.19348 0.02624 ------------------------------------------------------------------------------------- Total 3.48066 1.52912 -2.69239 0.52008 -0.23417 -1.03914 in kB 3.00452 1.31994 -2.32407 0.44894 -0.20214 -0.89698 external pressure = 0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+01 0.298E+01 0.145E+03 -.370E+01 -.239E+01 -.146E+03 -.617E+00 -.619E+00 0.154E+01 -.675E-04 -.146E-03 0.162E-02 0.429E+01 0.298E+01 0.145E+03 -.370E+01 -.239E+01 -.146E+03 -.617E+00 -.619E+00 0.154E+01 -.675E-04 -.146E-03 0.162E-02 -.643E+00 0.924E+00 -.278E+03 0.376E+00 -.151E+01 0.277E+03 0.264E+00 0.589E+00 0.109E+01 -.231E-03 -.236E-03 -.693E-03 -.643E+00 0.924E+00 -.278E+03 0.376E+00 -.151E+01 0.277E+03 0.264E+00 0.589E+00 0.109E+01 -.231E-03 -.236E-03 -.693E-03 -.109E+02 -.845E+01 -.288E+03 0.937E+01 0.989E+01 0.282E+03 0.156E+01 -.138E+01 0.588E+01 -.640E-03 -.140E-02 -.402E-03 0.459E+01 0.447E+01 0.991E+03 -.581E+01 -.720E+01 -.997E+03 0.123E+01 0.271E+01 0.606E+01 -.119E-02 -.105E-02 0.106E-01 -.109E+02 -.845E+01 -.288E+03 0.937E+01 0.989E+01 0.282E+03 0.156E+01 -.138E+01 0.588E+01 -.640E-03 -.140E-02 -.402E-03 0.459E+01 0.447E+01 0.991E+03 -.581E+01 -.720E+01 -.997E+03 0.123E+01 0.271E+01 0.606E+01 -.119E-02 -.105E-02 0.106E-01 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 -.235E-02 0.377E-04 -.181E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 -.961E-02 0.601E-02 0.967E-02 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 -.235E-02 0.377E-04 -.181E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 -.961E-02 0.601E-02 0.967E-02 -.169E+02 -.912E+02 -.856E+03 0.190E+02 0.102E+03 0.886E+03 -.216E+01 -.111E+02 -.303E+02 0.127E-02 -.993E-03 -.469E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.276E+03 -.128E+04 -.339E+01 0.422E+02 0.327E+02 -.142E-02 0.319E-02 0.136E-01 -.169E+02 -.912E+02 -.856E+03 0.190E+02 0.102E+03 0.886E+03 -.216E+01 -.111E+02 -.303E+02 0.127E-02 -.993E-03 -.469E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.276E+03 -.128E+04 -.339E+01 0.422E+02 0.327E+02 -.142E-02 0.319E-02 0.136E-01 0.121E+02 -.202E+03 0.362E+02 -.156E+02 0.242E+03 -.671E+02 0.348E+01 -.407E+02 0.308E+02 -.261E-02 -.583E-02 0.633E-03 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.494E+01 0.133E+02 -.293E+02 -.487E-03 -.459E-02 0.108E-01 0.121E+02 -.202E+03 0.362E+02 -.156E+02 0.242E+03 -.671E+02 0.348E+01 -.407E+02 0.308E+02 -.261E-02 -.583E-02 0.633E-03 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.494E+01 0.133E+02 -.293E+02 -.487E-03 -.459E-02 0.108E-01 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.172E+03 0.236E+03 0.344E+02 0.267E+02 0.734E+01 -.380E-02 -.605E-02 0.433E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.724E+01 0.892E-02 0.421E-02 0.143E-01 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.172E+03 0.236E+03 0.344E+02 0.267E+02 0.734E+01 -.380E-02 -.605E-02 0.433E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.202E+02 0.724E+01 0.892E-02 0.421E-02 0.143E-01 -.677E+01 -.137E+02 0.196E+03 -.790E+01 0.785E+01 -.232E+03 0.147E+02 0.585E+01 0.353E+02 -.626E-04 0.106E-02 -.736E-02 0.149E+02 0.273E+02 0.590E+03 -.575E+01 -.387E+02 -.563E+03 -.919E+01 0.114E+02 -.268E+02 -.257E-02 0.376E-02 0.130E-01 -.677E+01 -.137E+02 0.196E+03 -.790E+01 0.785E+01 -.232E+03 0.147E+02 0.585E+01 0.353E+02 -.626E-04 0.106E-02 -.736E-02 0.149E+02 0.273E+02 0.590E+03 -.575E+01 -.387E+02 -.563E+03 -.919E+01 0.114E+02 -.268E+02 -.257E-02 0.376E-02 0.130E-01 -.397E+02 0.420E+02 0.947E+02 0.765E+02 -.494E+02 -.774E+02 -.368E+02 0.731E+01 -.173E+02 -.395E-03 0.280E-03 0.363E-02 0.455E+02 -.542E+02 0.732E+03 -.685E+02 0.612E+02 -.721E+03 0.230E+02 -.710E+01 -.117E+02 -.294E-02 0.635E-03 0.644E-03 -.397E+02 0.420E+02 0.947E+02 0.765E+02 -.494E+02 -.774E+02 -.368E+02 0.731E+01 -.173E+02 -.395E-03 0.280E-03 0.363E-02 0.455E+02 -.542E+02 0.732E+03 -.685E+02 0.612E+02 -.721E+03 0.230E+02 -.710E+01 -.117E+02 -.294E-02 0.635E-03 0.644E-03 0.565E+02 -.331E+02 0.168E+03 -.769E+02 0.415E+02 -.137E+03 0.204E+02 -.834E+01 -.313E+02 0.552E-02 0.606E-02 0.797E-02 -.563E+02 -.879E+01 0.523E+03 0.428E+02 -.400E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.281E-02 0.543E-02 0.279E-02 0.565E+02 -.331E+02 0.168E+03 -.769E+02 0.415E+02 -.137E+03 0.204E+02 -.834E+01 -.313E+02 0.552E-02 0.606E-02 0.797E-02 -.563E+02 -.879E+01 0.523E+03 0.428E+02 -.400E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.281E-02 0.543E-02 0.279E-02 0.338E+01 -.741E+01 -.751E+03 -.214E+02 0.876E+01 0.779E+03 0.180E+02 -.137E+01 -.282E+02 -.514E-03 0.809E-02 -.203E-02 0.330E+02 0.704E+01 -.108E+04 -.535E+02 0.987E+01 0.111E+04 0.206E+02 -.169E+02 -.272E+02 0.534E-02 0.242E-02 -.123E-01 0.338E+01 -.741E+01 -.751E+03 -.214E+02 0.876E+01 0.779E+03 0.180E+02 -.137E+01 -.282E+02 -.514E-03 0.809E-02 -.203E-02 0.330E+02 0.704E+01 -.108E+04 -.535E+02 0.987E+01 0.111E+04 0.206E+02 -.169E+02 -.272E+02 0.534E-02 0.242E-02 -.123E-01 0.236E+01 0.705E+00 -.787E+03 0.141E+02 0.170E+01 0.814E+03 -.165E+02 -.237E+01 -.268E+02 -.591E-02 -.517E-02 -.462E-02 -.330E+02 0.112E+02 -.108E+04 0.550E+02 0.678E+01 0.111E+04 -.220E+02 -.180E+02 -.266E+02 0.767E-02 0.463E-02 0.841E-02 0.236E+01 0.705E+00 -.787E+03 0.141E+02 0.170E+01 0.814E+03 -.165E+02 -.237E+01 -.268E+02 -.591E-02 -.517E-02 -.462E-02 -.330E+02 0.112E+02 -.108E+04 0.550E+02 0.678E+01 0.111E+04 -.220E+02 -.180E+02 -.266E+02 0.767E-02 0.463E-02 0.841E-02 -.327E+02 -.377E+02 -.110E+04 0.590E+02 0.469E+02 0.107E+04 -.263E+02 -.923E+01 0.324E+02 0.162E-02 0.171E-02 -.390E-02 0.407E+01 -.107E+02 -.394E+03 -.282E+01 0.263E+02 0.418E+03 -.121E+01 -.156E+02 -.243E+02 0.268E-02 -.853E-02 -.401E-02 -.327E+02 -.377E+02 -.110E+04 0.590E+02 0.469E+02 0.107E+04 -.263E+02 -.923E+01 0.324E+02 0.162E-02 0.171E-02 -.390E-02 0.407E+01 -.107E+02 -.394E+03 -.282E+01 0.263E+02 0.418E+03 -.121E+01 -.156E+02 -.243E+02 0.268E-02 -.853E-02 -.401E-02 0.107E+02 -.531E+02 -.241E+02 -.125E+02 0.595E+02 0.293E+02 0.184E+01 -.639E+01 -.509E+01 -.217E-03 0.399E-03 -.265E-03 0.939E+00 0.118E+02 0.174E+03 0.830E+00 -.147E+02 -.178E+03 -.176E+01 0.289E+01 0.458E+01 0.369E-05 -.974E-04 0.141E-02 0.107E+02 -.531E+02 -.241E+02 -.125E+02 0.595E+02 0.293E+02 0.184E+01 -.639E+01 -.509E+01 -.217E-03 0.399E-03 -.265E-03 0.939E+00 0.118E+02 0.174E+03 0.830E+00 -.147E+02 -.178E+03 -.176E+01 0.289E+01 0.458E+01 0.369E-05 -.974E-04 0.141E-02 -.502E+02 0.320E+02 -.499E+01 0.564E+02 -.364E+02 0.832E+01 -.617E+01 0.446E+01 -.330E+01 0.365E-04 -.161E-03 -.411E-03 0.416E+02 -.237E+02 0.134E+03 -.471E+02 0.288E+02 -.136E+03 0.546E+01 -.504E+01 0.219E+01 0.173E-03 -.213E-03 0.206E-02 -.502E+02 0.320E+02 -.499E+01 0.564E+02 -.364E+02 0.832E+01 -.617E+01 0.446E+01 -.330E+01 0.365E-04 -.161E-03 -.411E-03 0.416E+02 -.237E+02 0.134E+03 -.471E+02 0.288E+02 -.136E+03 0.546E+01 -.504E+01 0.219E+01 0.173E-03 -.213E-03 0.206E-02 0.561E+02 0.529E+02 0.477E+02 -.623E+02 -.582E+02 -.497E+02 0.619E+01 0.525E+01 0.196E+01 0.273E-03 -.284E-04 0.296E-03 -.355E+02 -.242E+02 0.113E+03 0.417E+02 0.281E+02 -.113E+03 -.613E+01 -.387E+01 -.301E+00 -.205E-03 0.535E-04 0.983E-03 0.561E+02 0.529E+02 0.477E+02 -.623E+02 -.582E+02 -.497E+02 0.619E+01 0.525E+01 0.196E+01 0.273E-03 -.284E-04 0.296E-03 -.355E+02 -.242E+02 0.113E+03 0.417E+02 0.281E+02 -.113E+03 -.613E+01 -.387E+01 -.301E+00 -.205E-03 0.535E-04 0.983E-03 0.253E+02 -.555E+02 0.256E+02 -.283E+02 0.627E+02 -.265E+02 0.298E+01 -.713E+01 0.950E+00 0.299E-04 0.118E-03 0.572E-03 -.876E+01 0.222E+02 0.190E+03 0.937E+01 -.277E+02 -.195E+03 -.607E+00 0.546E+01 0.476E+01 -.461E-04 0.516E-03 0.153E-02 0.253E+02 -.555E+02 0.256E+02 -.283E+02 0.627E+02 -.265E+02 0.298E+01 -.713E+01 0.950E+00 0.299E-04 0.118E-03 0.572E-03 -.876E+01 0.222E+02 0.190E+03 0.937E+01 -.277E+02 -.195E+03 -.607E+00 0.546E+01 0.476E+01 -.461E-04 0.516E-03 0.153E-02 -.671E+02 -.218E+02 0.756E+02 0.742E+02 0.235E+02 -.788E+02 -.711E+01 -.168E+01 0.323E+01 -.420E-04 0.106E-03 0.114E-02 0.144E+01 -.290E+01 0.163E+03 -.486E+01 0.346E+01 -.167E+03 0.343E+01 -.569E+00 0.473E+01 0.321E-03 0.317E-03 0.162E-02 -.671E+02 -.218E+02 0.756E+02 0.742E+02 0.235E+02 -.788E+02 -.711E+01 -.168E+01 0.323E+01 -.420E-04 0.106E-03 0.114E-02 0.144E+01 -.290E+01 0.163E+03 -.486E+01 0.346E+01 -.167E+03 0.343E+01 -.569E+00 0.473E+01 0.321E-03 0.317E-03 0.162E-02 0.295E+02 0.249E+02 0.819E+02 -.316E+02 -.286E+02 -.856E+02 0.213E+01 0.370E+01 0.376E+01 0.160E-04 0.827E-04 0.903E-03 -.594E+02 -.328E+02 0.115E+03 0.663E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.161E+01 -.156E-03 0.290E-03 0.101E-02 0.295E+02 0.249E+02 0.819E+02 -.316E+02 -.286E+02 -.856E+02 0.213E+01 0.370E+01 0.376E+01 0.160E-04 0.827E-04 0.903E-03 -.594E+02 -.328E+02 0.115E+03 0.663E+02 0.367E+02 -.116E+03 -.686E+01 -.389E+01 0.161E+01 -.156E-03 0.290E-03 0.101E-02 0.318E+01 -.209E+02 -.392E+02 -.438E+01 0.253E+02 0.335E+02 0.121E+01 -.429E+01 0.573E+01 -.113E-03 0.412E-03 -.956E-04 0.159E+02 0.632E+02 -.150E+03 -.162E+02 -.704E+02 0.148E+03 0.309E+00 0.726E+01 0.235E+01 0.782E-04 -.584E-04 -.119E-02 0.318E+01 -.209E+02 -.392E+02 -.438E+01 0.253E+02 0.335E+02 0.121E+01 -.429E+01 0.573E+01 -.113E-03 0.412E-03 -.956E-04 0.159E+02 0.632E+02 -.150E+03 -.162E+02 -.704E+02 0.148E+03 0.309E+00 0.726E+01 0.235E+01 0.782E-04 -.584E-04 -.119E-02 -.502E+02 0.127E+02 -.104E+03 0.565E+02 -.166E+02 0.103E+03 -.632E+01 0.389E+01 0.135E+01 0.513E-03 0.124E-03 -.273E-03 -.508E+02 -.193E+02 -.149E+03 0.571E+02 0.217E+02 0.146E+03 -.630E+01 -.239E+01 0.313E+01 -.151E-03 -.300E-03 -.868E-03 -.502E+02 0.127E+02 -.104E+03 0.565E+02 -.166E+02 0.103E+03 -.632E+01 0.389E+01 0.135E+01 0.513E-03 0.124E-03 -.273E-03 -.508E+02 -.193E+02 -.149E+03 0.571E+02 0.217E+02 0.146E+03 -.630E+01 -.239E+01 0.313E+01 -.151E-03 -.300E-03 -.868E-03 0.473E+02 0.150E+02 -.105E+03 -.533E+02 -.189E+02 0.103E+03 0.597E+01 0.394E+01 0.161E+01 0.176E-03 0.165E-03 -.422E-03 0.516E+02 -.174E+02 -.146E+03 -.581E+02 0.197E+02 0.143E+03 0.645E+01 -.237E+01 0.322E+01 0.227E-03 0.623E-03 0.156E-04 0.473E+02 0.150E+02 -.105E+03 -.533E+02 -.189E+02 0.103E+03 0.597E+01 0.394E+01 0.161E+01 0.176E-03 0.165E-03 -.422E-03 0.516E+02 -.174E+02 -.146E+03 -.581E+02 0.197E+02 0.143E+03 0.645E+01 -.237E+01 0.322E+01 0.227E-03 0.623E-03 0.156E-04 -.354E+01 -.133E+02 -.495E+02 0.463E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.387E-03 0.346E-03 -.769E-03 -.123E+02 0.671E+02 -.154E+03 0.123E+02 -.747E+02 0.152E+03 -.310E-01 0.759E+01 0.201E+01 0.415E-03 -.842E-04 -.412E-04 -.354E+01 -.133E+02 -.495E+02 0.463E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.387E-03 0.346E-03 -.769E-03 -.123E+02 0.671E+02 -.154E+03 0.123E+02 -.747E+02 0.152E+03 -.310E-01 0.759E+01 0.201E+01 0.415E-03 -.842E-04 -.412E-04 0.663E+02 -.469E+02 -.211E+03 -.730E+02 0.516E+02 0.213E+03 0.671E+01 -.463E+01 -.219E+01 -.146E-06 -.325E-04 -.308E-03 0.375E+02 0.114E+02 -.573E+01 -.442E+02 -.131E+02 0.181E+01 0.664E+01 0.169E+01 0.387E+01 0.176E-03 -.318E-03 -.238E-03 0.663E+02 -.469E+02 -.211E+03 -.730E+02 0.516E+02 0.213E+03 0.671E+01 -.463E+01 -.219E+01 -.146E-06 -.325E-04 -.308E-03 0.375E+02 0.114E+02 -.573E+01 -.442E+02 -.131E+02 0.181E+01 0.664E+01 0.169E+01 0.387E+01 0.176E-03 -.318E-03 -.238E-03 -.155E+02 0.539E+02 -.244E+03 0.171E+02 -.597E+02 0.250E+03 -.155E+01 0.584E+01 -.590E+01 0.257E-03 -.118E-03 -.303E-03 -.333E+02 0.222E+02 -.537E+01 0.396E+02 -.249E+02 0.143E+01 -.634E+01 0.269E+01 0.391E+01 -.284E-05 -.690E-03 -.970E-04 -.155E+02 0.539E+02 -.244E+03 0.171E+02 -.597E+02 0.250E+03 -.155E+01 0.584E+01 -.590E+01 0.257E-03 -.118E-03 -.303E-03 -.333E+02 0.222E+02 -.537E+01 0.396E+02 -.249E+02 0.143E+01 -.634E+01 0.269E+01 0.391E+01 -.284E-05 -.690E-03 -.970E-04 ----------------------------------------------------------------------------------------------- -.266E+01 0.494E+02 0.147E+03 0.661E-12 0.359E-12 -.439E-11 0.266E+01 -.494E+02 -.147E+03 -.641E-02 0.300E-01 0.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25954 -0.10557 15.12356 -0.027579 0.000023 0.016399 3.34569 4.84473 15.12356 -0.027579 0.000023 0.016399 6.98258 9.12894 21.22442 -0.005611 -0.008974 0.017360 3.37735 4.17864 21.22442 -0.005611 -0.008974 0.017360 3.26238 8.19234 19.01874 -0.005210 0.060095 -0.035805 3.79580 1.50556 12.62522 0.024787 -0.009473 -0.038455 6.86761 3.24205 19.01874 -0.005210 0.060095 -0.035805 0.19056 6.45586 12.62522 0.024787 -0.009473 -0.038455 0.90004 2.45641 18.77790 -0.011282 0.006550 -0.002586 6.29651 7.38138 12.29880 -0.039784 0.005113 0.000448 4.50528 7.40671 18.77790 -0.011282 0.006550 -0.002586 2.69127 2.43108 12.29880 -0.039784 0.005113 0.000448 3.36754 8.74906 20.48541 -0.004757 0.003433 -0.031914 3.89127 0.34106 11.77775 -0.003942 0.054503 0.060200 6.97278 3.79876 20.48541 -0.004757 0.003433 -0.031914 0.28603 5.29136 11.77775 -0.003942 0.054503 0.060200 3.10474 9.33222 18.14348 0.022982 -0.002545 -0.001531 3.55312 0.99542 14.09995 -0.001310 -0.023820 -0.028066 6.70997 4.38192 18.14348 0.022982 -0.002545 -0.001531 -0.05211 5.94571 14.09995 -0.001310 -0.023820 -0.028066 2.10383 7.27148 18.99021 -0.038193 -0.023931 -0.020408 5.08847 2.28720 12.69514 0.037410 -0.011399 0.004083 5.70907 2.32118 18.99021 -0.038193 -0.023931 -0.020408 1.48324 7.23750 12.69514 0.037410 -0.011399 0.004083 1.10395 0.61794 16.54805 0.025139 -0.033392 0.000231 5.40525 8.78175 14.20717 0.024223 0.010022 0.023810 4.70918 5.56824 16.54805 0.025139 -0.033392 0.000231 1.80002 3.83145 14.20717 0.024223 0.010022 0.023810 1.83275 5.23659 16.63246 0.010159 -0.066114 -0.016646 4.86333 4.60379 13.88098 0.006203 -0.026645 -0.018634 5.43799 0.28630 16.63246 0.010159 -0.066114 -0.016646 1.25810 9.55409 13.88098 0.006203 -0.026645 -0.018634 0.52125 7.70742 15.87286 0.006306 0.006124 -0.004922 6.70422 1.90478 14.61743 0.002943 0.003737 -0.000022 4.12648 2.75713 15.87286 0.006306 0.006124 -0.004922 3.09899 6.85507 14.61743 0.002943 0.003737 -0.000022 1.29222 0.58481 20.64857 -0.001471 -0.016343 0.006899 1.29646 7.88904 21.99142 -0.025033 0.001672 0.037090 4.89746 5.53510 20.64857 -0.001471 -0.016343 0.006899 4.90169 2.93875 21.99142 -0.025033 0.001672 0.037090 1.80598 5.49362 20.78979 -0.013332 0.022744 -0.011662 1.86195 2.92517 21.99275 -0.011408 0.034732 0.017189 5.41121 0.54332 20.78979 -0.013332 0.022744 -0.011662 5.46718 7.87546 21.99275 -0.011408 0.034732 0.017189 3.48123 5.11436 23.15267 -0.018105 -0.022837 0.002380 3.31293 3.34245 19.41402 0.034572 0.000994 -0.003313 7.08647 0.16407 23.15267 -0.018105 -0.022837 0.002380 6.91816 8.29274 19.41402 0.034572 0.000994 -0.003313 0.90359 1.35002 17.15650 0.016436 0.011164 0.032820 5.73347 8.25372 13.36920 0.010302 -0.010196 -0.011350 4.50882 6.30032 17.15650 0.016436 0.011164 0.032820 2.12823 3.30342 13.36920 0.010302 -0.010196 -0.011350 1.82722 0.10547 16.95655 -0.007720 0.003469 0.008216 4.71225 9.42940 13.91692 -0.011494 0.026166 -0.006026 5.43246 5.05576 16.95655 -0.007720 0.003469 0.008216 1.10701 4.47910 13.91692 -0.011494 0.026166 -0.006026 1.09921 4.63752 16.40035 0.035226 0.007627 -0.015389 5.71500 5.12784 13.91508 0.023883 0.025951 0.011069 4.70445 9.58782 16.40035 0.035226 0.007627 -0.015389 2.10976 0.17754 13.91508 0.023883 0.025951 0.011069 1.43667 6.13637 16.50167 0.008832 0.000013 0.011649 4.96107 3.84395 13.23456 -0.010788 -0.013235 -0.005908 5.04190 1.18607 16.50167 0.008832 0.000013 0.011649 1.35584 8.79424 13.23456 -0.010788 -0.013235 -0.005908 1.39887 7.91031 15.47069 -0.018553 -0.000479 -0.001666 6.09878 2.01588 13.78072 -0.009669 -0.018739 -0.001832 5.00411 2.96001 15.47069 -0.018553 -0.000479 -0.001666 2.49355 6.96618 13.78072 -0.009669 -0.018739 -0.001832 0.16141 7.02652 15.16300 0.001395 0.023689 0.000284 0.32929 2.38062 14.40918 -0.007855 -0.002469 0.014900 3.76664 2.07623 15.16300 0.001395 0.023689 0.000284 3.93453 7.33092 14.40918 -0.007855 -0.002469 0.014900 1.13345 1.17479 19.85078 0.006240 0.017432 -0.001013 1.26433 6.94751 21.67446 -0.006368 -0.006669 -0.011022 4.73869 6.12508 19.85078 0.006240 0.017432 -0.001013 4.86956 1.99722 21.67446 -0.006368 -0.006669 -0.011022 2.12348 0.07166 20.45753 -0.006582 -0.009113 -0.007483 2.14091 8.20077 21.55755 -0.022954 0.008830 0.005238 5.72871 5.02195 20.45753 -0.006582 -0.009113 -0.007483 5.74615 3.25048 21.55755 -0.022954 0.008830 0.005238 0.99477 4.95514 20.56019 0.002856 0.004801 0.008162 1.01892 3.22716 21.55881 0.026588 -0.033499 0.020648 4.60000 0.00485 20.56019 0.002856 0.004801 0.008162 4.62416 8.17746 21.55881 0.026588 -0.033499 0.020648 1.97404 6.09735 19.98153 -0.006193 0.006543 0.008913 1.86225 1.97312 21.72625 -0.001201 -0.051864 -0.026583 5.57928 1.14706 19.98153 -0.006193 0.006543 0.008913 5.46748 6.92342 21.72625 -0.001201 -0.051864 -0.026583 2.70206 5.62834 23.42580 0.007545 0.020020 0.009083 2.48450 3.12142 18.92503 -0.009341 0.013604 -0.018618 6.30730 0.67805 23.42580 0.007545 0.020020 0.009083 6.08973 8.07172 18.92503 -0.009341 0.013604 -0.018618 0.02901 -0.50073 23.84655 -0.005493 0.005333 0.009304 0.49272 7.95165 18.92285 -0.002799 0.007354 -0.005521 3.63425 4.44957 23.84655 -0.005493 0.005333 0.009304 4.09795 3.00136 18.92285 -0.002799 0.007354 -0.005521 ----------------------------------------------------------------------------------- total drift: 0.000721 0.001573 0.003164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7501810008 eV energy without entropy= -504.7501809992 energy(sigma->0) = -504.75018100 d Force = 0.5234727E-04[-0.255E-05, 0.107E-03] d Energy = 0.4584286E-04 0.650E-05 d Force = 0.6665880E+00[ 0.667E+00, 0.666E+00] d Ewald = 0.6665881E+00-0.814E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1095513E-02 (-0.3920256E-01) number of electron 319.9999990 magnetization augmentation part 24.2961020 magnetization free energy = -0.499433345963E+03 energy without entropy= -0.499433345961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7304129E-03 (-0.8204304E-03) number of electron 319.9999990 magnetization augmentation part 24.2953775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 1.1249 free energy = -0.499434076376E+03 energy without entropy= -0.499434076374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5932079E-04 (-0.1643596E-04) number of electron 319.9999990 magnetization augmentation part 24.2958621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 1.0284 2.0216 free energy = -0.499434017055E+03 energy without entropy= -0.499434017053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1712804E-05 (-0.1078748E-04) number of electron 319.9999990 magnetization augmentation part 24.2960747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 2.3090 1.0186 1.0186 free energy = -0.499434015342E+03 energy without entropy= -0.499434015340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1834400E-05 (-0.1534729E-05) number of electron 319.9999990 magnetization augmentation part 24.2960747 magnetization free energy = -0.499434017176E+03 energy without entropy= -0.499434017175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6694 2 -41.6694 3 -44.5903 4 -44.5903 5-100.1168 6 -96.0185 7-100.1168 8 -96.0185 9 -79.8908 10 -75.6710 11 -79.8908 12 -75.6710 13 -80.2170 14 -75.2989 15 -80.2170 16 -75.2989 17 -79.4496 18 -76.1710 19 -79.4496 20 -76.1710 21 -79.7906 22 -75.9188 23 -79.7906 24 -75.9188 25 -78.5877 26 -77.1041 27 -78.5877 28 -77.1041 29 -78.3708 30 -76.6836 31 -78.3708 32 -76.6836 33 -77.5426 34 -77.2678 35 -77.5426 36 -77.2678 37 -80.7665 38 -80.7402 39 -80.7665 40 -80.7402 41 -80.6981 42 -80.5639 43 -80.6981 44 -80.5639 45 -81.6448 46 -79.9111 47 -81.6448 48 -79.9111 49 -42.5139 50 -39.4089 51 -42.5139 52 -39.4089 53 -42.3918 54 -40.5202 55 -42.3918 56 -40.5202 57 -42.3084 58 -39.8817 59 -42.3084 60 -39.8817 61 -41.7260 62 -39.7816 63 -41.7260 64 -39.7816 65 -41.3668 66 -39.7117 67 -41.3668 68 -39.7117 69 -39.9817 70 -40.9722 71 -39.9817 72 -40.9722 73 -43.7899 74 -44.1933 75 -43.7899 76 -44.1933 77 -44.1510 78 -44.1155 79 -44.1510 80 -44.1155 81 -44.0376 82 -44.0741 83 -44.0376 84 -44.0741 85 -43.4430 86 -44.0827 87 -43.4430 88 -44.0827 89 -45.5064 90 -43.2829 91 -45.5064 92 -43.2829 93 -45.4627 94 -43.2687 95 -45.4627 96 -43.2687 E-fermi : -1.7135 XC(G=0): -4.2513 alpha+bet : -3.1374 Fermi energy: -1.7135399157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5679 2.00000 2 -28.5501 2.00000 3 -26.3575 2.00000 4 -26.3480 2.00000 5 -25.7267 2.00000 6 -25.6304 2.00000 7 -25.5289 2.00000 8 -25.4442 2.00000 9 -25.4315 2.00000 10 -25.2002 2.00000 11 -25.0744 2.00000 12 -25.0276 2.00000 13 -24.6497 2.00000 14 -24.6384 2.00000 15 -24.4321 2.00000 16 -24.4203 2.00000 17 -24.4100 2.00000 18 -24.3955 2.00000 19 -24.3508 2.00000 20 -24.3456 2.00000 21 -24.1804 2.00000 22 -24.0724 2.00000 23 -23.3449 2.00000 24 -23.3244 2.00000 25 -23.1020 2.00000 26 -23.1016 2.00000 27 -22.1528 2.00000 28 -22.1524 2.00000 29 -21.8164 2.00000 30 -21.8079 2.00000 31 -21.6296 2.00000 32 -21.5504 2.00000 33 -21.3371 2.00000 34 -21.2265 2.00000 35 -20.3702 2.00000 36 -20.3127 2.00000 37 -20.2695 2.00000 38 -20.2393 2.00000 39 -20.1045 2.00000 40 -20.0305 2.00000 41 -14.8835 2.00000 42 -14.4890 2.00000 43 -14.2017 2.00000 44 -14.1776 2.00000 45 -13.8854 2.00000 46 -13.7548 2.00000 47 -13.4937 2.00000 48 -13.1509 2.00000 49 -12.9732 2.00000 50 -12.8874 2.00000 51 -12.8796 2.00000 52 -12.8309 2.00000 53 -12.6021 2.00000 54 -12.5749 2.00000 55 -12.0938 2.00000 56 -11.8797 2.00000 57 -11.7838 2.00000 58 -11.6518 2.00000 59 -11.5948 2.00000 60 -11.3343 2.00000 61 -11.2806 2.00000 62 -11.2411 2.00000 63 -11.0093 2.00000 64 -10.8271 2.00000 65 -10.8026 2.00000 66 -10.7647 2.00000 67 -10.6878 2.00000 68 -10.6820 2.00000 69 -10.6177 2.00000 70 -10.4877 2.00000 71 -10.4355 2.00000 72 -10.2322 2.00000 73 -10.1585 2.00000 74 -10.0548 2.00000 75 -10.0390 2.00000 76 -10.0136 2.00000 77 -9.9834 2.00000 78 -9.7863 2.00000 79 -9.7642 2.00000 80 -9.7636 2.00000 81 -9.7391 2.00000 82 -9.6290 2.00000 83 -9.6124 2.00000 84 -9.4934 2.00000 85 -9.1753 2.00000 86 -8.9015 2.00000 87 -8.7263 2.00000 88 -8.7244 2.00000 89 -8.5165 2.00000 90 -8.5099 2.00000 91 -8.5070 2.00000 92 -8.3743 2.00000 93 -8.3725 2.00000 94 -8.3482 2.00000 95 -8.2215 2.00000 96 -8.1489 2.00000 97 -8.1007 2.00000 98 -8.0595 2.00000 99 -7.9937 2.00000 100 -7.9859 2.00000 101 -7.9178 2.00000 102 -7.9142 2.00000 103 -7.8981 2.00000 104 -7.8608 2.00000 105 -7.8237 2.00000 106 -7.7967 2.00000 107 -7.7731 2.00000 108 -7.7549 2.00000 109 -7.7435 2.00000 110 -7.5293 2.00000 111 -7.5188 2.00000 112 -7.4706 2.00000 113 -7.4496 2.00000 114 -7.3199 2.00000 115 -7.1245 2.00000 116 -6.9348 2.00000 117 -6.8102 2.00000 118 -6.7709 2.00000 119 -6.7683 2.00000 120 -6.7247 2.00000 121 -6.7191 2.00000 122 -6.6979 2.00000 123 -6.4833 2.00000 124 -6.4779 2.00000 125 -6.3610 2.00000 126 -6.3356 2.00000 127 -6.2648 2.00000 128 -6.2565 2.00000 129 -6.2123 2.00000 130 -6.0621 2.00000 131 -6.0524 2.00000 132 -6.0094 2.00000 133 -5.4190 2.00000 134 -5.3251 2.00000 135 -5.3079 2.00000 136 -5.2020 2.00000 137 -5.0141 2.00000 138 -4.9561 2.00000 139 -4.8306 2.00000 140 -4.7525 2.00000 141 -4.5024 2.00000 142 -4.4921 2.00000 143 -4.4170 2.00000 144 -4.2780 2.00000 145 -4.2703 2.00000 146 -4.1468 2.00000 147 -3.9255 2.00000 148 -3.8988 2.00000 149 -3.8066 2.00000 150 -3.7890 2.00000 151 -3.6931 2.00000 152 -3.6728 2.00000 153 -3.5815 2.00000 154 -3.4416 2.00000 155 -2.4455 2.00000 156 -2.3858 2.00000 157 -2.2452 2.00000 158 -2.1431 2.00000 159 -1.9372 2.00000 160 -1.9140 2.00000 161 -1.5170 0.00000 162 -0.3194 0.00000 163 -0.0115 0.00000 164 0.3646 0.00000 165 1.0660 0.00000 166 1.2279 0.00000 167 1.4661 0.00000 168 1.8442 0.00000 169 1.9480 0.00000 170 1.9718 0.00000 171 1.9763 0.00000 172 2.1874 0.00000 173 2.4392 0.00000 174 2.5205 0.00000 175 2.6645 0.00000 176 2.7352 0.00000 177 2.8274 0.00000 178 2.9326 0.00000 179 2.9633 0.00000 180 2.9756 0.00000 181 3.0009 0.00000 182 3.1456 0.00000 183 3.1588 0.00000 184 3.2515 0.00000 185 3.3228 0.00000 186 3.4744 0.00000 187 3.5496 0.00000 188 3.7302 0.00000 189 3.7385 0.00000 190 3.7673 0.00000 191 3.7863 0.00000 192 3.9334 0.00000 193 4.1125 0.00000 194 4.1293 0.00000 195 4.1430 0.00000 196 4.2030 0.00000 197 4.2882 0.00000 198 4.4410 0.00000 199 4.4722 0.00000 200 4.6481 0.00000 201 4.7057 0.00000 202 4.8647 0.00000 203 4.9651 0.00000 204 5.0096 0.00000 205 5.1821 0.00000 206 5.2263 0.00000 207 5.2772 0.00000 208 5.2900 0.00000 209 5.3073 0.00000 210 5.3243 0.00000 211 5.4526 0.00000 212 5.4936 0.00000 213 5.5259 0.00000 214 5.5822 0.00000 215 5.6353 0.00000 216 5.6469 0.00000 217 5.7505 0.00000 218 5.7715 0.00000 219 5.8155 0.00000 220 5.8737 0.00000 221 5.8985 0.00000 222 5.9473 0.00000 223 5.9539 0.00000 224 6.0599 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5613 2.00000 2 -28.5523 2.00000 3 -26.3547 2.00000 4 -26.3499 2.00000 5 -25.7083 2.00000 6 -25.6625 2.00000 7 -25.5031 2.00000 8 -25.4632 2.00000 9 -25.3864 2.00000 10 -25.2714 2.00000 11 -25.0670 2.00000 12 -25.0450 2.00000 13 -24.7037 2.00000 14 -24.6894 2.00000 15 -24.4677 2.00000 16 -24.4527 2.00000 17 -24.4256 2.00000 18 -24.4146 2.00000 19 -24.2416 2.00000 20 -24.2046 2.00000 21 -24.1577 2.00000 22 -24.0747 2.00000 23 -23.3402 2.00000 24 -23.3298 2.00000 25 -23.1026 2.00000 26 -23.1024 2.00000 27 -22.1493 2.00000 28 -22.1487 2.00000 29 -21.8478 2.00000 30 -21.8470 2.00000 31 -21.5841 2.00000 32 -21.5439 2.00000 33 -21.2992 2.00000 34 -21.2475 2.00000 35 -20.3504 2.00000 36 -20.3178 2.00000 37 -20.2769 2.00000 38 -20.2654 2.00000 39 -20.0795 2.00000 40 -20.0429 2.00000 41 -14.8629 2.00000 42 -14.6891 2.00000 43 -14.1961 2.00000 44 -14.1836 2.00000 45 -13.8887 2.00000 46 -13.8076 2.00000 47 -13.3493 2.00000 48 -13.3074 2.00000 49 -13.1220 2.00000 50 -13.0429 2.00000 51 -12.7897 2.00000 52 -12.7650 2.00000 53 -12.5791 2.00000 54 -12.5136 2.00000 55 -12.0039 2.00000 56 -11.9478 2.00000 57 -11.6071 2.00000 58 -11.5251 2.00000 59 -11.5048 2.00000 60 -11.3036 2.00000 61 -11.2409 2.00000 62 -11.2307 2.00000 63 -10.9759 2.00000 64 -10.8420 2.00000 65 -10.8285 2.00000 66 -10.7718 2.00000 67 -10.7138 2.00000 68 -10.6587 2.00000 69 -10.6005 2.00000 70 -10.5084 2.00000 71 -10.3050 2.00000 72 -10.2262 2.00000 73 -10.1083 2.00000 74 -10.0626 2.00000 75 -10.0306 2.00000 76 -10.0007 2.00000 77 -9.9758 2.00000 78 -9.9738 2.00000 79 -9.7801 2.00000 80 -9.7615 2.00000 81 -9.7003 2.00000 82 -9.5959 2.00000 83 -9.5690 2.00000 84 -9.4660 2.00000 85 -9.1232 2.00000 86 -8.8977 2.00000 87 -8.8254 2.00000 88 -8.7422 2.00000 89 -8.5874 2.00000 90 -8.5692 2.00000 91 -8.4009 2.00000 92 -8.3784 2.00000 93 -8.3432 2.00000 94 -8.3063 2.00000 95 -8.2263 2.00000 96 -8.1374 2.00000 97 -8.0929 2.00000 98 -8.0876 2.00000 99 -8.0559 2.00000 100 -8.0506 2.00000 101 -8.0244 2.00000 102 -7.9834 2.00000 103 -7.9448 2.00000 104 -7.8401 2.00000 105 -7.8334 2.00000 106 -7.7896 2.00000 107 -7.7278 2.00000 108 -7.7087 2.00000 109 -7.6617 2.00000 110 -7.5232 2.00000 111 -7.4981 2.00000 112 -7.4912 2.00000 113 -7.4583 2.00000 114 -7.4473 2.00000 115 -7.0726 2.00000 116 -7.0312 2.00000 117 -6.8351 2.00000 118 -6.8207 2.00000 119 -6.7461 2.00000 120 -6.7289 2.00000 121 -6.6792 2.00000 122 -6.6238 2.00000 123 -6.4323 2.00000 124 -6.4094 2.00000 125 -6.3621 2.00000 126 -6.3562 2.00000 127 -6.2907 2.00000 128 -6.2387 2.00000 129 -6.2133 2.00000 130 -6.1771 2.00000 131 -6.1236 2.00000 132 -6.1000 2.00000 133 -5.4003 2.00000 134 -5.3594 2.00000 135 -5.3046 2.00000 136 -5.2203 2.00000 137 -4.9928 2.00000 138 -4.9579 2.00000 139 -4.8160 2.00000 140 -4.7833 2.00000 141 -4.5024 2.00000 142 -4.4910 2.00000 143 -4.3639 2.00000 144 -4.3091 2.00000 145 -4.2737 2.00000 146 -4.2233 2.00000 147 -3.9413 2.00000 148 -3.9335 2.00000 149 -3.7745 2.00000 150 -3.7631 2.00000 151 -3.6949 2.00000 152 -3.6941 2.00000 153 -3.5359 2.00000 154 -3.4667 2.00000 155 -2.4166 2.00000 156 -2.3887 2.00000 157 -2.2164 2.00000 158 -2.1658 2.00000 159 -1.9382 2.00000 160 -1.9273 2.00000 161 -1.1657 0.00000 162 -0.4443 0.00000 163 0.3321 0.00000 164 0.3825 0.00000 165 0.7924 0.00000 166 1.1257 0.00000 167 1.5622 0.00000 168 1.5815 0.00000 169 1.7442 0.00000 170 1.8563 0.00000 171 2.1854 0.00000 172 2.3215 0.00000 173 2.4331 0.00000 174 2.4605 0.00000 175 2.5827 0.00000 176 2.7008 0.00000 177 2.7534 0.00000 178 2.9042 0.00000 179 3.0221 0.00000 180 3.0616 0.00000 181 3.1230 0.00000 182 3.1282 0.00000 183 3.2749 0.00000 184 3.3284 0.00000 185 3.3584 0.00000 186 3.4615 0.00000 187 3.4969 0.00000 188 3.7193 0.00000 189 3.7241 0.00000 190 3.8224 0.00000 191 3.8814 0.00000 192 4.0393 0.00000 193 4.1446 0.00000 194 4.1843 0.00000 195 4.2526 0.00000 196 4.3461 0.00000 197 4.4819 0.00000 198 4.5066 0.00000 199 4.5896 0.00000 200 4.6347 0.00000 201 4.7786 0.00000 202 4.8008 0.00000 203 4.8911 0.00000 204 4.9635 0.00000 205 4.9997 0.00000 206 5.1115 0.00000 207 5.1301 0.00000 208 5.1926 0.00000 209 5.2918 0.00000 210 5.4086 0.00000 211 5.4108 0.00000 212 5.5103 0.00000 213 5.5154 0.00000 214 5.5387 0.00000 215 5.6332 0.00000 216 5.6377 0.00000 217 5.7559 0.00000 218 5.7862 0.00000 219 5.8087 0.00000 220 5.8380 0.00000 221 5.9164 0.00000 222 5.9209 0.00000 223 6.0222 0.00000 224 6.0237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5590 2.00000 2 -28.5590 2.00000 3 -26.3527 2.00000 4 -26.3527 2.00000 5 -25.6737 2.00000 6 -25.6737 2.00000 7 -25.5455 2.00000 8 -25.5455 2.00000 9 -25.2308 2.00000 10 -25.2308 2.00000 11 -25.0879 2.00000 12 -25.0879 2.00000 13 -24.6419 2.00000 14 -24.6419 2.00000 15 -24.4211 2.00000 16 -24.4211 2.00000 17 -24.4074 2.00000 18 -24.4074 2.00000 19 -24.3495 2.00000 20 -24.3495 2.00000 21 -24.1215 2.00000 22 -24.1215 2.00000 23 -23.3350 2.00000 24 -23.3350 2.00000 25 -23.1020 2.00000 26 -23.1020 2.00000 27 -22.1526 2.00000 28 -22.1526 2.00000 29 -21.8137 2.00000 30 -21.8137 2.00000 31 -21.5874 2.00000 32 -21.5874 2.00000 33 -21.2859 2.00000 34 -21.2859 2.00000 35 -20.3377 2.00000 36 -20.3377 2.00000 37 -20.2538 2.00000 38 -20.2538 2.00000 39 -20.0685 2.00000 40 -20.0685 2.00000 41 -14.7374 2.00000 42 -14.7374 2.00000 43 -14.1903 2.00000 44 -14.1903 2.00000 45 -13.6485 2.00000 46 -13.6485 2.00000 47 -13.4583 2.00000 48 -13.4583 2.00000 49 -12.9203 2.00000 50 -12.9203 2.00000 51 -12.8677 2.00000 52 -12.8677 2.00000 53 -12.6281 2.00000 54 -12.6281 2.00000 55 -11.9379 2.00000 56 -11.9379 2.00000 57 -11.6507 2.00000 58 -11.6507 2.00000 59 -11.5094 2.00000 60 -11.5094 2.00000 61 -11.2753 2.00000 62 -11.2753 2.00000 63 -10.9004 2.00000 64 -10.9004 2.00000 65 -10.7803 2.00000 66 -10.7803 2.00000 67 -10.7388 2.00000 68 -10.7388 2.00000 69 -10.5973 2.00000 70 -10.5973 2.00000 71 -10.2979 2.00000 72 -10.2979 2.00000 73 -10.0854 2.00000 74 -10.0854 2.00000 75 -10.0267 2.00000 76 -10.0267 2.00000 77 -9.8454 2.00000 78 -9.8454 2.00000 79 -9.7396 2.00000 80 -9.7396 2.00000 81 -9.7165 2.00000 82 -9.7165 2.00000 83 -9.5835 2.00000 84 -9.5835 2.00000 85 -8.9905 2.00000 86 -8.9905 2.00000 87 -8.7249 2.00000 88 -8.7249 2.00000 89 -8.5292 2.00000 90 -8.5292 2.00000 91 -8.4653 2.00000 92 -8.4653 2.00000 93 -8.3520 2.00000 94 -8.3520 2.00000 95 -8.1696 2.00000 96 -8.1696 2.00000 97 -8.0818 2.00000 98 -8.0818 2.00000 99 -8.0343 2.00000 100 -8.0343 2.00000 101 -7.9590 2.00000 102 -7.9590 2.00000 103 -7.8567 2.00000 104 -7.8567 2.00000 105 -7.7738 2.00000 106 -7.7738 2.00000 107 -7.7466 2.00000 108 -7.7466 2.00000 109 -7.5605 2.00000 110 -7.5605 2.00000 111 -7.4834 2.00000 112 -7.4834 2.00000 113 -7.4487 2.00000 114 -7.4487 2.00000 115 -7.0823 2.00000 116 -7.0823 2.00000 117 -6.8659 2.00000 118 -6.8659 2.00000 119 -6.7278 2.00000 120 -6.7278 2.00000 121 -6.6824 2.00000 122 -6.6824 2.00000 123 -6.4306 2.00000 124 -6.4306 2.00000 125 -6.3366 2.00000 126 -6.3366 2.00000 127 -6.2415 2.00000 128 -6.2415 2.00000 129 -6.1627 2.00000 130 -6.1627 2.00000 131 -6.0423 2.00000 132 -6.0423 2.00000 133 -5.3497 2.00000 134 -5.3497 2.00000 135 -5.2425 2.00000 136 -5.2425 2.00000 137 -5.0000 2.00000 138 -5.0000 2.00000 139 -4.7888 2.00000 140 -4.7888 2.00000 141 -4.4841 2.00000 142 -4.4841 2.00000 143 -4.3212 2.00000 144 -4.3212 2.00000 145 -4.2572 2.00000 146 -4.2572 2.00000 147 -3.9295 2.00000 148 -3.9295 2.00000 149 -3.7671 2.00000 150 -3.7671 2.00000 151 -3.7124 2.00000 152 -3.7124 2.00000 153 -3.5036 2.00000 154 -3.5036 2.00000 155 -2.4077 2.00000 156 -2.4077 2.00000 157 -2.1936 2.00000 158 -2.1936 2.00000 159 -1.9313 2.00000 160 -1.9313 2.00000 161 -1.0975 0.00000 162 -1.0975 0.00000 163 0.4050 0.00000 164 0.4050 0.00000 165 1.2244 0.00000 166 1.2244 0.00000 167 1.5851 0.00000 168 1.5851 0.00000 169 1.8651 0.00000 170 1.8651 0.00000 171 2.1200 0.00000 172 2.1200 0.00000 173 2.4417 0.00000 174 2.4417 0.00000 175 2.6288 0.00000 176 2.6288 0.00000 177 2.8774 0.00000 178 2.8774 0.00000 179 3.0096 0.00000 180 3.0096 0.00000 181 3.0889 0.00000 182 3.0889 0.00000 183 3.2121 0.00000 184 3.2121 0.00000 185 3.3903 0.00000 186 3.3903 0.00000 187 3.5721 0.00000 188 3.5721 0.00000 189 3.7567 0.00000 190 3.7567 0.00000 191 3.9289 0.00000 192 3.9289 0.00000 193 4.2634 0.00000 194 4.2634 0.00000 195 4.4016 0.00000 196 4.4016 0.00000 197 4.4917 0.00000 198 4.4917 0.00000 199 4.5849 0.00000 200 4.5849 0.00000 201 4.7682 0.00000 202 4.7682 0.00000 203 4.9458 0.00000 204 4.9458 0.00000 205 4.9893 0.00000 206 4.9893 0.00000 207 5.1577 0.00000 208 5.1577 0.00000 209 5.1805 0.00000 210 5.1805 0.00000 211 5.4103 0.00000 212 5.4103 0.00000 213 5.5429 0.00000 214 5.5429 0.00000 215 5.5961 0.00000 216 5.5961 0.00000 217 5.6704 0.00000 218 5.6704 0.00000 219 5.8001 0.00000 220 5.8001 0.00000 221 5.8927 0.00000 222 5.8927 0.00000 223 5.9361 0.00000 224 5.9361 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5569 2.00000 2 -28.5567 2.00000 3 -26.3534 2.00000 4 -26.3510 2.00000 5 -25.6675 2.00000 6 -25.6537 2.00000 7 -25.5707 2.00000 8 -25.5623 2.00000 9 -25.2255 2.00000 10 -25.2119 2.00000 11 -25.1056 2.00000 12 -25.1039 2.00000 13 -24.7068 2.00000 14 -24.7060 2.00000 15 -24.4641 2.00000 16 -24.4514 2.00000 17 -24.4205 2.00000 18 -24.4196 2.00000 19 -24.2283 2.00000 20 -24.2245 2.00000 21 -24.1115 2.00000 22 -24.1056 2.00000 23 -23.3412 2.00000 24 -23.3285 2.00000 25 -23.1037 2.00000 26 -23.1020 2.00000 27 -22.1514 2.00000 28 -22.1469 2.00000 29 -21.8570 2.00000 30 -21.8438 2.00000 31 -21.5691 2.00000 32 -21.5441 2.00000 33 -21.3025 2.00000 34 -21.2529 2.00000 35 -20.3503 2.00000 36 -20.3206 2.00000 37 -20.2709 2.00000 38 -20.2687 2.00000 39 -20.0856 2.00000 40 -20.0365 2.00000 41 -14.8258 2.00000 42 -14.7590 2.00000 43 -14.2002 2.00000 44 -14.1809 2.00000 45 -13.7741 2.00000 46 -13.7367 2.00000 47 -13.4377 2.00000 48 -13.3908 2.00000 49 -13.1177 2.00000 50 -13.0758 2.00000 51 -12.8246 2.00000 52 -12.7414 2.00000 53 -12.5617 2.00000 54 -12.5537 2.00000 55 -11.8863 2.00000 56 -11.7968 2.00000 57 -11.6986 2.00000 58 -11.6523 2.00000 59 -11.4588 2.00000 60 -11.3208 2.00000 61 -11.3135 2.00000 62 -11.1294 2.00000 63 -10.9909 2.00000 64 -10.8704 2.00000 65 -10.8031 2.00000 66 -10.7923 2.00000 67 -10.7299 2.00000 68 -10.6745 2.00000 69 -10.6283 2.00000 70 -10.4717 2.00000 71 -10.2476 2.00000 72 -10.2378 2.00000 73 -10.0857 2.00000 74 -10.0714 2.00000 75 -10.0299 2.00000 76 -9.9957 2.00000 77 -9.9822 2.00000 78 -9.9404 2.00000 79 -9.7497 2.00000 80 -9.6943 2.00000 81 -9.6892 2.00000 82 -9.6866 2.00000 83 -9.5677 2.00000 84 -9.5361 2.00000 85 -9.0642 2.00000 86 -9.0182 2.00000 87 -8.7882 2.00000 88 -8.7626 2.00000 89 -8.6346 2.00000 90 -8.5707 2.00000 91 -8.4119 2.00000 92 -8.3863 2.00000 93 -8.3137 2.00000 94 -8.3080 2.00000 95 -8.1908 2.00000 96 -8.1790 2.00000 97 -8.1231 2.00000 98 -8.1065 2.00000 99 -8.0503 2.00000 100 -8.0375 2.00000 101 -7.9923 2.00000 102 -7.9894 2.00000 103 -7.8937 2.00000 104 -7.8754 2.00000 105 -7.7930 2.00000 106 -7.7552 2.00000 107 -7.6774 2.00000 108 -7.6719 2.00000 109 -7.5743 2.00000 110 -7.5634 2.00000 111 -7.5504 2.00000 112 -7.4649 2.00000 113 -7.4494 2.00000 114 -7.4091 2.00000 115 -7.1750 2.00000 116 -7.0311 2.00000 117 -6.9723 2.00000 118 -6.7733 2.00000 119 -6.7497 2.00000 120 -6.7093 2.00000 121 -6.6673 2.00000 122 -6.6645 2.00000 123 -6.4503 2.00000 124 -6.4183 2.00000 125 -6.3831 2.00000 126 -6.2801 2.00000 127 -6.2767 2.00000 128 -6.2507 2.00000 129 -6.2148 2.00000 130 -6.1791 2.00000 131 -6.1136 2.00000 132 -6.1018 2.00000 133 -5.4142 2.00000 134 -5.3418 2.00000 135 -5.3050 2.00000 136 -5.1931 2.00000 137 -5.0069 2.00000 138 -4.9262 2.00000 139 -4.8236 2.00000 140 -4.8230 2.00000 141 -4.5368 2.00000 142 -4.4201 2.00000 143 -4.3777 2.00000 144 -4.3275 2.00000 145 -4.2558 2.00000 146 -4.2285 2.00000 147 -3.9413 2.00000 148 -3.9279 2.00000 149 -3.8238 2.00000 150 -3.7296 2.00000 151 -3.7069 2.00000 152 -3.7035 2.00000 153 -3.5139 2.00000 154 -3.4661 2.00000 155 -2.4244 2.00000 156 -2.3904 2.00000 157 -2.2258 2.00000 158 -2.1504 2.00000 159 -1.9400 2.00000 160 -1.9215 2.00000 161 -0.9007 0.00000 162 -0.7455 0.00000 163 0.2031 0.00000 164 0.3088 0.00000 165 0.9040 0.00000 166 1.0747 0.00000 167 1.5614 0.00000 168 1.6678 0.00000 169 2.0414 0.00000 170 2.0674 0.00000 171 2.0889 0.00000 172 2.2625 0.00000 173 2.4735 0.00000 174 2.5242 0.00000 175 2.5997 0.00000 176 2.6617 0.00000 177 2.8363 0.00000 178 2.8709 0.00000 179 2.9665 0.00000 180 3.0985 0.00000 181 3.1249 0.00000 182 3.1362 0.00000 183 3.2198 0.00000 184 3.2387 0.00000 185 3.3240 0.00000 186 3.3831 0.00000 187 3.6089 0.00000 188 3.6180 0.00000 189 3.6830 0.00000 190 3.7319 0.00000 191 3.8451 0.00000 192 3.8814 0.00000 193 4.1609 0.00000 194 4.1664 0.00000 195 4.3182 0.00000 196 4.3888 0.00000 197 4.4508 0.00000 198 4.4720 0.00000 199 4.6471 0.00000 200 4.6769 0.00000 201 4.7934 0.00000 202 4.8145 0.00000 203 4.8466 0.00000 204 4.9621 0.00000 205 5.0034 0.00000 206 5.0102 0.00000 207 5.0502 0.00000 208 5.2058 0.00000 209 5.2609 0.00000 210 5.3474 0.00000 211 5.3890 0.00000 212 5.4988 0.00000 213 5.5738 0.00000 214 5.5977 0.00000 215 5.6446 0.00000 216 5.6507 0.00000 217 5.6793 0.00000 218 5.7277 0.00000 219 5.7710 0.00000 220 5.8179 0.00000 221 5.8813 0.00000 222 5.8909 0.00000 223 5.9343 0.00000 224 6.0134 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.977 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.017 -0.045 0.016 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.016 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.007 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289222 Edisp (eV): -5.31767 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78664.85518 79003.76897-85560.80986 -380.20018 355.74030 315.53762 Hartree 83411.10009 83729.96467-77779.40328 -192.85506 180.59787 186.11134 E(xc) -1470.65660 -1470.27003 -1473.98590 -0.89841 0.87009 0.86006 Local ************************158970.85713 538.21440 -505.14496 -477.00694 n-local -842.97696 -835.67560 -856.97505 -3.15664 0.74621 1.05574 augment 206.61032 209.15392 220.25723 2.22793 -2.03667 -1.49841 Kinetic 6060.62186 6084.48054 6270.52368 37.14700 -30.72127 -26.12037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72107 -6.41835 -5.80674 0.06045 -0.19209 0.02733 ------------------------------------------------------------------------------------- Total 3.34629 1.55691 -2.60414 0.53948 -0.14051 -1.03362 in kB 2.88853 1.34393 -2.24790 0.46568 -0.12129 -0.89222 external pressure = 0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.419E+01 0.297E+01 0.145E+03 -.361E+01 -.237E+01 -.146E+03 -.597E+00 -.623E+00 0.154E+01 -.112E-03 -.243E-03 0.996E-03 0.419E+01 0.297E+01 0.145E+03 -.361E+01 -.237E+01 -.146E+03 -.597E+00 -.623E+00 0.154E+01 -.112E-03 -.243E-03 0.996E-03 -.613E+00 0.914E+00 -.278E+03 0.349E+00 -.150E+01 0.277E+03 0.263E+00 0.596E+00 0.109E+01 0.154E-03 -.143E-03 -.293E-03 -.613E+00 0.914E+00 -.278E+03 0.349E+00 -.150E+01 0.277E+03 0.263E+00 0.596E+00 0.109E+01 0.154E-03 -.143E-03 -.293E-03 -.108E+02 -.808E+01 -.288E+03 0.921E+01 0.954E+01 0.282E+03 0.154E+01 -.147E+01 0.591E+01 -.577E-04 0.768E-03 -.473E-03 0.467E+01 0.411E+01 0.991E+03 -.588E+01 -.686E+01 -.997E+03 0.123E+01 0.280E+01 0.610E+01 -.811E-03 -.503E-03 0.118E-02 -.108E+02 -.808E+01 -.288E+03 0.921E+01 0.954E+01 0.282E+03 0.154E+01 -.147E+01 0.591E+01 -.577E-04 0.768E-03 -.473E-03 0.467E+01 0.411E+01 0.991E+03 -.588E+01 -.686E+01 -.997E+03 0.123E+01 0.280E+01 0.610E+01 -.811E-03 -.503E-03 0.118E-02 -.187E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.472E-03 0.102E-02 -.234E-04 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 0.182E-02 -.251E-02 0.214E-02 -.187E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.472E-03 0.102E-02 -.234E-04 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 0.182E-02 -.251E-02 0.214E-02 -.168E+02 -.911E+02 -.856E+03 0.189E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 -.160E-03 0.717E-03 -.185E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 -.625E-03 0.524E-02 0.463E-02 -.168E+02 -.911E+02 -.856E+03 0.189E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 -.160E-03 0.717E-03 -.185E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 -.625E-03 0.524E-02 0.463E-02 0.120E+02 -.202E+03 0.363E+02 -.154E+02 0.243E+03 -.672E+02 0.344E+01 -.407E+02 0.309E+02 0.224E-02 0.265E-03 0.118E-02 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.152E-03 0.190E-02 -.750E-03 0.120E+02 -.202E+03 0.363E+02 -.154E+02 0.243E+03 -.672E+02 0.344E+01 -.407E+02 0.309E+02 0.224E-02 0.265E-03 0.118E-02 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.152E-03 0.190E-02 -.750E-03 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.737E+01 -.277E-02 -.668E-03 -.263E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.726E+01 -.335E-02 -.233E-02 0.792E-03 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.737E+01 -.277E-02 -.668E-03 -.263E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.726E+01 -.335E-02 -.233E-02 0.792E-03 -.662E+01 -.138E+02 0.196E+03 -.811E+01 0.801E+01 -.231E+03 0.147E+02 0.584E+01 0.353E+02 0.266E-02 -.398E-02 0.494E-02 0.151E+02 0.272E+02 0.590E+03 -.594E+01 -.385E+02 -.563E+03 -.919E+01 0.113E+02 -.268E+02 0.317E-02 -.187E-02 0.297E-02 -.662E+01 -.138E+02 0.196E+03 -.811E+01 0.801E+01 -.231E+03 0.147E+02 0.584E+01 0.353E+02 0.266E-02 -.398E-02 0.494E-02 0.151E+02 0.272E+02 0.590E+03 -.594E+01 -.385E+02 -.563E+03 -.919E+01 0.113E+02 -.268E+02 0.317E-02 -.187E-02 0.297E-02 -.397E+02 0.419E+02 0.948E+02 0.766E+02 -.492E+02 -.774E+02 -.368E+02 0.733E+01 -.174E+02 -.332E-03 -.665E-02 0.745E-03 0.453E+02 -.542E+02 0.732E+03 -.683E+02 0.612E+02 -.720E+03 0.230E+02 -.709E+01 -.117E+02 0.134E-03 -.170E-02 0.348E-02 -.397E+02 0.419E+02 0.948E+02 0.766E+02 -.492E+02 -.774E+02 -.368E+02 0.733E+01 -.174E+02 -.332E-03 -.665E-02 0.745E-03 0.453E+02 -.542E+02 0.732E+03 -.683E+02 0.612E+02 -.720E+03 0.230E+02 -.709E+01 -.117E+02 0.134E-03 -.170E-02 0.348E-02 0.563E+02 -.330E+02 0.168E+03 -.767E+02 0.414E+02 -.137E+03 0.204E+02 -.834E+01 -.313E+02 -.257E-02 -.148E-02 0.386E-03 -.562E+02 -.886E+01 0.523E+03 0.427E+02 -.391E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.157E-02 -.137E-02 0.400E-02 0.563E+02 -.330E+02 0.168E+03 -.767E+02 0.414E+02 -.137E+03 0.204E+02 -.834E+01 -.313E+02 -.257E-02 -.148E-02 0.386E-03 -.562E+02 -.886E+01 0.523E+03 0.427E+02 -.391E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.157E-02 -.137E-02 0.400E-02 0.358E+01 -.752E+01 -.751E+03 -.217E+02 0.882E+01 0.779E+03 0.181E+02 -.127E+01 -.281E+02 0.174E-02 -.449E-02 0.217E-03 0.328E+02 0.716E+01 -.108E+04 -.534E+02 0.967E+01 0.111E+04 0.206E+02 -.168E+02 -.273E+02 -.469E-02 -.193E-02 0.404E-02 0.358E+01 -.752E+01 -.751E+03 -.217E+02 0.882E+01 0.779E+03 0.181E+02 -.127E+01 -.281E+02 0.174E-02 -.449E-02 0.217E-03 0.328E+02 0.716E+01 -.108E+04 -.534E+02 0.967E+01 0.111E+04 0.206E+02 -.168E+02 -.273E+02 -.469E-02 -.193E-02 0.404E-02 0.230E+01 0.817E+00 -.787E+03 0.142E+02 0.161E+01 0.814E+03 -.166E+02 -.240E+01 -.267E+02 0.116E-02 0.479E-02 -.243E-02 -.329E+02 0.111E+02 -.108E+04 0.548E+02 0.699E+01 0.111E+04 -.219E+02 -.181E+02 -.266E+02 -.297E-02 0.107E-02 -.368E-02 0.230E+01 0.817E+00 -.787E+03 0.142E+02 0.161E+01 0.814E+03 -.166E+02 -.240E+01 -.267E+02 0.116E-02 0.479E-02 -.243E-02 -.329E+02 0.111E+02 -.108E+04 0.548E+02 0.699E+01 0.111E+04 -.219E+02 -.181E+02 -.266E+02 -.297E-02 0.107E-02 -.368E-02 -.326E+02 -.376E+02 -.110E+04 0.589E+02 0.467E+02 0.107E+04 -.263E+02 -.911E+01 0.325E+02 -.566E-03 -.180E-02 0.190E-02 0.421E+01 -.107E+02 -.394E+03 -.297E+01 0.263E+02 0.418E+03 -.123E+01 -.156E+02 -.243E+02 0.284E-02 0.174E-02 0.176E-03 -.326E+02 -.376E+02 -.110E+04 0.589E+02 0.467E+02 0.107E+04 -.263E+02 -.911E+01 0.325E+02 -.566E-03 -.180E-02 0.190E-02 0.421E+01 -.107E+02 -.394E+03 -.297E+01 0.263E+02 0.418E+03 -.123E+01 -.156E+02 -.243E+02 0.284E-02 0.174E-02 0.176E-03 0.106E+02 -.530E+02 -.241E+02 -.124E+02 0.594E+02 0.292E+02 0.183E+01 -.637E+01 -.507E+01 0.952E-04 0.116E-03 0.499E-03 0.960E+00 0.118E+02 0.174E+03 0.812E+00 -.148E+02 -.178E+03 -.176E+01 0.289E+01 0.459E+01 0.127E-03 -.784E-04 0.505E-03 0.106E+02 -.530E+02 -.241E+02 -.124E+02 0.594E+02 0.292E+02 0.183E+01 -.637E+01 -.507E+01 0.952E-04 0.116E-03 0.499E-03 0.960E+00 0.118E+02 0.174E+03 0.812E+00 -.148E+02 -.178E+03 -.176E+01 0.289E+01 0.459E+01 0.127E-03 -.784E-04 0.505E-03 -.502E+02 0.320E+02 -.509E+01 0.565E+02 -.364E+02 0.844E+01 -.619E+01 0.447E+01 -.331E+01 0.349E-04 -.965E-04 0.353E-03 0.416E+02 -.236E+02 0.134E+03 -.470E+02 0.286E+02 -.136E+03 0.544E+01 -.502E+01 0.218E+01 0.832E-05 0.657E-04 0.388E-03 -.502E+02 0.320E+02 -.509E+01 0.565E+02 -.364E+02 0.844E+01 -.619E+01 0.447E+01 -.331E+01 0.349E-04 -.965E-04 0.353E-03 0.416E+02 -.236E+02 0.134E+03 -.470E+02 0.286E+02 -.136E+03 0.544E+01 -.502E+01 0.218E+01 0.832E-05 0.657E-04 0.388E-03 0.563E+02 0.529E+02 0.479E+02 -.625E+02 -.582E+02 -.499E+02 0.622E+01 0.526E+01 0.197E+01 0.287E-03 -.411E-04 0.550E-03 -.354E+02 -.242E+02 0.113E+03 0.416E+02 0.281E+02 -.113E+03 -.612E+01 -.387E+01 -.300E+00 0.862E-04 0.925E-04 0.355E-03 0.563E+02 0.529E+02 0.479E+02 -.625E+02 -.582E+02 -.499E+02 0.622E+01 0.526E+01 0.197E+01 0.287E-03 -.411E-04 0.550E-03 -.354E+02 -.242E+02 0.113E+03 0.416E+02 0.281E+02 -.113E+03 -.612E+01 -.387E+01 -.300E+00 0.862E-04 0.925E-04 0.355E-03 0.252E+02 -.555E+02 0.254E+02 -.282E+02 0.626E+02 -.263E+02 0.296E+01 -.711E+01 0.935E+00 -.185E-03 -.500E-04 0.382E-03 -.873E+01 0.222E+02 0.190E+03 0.933E+01 -.277E+02 -.195E+03 -.602E+00 0.547E+01 0.477E+01 -.825E-04 0.716E-05 0.401E-03 0.252E+02 -.555E+02 0.254E+02 -.282E+02 0.626E+02 -.263E+02 0.296E+01 -.711E+01 0.935E+00 -.185E-03 -.500E-04 0.382E-03 -.873E+01 0.222E+02 0.190E+03 0.933E+01 -.277E+02 -.195E+03 -.602E+00 0.547E+01 0.477E+01 -.825E-04 0.716E-05 0.401E-03 -.671E+02 -.219E+02 0.756E+02 0.742E+02 0.235E+02 -.788E+02 -.711E+01 -.169E+01 0.323E+01 -.762E-04 0.108E-04 0.426E-03 0.137E+01 -.290E+01 0.163E+03 -.477E+01 0.345E+01 -.167E+03 0.341E+01 -.566E+00 0.471E+01 -.938E-04 -.491E-04 0.354E-03 -.671E+02 -.219E+02 0.756E+02 0.742E+02 0.235E+02 -.788E+02 -.711E+01 -.169E+01 0.323E+01 -.762E-04 0.108E-04 0.426E-03 0.137E+01 -.290E+01 0.163E+03 -.477E+01 0.345E+01 -.167E+03 0.341E+01 -.566E+00 0.471E+01 -.938E-04 -.491E-04 0.354E-03 0.296E+02 0.251E+02 0.820E+02 -.317E+02 -.288E+02 -.858E+02 0.215E+01 0.372E+01 0.378E+01 -.731E-04 0.194E-03 0.507E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.367E+02 -.116E+03 -.685E+01 -.389E+01 0.161E+01 0.202E-03 0.313E-04 0.499E-03 0.296E+02 0.251E+02 0.820E+02 -.317E+02 -.288E+02 -.858E+02 0.215E+01 0.372E+01 0.378E+01 -.731E-04 0.194E-03 0.507E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.367E+02 -.116E+03 -.685E+01 -.389E+01 0.161E+01 0.202E-03 0.313E-04 0.499E-03 0.307E+01 -.211E+02 -.394E+02 -.425E+01 0.254E+02 0.337E+02 0.120E+01 -.429E+01 0.570E+01 0.946E-04 0.475E-04 -.254E-03 0.158E+02 0.630E+02 -.150E+03 -.161E+02 -.703E+02 0.148E+03 0.301E+00 0.724E+01 0.236E+01 -.214E-03 0.351E-03 0.578E-04 0.307E+01 -.211E+02 -.394E+02 -.425E+01 0.254E+02 0.337E+02 0.120E+01 -.429E+01 0.570E+01 0.946E-04 0.475E-04 -.254E-03 0.158E+02 0.630E+02 -.150E+03 -.161E+02 -.703E+02 0.148E+03 0.301E+00 0.724E+01 0.236E+01 -.214E-03 0.351E-03 0.578E-04 -.502E+02 0.126E+02 -.104E+03 0.566E+02 -.165E+02 0.103E+03 -.633E+01 0.389E+01 0.135E+01 0.557E-04 -.321E-04 -.123E-03 -.508E+02 -.194E+02 -.149E+03 0.571E+02 0.218E+02 0.146E+03 -.629E+01 -.240E+01 0.313E+01 -.215E-03 -.725E-04 -.164E-04 -.502E+02 0.126E+02 -.104E+03 0.566E+02 -.165E+02 0.103E+03 -.633E+01 0.389E+01 0.135E+01 0.557E-04 -.321E-04 -.123E-03 -.508E+02 -.194E+02 -.149E+03 0.571E+02 0.218E+02 0.146E+03 -.629E+01 -.240E+01 0.313E+01 -.215E-03 -.725E-04 -.164E-04 0.474E+02 0.151E+02 -.105E+03 -.534E+02 -.190E+02 0.103E+03 0.598E+01 0.395E+01 0.161E+01 -.234E-03 0.234E-04 -.336E-03 0.515E+02 -.171E+02 -.146E+03 -.579E+02 0.194E+02 0.142E+03 0.644E+01 -.234E+01 0.324E+01 -.111E-03 0.686E-04 -.258E-03 0.474E+02 0.151E+02 -.105E+03 -.534E+02 -.190E+02 0.103E+03 0.598E+01 0.395E+01 0.161E+01 -.234E-03 0.234E-04 -.336E-03 0.515E+02 -.171E+02 -.146E+03 -.579E+02 0.194E+02 0.142E+03 0.644E+01 -.234E+01 0.324E+01 -.111E-03 0.686E-04 -.258E-03 -.352E+01 -.133E+02 -.495E+02 0.462E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.133E-03 0.690E-04 -.832E-04 -.125E+02 0.670E+02 -.154E+03 0.125E+02 -.746E+02 0.152E+03 -.520E-01 0.757E+01 0.199E+01 -.404E-04 -.245E-03 -.289E-03 -.352E+01 -.133E+02 -.495E+02 0.462E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.133E-03 0.690E-04 -.832E-04 -.125E+02 0.670E+02 -.154E+03 0.125E+02 -.746E+02 0.152E+03 -.520E-01 0.757E+01 0.199E+01 -.404E-04 -.245E-03 -.289E-03 0.662E+02 -.471E+02 -.211E+03 -.728E+02 0.517E+02 0.213E+03 0.669E+01 -.464E+01 -.219E+01 -.464E-04 -.537E-04 0.160E-03 0.375E+02 0.114E+02 -.571E+01 -.441E+02 -.131E+02 0.181E+01 0.663E+01 0.168E+01 0.387E+01 -.143E-04 0.139E-04 -.669E-04 0.662E+02 -.471E+02 -.211E+03 -.728E+02 0.517E+02 0.213E+03 0.669E+01 -.464E+01 -.219E+01 -.464E-04 -.537E-04 0.160E-03 0.375E+02 0.114E+02 -.571E+01 -.441E+02 -.131E+02 0.181E+01 0.663E+01 0.168E+01 0.387E+01 -.143E-04 0.139E-04 -.669E-04 -.155E+02 0.539E+02 -.244E+03 0.170E+02 -.597E+02 0.250E+03 -.155E+01 0.583E+01 -.592E+01 0.697E-04 -.323E-04 0.792E-04 -.332E+02 0.222E+02 -.538E+01 0.395E+02 -.249E+02 0.145E+01 -.633E+01 0.269E+01 0.390E+01 0.728E-04 -.145E-04 0.578E-04 -.155E+02 0.539E+02 -.244E+03 0.170E+02 -.597E+02 0.250E+03 -.155E+01 0.583E+01 -.592E+01 0.697E-04 -.323E-04 0.792E-04 -.332E+02 0.222E+02 -.538E+01 0.395E+02 -.249E+02 0.145E+01 -.633E+01 0.269E+01 0.390E+01 0.728E-04 -.145E-04 0.578E-04 ----------------------------------------------------------------------------------------------- -.274E+01 0.491E+02 0.146E+03 0.519E-12 -.782E-13 0.118E-11 0.274E+01 -.491E+02 -.146E+03 -.255E-02 -.276E-01 0.516E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26020 -0.10543 15.12424 -0.016331 -0.001370 0.008621 3.34504 4.84486 15.12424 -0.016331 -0.001370 0.008621 6.98186 9.12851 21.22483 -0.004043 -0.004063 0.018344 3.37663 4.17822 21.22483 -0.004043 -0.004063 0.018344 3.26234 8.19350 19.01811 -0.010667 -0.010984 -0.003455 3.79559 1.50492 12.62484 0.021481 0.050803 -0.003092 6.86758 3.24320 19.01811 -0.010667 -0.010984 -0.003455 0.19036 6.45522 12.62484 0.021481 0.050803 -0.003092 0.90011 2.45668 18.77814 -0.018451 0.013225 -0.001203 6.29645 7.38097 12.29858 -0.043454 0.006610 -0.001084 4.50535 7.40697 18.77814 -0.018451 0.013225 -0.001203 2.69121 2.43067 12.29858 -0.043454 0.006610 -0.001084 3.36720 8.74912 20.48515 -0.006599 0.003012 -0.032876 3.89129 0.34159 11.77820 -0.001192 -0.009408 0.011523 6.97243 3.79883 20.48515 -0.006599 0.003012 -0.032876 0.28606 5.29189 11.77820 -0.001192 -0.009408 0.011523 3.10577 9.33283 18.14344 0.016317 0.029263 -0.026680 3.55299 0.99536 14.09929 -0.003767 -0.033802 -0.017712 6.71101 4.38253 18.14344 0.016317 0.029263 -0.026680 -0.05224 5.94565 14.09929 -0.003767 -0.033802 -0.017712 2.10332 7.27178 18.98880 -0.011654 0.001998 -0.021479 5.08819 2.28664 12.69469 0.048347 -0.006431 0.011263 5.70855 2.32148 18.98880 -0.011654 0.001998 -0.021479 1.48296 7.23694 12.69469 0.048347 -0.006431 0.011263 1.10430 0.61692 16.54924 -0.006501 0.009939 0.010332 5.40603 8.78150 14.20693 -0.011487 0.039068 0.020236 4.70953 5.56721 16.54924 -0.006501 0.009939 0.010332 1.80079 3.83121 14.20693 -0.011487 0.039068 0.020236 1.83301 5.23524 16.63176 0.028394 0.003014 -0.006402 4.86367 4.60305 13.88156 0.006128 -0.014538 -0.006466 5.43825 0.28495 16.63176 0.028394 0.003014 -0.006402 1.25843 9.55334 13.88156 0.006128 -0.014538 -0.006466 0.52088 7.70692 15.87221 0.020353 0.026703 0.018835 6.70478 1.90411 14.61764 -0.007024 0.012684 -0.022162 4.12611 2.75663 15.87221 0.020353 0.026703 0.018835 3.09954 6.85441 14.61764 -0.007024 0.012684 -0.022162 1.29222 0.58339 20.64868 -0.015522 0.018779 -0.009405 1.29517 7.88864 21.99355 -0.003925 -0.007219 0.014298 4.89746 5.53368 20.64868 -0.015522 0.018779 -0.009405 4.90040 2.93834 21.99355 -0.003925 -0.007219 0.014298 1.80640 5.49525 20.78965 -0.007276 0.020511 -0.000857 1.86061 2.92528 21.99123 -0.004931 -0.005328 0.009086 5.41164 0.54495 20.78965 -0.007276 0.020511 -0.000857 5.46584 7.87557 21.99123 -0.004931 -0.005328 0.009086 3.48055 5.11372 23.15319 -0.028553 -0.005879 -0.005706 3.31354 3.34336 19.41410 0.015843 -0.013583 -0.029190 7.08579 0.16343 23.15319 -0.028553 -0.005879 -0.005706 6.91878 8.29366 19.41410 0.015843 -0.013583 -0.029190 0.90435 1.35005 17.15776 0.022311 -0.014726 0.010195 5.73386 8.25305 13.36942 0.014038 -0.013258 -0.019869 4.50959 6.30035 17.15776 0.022311 -0.014726 0.010195 2.12862 3.30276 13.36942 0.014038 -0.013258 -0.019869 1.82692 0.10495 16.95802 0.014512 -0.012801 0.017863 4.71188 9.42923 13.91624 0.016637 0.002172 0.005815 5.43215 5.05524 16.95802 0.014512 -0.012801 0.017863 1.10665 4.47893 13.91624 0.016637 0.002172 0.005815 1.09965 4.63808 16.39851 -0.002885 -0.024961 -0.027641 5.71524 5.12786 13.91553 0.017165 0.018381 0.008310 4.70489 9.58837 16.39851 -0.002885 -0.024961 -0.027641 2.11000 0.17757 13.91553 0.017165 0.018381 0.008310 1.43738 6.13642 16.50237 0.023757 -0.032903 0.014686 4.96069 3.84355 13.23495 -0.006576 -0.018014 -0.011367 5.04262 1.18613 16.50237 0.023757 -0.032903 0.014686 1.35545 8.79384 13.23495 -0.006576 -0.018014 -0.011367 1.39815 7.91105 15.46986 -0.019159 -0.001490 -0.001807 6.09877 2.01527 13.78025 -0.001093 -0.020682 0.012980 5.00338 2.96075 15.46986 -0.019159 -0.001490 -0.001807 2.49354 6.96556 13.78025 -0.001093 -0.020682 0.012980 0.16141 7.02733 15.16297 -0.008815 0.004037 -0.016398 0.32967 2.38036 14.40901 -0.012216 -0.006661 0.016674 3.76665 2.07704 15.16297 -0.008815 0.004037 -0.016398 3.93490 7.33066 14.40901 -0.012216 -0.006661 0.016674 1.13452 1.17602 19.85164 0.005791 -0.002112 0.017869 1.26387 6.94737 21.67411 -0.006467 0.006243 -0.002530 4.73976 6.12632 19.85164 0.005791 -0.002112 0.017869 4.86910 1.99708 21.67411 -0.006467 0.006243 -0.002530 2.12386 0.07146 20.45799 0.003120 -0.018831 -0.010636 2.13965 8.20116 21.55933 -0.037522 0.004817 0.014750 5.72909 5.02176 20.45799 0.003120 -0.018831 -0.010636 5.74489 3.25086 21.55933 -0.037522 0.004817 0.014750 0.99543 4.95675 20.56127 -0.007536 -0.001169 0.002400 1.01783 3.22414 21.55458 0.023041 -0.025849 0.020783 4.60066 0.00645 20.56127 -0.007536 -0.001169 0.002400 4.62307 8.17444 21.55458 0.023041 -0.025849 0.020783 1.97409 6.09858 19.98115 -0.004725 0.009505 0.002470 1.86368 1.97191 21.72651 -0.003811 -0.017359 -0.015774 5.57932 1.14828 19.98115 -0.004725 0.009505 0.002470 5.46891 6.92220 21.72651 -0.003811 -0.017359 -0.015774 2.70276 5.63016 23.42633 0.015766 0.014371 0.006046 2.48471 3.12258 18.92428 0.013225 0.019829 -0.002316 6.30799 0.67986 23.42633 0.015766 0.014371 0.006046 6.08994 8.07287 18.92428 0.013225 0.019829 -0.002316 0.02780 -0.50022 23.84787 -0.003666 -0.004645 0.019142 0.49332 7.95209 18.92250 -0.010380 0.013098 0.003584 3.63303 4.45007 23.84787 -0.003666 -0.004645 0.019142 4.09855 3.00179 18.92250 -0.010380 0.013098 0.003584 ----------------------------------------------------------------------------------- total drift: -0.001074 0.004765 -0.005824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7516886269 eV energy without entropy= -504.7516886250 energy(sigma->0) = -504.75168863 d Force = 0.1490168E-02[ 0.766E-03, 0.221E-02] d Energy = 0.1507626E-02-0.175E-04 d Force = 0.2292926E+01[ 0.230E+01, 0.229E+01] d Ewald = 0.2292930E+01-0.341E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001508 1 .order -0.001490 -0.002214 -0.000766 (g-gl).g = 0.569E-02 g.g = 0.543E-02 gl.gl = 0.118E-01 g(Force) = 0.543E-02 g(Stress)= 0.000E+00 ortho =-0.394E-04 gamma = 0.48242 trial = 0.40923 opt step = 0.62585 (harmonic = 0.62585) maximal distance =0.00325429 next E = -504.751874 (d E = -0.00169) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1669556E-03 (-0.1103737E-01) number of electron 319.9999990 magnetization augmentation part 24.2958428 magnetization free energy = -0.499434182298E+03 energy without entropy= -0.499434182296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2127496E-03 (-0.2353417E-03) number of electron 319.9999990 magnetization augmentation part 24.2954406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 1.1226 free energy = -0.499434395047E+03 energy without entropy= -0.499434395045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1584404E-04 (-0.4523912E-05) number of electron 319.9999990 magnetization augmentation part 24.2957310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5262 1.0210 2.0313 free energy = -0.499434379203E+03 energy without entropy= -0.499434379201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5618713E-06 (-0.2943468E-05) number of electron 319.9999990 magnetization augmentation part 24.2957310 magnetization free energy = -0.499434379765E+03 energy without entropy= -0.499434379763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6688 2 -41.6688 3 -44.5904 4 -44.5904 5-100.1181 6 -96.0165 7-100.1181 8 -96.0165 9 -79.8911 10 -75.6679 11 -79.8911 12 -75.6679 13 -80.2181 14 -75.3007 15 -80.2181 16 -75.3007 17 -79.4545 18 -76.1695 19 -79.4545 20 -76.1695 21 -79.7892 22 -75.9167 23 -79.7892 24 -75.9167 25 -78.5883 26 -77.1033 27 -78.5883 28 -77.1033 29 -78.3723 30 -76.6823 31 -78.3723 32 -76.6823 33 -77.5446 34 -77.2668 35 -77.5446 36 -77.2668 37 -80.7655 38 -80.7400 39 -80.7655 40 -80.7400 41 -80.7000 42 -80.5643 43 -80.7000 44 -80.5643 45 -81.6450 46 -79.9103 47 -81.6450 48 -79.9103 49 -42.5091 50 -39.4088 51 -42.5091 52 -39.4088 53 -42.3966 54 -40.5140 55 -42.3966 56 -40.5140 57 -42.3167 58 -39.8784 59 -42.3167 60 -39.8784 61 -41.7224 62 -39.7814 63 -41.7224 64 -39.7814 65 -41.3679 66 -39.7064 67 -41.3679 68 -39.7064 69 -39.9893 70 -40.9707 71 -39.9893 72 -40.9707 73 -43.7850 74 -44.1903 75 -43.7850 76 -44.1903 77 -44.1529 78 -44.1146 79 -44.1529 80 -44.1146 81 -44.0427 82 -44.0725 83 -44.0427 84 -44.0725 85 -43.4443 86 -44.0787 87 -43.4443 88 -44.0787 89 -45.5048 90 -43.2785 91 -45.5048 92 -43.2785 93 -45.4648 94 -43.2657 95 -45.4648 96 -43.2657 E-fermi : -1.7133 XC(G=0): -4.2516 alpha+bet : -3.1374 Fermi energy: -1.7132642332 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5683 2.00000 2 -28.5505 2.00000 3 -26.3576 2.00000 4 -26.3481 2.00000 5 -25.7264 2.00000 6 -25.6300 2.00000 7 -25.5284 2.00000 8 -25.4431 2.00000 9 -25.4305 2.00000 10 -25.1996 2.00000 11 -25.0741 2.00000 12 -25.0268 2.00000 13 -24.6496 2.00000 14 -24.6386 2.00000 15 -24.4345 2.00000 16 -24.4180 2.00000 17 -24.4124 2.00000 18 -24.3948 2.00000 19 -24.3515 2.00000 20 -24.3464 2.00000 21 -24.1819 2.00000 22 -24.0724 2.00000 23 -23.3453 2.00000 24 -23.3247 2.00000 25 -23.1044 2.00000 26 -23.1041 2.00000 27 -22.1564 2.00000 28 -22.1562 2.00000 29 -21.8144 2.00000 30 -21.8056 2.00000 31 -21.6271 2.00000 32 -21.5478 2.00000 33 -21.3352 2.00000 34 -21.2247 2.00000 35 -20.3727 2.00000 36 -20.3174 2.00000 37 -20.2675 2.00000 38 -20.2372 2.00000 39 -20.1063 2.00000 40 -20.0303 2.00000 41 -14.8841 2.00000 42 -14.4897 2.00000 43 -14.2023 2.00000 44 -14.1782 2.00000 45 -13.8857 2.00000 46 -13.7540 2.00000 47 -13.4930 2.00000 48 -13.1493 2.00000 49 -12.9707 2.00000 50 -12.8843 2.00000 51 -12.8770 2.00000 52 -12.8308 2.00000 53 -12.6005 2.00000 54 -12.5738 2.00000 55 -12.0933 2.00000 56 -11.8795 2.00000 57 -11.7851 2.00000 58 -11.6523 2.00000 59 -11.5954 2.00000 60 -11.3348 2.00000 61 -11.2815 2.00000 62 -11.2419 2.00000 63 -11.0092 2.00000 64 -10.8256 2.00000 65 -10.8032 2.00000 66 -10.7644 2.00000 67 -10.6857 2.00000 68 -10.6830 2.00000 69 -10.6174 2.00000 70 -10.4882 2.00000 71 -10.4359 2.00000 72 -10.2337 2.00000 73 -10.1599 2.00000 74 -10.0544 2.00000 75 -10.0390 2.00000 76 -10.0140 2.00000 77 -9.9836 2.00000 78 -9.7852 2.00000 79 -9.7652 2.00000 80 -9.7634 2.00000 81 -9.7379 2.00000 82 -9.6284 2.00000 83 -9.6130 2.00000 84 -9.4940 2.00000 85 -9.1742 2.00000 86 -8.9017 2.00000 87 -8.7255 2.00000 88 -8.7249 2.00000 89 -8.5165 2.00000 90 -8.5106 2.00000 91 -8.5077 2.00000 92 -8.3749 2.00000 93 -8.3721 2.00000 94 -8.3480 2.00000 95 -8.2227 2.00000 96 -8.1487 2.00000 97 -8.1003 2.00000 98 -8.0593 2.00000 99 -7.9951 2.00000 100 -7.9868 2.00000 101 -7.9188 2.00000 102 -7.9144 2.00000 103 -7.8991 2.00000 104 -7.8615 2.00000 105 -7.8249 2.00000 106 -7.7963 2.00000 107 -7.7737 2.00000 108 -7.7557 2.00000 109 -7.7433 2.00000 110 -7.5294 2.00000 111 -7.5202 2.00000 112 -7.4719 2.00000 113 -7.4498 2.00000 114 -7.3191 2.00000 115 -7.1236 2.00000 116 -6.9353 2.00000 117 -6.8098 2.00000 118 -6.7704 2.00000 119 -6.7681 2.00000 120 -6.7244 2.00000 121 -6.7177 2.00000 122 -6.6972 2.00000 123 -6.4834 2.00000 124 -6.4772 2.00000 125 -6.3611 2.00000 126 -6.3356 2.00000 127 -6.2676 2.00000 128 -6.2570 2.00000 129 -6.2143 2.00000 130 -6.0638 2.00000 131 -6.0518 2.00000 132 -6.0105 2.00000 133 -5.4194 2.00000 134 -5.3254 2.00000 135 -5.3092 2.00000 136 -5.2039 2.00000 137 -5.0152 2.00000 138 -4.9568 2.00000 139 -4.8299 2.00000 140 -4.7517 2.00000 141 -4.5015 2.00000 142 -4.4915 2.00000 143 -4.4168 2.00000 144 -4.2771 2.00000 145 -4.2703 2.00000 146 -4.1464 2.00000 147 -3.9254 2.00000 148 -3.8982 2.00000 149 -3.8062 2.00000 150 -3.7889 2.00000 151 -3.6930 2.00000 152 -3.6729 2.00000 153 -3.5811 2.00000 154 -3.4406 2.00000 155 -2.4438 2.00000 156 -2.3839 2.00000 157 -2.2456 2.00000 158 -2.1430 2.00000 159 -1.9367 2.00000 160 -1.9135 2.00000 161 -1.5171 0.00000 162 -0.3190 0.00000 163 -0.0122 0.00000 164 0.3647 0.00000 165 1.0659 0.00000 166 1.2289 0.00000 167 1.4644 0.00000 168 1.8449 0.00000 169 1.9481 0.00000 170 1.9710 0.00000 171 1.9783 0.00000 172 2.1893 0.00000 173 2.4377 0.00000 174 2.5197 0.00000 175 2.6640 0.00000 176 2.7332 0.00000 177 2.8271 0.00000 178 2.9325 0.00000 179 2.9654 0.00000 180 2.9744 0.00000 181 3.0015 0.00000 182 3.1475 0.00000 183 3.1575 0.00000 184 3.2522 0.00000 185 3.3222 0.00000 186 3.4751 0.00000 187 3.5511 0.00000 188 3.7324 0.00000 189 3.7440 0.00000 190 3.7659 0.00000 191 3.7868 0.00000 192 3.9332 0.00000 193 4.1134 0.00000 194 4.1285 0.00000 195 4.1419 0.00000 196 4.2045 0.00000 197 4.2874 0.00000 198 4.4411 0.00000 199 4.4784 0.00000 200 4.6475 0.00000 201 4.7031 0.00000 202 4.8713 0.00000 203 4.9643 0.00000 204 5.0129 0.00000 205 5.1775 0.00000 206 5.2251 0.00000 207 5.2767 0.00000 208 5.2923 0.00000 209 5.3081 0.00000 210 5.3292 0.00000 211 5.4552 0.00000 212 5.4947 0.00000 213 5.5252 0.00000 214 5.5831 0.00000 215 5.6376 0.00000 216 5.6486 0.00000 217 5.7497 0.00000 218 5.7700 0.00000 219 5.8120 0.00000 220 5.8732 0.00000 221 5.8981 0.00000 222 5.9493 0.00000 223 5.9565 0.00000 224 6.0597 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5617 2.00000 2 -28.5527 2.00000 3 -26.3548 2.00000 4 -26.3500 2.00000 5 -25.7080 2.00000 6 -25.6621 2.00000 7 -25.5026 2.00000 8 -25.4623 2.00000 9 -25.3856 2.00000 10 -25.2707 2.00000 11 -25.0665 2.00000 12 -25.0442 2.00000 13 -24.7015 2.00000 14 -24.6877 2.00000 15 -24.4714 2.00000 16 -24.4563 2.00000 17 -24.4281 2.00000 18 -24.4170 2.00000 19 -24.2405 2.00000 20 -24.2019 2.00000 21 -24.1590 2.00000 22 -24.0742 2.00000 23 -23.3406 2.00000 24 -23.3301 2.00000 25 -23.1051 2.00000 26 -23.1049 2.00000 27 -22.1530 2.00000 28 -22.1525 2.00000 29 -21.8455 2.00000 30 -21.8445 2.00000 31 -21.5818 2.00000 32 -21.5415 2.00000 33 -21.2974 2.00000 34 -21.2458 2.00000 35 -20.3526 2.00000 36 -20.3216 2.00000 37 -20.2761 2.00000 38 -20.2638 2.00000 39 -20.0804 2.00000 40 -20.0430 2.00000 41 -14.8634 2.00000 42 -14.6897 2.00000 43 -14.1966 2.00000 44 -14.1842 2.00000 45 -13.8883 2.00000 46 -13.8069 2.00000 47 -13.3487 2.00000 48 -13.3055 2.00000 49 -13.1198 2.00000 50 -13.0420 2.00000 51 -12.7883 2.00000 52 -12.7635 2.00000 53 -12.5771 2.00000 54 -12.5124 2.00000 55 -12.0037 2.00000 56 -11.9482 2.00000 57 -11.6073 2.00000 58 -11.5255 2.00000 59 -11.5057 2.00000 60 -11.3038 2.00000 61 -11.2418 2.00000 62 -11.2323 2.00000 63 -10.9757 2.00000 64 -10.8424 2.00000 65 -10.8264 2.00000 66 -10.7696 2.00000 67 -10.7146 2.00000 68 -10.6589 2.00000 69 -10.6001 2.00000 70 -10.5083 2.00000 71 -10.3061 2.00000 72 -10.2274 2.00000 73 -10.1090 2.00000 74 -10.0632 2.00000 75 -10.0308 2.00000 76 -10.0007 2.00000 77 -9.9769 2.00000 78 -9.9740 2.00000 79 -9.7792 2.00000 80 -9.7606 2.00000 81 -9.7007 2.00000 82 -9.5966 2.00000 83 -9.5680 2.00000 84 -9.4654 2.00000 85 -9.1224 2.00000 86 -8.8973 2.00000 87 -8.8247 2.00000 88 -8.7424 2.00000 89 -8.5878 2.00000 90 -8.5694 2.00000 91 -8.4008 2.00000 92 -8.3783 2.00000 93 -8.3433 2.00000 94 -8.3067 2.00000 95 -8.2276 2.00000 96 -8.1374 2.00000 97 -8.0939 2.00000 98 -8.0876 2.00000 99 -8.0571 2.00000 100 -8.0505 2.00000 101 -8.0245 2.00000 102 -7.9839 2.00000 103 -7.9458 2.00000 104 -7.8402 2.00000 105 -7.8339 2.00000 106 -7.7901 2.00000 107 -7.7272 2.00000 108 -7.7098 2.00000 109 -7.6627 2.00000 110 -7.5223 2.00000 111 -7.4981 2.00000 112 -7.4920 2.00000 113 -7.4598 2.00000 114 -7.4480 2.00000 115 -7.0723 2.00000 116 -7.0313 2.00000 117 -6.8346 2.00000 118 -6.8200 2.00000 119 -6.7455 2.00000 120 -6.7283 2.00000 121 -6.6791 2.00000 122 -6.6237 2.00000 123 -6.4320 2.00000 124 -6.4090 2.00000 125 -6.3613 2.00000 126 -6.3556 2.00000 127 -6.2909 2.00000 128 -6.2413 2.00000 129 -6.2158 2.00000 130 -6.1774 2.00000 131 -6.1256 2.00000 132 -6.1012 2.00000 133 -5.4007 2.00000 134 -5.3598 2.00000 135 -5.3057 2.00000 136 -5.2218 2.00000 137 -4.9938 2.00000 138 -4.9587 2.00000 139 -4.8155 2.00000 140 -4.7825 2.00000 141 -4.5017 2.00000 142 -4.4901 2.00000 143 -4.3638 2.00000 144 -4.3087 2.00000 145 -4.2733 2.00000 146 -4.2229 2.00000 147 -3.9409 2.00000 148 -3.9333 2.00000 149 -3.7745 2.00000 150 -3.7629 2.00000 151 -3.6950 2.00000 152 -3.6940 2.00000 153 -3.5353 2.00000 154 -3.4658 2.00000 155 -2.4148 2.00000 156 -2.3868 2.00000 157 -2.2166 2.00000 158 -2.1658 2.00000 159 -1.9377 2.00000 160 -1.9269 2.00000 161 -1.1657 0.00000 162 -0.4440 0.00000 163 0.3313 0.00000 164 0.3825 0.00000 165 0.7922 0.00000 166 1.1259 0.00000 167 1.5620 0.00000 168 1.5808 0.00000 169 1.7459 0.00000 170 1.8550 0.00000 171 2.1852 0.00000 172 2.3218 0.00000 173 2.4340 0.00000 174 2.4605 0.00000 175 2.5808 0.00000 176 2.7006 0.00000 177 2.7534 0.00000 178 2.9050 0.00000 179 3.0226 0.00000 180 3.0602 0.00000 181 3.1231 0.00000 182 3.1287 0.00000 183 3.2757 0.00000 184 3.3294 0.00000 185 3.3589 0.00000 186 3.4635 0.00000 187 3.4990 0.00000 188 3.7212 0.00000 189 3.7234 0.00000 190 3.8243 0.00000 191 3.8836 0.00000 192 4.0400 0.00000 193 4.1446 0.00000 194 4.1887 0.00000 195 4.2570 0.00000 196 4.3466 0.00000 197 4.4823 0.00000 198 4.5062 0.00000 199 4.5941 0.00000 200 4.6343 0.00000 201 4.7821 0.00000 202 4.8020 0.00000 203 4.8907 0.00000 204 4.9629 0.00000 205 5.0005 0.00000 206 5.1110 0.00000 207 5.1346 0.00000 208 5.1924 0.00000 209 5.2922 0.00000 210 5.4087 0.00000 211 5.4089 0.00000 212 5.5110 0.00000 213 5.5160 0.00000 214 5.5399 0.00000 215 5.6385 0.00000 216 5.6397 0.00000 217 5.7557 0.00000 218 5.7869 0.00000 219 5.8075 0.00000 220 5.8372 0.00000 221 5.9161 0.00000 222 5.9210 0.00000 223 6.0203 0.00000 224 6.0239 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5594 2.00000 2 -28.5594 2.00000 3 -26.3528 2.00000 4 -26.3528 2.00000 5 -25.6735 2.00000 6 -25.6735 2.00000 7 -25.5445 2.00000 8 -25.5445 2.00000 9 -25.2301 2.00000 10 -25.2301 2.00000 11 -25.0872 2.00000 12 -25.0872 2.00000 13 -24.6419 2.00000 14 -24.6419 2.00000 15 -24.4236 2.00000 16 -24.4236 2.00000 17 -24.4058 2.00000 18 -24.4058 2.00000 19 -24.3507 2.00000 20 -24.3507 2.00000 21 -24.1220 2.00000 22 -24.1220 2.00000 23 -23.3353 2.00000 24 -23.3353 2.00000 25 -23.1044 2.00000 26 -23.1044 2.00000 27 -22.1563 2.00000 28 -22.1563 2.00000 29 -21.8116 2.00000 30 -21.8116 2.00000 31 -21.5849 2.00000 32 -21.5849 2.00000 33 -21.2841 2.00000 34 -21.2841 2.00000 35 -20.3413 2.00000 36 -20.3413 2.00000 37 -20.2519 2.00000 38 -20.2519 2.00000 39 -20.0692 2.00000 40 -20.0692 2.00000 41 -14.7381 2.00000 42 -14.7381 2.00000 43 -14.1908 2.00000 44 -14.1908 2.00000 45 -13.6479 2.00000 46 -13.6479 2.00000 47 -13.4580 2.00000 48 -13.4580 2.00000 49 -12.9188 2.00000 50 -12.9188 2.00000 51 -12.8645 2.00000 52 -12.8645 2.00000 53 -12.6266 2.00000 54 -12.6266 2.00000 55 -11.9379 2.00000 56 -11.9379 2.00000 57 -11.6516 2.00000 58 -11.6516 2.00000 59 -11.5099 2.00000 60 -11.5099 2.00000 61 -11.2760 2.00000 62 -11.2760 2.00000 63 -10.9000 2.00000 64 -10.9000 2.00000 65 -10.7796 2.00000 66 -10.7796 2.00000 67 -10.7387 2.00000 68 -10.7387 2.00000 69 -10.5971 2.00000 70 -10.5971 2.00000 71 -10.2991 2.00000 72 -10.2991 2.00000 73 -10.0862 2.00000 74 -10.0862 2.00000 75 -10.0263 2.00000 76 -10.0263 2.00000 77 -9.8464 2.00000 78 -9.8464 2.00000 79 -9.7394 2.00000 80 -9.7394 2.00000 81 -9.7160 2.00000 82 -9.7160 2.00000 83 -9.5827 2.00000 84 -9.5827 2.00000 85 -8.9899 2.00000 86 -8.9899 2.00000 87 -8.7252 2.00000 88 -8.7252 2.00000 89 -8.5295 2.00000 90 -8.5295 2.00000 91 -8.4655 2.00000 92 -8.4655 2.00000 93 -8.3521 2.00000 94 -8.3521 2.00000 95 -8.1707 2.00000 96 -8.1707 2.00000 97 -8.0818 2.00000 98 -8.0818 2.00000 99 -8.0351 2.00000 100 -8.0351 2.00000 101 -7.9598 2.00000 102 -7.9598 2.00000 103 -7.8573 2.00000 104 -7.8573 2.00000 105 -7.7747 2.00000 106 -7.7747 2.00000 107 -7.7468 2.00000 108 -7.7468 2.00000 109 -7.5601 2.00000 110 -7.5601 2.00000 111 -7.4835 2.00000 112 -7.4835 2.00000 113 -7.4497 2.00000 114 -7.4497 2.00000 115 -7.0818 2.00000 116 -7.0818 2.00000 117 -6.8660 2.00000 118 -6.8660 2.00000 119 -6.7273 2.00000 120 -6.7273 2.00000 121 -6.6815 2.00000 122 -6.6815 2.00000 123 -6.4305 2.00000 124 -6.4305 2.00000 125 -6.3370 2.00000 126 -6.3370 2.00000 127 -6.2439 2.00000 128 -6.2439 2.00000 129 -6.1621 2.00000 130 -6.1621 2.00000 131 -6.0437 2.00000 132 -6.0437 2.00000 133 -5.3501 2.00000 134 -5.3501 2.00000 135 -5.2441 2.00000 136 -5.2441 2.00000 137 -5.0009 2.00000 138 -5.0009 2.00000 139 -4.7881 2.00000 140 -4.7881 2.00000 141 -4.4832 2.00000 142 -4.4832 2.00000 143 -4.3207 2.00000 144 -4.3207 2.00000 145 -4.2570 2.00000 146 -4.2570 2.00000 147 -3.9292 2.00000 148 -3.9292 2.00000 149 -3.7670 2.00000 150 -3.7670 2.00000 151 -3.7121 2.00000 152 -3.7121 2.00000 153 -3.5030 2.00000 154 -3.5030 2.00000 155 -2.4058 2.00000 156 -2.4058 2.00000 157 -2.1937 2.00000 158 -2.1937 2.00000 159 -1.9309 2.00000 160 -1.9309 2.00000 161 -1.0974 0.00000 162 -1.0974 0.00000 163 0.4041 0.00000 164 0.4041 0.00000 165 1.2248 0.00000 166 1.2248 0.00000 167 1.5845 0.00000 168 1.5845 0.00000 169 1.8667 0.00000 170 1.8667 0.00000 171 2.1206 0.00000 172 2.1206 0.00000 173 2.4420 0.00000 174 2.4420 0.00000 175 2.6300 0.00000 176 2.6300 0.00000 177 2.8756 0.00000 178 2.8756 0.00000 179 3.0097 0.00000 180 3.0097 0.00000 181 3.0880 0.00000 182 3.0880 0.00000 183 3.2123 0.00000 184 3.2123 0.00000 185 3.3894 0.00000 186 3.3894 0.00000 187 3.5734 0.00000 188 3.5734 0.00000 189 3.7590 0.00000 190 3.7590 0.00000 191 3.9285 0.00000 192 3.9285 0.00000 193 4.2638 0.00000 194 4.2638 0.00000 195 4.4043 0.00000 196 4.4043 0.00000 197 4.4919 0.00000 198 4.4919 0.00000 199 4.5858 0.00000 200 4.5858 0.00000 201 4.7685 0.00000 202 4.7685 0.00000 203 4.9450 0.00000 204 4.9450 0.00000 205 4.9884 0.00000 206 4.9884 0.00000 207 5.1597 0.00000 208 5.1597 0.00000 209 5.1815 0.00000 210 5.1815 0.00000 211 5.4115 0.00000 212 5.4115 0.00000 213 5.5406 0.00000 214 5.5406 0.00000 215 5.5980 0.00000 216 5.5980 0.00000 217 5.6702 0.00000 218 5.6702 0.00000 219 5.8017 0.00000 220 5.8017 0.00000 221 5.8942 0.00000 222 5.8942 0.00000 223 5.9385 0.00000 224 5.9385 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5573 2.00000 2 -28.5571 2.00000 3 -26.3535 2.00000 4 -26.3511 2.00000 5 -25.6668 2.00000 6 -25.6539 2.00000 7 -25.5695 2.00000 8 -25.5617 2.00000 9 -25.2249 2.00000 10 -25.2107 2.00000 11 -25.1044 2.00000 12 -25.1044 2.00000 13 -24.7045 2.00000 14 -24.7041 2.00000 15 -24.4677 2.00000 16 -24.4554 2.00000 17 -24.4230 2.00000 18 -24.4221 2.00000 19 -24.2268 2.00000 20 -24.2231 2.00000 21 -24.1114 2.00000 22 -24.1055 2.00000 23 -23.3416 2.00000 24 -23.3288 2.00000 25 -23.1062 2.00000 26 -23.1045 2.00000 27 -22.1552 2.00000 28 -22.1505 2.00000 29 -21.8546 2.00000 30 -21.8416 2.00000 31 -21.5666 2.00000 32 -21.5418 2.00000 33 -21.3005 2.00000 34 -21.2513 2.00000 35 -20.3525 2.00000 36 -20.3242 2.00000 37 -20.2709 2.00000 38 -20.2667 2.00000 39 -20.0863 2.00000 40 -20.0367 2.00000 41 -14.8263 2.00000 42 -14.7594 2.00000 43 -14.2007 2.00000 44 -14.1814 2.00000 45 -13.7746 2.00000 46 -13.7351 2.00000 47 -13.4364 2.00000 48 -13.3904 2.00000 49 -13.1158 2.00000 50 -13.0742 2.00000 51 -12.8222 2.00000 52 -12.7408 2.00000 53 -12.5599 2.00000 54 -12.5519 2.00000 55 -11.8865 2.00000 56 -11.7966 2.00000 57 -11.6989 2.00000 58 -11.6531 2.00000 59 -11.4601 2.00000 60 -11.3209 2.00000 61 -11.3141 2.00000 62 -11.1303 2.00000 63 -10.9911 2.00000 64 -10.8690 2.00000 65 -10.8012 2.00000 66 -10.7919 2.00000 67 -10.7303 2.00000 68 -10.6749 2.00000 69 -10.6280 2.00000 70 -10.4713 2.00000 71 -10.2482 2.00000 72 -10.2393 2.00000 73 -10.0868 2.00000 74 -10.0720 2.00000 75 -10.0310 2.00000 76 -9.9957 2.00000 77 -9.9824 2.00000 78 -9.9411 2.00000 79 -9.7490 2.00000 80 -9.6941 2.00000 81 -9.6895 2.00000 82 -9.6855 2.00000 83 -9.5673 2.00000 84 -9.5347 2.00000 85 -9.0636 2.00000 86 -9.0177 2.00000 87 -8.7877 2.00000 88 -8.7626 2.00000 89 -8.6353 2.00000 90 -8.5712 2.00000 91 -8.4121 2.00000 92 -8.3858 2.00000 93 -8.3138 2.00000 94 -8.3089 2.00000 95 -8.1923 2.00000 96 -8.1794 2.00000 97 -8.1242 2.00000 98 -8.1063 2.00000 99 -8.0507 2.00000 100 -8.0376 2.00000 101 -7.9927 2.00000 102 -7.9900 2.00000 103 -7.8947 2.00000 104 -7.8759 2.00000 105 -7.7936 2.00000 106 -7.7552 2.00000 107 -7.6777 2.00000 108 -7.6727 2.00000 109 -7.5740 2.00000 110 -7.5636 2.00000 111 -7.5505 2.00000 112 -7.4647 2.00000 113 -7.4496 2.00000 114 -7.4107 2.00000 115 -7.1741 2.00000 116 -7.0314 2.00000 117 -6.9718 2.00000 118 -6.7730 2.00000 119 -6.7491 2.00000 120 -6.7095 2.00000 121 -6.6669 2.00000 122 -6.6634 2.00000 123 -6.4501 2.00000 124 -6.4180 2.00000 125 -6.3834 2.00000 126 -6.2798 2.00000 127 -6.2766 2.00000 128 -6.2527 2.00000 129 -6.2168 2.00000 130 -6.1795 2.00000 131 -6.1147 2.00000 132 -6.1039 2.00000 133 -5.4150 2.00000 134 -5.3420 2.00000 135 -5.3064 2.00000 136 -5.1945 2.00000 137 -5.0079 2.00000 138 -4.9270 2.00000 139 -4.8230 2.00000 140 -4.8221 2.00000 141 -4.5359 2.00000 142 -4.4196 2.00000 143 -4.3771 2.00000 144 -4.3274 2.00000 145 -4.2554 2.00000 146 -4.2280 2.00000 147 -3.9410 2.00000 148 -3.9276 2.00000 149 -3.8237 2.00000 150 -3.7297 2.00000 151 -3.7067 2.00000 152 -3.7032 2.00000 153 -3.5135 2.00000 154 -3.4652 2.00000 155 -2.4224 2.00000 156 -2.3888 2.00000 157 -2.2261 2.00000 158 -2.1502 2.00000 159 -1.9396 2.00000 160 -1.9211 2.00000 161 -0.9005 0.00000 162 -0.7453 0.00000 163 0.2029 0.00000 164 0.3083 0.00000 165 0.9033 0.00000 166 1.0747 0.00000 167 1.5613 0.00000 168 1.6664 0.00000 169 2.0414 0.00000 170 2.0667 0.00000 171 2.0891 0.00000 172 2.2642 0.00000 173 2.4729 0.00000 174 2.5253 0.00000 175 2.6011 0.00000 176 2.6621 0.00000 177 2.8360 0.00000 178 2.8728 0.00000 179 2.9655 0.00000 180 3.0980 0.00000 181 3.1233 0.00000 182 3.1373 0.00000 183 3.2208 0.00000 184 3.2393 0.00000 185 3.3245 0.00000 186 3.3850 0.00000 187 3.6091 0.00000 188 3.6188 0.00000 189 3.6857 0.00000 190 3.7323 0.00000 191 3.8479 0.00000 192 3.8852 0.00000 193 4.1615 0.00000 194 4.1681 0.00000 195 4.3192 0.00000 196 4.3901 0.00000 197 4.4540 0.00000 198 4.4732 0.00000 199 4.6483 0.00000 200 4.6773 0.00000 201 4.7926 0.00000 202 4.8193 0.00000 203 4.8473 0.00000 204 4.9628 0.00000 205 5.0011 0.00000 206 5.0093 0.00000 207 5.0487 0.00000 208 5.2054 0.00000 209 5.2613 0.00000 210 5.3477 0.00000 211 5.3888 0.00000 212 5.4999 0.00000 213 5.5742 0.00000 214 5.5981 0.00000 215 5.6465 0.00000 216 5.6488 0.00000 217 5.6784 0.00000 218 5.7276 0.00000 219 5.7705 0.00000 220 5.8198 0.00000 221 5.8796 0.00000 222 5.8886 0.00000 223 5.9334 0.00000 224 6.0127 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.977 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.005 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.017 -0.045 0.016 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.003 0.003 0.006 0.013 -0.003 0.016 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289216 Edisp (eV): -5.31753 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78662.01710 79002.65374-85558.07340 -381.01839 355.95510 315.69913 Hartree 83409.38155 83728.61948-77777.48480 -193.52706 180.74532 186.07019 E(xc) -1470.65707 -1470.26831 -1473.98239 -0.90025 0.87026 0.86160 Local ************************158966.33103 539.78774 -505.48381 -477.04274 n-local -842.99358 -835.61184 -856.92992 -3.17542 0.73841 1.05862 augment 206.61716 209.15504 220.25206 2.22230 -2.03518 -1.50404 Kinetic 6060.79492 6084.42992 6270.39960 37.10437 -30.69187 -26.19946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72026 -6.41975 -5.80728 0.05965 -0.19135 0.02791 ------------------------------------------------------------------------------------- Total 3.28110 1.57334 -2.55645 0.55294 -0.09312 -1.02880 in kB 2.83225 1.35811 -2.20673 0.47730 -0.08039 -0.88806 external pressure = 0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.414E+01 0.296E+01 0.145E+03 -.356E+01 -.236E+01 -.146E+03 -.586E+00 -.625E+00 0.154E+01 -.141E-03 -.259E-03 0.905E-03 0.414E+01 0.296E+01 0.145E+03 -.356E+01 -.236E+01 -.146E+03 -.586E+00 -.625E+00 0.154E+01 -.141E-03 -.259E-03 0.905E-03 -.598E+00 0.909E+00 -.278E+03 0.334E+00 -.150E+01 0.277E+03 0.262E+00 0.599E+00 0.109E+01 0.277E-03 -.593E-04 -.328E-03 -.598E+00 0.909E+00 -.278E+03 0.334E+00 -.150E+01 0.277E+03 0.262E+00 0.599E+00 0.109E+01 0.277E-03 -.593E-04 -.328E-03 -.107E+02 -.789E+01 -.288E+03 0.912E+01 0.936E+01 0.282E+03 0.153E+01 -.152E+01 0.592E+01 -.671E-03 0.196E-02 -.204E-02 0.471E+01 0.392E+01 0.991E+03 -.592E+01 -.668E+01 -.997E+03 0.122E+01 0.285E+01 0.613E+01 -.784E-03 -.101E-02 -.133E-03 -.107E+02 -.789E+01 -.288E+03 0.912E+01 0.936E+01 0.282E+03 0.153E+01 -.152E+01 0.592E+01 -.671E-03 0.196E-02 -.204E-02 0.471E+01 0.392E+01 0.991E+03 -.592E+01 -.668E+01 -.997E+03 0.122E+01 0.285E+01 0.613E+01 -.784E-03 -.101E-02 -.133E-03 -.187E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.137E-03 0.102E-02 -.410E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 0.189E-02 -.239E-02 0.101E-02 -.187E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.159E+03 -.353E+02 0.220E+02 0.106E+02 0.137E-03 0.102E-02 -.410E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.188E+02 0.189E-02 -.239E-02 0.101E-02 -.167E+02 -.910E+02 -.856E+03 0.189E+02 0.102E+03 0.886E+03 -.214E+01 -.111E+02 -.303E+02 0.665E-03 0.776E-03 -.202E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.343E+01 0.423E+02 0.328E+02 -.360E-03 0.375E-02 0.244E-02 -.167E+02 -.910E+02 -.856E+03 0.189E+02 0.102E+03 0.886E+03 -.214E+01 -.111E+02 -.303E+02 0.665E-03 0.776E-03 -.202E-02 -.170E+02 0.235E+03 0.125E+04 0.205E+02 -.277E+03 -.128E+04 -.343E+01 0.423E+02 0.328E+02 -.360E-03 0.375E-02 0.244E-02 0.119E+02 -.202E+03 0.363E+02 -.153E+02 0.243E+03 -.672E+02 0.343E+01 -.408E+02 0.309E+02 0.332E-03 0.134E-02 -.334E-03 0.601E+02 0.990E+02 0.478E+03 -.651E+02 -.112E+03 -.448E+03 0.493E+01 0.132E+02 -.294E+02 0.465E-03 0.161E-02 -.126E-02 0.119E+02 -.202E+03 0.363E+02 -.153E+02 0.243E+03 -.672E+02 0.343E+01 -.408E+02 0.309E+02 0.332E-03 0.134E-02 -.334E-03 0.601E+02 0.990E+02 0.478E+03 -.651E+02 -.112E+03 -.448E+03 0.493E+01 0.132E+02 -.294E+02 0.465E-03 0.161E-02 -.126E-02 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.738E+01 -.225E-02 -.104E-02 -.126E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.727E+01 -.331E-02 -.237E-02 0.195E-03 0.175E+03 0.145E+03 -.243E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.738E+01 -.225E-02 -.104E-02 -.126E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.727E+01 -.331E-02 -.237E-02 0.195E-03 -.654E+01 -.139E+02 0.196E+03 -.823E+01 0.809E+01 -.231E+03 0.147E+02 0.584E+01 0.353E+02 0.197E-02 -.223E-02 0.349E-02 0.152E+02 0.271E+02 0.590E+03 -.604E+01 -.383E+02 -.563E+03 -.919E+01 0.113E+02 -.268E+02 0.117E-02 -.965E-03 0.271E-02 -.654E+01 -.139E+02 0.196E+03 -.823E+01 0.809E+01 -.231E+03 0.147E+02 0.584E+01 0.353E+02 0.197E-02 -.223E-02 0.349E-02 0.152E+02 0.271E+02 0.590E+03 -.604E+01 -.383E+02 -.563E+03 -.919E+01 0.113E+02 -.268E+02 0.117E-02 -.965E-03 0.271E-02 -.397E+02 0.418E+02 0.948E+02 0.766E+02 -.491E+02 -.775E+02 -.368E+02 0.734E+01 -.174E+02 -.611E-03 -.363E-02 0.207E-02 0.453E+02 -.542E+02 0.732E+03 -.682E+02 0.612E+02 -.720E+03 0.229E+02 -.708E+01 -.117E+02 -.178E-03 -.434E-03 0.194E-02 -.397E+02 0.418E+02 0.948E+02 0.766E+02 -.491E+02 -.775E+02 -.368E+02 0.734E+01 -.174E+02 -.611E-03 -.363E-02 0.207E-02 0.453E+02 -.542E+02 0.732E+03 -.682E+02 0.612E+02 -.720E+03 0.229E+02 -.708E+01 -.117E+02 -.178E-03 -.434E-03 0.194E-02 0.563E+02 -.330E+02 0.168E+03 -.766E+02 0.414E+02 -.137E+03 0.204E+02 -.833E+01 -.314E+02 -.122E-02 0.107E-03 0.220E-02 -.562E+02 -.890E+01 0.523E+03 0.427E+02 -.387E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.653E-03 -.118E-03 0.280E-02 0.563E+02 -.330E+02 0.168E+03 -.766E+02 0.414E+02 -.137E+03 0.204E+02 -.833E+01 -.314E+02 -.122E-02 0.107E-03 0.220E-02 -.562E+02 -.890E+01 0.523E+03 0.427E+02 -.387E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.653E-03 -.118E-03 0.280E-02 0.368E+01 -.758E+01 -.751E+03 -.218E+02 0.885E+01 0.779E+03 0.181E+02 -.121E+01 -.281E+02 0.143E-02 -.192E-02 -.198E-03 0.328E+02 0.722E+01 -.108E+04 -.533E+02 0.957E+01 0.111E+04 0.206E+02 -.168E+02 -.273E+02 -.359E-02 -.968E-03 0.237E-02 0.368E+01 -.758E+01 -.751E+03 -.218E+02 0.885E+01 0.779E+03 0.181E+02 -.121E+01 -.281E+02 0.143E-02 -.192E-02 -.198E-03 0.328E+02 0.722E+01 -.108E+04 -.533E+02 0.957E+01 0.111E+04 0.206E+02 -.168E+02 -.273E+02 -.359E-02 -.968E-03 0.237E-02 0.228E+01 0.883E+00 -.787E+03 0.143E+02 0.156E+01 0.814E+03 -.166E+02 -.242E+01 -.267E+02 0.335E-03 0.180E-02 -.208E-02 -.328E+02 0.110E+02 -.108E+04 0.546E+02 0.710E+01 0.111E+04 -.218E+02 -.181E+02 -.266E+02 -.188E-02 -.348E-04 -.275E-02 0.228E+01 0.883E+00 -.787E+03 0.143E+02 0.156E+01 0.814E+03 -.166E+02 -.242E+01 -.267E+02 0.335E-03 0.180E-02 -.208E-02 -.328E+02 0.110E+02 -.108E+04 0.546E+02 0.710E+01 0.111E+04 -.218E+02 -.181E+02 -.266E+02 -.188E-02 -.348E-04 -.275E-02 -.325E+02 -.376E+02 -.110E+04 0.588E+02 0.466E+02 0.107E+04 -.262E+02 -.904E+01 0.325E+02 0.306E-03 -.858E-03 0.139E-02 0.429E+01 -.106E+02 -.394E+03 -.305E+01 0.262E+02 0.418E+03 -.123E+01 -.156E+02 -.243E+02 0.145E-02 0.127E-03 -.387E-03 -.325E+02 -.376E+02 -.110E+04 0.588E+02 0.466E+02 0.107E+04 -.262E+02 -.904E+01 0.325E+02 0.306E-03 -.858E-03 0.139E-02 0.429E+01 -.106E+02 -.394E+03 -.305E+01 0.262E+02 0.418E+03 -.123E+01 -.156E+02 -.243E+02 0.145E-02 0.127E-03 -.387E-03 0.106E+02 -.530E+02 -.240E+02 -.124E+02 0.594E+02 0.291E+02 0.182E+01 -.637E+01 -.506E+01 0.622E-04 0.198E-03 0.470E-03 0.971E+00 0.119E+02 0.174E+03 0.803E+00 -.148E+02 -.178E+03 -.176E+01 0.290E+01 0.459E+01 0.901E-04 -.984E-04 0.251E-03 0.106E+02 -.530E+02 -.240E+02 -.124E+02 0.594E+02 0.291E+02 0.182E+01 -.637E+01 -.506E+01 0.622E-04 0.198E-03 0.470E-03 0.971E+00 0.119E+02 0.174E+03 0.803E+00 -.148E+02 -.178E+03 -.176E+01 0.290E+01 0.459E+01 0.901E-04 -.984E-04 0.251E-03 -.502E+02 0.320E+02 -.514E+01 0.565E+02 -.365E+02 0.851E+01 -.619E+01 0.447E+01 -.332E+01 0.392E-03 -.308E-03 0.542E-03 0.415E+02 -.235E+02 0.134E+03 -.470E+02 0.285E+02 -.136E+03 0.544E+01 -.501E+01 0.218E+01 -.380E-04 0.749E-04 0.239E-03 -.502E+02 0.320E+02 -.514E+01 0.565E+02 -.365E+02 0.851E+01 -.619E+01 0.447E+01 -.332E+01 0.392E-03 -.308E-03 0.542E-03 0.415E+02 -.235E+02 0.134E+03 -.470E+02 0.285E+02 -.136E+03 0.544E+01 -.501E+01 0.218E+01 -.380E-04 0.749E-04 0.239E-03 0.564E+02 0.529E+02 0.480E+02 -.626E+02 -.582E+02 -.500E+02 0.623E+01 0.527E+01 0.199E+01 0.302E-03 0.808E-04 0.660E-03 -.354E+02 -.242E+02 0.113E+03 0.415E+02 0.281E+02 -.113E+03 -.611E+01 -.387E+01 -.300E+00 0.783E-04 0.104E-03 0.184E-03 0.564E+02 0.529E+02 0.480E+02 -.626E+02 -.582E+02 -.500E+02 0.623E+01 0.527E+01 0.199E+01 0.302E-03 0.808E-04 0.660E-03 -.354E+02 -.242E+02 0.113E+03 0.415E+02 0.281E+02 -.113E+03 -.611E+01 -.387E+01 -.300E+00 0.783E-04 0.104E-03 0.184E-03 0.251E+02 -.555E+02 0.254E+02 -.281E+02 0.625E+02 -.263E+02 0.295E+01 -.710E+01 0.927E+00 -.831E-04 -.281E-03 0.452E-03 -.871E+01 0.222E+02 0.190E+03 0.931E+01 -.277E+02 -.195E+03 -.599E+00 0.547E+01 0.477E+01 -.641E-04 0.630E-04 0.187E-03 0.251E+02 -.555E+02 0.254E+02 -.281E+02 0.625E+02 -.263E+02 0.295E+01 -.710E+01 0.927E+00 -.831E-04 -.281E-03 0.452E-03 -.871E+01 0.222E+02 0.190E+03 0.931E+01 -.277E+02 -.195E+03 -.599E+00 0.547E+01 0.477E+01 -.641E-04 0.630E-04 0.187E-03 -.671E+02 -.219E+02 0.756E+02 0.742E+02 0.236E+02 -.789E+02 -.710E+01 -.170E+01 0.323E+01 -.246E-03 0.365E-06 0.578E-03 0.133E+01 -.289E+01 0.163E+03 -.472E+01 0.344E+01 -.167E+03 0.341E+01 -.565E+00 0.470E+01 -.671E-05 -.446E-04 0.310E-03 -.671E+02 -.219E+02 0.756E+02 0.742E+02 0.236E+02 -.789E+02 -.710E+01 -.170E+01 0.323E+01 -.246E-03 0.366E-06 0.578E-03 0.133E+01 -.289E+01 0.163E+03 -.472E+01 0.344E+01 -.167E+03 0.341E+01 -.565E+00 0.470E+01 -.671E-05 -.446E-04 0.310E-03 0.296E+02 0.251E+02 0.821E+02 -.317E+02 -.289E+02 -.859E+02 0.215E+01 0.374E+01 0.380E+01 -.102E-04 0.298E-03 0.593E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.367E+02 -.116E+03 -.685E+01 -.390E+01 0.161E+01 0.189E-03 0.910E-04 0.376E-03 0.296E+02 0.251E+02 0.821E+02 -.317E+02 -.289E+02 -.859E+02 0.215E+01 0.374E+01 0.380E+01 -.102E-04 0.298E-03 0.593E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.367E+02 -.116E+03 -.685E+01 -.390E+01 0.161E+01 0.189E-03 0.910E-04 0.376E-03 0.301E+01 -.211E+02 -.395E+02 -.419E+01 0.254E+02 0.339E+02 0.119E+01 -.429E+01 0.569E+01 0.147E-03 -.101E-03 -.118E-03 0.158E+02 0.629E+02 -.150E+03 -.161E+02 -.702E+02 0.148E+03 0.297E+00 0.723E+01 0.236E+01 -.202E-03 0.521E-03 0.106E-03 0.301E+01 -.211E+02 -.395E+02 -.419E+01 0.254E+02 0.339E+02 0.119E+01 -.429E+01 0.569E+01 0.147E-03 -.101E-03 -.118E-03 0.158E+02 0.629E+02 -.150E+03 -.161E+02 -.702E+02 0.148E+03 0.297E+00 0.723E+01 0.236E+01 -.202E-03 0.521E-03 0.106E-03 -.503E+02 0.126E+02 -.104E+03 0.567E+02 -.165E+02 0.103E+03 -.634E+01 0.389E+01 0.135E+01 -.136E-04 0.102E-03 -.194E-03 -.508E+02 -.194E+02 -.149E+03 0.571E+02 0.218E+02 0.146E+03 -.628E+01 -.240E+01 0.313E+01 -.548E-03 -.173E-03 0.181E-03 -.503E+02 0.126E+02 -.104E+03 0.567E+02 -.165E+02 0.103E+03 -.634E+01 0.389E+01 0.135E+01 -.136E-04 0.102E-03 -.194E-03 -.508E+02 -.194E+02 -.149E+03 0.571E+02 0.218E+02 0.146E+03 -.628E+01 -.240E+01 0.313E+01 -.548E-03 -.173E-03 0.181E-03 0.475E+02 0.151E+02 -.105E+03 -.535E+02 -.191E+02 0.103E+03 0.599E+01 0.395E+01 0.161E+01 0.895E-04 0.216E-03 -.307E-03 0.514E+02 -.170E+02 -.145E+03 -.579E+02 0.193E+02 0.142E+03 0.644E+01 -.233E+01 0.325E+01 -.449E-03 0.219E-03 -.399E-03 0.475E+02 0.151E+02 -.105E+03 -.535E+02 -.191E+02 0.103E+03 0.599E+01 0.395E+01 0.161E+01 0.895E-04 0.216E-03 -.307E-03 0.514E+02 -.170E+02 -.145E+03 -.579E+02 0.193E+02 0.142E+03 0.644E+01 -.233E+01 0.325E+01 -.449E-03 0.219E-03 -.399E-03 -.352E+01 -.133E+02 -.495E+02 0.461E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.205E-03 -.735E-04 -.452E-04 -.126E+02 0.670E+02 -.154E+03 0.126E+02 -.746E+02 0.152E+03 -.630E-01 0.756E+01 0.198E+01 -.497E-04 -.717E-03 -.419E-03 -.352E+01 -.133E+02 -.495E+02 0.461E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.514E+01 -.205E-03 -.735E-04 -.452E-04 -.126E+02 0.670E+02 -.154E+03 0.126E+02 -.746E+02 0.152E+03 -.630E-01 0.756E+01 0.198E+01 -.497E-04 -.717E-03 -.419E-03 0.661E+02 -.472E+02 -.211E+03 -.727E+02 0.518E+02 0.213E+03 0.668E+01 -.465E+01 -.219E+01 -.163E-03 0.485E-04 0.221E-03 0.374E+02 0.114E+02 -.570E+01 -.440E+02 -.130E+02 0.181E+01 0.662E+01 0.168E+01 0.387E+01 0.452E-04 -.176E-05 -.993E-04 0.661E+02 -.472E+02 -.211E+03 -.727E+02 0.518E+02 0.213E+03 0.668E+01 -.465E+01 -.219E+01 -.163E-03 0.485E-04 0.221E-03 0.374E+02 0.114E+02 -.570E+01 -.440E+02 -.130E+02 0.181E+01 0.662E+01 0.168E+01 0.387E+01 0.452E-04 -.176E-05 -.993E-04 -.154E+02 0.538E+02 -.245E+03 0.170E+02 -.597E+02 0.250E+03 -.155E+01 0.583E+01 -.592E+01 0.171E-03 -.172E-03 0.209E-03 -.332E+02 0.222E+02 -.539E+01 0.395E+02 -.248E+02 0.147E+01 -.632E+01 0.269E+01 0.390E+01 0.134E-03 -.113E-03 -.570E-04 -.154E+02 0.538E+02 -.245E+03 0.170E+02 -.597E+02 0.250E+03 -.155E+01 0.583E+01 -.592E+01 0.171E-03 -.172E-03 0.209E-03 -.332E+02 0.222E+02 -.539E+01 0.395E+02 -.248E+02 0.147E+01 -.632E+01 0.269E+01 0.390E+01 0.134E-03 -.113E-03 -.570E-04 ----------------------------------------------------------------------------------------------- -.278E+01 0.490E+02 0.146E+03 -.405E-12 -.146E-12 0.115E-11 0.279E+01 -.490E+02 -.146E+03 -.860E-02 -.117E-01 0.285E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26054 -0.10536 15.12460 -0.010436 -0.002224 0.004436 3.34469 4.84493 15.12460 -0.010436 -0.002224 0.004436 6.98148 9.12829 21.22505 -0.003360 -0.001581 0.018683 3.37624 4.17799 21.22505 -0.003360 -0.001581 0.018683 3.26232 8.19411 19.01777 -0.013898 -0.049076 0.013645 3.79548 1.50459 12.62464 0.019084 0.083535 0.016282 6.86756 3.24381 19.01777 -0.013898 -0.049076 0.013645 0.19025 6.45488 12.62464 0.019084 0.083535 0.016282 0.90015 2.45682 18.77826 -0.021832 0.016303 -0.000809 6.29641 7.38075 12.29846 -0.043610 0.006519 -0.001290 4.50539 7.40711 18.77826 -0.021832 0.016303 -0.000809 2.69118 2.43046 12.29846 -0.043610 0.006519 -0.001290 3.36701 8.74916 20.48501 -0.007310 0.002922 -0.032770 3.89130 0.34187 11.77843 0.000084 -0.042514 -0.013881 6.97225 3.79886 20.48501 -0.007310 0.002922 -0.032770 0.28607 5.29217 11.77843 0.000084 -0.042514 -0.013881 3.10632 9.33315 18.14342 0.012502 0.045903 -0.040095 3.55292 0.99533 14.09894 -0.004886 -0.038739 -0.012644 6.71156 4.38286 18.14342 0.012502 0.045903 -0.040095 -0.05231 5.94562 14.09894 -0.004886 -0.038739 -0.012644 2.10305 7.27194 18.98805 0.002857 0.015660 -0.021450 5.08804 2.28635 12.69445 0.053450 -0.003619 0.015399 5.70828 2.32164 18.98805 0.002857 0.015660 -0.021450 1.48281 7.23664 12.69445 0.053450 -0.003619 0.015399 1.10448 0.61637 16.54987 -0.023301 0.033513 0.014615 5.40644 8.78137 14.20681 -0.030541 0.053984 0.018009 4.70972 5.56667 16.54987 -0.023301 0.033513 0.014615 1.80121 3.83108 14.20681 -0.030541 0.053984 0.018009 1.83315 5.23453 16.63139 0.037743 0.040236 -0.000095 4.86384 4.60266 13.88187 0.005984 -0.007524 -0.000447 5.43838 0.28423 16.63139 0.037743 0.040236 -0.000095 1.25861 9.55295 13.88187 0.005984 -0.007524 -0.000447 0.52068 7.70666 15.87187 0.027266 0.037371 0.031822 6.70507 1.90376 14.61775 -0.013242 0.017842 -0.033843 4.12591 2.75636 15.87187 0.027266 0.037371 0.031822 3.09984 6.85405 14.61775 -0.013242 0.017842 -0.033843 1.29222 0.58263 20.64873 -0.022371 0.037905 -0.017998 1.29448 7.88842 21.99467 0.007771 -0.012938 0.000597 4.89746 5.53293 20.64873 -0.022371 0.037905 -0.017998 4.89972 2.93813 21.99467 0.007771 -0.012938 0.000597 1.80662 5.49611 20.78957 -0.003340 0.018941 0.005144 1.85990 2.92534 21.99043 -0.000455 -0.026833 0.006042 5.41186 0.54581 20.78957 -0.003340 0.018941 0.005144 5.46514 7.87563 21.99043 -0.000455 -0.026833 0.006042 3.48019 5.11338 23.15347 -0.033690 0.003620 -0.009787 3.31387 3.34385 19.41414 0.005669 -0.021927 -0.042968 7.08543 0.16308 23.15347 -0.033690 0.003620 -0.009787 6.91910 8.29414 19.41414 0.005669 -0.021927 -0.042968 0.90475 1.35007 17.15842 0.025322 -0.028306 -0.001841 5.73406 8.25270 13.36953 0.015774 -0.014722 -0.024127 4.50999 6.30037 17.15842 0.025322 -0.028306 -0.001841 2.12882 3.30241 13.36953 0.015774 -0.014722 -0.024127 1.82675 0.10467 16.95880 0.026341 -0.021513 0.022880 4.71169 9.42914 13.91588 0.031356 -0.010529 0.012094 5.43199 5.05497 16.95880 0.026341 -0.021513 0.022880 1.10645 4.47884 13.91588 0.031356 -0.010529 0.012094 1.09988 4.63837 16.39754 -0.023218 -0.042242 -0.034223 5.71536 5.12788 13.91577 0.013392 0.014287 0.006727 4.70512 9.58867 16.39754 -0.023218 -0.042242 -0.034223 2.11013 0.17758 13.91577 0.013392 0.014287 0.006727 1.43776 6.13645 16.50274 0.031534 -0.050290 0.016285 4.96048 3.84334 13.23516 -0.004447 -0.020390 -0.014281 5.04299 1.18616 16.50274 0.031534 -0.050290 0.016285 1.35525 8.79363 13.23516 -0.004447 -0.020390 -0.014281 1.39776 7.91144 15.46943 -0.019276 -0.002066 -0.001995 6.09877 2.01494 13.78000 0.003455 -0.021733 0.020929 5.00300 2.96114 15.46943 -0.019276 -0.002066 -0.001995 2.49353 6.96524 13.78000 0.003455 -0.021733 0.020929 0.16142 7.02776 15.16296 -0.014210 -0.006325 -0.025239 0.32987 2.38022 14.40892 -0.014457 -0.008773 0.017523 3.76665 2.07747 15.16296 -0.014210 -0.006325 -0.025239 3.93510 7.33052 14.40892 -0.014457 -0.008773 0.017523 1.13509 1.17668 19.85210 0.005460 -0.012411 0.027663 1.26362 6.94730 21.67393 -0.006613 0.013390 0.001956 4.74033 6.12697 19.85210 0.005460 -0.012411 0.027663 4.86886 1.99700 21.67393 -0.006613 0.013390 0.001956 2.12406 0.07136 20.45824 0.008186 -0.023922 -0.012375 2.13899 8.20136 21.56027 -0.045380 0.002555 0.019684 5.72929 5.02165 20.45824 0.008186 -0.023922 -0.012375 5.74422 3.25107 21.56027 -0.045380 0.002555 0.019684 0.99578 4.95760 20.56184 -0.013318 -0.004632 -0.000781 1.01725 3.22254 21.55235 0.021264 -0.021786 0.020911 4.60101 0.00730 20.56184 -0.013318 -0.004632 -0.000781 4.62249 8.17284 21.55235 0.021264 -0.021786 0.020911 1.97411 6.09923 19.98094 -0.004040 0.010976 -0.001076 1.86444 1.97126 21.72665 -0.005365 0.000898 -0.010201 5.57935 1.14893 19.98094 -0.004040 0.010976 -0.001076 5.46967 6.92156 21.72665 -0.005365 0.000898 -0.010201 2.70313 5.63112 23.42661 0.020254 0.011177 0.004265 2.48482 3.12319 18.92388 0.025018 0.022972 0.006217 6.30836 0.68083 23.42661 0.020254 0.011177 0.004265 6.09006 8.07348 18.92388 0.025018 0.022972 0.006217 0.02716 -0.49995 23.84857 -0.002697 -0.009841 0.024073 0.49363 7.95231 18.92231 -0.014473 0.015949 0.008339 3.63239 4.45034 23.84857 -0.002697 -0.009841 0.024073 4.09887 3.00202 18.92231 -0.014473 0.015949 0.008339 ----------------------------------------------------------------------------------- total drift: 0.003909 0.013719 -0.003175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7519093591 eV energy without entropy= -504.7519093571 energy(sigma->0) = -504.75190936 d Force = 0.1922982E-03[-0.211E-04, 0.406E-03] d Energy = 0.2207322E-03-0.284E-04 d Force = 0.1216880E+01[ 0.122E+01, 0.122E+01] d Ewald = 0.1216880E+01 0.218E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1271228E-02 (-0.2436225E-01) number of electron 319.9999991 magnetization augmentation part 24.2953509 magnetization free energy = -0.499435650432E+03 energy without entropy= -0.499435650429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4055489E-03 (-0.4735097E-03) number of electron 319.9999991 magnetization augmentation part 24.2955534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 0.9522 free energy = -0.499436055980E+03 energy without entropy= -0.499436055978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2738310E-04 (-0.8648228E-05) number of electron 319.9999991 magnetization augmentation part 24.2954555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 0.9856 2.0204 free energy = -0.499436028597E+03 energy without entropy= -0.499436028595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3349724E-05 (-0.8488700E-05) number of electron 319.9999991 magnetization augmentation part 24.2954555 magnetization free energy = -0.499436025248E+03 energy without entropy= -0.499436025245E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6654 2 -41.6654 3 -44.5939 4 -44.5939 5-100.1176 6 -96.0158 7-100.1176 8 -96.0158 9 -79.8900 10 -75.6692 11 -79.8900 12 -75.6692 13 -80.2201 14 -75.2938 15 -80.2201 16 -75.2938 17 -79.4494 18 -76.1680 19 -79.4494 20 -76.1680 21 -79.7899 22 -75.9177 23 -79.7899 24 -75.9177 25 -78.5848 26 -77.0991 27 -78.5848 28 -77.0991 29 -78.3724 30 -76.6772 31 -78.3724 32 -76.6772 33 -77.5435 34 -77.2641 35 -77.5435 36 -77.2641 37 -80.7654 38 -80.7439 39 -80.7654 40 -80.7439 41 -80.7044 42 -80.5675 43 -80.7044 44 -80.5675 45 -81.6479 46 -79.9109 47 -81.6479 48 -79.9109 49 -42.5087 50 -39.3995 51 -42.5087 52 -39.3995 53 -42.3887 54 -40.5126 55 -42.3887 56 -40.5126 57 -42.3109 58 -39.8681 59 -42.3109 60 -39.8681 61 -41.7261 62 -39.7776 63 -41.7261 64 -39.7776 65 -41.3701 66 -39.7050 67 -41.3701 68 -39.7050 69 -39.9894 70 -40.9708 71 -39.9894 72 -40.9708 73 -43.7872 74 -44.1919 75 -43.7872 76 -44.1919 77 -44.1485 78 -44.1231 79 -44.1485 80 -44.1231 81 -44.0477 82 -44.0756 83 -44.0477 84 -44.0756 85 -43.4473 86 -44.0781 87 -43.4473 88 -44.0781 89 -45.5097 90 -43.2799 91 -45.5097 92 -43.2799 93 -45.4646 94 -43.2694 95 -45.4646 96 -43.2694 E-fermi : -1.7132 XC(G=0): -4.2489 alpha+bet : -3.1374 Fermi energy: -1.7132498918 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5665 2.00000 2 -28.5487 2.00000 3 -26.3599 2.00000 4 -26.3504 2.00000 5 -25.7291 2.00000 6 -25.6336 2.00000 7 -25.5293 2.00000 8 -25.4453 2.00000 9 -25.4331 2.00000 10 -25.2021 2.00000 11 -25.0764 2.00000 12 -25.0293 2.00000 13 -24.6491 2.00000 14 -24.6378 2.00000 15 -24.4331 2.00000 16 -24.4181 2.00000 17 -24.4110 2.00000 18 -24.3943 2.00000 19 -24.3494 2.00000 20 -24.3440 2.00000 21 -24.1832 2.00000 22 -24.0750 2.00000 23 -23.3419 2.00000 24 -23.3211 2.00000 25 -23.1040 2.00000 26 -23.1037 2.00000 27 -22.1567 2.00000 28 -22.1567 2.00000 29 -21.8125 2.00000 30 -21.8036 2.00000 31 -21.6226 2.00000 32 -21.5431 2.00000 33 -21.3285 2.00000 34 -21.2174 2.00000 35 -20.3691 2.00000 36 -20.3111 2.00000 37 -20.2700 2.00000 38 -20.2393 2.00000 39 -20.1026 2.00000 40 -20.0288 2.00000 41 -14.8842 2.00000 42 -14.4895 2.00000 43 -14.2057 2.00000 44 -14.1816 2.00000 45 -13.8871 2.00000 46 -13.7545 2.00000 47 -13.4944 2.00000 48 -13.1501 2.00000 49 -12.9729 2.00000 50 -12.8868 2.00000 51 -12.8788 2.00000 52 -12.8314 2.00000 53 -12.6025 2.00000 54 -12.5771 2.00000 55 -12.0935 2.00000 56 -11.8778 2.00000 57 -11.7857 2.00000 58 -11.6496 2.00000 59 -11.5937 2.00000 60 -11.3367 2.00000 61 -11.2848 2.00000 62 -11.2425 2.00000 63 -11.0081 2.00000 64 -10.8240 2.00000 65 -10.8016 2.00000 66 -10.7638 2.00000 67 -10.6845 2.00000 68 -10.6815 2.00000 69 -10.6173 2.00000 70 -10.4901 2.00000 71 -10.4371 2.00000 72 -10.2370 2.00000 73 -10.1623 2.00000 74 -10.0541 2.00000 75 -10.0404 2.00000 76 -10.0162 2.00000 77 -9.9823 2.00000 78 -9.7818 2.00000 79 -9.7664 2.00000 80 -9.7629 2.00000 81 -9.7343 2.00000 82 -9.6263 2.00000 83 -9.6141 2.00000 84 -9.4922 2.00000 85 -9.1731 2.00000 86 -8.9010 2.00000 87 -8.7249 2.00000 88 -8.7236 2.00000 89 -8.5181 2.00000 90 -8.5100 2.00000 91 -8.5077 2.00000 92 -8.3757 2.00000 93 -8.3724 2.00000 94 -8.3491 2.00000 95 -8.2228 2.00000 96 -8.1470 2.00000 97 -8.0997 2.00000 98 -8.0582 2.00000 99 -7.9951 2.00000 100 -7.9877 2.00000 101 -7.9188 2.00000 102 -7.9159 2.00000 103 -7.9027 2.00000 104 -7.8613 2.00000 105 -7.8276 2.00000 106 -7.7953 2.00000 107 -7.7732 2.00000 108 -7.7556 2.00000 109 -7.7435 2.00000 110 -7.5321 2.00000 111 -7.5200 2.00000 112 -7.4711 2.00000 113 -7.4523 2.00000 114 -7.3182 2.00000 115 -7.1228 2.00000 116 -6.9345 2.00000 117 -6.8070 2.00000 118 -6.7675 2.00000 119 -6.7656 2.00000 120 -6.7236 2.00000 121 -6.7134 2.00000 122 -6.6976 2.00000 123 -6.4816 2.00000 124 -6.4729 2.00000 125 -6.3602 2.00000 126 -6.3341 2.00000 127 -6.2653 2.00000 128 -6.2559 2.00000 129 -6.2129 2.00000 130 -6.0619 2.00000 131 -6.0483 2.00000 132 -6.0085 2.00000 133 -5.4162 2.00000 134 -5.3220 2.00000 135 -5.3084 2.00000 136 -5.2038 2.00000 137 -5.0129 2.00000 138 -4.9549 2.00000 139 -4.8272 2.00000 140 -4.7489 2.00000 141 -4.4985 2.00000 142 -4.4888 2.00000 143 -4.4154 2.00000 144 -4.2751 2.00000 145 -4.2688 2.00000 146 -4.1444 2.00000 147 -3.9228 2.00000 148 -3.8956 2.00000 149 -3.8044 2.00000 150 -3.7871 2.00000 151 -3.6920 2.00000 152 -3.6700 2.00000 153 -3.5771 2.00000 154 -3.4361 2.00000 155 -2.4438 2.00000 156 -2.3841 2.00000 157 -2.2406 2.00000 158 -2.1387 2.00000 159 -1.9346 2.00000 160 -1.9113 2.00000 161 -1.5193 0.00000 162 -0.3205 0.00000 163 -0.0142 0.00000 164 0.3616 0.00000 165 1.0639 0.00000 166 1.2296 0.00000 167 1.4610 0.00000 168 1.8461 0.00000 169 1.9451 0.00000 170 1.9706 0.00000 171 1.9795 0.00000 172 2.1923 0.00000 173 2.4377 0.00000 174 2.5191 0.00000 175 2.6646 0.00000 176 2.7350 0.00000 177 2.8284 0.00000 178 2.9351 0.00000 179 2.9667 0.00000 180 2.9733 0.00000 181 3.0007 0.00000 182 3.1479 0.00000 183 3.1553 0.00000 184 3.2542 0.00000 185 3.3215 0.00000 186 3.4759 0.00000 187 3.5536 0.00000 188 3.7355 0.00000 189 3.7521 0.00000 190 3.7629 0.00000 191 3.7897 0.00000 192 3.9319 0.00000 193 4.1161 0.00000 194 4.1263 0.00000 195 4.1418 0.00000 196 4.2070 0.00000 197 4.2905 0.00000 198 4.4413 0.00000 199 4.4892 0.00000 200 4.6444 0.00000 201 4.7022 0.00000 202 4.8808 0.00000 203 4.9620 0.00000 204 5.0169 0.00000 205 5.1785 0.00000 206 5.2245 0.00000 207 5.2769 0.00000 208 5.2947 0.00000 209 5.3105 0.00000 210 5.3334 0.00000 211 5.4571 0.00000 212 5.4952 0.00000 213 5.5290 0.00000 214 5.5844 0.00000 215 5.6395 0.00000 216 5.6527 0.00000 217 5.7464 0.00000 218 5.7731 0.00000 219 5.8085 0.00000 220 5.8724 0.00000 221 5.8988 0.00000 222 5.9525 0.00000 223 5.9587 0.00000 224 6.0621 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5599 2.00000 2 -28.5509 2.00000 3 -26.3571 2.00000 4 -26.3523 2.00000 5 -25.7108 2.00000 6 -25.6653 2.00000 7 -25.5041 2.00000 8 -25.4643 2.00000 9 -25.3880 2.00000 10 -25.2731 2.00000 11 -25.0689 2.00000 12 -25.0467 2.00000 13 -24.7024 2.00000 14 -24.6883 2.00000 15 -24.4671 2.00000 16 -24.4522 2.00000 17 -24.4266 2.00000 18 -24.4156 2.00000 19 -24.2410 2.00000 20 -24.2032 2.00000 21 -24.1599 2.00000 22 -24.0762 2.00000 23 -23.3372 2.00000 24 -23.3266 2.00000 25 -23.1046 2.00000 26 -23.1045 2.00000 27 -22.1534 2.00000 28 -22.1531 2.00000 29 -21.8434 2.00000 30 -21.8424 2.00000 31 -21.5772 2.00000 32 -21.5369 2.00000 33 -21.2906 2.00000 34 -21.2387 2.00000 35 -20.3493 2.00000 36 -20.3163 2.00000 37 -20.2772 2.00000 38 -20.2655 2.00000 39 -20.0778 2.00000 40 -20.0412 2.00000 41 -14.8636 2.00000 42 -14.6897 2.00000 43 -14.2000 2.00000 44 -14.1876 2.00000 45 -13.8894 2.00000 46 -13.8076 2.00000 47 -13.3502 2.00000 48 -13.3072 2.00000 49 -13.1211 2.00000 50 -13.0425 2.00000 51 -12.7907 2.00000 52 -12.7662 2.00000 53 -12.5790 2.00000 54 -12.5144 2.00000 55 -12.0037 2.00000 56 -11.9471 2.00000 57 -11.6067 2.00000 58 -11.5247 2.00000 59 -11.5048 2.00000 60 -11.3034 2.00000 61 -11.2441 2.00000 62 -11.2340 2.00000 63 -10.9747 2.00000 64 -10.8409 2.00000 65 -10.8249 2.00000 66 -10.7682 2.00000 67 -10.7131 2.00000 68 -10.6579 2.00000 69 -10.6011 2.00000 70 -10.5102 2.00000 71 -10.3080 2.00000 72 -10.2309 2.00000 73 -10.1110 2.00000 74 -10.0658 2.00000 75 -10.0327 2.00000 76 -9.9995 2.00000 77 -9.9785 2.00000 78 -9.9725 2.00000 79 -9.7757 2.00000 80 -9.7570 2.00000 81 -9.7003 2.00000 82 -9.5968 2.00000 83 -9.5661 2.00000 84 -9.4635 2.00000 85 -9.1214 2.00000 86 -8.8963 2.00000 87 -8.8238 2.00000 88 -8.7430 2.00000 89 -8.5879 2.00000 90 -8.5687 2.00000 91 -8.4023 2.00000 92 -8.3795 2.00000 93 -8.3438 2.00000 94 -8.3070 2.00000 95 -8.2279 2.00000 96 -8.1368 2.00000 97 -8.0939 2.00000 98 -8.0865 2.00000 99 -8.0575 2.00000 100 -8.0495 2.00000 101 -8.0254 2.00000 102 -7.9856 2.00000 103 -7.9465 2.00000 104 -7.8403 2.00000 105 -7.8344 2.00000 106 -7.7895 2.00000 107 -7.7263 2.00000 108 -7.7130 2.00000 109 -7.6645 2.00000 110 -7.5214 2.00000 111 -7.4995 2.00000 112 -7.4922 2.00000 113 -7.4592 2.00000 114 -7.4490 2.00000 115 -7.0712 2.00000 116 -7.0298 2.00000 117 -6.8322 2.00000 118 -6.8176 2.00000 119 -6.7451 2.00000 120 -6.7284 2.00000 121 -6.6761 2.00000 122 -6.6207 2.00000 123 -6.4307 2.00000 124 -6.4061 2.00000 125 -6.3596 2.00000 126 -6.3538 2.00000 127 -6.2889 2.00000 128 -6.2391 2.00000 129 -6.2139 2.00000 130 -6.1748 2.00000 131 -6.1235 2.00000 132 -6.0983 2.00000 133 -5.3976 2.00000 134 -5.3567 2.00000 135 -5.3049 2.00000 136 -5.2212 2.00000 137 -4.9917 2.00000 138 -4.9566 2.00000 139 -4.8131 2.00000 140 -4.7800 2.00000 141 -4.4990 2.00000 142 -4.4871 2.00000 143 -4.3624 2.00000 144 -4.3069 2.00000 145 -4.2716 2.00000 146 -4.2209 2.00000 147 -3.9384 2.00000 148 -3.9308 2.00000 149 -3.7723 2.00000 150 -3.7609 2.00000 151 -3.6926 2.00000 152 -3.6925 2.00000 153 -3.5312 2.00000 154 -3.4614 2.00000 155 -2.4148 2.00000 156 -2.3869 2.00000 157 -2.2118 2.00000 158 -2.1614 2.00000 159 -1.9356 2.00000 160 -1.9247 2.00000 161 -1.1679 0.00000 162 -0.4461 0.00000 163 0.3290 0.00000 164 0.3798 0.00000 165 0.7897 0.00000 166 1.1247 0.00000 167 1.5598 0.00000 168 1.5790 0.00000 169 1.7477 0.00000 170 1.8536 0.00000 171 2.1837 0.00000 172 2.3235 0.00000 173 2.4358 0.00000 174 2.4612 0.00000 175 2.5805 0.00000 176 2.7033 0.00000 177 2.7530 0.00000 178 2.9065 0.00000 179 3.0244 0.00000 180 3.0620 0.00000 181 3.1218 0.00000 182 3.1303 0.00000 183 3.2768 0.00000 184 3.3314 0.00000 185 3.3590 0.00000 186 3.4678 0.00000 187 3.5019 0.00000 188 3.7218 0.00000 189 3.7247 0.00000 190 3.8270 0.00000 191 3.8869 0.00000 192 4.0430 0.00000 193 4.1436 0.00000 194 4.1979 0.00000 195 4.2599 0.00000 196 4.3487 0.00000 197 4.4848 0.00000 198 4.5070 0.00000 199 4.6018 0.00000 200 4.6334 0.00000 201 4.7870 0.00000 202 4.8050 0.00000 203 4.8908 0.00000 204 4.9621 0.00000 205 5.0002 0.00000 206 5.1120 0.00000 207 5.1394 0.00000 208 5.1936 0.00000 209 5.2947 0.00000 210 5.4100 0.00000 211 5.4123 0.00000 212 5.5151 0.00000 213 5.5169 0.00000 214 5.5402 0.00000 215 5.6430 0.00000 216 5.6451 0.00000 217 5.7562 0.00000 218 5.7871 0.00000 219 5.8082 0.00000 220 5.8366 0.00000 221 5.9168 0.00000 222 5.9213 0.00000 223 6.0188 0.00000 224 6.0240 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5577 2.00000 2 -28.5577 2.00000 3 -26.3551 2.00000 4 -26.3551 2.00000 5 -25.6765 2.00000 6 -25.6765 2.00000 7 -25.5464 2.00000 8 -25.5464 2.00000 9 -25.2324 2.00000 10 -25.2324 2.00000 11 -25.0898 2.00000 12 -25.0898 2.00000 13 -24.6412 2.00000 14 -24.6412 2.00000 15 -24.4222 2.00000 16 -24.4222 2.00000 17 -24.4057 2.00000 18 -24.4057 2.00000 19 -24.3482 2.00000 20 -24.3482 2.00000 21 -24.1241 2.00000 22 -24.1241 2.00000 23 -23.3318 2.00000 24 -23.3318 2.00000 25 -23.1040 2.00000 26 -23.1040 2.00000 27 -22.1567 2.00000 28 -22.1567 2.00000 29 -21.8097 2.00000 30 -21.8097 2.00000 31 -21.5804 2.00000 32 -21.5804 2.00000 33 -21.2771 2.00000 34 -21.2771 2.00000 35 -20.3363 2.00000 36 -20.3363 2.00000 37 -20.2539 2.00000 38 -20.2539 2.00000 39 -20.0668 2.00000 40 -20.0668 2.00000 41 -14.7382 2.00000 42 -14.7382 2.00000 43 -14.1942 2.00000 44 -14.1942 2.00000 45 -13.6490 2.00000 46 -13.6490 2.00000 47 -13.4585 2.00000 48 -13.4585 2.00000 49 -12.9207 2.00000 50 -12.9207 2.00000 51 -12.8668 2.00000 52 -12.8668 2.00000 53 -12.6290 2.00000 54 -12.6290 2.00000 55 -11.9374 2.00000 56 -11.9374 2.00000 57 -11.6503 2.00000 58 -11.6503 2.00000 59 -11.5094 2.00000 60 -11.5094 2.00000 61 -11.2783 2.00000 62 -11.2783 2.00000 63 -10.8989 2.00000 64 -10.8989 2.00000 65 -10.7782 2.00000 66 -10.7782 2.00000 67 -10.7370 2.00000 68 -10.7370 2.00000 69 -10.5987 2.00000 70 -10.5987 2.00000 71 -10.3016 2.00000 72 -10.3016 2.00000 73 -10.0884 2.00000 74 -10.0884 2.00000 75 -10.0251 2.00000 76 -10.0251 2.00000 77 -9.8486 2.00000 78 -9.8486 2.00000 79 -9.7388 2.00000 80 -9.7388 2.00000 81 -9.7127 2.00000 82 -9.7127 2.00000 83 -9.5804 2.00000 84 -9.5804 2.00000 85 -8.9890 2.00000 86 -8.9890 2.00000 87 -8.7249 2.00000 88 -8.7249 2.00000 89 -8.5299 2.00000 90 -8.5299 2.00000 91 -8.4662 2.00000 92 -8.4662 2.00000 93 -8.3530 2.00000 94 -8.3530 2.00000 95 -8.1704 2.00000 96 -8.1704 2.00000 97 -8.0802 2.00000 98 -8.0802 2.00000 99 -8.0359 2.00000 100 -8.0359 2.00000 101 -7.9591 2.00000 102 -7.9591 2.00000 103 -7.8595 2.00000 104 -7.8595 2.00000 105 -7.7755 2.00000 106 -7.7755 2.00000 107 -7.7475 2.00000 108 -7.7475 2.00000 109 -7.5590 2.00000 110 -7.5590 2.00000 111 -7.4859 2.00000 112 -7.4859 2.00000 113 -7.4489 2.00000 114 -7.4489 2.00000 115 -7.0808 2.00000 116 -7.0808 2.00000 117 -6.8636 2.00000 118 -6.8636 2.00000 119 -6.7277 2.00000 120 -6.7277 2.00000 121 -6.6776 2.00000 122 -6.6776 2.00000 123 -6.4284 2.00000 124 -6.4284 2.00000 125 -6.3362 2.00000 126 -6.3362 2.00000 127 -6.2420 2.00000 128 -6.2420 2.00000 129 -6.1584 2.00000 130 -6.1584 2.00000 131 -6.0419 2.00000 132 -6.0419 2.00000 133 -5.3468 2.00000 134 -5.3468 2.00000 135 -5.2439 2.00000 136 -5.2439 2.00000 137 -4.9987 2.00000 138 -4.9987 2.00000 139 -4.7853 2.00000 140 -4.7853 2.00000 141 -4.4805 2.00000 142 -4.4805 2.00000 143 -4.3191 2.00000 144 -4.3191 2.00000 145 -4.2550 2.00000 146 -4.2550 2.00000 147 -3.9267 2.00000 148 -3.9267 2.00000 149 -3.7647 2.00000 150 -3.7647 2.00000 151 -3.7106 2.00000 152 -3.7106 2.00000 153 -3.4987 2.00000 154 -3.4987 2.00000 155 -2.4059 2.00000 156 -2.4059 2.00000 157 -2.1891 2.00000 158 -2.1891 2.00000 159 -1.9287 2.00000 160 -1.9287 2.00000 161 -1.0995 0.00000 162 -1.0995 0.00000 163 0.4017 0.00000 164 0.4017 0.00000 165 1.2234 0.00000 166 1.2234 0.00000 167 1.5832 0.00000 168 1.5832 0.00000 169 1.8680 0.00000 170 1.8680 0.00000 171 2.1203 0.00000 172 2.1203 0.00000 173 2.4418 0.00000 174 2.4418 0.00000 175 2.6332 0.00000 176 2.6332 0.00000 177 2.8770 0.00000 178 2.8770 0.00000 179 3.0108 0.00000 180 3.0108 0.00000 181 3.0870 0.00000 182 3.0870 0.00000 183 3.2140 0.00000 184 3.2140 0.00000 185 3.3863 0.00000 186 3.3863 0.00000 187 3.5761 0.00000 188 3.5761 0.00000 189 3.7615 0.00000 190 3.7615 0.00000 191 3.9277 0.00000 192 3.9277 0.00000 193 4.2659 0.00000 194 4.2659 0.00000 195 4.4065 0.00000 196 4.4065 0.00000 197 4.4923 0.00000 198 4.4923 0.00000 199 4.5875 0.00000 200 4.5875 0.00000 201 4.7678 0.00000 202 4.7678 0.00000 203 4.9465 0.00000 204 4.9465 0.00000 205 4.9888 0.00000 206 4.9888 0.00000 207 5.1624 0.00000 208 5.1624 0.00000 209 5.1829 0.00000 210 5.1829 0.00000 211 5.4160 0.00000 212 5.4160 0.00000 213 5.5407 0.00000 214 5.5407 0.00000 215 5.6014 0.00000 216 5.6014 0.00000 217 5.6726 0.00000 218 5.6726 0.00000 219 5.8046 0.00000 220 5.8046 0.00000 221 5.8970 0.00000 222 5.8970 0.00000 223 5.9430 0.00000 224 5.9430 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5555 2.00000 2 -28.5553 2.00000 3 -26.3559 2.00000 4 -26.3534 2.00000 5 -25.6698 2.00000 6 -25.6577 2.00000 7 -25.5709 2.00000 8 -25.5632 2.00000 9 -25.2274 2.00000 10 -25.2126 2.00000 11 -25.1079 2.00000 12 -25.1060 2.00000 13 -24.7054 2.00000 14 -24.7047 2.00000 15 -24.4633 2.00000 16 -24.4511 2.00000 17 -24.4215 2.00000 18 -24.4207 2.00000 19 -24.2277 2.00000 20 -24.2237 2.00000 21 -24.1125 2.00000 22 -24.1078 2.00000 23 -23.3382 2.00000 24 -23.3253 2.00000 25 -23.1058 2.00000 26 -23.1040 2.00000 27 -22.1557 2.00000 28 -22.1510 2.00000 29 -21.8522 2.00000 30 -21.8395 2.00000 31 -21.5624 2.00000 32 -21.5370 2.00000 33 -21.2940 2.00000 34 -21.2439 2.00000 35 -20.3493 2.00000 36 -20.3193 2.00000 37 -20.2706 2.00000 38 -20.2694 2.00000 39 -20.0835 2.00000 40 -20.0350 2.00000 41 -14.8263 2.00000 42 -14.7596 2.00000 43 -14.2041 2.00000 44 -14.1848 2.00000 45 -13.7761 2.00000 46 -13.7359 2.00000 47 -13.4375 2.00000 48 -13.3908 2.00000 49 -13.1171 2.00000 50 -13.0757 2.00000 51 -12.8243 2.00000 52 -12.7435 2.00000 53 -12.5624 2.00000 54 -12.5534 2.00000 55 -11.8853 2.00000 56 -11.7962 2.00000 57 -11.6972 2.00000 58 -11.6541 2.00000 59 -11.4605 2.00000 60 -11.3196 2.00000 61 -11.3164 2.00000 62 -11.1322 2.00000 63 -10.9895 2.00000 64 -10.8677 2.00000 65 -10.7997 2.00000 66 -10.7905 2.00000 67 -10.7287 2.00000 68 -10.6740 2.00000 69 -10.6295 2.00000 70 -10.4729 2.00000 71 -10.2505 2.00000 72 -10.2425 2.00000 73 -10.0886 2.00000 74 -10.0740 2.00000 75 -10.0329 2.00000 76 -9.9939 2.00000 77 -9.9812 2.00000 78 -9.9428 2.00000 79 -9.7451 2.00000 80 -9.6941 2.00000 81 -9.6898 2.00000 82 -9.6824 2.00000 83 -9.5642 2.00000 84 -9.5333 2.00000 85 -9.0629 2.00000 86 -9.0166 2.00000 87 -8.7880 2.00000 88 -8.7627 2.00000 89 -8.6353 2.00000 90 -8.5707 2.00000 91 -8.4132 2.00000 92 -8.3872 2.00000 93 -8.3148 2.00000 94 -8.3090 2.00000 95 -8.1925 2.00000 96 -8.1792 2.00000 97 -8.1256 2.00000 98 -8.1063 2.00000 99 -8.0492 2.00000 100 -8.0364 2.00000 101 -7.9916 2.00000 102 -7.9901 2.00000 103 -7.8967 2.00000 104 -7.8755 2.00000 105 -7.7951 2.00000 106 -7.7568 2.00000 107 -7.6788 2.00000 108 -7.6739 2.00000 109 -7.5728 2.00000 110 -7.5661 2.00000 111 -7.5497 2.00000 112 -7.4655 2.00000 113 -7.4501 2.00000 114 -7.4100 2.00000 115 -7.1728 2.00000 116 -7.0297 2.00000 117 -6.9700 2.00000 118 -6.7726 2.00000 119 -6.7492 2.00000 120 -6.7073 2.00000 121 -6.6639 2.00000 122 -6.6593 2.00000 123 -6.4481 2.00000 124 -6.4176 2.00000 125 -6.3829 2.00000 126 -6.2767 2.00000 127 -6.2743 2.00000 128 -6.2506 2.00000 129 -6.2149 2.00000 130 -6.1762 2.00000 131 -6.1117 2.00000 132 -6.1021 2.00000 133 -5.4125 2.00000 134 -5.3388 2.00000 135 -5.3056 2.00000 136 -5.1938 2.00000 137 -5.0059 2.00000 138 -4.9246 2.00000 139 -4.8204 2.00000 140 -4.8196 2.00000 141 -4.5329 2.00000 142 -4.4174 2.00000 143 -4.3749 2.00000 144 -4.3261 2.00000 145 -4.2530 2.00000 146 -4.2264 2.00000 147 -3.9385 2.00000 148 -3.9249 2.00000 149 -3.8209 2.00000 150 -3.7279 2.00000 151 -3.7047 2.00000 152 -3.7022 2.00000 153 -3.5095 2.00000 154 -3.4605 2.00000 155 -2.4227 2.00000 156 -2.3883 2.00000 157 -2.2212 2.00000 158 -2.1462 2.00000 159 -1.9374 2.00000 160 -1.9189 2.00000 161 -0.9027 0.00000 162 -0.7475 0.00000 163 0.1997 0.00000 164 0.3061 0.00000 165 0.9015 0.00000 166 1.0735 0.00000 167 1.5596 0.00000 168 1.6638 0.00000 169 2.0423 0.00000 170 2.0654 0.00000 171 2.0894 0.00000 172 2.2658 0.00000 173 2.4730 0.00000 174 2.5270 0.00000 175 2.6035 0.00000 176 2.6629 0.00000 177 2.8372 0.00000 178 2.8767 0.00000 179 2.9651 0.00000 180 3.0981 0.00000 181 3.1234 0.00000 182 3.1411 0.00000 183 3.2216 0.00000 184 3.2400 0.00000 185 3.3249 0.00000 186 3.3872 0.00000 187 3.6098 0.00000 188 3.6207 0.00000 189 3.6888 0.00000 190 3.7324 0.00000 191 3.8523 0.00000 192 3.8913 0.00000 193 4.1608 0.00000 194 4.1707 0.00000 195 4.3220 0.00000 196 4.3913 0.00000 197 4.4576 0.00000 198 4.4755 0.00000 199 4.6504 0.00000 200 4.6784 0.00000 201 4.7928 0.00000 202 4.8251 0.00000 203 4.8487 0.00000 204 4.9652 0.00000 205 4.9994 0.00000 206 5.0105 0.00000 207 5.0476 0.00000 208 5.2058 0.00000 209 5.2620 0.00000 210 5.3496 0.00000 211 5.3899 0.00000 212 5.5010 0.00000 213 5.5762 0.00000 214 5.5994 0.00000 215 5.6494 0.00000 216 5.6505 0.00000 217 5.6779 0.00000 218 5.7295 0.00000 219 5.7717 0.00000 220 5.8225 0.00000 221 5.8801 0.00000 222 5.8882 0.00000 223 5.9338 0.00000 224 6.0137 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.976 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.344 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.041 0.017 -0.045 0.015 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.013 -0.003 0.015 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289216 Edisp (eV): -5.31735 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78660.84843 79001.14621-85556.66657 -382.14330 356.18182 316.44174 Hartree 83408.62474 83728.01645-77776.91651 -194.52099 180.85867 186.36705 E(xc) -1470.65003 -1470.26002 -1473.97127 -0.90286 0.87235 0.86487 Local ************************158964.45721 541.94802 -505.81406 -477.95384 n-local -842.96396 -835.62191 -856.93946 -3.15048 0.74199 1.06562 augment 206.62318 209.14940 220.24222 2.21724 -2.03417 -1.51361 Kinetic 6060.82627 6084.38691 6270.28231 36.99845 -30.68579 -26.36365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71791 -6.42100 -5.80812 0.05896 -0.18964 0.02844 ------------------------------------------------------------------------------------- Total 3.30083 1.47110 -2.58154 0.50505 -0.06885 -1.06337 in kB 2.84928 1.26985 -2.22839 0.43596 -0.05943 -0.91791 external pressure = 0.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.403E+01 0.295E+01 0.144E+03 -.346E+01 -.235E+01 -.146E+03 -.566E+00 -.625E+00 0.153E+01 -.510E-03 -.937E-04 0.733E-03 0.403E+01 0.295E+01 0.144E+03 -.346E+01 -.235E+01 -.146E+03 -.566E+00 -.625E+00 0.153E+01 -.510E-03 -.937E-04 0.733E-03 -.577E+00 0.921E+00 -.278E+03 0.314E+00 -.151E+01 0.277E+03 0.261E+00 0.601E+00 0.108E+01 0.572E-03 -.225E-03 0.112E-02 -.577E+00 0.921E+00 -.278E+03 0.314E+00 -.151E+01 0.277E+03 0.261E+00 0.601E+00 0.108E+01 0.572E-03 -.225E-03 0.112E-02 -.104E+02 -.797E+01 -.288E+03 0.892E+01 0.944E+01 0.282E+03 0.150E+01 -.150E+01 0.590E+01 -.255E-02 0.192E-03 0.304E-02 0.473E+01 0.362E+01 0.991E+03 -.594E+01 -.642E+01 -.997E+03 0.121E+01 0.284E+01 0.611E+01 -.680E-03 0.482E-02 -.269E-02 -.104E+02 -.797E+01 -.288E+03 0.892E+01 0.944E+01 0.282E+03 0.150E+01 -.150E+01 0.590E+01 -.255E-02 0.192E-03 0.304E-02 0.473E+01 0.362E+01 0.991E+03 -.594E+01 -.642E+01 -.997E+03 0.121E+01 0.284E+01 0.611E+01 -.680E-03 0.482E-02 -.269E-02 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.106E+02 -.179E-02 0.172E-02 0.583E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 -.603E-02 0.218E-02 -.421E-02 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.106E+02 -.179E-02 0.172E-02 0.583E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 -.603E-02 0.218E-02 -.421E-02 -.167E+02 -.911E+02 -.856E+03 0.188E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 0.150E-02 -.766E-03 0.153E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 0.135E-03 0.120E-02 0.109E-02 -.167E+02 -.911E+02 -.856E+03 0.188E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 0.150E-02 -.766E-03 0.153E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 0.135E-03 0.120E-02 0.109E-02 0.117E+02 -.202E+03 0.361E+02 -.150E+02 0.243E+03 -.670E+02 0.336E+01 -.408E+02 0.309E+02 0.109E-02 0.544E-02 0.681E-03 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.448E+03 0.492E+01 0.133E+02 -.294E+02 0.699E-03 -.133E-02 -.368E-02 0.117E+02 -.202E+03 0.361E+02 -.150E+02 0.243E+03 -.670E+02 0.336E+01 -.408E+02 0.309E+02 0.109E-02 0.544E-02 0.681E-03 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.448E+03 0.492E+01 0.133E+02 -.294E+02 0.699E-03 -.133E-02 -.368E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.743E+01 -.391E-02 -.282E-02 0.308E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.727E+01 0.396E-02 0.221E-03 -.144E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.235E+03 0.343E+02 0.267E+02 0.743E+01 -.391E-02 -.282E-02 0.308E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.339E+02 -.202E+02 0.727E+01 0.396E-02 0.221E-03 -.144E-02 -.653E+01 -.139E+02 0.196E+03 -.824E+01 0.806E+01 -.231E+03 0.148E+02 0.586E+01 0.353E+02 0.343E-03 -.928E-03 0.672E-02 0.151E+02 0.272E+02 0.590E+03 -.593E+01 -.384E+02 -.563E+03 -.921E+01 0.113E+02 -.268E+02 -.460E-03 0.125E-02 0.586E-03 -.653E+01 -.139E+02 0.196E+03 -.824E+01 0.806E+01 -.231E+03 0.148E+02 0.586E+01 0.353E+02 0.343E-03 -.928E-03 0.672E-02 0.151E+02 0.272E+02 0.590E+03 -.593E+01 -.384E+02 -.563E+03 -.921E+01 0.113E+02 -.268E+02 -.460E-03 0.125E-02 0.586E-03 -.397E+02 0.418E+02 0.949E+02 0.765E+02 -.492E+02 -.775E+02 -.368E+02 0.740E+01 -.174E+02 0.207E-02 -.190E-02 0.450E-02 0.452E+02 -.542E+02 0.732E+03 -.680E+02 0.613E+02 -.720E+03 0.229E+02 -.707E+01 -.117E+02 0.154E-03 -.168E-02 -.489E-03 -.397E+02 0.418E+02 0.949E+02 0.765E+02 -.492E+02 -.775E+02 -.368E+02 0.740E+01 -.174E+02 0.207E-02 -.190E-02 0.450E-02 0.452E+02 -.542E+02 0.732E+03 -.680E+02 0.613E+02 -.720E+03 0.229E+02 -.707E+01 -.117E+02 0.154E-03 -.168E-02 -.489E-03 0.563E+02 -.328E+02 0.168E+03 -.766E+02 0.412E+02 -.137E+03 0.204E+02 -.831E+01 -.314E+02 0.864E-03 0.163E-02 0.319E-02 -.562E+02 -.892E+01 0.523E+03 0.427E+02 -.385E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.495E-03 0.255E-03 -.212E-03 0.563E+02 -.328E+02 0.168E+03 -.766E+02 0.412E+02 -.137E+03 0.204E+02 -.831E+01 -.314E+02 0.864E-03 0.163E-02 0.319E-02 -.562E+02 -.892E+01 0.523E+03 0.427E+02 -.385E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.495E-03 0.255E-03 -.212E-03 0.374E+01 -.749E+01 -.751E+03 -.219E+02 0.866E+01 0.779E+03 0.182E+02 -.113E+01 -.280E+02 -.425E-03 0.155E-03 0.441E-02 0.327E+02 0.725E+01 -.108E+04 -.533E+02 0.947E+01 0.111E+04 0.206E+02 -.167E+02 -.274E+02 -.520E-02 -.252E-02 0.719E-02 0.374E+01 -.749E+01 -.751E+03 -.219E+02 0.866E+01 0.779E+03 0.182E+02 -.113E+01 -.280E+02 -.425E-03 0.155E-03 0.441E-02 0.327E+02 0.725E+01 -.108E+04 -.533E+02 0.947E+01 0.111E+04 0.206E+02 -.167E+02 -.274E+02 -.520E-02 -.252E-02 0.719E-02 0.228E+01 0.106E+01 -.787E+03 0.143E+02 0.140E+01 0.814E+03 -.166E+02 -.244E+01 -.267E+02 0.143E-02 0.414E-02 0.229E-02 -.328E+02 0.108E+02 -.108E+04 0.545E+02 0.732E+01 0.111E+04 -.217E+02 -.182E+02 -.267E+02 -.325E-02 -.202E-02 -.114E-02 0.228E+01 0.106E+01 -.787E+03 0.143E+02 0.140E+01 0.814E+03 -.166E+02 -.244E+01 -.267E+02 0.143E-02 0.414E-02 0.229E-02 -.328E+02 0.108E+02 -.108E+04 0.545E+02 0.732E+01 0.111E+04 -.217E+02 -.182E+02 -.267E+02 -.325E-02 -.202E-02 -.114E-02 -.325E+02 -.374E+02 -.110E+04 0.586E+02 0.463E+02 0.107E+04 -.262E+02 -.892E+01 0.326E+02 -.114E-02 0.319E-03 0.309E-02 0.444E+01 -.106E+02 -.394E+03 -.320E+01 0.262E+02 0.418E+03 -.125E+01 -.156E+02 -.243E+02 0.296E-02 -.330E-03 0.394E-02 -.325E+02 -.374E+02 -.110E+04 0.586E+02 0.463E+02 0.107E+04 -.262E+02 -.892E+01 0.326E+02 -.114E-02 0.319E-03 0.309E-02 0.444E+01 -.106E+02 -.394E+03 -.320E+01 0.262E+02 0.418E+03 -.125E+01 -.156E+02 -.243E+02 0.296E-02 -.330E-03 0.394E-02 0.105E+02 -.531E+02 -.241E+02 -.123E+02 0.594E+02 0.292E+02 0.182E+01 -.637E+01 -.507E+01 -.238E-03 0.448E-03 0.115E-02 0.101E+01 0.118E+02 0.174E+03 0.754E+00 -.147E+02 -.178E+03 -.176E+01 0.289E+01 0.457E+01 0.232E-03 -.516E-03 -.960E-03 0.105E+02 -.531E+02 -.241E+02 -.123E+02 0.594E+02 0.292E+02 0.182E+01 -.637E+01 -.507E+01 -.238E-03 0.448E-03 0.115E-02 0.101E+01 0.118E+02 0.174E+03 0.754E+00 -.147E+02 -.178E+03 -.176E+01 0.289E+01 0.457E+01 0.232E-03 -.516E-03 -.960E-03 -.502E+02 0.320E+02 -.515E+01 0.564E+02 -.364E+02 0.851E+01 -.618E+01 0.447E+01 -.332E+01 0.794E-03 -.587E-03 0.138E-02 0.416E+02 -.235E+02 0.134E+03 -.470E+02 0.285E+02 -.136E+03 0.544E+01 -.501E+01 0.219E+01 0.201E-03 -.893E-04 0.856E-04 -.502E+02 0.320E+02 -.515E+01 0.564E+02 -.364E+02 0.851E+01 -.618E+01 0.447E+01 -.332E+01 0.794E-03 -.587E-03 0.138E-02 0.416E+02 -.235E+02 0.134E+03 -.470E+02 0.285E+02 -.136E+03 0.544E+01 -.501E+01 0.219E+01 0.201E-03 -.893E-04 0.856E-04 0.564E+02 0.528E+02 0.481E+02 -.626E+02 -.581E+02 -.501E+02 0.623E+01 0.525E+01 0.199E+01 0.647E-03 0.310E-03 0.103E-02 -.352E+02 -.242E+02 0.113E+03 0.414E+02 0.281E+02 -.113E+03 -.610E+01 -.387E+01 -.300E+00 0.441E-04 0.923E-04 -.172E-03 0.564E+02 0.528E+02 0.481E+02 -.626E+02 -.581E+02 -.501E+02 0.623E+01 0.525E+01 0.199E+01 0.647E-03 0.310E-03 0.103E-02 -.352E+02 -.242E+02 0.113E+03 0.414E+02 0.281E+02 -.113E+03 -.610E+01 -.387E+01 -.300E+00 0.441E-04 0.923E-04 -.172E-03 0.252E+02 -.556E+02 0.253E+02 -.281E+02 0.626E+02 -.262E+02 0.295E+01 -.711E+01 0.919E+00 0.381E-03 -.570E-03 0.976E-03 -.865E+01 0.222E+02 0.190E+03 0.926E+01 -.277E+02 -.195E+03 -.594E+00 0.547E+01 0.477E+01 -.181E-04 -.801E-03 -.612E-03 0.252E+02 -.556E+02 0.253E+02 -.281E+02 0.626E+02 -.262E+02 0.295E+01 -.711E+01 0.919E+00 0.381E-03 -.570E-03 0.976E-03 -.865E+01 0.222E+02 0.190E+03 0.926E+01 -.277E+02 -.195E+03 -.594E+00 0.547E+01 0.477E+01 -.181E-04 -.801E-03 -.612E-03 -.671E+02 -.219E+02 0.757E+02 0.743E+02 0.236E+02 -.790E+02 -.711E+01 -.171E+01 0.324E+01 0.148E-03 -.825E-07 0.436E-03 0.135E+01 -.286E+01 0.163E+03 -.473E+01 0.341E+01 -.167E+03 0.341E+01 -.562E+00 0.470E+01 -.328E-03 0.102E-03 -.545E-03 -.671E+02 -.219E+02 0.757E+02 0.743E+02 0.236E+02 -.790E+02 -.711E+01 -.171E+01 0.324E+01 0.148E-03 -.825E-07 0.436E-03 0.135E+01 -.286E+01 0.163E+03 -.473E+01 0.341E+01 -.167E+03 0.341E+01 -.562E+00 0.470E+01 -.328E-03 0.102E-03 -.545E-03 0.296E+02 0.252E+02 0.822E+02 -.318E+02 -.289E+02 -.860E+02 0.215E+01 0.374E+01 0.380E+01 0.186E-03 0.571E-03 0.586E-03 -.594E+02 -.329E+02 0.115E+03 0.662E+02 0.368E+02 -.116E+03 -.685E+01 -.390E+01 0.161E+01 0.344E-04 0.821E-04 -.454E-04 0.296E+02 0.252E+02 0.822E+02 -.318E+02 -.289E+02 -.860E+02 0.215E+01 0.374E+01 0.380E+01 0.186E-03 0.571E-03 0.586E-03 -.594E+02 -.329E+02 0.115E+03 0.662E+02 0.368E+02 -.116E+03 -.685E+01 -.390E+01 0.161E+01 0.344E-04 0.821E-04 -.454E-04 0.293E+01 -.213E+02 -.396E+02 -.410E+01 0.256E+02 0.340E+02 0.118E+01 -.430E+01 0.569E+01 0.117E-04 -.232E-03 0.114E-02 0.158E+02 0.629E+02 -.150E+03 -.160E+02 -.701E+02 0.147E+03 0.294E+00 0.722E+01 0.238E+01 -.232E-03 0.142E-02 0.109E-02 0.293E+01 -.213E+02 -.396E+02 -.410E+01 0.256E+02 0.340E+02 0.118E+01 -.430E+01 0.569E+01 0.117E-04 -.232E-03 0.114E-02 0.158E+02 0.629E+02 -.150E+03 -.160E+02 -.701E+02 0.147E+03 0.294E+00 0.722E+01 0.238E+01 -.232E-03 0.142E-02 0.109E-02 -.502E+02 0.125E+02 -.104E+03 0.566E+02 -.164E+02 0.103E+03 -.633E+01 0.388E+01 0.134E+01 -.230E-03 0.323E-03 0.691E-03 -.509E+02 -.195E+02 -.149E+03 0.572E+02 0.219E+02 0.146E+03 -.629E+01 -.241E+01 0.313E+01 -.157E-02 -.764E-03 0.143E-02 -.502E+02 0.125E+02 -.104E+03 0.566E+02 -.164E+02 0.103E+03 -.633E+01 0.388E+01 0.134E+01 -.230E-03 0.323E-03 0.691E-03 -.509E+02 -.195E+02 -.149E+03 0.572E+02 0.219E+02 0.146E+03 -.629E+01 -.241E+01 0.313E+01 -.157E-02 -.764E-03 0.143E-02 0.475E+02 0.152E+02 -.105E+03 -.535E+02 -.192E+02 0.103E+03 0.599E+01 0.396E+01 0.160E+01 0.236E-03 0.408E-03 0.483E-03 0.514E+02 -.168E+02 -.145E+03 -.578E+02 0.191E+02 0.142E+03 0.644E+01 -.231E+01 0.327E+01 -.473E-03 0.182E-04 0.233E-03 0.475E+02 0.152E+02 -.105E+03 -.535E+02 -.192E+02 0.103E+03 0.599E+01 0.396E+01 0.160E+01 0.236E-03 0.408E-03 0.483E-03 0.514E+02 -.168E+02 -.145E+03 -.578E+02 0.191E+02 0.142E+03 0.644E+01 -.231E+01 0.327E+01 -.473E-03 0.182E-04 0.233E-03 -.350E+01 -.132E+02 -.494E+02 0.460E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.144E-03 0.222E-03 0.700E-03 -.127E+02 0.670E+02 -.155E+03 0.128E+02 -.746E+02 0.153E+03 -.782E-01 0.756E+01 0.197E+01 -.166E-03 -.966E-03 0.359E-04 -.350E+01 -.132E+02 -.494E+02 0.460E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.144E-03 0.222E-03 0.700E-03 -.127E+02 0.670E+02 -.155E+03 0.128E+02 -.746E+02 0.153E+03 -.782E-01 0.756E+01 0.197E+01 -.166E-03 -.966E-03 0.359E-04 0.660E+02 -.473E+02 -.211E+03 -.726E+02 0.520E+02 0.213E+03 0.667E+01 -.467E+01 -.219E+01 -.227E-03 0.139E-03 0.391E-03 0.375E+02 0.113E+02 -.569E+01 -.441E+02 -.130E+02 0.179E+01 0.662E+01 0.168E+01 0.387E+01 0.601E-03 0.158E-03 0.895E-03 0.660E+02 -.473E+02 -.211E+03 -.726E+02 0.520E+02 0.213E+03 0.667E+01 -.467E+01 -.219E+01 -.227E-03 0.139E-03 0.391E-03 0.375E+02 0.113E+02 -.569E+01 -.441E+02 -.130E+02 0.179E+01 0.662E+01 0.168E+01 0.387E+01 0.601E-03 0.158E-03 0.895E-03 -.154E+02 0.537E+02 -.245E+03 0.169E+02 -.596E+02 0.251E+03 -.154E+01 0.582E+01 -.593E+01 0.195E-03 -.223E-03 0.311E-03 -.332E+02 0.222E+02 -.541E+01 0.395E+02 -.249E+02 0.147E+01 -.633E+01 0.269E+01 0.390E+01 0.124E-03 -.185E-03 0.968E-03 -.154E+02 0.537E+02 -.245E+03 0.169E+02 -.596E+02 0.251E+03 -.154E+01 0.582E+01 -.593E+01 0.195E-03 -.223E-03 0.311E-03 -.332E+02 0.222E+02 -.541E+01 0.395E+02 -.249E+02 0.147E+01 -.633E+01 0.269E+01 0.390E+01 0.124E-03 -.185E-03 0.968E-03 ----------------------------------------------------------------------------------------------- -.270E+01 0.483E+02 0.146E+03 0.554E-12 -.604E-13 -.314E-11 0.274E+01 -.483E+02 -.147E+03 -.209E-01 0.165E-01 0.102E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26116 -0.10528 15.12516 0.001129 -0.002055 -0.001381 3.34408 4.84501 15.12516 0.001129 -0.002055 -0.001381 6.98089 9.12795 21.22558 -0.003523 0.002072 0.013206 3.37566 4.17765 21.22558 -0.003523 0.002072 0.013206 3.26213 8.19440 19.01746 -0.012852 -0.025523 -0.011691 3.79555 1.50509 12.62455 0.015470 0.040158 0.002341 6.86737 3.24411 19.01746 -0.012852 -0.025523 -0.011691 0.19032 6.45539 12.62455 0.015470 0.040158 0.002341 0.89995 2.45721 18.77843 -0.016158 0.011202 0.000155 6.29585 7.38052 12.29828 -0.036085 0.014946 0.002077 4.50519 7.40750 18.77843 -0.016158 0.011202 0.000155 2.69062 2.43023 12.29828 -0.036085 0.014946 0.002077 3.36667 8.74924 20.48443 -0.010342 0.004296 -0.020305 3.89132 0.34178 11.77861 -0.001092 -0.025061 -0.012084 6.97190 3.79895 20.48443 -0.010342 0.004296 -0.020305 0.28608 5.29207 11.77861 -0.001092 -0.025061 -0.012084 3.10725 9.33415 18.14292 0.009168 0.019612 -0.020974 3.55277 0.99483 14.09830 -0.004831 -0.024627 -0.000248 6.71249 4.38386 18.14292 0.009168 0.019612 -0.020974 -0.05247 5.94512 14.09830 -0.004831 -0.024627 -0.000248 2.10269 7.27235 18.98674 0.006104 0.018287 -0.017855 5.08846 2.28588 12.69429 0.047075 0.007293 0.014731 5.70793 2.32205 18.98674 0.006104 0.018287 -0.017855 1.48322 7.23618 12.69429 0.047075 0.007293 0.014731 1.10448 0.61599 16.55093 -0.009490 0.017919 0.014043 5.40667 8.78182 14.20684 -0.019100 0.032991 0.005952 4.70971 5.56629 16.55093 -0.009490 0.017919 0.014043 1.80143 3.83153 14.20684 -0.019100 0.032991 0.005952 1.83379 5.23398 16.63086 0.018242 0.019669 -0.000228 4.86416 4.60201 13.88230 0.008450 0.000883 0.005173 5.43902 0.28369 16.63086 0.018242 0.019669 -0.000228 1.25893 9.55230 13.88230 0.008450 0.000883 0.005173 0.52072 7.70672 15.87175 0.009786 0.031168 0.034937 6.70533 1.90347 14.61752 -0.020529 0.012563 -0.029475 4.12595 2.75643 15.87175 0.009786 0.031168 0.034937 3.10010 6.85376 14.61752 -0.020529 0.012563 -0.029475 1.29196 0.58201 20.64860 -0.006332 0.030199 -0.009714 1.29360 7.88796 21.99628 0.004091 -0.012210 -0.004568 4.89720 5.53230 20.64860 -0.006332 0.030199 -0.009714 4.89884 2.93767 21.99628 0.004091 -0.012210 -0.004568 1.80690 5.49756 20.78953 -0.004784 0.010308 0.010521 1.85889 2.92511 21.98935 0.013743 -0.046921 0.007076 5.41214 0.54727 20.78953 -0.004784 0.010308 0.010521 5.46412 7.87540 21.98935 0.013743 -0.046921 0.007076 3.47929 5.11294 23.15375 -0.019723 -0.009841 -0.005047 3.31439 3.34428 19.41369 -0.009967 -0.013997 -0.026802 7.08452 0.16264 23.15375 -0.019723 -0.009841 -0.005047 6.91963 8.29457 19.41369 -0.009967 -0.013997 -0.026802 0.90562 1.34976 17.15935 0.021056 -0.019473 0.002943 5.73454 8.25203 13.36941 0.010064 -0.004871 -0.013062 4.51086 6.30006 17.15935 0.021056 -0.019473 0.002943 2.12930 3.30173 13.36941 0.010064 -0.004871 -0.013062 1.82683 0.10403 16.96018 0.016232 -0.015356 0.014862 4.71178 9.42889 13.91551 0.025311 -0.004365 0.007635 5.43206 5.05432 16.96018 0.016232 -0.015356 0.014862 1.10655 4.47859 13.91551 0.025311 -0.004365 0.007635 1.09994 4.63830 16.39575 -0.007727 -0.030414 -0.028846 5.71570 5.12806 13.91619 0.002889 0.003196 0.002207 4.70518 9.58859 16.39575 -0.007727 -0.030414 -0.028846 2.11046 0.17777 13.91619 0.002889 0.003196 0.002207 1.43866 6.13590 16.50346 0.028165 -0.039694 0.013436 4.96014 3.84280 13.23528 0.001094 -0.014886 -0.012347 5.04390 1.18561 16.50346 0.028165 -0.039694 0.013436 1.35490 8.79309 13.23528 0.001094 -0.014886 -0.012347 1.39699 7.91197 15.46878 -0.002776 0.002321 -0.007406 6.09880 2.01422 13.77989 0.007299 -0.019045 0.021761 5.00222 2.96168 15.46878 -0.002776 0.002321 -0.007406 2.49356 6.96451 13.77989 0.007299 -0.019045 0.021761 0.16126 7.02830 15.16264 -0.014570 -0.009459 -0.021148 0.32998 2.37993 14.40899 -0.009437 -0.005016 0.013611 3.76649 2.07800 15.16264 -0.014570 -0.009459 -0.021148 3.93521 7.33022 14.40899 -0.009437 -0.005016 0.013611 1.13596 1.17746 19.85307 0.001020 -0.012337 0.018978 1.26320 6.94735 21.67369 -0.006398 0.011922 0.004203 4.74120 6.12776 19.85307 0.001020 -0.012337 0.018978 4.86843 1.99705 21.67369 -0.006398 0.011922 0.004203 2.12444 0.07093 20.45845 -0.004019 -0.018503 -0.011731 2.13751 8.20168 21.56184 -0.038321 0.004655 0.018338 5.72967 5.02122 20.45845 -0.004019 -0.018503 -0.011731 5.74274 3.25139 21.56184 -0.038321 0.004655 0.018338 0.99612 4.95875 20.56264 -0.014347 -0.004374 -0.004695 1.01668 3.22001 21.54941 0.010154 -0.012102 0.017173 4.60136 0.00846 20.56264 -0.014347 -0.004374 -0.004695 4.62192 8.17031 21.54941 0.010154 -0.012102 0.017173 1.97410 6.10028 19.98064 -0.004138 0.011203 -0.005567 1.86545 1.97036 21.72672 -0.006929 0.015822 -0.005211 5.57933 1.14998 19.98064 -0.004138 0.011203 -0.005567 5.47069 6.92065 21.72672 -0.006929 0.015822 -0.005211 2.70389 5.63262 23.42706 0.010417 0.017143 0.007141 2.48528 3.12433 18.92339 0.024447 0.021181 0.003923 6.30913 0.68233 23.42706 0.010417 0.017143 0.007141 6.09051 8.07462 18.92339 0.024447 0.021181 0.003923 0.02621 -0.49969 23.84984 -0.005077 -0.001527 0.015050 0.49392 7.95283 18.92215 -0.002856 0.010648 -0.001089 3.63145 4.45061 23.84984 -0.005077 -0.001527 0.015050 4.09915 3.00253 18.92215 -0.002856 0.010648 -0.001089 ----------------------------------------------------------------------------------- total drift: 0.012009 0.012688 0.016432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7533798266 eV energy without entropy= -504.7533798238 energy(sigma->0) = -504.75337983 d Force = 0.1396504E-02[ 0.110E-02, 0.169E-02] d Energy = 0.1470468E-02-0.740E-04 d Force = 0.1269372E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1269372E+01 0.810E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001470 1 .order -0.001397 -0.001689 -0.001104 (g-gl).g = 0.687E-02 g.g = 0.705E-02 gl.gl = 0.543E-02 g(Force) = 0.705E-02 g(Stress)= 0.000E+00 ortho =-0.972E-04 gamma = 1.26511 trial = 0.24382 opt step = 0.43840 (harmonic = 0.70364) maximal distance =0.00289654 next E = -504.753858 (d E = -0.00195) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6882773E-03 (-0.1556179E-01) number of electron 319.9999992 magnetization augmentation part 24.2951217 magnetization free energy = -0.499436716875E+03 energy without entropy= -0.499436716872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2603501E-03 (-0.3086202E-03) number of electron 319.9999992 magnetization augmentation part 24.2953012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.499436977225E+03 energy without entropy= -0.499436977222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1743456E-04 (-0.5840698E-05) number of electron 319.9999992 magnetization augmentation part 24.2952154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 0.9714 2.0422 free energy = -0.499436959790E+03 energy without entropy= -0.499436959787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1806595E-05 (-0.5877272E-05) number of electron 319.9999992 magnetization augmentation part 24.2952154 magnetization free energy = -0.499436957984E+03 energy without entropy= -0.499436957979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6617 2 -41.6617 3 -44.5976 4 -44.5976 5-100.1169 6 -96.0137 7-100.1169 8 -96.0137 9 -79.8886 10 -75.6705 11 -79.8886 12 -75.6705 13 -80.2215 14 -75.2867 15 -80.2215 16 -75.2867 17 -79.4459 18 -76.1649 19 -79.4459 20 -76.1649 21 -79.7909 22 -75.9187 23 -79.7909 24 -75.9187 25 -78.5807 26 -77.0949 27 -78.5807 28 -77.0949 29 -78.3724 30 -76.6718 31 -78.3724 32 -76.6718 33 -77.5414 34 -77.2611 35 -77.5414 36 -77.2611 37 -80.7656 38 -80.7489 39 -80.7656 40 -80.7489 41 -80.7081 42 -80.5701 43 -80.7081 44 -80.5701 45 -81.6509 46 -79.9116 47 -81.6509 48 -79.9116 49 -42.5073 50 -39.3912 51 -42.5073 52 -39.3912 53 -42.3814 54 -40.5108 55 -42.3814 56 -40.5108 57 -42.3053 58 -39.8590 59 -42.3053 60 -39.8590 61 -41.7282 62 -39.7736 63 -41.7282 64 -39.7736 65 -41.3709 66 -39.7032 67 -41.3709 68 -39.7032 69 -39.9883 70 -40.9700 71 -39.9883 72 -40.9700 73 -43.7893 74 -44.1943 75 -43.7893 76 -44.1943 77 -44.1453 78 -44.1307 79 -44.1453 80 -44.1307 81 -44.0521 82 -44.0788 83 -44.0521 84 -44.0788 85 -43.4503 86 -44.0785 87 -43.4503 88 -44.0785 89 -45.5148 90 -43.2810 91 -45.5148 92 -43.2810 93 -45.4656 94 -43.2727 95 -45.4656 96 -43.2727 E-fermi : -1.7133 XC(G=0): -4.2439 alpha+bet : -3.1374 Fermi energy: -1.7133176210 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5650 2.00000 2 -28.5472 2.00000 3 -26.3627 2.00000 4 -26.3531 2.00000 5 -25.7320 2.00000 6 -25.6374 2.00000 7 -25.5304 2.00000 8 -25.4476 2.00000 9 -25.4359 2.00000 10 -25.2047 2.00000 11 -25.0788 2.00000 12 -25.0318 2.00000 13 -24.6488 2.00000 14 -24.6372 2.00000 15 -24.4310 2.00000 16 -24.4181 2.00000 17 -24.4089 2.00000 18 -24.3939 2.00000 19 -24.3477 2.00000 20 -24.3422 2.00000 21 -24.1842 2.00000 22 -24.0772 2.00000 23 -23.3381 2.00000 24 -23.3171 2.00000 25 -23.1030 2.00000 26 -23.1029 2.00000 27 -22.1559 2.00000 28 -22.1559 2.00000 29 -21.8100 2.00000 30 -21.8012 2.00000 31 -21.6182 2.00000 32 -21.5385 2.00000 33 -21.3221 2.00000 34 -21.2104 2.00000 35 -20.3654 2.00000 36 -20.3051 2.00000 37 -20.2716 2.00000 38 -20.2404 2.00000 39 -20.0981 2.00000 40 -20.0262 2.00000 41 -14.8844 2.00000 42 -14.4894 2.00000 43 -14.2093 2.00000 44 -14.1852 2.00000 45 -13.8886 2.00000 46 -13.7554 2.00000 47 -13.4960 2.00000 48 -13.1515 2.00000 49 -12.9756 2.00000 50 -12.8891 2.00000 51 -12.8805 2.00000 52 -12.8320 2.00000 53 -12.6047 2.00000 54 -12.5804 2.00000 55 -12.0939 2.00000 56 -11.8763 2.00000 57 -11.7864 2.00000 58 -11.6469 2.00000 59 -11.5919 2.00000 60 -11.3386 2.00000 61 -11.2881 2.00000 62 -11.2431 2.00000 63 -11.0068 2.00000 64 -10.8221 2.00000 65 -10.7996 2.00000 66 -10.7634 2.00000 67 -10.6829 2.00000 68 -10.6799 2.00000 69 -10.6170 2.00000 70 -10.4921 2.00000 71 -10.4388 2.00000 72 -10.2403 2.00000 73 -10.1648 2.00000 74 -10.0541 2.00000 75 -10.0410 2.00000 76 -10.0185 2.00000 77 -9.9803 2.00000 78 -9.7782 2.00000 79 -9.7678 2.00000 80 -9.7628 2.00000 81 -9.7305 2.00000 82 -9.6237 2.00000 83 -9.6153 2.00000 84 -9.4897 2.00000 85 -9.1714 2.00000 86 -8.9003 2.00000 87 -8.7247 2.00000 88 -8.7212 2.00000 89 -8.5198 2.00000 90 -8.5092 2.00000 91 -8.5077 2.00000 92 -8.3766 2.00000 93 -8.3733 2.00000 94 -8.3504 2.00000 95 -8.2228 2.00000 96 -8.1452 2.00000 97 -8.0992 2.00000 98 -8.0566 2.00000 99 -7.9950 2.00000 100 -7.9887 2.00000 101 -7.9189 2.00000 102 -7.9177 2.00000 103 -7.9062 2.00000 104 -7.8609 2.00000 105 -7.8302 2.00000 106 -7.7938 2.00000 107 -7.7729 2.00000 108 -7.7555 2.00000 109 -7.7442 2.00000 110 -7.5346 2.00000 111 -7.5194 2.00000 112 -7.4700 2.00000 113 -7.4549 2.00000 114 -7.3167 2.00000 115 -7.1213 2.00000 116 -6.9329 2.00000 117 -6.8043 2.00000 118 -6.7644 2.00000 119 -6.7627 2.00000 120 -6.7226 2.00000 121 -6.7091 2.00000 122 -6.6979 2.00000 123 -6.4795 2.00000 124 -6.4686 2.00000 125 -6.3591 2.00000 126 -6.3324 2.00000 127 -6.2633 2.00000 128 -6.2547 2.00000 129 -6.2118 2.00000 130 -6.0602 2.00000 131 -6.0449 2.00000 132 -6.0067 2.00000 133 -5.4125 2.00000 134 -5.3182 2.00000 135 -5.3072 2.00000 136 -5.2031 2.00000 137 -5.0100 2.00000 138 -4.9523 2.00000 139 -4.8242 2.00000 140 -4.7457 2.00000 141 -4.4953 2.00000 142 -4.4857 2.00000 143 -4.4132 2.00000 144 -4.2725 2.00000 145 -4.2666 2.00000 146 -4.1418 2.00000 147 -3.9199 2.00000 148 -3.8927 2.00000 149 -3.8021 2.00000 150 -3.7849 2.00000 151 -3.6903 2.00000 152 -3.6668 2.00000 153 -3.5727 2.00000 154 -3.4314 2.00000 155 -2.4431 2.00000 156 -2.3836 2.00000 157 -2.2354 2.00000 158 -2.1342 2.00000 159 -1.9322 2.00000 160 -1.9088 2.00000 161 -1.5221 0.00000 162 -0.3228 0.00000 163 -0.0164 0.00000 164 0.3582 0.00000 165 1.0616 0.00000 166 1.2293 0.00000 167 1.4575 0.00000 168 1.8459 0.00000 169 1.9416 0.00000 170 1.9695 0.00000 171 1.9795 0.00000 172 2.1938 0.00000 173 2.4371 0.00000 174 2.5182 0.00000 175 2.6650 0.00000 176 2.7363 0.00000 177 2.8288 0.00000 178 2.9374 0.00000 179 2.9664 0.00000 180 2.9721 0.00000 181 2.9999 0.00000 182 3.1490 0.00000 183 3.1527 0.00000 184 3.2549 0.00000 185 3.3202 0.00000 186 3.4766 0.00000 187 3.5571 0.00000 188 3.7402 0.00000 189 3.7566 0.00000 190 3.7598 0.00000 191 3.7918 0.00000 192 3.9303 0.00000 193 4.1180 0.00000 194 4.1242 0.00000 195 4.1433 0.00000 196 4.2079 0.00000 197 4.2932 0.00000 198 4.4447 0.00000 199 4.5003 0.00000 200 4.6408 0.00000 201 4.7033 0.00000 202 4.8882 0.00000 203 4.9594 0.00000 204 5.0192 0.00000 205 5.1818 0.00000 206 5.2239 0.00000 207 5.2764 0.00000 208 5.2967 0.00000 209 5.3125 0.00000 210 5.3419 0.00000 211 5.4593 0.00000 212 5.4947 0.00000 213 5.5326 0.00000 214 5.5860 0.00000 215 5.6425 0.00000 216 5.6593 0.00000 217 5.7435 0.00000 218 5.7774 0.00000 219 5.8054 0.00000 220 5.8723 0.00000 221 5.8998 0.00000 222 5.9578 0.00000 223 5.9593 0.00000 224 6.0639 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5584 2.00000 2 -28.5494 2.00000 3 -26.3599 2.00000 4 -26.3551 2.00000 5 -25.7137 2.00000 6 -25.6686 2.00000 7 -25.5057 2.00000 8 -25.4665 2.00000 9 -25.3907 2.00000 10 -25.2756 2.00000 11 -25.0714 2.00000 12 -25.0492 2.00000 13 -24.7033 2.00000 14 -24.6889 2.00000 15 -24.4636 2.00000 16 -24.4488 2.00000 17 -24.4245 2.00000 18 -24.4135 2.00000 19 -24.2414 2.00000 20 -24.2043 2.00000 21 -24.1606 2.00000 22 -24.0779 2.00000 23 -23.3333 2.00000 24 -23.3226 2.00000 25 -23.1036 2.00000 26 -23.1036 2.00000 27 -22.1527 2.00000 28 -22.1524 2.00000 29 -21.8409 2.00000 30 -21.8398 2.00000 31 -21.5727 2.00000 32 -21.5324 2.00000 33 -21.2842 2.00000 34 -21.2318 2.00000 35 -20.3461 2.00000 36 -20.3113 2.00000 37 -20.2772 2.00000 38 -20.2660 2.00000 39 -20.0742 2.00000 40 -20.0384 2.00000 41 -14.8638 2.00000 42 -14.6898 2.00000 43 -14.2036 2.00000 44 -14.1912 2.00000 45 -13.8907 2.00000 46 -13.8086 2.00000 47 -13.3518 2.00000 48 -13.3088 2.00000 49 -13.1226 2.00000 50 -13.0435 2.00000 51 -12.7932 2.00000 52 -12.7688 2.00000 53 -12.5809 2.00000 54 -12.5164 2.00000 55 -12.0037 2.00000 56 -11.9462 2.00000 57 -11.6062 2.00000 58 -11.5240 2.00000 59 -11.5040 2.00000 60 -11.3032 2.00000 61 -11.2463 2.00000 62 -11.2356 2.00000 63 -10.9734 2.00000 64 -10.8391 2.00000 65 -10.8231 2.00000 66 -10.7662 2.00000 67 -10.7115 2.00000 68 -10.6568 2.00000 69 -10.6024 2.00000 70 -10.5123 2.00000 71 -10.3103 2.00000 72 -10.2344 2.00000 73 -10.1130 2.00000 74 -10.0683 2.00000 75 -10.0348 2.00000 76 -9.9979 2.00000 77 -9.9799 2.00000 78 -9.9703 2.00000 79 -9.7719 2.00000 80 -9.7533 2.00000 81 -9.7002 2.00000 82 -9.5973 2.00000 83 -9.5637 2.00000 84 -9.4610 2.00000 85 -9.1196 2.00000 86 -8.8951 2.00000 87 -8.8226 2.00000 88 -8.7435 2.00000 89 -8.5879 2.00000 90 -8.5677 2.00000 91 -8.4042 2.00000 92 -8.3811 2.00000 93 -8.3445 2.00000 94 -8.3073 2.00000 95 -8.2283 2.00000 96 -8.1365 2.00000 97 -8.0937 2.00000 98 -8.0850 2.00000 99 -8.0578 2.00000 100 -8.0482 2.00000 101 -8.0265 2.00000 102 -7.9872 2.00000 103 -7.9472 2.00000 104 -7.8408 2.00000 105 -7.8348 2.00000 106 -7.7890 2.00000 107 -7.7249 2.00000 108 -7.7162 2.00000 109 -7.6664 2.00000 110 -7.5200 2.00000 111 -7.5008 2.00000 112 -7.4924 2.00000 113 -7.4582 2.00000 114 -7.4496 2.00000 115 -7.0694 2.00000 116 -7.0276 2.00000 117 -6.8295 2.00000 118 -6.8149 2.00000 119 -6.7447 2.00000 120 -6.7284 2.00000 121 -6.6728 2.00000 122 -6.6174 2.00000 123 -6.4294 2.00000 124 -6.4034 2.00000 125 -6.3576 2.00000 126 -6.3518 2.00000 127 -6.2865 2.00000 128 -6.2374 2.00000 129 -6.2124 2.00000 130 -6.1722 2.00000 131 -6.1217 2.00000 132 -6.0956 2.00000 133 -5.3941 2.00000 134 -5.3532 2.00000 135 -5.3036 2.00000 136 -5.2200 2.00000 137 -4.9889 2.00000 138 -4.9539 2.00000 139 -4.8103 2.00000 140 -4.7771 2.00000 141 -4.4960 2.00000 142 -4.4838 2.00000 143 -4.3603 2.00000 144 -4.3044 2.00000 145 -4.2693 2.00000 146 -4.2184 2.00000 147 -3.9356 2.00000 148 -3.9281 2.00000 149 -3.7697 2.00000 150 -3.7584 2.00000 151 -3.6907 2.00000 152 -3.6897 2.00000 153 -3.5267 2.00000 154 -3.4568 2.00000 155 -2.4142 2.00000 156 -2.3863 2.00000 157 -2.2068 2.00000 158 -2.1567 2.00000 159 -1.9331 2.00000 160 -1.9222 2.00000 161 -1.1708 0.00000 162 -0.4487 0.00000 163 0.3265 0.00000 164 0.3765 0.00000 165 0.7868 0.00000 166 1.1227 0.00000 167 1.5571 0.00000 168 1.5765 0.00000 169 1.7474 0.00000 170 1.8519 0.00000 171 2.1818 0.00000 172 2.3242 0.00000 173 2.4368 0.00000 174 2.4610 0.00000 175 2.5801 0.00000 176 2.7051 0.00000 177 2.7522 0.00000 178 2.9071 0.00000 179 3.0252 0.00000 180 3.0635 0.00000 181 3.1209 0.00000 182 3.1309 0.00000 183 3.2764 0.00000 184 3.3327 0.00000 185 3.3586 0.00000 186 3.4723 0.00000 187 3.5034 0.00000 188 3.7196 0.00000 189 3.7266 0.00000 190 3.8301 0.00000 191 3.8889 0.00000 192 4.0452 0.00000 193 4.1423 0.00000 194 4.2057 0.00000 195 4.2637 0.00000 196 4.3510 0.00000 197 4.4876 0.00000 198 4.5090 0.00000 199 4.6085 0.00000 200 4.6325 0.00000 201 4.7921 0.00000 202 4.8079 0.00000 203 4.8906 0.00000 204 4.9614 0.00000 205 4.9991 0.00000 206 5.1139 0.00000 207 5.1477 0.00000 208 5.1945 0.00000 209 5.2985 0.00000 210 5.4116 0.00000 211 5.4166 0.00000 212 5.5180 0.00000 213 5.5189 0.00000 214 5.5417 0.00000 215 5.6510 0.00000 216 5.6517 0.00000 217 5.7572 0.00000 218 5.7881 0.00000 219 5.8090 0.00000 220 5.8377 0.00000 221 5.9189 0.00000 222 5.9218 0.00000 223 6.0204 0.00000 224 6.0247 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5562 2.00000 2 -28.5562 2.00000 3 -26.3578 2.00000 4 -26.3578 2.00000 5 -25.6797 2.00000 6 -25.6797 2.00000 7 -25.5484 2.00000 8 -25.5484 2.00000 9 -25.2349 2.00000 10 -25.2349 2.00000 11 -25.0923 2.00000 12 -25.0923 2.00000 13 -24.6408 2.00000 14 -24.6408 2.00000 15 -24.4200 2.00000 16 -24.4200 2.00000 17 -24.4056 2.00000 18 -24.4056 2.00000 19 -24.3462 2.00000 20 -24.3462 2.00000 21 -24.1258 2.00000 22 -24.1258 2.00000 23 -23.3279 2.00000 24 -23.3279 2.00000 25 -23.1031 2.00000 26 -23.1031 2.00000 27 -22.1559 2.00000 28 -22.1559 2.00000 29 -21.8072 2.00000 30 -21.8072 2.00000 31 -21.5759 2.00000 32 -21.5759 2.00000 33 -21.2704 2.00000 34 -21.2704 2.00000 35 -20.3315 2.00000 36 -20.3315 2.00000 37 -20.2550 2.00000 38 -20.2550 2.00000 39 -20.0634 2.00000 40 -20.0634 2.00000 41 -14.7383 2.00000 42 -14.7383 2.00000 43 -14.1979 2.00000 44 -14.1979 2.00000 45 -13.6505 2.00000 46 -13.6505 2.00000 47 -13.4592 2.00000 48 -13.4592 2.00000 49 -12.9230 2.00000 50 -12.9230 2.00000 51 -12.8688 2.00000 52 -12.8688 2.00000 53 -12.6313 2.00000 54 -12.6313 2.00000 55 -11.9371 2.00000 56 -11.9371 2.00000 57 -11.6488 2.00000 58 -11.6488 2.00000 59 -11.5091 2.00000 60 -11.5091 2.00000 61 -11.2806 2.00000 62 -11.2806 2.00000 63 -10.8975 2.00000 64 -10.8975 2.00000 65 -10.7765 2.00000 66 -10.7765 2.00000 67 -10.7350 2.00000 68 -10.7350 2.00000 69 -10.6005 2.00000 70 -10.6005 2.00000 71 -10.3042 2.00000 72 -10.3042 2.00000 73 -10.0906 2.00000 74 -10.0906 2.00000 75 -10.0233 2.00000 76 -10.0233 2.00000 77 -9.8508 2.00000 78 -9.8508 2.00000 79 -9.7387 2.00000 80 -9.7387 2.00000 81 -9.7092 2.00000 82 -9.7092 2.00000 83 -9.5776 2.00000 84 -9.5776 2.00000 85 -8.9873 2.00000 86 -8.9873 2.00000 87 -8.7244 2.00000 88 -8.7244 2.00000 89 -8.5302 2.00000 90 -8.5302 2.00000 91 -8.4670 2.00000 92 -8.4670 2.00000 93 -8.3543 2.00000 94 -8.3543 2.00000 95 -8.1703 2.00000 96 -8.1703 2.00000 97 -8.0784 2.00000 98 -8.0784 2.00000 99 -8.0369 2.00000 100 -8.0369 2.00000 101 -7.9584 2.00000 102 -7.9584 2.00000 103 -7.8619 2.00000 104 -7.8619 2.00000 105 -7.7763 2.00000 106 -7.7763 2.00000 107 -7.7483 2.00000 108 -7.7483 2.00000 109 -7.5574 2.00000 110 -7.5574 2.00000 111 -7.4884 2.00000 112 -7.4884 2.00000 113 -7.4477 2.00000 114 -7.4477 2.00000 115 -7.0789 2.00000 116 -7.0789 2.00000 117 -6.8607 2.00000 118 -6.8607 2.00000 119 -6.7282 2.00000 120 -6.7282 2.00000 121 -6.6734 2.00000 122 -6.6734 2.00000 123 -6.4260 2.00000 124 -6.4260 2.00000 125 -6.3353 2.00000 126 -6.3353 2.00000 127 -6.2405 2.00000 128 -6.2405 2.00000 129 -6.1546 2.00000 130 -6.1546 2.00000 131 -6.0404 2.00000 132 -6.0404 2.00000 133 -5.3430 2.00000 134 -5.3430 2.00000 135 -5.2432 2.00000 136 -5.2432 2.00000 137 -4.9959 2.00000 138 -4.9959 2.00000 139 -4.7822 2.00000 140 -4.7822 2.00000 141 -4.4774 2.00000 142 -4.4774 2.00000 143 -4.3169 2.00000 144 -4.3169 2.00000 145 -4.2524 2.00000 146 -4.2524 2.00000 147 -3.9240 2.00000 148 -3.9240 2.00000 149 -3.7620 2.00000 150 -3.7620 2.00000 151 -3.7084 2.00000 152 -3.7084 2.00000 153 -3.4942 2.00000 154 -3.4942 2.00000 155 -2.4053 2.00000 156 -2.4053 2.00000 157 -2.1843 2.00000 158 -2.1843 2.00000 159 -1.9262 2.00000 160 -1.9262 2.00000 161 -1.1023 0.00000 162 -1.1023 0.00000 163 0.3992 0.00000 164 0.3992 0.00000 165 1.2215 0.00000 166 1.2215 0.00000 167 1.5813 0.00000 168 1.5813 0.00000 169 1.8676 0.00000 170 1.8676 0.00000 171 2.1192 0.00000 172 2.1192 0.00000 173 2.4409 0.00000 174 2.4409 0.00000 175 2.6353 0.00000 176 2.6353 0.00000 177 2.8781 0.00000 178 2.8781 0.00000 179 3.0116 0.00000 180 3.0116 0.00000 181 3.0859 0.00000 182 3.0859 0.00000 183 3.2156 0.00000 184 3.2156 0.00000 185 3.3829 0.00000 186 3.3829 0.00000 187 3.5789 0.00000 188 3.5789 0.00000 189 3.7645 0.00000 190 3.7645 0.00000 191 3.9271 0.00000 192 3.9271 0.00000 193 4.2678 0.00000 194 4.2678 0.00000 195 4.4097 0.00000 196 4.4097 0.00000 197 4.4937 0.00000 198 4.4937 0.00000 199 4.5890 0.00000 200 4.5890 0.00000 201 4.7665 0.00000 202 4.7665 0.00000 203 4.9479 0.00000 204 4.9479 0.00000 205 4.9916 0.00000 206 4.9916 0.00000 207 5.1640 0.00000 208 5.1640 0.00000 209 5.1828 0.00000 210 5.1828 0.00000 211 5.4191 0.00000 212 5.4191 0.00000 213 5.5419 0.00000 214 5.5419 0.00000 215 5.6035 0.00000 216 5.6035 0.00000 217 5.6749 0.00000 218 5.6749 0.00000 219 5.8067 0.00000 220 5.8067 0.00000 221 5.9002 0.00000 222 5.9002 0.00000 223 5.9470 0.00000 224 5.9470 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5540 2.00000 2 -28.5538 2.00000 3 -26.3586 2.00000 4 -26.3561 2.00000 5 -25.6731 2.00000 6 -25.6615 2.00000 7 -25.5725 2.00000 8 -25.5649 2.00000 9 -25.2301 2.00000 10 -25.2147 2.00000 11 -25.1113 2.00000 12 -25.1077 2.00000 13 -24.7063 2.00000 14 -24.7053 2.00000 15 -24.4597 2.00000 16 -24.4476 2.00000 17 -24.4194 2.00000 18 -24.4186 2.00000 19 -24.2285 2.00000 20 -24.2241 2.00000 21 -24.1134 2.00000 22 -24.1097 2.00000 23 -23.3343 2.00000 24 -23.3213 2.00000 25 -23.1049 2.00000 26 -23.1030 2.00000 27 -22.1550 2.00000 28 -22.1502 2.00000 29 -21.8495 2.00000 30 -21.8371 2.00000 31 -21.5582 2.00000 32 -21.5322 2.00000 33 -21.2876 2.00000 34 -21.2370 2.00000 35 -20.3461 2.00000 36 -20.3145 2.00000 37 -20.2710 2.00000 38 -20.2692 2.00000 39 -20.0799 2.00000 40 -20.0323 2.00000 41 -14.8265 2.00000 42 -14.7598 2.00000 43 -14.2077 2.00000 44 -14.1884 2.00000 45 -13.7778 2.00000 46 -13.7371 2.00000 47 -13.4388 2.00000 48 -13.3914 2.00000 49 -13.1186 2.00000 50 -13.0773 2.00000 51 -12.8266 2.00000 52 -12.7462 2.00000 53 -12.5648 2.00000 54 -12.5550 2.00000 55 -11.8842 2.00000 56 -11.7960 2.00000 57 -11.6956 2.00000 58 -11.6551 2.00000 59 -11.4607 2.00000 60 -11.3187 2.00000 61 -11.3184 2.00000 62 -11.1339 2.00000 63 -10.9878 2.00000 64 -10.8660 2.00000 65 -10.7978 2.00000 66 -10.7889 2.00000 67 -10.7268 2.00000 68 -10.6731 2.00000 69 -10.6312 2.00000 70 -10.4750 2.00000 71 -10.2528 2.00000 72 -10.2458 2.00000 73 -10.0904 2.00000 74 -10.0761 2.00000 75 -10.0348 2.00000 76 -9.9915 2.00000 77 -9.9794 2.00000 78 -9.9444 2.00000 79 -9.7411 2.00000 80 -9.6943 2.00000 81 -9.6904 2.00000 82 -9.6790 2.00000 83 -9.5608 2.00000 84 -9.5313 2.00000 85 -9.0614 2.00000 86 -9.0148 2.00000 87 -8.7886 2.00000 88 -8.7629 2.00000 89 -8.6350 2.00000 90 -8.5698 2.00000 91 -8.4146 2.00000 92 -8.3889 2.00000 93 -8.3159 2.00000 94 -8.3092 2.00000 95 -8.1928 2.00000 96 -8.1789 2.00000 97 -8.1271 2.00000 98 -8.1065 2.00000 99 -8.0474 2.00000 100 -8.0352 2.00000 101 -7.9903 2.00000 102 -7.9902 2.00000 103 -7.8989 2.00000 104 -7.8751 2.00000 105 -7.7967 2.00000 106 -7.7589 2.00000 107 -7.6799 2.00000 108 -7.6751 2.00000 109 -7.5718 2.00000 110 -7.5676 2.00000 111 -7.5484 2.00000 112 -7.4661 2.00000 113 -7.4501 2.00000 114 -7.4090 2.00000 115 -7.1706 2.00000 116 -7.0275 2.00000 117 -6.9677 2.00000 118 -6.7722 2.00000 119 -6.7495 2.00000 120 -6.7047 2.00000 121 -6.6606 2.00000 122 -6.6552 2.00000 123 -6.4457 2.00000 124 -6.4173 2.00000 125 -6.3823 2.00000 126 -6.2734 2.00000 127 -6.2718 2.00000 128 -6.2487 2.00000 129 -6.2133 2.00000 130 -6.1730 2.00000 131 -6.1088 2.00000 132 -6.1005 2.00000 133 -5.4096 2.00000 134 -5.3351 2.00000 135 -5.3042 2.00000 136 -5.1926 2.00000 137 -5.0032 2.00000 138 -4.9217 2.00000 139 -4.8175 2.00000 140 -4.8168 2.00000 141 -4.5297 2.00000 142 -4.4148 2.00000 143 -4.3723 2.00000 144 -4.3241 2.00000 145 -4.2502 2.00000 146 -4.2242 2.00000 147 -3.9357 2.00000 148 -3.9219 2.00000 149 -3.8178 2.00000 150 -3.7257 2.00000 151 -3.7022 2.00000 152 -3.7006 2.00000 153 -3.5053 2.00000 154 -3.4556 2.00000 155 -2.4224 2.00000 156 -2.3872 2.00000 157 -2.2161 2.00000 158 -2.1419 2.00000 159 -1.9349 2.00000 160 -1.9164 2.00000 161 -0.9055 0.00000 162 -0.7503 0.00000 163 0.1962 0.00000 164 0.3034 0.00000 165 0.8991 0.00000 166 1.0714 0.00000 167 1.5576 0.00000 168 1.6611 0.00000 169 2.0424 0.00000 170 2.0634 0.00000 171 2.0888 0.00000 172 2.2656 0.00000 173 2.4728 0.00000 174 2.5275 0.00000 175 2.6045 0.00000 176 2.6632 0.00000 177 2.8375 0.00000 178 2.8789 0.00000 179 2.9645 0.00000 180 3.0978 0.00000 181 3.1234 0.00000 182 3.1435 0.00000 183 3.2219 0.00000 184 3.2400 0.00000 185 3.3250 0.00000 186 3.3879 0.00000 187 3.6097 0.00000 188 3.6225 0.00000 189 3.6916 0.00000 190 3.7317 0.00000 191 3.8564 0.00000 192 3.8974 0.00000 193 4.1605 0.00000 194 4.1737 0.00000 195 4.3251 0.00000 196 4.3921 0.00000 197 4.4612 0.00000 198 4.4778 0.00000 199 4.6535 0.00000 200 4.6797 0.00000 201 4.7937 0.00000 202 4.8337 0.00000 203 4.8514 0.00000 204 4.9695 0.00000 205 4.9981 0.00000 206 5.0121 0.00000 207 5.0474 0.00000 208 5.2083 0.00000 209 5.2620 0.00000 210 5.3541 0.00000 211 5.3911 0.00000 212 5.5020 0.00000 213 5.5805 0.00000 214 5.6022 0.00000 215 5.6532 0.00000 216 5.6536 0.00000 217 5.6780 0.00000 218 5.7311 0.00000 219 5.7736 0.00000 220 5.8246 0.00000 221 5.8819 0.00000 222 5.8891 0.00000 223 5.9352 0.00000 224 6.0159 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.001 -0.005 -0.001 0.001 6.907 -0.001 0.002 10.342 -0.003 -0.011 10.345 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.345 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.017 -0.044 0.015 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.012 -0.003 0.015 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289216 Edisp (eV): -5.31721 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78659.91098 78999.93640-85555.53794 -383.03738 356.36469 317.03339 Hartree 83407.92559 83727.43207-77776.37516 -195.31880 180.94440 186.60612 E(xc) -1470.64410 -1470.25345 -1473.96250 -0.90490 0.87391 0.86730 Local ************************158962.87392 543.67400 -506.07128 -478.68445 n-local -842.94399 -835.63275 -856.94898 -3.13095 0.74427 1.07096 augment 206.62895 209.14573 220.23539 2.21324 -2.03321 -1.52121 Kinetic 6060.84385 6084.34717 6270.18420 36.91333 -30.67947 -26.49502 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71601 -6.42200 -5.80876 0.05840 -0.18828 0.02885 ------------------------------------------------------------------------------------- Total 3.30511 1.38363 -2.60119 0.46694 -0.04496 -1.09406 in kB 2.85298 1.19435 -2.24535 0.40306 -0.03881 -0.94440 external pressure = 0.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.395E+01 0.295E+01 0.144E+03 -.338E+01 -.235E+01 -.146E+03 -.550E+00 -.625E+00 0.153E+01 -.437E-03 -.723E-04 0.735E-03 0.395E+01 0.295E+01 0.144E+03 -.338E+01 -.235E+01 -.146E+03 -.550E+00 -.625E+00 0.153E+01 -.437E-03 -.723E-04 0.735E-03 -.561E+00 0.931E+00 -.278E+03 0.299E+00 -.152E+01 0.277E+03 0.261E+00 0.602E+00 0.108E+01 0.507E-03 -.199E-03 0.139E-02 -.561E+00 0.931E+00 -.278E+03 0.299E+00 -.152E+01 0.277E+03 0.261E+00 0.602E+00 0.108E+01 0.507E-03 -.199E-03 0.139E-02 -.103E+02 -.804E+01 -.288E+03 0.877E+01 0.951E+01 0.282E+03 0.148E+01 -.148E+01 0.587E+01 -.224E-02 0.191E-03 0.395E-02 0.475E+01 0.338E+01 0.991E+03 -.595E+01 -.621E+01 -.997E+03 0.121E+01 0.284E+01 0.609E+01 -.564E-03 0.441E-02 -.285E-02 -.103E+02 -.804E+01 -.288E+03 0.877E+01 0.951E+01 0.282E+03 0.148E+01 -.148E+01 0.587E+01 -.224E-02 0.191E-03 0.395E-02 0.475E+01 0.338E+01 0.991E+03 -.595E+01 -.621E+01 -.997E+03 0.121E+01 0.284E+01 0.609E+01 -.564E-03 0.441E-02 -.285E-02 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.106E+02 -.142E-02 0.144E-02 0.637E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 -.551E-02 0.192E-02 -.411E-02 -.188E+03 0.108E+03 -.170E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.106E+02 -.142E-02 0.144E-02 0.637E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 -.551E-02 0.192E-02 -.411E-02 -.166E+02 -.911E+02 -.856E+03 0.188E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 0.125E-02 -.595E-03 0.265E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 0.124E-03 0.102E-02 0.646E-03 -.166E+02 -.911E+02 -.856E+03 0.188E+02 0.102E+03 0.886E+03 -.215E+01 -.111E+02 -.303E+02 0.125E-02 -.595E-03 0.265E-02 -.170E+02 0.235E+03 0.125E+04 0.204E+02 -.277E+03 -.128E+04 -.342E+01 0.423E+02 0.327E+02 0.124E-03 0.102E-02 0.646E-03 0.115E+02 -.202E+03 0.360E+02 -.148E+02 0.243E+03 -.669E+02 0.330E+01 -.407E+02 0.308E+02 0.945E-03 0.452E-02 0.196E-02 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 0.563E-03 -.121E-02 -.352E-02 0.115E+02 -.202E+03 0.360E+02 -.148E+02 0.243E+03 -.669E+02 0.330E+01 -.407E+02 0.308E+02 0.945E-03 0.452E-02 0.196E-02 0.601E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 0.563E-03 -.121E-02 -.352E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.235E+03 0.342E+02 0.267E+02 0.746E+01 -.343E-02 -.236E-02 0.394E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.340E+02 -.201E+02 0.728E+01 0.370E-02 0.152E-03 -.163E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.235E+03 0.342E+02 0.267E+02 0.746E+01 -.343E-02 -.236E-02 0.394E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.127E+03 -.105E+04 -.340E+02 -.201E+02 0.728E+01 0.370E-02 0.152E-03 -.163E-02 -.652E+01 -.139E+02 0.196E+03 -.825E+01 0.803E+01 -.231E+03 0.148E+02 0.588E+01 0.353E+02 0.341E-03 -.858E-03 0.670E-02 0.151E+02 0.273E+02 0.590E+03 -.585E+01 -.385E+02 -.563E+03 -.923E+01 0.113E+02 -.267E+02 -.244E-03 0.106E-02 0.453E-03 -.652E+01 -.139E+02 0.196E+03 -.825E+01 0.803E+01 -.231E+03 0.148E+02 0.588E+01 0.353E+02 0.341E-03 -.858E-03 0.670E-02 0.151E+02 0.273E+02 0.590E+03 -.585E+01 -.385E+02 -.563E+03 -.923E+01 0.113E+02 -.267E+02 -.244E-03 0.106E-02 0.453E-03 -.396E+02 0.418E+02 0.949E+02 0.764E+02 -.493E+02 -.775E+02 -.368E+02 0.745E+01 -.174E+02 0.187E-02 -.181E-02 0.472E-02 0.451E+02 -.542E+02 0.732E+03 -.679E+02 0.613E+02 -.720E+03 0.229E+02 -.707E+01 -.117E+02 0.123E-03 -.157E-02 -.447E-03 -.396E+02 0.418E+02 0.949E+02 0.764E+02 -.493E+02 -.775E+02 -.368E+02 0.745E+01 -.174E+02 0.187E-02 -.181E-02 0.472E-02 0.451E+02 -.542E+02 0.732E+03 -.679E+02 0.613E+02 -.720E+03 0.229E+02 -.707E+01 -.117E+02 0.123E-03 -.157E-02 -.447E-03 0.563E+02 -.327E+02 0.168E+03 -.766E+02 0.410E+02 -.137E+03 0.203E+02 -.829E+01 -.314E+02 0.745E-03 0.146E-02 0.325E-02 -.562E+02 -.894E+01 0.523E+03 0.427E+02 -.383E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.363E-03 0.100E-03 -.963E-04 0.563E+02 -.327E+02 0.168E+03 -.766E+02 0.410E+02 -.137E+03 0.203E+02 -.829E+01 -.314E+02 0.745E-03 0.146E-02 0.325E-02 -.562E+02 -.894E+01 0.523E+03 0.427E+02 -.383E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 -.363E-03 0.100E-03 -.963E-04 0.379E+01 -.742E+01 -.751E+03 -.220E+02 0.851E+01 0.779E+03 0.182E+02 -.106E+01 -.280E+02 -.378E-03 0.601E-04 0.510E-02 0.327E+02 0.727E+01 -.108E+04 -.533E+02 0.939E+01 0.111E+04 0.206E+02 -.167E+02 -.275E+02 -.457E-02 -.203E-02 0.739E-02 0.379E+01 -.742E+01 -.751E+03 -.220E+02 0.851E+01 0.779E+03 0.182E+02 -.106E+01 -.280E+02 -.378E-03 0.601E-04 0.510E-02 0.327E+02 0.727E+01 -.108E+04 -.533E+02 0.939E+01 0.111E+04 0.206E+02 -.167E+02 -.275E+02 -.457E-02 -.203E-02 0.739E-02 0.229E+01 0.119E+01 -.787E+03 0.144E+02 0.128E+01 0.814E+03 -.167E+02 -.246E+01 -.267E+02 0.124E-02 0.353E-02 0.326E-02 -.327E+02 0.107E+02 -.108E+04 0.544E+02 0.749E+01 0.111E+04 -.216E+02 -.182E+02 -.267E+02 -.291E-02 -.179E-02 -.975E-04 0.229E+01 0.119E+01 -.787E+03 0.144E+02 0.128E+01 0.814E+03 -.167E+02 -.246E+01 -.267E+02 0.124E-02 0.353E-02 0.326E-02 -.327E+02 0.107E+02 -.108E+04 0.544E+02 0.749E+01 0.111E+04 -.216E+02 -.182E+02 -.267E+02 -.291E-02 -.179E-02 -.975E-04 -.324E+02 -.373E+02 -.110E+04 0.585E+02 0.461E+02 0.107E+04 -.262E+02 -.882E+01 0.326E+02 -.916E-03 0.241E-03 0.334E-02 0.456E+01 -.106E+02 -.394E+03 -.332E+01 0.262E+02 0.418E+03 -.125E+01 -.156E+02 -.243E+02 0.250E-02 -.214E-03 0.481E-02 -.324E+02 -.373E+02 -.110E+04 0.585E+02 0.461E+02 0.107E+04 -.262E+02 -.882E+01 0.326E+02 -.916E-03 0.241E-03 0.334E-02 0.456E+01 -.106E+02 -.394E+03 -.332E+01 0.262E+02 0.418E+03 -.125E+01 -.156E+02 -.243E+02 0.250E-02 -.214E-03 0.481E-02 0.105E+02 -.531E+02 -.241E+02 -.123E+02 0.595E+02 0.292E+02 0.181E+01 -.638E+01 -.507E+01 -.205E-03 0.413E-03 0.121E-02 0.104E+01 0.118E+02 0.173E+03 0.714E+00 -.147E+02 -.178E+03 -.175E+01 0.288E+01 0.455E+01 0.215E-03 -.458E-03 -.886E-03 0.105E+02 -.531E+02 -.241E+02 -.123E+02 0.595E+02 0.292E+02 0.181E+01 -.638E+01 -.507E+01 -.205E-03 0.413E-03 0.121E-02 0.104E+01 0.118E+02 0.173E+03 0.714E+00 -.147E+02 -.178E+03 -.175E+01 0.288E+01 0.455E+01 0.215E-03 -.458E-03 -.886E-03 -.501E+02 0.319E+02 -.516E+01 0.563E+02 -.364E+02 0.851E+01 -.618E+01 0.446E+01 -.331E+01 0.701E-03 -.525E-03 0.139E-02 0.416E+02 -.235E+02 0.134E+03 -.471E+02 0.285E+02 -.137E+03 0.545E+01 -.501E+01 0.219E+01 0.198E-03 -.968E-04 0.500E-04 -.501E+02 0.319E+02 -.516E+01 0.563E+02 -.364E+02 0.851E+01 -.618E+01 0.446E+01 -.331E+01 0.701E-03 -.525E-03 0.139E-02 0.416E+02 -.235E+02 0.134E+03 -.471E+02 0.285E+02 -.137E+03 0.545E+01 -.501E+01 0.219E+01 0.198E-03 -.968E-04 0.500E-04 0.564E+02 0.528E+02 0.482E+02 -.626E+02 -.580E+02 -.502E+02 0.622E+01 0.524E+01 0.200E+01 0.535E-03 0.225E-03 0.103E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.299E+00 0.653E-05 0.626E-04 -.165E-03 0.564E+02 0.528E+02 0.482E+02 -.626E+02 -.580E+02 -.502E+02 0.622E+01 0.524E+01 0.200E+01 0.535E-03 0.225E-03 0.103E-02 -.352E+02 -.242E+02 0.113E+03 0.413E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.299E+00 0.653E-05 0.626E-04 -.165E-03 0.252E+02 -.556E+02 0.252E+02 -.281E+02 0.627E+02 -.261E+02 0.296E+01 -.712E+01 0.912E+00 0.335E-03 -.470E-03 0.987E-03 -.861E+01 0.222E+02 0.190E+03 0.922E+01 -.277E+02 -.195E+03 -.590E+00 0.547E+01 0.477E+01 -.135E-04 -.718E-03 -.575E-03 0.252E+02 -.556E+02 0.252E+02 -.281E+02 0.627E+02 -.261E+02 0.296E+01 -.712E+01 0.912E+00 0.335E-03 -.470E-03 0.987E-03 -.861E+01 0.222E+02 0.190E+03 0.922E+01 -.277E+02 -.195E+03 -.590E+00 0.547E+01 0.477E+01 -.135E-04 -.718E-03 -.575E-03 -.672E+02 -.219E+02 0.758E+02 0.743E+02 0.236E+02 -.790E+02 -.712E+01 -.171E+01 0.325E+01 0.133E-03 0.109E-04 0.439E-03 0.136E+01 -.283E+01 0.163E+03 -.474E+01 0.338E+01 -.167E+03 0.341E+01 -.560E+00 0.470E+01 -.275E-03 0.826E-04 -.496E-03 -.672E+02 -.219E+02 0.758E+02 0.743E+02 0.236E+02 -.790E+02 -.712E+01 -.171E+01 0.325E+01 0.133E-03 0.109E-04 0.439E-03 0.136E+01 -.283E+01 0.163E+03 -.474E+01 0.338E+01 -.167E+03 0.341E+01 -.560E+00 0.470E+01 -.275E-03 0.826E-04 -.496E-03 0.296E+02 0.252E+02 0.822E+02 -.318E+02 -.289E+02 -.860E+02 0.216E+01 0.374E+01 0.381E+01 0.167E-03 0.546E-03 0.592E-03 -.594E+02 -.329E+02 0.115E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.161E+01 0.997E-05 0.449E-04 -.273E-04 0.296E+02 0.252E+02 0.822E+02 -.318E+02 -.289E+02 -.860E+02 0.216E+01 0.374E+01 0.381E+01 0.167E-03 0.546E-03 0.592E-03 -.594E+02 -.329E+02 0.115E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.161E+01 0.997E-05 0.449E-04 -.273E-04 0.286E+01 -.214E+02 -.397E+02 -.403E+01 0.257E+02 0.340E+02 0.118E+01 -.431E+01 0.569E+01 0.225E-04 -.222E-03 0.124E-02 0.158E+02 0.628E+02 -.150E+03 -.160E+02 -.700E+02 0.147E+03 0.291E+00 0.721E+01 0.239E+01 -.206E-03 0.127E-02 0.115E-02 0.286E+01 -.214E+02 -.397E+02 -.403E+01 0.257E+02 0.340E+02 0.118E+01 -.431E+01 0.569E+01 0.225E-04 -.222E-03 0.124E-02 0.158E+02 0.628E+02 -.150E+03 -.160E+02 -.700E+02 0.147E+03 0.291E+00 0.721E+01 0.239E+01 -.206E-03 0.127E-02 0.115E-02 -.502E+02 0.125E+02 -.104E+03 0.566E+02 -.164E+02 0.103E+03 -.633E+01 0.387E+01 0.134E+01 -.231E-03 0.291E-03 0.825E-03 -.510E+02 -.196E+02 -.149E+03 0.573E+02 0.220E+02 0.146E+03 -.629E+01 -.241E+01 0.314E+01 -.141E-02 -.664E-03 0.146E-02 -.502E+02 0.125E+02 -.104E+03 0.566E+02 -.164E+02 0.103E+03 -.633E+01 0.387E+01 0.134E+01 -.231E-03 0.291E-03 0.825E-03 -.510E+02 -.196E+02 -.149E+03 0.573E+02 0.220E+02 0.146E+03 -.629E+01 -.241E+01 0.314E+01 -.141E-02 -.664E-03 0.146E-02 0.476E+02 0.153E+02 -.105E+03 -.536E+02 -.193E+02 0.103E+03 0.600E+01 0.396E+01 0.160E+01 0.209E-03 0.354E-03 0.636E-03 0.514E+02 -.167E+02 -.145E+03 -.578E+02 0.190E+02 0.142E+03 0.645E+01 -.230E+01 0.328E+01 -.359E-03 -.229E-04 0.411E-03 0.476E+02 0.153E+02 -.105E+03 -.536E+02 -.193E+02 0.103E+03 0.600E+01 0.396E+01 0.160E+01 0.209E-03 0.354E-03 0.636E-03 0.514E+02 -.167E+02 -.145E+03 -.578E+02 0.190E+02 0.142E+03 0.645E+01 -.230E+01 0.328E+01 -.359E-03 -.229E-04 0.411E-03 -.349E+01 -.132E+02 -.494E+02 0.458E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.125E-03 0.183E-03 0.835E-03 -.129E+02 0.670E+02 -.155E+03 0.129E+02 -.745E+02 0.153E+03 -.904E-01 0.755E+01 0.196E+01 -.144E-03 -.806E-03 0.223E-03 -.349E+01 -.132E+02 -.494E+02 0.458E+01 0.171E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.125E-03 0.183E-03 0.835E-03 -.129E+02 0.670E+02 -.155E+03 0.129E+02 -.745E+02 0.153E+03 -.904E-01 0.755E+01 0.196E+01 -.144E-03 -.806E-03 0.223E-03 0.659E+02 -.475E+02 -.211E+03 -.726E+02 0.522E+02 0.213E+03 0.667E+01 -.469E+01 -.219E+01 -.149E-03 0.994E-04 0.409E-03 0.375E+02 0.113E+02 -.568E+01 -.441E+02 -.129E+02 0.177E+01 0.662E+01 0.167E+01 0.387E+01 0.531E-03 0.144E-03 0.103E-02 0.659E+02 -.475E+02 -.211E+03 -.726E+02 0.522E+02 0.213E+03 0.667E+01 -.469E+01 -.219E+01 -.149E-03 0.994E-04 0.409E-03 0.375E+02 0.113E+02 -.568E+01 -.441E+02 -.129E+02 0.177E+01 0.662E+01 0.167E+01 0.387E+01 0.531E-03 0.144E-03 0.103E-02 -.154E+02 0.537E+02 -.245E+03 0.169E+02 -.595E+02 0.251E+03 -.154E+01 0.581E+01 -.593E+01 0.163E-03 -.157E-03 0.282E-03 -.332E+02 0.222E+02 -.542E+01 0.395E+02 -.249E+02 0.147E+01 -.634E+01 0.270E+01 0.391E+01 0.933E-04 -.144E-03 0.109E-02 -.154E+02 0.537E+02 -.245E+03 0.169E+02 -.595E+02 0.251E+03 -.154E+01 0.581E+01 -.593E+01 0.163E-03 -.157E-03 0.282E-03 -.332E+02 0.222E+02 -.542E+01 0.395E+02 -.249E+02 0.147E+01 -.634E+01 0.270E+01 0.391E+01 0.933E-04 -.144E-03 0.109E-02 ----------------------------------------------------------------------------------------------- -.265E+01 0.478E+02 0.147E+03 -.739E-12 -.274E-12 -.238E-11 0.268E+01 -.478E+02 -.147E+03 -.177E-01 0.137E-01 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26165 -0.10522 15.12561 0.010437 -0.001992 -0.005775 3.34359 4.84507 15.12561 0.010437 -0.001992 -0.005775 6.98043 9.12768 21.22600 -0.003475 0.005051 0.008560 3.37519 4.17738 21.22600 -0.003475 0.005051 0.008560 3.26198 8.19463 19.01721 -0.011226 -0.006693 -0.032680 3.79561 1.50549 12.62447 0.012710 0.003845 -0.008227 6.86721 3.24434 19.01721 -0.011226 -0.006693 -0.032680 0.19037 6.45579 12.62447 0.012710 0.003845 -0.008227 0.89979 2.45752 18.77857 -0.012221 0.007814 0.001370 6.29541 7.38034 12.29813 -0.031900 0.021548 0.004852 4.50503 7.40782 18.77857 -0.012221 0.007814 0.001370 2.69017 2.43004 12.29813 -0.031900 0.021548 0.004852 3.36639 8.74931 20.48397 -0.013181 0.005483 -0.011064 3.89133 0.34170 11.77874 -0.001891 -0.012248 -0.010721 6.97162 3.79901 20.48397 -0.013181 0.005483 -0.011064 0.28610 5.29199 11.77874 -0.001891 -0.012248 -0.010721 3.10799 9.33495 18.14252 0.007999 0.001308 -0.007153 3.55264 0.99443 14.09779 -0.005008 -0.014852 0.007886 6.71323 4.38465 18.14252 0.007999 0.001308 -0.007153 -0.05259 5.94472 14.09779 -0.005008 -0.014852 0.007886 2.10241 7.27267 18.98569 0.008100 0.020824 -0.016539 5.08879 2.28551 12.69417 0.042924 0.015079 0.014553 5.70764 2.32238 18.98569 0.008100 0.020824 -0.016539 1.48356 7.23581 12.69417 0.042924 0.015079 0.014553 1.10447 0.61569 16.55179 0.000397 0.005884 0.014633 5.40685 8.78218 14.20687 -0.010176 0.017971 -0.002955 4.70970 5.56598 16.55179 0.000397 0.005884 0.014633 1.80161 3.83188 14.20687 -0.010176 0.017971 -0.002955 1.83430 5.23355 16.63044 0.004954 0.003352 -0.001036 4.86442 4.60149 13.88264 0.010692 0.006607 0.010312 5.43953 0.28325 16.63044 0.004954 0.003352 -0.001036 1.25918 9.55178 13.88264 0.010692 0.006607 0.010312 0.52075 7.70677 15.87166 -0.003701 0.026991 0.037752 6.70554 1.90324 14.61733 -0.026352 0.008143 -0.026804 4.12598 2.75648 15.87166 -0.003701 0.026991 0.037752 3.10031 6.85353 14.61733 -0.026352 0.008143 -0.026804 1.29175 0.58151 20.64850 0.005602 0.024093 -0.003365 1.29290 7.88760 21.99757 0.000834 -0.013043 -0.006912 4.89699 5.53180 20.64850 0.005602 0.024093 -0.003365 4.89813 2.93730 21.99757 0.000834 -0.013043 -0.006912 1.80712 5.49872 20.78949 -0.005869 0.005188 0.015268 1.85808 2.92492 21.98849 0.022682 -0.063908 0.006334 5.41236 0.54842 20.78949 -0.005869 0.005188 0.015268 5.46331 7.87522 21.98849 0.022682 -0.063908 0.006334 3.47856 5.11258 23.15398 -0.010315 -0.020834 -0.000820 3.31482 3.34462 19.41334 -0.021759 -0.007545 -0.014649 7.08380 0.16229 23.15398 -0.010315 -0.020834 -0.000820 6.92005 8.29491 19.41334 -0.021759 -0.007545 -0.014649 0.90632 1.34952 17.16009 0.017770 -0.012378 0.007003 5.73492 8.25149 13.36932 0.005547 0.003051 -0.004205 4.51156 6.29981 17.16009 0.017770 -0.012378 0.007003 2.12968 3.30120 13.36932 0.005547 0.003051 -0.004205 1.82689 0.10351 16.96128 0.008484 -0.010598 0.008807 4.71186 9.42868 13.91522 0.020537 0.000654 0.004272 5.43213 5.05381 16.96128 0.008484 -0.010598 0.008807 1.10662 4.47839 13.91522 0.020537 0.000654 0.004272 1.09999 4.63824 16.39432 0.004877 -0.021015 -0.024417 5.71597 5.12821 13.91652 -0.005087 -0.005599 -0.001213 4.70522 9.58853 16.39432 0.004877 -0.021015 -0.024417 2.11073 0.17792 13.91652 -0.005087 -0.005599 -0.001213 1.43939 6.13546 16.50403 0.025687 -0.031327 0.011289 4.95986 3.84237 13.23539 0.005697 -0.010379 -0.010534 5.04462 1.18517 16.50403 0.025687 -0.031327 0.011289 1.35463 8.79266 13.23539 0.005697 -0.010379 -0.010534 1.39637 7.91240 15.46826 0.010582 0.005982 -0.011580 6.09883 2.01364 13.77980 0.010607 -0.016888 0.022780 5.00161 2.96210 15.46826 0.010582 0.005982 -0.011580 2.49359 6.96394 13.77980 0.010607 -0.016888 0.022780 0.16113 7.02872 15.16239 -0.014844 -0.012025 -0.017781 0.33007 2.37969 14.40906 -0.005300 -0.001979 0.010643 3.76636 2.07843 15.16239 -0.014844 -0.012025 -0.017781 3.93530 7.32998 14.40906 -0.005300 -0.001979 0.010643 1.13666 1.17809 19.85384 -0.002487 -0.012206 0.012075 1.26286 6.94739 21.67350 -0.006162 0.011091 0.006392 4.74189 6.12839 19.85384 -0.002487 -0.012206 0.012075 4.86810 1.99709 21.67350 -0.006162 0.011091 0.006392 2.12474 0.07059 20.45861 -0.013497 -0.014328 -0.011203 2.13632 8.20194 21.56310 -0.032606 0.006416 0.017457 5.72998 5.02088 20.45861 -0.013497 -0.014328 -0.011203 5.74156 3.25165 21.56310 -0.032606 0.006416 0.017457 0.99640 4.95968 20.56328 -0.015296 -0.004253 -0.007756 1.01622 3.21799 21.54707 0.001433 -0.004584 0.014231 4.60163 0.00938 20.56328 -0.015296 -0.004253 -0.007756 4.62146 8.16829 21.54707 0.001433 -0.004584 0.014231 1.97409 6.10112 19.98040 -0.004134 0.011483 -0.009140 1.86626 1.96964 21.72678 -0.008290 0.027723 -0.001253 5.57932 1.15082 19.98040 -0.004134 0.011483 -0.009140 5.47150 6.91993 21.72678 -0.008290 0.027723 -0.001253 2.70450 5.63382 23.42742 0.002765 0.021844 0.009609 2.48564 3.12524 18.92300 0.024023 0.019758 0.002078 6.30973 0.68353 23.42742 0.002765 0.021844 0.009609 6.09088 8.07553 18.92300 0.024023 0.019758 0.002078 0.02546 -0.49948 23.85086 -0.007037 0.005003 0.008220 0.49414 7.95324 18.92201 0.006474 0.006491 -0.008595 3.63069 4.45082 23.85086 -0.007037 0.005003 0.008220 4.09938 3.00294 18.92201 0.006474 0.006491 -0.008595 ----------------------------------------------------------------------------------- total drift: 0.010362 0.011871 0.013943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7541689484 eV energy without entropy= -504.7541689441 energy(sigma->0) = -504.75416895 d Force = 0.7195857E-03[ 0.558E-03, 0.881E-03] d Energy = 0.7891217E-03-0.695E-04 d Force = 0.1018597E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.1018597E+01-0.238E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9420101E-04 (-0.6203818E-01) number of electron 319.9999994 magnetization augmentation part 24.2944600 magnetization free energy = -0.499436865589E+03 energy without entropy= -0.499436865584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1033898E-02 (-0.1213338E-02) number of electron 319.9999994 magnetization augmentation part 24.2948768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.499437899487E+03 energy without entropy= -0.499437899482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7245787E-04 (-0.2235696E-04) number of electron 319.9999994 magnetization augmentation part 24.2946788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 0.9824 2.0129 free energy = -0.499437827029E+03 energy without entropy= -0.499437827023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1353546E-04 (-0.2214712E-04) number of electron 319.9999994 magnetization augmentation part 24.2946648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.2283 0.9154 0.9154 free energy = -0.499437813494E+03 energy without entropy= -0.499437813485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1993663E-05 (-0.4099560E-05) number of electron 319.9999994 magnetization augmentation part 24.2946648 magnetization free energy = -0.499437811500E+03 energy without entropy= -0.499437811491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6546 2 -41.6546 3 -44.6047 4 -44.6047 5-100.1155 6 -96.0101 7-100.1155 8 -96.0101 9 -79.8853 10 -75.6744 11 -79.8853 12 -75.6744 13 -80.2237 14 -75.2727 15 -80.2237 16 -75.2727 17 -79.4391 18 -76.1582 19 -79.4391 20 -76.1582 21 -79.7930 22 -75.9216 23 -79.7930 24 -75.9216 25 -78.5725 26 -77.0866 27 -78.5725 28 -77.0866 29 -78.3725 30 -76.6611 31 -78.3725 32 -76.6611 33 -77.5376 34 -77.2556 35 -77.5376 36 -77.2556 37 -80.7659 38 -80.7590 39 -80.7659 40 -80.7590 41 -80.7155 42 -80.5748 43 -80.7155 44 -80.5748 45 -81.6566 46 -79.9130 47 -81.6566 48 -79.9130 49 -42.5049 50 -39.3752 51 -42.5049 52 -39.3752 53 -42.3669 54 -40.5075 55 -42.3669 56 -40.5075 57 -42.2944 58 -39.8413 59 -42.2944 60 -39.8413 61 -41.7327 62 -39.7663 63 -41.7327 64 -39.7663 65 -41.3729 66 -39.7001 67 -41.3729 68 -39.7001 69 -39.9865 70 -40.9688 71 -39.9865 72 -40.9688 73 -43.7934 74 -44.1986 75 -43.7934 76 -44.1986 77 -44.1388 78 -44.1456 79 -44.1388 80 -44.1456 81 -44.0607 82 -44.0847 83 -44.0607 84 -44.0847 85 -43.4558 86 -44.0788 87 -43.4558 88 -44.0788 89 -45.5243 90 -43.2832 91 -45.5243 92 -43.2832 93 -45.4671 94 -43.2790 95 -45.4671 96 -43.2790 E-fermi : -1.7136 XC(G=0): -4.2363 alpha+bet : -3.1374 Fermi energy: -1.7135878646 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5620 2.00000 2 -28.5441 2.00000 3 -26.3678 2.00000 4 -26.3582 2.00000 5 -25.7376 2.00000 6 -25.6449 2.00000 7 -25.5322 2.00000 8 -25.4521 2.00000 9 -25.4411 2.00000 10 -25.2098 2.00000 11 -25.0830 2.00000 12 -25.0365 2.00000 13 -24.6483 2.00000 14 -24.6363 2.00000 15 -24.4272 2.00000 16 -24.4179 2.00000 17 -24.4052 2.00000 18 -24.3929 2.00000 19 -24.3444 2.00000 20 -24.3381 2.00000 21 -24.1858 2.00000 22 -24.0812 2.00000 23 -23.3305 2.00000 24 -23.3091 2.00000 25 -23.1014 2.00000 26 -23.1013 2.00000 27 -22.1548 2.00000 28 -22.1546 2.00000 29 -21.8056 2.00000 30 -21.7968 2.00000 31 -21.6097 2.00000 32 -21.5298 2.00000 33 -21.3097 2.00000 34 -21.1968 2.00000 35 -20.3590 2.00000 36 -20.2941 2.00000 37 -20.2753 2.00000 38 -20.2429 2.00000 39 -20.0890 2.00000 40 -20.0211 2.00000 41 -14.8847 2.00000 42 -14.4890 2.00000 43 -14.2160 2.00000 44 -14.1919 2.00000 45 -13.8913 2.00000 46 -13.7569 2.00000 47 -13.4988 2.00000 48 -13.1539 2.00000 49 -12.9807 2.00000 50 -12.8935 2.00000 51 -12.8835 2.00000 52 -12.8331 2.00000 53 -12.6086 2.00000 54 -12.5866 2.00000 55 -12.0944 2.00000 56 -11.8732 2.00000 57 -11.7876 2.00000 58 -11.6415 2.00000 59 -11.5884 2.00000 60 -11.3423 2.00000 61 -11.2945 2.00000 62 -11.2439 2.00000 63 -11.0042 2.00000 64 -10.8187 2.00000 65 -10.7961 2.00000 66 -10.7627 2.00000 67 -10.6800 2.00000 68 -10.6768 2.00000 69 -10.6163 2.00000 70 -10.4958 2.00000 71 -10.4419 2.00000 72 -10.2466 2.00000 73 -10.1696 2.00000 74 -10.0562 2.00000 75 -10.0401 2.00000 76 -10.0228 2.00000 77 -9.9767 2.00000 78 -9.7717 2.00000 79 -9.7700 2.00000 80 -9.7624 2.00000 81 -9.7234 2.00000 82 -9.6188 2.00000 83 -9.6174 2.00000 84 -9.4852 2.00000 85 -9.1683 2.00000 86 -8.8988 2.00000 87 -8.7244 2.00000 88 -8.7167 2.00000 89 -8.5230 2.00000 90 -8.5076 2.00000 91 -8.5076 2.00000 92 -8.3782 2.00000 93 -8.3749 2.00000 94 -8.3528 2.00000 95 -8.2228 2.00000 96 -8.1421 2.00000 97 -8.0980 2.00000 98 -8.0537 2.00000 99 -7.9949 2.00000 100 -7.9907 2.00000 101 -7.9215 2.00000 102 -7.9196 2.00000 103 -7.9124 2.00000 104 -7.8601 2.00000 105 -7.8350 2.00000 106 -7.7912 2.00000 107 -7.7723 2.00000 108 -7.7550 2.00000 109 -7.7450 2.00000 110 -7.5393 2.00000 111 -7.5182 2.00000 112 -7.4678 2.00000 113 -7.4596 2.00000 114 -7.3140 2.00000 115 -7.1189 2.00000 116 -6.9300 2.00000 117 -6.7996 2.00000 118 -6.7585 2.00000 119 -6.7573 2.00000 120 -6.7202 2.00000 121 -6.7024 2.00000 122 -6.6970 2.00000 123 -6.4754 2.00000 124 -6.4602 2.00000 125 -6.3569 2.00000 126 -6.3292 2.00000 127 -6.2594 2.00000 128 -6.2521 2.00000 129 -6.2095 2.00000 130 -6.0569 2.00000 131 -6.0385 2.00000 132 -6.0029 2.00000 133 -5.4054 2.00000 134 -5.3106 2.00000 135 -5.3051 2.00000 136 -5.2020 2.00000 137 -5.0046 2.00000 138 -4.9475 2.00000 139 -4.8187 2.00000 140 -4.7398 2.00000 141 -4.4892 2.00000 142 -4.4800 2.00000 143 -4.4093 2.00000 144 -4.2678 2.00000 145 -4.2627 2.00000 146 -4.1371 2.00000 147 -3.9147 2.00000 148 -3.8875 2.00000 149 -3.7982 2.00000 150 -3.7809 2.00000 151 -3.6877 2.00000 152 -3.6609 2.00000 153 -3.5645 2.00000 154 -3.4224 2.00000 155 -2.4424 2.00000 156 -2.3832 2.00000 157 -2.2254 2.00000 158 -2.1254 2.00000 159 -1.9279 2.00000 160 -1.9042 2.00000 161 -1.5274 0.00000 162 -0.3273 0.00000 163 -0.0211 0.00000 164 0.3513 0.00000 165 1.0570 0.00000 166 1.2271 0.00000 167 1.4508 0.00000 168 1.8432 0.00000 169 1.9337 0.00000 170 1.9674 0.00000 171 1.9785 0.00000 172 2.1948 0.00000 173 2.4357 0.00000 174 2.5153 0.00000 175 2.6657 0.00000 176 2.7390 0.00000 177 2.8285 0.00000 178 2.9404 0.00000 179 2.9639 0.00000 180 2.9679 0.00000 181 2.9980 0.00000 182 3.1473 0.00000 183 3.1500 0.00000 184 3.2548 0.00000 185 3.3176 0.00000 186 3.4775 0.00000 187 3.5629 0.00000 188 3.7476 0.00000 189 3.7545 0.00000 190 3.7590 0.00000 191 3.7946 0.00000 192 3.9272 0.00000 193 4.1196 0.00000 194 4.1197 0.00000 195 4.1460 0.00000 196 4.2076 0.00000 197 4.2971 0.00000 198 4.4493 0.00000 199 4.5162 0.00000 200 4.6338 0.00000 201 4.7046 0.00000 202 4.8959 0.00000 203 4.9531 0.00000 204 5.0197 0.00000 205 5.1879 0.00000 206 5.2221 0.00000 207 5.2749 0.00000 208 5.2990 0.00000 209 5.3166 0.00000 210 5.3556 0.00000 211 5.4618 0.00000 212 5.4919 0.00000 213 5.5391 0.00000 214 5.5876 0.00000 215 5.6466 0.00000 216 5.6689 0.00000 217 5.7375 0.00000 218 5.7852 0.00000 219 5.7989 0.00000 220 5.8713 0.00000 221 5.9007 0.00000 222 5.9571 0.00000 223 5.9667 0.00000 224 6.0659 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5553 2.00000 2 -28.5463 2.00000 3 -26.3649 2.00000 4 -26.3601 2.00000 5 -25.7196 2.00000 6 -25.6752 2.00000 7 -25.5088 2.00000 8 -25.4707 2.00000 9 -25.3956 2.00000 10 -25.2804 2.00000 11 -25.0758 2.00000 12 -25.0538 2.00000 13 -24.7050 2.00000 14 -24.6901 2.00000 15 -24.4567 2.00000 16 -24.4420 2.00000 17 -24.4208 2.00000 18 -24.4098 2.00000 19 -24.2419 2.00000 20 -24.2064 2.00000 21 -24.1615 2.00000 22 -24.0809 2.00000 23 -23.3257 2.00000 24 -23.3149 2.00000 25 -23.1020 2.00000 26 -23.1019 2.00000 27 -22.1515 2.00000 28 -22.1513 2.00000 29 -21.8362 2.00000 30 -21.8351 2.00000 31 -21.5641 2.00000 32 -21.5236 2.00000 33 -21.2716 2.00000 34 -21.2186 2.00000 35 -20.3412 2.00000 36 -20.3033 2.00000 37 -20.2773 2.00000 38 -20.2666 2.00000 39 -20.0670 2.00000 40 -20.0329 2.00000 41 -14.8640 2.00000 42 -14.6899 2.00000 43 -14.2104 2.00000 44 -14.1979 2.00000 45 -13.8930 2.00000 46 -13.8104 2.00000 47 -13.3547 2.00000 48 -13.3120 2.00000 49 -13.1253 2.00000 50 -13.0451 2.00000 51 -12.7981 2.00000 52 -12.7738 2.00000 53 -12.5844 2.00000 54 -12.5201 2.00000 55 -12.0038 2.00000 56 -11.9443 2.00000 57 -11.6051 2.00000 58 -11.5227 2.00000 59 -11.5022 2.00000 60 -11.3026 2.00000 61 -11.2505 2.00000 62 -11.2386 2.00000 63 -10.9711 2.00000 64 -10.8358 2.00000 65 -10.8197 2.00000 66 -10.7628 2.00000 67 -10.7083 2.00000 68 -10.6547 2.00000 69 -10.6046 2.00000 70 -10.5163 2.00000 71 -10.3146 2.00000 72 -10.2411 2.00000 73 -10.1168 2.00000 74 -10.0730 2.00000 75 -10.0388 2.00000 76 -9.9957 2.00000 77 -9.9816 2.00000 78 -9.9662 2.00000 79 -9.7648 2.00000 80 -9.7463 2.00000 81 -9.6998 2.00000 82 -9.5981 2.00000 83 -9.5592 2.00000 84 -9.4566 2.00000 85 -9.1164 2.00000 86 -8.8927 2.00000 87 -8.8203 2.00000 88 -8.7444 2.00000 89 -8.5878 2.00000 90 -8.5656 2.00000 91 -8.4077 2.00000 92 -8.3842 2.00000 93 -8.3455 2.00000 94 -8.3076 2.00000 95 -8.2289 2.00000 96 -8.1360 2.00000 97 -8.0935 2.00000 98 -8.0825 2.00000 99 -8.0585 2.00000 100 -8.0460 2.00000 101 -8.0282 2.00000 102 -7.9902 2.00000 103 -7.9487 2.00000 104 -7.8418 2.00000 105 -7.8354 2.00000 106 -7.7878 2.00000 107 -7.7226 2.00000 108 -7.7222 2.00000 109 -7.6698 2.00000 110 -7.5176 2.00000 111 -7.5032 2.00000 112 -7.4928 2.00000 113 -7.4562 2.00000 114 -7.4505 2.00000 115 -7.0661 2.00000 116 -7.0237 2.00000 117 -6.8248 2.00000 118 -6.8099 2.00000 119 -6.7439 2.00000 120 -6.7283 2.00000 121 -6.6665 2.00000 122 -6.6112 2.00000 123 -6.4267 2.00000 124 -6.3985 2.00000 125 -6.3533 2.00000 126 -6.3479 2.00000 127 -6.2822 2.00000 128 -6.2338 2.00000 129 -6.2093 2.00000 130 -6.1672 2.00000 131 -6.1180 2.00000 132 -6.0903 2.00000 133 -5.3872 2.00000 134 -5.3464 2.00000 135 -5.3013 2.00000 136 -5.2180 2.00000 137 -4.9836 2.00000 138 -4.9489 2.00000 139 -4.8051 2.00000 140 -4.7718 2.00000 141 -4.4903 2.00000 142 -4.4777 2.00000 143 -4.3566 2.00000 144 -4.3000 2.00000 145 -4.2650 2.00000 146 -4.2136 2.00000 147 -3.9306 2.00000 148 -3.9231 2.00000 149 -3.7650 2.00000 150 -3.7540 2.00000 151 -3.6873 2.00000 152 -3.6844 2.00000 153 -3.5183 2.00000 154 -3.4480 2.00000 155 -2.4135 2.00000 156 -2.3858 2.00000 157 -2.1970 2.00000 158 -2.1476 2.00000 159 -1.9288 2.00000 160 -1.9177 2.00000 161 -1.1763 0.00000 162 -0.4540 0.00000 163 0.3213 0.00000 164 0.3704 0.00000 165 0.7810 0.00000 166 1.1187 0.00000 167 1.5515 0.00000 168 1.5713 0.00000 169 1.7446 0.00000 170 1.8482 0.00000 171 2.1776 0.00000 172 2.3244 0.00000 173 2.4375 0.00000 174 2.4592 0.00000 175 2.5788 0.00000 176 2.7069 0.00000 177 2.7497 0.00000 178 2.9070 0.00000 179 3.0258 0.00000 180 3.0656 0.00000 181 3.1188 0.00000 182 3.1314 0.00000 183 3.2735 0.00000 184 3.3343 0.00000 185 3.3556 0.00000 186 3.4794 0.00000 187 3.5043 0.00000 188 3.7140 0.00000 189 3.7274 0.00000 190 3.8354 0.00000 191 3.8899 0.00000 192 4.0477 0.00000 193 4.1390 0.00000 194 4.2153 0.00000 195 4.2672 0.00000 196 4.3552 0.00000 197 4.4911 0.00000 198 4.5121 0.00000 199 4.6171 0.00000 200 4.6299 0.00000 201 4.7991 0.00000 202 4.8104 0.00000 203 4.8889 0.00000 204 4.9595 0.00000 205 4.9953 0.00000 206 5.1160 0.00000 207 5.1607 0.00000 208 5.1949 0.00000 209 5.3054 0.00000 210 5.4143 0.00000 211 5.4231 0.00000 212 5.5178 0.00000 213 5.5236 0.00000 214 5.5438 0.00000 215 5.6582 0.00000 216 5.6665 0.00000 217 5.7586 0.00000 218 5.7886 0.00000 219 5.8101 0.00000 220 5.8391 0.00000 221 5.9224 0.00000 222 5.9227 0.00000 223 6.0236 0.00000 224 6.0250 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5530 2.00000 2 -28.5530 2.00000 3 -26.3629 2.00000 4 -26.3629 2.00000 5 -25.6861 2.00000 6 -25.6861 2.00000 7 -25.5520 2.00000 8 -25.5520 2.00000 9 -25.2396 2.00000 10 -25.2396 2.00000 11 -25.0969 2.00000 12 -25.0969 2.00000 13 -24.6400 2.00000 14 -24.6400 2.00000 15 -24.4163 2.00000 16 -24.4163 2.00000 17 -24.4051 2.00000 18 -24.4051 2.00000 19 -24.3421 2.00000 20 -24.3421 2.00000 21 -24.1289 2.00000 22 -24.1289 2.00000 23 -23.3201 2.00000 24 -23.3201 2.00000 25 -23.1015 2.00000 26 -23.1015 2.00000 27 -22.1547 2.00000 28 -22.1547 2.00000 29 -21.8028 2.00000 30 -21.8028 2.00000 31 -21.5673 2.00000 32 -21.5673 2.00000 33 -21.2575 2.00000 34 -21.2575 2.00000 35 -20.3228 2.00000 36 -20.3228 2.00000 37 -20.2577 2.00000 38 -20.2577 2.00000 39 -20.0566 2.00000 40 -20.0566 2.00000 41 -14.7385 2.00000 42 -14.7385 2.00000 43 -14.2047 2.00000 44 -14.2047 2.00000 45 -13.6531 2.00000 46 -13.6531 2.00000 47 -13.4603 2.00000 48 -13.4603 2.00000 49 -12.9273 2.00000 50 -12.9273 2.00000 51 -12.8727 2.00000 52 -12.8727 2.00000 53 -12.6358 2.00000 54 -12.6358 2.00000 55 -11.9364 2.00000 56 -11.9364 2.00000 57 -11.6460 2.00000 58 -11.6460 2.00000 59 -11.5082 2.00000 60 -11.5082 2.00000 61 -11.2850 2.00000 62 -11.2850 2.00000 63 -10.8950 2.00000 64 -10.8950 2.00000 65 -10.7734 2.00000 66 -10.7734 2.00000 67 -10.7314 2.00000 68 -10.7314 2.00000 69 -10.6038 2.00000 70 -10.6038 2.00000 71 -10.3093 2.00000 72 -10.3093 2.00000 73 -10.0949 2.00000 74 -10.0949 2.00000 75 -10.0198 2.00000 76 -10.0198 2.00000 77 -9.8549 2.00000 78 -9.8549 2.00000 79 -9.7383 2.00000 80 -9.7383 2.00000 81 -9.7025 2.00000 82 -9.7025 2.00000 83 -9.5725 2.00000 84 -9.5725 2.00000 85 -8.9844 2.00000 86 -8.9844 2.00000 87 -8.7235 2.00000 88 -8.7235 2.00000 89 -8.5309 2.00000 90 -8.5309 2.00000 91 -8.4683 2.00000 92 -8.4683 2.00000 93 -8.3565 2.00000 94 -8.3565 2.00000 95 -8.1700 2.00000 96 -8.1700 2.00000 97 -8.0749 2.00000 98 -8.0749 2.00000 99 -8.0388 2.00000 100 -8.0388 2.00000 101 -7.9572 2.00000 102 -7.9572 2.00000 103 -7.8665 2.00000 104 -7.8665 2.00000 105 -7.7776 2.00000 106 -7.7776 2.00000 107 -7.7495 2.00000 108 -7.7495 2.00000 109 -7.5548 2.00000 110 -7.5548 2.00000 111 -7.4929 2.00000 112 -7.4929 2.00000 113 -7.4453 2.00000 114 -7.4453 2.00000 115 -7.0756 2.00000 116 -7.0756 2.00000 117 -6.8554 2.00000 118 -6.8554 2.00000 119 -6.7292 2.00000 120 -6.7292 2.00000 121 -6.6653 2.00000 122 -6.6653 2.00000 123 -6.4215 2.00000 124 -6.4215 2.00000 125 -6.3334 2.00000 126 -6.3334 2.00000 127 -6.2373 2.00000 128 -6.2373 2.00000 129 -6.1474 2.00000 130 -6.1474 2.00000 131 -6.0372 2.00000 132 -6.0372 2.00000 133 -5.3357 2.00000 134 -5.3357 2.00000 135 -5.2420 2.00000 136 -5.2420 2.00000 137 -4.9906 2.00000 138 -4.9906 2.00000 139 -4.7764 2.00000 140 -4.7764 2.00000 141 -4.4717 2.00000 142 -4.4717 2.00000 143 -4.3128 2.00000 144 -4.3128 2.00000 145 -4.2476 2.00000 146 -4.2476 2.00000 147 -3.9191 2.00000 148 -3.9191 2.00000 149 -3.7572 2.00000 150 -3.7572 2.00000 151 -3.7047 2.00000 152 -3.7047 2.00000 153 -3.4856 2.00000 154 -3.4856 2.00000 155 -2.4046 2.00000 156 -2.4046 2.00000 157 -2.1750 2.00000 158 -2.1750 2.00000 159 -1.9218 2.00000 160 -1.9218 2.00000 161 -1.1076 0.00000 162 -1.1076 0.00000 163 0.3938 0.00000 164 0.3938 0.00000 165 1.2174 0.00000 166 1.2174 0.00000 167 1.5770 0.00000 168 1.5770 0.00000 169 1.8655 0.00000 170 1.8655 0.00000 171 2.1154 0.00000 172 2.1154 0.00000 173 2.4380 0.00000 174 2.4380 0.00000 175 2.6370 0.00000 176 2.6370 0.00000 177 2.8801 0.00000 178 2.8801 0.00000 179 3.0120 0.00000 180 3.0120 0.00000 181 3.0838 0.00000 182 3.0838 0.00000 183 3.2177 0.00000 184 3.2177 0.00000 185 3.3756 0.00000 186 3.3756 0.00000 187 3.5824 0.00000 188 3.5824 0.00000 189 3.7688 0.00000 190 3.7688 0.00000 191 3.9254 0.00000 192 3.9254 0.00000 193 4.2709 0.00000 194 4.2709 0.00000 195 4.4138 0.00000 196 4.4138 0.00000 197 4.4953 0.00000 198 4.4953 0.00000 199 4.5909 0.00000 200 4.5909 0.00000 201 4.7632 0.00000 202 4.7632 0.00000 203 4.9502 0.00000 204 4.9502 0.00000 205 4.9946 0.00000 206 4.9946 0.00000 207 5.1640 0.00000 208 5.1640 0.00000 209 5.1801 0.00000 210 5.1801 0.00000 211 5.4216 0.00000 212 5.4216 0.00000 213 5.5433 0.00000 214 5.5433 0.00000 215 5.6045 0.00000 216 5.6045 0.00000 217 5.6774 0.00000 218 5.6774 0.00000 219 5.8080 0.00000 220 5.8080 0.00000 221 5.9037 0.00000 222 5.9037 0.00000 223 5.9513 0.00000 224 5.9513 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5509 2.00000 2 -28.5507 2.00000 3 -26.3637 2.00000 4 -26.3612 2.00000 5 -25.6796 2.00000 6 -25.6690 2.00000 7 -25.5755 2.00000 8 -25.5678 2.00000 9 -25.2355 2.00000 10 -25.2186 2.00000 11 -25.1179 2.00000 12 -25.1107 2.00000 13 -24.7079 2.00000 14 -24.7065 2.00000 15 -24.4526 2.00000 16 -24.4406 2.00000 17 -24.4157 2.00000 18 -24.4148 2.00000 19 -24.2298 2.00000 20 -24.2247 2.00000 21 -24.1148 2.00000 22 -24.1133 2.00000 23 -23.3267 2.00000 24 -23.3135 2.00000 25 -23.1033 2.00000 26 -23.1014 2.00000 27 -22.1539 2.00000 28 -22.1491 2.00000 29 -21.8445 2.00000 30 -21.8326 2.00000 31 -21.5501 2.00000 32 -21.5231 2.00000 33 -21.2754 2.00000 34 -21.2234 2.00000 35 -20.3416 2.00000 36 -20.3062 2.00000 37 -20.2744 2.00000 38 -20.2663 2.00000 39 -20.0725 2.00000 40 -20.0269 2.00000 41 -14.8265 2.00000 42 -14.7600 2.00000 43 -14.2145 2.00000 44 -14.1952 2.00000 45 -13.7807 2.00000 46 -13.7393 2.00000 47 -13.4413 2.00000 48 -13.3924 2.00000 49 -13.1213 2.00000 50 -13.0803 2.00000 51 -12.8311 2.00000 52 -12.7513 2.00000 53 -12.5695 2.00000 54 -12.5579 2.00000 55 -11.8821 2.00000 56 -11.7956 2.00000 57 -11.6922 2.00000 58 -11.6568 2.00000 59 -11.4611 2.00000 60 -11.3231 2.00000 61 -11.3162 2.00000 62 -11.1370 2.00000 63 -10.9844 2.00000 64 -10.8631 2.00000 65 -10.7944 2.00000 66 -10.7859 2.00000 67 -10.7233 2.00000 68 -10.6712 2.00000 69 -10.6344 2.00000 70 -10.4788 2.00000 71 -10.2573 2.00000 72 -10.2524 2.00000 73 -10.0936 2.00000 74 -10.0801 2.00000 75 -10.0384 2.00000 76 -9.9870 2.00000 77 -9.9762 2.00000 78 -9.9473 2.00000 79 -9.7335 2.00000 80 -9.6946 2.00000 81 -9.6914 2.00000 82 -9.6726 2.00000 83 -9.5543 2.00000 84 -9.5276 2.00000 85 -9.0589 2.00000 86 -9.0117 2.00000 87 -8.7895 2.00000 88 -8.7633 2.00000 89 -8.6342 2.00000 90 -8.5681 2.00000 91 -8.4171 2.00000 92 -8.3922 2.00000 93 -8.3178 2.00000 94 -8.3094 2.00000 95 -8.1932 2.00000 96 -8.1785 2.00000 97 -8.1299 2.00000 98 -8.1069 2.00000 99 -8.0439 2.00000 100 -8.0329 2.00000 101 -7.9904 2.00000 102 -7.9877 2.00000 103 -7.9031 2.00000 104 -7.8743 2.00000 105 -7.7996 2.00000 106 -7.7630 2.00000 107 -7.6817 2.00000 108 -7.6770 2.00000 109 -7.5748 2.00000 110 -7.5661 2.00000 111 -7.5461 2.00000 112 -7.4675 2.00000 113 -7.4499 2.00000 114 -7.4070 2.00000 115 -7.1667 2.00000 116 -7.0234 2.00000 117 -6.9633 2.00000 118 -6.7717 2.00000 119 -6.7500 2.00000 120 -6.6996 2.00000 121 -6.6542 2.00000 122 -6.6470 2.00000 123 -6.4412 2.00000 124 -6.4164 2.00000 125 -6.3810 2.00000 126 -6.2672 2.00000 127 -6.2671 2.00000 128 -6.2450 2.00000 129 -6.2101 2.00000 130 -6.1669 2.00000 131 -6.1029 2.00000 132 -6.0973 2.00000 133 -5.4039 2.00000 134 -5.3279 2.00000 135 -5.3016 2.00000 136 -5.1905 2.00000 137 -4.9982 2.00000 138 -4.9162 2.00000 139 -4.8120 2.00000 140 -4.8115 2.00000 141 -4.5235 2.00000 142 -4.4099 2.00000 143 -4.3672 2.00000 144 -4.3206 2.00000 145 -4.2447 2.00000 146 -4.2201 2.00000 147 -3.9306 2.00000 148 -3.9165 2.00000 149 -3.8121 2.00000 150 -3.7219 2.00000 151 -3.6979 2.00000 152 -3.6976 2.00000 153 -3.4972 2.00000 154 -3.4462 2.00000 155 -2.4222 2.00000 156 -2.3856 2.00000 157 -2.2062 2.00000 158 -2.1335 2.00000 159 -1.9305 2.00000 160 -1.9119 2.00000 161 -0.9109 0.00000 162 -0.7558 0.00000 163 0.1892 0.00000 164 0.2983 0.00000 165 0.8942 0.00000 166 1.0668 0.00000 167 1.5528 0.00000 168 1.6556 0.00000 169 2.0416 0.00000 170 2.0594 0.00000 171 2.0864 0.00000 172 2.2638 0.00000 173 2.4723 0.00000 174 2.5264 0.00000 175 2.6040 0.00000 176 2.6627 0.00000 177 2.8368 0.00000 178 2.8799 0.00000 179 2.9633 0.00000 180 3.0969 0.00000 181 3.1231 0.00000 182 3.1462 0.00000 183 3.2209 0.00000 184 3.2387 0.00000 185 3.3247 0.00000 186 3.3867 0.00000 187 3.6083 0.00000 188 3.6245 0.00000 189 3.6942 0.00000 190 3.7286 0.00000 191 3.8611 0.00000 192 3.9062 0.00000 193 4.1593 0.00000 194 4.1780 0.00000 195 4.3293 0.00000 196 4.3919 0.00000 197 4.4650 0.00000 198 4.4808 0.00000 199 4.6589 0.00000 200 4.6812 0.00000 201 4.7948 0.00000 202 4.8463 0.00000 203 4.8554 0.00000 204 4.9750 0.00000 205 4.9948 0.00000 206 5.0147 0.00000 207 5.0465 0.00000 208 5.2123 0.00000 209 5.2613 0.00000 210 5.3598 0.00000 211 5.3929 0.00000 212 5.5027 0.00000 213 5.5863 0.00000 214 5.6064 0.00000 215 5.6578 0.00000 216 5.6604 0.00000 217 5.6782 0.00000 218 5.7322 0.00000 219 5.7759 0.00000 220 5.8261 0.00000 221 5.8835 0.00000 222 5.8898 0.00000 223 5.9371 0.00000 224 6.0195 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.342 -0.003 -0.011 10.345 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.342 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.017 -0.044 0.014 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.012 -0.003 0.014 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.043 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289210 Edisp (eV): -5.31691 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78658.02324 78997.49877-85553.26481 -384.81592 356.73564 318.21406 Hartree 83406.50937 83726.23993-77775.26994 -196.91402 181.11696 187.08476 E(xc) -1470.63182 -1470.23965 -1473.94421 -0.90904 0.87707 0.87234 Local ************************158959.67227 547.11934 -506.59090 -480.14474 n-local -842.90305 -835.65274 -856.96613 -3.09241 0.74887 1.08161 augment 206.64091 209.13902 220.22228 2.20507 -2.03132 -1.53653 Kinetic 6060.87972 6084.26703 6269.98723 36.74140 -30.66740 -26.75901 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71212 -6.42402 -5.80996 0.05729 -0.18554 0.02965 ------------------------------------------------------------------------------------- Total 3.31793 1.21264 -2.63462 0.39171 0.00338 -1.15786 in kB 2.86405 1.04675 -2.27421 0.33813 0.00292 -0.99947 external pressure = 0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 0.293E+01 0.144E+03 -.322E+01 -.233E+01 -.146E+03 -.517E+00 -.625E+00 0.152E+01 -.462E-03 -.575E-04 0.104E-02 0.377E+01 0.293E+01 0.144E+03 -.322E+01 -.233E+01 -.146E+03 -.517E+00 -.625E+00 0.152E+01 -.462E-03 -.575E-04 0.104E-02 -.528E+00 0.952E+00 -.278E+03 0.267E+00 -.154E+01 0.277E+03 0.259E+00 0.604E+00 0.107E+01 0.375E-03 -.164E-03 0.201E-02 -.528E+00 0.952E+00 -.278E+03 0.267E+00 -.154E+01 0.277E+03 0.259E+00 0.604E+00 0.107E+01 0.375E-03 -.164E-03 0.201E-02 -.991E+01 -.817E+01 -.287E+03 0.845E+01 0.964E+01 0.281E+03 0.144E+01 -.144E+01 0.582E+01 -.703E-03 -.650E-03 0.758E-02 0.478E+01 0.289E+01 0.991E+03 -.597E+01 -.580E+01 -.997E+03 0.119E+01 0.283E+01 0.605E+01 -.581E-04 0.156E-02 -.129E-02 -.991E+01 -.817E+01 -.287E+03 0.845E+01 0.964E+01 0.281E+03 0.144E+01 -.144E+01 0.582E+01 -.703E-03 -.650E-03 0.758E-02 0.478E+01 0.289E+01 0.991E+03 -.597E+01 -.580E+01 -.997E+03 0.119E+01 0.283E+01 0.605E+01 -.581E-04 0.156E-02 -.129E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.105E+02 -.188E-02 0.256E-02 0.924E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.189E+02 -.384E-02 0.266E-03 -.312E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.160E+03 -.353E+02 0.220E+02 0.105E+02 -.188E-02 0.256E-02 0.924E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.189E+02 -.384E-02 0.266E-03 -.312E-02 -.165E+02 -.912E+02 -.856E+03 0.187E+02 0.102E+03 0.886E+03 -.216E+01 -.111E+02 -.304E+02 0.140E-03 -.787E-03 0.352E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.188E-03 -.506E-04 0.113E-03 -.165E+02 -.912E+02 -.856E+03 0.187E+02 0.102E+03 0.886E+03 -.216E+01 -.111E+02 -.304E+02 0.140E-03 -.787E-03 0.352E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.188E-03 -.506E-04 0.113E-03 0.111E+02 -.202E+03 0.358E+02 -.143E+02 0.242E+03 -.666E+02 0.320E+01 -.407E+02 0.308E+02 0.309E-02 0.493E-02 0.450E-02 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.491E+01 0.133E+02 -.294E+02 0.469E-03 -.160E-02 -.271E-02 0.111E+02 -.202E+03 0.358E+02 -.143E+02 0.242E+03 -.666E+02 0.320E+01 -.407E+02 0.308E+02 0.309E-02 0.493E-02 0.450E-02 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.491E+01 0.133E+02 -.294E+02 0.469E-03 -.160E-02 -.271E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 -.284E-02 -.413E-03 0.419E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.728E+01 0.284E-02 -.137E-02 -.167E-02 0.175E+03 0.145E+03 -.242E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 -.284E-02 -.413E-03 0.419E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.728E+01 0.284E-02 -.137E-02 -.167E-02 -.650E+01 -.139E+02 0.196E+03 -.827E+01 0.797E+01 -.231E+03 0.148E+02 0.593E+01 0.353E+02 0.410E-03 -.130E-02 0.115E-01 0.150E+02 0.274E+02 0.590E+03 -.569E+01 -.387E+02 -.563E+03 -.927E+01 0.112E+02 -.267E+02 0.147E-03 0.324E-02 0.215E-02 -.650E+01 -.139E+02 0.196E+03 -.827E+01 0.797E+01 -.231E+03 0.148E+02 0.593E+01 0.353E+02 0.410E-03 -.130E-02 0.115E-01 0.150E+02 0.274E+02 0.590E+03 -.569E+01 -.387E+02 -.563E+03 -.927E+01 0.112E+02 -.267E+02 0.147E-03 0.324E-02 0.215E-02 -.395E+02 0.419E+02 0.950E+02 0.762E+02 -.495E+02 -.776E+02 -.367E+02 0.755E+01 -.174E+02 0.318E-02 -.347E-02 0.456E-02 0.449E+02 -.543E+02 0.732E+03 -.677E+02 0.613E+02 -.720E+03 0.228E+02 -.705E+01 -.118E+02 0.569E-03 -.307E-02 0.158E-02 -.395E+02 0.419E+02 0.950E+02 0.762E+02 -.495E+02 -.776E+02 -.367E+02 0.755E+01 -.174E+02 0.318E-02 -.347E-02 0.456E-02 0.449E+02 -.543E+02 0.732E+03 -.677E+02 0.613E+02 -.720E+03 0.228E+02 -.705E+01 -.118E+02 0.569E-03 -.307E-02 0.158E-02 0.562E+02 -.324E+02 0.168E+03 -.766E+02 0.407E+02 -.137E+03 0.203E+02 -.824E+01 -.315E+02 0.120E-02 0.139E-02 0.393E-02 -.563E+02 -.897E+01 0.523E+03 0.427E+02 -.379E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.626E-03 -.923E-03 0.463E-03 0.562E+02 -.324E+02 0.168E+03 -.766E+02 0.407E+02 -.137E+03 0.203E+02 -.824E+01 -.315E+02 0.120E-02 0.139E-02 0.393E-02 -.563E+02 -.897E+01 0.523E+03 0.427E+02 -.379E+01 -.497E+03 0.135E+02 0.128E+02 -.266E+02 0.626E-03 -.923E-03 0.463E-03 0.389E+01 -.727E+01 -.751E+03 -.221E+02 0.821E+01 0.779E+03 0.183E+02 -.917E+00 -.279E+02 -.131E-02 -.151E-02 0.672E-02 0.326E+02 0.732E+01 -.108E+04 -.532E+02 0.923E+01 0.111E+04 0.207E+02 -.166E+02 -.276E+02 -.586E-02 -.397E-02 0.109E-01 0.389E+01 -.727E+01 -.751E+03 -.221E+02 0.821E+01 0.779E+03 0.183E+02 -.917E+00 -.279E+02 -.131E-02 -.151E-02 0.672E-02 0.326E+02 0.732E+01 -.108E+04 -.532E+02 0.923E+01 0.111E+04 0.207E+02 -.166E+02 -.276E+02 -.586E-02 -.397E-02 0.109E-01 0.230E+01 0.147E+01 -.787E+03 0.144E+02 0.103E+01 0.814E+03 -.167E+02 -.250E+01 -.267E+02 0.280E-02 0.788E-02 0.553E-02 -.326E+02 0.104E+02 -.108E+04 0.542E+02 0.783E+01 0.111E+04 -.215E+02 -.184E+02 -.267E+02 -.426E-02 -.122E-02 0.475E-06 0.230E+01 0.147E+01 -.787E+03 0.144E+02 0.103E+01 0.814E+03 -.167E+02 -.250E+01 -.267E+02 0.280E-02 0.788E-02 0.553E-02 -.326E+02 0.104E+02 -.108E+04 0.542E+02 0.783E+01 0.111E+04 -.215E+02 -.184E+02 -.267E+02 -.426E-02 -.122E-02 0.475E-06 -.323E+02 -.370E+02 -.110E+04 0.584E+02 0.456E+02 0.107E+04 -.261E+02 -.862E+01 0.327E+02 -.349E-02 -.362E-03 0.449E-02 0.479E+01 -.107E+02 -.394E+03 -.356E+01 0.262E+02 0.418E+03 -.127E+01 -.156E+02 -.243E+02 0.444E-02 0.725E-03 0.556E-02 -.323E+02 -.370E+02 -.110E+04 0.584E+02 0.456E+02 0.107E+04 -.261E+02 -.862E+01 0.327E+02 -.349E-02 -.362E-03 0.449E-02 0.479E+01 -.107E+02 -.394E+03 -.356E+01 0.262E+02 0.418E+03 -.127E+01 -.156E+02 -.243E+02 0.444E-02 0.725E-03 0.556E-02 0.104E+02 -.531E+02 -.242E+02 -.121E+02 0.595E+02 0.293E+02 0.180E+01 -.639E+01 -.508E+01 -.117E-03 0.285E-03 0.154E-02 0.109E+01 0.118E+02 0.173E+03 0.636E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.452E+01 0.912E-04 -.118E-03 -.246E-03 0.104E+02 -.531E+02 -.242E+02 -.121E+02 0.595E+02 0.293E+02 0.180E+01 -.639E+01 -.508E+01 -.117E-03 0.285E-03 0.154E-02 0.109E+01 0.118E+02 0.173E+03 0.636E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.452E+01 0.912E-04 -.118E-03 -.246E-03 -.500E+02 0.319E+02 -.518E+01 0.561E+02 -.363E+02 0.850E+01 -.616E+01 0.446E+01 -.331E+01 0.352E-03 -.273E-03 0.156E-02 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.285E+02 -.137E+03 0.546E+01 -.501E+01 0.220E+01 0.267E-03 -.472E-04 0.330E-03 -.500E+02 0.319E+02 -.518E+01 0.561E+02 -.363E+02 0.850E+01 -.616E+01 0.446E+01 -.331E+01 0.352E-03 -.273E-03 0.156E-02 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.285E+02 -.137E+03 0.546E+01 -.501E+01 0.220E+01 0.267E-03 -.472E-04 0.330E-03 0.564E+02 0.526E+02 0.483E+02 -.626E+02 -.579E+02 -.503E+02 0.621E+01 0.522E+01 0.201E+01 0.552E-03 0.141E-03 0.114E-02 -.350E+02 -.242E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.386E+01 -.299E+00 0.140E-03 0.138E-03 0.495E-04 0.564E+02 0.526E+02 0.483E+02 -.626E+02 -.579E+02 -.503E+02 0.621E+01 0.522E+01 0.201E+01 0.552E-03 0.141E-03 0.114E-02 -.350E+02 -.242E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.386E+01 -.299E+00 0.140E-03 0.138E-03 0.495E-04 0.252E+02 -.557E+02 0.251E+02 -.282E+02 0.629E+02 -.260E+02 0.296E+01 -.713E+01 0.899E+00 0.283E-03 -.419E-03 0.113E-02 -.853E+01 0.222E+02 0.190E+03 0.914E+01 -.276E+02 -.195E+03 -.581E+00 0.546E+01 0.477E+01 -.891E-04 -.426E-03 -.283E-03 0.252E+02 -.557E+02 0.251E+02 -.282E+02 0.629E+02 -.260E+02 0.296E+01 -.713E+01 0.899E+00 0.283E-03 -.419E-03 0.113E-02 -.853E+01 0.222E+02 0.190E+03 0.914E+01 -.276E+02 -.195E+03 -.581E+00 0.546E+01 0.477E+01 -.891E-04 -.426E-03 -.283E-03 -.672E+02 -.219E+02 0.759E+02 0.744E+02 0.237E+02 -.792E+02 -.713E+01 -.172E+01 0.326E+01 0.149E-03 -.229E-04 0.564E-03 0.138E+01 -.278E+01 0.163E+03 -.476E+01 0.333E+01 -.167E+03 0.341E+01 -.556E+00 0.470E+01 -.118E-03 -.462E-04 -.123E-03 -.672E+02 -.219E+02 0.759E+02 0.744E+02 0.237E+02 -.792E+02 -.713E+01 -.172E+01 0.326E+01 0.149E-03 -.229E-04 0.564E-03 0.138E+01 -.278E+01 0.163E+03 -.476E+01 0.333E+01 -.167E+03 0.341E+01 -.556E+00 0.470E+01 -.118E-03 -.462E-04 -.123E-03 0.297E+02 0.252E+02 0.823E+02 -.318E+02 -.290E+02 -.861E+02 0.216E+01 0.374E+01 0.382E+01 0.537E-04 0.189E-03 0.407E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.363E-04 -.468E-04 0.189E-03 0.297E+02 0.252E+02 0.823E+02 -.318E+02 -.290E+02 -.861E+02 0.216E+01 0.374E+01 0.382E+01 0.537E-04 0.189E-03 0.407E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.363E-04 -.468E-04 0.189E-03 0.273E+01 -.216E+02 -.399E+02 -.389E+01 0.259E+02 0.342E+02 0.117E+01 -.434E+01 0.568E+01 -.363E-04 -.191E-04 0.150E-02 0.157E+02 0.627E+02 -.150E+03 -.160E+02 -.699E+02 0.147E+03 0.284E+00 0.720E+01 0.241E+01 -.221E-03 0.862E-03 0.128E-02 0.273E+01 -.216E+02 -.399E+02 -.389E+01 0.259E+02 0.342E+02 0.117E+01 -.434E+01 0.568E+01 -.363E-04 -.191E-04 0.150E-02 0.157E+02 0.627E+02 -.150E+03 -.160E+02 -.699E+02 0.147E+03 0.284E+00 0.720E+01 0.241E+01 -.221E-03 0.862E-03 0.128E-02 -.502E+02 0.124E+02 -.104E+03 0.565E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 -.844E-04 0.131E-03 0.121E-02 -.511E+02 -.198E+02 -.149E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.885E-03 -.532E-03 0.143E-02 -.502E+02 0.124E+02 -.104E+03 0.565E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 -.844E-04 0.131E-03 0.121E-02 -.511E+02 -.198E+02 -.149E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.885E-03 -.532E-03 0.143E-02 0.477E+02 0.154E+02 -.105E+03 -.537E+02 -.194E+02 0.104E+03 0.600E+01 0.397E+01 0.159E+01 -.129E-03 0.149E-03 0.954E-03 0.513E+02 -.164E+02 -.145E+03 -.577E+02 0.187E+02 0.141E+03 0.645E+01 -.228E+01 0.331E+01 -.373E-03 -.290E-04 0.631E-03 0.477E+02 0.154E+02 -.105E+03 -.537E+02 -.194E+02 0.104E+03 0.600E+01 0.397E+01 0.159E+01 -.129E-03 0.149E-03 0.954E-03 0.513E+02 -.164E+02 -.145E+03 -.577E+02 0.187E+02 0.141E+03 0.645E+01 -.228E+01 0.331E+01 -.373E-03 -.290E-04 0.631E-03 -.347E+01 -.132E+02 -.494E+02 0.456E+01 0.170E+02 0.442E+02 -.111E+01 -.379E+01 0.515E+01 -.569E-04 0.191E-03 0.140E-02 -.131E+02 0.670E+02 -.155E+03 0.132E+02 -.745E+02 0.153E+03 -.115E+00 0.754E+01 0.194E+01 -.137E-03 -.782E-03 0.488E-03 -.347E+01 -.132E+02 -.494E+02 0.456E+01 0.170E+02 0.442E+02 -.111E+01 -.379E+01 0.515E+01 -.569E-04 0.191E-03 0.140E-02 -.131E+02 0.670E+02 -.155E+03 0.132E+02 -.745E+02 0.153E+03 -.115E+00 0.754E+01 0.194E+01 -.137E-03 -.782E-03 0.488E-03 0.657E+02 -.478E+02 -.211E+03 -.724E+02 0.525E+02 0.213E+03 0.666E+01 -.472E+01 -.220E+01 -.119E-03 0.217E-04 0.471E-03 0.376E+02 0.112E+02 -.565E+01 -.442E+02 -.129E+02 0.174E+01 0.663E+01 0.166E+01 0.387E+01 0.337E-03 0.836E-04 0.141E-02 0.657E+02 -.478E+02 -.211E+03 -.724E+02 0.525E+02 0.213E+03 0.666E+01 -.472E+01 -.220E+01 -.119E-03 0.217E-04 0.471E-03 0.376E+02 0.112E+02 -.565E+01 -.442E+02 -.129E+02 0.174E+01 0.663E+01 0.166E+01 0.387E+01 0.337E-03 0.836E-04 0.141E-02 -.153E+02 0.536E+02 -.245E+03 0.169E+02 -.593E+02 0.251E+03 -.154E+01 0.579E+01 -.593E+01 0.641E-04 -.119E-03 0.330E-03 -.332E+02 0.222E+02 -.544E+01 0.396E+02 -.249E+02 0.147E+01 -.635E+01 0.270E+01 0.391E+01 -.743E-04 -.117E-04 0.161E-02 -.153E+02 0.536E+02 -.245E+03 0.169E+02 -.593E+02 0.251E+03 -.154E+01 0.579E+01 -.593E+01 0.641E-04 -.119E-03 0.330E-03 -.332E+02 0.222E+02 -.544E+01 0.396E+02 -.249E+02 0.147E+01 -.635E+01 0.270E+01 0.391E+01 -.743E-04 -.117E-04 0.161E-02 ----------------------------------------------------------------------------------------------- -.256E+01 0.467E+02 0.147E+03 -.568E-13 -.533E-13 -.216E-12 0.257E+01 -.467E+02 -.147E+03 -.880E-02 0.190E-02 0.199E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26263 -0.10510 15.12651 0.029135 -0.001787 -0.014291 3.34260 4.84519 15.12651 0.029135 -0.001787 -0.014291 6.97950 9.12713 21.22685 -0.003259 0.011087 -0.000553 3.37426 4.17684 21.22685 -0.003259 0.011087 -0.000553 3.26167 8.19510 19.01671 -0.008064 0.031022 -0.074274 3.79572 1.50629 12.62432 0.007330 -0.069399 -0.028690 6.86691 3.24481 19.01671 -0.008064 0.031022 -0.074274 0.19048 6.45659 12.62432 0.007330 -0.069399 -0.028690 0.89947 2.45814 18.77884 -0.004673 0.001414 0.003762 6.29451 7.37997 12.29784 -0.026206 0.034473 0.009458 4.50471 7.40844 18.77884 -0.004673 0.001414 0.003762 2.68928 2.42967 12.29784 -0.026206 0.034473 0.009458 3.36583 8.74944 20.48304 -0.018924 0.007849 0.006443 3.89136 0.34154 11.77902 -0.003368 0.013138 -0.007381 6.97107 3.79915 20.48304 -0.018924 0.007849 0.006443 0.28613 5.29183 11.77902 -0.003368 0.013138 -0.007381 3.10947 9.33654 18.14172 0.006036 -0.033840 0.019416 3.55239 0.99363 14.09676 -0.005593 0.003277 0.021771 6.71471 4.38625 18.14172 0.006036 -0.033840 0.019416 -0.05285 5.94392 14.09676 -0.005593 0.003277 0.021771 2.10184 7.27333 18.98359 0.011447 0.025669 -0.014525 5.08946 2.28477 12.69392 0.036353 0.030077 0.013806 5.70708 2.32303 18.98359 0.011447 0.025669 -0.014525 1.48422 7.23507 12.69392 0.036353 0.030077 0.013806 1.10446 0.61508 16.55349 0.019761 -0.018375 0.016031 5.40721 8.78289 14.20692 0.008291 -0.011838 -0.020402 4.70969 5.56537 16.55349 0.019761 -0.018375 0.016031 1.80197 3.83260 14.20692 0.008291 -0.011838 -0.020402 1.83532 5.23268 16.62960 -0.020024 -0.029681 -0.003019 4.86493 4.60045 13.88333 0.015793 0.017273 0.021097 5.44055 0.28238 16.62960 -0.020024 -0.029681 -0.003019 1.25969 9.55075 13.88333 0.015793 0.017273 0.021097 0.52081 7.70687 15.87148 -0.030616 0.018705 0.042997 6.70596 1.90277 14.61695 -0.037937 -0.000982 -0.021362 4.12604 2.75658 15.87148 -0.030616 0.018705 0.042997 3.10073 6.85307 14.61695 -0.037937 -0.000982 -0.021362 1.29133 0.58051 20.64829 0.029412 0.011867 0.008776 1.29149 7.88687 22.00014 -0.006386 -0.014779 -0.009663 4.89657 5.53080 20.64829 0.029412 0.011867 0.008776 4.89672 2.93657 22.00014 -0.006386 -0.014779 -0.009663 1.80757 5.50103 20.78942 -0.008604 -0.004895 0.024537 1.85646 2.92455 21.98678 0.038261 -0.098826 0.002717 5.41280 0.55074 20.78942 -0.008604 -0.004895 0.024537 5.46169 7.87485 21.98678 0.038261 -0.098826 0.002717 3.47711 5.11187 23.15443 0.007368 -0.043094 0.008555 3.31566 3.34531 19.41263 -0.045598 0.006000 0.009732 7.08235 0.16158 23.15443 0.007368 -0.043094 0.008555 6.92090 8.29560 19.41263 -0.045598 0.006000 0.009732 0.90771 1.34902 17.16156 0.011233 0.002016 0.015312 5.73567 8.25042 13.36913 -0.003419 0.019009 0.013455 4.51295 6.29932 17.16156 0.011233 0.002016 0.015312 2.13044 3.30012 13.36913 -0.003419 0.019009 0.013455 1.82701 0.10248 16.96348 -0.006740 -0.001129 -0.003070 4.71201 9.42828 13.91463 0.010913 0.010944 -0.002404 5.43225 5.05278 16.96348 -0.006740 -0.001129 -0.003070 1.10677 4.47799 13.91463 0.010913 0.010944 -0.002404 1.10008 4.63812 16.39147 0.030005 -0.002302 -0.015401 5.71651 5.12851 13.91719 -0.020788 -0.023064 -0.007920 4.70532 9.58841 16.39147 0.030005 -0.002302 -0.015401 2.11127 0.17821 13.91719 -0.020788 -0.023064 -0.007920 1.44084 6.13459 16.50518 0.020769 -0.014441 0.007148 4.95931 3.84150 13.23559 0.015001 -0.001189 -0.006694 5.04607 1.18429 16.50518 0.020769 -0.014441 0.007148 1.35408 8.79180 13.23559 0.015001 -0.001189 -0.006694 1.39514 7.91325 15.46723 0.037308 0.013455 -0.019815 6.09888 2.01249 13.77962 0.017306 -0.012481 0.024926 5.00037 2.96295 15.46723 0.037308 0.013455 -0.019815 2.49364 6.96279 13.77962 0.017306 -0.012481 0.024926 0.16087 7.02958 15.16188 -0.015279 -0.016943 -0.010817 0.33025 2.37921 14.40918 0.003158 0.004264 0.004821 3.76611 2.07928 15.16188 -0.015279 -0.016943 -0.010817 3.93548 7.32950 14.40918 0.003158 0.004264 0.004821 1.13805 1.17934 19.85540 -0.009361 -0.012007 -0.001264 1.26218 6.94747 21.67311 -0.005583 0.009596 0.010982 4.74329 6.12964 19.85540 -0.009361 -0.012007 -0.001264 4.86742 1.99717 21.67311 -0.005583 0.009596 0.010982 2.12535 0.06990 20.45894 -0.032396 -0.005894 -0.010021 2.13396 8.20245 21.56561 -0.021114 0.010047 0.015886 5.73059 5.02020 20.45894 -0.032396 -0.005894 -0.010021 5.73919 3.25216 21.56561 -0.021114 0.010047 0.015886 0.99694 4.96152 20.56456 -0.016785 -0.003683 -0.013637 1.01531 3.21395 21.54238 -0.014996 0.010195 0.008931 4.60218 0.01123 20.56456 -0.016785 -0.003683 -0.013637 4.62054 8.16424 21.54238 -0.014996 0.010195 0.008931 1.97407 6.10280 19.97992 -0.004108 0.012130 -0.016093 1.86789 1.96819 21.72690 -0.011101 0.052530 0.006959 5.57930 1.15250 19.97992 -0.004108 0.012130 -0.016093 5.47312 6.91849 21.72690 -0.011101 0.052530 0.006959 2.70572 5.63622 23.42813 -0.011920 0.031056 0.014409 2.48637 3.12705 18.92221 0.023363 0.017099 -0.001424 6.31095 0.68593 23.42813 -0.011920 0.031056 0.014409 6.09160 8.07735 18.92221 0.023363 0.017099 -0.001424 0.02395 -0.49905 23.85290 -0.010869 0.018264 -0.005621 0.49459 7.95405 18.92175 0.025469 -0.001829 -0.023588 3.62918 4.45124 23.85290 -0.010869 0.018264 -0.005621 4.09983 3.00376 18.92175 0.025469 -0.001829 -0.023588 ----------------------------------------------------------------------------------- total drift: -0.000126 0.000135 -0.001896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7547246930 eV energy without entropy= -504.7547246838 energy(sigma->0) = -504.75472469 d Force = 0.5057100E-03[-0.105E-03, 0.112E-02] d Energy = 0.5557446E-03-0.500E-04 d Force = 0.2052206E+01[ 0.206E+01, 0.204E+01] d Ewald = 0.2052206E+01 0.503E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5288057E-03 (-0.5227628E-01) number of electron 319.9999995 magnetization augmentation part 24.2947136 magnetization free energy = -0.499438342299E+03 energy without entropy= -0.499438342289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1005247E-02 (-0.1137692E-02) number of electron 319.9999995 magnetization augmentation part 24.2951276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 1.0967 free energy = -0.499439347547E+03 energy without entropy= -0.499439347539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7691564E-04 (-0.2299770E-04) number of electron 319.9999995 magnetization augmentation part 24.2947309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0303 1.8427 free energy = -0.499439270631E+03 energy without entropy= -0.499439270623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6305414E-05 (-0.1439333E-04) number of electron 319.9999995 magnetization augmentation part 24.2947048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.2181 1.0323 1.0323 free energy = -0.499439264326E+03 energy without entropy= -0.499439264318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5092443E-06 (-0.1919709E-05) number of electron 319.9999995 magnetization augmentation part 24.2947048 magnetization free energy = -0.499439264835E+03 energy without entropy= -0.499439264827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6078 4 -44.6078 5-100.1122 6 -96.0112 7-100.1122 8 -96.0112 9 -79.8781 10 -75.6709 11 -79.8781 12 -75.6709 13 -80.2136 14 -75.2813 15 -80.2136 16 -75.2813 17 -79.4451 18 -76.1556 19 -79.4451 20 -76.1556 21 -79.7940 22 -75.9193 23 -79.7940 24 -75.9193 25 -78.5678 26 -77.0820 27 -78.5678 28 -77.0820 29 -78.3743 30 -76.6556 31 -78.3743 32 -76.6556 33 -77.5307 34 -77.2547 35 -77.5307 36 -77.2547 37 -80.7601 38 -80.7635 39 -80.7601 40 -80.7635 41 -80.7159 42 -80.5737 43 -80.7159 44 -80.5737 45 -81.6585 46 -79.9114 47 -81.6585 48 -79.9114 49 -42.5007 50 -39.3671 51 -42.5007 52 -39.3671 53 -42.3647 54 -40.5068 55 -42.3647 56 -40.5068 57 -42.2968 58 -39.8387 59 -42.2968 60 -39.8387 61 -41.7378 62 -39.7557 63 -41.7378 64 -39.7557 65 -41.3572 66 -39.7078 67 -41.3572 68 -39.7078 69 -39.9756 70 -40.9651 71 -39.9756 72 -40.9651 73 -43.7923 74 -44.2033 75 -43.7923 76 -44.2033 77 -44.1338 78 -44.1552 79 -44.1338 80 -44.1552 81 -44.0589 82 -44.0717 83 -44.0589 84 -44.0717 85 -43.4513 86 -44.0995 87 -43.4513 88 -44.0995 89 -45.5188 90 -43.2923 91 -45.5188 92 -43.2923 93 -45.4762 94 -43.2691 95 -45.4762 96 -43.2691 E-fermi : -1.7159 XC(G=0): -4.2397 alpha+bet : -3.1374 Fermi energy: -1.7158782117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5622 2.00000 2 -28.5444 2.00000 3 -26.3690 2.00000 4 -26.3594 2.00000 5 -25.7399 2.00000 6 -25.6478 2.00000 7 -25.5309 2.00000 8 -25.4537 2.00000 9 -25.4415 2.00000 10 -25.2099 2.00000 11 -25.0834 2.00000 12 -25.0374 2.00000 13 -24.6483 2.00000 14 -24.6378 2.00000 15 -24.4211 2.00000 16 -24.4155 2.00000 17 -24.3991 2.00000 18 -24.3917 2.00000 19 -24.3494 2.00000 20 -24.3427 2.00000 21 -24.1784 2.00000 22 -24.0730 2.00000 23 -23.3274 2.00000 24 -23.3059 2.00000 25 -23.1047 2.00000 26 -23.1043 2.00000 27 -22.1440 2.00000 28 -22.1437 2.00000 29 -21.8052 2.00000 30 -21.7968 2.00000 31 -21.6060 2.00000 32 -21.5261 2.00000 33 -21.3029 2.00000 34 -21.1901 2.00000 35 -20.3581 2.00000 36 -20.2985 2.00000 37 -20.2669 2.00000 38 -20.2342 2.00000 39 -20.0887 2.00000 40 -20.0158 2.00000 41 -14.8789 2.00000 42 -14.4833 2.00000 43 -14.2188 2.00000 44 -14.1948 2.00000 45 -13.8881 2.00000 46 -13.7542 2.00000 47 -13.4972 2.00000 48 -13.1548 2.00000 49 -12.9832 2.00000 50 -12.8936 2.00000 51 -12.8823 2.00000 52 -12.8306 2.00000 53 -12.6107 2.00000 54 -12.5897 2.00000 55 -12.0925 2.00000 56 -11.8690 2.00000 57 -11.7866 2.00000 58 -11.6393 2.00000 59 -11.5857 2.00000 60 -11.3427 2.00000 61 -11.2969 2.00000 62 -11.2422 2.00000 63 -11.0039 2.00000 64 -10.8177 2.00000 65 -10.7993 2.00000 66 -10.7602 2.00000 67 -10.6793 2.00000 68 -10.6786 2.00000 69 -10.6143 2.00000 70 -10.4933 2.00000 71 -10.4415 2.00000 72 -10.2465 2.00000 73 -10.1701 2.00000 74 -10.0552 2.00000 75 -10.0366 2.00000 76 -10.0217 2.00000 77 -9.9707 2.00000 78 -9.7699 2.00000 79 -9.7664 2.00000 80 -9.7600 2.00000 81 -9.7209 2.00000 82 -9.6155 2.00000 83 -9.6145 2.00000 84 -9.4794 2.00000 85 -9.1671 2.00000 86 -8.8969 2.00000 87 -8.7211 2.00000 88 -8.7136 2.00000 89 -8.5221 2.00000 90 -8.5060 2.00000 91 -8.5058 2.00000 92 -8.3758 2.00000 93 -8.3740 2.00000 94 -8.3501 2.00000 95 -8.2216 2.00000 96 -8.1400 2.00000 97 -8.0958 2.00000 98 -8.0510 2.00000 99 -7.9948 2.00000 100 -7.9904 2.00000 101 -7.9230 2.00000 102 -7.9199 2.00000 103 -7.9132 2.00000 104 -7.8584 2.00000 105 -7.8358 2.00000 106 -7.7903 2.00000 107 -7.7699 2.00000 108 -7.7535 2.00000 109 -7.7429 2.00000 110 -7.5387 2.00000 111 -7.5167 2.00000 112 -7.4661 2.00000 113 -7.4590 2.00000 114 -7.3107 2.00000 115 -7.1168 2.00000 116 -6.9264 2.00000 117 -6.7975 2.00000 118 -6.7563 2.00000 119 -6.7559 2.00000 120 -6.7181 2.00000 121 -6.6991 2.00000 122 -6.6932 2.00000 123 -6.4736 2.00000 124 -6.4558 2.00000 125 -6.3541 2.00000 126 -6.3265 2.00000 127 -6.2601 2.00000 128 -6.2494 2.00000 129 -6.2100 2.00000 130 -6.0571 2.00000 131 -6.0354 2.00000 132 -6.0020 2.00000 133 -5.4004 2.00000 134 -5.3063 2.00000 135 -5.3054 2.00000 136 -5.2024 2.00000 137 -4.9998 2.00000 138 -4.9415 2.00000 139 -4.8161 2.00000 140 -4.7371 2.00000 141 -4.4864 2.00000 142 -4.4763 2.00000 143 -4.4061 2.00000 144 -4.2629 2.00000 145 -4.2590 2.00000 146 -4.1339 2.00000 147 -3.9132 2.00000 148 -3.8840 2.00000 149 -3.7966 2.00000 150 -3.7784 2.00000 151 -3.6863 2.00000 152 -3.6591 2.00000 153 -3.5612 2.00000 154 -3.4177 2.00000 155 -2.4401 2.00000 156 -2.3805 2.00000 157 -2.2286 2.00000 158 -2.1274 2.00000 159 -1.9312 2.00000 160 -1.9073 2.00000 161 -1.5288 0.00000 162 -0.3297 0.00000 163 -0.0221 0.00000 164 0.3500 0.00000 165 1.0571 0.00000 166 1.2243 0.00000 167 1.4521 0.00000 168 1.8354 0.00000 169 1.9301 0.00000 170 1.9673 0.00000 171 1.9774 0.00000 172 2.1909 0.00000 173 2.4355 0.00000 174 2.5130 0.00000 175 2.6656 0.00000 176 2.7453 0.00000 177 2.8295 0.00000 178 2.9406 0.00000 179 2.9592 0.00000 180 2.9669 0.00000 181 2.9981 0.00000 182 3.1480 0.00000 183 3.1525 0.00000 184 3.2521 0.00000 185 3.3198 0.00000 186 3.4792 0.00000 187 3.5643 0.00000 188 3.7427 0.00000 189 3.7484 0.00000 190 3.7542 0.00000 191 3.7936 0.00000 192 3.9269 0.00000 193 4.1171 0.00000 194 4.1174 0.00000 195 4.1463 0.00000 196 4.2062 0.00000 197 4.2976 0.00000 198 4.4500 0.00000 199 4.5060 0.00000 200 4.6316 0.00000 201 4.7025 0.00000 202 4.8829 0.00000 203 4.9522 0.00000 204 5.0121 0.00000 205 5.1876 0.00000 206 5.2213 0.00000 207 5.2723 0.00000 208 5.2966 0.00000 209 5.3181 0.00000 210 5.3546 0.00000 211 5.4569 0.00000 212 5.4880 0.00000 213 5.5426 0.00000 214 5.5850 0.00000 215 5.6434 0.00000 216 5.6661 0.00000 217 5.7354 0.00000 218 5.7862 0.00000 219 5.7980 0.00000 220 5.8717 0.00000 221 5.8978 0.00000 222 5.9476 0.00000 223 5.9661 0.00000 224 6.0634 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5555 2.00000 2 -28.5466 2.00000 3 -26.3662 2.00000 4 -26.3614 2.00000 5 -25.7218 2.00000 6 -25.6775 2.00000 7 -25.5091 2.00000 8 -25.4721 2.00000 9 -25.3952 2.00000 10 -25.2800 2.00000 11 -25.0764 2.00000 12 -25.0547 2.00000 13 -24.7032 2.00000 14 -24.6892 2.00000 15 -24.4632 2.00000 16 -24.4485 2.00000 17 -24.4147 2.00000 18 -24.4037 2.00000 19 -24.2392 2.00000 20 -24.2033 2.00000 21 -24.1557 2.00000 22 -24.0746 2.00000 23 -23.3226 2.00000 24 -23.3117 2.00000 25 -23.1052 2.00000 26 -23.1050 2.00000 27 -22.1407 2.00000 28 -22.1402 2.00000 29 -21.8355 2.00000 30 -21.8345 2.00000 31 -21.5608 2.00000 32 -21.5203 2.00000 33 -21.2651 2.00000 34 -21.2121 2.00000 35 -20.3386 2.00000 36 -20.3041 2.00000 37 -20.2724 2.00000 38 -20.2606 2.00000 39 -20.0645 2.00000 40 -20.0283 2.00000 41 -14.8585 2.00000 42 -14.6846 2.00000 43 -14.2132 2.00000 44 -14.2008 2.00000 45 -13.8898 2.00000 46 -13.8074 2.00000 47 -13.3533 2.00000 48 -13.3112 2.00000 49 -13.1242 2.00000 50 -13.0439 2.00000 51 -12.8003 2.00000 52 -12.7755 2.00000 53 -12.5864 2.00000 54 -12.5219 2.00000 55 -12.0012 2.00000 56 -11.9411 2.00000 57 -11.6030 2.00000 58 -11.5210 2.00000 59 -11.5008 2.00000 60 -11.3005 2.00000 61 -11.2518 2.00000 62 -11.2391 2.00000 63 -10.9700 2.00000 64 -10.8375 2.00000 65 -10.8190 2.00000 66 -10.7632 2.00000 67 -10.7097 2.00000 68 -10.6532 2.00000 69 -10.6023 2.00000 70 -10.5150 2.00000 71 -10.3143 2.00000 72 -10.2409 2.00000 73 -10.1152 2.00000 74 -10.0731 2.00000 75 -10.0379 2.00000 76 -9.9924 2.00000 77 -9.9787 2.00000 78 -9.9599 2.00000 79 -9.7600 2.00000 80 -9.7424 2.00000 81 -9.6984 2.00000 82 -9.5970 2.00000 83 -9.5566 2.00000 84 -9.4539 2.00000 85 -9.1137 2.00000 86 -8.8897 2.00000 87 -8.8171 2.00000 88 -8.7408 2.00000 89 -8.5861 2.00000 90 -8.5629 2.00000 91 -8.4077 2.00000 92 -8.3836 2.00000 93 -8.3439 2.00000 94 -8.3045 2.00000 95 -8.2272 2.00000 96 -8.1345 2.00000 97 -8.0936 2.00000 98 -8.0805 2.00000 99 -8.0580 2.00000 100 -8.0437 2.00000 101 -8.0269 2.00000 102 -7.9896 2.00000 103 -7.9485 2.00000 104 -7.8412 2.00000 105 -7.8339 2.00000 106 -7.7857 2.00000 107 -7.7240 2.00000 108 -7.7216 2.00000 109 -7.6706 2.00000 110 -7.5154 2.00000 111 -7.5014 2.00000 112 -7.4913 2.00000 113 -7.4548 2.00000 114 -7.4492 2.00000 115 -7.0633 2.00000 116 -7.0202 2.00000 117 -6.8225 2.00000 118 -6.8075 2.00000 119 -6.7417 2.00000 120 -6.7262 2.00000 121 -6.6635 2.00000 122 -6.6078 2.00000 123 -6.4233 2.00000 124 -6.3946 2.00000 125 -6.3487 2.00000 126 -6.3453 2.00000 127 -6.2804 2.00000 128 -6.2342 2.00000 129 -6.2097 2.00000 130 -6.1653 2.00000 131 -6.1186 2.00000 132 -6.0891 2.00000 133 -5.3830 2.00000 134 -5.3423 2.00000 135 -5.3009 2.00000 136 -5.2180 2.00000 137 -4.9784 2.00000 138 -4.9430 2.00000 139 -4.8026 2.00000 140 -4.7688 2.00000 141 -4.4871 2.00000 142 -4.4750 2.00000 143 -4.3532 2.00000 144 -4.2958 2.00000 145 -4.2611 2.00000 146 -4.2103 2.00000 147 -3.9277 2.00000 148 -3.9211 2.00000 149 -3.7631 2.00000 150 -3.7527 2.00000 151 -3.6858 2.00000 152 -3.6826 2.00000 153 -3.5145 2.00000 154 -3.4436 2.00000 155 -2.4110 2.00000 156 -2.3831 2.00000 157 -2.1999 2.00000 158 -2.1498 2.00000 159 -1.9322 2.00000 160 -1.9210 2.00000 161 -1.1780 0.00000 162 -0.4565 0.00000 163 0.3210 0.00000 164 0.3701 0.00000 165 0.7797 0.00000 166 1.1170 0.00000 167 1.5487 0.00000 168 1.5696 0.00000 169 1.7387 0.00000 170 1.8491 0.00000 171 2.1754 0.00000 172 2.3236 0.00000 173 2.4357 0.00000 174 2.4576 0.00000 175 2.5792 0.00000 176 2.7067 0.00000 177 2.7486 0.00000 178 2.9046 0.00000 179 3.0243 0.00000 180 3.0681 0.00000 181 3.1228 0.00000 182 3.1354 0.00000 183 3.2699 0.00000 184 3.3344 0.00000 185 3.3534 0.00000 186 3.4781 0.00000 187 3.5005 0.00000 188 3.7108 0.00000 189 3.7229 0.00000 190 3.8352 0.00000 191 3.8848 0.00000 192 4.0475 0.00000 193 4.1380 0.00000 194 4.2055 0.00000 195 4.2624 0.00000 196 4.3555 0.00000 197 4.4890 0.00000 198 4.5125 0.00000 199 4.6084 0.00000 200 4.6294 0.00000 201 4.7940 0.00000 202 4.8044 0.00000 203 4.8853 0.00000 204 4.9578 0.00000 205 4.9903 0.00000 206 5.1152 0.00000 207 5.1598 0.00000 208 5.1922 0.00000 209 5.3062 0.00000 210 5.4151 0.00000 211 5.4194 0.00000 212 5.5166 0.00000 213 5.5189 0.00000 214 5.5423 0.00000 215 5.6516 0.00000 216 5.6657 0.00000 217 5.7594 0.00000 218 5.7880 0.00000 219 5.8100 0.00000 220 5.8399 0.00000 221 5.9210 0.00000 222 5.9227 0.00000 223 6.0218 0.00000 224 6.0237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5533 2.00000 2 -28.5533 2.00000 3 -26.3642 2.00000 4 -26.3642 2.00000 5 -25.6885 2.00000 6 -25.6885 2.00000 7 -25.5525 2.00000 8 -25.5525 2.00000 9 -25.2394 2.00000 10 -25.2394 2.00000 11 -25.0978 2.00000 12 -25.0978 2.00000 13 -24.6410 2.00000 14 -24.6410 2.00000 15 -24.4103 2.00000 16 -24.4103 2.00000 17 -24.4030 2.00000 18 -24.4030 2.00000 19 -24.3473 2.00000 20 -24.3473 2.00000 21 -24.1210 2.00000 22 -24.1210 2.00000 23 -23.3170 2.00000 24 -23.3170 2.00000 25 -23.1047 2.00000 26 -23.1047 2.00000 27 -22.1439 2.00000 28 -22.1439 2.00000 29 -21.8025 2.00000 30 -21.8025 2.00000 31 -21.5637 2.00000 32 -21.5637 2.00000 33 -21.2508 2.00000 34 -21.2508 2.00000 35 -20.3244 2.00000 36 -20.3244 2.00000 37 -20.2495 2.00000 38 -20.2495 2.00000 39 -20.0535 2.00000 40 -20.0535 2.00000 41 -14.7328 2.00000 42 -14.7328 2.00000 43 -14.2075 2.00000 44 -14.2075 2.00000 45 -13.6507 2.00000 46 -13.6507 2.00000 47 -13.4580 2.00000 48 -13.4580 2.00000 49 -12.9288 2.00000 50 -12.9288 2.00000 51 -12.8720 2.00000 52 -12.8720 2.00000 53 -12.6382 2.00000 54 -12.6382 2.00000 55 -11.9344 2.00000 56 -11.9344 2.00000 57 -11.6439 2.00000 58 -11.6439 2.00000 59 -11.5059 2.00000 60 -11.5059 2.00000 61 -11.2859 2.00000 62 -11.2859 2.00000 63 -10.8938 2.00000 64 -10.8938 2.00000 65 -10.7730 2.00000 66 -10.7730 2.00000 67 -10.7333 2.00000 68 -10.7333 2.00000 69 -10.6025 2.00000 70 -10.6025 2.00000 71 -10.3086 2.00000 72 -10.3086 2.00000 73 -10.0951 2.00000 74 -10.0951 2.00000 75 -10.0156 2.00000 76 -10.0156 2.00000 77 -9.8540 2.00000 78 -9.8540 2.00000 79 -9.7352 2.00000 80 -9.7352 2.00000 81 -9.6961 2.00000 82 -9.6961 2.00000 83 -9.5702 2.00000 84 -9.5702 2.00000 85 -8.9821 2.00000 86 -8.9821 2.00000 87 -8.7213 2.00000 88 -8.7213 2.00000 89 -8.5293 2.00000 90 -8.5293 2.00000 91 -8.4660 2.00000 92 -8.4660 2.00000 93 -8.3550 2.00000 94 -8.3550 2.00000 95 -8.1685 2.00000 96 -8.1685 2.00000 97 -8.0723 2.00000 98 -8.0723 2.00000 99 -8.0393 2.00000 100 -8.0393 2.00000 101 -7.9564 2.00000 102 -7.9564 2.00000 103 -7.8671 2.00000 104 -7.8671 2.00000 105 -7.7767 2.00000 106 -7.7767 2.00000 107 -7.7473 2.00000 108 -7.7473 2.00000 109 -7.5535 2.00000 110 -7.5535 2.00000 111 -7.4923 2.00000 112 -7.4923 2.00000 113 -7.4438 2.00000 114 -7.4438 2.00000 115 -7.0717 2.00000 116 -7.0717 2.00000 117 -6.8529 2.00000 118 -6.8529 2.00000 119 -6.7274 2.00000 120 -6.7274 2.00000 121 -6.6624 2.00000 122 -6.6624 2.00000 123 -6.4193 2.00000 124 -6.4193 2.00000 125 -6.3303 2.00000 126 -6.3303 2.00000 127 -6.2379 2.00000 128 -6.2379 2.00000 129 -6.1436 2.00000 130 -6.1436 2.00000 131 -6.0370 2.00000 132 -6.0370 2.00000 133 -5.3311 2.00000 134 -5.3311 2.00000 135 -5.2425 2.00000 136 -5.2425 2.00000 137 -4.9854 2.00000 138 -4.9854 2.00000 139 -4.7736 2.00000 140 -4.7736 2.00000 141 -4.4683 2.00000 142 -4.4683 2.00000 143 -4.3091 2.00000 144 -4.3091 2.00000 145 -4.2441 2.00000 146 -4.2441 2.00000 147 -3.9164 2.00000 148 -3.9164 2.00000 149 -3.7558 2.00000 150 -3.7558 2.00000 151 -3.7023 2.00000 152 -3.7023 2.00000 153 -3.4818 2.00000 154 -3.4818 2.00000 155 -2.4020 2.00000 156 -2.4020 2.00000 157 -2.1776 2.00000 158 -2.1776 2.00000 159 -1.9251 2.00000 160 -1.9251 2.00000 161 -1.1094 0.00000 162 -1.1094 0.00000 163 0.3934 0.00000 164 0.3934 0.00000 165 1.2165 0.00000 166 1.2165 0.00000 167 1.5738 0.00000 168 1.5738 0.00000 169 1.8621 0.00000 170 1.8621 0.00000 171 2.1143 0.00000 172 2.1143 0.00000 173 2.4355 0.00000 174 2.4355 0.00000 175 2.6320 0.00000 176 2.6320 0.00000 177 2.8844 0.00000 178 2.8844 0.00000 179 3.0135 0.00000 180 3.0135 0.00000 181 3.0856 0.00000 182 3.0856 0.00000 183 3.2195 0.00000 184 3.2195 0.00000 185 3.3761 0.00000 186 3.3761 0.00000 187 3.5811 0.00000 188 3.5811 0.00000 189 3.7622 0.00000 190 3.7622 0.00000 191 3.9253 0.00000 192 3.9253 0.00000 193 4.2711 0.00000 194 4.2711 0.00000 195 4.4110 0.00000 196 4.4110 0.00000 197 4.4940 0.00000 198 4.4940 0.00000 199 4.5902 0.00000 200 4.5902 0.00000 201 4.7601 0.00000 202 4.7601 0.00000 203 4.9527 0.00000 204 4.9527 0.00000 205 4.9908 0.00000 206 4.9908 0.00000 207 5.1587 0.00000 208 5.1587 0.00000 209 5.1738 0.00000 210 5.1738 0.00000 211 5.4127 0.00000 212 5.4127 0.00000 213 5.5415 0.00000 214 5.5415 0.00000 215 5.5984 0.00000 216 5.5984 0.00000 217 5.6726 0.00000 218 5.6726 0.00000 219 5.8046 0.00000 220 5.8046 0.00000 221 5.8995 0.00000 222 5.8995 0.00000 223 5.9450 0.00000 224 5.9450 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5512 2.00000 2 -28.5510 2.00000 3 -26.3650 2.00000 4 -26.3624 2.00000 5 -25.6822 2.00000 6 -25.6714 2.00000 7 -25.5761 2.00000 8 -25.5679 2.00000 9 -25.2353 2.00000 10 -25.2186 2.00000 11 -25.1188 2.00000 12 -25.1110 2.00000 13 -24.7069 2.00000 14 -24.7045 2.00000 15 -24.4589 2.00000 16 -24.4478 2.00000 17 -24.4096 2.00000 18 -24.4087 2.00000 19 -24.2271 2.00000 20 -24.2216 2.00000 21 -24.1081 2.00000 22 -24.1077 2.00000 23 -23.3235 2.00000 24 -23.3103 2.00000 25 -23.1066 2.00000 26 -23.1045 2.00000 27 -22.1427 2.00000 28 -22.1383 2.00000 29 -21.8439 2.00000 30 -21.8318 2.00000 31 -21.5473 2.00000 32 -21.5196 2.00000 33 -21.2690 2.00000 34 -21.2165 2.00000 35 -20.3383 2.00000 36 -20.3083 2.00000 37 -20.2658 2.00000 38 -20.2638 2.00000 39 -20.0693 2.00000 40 -20.0228 2.00000 41 -14.8206 2.00000 42 -14.7553 2.00000 43 -14.2173 2.00000 44 -14.1981 2.00000 45 -13.7768 2.00000 46 -13.7378 2.00000 47 -13.4410 2.00000 48 -13.3884 2.00000 49 -13.1204 2.00000 50 -13.0791 2.00000 51 -12.8330 2.00000 52 -12.7540 2.00000 53 -12.5718 2.00000 54 -12.5595 2.00000 55 -11.8793 2.00000 56 -11.7936 2.00000 57 -11.6890 2.00000 58 -11.6553 2.00000 59 -11.4607 2.00000 60 -11.3239 2.00000 61 -11.3139 2.00000 62 -11.1375 2.00000 63 -10.9821 2.00000 64 -10.8635 2.00000 65 -10.7945 2.00000 66 -10.7869 2.00000 67 -10.7252 2.00000 68 -10.6698 2.00000 69 -10.6317 2.00000 70 -10.4783 2.00000 71 -10.2565 2.00000 72 -10.2531 2.00000 73 -10.0927 2.00000 74 -10.0799 2.00000 75 -10.0375 2.00000 76 -9.9813 2.00000 77 -9.9705 2.00000 78 -9.9466 2.00000 79 -9.7269 2.00000 80 -9.6925 2.00000 81 -9.6897 2.00000 82 -9.6691 2.00000 83 -9.5504 2.00000 84 -9.5271 2.00000 85 -9.0564 2.00000 86 -9.0092 2.00000 87 -8.7852 2.00000 88 -8.7609 2.00000 89 -8.6322 2.00000 90 -8.5656 2.00000 91 -8.4159 2.00000 92 -8.3918 2.00000 93 -8.3165 2.00000 94 -8.3070 2.00000 95 -8.1926 2.00000 96 -8.1770 2.00000 97 -8.1303 2.00000 98 -8.1052 2.00000 99 -8.0418 2.00000 100 -8.0319 2.00000 101 -7.9893 2.00000 102 -7.9860 2.00000 103 -7.9043 2.00000 104 -7.8719 2.00000 105 -7.7992 2.00000 106 -7.7631 2.00000 107 -7.6806 2.00000 108 -7.6766 2.00000 109 -7.5746 2.00000 110 -7.5649 2.00000 111 -7.5444 2.00000 112 -7.4659 2.00000 113 -7.4488 2.00000 114 -7.4053 2.00000 115 -7.1627 2.00000 116 -7.0206 2.00000 117 -6.9601 2.00000 118 -6.7694 2.00000 119 -6.7476 2.00000 120 -6.6980 2.00000 121 -6.6517 2.00000 122 -6.6427 2.00000 123 -6.4394 2.00000 124 -6.4125 2.00000 125 -6.3777 2.00000 126 -6.2646 2.00000 127 -6.2644 2.00000 128 -6.2450 2.00000 129 -6.2099 2.00000 130 -6.1646 2.00000 131 -6.1015 2.00000 132 -6.0983 2.00000 133 -5.4006 2.00000 134 -5.3236 2.00000 135 -5.3009 2.00000 136 -5.1900 2.00000 137 -4.9935 2.00000 138 -4.9104 2.00000 139 -4.8091 2.00000 140 -4.8084 2.00000 141 -4.5205 2.00000 142 -4.4066 2.00000 143 -4.3643 2.00000 144 -4.3168 2.00000 145 -4.2411 2.00000 146 -4.2163 2.00000 147 -3.9284 2.00000 148 -3.9137 2.00000 149 -3.8102 2.00000 150 -3.7208 2.00000 151 -3.6960 2.00000 152 -3.6955 2.00000 153 -3.4937 2.00000 154 -3.4419 2.00000 155 -2.4192 2.00000 156 -2.3836 2.00000 157 -2.2094 2.00000 158 -2.1352 2.00000 159 -1.9339 2.00000 160 -1.9151 2.00000 161 -0.9131 0.00000 162 -0.7578 0.00000 163 0.1881 0.00000 164 0.2992 0.00000 165 0.8925 0.00000 166 1.0640 0.00000 167 1.5516 0.00000 168 1.6565 0.00000 169 2.0398 0.00000 170 2.0577 0.00000 171 2.0836 0.00000 172 2.2585 0.00000 173 2.4740 0.00000 174 2.5228 0.00000 175 2.5996 0.00000 176 2.6616 0.00000 177 2.8348 0.00000 178 2.8746 0.00000 179 2.9653 0.00000 180 3.1003 0.00000 181 3.1285 0.00000 182 3.1454 0.00000 183 3.2201 0.00000 184 3.2386 0.00000 185 3.3269 0.00000 186 3.3823 0.00000 187 3.6058 0.00000 188 3.6236 0.00000 189 3.6900 0.00000 190 3.7248 0.00000 191 3.8557 0.00000 192 3.9008 0.00000 193 4.1579 0.00000 194 4.1753 0.00000 195 4.3300 0.00000 196 4.3905 0.00000 197 4.4616 0.00000 198 4.4786 0.00000 199 4.6553 0.00000 200 4.6798 0.00000 201 4.7946 0.00000 202 4.8439 0.00000 203 4.8555 0.00000 204 4.9756 0.00000 205 4.9955 0.00000 206 5.0134 0.00000 207 5.0468 0.00000 208 5.2104 0.00000 209 5.2586 0.00000 210 5.3591 0.00000 211 5.3933 0.00000 212 5.4994 0.00000 213 5.5851 0.00000 214 5.6040 0.00000 215 5.6582 0.00000 216 5.6594 0.00000 217 5.6777 0.00000 218 5.7287 0.00000 219 5.7755 0.00000 220 5.8224 0.00000 221 5.8813 0.00000 222 5.8890 0.00000 223 5.9319 0.00000 224 6.0180 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.974 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.011 10.345 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.017 -0.044 0.013 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.012 -0.003 0.013 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.001 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289224 Edisp (eV): -5.31666 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78653.55975 78996.98124-85550.69262 -386.70998 357.45796 318.99223 Hartree 83404.91650 83725.16897-77774.41292 -198.40624 181.51971 187.16695 E(xc) -1470.63310 -1470.23327 -1473.93568 -0.91414 0.88202 0.87561 Local ************************158956.51985 550.54565 -507.62255 -480.68352 n-local -842.95345 -835.64011 -856.97528 -3.07956 0.73110 1.04733 augment 206.66051 209.12498 220.20702 2.20312 -2.03396 -1.55443 Kinetic 6061.24938 6084.04612 6269.77459 36.70511 -30.70115 -26.95827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70981 -6.42698 -5.81310 0.05696 -0.18197 0.02966 ------------------------------------------------------------------------------------- Total 3.07191 1.37777 -2.58949 0.40092 0.05116 -1.08443 in kB 2.65168 1.18930 -2.23525 0.34607 0.04416 -0.93608 external pressure = 0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+01 0.289E+01 0.144E+03 -.312E+01 -.230E+01 -.146E+03 -.499E+00 -.623E+00 0.151E+01 -.254E-03 0.934E-05 -.410E-03 0.366E+01 0.289E+01 0.144E+03 -.312E+01 -.230E+01 -.146E+03 -.499E+00 -.623E+00 0.151E+01 -.254E-03 0.934E-05 -.410E-03 -.490E+00 0.940E+00 -.278E+03 0.231E+00 -.152E+01 0.277E+03 0.259E+00 0.604E+00 0.106E+01 0.887E-04 -.650E-04 0.111E-02 -.490E+00 0.940E+00 -.278E+03 0.231E+00 -.152E+01 0.277E+03 0.259E+00 0.604E+00 0.106E+01 0.887E-04 -.650E-04 0.111E-02 -.978E+01 -.799E+01 -.287E+03 0.836E+01 0.947E+01 0.281E+03 0.143E+01 -.148E+01 0.587E+01 -.618E-04 -.104E-03 0.127E-02 0.479E+01 0.207E+01 0.991E+03 -.598E+01 -.502E+01 -.997E+03 0.117E+01 0.295E+01 0.607E+01 -.407E-04 -.149E-02 -.152E-02 -.978E+01 -.799E+01 -.287E+03 0.836E+01 0.947E+01 0.281E+03 0.143E+01 -.148E+01 0.587E+01 -.618E-04 -.104E-03 0.127E-02 0.479E+01 0.207E+01 0.991E+03 -.598E+01 -.502E+01 -.997E+03 0.117E+01 0.295E+01 0.607E+01 -.407E-04 -.149E-02 -.152E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.161E+03 -.354E+02 0.220E+02 0.105E+02 -.115E-02 0.219E-02 0.178E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 -.468E-02 0.234E-02 -.290E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.161E+03 -.354E+02 0.220E+02 0.105E+02 -.115E-02 0.219E-02 0.178E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 -.468E-02 0.234E-02 -.290E-02 -.165E+02 -.910E+02 -.856E+03 0.186E+02 0.102E+03 0.886E+03 -.214E+01 -.110E+02 -.303E+02 -.102E-02 0.618E-04 0.453E-03 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.102E-03 -.128E-02 -.246E-02 -.165E+02 -.910E+02 -.856E+03 0.186E+02 0.102E+03 0.886E+03 -.214E+01 -.110E+02 -.303E+02 -.102E-02 0.618E-04 0.453E-03 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.102E-03 -.128E-02 -.246E-02 0.108E+02 -.202E+03 0.358E+02 -.140E+02 0.243E+03 -.666E+02 0.313E+01 -.408E+02 0.308E+02 0.235E-02 -.117E-02 0.175E-02 0.602E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.398E-03 -.213E-02 -.696E-03 0.108E+02 -.202E+03 0.358E+02 -.140E+02 0.243E+03 -.666E+02 0.313E+01 -.408E+02 0.308E+02 0.235E-02 -.117E-02 0.175E-02 0.602E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.398E-03 -.213E-02 -.696E-03 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 0.145E-03 0.145E-02 -.125E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.725E+01 0.487E-02 0.696E-03 -.150E-02 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 0.145E-03 0.145E-02 -.125E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.201E+02 0.725E+01 0.487E-02 0.696E-03 -.150E-02 -.637E+01 -.140E+02 0.196E+03 -.844E+01 0.806E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 0.108E-02 -.158E-02 0.289E-02 0.149E+02 0.275E+02 0.590E+03 -.561E+01 -.387E+02 -.564E+03 -.930E+01 0.112E+02 -.266E+02 0.213E-03 0.681E-03 -.189E-02 -.637E+01 -.140E+02 0.196E+03 -.844E+01 0.806E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 0.108E-02 -.158E-02 0.289E-02 0.149E+02 0.275E+02 0.590E+03 -.561E+01 -.387E+02 -.564E+03 -.930E+01 0.112E+02 -.266E+02 0.213E-03 0.681E-03 -.189E-02 -.394E+02 0.419E+02 0.951E+02 0.762E+02 -.496E+02 -.777E+02 -.367E+02 0.763E+01 -.174E+02 0.186E-03 -.316E-02 -.115E-02 0.449E+02 -.542E+02 0.731E+03 -.676E+02 0.612E+02 -.720E+03 0.227E+02 -.700E+01 -.118E+02 0.168E-02 -.340E-03 -.340E-03 -.394E+02 0.419E+02 0.951E+02 0.762E+02 -.496E+02 -.777E+02 -.367E+02 0.763E+01 -.174E+02 0.186E-03 -.316E-02 -.115E-02 0.449E+02 -.542E+02 0.731E+03 -.676E+02 0.612E+02 -.720E+03 0.227E+02 -.700E+01 -.118E+02 0.168E-02 -.340E-03 -.340E-03 0.562E+02 -.321E+02 0.168E+03 -.765E+02 0.403E+02 -.137E+03 0.203E+02 -.820E+01 -.315E+02 -.110E-02 0.845E-03 0.675E-03 -.565E+02 -.897E+01 0.523E+03 0.430E+02 -.377E+01 -.497E+03 0.135E+02 0.127E+02 -.265E+02 -.178E-02 -.619E-03 -.324E-02 0.562E+02 -.321E+02 0.168E+03 -.765E+02 0.403E+02 -.137E+03 0.203E+02 -.820E+01 -.315E+02 -.110E-02 0.845E-03 0.675E-03 -.565E+02 -.897E+01 0.523E+03 0.430E+02 -.377E+01 -.497E+03 0.135E+02 0.127E+02 -.265E+02 -.178E-02 -.619E-03 -.324E-02 0.408E+01 -.718E+01 -.751E+03 -.223E+02 0.806E+01 0.779E+03 0.183E+02 -.854E+00 -.279E+02 0.114E-02 -.302E-03 0.329E-02 0.325E+02 0.734E+01 -.108E+04 -.532E+02 0.913E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.250E-02 -.288E-02 0.631E-02 0.408E+01 -.718E+01 -.751E+03 -.223E+02 0.806E+01 0.779E+03 0.183E+02 -.854E+00 -.279E+02 0.114E-02 -.302E-03 0.329E-02 0.325E+02 0.734E+01 -.108E+04 -.532E+02 0.913E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.250E-02 -.288E-02 0.631E-02 0.228E+01 0.167E+01 -.787E+03 0.145E+02 0.871E+00 0.814E+03 -.168E+02 -.254E+01 -.267E+02 0.784E-03 0.347E-02 0.328E-02 -.325E+02 0.990E+01 -.108E+04 0.538E+02 0.858E+01 0.110E+04 -.214E+02 -.185E+02 -.267E+02 -.127E-03 -.637E-02 0.131E-02 0.228E+01 0.167E+01 -.787E+03 0.145E+02 0.871E+00 0.814E+03 -.168E+02 -.254E+01 -.267E+02 0.784E-03 0.347E-02 0.328E-02 -.325E+02 0.990E+01 -.108E+04 0.538E+02 0.858E+01 0.110E+04 -.214E+02 -.185E+02 -.267E+02 -.127E-03 -.637E-02 0.131E-02 -.320E+02 -.368E+02 -.110E+04 0.580E+02 0.453E+02 0.107E+04 -.260E+02 -.845E+01 0.327E+02 0.111E-05 -.169E-02 0.658E-02 0.472E+01 -.106E+02 -.394E+03 -.338E+01 0.262E+02 0.418E+03 -.132E+01 -.156E+02 -.243E+02 -.134E-02 0.511E-03 0.107E-02 -.320E+02 -.368E+02 -.110E+04 0.580E+02 0.453E+02 0.107E+04 -.260E+02 -.845E+01 0.327E+02 0.111E-05 -.169E-02 0.658E-02 0.472E+01 -.106E+02 -.394E+03 -.338E+01 0.262E+02 0.418E+03 -.132E+01 -.156E+02 -.243E+02 -.134E-02 0.511E-03 0.107E-02 0.103E+02 -.532E+02 -.242E+02 -.121E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.508E+01 -.910E-04 0.182E-03 0.174E-03 0.110E+01 0.118E+02 0.173E+03 0.631E+00 -.147E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.122E-03 0.792E-04 -.316E-03 0.103E+02 -.532E+02 -.242E+02 -.121E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.508E+01 -.910E-04 0.182E-03 0.174E-03 0.110E+01 0.118E+02 0.173E+03 0.631E+00 -.147E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.122E-03 0.792E-04 -.316E-03 -.499E+02 0.319E+02 -.522E+01 0.561E+02 -.363E+02 0.855E+01 -.616E+01 0.446E+01 -.331E+01 0.343E-04 -.787E-04 0.836E-04 0.417E+02 -.234E+02 0.134E+03 -.472E+02 0.284E+02 -.137E+03 0.547E+01 -.501E+01 0.220E+01 -.616E-05 0.368E-04 -.237E-03 -.499E+02 0.319E+02 -.522E+01 0.561E+02 -.363E+02 0.855E+01 -.616E+01 0.446E+01 -.331E+01 0.343E-04 -.787E-04 0.836E-04 0.417E+02 -.234E+02 0.134E+03 -.472E+02 0.284E+02 -.137E+03 0.547E+01 -.501E+01 0.220E+01 -.616E-05 0.368E-04 -.237E-03 0.564E+02 0.526E+02 0.485E+02 -.626E+02 -.578E+02 -.505E+02 0.621E+01 0.521E+01 0.203E+01 0.190E-03 0.411E-05 -.705E-05 -.350E+02 -.243E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.297E+00 0.157E-03 0.533E-04 -.270E-03 0.564E+02 0.526E+02 0.485E+02 -.626E+02 -.578E+02 -.505E+02 0.621E+01 0.521E+01 0.203E+01 0.190E-03 0.411E-05 -.705E-05 -.350E+02 -.243E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.297E+00 0.157E-03 0.533E-04 -.270E-03 0.252E+02 -.559E+02 0.250E+02 -.282E+02 0.631E+02 -.258E+02 0.296E+01 -.715E+01 0.887E+00 0.254E-04 -.133E-03 -.159E-04 -.843E+01 0.221E+02 0.190E+03 0.903E+01 -.275E+02 -.195E+03 -.572E+00 0.545E+01 0.476E+01 0.149E-03 -.316E-04 -.381E-03 0.252E+02 -.559E+02 0.250E+02 -.282E+02 0.631E+02 -.258E+02 0.296E+01 -.715E+01 0.887E+00 0.254E-04 -.133E-03 -.159E-04 -.843E+01 0.221E+02 0.190E+03 0.903E+01 -.275E+02 -.195E+03 -.572E+00 0.545E+01 0.476E+01 0.149E-03 -.316E-04 -.381E-03 -.671E+02 -.219E+02 0.760E+02 0.742E+02 0.236E+02 -.793E+02 -.710E+01 -.172E+01 0.327E+01 0.117E-03 -.326E-04 -.113E-03 0.148E+01 -.273E+01 0.163E+03 -.489E+01 0.328E+01 -.167E+03 0.343E+01 -.554E+00 0.472E+01 0.387E-04 -.344E-04 -.245E-03 -.671E+02 -.219E+02 0.760E+02 0.742E+02 0.236E+02 -.793E+02 -.710E+01 -.172E+01 0.327E+01 0.117E-03 -.326E-04 -.113E-03 0.148E+01 -.273E+01 0.163E+03 -.489E+01 0.328E+01 -.167E+03 0.343E+01 -.554E+00 0.472E+01 0.387E-04 -.344E-04 -.245E-03 0.296E+02 0.251E+02 0.824E+02 -.318E+02 -.289E+02 -.862E+02 0.215E+01 0.373E+01 0.381E+01 -.104E-03 -.155E-03 -.296E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.160E+01 -.384E-04 0.633E-04 -.287E-03 0.296E+02 0.251E+02 0.824E+02 -.318E+02 -.289E+02 -.862E+02 0.215E+01 0.373E+01 0.381E+01 -.104E-03 -.155E-03 -.296E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.160E+01 -.384E-04 0.633E-04 -.287E-03 0.268E+01 -.218E+02 -.400E+02 -.384E+01 0.261E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.107E-03 0.115E-03 0.358E-03 0.157E+02 0.626E+02 -.149E+03 -.160E+02 -.699E+02 0.147E+03 0.280E+00 0.720E+01 0.243E+01 -.745E-04 0.197E-03 0.666E-03 0.268E+01 -.218E+02 -.400E+02 -.384E+01 0.261E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.107E-03 0.115E-03 0.358E-03 0.157E+02 0.626E+02 -.149E+03 -.160E+02 -.699E+02 0.147E+03 0.280E+00 0.720E+01 0.243E+01 -.745E-04 0.197E-03 0.666E-03 -.501E+02 0.124E+02 -.104E+03 0.564E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 0.854E-04 0.394E-04 0.418E-03 -.512E+02 -.199E+02 -.149E+03 0.575E+02 0.224E+02 0.145E+03 -.631E+01 -.244E+01 0.315E+01 -.978E-04 -.188E-03 0.620E-03 -.501E+02 0.124E+02 -.104E+03 0.564E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 0.854E-04 0.394E-04 0.418E-03 -.512E+02 -.199E+02 -.149E+03 0.575E+02 0.224E+02 0.145E+03 -.631E+01 -.244E+01 0.315E+01 -.978E-04 -.188E-03 0.620E-03 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.397E+01 0.158E+01 -.838E-04 0.453E-04 0.295E-03 0.511E+02 -.162E+02 -.144E+03 -.575E+02 0.185E+02 0.141E+03 0.642E+01 -.226E+01 0.331E+01 -.238E-03 -.130E-03 0.364E-03 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.397E+01 0.158E+01 -.838E-04 0.453E-04 0.295E-03 0.511E+02 -.162E+02 -.144E+03 -.575E+02 0.185E+02 0.141E+03 0.642E+01 -.226E+01 0.331E+01 -.238E-03 -.130E-03 0.364E-03 -.343E+01 -.131E+02 -.494E+02 0.451E+01 0.169E+02 0.443E+02 -.111E+01 -.378E+01 0.515E+01 -.109E-03 0.354E-04 0.421E-03 -.132E+02 0.672E+02 -.155E+03 0.133E+02 -.748E+02 0.153E+03 -.130E+00 0.759E+01 0.194E+01 -.186E-06 -.140E-03 0.586E-03 -.343E+01 -.131E+02 -.494E+02 0.451E+01 0.169E+02 0.443E+02 -.111E+01 -.378E+01 0.515E+01 -.109E-03 0.354E-04 0.421E-03 -.132E+02 0.672E+02 -.155E+03 0.133E+02 -.748E+02 0.153E+03 -.130E+00 0.759E+01 0.194E+01 -.186E-06 -.140E-03 0.586E-03 0.655E+02 -.480E+02 -.211E+03 -.721E+02 0.527E+02 0.213E+03 0.662E+01 -.474E+01 -.220E+01 0.494E-04 -.367E-04 0.889E-03 0.378E+02 0.112E+02 -.554E+01 -.444E+02 -.128E+02 0.159E+01 0.665E+01 0.166E+01 0.389E+01 -.163E-05 0.519E-04 0.311E-03 0.655E+02 -.480E+02 -.211E+03 -.721E+02 0.527E+02 0.213E+03 0.662E+01 -.474E+01 -.220E+01 0.494E-04 -.367E-04 0.889E-03 0.378E+02 0.112E+02 -.554E+01 -.444E+02 -.128E+02 0.159E+01 0.665E+01 0.166E+01 0.389E+01 -.163E-05 0.519E-04 0.311E-03 -.153E+02 0.535E+02 -.245E+03 0.168E+02 -.593E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.141E-03 0.101E-03 0.690E-03 -.331E+02 0.221E+02 -.553E+01 0.394E+02 -.248E+02 0.158E+01 -.634E+01 0.269E+01 0.390E+01 0.176E-04 -.765E-04 0.256E-03 -.153E+02 0.535E+02 -.245E+03 0.168E+02 -.593E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.141E-03 0.101E-03 0.690E-03 -.331E+02 0.221E+02 -.553E+01 0.394E+02 -.248E+02 0.158E+01 -.634E+01 0.269E+01 0.390E+01 0.176E-04 -.765E-04 0.256E-03 ----------------------------------------------------------------------------------------------- -.257E+01 0.456E+02 0.147E+03 -.298E-12 -.945E-12 -.930E-12 0.257E+01 -.456E+02 -.147E+03 -.332E-02 -.219E-01 0.367E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26299 -0.10503 15.12703 0.039878 -0.003937 -0.017173 3.34225 4.84527 15.12703 0.039878 -0.003937 -0.017173 6.97867 9.12686 21.22755 -0.003412 0.013568 -0.006635 3.37343 4.17656 21.22755 -0.003412 0.013568 -0.006635 3.26129 8.19599 19.01510 0.020605 -0.002682 -0.014252 3.79593 1.50586 12.62374 -0.012880 0.005247 0.003794 6.86652 3.24569 19.01510 0.020605 -0.002682 -0.014252 0.19069 6.45615 12.62374 -0.012880 0.005247 0.003794 0.89913 2.45869 18.77912 -0.003773 -0.000262 -0.002695 6.29335 7.38021 12.29774 0.024609 0.001214 0.017040 4.50436 7.40898 18.77912 -0.003773 -0.000262 -0.002695 2.68811 2.42991 12.29774 0.024609 0.001214 0.017040 3.36507 8.74968 20.48236 -0.019533 0.006654 0.002474 3.89133 0.34161 11.77913 0.000252 -0.015965 -0.039719 6.97030 3.79938 20.48236 -0.019533 0.006654 0.002474 0.28610 5.29191 11.77913 0.000252 -0.015965 -0.039719 3.11081 9.33734 18.14136 -0.005433 0.001431 -0.014367 3.55209 0.99301 14.09625 0.001361 0.014807 0.021221 6.71604 4.38704 18.14136 -0.005433 0.001431 -0.014367 -0.05314 5.94331 14.09625 0.001361 0.014807 0.021221 2.10155 7.27429 18.98160 -0.000957 0.021480 -0.017282 5.09059 2.28463 12.69393 -0.008744 0.014625 0.003271 5.70678 2.32399 18.98160 -0.000957 0.021480 -0.017282 1.48536 7.23492 12.69393 -0.008744 0.014625 0.003271 1.10476 0.61428 16.55517 0.011900 -0.014137 0.010968 5.40764 8.78331 14.20664 0.011568 -0.019676 -0.016786 4.71000 5.56457 16.55517 0.011900 -0.014137 0.010968 1.80241 3.83301 14.20664 0.011568 -0.019676 -0.016786 1.83585 5.23148 16.62885 -0.009781 -0.033937 0.004987 4.86561 4.59986 13.88424 -0.000339 -0.001568 0.012921 5.44108 0.28118 16.62885 -0.009781 -0.033937 0.004987 1.26037 9.55016 13.88424 -0.000339 -0.001568 0.012921 0.52037 7.70725 15.87202 -0.007387 0.009726 0.007396 6.70571 1.90237 14.61629 -0.006039 -0.002999 0.009859 4.12561 2.75696 15.87202 -0.007387 0.009726 0.007396 3.10048 6.85266 14.61629 -0.006039 -0.002999 0.009859 1.29145 0.57986 20.64825 0.021570 0.009919 0.018466 1.29021 7.88602 22.00214 -0.019948 -0.000139 -0.004071 4.89668 5.53016 20.64825 0.021570 0.009919 0.018466 4.89544 2.93573 22.00214 -0.019948 -0.000139 -0.004071 1.80780 5.50289 20.78975 -0.011605 -0.003884 0.008640 1.85571 2.92267 21.98538 0.011161 -0.012250 0.006278 5.41304 0.55260 20.78975 -0.011605 -0.003884 0.008640 5.46095 7.87296 21.98538 0.011161 -0.012250 0.006278 3.47601 5.11060 23.15494 -0.020302 -0.005615 -0.001719 3.31564 3.34598 19.41219 0.008765 0.006006 0.019881 7.08125 0.16030 23.15494 -0.020302 -0.005615 -0.001719 6.92088 8.29627 19.41219 0.008765 0.006006 0.019881 0.90905 1.34864 17.16304 0.009444 0.004492 0.015662 5.73626 8.24982 13.36918 -0.003819 0.020247 0.012277 4.51429 6.29894 17.16304 0.009444 0.004492 0.015662 2.13102 3.29953 13.36918 -0.003819 0.020247 0.012277 1.82701 0.10160 16.96527 -0.001176 -0.005393 -0.003387 4.71230 9.42812 13.91410 0.006572 0.014900 -0.004485 5.43225 5.05190 16.96527 -0.001176 -0.005393 -0.003387 1.10707 4.47782 13.91410 0.006572 0.014900 -0.004485 1.10064 4.63798 16.38883 0.021812 -0.007833 -0.018050 5.71663 5.12839 13.91762 -0.011753 -0.020788 -0.009914 4.70587 9.58827 16.38883 0.021812 -0.007833 -0.018050 2.11139 0.17810 13.91762 -0.011753 -0.020788 -0.009914 1.44238 6.13363 16.50625 0.013394 -0.000506 0.003147 4.95909 3.84076 13.23565 0.017948 0.012962 0.006253 5.04761 1.18333 16.50625 0.013394 -0.000506 0.003147 1.35386 8.79105 13.23565 0.017948 0.012962 0.006253 1.39470 7.91418 15.46604 0.008827 0.007515 -0.002558 6.09920 2.01133 13.77987 0.005602 -0.004835 0.001795 4.99993 2.96388 15.46604 0.008827 0.007515 -0.002558 2.49396 6.96163 13.77987 0.005602 -0.004835 0.001795 0.16041 7.03002 15.16128 -0.010187 -0.009393 0.007223 0.33045 2.37888 14.40936 -0.008946 -0.000503 0.003226 3.76565 2.07973 15.16128 -0.010187 -0.009393 0.007223 3.93569 7.32917 14.40936 -0.008946 -0.000503 0.003226 1.13907 1.18020 19.85667 -0.014141 -0.011172 -0.009879 1.26153 6.94769 21.67297 -0.005197 -0.007417 0.008223 4.74430 6.13050 19.85667 -0.014141 -0.011172 -0.009879 4.86676 1.99739 21.67297 -0.005197 -0.007417 0.008223 2.12534 0.06924 20.45906 -0.025550 -0.010729 -0.011917 2.13164 8.20304 21.56796 -0.002223 0.014256 0.008215 5.73058 5.01953 20.45906 -0.025550 -0.010729 -0.011917 5.73688 3.25275 21.56796 -0.002223 0.014256 0.008215 0.99713 4.96301 20.56542 -0.015259 -0.002822 -0.014706 1.01430 3.21073 21.53860 0.007697 0.007553 0.021693 4.60237 0.01271 20.56542 -0.015259 -0.002822 -0.014706 4.61954 8.16102 21.53860 0.007697 0.007553 0.021693 1.97399 6.10440 19.97926 -0.005526 0.001583 -0.003393 1.86907 1.96782 21.72711 -0.009170 -0.018945 -0.009920 5.57922 1.15411 19.97926 -0.005526 0.001583 -0.003393 5.47430 6.91811 21.72711 -0.009170 -0.018945 -0.009920 2.70655 5.63872 23.42896 0.012310 0.013892 0.005233 2.48735 3.12885 18.92153 -0.007547 0.007598 -0.020833 6.31178 0.68843 23.42896 0.012310 0.013892 0.005233 6.09258 8.07915 18.92153 -0.007547 0.007598 -0.020833 0.02251 -0.49841 23.85451 -0.007601 -0.000227 0.013332 0.49538 7.95471 18.92115 0.002950 0.007940 -0.009734 3.62775 4.45189 23.85451 -0.007601 -0.000227 0.013332 4.10061 3.00441 18.92115 0.002950 0.007940 -0.009734 ----------------------------------------------------------------------------------- total drift: -0.000429 0.002460 -0.004451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7559222089 eV energy without entropy= -504.7559222009 energy(sigma->0) = -504.75592220 d Force = 0.1202550E-02[ 0.365E-03, 0.204E-02] d Energy = 0.1197516E-02 0.503E-05 d Force = 0.2408809E+01[ 0.241E+01, 0.241E+01] d Ewald = 0.2408808E+01 0.890E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001198 1 .order -0.001203 -0.002040 -0.000365 (g-gl).g = 0.695E-02 g.g = 0.644E-02 gl.gl = 0.705E-02 g(Force) = 0.644E-02 g(Stress)= 0.000E+00 ortho =-0.270E-03 gamma = 0.98578 trial = 0.33040 opt step = 0.40246 (harmonic = 0.40246) maximal distance =0.00304739 next E = -504.755967 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5477057E-04 (-0.2487825E-02) number of electron 319.9999996 magnetization augmentation part 24.2946963 magnetization free energy = -0.499439319096E+03 energy without entropy= -0.499439319088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4943986E-04 (-0.5444110E-04) number of electron 319.9999996 magnetization augmentation part 24.2947760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 1.1162 free energy = -0.499439368536E+03 energy without entropy= -0.499439368529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2898094E-05 (-0.9270583E-06) number of electron 319.9999996 magnetization augmentation part 24.2947760 magnetization free energy = -0.499439365638E+03 energy without entropy= -0.499439365631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6493 2 -41.6493 3 -44.6079 4 -44.6079 5-100.1114 6 -96.0107 7-100.1114 8 -96.0107 9 -79.8766 10 -75.6699 11 -79.8766 12 -75.6699 13 -80.2116 14 -75.2825 15 -80.2116 16 -75.2825 17 -79.4457 18 -76.1552 19 -79.4457 20 -76.1552 21 -79.7939 22 -75.9185 23 -79.7939 24 -75.9185 25 -78.5667 26 -77.0811 27 -78.5667 28 -77.0811 29 -78.3743 30 -76.6544 31 -78.3743 32 -76.6544 33 -77.5293 34 -77.2543 35 -77.5293 36 -77.2543 37 -80.7585 38 -80.7637 39 -80.7585 40 -80.7637 41 -80.7159 42 -80.5730 43 -80.7159 44 -80.5730 45 -81.6588 46 -79.9108 47 -81.6588 48 -79.9108 49 -42.4998 50 -39.3656 51 -42.4998 52 -39.3656 53 -42.3645 54 -40.5067 55 -42.3645 56 -40.5067 57 -42.2973 58 -39.8384 59 -42.2973 60 -39.8384 61 -41.7383 62 -39.7533 63 -41.7383 64 -39.7533 65 -41.3535 66 -39.7098 67 -41.3535 68 -39.7098 69 -39.9730 70 -40.9640 71 -39.9730 72 -40.9640 73 -43.7917 74 -44.2040 75 -43.7917 76 -44.2040 77 -44.1327 78 -44.1563 79 -44.1327 80 -44.1563 81 -44.0577 82 -44.0685 83 -44.0577 84 -44.0685 85 -43.4499 86 -44.1047 87 -43.4499 88 -44.1047 89 -45.5173 90 -43.2942 91 -45.5173 92 -43.2942 93 -45.4785 94 -43.2664 95 -45.4785 96 -43.2664 E-fermi : -1.7160 XC(G=0): -4.2416 alpha+bet : -3.1374 Fermi energy: -1.7159529727 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5621 2.00000 2 -28.5443 2.00000 3 -26.3692 2.00000 4 -26.3596 2.00000 5 -25.7400 2.00000 6 -25.6479 2.00000 7 -25.5304 2.00000 8 -25.4537 2.00000 9 -25.4412 2.00000 10 -25.2095 2.00000 11 -25.0832 2.00000 12 -25.0373 2.00000 13 -24.6481 2.00000 14 -24.6379 2.00000 15 -24.4195 2.00000 16 -24.4149 2.00000 17 -24.3974 2.00000 18 -24.3913 2.00000 19 -24.3501 2.00000 20 -24.3433 2.00000 21 -24.1767 2.00000 22 -24.0712 2.00000 23 -23.3268 2.00000 24 -23.3053 2.00000 25 -23.1051 2.00000 26 -23.1047 2.00000 27 -22.1416 2.00000 28 -22.1412 2.00000 29 -21.8050 2.00000 30 -21.7967 2.00000 31 -21.6052 2.00000 32 -21.5253 2.00000 33 -21.3015 2.00000 34 -21.1887 2.00000 35 -20.3576 2.00000 36 -20.2992 2.00000 37 -20.2646 2.00000 38 -20.2318 2.00000 39 -20.0886 2.00000 40 -20.0147 2.00000 41 -14.8773 2.00000 42 -14.4818 2.00000 43 -14.2192 2.00000 44 -14.1953 2.00000 45 -13.8871 2.00000 46 -13.7532 2.00000 47 -13.4966 2.00000 48 -13.1547 2.00000 49 -12.9833 2.00000 50 -12.8933 2.00000 51 -12.8818 2.00000 52 -12.8297 2.00000 53 -12.6109 2.00000 54 -12.5900 2.00000 55 -12.0918 2.00000 56 -11.8679 2.00000 57 -11.7861 2.00000 58 -11.6386 2.00000 59 -11.5849 2.00000 60 -11.3425 2.00000 61 -11.2971 2.00000 62 -11.2415 2.00000 63 -11.0036 2.00000 64 -10.8174 2.00000 65 -10.7997 2.00000 66 -10.7593 2.00000 67 -10.6791 2.00000 68 -10.6787 2.00000 69 -10.6136 2.00000 70 -10.4924 2.00000 71 -10.4411 2.00000 72 -10.2461 2.00000 73 -10.1699 2.00000 74 -10.0547 2.00000 75 -10.0358 2.00000 76 -10.0211 2.00000 77 -9.9694 2.00000 78 -9.7694 2.00000 79 -9.7654 2.00000 80 -9.7592 2.00000 81 -9.7204 2.00000 82 -9.6147 2.00000 83 -9.6134 2.00000 84 -9.4781 2.00000 85 -9.1667 2.00000 86 -8.8962 2.00000 87 -8.7202 2.00000 88 -8.7129 2.00000 89 -8.5216 2.00000 90 -8.5055 2.00000 91 -8.5052 2.00000 92 -8.3750 2.00000 93 -8.3736 2.00000 94 -8.3492 2.00000 95 -8.2211 2.00000 96 -8.1394 2.00000 97 -8.0951 2.00000 98 -8.0503 2.00000 99 -7.9945 2.00000 100 -7.9901 2.00000 101 -7.9230 2.00000 102 -7.9197 2.00000 103 -7.9130 2.00000 104 -7.8577 2.00000 105 -7.8356 2.00000 106 -7.7900 2.00000 107 -7.7691 2.00000 108 -7.7529 2.00000 109 -7.7421 2.00000 110 -7.5381 2.00000 111 -7.5161 2.00000 112 -7.4656 2.00000 113 -7.4585 2.00000 114 -7.3099 2.00000 115 -7.1163 2.00000 116 -6.9256 2.00000 117 -6.7969 2.00000 118 -6.7559 2.00000 119 -6.7550 2.00000 120 -6.7174 2.00000 121 -6.6983 2.00000 122 -6.6921 2.00000 123 -6.4729 2.00000 124 -6.4548 2.00000 125 -6.3534 2.00000 126 -6.3258 2.00000 127 -6.2598 2.00000 128 -6.2487 2.00000 129 -6.2098 2.00000 130 -6.0568 2.00000 131 -6.0347 2.00000 132 -6.0015 2.00000 133 -5.3993 2.00000 134 -5.3053 2.00000 135 -5.3052 2.00000 136 -5.2022 2.00000 137 -4.9987 2.00000 138 -4.9401 2.00000 139 -4.8154 2.00000 140 -4.7365 2.00000 141 -4.4857 2.00000 142 -4.4755 2.00000 143 -4.4054 2.00000 144 -4.2618 2.00000 145 -4.2581 2.00000 146 -4.1331 2.00000 147 -3.9127 2.00000 148 -3.8831 2.00000 149 -3.7962 2.00000 150 -3.7777 2.00000 151 -3.6859 2.00000 152 -3.6585 2.00000 153 -3.5604 2.00000 154 -3.4167 2.00000 155 -2.4395 2.00000 156 -2.3798 2.00000 157 -2.2291 2.00000 158 -2.1277 2.00000 159 -1.9316 2.00000 160 -1.9077 2.00000 161 -1.5284 0.00000 162 -0.3297 0.00000 163 -0.0213 0.00000 164 0.3506 0.00000 165 1.0576 0.00000 166 1.2253 0.00000 167 1.4530 0.00000 168 1.8350 0.00000 169 1.9310 0.00000 170 1.9681 0.00000 171 1.9780 0.00000 172 2.1909 0.00000 173 2.4364 0.00000 174 2.5129 0.00000 175 2.6661 0.00000 176 2.7469 0.00000 177 2.8310 0.00000 178 2.9403 0.00000 179 2.9604 0.00000 180 2.9676 0.00000 181 2.9983 0.00000 182 3.1492 0.00000 183 3.1527 0.00000 184 3.2529 0.00000 185 3.3210 0.00000 186 3.4800 0.00000 187 3.5640 0.00000 188 3.7413 0.00000 189 3.7478 0.00000 190 3.7544 0.00000 191 3.7942 0.00000 192 3.9275 0.00000 193 4.1170 0.00000 194 4.1178 0.00000 195 4.1462 0.00000 196 4.2073 0.00000 197 4.2979 0.00000 198 4.4492 0.00000 199 4.5020 0.00000 200 4.6320 0.00000 201 4.7015 0.00000 202 4.8810 0.00000 203 4.9538 0.00000 204 5.0116 0.00000 205 5.1862 0.00000 206 5.2218 0.00000 207 5.2727 0.00000 208 5.2962 0.00000 209 5.3187 0.00000 210 5.3512 0.00000 211 5.4554 0.00000 212 5.4890 0.00000 213 5.5435 0.00000 214 5.5844 0.00000 215 5.6428 0.00000 216 5.6646 0.00000 217 5.7350 0.00000 218 5.7857 0.00000 219 5.7982 0.00000 220 5.8718 0.00000 221 5.8975 0.00000 222 5.9483 0.00000 223 5.9651 0.00000 224 6.0639 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5555 2.00000 2 -28.5465 2.00000 3 -26.3664 2.00000 4 -26.3616 2.00000 5 -25.7218 2.00000 6 -25.6775 2.00000 7 -25.5089 2.00000 8 -25.4721 2.00000 9 -25.3947 2.00000 10 -25.2794 2.00000 11 -25.0763 2.00000 12 -25.0545 2.00000 13 -24.7025 2.00000 14 -24.6888 2.00000 15 -24.4643 2.00000 16 -24.4496 2.00000 17 -24.4130 2.00000 18 -24.4020 2.00000 19 -24.2384 2.00000 20 -24.2025 2.00000 21 -24.1543 2.00000 22 -24.0731 2.00000 23 -23.3219 2.00000 24 -23.3111 2.00000 25 -23.1057 2.00000 26 -23.1054 2.00000 27 -22.1382 2.00000 28 -22.1376 2.00000 29 -21.8353 2.00000 30 -21.8343 2.00000 31 -21.5601 2.00000 32 -21.5196 2.00000 33 -21.2637 2.00000 34 -21.2107 2.00000 35 -20.3379 2.00000 36 -20.3042 2.00000 37 -20.2708 2.00000 38 -20.2587 2.00000 39 -20.0639 2.00000 40 -20.0272 2.00000 41 -14.8571 2.00000 42 -14.6833 2.00000 43 -14.2137 2.00000 44 -14.2013 2.00000 45 -13.8888 2.00000 46 -13.8064 2.00000 47 -13.3527 2.00000 48 -13.3108 2.00000 49 -13.1236 2.00000 50 -13.0433 2.00000 51 -12.8003 2.00000 52 -12.7755 2.00000 53 -12.5865 2.00000 54 -12.5220 2.00000 55 -12.0003 2.00000 56 -11.9402 2.00000 57 -11.6022 2.00000 58 -11.5205 2.00000 59 -11.5002 2.00000 60 -11.2998 2.00000 61 -11.2518 2.00000 62 -11.2389 2.00000 63 -10.9696 2.00000 64 -10.8376 2.00000 65 -10.8188 2.00000 66 -10.7632 2.00000 67 -10.7098 2.00000 68 -10.6527 2.00000 69 -10.6013 2.00000 70 -10.5143 2.00000 71 -10.3138 2.00000 72 -10.2405 2.00000 73 -10.1146 2.00000 74 -10.0727 2.00000 75 -10.0375 2.00000 76 -9.9916 2.00000 77 -9.9778 2.00000 78 -9.9585 2.00000 79 -9.7589 2.00000 80 -9.7415 2.00000 81 -9.6977 2.00000 82 -9.5964 2.00000 83 -9.5560 2.00000 84 -9.4533 2.00000 85 -9.1131 2.00000 86 -8.8889 2.00000 87 -8.8163 2.00000 88 -8.7398 2.00000 89 -8.5855 2.00000 90 -8.5621 2.00000 91 -8.4075 2.00000 92 -8.3833 2.00000 93 -8.3433 2.00000 94 -8.3036 2.00000 95 -8.2266 2.00000 96 -8.1339 2.00000 97 -8.0934 2.00000 98 -8.0800 2.00000 99 -8.0576 2.00000 100 -8.0431 2.00000 101 -8.0262 2.00000 102 -7.9892 2.00000 103 -7.9481 2.00000 104 -7.8406 2.00000 105 -7.8334 2.00000 106 -7.7850 2.00000 107 -7.7240 2.00000 108 -7.7213 2.00000 109 -7.6704 2.00000 110 -7.5148 2.00000 111 -7.5007 2.00000 112 -7.4906 2.00000 113 -7.4543 2.00000 114 -7.4486 2.00000 115 -7.0626 2.00000 116 -7.0194 2.00000 117 -6.8218 2.00000 118 -6.8068 2.00000 119 -6.7410 2.00000 120 -6.7255 2.00000 121 -6.6627 2.00000 122 -6.6069 2.00000 123 -6.4224 2.00000 124 -6.3937 2.00000 125 -6.3476 2.00000 126 -6.3446 2.00000 127 -6.2799 2.00000 128 -6.2340 2.00000 129 -6.2094 2.00000 130 -6.1648 2.00000 131 -6.1184 2.00000 132 -6.0886 2.00000 133 -5.3820 2.00000 134 -5.3414 2.00000 135 -5.3006 2.00000 136 -5.2177 2.00000 137 -4.9772 2.00000 138 -4.9417 2.00000 139 -4.8020 2.00000 140 -4.7681 2.00000 141 -4.4863 2.00000 142 -4.4743 2.00000 143 -4.3524 2.00000 144 -4.2948 2.00000 145 -4.2601 2.00000 146 -4.2095 2.00000 147 -3.9269 2.00000 148 -3.9205 2.00000 149 -3.7625 2.00000 150 -3.7523 2.00000 151 -3.6853 2.00000 152 -3.6820 2.00000 153 -3.5136 2.00000 154 -3.4426 2.00000 155 -2.4104 2.00000 156 -2.3824 2.00000 157 -2.2003 2.00000 158 -2.1501 2.00000 159 -1.9326 2.00000 160 -1.9215 2.00000 161 -1.1777 0.00000 162 -0.4565 0.00000 163 0.3218 0.00000 164 0.3707 0.00000 165 0.7803 0.00000 166 1.1174 0.00000 167 1.5491 0.00000 168 1.5705 0.00000 169 1.7398 0.00000 170 1.8502 0.00000 171 2.1760 0.00000 172 2.3243 0.00000 173 2.4360 0.00000 174 2.4589 0.00000 175 2.5800 0.00000 176 2.7071 0.00000 177 2.7493 0.00000 178 2.9055 0.00000 179 3.0250 0.00000 180 3.0687 0.00000 181 3.1239 0.00000 182 3.1372 0.00000 183 3.2703 0.00000 184 3.3348 0.00000 185 3.3542 0.00000 186 3.4773 0.00000 187 3.5010 0.00000 188 3.7114 0.00000 189 3.7233 0.00000 190 3.8346 0.00000 191 3.8846 0.00000 192 4.0479 0.00000 193 4.1387 0.00000 194 4.2030 0.00000 195 4.2621 0.00000 196 4.3556 0.00000 197 4.4882 0.00000 198 4.5122 0.00000 199 4.6060 0.00000 200 4.6298 0.00000 201 4.7919 0.00000 202 4.8037 0.00000 203 4.8851 0.00000 204 4.9574 0.00000 205 4.9902 0.00000 206 5.1148 0.00000 207 5.1572 0.00000 208 5.1918 0.00000 209 5.3055 0.00000 210 5.4153 0.00000 211 5.4175 0.00000 212 5.5164 0.00000 213 5.5175 0.00000 214 5.5414 0.00000 215 5.6494 0.00000 216 5.6627 0.00000 217 5.7596 0.00000 218 5.7880 0.00000 219 5.8102 0.00000 220 5.8395 0.00000 221 5.9203 0.00000 222 5.9228 0.00000 223 6.0211 0.00000 224 6.0225 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5533 2.00000 2 -28.5533 2.00000 3 -26.3644 2.00000 4 -26.3644 2.00000 5 -25.6886 2.00000 6 -25.6886 2.00000 7 -25.5523 2.00000 8 -25.5523 2.00000 9 -25.2389 2.00000 10 -25.2389 2.00000 11 -25.0976 2.00000 12 -25.0976 2.00000 13 -24.6409 2.00000 14 -24.6409 2.00000 15 -24.4086 2.00000 16 -24.4086 2.00000 17 -24.4024 2.00000 18 -24.4024 2.00000 19 -24.3480 2.00000 20 -24.3480 2.00000 21 -24.1192 2.00000 22 -24.1192 2.00000 23 -23.3164 2.00000 24 -23.3164 2.00000 25 -23.1051 2.00000 26 -23.1051 2.00000 27 -22.1414 2.00000 28 -22.1414 2.00000 29 -21.8023 2.00000 30 -21.8023 2.00000 31 -21.5629 2.00000 32 -21.5629 2.00000 33 -21.2493 2.00000 34 -21.2493 2.00000 35 -20.3245 2.00000 36 -20.3245 2.00000 37 -20.2472 2.00000 38 -20.2472 2.00000 39 -20.0528 2.00000 40 -20.0528 2.00000 41 -14.7313 2.00000 42 -14.7313 2.00000 43 -14.2080 2.00000 44 -14.2080 2.00000 45 -13.6498 2.00000 46 -13.6498 2.00000 47 -13.4572 2.00000 48 -13.4572 2.00000 49 -12.9287 2.00000 50 -12.9287 2.00000 51 -12.8715 2.00000 52 -12.8715 2.00000 53 -12.6384 2.00000 54 -12.6384 2.00000 55 -11.9337 2.00000 56 -11.9337 2.00000 57 -11.6432 2.00000 58 -11.6432 2.00000 59 -11.5051 2.00000 60 -11.5051 2.00000 61 -11.2858 2.00000 62 -11.2858 2.00000 63 -10.8934 2.00000 64 -10.8934 2.00000 65 -10.7727 2.00000 66 -10.7727 2.00000 67 -10.7335 2.00000 68 -10.7335 2.00000 69 -10.6018 2.00000 70 -10.6018 2.00000 71 -10.3081 2.00000 72 -10.3081 2.00000 73 -10.0948 2.00000 74 -10.0948 2.00000 75 -10.0146 2.00000 76 -10.0146 2.00000 77 -9.8535 2.00000 78 -9.8535 2.00000 79 -9.7341 2.00000 80 -9.7341 2.00000 81 -9.6946 2.00000 82 -9.6946 2.00000 83 -9.5697 2.00000 84 -9.5697 2.00000 85 -8.9816 2.00000 86 -8.9816 2.00000 87 -8.7206 2.00000 88 -8.7206 2.00000 89 -8.5287 2.00000 90 -8.5287 2.00000 91 -8.4653 2.00000 92 -8.4653 2.00000 93 -8.3545 2.00000 94 -8.3545 2.00000 95 -8.1680 2.00000 96 -8.1680 2.00000 97 -8.0715 2.00000 98 -8.0715 2.00000 99 -8.0391 2.00000 100 -8.0391 2.00000 101 -7.9560 2.00000 102 -7.9560 2.00000 103 -7.8669 2.00000 104 -7.8669 2.00000 105 -7.7762 2.00000 106 -7.7762 2.00000 107 -7.7465 2.00000 108 -7.7465 2.00000 109 -7.5532 2.00000 110 -7.5532 2.00000 111 -7.4918 2.00000 112 -7.4918 2.00000 113 -7.4433 2.00000 114 -7.4433 2.00000 115 -7.0708 2.00000 116 -7.0708 2.00000 117 -6.8523 2.00000 118 -6.8523 2.00000 119 -6.7266 2.00000 120 -6.7266 2.00000 121 -6.6615 2.00000 122 -6.6615 2.00000 123 -6.4187 2.00000 124 -6.4187 2.00000 125 -6.3294 2.00000 126 -6.3294 2.00000 127 -6.2377 2.00000 128 -6.2377 2.00000 129 -6.1427 2.00000 130 -6.1427 2.00000 131 -6.0367 2.00000 132 -6.0367 2.00000 133 -5.3300 2.00000 134 -5.3300 2.00000 135 -5.2423 2.00000 136 -5.2423 2.00000 137 -4.9842 2.00000 138 -4.9842 2.00000 139 -4.7729 2.00000 140 -4.7729 2.00000 141 -4.4676 2.00000 142 -4.4676 2.00000 143 -4.3083 2.00000 144 -4.3083 2.00000 145 -4.2433 2.00000 146 -4.2433 2.00000 147 -3.9157 2.00000 148 -3.9157 2.00000 149 -3.7553 2.00000 150 -3.7553 2.00000 151 -3.7017 2.00000 152 -3.7017 2.00000 153 -3.4809 2.00000 154 -3.4809 2.00000 155 -2.4014 2.00000 156 -2.4014 2.00000 157 -2.1779 2.00000 158 -2.1779 2.00000 159 -1.9256 2.00000 160 -1.9256 2.00000 161 -1.1091 0.00000 162 -1.1091 0.00000 163 0.3942 0.00000 164 0.3942 0.00000 165 1.2169 0.00000 166 1.2169 0.00000 167 1.5741 0.00000 168 1.5741 0.00000 169 1.8630 0.00000 170 1.8630 0.00000 171 2.1153 0.00000 172 2.1153 0.00000 173 2.4359 0.00000 174 2.4359 0.00000 175 2.6318 0.00000 176 2.6318 0.00000 177 2.8856 0.00000 178 2.8856 0.00000 179 3.0140 0.00000 180 3.0140 0.00000 181 3.0863 0.00000 182 3.0863 0.00000 183 3.2199 0.00000 184 3.2199 0.00000 185 3.3776 0.00000 186 3.3776 0.00000 187 3.5808 0.00000 188 3.5808 0.00000 189 3.7601 0.00000 190 3.7601 0.00000 191 3.9258 0.00000 192 3.9258 0.00000 193 4.2716 0.00000 194 4.2716 0.00000 195 4.4105 0.00000 196 4.4105 0.00000 197 4.4940 0.00000 198 4.4940 0.00000 199 4.5908 0.00000 200 4.5908 0.00000 201 4.7604 0.00000 202 4.7604 0.00000 203 4.9536 0.00000 204 4.9536 0.00000 205 4.9895 0.00000 206 4.9895 0.00000 207 5.1590 0.00000 208 5.1590 0.00000 209 5.1737 0.00000 210 5.1737 0.00000 211 5.4121 0.00000 212 5.4121 0.00000 213 5.5406 0.00000 214 5.5406 0.00000 215 5.5978 0.00000 216 5.5978 0.00000 217 5.6716 0.00000 218 5.6716 0.00000 219 5.8041 0.00000 220 5.8041 0.00000 221 5.8987 0.00000 222 5.8987 0.00000 223 5.9439 0.00000 224 5.9439 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5511 2.00000 2 -28.5509 2.00000 3 -26.3652 2.00000 4 -26.3626 2.00000 5 -25.6822 2.00000 6 -25.6714 2.00000 7 -25.5759 2.00000 8 -25.5676 2.00000 9 -25.2348 2.00000 10 -25.2183 2.00000 11 -25.1187 2.00000 12 -25.1108 2.00000 13 -24.7064 2.00000 14 -24.7039 2.00000 15 -24.4600 2.00000 16 -24.4491 2.00000 17 -24.4080 2.00000 18 -24.4071 2.00000 19 -24.2263 2.00000 20 -24.2207 2.00000 21 -24.1066 2.00000 22 -24.1063 2.00000 23 -23.3229 2.00000 24 -23.3097 2.00000 25 -23.1070 2.00000 26 -23.1048 2.00000 27 -22.1402 2.00000 28 -22.1358 2.00000 29 -21.8437 2.00000 30 -21.8315 2.00000 31 -21.5467 2.00000 32 -21.5189 2.00000 33 -21.2677 2.00000 34 -21.2151 2.00000 35 -20.3374 2.00000 36 -20.3085 2.00000 37 -20.2635 2.00000 38 -20.2627 2.00000 39 -20.0685 2.00000 40 -20.0219 2.00000 41 -14.8191 2.00000 42 -14.7540 2.00000 43 -14.2178 2.00000 44 -14.1986 2.00000 45 -13.7756 2.00000 46 -13.7371 2.00000 47 -13.4406 2.00000 48 -13.3872 2.00000 49 -13.1199 2.00000 50 -13.0785 2.00000 51 -12.8330 2.00000 52 -12.7543 2.00000 53 -12.5719 2.00000 54 -12.5595 2.00000 55 -11.8784 2.00000 56 -11.7929 2.00000 57 -11.6881 2.00000 58 -11.6548 2.00000 59 -11.4603 2.00000 60 -11.3237 2.00000 61 -11.3131 2.00000 62 -11.1372 2.00000 63 -10.9815 2.00000 64 -10.8635 2.00000 65 -10.7944 2.00000 66 -10.7870 2.00000 67 -10.7254 2.00000 68 -10.6693 2.00000 69 -10.6307 2.00000 70 -10.4777 2.00000 71 -10.2559 2.00000 72 -10.2528 2.00000 73 -10.0921 2.00000 74 -10.0796 2.00000 75 -10.0369 2.00000 76 -9.9800 2.00000 77 -9.9692 2.00000 78 -9.9461 2.00000 79 -9.7254 2.00000 80 -9.6917 2.00000 81 -9.6890 2.00000 82 -9.6683 2.00000 83 -9.5495 2.00000 84 -9.5270 2.00000 85 -9.0559 2.00000 86 -9.0086 2.00000 87 -8.7841 2.00000 88 -8.7601 2.00000 89 -8.6315 2.00000 90 -8.5649 2.00000 91 -8.4154 2.00000 92 -8.3915 2.00000 93 -8.3159 2.00000 94 -8.3063 2.00000 95 -8.1922 2.00000 96 -8.1764 2.00000 97 -8.1301 2.00000 98 -8.1045 2.00000 99 -8.0412 2.00000 100 -8.0315 2.00000 101 -7.9887 2.00000 102 -7.9855 2.00000 103 -7.9043 2.00000 104 -7.8711 2.00000 105 -7.7988 2.00000 106 -7.7627 2.00000 107 -7.6800 2.00000 108 -7.6762 2.00000 109 -7.5743 2.00000 110 -7.5646 2.00000 111 -7.5438 2.00000 112 -7.4653 2.00000 113 -7.4483 2.00000 114 -7.4047 2.00000 115 -7.1618 2.00000 116 -7.0200 2.00000 117 -6.9593 2.00000 118 -6.7687 2.00000 119 -6.7468 2.00000 120 -6.6975 2.00000 121 -6.6510 2.00000 122 -6.6417 2.00000 123 -6.4389 2.00000 124 -6.4115 2.00000 125 -6.3769 2.00000 126 -6.2640 2.00000 127 -6.2637 2.00000 128 -6.2447 2.00000 129 -6.2096 2.00000 130 -6.1639 2.00000 131 -6.1010 2.00000 132 -6.0982 2.00000 133 -5.3998 2.00000 134 -5.3226 2.00000 135 -5.3005 2.00000 136 -5.1897 2.00000 137 -4.9924 2.00000 138 -4.9090 2.00000 139 -4.8084 2.00000 140 -4.8077 2.00000 141 -4.5198 2.00000 142 -4.4058 2.00000 143 -4.3635 2.00000 144 -4.3159 2.00000 145 -4.2402 2.00000 146 -4.2154 2.00000 147 -3.9277 2.00000 148 -3.9129 2.00000 149 -3.8097 2.00000 150 -3.7204 2.00000 151 -3.6954 2.00000 152 -3.6949 2.00000 153 -3.4929 2.00000 154 -3.4409 2.00000 155 -2.4185 2.00000 156 -2.3831 2.00000 157 -2.2099 2.00000 158 -2.1354 2.00000 159 -1.9344 2.00000 160 -1.9156 2.00000 161 -0.9129 0.00000 162 -0.7576 0.00000 163 0.1885 0.00000 164 0.2999 0.00000 165 0.8932 0.00000 166 1.0649 0.00000 167 1.5523 0.00000 168 1.6573 0.00000 169 2.0406 0.00000 170 2.0582 0.00000 171 2.0845 0.00000 172 2.2593 0.00000 173 2.4747 0.00000 174 2.5236 0.00000 175 2.6005 0.00000 176 2.6619 0.00000 177 2.8353 0.00000 178 2.8747 0.00000 179 2.9661 0.00000 180 3.1016 0.00000 181 3.1301 0.00000 182 3.1460 0.00000 183 3.2208 0.00000 184 3.2396 0.00000 185 3.3278 0.00000 186 3.3827 0.00000 187 3.6059 0.00000 188 3.6237 0.00000 189 3.6893 0.00000 190 3.7247 0.00000 191 3.8543 0.00000 192 3.8992 0.00000 193 4.1576 0.00000 194 4.1743 0.00000 195 4.3297 0.00000 196 4.3908 0.00000 197 4.4603 0.00000 198 4.4780 0.00000 199 4.6538 0.00000 200 4.6796 0.00000 201 4.7946 0.00000 202 4.8417 0.00000 203 4.8552 0.00000 204 4.9751 0.00000 205 4.9960 0.00000 206 5.0134 0.00000 207 5.0470 0.00000 208 5.2092 0.00000 209 5.2589 0.00000 210 5.3580 0.00000 211 5.3938 0.00000 212 5.4990 0.00000 213 5.5838 0.00000 214 5.6031 0.00000 215 5.6574 0.00000 216 5.6592 0.00000 217 5.6776 0.00000 218 5.7288 0.00000 219 5.7755 0.00000 220 5.8224 0.00000 221 5.8808 0.00000 222 5.8884 0.00000 223 5.9302 0.00000 224 6.0173 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.011 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.011 10.345 -0.001 -0.001 14.567 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.017 -0.044 0.013 -0.003 0.005 -0.003 0.009 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.005 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.012 -0.003 0.013 -0.001 0.005 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.009 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289220 Edisp (eV): -5.31660 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78652.58486 78996.86688-85550.12958 -387.12158 357.61533 319.16197 Hartree 83404.55944 83724.92345-77774.22286 -198.73633 181.61015 187.18427 E(xc) -1470.63351 -1470.23203 -1473.93382 -0.91521 0.88315 0.87645 Local ************************158955.83057 551.29610 -507.85111 -480.79961 n-local -842.96774 -835.64119 -856.98124 -3.07710 0.72798 1.03969 augment 206.66614 209.12278 220.20469 2.20254 -2.03465 -1.55840 Kinetic 6061.33114 6083.99387 6269.72629 36.69785 -30.71031 -27.00264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70929 -6.42763 -5.81377 0.05688 -0.18120 0.02965 ------------------------------------------------------------------------------------- Total 3.01965 1.40852 -2.58108 0.40317 0.05934 -1.06862 in kB 2.60657 1.21583 -2.22799 0.34801 0.05122 -0.92244 external pressure = 0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.364E+01 0.288E+01 0.144E+03 -.310E+01 -.229E+01 -.146E+03 -.495E+00 -.622E+00 0.151E+01 0.528E-05 0.262E-03 -.569E-03 0.364E+01 0.288E+01 0.144E+03 -.310E+01 -.229E+01 -.146E+03 -.495E+00 -.622E+00 0.151E+01 0.528E-05 0.262E-03 -.569E-03 -.482E+00 0.938E+00 -.278E+03 0.223E+00 -.152E+01 0.277E+03 0.258E+00 0.604E+00 0.106E+01 -.950E-04 -.851E-04 0.842E-03 -.482E+00 0.938E+00 -.278E+03 0.223E+00 -.152E+01 0.277E+03 0.258E+00 0.604E+00 0.106E+01 -.950E-04 -.851E-04 0.842E-03 -.974E+01 -.795E+01 -.287E+03 0.834E+01 0.944E+01 0.281E+03 0.143E+01 -.149E+01 0.588E+01 -.153E-02 0.379E-03 -.713E-03 0.479E+01 0.188E+01 0.991E+03 -.598E+01 -.485E+01 -.997E+03 0.116E+01 0.299E+01 0.607E+01 0.405E-03 0.483E-03 -.265E-02 -.974E+01 -.795E+01 -.287E+03 0.834E+01 0.944E+01 0.281E+03 0.143E+01 -.149E+01 0.588E+01 -.153E-02 0.379E-03 -.713E-03 0.479E+01 0.188E+01 0.991E+03 -.598E+01 -.485E+01 -.997E+03 0.116E+01 0.299E+01 0.607E+01 0.405E-03 0.483E-03 -.265E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.161E+03 -.354E+02 0.220E+02 0.105E+02 0.101E-02 -.156E-02 -.141E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 0.949E-02 -.457E-02 -.111E-02 -.188E+03 0.108E+03 -.171E+03 0.223E+03 -.130E+03 0.161E+03 -.354E+02 0.220E+02 0.105E+02 0.101E-02 -.156E-02 -.141E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 0.949E-02 -.457E-02 -.111E-02 -.165E+02 -.910E+02 -.856E+03 0.186E+02 0.102E+03 0.886E+03 -.214E+01 -.110E+02 -.303E+02 0.208E-02 -.815E-03 0.267E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.184E-03 -.816E-03 -.382E-02 -.165E+02 -.910E+02 -.856E+03 0.186E+02 0.102E+03 0.886E+03 -.214E+01 -.110E+02 -.303E+02 0.208E-02 -.815E-03 0.267E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.184E-03 -.816E-03 -.382E-02 0.108E+02 -.202E+03 0.358E+02 -.139E+02 0.243E+03 -.666E+02 0.311E+01 -.408E+02 0.308E+02 -.489E-02 -.128E-02 -.582E-03 0.602E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 0.195E-02 0.313E-02 -.960E-03 0.108E+02 -.202E+03 0.358E+02 -.139E+02 0.243E+03 -.666E+02 0.311E+01 -.408E+02 0.308E+02 -.489E-02 -.128E-02 -.582E-03 0.602E+02 0.987E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 0.195E-02 0.313E-02 -.960E-03 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 -.125E-03 -.374E-02 0.679E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 -.885E-02 -.169E-02 -.312E-02 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.234E+03 0.342E+02 0.267E+02 0.753E+01 -.125E-03 -.374E-02 0.679E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 -.885E-02 -.169E-02 -.312E-02 -.634E+01 -.140E+02 0.196E+03 -.847E+01 0.808E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 -.255E-02 0.432E-02 -.926E-02 0.149E+02 0.275E+02 0.590E+03 -.560E+01 -.387E+02 -.564E+03 -.930E+01 0.112E+02 -.266E+02 -.296E-02 -.212E-02 -.250E-03 -.634E+01 -.140E+02 0.196E+03 -.847E+01 0.808E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 -.255E-02 0.432E-02 -.926E-02 0.149E+02 0.275E+02 0.590E+03 -.560E+01 -.387E+02 -.564E+03 -.930E+01 0.112E+02 -.266E+02 -.296E-02 -.212E-02 -.250E-03 -.394E+02 0.419E+02 0.951E+02 0.761E+02 -.496E+02 -.777E+02 -.367E+02 0.765E+01 -.174E+02 -.293E-02 0.693E-02 0.282E-02 0.449E+02 -.542E+02 0.731E+03 -.676E+02 0.611E+02 -.719E+03 0.227E+02 -.699E+01 -.118E+02 -.329E-02 0.219E-02 -.691E-02 -.394E+02 0.419E+02 0.951E+02 0.761E+02 -.496E+02 -.777E+02 -.367E+02 0.765E+01 -.174E+02 -.293E-02 0.693E-02 0.282E-02 0.449E+02 -.542E+02 0.731E+03 -.676E+02 0.611E+02 -.719E+03 0.227E+02 -.699E+01 -.118E+02 -.329E-02 0.219E-02 -.691E-02 0.561E+02 -.320E+02 0.168E+03 -.764E+02 0.402E+02 -.137E+03 0.203E+02 -.819E+01 -.316E+02 0.267E-02 -.334E-02 -.446E-02 -.565E+02 -.897E+01 0.523E+03 0.430E+02 -.377E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.297E-02 0.209E-02 0.288E-02 0.561E+02 -.320E+02 0.168E+03 -.764E+02 0.402E+02 -.137E+03 0.203E+02 -.819E+01 -.316E+02 0.267E-02 -.334E-02 -.446E-02 -.565E+02 -.897E+01 0.523E+03 0.430E+02 -.377E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.297E-02 0.209E-02 0.288E-02 0.412E+01 -.717E+01 -.751E+03 -.224E+02 0.803E+01 0.779E+03 0.183E+02 -.841E+00 -.279E+02 -.151E-02 0.198E-02 0.241E-02 0.325E+02 0.734E+01 -.108E+04 -.532E+02 0.910E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.488E-02 0.469E-02 -.506E-02 0.412E+01 -.717E+01 -.751E+03 -.224E+02 0.803E+01 0.779E+03 0.183E+02 -.841E+00 -.279E+02 -.151E-02 0.198E-02 0.241E-02 0.325E+02 0.734E+01 -.108E+04 -.532E+02 0.910E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.488E-02 0.469E-02 -.506E-02 0.228E+01 0.172E+01 -.787E+03 0.145E+02 0.836E+00 0.814E+03 -.168E+02 -.254E+01 -.266E+02 -.151E-02 -.717E-02 -.101E-02 -.324E+02 0.977E+01 -.108E+04 0.538E+02 0.874E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.337E-02 0.110E-01 0.866E-02 0.228E+01 0.172E+01 -.787E+03 0.145E+02 0.836E+00 0.814E+03 -.168E+02 -.254E+01 -.266E+02 -.151E-02 -.717E-02 -.101E-02 -.324E+02 0.977E+01 -.108E+04 0.538E+02 0.874E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.337E-02 0.110E-01 0.866E-02 -.320E+02 -.368E+02 -.110E+04 0.579E+02 0.452E+02 0.107E+04 -.260E+02 -.841E+01 0.327E+02 0.378E-02 0.723E-02 0.202E-02 0.470E+01 -.106E+02 -.394E+03 -.334E+01 0.262E+02 0.418E+03 -.133E+01 -.156E+02 -.243E+02 0.211E-02 -.310E-02 0.375E-02 -.320E+02 -.368E+02 -.110E+04 0.579E+02 0.452E+02 0.107E+04 -.260E+02 -.841E+01 0.327E+02 0.378E-02 0.723E-02 0.202E-02 0.470E+01 -.106E+02 -.394E+03 -.334E+01 0.262E+02 0.418E+03 -.133E+01 -.156E+02 -.243E+02 0.211E-02 -.310E-02 0.375E-02 0.103E+02 -.532E+02 -.242E+02 -.120E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.508E+01 -.324E-03 0.323E-03 -.693E-03 0.110E+01 0.118E+02 0.173E+03 0.630E+00 -.147E+02 -.178E+03 -.174E+01 0.287E+01 0.450E+01 -.104E-03 -.352E-06 -.178E-03 0.103E+02 -.532E+02 -.242E+02 -.120E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.508E+01 -.324E-03 0.323E-03 -.693E-03 0.110E+01 0.118E+02 0.173E+03 0.630E+00 -.147E+02 -.178E+03 -.174E+01 0.287E+01 0.450E+01 -.104E-03 -.352E-06 -.178E-03 -.499E+02 0.319E+02 -.523E+01 0.561E+02 -.363E+02 0.856E+01 -.616E+01 0.446E+01 -.331E+01 0.305E-03 -.135E-03 -.286E-03 0.417E+02 -.234E+02 0.134E+03 -.472E+02 0.284E+02 -.137E+03 0.547E+01 -.501E+01 0.220E+01 -.286E-03 0.124E-03 -.334E-03 -.499E+02 0.319E+02 -.523E+01 0.561E+02 -.363E+02 0.856E+01 -.616E+01 0.446E+01 -.331E+01 0.305E-03 -.135E-03 -.286E-03 0.417E+02 -.234E+02 0.134E+03 -.472E+02 0.284E+02 -.137E+03 0.547E+01 -.501E+01 0.220E+01 -.286E-03 0.124E-03 -.334E-03 0.565E+02 0.526E+02 0.486E+02 -.627E+02 -.578E+02 -.506E+02 0.621E+01 0.521E+01 0.203E+01 -.391E-03 0.213E-03 0.156E-04 -.349E+02 -.243E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.296E+00 0.720E-04 0.306E-03 -.564E-03 0.565E+02 0.526E+02 0.486E+02 -.627E+02 -.578E+02 -.506E+02 0.621E+01 0.521E+01 0.203E+01 -.391E-03 0.213E-03 0.156E-04 -.349E+02 -.243E+02 0.113E+03 0.410E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.296E+00 0.720E-04 0.306E-03 -.564E-03 0.252E+02 -.559E+02 0.250E+02 -.282E+02 0.631E+02 -.258E+02 0.296E+01 -.715E+01 0.884E+00 -.388E-04 0.871E-05 0.886E-05 -.841E+01 0.220E+02 0.190E+03 0.901E+01 -.275E+02 -.195E+03 -.570E+00 0.544E+01 0.476E+01 -.213E-03 0.172E-03 -.604E-03 0.252E+02 -.559E+02 0.250E+02 -.282E+02 0.631E+02 -.258E+02 0.296E+01 -.715E+01 0.884E+00 -.388E-04 0.871E-05 0.886E-05 -.841E+01 0.220E+02 0.190E+03 0.901E+01 -.275E+02 -.195E+03 -.570E+00 0.544E+01 0.476E+01 -.213E-03 0.172E-03 -.604E-03 -.670E+02 -.219E+02 0.760E+02 0.741E+02 0.236E+02 -.793E+02 -.709E+01 -.172E+01 0.327E+01 0.253E-04 -.426E-03 -.148E-03 0.150E+01 -.272E+01 0.163E+03 -.492E+01 0.328E+01 -.167E+03 0.344E+01 -.554E+00 0.473E+01 -.120E-03 0.253E-04 -.232E-03 -.670E+02 -.219E+02 0.760E+02 0.741E+02 0.236E+02 -.793E+02 -.709E+01 -.172E+01 0.327E+01 0.253E-04 -.426E-03 -.148E-03 0.150E+01 -.272E+01 0.163E+03 -.492E+01 0.328E+01 -.167E+03 0.344E+01 -.554E+00 0.473E+01 -.120E-03 0.253E-04 -.232E-03 0.296E+02 0.251E+02 0.824E+02 -.318E+02 -.289E+02 -.862E+02 0.215E+01 0.372E+01 0.381E+01 0.160E-03 -.295E-03 -.527E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 0.447E-04 0.649E-04 0.337E-04 0.296E+02 0.251E+02 0.824E+02 -.318E+02 -.289E+02 -.862E+02 0.215E+01 0.372E+01 0.381E+01 0.160E-03 -.295E-03 -.527E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 0.447E-04 0.649E-04 0.337E-04 0.266E+01 -.218E+02 -.400E+02 -.383E+01 0.262E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.378E-04 0.161E-04 0.145E-03 0.157E+02 0.626E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.279E+00 0.720E+01 0.243E+01 0.171E-03 0.192E-03 -.441E-04 0.266E+01 -.218E+02 -.400E+02 -.383E+01 0.262E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.378E-04 0.161E-04 0.145E-03 0.157E+02 0.626E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.279E+00 0.720E+01 0.243E+01 0.171E-03 0.192E-03 -.441E-04 -.501E+02 0.124E+02 -.104E+03 0.564E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 0.851E-05 0.603E-04 0.181E-03 -.512E+02 -.200E+02 -.149E+03 0.576E+02 0.224E+02 0.145E+03 -.632E+01 -.245E+01 0.316E+01 -.277E-03 -.152E-03 0.322E-03 -.501E+02 0.124E+02 -.104E+03 0.564E+02 -.163E+02 0.103E+03 -.632E+01 0.386E+01 0.133E+01 0.851E-05 0.603E-04 0.181E-03 -.512E+02 -.200E+02 -.149E+03 0.576E+02 0.224E+02 0.145E+03 -.632E+01 -.245E+01 0.316E+01 -.277E-03 -.152E-03 0.322E-03 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.458E-03 -.330E-04 0.194E-03 0.511E+02 -.162E+02 -.144E+03 -.575E+02 0.185E+02 0.141E+03 0.642E+01 -.225E+01 0.331E+01 0.338E-03 0.650E-03 0.883E-03 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.458E-03 -.330E-04 0.194E-03 0.511E+02 -.162E+02 -.144E+03 -.575E+02 0.185E+02 0.141E+03 0.642E+01 -.225E+01 0.331E+01 0.338E-03 0.650E-03 0.883E-03 -.342E+01 -.131E+02 -.495E+02 0.451E+01 0.169E+02 0.443E+02 -.111E+01 -.377E+01 0.514E+01 -.178E-03 0.692E-05 -.188E-03 -.133E+02 0.673E+02 -.155E+03 0.134E+02 -.749E+02 0.153E+03 -.133E+00 0.760E+01 0.194E+01 0.131E-03 -.109E-03 0.647E-03 -.342E+01 -.131E+02 -.495E+02 0.451E+01 0.169E+02 0.443E+02 -.111E+01 -.377E+01 0.514E+01 -.178E-03 0.692E-05 -.188E-03 -.133E+02 0.673E+02 -.155E+03 0.134E+02 -.749E+02 0.153E+03 -.133E+00 0.760E+01 0.194E+01 0.131E-03 -.109E-03 0.647E-03 0.654E+02 -.480E+02 -.210E+03 -.720E+02 0.528E+02 0.213E+03 0.661E+01 -.475E+01 -.220E+01 0.388E-03 0.940E-04 0.583E-03 0.378E+02 0.112E+02 -.552E+01 -.445E+02 -.128E+02 0.156E+01 0.666E+01 0.166E+01 0.390E+01 0.229E-04 -.162E-03 0.198E-03 0.654E+02 -.480E+02 -.210E+03 -.720E+02 0.528E+02 0.213E+03 0.661E+01 -.475E+01 -.220E+01 0.388E-03 0.940E-04 0.583E-03 0.378E+02 0.112E+02 -.552E+01 -.445E+02 -.128E+02 0.156E+01 0.666E+01 0.166E+01 0.390E+01 0.229E-04 -.162E-03 0.198E-03 -.153E+02 0.535E+02 -.245E+03 0.168E+02 -.592E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.407E-03 0.196E-03 0.607E-03 -.331E+02 0.221E+02 -.555E+01 0.394E+02 -.248E+02 0.161E+01 -.633E+01 0.269E+01 0.390E+01 -.275E-04 -.247E-03 0.363E-03 -.153E+02 0.535E+02 -.245E+03 0.168E+02 -.592E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.407E-03 0.196E-03 0.607E-03 -.331E+02 0.221E+02 -.555E+01 0.394E+02 -.248E+02 0.161E+01 -.633E+01 0.269E+01 0.390E+01 -.275E-04 -.247E-03 0.363E-03 ----------------------------------------------------------------------------------------------- -.258E+01 0.453E+02 0.147E+03 -.355E-12 0.348E-12 -.214E-11 0.257E+01 -.453E+02 -.147E+03 0.105E-01 0.305E-01 -.173E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26307 -0.10501 15.12715 0.042163 -0.004297 -0.017819 3.34217 4.84528 15.12715 0.042163 -0.004297 -0.017819 6.97848 9.12680 21.22770 -0.003471 0.014210 -0.008108 3.37325 4.17650 21.22770 -0.003471 0.014210 -0.008108 3.26121 8.19618 19.01475 0.026605 -0.009925 -0.001089 3.79597 1.50576 12.62361 -0.017193 0.021139 0.010864 6.86644 3.24588 19.01475 0.026605 -0.009925 -0.001089 0.19074 6.45606 12.62361 -0.017193 0.021139 0.010864 0.89905 2.45881 18.77918 -0.003393 -0.000596 -0.004239 6.29309 7.38026 12.29772 0.034703 -0.005277 0.018784 4.50429 7.40910 18.77918 -0.003393 -0.000596 -0.004239 2.68786 2.42997 12.29772 0.034703 -0.005277 0.018784 3.36490 8.74973 20.48222 -0.019777 0.006731 0.002055 3.89132 0.34163 11.77916 0.001055 -0.022674 -0.047022 6.97013 3.79944 20.48222 -0.019777 0.006731 0.002055 0.28609 5.29193 11.77916 0.001055 -0.022674 -0.047022 3.11110 9.33751 18.14128 -0.007573 0.008007 -0.020944 3.55203 0.99288 14.09614 0.002936 0.017625 0.022318 6.71633 4.38722 18.14128 -0.007573 0.008007 -0.020944 -0.05321 5.94317 14.09614 0.002936 0.017625 0.022318 2.10149 7.27450 18.98117 -0.003055 0.021101 -0.018084 5.09084 2.28460 12.69393 -0.017956 0.011706 0.001379 5.70672 2.32420 18.98117 -0.003055 0.021101 -0.018084 1.48560 7.23489 12.69393 -0.017956 0.011706 0.001379 1.10483 0.61410 16.55554 0.010852 -0.013663 0.009844 5.40774 8.78340 14.20658 0.012218 -0.021342 -0.016237 4.71006 5.56440 16.55554 0.010852 -0.013663 0.009844 1.80250 3.83310 14.20658 0.012218 -0.021342 -0.016237 1.83597 5.23121 16.62869 -0.008122 -0.035699 0.006425 4.86576 4.59973 13.88444 -0.003640 -0.005107 0.011174 5.44120 0.28092 16.62869 -0.008122 -0.035699 0.006425 1.26052 9.55003 13.88444 -0.003640 -0.005107 0.011174 0.52028 7.70734 15.87213 -0.002613 0.008087 -0.000071 6.70566 1.90228 14.61614 0.000399 -0.003062 0.016087 4.12551 2.75704 15.87213 -0.002613 0.008087 -0.000071 3.10042 6.85257 14.61614 0.000399 -0.003062 0.016087 1.29147 0.57972 20.64824 0.020324 0.009303 0.020492 1.28993 7.88584 22.00257 -0.023067 0.001604 -0.003303 4.89671 5.53001 20.64824 0.020324 0.009303 0.020492 4.89516 2.93554 22.00257 -0.023067 0.001604 -0.003303 1.80785 5.50330 20.78982 -0.011697 -0.003150 0.005427 1.85555 2.92226 21.98508 0.005524 0.004341 0.006806 5.41309 0.55300 20.78982 -0.011697 -0.003150 0.005427 5.46079 7.87255 21.98508 0.005524 0.004341 0.006806 3.47577 5.11032 23.15505 -0.026183 0.001504 -0.003365 3.31564 3.34612 19.41209 0.019907 0.006372 0.021772 7.08101 0.16002 23.15505 -0.026183 0.001504 -0.003365 6.92087 8.29642 19.41209 0.019907 0.006372 0.021772 0.90935 1.34856 17.16337 0.009030 0.005321 0.015880 5.73638 8.24969 13.36920 -0.003918 0.020578 0.011955 4.51458 6.29886 17.16337 0.009030 0.005321 0.015880 2.13115 3.29940 13.36920 -0.003918 0.020578 0.011955 1.82701 0.10141 16.96566 0.000067 -0.006171 -0.003462 4.71237 9.42808 13.91399 0.005655 0.015796 -0.004981 5.43224 5.05171 16.96566 0.000067 -0.006171 -0.003462 1.10713 4.47779 13.91399 0.005655 0.015796 -0.004981 1.10076 4.63795 16.38826 0.020267 -0.008732 -0.018483 5.71665 5.12837 13.91772 -0.009822 -0.020179 -0.010434 4.70599 9.58824 16.38826 0.020267 -0.008732 -0.018483 2.11142 0.17807 13.91772 -0.009822 -0.020179 -0.010434 1.44272 6.13342 16.50648 0.011819 0.002623 0.002276 4.95904 3.84060 13.23567 0.018600 0.016052 0.008902 5.04795 1.18312 16.50648 0.011819 0.002623 0.002276 1.35381 8.79089 13.23567 0.018600 0.016052 0.008902 1.39460 7.91438 15.46579 0.002841 0.006310 0.001131 6.09927 2.01108 13.77992 0.003126 -0.003068 -0.003133 4.99984 2.96408 15.46579 0.002841 0.006310 0.001131 2.49403 6.96137 13.77992 0.003126 -0.003068 -0.003133 0.16031 7.03012 15.16115 -0.009176 -0.007848 0.010976 0.33049 2.37880 14.40940 -0.011654 -0.001484 0.002843 3.76555 2.07983 15.16115 -0.009176 -0.007848 0.010976 3.93573 7.32910 14.40940 -0.011654 -0.001484 0.002843 1.13929 1.18039 19.85695 -0.015165 -0.010919 -0.011839 1.26139 6.94774 21.67294 -0.005153 -0.010509 0.007726 4.74452 6.13068 19.85695 -0.015165 -0.010919 -0.011839 4.86662 1.99744 21.67294 -0.005153 -0.010509 0.007726 2.12534 0.06909 20.45909 -0.024230 -0.011600 -0.012384 2.13114 8.20317 21.56848 0.001819 0.015305 0.006543 5.73058 5.01939 20.45909 -0.024230 -0.011600 -0.012384 5.73637 3.25287 21.56848 0.001819 0.015305 0.006543 0.99718 4.96333 20.56560 -0.015095 -0.002719 -0.015022 1.01408 3.21003 21.53777 0.012301 0.007151 0.024283 4.60241 0.01304 20.56560 -0.015095 -0.002719 -0.015022 4.61932 8.16032 21.53777 0.012301 0.007151 0.024283 1.97397 6.10475 19.97912 -0.005843 -0.000617 -0.000726 1.86932 1.96774 21.72716 -0.008857 -0.034108 -0.013672 5.57920 1.15445 19.97912 -0.005843 -0.000617 -0.000726 5.47456 6.91803 21.72716 -0.008857 -0.034108 -0.013672 2.70673 5.63927 23.42914 0.017478 0.010193 0.003183 2.48756 3.12924 18.92139 -0.014180 0.005595 -0.025029 6.31196 0.68897 23.42914 0.017478 0.010193 0.003183 6.09280 8.07954 18.92139 -0.014180 0.005595 -0.025029 0.02220 -0.49827 23.85486 -0.006950 -0.003970 0.017138 0.49555 7.95485 18.92102 -0.001906 0.010066 -0.006822 3.62743 4.45203 23.85486 -0.006950 -0.003970 0.017138 4.10078 3.00456 18.92102 -0.001906 0.010066 -0.006822 ----------------------------------------------------------------------------------- total drift: 0.000489 -0.004967 0.001231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7559653255 eV energy without entropy= -504.7559653180 energy(sigma->0) = -504.75596532 d Force = 0.4234095E-04[ 0.503E-05, 0.796E-04] d Energy = 0.4311666E-04-0.776E-06 d Force = 0.5262209E+00[ 0.526E+00, 0.526E+00] d Ewald = 0.5262209E+00-0.432E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6592207E-03 (-0.1178094E-01) number of electron 319.9999996 magnetization augmentation part 24.2934992 magnetization free energy = -0.499440027757E+03 energy without entropy= -0.499440027748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2230358E-03 (-0.2568955E-03) number of electron 319.9999996 magnetization augmentation part 24.2940903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 1.0547 free energy = -0.499440250793E+03 energy without entropy= -0.499440250785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2212330E-04 (-0.4842549E-05) number of electron 319.9999996 magnetization augmentation part 24.2938762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 1.0298 1.9997 free energy = -0.499440228669E+03 energy without entropy= -0.499440228662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2657525E-05 (-0.4168778E-05) number of electron 319.9999996 magnetization augmentation part 24.2938762 magnetization free energy = -0.499440226012E+03 energy without entropy= -0.499440226005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6489 2 -41.6489 3 -44.6073 4 -44.6073 5-100.1099 6 -96.0122 7-100.1099 8 -96.0122 9 -79.8806 10 -75.6740 11 -79.8806 12 -75.6740 13 -80.2081 14 -75.2785 15 -80.2081 16 -75.2785 17 -79.4423 18 -76.1565 19 -79.4423 20 -76.1565 21 -79.7916 22 -75.9182 23 -79.7916 24 -75.9182 25 -78.5663 26 -77.0825 27 -78.5663 28 -77.0825 29 -78.3735 30 -76.6573 31 -78.3735 32 -76.6573 33 -77.5271 34 -77.2559 35 -77.5271 36 -77.2559 37 -80.7573 38 -80.7612 39 -80.7573 40 -80.7612 41 -80.7155 42 -80.5707 43 -80.7155 44 -80.5707 45 -81.6585 46 -79.9091 47 -81.6585 48 -79.9091 49 -42.4959 50 -39.3731 51 -42.4959 52 -39.3731 53 -42.3665 54 -40.5035 55 -42.3665 56 -40.5035 57 -42.3035 58 -39.8437 59 -42.3035 60 -39.8437 61 -41.7353 62 -39.7551 63 -41.7353 64 -39.7551 65 -41.3481 66 -39.7119 67 -41.3481 68 -39.7119 69 -39.9690 70 -40.9660 71 -39.9690 72 -40.9660 73 -43.7901 74 -44.2015 75 -43.7901 76 -44.2015 77 -44.1338 78 -44.1543 79 -44.1338 80 -44.1543 81 -44.0551 82 -44.0643 83 -44.0551 84 -44.0643 85 -43.4464 86 -44.1006 87 -43.4464 88 -44.1006 89 -45.5195 90 -43.2880 91 -45.5195 92 -43.2880 93 -45.4758 94 -43.2623 95 -45.4758 96 -43.2623 E-fermi : -1.7149 XC(G=0): -4.2419 alpha+bet : -3.1374 Fermi energy: -1.7148779078 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5610 2.00000 2 -28.5433 2.00000 3 -26.3687 2.00000 4 -26.3591 2.00000 5 -25.7378 2.00000 6 -25.6458 2.00000 7 -25.5294 2.00000 8 -25.4522 2.00000 9 -25.4376 2.00000 10 -25.2067 2.00000 11 -25.0806 2.00000 12 -25.0348 2.00000 13 -24.6454 2.00000 14 -24.6349 2.00000 15 -24.4179 2.00000 16 -24.4167 2.00000 17 -24.3947 2.00000 18 -24.3937 2.00000 19 -24.3464 2.00000 20 -24.3398 2.00000 21 -24.1722 2.00000 22 -24.0672 2.00000 23 -23.3260 2.00000 24 -23.3046 2.00000 25 -23.1055 2.00000 26 -23.1050 2.00000 27 -22.1379 2.00000 28 -22.1372 2.00000 29 -21.8063 2.00000 30 -21.7981 2.00000 31 -21.6074 2.00000 32 -21.5271 2.00000 33 -21.3052 2.00000 34 -21.1926 2.00000 35 -20.3556 2.00000 36 -20.2942 2.00000 37 -20.2650 2.00000 38 -20.2332 2.00000 39 -20.0861 2.00000 40 -20.0141 2.00000 41 -14.8743 2.00000 42 -14.4793 2.00000 43 -14.2198 2.00000 44 -14.1960 2.00000 45 -13.8841 2.00000 46 -13.7505 2.00000 47 -13.4944 2.00000 48 -13.1522 2.00000 49 -12.9808 2.00000 50 -12.8887 2.00000 51 -12.8774 2.00000 52 -12.8282 2.00000 53 -12.6078 2.00000 54 -12.5867 2.00000 55 -12.0905 2.00000 56 -11.8661 2.00000 57 -11.7848 2.00000 58 -11.6380 2.00000 59 -11.5845 2.00000 60 -11.3416 2.00000 61 -11.2970 2.00000 62 -11.2406 2.00000 63 -11.0042 2.00000 64 -10.8180 2.00000 65 -10.8014 2.00000 66 -10.7585 2.00000 67 -10.6799 2.00000 68 -10.6794 2.00000 69 -10.6123 2.00000 70 -10.4904 2.00000 71 -10.4390 2.00000 72 -10.2442 2.00000 73 -10.1688 2.00000 74 -10.0539 2.00000 75 -10.0354 2.00000 76 -10.0202 2.00000 77 -9.9681 2.00000 78 -9.7687 2.00000 79 -9.7673 2.00000 80 -9.7586 2.00000 81 -9.7228 2.00000 82 -9.6136 2.00000 83 -9.6135 2.00000 84 -9.4783 2.00000 85 -9.1675 2.00000 86 -8.8962 2.00000 87 -8.7190 2.00000 88 -8.7138 2.00000 89 -8.5207 2.00000 90 -8.5044 2.00000 91 -8.5036 2.00000 92 -8.3728 2.00000 93 -8.3723 2.00000 94 -8.3471 2.00000 95 -8.2197 2.00000 96 -8.1393 2.00000 97 -8.0945 2.00000 98 -8.0500 2.00000 99 -7.9933 2.00000 100 -7.9888 2.00000 101 -7.9220 2.00000 102 -7.9184 2.00000 103 -7.9111 2.00000 104 -7.8567 2.00000 105 -7.8346 2.00000 106 -7.7889 2.00000 107 -7.7673 2.00000 108 -7.7523 2.00000 109 -7.7403 2.00000 110 -7.5363 2.00000 111 -7.5147 2.00000 112 -7.4648 2.00000 113 -7.4565 2.00000 114 -7.3102 2.00000 115 -7.1162 2.00000 116 -6.9255 2.00000 117 -6.7979 2.00000 118 -6.7566 2.00000 119 -6.7548 2.00000 120 -6.7168 2.00000 121 -6.6980 2.00000 122 -6.6929 2.00000 123 -6.4727 2.00000 124 -6.4564 2.00000 125 -6.3534 2.00000 126 -6.3260 2.00000 127 -6.2575 2.00000 128 -6.2487 2.00000 129 -6.2075 2.00000 130 -6.0560 2.00000 131 -6.0354 2.00000 132 -6.0010 2.00000 133 -5.3983 2.00000 134 -5.3046 2.00000 135 -5.3046 2.00000 136 -5.2018 2.00000 137 -4.9980 2.00000 138 -4.9388 2.00000 139 -4.8162 2.00000 140 -4.7379 2.00000 141 -4.4864 2.00000 142 -4.4764 2.00000 143 -4.4058 2.00000 144 -4.2619 2.00000 145 -4.2573 2.00000 146 -4.1336 2.00000 147 -3.9120 2.00000 148 -3.8834 2.00000 149 -3.7958 2.00000 150 -3.7779 2.00000 151 -3.6847 2.00000 152 -3.6583 2.00000 153 -3.5614 2.00000 154 -3.4188 2.00000 155 -2.4404 2.00000 156 -2.3811 2.00000 157 -2.2279 2.00000 158 -2.1270 2.00000 159 -1.9309 2.00000 160 -1.9069 2.00000 161 -1.5271 0.00000 162 -0.3281 0.00000 163 -0.0206 0.00000 164 0.3517 0.00000 165 1.0581 0.00000 166 1.2258 0.00000 167 1.4553 0.00000 168 1.8353 0.00000 169 1.9320 0.00000 170 1.9688 0.00000 171 1.9778 0.00000 172 2.1899 0.00000 173 2.4366 0.00000 174 2.5118 0.00000 175 2.6669 0.00000 176 2.7476 0.00000 177 2.8309 0.00000 178 2.9394 0.00000 179 2.9601 0.00000 180 2.9696 0.00000 181 2.9982 0.00000 182 3.1507 0.00000 183 3.1524 0.00000 184 3.2526 0.00000 185 3.3223 0.00000 186 3.4814 0.00000 187 3.5636 0.00000 188 3.7354 0.00000 189 3.7458 0.00000 190 3.7547 0.00000 191 3.7940 0.00000 192 3.9282 0.00000 193 4.1169 0.00000 194 4.1172 0.00000 195 4.1476 0.00000 196 4.2072 0.00000 197 4.2962 0.00000 198 4.4516 0.00000 199 4.4922 0.00000 200 4.6325 0.00000 201 4.7033 0.00000 202 4.8753 0.00000 203 4.9551 0.00000 204 5.0080 0.00000 205 5.1877 0.00000 206 5.2217 0.00000 207 5.2735 0.00000 208 5.2950 0.00000 209 5.3200 0.00000 210 5.3473 0.00000 211 5.4528 0.00000 212 5.4888 0.00000 213 5.5418 0.00000 214 5.5830 0.00000 215 5.6429 0.00000 216 5.6637 0.00000 217 5.7345 0.00000 218 5.7857 0.00000 219 5.7964 0.00000 220 5.8724 0.00000 221 5.8961 0.00000 222 5.9476 0.00000 223 5.9651 0.00000 224 6.0624 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5544 2.00000 2 -28.5455 2.00000 3 -26.3659 2.00000 4 -26.3611 2.00000 5 -25.7197 2.00000 6 -25.6754 2.00000 7 -25.5076 2.00000 8 -25.4706 2.00000 9 -25.3914 2.00000 10 -25.2764 2.00000 11 -25.0737 2.00000 12 -25.0521 2.00000 13 -24.7011 2.00000 14 -24.6870 2.00000 15 -24.4630 2.00000 16 -24.4485 2.00000 17 -24.4104 2.00000 18 -24.3993 2.00000 19 -24.2363 2.00000 20 -24.2009 2.00000 21 -24.1508 2.00000 22 -24.0700 2.00000 23 -23.3212 2.00000 24 -23.3104 2.00000 25 -23.1060 2.00000 26 -23.1058 2.00000 27 -22.1344 2.00000 28 -22.1337 2.00000 29 -21.8368 2.00000 30 -21.8360 2.00000 31 -21.5619 2.00000 32 -21.5213 2.00000 33 -21.2674 2.00000 34 -21.2145 2.00000 35 -20.3368 2.00000 36 -20.3013 2.00000 37 -20.2695 2.00000 38 -20.2583 2.00000 39 -20.0624 2.00000 40 -20.0265 2.00000 41 -14.8542 2.00000 42 -14.6806 2.00000 43 -14.2143 2.00000 44 -14.2019 2.00000 45 -13.8860 2.00000 46 -13.8038 2.00000 47 -13.3501 2.00000 48 -13.3074 2.00000 49 -13.1200 2.00000 50 -13.0412 2.00000 51 -12.7979 2.00000 52 -12.7719 2.00000 53 -12.5835 2.00000 54 -12.5198 2.00000 55 -11.9988 2.00000 56 -11.9389 2.00000 57 -11.6007 2.00000 58 -11.5195 2.00000 59 -11.4991 2.00000 60 -11.2993 2.00000 61 -11.2513 2.00000 62 -11.2379 2.00000 63 -10.9694 2.00000 64 -10.8385 2.00000 65 -10.8195 2.00000 66 -10.7642 2.00000 67 -10.7104 2.00000 68 -10.6520 2.00000 69 -10.5999 2.00000 70 -10.5123 2.00000 71 -10.3119 2.00000 72 -10.2385 2.00000 73 -10.1139 2.00000 74 -10.0717 2.00000 75 -10.0366 2.00000 76 -9.9908 2.00000 77 -9.9771 2.00000 78 -9.9574 2.00000 79 -9.7608 2.00000 80 -9.7433 2.00000 81 -9.6973 2.00000 82 -9.5955 2.00000 83 -9.5569 2.00000 84 -9.4546 2.00000 85 -9.1134 2.00000 86 -8.8890 2.00000 87 -8.8163 2.00000 88 -8.7384 2.00000 89 -8.5843 2.00000 90 -8.5613 2.00000 91 -8.4064 2.00000 92 -8.3821 2.00000 93 -8.3417 2.00000 94 -8.3017 2.00000 95 -8.2250 2.00000 96 -8.1329 2.00000 97 -8.0927 2.00000 98 -8.0795 2.00000 99 -8.0567 2.00000 100 -8.0427 2.00000 101 -8.0247 2.00000 102 -7.9880 2.00000 103 -7.9469 2.00000 104 -7.8393 2.00000 105 -7.8320 2.00000 106 -7.7833 2.00000 107 -7.7229 2.00000 108 -7.7205 2.00000 109 -7.6696 2.00000 110 -7.5145 2.00000 111 -7.4991 2.00000 112 -7.4889 2.00000 113 -7.4533 2.00000 114 -7.4470 2.00000 115 -7.0629 2.00000 116 -7.0199 2.00000 117 -6.8225 2.00000 118 -6.8073 2.00000 119 -6.7400 2.00000 120 -6.7243 2.00000 121 -6.6626 2.00000 122 -6.6072 2.00000 123 -6.4224 2.00000 124 -6.3944 2.00000 125 -6.3484 2.00000 126 -6.3455 2.00000 127 -6.2805 2.00000 128 -6.2317 2.00000 129 -6.2073 2.00000 130 -6.1650 2.00000 131 -6.1173 2.00000 132 -6.0883 2.00000 133 -5.3812 2.00000 134 -5.3408 2.00000 135 -5.3002 2.00000 136 -5.2173 2.00000 137 -4.9764 2.00000 138 -4.9406 2.00000 139 -4.8026 2.00000 140 -4.7692 2.00000 141 -4.4875 2.00000 142 -4.4754 2.00000 143 -4.3526 2.00000 144 -4.2943 2.00000 145 -4.2598 2.00000 146 -4.2100 2.00000 147 -3.9269 2.00000 148 -3.9200 2.00000 149 -3.7627 2.00000 150 -3.7520 2.00000 151 -3.6841 2.00000 152 -3.6813 2.00000 153 -3.5151 2.00000 154 -3.4445 2.00000 155 -2.4114 2.00000 156 -2.3836 2.00000 157 -2.1992 2.00000 158 -2.1493 2.00000 159 -1.9319 2.00000 160 -1.9207 2.00000 161 -1.1764 0.00000 162 -0.4552 0.00000 163 0.3225 0.00000 164 0.3723 0.00000 165 0.7813 0.00000 166 1.1189 0.00000 167 1.5496 0.00000 168 1.5718 0.00000 169 1.7403 0.00000 170 1.8509 0.00000 171 2.1758 0.00000 172 2.3240 0.00000 173 2.4351 0.00000 174 2.4602 0.00000 175 2.5807 0.00000 176 2.7063 0.00000 177 2.7502 0.00000 178 2.9053 0.00000 179 3.0260 0.00000 180 3.0691 0.00000 181 3.1247 0.00000 182 3.1381 0.00000 183 3.2699 0.00000 184 3.3345 0.00000 185 3.3547 0.00000 186 3.4750 0.00000 187 3.5011 0.00000 188 3.7118 0.00000 189 3.7228 0.00000 190 3.8334 0.00000 191 3.8819 0.00000 192 4.0466 0.00000 193 4.1402 0.00000 194 4.1963 0.00000 195 4.2604 0.00000 196 4.3549 0.00000 197 4.4856 0.00000 198 4.5137 0.00000 199 4.5997 0.00000 200 4.6301 0.00000 201 4.7865 0.00000 202 4.8030 0.00000 203 4.8841 0.00000 204 4.9568 0.00000 205 4.9892 0.00000 206 5.1150 0.00000 207 5.1534 0.00000 208 5.1917 0.00000 209 5.3046 0.00000 210 5.4149 0.00000 211 5.4168 0.00000 212 5.5140 0.00000 213 5.5162 0.00000 214 5.5399 0.00000 215 5.6436 0.00000 216 5.6593 0.00000 217 5.7593 0.00000 218 5.7869 0.00000 219 5.8093 0.00000 220 5.8405 0.00000 221 5.9195 0.00000 222 5.9228 0.00000 223 6.0187 0.00000 224 6.0239 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5522 2.00000 2 -28.5522 2.00000 3 -26.3638 2.00000 4 -26.3638 2.00000 5 -25.6863 2.00000 6 -25.6863 2.00000 7 -25.5506 2.00000 8 -25.5506 2.00000 9 -25.2363 2.00000 10 -25.2363 2.00000 11 -25.0949 2.00000 12 -25.0949 2.00000 13 -24.6380 2.00000 14 -24.6380 2.00000 15 -24.4063 2.00000 16 -24.4063 2.00000 17 -24.4049 2.00000 18 -24.4049 2.00000 19 -24.3441 2.00000 20 -24.3441 2.00000 21 -24.1150 2.00000 22 -24.1150 2.00000 23 -23.3156 2.00000 24 -23.3156 2.00000 25 -23.1054 2.00000 26 -23.1054 2.00000 27 -22.1376 2.00000 28 -22.1376 2.00000 29 -21.8037 2.00000 30 -21.8037 2.00000 31 -21.5648 2.00000 32 -21.5648 2.00000 33 -21.2532 2.00000 34 -21.2532 2.00000 35 -20.3211 2.00000 36 -20.3211 2.00000 37 -20.2479 2.00000 38 -20.2479 2.00000 39 -20.0514 2.00000 40 -20.0514 2.00000 41 -14.7284 2.00000 42 -14.7284 2.00000 43 -14.2086 2.00000 44 -14.2086 2.00000 45 -13.6467 2.00000 46 -13.6467 2.00000 47 -13.4554 2.00000 48 -13.4554 2.00000 49 -12.9267 2.00000 50 -12.9267 2.00000 51 -12.8667 2.00000 52 -12.8667 2.00000 53 -12.6354 2.00000 54 -12.6354 2.00000 55 -11.9324 2.00000 56 -11.9324 2.00000 57 -11.6427 2.00000 58 -11.6427 2.00000 59 -11.5033 2.00000 60 -11.5033 2.00000 61 -11.2857 2.00000 62 -11.2857 2.00000 63 -10.8936 2.00000 64 -10.8936 2.00000 65 -10.7730 2.00000 66 -10.7730 2.00000 67 -10.7348 2.00000 68 -10.7348 2.00000 69 -10.6003 2.00000 70 -10.6003 2.00000 71 -10.3062 2.00000 72 -10.3062 2.00000 73 -10.0938 2.00000 74 -10.0938 2.00000 75 -10.0141 2.00000 76 -10.0141 2.00000 77 -9.8525 2.00000 78 -9.8525 2.00000 79 -9.7333 2.00000 80 -9.7333 2.00000 81 -9.6953 2.00000 82 -9.6953 2.00000 83 -9.5714 2.00000 84 -9.5714 2.00000 85 -8.9822 2.00000 86 -8.9822 2.00000 87 -8.7201 2.00000 88 -8.7201 2.00000 89 -8.5272 2.00000 90 -8.5272 2.00000 91 -8.4641 2.00000 92 -8.4641 2.00000 93 -8.3524 2.00000 94 -8.3524 2.00000 95 -8.1666 2.00000 96 -8.1666 2.00000 97 -8.0710 2.00000 98 -8.0710 2.00000 99 -8.0382 2.00000 100 -8.0382 2.00000 101 -7.9549 2.00000 102 -7.9549 2.00000 103 -7.8655 2.00000 104 -7.8655 2.00000 105 -7.7747 2.00000 106 -7.7747 2.00000 107 -7.7455 2.00000 108 -7.7455 2.00000 109 -7.5527 2.00000 110 -7.5527 2.00000 111 -7.4898 2.00000 112 -7.4898 2.00000 113 -7.4423 2.00000 114 -7.4423 2.00000 115 -7.0710 2.00000 116 -7.0710 2.00000 117 -6.8534 2.00000 118 -6.8534 2.00000 119 -6.7250 2.00000 120 -6.7250 2.00000 121 -6.6626 2.00000 122 -6.6626 2.00000 123 -6.4193 2.00000 124 -6.4193 2.00000 125 -6.3292 2.00000 126 -6.3292 2.00000 127 -6.2354 2.00000 128 -6.2354 2.00000 129 -6.1437 2.00000 130 -6.1437 2.00000 131 -6.0359 2.00000 132 -6.0359 2.00000 133 -5.3292 2.00000 134 -5.3292 2.00000 135 -5.2418 2.00000 136 -5.2418 2.00000 137 -4.9833 2.00000 138 -4.9833 2.00000 139 -4.7739 2.00000 140 -4.7739 2.00000 141 -4.4685 2.00000 142 -4.4685 2.00000 143 -4.3085 2.00000 144 -4.3085 2.00000 145 -4.2430 2.00000 146 -4.2430 2.00000 147 -3.9155 2.00000 148 -3.9155 2.00000 149 -3.7552 2.00000 150 -3.7552 2.00000 151 -3.7011 2.00000 152 -3.7011 2.00000 153 -3.4824 2.00000 154 -3.4824 2.00000 155 -2.4025 2.00000 156 -2.4025 2.00000 157 -2.1770 2.00000 158 -2.1770 2.00000 159 -1.9248 2.00000 160 -1.9248 2.00000 161 -1.1077 0.00000 162 -1.1077 0.00000 163 0.3949 0.00000 164 0.3949 0.00000 165 1.2182 0.00000 166 1.2182 0.00000 167 1.5748 0.00000 168 1.5748 0.00000 169 1.8636 0.00000 170 1.8636 0.00000 171 2.1160 0.00000 172 2.1160 0.00000 173 2.4357 0.00000 174 2.4357 0.00000 175 2.6298 0.00000 176 2.6298 0.00000 177 2.8868 0.00000 178 2.8868 0.00000 179 3.0139 0.00000 180 3.0139 0.00000 181 3.0871 0.00000 182 3.0871 0.00000 183 3.2194 0.00000 184 3.2194 0.00000 185 3.3787 0.00000 186 3.3787 0.00000 187 3.5784 0.00000 188 3.5784 0.00000 189 3.7568 0.00000 190 3.7568 0.00000 191 3.9268 0.00000 192 3.9268 0.00000 193 4.2718 0.00000 194 4.2718 0.00000 195 4.4102 0.00000 196 4.4102 0.00000 197 4.4950 0.00000 198 4.4950 0.00000 199 4.5908 0.00000 200 4.5908 0.00000 201 4.7607 0.00000 202 4.7607 0.00000 203 4.9541 0.00000 204 4.9541 0.00000 205 4.9915 0.00000 206 4.9915 0.00000 207 5.1580 0.00000 208 5.1580 0.00000 209 5.1725 0.00000 210 5.1725 0.00000 211 5.4096 0.00000 212 5.4096 0.00000 213 5.5406 0.00000 214 5.5406 0.00000 215 5.5947 0.00000 216 5.5947 0.00000 217 5.6706 0.00000 218 5.6706 0.00000 219 5.8020 0.00000 220 5.8020 0.00000 221 5.8966 0.00000 222 5.8966 0.00000 223 5.9395 0.00000 224 5.9395 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5501 2.00000 2 -28.5498 2.00000 3 -26.3647 2.00000 4 -26.3621 2.00000 5 -25.6803 2.00000 6 -25.6689 2.00000 7 -25.5742 2.00000 8 -25.5659 2.00000 9 -25.2321 2.00000 10 -25.2160 2.00000 11 -25.1158 2.00000 12 -25.1082 2.00000 13 -24.7043 2.00000 14 -24.7029 2.00000 15 -24.4590 2.00000 16 -24.4475 2.00000 17 -24.4053 2.00000 18 -24.4044 2.00000 19 -24.2234 2.00000 20 -24.2197 2.00000 21 -24.1043 2.00000 22 -24.1023 2.00000 23 -23.3222 2.00000 24 -23.3090 2.00000 25 -23.1073 2.00000 26 -23.1052 2.00000 27 -22.1362 2.00000 28 -22.1321 2.00000 29 -21.8455 2.00000 30 -21.8330 2.00000 31 -21.5485 2.00000 32 -21.5205 2.00000 33 -21.2715 2.00000 34 -21.2189 2.00000 35 -20.3374 2.00000 36 -20.3038 2.00000 37 -20.2649 2.00000 38 -20.2601 2.00000 39 -20.0676 2.00000 40 -20.0208 2.00000 41 -14.8155 2.00000 42 -14.7521 2.00000 43 -14.2184 2.00000 44 -14.1992 2.00000 45 -13.7711 2.00000 46 -13.7357 2.00000 47 -13.4388 2.00000 48 -13.3843 2.00000 49 -13.1167 2.00000 50 -13.0750 2.00000 51 -12.8301 2.00000 52 -12.7515 2.00000 53 -12.5693 2.00000 54 -12.5569 2.00000 55 -11.8771 2.00000 56 -11.7910 2.00000 57 -11.6874 2.00000 58 -11.6538 2.00000 59 -11.4590 2.00000 60 -11.3232 2.00000 61 -11.3122 2.00000 62 -11.1364 2.00000 63 -10.9809 2.00000 64 -10.8645 2.00000 65 -10.7956 2.00000 66 -10.7877 2.00000 67 -10.7267 2.00000 68 -10.6685 2.00000 69 -10.6290 2.00000 70 -10.4760 2.00000 71 -10.2543 2.00000 72 -10.2508 2.00000 73 -10.0913 2.00000 74 -10.0787 2.00000 75 -10.0357 2.00000 76 -9.9797 2.00000 77 -9.9679 2.00000 78 -9.9453 2.00000 79 -9.7266 2.00000 80 -9.6910 2.00000 81 -9.6888 2.00000 82 -9.6699 2.00000 83 -9.5512 2.00000 84 -9.5286 2.00000 85 -9.0560 2.00000 86 -9.0089 2.00000 87 -8.7828 2.00000 88 -8.7591 2.00000 89 -8.6307 2.00000 90 -8.5640 2.00000 91 -8.4140 2.00000 92 -8.3902 2.00000 93 -8.3146 2.00000 94 -8.3042 2.00000 95 -8.1907 2.00000 96 -8.1749 2.00000 97 -8.1294 2.00000 98 -8.1034 2.00000 99 -8.0406 2.00000 100 -8.0303 2.00000 101 -7.9881 2.00000 102 -7.9848 2.00000 103 -7.9028 2.00000 104 -7.8700 2.00000 105 -7.7971 2.00000 106 -7.7612 2.00000 107 -7.6789 2.00000 108 -7.6755 2.00000 109 -7.5725 2.00000 110 -7.5641 2.00000 111 -7.5434 2.00000 112 -7.4637 2.00000 113 -7.4471 2.00000 114 -7.4036 2.00000 115 -7.1621 2.00000 116 -7.0208 2.00000 117 -6.9595 2.00000 118 -6.7676 2.00000 119 -6.7453 2.00000 120 -6.6979 2.00000 121 -6.6511 2.00000 122 -6.6437 2.00000 123 -6.4393 2.00000 124 -6.4107 2.00000 125 -6.3768 2.00000 126 -6.2647 2.00000 127 -6.2637 2.00000 128 -6.2431 2.00000 129 -6.2077 2.00000 130 -6.1647 2.00000 131 -6.1008 2.00000 132 -6.0969 2.00000 133 -5.3990 2.00000 134 -5.3220 2.00000 135 -5.2997 2.00000 136 -5.1893 2.00000 137 -4.9918 2.00000 138 -4.9078 2.00000 139 -4.8095 2.00000 140 -4.8083 2.00000 141 -4.5209 2.00000 142 -4.4065 2.00000 143 -4.3644 2.00000 144 -4.3152 2.00000 145 -4.2398 2.00000 146 -4.2158 2.00000 147 -3.9276 2.00000 148 -3.9128 2.00000 149 -3.8099 2.00000 150 -3.7201 2.00000 151 -3.6946 2.00000 152 -3.6941 2.00000 153 -3.4940 2.00000 154 -3.4429 2.00000 155 -2.4199 2.00000 156 -2.3838 2.00000 157 -2.2086 2.00000 158 -2.1349 2.00000 159 -1.9336 2.00000 160 -1.9148 2.00000 161 -0.9116 0.00000 162 -0.7563 0.00000 163 0.1895 0.00000 164 0.3015 0.00000 165 0.8943 0.00000 166 1.0657 0.00000 167 1.5529 0.00000 168 1.6583 0.00000 169 2.0412 0.00000 170 2.0597 0.00000 171 2.0848 0.00000 172 2.2606 0.00000 173 2.4743 0.00000 174 2.5226 0.00000 175 2.6003 0.00000 176 2.6625 0.00000 177 2.8354 0.00000 178 2.8731 0.00000 179 2.9683 0.00000 180 3.1023 0.00000 181 3.1311 0.00000 182 3.1453 0.00000 183 3.2206 0.00000 184 3.2402 0.00000 185 3.3283 0.00000 186 3.3825 0.00000 187 3.6056 0.00000 188 3.6226 0.00000 189 3.6869 0.00000 190 3.7235 0.00000 191 3.8513 0.00000 192 3.8951 0.00000 193 4.1569 0.00000 194 4.1716 0.00000 195 4.3276 0.00000 196 4.3898 0.00000 197 4.4566 0.00000 198 4.4757 0.00000 199 4.6519 0.00000 200 4.6782 0.00000 201 4.7953 0.00000 202 4.8395 0.00000 203 4.8550 0.00000 204 4.9752 0.00000 205 4.9954 0.00000 206 5.0132 0.00000 207 5.0472 0.00000 208 5.2089 0.00000 209 5.2585 0.00000 210 5.3581 0.00000 211 5.3946 0.00000 212 5.4978 0.00000 213 5.5836 0.00000 214 5.6029 0.00000 215 5.6573 0.00000 216 5.6592 0.00000 217 5.6770 0.00000 218 5.7274 0.00000 219 5.7752 0.00000 220 5.8216 0.00000 221 5.8809 0.00000 222 5.8886 0.00000 223 5.9292 0.00000 224 6.0167 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.010 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.017 -0.044 0.013 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.003 0.006 0.012 -0.003 0.013 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.003 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289216 Edisp (eV): -5.31648 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78650.71173 78995.34745-85548.61493 -388.86396 358.60050 318.99840 Hartree 83402.93842 83723.46303-77772.96798 -199.44541 182.16507 187.02221 E(xc) -1470.62084 -1470.21383 -1473.91445 -0.91775 0.88718 0.87719 Local ************************158953.19863 553.60921 -509.23458 -480.44478 n-local -842.90894 -835.62823 -856.96875 -3.11167 0.69493 1.04122 augment 206.67952 209.10981 220.18064 2.20597 -2.04597 -1.56082 Kinetic 6061.49806 6083.84575 6269.43139 36.80939 -30.82203 -27.04099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70844 -6.42828 -5.81493 0.05640 -0.17982 0.02914 ------------------------------------------------------------------------------------- Total 3.07989 1.29818 -2.73174 0.34219 0.06528 -1.07844 in kB 2.65857 1.12060 -2.35804 0.29538 0.05635 -0.93091 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E+01 0.283E+01 0.144E+03 -.312E+01 -.224E+01 -.146E+03 -.502E+00 -.621E+00 0.152E+01 0.189E-04 -.497E-04 -.106E-02 0.367E+01 0.283E+01 0.144E+03 -.312E+01 -.224E+01 -.146E+03 -.502E+00 -.621E+00 0.152E+01 0.189E-04 -.497E-04 -.106E-02 -.466E+00 0.908E+00 -.278E+03 0.206E+00 -.149E+01 0.277E+03 0.258E+00 0.606E+00 0.106E+01 0.454E-03 0.553E-05 0.449E-04 -.466E+00 0.908E+00 -.278E+03 0.206E+00 -.149E+01 0.277E+03 0.258E+00 0.606E+00 0.106E+01 0.454E-03 0.553E-05 0.449E-04 -.977E+01 -.801E+01 -.287E+03 0.835E+01 0.950E+01 0.281E+03 0.141E+01 -.148E+01 0.589E+01 0.586E-03 0.551E-05 -.493E-02 0.466E+01 0.227E+01 0.992E+03 -.585E+01 -.521E+01 -.998E+03 0.120E+01 0.292E+01 0.605E+01 -.130E-02 -.456E-03 -.219E-02 -.977E+01 -.801E+01 -.287E+03 0.835E+01 0.950E+01 0.281E+03 0.141E+01 -.148E+01 0.589E+01 0.586E-03 0.551E-05 -.493E-02 0.466E+01 0.227E+01 0.992E+03 -.585E+01 -.521E+01 -.998E+03 0.120E+01 0.292E+01 0.605E+01 -.130E-02 -.456E-03 -.219E-02 -.188E+03 0.109E+03 -.171E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.296E-03 0.288E-03 -.314E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.127E-02 0.200E-02 0.828E-03 -.188E+03 0.109E+03 -.171E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.296E-03 0.288E-03 -.314E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.127E-02 0.200E-02 0.828E-03 -.165E+02 -.909E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.211E+01 -.110E+02 -.303E+02 -.103E-02 0.552E-03 -.245E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.142E-03 -.774E-02 -.662E-02 -.165E+02 -.909E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.211E+01 -.110E+02 -.303E+02 -.103E-02 0.552E-03 -.245E-02 -.169E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.424E+02 0.326E+02 0.142E-03 -.774E-02 -.662E-02 0.107E+02 -.202E+03 0.357E+02 -.138E+02 0.243E+03 -.665E+02 0.311E+01 -.408E+02 0.308E+02 -.611E-03 0.182E-02 -.481E-02 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.200E-02 -.195E-03 0.190E-02 0.107E+02 -.202E+03 0.357E+02 -.138E+02 0.243E+03 -.665E+02 0.311E+01 -.408E+02 0.308E+02 -.611E-03 0.182E-02 -.481E-02 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.200E-02 -.195E-03 0.190E-02 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.755E+01 0.382E-03 0.180E-02 -.356E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.724E+01 0.235E-02 0.307E-02 0.284E-03 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.755E+01 0.382E-03 0.180E-02 -.356E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.724E+01 0.235E-02 0.307E-02 0.284E-03 -.622E+01 -.142E+02 0.196E+03 -.864E+01 0.821E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 0.225E-02 -.218E-02 -.121E-02 0.150E+02 0.274E+02 0.590E+03 -.576E+01 -.386E+02 -.564E+03 -.929E+01 0.112E+02 -.266E+02 0.166E-02 -.176E-02 -.234E-02 -.622E+01 -.142E+02 0.196E+03 -.864E+01 0.821E+01 -.231E+03 0.148E+02 0.595E+01 0.353E+02 0.225E-02 -.218E-02 -.121E-02 0.150E+02 0.274E+02 0.590E+03 -.576E+01 -.386E+02 -.564E+03 -.929E+01 0.112E+02 -.266E+02 0.166E-02 -.176E-02 -.234E-02 -.394E+02 0.418E+02 0.951E+02 0.762E+02 -.494E+02 -.777E+02 -.367E+02 0.767E+01 -.174E+02 -.539E-03 -.500E-02 -.289E-02 0.448E+02 -.542E+02 0.731E+03 -.676E+02 0.611E+02 -.719E+03 0.227E+02 -.696E+01 -.118E+02 -.419E-03 0.181E-03 -.967E-03 -.394E+02 0.418E+02 0.951E+02 0.762E+02 -.494E+02 -.777E+02 -.367E+02 0.767E+01 -.174E+02 -.539E-03 -.500E-02 -.289E-02 0.448E+02 -.542E+02 0.731E+03 -.676E+02 0.611E+02 -.719E+03 0.227E+02 -.696E+01 -.118E+02 -.419E-03 0.181E-03 -.967E-03 0.561E+02 -.319E+02 0.168E+03 -.763E+02 0.400E+02 -.137E+03 0.202E+02 -.818E+01 -.316E+02 -.750E-03 0.151E-02 -.306E-02 -.565E+02 -.895E+01 0.523E+03 0.430E+02 -.378E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.653E-03 0.162E-04 -.285E-02 0.561E+02 -.319E+02 0.168E+03 -.763E+02 0.400E+02 -.137E+03 0.202E+02 -.818E+01 -.316E+02 -.750E-03 0.151E-02 -.306E-02 -.565E+02 -.895E+01 0.523E+03 0.430E+02 -.378E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.653E-03 0.162E-04 -.285E-02 0.420E+01 -.723E+01 -.751E+03 -.224E+02 0.813E+01 0.779E+03 0.183E+02 -.855E+00 -.279E+02 0.152E-02 -.959E-03 0.906E-03 0.324E+02 0.738E+01 -.108E+04 -.531E+02 0.904E+01 0.111E+04 0.207E+02 -.164E+02 -.277E+02 -.350E-02 -.118E-02 0.361E-02 0.420E+01 -.723E+01 -.751E+03 -.224E+02 0.813E+01 0.779E+03 0.183E+02 -.855E+00 -.279E+02 0.152E-02 -.959E-03 0.906E-03 0.324E+02 0.738E+01 -.108E+04 -.531E+02 0.904E+01 0.111E+04 0.207E+02 -.164E+02 -.277E+02 -.350E-02 -.118E-02 0.361E-02 0.226E+01 0.175E+01 -.787E+03 0.145E+02 0.814E+00 0.814E+03 -.168E+02 -.255E+01 -.267E+02 0.358E-03 0.676E-03 0.626E-04 -.323E+02 0.968E+01 -.108E+04 0.537E+02 0.886E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.229E-03 -.276E-02 0.496E-03 0.226E+01 0.175E+01 -.787E+03 0.145E+02 0.814E+00 0.814E+03 -.168E+02 -.255E+01 -.267E+02 0.358E-03 0.676E-03 0.626E-04 -.323E+02 0.968E+01 -.108E+04 0.537E+02 0.886E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.229E-03 -.276E-02 0.496E-03 -.319E+02 -.367E+02 -.110E+04 0.578E+02 0.450E+02 0.107E+04 -.259E+02 -.830E+01 0.328E+02 -.645E-03 0.794E-03 0.382E-02 0.482E+01 -.106E+02 -.394E+03 -.348E+01 0.261E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 0.111E-02 0.558E-03 -.143E-02 -.319E+02 -.367E+02 -.110E+04 0.578E+02 0.450E+02 0.107E+04 -.259E+02 -.830E+01 0.328E+02 -.645E-03 0.794E-03 0.382E-02 0.482E+01 -.106E+02 -.394E+03 -.348E+01 0.261E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 0.111E-02 0.558E-03 -.143E-02 0.103E+02 -.532E+02 -.242E+02 -.120E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.507E+01 0.683E-05 0.361E-03 -.293E-04 0.107E+01 0.118E+02 0.173E+03 0.661E+00 -.147E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.344E-04 0.145E-04 -.697E-04 0.103E+02 -.532E+02 -.242E+02 -.120E+02 0.596E+02 0.293E+02 0.179E+01 -.639E+01 -.507E+01 0.683E-05 0.361E-03 -.293E-04 0.107E+01 0.118E+02 0.173E+03 0.661E+00 -.147E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.344E-04 0.145E-04 -.697E-04 -.499E+02 0.319E+02 -.524E+01 0.561E+02 -.364E+02 0.858E+01 -.617E+01 0.447E+01 -.332E+01 0.350E-03 -.244E-03 -.184E-03 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.546E+01 -.500E+01 0.220E+01 0.657E-04 -.264E-03 -.219E-03 -.499E+02 0.319E+02 -.524E+01 0.561E+02 -.364E+02 0.858E+01 -.617E+01 0.447E+01 -.332E+01 0.350E-03 -.244E-03 -.184E-03 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.546E+01 -.500E+01 0.220E+01 0.657E-04 -.264E-03 -.219E-03 0.565E+02 0.526E+02 0.487E+02 -.628E+02 -.578E+02 -.507E+02 0.623E+01 0.522E+01 0.205E+01 0.295E-03 -.892E-04 -.285E-03 -.350E+02 -.243E+02 0.113E+03 0.411E+02 0.282E+02 -.113E+03 -.607E+01 -.388E+01 -.293E+00 -.579E-03 -.261E-03 -.215E-03 0.565E+02 0.526E+02 0.487E+02 -.628E+02 -.578E+02 -.507E+02 0.623E+01 0.522E+01 0.205E+01 0.295E-03 -.892E-04 -.285E-03 -.350E+02 -.243E+02 0.113E+03 0.411E+02 0.282E+02 -.113E+03 -.607E+01 -.388E+01 -.293E+00 -.579E-03 -.261E-03 -.215E-03 0.251E+02 -.559E+02 0.249E+02 -.281E+02 0.631E+02 -.258E+02 0.295E+01 -.715E+01 0.878E+00 0.175E-04 -.324E-03 -.437E-03 -.842E+01 0.220E+02 0.190E+03 0.902E+01 -.274E+02 -.195E+03 -.571E+00 0.544E+01 0.476E+01 -.925E-04 0.488E-03 0.147E-03 0.251E+02 -.559E+02 0.249E+02 -.281E+02 0.631E+02 -.258E+02 0.295E+01 -.715E+01 0.878E+00 0.175E-04 -.324E-03 -.437E-03 -.842E+01 0.220E+02 0.190E+03 0.902E+01 -.274E+02 -.195E+03 -.571E+00 0.544E+01 0.476E+01 -.925E-04 0.488E-03 0.147E-03 -.670E+02 -.218E+02 0.761E+02 0.741E+02 0.236E+02 -.793E+02 -.708E+01 -.172E+01 0.327E+01 0.197E-03 0.242E-03 -.577E-03 0.151E+01 -.269E+01 0.163E+03 -.493E+01 0.325E+01 -.167E+03 0.344E+01 -.553E+00 0.473E+01 0.425E-03 0.343E-04 0.403E-04 -.670E+02 -.218E+02 0.761E+02 0.741E+02 0.236E+02 -.793E+02 -.708E+01 -.172E+01 0.327E+01 0.197E-03 0.242E-03 -.577E-03 0.151E+01 -.269E+01 0.163E+03 -.493E+01 0.325E+01 -.167E+03 0.344E+01 -.553E+00 0.473E+01 0.425E-03 0.343E-04 0.403E-04 0.296E+02 0.251E+02 0.823E+02 -.318E+02 -.289E+02 -.861E+02 0.215E+01 0.372E+01 0.380E+01 -.212E-03 0.112E-03 -.496E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 -.797E-04 -.885E-04 -.337E-03 0.296E+02 0.251E+02 0.823E+02 -.318E+02 -.289E+02 -.861E+02 0.215E+01 0.372E+01 0.380E+01 -.212E-03 0.112E-03 -.496E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 -.797E-04 -.885E-04 -.337E-03 0.269E+01 -.218E+02 -.400E+02 -.385E+01 0.261E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.119E-03 -.172E-03 -.122E-03 0.156E+02 0.626E+02 -.149E+03 -.159E+02 -.698E+02 0.147E+03 0.275E+00 0.720E+01 0.243E+01 -.169E-03 0.596E-03 0.528E-03 0.269E+01 -.218E+02 -.400E+02 -.385E+01 0.261E+02 0.343E+02 0.116E+01 -.436E+01 0.568E+01 0.119E-03 -.172E-03 -.122E-03 0.156E+02 0.626E+02 -.149E+03 -.159E+02 -.698E+02 0.147E+03 0.275E+00 0.720E+01 0.243E+01 -.169E-03 0.596E-03 0.528E-03 -.501E+02 0.125E+02 -.104E+03 0.565E+02 -.163E+02 0.103E+03 -.632E+01 0.387E+01 0.134E+01 -.522E-03 0.413E-03 -.149E-04 -.513E+02 -.200E+02 -.149E+03 0.576E+02 0.225E+02 0.145E+03 -.631E+01 -.245E+01 0.315E+01 -.693E-03 -.183E-03 0.548E-03 -.501E+02 0.125E+02 -.104E+03 0.565E+02 -.163E+02 0.103E+03 -.632E+01 0.387E+01 0.134E+01 -.522E-03 0.413E-03 -.149E-04 -.513E+02 -.200E+02 -.149E+03 0.576E+02 0.225E+02 0.145E+03 -.631E+01 -.245E+01 0.315E+01 -.693E-03 -.183E-03 0.548E-03 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.397E+01 0.158E+01 0.550E-04 0.136E-03 -.189E-03 0.510E+02 -.162E+02 -.144E+03 -.574E+02 0.185E+02 0.141E+03 0.641E+01 -.225E+01 0.331E+01 -.197E-03 -.912E-04 0.830E-05 0.477E+02 0.155E+02 -.105E+03 -.537E+02 -.195E+02 0.104E+03 0.600E+01 0.397E+01 0.158E+01 0.550E-04 0.136E-03 -.189E-03 0.510E+02 -.162E+02 -.144E+03 -.574E+02 0.185E+02 0.141E+03 0.641E+01 -.225E+01 0.331E+01 -.197E-03 -.912E-04 0.830E-05 -.342E+01 -.131E+02 -.495E+02 0.450E+01 0.169E+02 0.443E+02 -.111E+01 -.377E+01 0.514E+01 0.387E-04 -.320E-04 -.234E-03 -.133E+02 0.672E+02 -.155E+03 0.134E+02 -.749E+02 0.153E+03 -.136E+00 0.760E+01 0.194E+01 -.419E-04 -.634E-03 -.326E-05 -.342E+01 -.131E+02 -.495E+02 0.450E+01 0.169E+02 0.443E+02 -.111E+01 -.377E+01 0.514E+01 0.387E-04 -.320E-04 -.234E-03 -.133E+02 0.672E+02 -.155E+03 0.134E+02 -.749E+02 0.153E+03 -.136E+00 0.760E+01 0.194E+01 -.419E-04 -.634E-03 -.326E-05 0.653E+02 -.482E+02 -.211E+03 -.719E+02 0.530E+02 0.213E+03 0.661E+01 -.477E+01 -.220E+01 -.141E-03 0.121E-03 0.675E-03 0.378E+02 0.111E+02 -.549E+01 -.444E+02 -.128E+02 0.154E+01 0.664E+01 0.166E+01 0.389E+01 -.160E-03 -.517E-04 -.439E-03 0.653E+02 -.482E+02 -.211E+03 -.719E+02 0.530E+02 0.213E+03 0.661E+01 -.477E+01 -.220E+01 -.141E-03 0.121E-03 0.675E-03 0.378E+02 0.111E+02 -.549E+01 -.444E+02 -.128E+02 0.154E+01 0.664E+01 0.166E+01 0.389E+01 -.160E-03 -.517E-04 -.439E-03 -.153E+02 0.534E+02 -.245E+03 0.168E+02 -.592E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.149E-03 -.705E-04 0.746E-03 -.330E+02 0.221E+02 -.553E+01 0.393E+02 -.248E+02 0.160E+01 -.633E+01 0.269E+01 0.390E+01 -.166E-04 0.931E-04 -.285E-03 -.153E+02 0.534E+02 -.245E+03 0.168E+02 -.592E+02 0.251E+03 -.154E+01 0.579E+01 -.596E+01 0.149E-03 -.705E-04 0.746E-03 -.330E+02 0.221E+02 -.553E+01 0.393E+02 -.248E+02 0.160E+01 -.633E+01 0.269E+01 0.390E+01 -.166E-04 0.931E-04 -.285E-03 ----------------------------------------------------------------------------------------------- -.281E+01 0.452E+02 0.148E+03 0.313E-12 -.632E-12 -.472E-11 0.282E+01 -.452E+02 -.148E+03 -.362E-02 -.178E-01 -.660E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26249 -0.10506 15.12704 0.037116 -0.005429 -0.012401 3.34274 4.84524 15.12704 0.037116 -0.005429 -0.012401 6.97813 9.12693 21.22781 -0.003927 0.013154 -0.006240 3.37290 4.17664 21.22781 -0.003927 0.013154 -0.006240 3.26151 8.19633 19.01417 -0.000211 0.012243 0.008016 3.79576 1.50596 12.62359 0.006832 -0.020151 -0.008306 6.86675 3.24603 19.01417 -0.000211 0.012243 0.008016 0.19053 6.45626 12.62359 0.006832 -0.020151 -0.008306 0.89888 2.45899 18.77921 0.014822 -0.010579 -0.007345 6.29325 7.38026 12.29800 0.023981 0.000709 0.009995 4.50411 7.40929 18.77921 0.014822 -0.010579 -0.007345 2.68802 2.42997 12.29800 0.023981 0.000709 0.009995 3.36430 8.74993 20.48201 -0.012479 0.002173 -0.003546 3.89133 0.34128 11.77842 -0.002978 0.015998 -0.013718 6.96953 3.79963 20.48201 -0.012479 0.002173 -0.003546 0.28610 5.29158 11.77842 -0.002978 0.015998 -0.013718 3.11145 9.33793 18.14080 -0.003264 0.000963 -0.015660 3.55197 0.99295 14.09633 0.005244 0.016564 0.014396 6.71668 4.38763 18.14080 -0.003264 0.000963 -0.015660 -0.05327 5.94325 14.09633 0.005244 0.016564 0.014396 2.10133 7.27519 18.98016 -0.001377 0.012187 -0.014431 5.09094 2.28474 12.69395 -0.026450 0.005608 0.000240 5.70657 2.32489 18.98016 -0.001377 0.012187 -0.014431 1.48571 7.23504 12.69395 -0.026450 0.005608 0.000240 1.10512 0.61359 16.55630 -0.007467 0.008933 0.008889 5.40809 8.78319 14.20621 -0.003544 -0.001121 -0.003935 4.71035 5.56388 16.55630 -0.007467 0.008933 0.008889 1.80286 3.83289 14.20621 -0.003544 -0.001121 -0.003935 1.83602 5.23019 16.62853 0.011370 -0.001145 0.011318 4.86594 4.59944 13.88495 -0.007950 -0.009777 0.005359 5.44126 0.27990 16.62853 0.011370 -0.001145 0.011318 1.26070 9.54973 13.88495 -0.007950 -0.009777 0.005359 0.52008 7.70761 15.87232 0.008478 0.004268 -0.013102 6.70557 1.90208 14.61618 0.004330 -0.005039 0.020654 4.12532 2.75731 15.87232 0.008478 0.004268 -0.013102 3.10034 6.85238 14.61618 0.004330 -0.005039 0.020654 1.29185 0.57964 20.64857 0.000018 0.023509 0.014465 1.28909 7.88556 22.00323 -0.013075 0.008816 -0.008118 4.89709 5.52994 20.64857 0.000018 0.023509 0.014465 4.89433 2.93527 22.00323 -0.013075 0.008816 -0.008118 1.80774 5.50391 20.79002 -0.014862 -0.002190 -0.008079 1.85538 2.92166 21.98470 0.001748 0.008399 0.004636 5.41298 0.55361 20.79002 -0.014862 -0.002190 -0.008079 5.46061 7.87195 21.98470 0.001748 0.008399 0.004636 3.47495 5.10989 23.15518 -0.013359 -0.007616 -0.000116 3.31596 3.34647 19.41230 0.002573 -0.003080 0.002319 7.08018 0.15959 23.15518 -0.013359 -0.007616 -0.000116 6.92120 8.29676 19.41230 0.002573 -0.003080 0.002319 0.90998 1.34851 17.16416 0.011790 -0.006368 0.005718 5.73652 8.24983 13.36941 -0.002033 0.015553 0.001621 4.51521 6.29881 17.16416 0.011790 -0.006368 0.005718 2.13129 3.29953 13.36941 -0.002033 0.015553 0.001621 1.82701 0.10100 16.96624 0.012761 -0.015230 0.003217 4.71257 9.42829 13.91372 0.015149 0.006319 -0.001911 5.43224 5.05129 16.96624 0.012761 -0.015230 0.003217 1.10733 4.47799 13.91372 0.015149 0.006319 -0.001911 1.10129 4.63775 16.38701 -0.003012 -0.024866 -0.025469 5.71653 5.12799 13.91770 -0.000902 -0.013089 -0.008285 4.70653 9.58805 16.38701 -0.003012 -0.024866 -0.025469 2.11130 0.17769 13.91770 -0.000902 -0.013089 -0.008285 1.44346 6.13312 16.50690 0.015051 -0.011479 0.003314 4.95928 3.84060 13.23584 0.016850 0.013251 0.008471 5.04870 1.18282 16.50690 0.015051 -0.011479 0.003314 1.35404 8.79090 13.23584 0.016850 0.013251 0.008471 1.39449 7.91481 15.46538 -0.010488 0.001966 0.008424 6.09943 2.01062 13.77996 -0.000332 -0.001448 -0.006720 4.99973 2.96452 15.46538 -0.010488 0.001966 0.008424 2.49420 6.96091 13.77996 -0.000332 -0.001448 -0.006720 0.16000 7.03015 15.16112 -0.005499 -0.003336 0.017362 0.33037 2.37866 14.40951 -0.010800 -0.000738 0.002319 3.76523 2.07985 15.16112 -0.005499 -0.003336 0.017362 3.93561 7.32896 14.40951 -0.010800 -0.000738 0.002319 1.13940 1.18051 19.85721 -0.013386 -0.017584 -0.004000 1.26107 6.94764 21.67301 -0.004889 -0.011767 0.007159 4.74463 6.13081 19.85721 -0.013386 -0.017584 -0.004000 4.86630 1.99735 21.67301 -0.004889 -0.011767 0.007159 2.12494 0.06866 20.45892 -0.009245 -0.019876 -0.015415 2.13035 8.20363 21.56942 -0.003263 0.010887 0.008556 5.73017 5.01896 20.45892 -0.009245 -0.019876 -0.015415 5.73558 3.25334 21.56942 -0.003263 0.010887 0.008556 0.99699 4.96381 20.56566 -0.011606 -0.000668 -0.012896 1.01393 3.20900 21.53683 0.014980 0.007848 0.026688 4.60223 0.01352 20.56566 -0.011606 -0.000668 -0.012896 4.61917 8.15929 21.53683 0.014980 0.007848 0.026688 1.97384 6.10531 19.97887 -0.007315 -0.005474 0.006749 1.86960 1.96704 21.72701 -0.008459 -0.032882 -0.013487 5.57908 1.15501 19.97887 -0.007315 -0.005474 0.006749 5.47483 6.91733 21.72701 -0.008459 -0.032882 -0.013487 2.70731 5.64033 23.42949 0.008438 0.015826 0.006349 2.48768 3.12997 18.92073 0.004616 0.010999 -0.011622 6.31255 0.69003 23.42949 0.008438 0.015826 0.006349 6.09291 8.08027 18.92073 0.004616 0.010999 -0.011622 0.02157 -0.49811 23.85572 -0.008902 0.001590 0.010408 0.49580 7.95525 18.92070 -0.005072 0.013169 -0.001838 3.62681 4.45219 23.85572 -0.008902 0.001590 0.010408 4.10103 3.00496 18.92070 -0.005072 0.013169 -0.001838 ----------------------------------------------------------------------------------- total drift: 0.004792 0.006162 -0.004562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7567072600 eV energy without entropy= -504.7567072528 energy(sigma->0) = -504.75670726 d Force = 0.7193596E-03[ 0.486E-03, 0.952E-03] d Energy = 0.7419344E-03-0.226E-04 d Force = 0.1877874E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.1877875E+01-0.101E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000742 1 .order -0.000719 -0.000952 -0.000486 (g-gl).g = 0.219E-02 g.g = 0.274E-02 gl.gl = 0.644E-02 g(Force) = 0.274E-02 g(Stress)= 0.000E+00 ortho = 0.698E-04 gamma = 0.34049 trial = 0.34482 opt step = 0.70469 (harmonic = 0.70469) maximal distance =0.00216334 next E = -504.756938 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2233566E-03 (-0.1294087E-01) number of electron 319.9999997 magnetization augmentation part 24.2925721 magnetization free energy = -0.499440452026E+03 energy without entropy= -0.499440452017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2520371E-03 (-0.2879538E-03) number of electron 319.9999997 magnetization augmentation part 24.2932165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 1.0863 free energy = -0.499440704063E+03 energy without entropy= -0.499440704056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2607584E-04 (-0.5664353E-05) number of electron 319.9999997 magnetization augmentation part 24.2929593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0119 1.9907 free energy = -0.499440677987E+03 energy without entropy= -0.499440677980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3004621E-05 (-0.4398243E-05) number of electron 319.9999997 magnetization augmentation part 24.2929593 magnetization free energy = -0.499440674983E+03 energy without entropy= -0.499440674976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6494 2 -41.6494 3 -44.6063 4 -44.6063 5-100.1087 6 -96.0134 7-100.1087 8 -96.0134 9 -79.8851 10 -75.6785 11 -79.8851 12 -75.6785 13 -80.2039 14 -75.2757 15 -80.2039 16 -75.2757 17 -79.4396 18 -76.1579 19 -79.4396 20 -76.1579 21 -79.7894 22 -75.9182 23 -79.7894 24 -75.9182 25 -78.5659 26 -77.0845 27 -78.5659 28 -77.0845 29 -78.3734 30 -76.6614 31 -78.3734 32 -76.6614 33 -77.5254 34 -77.2583 35 -77.5254 36 -77.2583 37 -80.7565 38 -80.7592 39 -80.7565 40 -80.7592 41 -80.7150 42 -80.5674 43 -80.7150 44 -80.5674 45 -81.6576 46 -79.9076 47 -81.6576 48 -79.9076 49 -42.4924 50 -39.3821 51 -42.4924 52 -39.3821 53 -42.3697 54 -40.5010 55 -42.3697 56 -40.5010 57 -42.3107 58 -39.8504 59 -42.3107 60 -39.8504 61 -41.7320 62 -39.7578 63 -41.7320 64 -39.7578 65 -41.3429 66 -39.7151 67 -41.3429 68 -39.7151 69 -39.9651 70 -40.9687 71 -39.9651 72 -40.9687 73 -43.7886 74 -44.1988 75 -43.7886 76 -44.1988 77 -44.1358 78 -44.1514 79 -44.1358 80 -44.1514 81 -44.0520 82 -44.0598 83 -44.0520 84 -44.0598 85 -43.4426 86 -44.0970 87 -43.4426 88 -44.0970 89 -45.5214 90 -43.2819 91 -45.5214 92 -43.2819 93 -45.4728 94 -43.2583 95 -45.4728 96 -43.2583 E-fermi : -1.7140 XC(G=0): -4.2426 alpha+bet : -3.1374 Fermi energy: -1.7140130414 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5602 2.00000 2 -28.5425 2.00000 3 -26.3677 2.00000 4 -26.3581 2.00000 5 -25.7356 2.00000 6 -25.6435 2.00000 7 -25.5287 2.00000 8 -25.4508 2.00000 9 -25.4338 2.00000 10 -25.2038 2.00000 11 -25.0778 2.00000 12 -25.0322 2.00000 13 -24.6429 2.00000 14 -24.6321 2.00000 15 -24.4211 2.00000 16 -24.4144 2.00000 17 -24.3968 2.00000 18 -24.3922 2.00000 19 -24.3428 2.00000 20 -24.3363 2.00000 21 -24.1675 2.00000 22 -24.0631 2.00000 23 -23.3257 2.00000 24 -23.3044 2.00000 25 -23.1064 2.00000 26 -23.1059 2.00000 27 -22.1348 2.00000 28 -22.1337 2.00000 29 -21.8084 2.00000 30 -21.8004 2.00000 31 -21.6103 2.00000 32 -21.5297 2.00000 33 -21.3101 2.00000 34 -21.1977 2.00000 35 -20.3543 2.00000 36 -20.2902 2.00000 37 -20.2654 2.00000 38 -20.2343 2.00000 39 -20.0837 2.00000 40 -20.0139 2.00000 41 -14.8712 2.00000 42 -14.4769 2.00000 43 -14.2200 2.00000 44 -14.1961 2.00000 45 -13.8811 2.00000 46 -13.7478 2.00000 47 -13.4923 2.00000 48 -13.1496 2.00000 49 -12.9782 2.00000 50 -12.8841 2.00000 51 -12.8730 2.00000 52 -12.8269 2.00000 53 -12.6046 2.00000 54 -12.5834 2.00000 55 -12.0891 2.00000 56 -11.8644 2.00000 57 -11.7836 2.00000 58 -11.6378 2.00000 59 -11.5845 2.00000 60 -11.3406 2.00000 61 -11.2967 2.00000 62 -11.2398 2.00000 63 -11.0053 2.00000 64 -10.8192 2.00000 65 -10.8036 2.00000 66 -10.7579 2.00000 67 -10.6812 2.00000 68 -10.6805 2.00000 69 -10.6112 2.00000 70 -10.4880 2.00000 71 -10.4370 2.00000 72 -10.2422 2.00000 73 -10.1677 2.00000 74 -10.0530 2.00000 75 -10.0356 2.00000 76 -10.0191 2.00000 77 -9.9674 2.00000 78 -9.7705 2.00000 79 -9.7678 2.00000 80 -9.7582 2.00000 81 -9.7261 2.00000 82 -9.6146 2.00000 83 -9.6123 2.00000 84 -9.4794 2.00000 85 -9.1691 2.00000 86 -8.8964 2.00000 87 -8.7178 2.00000 88 -8.7154 2.00000 89 -8.5196 2.00000 90 -8.5037 2.00000 91 -8.5021 2.00000 92 -8.3707 2.00000 93 -8.3704 2.00000 94 -8.3450 2.00000 95 -8.2184 2.00000 96 -8.1395 2.00000 97 -8.0940 2.00000 98 -8.0502 2.00000 99 -7.9923 2.00000 100 -7.9877 2.00000 101 -7.9211 2.00000 102 -7.9172 2.00000 103 -7.9092 2.00000 104 -7.8560 2.00000 105 -7.8336 2.00000 106 -7.7882 2.00000 107 -7.7657 2.00000 108 -7.7520 2.00000 109 -7.7387 2.00000 110 -7.5341 2.00000 111 -7.5135 2.00000 112 -7.4645 2.00000 113 -7.4542 2.00000 114 -7.3110 2.00000 115 -7.1167 2.00000 116 -6.9261 2.00000 117 -6.7995 2.00000 118 -6.7579 2.00000 119 -6.7550 2.00000 120 -6.7166 2.00000 121 -6.6997 2.00000 122 -6.6928 2.00000 123 -6.4728 2.00000 124 -6.4586 2.00000 125 -6.3537 2.00000 126 -6.3266 2.00000 127 -6.2552 2.00000 128 -6.2491 2.00000 129 -6.2052 2.00000 130 -6.0554 2.00000 131 -6.0368 2.00000 132 -6.0009 2.00000 133 -5.3977 2.00000 134 -5.3045 2.00000 135 -5.3043 2.00000 136 -5.2018 2.00000 137 -4.9980 2.00000 138 -4.9381 2.00000 139 -4.8177 2.00000 140 -4.7402 2.00000 141 -4.4879 2.00000 142 -4.4781 2.00000 143 -4.4069 2.00000 144 -4.2624 2.00000 145 -4.2571 2.00000 146 -4.1346 2.00000 147 -3.9117 2.00000 148 -3.8844 2.00000 149 -3.7960 2.00000 150 -3.7787 2.00000 151 -3.6840 2.00000 152 -3.6585 2.00000 153 -3.5633 2.00000 154 -3.4218 2.00000 155 -2.4418 2.00000 156 -2.3830 2.00000 157 -2.2271 2.00000 158 -2.1268 2.00000 159 -1.9307 2.00000 160 -1.9066 2.00000 161 -1.5256 0.00000 162 -0.3263 0.00000 163 -0.0201 0.00000 164 0.3529 0.00000 165 1.0586 0.00000 166 1.2261 0.00000 167 1.4576 0.00000 168 1.8358 0.00000 169 1.9328 0.00000 170 1.9692 0.00000 171 1.9776 0.00000 172 2.1891 0.00000 173 2.4365 0.00000 174 2.5108 0.00000 175 2.6674 0.00000 176 2.7481 0.00000 177 2.8306 0.00000 178 2.9384 0.00000 179 2.9595 0.00000 180 2.9716 0.00000 181 2.9981 0.00000 182 3.1519 0.00000 183 3.1522 0.00000 184 3.2522 0.00000 185 3.3236 0.00000 186 3.4824 0.00000 187 3.5623 0.00000 188 3.7302 0.00000 189 3.7420 0.00000 190 3.7550 0.00000 191 3.7936 0.00000 192 3.9288 0.00000 193 4.1164 0.00000 194 4.1166 0.00000 195 4.1487 0.00000 196 4.2071 0.00000 197 4.2942 0.00000 198 4.4526 0.00000 199 4.4826 0.00000 200 4.6331 0.00000 201 4.7055 0.00000 202 4.8696 0.00000 203 4.9563 0.00000 204 5.0043 0.00000 205 5.1898 0.00000 206 5.2213 0.00000 207 5.2742 0.00000 208 5.2933 0.00000 209 5.3211 0.00000 210 5.3398 0.00000 211 5.4498 0.00000 212 5.4883 0.00000 213 5.5397 0.00000 214 5.5812 0.00000 215 5.6423 0.00000 216 5.6615 0.00000 217 5.7339 0.00000 218 5.7854 0.00000 219 5.7943 0.00000 220 5.8727 0.00000 221 5.8945 0.00000 222 5.9466 0.00000 223 5.9635 0.00000 224 6.0607 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5536 2.00000 2 -28.5447 2.00000 3 -26.3649 2.00000 4 -26.3601 2.00000 5 -25.7175 2.00000 6 -25.6732 2.00000 7 -25.5065 2.00000 8 -25.4693 2.00000 9 -25.3878 2.00000 10 -25.2733 2.00000 11 -25.0710 2.00000 12 -25.0494 2.00000 13 -24.7000 2.00000 14 -24.6856 2.00000 15 -24.4619 2.00000 16 -24.4477 2.00000 17 -24.4079 2.00000 18 -24.3968 2.00000 19 -24.2343 2.00000 20 -24.1995 2.00000 21 -24.1469 2.00000 22 -24.0669 2.00000 23 -23.3210 2.00000 24 -23.3102 2.00000 25 -23.1069 2.00000 26 -23.1066 2.00000 27 -22.1311 2.00000 28 -22.1302 2.00000 29 -21.8392 2.00000 30 -21.8386 2.00000 31 -21.5646 2.00000 32 -21.5238 2.00000 33 -21.2723 2.00000 34 -21.2195 2.00000 35 -20.3367 2.00000 36 -20.3000 2.00000 37 -20.2677 2.00000 38 -20.2569 2.00000 39 -20.0610 2.00000 40 -20.0261 2.00000 41 -14.8513 2.00000 42 -14.6780 2.00000 43 -14.2145 2.00000 44 -14.2021 2.00000 45 -13.8832 2.00000 46 -13.8011 2.00000 47 -13.3476 2.00000 48 -13.3039 2.00000 49 -13.1164 2.00000 50 -13.0393 2.00000 51 -12.7954 2.00000 52 -12.7682 2.00000 53 -12.5803 2.00000 54 -12.5175 2.00000 55 -11.9973 2.00000 56 -11.9378 2.00000 57 -11.5993 2.00000 58 -11.5186 2.00000 59 -11.4982 2.00000 60 -11.2989 2.00000 61 -11.2507 2.00000 62 -11.2368 2.00000 63 -10.9697 2.00000 64 -10.8398 2.00000 65 -10.8208 2.00000 66 -10.7658 2.00000 67 -10.7115 2.00000 68 -10.6517 2.00000 69 -10.5983 2.00000 70 -10.5099 2.00000 71 -10.3100 2.00000 72 -10.2365 2.00000 73 -10.1133 2.00000 74 -10.0705 2.00000 75 -10.0357 2.00000 76 -9.9904 2.00000 77 -9.9769 2.00000 78 -9.9570 2.00000 79 -9.7634 2.00000 80 -9.7459 2.00000 81 -9.6970 2.00000 82 -9.5947 2.00000 83 -9.5586 2.00000 84 -9.4568 2.00000 85 -9.1144 2.00000 86 -8.8895 2.00000 87 -8.8168 2.00000 88 -8.7370 2.00000 89 -8.5833 2.00000 90 -8.5607 2.00000 91 -8.4050 2.00000 92 -8.3804 2.00000 93 -8.3402 2.00000 94 -8.2998 2.00000 95 -8.2235 2.00000 96 -8.1320 2.00000 97 -8.0923 2.00000 98 -8.0795 2.00000 99 -8.0560 2.00000 100 -8.0428 2.00000 101 -8.0233 2.00000 102 -7.9868 2.00000 103 -7.9458 2.00000 104 -7.8382 2.00000 105 -7.8308 2.00000 106 -7.7816 2.00000 107 -7.7218 2.00000 108 -7.7202 2.00000 109 -7.6690 2.00000 110 -7.5148 2.00000 111 -7.4972 2.00000 112 -7.4873 2.00000 113 -7.4527 2.00000 114 -7.4454 2.00000 115 -7.0638 2.00000 116 -7.0212 2.00000 117 -6.8238 2.00000 118 -6.8083 2.00000 119 -6.7392 2.00000 120 -6.7232 2.00000 121 -6.6631 2.00000 122 -6.6082 2.00000 123 -6.4227 2.00000 124 -6.3956 2.00000 125 -6.3497 2.00000 126 -6.3469 2.00000 127 -6.2817 2.00000 128 -6.2295 2.00000 129 -6.2054 2.00000 130 -6.1658 2.00000 131 -6.1165 2.00000 132 -6.0884 2.00000 133 -5.3808 2.00000 134 -5.3406 2.00000 135 -5.3002 2.00000 136 -5.2173 2.00000 137 -4.9762 2.00000 138 -4.9402 2.00000 139 -4.8040 2.00000 140 -4.7710 2.00000 141 -4.4894 2.00000 142 -4.4772 2.00000 143 -4.3533 2.00000 144 -4.2944 2.00000 145 -4.2599 2.00000 146 -4.2111 2.00000 147 -3.9275 2.00000 148 -3.9201 2.00000 149 -3.7634 2.00000 150 -3.7524 2.00000 151 -3.6833 2.00000 152 -3.6811 2.00000 153 -3.5174 2.00000 154 -3.4474 2.00000 155 -2.4129 2.00000 156 -2.3854 2.00000 157 -2.1986 2.00000 158 -2.1490 2.00000 159 -1.9317 2.00000 160 -1.9204 2.00000 161 -1.1749 0.00000 162 -0.4538 0.00000 163 0.3232 0.00000 164 0.3741 0.00000 165 0.7824 0.00000 166 1.1204 0.00000 167 1.5501 0.00000 168 1.5731 0.00000 169 1.7406 0.00000 170 1.8515 0.00000 171 2.1754 0.00000 172 2.3237 0.00000 173 2.4341 0.00000 174 2.4613 0.00000 175 2.5812 0.00000 176 2.7055 0.00000 177 2.7510 0.00000 178 2.9047 0.00000 179 3.0270 0.00000 180 3.0693 0.00000 181 3.1253 0.00000 182 3.1388 0.00000 183 3.2696 0.00000 184 3.3342 0.00000 185 3.3552 0.00000 186 3.4724 0.00000 187 3.5012 0.00000 188 3.7120 0.00000 189 3.7224 0.00000 190 3.8313 0.00000 191 3.8794 0.00000 192 4.0453 0.00000 193 4.1414 0.00000 194 4.1900 0.00000 195 4.2573 0.00000 196 4.3533 0.00000 197 4.4826 0.00000 198 4.5146 0.00000 199 4.5935 0.00000 200 4.6303 0.00000 201 4.7810 0.00000 202 4.8021 0.00000 203 4.8831 0.00000 204 4.9561 0.00000 205 4.9883 0.00000 206 5.1150 0.00000 207 5.1468 0.00000 208 5.1921 0.00000 209 5.3026 0.00000 210 5.4139 0.00000 211 5.4167 0.00000 212 5.5109 0.00000 213 5.5151 0.00000 214 5.5376 0.00000 215 5.6379 0.00000 216 5.6525 0.00000 217 5.7585 0.00000 218 5.7853 0.00000 219 5.8080 0.00000 220 5.8405 0.00000 221 5.9182 0.00000 222 5.9227 0.00000 223 6.0160 0.00000 224 6.0249 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5514 2.00000 2 -28.5514 2.00000 3 -26.3628 2.00000 4 -26.3628 2.00000 5 -25.6840 2.00000 6 -25.6840 2.00000 7 -25.5490 2.00000 8 -25.5490 2.00000 9 -25.2337 2.00000 10 -25.2337 2.00000 11 -25.0921 2.00000 12 -25.0921 2.00000 13 -24.6354 2.00000 14 -24.6354 2.00000 15 -24.4089 2.00000 16 -24.4089 2.00000 17 -24.4033 2.00000 18 -24.4033 2.00000 19 -24.3403 2.00000 20 -24.3403 2.00000 21 -24.1107 2.00000 22 -24.1107 2.00000 23 -23.3154 2.00000 24 -23.3154 2.00000 25 -23.1063 2.00000 26 -23.1063 2.00000 27 -22.1343 2.00000 28 -22.1343 2.00000 29 -21.8059 2.00000 30 -21.8059 2.00000 31 -21.5676 2.00000 32 -21.5676 2.00000 33 -21.2582 2.00000 34 -21.2582 2.00000 35 -20.3187 2.00000 36 -20.3187 2.00000 37 -20.2484 2.00000 38 -20.2484 2.00000 39 -20.0503 2.00000 40 -20.0503 2.00000 41 -14.7256 2.00000 42 -14.7256 2.00000 43 -14.2088 2.00000 44 -14.2088 2.00000 45 -13.6436 2.00000 46 -13.6436 2.00000 47 -13.4536 2.00000 48 -13.4536 2.00000 49 -12.9247 2.00000 50 -12.9247 2.00000 51 -12.8620 2.00000 52 -12.8620 2.00000 53 -12.6322 2.00000 54 -12.6322 2.00000 55 -11.9310 2.00000 56 -11.9310 2.00000 57 -11.6425 2.00000 58 -11.6425 2.00000 59 -11.5016 2.00000 60 -11.5016 2.00000 61 -11.2855 2.00000 62 -11.2855 2.00000 63 -10.8944 2.00000 64 -10.8944 2.00000 65 -10.7738 2.00000 66 -10.7738 2.00000 67 -10.7367 2.00000 68 -10.7367 2.00000 69 -10.5985 2.00000 70 -10.5985 2.00000 71 -10.3042 2.00000 72 -10.3042 2.00000 73 -10.0926 2.00000 74 -10.0926 2.00000 75 -10.0142 2.00000 76 -10.0142 2.00000 77 -9.8516 2.00000 78 -9.8516 2.00000 79 -9.7325 2.00000 80 -9.7325 2.00000 81 -9.6966 2.00000 82 -9.6966 2.00000 83 -9.5739 2.00000 84 -9.5739 2.00000 85 -8.9835 2.00000 86 -8.9835 2.00000 87 -8.7197 2.00000 88 -8.7197 2.00000 89 -8.5257 2.00000 90 -8.5257 2.00000 91 -8.4631 2.00000 92 -8.4631 2.00000 93 -8.3501 2.00000 94 -8.3501 2.00000 95 -8.1655 2.00000 96 -8.1655 2.00000 97 -8.0709 2.00000 98 -8.0709 2.00000 99 -8.0375 2.00000 100 -8.0375 2.00000 101 -7.9540 2.00000 102 -7.9540 2.00000 103 -7.8641 2.00000 104 -7.8641 2.00000 105 -7.7734 2.00000 106 -7.7734 2.00000 107 -7.7445 2.00000 108 -7.7445 2.00000 109 -7.5528 2.00000 110 -7.5528 2.00000 111 -7.4875 2.00000 112 -7.4875 2.00000 113 -7.4417 2.00000 114 -7.4417 2.00000 115 -7.0718 2.00000 116 -7.0718 2.00000 117 -6.8552 2.00000 118 -6.8552 2.00000 119 -6.7234 2.00000 120 -6.7234 2.00000 121 -6.6643 2.00000 122 -6.6643 2.00000 123 -6.4205 2.00000 124 -6.4205 2.00000 125 -6.3293 2.00000 126 -6.3293 2.00000 127 -6.2331 2.00000 128 -6.2331 2.00000 129 -6.1455 2.00000 130 -6.1455 2.00000 131 -6.0355 2.00000 132 -6.0355 2.00000 133 -5.3287 2.00000 134 -5.3287 2.00000 135 -5.2418 2.00000 136 -5.2418 2.00000 137 -4.9830 2.00000 138 -4.9830 2.00000 139 -4.7756 2.00000 140 -4.7756 2.00000 141 -4.4702 2.00000 142 -4.4702 2.00000 143 -4.3094 2.00000 144 -4.3094 2.00000 145 -4.2433 2.00000 146 -4.2433 2.00000 147 -3.9158 2.00000 148 -3.9158 2.00000 149 -3.7557 2.00000 150 -3.7557 2.00000 151 -3.7009 2.00000 152 -3.7009 2.00000 153 -3.4849 2.00000 154 -3.4849 2.00000 155 -2.4041 2.00000 156 -2.4041 2.00000 157 -2.1765 2.00000 158 -2.1765 2.00000 159 -1.9245 2.00000 160 -1.9245 2.00000 161 -1.1061 0.00000 162 -1.1061 0.00000 163 0.3955 0.00000 164 0.3955 0.00000 165 1.2196 0.00000 166 1.2196 0.00000 167 1.5755 0.00000 168 1.5755 0.00000 169 1.8641 0.00000 170 1.8641 0.00000 171 2.1167 0.00000 172 2.1167 0.00000 173 2.4355 0.00000 174 2.4355 0.00000 175 2.6278 0.00000 176 2.6278 0.00000 177 2.8878 0.00000 178 2.8878 0.00000 179 3.0137 0.00000 180 3.0137 0.00000 181 3.0877 0.00000 182 3.0877 0.00000 183 3.2188 0.00000 184 3.2188 0.00000 185 3.3797 0.00000 186 3.3797 0.00000 187 3.5755 0.00000 188 3.5755 0.00000 189 3.7527 0.00000 190 3.7527 0.00000 191 3.9275 0.00000 192 3.9275 0.00000 193 4.2714 0.00000 194 4.2714 0.00000 195 4.4085 0.00000 196 4.4085 0.00000 197 4.4952 0.00000 198 4.4952 0.00000 199 4.5903 0.00000 200 4.5903 0.00000 201 4.7610 0.00000 202 4.7610 0.00000 203 4.9543 0.00000 204 4.9543 0.00000 205 4.9936 0.00000 206 4.9936 0.00000 207 5.1569 0.00000 208 5.1569 0.00000 209 5.1717 0.00000 210 5.1717 0.00000 211 5.4076 0.00000 212 5.4076 0.00000 213 5.5410 0.00000 214 5.5410 0.00000 215 5.5920 0.00000 216 5.5920 0.00000 217 5.6696 0.00000 218 5.6696 0.00000 219 5.8002 0.00000 220 5.8002 0.00000 221 5.8941 0.00000 222 5.8941 0.00000 223 5.9349 0.00000 224 5.9349 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5493 2.00000 2 -28.5490 2.00000 3 -26.3637 2.00000 4 -26.3611 2.00000 5 -25.6783 2.00000 6 -25.6663 2.00000 7 -25.5727 2.00000 8 -25.5641 2.00000 9 -25.2293 2.00000 10 -25.2136 2.00000 11 -25.1128 2.00000 12 -25.1054 2.00000 13 -24.7026 2.00000 14 -24.7022 2.00000 15 -24.4584 2.00000 16 -24.4462 2.00000 17 -24.4028 2.00000 18 -24.4019 2.00000 19 -24.2205 2.00000 20 -24.2189 2.00000 21 -24.1018 2.00000 22 -24.0981 2.00000 23 -23.3220 2.00000 24 -23.3089 2.00000 25 -23.1082 2.00000 26 -23.1060 2.00000 27 -22.1327 2.00000 28 -22.1288 2.00000 29 -21.8481 2.00000 30 -21.8352 2.00000 31 -21.5511 2.00000 32 -21.5230 2.00000 33 -21.2764 2.00000 34 -21.2239 2.00000 35 -20.3384 2.00000 36 -20.2999 2.00000 37 -20.2663 2.00000 38 -20.2569 2.00000 39 -20.0668 2.00000 40 -20.0199 2.00000 41 -14.8118 2.00000 42 -14.7504 2.00000 43 -14.2186 2.00000 44 -14.1994 2.00000 45 -13.7663 2.00000 46 -13.7345 2.00000 47 -13.4371 2.00000 48 -13.3814 2.00000 49 -13.1135 2.00000 50 -13.0715 2.00000 51 -12.8273 2.00000 52 -12.7484 2.00000 53 -12.5666 2.00000 54 -12.5541 2.00000 55 -11.8758 2.00000 56 -11.7890 2.00000 57 -11.6870 2.00000 58 -11.6530 2.00000 59 -11.4578 2.00000 60 -11.3226 2.00000 61 -11.3114 2.00000 62 -11.1354 2.00000 63 -10.9808 2.00000 64 -10.8661 2.00000 65 -10.7973 2.00000 66 -10.7889 2.00000 67 -10.7284 2.00000 68 -10.6679 2.00000 69 -10.6269 2.00000 70 -10.4739 2.00000 71 -10.2525 2.00000 72 -10.2488 2.00000 73 -10.0905 2.00000 74 -10.0778 2.00000 75 -10.0343 2.00000 76 -9.9800 2.00000 77 -9.9672 2.00000 78 -9.9446 2.00000 79 -9.7285 2.00000 80 -9.6906 2.00000 81 -9.6886 2.00000 82 -9.6723 2.00000 83 -9.5539 2.00000 84 -9.5312 2.00000 85 -9.0568 2.00000 86 -9.0100 2.00000 87 -8.7816 2.00000 88 -8.7583 2.00000 89 -8.6301 2.00000 90 -8.5634 2.00000 91 -8.4122 2.00000 92 -8.3886 2.00000 93 -8.3134 2.00000 94 -8.3022 2.00000 95 -8.1894 2.00000 96 -8.1735 2.00000 97 -8.1290 2.00000 98 -8.1024 2.00000 99 -8.0403 2.00000 100 -8.0295 2.00000 101 -7.9876 2.00000 102 -7.9845 2.00000 103 -7.9014 2.00000 104 -7.8690 2.00000 105 -7.7954 2.00000 106 -7.7597 2.00000 107 -7.6780 2.00000 108 -7.6749 2.00000 109 -7.5705 2.00000 110 -7.5640 2.00000 111 -7.5435 2.00000 112 -7.4622 2.00000 113 -7.4460 2.00000 114 -7.4027 2.00000 115 -7.1630 2.00000 116 -7.0223 2.00000 117 -6.9603 2.00000 118 -6.7667 2.00000 119 -6.7439 2.00000 120 -6.6989 2.00000 121 -6.6517 2.00000 122 -6.6464 2.00000 123 -6.4403 2.00000 124 -6.4100 2.00000 125 -6.3771 2.00000 126 -6.2662 2.00000 127 -6.2643 2.00000 128 -6.2416 2.00000 129 -6.2059 2.00000 130 -6.1661 2.00000 131 -6.1011 2.00000 132 -6.0959 2.00000 133 -5.3986 2.00000 134 -5.3219 2.00000 135 -5.2994 2.00000 136 -5.1895 2.00000 137 -4.9919 2.00000 138 -4.9072 2.00000 139 -4.8113 2.00000 140 -4.8097 2.00000 141 -4.5228 2.00000 142 -4.4080 2.00000 143 -4.3660 2.00000 144 -4.3150 2.00000 145 -4.2399 2.00000 146 -4.2168 2.00000 147 -3.9280 2.00000 148 -3.9132 2.00000 149 -3.8108 2.00000 150 -3.7204 2.00000 151 -3.6941 2.00000 152 -3.6937 2.00000 153 -3.4960 2.00000 154 -3.4458 2.00000 155 -2.4217 2.00000 156 -2.3851 2.00000 157 -2.2077 2.00000 158 -2.1349 2.00000 159 -1.9333 2.00000 160 -1.9146 2.00000 161 -0.9101 0.00000 162 -0.7548 0.00000 163 0.1906 0.00000 164 0.3031 0.00000 165 0.8953 0.00000 166 1.0663 0.00000 167 1.5535 0.00000 168 1.6592 0.00000 169 2.0416 0.00000 170 2.0611 0.00000 171 2.0849 0.00000 172 2.2617 0.00000 173 2.4738 0.00000 174 2.5214 0.00000 175 2.6000 0.00000 176 2.6631 0.00000 177 2.8355 0.00000 178 2.8719 0.00000 179 2.9704 0.00000 180 3.1029 0.00000 181 3.1317 0.00000 182 3.1446 0.00000 183 3.2204 0.00000 184 3.2406 0.00000 185 3.3287 0.00000 186 3.3825 0.00000 187 3.6053 0.00000 188 3.6213 0.00000 189 3.6844 0.00000 190 3.7222 0.00000 191 3.8484 0.00000 192 3.8908 0.00000 193 4.1557 0.00000 194 4.1682 0.00000 195 4.3248 0.00000 196 4.3884 0.00000 197 4.4524 0.00000 198 4.4731 0.00000 199 4.6493 0.00000 200 4.6765 0.00000 201 4.7956 0.00000 202 4.8349 0.00000 203 4.8537 0.00000 204 4.9744 0.00000 205 4.9945 0.00000 206 5.0128 0.00000 207 5.0471 0.00000 208 5.2081 0.00000 209 5.2579 0.00000 210 5.3572 0.00000 211 5.3951 0.00000 212 5.4961 0.00000 213 5.5828 0.00000 214 5.6017 0.00000 215 5.6553 0.00000 216 5.6589 0.00000 217 5.6757 0.00000 218 5.7260 0.00000 219 5.7744 0.00000 220 5.8204 0.00000 221 5.8812 0.00000 222 5.8885 0.00000 223 5.9288 0.00000 224 6.0163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.974 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.010 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.017 -0.044 0.014 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.31636 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78648.75423 78993.76068-85547.03106 -390.68077 359.62829 318.82896 Hartree 83401.27708 83721.97305-77771.70109 -200.19603 182.74684 186.84887 E(xc) -1470.60726 -1470.19455 -1473.89376 -0.92046 0.89131 0.87821 Local ************************158950.49725 556.03420 -510.68234 -480.06976 n-local -842.85187 -835.62001 -856.96040 -3.14795 0.66160 1.04240 augment 206.69549 209.09774 220.15769 2.20936 -2.05793 -1.56340 Kinetic 6061.67051 6083.68590 6269.12493 36.92846 -30.94081 -27.08140 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70755 -6.42895 -5.81612 0.05590 -0.17838 0.02860 ------------------------------------------------------------------------------------- Total 3.14348 1.17620 -2.88391 0.28270 0.06859 -1.08753 in kB 2.71346 1.01530 -2.48939 0.24403 0.05920 -0.93875 external pressure = 0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.369E+01 0.278E+01 0.144E+03 -.315E+01 -.219E+01 -.146E+03 -.509E+00 -.619E+00 0.152E+01 0.186E-04 -.279E-04 -.128E-02 0.369E+01 0.278E+01 0.144E+03 -.315E+01 -.219E+01 -.146E+03 -.509E+00 -.619E+00 0.152E+01 0.186E-04 -.279E-04 -.128E-02 -.449E+00 0.877E+00 -.278E+03 0.189E+00 -.146E+01 0.277E+03 0.258E+00 0.608E+00 0.106E+01 0.500E-03 0.292E-04 -.151E-03 -.449E+00 0.877E+00 -.278E+03 0.189E+00 -.146E+01 0.277E+03 0.258E+00 0.608E+00 0.106E+01 0.500E-03 0.292E-04 -.151E-03 -.980E+01 -.808E+01 -.287E+03 0.837E+01 0.957E+01 0.281E+03 0.139E+01 -.146E+01 0.589E+01 0.788E-03 -.700E-04 -.548E-02 0.451E+01 0.267E+01 0.992E+03 -.571E+01 -.558E+01 -.998E+03 0.123E+01 0.285E+01 0.603E+01 -.142E-02 -.535E-03 -.169E-02 -.980E+01 -.808E+01 -.287E+03 0.837E+01 0.957E+01 0.281E+03 0.139E+01 -.146E+01 0.589E+01 0.788E-03 -.700E-04 -.548E-02 0.451E+01 0.267E+01 0.992E+03 -.571E+01 -.558E+01 -.998E+03 0.123E+01 0.285E+01 0.603E+01 -.142E-02 -.535E-03 -.169E-02 -.188E+03 0.109E+03 -.172E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.263E-03 0.222E-03 -.386E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.183E-02 0.236E-02 0.141E-02 -.188E+03 0.109E+03 -.172E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.263E-03 0.222E-03 -.386E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.183E-02 0.236E-02 0.141E-02 -.164E+02 -.909E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.207E+01 -.110E+02 -.303E+02 -.883E-03 0.466E-03 -.304E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.108E-03 -.800E-02 -.569E-02 -.164E+02 -.909E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.207E+01 -.110E+02 -.303E+02 -.883E-03 0.466E-03 -.304E-02 -.169E+02 0.234E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.108E-03 -.800E-02 -.569E-02 0.106E+02 -.202E+03 0.357E+02 -.137E+02 0.243E+03 -.664E+02 0.311E+01 -.408E+02 0.308E+02 -.636E-03 0.164E-02 -.536E-02 0.600E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.217E-02 -.397E-03 0.192E-02 0.106E+02 -.202E+03 0.357E+02 -.137E+02 0.243E+03 -.664E+02 0.311E+01 -.408E+02 0.308E+02 -.636E-03 0.164E-02 -.536E-02 0.600E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.217E-02 -.397E-03 0.192E-02 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.756E+01 0.595E-03 0.178E-02 -.414E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.724E+01 0.274E-02 0.329E-02 0.932E-03 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.756E+01 0.595E-03 0.178E-02 -.414E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.724E+01 0.274E-02 0.329E-02 0.932E-03 -.608E+01 -.143E+02 0.195E+03 -.882E+01 0.835E+01 -.231E+03 0.149E+02 0.596E+01 0.352E+02 0.218E-02 -.206E-02 -.210E-02 0.152E+02 0.272E+02 0.590E+03 -.594E+01 -.384E+02 -.564E+03 -.927E+01 0.112E+02 -.267E+02 0.164E-02 -.179E-02 -.255E-02 -.608E+01 -.143E+02 0.195E+03 -.882E+01 0.835E+01 -.231E+03 0.149E+02 0.596E+01 0.352E+02 0.218E-02 -.206E-02 -.210E-02 0.152E+02 0.272E+02 0.590E+03 -.594E+01 -.384E+02 -.564E+03 -.927E+01 0.112E+02 -.267E+02 0.164E-02 -.179E-02 -.255E-02 -.394E+02 0.416E+02 0.951E+02 0.762E+02 -.493E+02 -.777E+02 -.367E+02 0.769E+01 -.175E+02 -.401E-03 -.491E-02 -.383E-02 0.448E+02 -.542E+02 0.731E+03 -.675E+02 0.611E+02 -.719E+03 0.227E+02 -.693E+01 -.119E+02 -.537E-03 0.360E-03 -.120E-02 -.394E+02 0.416E+02 0.951E+02 0.762E+02 -.493E+02 -.777E+02 -.367E+02 0.769E+01 -.175E+02 -.401E-03 -.491E-02 -.383E-02 0.448E+02 -.542E+02 0.731E+03 -.675E+02 0.611E+02 -.719E+03 0.227E+02 -.693E+01 -.119E+02 -.537E-03 0.360E-03 -.120E-02 0.560E+02 -.317E+02 0.168E+03 -.762E+02 0.399E+02 -.137E+03 0.202E+02 -.816E+01 -.316E+02 -.705E-03 0.148E-02 -.398E-02 -.566E+02 -.893E+01 0.523E+03 0.430E+02 -.379E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.827E-03 0.632E-04 -.337E-02 0.560E+02 -.317E+02 0.168E+03 -.762E+02 0.399E+02 -.137E+03 0.202E+02 -.816E+01 -.316E+02 -.705E-03 0.148E-02 -.398E-02 -.566E+02 -.893E+01 0.523E+03 0.430E+02 -.379E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.827E-03 0.632E-04 -.337E-02 0.429E+01 -.731E+01 -.751E+03 -.225E+02 0.823E+01 0.779E+03 0.182E+02 -.870E+00 -.279E+02 0.140E-02 -.947E-03 0.335E-03 0.323E+02 0.742E+01 -.108E+04 -.531E+02 0.897E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 -.349E-02 -.117E-02 0.329E-02 0.429E+01 -.731E+01 -.751E+03 -.225E+02 0.823E+01 0.779E+03 0.182E+02 -.870E+00 -.279E+02 0.140E-02 -.947E-03 0.335E-03 0.323E+02 0.742E+01 -.108E+04 -.531E+02 0.897E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 -.349E-02 -.117E-02 0.329E-02 0.225E+01 0.178E+01 -.787E+03 0.145E+02 0.791E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.448E-03 0.532E-03 -.556E-03 -.323E+02 0.957E+01 -.108E+04 0.535E+02 0.898E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.991E-04 -.285E-02 -.510E-04 0.225E+01 0.178E+01 -.787E+03 0.145E+02 0.791E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.448E-03 0.532E-03 -.556E-03 -.323E+02 0.957E+01 -.108E+04 0.535E+02 0.898E+01 0.110E+04 -.213E+02 -.185E+02 -.267E+02 0.991E-04 -.285E-02 -.510E-04 -.318E+02 -.365E+02 -.110E+04 0.577E+02 0.447E+02 0.107E+04 -.259E+02 -.819E+01 0.328E+02 -.518E-03 0.871E-03 0.363E-02 0.494E+01 -.106E+02 -.394E+03 -.362E+01 0.261E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 0.976E-03 0.596E-03 -.219E-02 -.318E+02 -.365E+02 -.110E+04 0.577E+02 0.447E+02 0.107E+04 -.259E+02 -.819E+01 0.328E+02 -.518E-03 0.871E-03 0.363E-02 0.494E+01 -.106E+02 -.394E+03 -.362E+01 0.261E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 0.976E-03 0.596E-03 -.219E-02 0.102E+02 -.532E+02 -.241E+02 -.120E+02 0.595E+02 0.292E+02 0.178E+01 -.638E+01 -.506E+01 -.797E-05 0.399E-03 -.155E-03 0.105E+01 0.119E+02 0.173E+03 0.694E+00 -.148E+02 -.178E+03 -.175E+01 0.289E+01 0.453E+01 0.225E-04 0.222E-04 -.174E-04 0.102E+02 -.532E+02 -.241E+02 -.120E+02 0.595E+02 0.292E+02 0.178E+01 -.638E+01 -.506E+01 -.797E-05 0.399E-03 -.155E-03 0.105E+01 0.119E+02 0.173E+03 0.694E+00 -.148E+02 -.178E+03 -.175E+01 0.289E+01 0.453E+01 0.225E-04 0.222E-04 -.174E-04 -.499E+02 0.319E+02 -.526E+01 0.561E+02 -.364E+02 0.861E+01 -.618E+01 0.447E+01 -.332E+01 0.342E-03 -.238E-03 -.336E-03 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.545E+01 -.500E+01 0.220E+01 0.925E-04 -.307E-03 -.202E-03 -.499E+02 0.319E+02 -.526E+01 0.561E+02 -.364E+02 0.861E+01 -.618E+01 0.447E+01 -.332E+01 0.342E-03 -.238E-03 -.336E-03 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.545E+01 -.500E+01 0.220E+01 0.925E-04 -.307E-03 -.202E-03 0.566E+02 0.526E+02 0.488E+02 -.629E+02 -.579E+02 -.509E+02 0.624E+01 0.523E+01 0.206E+01 0.345E-03 -.762E-04 -.444E-03 -.351E+02 -.244E+02 0.113E+03 0.412E+02 0.282E+02 -.113E+03 -.608E+01 -.388E+01 -.289E+00 -.654E-03 -.285E-03 -.235E-03 0.566E+02 0.526E+02 0.488E+02 -.629E+02 -.579E+02 -.509E+02 0.624E+01 0.523E+01 0.206E+01 0.345E-03 -.762E-04 -.444E-03 -.351E+02 -.244E+02 0.113E+03 0.412E+02 0.282E+02 -.113E+03 -.608E+01 -.388E+01 -.289E+00 -.654E-03 -.285E-03 -.235E-03 0.250E+02 -.560E+02 0.249E+02 -.280E+02 0.631E+02 -.257E+02 0.294E+01 -.714E+01 0.872E+00 0.536E-04 -.365E-03 -.593E-03 -.843E+01 0.220E+02 0.190E+03 0.903E+01 -.274E+02 -.195E+03 -.572E+00 0.544E+01 0.477E+01 -.106E-03 0.562E-03 0.236E-03 0.250E+02 -.560E+02 0.249E+02 -.280E+02 0.631E+02 -.257E+02 0.294E+01 -.714E+01 0.872E+00 0.536E-04 -.365E-03 -.593E-03 -.843E+01 0.220E+02 0.190E+03 0.903E+01 -.274E+02 -.195E+03 -.572E+00 0.544E+01 0.477E+01 -.106E-03 0.562E-03 0.236E-03 -.669E+02 -.218E+02 0.761E+02 0.740E+02 0.235E+02 -.793E+02 -.707E+01 -.172E+01 0.327E+01 0.234E-03 0.251E-03 -.727E-03 0.152E+01 -.266E+01 0.163E+03 -.495E+01 0.322E+01 -.167E+03 0.344E+01 -.552E+00 0.474E+01 0.484E-03 0.340E-04 0.780E-04 -.669E+02 -.218E+02 0.761E+02 0.740E+02 0.235E+02 -.793E+02 -.707E+01 -.172E+01 0.327E+01 0.234E-03 0.251E-03 -.727E-03 0.152E+01 -.266E+01 0.163E+03 -.495E+01 0.322E+01 -.167E+03 0.344E+01 -.552E+00 0.474E+01 0.484E-03 0.340E-04 0.780E-04 0.296E+02 0.251E+02 0.823E+02 -.317E+02 -.288E+02 -.861E+02 0.214E+01 0.371E+01 0.379E+01 -.224E-03 0.110E-03 -.607E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 -.995E-04 -.109E-03 -.389E-03 0.296E+02 0.251E+02 0.823E+02 -.317E+02 -.288E+02 -.861E+02 0.214E+01 0.371E+01 0.379E+01 -.224E-03 0.110E-03 -.607E-03 -.595E+02 -.329E+02 0.114E+03 0.663E+02 0.368E+02 -.116E+03 -.686E+01 -.390E+01 0.159E+01 -.995E-04 -.109E-03 -.389E-03 0.271E+01 -.218E+02 -.401E+02 -.388E+01 0.261E+02 0.344E+02 0.116E+01 -.435E+01 0.567E+01 0.105E-03 -.189E-03 -.209E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.271E+00 0.720E+01 0.244E+01 -.160E-03 0.661E-03 0.481E-03 0.271E+01 -.218E+02 -.401E+02 -.388E+01 0.261E+02 0.344E+02 0.116E+01 -.435E+01 0.567E+01 0.105E-03 -.189E-03 -.209E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.271E+00 0.720E+01 0.244E+01 -.160E-03 0.661E-03 0.481E-03 -.501E+02 0.125E+02 -.104E+03 0.565E+02 -.164E+02 0.103E+03 -.633E+01 0.388E+01 0.134E+01 -.566E-03 0.434E-03 -.957E-04 -.513E+02 -.201E+02 -.149E+03 0.576E+02 0.225E+02 0.146E+03 -.631E+01 -.246E+01 0.315E+01 -.708E-03 -.183E-03 0.481E-03 -.501E+02 0.125E+02 -.104E+03 0.565E+02 -.164E+02 0.103E+03 -.633E+01 0.388E+01 0.134E+01 -.566E-03 0.434E-03 -.957E-04 -.513E+02 -.201E+02 -.149E+03 0.576E+02 0.225E+02 0.146E+03 -.631E+01 -.246E+01 0.315E+01 -.708E-03 -.183E-03 0.481E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.459E-05 0.756E-04 -.301E-03 0.510E+02 -.161E+02 -.144E+03 -.574E+02 0.184E+02 0.141E+03 0.641E+01 -.224E+01 0.332E+01 -.279E-03 -.732E-04 -.130E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.459E-05 0.756E-04 -.301E-03 0.510E+02 -.161E+02 -.144E+03 -.574E+02 0.184E+02 0.141E+03 0.641E+01 -.224E+01 0.332E+01 -.279E-03 -.732E-04 -.130E-03 -.341E+01 -.131E+02 -.495E+02 0.449E+01 0.168E+02 0.443E+02 -.110E+01 -.376E+01 0.513E+01 0.763E-04 -.117E-04 -.383E-03 -.133E+02 0.672E+02 -.155E+03 0.135E+02 -.748E+02 0.153E+03 -.140E+00 0.760E+01 0.194E+01 -.666E-04 -.712E-03 -.114E-03 -.341E+01 -.131E+02 -.495E+02 0.449E+01 0.168E+02 0.443E+02 -.110E+01 -.376E+01 0.513E+01 0.763E-04 -.117E-04 -.383E-03 -.133E+02 0.672E+02 -.155E+03 0.135E+02 -.748E+02 0.153E+03 -.140E+00 0.760E+01 0.194E+01 -.666E-04 -.712E-03 -.114E-03 0.652E+02 -.483E+02 -.211E+03 -.718E+02 0.531E+02 0.213E+03 0.660E+01 -.478E+01 -.220E+01 -.152E-03 0.143E-03 0.658E-03 0.377E+02 0.111E+02 -.545E+01 -.443E+02 -.127E+02 0.153E+01 0.663E+01 0.165E+01 0.389E+01 -.211E-03 -.627E-04 -.583E-03 0.652E+02 -.483E+02 -.211E+03 -.718E+02 0.531E+02 0.213E+03 0.660E+01 -.478E+01 -.220E+01 -.152E-03 0.143E-03 0.658E-03 0.377E+02 0.111E+02 -.545E+01 -.443E+02 -.127E+02 0.153E+01 0.663E+01 0.165E+01 0.389E+01 -.211E-03 -.627E-04 -.583E-03 -.153E+02 0.533E+02 -.245E+03 0.168E+02 -.591E+02 0.251E+03 -.154E+01 0.578E+01 -.597E+01 0.172E-03 -.733E-04 0.748E-03 -.330E+02 0.221E+02 -.552E+01 0.393E+02 -.248E+02 0.159E+01 -.632E+01 0.269E+01 0.390E+01 -.152E-04 0.944E-04 -.423E-03 -.153E+02 0.533E+02 -.245E+03 0.168E+02 -.591E+02 0.251E+03 -.154E+01 0.578E+01 -.597E+01 0.172E-03 -.733E-04 0.748E-03 -.330E+02 0.221E+02 -.552E+01 0.393E+02 -.248E+02 0.159E+01 -.632E+01 0.269E+01 0.390E+01 -.152E-04 0.944E-04 -.423E-03 ----------------------------------------------------------------------------------------------- -.307E+01 0.451E+02 0.148E+03 -.284E-13 0.924E-13 0.274E-11 0.308E+01 -.451E+02 -.148E+03 -.370E-02 -.179E-01 -.845E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26189 -0.10511 15.12692 0.031788 -0.006528 -0.006673 3.34334 4.84519 15.12692 0.031788 -0.006528 -0.006673 6.97776 9.12708 21.22793 -0.004329 0.012071 -0.004042 3.37253 4.17678 21.22793 -0.004329 0.012071 -0.004042 3.26183 8.19648 19.01355 -0.028970 0.035545 0.017994 3.79554 1.50617 12.62356 0.032085 -0.063681 -0.028505 6.86707 3.24619 19.01355 -0.028970 0.035545 0.017994 0.19031 6.45646 12.62356 0.032085 -0.063681 -0.028505 0.89869 2.45918 18.77925 0.033160 -0.020340 -0.010753 6.29342 7.38026 12.29829 0.012732 0.007632 0.001526 4.50392 7.40948 18.77925 0.033160 -0.020340 -0.010753 2.68819 2.42996 12.29829 0.012732 0.007632 0.001526 3.36367 8.75013 20.48180 -0.006158 -0.001836 -0.010032 3.89134 0.34092 11.77764 -0.007122 0.054637 0.018945 6.96891 3.79984 20.48180 -0.006158 -0.001836 -0.010032 0.28610 5.29121 11.77764 -0.007122 0.054637 0.018945 3.11181 9.33836 18.14031 0.001976 -0.005569 -0.011344 3.55191 0.99303 14.09653 0.007264 0.015546 0.007338 6.71705 4.38807 18.14031 0.001976 -0.005569 -0.011344 -0.05333 5.94332 14.09653 0.007264 0.015546 0.007338 2.10117 7.27591 18.97911 0.000370 0.004526 -0.012683 5.09105 2.28489 12.69398 -0.034099 0.000368 -0.000638 5.70641 2.32562 18.97911 0.000370 0.004526 -0.012683 1.48582 7.23519 12.69398 -0.034099 0.000368 -0.000638 1.10542 0.61306 16.55709 -0.025392 0.030885 0.009501 5.40847 8.78297 14.20582 -0.018980 0.019318 0.007961 4.71065 5.56335 16.55709 -0.025392 0.030885 0.009501 1.80323 3.83267 14.20582 -0.018980 0.019318 0.007961 1.83608 5.22913 16.62836 0.031499 0.031912 0.016013 4.86613 4.59913 13.88548 -0.011734 -0.014847 0.000348 5.44131 0.27883 16.62836 0.031499 0.031912 0.016013 1.26089 9.54942 13.88548 -0.011734 -0.014847 0.000348 0.51987 7.70789 15.87252 0.019699 0.001282 -0.026306 6.70548 1.90188 14.61621 0.008254 -0.007008 0.024963 4.12511 2.75760 15.87252 0.019699 0.001282 -0.026306 3.10025 6.85217 14.61621 0.008254 -0.007008 0.024963 1.29225 0.57957 20.64891 -0.019416 0.038182 0.008768 1.28822 7.88528 22.00391 -0.005212 0.014930 -0.011708 4.89749 5.52986 20.64891 -0.019416 0.038182 0.008768 4.89345 2.93498 22.00391 -0.005212 0.014930 -0.011708 1.80763 5.50454 20.79024 -0.018013 0.000208 -0.021377 1.85520 2.92103 21.98430 -0.002404 0.010013 0.001461 5.41286 0.55425 20.79024 -0.018013 0.000208 -0.021377 5.46043 7.87133 21.98430 -0.002404 0.010013 0.001461 3.47409 5.10944 23.15531 -0.001441 -0.018457 0.003290 3.31630 3.34683 19.41251 -0.015057 -0.011943 -0.017821 7.07932 0.15914 23.15531 -0.001441 -0.018457 0.003290 6.92154 8.29712 19.41251 -0.015057 -0.011943 -0.017821 0.91063 1.34847 17.16498 0.014699 -0.018267 -0.004616 5.73667 8.24996 13.36964 0.000005 0.010393 -0.009258 4.51587 6.29876 17.16498 0.014699 -0.018267 -0.004616 2.13144 3.29967 13.36964 0.000005 0.010393 -0.009258 1.82701 0.10056 16.96684 0.026139 -0.024529 0.010302 4.71278 9.42850 13.91343 0.025009 -0.003347 0.001135 5.43224 5.05086 16.96684 0.026139 -0.024529 0.010302 1.10754 4.47821 13.91343 0.025009 -0.003347 0.001135 1.10185 4.63755 16.38572 -0.026927 -0.041351 -0.032567 5.71640 5.12759 13.91768 0.008516 -0.005516 -0.006086 4.70708 9.58785 16.38572 -0.026927 -0.041351 -0.032567 2.11117 0.17730 13.91768 0.008516 -0.005516 -0.006086 1.44424 6.13280 16.50734 0.018445 -0.025995 0.004373 4.95952 3.84060 13.23602 0.015087 0.010300 0.007872 5.04947 1.18251 16.50734 0.018445 -0.025995 0.004373 1.35428 8.79090 13.23602 0.015087 0.010300 0.007872 1.39438 7.91527 15.46497 -0.024117 -0.002501 0.016025 6.09961 2.01013 13.78000 -0.003972 0.000363 -0.010494 4.99961 2.96497 15.46497 -0.024117 -0.002501 0.016025 2.49437 6.96043 13.78000 -0.003972 0.000363 -0.010494 0.15967 7.03018 15.16109 -0.001730 0.001201 0.023733 0.33024 2.37851 14.40963 -0.009956 0.000101 0.001793 3.76490 2.07988 15.16109 -0.001730 0.001201 0.023733 3.93548 7.32881 14.40963 -0.009956 0.000101 0.001793 1.13951 1.18064 19.85748 -0.011391 -0.024445 0.004217 1.26073 6.94754 21.67309 -0.004668 -0.012450 0.006766 4.74474 6.13094 19.85748 -0.011391 -0.024445 0.004217 4.86597 1.99725 21.67309 -0.004668 -0.012450 0.006766 2.12451 0.06821 20.45875 0.006287 -0.028307 -0.018537 2.12952 8.20412 21.57041 -0.008548 0.006436 0.010689 5.72975 5.01851 20.45875 0.006287 -0.028307 -0.018537 5.73475 3.25382 21.57041 -0.008548 0.006436 0.010689 0.99680 4.96432 20.56571 -0.008058 0.001451 -0.010731 1.01377 3.20793 21.53585 0.017548 0.008756 0.029154 4.60204 0.01402 20.56571 -0.008058 0.001451 -0.010731 4.61901 8.15822 21.53585 0.017548 0.008756 0.029154 1.97371 6.10589 19.97862 -0.008870 -0.010417 0.014507 1.86988 1.96631 21.72685 -0.008122 -0.031062 -0.013243 5.57894 1.15560 19.97862 -0.008870 -0.010417 0.014507 5.47511 6.91660 21.72685 -0.008122 -0.031062 -0.013243 2.70792 5.64143 23.42985 -0.001004 0.021686 0.009635 2.48779 3.13074 18.92004 0.024345 0.016698 0.002434 6.31316 0.69114 23.42985 -0.001004 0.021686 0.009635 6.09303 8.08103 18.92004 0.024345 0.016698 0.002434 0.02092 -0.49793 23.85662 -0.010969 0.007512 0.003279 0.49605 7.95567 18.92036 -0.008248 0.016444 0.003395 3.62615 4.45236 23.85662 -0.010969 0.007512 0.003279 4.10129 3.00538 18.92036 -0.008248 0.016444 0.003395 ----------------------------------------------------------------------------------- total drift: 0.004411 0.006700 -0.005421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7570303528 eV energy without entropy= -504.7570303463 energy(sigma->0) = -504.75703035 d Force = 0.2795092E-03[ 0.514E-04, 0.508E-03] d Energy = 0.3230929E-03-0.436E-04 d Force = 0.1960474E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1960473E+01 0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6766133E-03 (-0.4877509E-02) number of electron 319.9999997 magnetization augmentation part 24.2928076 magnetization free energy = -0.499441354600E+03 energy without entropy= -0.499441354594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8577671E-04 (-0.1006387E-03) number of electron 319.9999997 magnetization augmentation part 24.2928705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 0.9362 free energy = -0.499441440377E+03 energy without entropy= -0.499441440371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5338079E-05 (-0.1866496E-05) number of electron 319.9999997 magnetization augmentation part 24.2928705 magnetization free energy = -0.499441435039E+03 energy without entropy= -0.499441435033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6490 2 -41.6490 3 -44.6060 4 -44.6060 5-100.1073 6 -96.0128 7-100.1073 8 -96.0128 9 -79.8822 10 -75.6755 11 -79.8822 12 -75.6755 13 -80.2028 14 -75.2816 15 -80.2028 16 -75.2816 17 -79.4399 18 -76.1563 19 -79.4399 20 -76.1563 21 -79.7872 22 -75.9169 23 -79.7872 24 -75.9169 25 -78.5639 26 -77.0846 27 -78.5639 28 -77.0846 29 -78.3730 30 -76.6646 31 -78.3730 32 -76.6646 33 -77.5239 34 -77.2588 35 -77.5239 36 -77.2588 37 -80.7570 38 -80.7599 39 -80.7570 40 -80.7599 41 -80.7156 42 -80.5648 43 -80.7156 44 -80.5648 45 -81.6570 46 -79.9067 47 -81.6570 48 -79.9067 49 -42.4939 50 -39.3849 51 -42.4939 52 -39.3849 53 -42.3660 54 -40.5024 55 -42.3660 56 -40.5024 57 -42.3057 58 -39.8524 59 -42.3057 60 -39.8524 61 -41.7320 62 -39.7610 63 -41.7320 64 -39.7610 65 -41.3443 66 -39.7139 67 -41.3443 68 -39.7139 69 -39.9637 70 -40.9697 71 -39.9637 72 -40.9697 73 -43.7890 74 -44.1964 75 -43.7890 76 -44.1964 77 -44.1331 78 -44.1507 79 -44.1331 80 -44.1507 81 -44.0516 82 -44.0602 83 -44.0516 84 -44.0602 85 -43.4426 86 -44.0917 87 -43.4426 88 -44.0917 89 -45.5213 90 -43.2807 91 -45.5213 92 -43.2807 93 -45.4733 94 -43.2571 95 -45.4733 96 -43.2571 E-fermi : -1.7145 XC(G=0): -4.2425 alpha+bet : -3.1374 Fermi energy: -1.7144595363 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5581 2.00000 2 -28.5404 2.00000 3 -26.3673 2.00000 4 -26.3577 2.00000 5 -25.7348 2.00000 6 -25.6428 2.00000 7 -25.5283 2.00000 8 -25.4500 2.00000 9 -25.4319 2.00000 10 -25.2025 2.00000 11 -25.0764 2.00000 12 -25.0306 2.00000 13 -24.6415 2.00000 14 -24.6310 2.00000 15 -24.4182 2.00000 16 -24.4145 2.00000 17 -24.3942 2.00000 18 -24.3923 2.00000 19 -24.3416 2.00000 20 -24.3351 2.00000 21 -24.1670 2.00000 22 -24.0623 2.00000 23 -23.3242 2.00000 24 -23.3028 2.00000 25 -23.1043 2.00000 26 -23.1038 2.00000 27 -22.1345 2.00000 28 -22.1334 2.00000 29 -21.8086 2.00000 30 -21.8006 2.00000 31 -21.6115 2.00000 32 -21.5310 2.00000 33 -21.3132 2.00000 34 -21.2013 2.00000 35 -20.3556 2.00000 36 -20.2938 2.00000 37 -20.2642 2.00000 38 -20.2334 2.00000 39 -20.0841 2.00000 40 -20.0125 2.00000 41 -14.8694 2.00000 42 -14.4754 2.00000 43 -14.2202 2.00000 44 -14.1964 2.00000 45 -13.8795 2.00000 46 -13.7466 2.00000 47 -13.4910 2.00000 48 -13.1481 2.00000 49 -12.9776 2.00000 50 -12.8823 2.00000 51 -12.8709 2.00000 52 -12.8262 2.00000 53 -12.6031 2.00000 54 -12.5822 2.00000 55 -12.0878 2.00000 56 -11.8633 2.00000 57 -11.7825 2.00000 58 -11.6370 2.00000 59 -11.5837 2.00000 60 -11.3404 2.00000 61 -11.2969 2.00000 62 -11.2390 2.00000 63 -11.0045 2.00000 64 -10.8182 2.00000 65 -10.8025 2.00000 66 -10.7568 2.00000 67 -10.6808 2.00000 68 -10.6791 2.00000 69 -10.6100 2.00000 70 -10.4863 2.00000 71 -10.4360 2.00000 72 -10.2414 2.00000 73 -10.1671 2.00000 74 -10.0528 2.00000 75 -10.0356 2.00000 76 -10.0194 2.00000 77 -9.9670 2.00000 78 -9.7711 2.00000 79 -9.7672 2.00000 80 -9.7581 2.00000 81 -9.7273 2.00000 82 -9.6150 2.00000 83 -9.6116 2.00000 84 -9.4797 2.00000 85 -9.1692 2.00000 86 -8.8952 2.00000 87 -8.7166 2.00000 88 -8.7157 2.00000 89 -8.5187 2.00000 90 -8.5026 2.00000 91 -8.5016 2.00000 92 -8.3696 2.00000 93 -8.3689 2.00000 94 -8.3440 2.00000 95 -8.2179 2.00000 96 -8.1392 2.00000 97 -8.0935 2.00000 98 -8.0499 2.00000 99 -7.9910 2.00000 100 -7.9872 2.00000 101 -7.9204 2.00000 102 -7.9162 2.00000 103 -7.9084 2.00000 104 -7.8551 2.00000 105 -7.8331 2.00000 106 -7.7879 2.00000 107 -7.7649 2.00000 108 -7.7512 2.00000 109 -7.7381 2.00000 110 -7.5325 2.00000 111 -7.5117 2.00000 112 -7.4632 2.00000 113 -7.4528 2.00000 114 -7.3097 2.00000 115 -7.1160 2.00000 116 -6.9255 2.00000 117 -6.8005 2.00000 118 -6.7587 2.00000 119 -6.7555 2.00000 120 -6.7165 2.00000 121 -6.7014 2.00000 122 -6.6923 2.00000 123 -6.4727 2.00000 124 -6.4603 2.00000 125 -6.3523 2.00000 126 -6.3258 2.00000 127 -6.2544 2.00000 128 -6.2481 2.00000 129 -6.2042 2.00000 130 -6.0542 2.00000 131 -6.0372 2.00000 132 -5.9998 2.00000 133 -5.3963 2.00000 134 -5.3037 2.00000 135 -5.3030 2.00000 136 -5.2007 2.00000 137 -4.9977 2.00000 138 -4.9375 2.00000 139 -4.8178 2.00000 140 -4.7409 2.00000 141 -4.4878 2.00000 142 -4.4782 2.00000 143 -4.4064 2.00000 144 -4.2621 2.00000 145 -4.2566 2.00000 146 -4.1343 2.00000 147 -3.9127 2.00000 148 -3.8852 2.00000 149 -3.7967 2.00000 150 -3.7785 2.00000 151 -3.6842 2.00000 152 -3.6591 2.00000 153 -3.5654 2.00000 154 -3.4237 2.00000 155 -2.4407 2.00000 156 -2.3816 2.00000 157 -2.2296 2.00000 158 -2.1287 2.00000 159 -1.9318 2.00000 160 -1.9077 2.00000 161 -1.5253 0.00000 162 -0.3259 0.00000 163 -0.0197 0.00000 164 0.3533 0.00000 165 1.0586 0.00000 166 1.2273 0.00000 167 1.4584 0.00000 168 1.8369 0.00000 169 1.9333 0.00000 170 1.9694 0.00000 171 1.9788 0.00000 172 2.1907 0.00000 173 2.4376 0.00000 174 2.5114 0.00000 175 2.6690 0.00000 176 2.7470 0.00000 177 2.8309 0.00000 178 2.9398 0.00000 179 2.9607 0.00000 180 2.9733 0.00000 181 2.9989 0.00000 182 3.1526 0.00000 183 3.1535 0.00000 184 3.2532 0.00000 185 3.3245 0.00000 186 3.4826 0.00000 187 3.5625 0.00000 188 3.7336 0.00000 189 3.7422 0.00000 190 3.7555 0.00000 191 3.7951 0.00000 192 3.9287 0.00000 193 4.1171 0.00000 194 4.1176 0.00000 195 4.1484 0.00000 196 4.2086 0.00000 197 4.2954 0.00000 198 4.4522 0.00000 199 4.4846 0.00000 200 4.6329 0.00000 201 4.7054 0.00000 202 4.8731 0.00000 203 4.9569 0.00000 204 5.0062 0.00000 205 5.1894 0.00000 206 5.2217 0.00000 207 5.2747 0.00000 208 5.2937 0.00000 209 5.3213 0.00000 210 5.3395 0.00000 211 5.4507 0.00000 212 5.4892 0.00000 213 5.5406 0.00000 214 5.5818 0.00000 215 5.6422 0.00000 216 5.6614 0.00000 217 5.7332 0.00000 218 5.7843 0.00000 219 5.7942 0.00000 220 5.8728 0.00000 221 5.8947 0.00000 222 5.9486 0.00000 223 5.9634 0.00000 224 6.0618 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5514 2.00000 2 -28.5426 2.00000 3 -26.3645 2.00000 4 -26.3597 2.00000 5 -25.7167 2.00000 6 -25.6725 2.00000 7 -25.5060 2.00000 8 -25.4686 2.00000 9 -25.3862 2.00000 10 -25.2719 2.00000 11 -25.0695 2.00000 12 -25.0479 2.00000 13 -24.6983 2.00000 14 -24.6840 2.00000 15 -24.4604 2.00000 16 -24.4462 2.00000 17 -24.4081 2.00000 18 -24.3970 2.00000 19 -24.2327 2.00000 20 -24.1975 2.00000 21 -24.1462 2.00000 22 -24.0658 2.00000 23 -23.3194 2.00000 24 -23.3086 2.00000 25 -23.1047 2.00000 26 -23.1045 2.00000 27 -22.1308 2.00000 28 -22.1298 2.00000 29 -21.8395 2.00000 30 -21.8388 2.00000 31 -21.5659 2.00000 32 -21.5252 2.00000 33 -21.2755 2.00000 34 -21.2230 2.00000 35 -20.3374 2.00000 36 -20.3019 2.00000 37 -20.2680 2.00000 38 -20.2571 2.00000 39 -20.0606 2.00000 40 -20.0249 2.00000 41 -14.8495 2.00000 42 -14.6763 2.00000 43 -14.2147 2.00000 44 -14.2024 2.00000 45 -13.8818 2.00000 46 -13.7999 2.00000 47 -13.3463 2.00000 48 -13.3023 2.00000 49 -13.1149 2.00000 50 -13.0380 2.00000 51 -12.7943 2.00000 52 -12.7667 2.00000 53 -12.5789 2.00000 54 -12.5167 2.00000 55 -11.9960 2.00000 56 -11.9367 2.00000 57 -11.5985 2.00000 58 -11.5180 2.00000 59 -11.4973 2.00000 60 -11.2980 2.00000 61 -11.2505 2.00000 62 -11.2361 2.00000 63 -10.9688 2.00000 64 -10.8389 2.00000 65 -10.8201 2.00000 66 -10.7651 2.00000 67 -10.7102 2.00000 68 -10.6506 2.00000 69 -10.5972 2.00000 70 -10.5082 2.00000 71 -10.3092 2.00000 72 -10.2355 2.00000 73 -10.1132 2.00000 74 -10.0701 2.00000 75 -10.0356 2.00000 76 -9.9902 2.00000 77 -9.9766 2.00000 78 -9.9567 2.00000 79 -9.7641 2.00000 80 -9.7469 2.00000 81 -9.6968 2.00000 82 -9.5942 2.00000 83 -9.5590 2.00000 84 -9.4573 2.00000 85 -9.1144 2.00000 86 -8.8888 2.00000 87 -8.8164 2.00000 88 -8.7357 2.00000 89 -8.5826 2.00000 90 -8.5598 2.00000 91 -8.4042 2.00000 92 -8.3793 2.00000 93 -8.3389 2.00000 94 -8.2984 2.00000 95 -8.2227 2.00000 96 -8.1313 2.00000 97 -8.0911 2.00000 98 -8.0793 2.00000 99 -8.0551 2.00000 100 -8.0425 2.00000 101 -8.0225 2.00000 102 -7.9863 2.00000 103 -7.9451 2.00000 104 -7.8374 2.00000 105 -7.8296 2.00000 106 -7.7804 2.00000 107 -7.7215 2.00000 108 -7.7198 2.00000 109 -7.6685 2.00000 110 -7.5141 2.00000 111 -7.4958 2.00000 112 -7.4858 2.00000 113 -7.4512 2.00000 114 -7.4438 2.00000 115 -7.0634 2.00000 116 -7.0212 2.00000 117 -6.8243 2.00000 118 -6.8087 2.00000 119 -6.7387 2.00000 120 -6.7226 2.00000 121 -6.6635 2.00000 122 -6.6090 2.00000 123 -6.4219 2.00000 124 -6.3960 2.00000 125 -6.3495 2.00000 126 -6.3468 2.00000 127 -6.2813 2.00000 128 -6.2287 2.00000 129 -6.2046 2.00000 130 -6.1657 2.00000 131 -6.1154 2.00000 132 -6.0880 2.00000 133 -5.3796 2.00000 134 -5.3394 2.00000 135 -5.2992 2.00000 136 -5.2162 2.00000 137 -4.9758 2.00000 138 -4.9397 2.00000 139 -4.8039 2.00000 140 -4.7711 2.00000 141 -4.4897 2.00000 142 -4.4776 2.00000 143 -4.3527 2.00000 144 -4.2940 2.00000 145 -4.2595 2.00000 146 -4.2108 2.00000 147 -3.9283 2.00000 148 -3.9210 2.00000 149 -3.7638 2.00000 150 -3.7530 2.00000 151 -3.6835 2.00000 152 -3.6817 2.00000 153 -3.5193 2.00000 154 -3.4492 2.00000 155 -2.4117 2.00000 156 -2.3840 2.00000 157 -2.2010 2.00000 158 -2.1510 2.00000 159 -1.9328 2.00000 160 -1.9215 2.00000 161 -1.1747 0.00000 162 -0.4538 0.00000 163 0.3235 0.00000 164 0.3748 0.00000 165 0.7826 0.00000 166 1.1210 0.00000 167 1.5503 0.00000 168 1.5739 0.00000 169 1.7427 0.00000 170 1.8520 0.00000 171 2.1756 0.00000 172 2.3252 0.00000 173 2.4349 0.00000 174 2.4627 0.00000 175 2.5820 0.00000 176 2.7062 0.00000 177 2.7519 0.00000 178 2.9058 0.00000 179 3.0286 0.00000 180 3.0698 0.00000 181 3.1267 0.00000 182 3.1397 0.00000 183 3.2705 0.00000 184 3.3351 0.00000 185 3.3566 0.00000 186 3.4735 0.00000 187 3.5027 0.00000 188 3.7123 0.00000 189 3.7246 0.00000 190 3.8319 0.00000 191 3.8810 0.00000 192 4.0464 0.00000 193 4.1421 0.00000 194 4.1924 0.00000 195 4.2587 0.00000 196 4.3541 0.00000 197 4.4833 0.00000 198 4.5143 0.00000 199 4.5954 0.00000 200 4.6309 0.00000 201 4.7824 0.00000 202 4.8036 0.00000 203 4.8836 0.00000 204 4.9566 0.00000 205 4.9890 0.00000 206 5.1149 0.00000 207 5.1469 0.00000 208 5.1928 0.00000 209 5.3023 0.00000 210 5.4139 0.00000 211 5.4172 0.00000 212 5.5118 0.00000 213 5.5155 0.00000 214 5.5375 0.00000 215 5.6388 0.00000 216 5.6525 0.00000 217 5.7580 0.00000 218 5.7850 0.00000 219 5.8083 0.00000 220 5.8401 0.00000 221 5.9178 0.00000 222 5.9229 0.00000 223 6.0161 0.00000 224 6.0240 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5493 2.00000 2 -28.5493 2.00000 3 -26.3624 2.00000 4 -26.3624 2.00000 5 -25.6833 2.00000 6 -25.6833 2.00000 7 -25.5481 2.00000 8 -25.5481 2.00000 9 -25.2325 2.00000 10 -25.2325 2.00000 11 -25.0905 2.00000 12 -25.0905 2.00000 13 -24.6341 2.00000 14 -24.6341 2.00000 15 -24.4061 2.00000 16 -24.4061 2.00000 17 -24.4033 2.00000 18 -24.4033 2.00000 19 -24.3393 2.00000 20 -24.3393 2.00000 21 -24.1100 2.00000 22 -24.1100 2.00000 23 -23.3138 2.00000 24 -23.3138 2.00000 25 -23.1042 2.00000 26 -23.1042 2.00000 27 -22.1340 2.00000 28 -22.1340 2.00000 29 -21.8061 2.00000 30 -21.8061 2.00000 31 -21.5688 2.00000 32 -21.5688 2.00000 33 -21.2615 2.00000 34 -21.2615 2.00000 35 -20.3211 2.00000 36 -20.3211 2.00000 37 -20.2475 2.00000 38 -20.2475 2.00000 39 -20.0496 2.00000 40 -20.0496 2.00000 41 -14.7239 2.00000 42 -14.7239 2.00000 43 -14.2091 2.00000 44 -14.2091 2.00000 45 -13.6423 2.00000 46 -13.6423 2.00000 47 -13.4521 2.00000 48 -13.4521 2.00000 49 -12.9240 2.00000 50 -12.9240 2.00000 51 -12.8601 2.00000 52 -12.8601 2.00000 53 -12.6308 2.00000 54 -12.6308 2.00000 55 -11.9297 2.00000 56 -11.9297 2.00000 57 -11.6419 2.00000 58 -11.6419 2.00000 59 -11.5006 2.00000 60 -11.5006 2.00000 61 -11.2853 2.00000 62 -11.2853 2.00000 63 -10.8937 2.00000 64 -10.8937 2.00000 65 -10.7728 2.00000 66 -10.7728 2.00000 67 -10.7356 2.00000 68 -10.7356 2.00000 69 -10.5974 2.00000 70 -10.5974 2.00000 71 -10.3032 2.00000 72 -10.3032 2.00000 73 -10.0922 2.00000 74 -10.0922 2.00000 75 -10.0141 2.00000 76 -10.0141 2.00000 77 -9.8512 2.00000 78 -9.8512 2.00000 79 -9.7323 2.00000 80 -9.7323 2.00000 81 -9.6973 2.00000 82 -9.6973 2.00000 83 -9.5745 2.00000 84 -9.5745 2.00000 85 -8.9835 2.00000 86 -8.9835 2.00000 87 -8.7185 2.00000 88 -8.7185 2.00000 89 -8.5250 2.00000 90 -8.5250 2.00000 91 -8.4620 2.00000 92 -8.4620 2.00000 93 -8.3487 2.00000 94 -8.3487 2.00000 95 -8.1649 2.00000 96 -8.1649 2.00000 97 -8.0705 2.00000 98 -8.0705 2.00000 99 -8.0368 2.00000 100 -8.0368 2.00000 101 -7.9530 2.00000 102 -7.9530 2.00000 103 -7.8633 2.00000 104 -7.8633 2.00000 105 -7.7726 2.00000 106 -7.7726 2.00000 107 -7.7439 2.00000 108 -7.7439 2.00000 109 -7.5523 2.00000 110 -7.5523 2.00000 111 -7.4861 2.00000 112 -7.4861 2.00000 113 -7.4402 2.00000 114 -7.4402 2.00000 115 -7.0710 2.00000 116 -7.0710 2.00000 117 -6.8559 2.00000 118 -6.8559 2.00000 119 -6.7226 2.00000 120 -6.7226 2.00000 121 -6.6660 2.00000 122 -6.6660 2.00000 123 -6.4207 2.00000 124 -6.4207 2.00000 125 -6.3279 2.00000 126 -6.3279 2.00000 127 -6.2322 2.00000 128 -6.2322 2.00000 129 -6.1461 2.00000 130 -6.1461 2.00000 131 -6.0341 2.00000 132 -6.0341 2.00000 133 -5.3273 2.00000 134 -5.3273 2.00000 135 -5.2408 2.00000 136 -5.2408 2.00000 137 -4.9827 2.00000 138 -4.9827 2.00000 139 -4.7759 2.00000 140 -4.7759 2.00000 141 -4.4701 2.00000 142 -4.4701 2.00000 143 -4.3089 2.00000 144 -4.3089 2.00000 145 -4.2430 2.00000 146 -4.2430 2.00000 147 -3.9167 2.00000 148 -3.9167 2.00000 149 -3.7565 2.00000 150 -3.7565 2.00000 151 -3.7008 2.00000 152 -3.7008 2.00000 153 -3.4868 2.00000 154 -3.4868 2.00000 155 -2.4028 2.00000 156 -2.4028 2.00000 157 -2.1787 2.00000 158 -2.1787 2.00000 159 -1.9257 2.00000 160 -1.9257 2.00000 161 -1.1058 0.00000 162 -1.1058 0.00000 163 0.3959 0.00000 164 0.3959 0.00000 165 1.2202 0.00000 166 1.2202 0.00000 167 1.5759 0.00000 168 1.5759 0.00000 169 1.8658 0.00000 170 1.8658 0.00000 171 2.1179 0.00000 172 2.1179 0.00000 173 2.4363 0.00000 174 2.4363 0.00000 175 2.6294 0.00000 176 2.6294 0.00000 177 2.8873 0.00000 178 2.8873 0.00000 179 3.0147 0.00000 180 3.0147 0.00000 181 3.0885 0.00000 182 3.0885 0.00000 183 3.2199 0.00000 184 3.2199 0.00000 185 3.3800 0.00000 186 3.3800 0.00000 187 3.5764 0.00000 188 3.5764 0.00000 189 3.7533 0.00000 190 3.7533 0.00000 191 3.9281 0.00000 192 3.9281 0.00000 193 4.2721 0.00000 194 4.2721 0.00000 195 4.4090 0.00000 196 4.4090 0.00000 197 4.4954 0.00000 198 4.4954 0.00000 199 4.5910 0.00000 200 4.5910 0.00000 201 4.7616 0.00000 202 4.7616 0.00000 203 4.9548 0.00000 204 4.9548 0.00000 205 4.9940 0.00000 206 4.9940 0.00000 207 5.1588 0.00000 208 5.1588 0.00000 209 5.1729 0.00000 210 5.1729 0.00000 211 5.4094 0.00000 212 5.4094 0.00000 213 5.5411 0.00000 214 5.5411 0.00000 215 5.5936 0.00000 216 5.5936 0.00000 217 5.6704 0.00000 218 5.6704 0.00000 219 5.8009 0.00000 220 5.8009 0.00000 221 5.8947 0.00000 222 5.8947 0.00000 223 5.9359 0.00000 224 5.9359 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5471 2.00000 2 -28.5469 2.00000 3 -26.3633 2.00000 4 -26.3607 2.00000 5 -25.6776 2.00000 6 -25.6655 2.00000 7 -25.5717 2.00000 8 -25.5632 2.00000 9 -25.2285 2.00000 10 -25.2120 2.00000 11 -25.1117 2.00000 12 -25.1034 2.00000 13 -24.7010 2.00000 14 -24.7003 2.00000 15 -24.4568 2.00000 16 -24.4449 2.00000 17 -24.4029 2.00000 18 -24.4020 2.00000 19 -24.2190 2.00000 20 -24.2170 2.00000 21 -24.1006 2.00000 22 -24.0974 2.00000 23 -23.3204 2.00000 24 -23.3072 2.00000 25 -23.1060 2.00000 26 -23.1039 2.00000 27 -22.1324 2.00000 28 -22.1285 2.00000 29 -21.8485 2.00000 30 -21.8354 2.00000 31 -21.5522 2.00000 32 -21.5245 2.00000 33 -21.2795 2.00000 34 -21.2275 2.00000 35 -20.3388 2.00000 36 -20.3026 2.00000 37 -20.2649 2.00000 38 -20.2584 2.00000 39 -20.0661 2.00000 40 -20.0189 2.00000 41 -14.8097 2.00000 42 -14.7491 2.00000 43 -14.2189 2.00000 44 -14.1996 2.00000 45 -13.7643 2.00000 46 -13.7338 2.00000 47 -13.4359 2.00000 48 -13.3796 2.00000 49 -13.1120 2.00000 50 -13.0701 2.00000 51 -12.8262 2.00000 52 -12.7469 2.00000 53 -12.5658 2.00000 54 -12.5527 2.00000 55 -11.8745 2.00000 56 -11.7878 2.00000 57 -11.6862 2.00000 58 -11.6525 2.00000 59 -11.4567 2.00000 60 -11.3226 2.00000 61 -11.3103 2.00000 62 -11.1348 2.00000 63 -10.9796 2.00000 64 -10.8656 2.00000 65 -10.7967 2.00000 66 -10.7879 2.00000 67 -10.7272 2.00000 68 -10.6668 2.00000 69 -10.6257 2.00000 70 -10.4727 2.00000 71 -10.2514 2.00000 72 -10.2481 2.00000 73 -10.0898 2.00000 74 -10.0777 2.00000 75 -10.0337 2.00000 76 -9.9801 2.00000 77 -9.9669 2.00000 78 -9.9442 2.00000 79 -9.7292 2.00000 80 -9.6906 2.00000 81 -9.6882 2.00000 82 -9.6731 2.00000 83 -9.5550 2.00000 84 -9.5314 2.00000 85 -9.0568 2.00000 86 -9.0097 2.00000 87 -8.7801 2.00000 88 -8.7571 2.00000 89 -8.6293 2.00000 90 -8.5626 2.00000 91 -8.4110 2.00000 92 -8.3879 2.00000 93 -8.3123 2.00000 94 -8.3008 2.00000 95 -8.1886 2.00000 96 -8.1728 2.00000 97 -8.1282 2.00000 98 -8.1015 2.00000 99 -8.0398 2.00000 100 -8.0289 2.00000 101 -7.9868 2.00000 102 -7.9838 2.00000 103 -7.9008 2.00000 104 -7.8678 2.00000 105 -7.7945 2.00000 106 -7.7593 2.00000 107 -7.6775 2.00000 108 -7.6745 2.00000 109 -7.5692 2.00000 110 -7.5636 2.00000 111 -7.5426 2.00000 112 -7.4609 2.00000 113 -7.4446 2.00000 114 -7.4012 2.00000 115 -7.1625 2.00000 116 -7.0224 2.00000 117 -6.9595 2.00000 118 -6.7663 2.00000 119 -6.7432 2.00000 120 -6.6996 2.00000 121 -6.6525 2.00000 122 -6.6486 2.00000 123 -6.4403 2.00000 124 -6.4083 2.00000 125 -6.3757 2.00000 126 -6.2667 2.00000 127 -6.2641 2.00000 128 -6.2409 2.00000 129 -6.2051 2.00000 130 -6.1668 2.00000 131 -6.1007 2.00000 132 -6.0947 2.00000 133 -5.3975 2.00000 134 -5.3206 2.00000 135 -5.2981 2.00000 136 -5.1885 2.00000 137 -4.9916 2.00000 138 -4.9068 2.00000 139 -4.8114 2.00000 140 -4.8096 2.00000 141 -4.5231 2.00000 142 -4.4078 2.00000 143 -4.3659 2.00000 144 -4.3145 2.00000 145 -4.2398 2.00000 146 -4.2164 2.00000 147 -3.9287 2.00000 148 -3.9142 2.00000 149 -3.8118 2.00000 150 -3.7206 2.00000 151 -3.6941 2.00000 152 -3.6940 2.00000 153 -3.4976 2.00000 154 -3.4480 2.00000 155 -2.4202 2.00000 156 -2.3842 2.00000 157 -2.2102 2.00000 158 -2.1366 2.00000 159 -1.9344 2.00000 160 -1.9158 2.00000 161 -0.9100 0.00000 162 -0.7546 0.00000 163 0.1909 0.00000 164 0.3035 0.00000 165 0.8959 0.00000 166 1.0670 0.00000 167 1.5537 0.00000 168 1.6598 0.00000 169 2.0429 0.00000 170 2.0620 0.00000 171 2.0862 0.00000 172 2.2634 0.00000 173 2.4737 0.00000 174 2.5226 0.00000 175 2.6025 0.00000 176 2.6639 0.00000 177 2.8367 0.00000 178 2.8740 0.00000 179 2.9702 0.00000 180 3.1036 0.00000 181 3.1326 0.00000 182 3.1456 0.00000 183 3.2223 0.00000 184 3.2411 0.00000 185 3.3293 0.00000 186 3.3843 0.00000 187 3.6058 0.00000 188 3.6220 0.00000 189 3.6857 0.00000 190 3.7227 0.00000 191 3.8504 0.00000 192 3.8925 0.00000 193 4.1561 0.00000 194 4.1694 0.00000 195 4.3255 0.00000 196 4.3891 0.00000 197 4.4534 0.00000 198 4.4740 0.00000 199 4.6500 0.00000 200 4.6771 0.00000 201 4.7954 0.00000 202 4.8353 0.00000 203 4.8537 0.00000 204 4.9745 0.00000 205 4.9951 0.00000 206 5.0132 0.00000 207 5.0471 0.00000 208 5.2080 0.00000 209 5.2583 0.00000 210 5.3572 0.00000 211 5.3954 0.00000 212 5.4966 0.00000 213 5.5828 0.00000 214 5.6016 0.00000 215 5.6555 0.00000 216 5.6590 0.00000 217 5.6757 0.00000 218 5.7271 0.00000 219 5.7750 0.00000 220 5.8212 0.00000 221 5.8812 0.00000 222 5.8881 0.00000 223 5.9293 0.00000 224 6.0160 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.974 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.010 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.005 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.017 -0.044 0.014 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.044 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.31622 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78647.13415 78993.81916-85545.74549 -391.19474 360.87556 318.81061 Hartree 83401.11840 83722.23701-77771.62735 -200.53210 183.29007 186.85030 E(xc) -1470.60857 -1470.19059 -1473.88771 -0.92117 0.89466 0.87922 Local ************************158949.34272 556.84338 -512.34903 -480.05182 n-local -842.86871 -835.61060 -856.95066 -3.14278 0.68133 1.04539 augment 206.71169 209.09677 220.14621 2.21260 -2.06401 -1.56408 Kinetic 6061.91558 6083.61347 6268.91104 36.96324 -31.06870 -27.10327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70711 -6.42950 -5.81668 0.05553 -0.17746 0.02812 ------------------------------------------------------------------------------------- Total 3.13404 1.16927 -2.88927 0.28396 0.08242 -1.10552 in kB 2.70531 1.00932 -2.49403 0.24511 0.07115 -0.95429 external pressure = 0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.373E+01 0.275E+01 0.145E+03 -.318E+01 -.216E+01 -.146E+03 -.517E+00 -.619E+00 0.152E+01 0.353E-04 0.456E-03 -.228E-02 0.373E+01 0.275E+01 0.145E+03 -.318E+01 -.216E+01 -.146E+03 -.517E+00 -.619E+00 0.152E+01 0.353E-04 0.456E-03 -.228E-02 -.438E+00 0.856E+00 -.278E+03 0.179E+00 -.145E+01 0.277E+03 0.257E+00 0.609E+00 0.106E+01 -.945E-04 0.729E-03 0.648E-03 -.438E+00 0.856E+00 -.278E+03 0.179E+00 -.145E+01 0.277E+03 0.257E+00 0.609E+00 0.106E+01 -.945E-04 0.729E-03 0.648E-03 -.993E+01 -.806E+01 -.287E+03 0.850E+01 0.954E+01 0.281E+03 0.141E+01 -.146E+01 0.589E+01 0.123E-02 0.109E-02 0.462E-02 0.451E+01 0.280E+01 0.992E+03 -.571E+01 -.569E+01 -.998E+03 0.123E+01 0.285E+01 0.604E+01 0.339E-03 -.504E-02 -.345E-02 -.993E+01 -.806E+01 -.287E+03 0.850E+01 0.954E+01 0.281E+03 0.141E+01 -.146E+01 0.589E+01 0.123E-02 0.109E-02 0.462E-02 0.451E+01 0.280E+01 0.992E+03 -.571E+01 -.569E+01 -.998E+03 0.123E+01 0.285E+01 0.604E+01 0.339E-03 -.504E-02 -.345E-02 -.188E+03 0.109E+03 -.172E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.559E-02 0.282E-02 0.433E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.634E-02 -.258E-02 -.848E-02 -.188E+03 0.109E+03 -.172E+03 0.223E+03 -.131E+03 0.161E+03 -.354E+02 0.221E+02 0.104E+02 -.559E-02 0.282E-02 0.433E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.339E+02 -.252E+02 0.188E+02 -.634E-02 -.258E-02 -.848E-02 -.164E+02 -.908E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.207E+01 -.110E+02 -.303E+02 0.724E-02 -.150E-02 0.714E-02 -.168E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.116E-02 -.753E-02 0.540E-02 -.164E+02 -.908E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.207E+01 -.110E+02 -.303E+02 0.724E-02 -.150E-02 0.714E-02 -.168E+02 0.235E+03 0.125E+04 0.203E+02 -.277E+03 -.128E+04 -.341E+01 0.423E+02 0.326E+02 0.116E-02 -.753E-02 0.540E-02 0.105E+02 -.202E+03 0.357E+02 -.135E+02 0.243E+03 -.665E+02 0.310E+01 -.408E+02 0.308E+02 -.508E-02 -.407E-02 0.986E-02 0.601E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.241E-03 -.736E-02 -.128E-01 0.105E+02 -.202E+03 0.357E+02 -.135E+02 0.243E+03 -.665E+02 0.310E+01 -.408E+02 0.308E+02 -.508E-02 -.407E-02 0.986E-02 0.601E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.492E+01 0.133E+02 -.294E+02 -.241E-03 -.736E-02 -.128E-01 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.757E+01 0.126E-02 -.108E-01 0.185E-01 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.723E+01 0.779E-02 -.372E-02 -.442E-02 0.175E+03 0.145E+03 -.241E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.757E+01 0.126E-02 -.108E-01 0.185E-01 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.723E+01 0.779E-02 -.372E-02 -.442E-02 -.607E+01 -.143E+02 0.195E+03 -.883E+01 0.833E+01 -.231E+03 0.149E+02 0.596E+01 0.352E+02 0.143E-02 0.490E-03 -.193E-01 0.152E+02 0.272E+02 0.590E+03 -.599E+01 -.384E+02 -.564E+03 -.926E+01 0.112E+02 -.267E+02 -.417E-02 0.195E-02 0.133E-03 -.607E+01 -.143E+02 0.195E+03 -.883E+01 0.833E+01 -.231E+03 0.149E+02 0.596E+01 0.352E+02 0.143E-02 0.490E-03 -.193E-01 0.152E+02 0.272E+02 0.590E+03 -.599E+01 -.384E+02 -.564E+03 -.926E+01 0.112E+02 -.267E+02 -.417E-02 0.195E-02 0.133E-03 -.394E+02 0.417E+02 0.951E+02 0.761E+02 -.494E+02 -.776E+02 -.367E+02 0.772E+01 -.175E+02 -.838E-02 0.103E-01 -.507E-02 0.447E+02 -.543E+02 0.731E+03 -.675E+02 0.611E+02 -.719E+03 0.227E+02 -.692E+01 -.119E+02 0.865E-03 0.102E-01 -.153E-01 -.394E+02 0.417E+02 0.951E+02 0.761E+02 -.494E+02 -.776E+02 -.367E+02 0.772E+01 -.175E+02 -.838E-02 0.103E-01 -.507E-02 0.447E+02 -.543E+02 0.731E+03 -.675E+02 0.611E+02 -.719E+03 0.227E+02 -.692E+01 -.119E+02 0.865E-03 0.102E-01 -.153E-01 0.560E+02 -.316E+02 0.168E+03 -.762E+02 0.398E+02 -.137E+03 0.202E+02 -.815E+01 -.316E+02 -.145E-02 -.600E-02 -.210E-02 -.565E+02 -.894E+01 0.523E+03 0.430E+02 -.378E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.492E-03 0.360E-02 -.127E-01 0.560E+02 -.316E+02 0.168E+03 -.762E+02 0.398E+02 -.137E+03 0.202E+02 -.815E+01 -.316E+02 -.145E-02 -.600E-02 -.210E-02 -.565E+02 -.894E+01 0.523E+03 0.430E+02 -.378E+01 -.497E+03 0.135E+02 0.127E+02 -.266E+02 0.492E-03 0.360E-02 -.127E-01 0.430E+01 -.729E+01 -.751E+03 -.225E+02 0.823E+01 0.779E+03 0.182E+02 -.886E+00 -.279E+02 -.361E-02 -.872E-02 -.235E-02 0.322E+02 0.746E+01 -.108E+04 -.530E+02 0.890E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 0.177E-01 0.178E-02 -.645E-02 0.430E+01 -.729E+01 -.751E+03 -.225E+02 0.823E+01 0.779E+03 0.182E+02 -.886E+00 -.279E+02 -.361E-02 -.872E-02 -.235E-02 0.322E+02 0.746E+01 -.108E+04 -.530E+02 0.890E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 0.177E-01 0.178E-02 -.645E-02 0.223E+01 0.182E+01 -.787E+03 0.145E+02 0.766E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.512E-02 -.904E-02 0.175E-02 -.322E+02 0.953E+01 -.108E+04 0.535E+02 0.899E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.132E-02 0.594E-02 0.692E-02 0.223E+01 0.182E+01 -.787E+03 0.145E+02 0.766E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.512E-02 -.904E-02 0.175E-02 -.322E+02 0.953E+01 -.108E+04 0.535E+02 0.899E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.132E-02 0.594E-02 0.692E-02 -.317E+02 -.365E+02 -.110E+04 0.575E+02 0.446E+02 0.107E+04 -.258E+02 -.813E+01 0.328E+02 0.127E-01 0.131E-01 0.781E-03 0.498E+01 -.106E+02 -.394E+03 -.366E+01 0.260E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 -.180E-02 0.517E-03 0.305E-02 -.317E+02 -.365E+02 -.110E+04 0.575E+02 0.446E+02 0.107E+04 -.258E+02 -.813E+01 0.328E+02 0.127E-01 0.131E-01 0.781E-03 0.498E+01 -.106E+02 -.394E+03 -.366E+01 0.260E+02 0.419E+03 -.134E+01 -.155E+02 -.244E+02 -.180E-02 0.517E-03 0.305E-02 0.102E+02 -.532E+02 -.242E+02 -.119E+02 0.596E+02 0.292E+02 0.178E+01 -.639E+01 -.507E+01 -.281E-03 0.420E-03 -.113E-02 0.104E+01 0.119E+02 0.173E+03 0.711E+00 -.148E+02 -.178E+03 -.175E+01 0.289E+01 0.454E+01 -.540E-03 0.135E-03 -.102E-02 0.102E+02 -.532E+02 -.242E+02 -.119E+02 0.596E+02 0.292E+02 0.178E+01 -.639E+01 -.507E+01 -.281E-03 0.420E-03 -.113E-02 0.104E+01 0.119E+02 0.173E+03 0.711E+00 -.148E+02 -.178E+03 -.175E+01 0.289E+01 0.454E+01 -.540E-03 0.135E-03 -.102E-02 -.499E+02 0.319E+02 -.522E+01 0.561E+02 -.364E+02 0.857E+01 -.617E+01 0.447E+01 -.332E+01 -.288E-06 0.219E-04 -.113E-02 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.545E+01 -.500E+01 0.220E+01 -.344E-03 -.260E-05 -.105E-02 -.499E+02 0.319E+02 -.522E+01 0.561E+02 -.364E+02 0.857E+01 -.617E+01 0.447E+01 -.332E+01 -.288E-06 0.219E-04 -.113E-02 0.417E+02 -.234E+02 0.134E+03 -.471E+02 0.284E+02 -.137E+03 0.545E+01 -.500E+01 0.220E+01 -.344E-03 -.260E-05 -.105E-02 0.565E+02 0.526E+02 0.489E+02 -.628E+02 -.578E+02 -.510E+02 0.623E+01 0.522E+01 0.207E+01 -.414E-03 0.518E-03 -.889E-03 -.351E+02 -.244E+02 0.113E+03 0.412E+02 0.283E+02 -.113E+03 -.608E+01 -.388E+01 -.286E+00 -.522E-04 0.190E-03 -.165E-02 0.565E+02 0.526E+02 0.489E+02 -.628E+02 -.578E+02 -.510E+02 0.623E+01 0.522E+01 0.207E+01 -.414E-03 0.518E-03 -.889E-03 -.351E+02 -.244E+02 0.113E+03 0.412E+02 0.283E+02 -.113E+03 -.608E+01 -.388E+01 -.286E+00 -.522E-04 0.190E-03 -.165E-02 0.250E+02 -.560E+02 0.249E+02 -.280E+02 0.632E+02 -.257E+02 0.294E+01 -.715E+01 0.870E+00 -.295E-03 0.960E-04 -.659E-03 -.846E+01 0.220E+02 0.190E+03 0.906E+01 -.274E+02 -.195E+03 -.575E+00 0.544E+01 0.477E+01 0.510E-03 0.606E-03 -.143E-02 0.250E+02 -.560E+02 0.249E+02 -.280E+02 0.632E+02 -.257E+02 0.294E+01 -.715E+01 0.870E+00 -.295E-03 0.960E-04 -.659E-03 -.846E+01 0.220E+02 0.190E+03 0.906E+01 -.274E+02 -.195E+03 -.575E+00 0.544E+01 0.477E+01 0.510E-03 0.606E-03 -.143E-02 -.670E+02 -.218E+02 0.761E+02 0.740E+02 0.235E+02 -.794E+02 -.708E+01 -.172E+01 0.327E+01 0.468E-03 -.227E-03 -.839E-03 0.151E+01 -.265E+01 0.163E+03 -.493E+01 0.320E+01 -.168E+03 0.344E+01 -.550E+00 0.474E+01 0.426E-03 0.154E-03 -.120E-02 -.670E+02 -.218E+02 0.761E+02 0.740E+02 0.235E+02 -.794E+02 -.708E+01 -.172E+01 0.327E+01 0.468E-03 -.227E-03 -.839E-03 0.151E+01 -.265E+01 0.163E+03 -.493E+01 0.320E+01 -.168E+03 0.344E+01 -.550E+00 0.474E+01 0.426E-03 0.154E-03 -.120E-02 0.296E+02 0.251E+02 0.823E+02 -.317E+02 -.288E+02 -.860E+02 0.215E+01 0.371E+01 0.379E+01 0.244E-04 -.189E-03 -.477E-03 -.595E+02 -.329E+02 0.114E+03 0.664E+02 0.368E+02 -.116E+03 -.686E+01 -.391E+01 0.159E+01 0.253E-04 0.209E-03 -.130E-02 0.296E+02 0.251E+02 0.823E+02 -.317E+02 -.288E+02 -.860E+02 0.215E+01 0.371E+01 0.379E+01 0.244E-04 -.189E-03 -.477E-03 -.595E+02 -.329E+02 0.114E+03 0.664E+02 0.368E+02 -.116E+03 -.686E+01 -.391E+01 0.159E+01 0.253E-04 0.209E-03 -.130E-02 0.273E+01 -.218E+02 -.401E+02 -.390E+01 0.262E+02 0.344E+02 0.116E+01 -.435E+01 0.567E+01 -.356E-03 -.570E-03 0.159E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.269E+00 0.719E+01 0.244E+01 0.120E-02 0.152E-04 -.364E-04 0.273E+01 -.218E+02 -.401E+02 -.390E+01 0.262E+02 0.344E+02 0.116E+01 -.435E+01 0.567E+01 -.356E-03 -.570E-03 0.159E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.269E+00 0.719E+01 0.244E+01 0.120E-02 0.152E-04 -.364E-04 -.500E+02 0.125E+02 -.104E+03 0.564E+02 -.164E+02 0.103E+03 -.632E+01 0.388E+01 0.135E+01 -.235E-03 -.427E-03 0.202E-03 -.513E+02 -.201E+02 -.149E+03 0.576E+02 0.226E+02 0.146E+03 -.631E+01 -.246E+01 0.314E+01 0.352E-03 -.329E-03 0.342E-03 -.500E+02 0.125E+02 -.104E+03 0.564E+02 -.164E+02 0.103E+03 -.632E+01 0.388E+01 0.135E+01 -.235E-03 -.427E-03 0.202E-03 -.513E+02 -.201E+02 -.149E+03 0.576E+02 0.226E+02 0.146E+03 -.631E+01 -.246E+01 0.314E+01 0.352E-03 -.329E-03 0.342E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.593E-03 -.530E-03 0.489E-03 0.510E+02 -.161E+02 -.144E+03 -.574E+02 0.184E+02 0.141E+03 0.641E+01 -.224E+01 0.332E+01 -.367E-03 0.810E-03 0.530E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.593E-03 -.530E-03 0.489E-03 0.510E+02 -.161E+02 -.144E+03 -.574E+02 0.184E+02 0.141E+03 0.641E+01 -.224E+01 0.332E+01 -.367E-03 0.810E-03 0.530E-03 -.343E+01 -.131E+02 -.494E+02 0.450E+01 0.169E+02 0.443E+02 -.110E+01 -.376E+01 0.514E+01 0.448E-03 -.518E-04 0.268E-03 -.134E+02 0.671E+02 -.155E+03 0.135E+02 -.748E+02 0.153E+03 -.142E+00 0.759E+01 0.193E+01 -.272E-03 0.321E-03 0.978E-03 -.343E+01 -.131E+02 -.494E+02 0.450E+01 0.169E+02 0.443E+02 -.110E+01 -.376E+01 0.514E+01 0.448E-03 -.518E-04 0.268E-03 -.134E+02 0.671E+02 -.155E+03 0.135E+02 -.748E+02 0.153E+03 -.142E+00 0.759E+01 0.193E+01 -.272E-03 0.321E-03 0.978E-03 0.651E+02 -.484E+02 -.211E+03 -.717E+02 0.532E+02 0.213E+03 0.660E+01 -.479E+01 -.221E+01 0.698E-03 0.525E-03 0.354E-03 0.378E+02 0.110E+02 -.542E+01 -.443E+02 -.127E+02 0.149E+01 0.663E+01 0.165E+01 0.390E+01 0.134E-03 0.150E-03 0.500E-03 0.651E+02 -.484E+02 -.211E+03 -.717E+02 0.532E+02 0.213E+03 0.660E+01 -.479E+01 -.221E+01 0.698E-03 0.525E-03 0.354E-03 0.378E+02 0.110E+02 -.542E+01 -.443E+02 -.127E+02 0.149E+01 0.663E+01 0.165E+01 0.390E+01 0.134E-03 0.150E-03 0.500E-03 -.153E+02 0.533E+02 -.245E+03 0.168E+02 -.590E+02 0.251E+03 -.154E+01 0.577E+01 -.597E+01 0.987E-03 0.693E-03 0.483E-03 -.330E+02 0.221E+02 -.552E+01 0.393E+02 -.248E+02 0.159E+01 -.632E+01 0.268E+01 0.390E+01 -.117E-03 -.107E-03 0.485E-03 -.153E+02 0.533E+02 -.245E+03 0.168E+02 -.590E+02 0.251E+03 -.154E+01 0.577E+01 -.597E+01 0.987E-03 0.693E-03 0.483E-03 -.330E+02 0.221E+02 -.552E+01 0.393E+02 -.248E+02 0.159E+01 -.632E+01 0.268E+01 0.390E+01 -.117E-03 -.107E-03 0.485E-03 ----------------------------------------------------------------------------------------------- -.327E+01 0.449E+02 0.148E+03 -.568E-13 0.153E-12 -.834E-12 0.323E+01 -.449E+02 -.148E+03 0.489E-01 -.219E-01 -.793E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.26130 -0.10518 15.12681 0.025719 -0.006616 -0.002371 3.34394 4.84511 15.12681 0.025719 -0.006616 -0.002371 6.97750 9.12725 21.22798 -0.004744 0.010714 -0.003808 3.37227 4.17696 21.22798 -0.004744 0.010714 -0.003808 3.26182 8.19683 19.01330 -0.023282 0.024739 0.016204 3.79563 1.50585 12.62334 0.025707 -0.037532 -0.011356 6.86706 3.24654 19.01330 -0.023282 0.024739 0.016204 0.19040 6.45614 12.62334 0.025707 -0.037532 -0.011356 0.89881 2.45916 18.77919 0.024314 -0.012544 -0.008435 6.29362 7.38031 12.29848 0.013708 0.002634 -0.001397 4.50404 7.40945 18.77919 0.024314 -0.012544 -0.008435 2.68838 2.43002 12.29848 0.013708 0.002634 -0.001397 3.36324 8.75025 20.48159 -0.005049 0.000361 -0.010774 3.89129 0.34107 11.77730 -0.005556 0.040355 0.011645 6.96847 3.79995 20.48159 -0.005049 0.000361 -0.010774 0.28606 5.29137 11.77730 -0.005556 0.040355 0.011645 3.11205 9.33859 18.13992 0.004276 -0.002058 -0.012369 3.55192 0.99319 14.09670 0.007823 0.009939 -0.000082 6.71729 4.38830 18.13992 0.004276 -0.002058 -0.012369 -0.05331 5.94348 14.09670 0.007823 0.009939 -0.000082 2.10107 7.27639 18.97837 0.000227 0.003556 -0.012452 5.09088 2.28499 12.69399 -0.028544 -0.003442 -0.001520 5.70631 2.32609 18.97837 0.000227 0.003556 -0.012452 1.48565 7.23528 12.69399 -0.028544 -0.003442 -0.001520 1.10542 0.61294 16.55765 -0.013881 0.016361 0.009567 5.40856 8.78297 14.20564 -0.017274 0.021907 0.014204 4.71066 5.56324 16.55765 -0.013881 0.016361 0.009567 1.80333 3.83267 14.20564 -0.017274 0.021907 0.014204 1.83633 5.22869 16.62837 0.022691 0.015621 0.011913 4.86616 4.59883 13.88581 -0.006064 -0.011728 -0.000666 5.44157 0.27840 16.62837 0.022691 0.015621 0.011913 1.26093 9.54913 13.88581 -0.006064 -0.011728 -0.000666 0.51988 7.70807 15.87245 0.012088 0.000403 -0.022697 6.70549 1.90170 14.61641 0.004627 -0.007549 0.019858 4.12512 2.75778 15.87245 0.012088 0.000403 -0.022697 3.10025 6.85200 14.61641 0.004627 -0.007549 0.019858 1.29236 0.57979 20.64919 -0.013876 0.031174 0.010583 1.28764 7.88520 22.00425 -0.007393 0.010843 -0.011410 4.89760 5.53008 20.64919 -0.013876 0.031174 0.010583 4.89287 2.93491 22.00425 -0.007393 0.010843 -0.011410 1.80743 5.50494 20.79022 -0.018592 0.001096 -0.021546 1.85507 2.92072 21.98406 0.001756 -0.003450 -0.000063 5.41266 0.55464 20.79022 -0.018592 0.001096 -0.021546 5.46031 7.87101 21.98406 0.001756 -0.003450 -0.000063 3.47355 5.10903 23.15541 -0.003730 -0.017133 0.003182 3.31640 3.34696 19.41252 -0.014292 -0.010722 -0.018342 7.07878 0.15874 23.15541 -0.003730 -0.017133 0.003182 6.92164 8.29726 19.41252 -0.014292 -0.010722 -0.018342 0.91114 1.34831 17.16546 0.012453 -0.011015 0.000946 5.73676 8.25012 13.36972 0.002014 0.006580 -0.014103 4.51637 6.29860 17.16546 0.012453 -0.011015 0.000946 2.13153 3.29982 13.36972 0.002014 0.006580 -0.014103 1.82719 0.10012 16.96729 0.017914 -0.017829 0.005539 4.71308 9.42861 13.91327 0.022808 -0.001712 0.000839 5.43243 5.05042 16.96729 0.017914 -0.017829 0.005539 1.10785 4.47831 13.91327 0.022808 -0.001712 0.000839 1.10201 4.63713 16.38468 -0.015387 -0.030551 -0.028669 5.71639 5.12731 13.91762 0.010052 -0.002185 -0.004031 4.70724 9.58743 16.38468 -0.015387 -0.030551 -0.028669 2.11115 0.17702 13.91762 0.010052 -0.002185 -0.004031 1.44485 6.13243 16.50764 0.016096 -0.022949 0.003330 4.95977 3.84068 13.23618 0.012422 0.004725 0.004649 5.05008 1.18213 16.50764 0.016096 -0.022949 0.003330 1.35454 8.79097 13.23618 0.012422 0.004725 0.004649 1.39414 7.91553 15.46482 -0.018040 -0.002867 0.013337 6.09969 2.00984 13.77995 -0.003527 0.000457 -0.007407 4.99938 2.96523 15.46482 -0.018040 -0.002867 0.013337 2.49445 6.96013 13.77995 -0.003527 0.000457 -0.007407 0.15945 7.03020 15.16124 0.000508 0.002300 0.023460 0.33010 2.37842 14.40971 -0.007126 0.001497 0.001612 3.76469 2.07991 15.16124 0.000508 0.002300 0.023460 3.93533 7.32872 14.40971 -0.007126 0.001497 0.001612 1.13950 1.18055 19.85768 -0.012063 -0.020975 0.001174 1.26050 6.94739 21.67319 -0.004103 -0.006891 0.007774 4.74473 6.13084 19.85768 -0.012063 -0.020975 0.001174 4.86573 1.99710 21.67319 -0.004103 -0.006891 0.007774 2.12430 0.06773 20.45851 0.002505 -0.024776 -0.016386 2.12895 8.20446 21.57110 -0.009186 0.004492 0.010545 5.72953 5.01803 20.45851 0.002505 -0.024776 -0.016386 5.73418 3.25417 21.57110 -0.009186 0.004492 0.010545 0.99663 4.96464 20.56567 -0.007723 0.001693 -0.010504 1.01380 3.20733 21.53545 0.013374 0.010808 0.027408 4.60186 0.01434 20.56567 -0.007723 0.001693 -0.010504 4.61903 8.15762 21.53545 0.013374 0.010808 0.027408 1.97356 6.10618 19.97856 -0.009121 -0.009931 0.013624 1.87000 1.96564 21.72666 -0.008824 -0.018292 -0.011110 5.57880 1.15588 19.97856 -0.009121 -0.009931 0.013624 5.47523 6.91593 21.72666 -0.008824 -0.018292 -0.011110 2.70829 5.64227 23.43014 -0.000376 0.020669 0.009334 2.48804 3.13132 18.91963 0.023394 0.016377 0.003208 6.31353 0.69197 23.43014 -0.000376 0.020669 0.009334 6.09327 8.08162 18.91963 0.023394 0.016377 0.003208 0.02044 -0.49778 23.85719 -0.011182 0.006727 0.003490 0.49615 7.95604 18.92017 -0.007540 0.016718 0.004073 3.62567 4.45252 23.85719 -0.011182 0.006727 0.003490 4.10139 3.00575 18.92017 -0.007540 0.016718 0.004073 ----------------------------------------------------------------------------------- total drift: -0.000161 -0.004607 0.002771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7576529645 eV energy without entropy= -504.7576529587 energy(sigma->0) = -504.75765296 d Force = 0.6118655E-03[ 0.561E-03, 0.663E-03] d Energy = 0.6226117E-03-0.107E-04 d Force = 0.2760322E+00[ 0.277E+00, 0.275E+00] d Ewald = 0.2760317E+00 0.522E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000623 1 .order -0.000612 -0.000663 -0.000561 (g-gl).g = 0.418E-02 g.g = 0.433E-02 gl.gl = 0.274E-02 g(Force) = 0.433E-02 g(Stress)= 0.000E+00 ortho = 0.143E-03 gamma = 1.52734 trial = 0.14572 opt step = 0.58287 (harmonic = 0.94561) maximal distance =0.00334277 next E = -504.759181 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8190416E-03 (-0.4351001E-01) number of electron 319.9999997 magnetization augmentation part 24.2925100 magnetization free energy = -0.499442259419E+03 energy without entropy= -0.499442259413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7213667E-03 (-0.8665058E-03) number of electron 319.9999997 magnetization augmentation part 24.2926769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 0.9452 free energy = -0.499442980785E+03 energy without entropy= -0.499442980780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5095115E-04 (-0.1765462E-04) number of electron 319.9999997 magnetization augmentation part 24.2925712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 1.1118 1.5583 free energy = -0.499442929834E+03 energy without entropy= -0.499442929829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1500368E-04 (-0.1135711E-04) number of electron 319.9999997 magnetization augmentation part 24.2925349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 2.1520 0.9850 0.9850 free energy = -0.499442914831E+03 energy without entropy= -0.499442914825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1867957E-06 (-0.2067279E-05) number of electron 319.9999997 magnetization augmentation part 24.2925349 magnetization free energy = -0.499442915017E+03 energy without entropy= -0.499442915012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6447 2 -41.6447 3 -44.6062 4 -44.6062 5-100.1019 6 -96.0120 7-100.1019 8 -96.0120 9 -79.8718 10 -75.6681 11 -79.8718 12 -75.6681 13 -80.2015 14 -75.2943 15 -80.2015 16 -75.2943 17 -79.4367 18 -76.1508 19 -79.4367 20 -76.1508 21 -79.7797 22 -75.9136 23 -79.7797 24 -75.9136 25 -78.5568 26 -77.0840 27 -78.5568 28 -77.0840 29 -78.3661 30 -76.6705 31 -78.3661 32 -76.6705 33 -77.5169 34 -77.2572 35 -77.5169 36 -77.2572 37 -80.7553 38 -80.7587 39 -80.7553 40 -80.7587 41 -80.7194 42 -80.5596 43 -80.7194 44 -80.5596 45 -81.6577 46 -79.9021 47 -81.6577 48 -79.9021 49 -42.4927 50 -39.3893 51 -42.4927 52 -39.3893 53 -42.3497 54 -40.5049 55 -42.3497 56 -40.5049 57 -42.2872 58 -39.8576 59 -42.2872 60 -39.8576 61 -41.7322 62 -39.7695 63 -41.7322 64 -39.7695 65 -41.3442 66 -39.7091 67 -41.3442 68 -39.7091 69 -39.9562 70 -40.9712 71 -39.9562 72 -40.9712 73 -43.7894 74 -44.1898 75 -43.7894 76 -44.1898 77 -44.1244 78 -44.1535 79 -44.1244 80 -44.1535 81 -44.0526 82 -44.0608 83 -44.0526 84 -44.0608 85 -43.4443 86 -44.0739 87 -43.4443 88 -44.0739 89 -45.5206 90 -43.2755 91 -45.5206 92 -43.2755 93 -45.4743 94 -43.2509 95 -45.4743 96 -43.2509 E-fermi : -1.7161 XC(G=0): -4.2406 alpha+bet : -3.1374 Fermi energy: -1.7160597073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5501 2.00000 2 -28.5324 2.00000 3 -26.3669 2.00000 4 -26.3574 2.00000 5 -25.7326 2.00000 6 -25.6410 2.00000 7 -25.5265 2.00000 8 -25.4474 2.00000 9 -25.4269 2.00000 10 -25.1994 2.00000 11 -25.0723 2.00000 12 -25.0261 2.00000 13 -24.6359 2.00000 14 -24.6258 2.00000 15 -24.4146 2.00000 16 -24.4071 2.00000 17 -24.3924 2.00000 18 -24.3849 2.00000 19 -24.3365 2.00000 20 -24.3299 2.00000 21 -24.1653 2.00000 22 -24.0598 2.00000 23 -23.3161 2.00000 24 -23.2945 2.00000 25 -23.0943 2.00000 26 -23.0940 2.00000 27 -22.1307 2.00000 28 -22.1294 2.00000 29 -21.8071 2.00000 30 -21.7989 2.00000 31 -21.6133 2.00000 32 -21.5332 2.00000 33 -21.3208 2.00000 34 -21.2100 2.00000 35 -20.3594 2.00000 36 -20.3047 2.00000 37 -20.2598 2.00000 38 -20.2286 2.00000 39 -20.0835 2.00000 40 -20.0070 2.00000 41 -14.8635 2.00000 42 -14.4701 2.00000 43 -14.2220 2.00000 44 -14.1983 2.00000 45 -13.8746 2.00000 46 -13.7427 2.00000 47 -13.4867 2.00000 48 -13.1435 2.00000 49 -12.9753 2.00000 50 -12.8754 2.00000 51 -12.8634 2.00000 52 -12.8233 2.00000 53 -12.5985 2.00000 54 -12.5785 2.00000 55 -12.0835 2.00000 56 -11.8586 2.00000 57 -11.7785 2.00000 58 -11.6321 2.00000 59 -11.5788 2.00000 60 -11.3398 2.00000 61 -11.2985 2.00000 62 -11.2350 2.00000 63 -11.0001 2.00000 64 -10.8139 2.00000 65 -10.7962 2.00000 66 -10.7522 2.00000 67 -10.6783 2.00000 68 -10.6719 2.00000 69 -10.6051 2.00000 70 -10.4823 2.00000 71 -10.4320 2.00000 72 -10.2388 2.00000 73 -10.1655 2.00000 74 -10.0520 2.00000 75 -10.0335 2.00000 76 -10.0202 2.00000 77 -9.9634 2.00000 78 -9.7710 2.00000 79 -9.7644 2.00000 80 -9.7569 2.00000 81 -9.7293 2.00000 82 -9.6137 2.00000 83 -9.6091 2.00000 84 -9.4787 2.00000 85 -9.1675 2.00000 86 -8.8902 2.00000 87 -8.7148 2.00000 88 -8.7120 2.00000 89 -8.5160 2.00000 90 -8.4993 2.00000 91 -8.4976 2.00000 92 -8.3671 2.00000 93 -8.3643 2.00000 94 -8.3407 2.00000 95 -8.2151 2.00000 96 -8.1371 2.00000 97 -8.0908 2.00000 98 -8.0474 2.00000 99 -7.9849 2.00000 100 -7.9848 2.00000 101 -7.9165 2.00000 102 -7.9129 2.00000 103 -7.9049 2.00000 104 -7.8502 2.00000 105 -7.8311 2.00000 106 -7.7858 2.00000 107 -7.7615 2.00000 108 -7.7472 2.00000 109 -7.7353 2.00000 110 -7.5280 2.00000 111 -7.5037 2.00000 112 -7.4562 2.00000 113 -7.4486 2.00000 114 -7.3044 2.00000 115 -7.1125 2.00000 116 -6.9211 2.00000 117 -6.8016 2.00000 118 -6.7592 2.00000 119 -6.7554 2.00000 120 -6.7143 2.00000 121 -6.7048 2.00000 122 -6.6888 2.00000 123 -6.4704 2.00000 124 -6.4635 2.00000 125 -6.3468 2.00000 126 -6.3216 2.00000 127 -6.2507 2.00000 128 -6.2434 2.00000 129 -6.1999 2.00000 130 -6.0481 2.00000 131 -6.0368 2.00000 132 -5.9942 2.00000 133 -5.3898 2.00000 134 -5.2981 2.00000 135 -5.2964 2.00000 136 -5.1939 2.00000 137 -4.9941 2.00000 138 -4.9331 2.00000 139 -4.8162 2.00000 140 -4.7406 2.00000 141 -4.4856 2.00000 142 -4.4768 2.00000 143 -4.4036 2.00000 144 -4.2597 2.00000 145 -4.2537 2.00000 146 -4.1320 2.00000 147 -3.9148 2.00000 148 -3.8863 2.00000 149 -3.7978 2.00000 150 -3.7773 2.00000 151 -3.6841 2.00000 152 -3.6602 2.00000 153 -3.5699 2.00000 154 -3.4270 2.00000 155 -2.4362 2.00000 156 -2.3767 2.00000 157 -2.2361 2.00000 158 -2.1332 2.00000 159 -1.9344 2.00000 160 -1.9103 2.00000 161 -1.5258 0.00000 162 -0.3261 0.00000 163 -0.0197 0.00000 164 0.3527 0.00000 165 1.0574 0.00000 166 1.2283 0.00000 167 1.4601 0.00000 168 1.8371 0.00000 169 1.9309 0.00000 170 1.9688 0.00000 171 1.9806 0.00000 172 2.1941 0.00000 173 2.4402 0.00000 174 2.5130 0.00000 175 2.6750 0.00000 176 2.7446 0.00000 177 2.8295 0.00000 178 2.9459 0.00000 179 2.9594 0.00000 180 2.9777 0.00000 181 3.0016 0.00000 182 3.1525 0.00000 183 3.1607 0.00000 184 3.2539 0.00000 185 3.3262 0.00000 186 3.4847 0.00000 187 3.5669 0.00000 188 3.7359 0.00000 189 3.7475 0.00000 190 3.7567 0.00000 191 3.7997 0.00000 192 3.9282 0.00000 193 4.1192 0.00000 194 4.1195 0.00000 195 4.1481 0.00000 196 4.2110 0.00000 197 4.3005 0.00000 198 4.4541 0.00000 199 4.4958 0.00000 200 4.6305 0.00000 201 4.7053 0.00000 202 4.8807 0.00000 203 4.9548 0.00000 204 5.0091 0.00000 205 5.1883 0.00000 206 5.2228 0.00000 207 5.2745 0.00000 208 5.2963 0.00000 209 5.3233 0.00000 210 5.3484 0.00000 211 5.4549 0.00000 212 5.4887 0.00000 213 5.5452 0.00000 214 5.5848 0.00000 215 5.6430 0.00000 216 5.6651 0.00000 217 5.7318 0.00000 218 5.7825 0.00000 219 5.7942 0.00000 220 5.8747 0.00000 221 5.8944 0.00000 222 5.9481 0.00000 223 5.9671 0.00000 224 6.0636 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5435 2.00000 2 -28.5346 2.00000 3 -26.3641 2.00000 4 -26.3593 2.00000 5 -25.7145 2.00000 6 -25.6704 2.00000 7 -25.5040 2.00000 8 -25.4661 2.00000 9 -25.3817 2.00000 10 -25.2683 2.00000 11 -25.0653 2.00000 12 -25.0433 2.00000 13 -24.6913 2.00000 14 -24.6777 2.00000 15 -24.4543 2.00000 16 -24.4402 2.00000 17 -24.4081 2.00000 18 -24.3970 2.00000 19 -24.2266 2.00000 20 -24.1900 2.00000 21 -24.1438 2.00000 22 -24.0621 2.00000 23 -23.3113 2.00000 24 -23.3004 2.00000 25 -23.0948 2.00000 26 -23.0946 2.00000 27 -22.1269 2.00000 28 -22.1258 2.00000 29 -21.8381 2.00000 30 -21.8375 2.00000 31 -21.5679 2.00000 32 -21.5274 2.00000 33 -21.2832 2.00000 34 -21.2313 2.00000 35 -20.3401 2.00000 36 -20.3093 2.00000 37 -20.2671 2.00000 38 -20.2546 2.00000 39 -20.0579 2.00000 40 -20.0201 2.00000 41 -14.8434 2.00000 42 -14.6703 2.00000 43 -14.2166 2.00000 44 -14.2043 2.00000 45 -13.8778 2.00000 46 -13.7961 2.00000 47 -13.3419 2.00000 48 -13.2966 2.00000 49 -13.1093 2.00000 50 -13.0340 2.00000 51 -12.7908 2.00000 52 -12.7621 2.00000 53 -12.5745 2.00000 54 -12.5136 2.00000 55 -11.9916 2.00000 56 -11.9320 2.00000 57 -11.5948 2.00000 58 -11.5149 2.00000 59 -11.4932 2.00000 60 -11.2940 2.00000 61 -11.2497 2.00000 62 -11.2334 2.00000 63 -10.9638 2.00000 64 -10.8334 2.00000 65 -10.8161 2.00000 66 -10.7614 2.00000 67 -10.7034 2.00000 68 -10.6451 2.00000 69 -10.5938 2.00000 70 -10.5043 2.00000 71 -10.3062 2.00000 72 -10.2317 2.00000 73 -10.1127 2.00000 74 -10.0690 2.00000 75 -10.0355 2.00000 76 -9.9882 2.00000 77 -9.9742 2.00000 78 -9.9537 2.00000 79 -9.7644 2.00000 80 -9.7481 2.00000 81 -9.6953 2.00000 82 -9.5919 2.00000 83 -9.5580 2.00000 84 -9.4566 2.00000 85 -9.1124 2.00000 86 -8.8854 2.00000 87 -8.8137 2.00000 88 -8.7309 2.00000 89 -8.5793 2.00000 90 -8.5554 2.00000 91 -8.4024 2.00000 92 -8.3772 2.00000 93 -8.3338 2.00000 94 -8.2935 2.00000 95 -8.2193 2.00000 96 -8.1285 2.00000 97 -8.0853 2.00000 98 -8.0772 2.00000 99 -8.0514 2.00000 100 -8.0404 2.00000 101 -8.0194 2.00000 102 -7.9836 2.00000 103 -7.9421 2.00000 104 -7.8342 2.00000 105 -7.8244 2.00000 106 -7.7753 2.00000 107 -7.7197 2.00000 108 -7.7178 2.00000 109 -7.6658 2.00000 110 -7.5107 2.00000 111 -7.4913 2.00000 112 -7.4798 2.00000 113 -7.4440 2.00000 114 -7.4375 2.00000 115 -7.0602 2.00000 116 -7.0192 2.00000 117 -6.8243 2.00000 118 -6.8082 2.00000 119 -6.7359 2.00000 120 -6.7194 2.00000 121 -6.6630 2.00000 122 -6.6091 2.00000 123 -6.4182 2.00000 124 -6.3963 2.00000 125 -6.3468 2.00000 126 -6.3445 2.00000 127 -6.2784 2.00000 128 -6.2251 2.00000 129 -6.2008 2.00000 130 -6.1635 2.00000 131 -6.1097 2.00000 132 -6.0843 2.00000 133 -5.3734 2.00000 134 -5.3331 2.00000 135 -5.2932 2.00000 136 -5.2095 2.00000 137 -4.9719 2.00000 138 -4.9357 2.00000 139 -4.8017 2.00000 140 -4.7694 2.00000 141 -4.4886 2.00000 142 -4.4763 2.00000 143 -4.3496 2.00000 144 -4.2917 2.00000 145 -4.2571 2.00000 146 -4.2086 2.00000 147 -3.9295 2.00000 148 -3.9224 2.00000 149 -3.7641 2.00000 150 -3.7541 2.00000 151 -3.6834 2.00000 152 -3.6826 2.00000 153 -3.5232 2.00000 154 -3.4527 2.00000 155 -2.4071 2.00000 156 -2.3792 2.00000 157 -2.2069 2.00000 158 -2.1559 2.00000 159 -1.9355 2.00000 160 -1.9242 2.00000 161 -1.1754 0.00000 162 -0.4548 0.00000 163 0.3235 0.00000 164 0.3753 0.00000 165 0.7814 0.00000 166 1.1212 0.00000 167 1.5490 0.00000 168 1.5738 0.00000 169 1.7436 0.00000 170 1.8523 0.00000 171 2.1746 0.00000 172 2.3284 0.00000 173 2.4363 0.00000 174 2.4646 0.00000 175 2.5849 0.00000 176 2.7078 0.00000 177 2.7539 0.00000 178 2.9069 0.00000 179 3.0318 0.00000 180 3.0726 0.00000 181 3.1326 0.00000 182 3.1413 0.00000 183 3.2709 0.00000 184 3.3381 0.00000 185 3.3589 0.00000 186 3.4797 0.00000 187 3.5047 0.00000 188 3.7111 0.00000 189 3.7284 0.00000 190 3.8369 0.00000 191 3.8843 0.00000 192 4.0501 0.00000 193 4.1428 0.00000 194 4.2008 0.00000 195 4.2622 0.00000 196 4.3583 0.00000 197 4.4880 0.00000 198 4.5147 0.00000 199 4.6024 0.00000 200 4.6325 0.00000 201 4.7893 0.00000 202 4.8055 0.00000 203 4.8846 0.00000 204 4.9591 0.00000 205 4.9892 0.00000 206 5.1157 0.00000 207 5.1561 0.00000 208 5.1935 0.00000 209 5.3041 0.00000 210 5.4151 0.00000 211 5.4185 0.00000 212 5.5151 0.00000 213 5.5179 0.00000 214 5.5395 0.00000 215 5.6438 0.00000 216 5.6613 0.00000 217 5.7580 0.00000 218 5.7849 0.00000 219 5.8108 0.00000 220 5.8410 0.00000 221 5.9181 0.00000 222 5.9245 0.00000 223 6.0174 0.00000 224 6.0220 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5413 2.00000 2 -28.5413 2.00000 3 -26.3621 2.00000 4 -26.3621 2.00000 5 -25.6814 2.00000 6 -25.6814 2.00000 7 -25.5451 2.00000 8 -25.5451 2.00000 9 -25.2294 2.00000 10 -25.2294 2.00000 11 -25.0859 2.00000 12 -25.0859 2.00000 13 -24.6288 2.00000 14 -24.6288 2.00000 15 -24.4036 2.00000 16 -24.4036 2.00000 17 -24.3955 2.00000 18 -24.3955 2.00000 19 -24.3346 2.00000 20 -24.3346 2.00000 21 -24.1077 2.00000 22 -24.1077 2.00000 23 -23.3056 2.00000 24 -23.3056 2.00000 25 -23.0943 2.00000 26 -23.0943 2.00000 27 -22.1301 2.00000 28 -22.1301 2.00000 29 -21.8045 2.00000 30 -21.8045 2.00000 31 -21.5708 2.00000 32 -21.5708 2.00000 33 -21.2695 2.00000 34 -21.2695 2.00000 35 -20.3285 2.00000 36 -20.3285 2.00000 37 -20.2435 2.00000 38 -20.2435 2.00000 39 -20.0461 2.00000 40 -20.0461 2.00000 41 -14.7182 2.00000 42 -14.7182 2.00000 43 -14.2110 2.00000 44 -14.2110 2.00000 45 -13.6387 2.00000 46 -13.6387 2.00000 47 -13.4469 2.00000 48 -13.4469 2.00000 49 -12.9216 2.00000 50 -12.9216 2.00000 51 -12.8528 2.00000 52 -12.8528 2.00000 53 -12.6266 2.00000 54 -12.6266 2.00000 55 -11.9254 2.00000 56 -11.9254 2.00000 57 -11.6378 2.00000 58 -11.6378 2.00000 59 -11.4961 2.00000 60 -11.4961 2.00000 61 -11.2852 2.00000 62 -11.2852 2.00000 63 -10.8893 2.00000 64 -10.8893 2.00000 65 -10.7680 2.00000 66 -10.7680 2.00000 67 -10.7296 2.00000 68 -10.7296 2.00000 69 -10.5941 2.00000 70 -10.5941 2.00000 71 -10.3001 2.00000 72 -10.3001 2.00000 73 -10.0905 2.00000 74 -10.0905 2.00000 75 -10.0115 2.00000 76 -10.0115 2.00000 77 -9.8498 2.00000 78 -9.8498 2.00000 79 -9.7305 2.00000 80 -9.7305 2.00000 81 -9.6974 2.00000 82 -9.6974 2.00000 83 -9.5743 2.00000 84 -9.5743 2.00000 85 -8.9815 2.00000 86 -8.9815 2.00000 87 -8.7138 2.00000 88 -8.7138 2.00000 89 -8.5226 2.00000 90 -8.5226 2.00000 91 -8.4576 2.00000 92 -8.4576 2.00000 93 -8.3453 2.00000 94 -8.3453 2.00000 95 -8.1622 2.00000 96 -8.1622 2.00000 97 -8.0680 2.00000 98 -8.0680 2.00000 99 -8.0336 2.00000 100 -8.0336 2.00000 101 -7.9482 2.00000 102 -7.9482 2.00000 103 -7.8599 2.00000 104 -7.8599 2.00000 105 -7.7687 2.00000 106 -7.7687 2.00000 107 -7.7413 2.00000 108 -7.7413 2.00000 109 -7.5498 2.00000 110 -7.5498 2.00000 111 -7.4818 2.00000 112 -7.4818 2.00000 113 -7.4331 2.00000 114 -7.4331 2.00000 115 -7.0665 2.00000 116 -7.0665 2.00000 117 -6.8559 2.00000 118 -6.8559 2.00000 119 -6.7188 2.00000 120 -6.7188 2.00000 121 -6.6691 2.00000 122 -6.6691 2.00000 123 -6.4192 2.00000 124 -6.4192 2.00000 125 -6.3223 2.00000 126 -6.3223 2.00000 127 -6.2282 2.00000 128 -6.2282 2.00000 129 -6.1465 2.00000 130 -6.1465 2.00000 131 -6.0275 2.00000 132 -6.0275 2.00000 133 -5.3205 2.00000 134 -5.3205 2.00000 135 -5.2342 2.00000 136 -5.2342 2.00000 137 -4.9791 2.00000 138 -4.9791 2.00000 139 -4.7749 2.00000 140 -4.7749 2.00000 141 -4.4682 2.00000 142 -4.4682 2.00000 143 -4.3060 2.00000 144 -4.3060 2.00000 145 -4.2408 2.00000 146 -4.2408 2.00000 147 -3.9182 2.00000 148 -3.9182 2.00000 149 -3.7580 2.00000 150 -3.7580 2.00000 151 -3.7000 2.00000 152 -3.7000 2.00000 153 -3.4908 2.00000 154 -3.4908 2.00000 155 -2.3982 2.00000 156 -2.3982 2.00000 157 -2.1840 2.00000 158 -2.1840 2.00000 159 -1.9284 2.00000 160 -1.9284 2.00000 161 -1.1064 0.00000 162 -1.1064 0.00000 163 0.3959 0.00000 164 0.3959 0.00000 165 1.2206 0.00000 166 1.2206 0.00000 167 1.5752 0.00000 168 1.5752 0.00000 169 1.8672 0.00000 170 1.8672 0.00000 171 2.1191 0.00000 172 2.1191 0.00000 173 2.4372 0.00000 174 2.4372 0.00000 175 2.6326 0.00000 176 2.6326 0.00000 177 2.8869 0.00000 178 2.8869 0.00000 179 3.0187 0.00000 180 3.0187 0.00000 181 3.0920 0.00000 182 3.0920 0.00000 183 3.2249 0.00000 184 3.2249 0.00000 185 3.3784 0.00000 186 3.3784 0.00000 187 3.5806 0.00000 188 3.5806 0.00000 189 3.7579 0.00000 190 3.7579 0.00000 191 3.9301 0.00000 192 3.9301 0.00000 193 4.2743 0.00000 194 4.2743 0.00000 195 4.4120 0.00000 196 4.4120 0.00000 197 4.4961 0.00000 198 4.4961 0.00000 199 4.5931 0.00000 200 4.5931 0.00000 201 4.7612 0.00000 202 4.7612 0.00000 203 4.9571 0.00000 204 4.9571 0.00000 205 4.9939 0.00000 206 4.9939 0.00000 207 5.1601 0.00000 208 5.1601 0.00000 209 5.1739 0.00000 210 5.1739 0.00000 211 5.4104 0.00000 212 5.4104 0.00000 213 5.5411 0.00000 214 5.5411 0.00000 215 5.5971 0.00000 216 5.5971 0.00000 217 5.6721 0.00000 218 5.6721 0.00000 219 5.8027 0.00000 220 5.8027 0.00000 221 5.8974 0.00000 222 5.8974 0.00000 223 5.9381 0.00000 224 5.9381 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5392 2.00000 2 -28.5389 2.00000 3 -26.3630 2.00000 4 -26.3603 2.00000 5 -25.6755 2.00000 6 -25.6639 2.00000 7 -25.5684 2.00000 8 -25.5602 2.00000 9 -25.2265 2.00000 10 -25.2073 2.00000 11 -25.1090 2.00000 12 -25.0974 2.00000 13 -24.6944 2.00000 14 -24.6930 2.00000 15 -24.4505 2.00000 16 -24.4393 2.00000 17 -24.4030 2.00000 18 -24.4021 2.00000 19 -24.2133 2.00000 20 -24.2100 2.00000 21 -24.0961 2.00000 22 -24.0948 2.00000 23 -23.3123 2.00000 24 -23.2990 2.00000 25 -23.0961 2.00000 26 -23.0940 2.00000 27 -22.1283 2.00000 28 -22.1245 2.00000 29 -21.8473 2.00000 30 -21.8339 2.00000 31 -21.5538 2.00000 32 -21.5270 2.00000 33 -21.2869 2.00000 34 -21.2362 2.00000 35 -20.3410 2.00000 36 -20.3110 2.00000 37 -20.2602 2.00000 38 -20.2594 2.00000 39 -20.0625 2.00000 40 -20.0149 2.00000 41 -14.8029 2.00000 42 -14.7440 2.00000 43 -14.2207 2.00000 44 -14.2015 2.00000 45 -13.7593 2.00000 46 -13.7314 2.00000 47 -13.4314 2.00000 48 -13.3738 2.00000 49 -13.1067 2.00000 50 -13.0650 2.00000 51 -12.8223 2.00000 52 -12.7430 2.00000 53 -12.5626 2.00000 54 -12.5484 2.00000 55 -11.8696 2.00000 56 -11.7837 2.00000 57 -11.6818 2.00000 58 -11.6502 2.00000 59 -11.4523 2.00000 60 -11.3225 2.00000 61 -11.3057 2.00000 62 -11.1327 2.00000 63 -10.9737 2.00000 64 -10.8623 2.00000 65 -10.7932 2.00000 66 -10.7823 2.00000 67 -10.7204 2.00000 68 -10.6609 2.00000 69 -10.6226 2.00000 70 -10.4692 2.00000 71 -10.2484 2.00000 72 -10.2450 2.00000 73 -10.0870 2.00000 74 -10.0771 2.00000 75 -10.0322 2.00000 76 -9.9783 2.00000 77 -9.9640 2.00000 78 -9.9426 2.00000 79 -9.7292 2.00000 80 -9.6893 2.00000 81 -9.6867 2.00000 82 -9.6732 2.00000 83 -9.5562 2.00000 84 -9.5302 2.00000 85 -9.0549 2.00000 86 -9.0071 2.00000 87 -8.7754 2.00000 88 -8.7527 2.00000 89 -8.6252 2.00000 90 -8.5588 2.00000 91 -8.4081 2.00000 92 -8.3867 2.00000 93 -8.3081 2.00000 94 -8.2958 2.00000 95 -8.1851 2.00000 96 -8.1691 2.00000 97 -8.1247 2.00000 98 -8.0979 2.00000 99 -8.0365 2.00000 100 -8.0256 2.00000 101 -7.9836 2.00000 102 -7.9800 2.00000 103 -7.8982 2.00000 104 -7.8627 2.00000 105 -7.7904 2.00000 106 -7.7576 2.00000 107 -7.6747 2.00000 108 -7.6720 2.00000 109 -7.5659 2.00000 110 -7.5613 2.00000 111 -7.5380 2.00000 112 -7.4561 2.00000 113 -7.4389 2.00000 114 -7.3937 2.00000 115 -7.1591 2.00000 116 -7.0207 2.00000 117 -6.9553 2.00000 118 -6.7637 2.00000 119 -6.7395 2.00000 120 -6.6993 2.00000 121 -6.6531 2.00000 122 -6.6529 2.00000 123 -6.4383 2.00000 124 -6.4020 2.00000 125 -6.3702 2.00000 126 -6.2662 2.00000 127 -6.2616 2.00000 128 -6.2375 2.00000 129 -6.2014 2.00000 130 -6.1670 2.00000 131 -6.0971 2.00000 132 -6.0893 2.00000 133 -5.3915 2.00000 134 -5.3142 2.00000 135 -5.2909 2.00000 136 -5.1822 2.00000 137 -4.9880 2.00000 138 -4.9029 2.00000 139 -4.8099 2.00000 140 -4.8073 2.00000 141 -4.5218 2.00000 142 -4.4057 2.00000 143 -4.3638 2.00000 144 -4.3117 2.00000 145 -4.2381 2.00000 146 -4.2140 2.00000 147 -3.9300 2.00000 148 -3.9158 2.00000 149 -3.8140 2.00000 150 -3.7207 2.00000 151 -3.6939 2.00000 152 -3.6933 2.00000 153 -3.5009 2.00000 154 -3.4525 2.00000 155 -2.4147 2.00000 156 -2.3810 2.00000 157 -2.2166 2.00000 158 -2.1404 2.00000 159 -1.9370 2.00000 160 -1.9186 2.00000 161 -0.9108 0.00000 162 -0.7554 0.00000 163 0.1902 0.00000 164 0.3038 0.00000 165 0.8960 0.00000 166 1.0656 0.00000 167 1.5528 0.00000 168 1.6608 0.00000 169 2.0452 0.00000 170 2.0633 0.00000 171 2.0879 0.00000 172 2.2638 0.00000 173 2.4735 0.00000 174 2.5231 0.00000 175 2.6060 0.00000 176 2.6663 0.00000 177 2.8388 0.00000 178 2.8778 0.00000 179 2.9702 0.00000 180 3.1056 0.00000 181 3.1358 0.00000 182 3.1468 0.00000 183 3.2277 0.00000 184 3.2417 0.00000 185 3.3310 0.00000 186 3.3869 0.00000 187 3.6069 0.00000 188 3.6252 0.00000 189 3.6901 0.00000 190 3.7229 0.00000 191 3.8575 0.00000 192 3.9002 0.00000 193 4.1585 0.00000 194 4.1755 0.00000 195 4.3303 0.00000 196 4.3908 0.00000 197 4.4585 0.00000 198 4.4781 0.00000 199 4.6545 0.00000 200 4.6801 0.00000 201 4.7956 0.00000 202 4.8431 0.00000 203 4.8558 0.00000 204 4.9771 0.00000 205 4.9974 0.00000 206 5.0148 0.00000 207 5.0480 0.00000 208 5.2093 0.00000 209 5.2587 0.00000 210 5.3605 0.00000 211 5.3970 0.00000 212 5.4980 0.00000 213 5.5846 0.00000 214 5.6024 0.00000 215 5.6582 0.00000 216 5.6596 0.00000 217 5.6766 0.00000 218 5.7279 0.00000 219 5.7779 0.00000 220 5.8224 0.00000 221 5.8799 0.00000 222 5.8882 0.00000 223 5.9286 0.00000 224 6.0159 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.003 -0.010 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.017 -0.045 0.015 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.095 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.31580 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78642.26418 78993.98932-85541.88046 -392.72720 364.61670 318.75590 Hartree 83400.35042 83722.70617-77771.10712 -201.50232 184.87528 186.86958 E(xc) -1470.61167 -1470.17990 -1473.87216 -0.92317 0.90429 0.88116 Local ************************158945.57289 559.22813 -517.26730 -480.02414 n-local -842.90227 -835.56314 -856.91447 -3.12742 0.72853 1.05504 augment 206.75341 209.08965 220.10660 2.22248 -2.08213 -1.56708 Kinetic 6062.63847 6083.39968 6268.26776 37.05730 -31.43588 -27.17401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70579 -6.43116 -5.81833 0.05440 -0.17468 0.02670 ------------------------------------------------------------------------------------- Total 3.08285 1.15612 -2.90666 0.28220 0.16481 -1.17684 in kB 2.66112 0.99796 -2.50903 0.24360 0.14226 -1.01585 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.382E+01 0.267E+01 0.145E+03 -.326E+01 -.208E+01 -.146E+03 -.542E+00 -.618E+00 0.153E+01 0.110E-04 -.116E-04 -.215E-02 0.382E+01 0.267E+01 0.145E+03 -.326E+01 -.208E+01 -.146E+03 -.542E+00 -.618E+00 0.153E+01 0.110E-04 -.116E-04 -.215E-02 -.407E+00 0.794E+00 -.278E+03 0.147E+00 -.139E+01 0.277E+03 0.255E+00 0.612E+00 0.106E+01 0.304E-03 0.155E-03 0.148E-02 -.407E+00 0.794E+00 -.278E+03 0.147E+00 -.139E+01 0.277E+03 0.255E+00 0.612E+00 0.106E+01 0.304E-03 0.155E-03 0.148E-02 -.103E+02 -.797E+01 -.287E+03 0.886E+01 0.944E+01 0.281E+03 0.144E+01 -.148E+01 0.589E+01 -.113E-02 0.108E-03 0.214E-02 0.451E+01 0.316E+01 0.991E+03 -.573E+01 -.600E+01 -.998E+03 0.122E+01 0.289E+01 0.609E+01 0.597E-03 -.116E-02 -.544E-02 -.103E+02 -.797E+01 -.287E+03 0.886E+01 0.944E+01 0.281E+03 0.144E+01 -.148E+01 0.589E+01 -.113E-02 0.108E-03 0.214E-02 0.451E+01 0.316E+01 0.991E+03 -.573E+01 -.600E+01 -.998E+03 0.122E+01 0.289E+01 0.609E+01 0.597E-03 -.116E-02 -.544E-02 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.104E+02 0.113E-02 -.935E-03 0.141E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.129E-02 -.127E-03 -.299E-02 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.104E+02 0.113E-02 -.935E-03 0.141E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.129E-02 -.127E-03 -.299E-02 -.164E+02 -.906E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.205E+01 -.110E+02 -.304E+02 -.174E-02 0.856E-03 0.298E-02 -.168E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.340E+01 0.423E+02 0.327E+02 -.225E-03 0.884E-03 -.457E-02 -.164E+02 -.906E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.205E+01 -.110E+02 -.304E+02 -.174E-02 0.856E-03 0.298E-02 -.168E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.340E+01 0.423E+02 0.327E+02 -.225E-03 0.884E-03 -.457E-02 0.102E+02 -.202E+03 0.357E+02 -.132E+02 0.243E+03 -.665E+02 0.306E+01 -.408E+02 0.308E+02 -.136E-03 -.345E-03 -.195E-04 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 -.319E-03 0.832E-03 -.518E-02 0.102E+02 -.202E+03 0.357E+02 -.132E+02 0.243E+03 -.665E+02 0.306E+01 -.408E+02 0.308E+02 -.136E-03 -.345E-03 -.195E-04 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 -.319E-03 0.832E-03 -.518E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.762E+01 -.629E-04 0.266E-02 -.538E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.718E+01 -.147E-02 0.353E-03 -.489E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.171E+03 0.233E+03 0.342E+02 0.267E+02 0.762E+01 -.629E-04 0.266E-02 -.538E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.718E+01 -.147E-02 0.353E-03 -.489E-02 -.603E+01 -.143E+02 0.195E+03 -.887E+01 0.828E+01 -.230E+03 0.149E+02 0.599E+01 0.352E+02 -.255E-03 -.336E-04 -.221E-03 0.154E+02 0.272E+02 0.591E+03 -.616E+01 -.383E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 0.785E-03 -.448E-03 -.764E-02 -.603E+01 -.143E+02 0.195E+03 -.887E+01 0.828E+01 -.230E+03 0.149E+02 0.599E+01 0.352E+02 -.255E-03 -.336E-04 -.221E-03 0.154E+02 0.272E+02 0.591E+03 -.616E+01 -.383E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 0.785E-03 -.448E-03 -.764E-02 -.392E+02 0.417E+02 0.951E+02 0.758E+02 -.496E+02 -.776E+02 -.366E+02 0.782E+01 -.176E+02 0.185E-02 -.308E-02 -.299E-02 0.446E+02 -.544E+02 0.731E+03 -.673E+02 0.613E+02 -.719E+03 0.228E+02 -.688E+01 -.119E+02 0.169E-04 -.221E-02 -.429E-02 -.392E+02 0.417E+02 0.951E+02 0.758E+02 -.496E+02 -.776E+02 -.366E+02 0.782E+01 -.176E+02 0.185E-02 -.308E-02 -.299E-02 0.446E+02 -.544E+02 0.731E+03 -.673E+02 0.613E+02 -.719E+03 0.228E+02 -.688E+01 -.119E+02 0.169E-04 -.221E-02 -.429E-02 0.560E+02 -.314E+02 0.168E+03 -.762E+02 0.395E+02 -.137E+03 0.202E+02 -.812E+01 -.316E+02 0.598E-03 0.150E-02 -.671E-02 -.565E+02 -.896E+01 0.523E+03 0.429E+02 -.376E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.474E-03 -.369E-03 -.553E-02 0.560E+02 -.314E+02 0.168E+03 -.762E+02 0.395E+02 -.137E+03 0.202E+02 -.812E+01 -.316E+02 0.598E-03 0.150E-02 -.671E-02 -.565E+02 -.896E+01 0.523E+03 0.429E+02 -.376E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.474E-03 -.369E-03 -.553E-02 0.431E+01 -.725E+01 -.752E+03 -.224E+02 0.821E+01 0.780E+03 0.181E+02 -.942E+00 -.280E+02 -.369E-03 0.986E-03 0.533E-02 0.321E+02 0.760E+01 -.108E+04 -.530E+02 0.869E+01 0.111E+04 0.208E+02 -.163E+02 -.277E+02 -.309E-02 -.109E-02 0.679E-02 0.431E+01 -.725E+01 -.752E+03 -.224E+02 0.821E+01 0.780E+03 0.181E+02 -.942E+00 -.280E+02 -.369E-03 0.986E-03 0.533E-02 0.321E+02 0.760E+01 -.108E+04 -.530E+02 0.869E+01 0.111E+04 0.208E+02 -.163E+02 -.277E+02 -.309E-02 -.109E-02 0.679E-02 0.220E+01 0.188E+01 -.787E+03 0.145E+02 0.693E+00 0.814E+03 -.168E+02 -.257E+01 -.267E+02 -.119E-03 0.231E-02 0.430E-02 -.321E+02 0.944E+01 -.108E+04 0.534E+02 0.903E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 -.545E-03 -.190E-02 0.347E-02 0.220E+01 0.188E+01 -.787E+03 0.145E+02 0.693E+00 0.814E+03 -.168E+02 -.257E+01 -.267E+02 -.119E-03 0.231E-02 0.430E-02 -.321E+02 0.944E+01 -.108E+04 0.534E+02 0.903E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 -.545E-03 -.190E-02 0.347E-02 -.315E+02 -.363E+02 -.110E+04 0.572E+02 0.442E+02 0.107E+04 -.257E+02 -.790E+01 0.329E+02 -.195E-02 -.879E-03 0.621E-02 0.508E+01 -.106E+02 -.395E+03 -.376E+01 0.259E+02 0.419E+03 -.134E+01 -.154E+02 -.245E+02 0.108E-02 0.110E-02 0.307E-02 -.315E+02 -.363E+02 -.110E+04 0.572E+02 0.442E+02 0.107E+04 -.257E+02 -.790E+01 0.329E+02 -.195E-02 -.879E-03 0.621E-02 0.508E+01 -.106E+02 -.395E+03 -.376E+01 0.259E+02 0.419E+03 -.134E+01 -.154E+02 -.245E+02 0.108E-02 0.110E-02 0.307E-02 0.101E+02 -.532E+02 -.242E+02 -.118E+02 0.597E+02 0.293E+02 0.177E+01 -.640E+01 -.508E+01 -.863E-04 0.148E-03 -.143E-03 0.100E+01 0.120E+02 0.173E+03 0.762E+00 -.149E+02 -.178E+03 -.176E+01 0.291E+01 0.456E+01 -.373E-05 0.101E-03 -.969E-03 0.101E+02 -.532E+02 -.242E+02 -.118E+02 0.597E+02 0.293E+02 0.177E+01 -.640E+01 -.508E+01 -.863E-04 0.148E-03 -.143E-03 0.100E+01 0.120E+02 0.173E+03 0.762E+00 -.149E+02 -.178E+03 -.176E+01 0.291E+01 0.456E+01 -.373E-05 0.101E-03 -.969E-03 -.497E+02 0.319E+02 -.513E+01 0.559E+02 -.363E+02 0.844E+01 -.615E+01 0.446E+01 -.330E+01 0.469E-04 -.112E-03 -.208E-03 0.417E+02 -.235E+02 0.135E+03 -.471E+02 0.285E+02 -.137E+03 0.545E+01 -.501E+01 0.220E+01 -.135E-03 0.574E-04 -.123E-02 -.497E+02 0.319E+02 -.513E+01 0.559E+02 -.363E+02 0.844E+01 -.615E+01 0.446E+01 -.330E+01 0.469E-04 -.112E-03 -.208E-03 0.417E+02 -.235E+02 0.135E+03 -.471E+02 0.285E+02 -.137E+03 0.545E+01 -.501E+01 0.220E+01 -.135E-03 0.574E-04 -.123E-02 0.565E+02 0.524E+02 0.492E+02 -.627E+02 -.576E+02 -.512E+02 0.621E+01 0.520E+01 0.209E+01 0.295E-03 0.779E-05 -.610E-03 -.351E+02 -.244E+02 0.113E+03 0.413E+02 0.283E+02 -.113E+03 -.608E+01 -.389E+01 -.277E+00 -.856E-04 -.185E-03 -.108E-02 0.565E+02 0.524E+02 0.492E+02 -.627E+02 -.576E+02 -.512E+02 0.621E+01 0.520E+01 0.209E+01 0.295E-03 0.779E-05 -.610E-03 -.351E+02 -.244E+02 0.113E+03 0.413E+02 0.283E+02 -.113E+03 -.608E+01 -.389E+01 -.277E+00 -.856E-04 -.185E-03 -.108E-02 0.250E+02 -.561E+02 0.248E+02 -.280E+02 0.633E+02 -.257E+02 0.293E+01 -.716E+01 0.865E+00 0.123E-03 -.101E-03 -.584E-03 -.854E+01 0.220E+02 0.191E+03 0.914E+01 -.275E+02 -.195E+03 -.582E+00 0.545E+01 0.479E+01 0.526E-04 0.150E-03 -.798E-03 0.250E+02 -.561E+02 0.248E+02 -.280E+02 0.633E+02 -.257E+02 0.293E+01 -.716E+01 0.865E+00 0.123E-03 -.101E-03 -.584E-03 -.854E+01 0.220E+02 0.191E+03 0.914E+01 -.275E+02 -.195E+03 -.582E+00 0.545E+01 0.479E+01 0.526E-04 0.150E-03 -.798E-03 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.794E+02 -.709E+01 -.172E+01 0.328E+01 0.809E-04 0.149E-03 -.111E-02 0.145E+01 -.260E+01 0.163E+03 -.487E+01 0.315E+01 -.168E+03 0.343E+01 -.547E+00 0.473E+01 0.789E-04 0.366E-04 -.962E-03 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.794E+02 -.709E+01 -.172E+01 0.328E+01 0.809E-04 0.149E-03 -.111E-02 0.145E+01 -.260E+01 0.163E+03 -.487E+01 0.315E+01 -.168E+03 0.343E+01 -.547E+00 0.473E+01 0.789E-04 0.366E-04 -.962E-03 0.296E+02 0.251E+02 0.822E+02 -.318E+02 -.289E+02 -.859E+02 0.215E+01 0.371E+01 0.379E+01 -.798E-04 -.602E-04 -.130E-02 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.836E-04 -.229E-04 -.102E-02 0.296E+02 0.251E+02 0.822E+02 -.318E+02 -.289E+02 -.859E+02 0.215E+01 0.371E+01 0.379E+01 -.798E-04 -.602E-04 -.130E-02 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.836E-04 -.229E-04 -.102E-02 0.281E+01 -.218E+02 -.400E+02 -.398E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.568E+01 0.826E-05 -.302E-03 0.863E-03 0.155E+02 0.625E+02 -.149E+03 -.157E+02 -.697E+02 0.147E+03 0.261E+00 0.718E+01 0.244E+01 0.304E-04 0.306E-03 0.984E-03 0.281E+01 -.218E+02 -.400E+02 -.398E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.568E+01 0.826E-05 -.302E-03 0.863E-03 0.155E+02 0.625E+02 -.149E+03 -.157E+02 -.697E+02 0.147E+03 0.261E+00 0.718E+01 0.244E+01 0.304E-04 0.306E-03 0.984E-03 -.498E+02 0.126E+02 -.104E+03 0.561E+02 -.165E+02 0.103E+03 -.629E+01 0.388E+01 0.135E+01 -.270E-03 0.162E-03 0.712E-03 -.514E+02 -.202E+02 -.149E+03 0.577E+02 0.227E+02 0.146E+03 -.631E+01 -.247E+01 0.314E+01 -.253E-03 -.149E-03 0.968E-03 -.498E+02 0.126E+02 -.104E+03 0.561E+02 -.165E+02 0.103E+03 -.629E+01 0.388E+01 0.135E+01 -.270E-03 0.162E-03 0.712E-03 -.514E+02 -.202E+02 -.149E+03 0.577E+02 0.227E+02 0.146E+03 -.631E+01 -.247E+01 0.314E+01 -.253E-03 -.149E-03 0.968E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 -.675E-04 0.421E-04 0.606E-03 0.511E+02 -.161E+02 -.144E+03 -.575E+02 0.184E+02 0.141E+03 0.642E+01 -.224E+01 0.333E+01 -.302E-03 0.151E-04 0.651E-03 0.477E+02 0.156E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 -.675E-04 0.421E-04 0.606E-03 0.511E+02 -.161E+02 -.144E+03 -.575E+02 0.184E+02 0.141E+03 0.642E+01 -.224E+01 0.333E+01 -.302E-03 0.151E-04 0.651E-03 -.346E+01 -.132E+02 -.494E+02 0.454E+01 0.169E+02 0.443E+02 -.111E+01 -.376E+01 0.514E+01 0.240E-04 -.580E-04 0.699E-03 -.134E+02 0.670E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.148E+00 0.756E+01 0.192E+01 -.162E-03 -.395E-03 0.708E-03 -.346E+01 -.132E+02 -.494E+02 0.454E+01 0.169E+02 0.443E+02 -.111E+01 -.376E+01 0.514E+01 0.240E-04 -.580E-04 0.699E-03 -.134E+02 0.670E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.148E+00 0.756E+01 0.192E+01 -.162E-03 -.395E-03 0.708E-03 0.649E+02 -.487E+02 -.211E+03 -.715E+02 0.536E+02 0.213E+03 0.657E+01 -.483E+01 -.221E+01 -.646E-04 0.518E-04 0.902E-03 0.378E+02 0.109E+02 -.530E+01 -.444E+02 -.125E+02 0.136E+01 0.663E+01 0.164E+01 0.391E+01 0.789E-04 0.477E-04 0.412E-03 0.649E+02 -.487E+02 -.211E+03 -.715E+02 0.536E+02 0.213E+03 0.657E+01 -.483E+01 -.221E+01 -.646E-04 0.518E-04 0.902E-03 0.378E+02 0.109E+02 -.530E+01 -.444E+02 -.125E+02 0.136E+01 0.663E+01 0.164E+01 0.391E+01 0.789E-04 0.477E-04 0.412E-03 -.153E+02 0.532E+02 -.245E+03 0.168E+02 -.589E+02 0.251E+03 -.154E+01 0.576E+01 -.599E+01 0.156E-03 0.605E-04 0.861E-03 -.329E+02 0.220E+02 -.551E+01 0.392E+02 -.247E+02 0.158E+01 -.632E+01 0.268E+01 0.391E+01 0.191E-04 0.101E-03 0.474E-03 -.153E+02 0.532E+02 -.245E+03 0.168E+02 -.589E+02 0.251E+03 -.154E+01 0.576E+01 -.599E+01 0.156E-03 0.605E-04 0.861E-03 -.329E+02 0.220E+02 -.551E+01 0.392E+02 -.247E+02 0.158E+01 -.632E+01 0.268E+01 0.391E+01 0.191E-04 0.101E-03 0.474E-03 ----------------------------------------------------------------------------------------------- -.368E+01 0.443E+02 0.148E+03 -.831E-12 -.888E-13 0.206E-11 0.369E+01 -.443E+02 -.148E+03 -.777E-02 -.159E-02 -.344E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25952 -0.10541 15.12645 0.007196 -0.007301 0.012590 3.34572 4.84489 15.12645 0.007196 -0.007301 0.012590 6.97673 9.12777 21.22811 -0.006511 0.006074 -0.003826 3.37149 4.17748 21.22811 -0.006511 0.006074 -0.003826 3.26181 8.19787 19.01254 -0.004422 -0.009830 0.004534 3.79590 1.50489 12.62269 0.004797 0.046778 0.045694 6.86704 3.24758 19.01254 -0.004422 -0.009830 0.004534 0.19066 6.45518 12.62269 0.004797 0.046778 0.045694 0.89916 2.45909 18.77902 -0.002925 0.010764 0.001114 6.29420 7.38047 12.29905 0.014789 -0.012962 -0.012818 4.50440 7.40938 18.77902 -0.002925 0.010764 0.001114 2.68897 2.43017 12.29905 0.014789 -0.012962 -0.012818 3.36195 8.75059 20.48098 0.001541 0.005326 -0.010222 3.89115 0.34155 11.77626 -0.000546 -0.004194 -0.009390 6.96718 3.80029 20.48098 0.001541 0.005326 -0.010222 0.28592 5.29184 11.77626 -0.000546 -0.004194 -0.009390 3.11277 9.33928 18.13876 0.008698 0.006598 -0.009755 3.55196 0.99366 14.09722 0.010712 -0.008607 -0.026282 6.71800 4.38898 18.13876 0.008698 0.006598 -0.009755 -0.05327 5.94395 14.09722 0.010712 -0.008607 -0.026282 2.10078 7.27782 18.97615 -0.000450 -0.005819 -0.003465 5.09036 2.28528 12.69403 -0.012192 -0.017873 -0.004660 5.70602 2.32753 18.97615 -0.000450 -0.005819 -0.003465 1.48513 7.23557 12.69403 -0.012192 -0.017873 -0.004660 1.10545 0.61260 16.55933 0.018123 -0.024857 0.002947 5.40886 8.78297 14.20509 -0.016148 0.032907 0.035868 4.71068 5.56290 16.55933 0.018123 -0.024857 0.002947 1.80362 3.83268 14.20509 -0.016148 0.032907 0.035868 1.83710 5.22739 16.62840 -0.004117 -0.022396 0.000813 4.86626 4.59795 13.88681 0.009336 0.000053 -0.006453 5.44234 0.27709 16.62840 -0.004117 -0.022396 0.000813 1.26103 9.54825 13.88681 0.009336 0.000053 -0.006453 0.51991 7.70863 15.87226 -0.011172 -0.003532 -0.013337 6.70550 1.90118 14.61700 -0.007191 -0.008772 0.003987 4.12515 2.75833 15.87226 -0.011172 -0.003532 -0.013337 3.10027 6.85147 14.61700 -0.007191 -0.008772 0.003987 1.29269 0.58045 20.65001 -0.002378 0.007763 0.014926 1.28590 7.88499 22.00527 -0.000590 0.003309 -0.016714 4.89792 5.53074 20.65001 -0.002378 0.007763 0.014926 4.89114 2.93469 22.00527 -0.000590 0.003309 -0.016714 1.80683 5.50612 20.79018 -0.020128 -0.001929 -0.025230 1.85469 2.91977 21.98335 0.012964 -0.039316 -0.003456 5.41207 0.55583 20.79018 -0.020128 -0.001929 -0.025230 5.45992 7.87007 21.98335 0.012964 -0.039316 -0.003456 3.47192 5.10781 23.15573 -0.004615 -0.007596 0.002537 3.31671 3.34738 19.41254 -0.015029 -0.008396 -0.019688 7.07715 0.15752 23.15573 -0.004615 -0.007596 0.002537 6.92195 8.29767 19.41254 -0.015029 -0.008396 -0.019688 0.91266 1.34783 17.16689 0.005309 0.010292 0.017424 5.73704 8.25059 13.36995 0.008256 -0.005574 -0.028580 4.51790 6.29813 17.16689 0.005309 0.010292 0.017424 2.13180 3.30030 13.36995 0.008256 -0.005574 -0.028580 1.82774 0.09880 16.96862 -0.007458 0.001736 -0.009030 4.71400 9.42894 13.91277 0.016350 0.002849 0.000995 5.43298 5.04910 16.96862 -0.007458 0.001736 -0.009030 1.10876 4.47864 13.91277 0.016350 0.002849 0.000995 1.10247 4.63589 16.38159 0.017966 0.000892 -0.017345 5.71633 5.12646 13.91746 0.015399 0.007637 0.002855 4.70771 9.58618 16.38159 0.017966 0.000892 -0.017345 2.11110 0.17617 13.91746 0.015399 0.007637 0.002855 1.44668 6.13130 16.50854 0.009182 -0.015011 0.000587 4.96054 3.84090 13.23668 0.004430 -0.013288 -0.004857 5.05192 1.18101 16.50854 0.009182 -0.015011 0.000587 1.35530 8.79120 13.23668 0.004430 -0.013288 -0.004857 1.39342 7.91632 15.46438 0.000229 -0.003894 0.005342 6.09992 2.00895 13.77980 -0.001742 0.000397 0.003028 4.99866 2.96602 15.46438 0.000229 -0.003894 0.005342 2.49469 6.95924 13.77980 -0.001742 0.000397 0.003028 0.15880 7.03028 15.16168 0.007304 0.006228 0.023653 0.32965 2.37815 14.40997 0.001688 0.005614 0.001341 3.76404 2.07999 15.16168 0.007304 0.006228 0.023653 3.93488 7.32844 14.40997 0.001688 0.005614 0.001341 1.13947 1.18027 19.85826 -0.014507 -0.009713 -0.008932 1.25978 6.94694 21.67348 -0.002645 0.008063 0.010309 4.74470 6.13057 19.85826 -0.014507 -0.009713 -0.008932 4.86502 1.99665 21.67348 -0.002645 0.008063 0.010309 2.12364 0.06631 20.45780 -0.008544 -0.014834 -0.010098 2.12723 8.20550 21.57315 -0.011808 -0.002226 0.010229 5.72888 5.01660 20.45780 -0.008544 -0.014834 -0.010098 5.73247 3.25520 21.57315 -0.011808 -0.002226 0.010229 0.99610 4.96560 20.56555 -0.006208 0.002959 -0.009462 1.01387 3.20553 21.53425 0.002470 0.015920 0.023151 4.60134 0.01531 20.56555 -0.006208 0.002959 -0.009462 4.61911 8.15582 21.53425 0.002470 0.015920 0.023151 1.97313 6.10704 19.97839 -0.010131 -0.008488 0.010871 1.87035 1.96363 21.72608 -0.010700 0.020233 -0.004531 5.57837 1.15674 19.97839 -0.010131 -0.008488 0.010871 5.47559 6.91392 21.72608 -0.010700 0.020233 -0.004531 2.70941 5.64477 23.43102 0.002537 0.017422 0.008326 2.48877 3.13309 18.91841 0.020196 0.015312 0.005357 6.31464 0.69448 23.43102 0.002537 0.017422 0.008326 6.09400 8.08339 18.91841 0.020196 0.015312 0.005357 0.01899 -0.49730 23.85892 -0.012285 0.004065 0.004012 0.49646 7.95717 18.91961 -0.005031 0.017215 0.005643 3.62423 4.45299 23.85892 -0.012285 0.004065 0.004012 4.10169 3.00687 18.91961 -0.005031 0.017215 0.005643 ----------------------------------------------------------------------------------- total drift: 0.001884 -0.004123 -0.004159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7587141775 eV energy without entropy= -504.7587141726 energy(sigma->0) = -504.75871418 d Force = 0.1067571E-02[ 0.453E-03, 0.168E-02] d Energy = 0.1061213E-02 0.636E-05 d Force = 0.8347535E+00[ 0.840E+00, 0.830E+00] d Ewald = 0.8347564E+00-0.288E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1508307E-03 (-0.5926697E-02) number of electron 319.9999997 magnetization augmentation part 24.2923883 magnetization free energy = -0.499443065661E+03 energy without entropy= -0.499443065657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1039589E-03 (-0.1208889E-03) number of electron 319.9999997 magnetization augmentation part 24.2924311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.499443169620E+03 energy without entropy= -0.499443169616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6536226E-05 (-0.2085820E-05) number of electron 319.9999997 magnetization augmentation part 24.2924311 magnetization free energy = -0.499443163084E+03 energy without entropy= -0.499443163079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6432 2 -41.6432 3 -44.6060 4 -44.6060 5-100.0998 6 -96.0117 7-100.0998 8 -96.0117 9 -79.8682 10 -75.6647 11 -79.8682 12 -75.6647 13 -80.2006 14 -75.2990 15 -80.2006 16 -75.2990 17 -79.4357 18 -76.1489 19 -79.4357 20 -76.1489 21 -79.7771 22 -75.9120 23 -79.7771 24 -75.9120 25 -78.5542 26 -77.0834 27 -78.5542 28 -77.0834 29 -78.3645 30 -76.6728 31 -78.3645 32 -76.6728 33 -77.5146 34 -77.2568 35 -77.5146 36 -77.2568 37 -80.7553 38 -80.7587 39 -80.7553 40 -80.7587 41 -80.7201 42 -80.5573 43 -80.7201 44 -80.5573 45 -81.6576 46 -79.9006 47 -81.6576 48 -79.9006 49 -42.4934 50 -39.3916 51 -42.4934 52 -39.3916 53 -42.3444 54 -40.5056 55 -42.3444 56 -40.5056 57 -42.2805 58 -39.8590 59 -42.2805 60 -39.8590 61 -41.7311 62 -39.7724 63 -41.7311 64 -39.7724 65 -41.3449 66 -39.7069 67 -41.3449 68 -39.7069 69 -39.9539 70 -40.9714 71 -39.9539 72 -40.9714 73 -43.7896 74 -44.1873 75 -43.7896 76 -44.1873 77 -44.1210 78 -44.1528 79 -44.1210 80 -44.1528 81 -44.0522 82 -44.0614 83 -44.0522 84 -44.0614 85 -43.4444 86 -44.0681 87 -43.4444 88 -44.0681 89 -45.5208 90 -43.2736 91 -45.5208 92 -43.2736 93 -45.4753 94 -43.2490 95 -45.4753 96 -43.2490 E-fermi : -1.7164 XC(G=0): -4.2412 alpha+bet : -3.1374 Fermi energy: -1.7163958664 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5472 2.00000 2 -28.5295 2.00000 3 -26.3669 2.00000 4 -26.3574 2.00000 5 -25.7316 2.00000 6 -25.6401 2.00000 7 -25.5258 2.00000 8 -25.4464 2.00000 9 -25.4249 2.00000 10 -25.1981 2.00000 11 -25.0707 2.00000 12 -25.0243 2.00000 13 -24.6338 2.00000 14 -24.6239 2.00000 15 -24.4146 2.00000 16 -24.4033 2.00000 17 -24.3924 2.00000 18 -24.3816 2.00000 19 -24.3346 2.00000 20 -24.3280 2.00000 21 -24.1645 2.00000 22 -24.0589 2.00000 23 -23.3135 2.00000 24 -23.2920 2.00000 25 -23.0908 2.00000 26 -23.0906 2.00000 27 -22.1297 2.00000 28 -22.1282 2.00000 29 -21.8064 2.00000 30 -21.7983 2.00000 31 -21.6139 2.00000 32 -21.5339 2.00000 33 -21.3234 2.00000 34 -21.2130 2.00000 35 -20.3610 2.00000 36 -20.3089 2.00000 37 -20.2580 2.00000 38 -20.2266 2.00000 39 -20.0831 2.00000 40 -20.0050 2.00000 41 -14.8613 2.00000 42 -14.4682 2.00000 43 -14.2226 2.00000 44 -14.1990 2.00000 45 -13.8726 2.00000 46 -13.7411 2.00000 47 -13.4851 2.00000 48 -13.1417 2.00000 49 -12.9744 2.00000 50 -12.8730 2.00000 51 -12.8608 2.00000 52 -12.8223 2.00000 53 -12.5969 2.00000 54 -12.5771 2.00000 55 -12.0819 2.00000 56 -11.8570 2.00000 57 -11.7770 2.00000 58 -11.6304 2.00000 59 -11.5772 2.00000 60 -11.3395 2.00000 61 -11.2989 2.00000 62 -11.2336 2.00000 63 -10.9985 2.00000 64 -10.8123 2.00000 65 -10.7940 2.00000 66 -10.7507 2.00000 67 -10.6774 2.00000 68 -10.6695 2.00000 69 -10.6034 2.00000 70 -10.4806 2.00000 71 -10.4306 2.00000 72 -10.2378 2.00000 73 -10.1648 2.00000 74 -10.0516 2.00000 75 -10.0328 2.00000 76 -10.0205 2.00000 77 -9.9621 2.00000 78 -9.7710 2.00000 79 -9.7634 2.00000 80 -9.7566 2.00000 81 -9.7299 2.00000 82 -9.6133 2.00000 83 -9.6081 2.00000 84 -9.4784 2.00000 85 -9.1669 2.00000 86 -8.8884 2.00000 87 -8.7145 2.00000 88 -8.7103 2.00000 89 -8.5150 2.00000 90 -8.4984 2.00000 91 -8.4959 2.00000 92 -8.3660 2.00000 93 -8.3625 2.00000 94 -8.3395 2.00000 95 -8.2141 2.00000 96 -8.1364 2.00000 97 -8.0900 2.00000 98 -8.0465 2.00000 99 -7.9839 2.00000 100 -7.9828 2.00000 101 -7.9152 2.00000 102 -7.9119 2.00000 103 -7.9034 2.00000 104 -7.8486 2.00000 105 -7.8303 2.00000 106 -7.7850 2.00000 107 -7.7603 2.00000 108 -7.7458 2.00000 109 -7.7343 2.00000 110 -7.5264 2.00000 111 -7.5010 2.00000 112 -7.4540 2.00000 113 -7.4470 2.00000 114 -7.3024 2.00000 115 -7.1112 2.00000 116 -6.9198 2.00000 117 -6.8022 2.00000 118 -6.7594 2.00000 119 -6.7553 2.00000 120 -6.7135 2.00000 121 -6.7062 2.00000 122 -6.6875 2.00000 123 -6.4696 2.00000 124 -6.4645 2.00000 125 -6.3448 2.00000 126 -6.3202 2.00000 127 -6.2492 2.00000 128 -6.2417 2.00000 129 -6.1983 2.00000 130 -6.0460 2.00000 131 -6.0366 2.00000 132 -5.9921 2.00000 133 -5.3875 2.00000 134 -5.2963 2.00000 135 -5.2941 2.00000 136 -5.1917 2.00000 137 -4.9930 2.00000 138 -4.9317 2.00000 139 -4.8155 2.00000 140 -4.7405 2.00000 141 -4.4848 2.00000 142 -4.4763 2.00000 143 -4.4026 2.00000 144 -4.2588 2.00000 145 -4.2527 2.00000 146 -4.1311 2.00000 147 -3.9154 2.00000 148 -3.8867 2.00000 149 -3.7980 2.00000 150 -3.7768 2.00000 151 -3.6839 2.00000 152 -3.6605 2.00000 153 -3.5714 2.00000 154 -3.4282 2.00000 155 -2.4346 2.00000 156 -2.3749 2.00000 157 -2.2383 2.00000 158 -2.1346 2.00000 159 -1.9351 2.00000 160 -1.9109 2.00000 161 -1.5258 0.00000 162 -0.3262 0.00000 163 -0.0193 0.00000 164 0.3528 0.00000 165 1.0572 0.00000 166 1.2296 0.00000 167 1.4608 0.00000 168 1.8378 0.00000 169 1.9309 0.00000 170 1.9690 0.00000 171 1.9817 0.00000 172 2.1958 0.00000 173 2.4416 0.00000 174 2.5136 0.00000 175 2.6771 0.00000 176 2.7438 0.00000 177 2.8298 0.00000 178 2.9476 0.00000 179 2.9603 0.00000 180 2.9797 0.00000 181 3.0024 0.00000 182 3.1529 0.00000 183 3.1626 0.00000 184 3.2549 0.00000 185 3.3271 0.00000 186 3.4855 0.00000 187 3.5670 0.00000 188 3.7387 0.00000 189 3.7471 0.00000 190 3.7573 0.00000 191 3.8014 0.00000 192 3.9281 0.00000 193 4.1200 0.00000 194 4.1207 0.00000 195 4.1479 0.00000 196 4.2123 0.00000 197 4.3021 0.00000 198 4.4533 0.00000 199 4.4974 0.00000 200 4.6299 0.00000 201 4.7049 0.00000 202 4.8834 0.00000 203 4.9552 0.00000 204 5.0106 0.00000 205 5.1869 0.00000 206 5.2235 0.00000 207 5.2746 0.00000 208 5.2970 0.00000 209 5.3238 0.00000 210 5.3469 0.00000 211 5.4553 0.00000 212 5.4896 0.00000 213 5.5466 0.00000 214 5.5856 0.00000 215 5.6433 0.00000 216 5.6646 0.00000 217 5.7310 0.00000 218 5.7814 0.00000 219 5.7942 0.00000 220 5.8750 0.00000 221 5.8943 0.00000 222 5.9498 0.00000 223 5.9667 0.00000 224 6.0648 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5406 2.00000 2 -28.5317 2.00000 3 -26.3641 2.00000 4 -26.3593 2.00000 5 -25.7135 2.00000 6 -25.6694 2.00000 7 -25.5033 2.00000 8 -25.4652 2.00000 9 -25.3799 2.00000 10 -25.2668 2.00000 11 -25.0637 2.00000 12 -25.0415 2.00000 13 -24.6889 2.00000 14 -24.6755 2.00000 15 -24.4519 2.00000 16 -24.4378 2.00000 17 -24.4081 2.00000 18 -24.3970 2.00000 19 -24.2244 2.00000 20 -24.1875 2.00000 21 -24.1427 2.00000 22 -24.0607 2.00000 23 -23.3088 2.00000 24 -23.2978 2.00000 25 -23.0913 2.00000 26 -23.0912 2.00000 27 -22.1258 2.00000 28 -22.1246 2.00000 29 -21.8375 2.00000 30 -21.8369 2.00000 31 -21.5686 2.00000 32 -21.5281 2.00000 33 -21.2859 2.00000 34 -21.2342 2.00000 35 -20.3416 2.00000 36 -20.3126 2.00000 37 -20.2663 2.00000 38 -20.2530 2.00000 39 -20.0568 2.00000 40 -20.0183 2.00000 41 -14.8411 2.00000 42 -14.6681 2.00000 43 -14.2172 2.00000 44 -14.2049 2.00000 45 -13.8761 2.00000 46 -13.7946 2.00000 47 -13.3403 2.00000 48 -13.2945 2.00000 49 -13.1073 2.00000 50 -13.0324 2.00000 51 -12.7894 2.00000 52 -12.7604 2.00000 53 -12.5729 2.00000 54 -12.5125 2.00000 55 -11.9899 2.00000 56 -11.9303 2.00000 57 -11.5935 2.00000 58 -11.5139 2.00000 59 -11.4917 2.00000 60 -11.2926 2.00000 61 -11.2493 2.00000 62 -11.2324 2.00000 63 -10.9621 2.00000 64 -10.8316 2.00000 65 -10.8147 2.00000 66 -10.7600 2.00000 67 -10.7010 2.00000 68 -10.6433 2.00000 69 -10.5926 2.00000 70 -10.5027 2.00000 71 -10.3051 2.00000 72 -10.2305 2.00000 73 -10.1125 2.00000 74 -10.0685 2.00000 75 -10.0353 2.00000 76 -9.9875 2.00000 77 -9.9734 2.00000 78 -9.9527 2.00000 79 -9.7646 2.00000 80 -9.7485 2.00000 81 -9.6947 2.00000 82 -9.5910 2.00000 83 -9.5576 2.00000 84 -9.4563 2.00000 85 -9.1117 2.00000 86 -8.8842 2.00000 87 -8.8127 2.00000 88 -8.7291 2.00000 89 -8.5780 2.00000 90 -8.5538 2.00000 91 -8.4017 2.00000 92 -8.3763 2.00000 93 -8.3320 2.00000 94 -8.2916 2.00000 95 -8.2181 2.00000 96 -8.1275 2.00000 97 -8.0834 2.00000 98 -8.0765 2.00000 99 -8.0500 2.00000 100 -8.0397 2.00000 101 -8.0183 2.00000 102 -7.9826 2.00000 103 -7.9410 2.00000 104 -7.8332 2.00000 105 -7.8226 2.00000 106 -7.7735 2.00000 107 -7.7190 2.00000 108 -7.7169 2.00000 109 -7.6648 2.00000 110 -7.5094 2.00000 111 -7.4897 2.00000 112 -7.4778 2.00000 113 -7.4417 2.00000 114 -7.4353 2.00000 115 -7.0591 2.00000 116 -7.0185 2.00000 117 -6.8243 2.00000 118 -6.8081 2.00000 119 -6.7350 2.00000 120 -6.7183 2.00000 121 -6.6628 2.00000 122 -6.6092 2.00000 123 -6.4170 2.00000 124 -6.3966 2.00000 125 -6.3457 2.00000 126 -6.3436 2.00000 127 -6.2773 2.00000 128 -6.2237 2.00000 129 -6.1994 2.00000 130 -6.1628 2.00000 131 -6.1077 2.00000 132 -6.0829 2.00000 133 -5.3713 2.00000 134 -5.3309 2.00000 135 -5.2912 2.00000 136 -5.2073 2.00000 137 -4.9707 2.00000 138 -4.9344 2.00000 139 -4.8008 2.00000 140 -4.7688 2.00000 141 -4.4881 2.00000 142 -4.4758 2.00000 143 -4.3485 2.00000 144 -4.2908 2.00000 145 -4.2562 2.00000 146 -4.2077 2.00000 147 -3.9298 2.00000 148 -3.9229 2.00000 149 -3.7641 2.00000 150 -3.7543 2.00000 151 -3.6833 2.00000 152 -3.6828 2.00000 153 -3.5246 2.00000 154 -3.4538 2.00000 155 -2.4054 2.00000 156 -2.3774 2.00000 157 -2.2088 2.00000 158 -2.1575 2.00000 159 -1.9362 2.00000 160 -1.9249 2.00000 161 -1.1755 0.00000 162 -0.4551 0.00000 163 0.3239 0.00000 164 0.3756 0.00000 165 0.7813 0.00000 166 1.1215 0.00000 167 1.5488 0.00000 168 1.5744 0.00000 169 1.7454 0.00000 170 1.8527 0.00000 171 2.1748 0.00000 172 2.3300 0.00000 173 2.4372 0.00000 174 2.4663 0.00000 175 2.5862 0.00000 176 2.7086 0.00000 177 2.7550 0.00000 178 2.9083 0.00000 179 3.0335 0.00000 180 3.0735 0.00000 181 3.1346 0.00000 182 3.1423 0.00000 183 3.2716 0.00000 184 3.3391 0.00000 185 3.3606 0.00000 186 3.4809 0.00000 187 3.5061 0.00000 188 3.7113 0.00000 189 3.7307 0.00000 190 3.8373 0.00000 191 3.8859 0.00000 192 4.0513 0.00000 193 4.1434 0.00000 194 4.2029 0.00000 195 4.2627 0.00000 196 4.3593 0.00000 197 4.4890 0.00000 198 4.5142 0.00000 199 4.6039 0.00000 200 4.6332 0.00000 201 4.7904 0.00000 202 4.8065 0.00000 203 4.8851 0.00000 204 4.9596 0.00000 205 4.9898 0.00000 206 5.1155 0.00000 207 5.1551 0.00000 208 5.1936 0.00000 209 5.3037 0.00000 210 5.4154 0.00000 211 5.4182 0.00000 212 5.5157 0.00000 213 5.5179 0.00000 214 5.5389 0.00000 215 5.6444 0.00000 216 5.6602 0.00000 217 5.7576 0.00000 218 5.7847 0.00000 219 5.8115 0.00000 220 5.8404 0.00000 221 5.9175 0.00000 222 5.9247 0.00000 223 6.0176 0.00000 224 6.0204 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5384 2.00000 2 -28.5384 2.00000 3 -26.3621 2.00000 4 -26.3621 2.00000 5 -25.6804 2.00000 6 -25.6804 2.00000 7 -25.5440 2.00000 8 -25.5440 2.00000 9 -25.2280 2.00000 10 -25.2280 2.00000 11 -25.0841 2.00000 12 -25.0841 2.00000 13 -24.6269 2.00000 14 -24.6269 2.00000 15 -24.4036 2.00000 16 -24.4036 2.00000 17 -24.3918 2.00000 18 -24.3918 2.00000 19 -24.3328 2.00000 20 -24.3328 2.00000 21 -24.1068 2.00000 22 -24.1068 2.00000 23 -23.3031 2.00000 24 -23.3031 2.00000 25 -23.0909 2.00000 26 -23.0909 2.00000 27 -22.1290 2.00000 28 -22.1290 2.00000 29 -21.8039 2.00000 30 -21.8039 2.00000 31 -21.5714 2.00000 32 -21.5714 2.00000 33 -21.2723 2.00000 34 -21.2723 2.00000 35 -20.3315 2.00000 36 -20.3315 2.00000 37 -20.2417 2.00000 38 -20.2417 2.00000 39 -20.0448 2.00000 40 -20.0448 2.00000 41 -14.7160 2.00000 42 -14.7160 2.00000 43 -14.2116 2.00000 44 -14.2116 2.00000 45 -13.6371 2.00000 46 -13.6371 2.00000 47 -13.4450 2.00000 48 -13.4450 2.00000 49 -12.9208 2.00000 50 -12.9208 2.00000 51 -12.8503 2.00000 52 -12.8503 2.00000 53 -12.6250 2.00000 54 -12.6250 2.00000 55 -11.9238 2.00000 56 -11.9238 2.00000 57 -11.6365 2.00000 58 -11.6365 2.00000 59 -11.4946 2.00000 60 -11.4946 2.00000 61 -11.2850 2.00000 62 -11.2850 2.00000 63 -10.8879 2.00000 64 -10.8879 2.00000 65 -10.7663 2.00000 66 -10.7663 2.00000 67 -10.7275 2.00000 68 -10.7275 2.00000 69 -10.5929 2.00000 70 -10.5929 2.00000 71 -10.2989 2.00000 72 -10.2989 2.00000 73 -10.0899 2.00000 74 -10.0899 2.00000 75 -10.0107 2.00000 76 -10.0107 2.00000 77 -9.8492 2.00000 78 -9.8492 2.00000 79 -9.7299 2.00000 80 -9.7299 2.00000 81 -9.6975 2.00000 82 -9.6975 2.00000 83 -9.5742 2.00000 84 -9.5742 2.00000 85 -8.9808 2.00000 86 -8.9808 2.00000 87 -8.7121 2.00000 88 -8.7121 2.00000 89 -8.5216 2.00000 90 -8.5216 2.00000 91 -8.4561 2.00000 92 -8.4561 2.00000 93 -8.3439 2.00000 94 -8.3439 2.00000 95 -8.1612 2.00000 96 -8.1612 2.00000 97 -8.0672 2.00000 98 -8.0672 2.00000 99 -8.0324 2.00000 100 -8.0324 2.00000 101 -7.9466 2.00000 102 -7.9466 2.00000 103 -7.8587 2.00000 104 -7.8587 2.00000 105 -7.7674 2.00000 106 -7.7674 2.00000 107 -7.7403 2.00000 108 -7.7403 2.00000 109 -7.5488 2.00000 110 -7.5488 2.00000 111 -7.4803 2.00000 112 -7.4803 2.00000 113 -7.4306 2.00000 114 -7.4306 2.00000 115 -7.0650 2.00000 116 -7.0650 2.00000 117 -6.8560 2.00000 118 -6.8560 2.00000 119 -6.7176 2.00000 120 -6.7176 2.00000 121 -6.6702 2.00000 122 -6.6702 2.00000 123 -6.4188 2.00000 124 -6.4188 2.00000 125 -6.3204 2.00000 126 -6.3204 2.00000 127 -6.2267 2.00000 128 -6.2267 2.00000 129 -6.1465 2.00000 130 -6.1465 2.00000 131 -6.0253 2.00000 132 -6.0253 2.00000 133 -5.3182 2.00000 134 -5.3182 2.00000 135 -5.2321 2.00000 136 -5.2321 2.00000 137 -4.9780 2.00000 138 -4.9780 2.00000 139 -4.7745 2.00000 140 -4.7745 2.00000 141 -4.4675 2.00000 142 -4.4675 2.00000 143 -4.3050 2.00000 144 -4.3050 2.00000 145 -4.2400 2.00000 146 -4.2400 2.00000 147 -3.9186 2.00000 148 -3.9186 2.00000 149 -3.7583 2.00000 150 -3.7583 2.00000 151 -3.6996 2.00000 152 -3.6996 2.00000 153 -3.4921 2.00000 154 -3.4921 2.00000 155 -2.3965 2.00000 156 -2.3965 2.00000 157 -2.1858 2.00000 158 -2.1858 2.00000 159 -1.9291 2.00000 160 -1.9291 2.00000 161 -1.1064 0.00000 162 -1.1064 0.00000 163 0.3963 0.00000 164 0.3963 0.00000 165 1.2209 0.00000 166 1.2209 0.00000 167 1.5754 0.00000 168 1.5754 0.00000 169 1.8685 0.00000 170 1.8685 0.00000 171 2.1203 0.00000 172 2.1203 0.00000 173 2.4380 0.00000 174 2.4380 0.00000 175 2.6343 0.00000 176 2.6343 0.00000 177 2.8867 0.00000 178 2.8867 0.00000 179 3.0200 0.00000 180 3.0200 0.00000 181 3.0932 0.00000 182 3.0932 0.00000 183 3.2264 0.00000 184 3.2264 0.00000 185 3.3785 0.00000 186 3.3785 0.00000 187 3.5815 0.00000 188 3.5815 0.00000 189 3.7577 0.00000 190 3.7577 0.00000 191 3.9310 0.00000 192 3.9310 0.00000 193 4.2750 0.00000 194 4.2750 0.00000 195 4.4120 0.00000 196 4.4120 0.00000 197 4.4959 0.00000 198 4.4959 0.00000 199 4.5938 0.00000 200 4.5938 0.00000 201 4.7615 0.00000 202 4.7615 0.00000 203 4.9579 0.00000 204 4.9579 0.00000 205 4.9936 0.00000 206 4.9936 0.00000 207 5.1617 0.00000 208 5.1617 0.00000 209 5.1748 0.00000 210 5.1748 0.00000 211 5.4117 0.00000 212 5.4117 0.00000 213 5.5407 0.00000 214 5.5407 0.00000 215 5.5985 0.00000 216 5.5985 0.00000 217 5.6725 0.00000 218 5.6725 0.00000 219 5.8033 0.00000 220 5.8033 0.00000 221 5.8984 0.00000 222 5.8984 0.00000 223 5.9389 0.00000 224 5.9389 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5363 2.00000 2 -28.5360 2.00000 3 -26.3630 2.00000 4 -26.3603 2.00000 5 -25.6745 2.00000 6 -25.6630 2.00000 7 -25.5673 2.00000 8 -25.5592 2.00000 9 -25.2255 2.00000 10 -25.2055 2.00000 11 -25.1078 2.00000 12 -25.0952 2.00000 13 -24.6922 2.00000 14 -24.6904 2.00000 15 -24.4481 2.00000 16 -24.4370 2.00000 17 -24.4030 2.00000 18 -24.4021 2.00000 19 -24.2113 2.00000 20 -24.2075 2.00000 21 -24.0944 2.00000 22 -24.0938 2.00000 23 -23.3098 2.00000 24 -23.2965 2.00000 25 -23.0927 2.00000 26 -23.0906 2.00000 27 -22.1272 2.00000 28 -22.1234 2.00000 29 -21.8468 2.00000 30 -21.8332 2.00000 31 -21.5542 2.00000 32 -21.5279 2.00000 33 -21.2894 2.00000 34 -21.2393 2.00000 35 -20.3424 2.00000 36 -20.3143 2.00000 37 -20.2602 2.00000 38 -20.2573 2.00000 39 -20.0610 2.00000 40 -20.0133 2.00000 41 -14.8002 2.00000 42 -14.7422 2.00000 43 -14.2214 2.00000 44 -14.2022 2.00000 45 -13.7571 2.00000 46 -13.7304 2.00000 47 -13.4298 2.00000 48 -13.3716 2.00000 49 -13.1048 2.00000 50 -13.0631 2.00000 51 -12.8209 2.00000 52 -12.7415 2.00000 53 -12.5614 2.00000 54 -12.5469 2.00000 55 -11.8678 2.00000 56 -11.7821 2.00000 57 -11.6804 2.00000 58 -11.6494 2.00000 59 -11.4506 2.00000 60 -11.3224 2.00000 61 -11.3042 2.00000 62 -11.1319 2.00000 63 -10.9717 2.00000 64 -10.8612 2.00000 65 -10.7919 2.00000 66 -10.7803 2.00000 67 -10.7181 2.00000 68 -10.6590 2.00000 69 -10.6214 2.00000 70 -10.4679 2.00000 71 -10.2472 2.00000 72 -10.2440 2.00000 73 -10.0860 2.00000 74 -10.0769 2.00000 75 -10.0315 2.00000 76 -9.9778 2.00000 77 -9.9630 2.00000 78 -9.9419 2.00000 79 -9.7293 2.00000 80 -9.6890 2.00000 81 -9.6860 2.00000 82 -9.6733 2.00000 83 -9.5566 2.00000 84 -9.5297 2.00000 85 -9.0543 2.00000 86 -9.0061 2.00000 87 -8.7736 2.00000 88 -8.7511 2.00000 89 -8.6237 2.00000 90 -8.5573 2.00000 91 -8.4068 2.00000 92 -8.3862 2.00000 93 -8.3066 2.00000 94 -8.2939 2.00000 95 -8.1839 2.00000 96 -8.1678 2.00000 97 -8.1233 2.00000 98 -8.0968 2.00000 99 -8.0354 2.00000 100 -8.0245 2.00000 101 -7.9823 2.00000 102 -7.9787 2.00000 103 -7.8972 2.00000 104 -7.8609 2.00000 105 -7.7889 2.00000 106 -7.7569 2.00000 107 -7.6737 2.00000 108 -7.6711 2.00000 109 -7.5649 2.00000 110 -7.5601 2.00000 111 -7.5364 2.00000 112 -7.4544 2.00000 113 -7.4369 2.00000 114 -7.3912 2.00000 115 -7.1580 2.00000 116 -7.0201 2.00000 117 -6.9538 2.00000 118 -6.7629 2.00000 119 -6.7383 2.00000 120 -6.6993 2.00000 121 -6.6545 2.00000 122 -6.6533 2.00000 123 -6.4376 2.00000 124 -6.3997 2.00000 125 -6.3682 2.00000 126 -6.2661 2.00000 127 -6.2606 2.00000 128 -6.2362 2.00000 129 -6.2000 2.00000 130 -6.1671 2.00000 131 -6.0957 2.00000 132 -6.0873 2.00000 133 -5.3895 2.00000 134 -5.3120 2.00000 135 -5.2885 2.00000 136 -5.1802 2.00000 137 -4.9868 2.00000 138 -4.9017 2.00000 139 -4.8093 2.00000 140 -4.8064 2.00000 141 -4.5214 2.00000 142 -4.4049 2.00000 143 -4.3630 2.00000 144 -4.3107 2.00000 145 -4.2374 2.00000 146 -4.2131 2.00000 147 -3.9303 2.00000 148 -3.9164 2.00000 149 -3.8146 2.00000 150 -3.7206 2.00000 151 -3.6937 2.00000 152 -3.6929 2.00000 153 -3.5020 2.00000 154 -3.4540 2.00000 155 -2.4126 2.00000 156 -2.3798 2.00000 157 -2.2187 2.00000 158 -2.1416 2.00000 159 -1.9377 2.00000 160 -1.9193 2.00000 161 -0.9110 0.00000 162 -0.7555 0.00000 163 0.1902 0.00000 164 0.3041 0.00000 165 0.8965 0.00000 166 1.0660 0.00000 167 1.5527 0.00000 168 1.6613 0.00000 169 2.0468 0.00000 170 2.0641 0.00000 171 2.0893 0.00000 172 2.2652 0.00000 173 2.4735 0.00000 174 2.5242 0.00000 175 2.6087 0.00000 176 2.6674 0.00000 177 2.8400 0.00000 178 2.8797 0.00000 179 2.9703 0.00000 180 3.1066 0.00000 181 3.1371 0.00000 182 3.1477 0.00000 183 3.2300 0.00000 184 3.2424 0.00000 185 3.3318 0.00000 186 3.3885 0.00000 187 3.6074 0.00000 188 3.6262 0.00000 189 3.6914 0.00000 190 3.7233 0.00000 191 3.8592 0.00000 192 3.9018 0.00000 193 4.1589 0.00000 194 4.1766 0.00000 195 4.3309 0.00000 196 4.3913 0.00000 197 4.4592 0.00000 198 4.4789 0.00000 199 4.6548 0.00000 200 4.6809 0.00000 201 4.7957 0.00000 202 4.8423 0.00000 203 4.8557 0.00000 204 4.9768 0.00000 205 4.9980 0.00000 206 5.0153 0.00000 207 5.0481 0.00000 208 5.2089 0.00000 209 5.2590 0.00000 210 5.3601 0.00000 211 5.3977 0.00000 212 5.4983 0.00000 213 5.5839 0.00000 214 5.6016 0.00000 215 5.6576 0.00000 216 5.6595 0.00000 217 5.6761 0.00000 218 5.7288 0.00000 219 5.7784 0.00000 220 5.8229 0.00000 221 5.8791 0.00000 222 5.8875 0.00000 223 5.9283 0.00000 224 6.0155 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.017 -0.045 0.015 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289262 Edisp (eV): -5.31564 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.46719 78994.04996-85540.45402 -393.28794 365.99410 318.73586 Hartree 83400.09185 83722.91366-77770.94013 -201.86625 185.47516 186.87451 E(xc) -1470.61320 -1470.17568 -1473.86558 -0.92386 0.90803 0.88228 Local ************************158944.20125 560.10736 -519.10773 -480.00739 n-local -842.91491 -835.54658 -856.89839 -3.12236 0.74982 1.05851 augment 206.76898 209.08652 220.09173 2.22603 -2.08855 -1.56788 Kinetic 6062.91049 6083.31904 6268.02792 37.09256 -31.57669 -27.19845 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70529 -6.43177 -5.81893 0.05398 -0.17366 0.02618 ------------------------------------------------------------------------------------- Total 3.07189 1.14660 -2.91750 0.27952 0.18048 -1.19639 in kB 2.65167 0.98975 -2.51839 0.24128 0.15579 -1.03273 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.385E+01 0.264E+01 0.145E+03 -.330E+01 -.205E+01 -.146E+03 -.551E+00 -.617E+00 0.154E+01 0.439E-04 0.479E-03 -.285E-02 0.385E+01 0.264E+01 0.145E+03 -.330E+01 -.205E+01 -.146E+03 -.551E+00 -.617E+00 0.154E+01 0.439E-04 0.479E-03 -.285E-02 -.395E+00 0.770E+00 -.278E+03 0.136E+00 -.137E+01 0.277E+03 0.255E+00 0.613E+00 0.106E+01 -.757E-04 0.811E-03 0.149E-02 -.395E+00 0.770E+00 -.278E+03 0.136E+00 -.137E+01 0.277E+03 0.255E+00 0.613E+00 0.106E+01 -.757E-04 0.811E-03 0.149E-02 -.105E+02 -.794E+01 -.287E+03 0.900E+01 0.940E+01 0.282E+03 0.146E+01 -.149E+01 0.589E+01 0.100E-02 0.147E-02 0.731E-02 0.451E+01 0.331E+01 0.991E+03 -.573E+01 -.612E+01 -.998E+03 0.121E+01 0.290E+01 0.611E+01 0.680E-03 -.612E-02 -.674E-02 -.105E+02 -.794E+01 -.287E+03 0.900E+01 0.940E+01 0.282E+03 0.146E+01 -.149E+01 0.589E+01 0.100E-02 0.147E-02 0.731E-02 0.451E+01 0.331E+01 0.991E+03 -.573E+01 -.612E+01 -.998E+03 0.121E+01 0.290E+01 0.611E+01 0.680E-03 -.612E-02 -.674E-02 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.104E+02 -.593E-02 0.294E-02 0.692E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.692E-02 -.272E-02 -.119E-01 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.104E+02 -.593E-02 0.294E-02 0.692E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.692E-02 -.272E-02 -.119E-01 -.164E+02 -.906E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.204E+01 -.110E+02 -.304E+02 0.784E-02 -.162E-02 0.991E-02 -.168E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.340E+01 0.423E+02 0.327E+02 0.129E-02 -.845E-02 0.271E-02 -.164E+02 -.906E+02 -.856E+03 0.185E+02 0.102E+03 0.886E+03 -.204E+01 -.110E+02 -.304E+02 0.784E-02 -.162E-02 0.991E-02 -.168E+02 0.235E+03 0.125E+04 0.202E+02 -.277E+03 -.128E+04 -.340E+01 0.423E+02 0.327E+02 0.129E-02 -.845E-02 0.271E-02 0.101E+02 -.202E+03 0.357E+02 -.131E+02 0.243E+03 -.666E+02 0.305E+01 -.408E+02 0.308E+02 -.547E-02 -.459E-02 0.126E-01 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 -.165E-03 -.796E-02 -.155E-01 0.101E+02 -.202E+03 0.357E+02 -.131E+02 0.243E+03 -.666E+02 0.305E+01 -.408E+02 0.308E+02 -.547E-02 -.459E-02 0.126E-01 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 -.165E-03 -.796E-02 -.155E-01 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.233E+03 0.342E+02 0.267E+02 0.763E+01 0.140E-02 -.115E-01 0.221E-01 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.717E+01 0.847E-02 -.395E-02 -.763E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.233E+03 0.342E+02 0.267E+02 0.763E+01 0.140E-02 -.115E-01 0.221E-01 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.717E+01 0.847E-02 -.395E-02 -.763E-02 -.602E+01 -.143E+02 0.195E+03 -.889E+01 0.826E+01 -.230E+03 0.149E+02 0.599E+01 0.352E+02 0.134E-02 0.947E-03 -.203E-01 0.154E+02 0.272E+02 0.591E+03 -.623E+01 -.383E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.489E-02 0.245E-02 -.184E-02 -.602E+01 -.143E+02 0.195E+03 -.889E+01 0.826E+01 -.230E+03 0.149E+02 0.599E+01 0.352E+02 0.134E-02 0.947E-03 -.203E-01 0.154E+02 0.272E+02 0.591E+03 -.623E+01 -.383E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.489E-02 0.245E-02 -.184E-02 -.391E+02 0.417E+02 0.951E+02 0.757E+02 -.496E+02 -.776E+02 -.366E+02 0.785E+01 -.176E+02 -.888E-02 0.117E-01 -.483E-02 0.445E+02 -.545E+02 0.731E+03 -.673E+02 0.613E+02 -.719E+03 0.228E+02 -.687E+01 -.120E+02 0.107E-02 0.107E-01 -.186E-01 -.391E+02 0.417E+02 0.951E+02 0.757E+02 -.496E+02 -.776E+02 -.366E+02 0.785E+01 -.176E+02 -.888E-02 0.117E-01 -.483E-02 0.445E+02 -.545E+02 0.731E+03 -.673E+02 0.613E+02 -.719E+03 0.228E+02 -.687E+01 -.120E+02 0.107E-02 0.107E-01 -.186E-01 0.560E+02 -.313E+02 0.168E+03 -.762E+02 0.394E+02 -.137E+03 0.202E+02 -.811E+01 -.316E+02 -.114E-02 -.661E-02 -.295E-02 -.565E+02 -.897E+01 0.523E+03 0.429E+02 -.375E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.510E-03 0.403E-02 -.151E-01 0.560E+02 -.313E+02 0.168E+03 -.762E+02 0.394E+02 -.137E+03 0.202E+02 -.811E+01 -.316E+02 -.114E-02 -.661E-02 -.295E-02 -.565E+02 -.897E+01 0.523E+03 0.429E+02 -.375E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.510E-03 0.403E-02 -.151E-01 0.432E+01 -.723E+01 -.752E+03 -.224E+02 0.821E+01 0.780E+03 0.181E+02 -.958E+00 -.280E+02 -.431E-02 -.905E-02 -.146E-03 0.321E+02 0.764E+01 -.108E+04 -.529E+02 0.861E+01 0.111E+04 0.209E+02 -.163E+02 -.277E+02 0.189E-01 0.213E-02 -.488E-02 0.432E+01 -.723E+01 -.752E+03 -.224E+02 0.821E+01 0.780E+03 0.181E+02 -.958E+00 -.280E+02 -.431E-02 -.905E-02 -.146E-03 0.321E+02 0.764E+01 -.108E+04 -.529E+02 0.861E+01 0.111E+04 0.209E+02 -.163E+02 -.277E+02 0.189E-01 0.213E-02 -.488E-02 0.218E+01 0.191E+01 -.787E+03 0.145E+02 0.666E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.544E-02 -.965E-02 0.405E-02 -.321E+02 0.939E+01 -.108E+04 0.534E+02 0.904E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.142E-02 0.665E-02 0.937E-02 0.218E+01 0.191E+01 -.787E+03 0.145E+02 0.666E+00 0.814E+03 -.168E+02 -.256E+01 -.267E+02 0.544E-02 -.965E-02 0.405E-02 -.321E+02 0.939E+01 -.108E+04 0.534E+02 0.904E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.142E-02 0.665E-02 0.937E-02 -.314E+02 -.362E+02 -.110E+04 0.570E+02 0.440E+02 0.107E+04 -.256E+02 -.782E+01 0.330E+02 0.138E-01 0.141E-01 0.209E-02 0.513E+01 -.106E+02 -.395E+03 -.381E+01 0.259E+02 0.419E+03 -.133E+01 -.153E+02 -.245E+02 -.204E-02 0.496E-03 0.549E-02 -.314E+02 -.362E+02 -.110E+04 0.570E+02 0.440E+02 0.107E+04 -.256E+02 -.782E+01 0.330E+02 0.138E-01 0.141E-01 0.209E-02 0.513E+01 -.106E+02 -.395E+03 -.381E+01 0.259E+02 0.419E+03 -.133E+01 -.153E+02 -.245E+02 -.204E-02 0.496E-03 0.549E-02 0.101E+02 -.533E+02 -.243E+02 -.118E+02 0.597E+02 0.294E+02 0.176E+01 -.641E+01 -.508E+01 -.303E-03 0.461E-03 -.103E-02 0.989E+00 0.120E+02 0.173E+03 0.780E+00 -.149E+02 -.178E+03 -.176E+01 0.291E+01 0.456E+01 -.617E-03 0.187E-03 -.154E-02 0.101E+02 -.533E+02 -.243E+02 -.118E+02 0.597E+02 0.294E+02 0.176E+01 -.641E+01 -.508E+01 -.303E-03 0.461E-03 -.103E-02 0.989E+00 0.120E+02 0.173E+03 0.780E+00 -.149E+02 -.178E+03 -.176E+01 0.291E+01 0.456E+01 -.617E-03 0.187E-03 -.154E-02 -.497E+02 0.318E+02 -.509E+01 0.558E+02 -.363E+02 0.839E+01 -.614E+01 0.446E+01 -.330E+01 0.852E-04 -.424E-04 -.101E-02 0.417E+02 -.235E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.501E+01 0.220E+01 -.410E-03 0.139E-04 -.156E-02 -.497E+02 0.318E+02 -.509E+01 0.558E+02 -.363E+02 0.839E+01 -.614E+01 0.446E+01 -.330E+01 0.852E-04 -.424E-04 -.101E-02 0.417E+02 -.235E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.501E+01 0.220E+01 -.410E-03 0.139E-04 -.156E-02 0.564E+02 0.524E+02 0.493E+02 -.626E+02 -.576E+02 -.513E+02 0.620E+01 0.519E+01 0.209E+01 -.512E-03 0.554E-03 -.930E-03 -.352E+02 -.244E+02 0.113E+03 0.413E+02 0.283E+02 -.113E+03 -.609E+01 -.389E+01 -.274E+00 -.203E-04 0.152E-03 -.216E-02 0.564E+02 0.524E+02 0.493E+02 -.626E+02 -.576E+02 -.513E+02 0.620E+01 0.519E+01 0.209E+01 -.512E-03 0.554E-03 -.930E-03 -.352E+02 -.244E+02 0.113E+03 0.413E+02 0.283E+02 -.113E+03 -.609E+01 -.389E+01 -.274E+00 -.203E-04 0.152E-03 -.216E-02 0.250E+02 -.562E+02 0.248E+02 -.280E+02 0.633E+02 -.256E+02 0.293E+01 -.717E+01 0.863E+00 -.327E-03 0.125E-03 -.630E-03 -.857E+01 0.220E+02 0.191E+03 0.917E+01 -.275E+02 -.195E+03 -.585E+00 0.545E+01 0.479E+01 0.616E-03 0.658E-03 -.198E-02 0.250E+02 -.562E+02 0.248E+02 -.280E+02 0.633E+02 -.256E+02 0.293E+01 -.717E+01 0.863E+00 -.327E-03 0.125E-03 -.630E-03 -.857E+01 0.220E+02 0.191E+03 0.917E+01 -.275E+02 -.195E+03 -.585E+00 0.545E+01 0.479E+01 0.616E-03 0.658E-03 -.198E-02 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 0.509E-03 -.239E-03 -.104E-02 0.143E+01 -.258E+01 0.163E+03 -.484E+01 0.313E+01 -.168E+03 0.343E+01 -.546E+00 0.473E+01 0.421E-03 0.194E-03 -.172E-02 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 0.509E-03 -.239E-03 -.104E-02 0.143E+01 -.258E+01 0.163E+03 -.484E+01 0.313E+01 -.168E+03 0.343E+01 -.546E+00 0.473E+01 0.421E-03 0.194E-03 -.172E-02 0.297E+02 0.251E+02 0.822E+02 -.318E+02 -.289E+02 -.859E+02 0.215E+01 0.371E+01 0.378E+01 0.435E-04 -.235E-03 -.715E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.853E-06 0.251E-03 -.170E-02 0.297E+02 0.251E+02 0.822E+02 -.318E+02 -.289E+02 -.859E+02 0.215E+01 0.371E+01 0.378E+01 0.435E-04 -.235E-03 -.715E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.687E+01 -.391E+01 0.160E+01 -.853E-06 0.251E-03 -.170E-02 0.283E+01 -.218E+02 -.400E+02 -.401E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.569E+01 -.385E-03 -.689E-03 0.664E-03 0.154E+02 0.624E+02 -.149E+03 -.157E+02 -.696E+02 0.147E+03 0.259E+00 0.717E+01 0.244E+01 0.130E-02 0.481E-04 0.335E-03 0.283E+01 -.218E+02 -.400E+02 -.401E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.569E+01 -.385E-03 -.689E-03 0.664E-03 0.154E+02 0.624E+02 -.149E+03 -.157E+02 -.696E+02 0.147E+03 0.259E+00 0.717E+01 0.244E+01 0.130E-02 0.481E-04 0.335E-03 -.497E+02 0.126E+02 -.104E+03 0.560E+02 -.165E+02 0.103E+03 -.628E+01 0.388E+01 0.136E+01 -.257E-03 -.465E-03 0.610E-03 -.515E+02 -.203E+02 -.149E+03 0.578E+02 0.227E+02 0.146E+03 -.631E+01 -.248E+01 0.314E+01 0.316E-03 -.386E-03 0.771E-03 -.497E+02 0.126E+02 -.104E+03 0.560E+02 -.165E+02 0.103E+03 -.628E+01 0.388E+01 0.136E+01 -.257E-03 -.465E-03 0.610E-03 -.515E+02 -.203E+02 -.149E+03 0.578E+02 0.227E+02 0.146E+03 -.631E+01 -.248E+01 0.314E+01 0.316E-03 -.386E-03 0.771E-03 0.477E+02 0.157E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.648E-03 -.542E-03 0.917E-03 0.511E+02 -.161E+02 -.144E+03 -.576E+02 0.184E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.421E-03 0.888E-03 0.932E-03 0.477E+02 0.157E+02 -.105E+03 -.537E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.648E-03 -.542E-03 0.917E-03 0.511E+02 -.161E+02 -.144E+03 -.576E+02 0.184E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.421E-03 0.888E-03 0.932E-03 -.347E+01 -.132E+02 -.494E+02 0.455E+01 0.170E+02 0.443E+02 -.111E+01 -.376E+01 0.514E+01 0.460E-03 -.857E-04 0.741E-03 -.134E+02 0.669E+02 -.155E+03 0.136E+02 -.744E+02 0.153E+03 -.150E+00 0.755E+01 0.192E+01 -.302E-03 0.299E-03 0.140E-02 -.347E+01 -.132E+02 -.494E+02 0.455E+01 0.170E+02 0.443E+02 -.111E+01 -.376E+01 0.514E+01 0.460E-03 -.857E-04 0.741E-03 -.134E+02 0.669E+02 -.155E+03 0.136E+02 -.744E+02 0.153E+03 -.150E+00 0.755E+01 0.192E+01 -.302E-03 0.299E-03 0.140E-02 0.648E+02 -.488E+02 -.211E+03 -.714E+02 0.537E+02 0.213E+03 0.656E+01 -.484E+01 -.221E+01 0.779E-03 0.565E-03 0.545E-03 0.378E+02 0.109E+02 -.526E+01 -.444E+02 -.125E+02 0.132E+01 0.662E+01 0.163E+01 0.391E+01 0.197E-03 0.183E-03 0.951E-03 0.648E+02 -.488E+02 -.211E+03 -.714E+02 0.537E+02 0.213E+03 0.656E+01 -.484E+01 -.221E+01 0.779E-03 0.565E-03 0.545E-03 0.378E+02 0.109E+02 -.526E+01 -.444E+02 -.125E+02 0.132E+01 0.662E+01 0.163E+01 0.391E+01 0.197E-03 0.183E-03 0.951E-03 -.153E+02 0.531E+02 -.245E+03 0.168E+02 -.589E+02 0.251E+03 -.154E+01 0.576E+01 -.599E+01 0.108E-02 0.770E-03 0.636E-03 -.329E+02 0.220E+02 -.551E+01 0.392E+02 -.247E+02 0.158E+01 -.631E+01 0.268E+01 0.391E+01 -.102E-03 -.118E-03 0.908E-03 -.153E+02 0.531E+02 -.245E+03 0.168E+02 -.589E+02 0.251E+03 -.154E+01 0.576E+01 -.599E+01 0.108E-02 0.770E-03 0.636E-03 -.329E+02 0.220E+02 -.551E+01 0.392E+02 -.247E+02 0.158E+01 -.631E+01 0.268E+01 0.391E+01 -.102E-03 -.118E-03 0.908E-03 ----------------------------------------------------------------------------------------------- -.390E+01 0.441E+02 0.149E+03 -.291E-12 0.675E-13 -.357E-11 0.385E+01 -.441E+02 -.149E+03 0.524E-01 -.215E-01 -.716E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25886 -0.10549 15.12632 0.000393 -0.007388 0.017621 3.34638 4.84480 15.12632 0.000393 -0.007388 0.017621 6.97644 9.12796 21.22816 -0.007054 0.004456 -0.003991 3.37121 4.17767 21.22816 -0.007054 0.004456 -0.003991 3.26180 8.19825 19.01226 0.002192 -0.021940 0.001442 3.79600 1.50453 12.62245 -0.002277 0.075375 0.065406 6.86703 3.24796 19.01226 0.002192 -0.021940 0.001442 0.19076 6.45483 12.62245 -0.002277 0.075375 0.065406 0.89929 2.45906 18.77896 -0.011543 0.018420 0.003869 6.29442 7.38053 12.29926 0.014254 -0.017690 -0.017336 4.50453 7.40935 18.77896 -0.011543 0.018420 0.003869 2.68918 2.43023 12.29926 0.014254 -0.017690 -0.017336 3.36147 8.75071 20.48076 0.003617 0.007437 -0.010194 3.89110 0.34172 11.77588 0.001062 -0.017560 -0.014336 6.96670 3.80042 20.48076 0.003617 0.007437 -0.010194 0.28587 5.29202 11.77588 0.001062 -0.017560 -0.014336 3.11303 9.33953 18.13833 0.010695 0.009070 -0.009470 3.55198 0.99383 14.09741 0.011608 -0.014688 -0.035347 6.71827 4.38924 18.13833 0.010695 0.009070 -0.009470 -0.05325 5.94413 14.09741 0.011608 -0.014688 -0.035347 2.10068 7.27835 18.97534 -0.000618 -0.008459 -0.001336 5.09017 2.28538 12.69405 -0.006474 -0.022520 -0.005769 5.70591 2.32806 18.97534 -0.000618 -0.008459 -0.001336 1.48494 7.23568 12.69405 -0.006474 -0.022520 -0.005769 1.10546 0.61248 16.55994 0.029601 -0.039603 0.001249 5.40896 8.78297 14.20489 -0.015237 0.036334 0.043540 4.71069 5.56277 16.55994 0.029601 -0.039603 0.001249 1.80373 3.83268 14.20489 -0.015237 0.036334 0.043540 1.83739 5.22691 16.62841 -0.013584 -0.037979 -0.003553 4.86630 4.59762 13.88717 0.015244 0.003554 -0.008604 5.44262 0.27661 16.62841 -0.013584 -0.037979 -0.003553 1.26107 9.54792 13.88717 0.015244 0.003554 -0.008604 0.51993 7.70883 15.87219 -0.019610 -0.005014 -0.009483 6.70551 1.90099 14.61722 -0.011356 -0.009517 -0.001405 4.12516 2.75853 15.87219 -0.019610 -0.005014 -0.009483 3.10027 6.85128 14.61722 -0.011356 -0.009517 -0.001405 1.29281 0.58069 20.65031 0.002490 0.000207 0.016227 1.28526 7.88491 22.00565 -0.000004 -0.000920 -0.018485 4.89804 5.53098 20.65031 0.002490 0.000207 0.016227 4.89050 2.93461 22.00565 -0.000004 -0.000920 -0.018485 1.80661 5.50656 20.79016 -0.020703 -0.002054 -0.025934 1.85454 2.91943 21.98309 0.017963 -0.052870 -0.004241 5.41185 0.55626 20.79016 -0.020703 -0.002054 -0.025934 5.45978 7.86972 21.98309 0.017963 -0.052870 -0.004241 3.47132 5.10736 23.15584 -0.006071 -0.005370 0.002937 3.31683 3.34753 19.41255 -0.014862 -0.007781 -0.020587 7.07655 0.15707 23.15584 -0.006071 -0.005370 0.002937 6.92206 8.29783 19.41255 -0.014862 -0.007781 -0.020587 0.91323 1.34766 17.16742 0.002802 0.018186 0.023352 5.73714 8.25077 13.37003 0.010445 -0.009941 -0.033968 4.51846 6.29795 17.16742 0.002802 0.018186 0.023352 2.13190 3.30047 13.37003 0.010445 -0.009941 -0.033968 1.82794 0.09831 16.96912 -0.016449 0.008966 -0.014334 4.71434 9.42906 13.91258 0.013902 0.004488 0.000791 5.43318 5.04861 16.96912 -0.016449 0.008966 -0.014334 1.10910 4.47876 13.91258 0.013902 0.004488 0.000791 1.10264 4.63543 16.38045 0.030582 0.012655 -0.012972 5.71631 5.12615 13.91740 0.016998 0.011200 0.005113 4.70788 9.58572 16.38045 0.030582 0.012655 -0.012972 2.11108 0.17586 13.91740 0.016998 0.011200 0.005113 1.44735 6.13089 16.50887 0.006659 -0.011885 -0.000501 4.96082 3.84099 13.23686 0.001446 -0.019401 -0.008346 5.05259 1.18059 16.50887 0.006659 -0.011885 -0.000501 1.35558 8.79128 13.23686 0.001446 -0.019401 -0.008346 1.39316 7.91661 15.46422 0.006954 -0.004410 0.002400 6.10001 2.00862 13.77974 -0.001080 0.000383 0.006681 4.99839 2.96631 15.46422 0.006954 -0.004410 0.002400 2.49478 6.95891 13.77974 -0.001080 0.000383 0.006681 0.15856 7.03031 15.16185 0.009849 0.007505 0.023593 0.32948 2.37805 14.41006 0.004886 0.007108 0.001182 3.76380 2.08002 15.16185 0.009849 0.007505 0.023593 3.93472 7.32834 14.41006 0.004886 0.007108 0.001182 1.13946 1.18017 19.85848 -0.015376 -0.005874 -0.012448 1.25952 6.94678 21.67359 -0.001984 0.014095 0.011292 4.74469 6.13047 19.85848 -0.015376 -0.005874 -0.012448 4.86475 1.99648 21.67359 -0.001984 0.014095 0.011292 2.12340 0.06578 20.45754 -0.012754 -0.011020 -0.007782 2.12660 8.20588 21.57391 -0.012630 -0.004537 0.010034 5.72864 5.01607 20.45754 -0.012754 -0.011020 -0.007782 5.73183 3.25558 21.57391 -0.012630 -0.004537 0.010034 0.99591 4.96596 20.56551 -0.005854 0.003090 -0.009279 1.01390 3.20486 21.53380 -0.002174 0.018158 0.021131 4.60114 0.01566 20.56551 -0.005854 0.003090 -0.009279 4.61914 8.15516 21.53380 -0.002174 0.018158 0.021131 1.97297 6.10736 19.97833 -0.010415 -0.007898 0.009637 1.87049 1.96289 21.72587 -0.011547 0.034024 -0.002319 5.57821 1.15706 19.97833 -0.010415 -0.007898 0.009637 5.47572 6.91318 21.72587 -0.011547 0.034024 -0.002319 2.70981 5.64570 23.43134 0.003716 0.016069 0.007849 2.48904 3.13374 18.91796 0.019118 0.014865 0.006205 6.31505 0.69540 23.43134 0.003716 0.016069 0.007849 6.09427 8.08404 18.91796 0.019118 0.014865 0.006205 0.01846 -0.49713 23.85956 -0.012462 0.003267 0.004119 0.49657 7.95758 18.91940 -0.004356 0.017406 0.006350 3.62370 4.45317 23.85956 -0.012462 0.003267 0.004119 4.10180 3.00729 18.91940 -0.004356 0.017406 0.006350 ----------------------------------------------------------------------------------- total drift: 0.000097 -0.005358 0.002908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7588056037 eV energy without entropy= -504.7588055990 energy(sigma->0) = -504.75880560 d Force = 0.9077640E-04[ 0.148E-04, 0.167E-03] d Energy = 0.9142617E-04-0.650E-06 d Force = 0.3099070E+00[ 0.311E+00, 0.309E+00] d Ewald = 0.3099073E+00-0.307E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7437959E-03 (-0.1228129E-01) number of electron 319.9999997 magnetization augmentation part 24.2930634 magnetization free energy = -0.499443913416E+03 energy without entropy= -0.499443913411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2110841E-03 (-0.2386067E-03) number of electron 319.9999997 magnetization augmentation part 24.2930201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 1.0359 free energy = -0.499444124500E+03 energy without entropy= -0.499444124495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1668695E-04 (-0.4524040E-05) number of electron 319.9999997 magnetization augmentation part 24.2930151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 1.0213 2.0454 free energy = -0.499444107813E+03 energy without entropy= -0.499444107807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3195208E-05 (-0.3997535E-05) number of electron 319.9999997 magnetization augmentation part 24.2930151 magnetization free energy = -0.499444104618E+03 energy without entropy= -0.499444104612E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6408 2 -41.6408 3 -44.6079 4 -44.6079 5-100.0969 6 -96.0095 7-100.0969 8 -96.0095 9 -79.8650 10 -75.6658 11 -79.8650 12 -75.6658 13 -80.2002 14 -75.2906 15 -80.2002 16 -75.2906 17 -79.4301 18 -76.1482 19 -79.4301 20 -76.1482 21 -79.7740 22 -75.9133 23 -79.7740 24 -75.9133 25 -78.5516 26 -77.0819 27 -78.5516 28 -77.0819 29 -78.3608 30 -76.6747 31 -78.3608 32 -76.6747 33 -77.5134 34 -77.2566 35 -77.5134 36 -77.2566 37 -80.7539 38 -80.7595 39 -80.7539 40 -80.7595 41 -80.7234 42 -80.5570 43 -80.7234 44 -80.5570 45 -81.6597 46 -79.8999 47 -81.6597 48 -79.8999 49 -42.4861 50 -39.3866 51 -42.4861 52 -39.3866 53 -42.3430 54 -40.5080 55 -42.3430 56 -40.5080 57 -42.2777 58 -39.8606 59 -42.2777 60 -39.8606 61 -41.7308 62 -39.7751 63 -41.7308 64 -39.7751 65 -41.3440 66 -39.7068 67 -41.3440 68 -39.7068 69 -39.9556 70 -40.9702 71 -39.9556 72 -40.9702 73 -43.7883 74 -44.1883 75 -43.7883 76 -44.1883 77 -44.1168 78 -44.1585 79 -44.1168 80 -44.1585 81 -44.0554 82 -44.0605 83 -44.0554 84 -44.0605 85 -43.4490 86 -44.0685 87 -43.4490 88 -44.0685 89 -45.5210 90 -43.2770 91 -45.5210 92 -43.2770 93 -45.4775 94 -43.2483 95 -45.4775 96 -43.2483 E-fermi : -1.7153 XC(G=0): -4.2386 alpha+bet : -3.1374 Fermi energy: -1.7152591517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5434 2.00000 2 -28.5256 2.00000 3 -26.3681 2.00000 4 -26.3586 2.00000 5 -25.7328 2.00000 6 -25.6419 2.00000 7 -25.5257 2.00000 8 -25.4469 2.00000 9 -25.4254 2.00000 10 -25.1993 2.00000 11 -25.0709 2.00000 12 -25.0248 2.00000 13 -24.6324 2.00000 14 -24.6227 2.00000 15 -24.4144 2.00000 16 -24.4002 2.00000 17 -24.3923 2.00000 18 -24.3788 2.00000 19 -24.3318 2.00000 20 -24.3248 2.00000 21 -24.1634 2.00000 22 -24.0584 2.00000 23 -23.3101 2.00000 24 -23.2884 2.00000 25 -23.0880 2.00000 26 -23.0878 2.00000 27 -22.1295 2.00000 28 -22.1281 2.00000 29 -21.8056 2.00000 30 -21.7974 2.00000 31 -21.6128 2.00000 32 -21.5327 2.00000 33 -21.3260 2.00000 34 -21.2154 2.00000 35 -20.3567 2.00000 36 -20.3017 2.00000 37 -20.2611 2.00000 38 -20.2296 2.00000 39 -20.0816 2.00000 40 -20.0062 2.00000 41 -14.8589 2.00000 42 -14.4656 2.00000 43 -14.2248 2.00000 44 -14.2012 2.00000 45 -13.8721 2.00000 46 -13.7409 2.00000 47 -13.4844 2.00000 48 -13.1419 2.00000 49 -12.9762 2.00000 50 -12.8736 2.00000 51 -12.8607 2.00000 52 -12.8216 2.00000 53 -12.5986 2.00000 54 -12.5789 2.00000 55 -12.0810 2.00000 56 -11.8552 2.00000 57 -11.7754 2.00000 58 -11.6279 2.00000 59 -11.5747 2.00000 60 -11.3401 2.00000 61 -11.3009 2.00000 62 -11.2321 2.00000 63 -10.9967 2.00000 64 -10.8102 2.00000 65 -10.7922 2.00000 66 -10.7490 2.00000 67 -10.6760 2.00000 68 -10.6675 2.00000 69 -10.6015 2.00000 70 -10.4795 2.00000 71 -10.4292 2.00000 72 -10.2373 2.00000 73 -10.1645 2.00000 74 -10.0520 2.00000 75 -10.0320 2.00000 76 -10.0214 2.00000 77 -9.9614 2.00000 78 -9.7698 2.00000 79 -9.7623 2.00000 80 -9.7565 2.00000 81 -9.7289 2.00000 82 -9.6127 2.00000 83 -9.6078 2.00000 84 -9.4785 2.00000 85 -9.1662 2.00000 86 -8.8865 2.00000 87 -8.7137 2.00000 88 -8.7087 2.00000 89 -8.5149 2.00000 90 -8.4974 2.00000 91 -8.4934 2.00000 92 -8.3660 2.00000 93 -8.3607 2.00000 94 -8.3388 2.00000 95 -8.2129 2.00000 96 -8.1356 2.00000 97 -8.0894 2.00000 98 -8.0458 2.00000 99 -7.9832 2.00000 100 -7.9800 2.00000 101 -7.9143 2.00000 102 -7.9119 2.00000 103 -7.9011 2.00000 104 -7.8464 2.00000 105 -7.8302 2.00000 106 -7.7837 2.00000 107 -7.7589 2.00000 108 -7.7439 2.00000 109 -7.7329 2.00000 110 -7.5257 2.00000 111 -7.4977 2.00000 112 -7.4510 2.00000 113 -7.4462 2.00000 114 -7.3016 2.00000 115 -7.1103 2.00000 116 -6.9190 2.00000 117 -6.8024 2.00000 118 -6.7582 2.00000 119 -6.7534 2.00000 120 -6.7128 2.00000 121 -6.7075 2.00000 122 -6.6868 2.00000 123 -6.4678 2.00000 124 -6.4652 2.00000 125 -6.3428 2.00000 126 -6.3186 2.00000 127 -6.2457 2.00000 128 -6.2398 2.00000 129 -6.1951 2.00000 130 -6.0425 2.00000 131 -6.0364 2.00000 132 -5.9887 2.00000 133 -5.3848 2.00000 134 -5.2932 2.00000 135 -5.2914 2.00000 136 -5.1882 2.00000 137 -4.9920 2.00000 138 -4.9307 2.00000 139 -4.8146 2.00000 140 -4.7404 2.00000 141 -4.4838 2.00000 142 -4.4755 2.00000 143 -4.4020 2.00000 144 -4.2592 2.00000 145 -4.2521 2.00000 146 -4.1304 2.00000 147 -3.9140 2.00000 148 -3.8863 2.00000 149 -3.7974 2.00000 150 -3.7756 2.00000 151 -3.6829 2.00000 152 -3.6592 2.00000 153 -3.5719 2.00000 154 -3.4293 2.00000 155 -2.4341 2.00000 156 -2.3744 2.00000 157 -2.2339 2.00000 158 -2.1308 2.00000 159 -1.9319 2.00000 160 -1.9078 2.00000 161 -1.5268 0.00000 162 -0.3275 0.00000 163 -0.0189 0.00000 164 0.3519 0.00000 165 1.0558 0.00000 166 1.2308 0.00000 167 1.4622 0.00000 168 1.8382 0.00000 169 1.9302 0.00000 170 1.9691 0.00000 171 1.9827 0.00000 172 2.1979 0.00000 173 2.4434 0.00000 174 2.5143 0.00000 175 2.6801 0.00000 176 2.7445 0.00000 177 2.8306 0.00000 178 2.9500 0.00000 179 2.9611 0.00000 180 2.9823 0.00000 181 3.0030 0.00000 182 3.1537 0.00000 183 3.1649 0.00000 184 3.2562 0.00000 185 3.3278 0.00000 186 3.4880 0.00000 187 3.5683 0.00000 188 3.7412 0.00000 189 3.7482 0.00000 190 3.7587 0.00000 191 3.8030 0.00000 192 3.9278 0.00000 193 4.1208 0.00000 194 4.1226 0.00000 195 4.1499 0.00000 196 4.2139 0.00000 197 4.3045 0.00000 198 4.4555 0.00000 199 4.5012 0.00000 200 4.6284 0.00000 201 4.7067 0.00000 202 4.8871 0.00000 203 4.9558 0.00000 204 5.0127 0.00000 205 5.1898 0.00000 206 5.2239 0.00000 207 5.2754 0.00000 208 5.2980 0.00000 209 5.3261 0.00000 210 5.3492 0.00000 211 5.4566 0.00000 212 5.4898 0.00000 213 5.5481 0.00000 214 5.5869 0.00000 215 5.6447 0.00000 216 5.6668 0.00000 217 5.7299 0.00000 218 5.7829 0.00000 219 5.7947 0.00000 220 5.8763 0.00000 221 5.8959 0.00000 222 5.9514 0.00000 223 5.9681 0.00000 224 6.0661 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5367 2.00000 2 -28.5278 2.00000 3 -26.3653 2.00000 4 -26.3606 2.00000 5 -25.7148 2.00000 6 -25.6709 2.00000 7 -25.5034 2.00000 8 -25.4656 2.00000 9 -25.3805 2.00000 10 -25.2676 2.00000 11 -25.0640 2.00000 12 -25.0419 2.00000 13 -24.6883 2.00000 14 -24.6749 2.00000 15 -24.4470 2.00000 16 -24.4331 2.00000 17 -24.4080 2.00000 18 -24.3969 2.00000 19 -24.2228 2.00000 20 -24.1864 2.00000 21 -24.1413 2.00000 22 -24.0599 2.00000 23 -23.3053 2.00000 24 -23.2943 2.00000 25 -23.0885 2.00000 26 -23.0883 2.00000 27 -22.1256 2.00000 28 -22.1245 2.00000 29 -21.8367 2.00000 30 -21.8361 2.00000 31 -21.5675 2.00000 32 -21.5269 2.00000 33 -21.2883 2.00000 34 -21.2366 2.00000 35 -20.3376 2.00000 36 -20.3064 2.00000 37 -20.2679 2.00000 38 -20.2555 2.00000 39 -20.0565 2.00000 40 -20.0191 2.00000 41 -14.8387 2.00000 42 -14.6656 2.00000 43 -14.2194 2.00000 44 -14.2072 2.00000 45 -13.8760 2.00000 46 -13.7944 2.00000 47 -13.3398 2.00000 48 -13.2946 2.00000 49 -13.1070 2.00000 50 -13.0317 2.00000 51 -12.7907 2.00000 52 -12.7616 2.00000 53 -12.5746 2.00000 54 -12.5139 2.00000 55 -11.9886 2.00000 56 -11.9284 2.00000 57 -11.5925 2.00000 58 -11.5131 2.00000 59 -11.4899 2.00000 60 -11.2913 2.00000 61 -11.2501 2.00000 62 -11.2316 2.00000 63 -10.9601 2.00000 64 -10.8297 2.00000 65 -10.8127 2.00000 66 -10.7583 2.00000 67 -10.6992 2.00000 68 -10.6414 2.00000 69 -10.5917 2.00000 70 -10.5020 2.00000 71 -10.3042 2.00000 72 -10.2295 2.00000 73 -10.1128 2.00000 74 -10.0687 2.00000 75 -10.0363 2.00000 76 -9.9869 2.00000 77 -9.9726 2.00000 78 -9.9518 2.00000 79 -9.7634 2.00000 80 -9.7474 2.00000 81 -9.6944 2.00000 82 -9.5904 2.00000 83 -9.5571 2.00000 84 -9.4561 2.00000 85 -9.1110 2.00000 86 -8.8829 2.00000 87 -8.8115 2.00000 88 -8.7276 2.00000 89 -8.5768 2.00000 90 -8.5520 2.00000 91 -8.4021 2.00000 92 -8.3767 2.00000 93 -8.3300 2.00000 94 -8.2897 2.00000 95 -8.2166 2.00000 96 -8.1266 2.00000 97 -8.0808 2.00000 98 -8.0759 2.00000 99 -8.0483 2.00000 100 -8.0392 2.00000 101 -8.0173 2.00000 102 -7.9820 2.00000 103 -7.9399 2.00000 104 -7.8322 2.00000 105 -7.8203 2.00000 106 -7.7710 2.00000 107 -7.7190 2.00000 108 -7.7160 2.00000 109 -7.6641 2.00000 110 -7.5087 2.00000 111 -7.4887 2.00000 112 -7.4757 2.00000 113 -7.4385 2.00000 114 -7.4329 2.00000 115 -7.0585 2.00000 116 -7.0183 2.00000 117 -6.8240 2.00000 118 -6.8072 2.00000 119 -6.7341 2.00000 120 -6.7173 2.00000 121 -6.6611 2.00000 122 -6.6085 2.00000 123 -6.4154 2.00000 124 -6.3966 2.00000 125 -6.3444 2.00000 126 -6.3429 2.00000 127 -6.2761 2.00000 128 -6.2203 2.00000 129 -6.1962 2.00000 130 -6.1615 2.00000 131 -6.1040 2.00000 132 -6.0802 2.00000 133 -5.3686 2.00000 134 -5.3283 2.00000 135 -5.2883 2.00000 136 -5.2039 2.00000 137 -4.9697 2.00000 138 -4.9335 2.00000 139 -4.7997 2.00000 140 -4.7683 2.00000 141 -4.4876 2.00000 142 -4.4751 2.00000 143 -4.3478 2.00000 144 -4.2908 2.00000 145 -4.2559 2.00000 146 -4.2070 2.00000 147 -3.9290 2.00000 148 -3.9216 2.00000 149 -3.7627 2.00000 150 -3.7532 2.00000 151 -3.6824 2.00000 152 -3.6818 2.00000 153 -3.5252 2.00000 154 -3.4548 2.00000 155 -2.4049 2.00000 156 -2.3769 2.00000 157 -2.2046 2.00000 158 -2.1536 2.00000 159 -1.9330 2.00000 160 -1.9217 2.00000 161 -1.1767 0.00000 162 -0.4567 0.00000 163 0.3242 0.00000 164 0.3753 0.00000 165 0.7801 0.00000 166 1.1210 0.00000 167 1.5476 0.00000 168 1.5749 0.00000 169 1.7473 0.00000 170 1.8535 0.00000 171 2.1744 0.00000 172 2.3324 0.00000 173 2.4386 0.00000 174 2.4683 0.00000 175 2.5883 0.00000 176 2.7101 0.00000 177 2.7562 0.00000 178 2.9094 0.00000 179 3.0357 0.00000 180 3.0756 0.00000 181 3.1368 0.00000 182 3.1440 0.00000 183 3.2729 0.00000 184 3.3407 0.00000 185 3.3627 0.00000 186 3.4830 0.00000 187 3.5090 0.00000 188 3.7116 0.00000 189 3.7337 0.00000 190 3.8388 0.00000 191 3.8878 0.00000 192 4.0528 0.00000 193 4.1448 0.00000 194 4.2065 0.00000 195 4.2644 0.00000 196 4.3612 0.00000 197 4.4907 0.00000 198 4.5165 0.00000 199 4.6064 0.00000 200 4.6340 0.00000 201 4.7925 0.00000 202 4.8086 0.00000 203 4.8865 0.00000 204 4.9601 0.00000 205 4.9899 0.00000 206 5.1169 0.00000 207 5.1578 0.00000 208 5.1950 0.00000 209 5.3053 0.00000 210 5.4159 0.00000 211 5.4210 0.00000 212 5.5175 0.00000 213 5.5190 0.00000 214 5.5391 0.00000 215 5.6467 0.00000 216 5.6621 0.00000 217 5.7575 0.00000 218 5.7856 0.00000 219 5.8131 0.00000 220 5.8416 0.00000 221 5.9198 0.00000 222 5.9258 0.00000 223 6.0183 0.00000 224 6.0216 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5345 2.00000 2 -28.5345 2.00000 3 -26.3633 2.00000 4 -26.3633 2.00000 5 -25.6819 2.00000 6 -25.6819 2.00000 7 -25.5443 2.00000 8 -25.5443 2.00000 9 -25.2288 2.00000 10 -25.2288 2.00000 11 -25.0845 2.00000 12 -25.0845 2.00000 13 -24.6256 2.00000 14 -24.6256 2.00000 15 -24.4035 2.00000 16 -24.4035 2.00000 17 -24.3890 2.00000 18 -24.3890 2.00000 19 -24.3297 2.00000 20 -24.3297 2.00000 21 -24.1061 2.00000 22 -24.1061 2.00000 23 -23.2995 2.00000 24 -23.2995 2.00000 25 -23.0881 2.00000 26 -23.0881 2.00000 27 -22.1288 2.00000 28 -22.1288 2.00000 29 -21.8031 2.00000 30 -21.8031 2.00000 31 -21.5702 2.00000 32 -21.5702 2.00000 33 -21.2748 2.00000 34 -21.2748 2.00000 35 -20.3257 2.00000 36 -20.3257 2.00000 37 -20.2446 2.00000 38 -20.2446 2.00000 39 -20.0448 2.00000 40 -20.0448 2.00000 41 -14.7137 2.00000 42 -14.7137 2.00000 43 -14.2139 2.00000 44 -14.2139 2.00000 45 -13.6373 2.00000 46 -13.6373 2.00000 47 -13.4434 2.00000 48 -13.4434 2.00000 49 -12.9220 2.00000 50 -12.9220 2.00000 51 -12.8505 2.00000 52 -12.8505 2.00000 53 -12.6266 2.00000 54 -12.6266 2.00000 55 -11.9224 2.00000 56 -11.9224 2.00000 57 -11.6349 2.00000 58 -11.6349 2.00000 59 -11.4924 2.00000 60 -11.4924 2.00000 61 -11.2860 2.00000 62 -11.2860 2.00000 63 -10.8860 2.00000 64 -10.8860 2.00000 65 -10.7643 2.00000 66 -10.7643 2.00000 67 -10.7258 2.00000 68 -10.7258 2.00000 69 -10.5922 2.00000 70 -10.5922 2.00000 71 -10.2980 2.00000 72 -10.2980 2.00000 73 -10.0898 2.00000 74 -10.0898 2.00000 75 -10.0098 2.00000 76 -10.0098 2.00000 77 -9.8491 2.00000 78 -9.8491 2.00000 79 -9.7296 2.00000 80 -9.7296 2.00000 81 -9.6963 2.00000 82 -9.6963 2.00000 83 -9.5739 2.00000 84 -9.5739 2.00000 85 -8.9802 2.00000 86 -8.9802 2.00000 87 -8.7105 2.00000 88 -8.7105 2.00000 89 -8.5208 2.00000 90 -8.5208 2.00000 91 -8.4547 2.00000 92 -8.4547 2.00000 93 -8.3432 2.00000 94 -8.3432 2.00000 95 -8.1599 2.00000 96 -8.1599 2.00000 97 -8.0660 2.00000 98 -8.0660 2.00000 99 -8.0315 2.00000 100 -8.0315 2.00000 101 -7.9443 2.00000 102 -7.9443 2.00000 103 -7.8579 2.00000 104 -7.8579 2.00000 105 -7.7656 2.00000 106 -7.7656 2.00000 107 -7.7394 2.00000 108 -7.7394 2.00000 109 -7.5477 2.00000 110 -7.5477 2.00000 111 -7.4796 2.00000 112 -7.4796 2.00000 113 -7.4276 2.00000 114 -7.4276 2.00000 115 -7.0643 2.00000 116 -7.0643 2.00000 117 -6.8560 2.00000 118 -6.8560 2.00000 119 -6.7169 2.00000 120 -6.7169 2.00000 121 -6.6693 2.00000 122 -6.6693 2.00000 123 -6.4182 2.00000 124 -6.4182 2.00000 125 -6.3180 2.00000 126 -6.3180 2.00000 127 -6.2233 2.00000 128 -6.2233 2.00000 129 -6.1462 2.00000 130 -6.1462 2.00000 131 -6.0217 2.00000 132 -6.0217 2.00000 133 -5.3154 2.00000 134 -5.3154 2.00000 135 -5.2289 2.00000 136 -5.2289 2.00000 137 -4.9771 2.00000 138 -4.9771 2.00000 139 -4.7739 2.00000 140 -4.7739 2.00000 141 -4.4667 2.00000 142 -4.4667 2.00000 143 -4.3048 2.00000 144 -4.3048 2.00000 145 -4.2392 2.00000 146 -4.2392 2.00000 147 -3.9179 2.00000 148 -3.9179 2.00000 149 -3.7570 2.00000 150 -3.7570 2.00000 151 -3.6989 2.00000 152 -3.6989 2.00000 153 -3.4928 2.00000 154 -3.4928 2.00000 155 -2.3960 2.00000 156 -2.3960 2.00000 157 -2.1817 2.00000 158 -2.1817 2.00000 159 -1.9259 2.00000 160 -1.9259 2.00000 161 -1.1075 0.00000 162 -1.1075 0.00000 163 0.3966 0.00000 164 0.3966 0.00000 165 1.2204 0.00000 166 1.2204 0.00000 167 1.5750 0.00000 168 1.5750 0.00000 169 1.8696 0.00000 170 1.8696 0.00000 171 2.1217 0.00000 172 2.1217 0.00000 173 2.4389 0.00000 174 2.4389 0.00000 175 2.6365 0.00000 176 2.6365 0.00000 177 2.8879 0.00000 178 2.8879 0.00000 179 3.0218 0.00000 180 3.0218 0.00000 181 3.0949 0.00000 182 3.0949 0.00000 183 3.2288 0.00000 184 3.2288 0.00000 185 3.3789 0.00000 186 3.3789 0.00000 187 3.5828 0.00000 188 3.5828 0.00000 189 3.7581 0.00000 190 3.7581 0.00000 191 3.9323 0.00000 192 3.9323 0.00000 193 4.2763 0.00000 194 4.2763 0.00000 195 4.4136 0.00000 196 4.4136 0.00000 197 4.4977 0.00000 198 4.4977 0.00000 199 4.5956 0.00000 200 4.5956 0.00000 201 4.7616 0.00000 202 4.7616 0.00000 203 4.9600 0.00000 204 4.9600 0.00000 205 4.9956 0.00000 206 4.9956 0.00000 207 5.1637 0.00000 208 5.1637 0.00000 209 5.1760 0.00000 210 5.1760 0.00000 211 5.4138 0.00000 212 5.4138 0.00000 213 5.5424 0.00000 214 5.5424 0.00000 215 5.6006 0.00000 216 5.6006 0.00000 217 5.6745 0.00000 218 5.6745 0.00000 219 5.8049 0.00000 220 5.8049 0.00000 221 5.9005 0.00000 222 5.9005 0.00000 223 5.9406 0.00000 224 5.9406 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5324 2.00000 2 -28.5321 2.00000 3 -26.3642 2.00000 4 -26.3615 2.00000 5 -25.6760 2.00000 6 -25.6650 2.00000 7 -25.5671 2.00000 8 -25.5593 2.00000 9 -25.2269 2.00000 10 -25.2054 2.00000 11 -25.1095 2.00000 12 -25.0946 2.00000 13 -24.6916 2.00000 14 -24.6897 2.00000 15 -24.4432 2.00000 16 -24.4323 2.00000 17 -24.4028 2.00000 18 -24.4020 2.00000 19 -24.2100 2.00000 20 -24.2060 2.00000 21 -24.0931 2.00000 22 -24.0930 2.00000 23 -23.3063 2.00000 24 -23.2929 2.00000 25 -23.0898 2.00000 26 -23.0877 2.00000 27 -22.1271 2.00000 28 -22.1233 2.00000 29 -21.8459 2.00000 30 -21.8326 2.00000 31 -21.5530 2.00000 32 -21.5266 2.00000 33 -21.2919 2.00000 34 -21.2417 2.00000 35 -20.3383 2.00000 36 -20.3087 2.00000 37 -20.2607 2.00000 38 -20.2603 2.00000 39 -20.0608 2.00000 40 -20.0141 2.00000 41 -14.7977 2.00000 42 -14.7398 2.00000 43 -14.2236 2.00000 44 -14.2044 2.00000 45 -13.7577 2.00000 46 -13.7300 2.00000 47 -13.4286 2.00000 48 -13.3711 2.00000 49 -13.1043 2.00000 50 -13.0631 2.00000 51 -12.8219 2.00000 52 -12.7432 2.00000 53 -12.5629 2.00000 54 -12.5485 2.00000 55 -11.8657 2.00000 56 -11.7809 2.00000 57 -11.6786 2.00000 58 -11.6490 2.00000 59 -11.4491 2.00000 60 -11.3232 2.00000 61 -11.3026 2.00000 62 -11.1317 2.00000 63 -10.9694 2.00000 64 -10.8596 2.00000 65 -10.7899 2.00000 66 -10.7785 2.00000 67 -10.7162 2.00000 68 -10.6570 2.00000 69 -10.6206 2.00000 70 -10.4676 2.00000 71 -10.2465 2.00000 72 -10.2432 2.00000 73 -10.0850 2.00000 74 -10.0774 2.00000 75 -10.0315 2.00000 76 -9.9768 2.00000 77 -9.9627 2.00000 78 -9.9418 2.00000 79 -9.7279 2.00000 80 -9.6887 2.00000 81 -9.6860 2.00000 82 -9.6716 2.00000 83 -9.5570 2.00000 84 -9.5293 2.00000 85 -9.0537 2.00000 86 -9.0054 2.00000 87 -8.7722 2.00000 88 -8.7497 2.00000 89 -8.6220 2.00000 90 -8.5557 2.00000 91 -8.4066 2.00000 92 -8.3869 2.00000 93 -8.3055 2.00000 94 -8.2916 2.00000 95 -8.1823 2.00000 96 -8.1662 2.00000 97 -8.1223 2.00000 98 -8.0956 2.00000 99 -8.0336 2.00000 100 -8.0228 2.00000 101 -7.9814 2.00000 102 -7.9768 2.00000 103 -7.8965 2.00000 104 -7.8586 2.00000 105 -7.7874 2.00000 106 -7.7570 2.00000 107 -7.6728 2.00000 108 -7.6703 2.00000 109 -7.5640 2.00000 110 -7.5593 2.00000 111 -7.5348 2.00000 112 -7.4530 2.00000 113 -7.4347 2.00000 114 -7.3879 2.00000 115 -7.1577 2.00000 116 -7.0198 2.00000 117 -6.9529 2.00000 118 -6.7622 2.00000 119 -6.7374 2.00000 120 -6.6985 2.00000 121 -6.6552 2.00000 122 -6.6516 2.00000 123 -6.4367 2.00000 124 -6.3972 2.00000 125 -6.3660 2.00000 126 -6.2657 2.00000 127 -6.2593 2.00000 128 -6.2333 2.00000 129 -6.1970 2.00000 130 -6.1664 2.00000 131 -6.0928 2.00000 132 -6.0837 2.00000 133 -5.3868 2.00000 134 -5.3095 2.00000 135 -5.2853 2.00000 136 -5.1770 2.00000 137 -4.9859 2.00000 138 -4.9006 2.00000 139 -4.8088 2.00000 140 -4.8055 2.00000 141 -4.5208 2.00000 142 -4.4042 2.00000 143 -4.3626 2.00000 144 -4.3103 2.00000 145 -4.2367 2.00000 146 -4.2129 2.00000 147 -3.9291 2.00000 148 -3.9156 2.00000 149 -3.8136 2.00000 150 -3.7188 2.00000 151 -3.6929 2.00000 152 -3.6924 2.00000 153 -3.5022 2.00000 154 -3.4551 2.00000 155 -2.4123 2.00000 156 -2.3790 2.00000 157 -2.2144 2.00000 158 -2.1381 2.00000 159 -1.9344 2.00000 160 -1.9161 2.00000 161 -0.9124 0.00000 162 -0.7568 0.00000 163 0.1893 0.00000 164 0.3039 0.00000 165 0.8967 0.00000 166 1.0656 0.00000 167 1.5522 0.00000 168 1.6624 0.00000 169 2.0484 0.00000 170 2.0651 0.00000 171 2.0906 0.00000 172 2.2655 0.00000 173 2.4739 0.00000 174 2.5253 0.00000 175 2.6115 0.00000 176 2.6692 0.00000 177 2.8416 0.00000 178 2.8824 0.00000 179 2.9712 0.00000 180 3.1078 0.00000 181 3.1392 0.00000 182 3.1497 0.00000 183 3.2322 0.00000 184 3.2441 0.00000 185 3.3322 0.00000 186 3.3904 0.00000 187 3.6082 0.00000 188 3.6276 0.00000 189 3.6932 0.00000 190 3.7235 0.00000 191 3.8621 0.00000 192 3.9045 0.00000 193 4.1598 0.00000 194 4.1785 0.00000 195 4.3328 0.00000 196 4.3921 0.00000 197 4.4616 0.00000 198 4.4803 0.00000 199 4.6565 0.00000 200 4.6821 0.00000 201 4.7972 0.00000 202 4.8451 0.00000 203 4.8574 0.00000 204 4.9791 0.00000 205 4.9998 0.00000 206 5.0169 0.00000 207 5.0489 0.00000 208 5.2102 0.00000 209 5.2596 0.00000 210 5.3622 0.00000 211 5.3990 0.00000 212 5.4986 0.00000 213 5.5864 0.00000 214 5.6027 0.00000 215 5.6601 0.00000 216 5.6614 0.00000 217 5.6781 0.00000 218 5.7301 0.00000 219 5.7802 0.00000 220 5.8246 0.00000 221 5.8811 0.00000 222 5.8887 0.00000 223 5.9299 0.00000 224 6.0174 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.343 -0.002 0.004 14.563 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.017 -0.045 0.015 -0.003 0.005 -0.003 0.008 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.017 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.001 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289262 Edisp (eV): -5.31532 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.30215 78994.78886-85540.05855 -393.48427 366.73693 319.06085 Hartree 83400.42343 83723.70555-77771.16604 -202.03785 185.99492 186.91647 E(xc) -1470.62623 -1470.18309 -1473.87118 -0.92433 0.91149 0.88280 Local ************************158944.20991 560.47085 -520.30289 -480.26404 n-local -842.92149 -835.60348 -856.91955 -3.11749 0.73708 1.05498 augment 206.79360 209.08442 220.08086 2.22879 -2.09610 -1.57326 Kinetic 6063.23108 6083.30631 6267.82809 37.11172 -31.65730 -27.26845 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70415 -6.43213 -5.81972 0.05358 -0.17184 0.02529 ------------------------------------------------------------------------------------- Total 3.20413 1.14337 -2.97754 0.30099 0.15229 -1.16536 in kB 2.76581 0.98696 -2.57022 0.25981 0.13146 -1.00594 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 0.259E+01 0.145E+03 -.331E+01 -.201E+01 -.146E+03 -.558E+00 -.616E+00 0.154E+01 -.199E-04 -.260E-04 -.842E-03 0.387E+01 0.259E+01 0.145E+03 -.331E+01 -.201E+01 -.146E+03 -.558E+00 -.616E+00 0.154E+01 -.199E-04 -.260E-04 -.842E-03 -.370E+00 0.737E+00 -.278E+03 0.112E+00 -.134E+01 0.277E+03 0.252E+00 0.613E+00 0.105E+01 0.458E-03 0.195E-04 0.132E-02 -.370E+00 0.737E+00 -.278E+03 0.112E+00 -.134E+01 0.277E+03 0.252E+00 0.613E+00 0.105E+01 0.458E-03 0.195E-04 0.132E-02 -.105E+02 -.794E+01 -.287E+03 0.906E+01 0.941E+01 0.282E+03 0.146E+01 -.148E+01 0.588E+01 -.100E-02 0.102E-02 0.343E-03 0.452E+01 0.367E+01 0.991E+03 -.574E+01 -.648E+01 -.998E+03 0.121E+01 0.284E+01 0.609E+01 0.156E-02 -.166E-02 -.126E-02 -.105E+02 -.794E+01 -.287E+03 0.906E+01 0.941E+01 0.282E+03 0.146E+01 -.148E+01 0.588E+01 -.100E-02 0.102E-02 0.343E-03 0.452E+01 0.367E+01 0.991E+03 -.574E+01 -.648E+01 -.998E+03 0.121E+01 0.284E+01 0.609E+01 0.156E-02 -.166E-02 -.126E-02 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.103E+02 0.503E-03 0.620E-04 0.118E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.452E-02 -.275E-02 0.652E-03 -.188E+03 0.108E+03 -.172E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.103E+02 0.503E-03 0.620E-04 0.118E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.452E-02 -.275E-02 0.652E-03 -.164E+02 -.905E+02 -.856E+03 0.184E+02 0.101E+03 0.886E+03 -.203E+01 -.110E+02 -.304E+02 -.867E-03 0.511E-03 0.209E-02 -.167E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.339E+01 0.423E+02 0.327E+02 0.213E-03 -.186E-02 -.218E-02 -.164E+02 -.905E+02 -.856E+03 0.184E+02 0.101E+03 0.886E+03 -.203E+01 -.110E+02 -.304E+02 -.867E-03 0.511E-03 0.209E-02 -.167E+02 0.235E+03 0.125E+04 0.201E+02 -.277E+03 -.128E+04 -.339E+01 0.423E+02 0.327E+02 0.213E-03 -.186E-02 -.218E-02 0.992E+01 -.202E+03 0.357E+02 -.129E+02 0.243E+03 -.665E+02 0.302E+01 -.408E+02 0.308E+02 -.640E-03 0.263E-02 -.274E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.214E-03 0.817E-03 -.257E-02 0.992E+01 -.202E+03 0.357E+02 -.129E+02 0.243E+03 -.665E+02 0.302E+01 -.408E+02 0.308E+02 -.640E-03 0.263E-02 -.274E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.214E-03 0.817E-03 -.257E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.487E-03 0.892E-03 0.555E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.717E+01 -.293E-02 -.687E-03 -.498E-03 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.487E-03 0.892E-03 0.555E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.717E+01 -.293E-02 -.687E-03 -.498E-03 -.591E+01 -.144E+02 0.195E+03 -.903E+01 0.838E+01 -.230E+03 0.150E+02 0.599E+01 0.351E+02 0.227E-02 -.269E-02 0.555E-04 0.154E+02 0.273E+02 0.591E+03 -.622E+01 -.385E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.806E-03 0.205E-02 -.195E-03 -.591E+01 -.144E+02 0.195E+03 -.903E+01 0.838E+01 -.230E+03 0.150E+02 0.599E+01 0.351E+02 0.227E-02 -.269E-02 0.555E-04 0.154E+02 0.273E+02 0.591E+03 -.622E+01 -.385E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.806E-03 0.205E-02 -.195E-03 -.391E+02 0.417E+02 0.951E+02 0.757E+02 -.496E+02 -.775E+02 -.366E+02 0.790E+01 -.176E+02 0.334E-03 -.458E-02 -.151E-02 0.445E+02 -.545E+02 0.731E+03 -.672E+02 0.614E+02 -.719E+03 0.228E+02 -.685E+01 -.120E+02 -.408E-03 -.420E-03 -.875E-03 -.391E+02 0.417E+02 0.951E+02 0.757E+02 -.496E+02 -.775E+02 -.366E+02 0.790E+01 -.176E+02 0.334E-03 -.458E-02 -.151E-02 0.445E+02 -.545E+02 0.731E+03 -.672E+02 0.614E+02 -.719E+03 0.228E+02 -.685E+01 -.120E+02 -.408E-03 -.420E-03 -.875E-03 0.559E+02 -.312E+02 0.168E+03 -.761E+02 0.393E+02 -.137E+03 0.202E+02 -.811E+01 -.316E+02 -.170E-03 0.166E-02 -.280E-02 -.565E+02 -.897E+01 0.523E+03 0.429E+02 -.374E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.103E-03 -.329E-03 -.228E-02 0.559E+02 -.312E+02 0.168E+03 -.761E+02 0.393E+02 -.137E+03 0.202E+02 -.811E+01 -.316E+02 -.170E-03 0.166E-02 -.280E-02 -.565E+02 -.897E+01 0.523E+03 0.429E+02 -.374E+01 -.497E+03 0.136E+02 0.127E+02 -.266E+02 0.103E-03 -.329E-03 -.228E-02 0.433E+01 -.722E+01 -.752E+03 -.223E+02 0.823E+01 0.780E+03 0.180E+02 -.100E+01 -.280E+02 -.174E-03 0.678E-03 0.560E-02 0.320E+02 0.769E+01 -.108E+04 -.529E+02 0.853E+01 0.111E+04 0.209E+02 -.162E+02 -.277E+02 -.257E-02 -.898E-03 0.614E-02 0.433E+01 -.722E+01 -.752E+03 -.223E+02 0.823E+01 0.780E+03 0.180E+02 -.100E+01 -.280E+02 -.174E-03 0.678E-03 0.560E-02 0.320E+02 0.769E+01 -.108E+04 -.529E+02 0.853E+01 0.111E+04 0.209E+02 -.162E+02 -.277E+02 -.257E-02 -.898E-03 0.614E-02 0.214E+01 0.196E+01 -.787E+03 0.146E+02 0.606E+00 0.814E+03 -.167E+02 -.256E+01 -.267E+02 -.688E-03 0.140E-02 0.291E-02 -.320E+02 0.926E+01 -.108E+04 0.533E+02 0.919E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.793E-03 -.506E-02 0.317E-02 0.214E+01 0.196E+01 -.787E+03 0.146E+02 0.606E+00 0.814E+03 -.167E+02 -.256E+01 -.267E+02 -.688E-03 0.140E-02 0.291E-02 -.320E+02 0.926E+01 -.108E+04 0.533E+02 0.919E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.793E-03 -.506E-02 0.317E-02 -.313E+02 -.361E+02 -.110E+04 0.568E+02 0.438E+02 0.107E+04 -.256E+02 -.771E+01 0.330E+02 -.436E-03 -.126E-03 0.555E-02 0.512E+01 -.106E+02 -.395E+03 -.379E+01 0.258E+02 0.420E+03 -.134E+01 -.153E+02 -.245E+02 0.279E-03 0.620E-03 0.199E-02 -.313E+02 -.361E+02 -.110E+04 0.568E+02 0.438E+02 0.107E+04 -.256E+02 -.771E+01 0.330E+02 -.436E-03 -.126E-03 0.555E-02 0.512E+01 -.106E+02 -.395E+03 -.379E+01 0.258E+02 0.420E+03 -.134E+01 -.153E+02 -.245E+02 0.279E-03 0.620E-03 0.199E-02 0.100E+02 -.532E+02 -.242E+02 -.117E+02 0.597E+02 0.293E+02 0.176E+01 -.640E+01 -.507E+01 -.966E-06 0.260E-03 0.231E-03 0.101E+01 0.119E+02 0.173E+03 0.749E+00 -.149E+02 -.178E+03 -.176E+01 0.290E+01 0.455E+01 -.599E-04 0.295E-03 0.188E-03 0.100E+02 -.532E+02 -.242E+02 -.117E+02 0.597E+02 0.293E+02 0.176E+01 -.640E+01 -.507E+01 -.966E-06 0.260E-03 0.231E-03 0.101E+01 0.119E+02 0.173E+03 0.749E+00 -.149E+02 -.178E+03 -.176E+01 0.290E+01 0.455E+01 -.599E-04 0.295E-03 0.188E-03 -.497E+02 0.319E+02 -.508E+01 0.558E+02 -.363E+02 0.839E+01 -.615E+01 0.446E+01 -.330E+01 0.434E-03 -.396E-03 0.159E-03 0.417E+02 -.236E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.502E+01 0.220E+01 -.575E-04 0.916E-04 -.147E-03 -.497E+02 0.319E+02 -.508E+01 0.558E+02 -.363E+02 0.839E+01 -.615E+01 0.446E+01 -.330E+01 0.434E-03 -.396E-03 0.159E-03 0.417E+02 -.236E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.502E+01 0.220E+01 -.575E-04 0.916E-04 -.147E-03 0.564E+02 0.524E+02 0.494E+02 -.626E+02 -.576E+02 -.515E+02 0.620E+01 0.519E+01 0.211E+01 0.322E-03 0.359E-04 -.114E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.271E+00 -.307E-03 -.207E-03 -.243E-03 0.564E+02 0.524E+02 0.494E+02 -.626E+02 -.576E+02 -.515E+02 0.620E+01 0.519E+01 0.211E+01 0.322E-03 0.359E-04 -.114E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.271E+00 -.307E-03 -.207E-03 -.243E-03 0.250E+02 -.562E+02 0.248E+02 -.279E+02 0.634E+02 -.256E+02 0.293E+01 -.717E+01 0.859E+00 0.362E-04 -.244E-03 -.258E-03 -.860E+01 0.220E+02 0.191E+03 0.920E+01 -.275E+02 -.195E+03 -.587E+00 0.545E+01 0.479E+01 -.102E-03 0.276E-03 0.602E-04 0.250E+02 -.562E+02 0.248E+02 -.279E+02 0.634E+02 -.256E+02 0.293E+01 -.717E+01 0.859E+00 0.362E-04 -.244E-03 -.258E-03 -.860E+01 0.220E+02 0.191E+03 0.920E+01 -.275E+02 -.195E+03 -.587E+00 0.545E+01 0.479E+01 -.102E-03 0.276E-03 0.602E-04 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 0.109E-03 0.205E-03 -.506E-03 0.141E+01 -.257E+01 0.163E+03 -.481E+01 0.312E+01 -.168E+03 0.342E+01 -.545E+00 0.473E+01 0.197E-03 -.812E-04 0.280E-04 -.670E+02 -.218E+02 0.762E+02 0.741E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 0.109E-03 0.205E-03 -.506E-03 0.141E+01 -.257E+01 0.163E+03 -.481E+01 0.312E+01 -.168E+03 0.342E+01 -.545E+00 0.473E+01 0.197E-03 -.812E-04 0.280E-04 0.297E+02 0.252E+02 0.822E+02 -.318E+02 -.290E+02 -.859E+02 0.215E+01 0.372E+01 0.379E+01 -.151E-04 0.120E-03 -.512E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.225E-03 -.128E-03 -.251E-03 0.297E+02 0.252E+02 0.822E+02 -.318E+02 -.290E+02 -.859E+02 0.215E+01 0.372E+01 0.379E+01 -.151E-04 0.120E-03 -.512E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.369E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.225E-03 -.128E-03 -.251E-03 0.288E+01 -.218E+02 -.400E+02 -.405E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.569E+01 0.720E-04 -.339E-03 0.855E-03 0.154E+02 0.624E+02 -.149E+03 -.156E+02 -.696E+02 0.147E+03 0.256E+00 0.717E+01 0.244E+01 -.552E-04 0.606E-03 0.105E-02 0.288E+01 -.218E+02 -.400E+02 -.405E+01 0.262E+02 0.343E+02 0.117E+01 -.435E+01 0.569E+01 0.720E-04 -.339E-03 0.855E-03 0.154E+02 0.624E+02 -.149E+03 -.156E+02 -.696E+02 0.147E+03 0.256E+00 0.717E+01 0.244E+01 -.552E-04 0.606E-03 0.105E-02 -.496E+02 0.127E+02 -.104E+03 0.559E+02 -.166E+02 0.103E+03 -.627E+01 0.389E+01 0.136E+01 -.382E-03 0.324E-03 0.699E-03 -.515E+02 -.203E+02 -.149E+03 0.579E+02 0.228E+02 0.146E+03 -.632E+01 -.248E+01 0.313E+01 -.742E-03 -.311E-03 0.121E-02 -.496E+02 0.127E+02 -.104E+03 0.559E+02 -.166E+02 0.103E+03 -.627E+01 0.389E+01 0.136E+01 -.382E-03 0.324E-03 0.699E-03 -.515E+02 -.203E+02 -.149E+03 0.579E+02 0.228E+02 0.146E+03 -.632E+01 -.248E+01 0.313E+01 -.742E-03 -.311E-03 0.121E-02 0.477E+02 0.157E+02 -.105E+03 -.537E+02 -.197E+02 0.104E+03 0.599E+01 0.398E+01 0.158E+01 0.145E-03 0.291E-03 0.500E-03 0.511E+02 -.161E+02 -.144E+03 -.576E+02 0.184E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.289E-03 -.199E-03 0.567E-03 0.477E+02 0.157E+02 -.105E+03 -.537E+02 -.197E+02 0.104E+03 0.599E+01 0.398E+01 0.158E+01 0.145E-03 0.291E-03 0.500E-03 0.511E+02 -.161E+02 -.144E+03 -.576E+02 0.184E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.289E-03 -.199E-03 0.567E-03 -.350E+01 -.132E+02 -.494E+02 0.458E+01 0.170E+02 0.442E+02 -.111E+01 -.377E+01 0.515E+01 -.620E-04 -.150E-03 0.650E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.744E+02 0.153E+03 -.151E+00 0.756E+01 0.192E+01 -.544E-04 -.561E-03 0.619E-03 -.350E+01 -.132E+02 -.494E+02 0.458E+01 0.170E+02 0.442E+02 -.111E+01 -.377E+01 0.515E+01 -.620E-04 -.150E-03 0.650E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.744E+02 0.153E+03 -.151E+00 0.756E+01 0.192E+01 -.544E-04 -.561E-03 0.619E-03 0.647E+02 -.490E+02 -.211E+03 -.712E+02 0.538E+02 0.213E+03 0.655E+01 -.485E+01 -.221E+01 -.109E-03 0.985E-04 0.769E-03 0.379E+02 0.108E+02 -.519E+01 -.445E+02 -.125E+02 0.123E+01 0.663E+01 0.163E+01 0.392E+01 0.269E-03 0.105E-03 0.340E-03 0.647E+02 -.490E+02 -.211E+03 -.712E+02 0.538E+02 0.213E+03 0.655E+01 -.485E+01 -.221E+01 -.109E-03 0.985E-04 0.769E-03 0.379E+02 0.108E+02 -.519E+01 -.445E+02 -.125E+02 0.123E+01 0.663E+01 0.163E+01 0.392E+01 0.269E-03 0.105E-03 0.340E-03 -.153E+02 0.531E+02 -.245E+03 0.168E+02 -.588E+02 0.251E+03 -.154E+01 0.575E+01 -.600E+01 0.198E-03 -.228E-04 0.661E-03 -.329E+02 0.220E+02 -.552E+01 0.392E+02 -.246E+02 0.158E+01 -.632E+01 0.267E+01 0.391E+01 -.147E-03 0.112E-03 0.346E-03 -.153E+02 0.531E+02 -.245E+03 0.168E+02 -.588E+02 0.251E+03 -.154E+01 0.575E+01 -.600E+01 0.198E-03 -.228E-04 0.661E-03 -.329E+02 0.220E+02 -.552E+01 0.392E+02 -.246E+02 0.158E+01 -.632E+01 0.267E+01 0.391E+01 -.147E-03 0.112E-03 0.346E-03 ----------------------------------------------------------------------------------------------- -.396E+01 0.439E+02 0.149E+03 -.853E-13 0.163E-12 0.310E-12 0.397E+01 -.439E+02 -.149E+03 -.154E-02 -.171E-01 0.414E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25800 -0.10567 15.12631 -0.007083 -0.007691 0.023230 3.34723 4.84463 15.12631 -0.007083 -0.007691 0.023230 6.97601 9.12825 21.22819 -0.008110 0.001537 -0.004992 3.37077 4.17796 21.22819 -0.008110 0.001537 -0.004992 3.26181 8.19855 19.01191 0.003455 -0.016000 -0.013171 3.79610 1.50475 12.62272 -0.002923 0.033536 0.040011 6.86704 3.24826 19.01191 0.003455 -0.016000 -0.013171 0.19087 6.45504 12.62272 -0.002923 0.033536 0.040011 0.89936 2.45919 18.77892 -0.016439 0.020311 0.007374 6.29482 7.38044 12.29938 -0.003706 -0.003161 -0.018132 4.50459 7.40948 18.77892 -0.016439 0.020311 0.007374 2.68959 2.43015 12.29938 -0.003706 -0.003161 -0.018132 3.36088 8.75094 20.48038 0.007262 0.007507 -0.006187 3.89105 0.34179 11.77525 -0.000142 0.006208 0.009427 6.96612 3.80065 20.48038 0.007262 0.007507 -0.006187 0.28581 5.29209 11.77525 -0.000142 0.006208 0.009427 3.11347 9.33994 18.13769 0.012213 0.000066 0.002051 3.55210 0.99393 14.09734 0.009488 -0.018421 -0.033585 6.71870 4.38965 18.13769 0.012213 0.000066 0.002051 -0.05313 5.94422 14.09734 0.009488 -0.018421 -0.033585 2.10053 7.27896 18.97426 -0.001807 -0.014388 0.004552 5.08987 2.28532 12.69401 0.012927 -0.014642 -0.002421 5.70577 2.32867 18.97426 -0.001807 -0.014388 0.004552 1.48463 7.23561 12.69401 0.012927 -0.014642 -0.002421 1.10573 0.61196 16.56076 0.016758 -0.022061 0.001690 5.40897 8.78330 14.20502 -0.000400 0.019793 0.035279 4.71097 5.56225 16.56076 0.016758 -0.022061 0.001690 1.80373 3.83301 14.20502 -0.000400 0.019793 0.035279 1.83763 5.22595 16.62839 -0.009477 -0.030170 -0.002963 4.86649 4.59723 13.88757 0.021572 0.006318 -0.012898 5.44287 0.27565 16.62839 -0.009477 -0.030170 -0.002963 1.26125 9.54753 13.88757 0.021572 0.006318 -0.012898 0.51977 7.70905 15.87202 -0.021370 -0.001917 -0.002660 6.70541 1.90065 14.61749 -0.009021 -0.005723 -0.009369 4.12500 2.75875 15.87202 -0.021370 -0.001917 -0.002660 3.10018 6.85094 14.61749 -0.009021 -0.005723 -0.009369 1.29299 0.58101 20.65085 0.004044 -0.008674 0.009446 1.28444 7.88480 22.00597 -0.001082 0.000535 -0.014911 4.89822 5.53130 20.65085 0.004044 -0.008674 0.009446 4.88967 2.93450 22.00597 -0.001082 0.000535 -0.014911 1.80614 5.50710 20.78990 -0.015080 -0.006393 -0.017595 1.85452 2.91850 21.98272 0.014743 -0.031733 -0.001055 5.41138 0.55681 20.78990 -0.015080 -0.006393 -0.017595 5.45976 7.86879 21.98272 0.014743 -0.031733 -0.001055 3.47048 5.10673 23.15602 -0.007919 0.004023 0.000984 3.31684 3.34766 19.41238 -0.004485 0.000149 -0.007066 7.07572 0.15643 23.15602 -0.007919 0.004023 0.000984 6.92208 8.29795 19.41238 -0.004485 0.000149 -0.007066 0.91398 1.34759 17.16831 0.005214 0.007435 0.014141 5.73736 8.25090 13.36984 0.007753 -0.006347 -0.025406 4.51922 6.29789 17.16831 0.005214 0.007435 0.014141 2.13213 3.30061 13.36984 0.007753 -0.006347 -0.025406 1.82806 0.09776 16.96963 -0.007739 0.003339 -0.009604 4.71490 9.42925 13.91235 0.003681 0.013302 -0.002806 5.43330 5.04806 16.96963 -0.007739 0.003339 -0.009604 1.10966 4.47896 13.91235 0.003681 0.013302 -0.002806 1.10314 4.63494 16.37885 0.026423 0.011201 -0.013992 5.71644 5.12585 13.91736 0.018016 0.013075 0.006347 4.70838 9.58524 16.37885 0.026423 0.011201 -0.013992 2.11120 0.17555 13.91736 0.018016 0.013075 0.006347 1.44829 6.13024 16.50930 0.005793 -0.014608 -0.000587 4.96120 3.84092 13.23702 -0.000625 -0.022497 -0.009806 5.05353 1.17995 16.50930 0.005793 -0.014608 -0.000587 1.35596 8.79121 13.23702 -0.000625 -0.022497 -0.009806 1.39287 7.91695 15.46403 0.009665 -0.006285 0.001150 6.10011 2.00819 13.77973 -0.000027 -0.000095 0.010994 4.99811 2.96665 15.46403 0.009665 -0.006285 0.001150 2.49488 6.95849 13.77973 -0.000027 -0.000095 0.010994 0.15834 7.03042 15.16227 0.010043 0.005721 0.020372 0.32931 2.37798 14.41019 0.002048 0.005432 0.002740 3.76358 2.08012 15.16227 0.010043 0.005721 0.020372 3.93455 7.32827 14.41019 0.002048 0.005432 0.002740 1.13931 1.17999 19.85865 -0.014980 -0.004757 -0.011183 1.25916 6.94669 21.67383 -0.001876 0.013838 0.009450 4.74454 6.13028 19.85865 -0.014980 -0.004757 -0.011183 4.86439 1.99639 21.67383 -0.001876 0.013838 0.009450 2.12298 0.06500 20.45713 -0.017027 -0.006660 -0.004858 2.12567 8.20633 21.57498 -0.007323 -0.005428 0.006151 5.72821 5.01529 20.45713 -0.017027 -0.006660 -0.004858 5.73090 3.25604 21.57498 -0.007323 -0.005428 0.006151 0.99560 4.96645 20.56536 -0.010576 0.000578 -0.011301 1.01392 3.20417 21.53342 0.000108 0.016601 0.022501 4.60084 0.01615 20.56536 -0.010576 0.000578 -0.011301 4.61915 8.15446 21.53342 0.000108 0.016601 0.022501 1.97267 6.10770 19.97833 -0.010637 -0.003800 0.001948 1.87055 1.96223 21.72558 -0.011379 0.022311 -0.007058 5.57791 1.15740 19.97833 -0.010637 -0.003800 0.001948 5.47579 6.91253 21.72558 -0.011379 0.022311 -0.007058 2.71038 5.64704 23.43183 0.007672 0.012826 0.006414 2.48956 3.13472 18.91743 0.005050 0.010520 -0.002249 6.31561 0.69675 23.43183 0.007672 0.012826 0.006414 6.09479 8.08502 18.91743 0.005050 0.010520 -0.002249 0.01766 -0.49687 23.86043 -0.012606 0.000123 0.006085 0.49668 7.95827 18.91919 -0.000087 0.015166 0.003521 3.62289 4.45342 23.86043 -0.012606 0.000123 0.006085 4.10191 3.00798 18.91919 -0.000087 0.015166 0.003521 ----------------------------------------------------------------------------------- total drift: 0.006153 0.009516 0.006662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7594293494 eV energy without entropy= -504.7594293429 energy(sigma->0) = -504.75942935 d Force = 0.6046593E-03[ 0.450E-03, 0.759E-03] d Energy = 0.6237457E-03-0.191E-04 d Force =-0.9693364E+00[-0.969E+00,-0.970E+00] d Ewald =-0.9693362E+00-0.143E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000624 1 .order -0.000605 -0.000759 -0.000450 (g-gl).g = 0.487E-02 g.g = 0.398E-02 gl.gl = 0.433E-02 g(Force) = 0.398E-02 g(Stress)= 0.000E+00 ortho = 0.920E-04 gamma = 1.12499 trial = 0.18587 opt step = 0.45658 (harmonic = 0.45658) maximal distance =0.00329967 next E = -504.759738 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4755211E-03 (-0.2632927E-01) number of electron 319.9999998 magnetization augmentation part 24.2940196 magnetization free energy = -0.499444583335E+03 energy without entropy= -0.499444583326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4729453E-03 (-0.5281955E-03) number of electron 319.9999998 magnetization augmentation part 24.2939569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.499445056280E+03 energy without entropy= -0.499445056270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3817353E-04 (-0.8786642E-05) number of electron 319.9999998 magnetization augmentation part 24.2939329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 1.0061 2.0930 free energy = -0.499445018106E+03 energy without entropy= -0.499445018096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9206455E-05 (-0.8400560E-05) number of electron 319.9999998 magnetization augmentation part 24.2939329 magnetization free energy = -0.499445008900E+03 energy without entropy= -0.499445008888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6387 2 -41.6387 3 -44.6117 4 -44.6117 5-100.0939 6 -96.0064 7-100.0939 8 -96.0064 9 -79.8618 10 -75.6656 11 -79.8618 12 -75.6656 13 -80.2001 14 -75.2799 15 -80.2001 16 -75.2799 17 -79.4244 18 -76.1472 19 -79.4244 20 -76.1472 21 -79.7710 22 -75.9143 23 -79.7710 24 -75.9143 25 -78.5492 26 -77.0800 27 -78.5492 28 -77.0800 29 -78.3580 30 -76.6781 31 -78.3580 32 -76.6781 33 -77.5127 34 -77.2573 35 -77.5127 36 -77.2573 37 -80.7538 38 -80.7624 39 -80.7538 40 -80.7624 41 -80.7288 42 -80.5570 43 -80.7288 44 -80.5570 45 -81.6631 46 -79.9006 47 -81.6631 48 -79.9006 49 -42.4784 50 -39.3799 51 -42.4784 52 -39.3799 53 -42.3436 54 -40.5119 55 -42.3436 56 -40.5119 57 -42.2755 58 -39.8628 59 -42.2755 60 -39.8628 61 -41.7309 62 -39.7789 63 -41.7309 64 -39.7789 65 -41.3448 66 -39.7067 67 -41.3448 68 -39.7067 69 -39.9593 70 -40.9690 71 -39.9593 72 -40.9690 73 -43.7878 74 -44.1907 75 -43.7878 76 -44.1907 77 -44.1119 78 -44.1664 79 -44.1119 80 -44.1664 81 -44.0604 82 -44.0607 83 -44.0604 84 -44.0607 85 -43.4563 86 -44.0711 87 -43.4563 88 -44.0711 89 -45.5223 90 -43.2838 91 -45.5223 92 -43.2838 93 -45.4819 94 -43.2493 95 -45.4819 96 -43.2493 E-fermi : -1.7139 XC(G=0): -4.2361 alpha+bet : -3.1374 Fermi energy: -1.7138962604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5393 2.00000 2 -28.5215 2.00000 3 -26.3707 2.00000 4 -26.3612 2.00000 5 -25.7357 2.00000 6 -25.6458 2.00000 7 -25.5267 2.00000 8 -25.4488 2.00000 9 -25.4272 2.00000 10 -25.2021 2.00000 11 -25.0722 2.00000 12 -25.0266 2.00000 13 -24.6322 2.00000 14 -24.6226 2.00000 15 -24.4142 2.00000 16 -24.3974 2.00000 17 -24.3920 2.00000 18 -24.3762 2.00000 19 -24.3294 2.00000 20 -24.3217 2.00000 21 -24.1630 2.00000 22 -24.0589 2.00000 23 -23.3070 2.00000 24 -23.2852 2.00000 25 -23.0857 2.00000 26 -23.0854 2.00000 27 -22.1306 2.00000 28 -22.1292 2.00000 29 -21.8052 2.00000 30 -21.7970 2.00000 31 -21.6116 2.00000 32 -21.5313 2.00000 33 -21.3300 2.00000 34 -21.2192 2.00000 35 -20.3503 2.00000 36 -20.2913 2.00000 37 -20.2653 2.00000 38 -20.2335 2.00000 39 -20.0794 2.00000 40 -20.0080 2.00000 41 -14.8568 2.00000 42 -14.4633 2.00000 43 -14.2285 2.00000 44 -14.2051 2.00000 45 -13.8724 2.00000 46 -13.7418 2.00000 47 -13.4845 2.00000 48 -13.1433 2.00000 49 -12.9801 2.00000 50 -12.8761 2.00000 51 -12.8623 2.00000 52 -12.8221 2.00000 53 -12.6024 2.00000 54 -12.5828 2.00000 55 -12.0808 2.00000 56 -11.8540 2.00000 57 -11.7743 2.00000 58 -11.6261 2.00000 59 -11.5730 2.00000 60 -11.3422 2.00000 61 -11.3048 2.00000 62 -11.2315 2.00000 63 -10.9951 2.00000 64 -10.8080 2.00000 65 -10.7912 2.00000 66 -10.7480 2.00000 67 -10.6745 2.00000 68 -10.6663 2.00000 69 -10.6000 2.00000 70 -10.4789 2.00000 71 -10.4285 2.00000 72 -10.2377 2.00000 73 -10.1652 2.00000 74 -10.0535 2.00000 75 -10.0317 2.00000 76 -10.0240 2.00000 77 -9.9614 2.00000 78 -9.7684 2.00000 79 -9.7622 2.00000 80 -9.7579 2.00000 81 -9.7276 2.00000 82 -9.6125 2.00000 83 -9.6085 2.00000 84 -9.4792 2.00000 85 -9.1657 2.00000 86 -8.8851 2.00000 87 -8.7130 2.00000 88 -8.7077 2.00000 89 -8.5159 2.00000 90 -8.4972 2.00000 91 -8.4912 2.00000 92 -8.3667 2.00000 93 -8.3592 2.00000 94 -8.3390 2.00000 95 -8.2125 2.00000 96 -8.1352 2.00000 97 -8.0897 2.00000 98 -8.0453 2.00000 99 -7.9834 2.00000 100 -7.9776 2.00000 101 -7.9145 2.00000 102 -7.9134 2.00000 103 -7.8991 2.00000 104 -7.8445 2.00000 105 -7.8312 2.00000 106 -7.7819 2.00000 107 -7.7585 2.00000 108 -7.7425 2.00000 109 -7.7321 2.00000 110 -7.5257 2.00000 111 -7.4946 2.00000 112 -7.4485 2.00000 113 -7.4462 2.00000 114 -7.3009 2.00000 115 -7.1096 2.00000 116 -6.9188 2.00000 117 -6.8038 2.00000 118 -6.7572 2.00000 119 -6.7514 2.00000 120 -6.7129 2.00000 121 -6.7100 2.00000 122 -6.6872 2.00000 123 -6.4666 2.00000 124 -6.4660 2.00000 125 -6.3409 2.00000 126 -6.3172 2.00000 127 -6.2421 2.00000 128 -6.2380 2.00000 129 -6.1919 2.00000 130 -6.0390 2.00000 131 -6.0367 2.00000 132 -5.9853 2.00000 133 -5.3822 2.00000 134 -5.2901 2.00000 135 -5.2892 2.00000 136 -5.1848 2.00000 137 -4.9919 2.00000 138 -4.9305 2.00000 139 -4.8137 2.00000 140 -4.7410 2.00000 141 -4.4830 2.00000 142 -4.4747 2.00000 143 -4.4013 2.00000 144 -4.2599 2.00000 145 -4.2515 2.00000 146 -4.1295 2.00000 147 -3.9117 2.00000 148 -3.8858 2.00000 149 -3.7964 2.00000 150 -3.7737 2.00000 151 -3.6811 2.00000 152 -3.6569 2.00000 153 -3.5727 2.00000 154 -3.4313 2.00000 155 -2.4331 2.00000 156 -2.3734 2.00000 157 -2.2274 2.00000 158 -2.1251 2.00000 159 -1.9267 2.00000 160 -1.9026 2.00000 161 -1.5294 0.00000 162 -0.3305 0.00000 163 -0.0202 0.00000 164 0.3492 0.00000 165 1.0528 0.00000 166 1.2297 0.00000 167 1.4627 0.00000 168 1.8355 0.00000 169 1.9270 0.00000 170 1.9676 0.00000 171 1.9820 0.00000 172 2.1979 0.00000 173 2.4439 0.00000 174 2.5130 0.00000 175 2.6828 0.00000 176 2.7441 0.00000 177 2.8290 0.00000 178 2.9511 0.00000 179 2.9585 0.00000 180 2.9842 0.00000 181 3.0013 0.00000 182 3.1530 0.00000 183 3.1651 0.00000 184 3.2553 0.00000 185 3.3274 0.00000 186 3.4897 0.00000 187 3.5670 0.00000 188 3.7375 0.00000 189 3.7465 0.00000 190 3.7585 0.00000 191 3.8029 0.00000 192 3.9260 0.00000 193 4.1205 0.00000 194 4.1216 0.00000 195 4.1533 0.00000 196 4.2132 0.00000 197 4.3053 0.00000 198 4.4572 0.00000 199 4.4978 0.00000 200 4.6249 0.00000 201 4.7096 0.00000 202 4.8851 0.00000 203 4.9544 0.00000 204 5.0101 0.00000 205 5.1960 0.00000 206 5.2228 0.00000 207 5.2744 0.00000 208 5.2971 0.00000 209 5.3282 0.00000 210 5.3464 0.00000 211 5.4539 0.00000 212 5.4874 0.00000 213 5.5488 0.00000 214 5.5869 0.00000 215 5.6447 0.00000 216 5.6674 0.00000 217 5.7265 0.00000 218 5.7856 0.00000 219 5.7942 0.00000 220 5.8764 0.00000 221 5.8968 0.00000 222 5.9493 0.00000 223 5.9680 0.00000 224 6.0653 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5326 2.00000 2 -28.5237 2.00000 3 -26.3679 2.00000 4 -26.3631 2.00000 5 -25.7177 2.00000 6 -25.6743 2.00000 7 -25.5049 2.00000 8 -25.4674 2.00000 9 -25.3824 2.00000 10 -25.2699 2.00000 11 -25.0656 2.00000 12 -25.0436 2.00000 13 -24.6892 2.00000 14 -24.6758 2.00000 15 -24.4415 2.00000 16 -24.4278 2.00000 17 -24.4077 2.00000 18 -24.3966 2.00000 19 -24.2219 2.00000 20 -24.1864 2.00000 21 -24.1403 2.00000 22 -24.0600 2.00000 23 -23.3022 2.00000 24 -23.2912 2.00000 25 -23.0862 2.00000 26 -23.0860 2.00000 27 -22.1268 2.00000 28 -22.1257 2.00000 29 -21.8363 2.00000 30 -21.8356 2.00000 31 -21.5663 2.00000 32 -21.5256 2.00000 33 -21.2920 2.00000 34 -21.2403 2.00000 35 -20.3323 2.00000 36 -20.2978 2.00000 37 -20.2694 2.00000 38 -20.2583 2.00000 39 -20.0560 2.00000 40 -20.0205 2.00000 41 -14.8365 2.00000 42 -14.6633 2.00000 43 -14.2233 2.00000 44 -14.2110 2.00000 45 -13.8768 2.00000 46 -13.7954 2.00000 47 -13.3403 2.00000 48 -13.2961 2.00000 49 -13.1080 2.00000 50 -13.0318 2.00000 51 -12.7937 2.00000 52 -12.7647 2.00000 53 -12.5784 2.00000 54 -12.5173 2.00000 55 -11.9879 2.00000 56 -11.9270 2.00000 57 -11.5923 2.00000 58 -11.5134 2.00000 59 -11.4887 2.00000 60 -11.2909 2.00000 61 -11.2522 2.00000 62 -11.2316 2.00000 63 -10.9585 2.00000 64 -10.8284 2.00000 65 -10.8105 2.00000 66 -10.7562 2.00000 67 -10.6982 2.00000 68 -10.6404 2.00000 69 -10.5917 2.00000 70 -10.5018 2.00000 71 -10.3042 2.00000 72 -10.2294 2.00000 73 -10.1144 2.00000 74 -10.0702 2.00000 75 -10.0387 2.00000 76 -9.9872 2.00000 77 -9.9724 2.00000 78 -9.9516 2.00000 79 -9.7621 2.00000 80 -9.7463 2.00000 81 -9.6954 2.00000 82 -9.5908 2.00000 83 -9.5570 2.00000 84 -9.4563 2.00000 85 -9.1106 2.00000 86 -8.8818 2.00000 87 -8.8108 2.00000 88 -8.7266 2.00000 89 -8.5764 2.00000 90 -8.5507 2.00000 91 -8.4035 2.00000 92 -8.3779 2.00000 93 -8.3285 2.00000 94 -8.2882 2.00000 95 -8.2157 2.00000 96 -8.1267 2.00000 97 -8.0786 2.00000 98 -8.0757 2.00000 99 -8.0472 2.00000 100 -8.0391 2.00000 101 -8.0171 2.00000 102 -7.9822 2.00000 103 -7.9395 2.00000 104 -7.8321 2.00000 105 -7.8185 2.00000 106 -7.7689 2.00000 107 -7.7202 2.00000 108 -7.7147 2.00000 109 -7.6644 2.00000 110 -7.5078 2.00000 111 -7.4883 2.00000 112 -7.4743 2.00000 113 -7.4355 2.00000 114 -7.4306 2.00000 115 -7.0584 2.00000 116 -7.0190 2.00000 117 -6.8243 2.00000 118 -6.8066 2.00000 119 -6.7341 2.00000 120 -6.7174 2.00000 121 -6.6593 2.00000 122 -6.6082 2.00000 123 -6.4142 2.00000 124 -6.3975 2.00000 125 -6.3436 2.00000 126 -6.3426 2.00000 127 -6.2751 2.00000 128 -6.2170 2.00000 129 -6.1930 2.00000 130 -6.1605 2.00000 131 -6.1003 2.00000 132 -6.0774 2.00000 133 -5.3662 2.00000 134 -5.3261 2.00000 135 -5.2854 2.00000 136 -5.2007 2.00000 137 -4.9696 2.00000 138 -4.9334 2.00000 139 -4.7987 2.00000 140 -4.7682 2.00000 141 -4.4873 2.00000 142 -4.4749 2.00000 143 -4.3470 2.00000 144 -4.2910 2.00000 145 -4.2557 2.00000 146 -4.2062 2.00000 147 -3.9278 2.00000 148 -3.9196 2.00000 149 -3.7606 2.00000 150 -3.7516 2.00000 151 -3.6807 2.00000 152 -3.6800 2.00000 153 -3.5262 2.00000 154 -3.4565 2.00000 155 -2.4040 2.00000 156 -2.3761 2.00000 157 -2.1983 2.00000 158 -2.1477 2.00000 159 -1.9278 2.00000 160 -1.9165 2.00000 161 -1.1796 0.00000 162 -0.4602 0.00000 163 0.3230 0.00000 164 0.3737 0.00000 165 0.7771 0.00000 166 1.1187 0.00000 167 1.5443 0.00000 168 1.5738 0.00000 169 1.7464 0.00000 170 1.8528 0.00000 171 2.1719 0.00000 172 2.3334 0.00000 173 2.4381 0.00000 174 2.4683 0.00000 175 2.5894 0.00000 176 2.7094 0.00000 177 2.7557 0.00000 178 2.9082 0.00000 179 3.0367 0.00000 180 3.0763 0.00000 181 3.1382 0.00000 182 3.1443 0.00000 183 3.2714 0.00000 184 3.3404 0.00000 185 3.3626 0.00000 186 3.4820 0.00000 187 3.5099 0.00000 188 3.7096 0.00000 189 3.7341 0.00000 190 3.8376 0.00000 191 3.8860 0.00000 192 4.0521 0.00000 193 4.1444 0.00000 194 4.2053 0.00000 195 4.2620 0.00000 196 4.3620 0.00000 197 4.4897 0.00000 198 4.5193 0.00000 199 4.6039 0.00000 200 4.6334 0.00000 201 4.7898 0.00000 202 4.8088 0.00000 203 4.8862 0.00000 204 4.9587 0.00000 205 4.9876 0.00000 206 5.1175 0.00000 207 5.1557 0.00000 208 5.1951 0.00000 209 5.3066 0.00000 210 5.4155 0.00000 211 5.4244 0.00000 212 5.5171 0.00000 213 5.5182 0.00000 214 5.5365 0.00000 215 5.6456 0.00000 216 5.6592 0.00000 217 5.7560 0.00000 218 5.7854 0.00000 219 5.8136 0.00000 220 5.8422 0.00000 221 5.9228 0.00000 222 5.9252 0.00000 223 6.0173 0.00000 224 6.0243 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5304 2.00000 2 -28.5304 2.00000 3 -26.3658 2.00000 4 -26.3658 2.00000 5 -25.6852 2.00000 6 -25.6852 2.00000 7 -25.5458 2.00000 8 -25.5458 2.00000 9 -25.2310 2.00000 10 -25.2310 2.00000 11 -25.0861 2.00000 12 -25.0861 2.00000 13 -24.6255 2.00000 14 -24.6255 2.00000 15 -24.4032 2.00000 16 -24.4032 2.00000 17 -24.3863 2.00000 18 -24.3863 2.00000 19 -24.3268 2.00000 20 -24.3268 2.00000 21 -24.1062 2.00000 22 -24.1062 2.00000 23 -23.2964 2.00000 24 -23.2964 2.00000 25 -23.0858 2.00000 26 -23.0858 2.00000 27 -22.1300 2.00000 28 -22.1300 2.00000 29 -21.8027 2.00000 30 -21.8027 2.00000 31 -21.5688 2.00000 32 -21.5688 2.00000 33 -21.2788 2.00000 34 -21.2788 2.00000 35 -20.3172 2.00000 36 -20.3172 2.00000 37 -20.2483 2.00000 38 -20.2483 2.00000 39 -20.0449 2.00000 40 -20.0449 2.00000 41 -14.7116 2.00000 42 -14.7116 2.00000 43 -14.2177 2.00000 44 -14.2177 2.00000 45 -13.6387 2.00000 46 -13.6387 2.00000 47 -13.4425 2.00000 48 -13.4425 2.00000 49 -12.9252 2.00000 50 -12.9252 2.00000 51 -12.8526 2.00000 52 -12.8526 2.00000 53 -12.6302 2.00000 54 -12.6302 2.00000 55 -11.9217 2.00000 56 -11.9217 2.00000 57 -11.6342 2.00000 58 -11.6342 2.00000 59 -11.4907 2.00000 60 -11.4907 2.00000 61 -11.2884 2.00000 62 -11.2884 2.00000 63 -10.8843 2.00000 64 -10.8843 2.00000 65 -10.7625 2.00000 66 -10.7625 2.00000 67 -10.7245 2.00000 68 -10.7245 2.00000 69 -10.5924 2.00000 70 -10.5924 2.00000 71 -10.2979 2.00000 72 -10.2979 2.00000 73 -10.0908 2.00000 74 -10.0908 2.00000 75 -10.0094 2.00000 76 -10.0094 2.00000 77 -9.8501 2.00000 78 -9.8501 2.00000 79 -9.7305 2.00000 80 -9.7305 2.00000 81 -9.6954 2.00000 82 -9.6954 2.00000 83 -9.5737 2.00000 84 -9.5737 2.00000 85 -8.9799 2.00000 86 -8.9799 2.00000 87 -8.7096 2.00000 88 -8.7096 2.00000 89 -8.5208 2.00000 90 -8.5208 2.00000 91 -8.4540 2.00000 92 -8.4540 2.00000 93 -8.3429 2.00000 94 -8.3429 2.00000 95 -8.1594 2.00000 96 -8.1594 2.00000 97 -8.0651 2.00000 98 -8.0651 2.00000 99 -8.0316 2.00000 100 -8.0316 2.00000 101 -7.9426 2.00000 102 -7.9426 2.00000 103 -7.8582 2.00000 104 -7.8582 2.00000 105 -7.7647 2.00000 106 -7.7647 2.00000 107 -7.7393 2.00000 108 -7.7393 2.00000 109 -7.5462 2.00000 110 -7.5462 2.00000 111 -7.4796 2.00000 112 -7.4796 2.00000 113 -7.4246 2.00000 114 -7.4246 2.00000 115 -7.0640 2.00000 116 -7.0640 2.00000 117 -6.8571 2.00000 118 -6.8571 2.00000 119 -6.7175 2.00000 120 -6.7175 2.00000 121 -6.6683 2.00000 122 -6.6683 2.00000 123 -6.4181 2.00000 124 -6.4181 2.00000 125 -6.3159 2.00000 126 -6.3159 2.00000 127 -6.2199 2.00000 128 -6.2199 2.00000 129 -6.1463 2.00000 130 -6.1463 2.00000 131 -6.0181 2.00000 132 -6.0181 2.00000 133 -5.3131 2.00000 134 -5.3131 2.00000 135 -5.2258 2.00000 136 -5.2258 2.00000 137 -4.9770 2.00000 138 -4.9770 2.00000 139 -4.7735 2.00000 140 -4.7735 2.00000 141 -4.4661 2.00000 142 -4.4661 2.00000 143 -4.3047 2.00000 144 -4.3047 2.00000 145 -4.2383 2.00000 146 -4.2383 2.00000 147 -3.9167 2.00000 148 -3.9167 2.00000 149 -3.7549 2.00000 150 -3.7549 2.00000 151 -3.6976 2.00000 152 -3.6976 2.00000 153 -3.4939 2.00000 154 -3.4939 2.00000 155 -2.3950 2.00000 156 -2.3950 2.00000 157 -2.1756 2.00000 158 -2.1756 2.00000 159 -1.9207 2.00000 160 -1.9207 2.00000 161 -1.1104 0.00000 162 -1.1104 0.00000 163 0.3954 0.00000 164 0.3954 0.00000 165 1.2182 0.00000 166 1.2182 0.00000 167 1.5726 0.00000 168 1.5726 0.00000 169 1.8684 0.00000 170 1.8684 0.00000 171 2.1214 0.00000 172 2.1214 0.00000 173 2.4380 0.00000 174 2.4380 0.00000 175 2.6362 0.00000 176 2.6362 0.00000 177 2.8881 0.00000 178 2.8881 0.00000 179 3.0220 0.00000 180 3.0220 0.00000 181 3.0957 0.00000 182 3.0957 0.00000 183 3.2298 0.00000 184 3.2298 0.00000 185 3.3775 0.00000 186 3.3775 0.00000 187 3.5813 0.00000 188 3.5813 0.00000 189 3.7539 0.00000 190 3.7539 0.00000 191 3.9318 0.00000 192 3.9318 0.00000 193 4.2762 0.00000 194 4.2762 0.00000 195 4.4123 0.00000 196 4.4123 0.00000 197 4.4985 0.00000 198 4.4985 0.00000 199 4.5960 0.00000 200 4.5960 0.00000 201 4.7600 0.00000 202 4.7600 0.00000 203 4.9614 0.00000 204 4.9614 0.00000 205 4.9981 0.00000 206 4.9981 0.00000 207 5.1625 0.00000 208 5.1625 0.00000 209 5.1750 0.00000 210 5.1750 0.00000 211 5.4134 0.00000 212 5.4134 0.00000 213 5.5444 0.00000 214 5.5444 0.00000 215 5.6001 0.00000 216 5.6001 0.00000 217 5.6755 0.00000 218 5.6755 0.00000 219 5.8041 0.00000 220 5.8041 0.00000 221 5.9004 0.00000 222 5.9004 0.00000 223 5.9382 0.00000 224 5.9382 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5283 2.00000 2 -28.5280 2.00000 3 -26.3668 2.00000 4 -26.3640 2.00000 5 -25.6792 2.00000 6 -25.6690 2.00000 7 -25.5681 2.00000 8 -25.5607 2.00000 9 -25.2299 2.00000 10 -25.2064 2.00000 11 -25.1128 2.00000 12 -25.0948 2.00000 13 -24.6924 2.00000 14 -24.6903 2.00000 15 -24.4376 2.00000 16 -24.4270 2.00000 17 -24.4026 2.00000 18 -24.4017 2.00000 19 -24.2095 2.00000 20 -24.2052 2.00000 21 -24.0934 2.00000 22 -24.0924 2.00000 23 -23.3033 2.00000 24 -23.2898 2.00000 25 -23.0875 2.00000 26 -23.0854 2.00000 27 -22.1283 2.00000 28 -22.1244 2.00000 29 -21.8454 2.00000 30 -21.8323 2.00000 31 -21.5517 2.00000 32 -21.5251 2.00000 33 -21.2958 2.00000 34 -21.2455 2.00000 35 -20.3330 2.00000 36 -20.3008 2.00000 37 -20.2641 2.00000 38 -20.2603 2.00000 39 -20.0605 2.00000 40 -20.0153 2.00000 41 -14.7954 2.00000 42 -14.7378 2.00000 43 -14.2275 2.00000 44 -14.2083 2.00000 45 -13.7595 2.00000 46 -13.7307 2.00000 47 -13.4282 2.00000 48 -13.3716 2.00000 49 -13.1050 2.00000 50 -13.0643 2.00000 51 -12.8246 2.00000 52 -12.7468 2.00000 53 -12.5665 2.00000 54 -12.5519 2.00000 55 -11.8640 2.00000 56 -11.7805 2.00000 57 -11.6777 2.00000 58 -11.6497 2.00000 59 -11.4483 2.00000 60 -11.3255 2.00000 61 -11.3018 2.00000 62 -11.1326 2.00000 63 -10.9675 2.00000 64 -10.8580 2.00000 65 -10.7876 2.00000 66 -10.7770 2.00000 67 -10.7149 2.00000 68 -10.6559 2.00000 69 -10.6205 2.00000 70 -10.4682 2.00000 71 -10.2466 2.00000 72 -10.2433 2.00000 73 -10.0849 2.00000 74 -10.0792 2.00000 75 -10.0325 2.00000 76 -9.9761 2.00000 77 -9.9632 2.00000 78 -9.9426 2.00000 79 -9.7266 2.00000 80 -9.6899 2.00000 81 -9.6871 2.00000 82 -9.6697 2.00000 83 -9.5578 2.00000 84 -9.5293 2.00000 85 -9.0535 2.00000 86 -9.0047 2.00000 87 -8.7714 2.00000 88 -8.7490 2.00000 89 -8.6211 2.00000 90 -8.5547 2.00000 91 -8.4071 2.00000 92 -8.3886 2.00000 93 -8.3053 2.00000 94 -8.2896 2.00000 95 -8.1813 2.00000 96 -8.1652 2.00000 97 -8.1221 2.00000 98 -8.0951 2.00000 99 -8.0320 2.00000 100 -8.0214 2.00000 101 -7.9814 2.00000 102 -7.9750 2.00000 103 -7.8967 2.00000 104 -7.8568 2.00000 105 -7.7867 2.00000 106 -7.7584 2.00000 107 -7.6729 2.00000 108 -7.6705 2.00000 109 -7.5631 2.00000 110 -7.5586 2.00000 111 -7.5333 2.00000 112 -7.4520 2.00000 113 -7.4326 2.00000 114 -7.3847 2.00000 115 -7.1579 2.00000 116 -7.0202 2.00000 117 -6.9521 2.00000 118 -6.7626 2.00000 119 -6.7375 2.00000 120 -6.6984 2.00000 121 -6.6568 2.00000 122 -6.6497 2.00000 123 -6.4360 2.00000 124 -6.3950 2.00000 125 -6.3642 2.00000 126 -6.2660 2.00000 127 -6.2581 2.00000 128 -6.2305 2.00000 129 -6.1939 2.00000 130 -6.1663 2.00000 131 -6.0900 2.00000 132 -6.0800 2.00000 133 -5.3844 2.00000 134 -5.3074 2.00000 135 -5.2821 2.00000 136 -5.1739 2.00000 137 -4.9858 2.00000 138 -4.9003 2.00000 139 -4.8086 2.00000 140 -4.8048 2.00000 141 -4.5205 2.00000 142 -4.4036 2.00000 143 -4.3624 2.00000 144 -4.3100 2.00000 145 -4.2359 2.00000 146 -4.2127 2.00000 147 -3.9272 2.00000 148 -3.9144 2.00000 149 -3.8120 2.00000 150 -3.7159 2.00000 151 -3.6916 2.00000 152 -3.6912 2.00000 153 -3.5026 2.00000 154 -3.4570 2.00000 155 -2.4116 2.00000 156 -2.3776 2.00000 157 -2.2078 2.00000 158 -2.1327 2.00000 159 -1.9291 2.00000 160 -1.9110 2.00000 161 -0.9157 0.00000 162 -0.7599 0.00000 163 0.1868 0.00000 164 0.3025 0.00000 165 0.8954 0.00000 166 1.0630 0.00000 167 1.5497 0.00000 168 1.6622 0.00000 169 2.0484 0.00000 170 2.0648 0.00000 171 2.0900 0.00000 172 2.2633 0.00000 173 2.4730 0.00000 174 2.5237 0.00000 175 2.6117 0.00000 176 2.6694 0.00000 177 2.8415 0.00000 178 2.8823 0.00000 179 2.9711 0.00000 180 3.1078 0.00000 181 3.1405 0.00000 182 3.1494 0.00000 183 3.2327 0.00000 184 3.2440 0.00000 185 3.3310 0.00000 186 3.3898 0.00000 187 3.6071 0.00000 188 3.6269 0.00000 189 3.6915 0.00000 190 3.7210 0.00000 191 3.8611 0.00000 192 3.9033 0.00000 193 4.1585 0.00000 194 4.1771 0.00000 195 4.3321 0.00000 196 4.3902 0.00000 197 4.4598 0.00000 198 4.4787 0.00000 199 4.6554 0.00000 200 4.6817 0.00000 201 4.7989 0.00000 202 4.8436 0.00000 203 4.8582 0.00000 204 4.9803 0.00000 205 5.0004 0.00000 206 5.0182 0.00000 207 5.0488 0.00000 208 5.2108 0.00000 209 5.2582 0.00000 210 5.3632 0.00000 211 5.3995 0.00000 212 5.4965 0.00000 213 5.5891 0.00000 214 5.6023 0.00000 215 5.6604 0.00000 216 5.6633 0.00000 217 5.6795 0.00000 218 5.7293 0.00000 219 5.7811 0.00000 220 5.8240 0.00000 221 5.8833 0.00000 222 5.8895 0.00000 223 5.9323 0.00000 224 6.0197 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.045 0.015 -0.003 0.005 -0.003 0.007 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.000 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.011 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.011 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289244 Edisp (eV): -5.31486 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.05684 78995.86197-85539.47750 -393.76520 367.81701 319.53614 Hartree 83401.11634 83725.07989-77771.70514 -202.29176 186.76678 186.97656 E(xc) -1470.64546 -1470.19314 -1473.87784 -0.92500 0.91676 0.88405 Local ************************158944.42630 560.99836 -522.07091 -480.63416 n-local -842.93208 -835.68721 -856.94889 -3.11163 0.72308 1.04957 augment 206.83051 209.08121 220.06523 2.23259 -2.10714 -1.58083 Kinetic 6063.70409 6083.28655 6267.53586 37.14018 -31.78098 -27.36949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70248 -6.43263 -5.82085 0.05298 -0.16920 0.02400 ------------------------------------------------------------------------------------- Total 3.40471 1.13629 -3.06418 0.33053 0.09540 -1.11416 in kB 2.93895 0.98085 -2.64501 0.28531 0.08235 -0.96175 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.390E+01 0.252E+01 0.145E+03 -.334E+01 -.194E+01 -.146E+03 -.570E+00 -.613E+00 0.155E+01 -.480E-04 -.103E-03 -.529E-03 0.390E+01 0.252E+01 0.145E+03 -.334E+01 -.194E+01 -.146E+03 -.570E+00 -.613E+00 0.155E+01 -.480E-04 -.103E-03 -.529E-03 -.332E+00 0.686E+00 -.278E+03 0.768E-01 -.129E+01 0.277E+03 0.248E+00 0.613E+00 0.105E+01 0.714E-03 -.614E-04 0.169E-02 -.332E+00 0.686E+00 -.278E+03 0.768E-01 -.129E+01 0.277E+03 0.248E+00 0.613E+00 0.105E+01 0.714E-03 -.614E-04 0.169E-02 -.106E+02 -.796E+01 -.288E+03 0.915E+01 0.942E+01 0.282E+03 0.147E+01 -.147E+01 0.588E+01 -.149E-02 0.138E-02 0.135E-03 0.454E+01 0.421E+01 0.991E+03 -.576E+01 -.699E+01 -.998E+03 0.121E+01 0.276E+01 0.605E+01 0.199E-02 -.658E-03 0.453E-03 -.106E+02 -.796E+01 -.288E+03 0.915E+01 0.942E+01 0.282E+03 0.147E+01 -.147E+01 0.588E+01 -.149E-02 0.138E-02 0.135E-03 0.454E+01 0.421E+01 0.991E+03 -.576E+01 -.699E+01 -.998E+03 0.121E+01 0.276E+01 0.605E+01 0.199E-02 -.658E-03 0.453E-03 -.187E+03 0.108E+03 -.173E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.103E+02 0.969E-03 0.176E-03 0.149E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.749E-02 -.420E-02 0.289E-02 -.187E+03 0.108E+03 -.173E+03 0.223E+03 -.131E+03 0.162E+03 -.354E+02 0.221E+02 0.103E+02 0.969E-03 0.176E-03 0.149E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 0.749E-02 -.420E-02 0.289E-02 -.164E+02 -.904E+02 -.856E+03 0.184E+02 0.101E+03 0.887E+03 -.201E+01 -.110E+02 -.304E+02 -.161E-02 0.958E-03 0.224E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.276E+03 -.128E+04 -.337E+01 0.422E+02 0.327E+02 0.219E-03 -.125E-02 -.807E-03 -.164E+02 -.904E+02 -.856E+03 0.184E+02 0.101E+03 0.887E+03 -.201E+01 -.110E+02 -.304E+02 -.161E-02 0.958E-03 0.224E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.276E+03 -.128E+04 -.337E+01 0.422E+02 0.327E+02 0.219E-03 -.125E-02 -.807E-03 0.973E+01 -.202E+03 0.357E+02 -.127E+02 0.242E+03 -.665E+02 0.299E+01 -.408E+02 0.308E+02 -.696E-03 0.421E-02 -.440E-02 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.132E+02 -.294E+02 0.518E-03 0.162E-02 -.191E-02 0.973E+01 -.202E+03 0.357E+02 -.127E+02 0.242E+03 -.665E+02 0.299E+01 -.408E+02 0.308E+02 -.696E-03 0.421E-02 -.440E-02 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.492E+01 0.132E+02 -.294E+02 0.518E-03 0.162E-02 -.191E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.770E+01 -.870E-03 0.171E-02 -.103E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.202E+02 0.718E+01 -.519E-02 -.116E-02 0.124E-02 0.175E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.770E+01 -.870E-03 0.171E-02 -.103E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.202E+02 0.718E+01 -.519E-02 -.116E-02 0.124E-02 -.576E+01 -.145E+02 0.195E+03 -.924E+01 0.857E+01 -.230E+03 0.150E+02 0.599E+01 0.351E+02 0.372E-02 -.450E-02 0.205E-02 0.155E+02 0.275E+02 0.591E+03 -.620E+01 -.387E+02 -.564E+03 -.925E+01 0.112E+02 -.268E+02 -.111E-02 0.332E-02 0.192E-02 -.576E+01 -.145E+02 0.195E+03 -.924E+01 0.857E+01 -.230E+03 0.150E+02 0.599E+01 0.351E+02 0.372E-02 -.450E-02 0.205E-02 0.155E+02 0.275E+02 0.591E+03 -.620E+01 -.387E+02 -.564E+03 -.925E+01 0.112E+02 -.268E+02 -.111E-02 0.332E-02 0.192E-02 -.391E+02 0.416E+02 0.950E+02 0.756E+02 -.496E+02 -.774E+02 -.365E+02 0.797E+01 -.177E+02 0.820E-03 -.769E-02 -.947E-03 0.444E+02 -.547E+02 0.730E+03 -.671E+02 0.615E+02 -.718E+03 0.228E+02 -.683E+01 -.120E+02 -.791E-03 -.102E-02 0.110E-02 -.391E+02 0.416E+02 0.950E+02 0.756E+02 -.496E+02 -.774E+02 -.365E+02 0.797E+01 -.177E+02 0.820E-03 -.769E-02 -.947E-03 0.444E+02 -.547E+02 0.730E+03 -.671E+02 0.615E+02 -.718E+03 0.228E+02 -.683E+01 -.120E+02 -.791E-03 -.102E-02 0.110E-02 0.559E+02 -.310E+02 0.168E+03 -.761E+02 0.391E+02 -.137E+03 0.202E+02 -.812E+01 -.316E+02 -.548E-03 0.265E-02 -.241E-02 -.566E+02 -.899E+01 0.523E+03 0.430E+02 -.372E+01 -.496E+03 0.136E+02 0.127E+02 -.267E+02 0.316E-04 -.803E-03 -.113E-02 0.559E+02 -.310E+02 0.168E+03 -.761E+02 0.391E+02 -.137E+03 0.202E+02 -.812E+01 -.316E+02 -.548E-03 0.265E-02 -.241E-02 -.566E+02 -.899E+01 0.523E+03 0.430E+02 -.372E+01 -.496E+03 0.136E+02 0.127E+02 -.267E+02 0.316E-04 -.803E-03 -.113E-02 0.436E+01 -.720E+01 -.752E+03 -.223E+02 0.825E+01 0.780E+03 0.179E+02 -.107E+01 -.281E+02 0.142E-03 0.152E-02 0.813E-02 0.319E+02 0.776E+01 -.108E+04 -.529E+02 0.843E+01 0.111E+04 0.210E+02 -.162E+02 -.277E+02 -.471E-02 -.145E-02 0.859E-02 0.436E+01 -.720E+01 -.752E+03 -.223E+02 0.825E+01 0.780E+03 0.179E+02 -.107E+01 -.281E+02 0.142E-03 0.152E-02 0.813E-02 0.319E+02 0.776E+01 -.108E+04 -.529E+02 0.843E+01 0.111E+04 0.210E+02 -.162E+02 -.277E+02 -.471E-02 -.145E-02 0.859E-02 0.208E+01 0.204E+01 -.787E+03 0.146E+02 0.519E+00 0.814E+03 -.167E+02 -.256E+01 -.267E+02 -.164E-02 0.256E-02 0.334E-02 -.319E+02 0.905E+01 -.108E+04 0.533E+02 0.941E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.133E-02 -.851E-02 0.360E-02 0.208E+01 0.204E+01 -.787E+03 0.146E+02 0.519E+00 0.814E+03 -.167E+02 -.256E+01 -.267E+02 -.164E-02 0.256E-02 0.334E-02 -.319E+02 0.905E+01 -.108E+04 0.533E+02 0.941E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.133E-02 -.851E-02 0.360E-02 -.310E+02 -.360E+02 -.110E+04 0.565E+02 0.435E+02 0.107E+04 -.255E+02 -.755E+01 0.330E+02 -.136E-02 -.104E-02 0.732E-02 0.512E+01 -.106E+02 -.395E+03 -.377E+01 0.258E+02 0.420E+03 -.134E+01 -.152E+02 -.246E+02 0.294E-03 0.703E-03 0.233E-02 -.310E+02 -.360E+02 -.110E+04 0.565E+02 0.435E+02 0.107E+04 -.255E+02 -.755E+01 0.330E+02 -.136E-02 -.104E-02 0.732E-02 0.512E+01 -.106E+02 -.395E+03 -.377E+01 0.258E+02 0.420E+03 -.134E+01 -.152E+02 -.246E+02 0.294E-03 0.703E-03 0.233E-02 0.994E+01 -.532E+02 -.242E+02 -.117E+02 0.596E+02 0.293E+02 0.175E+01 -.640E+01 -.507E+01 0.213E-04 0.402E-03 0.573E-03 0.105E+01 0.119E+02 0.173E+03 0.704E+00 -.148E+02 -.178E+03 -.176E+01 0.290E+01 0.454E+01 0.234E-04 0.314E-03 0.506E-03 0.994E+01 -.532E+02 -.242E+02 -.117E+02 0.596E+02 0.293E+02 0.175E+01 -.640E+01 -.507E+01 0.213E-04 0.402E-03 0.573E-03 0.105E+01 0.119E+02 0.173E+03 0.704E+00 -.148E+02 -.178E+03 -.176E+01 0.290E+01 0.454E+01 0.234E-04 0.314E-03 0.506E-03 -.497E+02 0.319E+02 -.507E+01 0.558E+02 -.363E+02 0.839E+01 -.616E+01 0.447E+01 -.330E+01 0.663E-03 -.603E-03 0.442E-03 0.417E+02 -.236E+02 0.135E+03 -.472E+02 0.287E+02 -.137E+03 0.547E+01 -.503E+01 0.221E+01 -.529E-04 0.158E-03 0.191E-03 -.497E+02 0.319E+02 -.507E+01 0.558E+02 -.363E+02 0.839E+01 -.616E+01 0.447E+01 -.330E+01 0.663E-03 -.603E-03 0.442E-03 0.417E+02 -.236E+02 0.135E+03 -.472E+02 0.287E+02 -.137E+03 0.547E+01 -.503E+01 0.221E+01 -.529E-04 0.158E-03 0.191E-03 0.564E+02 0.523E+02 0.496E+02 -.626E+02 -.575E+02 -.517E+02 0.620E+01 0.518E+01 0.213E+01 0.611E-03 0.101E-03 0.131E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.266E+00 -.469E-03 -.285E-03 0.268E-04 0.564E+02 0.523E+02 0.496E+02 -.626E+02 -.575E+02 -.517E+02 0.620E+01 0.518E+01 0.213E+01 0.611E-03 0.101E-03 0.131E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.266E+00 -.469E-03 -.285E-03 0.268E-04 0.249E+02 -.563E+02 0.247E+02 -.279E+02 0.635E+02 -.256E+02 0.292E+01 -.718E+01 0.854E+00 0.843E-04 -.448E-03 -.151E-03 -.865E+01 0.220E+02 0.191E+03 0.925E+01 -.274E+02 -.196E+03 -.590E+00 0.545E+01 0.480E+01 -.215E-03 0.315E-03 0.446E-03 0.249E+02 -.563E+02 0.247E+02 -.279E+02 0.635E+02 -.256E+02 0.292E+01 -.718E+01 0.854E+00 0.843E-04 -.448E-03 -.151E-03 -.865E+01 0.220E+02 0.191E+03 0.925E+01 -.274E+02 -.196E+03 -.590E+00 0.545E+01 0.480E+01 -.215E-03 0.315E-03 0.446E-03 -.670E+02 -.218E+02 0.762E+02 0.742E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 -.885E-05 0.273E-03 -.367E-03 0.137E+01 -.255E+01 0.163E+03 -.477E+01 0.310E+01 -.168E+03 0.342E+01 -.545E+00 0.473E+01 0.219E-03 -.130E-03 0.355E-03 -.670E+02 -.218E+02 0.762E+02 0.742E+02 0.235E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 -.885E-05 0.273E-03 -.367E-03 0.137E+01 -.255E+01 0.163E+03 -.477E+01 0.310E+01 -.168E+03 0.342E+01 -.545E+00 0.473E+01 0.219E-03 -.130E-03 0.355E-03 0.297E+02 0.253E+02 0.821E+02 -.319E+02 -.291E+02 -.859E+02 0.216E+01 0.373E+01 0.379E+01 0.221E-04 0.310E-03 -.319E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.292E-03 -.197E-03 -.289E-04 0.297E+02 0.253E+02 0.821E+02 -.319E+02 -.291E+02 -.859E+02 0.216E+01 0.373E+01 0.379E+01 0.221E-04 0.310E-03 -.319E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.292E-03 -.197E-03 -.289E-04 0.294E+01 -.218E+02 -.400E+02 -.412E+01 0.261E+02 0.343E+02 0.117E+01 -.434E+01 0.569E+01 0.139E-03 -.452E-03 0.121E-02 0.153E+02 0.624E+02 -.149E+03 -.155E+02 -.696E+02 0.147E+03 0.251E+00 0.717E+01 0.244E+01 -.167E-03 0.985E-03 0.147E-02 0.294E+01 -.218E+02 -.400E+02 -.412E+01 0.261E+02 0.343E+02 0.117E+01 -.434E+01 0.569E+01 0.139E-03 -.452E-03 0.121E-02 0.153E+02 0.624E+02 -.149E+03 -.155E+02 -.696E+02 0.147E+03 0.251E+00 0.717E+01 0.244E+01 -.167E-03 0.985E-03 0.147E-02 -.494E+02 0.127E+02 -.104E+03 0.557E+02 -.166E+02 0.103E+03 -.625E+01 0.389E+01 0.137E+01 -.548E-03 0.512E-03 0.964E-03 -.516E+02 -.204E+02 -.149E+03 0.580E+02 0.229E+02 0.146E+03 -.633E+01 -.249E+01 0.313E+01 -.118E-02 -.460E-03 0.168E-02 -.494E+02 0.127E+02 -.104E+03 0.557E+02 -.166E+02 0.103E+03 -.625E+01 0.389E+01 0.137E+01 -.548E-03 0.512E-03 0.964E-03 -.516E+02 -.204E+02 -.149E+03 0.580E+02 0.229E+02 0.146E+03 -.633E+01 -.249E+01 0.313E+01 -.118E-02 -.460E-03 0.168E-02 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.122E-03 0.436E-03 0.610E-03 0.511E+02 -.162E+02 -.144E+03 -.576E+02 0.185E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.438E-03 -.350E-03 0.678E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.122E-03 0.436E-03 0.610E-03 0.511E+02 -.162E+02 -.144E+03 -.576E+02 0.185E+02 0.141E+03 0.643E+01 -.224E+01 0.334E+01 -.438E-03 -.350E-03 0.678E-03 -.355E+01 -.133E+02 -.493E+02 0.464E+01 0.171E+02 0.441E+02 -.112E+01 -.378E+01 0.516E+01 -.128E-03 -.167E-03 0.818E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.745E+02 0.153E+03 -.152E+00 0.757E+01 0.192E+01 -.461E-04 -.860E-03 0.740E-03 -.355E+01 -.133E+02 -.493E+02 0.464E+01 0.171E+02 0.441E+02 -.112E+01 -.378E+01 0.516E+01 -.128E-03 -.167E-03 0.818E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.745E+02 0.153E+03 -.152E+00 0.757E+01 0.192E+01 -.461E-04 -.860E-03 0.740E-03 0.645E+02 -.492E+02 -.211E+03 -.710E+02 0.541E+02 0.213E+03 0.652E+01 -.487E+01 -.221E+01 -.237E-03 0.134E-03 0.959E-03 0.380E+02 0.108E+02 -.509E+01 -.446E+02 -.124E+02 0.110E+01 0.665E+01 0.163E+01 0.394E+01 0.422E-03 0.148E-03 0.473E-03 0.645E+02 -.492E+02 -.211E+03 -.710E+02 0.541E+02 0.213E+03 0.652E+01 -.487E+01 -.221E+01 -.237E-03 0.134E-03 0.959E-03 0.380E+02 0.108E+02 -.509E+01 -.446E+02 -.124E+02 0.110E+01 0.665E+01 0.163E+01 0.394E+01 0.422E-03 0.148E-03 0.473E-03 -.153E+02 0.530E+02 -.245E+03 0.168E+02 -.587E+02 0.251E+03 -.154E+01 0.575E+01 -.601E+01 0.227E-03 -.109E-03 0.783E-03 -.329E+02 0.219E+02 -.553E+01 0.393E+02 -.246E+02 0.158E+01 -.632E+01 0.267E+01 0.391E+01 -.240E-03 0.167E-03 0.477E-03 -.153E+02 0.530E+02 -.245E+03 0.168E+02 -.587E+02 0.251E+03 -.154E+01 0.575E+01 -.601E+01 0.227E-03 -.109E-03 0.783E-03 -.329E+02 0.219E+02 -.553E+01 0.393E+02 -.246E+02 0.158E+01 -.632E+01 0.267E+01 0.391E+01 -.240E-03 0.167E-03 0.477E-03 ----------------------------------------------------------------------------------------------- -.412E+01 0.437E+02 0.149E+03 0.163E-12 -.725E-12 -.268E-11 0.414E+01 -.436E+02 -.149E+03 -.659E-02 -.229E-01 0.979E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25676 -0.10592 15.12629 -0.018040 -0.007874 0.030235 3.34848 4.84438 15.12629 -0.018040 -0.007874 0.030235 6.97538 9.12868 21.22823 -0.009393 -0.002379 -0.006092 3.37014 4.17838 21.22823 -0.009393 -0.002379 -0.006092 3.26183 8.19899 19.01140 0.004948 -0.006258 -0.032707 3.79626 1.50506 12.62312 -0.003415 -0.029658 0.000148 6.86706 3.24870 19.01140 0.004948 -0.006258 -0.032707 0.19102 6.45536 12.62312 -0.003415 -0.029658 0.000148 0.89945 2.45938 18.77885 -0.022367 0.022710 0.011442 6.29542 7.38032 12.29955 -0.028916 0.017970 -0.018523 4.50469 7.40967 18.77885 -0.022367 0.022710 0.011442 2.69018 2.43003 12.29955 -0.028916 0.017970 -0.018523 3.36003 8.75128 20.47982 0.011756 0.007921 -0.001830 3.89097 0.34189 11.77434 -0.002023 0.041242 0.043607 6.96526 3.80098 20.47982 0.011756 0.007921 -0.001830 0.28573 5.29219 11.77434 -0.002023 0.041242 0.043607 3.11411 9.34054 18.13676 0.015204 -0.011838 0.016348 3.55229 0.99406 14.09725 0.006435 -0.023276 -0.029199 6.71934 4.39025 18.13676 0.015204 -0.011838 0.016348 -0.05295 5.94436 14.09725 0.006435 -0.023276 -0.029199 2.10032 7.27985 18.97270 -0.003479 -0.021534 0.011041 5.08942 2.28523 12.69396 0.040634 -0.002629 0.003124 5.70555 2.32955 18.97270 -0.003479 -0.021534 0.011041 1.48419 7.23552 12.69396 0.040634 -0.002629 0.003124 1.10613 0.61120 16.56194 -0.001526 0.003017 0.004306 5.40897 8.78378 14.20521 0.021511 -0.003788 0.024395 4.71137 5.56150 16.56194 -0.001526 0.003017 0.004306 1.80374 3.83348 14.20521 0.021511 -0.003788 0.024395 1.83799 5.22454 16.62836 -0.002618 -0.022117 -0.001706 4.86676 4.59666 13.88815 0.031100 0.009397 -0.017830 5.44323 0.27425 16.62836 -0.002618 -0.022117 -0.001706 1.26152 9.54696 13.88815 0.031100 0.009397 -0.017830 0.51953 7.70937 15.87176 -0.023614 0.003116 0.007510 6.70527 1.90016 14.61788 -0.005374 -0.000701 -0.019626 4.12477 2.75907 15.87176 -0.023614 0.003116 0.007510 3.10004 6.85045 14.61788 -0.005374 -0.000701 -0.019626 1.29325 0.58147 20.65163 0.007189 -0.019849 0.000424 1.28323 7.88464 22.00644 -0.005932 0.001731 -0.009180 4.89848 5.53176 20.65163 0.007189 -0.019849 0.000424 4.88846 2.93434 22.00644 -0.005932 0.001731 -0.009180 1.80546 5.50790 20.78953 -0.007545 -0.011774 -0.005558 1.85449 2.91715 21.98217 0.010541 -0.003384 0.002871 5.41069 0.55761 20.78953 -0.007545 -0.011774 -0.005558 5.45972 7.86744 21.98217 0.010541 -0.003384 0.002871 3.46927 5.10581 23.15628 -0.013276 0.015687 -0.000995 3.31687 3.34785 19.41212 0.010881 0.011334 0.011696 7.07451 0.15551 23.15628 -0.013276 0.015687 -0.000995 6.92210 8.29814 19.41212 0.010881 0.011334 0.011696 0.91508 1.34750 17.16962 0.008846 -0.008008 0.000849 5.73769 8.25110 13.36955 0.003976 -0.001126 -0.013361 4.52031 6.29779 17.16962 0.008846 -0.008008 0.000849 2.13245 3.30081 13.36955 0.003976 -0.001126 -0.013361 1.82823 0.09696 16.97037 0.005314 -0.004711 -0.002534 4.71572 9.42954 13.91201 -0.011216 0.026354 -0.008290 5.43346 5.04725 16.97037 0.005314 -0.004711 -0.002534 1.11048 4.47924 13.91201 -0.011216 0.026354 -0.008290 1.10387 4.63424 16.37653 0.020823 0.009446 -0.015375 5.71662 5.12540 13.91731 0.019273 0.015949 0.007887 4.70910 9.58453 16.37653 0.020823 0.009446 -0.015375 2.11139 0.17511 13.91731 0.019273 0.015949 0.007887 1.44965 6.12930 16.50992 0.004542 -0.018103 -0.000770 4.96175 3.84082 13.23726 -0.003648 -0.026579 -0.012074 5.05489 1.17901 16.50992 0.004542 -0.018103 -0.000770 1.35652 8.79112 13.23726 -0.003648 -0.026579 -0.012074 1.39246 7.91744 15.46376 0.013631 -0.008944 -0.000728 6.10027 2.00758 13.77971 0.001161 -0.000618 0.016705 4.99770 2.96714 15.46376 0.013631 -0.008944 -0.000728 2.49503 6.95787 13.77971 0.001161 -0.000618 0.016705 0.15802 7.03057 15.16289 0.010166 0.002721 0.015139 0.32907 2.37788 14.41039 -0.002081 0.003131 0.004973 3.76326 2.08027 15.16289 0.010166 0.002721 0.015139 3.93430 7.32818 14.41039 -0.002081 0.003131 0.004973 1.13908 1.17972 19.85889 -0.014325 -0.003233 -0.009007 1.25863 6.94656 21.67418 -0.001562 0.014095 0.006957 4.74432 6.13001 19.85889 -0.014325 -0.003233 -0.009007 4.86387 1.99626 21.67418 -0.001562 0.014095 0.006957 2.12236 0.06386 20.45654 -0.023245 0.000014 -0.000403 2.12431 8.20699 21.57655 0.000511 -0.006396 0.000624 5.72759 5.01415 20.45654 -0.023245 0.000014 -0.000403 5.72954 3.25670 21.57655 0.000511 -0.006396 0.000624 0.99516 4.96716 20.56516 -0.017382 -0.003143 -0.014243 1.01394 3.20315 21.53285 0.002987 0.014648 0.024322 4.60040 0.01687 20.56516 -0.017382 -0.003143 -0.014243 4.61918 8.15344 21.53285 0.002987 0.014648 0.024322 1.97224 6.10820 19.97834 -0.010861 0.002188 -0.009145 1.87065 1.96128 21.72514 -0.011266 0.005294 -0.013921 5.57747 1.15790 19.97834 -0.010861 0.002188 -0.009145 5.47588 6.91157 21.72514 -0.011266 0.005294 -0.013921 2.71120 5.64900 23.43254 0.013704 0.007715 0.004276 2.49032 3.13615 18.91666 -0.015375 0.004301 -0.014417 6.31644 0.69870 23.43254 0.013704 0.007715 0.004276 6.09555 8.08644 18.91666 -0.015375 0.004301 -0.014417 0.01649 -0.49650 23.86169 -0.012578 -0.004109 0.008974 0.49683 7.95928 18.91889 0.005925 0.012050 -0.000343 3.62173 4.45380 23.86169 -0.012578 -0.004109 0.008974 4.10207 3.00899 18.91889 0.005925 0.012050 -0.000343 ----------------------------------------------------------------------------------- total drift: 0.009405 0.014081 0.009723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7598654149 eV energy without entropy= -504.7598654032 energy(sigma->0) = -504.75986541 d Force = 0.3616095E-03[ 0.676E-04, 0.656E-03] d Energy = 0.4360655E-03-0.745E-04 d Force =-0.1408866E+01[-0.141E+01,-0.141E+01] d Ewald =-0.1408866E+01-0.226E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8124141E-03 (-0.7049276E-02) number of electron 319.9999998 magnetization augmentation part 24.2947494 magnetization free energy = -0.499445830520E+03 energy without entropy= -0.499445830509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1401257E-03 (-0.1594807E-03) number of electron 319.9999998 magnetization augmentation part 24.2943755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 1.0818 free energy = -0.499445970646E+03 energy without entropy= -0.499445970634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1223237E-04 (-0.3184337E-05) number of electron 319.9999998 magnetization augmentation part 24.2945081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 1.0389 1.8548 free energy = -0.499445958414E+03 energy without entropy= -0.499445958401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1008590E-05 (-0.2168064E-05) number of electron 319.9999998 magnetization augmentation part 24.2945081 magnetization free energy = -0.499445957405E+03 energy without entropy= -0.499445957392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6382 2 -41.6382 3 -44.6125 4 -44.6125 5-100.0924 6 -96.0057 7-100.0924 8 -96.0057 9 -79.8634 10 -75.6615 11 -79.8634 12 -75.6615 13 -80.1948 14 -75.2827 15 -80.1948 16 -75.2827 17 -79.4258 18 -76.1491 19 -79.4258 20 -76.1491 21 -79.7690 22 -75.9106 23 -79.7690 24 -75.9106 25 -78.5496 26 -77.0772 27 -78.5496 28 -77.0772 29 -78.3599 30 -76.6774 31 -78.3599 32 -76.6774 33 -77.5149 34 -77.2578 35 -77.5149 36 -77.2578 37 -80.7542 38 -80.7642 39 -80.7542 40 -80.7642 41 -80.7283 42 -80.5555 43 -80.7283 44 -80.5555 45 -81.6638 46 -79.9010 47 -81.6638 48 -79.9010 49 -42.4784 50 -39.3722 51 -42.4784 52 -39.3722 53 -42.3452 54 -40.5067 55 -42.3452 56 -40.5067 57 -42.2814 58 -39.8633 59 -42.2814 60 -39.8633 61 -41.7329 62 -39.7754 63 -41.7329 64 -39.7754 65 -41.3423 66 -39.7087 67 -41.3423 68 -39.7087 69 -39.9651 70 -40.9687 71 -39.9651 72 -40.9687 73 -43.7861 74 -44.1937 75 -43.7861 76 -44.1937 77 -44.1131 78 -44.1688 79 -44.1131 80 -44.1688 81 -44.0594 82 -44.0592 83 -44.0594 84 -44.0592 85 -43.4569 86 -44.0729 87 -43.4569 88 -44.0729 89 -45.5261 90 -43.2830 91 -45.5261 92 -43.2830 93 -45.4811 94 -43.2497 95 -45.4811 96 -43.2497 E-fermi : -1.7139 XC(G=0): -4.2384 alpha+bet : -3.1374 Fermi energy: -1.7139114810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5394 2.00000 2 -28.5216 2.00000 3 -26.3716 2.00000 4 -26.3621 2.00000 5 -25.7367 2.00000 6 -25.6471 2.00000 7 -25.5272 2.00000 8 -25.4496 2.00000 9 -25.4270 2.00000 10 -25.2027 2.00000 11 -25.0722 2.00000 12 -25.0270 2.00000 13 -24.6325 2.00000 14 -24.6233 2.00000 15 -24.4148 2.00000 16 -24.3993 2.00000 17 -24.3926 2.00000 18 -24.3786 2.00000 19 -24.3298 2.00000 20 -24.3216 2.00000 21 -24.1588 2.00000 22 -24.0547 2.00000 23 -23.3078 2.00000 24 -23.2859 2.00000 25 -23.0891 2.00000 26 -23.0887 2.00000 27 -22.1321 2.00000 28 -22.1308 2.00000 29 -21.8059 2.00000 30 -21.7977 2.00000 31 -21.6071 2.00000 32 -21.5265 2.00000 33 -21.3286 2.00000 34 -21.2181 2.00000 35 -20.3505 2.00000 36 -20.2931 2.00000 37 -20.2610 2.00000 38 -20.2293 2.00000 39 -20.0841 2.00000 40 -20.0108 2.00000 41 -14.8546 2.00000 42 -14.4608 2.00000 43 -14.2299 2.00000 44 -14.2065 2.00000 45 -13.8717 2.00000 46 -13.7416 2.00000 47 -13.4841 2.00000 48 -13.1440 2.00000 49 -12.9816 2.00000 50 -12.8758 2.00000 51 -12.8616 2.00000 52 -12.8215 2.00000 53 -12.6031 2.00000 54 -12.5836 2.00000 55 -12.0803 2.00000 56 -11.8533 2.00000 57 -11.7737 2.00000 58 -11.6266 2.00000 59 -11.5731 2.00000 60 -11.3428 2.00000 61 -11.3061 2.00000 62 -11.2313 2.00000 63 -10.9951 2.00000 64 -10.8071 2.00000 65 -10.7936 2.00000 66 -10.7483 2.00000 67 -10.6736 2.00000 68 -10.6684 2.00000 69 -10.5997 2.00000 70 -10.4776 2.00000 71 -10.4286 2.00000 72 -10.2372 2.00000 73 -10.1655 2.00000 74 -10.0538 2.00000 75 -10.0314 2.00000 76 -10.0244 2.00000 77 -9.9621 2.00000 78 -9.7647 2.00000 79 -9.7621 2.00000 80 -9.7583 2.00000 81 -9.7248 2.00000 82 -9.6119 2.00000 83 -9.6083 2.00000 84 -9.4791 2.00000 85 -9.1661 2.00000 86 -8.8853 2.00000 87 -8.7120 2.00000 88 -8.7069 2.00000 89 -8.5160 2.00000 90 -8.4968 2.00000 91 -8.4913 2.00000 92 -8.3669 2.00000 93 -8.3584 2.00000 94 -8.3382 2.00000 95 -8.2124 2.00000 96 -8.1356 2.00000 97 -8.0902 2.00000 98 -8.0452 2.00000 99 -7.9832 2.00000 100 -7.9781 2.00000 101 -7.9151 2.00000 102 -7.9136 2.00000 103 -7.8986 2.00000 104 -7.8447 2.00000 105 -7.8311 2.00000 106 -7.7821 2.00000 107 -7.7583 2.00000 108 -7.7426 2.00000 109 -7.7315 2.00000 110 -7.5251 2.00000 111 -7.4947 2.00000 112 -7.4490 2.00000 113 -7.4458 2.00000 114 -7.3006 2.00000 115 -7.1090 2.00000 116 -6.9190 2.00000 117 -6.8033 2.00000 118 -6.7571 2.00000 119 -6.7506 2.00000 120 -6.7129 2.00000 121 -6.7089 2.00000 122 -6.6872 2.00000 123 -6.4667 2.00000 124 -6.4661 2.00000 125 -6.3404 2.00000 126 -6.3172 2.00000 127 -6.2414 2.00000 128 -6.2378 2.00000 129 -6.1911 2.00000 130 -6.0394 2.00000 131 -6.0362 2.00000 132 -5.9853 2.00000 133 -5.3825 2.00000 134 -5.2909 2.00000 135 -5.2898 2.00000 136 -5.1855 2.00000 137 -4.9933 2.00000 138 -4.9316 2.00000 139 -4.8131 2.00000 140 -4.7406 2.00000 141 -4.4825 2.00000 142 -4.4737 2.00000 143 -4.4013 2.00000 144 -4.2597 2.00000 145 -4.2515 2.00000 146 -4.1291 2.00000 147 -3.9106 2.00000 148 -3.8844 2.00000 149 -3.7957 2.00000 150 -3.7735 2.00000 151 -3.6805 2.00000 152 -3.6573 2.00000 153 -3.5725 2.00000 154 -3.4311 2.00000 155 -2.4316 2.00000 156 -2.3717 2.00000 157 -2.2278 2.00000 158 -2.1251 2.00000 159 -1.9260 2.00000 160 -1.9020 2.00000 161 -1.5301 0.00000 162 -0.3313 0.00000 163 -0.0206 0.00000 164 0.3479 0.00000 165 1.0519 0.00000 166 1.2281 0.00000 167 1.4638 0.00000 168 1.8335 0.00000 169 1.9262 0.00000 170 1.9674 0.00000 171 1.9800 0.00000 172 2.1955 0.00000 173 2.4435 0.00000 174 2.5116 0.00000 175 2.6821 0.00000 176 2.7471 0.00000 177 2.8287 0.00000 178 2.9500 0.00000 179 2.9571 0.00000 180 2.9844 0.00000 181 2.9999 0.00000 182 3.1537 0.00000 183 3.1654 0.00000 184 3.2536 0.00000 185 3.3267 0.00000 186 3.4904 0.00000 187 3.5661 0.00000 188 3.7299 0.00000 189 3.7447 0.00000 190 3.7579 0.00000 191 3.8014 0.00000 192 3.9263 0.00000 193 4.1186 0.00000 194 4.1206 0.00000 195 4.1539 0.00000 196 4.2120 0.00000 197 4.3026 0.00000 198 4.4575 0.00000 199 4.4906 0.00000 200 4.6236 0.00000 201 4.7086 0.00000 202 4.8783 0.00000 203 4.9536 0.00000 204 5.0061 0.00000 205 5.1948 0.00000 206 5.2222 0.00000 207 5.2727 0.00000 208 5.2955 0.00000 209 5.3278 0.00000 210 5.3435 0.00000 211 5.4513 0.00000 212 5.4853 0.00000 213 5.5479 0.00000 214 5.5858 0.00000 215 5.6444 0.00000 216 5.6656 0.00000 217 5.7253 0.00000 218 5.7850 0.00000 219 5.7935 0.00000 220 5.8768 0.00000 221 5.8961 0.00000 222 5.9461 0.00000 223 5.9666 0.00000 224 6.0634 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5328 2.00000 2 -28.5238 2.00000 3 -26.3688 2.00000 4 -26.3640 2.00000 5 -25.7188 2.00000 6 -25.6755 2.00000 7 -25.5056 2.00000 8 -25.4682 2.00000 9 -25.3822 2.00000 10 -25.2701 2.00000 11 -25.0658 2.00000 12 -25.0440 2.00000 13 -24.6896 2.00000 14 -24.6764 2.00000 15 -24.4436 2.00000 16 -24.4300 2.00000 17 -24.4084 2.00000 18 -24.3973 2.00000 19 -24.2208 2.00000 20 -24.1858 2.00000 21 -24.1371 2.00000 22 -24.0570 2.00000 23 -23.3030 2.00000 24 -23.2920 2.00000 25 -23.0895 2.00000 26 -23.0893 2.00000 27 -22.1284 2.00000 28 -22.1273 2.00000 29 -21.8363 2.00000 30 -21.8356 2.00000 31 -21.5624 2.00000 32 -21.5214 2.00000 33 -21.2907 2.00000 34 -21.2391 2.00000 35 -20.3317 2.00000 36 -20.2984 2.00000 37 -20.2667 2.00000 38 -20.2552 2.00000 39 -20.0598 2.00000 40 -20.0234 2.00000 41 -14.8343 2.00000 42 -14.6610 2.00000 43 -14.2247 2.00000 44 -14.2124 2.00000 45 -13.8763 2.00000 46 -13.7950 2.00000 47 -13.3398 2.00000 48 -13.2959 2.00000 49 -13.1076 2.00000 50 -13.0318 2.00000 51 -12.7948 2.00000 52 -12.7649 2.00000 53 -12.5790 2.00000 54 -12.5180 2.00000 55 -11.9874 2.00000 56 -11.9266 2.00000 57 -11.5923 2.00000 58 -11.5138 2.00000 59 -11.4886 2.00000 60 -11.2913 2.00000 61 -11.2531 2.00000 62 -11.2316 2.00000 63 -10.9583 2.00000 64 -10.8298 2.00000 65 -10.8094 2.00000 66 -10.7555 2.00000 67 -10.7002 2.00000 68 -10.6407 2.00000 69 -10.5919 2.00000 70 -10.5013 2.00000 71 -10.3040 2.00000 72 -10.2290 2.00000 73 -10.1146 2.00000 74 -10.0704 2.00000 75 -10.0390 2.00000 76 -9.9872 2.00000 77 -9.9723 2.00000 78 -9.9519 2.00000 79 -9.7585 2.00000 80 -9.7432 2.00000 81 -9.6959 2.00000 82 -9.5911 2.00000 83 -9.5568 2.00000 84 -9.4564 2.00000 85 -9.1104 2.00000 86 -8.8813 2.00000 87 -8.8102 2.00000 88 -8.7257 2.00000 89 -8.5762 2.00000 90 -8.5506 2.00000 91 -8.4039 2.00000 92 -8.3781 2.00000 93 -8.3282 2.00000 94 -8.2875 2.00000 95 -8.2151 2.00000 96 -8.1266 2.00000 97 -8.0792 2.00000 98 -8.0760 2.00000 99 -8.0471 2.00000 100 -8.0393 2.00000 101 -8.0175 2.00000 102 -7.9823 2.00000 103 -7.9396 2.00000 104 -7.8326 2.00000 105 -7.8179 2.00000 106 -7.7680 2.00000 107 -7.7205 2.00000 108 -7.7147 2.00000 109 -7.6648 2.00000 110 -7.5075 2.00000 111 -7.4879 2.00000 112 -7.4741 2.00000 113 -7.4358 2.00000 114 -7.4306 2.00000 115 -7.0581 2.00000 116 -7.0188 2.00000 117 -6.8239 2.00000 118 -6.8061 2.00000 119 -6.7338 2.00000 120 -6.7172 2.00000 121 -6.6592 2.00000 122 -6.6083 2.00000 123 -6.4137 2.00000 124 -6.3971 2.00000 125 -6.3428 2.00000 126 -6.3421 2.00000 127 -6.2754 2.00000 128 -6.2162 2.00000 129 -6.1923 2.00000 130 -6.1604 2.00000 131 -6.1006 2.00000 132 -6.0774 2.00000 133 -5.3667 2.00000 134 -5.3268 2.00000 135 -5.2858 2.00000 136 -5.2012 2.00000 137 -4.9710 2.00000 138 -4.9345 2.00000 139 -4.7983 2.00000 140 -4.7677 2.00000 141 -4.4865 2.00000 142 -4.4746 2.00000 143 -4.3467 2.00000 144 -4.2910 2.00000 145 -4.2554 2.00000 146 -4.2057 2.00000 147 -3.9265 2.00000 148 -3.9184 2.00000 149 -3.7604 2.00000 150 -3.7512 2.00000 151 -3.6805 2.00000 152 -3.6802 2.00000 153 -3.5261 2.00000 154 -3.4563 2.00000 155 -2.4025 2.00000 156 -2.3744 2.00000 157 -2.1986 2.00000 158 -2.1478 2.00000 159 -1.9271 2.00000 160 -1.9159 2.00000 161 -1.1805 0.00000 162 -0.4614 0.00000 163 0.3228 0.00000 164 0.3734 0.00000 165 0.7761 0.00000 166 1.1178 0.00000 167 1.5425 0.00000 168 1.5738 0.00000 169 1.7442 0.00000 170 1.8529 0.00000 171 2.1711 0.00000 172 2.3325 0.00000 173 2.4371 0.00000 174 2.4678 0.00000 175 2.5891 0.00000 176 2.7089 0.00000 177 2.7552 0.00000 178 2.9067 0.00000 179 3.0358 0.00000 180 3.0768 0.00000 181 3.1393 0.00000 182 3.1454 0.00000 183 3.2698 0.00000 184 3.3400 0.00000 185 3.3623 0.00000 186 3.4794 0.00000 187 3.5082 0.00000 188 3.7085 0.00000 189 3.7317 0.00000 190 3.8361 0.00000 191 3.8822 0.00000 192 4.0504 0.00000 193 4.1447 0.00000 194 4.1988 0.00000 195 4.2577 0.00000 196 4.3616 0.00000 197 4.4869 0.00000 198 4.5193 0.00000 199 4.5984 0.00000 200 4.6333 0.00000 201 4.7862 0.00000 202 4.8053 0.00000 203 4.8842 0.00000 204 4.9581 0.00000 205 4.9855 0.00000 206 5.1164 0.00000 207 5.1522 0.00000 208 5.1930 0.00000 209 5.3059 0.00000 210 5.4151 0.00000 211 5.4218 0.00000 212 5.5130 0.00000 213 5.5172 0.00000 214 5.5345 0.00000 215 5.6410 0.00000 216 5.6561 0.00000 217 5.7551 0.00000 218 5.7852 0.00000 219 5.8123 0.00000 220 5.8420 0.00000 221 5.9230 0.00000 222 5.9254 0.00000 223 6.0159 0.00000 224 6.0245 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5306 2.00000 2 -28.5306 2.00000 3 -26.3668 2.00000 4 -26.3668 2.00000 5 -25.6863 2.00000 6 -25.6863 2.00000 7 -25.5463 2.00000 8 -25.5463 2.00000 9 -25.2314 2.00000 10 -25.2314 2.00000 11 -25.0862 2.00000 12 -25.0862 2.00000 13 -24.6260 2.00000 14 -24.6260 2.00000 15 -24.4038 2.00000 16 -24.4038 2.00000 17 -24.3885 2.00000 18 -24.3885 2.00000 19 -24.3269 2.00000 20 -24.3269 2.00000 21 -24.1020 2.00000 22 -24.1020 2.00000 23 -23.2972 2.00000 24 -23.2972 2.00000 25 -23.0891 2.00000 26 -23.0891 2.00000 27 -22.1315 2.00000 28 -22.1315 2.00000 29 -21.8033 2.00000 30 -21.8033 2.00000 31 -21.5642 2.00000 32 -21.5642 2.00000 33 -21.2775 2.00000 34 -21.2775 2.00000 35 -20.3181 2.00000 36 -20.3181 2.00000 37 -20.2443 2.00000 38 -20.2443 2.00000 39 -20.0486 2.00000 40 -20.0486 2.00000 41 -14.7093 2.00000 42 -14.7093 2.00000 43 -14.2191 2.00000 44 -14.2191 2.00000 45 -13.6383 2.00000 46 -13.6383 2.00000 47 -13.4419 2.00000 48 -13.4419 2.00000 49 -12.9261 2.00000 50 -12.9261 2.00000 51 -12.8521 2.00000 52 -12.8521 2.00000 53 -12.6309 2.00000 54 -12.6309 2.00000 55 -11.9212 2.00000 56 -11.9212 2.00000 57 -11.6347 2.00000 58 -11.6347 2.00000 59 -11.4901 2.00000 60 -11.4901 2.00000 61 -11.2894 2.00000 62 -11.2894 2.00000 63 -10.8842 2.00000 64 -10.8842 2.00000 65 -10.7625 2.00000 66 -10.7625 2.00000 67 -10.7260 2.00000 68 -10.7260 2.00000 69 -10.5924 2.00000 70 -10.5924 2.00000 71 -10.2973 2.00000 72 -10.2973 2.00000 73 -10.0912 2.00000 74 -10.0912 2.00000 75 -10.0093 2.00000 76 -10.0093 2.00000 77 -9.8497 2.00000 78 -9.8497 2.00000 79 -9.7309 2.00000 80 -9.7309 2.00000 81 -9.6924 2.00000 82 -9.6924 2.00000 83 -9.5731 2.00000 84 -9.5731 2.00000 85 -8.9800 2.00000 86 -8.9800 2.00000 87 -8.7095 2.00000 88 -8.7095 2.00000 89 -8.5204 2.00000 90 -8.5204 2.00000 91 -8.4541 2.00000 92 -8.4541 2.00000 93 -8.3423 2.00000 94 -8.3423 2.00000 95 -8.1592 2.00000 96 -8.1592 2.00000 97 -8.0650 2.00000 98 -8.0650 2.00000 99 -8.0323 2.00000 100 -8.0323 2.00000 101 -7.9429 2.00000 102 -7.9429 2.00000 103 -7.8581 2.00000 104 -7.8581 2.00000 105 -7.7646 2.00000 106 -7.7646 2.00000 107 -7.7388 2.00000 108 -7.7388 2.00000 109 -7.5459 2.00000 110 -7.5459 2.00000 111 -7.4792 2.00000 112 -7.4792 2.00000 113 -7.4248 2.00000 114 -7.4248 2.00000 115 -7.0640 2.00000 116 -7.0640 2.00000 117 -6.8574 2.00000 118 -6.8574 2.00000 119 -6.7176 2.00000 120 -6.7176 2.00000 121 -6.6672 2.00000 122 -6.6672 2.00000 123 -6.4183 2.00000 124 -6.4183 2.00000 125 -6.3152 2.00000 126 -6.3152 2.00000 127 -6.2192 2.00000 128 -6.2192 2.00000 129 -6.1457 2.00000 130 -6.1457 2.00000 131 -6.0184 2.00000 132 -6.0184 2.00000 133 -5.3134 2.00000 134 -5.3134 2.00000 135 -5.2266 2.00000 136 -5.2266 2.00000 137 -4.9783 2.00000 138 -4.9783 2.00000 139 -4.7730 2.00000 140 -4.7730 2.00000 141 -4.4652 2.00000 142 -4.4652 2.00000 143 -4.3047 2.00000 144 -4.3047 2.00000 145 -4.2384 2.00000 146 -4.2384 2.00000 147 -3.9155 2.00000 148 -3.9155 2.00000 149 -3.7543 2.00000 150 -3.7543 2.00000 151 -3.6975 2.00000 152 -3.6975 2.00000 153 -3.4939 2.00000 154 -3.4939 2.00000 155 -2.3934 2.00000 156 -2.3934 2.00000 157 -2.1758 2.00000 158 -2.1758 2.00000 159 -1.9200 2.00000 160 -1.9200 2.00000 161 -1.1112 0.00000 162 -1.1112 0.00000 163 0.3952 0.00000 164 0.3952 0.00000 165 1.2172 0.00000 166 1.2172 0.00000 167 1.5715 0.00000 168 1.5715 0.00000 169 1.8660 0.00000 170 1.8660 0.00000 171 2.1209 0.00000 172 2.1209 0.00000 173 2.4372 0.00000 174 2.4372 0.00000 175 2.6334 0.00000 176 2.6334 0.00000 177 2.8901 0.00000 178 2.8901 0.00000 179 3.0214 0.00000 180 3.0214 0.00000 181 3.0959 0.00000 182 3.0959 0.00000 183 3.2296 0.00000 184 3.2296 0.00000 185 3.3776 0.00000 186 3.3776 0.00000 187 3.5796 0.00000 188 3.5796 0.00000 189 3.7500 0.00000 190 3.7500 0.00000 191 3.9322 0.00000 192 3.9322 0.00000 193 4.2753 0.00000 194 4.2753 0.00000 195 4.4103 0.00000 196 4.4103 0.00000 197 4.4971 0.00000 198 4.4971 0.00000 199 4.5948 0.00000 200 4.5948 0.00000 201 4.7583 0.00000 202 4.7583 0.00000 203 4.9616 0.00000 204 4.9616 0.00000 205 4.9963 0.00000 206 4.9963 0.00000 207 5.1594 0.00000 208 5.1594 0.00000 209 5.1721 0.00000 210 5.1721 0.00000 211 5.4095 0.00000 212 5.4095 0.00000 213 5.5430 0.00000 214 5.5430 0.00000 215 5.5960 0.00000 216 5.5960 0.00000 217 5.6733 0.00000 218 5.6733 0.00000 219 5.8022 0.00000 220 5.8022 0.00000 221 5.8986 0.00000 222 5.8986 0.00000 223 5.9339 0.00000 224 5.9339 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5284 2.00000 2 -28.5281 2.00000 3 -26.3677 2.00000 4 -26.3650 2.00000 5 -25.6806 2.00000 6 -25.6700 2.00000 7 -25.5686 2.00000 8 -25.5610 2.00000 9 -25.2305 2.00000 10 -25.2067 2.00000 11 -25.1130 2.00000 12 -25.0946 2.00000 13 -24.6926 2.00000 14 -24.6911 2.00000 15 -24.4400 2.00000 16 -24.4291 2.00000 17 -24.4032 2.00000 18 -24.4024 2.00000 19 -24.2078 2.00000 20 -24.2051 2.00000 21 -24.0901 2.00000 22 -24.0897 2.00000 23 -23.3041 2.00000 24 -23.2906 2.00000 25 -23.0908 2.00000 26 -23.0887 2.00000 27 -22.1299 2.00000 28 -22.1260 2.00000 29 -21.8450 2.00000 30 -21.8326 2.00000 31 -21.5481 2.00000 32 -21.5206 2.00000 33 -21.2947 2.00000 34 -21.2443 2.00000 35 -20.3319 2.00000 36 -20.3018 2.00000 37 -20.2598 2.00000 38 -20.2589 2.00000 39 -20.0643 2.00000 40 -20.0182 2.00000 41 -14.7931 2.00000 42 -14.7357 2.00000 43 -14.2289 2.00000 44 -14.2097 2.00000 45 -13.7583 2.00000 46 -13.7307 2.00000 47 -13.4284 2.00000 48 -13.3709 2.00000 49 -13.1045 2.00000 50 -13.0640 2.00000 51 -12.8255 2.00000 52 -12.7475 2.00000 53 -12.5673 2.00000 54 -12.5525 2.00000 55 -11.8635 2.00000 56 -11.7800 2.00000 57 -11.6778 2.00000 58 -11.6498 2.00000 59 -11.4483 2.00000 60 -11.3262 2.00000 61 -11.3020 2.00000 62 -11.1328 2.00000 63 -10.9675 2.00000 64 -10.8577 2.00000 65 -10.7865 2.00000 66 -10.7779 2.00000 67 -10.7169 2.00000 68 -10.6563 2.00000 69 -10.6201 2.00000 70 -10.4684 2.00000 71 -10.2462 2.00000 72 -10.2431 2.00000 73 -10.0850 2.00000 74 -10.0798 2.00000 75 -10.0324 2.00000 76 -9.9753 2.00000 77 -9.9639 2.00000 78 -9.9425 2.00000 79 -9.7228 2.00000 80 -9.6903 2.00000 81 -9.6877 2.00000 82 -9.6665 2.00000 83 -9.5571 2.00000 84 -9.5297 2.00000 85 -9.0535 2.00000 86 -9.0049 2.00000 87 -8.7707 2.00000 88 -8.7486 2.00000 89 -8.6210 2.00000 90 -8.5547 2.00000 91 -8.4070 2.00000 92 -8.3889 2.00000 93 -8.3054 2.00000 94 -8.2888 2.00000 95 -8.1809 2.00000 96 -8.1649 2.00000 97 -8.1229 2.00000 98 -8.0954 2.00000 99 -8.0323 2.00000 100 -8.0211 2.00000 101 -7.9817 2.00000 102 -7.9751 2.00000 103 -7.8968 2.00000 104 -7.8563 2.00000 105 -7.7861 2.00000 106 -7.7587 2.00000 107 -7.6734 2.00000 108 -7.6705 2.00000 109 -7.5627 2.00000 110 -7.5582 2.00000 111 -7.5330 2.00000 112 -7.4515 2.00000 113 -7.4324 2.00000 114 -7.3849 2.00000 115 -7.1576 2.00000 116 -7.0203 2.00000 117 -6.9524 2.00000 118 -6.7622 2.00000 119 -6.7372 2.00000 120 -6.6989 2.00000 121 -6.6557 2.00000 122 -6.6493 2.00000 123 -6.4365 2.00000 124 -6.3940 2.00000 125 -6.3637 2.00000 126 -6.2659 2.00000 127 -6.2577 2.00000 128 -6.2301 2.00000 129 -6.1930 2.00000 130 -6.1659 2.00000 131 -6.0901 2.00000 132 -6.0801 2.00000 133 -5.3852 2.00000 134 -5.3080 2.00000 135 -5.2827 2.00000 136 -5.1743 2.00000 137 -4.9870 2.00000 138 -4.9015 2.00000 139 -4.8081 2.00000 140 -4.8043 2.00000 141 -4.5199 2.00000 142 -4.4031 2.00000 143 -4.3623 2.00000 144 -4.3102 2.00000 145 -4.2357 2.00000 146 -4.2121 2.00000 147 -3.9260 2.00000 148 -3.9132 2.00000 149 -3.8117 2.00000 150 -3.7156 2.00000 151 -3.6916 2.00000 152 -3.6908 2.00000 153 -3.5027 2.00000 154 -3.4568 2.00000 155 -2.4100 2.00000 156 -2.3761 2.00000 157 -2.2082 2.00000 158 -2.1326 2.00000 159 -1.9285 2.00000 160 -1.9103 2.00000 161 -0.9167 0.00000 162 -0.7610 0.00000 163 0.1859 0.00000 164 0.3025 0.00000 165 0.8951 0.00000 166 1.0619 0.00000 167 1.5486 0.00000 168 1.6625 0.00000 169 2.0471 0.00000 170 2.0649 0.00000 171 2.0886 0.00000 172 2.2618 0.00000 173 2.4732 0.00000 174 2.5217 0.00000 175 2.6096 0.00000 176 2.6688 0.00000 177 2.8401 0.00000 178 2.8793 0.00000 179 2.9728 0.00000 180 3.1088 0.00000 181 3.1412 0.00000 182 3.1482 0.00000 183 3.2311 0.00000 184 3.2439 0.00000 185 3.3313 0.00000 186 3.3879 0.00000 187 3.6053 0.00000 188 3.6256 0.00000 189 3.6887 0.00000 190 3.7190 0.00000 191 3.8581 0.00000 192 3.8992 0.00000 193 4.1580 0.00000 194 4.1742 0.00000 195 4.3300 0.00000 196 4.3884 0.00000 197 4.4569 0.00000 198 4.4767 0.00000 199 4.6532 0.00000 200 4.6803 0.00000 201 4.7995 0.00000 202 4.8398 0.00000 203 4.8578 0.00000 204 4.9793 0.00000 205 4.9995 0.00000 206 5.0175 0.00000 207 5.0481 0.00000 208 5.2093 0.00000 209 5.2571 0.00000 210 5.3618 0.00000 211 5.3991 0.00000 212 5.4943 0.00000 213 5.5879 0.00000 214 5.6003 0.00000 215 5.6586 0.00000 216 5.6620 0.00000 217 5.6788 0.00000 218 5.7262 0.00000 219 5.7799 0.00000 220 5.8224 0.00000 221 5.8813 0.00000 222 5.8890 0.00000 223 5.9305 0.00000 224 6.0194 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.045 0.015 -0.003 0.005 -0.003 0.007 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.000 -0.005 -0.011 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.011 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289242 Edisp (eV): -5.31453 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.19647 78997.45694-85539.91542 -393.85992 368.22690 319.63259 Hartree 83401.96640 83726.13548-77772.46599 -202.23927 186.95706 186.93639 E(xc) -1470.65748 -1470.20108 -1473.88551 -0.92544 0.91856 0.88455 Local ************************158945.69708 561.02934 -522.56890 -480.58957 n-local -842.96659 -835.68999 -856.94345 -3.12526 0.71252 1.03763 augment 206.84600 209.08020 220.06647 2.23154 -2.11076 -1.58867 Kinetic 6063.96257 6083.23360 6267.48764 37.14893 -31.80953 -27.45699 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70157 -6.43331 -5.82222 0.05307 -0.16772 0.02320 ------------------------------------------------------------------------------------- Total 3.42877 1.21215 -3.04275 0.31300 0.15815 -1.12086 in kB 2.95973 1.04633 -2.62651 0.27018 0.13651 -0.96753 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.386E+01 0.248E+01 0.145E+03 -.331E+01 -.190E+01 -.146E+03 -.565E+00 -.610E+00 0.154E+01 -.112E-03 0.270E-04 0.602E-03 0.386E+01 0.248E+01 0.145E+03 -.331E+01 -.190E+01 -.146E+03 -.565E+00 -.610E+00 0.154E+01 -.112E-03 0.270E-04 0.602E-03 -.318E+00 0.654E+00 -.278E+03 0.631E-01 -.126E+01 0.277E+03 0.247E+00 0.615E+00 0.105E+01 0.426E-03 -.292E-04 0.458E-03 -.318E+00 0.654E+00 -.278E+03 0.631E-01 -.126E+01 0.277E+03 0.247E+00 0.615E+00 0.105E+01 0.426E-03 -.292E-04 0.458E-03 -.104E+02 -.789E+01 -.288E+03 0.898E+01 0.935E+01 0.282E+03 0.145E+01 -.147E+01 0.589E+01 -.140E-03 0.376E-03 -.376E-02 0.459E+01 0.391E+01 0.991E+03 -.580E+01 -.670E+01 -.997E+03 0.121E+01 0.280E+01 0.606E+01 0.575E-03 -.104E-02 0.276E-02 -.104E+02 -.789E+01 -.288E+03 0.898E+01 0.935E+01 0.282E+03 0.145E+01 -.147E+01 0.589E+01 -.140E-03 0.376E-03 -.376E-02 0.459E+01 0.391E+01 0.991E+03 -.580E+01 -.670E+01 -.997E+03 0.121E+01 0.280E+01 0.606E+01 0.575E-03 -.104E-02 0.276E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.354E+02 0.221E+02 0.103E+02 -.143E-02 0.119E-02 -.222E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 0.369E-03 -.149E-02 0.213E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.354E+02 0.221E+02 0.103E+02 -.143E-02 0.119E-02 -.222E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.253E+02 0.188E+02 0.369E-03 -.149E-02 0.213E-02 -.164E+02 -.903E+02 -.856E+03 0.184E+02 0.101E+03 0.886E+03 -.200E+01 -.109E+02 -.304E+02 0.141E-04 -.206E-03 -.195E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.422E+02 0.328E+02 -.221E-03 0.242E-02 0.461E-02 -.164E+02 -.903E+02 -.856E+03 0.184E+02 0.101E+03 0.886E+03 -.200E+01 -.109E+02 -.304E+02 0.141E-04 -.206E-03 -.195E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.422E+02 0.328E+02 -.221E-03 0.242E-02 0.461E-02 0.970E+01 -.202E+03 0.357E+02 -.126E+02 0.243E+03 -.665E+02 0.297E+01 -.408E+02 0.308E+02 -.275E-03 -.183E-03 -.184E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.129E-03 -.817E-04 0.767E-03 0.970E+01 -.202E+03 0.357E+02 -.126E+02 0.243E+03 -.665E+02 0.297E+01 -.408E+02 0.308E+02 -.275E-03 -.183E-03 -.184E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.294E+02 0.129E-03 -.817E-04 0.767E-03 0.174E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.769E+01 -.109E-03 -.165E-03 -.170E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.202E+02 0.720E+01 0.176E-03 -.104E-02 0.256E-02 0.174E+03 0.145E+03 -.240E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.769E+01 -.109E-03 -.165E-03 -.170E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.202E+02 0.720E+01 0.176E-03 -.104E-02 0.256E-02 -.571E+01 -.146E+02 0.195E+03 -.932E+01 0.862E+01 -.230E+03 0.150E+02 0.598E+01 0.351E+02 0.799E-03 -.789E-03 0.385E-03 0.155E+02 0.275E+02 0.591E+03 -.623E+01 -.388E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.732E-03 0.115E-03 0.209E-02 -.571E+01 -.146E+02 0.195E+03 -.932E+01 0.862E+01 -.230E+03 0.150E+02 0.598E+01 0.351E+02 0.799E-03 -.789E-03 0.385E-03 0.155E+02 0.275E+02 0.591E+03 -.623E+01 -.388E+02 -.564E+03 -.925E+01 0.112E+02 -.267E+02 -.732E-03 0.115E-03 0.209E-02 -.391E+02 0.415E+02 0.950E+02 0.756E+02 -.495E+02 -.773E+02 -.365E+02 0.799E+01 -.177E+02 0.177E-03 -.137E-02 -.103E-03 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.615E+02 -.718E+03 0.227E+02 -.682E+01 -.120E+02 0.570E-03 0.222E-03 0.225E-02 -.391E+02 0.415E+02 0.950E+02 0.756E+02 -.495E+02 -.773E+02 -.365E+02 0.799E+01 -.177E+02 0.177E-03 -.137E-02 -.103E-03 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.615E+02 -.718E+03 0.227E+02 -.682E+01 -.120E+02 0.570E-03 0.222E-03 0.225E-02 0.558E+02 -.309E+02 0.168E+03 -.760E+02 0.391E+02 -.137E+03 0.201E+02 -.814E+01 -.316E+02 -.429E-03 0.502E-03 0.996E-03 -.567E+02 -.897E+01 0.523E+03 0.431E+02 -.375E+01 -.496E+03 0.136E+02 0.127E+02 -.267E+02 -.453E-03 0.216E-03 0.166E-02 0.558E+02 -.309E+02 0.168E+03 -.760E+02 0.391E+02 -.137E+03 0.201E+02 -.814E+01 -.316E+02 -.429E-03 0.502E-03 0.996E-03 -.567E+02 -.897E+01 0.523E+03 0.431E+02 -.375E+01 -.496E+03 0.136E+02 0.127E+02 -.267E+02 -.453E-03 0.216E-03 0.166E-02 0.440E+01 -.727E+01 -.752E+03 -.223E+02 0.837E+01 0.780E+03 0.179E+02 -.110E+01 -.281E+02 -.507E-04 -.911E-03 0.150E-02 0.319E+02 0.777E+01 -.108E+04 -.529E+02 0.842E+01 0.111E+04 0.210E+02 -.162E+02 -.277E+02 -.445E-03 -.994E-04 0.366E-02 0.440E+01 -.727E+01 -.752E+03 -.223E+02 0.837E+01 0.780E+03 0.179E+02 -.110E+01 -.281E+02 -.507E-04 -.911E-03 0.150E-02 0.319E+02 0.777E+01 -.108E+04 -.529E+02 0.842E+01 0.111E+04 0.210E+02 -.162E+02 -.277E+02 -.445E-03 -.994E-04 0.366E-02 0.203E+01 0.205E+01 -.787E+03 0.147E+02 0.503E+00 0.814E+03 -.167E+02 -.255E+01 -.267E+02 -.960E-04 0.299E-03 0.540E-04 -.319E+02 0.898E+01 -.108E+04 0.532E+02 0.948E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.385E-03 -.174E-02 0.279E-02 0.203E+01 0.205E+01 -.787E+03 0.147E+02 0.503E+00 0.814E+03 -.167E+02 -.255E+01 -.267E+02 -.960E-04 0.299E-03 0.540E-04 -.319E+02 0.898E+01 -.108E+04 0.532E+02 0.948E+01 0.110E+04 -.213E+02 -.185E+02 -.268E+02 0.385E-03 -.174E-02 0.279E-02 -.310E+02 -.359E+02 -.110E+04 0.564E+02 0.433E+02 0.107E+04 -.255E+02 -.746E+01 0.331E+02 0.648E-04 0.167E-02 0.465E-02 0.518E+01 -.105E+02 -.395E+03 -.384E+01 0.257E+02 0.420E+03 -.134E+01 -.152E+02 -.246E+02 0.839E-03 0.535E-03 -.145E-02 -.310E+02 -.359E+02 -.110E+04 0.564E+02 0.433E+02 0.107E+04 -.255E+02 -.746E+01 0.331E+02 0.648E-04 0.167E-02 0.465E-02 0.518E+01 -.105E+02 -.395E+03 -.384E+01 0.257E+02 0.420E+03 -.134E+01 -.152E+02 -.246E+02 0.839E-03 0.535E-03 -.145E-02 0.990E+01 -.532E+02 -.242E+02 -.116E+02 0.596E+02 0.293E+02 0.174E+01 -.639E+01 -.506E+01 -.919E-04 0.197E-03 0.389E-05 0.109E+01 0.118E+02 0.173E+03 0.658E+00 -.147E+02 -.178E+03 -.175E+01 0.289E+01 0.453E+01 -.608E-04 -.169E-04 0.380E-03 0.990E+01 -.532E+02 -.242E+02 -.116E+02 0.596E+02 0.293E+02 0.174E+01 -.639E+01 -.506E+01 -.919E-04 0.197E-03 0.389E-05 0.109E+01 0.118E+02 0.173E+03 0.658E+00 -.147E+02 -.178E+03 -.175E+01 0.289E+01 0.453E+01 -.608E-04 -.169E-04 0.380E-03 -.497E+02 0.319E+02 -.505E+01 0.558E+02 -.363E+02 0.837E+01 -.616E+01 0.447E+01 -.330E+01 0.195E-03 -.227E-03 0.568E-04 0.416E+02 -.236E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.502E+01 0.222E+01 -.211E-03 0.191E-03 0.310E-03 -.497E+02 0.319E+02 -.505E+01 0.558E+02 -.363E+02 0.837E+01 -.616E+01 0.447E+01 -.330E+01 0.195E-03 -.227E-03 0.568E-04 0.416E+02 -.236E+02 0.135E+03 -.471E+02 0.286E+02 -.137E+03 0.546E+01 -.502E+01 0.222E+01 -.211E-03 0.191E-03 0.310E-03 0.565E+02 0.523E+02 0.498E+02 -.627E+02 -.575E+02 -.519E+02 0.621E+01 0.519E+01 0.214E+01 0.332E-03 0.256E-03 0.218E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.266E+00 0.255E-03 0.161E-03 0.350E-03 0.565E+02 0.523E+02 0.498E+02 -.627E+02 -.575E+02 -.519E+02 0.621E+01 0.519E+01 0.214E+01 0.332E-03 0.256E-03 0.218E-03 -.352E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.389E+01 -.266E+00 0.255E-03 0.161E-03 0.350E-03 0.249E+02 -.564E+02 0.247E+02 -.278E+02 0.636E+02 -.256E+02 0.292E+01 -.718E+01 0.852E+00 0.437E-04 -.258E-03 -.525E-04 -.863E+01 0.219E+02 0.191E+03 0.923E+01 -.274E+02 -.196E+03 -.587E+00 0.544E+01 0.480E+01 0.102E-03 -.143E-03 0.280E-03 0.249E+02 -.564E+02 0.247E+02 -.278E+02 0.636E+02 -.256E+02 0.292E+01 -.718E+01 0.852E+00 0.437E-04 -.258E-03 -.525E-04 -.863E+01 0.219E+02 0.191E+03 0.923E+01 -.274E+02 -.196E+03 -.587E+00 0.544E+01 0.480E+01 0.102E-03 -.143E-03 0.280E-03 -.670E+02 -.217E+02 0.762E+02 0.741E+02 0.234E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 -.126E-03 -.250E-04 0.303E-03 0.139E+01 -.255E+01 0.163E+03 -.480E+01 0.310E+01 -.168E+03 0.343E+01 -.545E+00 0.474E+01 0.647E-04 -.113E-04 0.515E-03 -.670E+02 -.217E+02 0.762E+02 0.741E+02 0.234E+02 -.795E+02 -.709E+01 -.173E+01 0.328E+01 -.126E-03 -.250E-04 0.303E-03 0.139E+01 -.255E+01 0.163E+03 -.480E+01 0.310E+01 -.168E+03 0.343E+01 -.545E+00 0.474E+01 0.647E-04 -.113E-04 0.515E-03 0.297E+02 0.254E+02 0.822E+02 -.319E+02 -.292E+02 -.859E+02 0.216E+01 0.374E+01 0.380E+01 0.229E-04 0.102E-03 0.356E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.258E-03 -.122E-03 0.370E-03 0.297E+02 0.254E+02 0.822E+02 -.319E+02 -.292E+02 -.859E+02 0.216E+01 0.374E+01 0.380E+01 0.229E-04 0.102E-03 0.356E-03 -.595E+02 -.330E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.686E+01 -.392E+01 0.160E+01 -.258E-03 -.122E-03 0.370E-03 0.297E+01 -.217E+02 -.400E+02 -.415E+01 0.261E+02 0.343E+02 0.118E+01 -.434E+01 0.569E+01 0.343E-04 -.260E-03 -.184E-04 0.153E+02 0.625E+02 -.149E+03 -.155E+02 -.696E+02 0.147E+03 0.249E+00 0.718E+01 0.244E+01 0.322E-04 0.609E-03 0.671E-03 0.297E+01 -.217E+02 -.400E+02 -.415E+01 0.261E+02 0.343E+02 0.118E+01 -.434E+01 0.569E+01 0.343E-04 -.260E-03 -.184E-04 0.153E+02 0.625E+02 -.149E+03 -.155E+02 -.696E+02 0.147E+03 0.249E+00 0.718E+01 0.244E+01 0.322E-04 0.609E-03 0.671E-03 -.494E+02 0.128E+02 -.104E+03 0.557E+02 -.167E+02 0.103E+03 -.625E+01 0.390E+01 0.138E+01 -.428E-03 0.237E-03 0.607E-04 -.517E+02 -.204E+02 -.149E+03 0.581E+02 0.229E+02 0.146E+03 -.634E+01 -.250E+01 0.313E+01 -.639E-03 -.258E-03 0.808E-03 -.494E+02 0.128E+02 -.104E+03 0.557E+02 -.167E+02 0.103E+03 -.625E+01 0.390E+01 0.138E+01 -.428E-03 0.237E-03 0.607E-04 -.517E+02 -.204E+02 -.149E+03 0.581E+02 0.229E+02 0.146E+03 -.634E+01 -.250E+01 0.313E+01 -.639E-03 -.258E-03 0.808E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.216E-04 0.631E-04 -.988E-04 0.512E+02 -.162E+02 -.144E+03 -.576E+02 0.185E+02 0.141E+03 0.642E+01 -.225E+01 0.333E+01 -.118E-03 -.135E-03 0.375E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.216E-04 0.631E-04 -.988E-04 0.512E+02 -.162E+02 -.144E+03 -.576E+02 0.185E+02 0.141E+03 0.642E+01 -.225E+01 0.333E+01 -.118E-03 -.135E-03 0.375E-03 -.357E+01 -.134E+02 -.493E+02 0.465E+01 0.172E+02 0.441E+02 -.112E+01 -.378E+01 0.516E+01 0.461E-04 0.178E-03 -.394E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.745E+02 0.153E+03 -.151E+00 0.758E+01 0.193E+01 -.554E-04 -.368E-03 0.397E-03 -.357E+01 -.134E+02 -.493E+02 0.465E+01 0.172E+02 0.441E+02 -.112E+01 -.378E+01 0.516E+01 0.461E-04 0.178E-03 -.394E-03 -.135E+02 0.669E+02 -.155E+03 0.136E+02 -.745E+02 0.153E+03 -.151E+00 0.758E+01 0.193E+01 -.554E-04 -.368E-03 0.397E-03 0.644E+02 -.493E+02 -.211E+03 -.709E+02 0.542E+02 0.213E+03 0.652E+01 -.489E+01 -.222E+01 -.454E-04 0.151E-03 0.707E-03 0.380E+02 0.107E+02 -.505E+01 -.446E+02 -.124E+02 0.106E+01 0.665E+01 0.162E+01 0.394E+01 0.130E-03 0.787E-04 -.297E-03 0.644E+02 -.493E+02 -.211E+03 -.709E+02 0.542E+02 0.213E+03 0.652E+01 -.489E+01 -.222E+01 -.454E-04 0.151E-03 0.707E-03 0.380E+02 0.107E+02 -.505E+01 -.446E+02 -.124E+02 0.106E+01 0.665E+01 0.162E+01 0.394E+01 0.130E-03 0.787E-04 -.297E-03 -.153E+02 0.529E+02 -.245E+03 0.168E+02 -.587E+02 0.251E+03 -.154E+01 0.574E+01 -.601E+01 0.190E-03 0.379E-04 0.688E-03 -.330E+02 0.219E+02 -.552E+01 0.393E+02 -.245E+02 0.157E+01 -.632E+01 0.267E+01 0.392E+01 -.133E-05 0.816E-04 -.255E-03 -.153E+02 0.529E+02 -.245E+03 0.168E+02 -.587E+02 0.251E+03 -.154E+01 0.574E+01 -.601E+01 0.190E-03 0.379E-04 0.688E-03 -.330E+02 0.219E+02 -.552E+01 0.393E+02 -.245E+02 0.157E+01 -.632E+01 0.267E+01 0.392E+01 -.133E-05 0.816E-04 -.255E-03 ----------------------------------------------------------------------------------------------- -.402E+01 0.432E+02 0.149E+03 -.128E-12 0.625E-12 -.568E-12 0.402E+01 -.432E+02 -.149E+03 -.108E-02 -.210E-02 0.532E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25639 -0.10613 15.12664 -0.016724 -0.007805 0.027200 3.34884 4.84417 15.12664 -0.016724 -0.007805 0.027200 6.97498 9.12884 21.22818 -0.009726 -0.003086 -0.004816 3.36974 4.17855 21.22818 -0.009726 -0.003086 -0.004816 3.26189 8.19912 19.01079 -0.010277 -0.006634 -0.007421 3.79629 1.50486 12.62331 -0.005608 0.007665 -0.001067 6.86713 3.24882 19.01079 -0.010277 -0.006634 -0.007421 0.19106 6.45516 12.62331 -0.005608 0.007665 -0.001067 0.89924 2.45973 18.77895 -0.005689 0.010599 0.005992 6.29536 7.38047 12.29942 -0.018675 0.011305 -0.010500 4.50447 7.41002 18.77895 -0.005689 0.010599 0.005992 2.69012 2.43018 12.29942 -0.018675 0.011305 -0.010500 3.35977 8.75152 20.47954 0.009854 0.005313 -0.007504 3.89091 0.34242 11.77443 0.000308 0.015443 0.024922 6.96501 3.80123 20.47954 0.009854 0.005313 -0.007504 0.28567 5.29271 11.77443 0.000308 0.015443 0.024922 3.11458 9.34068 18.13652 0.012333 -0.001033 0.003966 3.55244 0.99386 14.09686 0.005055 -0.023990 -0.017624 6.71981 4.39038 18.13652 0.012333 -0.001033 0.003966 -0.05279 5.94415 14.09686 0.005055 -0.023990 -0.017624 2.10018 7.28001 18.97211 0.000445 -0.016636 0.007335 5.08969 2.28515 12.69398 0.030686 -0.005299 0.003881 5.70542 2.32971 18.97211 0.000445 -0.016636 0.007335 1.48446 7.23545 12.69398 0.030686 -0.005299 0.003881 1.10630 0.61089 16.56253 -0.005390 0.005714 0.004126 5.40922 8.78395 14.20557 0.012905 0.000282 0.006680 4.71154 5.56119 16.56253 -0.005390 0.005714 0.004126 1.80399 3.83366 14.20557 0.012905 0.000282 0.006680 1.83813 5.22364 16.62833 0.013793 -0.007971 0.004283 4.86724 4.59651 13.88821 0.025162 0.004397 -0.017231 5.44336 0.27335 16.62833 0.013793 -0.007971 0.004283 1.26201 9.54681 13.88821 0.025162 0.004397 -0.017231 0.51915 7.70955 15.87173 -0.007700 0.009280 0.005281 6.70514 1.89993 14.61784 0.003486 -0.001208 -0.009749 4.12438 2.75925 15.87173 -0.007700 0.009280 0.005281 3.09991 6.85022 14.61784 0.003486 -0.001208 -0.009749 1.29345 0.58145 20.65199 -0.007304 -0.007199 -0.007553 1.28260 7.88458 22.00655 -0.009213 0.008062 -0.002690 4.89868 5.53174 20.65199 -0.007304 -0.007199 -0.007553 4.88784 2.93429 22.00655 -0.009213 0.008062 -0.002690 1.80505 5.50813 20.78929 -0.005139 -0.010853 -0.003633 1.85459 2.91649 21.98195 0.007279 0.008292 0.004151 5.41029 0.55784 20.78929 -0.005139 -0.010853 -0.003633 5.45983 7.86679 21.98195 0.007279 0.008292 0.004151 3.46856 5.10557 23.15638 -0.004513 0.003348 0.003592 3.31700 3.34806 19.41214 0.001795 0.011002 0.007064 7.07379 0.15527 23.15638 -0.004513 0.003348 0.003592 6.92224 8.29836 19.41214 0.001795 0.011002 0.007064 0.91569 1.34736 17.17023 0.009302 -0.009646 -0.000778 5.73789 8.25118 13.36927 0.003638 0.001293 -0.004347 4.52092 6.29766 17.17023 0.009302 -0.009646 -0.000778 2.13265 3.30088 13.36927 0.003638 0.001293 -0.004347 1.82837 0.09654 16.97069 0.009002 -0.006278 -0.000551 4.71596 9.42997 13.91176 -0.001379 0.017446 -0.001390 5.43360 5.04683 16.97069 0.009002 -0.006278 -0.000551 1.11073 4.47968 13.91176 -0.001379 0.017446 -0.001390 1.10444 4.63402 16.37528 0.004809 -0.003344 -0.020531 5.71693 5.12538 13.91738 0.021203 0.015662 0.006499 4.70968 9.58432 16.37528 0.004809 -0.003344 -0.020531 2.11169 0.17509 13.91738 0.021203 0.015662 0.006499 1.45033 6.12866 16.51020 0.005058 -0.019812 0.000267 4.96196 3.84047 13.23723 -0.002667 -0.022923 -0.008828 5.05557 1.17837 16.51020 0.005058 -0.019812 0.000267 1.35673 8.79076 13.23723 -0.002667 -0.022923 -0.008828 1.39243 7.91756 15.46362 0.001523 -0.012404 0.005033 6.10035 2.00729 13.77990 -0.003742 0.000629 0.009271 4.99767 2.96726 15.46362 0.001523 -0.012404 0.005033 2.49511 6.95758 13.77990 -0.003742 0.000629 0.009271 0.15799 7.03067 15.16335 0.007655 0.000859 0.011803 0.32893 2.37787 14.41053 -0.004156 0.002192 0.005280 3.76322 2.08038 15.16335 0.007655 0.000859 0.011803 3.93416 7.32817 14.41053 -0.004156 0.002192 0.005280 1.13882 1.17956 19.85890 -0.011945 -0.008362 0.000266 1.25837 6.94666 21.67442 -0.002305 0.007382 0.003635 4.74405 6.12985 19.85890 -0.011945 -0.008362 0.000266 4.86361 1.99637 21.67442 -0.002305 0.007382 0.003635 2.12180 0.06333 20.45626 -0.011927 -0.005257 -0.001269 2.12369 8.20722 21.57727 0.005376 -0.005334 -0.002936 5.72704 5.01363 20.45626 -0.011927 -0.005257 -0.001269 5.72892 3.25693 21.57727 0.005376 -0.005334 -0.002936 0.99476 4.96745 20.56490 -0.019842 -0.005182 -0.014517 1.01399 3.20285 21.53288 0.003889 0.014063 0.024451 4.59999 0.01716 20.56490 -0.019842 -0.005182 -0.014517 4.61922 8.15314 21.53288 0.003889 0.014063 0.024451 1.97191 6.10845 19.97823 -0.010679 0.003239 -0.010687 1.87056 1.96090 21.72479 -0.010382 -0.004651 -0.017126 5.57714 1.15815 19.97823 -0.010679 0.003239 -0.010687 5.47580 6.91119 21.72479 -0.010382 -0.004651 -0.017126 2.71174 5.64999 23.43292 0.005671 0.013142 0.007043 2.49049 3.13685 18.91614 -0.009544 0.005809 -0.010091 6.31698 0.69969 23.43292 0.005671 0.013142 0.007043 6.09572 8.08715 18.91614 -0.009544 0.005809 -0.010091 0.01581 -0.49637 23.86237 -0.014280 0.001876 0.001788 0.49697 7.95989 18.91874 0.008581 0.010613 -0.000969 3.62104 4.45392 23.86237 -0.014280 0.001876 0.001788 4.10221 3.00959 18.91874 0.008581 0.010613 -0.000969 ----------------------------------------------------------------------------------- total drift: 0.002669 0.003085 -0.002687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7604882417 eV energy without entropy= -504.7604882287 energy(sigma->0) = -504.76048824 d Force = 0.5936410E-03[ 0.483E-03, 0.704E-03] d Energy = 0.6228268E-03-0.292E-04 d Force =-0.1296672E+01[-0.130E+01,-0.130E+01] d Ewald =-0.1296672E+01 0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000623 1 .order -0.000594 -0.000704 -0.000483 (g-gl).g = 0.206E-02 g.g = 0.280E-02 gl.gl = 0.398E-02 g(Force) = 0.280E-02 g(Stress)= 0.000E+00 ortho = 0.250E-03 gamma = 0.51818 trial = 0.24001 opt step = 0.76640 (harmonic = 0.76640) maximal distance =0.00315535 next E = -504.760989 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6694533E-03 (-0.3377266E-01) number of electron 319.9999999 magnetization augmentation part 24.2961628 magnetization free energy = -0.499446627867E+03 energy without entropy= -0.499446627855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6603914E-03 (-0.7566902E-03) number of electron 319.9999999 magnetization augmentation part 24.2953924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 1.1103 free energy = -0.499447288258E+03 energy without entropy= -0.499447288245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6587122E-04 (-0.1615447E-04) number of electron 319.9999999 magnetization augmentation part 24.2957221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 1.0263 1.8838 free energy = -0.499447222387E+03 energy without entropy= -0.499447222373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7080234E-05 (-0.1074689E-04) number of electron 319.9999999 magnetization augmentation part 24.2959365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 2.1878 1.0341 1.0341 free energy = -0.499447215307E+03 energy without entropy= -0.499447215293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1982989E-06 (-0.1673455E-05) number of electron 319.9999999 magnetization augmentation part 24.2959365 magnetization free energy = -0.499447215109E+03 energy without entropy= -0.499447215095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6383 2 -41.6383 3 -44.6132 4 -44.6132 5-100.0903 6 -96.0047 7-100.0903 8 -96.0047 9 -79.8677 10 -75.6562 11 -79.8677 12 -75.6562 13 -80.1832 14 -75.2846 15 -80.1832 16 -75.2846 17 -79.4290 18 -76.1541 19 -79.4290 20 -76.1541 21 -79.7660 22 -75.9055 23 -79.7660 24 -75.9055 25 -78.5527 26 -77.0721 27 -78.5527 28 -77.0721 29 -78.3657 30 -76.6748 31 -78.3657 32 -76.6748 33 -77.5215 34 -77.2601 35 -77.5215 36 -77.2601 37 -80.7543 38 -80.7663 39 -80.7543 40 -80.7663 41 -80.7264 42 -80.5525 43 -80.7264 44 -80.5525 45 -81.6642 46 -79.9022 47 -81.6642 48 -79.9022 49 -42.4808 50 -39.3566 51 -42.4808 52 -39.3566 53 -42.3501 54 -40.4960 55 -42.3501 56 -40.4960 57 -42.2960 58 -39.8648 59 -42.2960 60 -39.8648 61 -41.7404 62 -39.7678 63 -41.7404 64 -39.7678 65 -41.3386 66 -39.7140 67 -41.3386 68 -39.7140 69 -39.9798 70 -40.9687 71 -39.9798 72 -40.9687 73 -43.7823 74 -44.1985 75 -43.7823 76 -44.1985 77 -44.1155 78 -44.1735 79 -44.1155 80 -44.1735 81 -44.0558 82 -44.0554 83 -44.0558 84 -44.0554 85 -43.4573 86 -44.0749 87 -43.4573 88 -44.0749 89 -45.5322 90 -43.2818 91 -45.5322 92 -43.2818 93 -45.4770 94 -43.2511 95 -45.4770 96 -43.2511 E-fermi : -1.7136 XC(G=0): -4.2440 alpha+bet : -3.1374 Fermi energy: -1.7136141137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5406 2.00000 2 -28.5229 2.00000 3 -26.3718 2.00000 4 -26.3623 2.00000 5 -25.7381 2.00000 6 -25.6489 2.00000 7 -25.5277 2.00000 8 -25.4507 2.00000 9 -25.4256 2.00000 10 -25.2029 2.00000 11 -25.0716 2.00000 12 -25.0270 2.00000 13 -24.6339 2.00000 14 -24.6256 2.00000 15 -24.4171 2.00000 16 -24.4045 2.00000 17 -24.3950 2.00000 18 -24.3847 2.00000 19 -24.3312 2.00000 20 -24.3220 2.00000 21 -24.1496 2.00000 22 -24.0455 2.00000 23 -23.3116 2.00000 24 -23.2897 2.00000 25 -23.0984 2.00000 26 -23.0979 2.00000 27 -22.1372 2.00000 28 -22.1359 2.00000 29 -21.8085 2.00000 30 -21.8004 2.00000 31 -21.5981 2.00000 32 -21.5167 2.00000 33 -21.3252 2.00000 34 -21.2151 2.00000 35 -20.3517 2.00000 36 -20.2975 2.00000 37 -20.2529 2.00000 38 -20.2212 2.00000 39 -20.0949 2.00000 40 -20.0177 2.00000 41 -14.8499 2.00000 42 -14.4555 2.00000 43 -14.2311 2.00000 44 -14.2077 2.00000 45 -13.8699 2.00000 46 -13.7405 2.00000 47 -13.4827 2.00000 48 -13.1446 2.00000 49 -12.9838 2.00000 50 -12.8754 2.00000 51 -12.8604 2.00000 52 -12.8202 2.00000 53 -12.6043 2.00000 54 -12.5847 2.00000 55 -12.0793 2.00000 56 -11.8522 2.00000 57 -11.7726 2.00000 58 -11.6289 2.00000 59 -11.5747 2.00000 60 -11.3435 2.00000 61 -11.3079 2.00000 62 -11.2313 2.00000 63 -10.9962 2.00000 64 -10.8061 2.00000 65 -10.8010 2.00000 66 -10.7490 2.00000 67 -10.6745 2.00000 68 -10.6725 2.00000 69 -10.5995 2.00000 70 -10.4741 2.00000 71 -10.4280 2.00000 72 -10.2354 2.00000 73 -10.1655 2.00000 74 -10.0538 2.00000 75 -10.0317 2.00000 76 -10.0245 2.00000 77 -9.9649 2.00000 78 -9.7624 2.00000 79 -9.7593 2.00000 80 -9.7568 2.00000 81 -9.7193 2.00000 82 -9.6113 2.00000 83 -9.6075 2.00000 84 -9.4795 2.00000 85 -9.1680 2.00000 86 -8.8865 2.00000 87 -8.7106 2.00000 88 -8.7057 2.00000 89 -8.5155 2.00000 90 -8.4962 2.00000 91 -8.4923 2.00000 92 -8.3664 2.00000 93 -8.3562 2.00000 94 -8.3361 2.00000 95 -8.2126 2.00000 96 -8.1369 2.00000 97 -8.0916 2.00000 98 -8.0460 2.00000 99 -7.9826 2.00000 100 -7.9799 2.00000 101 -7.9163 2.00000 102 -7.9132 2.00000 103 -7.8979 2.00000 104 -7.8458 2.00000 105 -7.8307 2.00000 106 -7.7837 2.00000 107 -7.7578 2.00000 108 -7.7431 2.00000 109 -7.7301 2.00000 110 -7.5233 2.00000 111 -7.4963 2.00000 112 -7.4516 2.00000 113 -7.4445 2.00000 114 -7.3012 2.00000 115 -7.1092 2.00000 116 -6.9207 2.00000 117 -6.8032 2.00000 118 -6.7576 2.00000 119 -6.7493 2.00000 120 -6.7134 2.00000 121 -6.7068 2.00000 122 -6.6875 2.00000 123 -6.4675 2.00000 124 -6.4668 2.00000 125 -6.3401 2.00000 126 -6.3182 2.00000 127 -6.2405 2.00000 128 -6.2380 2.00000 129 -6.1898 2.00000 130 -6.0412 2.00000 131 -6.0361 2.00000 132 -5.9863 2.00000 133 -5.3850 2.00000 134 -5.2940 2.00000 135 -5.2933 2.00000 136 -5.1887 2.00000 137 -4.9980 2.00000 138 -4.9355 2.00000 139 -4.8130 2.00000 140 -4.7408 2.00000 141 -4.4825 2.00000 142 -4.4725 2.00000 143 -4.4024 2.00000 144 -4.2603 2.00000 145 -4.2526 2.00000 146 -4.1294 2.00000 147 -3.9090 2.00000 148 -3.8823 2.00000 149 -3.7948 2.00000 150 -3.7742 2.00000 151 -3.6801 2.00000 152 -3.6587 2.00000 153 -3.5723 2.00000 154 -3.4308 2.00000 155 -2.4300 2.00000 156 -2.3694 2.00000 157 -2.2289 2.00000 158 -2.1254 2.00000 159 -1.9252 2.00000 160 -1.9012 2.00000 161 -1.5303 0.00000 162 -0.3316 0.00000 163 -0.0211 0.00000 164 0.3465 0.00000 165 1.0509 0.00000 166 1.2249 0.00000 167 1.4673 0.00000 168 1.8311 0.00000 169 1.9254 0.00000 170 1.9673 0.00000 171 1.9772 0.00000 172 2.1922 0.00000 173 2.4420 0.00000 174 2.5099 0.00000 175 2.6800 0.00000 176 2.7529 0.00000 177 2.8282 0.00000 178 2.9487 0.00000 179 2.9549 0.00000 180 2.9849 0.00000 181 2.9981 0.00000 182 3.1556 0.00000 183 3.1671 0.00000 184 3.2510 0.00000 185 3.3258 0.00000 186 3.4916 0.00000 187 3.5652 0.00000 188 3.7183 0.00000 189 3.7422 0.00000 190 3.7572 0.00000 191 3.7986 0.00000 192 3.9274 0.00000 193 4.1136 0.00000 194 4.1210 0.00000 195 4.1534 0.00000 196 4.2109 0.00000 197 4.2970 0.00000 198 4.4564 0.00000 199 4.4819 0.00000 200 4.6223 0.00000 201 4.7051 0.00000 202 4.8688 0.00000 203 4.9523 0.00000 204 5.0007 0.00000 205 5.1898 0.00000 206 5.2210 0.00000 207 5.2695 0.00000 208 5.2920 0.00000 209 5.3261 0.00000 210 5.3376 0.00000 211 5.4486 0.00000 212 5.4812 0.00000 213 5.5456 0.00000 214 5.5841 0.00000 215 5.6435 0.00000 216 5.6618 0.00000 217 5.7239 0.00000 218 5.7819 0.00000 219 5.7921 0.00000 220 5.8776 0.00000 221 5.8945 0.00000 222 5.9396 0.00000 223 5.9634 0.00000 224 6.0590 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5340 2.00000 2 -28.5251 2.00000 3 -26.3690 2.00000 4 -26.3642 2.00000 5 -25.7202 2.00000 6 -25.6770 2.00000 7 -25.5064 2.00000 8 -25.4692 2.00000 9 -25.3810 2.00000 10 -25.2696 2.00000 11 -25.0655 2.00000 12 -25.0440 2.00000 13 -24.6911 2.00000 14 -24.6782 2.00000 15 -24.4493 2.00000 16 -24.4360 2.00000 17 -24.4107 2.00000 18 -24.3996 2.00000 19 -24.2193 2.00000 20 -24.1855 2.00000 21 -24.1293 2.00000 22 -24.0503 2.00000 23 -23.3068 2.00000 24 -23.2958 2.00000 25 -23.0987 2.00000 26 -23.0985 2.00000 27 -22.1336 2.00000 28 -22.1325 2.00000 29 -21.8377 2.00000 30 -21.8367 2.00000 31 -21.5547 2.00000 32 -21.5129 2.00000 33 -21.2876 2.00000 34 -21.2363 2.00000 35 -20.3316 2.00000 36 -20.3009 2.00000 37 -20.2617 2.00000 38 -20.2490 2.00000 39 -20.0685 2.00000 40 -20.0304 2.00000 41 -14.8298 2.00000 42 -14.6564 2.00000 43 -14.2260 2.00000 44 -14.2137 2.00000 45 -13.8745 2.00000 46 -13.7936 2.00000 47 -13.3384 2.00000 48 -13.2951 2.00000 49 -13.1065 2.00000 50 -13.0312 2.00000 51 -12.7963 2.00000 52 -12.7651 2.00000 53 -12.5802 2.00000 54 -12.5192 2.00000 55 -11.9864 2.00000 56 -11.9262 2.00000 57 -11.5927 2.00000 58 -11.5153 2.00000 59 -11.4888 2.00000 60 -11.2923 2.00000 61 -11.2548 2.00000 62 -11.2318 2.00000 63 -10.9592 2.00000 64 -10.8347 2.00000 65 -10.8080 2.00000 66 -10.7550 2.00000 67 -10.7062 2.00000 68 -10.6423 2.00000 69 -10.5918 2.00000 70 -10.4993 2.00000 71 -10.3029 2.00000 72 -10.2274 2.00000 73 -10.1146 2.00000 74 -10.0705 2.00000 75 -10.0387 2.00000 76 -9.9875 2.00000 77 -9.9727 2.00000 78 -9.9539 2.00000 79 -9.7517 2.00000 80 -9.7375 2.00000 81 -9.6970 2.00000 82 -9.5916 2.00000 83 -9.5570 2.00000 84 -9.4569 2.00000 85 -9.1109 2.00000 86 -8.8810 2.00000 87 -8.8092 2.00000 88 -8.7238 2.00000 89 -8.5762 2.00000 90 -8.5513 2.00000 91 -8.4038 2.00000 92 -8.3775 2.00000 93 -8.3279 2.00000 94 -8.2863 2.00000 95 -8.2139 2.00000 96 -8.1266 2.00000 97 -8.0812 2.00000 98 -8.0774 2.00000 99 -8.0471 2.00000 100 -8.0404 2.00000 101 -8.0180 2.00000 102 -7.9823 2.00000 103 -7.9398 2.00000 104 -7.8333 2.00000 105 -7.8171 2.00000 106 -7.7667 2.00000 107 -7.7205 2.00000 108 -7.7158 2.00000 109 -7.6655 2.00000 110 -7.5079 2.00000 111 -7.4870 2.00000 112 -7.4743 2.00000 113 -7.4379 2.00000 114 -7.4311 2.00000 115 -7.0587 2.00000 116 -7.0196 2.00000 117 -6.8237 2.00000 118 -6.8055 2.00000 119 -6.7334 2.00000 120 -6.7168 2.00000 121 -6.6594 2.00000 122 -6.6092 2.00000 123 -6.4131 2.00000 124 -6.3968 2.00000 125 -6.3418 2.00000 126 -6.3417 2.00000 127 -6.2770 2.00000 128 -6.2151 2.00000 129 -6.1912 2.00000 130 -6.1611 2.00000 131 -6.1021 2.00000 132 -6.0783 2.00000 133 -5.3698 2.00000 134 -5.3301 2.00000 135 -5.2883 2.00000 136 -5.2041 2.00000 137 -4.9755 2.00000 138 -4.9384 2.00000 139 -4.7986 2.00000 140 -4.7676 2.00000 141 -4.4859 2.00000 142 -4.4749 2.00000 143 -4.3472 2.00000 144 -4.2923 2.00000 145 -4.2559 2.00000 146 -4.2057 2.00000 147 -3.9245 2.00000 148 -3.9166 2.00000 149 -3.7608 2.00000 150 -3.7509 2.00000 151 -3.6814 2.00000 152 -3.6808 2.00000 153 -3.5258 2.00000 154 -3.4560 2.00000 155 -2.4007 2.00000 156 -2.3722 2.00000 157 -2.1995 2.00000 158 -2.1482 2.00000 159 -1.9263 2.00000 160 -1.9151 2.00000 161 -1.1811 0.00000 162 -0.4627 0.00000 163 0.3229 0.00000 164 0.3743 0.00000 165 0.7749 0.00000 166 1.1175 0.00000 167 1.5397 0.00000 168 1.5746 0.00000 169 1.7407 0.00000 170 1.8534 0.00000 171 2.1695 0.00000 172 2.3314 0.00000 173 2.4356 0.00000 174 2.4665 0.00000 175 2.5880 0.00000 176 2.7089 0.00000 177 2.7545 0.00000 178 2.9030 0.00000 179 3.0344 0.00000 180 3.0784 0.00000 181 3.1410 0.00000 182 3.1481 0.00000 183 3.2684 0.00000 184 3.3406 0.00000 185 3.3618 0.00000 186 3.4755 0.00000 187 3.5057 0.00000 188 3.7068 0.00000 189 3.7278 0.00000 190 3.8344 0.00000 191 3.8766 0.00000 192 4.0480 0.00000 193 4.1456 0.00000 194 4.1903 0.00000 195 4.2498 0.00000 196 4.3604 0.00000 197 4.4821 0.00000 198 4.5183 0.00000 199 4.5912 0.00000 200 4.6337 0.00000 201 4.7821 0.00000 202 4.7986 0.00000 203 4.8808 0.00000 204 4.9580 0.00000 205 4.9825 0.00000 206 5.1140 0.00000 207 5.1465 0.00000 208 5.1896 0.00000 209 5.3037 0.00000 210 5.4141 0.00000 211 5.4165 0.00000 212 5.5062 0.00000 213 5.5154 0.00000 214 5.5319 0.00000 215 5.6341 0.00000 216 5.6502 0.00000 217 5.7527 0.00000 218 5.7849 0.00000 219 5.8090 0.00000 220 5.8409 0.00000 221 5.9224 0.00000 222 5.9270 0.00000 223 6.0134 0.00000 224 6.0229 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5318 2.00000 2 -28.5318 2.00000 3 -26.3669 2.00000 4 -26.3669 2.00000 5 -25.6878 2.00000 6 -25.6878 2.00000 7 -25.5468 2.00000 8 -25.5468 2.00000 9 -25.2313 2.00000 10 -25.2313 2.00000 11 -25.0858 2.00000 12 -25.0858 2.00000 13 -24.6280 2.00000 14 -24.6280 2.00000 15 -24.4062 2.00000 16 -24.4062 2.00000 17 -24.3943 2.00000 18 -24.3943 2.00000 19 -24.3277 2.00000 20 -24.3277 2.00000 21 -24.0928 2.00000 22 -24.0928 2.00000 23 -23.3010 2.00000 24 -23.3010 2.00000 25 -23.0983 2.00000 26 -23.0983 2.00000 27 -22.1367 2.00000 28 -22.1367 2.00000 29 -21.8059 2.00000 30 -21.8059 2.00000 31 -21.5548 2.00000 32 -21.5548 2.00000 33 -21.2745 2.00000 34 -21.2745 2.00000 35 -20.3207 2.00000 36 -20.3207 2.00000 37 -20.2365 2.00000 38 -20.2365 2.00000 39 -20.0573 2.00000 40 -20.0573 2.00000 41 -14.7046 2.00000 42 -14.7046 2.00000 43 -14.2204 2.00000 44 -14.2204 2.00000 45 -13.6369 2.00000 46 -13.6369 2.00000 47 -13.4405 2.00000 48 -13.4405 2.00000 49 -12.9274 2.00000 50 -12.9274 2.00000 51 -12.8513 2.00000 52 -12.8513 2.00000 53 -12.6319 2.00000 54 -12.6319 2.00000 55 -11.9202 2.00000 56 -11.9202 2.00000 57 -11.6367 2.00000 58 -11.6367 2.00000 59 -11.4890 2.00000 60 -11.4890 2.00000 61 -11.2908 2.00000 62 -11.2908 2.00000 63 -10.8850 2.00000 64 -10.8850 2.00000 65 -10.7641 2.00000 66 -10.7641 2.00000 67 -10.7304 2.00000 68 -10.7304 2.00000 69 -10.5918 2.00000 70 -10.5918 2.00000 71 -10.2953 2.00000 72 -10.2953 2.00000 73 -10.0915 2.00000 74 -10.0915 2.00000 75 -10.0104 2.00000 76 -10.0104 2.00000 77 -9.8482 2.00000 78 -9.8482 2.00000 79 -9.7317 2.00000 80 -9.7317 2.00000 81 -9.6872 2.00000 82 -9.6872 2.00000 83 -9.5719 2.00000 84 -9.5719 2.00000 85 -8.9812 2.00000 86 -8.9812 2.00000 87 -8.7100 2.00000 88 -8.7100 2.00000 89 -8.5195 2.00000 90 -8.5195 2.00000 91 -8.4543 2.00000 92 -8.4543 2.00000 93 -8.3402 2.00000 94 -8.3402 2.00000 95 -8.1589 2.00000 96 -8.1589 2.00000 97 -8.0656 2.00000 98 -8.0656 2.00000 99 -8.0338 2.00000 100 -8.0338 2.00000 101 -7.9442 2.00000 102 -7.9442 2.00000 103 -7.8575 2.00000 104 -7.8575 2.00000 105 -7.7648 2.00000 106 -7.7648 2.00000 107 -7.7377 2.00000 108 -7.7377 2.00000 109 -7.5465 2.00000 110 -7.5465 2.00000 111 -7.4776 2.00000 112 -7.4776 2.00000 113 -7.4269 2.00000 114 -7.4269 2.00000 115 -7.0648 2.00000 116 -7.0648 2.00000 117 -6.8590 2.00000 118 -6.8590 2.00000 119 -6.7179 2.00000 120 -6.7179 2.00000 121 -6.6650 2.00000 122 -6.6650 2.00000 123 -6.4199 2.00000 124 -6.4199 2.00000 125 -6.3145 2.00000 126 -6.3145 2.00000 127 -6.2181 2.00000 128 -6.2181 2.00000 129 -6.1454 2.00000 130 -6.1454 2.00000 131 -6.0200 2.00000 132 -6.0200 2.00000 133 -5.3163 2.00000 134 -5.3163 2.00000 135 -5.2300 2.00000 136 -5.2300 2.00000 137 -4.9826 2.00000 138 -4.9826 2.00000 139 -4.7729 2.00000 140 -4.7729 2.00000 141 -4.4643 2.00000 142 -4.4643 2.00000 143 -4.3059 2.00000 144 -4.3059 2.00000 145 -4.2394 2.00000 146 -4.2394 2.00000 147 -3.9136 2.00000 148 -3.9136 2.00000 149 -3.7536 2.00000 150 -3.7536 2.00000 151 -3.6982 2.00000 152 -3.6982 2.00000 153 -3.4938 2.00000 154 -3.4938 2.00000 155 -2.3914 2.00000 156 -2.3914 2.00000 157 -2.1765 2.00000 158 -2.1765 2.00000 159 -1.9192 2.00000 160 -1.9192 2.00000 161 -1.1116 0.00000 162 -1.1116 0.00000 163 0.3951 0.00000 164 0.3951 0.00000 165 1.2162 0.00000 166 1.2162 0.00000 167 1.5700 0.00000 168 1.5700 0.00000 169 1.8623 0.00000 170 1.8623 0.00000 171 2.1210 0.00000 172 2.1210 0.00000 173 2.4364 0.00000 174 2.4364 0.00000 175 2.6289 0.00000 176 2.6289 0.00000 177 2.8941 0.00000 178 2.8941 0.00000 179 3.0209 0.00000 180 3.0209 0.00000 181 3.0962 0.00000 182 3.0962 0.00000 183 3.2297 0.00000 184 3.2297 0.00000 185 3.3787 0.00000 186 3.3787 0.00000 187 3.5768 0.00000 188 3.5768 0.00000 189 3.7450 0.00000 190 3.7450 0.00000 191 3.9332 0.00000 192 3.9332 0.00000 193 4.2732 0.00000 194 4.2732 0.00000 195 4.4063 0.00000 196 4.4063 0.00000 197 4.4940 0.00000 198 4.4940 0.00000 199 4.5927 0.00000 200 4.5927 0.00000 201 4.7551 0.00000 202 4.7551 0.00000 203 4.9615 0.00000 204 4.9615 0.00000 205 4.9909 0.00000 206 4.9909 0.00000 207 5.1545 0.00000 208 5.1545 0.00000 209 5.1672 0.00000 210 5.1672 0.00000 211 5.4023 0.00000 212 5.4023 0.00000 213 5.5392 0.00000 214 5.5392 0.00000 215 5.5904 0.00000 216 5.5904 0.00000 217 5.6689 0.00000 218 5.6689 0.00000 219 5.7997 0.00000 220 5.7997 0.00000 221 5.8957 0.00000 222 5.8957 0.00000 223 5.9276 0.00000 224 5.9276 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5297 2.00000 2 -28.5294 2.00000 3 -26.3679 2.00000 4 -26.3651 2.00000 5 -25.6827 2.00000 6 -25.6712 2.00000 7 -25.5689 2.00000 8 -25.5611 2.00000 9 -25.2309 2.00000 10 -25.2067 2.00000 11 -25.1126 2.00000 12 -25.0936 2.00000 13 -24.6936 2.00000 14 -24.6934 2.00000 15 -24.4461 2.00000 16 -24.4349 2.00000 17 -24.4055 2.00000 18 -24.4047 2.00000 19 -24.2054 2.00000 20 -24.2049 2.00000 21 -24.0848 2.00000 22 -24.0812 2.00000 23 -23.3078 2.00000 24 -23.2944 2.00000 25 -23.1001 2.00000 26 -23.0979 2.00000 27 -22.1351 2.00000 28 -22.1312 2.00000 29 -21.8455 2.00000 30 -21.8344 2.00000 31 -21.5408 2.00000 32 -21.5116 2.00000 33 -21.2921 2.00000 34 -21.2412 2.00000 35 -20.3312 2.00000 36 -20.3044 2.00000 37 -20.2562 2.00000 38 -20.2518 2.00000 39 -20.0730 2.00000 40 -20.0251 2.00000 41 -14.7883 2.00000 42 -14.7317 2.00000 43 -14.2302 2.00000 44 -14.2109 2.00000 45 -13.7553 2.00000 46 -13.7300 2.00000 47 -13.4282 2.00000 48 -13.3693 2.00000 49 -13.1032 2.00000 50 -13.0631 2.00000 51 -12.8267 2.00000 52 -12.7485 2.00000 53 -12.5687 2.00000 54 -12.5534 2.00000 55 -11.8630 2.00000 56 -11.7792 2.00000 57 -11.6790 2.00000 58 -11.6499 2.00000 59 -11.4491 2.00000 60 -11.3272 2.00000 61 -11.3029 2.00000 62 -11.1333 2.00000 63 -10.9689 2.00000 64 -10.8584 2.00000 65 -10.7855 2.00000 66 -10.7813 2.00000 67 -10.7225 2.00000 68 -10.6580 2.00000 69 -10.6187 2.00000 70 -10.4679 2.00000 71 -10.2448 2.00000 72 -10.2417 2.00000 73 -10.0850 2.00000 74 -10.0805 2.00000 75 -10.0316 2.00000 76 -9.9750 2.00000 77 -9.9665 2.00000 78 -9.9420 2.00000 79 -9.7157 2.00000 80 -9.6911 2.00000 81 -9.6887 2.00000 82 -9.6607 2.00000 83 -9.5554 2.00000 84 -9.5311 2.00000 85 -9.0545 2.00000 86 -9.0063 2.00000 87 -8.7689 2.00000 88 -8.7481 2.00000 89 -8.6215 2.00000 90 -8.5556 2.00000 91 -8.4060 2.00000 92 -8.3882 2.00000 93 -8.3055 2.00000 94 -8.2870 2.00000 95 -8.1800 2.00000 96 -8.1646 2.00000 97 -8.1246 2.00000 98 -8.0960 2.00000 99 -8.0337 2.00000 100 -8.0212 2.00000 101 -7.9823 2.00000 102 -7.9764 2.00000 103 -7.8964 2.00000 104 -7.8558 2.00000 105 -7.7849 2.00000 106 -7.7585 2.00000 107 -7.6742 2.00000 108 -7.6706 2.00000 109 -7.5627 2.00000 110 -7.5573 2.00000 111 -7.5334 2.00000 112 -7.4506 2.00000 113 -7.4331 2.00000 114 -7.3868 2.00000 115 -7.1577 2.00000 116 -7.0215 2.00000 117 -6.9544 2.00000 118 -6.7616 2.00000 119 -6.7370 2.00000 120 -6.7007 2.00000 121 -6.6536 2.00000 122 -6.6487 2.00000 123 -6.4384 2.00000 124 -6.3923 2.00000 125 -6.3631 2.00000 126 -6.2667 2.00000 127 -6.2580 2.00000 128 -6.2297 2.00000 129 -6.1918 2.00000 130 -6.1657 2.00000 131 -6.0913 2.00000 132 -6.0811 2.00000 133 -5.3888 2.00000 134 -5.3113 2.00000 135 -5.2858 2.00000 136 -5.1767 2.00000 137 -4.9910 2.00000 138 -4.9056 2.00000 139 -4.8081 2.00000 140 -4.8043 2.00000 141 -4.5196 2.00000 142 -4.4029 2.00000 143 -4.3632 2.00000 144 -4.3117 2.00000 145 -4.2360 2.00000 146 -4.2119 2.00000 147 -3.9242 2.00000 148 -3.9114 2.00000 149 -3.8116 2.00000 150 -3.7157 2.00000 151 -3.6925 2.00000 152 -3.6910 2.00000 153 -3.5029 2.00000 154 -3.4562 2.00000 155 -2.4080 2.00000 156 -2.3744 2.00000 157 -2.2091 2.00000 158 -2.1328 2.00000 159 -1.9278 2.00000 160 -1.9094 2.00000 161 -0.9176 0.00000 162 -0.7618 0.00000 163 0.1853 0.00000 164 0.3036 0.00000 165 0.8951 0.00000 166 1.0603 0.00000 167 1.5473 0.00000 168 1.6636 0.00000 169 2.0442 0.00000 170 2.0658 0.00000 171 2.0864 0.00000 172 2.2596 0.00000 173 2.4736 0.00000 174 2.5181 0.00000 175 2.6053 0.00000 176 2.6679 0.00000 177 2.8382 0.00000 178 2.8755 0.00000 179 2.9762 0.00000 180 3.1109 0.00000 181 3.1423 0.00000 182 3.1472 0.00000 183 3.2283 0.00000 184 3.2446 0.00000 185 3.3326 0.00000 186 3.3861 0.00000 187 3.6024 0.00000 188 3.6233 0.00000 189 3.6851 0.00000 190 3.7162 0.00000 191 3.8548 0.00000 192 3.8936 0.00000 193 4.1576 0.00000 194 4.1699 0.00000 195 4.3269 0.00000 196 4.3857 0.00000 197 4.4535 0.00000 198 4.4741 0.00000 199 4.6499 0.00000 200 4.6782 0.00000 201 4.7998 0.00000 202 4.8332 0.00000 203 4.8565 0.00000 204 4.9772 0.00000 205 4.9977 0.00000 206 5.0149 0.00000 207 5.0464 0.00000 208 5.2058 0.00000 209 5.2555 0.00000 210 5.3584 0.00000 211 5.3976 0.00000 212 5.4904 0.00000 213 5.5842 0.00000 214 5.5962 0.00000 215 5.6548 0.00000 216 5.6580 0.00000 217 5.6774 0.00000 218 5.7204 0.00000 219 5.7771 0.00000 220 5.8196 0.00000 221 5.8767 0.00000 222 5.8873 0.00000 223 5.9259 0.00000 224 6.0180 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.045 0.015 -0.003 0.005 -0.003 0.007 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.31381 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.49689 79000.95156-85540.86751 -394.06150 369.12545 319.84714 Hartree 83404.11420 83728.71193-77774.41251 -202.12656 187.36552 186.85587 E(xc) -1470.68543 -1470.21936 -1473.90345 -0.92651 0.92260 0.88582 Local ************************158948.75006 561.09487 -523.64616 -480.50514 n-local -843.03722 -835.69063 -856.92485 -3.15453 0.69084 1.01203 augment 206.87804 209.07632 220.06601 2.22962 -2.11877 -1.60593 Kinetic 6064.52650 6083.11897 6267.37077 37.16936 -31.86769 -27.65182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69955 -6.43478 -5.82518 0.05327 -0.16446 0.02143 ------------------------------------------------------------------------------------- Total 3.46509 1.37669 -3.00801 0.27803 0.30733 -1.14059 in kB 2.99107 1.18836 -2.59652 0.23999 0.26529 -0.98456 external pressure = 0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.378E+01 0.239E+01 0.145E+03 -.323E+01 -.182E+01 -.146E+03 -.555E+00 -.604E+00 0.154E+01 -.475E-04 -.110E-03 0.709E-03 0.378E+01 0.239E+01 0.145E+03 -.323E+01 -.182E+01 -.146E+03 -.555E+00 -.604E+00 0.154E+01 -.475E-04 -.110E-03 0.709E-03 -.287E+00 0.582E+00 -.278E+03 0.332E-01 -.120E+01 0.277E+03 0.246E+00 0.618E+00 0.105E+01 0.238E-03 0.693E-04 0.656E-04 -.287E+00 0.582E+00 -.278E+03 0.332E-01 -.120E+01 0.277E+03 0.246E+00 0.618E+00 0.105E+01 0.238E-03 0.693E-04 0.656E-04 -.101E+02 -.773E+01 -.287E+03 0.862E+01 0.921E+01 0.282E+03 0.139E+01 -.148E+01 0.593E+01 0.540E-03 0.136E-04 -.321E-02 0.470E+01 0.323E+01 0.991E+03 -.590E+01 -.606E+01 -.997E+03 0.119E+01 0.292E+01 0.608E+01 -.248E-03 -.280E-02 0.175E-02 -.101E+02 -.773E+01 -.287E+03 0.862E+01 0.921E+01 0.282E+03 0.139E+01 -.148E+01 0.593E+01 0.540E-03 0.136E-04 -.321E-02 0.470E+01 0.323E+01 0.991E+03 -.590E+01 -.606E+01 -.997E+03 0.119E+01 0.292E+01 0.608E+01 -.248E-03 -.280E-02 0.175E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.224E-02 0.259E-02 -.336E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.337E+02 -.252E+02 0.188E+02 -.432E-03 -.335E-03 0.132E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.224E-02 0.259E-02 -.336E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.337E+02 -.252E+02 0.188E+02 -.432E-03 -.335E-03 0.132E-02 -.163E+02 -.901E+02 -.856E+03 0.183E+02 0.101E+03 0.886E+03 -.198E+01 -.109E+02 -.304E+02 -.101E-02 0.829E-03 -.277E-02 -.167E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.423E+02 0.328E+02 -.361E-03 0.234E-02 0.294E-02 -.163E+02 -.901E+02 -.856E+03 0.183E+02 0.101E+03 0.886E+03 -.198E+01 -.109E+02 -.304E+02 -.101E-02 0.829E-03 -.277E-02 -.167E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.423E+02 0.328E+02 -.361E-03 0.234E-02 0.294E-02 0.963E+01 -.202E+03 0.357E+02 -.125E+02 0.243E+03 -.666E+02 0.292E+01 -.408E+02 0.308E+02 0.138E-02 -.122E-02 -.279E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.295E+02 0.521E-03 -.483E-03 0.160E-03 0.963E+01 -.202E+03 0.357E+02 -.125E+02 0.243E+03 -.666E+02 0.292E+01 -.408E+02 0.308E+02 0.138E-02 -.122E-02 -.279E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.493E+01 0.132E+02 -.295E+02 0.521E-03 -.483E-03 0.160E-03 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.245E-03 0.887E-03 -.507E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.722E+01 0.461E-03 -.128E-02 0.290E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.245E-03 0.887E-03 -.507E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.722E+01 0.461E-03 -.128E-02 0.290E-02 -.559E+01 -.147E+02 0.195E+03 -.949E+01 0.875E+01 -.230E+03 0.151E+02 0.598E+01 0.351E+02 0.984E-03 -.200E-02 0.123E-02 0.155E+02 0.277E+02 0.591E+03 -.629E+01 -.390E+02 -.564E+03 -.924E+01 0.113E+02 -.267E+02 0.105E-02 0.555E-03 0.505E-02 -.559E+01 -.147E+02 0.195E+03 -.949E+01 0.875E+01 -.230E+03 0.151E+02 0.598E+01 0.351E+02 0.984E-03 -.200E-02 0.123E-02 0.155E+02 0.277E+02 0.591E+03 -.629E+01 -.390E+02 -.564E+03 -.924E+01 0.113E+02 -.267E+02 0.105E-02 0.555E-03 0.505E-02 -.391E+02 0.413E+02 0.949E+02 0.757E+02 -.493E+02 -.771E+02 -.365E+02 0.806E+01 -.178E+02 0.381E-04 -.598E-02 -.134E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.718E+03 0.227E+02 -.679E+01 -.120E+02 0.187E-02 -.118E-03 0.367E-02 -.391E+02 0.413E+02 0.949E+02 0.757E+02 -.493E+02 -.771E+02 -.365E+02 0.806E+01 -.178E+02 0.381E-04 -.598E-02 -.134E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.718E+03 0.227E+02 -.679E+01 -.120E+02 0.187E-02 -.118E-03 0.367E-02 0.556E+02 -.308E+02 0.169E+03 -.757E+02 0.390E+02 -.137E+03 0.201E+02 -.820E+01 -.316E+02 -.309E-02 0.148E-02 0.151E-02 -.568E+02 -.892E+01 0.523E+03 0.433E+02 -.381E+01 -.496E+03 0.136E+02 0.127E+02 -.266E+02 -.113E-02 -.950E-03 0.184E-02 0.556E+02 -.308E+02 0.169E+03 -.757E+02 0.390E+02 -.137E+03 0.201E+02 -.820E+01 -.316E+02 -.309E-02 0.148E-02 0.151E-02 -.568E+02 -.892E+01 0.523E+03 0.433E+02 -.381E+01 -.496E+03 0.136E+02 0.127E+02 -.266E+02 -.113E-02 -.950E-03 0.184E-02 0.450E+01 -.743E+01 -.753E+03 -.224E+02 0.863E+01 0.781E+03 0.178E+02 -.117E+01 -.282E+02 0.127E-02 -.141E-02 0.112E-02 0.318E+02 0.779E+01 -.108E+04 -.529E+02 0.840E+01 0.111E+04 0.211E+02 -.162E+02 -.276E+02 -.119E-02 -.654E-03 0.263E-02 0.450E+01 -.743E+01 -.753E+03 -.224E+02 0.863E+01 0.781E+03 0.178E+02 -.117E+01 -.282E+02 0.127E-02 -.141E-02 0.112E-02 0.318E+02 0.779E+01 -.108E+04 -.529E+02 0.840E+01 0.111E+04 0.211E+02 -.162E+02 -.276E+02 -.119E-02 -.654E-03 0.263E-02 0.193E+01 0.207E+01 -.787E+03 0.148E+02 0.467E+00 0.814E+03 -.167E+02 -.254E+01 -.267E+02 -.133E-02 0.797E-03 -.146E-02 -.318E+02 0.884E+01 -.108E+04 0.532E+02 0.963E+01 0.110E+04 -.214E+02 -.184E+02 -.268E+02 0.397E-03 -.377E-02 0.157E-02 0.193E+01 0.207E+01 -.787E+03 0.148E+02 0.467E+00 0.814E+03 -.167E+02 -.254E+01 -.267E+02 -.133E-02 0.797E-03 -.146E-02 -.318E+02 0.884E+01 -.108E+04 0.532E+02 0.963E+01 0.110E+04 -.214E+02 -.184E+02 -.268E+02 0.397E-03 -.377E-02 0.157E-02 -.308E+02 -.356E+02 -.110E+04 0.562E+02 0.429E+02 0.107E+04 -.254E+02 -.728E+01 0.331E+02 -.216E-02 0.147E-02 0.523E-02 0.529E+01 -.105E+02 -.396E+03 -.399E+01 0.255E+02 0.420E+03 -.132E+01 -.151E+02 -.246E+02 0.140E-02 0.120E-02 -.311E-02 -.308E+02 -.356E+02 -.110E+04 0.562E+02 0.429E+02 0.107E+04 -.254E+02 -.728E+01 0.331E+02 -.216E-02 0.147E-02 0.523E-02 0.529E+01 -.105E+02 -.396E+03 -.399E+01 0.255E+02 0.420E+03 -.132E+01 -.151E+02 -.246E+02 0.140E-02 0.120E-02 -.311E-02 0.982E+01 -.532E+02 -.242E+02 -.115E+02 0.596E+02 0.293E+02 0.174E+01 -.639E+01 -.506E+01 -.177E-04 0.158E-04 -.249E-03 0.118E+01 0.117E+02 0.173E+03 0.555E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.640E-04 0.781E-04 0.617E-03 0.982E+01 -.532E+02 -.242E+02 -.115E+02 0.596E+02 0.293E+02 0.174E+01 -.639E+01 -.506E+01 -.177E-04 0.158E-04 -.249E-03 0.118E+01 0.117E+02 0.173E+03 0.555E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.640E-04 0.781E-04 0.617E-03 -.496E+02 0.319E+02 -.502E+01 0.558E+02 -.364E+02 0.834E+01 -.616E+01 0.448E+01 -.329E+01 -.175E-03 -.191E-04 -.290E-03 0.415E+02 -.235E+02 0.135E+03 -.469E+02 0.285E+02 -.137E+03 0.544E+01 -.501E+01 0.222E+01 -.288E-04 0.615E-04 0.490E-03 -.496E+02 0.319E+02 -.502E+01 0.558E+02 -.364E+02 0.834E+01 -.616E+01 0.448E+01 -.329E+01 -.175E-03 -.191E-04 -.290E-03 0.415E+02 -.235E+02 0.135E+03 -.469E+02 0.285E+02 -.137E+03 0.544E+01 -.501E+01 0.222E+01 -.288E-04 0.615E-04 0.490E-03 0.566E+02 0.523E+02 0.500E+02 -.629E+02 -.576E+02 -.522E+02 0.623E+01 0.520E+01 0.218E+01 0.253E-03 -.273E-04 0.132E-04 -.351E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.390E+01 -.267E+00 0.490E-04 0.216E-04 0.479E-03 0.566E+02 0.523E+02 0.500E+02 -.629E+02 -.576E+02 -.522E+02 0.623E+01 0.520E+01 0.218E+01 0.253E-03 -.273E-04 0.132E-04 -.351E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.390E+01 -.267E+00 0.490E-04 0.216E-04 0.479E-03 0.248E+02 -.565E+02 0.247E+02 -.278E+02 0.637E+02 -.255E+02 0.291E+01 -.719E+01 0.846E+00 -.172E-03 0.709E-04 -.204E-03 -.858E+01 0.219E+02 0.191E+03 0.917E+01 -.273E+02 -.195E+03 -.581E+00 0.543E+01 0.479E+01 0.834E-04 0.184E-03 0.568E-03 0.248E+02 -.565E+02 0.247E+02 -.278E+02 0.637E+02 -.255E+02 0.291E+01 -.719E+01 0.846E+00 -.172E-03 0.709E-04 -.204E-03 -.858E+01 0.219E+02 0.191E+03 0.917E+01 -.273E+02 -.195E+03 -.581E+00 0.543E+01 0.479E+01 0.834E-04 0.184E-03 0.568E-03 -.670E+02 -.217E+02 0.762E+02 0.740E+02 0.234E+02 -.794E+02 -.707E+01 -.172E+01 0.327E+01 -.897E-05 0.127E-03 0.294E-03 0.144E+01 -.255E+01 0.163E+03 -.487E+01 0.311E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 0.100E-03 -.675E-04 0.666E-03 -.670E+02 -.217E+02 0.762E+02 0.740E+02 0.234E+02 -.794E+02 -.707E+01 -.172E+01 0.327E+01 -.897E-05 0.127E-03 0.294E-03 0.144E+01 -.255E+01 0.163E+03 -.487E+01 0.311E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 0.100E-03 -.675E-04 0.666E-03 0.298E+02 0.256E+02 0.822E+02 -.319E+02 -.294E+02 -.860E+02 0.217E+01 0.376E+01 0.382E+01 -.148E-03 0.780E-04 0.418E-03 -.595E+02 -.330E+02 0.114E+03 0.663E+02 0.370E+02 -.116E+03 -.685E+01 -.392E+01 0.159E+01 0.243E-04 -.141E-04 0.470E-03 0.298E+02 0.256E+02 0.822E+02 -.319E+02 -.294E+02 -.860E+02 0.217E+01 0.376E+01 0.382E+01 -.148E-03 0.780E-04 0.418E-03 -.595E+02 -.330E+02 0.114E+03 0.663E+02 0.370E+02 -.116E+03 -.685E+01 -.392E+01 0.159E+01 0.243E-04 -.141E-04 0.470E-03 0.305E+01 -.217E+02 -.400E+02 -.423E+01 0.260E+02 0.344E+02 0.118E+01 -.433E+01 0.568E+01 0.263E-04 -.130E-03 -.403E-03 0.152E+02 0.625E+02 -.149E+03 -.154E+02 -.697E+02 0.147E+03 0.243E+00 0.719E+01 0.244E+01 0.601E-04 0.128E-03 0.336E-03 0.305E+01 -.217E+02 -.400E+02 -.423E+01 0.260E+02 0.344E+02 0.118E+01 -.433E+01 0.568E+01 0.263E-04 -.130E-03 -.403E-03 0.152E+02 0.625E+02 -.149E+03 -.154E+02 -.697E+02 0.147E+03 0.243E+00 0.719E+01 0.244E+01 0.601E-04 0.128E-03 0.336E-03 -.493E+02 0.129E+02 -.104E+03 0.556E+02 -.169E+02 0.102E+03 -.626E+01 0.392E+01 0.139E+01 -.168E-03 0.523E-05 -.137E-03 -.519E+02 -.205E+02 -.149E+03 0.582E+02 0.230E+02 0.146E+03 -.635E+01 -.251E+01 0.313E+01 0.619E-04 0.137E-04 0.235E-03 -.493E+02 0.129E+02 -.104E+03 0.556E+02 -.169E+02 0.102E+03 -.626E+01 0.392E+01 0.139E+01 -.168E-03 0.523E-05 -.137E-03 -.519E+02 -.205E+02 -.149E+03 0.582E+02 0.230E+02 0.146E+03 -.635E+01 -.251E+01 0.313E+01 0.619E-04 0.137E-04 0.235E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 -.103E-03 -.545E-04 -.283E-03 0.512E+02 -.163E+02 -.144E+03 -.576E+02 0.186E+02 0.141E+03 0.642E+01 -.225E+01 0.333E+01 -.301E-03 -.835E-04 0.850E-04 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 -.103E-03 -.545E-04 -.283E-03 0.512E+02 -.163E+02 -.144E+03 -.576E+02 0.186E+02 0.141E+03 0.642E+01 -.225E+01 0.333E+01 -.301E-03 -.835E-04 0.850E-04 -.360E+01 -.134E+02 -.493E+02 0.468E+01 0.172E+02 0.441E+02 -.112E+01 -.379E+01 0.517E+01 0.160E-05 0.518E-04 -.497E-03 -.134E+02 0.669E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.148E+00 0.759E+01 0.193E+01 -.870E-04 -.178E-03 0.323E-03 -.360E+01 -.134E+02 -.493E+02 0.468E+01 0.172E+02 0.441E+02 -.112E+01 -.379E+01 0.517E+01 0.160E-05 0.518E-04 -.497E-03 -.134E+02 0.669E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.148E+00 0.759E+01 0.193E+01 -.870E-04 -.178E-03 0.323E-03 0.642E+02 -.496E+02 -.211E+03 -.707E+02 0.545E+02 0.213E+03 0.651E+01 -.492E+01 -.223E+01 0.816E-04 0.422E-04 0.758E-03 0.380E+02 0.107E+02 -.496E+01 -.446E+02 -.123E+02 0.980E+00 0.664E+01 0.161E+01 0.394E+01 0.337E-04 0.881E-04 -.650E-03 0.642E+02 -.496E+02 -.211E+03 -.707E+02 0.545E+02 0.213E+03 0.651E+01 -.492E+01 -.223E+01 0.816E-04 0.422E-04 0.758E-03 0.380E+02 0.107E+02 -.496E+01 -.446E+02 -.123E+02 0.980E+00 0.664E+01 0.161E+01 0.394E+01 0.337E-04 0.881E-04 -.650E-03 -.153E+02 0.528E+02 -.245E+03 0.168E+02 -.585E+02 0.251E+03 -.154E+01 0.572E+01 -.601E+01 0.890E-04 0.162E-03 0.789E-03 -.330E+02 0.218E+02 -.550E+01 0.393E+02 -.245E+02 0.155E+01 -.633E+01 0.266E+01 0.392E+01 -.156E-04 0.150E-03 -.571E-03 -.153E+02 0.528E+02 -.245E+03 0.168E+02 -.585E+02 0.251E+03 -.154E+01 0.572E+01 -.601E+01 0.890E-04 0.162E-03 0.789E-03 -.330E+02 0.218E+02 -.550E+01 0.393E+02 -.245E+02 0.155E+01 -.633E+01 0.266E+01 0.392E+01 -.156E-04 0.150E-03 -.571E-03 ----------------------------------------------------------------------------------------------- -.377E+01 0.421E+02 0.149E+03 -.114E-12 -.320E-13 -.345E-11 0.378E+01 -.421E+02 -.149E+03 -.756E-02 -.163E-01 0.277E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25559 -0.10658 15.12739 -0.013901 -0.007820 0.019557 3.34964 4.84371 15.12739 -0.013901 -0.007820 0.019557 6.97410 9.12921 21.22806 -0.010773 -0.004777 -0.001256 3.36887 4.17891 21.22806 -0.010773 -0.004777 -0.001256 3.26203 8.19940 19.00944 -0.043690 -0.006914 0.050055 3.79636 1.50443 12.62372 -0.010029 0.089355 -0.003855 6.86727 3.24911 19.00944 -0.043690 -0.006914 0.050055 0.19113 6.45472 12.62372 -0.010029 0.089355 -0.003855 0.89877 2.46050 18.77918 0.027861 -0.014395 -0.005326 6.29522 7.38081 12.29912 -0.001637 -0.000362 0.005451 4.50400 7.41079 18.77918 0.027861 -0.014395 -0.005326 2.68998 2.43051 12.29912 -0.001637 -0.000362 0.005451 3.35921 8.75206 20.47893 0.008279 -0.001221 -0.019602 3.89077 0.34357 11.77462 0.004512 -0.035732 -0.012225 6.96444 3.80177 20.47893 0.008279 -0.001221 -0.019602 0.28554 5.29386 11.77462 0.004512 -0.035732 -0.012225 3.11561 9.34098 18.13599 0.005877 0.019530 -0.019627 3.55279 0.99340 14.09602 0.002633 -0.027229 0.006384 6.72084 4.39069 18.13599 0.005877 0.019530 -0.019627 -0.05245 5.94370 14.09602 0.002633 -0.027229 0.006384 2.09988 7.28036 18.97082 0.009150 -0.008843 0.002025 5.09028 2.28499 12.69401 0.013959 -0.011112 0.006160 5.70512 2.33006 18.97082 0.009150 -0.008843 0.002025 1.48504 7.23529 12.69401 0.013959 -0.011112 0.006160 1.10667 0.61021 16.56383 -0.014175 0.014302 0.004432 5.40977 8.78434 14.20638 -0.004616 0.006633 -0.031756 4.71190 5.56050 16.56383 -0.014175 0.014302 0.004432 1.80454 3.83404 14.20638 -0.004616 0.006633 -0.031756 1.83842 5.22166 16.62826 0.046968 0.026715 0.016562 4.86830 4.59617 13.88835 0.014813 -0.005700 -0.016236 5.44366 0.27137 16.62826 0.046968 0.026715 0.016562 1.26307 9.54647 13.88835 0.014813 -0.005700 -0.016236 0.51831 7.70995 15.87166 0.026483 0.021816 0.001366 6.70487 1.89941 14.61774 0.022700 -0.002106 0.010449 4.12355 2.75965 15.87166 0.026483 0.021816 0.001366 3.09963 6.84971 14.61774 0.022700 -0.002106 0.010449 1.29389 0.58141 20.65279 -0.038741 0.017249 -0.027037 1.28124 7.88446 22.00679 -0.015594 0.022607 0.009934 4.89913 5.53171 20.65279 -0.038741 0.017249 -0.027037 4.88647 2.93417 22.00679 -0.015594 0.022607 0.009934 1.80417 5.50864 20.78878 0.000743 -0.010552 0.000536 1.85483 2.91504 21.98147 0.000260 0.037891 0.007575 5.40941 0.55834 20.78878 0.000743 -0.010552 0.000536 5.46006 7.86534 21.98147 0.000260 0.037891 0.007575 3.46700 5.10504 23.15662 0.014958 -0.020885 0.012737 3.31730 3.34854 19.41218 -0.017326 0.010753 -0.002058 7.07223 0.15474 23.15662 0.014958 -0.020885 0.012737 6.92254 8.29884 19.41218 -0.017326 0.010753 -0.002058 0.91702 1.34706 17.17156 0.010284 -0.014130 -0.005094 5.73832 8.25135 13.36864 0.002958 0.006245 0.014982 4.52225 6.29736 17.17156 0.010284 -0.014130 -0.005094 2.13308 3.30106 13.36864 0.002958 0.006245 0.014982 1.82867 0.09561 16.97137 0.016648 -0.009781 0.003336 4.71650 9.43093 13.91121 0.019844 -0.002076 0.013354 5.43391 5.04590 16.97137 0.016648 -0.009781 0.003336 1.11127 4.48064 13.91121 0.019844 -0.002076 0.013354 1.10570 4.63355 16.37255 -0.030378 -0.031557 -0.032492 5.71760 5.12534 13.91753 0.025339 0.014603 0.003096 4.71094 9.58385 16.37255 -0.030378 -0.031557 -0.032492 2.11237 0.17504 13.91753 0.025339 0.014603 0.003096 1.45182 6.12725 16.51081 0.006146 -0.024314 0.002154 4.96243 3.83970 13.23716 -0.000342 -0.015315 -0.002179 5.05706 1.17696 16.51081 0.006146 -0.024314 0.002154 1.35719 8.78999 13.23716 -0.000342 -0.015315 -0.002179 1.39237 7.91783 15.46333 -0.025198 -0.020051 0.017008 6.10053 2.00665 13.78030 -0.014725 0.003114 -0.007555 4.99760 2.96753 15.46333 -0.025198 -0.020051 0.017008 2.49530 6.95695 13.78030 -0.014725 0.003114 -0.007555 0.15792 7.03089 15.16435 0.001841 -0.003500 0.003833 0.32863 2.37785 14.41085 -0.008899 -0.000147 0.005425 3.76316 2.08060 15.16435 0.001841 -0.003500 0.003833 3.93386 7.32815 14.41085 -0.008899 -0.000147 0.005425 1.13823 1.17920 19.85892 -0.006725 -0.020337 0.020836 1.25781 6.94689 21.67495 -0.003947 -0.007934 -0.003987 4.74346 6.12950 19.85892 -0.006725 -0.020337 0.020836 4.86304 1.99660 21.67495 -0.003947 -0.007934 -0.003987 2.12058 0.06218 20.45565 0.012594 -0.017075 -0.003290 2.12233 8.20773 21.57886 0.015687 -0.003459 -0.010771 5.72582 5.01248 20.45565 0.012594 -0.017075 -0.003290 5.72756 3.25743 21.57886 0.015687 -0.003459 -0.010771 0.99387 4.96809 20.56433 -0.025456 -0.009882 -0.015284 1.01409 3.20220 21.53293 0.006387 0.012657 0.025033 4.59911 0.01780 20.56433 -0.025456 -0.009882 -0.015284 4.61932 8.15249 21.53293 0.006387 0.012657 0.025033 1.97119 6.10901 19.97801 -0.010564 0.004937 -0.013878 1.87038 1.96007 21.72400 -0.008419 -0.026772 -0.024095 5.57643 1.15871 19.97801 -0.010564 0.004937 -0.013878 5.47561 6.91037 21.72400 -0.008419 -0.026772 -0.024095 2.71292 5.65215 23.43375 -0.011411 0.024565 0.012574 2.49086 3.13840 18.91500 0.003330 0.008989 -0.000587 6.31815 0.70186 23.43375 -0.011411 0.024565 0.012574 6.09610 8.08869 18.91500 0.003330 0.008989 -0.000587 0.01431 -0.49610 23.86387 -0.018005 0.014791 -0.014349 0.49728 7.96121 18.91842 0.014295 0.007223 -0.002312 3.61955 4.45419 23.86387 -0.018005 0.014791 -0.014349 4.10251 3.01091 18.91842 0.014295 0.007223 -0.002312 ----------------------------------------------------------------------------------- total drift: 0.000388 0.001625 -0.002774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7610251403 eV energy without entropy= -504.7610251262 energy(sigma->0) = -504.76102513 d Force = 0.5168211E-03[-0.266E-04, 0.106E-02] d Energy = 0.5368986E-03-0.201E-04 d Force =-0.2842896E+01[-0.284E+01,-0.284E+01] d Ewald =-0.2842900E+01 0.387E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5613658E-03 (-0.3321335E-02) number of electron 319.9999999 magnetization augmentation part 24.2955609 magnetization free energy = -0.499447776673E+03 energy without entropy= -0.499447776658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5713160E-04 (-0.6676352E-04) number of electron 319.9999999 magnetization augmentation part 24.2955517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 0.9102 free energy = -0.499447833804E+03 energy without entropy= -0.499447833790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3438021E-05 (-0.1129060E-05) number of electron 319.9999999 magnetization augmentation part 24.2955517 magnetization free energy = -0.499447830366E+03 energy without entropy= -0.499447830352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6382 2 -41.6382 3 -44.6131 4 -44.6131 5-100.0900 6 -96.0046 7-100.0900 8 -96.0046 9 -79.8660 10 -75.6576 11 -79.8660 12 -75.6576 13 -80.1828 14 -75.2822 15 -80.1828 16 -75.2822 17 -79.4279 18 -76.1545 19 -79.4279 20 -76.1545 21 -79.7674 22 -75.9056 23 -79.7674 24 -75.9056 25 -78.5527 26 -77.0713 27 -78.5527 28 -77.0713 29 -78.3672 30 -76.6727 31 -78.3672 32 -76.6727 33 -77.5229 34 -77.2598 35 -77.5229 36 -77.2598 37 -80.7551 38 -80.7669 39 -80.7551 40 -80.7669 41 -80.7259 42 -80.5519 43 -80.7259 44 -80.5519 45 -81.6644 46 -79.9023 47 -81.6644 48 -79.9023 49 -42.4826 50 -39.3538 51 -42.4826 52 -39.3538 53 -42.3495 54 -40.4939 55 -42.3495 56 -40.4939 57 -42.2947 58 -39.8634 59 -42.2947 60 -39.8634 61 -41.7429 62 -39.7654 63 -41.7429 64 -39.7654 65 -41.3397 66 -39.7144 67 -41.3397 68 -39.7144 69 -39.9828 70 -40.9693 71 -39.9828 72 -40.9693 73 -43.7835 74 -44.1985 75 -43.7835 76 -44.1985 77 -44.1143 78 -44.1735 79 -44.1143 80 -44.1735 81 -44.0543 82 -44.0557 83 -44.0543 84 -44.0557 85 -43.4570 86 -44.0728 87 -43.4570 88 -44.0728 89 -45.5320 90 -43.2814 91 -45.5320 92 -43.2814 93 -45.4788 94 -43.2502 95 -45.4788 96 -43.2502 E-fermi : -1.7133 XC(G=0): -4.2466 alpha+bet : -3.1374 Fermi energy: -1.7132671660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5403 2.00000 2 -28.5227 2.00000 3 -26.3722 2.00000 4 -26.3626 2.00000 5 -25.7378 2.00000 6 -25.6487 2.00000 7 -25.5279 2.00000 8 -25.4508 2.00000 9 -25.4250 2.00000 10 -25.2025 2.00000 11 -25.0712 2.00000 12 -25.0266 2.00000 13 -24.6333 2.00000 14 -24.6250 2.00000 15 -24.4171 2.00000 16 -24.4042 2.00000 17 -24.3949 2.00000 18 -24.3840 2.00000 19 -24.3312 2.00000 20 -24.3221 2.00000 21 -24.1491 2.00000 22 -24.0453 2.00000 23 -23.3120 2.00000 24 -23.2901 2.00000 25 -23.0995 2.00000 26 -23.0989 2.00000 27 -22.1389 2.00000 28 -22.1377 2.00000 29 -21.8087 2.00000 30 -21.8006 2.00000 31 -21.5965 2.00000 32 -21.5150 2.00000 33 -21.3231 2.00000 34 -21.2129 2.00000 35 -20.3509 2.00000 36 -20.2954 2.00000 37 -20.2532 2.00000 38 -20.2218 2.00000 39 -20.0951 2.00000 40 -20.0184 2.00000 41 -14.8492 2.00000 42 -14.4547 2.00000 43 -14.2317 2.00000 44 -14.2083 2.00000 45 -13.8693 2.00000 46 -13.7400 2.00000 47 -13.4823 2.00000 48 -13.1439 2.00000 49 -12.9837 2.00000 50 -12.8748 2.00000 51 -12.8596 2.00000 52 -12.8198 2.00000 53 -12.6038 2.00000 54 -12.5842 2.00000 55 -12.0793 2.00000 56 -11.8520 2.00000 57 -11.7724 2.00000 58 -11.6289 2.00000 59 -11.5749 2.00000 60 -11.3440 2.00000 61 -11.3087 2.00000 62 -11.2313 2.00000 63 -10.9961 2.00000 64 -10.8059 2.00000 65 -10.8014 2.00000 66 -10.7492 2.00000 67 -10.6746 2.00000 68 -10.6723 2.00000 69 -10.5996 2.00000 70 -10.4734 2.00000 71 -10.4279 2.00000 72 -10.2351 2.00000 73 -10.1656 2.00000 74 -10.0541 2.00000 75 -10.0317 2.00000 76 -10.0250 2.00000 77 -9.9653 2.00000 78 -9.7624 2.00000 79 -9.7595 2.00000 80 -9.7558 2.00000 81 -9.7184 2.00000 82 -9.6111 2.00000 83 -9.6073 2.00000 84 -9.4796 2.00000 85 -9.1684 2.00000 86 -8.8865 2.00000 87 -8.7103 2.00000 88 -8.7055 2.00000 89 -8.5155 2.00000 90 -8.4963 2.00000 91 -8.4923 2.00000 92 -8.3662 2.00000 93 -8.3558 2.00000 94 -8.3360 2.00000 95 -8.2127 2.00000 96 -8.1369 2.00000 97 -8.0920 2.00000 98 -8.0462 2.00000 99 -7.9824 2.00000 100 -7.9799 2.00000 101 -7.9165 2.00000 102 -7.9130 2.00000 103 -7.8980 2.00000 104 -7.8460 2.00000 105 -7.8305 2.00000 106 -7.7840 2.00000 107 -7.7581 2.00000 108 -7.7429 2.00000 109 -7.7300 2.00000 110 -7.5230 2.00000 111 -7.4968 2.00000 112 -7.4521 2.00000 113 -7.4442 2.00000 114 -7.3016 2.00000 115 -7.1095 2.00000 116 -6.9211 2.00000 117 -6.8025 2.00000 118 -6.7572 2.00000 119 -6.7485 2.00000 120 -6.7132 2.00000 121 -6.7056 2.00000 122 -6.6874 2.00000 123 -6.4668 2.00000 124 -6.4667 2.00000 125 -6.3398 2.00000 126 -6.3181 2.00000 127 -6.2399 2.00000 128 -6.2376 2.00000 129 -6.1895 2.00000 130 -6.0409 2.00000 131 -6.0355 2.00000 132 -5.9860 2.00000 133 -5.3850 2.00000 134 -5.2946 2.00000 135 -5.2936 2.00000 136 -5.1895 2.00000 137 -4.9988 2.00000 138 -4.9364 2.00000 139 -4.8129 2.00000 140 -4.7403 2.00000 141 -4.4821 2.00000 142 -4.4719 2.00000 143 -4.4025 2.00000 144 -4.2604 2.00000 145 -4.2525 2.00000 146 -4.1293 2.00000 147 -3.9082 2.00000 148 -3.8816 2.00000 149 -3.7943 2.00000 150 -3.7744 2.00000 151 -3.6799 2.00000 152 -3.6585 2.00000 153 -3.5711 2.00000 154 -3.4297 2.00000 155 -2.4304 2.00000 156 -2.3699 2.00000 157 -2.2274 2.00000 158 -2.1242 2.00000 159 -1.9246 2.00000 160 -1.9005 2.00000 161 -1.5304 0.00000 162 -0.3317 0.00000 163 -0.0207 0.00000 164 0.3468 0.00000 165 1.0506 0.00000 166 1.2255 0.00000 167 1.4678 0.00000 168 1.8310 0.00000 169 1.9261 0.00000 170 1.9676 0.00000 171 1.9777 0.00000 172 2.1924 0.00000 173 2.4423 0.00000 174 2.5090 0.00000 175 2.6798 0.00000 176 2.7543 0.00000 177 2.8294 0.00000 178 2.9476 0.00000 179 2.9562 0.00000 180 2.9847 0.00000 181 2.9972 0.00000 182 3.1560 0.00000 183 3.1655 0.00000 184 3.2518 0.00000 185 3.3262 0.00000 186 3.4913 0.00000 187 3.5627 0.00000 188 3.7180 0.00000 189 3.7389 0.00000 190 3.7565 0.00000 191 3.7988 0.00000 192 3.9278 0.00000 193 4.1133 0.00000 194 4.1211 0.00000 195 4.1532 0.00000 196 4.2110 0.00000 197 4.2960 0.00000 198 4.4534 0.00000 199 4.4768 0.00000 200 4.6221 0.00000 201 4.7038 0.00000 202 4.8674 0.00000 203 4.9527 0.00000 204 4.9999 0.00000 205 5.1886 0.00000 206 5.2209 0.00000 207 5.2696 0.00000 208 5.2900 0.00000 209 5.3253 0.00000 210 5.3308 0.00000 211 5.4464 0.00000 212 5.4816 0.00000 213 5.5452 0.00000 214 5.5832 0.00000 215 5.6418 0.00000 216 5.6580 0.00000 217 5.7219 0.00000 218 5.7811 0.00000 219 5.7916 0.00000 220 5.8766 0.00000 221 5.8945 0.00000 222 5.9405 0.00000 223 5.9602 0.00000 224 6.0592 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5337 2.00000 2 -28.5248 2.00000 3 -26.3694 2.00000 4 -26.3646 2.00000 5 -25.7199 2.00000 6 -25.6768 2.00000 7 -25.5065 2.00000 8 -25.4693 2.00000 9 -25.3804 2.00000 10 -25.2691 2.00000 11 -25.0650 2.00000 12 -25.0436 2.00000 13 -24.6907 2.00000 14 -24.6778 2.00000 15 -24.4486 2.00000 16 -24.4352 2.00000 17 -24.4106 2.00000 18 -24.3996 2.00000 19 -24.2192 2.00000 20 -24.1857 2.00000 21 -24.1288 2.00000 22 -24.0502 2.00000 23 -23.3073 2.00000 24 -23.2962 2.00000 25 -23.0998 2.00000 26 -23.0995 2.00000 27 -22.1353 2.00000 28 -22.1343 2.00000 29 -21.8377 2.00000 30 -21.8367 2.00000 31 -21.5532 2.00000 32 -21.5113 2.00000 33 -21.2856 2.00000 34 -21.2342 2.00000 35 -20.3308 2.00000 36 -20.2991 2.00000 37 -20.2616 2.00000 38 -20.2493 2.00000 39 -20.0689 2.00000 40 -20.0310 2.00000 41 -14.8291 2.00000 42 -14.6556 2.00000 43 -14.2265 2.00000 44 -14.2143 2.00000 45 -13.8740 2.00000 46 -13.7932 2.00000 47 -13.3379 2.00000 48 -13.2945 2.00000 49 -13.1058 2.00000 50 -13.0306 2.00000 51 -12.7960 2.00000 52 -12.7646 2.00000 53 -12.5798 2.00000 54 -12.5190 2.00000 55 -11.9864 2.00000 56 -11.9262 2.00000 57 -11.5926 2.00000 58 -11.5156 2.00000 59 -11.4886 2.00000 60 -11.2923 2.00000 61 -11.2553 2.00000 62 -11.2316 2.00000 63 -10.9592 2.00000 64 -10.8348 2.00000 65 -10.8078 2.00000 66 -10.7548 2.00000 67 -10.7064 2.00000 68 -10.6425 2.00000 69 -10.5918 2.00000 70 -10.4989 2.00000 71 -10.3028 2.00000 72 -10.2272 2.00000 73 -10.1149 2.00000 74 -10.0708 2.00000 75 -10.0391 2.00000 76 -9.9875 2.00000 77 -9.9727 2.00000 78 -9.9541 2.00000 79 -9.7506 2.00000 80 -9.7365 2.00000 81 -9.6971 2.00000 82 -9.5916 2.00000 83 -9.5569 2.00000 84 -9.4569 2.00000 85 -9.1112 2.00000 86 -8.8808 2.00000 87 -8.8091 2.00000 88 -8.7235 2.00000 89 -8.5763 2.00000 90 -8.5514 2.00000 91 -8.4039 2.00000 92 -8.3773 2.00000 93 -8.3279 2.00000 94 -8.2862 2.00000 95 -8.2137 2.00000 96 -8.1265 2.00000 97 -8.0812 2.00000 98 -8.0776 2.00000 99 -8.0470 2.00000 100 -8.0406 2.00000 101 -8.0181 2.00000 102 -7.9823 2.00000 103 -7.9398 2.00000 104 -7.8334 2.00000 105 -7.8171 2.00000 106 -7.7666 2.00000 107 -7.7204 2.00000 108 -7.7160 2.00000 109 -7.6654 2.00000 110 -7.5082 2.00000 111 -7.4869 2.00000 112 -7.4745 2.00000 113 -7.4381 2.00000 114 -7.4312 2.00000 115 -7.0588 2.00000 116 -7.0196 2.00000 117 -6.8232 2.00000 118 -6.8051 2.00000 119 -6.7332 2.00000 120 -6.7166 2.00000 121 -6.6592 2.00000 122 -6.6091 2.00000 123 -6.4126 2.00000 124 -6.3958 2.00000 125 -6.3415 2.00000 126 -6.3411 2.00000 127 -6.2771 2.00000 128 -6.2145 2.00000 129 -6.1907 2.00000 130 -6.1606 2.00000 131 -6.1018 2.00000 132 -6.0778 2.00000 133 -5.3700 2.00000 134 -5.3305 2.00000 135 -5.2888 2.00000 136 -5.2047 2.00000 137 -4.9764 2.00000 138 -4.9392 2.00000 139 -4.7986 2.00000 140 -4.7674 2.00000 141 -4.4854 2.00000 142 -4.4745 2.00000 143 -4.3473 2.00000 144 -4.2923 2.00000 145 -4.2558 2.00000 146 -4.2056 2.00000 147 -3.9237 2.00000 148 -3.9158 2.00000 149 -3.7607 2.00000 150 -3.7505 2.00000 151 -3.6810 2.00000 152 -3.6806 2.00000 153 -3.5247 2.00000 154 -3.4549 2.00000 155 -2.4011 2.00000 156 -2.3727 2.00000 157 -2.1980 2.00000 158 -2.1470 2.00000 159 -1.9257 2.00000 160 -1.9144 2.00000 161 -1.1812 0.00000 162 -0.4630 0.00000 163 0.3233 0.00000 164 0.3749 0.00000 165 0.7747 0.00000 166 1.1178 0.00000 167 1.5393 0.00000 168 1.5755 0.00000 169 1.7423 0.00000 170 1.8540 0.00000 171 2.1695 0.00000 172 2.3321 0.00000 173 2.4356 0.00000 174 2.4673 0.00000 175 2.5878 0.00000 176 2.7089 0.00000 177 2.7545 0.00000 178 2.9034 0.00000 179 3.0353 0.00000 180 3.0780 0.00000 181 3.1403 0.00000 182 3.1488 0.00000 183 3.2687 0.00000 184 3.3406 0.00000 185 3.3620 0.00000 186 3.4730 0.00000 187 3.5062 0.00000 188 3.7068 0.00000 189 3.7280 0.00000 190 3.8321 0.00000 191 3.8760 0.00000 192 4.0476 0.00000 193 4.1459 0.00000 194 4.1875 0.00000 195 4.2477 0.00000 196 4.3598 0.00000 197 4.4801 0.00000 198 4.5172 0.00000 199 4.5882 0.00000 200 4.6335 0.00000 201 4.7795 0.00000 202 4.7977 0.00000 203 4.8801 0.00000 204 4.9573 0.00000 205 4.9824 0.00000 206 5.1125 0.00000 207 5.1398 0.00000 208 5.1888 0.00000 209 5.3020 0.00000 210 5.4138 0.00000 211 5.4152 0.00000 212 5.5044 0.00000 213 5.5134 0.00000 214 5.5301 0.00000 215 5.6311 0.00000 216 5.6428 0.00000 217 5.7512 0.00000 218 5.7842 0.00000 219 5.8078 0.00000 220 5.8388 0.00000 221 5.9212 0.00000 222 5.9259 0.00000 223 6.0121 0.00000 224 6.0207 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5315 2.00000 2 -28.5315 2.00000 3 -26.3673 2.00000 4 -26.3673 2.00000 5 -25.6876 2.00000 6 -25.6876 2.00000 7 -25.5467 2.00000 8 -25.5467 2.00000 9 -25.2310 2.00000 10 -25.2310 2.00000 11 -25.0853 2.00000 12 -25.0853 2.00000 13 -24.6274 2.00000 14 -24.6274 2.00000 15 -24.4061 2.00000 16 -24.4061 2.00000 17 -24.3938 2.00000 18 -24.3938 2.00000 19 -24.3277 2.00000 20 -24.3277 2.00000 21 -24.0925 2.00000 22 -24.0925 2.00000 23 -23.3014 2.00000 24 -23.3014 2.00000 25 -23.0994 2.00000 26 -23.0994 2.00000 27 -22.1383 2.00000 28 -22.1383 2.00000 29 -21.8061 2.00000 30 -21.8061 2.00000 31 -21.5531 2.00000 32 -21.5531 2.00000 33 -21.2723 2.00000 34 -21.2723 2.00000 35 -20.3191 2.00000 36 -20.3191 2.00000 37 -20.2370 2.00000 38 -20.2370 2.00000 39 -20.0578 2.00000 40 -20.0578 2.00000 41 -14.7038 2.00000 42 -14.7038 2.00000 43 -14.2209 2.00000 44 -14.2209 2.00000 45 -13.6364 2.00000 46 -13.6364 2.00000 47 -13.4399 2.00000 48 -13.4399 2.00000 49 -12.9273 2.00000 50 -12.9273 2.00000 51 -12.8506 2.00000 52 -12.8506 2.00000 53 -12.6314 2.00000 54 -12.6314 2.00000 55 -11.9200 2.00000 56 -11.9200 2.00000 57 -11.6369 2.00000 58 -11.6369 2.00000 59 -11.4888 2.00000 60 -11.4888 2.00000 61 -11.2913 2.00000 62 -11.2913 2.00000 63 -10.8850 2.00000 64 -10.8850 2.00000 65 -10.7643 2.00000 66 -10.7643 2.00000 67 -10.7304 2.00000 68 -10.7304 2.00000 69 -10.5918 2.00000 70 -10.5918 2.00000 71 -10.2950 2.00000 72 -10.2950 2.00000 73 -10.0917 2.00000 74 -10.0917 2.00000 75 -10.0105 2.00000 76 -10.0105 2.00000 77 -9.8481 2.00000 78 -9.8481 2.00000 79 -9.7320 2.00000 80 -9.7320 2.00000 81 -9.6864 2.00000 82 -9.6864 2.00000 83 -9.5715 2.00000 84 -9.5715 2.00000 85 -8.9815 2.00000 86 -8.9815 2.00000 87 -8.7100 2.00000 88 -8.7100 2.00000 89 -8.5196 2.00000 90 -8.5196 2.00000 91 -8.4542 2.00000 92 -8.4542 2.00000 93 -8.3398 2.00000 94 -8.3398 2.00000 95 -8.1587 2.00000 96 -8.1587 2.00000 97 -8.0656 2.00000 98 -8.0656 2.00000 99 -8.0336 2.00000 100 -8.0336 2.00000 101 -7.9444 2.00000 102 -7.9444 2.00000 103 -7.8575 2.00000 104 -7.8575 2.00000 105 -7.7649 2.00000 106 -7.7649 2.00000 107 -7.7377 2.00000 108 -7.7377 2.00000 109 -7.5465 2.00000 110 -7.5465 2.00000 111 -7.4773 2.00000 112 -7.4773 2.00000 113 -7.4273 2.00000 114 -7.4273 2.00000 115 -7.0653 2.00000 116 -7.0653 2.00000 117 -6.8590 2.00000 118 -6.8590 2.00000 119 -6.7177 2.00000 120 -6.7177 2.00000 121 -6.6638 2.00000 122 -6.6638 2.00000 123 -6.4200 2.00000 124 -6.4200 2.00000 125 -6.3139 2.00000 126 -6.3139 2.00000 127 -6.2177 2.00000 128 -6.2177 2.00000 129 -6.1447 2.00000 130 -6.1447 2.00000 131 -6.0198 2.00000 132 -6.0198 2.00000 133 -5.3164 2.00000 134 -5.3164 2.00000 135 -5.2308 2.00000 136 -5.2308 2.00000 137 -4.9834 2.00000 138 -4.9834 2.00000 139 -4.7726 2.00000 140 -4.7726 2.00000 141 -4.4638 2.00000 142 -4.4638 2.00000 143 -4.3060 2.00000 144 -4.3060 2.00000 145 -4.2393 2.00000 146 -4.2393 2.00000 147 -3.9129 2.00000 148 -3.9129 2.00000 149 -3.7532 2.00000 150 -3.7532 2.00000 151 -3.6981 2.00000 152 -3.6981 2.00000 153 -3.4927 2.00000 154 -3.4927 2.00000 155 -2.3918 2.00000 156 -2.3918 2.00000 157 -2.1752 2.00000 158 -2.1752 2.00000 159 -1.9185 2.00000 160 -1.9185 2.00000 161 -1.1116 0.00000 162 -1.1116 0.00000 163 0.3955 0.00000 164 0.3955 0.00000 165 1.2164 0.00000 166 1.2164 0.00000 167 1.5699 0.00000 168 1.5699 0.00000 169 1.8630 0.00000 170 1.8630 0.00000 171 2.1218 0.00000 172 2.1218 0.00000 173 2.4367 0.00000 174 2.4367 0.00000 175 2.6288 0.00000 176 2.6288 0.00000 177 2.8946 0.00000 178 2.8946 0.00000 179 3.0201 0.00000 180 3.0201 0.00000 181 3.0958 0.00000 182 3.0958 0.00000 183 3.2290 0.00000 184 3.2290 0.00000 185 3.3792 0.00000 186 3.3792 0.00000 187 3.5756 0.00000 188 3.5756 0.00000 189 3.7416 0.00000 190 3.7416 0.00000 191 3.9330 0.00000 192 3.9330 0.00000 193 4.2727 0.00000 194 4.2727 0.00000 195 4.4039 0.00000 196 4.4039 0.00000 197 4.4930 0.00000 198 4.4930 0.00000 199 4.5925 0.00000 200 4.5925 0.00000 201 4.7550 0.00000 202 4.7550 0.00000 203 4.9613 0.00000 204 4.9613 0.00000 205 4.9893 0.00000 206 4.9893 0.00000 207 5.1550 0.00000 208 5.1550 0.00000 209 5.1669 0.00000 210 5.1669 0.00000 211 5.4025 0.00000 212 5.4025 0.00000 213 5.5382 0.00000 214 5.5382 0.00000 215 5.5899 0.00000 216 5.5899 0.00000 217 5.6677 0.00000 218 5.6677 0.00000 219 5.7985 0.00000 220 5.7985 0.00000 221 5.8938 0.00000 222 5.8938 0.00000 223 5.9254 0.00000 224 5.9254 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5295 2.00000 2 -28.5291 2.00000 3 -26.3683 2.00000 4 -26.3655 2.00000 5 -25.6825 2.00000 6 -25.6709 2.00000 7 -25.5690 2.00000 8 -25.5609 2.00000 9 -25.2307 2.00000 10 -25.2064 2.00000 11 -25.1121 2.00000 12 -25.0931 2.00000 13 -24.6934 2.00000 14 -24.6929 2.00000 15 -24.4453 2.00000 16 -24.4341 2.00000 17 -24.4054 2.00000 18 -24.4047 2.00000 19 -24.2052 2.00000 20 -24.2052 2.00000 21 -24.0843 2.00000 22 -24.0813 2.00000 23 -23.3083 2.00000 24 -23.2948 2.00000 25 -23.1011 2.00000 26 -23.0989 2.00000 27 -22.1368 2.00000 28 -22.1329 2.00000 29 -21.8454 2.00000 30 -21.8345 2.00000 31 -21.5395 2.00000 32 -21.5099 2.00000 33 -21.2902 2.00000 34 -21.2389 2.00000 35 -20.3305 2.00000 36 -20.3027 2.00000 37 -20.2558 2.00000 38 -20.2522 2.00000 39 -20.0737 2.00000 40 -20.0255 2.00000 41 -14.7875 2.00000 42 -14.7310 2.00000 43 -14.2307 2.00000 44 -14.2115 2.00000 45 -13.7543 2.00000 46 -13.7299 2.00000 47 -13.4283 2.00000 48 -13.3681 2.00000 49 -13.1026 2.00000 50 -13.0624 2.00000 51 -12.8265 2.00000 52 -12.7480 2.00000 53 -12.5685 2.00000 54 -12.5531 2.00000 55 -11.8630 2.00000 56 -11.7790 2.00000 57 -11.6789 2.00000 58 -11.6498 2.00000 59 -11.4493 2.00000 60 -11.3277 2.00000 61 -11.3028 2.00000 62 -11.1333 2.00000 63 -10.9689 2.00000 64 -10.8584 2.00000 65 -10.7854 2.00000 66 -10.7814 2.00000 67 -10.7226 2.00000 68 -10.6583 2.00000 69 -10.6185 2.00000 70 -10.4678 2.00000 71 -10.2446 2.00000 72 -10.2416 2.00000 73 -10.0850 2.00000 74 -10.0809 2.00000 75 -10.0316 2.00000 76 -9.9749 2.00000 77 -9.9669 2.00000 78 -9.9421 2.00000 79 -9.7147 2.00000 80 -9.6915 2.00000 81 -9.6887 2.00000 82 -9.6597 2.00000 83 -9.5548 2.00000 84 -9.5312 2.00000 85 -9.0550 2.00000 86 -9.0067 2.00000 87 -8.7686 2.00000 88 -8.7481 2.00000 89 -8.6215 2.00000 90 -8.5559 2.00000 91 -8.4058 2.00000 92 -8.3883 2.00000 93 -8.3055 2.00000 94 -8.2867 2.00000 95 -8.1800 2.00000 96 -8.1646 2.00000 97 -8.1244 2.00000 98 -8.0961 2.00000 99 -8.0338 2.00000 100 -8.0211 2.00000 101 -7.9820 2.00000 102 -7.9767 2.00000 103 -7.8965 2.00000 104 -7.8557 2.00000 105 -7.7850 2.00000 106 -7.7585 2.00000 107 -7.6744 2.00000 108 -7.6705 2.00000 109 -7.5626 2.00000 110 -7.5570 2.00000 111 -7.5334 2.00000 112 -7.4507 2.00000 113 -7.4334 2.00000 114 -7.3871 2.00000 115 -7.1578 2.00000 116 -7.0214 2.00000 117 -6.9550 2.00000 118 -6.7613 2.00000 119 -6.7368 2.00000 120 -6.7007 2.00000 121 -6.6521 2.00000 122 -6.6482 2.00000 123 -6.4386 2.00000 124 -6.3921 2.00000 125 -6.3626 2.00000 126 -6.2663 2.00000 127 -6.2577 2.00000 128 -6.2292 2.00000 129 -6.1913 2.00000 130 -6.1647 2.00000 131 -6.0907 2.00000 132 -6.0808 2.00000 133 -5.3892 2.00000 134 -5.3116 2.00000 135 -5.2862 2.00000 136 -5.1774 2.00000 137 -4.9917 2.00000 138 -4.9065 2.00000 139 -4.8079 2.00000 140 -4.8042 2.00000 141 -4.5190 2.00000 142 -4.4027 2.00000 143 -4.3631 2.00000 144 -4.3119 2.00000 145 -4.2357 2.00000 146 -4.2117 2.00000 147 -3.9235 2.00000 148 -3.9106 2.00000 149 -3.8111 2.00000 150 -3.7157 2.00000 151 -3.6923 2.00000 152 -3.6909 2.00000 153 -3.5020 2.00000 154 -3.4549 2.00000 155 -2.4087 2.00000 156 -2.3745 2.00000 157 -2.2075 2.00000 158 -2.1318 2.00000 159 -1.9272 2.00000 160 -1.9088 2.00000 161 -0.9178 0.00000 162 -0.7619 0.00000 163 0.1855 0.00000 164 0.3038 0.00000 165 0.8955 0.00000 166 1.0611 0.00000 167 1.5476 0.00000 168 1.6640 0.00000 169 2.0443 0.00000 170 2.0666 0.00000 171 2.0870 0.00000 172 2.2605 0.00000 173 2.4739 0.00000 174 2.5187 0.00000 175 2.6063 0.00000 176 2.6677 0.00000 177 2.8385 0.00000 178 2.8755 0.00000 179 2.9762 0.00000 180 3.1110 0.00000 181 3.1423 0.00000 182 3.1478 0.00000 183 3.2279 0.00000 184 3.2452 0.00000 185 3.3323 0.00000 186 3.3862 0.00000 187 3.6017 0.00000 188 3.6225 0.00000 189 3.6835 0.00000 190 3.7156 0.00000 191 3.8530 0.00000 192 3.8912 0.00000 193 4.1567 0.00000 194 4.1676 0.00000 195 4.3245 0.00000 196 4.3848 0.00000 197 4.4510 0.00000 198 4.4727 0.00000 199 4.6478 0.00000 200 4.6775 0.00000 201 4.7996 0.00000 202 4.8270 0.00000 203 4.8551 0.00000 204 4.9747 0.00000 205 4.9974 0.00000 206 5.0144 0.00000 207 5.0458 0.00000 208 5.2034 0.00000 209 5.2551 0.00000 210 5.3553 0.00000 211 5.3972 0.00000 212 5.4890 0.00000 213 5.5817 0.00000 214 5.5943 0.00000 215 5.6520 0.00000 216 5.6572 0.00000 217 5.6757 0.00000 218 5.7202 0.00000 219 5.7757 0.00000 220 5.8185 0.00000 221 5.8755 0.00000 222 5.8856 0.00000 223 5.9251 0.00000 224 6.0172 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.045 0.015 -0.003 0.005 -0.003 0.007 0.020 -0.013 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.011 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.045 0.001 0.011 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.013 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289246 Edisp (eV): -5.31359 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.66549 79001.52027-85541.22255 -393.95282 369.32139 320.19812 Hartree 83404.55389 83729.19718-77774.96598 -202.05776 187.51839 186.92420 E(xc) -1470.68330 -1470.21451 -1473.89892 -0.92642 0.92468 0.88694 Local ************************158949.70633 560.91010 -523.96042 -480.83385 n-local -843.01864 -835.68566 -856.91611 -3.14890 0.68696 1.01202 augment 206.88420 209.07015 220.06171 2.23027 -2.12149 -1.61169 Kinetic 6064.60380 6083.04189 6267.31154 37.16778 -31.90322 -27.73861 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69861 -6.43486 -5.82590 0.05368 -0.16349 0.02088 ------------------------------------------------------------------------------------- Total 3.44157 1.35352 -3.01124 0.27592 0.30280 -1.14200 in kB 2.97077 1.16836 -2.59931 0.23818 0.26138 -0.98577 external pressure = 0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.374E+01 0.237E+01 0.145E+03 -.320E+01 -.180E+01 -.146E+03 -.550E+00 -.602E+00 0.153E+01 0.283E-03 0.124E-03 0.896E-03 0.374E+01 0.237E+01 0.145E+03 -.320E+01 -.180E+01 -.146E+03 -.550E+00 -.602E+00 0.153E+01 0.283E-03 0.124E-03 0.896E-03 -.284E+00 0.558E+00 -.278E+03 0.292E-01 -.117E+01 0.277E+03 0.246E+00 0.620E+00 0.106E+01 0.177E-03 0.589E-03 0.246E-03 -.284E+00 0.558E+00 -.278E+03 0.292E-01 -.117E+01 0.277E+03 0.246E+00 0.620E+00 0.106E+01 0.177E-03 0.589E-03 0.246E-03 -.996E+01 -.772E+01 -.287E+03 0.854E+01 0.919E+01 0.282E+03 0.138E+01 -.148E+01 0.593E+01 -.383E-02 -.109E-02 0.174E-03 0.471E+01 0.309E+01 0.991E+03 -.591E+01 -.595E+01 -.997E+03 0.119E+01 0.293E+01 0.607E+01 -.126E-02 0.300E-02 0.503E-02 -.996E+01 -.772E+01 -.287E+03 0.854E+01 0.919E+01 0.282E+03 0.138E+01 -.148E+01 0.593E+01 -.383E-02 -.109E-02 0.174E-03 0.471E+01 0.309E+01 0.991E+03 -.591E+01 -.595E+01 -.997E+03 0.119E+01 0.293E+01 0.607E+01 -.126E-02 0.300E-02 0.503E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.338E-03 -.554E-02 -.197E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 0.227E-02 -.137E-02 0.591E-02 -.188E+03 0.109E+03 -.173E+03 0.223E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.338E-03 -.554E-02 -.197E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 0.227E-02 -.137E-02 0.591E-02 -.162E+02 -.900E+02 -.856E+03 0.182E+02 0.101E+03 0.886E+03 -.199E+01 -.109E+02 -.304E+02 -.394E-03 -.480E-02 0.801E-02 -.167E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.423E+02 0.328E+02 0.619E-03 -.412E-02 0.128E-02 -.162E+02 -.900E+02 -.856E+03 0.182E+02 0.101E+03 0.886E+03 -.199E+01 -.109E+02 -.304E+02 -.394E-03 -.480E-02 0.801E-02 -.167E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.337E+01 0.423E+02 0.328E+02 0.619E-03 -.412E-02 0.128E-02 0.957E+01 -.202E+03 0.357E+02 -.124E+02 0.243E+03 -.666E+02 0.289E+01 -.408E+02 0.308E+02 -.960E-02 -.512E-02 0.540E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.492E+01 0.132E+02 -.295E+02 -.258E-02 0.938E-02 0.146E-01 0.957E+01 -.202E+03 0.357E+02 -.124E+02 0.243E+03 -.666E+02 0.289E+01 -.408E+02 0.308E+02 -.960E-02 -.512E-02 0.540E-02 0.602E+02 0.989E+02 0.478E+03 -.652E+02 -.112E+03 -.449E+03 0.492E+01 0.132E+02 -.295E+02 -.258E-02 0.938E-02 0.146E-01 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.117E-03 -.146E-02 0.741E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.723E+01 -.882E-02 0.217E-02 0.336E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.767E+01 -.117E-03 -.146E-02 0.741E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.339E+02 -.201E+02 0.723E+01 -.882E-02 0.217E-02 0.336E-02 -.558E+01 -.147E+02 0.195E+03 -.950E+01 0.875E+01 -.230E+03 0.151E+02 0.598E+01 0.350E+02 -.145E-02 0.296E-02 -.118E-01 0.155E+02 0.278E+02 0.591E+03 -.629E+01 -.390E+02 -.564E+03 -.924E+01 0.113E+02 -.267E+02 -.385E-02 -.547E-02 0.108E-02 -.558E+01 -.147E+02 0.195E+03 -.950E+01 0.875E+01 -.230E+03 0.151E+02 0.598E+01 0.350E+02 -.145E-02 0.296E-02 -.118E-01 0.155E+02 0.278E+02 0.591E+03 -.629E+01 -.390E+02 -.564E+03 -.924E+01 0.113E+02 -.267E+02 -.385E-02 -.547E-02 0.108E-02 -.391E+02 0.412E+02 0.949E+02 0.756E+02 -.493E+02 -.770E+02 -.365E+02 0.808E+01 -.178E+02 -.889E-02 0.162E-01 -.126E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.718E+03 0.227E+02 -.679E+01 -.120E+02 -.112E-01 0.289E-02 0.599E-02 -.391E+02 0.412E+02 0.949E+02 0.756E+02 -.493E+02 -.770E+02 -.365E+02 0.808E+01 -.178E+02 -.889E-02 0.162E-01 -.126E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.718E+03 0.227E+02 -.679E+01 -.120E+02 -.112E-01 0.289E-02 0.599E-02 0.556E+02 -.307E+02 0.169E+03 -.757E+02 0.390E+02 -.137E+03 0.201E+02 -.821E+01 -.317E+02 0.440E-02 -.913E-02 0.254E-02 -.569E+02 -.891E+01 0.523E+03 0.433E+02 -.384E+01 -.496E+03 0.136E+02 0.127E+02 -.266E+02 -.577E-03 0.359E-02 0.543E-02 0.556E+02 -.307E+02 0.169E+03 -.757E+02 0.390E+02 -.137E+03 0.201E+02 -.821E+01 -.317E+02 0.440E-02 -.913E-02 0.254E-02 -.569E+02 -.891E+01 0.523E+03 0.433E+02 -.384E+01 -.496E+03 0.136E+02 0.127E+02 -.266E+02 -.577E-03 0.359E-02 0.543E-02 0.449E+01 -.743E+01 -.753E+03 -.223E+02 0.864E+01 0.781E+03 0.178E+02 -.118E+01 -.282E+02 -.620E-03 -.412E-02 -.197E-02 0.317E+02 0.781E+01 -.108E+04 -.529E+02 0.838E+01 0.111E+04 0.211E+02 -.162E+02 -.276E+02 0.166E-01 -.118E-02 -.201E-02 0.449E+01 -.743E+01 -.753E+03 -.223E+02 0.864E+01 0.781E+03 0.178E+02 -.118E+01 -.282E+02 -.620E-03 -.412E-02 -.197E-02 0.317E+02 0.781E+01 -.108E+04 -.529E+02 0.838E+01 0.111E+04 0.211E+02 -.162E+02 -.276E+02 0.166E-01 -.118E-02 -.201E-02 0.191E+01 0.206E+01 -.787E+03 0.148E+02 0.468E+00 0.814E+03 -.167E+02 -.253E+01 -.267E+02 0.808E-02 -.596E-03 0.413E-02 -.318E+02 0.883E+01 -.108E+04 0.532E+02 0.960E+01 0.110E+04 -.214E+02 -.184E+02 -.268E+02 -.487E-02 0.642E-02 0.455E-02 0.191E+01 0.206E+01 -.787E+03 0.148E+02 0.468E+00 0.814E+03 -.167E+02 -.253E+01 -.267E+02 0.808E-02 -.596E-03 0.413E-02 -.318E+02 0.883E+01 -.108E+04 0.532E+02 0.960E+01 0.110E+04 -.214E+02 -.184E+02 -.268E+02 -.487E-02 0.642E-02 0.455E-02 -.308E+02 -.356E+02 -.110E+04 0.561E+02 0.428E+02 0.107E+04 -.253E+02 -.722E+01 0.332E+02 0.999E-02 0.106E-01 -.113E-02 0.530E+01 -.104E+02 -.396E+03 -.399E+01 0.255E+02 0.420E+03 -.132E+01 -.151E+02 -.247E+02 0.247E-02 -.340E-02 -.278E-02 -.308E+02 -.356E+02 -.110E+04 0.561E+02 0.428E+02 0.107E+04 -.253E+02 -.722E+01 0.332E+02 0.999E-02 0.106E-01 -.113E-02 0.530E+01 -.104E+02 -.396E+03 -.399E+01 0.255E+02 0.420E+03 -.132E+01 -.151E+02 -.247E+02 0.247E-02 -.340E-02 -.278E-02 0.979E+01 -.532E+02 -.243E+02 -.115E+02 0.596E+02 0.293E+02 0.173E+01 -.640E+01 -.506E+01 -.391E-03 0.249E-03 -.741E-03 0.119E+01 0.117E+02 0.173E+03 0.537E+00 -.146E+02 -.178E+03 -.173E+01 0.286E+01 0.450E+01 -.112E-03 -.263E-03 0.939E-03 0.979E+01 -.532E+02 -.243E+02 -.115E+02 0.596E+02 0.293E+02 0.173E+01 -.640E+01 -.506E+01 -.391E-03 0.249E-03 -.741E-03 0.119E+01 0.117E+02 0.173E+03 0.537E+00 -.146E+02 -.178E+03 -.173E+01 0.286E+01 0.450E+01 -.112E-03 -.263E-03 0.939E-03 -.496E+02 0.319E+02 -.499E+01 0.558E+02 -.364E+02 0.831E+01 -.616E+01 0.448E+01 -.329E+01 -.147E-03 0.223E-04 -.559E-03 0.415E+02 -.235E+02 0.135E+03 -.469E+02 0.285E+02 -.137E+03 0.544E+01 -.501E+01 0.222E+01 -.894E-04 -.338E-03 0.907E-03 -.496E+02 0.319E+02 -.499E+01 0.558E+02 -.364E+02 0.831E+01 -.616E+01 0.448E+01 -.329E+01 -.147E-03 0.223E-04 -.559E-03 0.415E+02 -.235E+02 0.135E+03 -.469E+02 0.285E+02 -.137E+03 0.544E+01 -.501E+01 0.222E+01 -.894E-04 -.338E-03 0.907E-03 0.566E+02 0.523E+02 0.501E+02 -.628E+02 -.575E+02 -.523E+02 0.622E+01 0.519E+01 0.218E+01 -.594E-03 0.107E-02 -.971E-04 -.351E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.390E+01 -.268E+00 -.349E-03 0.700E-03 0.115E-02 0.566E+02 0.523E+02 0.501E+02 -.628E+02 -.575E+02 -.523E+02 0.622E+01 0.519E+01 0.218E+01 -.594E-03 0.107E-02 -.971E-04 -.351E+02 -.245E+02 0.114E+03 0.413E+02 0.284E+02 -.113E+03 -.609E+01 -.390E+01 -.268E+00 -.349E-03 0.700E-03 0.115E-02 0.248E+02 -.566E+02 0.247E+02 -.278E+02 0.637E+02 -.255E+02 0.291E+01 -.719E+01 0.846E+00 -.495E-03 0.569E-03 -.184E-03 -.856E+01 0.219E+02 0.191E+03 0.915E+01 -.273E+02 -.195E+03 -.578E+00 0.543E+01 0.478E+01 -.956E-03 0.126E-03 0.825E-03 0.248E+02 -.566E+02 0.247E+02 -.278E+02 0.637E+02 -.255E+02 0.291E+01 -.719E+01 0.846E+00 -.495E-03 0.569E-03 -.184E-03 -.856E+01 0.219E+02 0.191E+03 0.915E+01 -.273E+02 -.195E+03 -.578E+00 0.543E+01 0.478E+01 -.956E-03 0.126E-03 0.825E-03 -.670E+02 -.216E+02 0.762E+02 0.740E+02 0.233E+02 -.794E+02 -.707E+01 -.172E+01 0.327E+01 -.101E-03 -.769E-03 0.729E-03 0.144E+01 -.255E+01 0.163E+03 -.487E+01 0.310E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 0.556E-04 0.656E-04 0.115E-02 -.670E+02 -.216E+02 0.762E+02 0.740E+02 0.233E+02 -.794E+02 -.707E+01 -.172E+01 0.327E+01 -.101E-03 -.769E-03 0.729E-03 0.144E+01 -.255E+01 0.163E+03 -.487E+01 0.310E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 0.556E-04 0.656E-04 0.115E-02 0.298E+02 0.257E+02 0.822E+02 -.319E+02 -.295E+02 -.860E+02 0.217E+01 0.377E+01 0.382E+01 0.265E-03 -.640E-03 0.383E-03 -.595E+02 -.331E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.685E+01 -.392E+01 0.159E+01 0.237E-03 0.125E-03 0.724E-03 0.298E+02 0.257E+02 0.822E+02 -.319E+02 -.295E+02 -.860E+02 0.217E+01 0.377E+01 0.382E+01 0.265E-03 -.640E-03 0.383E-03 -.595E+02 -.331E+02 0.114E+03 0.664E+02 0.370E+02 -.116E+03 -.685E+01 -.392E+01 0.159E+01 0.237E-03 0.125E-03 0.724E-03 0.308E+01 -.217E+02 -.400E+02 -.426E+01 0.260E+02 0.343E+02 0.118E+01 -.433E+01 0.568E+01 -.200E-03 -.278E-03 -.350E-03 0.151E+02 0.625E+02 -.149E+03 -.154E+02 -.697E+02 0.147E+03 0.241E+00 0.719E+01 0.244E+01 0.124E-02 0.105E-03 0.772E-04 0.308E+01 -.217E+02 -.400E+02 -.426E+01 0.260E+02 0.343E+02 0.118E+01 -.433E+01 0.568E+01 -.200E-03 -.278E-03 -.350E-03 0.151E+02 0.625E+02 -.149E+03 -.154E+02 -.697E+02 0.147E+03 0.241E+00 0.719E+01 0.244E+01 0.124E-02 0.105E-03 0.772E-04 -.493E+02 0.130E+02 -.104E+03 0.555E+02 -.169E+02 0.102E+03 -.625E+01 0.392E+01 0.139E+01 -.294E-03 -.288E-03 -.689E-04 -.519E+02 -.205E+02 -.149E+03 0.583E+02 0.230E+02 0.146E+03 -.635E+01 -.251E+01 0.313E+01 0.419E-03 -.505E-03 0.279E-03 -.493E+02 0.130E+02 -.104E+03 0.555E+02 -.169E+02 0.102E+03 -.625E+01 0.392E+01 0.139E+01 -.294E-03 -.288E-03 -.689E-04 -.519E+02 -.205E+02 -.149E+03 0.583E+02 0.230E+02 0.146E+03 -.635E+01 -.251E+01 0.313E+01 0.419E-03 -.505E-03 0.279E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.500E-03 -.172E-03 0.509E-03 0.512E+02 -.163E+02 -.144E+03 -.577E+02 0.186E+02 0.141E+03 0.643E+01 -.225E+01 0.333E+01 -.472E-03 0.278E-03 0.586E-03 0.477E+02 0.158E+02 -.105E+03 -.537E+02 -.198E+02 0.104E+03 0.600E+01 0.398E+01 0.158E+01 0.500E-03 -.172E-03 0.509E-03 0.512E+02 -.163E+02 -.144E+03 -.577E+02 0.186E+02 0.141E+03 0.643E+01 -.225E+01 0.333E+01 -.472E-03 0.278E-03 0.586E-03 -.360E+01 -.134E+02 -.493E+02 0.468E+01 0.172E+02 0.442E+02 -.112E+01 -.379E+01 0.517E+01 0.635E-03 0.375E-03 0.102E-03 -.134E+02 0.668E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.147E+00 0.758E+01 0.193E+01 -.490E-03 0.251E-04 0.583E-03 -.360E+01 -.134E+02 -.493E+02 0.468E+01 0.172E+02 0.442E+02 -.112E+01 -.379E+01 0.517E+01 0.635E-03 0.375E-03 0.102E-03 -.134E+02 0.668E+02 -.155E+03 0.135E+02 -.745E+02 0.153E+03 -.147E+00 0.758E+01 0.193E+01 -.490E-03 0.251E-04 0.583E-03 0.642E+02 -.496E+02 -.211E+03 -.707E+02 0.546E+02 0.213E+03 0.650E+01 -.493E+01 -.223E+01 0.530E-03 0.460E-03 0.161E-03 0.380E+02 0.106E+02 -.493E+01 -.446E+02 -.123E+02 0.943E+00 0.664E+01 0.161E+01 0.395E+01 0.401E-03 -.240E-03 -.206E-03 0.642E+02 -.496E+02 -.211E+03 -.707E+02 0.546E+02 0.213E+03 0.650E+01 -.493E+01 -.223E+01 0.530E-03 0.460E-03 0.161E-03 0.380E+02 0.106E+02 -.493E+01 -.446E+02 -.123E+02 0.943E+00 0.664E+01 0.161E+01 0.395E+01 0.401E-03 -.240E-03 -.206E-03 -.153E+02 0.528E+02 -.245E+03 0.168E+02 -.585E+02 0.251E+03 -.154E+01 0.572E+01 -.602E+01 0.900E-03 0.451E-03 0.344E-03 -.330E+02 0.218E+02 -.551E+01 0.393E+02 -.244E+02 0.156E+01 -.633E+01 0.266E+01 0.392E+01 0.137E-03 -.119E-03 -.180E-03 -.153E+02 0.528E+02 -.245E+03 0.168E+02 -.585E+02 0.251E+03 -.154E+01 0.572E+01 -.602E+01 0.900E-03 0.451E-03 0.344E-03 -.330E+02 0.218E+02 -.551E+01 0.393E+02 -.244E+02 0.156E+01 -.633E+01 0.266E+01 0.392E+01 0.137E-03 -.119E-03 -.180E-03 ----------------------------------------------------------------------------------------------- -.371E+01 0.417E+02 0.149E+03 -.270E-12 0.227E-12 0.179E-11 0.373E+01 -.418E+02 -.149E+03 -.259E-01 0.230E-01 0.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25540 -0.10677 15.12772 -0.011010 -0.007477 0.015882 3.34984 4.84353 15.12772 -0.011010 -0.007477 0.015882 6.97377 9.12930 21.22802 -0.010899 -0.004863 -0.000351 3.36853 4.17901 21.22802 -0.010899 -0.004863 -0.000351 3.26188 8.19946 19.00923 -0.035028 -0.001493 0.048688 3.79634 1.50469 12.62383 -0.005217 0.076721 -0.013004 6.86711 3.24917 19.00923 -0.035028 -0.001493 0.048688 0.19110 6.45499 12.62383 -0.005217 0.076721 -0.013004 0.89874 2.46068 18.77923 0.026751 -0.015848 -0.005839 6.29517 7.38091 12.29905 -0.001586 0.003087 0.008236 4.50398 7.41098 18.77923 0.026751 -0.015848 -0.005839 2.68993 2.43062 12.29905 -0.001586 0.003087 0.008236 3.35906 8.75223 20.47864 0.005515 -0.001499 -0.017684 3.89075 0.34378 11.77463 0.004043 -0.031761 -0.011471 6.96430 3.80194 20.47864 0.005515 -0.001499 -0.017684 0.28551 5.29407 11.77463 0.004043 -0.031761 -0.011471 3.11597 9.34117 18.13573 0.003427 0.016009 -0.018111 3.55291 0.99313 14.09578 0.001895 -0.023065 0.011590 6.72121 4.39087 18.13573 0.003427 0.016009 -0.018111 -0.05232 5.94342 14.09578 0.001895 -0.023065 0.011590 2.09982 7.28043 18.97040 0.006271 -0.009219 0.001606 5.09053 2.28489 12.69405 0.009695 -0.008720 0.006772 5.70506 2.33014 18.97040 0.006271 -0.009219 0.001606 1.48530 7.23518 12.69405 0.009695 -0.008720 0.006772 1.10672 0.61005 16.56428 -0.009348 0.007308 0.003197 5.40993 8.78449 14.20650 -0.005131 0.005975 -0.037860 4.71196 5.56035 16.56428 -0.009348 0.007308 0.003197 1.80470 3.83420 14.20650 -0.005131 0.005975 -0.037860 1.83873 5.22114 16.62831 0.040607 0.016976 0.014509 4.86872 4.59604 13.88832 0.011162 -0.006802 -0.014730 5.44397 0.27084 16.62831 0.040607 0.016976 0.014509 1.26349 9.54633 13.88832 0.011162 -0.006802 -0.014730 0.51816 7.71018 15.87165 0.025752 0.022234 0.003014 6.70488 1.89924 14.61775 0.021301 -0.003841 0.013188 4.12340 2.75988 15.87165 0.025752 0.022234 0.003014 3.09965 6.84953 14.61775 0.021301 -0.003841 0.013188 1.29386 0.58148 20.65293 -0.037602 0.013124 -0.025214 1.28072 7.88452 22.00692 -0.013488 0.022280 0.009320 4.89910 5.53177 20.65293 -0.037602 0.013124 -0.025214 4.88595 2.93423 22.00692 -0.013488 0.022280 0.009320 1.80389 5.50875 20.78861 -0.001363 -0.010299 -0.000965 1.85490 2.91474 21.98134 0.001231 0.032327 0.007202 5.40912 0.55846 20.78861 -0.001363 -0.010299 -0.000965 5.46014 7.86504 21.98134 0.001231 0.032327 0.007202 3.46656 5.10477 23.15675 0.011055 -0.015508 0.011365 3.31732 3.34875 19.41219 -0.015079 0.009756 -0.005720 7.07179 0.15447 23.15675 0.011055 -0.015508 0.011365 6.92255 8.29904 19.41219 -0.015079 0.009756 -0.005720 0.91750 1.34690 17.17197 0.008983 -0.009679 -0.001834 5.73847 8.25144 13.36850 0.001826 0.008228 0.019329 4.52274 6.29720 17.17197 0.008983 -0.009679 -0.001834 2.13324 3.30114 13.36850 0.001826 0.008228 0.019329 1.82885 0.09526 16.97161 0.013829 -0.007036 0.001707 4.71677 9.43124 13.91109 0.021571 -0.004073 0.014653 5.43408 5.04555 16.97161 0.013829 -0.007036 0.001707 1.11154 4.48094 13.91109 0.021571 -0.004073 0.014653 1.10597 4.63325 16.37150 -0.024132 -0.027130 -0.029827 5.71794 5.12539 13.91760 0.025096 0.012471 0.001220 4.71121 9.58355 16.37150 -0.024132 -0.027130 -0.029827 2.11271 0.17510 13.91760 0.025096 0.012471 0.001220 1.45234 6.12668 16.51102 0.005235 -0.019850 0.002298 4.96258 3.83937 13.23713 0.001632 -0.011695 -0.000189 5.05757 1.17639 16.51102 0.005235 -0.019850 0.002298 1.35734 8.78967 13.23713 0.001632 -0.011695 -0.000189 1.39223 7.91782 15.46331 -0.023167 -0.019594 0.016485 6.10052 2.00646 13.78040 -0.014995 0.003403 -0.008714 4.99746 2.96753 15.46331 -0.023167 -0.019594 0.016485 2.49529 6.95676 13.78040 -0.014995 0.003403 -0.008714 0.15791 7.03095 15.16470 0.000464 -0.004337 0.002523 0.32849 2.37785 14.41098 -0.006591 0.001089 0.004455 3.76314 2.08066 15.16470 0.000464 -0.004337 0.002523 3.93372 7.32814 14.41098 -0.006591 0.001089 0.004455 1.13801 1.17899 19.85903 -0.006623 -0.017616 0.018240 1.25760 6.94693 21.67510 -0.004612 -0.007776 -0.004433 4.74324 6.12929 19.85903 -0.006623 -0.017616 0.018240 4.86284 1.99663 21.67510 -0.004612 -0.007776 -0.004433 2.12024 0.06173 20.45543 0.011855 -0.015126 -0.002259 2.12196 8.20787 21.57934 0.014711 -0.003703 -0.010632 5.72548 5.01203 20.45543 0.011855 -0.015126 -0.002259 5.72719 3.25758 21.57934 0.014711 -0.003703 -0.010632 0.99346 4.96826 20.56407 -0.023217 -0.009127 -0.014507 1.01415 3.20204 21.53306 0.004964 0.013268 0.024081 4.59870 0.01796 20.56407 -0.023217 -0.009127 -0.014507 4.61938 8.15234 21.53306 0.004964 0.013268 0.024081 1.97091 6.10921 19.97787 -0.010643 0.003616 -0.012744 1.87028 1.95968 21.72363 -0.008239 -0.021515 -0.023256 5.57614 1.15891 19.97787 -0.010643 0.003616 -0.012744 5.47551 6.90997 21.72363 -0.008239 -0.021515 -0.023256 2.71325 5.65297 23.43408 -0.008692 0.022236 0.011259 2.49100 3.13895 18.91462 0.003865 0.008899 0.000582 6.31849 0.70268 23.43408 -0.008692 0.022236 0.011259 6.09624 8.08924 18.91462 0.003865 0.008899 0.000582 0.01374 -0.49595 23.86429 -0.017265 0.011762 -0.011769 0.49744 7.96167 18.91831 0.011190 0.007883 -0.000291 3.61897 4.45435 23.86429 -0.017265 0.011762 -0.011769 4.10268 3.01138 18.91831 0.011190 0.007883 -0.000291 ----------------------------------------------------------------------------------- total drift: -0.001545 -0.002417 -0.000727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7614178353 eV energy without entropy= -504.7614178204 energy(sigma->0) = -504.76141783 d Force = 0.3952669E-03[ 0.370E-03, 0.421E-03] d Energy = 0.3926950E-03 0.257E-05 d Force =-0.3822799E+00[-0.382E+00,-0.383E+00] d Ewald =-0.3822798E+00-0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000393 1 .order -0.000395 -0.000421 -0.000370 (g-gl).g = 0.510E-02 g.g = 0.453E-02 gl.gl = 0.280E-02 g(Force) = 0.453E-02 g(Stress)= 0.000E+00 ortho =-0.506E-04 gamma = 1.81882 trial = 0.09477 opt step = 0.37908 (harmonic = 0.77659) maximal distance =0.00328790 next E = -504.762750 (d E = -0.00172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1046886E-02 (-0.2971620E-01) number of electron 320.0000000 magnetization augmentation part 24.2949021 magnetization free energy = -0.499448880691E+03 energy without entropy= -0.499448880673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4746769E-03 (-0.5871450E-03) number of electron 320.0000000 magnetization augmentation part 24.2949089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 0.8971 free energy = -0.499449355367E+03 energy without entropy= -0.499449355348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3492121E-04 (-0.1260273E-04) number of electron 320.0000000 magnetization augmentation part 24.2950312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 0.9767 1.6783 free energy = -0.499449320446E+03 energy without entropy= -0.499449320426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7676452E-05 (-0.9730761E-05) number of electron 320.0000000 magnetization augmentation part 24.2950312 magnetization free energy = -0.499449312770E+03 energy without entropy= -0.499449312748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6370 2 -41.6370 3 -44.6142 4 -44.6142 5-100.0892 6 -96.0031 7-100.0892 8 -96.0031 9 -79.8628 10 -75.6601 11 -79.8628 12 -75.6601 13 -80.1830 14 -75.2736 15 -80.1830 16 -75.2736 17 -79.4246 18 -76.1564 19 -79.4246 20 -76.1564 21 -79.7710 22 -75.9041 23 -79.7710 24 -75.9041 25 -78.5534 26 -77.0675 27 -78.5534 28 -77.0675 29 -78.3703 30 -76.6672 31 -78.3703 32 -76.6672 33 -77.5275 34 -77.2585 35 -77.5275 36 -77.2585 37 -80.7568 38 -80.7692 39 -80.7568 40 -80.7692 41 -80.7276 42 -80.5523 43 -80.7276 44 -80.5523 45 -81.6669 46 -79.9028 47 -81.6669 48 -79.9028 49 -42.4863 50 -39.3458 51 -42.4863 52 -39.3458 53 -42.3448 54 -40.4871 55 -42.3448 56 -40.4871 57 -42.2902 58 -39.8567 59 -42.2902 60 -39.8567 61 -41.7552 62 -39.7563 63 -41.7552 64 -39.7563 65 -41.3441 66 -39.7143 67 -41.3441 68 -39.7143 69 -39.9931 70 -40.9709 71 -39.9931 72 -40.9709 73 -43.7885 74 -44.2005 75 -43.7885 76 -44.2005 77 -44.1123 78 -44.1786 79 -44.1123 80 -44.1786 81 -44.0501 82 -44.0592 83 -44.0501 84 -44.0592 85 -43.4580 86 -44.0660 87 -43.4580 88 -44.0660 89 -45.5312 90 -43.2809 91 -45.5312 92 -43.2809 93 -45.4835 94 -43.2488 95 -45.4835 96 -43.2488 E-fermi : -1.7125 XC(G=0): -4.2521 alpha+bet : -3.1374 Fermi energy: -1.7125074675 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5399 2.00000 2 -28.5222 2.00000 3 -26.3739 2.00000 4 -26.3644 2.00000 5 -25.7387 2.00000 6 -25.6498 2.00000 7 -25.5295 2.00000 8 -25.4523 2.00000 9 -25.4247 2.00000 10 -25.2028 2.00000 11 -25.0711 2.00000 12 -25.0268 2.00000 13 -24.6321 2.00000 14 -24.6235 2.00000 15 -24.4160 2.00000 16 -24.4038 2.00000 17 -24.3939 2.00000 18 -24.3825 2.00000 19 -24.3316 2.00000 20 -24.3228 2.00000 21 -24.1483 2.00000 22 -24.0456 2.00000 23 -23.3126 2.00000 24 -23.2904 2.00000 25 -23.1028 2.00000 26 -23.1021 2.00000 27 -22.1443 2.00000 28 -22.1435 2.00000 29 -21.8090 2.00000 30 -21.8007 2.00000 31 -21.5914 2.00000 32 -21.5091 2.00000 33 -21.3160 2.00000 34 -21.2051 2.00000 35 -20.3476 2.00000 36 -20.2876 2.00000 37 -20.2535 2.00000 38 -20.2229 2.00000 39 -20.0946 2.00000 40 -20.0201 2.00000 41 -14.8481 2.00000 42 -14.4532 2.00000 43 -14.2341 2.00000 44 -14.2108 2.00000 45 -13.8689 2.00000 46 -13.7400 2.00000 47 -13.4822 2.00000 48 -13.1435 2.00000 49 -12.9848 2.00000 50 -12.8736 2.00000 51 -12.8578 2.00000 52 -12.8195 2.00000 53 -12.6037 2.00000 54 -12.5842 2.00000 55 -12.0804 2.00000 56 -11.8521 2.00000 57 -11.7726 2.00000 58 -11.6290 2.00000 59 -11.5752 2.00000 60 -11.3468 2.00000 61 -11.3123 2.00000 62 -11.2319 2.00000 63 -10.9959 2.00000 64 -10.8050 2.00000 65 -10.8026 2.00000 66 -10.7502 2.00000 67 -10.6752 2.00000 68 -10.6714 2.00000 69 -10.6000 2.00000 70 -10.4731 2.00000 71 -10.4287 2.00000 72 -10.2354 2.00000 73 -10.1669 2.00000 74 -10.0561 2.00000 75 -10.0318 2.00000 76 -10.0278 2.00000 77 -9.9666 2.00000 78 -9.7629 2.00000 79 -9.7610 2.00000 80 -9.7522 2.00000 81 -9.7148 2.00000 82 -9.6101 2.00000 83 -9.6079 2.00000 84 -9.4795 2.00000 85 -9.1691 2.00000 86 -8.8871 2.00000 87 -8.7092 2.00000 88 -8.7056 2.00000 89 -8.5166 2.00000 90 -8.4975 2.00000 91 -8.4925 2.00000 92 -8.3670 2.00000 93 -8.3555 2.00000 94 -8.3368 2.00000 95 -8.2136 2.00000 96 -8.1368 2.00000 97 -8.0936 2.00000 98 -8.0466 2.00000 99 -7.9829 2.00000 100 -7.9803 2.00000 101 -7.9176 2.00000 102 -7.9137 2.00000 103 -7.8986 2.00000 104 -7.8467 2.00000 105 -7.8313 2.00000 106 -7.7843 2.00000 107 -7.7597 2.00000 108 -7.7430 2.00000 109 -7.7301 2.00000 110 -7.5233 2.00000 111 -7.4982 2.00000 112 -7.4532 2.00000 113 -7.4447 2.00000 114 -7.3023 2.00000 115 -7.1101 2.00000 116 -6.9225 2.00000 117 -6.8002 2.00000 118 -6.7557 2.00000 119 -6.7459 2.00000 120 -6.7128 2.00000 121 -6.7017 2.00000 122 -6.6874 2.00000 123 -6.4665 2.00000 124 -6.4637 2.00000 125 -6.3391 2.00000 126 -6.3176 2.00000 127 -6.2383 2.00000 128 -6.2366 2.00000 129 -6.1892 2.00000 130 -6.0405 2.00000 131 -6.0332 2.00000 132 -5.9851 2.00000 133 -5.3850 2.00000 134 -5.2960 2.00000 135 -5.2945 2.00000 136 -5.1913 2.00000 137 -5.0014 2.00000 138 -4.9391 2.00000 139 -4.8120 2.00000 140 -4.7385 2.00000 141 -4.4805 2.00000 142 -4.4699 2.00000 143 -4.4024 2.00000 144 -4.2600 2.00000 145 -4.2519 2.00000 146 -4.1284 2.00000 147 -3.9047 2.00000 148 -3.8789 2.00000 149 -3.7918 2.00000 150 -3.7742 2.00000 151 -3.6783 2.00000 152 -3.6568 2.00000 153 -3.5670 2.00000 154 -3.4261 2.00000 155 -2.4312 2.00000 156 -2.3709 2.00000 157 -2.2216 2.00000 158 -2.1195 2.00000 159 -1.9214 2.00000 160 -1.8972 2.00000 161 -1.5323 0.00000 162 -0.3334 0.00000 163 -0.0218 0.00000 164 0.3451 0.00000 165 1.0479 0.00000 166 1.2245 0.00000 167 1.4678 0.00000 168 1.8286 0.00000 169 1.9246 0.00000 170 1.9661 0.00000 171 1.9781 0.00000 172 2.1923 0.00000 173 2.4409 0.00000 174 2.5057 0.00000 175 2.6788 0.00000 176 2.7576 0.00000 177 2.8304 0.00000 178 2.9457 0.00000 179 2.9566 0.00000 180 2.9826 0.00000 181 2.9941 0.00000 182 3.1546 0.00000 183 3.1616 0.00000 184 3.2521 0.00000 185 3.3254 0.00000 186 3.4903 0.00000 187 3.5574 0.00000 188 3.7158 0.00000 189 3.7316 0.00000 190 3.7544 0.00000 191 3.7985 0.00000 192 3.9276 0.00000 193 4.1108 0.00000 194 4.1201 0.00000 195 4.1528 0.00000 196 4.2100 0.00000 197 4.2934 0.00000 198 4.4454 0.00000 199 4.4697 0.00000 200 4.6193 0.00000 201 4.6991 0.00000 202 4.8653 0.00000 203 4.9502 0.00000 204 4.9972 0.00000 205 5.1868 0.00000 206 5.2192 0.00000 207 5.2678 0.00000 208 5.2841 0.00000 209 5.3195 0.00000 210 5.3227 0.00000 211 5.4425 0.00000 212 5.4792 0.00000 213 5.5444 0.00000 214 5.5820 0.00000 215 5.6371 0.00000 216 5.6498 0.00000 217 5.7158 0.00000 218 5.7796 0.00000 219 5.7892 0.00000 220 5.8742 0.00000 221 5.8933 0.00000 222 5.9383 0.00000 223 5.9540 0.00000 224 6.0580 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5333 2.00000 2 -28.5244 2.00000 3 -26.3711 2.00000 4 -26.3663 2.00000 5 -25.7208 2.00000 6 -25.6778 2.00000 7 -25.5080 2.00000 8 -25.4708 2.00000 9 -25.3803 2.00000 10 -25.2693 2.00000 11 -25.0651 2.00000 12 -25.0437 2.00000 13 -24.6903 2.00000 14 -24.6771 2.00000 15 -24.4468 2.00000 16 -24.4334 2.00000 17 -24.4096 2.00000 18 -24.3985 2.00000 19 -24.2195 2.00000 20 -24.1867 2.00000 21 -24.1281 2.00000 22 -24.0504 2.00000 23 -23.3079 2.00000 24 -23.2966 2.00000 25 -23.1031 2.00000 26 -23.1027 2.00000 27 -22.1409 2.00000 28 -22.1401 2.00000 29 -21.8374 2.00000 30 -21.8362 2.00000 31 -21.5481 2.00000 32 -21.5059 2.00000 33 -21.2785 2.00000 34 -21.2267 2.00000 35 -20.3278 2.00000 36 -20.2929 2.00000 37 -20.2602 2.00000 38 -20.2495 2.00000 39 -20.0694 2.00000 40 -20.0325 2.00000 41 -14.8278 2.00000 42 -14.6541 2.00000 43 -14.2290 2.00000 44 -14.2168 2.00000 45 -13.8738 2.00000 46 -13.7931 2.00000 47 -13.3377 2.00000 48 -13.2937 2.00000 49 -13.1046 2.00000 50 -13.0301 2.00000 51 -12.7965 2.00000 52 -12.7642 2.00000 53 -12.5800 2.00000 54 -12.5194 2.00000 55 -11.9875 2.00000 56 -11.9268 2.00000 57 -11.5930 2.00000 58 -11.5171 2.00000 59 -11.4884 2.00000 60 -11.2929 2.00000 61 -11.2580 2.00000 62 -11.2321 2.00000 63 -10.9592 2.00000 64 -10.8355 2.00000 65 -10.8069 2.00000 66 -10.7538 2.00000 67 -10.7072 2.00000 68 -10.6433 2.00000 69 -10.5928 2.00000 70 -10.4990 2.00000 71 -10.3038 2.00000 72 -10.2275 2.00000 73 -10.1170 2.00000 74 -10.0729 2.00000 75 -10.0417 2.00000 76 -9.9883 2.00000 77 -9.9732 2.00000 78 -9.9549 2.00000 79 -9.7471 2.00000 80 -9.7332 2.00000 81 -9.6981 2.00000 82 -9.5924 2.00000 83 -9.5562 2.00000 84 -9.4564 2.00000 85 -9.1117 2.00000 86 -8.8806 2.00000 87 -8.8089 2.00000 88 -8.7235 2.00000 89 -8.5775 2.00000 90 -8.5520 2.00000 91 -8.4052 2.00000 92 -8.3783 2.00000 93 -8.3286 2.00000 94 -8.2867 2.00000 95 -8.2140 2.00000 96 -8.1271 2.00000 97 -8.0815 2.00000 98 -8.0782 2.00000 99 -8.0472 2.00000 100 -8.0412 2.00000 101 -8.0192 2.00000 102 -7.9831 2.00000 103 -7.9407 2.00000 104 -7.8346 2.00000 105 -7.8172 2.00000 106 -7.7668 2.00000 107 -7.7212 2.00000 108 -7.7159 2.00000 109 -7.6661 2.00000 110 -7.5085 2.00000 111 -7.4877 2.00000 112 -7.4754 2.00000 113 -7.4387 2.00000 114 -7.4318 2.00000 115 -7.0590 2.00000 116 -7.0194 2.00000 117 -6.8214 2.00000 118 -6.8034 2.00000 119 -6.7327 2.00000 120 -6.7164 2.00000 121 -6.6579 2.00000 122 -6.6081 2.00000 123 -6.4116 2.00000 124 -6.3927 2.00000 125 -6.3404 2.00000 126 -6.3399 2.00000 127 -6.2767 2.00000 128 -6.2131 2.00000 129 -6.1895 2.00000 130 -6.1589 2.00000 131 -6.1011 2.00000 132 -6.0761 2.00000 133 -5.3706 2.00000 134 -5.3315 2.00000 135 -5.2900 2.00000 136 -5.2061 2.00000 137 -4.9791 2.00000 138 -4.9417 2.00000 139 -4.7979 2.00000 140 -4.7664 2.00000 141 -4.4836 2.00000 142 -4.4729 2.00000 143 -4.3470 2.00000 144 -4.2920 2.00000 145 -4.2550 2.00000 146 -4.2046 2.00000 147 -3.9208 2.00000 148 -3.9126 2.00000 149 -3.7596 2.00000 150 -3.7485 2.00000 151 -3.6791 2.00000 152 -3.6789 2.00000 153 -3.5210 2.00000 154 -3.4513 2.00000 155 -2.4020 2.00000 156 -2.3737 2.00000 157 -2.1926 2.00000 158 -2.1421 2.00000 159 -1.9224 2.00000 160 -1.9111 2.00000 161 -1.1833 0.00000 162 -0.4656 0.00000 163 0.3223 0.00000 164 0.3749 0.00000 165 0.7717 0.00000 166 1.1167 0.00000 167 1.5358 0.00000 168 1.5755 0.00000 169 1.7430 0.00000 170 1.8537 0.00000 171 2.1674 0.00000 172 2.3328 0.00000 173 2.4349 0.00000 174 2.4667 0.00000 175 2.5858 0.00000 176 2.7088 0.00000 177 2.7528 0.00000 178 2.9017 0.00000 179 3.0360 0.00000 180 3.0772 0.00000 181 3.1379 0.00000 182 3.1497 0.00000 183 3.2682 0.00000 184 3.3408 0.00000 185 3.3607 0.00000 186 3.4680 0.00000 187 3.5064 0.00000 188 3.7044 0.00000 189 3.7269 0.00000 190 3.8276 0.00000 191 3.8740 0.00000 192 4.0466 0.00000 193 4.1449 0.00000 194 4.1835 0.00000 195 4.2411 0.00000 196 4.3590 0.00000 197 4.4760 0.00000 198 4.5145 0.00000 199 4.5834 0.00000 200 4.6321 0.00000 201 4.7752 0.00000 202 4.7938 0.00000 203 4.8773 0.00000 204 4.9554 0.00000 205 4.9806 0.00000 206 5.1078 0.00000 207 5.1276 0.00000 208 5.1857 0.00000 209 5.2986 0.00000 210 5.4131 0.00000 211 5.4131 0.00000 212 5.5011 0.00000 213 5.5083 0.00000 214 5.5258 0.00000 215 5.6268 0.00000 216 5.6277 0.00000 217 5.7467 0.00000 218 5.7816 0.00000 219 5.8036 0.00000 220 5.8337 0.00000 221 5.9193 0.00000 222 5.9224 0.00000 223 6.0087 0.00000 224 6.0150 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5311 2.00000 2 -28.5311 2.00000 3 -26.3691 2.00000 4 -26.3691 2.00000 5 -25.6885 2.00000 6 -25.6885 2.00000 7 -25.5478 2.00000 8 -25.5478 2.00000 9 -25.2316 2.00000 10 -25.2316 2.00000 11 -25.0852 2.00000 12 -25.0852 2.00000 13 -24.6260 2.00000 14 -24.6260 2.00000 15 -24.4051 2.00000 16 -24.4051 2.00000 17 -24.3928 2.00000 18 -24.3928 2.00000 19 -24.3281 2.00000 20 -24.3281 2.00000 21 -24.0924 2.00000 22 -24.0924 2.00000 23 -23.3019 2.00000 24 -23.3019 2.00000 25 -23.1027 2.00000 26 -23.1027 2.00000 27 -22.1439 2.00000 28 -22.1439 2.00000 29 -21.8063 2.00000 30 -21.8063 2.00000 31 -21.5477 2.00000 32 -21.5477 2.00000 33 -21.2650 2.00000 34 -21.2650 2.00000 35 -20.3134 2.00000 36 -20.3134 2.00000 37 -20.2374 2.00000 38 -20.2374 2.00000 39 -20.0587 2.00000 40 -20.0587 2.00000 41 -14.7026 2.00000 42 -14.7026 2.00000 43 -14.2235 2.00000 44 -14.2235 2.00000 45 -13.6362 2.00000 46 -13.6362 2.00000 47 -13.4392 2.00000 48 -13.4392 2.00000 49 -12.9283 2.00000 50 -12.9283 2.00000 51 -12.8490 2.00000 52 -12.8490 2.00000 53 -12.6314 2.00000 54 -12.6314 2.00000 55 -11.9204 2.00000 56 -11.9204 2.00000 57 -11.6374 2.00000 58 -11.6374 2.00000 59 -11.4891 2.00000 60 -11.4891 2.00000 61 -11.2939 2.00000 62 -11.2939 2.00000 63 -10.8851 2.00000 64 -10.8851 2.00000 65 -10.7647 2.00000 66 -10.7647 2.00000 67 -10.7303 2.00000 68 -10.7303 2.00000 69 -10.5931 2.00000 70 -10.5931 2.00000 71 -10.2952 2.00000 72 -10.2952 2.00000 73 -10.0933 2.00000 74 -10.0933 2.00000 75 -10.0108 2.00000 76 -10.0108 2.00000 77 -9.8490 2.00000 78 -9.8490 2.00000 79 -9.7335 2.00000 80 -9.7335 2.00000 81 -9.6838 2.00000 82 -9.6838 2.00000 83 -9.5698 2.00000 84 -9.5698 2.00000 85 -8.9823 2.00000 86 -8.9823 2.00000 87 -8.7106 2.00000 88 -8.7106 2.00000 89 -8.5208 2.00000 90 -8.5208 2.00000 91 -8.4549 2.00000 92 -8.4549 2.00000 93 -8.3399 2.00000 94 -8.3399 2.00000 95 -8.1591 2.00000 96 -8.1591 2.00000 97 -8.0656 2.00000 98 -8.0656 2.00000 99 -8.0340 2.00000 100 -8.0340 2.00000 101 -7.9453 2.00000 102 -7.9453 2.00000 103 -7.8587 2.00000 104 -7.8587 2.00000 105 -7.7659 2.00000 106 -7.7659 2.00000 107 -7.7384 2.00000 108 -7.7384 2.00000 109 -7.5460 2.00000 110 -7.5460 2.00000 111 -7.4777 2.00000 112 -7.4777 2.00000 113 -7.4282 2.00000 114 -7.4282 2.00000 115 -7.0663 2.00000 116 -7.0663 2.00000 117 -6.8584 2.00000 118 -6.8584 2.00000 119 -6.7179 2.00000 120 -6.7179 2.00000 121 -6.6594 2.00000 122 -6.6594 2.00000 123 -6.4198 2.00000 124 -6.4198 2.00000 125 -6.3129 2.00000 126 -6.3129 2.00000 127 -6.2168 2.00000 128 -6.2168 2.00000 129 -6.1419 2.00000 130 -6.1419 2.00000 131 -6.0193 2.00000 132 -6.0193 2.00000 133 -5.3167 2.00000 134 -5.3167 2.00000 135 -5.2329 2.00000 136 -5.2329 2.00000 137 -4.9858 2.00000 138 -4.9858 2.00000 139 -4.7713 2.00000 140 -4.7713 2.00000 141 -4.4621 2.00000 142 -4.4621 2.00000 143 -4.3058 2.00000 144 -4.3058 2.00000 145 -4.2385 2.00000 146 -4.2385 2.00000 147 -3.9099 2.00000 148 -3.9099 2.00000 149 -3.7508 2.00000 150 -3.7508 2.00000 151 -3.6971 2.00000 152 -3.6971 2.00000 153 -3.4889 2.00000 154 -3.4889 2.00000 155 -2.3928 2.00000 156 -2.3928 2.00000 157 -2.1701 2.00000 158 -2.1701 2.00000 159 -1.9152 2.00000 160 -1.9152 2.00000 161 -1.1136 0.00000 162 -1.1136 0.00000 163 0.3944 0.00000 164 0.3944 0.00000 165 1.2151 0.00000 166 1.2151 0.00000 167 1.5672 0.00000 168 1.5672 0.00000 169 1.8623 0.00000 170 1.8623 0.00000 171 2.1219 0.00000 172 2.1219 0.00000 173 2.4361 0.00000 174 2.4361 0.00000 175 2.6279 0.00000 176 2.6279 0.00000 177 2.8957 0.00000 178 2.8957 0.00000 179 3.0179 0.00000 180 3.0179 0.00000 181 3.0940 0.00000 182 3.0940 0.00000 183 3.2277 0.00000 184 3.2277 0.00000 185 3.3776 0.00000 186 3.3776 0.00000 187 3.5728 0.00000 188 3.5728 0.00000 189 3.7345 0.00000 190 3.7345 0.00000 191 3.9312 0.00000 192 3.9312 0.00000 193 4.2705 0.00000 194 4.2705 0.00000 195 4.3978 0.00000 196 4.3978 0.00000 197 4.4895 0.00000 198 4.4895 0.00000 199 4.5913 0.00000 200 4.5913 0.00000 201 4.7528 0.00000 202 4.7528 0.00000 203 4.9602 0.00000 204 4.9602 0.00000 205 4.9831 0.00000 206 4.9831 0.00000 207 5.1544 0.00000 208 5.1544 0.00000 209 5.1648 0.00000 210 5.1648 0.00000 211 5.4014 0.00000 212 5.4014 0.00000 213 5.5352 0.00000 214 5.5352 0.00000 215 5.5889 0.00000 216 5.5889 0.00000 217 5.6652 0.00000 218 5.6652 0.00000 219 5.7951 0.00000 220 5.7951 0.00000 221 5.8897 0.00000 222 5.8897 0.00000 223 5.9207 0.00000 224 5.9207 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5290 2.00000 2 -28.5287 2.00000 3 -26.3700 2.00000 4 -26.3673 2.00000 5 -25.6837 2.00000 6 -25.6717 2.00000 7 -25.5702 2.00000 8 -25.5616 2.00000 9 -25.2318 2.00000 10 -25.2068 2.00000 11 -25.1120 2.00000 12 -25.0928 2.00000 13 -24.6934 2.00000 14 -24.6917 2.00000 15 -24.4434 2.00000 16 -24.4322 2.00000 17 -24.4044 2.00000 18 -24.4036 2.00000 19 -24.2063 2.00000 20 -24.2049 2.00000 21 -24.0834 2.00000 22 -24.0822 2.00000 23 -23.3089 2.00000 24 -23.2952 2.00000 25 -23.1044 2.00000 26 -23.1021 2.00000 27 -22.1426 2.00000 28 -22.1385 2.00000 29 -21.8447 2.00000 30 -21.8344 2.00000 31 -21.5349 2.00000 32 -21.5041 2.00000 33 -21.2834 2.00000 34 -21.2312 2.00000 35 -20.3278 2.00000 36 -20.2964 2.00000 37 -20.2534 2.00000 38 -20.2530 2.00000 39 -20.0752 2.00000 40 -20.0262 2.00000 41 -14.7861 2.00000 42 -14.7297 2.00000 43 -14.2332 2.00000 44 -14.2140 2.00000 45 -13.7529 2.00000 46 -13.7307 2.00000 47 -13.4296 2.00000 48 -13.3659 2.00000 49 -13.1018 2.00000 50 -13.0613 2.00000 51 -12.8268 2.00000 52 -12.7481 2.00000 53 -12.5691 2.00000 54 -12.5535 2.00000 55 -11.8636 2.00000 56 -11.7796 2.00000 57 -11.6791 2.00000 58 -11.6505 2.00000 59 -11.4504 2.00000 60 -11.3302 2.00000 61 -11.3028 2.00000 62 -11.1344 2.00000 63 -10.9687 2.00000 64 -10.8581 2.00000 65 -10.7848 2.00000 66 -10.7814 2.00000 67 -10.7229 2.00000 68 -10.6593 2.00000 69 -10.6193 2.00000 70 -10.4687 2.00000 71 -10.2452 2.00000 72 -10.2424 2.00000 73 -10.0856 2.00000 74 -10.0832 2.00000 75 -10.0331 2.00000 76 -9.9745 2.00000 77 -9.9684 2.00000 78 -9.9434 2.00000 79 -9.7116 2.00000 80 -9.6931 2.00000 81 -9.6900 2.00000 82 -9.6563 2.00000 83 -9.5524 2.00000 84 -9.5310 2.00000 85 -9.0560 2.00000 86 -9.0076 2.00000 87 -8.7688 2.00000 88 -8.7488 2.00000 89 -8.6220 2.00000 90 -8.5570 2.00000 91 -8.4064 2.00000 92 -8.3897 2.00000 93 -8.3065 2.00000 94 -8.2865 2.00000 95 -8.1805 2.00000 96 -8.1652 2.00000 97 -8.1246 2.00000 98 -8.0972 2.00000 99 -8.0341 2.00000 100 -8.0211 2.00000 101 -7.9820 2.00000 102 -7.9774 2.00000 103 -7.8975 2.00000 104 -7.8558 2.00000 105 -7.7860 2.00000 106 -7.7598 2.00000 107 -7.6757 2.00000 108 -7.6709 2.00000 109 -7.5621 2.00000 110 -7.5570 2.00000 111 -7.5332 2.00000 112 -7.4512 2.00000 113 -7.4340 2.00000 114 -7.3878 2.00000 115 -7.1578 2.00000 116 -7.0211 2.00000 117 -6.9565 2.00000 118 -6.7606 2.00000 119 -6.7369 2.00000 120 -6.7003 2.00000 121 -6.6473 2.00000 122 -6.6461 2.00000 123 -6.4387 2.00000 124 -6.3920 2.00000 125 -6.3618 2.00000 126 -6.2646 2.00000 127 -6.2562 2.00000 128 -6.2278 2.00000 129 -6.1901 2.00000 130 -6.1617 2.00000 131 -6.0890 2.00000 132 -6.0802 2.00000 133 -5.3904 2.00000 134 -5.3125 2.00000 135 -5.2873 2.00000 136 -5.1788 2.00000 137 -4.9939 2.00000 138 -4.9091 2.00000 139 -4.8070 2.00000 140 -4.8034 2.00000 141 -4.5169 2.00000 142 -4.4016 2.00000 143 -4.3626 2.00000 144 -4.3119 2.00000 145 -4.2343 2.00000 146 -4.2109 2.00000 147 -3.9204 2.00000 148 -3.9075 2.00000 149 -3.8086 2.00000 150 -3.7148 2.00000 151 -3.6906 2.00000 152 -3.6897 2.00000 153 -3.4988 2.00000 154 -3.4507 2.00000 155 -2.4103 2.00000 156 -2.3745 2.00000 157 -2.2017 2.00000 158 -2.1276 2.00000 159 -1.9239 2.00000 160 -1.9054 2.00000 161 -0.9200 0.00000 162 -0.7642 0.00000 163 0.1842 0.00000 164 0.3026 0.00000 165 0.8943 0.00000 166 1.0599 0.00000 167 1.5464 0.00000 168 1.6634 0.00000 169 2.0421 0.00000 170 2.0666 0.00000 171 2.0865 0.00000 172 2.2591 0.00000 173 2.4737 0.00000 174 2.5182 0.00000 175 2.6058 0.00000 176 2.6663 0.00000 177 2.8380 0.00000 178 2.8751 0.00000 179 2.9752 0.00000 180 3.1101 0.00000 181 3.1414 0.00000 182 3.1491 0.00000 183 3.2258 0.00000 184 3.2458 0.00000 185 3.3308 0.00000 186 3.3849 0.00000 187 3.5990 0.00000 188 3.6204 0.00000 189 3.6798 0.00000 190 3.7130 0.00000 191 3.8503 0.00000 192 3.8873 0.00000 193 4.1540 0.00000 194 4.1629 0.00000 195 4.3196 0.00000 196 4.3816 0.00000 197 4.4464 0.00000 198 4.4700 0.00000 199 4.6439 0.00000 200 4.6757 0.00000 201 4.7977 0.00000 202 4.8163 0.00000 203 4.8517 0.00000 204 4.9688 0.00000 205 4.9957 0.00000 206 5.0126 0.00000 207 5.0435 0.00000 208 5.1967 0.00000 209 5.2524 0.00000 210 5.3478 0.00000 211 5.3955 0.00000 212 5.4847 0.00000 213 5.5758 0.00000 214 5.5893 0.00000 215 5.6457 0.00000 216 5.6545 0.00000 217 5.6717 0.00000 218 5.7185 0.00000 219 5.7721 0.00000 220 5.8155 0.00000 221 5.8721 0.00000 222 5.8812 0.00000 223 5.9216 0.00000 224 6.0145 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.020 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289258 Edisp (eV): -5.31292 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78641.16738 79003.22353-85542.28533 -393.62216 369.90775 321.25272 Hartree 83405.95942 83730.75952-77776.70513 -201.86081 187.97716 187.12839 E(xc) -1470.67629 -1470.20081 -1473.88585 -0.92649 0.92983 0.88966 Local ************************158952.65771 560.36997 -524.91712 -481.81906 n-local -842.96821 -835.67325 -856.89960 -3.13176 0.67381 1.01143 augment 206.90481 209.05351 220.05029 2.23263 -2.13036 -1.62844 Kinetic 6064.83305 6082.80905 6267.13310 37.16365 -32.00163 -27.99522 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69578 -6.43508 -5.82804 0.05491 -0.16059 0.01922 ------------------------------------------------------------------------------------- Total 3.38224 1.27305 -3.02420 0.27995 0.27886 -1.14131 in kB 2.91956 1.09890 -2.61049 0.24165 0.24071 -0.98518 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+01 0.232E+01 0.145E+03 -.312E+01 -.175E+01 -.146E+03 -.535E+00 -.598E+00 0.152E+01 -.673E-03 -.129E-03 0.198E-02 0.366E+01 0.232E+01 0.145E+03 -.312E+01 -.175E+01 -.146E+03 -.535E+00 -.598E+00 0.152E+01 -.673E-03 -.129E-03 0.198E-02 -.274E+00 0.487E+00 -.278E+03 0.172E-01 -.111E+01 0.277E+03 0.247E+00 0.626E+00 0.106E+01 0.863E-03 -.453E-04 0.441E-03 -.274E+00 0.487E+00 -.278E+03 0.172E-01 -.111E+01 0.277E+03 0.247E+00 0.626E+00 0.106E+01 0.863E-03 -.453E-04 0.441E-03 -.970E+01 -.766E+01 -.287E+03 0.831E+01 0.914E+01 0.282E+03 0.138E+01 -.146E+01 0.592E+01 -.549E-02 0.254E-03 -.273E-02 0.475E+01 0.271E+01 0.991E+03 -.595E+01 -.560E+01 -.997E+03 0.120E+01 0.292E+01 0.605E+01 -.862E-03 0.615E-02 0.513E-02 -.970E+01 -.766E+01 -.287E+03 0.831E+01 0.914E+01 0.282E+03 0.138E+01 -.146E+01 0.592E+01 -.549E-02 0.254E-03 -.273E-02 0.475E+01 0.271E+01 0.991E+03 -.595E+01 -.560E+01 -.997E+03 0.120E+01 0.292E+01 0.605E+01 -.862E-03 0.615E-02 0.513E-02 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.299E-02 0.800E-03 -.437E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.189E+02 -.308E-02 0.113E-02 0.100E-02 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.163E+03 -.355E+02 0.221E+02 0.102E+02 -.299E-02 0.800E-03 -.437E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.189E+02 -.308E-02 0.113E-02 0.100E-02 -.162E+02 -.899E+02 -.856E+03 0.182E+02 0.101E+03 0.886E+03 -.202E+01 -.109E+02 -.304E+02 0.951E-03 -.109E-02 -.410E-03 -.166E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.190E-03 0.230E-02 0.674E-02 -.162E+02 -.899E+02 -.856E+03 0.182E+02 0.101E+03 0.886E+03 -.202E+01 -.109E+02 -.304E+02 0.951E-03 -.109E-02 -.410E-03 -.166E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.190E-03 0.230E-02 0.674E-02 0.937E+01 -.202E+03 0.358E+02 -.122E+02 0.243E+03 -.666E+02 0.280E+01 -.408E+02 0.308E+02 -.205E-02 0.904E-03 -.418E-03 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.490E+01 0.133E+02 -.295E+02 0.168E-03 0.118E-02 0.532E-02 0.937E+01 -.202E+03 0.358E+02 -.122E+02 0.243E+03 -.666E+02 0.280E+01 -.408E+02 0.308E+02 -.205E-02 0.904E-03 -.418E-03 0.602E+02 0.989E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.490E+01 0.133E+02 -.295E+02 0.168E-03 0.118E-02 0.532E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.769E+01 -.270E-02 -.310E-02 0.362E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 0.194E-02 0.797E-03 0.328E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.232E+03 0.342E+02 0.267E+02 0.769E+01 -.270E-02 -.310E-02 0.362E-03 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 0.194E-02 0.797E-03 0.328E-02 -.555E+01 -.148E+02 0.195E+03 -.956E+01 0.877E+01 -.230E+03 0.151E+02 0.599E+01 0.350E+02 -.164E-03 -.853E-03 0.109E-02 0.155E+02 0.279E+02 0.591E+03 -.631E+01 -.392E+02 -.564E+03 -.922E+01 0.113E+02 -.267E+02 -.142E-02 -.790E-03 0.488E-02 -.555E+01 -.148E+02 0.195E+03 -.956E+01 0.877E+01 -.230E+03 0.151E+02 0.599E+01 0.350E+02 -.164E-03 -.853E-03 0.109E-02 0.155E+02 0.279E+02 0.591E+03 -.631E+01 -.392E+02 -.564E+03 -.922E+01 0.113E+02 -.267E+02 -.142E-02 -.790E-03 0.488E-02 -.389E+02 0.412E+02 0.948E+02 0.754E+02 -.494E+02 -.768E+02 -.365E+02 0.819E+01 -.179E+02 -.107E-02 0.148E-02 0.323E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.719E+03 0.227E+02 -.677E+01 -.119E+02 -.162E-02 -.119E-03 0.462E-02 -.389E+02 0.412E+02 0.948E+02 0.754E+02 -.494E+02 -.768E+02 -.365E+02 0.819E+01 -.179E+02 -.107E-02 0.148E-02 0.323E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.719E+03 0.227E+02 -.677E+01 -.119E+02 -.162E-02 -.119E-03 0.462E-02 0.555E+02 -.305E+02 0.169E+03 -.756E+02 0.388E+02 -.137E+03 0.201E+02 -.827E+01 -.317E+02 0.681E-03 -.863E-03 0.586E-02 -.569E+02 -.885E+01 0.523E+03 0.434E+02 -.394E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.161E-02 0.140E-02 0.455E-02 0.555E+02 -.305E+02 0.169E+03 -.756E+02 0.388E+02 -.137E+03 0.201E+02 -.827E+01 -.317E+02 0.681E-03 -.863E-03 0.586E-02 -.569E+02 -.885E+01 0.523E+03 0.434E+02 -.394E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.161E-02 0.140E-02 0.455E-02 0.447E+01 -.746E+01 -.753E+03 -.222E+02 0.869E+01 0.781E+03 0.177E+02 -.123E+01 -.282E+02 -.152E-02 -.128E-02 0.177E-02 0.316E+02 0.788E+01 -.108E+04 -.528E+02 0.830E+01 0.111E+04 0.212E+02 -.162E+02 -.276E+02 0.211E-02 -.794E-03 0.400E-02 0.447E+01 -.746E+01 -.753E+03 -.222E+02 0.869E+01 0.781E+03 0.177E+02 -.123E+01 -.282E+02 -.152E-02 -.128E-02 0.177E-02 0.316E+02 0.788E+01 -.108E+04 -.528E+02 0.830E+01 0.111E+04 0.212E+02 -.162E+02 -.276E+02 0.211E-02 -.794E-03 0.400E-02 0.186E+01 0.203E+01 -.787E+03 0.148E+02 0.472E+00 0.814E+03 -.167E+02 -.250E+01 -.267E+02 0.849E-03 0.229E-04 -.512E-03 -.317E+02 0.885E+01 -.108E+04 0.531E+02 0.952E+01 0.110E+04 -.214E+02 -.184E+02 -.267E+02 -.469E-03 -.500E-03 0.340E-02 0.186E+01 0.203E+01 -.787E+03 0.148E+02 0.472E+00 0.814E+03 -.167E+02 -.250E+01 -.267E+02 0.849E-03 0.229E-04 -.512E-03 -.317E+02 0.885E+01 -.108E+04 0.531E+02 0.952E+01 0.110E+04 -.214E+02 -.184E+02 -.267E+02 -.469E-03 -.500E-03 0.340E-02 -.306E+02 -.355E+02 -.110E+04 0.558E+02 0.425E+02 0.107E+04 -.252E+02 -.705E+01 0.332E+02 0.345E-02 0.381E-02 0.433E-02 0.531E+01 -.103E+02 -.396E+03 -.402E+01 0.253E+02 0.420E+03 -.130E+01 -.150E+02 -.247E+02 0.229E-02 0.254E-03 -.114E-02 -.306E+02 -.355E+02 -.110E+04 0.558E+02 0.425E+02 0.107E+04 -.252E+02 -.705E+01 0.332E+02 0.345E-02 0.381E-02 0.433E-02 0.531E+01 -.103E+02 -.396E+03 -.402E+01 0.253E+02 0.420E+03 -.130E+01 -.150E+02 -.247E+02 0.229E-02 0.254E-03 -.114E-02 0.970E+01 -.533E+02 -.243E+02 -.114E+02 0.597E+02 0.294E+02 0.172E+01 -.641E+01 -.507E+01 -.436E-03 0.279E-03 0.188E-03 0.124E+01 0.116E+02 0.173E+03 0.480E+00 -.145E+02 -.178E+03 -.172E+01 0.285E+01 0.449E+01 0.182E-03 -.572E-03 0.140E-03 0.970E+01 -.533E+02 -.243E+02 -.114E+02 0.597E+02 0.294E+02 0.172E+01 -.641E+01 -.507E+01 -.436E-03 0.279E-03 0.188E-03 0.124E+01 0.116E+02 0.173E+03 0.480E+00 -.145E+02 -.178E+03 -.172E+01 0.285E+01 0.449E+01 0.182E-03 -.572E-03 0.140E-03 -.496E+02 0.319E+02 -.491E+01 0.558E+02 -.363E+02 0.821E+01 -.615E+01 0.448E+01 -.328E+01 0.458E-03 -.554E-03 0.644E-03 0.414E+02 -.234E+02 0.135E+03 -.468E+02 0.284E+02 -.137E+03 0.543E+01 -.500E+01 0.222E+01 -.558E-04 0.160E-04 0.108E-02 -.496E+02 0.319E+02 -.491E+01 0.558E+02 -.363E+02 0.821E+01 -.615E+01 0.448E+01 -.328E+01 0.458E-03 -.554E-03 0.644E-03 0.414E+02 -.234E+02 0.135E+03 -.468E+02 0.284E+02 -.137E+03 0.543E+01 -.500E+01 0.222E+01 -.558E-04 0.160E-04 0.108E-02 0.566E+02 0.522E+02 0.504E+02 -.628E+02 -.574E+02 -.526E+02 0.621E+01 0.517E+01 0.221E+01 0.871E-03 0.106E-02 0.944E-03 -.350E+02 -.245E+02 0.113E+03 0.411E+02 0.284E+02 -.113E+03 -.608E+01 -.390E+01 -.270E+00 0.663E-03 0.740E-03 0.892E-03 0.566E+02 0.522E+02 0.504E+02 -.628E+02 -.574E+02 -.526E+02 0.621E+01 0.517E+01 0.221E+01 0.871E-03 0.106E-02 0.944E-03 -.350E+02 -.245E+02 0.113E+03 0.411E+02 0.284E+02 -.113E+03 -.608E+01 -.390E+01 -.270E+00 0.663E-03 0.740E-03 0.892E-03 0.249E+02 -.567E+02 0.247E+02 -.278E+02 0.639E+02 -.255E+02 0.291E+01 -.721E+01 0.844E+00 0.134E-03 -.503E-03 0.620E-03 -.850E+01 0.218E+02 0.191E+03 0.909E+01 -.272E+02 -.195E+03 -.570E+00 0.542E+01 0.477E+01 -.207E-03 -.118E-02 -.445E-04 0.249E+02 -.567E+02 0.247E+02 -.278E+02 0.639E+02 -.255E+02 0.291E+01 -.721E+01 0.844E+00 0.134E-03 -.503E-03 0.620E-03 -.850E+01 0.218E+02 0.191E+03 0.909E+01 -.272E+02 -.195E+03 -.570E+00 0.542E+01 0.477E+01 -.207E-03 -.118E-02 -.445E-04 -.670E+02 -.216E+02 0.762E+02 0.741E+02 0.233E+02 -.795E+02 -.707E+01 -.171E+01 0.327E+01 -.559E-03 -.445E-03 0.130E-02 0.145E+01 -.253E+01 0.163E+03 -.489E+01 0.309E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 -.211E-03 0.966E-04 0.641E-03 -.670E+02 -.216E+02 0.762E+02 0.741E+02 0.233E+02 -.795E+02 -.707E+01 -.171E+01 0.327E+01 -.559E-03 -.445E-03 0.130E-02 0.145E+01 -.253E+01 0.163E+03 -.489E+01 0.309E+01 -.168E+03 0.344E+01 -.546E+00 0.475E+01 -.211E-03 0.966E-04 0.641E-03 0.298E+02 0.258E+02 0.823E+02 -.320E+02 -.297E+02 -.861E+02 0.217E+01 0.379E+01 0.383E+01 0.329E-03 0.490E-03 0.136E-02 -.596E+02 -.331E+02 0.114E+03 0.664E+02 0.371E+02 -.116E+03 -.686E+01 -.393E+01 0.159E+01 -.206E-03 -.764E-05 0.759E-03 0.298E+02 0.258E+02 0.823E+02 -.320E+02 -.297E+02 -.861E+02 0.217E+01 0.379E+01 0.383E+01 0.329E-03 0.490E-03 0.136E-02 -.596E+02 -.331E+02 0.114E+03 0.664E+02 0.371E+02 -.116E+03 -.686E+01 -.393E+01 0.159E+01 -.206E-03 -.764E-05 0.759E-03 0.316E+01 -.217E+02 -.400E+02 -.434E+01 0.260E+02 0.343E+02 0.119E+01 -.433E+01 0.569E+01 -.364E-04 -.951E-03 0.751E-03 0.150E+02 0.625E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.234E+00 0.719E+01 0.244E+01 0.229E-03 0.128E-02 0.917E-03 0.316E+01 -.217E+02 -.400E+02 -.434E+01 0.260E+02 0.343E+02 0.119E+01 -.433E+01 0.569E+01 -.364E-04 -.951E-03 0.751E-03 0.150E+02 0.625E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.234E+00 0.719E+01 0.244E+01 0.229E-03 0.128E-02 0.917E-03 -.491E+02 0.130E+02 -.104E+03 0.554E+02 -.170E+02 0.102E+03 -.624E+01 0.392E+01 0.140E+01 -.885E-03 0.438E-03 0.183E-03 -.520E+02 -.206E+02 -.149E+03 0.584E+02 0.231E+02 0.146E+03 -.635E+01 -.251E+01 0.312E+01 -.107E-02 -.648E-03 0.117E-02 -.491E+02 0.130E+02 -.104E+03 0.554E+02 -.170E+02 0.102E+03 -.624E+01 0.392E+01 0.140E+01 -.885E-03 0.438E-03 0.183E-03 -.520E+02 -.206E+02 -.149E+03 0.584E+02 0.231E+02 0.146E+03 -.635E+01 -.251E+01 0.312E+01 -.107E-02 -.648E-03 0.117E-02 0.476E+02 0.157E+02 -.105E+03 -.536E+02 -.197E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 -.905E-04 -.817E-04 -.719E-04 0.513E+02 -.164E+02 -.144E+03 -.578E+02 0.187E+02 0.141E+03 0.643E+01 -.226E+01 0.333E+01 -.377E-03 -.544E-04 0.509E-03 0.476E+02 0.157E+02 -.105E+03 -.536E+02 -.197E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 -.905E-04 -.817E-04 -.719E-04 0.513E+02 -.164E+02 -.144E+03 -.578E+02 0.187E+02 0.141E+03 0.643E+01 -.226E+01 0.333E+01 -.377E-03 -.544E-04 0.509E-03 -.359E+01 -.135E+02 -.494E+02 0.468E+01 0.173E+02 0.442E+02 -.112E+01 -.379E+01 0.516E+01 0.262E-03 0.841E-03 -.104E-02 -.134E+02 0.667E+02 -.155E+03 0.135E+02 -.743E+02 0.153E+03 -.143E+00 0.757E+01 0.193E+01 -.198E-03 -.581E-03 0.466E-03 -.359E+01 -.135E+02 -.494E+02 0.468E+01 0.173E+02 0.442E+02 -.112E+01 -.379E+01 0.516E+01 0.262E-03 0.841E-03 -.104E-02 -.134E+02 0.667E+02 -.155E+03 0.135E+02 -.743E+02 0.153E+03 -.143E+00 0.757E+01 0.193E+01 -.198E-03 -.581E-03 0.466E-03 0.639E+02 -.499E+02 -.211E+03 -.704E+02 0.549E+02 0.213E+03 0.647E+01 -.495E+01 -.223E+01 -.117E-03 0.373E-03 0.729E-03 0.380E+02 0.106E+02 -.482E+01 -.446E+02 -.122E+02 0.832E+00 0.663E+01 0.160E+01 0.395E+01 0.860E-03 0.321E-03 0.972E-05 0.639E+02 -.499E+02 -.211E+03 -.704E+02 0.549E+02 0.213E+03 0.647E+01 -.495E+01 -.223E+01 -.117E-03 0.373E-03 0.729E-03 0.380E+02 0.106E+02 -.482E+01 -.446E+02 -.122E+02 0.832E+00 0.663E+01 0.160E+01 0.395E+01 0.860E-03 0.321E-03 0.972E-05 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.154E+01 0.572E+01 -.603E+01 0.669E-03 -.971E-04 0.726E-03 -.329E+02 0.217E+02 -.553E+01 0.393E+02 -.243E+02 0.159E+01 -.632E+01 0.265E+01 0.392E+01 0.353E-03 -.107E-03 -.687E-04 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.154E+01 0.572E+01 -.603E+01 0.669E-03 -.971E-04 0.726E-03 -.329E+02 0.217E+02 -.553E+01 0.393E+02 -.243E+02 0.159E+01 -.632E+01 0.265E+01 0.392E+01 0.353E-03 -.107E-03 -.687E-04 ----------------------------------------------------------------------------------------------- -.359E+01 0.408E+02 0.149E+03 0.114E-12 0.121E-12 -.227E-11 0.361E+01 -.408E+02 -.149E+03 -.234E-01 0.222E-01 0.138E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25480 -0.10732 15.12873 -0.001269 -0.006478 0.004344 3.35043 4.84297 15.12873 -0.001269 -0.006478 0.004344 6.97276 9.12959 21.22789 -0.011833 -0.005022 0.002219 3.36752 4.17930 21.22789 -0.011833 -0.005022 0.002219 3.26142 8.19964 19.00860 -0.007617 0.016737 0.039874 3.79627 1.50549 12.62418 0.011259 0.035585 -0.044257 6.86665 3.24935 19.00860 -0.007617 0.016737 0.039874 0.19104 6.45579 12.62418 0.011259 0.035585 -0.044257 0.89866 2.46124 18.77937 0.024954 -0.023788 -0.006715 6.29501 7.38124 12.29883 -0.000050 0.012962 0.018326 4.50389 7.41153 18.77937 0.024954 -0.023788 -0.006715 2.68977 2.43094 12.29883 -0.000050 0.012962 0.018326 3.35862 8.75274 20.47778 -0.002991 -0.004407 -0.008006 3.89068 0.34442 11.77465 0.002525 -0.018082 -0.008492 6.96386 3.80245 20.47778 -0.002991 -0.004407 -0.008006 0.28544 5.29471 11.77465 0.002525 -0.018082 -0.008492 3.11706 9.34173 18.13495 -0.008486 0.003421 -0.010049 3.55329 0.99231 14.09504 -0.001617 -0.007041 0.034256 6.72230 4.39144 18.13495 -0.008486 0.003421 -0.010049 -0.05194 5.94261 14.09504 -0.001617 -0.007041 0.034256 2.09965 7.28065 18.96916 -0.002778 -0.011517 0.004289 5.09130 2.28458 12.69416 -0.006857 -0.000173 0.008565 5.70489 2.33036 18.96916 -0.002778 -0.011517 0.004289 1.48606 7.23487 12.69416 -0.006857 -0.000173 0.008565 1.10689 0.60958 16.56562 0.003501 -0.011500 -0.005890 5.41041 8.78496 14.20686 -0.009098 0.001891 -0.058542 4.71213 5.55987 16.56562 0.003501 -0.011500 -0.005890 1.80517 3.83467 14.20686 -0.009098 0.001891 -0.058542 1.83967 5.21956 16.62847 0.020395 -0.002271 0.009340 4.86997 4.59563 13.88822 -0.003344 -0.010107 -0.008904 5.44490 0.26927 16.62847 0.020395 -0.002271 0.009340 1.26473 9.54593 13.88822 -0.003344 -0.010107 -0.008904 0.51770 7.71087 15.87160 0.024560 0.019580 0.008661 6.70492 1.89871 14.61779 0.017621 -0.008987 0.023953 4.12294 2.76058 15.87160 0.024560 0.019580 0.008661 3.09968 6.84900 14.61779 0.017621 -0.008987 0.023953 1.29377 0.58168 20.65335 -0.034935 -0.001350 -0.021037 1.27916 7.88472 22.00729 0.000865 0.022193 0.006699 4.89900 5.53197 20.65335 -0.034935 -0.001350 -0.021037 4.88439 2.93442 22.00729 0.000865 0.022193 0.006699 1.80303 5.50910 20.78811 -0.003696 -0.010175 -0.004514 1.85514 2.91384 21.98098 -0.000464 0.020606 0.006029 5.40827 0.55881 20.78811 -0.003696 -0.010175 -0.004514 5.46037 7.86414 21.98098 -0.000464 0.020606 0.006029 3.46523 5.10396 23.15716 0.003348 0.004731 0.004473 3.31737 3.34936 19.41220 -0.007858 0.004663 -0.017128 7.07046 0.15367 23.15716 0.003348 0.004731 0.004473 6.92261 8.29966 19.41220 -0.007858 0.004663 -0.017128 0.91895 1.34642 17.17321 0.005082 0.002889 0.007091 5.73893 8.25169 13.36809 -0.001776 0.014446 0.032616 4.52419 6.29671 17.17321 0.005082 0.002889 0.007091 2.13370 3.30140 13.36809 -0.001776 0.014446 0.032616 1.82938 0.09421 16.97233 0.005054 0.000815 -0.003760 4.71757 9.43215 13.91073 0.027336 -0.010725 0.018348 5.43461 5.04451 16.97233 0.005054 0.000815 -0.003760 1.11234 4.48185 13.91073 0.027336 -0.010725 0.018348 1.10679 4.63236 16.36837 -0.006855 -0.014926 -0.022661 5.71895 5.12555 13.91779 0.023335 0.005236 -0.004255 4.71203 9.58266 16.36837 -0.006855 -0.014926 -0.022661 2.11372 0.17526 13.91779 0.023335 0.005236 -0.004255 1.45388 6.12497 16.51164 0.002150 -0.007220 0.002378 4.96303 3.83840 13.23703 0.007383 -0.000415 0.006643 5.05912 1.17467 16.51164 0.002150 -0.007220 0.002378 1.35779 8.78870 13.23703 0.007383 -0.000415 0.006643 1.39182 7.91781 15.46325 -0.016674 -0.018222 0.014372 6.10050 2.00588 13.78069 -0.016317 0.004095 -0.013157 4.99705 2.96752 15.46325 -0.016674 -0.018222 0.014372 2.49526 6.95617 13.78069 -0.016317 0.004095 -0.013157 0.15787 7.03112 15.16574 -0.003682 -0.007073 -0.001832 0.32807 2.37783 14.41137 0.000714 0.004952 0.001473 3.76310 2.08083 15.16574 -0.003682 -0.007073 -0.001832 3.93330 7.32812 14.41137 0.000714 0.004952 0.001473 1.13734 1.17837 19.85933 -0.006434 -0.009237 0.009530 1.25699 6.94704 21.67557 -0.006593 -0.008348 -0.006229 4.74257 6.12866 19.85933 -0.006434 -0.009237 0.009530 4.86222 1.99675 21.67557 -0.006593 -0.008348 -0.006229 2.11922 0.06037 20.45479 0.009925 -0.009827 0.000374 2.12084 8.20832 21.58075 0.011464 -0.004991 -0.010402 5.72446 5.01066 20.45479 0.009925 -0.009827 0.000374 5.72607 3.25803 21.58075 0.011464 -0.004991 -0.010402 0.99224 4.96875 20.56330 -0.016052 -0.006665 -0.012071 1.01433 3.20157 21.53345 0.002047 0.014500 0.021874 4.59748 0.01845 20.56330 -0.016052 -0.006665 -0.012071 4.61957 8.15187 21.53345 0.002047 0.014500 0.021874 1.97006 6.10982 19.97746 -0.010876 -0.000826 -0.008965 1.86997 1.95850 21.72253 -0.007550 -0.006195 -0.020933 5.57530 1.15953 19.97746 -0.010876 -0.000826 -0.008965 5.47521 6.90879 21.72253 -0.007550 -0.006195 -0.020933 2.71425 5.65544 23.43506 0.000320 0.015175 0.007088 2.49141 3.14059 18.91349 0.005361 0.008736 0.003614 6.31949 0.70515 23.43506 0.000320 0.015175 0.007088 6.09665 8.09088 18.91349 0.005361 0.008736 0.003614 0.01202 -0.49548 23.86557 -0.015296 0.002413 -0.004091 0.49794 7.96307 18.91796 0.001804 0.009942 0.005466 3.61726 4.45482 23.86557 -0.015296 0.002413 -0.004091 4.10317 3.01278 18.91796 0.001804 0.009942 0.005466 ----------------------------------------------------------------------------------- total drift: -0.004981 0.004018 0.011571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7622279007 eV energy without entropy= -504.7622278785 energy(sigma->0) = -504.76222789 d Force = 0.7763058E-03[ 0.444E-03, 0.111E-02] d Energy = 0.8100654E-03-0.338E-04 d Force =-0.1142374E+01[-0.114E+01,-0.115E+01] d Ewald =-0.1142373E+01-0.543E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4585497E-03 (-0.1196351E+00) number of electron 320.0000002 magnetization augmentation part 24.2935584 magnetization free energy = -0.499448861896E+03 energy without entropy= -0.499448861866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1988662E-02 (-0.2415510E-02) number of electron 320.0000002 magnetization augmentation part 24.2936587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8837 0.8837 free energy = -0.499450850558E+03 energy without entropy= -0.499450850521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1511110E-03 (-0.5040491E-04) number of electron 320.0000002 magnetization augmentation part 24.2938332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 0.9688 1.6659 free energy = -0.499450699447E+03 energy without entropy= -0.499450699406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3628271E-04 (-0.4030357E-04) number of electron 320.0000002 magnetization augmentation part 24.2937055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.1653 0.9148 0.9148 free energy = -0.499450663164E+03 energy without entropy= -0.499450663113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5044021E-06 (-0.5923558E-05) number of electron 320.0000002 magnetization augmentation part 24.2937055 magnetization free energy = -0.499450663669E+03 energy without entropy= -0.499450663612E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6340 2 -41.6340 3 -44.6172 4 -44.6172 5-100.0879 6 -95.9995 7-100.0879 8 -95.9995 9 -79.8539 10 -75.6681 11 -79.8539 12 -75.6681 13 -80.1810 14 -75.2524 15 -80.1810 16 -75.2524 17 -79.4209 18 -76.1580 19 -79.4209 20 -76.1580 21 -79.7817 22 -75.9040 23 -79.7817 24 -75.9040 25 -78.5523 26 -77.0593 27 -78.5523 28 -77.0593 29 -78.3801 30 -76.6523 31 -78.3801 32 -76.6523 33 -77.5380 34 -77.2561 35 -77.5380 36 -77.2561 37 -80.7628 38 -80.7779 39 -80.7628 40 -80.7779 41 -80.7289 42 -80.5520 43 -80.7289 44 -80.5520 45 -81.6708 46 -79.9051 47 -81.6708 48 -79.9051 49 -42.4933 50 -39.3293 51 -42.4933 52 -39.3293 53 -42.3355 54 -40.4733 55 -42.3355 56 -40.4733 57 -42.2814 58 -39.8430 59 -42.2814 60 -39.8430 61 -41.7787 62 -39.7375 63 -41.7787 64 -39.7375 65 -41.3526 66 -39.7141 67 -41.3526 68 -39.7141 69 -40.0132 70 -40.9736 71 -40.0132 72 -40.9736 73 -43.7991 74 -44.2057 75 -43.7991 76 -44.2057 77 -44.1086 78 -44.1887 79 -44.1086 80 -44.1887 81 -44.0428 82 -44.0664 83 -44.0428 84 -44.0664 85 -43.4606 86 -44.0534 87 -43.4606 88 -44.0534 89 -45.5296 90 -43.2803 91 -45.5296 92 -43.2803 93 -45.4939 94 -43.2466 95 -45.4939 96 -43.2466 E-fermi : -1.7116 XC(G=0): -4.2567 alpha+bet : -3.1374 Fermi energy: -1.7116445417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5394 2.00000 2 -28.5217 2.00000 3 -26.3770 2.00000 4 -26.3675 2.00000 5 -25.7414 2.00000 6 -25.6534 2.00000 7 -25.5337 2.00000 8 -25.4565 2.00000 9 -25.4246 2.00000 10 -25.2041 2.00000 11 -25.0714 2.00000 12 -25.0277 2.00000 13 -24.6304 2.00000 14 -24.6216 2.00000 15 -24.4137 2.00000 16 -24.4036 2.00000 17 -24.3915 2.00000 18 -24.3799 2.00000 19 -24.3331 2.00000 20 -24.3251 2.00000 21 -24.1463 2.00000 22 -24.0457 2.00000 23 -23.3128 2.00000 24 -23.2900 2.00000 25 -23.1108 2.00000 26 -23.1097 2.00000 27 -22.1556 2.00000 28 -22.1555 2.00000 29 -21.8093 2.00000 30 -21.8010 2.00000 31 -21.5804 2.00000 32 -21.4969 2.00000 33 -21.3000 2.00000 34 -21.1878 2.00000 35 -20.3422 2.00000 36 -20.2725 2.00000 37 -20.2542 2.00000 38 -20.2243 2.00000 39 -20.0912 2.00000 40 -20.0223 2.00000 41 -14.8461 2.00000 42 -14.4504 2.00000 43 -14.2387 2.00000 44 -14.2156 2.00000 45 -13.8687 2.00000 46 -13.7406 2.00000 47 -13.4828 2.00000 48 -13.1436 2.00000 49 -12.9886 2.00000 50 -12.8720 2.00000 51 -12.8548 2.00000 52 -12.8195 2.00000 53 -12.6041 2.00000 54 -12.5848 2.00000 55 -12.0829 2.00000 56 -11.8522 2.00000 57 -11.7736 2.00000 58 -11.6290 2.00000 59 -11.5760 2.00000 60 -11.3527 2.00000 61 -11.3198 2.00000 62 -11.2332 2.00000 63 -10.9957 2.00000 64 -10.8059 2.00000 65 -10.8031 2.00000 66 -10.7528 2.00000 67 -10.6771 2.00000 68 -10.6698 2.00000 69 -10.6013 2.00000 70 -10.4724 2.00000 71 -10.4315 2.00000 72 -10.2367 2.00000 73 -10.1703 2.00000 74 -10.0608 2.00000 75 -10.0339 2.00000 76 -10.0318 2.00000 77 -9.9691 2.00000 78 -9.7650 2.00000 79 -9.7646 2.00000 80 -9.7444 2.00000 81 -9.7071 2.00000 82 -9.6096 2.00000 83 -9.6076 2.00000 84 -9.4787 2.00000 85 -9.1700 2.00000 86 -8.8886 2.00000 87 -8.7062 2.00000 88 -8.7057 2.00000 89 -8.5188 2.00000 90 -8.4999 2.00000 91 -8.4932 2.00000 92 -8.3687 2.00000 93 -8.3550 2.00000 94 -8.3385 2.00000 95 -8.2155 2.00000 96 -8.1368 2.00000 97 -8.0972 2.00000 98 -8.0474 2.00000 99 -7.9846 2.00000 100 -7.9818 2.00000 101 -7.9211 2.00000 102 -7.9160 2.00000 103 -7.9003 2.00000 104 -7.8486 2.00000 105 -7.8332 2.00000 106 -7.7850 2.00000 107 -7.7641 2.00000 108 -7.7435 2.00000 109 -7.7308 2.00000 110 -7.5243 2.00000 111 -7.5016 2.00000 112 -7.4561 2.00000 113 -7.4462 2.00000 114 -7.3035 2.00000 115 -7.1115 2.00000 116 -6.9253 2.00000 117 -6.7959 2.00000 118 -6.7523 2.00000 119 -6.7401 2.00000 120 -6.7116 2.00000 121 -6.6935 2.00000 122 -6.6876 2.00000 123 -6.4656 2.00000 124 -6.4566 2.00000 125 -6.3377 2.00000 126 -6.3166 2.00000 127 -6.2357 2.00000 128 -6.2349 2.00000 129 -6.1891 2.00000 130 -6.0403 2.00000 131 -6.0284 2.00000 132 -5.9838 2.00000 133 -5.3841 2.00000 134 -5.2998 2.00000 135 -5.2950 2.00000 136 -5.1960 2.00000 137 -5.0065 2.00000 138 -4.9449 2.00000 139 -4.8099 2.00000 140 -4.7346 2.00000 141 -4.4771 2.00000 142 -4.4654 2.00000 143 -4.4018 2.00000 144 -4.2589 2.00000 145 -4.2504 2.00000 146 -4.1260 2.00000 147 -3.8976 2.00000 148 -3.8734 2.00000 149 -3.7862 2.00000 150 -3.7737 2.00000 151 -3.6749 2.00000 152 -3.6529 2.00000 153 -3.5573 2.00000 154 -3.4173 2.00000 155 -2.4333 2.00000 156 -2.3737 2.00000 157 -2.2087 2.00000 158 -2.1088 2.00000 159 -1.9148 2.00000 160 -1.8900 2.00000 161 -1.5381 0.00000 162 -0.3385 0.00000 163 -0.0266 0.00000 164 0.3392 0.00000 165 1.0414 0.00000 166 1.2179 0.00000 167 1.4659 0.00000 168 1.8188 0.00000 169 1.9176 0.00000 170 1.9608 0.00000 171 1.9764 0.00000 172 2.1890 0.00000 173 2.4359 0.00000 174 2.4979 0.00000 175 2.6755 0.00000 176 2.7634 0.00000 177 2.8277 0.00000 178 2.9429 0.00000 179 2.9516 0.00000 180 2.9766 0.00000 181 2.9876 0.00000 182 3.1493 0.00000 183 3.1548 0.00000 184 3.2490 0.00000 185 3.3218 0.00000 186 3.4871 0.00000 187 3.5506 0.00000 188 3.7018 0.00000 189 3.7221 0.00000 190 3.7494 0.00000 191 3.7960 0.00000 192 3.9258 0.00000 193 4.1016 0.00000 194 4.1179 0.00000 195 4.1543 0.00000 196 4.2047 0.00000 197 4.2875 0.00000 198 4.4388 0.00000 199 4.4590 0.00000 200 4.6116 0.00000 201 4.6935 0.00000 202 4.8571 0.00000 203 4.9410 0.00000 204 4.9874 0.00000 205 5.1869 0.00000 206 5.2148 0.00000 207 5.2614 0.00000 208 5.2724 0.00000 209 5.3117 0.00000 210 5.3172 0.00000 211 5.4361 0.00000 212 5.4703 0.00000 213 5.5425 0.00000 214 5.5808 0.00000 215 5.6319 0.00000 216 5.6432 0.00000 217 5.7040 0.00000 218 5.7809 0.00000 219 5.7841 0.00000 220 5.8702 0.00000 221 5.8891 0.00000 222 5.9267 0.00000 223 5.9498 0.00000 224 6.0526 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5328 2.00000 2 -28.5239 2.00000 3 -26.3742 2.00000 4 -26.3695 2.00000 5 -25.7237 2.00000 6 -25.6810 2.00000 7 -25.5122 2.00000 8 -25.4749 2.00000 9 -25.3806 2.00000 10 -25.2703 2.00000 11 -25.0656 2.00000 12 -25.0445 2.00000 13 -24.6900 2.00000 14 -24.6765 2.00000 15 -24.4442 2.00000 16 -24.4306 2.00000 17 -24.4072 2.00000 18 -24.3962 2.00000 19 -24.2205 2.00000 20 -24.1892 2.00000 21 -24.1262 2.00000 22 -24.0507 2.00000 23 -23.3080 2.00000 24 -23.2965 2.00000 25 -23.1109 2.00000 26 -23.1103 2.00000 27 -22.1526 2.00000 28 -22.1522 2.00000 29 -21.8367 2.00000 30 -21.8353 2.00000 31 -21.5373 2.00000 32 -21.4944 2.00000 33 -21.2625 2.00000 34 -21.2100 2.00000 35 -20.3244 2.00000 36 -20.2840 2.00000 37 -20.2557 2.00000 38 -20.2463 2.00000 39 -20.0686 2.00000 40 -20.0340 2.00000 41 -14.8255 2.00000 42 -14.6514 2.00000 43 -14.2337 2.00000 44 -14.2215 2.00000 45 -13.8740 2.00000 46 -13.7936 2.00000 47 -13.3378 2.00000 48 -13.2927 2.00000 49 -13.1034 2.00000 50 -13.0302 2.00000 51 -12.7984 2.00000 52 -12.7641 2.00000 53 -12.5809 2.00000 54 -12.5208 2.00000 55 -11.9898 2.00000 56 -11.9283 2.00000 57 -11.5939 2.00000 58 -11.5201 2.00000 59 -11.4882 2.00000 60 -11.2945 2.00000 61 -11.2635 2.00000 62 -11.2331 2.00000 63 -10.9595 2.00000 64 -10.8375 2.00000 65 -10.8051 2.00000 66 -10.7519 2.00000 67 -10.7097 2.00000 68 -10.6452 2.00000 69 -10.5953 2.00000 70 -10.4998 2.00000 71 -10.3065 2.00000 72 -10.2291 2.00000 73 -10.1219 2.00000 74 -10.0776 2.00000 75 -10.0472 2.00000 76 -9.9904 2.00000 77 -9.9742 2.00000 78 -9.9566 2.00000 79 -9.7394 2.00000 80 -9.7266 2.00000 81 -9.7003 2.00000 82 -9.5949 2.00000 83 -9.5543 2.00000 84 -9.4547 2.00000 85 -9.1121 2.00000 86 -8.8797 2.00000 87 -8.8083 2.00000 88 -8.7235 2.00000 89 -8.5798 2.00000 90 -8.5532 2.00000 91 -8.4078 2.00000 92 -8.3802 2.00000 93 -8.3305 2.00000 94 -8.2877 2.00000 95 -8.2148 2.00000 96 -8.1287 2.00000 97 -8.0829 2.00000 98 -8.0796 2.00000 99 -8.0483 2.00000 100 -8.0425 2.00000 101 -8.0223 2.00000 102 -7.9854 2.00000 103 -7.9431 2.00000 104 -7.8382 2.00000 105 -7.8181 2.00000 106 -7.7678 2.00000 107 -7.7235 2.00000 108 -7.7159 2.00000 109 -7.6681 2.00000 110 -7.5092 2.00000 111 -7.4896 2.00000 112 -7.4780 2.00000 113 -7.4403 2.00000 114 -7.4335 2.00000 115 -7.0593 2.00000 116 -7.0189 2.00000 117 -6.8178 2.00000 118 -6.7998 2.00000 119 -6.7322 2.00000 120 -6.7165 2.00000 121 -6.6546 2.00000 122 -6.6056 2.00000 123 -6.4093 2.00000 124 -6.3861 2.00000 125 -6.3382 2.00000 126 -6.3368 2.00000 127 -6.2760 2.00000 128 -6.2109 2.00000 129 -6.1876 2.00000 130 -6.1555 2.00000 131 -6.1003 2.00000 132 -6.0728 2.00000 133 -5.3710 2.00000 134 -5.3326 2.00000 135 -5.2930 2.00000 136 -5.2097 2.00000 137 -4.9846 2.00000 138 -4.9470 2.00000 139 -4.7965 2.00000 140 -4.7641 2.00000 141 -4.4795 2.00000 142 -4.4694 2.00000 143 -4.3461 2.00000 144 -4.2911 2.00000 145 -4.2530 2.00000 146 -4.2022 2.00000 147 -3.9147 2.00000 148 -3.9060 2.00000 149 -3.7571 2.00000 150 -3.7442 2.00000 151 -3.6754 2.00000 152 -3.6748 2.00000 153 -3.5119 2.00000 154 -3.4425 2.00000 155 -2.4043 2.00000 156 -2.3763 2.00000 157 -2.1803 2.00000 158 -2.1309 2.00000 159 -1.9156 2.00000 160 -1.9039 2.00000 161 -1.1895 0.00000 162 -0.4724 0.00000 163 0.3183 0.00000 164 0.3729 0.00000 165 0.7637 0.00000 166 1.1121 0.00000 167 1.5264 0.00000 168 1.5718 0.00000 169 1.7375 0.00000 170 1.8509 0.00000 171 2.1607 0.00000 172 2.3315 0.00000 173 2.4313 0.00000 174 2.4610 0.00000 175 2.5806 0.00000 176 2.7064 0.00000 177 2.7475 0.00000 178 2.8947 0.00000 179 3.0338 0.00000 180 3.0753 0.00000 181 3.1326 0.00000 182 3.1491 0.00000 183 3.2624 0.00000 184 3.3402 0.00000 185 3.3552 0.00000 186 3.4598 0.00000 187 3.5017 0.00000 188 3.6960 0.00000 189 3.7199 0.00000 190 3.8215 0.00000 191 3.8662 0.00000 192 4.0431 0.00000 193 4.1413 0.00000 194 4.1748 0.00000 195 4.2294 0.00000 196 4.3580 0.00000 197 4.4684 0.00000 198 4.5131 0.00000 199 4.5738 0.00000 200 4.6285 0.00000 201 4.7685 0.00000 202 4.7853 0.00000 203 4.8701 0.00000 204 4.9516 0.00000 205 4.9745 0.00000 206 5.1008 0.00000 207 5.1160 0.00000 208 5.1793 0.00000 209 5.2961 0.00000 210 5.4106 0.00000 211 5.4118 0.00000 212 5.4952 0.00000 213 5.5021 0.00000 214 5.5193 0.00000 215 5.6135 0.00000 216 5.6204 0.00000 217 5.7396 0.00000 218 5.7782 0.00000 219 5.7949 0.00000 220 5.8272 0.00000 221 5.9165 0.00000 222 5.9193 0.00000 223 6.0027 0.00000 224 6.0102 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5306 2.00000 2 -28.5306 2.00000 3 -26.3722 2.00000 4 -26.3722 2.00000 5 -25.6916 2.00000 6 -25.6916 2.00000 7 -25.5510 2.00000 8 -25.5510 2.00000 9 -25.2337 2.00000 10 -25.2337 2.00000 11 -25.0854 2.00000 12 -25.0854 2.00000 13 -24.6242 2.00000 14 -24.6242 2.00000 15 -24.4027 2.00000 16 -24.4027 2.00000 17 -24.3914 2.00000 18 -24.3914 2.00000 19 -24.3298 2.00000 20 -24.3298 2.00000 21 -24.0917 2.00000 22 -24.0917 2.00000 23 -23.3018 2.00000 24 -23.3018 2.00000 25 -23.1104 2.00000 26 -23.1104 2.00000 27 -22.1556 2.00000 28 -22.1556 2.00000 29 -21.8066 2.00000 30 -21.8066 2.00000 31 -21.5362 2.00000 32 -21.5362 2.00000 33 -21.2486 2.00000 34 -21.2486 2.00000 35 -20.3032 2.00000 36 -20.3032 2.00000 37 -20.2377 2.00000 38 -20.2377 2.00000 39 -20.0587 2.00000 40 -20.0587 2.00000 41 -14.7005 2.00000 42 -14.7005 2.00000 43 -14.2282 2.00000 44 -14.2282 2.00000 45 -13.6366 2.00000 46 -13.6366 2.00000 47 -13.4383 2.00000 48 -13.4383 2.00000 49 -12.9313 2.00000 50 -12.9313 2.00000 51 -12.8465 2.00000 52 -12.8465 2.00000 53 -12.6320 2.00000 54 -12.6320 2.00000 55 -11.9214 2.00000 56 -11.9214 2.00000 57 -11.6383 2.00000 58 -11.6383 2.00000 59 -11.4901 2.00000 60 -11.4901 2.00000 61 -11.2992 2.00000 62 -11.2992 2.00000 63 -10.8856 2.00000 64 -10.8856 2.00000 65 -10.7660 2.00000 66 -10.7660 2.00000 67 -10.7304 2.00000 68 -10.7304 2.00000 69 -10.5963 2.00000 70 -10.5963 2.00000 71 -10.2963 2.00000 72 -10.2963 2.00000 73 -10.0971 2.00000 74 -10.0971 2.00000 75 -10.0113 2.00000 76 -10.0113 2.00000 77 -9.8512 2.00000 78 -9.8512 2.00000 79 -9.7373 2.00000 80 -9.7373 2.00000 81 -9.6786 2.00000 82 -9.6786 2.00000 83 -9.5651 2.00000 84 -9.5651 2.00000 85 -8.9833 2.00000 86 -8.9833 2.00000 87 -8.7118 2.00000 88 -8.7118 2.00000 89 -8.5234 2.00000 90 -8.5234 2.00000 91 -8.4564 2.00000 92 -8.4564 2.00000 93 -8.3400 2.00000 94 -8.3400 2.00000 95 -8.1602 2.00000 96 -8.1602 2.00000 97 -8.0655 2.00000 98 -8.0655 2.00000 99 -8.0356 2.00000 100 -8.0356 2.00000 101 -7.9476 2.00000 102 -7.9476 2.00000 103 -7.8621 2.00000 104 -7.8621 2.00000 105 -7.7687 2.00000 106 -7.7687 2.00000 107 -7.7402 2.00000 108 -7.7402 2.00000 109 -7.5449 2.00000 110 -7.5449 2.00000 111 -7.4789 2.00000 112 -7.4789 2.00000 113 -7.4303 2.00000 114 -7.4303 2.00000 115 -7.0684 2.00000 116 -7.0684 2.00000 117 -6.8569 2.00000 118 -6.8569 2.00000 119 -6.7191 2.00000 120 -6.7191 2.00000 121 -6.6495 2.00000 122 -6.6495 2.00000 123 -6.4192 2.00000 124 -6.4192 2.00000 125 -6.3108 2.00000 126 -6.3108 2.00000 127 -6.2156 2.00000 128 -6.2156 2.00000 129 -6.1358 2.00000 130 -6.1358 2.00000 131 -6.0191 2.00000 132 -6.0191 2.00000 133 -5.3163 2.00000 134 -5.3163 2.00000 135 -5.2382 2.00000 136 -5.2382 2.00000 137 -4.9908 2.00000 138 -4.9908 2.00000 139 -4.7683 2.00000 140 -4.7683 2.00000 141 -4.4582 2.00000 142 -4.4582 2.00000 143 -4.3052 2.00000 144 -4.3052 2.00000 145 -4.2365 2.00000 146 -4.2365 2.00000 147 -3.9039 2.00000 148 -3.9039 2.00000 149 -3.7456 2.00000 150 -3.7456 2.00000 151 -3.6949 2.00000 152 -3.6949 2.00000 153 -3.4798 2.00000 154 -3.4798 2.00000 155 -2.3951 2.00000 156 -2.3951 2.00000 157 -2.1585 2.00000 158 -2.1585 2.00000 159 -1.9082 2.00000 160 -1.9082 2.00000 161 -1.1194 0.00000 162 -1.1194 0.00000 163 0.3901 0.00000 164 0.3901 0.00000 165 1.2102 0.00000 166 1.2102 0.00000 167 1.5592 0.00000 168 1.5592 0.00000 169 1.8555 0.00000 170 1.8555 0.00000 171 2.1191 0.00000 172 2.1191 0.00000 173 2.4322 0.00000 174 2.4322 0.00000 175 2.6229 0.00000 176 2.6229 0.00000 177 2.8967 0.00000 178 2.8967 0.00000 179 3.0125 0.00000 180 3.0125 0.00000 181 3.0898 0.00000 182 3.0898 0.00000 183 3.2250 0.00000 184 3.2250 0.00000 185 3.3713 0.00000 186 3.3713 0.00000 187 3.5683 0.00000 188 3.5683 0.00000 189 3.7231 0.00000 190 3.7231 0.00000 191 3.9268 0.00000 192 3.9268 0.00000 193 4.2654 0.00000 194 4.2654 0.00000 195 4.3893 0.00000 196 4.3893 0.00000 197 4.4833 0.00000 198 4.4833 0.00000 199 4.5881 0.00000 200 4.5881 0.00000 201 4.7464 0.00000 202 4.7464 0.00000 203 4.9575 0.00000 204 4.9575 0.00000 205 4.9759 0.00000 206 4.9759 0.00000 207 5.1470 0.00000 208 5.1470 0.00000 209 5.1576 0.00000 210 5.1576 0.00000 211 5.3950 0.00000 212 5.3950 0.00000 213 5.5303 0.00000 214 5.5303 0.00000 215 5.5842 0.00000 216 5.5842 0.00000 217 5.6603 0.00000 218 5.6603 0.00000 219 5.7873 0.00000 220 5.7873 0.00000 221 5.8839 0.00000 222 5.8839 0.00000 223 5.9107 0.00000 224 5.9107 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5285 2.00000 2 -28.5282 2.00000 3 -26.3732 2.00000 4 -26.3704 2.00000 5 -25.6875 2.00000 6 -25.6743 2.00000 7 -25.5739 2.00000 8 -25.5637 2.00000 9 -25.2350 2.00000 10 -25.2086 2.00000 11 -25.1120 2.00000 12 -25.0926 2.00000 13 -24.6943 2.00000 14 -24.6900 2.00000 15 -24.4405 2.00000 16 -24.4294 2.00000 17 -24.4020 2.00000 18 -24.4013 2.00000 19 -24.2090 2.00000 20 -24.2046 2.00000 21 -24.0840 2.00000 22 -24.0812 2.00000 23 -23.3090 2.00000 24 -23.2950 2.00000 25 -23.1122 2.00000 26 -23.1098 2.00000 27 -22.1547 2.00000 28 -22.1503 2.00000 29 -21.8432 2.00000 30 -21.8341 2.00000 31 -21.5251 2.00000 32 -21.4919 2.00000 33 -21.2682 2.00000 34 -21.2138 2.00000 35 -20.3256 2.00000 36 -20.2844 2.00000 37 -20.2549 2.00000 38 -20.2453 2.00000 39 -20.0760 2.00000 40 -20.0265 2.00000 41 -14.7835 2.00000 42 -14.7275 2.00000 43 -14.2379 2.00000 44 -14.2187 2.00000 45 -13.7503 2.00000 46 -13.7334 2.00000 47 -13.4334 2.00000 48 -13.3615 2.00000 49 -13.1012 2.00000 50 -13.0601 2.00000 51 -12.8287 2.00000 52 -12.7489 2.00000 53 -12.5709 2.00000 54 -12.5544 2.00000 55 -11.8651 2.00000 56 -11.7809 2.00000 57 -11.6792 2.00000 58 -11.6522 2.00000 59 -11.4532 2.00000 60 -11.3354 2.00000 61 -11.3030 2.00000 62 -11.1366 2.00000 63 -10.9688 2.00000 64 -10.8580 2.00000 65 -10.7839 2.00000 66 -10.7819 2.00000 67 -10.7240 2.00000 68 -10.6618 2.00000 69 -10.6214 2.00000 70 -10.4715 2.00000 71 -10.2470 2.00000 72 -10.2451 2.00000 73 -10.0885 2.00000 74 -10.0875 2.00000 75 -10.0364 2.00000 76 -9.9740 2.00000 77 -9.9714 2.00000 78 -9.9463 2.00000 79 -9.7067 2.00000 80 -9.6957 2.00000 81 -9.6928 2.00000 82 -9.6493 2.00000 83 -9.5461 2.00000 84 -9.5298 2.00000 85 -9.0577 2.00000 86 -9.0089 2.00000 87 -8.7693 2.00000 88 -8.7504 2.00000 89 -8.6229 2.00000 90 -8.5589 2.00000 91 -8.4073 2.00000 92 -8.3926 2.00000 93 -8.3089 2.00000 94 -8.2864 2.00000 95 -8.1820 2.00000 96 -8.1670 2.00000 97 -8.1256 2.00000 98 -8.0999 2.00000 99 -8.0348 2.00000 100 -8.0215 2.00000 101 -7.9821 2.00000 102 -7.9795 2.00000 103 -7.9007 2.00000 104 -7.8563 2.00000 105 -7.7890 2.00000 106 -7.7636 2.00000 107 -7.6792 2.00000 108 -7.6722 2.00000 109 -7.5618 2.00000 110 -7.5564 2.00000 111 -7.5330 2.00000 112 -7.4528 2.00000 113 -7.4359 2.00000 114 -7.3896 2.00000 115 -7.1573 2.00000 116 -7.0204 2.00000 117 -6.9591 2.00000 118 -6.7598 2.00000 119 -6.7377 2.00000 120 -6.6992 2.00000 121 -6.6408 2.00000 122 -6.6366 2.00000 123 -6.4387 2.00000 124 -6.3919 2.00000 125 -6.3599 2.00000 126 -6.2615 2.00000 127 -6.2530 2.00000 128 -6.2252 2.00000 129 -6.1883 2.00000 130 -6.1555 2.00000 131 -6.0857 2.00000 132 -6.0797 2.00000 133 -5.3926 2.00000 134 -5.3134 2.00000 135 -5.2896 2.00000 136 -5.1828 2.00000 137 -4.9983 2.00000 138 -4.9148 2.00000 139 -4.8047 2.00000 140 -4.8017 2.00000 141 -4.5124 2.00000 142 -4.3991 2.00000 143 -4.3611 2.00000 144 -4.3118 2.00000 145 -4.2307 2.00000 146 -4.2088 2.00000 147 -3.9142 2.00000 148 -3.9010 2.00000 149 -3.8031 2.00000 150 -3.7130 2.00000 151 -3.6872 2.00000 152 -3.6867 2.00000 153 -3.4908 2.00000 154 -3.4404 2.00000 155 -2.4139 2.00000 156 -2.3749 2.00000 157 -2.1887 2.00000 158 -2.1179 2.00000 159 -1.9171 2.00000 160 -1.8982 2.00000 161 -0.9264 0.00000 162 -0.7707 0.00000 163 0.1797 0.00000 164 0.2988 0.00000 165 0.8890 0.00000 166 1.0534 0.00000 167 1.5416 0.00000 168 1.6604 0.00000 169 2.0346 0.00000 170 2.0622 0.00000 171 2.0834 0.00000 172 2.2514 0.00000 173 2.4723 0.00000 174 2.5128 0.00000 175 2.5999 0.00000 176 2.6614 0.00000 177 2.8336 0.00000 178 2.8698 0.00000 179 2.9725 0.00000 180 3.1063 0.00000 181 3.1382 0.00000 182 3.1478 0.00000 183 3.2194 0.00000 184 3.2444 0.00000 185 3.3270 0.00000 186 3.3781 0.00000 187 3.5917 0.00000 188 3.6152 0.00000 189 3.6722 0.00000 190 3.7056 0.00000 191 3.8448 0.00000 192 3.8805 0.00000 193 4.1492 0.00000 194 4.1553 0.00000 195 4.3120 0.00000 196 4.3740 0.00000 197 4.4384 0.00000 198 4.4651 0.00000 199 4.6387 0.00000 200 4.6724 0.00000 201 4.7922 0.00000 202 4.8091 0.00000 203 4.8485 0.00000 204 4.9632 0.00000 205 4.9919 0.00000 206 5.0097 0.00000 207 5.0397 0.00000 208 5.1887 0.00000 209 5.2447 0.00000 210 5.3409 0.00000 211 5.3914 0.00000 212 5.4761 0.00000 213 5.5700 0.00000 214 5.5817 0.00000 215 5.6390 0.00000 216 5.6507 0.00000 217 5.6671 0.00000 218 5.7114 0.00000 219 5.7676 0.00000 220 5.8086 0.00000 221 5.8666 0.00000 222 5.8745 0.00000 223 5.9167 0.00000 224 6.0109 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289268 Edisp (eV): -5.31155 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78642.15406 79006.61690-85544.40070 -392.93991 371.07370 323.36928 Hartree 83408.78984 83733.87277-77780.20354 -201.45984 188.86999 187.54840 E(xc) -1470.66035 -1470.17178 -1473.85841 -0.92659 0.93976 0.89492 Local ************************158958.58151 559.26187 -526.78801 -483.81325 n-local -842.86624 -835.64707 -856.86077 -3.10003 0.64925 1.00983 augment 206.94661 209.02150 220.02922 2.23690 -2.14712 -1.66213 Kinetic 6065.28002 6082.34107 6266.77160 37.15128 -32.19190 -28.50942 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68994 -6.43542 -5.83220 0.05732 -0.15479 0.01586 ------------------------------------------------------------------------------------- Total 3.24312 1.11854 -3.03464 0.28101 0.25087 -1.14650 in kB 2.79947 0.96553 -2.61951 0.24257 0.21655 -0.98966 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.347E+01 0.220E+01 0.145E+03 -.295E+01 -.164E+01 -.146E+03 -.506E+00 -.589E+00 0.150E+01 -.775E-03 -.280E-03 0.244E-02 0.347E+01 0.220E+01 0.145E+03 -.295E+01 -.164E+01 -.146E+03 -.506E+00 -.589E+00 0.150E+01 -.775E-03 -.280E-03 0.244E-02 -.253E+00 0.344E+00 -.278E+03 -.694E-02 -.977E+00 0.277E+03 0.248E+00 0.637E+00 0.106E+01 0.582E-03 -.106E-03 0.103E-02 -.253E+00 0.344E+00 -.278E+03 -.694E-02 -.977E+00 0.277E+03 0.248E+00 0.637E+00 0.106E+01 0.582E-03 -.106E-03 0.103E-02 -.916E+01 -.756E+01 -.287E+03 0.785E+01 0.904E+01 0.281E+03 0.136E+01 -.143E+01 0.589E+01 -.747E-03 0.536E-05 0.412E-03 0.484E+01 0.192E+01 0.991E+03 -.602E+01 -.490E+01 -.997E+03 0.122E+01 0.292E+01 0.602E+01 -.273E-03 0.459E-03 0.451E-02 -.916E+01 -.756E+01 -.287E+03 0.785E+01 0.904E+01 0.281E+03 0.136E+01 -.143E+01 0.589E+01 -.747E-03 0.536E-05 0.412E-03 0.484E+01 0.192E+01 0.991E+03 -.602E+01 -.490E+01 -.997E+03 0.122E+01 0.292E+01 0.602E+01 -.273E-03 0.459E-03 0.451E-02 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.164E+03 -.356E+02 0.220E+02 0.101E+02 -.194E-02 0.359E-02 0.151E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.190E+02 -.211E-02 0.644E-03 0.108E-02 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.164E+03 -.356E+02 0.220E+02 0.101E+02 -.194E-02 0.359E-02 0.151E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.190E+02 -.211E-02 0.644E-03 0.108E-02 -.160E+02 -.897E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.207E+01 -.109E+02 -.304E+02 0.212E-04 0.132E-02 -.241E-02 -.166E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.212E-04 0.343E-02 0.535E-02 -.160E+02 -.897E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.207E+01 -.109E+02 -.304E+02 0.212E-04 0.132E-02 -.241E-02 -.166E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.212E-04 0.343E-02 0.535E-02 0.898E+01 -.202E+03 0.358E+02 -.116E+02 0.243E+03 -.666E+02 0.261E+01 -.408E+02 0.308E+02 0.394E-02 0.121E-02 -.115E-02 0.601E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.487E+01 0.134E+02 -.296E+02 0.218E-02 -.467E-02 -.145E-03 0.898E+01 -.202E+03 0.358E+02 -.116E+02 0.243E+03 -.666E+02 0.261E+01 -.408E+02 0.308E+02 0.394E-02 0.121E-02 -.115E-02 0.601E+02 0.988E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.487E+01 0.134E+02 -.296E+02 0.218E-02 -.467E-02 -.145E-03 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.268E+02 0.773E+01 -.113E-03 0.239E-03 -.354E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 0.423E-02 -.180E-02 0.472E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.268E+02 0.773E+01 -.113E-03 0.239E-03 -.354E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 0.423E-02 -.180E-02 0.472E-02 -.549E+01 -.149E+02 0.194E+03 -.966E+01 0.880E+01 -.229E+03 0.152E+02 0.601E+01 0.349E+02 0.635E-04 -.315E-02 0.108E-01 0.155E+02 0.282E+02 0.591E+03 -.635E+01 -.396E+02 -.565E+03 -.920E+01 0.113E+02 -.267E+02 0.199E-02 0.344E-02 0.970E-02 -.549E+01 -.149E+02 0.194E+03 -.966E+01 0.880E+01 -.229E+03 0.152E+02 0.601E+01 0.349E+02 0.635E-04 -.315E-02 0.108E-01 0.155E+02 0.282E+02 0.591E+03 -.635E+01 -.396E+02 -.565E+03 -.920E+01 0.113E+02 -.267E+02 0.199E-02 0.344E-02 0.970E-02 -.387E+02 0.411E+02 0.946E+02 0.750E+02 -.495E+02 -.765E+02 -.364E+02 0.838E+01 -.182E+02 0.469E-02 -.114E-01 0.450E-02 0.444E+02 -.546E+02 0.730E+03 -.670E+02 0.613E+02 -.719E+03 0.226E+02 -.675E+01 -.119E+02 0.567E-02 -.187E-02 0.591E-02 -.387E+02 0.411E+02 0.946E+02 0.750E+02 -.495E+02 -.765E+02 -.364E+02 0.838E+01 -.182E+02 0.469E-02 -.114E-01 0.450E-02 0.444E+02 -.546E+02 0.730E+03 -.670E+02 0.613E+02 -.719E+03 0.226E+02 -.675E+01 -.119E+02 0.567E-02 -.187E-02 0.591E-02 0.554E+02 -.301E+02 0.169E+03 -.755E+02 0.385E+02 -.137E+03 0.201E+02 -.837E+01 -.317E+02 -.418E-02 0.729E-02 0.652E-02 -.571E+02 -.873E+01 0.523E+03 0.436E+02 -.412E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 -.840E-03 -.182E-02 0.543E-02 0.554E+02 -.301E+02 0.169E+03 -.755E+02 0.385E+02 -.137E+03 0.201E+02 -.837E+01 -.317E+02 -.418E-02 0.729E-02 0.652E-02 -.571E+02 -.873E+01 0.523E+03 0.436E+02 -.412E+01 -.496E+03 0.135E+02 0.128E+02 -.266E+02 -.840E-03 -.182E-02 0.543E-02 0.443E+01 -.750E+01 -.753E+03 -.220E+02 0.879E+01 0.782E+03 0.176E+02 -.131E+01 -.283E+02 -.172E-02 0.775E-03 0.440E-02 0.313E+02 0.802E+01 -.108E+04 -.526E+02 0.815E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 -.688E-02 -.504E-03 0.786E-02 0.443E+01 -.750E+01 -.753E+03 -.220E+02 0.879E+01 0.782E+03 0.176E+02 -.131E+01 -.283E+02 -.172E-02 0.775E-03 0.440E-02 0.313E+02 0.802E+01 -.108E+04 -.526E+02 0.815E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 -.688E-02 -.504E-03 0.786E-02 0.176E+01 0.197E+01 -.787E+03 0.149E+02 0.479E+00 0.814E+03 -.167E+02 -.244E+01 -.267E+02 -.263E-02 0.487E-03 0.431E-03 -.316E+02 0.888E+01 -.108E+04 0.531E+02 0.935E+01 0.110E+04 -.215E+02 -.182E+02 -.267E+02 0.145E-02 -.492E-02 0.324E-02 0.176E+01 0.197E+01 -.787E+03 0.149E+02 0.479E+00 0.814E+03 -.167E+02 -.244E+01 -.267E+02 -.263E-02 0.487E-03 0.431E-03 -.316E+02 0.888E+01 -.108E+04 0.531E+02 0.935E+01 0.110E+04 -.215E+02 -.182E+02 -.267E+02 0.145E-02 -.492E-02 0.324E-02 -.302E+02 -.353E+02 -.110E+04 0.552E+02 0.420E+02 0.107E+04 -.251E+02 -.671E+01 0.334E+02 -.406E-02 -.171E-02 0.927E-02 0.534E+01 -.101E+02 -.396E+03 -.407E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 0.194E-03 0.374E-02 0.114E-02 -.302E+02 -.353E+02 -.110E+04 0.552E+02 0.420E+02 0.107E+04 -.251E+02 -.671E+01 0.334E+02 -.406E-02 -.171E-02 0.927E-02 0.534E+01 -.101E+02 -.396E+03 -.407E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 0.194E-03 0.374E-02 0.114E-02 0.951E+01 -.533E+02 -.244E+02 -.112E+02 0.598E+02 0.296E+02 0.171E+01 -.642E+01 -.508E+01 -.248E-03 0.209E-03 0.863E-03 0.132E+01 0.115E+02 0.173E+03 0.369E+00 -.143E+02 -.178E+03 -.171E+01 0.283E+01 0.446E+01 0.850E-04 -.678E-04 0.865E-03 0.951E+01 -.533E+02 -.244E+02 -.112E+02 0.598E+02 0.296E+02 0.171E+01 -.642E+01 -.508E+01 -.248E-03 0.209E-03 0.863E-03 0.132E+01 0.115E+02 0.173E+03 0.369E+00 -.143E+02 -.178E+03 -.171E+01 0.283E+01 0.446E+01 0.850E-04 -.678E-04 0.865E-03 -.495E+02 0.319E+02 -.474E+01 0.556E+02 -.363E+02 0.801E+01 -.614E+01 0.447E+01 -.326E+01 0.949E-04 -.369E-03 0.952E-03 0.412E+02 -.234E+02 0.135E+03 -.466E+02 0.284E+02 -.137E+03 0.541E+01 -.500E+01 0.223E+01 0.136E-03 0.108E-03 0.138E-02 -.495E+02 0.319E+02 -.474E+01 0.556E+02 -.363E+02 0.801E+01 -.614E+01 0.447E+01 -.326E+01 0.949E-04 -.369E-03 0.952E-03 0.412E+02 -.234E+02 0.135E+03 -.466E+02 0.284E+02 -.137E+03 0.541E+01 -.500E+01 0.223E+01 0.136E-03 0.108E-03 0.138E-02 0.565E+02 0.519E+02 0.509E+02 -.627E+02 -.571E+02 -.532E+02 0.618E+01 0.514E+01 0.225E+01 0.117E-02 0.310E-03 0.109E-02 -.348E+02 -.245E+02 0.113E+03 0.409E+02 0.284E+02 -.113E+03 -.607E+01 -.390E+01 -.275E+00 0.443E-03 0.267E-03 0.980E-03 0.565E+02 0.519E+02 0.509E+02 -.627E+02 -.571E+02 -.532E+02 0.618E+01 0.514E+01 0.225E+01 0.117E-02 0.310E-03 0.109E-02 -.348E+02 -.245E+02 0.113E+03 0.409E+02 0.284E+02 -.113E+03 -.607E+01 -.390E+01 -.275E+00 0.443E-03 0.267E-03 0.980E-03 0.249E+02 -.570E+02 0.247E+02 -.279E+02 0.642E+02 -.255E+02 0.292E+01 -.724E+01 0.840E+00 0.192E-03 -.507E-03 0.813E-03 -.838E+01 0.217E+02 0.190E+03 0.896E+01 -.271E+02 -.195E+03 -.555E+00 0.541E+01 0.476E+01 0.412E-04 -.522E-03 0.574E-03 0.249E+02 -.570E+02 0.247E+02 -.279E+02 0.642E+02 -.255E+02 0.292E+01 -.724E+01 0.840E+00 0.192E-03 -.507E-03 0.813E-03 -.838E+01 0.217E+02 0.190E+03 0.896E+01 -.271E+02 -.195E+03 -.555E+00 0.541E+01 0.476E+01 0.412E-04 -.522E-03 0.574E-03 -.670E+02 -.214E+02 0.762E+02 0.741E+02 0.231E+02 -.795E+02 -.708E+01 -.170E+01 0.328E+01 -.229E-03 0.172E-03 0.121E-02 0.147E+01 -.251E+01 0.163E+03 -.492E+01 0.306E+01 -.168E+03 0.344E+01 -.546E+00 0.476E+01 -.565E-05 -.103E-03 0.104E-02 -.670E+02 -.214E+02 0.762E+02 0.741E+02 0.231E+02 -.795E+02 -.708E+01 -.170E+01 0.328E+01 -.229E-03 0.172E-03 0.121E-02 0.147E+01 -.251E+01 0.163E+03 -.492E+01 0.306E+01 -.168E+03 0.344E+01 -.546E+00 0.476E+01 -.565E-05 -.103E-03 0.104E-02 0.299E+02 0.262E+02 0.823E+02 -.320E+02 -.301E+02 -.862E+02 0.218E+01 0.382E+01 0.385E+01 -.121E-03 0.564E-03 0.128E-02 -.596E+02 -.332E+02 0.114E+03 0.665E+02 0.372E+02 -.116E+03 -.686E+01 -.395E+01 0.159E+01 -.129E-03 -.757E-04 0.107E-02 0.299E+02 0.262E+02 0.823E+02 -.320E+02 -.301E+02 -.862E+02 0.218E+01 0.382E+01 0.385E+01 -.121E-03 0.564E-03 0.128E-02 -.596E+02 -.332E+02 0.114E+03 0.665E+02 0.372E+02 -.116E+03 -.686E+01 -.395E+01 0.159E+01 -.129E-03 -.757E-04 0.107E-02 0.331E+01 -.217E+02 -.399E+02 -.451E+01 0.261E+02 0.341E+02 0.120E+01 -.433E+01 0.571E+01 -.849E-04 -.492E-03 0.758E-03 0.148E+02 0.626E+02 -.149E+03 -.150E+02 -.698E+02 0.147E+03 0.220E+00 0.719E+01 0.244E+01 -.105E-03 0.841E-03 0.120E-02 0.331E+01 -.217E+02 -.399E+02 -.451E+01 0.261E+02 0.341E+02 0.120E+01 -.433E+01 0.571E+01 -.849E-04 -.492E-03 0.758E-03 0.148E+02 0.626E+02 -.149E+03 -.150E+02 -.698E+02 0.147E+03 0.220E+00 0.719E+01 0.244E+01 -.105E-03 0.841E-03 0.120E-02 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.171E+02 0.102E+03 -.621E+01 0.394E+01 0.141E+01 -.481E-03 0.231E-03 0.450E-03 -.522E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.636E+01 -.252E+01 0.311E+01 -.556E-03 -.298E-03 0.115E-02 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.171E+02 0.102E+03 -.621E+01 0.394E+01 0.141E+01 -.481E-03 0.231E-03 0.450E-03 -.522E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.636E+01 -.252E+01 0.311E+01 -.556E-03 -.298E-03 0.115E-02 0.475E+02 0.156E+02 -.105E+03 -.535E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.317E-03 -.229E-03 0.136E-03 0.515E+02 -.165E+02 -.144E+03 -.580E+02 0.188E+02 0.141E+03 0.645E+01 -.227E+01 0.332E+01 -.490E-03 -.106E-03 0.508E-03 0.475E+02 0.156E+02 -.105E+03 -.535E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.317E-03 -.229E-03 0.136E-03 0.515E+02 -.165E+02 -.144E+03 -.580E+02 0.188E+02 0.141E+03 0.645E+01 -.227E+01 0.332E+01 -.490E-03 -.106E-03 0.508E-03 -.358E+01 -.136E+02 -.495E+02 0.467E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 0.119E-03 0.287E-03 -.342E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.135E+00 0.754E+01 0.194E+01 -.129E-03 -.413E-03 0.721E-03 -.358E+01 -.136E+02 -.495E+02 0.467E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 0.119E-03 0.287E-03 -.342E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.135E+00 0.754E+01 0.194E+01 -.129E-03 -.413E-03 0.721E-03 0.635E+02 -.504E+02 -.211E+03 -.698E+02 0.554E+02 0.213E+03 0.642E+01 -.499E+01 -.224E+01 -.205E-03 0.110E-03 0.105E-02 0.380E+02 0.104E+02 -.461E+01 -.446E+02 -.120E+02 0.611E+00 0.662E+01 0.158E+01 0.397E+01 0.340E-03 0.379E-03 0.215E-03 0.635E+02 -.504E+02 -.211E+03 -.698E+02 0.554E+02 0.213E+03 0.642E+01 -.499E+01 -.224E+01 -.205E-03 0.110E-03 0.105E-02 0.380E+02 0.104E+02 -.461E+01 -.446E+02 -.120E+02 0.611E+00 0.662E+01 0.158E+01 0.397E+01 0.340E-03 0.379E-03 0.215E-03 -.151E+02 0.526E+02 -.245E+03 0.167E+02 -.583E+02 0.252E+03 -.153E+01 0.571E+01 -.606E+01 0.257E-03 -.544E-05 0.883E-03 -.329E+02 0.215E+02 -.556E+01 0.392E+02 -.242E+02 0.163E+01 -.631E+01 0.263E+01 0.391E+01 -.319E-05 0.240E-03 0.170E-03 -.151E+02 0.526E+02 -.245E+03 0.167E+02 -.583E+02 0.252E+03 -.153E+01 0.571E+01 -.606E+01 0.257E-03 -.544E-05 0.883E-03 -.329E+02 0.215E+02 -.556E+01 0.392E+02 -.242E+02 0.163E+01 -.631E+01 0.263E+01 0.391E+01 -.319E-05 0.240E-03 0.170E-03 ----------------------------------------------------------------------------------------------- -.334E+01 0.389E+02 0.150E+03 -.789E-12 0.639E-13 -.349E-12 0.335E+01 -.389E+02 -.150E+03 -.295E-02 -.101E-01 0.204E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25361 -0.10843 15.13074 0.017509 -0.004259 -0.018225 3.35162 4.84186 15.13074 0.017509 -0.004259 -0.018225 6.97074 9.13018 21.22764 -0.013364 -0.005698 0.007684 3.36551 4.17988 21.22764 -0.013364 -0.005698 0.007684 3.26050 8.20001 19.00733 0.050347 0.052448 0.023899 3.79613 1.50709 12.62487 0.044160 -0.050835 -0.106372 6.86573 3.24971 19.00733 0.050347 0.052448 0.023899 0.19090 6.45738 12.62487 0.044160 -0.050835 -0.106372 0.89850 2.46235 18.77967 0.019340 -0.034359 -0.007395 6.29470 7.38188 12.29840 -0.000333 0.035757 0.035730 4.50373 7.41265 18.77967 0.019340 -0.034359 -0.007395 2.68946 2.43159 12.29840 -0.000333 0.035757 0.035730 3.35775 8.75377 20.47604 -0.022175 -0.006335 0.003758 3.89054 0.34570 11.77469 -0.000989 0.010091 -0.002012 6.96298 3.80347 20.47604 -0.022175 -0.006335 0.003758 0.28531 5.29599 11.77469 -0.000989 0.010091 -0.002012 3.11925 9.34286 18.13338 -0.024844 -0.016335 -0.000344 3.55404 0.99067 14.09356 -0.006106 0.020039 0.072709 6.72448 4.39257 18.13338 -0.024844 -0.016335 -0.000344 -0.05119 5.94097 14.09356 -0.006106 0.020039 0.072709 2.09931 7.28109 18.96667 -0.023152 -0.015605 0.001737 5.09283 2.28395 12.69439 -0.030456 0.015449 0.012529 5.70455 2.33080 18.96667 -0.023152 -0.015605 0.001737 1.48759 7.23425 12.69439 -0.030456 0.015449 0.012529 1.10722 0.60862 16.56830 0.029385 -0.051801 -0.013709 5.41136 8.78590 14.20757 -0.013882 -0.002837 -0.096342 4.71246 5.55892 16.56830 0.029385 -0.051801 -0.013709 1.80613 3.83560 14.20757 -0.013882 -0.002837 -0.096342 1.84154 5.21641 16.62878 -0.015563 -0.051644 -0.000736 4.87246 4.59482 13.88804 -0.024133 -0.018962 0.002418 5.44677 0.26612 16.62878 -0.015563 -0.051644 -0.000736 1.26723 9.54511 13.88804 -0.024133 -0.018962 0.002418 0.51679 7.71225 15.87150 0.022082 0.017694 0.018743 6.70500 1.89764 14.61788 0.010176 -0.022043 0.044323 4.12202 2.76196 15.87150 0.022082 0.017694 0.018743 3.09976 6.84794 14.61788 0.010176 -0.022043 0.044323 1.29358 0.58207 20.65418 -0.029986 -0.027113 -0.009173 1.27604 7.88510 22.00804 0.018329 0.022919 0.004246 4.89881 5.53237 20.65418 -0.029986 -0.027113 -0.009173 4.88128 2.93481 22.00804 0.018329 0.022919 0.004246 1.80132 5.50980 20.78711 -0.016803 -0.007408 -0.015680 1.85560 2.91204 21.98024 -0.001182 -0.007743 0.001831 5.40655 0.55951 20.78711 -0.016803 -0.007408 -0.015680 5.46084 7.86234 21.98024 -0.001182 -0.007743 0.001831 3.46258 5.10235 23.15796 -0.020806 0.040640 -0.006121 3.31749 3.35059 19.41223 0.006059 -0.001662 -0.038357 7.06781 0.15205 23.15796 -0.020806 0.040640 -0.006121 6.92272 8.30089 19.41223 0.006059 -0.001662 -0.038357 0.92185 1.34544 17.17570 -0.002450 0.028073 0.026053 5.73986 8.25220 13.36727 -0.008868 0.027002 0.059001 4.52709 6.29574 17.17570 -0.002450 0.028073 0.026053 2.13463 3.30191 13.36727 -0.008868 0.027002 0.059001 1.83043 0.09212 16.97377 -0.012498 0.016771 -0.013739 4.71918 9.43397 13.91001 0.038368 -0.023237 0.025801 5.43567 5.04241 16.97377 -0.012498 0.016771 -0.013739 1.11395 4.48368 13.91001 0.038368 -0.023237 0.025801 1.10843 4.63057 16.36211 0.030231 0.010310 -0.006701 5.72097 5.12587 13.91817 0.020642 -0.009284 -0.015119 4.71367 9.58087 16.36211 0.030231 0.010310 -0.006701 2.11574 0.17557 13.91817 0.020642 -0.009284 -0.015119 1.45698 6.12153 16.51290 -0.003577 0.018049 0.002927 4.96393 3.83646 13.23684 0.019749 0.022128 0.020192 5.06221 1.17124 16.51290 -0.003577 0.018049 0.002927 1.35869 8.78676 13.23684 0.019749 0.022128 0.020192 1.39100 7.91779 15.46314 -0.004905 -0.015135 0.010784 6.10045 2.00472 13.78129 -0.018866 0.005500 -0.021543 4.99623 2.96750 15.46314 -0.004905 -0.015135 0.010784 2.49522 6.95501 13.78129 -0.018866 0.005500 -0.021543 0.15779 7.03146 15.16782 -0.012329 -0.012425 -0.010258 0.32723 2.37778 14.41215 0.015047 0.012522 -0.004147 3.76302 2.08117 15.16782 -0.012329 -0.012425 -0.010258 3.93247 7.32808 14.41215 0.015047 0.012522 -0.004147 1.13600 1.17711 19.85994 -0.006373 0.007985 -0.007270 1.25577 6.94727 21.67650 -0.011339 -0.008866 -0.009150 4.74123 6.12741 19.85994 -0.006373 0.007985 -0.007270 4.86100 1.99698 21.67650 -0.011339 -0.008866 -0.009150 2.11718 0.05764 20.45350 0.006026 0.001089 0.006472 2.11860 8.20922 21.58358 0.004603 -0.006955 -0.009582 5.72241 5.00794 20.45350 0.006026 0.001089 0.006472 5.72384 3.25892 21.58358 0.004603 -0.006955 -0.009582 0.98980 4.96973 20.56176 -0.002412 -0.001558 -0.007351 1.01470 3.20064 21.53424 -0.004427 0.016969 0.017256 4.59504 0.01944 20.56176 -0.002412 -0.001558 -0.007351 4.61994 8.15093 21.53424 -0.004427 0.016969 0.017256 1.96836 6.11105 19.97664 -0.012037 -0.009835 -0.001216 1.86937 1.95613 21.72032 -0.006185 0.024439 -0.015994 5.57360 1.16076 19.97664 -0.012037 -0.009835 -0.001216 5.47461 6.90643 21.72032 -0.006185 0.024439 -0.015994 2.71625 5.66037 23.43703 0.019009 -0.000492 -0.001259 2.49224 3.14387 18.91123 0.008150 0.008670 0.010263 6.32149 0.71008 23.43703 0.019009 -0.000492 -0.001259 6.09748 8.09417 18.91123 0.008150 0.008670 0.010263 0.00859 -0.49454 23.86812 -0.012043 -0.016370 0.012124 0.49893 7.96587 18.91728 -0.017128 0.014254 0.017314 3.61382 4.45576 23.86812 -0.012043 -0.016370 0.012124 4.10417 3.01557 18.91728 -0.017128 0.014254 0.017314 ----------------------------------------------------------------------------------- total drift: -0.001889 0.004850 0.002143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7622131535 eV energy without entropy= -504.7622130969 energy(sigma->0) = -504.76221313 d Force =-0.1048923E-03[-0.110E-02, 0.888E-03] d Energy =-0.1474724E-04-0.901E-04 d Force =-0.2264680E+01[-0.225E+01,-0.228E+01] d Ewald =-0.2264673E+01-0.630E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1011525E-02 (-0.3653628E-01) number of electron 320.0000001 magnetization augmentation part 24.2946742 magnetization free energy = -0.499449651640E+03 energy without entropy= -0.499449651589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5899260E-03 (-0.7221446E-03) number of electron 320.0000001 magnetization augmentation part 24.2947682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.499450241566E+03 energy without entropy= -0.499450241518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4550010E-04 (-0.1526521E-04) number of electron 320.0000001 magnetization augmentation part 24.2945461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 0.9908 1.6168 free energy = -0.499450196065E+03 energy without entropy= -0.499450196020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9593321E-05 (-0.1195364E-04) number of electron 320.0000001 magnetization augmentation part 24.2945475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.1490 0.9084 0.9084 free energy = -0.499450186472E+03 energy without entropy= -0.499450186430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2343917E-05 (-0.1643175E-05) number of electron 320.0000001 magnetization augmentation part 24.2945475 magnetization free energy = -0.499450188816E+03 energy without entropy= -0.499450188776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6344 2 -41.6344 3 -44.6166 4 -44.6166 5-100.0891 6 -95.9993 7-100.0891 8 -95.9993 9 -79.8586 10 -75.6621 11 -79.8586 12 -75.6621 13 -80.1819 14 -75.2611 15 -80.1819 16 -75.2611 17 -79.4240 18 -76.1545 19 -79.4240 20 -76.1545 21 -79.7767 22 -75.9028 23 -79.7767 24 -75.9028 25 -78.5516 26 -77.0624 27 -78.5516 28 -77.0624 29 -78.3761 30 -76.6575 31 -78.3761 32 -76.6575 33 -77.5318 34 -77.2564 35 -77.5318 36 -77.2564 37 -80.7607 38 -80.7755 39 -80.7607 40 -80.7755 41 -80.7278 42 -80.5524 43 -80.7278 44 -80.5524 45 -81.6697 46 -79.9046 47 -81.6697 48 -79.9046 49 -42.4889 50 -39.3364 51 -42.4889 52 -39.3364 53 -42.3404 54 -40.4794 55 -42.3404 56 -40.4794 57 -42.2873 58 -39.8486 59 -42.2873 60 -39.8486 61 -41.7653 62 -39.7455 63 -41.7653 64 -39.7455 65 -41.3477 66 -39.7125 67 -41.3477 68 -39.7125 69 -40.0013 70 -40.9706 71 -40.0013 72 -40.9706 73 -43.7937 74 -44.2043 75 -43.7937 76 -44.2043 77 -44.1110 78 -44.1837 79 -44.1110 80 -44.1837 81 -44.0479 82 -44.0627 83 -44.0479 84 -44.0627 85 -43.4600 86 -44.0613 87 -43.4600 88 -44.0613 89 -45.5328 90 -43.2812 91 -45.5328 92 -43.2812 93 -45.4905 94 -43.2482 95 -45.4905 96 -43.2482 E-fermi : -1.7110 XC(G=0): -4.2444 alpha+bet : -3.1374 Fermi energy: -1.7109848319 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5400 2.00000 2 -28.5224 2.00000 3 -26.3770 2.00000 4 -26.3676 2.00000 5 -25.7409 2.00000 6 -25.6525 2.00000 7 -25.5321 2.00000 8 -25.4550 2.00000 9 -25.4253 2.00000 10 -25.2042 2.00000 11 -25.0719 2.00000 12 -25.0279 2.00000 13 -24.6318 2.00000 14 -24.6232 2.00000 15 -24.4128 2.00000 16 -24.4039 2.00000 17 -24.3906 2.00000 18 -24.3816 2.00000 19 -24.3330 2.00000 20 -24.3245 2.00000 21 -24.1476 2.00000 22 -24.0459 2.00000 23 -23.3121 2.00000 24 -23.2896 2.00000 25 -23.1071 2.00000 26 -23.1062 2.00000 27 -22.1488 2.00000 28 -22.1484 2.00000 29 -21.8079 2.00000 30 -21.7996 2.00000 31 -21.5849 2.00000 32 -21.5021 2.00000 33 -21.3063 2.00000 34 -21.1949 2.00000 35 -20.3426 2.00000 36 -20.2780 2.00000 37 -20.2520 2.00000 38 -20.2219 2.00000 39 -20.0910 2.00000 40 -20.0191 2.00000 41 -14.8476 2.00000 42 -14.4523 2.00000 43 -14.2380 2.00000 44 -14.2148 2.00000 45 -13.8694 2.00000 46 -13.7409 2.00000 47 -13.4831 2.00000 48 -13.1444 2.00000 49 -12.9877 2.00000 50 -12.8735 2.00000 51 -12.8570 2.00000 52 -12.8200 2.00000 53 -12.6046 2.00000 54 -12.5852 2.00000 55 -12.0820 2.00000 56 -11.8523 2.00000 57 -11.7736 2.00000 58 -11.6289 2.00000 59 -11.5755 2.00000 60 -11.3504 2.00000 61 -11.3169 2.00000 62 -11.2328 2.00000 63 -10.9953 2.00000 64 -10.8044 2.00000 65 -10.8031 2.00000 66 -10.7519 2.00000 67 -10.6766 2.00000 68 -10.6694 2.00000 69 -10.6007 2.00000 70 -10.4734 2.00000 71 -10.4310 2.00000 72 -10.2368 2.00000 73 -10.1694 2.00000 74 -10.0591 2.00000 75 -10.0312 2.00000 76 -10.0307 2.00000 77 -9.9666 2.00000 78 -9.7646 2.00000 79 -9.7632 2.00000 80 -9.7471 2.00000 81 -9.7094 2.00000 82 -9.6092 2.00000 83 -9.6077 2.00000 84 -9.4774 2.00000 85 -9.1680 2.00000 86 -8.8879 2.00000 87 -8.7063 2.00000 88 -8.7058 2.00000 89 -8.5186 2.00000 90 -8.4988 2.00000 91 -8.4928 2.00000 92 -8.3690 2.00000 93 -8.3559 2.00000 94 -8.3381 2.00000 95 -8.2146 2.00000 96 -8.1363 2.00000 97 -8.0953 2.00000 98 -8.0456 2.00000 99 -7.9842 2.00000 100 -7.9813 2.00000 101 -7.9202 2.00000 102 -7.9157 2.00000 103 -7.8997 2.00000 104 -7.8477 2.00000 105 -7.8327 2.00000 106 -7.7832 2.00000 107 -7.7624 2.00000 108 -7.7436 2.00000 109 -7.7310 2.00000 110 -7.5244 2.00000 111 -7.4999 2.00000 112 -7.4546 2.00000 113 -7.4461 2.00000 114 -7.3015 2.00000 115 -7.1094 2.00000 116 -6.9227 2.00000 117 -6.7972 2.00000 118 -6.7527 2.00000 119 -6.7421 2.00000 120 -6.7118 2.00000 121 -6.6963 2.00000 122 -6.6879 2.00000 123 -6.4649 2.00000 124 -6.4587 2.00000 125 -6.3381 2.00000 126 -6.3163 2.00000 127 -6.2375 2.00000 128 -6.2355 2.00000 129 -6.1897 2.00000 130 -6.0407 2.00000 131 -6.0298 2.00000 132 -5.9846 2.00000 133 -5.3838 2.00000 134 -5.2977 2.00000 135 -5.2940 2.00000 136 -5.1937 2.00000 137 -5.0030 2.00000 138 -4.9411 2.00000 139 -4.8097 2.00000 140 -4.7354 2.00000 141 -4.4777 2.00000 142 -4.4663 2.00000 143 -4.4004 2.00000 144 -4.2577 2.00000 145 -4.2495 2.00000 146 -4.1255 2.00000 147 -3.8994 2.00000 148 -3.8745 2.00000 149 -3.7869 2.00000 150 -3.7718 2.00000 151 -3.6745 2.00000 152 -3.6528 2.00000 153 -3.5603 2.00000 154 -3.4199 2.00000 155 -2.4302 2.00000 156 -2.3703 2.00000 157 -2.2134 2.00000 158 -2.1124 2.00000 159 -1.9161 2.00000 160 -1.8916 2.00000 161 -1.5350 0.00000 162 -0.3361 0.00000 163 -0.0221 0.00000 164 0.3432 0.00000 165 1.0444 0.00000 166 1.2255 0.00000 167 1.4672 0.00000 168 1.8268 0.00000 169 1.9239 0.00000 170 1.9653 0.00000 171 1.9786 0.00000 172 2.1935 0.00000 173 2.4406 0.00000 174 2.5025 0.00000 175 2.6776 0.00000 176 2.7600 0.00000 177 2.8327 0.00000 178 2.9450 0.00000 179 2.9605 0.00000 180 2.9809 0.00000 181 2.9923 0.00000 182 3.1536 0.00000 183 3.1596 0.00000 184 3.2540 0.00000 185 3.3243 0.00000 186 3.4894 0.00000 187 3.5582 0.00000 188 3.7185 0.00000 189 3.7326 0.00000 190 3.7534 0.00000 191 3.7985 0.00000 192 3.9272 0.00000 193 4.1104 0.00000 194 4.1200 0.00000 195 4.1578 0.00000 196 4.2097 0.00000 197 4.2916 0.00000 198 4.4563 0.00000 199 4.4687 0.00000 200 4.6165 0.00000 201 4.7048 0.00000 202 4.8699 0.00000 203 4.9509 0.00000 204 4.9984 0.00000 205 5.1912 0.00000 206 5.2189 0.00000 207 5.2667 0.00000 208 5.2857 0.00000 209 5.3209 0.00000 210 5.3277 0.00000 211 5.4431 0.00000 212 5.4799 0.00000 213 5.5458 0.00000 214 5.5835 0.00000 215 5.6428 0.00000 216 5.6571 0.00000 217 5.7116 0.00000 218 5.7868 0.00000 219 5.7875 0.00000 220 5.8739 0.00000 221 5.8952 0.00000 222 5.9431 0.00000 223 5.9621 0.00000 224 6.0595 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5334 2.00000 2 -28.5245 2.00000 3 -26.3743 2.00000 4 -26.3695 2.00000 5 -25.7231 2.00000 6 -25.6803 2.00000 7 -25.5107 2.00000 8 -25.4735 2.00000 9 -25.3812 2.00000 10 -25.2705 2.00000 11 -25.0660 2.00000 12 -25.0448 2.00000 13 -24.6906 2.00000 14 -24.6774 2.00000 15 -24.4460 2.00000 16 -24.4325 2.00000 17 -24.4063 2.00000 18 -24.3953 2.00000 19 -24.2204 2.00000 20 -24.1883 2.00000 21 -24.1275 2.00000 22 -24.0509 2.00000 23 -23.3073 2.00000 24 -23.2959 2.00000 25 -23.1072 2.00000 26 -23.1067 2.00000 27 -22.1456 2.00000 28 -22.1451 2.00000 29 -21.8358 2.00000 30 -21.8345 2.00000 31 -21.5417 2.00000 32 -21.4992 2.00000 33 -21.2689 2.00000 34 -21.2168 2.00000 35 -20.3236 2.00000 36 -20.2857 2.00000 37 -20.2564 2.00000 38 -20.2468 2.00000 39 -20.0670 2.00000 40 -20.0312 2.00000 41 -14.8272 2.00000 42 -14.6533 2.00000 43 -14.2330 2.00000 44 -14.2208 2.00000 45 -13.8745 2.00000 46 -13.7940 2.00000 47 -13.3384 2.00000 48 -13.2939 2.00000 49 -13.1049 2.00000 50 -13.0310 2.00000 51 -12.7982 2.00000 52 -12.7649 2.00000 53 -12.5810 2.00000 54 -12.5207 2.00000 55 -11.9889 2.00000 56 -11.9278 2.00000 57 -11.5937 2.00000 58 -11.5187 2.00000 59 -11.4886 2.00000 60 -11.2940 2.00000 61 -11.2613 2.00000 62 -11.2331 2.00000 63 -10.9591 2.00000 64 -10.8365 2.00000 65 -10.8048 2.00000 66 -10.7515 2.00000 67 -10.7088 2.00000 68 -10.6444 2.00000 69 -10.5947 2.00000 70 -10.5004 2.00000 71 -10.3059 2.00000 72 -10.2292 2.00000 73 -10.1199 2.00000 74 -10.0758 2.00000 75 -10.0449 2.00000 76 -9.9893 2.00000 77 -9.9732 2.00000 78 -9.9546 2.00000 79 -9.7421 2.00000 80 -9.7287 2.00000 81 -9.6995 2.00000 82 -9.5941 2.00000 83 -9.5538 2.00000 84 -9.4538 2.00000 85 -9.1104 2.00000 86 -8.8795 2.00000 87 -8.8080 2.00000 88 -8.7239 2.00000 89 -8.5788 2.00000 90 -8.5524 2.00000 91 -8.4075 2.00000 92 -8.3803 2.00000 93 -8.3300 2.00000 94 -8.2874 2.00000 95 -8.2147 2.00000 96 -8.1281 2.00000 97 -8.0825 2.00000 98 -8.0781 2.00000 99 -8.0480 2.00000 100 -8.0408 2.00000 101 -8.0212 2.00000 102 -7.9845 2.00000 103 -7.9423 2.00000 104 -7.8370 2.00000 105 -7.8180 2.00000 106 -7.7676 2.00000 107 -7.7230 2.00000 108 -7.7145 2.00000 109 -7.6676 2.00000 110 -7.5073 2.00000 111 -7.4891 2.00000 112 -7.4771 2.00000 113 -7.4395 2.00000 114 -7.4330 2.00000 115 -7.0578 2.00000 116 -7.0179 2.00000 117 -6.8186 2.00000 118 -6.8004 2.00000 119 -6.7324 2.00000 120 -6.7165 2.00000 121 -6.6550 2.00000 122 -6.6057 2.00000 123 -6.4100 2.00000 124 -6.3884 2.00000 125 -6.3385 2.00000 126 -6.3382 2.00000 127 -6.2753 2.00000 128 -6.2124 2.00000 129 -6.1890 2.00000 130 -6.1565 2.00000 131 -6.1009 2.00000 132 -6.0743 2.00000 133 -5.3701 2.00000 134 -5.3314 2.00000 135 -5.2912 2.00000 136 -5.2078 2.00000 137 -4.9810 2.00000 138 -4.9435 2.00000 139 -4.7961 2.00000 140 -4.7640 2.00000 141 -4.4802 2.00000 142 -4.4699 2.00000 143 -4.3448 2.00000 144 -4.2898 2.00000 145 -4.2523 2.00000 146 -4.2017 2.00000 147 -3.9160 2.00000 148 -3.9076 2.00000 149 -3.7563 2.00000 150 -3.7444 2.00000 151 -3.6751 2.00000 152 -3.6749 2.00000 153 -3.5146 2.00000 154 -3.4451 2.00000 155 -2.4011 2.00000 156 -2.3730 2.00000 157 -2.1847 2.00000 158 -2.1347 2.00000 159 -1.9170 2.00000 160 -1.9055 2.00000 161 -1.1861 0.00000 162 -0.4686 0.00000 163 0.3218 0.00000 164 0.3733 0.00000 165 0.7689 0.00000 166 1.1144 0.00000 167 1.5328 0.00000 168 1.5758 0.00000 169 1.7472 0.00000 170 1.8538 0.00000 171 2.1660 0.00000 172 2.3340 0.00000 173 2.4350 0.00000 174 2.4688 0.00000 175 2.5844 0.00000 176 2.7093 0.00000 177 2.7520 0.00000 178 2.9031 0.00000 179 3.0369 0.00000 180 3.0765 0.00000 181 3.1355 0.00000 182 3.1504 0.00000 183 3.2686 0.00000 184 3.3419 0.00000 185 3.3612 0.00000 186 3.4667 0.00000 187 3.5077 0.00000 188 3.7030 0.00000 189 3.7283 0.00000 190 3.8275 0.00000 191 3.8737 0.00000 192 4.0456 0.00000 193 4.1462 0.00000 194 4.1827 0.00000 195 4.2483 0.00000 196 4.3620 0.00000 197 4.4740 0.00000 198 4.5203 0.00000 199 4.5820 0.00000 200 4.6321 0.00000 201 4.7748 0.00000 202 4.7989 0.00000 203 4.8774 0.00000 204 4.9536 0.00000 205 4.9797 0.00000 206 5.1100 0.00000 207 5.1350 0.00000 208 5.1877 0.00000 209 5.3033 0.00000 210 5.4139 0.00000 211 5.4155 0.00000 212 5.5008 0.00000 213 5.5120 0.00000 214 5.5246 0.00000 215 5.6262 0.00000 216 5.6376 0.00000 217 5.7466 0.00000 218 5.7839 0.00000 219 5.8004 0.00000 220 5.8354 0.00000 221 5.9221 0.00000 222 5.9234 0.00000 223 6.0078 0.00000 224 6.0252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5312 2.00000 2 -28.5312 2.00000 3 -26.3722 2.00000 4 -26.3722 2.00000 5 -25.6910 2.00000 6 -25.6910 2.00000 7 -25.5500 2.00000 8 -25.5500 2.00000 9 -25.2334 2.00000 10 -25.2334 2.00000 11 -25.0859 2.00000 12 -25.0859 2.00000 13 -24.6257 2.00000 14 -24.6257 2.00000 15 -24.4018 2.00000 16 -24.4018 2.00000 17 -24.3924 2.00000 18 -24.3924 2.00000 19 -24.3295 2.00000 20 -24.3295 2.00000 21 -24.0924 2.00000 22 -24.0924 2.00000 23 -23.3012 2.00000 24 -23.3012 2.00000 25 -23.1068 2.00000 26 -23.1068 2.00000 27 -22.1486 2.00000 28 -22.1486 2.00000 29 -21.8051 2.00000 30 -21.8051 2.00000 31 -21.5410 2.00000 32 -21.5410 2.00000 33 -21.2552 2.00000 34 -21.2552 2.00000 35 -20.3061 2.00000 36 -20.3061 2.00000 37 -20.2359 2.00000 38 -20.2359 2.00000 39 -20.0567 2.00000 40 -20.0567 2.00000 41 -14.7020 2.00000 42 -14.7020 2.00000 43 -14.2274 2.00000 44 -14.2274 2.00000 45 -13.6371 2.00000 46 -13.6371 2.00000 47 -13.4394 2.00000 48 -13.4394 2.00000 49 -12.9306 2.00000 50 -12.9306 2.00000 51 -12.8485 2.00000 52 -12.8485 2.00000 53 -12.6324 2.00000 54 -12.6324 2.00000 55 -11.9213 2.00000 56 -11.9213 2.00000 57 -11.6378 2.00000 58 -11.6378 2.00000 59 -11.4900 2.00000 60 -11.4900 2.00000 61 -11.2972 2.00000 62 -11.2972 2.00000 63 -10.8849 2.00000 64 -10.8849 2.00000 65 -10.7651 2.00000 66 -10.7651 2.00000 67 -10.7298 2.00000 68 -10.7298 2.00000 69 -10.5955 2.00000 70 -10.5955 2.00000 71 -10.2965 2.00000 72 -10.2965 2.00000 73 -10.0958 2.00000 74 -10.0958 2.00000 75 -10.0099 2.00000 76 -10.0099 2.00000 77 -9.8506 2.00000 78 -9.8506 2.00000 79 -9.7359 2.00000 80 -9.7359 2.00000 81 -9.6802 2.00000 82 -9.6802 2.00000 83 -9.5658 2.00000 84 -9.5658 2.00000 85 -8.9812 2.00000 86 -8.9812 2.00000 87 -8.7113 2.00000 88 -8.7113 2.00000 89 -8.5225 2.00000 90 -8.5225 2.00000 91 -8.4561 2.00000 92 -8.4561 2.00000 93 -8.3408 2.00000 94 -8.3408 2.00000 95 -8.1599 2.00000 96 -8.1599 2.00000 97 -8.0647 2.00000 98 -8.0647 2.00000 99 -8.0354 2.00000 100 -8.0354 2.00000 101 -7.9464 2.00000 102 -7.9464 2.00000 103 -7.8612 2.00000 104 -7.8612 2.00000 105 -7.7677 2.00000 106 -7.7677 2.00000 107 -7.7396 2.00000 108 -7.7396 2.00000 109 -7.5439 2.00000 110 -7.5439 2.00000 111 -7.4790 2.00000 112 -7.4790 2.00000 113 -7.4291 2.00000 114 -7.4291 2.00000 115 -7.0659 2.00000 116 -7.0659 2.00000 117 -6.8566 2.00000 118 -6.8566 2.00000 119 -6.7190 2.00000 120 -6.7190 2.00000 121 -6.6529 2.00000 122 -6.6529 2.00000 123 -6.4183 2.00000 124 -6.4183 2.00000 125 -6.3119 2.00000 126 -6.3119 2.00000 127 -6.2167 2.00000 128 -6.2167 2.00000 129 -6.1376 2.00000 130 -6.1376 2.00000 131 -6.0196 2.00000 132 -6.0196 2.00000 133 -5.3158 2.00000 134 -5.3158 2.00000 135 -5.2355 2.00000 136 -5.2355 2.00000 137 -4.9874 2.00000 138 -4.9874 2.00000 139 -4.7686 2.00000 140 -4.7686 2.00000 141 -4.4589 2.00000 142 -4.4589 2.00000 143 -4.3037 2.00000 144 -4.3037 2.00000 145 -4.2358 2.00000 146 -4.2358 2.00000 147 -3.9052 2.00000 148 -3.9052 2.00000 149 -3.7462 2.00000 150 -3.7462 2.00000 151 -3.6939 2.00000 152 -3.6939 2.00000 153 -3.4825 2.00000 154 -3.4825 2.00000 155 -2.3919 2.00000 156 -2.3919 2.00000 157 -2.1625 2.00000 158 -2.1625 2.00000 159 -1.9097 2.00000 160 -1.9097 2.00000 161 -1.1163 0.00000 162 -1.1163 0.00000 163 0.3938 0.00000 164 0.3938 0.00000 165 1.2131 0.00000 166 1.2131 0.00000 167 1.5653 0.00000 168 1.5653 0.00000 169 1.8628 0.00000 170 1.8628 0.00000 171 2.1229 0.00000 172 2.1229 0.00000 173 2.4362 0.00000 174 2.4362 0.00000 175 2.6285 0.00000 176 2.6285 0.00000 177 2.8962 0.00000 178 2.8962 0.00000 179 3.0159 0.00000 180 3.0159 0.00000 181 3.0919 0.00000 182 3.0919 0.00000 183 3.2269 0.00000 184 3.2269 0.00000 185 3.3767 0.00000 186 3.3767 0.00000 187 3.5733 0.00000 188 3.5733 0.00000 189 3.7339 0.00000 190 3.7339 0.00000 191 3.9318 0.00000 192 3.9318 0.00000 193 4.2727 0.00000 194 4.2727 0.00000 195 4.4038 0.00000 196 4.4038 0.00000 197 4.4929 0.00000 198 4.4929 0.00000 199 4.5920 0.00000 200 4.5920 0.00000 201 4.7531 0.00000 202 4.7531 0.00000 203 4.9599 0.00000 204 4.9599 0.00000 205 4.9941 0.00000 206 4.9941 0.00000 207 5.1567 0.00000 208 5.1567 0.00000 209 5.1663 0.00000 210 5.1663 0.00000 211 5.4053 0.00000 212 5.4053 0.00000 213 5.5368 0.00000 214 5.5368 0.00000 215 5.5891 0.00000 216 5.5891 0.00000 217 5.6656 0.00000 218 5.6656 0.00000 219 5.7943 0.00000 220 5.7943 0.00000 221 5.8920 0.00000 222 5.8920 0.00000 223 5.9205 0.00000 224 5.9205 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5291 2.00000 2 -28.5288 2.00000 3 -26.3732 2.00000 4 -26.3704 2.00000 5 -25.6866 2.00000 6 -25.6739 2.00000 7 -25.5727 2.00000 8 -25.5632 2.00000 9 -25.2341 2.00000 10 -25.2085 2.00000 11 -25.1126 2.00000 12 -25.0933 2.00000 13 -24.6943 2.00000 14 -24.6914 2.00000 15 -24.4425 2.00000 16 -24.4313 2.00000 17 -24.4012 2.00000 18 -24.4004 2.00000 19 -24.2080 2.00000 20 -24.2052 2.00000 21 -24.0834 2.00000 22 -24.0827 2.00000 23 -23.3083 2.00000 24 -23.2945 2.00000 25 -23.1086 2.00000 26 -23.1062 2.00000 27 -22.1476 2.00000 28 -22.1433 2.00000 29 -21.8427 2.00000 30 -21.8330 2.00000 31 -21.5290 2.00000 32 -21.4971 2.00000 33 -21.2742 2.00000 34 -21.2209 2.00000 35 -20.3241 2.00000 36 -20.2884 2.00000 37 -20.2521 2.00000 38 -20.2481 2.00000 39 -20.0736 2.00000 40 -20.0243 2.00000 41 -14.7853 2.00000 42 -14.7291 2.00000 43 -14.2372 2.00000 44 -14.2180 2.00000 45 -13.7522 2.00000 46 -13.7328 2.00000 47 -13.4322 2.00000 48 -13.3643 2.00000 49 -13.1023 2.00000 50 -13.0616 2.00000 51 -12.8286 2.00000 52 -12.7491 2.00000 53 -12.5707 2.00000 54 -12.5544 2.00000 55 -11.8646 2.00000 56 -11.7806 2.00000 57 -11.6792 2.00000 58 -11.6518 2.00000 59 -11.4520 2.00000 60 -11.3335 2.00000 61 -11.3032 2.00000 62 -11.1360 2.00000 63 -10.9687 2.00000 64 -10.8572 2.00000 65 -10.7834 2.00000 66 -10.7811 2.00000 67 -10.7233 2.00000 68 -10.6608 2.00000 69 -10.6211 2.00000 70 -10.4711 2.00000 71 -10.2467 2.00000 72 -10.2447 2.00000 73 -10.0870 2.00000 74 -10.0865 2.00000 75 -10.0352 2.00000 76 -9.9732 2.00000 77 -9.9689 2.00000 78 -9.9449 2.00000 79 -9.7081 2.00000 80 -9.6951 2.00000 81 -9.6918 2.00000 82 -9.6516 2.00000 83 -9.5475 2.00000 84 -9.5286 2.00000 85 -9.0553 2.00000 86 -9.0066 2.00000 87 -8.7697 2.00000 88 -8.7498 2.00000 89 -8.6224 2.00000 90 -8.5576 2.00000 91 -8.4077 2.00000 92 -8.3923 2.00000 93 -8.3082 2.00000 94 -8.2869 2.00000 95 -8.1816 2.00000 96 -8.1662 2.00000 97 -8.1257 2.00000 98 -8.0989 2.00000 99 -8.0338 2.00000 100 -8.0209 2.00000 101 -7.9823 2.00000 102 -7.9780 2.00000 103 -7.8998 2.00000 104 -7.8564 2.00000 105 -7.7881 2.00000 106 -7.7625 2.00000 107 -7.6780 2.00000 108 -7.6719 2.00000 109 -7.5615 2.00000 110 -7.5561 2.00000 111 -7.5323 2.00000 112 -7.4519 2.00000 113 -7.4348 2.00000 114 -7.3887 2.00000 115 -7.1560 2.00000 116 -7.0196 2.00000 117 -6.9564 2.00000 118 -6.7602 2.00000 119 -6.7375 2.00000 120 -6.6987 2.00000 121 -6.6420 2.00000 122 -6.6408 2.00000 123 -6.4374 2.00000 124 -6.3922 2.00000 125 -6.3609 2.00000 126 -6.2617 2.00000 127 -6.2537 2.00000 128 -6.2267 2.00000 129 -6.1895 2.00000 130 -6.1581 2.00000 131 -6.0873 2.00000 132 -6.0802 2.00000 133 -5.3909 2.00000 134 -5.3122 2.00000 135 -5.2882 2.00000 136 -5.1807 2.00000 137 -4.9953 2.00000 138 -4.9111 2.00000 139 -4.8046 2.00000 140 -4.8013 2.00000 141 -4.5135 2.00000 142 -4.3988 2.00000 143 -4.3603 2.00000 144 -4.3100 2.00000 145 -4.2309 2.00000 146 -4.2081 2.00000 147 -3.9155 2.00000 148 -3.9026 2.00000 149 -3.8039 2.00000 150 -3.7118 2.00000 151 -3.6866 2.00000 152 -3.6863 2.00000 153 -3.4929 2.00000 154 -3.4437 2.00000 155 -2.4100 2.00000 156 -2.3727 2.00000 157 -2.1935 2.00000 158 -2.1210 2.00000 159 -1.9185 2.00000 160 -1.8998 2.00000 161 -0.9229 0.00000 162 -0.7669 0.00000 163 0.1821 0.00000 164 0.3006 0.00000 165 0.8935 0.00000 166 1.0599 0.00000 167 1.5454 0.00000 168 1.6624 0.00000 169 2.0419 0.00000 170 2.0666 0.00000 171 2.0873 0.00000 172 2.2608 0.00000 173 2.4731 0.00000 174 2.5200 0.00000 175 2.6096 0.00000 176 2.6650 0.00000 177 2.8372 0.00000 178 2.8755 0.00000 179 2.9738 0.00000 180 3.1092 0.00000 181 3.1408 0.00000 182 3.1505 0.00000 183 3.2246 0.00000 184 3.2467 0.00000 185 3.3294 0.00000 186 3.3852 0.00000 187 3.5965 0.00000 188 3.6196 0.00000 189 3.6792 0.00000 190 3.7117 0.00000 191 3.8510 0.00000 192 3.8873 0.00000 193 4.1537 0.00000 194 4.1629 0.00000 195 4.3187 0.00000 196 4.3814 0.00000 197 4.4470 0.00000 198 4.4699 0.00000 199 4.6462 0.00000 200 4.6761 0.00000 201 4.8016 0.00000 202 4.8252 0.00000 203 4.8570 0.00000 204 4.9743 0.00000 205 4.9953 0.00000 206 5.0157 0.00000 207 5.0442 0.00000 208 5.2008 0.00000 209 5.2507 0.00000 210 5.3552 0.00000 211 5.3954 0.00000 212 5.4848 0.00000 213 5.5840 0.00000 214 5.5925 0.00000 215 5.6536 0.00000 216 5.6596 0.00000 217 5.6743 0.00000 218 5.7192 0.00000 219 5.7741 0.00000 220 5.8179 0.00000 221 5.8748 0.00000 222 5.8824 0.00000 223 5.9281 0.00000 224 6.0184 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.020 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.020 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.31231 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78641.61137 79004.74313-85543.23290 -393.32053 370.43025 322.19797 Hartree 83407.29153 83732.21011-77778.33843 -201.68583 188.36695 187.31676 E(xc) -1470.66803 -1470.18793 -1473.87421 -0.92676 0.93365 0.89136 Local ************************158955.38417 559.87770 -525.73993 -482.71313 n-local -842.92298 -835.66141 -856.88177 -3.11874 0.66236 1.01050 augment 206.92347 209.03942 220.04145 2.23470 -2.13774 -1.64337 Kinetic 6065.02637 6082.60019 6266.96906 37.15992 -32.08128 -28.22470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69320 -6.43524 -5.82992 0.05599 -0.15799 0.01772 ------------------------------------------------------------------------------------- Total 3.31025 1.20225 -3.02390 0.27647 0.27626 -1.14689 in kB 2.85741 1.03779 -2.61024 0.23865 0.23847 -0.98999 external pressure = 0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 0.226E+01 0.145E+03 -.304E+01 -.170E+01 -.146E+03 -.522E+00 -.594E+00 0.151E+01 0.434E-03 0.152E-03 -.659E-03 0.357E+01 0.226E+01 0.145E+03 -.304E+01 -.170E+01 -.146E+03 -.522E+00 -.594E+00 0.151E+01 0.434E-03 0.152E-03 -.659E-03 -.264E+00 0.423E+00 -.278E+03 0.644E-02 -.105E+01 0.277E+03 0.248E+00 0.630E+00 0.106E+01 -.341E-03 0.996E-04 0.125E-03 -.264E+00 0.423E+00 -.278E+03 0.644E-02 -.105E+01 0.277E+03 0.248E+00 0.630E+00 0.106E+01 -.341E-03 0.996E-04 0.125E-03 -.946E+01 -.762E+01 -.287E+03 0.810E+01 0.910E+01 0.281E+03 0.137E+01 -.145E+01 0.590E+01 0.818E-03 -.283E-04 0.819E-03 0.479E+01 0.235E+01 0.991E+03 -.598E+01 -.528E+01 -.997E+03 0.121E+01 0.293E+01 0.604E+01 0.145E-03 -.958E-03 -.795E-03 -.946E+01 -.762E+01 -.287E+03 0.810E+01 0.910E+01 0.281E+03 0.137E+01 -.145E+01 0.590E+01 0.818E-03 -.283E-04 0.819E-03 0.479E+01 0.235E+01 0.991E+03 -.598E+01 -.528E+01 -.997E+03 0.121E+01 0.293E+01 0.604E+01 0.145E-03 -.958E-03 -.795E-03 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.120E-02 -.191E-02 -.507E-04 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.189E+02 0.157E-02 -.655E-03 0.118E-02 -.188E+03 0.109E+03 -.174E+03 0.224E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.120E-02 -.191E-02 -.507E-04 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.189E+02 0.157E-02 -.655E-03 0.118E-02 -.161E+02 -.898E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.204E+01 -.109E+02 -.304E+02 -.306E-04 -.865E-03 0.260E-02 -.166E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.363E-04 -.202E-02 -.181E-02 -.161E+02 -.898E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.204E+01 -.109E+02 -.304E+02 -.306E-04 -.865E-03 0.260E-02 -.166E+02 0.235E+03 0.125E+04 0.200E+02 -.277E+03 -.128E+04 -.336E+01 0.422E+02 0.328E+02 0.363E-04 -.202E-02 -.181E-02 0.920E+01 -.202E+03 0.358E+02 -.119E+02 0.243E+03 -.666E+02 0.272E+01 -.408E+02 0.308E+02 -.211E-02 -.939E-03 0.166E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.489E+01 0.133E+02 -.296E+02 -.114E-02 0.246E-02 0.202E-02 0.920E+01 -.202E+03 0.358E+02 -.119E+02 0.243E+03 -.666E+02 0.272E+01 -.408E+02 0.308E+02 -.211E-02 -.939E-03 0.166E-02 0.601E+02 0.988E+02 0.478E+03 -.651E+02 -.112E+03 -.449E+03 0.489E+01 0.133E+02 -.296E+02 -.114E-02 0.246E-02 0.202E-02 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.268E+02 0.771E+01 0.441E-03 0.129E-03 0.277E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.728E+01 -.276E-02 0.682E-03 -.657E-03 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.268E+02 0.771E+01 0.441E-03 0.129E-03 0.277E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.728E+01 -.276E-02 0.682E-03 -.657E-03 -.552E+01 -.148E+02 0.195E+03 -.960E+01 0.878E+01 -.230E+03 0.151E+02 0.600E+01 0.350E+02 -.127E-03 0.173E-02 -.437E-02 0.155E+02 0.281E+02 0.591E+03 -.633E+01 -.394E+02 -.565E+03 -.921E+01 0.113E+02 -.267E+02 -.986E-03 -.169E-02 -.296E-02 -.552E+01 -.148E+02 0.195E+03 -.960E+01 0.878E+01 -.230E+03 0.151E+02 0.600E+01 0.350E+02 -.127E-03 0.173E-02 -.437E-02 0.155E+02 0.281E+02 0.591E+03 -.633E+01 -.394E+02 -.565E+03 -.921E+01 0.113E+02 -.267E+02 -.986E-03 -.169E-02 -.296E-02 -.388E+02 0.411E+02 0.947E+02 0.753E+02 -.495E+02 -.767E+02 -.364E+02 0.827E+01 -.180E+02 -.252E-02 0.587E-02 -.114E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.719E+03 0.227E+02 -.676E+01 -.119E+02 -.304E-02 0.105E-02 -.102E-02 -.388E+02 0.411E+02 0.947E+02 0.753E+02 -.495E+02 -.767E+02 -.364E+02 0.827E+01 -.180E+02 -.252E-02 0.587E-02 -.114E-02 0.444E+02 -.546E+02 0.730E+03 -.671E+02 0.614E+02 -.719E+03 0.227E+02 -.676E+01 -.119E+02 -.304E-02 0.105E-02 -.102E-02 0.555E+02 -.303E+02 0.169E+03 -.756E+02 0.387E+02 -.137E+03 0.201E+02 -.831E+01 -.317E+02 0.209E-02 -.364E-02 -.188E-02 -.570E+02 -.880E+01 0.523E+03 0.435E+02 -.402E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 0.613E-03 0.807E-03 -.812E-03 0.555E+02 -.303E+02 0.169E+03 -.756E+02 0.387E+02 -.137E+03 0.201E+02 -.831E+01 -.317E+02 0.209E-02 -.364E-02 -.188E-02 -.570E+02 -.880E+01 0.523E+03 0.435E+02 -.402E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 0.613E-03 0.807E-03 -.812E-03 0.445E+01 -.747E+01 -.753E+03 -.221E+02 0.874E+01 0.781E+03 0.177E+02 -.126E+01 -.283E+02 0.745E-03 -.399E-03 -.100E-02 0.315E+02 0.794E+01 -.108E+04 -.527E+02 0.823E+01 0.111E+04 0.212E+02 -.162E+02 -.276E+02 0.402E-02 0.318E-03 -.185E-02 0.445E+01 -.747E+01 -.753E+03 -.221E+02 0.874E+01 0.781E+03 0.177E+02 -.126E+01 -.283E+02 0.745E-03 -.399E-03 -.100E-02 0.315E+02 0.794E+01 -.108E+04 -.527E+02 0.823E+01 0.111E+04 0.212E+02 -.162E+02 -.276E+02 0.402E-02 0.318E-03 -.185E-02 0.181E+01 0.200E+01 -.787E+03 0.148E+02 0.475E+00 0.814E+03 -.167E+02 -.247E+01 -.267E+02 0.171E-02 -.313E-03 0.152E-02 -.317E+02 0.886E+01 -.108E+04 0.531E+02 0.944E+01 0.110E+04 -.215E+02 -.183E+02 -.267E+02 -.923E-03 0.278E-02 0.636E-03 0.181E+01 0.200E+01 -.787E+03 0.148E+02 0.475E+00 0.814E+03 -.167E+02 -.247E+01 -.267E+02 0.171E-02 -.313E-03 0.152E-02 -.317E+02 0.886E+01 -.108E+04 0.531E+02 0.944E+01 0.110E+04 -.215E+02 -.183E+02 -.267E+02 -.923E-03 0.278E-02 0.636E-03 -.304E+02 -.354E+02 -.110E+04 0.555E+02 0.423E+02 0.107E+04 -.252E+02 -.690E+01 0.333E+02 0.207E-02 0.125E-02 -.177E-02 0.532E+01 -.102E+02 -.396E+03 -.404E+01 0.251E+02 0.421E+03 -.129E+01 -.149E+02 -.247E+02 -.280E-03 -.180E-02 0.216E-03 -.304E+02 -.354E+02 -.110E+04 0.555E+02 0.423E+02 0.107E+04 -.252E+02 -.690E+01 0.333E+02 0.207E-02 0.125E-02 -.177E-02 0.532E+01 -.102E+02 -.396E+03 -.404E+01 0.251E+02 0.421E+03 -.129E+01 -.149E+02 -.247E+02 -.280E-03 -.180E-02 0.216E-03 0.961E+01 -.533E+02 -.244E+02 -.113E+02 0.597E+02 0.295E+02 0.172E+01 -.641E+01 -.508E+01 0.143E-03 -.120E-03 -.249E-03 0.127E+01 0.116E+02 0.173E+03 0.430E+00 -.144E+02 -.178E+03 -.172E+01 0.284E+01 0.448E+01 -.849E-04 0.119E-03 -.131E-04 0.961E+01 -.533E+02 -.244E+02 -.113E+02 0.597E+02 0.295E+02 0.172E+01 -.641E+01 -.508E+01 0.143E-03 -.120E-03 -.249E-03 0.127E+01 0.116E+02 0.173E+03 0.430E+00 -.144E+02 -.178E+03 -.172E+01 0.284E+01 0.448E+01 -.849E-04 0.119E-03 -.131E-04 -.495E+02 0.319E+02 -.483E+01 0.557E+02 -.363E+02 0.812E+01 -.615E+01 0.447E+01 -.327E+01 -.924E-04 0.216E-03 -.297E-03 0.413E+02 -.234E+02 0.135E+03 -.467E+02 0.284E+02 -.137E+03 0.542E+01 -.500E+01 0.223E+01 -.416E-04 -.753E-04 -.377E-03 -.495E+02 0.319E+02 -.483E+01 0.557E+02 -.363E+02 0.812E+01 -.615E+01 0.447E+01 -.327E+01 -.924E-04 0.216E-03 -.297E-03 0.413E+02 -.234E+02 0.135E+03 -.467E+02 0.284E+02 -.137E+03 0.542E+01 -.500E+01 0.223E+01 -.416E-04 -.753E-04 -.377E-03 0.565E+02 0.521E+02 0.506E+02 -.627E+02 -.572E+02 -.529E+02 0.619E+01 0.516E+01 0.223E+01 -.642E-03 -.203E-03 -.336E-03 -.349E+02 -.245E+02 0.113E+03 0.411E+02 0.284E+02 -.113E+03 -.608E+01 -.390E+01 -.272E+00 -.314E-03 -.175E-03 -.176E-03 0.565E+02 0.521E+02 0.506E+02 -.627E+02 -.572E+02 -.529E+02 0.619E+01 0.516E+01 0.223E+01 -.642E-03 -.203E-03 -.336E-03 -.349E+02 -.245E+02 0.113E+03 0.411E+02 0.284E+02 -.113E+03 -.608E+01 -.390E+01 -.272E+00 -.314E-03 -.175E-03 -.176E-03 0.249E+02 -.568E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.842E+00 -.104E-03 0.256E-03 -.192E-03 -.844E+01 0.218E+02 0.191E+03 0.903E+01 -.272E+02 -.195E+03 -.564E+00 0.542E+01 0.477E+01 -.585E-04 0.420E-03 0.115E-03 0.249E+02 -.568E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.842E+00 -.104E-03 0.256E-03 -.192E-03 -.844E+01 0.218E+02 0.191E+03 0.903E+01 -.272E+02 -.195E+03 -.564E+00 0.542E+01 0.477E+01 -.585E-04 0.420E-03 0.115E-03 -.670E+02 -.215E+02 0.762E+02 0.741E+02 0.232E+02 -.795E+02 -.708E+01 -.171E+01 0.328E+01 0.146E-03 -.576E-04 -.355E-03 0.146E+01 -.252E+01 0.163E+03 -.490E+01 0.308E+01 -.168E+03 0.344E+01 -.546E+00 0.476E+01 0.665E-04 0.204E-04 -.127E-03 -.670E+02 -.215E+02 0.762E+02 0.741E+02 0.232E+02 -.795E+02 -.708E+01 -.171E+01 0.328E+01 0.146E-03 -.576E-04 -.355E-03 0.146E+01 -.252E+01 0.163E+03 -.490E+01 0.308E+01 -.168E+03 0.344E+01 -.546E+00 0.476E+01 0.665E-04 0.204E-04 -.127E-03 0.298E+02 0.260E+02 0.823E+02 -.320E+02 -.298E+02 -.861E+02 0.218E+01 0.380E+01 0.384E+01 0.299E-04 -.317E-03 -.398E-03 -.596E+02 -.332E+02 0.114E+03 0.664E+02 0.371E+02 -.116E+03 -.686E+01 -.394E+01 0.159E+01 0.796E-04 0.250E-04 -.205E-03 0.298E+02 0.260E+02 0.823E+02 -.320E+02 -.298E+02 -.861E+02 0.218E+01 0.380E+01 0.384E+01 0.299E-04 -.317E-03 -.398E-03 -.596E+02 -.332E+02 0.114E+03 0.664E+02 0.371E+02 -.116E+03 -.686E+01 -.394E+01 0.159E+01 0.796E-04 0.250E-04 -.205E-03 0.323E+01 -.217E+02 -.399E+02 -.442E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.570E+01 0.205E-04 0.303E-03 -.284E-03 0.149E+02 0.626E+02 -.149E+03 -.152E+02 -.698E+02 0.147E+03 0.228E+00 0.719E+01 0.244E+01 0.108E-03 -.499E-03 -.278E-03 0.323E+01 -.217E+02 -.399E+02 -.442E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.570E+01 0.205E-04 0.303E-03 -.284E-03 0.149E+02 0.626E+02 -.149E+03 -.152E+02 -.698E+02 0.147E+03 0.228E+00 0.719E+01 0.244E+01 0.108E-03 -.499E-03 -.278E-03 -.490E+02 0.131E+02 -.104E+03 0.552E+02 -.170E+02 0.102E+03 -.622E+01 0.393E+01 0.140E+01 0.280E-03 -.168E-03 -.361E-04 -.521E+02 -.206E+02 -.149E+03 0.585E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 0.363E-03 0.150E-03 -.256E-03 -.490E+02 0.131E+02 -.104E+03 0.552E+02 -.170E+02 0.102E+03 -.622E+01 0.393E+01 0.140E+01 0.280E-03 -.168E-03 -.361E-04 -.521E+02 -.206E+02 -.149E+03 0.585E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 0.363E-03 0.150E-03 -.256E-03 0.476E+02 0.157E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.201E-03 0.106E-03 0.176E-03 0.514E+02 -.164E+02 -.144E+03 -.579E+02 0.187E+02 0.141E+03 0.644E+01 -.226E+01 0.332E+01 0.237E-03 0.546E-04 0.938E-04 0.476E+02 0.157E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.397E+01 0.158E+01 0.201E-03 0.106E-03 0.176E-03 0.514E+02 -.164E+02 -.144E+03 -.579E+02 0.187E+02 0.141E+03 0.644E+01 -.226E+01 0.332E+01 0.237E-03 0.546E-04 0.938E-04 -.359E+01 -.135E+02 -.494E+02 0.467E+01 0.173E+02 0.442E+02 -.112E+01 -.379E+01 0.516E+01 -.424E-04 -.207E-03 0.443E-03 -.133E+02 0.666E+02 -.155E+03 0.135E+02 -.742E+02 0.153E+03 -.139E+00 0.756E+01 0.194E+01 0.382E-04 0.230E-03 0.127E-04 -.359E+01 -.135E+02 -.494E+02 0.467E+01 0.173E+02 0.442E+02 -.112E+01 -.379E+01 0.516E+01 -.424E-04 -.207E-03 0.443E-03 -.133E+02 0.666E+02 -.155E+03 0.135E+02 -.742E+02 0.153E+03 -.139E+00 0.756E+01 0.194E+01 0.382E-04 0.230E-03 0.127E-04 0.637E+02 -.501E+02 -.211E+03 -.702E+02 0.551E+02 0.213E+03 0.645E+01 -.497E+01 -.223E+01 0.144E-03 -.421E-04 -.573E-04 0.380E+02 0.105E+02 -.473E+01 -.446E+02 -.121E+02 0.733E+00 0.663E+01 0.159E+01 0.396E+01 -.224E-03 -.199E-03 0.236E-04 0.637E+02 -.501E+02 -.211E+03 -.702E+02 0.551E+02 0.213E+03 0.645E+01 -.497E+01 -.223E+01 0.144E-03 -.421E-04 -.573E-04 0.380E+02 0.105E+02 -.473E+01 -.446E+02 -.121E+02 0.733E+00 0.663E+01 0.159E+01 0.396E+01 -.224E-03 -.199E-03 0.236E-04 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.153E+01 0.572E+01 -.604E+01 -.134E-03 0.663E-04 0.128E-04 -.329E+02 0.216E+02 -.554E+01 0.392E+02 -.243E+02 0.161E+01 -.632E+01 0.264E+01 0.391E+01 -.321E-04 -.857E-04 0.612E-04 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.153E+01 0.572E+01 -.604E+01 -.134E-03 0.663E-04 0.128E-04 -.329E+02 0.216E+02 -.554E+01 0.392E+02 -.243E+02 0.161E+01 -.632E+01 0.264E+01 0.391E+01 -.321E-04 -.857E-04 0.612E-04 ----------------------------------------------------------------------------------------------- -.349E+01 0.399E+02 0.150E+03 0.924E-13 0.430E-12 -.132E-11 0.349E+01 -.399E+02 -.150E+03 0.344E-02 0.383E-02 -.199E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25427 -0.10782 15.12963 0.007124 -0.005360 -0.006700 3.35096 4.84248 15.12963 0.007124 -0.005360 -0.006700 6.97186 9.12986 21.22778 -0.012606 -0.005466 0.004080 3.36662 4.17956 21.22778 -0.012606 -0.005466 0.004080 3.26101 8.19981 19.00803 0.019609 0.032760 0.032727 3.79621 1.50620 12.62449 0.026430 -0.004221 -0.073784 6.86624 3.24951 19.00803 0.019609 0.032760 0.032727 0.19097 6.45650 12.62449 0.026430 -0.004221 -0.073784 0.89859 2.46174 18.77951 0.022906 -0.027857 -0.006776 6.29487 7.38153 12.29864 0.000123 0.023459 0.026854 4.50382 7.41203 18.77951 0.022906 -0.027857 -0.006776 2.68963 2.43123 12.29864 0.000123 0.023459 0.026854 3.35823 8.75320 20.47700 -0.012493 -0.003962 -0.003516 3.89062 0.34499 11.77466 0.000873 -0.006632 -0.006616 6.96347 3.80291 20.47700 -0.012493 -0.003962 -0.003516 0.28538 5.29529 11.77466 0.000873 -0.006632 -0.006616 3.11804 9.34224 18.13425 -0.014112 -0.005257 -0.006400 3.55363 0.99158 14.09438 -0.003112 0.004326 0.052055 6.72328 4.39194 18.13425 -0.014112 -0.005257 -0.006400 -0.05161 5.94187 14.09438 -0.003112 0.004326 0.052055 2.09950 7.28085 18.96804 -0.011806 -0.012397 0.001038 5.09198 2.28430 12.69426 -0.016415 0.006365 0.011275 5.70474 2.33056 18.96804 -0.011806 -0.012397 0.001038 1.48675 7.23459 12.69426 -0.016415 0.006365 0.011275 1.10704 0.60915 16.56682 0.014796 -0.030511 -0.007572 5.41084 8.78538 14.20718 -0.010405 0.000743 -0.073633 4.71227 5.55945 16.56682 0.014796 -0.030511 -0.007572 1.80560 3.83508 14.20718 -0.010405 0.000743 -0.073633 1.84050 5.21816 16.62861 0.004090 -0.026579 0.004633 4.87108 4.59527 13.88814 -0.011483 -0.014257 -0.002753 5.44574 0.26786 16.62861 0.004090 -0.026579 0.004633 1.26585 9.54556 13.88814 -0.011483 -0.014257 -0.002753 0.51729 7.71149 15.87156 0.023578 0.019703 0.013010 6.70495 1.89823 14.61783 0.014347 -0.015629 0.033317 4.12253 2.76119 15.87156 0.023578 0.019703 0.013010 3.09972 6.84853 14.61783 0.014347 -0.015629 0.033317 1.29368 0.58185 20.65372 -0.033200 -0.012264 -0.014908 1.27777 7.88489 22.00762 0.006990 0.022117 0.005794 4.89892 5.53215 20.65372 -0.033200 -0.012264 -0.014908 4.88300 2.93459 22.00762 0.006990 0.022117 0.005794 1.80227 5.50942 20.78766 -0.011115 -0.007947 -0.009777 1.85535 2.91304 21.98065 0.000100 0.006990 0.004464 5.40750 0.55912 20.78766 -0.011115 -0.007947 -0.009777 5.46058 7.86333 21.98065 0.000100 0.006990 0.004464 3.46404 5.10324 23.15752 -0.008537 0.019490 0.000281 3.31742 3.34991 19.41221 -0.001320 0.003126 -0.026395 7.06928 0.15295 23.15752 -0.008537 0.019490 0.000281 6.92266 8.30021 19.41221 -0.001320 0.003126 -0.026395 0.92025 1.34598 17.17432 0.001803 0.014492 0.016285 5.73935 8.25192 13.36773 -0.004730 0.019922 0.043995 4.52548 6.29628 17.17432 0.001803 0.014492 0.016285 2.13411 3.30162 13.36773 -0.004730 0.019922 0.043995 1.82985 0.09327 16.97297 -0.002616 0.007852 -0.007924 4.71829 9.43296 13.91041 0.032112 -0.015941 0.021463 5.43508 5.04357 16.97297 -0.002616 0.007852 -0.007924 1.11306 4.48267 13.91041 0.032112 -0.015941 0.021463 1.10753 4.63156 16.36557 0.010785 -0.003318 -0.015655 5.71985 5.12569 13.91796 0.022572 -0.001219 -0.009245 4.71276 9.58186 16.36557 0.010785 -0.003318 -0.015655 2.11462 0.17540 13.91796 0.022572 -0.001219 -0.009245 1.45527 6.12343 16.51220 -0.000121 0.003805 0.002584 4.96343 3.83754 13.23695 0.013227 0.009360 0.012294 5.06050 1.17314 16.51220 -0.000121 0.003805 0.002584 1.35819 8.78783 13.23695 0.013227 0.009360 0.012294 1.39145 7.91780 15.46320 -0.011824 -0.016577 0.012643 6.10048 2.00536 13.78096 -0.017783 0.004758 -0.017225 4.99669 2.96751 15.46320 -0.011824 -0.016577 0.012643 2.49524 6.95565 13.78096 -0.017783 0.004758 -0.017225 0.15783 7.03128 15.16667 -0.007893 -0.009899 -0.006213 0.32769 2.37781 14.41172 0.006929 0.008237 -0.001025 3.76307 2.08098 15.16667 -0.007893 -0.009899 -0.006213 3.93293 7.32810 14.41172 0.006929 0.008237 -0.001025 1.13674 1.17781 19.85960 -0.006577 -0.001327 0.002220 1.25644 6.94715 21.67599 -0.009063 -0.008247 -0.007407 4.74197 6.12810 19.85960 -0.006577 -0.001327 0.002220 4.86168 1.99685 21.67599 -0.009063 -0.008247 -0.007407 2.11831 0.05915 20.45421 0.008098 -0.004999 0.003237 2.11984 8.20872 21.58202 0.008350 -0.005547 -0.010139 5.72354 5.00945 20.45421 0.008098 -0.004999 0.003237 5.72507 3.25843 21.58202 0.008350 -0.005547 -0.010139 0.99115 4.96919 20.56261 -0.010643 -0.004476 -0.010180 1.01450 3.20115 21.53380 -0.001469 0.015731 0.019327 4.59639 0.01889 20.56261 -0.010643 -0.004476 -0.010180 4.61973 8.15145 21.53380 -0.001469 0.015731 0.019327 1.96930 6.11037 19.97709 -0.011692 -0.004767 -0.005772 1.86971 1.95744 21.72154 -0.006958 0.007496 -0.018966 5.57454 1.16008 19.97709 -0.011692 -0.004767 -0.005772 5.47494 6.90774 21.72154 -0.006958 0.007496 -0.018966 2.71515 5.65765 23.43594 0.008033 0.009094 0.003888 2.49178 3.14206 18.91248 0.006377 0.008857 0.006611 6.32038 0.70735 23.43594 0.008033 0.009094 0.003888 6.09702 8.09235 18.91248 0.006377 0.008857 0.006611 0.01049 -0.49506 23.86671 -0.014520 -0.006151 0.003681 0.49838 7.96432 18.91766 -0.006762 0.012121 0.010821 3.61572 4.45524 23.86671 -0.014520 -0.006151 0.003681 4.10362 3.01403 18.91766 -0.006762 0.012121 0.010821 ----------------------------------------------------------------------------------- total drift: 0.002451 0.000897 -0.001198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7624967319 eV energy without entropy= -504.7624966914 energy(sigma->0) = -504.76249671 d Force = 0.2652587E-03[-0.762E-04, 0.607E-03] d Energy = 0.2835784E-03-0.183E-04 d Force = 0.1248688E+01[ 0.125E+01, 0.124E+01] d Ewald = 0.1248686E+01 0.195E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7176325E-03 (-0.7442630E-02) number of electron 320.0000002 magnetization augmentation part 24.2938054 magnetization free energy = -0.499450904105E+03 energy without entropy= -0.499450904067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1371635E-03 (-0.1620906E-03) number of electron 320.0000002 magnetization augmentation part 24.2941008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 1.0725 free energy = -0.499451041268E+03 energy without entropy= -0.499451041232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1309577E-04 (-0.4111595E-05) number of electron 320.0000002 magnetization augmentation part 24.2939470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.0566 1.7793 free energy = -0.499451028172E+03 energy without entropy= -0.499451028136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2220528E-05 (-0.1934521E-05) number of electron 320.0000002 magnetization augmentation part 24.2939470 magnetization free energy = -0.499451025952E+03 energy without entropy= -0.499451025916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6323 2 -41.6323 3 -44.6162 4 -44.6162 5-100.0877 6 -95.9998 7-100.0877 8 -95.9998 9 -79.8542 10 -75.6620 11 -79.8542 12 -75.6620 13 -80.1857 14 -75.2645 15 -80.1857 16 -75.2645 17 -79.4218 18 -76.1489 19 -79.4218 20 -76.1489 21 -79.7728 22 -75.9057 23 -79.7728 24 -75.9057 25 -78.5489 26 -77.0623 27 -78.5489 28 -77.0623 29 -78.3745 30 -76.6536 31 -78.3745 32 -76.6536 33 -77.5295 34 -77.2536 35 -77.5295 36 -77.2536 37 -80.7602 38 -80.7757 39 -80.7602 40 -80.7757 41 -80.7281 42 -80.5536 43 -80.7281 44 -80.5536 45 -81.6707 46 -79.9028 47 -81.6707 48 -79.9028 49 -42.4815 50 -39.3419 51 -42.4815 52 -39.3419 53 -42.3397 54 -40.4842 55 -42.3397 56 -40.4842 57 -42.2842 58 -39.8394 59 -42.2842 60 -39.8394 61 -41.7643 62 -39.7444 63 -41.7643 64 -39.7444 65 -41.3502 66 -39.7068 67 -41.3502 68 -39.7068 69 -39.9970 70 -40.9682 71 -39.9970 72 -40.9682 73 -43.7950 74 -44.2008 75 -43.7950 76 -44.2008 77 -44.1072 78 -44.1859 79 -44.1072 80 -44.1859 81 -44.0466 82 -44.0660 83 -44.0466 84 -44.0660 85 -43.4581 86 -44.0583 87 -43.4581 88 -44.0583 89 -45.5340 90 -43.2814 91 -45.5340 92 -43.2814 93 -45.4901 94 -43.2478 95 -45.4901 96 -43.2478 E-fermi : -1.7121 XC(G=0): -4.2385 alpha+bet : -3.1374 Fermi energy: -1.7120977157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5364 2.00000 2 -28.5186 2.00000 3 -26.3774 2.00000 4 -26.3680 2.00000 5 -25.7401 2.00000 6 -25.6514 2.00000 7 -25.5316 2.00000 8 -25.4543 2.00000 9 -25.4251 2.00000 10 -25.2035 2.00000 11 -25.0715 2.00000 12 -25.0272 2.00000 13 -24.6303 2.00000 14 -24.6216 2.00000 15 -24.4114 2.00000 16 -24.3974 2.00000 17 -24.3893 2.00000 18 -24.3763 2.00000 19 -24.3299 2.00000 20 -24.3211 2.00000 21 -24.1513 2.00000 22 -24.0488 2.00000 23 -23.3087 2.00000 24 -23.2860 2.00000 25 -23.1051 2.00000 26 -23.1041 2.00000 27 -22.1478 2.00000 28 -22.1475 2.00000 29 -21.8044 2.00000 30 -21.7959 2.00000 31 -21.5880 2.00000 32 -21.5058 2.00000 33 -21.3019 2.00000 34 -21.1900 2.00000 35 -20.3438 2.00000 36 -20.2812 2.00000 37 -20.2547 2.00000 38 -20.2237 2.00000 39 -20.0844 2.00000 40 -20.0115 2.00000 41 -14.8472 2.00000 42 -14.4520 2.00000 43 -14.2385 2.00000 44 -14.2154 2.00000 45 -13.8679 2.00000 46 -13.7400 2.00000 47 -13.4818 2.00000 48 -13.1432 2.00000 49 -12.9866 2.00000 50 -12.8727 2.00000 51 -12.8565 2.00000 52 -12.8189 2.00000 53 -12.6043 2.00000 54 -12.5844 2.00000 55 -12.0814 2.00000 56 -11.8516 2.00000 57 -11.7730 2.00000 58 -11.6263 2.00000 59 -11.5729 2.00000 60 -11.3507 2.00000 61 -11.3178 2.00000 62 -11.2314 2.00000 63 -10.9940 2.00000 64 -10.8023 2.00000 65 -10.8017 2.00000 66 -10.7500 2.00000 67 -10.6736 2.00000 68 -10.6688 2.00000 69 -10.5993 2.00000 70 -10.4736 2.00000 71 -10.4304 2.00000 72 -10.2365 2.00000 73 -10.1694 2.00000 74 -10.0593 2.00000 75 -10.0321 2.00000 76 -10.0284 2.00000 77 -9.9631 2.00000 78 -9.7630 2.00000 79 -9.7619 2.00000 80 -9.7492 2.00000 81 -9.7105 2.00000 82 -9.6087 2.00000 83 -9.6059 2.00000 84 -9.4752 2.00000 85 -9.1656 2.00000 86 -8.8855 2.00000 87 -8.7053 2.00000 88 -8.7050 2.00000 89 -8.5183 2.00000 90 -8.4984 2.00000 91 -8.4908 2.00000 92 -8.3687 2.00000 93 -8.3557 2.00000 94 -8.3377 2.00000 95 -8.2138 2.00000 96 -8.1349 2.00000 97 -8.0947 2.00000 98 -8.0447 2.00000 99 -7.9831 2.00000 100 -7.9793 2.00000 101 -7.9187 2.00000 102 -7.9149 2.00000 103 -7.8984 2.00000 104 -7.8463 2.00000 105 -7.8316 2.00000 106 -7.7824 2.00000 107 -7.7619 2.00000 108 -7.7420 2.00000 109 -7.7298 2.00000 110 -7.5248 2.00000 111 -7.4982 2.00000 112 -7.4526 2.00000 113 -7.4464 2.00000 114 -7.2990 2.00000 115 -7.1089 2.00000 116 -6.9212 2.00000 117 -6.7954 2.00000 118 -6.7522 2.00000 119 -6.7416 2.00000 120 -6.7109 2.00000 121 -6.6938 2.00000 122 -6.6865 2.00000 123 -6.4640 2.00000 124 -6.4556 2.00000 125 -6.3361 2.00000 126 -6.3142 2.00000 127 -6.2362 2.00000 128 -6.2335 2.00000 129 -6.1881 2.00000 130 -6.0380 2.00000 131 -6.0275 2.00000 132 -5.9817 2.00000 133 -5.3809 2.00000 134 -5.2962 2.00000 135 -5.2913 2.00000 136 -5.1920 2.00000 137 -5.0013 2.00000 138 -4.9393 2.00000 139 -4.8090 2.00000 140 -4.7333 2.00000 141 -4.4758 2.00000 142 -4.4646 2.00000 143 -4.3978 2.00000 144 -4.2556 2.00000 145 -4.2476 2.00000 146 -4.1233 2.00000 147 -3.9004 2.00000 148 -3.8747 2.00000 149 -3.7868 2.00000 150 -3.7708 2.00000 151 -3.6751 2.00000 152 -3.6515 2.00000 153 -3.5584 2.00000 154 -3.4167 2.00000 155 -2.4303 2.00000 156 -2.3704 2.00000 157 -2.2144 2.00000 158 -2.1131 2.00000 159 -1.9182 2.00000 160 -1.8934 2.00000 161 -1.5353 0.00000 162 -0.3361 0.00000 163 -0.0210 0.00000 164 0.3428 0.00000 165 1.0433 0.00000 166 1.2296 0.00000 167 1.4674 0.00000 168 1.8327 0.00000 169 1.9254 0.00000 170 1.9664 0.00000 171 1.9825 0.00000 172 2.2009 0.00000 173 2.4428 0.00000 174 2.5056 0.00000 175 2.6808 0.00000 176 2.7587 0.00000 177 2.8359 0.00000 178 2.9498 0.00000 179 2.9668 0.00000 180 2.9825 0.00000 181 2.9949 0.00000 182 3.1539 0.00000 183 3.1635 0.00000 184 3.2588 0.00000 185 3.3247 0.00000 186 3.4919 0.00000 187 3.5636 0.00000 188 3.7386 0.00000 189 3.7394 0.00000 190 3.7564 0.00000 191 3.8022 0.00000 192 3.9280 0.00000 193 4.1169 0.00000 194 4.1222 0.00000 195 4.1579 0.00000 196 4.2144 0.00000 197 4.2974 0.00000 198 4.4610 0.00000 199 4.4902 0.00000 200 4.6165 0.00000 201 4.7060 0.00000 202 4.8903 0.00000 203 4.9521 0.00000 204 5.0116 0.00000 205 5.1895 0.00000 206 5.2199 0.00000 207 5.2698 0.00000 208 5.2923 0.00000 209 5.3238 0.00000 210 5.3409 0.00000 211 5.4522 0.00000 212 5.4834 0.00000 213 5.5496 0.00000 214 5.5883 0.00000 215 5.6470 0.00000 216 5.6642 0.00000 217 5.7126 0.00000 218 5.7870 0.00000 219 5.7896 0.00000 220 5.8755 0.00000 221 5.8966 0.00000 222 5.9516 0.00000 223 5.9701 0.00000 224 6.0635 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5297 2.00000 2 -28.5208 2.00000 3 -26.3746 2.00000 4 -26.3699 2.00000 5 -25.7222 2.00000 6 -25.6792 2.00000 7 -25.5101 2.00000 8 -25.4728 2.00000 9 -25.3809 2.00000 10 -25.2700 2.00000 11 -25.0655 2.00000 12 -25.0441 2.00000 13 -24.6880 2.00000 14 -24.6749 2.00000 15 -24.4419 2.00000 16 -24.4283 2.00000 17 -24.4050 2.00000 18 -24.3939 2.00000 19 -24.2184 2.00000 20 -24.1850 2.00000 21 -24.1302 2.00000 22 -24.0522 2.00000 23 -23.3039 2.00000 24 -23.2924 2.00000 25 -23.1052 2.00000 26 -23.1047 2.00000 27 -22.1447 2.00000 28 -22.1441 2.00000 29 -21.8328 2.00000 30 -21.8315 2.00000 31 -21.5442 2.00000 32 -21.5022 2.00000 33 -21.2645 2.00000 34 -21.2120 2.00000 35 -20.3248 2.00000 36 -20.2881 2.00000 37 -20.2593 2.00000 38 -20.2492 2.00000 39 -20.0602 2.00000 40 -20.0238 2.00000 41 -14.8265 2.00000 42 -14.6526 2.00000 43 -14.2335 2.00000 44 -14.2213 2.00000 45 -13.8736 2.00000 46 -13.7931 2.00000 47 -13.3372 2.00000 48 -13.2928 2.00000 49 -13.1036 2.00000 50 -13.0294 2.00000 51 -12.7972 2.00000 52 -12.7643 2.00000 53 -12.5812 2.00000 54 -12.5203 2.00000 55 -11.9883 2.00000 56 -11.9269 2.00000 57 -11.5929 2.00000 58 -11.5178 2.00000 59 -11.4870 2.00000 60 -11.2927 2.00000 61 -11.2614 2.00000 62 -11.2317 2.00000 63 -10.9576 2.00000 64 -10.8341 2.00000 65 -10.8043 2.00000 66 -10.7507 2.00000 67 -10.7061 2.00000 68 -10.6426 2.00000 69 -10.5939 2.00000 70 -10.5003 2.00000 71 -10.3056 2.00000 72 -10.2288 2.00000 73 -10.1201 2.00000 74 -10.0759 2.00000 75 -10.0453 2.00000 76 -9.9879 2.00000 77 -9.9710 2.00000 78 -9.9514 2.00000 79 -9.7440 2.00000 80 -9.7300 2.00000 81 -9.6983 2.00000 82 -9.5929 2.00000 83 -9.5513 2.00000 84 -9.4510 2.00000 85 -9.1090 2.00000 86 -8.8780 2.00000 87 -8.8067 2.00000 88 -8.7229 2.00000 89 -8.5777 2.00000 90 -8.5507 2.00000 91 -8.4074 2.00000 92 -8.3803 2.00000 93 -8.3286 2.00000 94 -8.2869 2.00000 95 -8.2140 2.00000 96 -8.1269 2.00000 97 -8.0802 2.00000 98 -8.0771 2.00000 99 -8.0465 2.00000 100 -8.0399 2.00000 101 -8.0205 2.00000 102 -7.9835 2.00000 103 -7.9416 2.00000 104 -7.8362 2.00000 105 -7.8163 2.00000 106 -7.7659 2.00000 107 -7.7221 2.00000 108 -7.7134 2.00000 109 -7.6664 2.00000 110 -7.5059 2.00000 111 -7.4891 2.00000 112 -7.4764 2.00000 113 -7.4376 2.00000 114 -7.4320 2.00000 115 -7.0565 2.00000 116 -7.0161 2.00000 117 -6.8171 2.00000 118 -6.7992 2.00000 119 -6.7314 2.00000 120 -6.7154 2.00000 121 -6.6547 2.00000 122 -6.6047 2.00000 123 -6.4081 2.00000 124 -6.3856 2.00000 125 -6.3365 2.00000 126 -6.3354 2.00000 127 -6.2734 2.00000 128 -6.2112 2.00000 129 -6.1876 2.00000 130 -6.1540 2.00000 131 -6.0984 2.00000 132 -6.0715 2.00000 133 -5.3675 2.00000 134 -5.3289 2.00000 135 -5.2895 2.00000 136 -5.2060 2.00000 137 -4.9792 2.00000 138 -4.9416 2.00000 139 -4.7950 2.00000 140 -4.7624 2.00000 141 -4.4782 2.00000 142 -4.4678 2.00000 143 -4.3426 2.00000 144 -4.2879 2.00000 145 -4.2506 2.00000 146 -4.1998 2.00000 147 -3.9163 2.00000 148 -3.9083 2.00000 149 -3.7556 2.00000 150 -3.7442 2.00000 151 -3.6751 2.00000 152 -3.6740 2.00000 153 -3.5121 2.00000 154 -3.4420 2.00000 155 -2.4011 2.00000 156 -2.3730 2.00000 157 -2.1856 2.00000 158 -2.1355 2.00000 159 -1.9191 2.00000 160 -1.9075 2.00000 161 -1.1864 0.00000 162 -0.4693 0.00000 163 0.3222 0.00000 164 0.3740 0.00000 165 0.7679 0.00000 166 1.1159 0.00000 167 1.5327 0.00000 168 1.5778 0.00000 169 1.7549 0.00000 170 1.8545 0.00000 171 2.1675 0.00000 172 2.3384 0.00000 173 2.4400 0.00000 174 2.4724 0.00000 175 2.5854 0.00000 176 2.7137 0.00000 177 2.7540 0.00000 178 2.9075 0.00000 179 3.0420 0.00000 180 3.0789 0.00000 181 3.1366 0.00000 182 3.1524 0.00000 183 3.2743 0.00000 184 3.3466 0.00000 185 3.3649 0.00000 186 3.4743 0.00000 187 3.5153 0.00000 188 3.7052 0.00000 189 3.7376 0.00000 190 3.8340 0.00000 191 3.8836 0.00000 192 4.0495 0.00000 193 4.1491 0.00000 194 4.2001 0.00000 195 4.2601 0.00000 196 4.3666 0.00000 197 4.4812 0.00000 198 4.5222 0.00000 199 4.5970 0.00000 200 4.6343 0.00000 201 4.7864 0.00000 202 4.8073 0.00000 203 4.8820 0.00000 204 4.9564 0.00000 205 4.9844 0.00000 206 5.1124 0.00000 207 5.1501 0.00000 208 5.1926 0.00000 209 5.3073 0.00000 210 5.4158 0.00000 211 5.4199 0.00000 212 5.5087 0.00000 213 5.5182 0.00000 214 5.5280 0.00000 215 5.6370 0.00000 216 5.6520 0.00000 217 5.7479 0.00000 218 5.7856 0.00000 219 5.8024 0.00000 220 5.8374 0.00000 221 5.9233 0.00000 222 5.9239 0.00000 223 6.0108 0.00000 224 6.0263 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5275 2.00000 2 -28.5275 2.00000 3 -26.3726 2.00000 4 -26.3726 2.00000 5 -25.6901 2.00000 6 -25.6901 2.00000 7 -25.5494 2.00000 8 -25.5494 2.00000 9 -25.2329 2.00000 10 -25.2329 2.00000 11 -25.0855 2.00000 12 -25.0855 2.00000 13 -24.6241 2.00000 14 -24.6241 2.00000 15 -24.4005 2.00000 16 -24.4005 2.00000 17 -24.3863 2.00000 18 -24.3863 2.00000 19 -24.3266 2.00000 20 -24.3266 2.00000 21 -24.0955 2.00000 22 -24.0955 2.00000 23 -23.2977 2.00000 24 -23.2977 2.00000 25 -23.1047 2.00000 26 -23.1047 2.00000 27 -22.1477 2.00000 28 -22.1477 2.00000 29 -21.8016 2.00000 30 -21.8016 2.00000 31 -21.5444 2.00000 32 -21.5444 2.00000 33 -21.2505 2.00000 34 -21.2505 2.00000 35 -20.3084 2.00000 36 -20.3084 2.00000 37 -20.2382 2.00000 38 -20.2382 2.00000 39 -20.0494 2.00000 40 -20.0494 2.00000 41 -14.7016 2.00000 42 -14.7016 2.00000 43 -14.2279 2.00000 44 -14.2279 2.00000 45 -13.6359 2.00000 46 -13.6359 2.00000 47 -13.4380 2.00000 48 -13.4380 2.00000 49 -12.9297 2.00000 50 -12.9297 2.00000 51 -12.8478 2.00000 52 -12.8478 2.00000 53 -12.6319 2.00000 54 -12.6319 2.00000 55 -11.9204 2.00000 56 -11.9204 2.00000 57 -11.6359 2.00000 58 -11.6359 2.00000 59 -11.4889 2.00000 60 -11.4889 2.00000 61 -11.2974 2.00000 62 -11.2974 2.00000 63 -10.8834 2.00000 64 -10.8834 2.00000 65 -10.7631 2.00000 66 -10.7631 2.00000 67 -10.7280 2.00000 68 -10.7280 2.00000 69 -10.5952 2.00000 70 -10.5952 2.00000 71 -10.2961 2.00000 72 -10.2961 2.00000 73 -10.0956 2.00000 74 -10.0956 2.00000 75 -10.0072 2.00000 76 -10.0072 2.00000 77 -9.8505 2.00000 78 -9.8505 2.00000 79 -9.7348 2.00000 80 -9.7348 2.00000 81 -9.6810 2.00000 82 -9.6810 2.00000 83 -9.5644 2.00000 84 -9.5644 2.00000 85 -8.9792 2.00000 86 -8.9792 2.00000 87 -8.7095 2.00000 88 -8.7095 2.00000 89 -8.5220 2.00000 90 -8.5220 2.00000 91 -8.4552 2.00000 92 -8.4552 2.00000 93 -8.3406 2.00000 94 -8.3406 2.00000 95 -8.1593 2.00000 96 -8.1593 2.00000 97 -8.0635 2.00000 98 -8.0635 2.00000 99 -8.0339 2.00000 100 -8.0339 2.00000 101 -7.9449 2.00000 102 -7.9449 2.00000 103 -7.8601 2.00000 104 -7.8601 2.00000 105 -7.7669 2.00000 106 -7.7669 2.00000 107 -7.7386 2.00000 108 -7.7386 2.00000 109 -7.5428 2.00000 110 -7.5428 2.00000 111 -7.4793 2.00000 112 -7.4793 2.00000 113 -7.4272 2.00000 114 -7.4272 2.00000 115 -7.0641 2.00000 116 -7.0641 2.00000 117 -6.8547 2.00000 118 -6.8547 2.00000 119 -6.7176 2.00000 120 -6.7176 2.00000 121 -6.6525 2.00000 122 -6.6525 2.00000 123 -6.4165 2.00000 124 -6.4165 2.00000 125 -6.3098 2.00000 126 -6.3098 2.00000 127 -6.2153 2.00000 128 -6.2153 2.00000 129 -6.1353 2.00000 130 -6.1353 2.00000 131 -6.0167 2.00000 132 -6.0167 2.00000 133 -5.3129 2.00000 134 -5.3129 2.00000 135 -5.2340 2.00000 136 -5.2340 2.00000 137 -4.9856 2.00000 138 -4.9856 2.00000 139 -4.7672 2.00000 140 -4.7672 2.00000 141 -4.4570 2.00000 142 -4.4570 2.00000 143 -4.3013 2.00000 144 -4.3013 2.00000 145 -4.2339 2.00000 146 -4.2339 2.00000 147 -3.9058 2.00000 148 -3.9058 2.00000 149 -3.7461 2.00000 150 -3.7461 2.00000 151 -3.6931 2.00000 152 -3.6931 2.00000 153 -3.4799 2.00000 154 -3.4799 2.00000 155 -2.3919 2.00000 156 -2.3919 2.00000 157 -2.1634 2.00000 158 -2.1634 2.00000 159 -1.9118 2.00000 160 -1.9118 2.00000 161 -1.1165 0.00000 162 -1.1165 0.00000 163 0.3942 0.00000 164 0.3942 0.00000 165 1.2136 0.00000 166 1.2136 0.00000 167 1.5666 0.00000 168 1.5666 0.00000 169 1.8680 0.00000 170 1.8680 0.00000 171 2.1263 0.00000 172 2.1263 0.00000 173 2.4399 0.00000 174 2.4399 0.00000 175 2.6366 0.00000 176 2.6366 0.00000 177 2.8958 0.00000 178 2.8958 0.00000 179 3.0187 0.00000 180 3.0187 0.00000 181 3.0936 0.00000 182 3.0936 0.00000 183 3.2306 0.00000 184 3.2306 0.00000 185 3.3778 0.00000 186 3.3778 0.00000 187 3.5786 0.00000 188 3.5786 0.00000 189 3.7442 0.00000 190 3.7442 0.00000 191 3.9339 0.00000 192 3.9339 0.00000 193 4.2767 0.00000 194 4.2767 0.00000 195 4.4121 0.00000 196 4.4121 0.00000 197 4.4972 0.00000 198 4.4972 0.00000 199 4.5960 0.00000 200 4.5960 0.00000 201 4.7557 0.00000 202 4.7557 0.00000 203 4.9612 0.00000 204 4.9612 0.00000 205 4.9985 0.00000 206 4.9985 0.00000 207 5.1661 0.00000 208 5.1661 0.00000 209 5.1726 0.00000 210 5.1726 0.00000 211 5.4145 0.00000 212 5.4145 0.00000 213 5.5382 0.00000 214 5.5382 0.00000 215 5.5979 0.00000 216 5.5979 0.00000 217 5.6709 0.00000 218 5.6709 0.00000 219 5.8004 0.00000 220 5.8004 0.00000 221 5.8986 0.00000 222 5.8986 0.00000 223 5.9323 0.00000 224 5.9323 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5254 2.00000 2 -28.5251 2.00000 3 -26.3735 2.00000 4 -26.3708 2.00000 5 -25.6855 2.00000 6 -25.6729 2.00000 7 -25.5721 2.00000 8 -25.5627 2.00000 9 -25.2335 2.00000 10 -25.2079 2.00000 11 -25.1121 2.00000 12 -25.0930 2.00000 13 -24.6917 2.00000 14 -24.6887 2.00000 15 -24.4384 2.00000 16 -24.4273 2.00000 17 -24.3998 2.00000 18 -24.3990 2.00000 19 -24.2061 2.00000 20 -24.2026 2.00000 21 -24.0852 2.00000 22 -24.0840 2.00000 23 -23.3049 2.00000 24 -23.2910 2.00000 25 -23.1065 2.00000 26 -23.1041 2.00000 27 -22.1467 2.00000 28 -22.1423 2.00000 29 -21.8400 2.00000 30 -21.8297 2.00000 31 -21.5313 2.00000 32 -21.5005 2.00000 33 -21.2694 2.00000 34 -21.2162 2.00000 35 -20.3251 2.00000 36 -20.2915 2.00000 37 -20.2540 2.00000 38 -20.2511 2.00000 39 -20.0661 2.00000 40 -20.0175 2.00000 41 -14.7846 2.00000 42 -14.7285 2.00000 43 -14.2377 2.00000 44 -14.2185 2.00000 45 -13.7509 2.00000 46 -13.7322 2.00000 47 -13.4312 2.00000 48 -13.3627 2.00000 49 -13.1013 2.00000 50 -13.0602 2.00000 51 -12.8277 2.00000 52 -12.7485 2.00000 53 -12.5704 2.00000 54 -12.5545 2.00000 55 -11.8637 2.00000 56 -11.7798 2.00000 57 -11.6775 2.00000 58 -11.6514 2.00000 59 -11.4503 2.00000 60 -11.3337 2.00000 61 -11.3015 2.00000 62 -11.1356 2.00000 63 -10.9666 2.00000 64 -10.8560 2.00000 65 -10.7830 2.00000 66 -10.7792 2.00000 67 -10.7210 2.00000 68 -10.6588 2.00000 69 -10.6209 2.00000 70 -10.4709 2.00000 71 -10.2464 2.00000 72 -10.2442 2.00000 73 -10.0866 2.00000 74 -10.0862 2.00000 75 -10.0354 2.00000 76 -9.9712 2.00000 77 -9.9660 2.00000 78 -9.9441 2.00000 79 -9.7098 2.00000 80 -9.6947 2.00000 81 -9.6906 2.00000 82 -9.6524 2.00000 83 -9.5458 2.00000 84 -9.5256 2.00000 85 -9.0543 2.00000 86 -9.0046 2.00000 87 -8.7686 2.00000 88 -8.7482 2.00000 89 -8.6209 2.00000 90 -8.5563 2.00000 91 -8.4076 2.00000 92 -8.3923 2.00000 93 -8.3071 2.00000 94 -8.2863 2.00000 95 -8.1808 2.00000 96 -8.1651 2.00000 97 -8.1240 2.00000 98 -8.0978 2.00000 99 -8.0322 2.00000 100 -8.0194 2.00000 101 -7.9809 2.00000 102 -7.9769 2.00000 103 -7.8988 2.00000 104 -7.8548 2.00000 105 -7.7869 2.00000 106 -7.7623 2.00000 107 -7.6769 2.00000 108 -7.6707 2.00000 109 -7.5614 2.00000 110 -7.5553 2.00000 111 -7.5308 2.00000 112 -7.4519 2.00000 113 -7.4339 2.00000 114 -7.3869 2.00000 115 -7.1540 2.00000 116 -7.0180 2.00000 117 -6.9545 2.00000 118 -6.7589 2.00000 119 -6.7363 2.00000 120 -6.6978 2.00000 121 -6.6421 2.00000 122 -6.6389 2.00000 123 -6.4360 2.00000 124 -6.3900 2.00000 125 -6.3588 2.00000 126 -6.2596 2.00000 127 -6.2515 2.00000 128 -6.2251 2.00000 129 -6.1879 2.00000 130 -6.1558 2.00000 131 -6.0844 2.00000 132 -6.0777 2.00000 133 -5.3886 2.00000 134 -5.3096 2.00000 135 -5.2859 2.00000 136 -5.1791 2.00000 137 -4.9934 2.00000 138 -4.9096 2.00000 139 -4.8033 2.00000 140 -4.8000 2.00000 141 -4.5112 2.00000 142 -4.3966 2.00000 143 -4.3581 2.00000 144 -4.3082 2.00000 145 -4.2294 2.00000 146 -4.2062 2.00000 147 -3.9158 2.00000 148 -3.9029 2.00000 149 -3.8032 2.00000 150 -3.7119 2.00000 151 -3.6862 2.00000 152 -3.6858 2.00000 153 -3.4905 2.00000 154 -3.4407 2.00000 155 -2.4099 2.00000 156 -2.3729 2.00000 157 -2.1945 2.00000 158 -2.1216 2.00000 159 -1.9205 2.00000 160 -1.9019 2.00000 161 -0.9233 0.00000 162 -0.7673 0.00000 163 0.1818 0.00000 164 0.3003 0.00000 165 0.8948 0.00000 166 1.0621 0.00000 167 1.5458 0.00000 168 1.6629 0.00000 169 2.0450 0.00000 170 2.0699 0.00000 171 2.0901 0.00000 172 2.2654 0.00000 173 2.4743 0.00000 174 2.5256 0.00000 175 2.6171 0.00000 176 2.6686 0.00000 177 2.8413 0.00000 178 2.8844 0.00000 179 2.9736 0.00000 180 3.1102 0.00000 181 3.1417 0.00000 182 3.1569 0.00000 183 3.2285 0.00000 184 3.2498 0.00000 185 3.3311 0.00000 186 3.3923 0.00000 187 3.5997 0.00000 188 3.6245 0.00000 189 3.6882 0.00000 190 3.7162 0.00000 191 3.8619 0.00000 192 3.8994 0.00000 193 4.1575 0.00000 194 4.1723 0.00000 195 4.3255 0.00000 196 4.3862 0.00000 197 4.4587 0.00000 198 4.4762 0.00000 199 4.6541 0.00000 200 4.6806 0.00000 201 4.8025 0.00000 202 4.8404 0.00000 203 4.8616 0.00000 204 4.9801 0.00000 205 4.9978 0.00000 206 5.0175 0.00000 207 5.0455 0.00000 208 5.2045 0.00000 209 5.2532 0.00000 210 5.3619 0.00000 211 5.3972 0.00000 212 5.4894 0.00000 213 5.5893 0.00000 214 5.5986 0.00000 215 5.6619 0.00000 216 5.6620 0.00000 217 5.6781 0.00000 218 5.7250 0.00000 219 5.7762 0.00000 220 5.8232 0.00000 221 5.8764 0.00000 222 5.8829 0.00000 223 5.9310 0.00000 224 6.0199 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289268 Edisp (eV): -5.31214 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78641.08294 79005.43364-85543.62105 -393.68055 371.57828 322.49030 Hartree 83408.01334 83733.30087-77779.62791 -201.82583 188.71348 187.36277 E(xc) -1470.65796 -1470.17344 -1473.86166 -0.92673 0.93828 0.89235 Local ************************158957.10449 560.28610 -527.08816 -483.00810 n-local -842.93363 -835.63030 -856.87276 -3.10802 0.69323 1.02366 augment 206.92573 209.02889 220.03553 2.24051 -2.14359 -1.64630 Kinetic 6065.10077 6082.41415 6266.89734 37.22300 -32.24679 -28.28853 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69188 -6.43509 -5.83065 0.05666 -0.15698 0.01722 ------------------------------------------------------------------------------------- Total 3.27832 1.12596 -3.03803 0.26516 0.28774 -1.15663 in kB 2.82986 0.97193 -2.62243 0.22889 0.24838 -0.99840 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.356E+01 0.224E+01 0.145E+03 -.303E+01 -.168E+01 -.146E+03 -.521E+00 -.594E+00 0.151E+01 -.416E-03 -.104E-03 -.797E-03 0.356E+01 0.224E+01 0.145E+03 -.303E+01 -.168E+01 -.146E+03 -.521E+00 -.594E+00 0.151E+01 -.416E-03 -.104E-03 -.797E-03 -.256E+00 0.405E+00 -.278E+03 -.664E-03 -.103E+01 0.277E+03 0.247E+00 0.632E+00 0.106E+01 0.174E-03 -.978E-04 0.118E-02 -.256E+00 0.405E+00 -.278E+03 -.664E-03 -.103E+01 0.277E+03 0.247E+00 0.632E+00 0.106E+01 0.174E-03 -.978E-04 0.118E-02 -.942E+01 -.749E+01 -.287E+03 0.807E+01 0.897E+01 0.282E+03 0.136E+01 -.147E+01 0.589E+01 -.436E-03 0.175E-02 0.395E-02 0.487E+01 0.225E+01 0.991E+03 -.607E+01 -.519E+01 -.997E+03 0.120E+01 0.293E+01 0.606E+01 0.120E-02 0.123E-02 -.605E-02 -.942E+01 -.749E+01 -.287E+03 0.807E+01 0.897E+01 0.282E+03 0.136E+01 -.147E+01 0.589E+01 -.436E-03 0.175E-02 0.395E-02 0.487E+01 0.225E+01 0.991E+03 -.607E+01 -.519E+01 -.997E+03 0.120E+01 0.293E+01 0.606E+01 0.120E-02 0.123E-02 -.605E-02 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.207E-03 0.266E-03 0.382E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.189E+02 -.897E-03 0.415E-03 -.596E-02 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.207E-03 0.266E-03 0.382E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.189E+02 -.897E-03 0.415E-03 -.596E-02 -.161E+02 -.898E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.204E+01 -.109E+02 -.304E+02 0.894E-03 0.475E-03 0.490E-02 -.166E+02 0.235E+03 0.125E+04 0.199E+02 -.277E+03 -.128E+04 -.335E+01 0.422E+02 0.328E+02 0.661E-03 -.829E-03 -.428E-02 -.161E+02 -.898E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.204E+01 -.109E+02 -.304E+02 0.894E-03 0.475E-03 0.490E-02 -.166E+02 0.235E+03 0.125E+04 0.199E+02 -.277E+03 -.128E+04 -.335E+01 0.422E+02 0.328E+02 0.661E-03 -.829E-03 -.428E-02 0.912E+01 -.202E+03 0.358E+02 -.118E+02 0.243E+03 -.666E+02 0.269E+01 -.408E+02 0.308E+02 -.193E-03 0.154E-02 0.239E-02 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.487E+01 0.133E+02 -.295E+02 0.635E-03 0.528E-03 -.504E-02 0.912E+01 -.202E+03 0.358E+02 -.118E+02 0.243E+03 -.666E+02 0.269E+01 -.408E+02 0.308E+02 -.193E-03 0.154E-02 0.239E-02 0.601E+02 0.987E+02 0.478E+03 -.650E+02 -.112E+03 -.449E+03 0.487E+01 0.133E+02 -.295E+02 0.635E-03 0.528E-03 -.504E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.774E+01 -.965E-03 -.863E-03 0.455E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 0.150E-02 0.435E-03 -.626E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.774E+01 -.965E-03 -.863E-03 0.455E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.725E+01 0.150E-02 0.435E-03 -.626E-02 -.546E+01 -.149E+02 0.194E+03 -.971E+01 0.891E+01 -.229E+03 0.152E+02 0.600E+01 0.350E+02 0.414E-03 -.330E-04 -.307E-03 0.155E+02 0.281E+02 0.591E+03 -.632E+01 -.394E+02 -.565E+03 -.921E+01 0.113E+02 -.267E+02 -.650E-03 -.582E-03 -.202E-02 -.546E+01 -.149E+02 0.194E+03 -.971E+01 0.891E+01 -.229E+03 0.152E+02 0.600E+01 0.350E+02 0.414E-03 -.330E-04 -.307E-03 0.155E+02 0.281E+02 0.591E+03 -.632E+01 -.394E+02 -.565E+03 -.921E+01 0.113E+02 -.267E+02 -.650E-03 -.582E-03 -.202E-02 -.388E+02 0.411E+02 0.947E+02 0.752E+02 -.494E+02 -.766E+02 -.364E+02 0.831E+01 -.181E+02 -.581E-03 -.980E-03 -.391E-05 0.444E+02 -.547E+02 0.730E+03 -.670E+02 0.614E+02 -.719E+03 0.226E+02 -.678E+01 -.119E+02 -.529E-03 -.199E-03 -.458E-02 -.388E+02 0.411E+02 0.947E+02 0.752E+02 -.494E+02 -.766E+02 -.364E+02 0.831E+01 -.181E+02 -.581E-03 -.980E-03 -.391E-05 0.444E+02 -.547E+02 0.730E+03 -.670E+02 0.614E+02 -.719E+03 0.226E+02 -.678E+01 -.119E+02 -.529E-03 -.199E-03 -.458E-02 0.555E+02 -.302E+02 0.169E+03 -.756E+02 0.385E+02 -.137E+03 0.201E+02 -.833E+01 -.317E+02 -.323E-03 -.482E-03 -.149E-02 -.570E+02 -.879E+01 0.523E+03 0.435E+02 -.404E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.789E-03 0.143E-02 -.505E-02 0.555E+02 -.302E+02 0.169E+03 -.756E+02 0.385E+02 -.137E+03 0.201E+02 -.833E+01 -.317E+02 -.323E-03 -.482E-03 -.149E-02 -.570E+02 -.879E+01 0.523E+03 0.435E+02 -.404E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.789E-03 0.143E-02 -.505E-02 0.443E+01 -.746E+01 -.753E+03 -.221E+02 0.871E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 0.258E-03 0.411E-03 0.378E-02 0.314E+02 0.800E+01 -.108E+04 -.526E+02 0.815E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.466E-03 -.457E-03 0.308E-02 0.443E+01 -.746E+01 -.753E+03 -.221E+02 0.871E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 0.258E-03 0.411E-03 0.378E-02 0.314E+02 0.800E+01 -.108E+04 -.526E+02 0.815E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.466E-03 -.457E-03 0.308E-02 0.180E+01 0.197E+01 -.787E+03 0.148E+02 0.493E+00 0.814E+03 -.167E+02 -.246E+01 -.267E+02 -.355E-03 -.240E-03 0.282E-02 -.316E+02 0.890E+01 -.108E+04 0.531E+02 0.936E+01 0.110E+04 -.215E+02 -.183E+02 -.267E+02 -.203E-03 -.384E-03 0.297E-02 0.180E+01 0.197E+01 -.787E+03 0.148E+02 0.493E+00 0.814E+03 -.167E+02 -.246E+01 -.267E+02 -.355E-03 -.240E-03 0.282E-02 -.316E+02 0.890E+01 -.108E+04 0.531E+02 0.936E+01 0.110E+04 -.215E+02 -.183E+02 -.267E+02 -.203E-03 -.384E-03 0.297E-02 -.303E+02 -.354E+02 -.110E+04 0.555E+02 0.422E+02 0.107E+04 -.251E+02 -.682E+01 0.333E+02 0.282E-03 0.795E-03 0.221E-02 0.533E+01 -.102E+02 -.396E+03 -.405E+01 0.250E+02 0.421E+03 -.128E+01 -.149E+02 -.248E+02 0.211E-03 -.215E-03 0.437E-02 -.303E+02 -.354E+02 -.110E+04 0.555E+02 0.422E+02 0.107E+04 -.251E+02 -.682E+01 0.333E+02 0.282E-03 0.795E-03 0.221E-02 0.533E+01 -.102E+02 -.396E+03 -.405E+01 0.250E+02 0.421E+03 -.128E+01 -.149E+02 -.248E+02 0.211E-03 -.215E-03 0.437E-02 0.957E+01 -.533E+02 -.243E+02 -.112E+02 0.597E+02 0.294E+02 0.171E+01 -.641E+01 -.507E+01 -.461E-04 0.192E-03 0.232E-03 0.122E+01 0.116E+02 0.173E+03 0.490E+00 -.145E+02 -.178E+03 -.172E+01 0.285E+01 0.449E+01 -.639E-04 -.101E-03 -.973E-03 0.957E+01 -.533E+02 -.243E+02 -.112E+02 0.597E+02 0.294E+02 0.171E+01 -.641E+01 -.507E+01 -.461E-04 0.192E-03 0.232E-03 0.122E+01 0.116E+02 0.173E+03 0.490E+00 -.145E+02 -.178E+03 -.172E+01 0.285E+01 0.449E+01 -.639E-04 -.101E-03 -.973E-03 -.496E+02 0.319E+02 -.482E+01 0.557E+02 -.363E+02 0.811E+01 -.615E+01 0.448E+01 -.327E+01 0.319E-03 -.176E-03 0.327E-03 0.413E+02 -.235E+02 0.135E+03 -.467E+02 0.285E+02 -.137E+03 0.543E+01 -.501E+01 0.223E+01 0.396E-04 -.138E-03 -.721E-03 -.496E+02 0.319E+02 -.482E+01 0.557E+02 -.363E+02 0.811E+01 -.615E+01 0.448E+01 -.327E+01 0.319E-03 -.176E-03 0.327E-03 0.413E+02 -.235E+02 0.135E+03 -.467E+02 0.285E+02 -.137E+03 0.543E+01 -.501E+01 0.223E+01 0.396E-04 -.138E-03 -.721E-03 0.566E+02 0.520E+02 0.508E+02 -.627E+02 -.572E+02 -.530E+02 0.619E+01 0.515E+01 0.224E+01 0.323E-03 0.207E-03 0.642E-04 -.349E+02 -.245E+02 0.113E+03 0.410E+02 0.284E+02 -.113E+03 -.606E+01 -.389E+01 -.272E+00 0.177E-03 0.108E-03 -.777E-03 0.566E+02 0.520E+02 0.508E+02 -.627E+02 -.572E+02 -.530E+02 0.619E+01 0.515E+01 0.224E+01 0.323E-03 0.207E-03 0.642E-04 -.349E+02 -.245E+02 0.113E+03 0.410E+02 0.284E+02 -.113E+03 -.606E+01 -.389E+01 -.272E+00 0.177E-03 0.108E-03 -.777E-03 0.249E+02 -.568E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.840E+00 0.468E-04 -.334E-03 0.225E-04 -.845E+01 0.218E+02 0.190E+03 0.904E+01 -.272E+02 -.195E+03 -.563E+00 0.542E+01 0.477E+01 0.305E-04 -.641E-03 -.125E-02 0.249E+02 -.568E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.840E+00 0.468E-04 -.334E-03 0.225E-04 -.845E+01 0.218E+02 0.190E+03 0.904E+01 -.272E+02 -.195E+03 -.563E+00 0.542E+01 0.477E+01 0.305E-04 -.641E-03 -.125E-02 -.671E+02 -.215E+02 0.763E+02 0.742E+02 0.231E+02 -.795E+02 -.709E+01 -.171E+01 0.328E+01 -.102E-03 -.124E-03 -.298E-03 0.141E+01 -.252E+01 0.163E+03 -.484E+01 0.307E+01 -.168E+03 0.343E+01 -.545E+00 0.474E+01 -.192E-03 0.138E-03 -.112E-02 -.671E+02 -.215E+02 0.763E+02 0.742E+02 0.231E+02 -.795E+02 -.709E+01 -.171E+01 0.328E+01 -.102E-03 -.124E-03 -.298E-03 0.141E+01 -.252E+01 0.163E+03 -.484E+01 0.307E+01 -.168E+03 0.343E+01 -.545E+00 0.474E+01 -.192E-03 0.138E-03 -.112E-02 0.298E+02 0.260E+02 0.822E+02 -.320E+02 -.299E+02 -.861E+02 0.218E+01 0.380E+01 0.383E+01 0.966E-04 0.221E-03 -.257E-03 -.596E+02 -.332E+02 0.114E+03 0.664E+02 0.372E+02 -.116E+03 -.685E+01 -.394E+01 0.159E+01 0.841E-04 0.254E-03 -.737E-03 0.298E+02 0.260E+02 0.822E+02 -.320E+02 -.299E+02 -.861E+02 0.218E+01 0.380E+01 0.383E+01 0.966E-04 0.221E-03 -.257E-03 -.596E+02 -.332E+02 0.114E+03 0.664E+02 0.372E+02 -.116E+03 -.685E+01 -.394E+01 0.159E+01 0.841E-04 0.254E-03 -.737E-03 0.325E+01 -.217E+02 -.399E+02 -.444E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.571E+01 0.122E-03 -.242E-03 0.956E-03 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.697E+02 0.147E+03 0.226E+00 0.719E+01 0.244E+01 0.382E-04 0.429E-03 0.722E-03 0.325E+01 -.217E+02 -.399E+02 -.444E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.571E+01 0.122E-03 -.242E-03 0.956E-03 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.697E+02 0.147E+03 0.226E+00 0.719E+01 0.244E+01 0.382E-04 0.429E-03 0.722E-03 -.489E+02 0.131E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.621E+01 0.393E+01 0.140E+01 -.397E-04 0.114E-03 0.641E-03 -.522E+02 -.206E+02 -.149E+03 0.585E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 -.152E-03 -.134E-03 0.734E-03 -.489E+02 0.131E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.621E+01 0.393E+01 0.140E+01 -.397E-04 0.114E-03 0.641E-03 -.522E+02 -.206E+02 -.149E+03 0.585E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 -.152E-03 -.134E-03 0.734E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.235E-03 -.207E-03 0.523E-03 0.515E+02 -.165E+02 -.144E+03 -.579E+02 0.188E+02 0.141E+03 0.644E+01 -.227E+01 0.332E+01 -.161E-03 -.107E-04 0.532E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.235E-03 -.207E-03 0.523E-03 0.515E+02 -.165E+02 -.144E+03 -.579E+02 0.188E+02 0.141E+03 0.644E+01 -.227E+01 0.332E+01 -.161E-03 -.107E-04 0.532E-03 -.358E+01 -.135E+02 -.494E+02 0.467E+01 0.173E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 -.152E-04 0.551E-04 0.492E-03 -.133E+02 0.666E+02 -.155E+03 0.134E+02 -.741E+02 0.153E+03 -.137E+00 0.755E+01 0.194E+01 -.408E-04 -.291E-04 0.550E-03 -.358E+01 -.135E+02 -.494E+02 0.467E+01 0.173E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 -.152E-04 0.551E-04 0.492E-03 -.133E+02 0.666E+02 -.155E+03 0.134E+02 -.741E+02 0.153E+03 -.137E+00 0.755E+01 0.194E+01 -.408E-04 -.291E-04 0.550E-03 0.636E+02 -.502E+02 -.211E+03 -.701E+02 0.552E+02 0.213E+03 0.644E+01 -.498E+01 -.224E+01 -.106E-03 0.910E-04 0.371E-03 0.380E+02 0.105E+02 -.469E+01 -.446E+02 -.121E+02 0.685E+00 0.663E+01 0.159E+01 0.397E+01 0.156E-03 0.421E-04 0.663E-03 0.636E+02 -.502E+02 -.211E+03 -.701E+02 0.552E+02 0.213E+03 0.644E+01 -.498E+01 -.224E+01 -.106E-03 0.910E-04 0.371E-03 0.380E+02 0.105E+02 -.469E+01 -.446E+02 -.121E+02 0.685E+00 0.663E+01 0.159E+01 0.397E+01 0.156E-03 0.421E-04 0.663E-03 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.153E+01 0.571E+01 -.605E+01 0.167E-03 -.953E-04 0.371E-03 -.330E+02 0.216E+02 -.556E+01 0.393E+02 -.242E+02 0.162E+01 -.632E+01 0.264E+01 0.392E+01 -.686E-04 -.462E-04 0.668E-03 -.152E+02 0.527E+02 -.245E+03 0.167E+02 -.584E+02 0.251E+03 -.153E+01 0.571E+01 -.605E+01 0.167E-03 -.953E-04 0.371E-03 -.330E+02 0.216E+02 -.556E+01 0.393E+02 -.242E+02 0.162E+01 -.632E+01 0.264E+01 0.392E+01 -.686E-04 -.462E-04 0.668E-03 ----------------------------------------------------------------------------------------------- -.347E+01 0.397E+02 0.150E+03 -.263E-12 0.256E-12 -.371E-11 0.347E+01 -.397E+02 -.150E+03 0.190E-02 0.676E-02 -.120E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25395 -0.10811 15.12999 0.010876 -0.006088 -0.009781 3.35129 4.84219 15.12999 0.010876 -0.006088 -0.009781 6.97130 9.12993 21.22776 -0.011944 -0.005092 0.002676 3.36607 4.17963 21.22776 -0.011944 -0.005092 0.002676 3.26100 8.20020 19.00808 0.020047 0.009007 0.010096 3.79644 1.50650 12.62392 0.009294 -0.005360 -0.039743 6.86624 3.24991 19.00808 0.020047 0.009007 0.010096 0.19120 6.45680 12.62392 0.009294 -0.005360 -0.039743 0.89878 2.46170 18.77950 0.009260 -0.018579 -0.001987 6.29480 7.38189 12.29881 0.010448 0.015466 0.021214 4.50401 7.41200 18.77950 0.009260 -0.018579 -0.001987 2.68957 2.43160 12.29881 0.010448 0.015466 0.021214 3.35792 8.75338 20.47660 -0.012297 -0.000880 0.007403 3.89060 0.34520 11.77461 0.002513 -0.013738 -0.017734 6.96316 3.80309 20.47660 -0.012297 -0.000880 0.007403 0.28536 5.29549 11.77461 0.002513 -0.013738 -0.017734 3.11837 9.34243 18.13385 -0.015326 -0.008401 0.000298 3.55376 0.99127 14.09457 -0.001072 0.013074 0.036285 6.72360 4.39213 18.13385 -0.015326 -0.008401 0.000298 -0.05148 5.94157 14.09457 -0.001072 0.013074 0.036285 2.09931 7.28082 18.96753 0.000289 -0.000972 0.005578 5.09215 2.28423 12.69442 -0.011080 0.009380 0.006549 5.70455 2.33053 18.96753 0.000289 -0.000972 0.005578 1.48691 7.23452 12.69442 -0.011080 0.009380 0.006549 1.10725 0.60865 16.56731 0.004659 -0.010483 -0.000999 5.41094 8.78559 14.20661 0.002049 -0.004971 -0.048183 4.71249 5.55894 16.56731 0.004659 -0.010483 -0.000999 1.80570 3.83529 14.20661 0.002049 -0.004971 -0.048183 1.84094 5.21722 16.62872 -0.004498 -0.020076 0.001507 4.87150 4.59495 13.88807 -0.005890 -0.004354 0.001376 5.44618 0.26693 16.62872 -0.004498 -0.020076 0.001507 1.26627 9.54525 13.88807 -0.005890 -0.004354 0.001376 0.51733 7.71198 15.87166 0.005256 0.008814 0.016090 6.70511 1.89785 14.61818 0.006565 -0.011449 0.019546 4.12256 2.76168 15.87166 0.005256 0.008814 0.016090 3.09988 6.84815 14.61818 0.006565 -0.011449 0.019546 1.29332 0.58182 20.65375 -0.019696 -0.025353 -0.009460 1.27717 7.88519 22.00784 0.011912 0.008672 0.000649 4.89855 5.53211 20.65375 -0.019696 -0.025353 -0.009460 4.88241 2.93489 22.00784 0.011912 0.008672 0.000649 1.80179 5.50949 20.78735 -0.013510 -0.009295 -0.008101 1.85545 2.91272 21.98053 -0.000834 -0.000716 0.003317 5.40703 0.55919 20.78735 -0.013510 -0.009295 -0.008101 5.46068 7.86302 21.98053 -0.000834 -0.000716 0.003317 3.46339 5.10309 23.15769 -0.004015 0.016893 0.001804 3.31743 3.35020 19.41196 0.000788 0.007875 -0.015697 7.06863 0.15279 23.15769 -0.004015 0.016893 0.001804 6.92267 8.30050 19.41196 0.000788 0.007875 -0.015697 0.92088 1.34592 17.17501 0.004372 0.001794 0.004879 5.73950 8.25222 13.36798 -0.003018 0.014927 0.032183 4.52612 6.29621 17.17501 0.004372 0.001794 0.004879 2.13427 3.30193 13.36798 -0.003018 0.014927 0.032183 1.83005 0.09290 16.97320 0.004093 0.002965 -0.004950 4.71895 9.43320 13.91047 0.015289 -0.002309 0.012884 5.43528 5.04320 16.97320 0.004093 0.002965 -0.004950 1.11371 4.48290 13.91047 0.015289 -0.002309 0.012884 1.10798 4.63115 16.36408 0.012699 -0.001890 -0.013947 5.72051 5.12575 13.91795 0.014104 -0.007604 -0.009649 4.71322 9.58144 16.36408 0.012699 -0.001890 -0.013947 2.11527 0.17545 13.91795 0.014104 -0.007604 -0.009649 1.45592 6.12274 16.51250 0.002873 -0.000963 0.003953 4.96375 3.83721 13.23703 0.014058 0.010205 0.011488 5.06116 1.17244 16.51250 0.002873 -0.000963 0.003953 1.35852 8.78751 13.23703 0.014058 0.010205 0.011488 1.39116 7.91764 15.46330 0.005100 -0.012083 0.006093 6.10029 2.00516 13.78092 -0.010122 0.002337 -0.005193 4.99639 2.96734 15.46330 0.005100 -0.012083 0.006093 2.49506 6.95545 13.78092 -0.010122 0.002337 -0.005193 0.15774 7.03125 15.16706 -0.007057 -0.008207 -0.005148 0.32758 2.37788 14.41187 0.006000 0.006499 -0.000260 3.76297 2.08096 15.16706 -0.007057 -0.008207 -0.005148 3.93282 7.32817 14.41187 0.006000 0.006499 -0.000260 1.13639 1.17753 19.85976 -0.007760 0.004817 -0.006103 1.25609 6.94712 21.67611 -0.009291 0.002811 -0.004202 4.74162 6.12782 19.85976 -0.007760 0.004817 -0.006103 4.86133 1.99682 21.67611 -0.009291 0.002811 -0.004202 2.11795 0.05852 20.45397 -0.002824 0.003182 0.006183 2.11944 8.20886 21.58252 0.005840 -0.005834 -0.009397 5.72319 5.00882 20.45397 -0.002824 0.003182 0.006183 5.72468 3.25856 21.58252 0.005840 -0.005834 -0.009397 0.99053 4.96935 20.56219 -0.006431 -0.002392 -0.008605 1.01456 3.20111 21.53416 -0.002396 0.016028 0.018851 4.59576 0.01906 20.56219 -0.006431 -0.002392 -0.008605 4.61980 8.15140 21.53416 -0.002396 0.016028 0.018851 1.96883 6.11059 19.97686 -0.010571 -0.003851 -0.006981 1.86951 1.95701 21.72088 -0.006968 0.015374 -0.017217 5.57406 1.16029 19.97686 -0.010571 -0.003851 -0.006981 5.47475 6.90731 21.72088 -0.006968 0.015374 -0.017217 2.71565 5.65879 23.43640 0.005548 0.010396 0.004124 2.49202 3.14284 18.91206 -0.000295 0.005766 0.001549 6.32089 0.70849 23.43640 0.005548 0.010396 0.004124 6.09726 8.09314 18.91206 -0.000295 0.005766 0.001549 0.00961 -0.49491 23.86729 -0.014682 -0.004010 0.000196 0.49853 7.96504 18.91762 -0.002357 0.008666 0.006565 3.61485 4.45538 23.86729 -0.014682 -0.004010 0.000196 4.10376 3.01474 18.91762 -0.002357 0.008666 0.006565 ----------------------------------------------------------------------------------- total drift: 0.004318 0.003248 0.003436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7631638666 eV energy without entropy= -504.7631638307 energy(sigma->0) = -504.76316385 d Force = 0.6560171E-03[ 0.495E-03, 0.817E-03] d Energy = 0.6671347E-03-0.111E-04 d Force = 0.2260205E+00[ 0.226E+00, 0.226E+00] d Ewald = 0.2260212E+00-0.621E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000667 1 .order -0.000656 -0.000817 -0.000495 (g-gl).g = 0.271E-02 g.g = 0.389E-02 gl.gl = 0.453E-02 g(Force) = 0.389E-02 g(Stress)= 0.000E+00 ortho = 0.242E-03 gamma = 0.59850 trial = 0.20249 opt step = 0.51362 (harmonic = 0.51362) maximal distance =0.00289156 next E = -504.763533 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4068896E-03 (-0.1758806E-01) number of electron 320.0000002 magnetization augmentation part 24.2928407 magnetization free energy = -0.499451435062E+03 energy without entropy= -0.499451435028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3305223E-03 (-0.3876056E-03) number of electron 320.0000002 magnetization augmentation part 24.2932992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 1.0830 free energy = -0.499451765584E+03 energy without entropy= -0.499451765552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3147336E-04 (-0.9559073E-05) number of electron 320.0000002 magnetization augmentation part 24.2930453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 1.0381 1.8252 free energy = -0.499451734111E+03 energy without entropy= -0.499451734078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6794176E-05 (-0.4772640E-05) number of electron 320.0000002 magnetization augmentation part 24.2930453 magnetization free energy = -0.499451727317E+03 energy without entropy= -0.499451727283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6281 2 -41.6281 3 -44.6159 4 -44.6159 5-100.0851 6 -95.9999 7-100.0851 8 -95.9999 9 -79.8466 10 -75.6617 11 -79.8466 12 -75.6617 13 -80.1911 14 -75.2690 15 -80.1911 16 -75.2690 17 -79.4184 18 -76.1390 19 -79.4184 20 -76.1390 21 -79.7665 22 -75.9103 23 -79.7665 24 -75.9103 25 -78.5431 26 -77.0615 27 -78.5431 28 -77.0615 29 -78.3725 30 -76.6459 31 -78.3725 32 -76.6459 33 -77.5255 34 -77.2486 35 -77.5255 36 -77.2486 37 -80.7597 38 -80.7771 39 -80.7597 40 -80.7771 41 -80.7278 42 -80.5553 43 -80.7278 44 -80.5553 45 -81.6718 46 -79.8998 47 -81.6718 48 -79.8998 49 -42.4689 50 -39.3497 51 -42.4689 52 -39.3497 53 -42.3375 54 -40.4908 55 -42.3375 56 -40.4908 57 -42.2794 58 -39.8242 59 -42.2794 60 -39.8242 61 -41.7618 62 -39.7416 63 -41.7618 64 -39.7416 65 -41.3535 66 -39.6974 67 -41.3535 68 -39.6974 69 -39.9894 70 -40.9636 71 -39.9894 72 -40.9636 73 -43.7967 74 -44.1961 75 -43.7967 76 -44.1961 77 -44.1012 78 -44.1892 79 -44.1012 80 -44.1892 81 -44.0449 82 -44.0709 83 -44.0449 84 -44.0709 85 -43.4551 86 -44.0542 87 -43.4551 88 -44.0542 89 -45.5363 90 -43.2811 91 -45.5363 92 -43.2811 93 -45.4899 94 -43.2464 95 -45.4899 96 -43.2464 E-fermi : -1.7142 XC(G=0): -4.2334 alpha+bet : -3.1374 Fermi energy: -1.7142353217 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5303 2.00000 2 -28.5125 2.00000 3 -26.3781 2.00000 4 -26.3687 2.00000 5 -25.7390 2.00000 6 -25.6499 2.00000 7 -25.5307 2.00000 8 -25.4533 2.00000 9 -25.4248 2.00000 10 -25.2024 2.00000 11 -25.0709 2.00000 12 -25.0263 2.00000 13 -24.6276 2.00000 14 -24.6187 2.00000 15 -24.4089 2.00000 16 -24.3869 2.00000 17 -24.3868 2.00000 18 -24.3679 2.00000 19 -24.3247 2.00000 20 -24.3153 2.00000 21 -24.1565 2.00000 22 -24.0527 2.00000 23 -23.3023 2.00000 24 -23.2793 2.00000 25 -23.1018 2.00000 26 -23.1006 2.00000 27 -22.1456 2.00000 28 -22.1454 2.00000 29 -21.7982 2.00000 30 -21.7896 2.00000 31 -21.5920 2.00000 32 -21.5107 2.00000 33 -21.2940 2.00000 34 -21.1812 2.00000 35 -20.3455 2.00000 36 -20.2858 2.00000 37 -20.2584 2.00000 38 -20.2260 2.00000 39 -20.0731 2.00000 40 -19.9988 2.00000 41 -14.8463 2.00000 42 -14.4512 2.00000 43 -14.2394 2.00000 44 -14.2164 2.00000 45 -13.8654 2.00000 46 -13.7385 2.00000 47 -13.4798 2.00000 48 -13.1416 2.00000 49 -12.9851 2.00000 50 -12.8712 2.00000 51 -12.8554 2.00000 52 -12.8170 2.00000 53 -12.6039 2.00000 54 -12.5833 2.00000 55 -12.0803 2.00000 56 -11.8499 2.00000 57 -11.7718 2.00000 58 -11.6216 2.00000 59 -11.5680 2.00000 60 -11.3511 2.00000 61 -11.3193 2.00000 62 -11.2287 2.00000 63 -10.9915 2.00000 64 -10.8005 2.00000 65 -10.7974 2.00000 66 -10.7468 2.00000 67 -10.6687 2.00000 68 -10.6674 2.00000 69 -10.5968 2.00000 70 -10.4737 2.00000 71 -10.4296 2.00000 72 -10.2361 2.00000 73 -10.1694 2.00000 74 -10.0596 2.00000 75 -10.0333 2.00000 76 -10.0242 2.00000 77 -9.9569 2.00000 78 -9.7604 2.00000 79 -9.7597 2.00000 80 -9.7517 2.00000 81 -9.7118 2.00000 82 -9.6077 2.00000 83 -9.6021 2.00000 84 -9.4707 2.00000 85 -9.1610 2.00000 86 -8.8813 2.00000 87 -8.7034 2.00000 88 -8.7029 2.00000 89 -8.5179 2.00000 90 -8.4972 2.00000 91 -8.4871 2.00000 92 -8.3683 2.00000 93 -8.3552 2.00000 94 -8.3370 2.00000 95 -8.2122 2.00000 96 -8.1325 2.00000 97 -8.0935 2.00000 98 -8.0428 2.00000 99 -7.9811 2.00000 100 -7.9759 2.00000 101 -7.9165 2.00000 102 -7.9140 2.00000 103 -7.8958 2.00000 104 -7.8439 2.00000 105 -7.8296 2.00000 106 -7.7806 2.00000 107 -7.7612 2.00000 108 -7.7390 2.00000 109 -7.7276 2.00000 110 -7.5253 2.00000 111 -7.4951 2.00000 112 -7.4492 2.00000 113 -7.4468 2.00000 114 -7.2946 2.00000 115 -7.1076 2.00000 116 -6.9182 2.00000 117 -6.7919 2.00000 118 -6.7507 2.00000 119 -6.7403 2.00000 120 -6.7091 2.00000 121 -6.6893 2.00000 122 -6.6840 2.00000 123 -6.4619 2.00000 124 -6.4499 2.00000 125 -6.3324 2.00000 126 -6.3104 2.00000 127 -6.2338 2.00000 128 -6.2298 2.00000 129 -6.1853 2.00000 130 -6.0333 2.00000 131 -6.0233 2.00000 132 -5.9767 2.00000 133 -5.3753 2.00000 134 -5.2937 2.00000 135 -5.2861 2.00000 136 -5.1892 2.00000 137 -4.9979 2.00000 138 -4.9359 2.00000 139 -4.8072 2.00000 140 -4.7292 2.00000 141 -4.4721 2.00000 142 -4.4613 2.00000 143 -4.3933 2.00000 144 -4.2518 2.00000 145 -4.2440 2.00000 146 -4.1193 2.00000 147 -3.9015 2.00000 148 -3.8744 2.00000 149 -3.7860 2.00000 150 -3.7688 2.00000 151 -3.6754 2.00000 152 -3.6490 2.00000 153 -3.5543 2.00000 154 -3.4104 2.00000 155 -2.4298 2.00000 156 -2.3701 2.00000 157 -2.2153 2.00000 158 -2.1136 2.00000 159 -1.9211 2.00000 160 -1.8958 2.00000 161 -1.5370 0.00000 162 -0.3373 0.00000 163 -0.0211 0.00000 164 0.3404 0.00000 165 1.0409 0.00000 166 1.2328 0.00000 167 1.4666 0.00000 168 1.8376 0.00000 169 1.9244 0.00000 170 1.9663 0.00000 171 1.9863 0.00000 172 2.2094 0.00000 173 2.4447 0.00000 174 2.5093 0.00000 175 2.6855 0.00000 176 2.7569 0.00000 177 2.8379 0.00000 178 2.9554 0.00000 179 2.9717 0.00000 180 2.9843 0.00000 181 2.9979 0.00000 182 3.1527 0.00000 183 3.1686 0.00000 184 3.2630 0.00000 185 3.3240 0.00000 186 3.4953 0.00000 187 3.5675 0.00000 188 3.7424 0.00000 189 3.7587 0.00000 190 3.7608 0.00000 191 3.8073 0.00000 192 3.9282 0.00000 193 4.1241 0.00000 194 4.1244 0.00000 195 4.1578 0.00000 196 4.2194 0.00000 197 4.3049 0.00000 198 4.4613 0.00000 199 4.5185 0.00000 200 4.6146 0.00000 201 4.7070 0.00000 202 4.9117 0.00000 203 4.9507 0.00000 204 5.0243 0.00000 205 5.1886 0.00000 206 5.2201 0.00000 207 5.2721 0.00000 208 5.2973 0.00000 209 5.3280 0.00000 210 5.3490 0.00000 211 5.4616 0.00000 212 5.4850 0.00000 213 5.5543 0.00000 214 5.5944 0.00000 215 5.6503 0.00000 216 5.6689 0.00000 217 5.7122 0.00000 218 5.7872 0.00000 219 5.7917 0.00000 220 5.8770 0.00000 221 5.8969 0.00000 222 5.9565 0.00000 223 5.9754 0.00000 224 6.0665 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5236 2.00000 2 -28.5147 2.00000 3 -26.3753 2.00000 4 -26.3706 2.00000 5 -25.7210 2.00000 6 -25.6778 2.00000 7 -25.5092 2.00000 8 -25.4718 2.00000 9 -25.3804 2.00000 10 -25.2692 2.00000 11 -25.0647 2.00000 12 -25.0431 2.00000 13 -24.6835 2.00000 14 -24.6706 2.00000 15 -24.4351 2.00000 16 -24.4214 2.00000 17 -24.4024 2.00000 18 -24.3914 2.00000 19 -24.2152 2.00000 20 -24.1801 2.00000 21 -24.1332 2.00000 22 -24.0534 2.00000 23 -23.2975 2.00000 24 -23.2858 2.00000 25 -23.1018 2.00000 26 -23.1012 2.00000 27 -22.1425 2.00000 28 -22.1421 2.00000 29 -21.8274 2.00000 30 -21.8262 2.00000 31 -21.5472 2.00000 32 -21.5060 2.00000 33 -21.2565 2.00000 34 -21.2035 2.00000 35 -20.3266 2.00000 36 -20.2915 2.00000 37 -20.2634 2.00000 38 -20.2522 2.00000 39 -20.0486 2.00000 40 -20.0116 2.00000 41 -14.8252 2.00000 42 -14.6511 2.00000 43 -14.2344 2.00000 44 -14.2223 2.00000 45 -13.8720 2.00000 46 -13.7917 2.00000 47 -13.3352 2.00000 48 -13.2910 2.00000 49 -13.1017 2.00000 50 -13.0270 2.00000 51 -12.7957 2.00000 52 -12.7634 2.00000 53 -12.5814 2.00000 54 -12.5197 2.00000 55 -11.9870 2.00000 56 -11.9251 2.00000 57 -11.5912 2.00000 58 -11.5159 2.00000 59 -11.4841 2.00000 60 -11.2904 2.00000 61 -11.2612 2.00000 62 -11.2291 2.00000 63 -10.9549 2.00000 64 -10.8302 2.00000 65 -10.8028 2.00000 66 -10.7489 2.00000 67 -10.7017 2.00000 68 -10.6397 2.00000 69 -10.5924 2.00000 70 -10.5002 2.00000 71 -10.3051 2.00000 72 -10.2283 2.00000 73 -10.1204 2.00000 74 -10.0761 2.00000 75 -10.0458 2.00000 76 -9.9857 2.00000 77 -9.9670 2.00000 78 -9.9458 2.00000 79 -9.7462 2.00000 80 -9.7315 2.00000 81 -9.6961 2.00000 82 -9.5909 2.00000 83 -9.5466 2.00000 84 -9.4457 2.00000 85 -9.1062 2.00000 86 -8.8750 2.00000 87 -8.8042 2.00000 88 -8.7212 2.00000 89 -8.5756 2.00000 90 -8.5474 2.00000 91 -8.4071 2.00000 92 -8.3803 2.00000 93 -8.3263 2.00000 94 -8.2857 2.00000 95 -8.2126 2.00000 96 -8.1248 2.00000 97 -8.0763 2.00000 98 -8.0752 2.00000 99 -8.0439 2.00000 100 -8.0382 2.00000 101 -8.0191 2.00000 102 -7.9819 2.00000 103 -7.9402 2.00000 104 -7.8350 2.00000 105 -7.8133 2.00000 106 -7.7629 2.00000 107 -7.7206 2.00000 108 -7.7113 2.00000 109 -7.6644 2.00000 110 -7.5033 2.00000 111 -7.4890 2.00000 112 -7.4753 2.00000 113 -7.4341 2.00000 114 -7.4302 2.00000 115 -7.0536 2.00000 116 -7.0126 2.00000 117 -6.8142 2.00000 118 -6.7968 2.00000 119 -6.7294 2.00000 120 -6.7134 2.00000 121 -6.6537 2.00000 122 -6.6026 2.00000 123 -6.4046 2.00000 124 -6.3806 2.00000 125 -6.3328 2.00000 126 -6.3306 2.00000 127 -6.2699 2.00000 128 -6.2089 2.00000 129 -6.1852 2.00000 130 -6.1494 2.00000 131 -6.0939 2.00000 132 -6.0667 2.00000 133 -5.3626 2.00000 134 -5.3242 2.00000 135 -5.2865 2.00000 136 -5.2028 2.00000 137 -4.9758 2.00000 138 -4.9382 2.00000 139 -4.7928 2.00000 140 -4.7591 2.00000 141 -4.4744 2.00000 142 -4.4637 2.00000 143 -4.3386 2.00000 144 -4.2843 2.00000 145 -4.2474 2.00000 146 -4.1961 2.00000 147 -3.9161 2.00000 148 -3.9088 2.00000 149 -3.7541 2.00000 150 -3.7436 2.00000 151 -3.6746 2.00000 152 -3.6720 2.00000 153 -3.5071 2.00000 154 -3.4361 2.00000 155 -2.4006 2.00000 156 -2.3726 2.00000 157 -2.1863 2.00000 158 -2.1360 2.00000 159 -1.9220 2.00000 160 -1.9101 2.00000 161 -1.1883 0.00000 162 -0.4714 0.00000 163 0.3216 0.00000 164 0.3734 0.00000 165 0.7650 0.00000 166 1.1162 0.00000 167 1.5308 0.00000 168 1.5779 0.00000 169 1.7604 0.00000 170 1.8543 0.00000 171 2.1682 0.00000 172 2.3431 0.00000 173 2.4458 0.00000 174 2.4748 0.00000 175 2.5862 0.00000 176 2.7184 0.00000 177 2.7561 0.00000 178 2.9115 0.00000 179 3.0475 0.00000 180 3.0821 0.00000 181 3.1385 0.00000 182 3.1540 0.00000 183 3.2797 0.00000 184 3.3520 0.00000 185 3.3681 0.00000 186 3.4842 0.00000 187 3.5232 0.00000 188 3.7061 0.00000 189 3.7473 0.00000 190 3.8401 0.00000 191 3.8953 0.00000 192 4.0550 0.00000 193 4.1510 0.00000 194 4.2221 0.00000 195 4.2667 0.00000 196 4.3709 0.00000 197 4.4900 0.00000 198 4.5229 0.00000 199 4.6154 0.00000 200 4.6358 0.00000 201 4.8011 0.00000 202 4.8138 0.00000 203 4.8868 0.00000 204 4.9601 0.00000 205 4.9892 0.00000 206 5.1146 0.00000 207 5.1607 0.00000 208 5.1971 0.00000 209 5.3101 0.00000 210 5.4178 0.00000 211 5.4255 0.00000 212 5.5190 0.00000 213 5.5203 0.00000 214 5.5315 0.00000 215 5.6516 0.00000 216 5.6600 0.00000 217 5.7479 0.00000 218 5.7865 0.00000 219 5.8054 0.00000 220 5.8376 0.00000 221 5.9221 0.00000 222 5.9253 0.00000 223 6.0140 0.00000 224 6.0248 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5214 2.00000 2 -28.5214 2.00000 3 -26.3733 2.00000 4 -26.3733 2.00000 5 -25.6889 2.00000 6 -25.6889 2.00000 7 -25.5484 2.00000 8 -25.5484 2.00000 9 -25.2321 2.00000 10 -25.2321 2.00000 11 -25.0847 2.00000 12 -25.0847 2.00000 13 -24.6213 2.00000 14 -24.6213 2.00000 15 -24.3979 2.00000 16 -24.3979 2.00000 17 -24.3767 2.00000 18 -24.3767 2.00000 19 -24.3214 2.00000 20 -24.3214 2.00000 21 -24.0999 2.00000 22 -24.0999 2.00000 23 -23.2912 2.00000 24 -23.2912 2.00000 25 -23.1013 2.00000 26 -23.1013 2.00000 27 -22.1456 2.00000 28 -22.1456 2.00000 29 -21.7954 2.00000 30 -21.7954 2.00000 31 -21.5490 2.00000 32 -21.5490 2.00000 33 -21.2420 2.00000 34 -21.2420 2.00000 35 -20.3117 2.00000 36 -20.3117 2.00000 37 -20.2412 2.00000 38 -20.2412 2.00000 39 -20.0372 2.00000 40 -20.0372 2.00000 41 -14.7007 2.00000 42 -14.7007 2.00000 43 -14.2289 2.00000 44 -14.2289 2.00000 45 -13.6342 2.00000 46 -13.6342 2.00000 47 -13.4358 2.00000 48 -13.4358 2.00000 49 -12.9284 2.00000 50 -12.9284 2.00000 51 -12.8465 2.00000 52 -12.8465 2.00000 53 -12.6313 2.00000 54 -12.6313 2.00000 55 -11.9188 2.00000 56 -11.9188 2.00000 57 -11.6322 2.00000 58 -11.6322 2.00000 59 -11.4868 2.00000 60 -11.4868 2.00000 61 -11.2975 2.00000 62 -11.2975 2.00000 63 -10.8808 2.00000 64 -10.8808 2.00000 65 -10.7597 2.00000 66 -10.7597 2.00000 67 -10.7247 2.00000 68 -10.7247 2.00000 69 -10.5947 2.00000 70 -10.5947 2.00000 71 -10.2954 2.00000 72 -10.2954 2.00000 73 -10.0953 2.00000 74 -10.0953 2.00000 75 -10.0025 2.00000 76 -10.0025 2.00000 77 -9.8502 2.00000 78 -9.8502 2.00000 79 -9.7329 2.00000 80 -9.7329 2.00000 81 -9.6817 2.00000 82 -9.6817 2.00000 83 -9.5609 2.00000 84 -9.5609 2.00000 85 -8.9754 2.00000 86 -8.9754 2.00000 87 -8.7063 2.00000 88 -8.7063 2.00000 89 -8.5209 2.00000 90 -8.5209 2.00000 91 -8.4535 2.00000 92 -8.4535 2.00000 93 -8.3402 2.00000 94 -8.3402 2.00000 95 -8.1580 2.00000 96 -8.1580 2.00000 97 -8.0612 2.00000 98 -8.0612 2.00000 99 -8.0314 2.00000 100 -8.0314 2.00000 101 -7.9422 2.00000 102 -7.9422 2.00000 103 -7.8584 2.00000 104 -7.8584 2.00000 105 -7.7655 2.00000 106 -7.7655 2.00000 107 -7.7365 2.00000 108 -7.7365 2.00000 109 -7.5406 2.00000 110 -7.5406 2.00000 111 -7.4798 2.00000 112 -7.4798 2.00000 113 -7.4239 2.00000 114 -7.4239 2.00000 115 -7.0608 2.00000 116 -7.0608 2.00000 117 -6.8511 2.00000 118 -6.8511 2.00000 119 -6.7152 2.00000 120 -6.7152 2.00000 121 -6.6511 2.00000 122 -6.6511 2.00000 123 -6.4131 2.00000 124 -6.4131 2.00000 125 -6.3060 2.00000 126 -6.3060 2.00000 127 -6.2127 2.00000 128 -6.2127 2.00000 129 -6.1309 2.00000 130 -6.1309 2.00000 131 -6.0118 2.00000 132 -6.0118 2.00000 133 -5.3074 2.00000 134 -5.3074 2.00000 135 -5.2314 2.00000 136 -5.2314 2.00000 137 -4.9821 2.00000 138 -4.9821 2.00000 139 -4.7644 2.00000 140 -4.7644 2.00000 141 -4.4536 2.00000 142 -4.4536 2.00000 143 -4.2968 2.00000 144 -4.2968 2.00000 145 -4.2302 2.00000 146 -4.2302 2.00000 147 -3.9062 2.00000 148 -3.9062 2.00000 149 -3.7457 2.00000 150 -3.7457 2.00000 151 -3.6912 2.00000 152 -3.6912 2.00000 153 -3.4747 2.00000 154 -3.4747 2.00000 155 -2.3915 2.00000 156 -2.3915 2.00000 157 -2.1640 2.00000 158 -2.1640 2.00000 159 -1.9145 2.00000 160 -1.9145 2.00000 161 -1.1182 0.00000 162 -1.1182 0.00000 163 0.3937 0.00000 164 0.3937 0.00000 165 1.2131 0.00000 166 1.2131 0.00000 167 1.5665 0.00000 168 1.5665 0.00000 169 1.8714 0.00000 170 1.8714 0.00000 171 2.1288 0.00000 172 2.1288 0.00000 173 2.4434 0.00000 174 2.4434 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.8949 0.00000 178 2.8949 0.00000 179 3.0222 0.00000 180 3.0222 0.00000 181 3.0961 0.00000 182 3.0961 0.00000 183 3.2357 0.00000 184 3.2357 0.00000 185 3.3770 0.00000 186 3.3770 0.00000 187 3.5844 0.00000 188 3.5844 0.00000 189 3.7544 0.00000 190 3.7544 0.00000 191 3.9356 0.00000 192 3.9356 0.00000 193 4.2791 0.00000 194 4.2791 0.00000 195 4.4163 0.00000 196 4.4163 0.00000 197 4.4992 0.00000 198 4.4992 0.00000 199 4.5998 0.00000 200 4.5998 0.00000 201 4.7567 0.00000 202 4.7567 0.00000 203 4.9626 0.00000 204 4.9626 0.00000 205 5.0003 0.00000 206 5.0003 0.00000 207 5.1746 0.00000 208 5.1746 0.00000 209 5.1788 0.00000 210 5.1788 0.00000 211 5.4237 0.00000 212 5.4237 0.00000 213 5.5403 0.00000 214 5.5403 0.00000 215 5.6095 0.00000 216 5.6095 0.00000 217 5.6767 0.00000 218 5.6767 0.00000 219 5.8070 0.00000 220 5.8070 0.00000 221 5.9055 0.00000 222 5.9055 0.00000 223 5.9452 0.00000 224 5.9452 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5193 2.00000 2 -28.5190 2.00000 3 -26.3743 2.00000 4 -26.3715 2.00000 5 -25.6842 2.00000 6 -25.6715 2.00000 7 -25.5714 2.00000 8 -25.5619 2.00000 9 -25.2327 2.00000 10 -25.2072 2.00000 11 -25.1113 2.00000 12 -25.0924 2.00000 13 -24.6873 2.00000 14 -24.6841 2.00000 15 -24.4315 2.00000 16 -24.4206 2.00000 17 -24.3973 2.00000 18 -24.3965 2.00000 19 -24.2031 2.00000 20 -24.1986 2.00000 21 -24.0871 2.00000 22 -24.0852 2.00000 23 -23.2985 2.00000 24 -23.2843 2.00000 25 -23.1032 2.00000 26 -23.1007 2.00000 27 -22.1446 2.00000 28 -22.1401 2.00000 29 -21.8352 2.00000 30 -21.8240 2.00000 31 -21.5341 2.00000 32 -21.5048 2.00000 33 -21.2608 2.00000 34 -21.2076 2.00000 35 -20.3265 2.00000 36 -20.2959 2.00000 37 -20.2565 2.00000 38 -20.2551 2.00000 39 -20.0537 2.00000 40 -20.0060 2.00000 41 -14.7831 2.00000 42 -14.7272 2.00000 43 -14.2386 2.00000 44 -14.2195 2.00000 45 -13.7488 2.00000 46 -13.7313 2.00000 47 -13.4298 2.00000 48 -13.3598 2.00000 49 -13.0996 2.00000 50 -13.0582 2.00000 51 -12.8264 2.00000 52 -12.7476 2.00000 53 -12.5699 2.00000 54 -12.5546 2.00000 55 -11.8618 2.00000 56 -11.7783 2.00000 57 -11.6742 2.00000 58 -11.6504 2.00000 59 -11.4472 2.00000 60 -11.3340 2.00000 61 -11.2983 2.00000 62 -11.1346 2.00000 63 -10.9629 2.00000 64 -10.8538 2.00000 65 -10.7818 2.00000 66 -10.7757 2.00000 67 -10.7170 2.00000 68 -10.6554 2.00000 69 -10.6207 2.00000 70 -10.4706 2.00000 71 -10.2459 2.00000 72 -10.2437 2.00000 73 -10.0869 2.00000 74 -10.0847 2.00000 75 -10.0355 2.00000 76 -9.9675 2.00000 77 -9.9615 2.00000 78 -9.9419 2.00000 79 -9.7120 2.00000 80 -9.6937 2.00000 81 -9.6884 2.00000 82 -9.6532 2.00000 83 -9.5419 2.00000 84 -9.5199 2.00000 85 -9.0519 2.00000 86 -9.0008 2.00000 87 -8.7668 2.00000 88 -8.7454 2.00000 89 -8.6180 2.00000 90 -8.5534 2.00000 91 -8.4073 2.00000 92 -8.3924 2.00000 93 -8.3052 2.00000 94 -8.2851 2.00000 95 -8.1794 2.00000 96 -8.1631 2.00000 97 -8.1211 2.00000 98 -8.0958 2.00000 99 -8.0293 2.00000 100 -8.0166 2.00000 101 -7.9784 2.00000 102 -7.9747 2.00000 103 -7.8973 2.00000 104 -7.8520 2.00000 105 -7.7850 2.00000 106 -7.7620 2.00000 107 -7.6751 2.00000 108 -7.6685 2.00000 109 -7.5612 2.00000 110 -7.5533 2.00000 111 -7.5280 2.00000 112 -7.4517 2.00000 113 -7.4322 2.00000 114 -7.3837 2.00000 115 -7.1500 2.00000 116 -7.0148 2.00000 117 -6.9508 2.00000 118 -6.7564 2.00000 119 -6.7342 2.00000 120 -6.6958 2.00000 121 -6.6417 2.00000 122 -6.6349 2.00000 123 -6.4334 2.00000 124 -6.3862 2.00000 125 -6.3550 2.00000 126 -6.2556 2.00000 127 -6.2476 2.00000 128 -6.2223 2.00000 129 -6.1851 2.00000 130 -6.1515 2.00000 131 -6.0794 2.00000 132 -6.0734 2.00000 133 -5.3844 2.00000 134 -5.3045 2.00000 135 -5.2818 2.00000 136 -5.1763 2.00000 137 -4.9897 2.00000 138 -4.9065 2.00000 139 -4.8007 2.00000 140 -4.7974 2.00000 141 -4.5070 2.00000 142 -4.3927 2.00000 143 -4.3540 2.00000 144 -4.3048 2.00000 145 -4.2263 2.00000 146 -4.2026 2.00000 147 -3.9158 2.00000 148 -3.9029 2.00000 149 -3.8016 2.00000 150 -3.7119 2.00000 151 -3.6853 2.00000 152 -3.6837 2.00000 153 -3.4857 2.00000 154 -3.4349 2.00000 155 -2.4092 2.00000 156 -2.3727 2.00000 157 -2.1955 2.00000 158 -2.1219 2.00000 159 -1.9232 2.00000 160 -1.9046 2.00000 161 -0.9253 0.00000 162 -0.7693 0.00000 163 0.1801 0.00000 164 0.2988 0.00000 165 0.8948 0.00000 166 1.0622 0.00000 167 1.5450 0.00000 168 1.6629 0.00000 169 2.0474 0.00000 170 2.0719 0.00000 171 2.0924 0.00000 172 2.2678 0.00000 173 2.4757 0.00000 174 2.5304 0.00000 175 2.6240 0.00000 176 2.6731 0.00000 177 2.8452 0.00000 178 2.8944 0.00000 179 2.9732 0.00000 180 3.1109 0.00000 181 3.1426 0.00000 182 3.1640 0.00000 183 3.2328 0.00000 184 3.2528 0.00000 185 3.3331 0.00000 186 3.3997 0.00000 187 3.6033 0.00000 188 3.6301 0.00000 189 3.6992 0.00000 190 3.7198 0.00000 191 3.8742 0.00000 192 3.9150 0.00000 193 4.1611 0.00000 194 4.1821 0.00000 195 4.3325 0.00000 196 4.3900 0.00000 197 4.4714 0.00000 198 4.4834 0.00000 199 4.6621 0.00000 200 4.6864 0.00000 201 4.8031 0.00000 202 4.8500 0.00000 203 4.8643 0.00000 204 4.9840 0.00000 205 5.0004 0.00000 206 5.0190 0.00000 207 5.0464 0.00000 208 5.2069 0.00000 209 5.2548 0.00000 210 5.3660 0.00000 211 5.3993 0.00000 212 5.4924 0.00000 213 5.5927 0.00000 214 5.6028 0.00000 215 5.6637 0.00000 216 5.6653 0.00000 217 5.6800 0.00000 218 5.7310 0.00000 219 5.7774 0.00000 220 5.8264 0.00000 221 5.8781 0.00000 222 5.8819 0.00000 223 5.9334 0.00000 224 6.0213 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289270 Edisp (eV): -5.31188 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.26800 79006.49067-85544.21109 -394.23343 373.34093 322.93865 Hartree 83408.98550 83734.83415-77781.46931 -202.04230 189.24059 187.43411 E(xc) -1470.64195 -1470.15150 -1473.84303 -0.92685 0.94484 0.89345 Local ************************158959.60582 560.91177 -529.14822 -483.46302 n-local -842.95050 -835.58334 -856.85871 -3.09192 0.73939 1.04355 augment 206.92934 209.01285 220.02663 2.24936 -2.15251 -1.65068 Kinetic 6065.21221 6082.12765 6266.78465 37.31914 -32.49733 -28.38624 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68982 -6.43484 -5.83178 0.05769 -0.15543 0.01644 ------------------------------------------------------------------------------------- Total 3.22466 1.00678 -3.05817 0.24346 0.31226 -1.17374 in kB 2.78353 0.86905 -2.63982 0.21016 0.26955 -1.01317 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+01 0.222E+01 0.145E+03 -.301E+01 -.165E+01 -.146E+03 -.518E+00 -.595E+00 0.150E+01 -.719E-03 -.239E-03 -.116E-02 0.355E+01 0.222E+01 0.145E+03 -.301E+01 -.165E+01 -.146E+03 -.518E+00 -.595E+00 0.150E+01 -.719E-03 -.239E-03 -.116E-02 -.245E+00 0.377E+00 -.278E+03 -.116E-01 -.101E+01 0.277E+03 0.248E+00 0.635E+00 0.106E+01 0.319E-03 -.154E-03 0.209E-02 -.245E+00 0.377E+00 -.278E+03 -.116E-01 -.101E+01 0.277E+03 0.248E+00 0.635E+00 0.106E+01 0.319E-03 -.154E-03 0.209E-02 -.937E+01 -.730E+01 -.287E+03 0.803E+01 0.877E+01 0.282E+03 0.136E+01 -.151E+01 0.587E+01 -.620E-03 0.271E-02 0.678E-02 0.500E+01 0.210E+01 0.991E+03 -.620E+01 -.505E+01 -.997E+03 0.118E+01 0.294E+01 0.610E+01 0.182E-02 0.302E-02 -.949E-02 -.937E+01 -.730E+01 -.287E+03 0.803E+01 0.877E+01 0.282E+03 0.136E+01 -.151E+01 0.587E+01 -.620E-03 0.271E-02 0.678E-02 0.500E+01 0.210E+01 0.991E+03 -.620E+01 -.505E+01 -.997E+03 0.118E+01 0.294E+01 0.610E+01 0.182E-02 0.302E-02 -.949E-02 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.682E-03 0.209E-03 0.647E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 -.193E-02 0.158E-02 -.963E-02 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.682E-03 0.209E-03 0.647E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.251E+02 0.188E+02 -.193E-02 0.158E-02 -.963E-02 -.160E+02 -.897E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.205E+01 -.109E+02 -.305E+02 0.128E-02 0.794E-03 0.804E-02 -.165E+02 0.235E+03 0.125E+04 0.198E+02 -.277E+03 -.128E+04 -.334E+01 0.423E+02 0.328E+02 0.109E-02 -.757E-03 -.701E-02 -.160E+02 -.897E+02 -.856E+03 0.181E+02 0.101E+03 0.887E+03 -.205E+01 -.109E+02 -.305E+02 0.128E-02 0.794E-03 0.804E-02 -.165E+02 0.235E+03 0.125E+04 0.198E+02 -.277E+03 -.128E+04 -.334E+01 0.423E+02 0.328E+02 0.109E-02 -.757E-03 -.701E-02 0.899E+01 -.202E+03 0.359E+02 -.117E+02 0.242E+03 -.667E+02 0.267E+01 -.408E+02 0.308E+02 -.266E-03 0.246E-02 0.389E-02 0.600E+02 0.986E+02 0.479E+03 -.649E+02 -.112E+03 -.449E+03 0.485E+01 0.133E+02 -.294E+02 0.984E-03 0.615E-03 -.709E-02 0.899E+01 -.202E+03 0.359E+02 -.117E+02 0.242E+03 -.667E+02 0.267E+01 -.408E+02 0.308E+02 -.266E-03 0.246E-02 0.389E-02 0.600E+02 0.986E+02 0.479E+03 -.649E+02 -.112E+03 -.449E+03 0.485E+01 0.133E+02 -.294E+02 0.984E-03 0.615E-03 -.709E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.176E-02 -.150E-02 0.727E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.720E+01 0.254E-02 0.937E-03 -.998E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.176E-02 -.150E-02 0.727E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.720E+01 0.254E-02 0.937E-03 -.998E-02 -.537E+01 -.151E+02 0.194E+03 -.986E+01 0.910E+01 -.229E+03 0.152E+02 0.599E+01 0.349E+02 0.892E-03 -.722E-03 0.406E-03 0.155E+02 0.282E+02 0.591E+03 -.630E+01 -.395E+02 -.565E+03 -.920E+01 0.113E+02 -.267E+02 -.682E-03 -.678E-03 -.393E-02 -.537E+01 -.151E+02 0.194E+03 -.986E+01 0.910E+01 -.229E+03 0.152E+02 0.599E+01 0.349E+02 0.892E-03 -.722E-03 0.406E-03 0.155E+02 0.282E+02 0.591E+03 -.630E+01 -.395E+02 -.565E+03 -.920E+01 0.113E+02 -.267E+02 -.682E-03 -.678E-03 -.393E-02 -.387E+02 0.410E+02 0.946E+02 0.750E+02 -.494E+02 -.765E+02 -.364E+02 0.836E+01 -.182E+02 -.293E-03 -.260E-02 0.563E-03 0.443E+02 -.548E+02 0.730E+03 -.669E+02 0.616E+02 -.719E+03 0.226E+02 -.680E+01 -.119E+02 -.550E-03 -.766E-03 -.713E-02 -.387E+02 0.410E+02 0.946E+02 0.750E+02 -.494E+02 -.765E+02 -.364E+02 0.836E+01 -.182E+02 -.293E-03 -.260E-02 0.563E-03 0.443E+02 -.548E+02 0.730E+03 -.669E+02 0.616E+02 -.719E+03 0.226E+02 -.680E+01 -.119E+02 -.550E-03 -.766E-03 -.713E-02 0.555E+02 -.300E+02 0.169E+03 -.757E+02 0.383E+02 -.137E+03 0.201E+02 -.834E+01 -.317E+02 -.561E-03 -.734E-04 -.208E-02 -.570E+02 -.878E+01 0.523E+03 0.434E+02 -.407E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.111E-02 0.189E-02 -.741E-02 0.555E+02 -.300E+02 0.169E+03 -.757E+02 0.383E+02 -.137E+03 0.201E+02 -.834E+01 -.317E+02 -.561E-03 -.734E-04 -.208E-02 -.570E+02 -.878E+01 0.523E+03 0.434E+02 -.407E+01 -.496E+03 0.136E+02 0.128E+02 -.266E+02 -.111E-02 0.189E-02 -.741E-02 0.440E+01 -.745E+01 -.753E+03 -.220E+02 0.867E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 -.202E-03 0.743E-03 0.659E-02 0.313E+02 0.809E+01 -.108E+04 -.526E+02 0.803E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.305E-03 -.350E-03 0.590E-02 0.440E+01 -.745E+01 -.753E+03 -.220E+02 0.867E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 -.202E-03 0.743E-03 0.659E-02 0.313E+02 0.809E+01 -.108E+04 -.526E+02 0.803E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.305E-03 -.350E-03 0.590E-02 0.178E+01 0.193E+01 -.787E+03 0.149E+02 0.521E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 -.819E-03 -.353E-03 0.468E-02 -.316E+02 0.896E+01 -.108E+04 0.531E+02 0.924E+01 0.110E+04 -.215E+02 -.182E+02 -.268E+02 -.272E-03 -.832E-03 0.521E-02 0.178E+01 0.193E+01 -.787E+03 0.149E+02 0.521E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 -.819E-03 -.353E-03 0.468E-02 -.316E+02 0.896E+01 -.108E+04 0.531E+02 0.924E+01 0.110E+04 -.215E+02 -.182E+02 -.268E+02 -.272E-03 -.832E-03 0.521E-02 -.302E+02 -.353E+02 -.110E+04 0.553E+02 0.420E+02 0.107E+04 -.251E+02 -.671E+01 0.334E+02 -.871E-05 0.151E-02 0.421E-02 0.535E+01 -.101E+02 -.396E+03 -.407E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 0.321E-03 -.389E-04 0.718E-02 -.302E+02 -.353E+02 -.110E+04 0.553E+02 0.420E+02 0.107E+04 -.251E+02 -.671E+01 0.334E+02 -.871E-05 0.151E-02 0.421E-02 0.535E+01 -.101E+02 -.396E+03 -.407E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 0.321E-03 -.389E-04 0.718E-02 0.950E+01 -.532E+02 -.243E+02 -.112E+02 0.596E+02 0.294E+02 0.170E+01 -.640E+01 -.506E+01 -.840E-04 0.371E-03 0.553E-03 0.115E+01 0.118E+02 0.173E+03 0.581E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.655E-04 -.169E-03 -.159E-02 0.950E+01 -.532E+02 -.243E+02 -.112E+02 0.596E+02 0.294E+02 0.170E+01 -.640E+01 -.506E+01 -.840E-04 0.371E-03 0.553E-03 0.115E+01 0.118E+02 0.173E+03 0.581E+00 -.146E+02 -.178E+03 -.174E+01 0.287E+01 0.451E+01 -.655E-04 -.169E-03 -.159E-02 -.496E+02 0.319E+02 -.480E+01 0.558E+02 -.363E+02 0.810E+01 -.616E+01 0.448E+01 -.327E+01 0.548E-03 -.351E-03 0.638E-03 0.414E+02 -.236E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.544E+01 -.504E+01 0.223E+01 0.141E-03 -.256E-03 -.110E-02 -.496E+02 0.319E+02 -.480E+01 0.558E+02 -.363E+02 0.810E+01 -.616E+01 0.448E+01 -.327E+01 0.548E-03 -.351E-03 0.638E-03 0.414E+02 -.236E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.544E+01 -.504E+01 0.223E+01 0.141E-03 -.256E-03 -.110E-02 0.566E+02 0.519E+02 0.510E+02 -.627E+02 -.571E+02 -.532E+02 0.619E+01 0.514E+01 0.226E+01 0.619E-03 0.336E-03 0.186E-03 -.348E+02 -.245E+02 0.113E+03 0.408E+02 0.283E+02 -.113E+03 -.605E+01 -.389E+01 -.272E+00 0.324E-03 0.206E-03 -.120E-02 0.566E+02 0.519E+02 0.510E+02 -.627E+02 -.571E+02 -.532E+02 0.619E+01 0.514E+01 0.226E+01 0.619E-03 0.336E-03 0.186E-03 -.348E+02 -.245E+02 0.113E+03 0.408E+02 0.283E+02 -.113E+03 -.605E+01 -.389E+01 -.272E+00 0.324E-03 0.206E-03 -.120E-02 0.249E+02 -.569E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.837E+00 0.109E-03 -.594E-03 0.111E-03 -.845E+01 0.218E+02 0.190E+03 0.904E+01 -.272E+02 -.195E+03 -.562E+00 0.542E+01 0.477E+01 0.251E-04 -.111E-02 -.205E-02 0.249E+02 -.569E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.291E+01 -.722E+01 0.837E+00 0.109E-03 -.594E-03 0.111E-03 -.845E+01 0.218E+02 0.190E+03 0.904E+01 -.272E+02 -.195E+03 -.562E+00 0.542E+01 0.477E+01 0.251E-04 -.111E-02 -.205E-02 -.671E+02 -.214E+02 0.763E+02 0.743E+02 0.231E+02 -.796E+02 -.711E+01 -.170E+01 0.329E+01 -.248E-03 -.182E-03 -.388E-03 0.133E+01 -.251E+01 0.163E+03 -.473E+01 0.305E+01 -.167E+03 0.342E+01 -.544E+00 0.473E+01 -.377E-03 0.220E-03 -.184E-02 -.671E+02 -.214E+02 0.763E+02 0.743E+02 0.231E+02 -.796E+02 -.711E+01 -.170E+01 0.329E+01 -.248E-03 -.182E-03 -.388E-03 0.133E+01 -.251E+01 0.163E+03 -.473E+01 0.305E+01 -.167E+03 0.342E+01 -.544E+00 0.473E+01 -.377E-03 0.220E-03 -.184E-02 0.298E+02 0.261E+02 0.822E+02 -.320E+02 -.299E+02 -.860E+02 0.218E+01 0.380E+01 0.382E+01 0.140E-03 0.398E-03 -.356E-03 -.595E+02 -.333E+02 0.114E+03 0.664E+02 0.372E+02 -.116E+03 -.685E+01 -.394E+01 0.160E+01 0.190E-03 0.413E-03 -.115E-02 0.298E+02 0.261E+02 0.822E+02 -.320E+02 -.299E+02 -.860E+02 0.218E+01 0.380E+01 0.382E+01 0.140E-03 0.398E-03 -.356E-03 -.595E+02 -.333E+02 0.114E+03 0.664E+02 0.372E+02 -.116E+03 -.685E+01 -.394E+01 0.160E+01 0.190E-03 0.413E-03 -.115E-02 0.328E+01 -.218E+02 -.399E+02 -.447E+01 0.261E+02 0.341E+02 0.120E+01 -.434E+01 0.572E+01 0.166E-03 -.404E-03 0.163E-02 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.696E+02 0.147E+03 0.223E+00 0.717E+01 0.243E+01 0.516E-04 0.738E-03 0.129E-02 0.328E+01 -.218E+02 -.399E+02 -.447E+01 0.261E+02 0.341E+02 0.120E+01 -.434E+01 0.572E+01 0.166E-03 -.404E-03 0.163E-02 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.696E+02 0.147E+03 0.223E+00 0.717E+01 0.243E+01 0.516E-04 0.738E-03 0.129E-02 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.619E+01 0.392E+01 0.140E+01 -.111E-03 0.182E-03 0.111E-02 -.522E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 -.298E-03 -.226E-03 0.132E-02 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.619E+01 0.392E+01 0.140E+01 -.111E-03 0.182E-03 0.111E-02 -.522E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.636E+01 -.251E+01 0.311E+01 -.298E-03 -.226E-03 0.132E-02 0.475E+02 0.156E+02 -.105E+03 -.535E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.405E-03 -.345E-03 0.892E-03 0.515E+02 -.165E+02 -.144E+03 -.580E+02 0.188E+02 0.141E+03 0.645E+01 -.227E+01 0.332E+01 -.275E-03 -.384E-04 0.948E-03 0.475E+02 0.156E+02 -.105E+03 -.535E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 -.405E-03 -.345E-03 0.892E-03 0.515E+02 -.165E+02 -.144E+03 -.580E+02 0.188E+02 0.141E+03 0.645E+01 -.227E+01 0.332E+01 -.275E-03 -.384E-04 0.948E-03 -.358E+01 -.136E+02 -.495E+02 0.467E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 -.220E-04 0.920E-04 0.825E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.134E+00 0.754E+01 0.194E+01 -.869E-04 -.787E-04 0.970E-03 -.358E+01 -.136E+02 -.495E+02 0.467E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.516E+01 -.220E-04 0.920E-04 0.825E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.134E+00 0.754E+01 0.194E+01 -.869E-04 -.787E-04 0.970E-03 0.635E+02 -.504E+02 -.211E+03 -.699E+02 0.554E+02 0.213E+03 0.643E+01 -.500E+01 -.224E+01 -.145E-03 0.150E-03 0.642E-03 0.381E+02 0.105E+02 -.463E+01 -.447E+02 -.121E+02 0.612E+00 0.664E+01 0.159E+01 0.398E+01 0.262E-03 0.934E-04 0.113E-02 0.635E+02 -.504E+02 -.211E+03 -.699E+02 0.554E+02 0.213E+03 0.643E+01 -.500E+01 -.224E+01 -.145E-03 0.150E-03 0.642E-03 0.381E+02 0.105E+02 -.463E+01 -.447E+02 -.121E+02 0.612E+00 0.664E+01 0.159E+01 0.398E+01 0.262E-03 0.934E-04 0.113E-02 -.151E+02 0.526E+02 -.245E+03 0.166E+02 -.583E+02 0.251E+03 -.153E+01 0.571E+01 -.605E+01 0.259E-03 -.120E-03 0.613E-03 -.330E+02 0.216E+02 -.559E+01 0.393E+02 -.242E+02 0.164E+01 -.633E+01 0.264E+01 0.392E+01 -.134E-03 -.306E-04 0.114E-02 -.151E+02 0.526E+02 -.245E+03 0.166E+02 -.583E+02 0.251E+03 -.153E+01 0.571E+01 -.605E+01 0.259E-03 -.120E-03 0.613E-03 -.330E+02 0.216E+02 -.559E+01 0.393E+02 -.242E+02 0.164E+01 -.633E+01 0.264E+01 0.392E+01 -.134E-03 -.306E-04 0.114E-02 ----------------------------------------------------------------------------------------------- -.344E+01 0.393E+02 0.150E+03 -.590E-12 -.302E-12 -.751E-12 0.345E+01 -.393E+02 -.150E+03 0.204E-02 0.134E-01 0.174E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25345 -0.10855 15.13055 0.016755 -0.007075 -0.014314 3.35178 4.84174 15.13055 0.016755 -0.007075 -0.014314 6.97045 9.13004 21.22774 -0.010877 -0.004576 0.000184 3.36522 4.17974 21.22774 -0.010877 -0.004576 0.000184 3.26099 8.20081 19.00815 0.021269 -0.027844 -0.025526 3.79679 1.50696 12.62304 -0.017009 -0.007114 0.013455 6.86623 3.25052 19.00815 0.021269 -0.027844 -0.025526 0.19156 6.45726 12.62304 -0.017009 -0.007114 0.013455 0.89907 2.46165 18.77950 -0.010867 -0.004257 0.005699 6.29470 7.38246 12.29907 0.027290 0.003460 0.013230 4.50430 7.41194 18.77950 -0.010867 -0.004257 0.005699 2.68947 2.43216 12.29907 0.027290 0.003460 0.013230 3.35745 8.75366 20.47598 -0.012754 0.004822 0.024056 3.89056 0.34552 11.77452 0.004905 -0.024207 -0.036176 6.96268 3.80336 20.47598 -0.012754 0.004822 0.024056 0.28533 5.29581 11.77452 0.004905 -0.024207 -0.036176 3.11887 9.34272 18.13324 -0.015929 -0.013251 0.010235 3.55396 0.99080 14.09487 0.002888 0.026252 0.011483 6.72411 4.39242 18.13324 -0.015929 -0.013251 0.010235 -0.05128 5.94109 14.09487 0.002888 0.026252 0.011483 2.09903 7.28078 18.96673 0.018586 0.016954 0.011237 5.09240 2.28412 12.69466 -0.003340 0.013064 -0.000701 5.70426 2.33049 18.96673 0.018586 0.016954 0.011237 1.48717 7.23442 12.69466 -0.003340 0.013064 -0.000701 1.10759 0.60788 16.56808 -0.010957 0.018889 0.009937 5.41109 8.78590 14.20574 0.021611 -0.013443 -0.008929 4.71282 5.55818 16.56808 -0.010957 0.018889 0.009937 1.80586 3.83561 14.20574 0.021611 -0.013443 -0.008929 1.84161 5.21579 16.62889 -0.017507 -0.012971 -0.003558 4.87215 4.59447 13.88797 0.003337 0.010220 0.007705 5.44685 0.26550 16.62889 -0.017507 -0.012971 -0.003558 1.26691 9.54477 13.88797 0.003337 0.010220 0.007705 0.51738 7.71273 15.87183 -0.022893 -0.006882 0.020775 6.70535 1.89727 14.61871 -0.005488 -0.005542 -0.001607 4.12262 2.76243 15.87183 -0.022893 -0.006882 0.020775 3.10012 6.84756 14.61871 -0.005488 -0.005542 -0.001607 1.29276 0.58177 20.65380 0.000146 -0.045325 -0.000655 1.27626 7.88565 22.00817 0.018190 -0.011760 -0.007054 4.89799 5.53206 20.65380 0.000146 -0.045325 -0.000655 4.88149 2.93535 22.00817 0.018190 -0.011760 -0.007054 1.80106 5.50960 20.78688 -0.018639 -0.010743 -0.006065 1.85560 2.91224 21.98036 -0.001713 -0.013389 0.001447 5.40630 0.55930 20.78688 -0.018639 -0.010743 -0.006065 5.46084 7.86253 21.98036 -0.001713 -0.013389 0.001447 3.46240 5.10285 23.15796 0.001265 0.012132 0.004508 3.31745 3.35066 19.41157 0.004336 0.016400 0.000468 7.06763 0.15256 23.15796 0.001265 0.012132 0.004508 6.92269 8.30095 19.41157 0.004336 0.016400 0.000468 0.92186 1.34581 17.17607 0.008380 -0.017399 -0.011924 5.73973 8.25269 13.36838 -0.000279 0.007341 0.014091 4.52710 6.29611 17.17607 0.008380 -0.017399 -0.011924 2.13450 3.30239 13.36838 -0.000279 0.007341 0.014091 1.83035 0.09234 16.97356 0.014524 -0.004661 -0.000150 4.71996 9.43355 13.91055 -0.010688 0.019042 -0.000340 5.43559 5.04263 16.97356 0.014524 -0.004661 -0.000150 1.11472 4.48326 13.91055 -0.010688 0.019042 -0.000340 1.10868 4.63051 16.36180 0.016790 0.000717 -0.010997 5.72151 5.12583 13.91793 0.001618 -0.017365 -0.010174 4.71392 9.58081 16.36180 0.016790 0.000717 -0.010997 2.11627 0.17554 13.91793 0.001618 -0.017365 -0.010174 1.45694 6.12167 16.51295 0.007632 -0.008291 0.006090 4.96424 3.83672 13.23715 0.015630 0.011523 0.010309 5.06217 1.17138 16.51295 0.007632 -0.008291 0.006090 1.35901 8.78701 13.23715 0.015630 0.011523 0.010309 1.39071 7.91738 15.46345 0.030924 -0.004937 -0.003878 6.10001 2.00485 13.78085 0.001822 -0.001427 0.013557 4.99595 2.96708 15.46345 0.030924 -0.004937 -0.003878 2.49478 6.95514 13.78085 0.001822 -0.001427 0.013557 0.15759 7.03122 15.16764 -0.005834 -0.005538 -0.003489 0.32741 2.37799 14.41211 0.004527 0.003726 0.001103 3.76283 2.08092 15.16764 -0.005834 -0.005538 -0.003489 3.93265 7.32828 14.41211 0.004527 0.003726 0.001103 1.13585 1.17710 19.85999 -0.009762 0.014425 -0.018885 1.25556 6.94707 21.67631 -0.009851 0.020022 0.000806 4.74109 6.12739 19.85999 -0.009762 0.014425 -0.018885 4.86079 1.99677 21.67631 -0.009851 0.020022 0.000806 2.11740 0.05755 20.45360 -0.019670 0.015677 0.010796 2.11884 8.20907 21.58330 0.001894 -0.006017 -0.008294 5.72264 5.00785 20.45360 -0.019670 0.015677 0.010796 5.72407 3.25877 21.58330 0.001894 -0.006017 -0.008294 0.98957 4.96961 20.56153 -0.000334 0.000853 -0.006366 1.01466 3.20104 21.53471 -0.004170 0.016556 0.017853 4.59480 0.01931 20.56153 -0.000334 0.000853 -0.006366 4.61990 8.15133 21.53471 -0.004170 0.016556 0.017853 1.96809 6.11092 19.97650 -0.009016 -0.002276 -0.009187 1.86921 1.95635 21.71988 -0.006964 0.027517 -0.014631 5.57333 1.16062 19.97650 -0.009016 -0.002276 -0.009187 5.47444 6.90664 21.71988 -0.006964 0.027517 -0.014631 2.71643 5.66054 23.43710 0.001760 0.012725 0.004790 2.49239 3.14405 18.91142 -0.010633 0.001193 -0.006278 6.32166 0.71024 23.43710 0.001760 0.012725 0.004790 6.09762 8.09434 18.91142 -0.010633 0.001193 -0.006278 0.00827 -0.49470 23.86818 -0.015363 -0.000804 -0.004666 0.49875 7.96614 18.91755 0.004457 0.003579 0.000029 3.61350 4.45560 23.86818 -0.015363 -0.000804 -0.004666 4.10399 3.01584 18.91755 0.004457 0.003579 0.000029 ----------------------------------------------------------------------------------- total drift: 0.006827 0.003984 0.003800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7636024665 eV energy without entropy= -504.7636024327 energy(sigma->0) = -504.76360245 d Force = 0.4019105E-03[ 0.433E-04, 0.761E-03] d Energy = 0.4385999E-03-0.367E-04 d Force = 0.3479310E+00[ 0.348E+00, 0.348E+00] d Ewald = 0.3479304E+00 0.576E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4911437E-03 (-0.6177454E-02) number of electron 320.0000003 magnetization augmentation part 24.2928143 magnetization free energy = -0.499452225255E+03 energy without entropy= -0.499452225217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1147003E-03 (-0.1318622E-03) number of electron 320.0000003 magnetization augmentation part 24.2931092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.499452339955E+03 energy without entropy= -0.499452339921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9147567E-05 (-0.2627802E-05) number of electron 320.0000003 magnetization augmentation part 24.2931092 magnetization free energy = -0.499452330807E+03 energy without entropy= -0.499452330774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6268 2 -41.6268 3 -44.6153 4 -44.6153 5-100.0836 6 -95.9994 7-100.0836 8 -95.9994 9 -79.8488 10 -75.6633 11 -79.8488 12 -75.6633 13 -80.1866 14 -75.2686 15 -80.1866 16 -75.2686 17 -79.4177 18 -76.1372 19 -79.4177 20 -76.1372 21 -79.7643 22 -75.9103 23 -79.7643 24 -75.9103 25 -78.5410 26 -77.0625 27 -78.5410 28 -77.0625 29 -78.3735 30 -76.6439 31 -78.3735 32 -76.6439 33 -77.5237 34 -77.2476 35 -77.5237 36 -77.2476 37 -80.7584 38 -80.7775 39 -80.7584 40 -80.7775 41 -80.7251 42 -80.5558 43 -80.7251 44 -80.5558 45 -81.6712 46 -79.8990 47 -81.6712 48 -79.8990 49 -42.4713 50 -39.3599 51 -42.4713 52 -39.3599 53 -42.3335 54 -40.4895 55 -42.3335 56 -40.4895 57 -42.2837 58 -39.8217 59 -42.2837 60 -39.8217 61 -41.7608 62 -39.7415 63 -41.7608 64 -39.7415 65 -41.3463 66 -39.6946 67 -41.3463 68 -39.6946 69 -39.9847 70 -40.9603 71 -39.9847 72 -40.9603 73 -43.7906 74 -44.1977 75 -43.7906 76 -44.1977 77 -44.1035 78 -44.1901 79 -44.1035 80 -44.1901 81 -44.0459 82 -44.0716 83 -44.0459 84 -44.0716 85 -43.4524 86 -44.0579 87 -43.4524 88 -44.0579 89 -45.5374 90 -43.2793 91 -45.5374 92 -43.2793 93 -45.4893 94 -43.2456 95 -45.4893 96 -43.2456 E-fermi : -1.7143 XC(G=0): -4.2363 alpha+bet : -3.1374 Fermi energy: -1.7143311084 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5292 2.00000 2 -28.5113 2.00000 3 -26.3778 2.00000 4 -26.3684 2.00000 5 -25.7390 2.00000 6 -25.6498 2.00000 7 -25.5298 2.00000 8 -25.4529 2.00000 9 -25.4251 2.00000 10 -25.2023 2.00000 11 -25.0711 2.00000 12 -25.0267 2.00000 13 -24.6266 2.00000 14 -24.6178 2.00000 15 -24.4062 2.00000 16 -24.3881 2.00000 17 -24.3839 2.00000 18 -24.3690 2.00000 19 -24.3233 2.00000 20 -24.3138 2.00000 21 -24.1525 2.00000 22 -24.0490 2.00000 23 -23.3012 2.00000 24 -23.2782 2.00000 25 -23.1031 2.00000 26 -23.1019 2.00000 27 -22.1414 2.00000 28 -22.1410 2.00000 29 -21.7957 2.00000 30 -21.7871 2.00000 31 -21.5949 2.00000 32 -21.5137 2.00000 33 -21.2927 2.00000 34 -21.1797 2.00000 35 -20.3449 2.00000 36 -20.2845 2.00000 37 -20.2582 2.00000 38 -20.2261 2.00000 39 -20.0688 2.00000 40 -19.9947 2.00000 41 -14.8446 2.00000 42 -14.4494 2.00000 43 -14.2391 2.00000 44 -14.2160 2.00000 45 -13.8642 2.00000 46 -13.7378 2.00000 47 -13.4784 2.00000 48 -13.1423 2.00000 49 -12.9853 2.00000 50 -12.8705 2.00000 51 -12.8551 2.00000 52 -12.8157 2.00000 53 -12.6048 2.00000 54 -12.5834 2.00000 55 -12.0793 2.00000 56 -11.8488 2.00000 57 -11.7706 2.00000 58 -11.6208 2.00000 59 -11.5670 2.00000 60 -11.3505 2.00000 61 -11.3191 2.00000 62 -11.2276 2.00000 63 -10.9920 2.00000 64 -10.8007 2.00000 65 -10.7989 2.00000 66 -10.7457 2.00000 67 -10.6694 2.00000 68 -10.6673 2.00000 69 -10.5955 2.00000 70 -10.4728 2.00000 71 -10.4285 2.00000 72 -10.2350 2.00000 73 -10.1693 2.00000 74 -10.0588 2.00000 75 -10.0320 2.00000 76 -10.0220 2.00000 77 -9.9530 2.00000 78 -9.7592 2.00000 79 -9.7581 2.00000 80 -9.7543 2.00000 81 -9.7139 2.00000 82 -9.6070 2.00000 83 -9.6001 2.00000 84 -9.4681 2.00000 85 -9.1589 2.00000 86 -8.8804 2.00000 87 -8.7019 2.00000 88 -8.7018 2.00000 89 -8.5171 2.00000 90 -8.4958 2.00000 91 -8.4860 2.00000 92 -8.3674 2.00000 93 -8.3542 2.00000 94 -8.3355 2.00000 95 -8.2106 2.00000 96 -8.1321 2.00000 97 -8.0930 2.00000 98 -8.0420 2.00000 99 -7.9799 2.00000 100 -7.9751 2.00000 101 -7.9161 2.00000 102 -7.9134 2.00000 103 -7.8940 2.00000 104 -7.8427 2.00000 105 -7.8283 2.00000 106 -7.7792 2.00000 107 -7.7599 2.00000 108 -7.7384 2.00000 109 -7.7261 2.00000 110 -7.5254 2.00000 111 -7.4937 2.00000 112 -7.4485 2.00000 113 -7.4470 2.00000 114 -7.2934 2.00000 115 -7.1072 2.00000 116 -6.9176 2.00000 117 -6.7914 2.00000 118 -6.7509 2.00000 119 -6.7405 2.00000 120 -6.7087 2.00000 121 -6.6884 2.00000 122 -6.6831 2.00000 123 -6.4617 2.00000 124 -6.4488 2.00000 125 -6.3316 2.00000 126 -6.3096 2.00000 127 -6.2323 2.00000 128 -6.2291 2.00000 129 -6.1836 2.00000 130 -6.0327 2.00000 131 -6.0225 2.00000 132 -5.9759 2.00000 133 -5.3732 2.00000 134 -5.2934 2.00000 135 -5.2845 2.00000 136 -5.1890 2.00000 137 -4.9967 2.00000 138 -4.9343 2.00000 139 -4.8073 2.00000 140 -4.7283 2.00000 141 -4.4713 2.00000 142 -4.4607 2.00000 143 -4.3922 2.00000 144 -4.2506 2.00000 145 -4.2425 2.00000 146 -4.1185 2.00000 147 -3.9014 2.00000 148 -3.8743 2.00000 149 -3.7848 2.00000 150 -3.7682 2.00000 151 -3.6742 2.00000 152 -3.6480 2.00000 153 -3.5529 2.00000 154 -3.4091 2.00000 155 -2.4298 2.00000 156 -2.3703 2.00000 157 -2.2155 2.00000 158 -2.1139 2.00000 159 -1.9213 2.00000 160 -1.8959 2.00000 161 -1.5371 0.00000 162 -0.3375 0.00000 163 -0.0209 0.00000 164 0.3398 0.00000 165 1.0405 0.00000 166 1.2324 0.00000 167 1.4674 0.00000 168 1.8367 0.00000 169 1.9244 0.00000 170 1.9667 0.00000 171 1.9856 0.00000 172 2.2085 0.00000 173 2.4450 0.00000 174 2.5092 0.00000 175 2.6860 0.00000 176 2.7572 0.00000 177 2.8371 0.00000 178 2.9556 0.00000 179 2.9699 0.00000 180 2.9864 0.00000 181 2.9976 0.00000 182 3.1537 0.00000 183 3.1697 0.00000 184 3.2616 0.00000 185 3.3244 0.00000 186 3.4960 0.00000 187 3.5677 0.00000 188 3.7424 0.00000 189 3.7554 0.00000 190 3.7605 0.00000 191 3.8079 0.00000 192 3.9290 0.00000 193 4.1234 0.00000 194 4.1250 0.00000 195 4.1573 0.00000 196 4.2185 0.00000 197 4.3046 0.00000 198 4.4597 0.00000 199 4.5156 0.00000 200 4.6141 0.00000 201 4.7053 0.00000 202 4.9087 0.00000 203 4.9503 0.00000 204 5.0230 0.00000 205 5.1858 0.00000 206 5.2209 0.00000 207 5.2713 0.00000 208 5.2972 0.00000 209 5.3290 0.00000 210 5.3463 0.00000 211 5.4611 0.00000 212 5.4847 0.00000 213 5.5553 0.00000 214 5.5942 0.00000 215 5.6493 0.00000 216 5.6665 0.00000 217 5.7128 0.00000 218 5.7874 0.00000 219 5.7893 0.00000 220 5.8786 0.00000 221 5.8952 0.00000 222 5.9546 0.00000 223 5.9734 0.00000 224 6.0659 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5225 2.00000 2 -28.5136 2.00000 3 -26.3750 2.00000 4 -26.3703 2.00000 5 -25.7210 2.00000 6 -25.6777 2.00000 7 -25.5086 2.00000 8 -25.4714 2.00000 9 -25.3805 2.00000 10 -25.2691 2.00000 11 -25.0649 2.00000 12 -25.0434 2.00000 13 -24.6829 2.00000 14 -24.6700 2.00000 15 -24.4349 2.00000 16 -24.4213 2.00000 17 -24.3997 2.00000 18 -24.3886 2.00000 19 -24.2137 2.00000 20 -24.1790 2.00000 21 -24.1299 2.00000 22 -24.0505 2.00000 23 -23.2963 2.00000 24 -23.2847 2.00000 25 -23.1031 2.00000 26 -23.1025 2.00000 27 -22.1381 2.00000 28 -22.1376 2.00000 29 -21.8254 2.00000 30 -21.8244 2.00000 31 -21.5495 2.00000 32 -21.5085 2.00000 33 -21.2551 2.00000 34 -21.2020 2.00000 35 -20.3264 2.00000 36 -20.2911 2.00000 37 -20.2624 2.00000 38 -20.2514 2.00000 39 -20.0445 2.00000 40 -20.0077 2.00000 41 -14.8235 2.00000 42 -14.6493 2.00000 43 -14.2341 2.00000 44 -14.2219 2.00000 45 -13.8710 2.00000 46 -13.7909 2.00000 47 -13.3340 2.00000 48 -13.2903 2.00000 49 -13.1009 2.00000 50 -13.0265 2.00000 51 -12.7960 2.00000 52 -12.7634 2.00000 53 -12.5824 2.00000 54 -12.5200 2.00000 55 -11.9859 2.00000 56 -11.9240 2.00000 57 -11.5903 2.00000 58 -11.5151 2.00000 59 -11.4831 2.00000 60 -11.2899 2.00000 61 -11.2607 2.00000 62 -11.2280 2.00000 63 -10.9549 2.00000 64 -10.8311 2.00000 65 -10.8028 2.00000 66 -10.7489 2.00000 67 -10.7024 2.00000 68 -10.6388 2.00000 69 -10.5915 2.00000 70 -10.4993 2.00000 71 -10.3041 2.00000 72 -10.2275 2.00000 73 -10.1193 2.00000 74 -10.0756 2.00000 75 -10.0448 2.00000 76 -9.9845 2.00000 77 -9.9647 2.00000 78 -9.9423 2.00000 79 -9.7485 2.00000 80 -9.7334 2.00000 81 -9.6948 2.00000 82 -9.5898 2.00000 83 -9.5446 2.00000 84 -9.4435 2.00000 85 -9.1045 2.00000 86 -8.8739 2.00000 87 -8.8032 2.00000 88 -8.7197 2.00000 89 -8.5742 2.00000 90 -8.5462 2.00000 91 -8.4065 2.00000 92 -8.3795 2.00000 93 -8.3251 2.00000 94 -8.2845 2.00000 95 -8.2110 2.00000 96 -8.1236 2.00000 97 -8.0755 2.00000 98 -8.0746 2.00000 99 -8.0428 2.00000 100 -8.0374 2.00000 101 -8.0184 2.00000 102 -7.9809 2.00000 103 -7.9392 2.00000 104 -7.8344 2.00000 105 -7.8120 2.00000 106 -7.7614 2.00000 107 -7.7197 2.00000 108 -7.7100 2.00000 109 -7.6636 2.00000 110 -7.5024 2.00000 111 -7.4889 2.00000 112 -7.4750 2.00000 113 -7.4332 2.00000 114 -7.4294 2.00000 115 -7.0528 2.00000 116 -7.0118 2.00000 117 -6.8136 2.00000 118 -6.7965 2.00000 119 -6.7287 2.00000 120 -6.7127 2.00000 121 -6.6540 2.00000 122 -6.6027 2.00000 123 -6.4039 2.00000 124 -6.3795 2.00000 125 -6.3320 2.00000 126 -6.3297 2.00000 127 -6.2691 2.00000 128 -6.2073 2.00000 129 -6.1837 2.00000 130 -6.1486 2.00000 131 -6.0930 2.00000 132 -6.0658 2.00000 133 -5.3611 2.00000 134 -5.3228 2.00000 135 -5.2860 2.00000 136 -5.2023 2.00000 137 -4.9745 2.00000 138 -4.9367 2.00000 139 -4.7926 2.00000 140 -4.7586 2.00000 141 -4.4737 2.00000 142 -4.4628 2.00000 143 -4.3376 2.00000 144 -4.2829 2.00000 145 -4.2462 2.00000 146 -4.1954 2.00000 147 -3.9160 2.00000 148 -3.9087 2.00000 149 -3.7535 2.00000 150 -3.7427 2.00000 151 -3.6732 2.00000 152 -3.6707 2.00000 153 -3.5058 2.00000 154 -3.4348 2.00000 155 -2.4006 2.00000 156 -2.3727 2.00000 157 -2.1865 2.00000 158 -2.1362 2.00000 159 -1.9222 2.00000 160 -1.9102 2.00000 161 -1.1886 0.00000 162 -0.4720 0.00000 163 0.3219 0.00000 164 0.3739 0.00000 165 0.7643 0.00000 166 1.1164 0.00000 167 1.5299 0.00000 168 1.5780 0.00000 169 1.7591 0.00000 170 1.8540 0.00000 171 2.1683 0.00000 172 2.3426 0.00000 173 2.4459 0.00000 174 2.4751 0.00000 175 2.5871 0.00000 176 2.7185 0.00000 177 2.7563 0.00000 178 2.9113 0.00000 179 3.0471 0.00000 180 3.0833 0.00000 181 3.1399 0.00000 182 3.1545 0.00000 183 3.2790 0.00000 184 3.3526 0.00000 185 3.3690 0.00000 186 3.4840 0.00000 187 3.5226 0.00000 188 3.7061 0.00000 189 3.7473 0.00000 190 3.8400 0.00000 191 3.8945 0.00000 192 4.0549 0.00000 193 4.1519 0.00000 194 4.2196 0.00000 195 4.2638 0.00000 196 4.3710 0.00000 197 4.4891 0.00000 198 4.5217 0.00000 199 4.6135 0.00000 200 4.6363 0.00000 201 4.7999 0.00000 202 4.8113 0.00000 203 4.8857 0.00000 204 4.9607 0.00000 205 4.9889 0.00000 206 5.1136 0.00000 207 5.1577 0.00000 208 5.1953 0.00000 209 5.3089 0.00000 210 5.4177 0.00000 211 5.4232 0.00000 212 5.5170 0.00000 213 5.5197 0.00000 214 5.5307 0.00000 215 5.6495 0.00000 216 5.6574 0.00000 217 5.7477 0.00000 218 5.7855 0.00000 219 5.8055 0.00000 220 5.8380 0.00000 221 5.9207 0.00000 222 5.9256 0.00000 223 6.0135 0.00000 224 6.0223 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5203 2.00000 2 -28.5203 2.00000 3 -26.3730 2.00000 4 -26.3730 2.00000 5 -25.6888 2.00000 6 -25.6888 2.00000 7 -25.5481 2.00000 8 -25.5481 2.00000 9 -25.2317 2.00000 10 -25.2317 2.00000 11 -25.0852 2.00000 12 -25.0852 2.00000 13 -24.6204 2.00000 14 -24.6204 2.00000 15 -24.3952 2.00000 16 -24.3952 2.00000 17 -24.3779 2.00000 18 -24.3779 2.00000 19 -24.3199 2.00000 20 -24.3199 2.00000 21 -24.0961 2.00000 22 -24.0961 2.00000 23 -23.2900 2.00000 24 -23.2900 2.00000 25 -23.1026 2.00000 26 -23.1026 2.00000 27 -22.1412 2.00000 28 -22.1412 2.00000 29 -21.7929 2.00000 30 -21.7929 2.00000 31 -21.5519 2.00000 32 -21.5519 2.00000 33 -21.2405 2.00000 34 -21.2405 2.00000 35 -20.3109 2.00000 36 -20.3109 2.00000 37 -20.2411 2.00000 38 -20.2411 2.00000 39 -20.0330 2.00000 40 -20.0330 2.00000 41 -14.6990 2.00000 42 -14.6990 2.00000 43 -14.2286 2.00000 44 -14.2286 2.00000 45 -13.6332 2.00000 46 -13.6332 2.00000 47 -13.4350 2.00000 48 -13.4350 2.00000 49 -12.9284 2.00000 50 -12.9284 2.00000 51 -12.8458 2.00000 52 -12.8458 2.00000 53 -12.6319 2.00000 54 -12.6319 2.00000 55 -11.9178 2.00000 56 -11.9178 2.00000 57 -11.6313 2.00000 58 -11.6313 2.00000 59 -11.4856 2.00000 60 -11.4856 2.00000 61 -11.2972 2.00000 62 -11.2972 2.00000 63 -10.8809 2.00000 64 -10.8809 2.00000 65 -10.7597 2.00000 66 -10.7597 2.00000 67 -10.7254 2.00000 68 -10.7254 2.00000 69 -10.5938 2.00000 70 -10.5938 2.00000 71 -10.2943 2.00000 72 -10.2943 2.00000 73 -10.0947 2.00000 74 -10.0947 2.00000 75 -9.9998 2.00000 76 -9.9998 2.00000 77 -9.8491 2.00000 78 -9.8491 2.00000 79 -9.7316 2.00000 80 -9.7316 2.00000 81 -9.6826 2.00000 82 -9.6826 2.00000 83 -9.5599 2.00000 84 -9.5599 2.00000 85 -8.9735 2.00000 86 -8.9735 2.00000 87 -8.7051 2.00000 88 -8.7051 2.00000 89 -8.5195 2.00000 90 -8.5195 2.00000 91 -8.4526 2.00000 92 -8.4526 2.00000 93 -8.3392 2.00000 94 -8.3392 2.00000 95 -8.1566 2.00000 96 -8.1566 2.00000 97 -8.0605 2.00000 98 -8.0605 2.00000 99 -8.0307 2.00000 100 -8.0307 2.00000 101 -7.9415 2.00000 102 -7.9415 2.00000 103 -7.8573 2.00000 104 -7.8573 2.00000 105 -7.7643 2.00000 106 -7.7643 2.00000 107 -7.7351 2.00000 108 -7.7351 2.00000 109 -7.5394 2.00000 110 -7.5394 2.00000 111 -7.4800 2.00000 112 -7.4800 2.00000 113 -7.4229 2.00000 114 -7.4229 2.00000 115 -7.0602 2.00000 116 -7.0602 2.00000 117 -6.8506 2.00000 118 -6.8506 2.00000 119 -6.7141 2.00000 120 -6.7141 2.00000 121 -6.6515 2.00000 122 -6.6515 2.00000 123 -6.4125 2.00000 124 -6.4125 2.00000 125 -6.3052 2.00000 126 -6.3052 2.00000 127 -6.2111 2.00000 128 -6.2111 2.00000 129 -6.1300 2.00000 130 -6.1300 2.00000 131 -6.0112 2.00000 132 -6.0112 2.00000 133 -5.3054 2.00000 134 -5.3054 2.00000 135 -5.2313 2.00000 136 -5.2313 2.00000 137 -4.9808 2.00000 138 -4.9808 2.00000 139 -4.7640 2.00000 140 -4.7640 2.00000 141 -4.4530 2.00000 142 -4.4530 2.00000 143 -4.2957 2.00000 144 -4.2957 2.00000 145 -4.2290 2.00000 146 -4.2290 2.00000 147 -3.9060 2.00000 148 -3.9060 2.00000 149 -3.7450 2.00000 150 -3.7450 2.00000 151 -3.6900 2.00000 152 -3.6900 2.00000 153 -3.4734 2.00000 154 -3.4734 2.00000 155 -2.3916 2.00000 156 -2.3916 2.00000 157 -2.1642 2.00000 158 -2.1642 2.00000 159 -1.9146 2.00000 160 -1.9146 2.00000 161 -1.1184 0.00000 162 -1.1184 0.00000 163 0.3939 0.00000 164 0.3939 0.00000 165 1.2129 0.00000 166 1.2129 0.00000 167 1.5661 0.00000 168 1.5661 0.00000 169 1.8703 0.00000 170 1.8703 0.00000 171 2.1286 0.00000 172 2.1286 0.00000 173 2.4437 0.00000 174 2.4437 0.00000 175 2.6453 0.00000 176 2.6453 0.00000 177 2.8959 0.00000 178 2.8959 0.00000 179 3.0231 0.00000 180 3.0231 0.00000 181 3.0975 0.00000 182 3.0975 0.00000 183 3.2358 0.00000 184 3.2358 0.00000 185 3.3772 0.00000 186 3.3772 0.00000 187 3.5839 0.00000 188 3.5839 0.00000 189 3.7526 0.00000 190 3.7526 0.00000 191 3.9366 0.00000 192 3.9366 0.00000 193 4.2787 0.00000 194 4.2787 0.00000 195 4.4145 0.00000 196 4.4145 0.00000 197 4.4982 0.00000 198 4.4982 0.00000 199 4.5995 0.00000 200 4.5995 0.00000 201 4.7558 0.00000 202 4.7558 0.00000 203 4.9630 0.00000 204 4.9630 0.00000 205 4.9969 0.00000 206 4.9969 0.00000 207 5.1742 0.00000 208 5.1742 0.00000 209 5.1776 0.00000 210 5.1776 0.00000 211 5.4211 0.00000 212 5.4211 0.00000 213 5.5392 0.00000 214 5.5392 0.00000 215 5.6076 0.00000 216 5.6076 0.00000 217 5.6761 0.00000 218 5.6761 0.00000 219 5.8070 0.00000 220 5.8070 0.00000 221 5.9050 0.00000 222 5.9050 0.00000 223 5.9435 0.00000 224 5.9435 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5182 2.00000 2 -28.5179 2.00000 3 -26.3739 2.00000 4 -26.3712 2.00000 5 -25.6842 2.00000 6 -25.6713 2.00000 7 -25.5711 2.00000 8 -25.5615 2.00000 9 -25.2321 2.00000 10 -25.2073 2.00000 11 -25.1113 2.00000 12 -25.0930 2.00000 13 -24.6864 2.00000 14 -24.6838 2.00000 15 -24.4315 2.00000 16 -24.4203 2.00000 17 -24.3945 2.00000 18 -24.3937 2.00000 19 -24.2010 2.00000 20 -24.1979 2.00000 21 -24.0835 2.00000 22 -24.0829 2.00000 23 -23.2974 2.00000 24 -23.2832 2.00000 25 -23.1045 2.00000 26 -23.1019 2.00000 27 -22.1402 2.00000 28 -22.1357 2.00000 29 -21.8337 2.00000 30 -21.8218 2.00000 31 -21.5362 2.00000 32 -21.5076 2.00000 33 -21.2593 2.00000 34 -21.2062 2.00000 35 -20.3269 2.00000 36 -20.2943 2.00000 37 -20.2568 2.00000 38 -20.2536 2.00000 39 -20.0498 2.00000 40 -20.0019 2.00000 41 -14.7812 2.00000 42 -14.7257 2.00000 43 -14.2382 2.00000 44 -14.2191 2.00000 45 -13.7473 2.00000 46 -13.7306 2.00000 47 -13.4290 2.00000 48 -13.3591 2.00000 49 -13.0989 2.00000 50 -13.0575 2.00000 51 -12.8264 2.00000 52 -12.7482 2.00000 53 -12.5703 2.00000 54 -12.5553 2.00000 55 -11.8606 2.00000 56 -11.7771 2.00000 57 -11.6734 2.00000 58 -11.6498 2.00000 59 -11.4458 2.00000 60 -11.3334 2.00000 61 -11.2977 2.00000 62 -11.1341 2.00000 63 -10.9624 2.00000 64 -10.8542 2.00000 65 -10.7827 2.00000 66 -10.7759 2.00000 67 -10.7178 2.00000 68 -10.6545 2.00000 69 -10.6196 2.00000 70 -10.4698 2.00000 71 -10.2450 2.00000 72 -10.2426 2.00000 73 -10.0863 2.00000 74 -10.0840 2.00000 75 -10.0346 2.00000 76 -9.9656 2.00000 77 -9.9585 2.00000 78 -9.9399 2.00000 79 -9.7140 2.00000 80 -9.6927 2.00000 81 -9.6871 2.00000 82 -9.6547 2.00000 83 -9.5406 2.00000 84 -9.5178 2.00000 85 -9.0503 2.00000 86 -8.9988 2.00000 87 -8.7654 2.00000 88 -8.7443 2.00000 89 -8.6167 2.00000 90 -8.5520 2.00000 91 -8.4066 2.00000 92 -8.3914 2.00000 93 -8.3043 2.00000 94 -8.2838 2.00000 95 -8.1777 2.00000 96 -8.1619 2.00000 97 -8.1206 2.00000 98 -8.0951 2.00000 99 -8.0285 2.00000 100 -8.0158 2.00000 101 -7.9775 2.00000 102 -7.9740 2.00000 103 -7.8962 2.00000 104 -7.8509 2.00000 105 -7.7835 2.00000 106 -7.7613 2.00000 107 -7.6741 2.00000 108 -7.6675 2.00000 109 -7.5611 2.00000 110 -7.5522 2.00000 111 -7.5272 2.00000 112 -7.4515 2.00000 113 -7.4315 2.00000 114 -7.3825 2.00000 115 -7.1492 2.00000 116 -7.0142 2.00000 117 -6.9500 2.00000 118 -6.7555 2.00000 119 -6.7333 2.00000 120 -6.6958 2.00000 121 -6.6422 2.00000 122 -6.6346 2.00000 123 -6.4331 2.00000 124 -6.3852 2.00000 125 -6.3543 2.00000 126 -6.2548 2.00000 127 -6.2467 2.00000 128 -6.2209 2.00000 129 -6.1836 2.00000 130 -6.1508 2.00000 131 -6.0785 2.00000 132 -6.0723 2.00000 133 -5.3832 2.00000 134 -5.3030 2.00000 135 -5.2807 2.00000 136 -5.1760 2.00000 137 -4.9884 2.00000 138 -4.9053 2.00000 139 -4.8004 2.00000 140 -4.7970 2.00000 141 -4.5060 2.00000 142 -4.3919 2.00000 143 -4.3532 2.00000 144 -4.3033 2.00000 145 -4.2252 2.00000 146 -4.2018 2.00000 147 -3.9157 2.00000 148 -3.9026 2.00000 149 -3.8008 2.00000 150 -3.7115 2.00000 151 -3.6839 2.00000 152 -3.6823 2.00000 153 -3.4844 2.00000 154 -3.4335 2.00000 155 -2.4093 2.00000 156 -2.3727 2.00000 157 -2.1956 2.00000 158 -2.1222 2.00000 159 -1.9233 2.00000 160 -1.9047 2.00000 161 -0.9257 0.00000 162 -0.7697 0.00000 163 0.1801 0.00000 164 0.2990 0.00000 165 0.8950 0.00000 166 1.0616 0.00000 167 1.5444 0.00000 168 1.6635 0.00000 169 2.0476 0.00000 170 2.0720 0.00000 171 2.0919 0.00000 172 2.2668 0.00000 173 2.4758 0.00000 174 2.5295 0.00000 175 2.6235 0.00000 176 2.6734 0.00000 177 2.8447 0.00000 178 2.8934 0.00000 179 2.9750 0.00000 180 3.1117 0.00000 181 3.1440 0.00000 182 3.1628 0.00000 183 3.2332 0.00000 184 3.2528 0.00000 185 3.3339 0.00000 186 3.3995 0.00000 187 3.6035 0.00000 188 3.6304 0.00000 189 3.6986 0.00000 190 3.7194 0.00000 191 3.8737 0.00000 192 3.9136 0.00000 193 4.1618 0.00000 194 4.1813 0.00000 195 4.3324 0.00000 196 4.3894 0.00000 197 4.4707 0.00000 198 4.4834 0.00000 199 4.6605 0.00000 200 4.6862 0.00000 201 4.8030 0.00000 202 4.8463 0.00000 203 4.8634 0.00000 204 4.9825 0.00000 205 5.0004 0.00000 206 5.0180 0.00000 207 5.0465 0.00000 208 5.2053 0.00000 209 5.2545 0.00000 210 5.3639 0.00000 211 5.3997 0.00000 212 5.4920 0.00000 213 5.5907 0.00000 214 5.6009 0.00000 215 5.6617 0.00000 216 5.6626 0.00000 217 5.6787 0.00000 218 5.7294 0.00000 219 5.7770 0.00000 220 5.8258 0.00000 221 5.8757 0.00000 222 5.8811 0.00000 223 5.9299 0.00000 224 6.0198 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.026 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.563 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289266 Edisp (eV): -5.31183 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78640.12669 79007.14327-85544.91162 -395.07678 374.29648 322.47349 Hartree 83408.96597 83734.98629-77781.80895 -202.33221 189.61945 187.16075 E(xc) -1470.64009 -1470.14570 -1473.84014 -0.92772 0.94781 0.89296 Local ************************158960.60072 561.93313 -530.24584 -482.78003 n-local -842.94374 -835.59704 -856.88715 -3.11137 0.71173 1.05054 augment 206.94009 209.00164 220.02499 2.25443 -2.16566 -1.64821 Kinetic 6065.30686 6081.95464 6266.77803 37.43475 -32.63896 -28.35987 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68929 -6.43514 -5.83301 0.05810 -0.15446 0.01572 ------------------------------------------------------------------------------------- Total 3.24335 1.00494 -3.13850 0.23232 0.37055 -1.19465 in kB 2.79967 0.86746 -2.70916 0.20054 0.31986 -1.03122 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+01 0.219E+01 0.145E+03 -.301E+01 -.163E+01 -.146E+03 -.521E+00 -.594E+00 0.150E+01 -.436E-03 0.332E-03 -.213E-02 0.355E+01 0.219E+01 0.145E+03 -.301E+01 -.163E+01 -.146E+03 -.521E+00 -.594E+00 0.150E+01 -.436E-03 0.332E-03 -.213E-02 -.226E+00 0.370E+00 -.278E+03 -.275E-01 -.100E+01 0.277E+03 0.248E+00 0.635E+00 0.106E+01 -.618E-03 -.450E-05 0.137E-02 -.226E+00 0.370E+00 -.278E+03 -.275E-01 -.100E+01 0.277E+03 0.248E+00 0.635E+00 0.106E+01 -.618E-03 -.450E-05 0.137E-02 -.946E+01 -.731E+01 -.287E+03 0.810E+01 0.879E+01 0.282E+03 0.135E+01 -.150E+01 0.588E+01 0.318E-02 -.915E-03 -.439E-03 0.497E+01 0.237E+01 0.991E+03 -.618E+01 -.530E+01 -.997E+03 0.120E+01 0.290E+01 0.610E+01 -.125E-02 -.322E-02 -.478E-02 -.946E+01 -.731E+01 -.287E+03 0.810E+01 0.879E+01 0.282E+03 0.135E+01 -.150E+01 0.588E+01 0.318E-02 -.915E-03 -.439E-03 0.497E+01 0.237E+01 0.991E+03 -.618E+01 -.530E+01 -.997E+03 0.120E+01 0.290E+01 0.610E+01 -.125E-02 -.322E-02 -.478E-02 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.169E-02 0.390E-03 -.190E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.939E-02 -.697E-02 -.129E-01 -.188E+03 0.109E+03 -.174E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.169E-02 0.390E-03 -.190E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.939E-02 -.697E-02 -.129E-01 -.160E+02 -.896E+02 -.856E+03 0.180E+02 0.101E+03 0.887E+03 -.202E+01 -.109E+02 -.304E+02 0.907E-02 -.662E-02 0.579E-03 -.165E+02 0.234E+03 0.125E+04 0.198E+02 -.277E+03 -.128E+04 -.334E+01 0.423E+02 0.327E+02 -.168E-02 0.759E-02 0.115E-01 -.160E+02 -.896E+02 -.856E+03 0.180E+02 0.101E+03 0.887E+03 -.202E+01 -.109E+02 -.304E+02 0.907E-02 -.662E-02 0.579E-03 -.165E+02 0.234E+03 0.125E+04 0.198E+02 -.277E+03 -.128E+04 -.334E+01 0.423E+02 0.327E+02 -.168E-02 0.759E-02 0.115E-01 0.896E+01 -.202E+03 0.359E+02 -.116E+02 0.242E+03 -.667E+02 0.268E+01 -.408E+02 0.308E+02 0.671E-03 -.512E-04 0.108E-02 0.600E+02 0.986E+02 0.479E+03 -.649E+02 -.112E+03 -.449E+03 0.484E+01 0.133E+02 -.294E+02 -.135E-03 -.141E-02 -.153E-01 0.896E+01 -.202E+03 0.359E+02 -.116E+02 0.242E+03 -.667E+02 0.268E+01 -.408E+02 0.308E+02 0.671E-03 -.512E-04 0.108E-02 0.600E+02 0.986E+02 0.479E+03 -.649E+02 -.112E+03 -.449E+03 0.484E+01 0.133E+02 -.294E+02 -.135E-03 -.141E-02 -.153E-01 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.149E-02 -.607E-02 0.283E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.719E+01 -.246E-02 -.468E-02 -.667E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.149E-02 -.607E-02 0.283E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.105E+04 -.340E+02 -.200E+02 0.719E+01 -.246E-02 -.468E-02 -.667E-02 -.535E+01 -.151E+02 0.194E+03 -.989E+01 0.906E+01 -.229E+03 0.152E+02 0.600E+01 0.349E+02 0.318E-03 0.275E-02 -.158E-01 0.156E+02 0.281E+02 0.592E+03 -.643E+01 -.393E+02 -.565E+03 -.918E+01 0.113E+02 -.267E+02 -.126E-01 0.408E-02 0.110E-01 -.535E+01 -.151E+02 0.194E+03 -.989E+01 0.906E+01 -.229E+03 0.152E+02 0.600E+01 0.349E+02 0.318E-03 0.275E-02 -.158E-01 0.156E+02 0.281E+02 0.592E+03 -.643E+01 -.393E+02 -.565E+03 -.918E+01 0.113E+02 -.267E+02 -.126E-01 0.408E-02 0.110E-01 -.386E+02 0.409E+02 0.946E+02 0.750E+02 -.494E+02 -.764E+02 -.363E+02 0.837E+01 -.182E+02 -.118E-02 0.236E-01 -.560E-02 0.443E+02 -.548E+02 0.730E+03 -.668E+02 0.616E+02 -.719E+03 0.226E+02 -.681E+01 -.119E+02 -.800E-02 0.306E-02 -.597E-02 -.386E+02 0.409E+02 0.946E+02 0.750E+02 -.494E+02 -.764E+02 -.363E+02 0.837E+01 -.182E+02 -.118E-02 0.236E-01 -.560E-02 0.443E+02 -.548E+02 0.730E+03 -.668E+02 0.616E+02 -.719E+03 0.226E+02 -.681E+01 -.119E+02 -.800E-02 0.306E-02 -.597E-02 0.555E+02 -.299E+02 0.169E+03 -.756E+02 0.383E+02 -.137E+03 0.201E+02 -.835E+01 -.317E+02 0.885E-02 -.818E-02 -.148E-01 -.570E+02 -.880E+01 0.523E+03 0.434E+02 -.407E+01 -.496E+03 0.135E+02 0.129E+02 -.266E+02 -.138E-04 0.904E-02 -.106E-01 0.555E+02 -.299E+02 0.169E+03 -.756E+02 0.383E+02 -.137E+03 0.201E+02 -.835E+01 -.317E+02 0.885E-02 -.818E-02 -.148E-01 -.570E+02 -.880E+01 0.523E+03 0.434E+02 -.407E+01 -.496E+03 0.135E+02 0.129E+02 -.266E+02 -.138E-04 0.904E-02 -.106E-01 0.448E+01 -.760E+01 -.753E+03 -.221E+02 0.883E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 0.178E-02 0.199E-01 -.665E-03 0.313E+02 0.811E+01 -.108E+04 -.526E+02 0.802E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.348E-02 -.139E-02 0.363E-02 0.448E+01 -.760E+01 -.753E+03 -.221E+02 0.883E+01 0.782E+03 0.176E+02 -.126E+01 -.283E+02 0.178E-02 0.199E-01 -.665E-03 0.313E+02 0.811E+01 -.108E+04 -.526E+02 0.802E+01 0.111E+04 0.213E+02 -.161E+02 -.275E+02 0.348E-02 -.139E-02 0.363E-02 0.172E+01 0.187E+01 -.787E+03 0.149E+02 0.585E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 0.165E-01 0.358E-02 0.899E-02 -.316E+02 0.896E+01 -.108E+04 0.531E+02 0.922E+01 0.110E+04 -.215E+02 -.182E+02 -.268E+02 -.235E-02 0.110E-01 0.545E-02 0.172E+01 0.187E+01 -.787E+03 0.149E+02 0.585E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 0.165E-01 0.358E-02 0.899E-02 -.316E+02 0.896E+01 -.108E+04 0.531E+02 0.922E+01 0.110E+04 -.215E+02 -.182E+02 -.268E+02 -.235E-02 0.110E-01 0.545E-02 -.302E+02 -.352E+02 -.110E+04 0.553E+02 0.419E+02 0.107E+04 -.251E+02 -.666E+01 0.334E+02 0.923E-02 -.214E-03 -.468E-03 0.541E+01 -.100E+02 -.396E+03 -.414E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 -.398E-02 -.110E-01 0.448E-02 -.302E+02 -.352E+02 -.110E+04 0.553E+02 0.419E+02 0.107E+04 -.251E+02 -.666E+01 0.334E+02 0.923E-02 -.214E-03 -.468E-03 0.541E+01 -.100E+02 -.396E+03 -.414E+01 0.249E+02 0.421E+03 -.127E+01 -.148E+02 -.248E+02 -.398E-02 -.110E-01 0.448E-02 0.946E+01 -.533E+02 -.243E+02 -.111E+02 0.597E+02 0.294E+02 0.170E+01 -.640E+01 -.506E+01 -.458E-03 0.844E-03 -.858E-03 0.111E+01 0.118E+02 0.173E+03 0.635E+00 -.147E+02 -.178E+03 -.175E+01 0.288E+01 0.453E+01 -.333E-03 -.694E-03 -.120E-02 0.946E+01 -.533E+02 -.243E+02 -.111E+02 0.597E+02 0.294E+02 0.170E+01 -.640E+01 -.506E+01 -.458E-03 0.844E-03 -.858E-03 0.111E+01 0.118E+02 0.173E+03 0.635E+00 -.147E+02 -.178E+03 -.175E+01 0.288E+01 0.453E+01 -.333E-03 -.694E-03 -.120E-02 -.496E+02 0.319E+02 -.475E+01 0.557E+02 -.363E+02 0.803E+01 -.616E+01 0.448E+01 -.327E+01 0.753E-04 0.325E-03 -.102E-02 0.413E+02 -.236E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.544E+01 -.504E+01 0.222E+01 -.137E-03 -.453E-03 -.487E-05 -.496E+02 0.319E+02 -.475E+01 0.557E+02 -.363E+02 0.803E+01 -.616E+01 0.448E+01 -.327E+01 0.753E-04 0.325E-03 -.102E-02 0.413E+02 -.236E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.544E+01 -.504E+01 0.222E+01 -.137E-03 -.453E-03 -.487E-05 0.566E+02 0.519E+02 0.511E+02 -.628E+02 -.571E+02 -.534E+02 0.619E+01 0.514E+01 0.227E+01 -.755E-03 0.413E-03 -.139E-02 -.347E+02 -.245E+02 0.113E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.271E+00 -.650E-04 0.430E-03 -.114E-02 0.566E+02 0.519E+02 0.511E+02 -.628E+02 -.571E+02 -.534E+02 0.619E+01 0.514E+01 0.227E+01 -.755E-03 0.413E-03 -.139E-02 -.347E+02 -.245E+02 0.113E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.271E+00 -.650E-04 0.430E-03 -.114E-02 0.248E+02 -.569E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.290E+01 -.722E+01 0.835E+00 0.306E-03 0.331E-04 -.839E-03 -.847E+01 0.218E+02 0.190E+03 0.906E+01 -.272E+02 -.195E+03 -.563E+00 0.543E+01 0.477E+01 -.413E-03 0.441E-04 -.941E-03 0.248E+02 -.569E+02 0.247E+02 -.278E+02 0.641E+02 -.255E+02 0.290E+01 -.722E+01 0.835E+00 0.306E-03 0.331E-04 -.839E-03 -.847E+01 0.218E+02 0.190E+03 0.906E+01 -.272E+02 -.195E+03 -.563E+00 0.543E+01 0.477E+01 -.413E-03 0.441E-04 -.941E-03 -.671E+02 -.213E+02 0.763E+02 0.742E+02 0.230E+02 -.796E+02 -.710E+01 -.170E+01 0.329E+01 0.190E-03 -.721E-03 -.118E-02 0.132E+01 -.251E+01 0.163E+03 -.472E+01 0.305E+01 -.167E+03 0.342E+01 -.544E+00 0.472E+01 0.268E-03 0.302E-03 -.769E-03 -.671E+02 -.213E+02 0.763E+02 0.742E+02 0.230E+02 -.796E+02 -.710E+01 -.170E+01 0.329E+01 0.190E-03 -.721E-03 -.118E-02 0.132E+01 -.251E+01 0.163E+03 -.472E+01 0.305E+01 -.167E+03 0.342E+01 -.544E+00 0.472E+01 0.268E-03 0.302E-03 -.769E-03 0.298E+02 0.261E+02 0.822E+02 -.320E+02 -.299E+02 -.860E+02 0.217E+01 0.380E+01 0.382E+01 0.474E-03 -.145E-03 -.104E-02 -.595E+02 -.333E+02 0.114E+03 0.663E+02 0.372E+02 -.116E+03 -.684E+01 -.394E+01 0.160E+01 0.493E-04 0.650E-03 -.104E-02 0.298E+02 0.261E+02 0.822E+02 -.320E+02 -.299E+02 -.860E+02 0.217E+01 0.380E+01 0.382E+01 0.474E-03 -.145E-03 -.104E-02 -.595E+02 -.333E+02 0.114E+03 0.663E+02 0.372E+02 -.116E+03 -.684E+01 -.394E+01 0.160E+01 0.493E-04 0.650E-03 -.104E-02 0.327E+01 -.218E+02 -.400E+02 -.446E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.570E+01 0.411E-03 0.647E-03 0.583E-03 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.697E+02 0.147E+03 0.224E+00 0.718E+01 0.244E+01 0.519E-03 -.815E-04 0.551E-03 0.327E+01 -.218E+02 -.400E+02 -.446E+01 0.261E+02 0.342E+02 0.119E+01 -.433E+01 0.570E+01 0.411E-03 0.647E-03 0.583E-03 0.149E+02 0.625E+02 -.149E+03 -.151E+02 -.697E+02 0.147E+03 0.224E+00 0.718E+01 0.244E+01 0.519E-03 -.815E-04 0.551E-03 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.393E+01 0.141E+01 0.391E-03 0.102E-02 0.191E-03 -.523E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.637E+01 -.251E+01 0.311E+01 0.205E-03 -.565E-03 0.102E-02 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.393E+01 0.141E+01 0.391E-03 0.102E-02 0.191E-03 -.523E+02 -.206E+02 -.149E+03 0.586E+02 0.231E+02 0.146E+03 -.637E+01 -.251E+01 0.311E+01 0.205E-03 -.565E-03 0.102E-02 0.475E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 0.506E-03 -.489E-03 0.626E-03 0.516E+02 -.166E+02 -.144E+03 -.580E+02 0.189E+02 0.141E+03 0.645E+01 -.228E+01 0.332E+01 0.358E-03 -.477E-04 0.833E-03 0.475E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.598E+01 0.396E+01 0.158E+01 0.506E-03 -.489E-03 0.626E-03 0.516E+02 -.166E+02 -.144E+03 -.580E+02 0.189E+02 0.141E+03 0.645E+01 -.228E+01 0.332E+01 0.358E-03 -.477E-04 0.833E-03 -.358E+01 -.136E+02 -.495E+02 0.466E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.738E-03 0.112E-03 0.637E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.132E+00 0.754E+01 0.195E+01 -.174E-03 0.346E-04 0.399E-03 -.358E+01 -.136E+02 -.495E+02 0.466E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.738E-03 0.112E-03 0.637E-03 -.133E+02 0.665E+02 -.155E+03 0.134E+02 -.740E+02 0.153E+03 -.132E+00 0.754E+01 0.195E+01 -.174E-03 0.346E-04 0.399E-03 0.634E+02 -.505E+02 -.211E+03 -.698E+02 0.555E+02 0.213E+03 0.642E+01 -.501E+01 -.224E+01 0.189E-03 -.371E-04 0.387E-03 0.381E+02 0.104E+02 -.462E+01 -.447E+02 -.120E+02 0.599E+00 0.664E+01 0.159E+01 0.398E+01 -.313E-03 -.639E-03 0.427E-03 0.634E+02 -.505E+02 -.211E+03 -.698E+02 0.555E+02 0.213E+03 0.642E+01 -.501E+01 -.224E+01 0.189E-03 -.371E-04 0.387E-03 0.381E+02 0.104E+02 -.462E+01 -.447E+02 -.120E+02 0.599E+00 0.664E+01 0.159E+01 0.398E+01 -.313E-03 -.639E-03 0.427E-03 -.151E+02 0.526E+02 -.245E+03 0.166E+02 -.583E+02 0.251E+03 -.152E+01 0.570E+01 -.605E+01 0.739E-03 0.322E-04 0.220E-03 -.330E+02 0.216E+02 -.560E+01 0.394E+02 -.242E+02 0.166E+01 -.633E+01 0.264E+01 0.392E+01 -.305E-03 -.809E-03 0.296E-03 -.151E+02 0.526E+02 -.245E+03 0.166E+02 -.583E+02 0.251E+03 -.152E+01 0.570E+01 -.605E+01 0.739E-03 0.322E-04 0.220E-03 -.330E+02 0.216E+02 -.560E+01 0.394E+02 -.242E+02 0.166E+01 -.633E+01 0.264E+01 0.392E+01 -.305E-03 -.809E-03 0.296E-03 ----------------------------------------------------------------------------------------------- -.363E+01 0.392E+02 0.150E+03 -.199E-12 -.735E-12 0.311E-11 0.361E+01 -.393E+02 -.150E+03 0.231E-01 0.695E-01 -.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25299 -0.10886 15.13065 0.017395 -0.007003 -0.013332 3.35225 4.84143 15.13065 0.017395 -0.007003 -0.013332 6.96989 9.13003 21.22773 -0.008716 -0.003769 0.000237 3.36465 4.17974 21.22773 -0.008716 -0.003769 0.000237 3.26126 8.20077 19.00787 0.006277 -0.019490 -0.013761 3.79675 1.50710 12.62276 -0.007290 -0.022749 0.018527 6.86650 3.25047 19.00787 0.006277 -0.019490 -0.013761 0.19152 6.45740 12.62276 -0.007290 -0.022749 0.018527 0.89907 2.46157 18.77957 -0.001726 -0.007353 0.005370 6.29500 7.38278 12.29937 0.023847 0.002005 0.005589 4.50431 7.41186 18.77957 -0.001726 -0.007353 0.005370 2.68976 2.43249 12.29937 0.023847 0.002005 0.005589 3.35705 8.75386 20.47597 -0.007997 0.000720 0.016864 3.89061 0.34537 11.77402 0.002153 -0.005319 -0.021116 6.96228 3.80356 20.47597 -0.007997 0.000720 0.016864 0.28537 5.29566 11.77402 0.002153 -0.005319 -0.021116 3.11892 9.34269 18.13306 -0.011306 -0.012923 0.008203 3.55409 0.99090 14.09517 0.004594 0.024028 0.000564 6.72416 4.39240 18.13306 -0.011306 -0.012923 0.008203 -0.05114 5.94119 14.09517 0.004594 0.024028 0.000564 2.09912 7.28098 18.96647 0.016753 0.012864 0.009953 5.09249 2.28423 12.69478 -0.004271 0.008043 -0.002661 5.70435 2.33068 18.96647 0.016753 0.012864 0.009953 1.48725 7.23453 12.69478 -0.004271 0.008043 -0.002661 1.10761 0.60773 16.56859 -0.001363 0.002113 0.005084 5.41145 8.78589 14.20519 0.012277 0.002682 0.012002 4.71285 5.55803 16.56859 -0.001363 0.002113 0.005084 1.80621 3.83560 14.20519 0.012277 0.002682 0.012002 1.84173 5.21491 16.62894 -0.005004 -0.006188 -0.001027 4.87251 4.59436 13.88802 0.007046 0.013491 0.009181 5.44696 0.26461 16.62894 -0.005004 -0.006188 -0.001027 1.26728 9.54466 13.88802 0.007046 0.013491 0.009181 0.51712 7.71302 15.87218 -0.008325 -0.005939 0.008246 6.70540 1.89691 14.61895 -0.002354 0.000170 -0.007313 4.12235 2.76272 15.87218 -0.008325 -0.005939 0.008246 3.10017 6.84720 14.61895 -0.002354 0.000170 -0.007313 1.29248 0.58116 20.65381 -0.015864 -0.023942 -0.010999 1.27603 7.88573 22.00825 0.012388 -0.008800 -0.002648 4.89771 5.53145 20.65381 -0.015864 -0.023942 -0.010999 4.88126 2.93543 22.00825 0.012388 -0.008800 -0.002648 1.80046 5.50952 20.78656 -0.012859 -0.003057 -0.008820 1.85566 2.91182 21.98029 -0.001612 -0.003972 0.003341 5.40569 0.55922 20.78656 -0.012859 -0.003057 -0.008820 5.46089 7.86212 21.98029 -0.001612 -0.003972 0.003341 3.46191 5.10289 23.15815 0.000924 0.009089 0.005810 3.31752 3.35109 19.41138 -0.001483 0.017242 -0.000309 7.06715 0.15259 23.15815 0.000924 0.009089 0.005810 6.92275 8.30139 19.41138 -0.001483 0.017242 -0.000309 0.92246 1.34554 17.17645 0.005475 -0.007031 -0.004159 5.73985 8.25302 13.36875 0.002995 0.000373 -0.001874 4.52769 6.29584 17.17645 0.005475 -0.007031 -0.004159 2.13461 3.30272 13.36875 0.002995 0.000373 -0.001874 1.83069 0.09199 16.97373 0.008111 0.000254 -0.003736 4.72033 9.43398 13.91059 -0.008934 0.016149 -0.001588 5.43593 5.04229 16.97373 0.008111 0.000254 -0.003736 1.11509 4.48368 13.91059 -0.008934 0.016149 -0.001588 1.10925 4.63020 16.36051 0.004954 -0.007655 -0.014038 5.72203 5.12565 13.91780 -0.000422 -0.017176 -0.008405 4.71448 9.58050 16.36051 0.004954 -0.007655 -0.014038 2.11680 0.17536 13.91780 -0.000422 -0.017176 -0.008405 1.45754 6.12103 16.51325 0.007752 -0.009717 0.006680 4.96469 3.83662 13.23734 0.014510 0.008957 0.008014 5.06278 1.17073 16.51325 0.007752 -0.009717 0.006680 1.35946 8.78691 13.23734 0.014510 0.008957 0.008014 1.39088 7.91719 15.46348 0.016014 -0.007776 0.004448 6.09989 2.00467 13.78099 0.004235 -0.002470 0.017153 4.99612 2.96689 15.46348 0.016014 -0.007776 0.004448 2.49466 6.95497 13.78099 0.004235 -0.002470 0.017153 0.15745 7.03113 15.16790 -0.004681 -0.002066 -0.000289 0.32738 2.37809 14.41225 -0.001704 -0.000797 0.003083 3.76268 2.08083 15.16790 -0.004681 -0.002066 -0.000289 3.93262 7.32839 14.41225 -0.001704 -0.000797 0.003083 1.13546 1.17706 19.85986 -0.006845 0.004154 -0.006124 1.25516 6.94730 21.67641 -0.009765 0.015433 -0.001029 4.74069 6.12736 19.85986 -0.006845 0.004154 -0.006124 4.86040 1.99700 21.67641 -0.009765 0.015433 -0.001029 2.11688 0.05727 20.45355 -0.007909 0.008153 0.007825 2.11855 8.20910 21.58358 0.006165 -0.004063 -0.011553 5.72211 5.00756 20.45355 -0.007909 0.008153 0.007825 5.72379 3.25880 21.58358 0.006165 -0.004063 -0.011553 0.98908 4.96975 20.56112 -0.006834 -0.003648 -0.007349 1.01466 3.20121 21.53521 -0.006016 0.016752 0.016622 4.59432 0.01945 20.56112 -0.006834 -0.003648 -0.007349 4.61990 8.15151 21.53521 -0.006016 0.016752 0.016622 1.96761 6.11106 19.97621 -0.008842 -0.003993 -0.006381 1.86897 1.95637 21.71918 -0.006239 0.016427 -0.016585 5.57285 1.16076 19.97621 -0.008842 -0.003993 -0.006381 5.47420 6.90666 21.71918 -0.006239 0.016427 -0.016585 2.71684 5.66158 23.43752 -0.000192 0.013771 0.004996 2.49244 3.14467 18.91102 -0.005751 0.001251 -0.004642 6.32207 0.71129 23.43752 -0.000192 0.013771 0.004996 6.09767 8.09497 18.91102 -0.005751 0.001251 -0.004642 0.00740 -0.49460 23.86856 -0.015345 0.000460 -0.006276 0.49892 7.96673 18.91752 0.005785 0.002317 -0.001775 3.61263 4.45569 23.86856 -0.015345 0.000460 -0.006276 4.10416 3.01644 18.91752 0.005785 0.002317 -0.001775 ----------------------------------------------------------------------------------- total drift: -0.000038 -0.005671 -0.000828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7641640497 eV energy without entropy= -504.7641640159 energy(sigma->0) = -504.76416403 d Force = 0.5491549E-03[ 0.447E-03, 0.651E-03] d Energy = 0.5615833E-03-0.124E-04 d Force = 0.1892412E+00[ 0.189E+00, 0.189E+00] d Ewald = 0.1892412E+00-0.286E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000562 1 .order -0.000549 -0.000651 -0.000447 (g-gl).g = 0.230E-02 g.g = 0.238E-02 gl.gl = 0.389E-02 g(Force) = 0.238E-02 g(Stress)= 0.000E+00 ortho = 0.139E-03 gamma = 0.59153 trial = 0.26471 opt step = 0.84610 (harmonic = 0.84610) maximal distance =0.00333704 next E = -504.764643 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3252420E-04 (-0.2955920E-01) number of electron 320.0000004 magnetization augmentation part 24.2924983 magnetization free energy = -0.499452372479E+03 energy without entropy= -0.499452372439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5283736E-03 (-0.6150145E-03) number of electron 320.0000004 magnetization augmentation part 24.2931461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.499452900853E+03 energy without entropy= -0.499452900822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4527701E-04 (-0.1295719E-04) number of electron 320.0000004 magnetization augmentation part 24.2927772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 1.0548 1.9380 free energy = -0.499452855576E+03 energy without entropy= -0.499452855547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7562954E-05 (-0.9473496E-05) number of electron 320.0000004 magnetization augmentation part 24.2927772 magnetization free energy = -0.499452848013E+03 energy without entropy= -0.499452847988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6266 2 -41.6266 3 -44.6125 4 -44.6125 5-100.0803 6 -96.0036 7-100.0803 8 -96.0036 9 -79.8522 10 -75.6700 11 -79.8522 12 -75.6700 13 -80.1772 14 -75.2703 15 -80.1772 16 -75.2703 17 -79.4145 18 -76.1370 19 -79.4145 20 -76.1370 21 -79.7597 22 -75.9120 23 -79.7597 24 -75.9120 25 -78.5398 26 -77.0684 27 -78.5398 28 -77.0684 29 -78.3744 30 -76.6443 31 -78.3744 32 -76.6443 33 -77.5198 34 -77.2480 35 -77.5198 36 -77.2480 37 -80.7527 38 -80.7742 39 -80.7527 40 -80.7742 41 -80.7209 42 -80.5566 43 -80.7209 44 -80.5566 45 -81.6695 46 -79.8963 47 -81.6695 48 -79.8963 49 -42.4778 50 -39.3831 51 -42.4778 52 -39.3831 53 -42.3254 54 -40.4914 55 -42.3254 56 -40.4914 57 -42.2922 58 -39.8184 59 -42.2922 60 -39.8184 61 -41.7650 62 -39.7435 63 -41.7650 64 -39.7435 65 -41.3346 66 -39.6916 67 -41.3346 68 -39.6916 69 -39.9774 70 -40.9576 71 -39.9774 72 -40.9576 73 -43.7781 74 -44.1984 75 -43.7781 76 -44.1984 77 -44.1045 78 -44.1896 79 -44.1045 80 -44.1896 81 -44.0426 82 -44.0721 83 -44.0426 84 -44.0721 85 -43.4448 86 -44.0625 87 -43.4448 88 -44.0625 89 -45.5357 90 -43.2762 91 -45.5357 92 -43.2762 93 -45.4861 94 -43.2437 95 -45.4861 96 -43.2437 E-fermi : -1.7148 XC(G=0): -4.2385 alpha+bet : -3.1374 Fermi energy: -1.7147860260 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5263 2.00000 2 -28.5086 2.00000 3 -26.3753 2.00000 4 -26.3659 2.00000 5 -25.7368 2.00000 6 -25.6474 2.00000 7 -25.5260 2.00000 8 -25.4503 2.00000 9 -25.4239 2.00000 10 -25.2003 2.00000 11 -25.0699 2.00000 12 -25.0259 2.00000 13 -24.6239 2.00000 14 -24.6154 2.00000 15 -24.4037 2.00000 16 -24.3906 2.00000 17 -24.3813 2.00000 18 -24.3711 2.00000 19 -24.3199 2.00000 20 -24.3099 2.00000 21 -24.1429 2.00000 22 -24.0399 2.00000 23 -23.3007 2.00000 24 -23.2777 2.00000 25 -23.1070 2.00000 26 -23.1055 2.00000 27 -22.1339 2.00000 28 -22.1331 2.00000 29 -21.7933 2.00000 30 -21.7847 2.00000 31 -21.6046 2.00000 32 -21.5235 2.00000 33 -21.2932 2.00000 34 -21.1799 2.00000 35 -20.3471 2.00000 36 -20.2854 2.00000 37 -20.2598 2.00000 38 -20.2287 2.00000 39 -20.0630 2.00000 40 -19.9894 2.00000 41 -14.8399 2.00000 42 -14.4448 2.00000 43 -14.2366 2.00000 44 -14.2136 2.00000 45 -13.8604 2.00000 46 -13.7344 2.00000 47 -13.4739 2.00000 48 -13.1417 2.00000 49 -12.9836 2.00000 50 -12.8686 2.00000 51 -12.8539 2.00000 52 -12.8117 2.00000 53 -12.6055 2.00000 54 -12.5823 2.00000 55 -12.0765 2.00000 56 -11.8461 2.00000 57 -11.7673 2.00000 58 -11.6198 2.00000 59 -11.5654 2.00000 60 -11.3481 2.00000 61 -11.3173 2.00000 62 -11.2249 2.00000 63 -10.9943 2.00000 64 -10.8035 2.00000 65 -10.8025 2.00000 66 -10.7428 2.00000 67 -10.6715 2.00000 68 -10.6692 2.00000 69 -10.5926 2.00000 70 -10.4703 2.00000 71 -10.4248 2.00000 72 -10.2315 2.00000 73 -10.1674 2.00000 74 -10.0558 2.00000 75 -10.0280 2.00000 76 -10.0199 2.00000 77 -9.9468 2.00000 78 -9.7629 2.00000 79 -9.7554 2.00000 80 -9.7538 2.00000 81 -9.7217 2.00000 82 -9.6047 2.00000 83 -9.5981 2.00000 84 -9.4651 2.00000 85 -9.1569 2.00000 86 -8.8788 2.00000 87 -8.7023 2.00000 88 -8.6985 2.00000 89 -8.5144 2.00000 90 -8.4924 2.00000 91 -8.4843 2.00000 92 -8.3645 2.00000 93 -8.3513 2.00000 94 -8.3313 2.00000 95 -8.2070 2.00000 96 -8.1321 2.00000 97 -8.0917 2.00000 98 -8.0423 2.00000 99 -7.9762 2.00000 100 -7.9730 2.00000 101 -7.9138 2.00000 102 -7.9106 2.00000 103 -7.8897 2.00000 104 -7.8400 2.00000 105 -7.8245 2.00000 106 -7.7787 2.00000 107 -7.7557 2.00000 108 -7.7365 2.00000 109 -7.7222 2.00000 110 -7.5247 2.00000 111 -7.4914 2.00000 112 -7.4480 2.00000 113 -7.4462 2.00000 114 -7.2933 2.00000 115 -7.1084 2.00000 116 -6.9178 2.00000 117 -6.7920 2.00000 118 -6.7535 2.00000 119 -6.7426 2.00000 120 -6.7081 2.00000 121 -6.6892 2.00000 122 -6.6810 2.00000 123 -6.4624 2.00000 124 -6.4497 2.00000 125 -6.3305 2.00000 126 -6.3093 2.00000 127 -6.2284 2.00000 128 -6.2280 2.00000 129 -6.1793 2.00000 130 -6.0313 2.00000 131 -6.0236 2.00000 132 -5.9748 2.00000 133 -5.3711 2.00000 134 -5.2943 2.00000 135 -5.2835 2.00000 136 -5.1897 2.00000 137 -4.9958 2.00000 138 -4.9324 2.00000 139 -4.8102 2.00000 140 -4.7294 2.00000 141 -4.4726 2.00000 142 -4.4626 2.00000 143 -4.3929 2.00000 144 -4.2508 2.00000 145 -4.2418 2.00000 146 -4.1198 2.00000 147 -3.9034 2.00000 148 -3.8766 2.00000 149 -3.7849 2.00000 150 -3.7696 2.00000 151 -3.6740 2.00000 152 -3.6488 2.00000 153 -3.5530 2.00000 154 -3.4096 2.00000 155 -2.4324 2.00000 156 -2.3734 2.00000 157 -2.2184 2.00000 158 -2.1170 2.00000 159 -1.9240 2.00000 160 -1.8983 2.00000 161 -1.5354 0.00000 162 -0.3357 0.00000 163 -0.0197 0.00000 164 0.3403 0.00000 165 1.0415 0.00000 166 1.2306 0.00000 167 1.4706 0.00000 168 1.8338 0.00000 169 1.9253 0.00000 170 1.9685 0.00000 171 1.9838 0.00000 172 2.2043 0.00000 173 2.4458 0.00000 174 2.5088 0.00000 175 2.6871 0.00000 176 2.7583 0.00000 177 2.8353 0.00000 178 2.9558 0.00000 179 2.9642 0.00000 180 2.9909 0.00000 181 2.9974 0.00000 182 3.1568 0.00000 183 3.1724 0.00000 184 3.2572 0.00000 185 3.3263 0.00000 186 3.4967 0.00000 187 3.5703 0.00000 188 3.7402 0.00000 189 3.7450 0.00000 190 3.7617 0.00000 191 3.8083 0.00000 192 3.9320 0.00000 193 4.1192 0.00000 194 4.1276 0.00000 195 4.1578 0.00000 196 4.2157 0.00000 197 4.3024 0.00000 198 4.4616 0.00000 199 4.5071 0.00000 200 4.6146 0.00000 201 4.7067 0.00000 202 4.8973 0.00000 203 4.9503 0.00000 204 5.0164 0.00000 205 5.1862 0.00000 206 5.2228 0.00000 207 5.2708 0.00000 208 5.2958 0.00000 209 5.3315 0.00000 210 5.3450 0.00000 211 5.4601 0.00000 212 5.4830 0.00000 213 5.5572 0.00000 214 5.5920 0.00000 215 5.6468 0.00000 216 5.6646 0.00000 217 5.7163 0.00000 218 5.7881 0.00000 219 5.7884 0.00000 220 5.8827 0.00000 221 5.8914 0.00000 222 5.9474 0.00000 223 5.9727 0.00000 224 6.0634 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5197 2.00000 2 -28.5108 2.00000 3 -26.3726 2.00000 4 -26.3678 2.00000 5 -25.7187 2.00000 6 -25.6753 2.00000 7 -25.5053 2.00000 8 -25.4687 2.00000 9 -25.3787 2.00000 10 -25.2670 2.00000 11 -25.0638 2.00000 12 -25.0427 2.00000 13 -24.6814 2.00000 14 -24.6683 2.00000 15 -24.4341 2.00000 16 -24.4207 2.00000 17 -24.3972 2.00000 18 -24.3860 2.00000 19 -24.2100 2.00000 20 -24.1767 2.00000 21 -24.1215 2.00000 22 -24.0433 2.00000 23 -23.2960 2.00000 24 -23.2843 2.00000 25 -23.1069 2.00000 26 -23.1061 2.00000 27 -22.1305 2.00000 28 -22.1297 2.00000 29 -21.8242 2.00000 30 -21.8235 2.00000 31 -21.5578 2.00000 32 -21.5172 2.00000 33 -21.2556 2.00000 34 -21.2022 2.00000 35 -20.3296 2.00000 36 -20.2941 2.00000 37 -20.2627 2.00000 38 -20.2518 2.00000 39 -20.0392 2.00000 40 -20.0025 2.00000 41 -14.8189 2.00000 42 -14.6448 2.00000 43 -14.2316 2.00000 44 -14.2195 2.00000 45 -13.8673 2.00000 46 -13.7874 2.00000 47 -13.3298 2.00000 48 -13.2879 2.00000 49 -13.0980 2.00000 50 -13.0234 2.00000 51 -12.7949 2.00000 52 -12.7622 2.00000 53 -12.5835 2.00000 54 -12.5194 2.00000 55 -11.9828 2.00000 56 -11.9214 2.00000 57 -11.5882 2.00000 58 -11.5134 2.00000 59 -11.4805 2.00000 60 -11.2884 2.00000 61 -11.2591 2.00000 62 -11.2251 2.00000 63 -10.9559 2.00000 64 -10.8345 2.00000 65 -10.8047 2.00000 66 -10.7511 2.00000 67 -10.7044 2.00000 68 -10.6369 2.00000 69 -10.5886 2.00000 70 -10.4964 2.00000 71 -10.3006 2.00000 72 -10.2243 2.00000 73 -10.1156 2.00000 74 -10.0735 2.00000 75 -10.0416 2.00000 76 -9.9814 2.00000 77 -9.9617 2.00000 78 -9.9374 2.00000 79 -9.7563 2.00000 80 -9.7402 2.00000 81 -9.6914 2.00000 82 -9.5867 2.00000 83 -9.5429 2.00000 84 -9.4416 2.00000 85 -9.1034 2.00000 86 -8.8730 2.00000 87 -8.8018 2.00000 88 -8.7158 2.00000 89 -8.5714 2.00000 90 -8.5444 2.00000 91 -8.4042 2.00000 92 -8.3768 2.00000 93 -8.3221 2.00000 94 -8.2816 2.00000 95 -8.2067 2.00000 96 -8.1208 2.00000 97 -8.0745 2.00000 98 -8.0737 2.00000 99 -8.0398 2.00000 100 -8.0372 2.00000 101 -8.0157 2.00000 102 -7.9783 2.00000 103 -7.9361 2.00000 104 -7.8316 2.00000 105 -7.8089 2.00000 106 -7.7576 2.00000 107 -7.7164 2.00000 108 -7.7096 2.00000 109 -7.6610 2.00000 110 -7.5027 2.00000 111 -7.4880 2.00000 112 -7.4739 2.00000 113 -7.4321 2.00000 114 -7.4280 2.00000 115 -7.0533 2.00000 116 -7.0122 2.00000 117 -6.8144 2.00000 118 -6.7976 2.00000 119 -6.7272 2.00000 120 -6.7108 2.00000 121 -6.6565 2.00000 122 -6.6045 2.00000 123 -6.4032 2.00000 124 -6.3794 2.00000 125 -6.3319 2.00000 126 -6.3285 2.00000 127 -6.2695 2.00000 128 -6.2033 2.00000 129 -6.1798 2.00000 130 -6.1487 2.00000 131 -6.0912 2.00000 132 -6.0649 2.00000 133 -5.3601 2.00000 134 -5.3223 2.00000 135 -5.2864 2.00000 136 -5.2027 2.00000 137 -4.9733 2.00000 138 -4.9350 2.00000 139 -4.7950 2.00000 140 -4.7603 2.00000 141 -4.4751 2.00000 142 -4.4638 2.00000 143 -4.3382 2.00000 144 -4.2826 2.00000 145 -4.2463 2.00000 146 -4.1970 2.00000 147 -3.9180 2.00000 148 -3.9108 2.00000 149 -3.7551 2.00000 150 -3.7436 2.00000 151 -3.6726 2.00000 152 -3.6706 2.00000 153 -3.5062 2.00000 154 -3.4353 2.00000 155 -2.4033 2.00000 156 -2.3756 2.00000 157 -2.1894 2.00000 158 -2.1393 2.00000 159 -1.9248 2.00000 160 -1.9127 2.00000 161 -1.1873 0.00000 162 -0.4712 0.00000 163 0.3236 0.00000 164 0.3771 0.00000 165 0.7643 0.00000 166 1.1184 0.00000 167 1.5289 0.00000 168 1.5794 0.00000 169 1.7544 0.00000 170 1.8541 0.00000 171 2.1695 0.00000 172 2.3407 0.00000 173 2.4445 0.00000 174 2.4747 0.00000 175 2.5891 0.00000 176 2.7170 0.00000 177 2.7567 0.00000 178 2.9099 0.00000 179 3.0459 0.00000 180 3.0854 0.00000 181 3.1430 0.00000 182 3.1553 0.00000 183 3.2761 0.00000 184 3.3541 0.00000 185 3.3696 0.00000 186 3.4834 0.00000 187 3.5188 0.00000 188 3.7063 0.00000 189 3.7441 0.00000 190 3.8409 0.00000 191 3.8893 0.00000 192 4.0535 0.00000 193 4.1543 0.00000 194 4.2095 0.00000 195 4.2589 0.00000 196 4.3709 0.00000 197 4.4860 0.00000 198 4.5218 0.00000 199 4.6058 0.00000 200 4.6381 0.00000 201 4.7959 0.00000 202 4.8060 0.00000 203 4.8831 0.00000 204 4.9628 0.00000 205 4.9873 0.00000 206 5.1135 0.00000 207 5.1568 0.00000 208 5.1934 0.00000 209 5.3085 0.00000 210 5.4174 0.00000 211 5.4207 0.00000 212 5.5124 0.00000 213 5.5200 0.00000 214 5.5326 0.00000 215 5.6442 0.00000 216 5.6565 0.00000 217 5.7490 0.00000 218 5.7833 0.00000 219 5.8055 0.00000 220 5.8418 0.00000 221 5.9188 0.00000 222 5.9271 0.00000 223 6.0123 0.00000 224 6.0236 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5175 2.00000 2 -28.5175 2.00000 3 -26.3705 2.00000 4 -26.3705 2.00000 5 -25.6864 2.00000 6 -25.6864 2.00000 7 -25.5455 2.00000 8 -25.5455 2.00000 9 -25.2291 2.00000 10 -25.2291 2.00000 11 -25.0845 2.00000 12 -25.0845 2.00000 13 -24.6179 2.00000 14 -24.6179 2.00000 15 -24.3926 2.00000 16 -24.3926 2.00000 17 -24.3805 2.00000 18 -24.3805 2.00000 19 -24.3159 2.00000 20 -24.3159 2.00000 21 -24.0868 2.00000 22 -24.0868 2.00000 23 -23.2896 2.00000 24 -23.2896 2.00000 25 -23.1064 2.00000 26 -23.1064 2.00000 27 -22.1336 2.00000 28 -22.1336 2.00000 29 -21.7906 2.00000 30 -21.7906 2.00000 31 -21.5616 2.00000 32 -21.5616 2.00000 33 -21.2408 2.00000 34 -21.2408 2.00000 35 -20.3127 2.00000 36 -20.3127 2.00000 37 -20.2430 2.00000 38 -20.2430 2.00000 39 -20.0274 2.00000 40 -20.0274 2.00000 41 -14.6943 2.00000 42 -14.6943 2.00000 43 -14.2261 2.00000 44 -14.2261 2.00000 45 -13.6294 2.00000 46 -13.6294 2.00000 47 -13.4320 2.00000 48 -13.4320 2.00000 49 -12.9265 2.00000 50 -12.9265 2.00000 51 -12.8439 2.00000 52 -12.8439 2.00000 53 -12.6317 2.00000 54 -12.6317 2.00000 55 -11.9149 2.00000 56 -11.9149 2.00000 57 -11.6297 2.00000 58 -11.6297 2.00000 59 -11.4824 2.00000 60 -11.4824 2.00000 61 -11.2956 2.00000 62 -11.2956 2.00000 63 -10.8825 2.00000 64 -10.8825 2.00000 65 -10.7605 2.00000 66 -10.7605 2.00000 67 -10.7285 2.00000 68 -10.7285 2.00000 69 -10.5906 2.00000 70 -10.5906 2.00000 71 -10.2908 2.00000 72 -10.2908 2.00000 73 -10.0921 2.00000 74 -10.0921 2.00000 75 -9.9967 2.00000 76 -9.9967 2.00000 77 -9.8456 2.00000 78 -9.8456 2.00000 79 -9.7278 2.00000 80 -9.7278 2.00000 81 -9.6875 2.00000 82 -9.6875 2.00000 83 -9.5602 2.00000 84 -9.5602 2.00000 85 -8.9720 2.00000 86 -8.9720 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5162 2.00000 90 -8.5162 2.00000 91 -8.4503 2.00000 92 -8.4503 2.00000 93 -8.3362 2.00000 94 -8.3362 2.00000 95 -8.1528 2.00000 96 -8.1528 2.00000 97 -8.0602 2.00000 98 -8.0602 2.00000 99 -8.0282 2.00000 100 -8.0282 2.00000 101 -7.9400 2.00000 102 -7.9400 2.00000 103 -7.8536 2.00000 104 -7.8536 2.00000 105 -7.7611 2.00000 106 -7.7611 2.00000 107 -7.7314 2.00000 108 -7.7314 2.00000 109 -7.5396 2.00000 110 -7.5396 2.00000 111 -7.4793 2.00000 112 -7.4793 2.00000 113 -7.4219 2.00000 114 -7.4219 2.00000 115 -7.0607 2.00000 116 -7.0607 2.00000 117 -6.8518 2.00000 118 -6.8518 2.00000 119 -6.7113 2.00000 120 -6.7113 2.00000 121 -6.6546 2.00000 122 -6.6546 2.00000 123 -6.4130 2.00000 124 -6.4130 2.00000 125 -6.3036 2.00000 126 -6.3036 2.00000 127 -6.2069 2.00000 128 -6.2069 2.00000 129 -6.1311 2.00000 130 -6.1311 2.00000 131 -6.0100 2.00000 132 -6.0100 2.00000 133 -5.3038 2.00000 134 -5.3038 2.00000 135 -5.2322 2.00000 136 -5.2322 2.00000 137 -4.9793 2.00000 138 -4.9793 2.00000 139 -4.7659 2.00000 140 -4.7659 2.00000 141 -4.4547 2.00000 142 -4.4547 2.00000 143 -4.2960 2.00000 144 -4.2960 2.00000 145 -4.2292 2.00000 146 -4.2292 2.00000 147 -3.9079 2.00000 148 -3.9079 2.00000 149 -3.7464 2.00000 150 -3.7464 2.00000 151 -3.6898 2.00000 152 -3.6898 2.00000 153 -3.4737 2.00000 154 -3.4737 2.00000 155 -2.3944 2.00000 156 -2.3944 2.00000 157 -2.1672 2.00000 158 -2.1672 2.00000 159 -1.9172 2.00000 160 -1.9172 2.00000 161 -1.1169 0.00000 162 -1.1169 0.00000 163 0.3955 0.00000 164 0.3955 0.00000 165 1.2140 0.00000 166 1.2140 0.00000 167 1.5663 0.00000 168 1.5663 0.00000 169 1.8670 0.00000 170 1.8670 0.00000 171 2.1282 0.00000 172 2.1282 0.00000 173 2.4437 0.00000 174 2.4437 0.00000 175 2.6398 0.00000 176 2.6398 0.00000 177 2.8982 0.00000 178 2.8982 0.00000 179 3.0245 0.00000 180 3.0245 0.00000 181 3.1013 0.00000 182 3.1013 0.00000 183 3.2355 0.00000 184 3.2355 0.00000 185 3.3788 0.00000 186 3.3788 0.00000 187 3.5828 0.00000 188 3.5828 0.00000 189 3.7498 0.00000 190 3.7498 0.00000 191 3.9394 0.00000 192 3.9394 0.00000 193 4.2786 0.00000 194 4.2786 0.00000 195 4.4126 0.00000 196 4.4126 0.00000 197 4.4978 0.00000 198 4.4978 0.00000 199 4.5985 0.00000 200 4.5985 0.00000 201 4.7547 0.00000 202 4.7547 0.00000 203 4.9636 0.00000 204 4.9636 0.00000 205 4.9951 0.00000 206 4.9951 0.00000 207 5.1703 0.00000 208 5.1703 0.00000 209 5.1744 0.00000 210 5.1744 0.00000 211 5.4141 0.00000 212 5.4141 0.00000 213 5.5394 0.00000 214 5.5394 0.00000 215 5.6018 0.00000 216 5.6018 0.00000 217 5.6752 0.00000 218 5.6752 0.00000 219 5.8057 0.00000 220 5.8057 0.00000 221 5.9020 0.00000 222 5.9020 0.00000 223 5.9360 0.00000 224 5.9360 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5154 2.00000 2 -28.5150 2.00000 3 -26.3715 2.00000 4 -26.3688 2.00000 5 -25.6820 2.00000 6 -25.6687 2.00000 7 -25.5686 2.00000 8 -25.5589 2.00000 9 -25.2287 2.00000 10 -25.2056 2.00000 11 -25.1099 2.00000 12 -25.0928 2.00000 13 -24.6842 2.00000 14 -24.6829 2.00000 15 -24.4311 2.00000 16 -24.4193 2.00000 17 -24.3920 2.00000 18 -24.3911 2.00000 19 -24.1963 2.00000 20 -24.1960 2.00000 21 -24.0769 2.00000 22 -24.0745 2.00000 23 -23.2969 2.00000 24 -23.2829 2.00000 25 -23.1082 2.00000 26 -23.1056 2.00000 27 -22.1323 2.00000 28 -22.1281 2.00000 29 -21.8336 2.00000 30 -21.8200 2.00000 31 -21.5439 2.00000 32 -21.5169 2.00000 33 -21.2595 2.00000 34 -21.2065 2.00000 35 -20.3314 2.00000 36 -20.2944 2.00000 37 -20.2596 2.00000 38 -20.2529 2.00000 39 -20.0450 2.00000 40 -19.9964 2.00000 41 -14.7763 2.00000 42 -14.7217 2.00000 43 -14.2357 2.00000 44 -14.2167 2.00000 45 -13.7430 2.00000 46 -13.7271 2.00000 47 -13.4256 2.00000 48 -13.3566 2.00000 49 -13.0959 2.00000 50 -13.0545 2.00000 51 -12.8247 2.00000 52 -12.7481 2.00000 53 -12.5696 2.00000 54 -12.5558 2.00000 55 -11.8577 2.00000 56 -11.7740 2.00000 57 -11.6720 2.00000 58 -11.6477 2.00000 59 -11.4429 2.00000 60 -11.3311 2.00000 61 -11.2960 2.00000 62 -11.1324 2.00000 63 -10.9622 2.00000 64 -10.8569 2.00000 65 -10.7863 2.00000 66 -10.7778 2.00000 67 -10.7209 2.00000 68 -10.6525 2.00000 69 -10.6162 2.00000 70 -10.4666 2.00000 71 -10.2422 2.00000 72 -10.2386 2.00000 73 -10.0835 2.00000 74 -10.0816 2.00000 75 -10.0318 2.00000 76 -9.9641 2.00000 77 -9.9537 2.00000 78 -9.9358 2.00000 79 -9.7208 2.00000 80 -9.6892 2.00000 81 -9.6839 2.00000 82 -9.6612 2.00000 83 -9.5406 2.00000 84 -9.5161 2.00000 85 -9.0492 2.00000 86 -8.9971 2.00000 87 -8.7612 2.00000 88 -8.7418 2.00000 89 -8.6144 2.00000 90 -8.5503 2.00000 91 -8.4044 2.00000 92 -8.3880 2.00000 93 -8.3014 2.00000 94 -8.2802 2.00000 95 -8.1731 2.00000 96 -8.1592 2.00000 97 -8.1185 2.00000 98 -8.0928 2.00000 99 -8.0279 2.00000 100 -8.0149 2.00000 101 -7.9752 2.00000 102 -7.9734 2.00000 103 -7.8926 2.00000 104 -7.8481 2.00000 105 -7.7795 2.00000 106 -7.7580 2.00000 107 -7.6708 2.00000 108 -7.6648 2.00000 109 -7.5602 2.00000 110 -7.5520 2.00000 111 -7.5273 2.00000 112 -7.4512 2.00000 113 -7.4312 2.00000 114 -7.3807 2.00000 115 -7.1496 2.00000 116 -7.0150 2.00000 117 -6.9507 2.00000 118 -6.7536 2.00000 119 -6.7308 2.00000 120 -6.6972 2.00000 121 -6.6450 2.00000 122 -6.6363 2.00000 123 -6.4340 2.00000 124 -6.3826 2.00000 125 -6.3527 2.00000 126 -6.2556 2.00000 127 -6.2471 2.00000 128 -6.2178 2.00000 129 -6.1800 2.00000 130 -6.1508 2.00000 131 -6.0776 2.00000 132 -6.0701 2.00000 133 -5.3826 2.00000 134 -5.3023 2.00000 135 -5.2799 2.00000 136 -5.1769 2.00000 137 -4.9873 2.00000 138 -4.9040 2.00000 139 -4.8029 2.00000 140 -4.7989 2.00000 141 -4.5068 2.00000 142 -4.3933 2.00000 143 -4.3543 2.00000 144 -4.3026 2.00000 145 -4.2256 2.00000 146 -4.2031 2.00000 147 -3.9179 2.00000 148 -3.9045 2.00000 149 -3.8020 2.00000 150 -3.7132 2.00000 151 -3.6834 2.00000 152 -3.6818 2.00000 153 -3.4849 2.00000 154 -3.4339 2.00000 155 -2.4123 2.00000 156 -2.3753 2.00000 157 -2.1983 2.00000 158 -2.1254 2.00000 159 -1.9259 2.00000 160 -1.9073 2.00000 161 -0.9245 0.00000 162 -0.7687 0.00000 163 0.1818 0.00000 164 0.3013 0.00000 165 0.8966 0.00000 166 1.0612 0.00000 167 1.5441 0.00000 168 1.6658 0.00000 169 2.0474 0.00000 170 2.0729 0.00000 171 2.0905 0.00000 172 2.2644 0.00000 173 2.4767 0.00000 174 2.5259 0.00000 175 2.6199 0.00000 176 2.6734 0.00000 177 2.8431 0.00000 178 2.8888 0.00000 179 2.9793 0.00000 180 3.1133 0.00000 181 3.1467 0.00000 182 3.1585 0.00000 183 3.2330 0.00000 184 3.2524 0.00000 185 3.3355 0.00000 186 3.3976 0.00000 187 3.6035 0.00000 188 3.6301 0.00000 189 3.6959 0.00000 190 3.7180 0.00000 191 3.8709 0.00000 192 3.9087 0.00000 193 4.1642 0.00000 194 4.1793 0.00000 195 4.3329 0.00000 196 4.3882 0.00000 197 4.4677 0.00000 198 4.4828 0.00000 199 4.6585 0.00000 200 4.6854 0.00000 201 4.8038 0.00000 202 4.8435 0.00000 203 4.8629 0.00000 204 4.9824 0.00000 205 5.0010 0.00000 206 5.0167 0.00000 207 5.0484 0.00000 208 5.2051 0.00000 209 5.2544 0.00000 210 5.3636 0.00000 211 5.4006 0.00000 212 5.4917 0.00000 213 5.5907 0.00000 214 5.5993 0.00000 215 5.6599 0.00000 216 5.6604 0.00000 217 5.6785 0.00000 218 5.7248 0.00000 219 5.7780 0.00000 220 5.8243 0.00000 221 5.8739 0.00000 222 5.8821 0.00000 223 5.9268 0.00000 224 6.0183 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289266 Edisp (eV): -5.31174 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78639.81117 79008.57189-85546.44156 -396.92653 376.39506 321.45304 Hartree 83409.19211 83735.59962-77782.78290 -202.96126 190.43104 186.58780 E(xc) -1470.63421 -1470.13199 -1473.83356 -0.92999 0.95337 0.89181 Local ************************158962.97863 564.15890 -532.63859 -481.31633 n-local -842.90965 -835.60982 -856.93254 -3.15144 0.64986 1.06829 augment 206.95967 208.97377 220.01548 2.26538 -2.19326 -1.64372 Kinetic 6065.53839 6081.59745 6266.76985 37.68852 -32.93823 -28.30974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68810 -6.43577 -5.83571 0.05899 -0.15235 0.01415 ------------------------------------------------------------------------------------- Total 3.32535 1.03532 -3.32366 0.20257 0.50690 -1.25469 in kB 2.87045 0.89369 -2.86899 0.17486 0.43756 -1.08306 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.356E+01 0.213E+01 0.145E+03 -.301E+01 -.157E+01 -.146E+03 -.525E+00 -.592E+00 0.150E+01 -.890E-03 -.276E-03 -.201E-02 0.356E+01 0.213E+01 0.145E+03 -.301E+01 -.157E+01 -.146E+03 -.525E+00 -.592E+00 0.150E+01 -.890E-03 -.276E-03 -.201E-02 -.188E+00 0.356E+00 -.279E+03 -.626E-01 -.984E+00 0.278E+03 0.247E+00 0.636E+00 0.107E+01 0.250E-03 -.551E-03 0.413E-03 -.188E+00 0.356E+00 -.279E+03 -.626E-01 -.984E+00 0.278E+03 0.247E+00 0.636E+00 0.107E+01 0.250E-03 -.551E-03 0.413E-03 -.965E+01 -.734E+01 -.288E+03 0.827E+01 0.882E+01 0.282E+03 0.134E+01 -.148E+01 0.590E+01 0.343E-02 -.558E-03 -.778E-02 0.491E+01 0.294E+01 0.991E+03 -.612E+01 -.583E+01 -.998E+03 0.123E+01 0.283E+01 0.610E+01 0.105E-02 -.167E-02 -.651E-02 -.965E+01 -.734E+01 -.288E+03 0.827E+01 0.882E+01 0.282E+03 0.134E+01 -.148E+01 0.590E+01 0.343E-02 -.558E-03 -.778E-02 0.491E+01 0.294E+01 0.991E+03 -.612E+01 -.583E+01 -.998E+03 0.123E+01 0.283E+01 0.610E+01 0.105E-02 -.167E-02 -.651E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.234E-02 -.806E-03 -.726E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.253E+02 0.187E+02 -.137E-02 0.422E-02 -.118E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.164E+03 -.355E+02 0.221E+02 0.101E+02 0.234E-02 -.806E-03 -.726E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.253E+02 0.187E+02 -.137E-02 0.422E-02 -.118E-02 -.160E+02 -.895E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.197E+01 -.109E+02 -.304E+02 -.185E-05 0.935E-03 -.159E-02 -.164E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.327E+02 0.125E-02 -.104E-01 -.111E-01 -.160E+02 -.895E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.197E+01 -.109E+02 -.304E+02 -.185E-05 0.935E-03 -.159E-02 -.164E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.327E+02 0.125E-02 -.104E-01 -.111E-01 0.890E+01 -.202E+03 0.359E+02 -.116E+02 0.242E+03 -.667E+02 0.270E+01 -.408E+02 0.308E+02 -.804E-04 0.428E-03 -.638E-02 0.599E+02 0.985E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.482E+01 0.132E+02 -.293E+02 -.137E-02 -.109E-02 0.686E-03 0.890E+01 -.202E+03 0.359E+02 -.116E+02 0.242E+03 -.667E+02 0.270E+01 -.408E+02 0.308E+02 -.804E-04 0.428E-03 -.638E-02 0.599E+02 0.985E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.482E+01 0.132E+02 -.293E+02 -.137E-02 -.109E-02 0.686E-03 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.777E+01 0.147E-02 0.139E-02 -.523E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.716E+01 0.290E-02 0.372E-02 -.316E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.777E+01 0.147E-02 0.139E-02 -.523E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.716E+01 0.290E-02 0.372E-02 -.316E-02 -.531E+01 -.151E+02 0.194E+03 -.995E+01 0.899E+01 -.229E+03 0.153E+02 0.604E+01 0.349E+02 -.144E-03 0.111E-02 -.446E-02 0.158E+02 0.279E+02 0.592E+03 -.672E+01 -.391E+02 -.565E+03 -.916E+01 0.112E+02 -.267E+02 0.979E-03 -.163E-02 -.428E-02 -.531E+01 -.151E+02 0.194E+03 -.995E+01 0.899E+01 -.229E+03 0.153E+02 0.604E+01 0.349E+02 -.144E-03 0.111E-02 -.446E-02 0.158E+02 0.279E+02 0.592E+03 -.672E+01 -.391E+02 -.565E+03 -.916E+01 0.112E+02 -.267E+02 0.979E-03 -.163E-02 -.428E-02 -.386E+02 0.408E+02 0.946E+02 0.749E+02 -.493E+02 -.763E+02 -.363E+02 0.844E+01 -.183E+02 0.186E-03 -.683E-02 -.735E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.684E+01 -.119E+02 0.410E-03 -.636E-03 -.503E-02 -.386E+02 0.408E+02 0.946E+02 0.749E+02 -.493E+02 -.763E+02 -.363E+02 0.844E+01 -.183E+02 0.186E-03 -.683E-02 -.735E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.684E+01 -.119E+02 0.410E-03 -.636E-03 -.503E-02 0.553E+02 -.298E+02 0.169E+03 -.754E+02 0.381E+02 -.137E+03 0.201E+02 -.837E+01 -.317E+02 -.316E-02 0.119E-02 -.657E-02 -.570E+02 -.881E+01 0.523E+03 0.435E+02 -.408E+01 -.496E+03 0.135E+02 0.129E+02 -.265E+02 0.989E-03 0.916E-03 -.573E-02 0.553E+02 -.298E+02 0.169E+03 -.754E+02 0.381E+02 -.137E+03 0.201E+02 -.837E+01 -.317E+02 -.316E-02 0.119E-02 -.657E-02 -.570E+02 -.881E+01 0.523E+03 0.435E+02 -.408E+01 -.496E+03 0.135E+02 0.129E+02 -.265E+02 0.989E-03 0.916E-03 -.573E-02 0.466E+01 -.788E+01 -.753E+03 -.223E+02 0.916E+01 0.782E+03 0.176E+02 -.124E+01 -.283E+02 0.161E-02 -.154E-02 0.526E-03 0.313E+02 0.815E+01 -.108E+04 -.526E+02 0.801E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 -.993E-03 0.378E-03 0.368E-02 0.466E+01 -.788E+01 -.753E+03 -.223E+02 0.916E+01 0.782E+03 0.176E+02 -.124E+01 -.283E+02 0.161E-02 -.154E-02 0.526E-03 0.313E+02 0.815E+01 -.108E+04 -.526E+02 0.801E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 -.993E-03 0.378E-03 0.368E-02 0.166E+01 0.175E+01 -.787E+03 0.150E+02 0.725E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 -.328E-02 -.216E-02 -.150E-02 -.316E+02 0.899E+01 -.108E+04 0.532E+02 0.917E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 0.625E-03 -.154E-02 0.372E-02 0.166E+01 0.175E+01 -.787E+03 0.150E+02 0.725E+00 0.814E+03 -.167E+02 -.245E+01 -.267E+02 -.328E-02 -.216E-02 -.150E-02 -.316E+02 0.899E+01 -.108E+04 0.532E+02 0.917E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 0.625E-03 -.154E-02 0.372E-02 -.301E+02 -.351E+02 -.110E+04 0.551E+02 0.416E+02 0.107E+04 -.250E+02 -.655E+01 0.334E+02 -.191E-02 0.179E-02 0.659E-02 0.552E+01 -.992E+01 -.396E+03 -.427E+01 0.247E+02 0.421E+03 -.126E+01 -.148E+02 -.248E+02 -.672E-03 0.106E-03 -.317E-02 -.301E+02 -.351E+02 -.110E+04 0.551E+02 0.416E+02 0.107E+04 -.250E+02 -.655E+01 0.334E+02 -.191E-02 0.179E-02 0.659E-02 0.552E+01 -.992E+01 -.396E+03 -.427E+01 0.247E+02 0.421E+03 -.126E+01 -.148E+02 -.248E+02 -.672E-03 0.106E-03 -.317E-02 0.939E+01 -.534E+02 -.244E+02 -.111E+02 0.598E+02 0.295E+02 0.169E+01 -.642E+01 -.508E+01 -.189E-03 0.817E-03 -.523E-03 0.102E+01 0.120E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.291E+01 0.457E+01 -.345E-03 0.459E-03 0.826E-04 0.939E+01 -.534E+02 -.244E+02 -.111E+02 0.598E+02 0.295E+02 0.169E+01 -.642E+01 -.508E+01 -.189E-03 0.817E-03 -.523E-03 0.102E+01 0.120E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.291E+01 0.457E+01 -.345E-03 0.459E-03 0.826E-04 -.495E+02 0.318E+02 -.462E+01 0.557E+02 -.363E+02 0.789E+01 -.615E+01 0.447E+01 -.325E+01 0.346E-03 -.672E-04 -.710E-03 0.413E+02 -.237E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.543E+01 -.504E+01 0.221E+01 0.500E-03 -.860E-03 -.507E-03 -.495E+02 0.318E+02 -.462E+01 0.557E+02 -.363E+02 0.789E+01 -.615E+01 0.447E+01 -.325E+01 0.346E-03 -.672E-04 -.710E-03 0.413E+02 -.237E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.543E+01 -.504E+01 0.221E+01 0.500E-03 -.860E-03 -.507E-03 0.566E+02 0.519E+02 0.514E+02 -.629E+02 -.571E+02 -.537E+02 0.620E+01 0.515E+01 0.231E+01 0.946E-03 0.103E-03 -.992E-03 -.347E+02 -.244E+02 0.114E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.267E+00 0.141E-03 0.153E-04 -.765E-03 0.566E+02 0.519E+02 0.514E+02 -.629E+02 -.571E+02 -.537E+02 0.620E+01 0.515E+01 0.231E+01 0.946E-03 0.103E-03 -.992E-03 -.347E+02 -.244E+02 0.114E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.267E+00 0.141E-03 0.153E-04 -.765E-03 0.248E+02 -.570E+02 0.247E+02 -.277E+02 0.642E+02 -.255E+02 0.290E+01 -.722E+01 0.830E+00 0.214E-03 -.840E-03 -.118E-02 -.851E+01 0.218E+02 0.190E+03 0.910E+01 -.272E+02 -.195E+03 -.566E+00 0.543E+01 0.477E+01 0.295E-04 -.336E-03 -.978E-03 0.248E+02 -.570E+02 0.247E+02 -.277E+02 0.642E+02 -.255E+02 0.290E+01 -.722E+01 0.830E+00 0.214E-03 -.840E-03 -.118E-02 -.851E+01 0.218E+02 0.190E+03 0.910E+01 -.272E+02 -.195E+03 -.566E+00 0.543E+01 0.477E+01 0.295E-04 -.336E-03 -.978E-03 -.670E+02 -.212E+02 0.763E+02 0.741E+02 0.229E+02 -.795E+02 -.707E+01 -.168E+01 0.328E+01 -.201E-03 -.126E-04 -.101E-02 0.129E+01 -.251E+01 0.163E+03 -.468E+01 0.306E+01 -.167E+03 0.341E+01 -.545E+00 0.471E+01 0.282E-03 0.130E-03 -.694E-03 -.670E+02 -.212E+02 0.763E+02 0.741E+02 0.229E+02 -.795E+02 -.707E+01 -.168E+01 0.328E+01 -.201E-03 -.126E-04 -.101E-02 0.129E+01 -.251E+01 0.163E+03 -.468E+01 0.306E+01 -.167E+03 0.341E+01 -.545E+00 0.471E+01 0.282E-03 0.130E-03 -.694E-03 0.297E+02 0.260E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.279E-03 0.382E-03 -.744E-03 -.594E+02 -.333E+02 0.114E+03 0.662E+02 0.373E+02 -.116E+03 -.683E+01 -.395E+01 0.160E+01 0.177E-03 0.354E-03 -.829E-03 0.297E+02 0.260E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.279E-03 0.382E-03 -.744E-03 -.594E+02 -.333E+02 0.114E+03 0.662E+02 0.373E+02 -.116E+03 -.683E+01 -.395E+01 0.160E+01 0.177E-03 0.354E-03 -.829E-03 0.326E+01 -.217E+02 -.401E+02 -.445E+01 0.260E+02 0.344E+02 0.119E+01 -.432E+01 0.568E+01 0.229E-03 0.383E-03 -.905E-03 0.149E+02 0.626E+02 -.149E+03 -.151E+02 -.698E+02 0.147E+03 0.227E+00 0.719E+01 0.244E+01 -.209E-03 0.814E-03 0.804E-03 0.326E+01 -.217E+02 -.401E+02 -.445E+01 0.260E+02 0.344E+02 0.119E+01 -.432E+01 0.568E+01 0.229E-03 0.383E-03 -.905E-03 0.149E+02 0.626E+02 -.149E+03 -.151E+02 -.698E+02 0.147E+03 0.227E+00 0.719E+01 0.244E+01 -.209E-03 0.814E-03 0.804E-03 -.488E+02 0.131E+02 -.104E+03 0.551E+02 -.171E+02 0.102E+03 -.622E+01 0.394E+01 0.141E+01 -.151E-03 0.280E-03 -.118E-03 -.523E+02 -.206E+02 -.149E+03 0.587E+02 0.231E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 -.567E-03 -.149E-03 0.884E-03 -.488E+02 0.131E+02 -.104E+03 0.551E+02 -.171E+02 0.102E+03 -.622E+01 0.394E+01 0.141E+01 -.151E-03 0.280E-03 -.118E-03 -.523E+02 -.206E+02 -.149E+03 0.587E+02 0.231E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 -.567E-03 -.149E-03 0.884E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 -.465E-03 -.390E-03 -.361E-03 0.516E+02 -.167E+02 -.144E+03 -.581E+02 0.190E+02 0.141E+03 0.645E+01 -.229E+01 0.331E+01 0.301E-03 -.317E-03 0.582E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 -.465E-03 -.390E-03 -.361E-03 0.516E+02 -.167E+02 -.144E+03 -.581E+02 0.190E+02 0.141E+03 0.645E+01 -.229E+01 0.331E+01 0.301E-03 -.317E-03 0.582E-03 -.356E+01 -.136E+02 -.495E+02 0.465E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.222E-04 0.227E-03 -.110E-02 -.132E+02 0.665E+02 -.155E+03 0.133E+02 -.741E+02 0.153E+03 -.127E+00 0.755E+01 0.196E+01 0.123E-03 0.178E-03 0.560E-03 -.356E+01 -.136E+02 -.495E+02 0.465E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 -.222E-04 0.227E-03 -.110E-02 -.132E+02 0.665E+02 -.155E+03 0.133E+02 -.741E+02 0.153E+03 -.127E+00 0.755E+01 0.196E+01 0.123E-03 0.178E-03 0.560E-03 0.633E+02 -.507E+02 -.211E+03 -.697E+02 0.557E+02 0.213E+03 0.641E+01 -.503E+01 -.225E+01 -.229E-03 0.564E-04 0.109E-02 0.381E+02 0.104E+02 -.458E+01 -.447E+02 -.120E+02 0.569E+00 0.663E+01 0.158E+01 0.398E+01 -.541E-03 -.186E-03 -.910E-03 0.633E+02 -.507E+02 -.211E+03 -.697E+02 0.557E+02 0.213E+03 0.641E+01 -.503E+01 -.225E+01 -.229E-03 0.564E-04 0.109E-02 0.381E+02 0.104E+02 -.458E+01 -.447E+02 -.120E+02 0.569E+00 0.663E+01 0.158E+01 0.398E+01 -.541E-03 -.186E-03 -.910E-03 -.150E+02 0.526E+02 -.245E+03 0.165E+02 -.583E+02 0.251E+03 -.152E+01 0.570E+01 -.605E+01 0.143E-03 -.192E-03 0.122E-02 -.331E+02 0.215E+02 -.564E+01 0.394E+02 -.242E+02 0.169E+01 -.634E+01 0.264E+01 0.392E+01 -.306E-03 0.703E-04 -.708E-03 -.150E+02 0.526E+02 -.245E+03 0.165E+02 -.583E+02 0.251E+03 -.152E+01 0.570E+01 -.605E+01 0.143E-03 -.192E-03 0.122E-02 -.331E+02 0.215E+02 -.564E+01 0.394E+02 -.242E+02 0.169E+01 -.634E+01 0.264E+01 0.392E+01 -.306E-03 0.703E-04 -.708E-03 ----------------------------------------------------------------------------------------------- -.397E+01 0.393E+02 0.150E+03 -.924E-13 -.931E-12 -.345E-11 0.398E+01 -.393E+02 -.150E+03 0.711E-02 -.252E-01 -.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25197 -0.10955 15.13087 0.019225 -0.007463 -0.010754 3.35326 4.84074 15.13087 0.019225 -0.007463 -0.010754 6.96864 9.13003 21.22771 -0.004683 -0.001894 0.001143 3.36341 4.17973 21.22771 -0.004683 -0.001894 0.001143 3.26185 8.20066 19.00723 -0.030056 0.001070 0.016830 3.79666 1.50741 12.62217 0.016450 -0.058135 0.027103 6.86709 3.25037 19.00723 -0.030056 0.001070 0.016830 0.19143 6.45770 12.62217 0.016450 -0.058135 0.027103 0.89909 2.46139 18.77972 0.017748 -0.014871 0.003640 6.29565 7.38350 12.30003 0.014160 -0.003866 -0.014090 4.50433 7.41168 18.77972 0.017748 -0.014871 0.003640 2.69042 2.43321 12.30003 0.014160 -0.003866 -0.014090 3.35616 8.75430 20.47596 0.003800 -0.010794 0.000127 3.89071 0.34504 11.77291 -0.003856 0.034580 0.012578 6.96140 3.80400 20.47596 0.003800 -0.010794 0.000127 0.28548 5.29534 11.77291 -0.003856 0.034580 0.012578 3.11903 9.34264 18.13268 -0.002942 -0.012729 0.004760 3.55439 0.99111 14.09582 0.007626 0.021088 -0.025884 6.72427 4.39235 18.13268 -0.002942 -0.012729 0.004760 -0.05084 5.94141 14.09582 0.007626 0.021088 -0.025884 2.09932 7.28141 18.96590 0.013980 0.003269 0.009058 5.09268 2.28448 12.69503 -0.005790 -0.001666 -0.007519 5.70456 2.33111 18.96590 0.013980 0.003269 0.009058 1.48744 7.23477 12.69503 -0.005790 -0.001666 -0.007519 1.10767 0.60741 16.56971 0.019473 -0.031081 -0.008637 5.41223 8.78587 14.20398 -0.010481 0.038623 0.064981 4.71291 5.55771 16.56971 0.019473 -0.031081 -0.008637 1.80699 3.83557 14.20398 -0.010481 0.038623 0.064981 1.84198 5.21296 16.62903 0.021434 0.022918 0.004274 4.87332 4.59412 13.88812 0.013238 0.022601 0.012237 5.44722 0.26267 16.62903 0.021434 0.022918 0.004274 1.26808 9.54441 13.88812 0.013238 0.022601 0.012237 0.51654 7.71365 15.87294 0.024779 -0.010411 -0.021980 6.70552 1.89611 14.61949 0.004726 0.014061 -0.021612 4.12177 2.76336 15.87294 0.024779 -0.010411 -0.021980 3.10028 6.84640 14.61949 0.004726 0.014061 -0.021612 1.29186 0.57983 20.65385 -0.050032 0.028071 -0.035595 1.27553 7.88590 22.00842 0.001355 -0.003847 0.007798 4.89710 5.53012 20.65385 -0.050032 0.028071 -0.035595 4.88076 2.93561 22.00842 0.001355 -0.003847 0.007798 1.79913 5.50934 20.78587 0.008936 0.014849 -0.011810 1.85578 2.91091 21.98014 -0.003409 0.022309 0.008900 5.40437 0.55904 20.78587 0.008936 0.014849 -0.011810 5.46101 7.86121 21.98014 -0.003409 0.022309 0.008900 3.46084 5.10297 23.15858 0.006670 0.002272 0.006952 3.31766 3.35205 19.41097 -0.015788 0.014846 -0.000843 7.06608 0.15267 23.15858 0.006670 0.002272 0.006952 6.92289 8.30234 19.41097 -0.015788 0.014846 -0.000843 0.92377 1.34494 17.17728 -0.001102 0.014881 0.012556 5.74010 8.25374 13.36958 0.010809 -0.016301 -0.038841 4.52901 6.29524 17.17728 -0.001102 0.014881 0.012556 2.13486 3.30344 13.36958 0.010809 -0.016301 -0.038841 1.83144 0.09123 16.97412 -0.006742 0.010751 -0.011695 4.72114 9.43491 13.91068 -0.004860 0.009507 -0.004508 5.43668 5.04153 16.97412 -0.006742 0.010751 -0.011695 1.11591 4.48461 13.91068 -0.004860 0.009507 -0.004508 1.11049 4.62952 16.35767 -0.023991 -0.027885 -0.021945 5.72318 5.12526 13.91750 -0.005953 -0.017630 -0.004419 4.71573 9.57981 16.35767 -0.023991 -0.027885 -0.021945 2.11795 0.17497 13.91750 -0.005953 -0.017630 -0.004419 1.45887 6.11962 16.51392 0.007437 -0.013990 0.008030 4.96568 3.83639 13.23776 0.011724 0.002705 0.003025 5.06411 1.16932 16.51392 0.007437 -0.013990 0.008030 1.36044 8.78669 13.23776 0.011724 0.002705 0.003025 1.39126 7.91677 15.46354 -0.017360 -0.014904 0.022772 6.09963 2.00429 13.78130 0.008902 -0.005176 0.024580 4.99649 2.96647 15.46354 -0.017360 -0.014904 0.022772 2.49440 6.95459 13.78130 0.008902 -0.005176 0.024580 0.15712 7.03093 15.16845 -0.001904 0.005824 0.007436 0.32732 2.37832 14.41254 -0.016384 -0.011651 0.007459 3.76236 2.08064 15.16845 -0.001904 0.005824 0.007436 3.93256 7.32861 14.41254 -0.016384 -0.011651 0.007459 1.13459 1.17699 19.85959 -0.000375 -0.020234 0.023077 1.25429 6.94781 21.67665 -0.009821 0.004356 -0.005119 4.73982 6.12729 19.85959 -0.000375 -0.020234 0.023077 4.85953 1.99751 21.67665 -0.009821 0.004356 -0.005119 2.11572 0.05664 20.45343 0.018463 -0.009588 0.001078 2.11794 8.20916 21.58420 0.016046 0.000009 -0.019045 5.72095 5.00693 20.45343 0.018463 -0.009588 0.001078 5.72317 3.25886 21.58420 0.016046 0.000009 -0.019045 0.98801 4.97005 20.56021 -0.021702 -0.014218 -0.009011 1.01465 3.20160 21.53631 -0.010043 0.016961 0.014440 4.59325 0.01976 20.56021 -0.021702 -0.014218 -0.009011 4.61989 8.15189 21.53631 -0.010043 0.016961 0.014440 1.96655 6.11136 19.97556 -0.008796 -0.009168 0.001506 1.86844 1.95641 21.71766 -0.004921 -0.009353 -0.021141 5.57178 1.16106 19.97556 -0.008796 -0.009168 0.001506 5.47368 6.90670 21.71766 -0.004921 -0.009353 -0.021141 2.71775 5.66387 23.43843 -0.004103 0.016616 0.005325 2.49255 3.14604 18.91013 0.005468 0.001597 -0.000933 6.32298 0.71358 23.43843 -0.004103 0.016616 0.005325 6.09778 8.09634 18.91013 0.005468 0.001597 -0.000933 0.00548 -0.49439 23.86942 -0.015849 0.003430 -0.010656 0.49930 7.96805 18.91745 0.008495 -0.000333 -0.005628 3.61072 4.45591 23.86942 -0.015849 0.003430 -0.010656 4.10453 3.01775 18.91745 0.008495 -0.000333 -0.005628 ----------------------------------------------------------------------------------- total drift: 0.008410 0.009630 -0.006891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7645871604 eV energy without entropy= -504.7645871354 energy(sigma->0) = -504.76458715 d Force = 0.3831792E-03[-0.216E-03, 0.982E-03] d Energy = 0.4231106E-03-0.399E-04 d Force = 0.4169332E+00[ 0.418E+00, 0.416E+00] d Ewald = 0.4169314E+00 0.173E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3325281E-03 (-0.2847183E-02) number of electron 320.0000004 magnetization augmentation part 24.2927246 magnetization free energy = -0.499453188104E+03 energy without entropy= -0.499453188080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4922706E-04 (-0.5534853E-04) number of electron 320.0000004 magnetization augmentation part 24.2927659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 1.0138 free energy = -0.499453237331E+03 energy without entropy= -0.499453237309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2548197E-05 (-0.1017556E-05) number of electron 320.0000004 magnetization augmentation part 24.2927659 magnetization free energy = -0.499453234783E+03 energy without entropy= -0.499453234761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6267 2 -41.6267 3 -44.6112 4 -44.6112 5-100.0790 6 -96.0036 7-100.0790 8 -96.0036 9 -79.8521 10 -75.6687 11 -79.8521 12 -75.6687 13 -80.1746 14 -75.2747 15 -80.1746 16 -75.2747 17 -79.4139 18 -76.1380 19 -79.4139 20 -76.1380 21 -79.7585 22 -75.9110 23 -79.7585 24 -75.9110 25 -78.5383 26 -77.0697 27 -78.5383 28 -77.0697 29 -78.3758 30 -76.6446 31 -78.3758 32 -76.6446 33 -77.5203 34 -77.2490 35 -77.5203 36 -77.2490 37 -80.7512 38 -80.7737 39 -80.7512 40 -80.7737 41 -80.7173 42 -80.5561 43 -80.7173 44 -80.5561 45 -81.6678 46 -79.8950 47 -81.6678 48 -79.8950 49 -42.4764 50 -39.3856 51 -42.4764 52 -39.3856 53 -42.3260 54 -40.4919 55 -42.3260 56 -40.4919 57 -42.2911 58 -39.8208 59 -42.2911 60 -39.8208 61 -41.7665 62 -39.7434 63 -41.7665 64 -39.7434 65 -41.3343 66 -39.6926 67 -41.3343 68 -39.6926 69 -39.9767 70 -40.9590 71 -39.9767 72 -40.9590 73 -43.7771 74 -44.1985 75 -43.7771 76 -44.1985 77 -44.1016 78 -44.1878 79 -44.1016 80 -44.1878 81 -44.0401 82 -44.0716 83 -44.0401 84 -44.0716 85 -43.4434 86 -44.0618 87 -43.4434 88 -44.0618 89 -45.5344 90 -43.2751 91 -45.5344 92 -43.2751 93 -45.4858 94 -43.2413 95 -45.4858 96 -43.2413 E-fermi : -1.7149 XC(G=0): -4.2394 alpha+bet : -3.1374 Fermi energy: -1.7148991607 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5255 2.00000 2 -28.5077 2.00000 3 -26.3740 2.00000 4 -26.3646 2.00000 5 -25.7354 2.00000 6 -25.6459 2.00000 7 -25.5244 2.00000 8 -25.4490 2.00000 9 -25.4226 2.00000 10 -25.1987 2.00000 11 -25.0687 2.00000 12 -25.0248 2.00000 13 -24.6225 2.00000 14 -24.6140 2.00000 15 -24.4038 2.00000 16 -24.3900 2.00000 17 -24.3815 2.00000 18 -24.3702 2.00000 19 -24.3193 2.00000 20 -24.3094 2.00000 21 -24.1405 2.00000 22 -24.0376 2.00000 23 -23.3000 2.00000 24 -23.2770 2.00000 25 -23.1075 2.00000 26 -23.1060 2.00000 27 -22.1340 2.00000 28 -22.1331 2.00000 29 -21.7943 2.00000 30 -21.7856 2.00000 31 -21.6059 2.00000 32 -21.5248 2.00000 33 -21.2942 2.00000 34 -21.1811 2.00000 35 -20.3482 2.00000 36 -20.2875 2.00000 37 -20.2585 2.00000 38 -20.2277 2.00000 39 -20.0648 2.00000 40 -19.9900 2.00000 41 -14.8384 2.00000 42 -14.4432 2.00000 43 -14.2353 2.00000 44 -14.2122 2.00000 45 -13.8586 2.00000 46 -13.7330 2.00000 47 -13.4723 2.00000 48 -13.1408 2.00000 49 -12.9826 2.00000 50 -12.8671 2.00000 51 -12.8527 2.00000 52 -12.8102 2.00000 53 -12.6045 2.00000 54 -12.5812 2.00000 55 -12.0751 2.00000 56 -11.8451 2.00000 57 -11.7657 2.00000 58 -11.6190 2.00000 59 -11.5644 2.00000 60 -11.3469 2.00000 61 -11.3160 2.00000 62 -11.2237 2.00000 63 -10.9945 2.00000 64 -10.8043 2.00000 65 -10.8025 2.00000 66 -10.7415 2.00000 67 -10.6714 2.00000 68 -10.6697 2.00000 69 -10.5915 2.00000 70 -10.4688 2.00000 71 -10.4231 2.00000 72 -10.2300 2.00000 73 -10.1666 2.00000 74 -10.0546 2.00000 75 -10.0264 2.00000 76 -10.0205 2.00000 77 -9.9472 2.00000 78 -9.7640 2.00000 79 -9.7539 2.00000 80 -9.7521 2.00000 81 -9.7228 2.00000 82 -9.6032 2.00000 83 -9.5986 2.00000 84 -9.4648 2.00000 85 -9.1576 2.00000 86 -8.8780 2.00000 87 -8.7026 2.00000 88 -8.6974 2.00000 89 -8.5131 2.00000 90 -8.4913 2.00000 91 -8.4836 2.00000 92 -8.3631 2.00000 93 -8.3501 2.00000 94 -8.3297 2.00000 95 -8.2057 2.00000 96 -8.1321 2.00000 97 -8.0910 2.00000 98 -8.0426 2.00000 99 -7.9748 2.00000 100 -7.9721 2.00000 101 -7.9130 2.00000 102 -7.9092 2.00000 103 -7.8884 2.00000 104 -7.8392 2.00000 105 -7.8228 2.00000 106 -7.7791 2.00000 107 -7.7541 2.00000 108 -7.7356 2.00000 109 -7.7211 2.00000 110 -7.5240 2.00000 111 -7.4907 2.00000 112 -7.4481 2.00000 113 -7.4455 2.00000 114 -7.2932 2.00000 115 -7.1089 2.00000 116 -6.9181 2.00000 117 -6.7924 2.00000 118 -6.7547 2.00000 119 -6.7435 2.00000 120 -6.7078 2.00000 121 -6.6897 2.00000 122 -6.6799 2.00000 123 -6.4631 2.00000 124 -6.4507 2.00000 125 -6.3300 2.00000 126 -6.3093 2.00000 127 -6.2275 2.00000 128 -6.2274 2.00000 129 -6.1781 2.00000 130 -6.0306 2.00000 131 -6.0244 2.00000 132 -5.9742 2.00000 133 -5.3703 2.00000 134 -5.2948 2.00000 135 -5.2828 2.00000 136 -5.1900 2.00000 137 -4.9962 2.00000 138 -4.9328 2.00000 139 -4.8112 2.00000 140 -4.7301 2.00000 141 -4.4733 2.00000 142 -4.4632 2.00000 143 -4.3935 2.00000 144 -4.2513 2.00000 145 -4.2422 2.00000 146 -4.1206 2.00000 147 -3.9045 2.00000 148 -3.8774 2.00000 149 -3.7851 2.00000 150 -3.7701 2.00000 151 -3.6742 2.00000 152 -3.6498 2.00000 153 -3.5537 2.00000 154 -3.4103 2.00000 155 -2.4323 2.00000 156 -2.3732 2.00000 157 -2.2208 2.00000 158 -2.1190 2.00000 159 -1.9252 2.00000 160 -1.8994 2.00000 161 -1.5344 0.00000 162 -0.3347 0.00000 163 -0.0186 0.00000 164 0.3414 0.00000 165 1.0422 0.00000 166 1.2312 0.00000 167 1.4718 0.00000 168 1.8334 0.00000 169 1.9266 0.00000 170 1.9694 0.00000 171 1.9841 0.00000 172 2.2039 0.00000 173 2.4468 0.00000 174 2.5090 0.00000 175 2.6879 0.00000 176 2.7589 0.00000 177 2.8361 0.00000 178 2.9561 0.00000 179 2.9644 0.00000 180 2.9930 0.00000 181 2.9977 0.00000 182 3.1580 0.00000 183 3.1730 0.00000 184 3.2574 0.00000 185 3.3279 0.00000 186 3.4965 0.00000 187 3.5705 0.00000 188 3.7371 0.00000 189 3.7457 0.00000 190 3.7616 0.00000 191 3.8088 0.00000 192 3.9332 0.00000 193 4.1190 0.00000 194 4.1289 0.00000 195 4.1579 0.00000 196 4.2158 0.00000 197 4.3019 0.00000 198 4.4620 0.00000 199 4.5025 0.00000 200 4.6154 0.00000 201 4.7070 0.00000 202 4.8947 0.00000 203 4.9512 0.00000 204 5.0151 0.00000 205 5.1859 0.00000 206 5.2238 0.00000 207 5.2713 0.00000 208 5.2958 0.00000 209 5.3322 0.00000 210 5.3440 0.00000 211 5.4595 0.00000 212 5.4834 0.00000 213 5.5576 0.00000 214 5.5914 0.00000 215 5.6463 0.00000 216 5.6639 0.00000 217 5.7168 0.00000 218 5.7873 0.00000 219 5.7897 0.00000 220 5.8832 0.00000 221 5.8914 0.00000 222 5.9469 0.00000 223 5.9720 0.00000 224 6.0629 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5188 2.00000 2 -28.5099 2.00000 3 -26.3713 2.00000 4 -26.3666 2.00000 5 -25.7173 2.00000 6 -25.6739 2.00000 7 -25.5038 2.00000 8 -25.4673 2.00000 9 -25.3774 2.00000 10 -25.2655 2.00000 11 -25.0626 2.00000 12 -25.0415 2.00000 13 -24.6800 2.00000 14 -24.6669 2.00000 15 -24.4337 2.00000 16 -24.4202 2.00000 17 -24.3973 2.00000 18 -24.3862 2.00000 19 -24.2089 2.00000 20 -24.1757 2.00000 21 -24.1193 2.00000 22 -24.0413 2.00000 23 -23.2953 2.00000 24 -23.2836 2.00000 25 -23.1074 2.00000 26 -23.1066 2.00000 27 -22.1305 2.00000 28 -22.1297 2.00000 29 -21.8252 2.00000 30 -21.8245 2.00000 31 -21.5591 2.00000 32 -21.5185 2.00000 33 -21.2566 2.00000 34 -21.2033 2.00000 35 -20.3304 2.00000 36 -20.2955 2.00000 37 -20.2622 2.00000 38 -20.2512 2.00000 39 -20.0405 2.00000 40 -20.0033 2.00000 41 -14.8173 2.00000 42 -14.6432 2.00000 43 -14.2303 2.00000 44 -14.2181 2.00000 45 -13.8657 2.00000 46 -13.7860 2.00000 47 -13.3283 2.00000 48 -13.2866 2.00000 49 -13.0967 2.00000 50 -13.0220 2.00000 51 -12.7938 2.00000 52 -12.7610 2.00000 53 -12.5827 2.00000 54 -12.5185 2.00000 55 -11.9814 2.00000 56 -11.9202 2.00000 57 -11.5870 2.00000 58 -11.5123 2.00000 59 -11.4793 2.00000 60 -11.2875 2.00000 61 -11.2579 2.00000 62 -11.2236 2.00000 63 -10.9559 2.00000 64 -10.8349 2.00000 65 -10.8049 2.00000 66 -10.7516 2.00000 67 -10.7044 2.00000 68 -10.6360 2.00000 69 -10.5873 2.00000 70 -10.4949 2.00000 71 -10.2990 2.00000 72 -10.2230 2.00000 73 -10.1142 2.00000 74 -10.0724 2.00000 75 -10.0400 2.00000 76 -9.9805 2.00000 77 -9.9619 2.00000 78 -9.9378 2.00000 79 -9.7574 2.00000 80 -9.7412 2.00000 81 -9.6900 2.00000 82 -9.5853 2.00000 83 -9.5434 2.00000 84 -9.4419 2.00000 85 -9.1038 2.00000 86 -8.8726 2.00000 87 -8.8014 2.00000 88 -8.7145 2.00000 89 -8.5705 2.00000 90 -8.5438 2.00000 91 -8.4029 2.00000 92 -8.3754 2.00000 93 -8.3209 2.00000 94 -8.2805 2.00000 95 -8.2052 2.00000 96 -8.1196 2.00000 97 -8.0747 2.00000 98 -8.0729 2.00000 99 -8.0387 2.00000 100 -8.0374 2.00000 101 -8.0144 2.00000 102 -7.9772 2.00000 103 -7.9349 2.00000 104 -7.8305 2.00000 105 -7.8079 2.00000 106 -7.7565 2.00000 107 -7.7150 2.00000 108 -7.7100 2.00000 109 -7.6599 2.00000 110 -7.5031 2.00000 111 -7.4874 2.00000 112 -7.4734 2.00000 113 -7.4319 2.00000 114 -7.4275 2.00000 115 -7.0536 2.00000 116 -7.0125 2.00000 117 -6.8148 2.00000 118 -6.7982 2.00000 119 -6.7266 2.00000 120 -6.7099 2.00000 121 -6.6576 2.00000 122 -6.6056 2.00000 123 -6.4031 2.00000 124 -6.3798 2.00000 125 -6.3318 2.00000 126 -6.3280 2.00000 127 -6.2699 2.00000 128 -6.2022 2.00000 129 -6.1788 2.00000 130 -6.1490 2.00000 131 -6.0904 2.00000 132 -6.0646 2.00000 133 -5.3597 2.00000 134 -5.3218 2.00000 135 -5.2865 2.00000 136 -5.2027 2.00000 137 -4.9738 2.00000 138 -4.9355 2.00000 139 -4.7958 2.00000 140 -4.7610 2.00000 141 -4.4757 2.00000 142 -4.4644 2.00000 143 -4.3388 2.00000 144 -4.2831 2.00000 145 -4.2468 2.00000 146 -4.1978 2.00000 147 -3.9188 2.00000 148 -3.9117 2.00000 149 -3.7558 2.00000 150 -3.7441 2.00000 151 -3.6730 2.00000 152 -3.6714 2.00000 153 -3.5070 2.00000 154 -3.4359 2.00000 155 -2.4032 2.00000 156 -2.3755 2.00000 157 -2.1917 2.00000 158 -2.1414 2.00000 159 -1.9260 2.00000 160 -1.9139 2.00000 161 -1.1864 0.00000 162 -0.4704 0.00000 163 0.3247 0.00000 164 0.3785 0.00000 165 0.7649 0.00000 166 1.1196 0.00000 167 1.5294 0.00000 168 1.5806 0.00000 169 1.7547 0.00000 170 1.8549 0.00000 171 2.1707 0.00000 172 2.3409 0.00000 173 2.4445 0.00000 174 2.4756 0.00000 175 2.5903 0.00000 176 2.7171 0.00000 177 2.7575 0.00000 178 2.9107 0.00000 179 3.0465 0.00000 180 3.0860 0.00000 181 3.1442 0.00000 182 3.1560 0.00000 183 3.2761 0.00000 184 3.3547 0.00000 185 3.3705 0.00000 186 3.4828 0.00000 187 3.5182 0.00000 188 3.7070 0.00000 189 3.7439 0.00000 190 3.8405 0.00000 191 3.8883 0.00000 192 4.0533 0.00000 193 4.1554 0.00000 194 4.2063 0.00000 195 4.2588 0.00000 196 4.3709 0.00000 197 4.4847 0.00000 198 4.5218 0.00000 199 4.6031 0.00000 200 4.6388 0.00000 201 4.7939 0.00000 202 4.8053 0.00000 203 4.8825 0.00000 204 4.9635 0.00000 205 4.9876 0.00000 206 5.1136 0.00000 207 5.1554 0.00000 208 5.1929 0.00000 209 5.3080 0.00000 210 5.4177 0.00000 211 5.4196 0.00000 212 5.5113 0.00000 213 5.5200 0.00000 214 5.5329 0.00000 215 5.6418 0.00000 216 5.6555 0.00000 217 5.7495 0.00000 218 5.7833 0.00000 219 5.8060 0.00000 220 5.8425 0.00000 221 5.9187 0.00000 222 5.9274 0.00000 223 6.0120 0.00000 224 6.0237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.5166 2.00000 3 -26.3693 2.00000 4 -26.3693 2.00000 5 -25.6850 2.00000 6 -25.6850 2.00000 7 -25.5441 2.00000 8 -25.5441 2.00000 9 -25.2276 2.00000 10 -25.2276 2.00000 11 -25.0834 2.00000 12 -25.0834 2.00000 13 -24.6165 2.00000 14 -24.6165 2.00000 15 -24.3928 2.00000 16 -24.3928 2.00000 17 -24.3797 2.00000 18 -24.3797 2.00000 19 -24.3154 2.00000 20 -24.3154 2.00000 21 -24.0845 2.00000 22 -24.0845 2.00000 23 -23.2889 2.00000 24 -23.2889 2.00000 25 -23.1069 2.00000 26 -23.1069 2.00000 27 -22.1336 2.00000 28 -22.1336 2.00000 29 -21.7915 2.00000 30 -21.7915 2.00000 31 -21.5629 2.00000 32 -21.5629 2.00000 33 -21.2419 2.00000 34 -21.2419 2.00000 35 -20.3143 2.00000 36 -20.3143 2.00000 37 -20.2419 2.00000 38 -20.2419 2.00000 39 -20.0285 2.00000 40 -20.0285 2.00000 41 -14.6927 2.00000 42 -14.6927 2.00000 43 -14.2247 2.00000 44 -14.2247 2.00000 45 -13.6279 2.00000 46 -13.6279 2.00000 47 -13.4306 2.00000 48 -13.4306 2.00000 49 -12.9254 2.00000 50 -12.9254 2.00000 51 -12.8424 2.00000 52 -12.8424 2.00000 53 -12.6307 2.00000 54 -12.6307 2.00000 55 -11.9136 2.00000 56 -11.9136 2.00000 57 -11.6286 2.00000 58 -11.6286 2.00000 59 -11.4812 2.00000 60 -11.4812 2.00000 61 -11.2943 2.00000 62 -11.2943 2.00000 63 -10.8827 2.00000 64 -10.8827 2.00000 65 -10.7602 2.00000 66 -10.7602 2.00000 67 -10.7290 2.00000 68 -10.7290 2.00000 69 -10.5892 2.00000 70 -10.5892 2.00000 71 -10.2892 2.00000 72 -10.2892 2.00000 73 -10.0911 2.00000 74 -10.0911 2.00000 75 -9.9973 2.00000 76 -9.9973 2.00000 77 -9.8439 2.00000 78 -9.8439 2.00000 79 -9.7263 2.00000 80 -9.7263 2.00000 81 -9.6884 2.00000 82 -9.6884 2.00000 83 -9.5606 2.00000 84 -9.5606 2.00000 85 -8.9724 2.00000 86 -8.9724 2.00000 87 -8.7020 2.00000 88 -8.7020 2.00000 89 -8.5150 2.00000 90 -8.5150 2.00000 91 -8.4491 2.00000 92 -8.4491 2.00000 93 -8.3348 2.00000 94 -8.3348 2.00000 95 -8.1515 2.00000 96 -8.1515 2.00000 97 -8.0603 2.00000 98 -8.0603 2.00000 99 -8.0270 2.00000 100 -8.0270 2.00000 101 -7.9394 2.00000 102 -7.9394 2.00000 103 -7.8523 2.00000 104 -7.8523 2.00000 105 -7.7598 2.00000 106 -7.7598 2.00000 107 -7.7300 2.00000 108 -7.7300 2.00000 109 -7.5399 2.00000 110 -7.5399 2.00000 111 -7.4787 2.00000 112 -7.4787 2.00000 113 -7.4216 2.00000 114 -7.4216 2.00000 115 -7.0611 2.00000 116 -7.0611 2.00000 117 -6.8525 2.00000 118 -6.8525 2.00000 119 -6.7101 2.00000 120 -6.7101 2.00000 121 -6.6559 2.00000 122 -6.6559 2.00000 123 -6.4136 2.00000 124 -6.4136 2.00000 125 -6.3029 2.00000 126 -6.3029 2.00000 127 -6.2058 2.00000 128 -6.2058 2.00000 129 -6.1318 2.00000 130 -6.1318 2.00000 131 -6.0093 2.00000 132 -6.0093 2.00000 133 -5.3029 2.00000 134 -5.3029 2.00000 135 -5.2326 2.00000 136 -5.2326 2.00000 137 -4.9799 2.00000 138 -4.9799 2.00000 139 -4.7667 2.00000 140 -4.7667 2.00000 141 -4.4554 2.00000 142 -4.4554 2.00000 143 -4.2966 2.00000 144 -4.2966 2.00000 145 -4.2298 2.00000 146 -4.2298 2.00000 147 -3.9087 2.00000 148 -3.9087 2.00000 149 -3.7470 2.00000 150 -3.7470 2.00000 151 -3.6903 2.00000 152 -3.6903 2.00000 153 -3.4744 2.00000 154 -3.4744 2.00000 155 -2.3943 2.00000 156 -2.3943 2.00000 157 -2.1694 2.00000 158 -2.1694 2.00000 159 -1.9183 2.00000 160 -1.9183 2.00000 161 -1.1159 0.00000 162 -1.1159 0.00000 163 0.3965 0.00000 164 0.3965 0.00000 165 1.2151 0.00000 166 1.2151 0.00000 167 1.5669 0.00000 168 1.5669 0.00000 169 1.8674 0.00000 170 1.8674 0.00000 171 2.1287 0.00000 172 2.1287 0.00000 173 2.4443 0.00000 174 2.4443 0.00000 175 2.6390 0.00000 176 2.6390 0.00000 177 2.8989 0.00000 178 2.8989 0.00000 179 3.0252 0.00000 180 3.0252 0.00000 181 3.1028 0.00000 182 3.1028 0.00000 183 3.2357 0.00000 184 3.2357 0.00000 185 3.3799 0.00000 186 3.3799 0.00000 187 3.5831 0.00000 188 3.5831 0.00000 189 3.7485 0.00000 190 3.7485 0.00000 191 3.9403 0.00000 192 3.9403 0.00000 193 4.2791 0.00000 194 4.2791 0.00000 195 4.4123 0.00000 196 4.4123 0.00000 197 4.4981 0.00000 198 4.4981 0.00000 199 4.5991 0.00000 200 4.5991 0.00000 201 4.7552 0.00000 202 4.7552 0.00000 203 4.9638 0.00000 204 4.9638 0.00000 205 4.9949 0.00000 206 4.9949 0.00000 207 5.1701 0.00000 208 5.1701 0.00000 209 5.1743 0.00000 210 5.1743 0.00000 211 5.4132 0.00000 212 5.4132 0.00000 213 5.5393 0.00000 214 5.5393 0.00000 215 5.6008 0.00000 216 5.6008 0.00000 217 5.6749 0.00000 218 5.6749 0.00000 219 5.8054 0.00000 220 5.8054 0.00000 221 5.9014 0.00000 222 5.9014 0.00000 223 5.9339 0.00000 224 5.9339 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5145 2.00000 2 -28.5142 2.00000 3 -26.3702 2.00000 4 -26.3675 2.00000 5 -25.6806 2.00000 6 -25.6672 2.00000 7 -25.5673 2.00000 8 -25.5574 2.00000 9 -25.2271 2.00000 10 -25.2043 2.00000 11 -25.1084 2.00000 12 -25.0919 2.00000 13 -24.6829 2.00000 14 -24.6816 2.00000 15 -24.4306 2.00000 16 -24.4188 2.00000 17 -24.3922 2.00000 18 -24.3912 2.00000 19 -24.1952 2.00000 20 -24.1948 2.00000 21 -24.0749 2.00000 22 -24.0725 2.00000 23 -23.2962 2.00000 24 -23.2821 2.00000 25 -23.1087 2.00000 26 -23.1061 2.00000 27 -22.1323 2.00000 28 -22.1281 2.00000 29 -21.8346 2.00000 30 -21.8209 2.00000 31 -21.5453 2.00000 32 -21.5182 2.00000 33 -21.2605 2.00000 34 -21.2076 2.00000 35 -20.3321 2.00000 36 -20.2960 2.00000 37 -20.2583 2.00000 38 -20.2531 2.00000 39 -20.0463 2.00000 40 -19.9971 2.00000 41 -14.7745 2.00000 42 -14.7203 2.00000 43 -14.2344 2.00000 44 -14.2153 2.00000 45 -13.7409 2.00000 46 -13.7260 2.00000 47 -13.4243 2.00000 48 -13.3549 2.00000 49 -13.0946 2.00000 50 -13.0531 2.00000 51 -12.8236 2.00000 52 -12.7470 2.00000 53 -12.5688 2.00000 54 -12.5550 2.00000 55 -11.8564 2.00000 56 -11.7726 2.00000 57 -11.6710 2.00000 58 -11.6464 2.00000 59 -11.4413 2.00000 60 -11.3299 2.00000 61 -11.2950 2.00000 62 -11.1313 2.00000 63 -10.9617 2.00000 64 -10.8574 2.00000 65 -10.7867 2.00000 66 -10.7780 2.00000 67 -10.7214 2.00000 68 -10.6516 2.00000 69 -10.6147 2.00000 70 -10.4651 2.00000 71 -10.2407 2.00000 72 -10.2370 2.00000 73 -10.0824 2.00000 74 -10.0806 2.00000 75 -10.0305 2.00000 76 -9.9647 2.00000 77 -9.9532 2.00000 78 -9.9352 2.00000 79 -9.7219 2.00000 80 -9.6879 2.00000 81 -9.6822 2.00000 82 -9.6623 2.00000 83 -9.5407 2.00000 84 -9.5166 2.00000 85 -9.0498 2.00000 86 -8.9972 2.00000 87 -8.7596 2.00000 88 -8.7407 2.00000 89 -8.6136 2.00000 90 -8.5497 2.00000 91 -8.4032 2.00000 92 -8.3865 2.00000 93 -8.3000 2.00000 94 -8.2789 2.00000 95 -8.1715 2.00000 96 -8.1583 2.00000 97 -8.1172 2.00000 98 -8.0919 2.00000 99 -8.0280 2.00000 100 -8.0148 2.00000 101 -7.9737 2.00000 102 -7.9734 2.00000 103 -7.8914 2.00000 104 -7.8471 2.00000 105 -7.7782 2.00000 106 -7.7566 2.00000 107 -7.6695 2.00000 108 -7.6636 2.00000 109 -7.5597 2.00000 110 -7.5524 2.00000 111 -7.5274 2.00000 112 -7.4508 2.00000 113 -7.4311 2.00000 114 -7.3803 2.00000 115 -7.1499 2.00000 116 -7.0153 2.00000 117 -6.9511 2.00000 118 -6.7529 2.00000 119 -6.7299 2.00000 120 -6.6982 2.00000 121 -6.6462 2.00000 122 -6.6370 2.00000 123 -6.4347 2.00000 124 -6.3816 2.00000 125 -6.3519 2.00000 126 -6.2561 2.00000 127 -6.2474 2.00000 128 -6.2171 2.00000 129 -6.1790 2.00000 130 -6.1509 2.00000 131 -6.0772 2.00000 132 -6.0692 2.00000 133 -5.3825 2.00000 134 -5.3016 2.00000 135 -5.2795 2.00000 136 -5.1771 2.00000 137 -4.9877 2.00000 138 -4.9046 2.00000 139 -4.8037 2.00000 140 -4.7997 2.00000 141 -4.5073 2.00000 142 -4.3939 2.00000 143 -4.3549 2.00000 144 -4.3029 2.00000 145 -4.2262 2.00000 146 -4.2038 2.00000 147 -3.9189 2.00000 148 -3.9053 2.00000 149 -3.8027 2.00000 150 -3.7138 2.00000 151 -3.6835 2.00000 152 -3.6824 2.00000 153 -3.4857 2.00000 154 -3.4345 2.00000 155 -2.4121 2.00000 156 -2.3754 2.00000 157 -2.2007 2.00000 158 -2.1274 2.00000 159 -1.9271 2.00000 160 -1.9085 2.00000 161 -0.9236 0.00000 162 -0.7678 0.00000 163 0.1830 0.00000 164 0.3022 0.00000 165 0.8977 0.00000 166 1.0622 0.00000 167 1.5449 0.00000 168 1.6670 0.00000 169 2.0482 0.00000 170 2.0738 0.00000 171 2.0913 0.00000 172 2.2652 0.00000 173 2.4774 0.00000 174 2.5261 0.00000 175 2.6204 0.00000 176 2.6738 0.00000 177 2.8432 0.00000 178 2.8883 0.00000 179 2.9803 0.00000 180 3.1141 0.00000 181 3.1482 0.00000 182 3.1578 0.00000 183 3.2340 0.00000 184 3.2528 0.00000 185 3.3362 0.00000 186 3.3979 0.00000 187 3.6036 0.00000 188 3.6301 0.00000 189 3.6949 0.00000 190 3.7180 0.00000 191 3.8697 0.00000 192 3.9068 0.00000 193 4.1648 0.00000 194 4.1783 0.00000 195 4.3324 0.00000 196 4.3883 0.00000 197 4.4663 0.00000 198 4.4825 0.00000 199 4.6577 0.00000 200 4.6854 0.00000 201 4.8041 0.00000 202 4.8424 0.00000 203 4.8629 0.00000 204 4.9820 0.00000 205 5.0020 0.00000 206 5.0164 0.00000 207 5.0490 0.00000 208 5.2047 0.00000 209 5.2550 0.00000 210 5.3632 0.00000 211 5.4012 0.00000 212 5.4917 0.00000 213 5.5904 0.00000 214 5.5991 0.00000 215 5.6599 0.00000 216 5.6600 0.00000 217 5.6785 0.00000 218 5.7246 0.00000 219 5.7785 0.00000 220 5.8242 0.00000 221 5.8737 0.00000 222 5.8826 0.00000 223 5.9261 0.00000 224 6.0180 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.003 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.003 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289268 Edisp (eV): -5.31168 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78639.72689 79009.34814-85546.65985 -396.95867 376.79556 321.35442 Hartree 83409.48586 83736.10304-77783.13216 -203.01382 190.58695 186.52385 E(xc) -1470.63641 -1470.13144 -1473.83398 -0.93011 0.95533 0.89171 Local ************************158963.56757 564.22725 -533.11325 -481.14423 n-local -842.92364 -835.61429 -856.93719 -3.14818 0.65585 1.06304 augment 206.96803 208.97056 220.01548 2.26749 -2.19979 -1.64396 Kinetic 6065.64749 6081.52059 6266.74087 37.72342 -33.04498 -28.30473 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68814 -6.43607 -5.83611 0.05929 -0.15156 0.01357 ------------------------------------------------------------------------------------- Total 3.32975 1.04705 -3.33672 0.22667 0.48411 -1.24634 in kB 2.87425 0.90381 -2.88026 0.19566 0.41789 -1.07585 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.356E+01 0.211E+01 0.145E+03 -.301E+01 -.155E+01 -.146E+03 -.527E+00 -.590E+00 0.150E+01 -.200E-03 0.250E-03 -.194E-02 0.356E+01 0.211E+01 0.145E+03 -.301E+01 -.155E+01 -.146E+03 -.527E+00 -.590E+00 0.150E+01 -.200E-03 0.250E-03 -.194E-02 -.180E+00 0.356E+00 -.279E+03 -.693E-01 -.984E+00 0.278E+03 0.248E+00 0.636E+00 0.107E+01 -.288E-03 -.141E-03 0.677E-03 -.180E+00 0.356E+00 -.279E+03 -.693E-01 -.984E+00 0.278E+03 0.248E+00 0.636E+00 0.107E+01 -.288E-03 -.141E-03 0.677E-03 -.978E+01 -.735E+01 -.288E+03 0.839E+01 0.883E+01 0.282E+03 0.136E+01 -.148E+01 0.590E+01 0.135E-02 -.202E-03 -.265E-02 0.492E+01 0.306E+01 0.991E+03 -.613E+01 -.592E+01 -.998E+03 0.123E+01 0.282E+01 0.610E+01 -.149E-02 -.401E-02 -.176E-02 -.978E+01 -.735E+01 -.288E+03 0.839E+01 0.883E+01 0.282E+03 0.136E+01 -.148E+01 0.590E+01 0.135E-02 -.202E-03 -.265E-02 0.492E+01 0.306E+01 0.991E+03 -.613E+01 -.592E+01 -.998E+03 0.123E+01 0.282E+01 0.610E+01 -.149E-02 -.401E-02 -.176E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.101E+02 -.282E-02 0.321E-02 -.489E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.253E+02 0.187E+02 -.702E-02 -.535E-02 -.381E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.101E+02 -.282E-02 0.321E-02 -.489E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.167E+03 -.115E+04 0.339E+02 -.253E+02 0.187E+02 -.702E-02 -.535E-02 -.381E-02 -.160E+02 -.895E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.196E+01 -.109E+02 -.304E+02 0.451E-02 -.249E-02 -.197E-03 -.164E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.327E+02 -.587E-03 -.279E-02 0.550E-02 -.160E+02 -.895E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.196E+01 -.109E+02 -.304E+02 0.451E-02 -.249E-02 -.197E-03 -.164E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.327E+02 -.587E-03 -.279E-02 0.550E-02 0.885E+01 -.202E+03 0.359E+02 -.115E+02 0.242E+03 -.668E+02 0.271E+01 -.408E+02 0.308E+02 0.834E-04 0.179E-02 -.264E-02 0.599E+02 0.985E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.482E+01 0.132E+02 -.293E+02 -.155E-02 -.534E-02 -.497E-02 0.885E+01 -.202E+03 0.359E+02 -.115E+02 0.242E+03 -.668E+02 0.271E+01 -.408E+02 0.308E+02 0.834E-04 0.179E-02 -.264E-02 0.599E+02 0.985E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.482E+01 0.132E+02 -.293E+02 -.155E-02 -.534E-02 -.497E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.776E+01 -.486E-02 -.476E-02 -.150E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.716E+01 -.679E-03 -.313E-02 -.201E-02 0.174E+03 0.145E+03 -.239E+03 -.208E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.776E+01 -.486E-02 -.476E-02 -.150E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.716E+01 -.679E-03 -.313E-02 -.201E-02 -.528E+01 -.151E+02 0.194E+03 -.100E+02 0.902E+01 -.229E+03 0.153E+02 0.604E+01 0.349E+02 -.409E-02 0.872E-02 -.133E-01 0.159E+02 0.279E+02 0.592E+03 -.676E+01 -.391E+02 -.565E+03 -.915E+01 0.112E+02 -.267E+02 -.686E-02 -.386E-02 -.202E-02 -.528E+01 -.151E+02 0.194E+03 -.100E+02 0.902E+01 -.229E+03 0.153E+02 0.604E+01 0.349E+02 -.409E-02 0.872E-02 -.133E-01 0.159E+02 0.279E+02 0.592E+03 -.676E+01 -.391E+02 -.565E+03 -.915E+01 0.112E+02 -.267E+02 -.686E-02 -.386E-02 -.202E-02 -.385E+02 0.408E+02 0.946E+02 0.748E+02 -.493E+02 -.762E+02 -.363E+02 0.846E+01 -.184E+02 -.515E-02 0.121E-01 -.822E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.684E+01 -.119E+02 -.705E-02 -.115E-02 -.570E-02 -.385E+02 0.408E+02 0.946E+02 0.748E+02 -.493E+02 -.762E+02 -.363E+02 0.846E+01 -.184E+02 -.515E-02 0.121E-01 -.822E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.684E+01 -.119E+02 -.705E-02 -.115E-02 -.570E-02 0.553E+02 -.297E+02 0.169E+03 -.754E+02 0.381E+02 -.137E+03 0.201E+02 -.838E+01 -.317E+02 0.117E-02 -.564E-02 -.914E-02 -.570E+02 -.881E+01 0.523E+03 0.435E+02 -.409E+01 -.496E+03 0.135E+02 0.129E+02 -.265E+02 -.699E-03 0.435E-02 -.400E-02 0.553E+02 -.297E+02 0.169E+03 -.754E+02 0.381E+02 -.137E+03 0.201E+02 -.838E+01 -.317E+02 0.117E-02 -.564E-02 -.914E-02 -.570E+02 -.881E+01 0.523E+03 0.435E+02 -.409E+01 -.496E+03 0.135E+02 0.129E+02 -.265E+02 -.699E-03 0.435E-02 -.400E-02 0.465E+01 -.791E+01 -.753E+03 -.223E+02 0.916E+01 0.782E+03 0.176E+02 -.123E+01 -.282E+02 0.114E-01 0.576E-02 0.530E-02 0.312E+02 0.815E+01 -.108E+04 -.525E+02 0.803E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 0.389E-02 -.305E-03 -.122E-03 0.465E+01 -.791E+01 -.753E+03 -.223E+02 0.916E+01 0.782E+03 0.176E+02 -.123E+01 -.282E+02 0.114E-01 0.576E-02 0.530E-02 0.312E+02 0.815E+01 -.108E+04 -.525E+02 0.803E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 0.389E-02 -.305E-03 -.122E-03 0.166E+01 0.173E+01 -.787E+03 0.150E+02 0.731E+00 0.814E+03 -.167E+02 -.244E+01 -.267E+02 0.764E-02 -.209E-04 0.646E-02 -.316E+02 0.902E+01 -.108E+04 0.532E+02 0.911E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 -.167E-02 0.347E-02 0.226E-02 0.166E+01 0.173E+01 -.787E+03 0.150E+02 0.731E+00 0.814E+03 -.167E+02 -.244E+01 -.267E+02 0.764E-02 -.209E-04 0.646E-02 -.316E+02 0.902E+01 -.108E+04 0.532E+02 0.911E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 -.167E-02 0.347E-02 0.226E-02 -.301E+02 -.351E+02 -.110E+04 0.551E+02 0.416E+02 0.107E+04 -.250E+02 -.652E+01 0.334E+02 0.515E-02 0.788E-03 -.713E-03 0.552E+01 -.985E+01 -.396E+03 -.428E+01 0.247E+02 0.421E+03 -.126E+01 -.148E+02 -.248E+02 0.223E-02 -.101E-01 0.739E-03 -.301E+02 -.351E+02 -.110E+04 0.551E+02 0.416E+02 0.107E+04 -.250E+02 -.652E+01 0.334E+02 0.515E-02 0.788E-03 -.713E-03 0.552E+01 -.985E+01 -.396E+03 -.428E+01 0.247E+02 0.421E+03 -.126E+01 -.148E+02 -.248E+02 0.223E-02 -.101E-01 0.739E-03 0.936E+01 -.534E+02 -.244E+02 -.110E+02 0.598E+02 0.295E+02 0.169E+01 -.642E+01 -.508E+01 -.390E-03 0.405E-03 -.171E-02 0.102E+01 0.120E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.292E+01 0.457E+01 -.612E-03 -.155E-03 -.337E-03 0.936E+01 -.534E+02 -.244E+02 -.110E+02 0.598E+02 0.295E+02 0.169E+01 -.642E+01 -.508E+01 -.390E-03 0.405E-03 -.171E-02 0.102E+01 0.120E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.292E+01 0.457E+01 -.612E-03 -.155E-03 -.337E-03 -.495E+02 0.318E+02 -.460E+01 0.557E+02 -.363E+02 0.787E+01 -.615E+01 0.447E+01 -.325E+01 0.204E-03 0.222E-03 -.122E-02 0.413E+02 -.237E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.543E+01 -.504E+01 0.221E+01 -.482E-03 -.297E-03 -.526E-03 -.495E+02 0.318E+02 -.460E+01 0.557E+02 -.363E+02 0.787E+01 -.615E+01 0.447E+01 -.325E+01 0.204E-03 0.222E-03 -.122E-02 0.413E+02 -.237E+02 0.135E+03 -.468E+02 0.287E+02 -.137E+03 0.543E+01 -.504E+01 0.221E+01 -.482E-03 -.297E-03 -.526E-03 0.566E+02 0.519E+02 0.515E+02 -.629E+02 -.571E+02 -.538E+02 0.620E+01 0.514E+01 0.231E+01 -.470E-03 0.564E-03 -.138E-02 -.348E+02 -.244E+02 0.114E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.266E+00 0.369E-03 0.315E-03 -.774E-03 0.566E+02 0.519E+02 0.515E+02 -.629E+02 -.571E+02 -.538E+02 0.620E+01 0.514E+01 0.231E+01 -.470E-03 0.564E-03 -.138E-02 -.348E+02 -.244E+02 0.114E+03 0.408E+02 0.283E+02 -.113E+03 -.604E+01 -.388E+01 -.266E+00 0.369E-03 0.315E-03 -.774E-03 0.248E+02 -.571E+02 0.246E+02 -.277E+02 0.643E+02 -.255E+02 0.290E+01 -.723E+01 0.829E+00 -.941E-04 0.224E-03 -.118E-02 -.852E+01 0.218E+02 0.190E+03 0.911E+01 -.272E+02 -.195E+03 -.566E+00 0.543E+01 0.477E+01 -.192E-03 0.392E-03 -.261E-03 0.248E+02 -.571E+02 0.246E+02 -.277E+02 0.643E+02 -.255E+02 0.290E+01 -.723E+01 0.829E+00 -.941E-04 0.224E-03 -.118E-02 -.852E+01 0.218E+02 0.190E+03 0.911E+01 -.272E+02 -.195E+03 -.566E+00 0.543E+01 0.477E+01 -.192E-03 0.392E-03 -.261E-03 -.670E+02 -.212E+02 0.763E+02 0.741E+02 0.228E+02 -.795E+02 -.707E+01 -.168E+01 0.328E+01 0.249E-03 -.416E-03 -.110E-02 0.131E+01 -.251E+01 0.163E+03 -.470E+01 0.306E+01 -.167E+03 0.341E+01 -.545E+00 0.471E+01 0.191E-03 0.172E-03 -.269E-03 -.670E+02 -.212E+02 0.763E+02 0.741E+02 0.228E+02 -.795E+02 -.707E+01 -.168E+01 0.328E+01 0.249E-03 -.416E-03 -.110E-02 0.131E+01 -.251E+01 0.163E+03 -.470E+01 0.306E+01 -.167E+03 0.341E+01 -.545E+00 0.471E+01 0.191E-03 0.172E-03 -.269E-03 0.297E+02 0.261E+02 0.820E+02 -.319E+02 -.299E+02 -.858E+02 0.216E+01 0.379E+01 0.380E+01 0.961E-04 -.270E-03 -.755E-03 -.594E+02 -.333E+02 0.114E+03 0.662E+02 0.373E+02 -.116E+03 -.683E+01 -.395E+01 0.160E+01 0.186E-03 0.525E-03 -.657E-03 0.297E+02 0.261E+02 0.820E+02 -.319E+02 -.299E+02 -.858E+02 0.216E+01 0.379E+01 0.380E+01 0.961E-04 -.270E-03 -.755E-03 -.594E+02 -.333E+02 0.114E+03 0.662E+02 0.373E+02 -.116E+03 -.683E+01 -.395E+01 0.160E+01 0.186E-03 0.525E-03 -.657E-03 0.326E+01 -.218E+02 -.401E+02 -.444E+01 0.261E+02 0.345E+02 0.119E+01 -.432E+01 0.568E+01 0.623E-03 0.469E-03 -.605E-04 0.149E+02 0.626E+02 -.149E+03 -.151E+02 -.698E+02 0.147E+03 0.229E+00 0.719E+01 0.244E+01 0.347E-03 -.436E-04 0.138E-03 0.326E+01 -.218E+02 -.401E+02 -.444E+01 0.261E+02 0.345E+02 0.119E+01 -.432E+01 0.568E+01 0.623E-03 0.469E-03 -.605E-04 0.149E+02 0.626E+02 -.149E+03 -.151E+02 -.698E+02 0.147E+03 0.229E+00 0.719E+01 0.244E+01 0.347E-03 -.436E-04 0.138E-03 -.488E+02 0.131E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.622E+01 0.393E+01 0.141E+01 0.278E-03 0.688E-03 0.231E-03 -.523E+02 -.206E+02 -.149E+03 0.587E+02 0.231E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 0.146E-03 -.273E-03 0.417E-03 -.488E+02 0.131E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.622E+01 0.393E+01 0.141E+01 0.278E-03 0.688E-03 0.231E-03 -.523E+02 -.206E+02 -.149E+03 0.587E+02 0.231E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 0.146E-03 -.273E-03 0.417E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 0.280E-03 -.240E-03 0.334E-03 0.516E+02 -.167E+02 -.144E+03 -.581E+02 0.190E+02 0.141E+03 0.645E+01 -.229E+01 0.331E+01 0.131E-03 -.757E-04 0.443E-03 0.476E+02 0.156E+02 -.105E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 0.280E-03 -.240E-03 0.334E-03 0.516E+02 -.167E+02 -.144E+03 -.581E+02 0.190E+02 0.141E+03 0.645E+01 -.229E+01 0.331E+01 0.131E-03 -.757E-04 0.443E-03 -.355E+01 -.136E+02 -.495E+02 0.464E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.307E-03 0.329E-03 -.799E-04 -.132E+02 0.665E+02 -.154E+03 0.133E+02 -.741E+02 0.153E+03 -.125E+00 0.755E+01 0.197E+01 0.826E-05 -.344E-05 0.266E-03 -.355E+01 -.136E+02 -.495E+02 0.464E+01 0.174E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.307E-03 0.329E-03 -.799E-04 -.132E+02 0.665E+02 -.154E+03 0.133E+02 -.741E+02 0.153E+03 -.125E+00 0.755E+01 0.197E+01 0.826E-05 -.344E-05 0.266E-03 0.632E+02 -.507E+02 -.211E+03 -.696E+02 0.558E+02 0.213E+03 0.640E+01 -.504E+01 -.225E+01 0.127E-03 -.964E-04 0.369E-03 0.381E+02 0.104E+02 -.456E+01 -.447E+02 -.120E+02 0.549E+00 0.663E+01 0.158E+01 0.398E+01 0.226E-04 -.542E-03 -.322E-03 0.632E+02 -.507E+02 -.211E+03 -.696E+02 0.558E+02 0.213E+03 0.640E+01 -.504E+01 -.225E+01 0.127E-03 -.964E-04 0.369E-03 0.381E+02 0.104E+02 -.456E+01 -.447E+02 -.120E+02 0.549E+00 0.663E+01 0.158E+01 0.398E+01 0.226E-04 -.542E-03 -.322E-03 -.150E+02 0.526E+02 -.245E+03 0.165E+02 -.583E+02 0.251E+03 -.151E+01 0.570E+01 -.605E+01 0.533E-03 -.411E-04 0.402E-03 -.331E+02 0.215E+02 -.566E+01 0.394E+02 -.242E+02 0.171E+01 -.633E+01 0.263E+01 0.391E+01 -.818E-05 -.729E-03 -.247E-03 -.150E+02 0.526E+02 -.245E+03 0.165E+02 -.583E+02 0.251E+03 -.151E+01 0.570E+01 -.605E+01 0.533E-03 -.411E-04 0.402E-03 -.331E+02 0.215E+02 -.566E+01 0.394E+02 -.242E+02 0.171E+01 -.633E+01 0.263E+01 0.391E+01 -.818E-05 -.729E-03 -.247E-03 ----------------------------------------------------------------------------------------------- -.410E+01 0.392E+02 0.150E+03 0.242E-12 0.583E-12 0.126E-11 0.411E+01 -.392E+02 -.150E+03 -.115E-01 -.153E-01 -.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25154 -0.10982 15.13088 0.018702 -0.006454 -0.009177 3.35369 4.84048 15.13088 0.018702 -0.006454 -0.009177 6.96821 9.13001 21.22771 -0.003053 -0.000767 0.001215 3.36298 4.17972 21.22771 -0.003053 -0.000767 0.001215 3.26190 8.20063 19.00711 -0.026528 0.003294 0.021939 3.79671 1.50722 12.62211 0.019110 -0.042327 0.030779 6.86713 3.25034 19.00711 -0.026528 0.003294 0.021939 0.19148 6.45752 12.62211 0.019110 -0.042327 0.030779 0.89918 2.46126 18.77979 0.015953 -0.012064 0.004323 6.29594 7.38372 12.30018 0.015524 -0.006822 -0.014134 4.50442 7.41155 18.77979 0.015953 -0.012064 0.004323 2.69070 2.43343 12.30018 0.015524 -0.006822 -0.014134 3.35589 8.75439 20.47596 0.004589 -0.010612 -0.002008 3.89073 0.34511 11.77260 -0.003897 0.031790 0.012380 6.96113 3.80409 20.47596 0.004589 -0.010612 -0.002008 0.28549 5.29540 11.77260 -0.003897 0.031790 0.012380 3.11905 9.34256 18.13257 -0.000649 -0.010802 0.002486 3.55453 0.99129 14.09590 0.008234 0.016462 -0.027327 6.72429 4.39227 18.13257 -0.000649 -0.010802 0.002486 -0.05070 5.94158 14.09590 0.008234 0.016462 -0.027327 2.09946 7.28156 18.96576 0.008306 -0.000828 0.007113 5.09271 2.28455 12.69507 -0.006120 -0.005859 -0.007796 5.70469 2.33127 18.96576 0.008306 -0.000828 0.007113 1.48747 7.23485 12.69507 -0.006120 -0.005859 -0.007796 1.10779 0.60716 16.57004 0.016961 -0.028326 -0.006815 5.41243 8.78605 14.20390 -0.011671 0.042224 0.065146 4.71302 5.55745 16.57004 0.016961 -0.028326 -0.006815 1.80720 3.83575 14.20390 -0.011671 0.042224 0.065146 1.84217 5.21244 16.62908 0.018748 0.010504 0.002384 4.87365 4.59415 13.88822 0.014061 0.018542 0.009927 5.44741 0.26214 16.62908 0.018748 0.010504 0.002384 1.26841 9.54444 13.88822 0.014061 0.018542 0.009927 0.51647 7.71381 15.87308 0.023580 -0.010680 -0.023589 6.70558 1.89591 14.61956 0.004353 0.012060 -0.018895 4.12170 2.76351 15.87308 0.023580 -0.010680 -0.023589 3.10034 6.84621 14.61956 0.004353 0.012060 -0.018895 1.29141 0.57953 20.65368 -0.048628 0.024701 -0.032903 1.27537 7.88594 22.00851 -0.000065 0.000784 0.009025 4.89665 5.52983 20.65368 -0.048628 0.024701 -0.032903 4.88060 2.93565 22.00851 -0.000065 0.000784 0.009025 1.79874 5.50935 20.78558 0.004094 0.013552 -0.013078 1.85580 2.91072 21.98013 -0.003657 0.021060 0.008208 5.40398 0.55906 20.78558 0.004094 0.013552 -0.013078 5.46104 7.86102 21.98013 -0.003657 0.021060 0.008208 3.46053 5.10301 23.15875 0.002138 0.005575 0.006347 3.31762 3.35243 19.41083 -0.012061 0.015611 -0.003292 7.06576 0.15271 23.15875 0.002138 0.005575 0.006347 6.92286 8.30273 19.41083 -0.012061 0.015611 -0.003292 0.92420 1.34482 17.17762 -0.000864 0.013541 0.011289 5.74023 8.25389 13.36966 0.011757 -0.017661 -0.041381 4.52943 6.29511 17.17762 -0.000864 0.013541 0.011289 2.13500 3.30360 13.36966 0.011757 -0.017661 -0.041381 1.83165 0.09104 16.97419 -0.004276 0.009243 -0.010221 4.72138 9.43526 13.91068 -0.002945 0.007504 -0.004053 5.43689 5.04133 16.97419 -0.004276 0.009243 -0.010221 1.11615 4.48496 13.91068 -0.002945 0.007504 -0.004053 1.11078 4.62916 16.35664 -0.019258 -0.023691 -0.019530 5.72353 5.12505 13.91738 -0.003468 -0.014255 -0.002771 4.71602 9.57945 16.35664 -0.019258 -0.023691 -0.019530 2.11829 0.17475 13.91738 -0.003468 -0.014255 -0.002771 1.45935 6.11909 16.51417 0.005643 -0.010031 0.007792 4.96606 3.83633 13.23792 0.010142 0.002426 0.003131 5.06458 1.16879 16.51417 0.005643 -0.010031 0.007792 1.36082 8.78663 13.23792 0.010142 0.002426 0.003131 1.39129 7.91655 15.46367 -0.018039 -0.014912 0.023628 6.09959 2.00414 13.78152 0.008393 -0.004840 0.022480 4.99653 2.96626 15.46367 -0.018039 -0.014912 0.023628 2.49436 6.95444 13.78152 0.008393 -0.004840 0.022480 0.15701 7.03090 15.16867 -0.000594 0.008216 0.008769 0.32722 2.37833 14.41268 -0.014999 -0.011253 0.006722 3.76224 2.08060 15.16867 -0.000594 0.008216 0.008769 3.93246 7.32863 14.41268 -0.014999 -0.011253 0.006722 1.13430 1.17687 19.85962 -0.000739 -0.019545 0.020649 1.25396 6.94799 21.67670 -0.009543 0.000445 -0.006670 4.73954 6.12717 19.85962 -0.000739 -0.019545 0.020649 4.85919 1.99770 21.67670 -0.009543 0.000445 -0.006670 2.11543 0.05639 20.45340 0.016519 -0.008576 0.001226 2.11781 8.20918 21.58431 0.015285 -0.000085 -0.019394 5.72067 5.00668 20.45340 0.016519 -0.008576 0.001226 5.72305 3.25889 21.58431 0.015285 -0.000085 -0.019394 0.98756 4.97008 20.55987 -0.020563 -0.013588 -0.008302 1.01460 3.20181 21.53675 -0.010616 0.016778 0.013733 4.59279 0.01979 20.55987 -0.020563 -0.013588 -0.008302 4.61984 8.15210 21.53675 -0.010616 0.016778 0.013733 1.96616 6.11141 19.97535 -0.008094 -0.009177 0.001272 1.86824 1.95638 21.71705 -0.004865 -0.009937 -0.020777 5.57139 1.16112 19.97535 -0.008094 -0.009177 0.001272 5.47348 6.90667 21.71705 -0.004865 -0.009937 -0.020777 2.71802 5.66471 23.43875 -0.002414 0.015196 0.004179 2.49261 3.14650 18.90984 0.005824 0.001072 -0.001231 6.32326 0.71441 23.43875 -0.002414 0.015196 0.004179 6.09784 8.09679 18.90984 0.005824 0.001072 -0.001231 0.00478 -0.49430 23.86964 -0.015272 0.001661 -0.008734 0.49946 7.96848 18.91740 0.004962 0.000850 -0.004062 3.61001 4.45600 23.86964 -0.015272 0.001661 -0.008734 4.10469 3.01818 18.91740 0.004962 0.000850 -0.004062 ----------------------------------------------------------------------------------- total drift: -0.001147 -0.004110 0.002030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7649158296 eV energy without entropy= -504.7649158084 energy(sigma->0) = -504.76491582 d Force = 0.3180357E-03[ 0.311E-03, 0.325E-03] d Energy = 0.3286693E-03-0.106E-04 d Force =-0.4736552E+00[-0.473E+00,-0.474E+00] d Ewald =-0.4736556E+00 0.374E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000329 1 .order -0.000318 -0.000325 -0.000311 (g-gl).g = 0.444E-02 g.g = 0.389E-02 gl.gl = 0.238E-02 g(Force) = 0.389E-02 g(Stress)= 0.000E+00 ortho =-0.372E-03 gamma = 1.86799 trial = 0.10184 opt step = 0.40737 (harmonic = 2.33432) maximal distance =0.00332777 next E = -504.768313 (d E = -0.00373) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5203498E-03 (-0.2535060E-01) number of electron 320.0000004 magnetization augmentation part 24.2929196 magnetization free energy = -0.499453757681E+03 energy without entropy= -0.499453757660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4120786E-03 (-0.4655852E-03) number of electron 320.0000004 magnetization augmentation part 24.2929575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 1.0035 free energy = -0.499454169759E+03 energy without entropy= -0.499454169740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2427579E-04 (-0.8203888E-05) number of electron 320.0000004 magnetization augmentation part 24.2929270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 1.0165 1.9330 free energy = -0.499454145483E+03 energy without entropy= -0.499454145466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2385703E-05 (-0.7339197E-05) number of electron 320.0000004 magnetization augmentation part 24.2929270 magnetization free energy = -0.499454143098E+03 energy without entropy= -0.499454143082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6265 2 -41.6265 3 -44.6087 4 -44.6087 5-100.0764 6 -96.0058 7-100.0764 8 -96.0058 9 -79.8493 10 -75.6689 11 -79.8493 12 -75.6689 13 -80.1703 14 -75.2816 15 -80.1703 16 -75.2816 17 -79.4117 18 -76.1415 19 -79.4117 20 -76.1415 21 -79.7581 22 -75.9076 23 -79.7581 24 -75.9076 25 -78.5374 26 -77.0722 27 -78.5374 28 -77.0722 29 -78.3759 30 -76.6470 31 -78.3759 32 -76.6470 33 -77.5197 34 -77.2505 35 -77.5197 36 -77.2505 37 -80.7470 38 -80.7710 39 -80.7470 40 -80.7710 41 -80.7141 42 -80.5572 43 -80.7141 44 -80.5572 45 -81.6664 46 -79.8922 47 -81.6664 48 -79.8922 49 -42.4735 50 -39.3903 51 -42.4735 52 -39.3903 53 -42.3260 54 -40.4933 55 -42.3260 56 -40.4933 57 -42.2864 58 -39.8266 59 -42.2864 60 -39.8266 61 -41.7750 62 -39.7430 63 -41.7750 64 -39.7430 65 -41.3344 66 -39.6945 67 -41.3344 68 -39.6945 69 -39.9759 70 -40.9631 71 -39.9759 72 -40.9631 73 -43.7754 74 -44.2004 75 -43.7754 76 -44.2004 77 -44.0950 78 -44.1849 79 -44.0950 80 -44.1849 81 -44.0326 82 -44.0729 83 -44.0326 84 -44.0729 85 -43.4412 86 -44.0612 87 -43.4412 88 -44.0612 89 -45.5301 90 -43.2729 91 -45.5301 92 -43.2729 93 -45.4858 94 -43.2365 95 -45.4858 96 -43.2365 E-fermi : -1.7153 XC(G=0): -4.2395 alpha+bet : -3.1374 Fermi energy: -1.7152868922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5239 2.00000 2 -28.5061 2.00000 3 -26.3718 2.00000 4 -26.3624 2.00000 5 -25.7330 2.00000 6 -25.6432 2.00000 7 -25.5214 2.00000 8 -25.4466 2.00000 9 -25.4211 2.00000 10 -25.1963 2.00000 11 -25.0672 2.00000 12 -25.0234 2.00000 13 -24.6194 2.00000 14 -24.6111 2.00000 15 -24.4046 2.00000 16 -24.3885 2.00000 17 -24.3822 2.00000 18 -24.3679 2.00000 19 -24.3188 2.00000 20 -24.3091 2.00000 21 -24.1355 2.00000 22 -24.0328 2.00000 23 -23.2991 2.00000 24 -23.2760 2.00000 25 -23.1079 2.00000 26 -23.1064 2.00000 27 -22.1335 2.00000 28 -22.1325 2.00000 29 -21.7963 2.00000 30 -21.7877 2.00000 31 -21.6087 2.00000 32 -21.5274 2.00000 33 -21.2973 2.00000 34 -21.1847 2.00000 35 -20.3513 2.00000 36 -20.2930 2.00000 37 -20.2545 2.00000 38 -20.2247 2.00000 39 -20.0698 2.00000 40 -19.9921 2.00000 41 -14.8353 2.00000 42 -14.4401 2.00000 43 -14.2330 2.00000 44 -14.2100 2.00000 45 -13.8556 2.00000 46 -13.7306 2.00000 47 -13.4696 2.00000 48 -13.1396 2.00000 49 -12.9808 2.00000 50 -12.8640 2.00000 51 -12.8503 2.00000 52 -12.8073 2.00000 53 -12.6033 2.00000 54 -12.5797 2.00000 55 -12.0729 2.00000 56 -11.8433 2.00000 57 -11.7630 2.00000 58 -11.6177 2.00000 59 -11.5626 2.00000 60 -11.3452 2.00000 61 -11.3142 2.00000 62 -11.2214 2.00000 63 -10.9951 2.00000 64 -10.8057 2.00000 65 -10.8026 2.00000 66 -10.7390 2.00000 67 -10.6710 2.00000 68 -10.6708 2.00000 69 -10.5895 2.00000 70 -10.4669 2.00000 71 -10.4199 2.00000 72 -10.2274 2.00000 73 -10.1658 2.00000 74 -10.0529 2.00000 75 -10.0236 2.00000 76 -10.0219 2.00000 77 -9.9477 2.00000 78 -9.7669 2.00000 79 -9.7507 2.00000 80 -9.7486 2.00000 81 -9.7255 2.00000 82 -9.6012 2.00000 83 -9.5997 2.00000 84 -9.4641 2.00000 85 -9.1592 2.00000 86 -8.8770 2.00000 87 -8.7035 2.00000 88 -8.6955 2.00000 89 -8.5108 2.00000 90 -8.4897 2.00000 91 -8.4823 2.00000 92 -8.3608 2.00000 93 -8.3481 2.00000 94 -8.3268 2.00000 95 -8.2034 2.00000 96 -8.1327 2.00000 97 -8.0900 2.00000 98 -8.0433 2.00000 99 -7.9721 2.00000 100 -7.9698 2.00000 101 -7.9111 2.00000 102 -7.9070 2.00000 103 -7.8857 2.00000 104 -7.8370 2.00000 105 -7.8198 2.00000 106 -7.7805 2.00000 107 -7.7510 2.00000 108 -7.7340 2.00000 109 -7.7191 2.00000 110 -7.5237 2.00000 111 -7.4892 2.00000 112 -7.4477 2.00000 113 -7.4451 2.00000 114 -7.2930 2.00000 115 -7.1100 2.00000 116 -6.9182 2.00000 117 -6.7938 2.00000 118 -6.7573 2.00000 119 -6.7453 2.00000 120 -6.7070 2.00000 121 -6.6915 2.00000 122 -6.6774 2.00000 123 -6.4642 2.00000 124 -6.4537 2.00000 125 -6.3290 2.00000 126 -6.3094 2.00000 127 -6.2264 2.00000 128 -6.2254 2.00000 129 -6.1762 2.00000 130 -6.0290 2.00000 131 -6.0263 2.00000 132 -5.9728 2.00000 133 -5.3691 2.00000 134 -5.2949 2.00000 135 -5.2820 2.00000 136 -5.1894 2.00000 137 -4.9973 2.00000 138 -4.9334 2.00000 139 -4.8130 2.00000 140 -4.7316 2.00000 141 -4.4746 2.00000 142 -4.4644 2.00000 143 -4.3953 2.00000 144 -4.2527 2.00000 145 -4.2429 2.00000 146 -4.1226 2.00000 147 -3.9066 2.00000 148 -3.8789 2.00000 149 -3.7854 2.00000 150 -3.7716 2.00000 151 -3.6741 2.00000 152 -3.6526 2.00000 153 -3.5558 2.00000 154 -3.4125 2.00000 155 -2.4321 2.00000 156 -2.3726 2.00000 157 -2.2267 2.00000 158 -2.1239 2.00000 159 -1.9274 2.00000 160 -1.9017 2.00000 161 -1.5328 0.00000 162 -0.3328 0.00000 163 -0.0169 0.00000 164 0.3428 0.00000 165 1.0425 0.00000 166 1.2327 0.00000 167 1.4735 0.00000 168 1.8331 0.00000 169 1.9293 0.00000 170 1.9708 0.00000 171 1.9850 0.00000 172 2.2039 0.00000 173 2.4486 0.00000 174 2.5094 0.00000 175 2.6896 0.00000 176 2.7594 0.00000 177 2.8382 0.00000 178 2.9575 0.00000 179 2.9648 0.00000 180 2.9979 0.00000 181 2.9986 0.00000 182 3.1606 0.00000 183 3.1755 0.00000 184 3.2577 0.00000 185 3.3316 0.00000 186 3.4964 0.00000 187 3.5722 0.00000 188 3.7343 0.00000 189 3.7479 0.00000 190 3.7617 0.00000 191 3.8104 0.00000 192 3.9353 0.00000 193 4.1196 0.00000 194 4.1312 0.00000 195 4.1587 0.00000 196 4.2168 0.00000 197 4.3020 0.00000 198 4.4638 0.00000 199 4.4983 0.00000 200 4.6168 0.00000 201 4.7089 0.00000 202 4.8932 0.00000 203 4.9523 0.00000 204 5.0147 0.00000 205 5.1863 0.00000 206 5.2258 0.00000 207 5.2732 0.00000 208 5.2962 0.00000 209 5.3340 0.00000 210 5.3431 0.00000 211 5.4596 0.00000 212 5.4843 0.00000 213 5.5588 0.00000 214 5.5915 0.00000 215 5.6461 0.00000 216 5.6638 0.00000 217 5.7181 0.00000 218 5.7867 0.00000 219 5.7925 0.00000 220 5.8845 0.00000 221 5.8914 0.00000 222 5.9461 0.00000 223 5.9722 0.00000 224 6.0617 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5172 2.00000 2 -28.5083 2.00000 3 -26.3691 2.00000 4 -26.3644 2.00000 5 -25.7148 2.00000 6 -25.6712 2.00000 7 -25.5012 2.00000 8 -25.4649 2.00000 9 -25.3754 2.00000 10 -25.2631 2.00000 11 -25.0611 2.00000 12 -25.0401 2.00000 13 -24.6771 2.00000 14 -24.6639 2.00000 15 -24.4328 2.00000 16 -24.4193 2.00000 17 -24.3981 2.00000 18 -24.3869 2.00000 19 -24.2066 2.00000 20 -24.1740 2.00000 21 -24.1146 2.00000 22 -24.0372 2.00000 23 -23.2943 2.00000 24 -23.2826 2.00000 25 -23.1078 2.00000 26 -23.1070 2.00000 27 -22.1300 2.00000 28 -22.1290 2.00000 29 -21.8271 2.00000 30 -21.8264 2.00000 31 -21.5620 2.00000 32 -21.5214 2.00000 33 -21.2599 2.00000 34 -21.2068 2.00000 35 -20.3327 2.00000 36 -20.2996 2.00000 37 -20.2602 2.00000 38 -20.2490 2.00000 39 -20.0442 2.00000 40 -20.0057 2.00000 41 -14.8142 2.00000 42 -14.6399 2.00000 43 -14.2280 2.00000 44 -14.2159 2.00000 45 -13.8629 2.00000 46 -13.7835 2.00000 47 -13.3255 2.00000 48 -13.2840 2.00000 49 -13.0940 2.00000 50 -13.0194 2.00000 51 -12.7918 2.00000 52 -12.7592 2.00000 53 -12.5822 2.00000 54 -12.5173 2.00000 55 -11.9790 2.00000 56 -11.9181 2.00000 57 -11.5851 2.00000 58 -11.5106 2.00000 59 -11.4770 2.00000 60 -11.2858 2.00000 61 -11.2562 2.00000 62 -11.2209 2.00000 63 -10.9559 2.00000 64 -10.8357 2.00000 65 -10.8053 2.00000 66 -10.7526 2.00000 67 -10.7043 2.00000 68 -10.6344 2.00000 69 -10.5846 2.00000 70 -10.4925 2.00000 71 -10.2962 2.00000 72 -10.2204 2.00000 73 -10.1117 2.00000 74 -10.0712 2.00000 75 -10.0379 2.00000 76 -9.9790 2.00000 77 -9.9624 2.00000 78 -9.9385 2.00000 79 -9.7601 2.00000 80 -9.7438 2.00000 81 -9.6872 2.00000 82 -9.5828 2.00000 83 -9.5445 2.00000 84 -9.4425 2.00000 85 -9.1045 2.00000 86 -8.8721 2.00000 87 -8.8006 2.00000 88 -8.7119 2.00000 89 -8.5692 2.00000 90 -8.5429 2.00000 91 -8.4011 2.00000 92 -8.3731 2.00000 93 -8.3186 2.00000 94 -8.2784 2.00000 95 -8.2023 2.00000 96 -8.1177 2.00000 97 -8.0754 2.00000 98 -8.0708 2.00000 99 -8.0379 2.00000 100 -8.0365 2.00000 101 -8.0121 2.00000 102 -7.9752 2.00000 103 -7.9325 2.00000 104 -7.8284 2.00000 105 -7.8060 2.00000 106 -7.7544 2.00000 107 -7.7124 2.00000 108 -7.7113 2.00000 109 -7.6576 2.00000 110 -7.5041 2.00000 111 -7.4869 2.00000 112 -7.4729 2.00000 113 -7.4312 2.00000 114 -7.4265 2.00000 115 -7.0540 2.00000 116 -7.0131 2.00000 117 -6.8162 2.00000 118 -6.7997 2.00000 119 -6.7253 2.00000 120 -6.7081 2.00000 121 -6.6597 2.00000 122 -6.6077 2.00000 123 -6.4029 2.00000 124 -6.3815 2.00000 125 -6.3317 2.00000 126 -6.3273 2.00000 127 -6.2703 2.00000 128 -6.2002 2.00000 129 -6.1768 2.00000 130 -6.1497 2.00000 131 -6.0887 2.00000 132 -6.0639 2.00000 133 -5.3593 2.00000 134 -5.3215 2.00000 135 -5.2859 2.00000 136 -5.2020 2.00000 137 -4.9748 2.00000 138 -4.9362 2.00000 139 -4.7973 2.00000 140 -4.7624 2.00000 141 -4.4769 2.00000 142 -4.4658 2.00000 143 -4.3403 2.00000 144 -4.2841 2.00000 145 -4.2478 2.00000 146 -4.1997 2.00000 147 -3.9205 2.00000 148 -3.9135 2.00000 149 -3.7575 2.00000 150 -3.7450 2.00000 151 -3.6733 2.00000 152 -3.6733 2.00000 153 -3.5093 2.00000 154 -3.4382 2.00000 155 -2.4029 2.00000 156 -2.3750 2.00000 157 -2.1974 2.00000 158 -2.1466 2.00000 159 -1.9283 2.00000 160 -1.9162 2.00000 161 -1.1849 0.00000 162 -0.4692 0.00000 163 0.3264 0.00000 164 0.3818 0.00000 165 0.7649 0.00000 166 1.1225 0.00000 167 1.5295 0.00000 168 1.5830 0.00000 169 1.7561 0.00000 170 1.8554 0.00000 171 2.1729 0.00000 172 2.3408 0.00000 173 2.4449 0.00000 174 2.4774 0.00000 175 2.5930 0.00000 176 2.7180 0.00000 177 2.7591 0.00000 178 2.9121 0.00000 179 3.0481 0.00000 180 3.0883 0.00000 181 3.1474 0.00000 182 3.1581 0.00000 183 3.2768 0.00000 184 3.3567 0.00000 185 3.3729 0.00000 186 3.4834 0.00000 187 3.5183 0.00000 188 3.7083 0.00000 189 3.7455 0.00000 190 3.8405 0.00000 191 3.8882 0.00000 192 4.0538 0.00000 193 4.1579 0.00000 194 4.2035 0.00000 195 4.2597 0.00000 196 4.3713 0.00000 197 4.4828 0.00000 198 4.5227 0.00000 199 4.6001 0.00000 200 4.6405 0.00000 201 4.7922 0.00000 202 4.8056 0.00000 203 4.8819 0.00000 204 4.9654 0.00000 205 4.9889 0.00000 206 5.1143 0.00000 207 5.1545 0.00000 208 5.1932 0.00000 209 5.3076 0.00000 210 5.4184 0.00000 211 5.4191 0.00000 212 5.5111 0.00000 213 5.5203 0.00000 214 5.5340 0.00000 215 5.6394 0.00000 216 5.6544 0.00000 217 5.7506 0.00000 218 5.7836 0.00000 219 5.8069 0.00000 220 5.8441 0.00000 221 5.9186 0.00000 222 5.9285 0.00000 223 6.0115 0.00000 224 6.0259 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.5150 2.00000 3 -26.3671 2.00000 4 -26.3671 2.00000 5 -25.6825 2.00000 6 -25.6825 2.00000 7 -25.5417 2.00000 8 -25.5417 2.00000 9 -25.2252 2.00000 10 -25.2252 2.00000 11 -25.0821 2.00000 12 -25.0821 2.00000 13 -24.6135 2.00000 14 -24.6135 2.00000 15 -24.3935 2.00000 16 -24.3935 2.00000 17 -24.3778 2.00000 18 -24.3778 2.00000 19 -24.3149 2.00000 20 -24.3149 2.00000 21 -24.0796 2.00000 22 -24.0796 2.00000 23 -23.2879 2.00000 24 -23.2879 2.00000 25 -23.1073 2.00000 26 -23.1073 2.00000 27 -22.1330 2.00000 28 -22.1330 2.00000 29 -21.7936 2.00000 30 -21.7936 2.00000 31 -21.5656 2.00000 32 -21.5656 2.00000 33 -21.2452 2.00000 34 -21.2452 2.00000 35 -20.3185 2.00000 36 -20.3185 2.00000 37 -20.2387 2.00000 38 -20.2387 2.00000 39 -20.0319 2.00000 40 -20.0319 2.00000 41 -14.6897 2.00000 42 -14.6897 2.00000 43 -14.2225 2.00000 44 -14.2225 2.00000 45 -13.6254 2.00000 46 -13.6254 2.00000 47 -13.4279 2.00000 48 -13.4279 2.00000 49 -12.9237 2.00000 50 -12.9237 2.00000 51 -12.8393 2.00000 52 -12.8393 2.00000 53 -12.6296 2.00000 54 -12.6296 2.00000 55 -11.9114 2.00000 56 -11.9114 2.00000 57 -11.6269 2.00000 58 -11.6269 2.00000 59 -11.4789 2.00000 60 -11.4789 2.00000 61 -11.2926 2.00000 62 -11.2926 2.00000 63 -10.8832 2.00000 64 -10.8832 2.00000 65 -10.7598 2.00000 66 -10.7598 2.00000 67 -10.7298 2.00000 68 -10.7298 2.00000 69 -10.5867 2.00000 70 -10.5867 2.00000 71 -10.2865 2.00000 72 -10.2865 2.00000 73 -10.0897 2.00000 74 -10.0897 2.00000 75 -9.9984 2.00000 76 -9.9984 2.00000 77 -9.8412 2.00000 78 -9.8412 2.00000 79 -9.7233 2.00000 80 -9.7233 2.00000 81 -9.6906 2.00000 82 -9.6906 2.00000 83 -9.5615 2.00000 84 -9.5615 2.00000 85 -8.9734 2.00000 86 -8.9734 2.00000 87 -8.7007 2.00000 88 -8.7007 2.00000 89 -8.5131 2.00000 90 -8.5131 2.00000 91 -8.4469 2.00000 92 -8.4469 2.00000 93 -8.3328 2.00000 94 -8.3328 2.00000 95 -8.1489 2.00000 96 -8.1489 2.00000 97 -8.0609 2.00000 98 -8.0609 2.00000 99 -8.0245 2.00000 100 -8.0245 2.00000 101 -7.9382 2.00000 102 -7.9382 2.00000 103 -7.8498 2.00000 104 -7.8498 2.00000 105 -7.7572 2.00000 106 -7.7572 2.00000 107 -7.7276 2.00000 108 -7.7276 2.00000 109 -7.5408 2.00000 110 -7.5408 2.00000 111 -7.4784 2.00000 112 -7.4784 2.00000 113 -7.4208 2.00000 114 -7.4208 2.00000 115 -7.0617 2.00000 116 -7.0617 2.00000 117 -6.8545 2.00000 118 -6.8545 2.00000 119 -6.7075 2.00000 120 -6.7075 2.00000 121 -6.6586 2.00000 122 -6.6586 2.00000 123 -6.4149 2.00000 124 -6.4149 2.00000 125 -6.3015 2.00000 126 -6.3015 2.00000 127 -6.2039 2.00000 128 -6.2039 2.00000 129 -6.1336 2.00000 130 -6.1336 2.00000 131 -6.0077 2.00000 132 -6.0077 2.00000 133 -5.3017 2.00000 134 -5.3017 2.00000 135 -5.2323 2.00000 136 -5.2323 2.00000 137 -4.9809 2.00000 138 -4.9809 2.00000 139 -4.7683 2.00000 140 -4.7683 2.00000 141 -4.4566 2.00000 142 -4.4566 2.00000 143 -4.2981 2.00000 144 -4.2981 2.00000 145 -4.2313 2.00000 146 -4.2313 2.00000 147 -3.9102 2.00000 148 -3.9102 2.00000 149 -3.7485 2.00000 150 -3.7485 2.00000 151 -3.6912 2.00000 152 -3.6912 2.00000 153 -3.4767 2.00000 154 -3.4767 2.00000 155 -2.3939 2.00000 156 -2.3939 2.00000 157 -2.1749 2.00000 158 -2.1749 2.00000 159 -1.9206 2.00000 160 -1.9206 2.00000 161 -1.1143 0.00000 162 -1.1143 0.00000 163 0.3980 0.00000 164 0.3980 0.00000 165 1.2170 0.00000 166 1.2170 0.00000 167 1.5677 0.00000 168 1.5677 0.00000 169 1.8686 0.00000 170 1.8686 0.00000 171 2.1298 0.00000 172 2.1298 0.00000 173 2.4457 0.00000 174 2.4457 0.00000 175 2.6381 0.00000 176 2.6381 0.00000 177 2.9002 0.00000 178 2.9002 0.00000 179 3.0277 0.00000 180 3.0277 0.00000 181 3.1061 0.00000 182 3.1061 0.00000 183 3.2367 0.00000 184 3.2367 0.00000 185 3.3819 0.00000 186 3.3819 0.00000 187 3.5842 0.00000 188 3.5842 0.00000 189 3.7471 0.00000 190 3.7471 0.00000 191 3.9421 0.00000 192 3.9421 0.00000 193 4.2804 0.00000 194 4.2804 0.00000 195 4.4125 0.00000 196 4.4125 0.00000 197 4.4996 0.00000 198 4.4996 0.00000 199 4.6005 0.00000 200 4.6005 0.00000 201 4.7563 0.00000 202 4.7563 0.00000 203 4.9639 0.00000 204 4.9639 0.00000 205 4.9960 0.00000 206 4.9960 0.00000 207 5.1714 0.00000 208 5.1714 0.00000 209 5.1753 0.00000 210 5.1753 0.00000 211 5.4132 0.00000 212 5.4132 0.00000 213 5.5398 0.00000 214 5.5398 0.00000 215 5.6008 0.00000 216 5.6008 0.00000 217 5.6758 0.00000 218 5.6758 0.00000 219 5.8060 0.00000 220 5.8060 0.00000 221 5.9014 0.00000 222 5.9014 0.00000 223 5.9322 0.00000 224 5.9322 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5129 2.00000 2 -28.5126 2.00000 3 -26.3680 2.00000 4 -26.3653 2.00000 5 -25.6780 2.00000 6 -25.6645 2.00000 7 -25.5651 2.00000 8 -25.5550 2.00000 9 -25.2244 2.00000 10 -25.2024 2.00000 11 -25.1065 2.00000 12 -25.0910 2.00000 13 -24.6801 2.00000 14 -24.6784 2.00000 15 -24.4298 2.00000 16 -24.4179 2.00000 17 -24.3929 2.00000 18 -24.3920 2.00000 19 -24.1932 2.00000 20 -24.1924 2.00000 21 -24.0705 2.00000 22 -24.0685 2.00000 23 -23.2953 2.00000 24 -23.2812 2.00000 25 -23.1091 2.00000 26 -23.1065 2.00000 27 -22.1317 2.00000 28 -22.1275 2.00000 29 -21.8366 2.00000 30 -21.8228 2.00000 31 -21.5481 2.00000 32 -21.5212 2.00000 33 -21.2638 2.00000 34 -21.2111 2.00000 35 -20.3344 2.00000 36 -20.3000 2.00000 37 -20.2543 2.00000 38 -20.2528 2.00000 39 -20.0503 2.00000 40 -19.9994 2.00000 41 -14.7710 2.00000 42 -14.7175 2.00000 43 -14.2321 2.00000 44 -14.2131 2.00000 45 -13.7376 2.00000 46 -13.7240 2.00000 47 -13.4220 2.00000 48 -13.3518 2.00000 49 -13.0921 2.00000 50 -13.0504 2.00000 51 -12.8216 2.00000 52 -12.7459 2.00000 53 -12.5675 2.00000 54 -12.5543 2.00000 55 -11.8542 2.00000 56 -11.7702 2.00000 57 -11.6694 2.00000 58 -11.6442 2.00000 59 -11.4385 2.00000 60 -11.3279 2.00000 61 -11.2933 2.00000 62 -11.1296 2.00000 63 -10.9609 2.00000 64 -10.8587 2.00000 65 -10.7878 2.00000 66 -10.7784 2.00000 67 -10.7220 2.00000 68 -10.6500 2.00000 69 -10.6120 2.00000 70 -10.4624 2.00000 71 -10.2384 2.00000 72 -10.2339 2.00000 73 -10.0807 2.00000 74 -10.0790 2.00000 75 -10.0288 2.00000 76 -9.9661 2.00000 77 -9.9528 2.00000 78 -9.9344 2.00000 79 -9.7243 2.00000 80 -9.6852 2.00000 81 -9.6791 2.00000 82 -9.6650 2.00000 83 -9.5412 2.00000 84 -9.5180 2.00000 85 -9.0510 2.00000 86 -8.9976 2.00000 87 -8.7563 2.00000 88 -8.7392 2.00000 89 -8.6122 2.00000 90 -8.5493 2.00000 91 -8.4014 2.00000 92 -8.3838 2.00000 93 -8.2977 2.00000 94 -8.2765 2.00000 95 -8.1685 2.00000 96 -8.1568 2.00000 97 -8.1143 2.00000 98 -8.0901 2.00000 99 -8.0284 2.00000 100 -8.0150 2.00000 101 -7.9732 2.00000 102 -7.9712 2.00000 103 -7.8891 2.00000 104 -7.8451 2.00000 105 -7.7759 2.00000 106 -7.7542 2.00000 107 -7.6668 2.00000 108 -7.6614 2.00000 109 -7.5595 2.00000 110 -7.5535 2.00000 111 -7.5277 2.00000 112 -7.4508 2.00000 113 -7.4309 2.00000 114 -7.3789 2.00000 115 -7.1504 2.00000 116 -7.0162 2.00000 117 -6.9523 2.00000 118 -6.7518 2.00000 119 -6.7278 2.00000 120 -6.7000 2.00000 121 -6.6483 2.00000 122 -6.6391 2.00000 123 -6.4362 2.00000 124 -6.3798 2.00000 125 -6.3501 2.00000 126 -6.2574 2.00000 127 -6.2482 2.00000 128 -6.2157 2.00000 129 -6.1773 2.00000 130 -6.1517 2.00000 131 -6.0765 2.00000 132 -6.0674 2.00000 133 -5.3825 2.00000 134 -5.3010 2.00000 135 -5.2782 2.00000 136 -5.1764 2.00000 137 -4.9884 2.00000 138 -4.9058 2.00000 139 -4.8053 2.00000 140 -4.8012 2.00000 141 -4.5083 2.00000 142 -4.3954 2.00000 143 -4.3565 2.00000 144 -4.3038 2.00000 145 -4.2276 2.00000 146 -4.2055 2.00000 147 -3.9210 2.00000 148 -3.9069 2.00000 149 -3.8047 2.00000 150 -3.7151 2.00000 151 -3.6837 2.00000 152 -3.6835 2.00000 153 -3.4882 2.00000 154 -3.4368 2.00000 155 -2.4117 2.00000 156 -2.3755 2.00000 157 -2.2063 2.00000 158 -2.1322 2.00000 159 -1.9294 2.00000 160 -1.9108 2.00000 161 -0.9222 0.00000 162 -0.7665 0.00000 163 0.1852 0.00000 164 0.3034 0.00000 165 0.8999 0.00000 166 1.0642 0.00000 167 1.5459 0.00000 168 1.6691 0.00000 169 2.0496 0.00000 170 2.0759 0.00000 171 2.0925 0.00000 172 2.2666 0.00000 173 2.4782 0.00000 174 2.5267 0.00000 175 2.6219 0.00000 176 2.6749 0.00000 177 2.8443 0.00000 178 2.8891 0.00000 179 2.9823 0.00000 180 3.1155 0.00000 181 3.1519 0.00000 182 3.1580 0.00000 183 3.2371 0.00000 184 3.2539 0.00000 185 3.3380 0.00000 186 3.3997 0.00000 187 3.6043 0.00000 188 3.6306 0.00000 189 3.6944 0.00000 190 3.7185 0.00000 191 3.8696 0.00000 192 3.9056 0.00000 193 4.1663 0.00000 194 4.1778 0.00000 195 4.3322 0.00000 196 4.3888 0.00000 197 4.4653 0.00000 198 4.4831 0.00000 199 4.6577 0.00000 200 4.6865 0.00000 201 4.8048 0.00000 202 4.8425 0.00000 203 4.8632 0.00000 204 4.9821 0.00000 205 5.0043 0.00000 206 5.0155 0.00000 207 5.0506 0.00000 208 5.2047 0.00000 209 5.2561 0.00000 210 5.3636 0.00000 211 5.4024 0.00000 212 5.4920 0.00000 213 5.5911 0.00000 214 5.5999 0.00000 215 5.6601 0.00000 216 5.6607 0.00000 217 5.6795 0.00000 218 5.7252 0.00000 219 5.7802 0.00000 220 5.8247 0.00000 221 5.8743 0.00000 222 5.8840 0.00000 223 5.9265 0.00000 224 6.0179 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.016 -0.044 0.014 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.016 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.019 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.016 0.008 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.016 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.019 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.31150 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78639.47065 79011.67232-85547.31074 -397.05257 377.99471 321.05774 Hartree 83410.57976 83737.81985-77784.37681 -203.16998 191.02363 186.35491 E(xc) -1470.64300 -1470.12956 -1473.83494 -0.93019 0.96117 0.89122 Local ************************158965.51774 564.43417 -534.49475 -480.65843 n-local -842.94326 -835.60738 -856.93576 -3.13727 0.67199 1.04902 augment 206.98908 208.95754 220.01181 2.27495 -2.21925 -1.64486 Kinetic 6065.97994 6081.29684 6266.65697 37.83172 -33.36436 -28.29043 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68822 -6.43698 -5.83731 0.06020 -0.14921 0.01183 ------------------------------------------------------------------------------------- Total 3.33889 1.10301 -3.37039 0.31103 0.42393 -1.22899 in kB 2.88214 0.95212 -2.90933 0.26848 0.36593 -1.06087 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 0.203E+01 0.145E+03 -.302E+01 -.148E+01 -.146E+03 -.532E+00 -.584E+00 0.150E+01 -.548E-03 -.141E-03 -.129E-02 0.357E+01 0.203E+01 0.145E+03 -.302E+01 -.148E+01 -.146E+03 -.532E+00 -.584E+00 0.150E+01 -.548E-03 -.141E-03 -.129E-02 -.158E+00 0.357E+00 -.279E+03 -.896E-01 -.983E+00 0.278E+03 0.250E+00 0.637E+00 0.108E+01 0.207E-03 -.541E-03 0.310E-03 -.158E+00 0.357E+00 -.279E+03 -.896E-01 -.983E+00 0.278E+03 0.250E+00 0.637E+00 0.108E+01 0.207E-03 -.541E-03 0.310E-03 -.102E+02 -.738E+01 -.288E+03 0.876E+01 0.886E+01 0.282E+03 0.139E+01 -.147E+01 0.592E+01 0.227E-03 -.452E-03 -.445E-02 0.493E+01 0.336E+01 0.992E+03 -.614E+01 -.619E+01 -.998E+03 0.123E+01 0.284E+01 0.611E+01 0.324E-02 -.682E-02 -.285E-02 -.102E+02 -.738E+01 -.288E+03 0.876E+01 0.886E+01 0.282E+03 0.139E+01 -.147E+01 0.592E+01 0.227E-03 -.452E-03 -.445E-02 0.493E+01 0.336E+01 0.992E+03 -.614E+01 -.619E+01 -.998E+03 0.123E+01 0.284E+01 0.611E+01 0.324E-02 -.682E-02 -.285E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.101E+02 0.140E-02 -.144E-02 -.436E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.254E+02 0.187E+02 0.442E-02 -.891E-03 0.207E-02 -.188E+03 0.109E+03 -.175E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.101E+02 0.140E-02 -.144E-02 -.436E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.338E+02 -.254E+02 0.187E+02 0.442E-02 -.891E-03 0.207E-02 -.160E+02 -.894E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.193E+01 -.109E+02 -.304E+02 0.926E-04 0.187E-03 -.787E-03 -.164E+02 0.234E+03 0.125E+04 0.197E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.328E+02 0.673E-03 -.579E-02 -.596E-02 -.160E+02 -.894E+02 -.856E+03 0.180E+02 0.100E+03 0.887E+03 -.193E+01 -.109E+02 -.304E+02 0.926E-04 0.187E-03 -.787E-03 -.164E+02 0.234E+03 0.125E+04 0.197E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.328E+02 0.673E-03 -.579E-02 -.596E-02 0.872E+01 -.202E+03 0.360E+02 -.114E+02 0.242E+03 -.668E+02 0.271E+01 -.408E+02 0.308E+02 -.118E-02 -.640E-03 -.480E-02 0.599E+02 0.984E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.483E+01 0.132E+02 -.294E+02 -.342E-03 -.522E-03 -.839E-03 0.872E+01 -.202E+03 0.360E+02 -.114E+02 0.242E+03 -.668E+02 0.271E+01 -.408E+02 0.308E+02 -.118E-02 -.640E-03 -.480E-02 0.599E+02 0.984E+02 0.479E+03 -.647E+02 -.112E+03 -.450E+03 0.483E+01 0.132E+02 -.294E+02 -.342E-03 -.522E-03 -.839E-03 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.776E+01 0.222E-02 0.190E-02 -.426E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.714E+01 -.456E-03 0.272E-03 -.396E-03 0.174E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.776E+01 0.222E-02 0.190E-02 -.426E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.340E+02 -.200E+02 0.714E+01 -.456E-03 0.272E-03 -.396E-03 -.517E+01 -.152E+02 0.194E+03 -.102E+02 0.913E+01 -.229E+03 0.154E+02 0.606E+01 0.348E+02 0.139E-02 -.162E-02 -.438E-02 0.160E+02 0.279E+02 0.592E+03 -.689E+01 -.391E+02 -.565E+03 -.914E+01 0.112E+02 -.267E+02 0.388E-03 0.978E-03 -.129E-02 -.517E+01 -.152E+02 0.194E+03 -.102E+02 0.913E+01 -.229E+03 0.154E+02 0.606E+01 0.348E+02 0.139E-02 -.162E-02 -.438E-02 0.160E+02 0.279E+02 0.592E+03 -.689E+01 -.391E+02 -.565E+03 -.914E+01 0.112E+02 -.267E+02 0.388E-03 0.978E-03 -.129E-02 -.384E+02 0.408E+02 0.945E+02 0.746E+02 -.494E+02 -.761E+02 -.363E+02 0.855E+01 -.185E+02 0.932E-03 -.451E-02 -.595E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.685E+01 -.119E+02 0.215E-02 0.281E-03 -.152E-02 -.384E+02 0.408E+02 0.945E+02 0.746E+02 -.494E+02 -.761E+02 -.363E+02 0.855E+01 -.185E+02 0.932E-03 -.451E-02 -.595E-02 0.442E+02 -.549E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.226E+02 -.685E+01 -.119E+02 0.215E-02 0.281E-03 -.152E-02 0.552E+02 -.295E+02 0.169E+03 -.753E+02 0.379E+02 -.137E+03 0.201E+02 -.840E+01 -.317E+02 -.154E-02 0.156E-02 -.487E-02 -.571E+02 -.879E+01 0.523E+03 0.436E+02 -.415E+01 -.496E+03 0.135E+02 0.130E+02 -.265E+02 -.159E-03 0.354E-03 -.314E-02 0.552E+02 -.295E+02 0.169E+03 -.753E+02 0.379E+02 -.137E+03 0.201E+02 -.840E+01 -.317E+02 -.154E-02 0.156E-02 -.487E-02 -.571E+02 -.879E+01 0.523E+03 0.436E+02 -.415E+01 -.496E+03 0.135E+02 0.130E+02 -.265E+02 -.159E-03 0.354E-03 -.314E-02 0.468E+01 -.797E+01 -.753E+03 -.224E+02 0.917E+01 0.782E+03 0.176E+02 -.117E+01 -.282E+02 -.800E-03 0.698E-03 -.939E-03 0.312E+02 0.814E+01 -.108E+04 -.525E+02 0.807E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 -.146E-02 -.419E-03 0.311E-02 0.468E+01 -.797E+01 -.753E+03 -.224E+02 0.917E+01 0.782E+03 0.176E+02 -.117E+01 -.282E+02 -.800E-03 0.698E-03 -.939E-03 0.312E+02 0.814E+01 -.108E+04 -.525E+02 0.807E+01 0.111E+04 0.213E+02 -.162E+02 -.275E+02 -.146E-02 -.419E-03 0.311E-02 0.169E+01 0.170E+01 -.787E+03 0.149E+02 0.751E+00 0.814E+03 -.167E+02 -.242E+01 -.267E+02 -.297E-02 -.129E-02 -.222E-02 -.316E+02 0.913E+01 -.108E+04 0.532E+02 0.894E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 0.209E-04 -.509E-03 0.256E-02 0.169E+01 0.170E+01 -.787E+03 0.149E+02 0.751E+00 0.814E+03 -.167E+02 -.242E+01 -.267E+02 -.297E-02 -.129E-02 -.222E-02 -.316E+02 0.913E+01 -.108E+04 0.532E+02 0.894E+01 0.110E+04 -.216E+02 -.181E+02 -.268E+02 0.209E-04 -.509E-03 0.256E-02 -.300E+02 -.350E+02 -.110E+04 0.550E+02 0.414E+02 0.107E+04 -.250E+02 -.643E+01 0.335E+02 -.200E-02 0.116E-02 0.531E-02 0.555E+01 -.970E+01 -.396E+03 -.430E+01 0.245E+02 0.421E+03 -.125E+01 -.148E+02 -.248E+02 -.121E-02 0.406E-03 -.216E-02 -.300E+02 -.350E+02 -.110E+04 0.550E+02 0.414E+02 0.107E+04 -.250E+02 -.643E+01 0.335E+02 -.200E-02 0.116E-02 0.531E-02 0.555E+01 -.970E+01 -.396E+03 -.430E+01 0.245E+02 0.421E+03 -.125E+01 -.148E+02 -.248E+02 -.121E-02 0.406E-03 -.216E-02 0.929E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.642E+01 -.507E+01 -.124E-03 0.518E-03 -.518E-03 0.102E+01 0.121E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.292E+01 0.458E+01 -.393E-03 0.707E-03 0.639E-03 0.929E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.642E+01 -.507E+01 -.124E-03 0.518E-03 -.518E-03 0.102E+01 0.121E+02 0.173E+03 0.755E+00 -.150E+02 -.178E+03 -.177E+01 0.292E+01 0.458E+01 -.393E-03 0.707E-03 0.639E-03 -.496E+02 0.318E+02 -.453E+01 0.558E+02 -.363E+02 0.780E+01 -.616E+01 0.448E+01 -.325E+01 0.262E-03 -.226E-03 -.773E-03 0.413E+02 -.237E+02 0.135E+03 -.467E+02 0.287E+02 -.137E+03 0.542E+01 -.504E+01 0.220E+01 -.155E-03 -.328E-04 -.423E-03 -.496E+02 0.318E+02 -.453E+01 0.558E+02 -.363E+02 0.780E+01 -.616E+01 0.448E+01 -.325E+01 0.262E-03 -.226E-03 -.773E-03 0.413E+02 -.237E+02 0.135E+03 -.467E+02 0.287E+02 -.137E+03 0.542E+01 -.504E+01 0.220E+01 -.155E-03 -.328E-04 -.423E-03 0.566E+02 0.518E+02 0.518E+02 -.628E+02 -.570E+02 -.541E+02 0.618E+01 0.513E+01 0.234E+01 0.776E-03 0.317E-03 -.813E-03 -.348E+02 -.244E+02 0.114E+03 0.409E+02 0.282E+02 -.113E+03 -.606E+01 -.388E+01 -.261E+00 0.421E-03 -.899E-05 -.397E-03 0.566E+02 0.518E+02 0.518E+02 -.628E+02 -.570E+02 -.541E+02 0.618E+01 0.513E+01 0.234E+01 0.776E-03 0.317E-03 -.813E-03 -.348E+02 -.244E+02 0.114E+03 0.409E+02 0.282E+02 -.113E+03 -.606E+01 -.388E+01 -.261E+00 0.421E-03 -.899E-05 -.397E-03 0.248E+02 -.572E+02 0.246E+02 -.277E+02 0.644E+02 -.254E+02 0.290E+01 -.724E+01 0.825E+00 0.181E-03 -.498E-03 -.997E-03 -.855E+01 0.218E+02 0.190E+03 0.914E+01 -.272E+02 -.195E+03 -.567E+00 0.543E+01 0.477E+01 0.274E-03 -.911E-04 -.368E-03 0.248E+02 -.572E+02 0.246E+02 -.277E+02 0.644E+02 -.254E+02 0.290E+01 -.724E+01 0.825E+00 0.181E-03 -.498E-03 -.997E-03 -.855E+01 0.218E+02 0.190E+03 0.914E+01 -.272E+02 -.195E+03 -.567E+00 0.543E+01 0.477E+01 0.274E-03 -.911E-04 -.368E-03 -.670E+02 -.211E+02 0.763E+02 0.741E+02 0.227E+02 -.795E+02 -.707E+01 -.167E+01 0.328E+01 -.261E-03 0.240E-04 -.649E-03 0.136E+01 -.252E+01 0.163E+03 -.475E+01 0.307E+01 -.167E+03 0.342E+01 -.546E+00 0.471E+01 0.238E-03 0.230E-04 0.926E-05 -.670E+02 -.211E+02 0.763E+02 0.741E+02 0.227E+02 -.795E+02 -.707E+01 -.167E+01 0.328E+01 -.261E-03 0.240E-04 -.649E-03 0.136E+01 -.252E+01 0.163E+03 -.475E+01 0.307E+01 -.167E+03 0.342E+01 -.546E+00 0.471E+01 0.238E-03 0.230E-04 0.926E-05 0.297E+02 0.261E+02 0.820E+02 -.319E+02 -.299E+02 -.857E+02 0.216E+01 0.379E+01 0.380E+01 -.105E-03 0.176E-03 -.585E-03 -.594E+02 -.334E+02 0.114E+03 0.663E+02 0.374E+02 -.116E+03 -.683E+01 -.396E+01 0.159E+01 -.259E-03 0.121E-03 -.353E-03 0.297E+02 0.261E+02 0.820E+02 -.319E+02 -.299E+02 -.857E+02 0.216E+01 0.379E+01 0.380E+01 -.105E-03 0.176E-03 -.585E-03 -.594E+02 -.334E+02 0.114E+03 0.663E+02 0.374E+02 -.116E+03 -.683E+01 -.396E+01 0.159E+01 -.259E-03 0.121E-03 -.353E-03 0.323E+01 -.218E+02 -.402E+02 -.441E+01 0.261E+02 0.345E+02 0.119E+01 -.433E+01 0.568E+01 0.115E-03 0.196E-03 -.431E-03 0.149E+02 0.627E+02 -.149E+03 -.151E+02 -.699E+02 0.147E+03 0.233E+00 0.720E+01 0.245E+01 -.213E-03 0.806E-03 0.678E-03 0.323E+01 -.218E+02 -.402E+02 -.441E+01 0.261E+02 0.345E+02 0.119E+01 -.433E+01 0.568E+01 0.115E-03 0.196E-03 -.431E-03 0.149E+02 0.627E+02 -.149E+03 -.151E+02 -.699E+02 0.147E+03 0.233E+00 0.720E+01 0.245E+01 -.213E-03 0.806E-03 0.678E-03 -.488E+02 0.130E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.621E+01 0.393E+01 0.141E+01 0.244E-04 0.166E-03 -.204E-03 -.523E+02 -.205E+02 -.149E+03 0.587E+02 0.230E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 -.324E-03 -.193E-03 0.606E-03 -.488E+02 0.130E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.621E+01 0.393E+01 0.141E+01 0.244E-04 0.166E-03 -.204E-03 -.523E+02 -.205E+02 -.149E+03 0.587E+02 0.230E+02 0.146E+03 -.638E+01 -.252E+01 0.311E+01 -.324E-03 -.193E-03 0.606E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 -.705E-03 -.554E-03 -.315E-03 0.517E+02 -.168E+02 -.144E+03 -.582E+02 0.191E+02 0.141E+03 0.646E+01 -.230E+01 0.330E+01 0.886E-04 -.182E-03 0.384E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.396E+01 0.159E+01 -.705E-03 -.554E-03 -.315E-03 0.517E+02 -.168E+02 -.144E+03 -.582E+02 0.191E+02 0.141E+03 0.646E+01 -.230E+01 0.330E+01 0.886E-04 -.182E-03 0.384E-03 -.352E+01 -.137E+02 -.495E+02 0.461E+01 0.175E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.758E-04 0.454E-03 -.108E-02 -.132E+02 0.665E+02 -.154E+03 0.133E+02 -.740E+02 0.152E+03 -.120E+00 0.755E+01 0.198E+01 0.979E-04 0.228E-03 0.396E-03 -.352E+01 -.137E+02 -.495E+02 0.461E+01 0.175E+02 0.443E+02 -.112E+01 -.379E+01 0.515E+01 0.758E-04 0.454E-03 -.108E-02 -.132E+02 0.665E+02 -.154E+03 0.133E+02 -.740E+02 0.152E+03 -.120E+00 0.755E+01 0.198E+01 0.979E-04 0.228E-03 0.396E-03 0.630E+02 -.509E+02 -.211E+03 -.694E+02 0.560E+02 0.213E+03 0.638E+01 -.505E+01 -.225E+01 -.300E-03 0.303E-04 0.850E-03 0.381E+02 0.104E+02 -.451E+01 -.447E+02 -.120E+02 0.487E+00 0.663E+01 0.158E+01 0.398E+01 -.245E-03 -.101E-03 -.618E-03 0.630E+02 -.509E+02 -.211E+03 -.694E+02 0.560E+02 0.213E+03 0.638E+01 -.505E+01 -.225E+01 -.300E-03 0.303E-04 0.850E-03 0.381E+02 0.104E+02 -.451E+01 -.447E+02 -.120E+02 0.487E+00 0.663E+01 0.158E+01 0.398E+01 -.245E-03 -.101E-03 -.618E-03 -.149E+02 0.526E+02 -.245E+03 0.163E+02 -.583E+02 0.251E+03 -.150E+01 0.571E+01 -.606E+01 0.156E-03 -.283E-03 0.100E-02 -.331E+02 0.215E+02 -.572E+01 0.394E+02 -.242E+02 0.179E+01 -.633E+01 0.263E+01 0.391E+01 -.756E-04 -.735E-05 -.657E-03 -.149E+02 0.526E+02 -.245E+03 0.163E+02 -.583E+02 0.251E+03 -.150E+01 0.571E+01 -.606E+01 0.156E-03 -.283E-03 0.100E-02 -.331E+02 0.215E+02 -.572E+01 0.394E+02 -.242E+02 0.179E+01 -.633E+01 0.263E+01 0.391E+01 -.756E-04 -.735E-05 -.657E-03 ----------------------------------------------------------------------------------------------- -.448E+01 0.389E+02 0.150E+03 -.284E-13 -.995E-13 -.345E-12 0.447E+01 -.389E+02 -.150E+03 0.853E-02 -.324E-01 -.954E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.25026 -0.11060 15.13094 0.017223 -0.003800 -0.004842 3.35497 4.83969 15.13094 0.017223 -0.003800 -0.004842 6.96692 9.12998 21.22771 0.000729 0.002551 0.001982 3.36169 4.17968 21.22771 0.000729 0.002551 0.001982 3.26203 8.20054 19.00674 -0.012140 0.010268 0.034719 3.79687 1.50667 12.62192 0.027500 0.005000 0.040996 6.86727 3.25025 19.00674 -0.012140 0.010268 0.034719 0.19164 6.45696 12.62192 0.027500 0.005000 0.040996 0.89946 2.46086 18.77999 0.007801 -0.001544 0.005751 6.29679 7.38437 12.30062 0.010013 -0.020223 -0.020047 4.50470 7.41116 18.77999 0.007801 -0.001544 0.005751 2.69155 2.43408 12.30062 0.010013 -0.020223 -0.020047 3.35508 8.75466 20.47595 0.011599 -0.014035 -0.009479 3.89077 0.34529 11.77170 -0.005156 0.022761 0.017280 6.96032 3.80437 20.47595 0.011599 -0.014035 -0.009479 0.28553 5.29559 11.77170 -0.005156 0.022761 0.017280 3.11912 9.34233 18.13226 0.005223 -0.005046 -0.001017 3.55494 0.99181 14.09616 0.008539 0.001114 -0.035497 6.72435 4.39203 18.13226 0.005223 -0.005046 -0.001017 -0.05030 5.94210 14.09616 0.008539 0.001114 -0.035497 2.09986 7.28204 18.96533 -0.013459 -0.019135 0.005606 5.09281 2.28477 12.69521 -0.006971 -0.019857 -0.009049 5.70510 2.33174 18.96533 -0.013459 -0.019135 0.005606 1.48757 7.23507 12.69521 -0.006971 -0.019857 -0.009049 1.10813 0.60638 16.57101 0.007395 -0.014318 -0.009544 5.41304 8.78659 14.20367 -0.022478 0.051712 0.074375 4.71336 5.55668 16.57101 0.007395 -0.014318 -0.009544 1.80781 3.83630 14.20367 -0.022478 0.051712 0.074375 1.84274 5.21087 16.62923 0.010666 -0.007685 -0.002917 4.87463 4.59424 13.88850 0.008042 0.006763 0.001522 5.44797 0.26057 16.62923 0.010666 -0.007685 -0.002917 1.26940 9.54453 13.88850 0.008042 0.006763 0.001522 0.51626 7.71428 15.87351 0.023352 -0.017947 -0.033202 6.70576 1.89534 14.61977 0.001462 0.010232 -0.011359 4.12150 2.76398 15.87351 0.023352 -0.017947 -0.033202 3.10052 6.84563 14.61977 0.001462 0.010232 -0.011359 1.29007 0.57864 20.65319 -0.034987 0.024262 -0.023231 1.27490 7.88606 22.00879 0.001376 0.013665 0.011904 4.89531 5.52893 20.65319 -0.034987 0.024262 -0.023231 4.88013 2.93576 22.00879 0.001376 0.013665 0.011904 1.79757 5.50940 20.78473 0.003381 0.010928 -0.010668 1.85587 2.91016 21.98011 -0.006163 0.023196 0.007148 5.40281 0.55910 20.78473 0.003381 0.010928 -0.010668 5.46111 7.86045 21.98011 -0.006163 0.023196 0.007148 3.45958 5.10312 23.15927 -0.003468 0.014471 0.000708 3.31753 3.35359 19.41041 0.000139 0.007609 -0.008118 7.06481 0.15282 23.15927 -0.003468 0.014471 0.000708 6.92276 8.30389 19.41041 0.000139 0.007609 -0.008118 0.92547 1.34445 17.17862 -0.000437 0.008216 0.006295 5.74064 8.25436 13.36990 0.014305 -0.022529 -0.049807 4.53071 6.29474 17.17862 -0.000437 0.008216 0.006295 2.13540 3.30407 13.36990 0.014305 -0.022529 -0.049807 1.83228 0.09045 16.97439 0.002956 0.003970 -0.006236 4.72211 9.43631 13.91070 0.002234 0.001398 -0.002328 5.43752 5.04075 16.97439 0.002956 0.003970 -0.006236 1.11688 4.48602 13.91070 0.002234 0.001398 -0.002328 1.11165 4.62808 16.35353 -0.007766 -0.012485 -0.013735 5.72457 5.12440 13.91702 0.003667 -0.004333 0.002356 4.71688 9.57837 16.35353 -0.007766 -0.012485 -0.013735 2.11934 0.17411 13.91702 0.003667 -0.004333 0.002356 1.46076 6.11749 16.51495 -0.000413 0.001325 0.006936 4.96720 3.83615 13.23838 0.004681 0.001144 0.003978 5.06600 1.16720 16.51495 -0.000413 0.001325 0.006936 1.36196 8.78645 13.23838 0.004681 0.001144 0.003978 1.39140 7.91592 15.46407 -0.019817 -0.015848 0.025971 6.09947 2.00369 13.78219 0.006312 -0.004054 0.015857 4.99664 2.96563 15.46407 -0.019817 -0.015848 0.025971 2.49423 6.95398 13.78219 0.006312 -0.004054 0.015857 0.15666 7.03079 15.16932 0.003524 0.015264 0.013108 0.32692 2.37838 14.41308 -0.010589 -0.009699 0.004414 3.76190 2.08049 15.16932 0.003524 0.015264 0.013108 3.93216 7.32868 14.41308 -0.010589 -0.009699 0.004414 1.13345 1.17650 19.85969 -0.002037 -0.017363 0.013289 1.25296 6.94856 21.67686 -0.008913 -0.012222 -0.011066 4.73868 6.12680 19.85969 -0.002037 -0.017363 0.013289 4.85819 1.99826 21.67686 -0.008913 -0.012222 -0.011066 2.11457 0.05563 20.45331 0.009807 -0.005243 0.001912 2.11744 8.20924 21.58465 0.013059 -0.000962 -0.020019 5.71980 5.00592 20.45331 0.009807 -0.005243 0.001912 5.72268 3.25895 21.58465 0.013059 -0.000962 -0.020019 0.98619 4.97017 20.55885 -0.016573 -0.012031 -0.005262 1.01445 3.20244 21.53804 -0.012167 0.015867 0.012504 4.59142 0.01988 20.55885 -0.016573 -0.012031 -0.005262 4.61968 8.15273 21.53804 -0.012167 0.015867 0.012504 1.96499 6.11157 19.97473 -0.005760 -0.010025 0.002226 1.86765 1.95628 21.71525 -0.005027 -0.012436 -0.019591 5.57022 1.16128 19.97473 -0.005760 -0.010025 0.002226 5.47289 6.90657 21.71525 -0.005027 -0.012436 -0.019591 2.71885 5.66720 23.43973 0.003384 0.010943 0.000862 2.49279 3.14787 18.90896 0.006274 -0.000752 -0.002273 6.32409 0.71691 23.43973 0.003384 0.010943 0.000862 6.09803 8.09816 18.90896 0.006274 -0.000752 -0.002273 0.00266 -0.49404 23.87032 -0.013726 -0.003562 -0.003643 0.49995 7.96976 18.91725 -0.006594 0.004471 0.001231 3.60790 4.45626 23.87032 -0.013726 -0.003562 -0.003643 4.10519 3.01947 18.91725 -0.006594 0.004471 0.001231 ----------------------------------------------------------------------------------- total drift: -0.000921 -0.004086 -0.004126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7656470286 eV energy without entropy= -504.7656470127 energy(sigma->0) = -504.76564702 d Force = 0.6957957E-03[ 0.459E-03, 0.933E-03] d Energy = 0.7311990E-03-0.354E-04 d Force =-0.1417052E+01[-0.141E+01,-0.142E+01] d Ewald =-0.1417052E+01-0.507E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9158301E-03 (-0.1020587E+00) number of electron 320.0000005 magnetization augmentation part 24.2931911 magnetization free energy = -0.499453229653E+03 energy without entropy= -0.499453229636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1706396E-02 (-0.1913030E-02) number of electron 320.0000005 magnetization augmentation part 24.2933825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.499454936049E+03 energy without entropy= -0.499454936034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1034344E-03 (-0.3271509E-04) number of electron 320.0000005 magnetization augmentation part 24.2932444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 1.0091 1.9264 free energy = -0.499454832615E+03 energy without entropy= -0.499454832601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1208279E-04 (-0.2922955E-04) number of electron 320.0000005 magnetization augmentation part 24.2932736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.2433 0.9602 0.9602 free energy = -0.499454820532E+03 energy without entropy= -0.499454820521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8821880E-06 (-0.5272742E-05) number of electron 320.0000005 magnetization augmentation part 24.2932736 magnetization free energy = -0.499454821414E+03 energy without entropy= -0.499454821404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6260 2 -41.6260 3 -44.6049 4 -44.6049 5-100.0721 6 -96.0094 7-100.0721 8 -96.0094 9 -79.8462 10 -75.6632 11 -79.8462 12 -75.6632 13 -80.1621 14 -75.2999 15 -80.1621 16 -75.2999 17 -79.4086 18 -76.1483 19 -79.4086 20 -76.1483 21 -79.7574 22 -75.9003 23 -79.7574 24 -75.9003 25 -78.5342 26 -77.0767 27 -78.5342 28 -77.0767 29 -78.3789 30 -76.6504 31 -78.3789 32 -76.6504 33 -77.5200 34 -77.2543 35 -77.5200 36 -77.2543 37 -80.7401 38 -80.7684 39 -80.7401 40 -80.7684 41 -80.7046 42 -80.5601 43 -80.7046 44 -80.5601 45 -81.6625 46 -79.8875 47 -81.6625 48 -79.8875 49 -42.4675 50 -39.3993 51 -42.4675 52 -39.3993 53 -42.3274 54 -40.4955 55 -42.3274 56 -40.4955 57 -42.2772 58 -39.8383 59 -42.2772 60 -39.8383 61 -41.7907 62 -39.7416 63 -41.7907 64 -39.7416 65 -41.3345 66 -39.6980 67 -41.3345 68 -39.6980 69 -39.9739 70 -40.9707 71 -39.9739 72 -40.9707 73 -43.7735 74 -44.2053 75 -43.7735 76 -44.2053 77 -44.0823 78 -44.1796 79 -44.0823 80 -44.1796 81 -44.0192 82 -44.0760 83 -44.0192 84 -44.0760 85 -43.4376 86 -44.0609 87 -43.4376 88 -44.0609 89 -45.5225 90 -43.2695 91 -45.5225 92 -43.2695 93 -45.4863 94 -43.2273 95 -45.4863 96 -43.2273 E-fermi : -1.7165 XC(G=0): -4.2402 alpha+bet : -3.1374 Fermi energy: -1.7165290365 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5217 2.00000 2 -28.5040 2.00000 3 -26.3674 2.00000 4 -26.3580 2.00000 5 -25.7291 2.00000 6 -25.6388 2.00000 7 -25.5164 2.00000 8 -25.4430 2.00000 9 -25.4184 2.00000 10 -25.1918 2.00000 11 -25.0646 2.00000 12 -25.0212 2.00000 13 -24.6142 2.00000 14 -24.6061 2.00000 15 -24.4054 2.00000 16 -24.3868 2.00000 17 -24.3829 2.00000 18 -24.3646 2.00000 19 -24.3183 2.00000 20 -24.3091 2.00000 21 -24.1260 2.00000 22 -24.0239 2.00000 23 -23.2971 2.00000 24 -23.2737 2.00000 25 -23.1097 2.00000 26 -23.1080 2.00000 27 -22.1332 2.00000 28 -22.1319 2.00000 29 -21.8006 2.00000 30 -21.7920 2.00000 31 -21.6137 2.00000 32 -21.5321 2.00000 33 -21.3028 2.00000 34 -21.1913 2.00000 35 -20.3570 2.00000 36 -20.3046 2.00000 37 -20.2451 2.00000 38 -20.2168 2.00000 39 -20.0796 2.00000 40 -19.9956 2.00000 41 -14.8301 2.00000 42 -14.4348 2.00000 43 -14.2284 2.00000 44 -14.2055 2.00000 45 -13.8500 2.00000 46 -13.7265 2.00000 47 -13.4648 2.00000 48 -13.1382 2.00000 49 -12.9785 2.00000 50 -12.8586 2.00000 51 -12.8465 2.00000 52 -12.8022 2.00000 53 -12.6016 2.00000 54 -12.5774 2.00000 55 -12.0693 2.00000 56 -11.8406 2.00000 57 -11.7582 2.00000 58 -11.6156 2.00000 59 -11.5595 2.00000 60 -11.3423 2.00000 61 -11.3108 2.00000 62 -11.2175 2.00000 63 -10.9965 2.00000 64 -10.8093 2.00000 65 -10.8028 2.00000 66 -10.7345 2.00000 67 -10.6728 2.00000 68 -10.6709 2.00000 69 -10.5858 2.00000 70 -10.4635 2.00000 71 -10.4143 2.00000 72 -10.2229 2.00000 73 -10.1648 2.00000 74 -10.0500 2.00000 75 -10.0245 2.00000 76 -10.0186 2.00000 77 -9.9490 2.00000 78 -9.7719 2.00000 79 -9.7451 2.00000 80 -9.7430 2.00000 81 -9.7297 2.00000 82 -9.6017 2.00000 83 -9.5974 2.00000 84 -9.4623 2.00000 85 -9.1623 2.00000 86 -8.8755 2.00000 87 -8.7049 2.00000 88 -8.6921 2.00000 89 -8.5066 2.00000 90 -8.4868 2.00000 91 -8.4802 2.00000 92 -8.3564 2.00000 93 -8.3449 2.00000 94 -8.3218 2.00000 95 -8.1990 2.00000 96 -8.1343 2.00000 97 -8.0881 2.00000 98 -8.0447 2.00000 99 -7.9676 2.00000 100 -7.9660 2.00000 101 -7.9086 2.00000 102 -7.9030 2.00000 103 -7.8810 2.00000 104 -7.8335 2.00000 105 -7.8140 2.00000 106 -7.7824 2.00000 107 -7.7456 2.00000 108 -7.7315 2.00000 109 -7.7159 2.00000 110 -7.5239 2.00000 111 -7.4867 2.00000 112 -7.4478 2.00000 113 -7.4451 2.00000 114 -7.2922 2.00000 115 -7.1117 2.00000 116 -6.9190 2.00000 117 -6.7967 2.00000 118 -6.7634 2.00000 119 -6.7499 2.00000 120 -6.7054 2.00000 121 -6.6948 2.00000 122 -6.6728 2.00000 123 -6.4672 2.00000 124 -6.4591 2.00000 125 -6.3274 2.00000 126 -6.3098 2.00000 127 -6.2248 2.00000 128 -6.2223 2.00000 129 -6.1730 2.00000 130 -6.0299 2.00000 131 -6.0269 2.00000 132 -5.9707 2.00000 133 -5.3665 2.00000 134 -5.2959 2.00000 135 -5.2803 2.00000 136 -5.1891 2.00000 137 -4.9998 2.00000 138 -4.9352 2.00000 139 -4.8166 2.00000 140 -4.7343 2.00000 141 -4.4772 2.00000 142 -4.4664 2.00000 143 -4.3981 2.00000 144 -4.2550 2.00000 145 -4.2441 2.00000 146 -4.1261 2.00000 147 -3.9105 2.00000 148 -3.8816 2.00000 149 -3.7854 2.00000 150 -3.7735 2.00000 151 -3.6735 2.00000 152 -3.6575 2.00000 153 -3.5596 2.00000 154 -3.4164 2.00000 155 -2.4306 2.00000 156 -2.3702 2.00000 157 -2.2389 2.00000 158 -2.1337 2.00000 159 -1.9314 2.00000 160 -1.9058 2.00000 161 -1.5311 0.00000 162 -0.3302 0.00000 163 -0.0154 0.00000 164 0.3437 0.00000 165 1.0421 0.00000 166 1.2331 0.00000 167 1.4755 0.00000 168 1.8304 0.00000 169 1.9322 0.00000 170 1.9716 0.00000 171 1.9855 0.00000 172 2.2030 0.00000 173 2.4503 0.00000 174 2.5098 0.00000 175 2.6916 0.00000 176 2.7592 0.00000 177 2.8400 0.00000 178 2.9606 0.00000 179 2.9626 0.00000 180 3.0001 0.00000 181 3.0060 0.00000 182 3.1640 0.00000 183 3.1807 0.00000 184 3.2563 0.00000 185 3.3375 0.00000 186 3.4953 0.00000 187 3.5753 0.00000 188 3.7265 0.00000 189 3.7513 0.00000 190 3.7617 0.00000 191 3.8124 0.00000 192 3.9383 0.00000 193 4.1192 0.00000 194 4.1348 0.00000 195 4.1594 0.00000 196 4.2170 0.00000 197 4.3020 0.00000 198 4.4655 0.00000 199 4.4943 0.00000 200 4.6177 0.00000 201 4.7112 0.00000 202 4.8893 0.00000 203 4.9515 0.00000 204 5.0129 0.00000 205 5.1862 0.00000 206 5.2280 0.00000 207 5.2747 0.00000 208 5.2969 0.00000 209 5.3367 0.00000 210 5.3416 0.00000 211 5.4600 0.00000 212 5.4836 0.00000 213 5.5606 0.00000 214 5.5920 0.00000 215 5.6449 0.00000 216 5.6631 0.00000 217 5.7201 0.00000 218 5.7850 0.00000 219 5.7966 0.00000 220 5.8868 0.00000 221 5.8905 0.00000 222 5.9404 0.00000 223 5.9725 0.00000 224 6.0576 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5151 2.00000 2 -28.5062 2.00000 3 -26.3646 2.00000 4 -26.3600 2.00000 5 -25.7108 2.00000 6 -25.6669 2.00000 7 -25.4968 2.00000 8 -25.4612 2.00000 9 -25.3720 2.00000 10 -25.2590 2.00000 11 -25.0586 2.00000 12 -25.0379 2.00000 13 -24.6721 2.00000 14 -24.6588 2.00000 15 -24.4323 2.00000 16 -24.4185 2.00000 17 -24.3988 2.00000 18 -24.3877 2.00000 19 -24.2031 2.00000 20 -24.1715 2.00000 21 -24.1058 2.00000 22 -24.0295 2.00000 23 -23.2923 2.00000 24 -23.2805 2.00000 25 -23.1095 2.00000 26 -23.1086 2.00000 27 -22.1295 2.00000 28 -22.1284 2.00000 29 -21.8311 2.00000 30 -21.8305 2.00000 31 -21.5674 2.00000 32 -21.5266 2.00000 33 -21.2659 2.00000 34 -21.2133 2.00000 35 -20.3375 2.00000 36 -20.3087 2.00000 37 -20.2548 2.00000 38 -20.2425 2.00000 39 -20.0511 2.00000 40 -20.0099 2.00000 41 -14.8087 2.00000 42 -14.6343 2.00000 43 -14.2235 2.00000 44 -14.2114 2.00000 45 -13.8580 2.00000 46 -13.7792 2.00000 47 -13.3208 2.00000 48 -13.2797 2.00000 49 -13.0897 2.00000 50 -13.0151 2.00000 51 -12.7890 2.00000 52 -12.7565 2.00000 53 -12.5820 2.00000 54 -12.5159 2.00000 55 -11.9749 2.00000 56 -11.9144 2.00000 57 -11.5817 2.00000 58 -11.5076 2.00000 59 -11.4732 2.00000 60 -11.2832 2.00000 61 -11.2533 2.00000 62 -11.2161 2.00000 63 -10.9565 2.00000 64 -10.8380 2.00000 65 -10.8059 2.00000 66 -10.7545 2.00000 67 -10.7046 2.00000 68 -10.6317 2.00000 69 -10.5800 2.00000 70 -10.4882 2.00000 71 -10.2913 2.00000 72 -10.2162 2.00000 73 -10.1073 2.00000 74 -10.0694 2.00000 75 -10.0339 2.00000 76 -9.9773 2.00000 77 -9.9628 2.00000 78 -9.9402 2.00000 79 -9.7651 2.00000 80 -9.7486 2.00000 81 -9.6821 2.00000 82 -9.5785 2.00000 83 -9.5466 2.00000 84 -9.4434 2.00000 85 -9.1058 2.00000 86 -8.8713 2.00000 87 -8.7991 2.00000 88 -8.7073 2.00000 89 -8.5668 2.00000 90 -8.5414 2.00000 91 -8.3975 2.00000 92 -8.3686 2.00000 93 -8.3149 2.00000 94 -8.2750 2.00000 95 -8.1971 2.00000 96 -8.1145 2.00000 97 -8.0769 2.00000 98 -8.0676 2.00000 99 -8.0389 2.00000 100 -8.0328 2.00000 101 -8.0080 2.00000 102 -7.9714 2.00000 103 -7.9286 2.00000 104 -7.8252 2.00000 105 -7.8031 2.00000 106 -7.7509 2.00000 107 -7.7132 2.00000 108 -7.7079 2.00000 109 -7.6536 2.00000 110 -7.5056 2.00000 111 -7.4866 2.00000 112 -7.4726 2.00000 113 -7.4306 2.00000 114 -7.4251 2.00000 115 -7.0548 2.00000 116 -7.0143 2.00000 117 -6.8191 2.00000 118 -6.8031 2.00000 119 -6.7235 2.00000 120 -6.7051 2.00000 121 -6.6642 2.00000 122 -6.6124 2.00000 123 -6.4033 2.00000 124 -6.3850 2.00000 125 -6.3315 2.00000 126 -6.3260 2.00000 127 -6.2711 2.00000 128 -6.1970 2.00000 129 -6.1737 2.00000 130 -6.1513 2.00000 131 -6.0859 2.00000 132 -6.0629 2.00000 133 -5.3587 2.00000 134 -5.3206 2.00000 135 -5.2850 2.00000 136 -5.2010 2.00000 137 -4.9773 2.00000 138 -4.9383 2.00000 139 -4.8003 2.00000 140 -4.7650 2.00000 141 -4.4790 2.00000 142 -4.4683 2.00000 143 -4.3426 2.00000 144 -4.2860 2.00000 145 -4.2495 2.00000 146 -4.2030 2.00000 147 -3.9233 2.00000 148 -3.9169 2.00000 149 -3.7601 2.00000 150 -3.7464 2.00000 151 -3.6765 2.00000 152 -3.6737 2.00000 153 -3.5133 2.00000 154 -3.4421 2.00000 155 -2.4011 2.00000 156 -2.3727 2.00000 157 -2.2089 2.00000 158 -2.1569 2.00000 159 -1.9323 2.00000 160 -1.9203 2.00000 161 -1.1834 0.00000 162 -0.4683 0.00000 163 0.3281 0.00000 164 0.3870 0.00000 165 0.7632 0.00000 166 1.1267 0.00000 167 1.5277 0.00000 168 1.5855 0.00000 169 1.7551 0.00000 170 1.8548 0.00000 171 2.1755 0.00000 172 2.3392 0.00000 173 2.4447 0.00000 174 2.4781 0.00000 175 2.5971 0.00000 176 2.7190 0.00000 177 2.7611 0.00000 178 2.9126 0.00000 179 3.0491 0.00000 180 3.0924 0.00000 181 3.1530 0.00000 182 3.1609 0.00000 183 3.2761 0.00000 184 3.3601 0.00000 185 3.3765 0.00000 186 3.4855 0.00000 187 3.5164 0.00000 188 3.7090 0.00000 189 3.7469 0.00000 190 3.8405 0.00000 191 3.8871 0.00000 192 4.0543 0.00000 193 4.1612 0.00000 194 4.1997 0.00000 195 4.2588 0.00000 196 4.3716 0.00000 197 4.4796 0.00000 198 4.5231 0.00000 199 4.5961 0.00000 200 4.6426 0.00000 201 4.7909 0.00000 202 4.8037 0.00000 203 4.8795 0.00000 204 4.9689 0.00000 205 4.9902 0.00000 206 5.1147 0.00000 207 5.1534 0.00000 208 5.1926 0.00000 209 5.3066 0.00000 210 5.4180 0.00000 211 5.4193 0.00000 212 5.5111 0.00000 213 5.5197 0.00000 214 5.5363 0.00000 215 5.6360 0.00000 216 5.6526 0.00000 217 5.7520 0.00000 218 5.7833 0.00000 219 5.8081 0.00000 220 5.8466 0.00000 221 5.9175 0.00000 222 5.9305 0.00000 223 6.0100 0.00000 224 6.0283 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5129 2.00000 2 -28.5129 2.00000 3 -26.3626 2.00000 4 -26.3626 2.00000 5 -25.6784 2.00000 6 -25.6784 2.00000 7 -25.5377 2.00000 8 -25.5377 2.00000 9 -25.2210 2.00000 10 -25.2210 2.00000 11 -25.0800 2.00000 12 -25.0800 2.00000 13 -24.6084 2.00000 14 -24.6084 2.00000 15 -24.3943 2.00000 16 -24.3943 2.00000 17 -24.3753 2.00000 18 -24.3753 2.00000 19 -24.3146 2.00000 20 -24.3146 2.00000 21 -24.0705 2.00000 22 -24.0705 2.00000 23 -23.2858 2.00000 24 -23.2858 2.00000 25 -23.1090 2.00000 26 -23.1090 2.00000 27 -22.1326 2.00000 28 -22.1326 2.00000 29 -21.7979 2.00000 30 -21.7979 2.00000 31 -21.5704 2.00000 32 -21.5704 2.00000 33 -21.2512 2.00000 34 -21.2512 2.00000 35 -20.3272 2.00000 36 -20.3272 2.00000 37 -20.2307 2.00000 38 -20.2307 2.00000 39 -20.0380 2.00000 40 -20.0380 2.00000 41 -14.6843 2.00000 42 -14.6843 2.00000 43 -14.2180 2.00000 44 -14.2180 2.00000 45 -13.6211 2.00000 46 -13.6211 2.00000 47 -13.4234 2.00000 48 -13.4234 2.00000 49 -12.9212 2.00000 50 -12.9212 2.00000 51 -12.8339 2.00000 52 -12.8339 2.00000 53 -12.6282 2.00000 54 -12.6282 2.00000 55 -11.9079 2.00000 56 -11.9079 2.00000 57 -11.6236 2.00000 58 -11.6236 2.00000 59 -11.4751 2.00000 60 -11.4751 2.00000 61 -11.2894 2.00000 62 -11.2894 2.00000 63 -10.8846 2.00000 64 -10.8846 2.00000 65 -10.7589 2.00000 66 -10.7589 2.00000 67 -10.7317 2.00000 68 -10.7317 2.00000 69 -10.5824 2.00000 70 -10.5824 2.00000 71 -10.2817 2.00000 72 -10.2817 2.00000 73 -10.0875 2.00000 74 -10.0875 2.00000 75 -10.0008 2.00000 76 -10.0008 2.00000 77 -9.8361 2.00000 78 -9.8361 2.00000 79 -9.7181 2.00000 80 -9.7181 2.00000 81 -9.6945 2.00000 82 -9.6945 2.00000 83 -9.5628 2.00000 84 -9.5628 2.00000 85 -8.9749 2.00000 86 -8.9749 2.00000 87 -8.6987 2.00000 88 -8.6987 2.00000 89 -8.5097 2.00000 90 -8.5097 2.00000 91 -8.4431 2.00000 92 -8.4431 2.00000 93 -8.3291 2.00000 94 -8.3291 2.00000 95 -8.1445 2.00000 96 -8.1445 2.00000 97 -8.0621 2.00000 98 -8.0621 2.00000 99 -8.0204 2.00000 100 -8.0204 2.00000 101 -7.9362 2.00000 102 -7.9362 2.00000 103 -7.8459 2.00000 104 -7.8459 2.00000 105 -7.7528 2.00000 106 -7.7528 2.00000 107 -7.7234 2.00000 108 -7.7234 2.00000 109 -7.5417 2.00000 110 -7.5417 2.00000 111 -7.4788 2.00000 112 -7.4788 2.00000 113 -7.4196 2.00000 114 -7.4196 2.00000 115 -7.0630 2.00000 116 -7.0630 2.00000 117 -6.8586 2.00000 118 -6.8586 2.00000 119 -6.7032 2.00000 120 -6.7032 2.00000 121 -6.6643 2.00000 122 -6.6643 2.00000 123 -6.4177 2.00000 124 -6.4177 2.00000 125 -6.2995 2.00000 126 -6.2995 2.00000 127 -6.2009 2.00000 128 -6.2009 2.00000 129 -6.1368 2.00000 130 -6.1368 2.00000 131 -6.0055 2.00000 132 -6.0055 2.00000 133 -5.2991 2.00000 134 -5.2991 2.00000 135 -5.2326 2.00000 136 -5.2326 2.00000 137 -4.9835 2.00000 138 -4.9835 2.00000 139 -4.7713 2.00000 140 -4.7713 2.00000 141 -4.4588 2.00000 142 -4.4588 2.00000 143 -4.3008 2.00000 144 -4.3008 2.00000 145 -4.2340 2.00000 146 -4.2340 2.00000 147 -3.9129 2.00000 148 -3.9129 2.00000 149 -3.7507 2.00000 150 -3.7507 2.00000 151 -3.6924 2.00000 152 -3.6924 2.00000 153 -3.4807 2.00000 154 -3.4807 2.00000 155 -2.3919 2.00000 156 -2.3919 2.00000 157 -2.1858 2.00000 158 -2.1858 2.00000 159 -1.9247 2.00000 160 -1.9247 2.00000 161 -1.1126 0.00000 162 -1.1126 0.00000 163 0.3994 0.00000 164 0.3994 0.00000 165 1.2194 0.00000 166 1.2194 0.00000 167 1.5673 0.00000 168 1.5673 0.00000 169 1.8682 0.00000 170 1.8682 0.00000 171 2.1301 0.00000 172 2.1301 0.00000 173 2.4473 0.00000 174 2.4473 0.00000 175 2.6351 0.00000 176 2.6351 0.00000 177 2.9016 0.00000 178 2.9016 0.00000 179 3.0324 0.00000 180 3.0324 0.00000 181 3.1120 0.00000 182 3.1120 0.00000 183 3.2388 0.00000 184 3.2388 0.00000 185 3.3837 0.00000 186 3.3837 0.00000 187 3.5861 0.00000 188 3.5861 0.00000 189 3.7451 0.00000 190 3.7451 0.00000 191 3.9445 0.00000 192 3.9445 0.00000 193 4.2815 0.00000 194 4.2815 0.00000 195 4.4111 0.00000 196 4.4111 0.00000 197 4.5006 0.00000 198 4.5006 0.00000 199 4.6022 0.00000 200 4.6022 0.00000 201 4.7567 0.00000 202 4.7567 0.00000 203 4.9632 0.00000 204 4.9632 0.00000 205 4.9962 0.00000 206 4.9962 0.00000 207 5.1715 0.00000 208 5.1715 0.00000 209 5.1754 0.00000 210 5.1754 0.00000 211 5.4109 0.00000 212 5.4109 0.00000 213 5.5401 0.00000 214 5.5401 0.00000 215 5.6002 0.00000 216 5.6002 0.00000 217 5.6767 0.00000 218 5.6767 0.00000 219 5.8068 0.00000 220 5.8068 0.00000 221 5.9014 0.00000 222 5.9014 0.00000 223 5.9291 0.00000 224 5.9291 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5108 2.00000 2 -28.5105 2.00000 3 -26.3635 2.00000 4 -26.3609 2.00000 5 -25.6739 2.00000 6 -25.6599 2.00000 7 -25.5616 2.00000 8 -25.5508 2.00000 9 -25.2194 2.00000 10 -25.1994 2.00000 11 -25.1028 2.00000 12 -25.0900 2.00000 13 -24.6755 2.00000 14 -24.6732 2.00000 15 -24.4292 2.00000 16 -24.4171 2.00000 17 -24.3937 2.00000 18 -24.3927 2.00000 19 -24.1902 2.00000 20 -24.1885 2.00000 21 -24.0623 2.00000 22 -24.0611 2.00000 23 -23.2933 2.00000 24 -23.2790 2.00000 25 -23.1108 2.00000 26 -23.1081 2.00000 27 -22.1310 2.00000 28 -22.1270 2.00000 29 -21.8408 2.00000 30 -21.8266 2.00000 31 -21.5534 2.00000 32 -21.5266 2.00000 33 -21.2698 2.00000 34 -21.2175 2.00000 35 -20.3391 2.00000 36 -20.3087 2.00000 37 -20.2511 2.00000 38 -20.2444 2.00000 39 -20.0577 2.00000 40 -20.0031 2.00000 41 -14.7647 2.00000 42 -14.7127 2.00000 43 -14.2275 2.00000 44 -14.2086 2.00000 45 -13.7311 2.00000 46 -13.7211 2.00000 47 -13.4183 2.00000 48 -13.3461 2.00000 49 -13.0880 2.00000 50 -13.0458 2.00000 51 -12.8187 2.00000 52 -12.7445 2.00000 53 -12.5659 2.00000 54 -12.5536 2.00000 55 -11.8504 2.00000 56 -11.7661 2.00000 57 -11.6668 2.00000 58 -11.6405 2.00000 59 -11.4333 2.00000 60 -11.3246 2.00000 61 -11.2904 2.00000 62 -11.1268 2.00000 63 -10.9599 2.00000 64 -10.8612 2.00000 65 -10.7897 2.00000 66 -10.7795 2.00000 67 -10.7236 2.00000 68 -10.6471 2.00000 69 -10.6073 2.00000 70 -10.4576 2.00000 71 -10.2344 2.00000 72 -10.2285 2.00000 73 -10.0780 2.00000 74 -10.0767 2.00000 75 -10.0255 2.00000 76 -9.9689 2.00000 77 -9.9528 2.00000 78 -9.9325 2.00000 79 -9.7289 2.00000 80 -9.6805 2.00000 81 -9.6734 2.00000 82 -9.6696 2.00000 83 -9.5416 2.00000 84 -9.5203 2.00000 85 -9.0533 2.00000 86 -8.9977 2.00000 87 -8.7503 2.00000 88 -8.7369 2.00000 89 -8.6098 2.00000 90 -8.5485 2.00000 91 -8.3980 2.00000 92 -8.3787 2.00000 93 -8.2936 2.00000 94 -8.2725 2.00000 95 -8.1631 2.00000 96 -8.1544 2.00000 97 -8.1095 2.00000 98 -8.0873 2.00000 99 -8.0296 2.00000 100 -8.0160 2.00000 101 -7.9733 2.00000 102 -7.9664 2.00000 103 -7.8854 2.00000 104 -7.8419 2.00000 105 -7.7721 2.00000 106 -7.7501 2.00000 107 -7.6624 2.00000 108 -7.6574 2.00000 109 -7.5600 2.00000 110 -7.5549 2.00000 111 -7.5281 2.00000 112 -7.4511 2.00000 113 -7.4308 2.00000 114 -7.3769 2.00000 115 -7.1517 2.00000 116 -7.0180 2.00000 117 -6.9543 2.00000 118 -6.7507 2.00000 119 -6.7249 2.00000 120 -6.7039 2.00000 121 -6.6531 2.00000 122 -6.6430 2.00000 123 -6.4394 2.00000 124 -6.3770 2.00000 125 -6.3475 2.00000 126 -6.2599 2.00000 127 -6.2496 2.00000 128 -6.2139 2.00000 129 -6.1746 2.00000 130 -6.1533 2.00000 131 -6.0755 2.00000 132 -6.0643 2.00000 133 -5.3829 2.00000 134 -5.2995 2.00000 135 -5.2760 2.00000 136 -5.1757 2.00000 137 -4.9903 2.00000 138 -4.9088 2.00000 139 -4.8082 2.00000 140 -4.8041 2.00000 141 -4.5102 2.00000 142 -4.3979 2.00000 143 -4.3594 2.00000 144 -4.3050 2.00000 145 -4.2302 2.00000 146 -4.2082 2.00000 147 -3.9247 2.00000 148 -3.9097 2.00000 149 -3.8078 2.00000 150 -3.7170 2.00000 151 -3.6857 2.00000 152 -3.6830 2.00000 153 -3.4926 2.00000 154 -3.4407 2.00000 155 -2.4093 2.00000 156 -2.3748 2.00000 157 -2.2179 2.00000 158 -2.1414 2.00000 159 -1.9336 2.00000 160 -1.9149 2.00000 161 -0.9207 0.00000 162 -0.7654 0.00000 163 0.1881 0.00000 164 0.3044 0.00000 165 0.9021 0.00000 166 1.0652 0.00000 167 1.5462 0.00000 168 1.6719 0.00000 169 2.0503 0.00000 170 2.0776 0.00000 171 2.0931 0.00000 172 2.2660 0.00000 173 2.4788 0.00000 174 2.5256 0.00000 175 2.6222 0.00000 176 2.6757 0.00000 177 2.8449 0.00000 178 2.8895 0.00000 179 2.9854 0.00000 180 3.1169 0.00000 181 3.1574 0.00000 182 3.1577 0.00000 183 3.2424 0.00000 184 3.2543 0.00000 185 3.3410 0.00000 186 3.4018 0.00000 187 3.6045 0.00000 188 3.6313 0.00000 189 3.6937 0.00000 190 3.7185 0.00000 191 3.8701 0.00000 192 3.9041 0.00000 193 4.1687 0.00000 194 4.1772 0.00000 195 4.3321 0.00000 196 4.3885 0.00000 197 4.4642 0.00000 198 4.4844 0.00000 199 4.6575 0.00000 200 4.6885 0.00000 201 4.8054 0.00000 202 4.8420 0.00000 203 4.8628 0.00000 204 4.9817 0.00000 205 5.0078 0.00000 206 5.0127 0.00000 207 5.0526 0.00000 208 5.2042 0.00000 209 5.2566 0.00000 210 5.3641 0.00000 211 5.4037 0.00000 212 5.4912 0.00000 213 5.5917 0.00000 214 5.5996 0.00000 215 5.6582 0.00000 216 5.6607 0.00000 217 5.6802 0.00000 218 5.7247 0.00000 219 5.7823 0.00000 220 5.8242 0.00000 221 5.8736 0.00000 222 5.8859 0.00000 223 5.9260 0.00000 224 6.0171 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.31114 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78638.94326 79016.29999-85548.59454 -397.22889 380.38233 320.46050 Hartree 83412.74282 83741.23708-77786.84851 -203.46378 191.91302 186.00862 E(xc) -1470.65546 -1470.12488 -1473.83579 -0.93036 0.97312 0.89018 Local ************************158969.38530 564.81444 -537.27362 -479.67312 n-local -842.98288 -835.59497 -856.93398 -3.11756 0.70454 1.02068 augment 207.03044 208.93016 220.00335 2.28893 -2.25828 -1.64635 Kinetic 6066.64643 6080.84268 6266.47737 38.04310 -34.00672 -28.25769 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68831 -6.43870 -5.83969 0.06201 -0.14451 0.00839 ------------------------------------------------------------------------------------- Total 3.36278 1.19459 -3.44783 0.46789 0.28988 -1.18880 in kB 2.90276 1.03118 -2.97618 0.40388 0.25023 -1.02617 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.359E+01 0.189E+01 0.145E+03 -.303E+01 -.134E+01 -.146E+03 -.541E+00 -.571E+00 0.150E+01 -.450E-03 -.292E-03 -.200E-02 0.359E+01 0.189E+01 0.145E+03 -.303E+01 -.134E+01 -.146E+03 -.541E+00 -.571E+00 0.150E+01 -.450E-03 -.292E-03 -.200E-02 -.113E+00 0.358E+00 -.279E+03 -.130E+00 -.980E+00 0.278E+03 0.253E+00 0.640E+00 0.110E+01 0.108E-03 -.289E-03 0.257E-03 -.113E+00 0.358E+00 -.279E+03 -.130E+00 -.980E+00 0.278E+03 0.253E+00 0.640E+00 0.110E+01 0.108E-03 -.289E-03 0.257E-03 -.109E+02 -.744E+01 -.288E+03 0.949E+01 0.891E+01 0.282E+03 0.147E+01 -.145E+01 0.595E+01 -.103E-02 -.253E-04 -.512E-02 0.496E+01 0.399E+01 0.992E+03 -.617E+01 -.673E+01 -.998E+03 0.125E+01 0.284E+01 0.613E+01 0.226E-03 0.488E-03 -.705E-03 -.109E+02 -.744E+01 -.288E+03 0.949E+01 0.891E+01 0.282E+03 0.147E+01 -.145E+01 0.595E+01 -.103E-02 -.253E-04 -.512E-02 0.496E+01 0.399E+01 0.992E+03 -.617E+01 -.673E+01 -.998E+03 0.125E+01 0.284E+01 0.613E+01 0.226E-03 0.488E-03 -.705E-03 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.100E+02 0.167E-02 -.193E-02 -.452E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 0.360E-02 0.403E-02 0.255E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.165E+03 -.355E+02 0.221E+02 0.100E+02 0.167E-02 -.193E-02 -.452E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.167E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 0.360E-02 0.403E-02 0.255E-02 -.160E+02 -.892E+02 -.857E+03 0.179E+02 0.100E+03 0.887E+03 -.187E+01 -.109E+02 -.303E+02 -.235E-02 0.931E-03 -.454E-03 -.163E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.329E+02 0.434E-03 0.599E-04 -.486E-02 -.160E+02 -.892E+02 -.857E+03 0.179E+02 0.100E+03 0.887E+03 -.187E+01 -.109E+02 -.303E+02 -.235E-02 0.931E-03 -.454E-03 -.163E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.335E+01 0.422E+02 0.329E+02 0.434E-03 0.599E-04 -.486E-02 0.845E+01 -.202E+03 0.361E+02 -.112E+02 0.243E+03 -.670E+02 0.273E+01 -.408E+02 0.308E+02 -.647E-03 -.203E-02 -.747E-02 0.598E+02 0.983E+02 0.479E+03 -.647E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.294E+02 0.313E-03 0.161E-02 -.557E-03 0.845E+01 -.202E+03 0.361E+02 -.112E+02 0.243E+03 -.670E+02 0.273E+01 -.408E+02 0.308E+02 -.647E-03 -.203E-02 -.747E-02 0.598E+02 0.983E+02 0.479E+03 -.647E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.294E+02 0.313E-03 0.161E-02 -.557E-03 0.175E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.343E+02 0.267E+02 0.774E+01 0.455E-02 0.430E-02 -.658E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.339E+02 -.200E+02 0.712E+01 -.504E-03 0.153E-02 0.380E-03 0.175E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.343E+02 0.267E+02 0.774E+01 0.455E-02 0.430E-02 -.658E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.339E+02 -.200E+02 0.712E+01 -.504E-03 0.153E-02 0.380E-03 -.496E+01 -.154E+02 0.194E+03 -.105E+02 0.936E+01 -.229E+03 0.155E+02 0.609E+01 0.347E+02 0.370E-02 -.619E-02 -.359E-02 0.162E+02 0.279E+02 0.593E+03 -.714E+01 -.391E+02 -.566E+03 -.912E+01 0.112E+02 -.267E+02 0.413E-02 0.175E-02 -.426E-02 -.496E+01 -.154E+02 0.194E+03 -.105E+02 0.936E+01 -.229E+03 0.155E+02 0.609E+01 0.347E+02 0.370E-02 -.619E-02 -.359E-02 0.162E+02 0.279E+02 0.593E+03 -.714E+01 -.391E+02 -.566E+03 -.912E+01 0.112E+02 -.267E+02 0.413E-02 0.175E-02 -.426E-02 -.380E+02 0.408E+02 0.944E+02 0.742E+02 -.495E+02 -.758E+02 -.362E+02 0.872E+01 -.186E+02 0.223E-02 -.114E-01 -.828E-02 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.618E+02 -.718E+03 0.227E+02 -.688E+01 -.119E+02 0.633E-02 0.105E-02 -.972E-03 -.380E+02 0.408E+02 0.944E+02 0.742E+02 -.495E+02 -.758E+02 -.362E+02 0.872E+01 -.186E+02 0.223E-02 -.114E-01 -.828E-02 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.618E+02 -.718E+03 0.227E+02 -.688E+01 -.119E+02 0.633E-02 0.105E-02 -.972E-03 0.551E+02 -.292E+02 0.169E+03 -.752E+02 0.376E+02 -.137E+03 0.201E+02 -.845E+01 -.317E+02 -.254E-02 0.413E-02 -.586E-02 -.572E+02 -.877E+01 0.523E+03 0.437E+02 -.427E+01 -.496E+03 0.135E+02 0.130E+02 -.265E+02 0.644E-03 -.167E-02 -.434E-02 0.551E+02 -.292E+02 0.169E+03 -.752E+02 0.376E+02 -.137E+03 0.201E+02 -.845E+01 -.317E+02 -.254E-02 0.413E-02 -.586E-02 -.572E+02 -.877E+01 0.523E+03 0.437E+02 -.427E+01 -.496E+03 0.135E+02 0.130E+02 -.265E+02 0.644E-03 -.167E-02 -.434E-02 0.473E+01 -.809E+01 -.754E+03 -.224E+02 0.919E+01 0.782E+03 0.177E+02 -.106E+01 -.281E+02 -.688E-02 -.239E-02 -.316E-02 0.311E+02 0.813E+01 -.108E+04 -.524E+02 0.816E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 -.197E-02 -.683E-03 0.414E-02 0.473E+01 -.809E+01 -.754E+03 -.224E+02 0.919E+01 0.782E+03 0.177E+02 -.106E+01 -.281E+02 -.688E-02 -.239E-02 -.316E-02 0.311E+02 0.813E+01 -.108E+04 -.524E+02 0.816E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 -.197E-02 -.683E-03 0.414E-02 0.174E+01 0.161E+01 -.787E+03 0.149E+02 0.791E+00 0.814E+03 -.166E+02 -.239E+01 -.267E+02 -.597E-02 -.127E-02 -.380E-02 -.317E+02 0.934E+01 -.108E+04 0.534E+02 0.859E+01 0.110E+04 -.217E+02 -.179E+02 -.269E+02 0.439E-03 -.266E-02 0.339E-02 0.174E+01 0.161E+01 -.787E+03 0.149E+02 0.791E+00 0.814E+03 -.166E+02 -.239E+01 -.267E+02 -.597E-02 -.127E-02 -.380E-02 -.317E+02 0.934E+01 -.108E+04 0.534E+02 0.859E+01 0.110E+04 -.217E+02 -.179E+02 -.269E+02 0.439E-03 -.266E-02 0.339E-02 -.298E+02 -.348E+02 -.110E+04 0.547E+02 0.411E+02 0.106E+04 -.249E+02 -.625E+01 0.335E+02 -.543E-02 0.222E-02 0.825E-02 0.560E+01 -.938E+01 -.396E+03 -.434E+01 0.242E+02 0.421E+03 -.124E+01 -.148E+02 -.248E+02 -.238E-02 0.613E-02 -.419E-02 -.298E+02 -.348E+02 -.110E+04 0.547E+02 0.411E+02 0.106E+04 -.249E+02 -.625E+01 0.335E+02 -.543E-02 0.222E-02 0.825E-02 0.560E+01 -.938E+01 -.396E+03 -.434E+01 0.242E+02 0.421E+03 -.124E+01 -.148E+02 -.248E+02 -.238E-02 0.613E-02 -.419E-02 0.913E+01 -.534E+02 -.244E+02 -.108E+02 0.598E+02 0.294E+02 0.166E+01 -.641E+01 -.507E+01 0.728E-05 0.264E-03 -.997E-03 0.103E+01 0.122E+02 0.174E+03 0.756E+00 -.152E+02 -.178E+03 -.178E+01 0.294E+01 0.459E+01 0.117E-03 0.796E-04 -.295E-03 0.913E+01 -.534E+02 -.244E+02 -.108E+02 0.598E+02 0.294E+02 0.166E+01 -.641E+01 -.507E+01 0.728E-05 0.264E-03 -.997E-03 0.103E+01 0.122E+02 0.174E+03 0.756E+00 -.152E+02 -.178E+03 -.178E+01 0.294E+01 0.459E+01 0.117E-03 0.796E-04 -.295E-03 -.497E+02 0.318E+02 -.439E+01 0.559E+02 -.362E+02 0.766E+01 -.618E+01 0.448E+01 -.324E+01 0.218E-04 -.170E-03 -.137E-02 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.541E+01 -.504E+01 0.219E+01 -.131E-03 0.893E-04 -.526E-03 -.497E+02 0.318E+02 -.439E+01 0.559E+02 -.362E+02 0.766E+01 -.618E+01 0.448E+01 -.324E+01 0.218E-04 -.170E-03 -.137E-02 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.541E+01 -.504E+01 0.219E+01 -.131E-03 0.893E-04 -.526E-03 0.565E+02 0.517E+02 0.523E+02 -.627E+02 -.568E+02 -.547E+02 0.616E+01 0.510E+01 0.238E+01 0.798E-03 0.485E-04 -.132E-02 -.350E+02 -.243E+02 0.114E+03 0.411E+02 0.282E+02 -.114E+03 -.608E+01 -.388E+01 -.252E+00 0.231E-03 -.724E-04 -.469E-03 0.565E+02 0.517E+02 0.523E+02 -.627E+02 -.568E+02 -.547E+02 0.616E+01 0.510E+01 0.238E+01 0.798E-03 0.485E-04 -.132E-02 -.350E+02 -.243E+02 0.114E+03 0.411E+02 0.282E+02 -.114E+03 -.608E+01 -.388E+01 -.252E+00 0.231E-03 -.724E-04 -.469E-03 0.248E+02 -.574E+02 0.246E+02 -.277E+02 0.647E+02 -.254E+02 0.289E+01 -.727E+01 0.818E+00 0.849E-05 -.279E-03 -.149E-02 -.861E+01 0.218E+02 0.190E+03 0.919E+01 -.272E+02 -.195E+03 -.569E+00 0.543E+01 0.476E+01 0.277E-03 -.183E-03 -.379E-03 0.248E+02 -.574E+02 0.246E+02 -.277E+02 0.647E+02 -.254E+02 0.289E+01 -.727E+01 0.818E+00 0.849E-05 -.279E-03 -.149E-02 -.861E+01 0.218E+02 0.190E+03 0.919E+01 -.272E+02 -.195E+03 -.569E+00 0.543E+01 0.476E+01 0.277E-03 -.183E-03 -.379E-03 -.671E+02 -.209E+02 0.763E+02 0.741E+02 0.225E+02 -.795E+02 -.707E+01 -.165E+01 0.328E+01 -.270E-03 0.175E-03 -.103E-02 0.146E+01 -.253E+01 0.162E+03 -.487E+01 0.309E+01 -.167E+03 0.343E+01 -.548E+00 0.472E+01 0.656E-04 0.282E-04 -.303E-03 -.671E+02 -.209E+02 0.763E+02 0.741E+02 0.225E+02 -.795E+02 -.707E+01 -.165E+01 0.328E+01 -.270E-03 0.175E-03 -.103E-02 0.146E+01 -.253E+01 0.162E+03 -.487E+01 0.309E+01 -.167E+03 0.343E+01 -.548E+00 0.472E+01 0.656E-04 0.282E-04 -.303E-03 0.297E+02 0.261E+02 0.818E+02 -.319E+02 -.299E+02 -.856E+02 0.216E+01 0.378E+01 0.378E+01 -.273E-03 0.122E-03 -.110E-02 -.595E+02 -.336E+02 0.114E+03 0.663E+02 0.375E+02 -.116E+03 -.683E+01 -.397E+01 0.159E+01 -.275E-04 0.132E-03 -.629E-03 0.297E+02 0.261E+02 0.818E+02 -.319E+02 -.299E+02 -.856E+02 0.216E+01 0.378E+01 0.378E+01 -.273E-03 0.122E-03 -.110E-02 -.595E+02 -.336E+02 0.114E+03 0.663E+02 0.375E+02 -.116E+03 -.683E+01 -.397E+01 0.159E+01 -.275E-04 0.132E-03 -.629E-03 0.318E+01 -.220E+02 -.403E+02 -.436E+01 0.263E+02 0.346E+02 0.118E+01 -.435E+01 0.568E+01 -.624E-04 -.105E-03 -.283E-03 0.149E+02 0.628E+02 -.149E+03 -.152E+02 -.701E+02 0.147E+03 0.242E+00 0.722E+01 0.246E+01 -.146E-03 0.472E-03 0.618E-03 0.318E+01 -.220E+02 -.403E+02 -.436E+01 0.263E+02 0.346E+02 0.118E+01 -.435E+01 0.568E+01 -.624E-04 -.105E-03 -.283E-03 0.149E+02 0.628E+02 -.149E+03 -.152E+02 -.701E+02 0.147E+03 0.242E+00 0.722E+01 0.246E+01 -.146E-03 0.472E-03 0.618E-03 -.488E+02 0.129E+02 -.104E+03 0.550E+02 -.169E+02 0.102E+03 -.621E+01 0.391E+01 0.140E+01 -.646E-04 -.392E-04 -.275E-03 -.524E+02 -.205E+02 -.149E+03 0.588E+02 0.230E+02 0.146E+03 -.638E+01 -.251E+01 0.311E+01 -.298E-05 -.129E-03 0.507E-03 -.488E+02 0.129E+02 -.104E+03 0.550E+02 -.169E+02 0.102E+03 -.621E+01 0.391E+01 0.140E+01 -.646E-04 -.392E-04 -.275E-03 -.524E+02 -.205E+02 -.149E+03 0.588E+02 0.230E+02 0.146E+03 -.638E+01 -.251E+01 0.311E+01 -.298E-05 -.129E-03 0.507E-03 0.474E+02 0.154E+02 -.105E+03 -.535E+02 -.194E+02 0.104E+03 0.598E+01 0.395E+01 0.159E+01 -.434E-03 -.338E-03 -.278E-03 0.518E+02 -.170E+02 -.145E+03 -.583E+02 0.194E+02 0.141E+03 0.647E+01 -.232E+01 0.328E+01 -.211E-03 -.837E-04 0.348E-03 0.474E+02 0.154E+02 -.105E+03 -.535E+02 -.194E+02 0.104E+03 0.598E+01 0.395E+01 0.159E+01 -.434E-03 -.338E-03 -.278E-03 0.518E+02 -.170E+02 -.145E+03 -.583E+02 0.194E+02 0.141E+03 0.647E+01 -.232E+01 0.328E+01 -.211E-03 -.837E-04 0.348E-03 -.346E+01 -.137E+02 -.494E+02 0.455E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.516E+01 -.651E-04 0.191E-03 -.882E-03 -.131E+02 0.664E+02 -.154E+03 0.132E+02 -.740E+02 0.152E+03 -.110E+00 0.754E+01 0.201E+01 0.404E-04 0.147E-03 0.512E-03 -.346E+01 -.137E+02 -.494E+02 0.455E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.516E+01 -.651E-04 0.191E-03 -.882E-03 -.131E+02 0.664E+02 -.154E+03 0.132E+02 -.740E+02 0.152E+03 -.110E+00 0.754E+01 0.201E+01 0.404E-04 0.147E-03 0.512E-03 0.627E+02 -.512E+02 -.211E+03 -.690E+02 0.563E+02 0.213E+03 0.634E+01 -.509E+01 -.226E+01 -.161E-03 -.587E-04 0.988E-03 0.381E+02 0.104E+02 -.440E+01 -.447E+02 -.120E+02 0.365E+00 0.663E+01 0.158E+01 0.399E+01 -.271E-04 0.222E-03 -.787E-03 0.627E+02 -.512E+02 -.211E+03 -.690E+02 0.563E+02 0.213E+03 0.634E+01 -.509E+01 -.226E+01 -.161E-03 -.587E-04 0.988E-03 0.381E+02 0.104E+02 -.440E+01 -.447E+02 -.120E+02 0.365E+00 0.663E+01 0.158E+01 0.399E+01 -.271E-04 0.222E-03 -.787E-03 -.146E+02 0.526E+02 -.245E+03 0.161E+02 -.584E+02 0.251E+03 -.148E+01 0.571E+01 -.607E+01 -.417E-04 -.613E-04 0.118E-02 -.331E+02 0.215E+02 -.585E+01 0.393E+02 -.241E+02 0.194E+01 -.632E+01 0.262E+01 0.389E+01 -.646E-04 0.187E-03 -.921E-03 -.146E+02 0.526E+02 -.245E+03 0.161E+02 -.584E+02 0.251E+03 -.148E+01 0.571E+01 -.607E+01 -.417E-04 -.613E-04 0.118E-02 -.331E+02 0.215E+02 -.585E+01 0.393E+02 -.241E+02 0.194E+01 -.632E+01 0.262E+01 0.389E+01 -.646E-04 0.187E-03 -.921E-03 ----------------------------------------------------------------------------------------------- -.524E+01 0.383E+02 0.151E+03 -.213E-12 -.160E-12 -.215E-11 0.525E+01 -.383E+02 -.150E+03 -.438E-02 -.400E-02 -.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24770 -0.11218 15.13104 0.013660 0.001510 0.003293 3.35754 4.83812 15.13104 0.013660 0.001510 0.003293 6.96434 9.12991 21.22770 0.008775 0.009019 0.003226 3.35911 4.17961 21.22770 0.008775 0.009019 0.003226 3.26230 8.20037 19.00599 0.014893 0.023884 0.060022 3.79718 1.50556 12.62155 0.042771 0.102844 0.061036 6.86754 3.25007 19.00599 0.014893 0.023884 0.060022 0.19195 6.45585 12.62155 0.042771 0.102844 0.061036 0.90002 2.46007 18.78040 -0.004878 0.015934 0.009572 6.29849 7.38567 12.30150 0.008264 -0.043837 -0.028357 4.50525 7.41037 18.78040 -0.004878 0.015934 0.009572 2.69325 2.43538 12.30150 0.008264 -0.043837 -0.028357 3.35346 8.75521 20.47593 0.021846 -0.019002 -0.023509 3.89086 0.34567 11.76989 -0.007021 0.006623 0.022941 6.95870 3.80491 20.47593 0.021846 -0.019002 -0.023509 0.28562 5.29597 11.76989 -0.007021 0.006623 0.022941 3.11925 9.34185 18.13164 0.017178 0.005583 -0.009954 3.55575 0.99285 14.09668 0.011204 -0.027149 -0.050373 6.72448 4.39156 18.13164 0.017178 0.005583 -0.009954 -0.04948 5.94315 14.09668 0.011204 -0.027149 -0.050373 2.10067 7.28298 18.96449 -0.053117 -0.051869 0.000504 5.09301 2.28521 12.69548 -0.007627 -0.047357 -0.011231 5.70590 2.33268 18.96449 -0.053117 -0.051869 0.000504 1.48777 7.23550 12.69548 -0.007627 -0.047357 -0.011231 1.10882 0.60484 16.57296 -0.009432 0.007358 -0.009050 5.41426 8.78768 14.20320 -0.039698 0.074598 0.091214 4.71405 5.55513 16.57296 -0.009432 0.007358 -0.009050 1.80903 3.83738 14.20320 -0.039698 0.074598 0.091214 1.84386 5.20772 16.62953 -0.003498 -0.055448 -0.012776 4.87661 4.59442 13.88906 0.003214 -0.015395 -0.012924 5.44910 0.25743 16.62953 -0.003498 -0.055448 -0.012776 1.27137 9.54472 13.88906 0.003214 -0.015395 -0.012924 0.51585 7.71522 15.87436 0.021797 -0.028198 -0.049354 6.70612 1.89418 14.62019 -0.002771 0.003560 0.003633 4.12108 2.76492 15.87436 0.021797 -0.028198 -0.049354 3.10088 6.84448 14.62019 -0.002771 0.003560 0.003633 1.28739 0.57685 20.65221 -0.017275 0.018325 -0.007106 1.27395 7.88629 22.00935 -0.000420 0.039654 0.020011 4.89262 5.52715 20.65221 -0.017275 0.018325 -0.007106 4.87919 2.93599 22.00935 -0.000420 0.039654 0.020011 1.79523 5.50948 20.78301 -0.007532 0.006165 -0.012222 1.85601 2.90903 21.98008 -0.010973 0.023913 0.004225 5.40046 0.55919 20.78301 -0.007532 0.006165 -0.012222 5.46125 7.85932 21.98008 -0.010973 0.023913 0.004225 3.45768 5.10334 23.16031 -0.020514 0.032907 -0.007284 3.31734 3.35591 19.40957 0.023277 -0.000760 -0.019128 7.06291 0.15305 23.16031 -0.020514 0.032907 -0.007284 6.92257 8.30621 19.40957 0.023277 -0.000760 -0.019128 0.92802 1.34371 17.18063 0.000436 -0.002211 -0.003114 5.74144 8.25530 13.37038 0.019957 -0.032646 -0.067035 4.53326 6.29401 17.18063 0.000436 -0.002211 -0.003114 2.13621 3.30500 13.37038 0.019957 -0.032646 -0.067035 1.83355 0.08928 16.97480 0.017116 -0.006347 0.001733 4.72357 9.43842 13.91074 0.012936 -0.010943 0.001212 5.43879 5.03957 16.97480 0.017116 -0.006347 0.001733 1.11833 4.48812 13.91074 0.012936 -0.010943 0.001212 1.11338 4.62591 16.34732 0.017423 0.010814 -0.000933 5.72666 5.12311 13.91629 0.017594 0.015303 0.012527 4.71862 9.57621 16.34732 0.017423 0.010814 -0.000933 2.12142 0.17282 13.91629 0.017594 0.015303 0.012527 1.46360 6.11431 16.51650 -0.012304 0.024146 0.005168 4.96947 3.83580 13.23930 -0.006106 -0.001559 0.005238 5.06883 1.16402 16.51650 -0.012304 0.024146 0.005168 1.36424 8.78609 13.23930 -0.006106 -0.001559 0.005238 1.39162 7.91465 15.46486 -0.023829 -0.017392 0.030788 6.09922 2.00279 13.78352 0.002037 -0.002623 0.002401 4.99686 2.96436 15.46486 -0.023829 -0.017392 0.030788 2.49398 6.95308 13.78352 0.002037 -0.002623 0.002401 0.15597 7.03058 15.17062 0.011375 0.029155 0.021232 0.32632 2.37848 14.41388 -0.002174 -0.007029 -0.000179 3.76120 2.08028 15.17062 0.011375 0.029155 0.021232 3.93155 7.32878 14.41388 -0.002174 -0.007029 -0.000179 1.13173 1.17577 19.85984 -0.004913 -0.013215 -0.001505 1.25096 6.94968 21.67717 -0.007842 -0.037543 -0.019925 4.73697 6.12606 19.85984 -0.004913 -0.013215 -0.001505 4.85620 1.99939 21.67717 -0.007842 -0.037543 -0.019925 2.11284 0.05411 20.45313 -0.003241 0.000814 0.002962 2.11670 8.20937 21.58531 0.008486 -0.002552 -0.021441 5.71807 5.00440 20.45313 -0.003241 0.000814 0.002962 5.72194 3.25907 21.58531 0.008486 -0.002552 -0.021441 0.98345 4.97035 20.55681 -0.009118 -0.008815 0.000202 1.01414 3.20370 21.54064 -0.014957 0.013795 0.009966 4.58868 0.02006 20.55681 -0.009118 -0.008815 0.000202 4.61937 8.15399 21.54064 -0.014957 0.013795 0.009966 1.96265 6.11190 19.97350 -0.001579 -0.011817 0.003436 1.86647 1.95608 21.71163 -0.005472 -0.016641 -0.016962 5.56788 1.16160 19.97350 -0.001579 -0.011817 0.003436 5.47171 6.90638 21.71163 -0.005472 -0.016641 -0.016962 2.72051 5.67219 23.44167 0.015299 0.001276 -0.006025 2.49316 3.15060 18.90719 0.007106 -0.004360 -0.004455 6.32575 0.72190 23.44167 0.015299 0.001276 -0.006025 6.09840 8.10089 18.90719 0.007106 -0.004360 -0.004455 -0.00156 -0.49351 23.87168 -0.010932 -0.014086 0.007055 0.50093 7.97233 18.91695 -0.029423 0.011616 0.011243 3.60367 4.45678 23.87168 -0.010932 -0.014086 0.007055 4.10617 3.02204 18.91695 -0.029423 0.011616 0.011243 ----------------------------------------------------------------------------------- total drift: 0.003433 -0.005436 -0.003306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7659584748 eV energy without entropy= -504.7659584646 energy(sigma->0) = -504.76595847 d Force = 0.2299066E-03[-0.458E-03, 0.918E-03] d Energy = 0.3114461E-03-0.815E-04 d Force =-0.2816525E+01[-0.280E+01,-0.283E+01] d Ewald =-0.2816518E+01-0.739E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5870419E-03 (-0.7202401E-02) number of electron 320.0000006 magnetization augmentation part 24.2933020 magnetization free energy = -0.499455407574E+03 energy without entropy= -0.499455407563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1336438E-03 (-0.1400354E-03) number of electron 320.0000006 magnetization augmentation part 24.2931845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 1.0931 free energy = -0.499455541217E+03 energy without entropy= -0.499455541207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6412491E-05 (-0.2244279E-05) number of electron 320.0000006 magnetization augmentation part 24.2931845 magnetization free energy = -0.499455534805E+03 energy without entropy= -0.499455534795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6259 2 -41.6259 3 -44.6039 4 -44.6039 5-100.0712 6 -96.0097 7-100.0712 8 -96.0097 9 -79.8452 10 -75.6643 11 -79.8452 12 -75.6643 13 -80.1634 14 -75.2973 15 -80.1634 16 -75.2973 17 -79.4072 18 -76.1495 19 -79.4072 20 -76.1495 21 -79.7545 22 -75.9022 23 -79.7545 24 -75.9022 25 -78.5335 26 -77.0762 27 -78.5335 28 -77.0762 29 -78.3793 30 -76.6515 31 -78.3793 32 -76.6515 33 -77.5219 34 -77.2558 35 -77.5219 36 -77.2558 37 -80.7397 38 -80.7677 39 -80.7397 40 -80.7677 41 -80.7022 42 -80.5604 43 -80.7022 44 -80.5604 45 -81.6616 46 -79.8865 47 -81.6616 48 -79.8865 49 -42.4660 50 -39.3935 51 -42.4660 52 -39.3935 53 -42.3272 54 -40.4981 55 -42.3272 56 -40.4981 57 -42.2780 58 -39.8405 59 -42.2780 60 -39.8405 61 -41.7887 62 -39.7433 63 -41.7887 64 -39.7433 65 -41.3393 66 -39.7002 67 -41.3393 68 -39.7002 69 -39.9774 70 -40.9727 71 -39.9774 72 -40.9727 73 -43.7749 74 -44.2019 75 -43.7749 76 -44.2019 77 -44.0786 78 -44.1777 79 -44.0786 80 -44.1777 81 -44.0172 82 -44.0769 83 -44.0172 84 -44.0769 85 -43.4372 86 -44.0585 87 -43.4372 88 -44.0585 89 -45.5240 90 -43.2683 91 -45.5240 92 -43.2683 93 -45.4842 94 -43.2272 95 -45.4842 96 -43.2272 E-fermi : -1.7160 XC(G=0): -4.2417 alpha+bet : -3.1374 Fermi energy: -1.7160485897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5201 2.00000 2 -28.5023 2.00000 3 -26.3666 2.00000 4 -26.3573 2.00000 5 -25.7275 2.00000 6 -25.6367 2.00000 7 -25.5154 2.00000 8 -25.4416 2.00000 9 -25.4174 2.00000 10 -25.1904 2.00000 11 -25.0638 2.00000 12 -25.0202 2.00000 13 -24.6130 2.00000 14 -24.6048 2.00000 15 -24.4071 2.00000 16 -24.3847 2.00000 17 -24.3844 2.00000 18 -24.3627 2.00000 19 -24.3162 2.00000 20 -24.3069 2.00000 21 -24.1271 2.00000 22 -24.0245 2.00000 23 -23.2964 2.00000 24 -23.2730 2.00000 25 -23.1093 2.00000 26 -23.1076 2.00000 27 -22.1365 2.00000 28 -22.1353 2.00000 29 -21.8022 2.00000 30 -21.7936 2.00000 31 -21.6128 2.00000 32 -21.5310 2.00000 33 -21.3048 2.00000 34 -21.1933 2.00000 35 -20.3561 2.00000 36 -20.3022 2.00000 37 -20.2482 2.00000 38 -20.2197 2.00000 39 -20.0810 2.00000 40 -19.9983 2.00000 41 -14.8297 2.00000 42 -14.4342 2.00000 43 -14.2276 2.00000 44 -14.2047 2.00000 45 -13.8488 2.00000 46 -13.7256 2.00000 47 -13.4639 2.00000 48 -13.1368 2.00000 49 -12.9766 2.00000 50 -12.8574 2.00000 51 -12.8458 2.00000 52 -12.8013 2.00000 53 -12.6007 2.00000 54 -12.5762 2.00000 55 -12.0682 2.00000 56 -11.8399 2.00000 57 -11.7573 2.00000 58 -11.6148 2.00000 59 -11.5585 2.00000 60 -11.3414 2.00000 61 -11.3099 2.00000 62 -11.2164 2.00000 63 -10.9965 2.00000 64 -10.8090 2.00000 65 -10.8026 2.00000 66 -10.7330 2.00000 67 -10.6732 2.00000 68 -10.6701 2.00000 69 -10.5850 2.00000 70 -10.4627 2.00000 71 -10.4129 2.00000 72 -10.2219 2.00000 73 -10.1649 2.00000 74 -10.0497 2.00000 75 -10.0260 2.00000 76 -10.0178 2.00000 77 -9.9515 2.00000 78 -9.7717 2.00000 79 -9.7439 2.00000 80 -9.7416 2.00000 81 -9.7291 2.00000 82 -9.6033 2.00000 83 -9.5966 2.00000 84 -9.4637 2.00000 85 -9.1640 2.00000 86 -8.8744 2.00000 87 -8.7056 2.00000 88 -8.6916 2.00000 89 -8.5058 2.00000 90 -8.4863 2.00000 91 -8.4795 2.00000 92 -8.3554 2.00000 93 -8.3448 2.00000 94 -8.3209 2.00000 95 -8.1982 2.00000 96 -8.1347 2.00000 97 -8.0876 2.00000 98 -8.0457 2.00000 99 -7.9663 2.00000 100 -7.9649 2.00000 101 -7.9076 2.00000 102 -7.9019 2.00000 103 -7.8798 2.00000 104 -7.8328 2.00000 105 -7.8125 2.00000 106 -7.7832 2.00000 107 -7.7445 2.00000 108 -7.7307 2.00000 109 -7.7149 2.00000 110 -7.5239 2.00000 111 -7.4861 2.00000 112 -7.4479 2.00000 113 -7.4451 2.00000 114 -7.2930 2.00000 115 -7.1129 2.00000 116 -6.9201 2.00000 117 -6.7973 2.00000 118 -6.7640 2.00000 119 -6.7500 2.00000 120 -6.7050 2.00000 121 -6.6960 2.00000 122 -6.6718 2.00000 123 -6.4677 2.00000 124 -6.4605 2.00000 125 -6.3270 2.00000 126 -6.3099 2.00000 127 -6.2243 2.00000 128 -6.2214 2.00000 129 -6.1717 2.00000 130 -6.0309 2.00000 131 -6.0255 2.00000 132 -5.9692 2.00000 133 -5.3661 2.00000 134 -5.2955 2.00000 135 -5.2798 2.00000 136 -5.1884 2.00000 137 -5.0012 2.00000 138 -4.9369 2.00000 139 -4.8173 2.00000 140 -4.7352 2.00000 141 -4.4778 2.00000 142 -4.4669 2.00000 143 -4.3992 2.00000 144 -4.2567 2.00000 145 -4.2454 2.00000 146 -4.1270 2.00000 147 -3.9111 2.00000 148 -3.8826 2.00000 149 -3.7861 2.00000 150 -3.7740 2.00000 151 -3.6742 2.00000 152 -3.6581 2.00000 153 -3.5605 2.00000 154 -3.4176 2.00000 155 -2.4316 2.00000 156 -2.3710 2.00000 157 -2.2382 2.00000 158 -2.1332 2.00000 159 -1.9309 2.00000 160 -1.9053 2.00000 161 -1.5306 0.00000 162 -0.3294 0.00000 163 -0.0146 0.00000 164 0.3440 0.00000 165 1.0418 0.00000 166 1.2342 0.00000 167 1.4758 0.00000 168 1.8311 0.00000 169 1.9332 0.00000 170 1.9723 0.00000 171 1.9860 0.00000 172 2.2038 0.00000 173 2.4514 0.00000 174 2.5098 0.00000 175 2.6935 0.00000 176 2.7587 0.00000 177 2.8406 0.00000 178 2.9605 0.00000 179 2.9642 0.00000 180 2.9999 0.00000 181 3.0078 0.00000 182 3.1643 0.00000 183 3.1803 0.00000 184 3.2574 0.00000 185 3.3384 0.00000 186 3.4958 0.00000 187 3.5738 0.00000 188 3.7267 0.00000 189 3.7504 0.00000 190 3.7612 0.00000 191 3.8132 0.00000 192 3.9391 0.00000 193 4.1197 0.00000 194 4.1355 0.00000 195 4.1597 0.00000 196 4.2168 0.00000 197 4.3014 0.00000 198 4.4643 0.00000 199 4.4904 0.00000 200 4.6180 0.00000 201 4.7112 0.00000 202 4.8890 0.00000 203 4.9519 0.00000 204 5.0123 0.00000 205 5.1850 0.00000 206 5.2284 0.00000 207 5.2754 0.00000 208 5.2962 0.00000 209 5.3377 0.00000 210 5.3381 0.00000 211 5.4591 0.00000 212 5.4844 0.00000 213 5.5608 0.00000 214 5.5918 0.00000 215 5.6449 0.00000 216 5.6614 0.00000 217 5.7192 0.00000 218 5.7840 0.00000 219 5.7976 0.00000 220 5.8865 0.00000 221 5.8910 0.00000 222 5.9417 0.00000 223 5.9706 0.00000 224 6.0572 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5134 2.00000 2 -28.5045 2.00000 3 -26.3639 2.00000 4 -26.3592 2.00000 5 -25.7090 2.00000 6 -25.6650 2.00000 7 -25.4957 2.00000 8 -25.4599 2.00000 9 -25.3710 2.00000 10 -25.2577 2.00000 11 -25.0576 2.00000 12 -25.0369 2.00000 13 -24.6705 2.00000 14 -24.6573 2.00000 15 -24.4301 2.00000 16 -24.4163 2.00000 17 -24.4006 2.00000 18 -24.3894 2.00000 19 -24.2020 2.00000 20 -24.1699 2.00000 21 -24.1065 2.00000 22 -24.0296 2.00000 23 -23.2916 2.00000 24 -23.2797 2.00000 25 -23.1091 2.00000 26 -23.1082 2.00000 27 -22.1329 2.00000 28 -22.1319 2.00000 29 -21.8325 2.00000 30 -21.8318 2.00000 31 -21.5667 2.00000 32 -21.5258 2.00000 33 -21.2678 2.00000 34 -21.2153 2.00000 35 -20.3367 2.00000 36 -20.3067 2.00000 37 -20.2572 2.00000 38 -20.2453 2.00000 39 -20.0530 2.00000 40 -20.0124 2.00000 41 -14.8080 2.00000 42 -14.6335 2.00000 43 -14.2226 2.00000 44 -14.2106 2.00000 45 -13.8571 2.00000 46 -13.7783 2.00000 47 -13.3197 2.00000 48 -13.2785 2.00000 49 -13.0884 2.00000 50 -13.0138 2.00000 51 -12.7875 2.00000 52 -12.7555 2.00000 53 -12.5815 2.00000 54 -12.5151 2.00000 55 -11.9739 2.00000 56 -11.9137 2.00000 57 -11.5811 2.00000 58 -11.5069 2.00000 59 -11.4720 2.00000 60 -11.2823 2.00000 61 -11.2524 2.00000 62 -11.2147 2.00000 63 -10.9563 2.00000 64 -10.8377 2.00000 65 -10.8059 2.00000 66 -10.7548 2.00000 67 -10.7042 2.00000 68 -10.6309 2.00000 69 -10.5787 2.00000 70 -10.4870 2.00000 71 -10.2901 2.00000 72 -10.2154 2.00000 73 -10.1069 2.00000 74 -10.0688 2.00000 75 -10.0331 2.00000 76 -9.9777 2.00000 77 -9.9634 2.00000 78 -9.9423 2.00000 79 -9.7650 2.00000 80 -9.7484 2.00000 81 -9.6808 2.00000 82 -9.5774 2.00000 83 -9.5480 2.00000 84 -9.4447 2.00000 85 -9.1071 2.00000 86 -8.8713 2.00000 87 -8.7989 2.00000 88 -8.7067 2.00000 89 -8.5663 2.00000 90 -8.5410 2.00000 91 -8.3967 2.00000 92 -8.3677 2.00000 93 -8.3139 2.00000 94 -8.2747 2.00000 95 -8.1961 2.00000 96 -8.1136 2.00000 97 -8.0775 2.00000 98 -8.0665 2.00000 99 -8.0395 2.00000 100 -8.0317 2.00000 101 -8.0070 2.00000 102 -7.9705 2.00000 103 -7.9276 2.00000 104 -7.8243 2.00000 105 -7.8022 2.00000 106 -7.7498 2.00000 107 -7.7142 2.00000 108 -7.7067 2.00000 109 -7.6525 2.00000 110 -7.5069 2.00000 111 -7.4865 2.00000 112 -7.4725 2.00000 113 -7.4303 2.00000 114 -7.4248 2.00000 115 -7.0558 2.00000 116 -7.0153 2.00000 117 -6.8197 2.00000 118 -6.8037 2.00000 119 -6.7230 2.00000 120 -6.7044 2.00000 121 -6.6647 2.00000 122 -6.6134 2.00000 123 -6.4032 2.00000 124 -6.3860 2.00000 125 -6.3316 2.00000 126 -6.3254 2.00000 127 -6.2715 2.00000 128 -6.1961 2.00000 129 -6.1727 2.00000 130 -6.1516 2.00000 131 -6.0844 2.00000 132 -6.0619 2.00000 133 -5.3585 2.00000 134 -5.3204 2.00000 135 -5.2844 2.00000 136 -5.2003 2.00000 137 -4.9788 2.00000 138 -4.9400 2.00000 139 -4.8010 2.00000 140 -4.7658 2.00000 141 -4.4797 2.00000 142 -4.4691 2.00000 143 -4.3437 2.00000 144 -4.2875 2.00000 145 -4.2508 2.00000 146 -4.2039 2.00000 147 -3.9241 2.00000 148 -3.9175 2.00000 149 -3.7605 2.00000 150 -3.7469 2.00000 151 -3.6773 2.00000 152 -3.6745 2.00000 153 -3.5143 2.00000 154 -3.4433 2.00000 155 -2.4021 2.00000 156 -2.3736 2.00000 157 -2.2083 2.00000 158 -2.1564 2.00000 159 -1.9318 2.00000 160 -1.9198 2.00000 161 -1.1830 0.00000 162 -0.4679 0.00000 163 0.3286 0.00000 164 0.3878 0.00000 165 0.7631 0.00000 166 1.1278 0.00000 167 1.5278 0.00000 168 1.5864 0.00000 169 1.7567 0.00000 170 1.8550 0.00000 171 2.1767 0.00000 172 2.3399 0.00000 173 2.4453 0.00000 174 2.4795 0.00000 175 2.5981 0.00000 176 2.7190 0.00000 177 2.7617 0.00000 178 2.9146 0.00000 179 3.0508 0.00000 180 3.0925 0.00000 181 3.1537 0.00000 182 3.1606 0.00000 183 3.2769 0.00000 184 3.3605 0.00000 185 3.3773 0.00000 186 3.4848 0.00000 187 3.5171 0.00000 188 3.7095 0.00000 189 3.7479 0.00000 190 3.8392 0.00000 191 3.8872 0.00000 192 4.0540 0.00000 193 4.1620 0.00000 194 4.1980 0.00000 195 4.2577 0.00000 196 4.3715 0.00000 197 4.4783 0.00000 198 4.5226 0.00000 199 4.5944 0.00000 200 4.6428 0.00000 201 4.7885 0.00000 202 4.8037 0.00000 203 4.8793 0.00000 204 4.9692 0.00000 205 4.9910 0.00000 206 5.1145 0.00000 207 5.1488 0.00000 208 5.1925 0.00000 209 5.3052 0.00000 210 5.4170 0.00000 211 5.4194 0.00000 212 5.5104 0.00000 213 5.5179 0.00000 214 5.5357 0.00000 215 5.6338 0.00000 216 5.6480 0.00000 217 5.7515 0.00000 218 5.7833 0.00000 219 5.8089 0.00000 220 5.8460 0.00000 221 5.9174 0.00000 222 5.9297 0.00000 223 6.0094 0.00000 224 6.0269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5112 2.00000 2 -28.5112 2.00000 3 -26.3619 2.00000 4 -26.3619 2.00000 5 -25.6765 2.00000 6 -25.6765 2.00000 7 -25.5365 2.00000 8 -25.5365 2.00000 9 -25.2198 2.00000 10 -25.2198 2.00000 11 -25.0790 2.00000 12 -25.0790 2.00000 13 -24.6072 2.00000 14 -24.6072 2.00000 15 -24.3960 2.00000 16 -24.3960 2.00000 17 -24.3731 2.00000 18 -24.3731 2.00000 19 -24.3126 2.00000 20 -24.3126 2.00000 21 -24.0713 2.00000 22 -24.0713 2.00000 23 -23.2851 2.00000 24 -23.2851 2.00000 25 -23.1086 2.00000 26 -23.1086 2.00000 27 -22.1360 2.00000 28 -22.1360 2.00000 29 -21.7995 2.00000 30 -21.7995 2.00000 31 -21.5694 2.00000 32 -21.5694 2.00000 33 -21.2532 2.00000 34 -21.2532 2.00000 35 -20.3254 2.00000 36 -20.3254 2.00000 37 -20.2336 2.00000 38 -20.2336 2.00000 39 -20.0402 2.00000 40 -20.0402 2.00000 41 -14.6838 2.00000 42 -14.6838 2.00000 43 -14.2171 2.00000 44 -14.2171 2.00000 45 -13.6200 2.00000 46 -13.6200 2.00000 47 -13.4225 2.00000 48 -13.4225 2.00000 49 -12.9198 2.00000 50 -12.9198 2.00000 51 -12.8328 2.00000 52 -12.8328 2.00000 53 -12.6273 2.00000 54 -12.6273 2.00000 55 -11.9068 2.00000 56 -11.9068 2.00000 57 -11.6228 2.00000 58 -11.6228 2.00000 59 -11.4742 2.00000 60 -11.4742 2.00000 61 -11.2885 2.00000 62 -11.2885 2.00000 63 -10.8845 2.00000 64 -10.8845 2.00000 65 -10.7582 2.00000 66 -10.7582 2.00000 67 -10.7317 2.00000 68 -10.7317 2.00000 69 -10.5812 2.00000 70 -10.5812 2.00000 71 -10.2806 2.00000 72 -10.2806 2.00000 73 -10.0871 2.00000 74 -10.0871 2.00000 75 -10.0027 2.00000 76 -10.0027 2.00000 77 -9.8351 2.00000 78 -9.8351 2.00000 79 -9.7170 2.00000 80 -9.7170 2.00000 81 -9.6947 2.00000 82 -9.6947 2.00000 83 -9.5637 2.00000 84 -9.5637 2.00000 85 -8.9764 2.00000 86 -8.9764 2.00000 87 -8.6978 2.00000 88 -8.6978 2.00000 89 -8.5090 2.00000 90 -8.5090 2.00000 91 -8.4424 2.00000 92 -8.4424 2.00000 93 -8.3284 2.00000 94 -8.3284 2.00000 95 -8.1437 2.00000 96 -8.1437 2.00000 97 -8.0626 2.00000 98 -8.0626 2.00000 99 -8.0191 2.00000 100 -8.0191 2.00000 101 -7.9354 2.00000 102 -7.9354 2.00000 103 -7.8446 2.00000 104 -7.8446 2.00000 105 -7.7519 2.00000 106 -7.7519 2.00000 107 -7.7224 2.00000 108 -7.7224 2.00000 109 -7.5425 2.00000 110 -7.5425 2.00000 111 -7.4788 2.00000 112 -7.4788 2.00000 113 -7.4192 2.00000 114 -7.4192 2.00000 115 -7.0643 2.00000 116 -7.0643 2.00000 117 -6.8597 2.00000 118 -6.8597 2.00000 119 -6.7023 2.00000 120 -6.7023 2.00000 121 -6.6648 2.00000 122 -6.6648 2.00000 123 -6.4186 2.00000 124 -6.4186 2.00000 125 -6.2987 2.00000 126 -6.2987 2.00000 127 -6.1998 2.00000 128 -6.1998 2.00000 129 -6.1377 2.00000 130 -6.1377 2.00000 131 -6.0040 2.00000 132 -6.0040 2.00000 133 -5.2986 2.00000 134 -5.2986 2.00000 135 -5.2322 2.00000 136 -5.2322 2.00000 137 -4.9851 2.00000 138 -4.9851 2.00000 139 -4.7720 2.00000 140 -4.7720 2.00000 141 -4.4595 2.00000 142 -4.4595 2.00000 143 -4.3022 2.00000 144 -4.3022 2.00000 145 -4.2351 2.00000 146 -4.2351 2.00000 147 -3.9137 2.00000 148 -3.9137 2.00000 149 -3.7510 2.00000 150 -3.7510 2.00000 151 -3.6933 2.00000 152 -3.6933 2.00000 153 -3.4817 2.00000 154 -3.4817 2.00000 155 -2.3928 2.00000 156 -2.3928 2.00000 157 -2.1852 2.00000 158 -2.1852 2.00000 159 -1.9241 2.00000 160 -1.9241 2.00000 161 -1.1121 0.00000 162 -1.1121 0.00000 163 0.3998 0.00000 164 0.3998 0.00000 165 1.2200 0.00000 166 1.2200 0.00000 167 1.5681 0.00000 168 1.5681 0.00000 169 1.8692 0.00000 170 1.8692 0.00000 171 2.1308 0.00000 172 2.1308 0.00000 173 2.4482 0.00000 174 2.4482 0.00000 175 2.6357 0.00000 176 2.6357 0.00000 177 2.9015 0.00000 178 2.9015 0.00000 179 3.0321 0.00000 180 3.0321 0.00000 181 3.1133 0.00000 182 3.1133 0.00000 183 3.2390 0.00000 184 3.2390 0.00000 185 3.3839 0.00000 186 3.3839 0.00000 187 3.5861 0.00000 188 3.5861 0.00000 189 3.7431 0.00000 190 3.7431 0.00000 191 3.9450 0.00000 192 3.9450 0.00000 193 4.2818 0.00000 194 4.2818 0.00000 195 4.4097 0.00000 196 4.4097 0.00000 197 4.5006 0.00000 198 4.5006 0.00000 199 4.6029 0.00000 200 4.6029 0.00000 201 4.7570 0.00000 202 4.7570 0.00000 203 4.9628 0.00000 204 4.9628 0.00000 205 4.9957 0.00000 206 4.9957 0.00000 207 5.1728 0.00000 208 5.1728 0.00000 209 5.1759 0.00000 210 5.1759 0.00000 211 5.4119 0.00000 212 5.4119 0.00000 213 5.5398 0.00000 214 5.5398 0.00000 215 5.6002 0.00000 216 5.6002 0.00000 217 5.6767 0.00000 218 5.6767 0.00000 219 5.8067 0.00000 220 5.8067 0.00000 221 5.9010 0.00000 222 5.9010 0.00000 223 5.9279 0.00000 224 5.9279 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5092 2.00000 2 -28.5088 2.00000 3 -26.3628 2.00000 4 -26.3601 2.00000 5 -25.6721 2.00000 6 -25.6579 2.00000 7 -25.5606 2.00000 8 -25.5497 2.00000 9 -25.2180 2.00000 10 -25.1984 2.00000 11 -25.1015 2.00000 12 -25.0894 2.00000 13 -24.6739 2.00000 14 -24.6718 2.00000 15 -24.4271 2.00000 16 -24.4149 2.00000 17 -24.3955 2.00000 18 -24.3945 2.00000 19 -24.1889 2.00000 20 -24.1874 2.00000 21 -24.0627 2.00000 22 -24.0612 2.00000 23 -23.2926 2.00000 24 -23.2783 2.00000 25 -23.1104 2.00000 26 -23.1077 2.00000 27 -22.1345 2.00000 28 -22.1304 2.00000 29 -21.8419 2.00000 30 -21.8281 2.00000 31 -21.5528 2.00000 32 -21.5255 2.00000 33 -21.2719 2.00000 34 -21.2194 2.00000 35 -20.3382 2.00000 36 -20.3070 2.00000 37 -20.2529 2.00000 38 -20.2477 2.00000 39 -20.0597 2.00000 40 -20.0057 2.00000 41 -14.7639 2.00000 42 -14.7121 2.00000 43 -14.2266 2.00000 44 -14.2078 2.00000 45 -13.7298 2.00000 46 -13.7203 2.00000 47 -13.4172 2.00000 48 -13.3449 2.00000 49 -13.0870 2.00000 50 -13.0445 2.00000 51 -12.8174 2.00000 52 -12.7434 2.00000 53 -12.5649 2.00000 54 -12.5530 2.00000 55 -11.8496 2.00000 56 -11.7651 2.00000 57 -11.6661 2.00000 58 -11.6398 2.00000 59 -11.4318 2.00000 60 -11.3237 2.00000 61 -11.2894 2.00000 62 -11.1261 2.00000 63 -10.9593 2.00000 64 -10.8614 2.00000 65 -10.7895 2.00000 66 -10.7794 2.00000 67 -10.7235 2.00000 68 -10.6464 2.00000 69 -10.6061 2.00000 70 -10.4563 2.00000 71 -10.2333 2.00000 72 -10.2274 2.00000 73 -10.0775 2.00000 74 -10.0764 2.00000 75 -10.0249 2.00000 76 -9.9702 2.00000 77 -9.9546 2.00000 78 -9.9322 2.00000 79 -9.7289 2.00000 80 -9.6795 2.00000 81 -9.6720 2.00000 82 -9.6691 2.00000 83 -9.5425 2.00000 84 -9.5218 2.00000 85 -9.0550 2.00000 86 -8.9989 2.00000 87 -8.7492 2.00000 88 -8.7360 2.00000 89 -8.6093 2.00000 90 -8.5485 2.00000 91 -8.3973 2.00000 92 -8.3776 2.00000 93 -8.2925 2.00000 94 -8.2719 2.00000 95 -8.1619 2.00000 96 -8.1538 2.00000 97 -8.1082 2.00000 98 -8.0865 2.00000 99 -8.0297 2.00000 100 -8.0163 2.00000 101 -7.9729 2.00000 102 -7.9651 2.00000 103 -7.8843 2.00000 104 -7.8409 2.00000 105 -7.7710 2.00000 106 -7.7492 2.00000 107 -7.6613 2.00000 108 -7.6564 2.00000 109 -7.5603 2.00000 110 -7.5553 2.00000 111 -7.5286 2.00000 112 -7.4513 2.00000 113 -7.4309 2.00000 114 -7.3765 2.00000 115 -7.1530 2.00000 116 -7.0188 2.00000 117 -6.9553 2.00000 118 -6.7504 2.00000 119 -6.7243 2.00000 120 -6.7046 2.00000 121 -6.6534 2.00000 122 -6.6436 2.00000 123 -6.4404 2.00000 124 -6.3758 2.00000 125 -6.3466 2.00000 126 -6.2607 2.00000 127 -6.2500 2.00000 128 -6.2133 2.00000 129 -6.1736 2.00000 130 -6.1538 2.00000 131 -6.0745 2.00000 132 -6.0628 2.00000 133 -5.3829 2.00000 134 -5.2992 2.00000 135 -5.2754 2.00000 136 -5.1750 2.00000 137 -4.9917 2.00000 138 -4.9105 2.00000 139 -4.8090 2.00000 140 -4.8049 2.00000 141 -4.5109 2.00000 142 -4.3987 2.00000 143 -4.3605 2.00000 144 -4.3064 2.00000 145 -4.2311 2.00000 146 -4.2095 2.00000 147 -3.9254 2.00000 148 -3.9105 2.00000 149 -3.8083 2.00000 150 -3.7173 2.00000 151 -3.6866 2.00000 152 -3.6839 2.00000 153 -3.4936 2.00000 154 -3.4419 2.00000 155 -2.4103 2.00000 156 -2.3756 2.00000 157 -2.2172 2.00000 158 -2.1410 2.00000 159 -1.9330 2.00000 160 -1.9144 2.00000 161 -0.9203 0.00000 162 -0.7650 0.00000 163 0.1884 0.00000 164 0.3046 0.00000 165 0.9029 0.00000 166 1.0662 0.00000 167 1.5465 0.00000 168 1.6724 0.00000 169 2.0515 0.00000 170 2.0786 0.00000 171 2.0940 0.00000 172 2.2683 0.00000 173 2.4795 0.00000 174 2.5269 0.00000 175 2.6242 0.00000 176 2.6765 0.00000 177 2.8448 0.00000 178 2.8901 0.00000 179 2.9861 0.00000 180 3.1173 0.00000 181 3.1570 0.00000 182 3.1583 0.00000 183 3.2433 0.00000 184 3.2548 0.00000 185 3.3414 0.00000 186 3.4030 0.00000 187 3.6046 0.00000 188 3.6312 0.00000 189 3.6930 0.00000 190 3.7182 0.00000 191 3.8690 0.00000 192 3.9026 0.00000 193 4.1686 0.00000 194 4.1758 0.00000 195 4.3306 0.00000 196 4.3884 0.00000 197 4.4627 0.00000 198 4.4836 0.00000 199 4.6561 0.00000 200 4.6885 0.00000 201 4.8054 0.00000 202 4.8387 0.00000 203 4.8620 0.00000 204 4.9804 0.00000 205 5.0084 0.00000 206 5.0124 0.00000 207 5.0528 0.00000 208 5.2027 0.00000 209 5.2573 0.00000 210 5.3624 0.00000 211 5.4043 0.00000 212 5.4910 0.00000 213 5.5903 0.00000 214 5.5990 0.00000 215 5.6566 0.00000 216 5.6608 0.00000 217 5.6788 0.00000 218 5.7250 0.00000 219 5.7823 0.00000 220 5.8241 0.00000 221 5.8730 0.00000 222 5.8850 0.00000 223 5.9254 0.00000 224 6.0171 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.003 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.003 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.31098 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78639.75229 79017.28489-85549.09306 -396.91406 380.49346 320.68427 Hartree 83413.57196 83742.29289-77787.54942 -203.36463 191.94603 186.08703 E(xc) -1470.65898 -1470.12469 -1473.83587 -0.92972 0.97606 0.89055 Local ************************158970.60190 564.41919 -537.33974 -479.92270 n-local -842.98405 -835.60706 -856.92254 -3.11370 0.70671 1.01940 augment 207.03705 208.92722 220.00251 2.28881 -2.26721 -1.64863 Kinetic 6066.74266 6080.80372 6266.42776 38.04291 -34.13495 -28.29192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68812 -6.43864 -5.83951 0.06248 -0.14327 0.00753 ------------------------------------------------------------------------------------- Total 3.41867 1.15464 -3.46957 0.49129 0.23707 -1.17446 in kB 2.95100 0.99669 -2.99494 0.42408 0.20464 -1.01380 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 0.185E+01 0.145E+03 -.302E+01 -.130E+01 -.146E+03 -.542E+00 -.568E+00 0.150E+01 0.500E-03 0.112E-03 -.171E-02 0.357E+01 0.185E+01 0.145E+03 -.302E+01 -.130E+01 -.146E+03 -.542E+00 -.568E+00 0.150E+01 0.500E-03 0.112E-03 -.171E-02 -.993E-01 0.363E+00 -.279E+03 -.142E+00 -.985E+00 0.278E+03 0.253E+00 0.640E+00 0.110E+01 -.374E-03 -.232E-03 0.109E-02 -.993E-01 0.363E+00 -.279E+03 -.142E+00 -.985E+00 0.278E+03 0.253E+00 0.640E+00 0.110E+01 -.374E-03 -.232E-03 0.109E-02 -.110E+02 -.741E+01 -.288E+03 0.953E+01 0.888E+01 0.282E+03 0.147E+01 -.145E+01 0.595E+01 0.814E-03 0.689E-03 0.938E-03 0.499E+01 0.418E+01 0.992E+03 -.619E+01 -.690E+01 -.998E+03 0.124E+01 0.280E+01 0.611E+01 -.223E-02 -.244E-03 0.318E-02 -.110E+02 -.741E+01 -.288E+03 0.953E+01 0.888E+01 0.282E+03 0.147E+01 -.145E+01 0.595E+01 0.814E-03 0.689E-03 0.938E-03 0.499E+01 0.418E+01 0.992E+03 -.619E+01 -.690E+01 -.998E+03 0.124E+01 0.280E+01 0.611E+01 -.223E-02 -.244E-03 0.318E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 -.197E-02 0.248E-02 -.293E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.109E-01 -.436E-03 0.185E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 -.197E-02 0.248E-02 -.293E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.109E-01 -.436E-03 0.185E-02 -.160E+02 -.892E+02 -.857E+03 0.179E+02 0.100E+03 0.887E+03 -.187E+01 -.109E+02 -.304E+02 0.490E-02 -.540E-03 0.588E-02 -.162E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.334E+01 0.422E+02 0.329E+02 -.238E-03 -.104E-03 0.120E-01 -.160E+02 -.892E+02 -.857E+03 0.179E+02 0.100E+03 0.887E+03 -.187E+01 -.109E+02 -.304E+02 0.490E-02 -.540E-03 0.588E-02 -.162E+02 0.234E+03 0.125E+04 0.196E+02 -.276E+03 -.128E+04 -.334E+01 0.422E+02 0.329E+02 -.238E-03 -.104E-03 0.120E-01 0.841E+01 -.202E+03 0.361E+02 -.111E+02 0.243E+03 -.670E+02 0.273E+01 -.408E+02 0.309E+02 -.213E-02 0.207E-02 0.188E-02 0.599E+02 0.983E+02 0.479E+03 -.647E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.294E+02 -.514E-02 -.237E-02 0.389E-02 0.841E+01 -.202E+03 0.361E+02 -.111E+02 0.243E+03 -.670E+02 0.273E+01 -.408E+02 0.309E+02 -.213E-02 0.207E-02 0.188E-02 0.599E+02 0.983E+02 0.479E+03 -.647E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.294E+02 -.514E-02 -.237E-02 0.389E-02 0.175E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.343E+02 0.267E+02 0.775E+01 0.107E-02 0.759E-03 0.206E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.339E+02 -.201E+02 0.713E+01 0.310E-02 0.436E-02 0.292E-02 0.175E+03 0.145E+03 -.239E+03 -.209E+03 -.172E+03 0.231E+03 0.343E+02 0.267E+02 0.775E+01 0.107E-02 0.759E-03 0.206E-02 -.230E+03 -.106E+03 0.104E+04 0.264E+03 0.126E+03 -.104E+04 -.339E+02 -.201E+02 0.713E+01 0.310E-02 0.436E-02 0.292E-02 -.492E+01 -.155E+02 0.194E+03 -.106E+02 0.940E+01 -.229E+03 0.155E+02 0.609E+01 0.347E+02 -.237E-02 0.904E-02 -.157E-01 0.162E+02 0.281E+02 0.593E+03 -.709E+01 -.393E+02 -.566E+03 -.912E+01 0.112E+02 -.267E+02 -.921E-03 -.173E-01 -.944E-02 -.492E+01 -.155E+02 0.194E+03 -.106E+02 0.940E+01 -.229E+03 0.155E+02 0.609E+01 0.347E+02 -.237E-02 0.904E-02 -.157E-01 0.162E+02 0.281E+02 0.593E+03 -.709E+01 -.393E+02 -.566E+03 -.912E+01 0.112E+02 -.267E+02 -.921E-03 -.173E-01 -.944E-02 -.380E+02 0.407E+02 0.943E+02 0.742E+02 -.495E+02 -.757E+02 -.362E+02 0.875E+01 -.187E+02 -.519E-02 0.272E-01 -.654E-02 0.443E+02 -.550E+02 0.730E+03 -.669E+02 0.618E+02 -.718E+03 0.227E+02 -.689E+01 -.119E+02 -.102E-01 -.386E-03 -.193E-02 -.380E+02 0.407E+02 0.943E+02 0.742E+02 -.495E+02 -.757E+02 -.362E+02 0.875E+01 -.187E+02 -.519E-02 0.272E-01 -.654E-02 0.443E+02 -.550E+02 0.730E+03 -.669E+02 0.618E+02 -.718E+03 0.227E+02 -.689E+01 -.119E+02 -.102E-01 -.386E-03 -.193E-02 0.551E+02 -.291E+02 0.169E+03 -.752E+02 0.376E+02 -.137E+03 0.201E+02 -.847E+01 -.317E+02 -.284E-03 -.386E-02 -.490E-02 -.572E+02 -.877E+01 0.523E+03 0.438E+02 -.429E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 -.142E-02 0.606E-02 -.427E-02 0.551E+02 -.291E+02 0.169E+03 -.752E+02 0.376E+02 -.137E+03 0.201E+02 -.847E+01 -.317E+02 -.284E-03 -.386E-02 -.490E-02 -.572E+02 -.877E+01 0.523E+03 0.438E+02 -.429E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 -.142E-02 0.606E-02 -.427E-02 0.470E+01 -.811E+01 -.754E+03 -.224E+02 0.917E+01 0.782E+03 0.177E+02 -.104E+01 -.281E+02 0.185E-01 0.663E-02 0.910E-02 0.310E+02 0.815E+01 -.108E+04 -.523E+02 0.814E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 0.568E-02 -.575E-02 -.361E-02 0.470E+01 -.811E+01 -.754E+03 -.224E+02 0.917E+01 0.782E+03 0.177E+02 -.104E+01 -.281E+02 0.185E-01 0.663E-02 0.910E-02 0.310E+02 0.815E+01 -.108E+04 -.523E+02 0.814E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 0.568E-02 -.575E-02 -.361E-02 0.175E+01 0.160E+01 -.787E+03 0.148E+02 0.791E+00 0.814E+03 -.166E+02 -.238E+01 -.267E+02 0.100E-01 -.171E-02 0.123E-01 -.317E+02 0.941E+01 -.108E+04 0.534E+02 0.847E+01 0.110E+04 -.217E+02 -.179E+02 -.269E+02 -.197E-02 0.211E-02 0.126E-02 0.175E+01 0.160E+01 -.787E+03 0.148E+02 0.791E+00 0.814E+03 -.166E+02 -.238E+01 -.267E+02 0.100E-01 -.171E-02 0.123E-01 -.317E+02 0.941E+01 -.108E+04 0.534E+02 0.847E+01 0.110E+04 -.217E+02 -.179E+02 -.269E+02 -.197E-02 0.211E-02 0.126E-02 -.298E+02 -.348E+02 -.110E+04 0.547E+02 0.410E+02 0.106E+04 -.249E+02 -.620E+01 0.335E+02 0.103E-01 -.370E-02 -.207E-02 0.564E+01 -.930E+01 -.396E+03 -.440E+01 0.241E+02 0.421E+03 -.123E+01 -.148E+02 -.248E+02 -.206E-02 -.128E-01 0.741E-02 -.298E+02 -.348E+02 -.110E+04 0.547E+02 0.410E+02 0.106E+04 -.249E+02 -.620E+01 0.335E+02 0.103E-01 -.370E-02 -.207E-02 0.564E+01 -.930E+01 -.396E+03 -.440E+01 0.241E+02 0.421E+03 -.123E+01 -.148E+02 -.248E+02 -.206E-02 -.128E-01 0.741E-02 0.909E+01 -.534E+02 -.244E+02 -.107E+02 0.598E+02 0.294E+02 0.166E+01 -.641E+01 -.507E+01 -.270E-03 0.444E-03 -.179E-02 0.108E+01 0.122E+02 0.173E+03 0.704E+00 -.151E+02 -.178E+03 -.177E+01 0.293E+01 0.458E+01 -.476E-03 -.436E-03 0.449E-03 0.909E+01 -.534E+02 -.244E+02 -.107E+02 0.598E+02 0.294E+02 0.166E+01 -.641E+01 -.507E+01 -.270E-03 0.444E-03 -.179E-02 0.108E+01 0.122E+02 0.173E+03 0.704E+00 -.151E+02 -.178E+03 -.177E+01 0.293E+01 0.458E+01 -.476E-03 -.436E-03 0.449E-03 -.497E+02 0.318E+02 -.435E+01 0.559E+02 -.362E+02 0.761E+01 -.618E+01 0.448E+01 -.324E+01 0.175E-03 0.277E-03 -.137E-02 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.542E+01 -.504E+01 0.220E+01 -.670E-03 -.536E-03 -.410E-03 -.497E+02 0.318E+02 -.435E+01 0.559E+02 -.362E+02 0.761E+01 -.618E+01 0.448E+01 -.324E+01 0.175E-03 0.277E-03 -.137E-02 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.542E+01 -.504E+01 0.220E+01 -.670E-03 -.536E-03 -.410E-03 0.566E+02 0.516E+02 0.525E+02 -.627E+02 -.567E+02 -.548E+02 0.615E+01 0.510E+01 0.240E+01 -.113E-02 0.980E-03 -.124E-02 -.350E+02 -.243E+02 0.114E+03 0.411E+02 0.282E+02 -.114E+03 -.608E+01 -.388E+01 -.250E+00 -.519E-04 0.432E-03 0.526E-04 0.566E+02 0.516E+02 0.525E+02 -.627E+02 -.567E+02 -.548E+02 0.615E+01 0.510E+01 0.240E+01 -.113E-02 0.980E-03 -.124E-02 -.350E+02 -.243E+02 0.114E+03 0.411E+02 0.282E+02 -.114E+03 -.608E+01 -.388E+01 -.250E+00 -.519E-04 0.432E-03 0.526E-04 0.247E+02 -.575E+02 0.245E+02 -.277E+02 0.648E+02 -.253E+02 0.289E+01 -.727E+01 0.814E+00 -.162E-03 0.646E-03 -.117E-02 -.863E+01 0.218E+02 0.190E+03 0.920E+01 -.273E+02 -.195E+03 -.570E+00 0.543E+01 0.476E+01 -.619E-03 0.410E-04 0.315E-03 0.247E+02 -.575E+02 0.245E+02 -.277E+02 0.648E+02 -.253E+02 0.289E+01 -.727E+01 0.814E+00 -.162E-03 0.646E-03 -.117E-02 -.863E+01 0.218E+02 0.190E+03 0.920E+01 -.273E+02 -.195E+03 -.570E+00 0.543E+01 0.476E+01 -.619E-03 0.410E-04 0.315E-03 -.671E+02 -.208E+02 0.763E+02 0.742E+02 0.225E+02 -.795E+02 -.708E+01 -.165E+01 0.328E+01 0.722E-05 -.302E-03 -.905E-03 0.148E+01 -.254E+01 0.162E+03 -.489E+01 0.309E+01 -.167E+03 0.343E+01 -.549E+00 0.472E+01 0.129E-03 0.431E-03 0.162E-03 -.671E+02 -.208E+02 0.763E+02 0.742E+02 0.225E+02 -.795E+02 -.708E+01 -.165E+01 0.328E+01 0.722E-05 -.302E-03 -.905E-03 0.148E+01 -.254E+01 0.162E+03 -.489E+01 0.309E+01 -.167E+03 0.343E+01 -.549E+00 0.472E+01 0.129E-03 0.431E-03 0.162E-03 0.298E+02 0.262E+02 0.818E+02 -.319E+02 -.299E+02 -.856E+02 0.216E+01 0.379E+01 0.379E+01 0.306E-04 -.637E-04 -.487E-03 -.595E+02 -.336E+02 0.114E+03 0.663E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.159E+01 0.118E-03 0.326E-03 -.495E-03 0.298E+02 0.262E+02 0.818E+02 -.319E+02 -.299E+02 -.856E+02 0.216E+01 0.379E+01 0.379E+01 0.306E-04 -.637E-04 -.487E-03 -.595E+02 -.336E+02 0.114E+03 0.663E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.159E+01 0.118E-03 0.326E-03 -.495E-03 0.317E+01 -.220E+02 -.403E+02 -.435E+01 0.264E+02 0.346E+02 0.118E+01 -.435E+01 0.569E+01 0.105E-02 0.595E-03 0.443E-03 0.150E+02 0.628E+02 -.149E+03 -.152E+02 -.700E+02 0.147E+03 0.244E+00 0.721E+01 0.246E+01 0.466E-03 0.144E-03 0.262E-03 0.317E+01 -.220E+02 -.403E+02 -.435E+01 0.264E+02 0.346E+02 0.118E+01 -.435E+01 0.569E+01 0.105E-02 0.595E-03 0.443E-03 0.150E+02 0.628E+02 -.149E+03 -.152E+02 -.700E+02 0.147E+03 0.244E+00 0.721E+01 0.246E+01 0.466E-03 0.144E-03 0.262E-03 -.488E+02 0.129E+02 -.104E+03 0.550E+02 -.168E+02 0.102E+03 -.620E+01 0.391E+01 0.139E+01 0.633E-03 0.818E-03 0.712E-03 -.524E+02 -.205E+02 -.149E+03 0.588E+02 0.230E+02 0.146E+03 -.637E+01 -.251E+01 0.311E+01 0.525E-03 -.306E-03 0.280E-03 -.488E+02 0.129E+02 -.104E+03 0.550E+02 -.168E+02 0.102E+03 -.620E+01 0.391E+01 0.139E+01 0.633E-03 0.818E-03 0.712E-03 -.524E+02 -.205E+02 -.149E+03 0.588E+02 0.230E+02 0.146E+03 -.637E+01 -.251E+01 0.311E+01 0.525E-03 -.306E-03 0.280E-03 0.474E+02 0.154E+02 -.105E+03 -.534E+02 -.194E+02 0.104E+03 0.598E+01 0.395E+01 0.159E+01 -.451E-04 -.666E-03 0.856E-03 0.519E+02 -.171E+02 -.145E+03 -.583E+02 0.194E+02 0.141E+03 0.647E+01 -.233E+01 0.327E+01 -.113E-03 -.555E-04 0.359E-03 0.474E+02 0.154E+02 -.105E+03 -.534E+02 -.194E+02 0.104E+03 0.598E+01 0.395E+01 0.159E+01 -.451E-04 -.666E-03 0.856E-03 0.519E+02 -.171E+02 -.145E+03 -.583E+02 0.194E+02 0.141E+03 0.647E+01 -.233E+01 0.327E+01 -.113E-03 -.555E-04 0.359E-03 -.345E+01 -.138E+02 -.494E+02 0.455E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.516E+01 0.484E-03 0.234E-03 0.651E-03 -.131E+02 0.663E+02 -.154E+03 0.132E+02 -.739E+02 0.152E+03 -.108E+00 0.753E+01 0.201E+01 0.623E-04 -.264E-04 0.250E-03 -.345E+01 -.138E+02 -.494E+02 0.455E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.516E+01 0.484E-03 0.234E-03 0.651E-03 -.131E+02 0.663E+02 -.154E+03 0.132E+02 -.739E+02 0.152E+03 -.108E+00 0.753E+01 0.201E+01 0.623E-04 -.264E-04 0.250E-03 0.626E+02 -.513E+02 -.211E+03 -.689E+02 0.565E+02 0.213E+03 0.633E+01 -.510E+01 -.226E+01 0.174E-04 -.138E-03 0.191E-03 0.381E+02 0.104E+02 -.437E+01 -.448E+02 -.120E+02 0.341E+00 0.663E+01 0.158E+01 0.399E+01 -.799E-04 -.823E-03 0.268E-03 0.626E+02 -.513E+02 -.211E+03 -.689E+02 0.565E+02 0.213E+03 0.633E+01 -.510E+01 -.226E+01 0.174E-04 -.138E-03 0.191E-03 0.381E+02 0.104E+02 -.437E+01 -.448E+02 -.120E+02 0.341E+00 0.663E+01 0.158E+01 0.399E+01 -.799E-04 -.823E-03 0.268E-03 -.146E+02 0.526E+02 -.245E+03 0.161E+02 -.584E+02 0.251E+03 -.148E+01 0.571E+01 -.607E+01 0.800E-03 -.876E-04 -.962E-05 -.331E+02 0.215E+02 -.587E+01 0.394E+02 -.241E+02 0.195E+01 -.633E+01 0.262E+01 0.389E+01 -.916E-04 -.911E-03 -.525E-05 -.146E+02 0.526E+02 -.245E+03 0.161E+02 -.584E+02 0.251E+03 -.148E+01 0.571E+01 -.607E+01 0.800E-03 -.876E-04 -.962E-05 -.331E+02 0.215E+02 -.587E+01 0.394E+02 -.241E+02 0.195E+01 -.633E+01 0.262E+01 0.389E+01 -.916E-04 -.911E-03 -.525E-05 ----------------------------------------------------------------------------------------------- -.532E+01 0.382E+02 0.151E+03 -.639E-12 0.316E-12 -.444E-12 0.530E+01 -.382E+02 -.151E+03 0.165E-01 0.261E-01 0.201E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24698 -0.11257 15.13109 0.011671 0.003455 0.005169 3.35825 4.83773 15.13109 0.011671 0.003455 0.005169 6.96372 9.12993 21.22772 0.010325 0.010258 0.002901 3.35849 4.17963 21.22772 0.010325 0.010258 0.002901 3.26243 8.20042 19.00606 0.008182 0.016781 0.050959 3.79745 1.50572 12.62172 0.040400 0.082411 0.045786 6.86767 3.25013 19.00606 0.008182 0.016781 0.050959 0.19221 6.45601 12.62172 0.040400 0.082411 0.045786 0.90014 2.45994 18.78055 -0.007703 0.019984 0.011182 6.29896 7.38581 12.30160 -0.003780 -0.035151 -0.027960 4.50537 7.41023 18.78055 -0.007703 0.019984 0.011182 2.69372 2.43552 12.30160 -0.003780 -0.035151 -0.027960 3.35314 8.75527 20.47583 0.023654 -0.017371 -0.019970 3.89085 0.34580 11.76953 -0.007631 0.020160 0.037165 6.95838 3.80497 20.47583 0.023654 -0.017371 -0.019970 0.28561 5.29609 11.76953 -0.007631 0.020160 0.037165 3.11935 9.34176 18.13144 0.019525 0.004201 -0.006609 3.55601 0.99300 14.09659 0.009803 -0.029990 -0.046954 6.72459 4.39146 18.13144 0.019525 0.004201 -0.006609 -0.04922 5.94330 14.09659 0.009803 -0.029990 -0.046954 2.10065 7.28299 18.96427 -0.048297 -0.047963 0.001020 5.09302 2.28511 12.69550 0.002970 -0.043025 -0.009579 5.70588 2.33270 18.96427 -0.048297 -0.047963 0.001020 1.48779 7.23541 12.69550 0.002970 -0.043025 -0.009579 1.10895 0.60448 16.57342 -0.007921 0.008085 -0.008266 5.41440 8.78828 14.20347 -0.028739 0.058379 0.077694 4.71419 5.55477 16.57342 -0.007921 0.008085 -0.008266 1.80917 3.83798 14.20347 -0.028739 0.058379 0.077694 1.84414 5.20669 16.62956 -0.005668 -0.048712 -0.013619 4.87712 4.59441 13.88915 0.003456 -0.016505 -0.013783 5.44937 0.25639 16.62956 -0.005668 -0.048712 -0.013619 1.27189 9.54470 13.88915 0.003456 -0.016505 -0.013783 0.51584 7.71533 15.87437 0.013053 -0.028818 -0.042745 6.70620 1.89390 14.62032 -0.005278 0.002016 0.005857 4.12107 2.76504 15.87437 0.013053 -0.028818 -0.042745 3.10096 6.84420 14.62032 -0.005278 0.002016 0.005857 1.28663 0.57648 20.65193 -0.008161 0.013367 -0.000892 1.27371 7.88652 22.00958 0.001899 0.032786 0.015146 4.89187 5.52677 20.65193 -0.008161 0.013367 -0.000892 4.87894 2.93622 22.00958 0.001899 0.032786 0.015146 1.79460 5.50953 20.78253 -0.011332 0.001262 -0.007177 1.85600 2.90884 21.98009 -0.011335 0.016767 0.001778 5.39984 0.55923 20.78253 -0.011332 0.001262 -0.007177 5.46124 7.85914 21.98009 -0.011335 0.016767 0.001778 3.45711 5.10354 23.16054 -0.016410 0.027143 -0.005465 3.31739 3.35650 19.40927 0.018173 0.000409 -0.016302 7.06234 0.15324 23.16054 -0.016410 0.027143 -0.005465 6.92262 8.30679 19.40927 0.018173 0.000409 -0.016302 0.92867 1.34351 17.18113 0.000144 -0.003314 -0.004643 5.74173 8.25539 13.37022 0.016328 -0.026546 -0.055911 4.53391 6.29381 17.18113 0.000144 -0.003314 -0.004643 2.13650 3.30510 13.37022 0.016328 -0.026546 -0.055911 1.83395 0.08895 16.97492 0.016405 -0.005663 0.001352 4.72399 9.43891 13.91076 0.007848 -0.006371 -0.000712 5.43918 5.03925 16.97492 0.016405 -0.005663 0.001352 1.11876 4.48861 13.91076 0.007848 -0.006371 -0.000712 1.11390 4.62541 16.34573 0.016227 0.010226 -0.000843 5.72726 5.12285 13.91616 0.018801 0.017772 0.013526 4.71913 9.57571 16.34573 0.016227 0.010226 -0.000843 2.12203 0.17255 13.91616 0.018801 0.017772 0.013526 1.46426 6.11360 16.51691 -0.009943 0.017787 0.006390 4.97003 3.83570 13.23955 -0.007174 -0.002454 0.003746 5.06950 1.16331 16.51691 -0.009943 0.017787 0.006390 1.36479 8.78599 13.23955 -0.007174 -0.002454 0.003746 1.39158 7.91426 15.46519 -0.013806 -0.015771 0.026331 6.09916 2.00255 13.78386 0.002928 -0.002440 0.000983 4.99681 2.96396 15.46519 -0.013806 -0.015771 0.026331 2.49393 6.95284 13.78386 0.002928 -0.002440 0.000983 0.15584 7.03065 15.17104 0.011556 0.027919 0.018953 0.32615 2.37848 14.41408 0.000575 -0.005557 -0.001361 3.76108 2.08035 15.17104 0.011556 0.027919 0.018953 3.93139 7.32877 14.41408 0.000575 -0.005557 -0.001361 1.13128 1.17552 19.85987 -0.005880 -0.009844 -0.007932 1.25042 6.94981 21.67717 -0.006975 -0.031024 -0.017663 4.73651 6.12582 19.85987 -0.005880 -0.009844 -0.007932 4.85565 1.99951 21.67717 -0.006975 -0.031024 -0.017663 2.11239 0.05373 20.45309 -0.009620 0.004876 0.003838 2.11655 8.20939 21.58539 0.004915 -0.003483 -0.019963 5.71762 5.00402 20.45309 -0.009620 0.004876 0.003838 5.72179 3.25909 21.58539 0.004915 -0.003483 -0.019963 0.98271 4.97036 20.55629 -0.005435 -0.006777 0.001538 1.01399 3.20407 21.54134 -0.014895 0.012885 0.009554 4.58795 0.02007 20.55629 -0.005435 -0.006777 0.001538 4.61923 8.15437 21.54134 -0.014895 0.012885 0.009554 1.96204 6.11193 19.97320 0.000088 -0.008972 -0.000558 1.86615 1.95596 21.71064 -0.005884 -0.010233 -0.014442 5.56728 1.16163 19.97320 0.000088 -0.008972 -0.000558 5.47138 6.90626 21.71064 -0.005884 -0.010233 -0.014442 2.72100 5.67347 23.44214 0.011502 0.003734 -0.005120 2.49329 3.15128 18.90672 0.008601 -0.005123 -0.004091 6.32623 0.72317 23.44214 0.011502 0.003734 -0.005120 6.09852 8.10157 18.90672 0.008601 -0.005123 -0.004091 -0.00268 -0.49344 23.87206 -0.011230 -0.010733 0.003227 0.50106 7.97303 18.91692 -0.025931 0.009173 0.008466 3.60255 4.45686 23.87206 -0.011230 -0.010733 0.003227 4.10629 3.02274 18.91692 -0.025931 0.009173 0.008466 ----------------------------------------------------------------------------------- total drift: -0.007606 -0.004074 -0.000122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7665110236 eV energy without entropy= -504.7665110134 energy(sigma->0) = -504.76651102 d Force = 0.5474844E-03[ 0.485E-03, 0.610E-03] d Energy = 0.5525488E-03-0.506E-05 d Force =-0.1295401E+01[-0.129E+01,-0.130E+01] d Ewald =-0.1295401E+01 0.529E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000553 1 .order -0.000547 -0.000610 -0.000485 (g-gl).g = 0.680E-02 g.g = 0.818E-02 gl.gl = 0.389E-02 g(Force) = 0.818E-02 g(Stress)= 0.000E+00 ortho =-0.749E-03 gamma = 1.74944 trial = 0.08883 opt step = 0.35531 (harmonic = 0.43242) maximal distance =0.00509971 next E = -504.767444 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3662764E-03 (-0.6444839E-01) number of electron 320.0000006 magnetization augmentation part 24.2935811 magnetization free energy = -0.499455907494E+03 energy without entropy= -0.499455907481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1119730E-02 (-0.1207805E-02) number of electron 320.0000006 magnetization augmentation part 24.2932754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 1.0735 free energy = -0.499457027224E+03 energy without entropy= -0.499457027210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6975248E-04 (-0.2098618E-04) number of electron 320.0000006 magnetization augmentation part 24.2935903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 1.0173 2.1084 free energy = -0.499456957472E+03 energy without entropy= -0.499456957457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6267113E-05 (-0.1842058E-04) number of electron 320.0000006 magnetization augmentation part 24.2936745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 2.2839 0.9660 0.9660 free energy = -0.499456951205E+03 energy without entropy= -0.499456951190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8340976E-06 (-0.2960522E-05) number of electron 320.0000006 magnetization augmentation part 24.2936745 magnetization free energy = -0.499456952039E+03 energy without entropy= -0.499456952024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6243 2 -41.6243 3 -44.6045 4 -44.6045 5-100.0697 6 -96.0084 7-100.0697 8 -96.0084 9 -79.8430 10 -75.6660 11 -79.8430 12 -75.6660 13 -80.1695 14 -75.2873 15 -80.1695 16 -75.2873 17 -79.4039 18 -76.1522 19 -79.4039 20 -76.1522 21 -79.7475 22 -75.9051 23 -79.7475 24 -75.9051 25 -78.5324 26 -77.0734 27 -78.5324 28 -77.0734 29 -78.3775 30 -76.6552 31 -78.3775 32 -76.6552 33 -77.5283 34 -77.2595 35 -77.5283 36 -77.2595 37 -80.7405 38 -80.7676 39 -80.7405 40 -80.7676 41 -80.6999 42 -80.5661 43 -80.6999 44 -80.5661 45 -81.6619 46 -79.8845 47 -81.6619 48 -79.8845 49 -42.4632 50 -39.3765 51 -42.4632 52 -39.3765 53 -42.3236 54 -40.5025 55 -42.3236 56 -40.5025 57 -42.2754 58 -39.8443 59 -42.2754 60 -39.8443 61 -41.7902 62 -39.7483 63 -41.7902 64 -39.7483 65 -41.3543 66 -39.7070 67 -41.3543 68 -39.7070 69 -39.9890 70 -40.9795 71 -39.9890 72 -40.9795 73 -43.7805 74 -44.1965 75 -43.7805 76 -44.1965 77 -44.0743 78 -44.1771 79 -44.0743 80 -44.1771 81 -44.0111 82 -44.0849 83 -44.0111 84 -44.0849 85 -43.4367 86 -44.0555 87 -43.4367 88 -44.0555 89 -45.5267 90 -43.2660 91 -45.5267 92 -43.2660 93 -45.4808 94 -43.2284 95 -45.4808 96 -43.2284 E-fermi : -1.7146 XC(G=0): -4.2447 alpha+bet : -3.1374 Fermi energy: -1.7146320229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5168 2.00000 2 -28.4989 2.00000 3 -26.3659 2.00000 4 -26.3567 2.00000 5 -25.7257 2.00000 6 -25.6337 2.00000 7 -25.5158 2.00000 8 -25.4410 2.00000 9 -25.4177 2.00000 10 -25.1894 2.00000 11 -25.0646 2.00000 12 -25.0204 2.00000 13 -24.6110 2.00000 14 -24.6025 2.00000 15 -24.4103 2.00000 16 -24.3878 2.00000 17 -24.3790 2.00000 18 -24.3588 2.00000 19 -24.3112 2.00000 20 -24.3015 2.00000 21 -24.1327 2.00000 22 -24.0289 2.00000 23 -23.2943 2.00000 24 -23.2706 2.00000 25 -23.1074 2.00000 26 -23.1057 2.00000 27 -22.1470 2.00000 28 -22.1463 2.00000 29 -21.8071 2.00000 30 -21.7984 2.00000 31 -21.6085 2.00000 32 -21.5261 2.00000 33 -21.3099 2.00000 34 -21.1983 2.00000 35 -20.3512 2.00000 36 -20.2927 2.00000 37 -20.2553 2.00000 38 -20.2261 2.00000 39 -20.0832 2.00000 40 -20.0049 2.00000 41 -14.8305 2.00000 42 -14.4346 2.00000 43 -14.2272 2.00000 44 -14.2044 2.00000 45 -13.8478 2.00000 46 -13.7258 2.00000 47 -13.4641 2.00000 48 -13.1363 2.00000 49 -12.9742 2.00000 50 -12.8556 2.00000 51 -12.8459 2.00000 52 -12.8012 2.00000 53 -12.6013 2.00000 54 -12.5756 2.00000 55 -12.0677 2.00000 56 -11.8398 2.00000 57 -11.7568 2.00000 58 -11.6134 2.00000 59 -11.5566 2.00000 60 -11.3416 2.00000 61 -11.3104 2.00000 62 -11.2148 2.00000 63 -10.9959 2.00000 64 -10.8075 2.00000 65 -10.8015 2.00000 66 -10.7305 2.00000 67 -10.6737 2.00000 68 -10.6680 2.00000 69 -10.5840 2.00000 70 -10.4641 2.00000 71 -10.4112 2.00000 72 -10.2218 2.00000 73 -10.1675 2.00000 74 -10.0514 2.00000 75 -10.0302 2.00000 76 -10.0185 2.00000 77 -9.9588 2.00000 78 -9.7698 2.00000 79 -9.7421 2.00000 80 -9.7392 2.00000 81 -9.7267 2.00000 82 -9.6076 2.00000 83 -9.5969 2.00000 84 -9.4673 2.00000 85 -9.1686 2.00000 86 -8.8727 2.00000 87 -8.7071 2.00000 88 -8.6920 2.00000 89 -8.5056 2.00000 90 -8.4868 2.00000 91 -8.4784 2.00000 92 -8.3551 2.00000 93 -8.3468 2.00000 94 -8.3207 2.00000 95 -8.1973 2.00000 96 -8.1359 2.00000 97 -8.0877 2.00000 98 -8.0482 2.00000 99 -7.9646 2.00000 100 -7.9622 2.00000 101 -7.9065 2.00000 102 -7.9013 2.00000 103 -7.8778 2.00000 104 -7.8316 2.00000 105 -7.8103 2.00000 106 -7.7846 2.00000 107 -7.7439 2.00000 108 -7.7301 2.00000 109 -7.7140 2.00000 110 -7.5274 2.00000 111 -7.4846 2.00000 112 -7.4482 2.00000 113 -7.4475 2.00000 114 -7.2947 2.00000 115 -7.1158 2.00000 116 -6.9229 2.00000 117 -6.7991 2.00000 118 -6.7644 2.00000 119 -6.7487 2.00000 120 -6.7047 2.00000 121 -6.6990 2.00000 122 -6.6700 2.00000 123 -6.4685 2.00000 124 -6.4635 2.00000 125 -6.3264 2.00000 126 -6.3100 2.00000 127 -6.2239 2.00000 128 -6.2202 2.00000 129 -6.1695 2.00000 130 -6.0328 2.00000 131 -6.0222 2.00000 132 -5.9657 2.00000 133 -5.3654 2.00000 134 -5.2930 2.00000 135 -5.2789 2.00000 136 -5.1852 2.00000 137 -5.0057 2.00000 138 -4.9425 2.00000 139 -4.8183 2.00000 140 -4.7372 2.00000 141 -4.4788 2.00000 142 -4.4672 2.00000 143 -4.4012 2.00000 144 -4.2607 2.00000 145 -4.2479 2.00000 146 -4.1283 2.00000 147 -3.9111 2.00000 148 -3.8840 2.00000 149 -3.7863 2.00000 150 -3.7738 2.00000 151 -3.6741 2.00000 152 -3.6577 2.00000 153 -3.5624 2.00000 154 -3.4209 2.00000 155 -2.4328 2.00000 156 -2.3720 2.00000 157 -2.2336 2.00000 158 -2.1294 2.00000 159 -1.9268 2.00000 160 -1.9014 2.00000 161 -1.5319 0.00000 162 -0.3289 0.00000 163 -0.0153 0.00000 164 0.3415 0.00000 165 1.0381 0.00000 166 1.2353 0.00000 167 1.4733 0.00000 168 1.8314 0.00000 169 1.9333 0.00000 170 1.9719 0.00000 171 1.9853 0.00000 172 2.2036 0.00000 173 2.4521 0.00000 174 2.5070 0.00000 175 2.6975 0.00000 176 2.7555 0.00000 177 2.8406 0.00000 178 2.9578 0.00000 179 2.9650 0.00000 180 2.9960 0.00000 181 3.0111 0.00000 182 3.1625 0.00000 183 3.1766 0.00000 184 3.2576 0.00000 185 3.3388 0.00000 186 3.4972 0.00000 187 3.5660 0.00000 188 3.7244 0.00000 189 3.7425 0.00000 190 3.7587 0.00000 191 3.8145 0.00000 192 3.9393 0.00000 193 4.1189 0.00000 194 4.1351 0.00000 195 4.1630 0.00000 196 4.2151 0.00000 197 4.2990 0.00000 198 4.4573 0.00000 199 4.4755 0.00000 200 4.6164 0.00000 201 4.7125 0.00000 202 4.8835 0.00000 203 4.9493 0.00000 204 5.0081 0.00000 205 5.1888 0.00000 206 5.2278 0.00000 207 5.2776 0.00000 208 5.2845 0.00000 209 5.3256 0.00000 210 5.3421 0.00000 211 5.4527 0.00000 212 5.4840 0.00000 213 5.5584 0.00000 214 5.5906 0.00000 215 5.6417 0.00000 216 5.6543 0.00000 217 5.7138 0.00000 218 5.7843 0.00000 219 5.7985 0.00000 220 5.8835 0.00000 221 5.8927 0.00000 222 5.9416 0.00000 223 5.9632 0.00000 224 6.0544 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5101 2.00000 2 -28.5012 2.00000 3 -26.3632 2.00000 4 -26.3586 2.00000 5 -25.7071 2.00000 6 -25.6625 2.00000 7 -25.4956 2.00000 8 -25.4594 2.00000 9 -25.3710 2.00000 10 -25.2572 2.00000 11 -25.0581 2.00000 12 -25.0372 2.00000 13 -24.6676 2.00000 14 -24.6544 2.00000 15 -24.4250 2.00000 16 -24.4111 2.00000 17 -24.4037 2.00000 18 -24.3925 2.00000 19 -24.2004 2.00000 20 -24.1667 2.00000 21 -24.1108 2.00000 22 -24.0321 2.00000 23 -23.2894 2.00000 24 -23.2774 2.00000 25 -23.1071 2.00000 26 -23.1063 2.00000 27 -22.1437 2.00000 28 -22.1430 2.00000 29 -21.8365 2.00000 30 -21.8354 2.00000 31 -21.5632 2.00000 32 -21.5217 2.00000 33 -21.2728 2.00000 34 -21.2203 2.00000 35 -20.3323 2.00000 36 -20.2988 2.00000 37 -20.2616 2.00000 38 -20.2510 2.00000 39 -20.0570 2.00000 40 -20.0183 2.00000 41 -14.8081 2.00000 42 -14.6331 2.00000 43 -14.2222 2.00000 44 -14.2102 2.00000 45 -13.8570 2.00000 46 -13.7786 2.00000 47 -13.3194 2.00000 48 -13.2770 2.00000 49 -13.0872 2.00000 50 -13.0130 2.00000 51 -12.7861 2.00000 52 -12.7554 2.00000 53 -12.5829 2.00000 54 -12.5153 2.00000 55 -11.9734 2.00000 56 -11.9133 2.00000 57 -11.5810 2.00000 58 -11.5067 2.00000 59 -11.4707 2.00000 60 -11.2816 2.00000 61 -11.2525 2.00000 62 -11.2126 2.00000 63 -10.9556 2.00000 64 -10.8360 2.00000 65 -10.8052 2.00000 66 -10.7546 2.00000 67 -10.7029 2.00000 68 -10.6299 2.00000 69 -10.5776 2.00000 70 -10.4871 2.00000 71 -10.2894 2.00000 72 -10.2155 2.00000 73 -10.1084 2.00000 74 -10.0701 2.00000 75 -10.0338 2.00000 76 -9.9811 2.00000 77 -9.9654 2.00000 78 -9.9487 2.00000 79 -9.7634 2.00000 80 -9.7467 2.00000 81 -9.6790 2.00000 82 -9.5763 2.00000 83 -9.5520 2.00000 84 -9.4482 2.00000 85 -9.1106 2.00000 86 -8.8716 2.00000 87 -8.7992 2.00000 88 -8.7067 2.00000 89 -8.5663 2.00000 90 -8.5410 2.00000 91 -8.3966 2.00000 92 -8.3674 2.00000 93 -8.3127 2.00000 94 -8.2755 2.00000 95 -8.1954 2.00000 96 -8.1126 2.00000 97 -8.0790 2.00000 98 -8.0642 2.00000 99 -8.0411 2.00000 100 -8.0300 2.00000 101 -8.0064 2.00000 102 -7.9697 2.00000 103 -7.9270 2.00000 104 -7.8242 2.00000 105 -7.8009 2.00000 106 -7.7481 2.00000 107 -7.7162 2.00000 108 -7.7053 2.00000 109 -7.6512 2.00000 110 -7.5094 2.00000 111 -7.4893 2.00000 112 -7.4744 2.00000 113 -7.4292 2.00000 114 -7.4243 2.00000 115 -7.0582 2.00000 116 -7.0180 2.00000 117 -6.8210 2.00000 118 -6.8044 2.00000 119 -6.7222 2.00000 120 -6.7033 2.00000 121 -6.6648 2.00000 122 -6.6152 2.00000 123 -6.4035 2.00000 124 -6.3885 2.00000 125 -6.3318 2.00000 126 -6.3246 2.00000 127 -6.2718 2.00000 128 -6.1949 2.00000 129 -6.1713 2.00000 130 -6.1520 2.00000 131 -6.0809 2.00000 132 -6.0593 2.00000 133 -5.3579 2.00000 134 -5.3197 2.00000 135 -5.2818 2.00000 136 -5.1971 2.00000 137 -4.9837 2.00000 138 -4.9455 2.00000 139 -4.8019 2.00000 140 -4.7676 2.00000 141 -4.4806 2.00000 142 -4.4705 2.00000 143 -4.3456 2.00000 144 -4.2909 2.00000 145 -4.2534 2.00000 146 -4.2052 2.00000 147 -3.9249 2.00000 148 -3.9177 2.00000 149 -3.7599 2.00000 150 -3.7465 2.00000 151 -3.6774 2.00000 152 -3.6747 2.00000 153 -3.5166 2.00000 154 -3.4463 2.00000 155 -2.4034 2.00000 156 -2.3747 2.00000 157 -2.2040 2.00000 158 -2.1524 2.00000 159 -1.9277 2.00000 160 -1.9158 2.00000 161 -1.1843 0.00000 162 -0.4690 0.00000 163 0.3272 0.00000 164 0.3882 0.00000 165 0.7591 0.00000 166 1.1295 0.00000 167 1.5250 0.00000 168 1.5864 0.00000 169 1.7585 0.00000 170 1.8525 0.00000 171 2.1780 0.00000 172 2.3388 0.00000 173 2.4455 0.00000 174 2.4803 0.00000 175 2.5992 0.00000 176 2.7167 0.00000 177 2.7612 0.00000 178 2.9180 0.00000 179 3.0541 0.00000 180 3.0907 0.00000 181 3.1543 0.00000 182 3.1589 0.00000 183 3.2761 0.00000 184 3.3589 0.00000 185 3.3774 0.00000 186 3.4800 0.00000 187 3.5190 0.00000 188 3.7089 0.00000 189 3.7491 0.00000 190 3.8323 0.00000 191 3.8847 0.00000 192 4.0516 0.00000 193 4.1612 0.00000 194 4.1903 0.00000 195 4.2493 0.00000 196 4.3700 0.00000 197 4.4722 0.00000 198 4.5221 0.00000 199 4.5862 0.00000 200 4.6412 0.00000 201 4.7782 0.00000 202 4.8019 0.00000 203 4.8776 0.00000 204 4.9672 0.00000 205 4.9905 0.00000 206 5.1121 0.00000 207 5.1287 0.00000 208 5.1913 0.00000 209 5.3010 0.00000 210 5.4180 0.00000 211 5.4187 0.00000 212 5.5081 0.00000 213 5.5093 0.00000 214 5.5318 0.00000 215 5.6256 0.00000 216 5.6266 0.00000 217 5.7475 0.00000 218 5.7810 0.00000 219 5.8100 0.00000 220 5.8423 0.00000 221 5.9185 0.00000 222 5.9237 0.00000 223 6.0061 0.00000 224 6.0252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5079 2.00000 2 -28.5079 2.00000 3 -26.3612 2.00000 4 -26.3612 2.00000 5 -25.6744 2.00000 6 -25.6744 2.00000 7 -25.5363 2.00000 8 -25.5363 2.00000 9 -25.2194 2.00000 10 -25.2194 2.00000 11 -25.0795 2.00000 12 -25.0795 2.00000 13 -24.6050 2.00000 14 -24.6050 2.00000 15 -24.3991 2.00000 16 -24.3991 2.00000 17 -24.3684 2.00000 18 -24.3684 2.00000 19 -24.3076 2.00000 20 -24.3076 2.00000 21 -24.0761 2.00000 22 -24.0761 2.00000 23 -23.2828 2.00000 24 -23.2828 2.00000 25 -23.1067 2.00000 26 -23.1067 2.00000 27 -22.1467 2.00000 28 -22.1467 2.00000 29 -21.8043 2.00000 30 -21.8043 2.00000 31 -21.5647 2.00000 32 -21.5647 2.00000 33 -21.2584 2.00000 34 -21.2584 2.00000 35 -20.3181 2.00000 36 -20.3181 2.00000 37 -20.2400 2.00000 38 -20.2400 2.00000 39 -20.0450 2.00000 40 -20.0450 2.00000 41 -14.6844 2.00000 42 -14.6844 2.00000 43 -14.2167 2.00000 44 -14.2167 2.00000 45 -13.6195 2.00000 46 -13.6195 2.00000 47 -13.4225 2.00000 48 -13.4225 2.00000 49 -12.9186 2.00000 50 -12.9186 2.00000 51 -12.8315 2.00000 52 -12.8315 2.00000 53 -12.6279 2.00000 54 -12.6279 2.00000 55 -11.9062 2.00000 56 -11.9062 2.00000 57 -11.6216 2.00000 58 -11.6216 2.00000 59 -11.4732 2.00000 60 -11.4732 2.00000 61 -11.2886 2.00000 62 -11.2886 2.00000 63 -10.8840 2.00000 64 -10.8840 2.00000 65 -10.7566 2.00000 66 -10.7566 2.00000 67 -10.7307 2.00000 68 -10.7307 2.00000 69 -10.5807 2.00000 70 -10.5807 2.00000 71 -10.2801 2.00000 72 -10.2801 2.00000 73 -10.0887 2.00000 74 -10.0887 2.00000 75 -10.0080 2.00000 76 -10.0080 2.00000 77 -9.8352 2.00000 78 -9.8352 2.00000 79 -9.7157 2.00000 80 -9.7157 2.00000 81 -9.6945 2.00000 82 -9.6945 2.00000 83 -9.5658 2.00000 84 -9.5658 2.00000 85 -8.9802 2.00000 86 -8.9802 2.00000 87 -8.6970 2.00000 88 -8.6970 2.00000 89 -8.5091 2.00000 90 -8.5091 2.00000 91 -8.4424 2.00000 92 -8.4424 2.00000 93 -8.3290 2.00000 94 -8.3290 2.00000 95 -8.1431 2.00000 96 -8.1431 2.00000 97 -8.0640 2.00000 98 -8.0640 2.00000 99 -8.0172 2.00000 100 -8.0172 2.00000 101 -7.9340 2.00000 102 -7.9340 2.00000 103 -7.8432 2.00000 104 -7.8432 2.00000 105 -7.7509 2.00000 106 -7.7509 2.00000 107 -7.7213 2.00000 108 -7.7213 2.00000 109 -7.5436 2.00000 110 -7.5436 2.00000 111 -7.4825 2.00000 112 -7.4825 2.00000 113 -7.4177 2.00000 114 -7.4177 2.00000 115 -7.0674 2.00000 116 -7.0674 2.00000 117 -6.8624 2.00000 118 -6.8624 2.00000 119 -6.7010 2.00000 120 -6.7010 2.00000 121 -6.6646 2.00000 122 -6.6646 2.00000 123 -6.4207 2.00000 124 -6.4207 2.00000 125 -6.2977 2.00000 126 -6.2977 2.00000 127 -6.1982 2.00000 128 -6.1982 2.00000 129 -6.1392 2.00000 130 -6.1392 2.00000 131 -6.0005 2.00000 132 -6.0005 2.00000 133 -5.2976 2.00000 134 -5.2976 2.00000 135 -5.2294 2.00000 136 -5.2294 2.00000 137 -4.9902 2.00000 138 -4.9902 2.00000 139 -4.7734 2.00000 140 -4.7734 2.00000 141 -4.4604 2.00000 142 -4.4604 2.00000 143 -4.3051 2.00000 144 -4.3051 2.00000 145 -4.2369 2.00000 146 -4.2369 2.00000 147 -3.9145 2.00000 148 -3.9145 2.00000 149 -3.7501 2.00000 150 -3.7501 2.00000 151 -3.6942 2.00000 152 -3.6942 2.00000 153 -3.4840 2.00000 154 -3.4840 2.00000 155 -2.3939 2.00000 156 -2.3939 2.00000 157 -2.1810 2.00000 158 -2.1810 2.00000 159 -1.9201 2.00000 160 -1.9201 2.00000 161 -1.1130 0.00000 162 -1.1130 0.00000 163 0.3981 0.00000 164 0.3981 0.00000 165 1.2200 0.00000 166 1.2200 0.00000 167 1.5676 0.00000 168 1.5676 0.00000 169 1.8694 0.00000 170 1.8694 0.00000 171 2.1297 0.00000 172 2.1297 0.00000 173 2.4483 0.00000 174 2.4483 0.00000 175 2.6350 0.00000 176 2.6350 0.00000 177 2.8998 0.00000 178 2.8998 0.00000 179 3.0296 0.00000 180 3.0296 0.00000 181 3.1154 0.00000 182 3.1154 0.00000 183 3.2376 0.00000 184 3.2376 0.00000 185 3.3819 0.00000 186 3.3819 0.00000 187 3.5826 0.00000 188 3.5826 0.00000 189 3.7326 0.00000 190 3.7326 0.00000 191 3.9435 0.00000 192 3.9435 0.00000 193 4.2810 0.00000 194 4.2810 0.00000 195 4.4029 0.00000 196 4.4029 0.00000 197 4.4999 0.00000 198 4.4999 0.00000 199 4.6040 0.00000 200 4.6040 0.00000 201 4.7564 0.00000 202 4.7564 0.00000 203 4.9611 0.00000 204 4.9611 0.00000 205 4.9943 0.00000 206 4.9943 0.00000 207 5.1731 0.00000 208 5.1731 0.00000 209 5.1763 0.00000 210 5.1763 0.00000 211 5.4147 0.00000 212 5.4147 0.00000 213 5.5410 0.00000 214 5.5410 0.00000 215 5.5997 0.00000 216 5.5997 0.00000 217 5.6769 0.00000 218 5.6769 0.00000 219 5.8033 0.00000 220 5.8033 0.00000 221 5.8974 0.00000 222 5.8974 0.00000 223 5.9214 0.00000 224 5.9214 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5058 2.00000 2 -28.5055 2.00000 3 -26.3621 2.00000 4 -26.3595 2.00000 5 -25.6697 2.00000 6 -25.6550 2.00000 7 -25.5609 2.00000 8 -25.5499 2.00000 9 -25.2167 2.00000 10 -25.1989 2.00000 11 -25.1007 2.00000 12 -25.0912 2.00000 13 -24.6706 2.00000 14 -24.6692 2.00000 15 -24.4222 2.00000 16 -24.4096 2.00000 17 -24.3985 2.00000 18 -24.3976 2.00000 19 -24.1868 2.00000 20 -24.1857 2.00000 21 -24.0661 2.00000 22 -24.0634 2.00000 23 -23.2904 2.00000 24 -23.2760 2.00000 25 -23.1085 2.00000 26 -23.1057 2.00000 27 -22.1456 2.00000 28 -22.1412 2.00000 29 -21.8450 2.00000 30 -21.8326 2.00000 31 -21.5496 2.00000 32 -21.5209 2.00000 33 -21.2774 2.00000 34 -21.2244 2.00000 35 -20.3336 2.00000 36 -20.2999 2.00000 37 -20.2554 2.00000 38 -20.2548 2.00000 39 -20.0637 2.00000 40 -20.0115 2.00000 41 -14.7635 2.00000 42 -14.7124 2.00000 43 -14.2262 2.00000 44 -14.2075 2.00000 45 -13.7287 2.00000 46 -13.7212 2.00000 47 -13.4168 2.00000 48 -13.3440 2.00000 49 -13.0864 2.00000 50 -13.0433 2.00000 51 -12.8162 2.00000 52 -12.7438 2.00000 53 -12.5644 2.00000 54 -12.5544 2.00000 55 -11.8491 2.00000 56 -11.7644 2.00000 57 -11.6654 2.00000 58 -11.6399 2.00000 59 -11.4291 2.00000 60 -11.3235 2.00000 61 -11.2884 2.00000 62 -11.1263 2.00000 63 -10.9579 2.00000 64 -10.8613 2.00000 65 -10.7885 2.00000 66 -10.7784 2.00000 67 -10.7223 2.00000 68 -10.6453 2.00000 69 -10.6057 2.00000 70 -10.4556 2.00000 71 -10.2333 2.00000 72 -10.2265 2.00000 73 -10.0788 2.00000 74 -10.0779 2.00000 75 -10.0262 2.00000 76 -9.9739 2.00000 77 -9.9611 2.00000 78 -9.9333 2.00000 79 -9.7278 2.00000 80 -9.6783 2.00000 81 -9.6699 2.00000 82 -9.6674 2.00000 83 -9.5446 2.00000 84 -9.5258 2.00000 85 -9.0595 2.00000 86 -9.0017 2.00000 87 -8.7482 2.00000 88 -8.7352 2.00000 89 -8.6094 2.00000 90 -8.5495 2.00000 91 -8.3979 2.00000 92 -8.3770 2.00000 93 -8.2914 2.00000 94 -8.2723 2.00000 95 -8.1607 2.00000 96 -8.1532 2.00000 97 -8.1062 2.00000 98 -8.0863 2.00000 99 -8.0298 2.00000 100 -8.0172 2.00000 101 -7.9718 2.00000 102 -7.9635 2.00000 103 -7.8831 2.00000 104 -7.8395 2.00000 105 -7.7698 2.00000 106 -7.7495 2.00000 107 -7.6605 2.00000 108 -7.6552 2.00000 109 -7.5624 2.00000 110 -7.5573 2.00000 111 -7.5295 2.00000 112 -7.4544 2.00000 113 -7.4308 2.00000 114 -7.3751 2.00000 115 -7.1562 2.00000 116 -7.0210 2.00000 117 -6.9575 2.00000 118 -6.7506 2.00000 119 -6.7234 2.00000 120 -6.7061 2.00000 121 -6.6529 2.00000 122 -6.6452 2.00000 123 -6.4420 2.00000 124 -6.3740 2.00000 125 -6.3454 2.00000 126 -6.2622 2.00000 127 -6.2499 2.00000 128 -6.2127 2.00000 129 -6.1719 2.00000 130 -6.1553 2.00000 131 -6.0719 2.00000 132 -6.0591 2.00000 133 -5.3826 2.00000 134 -5.2985 2.00000 135 -5.2727 2.00000 136 -5.1717 2.00000 137 -4.9960 2.00000 138 -4.9160 2.00000 139 -4.8104 2.00000 140 -4.8066 2.00000 141 -4.5120 2.00000 142 -4.3999 2.00000 143 -4.3627 2.00000 144 -4.3094 2.00000 145 -4.2327 2.00000 146 -4.2120 2.00000 147 -3.9257 2.00000 148 -3.9112 2.00000 149 -3.8080 2.00000 150 -3.7159 2.00000 151 -3.6871 2.00000 152 -3.6847 2.00000 153 -3.4954 2.00000 154 -3.4449 2.00000 155 -2.4118 2.00000 156 -2.3762 2.00000 157 -2.2126 2.00000 158 -2.1376 2.00000 159 -1.9288 2.00000 160 -1.9104 2.00000 161 -0.9213 0.00000 162 -0.7662 0.00000 163 0.1872 0.00000 164 0.3018 0.00000 165 0.9027 0.00000 166 1.0666 0.00000 167 1.5451 0.00000 168 1.6713 0.00000 169 2.0521 0.00000 170 2.0800 0.00000 171 2.0939 0.00000 172 2.2706 0.00000 173 2.4791 0.00000 174 2.5275 0.00000 175 2.6265 0.00000 176 2.6775 0.00000 177 2.8434 0.00000 178 2.8896 0.00000 179 2.9862 0.00000 180 3.1163 0.00000 181 3.1551 0.00000 182 3.1581 0.00000 183 3.2438 0.00000 184 3.2550 0.00000 185 3.3405 0.00000 186 3.4038 0.00000 187 3.6033 0.00000 188 3.6292 0.00000 189 3.6874 0.00000 190 3.7148 0.00000 191 3.8624 0.00000 192 3.8954 0.00000 193 4.1656 0.00000 194 4.1688 0.00000 195 4.3233 0.00000 196 4.3849 0.00000 197 4.4540 0.00000 198 4.4783 0.00000 199 4.6502 0.00000 200 4.6871 0.00000 201 4.8039 0.00000 202 4.8237 0.00000 203 4.8580 0.00000 204 4.9744 0.00000 205 5.0076 0.00000 206 5.0113 0.00000 207 5.0520 0.00000 208 5.1975 0.00000 209 5.2573 0.00000 210 5.3547 0.00000 211 5.4049 0.00000 212 5.4876 0.00000 213 5.5851 0.00000 214 5.5960 0.00000 215 5.6496 0.00000 216 5.6623 0.00000 217 5.6731 0.00000 218 5.7244 0.00000 219 5.7819 0.00000 220 5.8216 0.00000 221 5.8728 0.00000 222 5.8828 0.00000 223 5.9265 0.00000 224 6.0181 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289242 Edisp (eV): -5.31048 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78642.17138 79020.22966-85550.57651 -395.96819 380.81854 321.35348 Hartree 83416.21216 83745.62210-77789.82287 -203.09245 192.05667 186.32833 E(xc) -1470.66882 -1470.12510 -1473.83654 -0.92788 0.98289 0.89099 Local ************************158974.43710 563.27403 -537.55540 -480.68223 n-local -842.98727 -835.64282 -856.89774 -3.10228 0.71185 1.01567 augment 207.06033 208.91956 220.00230 2.28997 -2.29514 -1.65504 Kinetic 6067.04185 6080.67292 6266.27427 38.06330 -34.52406 -28.38748 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68751 -6.43843 -5.83900 0.06386 -0.13957 0.00499 ------------------------------------------------------------------------------------- Total 3.60202 1.01086 -3.52034 0.60037 0.05577 -1.13129 in kB 3.10927 0.87258 -3.03877 0.51824 0.04814 -0.97653 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.354E+01 0.174E+01 0.145E+03 -.298E+01 -.119E+01 -.146E+03 -.544E+00 -.557E+00 0.151E+01 -.201E-03 -.922E-04 -.332E-03 0.354E+01 0.174E+01 0.145E+03 -.298E+01 -.119E+01 -.146E+03 -.544E+00 -.557E+00 0.151E+01 -.201E-03 -.922E-04 -.332E-03 -.589E-01 0.379E+00 -.279E+03 -.179E+00 -.998E+00 0.278E+03 0.252E+00 0.642E+00 0.111E+01 0.114E-03 -.178E-03 0.596E-03 -.589E-01 0.379E+00 -.279E+03 -.179E+00 -.998E+00 0.278E+03 0.252E+00 0.642E+00 0.111E+01 0.114E-03 -.178E-03 0.596E-03 -.111E+02 -.730E+01 -.288E+03 0.965E+01 0.876E+01 0.282E+03 0.146E+01 -.146E+01 0.594E+01 0.228E-03 0.330E-03 0.141E-05 0.507E+01 0.472E+01 0.992E+03 -.627E+01 -.742E+01 -.998E+03 0.123E+01 0.272E+01 0.607E+01 0.186E-02 0.394E-03 0.290E-02 -.111E+02 -.730E+01 -.288E+03 0.965E+01 0.876E+01 0.282E+03 0.146E+01 -.146E+01 0.594E+01 0.228E-03 0.330E-03 0.141E-05 0.507E+01 0.472E+01 0.992E+03 -.627E+01 -.742E+01 -.998E+03 0.123E+01 0.272E+01 0.607E+01 0.186E-02 0.394E-03 0.290E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 0.136E-02 -.141E-02 0.492E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.187E+02 0.547E-02 -.177E-02 0.345E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 0.136E-02 -.141E-02 0.492E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.187E+02 0.547E-02 -.177E-02 0.345E-02 -.159E+02 -.892E+02 -.857E+03 0.178E+02 0.100E+03 0.887E+03 -.184E+01 -.109E+02 -.304E+02 -.804E-03 0.372E-04 0.989E-03 -.161E+02 0.234E+03 0.125E+04 0.194E+02 -.276E+03 -.128E+04 -.330E+01 0.421E+02 0.329E+02 0.732E-04 0.830E-03 0.142E-02 -.159E+02 -.892E+02 -.857E+03 0.178E+02 0.100E+03 0.887E+03 -.184E+01 -.109E+02 -.304E+02 -.804E-03 0.372E-04 0.989E-03 -.161E+02 0.234E+03 0.125E+04 0.194E+02 -.276E+03 -.128E+04 -.330E+01 0.421E+02 0.329E+02 0.732E-04 0.830E-03 0.142E-02 0.827E+01 -.202E+03 0.362E+02 -.110E+02 0.242E+03 -.671E+02 0.273E+01 -.408E+02 0.309E+02 -.614E-04 -.600E-03 -.320E-02 0.600E+02 0.983E+02 0.479E+03 -.648E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.294E+02 0.144E-02 0.101E-02 -.140E-02 0.827E+01 -.202E+03 0.362E+02 -.110E+02 0.242E+03 -.671E+02 0.273E+01 -.408E+02 0.309E+02 -.614E-04 -.600E-03 -.320E-02 0.600E+02 0.983E+02 0.479E+03 -.648E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.294E+02 0.144E-02 0.101E-02 -.140E-02 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.326E-03 0.159E-03 -.129E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 -.305E-02 -.170E-02 0.293E-02 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.778E+01 -.326E-03 0.159E-03 -.129E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 -.305E-02 -.170E-02 0.293E-02 -.481E+01 -.156E+02 0.194E+03 -.108E+02 0.952E+01 -.229E+03 0.156E+02 0.612E+01 0.347E+02 0.253E-02 -.410E-02 0.393E-04 0.161E+02 0.285E+02 0.593E+03 -.695E+01 -.398E+02 -.566E+03 -.914E+01 0.112E+02 -.266E+02 -.105E-02 0.723E-02 0.514E-02 -.481E+01 -.156E+02 0.194E+03 -.108E+02 0.952E+01 -.229E+03 0.156E+02 0.612E+01 0.347E+02 0.253E-02 -.410E-02 0.393E-04 0.161E+02 0.285E+02 0.593E+03 -.695E+01 -.398E+02 -.566E+03 -.914E+01 0.112E+02 -.266E+02 -.105E-02 0.723E-02 0.514E-02 -.378E+02 0.405E+02 0.942E+02 0.739E+02 -.494E+02 -.754E+02 -.361E+02 0.887E+01 -.188E+02 0.148E-02 -.135E-01 -.387E-02 0.442E+02 -.550E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.227E+02 -.694E+01 -.119E+02 0.428E-02 0.379E-03 0.202E-02 -.378E+02 0.405E+02 0.942E+02 0.739E+02 -.494E+02 -.754E+02 -.361E+02 0.887E+01 -.188E+02 0.148E-02 -.135E-01 -.387E-02 0.442E+02 -.550E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.227E+02 -.694E+01 -.119E+02 0.428E-02 0.379E-03 0.202E-02 0.550E+02 -.289E+02 0.169E+03 -.752E+02 0.374E+02 -.137E+03 0.201E+02 -.852E+01 -.317E+02 -.282E-03 0.274E-02 -.323E-02 -.574E+02 -.877E+01 0.523E+03 0.440E+02 -.435E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.627E-03 -.127E-02 -.147E-03 0.550E+02 -.289E+02 0.169E+03 -.752E+02 0.374E+02 -.137E+03 0.201E+02 -.852E+01 -.317E+02 -.282E-03 0.274E-02 -.323E-02 -.574E+02 -.877E+01 0.523E+03 0.440E+02 -.435E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.627E-03 -.127E-02 -.147E-03 0.468E+01 -.813E+01 -.754E+03 -.223E+02 0.910E+01 0.782E+03 0.177E+02 -.960E+00 -.281E+02 -.719E-02 -.382E-03 -.118E-02 0.309E+02 0.821E+01 -.108E+04 -.522E+02 0.807E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 -.190E-02 0.176E-02 0.426E-02 0.468E+01 -.813E+01 -.754E+03 -.223E+02 0.910E+01 0.782E+03 0.177E+02 -.960E+00 -.281E+02 -.719E-02 -.382E-03 -.118E-02 0.309E+02 0.821E+01 -.108E+04 -.522E+02 0.807E+01 0.111E+04 0.213E+02 -.163E+02 -.276E+02 -.190E-02 0.176E-02 0.426E-02 0.183E+01 0.156E+01 -.787E+03 0.147E+02 0.792E+00 0.814E+03 -.166E+02 -.235E+01 -.267E+02 -.453E-02 -.254E-03 -.255E-02 -.317E+02 0.964E+01 -.108E+04 0.535E+02 0.809E+01 0.110E+04 -.218E+02 -.177E+02 -.269E+02 -.150E-03 -.801E-03 0.302E-02 0.183E+01 0.156E+01 -.787E+03 0.147E+02 0.792E+00 0.814E+03 -.166E+02 -.235E+01 -.267E+02 -.453E-02 -.254E-03 -.255E-02 -.317E+02 0.964E+01 -.108E+04 0.535E+02 0.809E+01 0.110E+04 -.218E+02 -.177E+02 -.269E+02 -.150E-03 -.801E-03 0.302E-02 -.297E+02 -.346E+02 -.110E+04 0.546E+02 0.406E+02 0.106E+04 -.249E+02 -.605E+01 0.336E+02 -.583E-02 0.391E-02 0.412E-02 0.578E+01 -.911E+01 -.396E+03 -.457E+01 0.239E+02 0.421E+03 -.121E+01 -.148E+02 -.248E+02 0.555E-03 0.410E-02 -.156E-02 -.297E+02 -.346E+02 -.110E+04 0.546E+02 0.406E+02 0.106E+04 -.249E+02 -.605E+01 0.336E+02 -.583E-02 0.391E-02 0.412E-02 0.578E+01 -.911E+01 -.396E+03 -.457E+01 0.239E+02 0.421E+03 -.121E+01 -.148E+02 -.248E+02 0.555E-03 0.410E-02 -.156E-02 0.896E+01 -.534E+02 -.244E+02 -.106E+02 0.598E+02 0.294E+02 0.164E+01 -.641E+01 -.506E+01 0.102E-03 0.182E-03 -.166E-03 0.120E+01 0.121E+02 0.173E+03 0.547E+00 -.150E+02 -.178E+03 -.175E+01 0.291E+01 0.454E+01 0.796E-04 0.593E-04 0.360E-03 0.896E+01 -.534E+02 -.244E+02 -.106E+02 0.598E+02 0.294E+02 0.164E+01 -.641E+01 -.506E+01 0.102E-03 0.182E-03 -.166E-03 0.120E+01 0.121E+02 0.173E+03 0.547E+00 -.150E+02 -.178E+03 -.175E+01 0.291E+01 0.454E+01 0.796E-04 0.593E-04 0.360E-03 -.497E+02 0.317E+02 -.422E+01 0.559E+02 -.362E+02 0.748E+01 -.618E+01 0.448E+01 -.323E+01 0.489E-04 -.146E-03 -.426E-03 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.288E+02 -.137E+03 0.542E+01 -.505E+01 0.221E+01 -.535E-04 0.170E-03 0.484E-03 -.497E+02 0.317E+02 -.422E+01 0.559E+02 -.362E+02 0.748E+01 -.618E+01 0.448E+01 -.323E+01 0.489E-04 -.146E-03 -.426E-03 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.288E+02 -.137E+03 0.542E+01 -.505E+01 0.221E+01 -.535E-04 0.170E-03 0.484E-03 0.566E+02 0.515E+02 0.529E+02 -.627E+02 -.566E+02 -.553E+02 0.615E+01 0.509E+01 0.244E+01 0.780E-03 0.108E-04 -.318E-03 -.350E+02 -.242E+02 0.114E+03 0.412E+02 0.281E+02 -.114E+03 -.609E+01 -.388E+01 -.245E+00 0.115E-03 -.203E-04 0.230E-03 0.566E+02 0.515E+02 0.529E+02 -.627E+02 -.566E+02 -.553E+02 0.615E+01 0.509E+01 0.244E+01 0.780E-03 0.108E-04 -.318E-03 -.350E+02 -.242E+02 0.114E+03 0.412E+02 0.281E+02 -.114E+03 -.609E+01 -.388E+01 -.245E+00 0.115E-03 -.203E-04 0.230E-03 0.247E+02 -.576E+02 0.244E+02 -.276E+02 0.648E+02 -.252E+02 0.288E+01 -.727E+01 0.803E+00 -.683E-04 -.224E-03 -.628E-03 -.868E+01 0.219E+02 0.190E+03 0.925E+01 -.273E+02 -.195E+03 -.572E+00 0.543E+01 0.476E+01 0.106E-03 -.266E-03 0.238E-03 0.247E+02 -.576E+02 0.244E+02 -.276E+02 0.648E+02 -.252E+02 0.288E+01 -.727E+01 0.803E+00 -.683E-04 -.224E-03 -.628E-03 -.868E+01 0.219E+02 0.190E+03 0.925E+01 -.273E+02 -.195E+03 -.572E+00 0.543E+01 0.476E+01 0.106E-03 -.266E-03 0.238E-03 -.673E+02 -.207E+02 0.763E+02 0.744E+02 0.224E+02 -.795E+02 -.711E+01 -.164E+01 0.328E+01 -.120E-04 0.225E-03 -.433E-03 0.154E+01 -.256E+01 0.162E+03 -.496E+01 0.312E+01 -.167E+03 0.344E+01 -.550E+00 0.472E+01 -.470E-04 -.147E-04 0.258E-03 -.673E+02 -.207E+02 0.763E+02 0.744E+02 0.224E+02 -.795E+02 -.711E+01 -.164E+01 0.328E+01 -.120E-04 0.225E-03 -.433E-03 0.154E+01 -.256E+01 0.162E+03 -.496E+01 0.312E+01 -.167E+03 0.344E+01 -.550E+00 0.472E+01 -.470E-04 -.147E-04 0.258E-03 0.299E+02 0.263E+02 0.818E+02 -.320E+02 -.301E+02 -.856E+02 0.217E+01 0.380E+01 0.379E+01 -.817E-04 0.158E-03 -.363E-03 -.595E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.683E+01 -.399E+01 0.159E+01 -.140E-03 -.605E-04 0.105E-03 0.299E+02 0.263E+02 0.818E+02 -.320E+02 -.301E+02 -.856E+02 0.217E+01 0.380E+01 0.379E+01 -.817E-04 0.158E-03 -.363E-03 -.595E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.683E+01 -.399E+01 0.159E+01 -.140E-03 -.605E-04 0.105E-03 0.313E+01 -.221E+02 -.403E+02 -.431E+01 0.265E+02 0.345E+02 0.118E+01 -.437E+01 0.570E+01 -.102E-03 -.131E-03 0.381E-03 0.150E+02 0.627E+02 -.149E+03 -.152E+02 -.700E+02 0.147E+03 0.251E+00 0.720E+01 0.246E+01 -.138E-03 0.305E-03 0.559E-03 0.313E+01 -.221E+02 -.403E+02 -.431E+01 0.265E+02 0.345E+02 0.118E+01 -.437E+01 0.570E+01 -.102E-03 -.131E-03 0.381E-03 0.150E+02 0.627E+02 -.149E+03 -.152E+02 -.700E+02 0.147E+03 0.251E+00 0.720E+01 0.246E+01 -.138E-03 0.305E-03 0.559E-03 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.102E+03 -.619E+01 0.390E+01 0.138E+01 -.484E-04 0.107E-04 0.130E-03 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 -.335E-04 -.326E-04 0.583E-03 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.102E+03 -.619E+01 0.390E+01 0.138E+01 -.484E-04 0.107E-04 0.130E-03 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 -.335E-04 -.326E-04 0.583E-03 0.474E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.394E+01 0.158E+01 -.351E-03 -.236E-03 0.912E-04 0.519E+02 -.172E+02 -.145E+03 -.584E+02 0.196E+02 0.142E+03 0.647E+01 -.234E+01 0.326E+01 -.159E-03 -.860E-04 0.412E-03 0.474E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.394E+01 0.158E+01 -.351E-03 -.236E-03 0.912E-04 0.519E+02 -.172E+02 -.145E+03 -.584E+02 0.196E+02 0.142E+03 0.647E+01 -.234E+01 0.326E+01 -.159E-03 -.860E-04 0.412E-03 -.342E+01 -.138E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.517E+01 -.673E-04 0.128E-03 -.169E-03 -.130E+02 0.662E+02 -.153E+03 0.131E+02 -.737E+02 0.151E+03 -.101E+00 0.751E+01 0.203E+01 -.304E-04 0.194E-04 0.412E-03 -.342E+01 -.138E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.517E+01 -.673E-04 0.128E-03 -.169E-03 -.130E+02 0.662E+02 -.153E+03 0.131E+02 -.737E+02 0.151E+03 -.101E+00 0.751E+01 0.203E+01 -.304E-04 0.194E-04 0.412E-03 0.624E+02 -.516E+02 -.211E+03 -.687E+02 0.568E+02 0.213E+03 0.631E+01 -.513E+01 -.227E+01 -.635E-04 -.546E-04 0.362E-03 0.382E+02 0.104E+02 -.431E+01 -.448E+02 -.120E+02 0.271E+00 0.663E+01 0.157E+01 0.400E+01 0.135E-03 0.102E-03 -.357E-04 0.624E+02 -.516E+02 -.211E+03 -.687E+02 0.568E+02 0.213E+03 0.631E+01 -.513E+01 -.227E+01 -.635E-04 -.546E-04 0.362E-03 0.382E+02 0.104E+02 -.431E+01 -.448E+02 -.120E+02 0.271E+00 0.663E+01 0.157E+01 0.400E+01 0.135E-03 0.102E-03 -.357E-04 -.144E+02 0.527E+02 -.245E+03 0.159E+02 -.583E+02 0.251E+03 -.146E+01 0.571E+01 -.606E+01 -.105E-03 -.384E-04 0.543E-03 -.332E+02 0.215E+02 -.592E+01 0.395E+02 -.242E+02 0.200E+01 -.634E+01 0.262E+01 0.389E+01 -.197E-03 0.187E-03 -.535E-04 -.144E+02 0.527E+02 -.245E+03 0.159E+02 -.583E+02 0.251E+03 -.146E+01 0.571E+01 -.606E+01 -.105E-03 -.384E-04 0.543E-03 -.332E+02 0.215E+02 -.592E+01 0.395E+02 -.242E+02 0.200E+01 -.634E+01 0.262E+01 0.389E+01 -.197E-03 0.187E-03 -.535E-04 ----------------------------------------------------------------------------------------------- -.544E+01 0.379E+02 0.151E+03 0.213E-12 0.526E-12 -.523E-11 0.546E+01 -.379E+02 -.151E+03 -.114E-01 -.591E-02 0.303E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24485 -0.11375 15.13121 0.005265 0.008986 0.010271 3.36038 4.83655 15.13121 0.005265 0.008986 0.010271 6.96187 9.12999 21.22775 0.014033 0.014421 0.001513 3.35663 4.17970 21.22775 0.014033 0.014421 0.001513 3.26283 8.20060 19.00626 -0.013468 -0.005558 0.018430 3.79823 1.50619 12.62222 0.033459 0.018821 -0.003659 6.86807 3.25030 19.00626 -0.013468 -0.005558 0.018430 0.19300 6.45649 12.62222 0.033459 0.018821 -0.003659 0.90050 2.45954 18.78098 -0.015191 0.031538 0.017477 6.30036 7.38624 12.30190 -0.031521 -0.009875 -0.022106 4.50573 7.40984 18.78098 -0.015191 0.031538 0.017477 2.69513 2.43595 12.30190 -0.031521 -0.009875 -0.022106 3.35219 8.75544 20.47551 0.027838 -0.011513 -0.007265 3.89082 0.34617 11.76844 -0.009273 0.057620 0.073294 6.95742 3.80514 20.47551 0.027838 -0.011513 -0.007265 0.28559 5.29647 11.76844 -0.009273 0.057620 0.073294 3.11967 9.34147 18.13084 0.026516 0.000887 0.003323 3.55678 0.99345 14.09634 0.006262 -0.037678 -0.035905 6.72491 4.39117 18.13084 0.026516 0.000887 0.003323 -0.04846 5.94375 14.09634 0.006262 -0.037678 -0.035905 2.10058 7.28304 18.96363 -0.034827 -0.037014 0.003287 5.09308 2.28484 12.69556 0.038043 -0.027222 -0.003496 5.70582 2.33275 18.96363 -0.034827 -0.037014 0.003287 1.48784 7.23513 12.69556 0.038043 -0.027222 -0.003496 1.10936 0.60339 16.57479 -0.005421 0.013226 -0.002047 5.41483 8.79006 14.20429 0.004801 0.009792 0.036364 4.71459 5.55369 16.57479 -0.005421 0.013226 -0.002047 1.80959 3.83977 14.20429 0.004801 0.009792 0.036364 1.84495 5.20358 16.62963 -0.006158 -0.019969 -0.012085 4.87867 4.59435 13.88941 0.005103 -0.021786 -0.016560 5.45019 0.25328 16.62963 -0.006158 -0.019969 -0.012085 1.27343 9.54464 13.88941 0.005103 -0.021786 -0.016560 0.51580 7.71569 15.87438 -0.014582 -0.028800 -0.020701 6.70643 1.89307 14.62068 -0.012370 -0.004114 0.014278 4.12104 2.76539 15.87438 -0.014582 -0.028800 -0.020701 3.10120 6.84336 14.62068 -0.012370 -0.004114 0.014278 1.28436 0.57535 20.65109 0.022102 -0.004741 0.020818 1.27298 7.88721 22.01026 0.008045 0.012143 0.002062 4.88960 5.52565 20.65109 0.022102 -0.004741 0.020818 4.87822 2.93691 22.01026 0.008045 0.012143 0.002062 1.79272 5.50967 20.78106 -0.023999 -0.013688 0.007027 1.85597 2.90828 21.98011 -0.014564 -0.005527 -0.006812 5.39795 0.55938 20.78106 -0.023999 -0.013688 0.007027 5.46120 7.85858 21.98011 -0.014564 -0.005527 -0.006812 3.45540 5.10413 23.16124 -0.002656 0.005495 0.000012 3.31754 3.35826 19.40838 0.002656 0.004881 -0.006007 7.06063 0.15384 23.16124 -0.002656 0.005495 0.000012 6.92278 8.30855 19.40838 0.002656 0.004881 -0.006007 0.93062 1.34292 17.18262 -0.000871 -0.008657 -0.010349 5.74261 8.25569 13.36973 0.005198 -0.007251 -0.022115 4.53586 6.29322 17.18262 -0.000871 -0.008657 -0.010349 2.13737 3.30539 13.36973 0.005198 -0.007251 -0.022115 1.83513 0.08798 16.97525 0.013809 -0.004198 0.000051 4.72527 9.44037 13.91080 -0.007506 0.007943 -0.006570 5.44037 5.03827 16.97525 0.013809 -0.004198 0.000051 1.12004 4.49008 13.91080 -0.007506 0.007943 -0.006570 1.11545 4.62390 16.34098 0.009817 0.005942 -0.002605 5.72908 5.12206 13.91578 0.022175 0.024847 0.016497 4.72068 9.57419 16.34098 0.009817 0.005942 -0.002605 2.12384 0.17177 13.91578 0.022175 0.024847 0.016497 1.46627 6.11149 16.51816 -0.003270 -0.002851 0.009793 4.97169 3.83540 13.24032 -0.010545 -0.004885 0.000003 5.07150 1.16119 16.51816 -0.003270 -0.002851 0.009793 1.36645 8.78570 13.24032 -0.010545 -0.004885 0.000003 1.39144 7.91307 15.46619 0.016844 -0.010618 0.012620 6.09900 2.00182 13.78491 0.004209 -0.002057 -0.004526 4.99668 2.96277 15.46619 0.016844 -0.010618 0.012620 2.49376 6.95212 13.78491 0.004209 -0.002057 -0.004526 0.15546 7.03086 15.17231 0.011252 0.023566 0.011070 0.32567 2.37847 14.41469 0.008777 -0.000718 -0.004992 3.76069 2.08057 15.17231 0.011252 0.023566 0.011070 3.93090 7.32876 14.41469 0.008777 -0.000718 -0.004992 1.12991 1.17479 19.85996 -0.010305 0.001276 -0.029574 1.24880 6.95019 21.67715 -0.004927 -0.011798 -0.011010 4.73514 6.12509 19.85996 -0.010305 0.001276 -0.029574 4.85403 1.99989 21.67715 -0.004927 -0.011798 -0.011010 2.11103 0.05258 20.45299 -0.030361 0.016672 0.006076 2.11610 8.20945 21.58562 -0.005843 -0.006150 -0.016018 5.71626 5.00287 20.45299 -0.030361 0.016672 0.006076 5.72133 3.25915 21.58562 -0.005843 -0.006150 -0.016018 0.98050 4.97039 20.55474 0.006261 0.000477 0.006013 1.01357 3.20521 21.54345 -0.014535 0.009903 0.008930 4.58574 0.02009 20.55474 0.006261 0.000477 0.006013 4.61880 8.15551 21.54345 -0.014535 0.009903 0.008930 1.96023 6.11202 19.97230 0.004577 -0.000696 -0.012168 1.86517 1.95560 21.70766 -0.007846 0.009694 -0.006587 5.56547 1.16173 19.97230 0.004577 -0.000696 -0.012168 5.47041 6.90590 21.70766 -0.007846 0.009694 -0.006587 2.72246 5.67729 23.44355 -0.000196 0.012692 -0.002043 2.49366 3.15331 18.90532 0.011947 -0.006443 -0.004294 6.32770 0.72700 23.44355 -0.000196 0.012692 -0.002043 6.09890 8.10360 18.90532 0.011947 -0.006443 -0.004294 -0.00605 -0.49322 23.87319 -0.013690 0.000233 -0.009008 0.50143 7.97514 18.91684 -0.015065 0.002750 -0.000700 3.59918 4.45708 23.87319 -0.013690 0.000233 -0.009008 4.10666 3.02485 18.91684 -0.015065 0.002750 -0.000700 ----------------------------------------------------------------------------------- total drift: 0.005248 -0.000732 -0.001169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7674368029 eV energy without entropy= -504.7674367877 energy(sigma->0) = -504.76743680 d Force = 0.9142542E-03[ 0.374E-03, 0.145E-02] d Energy = 0.9257793E-03-0.115E-04 d Force =-0.3880425E+01[-0.388E+01,-0.388E+01] d Ewald =-0.3880425E+01 0.244E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1072987E-03 (-0.7776838E-02) number of electron 320.0000006 magnetization augmentation part 24.2937094 magnetization free energy = -0.499457058503E+03 energy without entropy= -0.499457058487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1432283E-03 (-0.1510792E-03) number of electron 320.0000006 magnetization augmentation part 24.2935757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 1.0733 free energy = -0.499457201732E+03 energy without entropy= -0.499457201714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7908460E-05 (-0.2371090E-05) number of electron 320.0000006 magnetization augmentation part 24.2935757 magnetization free energy = -0.499457193823E+03 energy without entropy= -0.499457193806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6240 2 -41.6240 3 -44.6047 4 -44.6047 5-100.0694 6 -96.0085 7-100.0694 8 -96.0085 9 -79.8427 10 -75.6662 11 -79.8427 12 -75.6662 13 -80.1716 14 -75.2847 15 -80.1716 16 -75.2847 17 -79.4032 18 -76.1530 19 -79.4032 20 -76.1530 21 -79.7454 22 -75.9064 23 -79.7454 24 -75.9064 25 -78.5320 26 -77.0725 27 -78.5320 28 -77.0725 29 -78.3779 30 -76.6558 31 -78.3779 32 -76.6558 33 -77.5299 34 -77.2606 35 -77.5299 36 -77.2606 37 -80.7409 38 -80.7680 39 -80.7409 40 -80.7680 41 -80.6986 42 -80.5676 43 -80.6986 44 -80.5676 45 -81.6621 46 -79.8844 47 -81.6621 48 -79.8844 49 -42.4621 50 -39.3693 51 -42.4621 52 -39.3693 53 -42.3237 54 -40.5049 55 -42.3237 56 -40.5049 57 -42.2760 58 -39.8461 59 -42.2760 60 -39.8461 61 -41.7879 62 -39.7497 63 -41.7879 64 -39.7497 65 -41.3593 66 -39.7088 67 -41.3593 68 -39.7088 69 -39.9925 70 -40.9813 71 -39.9925 72 -40.9813 73 -43.7832 74 -44.1940 75 -43.7832 76 -44.1940 77 -44.0717 78 -44.1764 79 -44.0717 80 -44.1764 81 -44.0101 82 -44.0869 83 -44.0101 84 -44.0869 85 -43.4376 86 -44.0541 87 -43.4376 88 -44.0541 89 -45.5293 90 -43.2655 91 -45.5293 92 -43.2655 93 -45.4795 94 -43.2294 95 -45.4795 96 -43.2294 E-fermi : -1.7144 XC(G=0): -4.2429 alpha+bet : -3.1374 Fermi energy: -1.7143554969 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.4980 2.00000 3 -26.3661 2.00000 4 -26.3569 2.00000 5 -25.7251 2.00000 6 -25.6327 2.00000 7 -25.5158 2.00000 8 -25.4407 2.00000 9 -25.4177 2.00000 10 -25.1891 2.00000 11 -25.0648 2.00000 12 -25.0204 2.00000 13 -24.6106 2.00000 14 -24.6021 2.00000 15 -24.4117 2.00000 16 -24.3893 2.00000 17 -24.3774 2.00000 18 -24.3577 2.00000 19 -24.3098 2.00000 20 -24.2999 2.00000 21 -24.1346 2.00000 22 -24.0304 2.00000 23 -23.2938 2.00000 24 -23.2701 2.00000 25 -23.1069 2.00000 26 -23.1052 2.00000 27 -22.1503 2.00000 28 -22.1497 2.00000 29 -21.8085 2.00000 30 -21.7997 2.00000 31 -21.6069 2.00000 32 -21.5243 2.00000 33 -21.3116 2.00000 34 -21.1999 2.00000 35 -20.3498 2.00000 36 -20.2897 2.00000 37 -20.2579 2.00000 38 -20.2285 2.00000 39 -20.0839 2.00000 40 -20.0072 2.00000 41 -14.8309 2.00000 42 -14.4348 2.00000 43 -14.2274 2.00000 44 -14.2046 2.00000 45 -13.8476 2.00000 46 -13.7259 2.00000 47 -13.4642 2.00000 48 -13.1360 2.00000 49 -12.9734 2.00000 50 -12.8553 2.00000 51 -12.8462 2.00000 52 -12.8013 2.00000 53 -12.6015 2.00000 54 -12.5754 2.00000 55 -12.0675 2.00000 56 -11.8400 2.00000 57 -11.7568 2.00000 58 -11.6132 2.00000 59 -11.5562 2.00000 60 -11.3417 2.00000 61 -11.3105 2.00000 62 -11.2145 2.00000 63 -10.9958 2.00000 64 -10.8071 2.00000 65 -10.8012 2.00000 66 -10.7297 2.00000 67 -10.6738 2.00000 68 -10.6674 2.00000 69 -10.5838 2.00000 70 -10.4644 2.00000 71 -10.4108 2.00000 72 -10.2218 2.00000 73 -10.1685 2.00000 74 -10.0521 2.00000 75 -10.0315 2.00000 76 -10.0186 2.00000 77 -9.9610 2.00000 78 -9.7690 2.00000 79 -9.7418 2.00000 80 -9.7385 2.00000 81 -9.7258 2.00000 82 -9.6088 2.00000 83 -9.5970 2.00000 84 -9.4683 2.00000 85 -9.1699 2.00000 86 -8.8722 2.00000 87 -8.7074 2.00000 88 -8.6922 2.00000 89 -8.5057 2.00000 90 -8.4870 2.00000 91 -8.4782 2.00000 92 -8.3551 2.00000 93 -8.3475 2.00000 94 -8.3207 2.00000 95 -8.1971 2.00000 96 -8.1363 2.00000 97 -8.0878 2.00000 98 -8.0489 2.00000 99 -7.9642 2.00000 100 -7.9616 2.00000 101 -7.9063 2.00000 102 -7.9012 2.00000 103 -7.8773 2.00000 104 -7.8314 2.00000 105 -7.8097 2.00000 106 -7.7850 2.00000 107 -7.7438 2.00000 108 -7.7300 2.00000 109 -7.7139 2.00000 110 -7.5285 2.00000 111 -7.4843 2.00000 112 -7.4491 2.00000 113 -7.4477 2.00000 114 -7.2952 2.00000 115 -7.1166 2.00000 116 -6.9238 2.00000 117 -6.7996 2.00000 118 -6.7648 2.00000 119 -6.7485 2.00000 120 -6.7049 2.00000 121 -6.6999 2.00000 122 -6.6698 2.00000 123 -6.4689 2.00000 124 -6.4644 2.00000 125 -6.3264 2.00000 126 -6.3101 2.00000 127 -6.2239 2.00000 128 -6.2199 2.00000 129 -6.1689 2.00000 130 -6.0335 2.00000 131 -6.0214 2.00000 132 -5.9647 2.00000 133 -5.3651 2.00000 134 -5.2925 2.00000 135 -5.2787 2.00000 136 -5.1845 2.00000 137 -5.0070 2.00000 138 -4.9440 2.00000 139 -4.8186 2.00000 140 -4.7377 2.00000 141 -4.4791 2.00000 142 -4.4672 2.00000 143 -4.4019 2.00000 144 -4.2620 2.00000 145 -4.2487 2.00000 146 -4.1287 2.00000 147 -3.9111 2.00000 148 -3.8845 2.00000 149 -3.7864 2.00000 150 -3.7738 2.00000 151 -3.6742 2.00000 152 -3.6577 2.00000 153 -3.5629 2.00000 154 -3.4218 2.00000 155 -2.4331 2.00000 156 -2.3722 2.00000 157 -2.2323 2.00000 158 -2.1282 2.00000 159 -1.9256 2.00000 160 -1.9002 2.00000 161 -1.5326 0.00000 162 -0.3291 0.00000 163 -0.0156 0.00000 164 0.3406 0.00000 165 1.0367 0.00000 166 1.2358 0.00000 167 1.4725 0.00000 168 1.8317 0.00000 169 1.9331 0.00000 170 1.9715 0.00000 171 1.9852 0.00000 172 2.2046 0.00000 173 2.4523 0.00000 174 2.5070 0.00000 175 2.6986 0.00000 176 2.7542 0.00000 177 2.8404 0.00000 178 2.9585 0.00000 179 2.9659 0.00000 180 2.9961 0.00000 181 3.0123 0.00000 182 3.1618 0.00000 183 3.1769 0.00000 184 3.2581 0.00000 185 3.3387 0.00000 186 3.4975 0.00000 187 3.5666 0.00000 188 3.7268 0.00000 189 3.7440 0.00000 190 3.7583 0.00000 191 3.8149 0.00000 192 3.9392 0.00000 193 4.1197 0.00000 194 4.1353 0.00000 195 4.1641 0.00000 196 4.2148 0.00000 197 4.2991 0.00000 198 4.4590 0.00000 199 4.4780 0.00000 200 4.6157 0.00000 201 4.7136 0.00000 202 4.8870 0.00000 203 4.9486 0.00000 204 5.0091 0.00000 205 5.1891 0.00000 206 5.2279 0.00000 207 5.2775 0.00000 208 5.2867 0.00000 209 5.3276 0.00000 210 5.3431 0.00000 211 5.4538 0.00000 212 5.4841 0.00000 213 5.5594 0.00000 214 5.5916 0.00000 215 5.6435 0.00000 216 5.6562 0.00000 217 5.7130 0.00000 218 5.7853 0.00000 219 5.7989 0.00000 220 5.8835 0.00000 221 5.8934 0.00000 222 5.9427 0.00000 223 5.9650 0.00000 224 6.0538 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5092 2.00000 2 -28.5002 2.00000 3 -26.3634 2.00000 4 -26.3588 2.00000 5 -25.7064 2.00000 6 -25.6617 2.00000 7 -25.4955 2.00000 8 -25.4591 2.00000 9 -25.3710 2.00000 10 -25.2571 2.00000 11 -25.0582 2.00000 12 -25.0372 2.00000 13 -24.6670 2.00000 14 -24.6537 2.00000 15 -24.4235 2.00000 16 -24.4096 2.00000 17 -24.4051 2.00000 18 -24.3939 2.00000 19 -24.2002 2.00000 20 -24.1659 2.00000 21 -24.1122 2.00000 22 -24.0330 2.00000 23 -23.2890 2.00000 24 -23.2769 2.00000 25 -23.1066 2.00000 26 -23.1058 2.00000 27 -22.1470 2.00000 28 -22.1464 2.00000 29 -21.8376 2.00000 30 -21.8364 2.00000 31 -21.5619 2.00000 32 -21.5202 2.00000 33 -21.2744 2.00000 34 -21.2219 2.00000 35 -20.3313 2.00000 36 -20.2964 2.00000 37 -20.2632 2.00000 38 -20.2531 2.00000 39 -20.0584 2.00000 40 -20.0204 2.00000 41 -14.8083 2.00000 42 -14.6332 2.00000 43 -14.2224 2.00000 44 -14.2104 2.00000 45 -13.8571 2.00000 46 -13.7787 2.00000 47 -13.3194 2.00000 48 -13.2767 2.00000 49 -13.0869 2.00000 50 -13.0127 2.00000 51 -12.7857 2.00000 52 -12.7554 2.00000 53 -12.5833 2.00000 54 -12.5154 2.00000 55 -11.9733 2.00000 56 -11.9133 2.00000 57 -11.5812 2.00000 58 -11.5067 2.00000 59 -11.4703 2.00000 60 -11.2816 2.00000 61 -11.2526 2.00000 62 -11.2120 2.00000 63 -10.9555 2.00000 64 -10.8355 2.00000 65 -10.8050 2.00000 66 -10.7545 2.00000 67 -10.7026 2.00000 68 -10.6297 2.00000 69 -10.5773 2.00000 70 -10.4870 2.00000 71 -10.2892 2.00000 72 -10.2156 2.00000 73 -10.1090 2.00000 74 -10.0705 2.00000 75 -10.0341 2.00000 76 -9.9823 2.00000 77 -9.9659 2.00000 78 -9.9506 2.00000 79 -9.7627 2.00000 80 -9.7459 2.00000 81 -9.6785 2.00000 82 -9.5761 2.00000 83 -9.5531 2.00000 84 -9.4492 2.00000 85 -9.1116 2.00000 86 -8.8717 2.00000 87 -8.7993 2.00000 88 -8.7068 2.00000 89 -8.5664 2.00000 90 -8.5411 2.00000 91 -8.3967 2.00000 92 -8.3674 2.00000 93 -8.3124 2.00000 94 -8.2759 2.00000 95 -8.1952 2.00000 96 -8.1124 2.00000 97 -8.0796 2.00000 98 -8.0637 2.00000 99 -8.0416 2.00000 100 -8.0296 2.00000 101 -8.0063 2.00000 102 -7.9696 2.00000 103 -7.9269 2.00000 104 -7.8242 2.00000 105 -7.8006 2.00000 106 -7.7477 2.00000 107 -7.7168 2.00000 108 -7.7050 2.00000 109 -7.6509 2.00000 110 -7.5102 2.00000 111 -7.4902 2.00000 112 -7.4752 2.00000 113 -7.4291 2.00000 114 -7.4243 2.00000 115 -7.0588 2.00000 116 -7.0188 2.00000 117 -6.8214 2.00000 118 -6.8048 2.00000 119 -6.7223 2.00000 120 -6.7033 2.00000 121 -6.6651 2.00000 122 -6.6159 2.00000 123 -6.4037 2.00000 124 -6.3894 2.00000 125 -6.3320 2.00000 126 -6.3244 2.00000 127 -6.2719 2.00000 128 -6.1947 2.00000 129 -6.1710 2.00000 130 -6.1522 2.00000 131 -6.0800 2.00000 132 -6.0586 2.00000 133 -5.3578 2.00000 134 -5.3196 2.00000 135 -5.2812 2.00000 136 -5.1963 2.00000 137 -4.9851 2.00000 138 -4.9470 2.00000 139 -4.8021 2.00000 140 -4.7680 2.00000 141 -4.4808 2.00000 142 -4.4708 2.00000 143 -4.3462 2.00000 144 -4.2921 2.00000 145 -4.2543 2.00000 146 -4.2056 2.00000 147 -3.9252 2.00000 148 -3.9178 2.00000 149 -3.7597 2.00000 150 -3.7464 2.00000 151 -3.6775 2.00000 152 -3.6749 2.00000 153 -3.5172 2.00000 154 -3.4470 2.00000 155 -2.4037 2.00000 156 -2.3750 2.00000 157 -2.2027 2.00000 158 -2.1512 2.00000 159 -1.9264 2.00000 160 -1.9146 2.00000 161 -1.1850 0.00000 162 -0.4697 0.00000 163 0.3267 0.00000 164 0.3881 0.00000 165 0.7577 0.00000 166 1.1297 0.00000 167 1.5240 0.00000 168 1.5862 0.00000 169 1.7595 0.00000 170 1.8516 0.00000 171 2.1782 0.00000 172 2.3389 0.00000 173 2.4461 0.00000 174 2.4809 0.00000 175 2.5995 0.00000 176 2.7168 0.00000 177 2.7614 0.00000 178 2.9193 0.00000 179 3.0551 0.00000 180 3.0910 0.00000 181 3.1545 0.00000 182 3.1581 0.00000 183 3.2767 0.00000 184 3.3596 0.00000 185 3.3779 0.00000 186 3.4811 0.00000 187 3.5196 0.00000 188 3.7084 0.00000 189 3.7505 0.00000 190 3.8327 0.00000 191 3.8861 0.00000 192 4.0514 0.00000 193 4.1617 0.00000 194 4.1921 0.00000 195 4.2513 0.00000 196 4.3708 0.00000 197 4.4726 0.00000 198 4.5231 0.00000 199 4.5879 0.00000 200 4.6411 0.00000 201 4.7792 0.00000 202 4.8033 0.00000 203 4.8779 0.00000 204 4.9675 0.00000 205 4.9910 0.00000 206 5.1125 0.00000 207 5.1308 0.00000 208 5.1923 0.00000 209 5.3019 0.00000 210 5.4189 0.00000 211 5.4191 0.00000 212 5.5095 0.00000 213 5.5099 0.00000 214 5.5318 0.00000 215 5.6277 0.00000 216 5.6285 0.00000 217 5.7476 0.00000 218 5.7814 0.00000 219 5.8106 0.00000 220 5.8428 0.00000 221 5.9194 0.00000 222 5.9233 0.00000 223 6.0061 0.00000 224 6.0268 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.5069 2.00000 3 -26.3614 2.00000 4 -26.3614 2.00000 5 -25.6736 2.00000 6 -25.6736 2.00000 7 -25.5361 2.00000 8 -25.5361 2.00000 9 -25.2193 2.00000 10 -25.2193 2.00000 11 -25.0795 2.00000 12 -25.0795 2.00000 13 -24.6046 2.00000 14 -24.6046 2.00000 15 -24.4005 2.00000 16 -24.4005 2.00000 17 -24.3670 2.00000 18 -24.3670 2.00000 19 -24.3061 2.00000 20 -24.3061 2.00000 21 -24.0778 2.00000 22 -24.0778 2.00000 23 -23.2824 2.00000 24 -23.2824 2.00000 25 -23.1062 2.00000 26 -23.1062 2.00000 27 -22.1500 2.00000 28 -22.1500 2.00000 29 -21.8057 2.00000 30 -21.8057 2.00000 31 -21.5631 2.00000 32 -21.5631 2.00000 33 -21.2601 2.00000 34 -21.2601 2.00000 35 -20.3158 2.00000 36 -20.3158 2.00000 37 -20.2424 2.00000 38 -20.2424 2.00000 39 -20.0466 2.00000 40 -20.0466 2.00000 41 -14.6848 2.00000 42 -14.6848 2.00000 43 -14.2169 2.00000 44 -14.2169 2.00000 45 -13.6194 2.00000 46 -13.6194 2.00000 47 -13.4225 2.00000 48 -13.4225 2.00000 49 -12.9182 2.00000 50 -12.9182 2.00000 51 -12.8313 2.00000 52 -12.8313 2.00000 53 -12.6280 2.00000 54 -12.6280 2.00000 55 -11.9061 2.00000 56 -11.9061 2.00000 57 -11.6214 2.00000 58 -11.6214 2.00000 59 -11.4731 2.00000 60 -11.4731 2.00000 61 -11.2887 2.00000 62 -11.2887 2.00000 63 -10.8839 2.00000 64 -10.8839 2.00000 65 -10.7561 2.00000 66 -10.7561 2.00000 67 -10.7304 2.00000 68 -10.7304 2.00000 69 -10.5805 2.00000 70 -10.5805 2.00000 71 -10.2800 2.00000 72 -10.2800 2.00000 73 -10.0893 2.00000 74 -10.0893 2.00000 75 -10.0096 2.00000 76 -10.0096 2.00000 77 -9.8352 2.00000 78 -9.8352 2.00000 79 -9.7154 2.00000 80 -9.7154 2.00000 81 -9.6943 2.00000 82 -9.6943 2.00000 83 -9.5663 2.00000 84 -9.5663 2.00000 85 -8.9813 2.00000 86 -8.9813 2.00000 87 -8.6969 2.00000 88 -8.6969 2.00000 89 -8.5093 2.00000 90 -8.5093 2.00000 91 -8.4425 2.00000 92 -8.4425 2.00000 93 -8.3293 2.00000 94 -8.3293 2.00000 95 -8.1430 2.00000 96 -8.1430 2.00000 97 -8.0644 2.00000 98 -8.0644 2.00000 99 -8.0167 2.00000 100 -8.0167 2.00000 101 -7.9337 2.00000 102 -7.9337 2.00000 103 -7.8429 2.00000 104 -7.8429 2.00000 105 -7.7507 2.00000 106 -7.7507 2.00000 107 -7.7211 2.00000 108 -7.7211 2.00000 109 -7.5439 2.00000 110 -7.5439 2.00000 111 -7.4836 2.00000 112 -7.4836 2.00000 113 -7.4174 2.00000 114 -7.4174 2.00000 115 -7.0683 2.00000 116 -7.0683 2.00000 117 -6.8633 2.00000 118 -6.8633 2.00000 119 -6.7009 2.00000 120 -6.7009 2.00000 121 -6.6647 2.00000 122 -6.6647 2.00000 123 -6.4214 2.00000 124 -6.4214 2.00000 125 -6.2976 2.00000 126 -6.2976 2.00000 127 -6.1978 2.00000 128 -6.1978 2.00000 129 -6.1397 2.00000 130 -6.1397 2.00000 131 -5.9996 2.00000 132 -5.9996 2.00000 133 -5.2973 2.00000 134 -5.2973 2.00000 135 -5.2288 2.00000 136 -5.2288 2.00000 137 -4.9916 2.00000 138 -4.9916 2.00000 139 -4.7737 2.00000 140 -4.7737 2.00000 141 -4.4605 2.00000 142 -4.4605 2.00000 143 -4.3061 2.00000 144 -4.3061 2.00000 145 -4.2375 2.00000 146 -4.2375 2.00000 147 -3.9148 2.00000 148 -3.9148 2.00000 149 -3.7499 2.00000 150 -3.7499 2.00000 151 -3.6946 2.00000 152 -3.6946 2.00000 153 -3.4846 2.00000 154 -3.4846 2.00000 155 -2.3942 2.00000 156 -2.3942 2.00000 157 -2.1798 2.00000 158 -2.1798 2.00000 159 -1.9189 2.00000 160 -1.9189 2.00000 161 -1.1136 0.00000 162 -1.1136 0.00000 163 0.3974 0.00000 164 0.3974 0.00000 165 1.2196 0.00000 166 1.2196 0.00000 167 1.5673 0.00000 168 1.5673 0.00000 169 1.8696 0.00000 170 1.8696 0.00000 171 2.1298 0.00000 172 2.1298 0.00000 173 2.4488 0.00000 174 2.4488 0.00000 175 2.6362 0.00000 176 2.6362 0.00000 177 2.8991 0.00000 178 2.8991 0.00000 179 3.0293 0.00000 180 3.0293 0.00000 181 3.1160 0.00000 182 3.1160 0.00000 183 3.2381 0.00000 184 3.2381 0.00000 185 3.3812 0.00000 186 3.3812 0.00000 187 3.5834 0.00000 188 3.5834 0.00000 189 3.7337 0.00000 190 3.7337 0.00000 191 3.9437 0.00000 192 3.9437 0.00000 193 4.2818 0.00000 194 4.2818 0.00000 195 4.4041 0.00000 196 4.4041 0.00000 197 4.5009 0.00000 198 4.5009 0.00000 199 4.6049 0.00000 200 4.6049 0.00000 201 4.7564 0.00000 202 4.7564 0.00000 203 4.9604 0.00000 204 4.9604 0.00000 205 4.9962 0.00000 206 4.9962 0.00000 207 5.1747 0.00000 208 5.1747 0.00000 209 5.1770 0.00000 210 5.1770 0.00000 211 5.4166 0.00000 212 5.4166 0.00000 213 5.5414 0.00000 214 5.5414 0.00000 215 5.6007 0.00000 216 5.6007 0.00000 217 5.6782 0.00000 218 5.6782 0.00000 219 5.8043 0.00000 220 5.8043 0.00000 221 5.8990 0.00000 222 5.8990 0.00000 223 5.9227 0.00000 224 5.9227 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5049 2.00000 2 -28.5045 2.00000 3 -26.3623 2.00000 4 -26.3597 2.00000 5 -25.6689 2.00000 6 -25.6540 2.00000 7 -25.5608 2.00000 8 -25.5498 2.00000 9 -25.2164 2.00000 10 -25.1990 2.00000 11 -25.1004 2.00000 12 -25.0916 2.00000 13 -24.6698 2.00000 14 -24.6686 2.00000 15 -24.4208 2.00000 16 -24.4081 2.00000 17 -24.3998 2.00000 18 -24.3991 2.00000 19 -24.1864 2.00000 20 -24.1855 2.00000 21 -24.0673 2.00000 22 -24.0642 2.00000 23 -23.2900 2.00000 24 -23.2755 2.00000 25 -23.1080 2.00000 26 -23.1053 2.00000 27 -22.1489 2.00000 28 -22.1446 2.00000 29 -21.8458 2.00000 30 -21.8339 2.00000 31 -21.5483 2.00000 32 -21.5192 2.00000 33 -21.2791 2.00000 34 -21.2259 2.00000 35 -20.3325 2.00000 36 -20.2979 2.00000 37 -20.2574 2.00000 38 -20.2562 2.00000 39 -20.0651 2.00000 40 -20.0136 2.00000 41 -14.7636 2.00000 42 -14.7127 2.00000 43 -14.2263 2.00000 44 -14.2077 2.00000 45 -13.7284 2.00000 46 -13.7216 2.00000 47 -13.4167 2.00000 48 -13.3438 2.00000 49 -13.0863 2.00000 50 -13.0429 2.00000 51 -12.8158 2.00000 52 -12.7438 2.00000 53 -12.5644 2.00000 54 -12.5548 2.00000 55 -11.8491 2.00000 56 -11.7643 2.00000 57 -11.6654 2.00000 58 -11.6401 2.00000 59 -11.4284 2.00000 60 -11.3236 2.00000 61 -11.2882 2.00000 62 -11.1264 2.00000 63 -10.9576 2.00000 64 -10.8612 2.00000 65 -10.7882 2.00000 66 -10.7781 2.00000 67 -10.7221 2.00000 68 -10.6451 2.00000 69 -10.6055 2.00000 70 -10.4553 2.00000 71 -10.2332 2.00000 72 -10.2265 2.00000 73 -10.0793 2.00000 74 -10.0786 2.00000 75 -10.0266 2.00000 76 -9.9750 2.00000 77 -9.9632 2.00000 78 -9.9336 2.00000 79 -9.7272 2.00000 80 -9.6782 2.00000 81 -9.6692 2.00000 82 -9.6666 2.00000 83 -9.5450 2.00000 84 -9.5270 2.00000 85 -9.0608 2.00000 86 -9.0025 2.00000 87 -8.7480 2.00000 88 -8.7350 2.00000 89 -8.6095 2.00000 90 -8.5499 2.00000 91 -8.3982 2.00000 92 -8.3769 2.00000 93 -8.2912 2.00000 94 -8.2726 2.00000 95 -8.1603 2.00000 96 -8.1531 2.00000 97 -8.1057 2.00000 98 -8.0862 2.00000 99 -8.0299 2.00000 100 -8.0176 2.00000 101 -7.9716 2.00000 102 -7.9630 2.00000 103 -7.8828 2.00000 104 -7.8392 2.00000 105 -7.7696 2.00000 106 -7.7496 2.00000 107 -7.6603 2.00000 108 -7.6550 2.00000 109 -7.5631 2.00000 110 -7.5578 2.00000 111 -7.5298 2.00000 112 -7.4554 2.00000 113 -7.4309 2.00000 114 -7.3750 2.00000 115 -7.1571 2.00000 116 -7.0216 2.00000 117 -6.9582 2.00000 118 -6.7508 2.00000 119 -6.7234 2.00000 120 -6.7067 2.00000 121 -6.6530 2.00000 122 -6.6456 2.00000 123 -6.4426 2.00000 124 -6.3736 2.00000 125 -6.3451 2.00000 126 -6.2626 2.00000 127 -6.2501 2.00000 128 -6.2126 2.00000 129 -6.1716 2.00000 130 -6.1558 2.00000 131 -6.0713 2.00000 132 -6.0581 2.00000 133 -5.3826 2.00000 134 -5.2983 2.00000 135 -5.2721 2.00000 136 -5.1708 2.00000 137 -4.9972 2.00000 138 -4.9176 2.00000 139 -4.8107 2.00000 140 -4.8070 2.00000 141 -4.5122 2.00000 142 -4.4003 2.00000 143 -4.3633 2.00000 144 -4.3105 2.00000 145 -4.2332 2.00000 146 -4.2127 2.00000 147 -3.9258 2.00000 148 -3.9115 2.00000 149 -3.8079 2.00000 150 -3.7156 2.00000 151 -3.6874 2.00000 152 -3.6850 2.00000 153 -3.4959 2.00000 154 -3.4457 2.00000 155 -2.4122 2.00000 156 -2.3763 2.00000 157 -2.2113 2.00000 158 -2.1366 2.00000 159 -1.9276 2.00000 160 -1.9093 2.00000 161 -0.9219 0.00000 162 -0.7669 0.00000 163 0.1865 0.00000 164 0.3009 0.00000 165 0.9024 0.00000 166 1.0664 0.00000 167 1.5445 0.00000 168 1.6708 0.00000 169 2.0525 0.00000 170 2.0801 0.00000 171 2.0940 0.00000 172 2.2719 0.00000 173 2.4789 0.00000 174 2.5283 0.00000 175 2.6284 0.00000 176 2.6779 0.00000 177 2.8427 0.00000 178 2.8907 0.00000 179 2.9863 0.00000 180 3.1160 0.00000 181 3.1548 0.00000 182 3.1580 0.00000 183 3.2447 0.00000 184 3.2550 0.00000 185 3.3406 0.00000 186 3.4051 0.00000 187 3.6032 0.00000 188 3.6296 0.00000 189 3.6886 0.00000 190 3.7146 0.00000 191 3.8637 0.00000 192 3.8967 0.00000 193 4.1660 0.00000 194 4.1697 0.00000 195 4.3238 0.00000 196 4.3851 0.00000 197 4.4554 0.00000 198 4.4788 0.00000 199 4.6511 0.00000 200 4.6878 0.00000 201 4.8050 0.00000 202 4.8262 0.00000 203 4.8591 0.00000 204 4.9757 0.00000 205 5.0078 0.00000 206 5.0115 0.00000 207 5.0522 0.00000 208 5.1984 0.00000 209 5.2573 0.00000 210 5.3563 0.00000 211 5.4051 0.00000 212 5.4882 0.00000 213 5.5871 0.00000 214 5.5971 0.00000 215 5.6514 0.00000 216 5.6631 0.00000 217 5.6736 0.00000 218 5.7249 0.00000 219 5.7827 0.00000 220 5.8223 0.00000 221 5.8733 0.00000 222 5.8827 0.00000 223 5.9277 0.00000 224 6.0190 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289246 Edisp (eV): -5.31031 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78643.00616 79021.24574-85551.08590 -395.64019 380.92817 321.58444 Hartree 83417.10670 83746.75030-77790.58247 -202.98540 192.08809 186.41139 E(xc) -1470.67192 -1470.12429 -1473.83579 -0.92714 0.98602 0.89140 Local ************************158975.72738 562.85844 -537.61468 -480.94324 n-local -842.98516 -835.65238 -856.88368 -3.09845 0.71347 1.01448 augment 207.06690 208.91595 220.00085 2.28983 -2.30441 -1.65732 Kinetic 6067.14117 6080.63231 6266.22179 38.06265 -34.65553 -28.42294 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68728 -6.43835 -5.83882 0.06433 -0.13830 0.00412 ------------------------------------------------------------------------------------- Total 3.65773 0.96913 -3.53799 0.62407 0.00284 -1.11767 in kB 3.15736 0.83655 -3.05401 0.53870 0.00245 -0.96477 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.352E+01 0.170E+01 0.145E+03 -.297E+01 -.116E+01 -.146E+03 -.545E+00 -.553E+00 0.151E+01 0.664E-03 0.174E-03 -.827E-03 0.352E+01 0.170E+01 0.145E+03 -.297E+01 -.116E+01 -.146E+03 -.545E+00 -.553E+00 0.151E+01 0.664E-03 0.174E-03 -.827E-03 -.445E-01 0.384E+00 -.279E+03 -.192E+00 -.100E+01 0.278E+03 0.253E+00 0.642E+00 0.111E+01 -.364E-03 -.227E-03 0.133E-02 -.445E-01 0.384E+00 -.279E+03 -.192E+00 -.100E+01 0.278E+03 0.253E+00 0.642E+00 0.111E+01 -.364E-03 -.227E-03 0.133E-02 -.112E+02 -.727E+01 -.288E+03 0.970E+01 0.872E+01 0.282E+03 0.146E+01 -.147E+01 0.594E+01 0.905E-03 0.759E-03 0.363E-02 0.510E+01 0.492E+01 0.992E+03 -.630E+01 -.760E+01 -.998E+03 0.122E+01 0.268E+01 0.605E+01 -.224E-02 0.264E-03 0.535E-02 -.112E+02 -.727E+01 -.288E+03 0.970E+01 0.872E+01 0.282E+03 0.146E+01 -.147E+01 0.594E+01 0.905E-03 0.759E-03 0.363E-02 0.510E+01 0.492E+01 0.992E+03 -.630E+01 -.760E+01 -.998E+03 0.122E+01 0.268E+01 0.605E+01 -.224E-02 0.264E-03 0.535E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 -.228E-02 0.271E-02 -.343E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.187E+02 -.117E-01 -.582E-03 0.336E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 -.228E-02 0.271E-02 -.343E-03 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.187E+02 -.117E-01 -.582E-03 0.336E-02 -.159E+02 -.892E+02 -.857E+03 0.177E+02 0.100E+03 0.887E+03 -.183E+01 -.109E+02 -.304E+02 0.531E-02 -.652E-03 0.739E-02 -.160E+02 0.234E+03 0.125E+04 0.193E+02 -.276E+03 -.128E+04 -.329E+01 0.421E+02 0.329E+02 -.356E-03 0.196E-03 0.150E-01 -.159E+02 -.892E+02 -.857E+03 0.177E+02 0.100E+03 0.887E+03 -.183E+01 -.109E+02 -.304E+02 0.531E-02 -.652E-03 0.739E-02 -.160E+02 0.234E+03 0.125E+04 0.193E+02 -.276E+03 -.128E+04 -.329E+01 0.421E+02 0.329E+02 -.356E-03 0.196E-03 0.150E-01 0.823E+01 -.202E+03 0.363E+02 -.109E+02 0.242E+03 -.672E+02 0.273E+01 -.408E+02 0.309E+02 -.242E-02 0.220E-02 0.516E-02 0.600E+02 0.983E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.295E+02 -.559E-02 -.244E-02 0.623E-02 0.823E+01 -.202E+03 0.363E+02 -.109E+02 0.242E+03 -.672E+02 0.273E+01 -.408E+02 0.309E+02 -.242E-02 0.220E-02 0.516E-02 0.600E+02 0.983E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.295E+02 -.559E-02 -.244E-02 0.623E-02 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.779E+01 0.701E-03 0.569E-03 0.494E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 0.342E-02 0.465E-02 0.481E-02 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.779E+01 0.701E-03 0.569E-03 0.494E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 0.342E-02 0.465E-02 0.481E-02 -.477E+01 -.157E+02 0.194E+03 -.109E+02 0.956E+01 -.229E+03 0.156E+02 0.612E+01 0.346E+02 -.264E-02 0.994E-02 -.136E-01 0.160E+02 0.287E+02 0.593E+03 -.690E+01 -.400E+02 -.566E+03 -.914E+01 0.113E+02 -.266E+02 -.132E-02 -.180E-01 -.724E-02 -.477E+01 -.157E+02 0.194E+03 -.109E+02 0.956E+01 -.229E+03 0.156E+02 0.612E+01 0.346E+02 -.264E-02 0.994E-02 -.136E-01 0.160E+02 0.287E+02 0.593E+03 -.690E+01 -.400E+02 -.566E+03 -.914E+01 0.113E+02 -.266E+02 -.132E-02 -.180E-01 -.724E-02 -.377E+02 0.404E+02 0.941E+02 0.738E+02 -.493E+02 -.753E+02 -.361E+02 0.890E+01 -.189E+02 -.572E-02 0.291E-01 -.355E-02 0.443E+02 -.550E+02 0.730E+03 -.669E+02 0.620E+02 -.718E+03 0.227E+02 -.695E+01 -.119E+02 -.115E-01 -.525E-03 -.439E-05 -.377E+02 0.404E+02 0.941E+02 0.738E+02 -.493E+02 -.753E+02 -.361E+02 0.890E+01 -.189E+02 -.572E-02 0.291E-01 -.355E-02 0.443E+02 -.550E+02 0.730E+03 -.669E+02 0.620E+02 -.718E+03 0.227E+02 -.695E+01 -.119E+02 -.115E-01 -.525E-03 -.439E-05 0.550E+02 -.288E+02 0.169E+03 -.752E+02 0.374E+02 -.137E+03 0.201E+02 -.854E+01 -.317E+02 0.788E-04 -.431E-02 -.244E-02 -.574E+02 -.877E+01 0.523E+03 0.440E+02 -.438E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 -.146E-02 0.638E-02 -.216E-02 0.550E+02 -.288E+02 0.169E+03 -.752E+02 0.374E+02 -.137E+03 0.201E+02 -.854E+01 -.317E+02 0.788E-04 -.431E-02 -.244E-02 -.574E+02 -.877E+01 0.523E+03 0.440E+02 -.438E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 -.146E-02 0.638E-02 -.216E-02 0.464E+01 -.814E+01 -.754E+03 -.223E+02 0.907E+01 0.782E+03 0.177E+02 -.934E+00 -.281E+02 0.198E-01 0.730E-02 0.108E-01 0.309E+02 0.824E+01 -.108E+04 -.521E+02 0.804E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 0.596E-02 -.570E-02 -.404E-02 0.464E+01 -.814E+01 -.754E+03 -.223E+02 0.907E+01 0.782E+03 0.177E+02 -.934E+00 -.281E+02 0.198E-01 0.730E-02 0.108E-01 0.309E+02 0.824E+01 -.108E+04 -.521E+02 0.804E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 0.596E-02 -.570E-02 -.404E-02 0.183E+01 0.155E+01 -.787E+03 0.147E+02 0.792E+00 0.814E+03 -.166E+02 -.235E+01 -.267E+02 0.111E-01 -.169E-02 0.143E-01 -.318E+02 0.971E+01 -.108E+04 0.535E+02 0.796E+01 0.110E+04 -.218E+02 -.177E+02 -.270E+02 -.203E-02 0.239E-02 0.102E-02 0.183E+01 0.155E+01 -.787E+03 0.147E+02 0.792E+00 0.814E+03 -.166E+02 -.235E+01 -.267E+02 0.111E-01 -.169E-02 0.143E-01 -.318E+02 0.971E+01 -.108E+04 0.535E+02 0.796E+01 0.110E+04 -.218E+02 -.177E+02 -.270E+02 -.203E-02 0.239E-02 0.102E-02 -.296E+02 -.345E+02 -.110E+04 0.545E+02 0.405E+02 0.106E+04 -.249E+02 -.600E+01 0.336E+02 0.111E-01 -.396E-02 -.398E-02 0.583E+01 -.903E+01 -.396E+03 -.463E+01 0.238E+02 0.421E+03 -.120E+01 -.148E+02 -.248E+02 -.179E-02 -.141E-01 0.999E-02 -.296E+02 -.345E+02 -.110E+04 0.545E+02 0.405E+02 0.106E+04 -.249E+02 -.600E+01 0.336E+02 0.111E-01 -.396E-02 -.398E-02 0.583E+01 -.903E+01 -.396E+03 -.463E+01 0.238E+02 0.421E+03 -.120E+01 -.148E+02 -.248E+02 -.179E-02 -.141E-01 0.999E-02 0.892E+01 -.534E+02 -.244E+02 -.105E+02 0.598E+02 0.294E+02 0.164E+01 -.641E+01 -.506E+01 -.260E-03 0.458E-03 -.131E-02 0.125E+01 0.120E+02 0.173E+03 0.493E+00 -.149E+02 -.178E+03 -.174E+01 0.290E+01 0.452E+01 -.461E-03 -.507E-03 0.779E-03 0.892E+01 -.534E+02 -.244E+02 -.105E+02 0.598E+02 0.294E+02 0.164E+01 -.641E+01 -.506E+01 -.260E-03 0.458E-03 -.131E-02 0.125E+01 0.120E+02 0.173E+03 0.493E+00 -.149E+02 -.178E+03 -.174E+01 0.290E+01 0.452E+01 -.461E-03 -.507E-03 0.779E-03 -.497E+02 0.317E+02 -.418E+01 0.559E+02 -.361E+02 0.743E+01 -.618E+01 0.448E+01 -.323E+01 0.206E-03 0.288E-03 -.836E-03 0.412E+02 -.237E+02 0.135E+03 -.467E+02 0.288E+02 -.137E+03 0.543E+01 -.506E+01 0.222E+01 -.674E-03 -.581E-03 -.180E-04 -.497E+02 0.317E+02 -.418E+01 0.559E+02 -.361E+02 0.743E+01 -.618E+01 0.448E+01 -.323E+01 0.206E-03 0.288E-03 -.836E-03 0.412E+02 -.237E+02 0.135E+03 -.467E+02 0.288E+02 -.137E+03 0.543E+01 -.506E+01 0.222E+01 -.674E-03 -.581E-03 -.180E-04 0.566E+02 0.515E+02 0.530E+02 -.627E+02 -.566E+02 -.555E+02 0.615E+01 0.509E+01 0.246E+01 -.126E-02 0.104E-02 -.681E-03 -.350E+02 -.242E+02 0.114E+03 0.412E+02 0.281E+02 -.114E+03 -.609E+01 -.388E+01 -.243E+00 -.178E-03 0.448E-03 0.468E-03 0.566E+02 0.515E+02 0.530E+02 -.627E+02 -.566E+02 -.555E+02 0.615E+01 0.509E+01 0.246E+01 -.126E-02 0.104E-02 -.681E-03 -.350E+02 -.242E+02 0.114E+03 0.412E+02 0.281E+02 -.114E+03 -.609E+01 -.388E+01 -.243E+00 -.178E-03 0.448E-03 0.468E-03 0.247E+02 -.576E+02 0.244E+02 -.276E+02 0.649E+02 -.252E+02 0.287E+01 -.727E+01 0.799E+00 -.181E-03 0.723E-03 -.647E-03 -.869E+01 0.219E+02 0.190E+03 0.926E+01 -.273E+02 -.195E+03 -.573E+00 0.544E+01 0.476E+01 -.721E-03 0.668E-04 0.704E-03 0.247E+02 -.576E+02 0.244E+02 -.276E+02 0.649E+02 -.252E+02 0.287E+01 -.727E+01 0.799E+00 -.181E-03 0.723E-03 -.647E-03 -.869E+01 0.219E+02 0.190E+03 0.926E+01 -.273E+02 -.195E+03 -.573E+00 0.544E+01 0.476E+01 -.721E-03 0.668E-04 0.704E-03 -.673E+02 -.207E+02 0.763E+02 0.745E+02 0.223E+02 -.795E+02 -.712E+01 -.164E+01 0.328E+01 0.365E-04 -.295E-03 -.480E-03 0.156E+01 -.257E+01 0.162E+03 -.498E+01 0.313E+01 -.167E+03 0.345E+01 -.551E+00 0.473E+01 0.167E-03 0.458E-03 0.540E-03 -.673E+02 -.207E+02 0.763E+02 0.745E+02 0.223E+02 -.795E+02 -.712E+01 -.164E+01 0.328E+01 0.365E-04 -.295E-03 -.480E-03 0.156E+01 -.257E+01 0.162E+03 -.498E+01 0.313E+01 -.167E+03 0.345E+01 -.551E+00 0.473E+01 0.167E-03 0.458E-03 0.540E-03 0.299E+02 0.263E+02 0.818E+02 -.321E+02 -.302E+02 -.856E+02 0.217E+01 0.381E+01 0.380E+01 0.740E-04 -.217E-04 -.288E-05 -.595E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.684E+01 -.399E+01 0.159E+01 0.857E-04 0.246E-03 -.122E-03 0.299E+02 0.263E+02 0.818E+02 -.321E+02 -.302E+02 -.856E+02 0.217E+01 0.381E+01 0.380E+01 0.740E-04 -.217E-04 -.288E-05 -.595E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.684E+01 -.399E+01 0.159E+01 0.857E-04 0.246E-03 -.122E-03 0.311E+01 -.222E+02 -.403E+02 -.429E+01 0.265E+02 0.345E+02 0.118E+01 -.437E+01 0.570E+01 0.113E-02 0.586E-03 0.844E-03 0.150E+02 0.627E+02 -.149E+03 -.153E+02 -.699E+02 0.147E+03 0.253E+00 0.719E+01 0.246E+01 0.487E-03 0.153E-03 0.281E-03 0.311E+01 -.222E+02 -.403E+02 -.429E+01 0.265E+02 0.345E+02 0.118E+01 -.437E+01 0.570E+01 0.113E-02 0.586E-03 0.844E-03 0.150E+02 0.627E+02 -.149E+03 -.153E+02 -.699E+02 0.147E+03 0.253E+00 0.719E+01 0.246E+01 0.487E-03 0.153E-03 0.281E-03 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.103E+03 -.618E+01 0.389E+01 0.138E+01 0.629E-03 0.900E-03 0.988E-03 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 0.509E-03 -.304E-03 0.320E-03 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.103E+03 -.618E+01 0.389E+01 0.138E+01 0.629E-03 0.900E-03 0.988E-03 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 0.509E-03 -.304E-03 0.320E-03 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.192E+02 0.104E+03 0.597E+01 0.394E+01 0.158E+01 -.576E-04 -.699E-03 0.113E-02 0.520E+02 -.173E+02 -.145E+03 -.585E+02 0.196E+02 0.142E+03 0.648E+01 -.235E+01 0.326E+01 -.100E-03 -.660E-04 0.396E-03 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.192E+02 0.104E+03 0.597E+01 0.394E+01 0.158E+01 -.576E-04 -.699E-03 0.113E-02 0.520E+02 -.173E+02 -.145E+03 -.585E+02 0.196E+02 0.142E+03 0.648E+01 -.235E+01 0.326E+01 -.100E-03 -.660E-04 0.396E-03 -.342E+01 -.139E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.517E+01 0.534E-03 0.249E-03 0.104E-02 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.986E-01 0.750E+01 0.204E+01 0.600E-04 -.705E-04 0.230E-03 -.342E+01 -.139E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.517E+01 0.534E-03 0.249E-03 0.104E-02 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.986E-01 0.750E+01 0.204E+01 0.600E-04 -.705E-04 0.230E-03 0.623E+02 -.517E+02 -.211E+03 -.686E+02 0.569E+02 0.213E+03 0.631E+01 -.515E+01 -.227E+01 0.496E-04 -.158E-03 -.124E-03 0.382E+02 0.104E+02 -.429E+01 -.448E+02 -.120E+02 0.247E+00 0.663E+01 0.157E+01 0.400E+01 -.616E-04 -.916E-03 0.764E-03 0.623E+02 -.517E+02 -.211E+03 -.686E+02 0.569E+02 0.213E+03 0.631E+01 -.515E+01 -.227E+01 0.496E-04 -.158E-03 -.124E-03 0.382E+02 0.104E+02 -.429E+01 -.448E+02 -.120E+02 0.247E+00 0.663E+01 0.157E+01 0.400E+01 -.616E-04 -.916E-03 0.764E-03 -.144E+02 0.527E+02 -.245E+03 0.158E+02 -.583E+02 0.251E+03 -.146E+01 0.571E+01 -.606E+01 0.842E-03 -.964E-04 -.402E-03 -.332E+02 0.215E+02 -.594E+01 0.395E+02 -.242E+02 0.201E+01 -.634E+01 0.262E+01 0.389E+01 -.104E-03 -.956E-03 0.481E-03 -.144E+02 0.527E+02 -.245E+03 0.158E+02 -.583E+02 0.251E+03 -.146E+01 0.571E+01 -.606E+01 0.842E-03 -.964E-04 -.402E-03 -.332E+02 0.215E+02 -.594E+01 0.395E+02 -.242E+02 0.201E+01 -.634E+01 0.262E+01 0.389E+01 -.104E-03 -.956E-03 0.481E-03 ----------------------------------------------------------------------------------------------- -.552E+01 0.378E+02 0.151E+03 0.853E-13 0.142E-12 0.191E-11 0.550E+01 -.378E+02 -.151E+03 0.167E-01 0.309E-01 0.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24411 -0.11416 15.13125 0.003016 0.010981 0.011852 3.36112 4.83614 15.13125 0.003016 0.010981 0.011852 6.96123 9.13001 21.22777 0.015659 0.015712 0.001109 3.35599 4.17972 21.22777 0.015659 0.015712 0.001109 3.26297 8.20066 19.00633 -0.020418 -0.012873 0.008258 3.79851 1.50636 12.62239 0.030803 -0.002481 -0.020003 6.86820 3.25036 19.00633 -0.020418 -0.012873 0.008258 0.19327 6.45665 12.62239 0.030803 -0.002481 -0.020003 0.90062 2.45940 18.78114 -0.017875 0.035636 0.019343 6.30085 7.38639 12.30201 -0.043783 -0.001546 -0.021258 4.50586 7.40970 18.78114 -0.017875 0.035636 0.019343 2.69561 2.43609 12.30201 -0.043783 -0.001546 -0.021258 3.35186 8.75550 20.47540 0.029844 -0.009846 -0.003531 3.89081 0.34630 11.76807 -0.009471 0.070404 0.086809 6.95709 3.80520 20.47540 0.029844 -0.009846 -0.003531 0.28558 5.29660 11.76807 -0.009471 0.070404 0.086809 3.11978 9.34137 18.13063 0.028968 -0.000375 0.006993 3.55704 0.99361 14.09625 0.004832 -0.040698 -0.031791 6.72502 4.39107 18.13063 0.028968 -0.000375 0.006993 -0.04819 5.94390 14.09625 0.004832 -0.040698 -0.031791 2.10056 7.28306 18.96341 -0.030238 -0.033274 0.004198 5.09310 2.28474 12.69558 0.048766 -0.022595 -0.001359 5.70579 2.33277 18.96341 -0.030238 -0.033274 0.004198 1.48786 7.23504 12.69558 0.048766 -0.022595 -0.001359 1.10950 0.60302 16.57526 -0.003812 0.014310 -0.000913 5.41497 8.79068 14.20457 0.015451 -0.006422 0.023233 4.71473 5.55331 16.57526 -0.003812 0.014310 -0.000913 1.80974 3.84039 14.20457 0.015451 -0.006422 0.023233 1.84524 5.20250 16.62965 -0.008574 -0.013813 -0.012804 4.87920 4.59433 13.88951 0.005086 -0.022831 -0.017331 5.45047 0.25220 16.62965 -0.008574 -0.013813 -0.012804 1.27397 9.54462 13.88951 0.005086 -0.022831 -0.017331 0.51579 7.71581 15.87439 -0.023716 -0.029149 -0.013195 6.70652 1.89278 14.62081 -0.014967 -0.005655 0.016868 4.12102 2.76552 15.87439 -0.023716 -0.029149 -0.013195 3.10128 6.84307 14.62081 -0.014967 -0.005655 0.016868 1.28358 0.57496 20.65080 0.031523 -0.009705 0.027566 1.27273 7.88744 22.01050 0.010173 0.005402 -0.002588 4.88881 5.52526 20.65080 0.031523 -0.009705 0.027566 4.87797 2.93715 22.01050 0.010173 0.005402 -0.002588 1.79207 5.50972 20.78056 -0.028403 -0.018806 0.011845 1.85595 2.90809 21.98012 -0.015067 -0.012706 -0.009469 5.39730 0.55943 20.78056 -0.028403 -0.018806 0.011845 5.46119 7.85839 21.98012 -0.015067 -0.012706 -0.009469 3.45480 5.10434 23.16148 0.001102 -0.000147 0.001899 3.31760 3.35886 19.40808 -0.002383 0.005995 -0.003052 7.06004 0.15404 23.16148 0.001102 -0.000147 0.001899 6.92283 8.30916 19.40808 -0.002383 0.005995 -0.003052 0.93130 1.34272 17.18314 -0.001182 -0.009879 -0.012163 5.74291 8.25579 13.36955 0.001668 -0.001194 -0.011062 4.53653 6.29301 17.18314 -0.001182 -0.009879 -0.012163 2.13768 3.30549 13.36955 0.001668 -0.001194 -0.011062 1.83554 0.08764 16.97537 0.013041 -0.003414 -0.000464 4.72571 9.44088 13.91081 -0.012670 0.012655 -0.008538 5.44078 5.03793 16.97537 0.013041 -0.003414 -0.000464 1.12048 4.49058 13.91081 -0.012670 0.012655 -0.008538 1.11598 4.62338 16.33934 0.009108 0.005786 -0.002470 5.72971 5.12179 13.91564 0.023575 0.027521 0.017493 4.72122 9.57367 16.33934 0.009108 0.005786 -0.002470 2.12447 0.17149 13.91564 0.023575 0.027521 0.017493 1.46696 6.11075 16.51859 -0.000856 -0.009350 0.010939 4.97226 3.83530 13.24059 -0.011655 -0.005829 -0.001635 5.07220 1.16046 16.51859 -0.000856 -0.009350 0.010939 1.36703 8.78560 13.24059 -0.011655 -0.005829 -0.001635 1.39139 7.91265 15.46653 0.027525 -0.008908 0.007852 6.09894 2.00157 13.78527 0.005058 -0.001806 -0.006130 4.99663 2.96236 15.46653 0.027525 -0.008908 0.007852 2.49370 6.95187 13.78527 0.005058 -0.001806 -0.006130 0.15533 7.03093 15.17275 0.011325 0.022074 0.008402 0.32550 2.37846 14.41490 0.011728 0.000957 -0.006277 3.76056 2.08064 15.17275 0.011325 0.022074 0.008402 3.93073 7.32876 14.41490 0.011728 0.000957 -0.006277 1.12943 1.17454 19.85999 -0.011303 0.004971 -0.036404 1.24823 6.95032 21.67715 -0.003990 -0.005128 -0.008680 4.73467 6.12483 19.85999 -0.011303 0.004971 -0.036404 4.85347 2.00002 21.67715 -0.003990 -0.005128 -0.008680 2.11056 0.05218 20.45295 -0.036814 0.020848 0.006931 2.11594 8.20947 21.58570 -0.009426 -0.007025 -0.014522 5.71579 5.00248 20.45295 -0.036814 0.020848 0.006931 5.72117 3.25917 21.58570 -0.009426 -0.007025 -0.014522 0.97974 4.97039 20.55420 0.010164 0.002650 0.007412 1.01342 3.20561 21.54418 -0.014351 0.008963 0.008557 4.58498 0.02010 20.55420 0.010164 0.002650 0.007412 4.61865 8.15590 21.54418 -0.014351 0.008963 0.008557 1.95961 6.11205 19.97199 0.006356 0.002374 -0.016357 1.86484 1.95548 21.70663 -0.008248 0.016431 -0.003862 5.56484 1.16176 19.97199 0.006356 0.002374 -0.016357 5.47007 6.90577 21.70663 -0.008248 0.016431 -0.003862 2.72297 5.67862 23.44404 -0.003661 0.014910 -0.001215 2.49379 3.15401 18.90483 0.013505 -0.007197 -0.003977 6.32820 0.72832 23.44404 -0.003661 0.014910 -0.001215 6.09903 8.10430 18.90483 0.013505 -0.007197 -0.003977 -0.00722 -0.49314 23.87358 -0.013908 0.003794 -0.012934 0.50156 7.97587 18.91681 -0.011505 0.000279 -0.003577 3.59802 4.45715 23.87358 -0.013908 0.003794 -0.012934 4.10679 3.02558 18.91681 -0.011505 0.000279 -0.003577 ----------------------------------------------------------------------------------- total drift: -0.007788 -0.003738 -0.000094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7675053289 eV energy without entropy= -504.7675053115 energy(sigma->0) = -504.76750532 d Force = 0.6301441E-04[-0.348E-05, 0.130E-03] d Energy = 0.6852602E-04-0.551E-05 d Force =-0.1341493E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1341493E+01-0.549E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7441885E-03 (-0.4582457E-02) number of electron 320.0000006 magnetization augmentation part 24.2942843 magnetization free energy = -0.499457945920E+03 energy without entropy= -0.499457945905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9047974E-04 (-0.1100099E-03) number of electron 320.0000006 magnetization augmentation part 24.2938093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0551 1.0551 free energy = -0.499458036400E+03 energy without entropy= -0.499458036383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7540566E-05 (-0.3543181E-05) number of electron 320.0000006 magnetization augmentation part 24.2938093 magnetization free energy = -0.499458028859E+03 energy without entropy= -0.499458028843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6234 2 -41.6234 3 -44.6053 4 -44.6053 5-100.0692 6 -96.0082 7-100.0692 8 -96.0082 9 -79.8426 10 -75.6642 11 -79.8426 12 -75.6642 13 -80.1714 14 -75.2867 15 -80.1714 16 -75.2867 17 -79.4023 18 -76.1516 19 -79.4023 20 -76.1516 21 -79.7454 22 -75.9076 23 -79.7454 24 -75.9076 25 -78.5324 26 -77.0704 27 -78.5324 28 -77.0704 29 -78.3777 30 -76.6555 31 -78.3777 32 -76.6555 33 -77.5324 34 -77.2615 35 -77.5324 36 -77.2615 37 -80.7421 38 -80.7683 39 -80.7421 40 -80.7683 41 -80.6975 42 -80.5682 43 -80.6975 44 -80.5682 45 -81.6623 46 -79.8846 47 -81.6623 48 -79.8846 49 -42.4647 50 -39.3631 51 -42.4647 52 -39.3631 53 -42.3210 54 -40.5008 55 -42.3210 56 -40.5008 57 -42.2781 58 -39.8420 59 -42.2781 60 -39.8420 61 -41.7887 62 -39.7527 63 -41.7887 64 -39.7527 65 -41.3589 66 -39.7097 67 -41.3589 68 -39.7097 69 -39.9996 70 -40.9796 71 -39.9996 72 -40.9796 73 -43.7791 74 -44.1919 75 -43.7791 76 -44.1919 77 -44.0777 78 -44.1778 79 -44.0777 80 -44.1778 81 -44.0122 82 -44.0886 83 -44.0122 84 -44.0886 85 -43.4340 86 -44.0562 87 -43.4340 88 -44.0562 89 -45.5288 90 -43.2663 91 -45.5288 92 -43.2663 93 -45.4807 94 -43.2305 95 -45.4807 96 -43.2305 E-fermi : -1.7148 XC(G=0): -4.2412 alpha+bet : -3.1374 Fermi energy: -1.7148445371 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5153 2.00000 2 -28.4975 2.00000 3 -26.3663 2.00000 4 -26.3571 2.00000 5 -25.7252 2.00000 6 -25.6325 2.00000 7 -25.5166 2.00000 8 -25.4412 2.00000 9 -25.4182 2.00000 10 -25.1893 2.00000 11 -25.0653 2.00000 12 -25.0209 2.00000 13 -24.6108 2.00000 14 -24.6023 2.00000 15 -24.4142 2.00000 16 -24.3918 2.00000 17 -24.3775 2.00000 18 -24.3579 2.00000 19 -24.3089 2.00000 20 -24.2989 2.00000 21 -24.1352 2.00000 22 -24.0308 2.00000 23 -23.2941 2.00000 24 -23.2703 2.00000 25 -23.1077 2.00000 26 -23.1060 2.00000 27 -22.1532 2.00000 28 -22.1527 2.00000 29 -21.8086 2.00000 30 -21.7998 2.00000 31 -21.6031 2.00000 32 -21.5205 2.00000 33 -21.3110 2.00000 34 -21.1995 2.00000 35 -20.3516 2.00000 36 -20.2939 2.00000 37 -20.2589 2.00000 38 -20.2284 2.00000 39 -20.0853 2.00000 40 -20.0072 2.00000 41 -14.8312 2.00000 42 -14.4348 2.00000 43 -14.2278 2.00000 44 -14.2050 2.00000 45 -13.8480 2.00000 46 -13.7263 2.00000 47 -13.4642 2.00000 48 -13.1367 2.00000 49 -12.9731 2.00000 50 -12.8556 2.00000 51 -12.8469 2.00000 52 -12.8012 2.00000 53 -12.6029 2.00000 54 -12.5758 2.00000 55 -12.0675 2.00000 56 -11.8399 2.00000 57 -11.7571 2.00000 58 -11.6131 2.00000 59 -11.5562 2.00000 60 -11.3417 2.00000 61 -11.3109 2.00000 62 -11.2144 2.00000 63 -10.9957 2.00000 64 -10.8076 2.00000 65 -10.8006 2.00000 66 -10.7294 2.00000 67 -10.6730 2.00000 68 -10.6681 2.00000 69 -10.5835 2.00000 70 -10.4643 2.00000 71 -10.4105 2.00000 72 -10.2214 2.00000 73 -10.1692 2.00000 74 -10.0524 2.00000 75 -10.0315 2.00000 76 -10.0185 2.00000 77 -9.9621 2.00000 78 -9.7660 2.00000 79 -9.7420 2.00000 80 -9.7382 2.00000 81 -9.7240 2.00000 82 -9.6087 2.00000 83 -9.5974 2.00000 84 -9.4696 2.00000 85 -9.1699 2.00000 86 -8.8719 2.00000 87 -8.7070 2.00000 88 -8.6921 2.00000 89 -8.5059 2.00000 90 -8.4870 2.00000 91 -8.4780 2.00000 92 -8.3552 2.00000 93 -8.3481 2.00000 94 -8.3207 2.00000 95 -8.1969 2.00000 96 -8.1365 2.00000 97 -8.0881 2.00000 98 -8.0496 2.00000 99 -7.9641 2.00000 100 -7.9613 2.00000 101 -7.9063 2.00000 102 -7.9012 2.00000 103 -7.8773 2.00000 104 -7.8315 2.00000 105 -7.8094 2.00000 106 -7.7858 2.00000 107 -7.7441 2.00000 108 -7.7299 2.00000 109 -7.7136 2.00000 110 -7.5291 2.00000 111 -7.4844 2.00000 112 -7.4497 2.00000 113 -7.4475 2.00000 114 -7.2952 2.00000 115 -7.1168 2.00000 116 -6.9243 2.00000 117 -6.7997 2.00000 118 -6.7645 2.00000 119 -6.7477 2.00000 120 -6.7050 2.00000 121 -6.6998 2.00000 122 -6.6697 2.00000 123 -6.4688 2.00000 124 -6.4650 2.00000 125 -6.3261 2.00000 126 -6.3104 2.00000 127 -6.2237 2.00000 128 -6.2193 2.00000 129 -6.1684 2.00000 130 -6.0334 2.00000 131 -6.0212 2.00000 132 -5.9645 2.00000 133 -5.3655 2.00000 134 -5.2921 2.00000 135 -5.2790 2.00000 136 -5.1840 2.00000 137 -5.0084 2.00000 138 -4.9455 2.00000 139 -4.8185 2.00000 140 -4.7379 2.00000 141 -4.4789 2.00000 142 -4.4668 2.00000 143 -4.4018 2.00000 144 -4.2622 2.00000 145 -4.2493 2.00000 146 -4.1283 2.00000 147 -3.9117 2.00000 148 -3.8847 2.00000 149 -3.7879 2.00000 150 -3.7741 2.00000 151 -3.6758 2.00000 152 -3.6581 2.00000 153 -3.5636 2.00000 154 -3.4220 2.00000 155 -2.4331 2.00000 156 -2.3719 2.00000 157 -2.2327 2.00000 158 -2.1283 2.00000 159 -1.9263 2.00000 160 -1.9009 2.00000 161 -1.5328 0.00000 162 -0.3291 0.00000 163 -0.0154 0.00000 164 0.3404 0.00000 165 1.0365 0.00000 166 1.2362 0.00000 167 1.4724 0.00000 168 1.8316 0.00000 169 1.9332 0.00000 170 1.9722 0.00000 171 1.9858 0.00000 172 2.2055 0.00000 173 2.4521 0.00000 174 2.5071 0.00000 175 2.6992 0.00000 176 2.7557 0.00000 177 2.8405 0.00000 178 2.9583 0.00000 179 2.9670 0.00000 180 2.9964 0.00000 181 3.0117 0.00000 182 3.1615 0.00000 183 3.1765 0.00000 184 3.2589 0.00000 185 3.3383 0.00000 186 3.4983 0.00000 187 3.5681 0.00000 188 3.7280 0.00000 189 3.7467 0.00000 190 3.7586 0.00000 191 3.8146 0.00000 192 3.9401 0.00000 193 4.1196 0.00000 194 4.1353 0.00000 195 4.1644 0.00000 196 4.2139 0.00000 197 4.2984 0.00000 198 4.4625 0.00000 199 4.4805 0.00000 200 4.6157 0.00000 201 4.7145 0.00000 202 4.8901 0.00000 203 4.9486 0.00000 204 5.0101 0.00000 205 5.1880 0.00000 206 5.2281 0.00000 207 5.2773 0.00000 208 5.2900 0.00000 209 5.3306 0.00000 210 5.3433 0.00000 211 5.4558 0.00000 212 5.4844 0.00000 213 5.5606 0.00000 214 5.5915 0.00000 215 5.6458 0.00000 216 5.6587 0.00000 217 5.7132 0.00000 218 5.7866 0.00000 219 5.7990 0.00000 220 5.8847 0.00000 221 5.8938 0.00000 222 5.9440 0.00000 223 5.9680 0.00000 224 6.0540 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5087 2.00000 2 -28.4997 2.00000 3 -26.3636 2.00000 4 -26.3590 2.00000 5 -25.7065 2.00000 6 -25.6616 2.00000 7 -25.4961 2.00000 8 -25.4596 2.00000 9 -25.3714 2.00000 10 -25.2574 2.00000 11 -25.0587 2.00000 12 -25.0377 2.00000 13 -24.6673 2.00000 14 -24.6541 2.00000 15 -24.4225 2.00000 16 -24.4087 2.00000 17 -24.4076 2.00000 18 -24.3965 2.00000 19 -24.2003 2.00000 20 -24.1661 2.00000 21 -24.1125 2.00000 22 -24.0333 2.00000 23 -23.2892 2.00000 24 -23.2772 2.00000 25 -23.1074 2.00000 26 -23.1065 2.00000 27 -22.1500 2.00000 28 -22.1494 2.00000 29 -21.8372 2.00000 30 -21.8360 2.00000 31 -21.5586 2.00000 32 -21.5167 2.00000 33 -21.2739 2.00000 34 -21.2215 2.00000 35 -20.3325 2.00000 36 -20.2990 2.00000 37 -20.2655 2.00000 38 -20.2545 2.00000 39 -20.0592 2.00000 40 -20.0205 2.00000 41 -14.8085 2.00000 42 -14.6332 2.00000 43 -14.2228 2.00000 44 -14.2108 2.00000 45 -13.8575 2.00000 46 -13.7791 2.00000 47 -13.3194 2.00000 48 -13.2768 2.00000 49 -13.0869 2.00000 50 -13.0132 2.00000 51 -12.7863 2.00000 52 -12.7560 2.00000 53 -12.5842 2.00000 54 -12.5155 2.00000 55 -11.9735 2.00000 56 -11.9137 2.00000 57 -11.5814 2.00000 58 -11.5070 2.00000 59 -11.4702 2.00000 60 -11.2814 2.00000 61 -11.2529 2.00000 62 -11.2121 2.00000 63 -10.9553 2.00000 64 -10.8356 2.00000 65 -10.8042 2.00000 66 -10.7538 2.00000 67 -10.7033 2.00000 68 -10.6298 2.00000 69 -10.5770 2.00000 70 -10.4868 2.00000 71 -10.2891 2.00000 72 -10.2155 2.00000 73 -10.1095 2.00000 74 -10.0705 2.00000 75 -10.0343 2.00000 76 -9.9827 2.00000 77 -9.9662 2.00000 78 -9.9514 2.00000 79 -9.7600 2.00000 80 -9.7437 2.00000 81 -9.6785 2.00000 82 -9.5762 2.00000 83 -9.5531 2.00000 84 -9.4496 2.00000 85 -9.1118 2.00000 86 -8.8715 2.00000 87 -8.7991 2.00000 88 -8.7068 2.00000 89 -8.5664 2.00000 90 -8.5411 2.00000 91 -8.3970 2.00000 92 -8.3676 2.00000 93 -8.3122 2.00000 94 -8.2762 2.00000 95 -8.1951 2.00000 96 -8.1123 2.00000 97 -8.0799 2.00000 98 -8.0636 2.00000 99 -8.0420 2.00000 100 -8.0295 2.00000 101 -8.0065 2.00000 102 -7.9695 2.00000 103 -7.9269 2.00000 104 -7.8245 2.00000 105 -7.8005 2.00000 106 -7.7476 2.00000 107 -7.7174 2.00000 108 -7.7048 2.00000 109 -7.6508 2.00000 110 -7.5105 2.00000 111 -7.4909 2.00000 112 -7.4758 2.00000 113 -7.4289 2.00000 114 -7.4242 2.00000 115 -7.0591 2.00000 116 -7.0193 2.00000 117 -6.8213 2.00000 118 -6.8044 2.00000 119 -6.7221 2.00000 120 -6.7032 2.00000 121 -6.6648 2.00000 122 -6.6160 2.00000 123 -6.4035 2.00000 124 -6.3895 2.00000 125 -6.3319 2.00000 126 -6.3241 2.00000 127 -6.2722 2.00000 128 -6.1941 2.00000 129 -6.1705 2.00000 130 -6.1522 2.00000 131 -6.0797 2.00000 132 -6.0583 2.00000 133 -5.3581 2.00000 134 -5.3199 2.00000 135 -5.2808 2.00000 136 -5.1958 2.00000 137 -4.9865 2.00000 138 -4.9485 2.00000 139 -4.8021 2.00000 140 -4.7680 2.00000 141 -4.4806 2.00000 142 -4.4709 2.00000 143 -4.3460 2.00000 144 -4.2926 2.00000 145 -4.2546 2.00000 146 -4.2053 2.00000 147 -3.9254 2.00000 148 -3.9182 2.00000 149 -3.7603 2.00000 150 -3.7476 2.00000 151 -3.6785 2.00000 152 -3.6764 2.00000 153 -3.5175 2.00000 154 -3.4473 2.00000 155 -2.4037 2.00000 156 -2.3748 2.00000 157 -2.2030 2.00000 158 -2.1513 2.00000 159 -1.9272 2.00000 160 -1.9153 2.00000 161 -1.1852 0.00000 162 -0.4699 0.00000 163 0.3269 0.00000 164 0.3882 0.00000 165 0.7573 0.00000 166 1.1297 0.00000 167 1.5236 0.00000 168 1.5865 0.00000 169 1.7603 0.00000 170 1.8517 0.00000 171 2.1786 0.00000 172 2.3397 0.00000 173 2.4470 0.00000 174 2.4813 0.00000 175 2.5991 0.00000 176 2.7176 0.00000 177 2.7611 0.00000 178 2.9203 0.00000 179 3.0558 0.00000 180 3.0911 0.00000 181 3.1538 0.00000 182 3.1579 0.00000 183 3.2776 0.00000 184 3.3612 0.00000 185 3.3777 0.00000 186 3.4819 0.00000 187 3.5204 0.00000 188 3.7082 0.00000 189 3.7507 0.00000 190 3.8341 0.00000 191 3.8866 0.00000 192 4.0510 0.00000 193 4.1626 0.00000 194 4.1935 0.00000 195 4.2542 0.00000 196 4.3717 0.00000 197 4.4730 0.00000 198 4.5242 0.00000 199 4.5896 0.00000 200 4.6414 0.00000 201 4.7807 0.00000 202 4.8044 0.00000 203 4.8784 0.00000 204 4.9678 0.00000 205 4.9914 0.00000 206 5.1132 0.00000 207 5.1353 0.00000 208 5.1934 0.00000 209 5.3035 0.00000 210 5.4186 0.00000 211 5.4192 0.00000 212 5.5097 0.00000 213 5.5117 0.00000 214 5.5330 0.00000 215 5.6288 0.00000 216 5.6344 0.00000 217 5.7486 0.00000 218 5.7826 0.00000 219 5.8102 0.00000 220 5.8442 0.00000 221 5.9200 0.00000 222 5.9239 0.00000 223 6.0068 0.00000 224 6.0292 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5064 2.00000 2 -28.5064 2.00000 3 -26.3617 2.00000 4 -26.3617 2.00000 5 -25.6735 2.00000 6 -25.6735 2.00000 7 -25.5367 2.00000 8 -25.5367 2.00000 9 -25.2196 2.00000 10 -25.2196 2.00000 11 -25.0801 2.00000 12 -25.0801 2.00000 13 -24.6048 2.00000 14 -24.6048 2.00000 15 -24.4031 2.00000 16 -24.4031 2.00000 17 -24.3672 2.00000 18 -24.3672 2.00000 19 -24.3052 2.00000 20 -24.3052 2.00000 21 -24.0783 2.00000 22 -24.0783 2.00000 23 -23.2826 2.00000 24 -23.2826 2.00000 25 -23.1069 2.00000 26 -23.1069 2.00000 27 -22.1530 2.00000 28 -22.1530 2.00000 29 -21.8057 2.00000 30 -21.8057 2.00000 31 -21.5593 2.00000 32 -21.5593 2.00000 33 -21.2596 2.00000 34 -21.2596 2.00000 35 -20.3188 2.00000 36 -20.3188 2.00000 37 -20.2431 2.00000 38 -20.2431 2.00000 39 -20.0473 2.00000 40 -20.0473 2.00000 41 -14.6850 2.00000 42 -14.6850 2.00000 43 -14.2173 2.00000 44 -14.2173 2.00000 45 -13.6194 2.00000 46 -13.6194 2.00000 47 -13.4231 2.00000 48 -13.4231 2.00000 49 -12.9181 2.00000 50 -12.9181 2.00000 51 -12.8316 2.00000 52 -12.8316 2.00000 53 -12.6289 2.00000 54 -12.6289 2.00000 55 -11.9060 2.00000 56 -11.9060 2.00000 57 -11.6215 2.00000 58 -11.6215 2.00000 59 -11.4731 2.00000 60 -11.4731 2.00000 61 -11.2890 2.00000 62 -11.2890 2.00000 63 -10.8836 2.00000 64 -10.8836 2.00000 65 -10.7561 2.00000 66 -10.7561 2.00000 67 -10.7303 2.00000 68 -10.7303 2.00000 69 -10.5802 2.00000 70 -10.5802 2.00000 71 -10.2797 2.00000 72 -10.2797 2.00000 73 -10.0896 2.00000 74 -10.0896 2.00000 75 -10.0099 2.00000 76 -10.0099 2.00000 77 -9.8354 2.00000 78 -9.8354 2.00000 79 -9.7155 2.00000 80 -9.7155 2.00000 81 -9.6925 2.00000 82 -9.6925 2.00000 83 -9.5661 2.00000 84 -9.5661 2.00000 85 -8.9816 2.00000 86 -8.9816 2.00000 87 -8.6966 2.00000 88 -8.6966 2.00000 89 -8.5094 2.00000 90 -8.5094 2.00000 91 -8.4427 2.00000 92 -8.4427 2.00000 93 -8.3295 2.00000 94 -8.3295 2.00000 95 -8.1428 2.00000 96 -8.1428 2.00000 97 -8.0646 2.00000 98 -8.0646 2.00000 99 -8.0165 2.00000 100 -8.0165 2.00000 101 -7.9337 2.00000 102 -7.9337 2.00000 103 -7.8429 2.00000 104 -7.8429 2.00000 105 -7.7507 2.00000 106 -7.7507 2.00000 107 -7.7209 2.00000 108 -7.7209 2.00000 109 -7.5444 2.00000 110 -7.5444 2.00000 111 -7.4843 2.00000 112 -7.4843 2.00000 113 -7.4174 2.00000 114 -7.4174 2.00000 115 -7.0683 2.00000 116 -7.0683 2.00000 117 -6.8637 2.00000 118 -6.8637 2.00000 119 -6.7010 2.00000 120 -6.7010 2.00000 121 -6.6640 2.00000 122 -6.6640 2.00000 123 -6.4219 2.00000 124 -6.4219 2.00000 125 -6.2972 2.00000 126 -6.2972 2.00000 127 -6.1972 2.00000 128 -6.1972 2.00000 129 -6.1397 2.00000 130 -6.1397 2.00000 131 -5.9995 2.00000 132 -5.9995 2.00000 133 -5.2976 2.00000 134 -5.2976 2.00000 135 -5.2283 2.00000 136 -5.2283 2.00000 137 -4.9931 2.00000 138 -4.9931 2.00000 139 -4.7738 2.00000 140 -4.7738 2.00000 141 -4.4602 2.00000 142 -4.4602 2.00000 143 -4.3063 2.00000 144 -4.3063 2.00000 145 -4.2377 2.00000 146 -4.2377 2.00000 147 -3.9152 2.00000 148 -3.9152 2.00000 149 -3.7508 2.00000 150 -3.7508 2.00000 151 -3.6955 2.00000 152 -3.6955 2.00000 153 -3.4851 2.00000 154 -3.4851 2.00000 155 -2.3941 2.00000 156 -2.3941 2.00000 157 -2.1800 2.00000 158 -2.1800 2.00000 159 -1.9196 2.00000 160 -1.9196 2.00000 161 -1.1138 0.00000 162 -1.1138 0.00000 163 0.3976 0.00000 164 0.3976 0.00000 165 1.2196 0.00000 166 1.2196 0.00000 167 1.5672 0.00000 168 1.5672 0.00000 169 1.8697 0.00000 170 1.8697 0.00000 171 2.1304 0.00000 172 2.1304 0.00000 173 2.4497 0.00000 174 2.4497 0.00000 175 2.6371 0.00000 176 2.6371 0.00000 177 2.8998 0.00000 178 2.8998 0.00000 179 3.0285 0.00000 180 3.0285 0.00000 181 3.1157 0.00000 182 3.1157 0.00000 183 3.2382 0.00000 184 3.2382 0.00000 185 3.3809 0.00000 186 3.3809 0.00000 187 3.5843 0.00000 188 3.5843 0.00000 189 3.7357 0.00000 190 3.7357 0.00000 191 3.9442 0.00000 192 3.9442 0.00000 193 4.2827 0.00000 194 4.2827 0.00000 195 4.4064 0.00000 196 4.4064 0.00000 197 4.5017 0.00000 198 4.5017 0.00000 199 4.6049 0.00000 200 4.6049 0.00000 201 4.7565 0.00000 202 4.7565 0.00000 203 4.9603 0.00000 204 4.9603 0.00000 205 4.9986 0.00000 206 4.9986 0.00000 207 5.1758 0.00000 208 5.1758 0.00000 209 5.1776 0.00000 210 5.1776 0.00000 211 5.4172 0.00000 212 5.4172 0.00000 213 5.5415 0.00000 214 5.5415 0.00000 215 5.6010 0.00000 216 5.6010 0.00000 217 5.6782 0.00000 218 5.6782 0.00000 219 5.8054 0.00000 220 5.8054 0.00000 221 5.9004 0.00000 222 5.9004 0.00000 223 5.9240 0.00000 224 5.9240 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5044 2.00000 2 -28.5040 2.00000 3 -26.3625 2.00000 4 -26.3600 2.00000 5 -25.6689 2.00000 6 -25.6537 2.00000 7 -25.5617 2.00000 8 -25.5504 2.00000 9 -25.2164 2.00000 10 -25.1997 2.00000 11 -25.1005 2.00000 12 -25.0926 2.00000 13 -24.6701 2.00000 14 -24.6690 2.00000 15 -24.4199 2.00000 16 -24.4071 2.00000 17 -24.4022 2.00000 18 -24.4016 2.00000 19 -24.1864 2.00000 20 -24.1858 2.00000 21 -24.0678 2.00000 22 -24.0643 2.00000 23 -23.2902 2.00000 24 -23.2757 2.00000 25 -23.1087 2.00000 26 -23.1060 2.00000 27 -22.1520 2.00000 28 -22.1475 2.00000 29 -21.8451 2.00000 30 -21.8338 2.00000 31 -21.5451 2.00000 32 -21.5156 2.00000 33 -21.2787 2.00000 34 -21.2256 2.00000 35 -20.3330 2.00000 36 -20.3019 2.00000 37 -20.2594 2.00000 38 -20.2574 2.00000 39 -20.0652 2.00000 40 -20.0142 2.00000 41 -14.7639 2.00000 42 -14.7126 2.00000 43 -14.2267 2.00000 44 -14.2081 2.00000 45 -13.7288 2.00000 46 -13.7215 2.00000 47 -13.4173 2.00000 48 -13.3441 2.00000 49 -13.0866 2.00000 50 -13.0430 2.00000 51 -12.8161 2.00000 52 -12.7449 2.00000 53 -12.5643 2.00000 54 -12.5556 2.00000 55 -11.8494 2.00000 56 -11.7644 2.00000 57 -11.6655 2.00000 58 -11.6403 2.00000 59 -11.4288 2.00000 60 -11.3235 2.00000 61 -11.2881 2.00000 62 -11.1267 2.00000 63 -10.9575 2.00000 64 -10.8607 2.00000 65 -10.7874 2.00000 66 -10.7783 2.00000 67 -10.7222 2.00000 68 -10.6454 2.00000 69 -10.6051 2.00000 70 -10.4551 2.00000 71 -10.2330 2.00000 72 -10.2264 2.00000 73 -10.0797 2.00000 74 -10.0791 2.00000 75 -10.0267 2.00000 76 -9.9748 2.00000 77 -9.9642 2.00000 78 -9.9336 2.00000 79 -9.7245 2.00000 80 -9.6785 2.00000 81 -9.6687 2.00000 82 -9.6645 2.00000 83 -9.5452 2.00000 84 -9.5271 2.00000 85 -9.0612 2.00000 86 -9.0032 2.00000 87 -8.7482 2.00000 88 -8.7348 2.00000 89 -8.6096 2.00000 90 -8.5500 2.00000 91 -8.3984 2.00000 92 -8.3770 2.00000 93 -8.2911 2.00000 94 -8.2726 2.00000 95 -8.1602 2.00000 96 -8.1530 2.00000 97 -8.1056 2.00000 98 -8.0864 2.00000 99 -8.0297 2.00000 100 -8.0179 2.00000 101 -7.9714 2.00000 102 -7.9630 2.00000 103 -7.8828 2.00000 104 -7.8389 2.00000 105 -7.7697 2.00000 106 -7.7499 2.00000 107 -7.6607 2.00000 108 -7.6547 2.00000 109 -7.5637 2.00000 110 -7.5585 2.00000 111 -7.5298 2.00000 112 -7.4561 2.00000 113 -7.4307 2.00000 114 -7.3748 2.00000 115 -7.1571 2.00000 116 -7.0220 2.00000 117 -6.9585 2.00000 118 -6.7508 2.00000 119 -6.7233 2.00000 120 -6.7069 2.00000 121 -6.6525 2.00000 122 -6.6453 2.00000 123 -6.4430 2.00000 124 -6.3733 2.00000 125 -6.3446 2.00000 126 -6.2631 2.00000 127 -6.2500 2.00000 128 -6.2123 2.00000 129 -6.1710 2.00000 130 -6.1557 2.00000 131 -6.0710 2.00000 132 -6.0578 2.00000 133 -5.3829 2.00000 134 -5.2986 2.00000 135 -5.2719 2.00000 136 -5.1703 2.00000 137 -4.9984 2.00000 138 -4.9190 2.00000 139 -4.8106 2.00000 140 -4.8070 2.00000 141 -4.5121 2.00000 142 -4.4000 2.00000 143 -4.3633 2.00000 144 -4.3111 2.00000 145 -4.2334 2.00000 146 -4.2125 2.00000 147 -3.9260 2.00000 148 -3.9119 2.00000 149 -3.8086 2.00000 150 -3.7163 2.00000 151 -3.6886 2.00000 152 -3.6865 2.00000 153 -3.4962 2.00000 154 -3.4461 2.00000 155 -2.4120 2.00000 156 -2.3764 2.00000 157 -2.2117 2.00000 158 -2.1365 2.00000 159 -1.9283 2.00000 160 -1.9100 2.00000 161 -0.9221 0.00000 162 -0.7671 0.00000 163 0.1864 0.00000 164 0.3008 0.00000 165 0.9025 0.00000 166 1.0666 0.00000 167 1.5447 0.00000 168 1.6708 0.00000 169 2.0525 0.00000 170 2.0803 0.00000 171 2.0942 0.00000 172 2.2727 0.00000 173 2.4799 0.00000 174 2.5294 0.00000 175 2.6289 0.00000 176 2.6780 0.00000 177 2.8423 0.00000 178 2.8915 0.00000 179 2.9869 0.00000 180 3.1161 0.00000 181 3.1551 0.00000 182 3.1573 0.00000 183 3.2441 0.00000 184 3.2557 0.00000 185 3.3404 0.00000 186 3.4057 0.00000 187 3.6030 0.00000 188 3.6299 0.00000 189 3.6897 0.00000 190 3.7148 0.00000 191 3.8654 0.00000 192 3.8983 0.00000 193 4.1670 0.00000 194 4.1709 0.00000 195 4.3251 0.00000 196 4.3855 0.00000 197 4.4576 0.00000 198 4.4799 0.00000 199 4.6525 0.00000 200 4.6882 0.00000 201 4.8062 0.00000 202 4.8305 0.00000 203 4.8609 0.00000 204 4.9778 0.00000 205 5.0077 0.00000 206 5.0121 0.00000 207 5.0526 0.00000 208 5.1997 0.00000 209 5.2571 0.00000 210 5.3590 0.00000 211 5.4053 0.00000 212 5.4891 0.00000 213 5.5898 0.00000 214 5.5984 0.00000 215 5.6543 0.00000 216 5.6630 0.00000 217 5.6752 0.00000 218 5.7244 0.00000 219 5.7833 0.00000 220 5.8232 0.00000 221 5.8735 0.00000 222 5.8826 0.00000 223 5.9286 0.00000 224 6.0201 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289220 Edisp (eV): -5.31013 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78643.92950 79022.45132-85551.78442 -395.00204 381.48337 321.84497 Hartree 83418.35753 83748.00370-77791.56404 -202.73791 192.05657 186.53499 E(xc) -1470.67940 -1470.13076 -1473.84206 -0.92607 0.98634 0.89169 Local ************************158977.40499 562.04280 -537.95826 -481.27595 n-local -842.99594 -835.65043 -856.87529 -3.09012 0.72686 1.00937 augment 207.06919 208.91842 220.00641 2.28611 -2.30918 -1.66111 Kinetic 6067.20359 6080.65247 6266.27179 37.99457 -34.73891 -28.46830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68697 -6.43828 -5.83891 0.06485 -0.13779 0.00354 ------------------------------------------------------------------------------------- Total 3.65172 1.02392 -3.48288 0.63219 0.10901 -1.12079 in kB 3.15218 0.88385 -3.00643 0.54571 0.09410 -0.96747 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.349E+01 0.168E+01 0.145E+03 -.294E+01 -.114E+01 -.146E+03 -.543E+00 -.552E+00 0.151E+01 0.933E-03 0.185E-03 0.162E-03 0.349E+01 0.168E+01 0.145E+03 -.294E+01 -.114E+01 -.146E+03 -.543E+00 -.552E+00 0.151E+01 0.933E-03 0.185E-03 0.162E-03 -.308E-01 0.388E+00 -.279E+03 -.204E+00 -.101E+01 0.278E+03 0.250E+00 0.641E+00 0.111E+01 -.149E-03 -.161E-04 0.474E-03 -.308E-01 0.388E+00 -.279E+03 -.204E+00 -.101E+01 0.278E+03 0.250E+00 0.641E+00 0.111E+01 -.149E-03 -.161E-04 0.474E-03 -.110E+02 -.720E+01 -.288E+03 0.949E+01 0.866E+01 0.282E+03 0.143E+01 -.147E+01 0.593E+01 -.300E-02 -.124E-02 0.544E-03 0.516E+01 0.448E+01 0.992E+03 -.636E+01 -.721E+01 -.998E+03 0.120E+01 0.275E+01 0.608E+01 0.573E-03 0.391E-02 0.708E-03 -.110E+02 -.720E+01 -.288E+03 0.949E+01 0.866E+01 0.282E+03 0.143E+01 -.147E+01 0.593E+01 -.300E-02 -.124E-02 0.544E-03 0.516E+01 0.448E+01 0.992E+03 -.636E+01 -.721E+01 -.998E+03 0.120E+01 0.275E+01 0.608E+01 0.573E-03 0.391E-02 0.708E-03 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 0.217E-02 -.673E-02 -.394E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 0.551E-02 -.331E-02 0.382E-02 -.188E+03 0.109E+03 -.176E+03 0.223E+03 -.131E+03 0.166E+03 -.355E+02 0.221E+02 0.100E+02 0.217E-02 -.673E-02 -.394E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 0.551E-02 -.331E-02 0.382E-02 -.158E+02 -.891E+02 -.857E+03 0.177E+02 0.100E+03 0.887E+03 -.184E+01 -.109E+02 -.304E+02 -.242E-02 0.177E-03 0.431E-02 -.160E+02 0.234E+03 0.125E+04 0.192E+02 -.276E+03 -.128E+04 -.327E+01 0.421E+02 0.329E+02 0.234E-02 -.187E-01 -.144E-01 -.158E+02 -.891E+02 -.857E+03 0.177E+02 0.100E+03 0.887E+03 -.184E+01 -.109E+02 -.304E+02 -.242E-02 0.177E-03 0.431E-02 -.160E+02 0.234E+03 0.125E+04 0.192E+02 -.276E+03 -.128E+04 -.327E+01 0.421E+02 0.329E+02 0.234E-02 -.187E-01 -.144E-01 0.823E+01 -.202E+03 0.363E+02 -.109E+02 0.242E+03 -.672E+02 0.270E+01 -.408E+02 0.309E+02 -.725E-02 0.323E-03 0.223E-02 0.601E+02 0.983E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.295E+02 -.400E-02 0.480E-02 0.889E-02 0.823E+01 -.202E+03 0.363E+02 -.109E+02 0.242E+03 -.672E+02 0.270E+01 -.408E+02 0.309E+02 -.725E-02 0.323E-03 0.223E-02 0.601E+02 0.983E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.484E+01 0.131E+02 -.295E+02 -.400E-02 0.480E-02 0.889E-02 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.780E+01 0.689E-02 0.671E-02 0.124E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 -.608E-02 0.550E-02 -.267E-04 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.231E+03 0.342E+02 0.267E+02 0.780E+01 0.689E-02 0.671E-02 0.124E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 -.608E-02 0.550E-02 -.267E-04 -.478E+01 -.157E+02 0.194E+03 -.109E+02 0.953E+01 -.229E+03 0.156E+02 0.614E+01 0.346E+02 0.336E-03 0.584E-03 -.621E-02 0.160E+02 0.288E+02 0.593E+03 -.688E+01 -.401E+02 -.566E+03 -.914E+01 0.113E+02 -.266E+02 -.548E-02 -.792E-02 -.864E-02 -.478E+01 -.157E+02 0.194E+03 -.109E+02 0.953E+01 -.229E+03 0.156E+02 0.614E+01 0.346E+02 0.336E-03 0.584E-03 -.621E-02 0.160E+02 0.288E+02 0.593E+03 -.688E+01 -.401E+02 -.566E+03 -.914E+01 0.113E+02 -.266E+02 -.548E-02 -.792E-02 -.864E-02 -.377E+02 0.403E+02 0.941E+02 0.738E+02 -.493E+02 -.753E+02 -.361E+02 0.893E+01 -.189E+02 -.160E-03 0.210E-01 0.270E-02 0.442E+02 -.551E+02 0.730E+03 -.669E+02 0.620E+02 -.718E+03 0.227E+02 -.697E+01 -.119E+02 -.584E-02 0.497E-02 0.439E-02 -.377E+02 0.403E+02 0.941E+02 0.738E+02 -.493E+02 -.753E+02 -.361E+02 0.893E+01 -.189E+02 -.160E-03 0.210E-01 0.270E-02 0.442E+02 -.551E+02 0.730E+03 -.669E+02 0.620E+02 -.718E+03 0.227E+02 -.697E+01 -.119E+02 -.584E-02 0.497E-02 0.439E-02 0.550E+02 -.289E+02 0.169E+03 -.751E+02 0.374E+02 -.137E+03 0.201E+02 -.856E+01 -.317E+02 0.865E-02 0.523E-02 0.331E-02 -.575E+02 -.879E+01 0.523E+03 0.441E+02 -.436E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.284E-02 0.582E-02 -.308E-02 0.550E+02 -.289E+02 0.169E+03 -.751E+02 0.374E+02 -.137E+03 0.201E+02 -.856E+01 -.317E+02 0.865E-02 0.523E-02 0.331E-02 -.575E+02 -.879E+01 0.523E+03 0.441E+02 -.436E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.284E-02 0.582E-02 -.308E-02 0.469E+01 -.822E+01 -.754E+03 -.224E+02 0.919E+01 0.782E+03 0.177E+02 -.953E+00 -.280E+02 0.200E-02 0.934E-02 -.242E-02 0.309E+02 0.826E+01 -.108E+04 -.521E+02 0.801E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 0.956E-03 -.503E-02 -.240E-02 0.469E+01 -.822E+01 -.754E+03 -.224E+02 0.919E+01 0.782E+03 0.177E+02 -.953E+00 -.280E+02 0.200E-02 0.934E-02 -.242E-02 0.309E+02 0.826E+01 -.108E+04 -.521E+02 0.801E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 0.956E-03 -.503E-02 -.240E-02 0.179E+01 0.147E+01 -.787E+03 0.148E+02 0.882E+00 0.814E+03 -.166E+02 -.236E+01 -.267E+02 0.151E-01 0.464E-02 0.516E-02 -.318E+02 0.974E+01 -.108E+04 0.536E+02 0.791E+01 0.110E+04 -.218E+02 -.177E+02 -.270E+02 0.224E-02 0.517E-02 0.272E-02 0.179E+01 0.147E+01 -.787E+03 0.148E+02 0.882E+00 0.814E+03 -.166E+02 -.236E+01 -.267E+02 0.151E-01 0.464E-02 0.516E-02 -.318E+02 0.974E+01 -.108E+04 0.536E+02 0.791E+01 0.110E+04 -.218E+02 -.177E+02 -.270E+02 0.224E-02 0.517E-02 0.272E-02 -.296E+02 -.345E+02 -.110E+04 0.545E+02 0.404E+02 0.106E+04 -.249E+02 -.597E+01 0.336E+02 0.544E-02 -.122E-02 -.281E-02 0.584E+01 -.902E+01 -.396E+03 -.465E+01 0.238E+02 0.421E+03 -.119E+01 -.148E+02 -.248E+02 0.281E-03 -.844E-02 0.616E-02 -.296E+02 -.345E+02 -.110E+04 0.545E+02 0.404E+02 0.106E+04 -.249E+02 -.597E+01 0.336E+02 0.544E-02 -.122E-02 -.281E-02 0.584E+01 -.902E+01 -.396E+03 -.465E+01 0.238E+02 0.421E+03 -.119E+01 -.148E+02 -.248E+02 0.281E-03 -.844E-02 0.616E-02 0.890E+01 -.534E+02 -.244E+02 -.105E+02 0.599E+02 0.295E+02 0.163E+01 -.642E+01 -.507E+01 -.173E-03 0.148E-03 -.290E-03 0.128E+01 0.120E+02 0.173E+03 0.450E+00 -.149E+02 -.178E+03 -.174E+01 0.289E+01 0.451E+01 -.603E-03 0.764E-04 0.303E-03 0.890E+01 -.534E+02 -.244E+02 -.105E+02 0.599E+02 0.295E+02 0.163E+01 -.642E+01 -.507E+01 -.173E-03 0.148E-03 -.290E-03 0.128E+01 0.120E+02 0.173E+03 0.450E+00 -.149E+02 -.178E+03 -.174E+01 0.289E+01 0.451E+01 -.603E-03 0.764E-04 0.303E-03 -.497E+02 0.317E+02 -.414E+01 0.559E+02 -.361E+02 0.738E+01 -.618E+01 0.447E+01 -.322E+01 -.291E-03 0.851E-04 -.395E-03 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.542E+01 -.505E+01 0.222E+01 -.421E-03 -.507E-03 -.515E-03 -.497E+02 0.317E+02 -.414E+01 0.559E+02 -.361E+02 0.738E+01 -.618E+01 0.447E+01 -.322E+01 -.291E-03 0.851E-04 -.395E-03 0.412E+02 -.237E+02 0.135E+03 -.466E+02 0.287E+02 -.137E+03 0.542E+01 -.505E+01 0.222E+01 -.421E-03 -.507E-03 -.515E-03 0.566E+02 0.515E+02 0.531E+02 -.628E+02 -.566E+02 -.556E+02 0.615E+01 0.509E+01 0.247E+01 -.934E-03 0.669E-03 0.442E-04 -.350E+02 -.242E+02 0.114E+03 0.411E+02 0.281E+02 -.114E+03 -.608E+01 -.387E+01 -.244E+00 -.550E-03 0.138E-03 0.554E-03 0.566E+02 0.515E+02 0.531E+02 -.628E+02 -.566E+02 -.556E+02 0.615E+01 0.509E+01 0.247E+01 -.934E-03 0.669E-03 0.442E-04 -.350E+02 -.242E+02 0.114E+03 0.411E+02 0.281E+02 -.114E+03 -.608E+01 -.387E+01 -.244E+00 -.550E-03 0.138E-03 0.554E-03 0.246E+02 -.576E+02 0.244E+02 -.275E+02 0.649E+02 -.251E+02 0.287E+01 -.727E+01 0.796E+00 0.542E-04 0.747E-03 0.781E-04 -.869E+01 0.219E+02 0.190E+03 0.926E+01 -.274E+02 -.195E+03 -.572E+00 0.544E+01 0.476E+01 -.400E-03 -.253E-03 -.142E-04 0.246E+02 -.576E+02 0.244E+02 -.275E+02 0.649E+02 -.251E+02 0.287E+01 -.727E+01 0.796E+00 0.542E-04 0.747E-03 0.781E-04 -.869E+01 0.219E+02 0.190E+03 0.926E+01 -.274E+02 -.195E+03 -.572E+00 0.544E+01 0.476E+01 -.400E-03 -.253E-03 -.142E-04 -.673E+02 -.207E+02 0.762E+02 0.744E+02 0.223E+02 -.795E+02 -.712E+01 -.164E+01 0.328E+01 -.102E-03 0.165E-03 0.384E-03 0.155E+01 -.258E+01 0.162E+03 -.497E+01 0.313E+01 -.167E+03 0.344E+01 -.551E+00 0.473E+01 0.168E-03 0.392E-03 0.113E-03 -.673E+02 -.207E+02 0.762E+02 0.744E+02 0.223E+02 -.795E+02 -.712E+01 -.164E+01 0.328E+01 -.102E-03 0.165E-03 0.384E-03 0.155E+01 -.258E+01 0.162E+03 -.497E+01 0.313E+01 -.167E+03 0.344E+01 -.551E+00 0.473E+01 0.168E-03 0.392E-03 0.113E-03 0.299E+02 0.264E+02 0.818E+02 -.321E+02 -.303E+02 -.856E+02 0.218E+01 0.382E+01 0.381E+01 0.116E-03 -.256E-03 -.174E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.683E+01 -.399E+01 0.159E+01 -.106E-03 0.489E-04 -.119E-03 0.299E+02 0.264E+02 0.818E+02 -.321E+02 -.303E+02 -.856E+02 0.218E+01 0.382E+01 0.381E+01 0.116E-03 -.256E-03 -.174E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.683E+01 -.399E+01 0.159E+01 -.106E-03 0.489E-04 -.119E-03 0.311E+01 -.221E+02 -.403E+02 -.429E+01 0.265E+02 0.346E+02 0.118E+01 -.437E+01 0.569E+01 0.381E-03 0.745E-04 0.258E-03 0.150E+02 0.627E+02 -.149E+03 -.153E+02 -.699E+02 0.147E+03 0.255E+00 0.719E+01 0.246E+01 0.327E-03 0.141E-03 0.897E-04 0.311E+01 -.221E+02 -.403E+02 -.429E+01 0.265E+02 0.346E+02 0.118E+01 -.437E+01 0.569E+01 0.381E-03 0.745E-04 0.258E-03 0.150E+02 0.627E+02 -.149E+03 -.153E+02 -.699E+02 0.147E+03 0.255E+00 0.719E+01 0.246E+01 0.327E-03 0.141E-03 0.897E-04 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.102E+03 -.619E+01 0.390E+01 0.138E+01 0.470E-03 0.223E-03 -.733E-04 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 0.366E-03 -.207E-03 -.495E-04 -.487E+02 0.128E+02 -.104E+03 0.549E+02 -.167E+02 0.102E+03 -.619E+01 0.390E+01 0.138E+01 0.470E-03 0.223E-03 -.733E-04 -.524E+02 -.204E+02 -.149E+03 0.587E+02 0.229E+02 0.146E+03 -.637E+01 -.250E+01 0.311E+01 0.366E-03 -.207E-03 -.495E-04 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.394E+01 0.159E+01 0.424E-04 -.299E-03 0.464E-03 0.520E+02 -.173E+02 -.145E+03 -.585E+02 0.197E+02 0.142E+03 0.648E+01 -.235E+01 0.325E+01 0.891E-04 -.374E-04 0.377E-03 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.394E+01 0.159E+01 0.424E-04 -.299E-03 0.464E-03 0.520E+02 -.173E+02 -.145E+03 -.585E+02 0.197E+02 0.142E+03 0.648E+01 -.235E+01 0.325E+01 0.891E-04 -.374E-04 0.377E-03 -.343E+01 -.139E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.516E+01 0.760E-03 -.648E-04 0.923E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.977E-01 0.750E+01 0.204E+01 0.176E-03 -.412E-04 0.134E-03 -.343E+01 -.139E+02 -.494E+02 0.453E+01 0.177E+02 0.442E+02 -.112E+01 -.381E+01 0.516E+01 0.760E-03 -.648E-04 0.923E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.977E-01 0.750E+01 0.204E+01 0.176E-03 -.412E-04 0.134E-03 0.622E+02 -.518E+02 -.211E+03 -.685E+02 0.570E+02 0.213E+03 0.630E+01 -.515E+01 -.227E+01 0.140E-03 -.222E-03 -.497E-04 0.382E+02 0.104E+02 -.426E+01 -.448E+02 -.120E+02 0.217E+00 0.663E+01 0.157E+01 0.400E+01 0.387E-04 -.763E-03 0.337E-03 0.622E+02 -.518E+02 -.211E+03 -.685E+02 0.570E+02 0.213E+03 0.630E+01 -.515E+01 -.227E+01 0.140E-03 -.222E-03 -.497E-04 0.382E+02 0.104E+02 -.426E+01 -.448E+02 -.120E+02 0.217E+00 0.663E+01 0.157E+01 0.400E+01 0.387E-04 -.763E-03 0.337E-03 -.143E+02 0.527E+02 -.245E+03 0.158E+02 -.584E+02 0.251E+03 -.145E+01 0.571E+01 -.606E+01 0.531E-03 -.101E-03 -.131E-03 -.332E+02 0.215E+02 -.594E+01 0.395E+02 -.242E+02 0.201E+01 -.635E+01 0.262E+01 0.389E+01 -.554E-04 -.356E-03 0.174E-03 -.143E+02 0.527E+02 -.245E+03 0.158E+02 -.584E+02 0.251E+03 -.145E+01 0.571E+01 -.606E+01 0.531E-03 -.101E-03 -.131E-03 -.332E+02 0.215E+02 -.594E+01 0.395E+02 -.242E+02 0.201E+01 -.635E+01 0.262E+01 0.389E+01 -.554E-04 -.356E-03 0.174E-03 ----------------------------------------------------------------------------------------------- -.532E+01 0.374E+02 0.151E+03 -.774E-12 -.504E-12 -.832E-11 0.527E+01 -.375E+02 -.151E+03 0.439E-01 0.511E-01 0.107E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24364 -0.11432 15.13137 0.002022 0.011043 0.010920 3.36160 4.83597 15.13137 0.002022 0.011043 0.010920 6.96096 9.13015 21.22778 0.014523 0.015324 0.001077 3.35572 4.17985 21.22778 0.014523 0.015324 0.001077 3.26289 8.20059 19.00644 -0.026899 -0.012117 0.003175 3.79891 1.50644 12.62234 0.011570 0.023871 -0.003157 6.86813 3.25030 19.00644 -0.026899 -0.012117 0.003175 0.19368 6.45673 12.62234 0.011570 0.023871 -0.003157 0.90056 2.45960 18.78138 -0.013664 0.027902 0.018497 6.30080 7.38647 12.30191 -0.033245 -0.002913 -0.014627 4.50580 7.40989 18.78138 -0.013664 0.027902 0.018497 2.69557 2.43617 12.30191 -0.033245 -0.002913 -0.014627 3.35189 8.75546 20.47531 0.024850 -0.010648 -0.000486 3.89074 0.34693 11.76851 -0.005015 0.040449 0.059352 6.95712 3.80516 20.47531 0.024850 -0.010648 -0.000486 0.28550 5.29722 11.76851 -0.005015 0.040449 0.059352 3.12008 9.34130 18.13056 0.025419 -0.003276 0.009217 3.55724 0.99338 14.09595 0.004588 -0.038227 -0.027751 6.72531 4.39101 18.13056 0.025419 -0.003276 0.009217 -0.04799 5.94368 14.09595 0.004588 -0.038227 -0.027751 2.10031 7.28281 18.96331 -0.022496 -0.026249 0.004630 5.09348 2.28451 12.69558 0.050549 -0.018038 -0.001030 5.70555 2.33252 18.96331 -0.022496 -0.026249 0.004630 1.48825 7.23480 12.69558 0.050549 -0.018038 -0.001030 1.10955 0.60290 16.57555 0.004254 0.003666 -0.001959 5.41518 8.79101 14.20492 0.013967 -0.010186 0.007023 4.71479 5.55319 16.57555 0.004254 0.003666 -0.001959 1.80995 3.84072 14.20492 0.013967 -0.010186 0.007023 1.84534 5.20174 16.62956 -0.001175 -0.001883 -0.008779 4.87957 4.59414 13.88943 0.010973 -0.012336 -0.010368 5.45058 0.25144 16.62956 -0.001175 -0.001883 -0.008779 1.27433 9.54443 13.88943 0.010973 -0.012336 -0.010368 0.51560 7.71566 15.87429 -0.013758 -0.018788 -0.006438 6.70645 1.89256 14.62102 -0.007085 -0.000994 0.015352 4.12083 2.76537 15.87429 -0.013758 -0.018788 -0.006438 3.10122 6.84285 14.62102 -0.007085 -0.000994 0.015352 1.28334 0.57465 20.65084 0.018626 0.006429 0.019996 1.27266 7.88763 22.01062 0.007356 -0.004223 -0.005126 4.88858 5.52494 20.65084 0.018626 0.006429 0.019996 4.87789 2.93734 22.01062 0.007356 -0.004223 -0.005126 1.79145 5.50961 20.78034 -0.018330 -0.009934 0.011412 1.85583 2.90788 21.98006 -0.013865 -0.008331 -0.007851 5.39668 0.55931 20.78034 -0.018330 -0.009934 0.011412 5.46106 7.85817 21.98006 -0.013865 -0.008331 -0.007851 3.45445 5.10446 23.16164 -0.000282 0.001767 -0.000003 3.31761 3.35928 19.40787 -0.004500 0.008063 0.000850 7.05969 0.15417 23.16164 -0.000282 0.001767 -0.000003 6.92284 8.30958 19.40787 -0.004500 0.008063 0.000850 0.93170 1.34252 17.18336 -0.002924 -0.003908 -0.007567 5.74311 8.25584 13.36936 0.000370 0.002647 -0.001894 4.53693 6.29281 17.18336 -0.002924 -0.003908 -0.007567 2.13787 3.30555 13.36936 0.000370 0.002647 -0.001894 1.83589 0.08741 16.97544 0.007093 0.001118 -0.003457 4.72588 9.44129 13.91076 -0.007874 0.008822 -0.004409 5.44113 5.03770 16.97544 0.007093 0.001118 -0.003457 1.12065 4.49099 13.91076 -0.007874 0.008822 -0.004409 1.11638 4.62310 16.33831 0.000583 -0.000978 -0.005952 5.73027 5.12183 13.91569 0.017018 0.022372 0.015942 4.72161 9.57340 16.33831 0.000583 -0.000978 -0.005952 2.12504 0.17154 13.91569 0.017018 0.022372 0.015942 1.46738 6.11023 16.51894 0.000384 -0.013952 0.011441 4.97252 3.83519 13.24074 -0.009694 -0.009696 -0.006307 5.07261 1.15994 16.51894 0.000384 -0.013952 0.011441 1.36728 8.78549 13.24074 -0.009694 -0.009696 -0.006307 1.39158 7.91233 15.46680 0.021897 -0.010762 0.009706 6.09894 2.00141 13.78545 0.004865 -0.002449 -0.006073 4.99681 2.96204 15.46680 0.021897 -0.010762 0.009706 2.49371 6.95170 13.78545 0.004865 -0.002449 -0.006073 0.15533 7.03115 15.17308 0.007563 0.014571 0.000906 0.32548 2.37846 14.41498 0.005452 -0.002755 -0.004101 3.76057 2.08086 15.17308 0.007563 0.014571 0.000906 3.93072 7.32876 14.41498 0.005452 -0.002755 -0.004101 1.12905 1.17442 19.85973 -0.009455 -0.001495 -0.027061 1.24786 6.95036 21.67708 -0.003516 0.001901 -0.006058 4.73429 6.12472 19.85973 -0.009455 -0.001495 -0.027061 4.85309 2.00006 21.67708 -0.003516 0.001901 -0.006058 2.10998 0.05210 20.45299 -0.025400 0.013943 0.004007 2.11577 8.20943 21.58563 -0.007353 -0.005725 -0.015291 5.71522 5.00239 20.45299 -0.025400 0.013943 0.004007 5.72100 3.25913 21.58563 -0.007353 -0.005725 -0.015291 0.97935 4.97042 20.55393 0.003562 -0.001786 0.005288 1.01322 3.20592 21.54469 -0.014561 0.007792 0.007450 4.58459 0.02013 20.55393 0.003562 -0.001786 0.005288 4.61845 8.15621 21.54469 -0.014561 0.007792 0.007450 1.95928 6.11209 19.97167 0.005007 -0.000298 -0.012418 1.86457 1.95553 21.70597 -0.008723 0.012478 -0.004583 5.56451 1.16180 19.97167 0.005007 -0.000298 -0.012418 5.46980 6.90582 21.70597 -0.008723 0.012478 -0.004583 2.72325 5.67954 23.44433 -0.002673 0.014158 -0.001794 2.49398 3.15438 18.90451 0.011268 -0.007102 -0.004905 6.32848 0.72925 23.44433 -0.002673 0.014158 -0.001794 6.09921 8.10468 18.90451 0.011268 -0.007102 -0.004905 -0.00803 -0.49307 23.87372 -0.013695 0.002287 -0.011002 0.50155 7.97632 18.91676 -0.007578 -0.001553 -0.005796 3.59720 4.45723 23.87372 -0.013695 0.002287 -0.011002 4.10678 3.02603 18.91676 -0.007578 -0.001553 -0.005796 ----------------------------------------------------------------------------------- total drift: -0.006036 -0.003893 -0.000514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7681561521 eV energy without entropy= -504.7681561353 energy(sigma->0) = -504.76815614 d Force = 0.6470594E-03[ 0.547E-03, 0.747E-03] d Energy = 0.6508231E-03-0.376E-05 d Force =-0.1430414E+01[-0.143E+01,-0.143E+01] d Ewald =-0.1430414E+01-0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000651 1 .order -0.000647 -0.000747 -0.000547 (g-gl).g = 0.286E-02 g.g = 0.466E-02 gl.gl = 0.818E-02 g(Force) = 0.466E-02 g(Stress)= 0.000E+00 ortho =-0.377E-04 gamma = 0.35020 trial = 0.16058 opt step = 0.60101 (harmonic = 0.60101) maximal distance =0.00345314 next E = -504.768903 (d E = -0.00140) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6067610E-03 (-0.3474703E-01) number of electron 320.0000006 magnetization augmentation part 24.2956310 magnetization free energy = -0.499458643161E+03 energy without entropy= -0.499458643149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6777328E-03 (-0.8361142E-03) number of electron 320.0000006 magnetization augmentation part 24.2943661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 1.0843 free energy = -0.499459320894E+03 energy without entropy= -0.499459320879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7323074E-04 (-0.2693881E-04) number of electron 320.0000006 magnetization augmentation part 24.2951416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 1.0126 1.8110 free energy = -0.499459247663E+03 energy without entropy= -0.499459247649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5508744E-05 (-0.1235637E-04) number of electron 320.0000006 magnetization augmentation part 24.2953502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.2326 0.9429 0.9429 free energy = -0.499459242154E+03 energy without entropy= -0.499459242140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6469600E-06 (-0.1645311E-05) number of electron 320.0000006 magnetization augmentation part 24.2953502 magnetization free energy = -0.499459242801E+03 energy without entropy= -0.499459242786E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6205 2 -41.6205 3 -44.6070 4 -44.6070 5-100.0690 6 -96.0055 7-100.0690 8 -96.0055 9 -79.8429 10 -75.6574 11 -79.8429 12 -75.6574 13 -80.1709 14 -75.2908 15 -80.1709 16 -75.2908 17 -79.4001 18 -76.1471 19 -79.4001 20 -76.1471 21 -79.7450 22 -75.9104 23 -79.7450 24 -75.9104 25 -78.5344 26 -77.0621 27 -78.5344 28 -77.0621 29 -78.3765 30 -76.6532 31 -78.3765 32 -76.6532 33 -77.5381 34 -77.2613 35 -77.5381 36 -77.2613 37 -80.7444 38 -80.7679 39 -80.7444 40 -80.7679 41 -80.6949 42 -80.5694 43 -80.6949 44 -80.5694 45 -81.6627 46 -79.8855 47 -81.6627 48 -79.8855 49 -42.4720 50 -39.3427 51 -42.4720 52 -39.3427 53 -42.3155 54 -40.4885 55 -42.3155 56 -40.4885 57 -42.2822 58 -39.8295 59 -42.2822 60 -39.8295 61 -41.7902 62 -39.7582 63 -41.7902 64 -39.7582 65 -41.3593 66 -39.7109 67 -41.3593 68 -39.7109 69 -40.0170 70 -40.9744 71 -40.0170 72 -40.9744 73 -43.7707 74 -44.1855 75 -43.7707 76 -44.1855 77 -44.0921 78 -44.1801 79 -44.0921 80 -44.1801 81 -44.0155 82 -44.0906 83 -44.0155 84 -44.0906 85 -43.4254 86 -44.0591 87 -43.4254 88 -44.0591 89 -45.5272 90 -43.2692 91 -45.5272 92 -43.2692 93 -45.4827 94 -43.2343 95 -45.4827 96 -43.2343 E-fermi : -1.7156 XC(G=0): -4.2407 alpha+bet : -3.1374 Fermi energy: -1.7155602164 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5142 2.00000 2 -28.4963 2.00000 3 -26.3664 2.00000 4 -26.3572 2.00000 5 -25.7246 2.00000 6 -25.6312 2.00000 7 -25.5180 2.00000 8 -25.4418 2.00000 9 -25.4185 2.00000 10 -25.1894 2.00000 11 -25.0661 2.00000 12 -25.0215 2.00000 13 -24.6116 2.00000 14 -24.6032 2.00000 15 -24.4201 2.00000 16 -24.3980 2.00000 17 -24.3778 2.00000 18 -24.3585 2.00000 19 -24.3071 2.00000 20 -24.2967 2.00000 21 -24.1364 2.00000 22 -24.0318 2.00000 23 -23.2955 2.00000 24 -23.2716 2.00000 25 -23.1089 2.00000 26 -23.1073 2.00000 27 -22.1604 2.00000 28 -22.1603 2.00000 29 -21.8073 2.00000 30 -21.7983 2.00000 31 -21.5905 2.00000 32 -21.5079 2.00000 33 -21.3080 2.00000 34 -21.1967 2.00000 35 -20.3565 2.00000 36 -20.3050 2.00000 37 -20.2601 2.00000 38 -20.2265 2.00000 39 -20.0874 2.00000 40 -20.0061 2.00000 41 -14.8319 2.00000 42 -14.4347 2.00000 43 -14.2283 2.00000 44 -14.2055 2.00000 45 -13.8490 2.00000 46 -13.7270 2.00000 47 -13.4638 2.00000 48 -13.1379 2.00000 49 -12.9716 2.00000 50 -12.8566 2.00000 51 -12.8488 2.00000 52 -12.8008 2.00000 53 -12.6059 2.00000 54 -12.5762 2.00000 55 -12.0673 2.00000 56 -11.8402 2.00000 57 -11.7577 2.00000 58 -11.6131 2.00000 59 -11.5567 2.00000 60 -11.3416 2.00000 61 -11.3115 2.00000 62 -11.2143 2.00000 63 -10.9947 2.00000 64 -10.8081 2.00000 65 -10.7985 2.00000 66 -10.7286 2.00000 67 -10.6697 2.00000 68 -10.6694 2.00000 69 -10.5825 2.00000 70 -10.4634 2.00000 71 -10.4092 2.00000 72 -10.2199 2.00000 73 -10.1708 2.00000 74 -10.0528 2.00000 75 -10.0306 2.00000 76 -10.0177 2.00000 77 -9.9641 2.00000 78 -9.7560 2.00000 79 -9.7429 2.00000 80 -9.7379 2.00000 81 -9.7173 2.00000 82 -9.6068 2.00000 83 -9.5982 2.00000 84 -9.4718 2.00000 85 -9.1685 2.00000 86 -8.8713 2.00000 87 -8.7044 2.00000 88 -8.6916 2.00000 89 -8.5059 2.00000 90 -8.4867 2.00000 91 -8.4772 2.00000 92 -8.3551 2.00000 93 -8.3493 2.00000 94 -8.3203 2.00000 95 -8.1961 2.00000 96 -8.1362 2.00000 97 -8.0884 2.00000 98 -8.0505 2.00000 99 -7.9636 2.00000 100 -7.9604 2.00000 101 -7.9058 2.00000 102 -7.9009 2.00000 103 -7.8771 2.00000 104 -7.8313 2.00000 105 -7.8088 2.00000 106 -7.7866 2.00000 107 -7.7446 2.00000 108 -7.7294 2.00000 109 -7.7128 2.00000 110 -7.5301 2.00000 111 -7.4846 2.00000 112 -7.4507 2.00000 113 -7.4466 2.00000 114 -7.2944 2.00000 115 -7.1160 2.00000 116 -6.9249 2.00000 117 -6.7989 2.00000 118 -6.7632 2.00000 119 -6.7456 2.00000 120 -6.7055 2.00000 121 -6.6981 2.00000 122 -6.6701 2.00000 123 -6.4686 2.00000 124 -6.4649 2.00000 125 -6.3253 2.00000 126 -6.3102 2.00000 127 -6.2227 2.00000 128 -6.2176 2.00000 129 -6.1671 2.00000 130 -6.0316 2.00000 131 -6.0211 2.00000 132 -5.9640 2.00000 133 -5.3666 2.00000 134 -5.2902 2.00000 135 -5.2804 2.00000 136 -5.1818 2.00000 137 -5.0115 2.00000 138 -4.9487 2.00000 139 -4.8165 2.00000 140 -4.7363 2.00000 141 -4.4765 2.00000 142 -4.4640 2.00000 143 -4.4003 2.00000 144 -4.2617 2.00000 145 -4.2499 2.00000 146 -4.1259 2.00000 147 -3.9125 2.00000 148 -3.8842 2.00000 149 -3.7910 2.00000 150 -3.7744 2.00000 151 -3.6796 2.00000 152 -3.6585 2.00000 153 -3.5644 2.00000 154 -3.4211 2.00000 155 -2.4322 2.00000 156 -2.3702 2.00000 157 -2.2334 2.00000 158 -2.1281 2.00000 159 -1.9278 2.00000 160 -1.9024 2.00000 161 -1.5326 0.00000 162 -0.3284 0.00000 163 -0.0147 0.00000 164 0.3402 0.00000 165 1.0369 0.00000 166 1.2373 0.00000 167 1.4728 0.00000 168 1.8328 0.00000 169 1.9343 0.00000 170 1.9743 0.00000 171 1.9880 0.00000 172 2.2085 0.00000 173 2.4512 0.00000 174 2.5087 0.00000 175 2.7004 0.00000 176 2.7601 0.00000 177 2.8416 0.00000 178 2.9591 0.00000 179 2.9692 0.00000 180 2.9984 0.00000 181 3.0092 0.00000 182 3.1614 0.00000 183 3.1765 0.00000 184 3.2608 0.00000 185 3.3376 0.00000 186 3.5010 0.00000 187 3.5731 0.00000 188 3.7339 0.00000 189 3.7537 0.00000 190 3.7615 0.00000 191 3.8145 0.00000 192 3.9428 0.00000 193 4.1201 0.00000 194 4.1351 0.00000 195 4.1629 0.00000 196 4.2128 0.00000 197 4.2983 0.00000 198 4.4666 0.00000 199 4.4941 0.00000 200 4.6164 0.00000 201 4.7112 0.00000 202 4.8995 0.00000 203 4.9481 0.00000 204 5.0145 0.00000 205 5.1802 0.00000 206 5.2289 0.00000 207 5.2773 0.00000 208 5.2975 0.00000 209 5.3409 0.00000 210 5.3436 0.00000 211 5.4626 0.00000 212 5.4857 0.00000 213 5.5647 0.00000 214 5.5923 0.00000 215 5.6498 0.00000 216 5.6635 0.00000 217 5.7140 0.00000 218 5.7860 0.00000 219 5.7996 0.00000 220 5.8880 0.00000 221 5.8938 0.00000 222 5.9462 0.00000 223 5.9747 0.00000 224 6.0546 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5075 2.00000 2 -28.4985 2.00000 3 -26.3637 2.00000 4 -26.3591 2.00000 5 -25.7059 2.00000 6 -25.6608 2.00000 7 -25.4971 2.00000 8 -25.4603 2.00000 9 -25.3718 2.00000 10 -25.2577 2.00000 11 -25.0594 2.00000 12 -25.0383 2.00000 13 -24.6688 2.00000 14 -24.6554 2.00000 15 -24.4200 2.00000 16 -24.4135 2.00000 17 -24.4063 2.00000 18 -24.4025 2.00000 19 -24.2009 2.00000 20 -24.1671 2.00000 21 -24.1132 2.00000 22 -24.0341 2.00000 23 -23.2906 2.00000 24 -23.2786 2.00000 25 -23.1086 2.00000 26 -23.1078 2.00000 27 -22.1574 2.00000 28 -22.1571 2.00000 29 -21.8348 2.00000 30 -21.8332 2.00000 31 -21.5473 2.00000 32 -21.5051 2.00000 33 -21.2709 2.00000 34 -21.2188 2.00000 35 -20.3362 2.00000 36 -20.3071 2.00000 37 -20.2694 2.00000 38 -20.2553 2.00000 39 -20.0597 2.00000 40 -20.0196 2.00000 41 -14.8089 2.00000 42 -14.6332 2.00000 43 -14.2233 2.00000 44 -14.2113 2.00000 45 -13.8582 2.00000 46 -13.7797 2.00000 47 -13.3193 2.00000 48 -13.2769 2.00000 49 -13.0868 2.00000 50 -13.0140 2.00000 51 -12.7873 2.00000 52 -12.7571 2.00000 53 -12.5860 2.00000 54 -12.5154 2.00000 55 -11.9741 2.00000 56 -11.9147 2.00000 57 -11.5820 2.00000 58 -11.5078 2.00000 59 -11.4696 2.00000 60 -11.2813 2.00000 61 -11.2537 2.00000 62 -11.2122 2.00000 63 -10.9543 2.00000 64 -10.8353 2.00000 65 -10.8015 2.00000 66 -10.7508 2.00000 67 -10.7045 2.00000 68 -10.6298 2.00000 69 -10.5759 2.00000 70 -10.4857 2.00000 71 -10.2884 2.00000 72 -10.2148 2.00000 73 -10.1108 2.00000 74 -10.0703 2.00000 75 -10.0346 2.00000 76 -9.9829 2.00000 77 -9.9668 2.00000 78 -9.9527 2.00000 79 -9.7509 2.00000 80 -9.7360 2.00000 81 -9.6784 2.00000 82 -9.5764 2.00000 83 -9.5514 2.00000 84 -9.4492 2.00000 85 -9.1111 2.00000 86 -8.8703 2.00000 87 -8.7982 2.00000 88 -8.7068 2.00000 89 -8.5663 2.00000 90 -8.5410 2.00000 91 -8.3971 2.00000 92 -8.3676 2.00000 93 -8.3116 2.00000 94 -8.2768 2.00000 95 -8.1947 2.00000 96 -8.1118 2.00000 97 -8.0799 2.00000 98 -8.0629 2.00000 99 -8.0423 2.00000 100 -8.0291 2.00000 101 -8.0066 2.00000 102 -7.9691 2.00000 103 -7.9268 2.00000 104 -7.8248 2.00000 105 -7.7999 2.00000 106 -7.7473 2.00000 107 -7.7178 2.00000 108 -7.7038 2.00000 109 -7.6502 2.00000 110 -7.5098 2.00000 111 -7.4920 2.00000 112 -7.4769 2.00000 113 -7.4279 2.00000 114 -7.4239 2.00000 115 -7.0590 2.00000 116 -7.0196 2.00000 117 -6.8204 2.00000 118 -6.8030 2.00000 119 -6.7220 2.00000 120 -6.7033 2.00000 121 -6.6638 2.00000 122 -6.6156 2.00000 123 -6.4027 2.00000 124 -6.3888 2.00000 125 -6.3309 2.00000 126 -6.3231 2.00000 127 -6.2719 2.00000 128 -6.1924 2.00000 129 -6.1687 2.00000 130 -6.1510 2.00000 131 -6.0792 2.00000 132 -6.0574 2.00000 133 -5.3590 2.00000 134 -5.3210 2.00000 135 -5.2791 2.00000 136 -5.1938 2.00000 137 -4.9896 2.00000 138 -4.9515 2.00000 139 -4.8003 2.00000 140 -4.7663 2.00000 141 -4.4781 2.00000 142 -4.4693 2.00000 143 -4.3443 2.00000 144 -4.2931 2.00000 145 -4.2543 2.00000 146 -4.2027 2.00000 147 -3.9251 2.00000 148 -3.9184 2.00000 149 -3.7611 2.00000 150 -3.7500 2.00000 151 -3.6804 2.00000 152 -3.6800 2.00000 153 -3.5173 2.00000 154 -3.4464 2.00000 155 -2.4025 2.00000 156 -2.3732 2.00000 157 -2.2033 2.00000 158 -2.1512 2.00000 159 -1.9288 2.00000 160 -1.9170 2.00000 161 -1.1852 0.00000 162 -0.4701 0.00000 163 0.3276 0.00000 164 0.3903 0.00000 165 0.7565 0.00000 166 1.1311 0.00000 167 1.5225 0.00000 168 1.5881 0.00000 169 1.7625 0.00000 170 1.8520 0.00000 171 2.1795 0.00000 172 2.3419 0.00000 173 2.4506 0.00000 174 2.4818 0.00000 175 2.5979 0.00000 176 2.7201 0.00000 177 2.7611 0.00000 178 2.9220 0.00000 179 3.0584 0.00000 180 3.0922 0.00000 181 3.1518 0.00000 182 3.1583 0.00000 183 3.2801 0.00000 184 3.3667 0.00000 185 3.3777 0.00000 186 3.4856 0.00000 187 3.5241 0.00000 188 3.7083 0.00000 189 3.7527 0.00000 190 3.8395 0.00000 191 3.8899 0.00000 192 4.0508 0.00000 193 4.1655 0.00000 194 4.2000 0.00000 195 4.2618 0.00000 196 4.3749 0.00000 197 4.4755 0.00000 198 4.5244 0.00000 199 4.5971 0.00000 200 4.6427 0.00000 201 4.7889 0.00000 202 4.8050 0.00000 203 4.8792 0.00000 204 4.9697 0.00000 205 4.9926 0.00000 206 5.1128 0.00000 207 5.1497 0.00000 208 5.1933 0.00000 209 5.3070 0.00000 210 5.4163 0.00000 211 5.4203 0.00000 212 5.5109 0.00000 213 5.5171 0.00000 214 5.5369 0.00000 215 5.6349 0.00000 216 5.6493 0.00000 217 5.7505 0.00000 218 5.7851 0.00000 219 5.8088 0.00000 220 5.8462 0.00000 221 5.9202 0.00000 222 5.9258 0.00000 223 6.0095 0.00000 224 6.0278 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5053 2.00000 2 -28.5053 2.00000 3 -26.3617 2.00000 4 -26.3617 2.00000 5 -25.6726 2.00000 6 -25.6726 2.00000 7 -25.5377 2.00000 8 -25.5377 2.00000 9 -25.2198 2.00000 10 -25.2198 2.00000 11 -25.0809 2.00000 12 -25.0809 2.00000 13 -24.6057 2.00000 14 -24.6057 2.00000 15 -24.4091 2.00000 16 -24.4091 2.00000 17 -24.3677 2.00000 18 -24.3677 2.00000 19 -24.3030 2.00000 20 -24.3030 2.00000 21 -24.0794 2.00000 22 -24.0794 2.00000 23 -23.2840 2.00000 24 -23.2840 2.00000 25 -23.1082 2.00000 26 -23.1082 2.00000 27 -22.1604 2.00000 28 -22.1604 2.00000 29 -21.8043 2.00000 30 -21.8043 2.00000 31 -21.5467 2.00000 32 -21.5467 2.00000 33 -21.2568 2.00000 34 -21.2568 2.00000 35 -20.3267 2.00000 36 -20.3267 2.00000 37 -20.2430 2.00000 38 -20.2430 2.00000 39 -20.0475 2.00000 40 -20.0475 2.00000 41 -14.6855 2.00000 42 -14.6855 2.00000 43 -14.2177 2.00000 44 -14.2177 2.00000 45 -13.6191 2.00000 46 -13.6191 2.00000 47 -13.4246 2.00000 48 -13.4246 2.00000 49 -12.9173 2.00000 50 -12.9173 2.00000 51 -12.8328 2.00000 52 -12.8328 2.00000 53 -12.6308 2.00000 54 -12.6308 2.00000 55 -11.9057 2.00000 56 -11.9057 2.00000 57 -11.6221 2.00000 58 -11.6221 2.00000 59 -11.4734 2.00000 60 -11.4734 2.00000 61 -11.2895 2.00000 62 -11.2895 2.00000 63 -10.8822 2.00000 64 -10.8822 2.00000 65 -10.7560 2.00000 66 -10.7560 2.00000 67 -10.7288 2.00000 68 -10.7288 2.00000 69 -10.5788 2.00000 70 -10.5788 2.00000 71 -10.2786 2.00000 72 -10.2786 2.00000 73 -10.0903 2.00000 74 -10.0903 2.00000 75 -10.0098 2.00000 76 -10.0098 2.00000 77 -9.8356 2.00000 78 -9.8356 2.00000 79 -9.7160 2.00000 80 -9.7160 2.00000 81 -9.6863 2.00000 82 -9.6863 2.00000 83 -9.5636 2.00000 84 -9.5636 2.00000 85 -8.9812 2.00000 86 -8.9812 2.00000 87 -8.6959 2.00000 88 -8.6959 2.00000 89 -8.5095 2.00000 90 -8.5095 2.00000 91 -8.4430 2.00000 92 -8.4430 2.00000 93 -8.3298 2.00000 94 -8.3298 2.00000 95 -8.1419 2.00000 96 -8.1419 2.00000 97 -8.0644 2.00000 98 -8.0644 2.00000 99 -8.0158 2.00000 100 -8.0158 2.00000 101 -7.9334 2.00000 102 -7.9334 2.00000 103 -7.8428 2.00000 104 -7.8428 2.00000 105 -7.7503 2.00000 106 -7.7503 2.00000 107 -7.7204 2.00000 108 -7.7204 2.00000 109 -7.5442 2.00000 110 -7.5442 2.00000 111 -7.4855 2.00000 112 -7.4855 2.00000 113 -7.4170 2.00000 114 -7.4170 2.00000 115 -7.0678 2.00000 116 -7.0678 2.00000 117 -6.8636 2.00000 118 -6.8636 2.00000 119 -6.7014 2.00000 120 -6.7014 2.00000 121 -6.6618 2.00000 122 -6.6618 2.00000 123 -6.4225 2.00000 124 -6.4225 2.00000 125 -6.2960 2.00000 126 -6.2960 2.00000 127 -6.1957 2.00000 128 -6.1957 2.00000 129 -6.1378 2.00000 130 -6.1378 2.00000 131 -5.9993 2.00000 132 -5.9993 2.00000 133 -5.2990 2.00000 134 -5.2990 2.00000 135 -5.2262 2.00000 136 -5.2262 2.00000 137 -4.9962 2.00000 138 -4.9962 2.00000 139 -4.7720 2.00000 140 -4.7720 2.00000 141 -4.4572 2.00000 142 -4.4572 2.00000 143 -4.3055 2.00000 144 -4.3055 2.00000 145 -4.2371 2.00000 146 -4.2371 2.00000 147 -3.9156 2.00000 148 -3.9156 2.00000 149 -3.7525 2.00000 150 -3.7525 2.00000 151 -3.6973 2.00000 152 -3.6973 2.00000 153 -3.4850 2.00000 154 -3.4850 2.00000 155 -2.3927 2.00000 156 -2.3927 2.00000 157 -2.1801 2.00000 158 -2.1801 2.00000 159 -1.9212 2.00000 160 -1.9212 2.00000 161 -1.1136 0.00000 162 -1.1136 0.00000 163 0.3983 0.00000 164 0.3983 0.00000 165 1.2202 0.00000 166 1.2202 0.00000 167 1.5676 0.00000 168 1.5676 0.00000 169 1.8703 0.00000 170 1.8703 0.00000 171 2.1328 0.00000 172 2.1328 0.00000 173 2.4524 0.00000 174 2.4524 0.00000 175 2.6407 0.00000 176 2.6407 0.00000 177 2.9018 0.00000 178 2.9018 0.00000 179 3.0271 0.00000 180 3.0271 0.00000 181 3.1147 0.00000 182 3.1147 0.00000 183 3.2396 0.00000 184 3.2396 0.00000 185 3.3815 0.00000 186 3.3815 0.00000 187 3.5877 0.00000 188 3.5877 0.00000 189 3.7436 0.00000 190 3.7436 0.00000 191 3.9459 0.00000 192 3.9459 0.00000 193 4.2849 0.00000 194 4.2849 0.00000 195 4.4125 0.00000 196 4.4125 0.00000 197 4.5024 0.00000 198 4.5024 0.00000 199 4.6054 0.00000 200 4.6054 0.00000 201 4.7564 0.00000 202 4.7564 0.00000 203 4.9598 0.00000 204 4.9598 0.00000 205 4.9975 0.00000 206 4.9975 0.00000 207 5.1770 0.00000 208 5.1770 0.00000 209 5.1808 0.00000 210 5.1808 0.00000 211 5.4172 0.00000 212 5.4172 0.00000 213 5.5397 0.00000 214 5.5397 0.00000 215 5.6030 0.00000 216 5.6030 0.00000 217 5.6790 0.00000 218 5.6790 0.00000 219 5.8080 0.00000 220 5.8080 0.00000 221 5.9044 0.00000 222 5.9044 0.00000 223 5.9302 0.00000 224 5.9302 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5032 2.00000 2 -28.5029 2.00000 3 -26.3625 2.00000 4 -26.3600 2.00000 5 -25.6681 2.00000 6 -25.6521 2.00000 7 -25.5632 2.00000 8 -25.5514 2.00000 9 -25.2159 2.00000 10 -25.2008 2.00000 11 -25.0999 2.00000 12 -25.0945 2.00000 13 -24.6714 2.00000 14 -24.6706 2.00000 15 -24.4176 2.00000 16 -24.4089 2.00000 17 -24.4076 2.00000 18 -24.4037 2.00000 19 -24.1870 2.00000 20 -24.1867 2.00000 21 -24.0690 2.00000 22 -24.0646 2.00000 23 -23.2916 2.00000 24 -23.2771 2.00000 25 -23.1100 2.00000 26 -23.1073 2.00000 27 -22.1597 2.00000 28 -22.1549 2.00000 29 -21.8415 2.00000 30 -21.8319 2.00000 31 -21.5342 2.00000 32 -21.5034 2.00000 33 -21.2758 2.00000 34 -21.2229 2.00000 35 -20.3348 2.00000 36 -20.3122 2.00000 37 -20.2652 2.00000 38 -20.2564 2.00000 39 -20.0640 2.00000 40 -20.0146 2.00000 41 -14.7647 2.00000 42 -14.7124 2.00000 43 -14.2271 2.00000 44 -14.2086 2.00000 45 -13.7295 2.00000 46 -13.7209 2.00000 47 -13.4185 2.00000 48 -13.3448 2.00000 49 -13.0871 2.00000 50 -13.0431 2.00000 51 -12.8164 2.00000 52 -12.7470 2.00000 53 -12.5637 2.00000 54 -12.5572 2.00000 55 -11.8502 2.00000 56 -11.7646 2.00000 57 -11.6659 2.00000 58 -11.6406 2.00000 59 -11.4301 2.00000 60 -11.3230 2.00000 61 -11.2882 2.00000 62 -11.1273 2.00000 63 -10.9570 2.00000 64 -10.8584 2.00000 65 -10.7846 2.00000 66 -10.7779 2.00000 67 -10.7218 2.00000 68 -10.6462 2.00000 69 -10.6036 2.00000 70 -10.4541 2.00000 71 -10.2319 2.00000 72 -10.2259 2.00000 73 -10.0807 2.00000 74 -10.0803 2.00000 75 -10.0267 2.00000 76 -9.9734 2.00000 77 -9.9662 2.00000 78 -9.9333 2.00000 79 -9.7155 2.00000 80 -9.6792 2.00000 81 -9.6683 2.00000 82 -9.6564 2.00000 83 -9.5439 2.00000 84 -9.5256 2.00000 85 -9.0610 2.00000 86 -9.0036 2.00000 87 -8.7483 2.00000 88 -8.7344 2.00000 89 -8.6098 2.00000 90 -8.5505 2.00000 91 -8.3986 2.00000 92 -8.3770 2.00000 93 -8.2905 2.00000 94 -8.2726 2.00000 95 -8.1597 2.00000 96 -8.1524 2.00000 97 -8.1052 2.00000 98 -8.0865 2.00000 99 -8.0287 2.00000 100 -8.0180 2.00000 101 -7.9705 2.00000 102 -7.9628 2.00000 103 -7.8825 2.00000 104 -7.8379 2.00000 105 -7.7696 2.00000 106 -7.7504 2.00000 107 -7.6615 2.00000 108 -7.6536 2.00000 109 -7.5642 2.00000 110 -7.5590 2.00000 111 -7.5289 2.00000 112 -7.4573 2.00000 113 -7.4293 2.00000 114 -7.3743 2.00000 115 -7.1565 2.00000 116 -7.0223 2.00000 117 -6.9581 2.00000 118 -6.7507 2.00000 119 -6.7234 2.00000 120 -6.7071 2.00000 121 -6.6512 2.00000 122 -6.6436 2.00000 123 -6.4434 2.00000 124 -6.3725 2.00000 125 -6.3433 2.00000 126 -6.2629 2.00000 127 -6.2483 2.00000 128 -6.2110 2.00000 129 -6.1692 2.00000 130 -6.1545 2.00000 131 -6.0704 2.00000 132 -6.0570 2.00000 133 -5.3838 2.00000 134 -5.2998 2.00000 135 -5.2711 2.00000 136 -5.1680 2.00000 137 -5.0009 2.00000 138 -4.9220 2.00000 139 -4.8085 2.00000 140 -4.8054 2.00000 141 -4.5099 2.00000 142 -4.3978 2.00000 143 -4.3620 2.00000 144 -4.3122 2.00000 145 -4.2326 2.00000 146 -4.2104 2.00000 147 -3.9255 2.00000 148 -3.9120 2.00000 149 -3.8098 2.00000 150 -3.7177 2.00000 151 -3.6909 2.00000 152 -3.6897 2.00000 153 -3.4958 2.00000 154 -3.4458 2.00000 155 -2.4101 2.00000 156 -2.3757 2.00000 157 -2.2125 2.00000 158 -2.1359 2.00000 159 -1.9297 2.00000 160 -1.9117 2.00000 161 -0.9222 0.00000 162 -0.7671 0.00000 163 0.1871 0.00000 164 0.3014 0.00000 165 0.9032 0.00000 166 1.0675 0.00000 167 1.5454 0.00000 168 1.6715 0.00000 169 2.0520 0.00000 170 2.0819 0.00000 171 2.0949 0.00000 172 2.2741 0.00000 173 2.4828 0.00000 174 2.5320 0.00000 175 2.6301 0.00000 176 2.6791 0.00000 177 2.8429 0.00000 178 2.8947 0.00000 179 2.9889 0.00000 180 3.1162 0.00000 181 3.1552 0.00000 182 3.1586 0.00000 183 3.2427 0.00000 184 3.2584 0.00000 185 3.3405 0.00000 186 3.4077 0.00000 187 3.6035 0.00000 188 3.6320 0.00000 189 3.6955 0.00000 190 3.7165 0.00000 191 3.8716 0.00000 192 3.9060 0.00000 193 4.1707 0.00000 194 4.1754 0.00000 195 4.3305 0.00000 196 4.3874 0.00000 197 4.4660 0.00000 198 4.4844 0.00000 199 4.6576 0.00000 200 4.6899 0.00000 201 4.8065 0.00000 202 4.8428 0.00000 203 4.8647 0.00000 204 4.9820 0.00000 205 5.0074 0.00000 206 5.0121 0.00000 207 5.0529 0.00000 208 5.2008 0.00000 209 5.2571 0.00000 210 5.3632 0.00000 211 5.4053 0.00000 212 5.4919 0.00000 213 5.5927 0.00000 214 5.5999 0.00000 215 5.6601 0.00000 216 5.6606 0.00000 217 5.6781 0.00000 218 5.7233 0.00000 219 5.7831 0.00000 220 5.8255 0.00000 221 5.8702 0.00000 222 5.8805 0.00000 223 5.9272 0.00000 224 6.0208 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.912 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289208 Edisp (eV): -5.30962 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78646.45870 79025.75454-85553.69094 -393.24782 383.00487 322.56132 Hartree 83421.62949 83751.28724-77794.11099 -202.05648 191.95421 186.87588 E(xc) -1470.70318 -1470.15082 -1473.86176 -0.92323 0.98814 0.89243 Local ************************158981.84637 559.79856 -538.85912 -482.19411 n-local -843.03492 -835.65369 -856.85820 -3.06662 0.76408 0.99476 augment 207.07676 208.92688 220.02163 2.27646 -2.31997 -1.67111 Kinetic 6067.34390 6080.70256 6266.38878 37.80221 -34.93730 -28.59233 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68612 -6.43806 -5.83919 0.06625 -0.13640 0.00198 ------------------------------------------------------------------------------------- Total 3.58377 1.17546 -3.36566 0.64933 0.45852 -1.13119 in kB 3.09352 1.01466 -2.90525 0.56051 0.39579 -0.97645 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.340E+01 0.163E+01 0.145E+03 -.286E+01 -.110E+01 -.146E+03 -.537E+00 -.549E+00 0.151E+01 -.726E-04 -.339E-04 0.266E-03 0.340E+01 0.163E+01 0.145E+03 -.286E+01 -.110E+01 -.146E+03 -.537E+00 -.549E+00 0.151E+01 -.726E-04 -.339E-04 0.266E-03 0.692E-02 0.399E+00 -.279E+03 -.240E+00 -.101E+01 0.278E+03 0.244E+00 0.638E+00 0.111E+01 0.173E-03 -.111E-03 -.937E-04 0.692E-02 0.399E+00 -.279E+03 -.240E+00 -.101E+01 0.278E+03 0.244E+00 0.638E+00 0.111E+01 0.173E-03 -.111E-03 -.937E-04 -.103E+02 -.701E+01 -.288E+03 0.892E+01 0.849E+01 0.282E+03 0.137E+01 -.148E+01 0.591E+01 0.660E-03 0.374E-03 0.995E-04 0.533E+01 0.334E+01 0.991E+03 -.652E+01 -.614E+01 -.998E+03 0.114E+01 0.290E+01 0.614E+01 0.103E-02 -.320E-02 -.230E-02 -.103E+02 -.701E+01 -.288E+03 0.892E+01 0.849E+01 0.282E+03 0.137E+01 -.148E+01 0.591E+01 0.660E-03 0.374E-03 0.995E-04 0.533E+01 0.334E+01 0.991E+03 -.652E+01 -.614E+01 -.998E+03 0.114E+01 0.290E+01 0.614E+01 0.103E-02 -.320E-02 -.230E-02 -.188E+03 0.109E+03 -.176E+03 0.224E+03 -.131E+03 0.166E+03 -.356E+02 0.221E+02 0.100E+02 -.579E-03 0.211E-02 0.115E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.253E+02 0.187E+02 -.522E-03 -.133E-02 -.320E-02 -.188E+03 0.109E+03 -.176E+03 0.224E+03 -.131E+03 0.166E+03 -.356E+02 0.221E+02 0.100E+02 -.579E-03 0.211E-02 0.115E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.253E+02 0.187E+02 -.522E-03 -.133E-02 -.320E-02 -.157E+02 -.891E+02 -.857E+03 0.175E+02 0.100E+03 0.887E+03 -.186E+01 -.109E+02 -.304E+02 0.126E-02 0.260E-03 -.105E-02 -.158E+02 0.234E+03 0.125E+04 0.191E+02 -.277E+03 -.128E+04 -.322E+01 0.422E+02 0.330E+02 -.689E-03 0.815E-02 0.506E-02 -.157E+02 -.891E+02 -.857E+03 0.175E+02 0.100E+03 0.887E+03 -.186E+01 -.109E+02 -.304E+02 0.126E-02 0.260E-03 -.105E-02 -.158E+02 0.234E+03 0.125E+04 0.191E+02 -.277E+03 -.128E+04 -.322E+01 0.422E+02 0.330E+02 -.689E-03 0.815E-02 0.506E-02 0.820E+01 -.201E+03 0.363E+02 -.108E+02 0.242E+03 -.672E+02 0.263E+01 -.408E+02 0.309E+02 0.142E-02 0.265E-03 -.246E-03 0.602E+02 0.982E+02 0.479E+03 -.651E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.295E+02 0.166E-02 -.977E-03 -.458E-02 0.820E+01 -.201E+03 0.363E+02 -.108E+02 0.242E+03 -.672E+02 0.263E+01 -.408E+02 0.309E+02 0.142E-02 0.265E-03 -.246E-03 0.602E+02 0.982E+02 0.479E+03 -.651E+02 -.111E+03 -.449E+03 0.483E+01 0.131E+02 -.295E+02 0.166E-02 -.977E-03 -.458E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.266E+02 0.783E+01 -.310E-02 -.220E-02 -.754E-03 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 0.144E-02 -.353E-02 -.164E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.266E+02 0.783E+01 -.310E-02 -.220E-02 -.754E-03 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.714E+01 0.144E-02 -.353E-02 -.164E-02 -.479E+01 -.156E+02 0.194E+03 -.109E+02 0.943E+01 -.228E+03 0.157E+02 0.616E+01 0.346E+02 0.460E-03 -.586E-03 0.241E-02 0.160E+02 0.291E+02 0.593E+03 -.682E+01 -.404E+02 -.567E+03 -.915E+01 0.113E+02 -.266E+02 0.129E-02 0.316E-02 0.383E-02 -.479E+01 -.156E+02 0.194E+03 -.109E+02 0.943E+01 -.228E+03 0.157E+02 0.616E+01 0.346E+02 0.460E-03 -.586E-03 0.241E-02 0.160E+02 0.291E+02 0.593E+03 -.682E+01 -.404E+02 -.567E+03 -.915E+01 0.113E+02 -.266E+02 0.129E-02 0.316E-02 0.383E-02 -.377E+02 0.402E+02 0.940E+02 0.738E+02 -.492E+02 -.751E+02 -.360E+02 0.900E+01 -.189E+02 -.910E-04 -.780E-02 -.256E-03 0.442E+02 -.552E+02 0.730E+03 -.668E+02 0.622E+02 -.718E+03 0.226E+02 -.702E+01 -.119E+02 0.229E-02 -.177E-02 -.731E-03 -.377E+02 0.402E+02 0.940E+02 0.738E+02 -.492E+02 -.751E+02 -.360E+02 0.900E+01 -.189E+02 -.910E-04 -.780E-02 -.256E-03 0.442E+02 -.552E+02 0.730E+03 -.668E+02 0.622E+02 -.718E+03 0.226E+02 -.702E+01 -.119E+02 0.229E-02 -.177E-02 -.731E-03 0.549E+02 -.289E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.862E+01 -.317E+02 -.377E-02 -.122E-02 0.234E-03 -.577E+02 -.884E+01 0.523E+03 0.443E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.145E-02 -.156E-02 0.130E-02 0.549E+02 -.289E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.862E+01 -.317E+02 -.377E-02 -.122E-02 0.234E-03 -.577E+02 -.884E+01 0.523E+03 0.443E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.145E-02 -.156E-02 0.130E-02 0.480E+01 -.843E+01 -.754E+03 -.226E+02 0.950E+01 0.782E+03 0.178E+02 -.998E+00 -.280E+02 -.253E-03 -.263E-02 0.931E-03 0.308E+02 0.831E+01 -.108E+04 -.521E+02 0.792E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 -.180E-03 0.179E-02 0.839E-03 0.480E+01 -.843E+01 -.754E+03 -.226E+02 0.950E+01 0.782E+03 0.178E+02 -.998E+00 -.280E+02 -.253E-03 -.263E-02 0.931E-03 0.308E+02 0.831E+01 -.108E+04 -.521E+02 0.792E+01 0.111E+04 0.212E+02 -.163E+02 -.276E+02 -.180E-03 0.179E-02 0.839E-03 0.170E+01 0.128E+01 -.787E+03 0.149E+02 0.113E+01 0.814E+03 -.166E+02 -.237E+01 -.266E+02 -.471E-02 -.217E-02 -.191E-02 -.319E+02 0.981E+01 -.108E+04 0.538E+02 0.779E+01 0.110E+04 -.219E+02 -.176E+02 -.270E+02 -.110E-02 -.166E-02 -.274E-03 0.170E+01 0.128E+01 -.787E+03 0.149E+02 0.113E+01 0.814E+03 -.166E+02 -.237E+01 -.266E+02 -.471E-02 -.217E-02 -.191E-02 -.319E+02 0.981E+01 -.108E+04 0.538E+02 0.779E+01 0.110E+04 -.219E+02 -.176E+02 -.270E+02 -.110E-02 -.166E-02 -.274E-03 -.295E+02 -.344E+02 -.110E+04 0.544E+02 0.403E+02 0.106E+04 -.249E+02 -.590E+01 0.336E+02 -.248E-02 0.182E-02 0.193E-02 0.588E+01 -.898E+01 -.396E+03 -.471E+01 0.238E+02 0.421E+03 -.118E+01 -.148E+02 -.248E+02 0.447E-03 0.193E-02 -.178E-02 -.295E+02 -.344E+02 -.110E+04 0.544E+02 0.403E+02 0.106E+04 -.249E+02 -.590E+01 0.336E+02 -.248E-02 0.182E-02 0.193E-02 0.588E+01 -.898E+01 -.396E+03 -.471E+01 0.238E+02 0.421E+03 -.118E+01 -.148E+02 -.248E+02 0.447E-03 0.193E-02 -.178E-02 0.884E+01 -.535E+02 -.245E+02 -.104E+02 0.599E+02 0.296E+02 0.163E+01 -.643E+01 -.508E+01 0.463E-04 0.356E-04 0.154E-03 0.138E+01 0.119E+02 0.173E+03 0.332E+00 -.147E+02 -.178E+03 -.172E+01 0.287E+01 0.448E+01 0.498E-04 -.660E-05 -.174E-03 0.884E+01 -.535E+02 -.245E+02 -.104E+02 0.599E+02 0.296E+02 0.163E+01 -.643E+01 -.508E+01 0.463E-04 0.356E-04 0.154E-03 0.138E+01 0.119E+02 0.173E+03 0.332E+00 -.147E+02 -.178E+03 -.172E+01 0.287E+01 0.448E+01 0.498E-04 -.660E-05 -.174E-03 -.497E+02 0.316E+02 -.404E+01 0.559E+02 -.361E+02 0.726E+01 -.617E+01 0.446E+01 -.321E+01 0.205E-04 -.538E-04 0.185E-03 0.410E+02 -.235E+02 0.135E+03 -.465E+02 0.286E+02 -.137E+03 0.541E+01 -.504E+01 0.222E+01 -.431E-04 0.222E-03 -.411E-04 -.497E+02 0.316E+02 -.404E+01 0.559E+02 -.361E+02 0.726E+01 -.617E+01 0.446E+01 -.321E+01 0.205E-04 -.538E-04 0.185E-03 0.410E+02 -.235E+02 0.135E+03 -.465E+02 0.286E+02 -.137E+03 0.541E+01 -.504E+01 0.222E+01 -.431E-04 0.222E-03 -.411E-04 0.567E+02 0.515E+02 0.534E+02 -.629E+02 -.566E+02 -.559E+02 0.616E+01 0.509E+01 0.250E+01 0.350E-03 0.211E-04 0.292E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.114E+03 -.606E+01 -.386E+01 -.245E+00 0.157E-03 -.362E-04 -.962E-04 0.567E+02 0.515E+02 0.534E+02 -.629E+02 -.566E+02 -.559E+02 0.616E+01 0.509E+01 0.250E+01 0.350E-03 0.211E-04 0.292E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.114E+03 -.606E+01 -.386E+01 -.245E+00 0.157E-03 -.362E-04 -.962E-04 0.246E+02 -.577E+02 0.243E+02 -.275E+02 0.650E+02 -.250E+02 0.286E+01 -.727E+01 0.786E+00 -.177E-03 0.426E-04 0.522E-04 -.867E+01 0.220E+02 0.190E+03 0.925E+01 -.275E+02 -.195E+03 -.572E+00 0.546E+01 0.477E+01 0.134E-03 -.395E-04 -.157E-03 0.246E+02 -.577E+02 0.243E+02 -.275E+02 0.650E+02 -.250E+02 0.286E+01 -.727E+01 0.786E+00 -.177E-03 0.426E-04 0.522E-04 -.867E+01 0.220E+02 0.190E+03 0.925E+01 -.275E+02 -.195E+03 -.572E+00 0.546E+01 0.477E+01 0.134E-03 -.395E-04 -.157E-03 -.673E+02 -.206E+02 0.761E+02 0.744E+02 0.223E+02 -.793E+02 -.711E+01 -.163E+01 0.326E+01 0.798E-05 0.689E-04 0.968E-06 0.151E+01 -.260E+01 0.162E+03 -.494E+01 0.315E+01 -.167E+03 0.344E+01 -.552E+00 0.473E+01 -.613E-04 -.670E-04 0.142E-04 -.673E+02 -.206E+02 0.761E+02 0.744E+02 0.223E+02 -.793E+02 -.711E+01 -.163E+01 0.326E+01 0.798E-05 0.689E-04 0.968E-06 0.151E+01 -.260E+01 0.162E+03 -.494E+01 0.315E+01 -.167E+03 0.344E+01 -.552E+00 0.473E+01 -.613E-04 -.670E-04 0.142E-04 0.300E+02 0.266E+02 0.820E+02 -.322E+02 -.305E+02 -.858E+02 0.219E+01 0.385E+01 0.384E+01 -.668E-04 0.184E-03 0.280E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.159E+01 -.206E-03 -.164E-03 0.134E-03 0.300E+02 0.266E+02 0.820E+02 -.322E+02 -.305E+02 -.858E+02 0.219E+01 0.385E+01 0.384E+01 -.668E-04 0.184E-03 0.280E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.159E+01 -.206E-03 -.164E-03 0.134E-03 0.311E+01 -.220E+02 -.404E+02 -.428E+01 0.264E+02 0.347E+02 0.117E+01 -.435E+01 0.567E+01 0.795E-04 -.159E-03 0.973E-04 0.151E+02 0.626E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.260E+00 0.717E+01 0.245E+01 -.641E-04 0.204E-03 0.901E-04 0.311E+01 -.220E+02 -.404E+02 -.428E+01 0.264E+02 0.347E+02 0.117E+01 -.435E+01 0.567E+01 0.795E-04 -.159E-03 0.973E-04 0.151E+02 0.626E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.260E+00 0.717E+01 0.245E+01 -.641E-04 0.204E-03 0.901E-04 -.489E+02 0.129E+02 -.104E+03 0.551E+02 -.169E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.177E-03 0.983E-04 0.388E-04 -.524E+02 -.203E+02 -.149E+03 0.588E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.103E-03 0.418E-04 0.148E-03 -.489E+02 0.129E+02 -.104E+03 0.551E+02 -.169E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.177E-03 0.983E-04 0.388E-04 -.524E+02 -.203E+02 -.149E+03 0.588E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.103E-03 0.418E-04 0.148E-03 0.474E+02 0.153E+02 -.105E+03 -.534E+02 -.193E+02 0.103E+03 0.599E+01 0.395E+01 0.159E+01 -.176E-03 -.124E-03 -.106E-03 0.520E+02 -.174E+02 -.145E+03 -.585E+02 0.198E+02 0.142E+03 0.648E+01 -.236E+01 0.324E+01 -.128E-03 -.709E-04 -.236E-04 0.474E+02 0.153E+02 -.105E+03 -.534E+02 -.193E+02 0.103E+03 0.599E+01 0.395E+01 0.159E+01 -.176E-03 -.124E-03 -.106E-03 0.520E+02 -.174E+02 -.145E+03 -.585E+02 0.198E+02 0.142E+03 0.648E+01 -.236E+01 0.324E+01 -.128E-03 -.709E-04 -.236E-04 -.345E+01 -.138E+02 -.495E+02 0.456E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.515E+01 -.107E-03 0.195E-03 -.462E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.953E-01 0.750E+01 0.206E+01 -.396E-04 -.106E-03 0.321E-05 -.345E+01 -.138E+02 -.495E+02 0.456E+01 0.176E+02 0.443E+02 -.112E+01 -.380E+01 0.515E+01 -.107E-03 0.195E-03 -.462E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.953E-01 0.750E+01 0.206E+01 -.396E-04 -.106E-03 0.321E-05 0.620E+02 -.520E+02 -.211E+03 -.683E+02 0.571E+02 0.213E+03 0.628E+01 -.517E+01 -.227E+01 -.923E-05 -.530E-04 0.202E-03 0.382E+02 0.105E+02 -.418E+01 -.448E+02 -.121E+02 0.133E+00 0.664E+01 0.158E+01 0.401E+01 0.203E-03 0.530E-04 0.205E-04 0.620E+02 -.520E+02 -.211E+03 -.683E+02 0.571E+02 0.213E+03 0.628E+01 -.517E+01 -.227E+01 -.923E-05 -.530E-04 0.202E-03 0.382E+02 0.105E+02 -.418E+01 -.448E+02 -.121E+02 0.133E+00 0.664E+01 0.158E+01 0.401E+01 0.203E-03 0.530E-04 0.205E-04 -.142E+02 0.527E+02 -.245E+03 0.156E+02 -.584E+02 0.251E+03 -.144E+01 0.571E+01 -.606E+01 0.861E-05 -.681E-05 0.318E-03 -.333E+02 0.215E+02 -.595E+01 0.396E+02 -.242E+02 0.202E+01 -.635E+01 0.263E+01 0.389E+01 -.655E-04 0.473E-04 -.316E-04 -.142E+02 0.527E+02 -.245E+03 0.156E+02 -.584E+02 0.251E+03 -.144E+01 0.571E+01 -.606E+01 0.861E-05 -.681E-05 0.318E-03 -.333E+02 0.215E+02 -.595E+01 0.396E+02 -.242E+02 0.202E+01 -.635E+01 0.263E+01 0.389E+01 -.655E-04 0.473E-04 -.316E-04 ----------------------------------------------------------------------------------------------- -.472E+01 0.367E+02 0.151E+03 0.476E-12 0.195E-12 -.610E-11 0.473E+01 -.367E+02 -.151E+03 -.144E-01 -.212E-01 0.339E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24234 -0.11477 15.13169 -0.001026 0.011064 0.007318 3.36289 4.83552 15.13169 -0.001026 0.011064 0.007318 6.96021 9.13052 21.22783 0.011026 0.014005 0.001788 3.35498 4.18022 21.22783 0.011026 0.014005 0.001788 3.26269 8.20042 19.00673 -0.042822 -0.007750 -0.007959 3.80002 1.50666 12.62221 -0.044885 0.102720 0.048929 6.86793 3.25012 19.00673 -0.042822 -0.007750 -0.007959 0.19479 6.45696 12.62221 -0.044885 0.102720 0.048929 0.90039 2.46012 18.78204 -0.001791 0.006373 0.016164 6.30069 7.38668 12.30164 -0.004200 -0.009011 0.001586 4.50563 7.41042 18.78204 -0.001791 0.006373 0.016164 2.69545 2.43639 12.30164 -0.004200 -0.009011 0.001586 3.35197 8.75535 20.47505 0.012184 -0.013535 0.006824 3.89052 0.34864 11.76973 0.008363 -0.050153 -0.020600 6.95720 3.80505 20.47505 0.012184 -0.013535 0.006824 0.28529 5.29893 11.76973 0.008363 -0.050153 -0.020600 3.12088 9.34113 18.13036 0.015880 -0.012240 0.015953 3.55779 0.99278 14.09513 0.003625 -0.032175 -0.015284 6.72611 4.39083 18.13036 0.015880 -0.012240 0.015953 -0.04745 5.94307 14.09513 0.003625 -0.032175 -0.015284 2.09963 7.28214 18.96303 -0.000155 -0.006327 0.005462 5.09455 2.28387 12.69559 0.055544 -0.005164 -0.002193 5.70487 2.33184 18.96303 -0.000155 -0.006327 0.005462 1.48932 7.23416 12.69559 0.055544 -0.005164 -0.002193 1.10971 0.60258 16.57632 0.027634 -0.026536 -0.005014 5.41575 8.79191 14.20589 0.008304 -0.020948 -0.037891 4.71494 5.55287 16.57632 0.027634 -0.026536 -0.005014 1.81052 3.84162 14.20589 0.008304 -0.020948 -0.037891 1.84563 5.19964 16.62933 0.019564 0.032201 0.003370 4.88057 4.59362 13.88921 0.026388 0.017382 0.009492 5.45087 0.24935 16.62933 0.019564 0.032201 0.003370 1.27534 9.54392 13.88921 0.026388 0.017382 0.009492 0.51507 7.71525 15.87402 0.016274 0.010496 0.013442 6.70627 1.89195 14.62159 0.013844 0.012406 0.011356 4.12031 2.76495 15.87402 0.016274 0.010496 0.013442 3.10104 6.84225 14.62159 0.013844 0.012406 0.011356 1.28270 0.57379 20.65094 -0.020112 0.053578 -0.002570 1.27245 7.88814 22.01096 -0.000996 -0.030313 -0.011870 4.88793 5.52409 20.65094 -0.020112 0.053578 -0.002570 4.87769 2.93785 22.01096 -0.000996 -0.030313 -0.011870 1.78975 5.50929 20.77974 0.010724 0.016140 0.008672 1.85549 2.90728 21.97987 -0.009987 0.005492 -0.003312 5.39499 0.55900 20.77974 0.010724 0.016140 0.008672 5.46072 7.85758 21.97987 -0.009987 0.005492 -0.003312 3.45348 5.10480 23.16208 -0.004702 0.007857 -0.005286 3.31765 3.36043 19.40729 -0.009940 0.013618 0.011171 7.05872 0.15451 23.16208 -0.004702 0.007857 -0.005286 6.92288 8.31072 19.40729 -0.009940 0.013618 0.011171 0.93280 1.34196 17.18396 -0.007842 0.012916 0.004904 5.74365 8.25599 13.36884 -0.003226 0.012892 0.023215 4.53804 6.29226 17.18396 -0.007842 0.012916 0.004904 2.13841 3.30569 13.36884 -0.003226 0.012892 0.023215 1.83686 0.08677 16.97562 -0.009768 0.014173 -0.012149 4.72635 9.44240 13.91060 0.005571 -0.002132 0.007497 5.44209 5.03707 16.97562 -0.009768 0.014173 -0.012149 1.12112 4.49211 13.91060 0.005571 -0.002132 0.007497 1.11747 4.62235 16.33551 -0.023073 -0.019808 -0.016039 5.73183 5.12196 13.91584 -0.001162 0.008051 0.011701 4.72270 9.57265 16.33551 -0.023073 -0.019808 -0.016039 2.12659 0.17167 13.91584 -0.001162 0.008051 0.011701 1.46852 6.10881 16.51989 0.003717 -0.026565 0.012468 4.97323 3.83490 13.24115 -0.004616 -0.020429 -0.019089 5.07375 1.15851 16.51989 0.003717 -0.026565 0.012468 1.36800 8.78520 13.24115 -0.004616 -0.020429 -0.019089 1.39208 7.91146 15.46755 0.005996 -0.016361 0.014708 6.09896 2.00095 13.78592 0.004424 -0.004269 -0.005795 4.99732 2.96116 15.46755 0.005996 -0.016361 0.014708 2.49372 6.95124 13.78592 0.004424 -0.004269 -0.005795 0.15535 7.03174 15.17400 -0.003391 -0.006920 -0.020487 0.32545 2.37848 14.41520 -0.011723 -0.012775 0.001805 3.76059 2.08145 15.17400 -0.003391 -0.006920 -0.020487 3.93069 7.32877 14.41520 -0.011723 -0.012775 0.001805 1.12802 1.17411 19.85901 -0.003878 -0.019798 -0.000371 1.24683 6.95046 21.67688 -0.002286 0.021156 0.001295 4.73326 6.12440 19.85901 -0.003878 -0.019798 -0.000371 4.85207 2.00017 21.67688 -0.002286 0.021156 0.001295 2.10841 0.05188 20.45307 0.007626 -0.005870 -0.004085 2.11530 8.20931 21.58546 -0.001312 -0.001984 -0.017330 5.71365 5.00217 20.45307 0.007626 -0.005870 -0.004085 5.72054 3.25902 21.58546 -0.001312 -0.001984 -0.017330 0.97829 4.97049 20.55319 -0.015226 -0.014659 -0.000437 1.01266 3.20676 21.54610 -0.014964 0.004617 0.004685 4.58353 0.02020 20.55319 -0.015226 -0.014659 -0.000437 4.61790 8.15706 21.54610 -0.014964 0.004617 0.004685 1.95837 6.11220 19.97081 0.000789 -0.008269 -0.000866 1.86383 1.95567 21.70417 -0.009971 0.001478 -0.006504 5.56360 1.16190 19.97081 0.000789 -0.008269 -0.000866 5.46907 6.90596 21.70417 -0.009971 0.001478 -0.006504 2.72402 5.68207 23.44511 0.000524 0.011256 -0.003708 2.49448 3.15540 18.90361 0.004962 -0.006980 -0.007391 6.32925 0.73178 23.44511 0.000524 0.011256 -0.003708 6.09972 8.10570 18.90361 0.004962 -0.006980 -0.007391 -0.01028 -0.49286 23.87410 -0.012931 -0.002015 -0.005732 0.50152 7.97755 18.91664 0.003023 -0.006884 -0.011845 3.59496 4.45743 23.87410 -0.012931 -0.002015 -0.005732 4.10675 3.02725 18.91664 0.003023 -0.006884 -0.011845 ----------------------------------------------------------------------------------- total drift: 0.001609 0.000713 -0.001837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7688627348 eV energy without entropy= -504.7688627200 energy(sigma->0) = -504.76886273 d Force = 0.7051442E-03[-0.908E-04, 0.150E-02] d Energy = 0.7065827E-03-0.144E-05 d Force =-0.3925896E+01[-0.393E+01,-0.392E+01] d Ewald =-0.3925896E+01-0.146E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6993119E-03 (-0.7120671E-02) number of electron 320.0000006 magnetization augmentation part 24.2950565 magnetization free energy = -0.499459941466E+03 energy without entropy= -0.499459941450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1037038E-03 (-0.1609413E-03) number of electron 320.0000006 magnetization augmentation part 24.2948852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 0.8656 free energy = -0.499460045170E+03 energy without entropy= -0.499460045153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1241278E-04 (-0.6164204E-05) number of electron 320.0000006 magnetization augmentation part 24.2951178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 0.9119 1.5263 free energy = -0.499460032757E+03 energy without entropy= -0.499460032741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3559053E-05 (-0.3026318E-05) number of electron 320.0000006 magnetization augmentation part 24.2951178 magnetization free energy = -0.499460029198E+03 energy without entropy= -0.499460029182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6207 2 -41.6207 3 -44.6078 4 -44.6078 5-100.0694 6 -96.0059 7-100.0694 8 -96.0059 9 -79.8409 10 -75.6629 11 -79.8409 12 -75.6629 13 -80.1708 14 -75.2822 15 -80.1708 16 -75.2822 17 -79.4013 18 -76.1488 19 -79.4013 20 -76.1488 21 -79.7481 22 -75.9123 23 -79.7481 24 -75.9123 25 -78.5362 26 -77.0618 27 -78.5362 28 -77.0618 29 -78.3780 30 -76.6521 31 -78.3780 32 -76.6521 33 -77.5406 34 -77.2617 35 -77.5406 36 -77.2617 37 -80.7457 38 -80.7682 39 -80.7457 40 -80.7682 41 -80.6929 42 -80.5686 43 -80.6929 44 -80.5686 45 -81.6628 46 -79.8863 47 -81.6628 48 -79.8863 49 -42.4713 50 -39.3427 51 -42.4713 52 -39.3427 53 -42.3199 54 -40.4841 55 -42.3199 56 -40.4841 57 -42.2794 58 -39.8270 59 -42.2794 60 -39.8270 61 -41.7962 62 -39.7567 63 -41.7962 64 -39.7567 65 -41.3605 66 -39.7103 67 -41.3605 68 -39.7103 69 -40.0232 70 -40.9757 71 -40.0232 72 -40.9757 73 -43.7707 74 -44.1875 75 -43.7707 76 -44.1875 77 -44.0940 78 -44.1803 79 -44.0940 80 -44.1803 81 -44.0136 82 -44.0904 83 -44.0136 84 -44.0904 85 -43.4228 86 -44.0591 87 -43.4228 88 -44.0591 89 -45.5270 90 -43.2704 91 -45.5270 92 -43.2704 93 -45.4829 94 -43.2343 95 -45.4829 96 -43.2343 E-fermi : -1.7146 XC(G=0): -4.2496 alpha+bet : -3.1374 Fermi energy: -1.7145784930 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5153 2.00000 2 -28.4974 2.00000 3 -26.3663 2.00000 4 -26.3571 2.00000 5 -25.7247 2.00000 6 -25.6314 2.00000 7 -25.5185 2.00000 8 -25.4423 2.00000 9 -25.4181 2.00000 10 -25.1889 2.00000 11 -25.0657 2.00000 12 -25.0213 2.00000 13 -24.6121 2.00000 14 -24.6038 2.00000 15 -24.4205 2.00000 16 -24.3984 2.00000 17 -24.3777 2.00000 18 -24.3582 2.00000 19 -24.3093 2.00000 20 -24.2989 2.00000 21 -24.1369 2.00000 22 -24.0321 2.00000 23 -23.2974 2.00000 24 -23.2735 2.00000 25 -23.1105 2.00000 26 -23.1089 2.00000 27 -22.1631 2.00000 28 -22.1631 2.00000 29 -21.8078 2.00000 30 -21.7989 2.00000 31 -21.5895 2.00000 32 -21.5064 2.00000 33 -21.3063 2.00000 34 -21.1945 2.00000 35 -20.3537 2.00000 36 -20.2972 2.00000 37 -20.2647 2.00000 38 -20.2319 2.00000 39 -20.0864 2.00000 40 -20.0083 2.00000 41 -14.8323 2.00000 42 -14.4350 2.00000 43 -14.2284 2.00000 44 -14.2056 2.00000 45 -13.8490 2.00000 46 -13.7271 2.00000 47 -13.4636 2.00000 48 -13.1386 2.00000 49 -12.9722 2.00000 50 -12.8559 2.00000 51 -12.8484 2.00000 52 -12.8003 2.00000 53 -12.6061 2.00000 54 -12.5765 2.00000 55 -12.0676 2.00000 56 -11.8409 2.00000 57 -11.7582 2.00000 58 -11.6139 2.00000 59 -11.5576 2.00000 60 -11.3418 2.00000 61 -11.3115 2.00000 62 -11.2146 2.00000 63 -10.9958 2.00000 64 -10.8095 2.00000 65 -10.7992 2.00000 66 -10.7290 2.00000 67 -10.6706 2.00000 68 -10.6697 2.00000 69 -10.5830 2.00000 70 -10.4624 2.00000 71 -10.4089 2.00000 72 -10.2190 2.00000 73 -10.1717 2.00000 74 -10.0532 2.00000 75 -10.0310 2.00000 76 -10.0175 2.00000 77 -9.9651 2.00000 78 -9.7565 2.00000 79 -9.7439 2.00000 80 -9.7390 2.00000 81 -9.7172 2.00000 82 -9.6072 2.00000 83 -9.5981 2.00000 84 -9.4739 2.00000 85 -9.1690 2.00000 86 -8.8719 2.00000 87 -8.7050 2.00000 88 -8.6918 2.00000 89 -8.5060 2.00000 90 -8.4871 2.00000 91 -8.4777 2.00000 92 -8.3554 2.00000 93 -8.3498 2.00000 94 -8.3203 2.00000 95 -8.1966 2.00000 96 -8.1367 2.00000 97 -8.0888 2.00000 98 -8.0522 2.00000 99 -7.9639 2.00000 100 -7.9610 2.00000 101 -7.9063 2.00000 102 -7.9007 2.00000 103 -7.8784 2.00000 104 -7.8315 2.00000 105 -7.8089 2.00000 106 -7.7871 2.00000 107 -7.7451 2.00000 108 -7.7296 2.00000 109 -7.7134 2.00000 110 -7.5298 2.00000 111 -7.4860 2.00000 112 -7.4508 2.00000 113 -7.4476 2.00000 114 -7.2963 2.00000 115 -7.1172 2.00000 116 -6.9265 2.00000 117 -6.7987 2.00000 118 -6.7624 2.00000 119 -6.7438 2.00000 120 -6.7057 2.00000 121 -6.6979 2.00000 122 -6.6704 2.00000 123 -6.4686 2.00000 124 -6.4647 2.00000 125 -6.3258 2.00000 126 -6.3108 2.00000 127 -6.2225 2.00000 128 -6.2183 2.00000 129 -6.1683 2.00000 130 -6.0314 2.00000 131 -6.0223 2.00000 132 -5.9650 2.00000 133 -5.3678 2.00000 134 -5.2911 2.00000 135 -5.2821 2.00000 136 -5.1830 2.00000 137 -5.0131 2.00000 138 -4.9504 2.00000 139 -4.8169 2.00000 140 -4.7369 2.00000 141 -4.4769 2.00000 142 -4.4643 2.00000 143 -4.4016 2.00000 144 -4.2627 2.00000 145 -4.2506 2.00000 146 -4.1267 2.00000 147 -3.9107 2.00000 148 -3.8835 2.00000 149 -3.7915 2.00000 150 -3.7757 2.00000 151 -3.6803 2.00000 152 -3.6580 2.00000 153 -3.5632 2.00000 154 -3.4207 2.00000 155 -2.4350 2.00000 156 -2.3734 2.00000 157 -2.2284 2.00000 158 -2.1245 2.00000 159 -1.9263 2.00000 160 -1.9007 2.00000 161 -1.5323 0.00000 162 -0.3280 0.00000 163 -0.0145 0.00000 164 0.3404 0.00000 165 1.0370 0.00000 166 1.2374 0.00000 167 1.4734 0.00000 168 1.8324 0.00000 169 1.9354 0.00000 170 1.9744 0.00000 171 1.9881 0.00000 172 2.2079 0.00000 173 2.4505 0.00000 174 2.5080 0.00000 175 2.6995 0.00000 176 2.7633 0.00000 177 2.8433 0.00000 178 2.9554 0.00000 179 2.9712 0.00000 180 2.9976 0.00000 181 3.0067 0.00000 182 3.1614 0.00000 183 3.1722 0.00000 184 3.2624 0.00000 185 3.3378 0.00000 186 3.5001 0.00000 187 3.5654 0.00000 188 3.7310 0.00000 189 3.7464 0.00000 190 3.7592 0.00000 191 3.8132 0.00000 192 3.9433 0.00000 193 4.1179 0.00000 194 4.1327 0.00000 195 4.1603 0.00000 196 4.2118 0.00000 197 4.2958 0.00000 198 4.4544 0.00000 199 4.4844 0.00000 200 4.6164 0.00000 201 4.7047 0.00000 202 4.8949 0.00000 203 4.9484 0.00000 204 5.0112 0.00000 205 5.1766 0.00000 206 5.2285 0.00000 207 5.2766 0.00000 208 5.2870 0.00000 209 5.3269 0.00000 210 5.3422 0.00000 211 5.4579 0.00000 212 5.4855 0.00000 213 5.5613 0.00000 214 5.5903 0.00000 215 5.6432 0.00000 216 5.6528 0.00000 217 5.7104 0.00000 218 5.7804 0.00000 219 5.8006 0.00000 220 5.8848 0.00000 221 5.8925 0.00000 222 5.9454 0.00000 223 5.9646 0.00000 224 6.0535 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5087 2.00000 2 -28.4997 2.00000 3 -26.3636 2.00000 4 -26.3590 2.00000 5 -25.7060 2.00000 6 -25.6609 2.00000 7 -25.4976 2.00000 8 -25.4608 2.00000 9 -25.3713 2.00000 10 -25.2573 2.00000 11 -25.0590 2.00000 12 -25.0381 2.00000 13 -24.6690 2.00000 14 -24.6558 2.00000 15 -24.4211 2.00000 16 -24.4140 2.00000 17 -24.4073 2.00000 18 -24.4029 2.00000 19 -24.2019 2.00000 20 -24.1681 2.00000 21 -24.1137 2.00000 22 -24.0345 2.00000 23 -23.2925 2.00000 24 -23.2804 2.00000 25 -23.1102 2.00000 26 -23.1094 2.00000 27 -22.1602 2.00000 28 -22.1599 2.00000 29 -21.8352 2.00000 30 -21.8336 2.00000 31 -21.5461 2.00000 32 -21.5036 2.00000 33 -21.2692 2.00000 34 -21.2168 2.00000 35 -20.3340 2.00000 36 -20.3008 2.00000 37 -20.2717 2.00000 38 -20.2599 2.00000 39 -20.0602 2.00000 40 -20.0215 2.00000 41 -14.8091 2.00000 42 -14.6333 2.00000 43 -14.2234 2.00000 44 -14.2114 2.00000 45 -13.8581 2.00000 46 -13.7798 2.00000 47 -13.3193 2.00000 48 -13.2767 2.00000 49 -13.0869 2.00000 50 -13.0144 2.00000 51 -12.7877 2.00000 52 -12.7573 2.00000 53 -12.5860 2.00000 54 -12.5152 2.00000 55 -11.9747 2.00000 56 -11.9156 2.00000 57 -11.5825 2.00000 58 -11.5085 2.00000 59 -11.4698 2.00000 60 -11.2813 2.00000 61 -11.2541 2.00000 62 -11.2125 2.00000 63 -10.9553 2.00000 64 -10.8365 2.00000 65 -10.8021 2.00000 66 -10.7511 2.00000 67 -10.7058 2.00000 68 -10.6307 2.00000 69 -10.5757 2.00000 70 -10.4850 2.00000 71 -10.2881 2.00000 72 -10.2143 2.00000 73 -10.1116 2.00000 74 -10.0701 2.00000 75 -10.0348 2.00000 76 -9.9835 2.00000 77 -9.9672 2.00000 78 -9.9536 2.00000 79 -9.7512 2.00000 80 -9.7359 2.00000 81 -9.6793 2.00000 82 -9.5770 2.00000 83 -9.5519 2.00000 84 -9.4503 2.00000 85 -9.1123 2.00000 86 -8.8711 2.00000 87 -8.7987 2.00000 88 -8.7072 2.00000 89 -8.5670 2.00000 90 -8.5416 2.00000 91 -8.3973 2.00000 92 -8.3676 2.00000 93 -8.3119 2.00000 94 -8.2772 2.00000 95 -8.1950 2.00000 96 -8.1122 2.00000 97 -8.0806 2.00000 98 -8.0636 2.00000 99 -8.0433 2.00000 100 -8.0295 2.00000 101 -8.0070 2.00000 102 -7.9692 2.00000 103 -7.9272 2.00000 104 -7.8254 2.00000 105 -7.8004 2.00000 106 -7.7483 2.00000 107 -7.7183 2.00000 108 -7.7037 2.00000 109 -7.6504 2.00000 110 -7.5109 2.00000 111 -7.4922 2.00000 112 -7.4773 2.00000 113 -7.4286 2.00000 114 -7.4247 2.00000 115 -7.0603 2.00000 116 -7.0207 2.00000 117 -6.8203 2.00000 118 -6.8028 2.00000 119 -6.7220 2.00000 120 -6.7034 2.00000 121 -6.6629 2.00000 122 -6.6152 2.00000 123 -6.4027 2.00000 124 -6.3883 2.00000 125 -6.3314 2.00000 126 -6.3231 2.00000 127 -6.2727 2.00000 128 -6.1932 2.00000 129 -6.1695 2.00000 130 -6.1510 2.00000 131 -6.0803 2.00000 132 -6.0581 2.00000 133 -5.3603 2.00000 134 -5.3225 2.00000 135 -5.2803 2.00000 136 -5.1951 2.00000 137 -4.9911 2.00000 138 -4.9531 2.00000 139 -4.8010 2.00000 140 -4.7672 2.00000 141 -4.4786 2.00000 142 -4.4699 2.00000 143 -4.3455 2.00000 144 -4.2938 2.00000 145 -4.2549 2.00000 146 -4.2035 2.00000 147 -3.9242 2.00000 148 -3.9170 2.00000 149 -3.7618 2.00000 150 -3.7505 2.00000 151 -3.6804 2.00000 152 -3.6801 2.00000 153 -3.5164 2.00000 154 -3.4459 2.00000 155 -2.4054 2.00000 156 -2.3764 2.00000 157 -2.1987 2.00000 158 -2.1473 2.00000 159 -1.9272 2.00000 160 -1.9152 2.00000 161 -1.1850 0.00000 162 -0.4700 0.00000 163 0.3279 0.00000 164 0.3911 0.00000 165 0.7565 0.00000 166 1.1315 0.00000 167 1.5222 0.00000 168 1.5890 0.00000 169 1.7632 0.00000 170 1.8527 0.00000 171 2.1799 0.00000 172 2.3423 0.00000 173 2.4508 0.00000 174 2.4817 0.00000 175 2.5966 0.00000 176 2.7202 0.00000 177 2.7600 0.00000 178 2.9220 0.00000 179 3.0589 0.00000 180 3.0903 0.00000 181 3.1501 0.00000 182 3.1587 0.00000 183 3.2805 0.00000 184 3.3661 0.00000 185 3.3765 0.00000 186 3.4799 0.00000 187 3.5234 0.00000 188 3.7077 0.00000 189 3.7507 0.00000 190 3.8339 0.00000 191 3.8877 0.00000 192 4.0494 0.00000 193 4.1644 0.00000 194 4.1946 0.00000 195 4.2523 0.00000 196 4.3720 0.00000 197 4.4718 0.00000 198 4.5196 0.00000 199 4.5921 0.00000 200 4.6416 0.00000 201 4.7835 0.00000 202 4.8005 0.00000 203 4.8766 0.00000 204 4.9682 0.00000 205 4.9920 0.00000 206 5.1084 0.00000 207 5.1314 0.00000 208 5.1897 0.00000 209 5.3007 0.00000 210 5.4130 0.00000 211 5.4183 0.00000 212 5.5077 0.00000 213 5.5095 0.00000 214 5.5345 0.00000 215 5.6294 0.00000 216 5.6296 0.00000 217 5.7461 0.00000 218 5.7830 0.00000 219 5.8063 0.00000 220 5.8401 0.00000 221 5.9171 0.00000 222 5.9238 0.00000 223 6.0067 0.00000 224 6.0171 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5064 2.00000 2 -28.5064 2.00000 3 -26.3617 2.00000 4 -26.3617 2.00000 5 -25.6727 2.00000 6 -25.6727 2.00000 7 -25.5380 2.00000 8 -25.5380 2.00000 9 -25.2196 2.00000 10 -25.2196 2.00000 11 -25.0805 2.00000 12 -25.0805 2.00000 13 -24.6063 2.00000 14 -24.6063 2.00000 15 -24.4095 2.00000 16 -24.4095 2.00000 17 -24.3675 2.00000 18 -24.3675 2.00000 19 -24.3053 2.00000 20 -24.3053 2.00000 21 -24.0797 2.00000 22 -24.0797 2.00000 23 -23.2858 2.00000 24 -23.2858 2.00000 25 -23.1098 2.00000 26 -23.1098 2.00000 27 -22.1631 2.00000 28 -22.1631 2.00000 29 -21.8048 2.00000 30 -21.8048 2.00000 31 -21.5454 2.00000 32 -21.5454 2.00000 33 -21.2549 2.00000 34 -21.2549 2.00000 35 -20.3212 2.00000 36 -20.3212 2.00000 37 -20.2479 2.00000 38 -20.2479 2.00000 39 -20.0484 2.00000 40 -20.0484 2.00000 41 -14.6858 2.00000 42 -14.6858 2.00000 43 -14.2178 2.00000 44 -14.2178 2.00000 45 -13.6190 2.00000 46 -13.6190 2.00000 47 -13.4249 2.00000 48 -13.4249 2.00000 49 -12.9175 2.00000 50 -12.9175 2.00000 51 -12.8321 2.00000 52 -12.8321 2.00000 53 -12.6313 2.00000 54 -12.6313 2.00000 55 -11.9059 2.00000 56 -11.9059 2.00000 57 -11.6229 2.00000 58 -11.6229 2.00000 59 -11.4741 2.00000 60 -11.4741 2.00000 61 -11.2895 2.00000 62 -11.2895 2.00000 63 -10.8831 2.00000 64 -10.8831 2.00000 65 -10.7573 2.00000 66 -10.7573 2.00000 67 -10.7295 2.00000 68 -10.7295 2.00000 69 -10.5785 2.00000 70 -10.5785 2.00000 71 -10.2778 2.00000 72 -10.2778 2.00000 73 -10.0907 2.00000 74 -10.0907 2.00000 75 -10.0104 2.00000 76 -10.0104 2.00000 77 -9.8354 2.00000 78 -9.8354 2.00000 79 -9.7171 2.00000 80 -9.7171 2.00000 81 -9.6864 2.00000 82 -9.6864 2.00000 83 -9.5643 2.00000 84 -9.5643 2.00000 85 -8.9826 2.00000 86 -8.9826 2.00000 87 -8.6963 2.00000 88 -8.6963 2.00000 89 -8.5101 2.00000 90 -8.5101 2.00000 91 -8.4433 2.00000 92 -8.4433 2.00000 93 -8.3299 2.00000 94 -8.3299 2.00000 95 -8.1421 2.00000 96 -8.1421 2.00000 97 -8.0652 2.00000 98 -8.0652 2.00000 99 -8.0160 2.00000 100 -8.0160 2.00000 101 -7.9342 2.00000 102 -7.9342 2.00000 103 -7.8435 2.00000 104 -7.8435 2.00000 105 -7.7507 2.00000 106 -7.7507 2.00000 107 -7.7207 2.00000 108 -7.7207 2.00000 109 -7.5448 2.00000 110 -7.5448 2.00000 111 -7.4854 2.00000 112 -7.4854 2.00000 113 -7.4182 2.00000 114 -7.4182 2.00000 115 -7.0695 2.00000 116 -7.0695 2.00000 117 -6.8639 2.00000 118 -6.8639 2.00000 119 -6.7017 2.00000 120 -6.7017 2.00000 121 -6.6600 2.00000 122 -6.6600 2.00000 123 -6.4232 2.00000 124 -6.4232 2.00000 125 -6.2959 2.00000 126 -6.2959 2.00000 127 -6.1967 2.00000 128 -6.1967 2.00000 129 -6.1375 2.00000 130 -6.1375 2.00000 131 -6.0004 2.00000 132 -6.0004 2.00000 133 -5.3005 2.00000 134 -5.3005 2.00000 135 -5.2275 2.00000 136 -5.2275 2.00000 137 -4.9976 2.00000 138 -4.9976 2.00000 139 -4.7725 2.00000 140 -4.7725 2.00000 141 -4.4577 2.00000 142 -4.4577 2.00000 143 -4.3068 2.00000 144 -4.3068 2.00000 145 -4.2377 2.00000 146 -4.2377 2.00000 147 -3.9146 2.00000 148 -3.9146 2.00000 149 -3.7526 2.00000 150 -3.7526 2.00000 151 -3.6980 2.00000 152 -3.6980 2.00000 153 -3.4843 2.00000 154 -3.4843 2.00000 155 -2.3957 2.00000 156 -2.3957 2.00000 157 -2.1759 2.00000 158 -2.1759 2.00000 159 -1.9196 2.00000 160 -1.9196 2.00000 161 -1.1133 0.00000 162 -1.1133 0.00000 163 0.3985 0.00000 164 0.3985 0.00000 165 1.2203 0.00000 166 1.2203 0.00000 167 1.5676 0.00000 168 1.5676 0.00000 169 1.8704 0.00000 170 1.8704 0.00000 171 2.1337 0.00000 172 2.1337 0.00000 173 2.4530 0.00000 174 2.4530 0.00000 175 2.6400 0.00000 176 2.6400 0.00000 177 2.9026 0.00000 178 2.9026 0.00000 179 3.0248 0.00000 180 3.0248 0.00000 181 3.1132 0.00000 182 3.1132 0.00000 183 3.2380 0.00000 184 3.2380 0.00000 185 3.3819 0.00000 186 3.3819 0.00000 187 3.5854 0.00000 188 3.5854 0.00000 189 3.7360 0.00000 190 3.7360 0.00000 191 3.9443 0.00000 192 3.9443 0.00000 193 4.2811 0.00000 194 4.2811 0.00000 195 4.4037 0.00000 196 4.4037 0.00000 197 4.4969 0.00000 198 4.4969 0.00000 199 4.6037 0.00000 200 4.6037 0.00000 201 4.7552 0.00000 202 4.7552 0.00000 203 4.9586 0.00000 204 4.9586 0.00000 205 4.9880 0.00000 206 4.9880 0.00000 207 5.1747 0.00000 208 5.1747 0.00000 209 5.1804 0.00000 210 5.1804 0.00000 211 5.4157 0.00000 212 5.4157 0.00000 213 5.5368 0.00000 214 5.5368 0.00000 215 5.6013 0.00000 216 5.6013 0.00000 217 5.6760 0.00000 218 5.6760 0.00000 219 5.8061 0.00000 220 5.8061 0.00000 221 5.9003 0.00000 222 5.9003 0.00000 223 5.9264 0.00000 224 5.9264 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5043 2.00000 2 -28.5040 2.00000 3 -26.3625 2.00000 4 -26.3600 2.00000 5 -25.6684 2.00000 6 -25.6519 2.00000 7 -25.5638 2.00000 8 -25.5515 2.00000 9 -25.2158 2.00000 10 -25.2009 2.00000 11 -25.0990 2.00000 12 -25.0944 2.00000 13 -24.6721 2.00000 14 -24.6706 2.00000 15 -24.4187 2.00000 16 -24.4094 2.00000 17 -24.4080 2.00000 18 -24.4048 2.00000 19 -24.1885 2.00000 20 -24.1871 2.00000 21 -24.0690 2.00000 22 -24.0656 2.00000 23 -23.2935 2.00000 24 -23.2790 2.00000 25 -23.1116 2.00000 26 -23.1089 2.00000 27 -22.1625 2.00000 28 -22.1577 2.00000 29 -21.8419 2.00000 30 -21.8325 2.00000 31 -21.5331 2.00000 32 -21.5018 2.00000 33 -21.2742 2.00000 34 -21.2208 2.00000 35 -20.3331 2.00000 36 -20.3065 2.00000 37 -20.2660 2.00000 38 -20.2613 2.00000 39 -20.0653 2.00000 40 -20.0159 2.00000 41 -14.7652 2.00000 42 -14.7123 2.00000 43 -14.2271 2.00000 44 -14.2087 2.00000 45 -13.7292 2.00000 46 -13.7209 2.00000 47 -13.4194 2.00000 48 -13.3441 2.00000 49 -13.0873 2.00000 50 -13.0431 2.00000 51 -12.8168 2.00000 52 -12.7475 2.00000 53 -12.5634 2.00000 54 -12.5572 2.00000 55 -11.8509 2.00000 56 -11.7651 2.00000 57 -11.6665 2.00000 58 -11.6407 2.00000 59 -11.4313 2.00000 60 -11.3228 2.00000 61 -11.2885 2.00000 62 -11.1275 2.00000 63 -10.9580 2.00000 64 -10.8591 2.00000 65 -10.7855 2.00000 66 -10.7789 2.00000 67 -10.7226 2.00000 68 -10.6476 2.00000 69 -10.6030 2.00000 70 -10.4538 2.00000 71 -10.2312 2.00000 72 -10.2256 2.00000 73 -10.0814 2.00000 74 -10.0808 2.00000 75 -10.0266 2.00000 76 -9.9740 2.00000 77 -9.9671 2.00000 78 -9.9335 2.00000 79 -9.7156 2.00000 80 -9.6806 2.00000 81 -9.6685 2.00000 82 -9.6562 2.00000 83 -9.5445 2.00000 84 -9.5264 2.00000 85 -9.0623 2.00000 86 -9.0053 2.00000 87 -8.7486 2.00000 88 -8.7346 2.00000 89 -8.6105 2.00000 90 -8.5514 2.00000 91 -8.3986 2.00000 92 -8.3772 2.00000 93 -8.2907 2.00000 94 -8.2730 2.00000 95 -8.1602 2.00000 96 -8.1529 2.00000 97 -8.1052 2.00000 98 -8.0869 2.00000 99 -8.0294 2.00000 100 -8.0190 2.00000 101 -7.9714 2.00000 102 -7.9628 2.00000 103 -7.8831 2.00000 104 -7.8381 2.00000 105 -7.7706 2.00000 106 -7.7507 2.00000 107 -7.6623 2.00000 108 -7.6535 2.00000 109 -7.5642 2.00000 110 -7.5590 2.00000 111 -7.5297 2.00000 112 -7.4576 2.00000 113 -7.4302 2.00000 114 -7.3753 2.00000 115 -7.1578 2.00000 116 -7.0234 2.00000 117 -6.9597 2.00000 118 -6.7507 2.00000 119 -6.7236 2.00000 120 -6.7070 2.00000 121 -6.6498 2.00000 122 -6.6423 2.00000 123 -6.4440 2.00000 124 -6.3729 2.00000 125 -6.3429 2.00000 126 -6.2633 2.00000 127 -6.2483 2.00000 128 -6.2115 2.00000 129 -6.1700 2.00000 130 -6.1543 2.00000 131 -6.0711 2.00000 132 -6.0582 2.00000 133 -5.3851 2.00000 134 -5.3015 2.00000 135 -5.2724 2.00000 136 -5.1693 2.00000 137 -5.0022 2.00000 138 -4.9235 2.00000 139 -4.8093 2.00000 140 -4.8064 2.00000 141 -4.5102 2.00000 142 -4.3986 2.00000 143 -4.3630 2.00000 144 -4.3131 2.00000 145 -4.2327 2.00000 146 -4.2114 2.00000 147 -3.9245 2.00000 148 -3.9109 2.00000 149 -3.8096 2.00000 150 -3.7185 2.00000 151 -3.6910 2.00000 152 -3.6907 2.00000 153 -3.4950 2.00000 154 -3.4450 2.00000 155 -2.4137 2.00000 156 -2.3777 2.00000 157 -2.2075 2.00000 158 -2.1328 2.00000 159 -1.9281 2.00000 160 -1.9101 2.00000 161 -0.9220 0.00000 162 -0.7668 0.00000 163 0.1876 0.00000 164 0.3018 0.00000 165 0.9033 0.00000 166 1.0680 0.00000 167 1.5461 0.00000 168 1.6720 0.00000 169 2.0511 0.00000 170 2.0822 0.00000 171 2.0953 0.00000 172 2.2750 0.00000 173 2.4842 0.00000 174 2.5325 0.00000 175 2.6293 0.00000 176 2.6782 0.00000 177 2.8422 0.00000 178 2.8942 0.00000 179 2.9887 0.00000 180 3.1158 0.00000 181 3.1540 0.00000 182 3.1588 0.00000 183 3.2408 0.00000 184 3.2593 0.00000 185 3.3396 0.00000 186 3.4069 0.00000 187 3.6017 0.00000 188 3.6298 0.00000 189 3.6914 0.00000 190 3.7153 0.00000 191 3.8669 0.00000 192 3.9000 0.00000 193 4.1679 0.00000 194 4.1693 0.00000 195 4.3253 0.00000 196 4.3849 0.00000 197 4.4601 0.00000 198 4.4813 0.00000 199 4.6510 0.00000 200 4.6878 0.00000 201 4.8008 0.00000 202 4.8280 0.00000 203 4.8590 0.00000 204 4.9739 0.00000 205 5.0066 0.00000 206 5.0096 0.00000 207 5.0511 0.00000 208 5.1930 0.00000 209 5.2561 0.00000 210 5.3524 0.00000 211 5.4040 0.00000 212 5.4878 0.00000 213 5.5824 0.00000 214 5.5935 0.00000 215 5.6505 0.00000 216 5.6567 0.00000 217 5.6727 0.00000 218 5.7223 0.00000 219 5.7786 0.00000 220 5.8235 0.00000 221 5.8673 0.00000 222 5.8775 0.00000 223 5.9219 0.00000 224 6.0172 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.912 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289196 Edisp (eV): -5.30948 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78648.46756 79027.13346-85555.45687 -392.60988 382.10277 323.14835 Hartree 83422.91234 83752.45118-77795.34347 -201.68548 191.55010 187.11072 E(xc) -1470.70292 -1470.15018 -1473.86057 -0.92168 0.98875 0.89303 Local ************************158984.81640 558.82758 -537.52298 -482.94533 n-local -842.99457 -835.67435 -856.86302 -3.05745 0.72354 1.00057 augment 207.07582 208.92370 220.02297 2.27201 -2.32675 -1.67438 Kinetic 6067.28940 6080.71452 6266.43374 37.71576 -34.95361 -28.65899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68612 -6.43778 -5.83966 0.06755 -0.13584 0.00138 ------------------------------------------------------------------------------------- Total 3.55202 1.18381 -3.35183 0.60841 0.42598 -1.12464 in kB 3.06611 1.02186 -2.89331 0.52518 0.36770 -0.97080 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 0.163E+01 0.145E+03 -.284E+01 -.109E+01 -.146E+03 -.536E+00 -.550E+00 0.150E+01 -.804E-04 0.171E-04 0.821E-03 0.338E+01 0.163E+01 0.145E+03 -.284E+01 -.109E+01 -.146E+03 -.536E+00 -.550E+00 0.150E+01 -.804E-04 0.171E-04 0.821E-03 0.108E-01 0.412E+00 -.279E+03 -.245E+00 -.103E+01 0.278E+03 0.242E+00 0.635E+00 0.112E+01 0.428E-03 -.987E-04 -.653E-03 0.108E-01 0.412E+00 -.279E+03 -.245E+00 -.103E+01 0.278E+03 0.242E+00 0.635E+00 0.112E+01 0.428E-03 -.987E-04 -.653E-03 -.100E+02 -.691E+01 -.288E+03 0.866E+01 0.840E+01 0.282E+03 0.136E+01 -.150E+01 0.592E+01 -.438E-02 -.973E-03 -.196E-02 0.524E+01 0.300E+01 0.991E+03 -.644E+01 -.585E+01 -.998E+03 0.117E+01 0.288E+01 0.612E+01 0.227E-03 0.739E-02 0.509E-02 -.100E+02 -.691E+01 -.288E+03 0.866E+01 0.840E+01 0.282E+03 0.136E+01 -.150E+01 0.592E+01 -.438E-02 -.973E-03 -.196E-02 0.524E+01 0.300E+01 0.991E+03 -.644E+01 -.585E+01 -.998E+03 0.117E+01 0.288E+01 0.612E+01 0.227E-03 0.739E-02 0.509E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.999E+01 -.193E-02 -.998E-04 -.311E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.253E+02 0.187E+02 -.171E-02 0.164E-02 0.203E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.999E+01 -.193E-02 -.998E-04 -.311E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.337E+02 -.253E+02 0.187E+02 -.171E-02 0.164E-02 0.203E-02 -.156E+02 -.891E+02 -.857E+03 0.175E+02 0.100E+03 0.887E+03 -.190E+01 -.109E+02 -.304E+02 -.835E-03 0.186E-03 -.223E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.277E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.276E-03 0.248E-02 0.446E-02 -.156E+02 -.891E+02 -.857E+03 0.175E+02 0.100E+03 0.887E+03 -.190E+01 -.109E+02 -.304E+02 -.835E-03 0.186E-03 -.223E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.277E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.276E-03 0.248E-02 0.446E-02 0.815E+01 -.202E+03 0.364E+02 -.107E+02 0.242E+03 -.673E+02 0.258E+01 -.408E+02 0.309E+02 -.213E-02 0.408E-03 -.156E-02 0.602E+02 0.982E+02 0.479E+03 -.650E+02 -.111E+03 -.449E+03 0.482E+01 0.131E+02 -.295E+02 -.140E-02 0.251E-02 0.528E-02 0.815E+01 -.202E+03 0.364E+02 -.107E+02 0.242E+03 -.673E+02 0.258E+01 -.408E+02 0.309E+02 -.213E-02 0.408E-03 -.156E-02 0.602E+02 0.982E+02 0.479E+03 -.650E+02 -.111E+03 -.449E+03 0.482E+01 0.131E+02 -.295E+02 -.140E-02 0.251E-02 0.528E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.137E-02 -.343E-03 -.306E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.717E+01 -.335E-03 0.287E-02 0.278E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.137E-02 -.343E-03 -.306E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.717E+01 -.335E-03 0.287E-02 0.278E-02 -.476E+01 -.157E+02 0.194E+03 -.109E+02 0.950E+01 -.228E+03 0.157E+02 0.616E+01 0.346E+02 -.136E-02 0.909E-03 -.976E-03 0.159E+02 0.292E+02 0.593E+03 -.682E+01 -.404E+02 -.567E+03 -.914E+01 0.113E+02 -.266E+02 -.122E-02 -.125E-02 0.281E-02 -.476E+01 -.157E+02 0.194E+03 -.109E+02 0.950E+01 -.228E+03 0.157E+02 0.616E+01 0.346E+02 -.136E-02 0.909E-03 -.976E-03 0.159E+02 0.292E+02 0.593E+03 -.682E+01 -.404E+02 -.567E+03 -.914E+01 0.113E+02 -.266E+02 -.122E-02 -.125E-02 0.281E-02 -.377E+02 0.402E+02 0.941E+02 0.737E+02 -.493E+02 -.751E+02 -.360E+02 0.904E+01 -.189E+02 -.786E-03 0.283E-02 0.654E-03 0.442E+02 -.552E+02 0.730E+03 -.668E+02 0.622E+02 -.718E+03 0.226E+02 -.702E+01 -.119E+02 -.255E-02 0.720E-05 0.286E-02 -.377E+02 0.402E+02 0.941E+02 0.737E+02 -.493E+02 -.751E+02 -.360E+02 0.904E+01 -.189E+02 -.786E-03 0.283E-02 0.654E-03 0.442E+02 -.552E+02 0.730E+03 -.668E+02 0.622E+02 -.718E+03 0.226E+02 -.702E+01 -.119E+02 -.255E-02 0.720E-05 0.286E-02 0.548E+02 -.288E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.864E+01 -.317E+02 0.883E-03 0.892E-03 0.211E-02 -.577E+02 -.884E+01 0.522E+03 0.443E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.834E-03 0.538E-03 0.129E-02 0.548E+02 -.288E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.864E+01 -.317E+02 0.883E-03 0.892E-03 0.211E-02 -.577E+02 -.884E+01 0.522E+03 0.443E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.834E-03 0.538E-03 0.129E-02 0.475E+01 -.840E+01 -.754E+03 -.225E+02 0.949E+01 0.782E+03 0.178E+02 -.103E+01 -.280E+02 0.115E-02 -.770E-03 -.178E-02 0.308E+02 0.826E+01 -.108E+04 -.520E+02 0.799E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.384E-03 0.422E-03 -.155E-02 0.475E+01 -.840E+01 -.754E+03 -.225E+02 0.949E+01 0.782E+03 0.178E+02 -.103E+01 -.280E+02 0.115E-02 -.770E-03 -.178E-02 0.308E+02 0.826E+01 -.108E+04 -.520E+02 0.799E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.384E-03 0.422E-03 -.155E-02 0.170E+01 0.124E+01 -.787E+03 0.149E+02 0.117E+01 0.814E+03 -.166E+02 -.238E+01 -.266E+02 0.230E-02 0.772E-03 -.264E-02 -.320E+02 0.983E+01 -.108E+04 0.539E+02 0.775E+01 0.110E+04 -.219E+02 -.176E+02 -.270E+02 0.467E-03 0.763E-03 -.643E-03 0.170E+01 0.124E+01 -.787E+03 0.149E+02 0.117E+01 0.814E+03 -.166E+02 -.238E+01 -.266E+02 0.230E-02 0.772E-03 -.264E-02 -.320E+02 0.983E+01 -.108E+04 0.539E+02 0.775E+01 0.110E+04 -.219E+02 -.176E+02 -.270E+02 0.467E-03 0.763E-03 -.643E-03 -.295E+02 -.343E+02 -.110E+04 0.543E+02 0.402E+02 0.106E+04 -.249E+02 -.586E+01 0.336E+02 0.134E-02 0.436E-04 -.547E-03 0.586E+01 -.897E+01 -.396E+03 -.469E+01 0.238E+02 0.421E+03 -.117E+01 -.149E+02 -.248E+02 0.233E-02 -.291E-02 -.175E-02 -.295E+02 -.343E+02 -.110E+04 0.543E+02 0.402E+02 0.106E+04 -.249E+02 -.586E+01 0.336E+02 0.134E-02 0.436E-04 -.547E-03 0.586E+01 -.897E+01 -.396E+03 -.469E+01 0.238E+02 0.421E+03 -.117E+01 -.149E+02 -.248E+02 0.233E-02 -.291E-02 -.175E-02 0.882E+01 -.535E+02 -.245E+02 -.104E+02 0.599E+02 0.295E+02 0.163E+01 -.643E+01 -.507E+01 -.194E-03 -.111E-03 -.384E-03 0.138E+01 0.119E+02 0.173E+03 0.325E+00 -.147E+02 -.178E+03 -.172E+01 0.286E+01 0.448E+01 0.246E-03 -.531E-03 0.222E-03 0.882E+01 -.535E+02 -.245E+02 -.104E+02 0.599E+02 0.295E+02 0.163E+01 -.643E+01 -.507E+01 -.194E-03 -.111E-03 -.384E-03 0.138E+01 0.119E+02 0.173E+03 0.325E+00 -.147E+02 -.178E+03 -.172E+01 0.286E+01 0.448E+01 0.246E-03 -.531E-03 0.222E-03 -.497E+02 0.316E+02 -.403E+01 0.559E+02 -.361E+02 0.725E+01 -.618E+01 0.447E+01 -.321E+01 -.275E-04 -.162E-03 -.757E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.540E+01 -.503E+01 0.222E+01 0.678E-04 -.176E-03 0.884E-03 -.497E+02 0.316E+02 -.403E+01 0.559E+02 -.361E+02 0.725E+01 -.618E+01 0.447E+01 -.321E+01 -.275E-04 -.162E-03 -.757E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.540E+01 -.503E+01 0.222E+01 0.678E-04 -.176E-03 0.884E-03 0.567E+02 0.514E+02 0.535E+02 -.629E+02 -.565E+02 -.560E+02 0.615E+01 0.508E+01 0.251E+01 0.210E-03 0.539E-03 0.224E-03 -.348E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.114E+03 -.605E+01 -.386E+01 -.247E+00 0.856E-04 0.447E-03 0.740E-03 0.567E+02 0.514E+02 0.535E+02 -.629E+02 -.565E+02 -.560E+02 0.615E+01 0.508E+01 0.251E+01 0.210E-03 0.539E-03 0.224E-03 -.348E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.114E+03 -.605E+01 -.386E+01 -.247E+00 0.856E-04 0.447E-03 0.740E-03 0.246E+02 -.578E+02 0.242E+02 -.275E+02 0.650E+02 -.250E+02 0.286E+01 -.728E+01 0.782E+00 0.688E-04 0.567E-04 0.195E-03 -.863E+01 0.220E+02 0.190E+03 0.921E+01 -.275E+02 -.195E+03 -.568E+00 0.546E+01 0.477E+01 -.405E-03 -.851E-03 0.839E-04 0.246E+02 -.578E+02 0.242E+02 -.275E+02 0.650E+02 -.250E+02 0.286E+01 -.728E+01 0.782E+00 0.688E-04 0.567E-04 0.195E-03 -.863E+01 0.220E+02 0.190E+03 0.921E+01 -.275E+02 -.195E+03 -.568E+00 0.546E+01 0.477E+01 -.405E-03 -.851E-03 0.839E-04 -.673E+02 -.206E+02 0.760E+02 0.744E+02 0.222E+02 -.793E+02 -.711E+01 -.163E+01 0.326E+01 -.217E-03 -.955E-04 0.477E-03 0.149E+01 -.258E+01 0.162E+03 -.490E+01 0.314E+01 -.167E+03 0.344E+01 -.551E+00 0.472E+01 -.122E-03 0.947E-04 0.370E-03 -.673E+02 -.206E+02 0.760E+02 0.744E+02 0.222E+02 -.793E+02 -.711E+01 -.163E+01 0.326E+01 -.217E-03 -.955E-04 0.477E-03 0.149E+01 -.258E+01 0.162E+03 -.490E+01 0.314E+01 -.167E+03 0.344E+01 -.551E+00 0.472E+01 -.122E-03 0.947E-04 0.370E-03 0.301E+02 0.267E+02 0.820E+02 -.323E+02 -.306E+02 -.859E+02 0.220E+01 0.386E+01 0.385E+01 0.682E-04 0.233E-03 0.427E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.191E-03 -.161E-03 0.381E-03 0.301E+02 0.267E+02 0.820E+02 -.323E+02 -.306E+02 -.859E+02 0.220E+01 0.386E+01 0.385E+01 0.682E-04 0.233E-03 0.427E-03 -.595E+02 -.337E+02 0.114E+03 0.663E+02 0.377E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.191E-03 -.161E-03 0.381E-03 0.311E+01 -.220E+02 -.404E+02 -.428E+01 0.263E+02 0.347E+02 0.117E+01 -.434E+01 0.567E+01 0.133E-03 -.503E-03 0.185E-04 0.151E+02 0.626E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.264E+00 0.717E+01 0.246E+01 0.657E-04 0.401E-03 -.184E-03 0.311E+01 -.220E+02 -.404E+02 -.428E+01 0.263E+02 0.347E+02 0.117E+01 -.434E+01 0.567E+01 0.133E-03 -.503E-03 0.185E-04 0.151E+02 0.626E+02 -.149E+03 -.153E+02 -.698E+02 0.147E+03 0.264E+00 0.717E+01 0.246E+01 0.657E-04 0.401E-03 -.184E-03 -.489E+02 0.130E+02 -.104E+03 0.551E+02 -.169E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.229E-03 0.103E-03 -.369E-03 -.524E+02 -.203E+02 -.149E+03 0.588E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.130E-03 -.747E-04 -.232E-03 -.489E+02 0.130E+02 -.104E+03 0.551E+02 -.169E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.229E-03 0.103E-03 -.369E-03 -.524E+02 -.203E+02 -.149E+03 0.588E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.130E-03 -.747E-04 -.232E-03 0.474E+02 0.153E+02 -.105E+03 -.534E+02 -.193E+02 0.103E+03 0.598E+01 0.395E+01 0.159E+01 -.397E-03 -.225E-03 -.463E-03 0.521E+02 -.175E+02 -.145E+03 -.586E+02 0.199E+02 0.142E+03 0.648E+01 -.237E+01 0.324E+01 -.258E-03 -.151E-04 -.237E-03 0.474E+02 0.153E+02 -.105E+03 -.534E+02 -.193E+02 0.103E+03 0.598E+01 0.395E+01 0.159E+01 -.397E-03 -.225E-03 -.463E-03 0.521E+02 -.175E+02 -.145E+03 -.586E+02 0.199E+02 0.142E+03 0.648E+01 -.237E+01 0.324E+01 -.258E-03 -.151E-04 -.237E-03 -.345E+01 -.138E+02 -.495E+02 0.456E+01 0.176E+02 0.444E+02 -.112E+01 -.379E+01 0.514E+01 0.253E-03 0.753E-03 -.112E-02 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.943E-01 0.750E+01 0.206E+01 0.555E-04 -.362E-03 -.250E-03 -.345E+01 -.138E+02 -.495E+02 0.456E+01 0.176E+02 0.444E+02 -.112E+01 -.379E+01 0.514E+01 0.253E-03 0.753E-03 -.112E-02 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.943E-01 0.750E+01 0.206E+01 0.555E-04 -.362E-03 -.250E-03 0.620E+02 -.520E+02 -.211E+03 -.682E+02 0.572E+02 0.213E+03 0.627E+01 -.518E+01 -.228E+01 -.445E-04 -.292E-04 0.590E-04 0.382E+02 0.105E+02 -.413E+01 -.449E+02 -.121E+02 0.769E-01 0.664E+01 0.158E+01 0.401E+01 0.565E-03 -.793E-04 -.291E-03 0.620E+02 -.520E+02 -.211E+03 -.682E+02 0.572E+02 0.213E+03 0.627E+01 -.518E+01 -.228E+01 -.445E-04 -.292E-04 0.590E-04 0.382E+02 0.105E+02 -.413E+01 -.449E+02 -.121E+02 0.769E-01 0.664E+01 0.158E+01 0.401E+01 0.565E-03 -.793E-04 -.291E-03 -.142E+02 0.527E+02 -.245E+03 0.156E+02 -.584E+02 0.251E+03 -.144E+01 0.572E+01 -.606E+01 0.280E-03 -.127E-03 0.113E-03 -.333E+02 0.215E+02 -.596E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 0.349E-03 -.264E-03 -.350E-03 -.142E+02 0.527E+02 -.245E+03 0.156E+02 -.584E+02 0.251E+03 -.144E+01 0.572E+01 -.606E+01 0.280E-03 -.127E-03 0.113E-03 -.333E+02 0.215E+02 -.596E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 0.349E-03 -.264E-03 -.350E-03 ----------------------------------------------------------------------------------------------- -.456E+01 0.365E+02 0.151E+03 -.853E-13 -.153E-12 -.636E-11 0.457E+01 -.365E+02 -.151E+03 -.229E-01 0.342E-01 0.160E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24178 -0.11487 15.13190 -0.000160 0.010344 0.004392 3.36346 4.83542 15.13190 -0.000160 0.010344 0.004392 6.95998 9.13080 21.22786 0.007803 0.012907 0.002796 3.35475 4.18051 21.22786 0.007803 0.012907 0.002796 3.26223 8.20028 19.00679 -0.023581 -0.010822 -0.004529 3.80012 1.50766 12.62258 -0.029421 0.040629 0.018541 6.86746 3.24998 19.00679 -0.023581 -0.010822 -0.004529 0.19489 6.45796 12.62258 -0.029421 0.040629 0.018541 0.90030 2.46041 18.78248 -0.003730 -0.001919 0.011896 6.30060 7.38670 12.30153 -0.006350 0.007955 0.005957 4.50554 7.41071 18.78248 -0.003730 -0.001919 0.011896 2.69536 2.43640 12.30153 -0.006350 0.007955 0.005957 3.35211 8.75518 20.47500 0.000437 -0.012181 0.009354 3.89050 0.34896 11.77009 0.007761 -0.026940 -0.011820 6.95734 3.80489 20.47500 0.000437 -0.012181 0.009354 0.28526 5.29925 11.77009 0.007761 -0.026940 -0.011820 3.12137 9.34094 18.13041 0.006217 -0.007986 0.011959 3.55806 0.99223 14.09463 0.002248 -0.017618 0.000602 6.72661 4.39065 18.13041 0.006217 -0.007986 0.011959 -0.04717 5.94252 14.09463 0.002248 -0.017618 0.000602 2.09933 7.28178 18.96295 0.000905 -0.000629 0.003724 5.09551 2.28354 12.69557 0.041254 0.005486 0.001161 5.70456 2.33149 18.96295 0.000905 -0.000629 0.003724 1.49028 7.23384 12.69557 0.041254 0.005486 0.001161 1.11002 0.60220 16.57662 0.017724 -0.013900 -0.004725 5.41608 8.79213 14.20599 0.003564 -0.017754 -0.042568 4.71525 5.55249 16.57662 0.017724 -0.013900 -0.004725 1.81084 3.84183 14.20599 0.003564 -0.017754 -0.042568 1.84593 5.19900 16.62926 0.011828 0.011660 0.000943 4.88125 4.59354 13.88920 0.021370 0.015788 0.011007 5.45117 0.24870 16.62926 0.011828 0.011660 0.000943 1.27601 9.54384 13.88920 0.021370 0.015788 0.011007 0.51498 7.71515 15.87401 0.019408 0.015045 0.016326 6.70631 1.89180 14.62194 0.011332 0.012144 0.008988 4.12022 2.76486 15.87401 0.019408 0.015045 0.016326 3.10108 6.84209 14.62194 0.011332 0.012144 0.008988 1.28224 0.57388 20.65096 -0.017326 0.051345 -0.004374 1.27235 7.88811 22.01101 -0.001451 -0.021094 -0.010673 4.88747 5.52418 20.65096 -0.017326 0.051345 -0.004374 4.87759 2.93781 22.01101 -0.001451 -0.021094 -0.010673 1.78910 5.50929 20.77956 0.013528 0.018220 0.004672 1.85525 2.90707 21.97976 -0.006962 0.010778 -0.000779 5.39433 0.55900 20.77956 0.013528 0.018220 0.004672 5.46049 7.85737 21.97976 -0.006962 0.010778 -0.000779 3.45301 5.10502 23.16223 -0.005273 0.008721 -0.006031 3.31758 3.36105 19.40713 -0.002276 0.010090 0.007783 7.05825 0.15473 23.16223 -0.005273 0.008721 -0.006031 6.92281 8.31135 19.40713 -0.002276 0.010090 0.007783 0.93322 1.34183 17.18427 -0.006081 0.007090 0.000299 5.74386 8.25616 13.36882 -0.005567 0.015865 0.026019 4.53846 6.29213 17.18427 -0.006081 0.007090 0.000299 2.13862 3.30587 13.36882 -0.005567 0.015865 0.026019 1.83720 0.08661 16.97560 -0.001585 0.008982 -0.007503 4.72661 9.44288 13.91060 0.011316 -0.007635 0.008937 5.44243 5.03691 16.97560 -0.001585 0.008982 -0.007503 1.12138 4.49258 13.91060 0.011316 -0.007635 0.008937 1.11775 4.62185 16.33413 -0.011490 -0.011097 -0.011311 5.73250 5.12209 13.91601 -0.002476 0.003994 0.008302 4.72298 9.57214 16.33413 -0.011490 -0.011097 -0.011311 2.12727 0.17180 13.91601 -0.002476 0.003994 0.008302 1.46906 6.10794 16.52042 -0.000930 -0.014954 0.010966 4.97351 3.83459 13.24116 -0.000343 -0.015116 -0.016513 5.07429 1.15765 16.52042 -0.000930 -0.014954 0.010966 1.36827 8.78489 13.24116 -0.000343 -0.015116 -0.016513 1.39236 7.91092 15.46801 0.004613 -0.016958 0.014777 6.09900 2.00071 13.78608 0.005661 -0.004922 -0.003047 4.99759 2.96063 15.46801 0.004613 -0.016958 0.014777 2.49377 6.95100 13.78608 0.005661 -0.004922 -0.003047 0.15533 7.03194 15.17422 -0.004895 -0.011801 -0.022645 0.32533 2.37837 14.41531 -0.009261 -0.011518 0.001957 3.76057 2.08165 15.17422 -0.004895 -0.011801 -0.022645 3.93057 7.32867 14.41531 -0.009261 -0.011518 0.001957 1.12753 1.17379 19.85869 -0.003949 -0.017856 0.000108 1.24636 6.95070 21.67681 -0.002069 0.013007 -0.001214 4.73276 6.12409 19.85869 -0.003949 -0.017856 0.000108 4.85159 2.00040 21.67681 -0.002069 0.013007 -0.001214 2.10779 0.05173 20.45308 0.008542 -0.005398 -0.003337 2.11509 8.20925 21.58523 -0.000870 -0.002214 -0.016572 5.71302 5.00202 20.45308 0.008542 -0.005398 -0.003337 5.72032 3.25895 21.58523 -0.000870 -0.002214 -0.016572 0.97769 4.97039 20.55286 -0.013230 -0.014322 -0.000045 1.01229 3.20718 21.54676 -0.014264 0.002723 0.003231 4.58292 0.02010 20.55286 -0.013230 -0.014322 -0.000045 4.61752 8.15748 21.54676 -0.014264 0.002723 0.003231 1.95797 6.11217 19.97041 -0.000722 -0.012192 0.004903 1.86342 1.95574 21.70331 -0.010602 -0.001462 -0.007300 5.56320 1.16188 19.97041 -0.000722 -0.012192 0.004903 5.46865 6.90603 21.70331 -0.010602 -0.001462 -0.007300 2.72436 5.68329 23.44543 0.001761 0.009947 -0.004656 2.49475 3.15580 18.90315 0.000835 -0.006490 -0.006956 6.32960 0.73300 23.44543 0.001761 0.009947 -0.004656 6.09998 8.10609 18.90315 0.000835 -0.006490 -0.006956 -0.01138 -0.49279 23.87421 -0.012645 -0.002496 -0.004857 0.50153 7.97803 18.91648 -0.000601 -0.005445 -0.008144 3.59385 4.45751 23.87421 -0.012645 -0.002496 -0.004857 4.10676 3.02774 18.91648 -0.000601 -0.005445 -0.008144 ----------------------------------------------------------------------------------- total drift: -0.009729 0.008656 -0.002381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7695069626 eV energy without entropy= -504.7695069462 energy(sigma->0) = -504.76950695 d Force = 0.6351257E-03[ 0.476E-03, 0.794E-03] d Energy = 0.6442279E-03-0.910E-05 d Force =-0.1621858E+01[-0.162E+01,-0.162E+01] d Ewald =-0.1621858E+01-0.379E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000644 1 .order -0.000635 -0.000794 -0.000476 (g-gl).g = 0.501E-02 g.g = 0.459E-02 gl.gl = 0.466E-02 g(Force) = 0.459E-02 g(Stress)= 0.000E+00 ortho =-0.206E-03 gamma = 1.07367 trial = 0.18175 opt step = 0.45345 (harmonic = 0.45345) maximal distance =0.00304351 next E = -504.769854 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4121792E-03 (-0.1590845E-01) number of electron 320.0000006 magnetization augmentation part 24.2948784 magnetization free energy = -0.499460444936E+03 energy without entropy= -0.499460444917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2226410E-03 (-0.3639254E-03) number of electron 320.0000006 magnetization augmentation part 24.2946602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 0.8455 free energy = -0.499460667577E+03 energy without entropy= -0.499460667558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2961942E-04 (-0.1489518E-04) number of electron 320.0000006 magnetization augmentation part 24.2950029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 0.9058 1.4820 free energy = -0.499460637958E+03 energy without entropy= -0.499460637939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1017470E-04 (-0.7158542E-05) number of electron 320.0000006 magnetization augmentation part 24.2949601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.1369 0.8506 0.8506 free energy = -0.499460627783E+03 energy without entropy= -0.499460627764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1048578E-05 (-0.9118363E-06) number of electron 320.0000006 magnetization augmentation part 24.2949601 magnetization free energy = -0.499460626735E+03 energy without entropy= -0.499460626715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6220 2 -41.6220 3 -44.6094 4 -44.6094 5-100.0707 6 -96.0059 7-100.0707 8 -96.0059 9 -79.8374 10 -75.6725 11 -79.8374 12 -75.6725 13 -80.1709 14 -75.2666 15 -80.1709 16 -75.2666 17 -79.4034 18 -76.1514 19 -79.4034 20 -76.1514 21 -79.7549 22 -75.9181 23 -79.7549 24 -75.9181 25 -78.5399 26 -77.0618 27 -78.5399 28 -77.0618 29 -78.3822 30 -76.6502 31 -78.3822 32 -76.6502 33 -77.5461 34 -77.2638 35 -77.5461 36 -77.2638 37 -80.7484 38 -80.7691 39 -80.7484 40 -80.7691 41 -80.6894 42 -80.5670 43 -80.6894 44 -80.5670 45 -81.6628 46 -79.8880 47 -81.6628 48 -79.8880 49 -42.4714 50 -39.3442 51 -42.4714 52 -39.3442 53 -42.3269 54 -40.4787 55 -42.3269 56 -40.4787 57 -42.2764 58 -39.8236 59 -42.2764 60 -39.8236 61 -41.8077 62 -39.7546 63 -41.8077 64 -39.7546 65 -41.3641 66 -39.7105 67 -41.3641 68 -39.7105 69 -40.0334 70 -40.9790 71 -40.0334 72 -40.9790 73 -43.7712 74 -44.1908 75 -43.7712 76 -44.1908 77 -44.0974 78 -44.1809 79 -44.0974 80 -44.1809 81 -44.0100 82 -44.0900 83 -44.0100 84 -44.0900 85 -43.4194 86 -44.0586 87 -43.4194 88 -44.0586 89 -45.5261 90 -43.2726 91 -45.5261 92 -43.2726 93 -45.4834 94 -43.2352 95 -45.4834 96 -43.2352 E-fermi : -1.7131 XC(G=0): -4.2532 alpha+bet : -3.1374 Fermi energy: -1.7130623144 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5177 2.00000 2 -28.4998 2.00000 3 -26.3660 2.00000 4 -26.3568 2.00000 5 -25.7250 2.00000 6 -25.6317 2.00000 7 -25.5195 2.00000 8 -25.4434 2.00000 9 -25.4173 2.00000 10 -25.1881 2.00000 11 -25.0652 2.00000 12 -25.0208 2.00000 13 -24.6134 2.00000 14 -24.6054 2.00000 15 -24.4213 2.00000 16 -24.3991 2.00000 17 -24.3779 2.00000 18 -24.3581 2.00000 19 -24.3134 2.00000 20 -24.3031 2.00000 21 -24.1380 2.00000 22 -24.0329 2.00000 23 -23.3011 2.00000 24 -23.2772 2.00000 25 -23.1146 2.00000 26 -23.1129 2.00000 27 -22.1688 2.00000 28 -22.1685 2.00000 29 -21.8099 2.00000 30 -21.8010 2.00000 31 -21.5889 2.00000 32 -21.5051 2.00000 33 -21.3040 2.00000 34 -21.1915 2.00000 35 -20.3506 2.00000 36 -20.2854 2.00000 37 -20.2724 2.00000 38 -20.2405 2.00000 39 -20.0839 2.00000 40 -20.0117 2.00000 41 -14.8333 2.00000 42 -14.4359 2.00000 43 -14.2283 2.00000 44 -14.2055 2.00000 45 -13.8493 2.00000 46 -13.7277 2.00000 47 -13.4636 2.00000 48 -13.1400 2.00000 49 -12.9733 2.00000 50 -12.8556 2.00000 51 -12.8481 2.00000 52 -12.7998 2.00000 53 -12.6066 2.00000 54 -12.5771 2.00000 55 -12.0684 2.00000 56 -11.8423 2.00000 57 -11.7596 2.00000 58 -11.6158 2.00000 59 -11.5599 2.00000 60 -11.3423 2.00000 61 -11.3116 2.00000 62 -11.2156 2.00000 63 -10.9983 2.00000 64 -10.8133 2.00000 65 -10.8012 2.00000 66 -10.7301 2.00000 67 -10.6737 2.00000 68 -10.6705 2.00000 69 -10.5842 2.00000 70 -10.4609 2.00000 71 -10.4087 2.00000 72 -10.2178 2.00000 73 -10.1732 2.00000 74 -10.0542 2.00000 75 -10.0327 2.00000 76 -10.0172 2.00000 77 -9.9679 2.00000 78 -9.7581 2.00000 79 -9.7457 2.00000 80 -9.7412 2.00000 81 -9.7177 2.00000 82 -9.6087 2.00000 83 -9.5982 2.00000 84 -9.4780 2.00000 85 -9.1706 2.00000 86 -8.8733 2.00000 87 -8.7065 2.00000 88 -8.6927 2.00000 89 -8.5063 2.00000 90 -8.4884 2.00000 91 -8.4791 2.00000 92 -8.3558 2.00000 93 -8.3507 2.00000 94 -8.3207 2.00000 95 -8.1978 2.00000 96 -8.1381 2.00000 97 -8.0900 2.00000 98 -8.0555 2.00000 99 -7.9648 2.00000 100 -7.9626 2.00000 101 -7.9075 2.00000 102 -7.9004 2.00000 103 -7.8807 2.00000 104 -7.8325 2.00000 105 -7.8093 2.00000 106 -7.7886 2.00000 107 -7.7463 2.00000 108 -7.7304 2.00000 109 -7.7150 2.00000 110 -7.5294 2.00000 111 -7.4891 2.00000 112 -7.4510 2.00000 113 -7.4502 2.00000 114 -7.2999 2.00000 115 -7.1200 2.00000 116 -6.9300 2.00000 117 -6.7994 2.00000 118 -6.7616 2.00000 119 -6.7412 2.00000 120 -6.7064 2.00000 121 -6.6983 2.00000 122 -6.6714 2.00000 123 -6.4688 2.00000 124 -6.4649 2.00000 125 -6.3271 2.00000 126 -6.3124 2.00000 127 -6.2226 2.00000 128 -6.2200 2.00000 129 -6.1709 2.00000 130 -6.0318 2.00000 131 -6.0247 2.00000 132 -5.9672 2.00000 133 -5.3706 2.00000 134 -5.2938 2.00000 135 -5.2856 2.00000 136 -5.1863 2.00000 137 -5.0165 2.00000 138 -4.9544 2.00000 139 -4.8186 2.00000 140 -4.7388 2.00000 141 -4.4785 2.00000 142 -4.4657 2.00000 143 -4.4043 2.00000 144 -4.2650 2.00000 145 -4.2524 2.00000 146 -4.1287 2.00000 147 -3.9084 2.00000 148 -3.8833 2.00000 149 -3.7926 2.00000 150 -3.7780 2.00000 151 -3.6817 2.00000 152 -3.6573 2.00000 153 -3.5616 2.00000 154 -3.4205 2.00000 155 -2.4403 2.00000 156 -2.3796 2.00000 157 -2.2200 2.00000 158 -2.1184 2.00000 159 -1.9239 2.00000 160 -1.8980 2.00000 161 -1.5321 0.00000 162 -0.3274 0.00000 163 -0.0150 0.00000 164 0.3405 0.00000 165 1.0371 0.00000 166 1.2361 0.00000 167 1.4739 0.00000 168 1.8303 0.00000 169 1.9364 0.00000 170 1.9739 0.00000 171 1.9871 0.00000 172 2.2052 0.00000 173 2.4483 0.00000 174 2.5059 0.00000 175 2.6972 0.00000 176 2.7677 0.00000 177 2.8447 0.00000 178 2.9495 0.00000 179 2.9715 0.00000 180 2.9968 0.00000 181 3.0019 0.00000 182 3.1608 0.00000 183 3.1659 0.00000 184 3.2630 0.00000 185 3.3377 0.00000 186 3.4977 0.00000 187 3.5577 0.00000 188 3.7229 0.00000 189 3.7388 0.00000 190 3.7582 0.00000 191 3.8099 0.00000 192 3.9439 0.00000 193 4.1129 0.00000 194 4.1302 0.00000 195 4.1600 0.00000 196 4.2086 0.00000 197 4.2907 0.00000 198 4.4493 0.00000 199 4.4711 0.00000 200 4.6167 0.00000 201 4.7035 0.00000 202 4.8865 0.00000 203 4.9482 0.00000 204 5.0054 0.00000 205 5.1796 0.00000 206 5.2279 0.00000 207 5.2742 0.00000 208 5.2754 0.00000 209 5.3193 0.00000 210 5.3399 0.00000 211 5.4536 0.00000 212 5.4839 0.00000 213 5.5566 0.00000 214 5.5868 0.00000 215 5.6388 0.00000 216 5.6466 0.00000 217 5.7062 0.00000 218 5.7810 0.00000 219 5.8018 0.00000 220 5.8815 0.00000 221 5.8917 0.00000 222 5.9421 0.00000 223 5.9582 0.00000 224 6.0510 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5110 2.00000 2 -28.5020 2.00000 3 -26.3633 2.00000 4 -26.3587 2.00000 5 -25.7063 2.00000 6 -25.6612 2.00000 7 -25.4986 2.00000 8 -25.4618 2.00000 9 -25.3707 2.00000 10 -25.2566 2.00000 11 -25.0585 2.00000 12 -25.0377 2.00000 13 -24.6701 2.00000 14 -24.6569 2.00000 15 -24.4233 2.00000 16 -24.4147 2.00000 17 -24.4094 2.00000 18 -24.4037 2.00000 19 -24.2041 2.00000 20 -24.1704 2.00000 21 -24.1148 2.00000 22 -24.0356 2.00000 23 -23.2962 2.00000 24 -23.2841 2.00000 25 -23.1143 2.00000 26 -23.1135 2.00000 27 -22.1657 2.00000 28 -22.1656 2.00000 29 -21.8373 2.00000 30 -21.8357 2.00000 31 -21.5452 2.00000 32 -21.5024 2.00000 33 -21.2667 2.00000 34 -21.2139 2.00000 35 -20.3333 2.00000 36 -20.2941 2.00000 37 -20.2739 2.00000 38 -20.2646 2.00000 39 -20.0604 2.00000 40 -20.0243 2.00000 41 -14.8100 2.00000 42 -14.6341 2.00000 43 -14.2233 2.00000 44 -14.2113 2.00000 45 -13.8583 2.00000 46 -13.7801 2.00000 47 -13.3195 2.00000 48 -13.2768 2.00000 49 -13.0875 2.00000 50 -13.0154 2.00000 51 -12.7885 2.00000 52 -12.7578 2.00000 53 -12.5861 2.00000 54 -12.5151 2.00000 55 -11.9761 2.00000 56 -11.9175 2.00000 57 -11.5838 2.00000 58 -11.5102 2.00000 59 -11.4706 2.00000 60 -11.2818 2.00000 61 -11.2551 2.00000 62 -11.2135 2.00000 63 -10.9577 2.00000 64 -10.8397 2.00000 65 -10.8040 2.00000 66 -10.7526 2.00000 67 -10.7089 2.00000 68 -10.6328 2.00000 69 -10.5757 2.00000 70 -10.4840 2.00000 71 -10.2878 2.00000 72 -10.2136 2.00000 73 -10.1131 2.00000 74 -10.0700 2.00000 75 -10.0353 2.00000 76 -9.9852 2.00000 77 -9.9685 2.00000 78 -9.9562 2.00000 79 -9.7525 2.00000 80 -9.7367 2.00000 81 -9.6811 2.00000 82 -9.5783 2.00000 83 -9.5536 2.00000 84 -9.4527 2.00000 85 -9.1149 2.00000 86 -8.8730 2.00000 87 -8.8001 2.00000 88 -8.7081 2.00000 89 -8.5688 2.00000 90 -8.5433 2.00000 91 -8.3976 2.00000 92 -8.3675 2.00000 93 -8.3129 2.00000 94 -8.2784 2.00000 95 -8.1960 2.00000 96 -8.1133 2.00000 97 -8.0824 2.00000 98 -8.0653 2.00000 99 -8.0455 2.00000 100 -8.0306 2.00000 101 -8.0080 2.00000 102 -7.9699 2.00000 103 -7.9282 2.00000 104 -7.8267 2.00000 105 -7.8019 2.00000 106 -7.7504 2.00000 107 -7.7196 2.00000 108 -7.7038 2.00000 109 -7.6510 2.00000 110 -7.5133 2.00000 111 -7.4927 2.00000 112 -7.4784 2.00000 113 -7.4308 2.00000 114 -7.4268 2.00000 115 -7.0631 2.00000 116 -7.0234 2.00000 117 -6.8209 2.00000 118 -6.8029 2.00000 119 -6.7224 2.00000 120 -6.7041 2.00000 121 -6.6619 2.00000 122 -6.6150 2.00000 123 -6.4032 2.00000 124 -6.3882 2.00000 125 -6.3327 2.00000 126 -6.3237 2.00000 127 -6.2746 2.00000 128 -6.1950 2.00000 129 -6.1711 2.00000 130 -6.1518 2.00000 131 -6.0827 2.00000 132 -6.0598 2.00000 133 -5.3632 2.00000 134 -5.3260 2.00000 135 -5.2835 2.00000 136 -5.1984 2.00000 137 -4.9946 2.00000 138 -4.9568 2.00000 139 -4.8031 2.00000 140 -4.7697 2.00000 141 -4.4803 2.00000 142 -4.4717 2.00000 143 -4.3481 2.00000 144 -4.2958 2.00000 145 -4.2565 2.00000 146 -4.2054 2.00000 147 -3.9234 2.00000 148 -3.9154 2.00000 149 -3.7630 2.00000 150 -3.7515 2.00000 151 -3.6813 2.00000 152 -3.6797 2.00000 153 -3.5153 2.00000 154 -3.4455 2.00000 155 -2.4110 2.00000 156 -2.3824 2.00000 157 -2.1910 2.00000 158 -2.1407 2.00000 159 -1.9247 2.00000 160 -1.9125 2.00000 161 -1.1848 0.00000 162 -0.4699 0.00000 163 0.3279 0.00000 164 0.3925 0.00000 165 0.7562 0.00000 166 1.1322 0.00000 167 1.5211 0.00000 168 1.5897 0.00000 169 1.7619 0.00000 170 1.8529 0.00000 171 2.1796 0.00000 172 2.3416 0.00000 173 2.4498 0.00000 174 2.4798 0.00000 175 2.5938 0.00000 176 2.7188 0.00000 177 2.7576 0.00000 178 2.9205 0.00000 179 3.0584 0.00000 180 3.0868 0.00000 181 3.1469 0.00000 182 3.1585 0.00000 183 3.2789 0.00000 184 3.3650 0.00000 185 3.3733 0.00000 186 3.4724 0.00000 187 3.5204 0.00000 188 3.7059 0.00000 189 3.7454 0.00000 190 3.8281 0.00000 191 3.8821 0.00000 192 4.0460 0.00000 193 4.1627 0.00000 194 4.1852 0.00000 195 4.2446 0.00000 196 4.3691 0.00000 197 4.4658 0.00000 198 4.5186 0.00000 199 4.5837 0.00000 200 4.6401 0.00000 201 4.7763 0.00000 202 4.7968 0.00000 203 4.8740 0.00000 204 4.9660 0.00000 205 4.9901 0.00000 206 5.1062 0.00000 207 5.1170 0.00000 208 5.1888 0.00000 209 5.2969 0.00000 210 5.4119 0.00000 211 5.4158 0.00000 212 5.5036 0.00000 213 5.5043 0.00000 214 5.5331 0.00000 215 5.6149 0.00000 216 5.6230 0.00000 217 5.7437 0.00000 218 5.7821 0.00000 219 5.8024 0.00000 220 5.8365 0.00000 221 5.9162 0.00000 222 5.9222 0.00000 223 6.0035 0.00000 224 6.0159 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5088 2.00000 2 -28.5088 2.00000 3 -26.3613 2.00000 4 -26.3613 2.00000 5 -25.6730 2.00000 6 -25.6730 2.00000 7 -25.5386 2.00000 8 -25.5386 2.00000 9 -25.2195 2.00000 10 -25.2195 2.00000 11 -25.0798 2.00000 12 -25.0798 2.00000 13 -24.6078 2.00000 14 -24.6078 2.00000 15 -24.4103 2.00000 16 -24.4103 2.00000 17 -24.3674 2.00000 18 -24.3674 2.00000 19 -24.3096 2.00000 20 -24.3096 2.00000 21 -24.0806 2.00000 22 -24.0806 2.00000 23 -23.2896 2.00000 24 -23.2896 2.00000 25 -23.1139 2.00000 26 -23.1139 2.00000 27 -22.1686 2.00000 28 -22.1686 2.00000 29 -21.8069 2.00000 30 -21.8069 2.00000 31 -21.5445 2.00000 32 -21.5445 2.00000 33 -21.2524 2.00000 34 -21.2524 2.00000 35 -20.3138 2.00000 36 -20.3138 2.00000 37 -20.2552 2.00000 38 -20.2552 2.00000 39 -20.0493 2.00000 40 -20.0493 2.00000 41 -14.6867 2.00000 42 -14.6867 2.00000 43 -14.2177 2.00000 44 -14.2177 2.00000 45 -13.6192 2.00000 46 -13.6192 2.00000 47 -13.4257 2.00000 48 -13.4257 2.00000 49 -12.9180 2.00000 50 -12.9180 2.00000 51 -12.8317 2.00000 52 -12.8317 2.00000 53 -12.6321 2.00000 54 -12.6321 2.00000 55 -11.9068 2.00000 56 -11.9068 2.00000 57 -11.6247 2.00000 58 -11.6247 2.00000 59 -11.4756 2.00000 60 -11.4756 2.00000 61 -11.2899 2.00000 62 -11.2899 2.00000 63 -10.8853 2.00000 64 -10.8853 2.00000 65 -10.7601 2.00000 66 -10.7601 2.00000 67 -10.7316 2.00000 68 -10.7316 2.00000 69 -10.5782 2.00000 70 -10.5782 2.00000 71 -10.2770 2.00000 72 -10.2770 2.00000 73 -10.0917 2.00000 74 -10.0917 2.00000 75 -10.0125 2.00000 76 -10.0125 2.00000 77 -9.8354 2.00000 78 -9.8354 2.00000 79 -9.7192 2.00000 80 -9.7192 2.00000 81 -9.6876 2.00000 82 -9.6876 2.00000 83 -9.5662 2.00000 84 -9.5662 2.00000 85 -8.9855 2.00000 86 -8.9855 2.00000 87 -8.6974 2.00000 88 -8.6974 2.00000 89 -8.5115 2.00000 90 -8.5115 2.00000 91 -8.4441 2.00000 92 -8.4441 2.00000 93 -8.3301 2.00000 94 -8.3301 2.00000 95 -8.1429 2.00000 96 -8.1429 2.00000 97 -8.0671 2.00000 98 -8.0671 2.00000 99 -8.0165 2.00000 100 -8.0165 2.00000 101 -7.9360 2.00000 102 -7.9360 2.00000 103 -7.8451 2.00000 104 -7.8451 2.00000 105 -7.7518 2.00000 106 -7.7518 2.00000 107 -7.7216 2.00000 108 -7.7216 2.00000 109 -7.5462 2.00000 110 -7.5462 2.00000 111 -7.4852 2.00000 112 -7.4852 2.00000 113 -7.4211 2.00000 114 -7.4211 2.00000 115 -7.0729 2.00000 116 -7.0729 2.00000 117 -6.8653 2.00000 118 -6.8653 2.00000 119 -6.7028 2.00000 120 -6.7028 2.00000 121 -6.6572 2.00000 122 -6.6572 2.00000 123 -6.4250 2.00000 124 -6.4250 2.00000 125 -6.2963 2.00000 126 -6.2963 2.00000 127 -6.1990 2.00000 128 -6.1990 2.00000 129 -6.1378 2.00000 130 -6.1378 2.00000 131 -6.0028 2.00000 132 -6.0028 2.00000 133 -5.3038 2.00000 134 -5.3038 2.00000 135 -5.2308 2.00000 136 -5.2308 2.00000 137 -5.0010 2.00000 138 -5.0010 2.00000 139 -4.7742 2.00000 140 -4.7742 2.00000 141 -4.4595 2.00000 142 -4.4595 2.00000 143 -4.3094 2.00000 144 -4.3094 2.00000 145 -4.2391 2.00000 146 -4.2391 2.00000 147 -3.9138 2.00000 148 -3.9138 2.00000 149 -3.7529 2.00000 150 -3.7529 2.00000 151 -3.6993 2.00000 152 -3.6993 2.00000 153 -3.4833 2.00000 154 -3.4833 2.00000 155 -2.4014 2.00000 156 -2.4014 2.00000 157 -2.1688 2.00000 158 -2.1688 2.00000 159 -1.9169 2.00000 160 -1.9169 2.00000 161 -1.1130 0.00000 162 -1.1130 0.00000 163 0.3982 0.00000 164 0.3982 0.00000 165 1.2202 0.00000 166 1.2202 0.00000 167 1.5670 0.00000 168 1.5670 0.00000 169 1.8688 0.00000 170 1.8688 0.00000 171 2.1338 0.00000 172 2.1338 0.00000 173 2.4528 0.00000 174 2.4528 0.00000 175 2.6368 0.00000 176 2.6368 0.00000 177 2.9031 0.00000 178 2.9031 0.00000 179 3.0204 0.00000 180 3.0204 0.00000 181 3.1104 0.00000 182 3.1104 0.00000 183 3.2352 0.00000 184 3.2352 0.00000 185 3.3820 0.00000 186 3.3820 0.00000 187 3.5821 0.00000 188 3.5821 0.00000 189 3.7281 0.00000 190 3.7281 0.00000 191 3.9417 0.00000 192 3.9417 0.00000 193 4.2775 0.00000 194 4.2775 0.00000 195 4.3974 0.00000 196 4.3974 0.00000 197 4.4930 0.00000 198 4.4930 0.00000 199 4.6012 0.00000 200 4.6012 0.00000 201 4.7542 0.00000 202 4.7542 0.00000 203 4.9572 0.00000 204 4.9572 0.00000 205 4.9856 0.00000 206 4.9856 0.00000 207 5.1717 0.00000 208 5.1717 0.00000 209 5.1778 0.00000 210 5.1778 0.00000 211 5.4138 0.00000 212 5.4138 0.00000 213 5.5362 0.00000 214 5.5362 0.00000 215 5.5980 0.00000 216 5.5980 0.00000 217 5.6729 0.00000 218 5.6729 0.00000 219 5.8027 0.00000 220 5.8027 0.00000 221 5.8957 0.00000 222 5.8957 0.00000 223 5.9207 0.00000 224 5.9207 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5067 2.00000 2 -28.5064 2.00000 3 -26.3621 2.00000 4 -26.3596 2.00000 5 -25.6691 2.00000 6 -25.6517 2.00000 7 -25.5649 2.00000 8 -25.5517 2.00000 9 -25.2158 2.00000 10 -25.2011 2.00000 11 -25.0974 2.00000 12 -25.0943 2.00000 13 -24.6740 2.00000 14 -24.6710 2.00000 15 -24.4208 2.00000 16 -24.4103 2.00000 17 -24.4088 2.00000 18 -24.4068 2.00000 19 -24.1916 2.00000 20 -24.1882 2.00000 21 -24.0693 2.00000 22 -24.0678 2.00000 23 -23.2972 2.00000 24 -23.2827 2.00000 25 -23.1156 2.00000 26 -23.1130 2.00000 27 -22.1681 2.00000 28 -22.1633 2.00000 29 -21.8437 2.00000 30 -21.8347 2.00000 31 -21.5325 2.00000 32 -21.5003 2.00000 33 -21.2720 2.00000 34 -21.2177 2.00000 35 -20.3337 2.00000 36 -20.2987 2.00000 37 -20.2692 2.00000 38 -20.2645 2.00000 39 -20.0665 2.00000 40 -20.0179 2.00000 41 -14.7664 2.00000 42 -14.7127 2.00000 43 -14.2271 2.00000 44 -14.2086 2.00000 45 -13.7289 2.00000 46 -13.7211 2.00000 47 -13.4214 2.00000 48 -13.3432 2.00000 49 -13.0881 2.00000 50 -13.0435 2.00000 51 -12.8177 2.00000 52 -12.7483 2.00000 53 -12.5634 2.00000 54 -12.5573 2.00000 55 -11.8527 2.00000 56 -11.7663 2.00000 57 -11.6679 2.00000 58 -11.6411 2.00000 59 -11.4340 2.00000 60 -11.3228 2.00000 61 -11.2893 2.00000 62 -11.1282 2.00000 63 -10.9603 2.00000 64 -10.8610 2.00000 65 -10.7878 2.00000 66 -10.7816 2.00000 67 -10.7250 2.00000 68 -10.6505 2.00000 69 -10.6022 2.00000 70 -10.4535 2.00000 71 -10.2303 2.00000 72 -10.2255 2.00000 73 -10.0828 2.00000 74 -10.0819 2.00000 75 -10.0266 2.00000 76 -9.9759 2.00000 77 -9.9695 2.00000 78 -9.9340 2.00000 79 -9.7168 2.00000 80 -9.6832 2.00000 81 -9.6691 2.00000 82 -9.6569 2.00000 83 -9.5459 2.00000 84 -9.5283 2.00000 85 -9.0652 2.00000 86 -9.0086 2.00000 87 -8.7494 2.00000 88 -8.7357 2.00000 89 -8.6121 2.00000 90 -8.5535 2.00000 91 -8.3985 2.00000 92 -8.3776 2.00000 93 -8.2912 2.00000 94 -8.2739 2.00000 95 -8.1614 2.00000 96 -8.1542 2.00000 97 -8.1054 2.00000 98 -8.0879 2.00000 99 -8.0312 2.00000 100 -8.0214 2.00000 101 -7.9736 2.00000 102 -7.9629 2.00000 103 -7.8844 2.00000 104 -7.8390 2.00000 105 -7.7726 2.00000 106 -7.7514 2.00000 107 -7.6640 2.00000 108 -7.6537 2.00000 109 -7.5645 2.00000 110 -7.5593 2.00000 111 -7.5318 2.00000 112 -7.4583 2.00000 113 -7.4325 2.00000 114 -7.3778 2.00000 115 -7.1604 2.00000 116 -7.0261 2.00000 117 -6.9630 2.00000 118 -6.7513 2.00000 119 -6.7243 2.00000 120 -6.7074 2.00000 121 -6.6477 2.00000 122 -6.6407 2.00000 123 -6.4457 2.00000 124 -6.3740 2.00000 125 -6.3429 2.00000 126 -6.2648 2.00000 127 -6.2490 2.00000 128 -6.2130 2.00000 129 -6.1719 2.00000 130 -6.1545 2.00000 131 -6.0728 2.00000 132 -6.0608 2.00000 133 -5.3883 2.00000 134 -5.3050 2.00000 135 -5.2756 2.00000 136 -5.1728 2.00000 137 -5.0055 2.00000 138 -4.9269 2.00000 139 -4.8114 2.00000 140 -4.8088 2.00000 141 -4.5118 2.00000 142 -4.4008 2.00000 143 -4.3654 2.00000 144 -4.3154 2.00000 145 -4.2335 2.00000 146 -4.2136 2.00000 147 -3.9233 2.00000 148 -3.9097 2.00000 149 -3.8094 2.00000 150 -3.7201 2.00000 151 -3.6926 2.00000 152 -3.6913 2.00000 153 -3.4939 2.00000 154 -3.4441 2.00000 155 -2.4203 2.00000 156 -2.3819 2.00000 157 -2.1993 2.00000 158 -2.1275 2.00000 159 -1.9253 2.00000 160 -1.9074 2.00000 161 -0.9218 0.00000 162 -0.7666 0.00000 163 0.1883 0.00000 164 0.3023 0.00000 165 0.9029 0.00000 166 1.0681 0.00000 167 1.5466 0.00000 168 1.6722 0.00000 169 2.0482 0.00000 170 2.0817 0.00000 171 2.0951 0.00000 172 2.2747 0.00000 173 2.4856 0.00000 174 2.5313 0.00000 175 2.6259 0.00000 176 2.6758 0.00000 177 2.8401 0.00000 178 2.8910 0.00000 179 2.9879 0.00000 180 3.1143 0.00000 181 3.1512 0.00000 182 3.1576 0.00000 183 3.2367 0.00000 184 3.2595 0.00000 185 3.3376 0.00000 186 3.4039 0.00000 187 3.5982 0.00000 188 3.6259 0.00000 189 3.6852 0.00000 190 3.7125 0.00000 191 3.8601 0.00000 192 3.8919 0.00000 193 4.1619 0.00000 194 4.1647 0.00000 195 4.3192 0.00000 196 4.3811 0.00000 197 4.4526 0.00000 198 4.4771 0.00000 199 4.6460 0.00000 200 4.6846 0.00000 201 4.7956 0.00000 202 4.8196 0.00000 203 4.8556 0.00000 204 4.9694 0.00000 205 5.0056 0.00000 206 5.0082 0.00000 207 5.0505 0.00000 208 5.1887 0.00000 209 5.2540 0.00000 210 5.3468 0.00000 211 5.4021 0.00000 212 5.4832 0.00000 213 5.5774 0.00000 214 5.5901 0.00000 215 5.6460 0.00000 216 5.6552 0.00000 217 5.6704 0.00000 218 5.7197 0.00000 219 5.7763 0.00000 220 5.8215 0.00000 221 5.8683 0.00000 222 5.8771 0.00000 223 5.9202 0.00000 224 6.0156 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.044 0.014 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.006 0.012 -0.004 0.014 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.004 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289208 Edisp (eV): -5.30926 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78651.46641 79029.19404-85558.09606 -391.65595 380.75629 324.02569 Hartree 83425.01574 83754.36369-77797.37184 -201.13102 190.94293 187.46435 E(xc) -1470.70273 -1470.14953 -1473.85924 -0.91954 0.98917 0.89398 Local ************************158989.45086 557.37432 -535.52826 -484.07178 n-local -842.93891 -835.70795 -856.87267 -3.04584 0.66468 1.00877 augment 207.07552 208.92042 220.02648 2.26542 -2.33688 -1.67919 Kinetic 6067.20032 6080.73342 6266.50461 37.58673 -34.97313 -28.75849 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68612 -6.43738 -5.84036 0.06949 -0.13501 0.00050 ------------------------------------------------------------------------------------- Total 3.49437 1.19970 -3.31958 0.54362 0.37979 -1.11617 in kB 3.01635 1.03558 -2.86547 0.46925 0.32784 -0.96348 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.334E+01 0.161E+01 0.145E+03 -.280E+01 -.108E+01 -.146E+03 -.534E+00 -.550E+00 0.150E+01 -.187E-03 0.388E-04 0.821E-03 0.334E+01 0.161E+01 0.145E+03 -.280E+01 -.108E+01 -.146E+03 -.534E+00 -.550E+00 0.150E+01 -.187E-03 0.388E-04 0.821E-03 0.172E-01 0.433E+00 -.279E+03 -.253E+00 -.104E+01 0.278E+03 0.239E+00 0.631E+00 0.112E+01 0.167E-03 -.284E-04 -.832E-03 0.172E-01 0.433E+00 -.279E+03 -.253E+00 -.104E+01 0.278E+03 0.239E+00 0.631E+00 0.112E+01 0.167E-03 -.284E-04 -.832E-03 -.961E+01 -.676E+01 -.288E+03 0.827E+01 0.826E+01 0.282E+03 0.134E+01 -.151E+01 0.592E+01 -.629E-03 -.679E-04 -.262E-02 0.510E+01 0.250E+01 0.991E+03 -.631E+01 -.541E+01 -.998E+03 0.120E+01 0.285E+01 0.608E+01 -.261E-03 0.248E-02 0.487E-02 -.961E+01 -.676E+01 -.288E+03 0.827E+01 0.826E+01 0.282E+03 0.134E+01 -.151E+01 0.592E+01 -.629E-03 -.679E-04 -.262E-02 0.510E+01 0.250E+01 0.991E+03 -.631E+01 -.541E+01 -.998E+03 0.120E+01 0.285E+01 0.608E+01 -.261E-03 0.248E-02 0.487E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.995E+01 -.106E-02 0.166E-02 -.126E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.169E-02 -.198E-03 0.240E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.995E+01 -.106E-02 0.166E-02 -.126E-02 0.214E+03 -.142E+03 0.113E+04 -.248E+03 0.168E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.169E-02 -.198E-03 0.240E-02 -.155E+02 -.892E+02 -.857E+03 0.174E+02 0.100E+03 0.888E+03 -.195E+01 -.109E+02 -.304E+02 0.136E-02 -.843E-03 -.317E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 -.241E-03 0.179E-02 0.662E-02 -.155E+02 -.892E+02 -.857E+03 0.174E+02 0.100E+03 0.888E+03 -.195E+01 -.109E+02 -.304E+02 0.136E-02 -.843E-03 -.317E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 -.241E-03 0.179E-02 0.662E-02 0.807E+01 -.202E+03 0.364E+02 -.106E+02 0.242E+03 -.674E+02 0.250E+01 -.408E+02 0.309E+02 0.140E-02 -.595E-03 -.215E-02 0.601E+02 0.983E+02 0.479E+03 -.650E+02 -.111E+03 -.449E+03 0.481E+01 0.132E+02 -.295E+02 0.449E-03 -.239E-02 0.660E-03 0.807E+01 -.202E+03 0.364E+02 -.106E+02 0.242E+03 -.674E+02 0.250E+01 -.408E+02 0.309E+02 0.140E-02 -.595E-03 -.215E-02 0.601E+02 0.983E+02 0.479E+03 -.650E+02 -.111E+03 -.449E+03 0.481E+01 0.132E+02 -.295E+02 0.449E-03 -.239E-02 0.660E-03 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.155E-02 -.166E-02 -.363E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 0.458E-02 -.971E-04 0.362E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.155E-02 -.166E-02 -.363E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.126E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 0.458E-02 -.971E-04 0.362E-02 -.473E+01 -.158E+02 0.194E+03 -.110E+02 0.960E+01 -.228E+03 0.157E+02 0.616E+01 0.345E+02 0.139E-02 -.262E-02 0.381E-03 0.159E+02 0.292E+02 0.593E+03 -.682E+01 -.405E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 0.109E-02 0.747E-03 0.410E-02 -.473E+01 -.158E+02 0.194E+03 -.110E+02 0.960E+01 -.228E+03 0.157E+02 0.616E+01 0.345E+02 0.139E-02 -.262E-02 0.381E-03 0.159E+02 0.292E+02 0.593E+03 -.682E+01 -.405E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 0.109E-02 0.747E-03 0.410E-02 -.376E+02 0.403E+02 0.941E+02 0.736E+02 -.494E+02 -.751E+02 -.360E+02 0.912E+01 -.190E+02 0.116E-02 -.233E-02 -.349E-03 0.442E+02 -.551E+02 0.730E+03 -.668E+02 0.621E+02 -.718E+03 0.226E+02 -.703E+01 -.119E+02 0.192E-02 0.240E-03 0.355E-02 -.376E+02 0.403E+02 0.941E+02 0.736E+02 -.494E+02 -.751E+02 -.360E+02 0.912E+01 -.190E+02 0.116E-02 -.233E-02 -.349E-03 0.442E+02 -.551E+02 0.730E+03 -.668E+02 0.621E+02 -.718E+03 0.226E+02 -.703E+01 -.119E+02 0.192E-02 0.240E-03 0.355E-02 0.548E+02 -.288E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.868E+01 -.317E+02 -.851E-03 0.349E-03 0.213E-02 -.578E+02 -.884E+01 0.522E+03 0.444E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.522E-04 -.343E-03 0.322E-02 0.548E+02 -.288E+02 0.169E+03 -.749E+02 0.375E+02 -.137E+03 0.201E+02 -.868E+01 -.317E+02 -.851E-03 0.349E-03 0.213E-02 -.578E+02 -.884E+01 0.522E+03 0.444E+02 -.431E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 -.522E-04 -.343E-03 0.322E-02 0.468E+01 -.835E+01 -.754E+03 -.224E+02 0.949E+01 0.782E+03 0.177E+02 -.108E+01 -.281E+02 -.183E-02 0.804E-03 -.238E-02 0.308E+02 0.817E+01 -.108E+04 -.520E+02 0.810E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.176E-04 -.673E-03 -.128E-02 0.468E+01 -.835E+01 -.754E+03 -.224E+02 0.949E+01 0.782E+03 0.177E+02 -.108E+01 -.281E+02 -.183E-02 0.804E-03 -.238E-02 0.308E+02 0.817E+01 -.108E+04 -.520E+02 0.810E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.176E-04 -.673E-03 -.128E-02 0.172E+01 0.118E+01 -.787E+03 0.148E+02 0.124E+01 0.814E+03 -.166E+02 -.239E+01 -.266E+02 -.186E-02 -.171E-03 -.336E-02 -.321E+02 0.986E+01 -.108E+04 0.540E+02 0.769E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.123E-02 -.650E-03 -.193E-02 0.172E+01 0.118E+01 -.787E+03 0.148E+02 0.124E+01 0.814E+03 -.166E+02 -.239E+01 -.266E+02 -.186E-02 -.171E-03 -.336E-02 -.321E+02 0.986E+01 -.108E+04 0.540E+02 0.769E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.123E-02 -.650E-03 -.193E-02 -.295E+02 -.342E+02 -.110E+04 0.543E+02 0.401E+02 0.106E+04 -.248E+02 -.582E+01 0.336E+02 -.183E-02 0.178E-02 0.329E-03 0.584E+01 -.895E+01 -.396E+03 -.467E+01 0.238E+02 0.421E+03 -.116E+01 -.149E+02 -.248E+02 -.179E-03 0.156E-02 -.365E-02 -.295E+02 -.342E+02 -.110E+04 0.543E+02 0.401E+02 0.106E+04 -.248E+02 -.582E+01 0.336E+02 -.183E-02 0.178E-02 0.329E-03 0.584E+01 -.895E+01 -.396E+03 -.467E+01 0.238E+02 0.421E+03 -.116E+01 -.149E+02 -.248E+02 -.179E-03 0.156E-02 -.365E-02 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.507E+01 -.392E-04 -.154E-04 -.164E-03 0.139E+01 0.119E+02 0.173E+03 0.315E+00 -.147E+02 -.178E+03 -.172E+01 0.286E+01 0.448E+01 0.125E-03 -.215E-03 0.490E-03 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.507E+01 -.392E-04 -.154E-04 -.164E-03 0.139E+01 0.119E+02 0.173E+03 0.315E+00 -.147E+02 -.178E+03 -.172E+01 0.286E+01 0.448E+01 0.125E-03 -.215E-03 0.490E-03 -.498E+02 0.316E+02 -.402E+01 0.560E+02 -.361E+02 0.725E+01 -.619E+01 0.447E+01 -.321E+01 -.386E-04 -.124E-03 -.176E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.539E+01 -.503E+01 0.222E+01 0.314E-04 0.462E-04 0.799E-03 -.498E+02 0.316E+02 -.402E+01 0.560E+02 -.361E+02 0.725E+01 -.619E+01 0.447E+01 -.321E+01 -.386E-04 -.124E-03 -.176E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.539E+01 -.503E+01 0.222E+01 0.314E-04 0.462E-04 0.799E-03 0.567E+02 0.513E+02 0.536E+02 -.628E+02 -.564E+02 -.561E+02 0.614E+01 0.507E+01 0.252E+01 0.340E-03 0.184E-03 0.152E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.248E+00 0.864E-04 0.174E-03 0.646E-03 0.567E+02 0.513E+02 0.536E+02 -.628E+02 -.564E+02 -.561E+02 0.614E+01 0.507E+01 0.252E+01 0.340E-03 0.184E-03 0.152E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.248E+00 0.864E-04 0.174E-03 0.646E-03 0.246E+02 -.579E+02 0.242E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.777E+00 0.747E-04 -.704E-04 0.514E-04 -.857E+01 0.220E+02 0.190E+03 0.915E+01 -.275E+02 -.195E+03 -.563E+00 0.545E+01 0.476E+01 -.354E-04 -.399E-03 0.402E-03 0.246E+02 -.579E+02 0.242E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.777E+00 0.747E-04 -.704E-04 0.514E-04 -.857E+01 0.220E+02 0.190E+03 0.915E+01 -.275E+02 -.195E+03 -.563E+00 0.545E+01 0.476E+01 -.354E-04 -.399E-03 0.402E-03 -.673E+02 -.206E+02 0.760E+02 0.745E+02 0.222E+02 -.792E+02 -.711E+01 -.162E+01 0.325E+01 0.369E-04 0.111E-04 0.350E-03 0.145E+01 -.257E+01 0.162E+03 -.486E+01 0.311E+01 -.167E+03 0.343E+01 -.549E+00 0.472E+01 -.139E-04 -.447E-05 0.526E-03 -.673E+02 -.206E+02 0.760E+02 0.745E+02 0.222E+02 -.792E+02 -.711E+01 -.162E+01 0.325E+01 0.369E-04 0.111E-04 0.350E-03 0.145E+01 -.257E+01 0.162E+03 -.486E+01 0.311E+01 -.167E+03 0.343E+01 -.549E+00 0.472E+01 -.139E-04 -.447E-05 0.526E-03 0.301E+02 0.268E+02 0.821E+02 -.323E+02 -.307E+02 -.860E+02 0.220E+01 0.387E+01 0.386E+01 -.994E-05 0.220E-03 0.551E-03 -.595E+02 -.338E+02 0.114E+03 0.663E+02 0.378E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.194E-03 -.176E-03 0.537E-03 0.301E+02 0.268E+02 0.821E+02 -.323E+02 -.307E+02 -.860E+02 0.220E+01 0.387E+01 0.386E+01 -.994E-05 0.220E-03 0.551E-03 -.595E+02 -.338E+02 0.114E+03 0.663E+02 0.378E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.194E-03 -.176E-03 0.537E-03 0.310E+01 -.219E+02 -.403E+02 -.427E+01 0.263E+02 0.346E+02 0.117E+01 -.434E+01 0.567E+01 -.244E-04 -.196E-03 -.213E-03 0.151E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.147E+03 0.268E+00 0.718E+01 0.246E+01 0.206E-04 0.190E-03 -.213E-03 0.310E+01 -.219E+02 -.403E+02 -.427E+01 0.263E+02 0.346E+02 0.117E+01 -.434E+01 0.567E+01 -.244E-04 -.196E-03 -.213E-03 0.151E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.147E+03 0.268E+00 0.718E+01 0.246E+01 0.206E-04 0.190E-03 -.213E-03 -.489E+02 0.130E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.141E-03 0.947E-04 -.465E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.166E-05 -.983E-04 -.253E-03 -.489E+02 0.130E+02 -.104E+03 0.551E+02 -.170E+02 0.102E+03 -.622E+01 0.392E+01 0.139E+01 -.141E-03 0.947E-04 -.465E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 -.166E-05 -.983E-04 -.253E-03 0.473E+02 0.152E+02 -.105E+03 -.533E+02 -.192E+02 0.103E+03 0.598E+01 0.395E+01 0.159E+01 -.238E-03 -.150E-03 -.524E-03 0.521E+02 -.175E+02 -.145E+03 -.586E+02 0.199E+02 0.142E+03 0.649E+01 -.238E+01 0.323E+01 -.225E-03 -.352E-04 -.383E-03 0.473E+02 0.152E+02 -.105E+03 -.533E+02 -.192E+02 0.103E+03 0.598E+01 0.395E+01 0.159E+01 -.238E-03 -.150E-03 -.524E-03 0.521E+02 -.175E+02 -.145E+03 -.586E+02 0.199E+02 0.142E+03 0.649E+01 -.238E+01 0.323E+01 -.225E-03 -.352E-04 -.383E-03 -.346E+01 -.137E+02 -.495E+02 0.456E+01 0.175E+02 0.444E+02 -.113E+01 -.379E+01 0.514E+01 0.380E-04 0.349E-03 -.946E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.927E-01 0.750E+01 0.207E+01 -.763E-04 -.175E-03 -.339E-03 -.346E+01 -.137E+02 -.495E+02 0.456E+01 0.175E+02 0.444E+02 -.113E+01 -.379E+01 0.514E+01 0.380E-04 0.349E-03 -.946E-03 -.130E+02 0.661E+02 -.153E+03 0.131E+02 -.736E+02 0.151E+03 -.927E-01 0.750E+01 0.207E+01 -.763E-04 -.175E-03 -.339E-03 0.618E+02 -.521E+02 -.211E+03 -.681E+02 0.574E+02 0.213E+03 0.626E+01 -.519E+01 -.228E+01 -.346E-04 -.889E-05 0.380E-05 0.382E+02 0.105E+02 -.405E+01 -.449E+02 -.121E+02 -.726E-02 0.664E+01 0.158E+01 0.402E+01 0.234E-03 0.106E-03 -.448E-03 0.618E+02 -.521E+02 -.211E+03 -.681E+02 0.574E+02 0.213E+03 0.626E+01 -.519E+01 -.228E+01 -.346E-04 -.889E-05 0.380E-05 0.382E+02 0.105E+02 -.405E+01 -.449E+02 -.121E+02 -.726E-02 0.664E+01 0.158E+01 0.402E+01 0.234E-03 0.106E-03 -.448E-03 -.141E+02 0.528E+02 -.245E+03 0.155E+02 -.585E+02 0.251E+03 -.143E+01 0.572E+01 -.606E+01 0.472E-04 -.186E-04 0.166E-03 -.333E+02 0.215E+02 -.597E+01 0.396E+02 -.242E+02 0.204E+01 -.635E+01 0.263E+01 0.389E+01 0.809E-04 -.192E-04 -.556E-03 -.141E+02 0.528E+02 -.245E+03 0.155E+02 -.585E+02 0.251E+03 -.143E+01 0.572E+01 -.606E+01 0.472E-04 -.186E-04 0.166E-03 -.333E+02 0.215E+02 -.597E+01 0.396E+02 -.242E+02 0.204E+01 -.635E+01 0.263E+01 0.389E+01 0.809E-04 -.192E-04 -.556E-03 ----------------------------------------------------------------------------------------------- -.434E+01 0.363E+02 0.151E+03 0.142E-12 0.867E-12 -.169E-11 0.434E+01 -.363E+02 -.151E+03 0.223E-03 -.311E-02 0.122E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24093 -0.11503 15.13221 0.001107 0.009543 -0.000127 3.36431 4.83527 15.13221 0.001107 0.009543 -0.000127 6.95964 9.13123 21.22792 0.002632 0.011502 0.004541 3.35440 4.18094 21.22792 0.002632 0.011502 0.004541 3.26153 8.20006 19.00688 0.007971 -0.014520 0.001399 3.80027 1.50916 12.62313 -0.005635 -0.059126 -0.030316 6.86676 3.24976 19.00688 0.007971 -0.014520 0.001399 0.19503 6.45945 12.62313 -0.005635 -0.059126 -0.030316 0.90016 2.46085 18.78313 -0.007855 -0.012430 0.007592 6.30046 7.38672 12.30137 -0.010592 0.034326 0.012956 4.50540 7.41114 18.78313 -0.007855 -0.012430 0.007592 2.69523 2.43643 12.30137 -0.010592 0.034326 0.012956 3.35232 8.75493 20.47491 -0.016876 -0.010769 0.012634 3.89047 0.34943 11.77062 0.006467 0.007958 0.001947 6.95756 3.80464 20.47491 -0.016876 -0.010769 0.012634 0.28523 5.29973 11.77062 0.006467 0.007958 0.001947 3.12211 9.34066 18.13049 -0.006876 -0.002152 0.006162 3.55847 0.99141 14.09388 0.000985 0.002823 0.023163 6.72734 4.39037 18.13049 -0.006876 -0.002152 0.006162 -0.04676 5.94170 14.09388 0.000985 0.002823 0.023163 2.09888 7.28125 18.96283 0.000244 0.005932 0.000928 5.09695 2.28305 12.69555 0.026274 0.020853 0.005700 5.70411 2.33095 18.96283 0.000244 0.005932 0.000928 1.49171 7.23334 12.69555 0.026274 0.020853 0.005700 1.11048 0.60164 16.57707 0.003939 0.004050 -0.002688 5.41657 8.79245 14.20613 -0.002664 -0.012227 -0.049835 4.71571 5.55193 16.57707 0.003939 0.004050 -0.002688 1.81133 3.84215 14.20613 -0.002664 -0.012227 -0.049835 1.84638 5.19803 16.62915 0.001629 -0.019219 -0.002643 4.88226 4.59343 13.88918 0.016758 0.013285 0.013498 5.45162 0.24774 16.62915 0.001629 -0.019219 -0.002643 1.27702 9.54372 13.88918 0.016758 0.013285 0.013498 0.51485 7.71502 15.87401 0.025253 0.022639 0.020845 6.70638 1.89156 14.62247 0.007712 0.011163 0.007294 4.12009 2.76472 15.87401 0.025253 0.022639 0.020845 3.10114 6.84185 14.62247 0.007712 0.011163 0.007294 1.28155 0.57401 20.65099 -0.015794 0.048975 -0.006728 1.27221 7.88805 22.01108 -0.002754 -0.007663 -0.008579 4.88678 5.52431 20.65099 -0.015794 0.048975 -0.006728 4.87744 2.93775 22.01108 -0.002754 -0.007663 -0.008579 1.78812 5.50930 20.77928 0.015318 0.022117 -0.002088 1.85490 2.90675 21.97959 -0.003622 0.018314 0.002497 5.39335 0.55900 20.77928 0.015318 0.022117 -0.002088 5.46013 7.85705 21.97959 -0.003622 0.018314 0.002497 3.45231 5.10535 23.16246 -0.007007 0.010124 -0.006835 3.31747 3.36199 19.40689 0.008942 0.007196 0.002210 7.05755 0.15506 23.16246 -0.007007 0.010124 -0.006835 6.92271 8.31229 19.40689 0.008942 0.007196 0.002210 0.93385 1.34164 17.18474 -0.003492 -0.001682 -0.006538 5.74418 8.25643 13.36878 -0.009306 0.020749 0.029998 4.53908 6.29193 17.18474 -0.003492 -0.001682 -0.006538 2.13894 3.30613 13.36878 -0.009306 0.020749 0.029998 1.83771 0.08638 16.97556 0.010370 0.001435 -0.000583 4.72699 9.44359 13.91059 0.019623 -0.015413 0.010575 5.44294 5.03667 16.97556 0.010370 0.001435 -0.000583 1.12176 4.49330 13.91059 0.019623 -0.015413 0.010575 1.11817 4.62109 16.33206 0.005662 0.001807 -0.004236 5.73352 5.12228 13.91626 -0.004440 -0.002175 0.002961 4.72340 9.57138 16.33206 0.005662 0.001807 -0.004236 2.12828 0.17199 13.91626 -0.004440 -0.002175 0.002961 1.46986 6.10665 16.52122 -0.008035 0.002389 0.008593 4.97392 3.83413 13.24119 0.006438 -0.006734 -0.012742 5.07510 1.15636 16.52122 -0.008035 0.002389 0.008593 1.36868 8.78442 13.24119 0.006438 -0.006734 -0.012742 1.39277 7.91013 15.46869 0.001869 -0.017651 0.015002 6.09907 2.00035 13.78632 0.007052 -0.005637 0.000516 4.99801 2.95983 15.46869 0.001869 -0.017651 0.015002 2.49383 6.95065 13.78632 0.007052 -0.005637 0.000516 0.15530 7.03225 15.17456 -0.007539 -0.019228 -0.026211 0.32516 2.37821 14.41548 -0.005809 -0.009463 0.002209 3.76054 2.08195 15.17456 -0.007539 -0.019228 -0.026211 3.93039 7.32851 14.41548 -0.005809 -0.009463 0.002209 1.12679 1.17332 19.85821 -0.004465 -0.014624 0.000946 1.24565 6.95105 21.67670 -0.002047 0.000833 -0.004949 4.73203 6.12362 19.85821 -0.004465 -0.014624 0.000946 4.85089 2.00075 21.67670 -0.002047 0.000833 -0.004949 2.10685 0.05150 20.45308 0.009781 -0.004576 -0.002191 2.11476 8.20915 21.58488 -0.000376 -0.002406 -0.015395 5.71208 5.00180 20.45308 0.009781 -0.004576 -0.002191 5.72000 3.25885 21.58488 -0.000376 -0.002406 -0.015395 0.97678 4.97025 20.55236 -0.010515 -0.013576 0.000480 1.01172 3.20780 21.54775 -0.013253 -0.000015 0.001145 4.58202 0.01995 20.55236 -0.010515 -0.013576 0.000480 4.61696 8.15810 21.54775 -0.013253 -0.000015 0.001145 1.95738 6.11213 19.96983 -0.003578 -0.018291 0.013895 1.86280 1.95585 21.70203 -0.011890 -0.005558 -0.008464 5.56261 1.16184 19.96983 -0.003578 -0.018291 0.013895 5.46803 6.90615 21.70203 -0.011890 -0.005558 -0.008464 2.72488 5.68511 23.44591 0.003315 0.008340 -0.006035 2.49515 3.15638 18.90246 -0.005833 -0.005337 -0.006365 6.33011 0.73482 23.44591 0.003315 0.008340 -0.006035 6.10038 8.10668 18.90246 -0.005833 -0.005337 -0.006365 -0.01304 -0.49268 23.87439 -0.012717 -0.002979 -0.003501 0.50155 7.97875 18.91624 -0.006376 -0.002898 -0.002639 3.59220 4.45762 23.87439 -0.012717 -0.002979 -0.003501 4.10678 3.02846 18.91624 -0.006376 -0.002898 -0.002639 ----------------------------------------------------------------------------------- total drift: -0.005352 0.002902 -0.000150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7698908803 eV energy without entropy= -504.7698908606 energy(sigma->0) = -504.76989087 d Force = 0.3770288E-03[ 0.425E-04, 0.712E-03] d Energy = 0.3839177E-03-0.689E-05 d Force =-0.2420233E+01[-0.242E+01,-0.242E+01] d Ewald =-0.2420233E+01 0.912E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3312373E-03 (-0.4748954E-02) number of electron 320.0000006 magnetization augmentation part 24.2945099 magnetization free energy = -0.499460959021E+03 energy without entropy= -0.499460959002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1022004E-03 (-0.1182991E-03) number of electron 320.0000006 magnetization augmentation part 24.2947317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 1.1167 free energy = -0.499461061221E+03 energy without entropy= -0.499461061204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1222996E-04 (-0.3184448E-05) number of electron 320.0000006 magnetization augmentation part 24.2947060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 0.9948 2.0394 free energy = -0.499461048991E+03 energy without entropy= -0.499461048975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4436915E-06 (-0.2095536E-05) number of electron 320.0000006 magnetization augmentation part 24.2947060 magnetization free energy = -0.499461048547E+03 energy without entropy= -0.499461048532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6227 2 -41.6227 3 -44.6093 4 -44.6093 5-100.0703 6 -96.0082 7-100.0703 8 -96.0082 9 -79.8370 10 -75.6723 11 -79.8370 12 -75.6723 13 -80.1710 14 -75.2728 15 -80.1710 16 -75.2728 17 -79.4027 18 -76.1530 19 -79.4027 20 -76.1530 21 -79.7551 22 -75.9161 23 -79.7551 24 -75.9161 25 -78.5403 26 -77.0637 27 -78.5403 28 -77.0637 29 -78.3837 30 -76.6481 31 -78.3837 32 -76.6481 33 -77.5454 34 -77.2634 35 -77.5454 36 -77.2634 37 -80.7490 38 -80.7683 39 -80.7490 40 -80.7683 41 -80.6880 42 -80.5650 43 -80.6880 44 -80.5650 45 -81.6625 46 -79.8878 47 -81.6625 48 -79.8878 49 -42.4716 50 -39.3524 51 -42.4716 52 -39.3524 53 -42.3279 54 -40.4834 55 -42.3279 56 -40.4834 57 -42.2776 58 -39.8251 59 -42.2776 60 -39.8251 61 -41.8087 62 -39.7481 63 -41.8087 64 -39.7481 65 -41.3665 66 -39.7083 67 -41.3665 68 -39.7083 69 -40.0284 70 -40.9825 71 -40.0284 72 -40.9825 73 -43.7763 74 -44.1920 75 -43.7763 76 -44.1920 77 -44.0923 78 -44.1791 79 -44.0923 80 -44.1791 81 -44.0039 82 -44.0882 83 -44.0039 84 -44.0882 85 -43.4218 86 -44.0538 87 -43.4218 88 -44.0538 89 -45.5267 90 -43.2706 91 -45.5267 92 -43.2706 93 -45.4818 94 -43.2351 95 -45.4818 96 -43.2351 E-fermi : -1.7140 XC(G=0): -4.2441 alpha+bet : -3.1374 Fermi energy: -1.7140166030 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5180 2.00000 2 -28.5001 2.00000 3 -26.3655 2.00000 4 -26.3563 2.00000 5 -25.7241 2.00000 6 -25.6311 2.00000 7 -25.5190 2.00000 8 -25.4428 2.00000 9 -25.4155 2.00000 10 -25.1865 2.00000 11 -25.0635 2.00000 12 -25.0193 2.00000 13 -24.6128 2.00000 14 -24.6048 2.00000 15 -24.4198 2.00000 16 -24.3975 2.00000 17 -24.3786 2.00000 18 -24.3583 2.00000 19 -24.3132 2.00000 20 -24.3031 2.00000 21 -24.1375 2.00000 22 -24.0325 2.00000 23 -23.3017 2.00000 24 -23.2777 2.00000 25 -23.1157 2.00000 26 -23.1140 2.00000 27 -22.1677 2.00000 28 -22.1674 2.00000 29 -21.8108 2.00000 30 -21.8019 2.00000 31 -21.5936 2.00000 32 -21.5101 2.00000 33 -21.3016 2.00000 34 -21.1891 2.00000 35 -20.3530 2.00000 36 -20.2904 2.00000 37 -20.2675 2.00000 38 -20.2364 2.00000 39 -20.0864 2.00000 40 -20.0112 2.00000 41 -14.8328 2.00000 42 -14.4355 2.00000 43 -14.2279 2.00000 44 -14.2051 2.00000 45 -13.8484 2.00000 46 -13.7269 2.00000 47 -13.4632 2.00000 48 -13.1388 2.00000 49 -12.9729 2.00000 50 -12.8536 2.00000 51 -12.8460 2.00000 52 -12.7990 2.00000 53 -12.6042 2.00000 54 -12.5759 2.00000 55 -12.0679 2.00000 56 -11.8420 2.00000 57 -11.7592 2.00000 58 -11.6161 2.00000 59 -11.5601 2.00000 60 -11.3419 2.00000 61 -11.3110 2.00000 62 -11.2152 2.00000 63 -10.9994 2.00000 64 -10.8142 2.00000 65 -10.8024 2.00000 66 -10.7302 2.00000 67 -10.6740 2.00000 68 -10.6714 2.00000 69 -10.5846 2.00000 70 -10.4599 2.00000 71 -10.4081 2.00000 72 -10.2172 2.00000 73 -10.1731 2.00000 74 -10.0541 2.00000 75 -10.0328 2.00000 76 -10.0172 2.00000 77 -9.9669 2.00000 78 -9.7622 2.00000 79 -9.7456 2.00000 80 -9.7419 2.00000 81 -9.7207 2.00000 82 -9.6091 2.00000 83 -9.5972 2.00000 84 -9.4774 2.00000 85 -9.1709 2.00000 86 -8.8732 2.00000 87 -8.7075 2.00000 88 -8.6926 2.00000 89 -8.5060 2.00000 90 -8.4883 2.00000 91 -8.4793 2.00000 92 -8.3558 2.00000 93 -8.3503 2.00000 94 -8.3203 2.00000 95 -8.1978 2.00000 96 -8.1387 2.00000 97 -8.0899 2.00000 98 -8.0561 2.00000 99 -7.9644 2.00000 100 -7.9624 2.00000 101 -7.9074 2.00000 102 -7.8996 2.00000 103 -7.8807 2.00000 104 -7.8326 2.00000 105 -7.8090 2.00000 106 -7.7895 2.00000 107 -7.7461 2.00000 108 -7.7304 2.00000 109 -7.7148 2.00000 110 -7.5281 2.00000 111 -7.4898 2.00000 112 -7.4508 2.00000 113 -7.4501 2.00000 114 -7.2994 2.00000 115 -7.1206 2.00000 116 -6.9296 2.00000 117 -6.7990 2.00000 118 -6.7622 2.00000 119 -6.7418 2.00000 120 -6.7060 2.00000 121 -6.6973 2.00000 122 -6.6710 2.00000 123 -6.4688 2.00000 124 -6.4645 2.00000 125 -6.3270 2.00000 126 -6.3126 2.00000 127 -6.2225 2.00000 128 -6.2198 2.00000 129 -6.1708 2.00000 130 -6.0316 2.00000 131 -6.0246 2.00000 132 -5.9670 2.00000 133 -5.3709 2.00000 134 -5.2948 2.00000 135 -5.2863 2.00000 136 -5.1874 2.00000 137 -5.0165 2.00000 138 -4.9542 2.00000 139 -4.8193 2.00000 140 -4.7393 2.00000 141 -4.4793 2.00000 142 -4.4661 2.00000 143 -4.4046 2.00000 144 -4.2643 2.00000 145 -4.2520 2.00000 146 -4.1295 2.00000 147 -3.9088 2.00000 148 -3.8829 2.00000 149 -3.7926 2.00000 150 -3.7790 2.00000 151 -3.6818 2.00000 152 -3.6585 2.00000 153 -3.5609 2.00000 154 -3.4194 2.00000 155 -2.4407 2.00000 156 -2.3800 2.00000 157 -2.2236 2.00000 158 -2.1215 2.00000 159 -1.9266 2.00000 160 -1.9005 2.00000 161 -1.5314 0.00000 162 -0.3266 0.00000 163 -0.0146 0.00000 164 0.3411 0.00000 165 1.0373 0.00000 166 1.2371 0.00000 167 1.4747 0.00000 168 1.8317 0.00000 169 1.9376 0.00000 170 1.9737 0.00000 171 1.9875 0.00000 172 2.2068 0.00000 173 2.4489 0.00000 174 2.5073 0.00000 175 2.6970 0.00000 176 2.7700 0.00000 177 2.8465 0.00000 178 2.9518 0.00000 179 2.9738 0.00000 180 2.9987 0.00000 181 3.0020 0.00000 182 3.1620 0.00000 183 3.1679 0.00000 184 3.2653 0.00000 185 3.3385 0.00000 186 3.4982 0.00000 187 3.5634 0.00000 188 3.7269 0.00000 189 3.7453 0.00000 190 3.7586 0.00000 191 3.8098 0.00000 192 3.9440 0.00000 193 4.1145 0.00000 194 4.1316 0.00000 195 4.1623 0.00000 196 4.2096 0.00000 197 4.2920 0.00000 198 4.4613 0.00000 199 4.4789 0.00000 200 4.6180 0.00000 201 4.7107 0.00000 202 4.8936 0.00000 203 4.9495 0.00000 204 5.0092 0.00000 205 5.1843 0.00000 206 5.2283 0.00000 207 5.2759 0.00000 208 5.2850 0.00000 209 5.3268 0.00000 210 5.3404 0.00000 211 5.4571 0.00000 212 5.4842 0.00000 213 5.5599 0.00000 214 5.5877 0.00000 215 5.6453 0.00000 216 5.6563 0.00000 217 5.7072 0.00000 218 5.7888 0.00000 219 5.8037 0.00000 220 5.8816 0.00000 221 5.8932 0.00000 222 5.9444 0.00000 223 5.9672 0.00000 224 6.0512 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5114 2.00000 2 -28.5024 2.00000 3 -26.3628 2.00000 4 -26.3582 2.00000 5 -25.7055 2.00000 6 -25.6605 2.00000 7 -25.4980 2.00000 8 -25.4612 2.00000 9 -25.3690 2.00000 10 -25.2550 2.00000 11 -25.0570 2.00000 12 -25.0362 2.00000 13 -24.6697 2.00000 14 -24.6564 2.00000 15 -24.4230 2.00000 16 -24.4132 2.00000 17 -24.4091 2.00000 18 -24.4022 2.00000 19 -24.2042 2.00000 20 -24.1706 2.00000 21 -24.1145 2.00000 22 -24.0354 2.00000 23 -23.2968 2.00000 24 -23.2847 2.00000 25 -23.1154 2.00000 26 -23.1146 2.00000 27 -22.1647 2.00000 28 -22.1645 2.00000 29 -21.8383 2.00000 30 -21.8368 2.00000 31 -21.5497 2.00000 32 -21.5072 2.00000 33 -21.2645 2.00000 34 -21.2116 2.00000 35 -20.3345 2.00000 36 -20.2974 2.00000 37 -20.2716 2.00000 38 -20.2617 2.00000 39 -20.0616 2.00000 40 -20.0241 2.00000 41 -14.8095 2.00000 42 -14.6336 2.00000 43 -14.2229 2.00000 44 -14.2109 2.00000 45 -13.8574 2.00000 46 -13.7793 2.00000 47 -13.3189 2.00000 48 -13.2755 2.00000 49 -13.0867 2.00000 50 -13.0148 2.00000 51 -12.7870 2.00000 52 -12.7562 2.00000 53 -12.5838 2.00000 54 -12.5137 2.00000 55 -11.9757 2.00000 56 -11.9172 2.00000 57 -11.5836 2.00000 58 -11.5100 2.00000 59 -11.4703 2.00000 60 -11.2814 2.00000 61 -11.2546 2.00000 62 -11.2130 2.00000 63 -10.9586 2.00000 64 -10.8405 2.00000 65 -10.8053 2.00000 66 -10.7536 2.00000 67 -10.7094 2.00000 68 -10.6332 2.00000 69 -10.5756 2.00000 70 -10.4834 2.00000 71 -10.2870 2.00000 72 -10.2131 2.00000 73 -10.1132 2.00000 74 -10.0697 2.00000 75 -10.0351 2.00000 76 -9.9847 2.00000 77 -9.9681 2.00000 78 -9.9555 2.00000 79 -9.7563 2.00000 80 -9.7400 2.00000 81 -9.6814 2.00000 82 -9.5781 2.00000 83 -9.5538 2.00000 84 -9.4525 2.00000 85 -9.1155 2.00000 86 -8.8735 2.00000 87 -8.8005 2.00000 88 -8.7081 2.00000 89 -8.5688 2.00000 90 -8.5435 2.00000 91 -8.3973 2.00000 92 -8.3672 2.00000 93 -8.3128 2.00000 94 -8.2782 2.00000 95 -8.1956 2.00000 96 -8.1133 2.00000 97 -8.0829 2.00000 98 -8.0656 2.00000 99 -8.0458 2.00000 100 -8.0303 2.00000 101 -8.0076 2.00000 102 -7.9694 2.00000 103 -7.9279 2.00000 104 -7.8265 2.00000 105 -7.8019 2.00000 106 -7.7503 2.00000 107 -7.7201 2.00000 108 -7.7033 2.00000 109 -7.6508 2.00000 110 -7.5134 2.00000 111 -7.4920 2.00000 112 -7.4780 2.00000 113 -7.4314 2.00000 114 -7.4271 2.00000 115 -7.0628 2.00000 116 -7.0227 2.00000 117 -6.8208 2.00000 118 -6.8031 2.00000 119 -6.7222 2.00000 120 -6.7039 2.00000 121 -6.6622 2.00000 122 -6.6149 2.00000 123 -6.4031 2.00000 124 -6.3876 2.00000 125 -6.3326 2.00000 126 -6.3236 2.00000 127 -6.2748 2.00000 128 -6.1948 2.00000 129 -6.1709 2.00000 130 -6.1516 2.00000 131 -6.0825 2.00000 132 -6.0594 2.00000 133 -5.3639 2.00000 134 -5.3267 2.00000 135 -5.2843 2.00000 136 -5.1994 2.00000 137 -4.9945 2.00000 138 -4.9565 2.00000 139 -4.8038 2.00000 140 -4.7703 2.00000 141 -4.4806 2.00000 142 -4.4722 2.00000 143 -4.3484 2.00000 144 -4.2950 2.00000 145 -4.2561 2.00000 146 -4.2062 2.00000 147 -3.9233 2.00000 148 -3.9156 2.00000 149 -3.7641 2.00000 150 -3.7521 2.00000 151 -3.6816 2.00000 152 -3.6804 2.00000 153 -3.5146 2.00000 154 -3.4445 2.00000 155 -2.4114 2.00000 156 -2.3828 2.00000 157 -2.1944 2.00000 158 -2.1439 2.00000 159 -1.9273 2.00000 160 -1.9151 2.00000 161 -1.1840 0.00000 162 -0.4692 0.00000 163 0.3284 0.00000 164 0.3933 0.00000 165 0.7567 0.00000 166 1.1330 0.00000 167 1.5215 0.00000 168 1.5907 0.00000 169 1.7637 0.00000 170 1.8538 0.00000 171 2.1802 0.00000 172 2.3426 0.00000 173 2.4508 0.00000 174 2.4807 0.00000 175 2.5943 0.00000 176 2.7213 0.00000 177 2.7584 0.00000 178 2.9211 0.00000 179 3.0592 0.00000 180 3.0885 0.00000 181 3.1472 0.00000 182 3.1592 0.00000 183 3.2806 0.00000 184 3.3670 0.00000 185 3.3745 0.00000 186 3.4757 0.00000 187 3.5213 0.00000 188 3.7061 0.00000 189 3.7471 0.00000 190 3.8318 0.00000 191 3.8841 0.00000 192 4.0468 0.00000 193 4.1647 0.00000 194 4.1907 0.00000 195 4.2538 0.00000 196 4.3709 0.00000 197 4.4687 0.00000 198 4.5238 0.00000 199 4.5889 0.00000 200 4.6414 0.00000 201 4.7817 0.00000 202 4.8024 0.00000 203 4.8771 0.00000 204 4.9678 0.00000 205 4.9915 0.00000 206 5.1114 0.00000 207 5.1313 0.00000 208 5.1947 0.00000 209 5.3019 0.00000 210 5.4158 0.00000 211 5.4170 0.00000 212 5.5085 0.00000 213 5.5109 0.00000 214 5.5348 0.00000 215 5.6271 0.00000 216 5.6320 0.00000 217 5.7469 0.00000 218 5.7850 0.00000 219 5.8036 0.00000 220 5.8397 0.00000 221 5.9176 0.00000 222 5.9255 0.00000 223 6.0046 0.00000 224 6.0295 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5091 2.00000 2 -28.5091 2.00000 3 -26.3608 2.00000 4 -26.3608 2.00000 5 -25.6723 2.00000 6 -25.6723 2.00000 7 -25.5377 2.00000 8 -25.5377 2.00000 9 -25.2184 2.00000 10 -25.2184 2.00000 11 -25.0780 2.00000 12 -25.0780 2.00000 13 -24.6071 2.00000 14 -24.6071 2.00000 15 -24.4088 2.00000 16 -24.4088 2.00000 17 -24.3678 2.00000 18 -24.3678 2.00000 19 -24.3094 2.00000 20 -24.3094 2.00000 21 -24.0803 2.00000 22 -24.0803 2.00000 23 -23.2901 2.00000 24 -23.2901 2.00000 25 -23.1150 2.00000 26 -23.1150 2.00000 27 -22.1676 2.00000 28 -22.1676 2.00000 29 -21.8078 2.00000 30 -21.8078 2.00000 31 -21.5495 2.00000 32 -21.5495 2.00000 33 -21.2499 2.00000 34 -21.2499 2.00000 35 -20.3175 2.00000 36 -20.3175 2.00000 37 -20.2511 2.00000 38 -20.2511 2.00000 39 -20.0501 2.00000 40 -20.0501 2.00000 41 -14.6863 2.00000 42 -14.6863 2.00000 43 -14.2173 2.00000 44 -14.2173 2.00000 45 -13.6185 2.00000 46 -13.6185 2.00000 47 -13.4249 2.00000 48 -13.4249 2.00000 49 -12.9172 2.00000 50 -12.9172 2.00000 51 -12.8296 2.00000 52 -12.8296 2.00000 53 -12.6304 2.00000 54 -12.6304 2.00000 55 -11.9063 2.00000 56 -11.9063 2.00000 57 -11.6247 2.00000 58 -11.6247 2.00000 59 -11.4753 2.00000 60 -11.4753 2.00000 61 -11.2893 2.00000 62 -11.2893 2.00000 63 -10.8864 2.00000 64 -10.8864 2.00000 65 -10.7607 2.00000 66 -10.7607 2.00000 67 -10.7326 2.00000 68 -10.7326 2.00000 69 -10.5780 2.00000 70 -10.5780 2.00000 71 -10.2762 2.00000 72 -10.2762 2.00000 73 -10.0915 2.00000 74 -10.0915 2.00000 75 -10.0123 2.00000 76 -10.0123 2.00000 77 -9.8346 2.00000 78 -9.8346 2.00000 79 -9.7196 2.00000 80 -9.7196 2.00000 81 -9.6900 2.00000 82 -9.6900 2.00000 83 -9.5671 2.00000 84 -9.5671 2.00000 85 -8.9859 2.00000 86 -8.9859 2.00000 87 -8.6974 2.00000 88 -8.6974 2.00000 89 -8.5114 2.00000 90 -8.5114 2.00000 91 -8.4440 2.00000 92 -8.4440 2.00000 93 -8.3295 2.00000 94 -8.3295 2.00000 95 -8.1427 2.00000 96 -8.1427 2.00000 97 -8.0677 2.00000 98 -8.0677 2.00000 99 -8.0161 2.00000 100 -8.0161 2.00000 101 -7.9362 2.00000 102 -7.9362 2.00000 103 -7.8449 2.00000 104 -7.8449 2.00000 105 -7.7517 2.00000 106 -7.7517 2.00000 107 -7.7214 2.00000 108 -7.7214 2.00000 109 -7.5468 2.00000 110 -7.5468 2.00000 111 -7.4839 2.00000 112 -7.4839 2.00000 113 -7.4219 2.00000 114 -7.4219 2.00000 115 -7.0725 2.00000 116 -7.0725 2.00000 117 -6.8651 2.00000 118 -6.8651 2.00000 119 -6.7024 2.00000 120 -6.7024 2.00000 121 -6.6573 2.00000 122 -6.6573 2.00000 123 -6.4249 2.00000 124 -6.4249 2.00000 125 -6.2963 2.00000 126 -6.2963 2.00000 127 -6.1989 2.00000 128 -6.1989 2.00000 129 -6.1375 2.00000 130 -6.1375 2.00000 131 -6.0026 2.00000 132 -6.0026 2.00000 133 -5.3043 2.00000 134 -5.3043 2.00000 135 -5.2319 2.00000 136 -5.2319 2.00000 137 -5.0009 2.00000 138 -5.0009 2.00000 139 -4.7748 2.00000 140 -4.7748 2.00000 141 -4.4600 2.00000 142 -4.4600 2.00000 143 -4.3092 2.00000 144 -4.3092 2.00000 145 -4.2394 2.00000 146 -4.2394 2.00000 147 -3.9136 2.00000 148 -3.9136 2.00000 149 -3.7537 2.00000 150 -3.7537 2.00000 151 -3.6996 2.00000 152 -3.6996 2.00000 153 -3.4826 2.00000 154 -3.4826 2.00000 155 -2.4018 2.00000 156 -2.4018 2.00000 157 -2.1721 2.00000 158 -2.1721 2.00000 159 -1.9195 2.00000 160 -1.9195 2.00000 161 -1.1122 0.00000 162 -1.1122 0.00000 163 0.3986 0.00000 164 0.3986 0.00000 165 1.2207 0.00000 166 1.2207 0.00000 167 1.5678 0.00000 168 1.5678 0.00000 169 1.8701 0.00000 170 1.8701 0.00000 171 2.1348 0.00000 172 2.1348 0.00000 173 2.4540 0.00000 174 2.4540 0.00000 175 2.6385 0.00000 176 2.6385 0.00000 177 2.9048 0.00000 178 2.9048 0.00000 179 3.0213 0.00000 180 3.0213 0.00000 181 3.1103 0.00000 182 3.1103 0.00000 183 3.2367 0.00000 184 3.2367 0.00000 185 3.3830 0.00000 186 3.3830 0.00000 187 3.5857 0.00000 188 3.5857 0.00000 189 3.7346 0.00000 190 3.7346 0.00000 191 3.9426 0.00000 192 3.9426 0.00000 193 4.2809 0.00000 194 4.2809 0.00000 195 4.4046 0.00000 196 4.4046 0.00000 197 4.4970 0.00000 198 4.4970 0.00000 199 4.6025 0.00000 200 4.6025 0.00000 201 4.7560 0.00000 202 4.7560 0.00000 203 4.9575 0.00000 204 4.9575 0.00000 205 4.9967 0.00000 206 4.9967 0.00000 207 5.1741 0.00000 208 5.1741 0.00000 209 5.1798 0.00000 210 5.1798 0.00000 211 5.4176 0.00000 212 5.4176 0.00000 213 5.5398 0.00000 214 5.5398 0.00000 215 5.6005 0.00000 216 5.6005 0.00000 217 5.6752 0.00000 218 5.6752 0.00000 219 5.8058 0.00000 220 5.8058 0.00000 221 5.8998 0.00000 222 5.8998 0.00000 223 5.9250 0.00000 224 5.9250 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5070 2.00000 2 -28.5067 2.00000 3 -26.3617 2.00000 4 -26.3592 2.00000 5 -25.6686 2.00000 6 -25.6508 2.00000 7 -25.5641 2.00000 8 -25.5506 2.00000 9 -25.2150 2.00000 10 -25.1998 2.00000 11 -25.0956 2.00000 12 -25.0924 2.00000 13 -24.6737 2.00000 14 -24.6706 2.00000 15 -24.4205 2.00000 16 -24.4091 2.00000 17 -24.4073 2.00000 18 -24.4062 2.00000 19 -24.1917 2.00000 20 -24.1883 2.00000 21 -24.0690 2.00000 22 -24.0676 2.00000 23 -23.2978 2.00000 24 -23.2832 2.00000 25 -23.1167 2.00000 26 -23.1141 2.00000 27 -22.1670 2.00000 28 -22.1622 2.00000 29 -21.8451 2.00000 30 -21.8355 2.00000 31 -21.5371 2.00000 32 -21.5053 2.00000 33 -21.2697 2.00000 34 -21.2153 2.00000 35 -20.3350 2.00000 36 -20.3010 2.00000 37 -20.2657 2.00000 38 -20.2636 2.00000 39 -20.0679 2.00000 40 -20.0176 2.00000 41 -14.7658 2.00000 42 -14.7123 2.00000 43 -14.2266 2.00000 44 -14.2082 2.00000 45 -13.7274 2.00000 46 -13.7209 2.00000 47 -13.4210 2.00000 48 -13.3419 2.00000 49 -13.0872 2.00000 50 -13.0427 2.00000 51 -12.8168 2.00000 52 -12.7464 2.00000 53 -12.5620 2.00000 54 -12.5552 2.00000 55 -11.8524 2.00000 56 -11.7659 2.00000 57 -11.6678 2.00000 58 -11.6406 2.00000 59 -11.4336 2.00000 60 -11.3223 2.00000 61 -11.2891 2.00000 62 -11.1278 2.00000 63 -10.9609 2.00000 64 -10.8621 2.00000 65 -10.7895 2.00000 66 -10.7822 2.00000 67 -10.7258 2.00000 68 -10.6509 2.00000 69 -10.6019 2.00000 70 -10.4530 2.00000 71 -10.2297 2.00000 72 -10.2247 2.00000 73 -10.0828 2.00000 74 -10.0814 2.00000 75 -10.0261 2.00000 76 -9.9762 2.00000 77 -9.9685 2.00000 78 -9.9336 2.00000 79 -9.7204 2.00000 80 -9.6838 2.00000 81 -9.6690 2.00000 82 -9.6601 2.00000 83 -9.5457 2.00000 84 -9.5284 2.00000 85 -9.0661 2.00000 86 -9.0089 2.00000 87 -8.7494 2.00000 88 -8.7354 2.00000 89 -8.6122 2.00000 90 -8.5537 2.00000 91 -8.3979 2.00000 92 -8.3774 2.00000 93 -8.2910 2.00000 94 -8.2736 2.00000 95 -8.1611 2.00000 96 -8.1543 2.00000 97 -8.1050 2.00000 98 -8.0878 2.00000 99 -8.0318 2.00000 100 -8.0221 2.00000 101 -7.9739 2.00000 102 -7.9626 2.00000 103 -7.8841 2.00000 104 -7.8390 2.00000 105 -7.7725 2.00000 106 -7.7509 2.00000 107 -7.6640 2.00000 108 -7.6533 2.00000 109 -7.5643 2.00000 110 -7.5587 2.00000 111 -7.5321 2.00000 112 -7.4577 2.00000 113 -7.4330 2.00000 114 -7.3785 2.00000 115 -7.1597 2.00000 116 -7.0258 2.00000 117 -6.9631 2.00000 118 -6.7510 2.00000 119 -6.7241 2.00000 120 -6.7074 2.00000 121 -6.6482 2.00000 122 -6.6399 2.00000 123 -6.4459 2.00000 124 -6.3741 2.00000 125 -6.3428 2.00000 126 -6.2648 2.00000 127 -6.2491 2.00000 128 -6.2128 2.00000 129 -6.1717 2.00000 130 -6.1539 2.00000 131 -6.0724 2.00000 132 -6.0605 2.00000 133 -5.3891 2.00000 134 -5.3056 2.00000 135 -5.2763 2.00000 136 -5.1739 2.00000 137 -5.0054 2.00000 138 -4.9269 2.00000 139 -4.8118 2.00000 140 -4.8096 2.00000 141 -4.5121 2.00000 142 -4.4012 2.00000 143 -4.3656 2.00000 144 -4.3148 2.00000 145 -4.2336 2.00000 146 -4.2137 2.00000 147 -3.9236 2.00000 148 -3.9095 2.00000 149 -3.8101 2.00000 150 -3.7214 2.00000 151 -3.6925 2.00000 152 -3.6917 2.00000 153 -3.4936 2.00000 154 -3.4430 2.00000 155 -2.4206 2.00000 156 -2.3825 2.00000 157 -2.2028 2.00000 158 -2.1305 2.00000 159 -1.9280 2.00000 160 -1.9100 2.00000 161 -0.9211 0.00000 162 -0.7659 0.00000 163 0.1889 0.00000 164 0.3028 0.00000 165 0.9034 0.00000 166 1.0691 0.00000 167 1.5475 0.00000 168 1.6730 0.00000 169 2.0487 0.00000 170 2.0825 0.00000 171 2.0962 0.00000 172 2.2768 0.00000 173 2.4862 0.00000 174 2.5328 0.00000 175 2.6274 0.00000 176 2.6762 0.00000 177 2.8408 0.00000 178 2.8932 0.00000 179 2.9887 0.00000 180 3.1150 0.00000 181 3.1514 0.00000 182 3.1595 0.00000 183 3.2377 0.00000 184 3.2606 0.00000 185 3.3386 0.00000 186 3.4055 0.00000 187 3.5982 0.00000 188 3.6272 0.00000 189 3.6888 0.00000 190 3.7140 0.00000 191 3.8644 0.00000 192 3.8965 0.00000 193 4.1659 0.00000 194 4.1667 0.00000 195 4.3227 0.00000 196 4.3836 0.00000 197 4.4581 0.00000 198 4.4798 0.00000 199 4.6513 0.00000 200 4.6868 0.00000 201 4.8044 0.00000 202 4.8294 0.00000 203 4.8614 0.00000 204 4.9772 0.00000 205 5.0073 0.00000 206 5.0108 0.00000 207 5.0525 0.00000 208 5.1959 0.00000 209 5.2557 0.00000 210 5.3575 0.00000 211 5.4029 0.00000 212 5.4867 0.00000 213 5.5884 0.00000 214 5.5966 0.00000 215 5.6546 0.00000 216 5.6601 0.00000 217 5.6763 0.00000 218 5.7214 0.00000 219 5.7800 0.00000 220 5.8242 0.00000 221 5.8734 0.00000 222 5.8817 0.00000 223 5.9262 0.00000 224 6.0196 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.002 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.30930 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78651.78392 79030.50784-85559.02107 -391.90415 380.79686 323.73247 Hartree 83426.15444 83755.71687-77798.88691 -201.14736 190.63669 187.44053 E(xc) -1470.69811 -1470.14352 -1473.85281 -0.91952 0.99149 0.89373 Local ************************158992.00076 557.59988 -535.16788 -483.83656 n-local -842.94957 -835.68703 -856.87180 -3.05424 0.69204 1.00897 augment 207.07210 208.91667 220.02106 2.26610 -2.34122 -1.67744 Kinetic 6067.22466 6080.68271 6266.46181 37.61155 -35.10142 -28.73542 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68686 -6.43761 -5.84064 0.07033 -0.13483 0.00020 ------------------------------------------------------------------------------------- Total 3.38768 1.19166 -3.25095 0.52259 0.37173 -1.17352 in kB 2.92425 1.02864 -2.80623 0.45110 0.32088 -1.01299 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.335E+01 0.162E+01 0.145E+03 -.281E+01 -.109E+01 -.146E+03 -.537E+00 -.553E+00 0.150E+01 -.337E-03 0.594E-04 -.576E-04 0.335E+01 0.162E+01 0.145E+03 -.281E+01 -.109E+01 -.146E+03 -.537E+00 -.553E+00 0.150E+01 -.337E-03 0.594E-04 -.576E-04 0.103E-01 0.448E+00 -.279E+03 -.248E+00 -.106E+01 0.278E+03 0.239E+00 0.629E+00 0.112E+01 0.144E-03 0.142E-03 -.443E-03 0.103E-01 0.448E+00 -.279E+03 -.248E+00 -.106E+01 0.278E+03 0.239E+00 0.629E+00 0.112E+01 0.144E-03 0.142E-03 -.443E-03 -.951E+01 -.680E+01 -.288E+03 0.817E+01 0.830E+01 0.282E+03 0.134E+01 -.150E+01 0.592E+01 -.584E-03 -.108E-02 -.596E-03 0.506E+01 0.210E+01 0.991E+03 -.627E+01 -.502E+01 -.998E+03 0.121E+01 0.291E+01 0.611E+01 0.270E-03 -.118E-02 -.151E-03 -.951E+01 -.680E+01 -.288E+03 0.817E+01 0.830E+01 0.282E+03 0.134E+01 -.150E+01 0.592E+01 -.584E-03 -.108E-02 -.596E-03 0.506E+01 0.210E+01 0.991E+03 -.627E+01 -.502E+01 -.998E+03 0.121E+01 0.291E+01 0.611E+01 0.270E-03 -.118E-02 -.151E-03 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.994E+01 -.163E-02 0.400E-03 -.822E-05 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.581E-02 0.378E-02 -.857E-03 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.994E+01 -.163E-02 0.400E-03 -.822E-05 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.252E+02 0.188E+02 -.581E-02 0.378E-02 -.857E-03 -.154E+02 -.892E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.196E+01 -.109E+02 -.304E+02 0.566E-03 -.162E-02 -.115E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 0.146E-03 -.116E-02 0.779E-03 -.154E+02 -.892E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.196E+01 -.109E+02 -.304E+02 0.566E-03 -.162E-02 -.115E-02 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 0.146E-03 -.116E-02 0.779E-03 0.802E+01 -.202E+03 0.364E+02 -.105E+02 0.242E+03 -.673E+02 0.248E+01 -.408E+02 0.309E+02 0.597E-03 -.834E-03 -.102E-02 0.601E+02 0.982E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.480E+01 0.132E+02 -.295E+02 -.883E-03 -.365E-02 0.207E-02 0.802E+01 -.202E+03 0.364E+02 -.105E+02 0.242E+03 -.673E+02 0.248E+01 -.408E+02 0.309E+02 0.597E-03 -.834E-03 -.102E-02 0.601E+02 0.982E+02 0.479E+03 -.649E+02 -.111E+03 -.449E+03 0.480E+01 0.132E+02 -.295E+02 -.883E-03 -.365E-02 0.207E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.334E-03 -.108E-02 -.121E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 0.865E-02 0.294E-02 -.122E-03 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.784E+01 -.334E-03 -.108E-02 -.121E-02 -.231E+03 -.106E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 0.865E-02 0.294E-02 -.122E-03 -.472E+01 -.158E+02 0.194E+03 -.110E+02 0.964E+01 -.228E+03 0.157E+02 0.617E+01 0.345E+02 0.547E-03 -.929E-03 -.722E-03 0.159E+02 0.292E+02 0.593E+03 -.680E+01 -.405E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.301E-03 -.593E-03 -.174E-02 -.472E+01 -.158E+02 0.194E+03 -.110E+02 0.964E+01 -.228E+03 0.157E+02 0.617E+01 0.345E+02 0.547E-03 -.929E-03 -.722E-03 0.159E+02 0.292E+02 0.593E+03 -.680E+01 -.405E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.301E-03 -.593E-03 -.174E-02 -.376E+02 0.403E+02 0.941E+02 0.736E+02 -.494E+02 -.751E+02 -.360E+02 0.913E+01 -.190E+02 0.307E-03 -.216E-02 -.835E-03 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.620E+02 -.718E+03 0.226E+02 -.700E+01 -.119E+02 0.262E-02 0.893E-03 0.426E-03 -.376E+02 0.403E+02 0.941E+02 0.736E+02 -.494E+02 -.751E+02 -.360E+02 0.913E+01 -.190E+02 0.307E-03 -.216E-02 -.835E-03 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.620E+02 -.718E+03 0.226E+02 -.700E+01 -.119E+02 0.262E-02 0.893E-03 0.426E-03 0.549E+02 -.287E+02 0.169E+03 -.750E+02 0.374E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 0.136E-02 0.137E-02 0.283E-03 -.577E+02 -.882E+01 0.522E+03 0.443E+02 -.433E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 0.214E-03 0.878E-03 -.425E-03 0.549E+02 -.287E+02 0.169E+03 -.750E+02 0.374E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 0.136E-02 0.137E-02 0.283E-03 -.577E+02 -.882E+01 0.522E+03 0.443E+02 -.433E+01 -.496E+03 0.134E+02 0.132E+02 -.265E+02 0.214E-03 0.878E-03 -.425E-03 0.454E+01 -.821E+01 -.754E+03 -.222E+02 0.934E+01 0.782E+03 0.177E+02 -.110E+01 -.281E+02 -.309E-02 0.275E-02 -.195E-02 0.309E+02 0.809E+01 -.108E+04 -.520E+02 0.819E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.365E-03 -.105E-02 -.905E-03 0.454E+01 -.821E+01 -.754E+03 -.222E+02 0.934E+01 0.782E+03 0.177E+02 -.110E+01 -.281E+02 -.309E-02 0.275E-02 -.195E-02 0.309E+02 0.809E+01 -.108E+04 -.520E+02 0.819E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.365E-03 -.105E-02 -.905E-03 0.181E+01 0.127E+01 -.787E+03 0.147E+02 0.114E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.782E-03 0.158E-02 -.199E-02 -.322E+02 0.987E+01 -.108E+04 0.541E+02 0.764E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.110E-02 0.163E-03 -.974E-03 0.181E+01 0.127E+01 -.787E+03 0.147E+02 0.114E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.782E-03 0.158E-02 -.199E-02 -.322E+02 0.987E+01 -.108E+04 0.541E+02 0.764E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.110E-02 0.163E-03 -.974E-03 -.295E+02 -.342E+02 -.110E+04 0.543E+02 0.400E+02 0.106E+04 -.248E+02 -.580E+01 0.336E+02 -.125E-02 0.172E-02 0.116E-03 0.588E+01 -.895E+01 -.396E+03 -.472E+01 0.238E+02 0.421E+03 -.116E+01 -.149E+02 -.248E+02 0.732E-03 0.760E-03 -.157E-02 -.295E+02 -.342E+02 -.110E+04 0.543E+02 0.400E+02 0.106E+04 -.248E+02 -.580E+01 0.336E+02 -.125E-02 0.172E-02 0.116E-03 0.588E+01 -.895E+01 -.396E+03 -.472E+01 0.238E+02 0.421E+03 -.116E+01 -.149E+02 -.248E+02 0.732E-03 0.760E-03 -.157E-02 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.506E+01 -.692E-04 0.112E-04 -.152E-03 0.132E+01 0.119E+02 0.173E+03 0.391E+00 -.148E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.281E-03 0.112E-03 -.350E-04 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.506E+01 -.692E-04 0.112E-04 -.152E-03 0.132E+01 0.119E+02 0.173E+03 0.391E+00 -.148E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.281E-03 0.112E-03 -.350E-04 -.498E+02 0.316E+02 -.401E+01 0.560E+02 -.361E+02 0.724E+01 -.619E+01 0.447E+01 -.321E+01 -.279E-04 -.429E-04 -.222E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.503E+01 0.221E+01 0.665E-04 -.229E-03 -.633E-04 -.498E+02 0.316E+02 -.401E+01 0.560E+02 -.361E+02 0.724E+01 -.619E+01 0.447E+01 -.321E+01 -.279E-04 -.429E-04 -.222E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.503E+01 0.221E+01 0.665E-04 -.229E-03 -.633E-04 0.567E+02 0.513E+02 0.537E+02 -.628E+02 -.564E+02 -.562E+02 0.614E+01 0.507E+01 0.252E+01 0.293E-03 0.109E-03 -.119E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.249E+00 0.427E-03 0.163E-03 0.165E-04 0.567E+02 0.513E+02 0.537E+02 -.628E+02 -.564E+02 -.562E+02 0.614E+01 0.507E+01 0.252E+01 0.293E-03 0.109E-03 -.119E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.249E+00 0.427E-03 0.163E-03 0.165E-04 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.773E+00 0.102E-03 -.220E-03 -.815E-04 -.853E+01 0.220E+02 0.190E+03 0.911E+01 -.274E+02 -.195E+03 -.559E+00 0.544E+01 0.476E+01 0.349E-03 -.474E-03 -.395E-03 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.773E+00 0.102E-03 -.220E-03 -.815E-04 -.853E+01 0.220E+02 0.190E+03 0.911E+01 -.274E+02 -.195E+03 -.559E+00 0.544E+01 0.476E+01 0.349E-03 -.474E-03 -.395E-03 -.674E+02 -.205E+02 0.760E+02 0.745E+02 0.221E+02 -.792E+02 -.712E+01 -.162E+01 0.326E+01 0.141E-03 0.506E-04 -.775E-06 0.143E+01 -.254E+01 0.162E+03 -.484E+01 0.308E+01 -.167E+03 0.343E+01 -.547E+00 0.471E+01 0.463E-04 0.151E-03 -.209E-03 -.674E+02 -.205E+02 0.760E+02 0.745E+02 0.221E+02 -.792E+02 -.712E+01 -.162E+01 0.326E+01 0.141E-03 0.506E-04 -.775E-06 0.143E+01 -.254E+01 0.162E+03 -.484E+01 0.308E+01 -.167E+03 0.343E+01 -.547E+00 0.471E+01 0.463E-04 0.151E-03 -.209E-03 0.301E+02 0.267E+02 0.821E+02 -.323E+02 -.306E+02 -.860E+02 0.220E+01 0.386E+01 0.385E+01 -.860E-04 -.135E-03 -.771E-04 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.155E-03 0.444E-04 -.751E-04 0.301E+02 0.267E+02 0.821E+02 -.323E+02 -.306E+02 -.860E+02 0.220E+01 0.386E+01 0.385E+01 -.860E-04 -.135E-03 -.771E-04 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.682E+01 -.399E+01 0.160E+01 -.155E-03 0.444E-04 -.751E-04 0.310E+01 -.219E+02 -.402E+02 -.428E+01 0.263E+02 0.345E+02 0.118E+01 -.434E+01 0.569E+01 -.179E-03 -.128E-03 0.785E-04 0.152E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.147E+03 0.270E+00 0.719E+01 0.246E+01 0.114E-03 0.717E-04 -.124E-03 0.310E+01 -.219E+02 -.402E+02 -.428E+01 0.263E+02 0.345E+02 0.118E+01 -.434E+01 0.569E+01 -.179E-03 -.128E-03 0.785E-04 0.152E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.147E+03 0.270E+00 0.719E+01 0.246E+01 0.114E-03 0.717E-04 -.124E-03 -.488E+02 0.130E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.392E+01 0.139E+01 -.144E-03 0.902E-04 -.263E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 0.105E-03 -.134E-03 -.181E-03 -.488E+02 0.130E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.392E+01 0.139E+01 -.144E-03 0.902E-04 -.263E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 0.105E-03 -.134E-03 -.181E-03 0.473E+02 0.152E+02 -.105E+03 -.533E+02 -.192E+02 0.103E+03 0.597E+01 0.395E+01 0.159E+01 -.166E-03 -.105E-03 -.309E-03 0.521E+02 -.176E+02 -.145E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 -.319E-03 -.236E-04 -.295E-03 0.473E+02 0.152E+02 -.105E+03 -.533E+02 -.192E+02 0.103E+03 0.597E+01 0.395E+01 0.159E+01 -.166E-03 -.105E-03 -.309E-03 0.521E+02 -.176E+02 -.145E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 -.319E-03 -.236E-04 -.295E-03 -.346E+01 -.137E+02 -.495E+02 0.456E+01 0.175E+02 0.443E+02 -.113E+01 -.379E+01 0.515E+01 0.176E-03 0.318E-03 -.497E-03 -.130E+02 0.660E+02 -.153E+03 0.131E+02 -.735E+02 0.151E+03 -.912E-01 0.750E+01 0.207E+01 -.147E-03 -.289E-03 -.251E-03 -.346E+01 -.137E+02 -.495E+02 0.456E+01 0.175E+02 0.443E+02 -.113E+01 -.379E+01 0.515E+01 0.176E-03 0.318E-03 -.497E-03 -.130E+02 0.660E+02 -.153E+03 0.131E+02 -.735E+02 0.151E+03 -.912E-01 0.750E+01 0.207E+01 -.147E-03 -.289E-03 -.251E-03 0.618E+02 -.522E+02 -.211E+03 -.681E+02 0.574E+02 0.213E+03 0.626E+01 -.519E+01 -.228E+01 -.326E-04 0.235E-04 0.688E-04 0.382E+02 0.106E+02 -.403E+01 -.448E+02 -.122E+02 -.214E-01 0.663E+01 0.158E+01 0.402E+01 0.116E-03 0.717E-04 -.246E-03 0.618E+02 -.522E+02 -.211E+03 -.681E+02 0.574E+02 0.213E+03 0.626E+01 -.519E+01 -.228E+01 -.326E-04 0.235E-04 0.688E-04 0.382E+02 0.106E+02 -.403E+01 -.448E+02 -.122E+02 -.214E-01 0.663E+01 0.158E+01 0.402E+01 0.116E-03 0.717E-04 -.246E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.315E-04 0.482E-05 0.257E-03 -.332E+02 0.215E+02 -.596E+01 0.396E+02 -.242E+02 0.204E+01 -.635E+01 0.263E+01 0.389E+01 0.127E-03 -.357E-04 -.222E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.315E-04 0.482E-05 0.257E-03 -.332E+02 0.215E+02 -.596E+01 0.396E+02 -.242E+02 0.204E+01 -.635E+01 0.263E+01 0.389E+01 0.127E-03 -.357E-04 -.222E-03 ----------------------------------------------------------------------------------------------- -.430E+01 0.360E+02 0.151E+03 -.114E-12 -.366E-12 -.463E-11 0.428E+01 -.360E+02 -.151E+03 0.493E-02 0.302E-02 -.329E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24060 -0.11498 15.13233 0.002805 0.007874 -0.002157 3.36463 4.83532 15.13233 0.002805 0.007874 -0.002157 6.95954 9.13152 21.22799 0.000581 0.010511 0.004669 3.35430 4.18123 21.22799 0.000581 0.010511 0.004669 3.26136 8.19981 19.00693 0.009722 -0.008287 0.000688 3.80026 1.50904 12.62299 0.001665 -0.015274 -0.013028 6.86660 3.24952 19.00693 0.009722 -0.008287 0.000688 0.19502 6.45933 12.62299 0.001665 -0.015274 -0.013028 0.90002 2.46087 18.78346 -0.003580 -0.016256 0.003444 6.30029 7.38712 12.30146 0.011009 0.016195 0.013859 4.50526 7.41116 18.78346 -0.003580 -0.016256 0.003444 2.69506 2.43683 12.30146 0.011009 0.016195 0.013859 3.35221 8.75472 20.47503 -0.020725 -0.007063 0.012999 3.89053 0.34970 11.77084 0.007212 -0.013721 -0.017658 6.95744 3.80442 20.47503 -0.020725 -0.007063 0.012999 0.28529 5.30000 11.77084 0.007212 -0.013721 -0.017658 3.12230 9.34054 18.13059 -0.009023 -0.002624 0.006874 3.55864 0.99113 14.09387 0.003018 0.010023 0.022957 6.72754 4.39024 18.13059 -0.009023 -0.002624 0.006874 -0.04660 5.94143 14.09387 0.003018 0.010023 0.022957 2.09871 7.28112 18.96280 0.000598 0.007605 -0.001127 5.09778 2.28310 12.69560 -0.002665 0.008885 0.004006 5.70395 2.33082 18.96280 0.000598 0.007605 -0.001127 1.49254 7.23340 12.69560 -0.002665 0.008885 0.004006 1.11070 0.60147 16.57720 0.001647 0.007601 -0.002143 5.41672 8.79243 14.20562 0.000050 -0.004762 -0.021594 4.71593 5.55177 16.57720 0.001647 0.007601 -0.002143 1.81148 3.84213 14.20562 0.000050 -0.004762 -0.021594 1.84657 5.19745 16.62908 -0.000933 -0.015201 -0.003646 4.88282 4.59354 13.88933 0.005087 -0.001746 0.005205 5.45180 0.24716 16.62908 -0.000933 -0.015201 -0.003646 1.27759 9.54383 13.88933 0.005087 -0.001746 0.005205 0.51509 7.71522 15.87425 0.007654 0.007405 0.012989 6.70649 1.89160 14.62275 -0.001684 0.004495 0.008827 4.12032 2.76493 15.87425 0.007654 0.007405 0.012989 3.10125 6.84189 14.62275 -0.001684 0.004495 0.008827 1.28111 0.57462 20.65093 0.006976 0.021859 0.003742 1.27212 7.88794 22.01101 -0.001354 0.003769 -0.006728 4.88635 5.52492 20.65093 0.006976 0.021859 0.003742 4.87735 2.93764 22.01101 -0.001354 0.003769 -0.006728 1.78793 5.50955 20.77915 -0.000494 0.004474 0.001644 1.85472 2.90684 21.97956 -0.003354 0.010171 0.000161 5.39316 0.55926 20.77915 -0.000494 0.004474 0.001644 5.45996 7.85714 21.97956 -0.003354 0.010171 0.000161 3.45197 5.10559 23.16246 -0.002287 0.003608 -0.003782 3.31754 3.36242 19.40683 0.002012 0.004397 -0.003966 7.05721 0.15529 23.16246 -0.002287 0.003608 -0.003782 6.92277 8.31272 19.40683 0.002012 0.004397 -0.003966 0.93404 1.34154 17.18484 -0.002629 -0.002967 -0.007207 5.74419 8.25676 13.36910 -0.005332 0.012605 0.013625 4.53928 6.29184 17.18484 -0.002629 -0.002967 -0.007207 2.13895 3.30647 13.36910 -0.005332 0.012605 0.013625 1.83802 0.08630 16.97554 0.011908 0.000523 0.000771 4.72736 9.44368 13.91071 0.012235 -0.009638 0.005776 5.44325 5.03660 16.97554 0.011908 0.000523 0.000771 1.12213 4.49339 13.91071 0.012235 -0.009638 0.005776 1.11839 4.62083 16.33125 0.005811 0.001546 -0.003616 5.73384 5.12233 13.91639 0.002104 0.000645 0.002432 4.72362 9.57112 16.33125 0.005811 0.001546 -0.003616 2.12861 0.17203 13.91639 0.002104 0.000645 0.002432 1.47007 6.10620 16.52161 -0.006655 0.000316 0.008893 4.97415 3.83388 13.24105 0.007169 0.002710 -0.003701 5.07531 1.15590 16.52161 -0.006655 0.000316 0.008893 1.36891 8.78418 13.24105 0.007169 0.002710 -0.003701 1.39295 7.90963 15.46912 0.012509 -0.014103 0.010231 6.09917 2.00015 13.78641 0.005815 -0.004856 0.000733 4.99818 2.95933 15.46912 0.012509 -0.014103 0.010231 2.49394 6.95045 13.78641 0.005815 -0.004856 0.000733 0.15520 7.03214 15.17438 -0.001772 -0.010828 -0.016618 0.32503 2.37804 14.41557 0.003819 -0.004022 0.000253 3.76044 2.08184 15.17438 -0.001772 -0.010828 -0.016618 3.93026 7.32834 14.41557 0.003819 -0.004022 0.000253 1.12647 1.17298 19.85804 -0.007118 -0.003193 -0.011848 1.24536 6.95119 21.67660 -0.002117 -0.007106 -0.007731 4.73170 6.12328 19.85804 -0.007118 -0.003193 -0.011848 4.85060 2.00089 21.67660 -0.002117 -0.007106 -0.007731 2.10661 0.05137 20.45306 -0.005960 0.006160 0.002315 2.11464 8.20908 21.58458 -0.002096 -0.003529 -0.013853 5.71184 5.00166 20.45306 -0.005960 0.006160 0.002315 5.71987 3.25879 21.58458 -0.002096 -0.003529 -0.013853 0.97633 4.97004 20.55218 0.003187 -0.004737 0.004700 1.01137 3.20803 21.54813 -0.011426 -0.000412 0.001377 4.58156 0.01974 20.55218 0.003187 -0.004737 0.004700 4.61660 8.15833 21.54813 -0.011426 -0.000412 0.001377 1.95711 6.11191 19.96977 -0.002315 -0.013416 0.007954 1.86243 1.95583 21.70146 -0.011989 0.003846 -0.006036 5.56235 1.16161 19.96977 -0.002315 -0.013416 0.007954 5.46767 6.90612 21.70146 -0.011989 0.003846 -0.006036 2.72511 5.68589 23.44601 0.000378 0.010790 -0.005209 2.49523 3.15654 18.90213 -0.000596 -0.002613 -0.000656 6.33034 0.73559 23.44601 0.000378 0.010790 -0.005209 6.10046 8.10683 18.90213 -0.000596 -0.002613 -0.000656 -0.01380 -0.49267 23.87441 -0.013515 0.000815 -0.007154 0.50148 7.97899 18.91612 -0.005351 -0.002475 -0.001668 3.59144 4.45763 23.87441 -0.013515 0.000815 -0.007154 4.10672 3.02870 18.91612 -0.005351 -0.002475 -0.001668 ----------------------------------------------------------------------------------- total drift: -0.009799 -0.009047 -0.007295 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7703496752 eV energy without entropy= -504.7703496597 energy(sigma->0) = -504.77034967 d Force = 0.4458064E-03[ 0.284E-03, 0.608E-03] d Energy = 0.4587949E-03-0.130E-04 d Force =-0.7063220E+00[-0.707E+00,-0.706E+00] d Ewald =-0.7063219E+00-0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000459 1 .order -0.000446 -0.000608 -0.000284 (g-gl).g = 0.196E-02 g.g = 0.251E-02 gl.gl = 0.459E-02 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.157E-03 gamma = 0.42760 trial = 0.23609 opt step = 0.44317 (harmonic = 0.44317) maximal distance =0.00156250 next E = -504.770461 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5067141E-04 (-0.3679197E-02) number of electron 320.0000006 magnetization augmentation part 24.2942036 magnetization free energy = -0.499461099662E+03 energy without entropy= -0.499461099648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7863213E-04 (-0.9189767E-04) number of electron 320.0000006 magnetization augmentation part 24.2944183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 1.1098 free energy = -0.499461178294E+03 energy without entropy= -0.499461178281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1000436E-04 (-0.2455925E-05) number of electron 320.0000006 magnetization augmentation part 24.2943931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 0.9950 2.0651 free energy = -0.499461168290E+03 energy without entropy= -0.499461168277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6584269E-06 (-0.1939095E-05) number of electron 320.0000006 magnetization augmentation part 24.2943931 magnetization free energy = -0.499461167632E+03 energy without entropy= -0.499461167620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6228 2 -41.6228 3 -44.6090 4 -44.6090 5-100.0696 6 -96.0096 7-100.0696 8 -96.0096 9 -79.8362 10 -75.6722 11 -79.8362 12 -75.6722 13 -80.1708 14 -75.2782 15 -80.1708 16 -75.2782 17 -79.4016 18 -76.1544 19 -79.4016 20 -76.1544 21 -79.7550 22 -75.9145 23 -79.7550 24 -75.9145 25 -78.5402 26 -77.0653 27 -78.5402 28 -77.0653 29 -78.3846 30 -76.6460 31 -78.3846 32 -76.6460 33 -77.5444 34 -77.2629 35 -77.5444 36 -77.2629 37 -80.7494 38 -80.7672 39 -80.7494 40 -80.7672 41 -80.6863 42 -80.5627 43 -80.6863 44 -80.5627 45 -81.6620 46 -79.8872 47 -81.6620 48 -79.8872 49 -42.4713 50 -39.3599 51 -42.4713 52 -39.3599 53 -42.3281 54 -40.4874 55 -42.3281 56 -40.4874 57 -42.2781 58 -39.8261 59 -42.2781 60 -39.8261 61 -41.8091 62 -39.7421 63 -41.8091 64 -39.7421 65 -41.3682 66 -39.7061 67 -41.3682 68 -39.7061 69 -40.0235 70 -40.9852 71 -40.0235 72 -40.9852 73 -43.7806 74 -44.1928 75 -43.7806 76 -44.1928 77 -44.0874 78 -44.1773 79 -44.0874 80 -44.1773 81 -43.9980 82 -44.0862 83 -43.9980 84 -44.0862 85 -43.4236 86 -44.0490 87 -43.4236 88 -44.0490 89 -45.5270 90 -43.2683 91 -45.5270 92 -43.2683 93 -45.4801 94 -43.2347 95 -45.4801 96 -43.2347 E-fermi : -1.7148 XC(G=0): -4.2398 alpha+bet : -3.1374 Fermi energy: -1.7148076491 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5179 2.00000 2 -28.5000 2.00000 3 -26.3648 2.00000 4 -26.3556 2.00000 5 -25.7230 2.00000 6 -25.6303 2.00000 7 -25.5182 2.00000 8 -25.4420 2.00000 9 -25.4135 2.00000 10 -25.1848 2.00000 11 -25.0617 2.00000 12 -25.0176 2.00000 13 -24.6117 2.00000 14 -24.6037 2.00000 15 -24.4184 2.00000 16 -24.3961 2.00000 17 -24.3787 2.00000 18 -24.3581 2.00000 19 -24.3125 2.00000 20 -24.3026 2.00000 21 -24.1367 2.00000 22 -24.0318 2.00000 23 -23.3016 2.00000 24 -23.2777 2.00000 25 -23.1163 2.00000 26 -23.1146 2.00000 27 -22.1663 2.00000 28 -22.1661 2.00000 29 -21.8113 2.00000 30 -21.8024 2.00000 31 -21.5978 2.00000 32 -21.5144 2.00000 33 -21.2992 2.00000 34 -21.1868 2.00000 35 -20.3552 2.00000 36 -20.2951 2.00000 37 -20.2632 2.00000 38 -20.2328 2.00000 39 -20.0885 2.00000 40 -20.0105 2.00000 41 -14.8320 2.00000 42 -14.4348 2.00000 43 -14.2272 2.00000 44 -14.2044 2.00000 45 -13.8472 2.00000 46 -13.7260 2.00000 47 -13.4625 2.00000 48 -13.1374 2.00000 49 -12.9721 2.00000 50 -12.8515 2.00000 51 -12.8436 2.00000 52 -12.7980 2.00000 53 -12.6016 2.00000 54 -12.5744 2.00000 55 -12.0671 2.00000 56 -11.8413 2.00000 57 -11.7585 2.00000 58 -11.6157 2.00000 59 -11.5599 2.00000 60 -11.3412 2.00000 61 -11.3101 2.00000 62 -11.2143 2.00000 63 -11.0001 2.00000 64 -10.8146 2.00000 65 -10.8032 2.00000 66 -10.7298 2.00000 67 -10.6737 2.00000 68 -10.6721 2.00000 69 -10.5844 2.00000 70 -10.4586 2.00000 71 -10.4071 2.00000 72 -10.2163 2.00000 73 -10.1726 2.00000 74 -10.0538 2.00000 75 -10.0326 2.00000 76 -10.0168 2.00000 77 -9.9657 2.00000 78 -9.7656 2.00000 79 -9.7451 2.00000 80 -9.7422 2.00000 81 -9.7232 2.00000 82 -9.6091 2.00000 83 -9.5959 2.00000 84 -9.4766 2.00000 85 -9.1709 2.00000 86 -8.8727 2.00000 87 -8.7082 2.00000 88 -8.6920 2.00000 89 -8.5054 2.00000 90 -8.4877 2.00000 91 -8.4791 2.00000 92 -8.3555 2.00000 93 -8.3496 2.00000 94 -8.3195 2.00000 95 -8.1974 2.00000 96 -8.1390 2.00000 97 -8.0895 2.00000 98 -8.0564 2.00000 99 -7.9637 2.00000 100 -7.9619 2.00000 101 -7.9068 2.00000 102 -7.8985 2.00000 103 -7.8803 2.00000 104 -7.8323 2.00000 105 -7.8082 2.00000 106 -7.7901 2.00000 107 -7.7455 2.00000 108 -7.7300 2.00000 109 -7.7142 2.00000 110 -7.5266 2.00000 111 -7.4899 2.00000 112 -7.4510 2.00000 113 -7.4488 2.00000 114 -7.2987 2.00000 115 -7.1209 2.00000 116 -6.9290 2.00000 117 -6.7984 2.00000 118 -6.7627 2.00000 119 -6.7423 2.00000 120 -6.7053 2.00000 121 -6.6961 2.00000 122 -6.6703 2.00000 123 -6.4687 2.00000 124 -6.4639 2.00000 125 -6.3266 2.00000 126 -6.3125 2.00000 127 -6.2221 2.00000 128 -6.2191 2.00000 129 -6.1703 2.00000 130 -6.0312 2.00000 131 -6.0240 2.00000 132 -5.9664 2.00000 133 -5.3706 2.00000 134 -5.2954 2.00000 135 -5.2863 2.00000 136 -5.1879 2.00000 137 -5.0161 2.00000 138 -4.9535 2.00000 139 -4.8198 2.00000 140 -4.7394 2.00000 141 -4.4797 2.00000 142 -4.4662 2.00000 143 -4.4048 2.00000 144 -4.2635 2.00000 145 -4.2515 2.00000 146 -4.1302 2.00000 147 -3.9091 2.00000 148 -3.8826 2.00000 149 -3.7927 2.00000 150 -3.7799 2.00000 151 -3.6821 2.00000 152 -3.6597 2.00000 153 -3.5600 2.00000 154 -3.4182 2.00000 155 -2.4411 2.00000 156 -2.3804 2.00000 157 -2.2269 2.00000 158 -2.1244 2.00000 159 -1.9291 2.00000 160 -1.9028 2.00000 161 -1.5305 0.00000 162 -0.3256 0.00000 163 -0.0138 0.00000 164 0.3419 0.00000 165 1.0379 0.00000 166 1.2388 0.00000 167 1.4758 0.00000 168 1.8342 0.00000 169 1.9392 0.00000 170 1.9740 0.00000 171 1.9886 0.00000 172 2.2098 0.00000 173 2.4499 0.00000 174 2.5097 0.00000 175 2.6973 0.00000 176 2.7725 0.00000 177 2.8489 0.00000 178 2.9553 0.00000 179 2.9768 0.00000 180 3.0014 0.00000 181 3.0026 0.00000 182 3.1635 0.00000 183 3.1711 0.00000 184 3.2680 0.00000 185 3.3396 0.00000 186 3.4992 0.00000 187 3.5693 0.00000 188 3.7345 0.00000 189 3.7521 0.00000 190 3.7598 0.00000 191 3.8105 0.00000 192 3.9445 0.00000 193 4.1175 0.00000 194 4.1329 0.00000 195 4.1617 0.00000 196 4.2116 0.00000 197 4.2947 0.00000 198 4.4670 0.00000 199 4.4919 0.00000 200 4.6191 0.00000 201 4.7116 0.00000 202 4.9038 0.00000 203 4.9506 0.00000 204 5.0152 0.00000 205 5.1824 0.00000 206 5.2288 0.00000 207 5.2765 0.00000 208 5.2925 0.00000 209 5.3367 0.00000 210 5.3411 0.00000 211 5.4617 0.00000 212 5.4851 0.00000 213 5.5632 0.00000 214 5.5895 0.00000 215 5.6499 0.00000 216 5.6637 0.00000 217 5.7087 0.00000 218 5.7908 0.00000 219 5.8057 0.00000 220 5.8817 0.00000 221 5.8933 0.00000 222 5.9475 0.00000 223 5.9743 0.00000 224 6.0517 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5113 2.00000 2 -28.5023 2.00000 3 -26.3621 2.00000 4 -26.3575 2.00000 5 -25.7044 2.00000 6 -25.6595 2.00000 7 -25.4972 2.00000 8 -25.4604 2.00000 9 -25.3672 2.00000 10 -25.2533 2.00000 11 -25.0552 2.00000 12 -25.0344 2.00000 13 -24.6689 2.00000 14 -24.6556 2.00000 15 -24.4223 2.00000 16 -24.4119 2.00000 17 -24.4084 2.00000 18 -24.4008 2.00000 19 -24.2038 2.00000 20 -24.1704 2.00000 21 -24.1137 2.00000 22 -24.0349 2.00000 23 -23.2967 2.00000 24 -23.2847 2.00000 25 -23.1159 2.00000 26 -23.1151 2.00000 27 -22.1633 2.00000 28 -22.1630 2.00000 29 -21.8389 2.00000 30 -21.8375 2.00000 31 -21.5537 2.00000 32 -21.5113 2.00000 33 -21.2622 2.00000 34 -21.2093 2.00000 35 -20.3360 2.00000 36 -20.3009 2.00000 37 -20.2692 2.00000 38 -20.2588 2.00000 39 -20.0625 2.00000 40 -20.0238 2.00000 41 -14.8086 2.00000 42 -14.6327 2.00000 43 -14.2222 2.00000 44 -14.2102 2.00000 45 -13.8562 2.00000 46 -13.7783 2.00000 47 -13.3180 2.00000 48 -13.2740 2.00000 49 -13.0857 2.00000 50 -13.0139 2.00000 51 -12.7853 2.00000 52 -12.7543 2.00000 53 -12.5815 2.00000 54 -12.5121 2.00000 55 -11.9750 2.00000 56 -11.9165 2.00000 57 -11.5830 2.00000 58 -11.5095 2.00000 59 -11.4696 2.00000 60 -11.2807 2.00000 61 -11.2539 2.00000 62 -11.2121 2.00000 63 -10.9591 2.00000 64 -10.8409 2.00000 65 -10.8062 2.00000 66 -10.7544 2.00000 67 -10.7093 2.00000 68 -10.6331 2.00000 69 -10.5751 2.00000 70 -10.4824 2.00000 71 -10.2858 2.00000 72 -10.2122 2.00000 73 -10.1129 2.00000 74 -10.0689 2.00000 75 -10.0346 2.00000 76 -9.9840 2.00000 77 -9.9673 2.00000 78 -9.9545 2.00000 79 -9.7594 2.00000 80 -9.7428 2.00000 81 -9.6814 2.00000 82 -9.5775 2.00000 83 -9.5535 2.00000 84 -9.4520 2.00000 85 -9.1159 2.00000 86 -8.8738 2.00000 87 -8.8005 2.00000 88 -8.7076 2.00000 89 -8.5685 2.00000 90 -8.5433 2.00000 91 -8.3967 2.00000 92 -8.3666 2.00000 93 -8.3123 2.00000 94 -8.2776 2.00000 95 -8.1950 2.00000 96 -8.1130 2.00000 97 -8.0831 2.00000 98 -8.0655 2.00000 99 -8.0458 2.00000 100 -8.0296 2.00000 101 -8.0069 2.00000 102 -7.9686 2.00000 103 -7.9271 2.00000 104 -7.8260 2.00000 105 -7.8015 2.00000 106 -7.7497 2.00000 107 -7.7205 2.00000 108 -7.7024 2.00000 109 -7.6502 2.00000 110 -7.5134 2.00000 111 -7.4909 2.00000 112 -7.4772 2.00000 113 -7.4314 2.00000 114 -7.4269 2.00000 115 -7.0622 2.00000 116 -7.0219 2.00000 117 -6.8206 2.00000 118 -6.8031 2.00000 119 -6.7217 2.00000 120 -6.7033 2.00000 121 -6.6624 2.00000 122 -6.6146 2.00000 123 -6.4027 2.00000 124 -6.3868 2.00000 125 -6.3322 2.00000 126 -6.3231 2.00000 127 -6.2747 2.00000 128 -6.1942 2.00000 129 -6.1703 2.00000 130 -6.1511 2.00000 131 -6.0818 2.00000 132 -6.0587 2.00000 133 -5.3640 2.00000 134 -5.3269 2.00000 135 -5.2847 2.00000 136 -5.1998 2.00000 137 -4.9939 2.00000 138 -4.9559 2.00000 139 -4.8043 2.00000 140 -4.7706 2.00000 141 -4.4807 2.00000 142 -4.4724 2.00000 143 -4.3487 2.00000 144 -4.2943 2.00000 145 -4.2556 2.00000 146 -4.2068 2.00000 147 -3.9232 2.00000 148 -3.9158 2.00000 149 -3.7651 2.00000 150 -3.7527 2.00000 151 -3.6819 2.00000 152 -3.6810 2.00000 153 -3.5137 2.00000 154 -3.4434 2.00000 155 -2.4117 2.00000 156 -2.3831 2.00000 157 -2.1976 2.00000 158 -2.1469 2.00000 159 -1.9299 2.00000 160 -1.9175 2.00000 161 -1.1831 0.00000 162 -0.4684 0.00000 163 0.3293 0.00000 164 0.3944 0.00000 165 0.7575 0.00000 166 1.1342 0.00000 167 1.5222 0.00000 168 1.5920 0.00000 169 1.7664 0.00000 170 1.8550 0.00000 171 2.1812 0.00000 172 2.3444 0.00000 173 2.4529 0.00000 174 2.4822 0.00000 175 2.5953 0.00000 176 2.7250 0.00000 177 2.7598 0.00000 178 2.9223 0.00000 179 3.0606 0.00000 180 3.0911 0.00000 181 3.1481 0.00000 182 3.1607 0.00000 183 3.2833 0.00000 184 3.3700 0.00000 185 3.3765 0.00000 186 3.4807 0.00000 187 3.5235 0.00000 188 3.7068 0.00000 189 3.7504 0.00000 190 3.8364 0.00000 191 3.8883 0.00000 192 4.0487 0.00000 193 4.1669 0.00000 194 4.1995 0.00000 195 4.2622 0.00000 196 4.3732 0.00000 197 4.4730 0.00000 198 4.5254 0.00000 199 4.5974 0.00000 200 4.6429 0.00000 201 4.7898 0.00000 202 4.8063 0.00000 203 4.8795 0.00000 204 4.9705 0.00000 205 4.9938 0.00000 206 5.1137 0.00000 207 5.1448 0.00000 208 5.1974 0.00000 209 5.3053 0.00000 210 5.4172 0.00000 211 5.4183 0.00000 212 5.5131 0.00000 213 5.5169 0.00000 214 5.5374 0.00000 215 5.6334 0.00000 216 5.6471 0.00000 217 5.7491 0.00000 218 5.7868 0.00000 219 5.8055 0.00000 220 5.8417 0.00000 221 5.9176 0.00000 222 5.9289 0.00000 223 6.0064 0.00000 224 6.0321 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5090 2.00000 2 -28.5090 2.00000 3 -26.3601 2.00000 4 -26.3601 2.00000 5 -25.6713 2.00000 6 -25.6713 2.00000 7 -25.5366 2.00000 8 -25.5366 2.00000 9 -25.2170 2.00000 10 -25.2170 2.00000 11 -25.0761 2.00000 12 -25.0761 2.00000 13 -24.6060 2.00000 14 -24.6060 2.00000 15 -24.4074 2.00000 16 -24.4074 2.00000 17 -24.3678 2.00000 18 -24.3678 2.00000 19 -24.3088 2.00000 20 -24.3088 2.00000 21 -24.0795 2.00000 22 -24.0795 2.00000 23 -23.2901 2.00000 24 -23.2901 2.00000 25 -23.1155 2.00000 26 -23.1155 2.00000 27 -22.1662 2.00000 28 -22.1662 2.00000 29 -21.8083 2.00000 30 -21.8083 2.00000 31 -21.5537 2.00000 32 -21.5537 2.00000 33 -21.2475 2.00000 34 -21.2475 2.00000 35 -20.3210 2.00000 36 -20.3210 2.00000 37 -20.2473 2.00000 38 -20.2473 2.00000 39 -20.0506 2.00000 40 -20.0506 2.00000 41 -14.6855 2.00000 42 -14.6855 2.00000 43 -14.2167 2.00000 44 -14.2167 2.00000 45 -13.6176 2.00000 46 -13.6176 2.00000 47 -13.4238 2.00000 48 -13.4238 2.00000 49 -12.9162 2.00000 50 -12.9162 2.00000 51 -12.8274 2.00000 52 -12.8274 2.00000 53 -12.6286 2.00000 54 -12.6286 2.00000 55 -11.9055 2.00000 56 -11.9055 2.00000 57 -11.6243 2.00000 58 -11.6243 2.00000 59 -11.4745 2.00000 60 -11.4745 2.00000 61 -11.2885 2.00000 62 -11.2885 2.00000 63 -10.8871 2.00000 64 -10.8871 2.00000 65 -10.7609 2.00000 66 -10.7609 2.00000 67 -10.7331 2.00000 68 -10.7331 2.00000 69 -10.5774 2.00000 70 -10.5774 2.00000 71 -10.2752 2.00000 72 -10.2752 2.00000 73 -10.0910 2.00000 74 -10.0910 2.00000 75 -10.0119 2.00000 76 -10.0119 2.00000 77 -9.8336 2.00000 78 -9.8336 2.00000 79 -9.7196 2.00000 80 -9.7196 2.00000 81 -9.6920 2.00000 82 -9.6920 2.00000 83 -9.5675 2.00000 84 -9.5675 2.00000 85 -8.9860 2.00000 86 -8.9860 2.00000 87 -8.6970 2.00000 88 -8.6970 2.00000 89 -8.5110 2.00000 90 -8.5110 2.00000 91 -8.4435 2.00000 92 -8.4435 2.00000 93 -8.3287 2.00000 94 -8.3287 2.00000 95 -8.1422 2.00000 96 -8.1422 2.00000 97 -8.0680 2.00000 98 -8.0680 2.00000 99 -8.0154 2.00000 100 -8.0154 2.00000 101 -7.9359 2.00000 102 -7.9359 2.00000 103 -7.8444 2.00000 104 -7.8444 2.00000 105 -7.7512 2.00000 106 -7.7512 2.00000 107 -7.7208 2.00000 108 -7.7208 2.00000 109 -7.5471 2.00000 110 -7.5471 2.00000 111 -7.4825 2.00000 112 -7.4825 2.00000 113 -7.4222 2.00000 114 -7.4222 2.00000 115 -7.0719 2.00000 116 -7.0719 2.00000 117 -6.8645 2.00000 118 -6.8645 2.00000 119 -6.7015 2.00000 120 -6.7015 2.00000 121 -6.6574 2.00000 122 -6.6574 2.00000 123 -6.4246 2.00000 124 -6.4246 2.00000 125 -6.2959 2.00000 126 -6.2959 2.00000 127 -6.1983 2.00000 128 -6.1983 2.00000 129 -6.1371 2.00000 130 -6.1371 2.00000 131 -6.0021 2.00000 132 -6.0021 2.00000 133 -5.3042 2.00000 134 -5.3042 2.00000 135 -5.2324 2.00000 136 -5.2324 2.00000 137 -5.0004 2.00000 138 -5.0004 2.00000 139 -4.7751 2.00000 140 -4.7751 2.00000 141 -4.4603 2.00000 142 -4.4603 2.00000 143 -4.3090 2.00000 144 -4.3090 2.00000 145 -4.2396 2.00000 146 -4.2396 2.00000 147 -3.9135 2.00000 148 -3.9135 2.00000 149 -3.7545 2.00000 150 -3.7545 2.00000 151 -3.6998 2.00000 152 -3.6998 2.00000 153 -3.4817 2.00000 154 -3.4817 2.00000 155 -2.4022 2.00000 156 -2.4022 2.00000 157 -2.1752 2.00000 158 -2.1752 2.00000 159 -1.9220 2.00000 160 -1.9220 2.00000 161 -1.1113 0.00000 162 -1.1113 0.00000 163 0.3993 0.00000 164 0.3993 0.00000 165 1.2215 0.00000 166 1.2215 0.00000 167 1.5689 0.00000 168 1.5689 0.00000 169 1.8721 0.00000 170 1.8721 0.00000 171 2.1365 0.00000 172 2.1365 0.00000 173 2.4559 0.00000 174 2.4559 0.00000 175 2.6418 0.00000 176 2.6418 0.00000 177 2.9068 0.00000 178 2.9068 0.00000 179 3.0233 0.00000 180 3.0233 0.00000 181 3.1107 0.00000 182 3.1107 0.00000 183 3.2392 0.00000 184 3.2392 0.00000 185 3.3845 0.00000 186 3.3845 0.00000 187 3.5903 0.00000 188 3.5903 0.00000 189 3.7428 0.00000 190 3.7428 0.00000 191 3.9442 0.00000 192 3.9442 0.00000 193 4.2836 0.00000 194 4.2836 0.00000 195 4.4105 0.00000 196 4.4105 0.00000 197 4.4994 0.00000 198 4.4994 0.00000 199 4.6044 0.00000 200 4.6044 0.00000 201 4.7573 0.00000 202 4.7573 0.00000 203 4.9575 0.00000 204 4.9575 0.00000 205 5.0000 0.00000 206 5.0000 0.00000 207 5.1763 0.00000 208 5.1763 0.00000 209 5.1830 0.00000 210 5.1830 0.00000 211 5.4203 0.00000 212 5.4203 0.00000 213 5.5401 0.00000 214 5.5401 0.00000 215 5.6038 0.00000 216 5.6038 0.00000 217 5.6777 0.00000 218 5.6777 0.00000 219 5.8098 0.00000 220 5.8098 0.00000 221 5.9049 0.00000 222 5.9049 0.00000 223 5.9320 0.00000 224 5.9320 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.5066 2.00000 3 -26.3610 2.00000 4 -26.3585 2.00000 5 -25.6679 2.00000 6 -25.6496 2.00000 7 -25.5629 2.00000 8 -25.5493 2.00000 9 -25.2140 2.00000 10 -25.1983 2.00000 11 -25.0937 2.00000 12 -25.0903 2.00000 13 -24.6729 2.00000 14 -24.6698 2.00000 15 -24.4198 2.00000 16 -24.4079 2.00000 17 -24.4059 2.00000 18 -24.4052 2.00000 19 -24.1914 2.00000 20 -24.1879 2.00000 21 -24.0684 2.00000 22 -24.0670 2.00000 23 -23.2977 2.00000 24 -23.2832 2.00000 25 -23.1173 2.00000 26 -23.1146 2.00000 27 -22.1656 2.00000 28 -22.1608 2.00000 29 -21.8460 2.00000 30 -21.8359 2.00000 31 -21.5411 2.00000 32 -21.5097 2.00000 33 -21.2673 2.00000 34 -21.2129 2.00000 35 -20.3366 2.00000 36 -20.3036 2.00000 37 -20.2626 2.00000 38 -20.2620 2.00000 39 -20.0689 2.00000 40 -20.0171 2.00000 41 -14.7648 2.00000 42 -14.7115 2.00000 43 -14.2260 2.00000 44 -14.2075 2.00000 45 -13.7258 2.00000 46 -13.7204 2.00000 47 -13.4202 2.00000 48 -13.3402 2.00000 49 -13.0861 2.00000 50 -13.0416 2.00000 51 -12.8155 2.00000 52 -12.7443 2.00000 53 -12.5604 2.00000 54 -12.5530 2.00000 55 -11.8517 2.00000 56 -11.7651 2.00000 57 -11.6672 2.00000 58 -11.6398 2.00000 59 -11.4328 2.00000 60 -11.3215 2.00000 61 -11.2885 2.00000 62 -11.1270 2.00000 63 -10.9611 2.00000 64 -10.8627 2.00000 65 -10.7907 2.00000 66 -10.7825 2.00000 67 -10.7261 2.00000 68 -10.6508 2.00000 69 -10.6013 2.00000 70 -10.4523 2.00000 71 -10.2288 2.00000 72 -10.2236 2.00000 73 -10.0824 2.00000 74 -10.0807 2.00000 75 -10.0252 2.00000 76 -9.9763 2.00000 77 -9.9672 2.00000 78 -9.9328 2.00000 79 -9.7234 2.00000 80 -9.6839 2.00000 81 -9.6686 2.00000 82 -9.6628 2.00000 83 -9.5453 2.00000 84 -9.5282 2.00000 85 -9.0666 2.00000 86 -9.0090 2.00000 87 -8.7491 2.00000 88 -8.7348 2.00000 89 -8.6118 2.00000 90 -8.5535 2.00000 91 -8.3971 2.00000 92 -8.3770 2.00000 93 -8.2903 2.00000 94 -8.2730 2.00000 95 -8.1604 2.00000 96 -8.1540 2.00000 97 -8.1042 2.00000 98 -8.0874 2.00000 99 -8.0320 2.00000 100 -8.0225 2.00000 101 -7.9737 2.00000 102 -7.9618 2.00000 103 -7.8834 2.00000 104 -7.8385 2.00000 105 -7.7720 2.00000 106 -7.7501 2.00000 107 -7.6636 2.00000 108 -7.6525 2.00000 109 -7.5642 2.00000 110 -7.5576 2.00000 111 -7.5321 2.00000 112 -7.4568 2.00000 113 -7.4331 2.00000 114 -7.3787 2.00000 115 -7.1588 2.00000 116 -7.0252 2.00000 117 -6.9629 2.00000 118 -6.7504 2.00000 119 -6.7235 2.00000 120 -6.7071 2.00000 121 -6.6485 2.00000 122 -6.6389 2.00000 123 -6.4460 2.00000 124 -6.3738 2.00000 125 -6.3424 2.00000 126 -6.2646 2.00000 127 -6.2489 2.00000 128 -6.2121 2.00000 129 -6.1712 2.00000 130 -6.1530 2.00000 131 -6.0716 2.00000 132 -6.0598 2.00000 133 -5.3893 2.00000 134 -5.3056 2.00000 135 -5.2764 2.00000 136 -5.1744 2.00000 137 -5.0048 2.00000 138 -4.9265 2.00000 139 -4.8120 2.00000 140 -4.8100 2.00000 141 -4.5122 2.00000 142 -4.4014 2.00000 143 -4.3657 2.00000 144 -4.3143 2.00000 145 -4.2337 2.00000 146 -4.2137 2.00000 147 -3.9239 2.00000 148 -3.9093 2.00000 149 -3.8107 2.00000 150 -3.7228 2.00000 151 -3.6925 2.00000 152 -3.6920 2.00000 153 -3.4931 2.00000 154 -3.4417 2.00000 155 -2.4209 2.00000 156 -2.3830 2.00000 157 -2.2060 2.00000 158 -2.1332 2.00000 159 -1.9306 2.00000 160 -1.9124 2.00000 161 -0.9202 0.00000 162 -0.7650 0.00000 163 0.1898 0.00000 164 0.3036 0.00000 165 0.9043 0.00000 166 1.0705 0.00000 167 1.5486 0.00000 168 1.6741 0.00000 169 2.0498 0.00000 170 2.0839 0.00000 171 2.0976 0.00000 172 2.2792 0.00000 173 2.4871 0.00000 174 2.5352 0.00000 175 2.6300 0.00000 176 2.6774 0.00000 177 2.8425 0.00000 178 2.8972 0.00000 179 2.9898 0.00000 180 3.1161 0.00000 181 3.1521 0.00000 182 3.1628 0.00000 183 3.2396 0.00000 184 3.2623 0.00000 185 3.3402 0.00000 186 3.4083 0.00000 187 3.5991 0.00000 188 3.6296 0.00000 189 3.6944 0.00000 190 3.7167 0.00000 191 3.8710 0.00000 192 3.9037 0.00000 193 4.1692 0.00000 194 4.1714 0.00000 195 4.3276 0.00000 196 4.3868 0.00000 197 4.4657 0.00000 198 4.4842 0.00000 199 4.6568 0.00000 200 4.6895 0.00000 201 4.8063 0.00000 202 4.8424 0.00000 203 4.8653 0.00000 204 4.9826 0.00000 205 5.0092 0.00000 206 5.0117 0.00000 207 5.0535 0.00000 208 5.1996 0.00000 209 5.2578 0.00000 210 5.3641 0.00000 211 5.4036 0.00000 212 5.4900 0.00000 213 5.5929 0.00000 214 5.6003 0.00000 215 5.6610 0.00000 216 5.6617 0.00000 217 5.6813 0.00000 218 5.7236 0.00000 219 5.7812 0.00000 220 5.8272 0.00000 221 5.8746 0.00000 222 5.8837 0.00000 223 5.9275 0.00000 224 6.0205 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289202 Edisp (eV): -5.30933 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78652.06226 79031.65968-85559.83070 -392.12160 380.83281 323.47496 Hartree 83427.06531 83756.82092-77800.13010 -201.16345 190.36897 187.41719 E(xc) -1470.69424 -1470.13833 -1473.84731 -0.91949 0.99363 0.89356 Local ************************158994.14997 557.80058 -534.85334 -483.62634 n-local -842.96172 -835.67157 -856.87384 -3.06179 0.71565 1.00904 augment 207.06997 208.91418 220.01702 2.26674 -2.34501 -1.67594 Kinetic 6067.24794 6080.63633 6266.42131 37.63460 -35.21526 -28.71447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68750 -6.43782 -5.84088 0.07106 -0.13468 -0.00007 ------------------------------------------------------------------------------------- Total 3.29918 1.18305 -3.19590 0.50664 0.36277 -1.22207 in kB 2.84786 1.02121 -2.75871 0.43734 0.31315 -1.05489 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.336E+01 0.163E+01 0.145E+03 -.281E+01 -.109E+01 -.146E+03 -.539E+00 -.555E+00 0.149E+01 -.340E-03 0.476E-04 -.285E-03 0.336E+01 0.163E+01 0.145E+03 -.281E+01 -.109E+01 -.146E+03 -.539E+00 -.555E+00 0.149E+01 -.340E-03 0.476E-04 -.285E-03 0.432E-02 0.462E+00 -.279E+03 -.244E+00 -.107E+01 0.278E+03 0.239E+00 0.627E+00 0.112E+01 0.127E-03 0.138E-03 -.361E-03 0.432E-02 0.462E+00 -.279E+03 -.244E+00 -.107E+01 0.278E+03 0.239E+00 0.627E+00 0.112E+01 0.127E-03 0.138E-03 -.361E-03 -.941E+01 -.683E+01 -.288E+03 0.809E+01 0.832E+01 0.282E+03 0.133E+01 -.150E+01 0.593E+01 -.521E-03 -.101E-02 -.407E-03 0.502E+01 0.174E+01 0.991E+03 -.624E+01 -.468E+01 -.998E+03 0.122E+01 0.296E+01 0.613E+01 0.638E-03 -.333E-03 -.654E-03 -.941E+01 -.683E+01 -.288E+03 0.809E+01 0.832E+01 0.282E+03 0.133E+01 -.150E+01 0.593E+01 -.521E-03 -.101E-02 -.407E-03 0.502E+01 0.174E+01 0.991E+03 -.624E+01 -.468E+01 -.998E+03 0.122E+01 0.296E+01 0.613E+01 0.638E-03 -.333E-03 -.654E-03 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.992E+01 -.154E-02 0.465E-03 0.249E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.535E-02 0.355E-02 -.167E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.992E+01 -.154E-02 0.465E-03 0.249E-03 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.535E-02 0.355E-02 -.167E-02 -.154E+02 -.893E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.196E+01 -.109E+02 -.304E+02 0.567E-03 -.155E-02 -.921E-03 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.277E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 0.136E-03 -.407E-03 0.389E-03 -.154E+02 -.893E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.196E+01 -.109E+02 -.304E+02 0.567E-03 -.155E-02 -.921E-03 -.158E+02 0.234E+03 0.125E+04 0.190E+02 -.277E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 0.136E-03 -.407E-03 0.389E-03 0.799E+01 -.202E+03 0.364E+02 -.105E+02 0.242E+03 -.673E+02 0.247E+01 -.408E+02 0.309E+02 0.685E-03 -.812E-03 -.851E-03 0.600E+02 0.981E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.480E+01 0.132E+02 -.295E+02 -.630E-03 -.344E-02 0.100E-02 0.799E+01 -.202E+03 0.364E+02 -.105E+02 0.242E+03 -.673E+02 0.247E+01 -.408E+02 0.309E+02 0.685E-03 -.812E-03 -.851E-03 0.600E+02 0.981E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.480E+01 0.132E+02 -.295E+02 -.630E-03 -.344E-02 0.100E-02 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 -.472E-03 -.116E-02 -.948E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.723E+01 0.865E-02 0.284E-02 -.975E-03 0.174E+03 0.145E+03 -.238E+03 -.208E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 -.472E-03 -.116E-02 -.948E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.723E+01 0.865E-02 0.284E-02 -.975E-03 -.472E+01 -.158E+02 0.194E+03 -.110E+02 0.967E+01 -.228E+03 0.157E+02 0.617E+01 0.345E+02 0.566E-03 -.960E-03 -.929E-03 0.159E+02 0.292E+02 0.593E+03 -.677E+01 -.404E+02 -.567E+03 -.911E+01 0.112E+02 -.266E+02 -.224E-03 -.496E-03 -.237E-02 -.472E+01 -.158E+02 0.194E+03 -.110E+02 0.967E+01 -.228E+03 0.157E+02 0.617E+01 0.345E+02 0.566E-03 -.960E-03 -.929E-03 0.159E+02 0.292E+02 0.593E+03 -.677E+01 -.404E+02 -.567E+03 -.911E+01 0.112E+02 -.266E+02 -.224E-03 -.496E-03 -.237E-02 -.375E+02 0.403E+02 0.941E+02 0.735E+02 -.494E+02 -.751E+02 -.360E+02 0.915E+01 -.190E+02 0.283E-03 -.220E-02 -.112E-02 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.226E+02 -.698E+01 -.119E+02 0.267E-02 0.622E-03 -.345E-03 -.375E+02 0.403E+02 0.941E+02 0.735E+02 -.494E+02 -.751E+02 -.360E+02 0.915E+01 -.190E+02 0.283E-03 -.220E-02 -.112E-02 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.226E+02 -.698E+01 -.119E+02 0.267E-02 0.622E-03 -.345E-03 0.549E+02 -.286E+02 0.169E+03 -.751E+02 0.373E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 0.125E-02 0.122E-02 -.256E-03 -.577E+02 -.880E+01 0.522E+03 0.442E+02 -.434E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.527E-04 0.898E-03 -.106E-02 0.549E+02 -.286E+02 0.169E+03 -.751E+02 0.373E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 0.125E-02 0.122E-02 -.256E-03 -.577E+02 -.880E+01 0.522E+03 0.442E+02 -.434E+01 -.496E+03 0.134E+02 0.131E+02 -.265E+02 0.527E-04 0.898E-03 -.106E-02 0.442E+01 -.808E+01 -.754E+03 -.221E+02 0.920E+01 0.782E+03 0.177E+02 -.111E+01 -.281E+02 -.300E-02 0.271E-02 -.170E-02 0.309E+02 0.803E+01 -.108E+04 -.520E+02 0.827E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.283E-03 -.104E-02 -.759E-03 0.442E+01 -.808E+01 -.754E+03 -.221E+02 0.920E+01 0.782E+03 0.177E+02 -.111E+01 -.281E+02 -.300E-02 0.271E-02 -.170E-02 0.309E+02 0.803E+01 -.108E+04 -.520E+02 0.827E+01 0.111E+04 0.212E+02 -.163E+02 -.277E+02 0.283E-03 -.104E-02 -.759E-03 0.189E+01 0.134E+01 -.787E+03 0.146E+02 0.105E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.639E-03 0.161E-02 -.180E-02 -.322E+02 0.988E+01 -.108E+04 0.541E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.109E-02 0.159E-03 -.845E-03 0.189E+01 0.134E+01 -.787E+03 0.146E+02 0.105E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.639E-03 0.161E-02 -.180E-02 -.322E+02 0.988E+01 -.108E+04 0.541E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 -.109E-02 0.159E-03 -.845E-03 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.399E+02 0.106E+04 -.248E+02 -.578E+01 0.336E+02 -.122E-02 0.164E-02 0.175E-03 0.591E+01 -.895E+01 -.396E+03 -.476E+01 0.238E+02 0.421E+03 -.115E+01 -.149E+02 -.248E+02 0.675E-03 0.786E-03 -.134E-02 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.399E+02 0.106E+04 -.248E+02 -.578E+01 0.336E+02 -.122E-02 0.164E-02 0.175E-03 0.591E+01 -.895E+01 -.396E+03 -.476E+01 0.238E+02 0.421E+03 -.115E+01 -.149E+02 -.248E+02 0.675E-03 0.786E-03 -.134E-02 0.878E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.506E+01 -.615E-04 0.120E-04 -.162E-03 0.127E+01 0.120E+02 0.173E+03 0.459E+00 -.149E+02 -.178E+03 -.173E+01 0.289E+01 0.451E+01 -.258E-03 0.121E-03 -.142E-03 0.878E+01 -.535E+02 -.244E+02 -.104E+02 0.599E+02 0.295E+02 0.162E+01 -.642E+01 -.506E+01 -.615E-04 0.120E-04 -.162E-03 0.127E+01 0.120E+02 0.173E+03 0.459E+00 -.149E+02 -.178E+03 -.173E+01 0.289E+01 0.451E+01 -.258E-03 0.121E-03 -.142E-03 -.498E+02 0.316E+02 -.400E+01 0.560E+02 -.361E+02 0.723E+01 -.619E+01 0.447E+01 -.321E+01 -.246E-04 -.419E-04 -.242E-03 0.409E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.221E+01 0.114E-03 -.242E-03 -.157E-03 -.498E+02 0.316E+02 -.400E+01 0.560E+02 -.361E+02 0.723E+01 -.619E+01 0.447E+01 -.321E+01 -.246E-04 -.419E-04 -.242E-03 0.409E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.221E+01 0.114E-03 -.242E-03 -.157E-03 0.567E+02 0.513E+02 0.537E+02 -.628E+02 -.564E+02 -.562E+02 0.614E+01 0.507E+01 0.253E+01 0.261E-03 0.713E-04 -.192E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.249E+00 0.399E-03 0.128E-03 -.118E-03 0.567E+02 0.513E+02 0.537E+02 -.628E+02 -.564E+02 -.562E+02 0.614E+01 0.507E+01 0.253E+01 0.261E-03 0.713E-04 -.192E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.249E+00 0.399E-03 0.128E-03 -.118E-03 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.770E+00 0.845E-04 -.189E-03 -.138E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.556E+00 0.543E+01 0.475E+01 0.356E-03 -.550E-03 -.546E-03 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.249E+02 0.287E+01 -.730E+01 0.770E+00 0.845E-04 -.189E-03 -.138E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.556E+00 0.543E+01 0.475E+01 0.356E-03 -.550E-03 -.546E-03 -.674E+02 -.205E+02 0.760E+02 0.745E+02 0.221E+02 -.792E+02 -.713E+01 -.161E+01 0.326E+01 0.151E-03 0.421E-04 -.123E-03 0.142E+01 -.251E+01 0.162E+03 -.483E+01 0.306E+01 -.167E+03 0.343E+01 -.545E+00 0.471E+01 -.391E-04 0.172E-03 -.412E-03 -.674E+02 -.205E+02 0.760E+02 0.745E+02 0.221E+02 -.792E+02 -.713E+01 -.161E+01 0.326E+01 0.151E-03 0.421E-04 -.123E-03 0.142E+01 -.251E+01 0.162E+03 -.483E+01 0.306E+01 -.167E+03 0.343E+01 -.545E+00 0.471E+01 -.391E-04 0.172E-03 -.412E-03 0.301E+02 0.267E+02 0.821E+02 -.323E+02 -.305E+02 -.859E+02 0.220E+01 0.385E+01 0.384E+01 -.774E-04 -.131E-03 -.192E-03 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.161E+01 -.172E-03 0.458E-04 -.187E-03 0.301E+02 0.267E+02 0.821E+02 -.323E+02 -.305E+02 -.859E+02 0.220E+01 0.385E+01 0.384E+01 -.774E-04 -.131E-03 -.192E-03 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.161E+01 -.172E-03 0.458E-04 -.187E-03 0.310E+01 -.219E+02 -.401E+02 -.428E+01 0.262E+02 0.344E+02 0.118E+01 -.435E+01 0.570E+01 -.172E-03 -.114E-03 0.107E-03 0.152E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.146E+03 0.271E+00 0.719E+01 0.247E+01 0.102E-03 0.622E-04 -.100E-03 0.310E+01 -.219E+02 -.401E+02 -.428E+01 0.262E+02 0.344E+02 0.118E+01 -.435E+01 0.570E+01 -.172E-03 -.114E-03 0.107E-03 0.152E+02 0.627E+02 -.149E+03 -.154E+02 -.699E+02 0.146E+03 0.271E+00 0.719E+01 0.247E+01 0.102E-03 0.622E-04 -.100E-03 -.487E+02 0.130E+02 -.104E+03 0.549E+02 -.169E+02 0.102E+03 -.619E+01 0.391E+01 0.138E+01 -.126E-03 0.835E-04 -.220E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 0.908E-04 -.130E-03 -.148E-03 -.487E+02 0.130E+02 -.104E+03 0.549E+02 -.169E+02 0.102E+03 -.619E+01 0.391E+01 0.138E+01 -.126E-03 0.835E-04 -.220E-03 -.523E+02 -.203E+02 -.149E+03 0.587E+02 0.228E+02 0.146E+03 -.637E+01 -.250E+01 0.312E+01 0.908E-04 -.130E-03 -.148E-03 0.472E+02 0.152E+02 -.105E+03 -.532E+02 -.191E+02 0.103E+03 0.596E+01 0.394E+01 0.159E+01 -.140E-03 -.796E-04 -.266E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 -.293E-03 -.240E-04 -.257E-03 0.472E+02 0.152E+02 -.105E+03 -.532E+02 -.191E+02 0.103E+03 0.596E+01 0.394E+01 0.159E+01 -.140E-03 -.796E-04 -.266E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 -.293E-03 -.240E-04 -.257E-03 -.345E+01 -.137E+02 -.494E+02 0.456E+01 0.175E+02 0.443E+02 -.113E+01 -.380E+01 0.515E+01 0.149E-03 0.291E-03 -.430E-03 -.130E+02 0.660E+02 -.153E+03 0.131E+02 -.735E+02 0.151E+03 -.899E-01 0.749E+01 0.207E+01 -.142E-03 -.270E-03 -.219E-03 -.345E+01 -.137E+02 -.494E+02 0.456E+01 0.175E+02 0.443E+02 -.113E+01 -.380E+01 0.515E+01 0.149E-03 0.291E-03 -.430E-03 -.130E+02 0.660E+02 -.153E+03 0.131E+02 -.735E+02 0.151E+03 -.899E-01 0.749E+01 0.207E+01 -.142E-03 -.270E-03 -.219E-03 0.618E+02 -.522E+02 -.211E+03 -.680E+02 0.575E+02 0.213E+03 0.626E+01 -.520E+01 -.228E+01 -.279E-04 0.228E-04 0.807E-04 0.382E+02 0.106E+02 -.401E+01 -.448E+02 -.122E+02 -.337E-01 0.663E+01 0.158E+01 0.402E+01 0.921E-04 0.740E-04 -.215E-03 0.618E+02 -.522E+02 -.211E+03 -.680E+02 0.575E+02 0.213E+03 0.626E+01 -.520E+01 -.228E+01 -.279E-04 0.228E-04 0.807E-04 0.382E+02 0.106E+02 -.401E+01 -.448E+02 -.122E+02 -.337E-01 0.663E+01 0.158E+01 0.402E+01 0.921E-04 0.740E-04 -.215E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.218E-04 0.738E-05 0.263E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 0.138E-03 -.442E-04 -.192E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.218E-04 0.738E-05 0.263E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 0.138E-03 -.442E-04 -.192E-03 ----------------------------------------------------------------------------------------------- -.425E+01 0.357E+02 0.151E+03 -.284E-12 0.309E-12 -.707E-11 0.423E+01 -.357E+02 -.151E+03 0.652E-02 0.519E-02 -.440E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24031 -0.11493 15.13243 0.004356 0.006323 -0.003724 3.36492 4.83536 15.13243 0.004356 0.006323 -0.003724 6.95945 9.13178 21.22805 -0.001278 0.009500 0.004636 3.35422 4.18148 21.22805 -0.001278 0.009500 0.004636 3.26121 8.19960 19.00698 0.011243 -0.002825 -0.000223 3.80025 1.50893 12.62287 0.007969 0.023092 0.002881 6.86645 3.24930 19.00698 0.011243 -0.002825 -0.000223 0.19502 6.45923 12.62287 0.007969 0.023092 0.002881 0.89990 2.46088 18.78374 -0.000488 -0.019567 0.000437 6.30015 7.38747 12.30153 0.028817 0.001430 0.014491 4.50514 7.41118 18.78374 -0.000488 -0.019567 0.000437 2.69491 2.43718 12.30153 0.028817 0.001430 0.014491 3.35211 8.75453 20.47513 -0.024325 -0.004196 0.013707 3.89058 0.34994 11.77104 0.007905 -0.031359 -0.033734 6.95735 3.80423 20.47513 -0.024325 -0.004196 0.013707 0.28535 5.30023 11.77104 0.007905 -0.031359 -0.033734 3.12248 9.34043 18.13068 -0.010870 -0.003189 0.007605 3.55878 0.99089 14.09386 0.004953 0.015434 0.022355 6.72771 4.39013 18.13068 -0.010870 -0.003189 0.007605 -0.04646 5.94119 14.09386 0.004953 0.015434 0.022355 2.09857 7.28100 18.96277 0.000564 0.008665 -0.002728 5.09851 2.28315 12.69565 -0.025482 -0.001098 0.002130 5.70380 2.33071 18.96277 0.000564 0.008665 -0.002728 1.49327 7.23345 12.69565 -0.025482 -0.001098 0.002130 1.11089 0.60133 16.57732 -0.000223 0.010605 -0.001702 5.41685 8.79241 14.20517 0.002209 0.001585 0.001307 4.71612 5.55163 16.57732 -0.000223 0.010605 -0.001702 1.81161 3.84211 14.20517 0.002209 0.001585 0.001307 1.84673 5.19695 16.62902 -0.002942 -0.012780 -0.004626 4.88332 4.59363 13.88946 -0.004222 -0.014612 -0.001763 5.45196 0.24665 16.62902 -0.002942 -0.012780 -0.004626 1.27809 9.54393 13.88946 -0.004222 -0.014612 -0.001763 0.51530 7.71541 15.87445 -0.007069 -0.005182 0.006735 6.70659 1.89163 14.62300 -0.009637 -0.001061 0.010391 4.12053 2.76511 15.87445 -0.007069 -0.005182 0.006735 3.10135 6.84193 14.62300 -0.009637 -0.001061 0.010391 1.28073 0.57515 20.65087 0.025820 -0.000528 0.012819 1.27204 7.88784 22.01095 -0.000276 0.013364 -0.005250 4.88596 5.52545 20.65087 0.025820 -0.000528 0.012819 4.87728 2.93755 22.01095 -0.000276 0.013364 -0.005250 1.78776 5.50977 20.77904 -0.014306 -0.010568 0.004756 1.85457 2.90692 21.97953 -0.003289 0.003101 -0.001888 5.39300 0.55948 20.77904 -0.014306 -0.010568 0.004756 5.45980 7.85721 21.97953 -0.003289 0.003101 -0.001888 3.45167 5.10580 23.16247 0.001373 -0.001879 -0.001129 3.31759 3.36280 19.40678 -0.003958 0.002320 -0.009245 7.05691 0.15550 23.16247 0.001373 -0.001879 -0.001129 6.92283 8.31309 19.40678 -0.003958 0.002320 -0.009245 0.93421 1.34146 17.18492 -0.001894 -0.004273 -0.007942 5.74420 8.25706 13.36939 -0.001898 0.005399 -0.000638 4.53945 6.29176 17.18492 -0.001894 -0.004273 -0.007942 2.13896 3.30676 13.36939 -0.001898 0.005399 -0.000638 1.83829 0.08624 16.97552 0.013200 -0.000398 0.001902 4.72768 9.44376 13.91082 0.005808 -0.004793 0.001581 5.44352 5.03654 16.97552 0.013200 -0.000398 0.001902 1.12245 4.49346 13.91082 0.005808 -0.004793 0.001581 1.11858 4.62060 16.33053 0.005910 0.001174 -0.003001 5.73413 5.12237 13.91650 0.007674 0.002944 0.002029 4.72382 9.57089 16.33053 0.005910 0.001174 -0.003001 2.12889 0.17207 13.91650 0.007674 0.002944 0.002029 1.47025 6.10580 16.52196 -0.005497 -0.001602 0.009102 4.97434 3.83366 13.24093 0.007846 0.010857 0.004250 5.07549 1.15551 16.52196 -0.005497 -0.001602 0.009102 1.36911 8.78396 13.24093 0.007846 0.010857 0.004250 1.39310 7.90919 15.46949 0.021795 -0.011053 0.006082 6.09926 1.99998 13.78650 0.004748 -0.004242 0.000929 4.99833 2.95890 15.46949 0.021795 -0.011053 0.006082 2.49403 6.95028 13.78650 0.004748 -0.004242 0.000929 0.15512 7.03204 15.17423 0.003295 -0.003485 -0.008179 0.32491 2.37790 14.41564 0.012193 0.000580 -0.001452 3.76035 2.08175 15.17423 0.003295 -0.003485 -0.008179 3.93015 7.32819 14.41564 0.012193 0.000580 -0.001452 1.12619 1.17268 19.85789 -0.009481 0.006734 -0.023079 1.24511 6.95131 21.67651 -0.002235 -0.014196 -0.010246 4.73142 6.12298 19.85789 -0.009481 0.006734 -0.023079 4.85035 2.00101 21.67651 -0.002235 -0.014196 -0.010246 2.10640 0.05125 20.45304 -0.019574 0.015410 0.006145 2.11453 8.20902 21.58432 -0.003602 -0.004640 -0.012595 5.71164 5.00155 20.45304 -0.019574 0.015410 0.006145 5.71976 3.25873 21.58432 -0.003602 -0.004640 -0.012595 0.97593 4.96986 20.55202 0.015108 0.002872 0.008305 1.01105 3.20824 21.54847 -0.009876 -0.000845 0.001509 4.58117 0.01956 20.55202 0.015108 0.002872 0.008305 4.61628 8.15853 21.54847 -0.009876 -0.000845 0.001509 1.95688 6.11171 19.96972 -0.001250 -0.009221 0.002720 1.86211 1.95581 21.70096 -0.012108 0.011931 -0.003973 5.56212 1.16142 19.96972 -0.001250 -0.009221 0.002720 5.46735 6.90611 21.70096 -0.012108 0.011931 -0.003973 2.72531 5.68656 23.44611 -0.002229 0.012773 -0.004612 2.49530 3.15668 18.90184 0.003916 -0.000315 0.004253 6.33055 0.73627 23.44611 -0.002229 0.012773 -0.004612 6.10053 8.10697 18.90184 0.003916 -0.000315 0.004253 -0.01447 -0.49266 23.87444 -0.014233 0.004030 -0.010433 0.50143 7.97920 18.91602 -0.004461 -0.002214 -0.000897 3.59077 4.45763 23.87444 -0.014233 0.004030 -0.010433 4.10666 3.02890 18.91602 -0.004461 -0.002214 -0.000897 ----------------------------------------------------------------------------------- total drift: -0.010171 -0.008695 -0.008241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7705010776 eV energy without entropy= -504.7705010655 energy(sigma->0) = -504.77050107 d Force = 0.1325145E-03[ 0.160E-04, 0.249E-03] d Energy = 0.1514024E-03-0.189E-04 d Force =-0.6205364E+00[-0.621E+00,-0.620E+00] d Ewald =-0.6205372E+00 0.772E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1956059E-03 (-0.2863268E-02) number of electron 320.0000006 magnetization augmentation part 24.2936954 magnetization free energy = -0.499461363896E+03 energy without entropy= -0.499461363883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5651639E-04 (-0.6522280E-04) number of electron 320.0000006 magnetization augmentation part 24.2940899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.0817 free energy = -0.499461420412E+03 energy without entropy= -0.499461420401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5706741E-05 (-0.1499788E-05) number of electron 320.0000006 magnetization augmentation part 24.2940899 magnetization free energy = -0.499461414706E+03 energy without entropy= -0.499461414695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6231 2 -41.6231 3 -44.6090 4 -44.6090 5-100.0693 6 -96.0097 7-100.0693 8 -96.0097 9 -79.8375 10 -75.6743 11 -79.8375 12 -75.6743 13 -80.1689 14 -75.2764 15 -80.1689 16 -75.2764 17 -79.4015 18 -76.1546 19 -79.4015 20 -76.1546 21 -79.7540 22 -75.9166 23 -79.7540 24 -75.9166 25 -78.5403 26 -77.0672 27 -78.5403 28 -77.0672 29 -78.3854 30 -76.6451 31 -78.3854 32 -76.6451 33 -77.5422 34 -77.2649 35 -77.5422 36 -77.2649 37 -80.7496 38 -80.7652 39 -80.7496 40 -80.7652 41 -80.6871 42 -80.5606 43 -80.6871 44 -80.5606 45 -81.6617 46 -79.8871 47 -81.6617 48 -79.8871 49 -42.4739 50 -39.3674 51 -42.4739 52 -39.3674 53 -42.3258 54 -40.4916 55 -42.3258 56 -40.4916 57 -42.2815 58 -39.8250 59 -42.2815 60 -39.8250 61 -41.8069 62 -39.7423 63 -41.8069 64 -39.7423 65 -41.3653 66 -39.7064 67 -41.3653 68 -39.7064 69 -40.0178 70 -40.9848 71 -40.0178 72 -40.9848 73 -43.7786 74 -44.1890 75 -43.7786 76 -44.1890 77 -44.0893 78 -44.1756 79 -44.0893 80 -44.1756 81 -43.9994 82 -44.0844 83 -43.9994 84 -44.0844 85 -43.4256 86 -44.0464 87 -43.4256 88 -44.0464 89 -45.5258 90 -43.2690 91 -45.5258 92 -43.2690 93 -45.4809 94 -43.2348 95 -45.4809 96 -43.2348 E-fermi : -1.7144 XC(G=0): -4.2401 alpha+bet : -3.1374 Fermi energy: -1.7144389653 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5177 2.00000 2 -28.4998 2.00000 3 -26.3646 2.00000 4 -26.3554 2.00000 5 -25.7221 2.00000 6 -25.6293 2.00000 7 -25.5181 2.00000 8 -25.4413 2.00000 9 -25.4125 2.00000 10 -25.1844 2.00000 11 -25.0611 2.00000 12 -25.0168 2.00000 13 -24.6118 2.00000 14 -24.6039 2.00000 15 -24.4162 2.00000 16 -24.3938 2.00000 17 -24.3798 2.00000 18 -24.3592 2.00000 19 -24.3124 2.00000 20 -24.3023 2.00000 21 -24.1349 2.00000 22 -24.0301 2.00000 23 -23.3017 2.00000 24 -23.2778 2.00000 25 -23.1169 2.00000 26 -23.1152 2.00000 27 -22.1626 2.00000 28 -22.1626 2.00000 29 -21.8117 2.00000 30 -21.8030 2.00000 31 -21.6022 2.00000 32 -21.5190 2.00000 33 -21.2986 2.00000 34 -21.1858 2.00000 35 -20.3539 2.00000 36 -20.2922 2.00000 37 -20.2645 2.00000 38 -20.2342 2.00000 39 -20.0856 2.00000 40 -20.0088 2.00000 41 -14.8315 2.00000 42 -14.4340 2.00000 43 -14.2271 2.00000 44 -14.2043 2.00000 45 -13.8473 2.00000 46 -13.7256 2.00000 47 -13.4622 2.00000 48 -13.1359 2.00000 49 -12.9702 2.00000 50 -12.8507 2.00000 51 -12.8425 2.00000 52 -12.7979 2.00000 53 -12.6004 2.00000 54 -12.5730 2.00000 55 -12.0663 2.00000 56 -11.8411 2.00000 57 -11.7581 2.00000 58 -11.6160 2.00000 59 -11.5601 2.00000 60 -11.3405 2.00000 61 -11.3097 2.00000 62 -11.2142 2.00000 63 -11.0012 2.00000 64 -10.8152 2.00000 65 -10.8042 2.00000 66 -10.7296 2.00000 67 -10.6740 2.00000 68 -10.6732 2.00000 69 -10.5843 2.00000 70 -10.4580 2.00000 71 -10.4064 2.00000 72 -10.2161 2.00000 73 -10.1719 2.00000 74 -10.0532 2.00000 75 -10.0322 2.00000 76 -10.0167 2.00000 77 -9.9639 2.00000 78 -9.7684 2.00000 79 -9.7447 2.00000 80 -9.7426 2.00000 81 -9.7257 2.00000 82 -9.6086 2.00000 83 -9.5955 2.00000 84 -9.4758 2.00000 85 -9.1705 2.00000 86 -8.8727 2.00000 87 -8.7087 2.00000 88 -8.6913 2.00000 89 -8.5050 2.00000 90 -8.4872 2.00000 91 -8.4790 2.00000 92 -8.3553 2.00000 93 -8.3488 2.00000 94 -8.3189 2.00000 95 -8.1973 2.00000 96 -8.1393 2.00000 97 -8.0895 2.00000 98 -8.0568 2.00000 99 -7.9633 2.00000 100 -7.9619 2.00000 101 -7.9062 2.00000 102 -7.8981 2.00000 103 -7.8798 2.00000 104 -7.8321 2.00000 105 -7.8082 2.00000 106 -7.7899 2.00000 107 -7.7453 2.00000 108 -7.7300 2.00000 109 -7.7137 2.00000 110 -7.5252 2.00000 111 -7.4900 2.00000 112 -7.4514 2.00000 113 -7.4477 2.00000 114 -7.2990 2.00000 115 -7.1213 2.00000 116 -6.9290 2.00000 117 -6.7984 2.00000 118 -6.7635 2.00000 119 -6.7430 2.00000 120 -6.7050 2.00000 121 -6.6962 2.00000 122 -6.6701 2.00000 123 -6.4689 2.00000 124 -6.4636 2.00000 125 -6.3267 2.00000 126 -6.3128 2.00000 127 -6.2221 2.00000 128 -6.2188 2.00000 129 -6.1698 2.00000 130 -6.0313 2.00000 131 -6.0241 2.00000 132 -5.9664 2.00000 133 -5.3704 2.00000 134 -5.2959 2.00000 135 -5.2866 2.00000 136 -5.1884 2.00000 137 -5.0152 2.00000 138 -4.9524 2.00000 139 -4.8210 2.00000 140 -4.7407 2.00000 141 -4.4810 2.00000 142 -4.4669 2.00000 143 -4.4051 2.00000 144 -4.2636 2.00000 145 -4.2512 2.00000 146 -4.1307 2.00000 147 -3.9094 2.00000 148 -3.8832 2.00000 149 -3.7923 2.00000 150 -3.7798 2.00000 151 -3.6817 2.00000 152 -3.6591 2.00000 153 -3.5593 2.00000 154 -3.4178 2.00000 155 -2.4423 2.00000 156 -2.3818 2.00000 157 -2.2267 2.00000 158 -2.1245 2.00000 159 -1.9293 2.00000 160 -1.9029 2.00000 161 -1.5296 0.00000 162 -0.3248 0.00000 163 -0.0129 0.00000 164 0.3431 0.00000 165 1.0388 0.00000 166 1.2400 0.00000 167 1.4772 0.00000 168 1.8354 0.00000 169 1.9404 0.00000 170 1.9746 0.00000 171 1.9894 0.00000 172 2.2111 0.00000 173 2.4507 0.00000 174 2.5107 0.00000 175 2.6973 0.00000 176 2.7726 0.00000 177 2.8490 0.00000 178 2.9561 0.00000 179 2.9776 0.00000 180 3.0024 0.00000 181 3.0040 0.00000 182 3.1653 0.00000 183 3.1727 0.00000 184 3.2686 0.00000 185 3.3406 0.00000 186 3.4995 0.00000 187 3.5698 0.00000 188 3.7379 0.00000 189 3.7526 0.00000 190 3.7608 0.00000 191 3.8109 0.00000 192 3.9450 0.00000 193 4.1188 0.00000 194 4.1331 0.00000 195 4.1609 0.00000 196 4.2124 0.00000 197 4.2954 0.00000 198 4.4663 0.00000 199 4.4946 0.00000 200 4.6201 0.00000 201 4.7112 0.00000 202 4.9070 0.00000 203 4.9519 0.00000 204 5.0169 0.00000 205 5.1820 0.00000 206 5.2291 0.00000 207 5.2769 0.00000 208 5.2923 0.00000 209 5.3361 0.00000 210 5.3414 0.00000 211 5.4628 0.00000 212 5.4861 0.00000 213 5.5635 0.00000 214 5.5897 0.00000 215 5.6490 0.00000 216 5.6630 0.00000 217 5.7098 0.00000 218 5.7898 0.00000 219 5.8066 0.00000 220 5.8824 0.00000 221 5.8927 0.00000 222 5.9490 0.00000 223 5.9743 0.00000 224 6.0523 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5110 2.00000 2 -28.5021 2.00000 3 -26.3619 2.00000 4 -26.3573 2.00000 5 -25.7036 2.00000 6 -25.6587 2.00000 7 -25.4968 2.00000 8 -25.4597 2.00000 9 -25.3664 2.00000 10 -25.2528 2.00000 11 -25.0545 2.00000 12 -25.0337 2.00000 13 -24.6692 2.00000 14 -24.6560 2.00000 15 -24.4226 2.00000 16 -24.4096 2.00000 17 -24.4088 2.00000 18 -24.3985 2.00000 19 -24.2035 2.00000 20 -24.1704 2.00000 21 -24.1122 2.00000 22 -24.0337 2.00000 23 -23.2968 2.00000 24 -23.2848 2.00000 25 -23.1166 2.00000 26 -23.1158 2.00000 27 -22.1596 2.00000 28 -22.1593 2.00000 29 -21.8398 2.00000 30 -21.8385 2.00000 31 -21.5576 2.00000 32 -21.5155 2.00000 33 -21.2616 2.00000 34 -21.2085 2.00000 35 -20.3353 2.00000 36 -20.2992 2.00000 37 -20.2692 2.00000 38 -20.2591 2.00000 39 -20.0602 2.00000 40 -20.0221 2.00000 41 -14.8080 2.00000 42 -14.6321 2.00000 43 -14.2220 2.00000 44 -14.2100 2.00000 45 -13.8560 2.00000 46 -13.7780 2.00000 47 -13.3176 2.00000 48 -13.2728 2.00000 49 -13.0849 2.00000 50 -13.0138 2.00000 51 -12.7840 2.00000 52 -12.7530 2.00000 53 -12.5796 2.00000 54 -12.5107 2.00000 55 -11.9744 2.00000 56 -11.9163 2.00000 57 -11.5830 2.00000 58 -11.5095 2.00000 59 -11.4697 2.00000 60 -11.2805 2.00000 61 -11.2536 2.00000 62 -11.2123 2.00000 63 -10.9597 2.00000 64 -10.8415 2.00000 65 -10.8072 2.00000 66 -10.7555 2.00000 67 -10.7094 2.00000 68 -10.6330 2.00000 69 -10.5747 2.00000 70 -10.4818 2.00000 71 -10.2853 2.00000 72 -10.2118 2.00000 73 -10.1123 2.00000 74 -10.0687 2.00000 75 -10.0342 2.00000 76 -9.9830 2.00000 77 -9.9667 2.00000 78 -9.9530 2.00000 79 -9.7620 2.00000 80 -9.7452 2.00000 81 -9.6814 2.00000 82 -9.5773 2.00000 83 -9.5533 2.00000 84 -9.4516 2.00000 85 -9.1158 2.00000 86 -8.8740 2.00000 87 -8.8006 2.00000 88 -8.7071 2.00000 89 -8.5681 2.00000 90 -8.5432 2.00000 91 -8.3963 2.00000 92 -8.3663 2.00000 93 -8.3119 2.00000 94 -8.2771 2.00000 95 -8.1946 2.00000 96 -8.1130 2.00000 97 -8.0832 2.00000 98 -8.0657 2.00000 99 -8.0458 2.00000 100 -8.0293 2.00000 101 -8.0065 2.00000 102 -7.9684 2.00000 103 -7.9266 2.00000 104 -7.8255 2.00000 105 -7.8011 2.00000 106 -7.7492 2.00000 107 -7.7203 2.00000 108 -7.7020 2.00000 109 -7.6500 2.00000 110 -7.5136 2.00000 111 -7.4901 2.00000 112 -7.4766 2.00000 113 -7.4317 2.00000 114 -7.4268 2.00000 115 -7.0624 2.00000 116 -7.0219 2.00000 117 -6.8207 2.00000 118 -6.8035 2.00000 119 -6.7217 2.00000 120 -6.7032 2.00000 121 -6.6628 2.00000 122 -6.6147 2.00000 123 -6.4029 2.00000 124 -6.3865 2.00000 125 -6.3325 2.00000 126 -6.3230 2.00000 127 -6.2752 2.00000 128 -6.1938 2.00000 129 -6.1699 2.00000 130 -6.1511 2.00000 131 -6.0817 2.00000 132 -6.0587 2.00000 133 -5.3641 2.00000 134 -5.3272 2.00000 135 -5.2852 2.00000 136 -5.2004 2.00000 137 -4.9929 2.00000 138 -4.9548 2.00000 139 -4.8054 2.00000 140 -4.7718 2.00000 141 -4.4816 2.00000 142 -4.4735 2.00000 143 -4.3489 2.00000 144 -4.2940 2.00000 145 -4.2556 2.00000 146 -4.2073 2.00000 147 -3.9235 2.00000 148 -3.9161 2.00000 149 -3.7649 2.00000 150 -3.7526 2.00000 151 -3.6815 2.00000 152 -3.6804 2.00000 153 -3.5131 2.00000 154 -3.4430 2.00000 155 -2.4130 2.00000 156 -2.3845 2.00000 157 -2.1975 2.00000 158 -2.1469 2.00000 159 -1.9300 2.00000 160 -1.9176 2.00000 161 -1.1823 0.00000 162 -0.4678 0.00000 163 0.3303 0.00000 164 0.3960 0.00000 165 0.7583 0.00000 166 1.1354 0.00000 167 1.5229 0.00000 168 1.5933 0.00000 169 1.7680 0.00000 170 1.8556 0.00000 171 2.1817 0.00000 172 2.3451 0.00000 173 2.4537 0.00000 174 2.4833 0.00000 175 2.5962 0.00000 176 2.7262 0.00000 177 2.7608 0.00000 178 2.9225 0.00000 179 3.0613 0.00000 180 3.0920 0.00000 181 3.1488 0.00000 182 3.1613 0.00000 183 3.2850 0.00000 184 3.3708 0.00000 185 3.3781 0.00000 186 3.4818 0.00000 187 3.5247 0.00000 188 3.7077 0.00000 189 3.7527 0.00000 190 3.8369 0.00000 191 3.8899 0.00000 192 4.0491 0.00000 193 4.1681 0.00000 194 4.2020 0.00000 195 4.2634 0.00000 196 4.3732 0.00000 197 4.4739 0.00000 198 4.5247 0.00000 199 4.5996 0.00000 200 4.6436 0.00000 201 4.7917 0.00000 202 4.8071 0.00000 203 4.8804 0.00000 204 4.9712 0.00000 205 4.9947 0.00000 206 5.1140 0.00000 207 5.1446 0.00000 208 5.1981 0.00000 209 5.3045 0.00000 210 5.4178 0.00000 211 5.4178 0.00000 212 5.5144 0.00000 213 5.5169 0.00000 214 5.5381 0.00000 215 5.6348 0.00000 216 5.6469 0.00000 217 5.7490 0.00000 218 5.7861 0.00000 219 5.8059 0.00000 220 5.8419 0.00000 221 5.9166 0.00000 222 5.9291 0.00000 223 6.0066 0.00000 224 6.0309 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5088 2.00000 2 -28.5088 2.00000 3 -26.3599 2.00000 4 -26.3599 2.00000 5 -25.6704 2.00000 6 -25.6704 2.00000 7 -25.5361 2.00000 8 -25.5361 2.00000 9 -25.2164 2.00000 10 -25.2164 2.00000 11 -25.0753 2.00000 12 -25.0753 2.00000 13 -24.6062 2.00000 14 -24.6062 2.00000 15 -24.4051 2.00000 16 -24.4051 2.00000 17 -24.3690 2.00000 18 -24.3690 2.00000 19 -24.3085 2.00000 20 -24.3085 2.00000 21 -24.0778 2.00000 22 -24.0778 2.00000 23 -23.2901 2.00000 24 -23.2901 2.00000 25 -23.1162 2.00000 26 -23.1162 2.00000 27 -22.1626 2.00000 28 -22.1626 2.00000 29 -21.8088 2.00000 30 -21.8088 2.00000 31 -21.5582 2.00000 32 -21.5582 2.00000 33 -21.2467 2.00000 34 -21.2467 2.00000 35 -20.3190 2.00000 36 -20.3190 2.00000 37 -20.2484 2.00000 38 -20.2484 2.00000 39 -20.0484 2.00000 40 -20.0484 2.00000 41 -14.6849 2.00000 42 -14.6849 2.00000 43 -14.2165 2.00000 44 -14.2165 2.00000 45 -13.6172 2.00000 46 -13.6172 2.00000 47 -13.4236 2.00000 48 -13.4236 2.00000 49 -12.9146 2.00000 50 -12.9146 2.00000 51 -12.8265 2.00000 52 -12.8265 2.00000 53 -12.6271 2.00000 54 -12.6271 2.00000 55 -11.9050 2.00000 56 -11.9050 2.00000 57 -11.6246 2.00000 58 -11.6246 2.00000 59 -11.4742 2.00000 60 -11.4742 2.00000 61 -11.2882 2.00000 62 -11.2882 2.00000 63 -10.8880 2.00000 64 -10.8880 2.00000 65 -10.7611 2.00000 66 -10.7611 2.00000 67 -10.7339 2.00000 68 -10.7339 2.00000 69 -10.5768 2.00000 70 -10.5768 2.00000 71 -10.2750 2.00000 72 -10.2750 2.00000 73 -10.0904 2.00000 74 -10.0904 2.00000 75 -10.0111 2.00000 76 -10.0111 2.00000 77 -9.8331 2.00000 78 -9.8331 2.00000 79 -9.7196 2.00000 80 -9.7196 2.00000 81 -9.6935 2.00000 82 -9.6935 2.00000 83 -9.5680 2.00000 84 -9.5680 2.00000 85 -8.9857 2.00000 86 -8.9857 2.00000 87 -8.6967 2.00000 88 -8.6967 2.00000 89 -8.5106 2.00000 90 -8.5106 2.00000 91 -8.4432 2.00000 92 -8.4432 2.00000 93 -8.3280 2.00000 94 -8.3280 2.00000 95 -8.1420 2.00000 96 -8.1420 2.00000 97 -8.0682 2.00000 98 -8.0682 2.00000 99 -8.0151 2.00000 100 -8.0151 2.00000 101 -7.9361 2.00000 102 -7.9361 2.00000 103 -7.8438 2.00000 104 -7.8438 2.00000 105 -7.7508 2.00000 106 -7.7508 2.00000 107 -7.7206 2.00000 108 -7.7206 2.00000 109 -7.5472 2.00000 110 -7.5472 2.00000 111 -7.4812 2.00000 112 -7.4812 2.00000 113 -7.4226 2.00000 114 -7.4226 2.00000 115 -7.0721 2.00000 116 -7.0721 2.00000 117 -6.8646 2.00000 118 -6.8646 2.00000 119 -6.7013 2.00000 120 -6.7013 2.00000 121 -6.6582 2.00000 122 -6.6582 2.00000 123 -6.4247 2.00000 124 -6.4247 2.00000 125 -6.2959 2.00000 126 -6.2959 2.00000 127 -6.1979 2.00000 128 -6.1979 2.00000 129 -6.1371 2.00000 130 -6.1371 2.00000 131 -6.0022 2.00000 132 -6.0022 2.00000 133 -5.3043 2.00000 134 -5.3043 2.00000 135 -5.2330 2.00000 136 -5.2330 2.00000 137 -4.9994 2.00000 138 -4.9994 2.00000 139 -4.7762 2.00000 140 -4.7762 2.00000 141 -4.4614 2.00000 142 -4.4614 2.00000 143 -4.3092 2.00000 144 -4.3092 2.00000 145 -4.2396 2.00000 146 -4.2396 2.00000 147 -3.9139 2.00000 148 -3.9139 2.00000 149 -3.7542 2.00000 150 -3.7542 2.00000 151 -3.6996 2.00000 152 -3.6996 2.00000 153 -3.4811 2.00000 154 -3.4811 2.00000 155 -2.4035 2.00000 156 -2.4035 2.00000 157 -2.1752 2.00000 158 -2.1752 2.00000 159 -1.9221 2.00000 160 -1.9221 2.00000 161 -1.1104 0.00000 162 -1.1104 0.00000 163 0.4003 0.00000 164 0.4003 0.00000 165 1.2223 0.00000 166 1.2223 0.00000 167 1.5697 0.00000 168 1.5697 0.00000 169 1.8734 0.00000 170 1.8734 0.00000 171 2.1380 0.00000 172 2.1380 0.00000 173 2.4570 0.00000 174 2.4570 0.00000 175 2.6429 0.00000 176 2.6429 0.00000 177 2.9072 0.00000 178 2.9072 0.00000 179 3.0243 0.00000 180 3.0243 0.00000 181 3.1113 0.00000 182 3.1113 0.00000 183 3.2398 0.00000 184 3.2398 0.00000 185 3.3860 0.00000 186 3.3860 0.00000 187 3.5908 0.00000 188 3.5908 0.00000 189 3.7439 0.00000 190 3.7439 0.00000 191 3.9450 0.00000 192 3.9450 0.00000 193 4.2838 0.00000 194 4.2838 0.00000 195 4.4105 0.00000 196 4.4105 0.00000 197 4.4994 0.00000 198 4.4994 0.00000 199 4.6046 0.00000 200 4.6046 0.00000 201 4.7579 0.00000 202 4.7579 0.00000 203 4.9574 0.00000 204 4.9574 0.00000 205 4.9995 0.00000 206 4.9995 0.00000 207 5.1774 0.00000 208 5.1774 0.00000 209 5.1850 0.00000 210 5.1850 0.00000 211 5.4215 0.00000 212 5.4215 0.00000 213 5.5403 0.00000 214 5.5403 0.00000 215 5.6053 0.00000 216 5.6053 0.00000 217 5.6793 0.00000 218 5.6793 0.00000 219 5.8111 0.00000 220 5.8111 0.00000 221 5.9056 0.00000 222 5.9056 0.00000 223 5.9339 0.00000 224 5.9339 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5067 2.00000 2 -28.5064 2.00000 3 -26.3608 2.00000 4 -26.3583 2.00000 5 -25.6669 2.00000 6 -25.6488 2.00000 7 -25.5623 2.00000 8 -25.5489 2.00000 9 -25.2137 2.00000 10 -25.1973 2.00000 11 -25.0934 2.00000 12 -25.0892 2.00000 13 -24.6731 2.00000 14 -24.6704 2.00000 15 -24.4202 2.00000 16 -24.4073 2.00000 17 -24.4040 2.00000 18 -24.4036 2.00000 19 -24.1907 2.00000 20 -24.1881 2.00000 21 -24.0675 2.00000 22 -24.0654 2.00000 23 -23.2978 2.00000 24 -23.2833 2.00000 25 -23.1180 2.00000 26 -23.1153 2.00000 27 -22.1619 2.00000 28 -22.1572 2.00000 29 -21.8473 2.00000 30 -21.8365 2.00000 31 -21.5450 2.00000 32 -21.5139 2.00000 33 -21.2666 2.00000 34 -21.2119 2.00000 35 -20.3363 2.00000 36 -20.3013 2.00000 37 -20.2636 2.00000 38 -20.2615 2.00000 39 -20.0668 2.00000 40 -20.0153 2.00000 41 -14.7641 2.00000 42 -14.7111 2.00000 43 -14.2257 2.00000 44 -14.2074 2.00000 45 -13.7256 2.00000 46 -13.7198 2.00000 47 -13.4191 2.00000 48 -13.3405 2.00000 49 -13.0853 2.00000 50 -13.0411 2.00000 51 -12.8142 2.00000 52 -12.7427 2.00000 53 -12.5589 2.00000 54 -12.5511 2.00000 55 -11.8513 2.00000 56 -11.7648 2.00000 57 -11.6674 2.00000 58 -11.6398 2.00000 59 -11.4326 2.00000 60 -11.3211 2.00000 61 -11.2887 2.00000 62 -11.1270 2.00000 63 -10.9614 2.00000 64 -10.8637 2.00000 65 -10.7921 2.00000 66 -10.7829 2.00000 67 -10.7266 2.00000 68 -10.6505 2.00000 69 -10.6008 2.00000 70 -10.4517 2.00000 71 -10.2286 2.00000 72 -10.2229 2.00000 73 -10.0821 2.00000 74 -10.0800 2.00000 75 -10.0248 2.00000 76 -9.9760 2.00000 77 -9.9655 2.00000 78 -9.9323 2.00000 79 -9.7256 2.00000 80 -9.6837 2.00000 81 -9.6688 2.00000 82 -9.6651 2.00000 83 -9.5455 2.00000 84 -9.5282 2.00000 85 -9.0664 2.00000 86 -9.0087 2.00000 87 -8.7487 2.00000 88 -8.7345 2.00000 89 -8.6116 2.00000 90 -8.5533 2.00000 91 -8.3966 2.00000 92 -8.3768 2.00000 93 -8.2898 2.00000 94 -8.2724 2.00000 95 -8.1600 2.00000 96 -8.1540 2.00000 97 -8.1040 2.00000 98 -8.0872 2.00000 99 -8.0320 2.00000 100 -8.0229 2.00000 101 -7.9739 2.00000 102 -7.9619 2.00000 103 -7.8827 2.00000 104 -7.8385 2.00000 105 -7.7712 2.00000 106 -7.7496 2.00000 107 -7.6634 2.00000 108 -7.6524 2.00000 109 -7.5638 2.00000 110 -7.5565 2.00000 111 -7.5325 2.00000 112 -7.4561 2.00000 113 -7.4333 2.00000 114 -7.3789 2.00000 115 -7.1590 2.00000 116 -7.0254 2.00000 117 -6.9628 2.00000 118 -6.7503 2.00000 119 -6.7233 2.00000 120 -6.7074 2.00000 121 -6.6491 2.00000 122 -6.6389 2.00000 123 -6.4465 2.00000 124 -6.3735 2.00000 125 -6.3424 2.00000 126 -6.2650 2.00000 127 -6.2490 2.00000 128 -6.2118 2.00000 129 -6.1708 2.00000 130 -6.1529 2.00000 131 -6.0716 2.00000 132 -6.0597 2.00000 133 -5.3893 2.00000 134 -5.3059 2.00000 135 -5.2768 2.00000 136 -5.1751 2.00000 137 -5.0039 2.00000 138 -4.9254 2.00000 139 -4.8131 2.00000 140 -4.8113 2.00000 141 -4.5133 2.00000 142 -4.4021 2.00000 143 -4.3664 2.00000 144 -4.3139 2.00000 145 -4.2337 2.00000 146 -4.2142 2.00000 147 -3.9242 2.00000 148 -3.9096 2.00000 149 -3.8103 2.00000 150 -3.7226 2.00000 151 -3.6922 2.00000 152 -3.6916 2.00000 153 -3.4925 2.00000 154 -3.4412 2.00000 155 -2.4224 2.00000 156 -2.3842 2.00000 157 -2.2058 2.00000 158 -2.1334 2.00000 159 -1.9307 2.00000 160 -1.9126 2.00000 161 -0.9194 0.00000 162 -0.7642 0.00000 163 0.1910 0.00000 164 0.3048 0.00000 165 0.9054 0.00000 166 1.0715 0.00000 167 1.5492 0.00000 168 1.6753 0.00000 169 2.0508 0.00000 170 2.0852 0.00000 171 2.0984 0.00000 172 2.2803 0.00000 173 2.4872 0.00000 174 2.5363 0.00000 175 2.6315 0.00000 176 2.6778 0.00000 177 2.8434 0.00000 178 2.8992 0.00000 179 2.9907 0.00000 180 3.1169 0.00000 181 3.1529 0.00000 182 3.1639 0.00000 183 3.2408 0.00000 184 3.2627 0.00000 185 3.3410 0.00000 186 3.4100 0.00000 187 3.5997 0.00000 188 3.6304 0.00000 189 3.6962 0.00000 190 3.7179 0.00000 191 3.8733 0.00000 192 3.9052 0.00000 193 4.1698 0.00000 194 4.1725 0.00000 195 4.3285 0.00000 196 4.3879 0.00000 197 4.4676 0.00000 198 4.4851 0.00000 199 4.6575 0.00000 200 4.6901 0.00000 201 4.8058 0.00000 202 4.8423 0.00000 203 4.8649 0.00000 204 4.9824 0.00000 205 5.0100 0.00000 206 5.0116 0.00000 207 5.0537 0.00000 208 5.1993 0.00000 209 5.2586 0.00000 210 5.3632 0.00000 211 5.4038 0.00000 212 5.4907 0.00000 213 5.5923 0.00000 214 5.6005 0.00000 215 5.6604 0.00000 216 5.6614 0.00000 217 5.6817 0.00000 218 5.7243 0.00000 219 5.7812 0.00000 220 5.8280 0.00000 221 5.8751 0.00000 222 5.8836 0.00000 223 5.9275 0.00000 224 6.0196 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.010 0.025 -0.010 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.002 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.002 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289204 Edisp (eV): -5.30942 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78652.57931 79032.33956-85560.67194 -392.70665 381.12593 323.24138 Hartree 83427.44334 83757.47285-77800.83323 -201.35032 190.41850 187.33209 E(xc) -1470.68779 -1470.13019 -1473.83834 -0.92006 0.99653 0.89275 Local ************************158995.75295 558.48716 -535.06572 -483.36475 n-local -842.94544 -835.67623 -856.90045 -3.07274 0.70014 1.01465 augment 207.07274 208.91214 220.00940 2.27128 -2.35602 -1.67250 Kinetic 6067.23476 6080.59383 6266.33632 37.71925 -35.35135 -28.67230 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68834 -6.43788 -5.84090 0.07147 -0.13444 -0.00050 ------------------------------------------------------------------------------------- Total 3.29604 1.12514 -3.24752 0.49939 0.33356 -1.22918 in kB 2.84515 0.97122 -2.80327 0.43107 0.28793 -1.06103 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.335E+01 0.163E+01 0.145E+03 -.281E+01 -.110E+01 -.146E+03 -.541E+00 -.558E+00 0.149E+01 -.304E-03 0.247E-03 -.143E-02 0.335E+01 0.163E+01 0.145E+03 -.281E+01 -.110E+01 -.146E+03 -.541E+00 -.558E+00 0.149E+01 -.304E-03 0.247E-03 -.143E-02 0.357E-02 0.468E+00 -.279E+03 -.243E+00 -.108E+01 0.278E+03 0.239E+00 0.626E+00 0.112E+01 -.369E-04 0.260E-03 -.786E-03 0.357E-02 0.468E+00 -.279E+03 -.243E+00 -.108E+01 0.278E+03 0.239E+00 0.626E+00 0.112E+01 -.369E-04 0.260E-03 -.786E-03 -.948E+01 -.686E+01 -.288E+03 0.814E+01 0.835E+01 0.282E+03 0.133E+01 -.149E+01 0.593E+01 0.196E-02 -.680E-03 -.373E-02 0.503E+01 0.196E+01 0.991E+03 -.625E+01 -.488E+01 -.998E+03 0.123E+01 0.292E+01 0.611E+01 -.192E-02 -.903E-03 -.172E-02 -.948E+01 -.686E+01 -.288E+03 0.814E+01 0.835E+01 0.282E+03 0.133E+01 -.149E+01 0.593E+01 0.196E-02 -.680E-03 -.373E-02 0.503E+01 0.196E+01 0.991E+03 -.625E+01 -.488E+01 -.998E+03 0.123E+01 0.292E+01 0.611E+01 -.192E-02 -.903E-03 -.172E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.992E+01 0.191E-02 0.341E-02 -.815E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.681E-02 -.596E-02 -.675E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.992E+01 0.191E-02 0.341E-02 -.815E-02 0.214E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.681E-02 -.596E-02 -.675E-02 -.154E+02 -.893E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.195E+01 -.109E+02 -.304E+02 0.730E-02 0.287E-02 -.865E-02 -.157E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.381E-02 0.113E-01 0.109E-01 -.154E+02 -.893E+02 -.857E+03 0.173E+02 0.100E+03 0.888E+03 -.195E+01 -.109E+02 -.304E+02 0.730E-02 0.287E-02 -.865E-02 -.157E+02 0.234E+03 0.125E+04 0.190E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.381E-02 0.113E-01 0.109E-01 0.796E+01 -.202E+03 0.363E+02 -.104E+02 0.242E+03 -.673E+02 0.247E+01 -.408E+02 0.309E+02 0.114E-02 0.240E-02 -.599E-02 0.600E+02 0.981E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.479E+01 0.132E+02 -.294E+02 -.236E-02 0.123E-02 -.124E-01 0.796E+01 -.202E+03 0.363E+02 -.104E+02 0.242E+03 -.673E+02 0.247E+01 -.408E+02 0.309E+02 0.114E-02 0.240E-02 -.599E-02 0.600E+02 0.981E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.479E+01 0.132E+02 -.294E+02 -.236E-02 0.123E-02 -.124E-01 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 0.179E-02 -.298E-02 -.267E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 -.426E-02 -.186E-02 -.266E-02 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 0.179E-02 -.298E-02 -.267E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.722E+01 -.426E-02 -.186E-02 -.266E-02 -.475E+01 -.158E+02 0.194E+03 -.110E+02 0.963E+01 -.228E+03 0.157E+02 0.618E+01 0.345E+02 -.221E-02 0.642E-04 -.393E-02 0.159E+02 0.292E+02 0.593E+03 -.678E+01 -.404E+02 -.567E+03 -.911E+01 0.112E+02 -.266E+02 -.272E-02 -.473E-04 0.655E-02 -.475E+01 -.158E+02 0.194E+03 -.110E+02 0.963E+01 -.228E+03 0.157E+02 0.618E+01 0.345E+02 -.221E-02 0.642E-04 -.393E-02 0.159E+02 0.292E+02 0.593E+03 -.678E+01 -.404E+02 -.567E+03 -.911E+01 0.112E+02 -.266E+02 -.272E-02 -.473E-04 0.655E-02 -.375E+02 0.402E+02 0.941E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.915E+01 -.190E+02 -.389E-03 0.151E-01 -.991E-03 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.226E+02 -.697E+01 -.119E+02 -.788E-02 0.478E-02 -.528E-02 -.375E+02 0.402E+02 0.941E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.915E+01 -.190E+02 -.389E-03 0.151E-01 -.991E-03 0.443E+02 -.549E+02 0.730E+03 -.669E+02 0.619E+02 -.718E+03 0.226E+02 -.697E+01 -.119E+02 -.788E-02 0.478E-02 -.528E-02 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.373E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 -.210E-02 -.311E-02 -.995E-02 -.577E+02 -.882E+01 0.522E+03 0.443E+02 -.431E+01 -.495E+03 0.134E+02 0.131E+02 -.265E+02 0.291E-02 -.562E-03 -.105E-01 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.373E+02 -.138E+03 0.201E+02 -.868E+01 -.317E+02 -.210E-02 -.311E-02 -.995E-02 -.577E+02 -.882E+01 0.522E+03 0.443E+02 -.431E+01 -.495E+03 0.134E+02 0.131E+02 -.265E+02 0.291E-02 -.562E-03 -.105E-01 0.440E+01 -.807E+01 -.754E+03 -.221E+02 0.925E+01 0.782E+03 0.177E+02 -.115E+01 -.281E+02 -.444E-02 -.763E-02 -.563E-02 0.309E+02 0.804E+01 -.108E+04 -.521E+02 0.825E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 -.177E-03 -.370E-02 0.122E-02 0.440E+01 -.807E+01 -.754E+03 -.221E+02 0.925E+01 0.782E+03 0.177E+02 -.115E+01 -.281E+02 -.444E-02 -.763E-02 -.563E-02 0.309E+02 0.804E+01 -.108E+04 -.521E+02 0.825E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 -.177E-03 -.370E-02 0.122E-02 0.190E+01 0.134E+01 -.787E+03 0.146E+02 0.105E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.855E-02 -.332E-03 -.215E-02 -.323E+02 0.987E+01 -.108E+04 0.542E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 0.411E-02 -.103E-02 0.395E-03 0.190E+01 0.134E+01 -.787E+03 0.146E+02 0.105E+01 0.814E+03 -.165E+02 -.239E+01 -.267E+02 0.855E-02 -.332E-03 -.215E-02 -.323E+02 0.987E+01 -.108E+04 0.542E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.270E+02 0.411E-02 -.103E-02 0.395E-03 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.399E+02 0.106E+04 -.248E+02 -.577E+01 0.336E+02 0.293E-02 -.144E-02 0.195E-03 0.592E+01 -.898E+01 -.396E+03 -.478E+01 0.239E+02 0.421E+03 -.115E+01 -.149E+02 -.248E+02 -.617E-04 -.491E-02 0.221E-02 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.399E+02 0.106E+04 -.248E+02 -.577E+01 0.336E+02 0.293E-02 -.144E-02 0.195E-03 0.592E+01 -.898E+01 -.396E+03 -.478E+01 0.239E+02 0.421E+03 -.115E+01 -.149E+02 -.248E+02 -.617E-04 -.491E-02 0.221E-02 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.600E+02 0.295E+02 0.163E+01 -.642E+01 -.507E+01 -.336E-03 0.212E-03 -.452E-03 0.124E+01 0.121E+02 0.173E+03 0.496E+00 -.150E+02 -.178E+03 -.174E+01 0.290E+01 0.452E+01 -.935E-04 -.503E-03 -.430E-03 0.879E+01 -.535E+02 -.244E+02 -.104E+02 0.600E+02 0.295E+02 0.163E+01 -.642E+01 -.507E+01 -.336E-03 0.212E-03 -.452E-03 0.124E+01 0.121E+02 0.173E+03 0.496E+00 -.150E+02 -.178E+03 -.174E+01 0.290E+01 0.452E+01 -.935E-04 -.503E-03 -.430E-03 -.498E+02 0.316E+02 -.397E+01 0.560E+02 -.360E+02 0.720E+01 -.619E+01 0.447E+01 -.321E+01 -.156E-03 0.259E-03 -.451E-03 0.410E+02 -.236E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 0.134E-03 -.246E-03 0.409E-04 -.498E+02 0.316E+02 -.397E+01 0.560E+02 -.360E+02 0.720E+01 -.619E+01 0.447E+01 -.321E+01 -.156E-03 0.259E-03 -.451E-03 0.410E+02 -.236E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 0.134E-03 -.246E-03 0.409E-04 0.567E+02 0.513E+02 0.538E+02 -.628E+02 -.564E+02 -.563E+02 0.614E+01 0.507E+01 0.253E+01 -.412E-03 0.227E-03 -.774E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.605E+01 -.387E+01 -.249E+00 -.251E-03 0.577E-03 -.705E-03 0.567E+02 0.513E+02 0.538E+02 -.628E+02 -.564E+02 -.563E+02 0.614E+01 0.507E+01 0.253E+01 -.412E-03 0.227E-03 -.774E-03 -.347E+02 -.241E+02 0.114E+03 0.408E+02 0.280E+02 -.113E+03 -.605E+01 -.387E+01 -.249E+00 -.251E-03 0.577E-03 -.705E-03 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.248E+02 0.287E+01 -.729E+01 0.765E+00 0.431E-03 -.282E-03 -.314E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.555E+00 0.543E+01 0.475E+01 -.619E-03 0.567E-04 -.526E-03 0.247E+02 -.579E+02 0.241E+02 -.276E+02 0.652E+02 -.248E+02 0.287E+01 -.729E+01 0.765E+00 0.431E-03 -.282E-03 -.314E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.555E+00 0.543E+01 0.475E+01 -.619E-03 0.567E-04 -.526E-03 -.674E+02 -.205E+02 0.759E+02 0.745E+02 0.220E+02 -.792E+02 -.713E+01 -.161E+01 0.325E+01 -.129E-03 -.254E-03 -.848E-03 0.140E+01 -.249E+01 0.162E+03 -.481E+01 0.304E+01 -.167E+03 0.342E+01 -.544E+00 0.471E+01 0.345E-03 -.250E-03 -.571E-03 -.674E+02 -.205E+02 0.759E+02 0.745E+02 0.220E+02 -.792E+02 -.713E+01 -.161E+01 0.325E+01 -.129E-03 -.254E-03 -.848E-03 0.140E+01 -.249E+01 0.162E+03 -.481E+01 0.304E+01 -.167E+03 0.342E+01 -.544E+00 0.471E+01 0.345E-03 -.250E-03 -.571E-03 0.301E+02 0.266E+02 0.820E+02 -.322E+02 -.305E+02 -.859E+02 0.219E+01 0.384E+01 0.383E+01 -.750E-04 0.258E-03 -.585E-03 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.161E+01 0.326E-03 0.455E-04 -.863E-03 0.301E+02 0.266E+02 0.820E+02 -.322E+02 -.305E+02 -.859E+02 0.219E+01 0.384E+01 0.383E+01 -.750E-04 0.258E-03 -.585E-03 -.596E+02 -.338E+02 0.114E+03 0.664E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.161E+01 0.326E-03 0.455E-04 -.863E-03 0.312E+01 -.218E+02 -.401E+02 -.430E+01 0.262E+02 0.344E+02 0.118E+01 -.434E+01 0.570E+01 -.202E-03 -.387E-03 -.830E-03 0.152E+02 0.627E+02 -.149E+03 -.155E+02 -.699E+02 0.147E+03 0.272E+00 0.719E+01 0.246E+01 0.256E-03 -.254E-04 -.749E-04 0.312E+01 -.218E+02 -.401E+02 -.430E+01 0.262E+02 0.344E+02 0.118E+01 -.434E+01 0.570E+01 -.202E-03 -.387E-03 -.830E-03 0.152E+02 0.627E+02 -.149E+03 -.155E+02 -.699E+02 0.147E+03 0.272E+00 0.719E+01 0.246E+01 0.256E-03 -.254E-04 -.749E-04 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.392E+01 0.139E+01 -.293E-03 -.104E-03 -.683E-03 -.523E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.637E+01 -.249E+01 0.313E+01 -.159E-03 -.185E-03 0.758E-04 -.488E+02 0.131E+02 -.104E+03 0.550E+02 -.170E+02 0.102E+03 -.620E+01 0.392E+01 0.139E+01 -.293E-03 -.104E-03 -.683E-03 -.523E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.637E+01 -.249E+01 0.313E+01 -.159E-03 -.185E-03 0.758E-04 0.472E+02 0.152E+02 -.105E+03 -.532E+02 -.192E+02 0.103E+03 0.596E+01 0.394E+01 0.159E+01 0.164E-03 -.205E-03 -.717E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 0.142E-03 0.329E-06 -.386E-03 0.472E+02 0.152E+02 -.105E+03 -.532E+02 -.192E+02 0.103E+03 0.596E+01 0.394E+01 0.159E+01 0.164E-03 -.205E-03 -.717E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.322E+01 0.142E-03 0.329E-06 -.386E-03 -.346E+01 -.138E+02 -.494E+02 0.457E+01 0.176E+02 0.442E+02 -.113E+01 -.380E+01 0.516E+01 0.523E-03 -.138E-03 -.498E-03 -.130E+02 0.659E+02 -.153E+03 0.131E+02 -.734E+02 0.151E+03 -.879E-01 0.748E+01 0.208E+01 0.292E-03 0.219E-04 0.111E-03 -.346E+01 -.138E+02 -.494E+02 0.457E+01 0.176E+02 0.442E+02 -.113E+01 -.380E+01 0.516E+01 0.523E-03 -.138E-03 -.498E-03 -.130E+02 0.659E+02 -.153E+03 0.131E+02 -.734E+02 0.151E+03 -.879E-01 0.748E+01 0.208E+01 0.292E-03 0.219E-04 0.111E-03 0.617E+02 -.523E+02 -.211E+03 -.680E+02 0.575E+02 0.213E+03 0.625E+01 -.520E+01 -.228E+01 0.115E-03 -.279E-03 0.176E-03 0.382E+02 0.106E+02 -.400E+01 -.448E+02 -.122E+02 -.487E-01 0.663E+01 0.159E+01 0.402E+01 -.236E-03 -.276E-03 -.310E-03 0.617E+02 -.523E+02 -.211E+03 -.680E+02 0.575E+02 0.213E+03 0.625E+01 -.520E+01 -.228E+01 0.115E-03 -.279E-03 0.176E-03 0.382E+02 0.106E+02 -.400E+01 -.448E+02 -.122E+02 -.487E-01 0.663E+01 0.159E+01 0.402E+01 -.236E-03 -.276E-03 -.310E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.372E-03 -.534E-04 0.175E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 -.156E-03 -.268E-03 -.121E-03 -.140E+02 0.528E+02 -.245E+03 0.154E+02 -.585E+02 0.251E+03 -.142E+01 0.572E+01 -.606E+01 0.372E-03 -.534E-04 0.175E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.242E+02 0.203E+01 -.635E+01 0.263E+01 0.389E+01 -.156E-03 -.268E-03 -.121E-03 ----------------------------------------------------------------------------------------------- -.424E+01 0.359E+02 0.151E+03 -.448E-12 -.902E-12 0.149E-11 0.425E+01 -.359E+02 -.151E+03 -.138E-01 0.949E-02 -.163E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.24004 -0.11481 15.13245 0.004868 0.003437 -0.003671 3.36519 4.83548 15.13245 0.004868 0.003437 -0.003671 6.95937 9.13210 21.22816 -0.001634 0.007027 0.003667 3.35413 4.18180 21.22816 -0.001634 0.007027 0.003667 3.26125 8.19940 19.00701 0.002790 0.001158 0.006652 3.80035 1.50916 12.62282 0.013030 -0.003254 -0.005115 6.86649 3.24910 19.00701 0.002790 0.001158 0.006652 0.19512 6.45946 12.62282 0.013030 -0.003254 -0.005115 0.89980 2.46063 18.78397 0.002560 -0.020099 -0.000321 6.30042 7.38776 12.30178 0.026444 0.001410 0.009723 4.50504 7.41093 18.78397 0.002560 -0.020099 -0.000321 2.69518 2.43746 12.30178 0.026444 0.001410 0.009723 3.35171 8.75433 20.47539 -0.021157 -0.005752 0.008879 3.89073 0.34969 11.77073 0.005045 -0.007196 -0.014699 6.95695 3.80403 20.47539 -0.021157 -0.005752 0.008879 0.28549 5.29999 11.77073 0.005045 -0.007196 -0.014699 3.12246 9.34030 18.13084 -0.008133 -0.002195 0.006358 3.55895 0.99092 14.09415 0.005590 0.016606 0.015345 6.72769 4.39000 18.13084 -0.008133 -0.002195 0.006358 -0.04628 5.94121 14.09415 0.005590 0.016606 0.015345 2.09846 7.28104 18.96272 0.000675 0.006100 -0.003372 5.09872 2.28317 12.69572 -0.022558 -0.001806 0.001497 5.70370 2.33074 18.96272 0.000675 0.006100 -0.003372 1.49348 7.23347 12.69572 -0.022558 -0.001806 0.001497 1.11103 0.60137 16.57739 0.008181 -0.000762 -0.003476 5.41698 8.79242 14.20484 0.005624 0.002960 0.017071 4.71626 5.55166 16.57739 0.008181 -0.000762 -0.003476 1.81174 3.84212 14.20484 0.005624 0.002960 0.017071 1.84681 5.19640 16.62891 0.000362 -0.002644 -0.002941 4.88364 4.59351 13.88953 -0.001455 -0.010712 -0.000406 5.45205 0.24610 16.62891 0.000362 -0.002644 -0.002941 1.27840 9.54380 13.88953 -0.001455 -0.010712 -0.000406 0.51536 7.71547 15.87470 -0.003860 -0.010148 -0.002229 6.70653 1.89164 14.62332 -0.005097 0.001859 0.006802 4.12059 2.76518 15.87470 -0.003860 -0.010148 -0.002229 3.10129 6.84194 14.62332 -0.005097 0.001859 0.006802 1.28079 0.57555 20.65100 0.015042 0.006457 0.008879 1.27198 7.88795 22.01083 -0.002915 0.004034 -0.007471 4.88602 5.52584 20.65100 0.015042 0.006457 0.008879 4.87722 2.93766 22.01083 -0.002915 0.004034 -0.007471 1.78744 5.50980 20.77902 -0.011760 -0.010733 0.008162 1.85441 2.90702 21.97948 -0.005656 0.002576 -0.003233 5.39268 0.55950 20.77902 -0.011760 -0.010733 0.008162 5.45965 7.85731 21.97948 -0.005656 0.002576 -0.003233 3.45147 5.10593 23.16246 -0.003398 0.004761 -0.003367 3.31758 3.36311 19.40661 -0.004216 0.004352 -0.007331 7.05670 0.15563 23.16246 -0.003398 0.004761 -0.003367 6.92281 8.31341 19.40661 -0.004216 0.004352 -0.007331 0.93431 1.34134 17.18488 -0.002856 0.001597 -0.002800 5.74418 8.25735 13.36959 0.000528 0.000785 -0.009875 4.53955 6.29164 17.18488 -0.002856 0.001597 -0.002800 2.13894 3.30705 13.36959 0.000528 0.000785 -0.009875 1.83867 0.08619 16.97553 0.005952 0.004653 -0.001477 4.72800 9.44375 13.91092 -0.001676 0.001335 -0.002970 5.44390 5.03648 16.97553 0.005952 0.004653 -0.001477 1.12277 4.49346 13.91092 -0.001676 0.001335 -0.002970 1.11880 4.62044 16.32995 -0.000867 -0.004633 -0.005467 5.73445 5.12244 13.91661 0.005359 0.000678 0.001692 4.72404 9.57074 16.32995 -0.000867 -0.004633 -0.005467 2.12921 0.17214 13.91661 0.005359 0.000678 0.001692 1.47032 6.10548 16.52234 -0.002919 -0.007666 0.009579 4.97460 3.83364 13.24090 0.008412 0.010880 0.004255 5.07555 1.15519 16.52234 -0.002919 -0.007666 0.009579 1.36936 8.78394 13.24090 0.008412 0.010880 0.004255 1.39351 7.90872 15.46985 0.015714 -0.011216 0.008726 6.09940 1.99979 13.78657 0.004385 -0.003967 0.002661 4.99874 2.95842 15.46985 0.015714 -0.011216 0.008726 2.49416 6.95009 13.78657 0.004385 -0.003967 0.002661 0.15510 7.03193 15.17401 0.006482 0.001342 -0.002000 0.32499 2.37780 14.41568 0.008034 -0.001735 0.000286 3.76033 2.08163 15.17401 0.006482 0.001342 -0.002000 3.93022 7.32809 14.41568 0.008034 -0.001735 0.000286 1.12584 1.17255 19.85747 -0.007644 0.004485 -0.017363 1.24489 6.95121 21.67631 -0.002407 -0.006032 -0.007200 4.73108 6.12284 19.85747 -0.007644 0.004485 -0.017363 4.85013 2.00092 21.67631 -0.002407 -0.006032 -0.007200 2.10598 0.05137 20.45310 -0.011704 0.011150 0.004466 2.11440 8.20892 21.58395 -0.001830 -0.003498 -0.013303 5.71122 5.00166 20.45310 -0.011704 0.011150 0.004466 5.71963 3.25862 21.58395 -0.001830 -0.003498 -0.013303 0.97583 4.96976 20.55201 0.011035 0.000709 0.007673 1.01068 3.20838 21.54874 -0.007991 -0.000458 0.002028 4.58107 0.01946 20.55201 0.011035 0.000709 0.007673 4.61592 8.15867 21.54874 -0.007991 -0.000458 0.002028 1.95670 6.11144 19.96971 -0.001187 -0.006213 -0.000653 1.86171 1.95596 21.70053 -0.010869 0.012753 -0.003465 5.56193 1.16115 19.96971 -0.001187 -0.006213 -0.000653 5.46694 6.90625 21.70053 -0.010869 0.012753 -0.003465 2.72543 5.68724 23.44612 0.000957 0.009869 -0.006146 2.49541 3.15678 18.90168 0.002341 -0.000234 0.003940 6.33067 0.73695 23.44612 0.000957 0.009869 -0.006146 6.10064 8.10707 18.90168 0.002341 -0.000234 0.003940 -0.01516 -0.49260 23.87431 -0.013320 0.000607 -0.006503 0.50132 7.97932 18.91593 -0.002299 -0.002628 -0.001489 3.59008 4.45769 23.87431 -0.013320 0.000607 -0.006503 4.10656 3.02903 18.91593 -0.002299 -0.002628 -0.001489 ----------------------------------------------------------------------------------- total drift: -0.004570 -0.003452 -0.001281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7708387547 eV energy without entropy= -504.7708387435 energy(sigma->0) = -504.77083875 d Force = 0.3360954E-03[ 0.277E-03, 0.395E-03] d Energy = 0.3376771E-03-0.158E-05 d Force =-0.3556844E+00[-0.356E+00,-0.356E+00] d Ewald =-0.3556845E+00 0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000338 1 .order -0.000336 -0.000395 -0.000277 (g-gl).g = 0.140E-02 g.g = 0.138E-02 gl.gl = 0.251E-02 g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho = 0.771E-04 gamma = 0.56020 trial = 0.27750 opt step = 0.92393 (harmonic = 0.92393) maximal distance =0.00226305 next E = -504.771159 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1927391E-03 (-0.1537419E-01) number of electron 320.0000005 magnetization augmentation part 24.2924364 magnetization free energy = -0.499461227673E+03 energy without entropy= -0.499461227660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2929580E-03 (-0.3412181E-03) number of electron 320.0000005 magnetization augmentation part 24.2933151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0994 1.0994 free energy = -0.499461520631E+03 energy without entropy= -0.499461520621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2942401E-04 (-0.8207596E-05) number of electron 320.0000005 magnetization augmentation part 24.2929971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 1.0187 2.0795 free energy = -0.499461491207E+03 energy without entropy= -0.499461491198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3754893E-05 (-0.5368674E-05) number of electron 320.0000005 magnetization augmentation part 24.2929971 magnetization free energy = -0.499461487452E+03 energy without entropy= -0.499461487445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6249 2 -41.6249 3 -44.6088 4 -44.6088 5-100.0679 6 -96.0151 7-100.0679 8 -96.0151 9 -79.8401 10 -75.6829 11 -79.8401 12 -75.6829 13 -80.1636 14 -75.2748 15 -80.1636 16 -75.2748 17 -79.4014 18 -76.1563 19 -79.4014 20 -76.1563 21 -79.7510 22 -75.9212 23 -79.7510 24 -75.9212 25 -78.5416 26 -77.0737 27 -78.5416 28 -77.0737 29 -78.3866 30 -76.6460 31 -78.3866 32 -76.6460 33 -77.5378 34 -77.2686 35 -77.5378 36 -77.2686 37 -80.7481 38 -80.7598 39 -80.7481 40 -80.7598 41 -80.6885 42 -80.5553 43 -80.6885 44 -80.5553 45 -81.6606 46 -79.8865 47 -81.6606 48 -79.8865 49 -42.4804 50 -39.3853 51 -42.4804 52 -39.3853 53 -42.3208 54 -40.5027 55 -42.3208 56 -40.5027 57 -42.2878 58 -39.8225 59 -42.2878 60 -39.8225 61 -41.8052 62 -39.7438 63 -41.8052 64 -39.7438 65 -41.3578 66 -39.7096 67 -41.3578 68 -39.7096 69 -40.0051 70 -40.9865 71 -40.0051 72 -40.9865 73 -43.7729 74 -44.1791 75 -43.7729 76 -44.1791 77 -44.0937 78 -44.1693 79 -44.0937 80 -44.1693 81 -44.0019 82 -44.0776 83 -44.0019 84 -44.0776 85 -43.4301 86 -44.0388 87 -43.4301 88 -44.0388 89 -45.5215 90 -43.2706 91 -45.5215 92 -43.2706 93 -45.4825 94 -43.2347 95 -45.4825 96 -43.2347 E-fermi : -1.7141 XC(G=0): -4.2387 alpha+bet : -3.1374 Fermi energy: -1.7140513034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.4987 2.00000 3 -26.3634 2.00000 4 -26.3543 2.00000 5 -25.7192 2.00000 6 -25.6262 2.00000 7 -25.5169 2.00000 8 -25.4385 2.00000 9 -25.4091 2.00000 10 -25.1825 2.00000 11 -25.0585 2.00000 12 -25.0140 2.00000 13 -24.6115 2.00000 14 -24.6041 2.00000 15 -24.4140 2.00000 16 -24.3915 2.00000 17 -24.3819 2.00000 18 -24.3614 2.00000 19 -24.3116 2.00000 20 -24.3011 2.00000 21 -24.1298 2.00000 22 -24.0253 2.00000 23 -23.3023 2.00000 24 -23.2786 2.00000 25 -23.1188 2.00000 26 -23.1170 2.00000 27 -22.1549 2.00000 28 -22.1545 2.00000 29 -21.8137 2.00000 30 -21.8053 2.00000 31 -21.6139 2.00000 32 -21.5310 2.00000 33 -21.2988 2.00000 34 -21.1853 2.00000 35 -20.3542 2.00000 36 -20.2892 2.00000 37 -20.2692 2.00000 38 -20.2390 2.00000 39 -20.0808 2.00000 40 -20.0069 2.00000 41 -14.8295 2.00000 42 -14.4315 2.00000 43 -14.2259 2.00000 44 -14.2032 2.00000 45 -13.8469 2.00000 46 -13.7240 2.00000 47 -13.4608 2.00000 48 -13.1312 2.00000 49 -12.9646 2.00000 50 -12.8484 2.00000 51 -12.8392 2.00000 52 -12.7971 2.00000 53 -12.5965 2.00000 54 -12.5686 2.00000 55 -12.0637 2.00000 56 -11.8402 2.00000 57 -11.7564 2.00000 58 -11.6168 2.00000 59 -11.5607 2.00000 60 -11.3384 2.00000 61 -11.3082 2.00000 62 -11.2135 2.00000 63 -11.0044 2.00000 64 -10.8170 2.00000 65 -10.8073 2.00000 66 -10.7289 2.00000 67 -10.6767 2.00000 68 -10.6746 2.00000 69 -10.5837 2.00000 70 -10.4560 2.00000 71 -10.4042 2.00000 72 -10.2151 2.00000 73 -10.1696 2.00000 74 -10.0516 2.00000 75 -10.0322 2.00000 76 -10.0158 2.00000 77 -9.9604 2.00000 78 -9.7763 2.00000 79 -9.7440 2.00000 80 -9.7434 2.00000 81 -9.7324 2.00000 82 -9.6083 2.00000 83 -9.5941 2.00000 84 -9.4750 2.00000 85 -9.1708 2.00000 86 -8.8724 2.00000 87 -8.7108 2.00000 88 -8.6896 2.00000 89 -8.5035 2.00000 90 -8.4857 2.00000 91 -8.4786 2.00000 92 -8.3544 2.00000 93 -8.3463 2.00000 94 -8.3167 2.00000 95 -8.1969 2.00000 96 -8.1406 2.00000 97 -8.0890 2.00000 98 -8.0588 2.00000 99 -7.9618 2.00000 100 -7.9618 2.00000 101 -7.9040 2.00000 102 -7.8964 2.00000 103 -7.8780 2.00000 104 -7.8317 2.00000 105 -7.8075 2.00000 106 -7.7906 2.00000 107 -7.7438 2.00000 108 -7.7294 2.00000 109 -7.7120 2.00000 110 -7.5210 2.00000 111 -7.4901 2.00000 112 -7.4527 2.00000 113 -7.4442 2.00000 114 -7.3009 2.00000 115 -7.1235 2.00000 116 -6.9296 2.00000 117 -6.7994 2.00000 118 -6.7664 2.00000 119 -6.7457 2.00000 120 -6.7042 2.00000 121 -6.6979 2.00000 122 -6.6694 2.00000 123 -6.4699 2.00000 124 -6.4646 2.00000 125 -6.3267 2.00000 126 -6.3142 2.00000 127 -6.2219 2.00000 128 -6.2175 2.00000 129 -6.1681 2.00000 130 -6.0332 2.00000 131 -6.0242 2.00000 132 -5.9666 2.00000 133 -5.3705 2.00000 134 -5.2977 2.00000 135 -5.2878 2.00000 136 -5.1900 2.00000 137 -5.0136 2.00000 138 -4.9502 2.00000 139 -4.8250 2.00000 140 -4.7447 2.00000 141 -4.4850 2.00000 142 -4.4701 2.00000 143 -4.4073 2.00000 144 -4.2651 2.00000 145 -4.2519 2.00000 146 -4.1334 2.00000 147 -3.9115 2.00000 148 -3.8863 2.00000 149 -3.7932 2.00000 150 -3.7816 2.00000 151 -3.6827 2.00000 152 -3.6598 2.00000 153 -3.5593 2.00000 154 -3.4185 2.00000 155 -2.4468 2.00000 156 -2.3868 2.00000 157 -2.2277 2.00000 158 -2.1262 2.00000 159 -1.9315 2.00000 160 -1.9049 2.00000 161 -1.5267 0.00000 162 -0.3221 0.00000 163 -0.0107 0.00000 164 0.3463 0.00000 165 1.0420 0.00000 166 1.2413 0.00000 167 1.4812 0.00000 168 1.8358 0.00000 169 1.9433 0.00000 170 1.9763 0.00000 171 1.9903 0.00000 172 2.2103 0.00000 173 2.4526 0.00000 174 2.5116 0.00000 175 2.6973 0.00000 176 2.7729 0.00000 177 2.8483 0.00000 178 2.9561 0.00000 179 2.9766 0.00000 180 3.0038 0.00000 181 3.0071 0.00000 182 3.1697 0.00000 183 3.1747 0.00000 184 3.2680 0.00000 185 3.3435 0.00000 186 3.4995 0.00000 187 3.5705 0.00000 188 3.7342 0.00000 189 3.7533 0.00000 190 3.7635 0.00000 191 3.8108 0.00000 192 3.9466 0.00000 193 4.1182 0.00000 194 4.1342 0.00000 195 4.1610 0.00000 196 4.2120 0.00000 197 4.2945 0.00000 198 4.4707 0.00000 199 4.4904 0.00000 200 4.6233 0.00000 201 4.7152 0.00000 202 4.9042 0.00000 203 4.9549 0.00000 204 5.0148 0.00000 205 5.1845 0.00000 206 5.2296 0.00000 207 5.2782 0.00000 208 5.2894 0.00000 209 5.3353 0.00000 210 5.3425 0.00000 211 5.4634 0.00000 212 5.4872 0.00000 213 5.5634 0.00000 214 5.5872 0.00000 215 5.6483 0.00000 216 5.6628 0.00000 217 5.7121 0.00000 218 5.7916 0.00000 219 5.8090 0.00000 220 5.8844 0.00000 221 5.8907 0.00000 222 5.9482 0.00000 223 5.9757 0.00000 224 6.0518 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5100 2.00000 2 -28.5010 2.00000 3 -26.3607 2.00000 4 -26.3562 2.00000 5 -25.7007 2.00000 6 -25.6558 2.00000 7 -25.4948 2.00000 8 -25.4571 2.00000 9 -25.3635 2.00000 10 -25.2506 2.00000 11 -25.0520 2.00000 12 -25.0309 2.00000 13 -24.6697 2.00000 14 -24.6566 2.00000 15 -24.4230 2.00000 16 -24.4094 2.00000 17 -24.4074 2.00000 18 -24.3962 2.00000 19 -24.2022 2.00000 20 -24.1702 2.00000 21 -24.1078 2.00000 22 -24.0300 2.00000 23 -23.2976 2.00000 24 -23.2856 2.00000 25 -23.1184 2.00000 26 -23.1176 2.00000 27 -22.1517 2.00000 28 -22.1512 2.00000 29 -21.8429 2.00000 30 -21.8420 2.00000 31 -21.5681 2.00000 32 -21.5265 2.00000 33 -21.2617 2.00000 34 -21.2081 2.00000 35 -20.3373 2.00000 36 -20.2997 2.00000 37 -20.2707 2.00000 38 -20.2607 2.00000 39 -20.0569 2.00000 40 -20.0200 2.00000 41 -14.8060 2.00000 42 -14.6300 2.00000 43 -14.2209 2.00000 44 -14.2089 2.00000 45 -13.8546 2.00000 46 -13.7763 2.00000 47 -13.3158 2.00000 48 -13.2694 2.00000 49 -13.0822 2.00000 50 -13.0123 2.00000 51 -12.7798 2.00000 52 -12.7490 2.00000 53 -12.5746 2.00000 54 -12.5066 2.00000 55 -11.9726 2.00000 56 -11.9152 2.00000 57 -11.5828 2.00000 58 -11.5093 2.00000 59 -11.4694 2.00000 60 -11.2798 2.00000 61 -11.2524 2.00000 62 -11.2121 2.00000 63 -10.9617 2.00000 64 -10.8436 2.00000 65 -10.8104 2.00000 66 -10.7590 2.00000 67 -10.7098 2.00000 68 -10.6330 2.00000 69 -10.5733 2.00000 70 -10.4797 2.00000 71 -10.2834 2.00000 72 -10.2101 2.00000 73 -10.1103 2.00000 74 -10.0675 2.00000 75 -10.0328 2.00000 76 -9.9816 2.00000 77 -9.9653 2.00000 78 -9.9504 2.00000 79 -9.7693 2.00000 80 -9.7523 2.00000 81 -9.6810 2.00000 82 -9.5763 2.00000 83 -9.5537 2.00000 84 -9.4521 2.00000 85 -9.1167 2.00000 86 -8.8751 2.00000 87 -8.8008 2.00000 88 -8.7054 2.00000 89 -8.5671 2.00000 90 -8.5429 2.00000 91 -8.3950 2.00000 92 -8.3650 2.00000 93 -8.3103 2.00000 94 -8.2754 2.00000 95 -8.1931 2.00000 96 -8.1132 2.00000 97 -8.0839 2.00000 98 -8.0665 2.00000 99 -8.0461 2.00000 100 -8.0280 2.00000 101 -8.0049 2.00000 102 -7.9673 2.00000 103 -7.9248 2.00000 104 -7.8237 2.00000 105 -7.7999 2.00000 106 -7.7477 2.00000 107 -7.7214 2.00000 108 -7.7004 2.00000 109 -7.6490 2.00000 110 -7.5155 2.00000 111 -7.4873 2.00000 112 -7.4748 2.00000 113 -7.4323 2.00000 114 -7.4261 2.00000 115 -7.0639 2.00000 116 -7.0228 2.00000 117 -6.8221 2.00000 118 -6.8055 2.00000 119 -6.7216 2.00000 120 -6.7029 2.00000 121 -6.6644 2.00000 122 -6.6157 2.00000 123 -6.4039 2.00000 124 -6.3871 2.00000 125 -6.3334 2.00000 126 -6.3229 2.00000 127 -6.2770 2.00000 128 -6.1924 2.00000 129 -6.1685 2.00000 130 -6.1522 2.00000 131 -6.0816 2.00000 132 -6.0589 2.00000 133 -5.3648 2.00000 134 -5.3285 2.00000 135 -5.2873 2.00000 136 -5.2022 2.00000 137 -4.9909 2.00000 138 -4.9528 2.00000 139 -4.8092 2.00000 140 -4.7758 2.00000 141 -4.4849 2.00000 142 -4.4772 2.00000 143 -4.3510 2.00000 144 -4.2949 2.00000 145 -4.2569 2.00000 146 -4.2102 2.00000 147 -3.9260 2.00000 148 -3.9184 2.00000 149 -3.7664 2.00000 150 -3.7540 2.00000 151 -3.6822 2.00000 152 -3.6809 2.00000 153 -3.5134 2.00000 154 -3.4436 2.00000 155 -2.4176 2.00000 156 -2.3894 2.00000 157 -2.1987 2.00000 158 -2.1486 2.00000 159 -1.9321 2.00000 160 -1.9196 2.00000 161 -1.1795 0.00000 162 -0.4656 0.00000 163 0.3329 0.00000 164 0.4006 0.00000 165 0.7611 0.00000 166 1.1385 0.00000 167 1.5247 0.00000 168 1.5963 0.00000 169 1.7689 0.00000 170 1.8575 0.00000 171 2.1830 0.00000 172 2.3454 0.00000 173 2.4533 0.00000 174 2.4842 0.00000 175 2.5982 0.00000 176 2.7262 0.00000 177 2.7627 0.00000 178 2.9217 0.00000 179 3.0619 0.00000 180 3.0927 0.00000 181 3.1505 0.00000 182 3.1623 0.00000 183 3.2854 0.00000 184 3.3711 0.00000 185 3.3800 0.00000 186 3.4810 0.00000 187 3.5245 0.00000 188 3.7094 0.00000 189 3.7535 0.00000 190 3.8371 0.00000 191 3.8877 0.00000 192 4.0480 0.00000 193 4.1704 0.00000 194 4.1985 0.00000 195 4.2655 0.00000 196 4.3725 0.00000 197 4.4726 0.00000 198 4.5253 0.00000 199 4.5963 0.00000 200 4.6452 0.00000 201 4.7904 0.00000 202 4.8073 0.00000 203 4.8815 0.00000 204 4.9724 0.00000 205 4.9948 0.00000 206 5.1165 0.00000 207 5.1443 0.00000 208 5.2003 0.00000 209 5.3040 0.00000 210 5.4162 0.00000 211 5.4181 0.00000 212 5.5136 0.00000 213 5.5184 0.00000 214 5.5399 0.00000 215 5.6331 0.00000 216 5.6471 0.00000 217 5.7500 0.00000 218 5.7849 0.00000 219 5.8068 0.00000 220 5.8447 0.00000 221 5.9153 0.00000 222 5.9292 0.00000 223 6.0061 0.00000 224 6.0341 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5077 2.00000 2 -28.5077 2.00000 3 -26.3588 2.00000 4 -26.3588 2.00000 5 -25.6673 2.00000 6 -25.6673 2.00000 7 -25.5339 2.00000 8 -25.5339 2.00000 9 -25.2141 2.00000 10 -25.2141 2.00000 11 -25.0725 2.00000 12 -25.0725 2.00000 13 -24.6062 2.00000 14 -24.6062 2.00000 15 -24.4028 2.00000 16 -24.4028 2.00000 17 -24.3713 2.00000 18 -24.3713 2.00000 19 -24.3073 2.00000 20 -24.3073 2.00000 21 -24.0729 2.00000 22 -24.0729 2.00000 23 -23.2909 2.00000 24 -23.2909 2.00000 25 -23.1180 2.00000 26 -23.1180 2.00000 27 -22.1547 2.00000 28 -22.1547 2.00000 29 -21.8110 2.00000 30 -21.8110 2.00000 31 -21.5701 2.00000 32 -21.5701 2.00000 33 -21.2464 2.00000 34 -21.2464 2.00000 35 -20.3179 2.00000 36 -20.3179 2.00000 37 -20.2527 2.00000 38 -20.2527 2.00000 39 -20.0452 2.00000 40 -20.0452 2.00000 41 -14.6829 2.00000 42 -14.6829 2.00000 43 -14.2153 2.00000 44 -14.2153 2.00000 45 -13.6154 2.00000 46 -13.6154 2.00000 47 -13.4222 2.00000 48 -13.4222 2.00000 49 -12.9099 2.00000 50 -12.9099 2.00000 51 -12.8241 2.00000 52 -12.8241 2.00000 53 -12.6227 2.00000 54 -12.6227 2.00000 55 -11.9031 2.00000 56 -11.9031 2.00000 57 -11.6251 2.00000 58 -11.6251 2.00000 59 -11.4730 2.00000 60 -11.4730 2.00000 61 -11.2870 2.00000 62 -11.2870 2.00000 63 -10.8908 2.00000 64 -10.8908 2.00000 65 -10.7620 2.00000 66 -10.7620 2.00000 67 -10.7364 2.00000 68 -10.7364 2.00000 69 -10.5749 2.00000 70 -10.5749 2.00000 71 -10.2739 2.00000 72 -10.2739 2.00000 73 -10.0885 2.00000 74 -10.0885 2.00000 75 -10.0104 2.00000 76 -10.0104 2.00000 77 -9.8314 2.00000 78 -9.8314 2.00000 79 -9.7193 2.00000 80 -9.7193 2.00000 81 -9.6979 2.00000 82 -9.6979 2.00000 83 -9.5703 2.00000 84 -9.5703 2.00000 85 -8.9862 2.00000 86 -8.9862 2.00000 87 -8.6960 2.00000 88 -8.6960 2.00000 89 -8.5092 2.00000 90 -8.5092 2.00000 91 -8.4420 2.00000 92 -8.4420 2.00000 93 -8.3260 2.00000 94 -8.3260 2.00000 95 -8.1412 2.00000 96 -8.1412 2.00000 97 -8.0693 2.00000 98 -8.0693 2.00000 99 -8.0139 2.00000 100 -8.0139 2.00000 101 -7.9362 2.00000 102 -7.9362 2.00000 103 -7.8416 2.00000 104 -7.8416 2.00000 105 -7.7495 2.00000 106 -7.7495 2.00000 107 -7.7195 2.00000 108 -7.7195 2.00000 109 -7.5490 2.00000 110 -7.5490 2.00000 111 -7.4773 2.00000 112 -7.4773 2.00000 113 -7.4237 2.00000 114 -7.4237 2.00000 115 -7.0734 2.00000 116 -7.0734 2.00000 117 -6.8657 2.00000 118 -6.8657 2.00000 119 -6.7004 2.00000 120 -6.7004 2.00000 121 -6.6611 2.00000 122 -6.6611 2.00000 123 -6.4259 2.00000 124 -6.4259 2.00000 125 -6.2954 2.00000 126 -6.2954 2.00000 127 -6.1964 2.00000 128 -6.1964 2.00000 129 -6.1389 2.00000 130 -6.1389 2.00000 131 -6.0023 2.00000 132 -6.0023 2.00000 133 -5.3052 2.00000 134 -5.3052 2.00000 135 -5.2347 2.00000 136 -5.2347 2.00000 137 -4.9975 2.00000 138 -4.9975 2.00000 139 -4.7798 2.00000 140 -4.7798 2.00000 141 -4.4654 2.00000 142 -4.4654 2.00000 143 -4.3111 2.00000 144 -4.3111 2.00000 145 -4.2409 2.00000 146 -4.2409 2.00000 147 -3.9163 2.00000 148 -3.9163 2.00000 149 -3.7555 2.00000 150 -3.7555 2.00000 151 -3.7006 2.00000 152 -3.7006 2.00000 153 -3.4814 2.00000 154 -3.4814 2.00000 155 -2.4082 2.00000 156 -2.4082 2.00000 157 -2.1767 2.00000 158 -2.1767 2.00000 159 -1.9242 2.00000 160 -1.9242 2.00000 161 -1.1075 0.00000 162 -1.1075 0.00000 163 0.4029 0.00000 164 0.4029 0.00000 165 1.2246 0.00000 166 1.2246 0.00000 167 1.5719 0.00000 168 1.5719 0.00000 169 1.8748 0.00000 170 1.8748 0.00000 171 2.1404 0.00000 172 2.1404 0.00000 173 2.4582 0.00000 174 2.4582 0.00000 175 2.6411 0.00000 176 2.6411 0.00000 177 2.9081 0.00000 178 2.9081 0.00000 179 3.0251 0.00000 180 3.0251 0.00000 181 3.1130 0.00000 182 3.1130 0.00000 183 3.2395 0.00000 184 3.2395 0.00000 185 3.3897 0.00000 186 3.3897 0.00000 187 3.5902 0.00000 188 3.5902 0.00000 189 3.7432 0.00000 190 3.7432 0.00000 191 3.9465 0.00000 192 3.9465 0.00000 193 4.2843 0.00000 194 4.2843 0.00000 195 4.4115 0.00000 196 4.4115 0.00000 197 4.5007 0.00000 198 4.5007 0.00000 199 4.6043 0.00000 200 4.6043 0.00000 201 4.7593 0.00000 202 4.7593 0.00000 203 4.9572 0.00000 204 4.9572 0.00000 205 5.0031 0.00000 206 5.0031 0.00000 207 5.1781 0.00000 208 5.1781 0.00000 209 5.1855 0.00000 210 5.1855 0.00000 211 5.4202 0.00000 212 5.4202 0.00000 213 5.5421 0.00000 214 5.5421 0.00000 215 5.6049 0.00000 216 5.6049 0.00000 217 5.6809 0.00000 218 5.6809 0.00000 219 5.8098 0.00000 220 5.8098 0.00000 221 5.9057 0.00000 222 5.9057 0.00000 223 5.9321 0.00000 224 5.9321 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5057 2.00000 2 -28.5053 2.00000 3 -26.3596 2.00000 4 -26.3571 2.00000 5 -25.6638 2.00000 6 -25.6459 2.00000 7 -25.5598 2.00000 8 -25.5471 2.00000 9 -25.2119 2.00000 10 -25.1938 2.00000 11 -25.0919 2.00000 12 -25.0855 2.00000 13 -24.6732 2.00000 14 -24.6714 2.00000 15 -24.4207 2.00000 16 -24.4075 2.00000 17 -24.4020 2.00000 18 -24.4013 2.00000 19 -24.1889 2.00000 20 -24.1880 2.00000 21 -24.0645 2.00000 22 -24.0608 2.00000 23 -23.2985 2.00000 24 -23.2841 2.00000 25 -23.1197 2.00000 26 -23.1171 2.00000 27 -22.1537 2.00000 28 -22.1494 2.00000 29 -21.8514 2.00000 30 -21.8391 2.00000 31 -21.5554 2.00000 32 -21.5253 2.00000 33 -21.2667 2.00000 34 -21.2113 2.00000 35 -20.3394 2.00000 36 -20.2991 2.00000 37 -20.2692 2.00000 38 -20.2606 2.00000 39 -20.0637 2.00000 40 -20.0130 2.00000 41 -14.7617 2.00000 42 -14.7095 2.00000 43 -14.2245 2.00000 44 -14.2063 2.00000 45 -13.7245 2.00000 46 -13.7172 2.00000 47 -13.4155 2.00000 48 -13.3407 2.00000 49 -13.0825 2.00000 50 -13.0389 2.00000 51 -12.8102 2.00000 52 -12.7380 2.00000 53 -12.5545 2.00000 54 -12.5461 2.00000 55 -11.8501 2.00000 56 -11.7636 2.00000 57 -11.6678 2.00000 58 -11.6392 2.00000 59 -11.4319 2.00000 60 -11.3196 2.00000 61 -11.2887 2.00000 62 -11.1266 2.00000 63 -10.9625 2.00000 64 -10.8671 2.00000 65 -10.7961 2.00000 66 -10.7847 2.00000 67 -10.7281 2.00000 68 -10.6499 2.00000 69 -10.5990 2.00000 70 -10.4497 2.00000 71 -10.2275 2.00000 72 -10.2204 2.00000 73 -10.0806 2.00000 74 -10.0780 2.00000 75 -10.0233 2.00000 76 -9.9765 2.00000 77 -9.9621 2.00000 78 -9.9308 2.00000 79 -9.7318 2.00000 80 -9.6829 2.00000 81 -9.6723 2.00000 82 -9.6684 2.00000 83 -9.5473 2.00000 84 -9.5292 2.00000 85 -9.0670 2.00000 86 -9.0092 2.00000 87 -8.7472 2.00000 88 -8.7334 2.00000 89 -8.6108 2.00000 90 -8.5531 2.00000 91 -8.3949 2.00000 92 -8.3756 2.00000 93 -8.2882 2.00000 94 -8.2704 2.00000 95 -8.1583 2.00000 96 -8.1538 2.00000 97 -8.1029 2.00000 98 -8.0864 2.00000 99 -8.0323 2.00000 100 -8.0244 2.00000 101 -7.9740 2.00000 102 -7.9617 2.00000 103 -7.8803 2.00000 104 -7.8379 2.00000 105 -7.7686 2.00000 106 -7.7474 2.00000 107 -7.6623 2.00000 108 -7.6517 2.00000 109 -7.5647 2.00000 110 -7.5531 2.00000 111 -7.5345 2.00000 112 -7.4544 2.00000 113 -7.4340 2.00000 114 -7.3795 2.00000 115 -7.1604 2.00000 116 -7.0267 2.00000 117 -6.9639 2.00000 118 -6.7502 2.00000 119 -6.7229 2.00000 120 -6.7085 2.00000 121 -6.6513 2.00000 122 -6.6399 2.00000 123 -6.4484 2.00000 124 -6.3723 2.00000 125 -6.3422 2.00000 126 -6.2669 2.00000 127 -6.2506 2.00000 128 -6.2111 2.00000 129 -6.1697 2.00000 130 -6.1533 2.00000 131 -6.0717 2.00000 132 -6.0593 2.00000 133 -5.3899 2.00000 134 -5.3073 2.00000 135 -5.2781 2.00000 136 -5.1772 2.00000 137 -5.0023 2.00000 138 -4.9235 2.00000 139 -4.8168 2.00000 140 -4.8153 2.00000 141 -4.5169 2.00000 142 -4.4052 2.00000 143 -4.3693 2.00000 144 -4.3146 2.00000 145 -4.2352 2.00000 146 -4.2168 2.00000 147 -3.9266 2.00000 148 -3.9119 2.00000 149 -3.8113 2.00000 150 -3.7243 2.00000 151 -3.6931 2.00000 152 -3.6922 2.00000 153 -3.4928 2.00000 154 -3.4418 2.00000 155 -2.4274 2.00000 156 -2.3884 2.00000 157 -2.2068 2.00000 158 -2.1355 2.00000 159 -1.9327 2.00000 160 -1.9146 2.00000 161 -0.9168 0.00000 162 -0.7616 0.00000 163 0.1946 0.00000 164 0.3084 0.00000 165 0.9081 0.00000 166 1.0735 0.00000 167 1.5506 0.00000 168 1.6786 0.00000 169 2.0521 0.00000 170 2.0873 0.00000 171 2.0999 0.00000 172 2.2814 0.00000 173 2.4877 0.00000 174 2.5362 0.00000 175 2.6317 0.00000 176 2.6778 0.00000 177 2.8443 0.00000 178 2.8987 0.00000 179 2.9929 0.00000 180 3.1186 0.00000 181 3.1545 0.00000 182 3.1632 0.00000 183 3.2419 0.00000 184 3.2628 0.00000 185 3.3422 0.00000 186 3.4107 0.00000 187 3.5999 0.00000 188 3.6303 0.00000 189 3.6959 0.00000 190 3.7184 0.00000 191 3.8730 0.00000 192 3.9032 0.00000 193 4.1706 0.00000 194 4.1718 0.00000 195 4.3287 0.00000 196 4.3888 0.00000 197 4.4667 0.00000 198 4.4843 0.00000 199 4.6578 0.00000 200 4.6896 0.00000 201 4.8064 0.00000 202 4.8425 0.00000 203 4.8651 0.00000 204 4.9838 0.00000 205 5.0119 0.00000 206 5.0120 0.00000 207 5.0552 0.00000 208 5.2008 0.00000 209 5.2601 0.00000 210 5.3654 0.00000 211 5.4044 0.00000 212 5.4914 0.00000 213 5.5939 0.00000 214 5.6018 0.00000 215 5.6603 0.00000 216 5.6619 0.00000 217 5.6838 0.00000 218 5.7236 0.00000 219 5.7828 0.00000 220 5.8282 0.00000 221 5.8773 0.00000 222 5.8851 0.00000 223 5.9288 0.00000 224 6.0189 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289206 Edisp (eV): -5.30963 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78653.78108 79033.92315-85562.62882 -394.06872 381.81027 322.69715 Hartree 83428.29708 83758.97758-77802.40793 -201.80401 190.54561 187.14060 E(xc) -1470.67129 -1470.11019 -1473.81728 -0.92161 1.00192 0.89096 Local ************************158999.39671 560.09868 -535.58800 -482.76290 n-local -842.88347 -835.66780 -856.93876 -3.09185 0.66400 1.02933 augment 207.07363 208.90047 219.98554 2.28245 -2.38162 -1.66480 Kinetic 6067.23019 6080.50663 6266.16115 37.91852 -35.67218 -28.57800 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69026 -6.43801 -5.84093 0.07241 -0.13391 -0.00151 ------------------------------------------------------------------------------------- Total 3.33101 1.00468 -3.35166 0.48587 0.24610 -1.24917 in kB 2.87534 0.86725 -2.89316 0.41941 0.21243 -1.07828 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.335E+01 0.164E+01 0.145E+03 -.280E+01 -.111E+01 -.146E+03 -.545E+00 -.563E+00 0.149E+01 -.682E-03 0.345E-03 -.122E-02 0.335E+01 0.164E+01 0.145E+03 -.280E+01 -.111E+01 -.146E+03 -.545E+00 -.563E+00 0.149E+01 -.682E-03 0.345E-03 -.122E-02 0.173E-02 0.481E+00 -.279E+03 -.241E+00 -.109E+01 0.278E+03 0.238E+00 0.622E+00 0.111E+01 -.586E-04 0.502E-03 -.118E-02 0.173E-02 0.481E+00 -.279E+03 -.241E+00 -.109E+01 0.278E+03 0.238E+00 0.622E+00 0.111E+01 -.586E-04 0.502E-03 -.118E-02 -.963E+01 -.693E+01 -.288E+03 0.827E+01 0.843E+01 0.282E+03 0.133E+01 -.148E+01 0.594E+01 0.104E-02 -.202E-02 -.381E-02 0.505E+01 0.246E+01 0.992E+03 -.627E+01 -.536E+01 -.998E+03 0.124E+01 0.283E+01 0.609E+01 0.388E-02 0.229E-03 0.386E-03 -.963E+01 -.693E+01 -.288E+03 0.827E+01 0.843E+01 0.282E+03 0.133E+01 -.148E+01 0.594E+01 0.104E-02 -.202E-02 -.381E-02 0.505E+01 0.246E+01 0.992E+03 -.627E+01 -.536E+01 -.998E+03 0.124E+01 0.283E+01 0.609E+01 0.388E-02 0.229E-03 0.386E-03 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 0.356E-03 -.218E-02 -.360E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.662E-03 0.584E-02 0.245E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 0.356E-03 -.218E-02 -.360E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.662E-03 0.584E-02 0.245E-02 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.191E+01 -.109E+02 -.304E+02 -.133E-02 -.115E-02 -.185E-02 -.157E+02 0.234E+03 0.125E+04 0.189E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.328E+02 0.249E-02 -.118E-01 -.838E-02 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.191E+01 -.109E+02 -.304E+02 -.133E-02 -.115E-02 -.185E-02 -.157E+02 0.234E+03 0.125E+04 0.189E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.328E+02 0.249E-02 -.118E-01 -.838E-02 0.789E+01 -.202E+03 0.363E+02 -.104E+02 0.243E+03 -.672E+02 0.249E+01 -.408E+02 0.309E+02 -.334E-03 -.175E-02 -.267E-02 0.599E+02 0.980E+02 0.479E+03 -.647E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.294E+02 -.419E-03 -.282E-02 0.666E-02 0.789E+01 -.202E+03 0.363E+02 -.104E+02 0.243E+03 -.672E+02 0.249E+01 -.408E+02 0.309E+02 -.334E-03 -.175E-02 -.267E-02 0.599E+02 0.980E+02 0.479E+03 -.647E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.294E+02 -.419E-03 -.282E-02 0.666E-02 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.782E+01 0.128E-02 0.532E-03 -.345E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.721E+01 0.622E-02 0.438E-02 0.208E-03 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.782E+01 0.128E-02 0.532E-03 -.345E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.721E+01 0.622E-02 0.438E-02 0.208E-03 -.481E+01 -.158E+02 0.194E+03 -.109E+02 0.954E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.448E-03 0.174E-02 -.378E-02 0.159E+02 0.291E+02 0.594E+03 -.678E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.433E-03 0.136E-03 -.321E-02 -.481E+01 -.158E+02 0.194E+03 -.109E+02 0.954E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.448E-03 0.174E-02 -.378E-02 0.159E+02 0.291E+02 0.594E+03 -.678E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.433E-03 0.136E-03 -.321E-02 -.375E+02 0.402E+02 0.942E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.917E+01 -.190E+02 0.408E-03 -.651E-02 -.589E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.619E+02 -.718E+03 0.225E+02 -.695E+01 -.119E+02 0.201E-02 -.785E-03 -.181E-02 -.375E+02 0.402E+02 0.942E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.917E+01 -.190E+02 0.408E-03 -.651E-02 -.589E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.619E+02 -.718E+03 0.225E+02 -.695E+01 -.119E+02 0.201E-02 -.785E-03 -.181E-02 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.372E+02 -.138E+03 0.201E+02 -.868E+01 -.316E+02 0.107E-03 0.641E-03 -.417E-02 -.577E+02 -.886E+01 0.522E+03 0.443E+02 -.422E+01 -.495E+03 0.135E+02 0.131E+02 -.266E+02 0.390E-04 0.197E-03 -.177E-02 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.372E+02 -.138E+03 0.201E+02 -.868E+01 -.316E+02 0.107E-03 0.641E-03 -.417E-02 -.577E+02 -.886E+01 0.522E+03 0.443E+02 -.422E+01 -.495E+03 0.135E+02 0.131E+02 -.266E+02 0.390E-04 0.197E-03 -.177E-02 0.435E+01 -.808E+01 -.754E+03 -.220E+02 0.937E+01 0.782E+03 0.177E+02 -.126E+01 -.281E+02 -.973E-03 0.201E-02 -.297E-02 0.310E+02 0.805E+01 -.108E+04 -.521E+02 0.821E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.154E-02 0.435E-03 -.294E-02 0.435E+01 -.808E+01 -.754E+03 -.220E+02 0.937E+01 0.782E+03 0.177E+02 -.126E+01 -.281E+02 -.973E-03 0.201E-02 -.297E-02 0.310E+02 0.805E+01 -.108E+04 -.521E+02 0.821E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.154E-02 0.435E-03 -.294E-02 0.195E+01 0.135E+01 -.787E+03 0.145E+02 0.107E+01 0.814E+03 -.165E+02 -.241E+01 -.267E+02 -.571E-03 -.284E-03 -.297E-02 -.324E+02 0.984E+01 -.108E+04 0.543E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.269E+02 -.227E-02 0.811E-03 -.281E-02 0.195E+01 0.135E+01 -.787E+03 0.145E+02 0.107E+01 0.814E+03 -.165E+02 -.241E+01 -.267E+02 -.571E-03 -.284E-03 -.297E-02 -.324E+02 0.984E+01 -.108E+04 0.543E+02 0.760E+01 0.110E+04 -.219E+02 -.175E+02 -.269E+02 -.227E-02 0.811E-03 -.281E-02 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.398E+02 0.106E+04 -.248E+02 -.574E+01 0.336E+02 -.187E-02 0.204E-02 -.392E-03 0.596E+01 -.905E+01 -.396E+03 -.481E+01 0.240E+02 0.421E+03 -.116E+01 -.150E+02 -.248E+02 -.605E-03 0.174E-02 -.496E-02 -.295E+02 -.341E+02 -.110E+04 0.543E+02 0.398E+02 0.106E+04 -.248E+02 -.574E+01 0.336E+02 -.187E-02 0.204E-02 -.392E-03 0.596E+01 -.905E+01 -.396E+03 -.481E+01 0.240E+02 0.421E+03 -.116E+01 -.150E+02 -.248E+02 -.605E-03 0.174E-02 -.496E-02 0.881E+01 -.536E+02 -.245E+02 -.104E+02 0.600E+02 0.296E+02 0.163E+01 -.643E+01 -.507E+01 -.165E-03 0.310E-03 -.509E-03 0.117E+01 0.122E+02 0.173E+03 0.581E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.455E+01 -.488E-03 0.631E-03 0.550E-03 0.881E+01 -.536E+02 -.245E+02 -.104E+02 0.600E+02 0.296E+02 0.163E+01 -.643E+01 -.507E+01 -.165E-03 0.310E-03 -.509E-03 0.117E+01 0.122E+02 0.173E+03 0.581E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.455E+01 -.488E-03 0.631E-03 0.550E-03 -.498E+02 0.316E+02 -.390E+01 0.560E+02 -.360E+02 0.711E+01 -.618E+01 0.446E+01 -.320E+01 -.480E-04 0.142E-03 -.678E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 0.324E-03 -.472E-03 -.683E-05 -.498E+02 0.316E+02 -.390E+01 0.560E+02 -.360E+02 0.711E+01 -.618E+01 0.446E+01 -.320E+01 -.480E-04 0.142E-03 -.678E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 0.324E-03 -.472E-03 -.683E-05 0.567E+02 0.513E+02 0.539E+02 -.629E+02 -.564E+02 -.565E+02 0.615E+01 0.507E+01 0.255E+01 0.614E-03 -.106E-04 -.808E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.250E+00 0.445E-03 0.124E-03 -.572E-04 0.567E+02 0.513E+02 0.539E+02 -.629E+02 -.564E+02 -.565E+02 0.615E+01 0.507E+01 0.255E+01 0.614E-03 -.106E-04 -.808E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.250E+00 0.445E-03 0.124E-03 -.572E-04 0.246E+02 -.579E+02 0.240E+02 -.275E+02 0.651E+02 -.247E+02 0.286E+01 -.728E+01 0.754E+00 0.293E-03 -.565E-03 -.869E-03 -.848E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.475E+01 0.190E-03 -.710E-03 -.628E-03 0.246E+02 -.579E+02 0.240E+02 -.275E+02 0.651E+02 -.247E+02 0.286E+01 -.728E+01 0.754E+00 0.293E-03 -.565E-03 -.869E-03 -.848E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.475E+01 0.190E-03 -.710E-03 -.628E-03 -.674E+02 -.204E+02 0.759E+02 0.745E+02 0.219E+02 -.791E+02 -.712E+01 -.159E+01 0.325E+01 0.581E-03 0.128E-04 -.961E-03 0.136E+01 -.245E+01 0.162E+03 -.476E+01 0.299E+01 -.167E+03 0.342E+01 -.541E+00 0.471E+01 0.216E-03 0.318E-04 -.227E-03 -.674E+02 -.204E+02 0.759E+02 0.745E+02 0.219E+02 -.791E+02 -.712E+01 -.159E+01 0.325E+01 0.581E-03 0.128E-04 -.961E-03 0.136E+01 -.245E+01 0.162E+03 -.476E+01 0.299E+01 -.167E+03 0.342E+01 -.541E+00 0.471E+01 0.216E-03 0.318E-04 -.227E-03 0.300E+02 0.264E+02 0.820E+02 -.322E+02 -.303E+02 -.858E+02 0.218E+01 0.382E+01 0.381E+01 -.285E-03 -.505E-03 -.106E-02 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.161E+01 -.282E-03 -.909E-05 -.316E-03 0.300E+02 0.264E+02 0.820E+02 -.322E+02 -.303E+02 -.858E+02 0.218E+01 0.382E+01 0.381E+01 -.285E-03 -.505E-03 -.106E-02 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.161E+01 -.282E-03 -.909E-05 -.316E-03 0.317E+01 -.216E+02 -.400E+02 -.434E+01 0.260E+02 0.343E+02 0.118E+01 -.432E+01 0.570E+01 -.907E-04 0.104E-04 -.528E-03 0.152E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.274E+00 0.717E+01 0.246E+01 0.303E-03 -.568E-03 -.628E-03 0.317E+01 -.216E+02 -.400E+02 -.434E+01 0.260E+02 0.343E+02 0.118E+01 -.432E+01 0.570E+01 -.907E-04 0.104E-04 -.528E-03 0.152E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.274E+00 0.717E+01 0.246E+01 0.303E-03 -.568E-03 -.628E-03 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.171E+02 0.102E+03 -.620E+01 0.394E+01 0.139E+01 -.316E-03 0.235E-03 -.550E-03 -.522E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 0.465E-03 0.899E-04 -.598E-03 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.171E+02 0.102E+03 -.620E+01 0.394E+01 0.139E+01 -.316E-03 0.235E-03 -.550E-03 -.522E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 0.465E-03 0.899E-04 -.598E-03 0.472E+02 0.153E+02 -.105E+03 -.532E+02 -.192E+02 0.103E+03 0.596E+01 0.395E+01 0.159E+01 0.381E-03 0.213E-03 -.477E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.237E+01 0.321E+01 -.366E-03 0.584E-04 -.648E-03 0.472E+02 0.153E+02 -.105E+03 -.532E+02 -.192E+02 0.103E+03 0.596E+01 0.395E+01 0.159E+01 0.381E-03 0.213E-03 -.477E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.237E+01 0.321E+01 -.366E-03 0.584E-04 -.648E-03 -.349E+01 -.138E+02 -.493E+02 0.461E+01 0.176E+02 0.441E+02 -.113E+01 -.380E+01 0.517E+01 0.112E-03 -.244E-03 -.375E-03 -.130E+02 0.659E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.833E-01 0.748E+01 0.208E+01 -.252E-03 -.539E-03 -.603E-03 -.349E+01 -.138E+02 -.493E+02 0.461E+01 0.176E+02 0.441E+02 -.113E+01 -.380E+01 0.517E+01 0.112E-03 -.244E-03 -.375E-03 -.130E+02 0.659E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.833E-01 0.748E+01 0.208E+01 -.252E-03 -.539E-03 -.603E-03 0.616E+02 -.524E+02 -.211E+03 -.678E+02 0.576E+02 0.213E+03 0.624E+01 -.521E+01 -.228E+01 0.837E-05 -.106E-03 0.969E-05 0.382E+02 0.107E+02 -.397E+01 -.449E+02 -.123E+02 -.837E-01 0.663E+01 0.159E+01 0.402E+01 -.253E-03 -.165E-04 -.745E-03 0.616E+02 -.524E+02 -.211E+03 -.678E+02 0.576E+02 0.213E+03 0.624E+01 -.521E+01 -.228E+01 0.837E-05 -.106E-03 0.969E-05 0.382E+02 0.107E+02 -.397E+01 -.449E+02 -.123E+02 -.837E-01 0.663E+01 0.159E+01 0.402E+01 -.253E-03 -.165E-04 -.745E-03 -.139E+02 0.529E+02 -.245E+03 0.153E+02 -.586E+02 0.251E+03 -.141E+01 0.573E+01 -.607E+01 0.372E-04 0.767E-04 0.342E-03 -.333E+02 0.216E+02 -.595E+01 0.396E+02 -.243E+02 0.202E+01 -.635E+01 0.264E+01 0.389E+01 -.862E-04 0.851E-04 -.618E-03 -.139E+02 0.529E+02 -.245E+03 0.153E+02 -.586E+02 0.251E+03 -.141E+01 0.573E+01 -.607E+01 0.372E-04 0.767E-04 0.342E-03 -.333E+02 0.216E+02 -.595E+01 0.396E+02 -.243E+02 0.202E+01 -.635E+01 0.264E+01 0.389E+01 -.862E-04 0.851E-04 -.618E-03 ----------------------------------------------------------------------------------------------- -.426E+01 0.365E+02 0.152E+03 0.126E-11 0.483E-12 0.160E-11 0.424E+01 -.365E+02 -.151E+03 0.201E-01 -.188E-01 -.130E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23940 -0.11454 15.13251 0.006803 -0.003590 -0.002731 3.36583 4.83576 15.13251 0.006803 -0.003590 -0.002731 6.95918 9.13284 21.22841 -0.002301 0.001224 0.002109 3.35394 4.18254 21.22841 -0.002301 0.001224 0.002109 3.26135 8.19893 19.00708 -0.018044 0.010639 0.025458 3.80059 1.50970 12.62269 0.027031 -0.067236 -0.023666 6.86658 3.24864 19.00708 -0.018044 0.010639 0.025458 0.19535 6.46000 12.62269 0.027031 -0.067236 -0.023666 0.89957 2.46005 18.78448 0.010977 -0.020956 -0.004961 6.30106 7.38841 12.30237 0.021614 -0.003294 -0.003021 4.50481 7.41035 18.78448 0.010977 -0.020956 -0.004961 2.69582 2.43812 12.30237 0.021614 -0.003294 -0.003021 3.35078 8.75387 20.47599 -0.012215 -0.008246 -0.005289 3.89107 0.34913 11.77002 -0.002627 0.051555 0.030846 6.95601 3.80357 20.47599 -0.012215 -0.008246 -0.005289 0.28583 5.29942 11.77002 -0.002627 0.051555 0.030846 3.12242 9.34000 18.13123 -0.001924 0.001173 0.002323 3.55936 0.99098 14.09483 0.006352 0.022814 -0.003922 6.72766 4.38971 18.13123 -0.001924 0.001173 0.002323 -0.04588 5.94128 14.09483 0.006352 0.022814 -0.003922 2.09823 7.28111 18.96258 0.000676 -0.000783 -0.005401 5.09920 2.28322 12.69587 -0.022713 -0.003923 -0.001395 5.70346 2.33081 18.96258 0.000676 -0.000783 -0.005401 1.49396 7.23352 12.69587 -0.022713 -0.003923 -0.001395 1.11135 0.60145 16.57754 0.026962 -0.026416 -0.007957 5.41728 8.79244 14.20410 0.014222 0.006392 0.057943 4.71659 5.55174 16.57754 0.026962 -0.026416 -0.007957 1.81204 3.84214 14.20410 0.014222 0.006392 0.057943 1.84700 5.19511 16.62865 0.009787 0.031482 0.002695 4.88437 4.59322 13.88970 0.000381 -0.001670 0.000342 5.45224 0.24482 16.62865 0.009787 0.031482 0.002695 1.27914 9.54351 13.88970 0.000381 -0.001670 0.000342 0.51550 7.71563 15.87527 0.002279 -0.024381 -0.026166 6.70640 1.89167 14.62407 0.004853 0.008006 -0.004473 4.12074 2.76533 15.87527 0.002279 -0.024381 -0.026166 3.10116 6.84196 14.62407 0.004853 0.008006 -0.004473 1.28092 0.57646 20.65130 -0.009413 0.017296 0.000019 1.27184 7.88820 22.01056 -0.009396 -0.018772 -0.012185 4.88616 5.52676 20.65130 -0.009413 0.017296 0.000019 4.87708 2.93791 22.01056 -0.009396 -0.018772 -0.012185 1.78671 5.50985 20.77897 -0.002237 -0.012171 0.016708 1.85404 2.90725 21.97937 -0.009567 0.000178 -0.006407 5.39194 0.55956 20.77897 -0.002237 -0.012171 0.016708 5.45928 7.85755 21.97937 -0.009567 0.000178 -0.006407 3.45099 5.10623 23.16243 -0.011811 0.018298 -0.007984 3.31755 3.36384 19.40623 -0.005102 0.006523 -0.001125 7.05622 0.15594 23.16243 -0.011811 0.018298 -0.007984 6.92279 8.31414 19.40623 -0.005102 0.006523 -0.001125 0.93455 1.34107 17.18478 -0.004962 0.015479 0.009441 5.74414 8.25803 13.37008 0.006413 -0.009785 -0.031575 4.53979 6.29136 17.18478 -0.004962 0.015479 0.009441 2.13890 3.30773 13.37008 0.006413 -0.009785 -0.031575 1.83955 0.08607 16.97556 -0.010909 0.016600 -0.009271 4.72874 9.44374 13.91115 -0.019693 0.016608 -0.013542 5.44478 5.03636 16.97556 -0.010909 0.016600 -0.009271 1.12351 4.49345 13.91115 -0.019693 0.016608 -0.013542 1.11933 4.62008 16.32861 -0.018167 -0.018994 -0.011656 5.73519 5.12260 13.91687 -0.000311 -0.004842 0.001341 4.72456 9.57037 16.32861 -0.018167 -0.018994 -0.011656 2.12995 0.17231 13.91687 -0.000311 -0.004842 0.001341 1.47046 6.10474 16.52322 0.003280 -0.022582 0.011058 4.97519 3.83360 13.24082 0.009619 0.011633 0.005254 5.07570 1.15444 16.52322 0.003280 -0.022582 0.011058 1.36996 8.78390 13.24082 0.009619 0.011633 0.005254 1.39445 7.90761 15.47070 0.001242 -0.011882 0.015721 6.09971 1.99936 13.78674 0.003834 -0.003127 0.007231 4.99969 2.95732 15.47070 0.001242 -0.011882 0.015721 2.49447 6.94965 13.78674 0.003834 -0.003127 0.007231 0.15505 7.03166 15.17349 0.014593 0.013422 0.013615 0.32517 2.37756 14.41577 -0.001303 -0.006740 0.004449 3.76029 2.08136 15.17349 0.014593 0.013422 0.013615 3.93040 7.32785 14.41577 -0.001303 -0.006740 0.004449 1.12505 1.17223 19.85649 -0.003215 -0.000334 -0.004253 1.24438 6.95098 21.67584 -0.002812 0.013873 0.000401 4.73029 6.12253 19.85649 -0.003215 -0.000334 -0.004253 4.84962 2.00069 21.67584 -0.002812 0.013873 0.000401 2.10501 0.05164 20.45326 0.007043 0.000962 0.000882 2.11409 8.20867 21.58309 0.002534 -0.000628 -0.014853 5.71024 5.00194 20.45326 0.007043 0.000962 0.000882 5.71933 3.25838 21.58309 0.002534 -0.000628 -0.014853 0.97561 4.96953 20.55200 0.001294 -0.004580 0.006634 1.00982 3.20871 21.54937 -0.003374 0.000540 0.003940 4.58084 0.01923 20.55200 0.001294 -0.004580 0.006634 4.61506 8.15900 21.54937 -0.003374 0.000540 0.003940 1.95626 6.11081 19.96971 -0.000824 0.001129 -0.008360 1.86077 1.95629 21.69952 -0.007970 0.015473 -0.002011 5.56149 1.16052 19.96971 -0.000824 0.001129 -0.008360 5.46600 6.90659 21.69952 -0.007970 0.015473 -0.002011 2.72571 5.68883 23.44614 0.008596 0.003792 -0.009388 2.49565 3.15701 18.90131 -0.000981 0.000276 0.003449 6.33095 0.73853 23.44614 0.008596 0.003792 -0.009388 6.10089 8.10730 18.90131 -0.000981 0.000276 0.003449 -0.01677 -0.49247 23.87403 -0.011610 -0.007071 0.002435 0.50108 7.97961 18.91572 0.003096 -0.003364 -0.002704 3.58847 4.45783 23.87403 -0.011610 -0.007071 0.002435 4.10632 3.02932 18.91572 0.003096 -0.003364 -0.002704 ----------------------------------------------------------------------------------- total drift: -0.007461 -0.001275 -0.013492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7711217020 eV energy without entropy= -504.7711216943 energy(sigma->0) = -504.77112170 d Force = 0.2665354E-03[-0.111E-03, 0.645E-03] d Energy = 0.2829473E-03-0.164E-04 d Force =-0.8284376E+00[-0.828E+00,-0.829E+00] d Ewald =-0.8284378E+00 0.226E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1233299E-03 (-0.1007502E-02) number of electron 320.0000005 magnetization augmentation part 24.2928068 magnetization free energy = -0.499461614537E+03 energy without entropy= -0.499461614530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1845500E-04 (-0.2145335E-04) number of electron 320.0000005 magnetization augmentation part 24.2928790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.0015 free energy = -0.499461632992E+03 energy without entropy= -0.499461632986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1125340E-05 (-0.4553912E-06) number of electron 320.0000005 magnetization augmentation part 24.2928790 magnetization free energy = -0.499461631867E+03 energy without entropy= -0.499461631861E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6254 2 -41.6254 3 -44.6083 4 -44.6083 5-100.0676 6 -96.0148 7-100.0676 8 -96.0148 9 -79.8402 10 -75.6814 11 -79.8402 12 -75.6814 13 -80.1635 14 -75.2786 15 -80.1635 16 -75.2786 17 -79.4006 18 -76.1567 19 -79.4006 20 -76.1567 21 -79.7503 22 -75.9223 23 -79.7503 24 -75.9223 25 -78.5414 26 -77.0748 27 -78.5414 28 -77.0748 29 -78.3876 30 -76.6458 31 -78.3876 32 -76.6458 33 -77.5365 34 -77.2707 35 -77.5365 36 -77.2707 37 -80.7480 38 -80.7579 39 -80.7480 40 -80.7579 41 -80.6888 42 -80.5534 43 -80.6888 44 -80.5534 45 -81.6599 46 -79.8859 47 -81.6599 48 -79.8859 49 -42.4795 50 -39.3872 51 -42.4795 52 -39.3872 53 -42.3218 54 -40.5035 55 -42.3218 56 -40.5035 57 -42.2875 58 -39.8225 59 -42.2875 60 -39.8225 61 -41.8059 62 -39.7450 63 -41.8059 64 -39.7450 65 -41.3569 66 -39.7107 67 -41.3569 68 -39.7107 69 -40.0036 70 -40.9876 71 -40.0036 72 -40.9876 73 -43.7714 74 -44.1776 75 -43.7714 76 -44.1776 77 -44.0937 78 -44.1673 79 -44.0937 80 -44.1673 81 -44.0029 82 -44.0767 83 -44.0029 84 -44.0767 85 -43.4298 86 -44.0373 87 -43.4298 88 -44.0373 89 -45.5216 90 -43.2707 91 -45.5216 92 -43.2707 93 -45.4813 94 -43.2340 95 -45.4813 96 -43.2340 E-fermi : -1.7142 XC(G=0): -4.2379 alpha+bet : -3.1374 Fermi energy: -1.7142453502 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5161 2.00000 2 -28.4982 2.00000 3 -26.3628 2.00000 4 -26.3537 2.00000 5 -25.7184 2.00000 6 -25.6252 2.00000 7 -25.5164 2.00000 8 -25.4378 2.00000 9 -25.4082 2.00000 10 -25.1818 2.00000 11 -25.0577 2.00000 12 -25.0131 2.00000 13 -24.6110 2.00000 14 -24.6036 2.00000 15 -24.4144 2.00000 16 -24.3919 2.00000 17 -24.3813 2.00000 18 -24.3609 2.00000 19 -24.3112 2.00000 20 -24.3006 2.00000 21 -24.1294 2.00000 22 -24.0249 2.00000 23 -23.3023 2.00000 24 -23.2786 2.00000 25 -23.1192 2.00000 26 -23.1175 2.00000 27 -22.1539 2.00000 28 -22.1534 2.00000 29 -21.8149 2.00000 30 -21.8066 2.00000 31 -21.6151 2.00000 32 -21.5323 2.00000 33 -21.2989 2.00000 34 -21.1855 2.00000 35 -20.3552 2.00000 36 -20.2914 2.00000 37 -20.2697 2.00000 38 -20.2394 2.00000 39 -20.0812 2.00000 40 -20.0064 2.00000 41 -14.8291 2.00000 42 -14.4312 2.00000 43 -14.2254 2.00000 44 -14.2026 2.00000 45 -13.8465 2.00000 46 -13.7235 2.00000 47 -13.4601 2.00000 48 -13.1300 2.00000 49 -12.9631 2.00000 50 -12.8474 2.00000 51 -12.8381 2.00000 52 -12.7966 2.00000 53 -12.5955 2.00000 54 -12.5674 2.00000 55 -12.0630 2.00000 56 -11.8401 2.00000 57 -11.7559 2.00000 58 -11.6167 2.00000 59 -11.5605 2.00000 60 -11.3376 2.00000 61 -11.3075 2.00000 62 -11.2132 2.00000 63 -11.0048 2.00000 64 -10.8174 2.00000 65 -10.8075 2.00000 66 -10.7285 2.00000 67 -10.6773 2.00000 68 -10.6748 2.00000 69 -10.5833 2.00000 70 -10.4553 2.00000 71 -10.4034 2.00000 72 -10.2144 2.00000 73 -10.1688 2.00000 74 -10.0511 2.00000 75 -10.0324 2.00000 76 -10.0154 2.00000 77 -9.9605 2.00000 78 -9.7766 2.00000 79 -9.7440 2.00000 80 -9.7427 2.00000 81 -9.7329 2.00000 82 -9.6085 2.00000 83 -9.5935 2.00000 84 -9.4749 2.00000 85 -9.1712 2.00000 86 -8.8722 2.00000 87 -8.7110 2.00000 88 -8.6891 2.00000 89 -8.5029 2.00000 90 -8.4853 2.00000 91 -8.4783 2.00000 92 -8.3539 2.00000 93 -8.3456 2.00000 94 -8.3160 2.00000 95 -8.1967 2.00000 96 -8.1409 2.00000 97 -8.0886 2.00000 98 -8.0593 2.00000 99 -7.9616 2.00000 100 -7.9612 2.00000 101 -7.9031 2.00000 102 -7.8957 2.00000 103 -7.8775 2.00000 104 -7.8317 2.00000 105 -7.8071 2.00000 106 -7.7909 2.00000 107 -7.7434 2.00000 108 -7.7291 2.00000 109 -7.7115 2.00000 110 -7.5197 2.00000 111 -7.4901 2.00000 112 -7.4530 2.00000 113 -7.4431 2.00000 114 -7.3009 2.00000 115 -7.1236 2.00000 116 -6.9296 2.00000 117 -6.7996 2.00000 118 -6.7676 2.00000 119 -6.7469 2.00000 120 -6.7037 2.00000 121 -6.6983 2.00000 122 -6.6689 2.00000 123 -6.4705 2.00000 124 -6.4651 2.00000 125 -6.3266 2.00000 126 -6.3147 2.00000 127 -6.2218 2.00000 128 -6.2170 2.00000 129 -6.1676 2.00000 130 -6.0337 2.00000 131 -6.0240 2.00000 132 -5.9663 2.00000 133 -5.3704 2.00000 134 -5.2983 2.00000 135 -5.2879 2.00000 136 -5.1904 2.00000 137 -5.0133 2.00000 138 -4.9497 2.00000 139 -4.8260 2.00000 140 -4.7459 2.00000 141 -4.4862 2.00000 142 -4.4709 2.00000 143 -4.4079 2.00000 144 -4.2655 2.00000 145 -4.2523 2.00000 146 -4.1341 2.00000 147 -3.9129 2.00000 148 -3.8874 2.00000 149 -3.7939 2.00000 150 -3.7820 2.00000 151 -3.6835 2.00000 152 -3.6605 2.00000 153 -3.5597 2.00000 154 -3.4187 2.00000 155 -2.4472 2.00000 156 -2.3871 2.00000 157 -2.2298 2.00000 158 -2.1281 2.00000 159 -1.9328 2.00000 160 -1.9063 2.00000 161 -1.5256 0.00000 162 -0.3211 0.00000 163 -0.0098 0.00000 164 0.3473 0.00000 165 1.0428 0.00000 166 1.2427 0.00000 167 1.4826 0.00000 168 1.8377 0.00000 169 1.9447 0.00000 170 1.9769 0.00000 171 1.9912 0.00000 172 2.2121 0.00000 173 2.4535 0.00000 174 2.5131 0.00000 175 2.6978 0.00000 176 2.7725 0.00000 177 2.8490 0.00000 178 2.9574 0.00000 179 2.9783 0.00000 180 3.0052 0.00000 181 3.0084 0.00000 182 3.1709 0.00000 183 3.1760 0.00000 184 3.2693 0.00000 185 3.3446 0.00000 186 3.4995 0.00000 187 3.5715 0.00000 188 3.7383 0.00000 189 3.7550 0.00000 190 3.7646 0.00000 191 3.8113 0.00000 192 3.9471 0.00000 193 4.1196 0.00000 194 4.1348 0.00000 195 4.1603 0.00000 196 4.2133 0.00000 197 4.2957 0.00000 198 4.4717 0.00000 199 4.4944 0.00000 200 4.6243 0.00000 201 4.7157 0.00000 202 4.9082 0.00000 203 4.9565 0.00000 204 5.0175 0.00000 205 5.1839 0.00000 206 5.2304 0.00000 207 5.2788 0.00000 208 5.2907 0.00000 209 5.3374 0.00000 210 5.3428 0.00000 211 5.4653 0.00000 212 5.4884 0.00000 213 5.5641 0.00000 214 5.5876 0.00000 215 5.6487 0.00000 216 5.6642 0.00000 217 5.7135 0.00000 218 5.7910 0.00000 219 5.8102 0.00000 220 5.8851 0.00000 221 5.8911 0.00000 222 5.9502 0.00000 223 5.9769 0.00000 224 6.0526 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5094 2.00000 2 -28.5004 2.00000 3 -26.3601 2.00000 4 -26.3556 2.00000 5 -25.6998 2.00000 6 -25.6549 2.00000 7 -25.4942 2.00000 8 -25.4564 2.00000 9 -25.3627 2.00000 10 -25.2499 2.00000 11 -25.0511 2.00000 12 -25.0300 2.00000 13 -24.6692 2.00000 14 -24.6561 2.00000 15 -24.4225 2.00000 16 -24.4089 2.00000 17 -24.4079 2.00000 18 -24.3966 2.00000 19 -24.2017 2.00000 20 -24.1697 2.00000 21 -24.1074 2.00000 22 -24.0297 2.00000 23 -23.2975 2.00000 24 -23.2855 2.00000 25 -23.1189 2.00000 26 -23.1180 2.00000 27 -22.1506 2.00000 28 -22.1500 2.00000 29 -21.8441 2.00000 30 -21.8433 2.00000 31 -21.5693 2.00000 32 -21.5278 2.00000 33 -21.2619 2.00000 34 -21.2083 2.00000 35 -20.3380 2.00000 36 -20.3009 2.00000 37 -20.2719 2.00000 38 -20.2619 2.00000 39 -20.0569 2.00000 40 -20.0196 2.00000 41 -14.8056 2.00000 42 -14.6295 2.00000 43 -14.2203 2.00000 44 -14.2084 2.00000 45 -13.8540 2.00000 46 -13.7758 2.00000 47 -13.3150 2.00000 48 -13.2683 2.00000 49 -13.0813 2.00000 50 -13.0118 2.00000 51 -12.7786 2.00000 52 -12.7478 2.00000 53 -12.5733 2.00000 54 -12.5055 2.00000 55 -11.9720 2.00000 56 -11.9150 2.00000 57 -11.5826 2.00000 58 -11.5091 2.00000 59 -11.4691 2.00000 60 -11.2793 2.00000 61 -11.2519 2.00000 62 -11.2118 2.00000 63 -10.9620 2.00000 64 -10.8439 2.00000 65 -10.8108 2.00000 66 -10.7596 2.00000 67 -10.7100 2.00000 68 -10.6327 2.00000 69 -10.5727 2.00000 70 -10.4788 2.00000 71 -10.2826 2.00000 72 -10.2092 2.00000 73 -10.1098 2.00000 74 -10.0668 2.00000 75 -10.0322 2.00000 76 -9.9816 2.00000 77 -9.9648 2.00000 78 -9.9505 2.00000 79 -9.7696 2.00000 80 -9.7528 2.00000 81 -9.6807 2.00000 82 -9.5758 2.00000 83 -9.5540 2.00000 84 -9.4524 2.00000 85 -9.1168 2.00000 86 -8.8751 2.00000 87 -8.8006 2.00000 88 -8.7049 2.00000 89 -8.5667 2.00000 90 -8.5427 2.00000 91 -8.3944 2.00000 92 -8.3644 2.00000 93 -8.3098 2.00000 94 -8.2749 2.00000 95 -8.1927 2.00000 96 -8.1132 2.00000 97 -8.0840 2.00000 98 -8.0666 2.00000 99 -8.0461 2.00000 100 -8.0275 2.00000 101 -8.0044 2.00000 102 -7.9669 2.00000 103 -7.9242 2.00000 104 -7.8229 2.00000 105 -7.7996 2.00000 106 -7.7473 2.00000 107 -7.7217 2.00000 108 -7.6998 2.00000 109 -7.6485 2.00000 110 -7.5158 2.00000 111 -7.4864 2.00000 112 -7.4742 2.00000 113 -7.4324 2.00000 114 -7.4259 2.00000 115 -7.0639 2.00000 116 -7.0230 2.00000 117 -6.8225 2.00000 118 -6.8062 2.00000 119 -6.7214 2.00000 120 -6.7027 2.00000 121 -6.6651 2.00000 122 -6.6161 2.00000 123 -6.4042 2.00000 124 -6.3874 2.00000 125 -6.3335 2.00000 126 -6.3227 2.00000 127 -6.2776 2.00000 128 -6.1919 2.00000 129 -6.1680 2.00000 130 -6.1524 2.00000 131 -6.0813 2.00000 132 -6.0587 2.00000 133 -5.3650 2.00000 134 -5.3287 2.00000 135 -5.2877 2.00000 136 -5.2026 2.00000 137 -4.9905 2.00000 138 -4.9523 2.00000 139 -4.8102 2.00000 140 -4.7769 2.00000 141 -4.4858 2.00000 142 -4.4784 2.00000 143 -4.3514 2.00000 144 -4.2953 2.00000 145 -4.2574 2.00000 146 -4.2109 2.00000 147 -3.9271 2.00000 148 -3.9197 2.00000 149 -3.7670 2.00000 150 -3.7547 2.00000 151 -3.6830 2.00000 152 -3.6816 2.00000 153 -3.5137 2.00000 154 -3.4438 2.00000 155 -2.4180 2.00000 156 -2.3897 2.00000 157 -2.2007 2.00000 158 -2.1504 2.00000 159 -1.9335 2.00000 160 -1.9210 2.00000 161 -1.1785 0.00000 162 -0.4646 0.00000 163 0.3339 0.00000 164 0.4018 0.00000 165 0.7621 0.00000 166 1.1396 0.00000 167 1.5257 0.00000 168 1.5975 0.00000 169 1.7709 0.00000 170 1.8584 0.00000 171 2.1839 0.00000 172 2.3466 0.00000 173 2.4544 0.00000 174 2.4855 0.00000 175 2.5989 0.00000 176 2.7272 0.00000 177 2.7639 0.00000 178 2.9227 0.00000 179 3.0631 0.00000 180 3.0935 0.00000 181 3.1511 0.00000 182 3.1628 0.00000 183 3.2873 0.00000 184 3.3723 0.00000 185 3.3812 0.00000 186 3.4827 0.00000 187 3.5257 0.00000 188 3.7105 0.00000 189 3.7556 0.00000 190 3.8383 0.00000 191 3.8898 0.00000 192 4.0488 0.00000 193 4.1718 0.00000 194 4.2020 0.00000 195 4.2680 0.00000 196 4.3729 0.00000 197 4.4739 0.00000 198 4.5254 0.00000 199 4.5996 0.00000 200 4.6461 0.00000 201 4.7930 0.00000 202 4.8092 0.00000 203 4.8828 0.00000 204 4.9735 0.00000 205 4.9962 0.00000 206 5.1174 0.00000 207 5.1468 0.00000 208 5.2016 0.00000 209 5.3042 0.00000 210 5.4160 0.00000 211 5.4189 0.00000 212 5.5155 0.00000 213 5.5196 0.00000 214 5.5411 0.00000 215 5.6351 0.00000 216 5.6498 0.00000 217 5.7505 0.00000 218 5.7852 0.00000 219 5.8074 0.00000 220 5.8454 0.00000 221 5.9150 0.00000 222 5.9303 0.00000 223 6.0069 0.00000 224 6.0339 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5072 2.00000 2 -28.5072 2.00000 3 -26.3582 2.00000 4 -26.3582 2.00000 5 -25.6664 2.00000 6 -25.6664 2.00000 7 -25.5333 2.00000 8 -25.5333 2.00000 9 -25.2134 2.00000 10 -25.2134 2.00000 11 -25.0716 2.00000 12 -25.0716 2.00000 13 -24.6057 2.00000 14 -24.6057 2.00000 15 -24.4033 2.00000 16 -24.4033 2.00000 17 -24.3707 2.00000 18 -24.3707 2.00000 19 -24.3069 2.00000 20 -24.3069 2.00000 21 -24.0725 2.00000 22 -24.0725 2.00000 23 -23.2908 2.00000 24 -23.2908 2.00000 25 -23.1185 2.00000 26 -23.1185 2.00000 27 -22.1536 2.00000 28 -22.1536 2.00000 29 -21.8122 2.00000 30 -21.8122 2.00000 31 -21.5714 2.00000 32 -21.5714 2.00000 33 -21.2466 2.00000 34 -21.2466 2.00000 35 -20.3195 2.00000 36 -20.3195 2.00000 37 -20.2533 2.00000 38 -20.2533 2.00000 39 -20.0451 2.00000 40 -20.0451 2.00000 41 -14.6825 2.00000 42 -14.6825 2.00000 43 -14.2148 2.00000 44 -14.2148 2.00000 45 -13.6148 2.00000 46 -13.6148 2.00000 47 -13.4217 2.00000 48 -13.4217 2.00000 49 -12.9087 2.00000 50 -12.9087 2.00000 51 -12.8231 2.00000 52 -12.8231 2.00000 53 -12.6216 2.00000 54 -12.6216 2.00000 55 -11.9026 2.00000 56 -11.9026 2.00000 57 -11.6250 2.00000 58 -11.6250 2.00000 59 -11.4726 2.00000 60 -11.4726 2.00000 61 -11.2864 2.00000 62 -11.2864 2.00000 63 -10.8911 2.00000 64 -10.8911 2.00000 65 -10.7620 2.00000 66 -10.7620 2.00000 67 -10.7368 2.00000 68 -10.7368 2.00000 69 -10.5741 2.00000 70 -10.5741 2.00000 71 -10.2732 2.00000 72 -10.2732 2.00000 73 -10.0878 2.00000 74 -10.0878 2.00000 75 -10.0107 2.00000 76 -10.0107 2.00000 77 -9.8309 2.00000 78 -9.8309 2.00000 79 -9.7189 2.00000 80 -9.7189 2.00000 81 -9.6981 2.00000 82 -9.6981 2.00000 83 -9.5706 2.00000 84 -9.5706 2.00000 85 -8.9864 2.00000 86 -8.9864 2.00000 87 -8.6957 2.00000 88 -8.6957 2.00000 89 -8.5088 2.00000 90 -8.5088 2.00000 91 -8.4415 2.00000 92 -8.4415 2.00000 93 -8.3253 2.00000 94 -8.3253 2.00000 95 -8.1410 2.00000 96 -8.1410 2.00000 97 -8.0696 2.00000 98 -8.0696 2.00000 99 -8.0133 2.00000 100 -8.0133 2.00000 101 -7.9360 2.00000 102 -7.9360 2.00000 103 -7.8409 2.00000 104 -7.8409 2.00000 105 -7.7492 2.00000 106 -7.7492 2.00000 107 -7.7191 2.00000 108 -7.7191 2.00000 109 -7.5494 2.00000 110 -7.5494 2.00000 111 -7.4760 2.00000 112 -7.4760 2.00000 113 -7.4240 2.00000 114 -7.4240 2.00000 115 -7.0734 2.00000 116 -7.0734 2.00000 117 -6.8661 2.00000 118 -6.8661 2.00000 119 -6.6998 2.00000 120 -6.6998 2.00000 121 -6.6623 2.00000 122 -6.6623 2.00000 123 -6.4264 2.00000 124 -6.4264 2.00000 125 -6.2952 2.00000 126 -6.2952 2.00000 127 -6.1959 2.00000 128 -6.1959 2.00000 129 -6.1394 2.00000 130 -6.1394 2.00000 131 -6.0021 2.00000 132 -6.0021 2.00000 133 -5.3052 2.00000 134 -5.3052 2.00000 135 -5.2352 2.00000 136 -5.2352 2.00000 137 -4.9971 2.00000 138 -4.9971 2.00000 139 -4.7809 2.00000 140 -4.7809 2.00000 141 -4.4664 2.00000 142 -4.4664 2.00000 143 -4.3116 2.00000 144 -4.3116 2.00000 145 -4.2415 2.00000 146 -4.2415 2.00000 147 -3.9175 2.00000 148 -3.9175 2.00000 149 -3.7562 2.00000 150 -3.7562 2.00000 151 -3.7013 2.00000 152 -3.7013 2.00000 153 -3.4818 2.00000 154 -3.4818 2.00000 155 -2.4086 2.00000 156 -2.4086 2.00000 157 -2.1786 2.00000 158 -2.1786 2.00000 159 -1.9256 2.00000 160 -1.9256 2.00000 161 -1.1064 0.00000 162 -1.1064 0.00000 163 0.4039 0.00000 164 0.4039 0.00000 165 1.2255 0.00000 166 1.2255 0.00000 167 1.5730 0.00000 168 1.5730 0.00000 169 1.8763 0.00000 170 1.8763 0.00000 171 2.1420 0.00000 172 2.1420 0.00000 173 2.4595 0.00000 174 2.4595 0.00000 175 2.6429 0.00000 176 2.6429 0.00000 177 2.9081 0.00000 178 2.9081 0.00000 179 3.0261 0.00000 180 3.0261 0.00000 181 3.1137 0.00000 182 3.1137 0.00000 183 3.2405 0.00000 184 3.2405 0.00000 185 3.3910 0.00000 186 3.3910 0.00000 187 3.5916 0.00000 188 3.5916 0.00000 189 3.7456 0.00000 190 3.7456 0.00000 191 3.9475 0.00000 192 3.9475 0.00000 193 4.2849 0.00000 194 4.2849 0.00000 195 4.4126 0.00000 196 4.4126 0.00000 197 4.5013 0.00000 198 4.5013 0.00000 199 4.6050 0.00000 200 4.6050 0.00000 201 4.7603 0.00000 202 4.7603 0.00000 203 4.9573 0.00000 204 4.9573 0.00000 205 5.0041 0.00000 206 5.0041 0.00000 207 5.1797 0.00000 208 5.1797 0.00000 209 5.1878 0.00000 210 5.1878 0.00000 211 5.4220 0.00000 212 5.4220 0.00000 213 5.5427 0.00000 214 5.5427 0.00000 215 5.6068 0.00000 216 5.6068 0.00000 217 5.6824 0.00000 218 5.6824 0.00000 219 5.8118 0.00000 220 5.8118 0.00000 221 5.9070 0.00000 222 5.9070 0.00000 223 5.9346 0.00000 224 5.9346 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5051 2.00000 2 -28.5047 2.00000 3 -26.3590 2.00000 4 -26.3565 2.00000 5 -25.6628 2.00000 6 -25.6450 2.00000 7 -25.5591 2.00000 8 -25.5465 2.00000 9 -25.2113 2.00000 10 -25.1929 2.00000 11 -25.0913 2.00000 12 -25.0845 2.00000 13 -24.6726 2.00000 14 -24.6709 2.00000 15 -24.4201 2.00000 16 -24.4071 2.00000 17 -24.4024 2.00000 18 -24.4017 2.00000 19 -24.1884 2.00000 20 -24.1875 2.00000 21 -24.0641 2.00000 22 -24.0604 2.00000 23 -23.2985 2.00000 24 -23.2841 2.00000 25 -23.1202 2.00000 26 -23.1175 2.00000 27 -22.1525 2.00000 28 -22.1483 2.00000 29 -21.8527 2.00000 30 -21.8403 2.00000 31 -21.5567 2.00000 32 -21.5267 2.00000 33 -21.2669 2.00000 34 -21.2114 2.00000 35 -20.3399 2.00000 36 -20.3011 2.00000 37 -20.2694 2.00000 38 -20.2623 2.00000 39 -20.0636 2.00000 40 -20.0128 2.00000 41 -14.7611 2.00000 42 -14.7092 2.00000 43 -14.2240 2.00000 44 -14.2057 2.00000 45 -13.7240 2.00000 46 -13.7165 2.00000 47 -13.4145 2.00000 48 -13.3404 2.00000 49 -13.0817 2.00000 50 -13.0381 2.00000 51 -12.8090 2.00000 52 -12.7368 2.00000 53 -12.5532 2.00000 54 -12.5447 2.00000 55 -11.8497 2.00000 56 -11.7632 2.00000 57 -11.6677 2.00000 58 -11.6389 2.00000 59 -11.4315 2.00000 60 -11.3190 2.00000 61 -11.2883 2.00000 62 -11.1263 2.00000 63 -10.9625 2.00000 64 -10.8676 2.00000 65 -10.7965 2.00000 66 -10.7850 2.00000 67 -10.7284 2.00000 68 -10.6497 2.00000 69 -10.5983 2.00000 70 -10.4489 2.00000 71 -10.2269 2.00000 72 -10.2195 2.00000 73 -10.0799 2.00000 74 -10.0772 2.00000 75 -10.0228 2.00000 76 -9.9768 2.00000 77 -9.9621 2.00000 78 -9.9303 2.00000 79 -9.7320 2.00000 80 -9.6824 2.00000 81 -9.6728 2.00000 82 -9.6681 2.00000 83 -9.5477 2.00000 84 -9.5297 2.00000 85 -9.0672 2.00000 86 -9.0093 2.00000 87 -8.7467 2.00000 88 -8.7329 2.00000 89 -8.6105 2.00000 90 -8.5530 2.00000 91 -8.3943 2.00000 92 -8.3751 2.00000 93 -8.2875 2.00000 94 -8.2698 2.00000 95 -8.1579 2.00000 96 -8.1538 2.00000 97 -8.1023 2.00000 98 -8.0860 2.00000 99 -8.0324 2.00000 100 -8.0249 2.00000 101 -7.9739 2.00000 102 -7.9612 2.00000 103 -7.8795 2.00000 104 -7.8378 2.00000 105 -7.7679 2.00000 106 -7.7467 2.00000 107 -7.6618 2.00000 108 -7.6513 2.00000 109 -7.5651 2.00000 110 -7.5519 2.00000 111 -7.5347 2.00000 112 -7.4537 2.00000 113 -7.4340 2.00000 114 -7.3796 2.00000 115 -7.1604 2.00000 116 -7.0270 2.00000 117 -6.9639 2.00000 118 -6.7502 2.00000 119 -6.7227 2.00000 120 -6.7090 2.00000 121 -6.6522 2.00000 122 -6.6402 2.00000 123 -6.4492 2.00000 124 -6.3719 2.00000 125 -6.3419 2.00000 126 -6.2675 2.00000 127 -6.2510 2.00000 128 -6.2109 2.00000 129 -6.1693 2.00000 130 -6.1533 2.00000 131 -6.0715 2.00000 132 -6.0590 2.00000 133 -5.3901 2.00000 134 -5.3074 2.00000 135 -5.2784 2.00000 136 -5.1776 2.00000 137 -5.0019 2.00000 138 -4.9231 2.00000 139 -4.8177 2.00000 140 -4.8164 2.00000 141 -4.5180 2.00000 142 -4.4060 2.00000 143 -4.3701 2.00000 144 -4.3150 2.00000 145 -4.2359 2.00000 146 -4.2174 2.00000 147 -3.9277 2.00000 148 -3.9130 2.00000 149 -3.8120 2.00000 150 -3.7250 2.00000 151 -3.6938 2.00000 152 -3.6931 2.00000 153 -3.4931 2.00000 154 -3.4421 2.00000 155 -2.4276 2.00000 156 -2.3890 2.00000 157 -2.2089 2.00000 158 -2.1372 2.00000 159 -1.9341 2.00000 160 -1.9160 2.00000 161 -0.9158 0.00000 162 -0.7605 0.00000 163 0.1957 0.00000 164 0.3095 0.00000 165 0.9092 0.00000 166 1.0746 0.00000 167 1.5514 0.00000 168 1.6797 0.00000 169 2.0533 0.00000 170 2.0887 0.00000 171 2.1009 0.00000 172 2.2832 0.00000 173 2.4882 0.00000 174 2.5376 0.00000 175 2.6337 0.00000 176 2.6787 0.00000 177 2.8453 0.00000 178 2.9010 0.00000 179 2.9932 0.00000 180 3.1194 0.00000 181 3.1551 0.00000 182 3.1643 0.00000 183 3.2432 0.00000 184 3.2633 0.00000 185 3.3428 0.00000 186 3.4128 0.00000 187 3.6009 0.00000 188 3.6312 0.00000 189 3.6980 0.00000 190 3.7199 0.00000 191 3.8756 0.00000 192 3.9056 0.00000 193 4.1715 0.00000 194 4.1736 0.00000 195 4.3304 0.00000 196 4.3902 0.00000 197 4.4694 0.00000 198 4.4860 0.00000 199 4.6593 0.00000 200 4.6905 0.00000 201 4.8063 0.00000 202 4.8453 0.00000 203 4.8655 0.00000 204 4.9849 0.00000 205 5.0121 0.00000 206 5.0132 0.00000 207 5.0558 0.00000 208 5.2016 0.00000 209 5.2608 0.00000 210 5.3665 0.00000 211 5.4049 0.00000 212 5.4926 0.00000 213 5.5947 0.00000 214 5.6025 0.00000 215 5.6602 0.00000 216 5.6634 0.00000 217 5.6854 0.00000 218 5.7249 0.00000 219 5.7833 0.00000 220 5.8295 0.00000 221 5.8783 0.00000 222 5.8858 0.00000 223 5.9296 0.00000 224 6.0189 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.010 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.010 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.30967 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78654.08016 79034.84012-85563.09756 -394.17822 382.28676 322.67551 Hartree 83428.99787 83759.96448-77803.17320 -201.83901 190.62106 187.16046 E(xc) -1470.67169 -1470.10929 -1473.81534 -0.92173 1.00345 0.89054 Local ************************159000.67799 560.20968 -536.03729 -482.77188 n-local -842.89515 -835.66742 -856.94697 -3.08981 0.67343 1.02841 augment 207.07744 208.90248 219.98394 2.28483 -2.38744 -1.66377 Kinetic 6067.27581 6080.50377 6266.11278 37.94864 -35.77691 -28.56091 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69099 -6.43816 -5.84077 0.07261 -0.13378 -0.00179 ------------------------------------------------------------------------------------- Total 3.32938 1.01329 -3.36048 0.48698 0.24929 -1.24342 in kB 2.87393 0.87467 -2.90078 0.42036 0.21519 -1.07333 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.335E+01 0.164E+01 0.145E+03 -.279E+01 -.110E+01 -.146E+03 -.546E+00 -.564E+00 0.149E+01 -.674E-04 0.381E-03 -.148E-02 0.335E+01 0.164E+01 0.145E+03 -.279E+01 -.110E+01 -.146E+03 -.546E+00 -.564E+00 0.149E+01 -.674E-04 0.381E-03 -.148E-02 -.296E-02 0.486E+00 -.279E+03 -.237E+00 -.110E+01 0.278E+03 0.239E+00 0.621E+00 0.111E+01 0.474E-04 0.120E-03 -.480E-03 -.296E-02 0.486E+00 -.279E+03 -.237E+00 -.110E+01 0.278E+03 0.239E+00 0.621E+00 0.111E+01 0.474E-04 0.120E-03 -.480E-03 -.971E+01 -.694E+01 -.288E+03 0.834E+01 0.843E+01 0.282E+03 0.134E+01 -.148E+01 0.594E+01 0.111E-02 -.106E-03 -.231E-02 0.508E+01 0.252E+01 0.992E+03 -.630E+01 -.541E+01 -.998E+03 0.124E+01 0.283E+01 0.610E+01 -.204E-02 -.178E-02 -.401E-02 -.971E+01 -.694E+01 -.288E+03 0.834E+01 0.843E+01 0.282E+03 0.134E+01 -.148E+01 0.594E+01 0.111E-02 -.106E-03 -.231E-02 0.508E+01 0.252E+01 0.992E+03 -.630E+01 -.541E+01 -.998E+03 0.124E+01 0.283E+01 0.610E+01 -.204E-02 -.178E-02 -.401E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.124E-02 0.437E-02 -.462E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.638E-02 -.401E-02 -.578E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.124E-02 0.437E-02 -.462E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.253E+02 0.187E+02 -.638E-02 -.401E-02 -.578E-02 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.191E+01 -.109E+02 -.304E+02 0.446E-02 0.247E-02 -.446E-02 -.157E+02 0.234E+03 0.125E+04 0.189E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.328E+02 -.168E-02 -.236E-02 -.445E-03 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.191E+01 -.109E+02 -.304E+02 0.446E-02 0.247E-02 -.446E-02 -.157E+02 0.234E+03 0.125E+04 0.189E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.328E+02 -.168E-02 -.236E-02 -.445E-03 0.786E+01 -.202E+03 0.362E+02 -.103E+02 0.243E+03 -.671E+02 0.249E+01 -.408E+02 0.309E+02 0.873E-03 0.124E-02 -.374E-02 0.600E+02 0.980E+02 0.479E+03 -.647E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.294E+02 -.211E-02 -.347E-02 -.100E-01 0.786E+01 -.202E+03 0.362E+02 -.103E+02 0.243E+03 -.671E+02 0.249E+01 -.408E+02 0.309E+02 0.873E-03 0.124E-02 -.374E-02 0.600E+02 0.980E+02 0.479E+03 -.647E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.294E+02 -.211E-02 -.347E-02 -.100E-01 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.782E+01 0.797E-03 -.167E-02 -.102E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.720E+01 0.780E-03 -.146E-02 -.425E-02 0.174E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.782E+01 0.797E-03 -.167E-02 -.102E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.720E+01 0.780E-03 -.146E-02 -.425E-02 -.479E+01 -.158E+02 0.194E+03 -.109E+02 0.956E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.536E-02 0.429E-02 -.307E-02 0.159E+02 0.291E+02 0.594E+03 -.679E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.425E-02 -.192E-03 -.487E-02 -.479E+01 -.158E+02 0.194E+03 -.109E+02 0.956E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.536E-02 0.429E-02 -.307E-02 0.159E+02 0.291E+02 0.594E+03 -.679E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.425E-02 -.192E-03 -.487E-02 -.375E+02 0.402E+02 0.942E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.918E+01 -.190E+02 -.138E-02 0.414E-02 -.209E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.619E+02 -.718E+03 0.225E+02 -.694E+01 -.119E+02 -.430E-02 0.397E-02 -.548E-02 -.375E+02 0.402E+02 0.942E+02 0.735E+02 -.494E+02 -.752E+02 -.360E+02 0.918E+01 -.190E+02 -.138E-02 0.414E-02 -.209E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.619E+02 -.718E+03 0.225E+02 -.694E+01 -.119E+02 -.430E-02 0.397E-02 -.548E-02 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.372E+02 -.138E+03 0.201E+02 -.869E+01 -.316E+02 -.737E-03 0.138E-02 -.378E-02 -.578E+02 -.887E+01 0.522E+03 0.443E+02 -.419E+01 -.495E+03 0.135E+02 0.131E+02 -.266E+02 0.189E-02 -.133E-02 -.764E-02 0.550E+02 -.286E+02 0.169E+03 -.751E+02 0.372E+02 -.138E+03 0.201E+02 -.869E+01 -.316E+02 -.737E-03 0.138E-02 -.378E-02 -.578E+02 -.887E+01 0.522E+03 0.443E+02 -.419E+01 -.495E+03 0.135E+02 0.131E+02 -.266E+02 0.189E-02 -.133E-02 -.764E-02 0.432E+01 -.806E+01 -.754E+03 -.220E+02 0.938E+01 0.782E+03 0.177E+02 -.128E+01 -.281E+02 -.997E-03 -.693E-02 -.310E-02 0.311E+02 0.803E+01 -.108E+04 -.522E+02 0.822E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.141E-02 0.744E-03 0.138E-02 0.432E+01 -.806E+01 -.754E+03 -.220E+02 0.938E+01 0.782E+03 0.177E+02 -.128E+01 -.281E+02 -.997E-03 -.693E-02 -.310E-02 0.311E+02 0.803E+01 -.108E+04 -.522E+02 0.822E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.141E-02 0.744E-03 0.138E-02 0.196E+01 0.134E+01 -.787E+03 0.145E+02 0.108E+01 0.814E+03 -.165E+02 -.242E+01 -.267E+02 0.484E-02 0.121E-02 -.368E-02 -.325E+02 0.983E+01 -.108E+04 0.544E+02 0.761E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 0.289E-02 -.579E-04 0.892E-03 0.196E+01 0.134E+01 -.787E+03 0.145E+02 0.108E+01 0.814E+03 -.165E+02 -.242E+01 -.267E+02 0.484E-02 0.121E-02 -.368E-02 -.325E+02 0.983E+01 -.108E+04 0.544E+02 0.761E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 0.289E-02 -.579E-04 0.892E-03 -.295E+02 -.340E+02 -.110E+04 0.543E+02 0.398E+02 0.106E+04 -.248E+02 -.574E+01 0.336E+02 0.309E-02 -.316E-02 0.131E-02 0.596E+01 -.907E+01 -.396E+03 -.481E+01 0.240E+02 0.421E+03 -.116E+01 -.150E+02 -.248E+02 0.124E-02 -.330E-02 0.947E-03 -.295E+02 -.340E+02 -.110E+04 0.543E+02 0.398E+02 0.106E+04 -.248E+02 -.574E+01 0.336E+02 0.309E-02 -.316E-02 0.131E-02 0.596E+01 -.907E+01 -.396E+03 -.481E+01 0.240E+02 0.421E+03 -.116E+01 -.150E+02 -.248E+02 0.124E-02 -.330E-02 0.947E-03 0.882E+01 -.536E+02 -.245E+02 -.104E+02 0.600E+02 0.296E+02 0.163E+01 -.643E+01 -.507E+01 -.317E-03 -.171E-05 -.712E-03 0.118E+01 0.122E+02 0.173E+03 0.578E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.455E+01 -.479E-03 -.108E-03 -.900E-03 0.882E+01 -.536E+02 -.245E+02 -.104E+02 0.600E+02 0.296E+02 0.163E+01 -.643E+01 -.507E+01 -.317E-03 -.171E-05 -.712E-03 0.118E+01 0.122E+02 0.173E+03 0.578E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.455E+01 -.479E-03 -.108E-03 -.900E-03 -.498E+02 0.316E+02 -.390E+01 0.560E+02 -.360E+02 0.711E+01 -.618E+01 0.446E+01 -.320E+01 -.365E-04 0.927E-04 -.332E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 -.566E-04 -.266E-03 -.861E-03 -.498E+02 0.316E+02 -.390E+01 0.560E+02 -.360E+02 0.711E+01 -.618E+01 0.446E+01 -.320E+01 -.365E-04 0.927E-04 -.332E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 -.566E-04 -.266E-03 -.861E-03 0.567E+02 0.513E+02 0.539E+02 -.629E+02 -.564E+02 -.565E+02 0.615E+01 0.507E+01 0.255E+01 -.155E-03 0.115E-03 -.548E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.250E+00 -.194E-03 0.230E-03 -.931E-03 0.567E+02 0.513E+02 0.539E+02 -.629E+02 -.564E+02 -.565E+02 0.615E+01 0.507E+01 0.255E+01 -.155E-03 0.115E-03 -.548E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.250E+00 -.194E-03 0.230E-03 -.931E-03 0.247E+02 -.579E+02 0.239E+02 -.276E+02 0.651E+02 -.247E+02 0.286E+01 -.729E+01 0.752E+00 0.221E-03 -.701E-04 -.378E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.475E+01 -.137E-03 0.327E-03 -.687E-03 0.247E+02 -.579E+02 0.239E+02 -.276E+02 0.651E+02 -.247E+02 0.286E+01 -.729E+01 0.752E+00 0.221E-03 -.701E-04 -.378E-03 -.849E+01 0.219E+02 0.190E+03 0.906E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.475E+01 -.137E-03 0.327E-03 -.687E-03 -.674E+02 -.203E+02 0.758E+02 0.745E+02 0.219E+02 -.791E+02 -.712E+01 -.159E+01 0.325E+01 0.125E-03 0.468E-04 -.678E-03 0.135E+01 -.244E+01 0.162E+03 -.475E+01 0.298E+01 -.167E+03 0.342E+01 -.540E+00 0.471E+01 0.437E-03 -.202E-03 -.694E-03 -.674E+02 -.203E+02 0.758E+02 0.745E+02 0.219E+02 -.791E+02 -.712E+01 -.159E+01 0.325E+01 0.125E-03 0.468E-04 -.678E-03 0.135E+01 -.244E+01 0.162E+03 -.475E+01 0.298E+01 -.167E+03 0.342E+01 -.540E+00 0.471E+01 0.437E-03 -.202E-03 -.694E-03 0.300E+02 0.264E+02 0.820E+02 -.322E+02 -.303E+02 -.858E+02 0.218E+01 0.382E+01 0.381E+01 -.141E-03 0.948E-04 -.517E-03 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.161E+01 0.189E-03 0.142E-04 -.925E-03 0.300E+02 0.264E+02 0.820E+02 -.322E+02 -.303E+02 -.858E+02 0.218E+01 0.382E+01 0.381E+01 -.141E-03 0.948E-04 -.517E-03 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.161E+01 0.189E-03 0.142E-04 -.925E-03 0.318E+01 -.216E+02 -.400E+02 -.435E+01 0.259E+02 0.343E+02 0.118E+01 -.431E+01 0.570E+01 -.104E-03 -.317E-03 -.555E-03 0.153E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.275E+00 0.717E+01 0.246E+01 0.245E-03 -.907E-05 -.112E-03 0.318E+01 -.216E+02 -.400E+02 -.435E+01 0.259E+02 0.343E+02 0.118E+01 -.431E+01 0.570E+01 -.104E-03 -.317E-03 -.555E-03 0.153E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.275E+00 0.717E+01 0.246E+01 0.245E-03 -.907E-05 -.112E-03 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.172E+02 0.102E+03 -.621E+01 0.394E+01 0.139E+01 -.108E-03 -.225E-03 -.426E-03 -.522E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 -.102E-03 -.407E-04 0.671E-04 -.488E+02 0.132E+02 -.104E+03 0.550E+02 -.172E+02 0.102E+03 -.621E+01 0.394E+01 0.139E+01 -.108E-03 -.225E-03 -.426E-03 -.522E+02 -.203E+02 -.149E+03 0.586E+02 0.228E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 -.102E-03 -.407E-04 0.671E-04 0.473E+02 0.153E+02 -.105E+03 -.532E+02 -.193E+02 0.103E+03 0.597E+01 0.395E+01 0.159E+01 -.476E-04 -.161E-03 -.590E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.321E+01 -.287E-04 0.726E-04 -.284E-03 0.473E+02 0.153E+02 -.105E+03 -.532E+02 -.193E+02 0.103E+03 0.597E+01 0.395E+01 0.159E+01 -.476E-04 -.161E-03 -.590E-03 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.142E+03 0.649E+01 -.238E+01 0.321E+01 -.287E-04 0.726E-04 -.284E-03 -.349E+01 -.138E+02 -.493E+02 0.461E+01 0.176E+02 0.441E+02 -.113E+01 -.380E+01 0.517E+01 0.278E-03 -.575E-04 -.329E-03 -.130E+02 0.658E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.823E-01 0.748E+01 0.208E+01 0.220E-03 0.327E-04 0.141E-03 -.349E+01 -.138E+02 -.493E+02 0.461E+01 0.176E+02 0.441E+02 -.113E+01 -.380E+01 0.517E+01 0.278E-03 -.575E-04 -.329E-03 -.130E+02 0.658E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.823E-01 0.748E+01 0.208E+01 0.220E-03 0.327E-04 0.141E-03 0.616E+02 -.524E+02 -.211E+03 -.678E+02 0.576E+02 0.213E+03 0.624E+01 -.521E+01 -.228E+01 0.350E-04 -.194E-03 0.249E-03 0.383E+02 0.107E+02 -.396E+01 -.449E+02 -.123E+02 -.934E-01 0.663E+01 0.159E+01 0.402E+01 -.823E-04 -.132E-03 -.280E-03 0.616E+02 -.524E+02 -.211E+03 -.678E+02 0.576E+02 0.213E+03 0.624E+01 -.521E+01 -.228E+01 0.350E-04 -.194E-03 0.249E-03 0.383E+02 0.107E+02 -.396E+01 -.449E+02 -.123E+02 -.934E-01 0.663E+01 0.159E+01 0.402E+01 -.823E-04 -.132E-03 -.280E-03 -.138E+02 0.529E+02 -.245E+03 0.152E+02 -.586E+02 0.251E+03 -.140E+01 0.573E+01 -.606E+01 0.282E-03 -.333E-04 0.126E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.243E+02 0.203E+01 -.635E+01 0.264E+01 0.389E+01 -.220E-04 -.178E-03 -.103E-03 -.138E+02 0.529E+02 -.245E+03 0.152E+02 -.586E+02 0.251E+03 -.140E+01 0.573E+01 -.606E+01 0.282E-03 -.333E-04 0.126E-03 -.332E+02 0.216E+02 -.595E+01 0.396E+02 -.243E+02 0.203E+01 -.635E+01 0.264E+01 0.389E+01 -.220E-04 -.178E-03 -.103E-03 ----------------------------------------------------------------------------------------------- -.424E+01 0.366E+02 0.152E+03 0.718E-12 0.334E-12 -.194E-11 0.425E+01 -.366E+02 -.151E+03 -.142E-01 -.129E-01 -.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23922 -0.11448 15.13251 0.006928 -0.005134 -0.002302 3.36602 4.83582 15.13251 0.006928 -0.005134 -0.002302 6.95912 9.13303 21.22848 -0.002534 -0.000209 0.001455 3.35389 4.18273 21.22848 -0.002534 -0.000209 0.001455 3.26131 8.19885 19.00718 -0.017558 0.010215 0.024403 3.80074 1.50961 12.62258 0.023449 -0.056208 -0.014076 6.86654 3.24856 19.00718 -0.017558 0.010215 0.024403 0.19550 6.45990 12.62258 0.023449 -0.056208 -0.014076 0.89955 2.45983 18.78460 0.008083 -0.019205 -0.003740 6.30129 7.38857 12.30251 0.024667 -0.004781 -0.003011 4.50479 7.41013 18.78460 0.008083 -0.019205 -0.003740 2.69606 2.43827 12.30251 0.024667 -0.004781 -0.003011 3.35050 8.75372 20.47612 -0.011865 -0.008823 -0.005292 3.89114 0.34916 11.76995 -0.001503 0.044849 0.026174 6.95574 3.80343 20.47612 -0.011865 -0.008823 -0.005292 0.28591 5.29946 11.76995 -0.001503 0.044849 0.026174 3.12241 9.33993 18.13134 -0.000605 0.000989 0.002988 3.55948 0.99107 14.09498 0.007304 0.020675 -0.007489 6.72764 4.38964 18.13134 -0.000605 0.000989 0.002988 -0.04575 5.94137 14.09498 0.007304 0.020675 -0.007489 2.09817 7.28112 18.96253 -0.000584 -0.002639 -0.005416 5.09924 2.28322 12.69590 -0.019885 -0.005795 -0.001818 5.70341 2.33083 18.96253 -0.000584 -0.002639 -0.005416 1.49401 7.23352 12.69590 -0.019885 -0.005795 -0.001818 1.11153 0.60138 16.57755 0.024646 -0.022540 -0.007463 5.41740 8.79246 14.20411 0.012536 0.008902 0.056822 4.71676 5.55167 16.57755 0.024646 -0.022540 -0.007463 1.81217 3.84217 14.20411 0.012536 0.008902 0.056822 1.84708 5.19490 16.62860 0.007551 0.023860 0.001307 4.88456 4.59314 13.88974 0.003229 0.000264 0.001725 5.45232 0.24460 16.62860 0.007551 0.023860 0.001307 1.27933 9.54344 13.88974 0.003229 0.000264 0.001725 0.51555 7.71558 15.87532 0.002969 -0.024492 -0.026667 6.70638 1.89170 14.62424 0.005652 0.008551 -0.004594 4.12078 2.76529 15.87532 0.002969 -0.024492 -0.026667 3.10115 6.84200 14.62424 0.005652 0.008551 -0.004594 1.28093 0.57675 20.65138 -0.011886 0.019854 -0.001132 1.27177 7.88820 22.01044 -0.009504 -0.018268 -0.012845 4.88616 5.52705 20.65138 -0.011886 0.019854 -0.001132 4.87701 2.93790 22.01044 -0.009504 -0.018268 -0.012845 1.78651 5.50983 20.77901 -0.001299 -0.010574 0.015711 1.85392 2.90731 21.97932 -0.010040 0.002093 -0.005948 5.39175 0.55953 20.77901 -0.001299 -0.010574 0.015711 5.45915 7.85761 21.97932 -0.010040 0.002093 -0.005948 3.45082 5.10637 23.16240 -0.011200 0.017102 -0.007701 3.31753 3.36405 19.40613 -0.003533 0.008371 -0.001520 7.05606 0.15608 23.16240 -0.011200 0.017102 -0.007701 6.92276 8.31434 19.40613 -0.003533 0.008371 -0.001520 0.93460 1.34105 17.18479 -0.004060 0.013144 0.007822 5.74415 8.25817 13.37009 0.007964 -0.011357 -0.032479 4.53983 6.29135 17.18479 -0.004060 0.013144 0.007822 2.13891 3.30787 13.37009 0.007964 -0.011357 -0.032479 1.83973 0.08609 16.97554 -0.009176 0.015333 -0.008091 4.72886 9.44379 13.91116 -0.019164 0.016118 -0.012662 5.44497 5.03639 16.97554 -0.009176 0.015333 -0.008091 1.12363 4.49350 13.91116 -0.019164 0.016118 -0.012662 1.11939 4.61992 16.32823 -0.015084 -0.016929 -0.010386 5.73537 5.12262 13.91693 -0.001400 -0.005750 0.001298 4.72463 9.57022 16.32823 -0.015084 -0.016929 -0.010386 2.13013 0.17233 13.91693 -0.001400 -0.005750 0.001298 1.47051 6.10447 16.52348 0.002267 -0.019966 0.010481 4.97537 3.83363 13.24082 0.009566 0.010406 0.004353 5.07575 1.15418 16.52348 0.002267 -0.019966 0.010481 1.37014 8.78393 13.24082 0.009566 0.010406 0.004353 1.39470 7.90729 15.47096 -0.000580 -0.011748 0.016094 6.09980 1.99924 13.78681 0.003209 -0.002689 0.007485 4.99993 2.95700 15.47096 -0.000580 -0.011748 0.016094 2.49456 6.94953 13.78681 0.003209 -0.002689 0.007485 0.15509 7.03163 15.17340 0.015253 0.014062 0.014352 0.32521 2.37747 14.41581 -0.002186 -0.007034 0.004901 3.76032 2.08134 15.17340 0.015253 0.014062 0.014352 3.93044 7.32777 14.41581 -0.002186 -0.007034 0.004901 1.12484 1.17215 19.85623 -0.002361 -0.000623 -0.001914 1.24425 6.95097 21.67572 -0.003244 0.014317 0.000606 4.73008 6.12245 19.85623 -0.002361 -0.000623 -0.001914 4.84948 2.00068 21.67572 -0.003244 0.014317 0.000606 2.10479 0.05171 20.45330 0.008901 0.000345 0.000513 2.11403 8.20861 21.58283 0.001662 -0.000725 -0.014381 5.71002 5.00201 20.45330 0.008901 0.000345 0.000513 5.71926 3.25832 21.58283 0.001662 -0.000725 -0.014381 0.97555 4.96945 20.55202 -0.000913 -0.005644 0.006299 1.00959 3.20879 21.54954 -0.003076 0.001060 0.003860 4.58079 0.01916 20.55202 -0.000913 -0.005644 0.006299 4.61483 8.15909 21.54954 -0.003076 0.001060 0.003860 1.95614 6.11066 19.96968 -0.001267 0.001403 -0.008121 1.86051 1.95643 21.69927 -0.007247 0.013771 -0.002453 5.56138 1.16037 19.96968 -0.001267 0.001403 -0.008121 5.46574 6.90673 21.69927 -0.007247 0.013771 -0.002453 2.72581 5.68924 23.44611 0.007363 0.004583 -0.009221 2.49571 3.15706 18.90122 -0.002675 0.000143 0.002822 6.33105 0.73894 23.44611 0.007363 0.004583 -0.009221 6.10095 8.10736 18.90122 -0.002675 0.000143 0.002822 -0.01721 -0.49246 23.87396 -0.011787 -0.006260 0.001634 0.50104 7.97968 18.91566 0.003020 -0.003012 -0.002385 3.58803 4.45784 23.87396 -0.011787 -0.006260 0.001634 4.10627 3.02938 18.91566 0.003020 -0.003012 -0.002385 ----------------------------------------------------------------------------------- total drift: -0.000930 -0.001388 0.001141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7712992413 eV energy without entropy= -504.7712992349 energy(sigma->0) = -504.77129924 d Force = 0.1731520E-03[ 0.169E-03, 0.178E-03] d Energy = 0.1775393E-03-0.439E-05 d Force =-0.7473116E+00[-0.747E+00,-0.747E+00] d Ewald =-0.7473113E+00-0.231E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000178 1 .order -0.000173 -0.000178 -0.000169 (g-gl).g = 0.314E-02 g.g = 0.288E-02 gl.gl = 0.138E-02 g(Force) = 0.288E-02 g(Stress)= 0.000E+00 ortho =-0.172E-03 gamma = 2.26889 trial = 0.07138 opt step = 0.28554 (harmonic = 1.40076) maximal distance =0.00163907 next E = -504.772865 (d E = -0.00174) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1682322E-03 (-0.8935065E-02) number of electron 320.0000005 magnetization augmentation part 24.2926730 magnetization free energy = -0.499461801224E+03 energy without entropy= -0.499461801219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1488399E-03 (-0.1760561E-03) number of electron 320.0000005 magnetization augmentation part 24.2927351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.499461950064E+03 energy without entropy= -0.499461950059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9514155E-05 (-0.3990687E-05) number of electron 320.0000005 magnetization augmentation part 24.2927351 magnetization free energy = -0.499461940550E+03 energy without entropy= -0.499461940546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6252 2 -41.6252 3 -44.6081 4 -44.6081 5-100.0669 6 -96.0160 7-100.0669 8 -96.0160 9 -79.8397 10 -75.6793 11 -79.8397 12 -75.6793 13 -80.1633 14 -75.2865 15 -80.1633 16 -75.2865 17 -79.3996 18 -76.1554 19 -79.3996 20 -76.1554 21 -79.7490 22 -75.9224 23 -79.7490 24 -75.9224 25 -78.5412 26 -77.0757 27 -78.5412 28 -77.0757 29 -78.3878 30 -76.6453 31 -78.3878 32 -76.6453 33 -77.5326 34 -77.2732 35 -77.5326 36 -77.2732 37 -80.7470 38 -80.7548 39 -80.7470 40 -80.7548 41 -80.6900 42 -80.5505 43 -80.6900 44 -80.5505 45 -81.6597 46 -79.8848 47 -81.6597 48 -79.8848 49 -42.4766 50 -39.3902 51 -42.4766 52 -39.3902 53 -42.3241 54 -40.5037 55 -42.3241 56 -40.5037 57 -42.2846 58 -39.8206 59 -42.2846 60 -39.8206 61 -41.8078 62 -39.7468 63 -41.8078 64 -39.7468 65 -41.3533 66 -39.7121 67 -41.3533 68 -39.7121 69 -39.9984 70 -40.9888 71 -39.9984 72 -40.9888 73 -43.7672 74 -44.1752 75 -43.7672 76 -44.1752 77 -44.0949 78 -44.1628 79 -44.0949 80 -44.1628 81 -44.0065 82 -44.0751 83 -44.0065 84 -44.0751 85 -43.4301 86 -44.0346 87 -43.4301 88 -44.0346 89 -45.5227 90 -43.2714 91 -45.5227 92 -43.2714 93 -45.4796 94 -43.2324 95 -45.4796 96 -43.2324 E-fermi : -1.7148 XC(G=0): -4.2364 alpha+bet : -3.1374 Fermi energy: -1.7147991986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5148 2.00000 2 -28.4969 2.00000 3 -26.3626 2.00000 4 -26.3535 2.00000 5 -25.7172 2.00000 6 -25.6239 2.00000 7 -25.5158 2.00000 8 -25.4366 2.00000 9 -25.4071 2.00000 10 -25.1810 2.00000 11 -25.0565 2.00000 12 -25.0117 2.00000 13 -24.6101 2.00000 14 -24.6027 2.00000 15 -24.4153 2.00000 16 -24.3928 2.00000 17 -24.3796 2.00000 18 -24.3593 2.00000 19 -24.3105 2.00000 20 -24.2999 2.00000 21 -24.1292 2.00000 22 -24.0246 2.00000 23 -23.3019 2.00000 24 -23.2781 2.00000 25 -23.1190 2.00000 26 -23.1173 2.00000 27 -22.1501 2.00000 28 -22.1494 2.00000 29 -21.8161 2.00000 30 -21.8079 2.00000 31 -21.6165 2.00000 32 -21.5340 2.00000 33 -21.2985 2.00000 34 -21.1852 2.00000 35 -20.3583 2.00000 36 -20.2975 2.00000 37 -20.2698 2.00000 38 -20.2393 2.00000 39 -20.0808 2.00000 40 -20.0036 2.00000 41 -14.8285 2.00000 42 -14.4308 2.00000 43 -14.2253 2.00000 44 -14.2025 2.00000 45 -13.8460 2.00000 46 -13.7227 2.00000 47 -13.4588 2.00000 48 -13.1281 2.00000 49 -12.9604 2.00000 50 -12.8451 2.00000 51 -12.8356 2.00000 52 -12.7959 2.00000 53 -12.5935 2.00000 54 -12.5651 2.00000 55 -12.0619 2.00000 56 -11.8402 2.00000 57 -11.7552 2.00000 58 -11.6165 2.00000 59 -11.5602 2.00000 60 -11.3364 2.00000 61 -11.3067 2.00000 62 -11.2127 2.00000 63 -11.0051 2.00000 64 -10.8172 2.00000 65 -10.8076 2.00000 66 -10.7279 2.00000 67 -10.6777 2.00000 68 -10.6743 2.00000 69 -10.5827 2.00000 70 -10.4546 2.00000 71 -10.4023 2.00000 72 -10.2138 2.00000 73 -10.1671 2.00000 74 -10.0500 2.00000 75 -10.0318 2.00000 76 -10.0152 2.00000 77 -9.9593 2.00000 78 -9.7757 2.00000 79 -9.7441 2.00000 80 -9.7416 2.00000 81 -9.7333 2.00000 82 -9.6074 2.00000 83 -9.5925 2.00000 84 -9.4738 2.00000 85 -9.1707 2.00000 86 -8.8715 2.00000 87 -8.7106 2.00000 88 -8.6882 2.00000 89 -8.5023 2.00000 90 -8.4845 2.00000 91 -8.4775 2.00000 92 -8.3538 2.00000 93 -8.3442 2.00000 94 -8.3151 2.00000 95 -8.1964 2.00000 96 -8.1408 2.00000 97 -8.0881 2.00000 98 -8.0596 2.00000 99 -7.9609 2.00000 100 -7.9604 2.00000 101 -7.9016 2.00000 102 -7.8948 2.00000 103 -7.8765 2.00000 104 -7.8312 2.00000 105 -7.8067 2.00000 106 -7.7909 2.00000 107 -7.7426 2.00000 108 -7.7285 2.00000 109 -7.7110 2.00000 110 -7.5174 2.00000 111 -7.4899 2.00000 112 -7.4529 2.00000 113 -7.4411 2.00000 114 -7.3002 2.00000 115 -7.1228 2.00000 116 -6.9284 2.00000 117 -6.7993 2.00000 118 -6.7696 2.00000 119 -6.7488 2.00000 120 -6.7027 2.00000 121 -6.6983 2.00000 122 -6.6679 2.00000 123 -6.4709 2.00000 124 -6.4654 2.00000 125 -6.3261 2.00000 126 -6.3150 2.00000 127 -6.2213 2.00000 128 -6.2163 2.00000 129 -6.1667 2.00000 130 -6.0339 2.00000 131 -6.0234 2.00000 132 -5.9657 2.00000 133 -5.3696 2.00000 134 -5.2984 2.00000 135 -5.2878 2.00000 136 -5.1902 2.00000 137 -5.0117 2.00000 138 -4.9475 2.00000 139 -4.8271 2.00000 140 -4.7474 2.00000 141 -4.4875 2.00000 142 -4.4712 2.00000 143 -4.4079 2.00000 144 -4.2651 2.00000 145 -4.2520 2.00000 146 -4.1342 2.00000 147 -3.9153 2.00000 148 -3.8891 2.00000 149 -3.7946 2.00000 150 -3.7823 2.00000 151 -3.6843 2.00000 152 -3.6615 2.00000 153 -3.5601 2.00000 154 -3.4185 2.00000 155 -2.4468 2.00000 156 -2.3864 2.00000 157 -2.2345 2.00000 158 -2.1319 2.00000 159 -1.9354 2.00000 160 -1.9088 2.00000 161 -1.5241 0.00000 162 -0.3196 0.00000 163 -0.0083 0.00000 164 0.3486 0.00000 165 1.0439 0.00000 166 1.2453 0.00000 167 1.4855 0.00000 168 1.8415 0.00000 169 1.9470 0.00000 170 1.9776 0.00000 171 1.9925 0.00000 172 2.2154 0.00000 173 2.4552 0.00000 174 2.5160 0.00000 175 2.6989 0.00000 176 2.7707 0.00000 177 2.8498 0.00000 178 2.9606 0.00000 179 2.9805 0.00000 180 3.0079 0.00000 181 3.0111 0.00000 182 3.1735 0.00000 183 3.1788 0.00000 184 3.2712 0.00000 185 3.3466 0.00000 186 3.4996 0.00000 187 3.5732 0.00000 188 3.7464 0.00000 189 3.7579 0.00000 190 3.7666 0.00000 191 3.8123 0.00000 192 3.9477 0.00000 193 4.1223 0.00000 194 4.1355 0.00000 195 4.1590 0.00000 196 4.2156 0.00000 197 4.2986 0.00000 198 4.4728 0.00000 199 4.5044 0.00000 200 4.6258 0.00000 201 4.7162 0.00000 202 4.9167 0.00000 203 4.9594 0.00000 204 5.0228 0.00000 205 5.1831 0.00000 206 5.2317 0.00000 207 5.2801 0.00000 208 5.2925 0.00000 209 5.3408 0.00000 210 5.3437 0.00000 211 5.4687 0.00000 212 5.4907 0.00000 213 5.5651 0.00000 214 5.5891 0.00000 215 5.6487 0.00000 216 5.6664 0.00000 217 5.7159 0.00000 218 5.7895 0.00000 219 5.8129 0.00000 220 5.8867 0.00000 221 5.8914 0.00000 222 5.9529 0.00000 223 5.9785 0.00000 224 6.0545 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5082 2.00000 2 -28.4992 2.00000 3 -26.3599 2.00000 4 -26.3554 2.00000 5 -25.6986 2.00000 6 -25.6537 2.00000 7 -25.4933 2.00000 8 -25.4552 2.00000 9 -25.3617 2.00000 10 -25.2490 2.00000 11 -25.0499 2.00000 12 -25.0287 2.00000 13 -24.6681 2.00000 14 -24.6551 2.00000 15 -24.4213 2.00000 16 -24.4087 2.00000 17 -24.4077 2.00000 18 -24.3975 2.00000 19 -24.2008 2.00000 20 -24.1688 2.00000 21 -24.1071 2.00000 22 -24.0292 2.00000 23 -23.2971 2.00000 24 -23.2851 2.00000 25 -23.1187 2.00000 26 -23.1178 2.00000 27 -22.1468 2.00000 28 -22.1460 2.00000 29 -21.8454 2.00000 30 -21.8446 2.00000 31 -21.5708 2.00000 32 -21.5295 2.00000 33 -21.2617 2.00000 34 -21.2081 2.00000 35 -20.3402 2.00000 36 -20.3049 2.00000 37 -20.2739 2.00000 38 -20.2634 2.00000 39 -20.0555 2.00000 40 -20.0171 2.00000 41 -14.8048 2.00000 42 -14.6288 2.00000 43 -14.2202 2.00000 44 -14.2083 2.00000 45 -13.8533 2.00000 46 -13.7750 2.00000 47 -13.3137 2.00000 48 -13.2661 2.00000 49 -13.0798 2.00000 50 -13.0112 2.00000 51 -12.7764 2.00000 52 -12.7456 2.00000 53 -12.5706 2.00000 54 -12.5032 2.00000 55 -11.9712 2.00000 56 -11.9146 2.00000 57 -11.5825 2.00000 58 -11.5089 2.00000 59 -11.4688 2.00000 60 -11.2785 2.00000 61 -11.2511 2.00000 62 -11.2115 2.00000 63 -10.9619 2.00000 64 -10.8438 2.00000 65 -10.8108 2.00000 66 -10.7598 2.00000 67 -10.7095 2.00000 68 -10.6323 2.00000 69 -10.5721 2.00000 70 -10.4781 2.00000 71 -10.2815 2.00000 72 -10.2082 2.00000 73 -10.1087 2.00000 74 -10.0660 2.00000 75 -10.0314 2.00000 76 -9.9808 2.00000 77 -9.9636 2.00000 78 -9.9494 2.00000 79 -9.7690 2.00000 80 -9.7528 2.00000 81 -9.6801 2.00000 82 -9.5749 2.00000 83 -9.5534 2.00000 84 -9.4520 2.00000 85 -9.1159 2.00000 86 -8.8744 2.00000 87 -8.7999 2.00000 88 -8.7040 2.00000 89 -8.5662 2.00000 90 -8.5422 2.00000 91 -8.3939 2.00000 92 -8.3641 2.00000 93 -8.3087 2.00000 94 -8.2740 2.00000 95 -8.1920 2.00000 96 -8.1129 2.00000 97 -8.0840 2.00000 98 -8.0663 2.00000 99 -8.0455 2.00000 100 -8.0264 2.00000 101 -8.0035 2.00000 102 -7.9662 2.00000 103 -7.9230 2.00000 104 -7.8218 2.00000 105 -7.7990 2.00000 106 -7.7466 2.00000 107 -7.7218 2.00000 108 -7.6988 2.00000 109 -7.6477 2.00000 110 -7.5156 2.00000 111 -7.4848 2.00000 112 -7.4730 2.00000 113 -7.4321 2.00000 114 -7.4251 2.00000 115 -7.0631 2.00000 116 -7.0221 2.00000 117 -6.8227 2.00000 118 -6.8071 2.00000 119 -6.7211 2.00000 120 -6.7021 2.00000 121 -6.6659 2.00000 122 -6.6164 2.00000 123 -6.4045 2.00000 124 -6.3874 2.00000 125 -6.3333 2.00000 126 -6.3221 2.00000 127 -6.2779 2.00000 128 -6.1911 2.00000 129 -6.1673 2.00000 130 -6.1523 2.00000 131 -6.0806 2.00000 132 -6.0581 2.00000 133 -5.3647 2.00000 134 -5.3286 2.00000 135 -5.2877 2.00000 136 -5.2024 2.00000 137 -4.9885 2.00000 138 -4.9502 2.00000 139 -4.8112 2.00000 140 -4.7779 2.00000 141 -4.4865 2.00000 142 -4.4798 2.00000 143 -4.3512 2.00000 144 -4.2949 2.00000 145 -4.2572 2.00000 146 -4.2110 2.00000 147 -3.9288 2.00000 148 -3.9218 2.00000 149 -3.7678 2.00000 150 -3.7558 2.00000 151 -3.6839 2.00000 152 -3.6825 2.00000 153 -3.5138 2.00000 154 -3.4436 2.00000 155 -2.4176 2.00000 156 -2.3891 2.00000 157 -2.2051 2.00000 158 -2.1544 2.00000 159 -1.9362 2.00000 160 -1.9237 2.00000 161 -1.1770 0.00000 162 -0.4636 0.00000 163 0.3355 0.00000 164 0.4043 0.00000 165 0.7633 0.00000 166 1.1418 0.00000 167 1.5266 0.00000 168 1.5998 0.00000 169 1.7743 0.00000 170 1.8597 0.00000 171 2.1852 0.00000 172 2.3487 0.00000 173 2.4567 0.00000 174 2.4875 0.00000 175 2.6002 0.00000 176 2.7288 0.00000 177 2.7665 0.00000 178 2.9241 0.00000 179 3.0653 0.00000 180 3.0951 0.00000 181 3.1524 0.00000 182 3.1635 0.00000 183 3.2905 0.00000 184 3.3744 0.00000 185 3.3839 0.00000 186 3.4864 0.00000 187 3.5282 0.00000 188 3.7126 0.00000 189 3.7604 0.00000 190 3.8403 0.00000 191 3.8939 0.00000 192 4.0504 0.00000 193 4.1743 0.00000 194 4.2097 0.00000 195 4.2721 0.00000 196 4.3738 0.00000 197 4.4771 0.00000 198 4.5251 0.00000 199 4.6068 0.00000 200 4.6476 0.00000 201 4.7990 0.00000 202 4.8125 0.00000 203 4.8853 0.00000 204 4.9756 0.00000 205 4.9985 0.00000 206 5.1189 0.00000 207 5.1508 0.00000 208 5.2043 0.00000 209 5.3042 0.00000 210 5.4158 0.00000 211 5.4210 0.00000 212 5.5198 0.00000 213 5.5218 0.00000 214 5.5434 0.00000 215 5.6402 0.00000 216 5.6539 0.00000 217 5.7508 0.00000 218 5.7855 0.00000 219 5.8088 0.00000 220 5.8462 0.00000 221 5.9144 0.00000 222 5.9324 0.00000 223 6.0086 0.00000 224 6.0330 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5059 2.00000 2 -28.5059 2.00000 3 -26.3580 2.00000 4 -26.3580 2.00000 5 -25.6651 2.00000 6 -25.6651 2.00000 7 -25.5324 2.00000 8 -25.5324 2.00000 9 -25.2124 2.00000 10 -25.2124 2.00000 11 -25.0703 2.00000 12 -25.0703 2.00000 13 -24.6048 2.00000 14 -24.6048 2.00000 15 -24.4042 2.00000 16 -24.4042 2.00000 17 -24.3691 2.00000 18 -24.3691 2.00000 19 -24.3061 2.00000 20 -24.3061 2.00000 21 -24.0722 2.00000 22 -24.0722 2.00000 23 -23.2904 2.00000 24 -23.2904 2.00000 25 -23.1183 2.00000 26 -23.1183 2.00000 27 -22.1498 2.00000 28 -22.1498 2.00000 29 -21.8135 2.00000 30 -21.8135 2.00000 31 -21.5730 2.00000 32 -21.5730 2.00000 33 -21.2462 2.00000 34 -21.2462 2.00000 35 -20.3240 2.00000 36 -20.3240 2.00000 37 -20.2535 2.00000 38 -20.2535 2.00000 39 -20.0433 2.00000 40 -20.0433 2.00000 41 -14.6820 2.00000 42 -14.6820 2.00000 43 -14.2146 2.00000 44 -14.2146 2.00000 45 -13.6139 2.00000 46 -13.6139 2.00000 47 -13.4210 2.00000 48 -13.4210 2.00000 49 -12.9063 2.00000 50 -12.9063 2.00000 51 -12.8207 2.00000 52 -12.8207 2.00000 53 -12.6195 2.00000 54 -12.6195 2.00000 55 -11.9019 2.00000 56 -11.9019 2.00000 57 -11.6250 2.00000 58 -11.6250 2.00000 59 -11.4720 2.00000 60 -11.4720 2.00000 61 -11.2857 2.00000 62 -11.2857 2.00000 63 -10.8913 2.00000 64 -10.8913 2.00000 65 -10.7618 2.00000 66 -10.7618 2.00000 67 -10.7364 2.00000 68 -10.7364 2.00000 69 -10.5733 2.00000 70 -10.5733 2.00000 71 -10.2726 2.00000 72 -10.2726 2.00000 73 -10.0865 2.00000 74 -10.0865 2.00000 75 -10.0101 2.00000 76 -10.0101 2.00000 77 -9.8300 2.00000 78 -9.8300 2.00000 79 -9.7184 2.00000 80 -9.7184 2.00000 81 -9.6974 2.00000 82 -9.6974 2.00000 83 -9.5702 2.00000 84 -9.5702 2.00000 85 -8.9857 2.00000 86 -8.9857 2.00000 87 -8.6949 2.00000 88 -8.6949 2.00000 89 -8.5083 2.00000 90 -8.5083 2.00000 91 -8.4406 2.00000 92 -8.4406 2.00000 93 -8.3244 2.00000 94 -8.3244 2.00000 95 -8.1405 2.00000 96 -8.1405 2.00000 97 -8.0697 2.00000 98 -8.0697 2.00000 99 -8.0122 2.00000 100 -8.0122 2.00000 101 -7.9355 2.00000 102 -7.9355 2.00000 103 -7.8399 2.00000 104 -7.8399 2.00000 105 -7.7484 2.00000 106 -7.7484 2.00000 107 -7.7187 2.00000 108 -7.7187 2.00000 109 -7.5495 2.00000 110 -7.5495 2.00000 111 -7.4738 2.00000 112 -7.4738 2.00000 113 -7.4239 2.00000 114 -7.4239 2.00000 115 -7.0723 2.00000 116 -7.0723 2.00000 117 -6.8659 2.00000 118 -6.8659 2.00000 119 -6.6988 2.00000 120 -6.6988 2.00000 121 -6.6642 2.00000 122 -6.6642 2.00000 123 -6.4266 2.00000 124 -6.4266 2.00000 125 -6.2947 2.00000 126 -6.2947 2.00000 127 -6.1951 2.00000 128 -6.1951 2.00000 129 -6.1395 2.00000 130 -6.1395 2.00000 131 -6.0014 2.00000 132 -6.0014 2.00000 133 -5.3049 2.00000 134 -5.3049 2.00000 135 -5.2351 2.00000 136 -5.2351 2.00000 137 -4.9953 2.00000 138 -4.9953 2.00000 139 -4.7819 2.00000 140 -4.7819 2.00000 141 -4.4672 2.00000 142 -4.4672 2.00000 143 -4.3115 2.00000 144 -4.3115 2.00000 145 -4.2415 2.00000 146 -4.2415 2.00000 147 -3.9193 2.00000 148 -3.9193 2.00000 149 -3.7574 2.00000 150 -3.7574 2.00000 151 -3.7017 2.00000 152 -3.7017 2.00000 153 -3.4819 2.00000 154 -3.4819 2.00000 155 -2.4081 2.00000 156 -2.4081 2.00000 157 -2.1828 2.00000 158 -2.1828 2.00000 159 -1.9282 2.00000 160 -1.9282 2.00000 161 -1.1049 0.00000 162 -1.1049 0.00000 163 0.4054 0.00000 164 0.4054 0.00000 165 1.2268 0.00000 166 1.2268 0.00000 167 1.5749 0.00000 168 1.5749 0.00000 169 1.8789 0.00000 170 1.8789 0.00000 171 2.1450 0.00000 172 2.1450 0.00000 173 2.4618 0.00000 174 2.4618 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.9074 0.00000 178 2.9074 0.00000 179 3.0282 0.00000 180 3.0282 0.00000 181 3.1152 0.00000 182 3.1152 0.00000 183 3.2425 0.00000 184 3.2425 0.00000 185 3.3936 0.00000 186 3.3936 0.00000 187 3.5940 0.00000 188 3.5940 0.00000 189 3.7501 0.00000 190 3.7501 0.00000 191 3.9491 0.00000 192 3.9491 0.00000 193 4.2858 0.00000 194 4.2858 0.00000 195 4.4144 0.00000 196 4.4144 0.00000 197 4.5019 0.00000 198 4.5019 0.00000 199 4.6061 0.00000 200 4.6061 0.00000 201 4.7617 0.00000 202 4.7617 0.00000 203 4.9578 0.00000 204 4.9578 0.00000 205 5.0048 0.00000 206 5.0048 0.00000 207 5.1824 0.00000 208 5.1824 0.00000 209 5.1927 0.00000 210 5.1927 0.00000 211 5.4251 0.00000 212 5.4251 0.00000 213 5.5439 0.00000 214 5.5439 0.00000 215 5.6108 0.00000 216 5.6108 0.00000 217 5.6858 0.00000 218 5.6858 0.00000 219 5.8160 0.00000 220 5.8160 0.00000 221 5.9100 0.00000 222 5.9100 0.00000 223 5.9405 0.00000 224 5.9405 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5038 2.00000 2 -28.5035 2.00000 3 -26.3588 2.00000 4 -26.3564 2.00000 5 -25.6613 2.00000 6 -25.6439 2.00000 7 -25.5580 2.00000 8 -25.5459 2.00000 9 -25.2106 2.00000 10 -25.1912 2.00000 11 -25.0908 2.00000 12 -25.0828 2.00000 13 -24.6716 2.00000 14 -24.6698 2.00000 15 -24.4189 2.00000 16 -24.4063 2.00000 17 -24.4030 2.00000 18 -24.4026 2.00000 19 -24.1875 2.00000 20 -24.1866 2.00000 21 -24.0636 2.00000 22 -24.0601 2.00000 23 -23.2981 2.00000 24 -23.2837 2.00000 25 -23.1200 2.00000 26 -23.1173 2.00000 27 -22.1485 2.00000 28 -22.1444 2.00000 29 -21.8541 2.00000 30 -21.8414 2.00000 31 -21.5583 2.00000 32 -21.5284 2.00000 33 -21.2667 2.00000 34 -21.2111 2.00000 35 -20.3415 2.00000 36 -20.3063 2.00000 37 -20.2690 2.00000 38 -20.2657 2.00000 39 -20.0617 2.00000 40 -20.0107 2.00000 41 -14.7600 2.00000 42 -14.7089 2.00000 43 -14.2238 2.00000 44 -14.2056 2.00000 45 -13.7233 2.00000 46 -13.7153 2.00000 47 -13.4122 2.00000 48 -13.3403 2.00000 49 -13.0801 2.00000 50 -13.0368 2.00000 51 -12.8068 2.00000 52 -12.7346 2.00000 53 -12.5507 2.00000 54 -12.5421 2.00000 55 -11.8490 2.00000 56 -11.7626 2.00000 57 -11.6678 2.00000 58 -11.6388 2.00000 59 -11.4309 2.00000 60 -11.3181 2.00000 61 -11.2880 2.00000 62 -11.1261 2.00000 63 -10.9622 2.00000 64 -10.8679 2.00000 65 -10.7967 2.00000 66 -10.7846 2.00000 67 -10.7277 2.00000 68 -10.6493 2.00000 69 -10.5977 2.00000 70 -10.4483 2.00000 71 -10.2263 2.00000 72 -10.2179 2.00000 73 -10.0790 2.00000 74 -10.0755 2.00000 75 -10.0219 2.00000 76 -9.9763 2.00000 77 -9.9610 2.00000 78 -9.9295 2.00000 79 -9.7310 2.00000 80 -9.6817 2.00000 81 -9.6727 2.00000 82 -9.6678 2.00000 83 -9.5476 2.00000 84 -9.5294 2.00000 85 -9.0662 2.00000 86 -9.0085 2.00000 87 -8.7459 2.00000 88 -8.7320 2.00000 89 -8.6098 2.00000 90 -8.5524 2.00000 91 -8.3936 2.00000 92 -8.3748 2.00000 93 -8.2863 2.00000 94 -8.2689 2.00000 95 -8.1570 2.00000 96 -8.1536 2.00000 97 -8.1011 2.00000 98 -8.0854 2.00000 99 -8.0320 2.00000 100 -8.0251 2.00000 101 -7.9735 2.00000 102 -7.9605 2.00000 103 -7.8783 2.00000 104 -7.8375 2.00000 105 -7.7666 2.00000 106 -7.7456 2.00000 107 -7.6609 2.00000 108 -7.6508 2.00000 109 -7.5656 2.00000 110 -7.5499 2.00000 111 -7.5346 2.00000 112 -7.4525 2.00000 113 -7.4334 2.00000 114 -7.3795 2.00000 115 -7.1594 2.00000 116 -7.0266 2.00000 117 -6.9629 2.00000 118 -6.7501 2.00000 119 -6.7222 2.00000 120 -6.7093 2.00000 121 -6.6537 2.00000 122 -6.6403 2.00000 123 -6.4501 2.00000 124 -6.3710 2.00000 125 -6.3414 2.00000 126 -6.2680 2.00000 127 -6.2511 2.00000 128 -6.2103 2.00000 129 -6.1686 2.00000 130 -6.1531 2.00000 131 -6.0709 2.00000 132 -6.0582 2.00000 133 -5.3898 2.00000 134 -5.3073 2.00000 135 -5.2782 2.00000 136 -5.1775 2.00000 137 -5.0000 2.00000 138 -4.9212 2.00000 139 -4.8182 2.00000 140 -4.8175 2.00000 141 -4.5192 2.00000 142 -4.4065 2.00000 143 -4.3706 2.00000 144 -4.3147 2.00000 145 -4.2360 2.00000 146 -4.2172 2.00000 147 -3.9295 2.00000 148 -3.9149 2.00000 149 -3.8131 2.00000 150 -3.7260 2.00000 151 -3.6942 2.00000 152 -3.6938 2.00000 153 -3.4933 2.00000 154 -3.4421 2.00000 155 -2.4269 2.00000 156 -2.3890 2.00000 157 -2.2135 2.00000 158 -2.1407 2.00000 159 -1.9368 2.00000 160 -1.9187 2.00000 161 -0.9144 0.00000 162 -0.7592 0.00000 163 0.1974 0.00000 164 0.3115 0.00000 165 0.9112 0.00000 166 1.0762 0.00000 167 1.5521 0.00000 168 1.6820 0.00000 169 2.0555 0.00000 170 2.0915 0.00000 171 2.1024 0.00000 172 2.2859 0.00000 173 2.4888 0.00000 174 2.5398 0.00000 175 2.6375 0.00000 176 2.6805 0.00000 177 2.8473 0.00000 178 2.9053 0.00000 179 2.9936 0.00000 180 3.1207 0.00000 181 3.1564 0.00000 182 3.1663 0.00000 183 3.2461 0.00000 184 3.2640 0.00000 185 3.3440 0.00000 186 3.4165 0.00000 187 3.6028 0.00000 188 3.6329 0.00000 189 3.7027 0.00000 190 3.7227 0.00000 191 3.8811 0.00000 192 3.9110 0.00000 193 4.1732 0.00000 194 4.1772 0.00000 195 4.3339 0.00000 196 4.3929 0.00000 197 4.4750 0.00000 198 4.4897 0.00000 199 4.6622 0.00000 200 4.6925 0.00000 201 4.8059 0.00000 202 4.8496 0.00000 203 4.8658 0.00000 204 4.9866 0.00000 205 5.0123 0.00000 206 5.0157 0.00000 207 5.0568 0.00000 208 5.2029 0.00000 209 5.2618 0.00000 210 5.3679 0.00000 211 5.4059 0.00000 212 5.4948 0.00000 213 5.5958 0.00000 214 5.6036 0.00000 215 5.6600 0.00000 216 5.6653 0.00000 217 5.6881 0.00000 218 5.7274 0.00000 219 5.7841 0.00000 220 5.8318 0.00000 221 5.8803 0.00000 222 5.8870 0.00000 223 5.9315 0.00000 224 6.0185 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.003 -0.009 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289198 Edisp (eV): -5.30977 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78654.97564 79037.59072-85564.50297 -394.50544 383.71695 322.61067 Hartree 83430.97327 83762.79234-77805.32660 -201.96398 190.84024 187.22342 E(xc) -1470.67320 -1470.10712 -1473.80965 -0.92202 1.00869 0.88927 Local ************************159004.36166 560.56526 -537.37086 -482.80450 n-local -842.91048 -835.65106 -856.95238 -3.07898 0.70076 1.02627 augment 207.08382 208.90342 219.97389 2.29280 -2.40472 -1.66060 Kinetic 6067.41615 6080.50260 6265.96759 38.03954 -36.09105 -28.50944 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69317 -6.43860 -5.84029 0.07323 -0.13338 -0.00263 ------------------------------------------------------------------------------------- Total 3.32237 1.04503 -3.39011 0.50041 0.26664 -1.22755 in kB 2.86788 0.90207 -2.92635 0.43196 0.23016 -1.05962 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.333E+01 0.163E+01 0.145E+03 -.278E+01 -.110E+01 -.146E+03 -.547E+00 -.566E+00 0.148E+01 -.817E-04 0.949E-03 -.262E-02 0.333E+01 0.163E+01 0.145E+03 -.278E+01 -.110E+01 -.146E+03 -.547E+00 -.566E+00 0.148E+01 -.817E-04 0.949E-03 -.262E-02 -.167E-01 0.502E+00 -.279E+03 -.225E+00 -.112E+01 0.278E+03 0.240E+00 0.617E+00 0.110E+01 0.165E-03 0.252E-03 -.247E-03 -.167E-01 0.502E+00 -.279E+03 -.225E+00 -.112E+01 0.278E+03 0.240E+00 0.617E+00 0.110E+01 0.165E-03 0.252E-03 -.247E-03 -.994E+01 -.697E+01 -.288E+03 0.855E+01 0.846E+01 0.282E+03 0.136E+01 -.148E+01 0.594E+01 0.267E-02 0.150E-03 -.146E-02 0.518E+01 0.270E+01 0.992E+03 -.639E+01 -.555E+01 -.998E+03 0.123E+01 0.283E+01 0.612E+01 -.366E-02 -.627E-02 -.112E-01 -.994E+01 -.697E+01 -.288E+03 0.855E+01 0.846E+01 0.282E+03 0.136E+01 -.148E+01 0.594E+01 0.267E-02 0.150E-03 -.146E-02 0.518E+01 0.270E+01 0.992E+03 -.639E+01 -.555E+01 -.998E+03 0.123E+01 0.283E+01 0.612E+01 -.366E-02 -.627E-02 -.112E-01 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.304E-02 0.134E-01 -.870E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.186E+02 -.168E-01 -.126E-01 -.172E-01 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.304E-02 0.134E-01 -.870E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.186E+02 -.168E-01 -.126E-01 -.172E-01 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.189E+01 -.109E+02 -.304E+02 0.140E-01 0.797E-02 -.939E-02 -.156E+02 0.234E+03 0.125E+04 0.188E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.489E-02 -.550E-02 -.197E-02 -.153E+02 -.893E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.189E+01 -.109E+02 -.304E+02 0.140E-01 0.797E-02 -.939E-02 -.156E+02 0.234E+03 0.125E+04 0.188E+02 -.276E+03 -.128E+04 -.321E+01 0.422E+02 0.329E+02 -.489E-02 -.550E-02 -.197E-02 0.777E+01 -.202E+03 0.362E+02 -.103E+02 0.243E+03 -.671E+02 0.249E+01 -.408E+02 0.309E+02 0.209E-02 0.389E-02 -.571E-02 0.600E+02 0.980E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.293E+02 -.613E-02 -.877E-02 -.264E-01 0.777E+01 -.202E+03 0.362E+02 -.103E+02 0.243E+03 -.671E+02 0.249E+01 -.408E+02 0.309E+02 0.209E-02 0.389E-02 -.571E-02 0.600E+02 0.980E+02 0.479E+03 -.648E+02 -.111E+03 -.450E+03 0.477E+01 0.132E+02 -.293E+02 -.613E-02 -.877E-02 -.264E-01 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 0.204E-02 -.462E-02 0.201E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.717E+01 0.193E-02 -.357E-02 -.118E-01 0.175E+03 0.145E+03 -.238E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.267E+02 0.783E+01 0.204E-02 -.462E-02 0.201E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.717E+01 0.193E-02 -.357E-02 -.118E-01 -.477E+01 -.158E+02 0.194E+03 -.109E+02 0.961E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.148E-01 0.110E-01 -.300E-02 0.159E+02 0.291E+02 0.594E+03 -.682E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.121E-01 -.245E-03 -.842E-02 -.477E+01 -.158E+02 0.194E+03 -.109E+02 0.961E+01 -.228E+03 0.157E+02 0.621E+01 0.345E+02 -.148E-01 0.110E-01 -.300E-02 0.159E+02 0.291E+02 0.594E+03 -.682E+01 -.403E+02 -.567E+03 -.912E+01 0.112E+02 -.266E+02 -.121E-01 -.245E-03 -.842E-02 -.375E+02 0.403E+02 0.942E+02 0.735E+02 -.495E+02 -.752E+02 -.360E+02 0.921E+01 -.190E+02 -.399E-02 0.156E-01 0.682E-03 0.443E+02 -.550E+02 0.730E+03 -.667E+02 0.620E+02 -.718E+03 0.225E+02 -.693E+01 -.119E+02 -.131E-01 0.107E-01 -.136E-01 -.375E+02 0.403E+02 0.942E+02 0.735E+02 -.495E+02 -.752E+02 -.360E+02 0.921E+01 -.190E+02 -.399E-02 0.156E-01 0.682E-03 0.443E+02 -.550E+02 0.730E+03 -.667E+02 0.620E+02 -.718E+03 0.225E+02 -.693E+01 -.119E+02 -.131E-01 0.107E-01 -.136E-01 0.550E+02 -.286E+02 0.169E+03 -.752E+02 0.373E+02 -.138E+03 0.202E+02 -.870E+01 -.316E+02 -.262E-02 0.279E-02 -.697E-02 -.578E+02 -.890E+01 0.522E+03 0.443E+02 -.413E+01 -.495E+03 0.135E+02 0.130E+02 -.266E+02 0.449E-02 -.340E-02 -.194E-01 0.550E+02 -.286E+02 0.169E+03 -.752E+02 0.373E+02 -.138E+03 0.202E+02 -.870E+01 -.316E+02 -.262E-02 0.279E-02 -.697E-02 -.578E+02 -.890E+01 0.522E+03 0.443E+02 -.413E+01 -.495E+03 0.135E+02 0.130E+02 -.266E+02 0.449E-02 -.340E-02 -.194E-01 0.425E+01 -.800E+01 -.754E+03 -.219E+02 0.942E+01 0.782E+03 0.176E+02 -.136E+01 -.281E+02 -.287E-02 -.211E-01 -.538E-02 0.311E+02 0.799E+01 -.108E+04 -.522E+02 0.828E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.353E-02 0.123E-02 0.691E-02 0.425E+01 -.800E+01 -.754E+03 -.219E+02 0.942E+01 0.782E+03 0.176E+02 -.136E+01 -.281E+02 -.287E-02 -.211E-01 -.538E-02 0.311E+02 0.799E+01 -.108E+04 -.522E+02 0.828E+01 0.111E+04 0.211E+02 -.163E+02 -.277E+02 0.353E-02 0.123E-02 0.691E-02 0.199E+01 0.131E+01 -.787E+03 0.145E+02 0.114E+01 0.814E+03 -.165E+02 -.244E+01 -.267E+02 0.151E-01 0.351E-02 -.656E-02 -.326E+02 0.979E+01 -.108E+04 0.545E+02 0.764E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 0.968E-02 -.904E-03 0.513E-02 0.199E+01 0.131E+01 -.787E+03 0.145E+02 0.114E+01 0.814E+03 -.165E+02 -.244E+01 -.267E+02 0.151E-01 0.351E-02 -.656E-02 -.326E+02 0.979E+01 -.108E+04 0.545E+02 0.764E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 0.968E-02 -.904E-03 0.513E-02 -.295E+02 -.340E+02 -.110E+04 0.544E+02 0.397E+02 0.106E+04 -.249E+02 -.571E+01 0.336E+02 0.102E-01 -.997E-02 0.398E-02 0.597E+01 -.912E+01 -.396E+03 -.480E+01 0.241E+02 0.421E+03 -.117E+01 -.150E+02 -.248E+02 0.362E-02 -.111E-01 0.843E-02 -.295E+02 -.340E+02 -.110E+04 0.544E+02 0.397E+02 0.106E+04 -.249E+02 -.571E+01 0.336E+02 0.102E-01 -.997E-02 0.398E-02 0.597E+01 -.912E+01 -.396E+03 -.480E+01 0.241E+02 0.421E+03 -.117E+01 -.150E+02 -.248E+02 0.362E-02 -.111E-01 0.843E-02 0.884E+01 -.536E+02 -.244E+02 -.105E+02 0.600E+02 0.295E+02 0.163E+01 -.643E+01 -.507E+01 -.842E-03 -.501E-05 -.955E-03 0.119E+01 0.122E+02 0.173E+03 0.568E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.456E+01 -.135E-02 -.148E-03 -.212E-02 0.884E+01 -.536E+02 -.244E+02 -.105E+02 0.600E+02 0.295E+02 0.163E+01 -.643E+01 -.507E+01 -.842E-03 -.502E-05 -.955E-03 0.119E+01 0.122E+02 0.173E+03 0.568E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.456E+01 -.135E-02 -.148E-03 -.212E-02 -.498E+02 0.315E+02 -.389E+01 0.560E+02 -.360E+02 0.711E+01 -.619E+01 0.446E+01 -.320E+01 -.318E-06 0.142E-03 0.936E-04 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 -.243E-03 -.641E-03 -.208E-02 -.498E+02 0.315E+02 -.389E+01 0.560E+02 -.360E+02 0.711E+01 -.619E+01 0.446E+01 -.320E+01 -.318E-06 0.142E-03 0.936E-04 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.542E+01 -.506E+01 0.221E+01 -.243E-03 -.641E-03 -.208E-02 0.567E+02 0.512E+02 0.540E+02 -.629E+02 -.563E+02 -.565E+02 0.615E+01 0.506E+01 0.256E+01 -.618E-03 0.456E-03 -.506E-03 -.346E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.251E+00 -.371E-03 0.615E-03 -.224E-02 0.567E+02 0.512E+02 0.540E+02 -.629E+02 -.563E+02 -.565E+02 0.615E+01 0.506E+01 0.256E+01 -.618E-03 0.456E-03 -.506E-03 -.346E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.251E+00 -.371E-03 0.615E-03 -.224E-02 0.247E+02 -.579E+02 0.239E+02 -.276E+02 0.652E+02 -.246E+02 0.287E+01 -.729E+01 0.745E+00 0.561E-03 -.128E-03 -.391E-04 -.850E+01 0.219E+02 0.190E+03 0.907E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.476E+01 -.302E-03 0.656E-03 -.188E-02 0.247E+02 -.579E+02 0.239E+02 -.276E+02 0.652E+02 -.246E+02 0.287E+01 -.729E+01 0.745E+00 0.561E-03 -.128E-03 -.391E-04 -.850E+01 0.219E+02 0.190E+03 0.907E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.476E+01 -.302E-03 0.656E-03 -.188E-02 -.674E+02 -.203E+02 0.758E+02 0.745E+02 0.219E+02 -.790E+02 -.712E+01 -.158E+01 0.324E+01 0.170E-03 0.995E-04 -.110E-02 0.133E+01 -.240E+01 0.162E+03 -.473E+01 0.294E+01 -.167E+03 0.342E+01 -.538E+00 0.471E+01 0.982E-03 -.443E-03 -.176E-02 -.674E+02 -.203E+02 0.758E+02 0.745E+02 0.219E+02 -.790E+02 -.712E+01 -.158E+01 0.324E+01 0.170E-03 0.995E-04 -.110E-02 0.133E+01 -.240E+01 0.162E+03 -.473E+01 0.294E+01 -.167E+03 0.342E+01 -.538E+00 0.471E+01 0.982E-03 -.443E-03 -.176E-02 0.300E+02 0.264E+02 0.819E+02 -.321E+02 -.302E+02 -.857E+02 0.218E+01 0.381E+01 0.381E+01 -.281E-03 0.346E-03 -.601E-03 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.162E+01 0.412E-03 0.336E-04 -.209E-02 0.300E+02 0.264E+02 0.819E+02 -.321E+02 -.302E+02 -.857E+02 0.218E+01 0.381E+01 0.381E+01 -.281E-03 0.346E-03 -.601E-03 -.596E+02 -.337E+02 0.114E+03 0.664E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.162E+01 0.412E-03 0.336E-04 -.209E-02 0.321E+01 -.214E+02 -.400E+02 -.438E+01 0.258E+02 0.343E+02 0.119E+01 -.430E+01 0.570E+01 -.212E-03 -.104E-02 -.675E-03 0.153E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.276E+00 0.717E+01 0.246E+01 0.606E-03 0.237E-04 0.168E-03 0.321E+01 -.214E+02 -.400E+02 -.438E+01 0.258E+02 0.343E+02 0.119E+01 -.430E+01 0.570E+01 -.212E-03 -.104E-02 -.675E-03 0.153E+02 0.626E+02 -.149E+03 -.155E+02 -.698E+02 0.147E+03 0.276E+00 0.717E+01 0.246E+01 0.606E-03 0.237E-04 0.168E-03 -.488E+02 0.133E+02 -.104E+03 0.550E+02 -.173E+02 0.102E+03 -.621E+01 0.395E+01 0.139E+01 -.333E-03 -.634E-03 -.499E-03 -.521E+02 -.202E+02 -.149E+03 0.585E+02 0.227E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 -.317E-03 -.963E-04 0.692E-03 -.488E+02 0.133E+02 -.104E+03 0.550E+02 -.173E+02 0.102E+03 -.621E+01 0.395E+01 0.139E+01 -.333E-03 -.634E-03 -.499E-03 -.521E+02 -.202E+02 -.149E+03 0.585E+02 0.227E+02 0.146E+03 -.636E+01 -.249E+01 0.313E+01 -.317E-03 -.963E-04 0.692E-03 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.103E+03 0.597E+01 0.396E+01 0.159E+01 -.200E-03 -.499E-03 -.100E-02 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.143E+03 0.649E+01 -.238E+01 0.320E+01 -.478E-04 0.213E-03 -.335E-03 0.473E+02 0.153E+02 -.105E+03 -.533E+02 -.193E+02 0.103E+03 0.597E+01 0.396E+01 0.159E+01 -.200E-03 -.499E-03 -.100E-02 0.521E+02 -.176E+02 -.146E+03 -.586E+02 0.200E+02 0.143E+03 0.649E+01 -.238E+01 0.320E+01 -.478E-04 0.213E-03 -.335E-03 -.350E+01 -.138E+02 -.493E+02 0.462E+01 0.176E+02 0.441E+02 -.114E+01 -.380E+01 0.517E+01 0.771E-03 -.147E-03 -.123E-03 -.130E+02 0.658E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.791E-01 0.748E+01 0.209E+01 0.753E-03 0.119E-03 0.879E-03 -.350E+01 -.138E+02 -.493E+02 0.462E+01 0.176E+02 0.441E+02 -.114E+01 -.380E+01 0.517E+01 0.771E-03 -.147E-03 -.123E-03 -.130E+02 0.658E+02 -.153E+03 0.130E+02 -.733E+02 0.151E+03 -.791E-01 0.748E+01 0.209E+01 0.753E-03 0.119E-03 0.879E-03 0.615E+02 -.525E+02 -.211E+03 -.678E+02 0.577E+02 0.213E+03 0.623E+01 -.522E+01 -.228E+01 0.101E-03 -.533E-03 0.674E-03 0.383E+02 0.107E+02 -.394E+01 -.449E+02 -.123E+02 -.122E+00 0.663E+01 0.160E+01 0.402E+01 -.163E-03 -.441E-03 0.137E-03 0.615E+02 -.525E+02 -.211E+03 -.678E+02 0.577E+02 0.213E+03 0.623E+01 -.522E+01 -.228E+01 0.101E-03 -.533E-03 0.674E-03 0.383E+02 0.107E+02 -.394E+01 -.449E+02 -.123E+02 -.122E+00 0.663E+01 0.160E+01 0.402E+01 -.163E-03 -.441E-03 0.137E-03 -.138E+02 0.529E+02 -.245E+03 0.151E+02 -.586E+02 0.251E+03 -.140E+01 0.573E+01 -.606E+01 0.853E-03 -.157E-03 0.105E-03 -.332E+02 0.217E+02 -.596E+01 0.396E+02 -.243E+02 0.203E+01 -.635E+01 0.264E+01 0.389E+01 -.908E-05 -.570E-03 0.576E-03 -.138E+02 0.529E+02 -.245E+03 0.151E+02 -.586E+02 0.251E+03 -.140E+01 0.573E+01 -.606E+01 0.853E-03 -.157E-03 0.105E-03 -.332E+02 0.217E+02 -.596E+01 0.396E+02 -.243E+02 0.203E+01 -.635E+01 0.264E+01 0.389E+01 -.908E-05 -.570E-03 0.576E-03 ----------------------------------------------------------------------------------------------- -.421E+01 0.369E+02 0.152E+03 0.426E-12 -.462E-13 -.577E-13 0.424E+01 -.369E+02 -.152E+03 -.296E-01 -.390E-01 -.295E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23867 -0.11431 15.13253 0.007577 -0.009491 -0.001462 3.36656 4.83599 15.13253 0.007577 -0.009491 -0.001462 6.95895 9.13360 21.22870 -0.002961 -0.004267 -0.000668 3.35372 4.18330 21.22870 -0.002961 -0.004267 -0.000668 3.26119 8.19861 19.00749 -0.014673 0.008001 0.020788 3.80119 1.50932 12.62224 0.012422 -0.024193 0.015251 6.86643 3.24832 19.00749 -0.014673 0.008001 0.020788 0.19596 6.45961 12.62224 0.012422 -0.024193 0.015251 0.89949 2.45918 18.78493 0.000314 -0.010131 -0.002664 6.30199 7.38903 12.30292 0.024975 -0.014887 -0.009882 4.50473 7.40948 18.78493 0.000314 -0.010131 -0.002664 2.69676 2.43873 12.30292 0.024975 -0.014887 -0.009882 3.34968 8.75329 20.47652 -0.005803 -0.008375 -0.008422 3.89137 0.34927 11.76973 -0.001784 0.029057 0.018115 6.95491 3.80300 20.47652 -0.005803 -0.008375 -0.008422 0.28614 5.29956 11.76973 -0.001784 0.029057 0.018115 3.12236 9.33972 18.13166 0.004275 0.001376 0.004236 3.55985 0.99136 14.09545 0.007854 0.014628 -0.023624 6.72759 4.38943 18.13166 0.004275 0.001376 0.004236 -0.04538 5.94165 14.09545 0.007854 0.014628 -0.023624 2.09800 7.28117 18.96237 -0.003976 -0.009560 -0.004357 5.09937 2.28322 12.69600 -0.011573 -0.010686 -0.004763 5.70324 2.33087 18.96237 -0.003976 -0.009560 -0.004357 1.49413 7.23351 12.69600 -0.011573 -0.010686 -0.004763 1.11205 0.60117 16.57759 0.015548 -0.010495 -0.006180 5.41778 8.79254 14.20414 0.006804 0.015090 0.058778 4.71729 5.55146 16.57759 0.015548 -0.010495 -0.006180 1.81254 3.84225 14.20414 0.006804 0.015090 0.058778 1.84733 5.19426 16.62844 0.001091 0.010861 -0.000030 4.88512 4.59291 13.88988 0.006475 0.009641 0.004222 5.45257 0.24396 16.62844 0.001091 0.010861 -0.000030 1.27988 9.54320 13.88988 0.006475 0.009641 0.004222 0.51568 7.71545 15.87548 0.006148 -0.024551 -0.030395 6.70634 1.89181 14.62476 0.009259 0.009039 -0.009069 4.12092 2.76515 15.87548 0.006148 -0.024551 -0.030395 3.10110 6.84210 14.62476 0.009259 0.009039 -0.009069 1.28093 0.57762 20.65160 -0.020865 0.020310 -0.005853 1.27157 7.88819 22.01011 -0.007917 -0.018008 -0.013869 4.88617 5.52791 20.65160 -0.020865 0.020310 -0.005853 4.87681 2.93790 22.01011 -0.007917 -0.018008 -0.013869 1.78594 5.50975 20.77915 0.005909 -0.006164 0.013786 1.85354 2.90749 21.97917 -0.010565 0.006443 -0.004495 5.39117 0.55945 20.77915 0.005909 -0.006164 0.013786 5.45878 7.85779 21.97917 -0.010565 0.006443 -0.004495 3.45034 5.10679 23.16229 -0.006918 0.011936 -0.005674 3.31745 3.36467 19.40582 0.002215 0.009339 0.001834 7.05558 0.15650 23.16229 -0.006918 0.011936 -0.005674 6.92269 8.31496 19.40582 0.002215 0.009339 0.001834 0.93472 1.34101 17.18482 -0.001286 0.005904 0.002930 5.74418 8.25858 13.37012 0.012349 -0.015924 -0.034796 4.53996 6.29130 17.18482 -0.001286 0.005904 0.002930 2.13895 3.30828 13.37012 0.012349 -0.015924 -0.034796 1.84028 0.08617 16.97546 -0.003777 0.011514 -0.004275 4.72922 9.44396 13.91119 -0.018001 0.015120 -0.009550 5.44552 5.03647 16.97546 -0.003777 0.011514 -0.004275 1.12398 4.49366 13.91119 -0.018001 0.015120 -0.009550 1.11960 4.61945 16.32710 -0.006808 -0.011026 -0.006931 5.73592 5.12270 13.91714 -0.004935 -0.008273 0.001581 4.72483 9.56975 16.32710 -0.006808 -0.011026 -0.006931 2.13069 0.17240 13.91714 -0.004935 -0.008273 0.001581 1.47065 6.10368 16.52427 -0.000294 -0.012497 0.009243 4.97592 3.83372 13.24081 0.009058 0.006924 0.002232 5.07589 1.15339 16.52427 -0.000294 -0.012497 0.009243 1.37068 8.78401 13.24081 0.009058 0.006924 0.002232 1.39542 7.90634 15.47176 -0.006200 -0.011622 0.017721 6.10007 1.99888 13.78702 0.001780 -0.001397 0.008491 5.00066 2.95604 15.47176 -0.006200 -0.011622 0.017721 2.49483 6.94918 13.78702 0.001780 -0.001397 0.008491 0.15521 7.03157 15.17315 0.017406 0.016057 0.016916 0.32533 2.37723 14.41592 -0.003940 -0.007363 0.006178 3.76044 2.08127 15.17315 0.017406 0.016057 0.016916 3.93056 7.32752 14.41592 -0.003940 -0.007363 0.006178 1.12421 1.17192 19.85545 0.000198 -0.001240 0.004605 1.24384 6.95094 21.67538 -0.004163 0.015901 0.001833 4.72945 6.12221 19.85545 0.000198 -0.001240 0.004605 4.84907 2.00065 21.67538 -0.004163 0.015901 0.001833 2.10413 0.05193 20.45343 0.014667 -0.001736 -0.000404 2.11382 8.20842 21.58203 -0.001075 -0.001114 -0.012306 5.70936 5.00222 20.45343 0.014667 -0.001736 -0.000404 5.71906 3.25813 21.58203 -0.001075 -0.001114 -0.012306 0.97540 4.96923 20.55207 -0.007708 -0.009155 0.005535 1.00891 3.20904 21.55005 -0.001561 0.002575 0.004140 4.58063 0.01894 20.55207 -0.007708 -0.009155 0.005535 4.61415 8.15934 21.55005 -0.001561 0.002575 0.004140 1.95580 6.11020 19.96959 -0.002032 0.002454 -0.007320 1.85972 1.95685 21.69849 -0.004744 0.009053 -0.003207 5.56104 1.15990 19.96959 -0.002032 0.002454 -0.007320 5.46495 6.90714 21.69849 -0.004744 0.009053 -0.003207 2.72612 5.69047 23.44603 0.003886 0.006877 -0.008205 2.49589 3.15724 18.90098 -0.007867 -0.000398 0.001278 6.33135 0.74017 23.44603 0.003886 0.006877 -0.008205 6.10112 8.10754 18.90098 -0.007867 -0.000398 0.001278 -0.01854 -0.49243 23.87377 -0.011843 -0.003520 -0.000442 0.50089 7.97986 18.91547 0.003058 -0.002026 -0.000851 3.58670 4.45787 23.87377 -0.011843 -0.003520 -0.000442 4.10612 3.02957 18.91547 0.003058 -0.002026 -0.000851 ----------------------------------------------------------------------------------- total drift: -0.005013 -0.005566 -0.005567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7717063244 eV energy without entropy= -504.7717063198 energy(sigma->0) = -504.77170632 d Force = 0.4058373E-03[ 0.306E-03, 0.506E-03] d Energy = 0.4070831E-03-0.125E-05 d Force =-0.2240678E+01[-0.224E+01,-0.224E+01] d Ewald =-0.2240678E+01-0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5024330E-03 (-0.3571966E-01) number of electron 320.0000003 magnetization augmentation part 24.2923272 magnetization free energy = -0.499461447631E+03 energy without entropy= -0.499461447628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5891120E-03 (-0.6970401E-03) number of electron 320.0000003 magnetization augmentation part 24.2924889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.0234 free energy = -0.499462036743E+03 energy without entropy= -0.499462036740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4032233E-04 (-0.1612371E-04) number of electron 320.0000003 magnetization augmentation part 24.2925667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 1.0386 1.7122 free energy = -0.499461996421E+03 energy without entropy= -0.499461996418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1045716E-04 (-0.9888620E-05) number of electron 320.0000003 magnetization augmentation part 24.2925503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.1189 0.9792 0.9792 free energy = -0.499461985964E+03 energy without entropy= -0.499461985962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5367619E-06 (-0.1715052E-05) number of electron 320.0000003 magnetization augmentation part 24.2925503 magnetization free energy = -0.499461985427E+03 energy without entropy= -0.499461985425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6238 2 -41.6238 3 -44.6073 4 -44.6073 5-100.0643 6 -96.0194 7-100.0643 8 -96.0194 9 -79.8368 10 -75.6780 11 -79.8368 12 -75.6780 13 -80.1614 14 -75.3023 15 -80.1614 16 -75.3023 17 -79.3967 18 -76.1516 19 -79.3967 20 -76.1516 21 -79.7453 22 -75.9230 23 -79.7453 24 -75.9230 25 -78.5394 26 -77.0772 27 -78.5394 28 -77.0772 29 -78.3860 30 -76.6442 31 -78.3860 32 -76.6442 33 -77.5226 34 -77.2768 35 -77.5226 36 -77.2768 37 -80.7430 38 -80.7478 39 -80.7430 40 -80.7478 41 -80.6913 42 -80.5433 43 -80.6913 44 -80.5433 45 -81.6587 46 -79.8815 47 -81.6587 48 -79.8815 49 -42.4710 50 -39.3954 51 -42.4710 52 -39.3954 53 -42.3254 54 -40.5043 55 -42.3254 56 -40.5043 57 -42.2768 58 -39.8153 59 -42.2768 60 -39.8153 61 -41.8120 62 -39.7494 63 -41.8120 64 -39.7494 65 -41.3425 66 -39.7156 67 -41.3425 68 -39.7156 69 -39.9845 70 -40.9917 71 -39.9845 72 -40.9917 73 -43.7559 74 -44.1684 75 -43.7559 76 -44.1684 77 -44.0971 78 -44.1517 79 -44.0971 80 -44.1517 81 -44.0124 82 -44.0689 83 -44.0124 84 -44.0689 85 -43.4312 86 -44.0266 87 -43.4312 88 -44.0266 89 -45.5225 90 -43.2711 91 -45.5225 92 -43.2711 93 -45.4773 94 -43.2281 95 -45.4773 96 -43.2281 E-fermi : -1.7161 XC(G=0): -4.2344 alpha+bet : -3.1374 Fermi energy: -1.7161311558 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5111 2.00000 2 -28.4932 2.00000 3 -26.3615 2.00000 4 -26.3525 2.00000 5 -25.7134 2.00000 6 -25.6198 2.00000 7 -25.5130 2.00000 8 -25.4327 2.00000 9 -25.4033 2.00000 10 -25.1778 2.00000 11 -25.0524 2.00000 12 -25.0074 2.00000 13 -24.6070 2.00000 14 -24.5995 2.00000 15 -24.4178 2.00000 16 -24.3954 2.00000 17 -24.3752 2.00000 18 -24.3551 2.00000 19 -24.3077 2.00000 20 -24.2971 2.00000 21 -24.1274 2.00000 22 -24.0228 2.00000 23 -23.2995 2.00000 24 -23.2758 2.00000 25 -23.1170 2.00000 26 -23.1153 2.00000 27 -22.1404 2.00000 28 -22.1390 2.00000 29 -21.8178 2.00000 30 -21.8101 2.00000 31 -21.6192 2.00000 32 -21.5372 2.00000 33 -21.2970 2.00000 34 -21.1840 2.00000 35 -20.3663 2.00000 36 -20.3120 2.00000 37 -20.2700 2.00000 38 -20.2386 2.00000 39 -20.0793 2.00000 40 -19.9974 2.00000 41 -14.8261 2.00000 42 -14.4286 2.00000 43 -14.2245 2.00000 44 -14.2017 2.00000 45 -13.8439 2.00000 46 -13.7198 2.00000 47 -13.4549 2.00000 48 -13.1227 2.00000 49 -12.9536 2.00000 50 -12.8391 2.00000 51 -12.8292 2.00000 52 -12.7930 2.00000 53 -12.5880 2.00000 54 -12.5590 2.00000 55 -12.0583 2.00000 56 -11.8389 2.00000 57 -11.7526 2.00000 58 -11.6149 2.00000 59 -11.5584 2.00000 60 -11.3331 2.00000 61 -11.3042 2.00000 62 -11.2106 2.00000 63 -11.0050 2.00000 64 -10.8155 2.00000 65 -10.8069 2.00000 66 -10.7255 2.00000 67 -10.6783 2.00000 68 -10.6720 2.00000 69 -10.5804 2.00000 70 -10.4521 2.00000 71 -10.3991 2.00000 72 -10.2114 2.00000 73 -10.1628 2.00000 74 -10.0469 2.00000 75 -10.0297 2.00000 76 -10.0135 2.00000 77 -9.9555 2.00000 78 -9.7733 2.00000 79 -9.7437 2.00000 80 -9.7383 2.00000 81 -9.7332 2.00000 82 -9.6040 2.00000 83 -9.5894 2.00000 84 -9.4705 2.00000 85 -9.1688 2.00000 86 -8.8690 2.00000 87 -8.7089 2.00000 88 -8.6851 2.00000 89 -8.5001 2.00000 90 -8.4818 2.00000 91 -8.4744 2.00000 92 -8.3526 2.00000 93 -8.3403 2.00000 94 -8.3120 2.00000 95 -8.1945 2.00000 96 -8.1401 2.00000 97 -8.0857 2.00000 98 -8.0595 2.00000 99 -7.9580 2.00000 100 -7.9576 2.00000 101 -7.8972 2.00000 102 -7.8917 2.00000 103 -7.8734 2.00000 104 -7.8293 2.00000 105 -7.8046 2.00000 106 -7.7906 2.00000 107 -7.7396 2.00000 108 -7.7260 2.00000 109 -7.7086 2.00000 110 -7.5115 2.00000 111 -7.4879 2.00000 112 -7.4511 2.00000 113 -7.4356 2.00000 114 -7.2981 2.00000 115 -7.1206 2.00000 116 -6.9244 2.00000 117 -6.7982 2.00000 118 -6.7733 2.00000 119 -6.7529 2.00000 120 -6.6994 2.00000 121 -6.6977 2.00000 122 -6.6647 2.00000 123 -6.4715 2.00000 124 -6.4657 2.00000 125 -6.3240 2.00000 126 -6.3148 2.00000 127 -6.2191 2.00000 128 -6.2134 2.00000 129 -6.1636 2.00000 130 -6.0340 2.00000 131 -6.0211 2.00000 132 -5.9631 2.00000 133 -5.3666 2.00000 134 -5.2975 2.00000 135 -5.2862 2.00000 136 -5.1882 2.00000 137 -5.0066 2.00000 138 -4.9411 2.00000 139 -4.8287 2.00000 140 -4.7496 2.00000 141 -4.4895 2.00000 142 -4.4715 2.00000 143 -4.4077 2.00000 144 -4.2640 2.00000 145 -4.2510 2.00000 146 -4.1343 2.00000 147 -3.9207 2.00000 148 -3.8928 2.00000 149 -3.7967 2.00000 150 -3.7839 2.00000 151 -3.6867 2.00000 152 -3.6642 2.00000 153 -3.5605 2.00000 154 -3.4175 2.00000 155 -2.4463 2.00000 156 -2.3854 2.00000 157 -2.2445 2.00000 158 -2.1401 2.00000 159 -1.9418 2.00000 160 -1.9151 2.00000 161 -1.5201 0.00000 162 -0.3159 0.00000 163 -0.0048 0.00000 164 0.3518 0.00000 165 1.0473 0.00000 166 1.2501 0.00000 167 1.4921 0.00000 168 1.8484 0.00000 169 1.9521 0.00000 170 1.9798 0.00000 171 1.9951 0.00000 172 2.2202 0.00000 173 2.4594 0.00000 174 2.5218 0.00000 175 2.7022 0.00000 176 2.7681 0.00000 177 2.8515 0.00000 178 2.9674 0.00000 179 2.9834 0.00000 180 3.0139 0.00000 181 3.0169 0.00000 182 3.1797 0.00000 183 3.1852 0.00000 184 3.2741 0.00000 185 3.3516 0.00000 186 3.5008 0.00000 187 3.5775 0.00000 188 3.7569 0.00000 189 3.7649 0.00000 190 3.7716 0.00000 191 3.8148 0.00000 192 3.9498 0.00000 193 4.1270 0.00000 194 4.1378 0.00000 195 4.1563 0.00000 196 4.2205 0.00000 197 4.3053 0.00000 198 4.4756 0.00000 199 4.5223 0.00000 200 4.6297 0.00000 201 4.7177 0.00000 202 4.9278 0.00000 203 4.9649 0.00000 204 5.0311 0.00000 205 5.1806 0.00000 206 5.2345 0.00000 207 5.2836 0.00000 208 5.2953 0.00000 209 5.3468 0.00000 210 5.3486 0.00000 211 5.4756 0.00000 212 5.4948 0.00000 213 5.5674 0.00000 214 5.5914 0.00000 215 5.6489 0.00000 216 5.6703 0.00000 217 5.7213 0.00000 218 5.7870 0.00000 219 5.8190 0.00000 220 5.8906 0.00000 221 5.8922 0.00000 222 5.9555 0.00000 223 5.9819 0.00000 224 6.0576 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5045 2.00000 2 -28.4955 2.00000 3 -26.3588 2.00000 4 -26.3544 2.00000 5 -25.6948 2.00000 6 -25.6499 2.00000 7 -25.4899 2.00000 8 -25.4514 2.00000 9 -25.3581 2.00000 10 -25.2457 2.00000 11 -25.0458 2.00000 12 -25.0243 2.00000 13 -24.6647 2.00000 14 -24.6519 2.00000 15 -24.4177 2.00000 16 -24.4111 2.00000 17 -24.4041 2.00000 18 -24.4000 2.00000 19 -24.1979 2.00000 20 -24.1657 2.00000 21 -24.1052 2.00000 22 -24.0272 2.00000 23 -23.2947 2.00000 24 -23.2827 2.00000 25 -23.1167 2.00000 26 -23.1158 2.00000 27 -22.1367 2.00000 28 -22.1356 2.00000 29 -21.8473 2.00000 30 -21.8468 2.00000 31 -21.5736 2.00000 32 -21.5326 2.00000 33 -21.2605 2.00000 34 -21.2070 2.00000 35 -20.3470 2.00000 36 -20.3162 2.00000 37 -20.2773 2.00000 38 -20.2648 2.00000 39 -20.0521 2.00000 40 -20.0117 2.00000 41 -14.8021 2.00000 42 -14.6260 2.00000 43 -14.2194 2.00000 44 -14.2074 2.00000 45 -13.8506 2.00000 46 -13.7721 2.00000 47 -13.3097 2.00000 48 -13.2602 2.00000 49 -13.0752 2.00000 50 -13.0084 2.00000 51 -12.7705 2.00000 52 -12.7397 2.00000 53 -12.5637 2.00000 54 -12.4973 2.00000 55 -11.9682 2.00000 56 -11.9126 2.00000 57 -11.5811 2.00000 58 -11.5074 2.00000 59 -11.4670 2.00000 60 -11.2757 2.00000 61 -11.2486 2.00000 62 -11.2098 2.00000 63 -10.9609 2.00000 64 -10.8424 2.00000 65 -10.8103 2.00000 66 -10.7597 2.00000 67 -10.7070 2.00000 68 -10.6301 2.00000 69 -10.5697 2.00000 70 -10.4756 2.00000 71 -10.2783 2.00000 72 -10.2049 2.00000 73 -10.1054 2.00000 74 -10.0632 2.00000 75 -10.0290 2.00000 76 -9.9781 2.00000 77 -9.9601 2.00000 78 -9.9460 2.00000 79 -9.7669 2.00000 80 -9.7522 2.00000 81 -9.6779 2.00000 82 -9.5719 2.00000 83 -9.5513 2.00000 84 -9.4503 2.00000 85 -9.1134 2.00000 86 -8.8722 2.00000 87 -8.7974 2.00000 88 -8.7010 2.00000 89 -8.5639 2.00000 90 -8.5398 2.00000 91 -8.3919 2.00000 92 -8.3625 2.00000 93 -8.3052 2.00000 94 -8.2708 2.00000 95 -8.1894 2.00000 96 -8.1115 2.00000 97 -8.0829 2.00000 98 -8.0649 2.00000 99 -8.0431 2.00000 100 -8.0229 2.00000 101 -8.0004 2.00000 102 -7.9636 2.00000 103 -7.9194 2.00000 104 -7.8180 2.00000 105 -7.7966 2.00000 106 -7.7439 2.00000 107 -7.7219 2.00000 108 -7.6958 2.00000 109 -7.6448 2.00000 110 -7.5150 2.00000 111 -7.4802 2.00000 112 -7.4693 2.00000 113 -7.4298 2.00000 114 -7.4219 2.00000 115 -7.0606 2.00000 116 -7.0192 2.00000 117 -6.8227 2.00000 118 -6.8086 2.00000 119 -6.7198 2.00000 120 -6.7001 2.00000 121 -6.6668 2.00000 122 -6.6160 2.00000 123 -6.4044 2.00000 124 -6.3870 2.00000 125 -6.3319 2.00000 126 -6.3199 2.00000 127 -6.2777 2.00000 128 -6.1883 2.00000 129 -6.1644 2.00000 130 -6.1513 2.00000 131 -6.0779 2.00000 132 -6.0558 2.00000 133 -5.3627 2.00000 134 -5.3271 2.00000 135 -5.2864 2.00000 136 -5.2008 2.00000 137 -4.9826 2.00000 138 -4.9441 2.00000 139 -4.8125 2.00000 140 -4.7792 2.00000 141 -4.4872 2.00000 142 -4.4817 2.00000 143 -4.3505 2.00000 144 -4.2940 2.00000 145 -4.2566 2.00000 146 -4.2112 2.00000 147 -3.9325 2.00000 148 -3.9265 2.00000 149 -3.7704 2.00000 150 -3.7589 2.00000 151 -3.6861 2.00000 152 -3.6849 2.00000 153 -3.5136 2.00000 154 -3.4428 2.00000 155 -2.4168 2.00000 156 -2.3881 2.00000 157 -2.2146 2.00000 158 -2.1629 2.00000 159 -1.9426 2.00000 160 -1.9301 2.00000 161 -1.1734 0.00000 162 -0.4608 0.00000 163 0.3394 0.00000 164 0.4101 0.00000 165 0.7667 0.00000 166 1.1471 0.00000 167 1.5293 0.00000 168 1.6048 0.00000 169 1.7797 0.00000 170 1.8631 0.00000 171 2.1884 0.00000 172 2.3527 0.00000 173 2.4611 0.00000 174 2.4909 0.00000 175 2.6037 0.00000 176 2.7311 0.00000 177 2.7723 0.00000 178 2.9265 0.00000 179 3.0699 0.00000 180 3.0989 0.00000 181 3.1563 0.00000 182 3.1660 0.00000 183 3.2950 0.00000 184 3.3789 0.00000 185 3.3893 0.00000 186 3.4939 0.00000 187 3.5333 0.00000 188 3.7173 0.00000 189 3.7690 0.00000 190 3.8456 0.00000 191 3.8997 0.00000 192 4.0535 0.00000 193 4.1795 0.00000 194 4.2219 0.00000 195 4.2793 0.00000 196 4.3757 0.00000 197 4.4832 0.00000 198 4.5247 0.00000 199 4.6181 0.00000 200 4.6514 0.00000 201 4.8107 0.00000 202 4.8171 0.00000 203 4.8896 0.00000 204 4.9807 0.00000 205 5.0023 0.00000 206 5.1220 0.00000 207 5.1599 0.00000 208 5.2086 0.00000 209 5.3044 0.00000 210 5.4158 0.00000 211 5.4230 0.00000 212 5.5266 0.00000 213 5.5271 0.00000 214 5.5490 0.00000 215 5.6497 0.00000 216 5.6628 0.00000 217 5.7525 0.00000 218 5.7866 0.00000 219 5.8127 0.00000 220 5.8486 0.00000 221 5.9129 0.00000 222 5.9371 0.00000 223 6.0124 0.00000 224 6.0304 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5022 2.00000 2 -28.5022 2.00000 3 -26.3569 2.00000 4 -26.3569 2.00000 5 -25.6611 2.00000 6 -25.6611 2.00000 7 -25.5290 2.00000 8 -25.5290 2.00000 9 -25.2090 2.00000 10 -25.2090 2.00000 11 -25.0661 2.00000 12 -25.0661 2.00000 13 -24.6017 2.00000 14 -24.6017 2.00000 15 -24.4067 2.00000 16 -24.4067 2.00000 17 -24.3647 2.00000 18 -24.3647 2.00000 19 -24.3033 2.00000 20 -24.3033 2.00000 21 -24.0704 2.00000 22 -24.0704 2.00000 23 -23.2881 2.00000 24 -23.2881 2.00000 25 -23.1163 2.00000 26 -23.1163 2.00000 27 -22.1398 2.00000 28 -22.1398 2.00000 29 -21.8154 2.00000 30 -21.8154 2.00000 31 -21.5759 2.00000 32 -21.5759 2.00000 33 -21.2448 2.00000 34 -21.2448 2.00000 35 -20.3354 2.00000 36 -20.3354 2.00000 37 -20.2537 2.00000 38 -20.2537 2.00000 39 -20.0390 2.00000 40 -20.0390 2.00000 41 -14.6797 2.00000 42 -14.6797 2.00000 43 -14.2138 2.00000 44 -14.2138 2.00000 45 -13.6107 2.00000 46 -13.6107 2.00000 47 -13.4181 2.00000 48 -13.4181 2.00000 49 -12.9002 2.00000 50 -12.9002 2.00000 51 -12.8147 2.00000 52 -12.8147 2.00000 53 -12.6136 2.00000 54 -12.6136 2.00000 55 -11.8991 2.00000 56 -11.8991 2.00000 57 -11.6236 2.00000 58 -11.6236 2.00000 59 -11.4696 2.00000 60 -11.4696 2.00000 61 -11.2832 2.00000 62 -11.2832 2.00000 63 -10.8908 2.00000 64 -10.8908 2.00000 65 -10.7602 2.00000 66 -10.7602 2.00000 67 -10.7348 2.00000 68 -10.7348 2.00000 69 -10.5705 2.00000 70 -10.5705 2.00000 71 -10.2703 2.00000 72 -10.2703 2.00000 73 -10.0828 2.00000 74 -10.0828 2.00000 75 -10.0078 2.00000 76 -10.0078 2.00000 77 -9.8271 2.00000 78 -9.8271 2.00000 79 -9.7162 2.00000 80 -9.7162 2.00000 81 -9.6949 2.00000 82 -9.6949 2.00000 83 -9.5687 2.00000 84 -9.5687 2.00000 85 -8.9835 2.00000 86 -8.9835 2.00000 87 -8.6921 2.00000 88 -8.6921 2.00000 89 -8.5061 2.00000 90 -8.5061 2.00000 91 -8.4377 2.00000 92 -8.4377 2.00000 93 -8.3216 2.00000 94 -8.3216 2.00000 95 -8.1382 2.00000 96 -8.1382 2.00000 97 -8.0688 2.00000 98 -8.0688 2.00000 99 -8.0088 2.00000 100 -8.0088 2.00000 101 -7.9330 2.00000 102 -7.9330 2.00000 103 -7.8365 2.00000 104 -7.8365 2.00000 105 -7.7454 2.00000 106 -7.7454 2.00000 107 -7.7165 2.00000 108 -7.7165 2.00000 109 -7.5499 2.00000 110 -7.5499 2.00000 111 -7.4681 2.00000 112 -7.4681 2.00000 113 -7.4225 2.00000 114 -7.4225 2.00000 115 -7.0691 2.00000 116 -7.0691 2.00000 117 -6.8647 2.00000 118 -6.8647 2.00000 119 -6.6957 2.00000 120 -6.6957 2.00000 121 -6.6681 2.00000 122 -6.6681 2.00000 123 -6.4263 2.00000 124 -6.4263 2.00000 125 -6.2924 2.00000 126 -6.2924 2.00000 127 -6.1922 2.00000 128 -6.1922 2.00000 129 -6.1395 2.00000 130 -6.1395 2.00000 131 -5.9989 2.00000 132 -5.9989 2.00000 133 -5.3028 2.00000 134 -5.3028 2.00000 135 -5.2335 2.00000 136 -5.2335 2.00000 137 -4.9898 2.00000 138 -4.9898 2.00000 139 -4.7834 2.00000 140 -4.7834 2.00000 141 -4.4685 2.00000 142 -4.4685 2.00000 143 -4.3110 2.00000 144 -4.3110 2.00000 145 -4.2411 2.00000 146 -4.2411 2.00000 147 -3.9234 2.00000 148 -3.9234 2.00000 149 -3.7607 2.00000 150 -3.7607 2.00000 151 -3.7030 2.00000 152 -3.7030 2.00000 153 -3.4818 2.00000 154 -3.4818 2.00000 155 -2.4072 2.00000 156 -2.4072 2.00000 157 -2.1918 2.00000 158 -2.1918 2.00000 159 -1.9346 2.00000 160 -1.9346 2.00000 161 -1.1010 0.00000 162 -1.1010 0.00000 163 0.4092 0.00000 164 0.4092 0.00000 165 1.2299 0.00000 166 1.2299 0.00000 167 1.5796 0.00000 168 1.5796 0.00000 169 1.8834 0.00000 170 1.8834 0.00000 171 2.1508 0.00000 172 2.1508 0.00000 173 2.4661 0.00000 174 2.4661 0.00000 175 2.6525 0.00000 176 2.6525 0.00000 177 2.9070 0.00000 178 2.9070 0.00000 179 3.0328 0.00000 180 3.0328 0.00000 181 3.1193 0.00000 182 3.1193 0.00000 183 3.2471 0.00000 184 3.2471 0.00000 185 3.3998 0.00000 186 3.3998 0.00000 187 3.5994 0.00000 188 3.5994 0.00000 189 3.7590 0.00000 190 3.7590 0.00000 191 3.9533 0.00000 192 3.9533 0.00000 193 4.2880 0.00000 194 4.2880 0.00000 195 4.4188 0.00000 196 4.4188 0.00000 197 4.5029 0.00000 198 4.5029 0.00000 199 4.6088 0.00000 200 4.6088 0.00000 201 4.7645 0.00000 202 4.7645 0.00000 203 4.9593 0.00000 204 4.9593 0.00000 205 5.0049 0.00000 206 5.0049 0.00000 207 5.1866 0.00000 208 5.1866 0.00000 209 5.2000 0.00000 210 5.2000 0.00000 211 5.4285 0.00000 212 5.4285 0.00000 213 5.5465 0.00000 214 5.5465 0.00000 215 5.6173 0.00000 216 5.6173 0.00000 217 5.6911 0.00000 218 5.6911 0.00000 219 5.8222 0.00000 220 5.8222 0.00000 221 5.9155 0.00000 222 5.9155 0.00000 223 5.9499 0.00000 224 5.9499 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5001 2.00000 2 -28.4998 2.00000 3 -26.3577 2.00000 4 -26.3553 2.00000 5 -25.6569 2.00000 6 -25.6404 2.00000 7 -25.5542 2.00000 8 -25.5430 2.00000 9 -25.2078 2.00000 10 -25.1864 2.00000 11 -25.0882 2.00000 12 -25.0776 2.00000 13 -24.6683 2.00000 14 -24.6664 2.00000 15 -24.4150 2.00000 16 -24.4066 2.00000 17 -24.4050 2.00000 18 -24.4017 2.00000 19 -24.1846 2.00000 20 -24.1836 2.00000 21 -24.0615 2.00000 22 -24.0582 2.00000 23 -23.2957 2.00000 24 -23.2813 2.00000 25 -23.1180 2.00000 26 -23.1154 2.00000 27 -22.1381 2.00000 28 -22.1344 2.00000 29 -21.8564 2.00000 30 -21.8430 2.00000 31 -21.5613 2.00000 32 -21.5316 2.00000 33 -21.2654 2.00000 34 -21.2097 2.00000 35 -20.3477 2.00000 36 -20.3185 2.00000 37 -20.2713 2.00000 38 -20.2682 2.00000 39 -20.0574 2.00000 40 -20.0059 2.00000 41 -14.7566 2.00000 42 -14.7069 2.00000 43 -14.2229 2.00000 44 -14.2048 2.00000 45 -13.7211 2.00000 46 -13.7114 2.00000 47 -13.4062 2.00000 48 -13.3388 2.00000 49 -13.0754 2.00000 50 -13.0328 2.00000 51 -12.8009 2.00000 52 -12.7285 2.00000 53 -12.5443 2.00000 54 -12.5353 2.00000 55 -11.8465 2.00000 56 -11.7602 2.00000 57 -11.6665 2.00000 58 -11.6373 2.00000 59 -11.4286 2.00000 60 -11.3153 2.00000 61 -11.2859 2.00000 62 -11.1246 2.00000 63 -10.9606 2.00000 64 -10.8679 2.00000 65 -10.7967 2.00000 66 -10.7829 2.00000 67 -10.7252 2.00000 68 -10.6472 2.00000 69 -10.5953 2.00000 70 -10.4458 2.00000 71 -10.2239 2.00000 72 -10.2138 2.00000 73 -10.0760 2.00000 74 -10.0711 2.00000 75 -10.0191 2.00000 76 -9.9742 2.00000 77 -9.9573 2.00000 78 -9.9267 2.00000 79 -9.7280 2.00000 80 -9.6790 2.00000 81 -9.6717 2.00000 82 -9.6663 2.00000 83 -9.5467 2.00000 84 -9.5282 2.00000 85 -9.0634 2.00000 86 -9.0063 2.00000 87 -8.7433 2.00000 88 -8.7291 2.00000 89 -8.6071 2.00000 90 -8.5501 2.00000 91 -8.3912 2.00000 92 -8.3735 2.00000 93 -8.2827 2.00000 94 -8.2658 2.00000 95 -8.1541 2.00000 96 -8.1519 2.00000 97 -8.0973 2.00000 98 -8.0827 2.00000 99 -8.0302 2.00000 100 -8.0246 2.00000 101 -7.9714 2.00000 102 -7.9578 2.00000 103 -7.8748 2.00000 104 -7.8358 2.00000 105 -7.7627 2.00000 106 -7.7420 2.00000 107 -7.6578 2.00000 108 -7.6484 2.00000 109 -7.5666 2.00000 110 -7.5444 2.00000 111 -7.5339 2.00000 112 -7.4490 2.00000 113 -7.4307 2.00000 114 -7.3776 2.00000 115 -7.1566 2.00000 116 -7.0247 2.00000 117 -6.9603 2.00000 118 -6.7490 2.00000 119 -6.7205 2.00000 120 -6.7091 2.00000 121 -6.6563 2.00000 122 -6.6398 2.00000 123 -6.4513 2.00000 124 -6.3679 2.00000 125 -6.3390 2.00000 126 -6.2683 2.00000 127 -6.2508 2.00000 128 -6.2081 2.00000 129 -6.1660 2.00000 130 -6.1517 2.00000 131 -6.0686 2.00000 132 -6.0554 2.00000 133 -5.3878 2.00000 134 -5.3057 2.00000 135 -5.2764 2.00000 136 -5.1759 2.00000 137 -4.9944 2.00000 138 -4.9156 2.00000 139 -4.8192 2.00000 140 -4.8187 2.00000 141 -4.5208 2.00000 142 -4.4071 2.00000 143 -4.3710 2.00000 144 -4.3139 2.00000 145 -4.2359 2.00000 146 -4.2169 2.00000 147 -3.9333 2.00000 148 -3.9188 2.00000 149 -3.8160 2.00000 150 -3.7291 2.00000 151 -3.6958 2.00000 152 -3.6956 2.00000 153 -3.4934 2.00000 154 -3.4417 2.00000 155 -2.4255 2.00000 156 -2.3893 2.00000 157 -2.2232 2.00000 158 -2.1484 2.00000 159 -1.9433 2.00000 160 -1.9251 2.00000 161 -0.9110 0.00000 162 -0.7557 0.00000 163 0.2015 0.00000 164 0.3165 0.00000 165 0.9158 0.00000 166 1.0799 0.00000 167 1.5541 0.00000 168 1.6876 0.00000 169 2.0597 0.00000 170 2.0974 0.00000 171 2.1057 0.00000 172 2.2902 0.00000 173 2.4908 0.00000 174 2.5427 0.00000 175 2.6436 0.00000 176 2.6846 0.00000 177 2.8518 0.00000 178 2.9118 0.00000 179 2.9956 0.00000 180 3.1239 0.00000 181 3.1596 0.00000 182 3.1702 0.00000 183 3.2518 0.00000 184 3.2660 0.00000 185 3.3469 0.00000 186 3.4226 0.00000 187 3.6072 0.00000 188 3.6370 0.00000 189 3.7114 0.00000 190 3.7280 0.00000 191 3.8905 0.00000 192 3.9212 0.00000 193 4.1774 0.00000 194 4.1840 0.00000 195 4.3417 0.00000 196 4.3982 0.00000 197 4.4846 0.00000 198 4.4969 0.00000 199 4.6684 0.00000 200 4.6962 0.00000 201 4.8056 0.00000 202 4.8576 0.00000 203 4.8667 0.00000 204 4.9904 0.00000 205 5.0132 0.00000 206 5.0213 0.00000 207 5.0596 0.00000 208 5.2060 0.00000 209 5.2645 0.00000 210 5.3714 0.00000 211 5.4088 0.00000 212 5.4992 0.00000 213 5.5977 0.00000 214 5.6054 0.00000 215 5.6600 0.00000 216 5.6685 0.00000 217 5.6933 0.00000 218 5.7313 0.00000 219 5.7861 0.00000 220 5.8350 0.00000 221 5.8833 0.00000 222 5.8901 0.00000 223 5.9340 0.00000 224 6.0179 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.970 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.002 -0.009 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.008 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.30996 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78656.75877 79043.09053-85567.31025 -395.15406 386.58053 322.48129 Hartree 83434.53697 83768.05134-77809.25066 -202.22971 191.27659 187.34081 E(xc) -1470.67707 -1470.10284 -1473.80016 -0.92274 1.01791 0.88673 Local ************************159011.33025 561.28873 -540.03092 -482.86072 n-local -842.93308 -835.61710 -856.95706 -3.05258 0.75204 1.02247 augment 207.09533 208.90344 219.95222 2.30913 -2.43840 -1.65413 Kinetic 6067.69053 6080.48814 6265.66937 38.22486 -36.71405 -28.40379 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69752 -6.43948 -5.83935 0.07446 -0.13260 -0.00430 ------------------------------------------------------------------------------------- Total 3.29064 1.10532 -3.46699 0.53808 0.31110 -1.19166 in kB 2.84049 0.95412 -2.99272 0.46447 0.26854 -1.02864 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.331E+01 0.161E+01 0.145E+03 -.275E+01 -.108E+01 -.146E+03 -.549E+00 -.569E+00 0.148E+01 -.266E-03 0.273E-03 -.190E-02 0.331E+01 0.161E+01 0.145E+03 -.275E+01 -.108E+01 -.146E+03 -.549E+00 -.569E+00 0.148E+01 -.266E-03 0.273E-03 -.190E-02 -.434E-01 0.534E+00 -.279E+03 -.200E+00 -.115E+01 0.278E+03 0.241E+00 0.610E+00 0.109E+01 -.124E-03 0.331E-03 -.415E-03 -.434E-01 0.534E+00 -.279E+03 -.200E+00 -.115E+01 0.278E+03 0.241E+00 0.610E+00 0.109E+01 -.124E-03 0.331E-03 -.415E-03 -.104E+02 -.702E+01 -.288E+03 0.896E+01 0.851E+01 0.282E+03 0.140E+01 -.149E+01 0.594E+01 -.486E-03 -.414E-03 -.108E-02 0.537E+01 0.302E+01 0.992E+03 -.658E+01 -.584E+01 -.998E+03 0.120E+01 0.286E+01 0.617E+01 0.140E-02 -.137E-02 -.652E-02 -.104E+02 -.702E+01 -.288E+03 0.896E+01 0.851E+01 0.282E+03 0.140E+01 -.149E+01 0.594E+01 -.486E-03 -.414E-03 -.108E-02 0.537E+01 0.302E+01 0.992E+03 -.658E+01 -.584E+01 -.998E+03 0.120E+01 0.286E+01 0.617E+01 0.140E-02 -.137E-02 -.652E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.990E+01 0.836E-03 -.272E-02 -.366E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.185E+02 0.454E-03 0.118E-02 -.476E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.990E+01 0.836E-03 -.272E-02 -.366E-03 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.185E+02 0.454E-03 0.118E-02 -.476E-02 -.153E+02 -.894E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.186E+01 -.109E+02 -.304E+02 -.105E-02 -.122E-02 -.986E-04 -.155E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 0.968E-03 -.119E-02 -.640E-02 -.153E+02 -.894E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.186E+01 -.109E+02 -.304E+02 -.105E-02 -.122E-02 -.986E-04 -.155E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.128E+04 -.320E+01 0.422E+02 0.329E+02 0.968E-03 -.119E-02 -.640E-02 0.758E+01 -.202E+03 0.360E+02 -.101E+02 0.243E+03 -.670E+02 0.251E+01 -.408E+02 0.309E+02 -.907E-03 -.154E-03 -.131E-02 0.600E+02 0.979E+02 0.480E+03 -.648E+02 -.111E+03 -.450E+03 0.475E+01 0.131E+02 -.293E+02 0.476E-03 -.791E-04 -.351E-02 0.758E+01 -.202E+03 0.360E+02 -.101E+02 0.243E+03 -.670E+02 0.251E+01 -.408E+02 0.309E+02 -.907E-03 -.154E-03 -.131E-02 0.600E+02 0.979E+02 0.480E+03 -.648E+02 -.111E+03 -.450E+03 0.475E+01 0.131E+02 -.293E+02 0.476E-03 -.791E-04 -.351E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.266E+02 0.785E+01 0.479E-03 0.304E-03 -.129E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.104E+04 -.341E+02 -.200E+02 0.711E+01 0.348E-03 -.330E-03 -.601E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.230E+03 0.342E+02 0.266E+02 0.785E+01 0.479E-03 0.304E-03 -.129E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.104E+04 -.341E+02 -.200E+02 0.711E+01 0.348E-03 -.330E-03 -.601E-02 -.474E+01 -.159E+02 0.194E+03 -.110E+02 0.971E+01 -.228E+03 0.157E+02 0.622E+01 0.345E+02 0.211E-02 -.127E-02 -.355E-02 0.160E+02 0.292E+02 0.594E+03 -.688E+01 -.404E+02 -.567E+03 -.914E+01 0.112E+02 -.267E+02 0.686E-03 -.171E-03 -.630E-02 -.474E+01 -.159E+02 0.194E+03 -.110E+02 0.971E+01 -.228E+03 0.157E+02 0.622E+01 0.345E+02 0.211E-02 -.127E-02 -.355E-02 0.160E+02 0.292E+02 0.594E+03 -.688E+01 -.404E+02 -.567E+03 -.914E+01 0.112E+02 -.267E+02 0.686E-03 -.171E-03 -.630E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.497E+02 -.753E+02 -.360E+02 0.928E+01 -.190E+02 0.537E-03 -.261E-02 -.397E-02 0.442E+02 -.551E+02 0.730E+03 -.666E+02 0.620E+02 -.718E+03 0.225E+02 -.690E+01 -.120E+02 0.197E-02 -.490E-03 -.587E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.497E+02 -.753E+02 -.360E+02 0.928E+01 -.190E+02 0.537E-03 -.261E-02 -.397E-02 0.442E+02 -.551E+02 0.730E+03 -.666E+02 0.620E+02 -.718E+03 0.225E+02 -.690E+01 -.120E+02 0.197E-02 -.490E-03 -.587E-02 0.550E+02 -.286E+02 0.169E+03 -.753E+02 0.373E+02 -.138E+03 0.202E+02 -.872E+01 -.315E+02 0.558E-03 -.897E-03 -.496E-02 -.579E+02 -.898E+01 0.522E+03 0.444E+02 -.400E+01 -.495E+03 0.135E+02 0.130E+02 -.267E+02 0.239E-03 0.228E-03 -.450E-02 0.550E+02 -.286E+02 0.169E+03 -.753E+02 0.373E+02 -.138E+03 0.202E+02 -.872E+01 -.315E+02 0.558E-03 -.897E-03 -.496E-02 -.579E+02 -.898E+01 0.522E+03 0.444E+02 -.400E+01 -.495E+03 0.135E+02 0.130E+02 -.267E+02 0.239E-03 0.228E-03 -.450E-02 0.411E+01 -.792E+01 -.754E+03 -.217E+02 0.948E+01 0.783E+03 0.176E+02 -.153E+01 -.282E+02 -.171E-02 0.301E-02 -.162E-02 0.313E+02 0.789E+01 -.108E+04 -.523E+02 0.838E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.667E-03 -.110E-02 -.188E-02 0.411E+01 -.792E+01 -.754E+03 -.217E+02 0.948E+01 0.783E+03 0.176E+02 -.153E+01 -.282E+02 -.171E-02 0.301E-02 -.162E-02 0.313E+02 0.789E+01 -.108E+04 -.523E+02 0.838E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.667E-03 -.110E-02 -.188E-02 0.208E+01 0.126E+01 -.787E+03 0.144E+02 0.125E+01 0.814E+03 -.165E+02 -.249E+01 -.268E+02 -.149E-02 -.960E-03 -.167E-03 -.328E+02 0.971E+01 -.108E+04 0.548E+02 0.769E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 -.263E-02 0.103E-02 -.156E-02 0.208E+01 0.126E+01 -.787E+03 0.144E+02 0.125E+01 0.814E+03 -.165E+02 -.249E+01 -.268E+02 -.149E-02 -.960E-03 -.167E-03 -.328E+02 0.971E+01 -.108E+04 0.548E+02 0.769E+01 0.110E+04 -.220E+02 -.174E+02 -.269E+02 -.263E-02 0.103E-02 -.156E-02 -.296E+02 -.338E+02 -.110E+04 0.544E+02 0.395E+02 0.106E+04 -.249E+02 -.567E+01 0.336E+02 -.322E-02 0.356E-02 -.317E-03 0.598E+01 -.925E+01 -.396E+03 -.479E+01 0.243E+02 0.421E+03 -.118E+01 -.151E+02 -.248E+02 -.804E-03 0.181E-02 -.231E-02 -.296E+02 -.338E+02 -.110E+04 0.544E+02 0.395E+02 0.106E+04 -.249E+02 -.567E+01 0.336E+02 -.322E-02 0.356E-02 -.317E-03 0.598E+01 -.925E+01 -.396E+03 -.479E+01 0.243E+02 0.421E+03 -.118E+01 -.151E+02 -.248E+02 -.804E-03 0.181E-02 -.231E-02 0.889E+01 -.535E+02 -.244E+02 -.105E+02 0.600E+02 0.294E+02 0.164E+01 -.642E+01 -.506E+01 -.551E-04 0.128E-03 -.287E-03 0.122E+01 0.122E+02 0.174E+03 0.548E+00 -.152E+02 -.178E+03 -.176E+01 0.293E+01 0.457E+01 -.250E-03 0.126E-03 -.101E-02 0.889E+01 -.535E+02 -.244E+02 -.105E+02 0.600E+02 0.294E+02 0.164E+01 -.642E+01 -.506E+01 -.551E-04 0.128E-03 -.287E-03 0.122E+01 0.122E+02 0.174E+03 0.548E+00 -.152E+02 -.178E+03 -.176E+01 0.293E+01 0.457E+01 -.250E-03 0.126E-03 -.101E-02 -.499E+02 0.315E+02 -.388E+01 0.561E+02 -.360E+02 0.711E+01 -.620E+01 0.447E+01 -.320E+01 0.433E-04 0.987E-05 -.459E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.541E+01 -.506E+01 0.221E+01 -.599E-04 -.303E-04 -.120E-02 -.499E+02 0.315E+02 -.388E+01 0.561E+02 -.360E+02 0.711E+01 -.620E+01 0.447E+01 -.320E+01 0.433E-04 0.987E-05 -.459E-03 0.410E+02 -.237E+02 0.135E+03 -.465E+02 0.288E+02 -.137E+03 0.541E+01 -.506E+01 0.221E+01 -.599E-04 -.303E-04 -.120E-02 0.567E+02 0.512E+02 0.541E+02 -.628E+02 -.562E+02 -.567E+02 0.613E+01 0.505E+01 0.257E+01 0.188E-03 0.501E-04 -.645E-03 -.345E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.603E+01 -.386E+01 -.252E+00 0.239E-03 0.820E-04 -.106E-02 0.567E+02 0.512E+02 0.541E+02 -.628E+02 -.562E+02 -.567E+02 0.613E+01 0.505E+01 0.257E+01 0.188E-03 0.501E-04 -.645E-03 -.345E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.603E+01 -.386E+01 -.252E+00 0.239E-03 0.820E-04 -.106E-02 0.248E+02 -.580E+02 0.237E+02 -.277E+02 0.653E+02 -.244E+02 0.287E+01 -.730E+01 0.732E+00 0.193E-03 -.201E-03 -.623E-03 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.477E+01 0.169E-03 -.178E-03 -.127E-02 0.248E+02 -.580E+02 0.237E+02 -.277E+02 0.653E+02 -.244E+02 0.287E+01 -.730E+01 0.732E+00 0.193E-03 -.201E-03 -.623E-03 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.477E+01 0.169E-03 -.178E-03 -.127E-02 -.674E+02 -.202E+02 0.756E+02 0.745E+02 0.218E+02 -.788E+02 -.712E+01 -.157E+01 0.322E+01 0.174E-03 -.543E-04 -.949E-03 0.129E+01 -.234E+01 0.162E+03 -.469E+01 0.288E+01 -.167E+03 0.341E+01 -.533E+00 0.472E+01 0.211E-03 -.605E-04 -.947E-03 -.674E+02 -.202E+02 0.756E+02 0.745E+02 0.218E+02 -.788E+02 -.712E+01 -.157E+01 0.322E+01 0.174E-03 -.543E-04 -.949E-03 0.129E+01 -.234E+01 0.162E+03 -.469E+01 0.288E+01 -.167E+03 0.341E+01 -.533E+00 0.472E+01 0.211E-03 -.605E-04 -.947E-03 0.299E+02 0.262E+02 0.819E+02 -.321E+02 -.300E+02 -.857E+02 0.217E+01 0.380E+01 0.380E+01 -.105E-03 -.261E-03 -.111E-02 -.596E+02 -.336E+02 0.115E+03 0.664E+02 0.376E+02 -.116E+03 -.682E+01 -.397E+01 0.162E+01 -.198E-03 -.526E-04 -.954E-03 0.299E+02 0.262E+02 0.819E+02 -.321E+02 -.300E+02 -.857E+02 0.217E+01 0.380E+01 0.380E+01 -.105E-03 -.261E-03 -.111E-02 -.596E+02 -.336E+02 0.115E+03 0.664E+02 0.376E+02 -.116E+03 -.682E+01 -.397E+01 0.162E+01 -.198E-03 -.526E-04 -.954E-03 0.327E+01 -.211E+02 -.399E+02 -.444E+01 0.254E+02 0.342E+02 0.119E+01 -.427E+01 0.569E+01 -.969E-04 -.823E-04 -.696E-04 0.153E+02 0.626E+02 -.149E+03 -.156E+02 -.697E+02 0.147E+03 0.279E+00 0.717E+01 0.246E+01 0.277E-03 -.299E-03 -.232E-03 0.327E+01 -.211E+02 -.399E+02 -.444E+01 0.254E+02 0.342E+02 0.119E+01 -.427E+01 0.569E+01 -.969E-04 -.823E-04 -.696E-04 0.153E+02 0.626E+02 -.149E+03 -.156E+02 -.697E+02 0.147E+03 0.279E+00 0.717E+01 0.246E+01 0.277E-03 -.299E-03 -.232E-03 -.488E+02 0.135E+02 -.104E+03 0.550E+02 -.174E+02 0.102E+03 -.621E+01 0.396E+01 0.140E+01 -.105E-03 0.835E-04 -.342E-03 -.520E+02 -.202E+02 -.149E+03 0.583E+02 0.227E+02 0.146E+03 -.635E+01 -.248E+01 0.313E+01 0.288E-03 -.122E-03 -.246E-03 -.488E+02 0.135E+02 -.104E+03 0.550E+02 -.174E+02 0.102E+03 -.621E+01 0.396E+01 0.140E+01 -.105E-03 0.835E-04 -.342E-03 -.520E+02 -.202E+02 -.149E+03 0.583E+02 0.227E+02 0.146E+03 -.635E+01 -.248E+01 0.313E+01 0.288E-03 -.122E-03 -.246E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.598E+01 0.397E+01 0.160E+01 0.210E-03 0.799E-04 -.155E-03 0.522E+02 -.177E+02 -.146E+03 -.587E+02 0.201E+02 0.143E+03 0.650E+01 -.238E+01 0.319E+01 -.128E-03 0.124E-05 -.239E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.598E+01 0.397E+01 0.160E+01 0.210E-03 0.799E-04 -.155E-03 0.522E+02 -.177E+02 -.146E+03 -.587E+02 0.201E+02 0.143E+03 0.650E+01 -.238E+01 0.319E+01 -.128E-03 0.124E-05 -.239E-03 -.352E+01 -.137E+02 -.492E+02 0.464E+01 0.176E+02 0.440E+02 -.114E+01 -.380E+01 0.518E+01 0.869E-04 -.785E-04 -.129E-03 -.129E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.726E-01 0.748E+01 0.210E+01 -.212E-03 -.144E-03 -.176E-03 -.352E+01 -.137E+02 -.492E+02 0.464E+01 0.176E+02 0.440E+02 -.114E+01 -.380E+01 0.518E+01 0.869E-04 -.785E-04 -.129E-03 -.129E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.726E-01 0.748E+01 0.210E+01 -.212E-03 -.144E-03 -.176E-03 0.614E+02 -.526E+02 -.211E+03 -.676E+02 0.579E+02 0.213E+03 0.622E+01 -.524E+01 -.228E+01 0.285E-04 -.931E-04 0.691E-04 0.383E+02 0.108E+02 -.389E+01 -.450E+02 -.124E+02 -.180E+00 0.664E+01 0.161E+01 0.403E+01 -.656E-04 0.175E-04 -.197E-03 0.614E+02 -.526E+02 -.211E+03 -.676E+02 0.579E+02 0.213E+03 0.622E+01 -.524E+01 -.228E+01 0.285E-04 -.931E-04 0.691E-04 0.383E+02 0.108E+02 -.389E+01 -.450E+02 -.124E+02 -.180E+00 0.664E+01 0.161E+01 0.403E+01 -.656E-04 0.175E-04 -.197E-03 -.136E+02 0.530E+02 -.245E+03 0.150E+02 -.587E+02 0.251E+03 -.138E+01 0.573E+01 -.606E+01 0.602E-05 0.657E-04 0.462E-03 -.332E+02 0.217E+02 -.597E+01 0.396E+02 -.244E+02 0.205E+01 -.634E+01 0.265E+01 0.389E+01 0.262E-04 0.700E-05 -.187E-03 -.136E+02 0.530E+02 -.245E+03 0.150E+02 -.587E+02 0.251E+03 -.138E+01 0.573E+01 -.606E+01 0.602E-05 0.657E-04 0.462E-03 -.332E+02 0.217E+02 -.597E+01 0.396E+02 -.244E+02 0.205E+01 -.634E+01 0.265E+01 0.389E+01 0.262E-04 0.700E-05 -.187E-03 ----------------------------------------------------------------------------------------------- -.419E+01 0.375E+02 0.152E+03 0.604E-12 -.128E-11 0.103E-11 0.419E+01 -.375E+02 -.152E+03 -.171E-03 -.853E-02 -.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23757 -0.11397 15.13256 0.009296 -0.018926 0.000970 3.36766 4.83633 15.13256 0.009296 -0.018926 0.000970 6.95862 9.13474 21.22912 -0.003981 -0.012656 -0.005236 3.35338 4.18444 21.22912 -0.003981 -0.012656 -0.005236 3.26096 8.19813 19.00812 -0.009614 0.003483 0.013127 3.80210 1.50874 12.62156 -0.009549 0.045955 0.080127 6.86619 3.24784 19.00812 -0.009614 0.003483 0.013127 0.19687 6.45903 12.62156 -0.009549 0.045955 0.080127 0.89937 2.45788 18.78561 -0.016640 0.006917 0.000309 6.30340 7.38995 12.30374 0.030700 -0.036353 -0.022879 4.50461 7.40817 18.78561 -0.016640 0.006917 0.000309 2.69816 2.43965 12.30374 0.030700 -0.036353 -0.022879 3.34802 8.75243 20.47731 0.004116 -0.008400 -0.013556 3.89183 0.34948 11.76930 -0.000740 -0.004601 -0.002576 6.95326 3.80213 20.47731 0.004116 -0.008400 -0.013556 0.28660 5.29977 11.76930 -0.000740 -0.004601 -0.002576 3.12226 9.33931 18.13229 0.013621 0.000948 0.007779 3.56059 0.99192 14.09639 0.009956 0.002779 -0.057116 6.72749 4.38901 18.13229 0.013621 0.000948 0.007779 -0.04464 5.94222 14.09639 0.009956 0.002779 -0.057116 2.09766 7.28126 18.96206 -0.012295 -0.024093 -0.002718 5.09962 2.28321 12.69620 0.005469 -0.020483 -0.012034 5.70289 2.33096 18.96206 -0.012295 -0.024093 -0.002718 1.49439 7.23351 12.69620 0.005469 -0.020483 -0.012034 1.11310 0.60074 16.57765 -0.003777 0.015789 -0.003265 5.41852 8.79270 14.20422 -0.004470 0.027840 0.061832 4.71833 5.55104 16.57765 -0.003777 0.015789 -0.003265 1.81329 3.84241 14.20422 -0.004470 0.027840 0.061832 1.84782 5.19298 16.62811 -0.010328 -0.013716 -0.002433 4.88623 4.59244 13.89014 0.013911 0.027469 0.008593 5.45306 0.24268 16.62811 -0.010328 -0.013716 -0.002433 1.28100 9.54273 13.89014 0.013911 0.027469 0.008593 0.51594 7.71518 15.87580 0.013056 -0.025859 -0.036951 6.70624 1.89201 14.62580 0.015589 0.010031 -0.016517 4.12118 2.76489 15.87580 0.013056 -0.025859 -0.036951 3.10101 6.84231 14.62580 0.015589 0.010031 -0.016517 1.28094 0.57935 20.65205 -0.038395 0.020663 -0.013660 1.27116 7.88818 22.00945 -0.004869 -0.017778 -0.017257 4.88618 5.52965 20.65205 -0.038395 0.020663 -0.013660 4.87640 2.93789 22.00945 -0.004869 -0.017778 -0.017257 1.78478 5.50958 20.77942 0.021629 0.004042 0.009408 1.85279 2.90785 21.97888 -0.011734 0.014863 -0.001814 5.39002 0.55929 20.77942 0.021629 0.004042 0.009408 5.45802 7.85814 21.97888 -0.011734 0.014863 -0.001814 3.44938 5.10763 23.16209 0.002889 -0.001206 -0.000647 3.31731 3.36590 19.40522 0.014118 0.012651 0.007762 7.05461 0.15733 23.16209 0.002889 -0.001206 -0.000647 6.92254 8.31620 19.40522 0.014118 0.012651 0.007762 0.93498 1.34091 17.18487 0.004536 -0.009317 -0.007547 5.74425 8.25940 13.37019 0.021231 -0.024642 -0.038885 4.54021 6.29121 17.18487 0.004536 -0.009317 -0.007547 2.13902 3.30911 13.37019 0.021231 -0.024642 -0.038885 1.84139 0.08633 16.97531 0.007572 0.003426 0.003054 4.72993 9.44428 13.91126 -0.015685 0.013416 -0.002982 5.44662 5.03663 16.97531 0.007572 0.003426 0.003054 1.12469 4.49398 13.91126 -0.015685 0.013416 -0.002982 1.12001 4.61851 16.32483 0.009396 0.000163 -0.000673 5.73703 5.12284 13.91756 -0.012127 -0.013830 0.002676 4.72524 9.56881 16.32483 0.009396 0.000163 -0.000673 2.13179 0.17255 13.91756 -0.012127 -0.013830 0.002676 1.47094 6.10209 16.52583 -0.006020 0.002367 0.006410 4.97700 3.83390 13.24080 0.008013 -0.000007 -0.001336 5.07618 1.15180 16.52583 -0.006020 0.002367 0.006410 1.37177 8.78419 13.24080 0.008013 -0.000007 -0.001336 1.39687 7.90443 15.47335 -0.017729 -0.011759 0.021367 6.10061 1.99816 13.78743 -0.001529 0.001331 0.010719 5.00211 2.95413 15.47335 -0.017729 -0.011759 0.021367 2.49538 6.94846 13.78743 -0.001529 0.001331 0.010719 0.15544 7.03143 15.17265 0.021889 0.020111 0.022321 0.32557 2.37673 14.41615 -0.007248 -0.007834 0.008949 3.76067 2.08114 15.17265 0.021889 0.020111 0.022321 3.93080 7.32702 14.41615 -0.007248 -0.007834 0.008949 1.12296 1.17144 19.85390 0.005051 -0.001779 0.017107 1.24301 6.95089 21.67468 -0.006588 0.019355 0.004054 4.72819 6.12173 19.85390 0.005051 -0.001779 0.017107 4.84825 2.00059 21.67468 -0.006588 0.019355 0.004054 2.10281 0.05236 20.45368 0.026078 -0.005924 -0.002238 2.11342 8.20804 21.58043 -0.006892 -0.001976 -0.008785 5.70804 5.00265 20.45368 0.026078 -0.005924 -0.002238 5.71866 3.25775 21.58043 -0.006892 -0.001976 -0.008785 0.97508 4.96879 20.55219 -0.022062 -0.016551 0.003826 1.00755 3.20955 21.55109 0.001110 0.005603 0.004909 4.58032 0.01850 20.55219 -0.022062 -0.016551 0.003826 4.61278 8.15984 21.55109 0.001110 0.005603 0.004909 1.95513 6.10928 19.96940 -0.004026 0.004460 -0.005883 1.85814 1.95768 21.69695 -0.000427 -0.000260 -0.005492 5.56036 1.15898 19.96940 -0.004026 0.004460 -0.005883 5.46338 6.90797 21.69695 -0.000427 -0.000260 -0.005492 2.72672 5.69293 23.44587 -0.003499 0.012605 -0.006316 2.49624 3.15759 18.90049 -0.018452 -0.001145 -0.002439 6.33195 0.74263 23.44587 -0.003499 0.012605 -0.006316 6.10147 8.10789 18.90049 -0.018452 -0.001145 -0.002439 -0.02120 -0.49237 23.87339 -0.013413 0.002467 -0.005713 0.50059 7.98023 18.91510 0.002862 0.000362 0.001645 3.58404 4.45793 23.87339 -0.013413 0.002467 -0.005713 4.10583 3.02994 18.91510 0.002862 0.000362 0.001645 ----------------------------------------------------------------------------------- total drift: 0.003851 -0.002920 -0.000307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7719436226 eV energy without entropy= -504.7719436206 energy(sigma->0) = -504.77194362 d Force = 0.2366740E-03[-0.138E-03, 0.612E-03] d Energy = 0.2372982E-03-0.624E-06 d Force =-0.4475710E+01[-0.447E+01,-0.448E+01] d Ewald =-0.4475707E+01-0.291E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3019729E-03 (-0.5653596E-02) number of electron 320.0000003 magnetization augmentation part 24.2927927 magnetization free energy = -0.499462287937E+03 energy without entropy= -0.499462287935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1071382E-03 (-0.1170272E-03) number of electron 320.0000003 magnetization augmentation part 24.2925755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.0544 free energy = -0.499462395075E+03 energy without entropy= -0.499462395073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6369144E-05 (-0.2396178E-05) number of electron 320.0000003 magnetization augmentation part 24.2925755 magnetization free energy = -0.499462388706E+03 energy without entropy= -0.499462388704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6237 2 -41.6237 3 -44.6070 4 -44.6070 5-100.0641 6 -96.0195 7-100.0641 8 -96.0195 9 -79.8359 10 -75.6791 11 -79.8359 12 -75.6791 13 -80.1634 14 -75.2998 15 -80.1634 16 -75.2998 17 -79.3963 18 -76.1534 19 -79.3963 20 -76.1534 21 -79.7441 22 -75.9234 23 -79.7441 24 -75.9234 25 -78.5396 26 -77.0767 27 -78.5396 28 -77.0767 29 -78.3862 30 -76.6448 31 -78.3862 32 -76.6448 33 -77.5228 34 -77.2788 35 -77.5228 36 -77.2788 37 -80.7428 38 -80.7462 39 -80.7428 40 -80.7462 41 -80.6910 42 -80.5416 43 -80.6910 44 -80.5416 45 -81.6584 46 -79.8806 47 -81.6584 48 -79.8806 49 -42.4708 50 -39.3905 51 -42.4708 52 -39.3905 53 -42.3262 54 -40.5021 55 -42.3262 56 -40.5021 57 -42.2767 58 -39.8183 59 -42.2767 60 -39.8183 61 -41.8123 62 -39.7494 63 -41.8123 64 -39.7494 65 -41.3455 66 -39.7173 67 -41.3455 68 -39.7173 69 -39.9875 70 -40.9952 71 -39.9875 72 -40.9952 73 -43.7564 74 -44.1704 75 -43.7564 76 -44.1704 77 -44.0932 78 -44.1493 79 -44.0932 80 -44.1493 81 -44.0115 82 -44.0699 83 -44.0115 84 -44.0699 85 -43.4302 86 -44.0237 87 -43.4302 88 -44.0237 89 -45.5225 90 -43.2689 91 -45.5225 92 -43.2689 93 -45.4764 94 -43.2272 95 -45.4764 96 -43.2272 E-fermi : -1.7153 XC(G=0): -4.2348 alpha+bet : -3.1374 Fermi energy: -1.7152575961 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5107 2.00000 2 -28.4928 2.00000 3 -26.3611 2.00000 4 -26.3522 2.00000 5 -25.7128 2.00000 6 -25.6192 2.00000 7 -25.5122 2.00000 8 -25.4321 2.00000 9 -25.4026 2.00000 10 -25.1768 2.00000 11 -25.0513 2.00000 12 -25.0063 2.00000 13 -24.6060 2.00000 14 -24.5984 2.00000 15 -24.4200 2.00000 16 -24.3977 2.00000 17 -24.3734 2.00000 18 -24.3535 2.00000 19 -24.3066 2.00000 20 -24.2961 2.00000 21 -24.1292 2.00000 22 -24.0242 2.00000 23 -23.2998 2.00000 24 -23.2760 2.00000 25 -23.1173 2.00000 26 -23.1156 2.00000 27 -22.1425 2.00000 28 -22.1412 2.00000 29 -21.8199 2.00000 30 -21.8123 2.00000 31 -21.6171 2.00000 32 -21.5349 2.00000 33 -21.2981 2.00000 34 -21.1852 2.00000 35 -20.3661 2.00000 36 -20.3101 2.00000 37 -20.2722 2.00000 38 -20.2410 2.00000 39 -20.0813 2.00000 40 -20.0005 2.00000 41 -14.8260 2.00000 42 -14.4290 2.00000 43 -14.2242 2.00000 44 -14.2015 2.00000 45 -13.8428 2.00000 46 -13.7190 2.00000 47 -13.4536 2.00000 48 -13.1221 2.00000 49 -12.9528 2.00000 50 -12.8367 2.00000 51 -12.8269 2.00000 52 -12.7921 2.00000 53 -12.5862 2.00000 54 -12.5577 2.00000 55 -12.0580 2.00000 56 -11.8393 2.00000 57 -11.7527 2.00000 58 -11.6149 2.00000 59 -11.5584 2.00000 60 -11.3325 2.00000 61 -11.3036 2.00000 62 -11.2103 2.00000 63 -11.0050 2.00000 64 -10.8156 2.00000 65 -10.8067 2.00000 66 -10.7252 2.00000 67 -10.6785 2.00000 68 -10.6721 2.00000 69 -10.5804 2.00000 70 -10.4520 2.00000 71 -10.3985 2.00000 72 -10.2111 2.00000 73 -10.1619 2.00000 74 -10.0469 2.00000 75 -10.0304 2.00000 76 -10.0135 2.00000 77 -9.9579 2.00000 78 -9.7716 2.00000 79 -9.7430 2.00000 80 -9.7377 2.00000 81 -9.7323 2.00000 82 -9.6052 2.00000 83 -9.5886 2.00000 84 -9.4718 2.00000 85 -9.1701 2.00000 86 -8.8685 2.00000 87 -8.7092 2.00000 88 -8.6849 2.00000 89 -8.4999 2.00000 90 -8.4818 2.00000 91 -8.4742 2.00000 92 -8.3526 2.00000 93 -8.3398 2.00000 94 -8.3117 2.00000 95 -8.1945 2.00000 96 -8.1404 2.00000 97 -8.0853 2.00000 98 -8.0604 2.00000 99 -7.9577 2.00000 100 -7.9571 2.00000 101 -7.8964 2.00000 102 -7.8910 2.00000 103 -7.8732 2.00000 104 -7.8294 2.00000 105 -7.8042 2.00000 106 -7.7908 2.00000 107 -7.7392 2.00000 108 -7.7259 2.00000 109 -7.7086 2.00000 110 -7.5103 2.00000 111 -7.4879 2.00000 112 -7.4514 2.00000 113 -7.4344 2.00000 114 -7.2991 2.00000 115 -7.1205 2.00000 116 -6.9244 2.00000 117 -6.7981 2.00000 118 -6.7737 2.00000 119 -6.7532 2.00000 120 -6.6987 2.00000 121 -6.6983 2.00000 122 -6.6639 2.00000 123 -6.4719 2.00000 124 -6.4666 2.00000 125 -6.3240 2.00000 126 -6.3152 2.00000 127 -6.2190 2.00000 128 -6.2134 2.00000 129 -6.1633 2.00000 130 -6.0346 2.00000 131 -6.0207 2.00000 132 -5.9626 2.00000 133 -5.3667 2.00000 134 -5.2976 2.00000 135 -5.2865 2.00000 136 -5.1880 2.00000 137 -5.0068 2.00000 138 -4.9415 2.00000 139 -4.8292 2.00000 140 -4.7508 2.00000 141 -4.4904 2.00000 142 -4.4720 2.00000 143 -4.4090 2.00000 144 -4.2653 2.00000 145 -4.2520 2.00000 146 -4.1353 2.00000 147 -3.9210 2.00000 148 -3.8936 2.00000 149 -3.7969 2.00000 150 -3.7846 2.00000 151 -3.6873 2.00000 152 -3.6650 2.00000 153 -3.5608 2.00000 154 -3.4181 2.00000 155 -2.4468 2.00000 156 -2.3859 2.00000 157 -2.2437 2.00000 158 -2.1395 2.00000 159 -1.9411 2.00000 160 -1.9144 2.00000 161 -1.5192 0.00000 162 -0.3149 0.00000 163 -0.0038 0.00000 164 0.3529 0.00000 165 1.0479 0.00000 166 1.2525 0.00000 167 1.4936 0.00000 168 1.8511 0.00000 169 1.9541 0.00000 170 1.9798 0.00000 171 1.9966 0.00000 172 2.2233 0.00000 173 2.4606 0.00000 174 2.5239 0.00000 175 2.7033 0.00000 176 2.7673 0.00000 177 2.8526 0.00000 178 2.9691 0.00000 179 2.9863 0.00000 180 3.0157 0.00000 181 3.0187 0.00000 182 3.1814 0.00000 183 3.1858 0.00000 184 3.2765 0.00000 185 3.3528 0.00000 186 3.5015 0.00000 187 3.5769 0.00000 188 3.7633 0.00000 189 3.7641 0.00000 190 3.7725 0.00000 191 3.8160 0.00000 192 3.9499 0.00000 193 4.1294 0.00000 194 4.1378 0.00000 195 4.1558 0.00000 196 4.2227 0.00000 197 4.3068 0.00000 198 4.4742 0.00000 199 4.5271 0.00000 200 4.6306 0.00000 201 4.7171 0.00000 202 4.9338 0.00000 203 4.9673 0.00000 204 5.0348 0.00000 205 5.1789 0.00000 206 5.2356 0.00000 207 5.2844 0.00000 208 5.2961 0.00000 209 5.3465 0.00000 210 5.3473 0.00000 211 5.4767 0.00000 212 5.4966 0.00000 213 5.5674 0.00000 214 5.5928 0.00000 215 5.6498 0.00000 216 5.6704 0.00000 217 5.7222 0.00000 218 5.7858 0.00000 219 5.8218 0.00000 220 5.8900 0.00000 221 5.8936 0.00000 222 5.9590 0.00000 223 5.9813 0.00000 224 6.0588 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5041 2.00000 2 -28.4951 2.00000 3 -26.3585 2.00000 4 -26.3540 2.00000 5 -25.6942 2.00000 6 -25.6492 2.00000 7 -25.4893 2.00000 8 -25.4508 2.00000 9 -25.3574 2.00000 10 -25.2448 2.00000 11 -25.0447 2.00000 12 -25.0232 2.00000 13 -24.6631 2.00000 14 -24.6503 2.00000 15 -24.4170 2.00000 16 -24.4133 2.00000 17 -24.4035 2.00000 18 -24.4020 2.00000 19 -24.1974 2.00000 20 -24.1645 2.00000 21 -24.1067 2.00000 22 -24.0281 2.00000 23 -23.2950 2.00000 24 -23.2830 2.00000 25 -23.1169 2.00000 26 -23.1161 2.00000 27 -22.1389 2.00000 28 -22.1378 2.00000 29 -21.8491 2.00000 30 -21.8486 2.00000 31 -21.5718 2.00000 32 -21.5306 2.00000 33 -21.2616 2.00000 34 -21.2081 2.00000 35 -20.3471 2.00000 36 -20.3150 2.00000 37 -20.2788 2.00000 38 -20.2668 2.00000 39 -20.0546 2.00000 40 -20.0146 2.00000 41 -14.8018 2.00000 42 -14.6258 2.00000 43 -14.2191 2.00000 44 -14.2072 2.00000 45 -13.8497 2.00000 46 -13.7714 2.00000 47 -13.3086 2.00000 48 -13.2586 2.00000 49 -13.0742 2.00000 50 -13.0079 2.00000 51 -12.7691 2.00000 52 -12.7382 2.00000 53 -12.5620 2.00000 54 -12.4960 2.00000 55 -11.9680 2.00000 56 -11.9126 2.00000 57 -11.5812 2.00000 58 -11.5074 2.00000 59 -11.4669 2.00000 60 -11.2752 2.00000 61 -11.2481 2.00000 62 -11.2094 2.00000 63 -10.9608 2.00000 64 -10.8423 2.00000 65 -10.8102 2.00000 66 -10.7598 2.00000 67 -10.7072 2.00000 68 -10.6302 2.00000 69 -10.5695 2.00000 70 -10.4753 2.00000 71 -10.2777 2.00000 72 -10.2042 2.00000 73 -10.1051 2.00000 74 -10.0627 2.00000 75 -10.0286 2.00000 76 -9.9794 2.00000 77 -9.9595 2.00000 78 -9.9481 2.00000 79 -9.7654 2.00000 80 -9.7507 2.00000 81 -9.6778 2.00000 82 -9.5713 2.00000 83 -9.5525 2.00000 84 -9.4517 2.00000 85 -9.1141 2.00000 86 -8.8721 2.00000 87 -8.7973 2.00000 88 -8.7008 2.00000 89 -8.5639 2.00000 90 -8.5398 2.00000 91 -8.3915 2.00000 92 -8.3623 2.00000 93 -8.3048 2.00000 94 -8.2708 2.00000 95 -8.1893 2.00000 96 -8.1114 2.00000 97 -8.0831 2.00000 98 -8.0651 2.00000 99 -8.0429 2.00000 100 -8.0223 2.00000 101 -8.0000 2.00000 102 -7.9631 2.00000 103 -7.9189 2.00000 104 -7.8175 2.00000 105 -7.7965 2.00000 106 -7.7437 2.00000 107 -7.7224 2.00000 108 -7.6952 2.00000 109 -7.6443 2.00000 110 -7.5158 2.00000 111 -7.4793 2.00000 112 -7.4688 2.00000 113 -7.4298 2.00000 114 -7.4215 2.00000 115 -7.0608 2.00000 116 -7.0193 2.00000 117 -6.8228 2.00000 118 -6.8090 2.00000 119 -6.7195 2.00000 120 -6.6996 2.00000 121 -6.6668 2.00000 122 -6.6162 2.00000 123 -6.4048 2.00000 124 -6.3876 2.00000 125 -6.3320 2.00000 126 -6.3198 2.00000 127 -6.2781 2.00000 128 -6.1883 2.00000 129 -6.1642 2.00000 130 -6.1515 2.00000 131 -6.0775 2.00000 132 -6.0554 2.00000 133 -5.3629 2.00000 134 -5.3274 2.00000 135 -5.2865 2.00000 136 -5.2007 2.00000 137 -4.9828 2.00000 138 -4.9445 2.00000 139 -4.8131 2.00000 140 -4.7802 2.00000 141 -4.4880 2.00000 142 -4.4828 2.00000 143 -4.3517 2.00000 144 -4.2951 2.00000 145 -4.2576 2.00000 146 -4.2122 2.00000 147 -3.9331 2.00000 148 -3.9270 2.00000 149 -3.7709 2.00000 150 -3.7592 2.00000 151 -3.6868 2.00000 152 -3.6857 2.00000 153 -3.5141 2.00000 154 -3.4434 2.00000 155 -2.4174 2.00000 156 -2.3886 2.00000 157 -2.2139 2.00000 158 -2.1624 2.00000 159 -1.9419 2.00000 160 -1.9293 2.00000 161 -1.1724 0.00000 162 -0.4600 0.00000 163 0.3405 0.00000 164 0.4115 0.00000 165 0.7676 0.00000 166 1.1485 0.00000 167 1.5301 0.00000 168 1.6063 0.00000 169 1.7831 0.00000 170 1.8642 0.00000 171 2.1895 0.00000 172 2.3548 0.00000 173 2.4630 0.00000 174 2.4927 0.00000 175 2.6046 0.00000 176 2.7323 0.00000 177 2.7744 0.00000 178 2.9282 0.00000 179 3.0720 0.00000 180 3.0999 0.00000 181 3.1568 0.00000 182 3.1664 0.00000 183 3.2982 0.00000 184 3.3798 0.00000 185 3.3910 0.00000 186 3.4954 0.00000 187 3.5357 0.00000 188 3.7185 0.00000 189 3.7721 0.00000 190 3.8455 0.00000 191 3.9034 0.00000 192 4.0553 0.00000 193 4.1808 0.00000 194 4.2269 0.00000 195 4.2810 0.00000 196 4.3761 0.00000 197 4.4846 0.00000 198 4.5242 0.00000 199 4.6229 0.00000 200 4.6522 0.00000 201 4.8134 0.00000 202 4.8192 0.00000 203 4.8915 0.00000 204 4.9817 0.00000 205 5.0045 0.00000 206 5.1225 0.00000 207 5.1585 0.00000 208 5.2101 0.00000 209 5.3032 0.00000 210 5.4159 0.00000 211 5.4238 0.00000 212 5.5270 0.00000 213 5.5295 0.00000 214 5.5496 0.00000 215 5.6526 0.00000 216 5.6610 0.00000 217 5.7519 0.00000 218 5.7874 0.00000 219 5.8138 0.00000 220 5.8476 0.00000 221 5.9129 0.00000 222 5.9387 0.00000 223 6.0132 0.00000 224 6.0281 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5018 2.00000 2 -28.5018 2.00000 3 -26.3566 2.00000 4 -26.3566 2.00000 5 -25.6606 2.00000 6 -25.6606 2.00000 7 -25.5284 2.00000 8 -25.5284 2.00000 9 -25.2082 2.00000 10 -25.2082 2.00000 11 -25.0650 2.00000 12 -25.0650 2.00000 13 -24.6005 2.00000 14 -24.6005 2.00000 15 -24.4090 2.00000 16 -24.4090 2.00000 17 -24.3630 2.00000 18 -24.3630 2.00000 19 -24.3025 2.00000 20 -24.3025 2.00000 21 -24.0720 2.00000 22 -24.0720 2.00000 23 -23.2883 2.00000 24 -23.2883 2.00000 25 -23.1165 2.00000 26 -23.1165 2.00000 27 -22.1419 2.00000 28 -22.1419 2.00000 29 -21.8175 2.00000 30 -21.8175 2.00000 31 -21.5738 2.00000 32 -21.5738 2.00000 33 -21.2460 2.00000 34 -21.2460 2.00000 35 -20.3343 2.00000 36 -20.3343 2.00000 37 -20.2559 2.00000 38 -20.2559 2.00000 39 -20.0417 2.00000 40 -20.0417 2.00000 41 -14.6797 2.00000 42 -14.6797 2.00000 43 -14.2135 2.00000 44 -14.2135 2.00000 45 -13.6098 2.00000 46 -13.6098 2.00000 47 -13.4174 2.00000 48 -13.4174 2.00000 49 -12.8992 2.00000 50 -12.8992 2.00000 51 -12.8122 2.00000 52 -12.8122 2.00000 53 -12.6123 2.00000 54 -12.6123 2.00000 55 -11.8989 2.00000 56 -11.8989 2.00000 57 -11.6237 2.00000 58 -11.6237 2.00000 59 -11.4694 2.00000 60 -11.4694 2.00000 61 -11.2827 2.00000 62 -11.2827 2.00000 63 -10.8908 2.00000 64 -10.8908 2.00000 65 -10.7603 2.00000 66 -10.7603 2.00000 67 -10.7348 2.00000 68 -10.7348 2.00000 69 -10.5701 2.00000 70 -10.5701 2.00000 71 -10.2700 2.00000 72 -10.2700 2.00000 73 -10.0822 2.00000 74 -10.0822 2.00000 75 -10.0093 2.00000 76 -10.0093 2.00000 77 -9.8265 2.00000 78 -9.8265 2.00000 79 -9.7161 2.00000 80 -9.7161 2.00000 81 -9.6939 2.00000 82 -9.6939 2.00000 83 -9.5694 2.00000 84 -9.5694 2.00000 85 -8.9845 2.00000 86 -8.9845 2.00000 87 -8.6918 2.00000 88 -8.6918 2.00000 89 -8.5062 2.00000 90 -8.5062 2.00000 91 -8.4375 2.00000 92 -8.4375 2.00000 93 -8.3212 2.00000 94 -8.3212 2.00000 95 -8.1381 2.00000 96 -8.1381 2.00000 97 -8.0692 2.00000 98 -8.0692 2.00000 99 -8.0080 2.00000 100 -8.0080 2.00000 101 -7.9326 2.00000 102 -7.9326 2.00000 103 -7.8360 2.00000 104 -7.8360 2.00000 105 -7.7451 2.00000 106 -7.7451 2.00000 107 -7.7164 2.00000 108 -7.7164 2.00000 109 -7.5504 2.00000 110 -7.5504 2.00000 111 -7.4669 2.00000 112 -7.4669 2.00000 113 -7.4226 2.00000 114 -7.4226 2.00000 115 -7.0697 2.00000 116 -7.0697 2.00000 117 -6.8649 2.00000 118 -6.8649 2.00000 119 -6.6950 2.00000 120 -6.6950 2.00000 121 -6.6683 2.00000 122 -6.6683 2.00000 123 -6.4269 2.00000 124 -6.4269 2.00000 125 -6.2922 2.00000 126 -6.2922 2.00000 127 -6.1920 2.00000 128 -6.1920 2.00000 129 -6.1400 2.00000 130 -6.1400 2.00000 131 -5.9983 2.00000 132 -5.9983 2.00000 133 -5.3031 2.00000 134 -5.3031 2.00000 135 -5.2334 2.00000 136 -5.2334 2.00000 137 -4.9901 2.00000 138 -4.9901 2.00000 139 -4.7841 2.00000 140 -4.7841 2.00000 141 -4.4693 2.00000 142 -4.4693 2.00000 143 -4.3124 2.00000 144 -4.3124 2.00000 145 -4.2420 2.00000 146 -4.2420 2.00000 147 -3.9239 2.00000 148 -3.9239 2.00000 149 -3.7609 2.00000 150 -3.7609 2.00000 151 -3.7040 2.00000 152 -3.7040 2.00000 153 -3.4822 2.00000 154 -3.4822 2.00000 155 -2.4078 2.00000 156 -2.4078 2.00000 157 -2.1911 2.00000 158 -2.1911 2.00000 159 -1.9338 2.00000 160 -1.9338 2.00000 161 -1.1000 0.00000 162 -1.1000 0.00000 163 0.4102 0.00000 164 0.4102 0.00000 165 1.2308 0.00000 166 1.2308 0.00000 167 1.5808 0.00000 168 1.5808 0.00000 169 1.8858 0.00000 170 1.8858 0.00000 171 2.1531 0.00000 172 2.1531 0.00000 173 2.4680 0.00000 174 2.4680 0.00000 175 2.6559 0.00000 176 2.6559 0.00000 177 2.9068 0.00000 178 2.9068 0.00000 179 3.0337 0.00000 180 3.0337 0.00000 181 3.1199 0.00000 182 3.1199 0.00000 183 3.2486 0.00000 184 3.2486 0.00000 185 3.4015 0.00000 186 3.4015 0.00000 187 3.6009 0.00000 188 3.6009 0.00000 189 3.7601 0.00000 190 3.7601 0.00000 191 3.9536 0.00000 192 3.9536 0.00000 193 4.2884 0.00000 194 4.2884 0.00000 195 4.4188 0.00000 196 4.4188 0.00000 197 4.5030 0.00000 198 4.5030 0.00000 199 4.6100 0.00000 200 4.6100 0.00000 201 4.7655 0.00000 202 4.7655 0.00000 203 4.9597 0.00000 204 4.9597 0.00000 205 5.0042 0.00000 206 5.0042 0.00000 207 5.1888 0.00000 208 5.1888 0.00000 209 5.2034 0.00000 210 5.2034 0.00000 211 5.4315 0.00000 212 5.4315 0.00000 213 5.5465 0.00000 214 5.5465 0.00000 215 5.6209 0.00000 216 5.6209 0.00000 217 5.6931 0.00000 218 5.6931 0.00000 219 5.8255 0.00000 220 5.8255 0.00000 221 5.9181 0.00000 222 5.9181 0.00000 223 5.9542 0.00000 224 5.9542 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4998 2.00000 2 -28.4994 2.00000 3 -26.3574 2.00000 4 -26.3550 2.00000 5 -25.6564 2.00000 6 -25.6398 2.00000 7 -25.5535 2.00000 8 -25.5424 2.00000 9 -25.2072 2.00000 10 -25.1854 2.00000 11 -25.0872 2.00000 12 -25.0764 2.00000 13 -24.6667 2.00000 14 -24.6648 2.00000 15 -24.4142 2.00000 16 -24.4087 2.00000 17 -24.4073 2.00000 18 -24.4010 2.00000 19 -24.1839 2.00000 20 -24.1829 2.00000 21 -24.0624 2.00000 22 -24.0592 2.00000 23 -23.2959 2.00000 24 -23.2815 2.00000 25 -23.1182 2.00000 26 -23.1156 2.00000 27 -22.1403 2.00000 28 -22.1366 2.00000 29 -21.8579 2.00000 30 -21.8450 2.00000 31 -21.5597 2.00000 32 -21.5294 2.00000 33 -21.2668 2.00000 34 -21.2108 2.00000 35 -20.3479 2.00000 36 -20.3173 2.00000 37 -20.2722 2.00000 38 -20.2706 2.00000 39 -20.0601 2.00000 40 -20.0087 2.00000 41 -14.7561 2.00000 42 -14.7070 2.00000 43 -14.2226 2.00000 44 -14.2046 2.00000 45 -13.7197 2.00000 46 -13.7110 2.00000 47 -13.4050 2.00000 48 -13.3379 2.00000 49 -13.0743 2.00000 50 -13.0319 2.00000 51 -12.7998 2.00000 52 -12.7270 2.00000 53 -12.5429 2.00000 54 -12.5336 2.00000 55 -11.8464 2.00000 56 -11.7599 2.00000 57 -11.6666 2.00000 58 -11.6373 2.00000 59 -11.4282 2.00000 60 -11.3149 2.00000 61 -11.2855 2.00000 62 -11.1243 2.00000 63 -10.9605 2.00000 64 -10.8680 2.00000 65 -10.7965 2.00000 66 -10.7830 2.00000 67 -10.7252 2.00000 68 -10.6475 2.00000 69 -10.5951 2.00000 70 -10.4454 2.00000 71 -10.2236 2.00000 72 -10.2128 2.00000 73 -10.0755 2.00000 74 -10.0703 2.00000 75 -10.0187 2.00000 76 -9.9751 2.00000 77 -9.9595 2.00000 78 -9.9263 2.00000 79 -9.7266 2.00000 80 -9.6786 2.00000 81 -9.6703 2.00000 82 -9.6662 2.00000 83 -9.5475 2.00000 84 -9.5296 2.00000 85 -9.0642 2.00000 86 -9.0072 2.00000 87 -8.7431 2.00000 88 -8.7287 2.00000 89 -8.6069 2.00000 90 -8.5502 2.00000 91 -8.3908 2.00000 92 -8.3733 2.00000 93 -8.2822 2.00000 94 -8.2658 2.00000 95 -8.1540 2.00000 96 -8.1519 2.00000 97 -8.0965 2.00000 98 -8.0824 2.00000 99 -8.0304 2.00000 100 -8.0250 2.00000 101 -7.9711 2.00000 102 -7.9572 2.00000 103 -7.8742 2.00000 104 -7.8357 2.00000 105 -7.7623 2.00000 106 -7.7414 2.00000 107 -7.6573 2.00000 108 -7.6482 2.00000 109 -7.5672 2.00000 110 -7.5434 2.00000 111 -7.5343 2.00000 112 -7.4486 2.00000 113 -7.4303 2.00000 114 -7.3778 2.00000 115 -7.1572 2.00000 116 -7.0247 2.00000 117 -6.9608 2.00000 118 -6.7488 2.00000 119 -6.7201 2.00000 120 -6.7090 2.00000 121 -6.6564 2.00000 122 -6.6397 2.00000 123 -6.4521 2.00000 124 -6.3675 2.00000 125 -6.3387 2.00000 126 -6.2689 2.00000 127 -6.2511 2.00000 128 -6.2082 2.00000 129 -6.1658 2.00000 130 -6.1520 2.00000 131 -6.0682 2.00000 132 -6.0550 2.00000 133 -5.3880 2.00000 134 -5.3059 2.00000 135 -5.2766 2.00000 136 -5.1758 2.00000 137 -4.9945 2.00000 138 -4.9159 2.00000 139 -4.8202 2.00000 140 -4.8192 2.00000 141 -4.5218 2.00000 142 -4.4081 2.00000 143 -4.3722 2.00000 144 -4.3151 2.00000 145 -4.2366 2.00000 146 -4.2181 2.00000 147 -3.9338 2.00000 148 -3.9194 2.00000 149 -3.8164 2.00000 150 -3.7294 2.00000 151 -3.6967 2.00000 152 -3.6963 2.00000 153 -3.4939 2.00000 154 -3.4422 2.00000 155 -2.4262 2.00000 156 -2.3896 2.00000 157 -2.2224 2.00000 158 -2.1480 2.00000 159 -1.9425 2.00000 160 -1.9244 2.00000 161 -0.9101 0.00000 162 -0.7548 0.00000 163 0.2027 0.00000 164 0.3176 0.00000 165 0.9169 0.00000 166 1.0812 0.00000 167 1.5551 0.00000 168 1.6891 0.00000 169 2.0614 0.00000 170 2.0993 0.00000 171 2.1072 0.00000 172 2.2928 0.00000 173 2.4914 0.00000 174 2.5452 0.00000 175 2.6470 0.00000 176 2.6862 0.00000 177 2.8531 0.00000 178 2.9154 0.00000 179 2.9961 0.00000 180 3.1247 0.00000 181 3.1601 0.00000 182 3.1721 0.00000 183 3.2538 0.00000 184 3.2674 0.00000 185 3.3476 0.00000 186 3.4259 0.00000 187 3.6084 0.00000 188 3.6379 0.00000 189 3.7140 0.00000 190 3.7295 0.00000 191 3.8930 0.00000 192 3.9239 0.00000 193 4.1778 0.00000 194 4.1851 0.00000 195 4.3425 0.00000 196 4.3998 0.00000 197 4.4870 0.00000 198 4.4988 0.00000 199 4.6691 0.00000 200 4.6972 0.00000 201 4.8053 0.00000 202 4.8575 0.00000 203 4.8663 0.00000 204 4.9899 0.00000 205 5.0140 0.00000 206 5.0228 0.00000 207 5.0600 0.00000 208 5.2058 0.00000 209 5.2653 0.00000 210 5.3705 0.00000 211 5.4093 0.00000 212 5.5003 0.00000 213 5.5966 0.00000 214 5.6051 0.00000 215 5.6604 0.00000 216 5.6684 0.00000 217 5.6939 0.00000 218 5.7338 0.00000 219 5.7859 0.00000 220 5.8366 0.00000 221 5.8850 0.00000 222 5.8907 0.00000 223 5.9352 0.00000 224 6.0178 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.970 -0.004 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.004 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.002 -0.009 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.008 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289202 Edisp (eV): -5.30998 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78658.46123 79045.47257-85568.62532 -394.96900 386.67675 322.66684 Hartree 83436.22384 83770.30593-77810.70386 -202.12636 191.17668 187.46654 E(xc) -1470.68519 -1470.10872 -1473.80291 -0.92248 1.02033 0.88637 Local ************************159014.18269 561.01843 -539.90830 -483.14712 n-local -842.93623 -835.63477 -856.95442 -3.05834 0.74690 1.02140 augment 207.10169 208.90711 219.94930 2.30923 -2.44954 -1.65411 Kinetic 6067.79264 6080.57111 6265.59689 38.23527 -36.86523 -28.40521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69907 -6.43960 -5.83854 0.07493 -0.13218 -0.00489 ------------------------------------------------------------------------------------- Total 3.33495 1.13097 -3.45752 0.56168 0.26541 -1.17017 in kB 2.87873 0.97626 -2.98454 0.48484 0.22910 -1.01009 external pressure = 0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.329E+01 0.160E+01 0.145E+03 -.273E+01 -.107E+01 -.147E+03 -.549E+00 -.569E+00 0.148E+01 0.451E-03 0.271E-03 -.796E-03 0.329E+01 0.160E+01 0.145E+03 -.273E+01 -.107E+01 -.147E+03 -.549E+00 -.569E+00 0.148E+01 0.451E-03 0.271E-03 -.796E-03 -.605E-01 0.552E+00 -.279E+03 -.186E+00 -.117E+01 0.278E+03 0.243E+00 0.607E+00 0.109E+01 0.338E-03 -.981E-04 -.305E-03 -.605E-01 0.552E+00 -.279E+03 -.186E+00 -.117E+01 0.278E+03 0.243E+00 0.607E+00 0.109E+01 0.338E-03 -.981E-04 -.305E-03 -.104E+02 -.703E+01 -.288E+03 0.902E+01 0.852E+01 0.283E+03 0.141E+01 -.149E+01 0.593E+01 0.439E-03 0.542E-03 -.441E-03 0.538E+01 0.324E+01 0.992E+03 -.658E+01 -.604E+01 -.998E+03 0.120E+01 0.283E+01 0.615E+01 -.413E-02 -.265E-03 -.452E-03 -.104E+02 -.703E+01 -.288E+03 0.902E+01 0.852E+01 0.283E+03 0.141E+01 -.149E+01 0.593E+01 0.439E-03 0.542E-03 -.441E-03 0.538E+01 0.324E+01 0.992E+03 -.658E+01 -.604E+01 -.998E+03 0.120E+01 0.283E+01 0.615E+01 -.413E-02 -.265E-03 -.452E-03 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.109E-02 0.838E-02 -.577E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.186E+02 -.201E-01 0.215E-02 -.299E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.109E-02 0.838E-02 -.577E-02 0.213E+03 -.142E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.186E+02 -.201E-01 0.215E-02 -.299E-02 -.153E+02 -.894E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.185E+01 -.109E+02 -.304E+02 0.810E-02 0.759E-02 -.453E-02 -.155E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.128E+04 -.319E+01 0.422E+02 0.329E+02 -.419E-02 0.535E-03 0.561E-02 -.153E+02 -.894E+02 -.857E+03 0.172E+02 0.100E+03 0.888E+03 -.185E+01 -.109E+02 -.304E+02 0.810E-02 0.759E-02 -.453E-02 -.155E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.128E+04 -.319E+01 0.422E+02 0.329E+02 -.419E-02 0.535E-03 0.561E-02 0.753E+01 -.202E+03 0.360E+02 -.100E+02 0.243E+03 -.669E+02 0.250E+01 -.408E+02 0.309E+02 -.136E-02 0.296E-02 -.468E-02 0.601E+02 0.980E+02 0.480E+03 -.648E+02 -.111E+03 -.450E+03 0.476E+01 0.131E+02 -.293E+02 -.777E-02 -.561E-02 0.298E-02 0.753E+01 -.202E+03 0.360E+02 -.100E+02 0.243E+03 -.669E+02 0.250E+01 -.408E+02 0.309E+02 -.136E-02 0.296E-02 -.468E-02 0.601E+02 0.980E+02 0.480E+03 -.648E+02 -.111E+03 -.450E+03 0.476E+01 0.131E+02 -.293E+02 -.777E-02 -.561E-02 0.298E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.786E+01 0.365E-02 0.199E-02 0.907E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.712E+01 0.116E-02 0.481E-02 0.383E-03 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.786E+01 0.365E-02 0.199E-02 0.907E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.712E+01 0.116E-02 0.481E-02 0.383E-03 -.473E+01 -.159E+02 0.194E+03 -.110E+02 0.971E+01 -.228E+03 0.157E+02 0.622E+01 0.345E+02 -.820E-02 0.243E-02 -.183E-02 0.160E+02 0.292E+02 0.594E+03 -.686E+01 -.404E+02 -.567E+03 -.914E+01 0.112E+02 -.267E+02 -.447E-02 -.747E-02 -.135E-01 -.473E+01 -.159E+02 0.194E+03 -.110E+02 0.971E+01 -.228E+03 0.157E+02 0.622E+01 0.345E+02 -.820E-02 0.243E-02 -.183E-02 0.160E+02 0.292E+02 0.594E+03 -.686E+01 -.404E+02 -.567E+03 -.914E+01 0.112E+02 -.267E+02 -.447E-02 -.747E-02 -.135E-01 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.497E+02 -.753E+02 -.360E+02 0.929E+01 -.190E+02 -.814E-03 0.149E-01 0.183E-02 0.442E+02 -.551E+02 0.730E+03 -.667E+02 0.620E+02 -.718E+03 0.225E+02 -.689E+01 -.120E+02 -.131E-01 0.528E-03 -.610E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.497E+02 -.753E+02 -.360E+02 0.929E+01 -.190E+02 -.814E-03 0.149E-01 0.183E-02 0.442E+02 -.551E+02 0.730E+03 -.667E+02 0.620E+02 -.718E+03 0.225E+02 -.689E+01 -.120E+02 -.131E-01 0.528E-03 -.610E-02 0.551E+02 -.287E+02 0.169E+03 -.753E+02 0.374E+02 -.138E+03 0.202E+02 -.873E+01 -.315E+02 -.412E-02 0.626E-02 0.292E-02 -.579E+02 -.899E+01 0.522E+03 0.444E+02 -.397E+01 -.495E+03 0.135E+02 0.130E+02 -.267E+02 -.685E-03 -.479E-02 -.635E-02 0.551E+02 -.287E+02 0.169E+03 -.753E+02 0.374E+02 -.138E+03 0.202E+02 -.873E+01 -.315E+02 -.412E-02 0.626E-02 0.292E-02 -.579E+02 -.899E+01 0.522E+03 0.444E+02 -.397E+01 -.495E+03 0.135E+02 0.130E+02 -.267E+02 -.685E-03 -.479E-02 -.635E-02 0.399E+01 -.779E+01 -.754E+03 -.216E+02 0.941E+01 0.783E+03 0.176E+02 -.157E+01 -.282E+02 0.808E-02 -.200E-01 -.116E-02 0.314E+02 0.782E+01 -.108E+04 -.524E+02 0.848E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.368E-02 0.583E-02 0.646E-02 0.399E+01 -.779E+01 -.754E+03 -.216E+02 0.941E+01 0.783E+03 0.176E+02 -.157E+01 -.282E+02 0.808E-02 -.200E-01 -.116E-02 0.314E+02 0.782E+01 -.108E+04 -.524E+02 0.848E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.368E-02 0.583E-02 0.646E-02 0.215E+01 0.127E+01 -.787E+03 0.143E+02 0.125E+01 0.814E+03 -.165E+02 -.251E+01 -.268E+02 0.409E-02 0.664E-03 -.687E-02 -.329E+02 0.971E+01 -.108E+04 0.549E+02 0.768E+01 0.110E+04 -.221E+02 -.174E+02 -.269E+02 0.842E-02 -.431E-02 0.256E-02 0.215E+01 0.127E+01 -.787E+03 0.143E+02 0.125E+01 0.814E+03 -.165E+02 -.251E+01 -.268E+02 0.409E-02 0.664E-03 -.687E-02 -.329E+02 0.971E+01 -.108E+04 0.549E+02 0.768E+01 0.110E+04 -.221E+02 -.174E+02 -.269E+02 0.842E-02 -.431E-02 0.256E-02 -.296E+02 -.337E+02 -.110E+04 0.545E+02 0.394E+02 0.106E+04 -.249E+02 -.565E+01 0.336E+02 0.645E-02 -.620E-02 0.154E-02 0.602E+01 -.927E+01 -.396E+03 -.484E+01 0.244E+02 0.421E+03 -.118E+01 -.151E+02 -.248E+02 -.976E-03 -.106E-01 0.233E-02 -.296E+02 -.337E+02 -.110E+04 0.545E+02 0.394E+02 0.106E+04 -.249E+02 -.565E+01 0.336E+02 0.645E-02 -.620E-02 0.154E-02 0.602E+01 -.927E+01 -.396E+03 -.484E+01 0.244E+02 0.421E+03 -.118E+01 -.151E+02 -.248E+02 -.976E-03 -.106E-01 0.233E-02 0.891E+01 -.535E+02 -.244E+02 -.105E+02 0.600E+02 0.294E+02 0.164E+01 -.642E+01 -.506E+01 -.433E-03 -.130E-03 -.554E-03 0.127E+01 0.122E+02 0.174E+03 0.489E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.456E+01 -.562E-03 -.409E-03 -.643E-03 0.891E+01 -.535E+02 -.244E+02 -.105E+02 0.600E+02 0.294E+02 0.164E+01 -.642E+01 -.506E+01 -.433E-03 -.130E-03 -.554E-03 0.127E+01 0.122E+02 0.174E+03 0.489E+00 -.151E+02 -.178E+03 -.175E+01 0.292E+01 0.456E+01 -.562E-03 -.409E-03 -.643E-03 -.499E+02 0.315E+02 -.387E+01 0.561E+02 -.360E+02 0.710E+01 -.620E+01 0.446E+01 -.320E+01 -.145E-03 -.834E-04 -.774E-04 0.410E+02 -.236E+02 0.135E+03 -.465E+02 0.287E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 -.163E-03 -.597E-03 -.577E-03 -.499E+02 0.315E+02 -.387E+01 0.561E+02 -.360E+02 0.710E+01 -.620E+01 0.446E+01 -.320E+01 -.145E-03 -.834E-04 -.774E-04 0.410E+02 -.236E+02 0.135E+03 -.465E+02 0.287E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 -.163E-03 -.597E-03 -.577E-03 0.567E+02 0.512E+02 0.542E+02 -.628E+02 -.562E+02 -.568E+02 0.613E+01 0.504E+01 0.258E+01 -.683E-03 0.560E-03 -.119E-03 -.345E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.603E+01 -.386E+01 -.253E+00 -.149E-03 0.633E-03 -.293E-03 0.567E+02 0.512E+02 0.542E+02 -.628E+02 -.562E+02 -.568E+02 0.613E+01 0.504E+01 0.258E+01 -.683E-03 0.560E-03 -.119E-03 -.345E+02 -.241E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.603E+01 -.386E+01 -.253E+00 -.149E-03 0.633E-03 -.293E-03 0.248E+02 -.580E+02 0.236E+02 -.277E+02 0.653E+02 -.243E+02 0.288E+01 -.730E+01 0.726E+00 0.253E-03 0.259E-03 -.104E-04 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.477E+01 -.870E-03 0.552E-03 -.662E-04 0.248E+02 -.580E+02 0.236E+02 -.277E+02 0.653E+02 -.243E+02 0.288E+01 -.730E+01 0.726E+00 0.253E-03 0.259E-03 -.104E-04 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.544E+01 0.477E+01 -.870E-03 0.552E-03 -.662E-04 -.674E+02 -.202E+02 0.756E+02 0.746E+02 0.217E+02 -.788E+02 -.713E+01 -.157E+01 0.322E+01 -.151E-03 0.333E-03 -.165E-03 0.129E+01 -.231E+01 0.162E+03 -.469E+01 0.285E+01 -.167E+03 0.341E+01 -.531E+00 0.472E+01 0.534E-03 -.295E-03 -.390E-04 -.674E+02 -.202E+02 0.756E+02 0.746E+02 0.217E+02 -.788E+02 -.713E+01 -.157E+01 0.322E+01 -.151E-03 0.333E-03 -.165E-03 0.129E+01 -.231E+01 0.162E+03 -.469E+01 0.285E+01 -.167E+03 0.341E+01 -.531E+00 0.472E+01 0.534E-03 -.295E-03 -.390E-04 0.300E+02 0.263E+02 0.820E+02 -.321E+02 -.301E+02 -.857E+02 0.217E+01 0.380E+01 0.381E+01 -.461E-03 0.683E-04 -.894E-04 -.597E+02 -.336E+02 0.115E+03 0.665E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.162E+01 0.471E-03 -.950E-04 -.793E-03 0.300E+02 0.263E+02 0.820E+02 -.321E+02 -.301E+02 -.857E+02 0.217E+01 0.380E+01 0.381E+01 -.461E-03 0.683E-04 -.894E-04 -.597E+02 -.336E+02 0.115E+03 0.665E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.162E+01 0.471E-03 -.950E-04 -.793E-03 0.327E+01 -.211E+02 -.398E+02 -.445E+01 0.254E+02 0.341E+02 0.119E+01 -.427E+01 0.570E+01 0.313E-03 -.563E-03 -.773E-03 0.154E+02 0.626E+02 -.149E+03 -.156E+02 -.698E+02 0.146E+03 0.280E+00 0.717E+01 0.246E+01 0.328E-03 0.848E-04 0.593E-04 0.327E+01 -.211E+02 -.398E+02 -.445E+01 0.254E+02 0.341E+02 0.119E+01 -.427E+01 0.570E+01 0.313E-03 -.563E-03 -.773E-03 0.154E+02 0.626E+02 -.149E+03 -.156E+02 -.698E+02 0.146E+03 0.280E+00 0.717E+01 0.246E+01 0.328E-03 0.848E-04 0.593E-04 -.488E+02 0.135E+02 -.104E+03 0.550E+02 -.174E+02 0.102E+03 -.620E+01 0.396E+01 0.140E+01 -.169E-03 -.449E-03 -.187E-03 -.519E+02 -.202E+02 -.149E+03 0.582E+02 0.226E+02 0.146E+03 -.634E+01 -.248E+01 0.313E+01 -.114E-03 0.276E-03 0.379E-03 -.488E+02 0.135E+02 -.104E+03 0.550E+02 -.174E+02 0.102E+03 -.620E+01 0.396E+01 0.140E+01 -.169E-03 -.449E-03 -.187E-03 -.519E+02 -.202E+02 -.149E+03 0.582E+02 0.226E+02 0.146E+03 -.634E+01 -.248E+01 0.313E+01 -.114E-03 0.276E-03 0.379E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.598E+01 0.397E+01 0.160E+01 -.456E-03 -.360E-03 -.784E-03 0.522E+02 -.177E+02 -.146E+03 -.587E+02 0.201E+02 0.143E+03 0.650E+01 -.238E+01 0.319E+01 -.321E-03 0.127E-03 -.553E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.598E+01 0.397E+01 0.160E+01 -.456E-03 -.360E-03 -.784E-03 0.522E+02 -.177E+02 -.146E+03 -.587E+02 0.201E+02 0.143E+03 0.650E+01 -.238E+01 0.319E+01 -.321E-03 0.127E-03 -.553E-03 -.351E+01 -.137E+02 -.491E+02 0.463E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.256E-03 -.734E-04 -.188E-03 -.129E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.709E-01 0.747E+01 0.210E+01 0.707E-03 0.421E-04 0.474E-03 -.351E+01 -.137E+02 -.491E+02 0.463E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.256E-03 -.734E-04 -.188E-03 -.129E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.709E-01 0.747E+01 0.210E+01 0.707E-03 0.421E-04 0.474E-03 0.614E+02 -.527E+02 -.211E+03 -.676E+02 0.579E+02 0.213E+03 0.622E+01 -.525E+01 -.228E+01 0.959E-04 -.379E-03 0.298E-03 0.383E+02 0.108E+02 -.388E+01 -.450E+02 -.124E+02 -.178E+00 0.664E+01 0.161E+01 0.403E+01 -.100E-04 -.532E-03 -.196E-04 0.614E+02 -.527E+02 -.211E+03 -.676E+02 0.579E+02 0.213E+03 0.622E+01 -.525E+01 -.228E+01 0.959E-04 -.379E-03 0.298E-03 0.383E+02 0.108E+02 -.388E+01 -.450E+02 -.124E+02 -.178E+00 0.664E+01 0.161E+01 0.403E+01 -.100E-04 -.532E-03 -.196E-04 -.135E+02 0.530E+02 -.245E+03 0.149E+02 -.587E+02 0.251E+03 -.137E+01 0.574E+01 -.605E+01 0.671E-03 -.209E-03 -.141E-03 -.332E+02 0.217E+02 -.596E+01 0.395E+02 -.244E+02 0.205E+01 -.634E+01 0.265E+01 0.389E+01 -.371E-04 -.479E-03 -.662E-05 -.135E+02 0.530E+02 -.245E+03 0.149E+02 -.587E+02 0.251E+03 -.137E+01 0.574E+01 -.605E+01 0.671E-03 -.209E-03 -.141E-03 -.332E+02 0.217E+02 -.596E+01 0.395E+02 -.244E+02 0.205E+01 -.634E+01 0.265E+01 0.389E+01 -.371E-04 -.479E-03 -.662E-05 ----------------------------------------------------------------------------------------------- -.413E+01 0.377E+02 0.152E+03 0.867E-12 -.664E-12 0.126E-11 0.417E+01 -.377E+02 -.152E+03 -.501E-01 -.255E-02 -.663E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23711 -0.11396 15.13258 0.008825 -0.019797 0.001867 3.36812 4.83633 15.13258 0.008825 -0.019797 0.001867 6.95847 9.13507 21.22924 -0.004347 -0.014366 -0.006321 3.35324 4.18477 21.22924 -0.004347 -0.014366 -0.006321 3.26081 8.19798 19.00844 -0.008963 -0.003117 0.004173 3.80237 1.50882 12.62184 -0.004214 0.026876 0.065034 6.86605 3.24769 19.00844 -0.008963 -0.003117 0.004173 0.19714 6.45912 12.62184 -0.004214 0.026876 0.065034 0.89922 2.45745 18.78586 -0.020149 0.012536 0.001322 6.30411 7.39005 12.30389 0.014759 -0.026190 -0.025180 4.50446 7.40774 18.78586 -0.020149 0.012536 0.001322 2.69887 2.43975 12.30389 0.014759 -0.026190 -0.025180 3.34745 8.75206 20.47752 0.006269 -0.005575 -0.010955 3.89199 0.34953 11.76912 -0.002506 0.006429 0.009519 6.95268 3.80177 20.47752 0.006269 -0.005575 -0.010955 0.28676 5.29982 11.76912 -0.002506 0.006429 0.009519 3.12231 9.33916 18.13257 0.014925 0.001959 0.008417 3.56093 0.99214 14.09636 0.008150 -0.001895 -0.054132 6.72755 4.38886 18.13257 0.014925 0.001959 0.008417 -0.04431 5.94244 14.09636 0.008150 -0.001895 -0.054132 2.09746 7.28113 18.96193 -0.011361 -0.024254 -0.001841 5.09975 2.28308 12.69620 0.014063 -0.017325 -0.009716 5.70269 2.33084 18.96193 -0.011361 -0.024254 -0.001841 1.49452 7.23337 12.69620 0.014063 -0.017325 -0.009716 1.11345 0.60069 16.57766 -0.004158 0.015099 -0.004582 5.41876 8.79294 14.20464 -0.005529 0.023008 0.042801 4.71869 5.55098 16.57766 -0.004158 0.015099 -0.004582 1.81353 3.84265 14.20464 -0.005529 0.023008 0.042801 1.84793 5.19243 16.62798 -0.010769 -0.016352 -0.001369 4.88673 4.59245 13.89029 0.009533 0.023491 0.006216 5.45317 0.24213 16.62798 -0.010769 -0.016352 -0.001369 1.28149 9.54274 13.89029 0.009533 0.023491 0.006216 0.51613 7.71491 15.87568 0.006729 -0.021503 -0.026112 6.70631 1.89215 14.62607 0.011301 0.004613 -0.014969 4.12136 2.76462 15.87568 0.006729 -0.021503 -0.026112 3.10107 6.84245 14.62607 0.011301 0.004613 -0.014969 1.28070 0.58012 20.65213 -0.028865 0.008023 -0.012399 1.27099 7.88806 22.00910 -0.003551 -0.007348 -0.014543 4.88593 5.53041 20.65213 -0.028865 0.008023 -0.012399 4.87622 2.93777 22.00910 -0.003551 -0.007348 -0.014543 1.78450 5.50955 20.77958 0.016188 0.000831 0.004357 1.85244 2.90807 21.97876 -0.009301 0.013135 -0.000413 5.38974 0.55925 20.77958 0.016188 0.000831 0.004357 5.45767 7.85837 21.97876 -0.009301 0.013135 -0.000413 3.44904 5.10793 23.16201 0.002275 -0.000345 -0.000322 3.31735 3.36643 19.40506 0.009305 0.011294 0.004342 7.05428 0.15763 23.16201 0.002275 -0.000345 -0.000322 6.92258 8.31673 19.40506 0.009305 0.011294 0.004342 0.93510 1.34082 17.18483 0.004926 -0.008804 -0.006541 5.74442 8.25954 13.36997 0.019742 -0.020040 -0.026932 4.54033 6.29111 17.18483 0.004926 -0.008804 -0.006541 2.13918 3.30924 13.36997 0.019742 -0.020040 -0.026932 1.84184 0.08641 16.97528 0.007894 0.003271 0.003725 4.73008 9.44448 13.91127 -0.011125 0.009942 0.000810 5.44707 5.03671 16.97528 0.007894 0.003271 0.003725 1.12485 4.49419 13.91127 -0.011125 0.009942 0.000810 1.12022 4.61817 16.32401 0.010695 0.000389 -0.000361 5.73735 5.12280 13.91773 -0.007852 -0.011385 0.002315 4.72545 9.56847 16.32401 0.010695 0.000389 -0.000361 2.13211 0.17251 13.91773 -0.007852 -0.011385 0.002315 1.47101 6.10153 16.52644 -0.006318 0.003958 0.005952 4.97745 3.83396 13.24079 0.007966 0.001574 0.000497 5.07624 1.15124 16.52644 -0.006318 0.003958 0.005952 1.37222 8.78425 13.24079 0.007966 0.001574 0.000497 1.39728 7.90366 15.47407 -0.009933 -0.009691 0.016783 6.10080 1.99791 13.78765 -0.001935 0.002855 0.009911 5.00252 2.95336 15.47407 -0.009933 -0.009691 0.016783 2.49556 6.94820 13.78765 -0.001935 0.002855 0.009911 0.15566 7.03152 15.17261 0.020757 0.016707 0.019265 0.32561 2.37650 14.41629 -0.001444 -0.003622 0.007442 3.76090 2.08122 15.17261 0.020757 0.016707 0.019265 3.93084 7.32679 14.41629 -0.001444 -0.003622 0.007442 1.12253 1.17125 19.85344 0.004894 0.002731 0.014542 1.24267 6.95099 21.67445 -0.007120 0.010773 0.001387 4.72777 6.12155 19.85344 0.004894 0.002731 0.014542 4.84790 2.00070 21.67445 -0.007120 0.010773 0.001387 2.10250 0.05248 20.45376 0.017316 0.000505 0.000315 2.11323 8.20789 21.57980 -0.009050 -0.002945 -0.007001 5.70773 5.00277 20.45376 0.017316 0.000505 0.000315 5.71846 3.25759 21.57980 -0.009050 -0.002945 -0.007001 0.97482 4.96852 20.55225 -0.017128 -0.012969 0.005910 1.00706 3.20977 21.55149 -0.000406 0.007326 0.003843 4.58006 0.01823 20.55225 -0.017128 -0.012969 0.005910 4.61230 8.16006 21.55149 -0.000406 0.007326 0.003843 1.95485 6.10897 19.96930 -0.004129 0.004563 -0.004177 1.85757 1.95797 21.69635 0.000823 0.000144 -0.005034 5.56009 1.15868 19.96930 -0.004129 0.004563 -0.004177 5.46280 6.90827 21.69635 0.000823 0.000144 -0.005034 2.72691 5.69390 23.44577 -0.002979 0.011799 -0.006742 2.49625 3.15771 18.90030 -0.014782 0.000343 0.001272 6.33215 0.74361 23.44577 -0.002979 0.011799 -0.006742 6.10148 8.10801 18.90030 -0.014782 0.000343 0.001272 -0.02225 -0.49233 23.87322 -0.013050 0.002647 -0.005049 0.50050 7.98037 18.91498 0.003627 0.000702 0.002676 3.58298 4.45797 23.87322 -0.013050 0.002647 -0.005049 4.10574 3.03007 18.91498 0.003627 0.000702 0.002676 ----------------------------------------------------------------------------------- total drift: -0.010842 -0.001382 -0.003983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7723651343 eV energy without entropy= -504.7723651323 energy(sigma->0) = -504.77236513 d Force = 0.4175009E-03[ 0.357E-03, 0.478E-03] d Energy = 0.4215117E-03-0.401E-05 d Force =-0.2769427E+01[-0.277E+01,-0.277E+01] d Ewald =-0.2769426E+01-0.194E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000422 1 .order -0.000418 -0.000478 -0.000357 (g-gl).g = 0.334E-02 g.g = 0.394E-02 gl.gl = 0.288E-02 g(Force) = 0.394E-02 g(Stress)= 0.000E+00 ortho =-0.323E-03 gamma = 1.15815 trial = 0.13431 opt step = 0.52702 (harmonic = 0.52702) maximal distance =0.00382416 next E = -504.772882 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3259432E-03 (-0.4812254E-01) number of electron 320.0000003 magnetization augmentation part 24.2936549 magnetization free energy = -0.499462069132E+03 energy without entropy= -0.499462069130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8666403E-03 (-0.9734000E-03) number of electron 320.0000003 magnetization augmentation part 24.2930524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 1.0638 free energy = -0.499462935772E+03 energy without entropy= -0.499462935770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5876833E-04 (-0.2175234E-04) number of electron 320.0000003 magnetization augmentation part 24.2936283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 1.0128 1.8844 free energy = -0.499462877004E+03 energy without entropy= -0.499462877001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6966726E-05 (-0.1413227E-04) number of electron 320.0000003 magnetization augmentation part 24.2937676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.2056 0.9608 0.9608 free energy = -0.499462870037E+03 energy without entropy= -0.499462870034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2706365E-06 (-0.2365546E-05) number of electron 320.0000003 magnetization augmentation part 24.2937676 magnetization free energy = -0.499462870308E+03 energy without entropy= -0.499462870305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6250 2 -41.6250 3 -44.6086 4 -44.6086 5-100.0663 6 -96.0171 7-100.0663 8 -96.0171 9 -79.8356 10 -75.6820 11 -79.8356 12 -75.6820 13 -80.1716 14 -75.2895 15 -80.1716 16 -75.2895 17 -79.3975 18 -76.1568 19 -79.3975 20 -76.1568 21 -79.7434 22 -75.9219 23 -79.7434 24 -75.9219 25 -78.5429 26 -77.0747 27 -78.5429 28 -77.0747 29 -78.3873 30 -76.6478 31 -78.3873 32 -76.6478 33 -77.5253 34 -77.2838 35 -77.5253 36 -77.2838 37 -80.7430 38 -80.7453 39 -80.7430 40 -80.7453 41 -80.6922 42 -80.5393 43 -80.6922 44 -80.5393 45 -81.6598 46 -79.8803 47 -81.6598 48 -79.8803 49 -42.4741 50 -39.3778 51 -42.4741 52 -39.3778 53 -42.3292 54 -40.4965 55 -42.3292 56 -40.4965 57 -42.2758 58 -39.8262 59 -42.2758 60 -39.8262 61 -41.8183 62 -39.7498 63 -41.8183 64 -39.7498 65 -41.3547 66 -39.7230 67 -41.3547 68 -39.7230 69 -39.9966 70 -41.0056 71 -39.9966 72 -41.0056 73 -43.7568 74 -44.1767 75 -43.7568 76 -44.1767 77 -44.0884 78 -44.1449 79 -44.0884 80 -44.1449 81 -44.0114 82 -44.0729 83 -44.0114 84 -44.0729 85 -43.4304 86 -44.0176 87 -43.4304 88 -44.0176 89 -45.5226 90 -43.2650 91 -45.5226 92 -43.2650 93 -45.4782 94 -43.2267 95 -45.4782 96 -43.2267 E-fermi : -1.7125 XC(G=0): -4.2419 alpha+bet : -3.1374 Fermi energy: -1.7125147611 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5123 2.00000 2 -28.4943 2.00000 3 -26.3622 2.00000 4 -26.3533 2.00000 5 -25.7133 2.00000 6 -25.6198 2.00000 7 -25.5121 2.00000 8 -25.4323 2.00000 9 -25.4029 2.00000 10 -25.1761 2.00000 11 -25.0500 2.00000 12 -25.0050 2.00000 13 -24.6054 2.00000 14 -24.5972 2.00000 15 -24.4243 2.00000 16 -24.4021 2.00000 17 -24.3708 2.00000 18 -24.3516 2.00000 19 -24.3059 2.00000 20 -24.2958 2.00000 21 -24.1374 2.00000 22 -24.0312 2.00000 23 -23.3029 2.00000 24 -23.2790 2.00000 25 -23.1193 2.00000 26 -23.1177 2.00000 27 -22.1499 2.00000 28 -22.1487 2.00000 29 -21.8266 2.00000 30 -21.8191 2.00000 31 -21.6111 2.00000 32 -21.5281 2.00000 33 -21.3016 2.00000 34 -21.1889 2.00000 35 -20.3635 2.00000 36 -20.3024 2.00000 37 -20.2761 2.00000 38 -20.2456 2.00000 39 -20.0854 2.00000 40 -20.0083 2.00000 41 -14.8282 2.00000 42 -14.4329 2.00000 43 -14.2257 2.00000 44 -14.2030 2.00000 45 -13.8421 2.00000 46 -13.7190 2.00000 47 -13.4520 2.00000 48 -13.1225 2.00000 49 -12.9532 2.00000 50 -12.8318 2.00000 51 -12.8225 2.00000 52 -12.7914 2.00000 53 -12.5831 2.00000 54 -12.5561 2.00000 55 -12.0593 2.00000 56 -11.8428 2.00000 57 -11.7552 2.00000 58 -11.6174 2.00000 59 -11.5610 2.00000 60 -11.3332 2.00000 61 -11.3040 2.00000 62 -11.2117 2.00000 63 -11.0057 2.00000 64 -10.8170 2.00000 65 -10.8068 2.00000 66 -10.7267 2.00000 67 -10.6788 2.00000 68 -10.6738 2.00000 69 -10.5828 2.00000 70 -10.4539 2.00000 71 -10.3995 2.00000 72 -10.2124 2.00000 73 -10.1614 2.00000 74 -10.0488 2.00000 75 -10.0332 2.00000 76 -10.0159 2.00000 77 -9.9655 2.00000 78 -9.7667 2.00000 79 -9.7435 2.00000 80 -9.7382 2.00000 81 -9.7296 2.00000 82 -9.6092 2.00000 83 -9.5881 2.00000 84 -9.4762 2.00000 85 -9.1740 2.00000 86 -8.8695 2.00000 87 -8.7100 2.00000 88 -8.6868 2.00000 89 -8.5018 2.00000 90 -8.4843 2.00000 91 -8.4757 2.00000 92 -8.3548 2.00000 93 -8.3408 2.00000 94 -8.3132 2.00000 95 -8.1965 2.00000 96 -8.1415 2.00000 97 -8.0858 2.00000 98 -8.0626 2.00000 99 -7.9584 2.00000 100 -7.9582 2.00000 101 -7.8965 2.00000 102 -7.8912 2.00000 103 -7.8749 2.00000 104 -7.8305 2.00000 105 -7.8054 2.00000 106 -7.7917 2.00000 107 -7.7398 2.00000 108 -7.7279 2.00000 109 -7.7111 2.00000 110 -7.5092 2.00000 111 -7.4900 2.00000 112 -7.4533 2.00000 113 -7.4334 2.00000 114 -7.3018 2.00000 115 -7.1209 2.00000 116 -6.9255 2.00000 117 -6.7987 2.00000 118 -6.7739 2.00000 119 -6.7524 2.00000 120 -6.7008 2.00000 121 -6.6983 2.00000 122 -6.6634 2.00000 123 -6.4728 2.00000 124 -6.4693 2.00000 125 -6.3256 2.00000 126 -6.3166 2.00000 127 -6.2205 2.00000 128 -6.2155 2.00000 129 -6.1650 2.00000 130 -6.0362 2.00000 131 -6.0214 2.00000 132 -5.9630 2.00000 133 -5.3689 2.00000 134 -5.2983 2.00000 135 -5.2896 2.00000 136 -5.1886 2.00000 137 -5.0090 2.00000 138 -4.9443 2.00000 139 -4.8305 2.00000 140 -4.7546 2.00000 141 -4.4931 2.00000 142 -4.4730 2.00000 143 -4.4123 2.00000 144 -4.2683 2.00000 145 -4.2540 2.00000 146 -4.1374 2.00000 147 -3.9203 2.00000 148 -3.8947 2.00000 149 -3.7961 2.00000 150 -3.7853 2.00000 151 -3.6866 2.00000 152 -3.6653 2.00000 153 -3.5615 2.00000 154 -3.4205 2.00000 155 -2.4472 2.00000 156 -2.3862 2.00000 157 -2.2390 2.00000 158 -2.1358 2.00000 159 -1.9363 2.00000 160 -1.9099 2.00000 161 -1.5184 0.00000 162 -0.3141 0.00000 163 -0.0039 0.00000 164 0.3534 0.00000 165 1.0473 0.00000 166 1.2551 0.00000 167 1.4956 0.00000 168 1.8535 0.00000 169 1.9572 0.00000 170 1.9771 0.00000 171 1.9967 0.00000 172 2.2242 0.00000 173 2.4611 0.00000 174 2.5238 0.00000 175 2.7039 0.00000 176 2.7624 0.00000 177 2.8522 0.00000 178 2.9671 0.00000 179 2.9878 0.00000 180 3.0158 0.00000 181 3.0199 0.00000 182 3.1803 0.00000 183 3.1835 0.00000 184 3.2779 0.00000 185 3.3542 0.00000 186 3.5008 0.00000 187 3.5658 0.00000 188 3.7490 0.00000 189 3.7663 0.00000 190 3.7733 0.00000 191 3.8160 0.00000 192 3.9479 0.00000 193 4.1292 0.00000 194 4.1339 0.00000 195 4.1560 0.00000 196 4.2241 0.00000 197 4.3053 0.00000 198 4.4619 0.00000 199 4.5140 0.00000 200 4.6306 0.00000 201 4.7146 0.00000 202 4.9300 0.00000 203 4.9706 0.00000 204 5.0323 0.00000 205 5.1791 0.00000 206 5.2356 0.00000 207 5.2852 0.00000 208 5.2895 0.00000 209 5.3250 0.00000 210 5.3472 0.00000 211 5.4702 0.00000 212 5.4980 0.00000 213 5.5629 0.00000 214 5.5919 0.00000 215 5.6436 0.00000 216 5.6572 0.00000 217 5.7188 0.00000 218 5.7813 0.00000 219 5.8280 0.00000 220 5.8840 0.00000 221 5.8958 0.00000 222 5.9607 0.00000 223 5.9685 0.00000 224 6.0580 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5057 2.00000 2 -28.4966 2.00000 3 -26.3596 2.00000 4 -26.3551 2.00000 5 -25.6947 2.00000 6 -25.6498 2.00000 7 -25.4893 2.00000 8 -25.4510 2.00000 9 -25.3575 2.00000 10 -25.2444 2.00000 11 -25.0434 2.00000 12 -25.0219 2.00000 13 -24.6610 2.00000 14 -24.6482 2.00000 15 -24.4185 2.00000 16 -24.4158 2.00000 17 -24.4069 2.00000 18 -24.4023 2.00000 19 -24.1986 2.00000 20 -24.1642 2.00000 21 -24.1134 2.00000 22 -24.0331 2.00000 23 -23.2980 2.00000 24 -23.2860 2.00000 25 -23.1191 2.00000 26 -23.1183 2.00000 27 -22.1464 2.00000 28 -22.1454 2.00000 29 -21.8547 2.00000 30 -21.8540 2.00000 31 -21.5668 2.00000 32 -21.5248 2.00000 33 -21.2651 2.00000 34 -21.2118 2.00000 35 -20.3456 2.00000 36 -20.3100 2.00000 37 -20.2800 2.00000 38 -20.2696 2.00000 39 -20.0601 2.00000 40 -20.0218 2.00000 41 -14.8035 2.00000 42 -14.6279 2.00000 43 -14.2206 2.00000 44 -14.2087 2.00000 45 -13.8495 2.00000 46 -13.7714 2.00000 47 -13.3074 2.00000 48 -13.2564 2.00000 49 -13.0738 2.00000 50 -13.0085 2.00000 51 -12.7674 2.00000 52 -12.7360 2.00000 53 -12.5590 2.00000 54 -12.4944 2.00000 55 -11.9696 2.00000 56 -11.9153 2.00000 57 -11.5838 2.00000 58 -11.5100 2.00000 59 -11.4691 2.00000 60 -11.2760 2.00000 61 -11.2490 2.00000 62 -11.2105 2.00000 63 -10.9617 2.00000 64 -10.8432 2.00000 65 -10.8102 2.00000 66 -10.7598 2.00000 67 -10.7094 2.00000 68 -10.6327 2.00000 69 -10.5714 2.00000 70 -10.4768 2.00000 71 -10.2784 2.00000 72 -10.2050 2.00000 73 -10.1064 2.00000 74 -10.0636 2.00000 75 -10.0297 2.00000 76 -9.9843 2.00000 77 -9.9596 2.00000 78 -9.9547 2.00000 79 -9.7611 2.00000 80 -9.7467 2.00000 81 -9.6793 2.00000 82 -9.5718 2.00000 83 -9.5566 2.00000 84 -9.4560 2.00000 85 -9.1162 2.00000 86 -8.8728 2.00000 87 -8.7985 2.00000 88 -8.7029 2.00000 89 -8.5663 2.00000 90 -8.5419 2.00000 91 -8.3926 2.00000 92 -8.3638 2.00000 93 -8.3061 2.00000 94 -8.2730 2.00000 95 -8.1914 2.00000 96 -8.1124 2.00000 97 -8.0845 2.00000 98 -8.0665 2.00000 99 -8.0435 2.00000 100 -8.0227 2.00000 101 -8.0008 2.00000 102 -7.9636 2.00000 103 -7.9198 2.00000 104 -7.8182 2.00000 105 -7.7985 2.00000 106 -7.7456 2.00000 107 -7.7237 2.00000 108 -7.6957 2.00000 109 -7.6453 2.00000 110 -7.5177 2.00000 111 -7.4791 2.00000 112 -7.4692 2.00000 113 -7.4314 2.00000 114 -7.4222 2.00000 115 -7.0618 2.00000 116 -7.0205 2.00000 117 -6.8234 2.00000 118 -6.8097 2.00000 119 -6.7194 2.00000 120 -6.6997 2.00000 121 -6.6668 2.00000 122 -6.6169 2.00000 123 -6.4065 2.00000 124 -6.3900 2.00000 125 -6.3336 2.00000 126 -6.3210 2.00000 127 -6.2795 2.00000 128 -6.1904 2.00000 129 -6.1661 2.00000 130 -6.1527 2.00000 131 -6.0782 2.00000 132 -6.0560 2.00000 133 -5.3652 2.00000 134 -5.3302 2.00000 135 -5.2876 2.00000 136 -5.2017 2.00000 137 -4.9849 2.00000 138 -4.9471 2.00000 139 -4.8148 2.00000 140 -4.7830 2.00000 141 -4.4901 2.00000 142 -4.4860 2.00000 143 -4.3543 2.00000 144 -4.2977 2.00000 145 -4.2595 2.00000 146 -4.2141 2.00000 147 -3.9335 2.00000 148 -3.9267 2.00000 149 -3.7709 2.00000 150 -3.7586 2.00000 151 -3.6866 2.00000 152 -3.6859 2.00000 153 -3.5154 2.00000 154 -3.4454 2.00000 155 -2.4178 2.00000 156 -2.3890 2.00000 157 -2.2095 2.00000 158 -2.1585 2.00000 159 -1.9371 2.00000 160 -1.9246 2.00000 161 -1.1717 0.00000 162 -0.4598 0.00000 163 0.3409 0.00000 164 0.4139 0.00000 165 0.7674 0.00000 166 1.1508 0.00000 167 1.5294 0.00000 168 1.6080 0.00000 169 1.7867 0.00000 170 1.8647 0.00000 171 2.1900 0.00000 172 2.3559 0.00000 173 2.4633 0.00000 174 2.4930 0.00000 175 2.6043 0.00000 176 2.7293 0.00000 177 2.7760 0.00000 178 2.9286 0.00000 179 3.0743 0.00000 180 3.0970 0.00000 181 3.1552 0.00000 182 3.1644 0.00000 183 3.2993 0.00000 184 3.3764 0.00000 185 3.3915 0.00000 186 3.4881 0.00000 187 3.5379 0.00000 188 3.7189 0.00000 189 3.7743 0.00000 190 3.8367 0.00000 191 3.9030 0.00000 192 4.0546 0.00000 193 4.1789 0.00000 194 4.2222 0.00000 195 4.2725 0.00000 196 4.3736 0.00000 197 4.4799 0.00000 198 4.5207 0.00000 199 4.6174 0.00000 200 4.6507 0.00000 201 4.8064 0.00000 202 4.8178 0.00000 203 4.8917 0.00000 204 4.9796 0.00000 205 5.0047 0.00000 206 5.1191 0.00000 207 5.1356 0.00000 208 5.2096 0.00000 209 5.2951 0.00000 210 5.4137 0.00000 211 5.4239 0.00000 212 5.5174 0.00000 213 5.5292 0.00000 214 5.5455 0.00000 215 5.6347 0.00000 216 5.6469 0.00000 217 5.7457 0.00000 218 5.7858 0.00000 219 5.8130 0.00000 220 5.8406 0.00000 221 5.9122 0.00000 222 5.9380 0.00000 223 6.0101 0.00000 224 6.0207 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5034 2.00000 2 -28.5034 2.00000 3 -26.3577 2.00000 4 -26.3577 2.00000 5 -25.6611 2.00000 6 -25.6611 2.00000 7 -25.5284 2.00000 8 -25.5284 2.00000 9 -25.2081 2.00000 10 -25.2081 2.00000 11 -25.0636 2.00000 12 -25.0636 2.00000 13 -24.5996 2.00000 14 -24.5996 2.00000 15 -24.4133 2.00000 16 -24.4133 2.00000 17 -24.3607 2.00000 18 -24.3607 2.00000 19 -24.3022 2.00000 20 -24.3022 2.00000 21 -24.0794 2.00000 22 -24.0794 2.00000 23 -23.2914 2.00000 24 -23.2914 2.00000 25 -23.1187 2.00000 26 -23.1187 2.00000 27 -22.1494 2.00000 28 -22.1494 2.00000 29 -21.8242 2.00000 30 -21.8242 2.00000 31 -21.5674 2.00000 32 -21.5674 2.00000 33 -21.2497 2.00000 34 -21.2497 2.00000 35 -20.3291 2.00000 36 -20.3291 2.00000 37 -20.2598 2.00000 38 -20.2598 2.00000 39 -20.0479 2.00000 40 -20.0479 2.00000 41 -14.6823 2.00000 42 -14.6823 2.00000 43 -14.2151 2.00000 44 -14.2151 2.00000 45 -13.6093 2.00000 46 -13.6093 2.00000 47 -13.4176 2.00000 48 -13.4176 2.00000 49 -12.8988 2.00000 50 -12.8988 2.00000 51 -12.8073 2.00000 52 -12.8073 2.00000 53 -12.6105 2.00000 54 -12.6105 2.00000 55 -11.9008 2.00000 56 -11.9008 2.00000 57 -11.6264 2.00000 58 -11.6264 2.00000 59 -11.4712 2.00000 60 -11.4712 2.00000 61 -11.2835 2.00000 62 -11.2835 2.00000 63 -10.8917 2.00000 64 -10.8917 2.00000 65 -10.7622 2.00000 66 -10.7622 2.00000 67 -10.7352 2.00000 68 -10.7352 2.00000 69 -10.5716 2.00000 70 -10.5716 2.00000 71 -10.2714 2.00000 72 -10.2714 2.00000 73 -10.0826 2.00000 74 -10.0826 2.00000 75 -10.0142 2.00000 76 -10.0142 2.00000 77 -9.8269 2.00000 78 -9.8269 2.00000 79 -9.7179 2.00000 80 -9.7179 2.00000 81 -9.6917 2.00000 82 -9.6917 2.00000 83 -9.5716 2.00000 84 -9.5716 2.00000 85 -8.9877 2.00000 86 -8.9877 2.00000 87 -8.6932 2.00000 88 -8.6932 2.00000 89 -8.5088 2.00000 90 -8.5088 2.00000 91 -8.4392 2.00000 92 -8.4392 2.00000 93 -8.3223 2.00000 94 -8.3223 2.00000 95 -8.1398 2.00000 96 -8.1398 2.00000 97 -8.0707 2.00000 98 -8.0707 2.00000 99 -8.0082 2.00000 100 -8.0082 2.00000 101 -7.9332 2.00000 102 -7.9332 2.00000 103 -7.8370 2.00000 104 -7.8370 2.00000 105 -7.7463 2.00000 106 -7.7463 2.00000 107 -7.7185 2.00000 108 -7.7185 2.00000 109 -7.5513 2.00000 110 -7.5513 2.00000 111 -7.4657 2.00000 112 -7.4657 2.00000 113 -7.4244 2.00000 114 -7.4244 2.00000 115 -7.0716 2.00000 116 -7.0716 2.00000 117 -6.8663 2.00000 118 -6.8663 2.00000 119 -6.6948 2.00000 120 -6.6948 2.00000 121 -6.6680 2.00000 122 -6.6680 2.00000 123 -6.4287 2.00000 124 -6.4287 2.00000 125 -6.2937 2.00000 126 -6.2937 2.00000 127 -6.1939 2.00000 128 -6.1939 2.00000 129 -6.1416 2.00000 130 -6.1416 2.00000 131 -5.9987 2.00000 132 -5.9987 2.00000 133 -5.3061 2.00000 134 -5.3061 2.00000 135 -5.2341 2.00000 136 -5.2341 2.00000 137 -4.9925 2.00000 138 -4.9925 2.00000 139 -4.7862 2.00000 140 -4.7862 2.00000 141 -4.4715 2.00000 142 -4.4715 2.00000 143 -4.3158 2.00000 144 -4.3158 2.00000 145 -4.2437 2.00000 146 -4.2437 2.00000 147 -3.9240 2.00000 148 -3.9240 2.00000 149 -3.7600 2.00000 150 -3.7600 2.00000 151 -3.7048 2.00000 152 -3.7048 2.00000 153 -3.4837 2.00000 154 -3.4837 2.00000 155 -2.4081 2.00000 156 -2.4081 2.00000 157 -2.1870 2.00000 158 -2.1870 2.00000 159 -1.9291 2.00000 160 -1.9291 2.00000 161 -1.0992 0.00000 162 -1.0992 0.00000 163 0.4103 0.00000 164 0.4103 0.00000 165 1.2311 0.00000 166 1.2311 0.00000 167 1.5819 0.00000 168 1.5819 0.00000 169 1.8880 0.00000 170 1.8880 0.00000 171 2.1553 0.00000 172 2.1553 0.00000 173 2.4688 0.00000 174 2.4688 0.00000 175 2.6571 0.00000 176 2.6571 0.00000 177 2.9031 0.00000 178 2.9031 0.00000 179 3.0312 0.00000 180 3.0312 0.00000 181 3.1190 0.00000 182 3.1190 0.00000 183 3.2470 0.00000 184 3.2470 0.00000 185 3.4039 0.00000 186 3.4039 0.00000 187 3.5974 0.00000 188 3.5974 0.00000 189 3.7492 0.00000 190 3.7492 0.00000 191 3.9501 0.00000 192 3.9501 0.00000 193 4.2853 0.00000 194 4.2853 0.00000 195 4.4104 0.00000 196 4.4104 0.00000 197 4.4991 0.00000 198 4.4991 0.00000 199 4.6093 0.00000 200 4.6093 0.00000 201 4.7651 0.00000 202 4.7651 0.00000 203 4.9593 0.00000 204 4.9593 0.00000 205 4.9965 0.00000 206 4.9965 0.00000 207 5.1887 0.00000 208 5.1887 0.00000 209 5.2050 0.00000 210 5.2050 0.00000 211 5.4341 0.00000 212 5.4341 0.00000 213 5.5460 0.00000 214 5.5460 0.00000 215 5.6223 0.00000 216 5.6223 0.00000 217 5.6944 0.00000 218 5.6944 0.00000 219 5.8244 0.00000 220 5.8244 0.00000 221 5.9152 0.00000 222 5.9152 0.00000 223 5.9536 0.00000 224 5.9536 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5013 2.00000 2 -28.5009 2.00000 3 -26.3585 2.00000 4 -26.3561 2.00000 5 -25.6570 2.00000 6 -25.6403 2.00000 7 -25.5534 2.00000 8 -25.5425 2.00000 9 -25.2076 2.00000 10 -25.1849 2.00000 11 -25.0864 2.00000 12 -25.0746 2.00000 13 -24.6647 2.00000 14 -24.6628 2.00000 15 -24.4141 2.00000 16 -24.4130 2.00000 17 -24.4111 2.00000 18 -24.4007 2.00000 19 -24.1849 2.00000 20 -24.1837 2.00000 21 -24.0678 2.00000 22 -24.0647 2.00000 23 -23.2990 2.00000 24 -23.2846 2.00000 25 -23.1204 2.00000 26 -23.1178 2.00000 27 -22.1479 2.00000 28 -22.1441 2.00000 29 -21.8628 2.00000 30 -21.8510 2.00000 31 -21.5552 2.00000 32 -21.5229 2.00000 33 -21.2709 2.00000 34 -21.2143 2.00000 35 -20.3471 2.00000 36 -20.3113 2.00000 37 -20.2753 2.00000 38 -20.2715 2.00000 39 -20.0663 2.00000 40 -20.0154 2.00000 41 -14.7569 2.00000 42 -14.7099 2.00000 43 -14.2241 2.00000 44 -14.2061 2.00000 45 -13.7180 2.00000 46 -13.7120 2.00000 47 -13.4036 2.00000 48 -13.3375 2.00000 49 -13.0735 2.00000 50 -13.0314 2.00000 51 -12.7988 2.00000 52 -12.7246 2.00000 53 -12.5412 2.00000 54 -12.5310 2.00000 55 -11.8484 2.00000 56 -11.7615 2.00000 57 -11.6693 2.00000 58 -11.6398 2.00000 59 -11.4295 2.00000 60 -11.3158 2.00000 61 -11.2869 2.00000 62 -11.1260 2.00000 63 -10.9619 2.00000 64 -10.8681 2.00000 65 -10.7963 2.00000 66 -10.7840 2.00000 67 -10.7260 2.00000 68 -10.6508 2.00000 69 -10.5972 2.00000 70 -10.4466 2.00000 71 -10.2252 2.00000 72 -10.2127 2.00000 73 -10.0762 2.00000 74 -10.0702 2.00000 75 -10.0197 2.00000 76 -9.9786 2.00000 77 -9.9668 2.00000 78 -9.9273 2.00000 79 -9.7226 2.00000 80 -9.6797 2.00000 81 -9.6687 2.00000 82 -9.6657 2.00000 83 -9.5502 2.00000 84 -9.5339 2.00000 85 -9.0666 2.00000 86 -9.0100 2.00000 87 -8.7452 2.00000 88 -8.7298 2.00000 89 -8.6088 2.00000 90 -8.5527 2.00000 91 -8.3920 2.00000 92 -8.3751 2.00000 93 -8.2829 2.00000 94 -8.2682 2.00000 95 -8.1558 2.00000 96 -8.1535 2.00000 97 -8.0964 2.00000 98 -8.0832 2.00000 99 -8.0316 2.00000 100 -8.0263 2.00000 101 -7.9719 2.00000 102 -7.9576 2.00000 103 -7.8750 2.00000 104 -7.8380 2.00000 105 -7.7638 2.00000 106 -7.7417 2.00000 107 -7.6579 2.00000 108 -7.6495 2.00000 109 -7.5684 2.00000 110 -7.5425 2.00000 111 -7.5358 2.00000 112 -7.4486 2.00000 113 -7.4305 2.00000 114 -7.3802 2.00000 115 -7.1592 2.00000 116 -7.0258 2.00000 117 -6.9625 2.00000 118 -6.7493 2.00000 119 -6.7202 2.00000 120 -6.7095 2.00000 121 -6.6559 2.00000 122 -6.6400 2.00000 123 -6.4538 2.00000 124 -6.3684 2.00000 125 -6.3402 2.00000 126 -6.2708 2.00000 127 -6.2522 2.00000 128 -6.2099 2.00000 129 -6.1676 2.00000 130 -6.1540 2.00000 131 -6.0689 2.00000 132 -6.0557 2.00000 133 -5.3901 2.00000 134 -5.3090 2.00000 135 -5.2785 2.00000 136 -5.1765 2.00000 137 -4.9965 2.00000 138 -4.9184 2.00000 139 -4.8228 2.00000 140 -4.8206 2.00000 141 -4.5247 2.00000 142 -4.4105 2.00000 143 -4.3755 2.00000 144 -4.3178 2.00000 145 -4.2377 2.00000 146 -4.2204 2.00000 147 -3.9337 2.00000 148 -3.9196 2.00000 149 -3.8161 2.00000 150 -3.7287 2.00000 151 -3.6973 2.00000 152 -3.6965 2.00000 153 -3.4952 2.00000 154 -3.4442 2.00000 155 -2.4272 2.00000 156 -2.3893 2.00000 157 -2.2176 2.00000 158 -2.1447 2.00000 159 -1.9378 2.00000 160 -1.9196 2.00000 161 -0.9095 0.00000 162 -0.7543 0.00000 163 0.2039 0.00000 164 0.3184 0.00000 165 0.9176 0.00000 166 1.0822 0.00000 167 1.5550 0.00000 168 1.6910 0.00000 169 2.0619 0.00000 170 2.1015 0.00000 171 2.1083 0.00000 172 2.2949 0.00000 173 2.4902 0.00000 174 2.5457 0.00000 175 2.6503 0.00000 176 2.6871 0.00000 177 2.8530 0.00000 178 2.9161 0.00000 179 2.9950 0.00000 180 3.1239 0.00000 181 3.1581 0.00000 182 3.1717 0.00000 183 3.2540 0.00000 184 3.2677 0.00000 185 3.3459 0.00000 186 3.4272 0.00000 187 3.6079 0.00000 188 3.6355 0.00000 189 3.7100 0.00000 190 3.7279 0.00000 191 3.8865 0.00000 192 3.9165 0.00000 193 4.1734 0.00000 194 4.1767 0.00000 195 4.3352 0.00000 196 4.3982 0.00000 197 4.4800 0.00000 198 4.4946 0.00000 199 4.6617 0.00000 200 4.6949 0.00000 201 4.8016 0.00000 202 4.8382 0.00000 203 4.8605 0.00000 204 4.9806 0.00000 205 5.0127 0.00000 206 5.0235 0.00000 207 5.0591 0.00000 208 5.1994 0.00000 209 5.2644 0.00000 210 5.3596 0.00000 211 5.4088 0.00000 212 5.4965 0.00000 213 5.5876 0.00000 214 5.5994 0.00000 215 5.6581 0.00000 216 5.6604 0.00000 217 5.6883 0.00000 218 5.7356 0.00000 219 5.7820 0.00000 220 5.8371 0.00000 221 5.8858 0.00000 222 5.8906 0.00000 223 5.9366 0.00000 224 6.0160 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.971 -0.004 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.004 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.002 -0.009 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.008 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289214 Edisp (eV): -5.31002 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78663.43517 79052.43234-85572.46406 -394.42457 386.95914 323.20843 Hartree 83441.42234 83777.13182-77815.26043 -201.87001 190.90727 187.81491 E(xc) -1470.71098 -1470.12809 -1473.81319 -0.92183 1.02591 0.88518 Local ************************159022.84056 560.28576 -539.59225 -483.96165 n-local -842.94834 -835.69333 -856.95760 -3.07051 0.73523 1.01863 augment 207.12228 208.91853 219.94397 2.31164 -2.48302 -1.65365 Kinetic 6068.06663 6080.78230 6265.37691 38.28338 -37.31534 -28.40023 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70360 -6.43994 -5.83618 0.07630 -0.13095 -0.00661 ------------------------------------------------------------------------------------- Total 3.41719 1.15949 -3.43138 0.67016 0.10599 -1.09497 in kB 2.94972 1.00087 -2.96197 0.57848 0.09149 -0.94518 external pressure = 0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.325E+01 0.156E+01 0.145E+03 -.269E+01 -.104E+01 -.147E+03 -.548E+00 -.567E+00 0.148E+01 -.138E-04 0.196E-03 0.498E-03 0.325E+01 0.156E+01 0.145E+03 -.269E+01 -.104E+01 -.147E+03 -.548E+00 -.567E+00 0.148E+01 -.138E-04 0.196E-03 0.498E-03 -.108E+00 0.603E+00 -.279E+03 -.143E+00 -.121E+01 0.278E+03 0.247E+00 0.600E+00 0.108E+01 -.146E-03 0.284E-03 -.643E-03 -.108E+00 0.603E+00 -.279E+03 -.143E+00 -.121E+01 0.278E+03 0.247E+00 0.600E+00 0.108E+01 -.146E-03 0.284E-03 -.643E-03 -.106E+02 -.704E+01 -.289E+03 0.920E+01 0.852E+01 0.283E+03 0.142E+01 -.151E+01 0.592E+01 -.460E-03 -.429E-03 -.505E-03 0.541E+01 0.385E+01 0.992E+03 -.660E+01 -.662E+01 -.998E+03 0.121E+01 0.274E+01 0.611E+01 0.111E-02 0.608E-03 0.354E-02 -.106E+02 -.704E+01 -.289E+03 0.920E+01 0.852E+01 0.283E+03 0.142E+01 -.151E+01 0.592E+01 -.460E-03 -.429E-03 -.505E-03 0.541E+01 0.385E+01 0.992E+03 -.660E+01 -.662E+01 -.998E+03 0.121E+01 0.274E+01 0.611E+01 0.111E-02 0.608E-03 0.354E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.824E-04 -.360E-02 0.674E-03 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 0.552E-02 -.241E-02 0.378E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.824E-04 -.360E-02 0.674E-03 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 0.552E-02 -.241E-02 0.378E-02 -.152E+02 -.896E+02 -.858E+03 0.171E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.305E+02 -.132E-02 -.300E-02 0.565E-04 -.154E+02 0.234E+03 0.125E+04 0.186E+02 -.276E+03 -.128E+04 -.318E+01 0.421E+02 0.329E+02 0.338E-03 0.132E-02 0.275E-02 -.152E+02 -.896E+02 -.858E+03 0.171E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.305E+02 -.132E-02 -.300E-02 0.565E-04 -.154E+02 0.234E+03 0.125E+04 0.186E+02 -.276E+03 -.128E+04 -.318E+01 0.421E+02 0.329E+02 0.338E-03 0.132E-02 0.275E-02 0.736E+01 -.202E+03 0.359E+02 -.982E+01 0.243E+03 -.668E+02 0.248E+01 -.408E+02 0.309E+02 -.632E-03 -.305E-03 -.323E-03 0.602E+02 0.981E+02 0.480E+03 -.650E+02 -.111E+03 -.450E+03 0.476E+01 0.131E+02 -.294E+02 0.742E-03 0.189E-02 0.501E-03 0.736E+01 -.202E+03 0.359E+02 -.982E+01 0.243E+03 -.668E+02 0.248E+01 -.408E+02 0.309E+02 -.632E-03 -.305E-03 -.323E-03 0.602E+02 0.981E+02 0.480E+03 -.650E+02 -.111E+03 -.450E+03 0.476E+01 0.131E+02 -.294E+02 0.742E-03 0.189E-02 0.501E-03 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 -.769E-03 -.674E-03 -.138E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.714E+01 -.301E-02 -.188E-02 0.294E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 -.769E-03 -.674E-03 -.138E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.714E+01 -.301E-02 -.188E-02 0.294E-02 -.474E+01 -.159E+02 0.194E+03 -.110E+02 0.970E+01 -.228E+03 0.157E+02 0.623E+01 0.345E+02 0.265E-02 -.109E-02 -.126E-03 0.159E+02 0.294E+02 0.594E+03 -.680E+01 -.407E+02 -.567E+03 -.916E+01 0.113E+02 -.267E+02 0.441E-03 0.180E-02 0.571E-02 -.474E+01 -.159E+02 0.194E+03 -.110E+02 0.970E+01 -.228E+03 0.157E+02 0.623E+01 0.345E+02 0.265E-02 -.109E-02 -.126E-03 0.159E+02 0.294E+02 0.594E+03 -.680E+01 -.407E+02 -.567E+03 -.916E+01 0.113E+02 -.267E+02 0.441E-03 0.180E-02 0.571E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.936E+01 -.190E+02 0.197E-03 -.486E-02 -.103E-02 0.442E+02 -.550E+02 0.730E+03 -.667E+02 0.619E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 0.304E-02 0.158E-02 0.368E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.936E+01 -.190E+02 0.197E-03 -.486E-02 -.103E-02 0.442E+02 -.550E+02 0.730E+03 -.667E+02 0.619E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 0.304E-02 0.158E-02 0.368E-02 0.551E+02 -.288E+02 0.169E+03 -.754E+02 0.376E+02 -.138E+03 0.203E+02 -.878E+01 -.315E+02 0.125E-02 -.850E-03 -.664E-03 -.580E+02 -.904E+01 0.521E+03 0.444E+02 -.389E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 0.131E-02 0.728E-03 0.298E-02 0.551E+02 -.288E+02 0.169E+03 -.754E+02 0.376E+02 -.138E+03 0.203E+02 -.878E+01 -.315E+02 0.125E-02 -.850E-03 -.664E-03 -.580E+02 -.904E+01 0.521E+03 0.444E+02 -.389E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 0.131E-02 0.728E-03 0.298E-02 0.366E+01 -.750E+01 -.755E+03 -.211E+02 0.918E+01 0.783E+03 0.175E+02 -.171E+01 -.282E+02 -.470E-02 0.686E-02 -.275E-02 0.315E+02 0.761E+01 -.108E+04 -.525E+02 0.875E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.218E-03 -.301E-02 -.366E-02 0.366E+01 -.750E+01 -.755E+03 -.211E+02 0.918E+01 0.783E+03 0.175E+02 -.171E+01 -.282E+02 -.470E-02 0.686E-02 -.275E-02 0.315E+02 0.761E+01 -.108E+04 -.525E+02 0.875E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 0.218E-03 -.301E-02 -.366E-02 0.235E+01 0.129E+01 -.787E+03 0.141E+02 0.126E+01 0.814E+03 -.164E+02 -.255E+01 -.268E+02 -.664E-03 0.181E-03 0.361E-03 -.331E+02 0.968E+01 -.108E+04 0.552E+02 0.764E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 -.417E-02 0.201E-02 -.284E-02 0.235E+01 0.129E+01 -.787E+03 0.141E+02 0.126E+01 0.814E+03 -.164E+02 -.255E+01 -.268E+02 -.664E-03 0.181E-03 0.361E-03 -.331E+02 0.968E+01 -.108E+04 0.552E+02 0.764E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 -.417E-02 0.201E-02 -.284E-02 -.297E+02 -.336E+02 -.110E+04 0.546E+02 0.392E+02 0.106E+04 -.249E+02 -.561E+01 0.336E+02 -.365E-02 0.396E-02 -.244E-02 0.614E+01 -.937E+01 -.396E+03 -.496E+01 0.245E+02 0.420E+03 -.118E+01 -.152E+02 -.248E+02 0.465E-03 0.262E-02 -.217E-02 -.297E+02 -.336E+02 -.110E+04 0.546E+02 0.392E+02 0.106E+04 -.249E+02 -.561E+01 0.336E+02 -.365E-02 0.396E-02 -.244E-02 0.614E+01 -.937E+01 -.396E+03 -.496E+01 0.245E+02 0.420E+03 -.118E+01 -.152E+02 -.248E+02 0.465E-03 0.262E-02 -.217E-02 0.896E+01 -.535E+02 -.243E+02 -.106E+02 0.600E+02 0.294E+02 0.165E+01 -.642E+01 -.506E+01 0.618E-04 0.411E-04 0.824E-04 0.142E+01 0.121E+02 0.174E+03 0.316E+00 -.150E+02 -.178E+03 -.173E+01 0.289E+01 0.454E+01 0.228E-04 -.744E-04 0.534E-03 0.896E+01 -.535E+02 -.243E+02 -.106E+02 0.600E+02 0.294E+02 0.165E+01 -.642E+01 -.506E+01 0.618E-04 0.411E-04 0.824E-04 0.142E+01 0.121E+02 0.174E+03 0.316E+00 -.150E+02 -.178E+03 -.173E+01 0.289E+01 0.454E+01 0.228E-04 -.744E-04 0.534E-03 -.500E+02 0.315E+02 -.385E+01 0.562E+02 -.359E+02 0.708E+01 -.620E+01 0.446E+01 -.320E+01 0.163E-04 -.168E-04 -.438E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.222E+01 -.136E-03 0.151E-03 0.562E-03 -.500E+02 0.315E+02 -.385E+01 0.562E+02 -.359E+02 0.708E+01 -.620E+01 0.446E+01 -.320E+01 0.163E-04 -.168E-04 -.438E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.222E+01 -.136E-03 0.151E-03 0.562E-03 0.567E+02 0.511E+02 0.543E+02 -.628E+02 -.562E+02 -.569E+02 0.613E+01 0.504E+01 0.259E+01 0.247E-03 0.103E-03 0.167E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.604E+01 -.387E+01 -.254E+00 0.639E-04 0.186E-03 0.474E-03 0.567E+02 0.511E+02 0.543E+02 -.628E+02 -.562E+02 -.569E+02 0.613E+01 0.504E+01 0.259E+01 0.247E-03 0.103E-03 0.167E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.604E+01 -.387E+01 -.254E+00 0.639E-04 0.186E-03 0.474E-03 0.248E+02 -.580E+02 0.234E+02 -.277E+02 0.654E+02 -.241E+02 0.288E+01 -.731E+01 0.710E+00 0.270E-04 -.824E-04 -.231E-04 -.853E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.477E+01 -.235E-04 -.169E-03 0.301E-03 0.248E+02 -.580E+02 0.234E+02 -.277E+02 0.654E+02 -.241E+02 0.288E+01 -.731E+01 0.710E+00 0.270E-04 -.824E-04 -.231E-04 -.853E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.477E+01 -.235E-04 -.169E-03 0.301E-03 -.676E+02 -.201E+02 0.754E+02 0.748E+02 0.217E+02 -.786E+02 -.716E+01 -.156E+01 0.321E+01 0.181E-03 0.771E-04 0.478E-04 0.130E+01 -.225E+01 0.162E+03 -.470E+01 0.279E+01 -.167E+03 0.342E+01 -.525E+00 0.473E+01 0.163E-03 -.707E-04 0.603E-03 -.676E+02 -.201E+02 0.754E+02 0.748E+02 0.217E+02 -.786E+02 -.716E+01 -.156E+01 0.321E+01 0.181E-03 0.771E-04 0.478E-04 0.130E+01 -.225E+01 0.162E+03 -.470E+01 0.279E+01 -.167E+03 0.342E+01 -.525E+00 0.473E+01 0.163E-03 -.707E-04 0.603E-03 0.300E+02 0.263E+02 0.820E+02 -.322E+02 -.301E+02 -.858E+02 0.218E+01 0.381E+01 0.382E+01 -.698E-04 -.107E-03 0.133E-04 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 -.254E-03 -.241E-03 0.435E-03 0.300E+02 0.263E+02 0.820E+02 -.322E+02 -.301E+02 -.858E+02 0.218E+01 0.381E+01 0.382E+01 -.698E-04 -.107E-03 0.133E-04 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 -.254E-03 -.241E-03 0.435E-03 0.329E+01 -.208E+02 -.396E+02 -.447E+01 0.251E+02 0.339E+02 0.120E+01 -.425E+01 0.572E+01 -.177E-03 -.867E-05 0.689E-04 0.154E+02 0.627E+02 -.149E+03 -.157E+02 -.699E+02 0.146E+03 0.285E+00 0.719E+01 0.247E+01 0.253E-03 -.249E-03 -.344E-03 0.329E+01 -.208E+02 -.396E+02 -.447E+01 0.251E+02 0.339E+02 0.120E+01 -.425E+01 0.572E+01 -.177E-03 -.867E-05 0.689E-04 0.154E+02 0.627E+02 -.149E+03 -.157E+02 -.699E+02 0.146E+03 0.285E+00 0.719E+01 0.247E+01 0.253E-03 -.249E-03 -.344E-03 -.487E+02 0.135E+02 -.104E+03 0.548E+02 -.175E+02 0.102E+03 -.617E+01 0.396E+01 0.139E+01 -.113E-04 0.912E-04 -.445E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.633E+01 -.247E+01 0.313E+01 0.417E-03 -.223E-03 -.426E-03 -.487E+02 0.135E+02 -.104E+03 0.548E+02 -.175E+02 0.102E+03 -.617E+01 0.396E+01 0.139E+01 -.113E-04 0.912E-04 -.445E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.633E+01 -.247E+01 0.313E+01 0.417E-03 -.223E-03 -.426E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.597E+01 0.397E+01 0.160E+01 0.135E-03 0.277E-04 -.136E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.318E+01 -.121E-03 -.702E-04 -.320E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.597E+01 0.397E+01 0.160E+01 0.135E-03 0.277E-04 -.136E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.318E+01 -.121E-03 -.702E-04 -.320E-03 -.349E+01 -.137E+02 -.491E+02 0.460E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.131E-03 0.717E-04 -.105E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.150E+03 -.657E-01 0.746E+01 0.211E+01 -.297E-03 -.866E-04 -.389E-03 -.349E+01 -.137E+02 -.491E+02 0.460E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.131E-03 0.717E-04 -.105E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.150E+03 -.657E-01 0.746E+01 0.211E+01 -.297E-03 -.866E-04 -.389E-03 0.612E+02 -.528E+02 -.211E+03 -.674E+02 0.581E+02 0.213E+03 0.620E+01 -.526E+01 -.228E+01 0.276E-04 -.742E-04 -.374E-03 0.383E+02 0.109E+02 -.388E+01 -.449E+02 -.125E+02 -.169E+00 0.663E+01 0.162E+01 0.402E+01 -.518E-05 -.319E-04 -.182E-03 0.612E+02 -.528E+02 -.211E+03 -.674E+02 0.581E+02 0.213E+03 0.620E+01 -.526E+01 -.228E+01 0.276E-04 -.742E-04 -.374E-03 0.383E+02 0.109E+02 -.388E+01 -.449E+02 -.125E+02 -.169E+00 0.663E+01 0.162E+01 0.402E+01 -.518E-05 -.319E-04 -.182E-03 -.134E+02 0.531E+02 -.245E+03 0.147E+02 -.588E+02 0.251E+03 -.136E+01 0.574E+01 -.605E+01 -.139E-04 0.483E-04 -.466E-04 -.332E+02 0.218E+02 -.596E+01 0.395E+02 -.245E+02 0.205E+01 -.634E+01 0.266E+01 0.389E+01 0.601E-04 0.291E-04 -.198E-03 -.134E+02 0.531E+02 -.245E+03 0.147E+02 -.588E+02 0.251E+03 -.136E+01 0.574E+01 -.605E+01 -.139E-04 0.483E-04 -.466E-04 -.332E+02 0.218E+02 -.596E+01 0.395E+02 -.245E+02 0.205E+01 -.634E+01 0.266E+01 0.389E+01 0.601E-04 0.291E-04 -.198E-03 ----------------------------------------------------------------------------------------------- -.404E+01 0.385E+02 0.152E+03 -.142E-13 0.622E-12 -.374E-11 0.405E+01 -.385E+02 -.152E+03 -.297E-02 0.253E-02 0.184E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23577 -0.11396 15.13263 0.006980 -0.022234 0.002890 3.36947 4.83634 15.13263 0.006980 -0.022234 0.002890 6.95804 9.13604 21.22960 -0.006176 -0.019100 -0.009604 3.35280 4.18574 21.22960 -0.006176 -0.019100 -0.009604 3.26038 8.19754 19.00935 -0.008118 -0.024005 -0.023173 3.80316 1.50908 12.62263 0.014512 -0.031674 0.016024 6.86562 3.24724 19.00935 -0.008118 -0.024005 -0.023173 0.19792 6.45937 12.62263 0.014512 -0.031674 0.016024 0.89878 2.45619 18.78658 -0.032483 0.029886 0.004596 6.30618 7.39034 12.30432 -0.026486 0.005151 -0.025639 4.50402 7.40649 18.78658 -0.032483 0.029886 0.004596 2.70095 2.44004 12.30432 -0.026486 0.005151 -0.025639 3.34577 8.75098 20.47810 0.011242 0.003278 -0.002345 3.89246 0.34967 11.76861 -0.006560 0.036106 0.041237 6.95101 3.80069 20.47810 0.011242 0.003278 -0.002345 0.28723 5.29996 11.76861 -0.006560 0.036106 0.041237 3.12247 9.33873 18.13339 0.018118 0.003595 0.011858 3.56190 0.99279 14.09627 0.003319 -0.014376 -0.040512 6.72770 4.38844 18.13339 0.018118 0.003595 0.011858 -0.04333 5.94309 14.09627 0.003319 -0.014376 -0.040512 2.09686 7.28077 18.96154 -0.009601 -0.025009 0.000592 5.10013 2.28268 12.69618 0.044674 -0.003782 -0.001814 5.70210 2.33048 18.96154 -0.009601 -0.025009 0.000592 1.49489 7.23298 12.69618 0.044674 -0.003782 -0.001814 1.11450 0.60054 16.57767 -0.007453 0.016253 -0.007422 5.41947 8.79364 14.20589 -0.007928 0.009992 -0.011446 4.71973 5.55083 16.57767 -0.007453 0.016253 -0.007422 1.81423 3.84334 14.20589 -0.007928 0.009992 -0.011446 1.84826 5.19081 16.62759 -0.010150 -0.017982 0.003815 4.88818 4.59247 13.89073 -0.004226 0.009941 -0.000815 5.45350 0.24051 16.62759 -0.010150 -0.017982 0.003815 1.28294 9.54276 13.89073 -0.004226 0.009941 -0.000815 0.51665 7.71414 15.87532 -0.010618 -0.009448 0.004254 6.70650 1.89256 14.62686 -0.003579 -0.012421 -0.006794 4.12189 2.76384 15.87532 -0.010618 -0.009448 0.004254 3.10127 6.84286 14.62686 -0.003579 -0.012421 -0.006794 1.27998 0.58235 20.65235 0.003606 -0.036139 -0.004984 1.27046 7.88771 22.00807 0.001147 0.025944 -0.007104 4.88521 5.53264 20.65235 0.003606 -0.036139 -0.004984 4.87570 2.93742 22.00807 0.001147 0.025944 -0.007104 1.78368 5.50945 20.78005 0.000812 -0.007676 -0.011437 1.85142 2.90873 21.97841 0.000598 0.005553 0.004407 5.38892 0.55916 20.78005 0.000812 -0.007676 -0.011437 5.45665 7.85903 21.97841 0.000598 0.005553 0.004407 3.44807 5.10879 23.16178 0.004172 -0.003198 0.002062 3.31746 3.36798 19.40456 -0.005212 0.007553 -0.006345 7.05331 0.15850 23.16178 0.004172 -0.003198 0.002062 6.92269 8.31828 19.40456 -0.005212 0.007553 -0.006345 0.93546 1.34054 17.18474 0.005641 -0.008056 -0.004647 5.74489 8.25995 13.36930 0.015194 -0.006343 0.007446 4.54069 6.29084 17.18474 0.005641 -0.008056 -0.004647 2.13966 3.30965 13.36930 0.015194 -0.006343 0.007446 1.84315 0.08665 16.97518 0.008773 0.002833 0.005370 4.73054 9.44508 13.91128 0.002115 -0.000091 0.011404 5.44839 5.03694 16.97518 0.008773 0.002833 0.005370 1.12530 4.49479 13.91128 0.002115 -0.000091 0.011404 1.12083 4.61718 16.32159 0.012691 -0.000124 -0.000992 5.73829 5.12269 13.91822 0.004493 -0.004211 0.001084 4.72607 9.56748 16.32159 0.012691 -0.000124 -0.000992 2.13306 0.17240 13.91822 0.004493 -0.004211 0.001084 1.47120 6.09989 16.52822 -0.007628 0.007883 0.004279 4.97876 3.83415 13.24076 0.007449 0.005936 0.005963 5.07644 1.14960 16.52822 -0.007628 0.007883 0.004279 1.37352 8.78444 13.24076 0.007449 0.005936 0.005963 1.39849 7.90141 15.47616 0.012746 -0.004042 0.003151 6.10135 1.99717 13.78829 -0.005635 0.007759 0.004982 5.00372 2.95111 15.47616 0.012746 -0.004042 0.003151 2.49611 6.94747 13.78829 -0.005635 0.007759 0.004982 0.15632 7.03176 15.17250 0.016489 0.005391 0.008696 0.32573 2.37582 14.41670 0.016681 0.010007 0.002410 3.76156 2.08146 15.17250 0.016489 0.005391 0.008696 3.93096 7.32612 14.41670 0.016681 0.010007 0.002410 1.12129 1.17071 19.85211 0.003396 0.017349 0.005180 1.24167 6.95130 21.67379 -0.009721 -0.014825 -0.006852 4.72653 6.12101 19.85211 0.003396 0.017349 0.005180 4.84690 2.00100 21.67379 -0.009721 -0.014825 -0.006852 2.10159 0.05282 20.45398 -0.010189 0.020230 0.007787 2.11267 8.20745 21.57793 -0.016725 -0.005912 -0.002094 5.70682 5.00312 20.45398 -0.010189 0.020230 0.007787 5.71790 3.25715 21.57793 -0.016725 -0.005912 -0.002094 0.97407 4.96774 20.55245 -0.003119 -0.002200 0.011920 1.00564 3.21041 21.55268 -0.006015 0.012828 0.000841 4.57931 0.01745 20.55245 -0.003119 -0.002200 0.011920 4.61087 8.16070 21.55268 -0.006015 0.012828 0.000841 1.95406 6.10808 19.96900 -0.005294 0.004585 0.000862 1.85589 1.95885 21.69460 0.003446 0.002042 -0.004115 5.55929 1.15778 19.96900 -0.005294 0.004585 0.000862 5.46112 6.90914 21.69460 0.003446 0.002042 -0.004115 2.72749 5.69675 23.44547 -0.002493 0.010710 -0.008021 2.49627 3.15807 18.89973 -0.004248 0.005487 0.011882 6.33272 0.74645 23.44547 -0.002493 0.010710 -0.008021 6.10151 8.10836 18.89973 -0.004248 0.005487 0.011882 -0.02533 -0.49222 23.87270 -0.013841 0.004281 -0.004236 0.50024 7.98077 18.91461 0.005207 0.002276 0.005399 3.57990 4.45808 23.87270 -0.013841 0.004281 -0.004236 4.10548 3.03047 18.91461 0.005207 0.002276 0.005399 ----------------------------------------------------------------------------------- total drift: 0.004195 -0.001767 0.000570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7728932851 eV energy without entropy= -504.7728932824 energy(sigma->0) = -504.77289328 d Force = 0.5236583E-03[ 0.482E-05, 0.104E-02] d Energy = 0.5281507E-03-0.449E-05 d Force =-0.8095008E+01[-0.809E+01,-0.810E+01] d Ewald =-0.8095007E+01-0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3004910E-03 (-0.4275570E-02) number of electron 320.0000003 magnetization augmentation part 24.2943126 magnetization free energy = -0.499463170528E+03 energy without entropy= -0.499463170525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9266403E-04 (-0.1078103E-03) number of electron 320.0000003 magnetization augmentation part 24.2938820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.499463263192E+03 energy without entropy= -0.499463263189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8283474E-05 (-0.3002038E-05) number of electron 320.0000003 magnetization augmentation part 24.2938820 magnetization free energy = -0.499463254909E+03 energy without entropy= -0.499463254906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6260 2 -41.6260 3 -44.6089 4 -44.6089 5-100.0671 6 -96.0172 7-100.0671 8 -96.0172 9 -79.8385 10 -75.6784 11 -79.8385 12 -75.6784 13 -80.1699 14 -75.2906 15 -80.1699 16 -75.2906 17 -79.3981 18 -76.1607 19 -79.3981 20 -76.1607 21 -79.7452 22 -75.9197 23 -79.7452 24 -75.9197 25 -78.5450 26 -77.0744 27 -78.5450 28 -77.0744 29 -78.3884 30 -76.6491 31 -78.3884 32 -76.6491 33 -77.5287 34 -77.2847 35 -77.5287 36 -77.2847 37 -80.7442 38 -80.7447 39 -80.7442 40 -80.7447 41 -80.6929 42 -80.5391 43 -80.6929 44 -80.5391 45 -81.6598 46 -79.8817 47 -81.6598 48 -79.8817 49 -42.4786 50 -39.3727 51 -42.4786 52 -39.3727 53 -42.3282 54 -40.4982 55 -42.3282 56 -40.4982 57 -42.2805 58 -39.8298 59 -42.2805 60 -39.8298 61 -41.8169 62 -39.7498 63 -41.8169 64 -39.7498 65 -41.3565 66 -39.7240 67 -41.3565 68 -39.7240 69 -40.0039 70 -41.0048 71 -40.0039 72 -41.0048 73 -43.7566 74 -44.1747 75 -43.7566 76 -44.1747 77 -44.0912 78 -44.1467 79 -44.0912 80 -44.1467 81 -44.0115 82 -44.0732 83 -44.0115 84 -44.0732 85 -43.4311 86 -44.0159 87 -43.4311 88 -44.0159 89 -45.5216 90 -43.2666 91 -45.5216 92 -43.2666 93 -45.4794 94 -43.2271 95 -45.4794 96 -43.2271 E-fermi : -1.7123 XC(G=0): -4.2442 alpha+bet : -3.1374 Fermi energy: -1.7122526986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5144 2.00000 2 -28.4964 2.00000 3 -26.3623 2.00000 4 -26.3533 2.00000 5 -25.7137 2.00000 6 -25.6203 2.00000 7 -25.5129 2.00000 8 -25.4329 2.00000 9 -25.4030 2.00000 10 -25.1765 2.00000 11 -25.0503 2.00000 12 -25.0054 2.00000 13 -24.6067 2.00000 14 -24.5985 2.00000 15 -24.4264 2.00000 16 -24.4041 2.00000 17 -24.3745 2.00000 18 -24.3549 2.00000 19 -24.3072 2.00000 20 -24.2970 2.00000 21 -24.1362 2.00000 22 -24.0305 2.00000 23 -23.3047 2.00000 24 -23.2810 2.00000 25 -23.1208 2.00000 26 -23.1192 2.00000 27 -22.1538 2.00000 28 -22.1528 2.00000 29 -21.8274 2.00000 30 -21.8199 2.00000 31 -21.6099 2.00000 32 -21.5268 2.00000 33 -21.3031 2.00000 34 -21.1907 2.00000 35 -20.3635 2.00000 36 -20.3038 2.00000 37 -20.2729 2.00000 38 -20.2424 2.00000 39 -20.0927 2.00000 40 -20.0142 2.00000 41 -14.8287 2.00000 42 -14.4331 2.00000 43 -14.2260 2.00000 44 -14.2032 2.00000 45 -13.8433 2.00000 46 -13.7197 2.00000 47 -13.4527 2.00000 48 -13.1228 2.00000 49 -12.9532 2.00000 50 -12.8325 2.00000 51 -12.8228 2.00000 52 -12.7918 2.00000 53 -12.5831 2.00000 54 -12.5560 2.00000 55 -12.0599 2.00000 56 -11.8435 2.00000 57 -11.7562 2.00000 58 -11.6184 2.00000 59 -11.5622 2.00000 60 -11.3334 2.00000 61 -11.3043 2.00000 62 -11.2127 2.00000 63 -11.0065 2.00000 64 -10.8181 2.00000 65 -10.8071 2.00000 66 -10.7277 2.00000 67 -10.6786 2.00000 68 -10.6752 2.00000 69 -10.5836 2.00000 70 -10.4544 2.00000 71 -10.4002 2.00000 72 -10.2134 2.00000 73 -10.1619 2.00000 74 -10.0497 2.00000 75 -10.0341 2.00000 76 -10.0164 2.00000 77 -9.9678 2.00000 78 -9.7668 2.00000 79 -9.7442 2.00000 80 -9.7390 2.00000 81 -9.7294 2.00000 82 -9.6108 2.00000 83 -9.5888 2.00000 84 -9.4780 2.00000 85 -9.1750 2.00000 86 -8.8709 2.00000 87 -8.7106 2.00000 88 -8.6876 2.00000 89 -8.5023 2.00000 90 -8.4850 2.00000 91 -8.4771 2.00000 92 -8.3553 2.00000 93 -8.3414 2.00000 94 -8.3137 2.00000 95 -8.1974 2.00000 96 -8.1425 2.00000 97 -8.0865 2.00000 98 -8.0636 2.00000 99 -7.9597 2.00000 100 -7.9590 2.00000 101 -7.8972 2.00000 102 -7.8918 2.00000 103 -7.8759 2.00000 104 -7.8314 2.00000 105 -7.8064 2.00000 106 -7.7929 2.00000 107 -7.7404 2.00000 108 -7.7292 2.00000 109 -7.7117 2.00000 110 -7.5094 2.00000 111 -7.4914 2.00000 112 -7.4548 2.00000 113 -7.4338 2.00000 114 -7.3028 2.00000 115 -7.1215 2.00000 116 -6.9268 2.00000 117 -6.7995 2.00000 118 -6.7737 2.00000 119 -6.7520 2.00000 120 -6.7018 2.00000 121 -6.6992 2.00000 122 -6.6645 2.00000 123 -6.4733 2.00000 124 -6.4714 2.00000 125 -6.3267 2.00000 126 -6.3175 2.00000 127 -6.2216 2.00000 128 -6.2160 2.00000 129 -6.1657 2.00000 130 -6.0373 2.00000 131 -6.0230 2.00000 132 -5.9645 2.00000 133 -5.3709 2.00000 134 -5.2990 2.00000 135 -5.2915 2.00000 136 -5.1893 2.00000 137 -5.0113 2.00000 138 -4.9468 2.00000 139 -4.8308 2.00000 140 -4.7555 2.00000 141 -4.4939 2.00000 142 -4.4735 2.00000 143 -4.4136 2.00000 144 -4.2697 2.00000 145 -4.2555 2.00000 146 -4.1387 2.00000 147 -3.9198 2.00000 148 -3.8942 2.00000 149 -3.7965 2.00000 150 -3.7857 2.00000 151 -3.6869 2.00000 152 -3.6665 2.00000 153 -3.5627 2.00000 154 -3.4218 2.00000 155 -2.4466 2.00000 156 -2.3852 2.00000 157 -2.2393 2.00000 158 -2.1358 2.00000 159 -1.9356 2.00000 160 -1.9093 2.00000 161 -1.5185 0.00000 162 -0.3140 0.00000 163 -0.0043 0.00000 164 0.3535 0.00000 165 1.0473 0.00000 166 1.2540 0.00000 167 1.4954 0.00000 168 1.8513 0.00000 169 1.9568 0.00000 170 1.9768 0.00000 171 1.9960 0.00000 172 2.2223 0.00000 173 2.4605 0.00000 174 2.5222 0.00000 175 2.7022 0.00000 176 2.7645 0.00000 177 2.8518 0.00000 178 2.9643 0.00000 179 2.9867 0.00000 180 3.0143 0.00000 181 3.0190 0.00000 182 3.1780 0.00000 183 3.1838 0.00000 184 3.2772 0.00000 185 3.3539 0.00000 186 3.5002 0.00000 187 3.5632 0.00000 188 3.7454 0.00000 189 3.7608 0.00000 190 3.7730 0.00000 191 3.8141 0.00000 192 3.9479 0.00000 193 4.1264 0.00000 194 4.1324 0.00000 195 4.1562 0.00000 196 4.2214 0.00000 197 4.3017 0.00000 198 4.4603 0.00000 199 4.5058 0.00000 200 4.6306 0.00000 201 4.7136 0.00000 202 4.9250 0.00000 203 4.9703 0.00000 204 5.0285 0.00000 205 5.1788 0.00000 206 5.2351 0.00000 207 5.2840 0.00000 208 5.2855 0.00000 209 5.3214 0.00000 210 5.3461 0.00000 211 5.4687 0.00000 212 5.4970 0.00000 213 5.5612 0.00000 214 5.5904 0.00000 215 5.6425 0.00000 216 5.6539 0.00000 217 5.7182 0.00000 218 5.7803 0.00000 219 5.8282 0.00000 220 5.8833 0.00000 221 5.8960 0.00000 222 5.9592 0.00000 223 5.9659 0.00000 224 6.0566 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5077 2.00000 2 -28.4987 2.00000 3 -26.3597 2.00000 4 -26.3552 2.00000 5 -25.6952 2.00000 6 -25.6502 2.00000 7 -25.4899 2.00000 8 -25.4515 2.00000 9 -25.3577 2.00000 10 -25.2448 2.00000 11 -25.0437 2.00000 12 -25.0223 2.00000 13 -24.6627 2.00000 14 -24.6499 2.00000 15 -24.4206 2.00000 16 -24.4180 2.00000 17 -24.4089 2.00000 18 -24.4046 2.00000 19 -24.1998 2.00000 20 -24.1660 2.00000 21 -24.1128 2.00000 22 -24.0331 2.00000 23 -23.2999 2.00000 24 -23.2879 2.00000 25 -23.1205 2.00000 26 -23.1197 2.00000 27 -22.1504 2.00000 28 -22.1495 2.00000 29 -21.8552 2.00000 30 -21.8544 2.00000 31 -21.5660 2.00000 32 -21.5239 2.00000 33 -21.2667 2.00000 34 -21.2136 2.00000 35 -20.3446 2.00000 36 -20.3098 2.00000 37 -20.2784 2.00000 38 -20.2679 2.00000 39 -20.0667 2.00000 40 -20.0277 2.00000 41 -14.8039 2.00000 42 -14.6282 2.00000 43 -14.2208 2.00000 44 -14.2089 2.00000 45 -13.8503 2.00000 46 -13.7721 2.00000 47 -13.3081 2.00000 48 -13.2567 2.00000 49 -13.0745 2.00000 50 -13.0094 2.00000 51 -12.7676 2.00000 52 -12.7361 2.00000 53 -12.5586 2.00000 54 -12.4942 2.00000 55 -11.9704 2.00000 56 -11.9162 2.00000 57 -11.5847 2.00000 58 -11.5109 2.00000 59 -11.4700 2.00000 60 -11.2767 2.00000 61 -11.2496 2.00000 62 -11.2117 2.00000 63 -10.9623 2.00000 64 -10.8440 2.00000 65 -10.8103 2.00000 66 -10.7598 2.00000 67 -10.7107 2.00000 68 -10.6338 2.00000 69 -10.5719 2.00000 70 -10.4771 2.00000 71 -10.2791 2.00000 72 -10.2060 2.00000 73 -10.1068 2.00000 74 -10.0644 2.00000 75 -10.0302 2.00000 76 -9.9860 2.00000 77 -9.9603 2.00000 78 -9.9568 2.00000 79 -9.7612 2.00000 80 -9.7467 2.00000 81 -9.6801 2.00000 82 -9.5726 2.00000 83 -9.5579 2.00000 84 -9.4573 2.00000 85 -9.1173 2.00000 86 -8.8737 2.00000 87 -8.7996 2.00000 88 -8.7037 2.00000 89 -8.5672 2.00000 90 -8.5432 2.00000 91 -8.3930 2.00000 92 -8.3641 2.00000 93 -8.3073 2.00000 94 -8.2740 2.00000 95 -8.1922 2.00000 96 -8.1134 2.00000 97 -8.0854 2.00000 98 -8.0677 2.00000 99 -8.0446 2.00000 100 -8.0235 2.00000 101 -8.0016 2.00000 102 -7.9643 2.00000 103 -7.9205 2.00000 104 -7.8189 2.00000 105 -7.7995 2.00000 106 -7.7466 2.00000 107 -7.7248 2.00000 108 -7.6963 2.00000 109 -7.6461 2.00000 110 -7.5186 2.00000 111 -7.4797 2.00000 112 -7.4702 2.00000 113 -7.4327 2.00000 114 -7.4232 2.00000 115 -7.0627 2.00000 116 -7.0216 2.00000 117 -6.8239 2.00000 118 -6.8098 2.00000 119 -6.7200 2.00000 120 -6.7005 2.00000 121 -6.6672 2.00000 122 -6.6178 2.00000 123 -6.4072 2.00000 124 -6.3918 2.00000 125 -6.3345 2.00000 126 -6.3221 2.00000 127 -6.2803 2.00000 128 -6.1908 2.00000 129 -6.1666 2.00000 130 -6.1539 2.00000 131 -6.0796 2.00000 132 -6.0574 2.00000 133 -5.3671 2.00000 134 -5.3320 2.00000 135 -5.2884 2.00000 136 -5.2024 2.00000 137 -4.9873 2.00000 138 -4.9496 2.00000 139 -4.8153 2.00000 140 -4.7838 2.00000 141 -4.4907 2.00000 142 -4.4869 2.00000 143 -4.3555 2.00000 144 -4.2991 2.00000 145 -4.2607 2.00000 146 -4.2152 2.00000 147 -3.9331 2.00000 148 -3.9262 2.00000 149 -3.7712 2.00000 150 -3.7588 2.00000 151 -3.6874 2.00000 152 -3.6872 2.00000 153 -3.5167 2.00000 154 -3.4467 2.00000 155 -2.4172 2.00000 156 -2.3882 2.00000 157 -2.2097 2.00000 158 -2.1585 2.00000 159 -1.9364 2.00000 160 -1.9240 2.00000 161 -1.1718 0.00000 162 -0.4598 0.00000 163 0.3407 0.00000 164 0.4142 0.00000 165 0.7672 0.00000 166 1.1504 0.00000 167 1.5288 0.00000 168 1.6076 0.00000 169 1.7851 0.00000 170 1.8646 0.00000 171 2.1892 0.00000 172 2.3550 0.00000 173 2.4620 0.00000 174 2.4921 0.00000 175 2.6037 0.00000 176 2.7288 0.00000 177 2.7747 0.00000 178 2.9272 0.00000 179 3.0735 0.00000 180 3.0962 0.00000 181 3.1539 0.00000 182 3.1638 0.00000 183 3.2981 0.00000 184 3.3749 0.00000 185 3.3903 0.00000 186 3.4845 0.00000 187 3.5357 0.00000 188 3.7175 0.00000 189 3.7714 0.00000 190 3.8340 0.00000 191 3.8994 0.00000 192 4.0523 0.00000 193 4.1783 0.00000 194 4.2172 0.00000 195 4.2692 0.00000 196 4.3724 0.00000 197 4.4769 0.00000 198 4.5199 0.00000 199 4.6119 0.00000 200 4.6498 0.00000 201 4.8018 0.00000 202 4.8156 0.00000 203 4.8900 0.00000 204 4.9785 0.00000 205 5.0036 0.00000 206 5.1180 0.00000 207 5.1292 0.00000 208 5.2084 0.00000 209 5.2937 0.00000 210 5.4128 0.00000 211 5.4221 0.00000 212 5.5139 0.00000 213 5.5259 0.00000 214 5.5447 0.00000 215 5.6294 0.00000 216 5.6423 0.00000 217 5.7450 0.00000 218 5.7855 0.00000 219 5.8114 0.00000 220 5.8402 0.00000 221 5.9123 0.00000 222 5.9367 0.00000 223 6.0087 0.00000 224 6.0204 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5055 2.00000 2 -28.5055 2.00000 3 -26.3577 2.00000 4 -26.3577 2.00000 5 -25.6615 2.00000 6 -25.6615 2.00000 7 -25.5290 2.00000 8 -25.5290 2.00000 9 -25.2085 2.00000 10 -25.2085 2.00000 11 -25.0639 2.00000 12 -25.0639 2.00000 13 -24.6009 2.00000 14 -24.6009 2.00000 15 -24.4154 2.00000 16 -24.4154 2.00000 17 -24.3642 2.00000 18 -24.3642 2.00000 19 -24.3033 2.00000 20 -24.3033 2.00000 21 -24.0785 2.00000 22 -24.0785 2.00000 23 -23.2933 2.00000 24 -23.2933 2.00000 25 -23.1201 2.00000 26 -23.1201 2.00000 27 -22.1534 2.00000 28 -22.1534 2.00000 29 -21.8250 2.00000 30 -21.8250 2.00000 31 -21.5661 2.00000 32 -21.5661 2.00000 33 -21.2514 2.00000 34 -21.2514 2.00000 35 -20.3296 2.00000 36 -20.3296 2.00000 37 -20.2569 2.00000 38 -20.2569 2.00000 39 -20.0546 2.00000 40 -20.0546 2.00000 41 -14.6827 2.00000 42 -14.6827 2.00000 43 -14.2153 2.00000 44 -14.2153 2.00000 45 -13.6099 2.00000 46 -13.6099 2.00000 47 -13.4186 2.00000 48 -13.4186 2.00000 49 -12.8988 2.00000 50 -12.8988 2.00000 51 -12.8078 2.00000 52 -12.8078 2.00000 53 -12.6104 2.00000 54 -12.6104 2.00000 55 -11.9015 2.00000 56 -11.9015 2.00000 57 -11.6275 2.00000 58 -11.6275 2.00000 59 -11.4720 2.00000 60 -11.4720 2.00000 61 -11.2840 2.00000 62 -11.2840 2.00000 63 -10.8923 2.00000 64 -10.8923 2.00000 65 -10.7631 2.00000 66 -10.7631 2.00000 67 -10.7357 2.00000 68 -10.7357 2.00000 69 -10.5720 2.00000 70 -10.5720 2.00000 71 -10.2723 2.00000 72 -10.2723 2.00000 73 -10.0833 2.00000 74 -10.0833 2.00000 75 -10.0158 2.00000 76 -10.0158 2.00000 77 -9.8273 2.00000 78 -9.8273 2.00000 79 -9.7188 2.00000 80 -9.7188 2.00000 81 -9.6922 2.00000 82 -9.6922 2.00000 83 -9.5726 2.00000 84 -9.5726 2.00000 85 -8.9888 2.00000 86 -8.9888 2.00000 87 -8.6945 2.00000 88 -8.6945 2.00000 89 -8.5094 2.00000 90 -8.5094 2.00000 91 -8.4403 2.00000 92 -8.4403 2.00000 93 -8.3227 2.00000 94 -8.3227 2.00000 95 -8.1404 2.00000 96 -8.1404 2.00000 97 -8.0717 2.00000 98 -8.0717 2.00000 99 -8.0091 2.00000 100 -8.0091 2.00000 101 -7.9345 2.00000 102 -7.9345 2.00000 103 -7.8376 2.00000 104 -7.8376 2.00000 105 -7.7470 2.00000 106 -7.7470 2.00000 107 -7.7195 2.00000 108 -7.7195 2.00000 109 -7.5521 2.00000 110 -7.5521 2.00000 111 -7.4659 2.00000 112 -7.4659 2.00000 113 -7.4260 2.00000 114 -7.4260 2.00000 115 -7.0726 2.00000 116 -7.0726 2.00000 117 -6.8674 2.00000 118 -6.8674 2.00000 119 -6.6957 2.00000 120 -6.6957 2.00000 121 -6.6678 2.00000 122 -6.6678 2.00000 123 -6.4297 2.00000 124 -6.4297 2.00000 125 -6.2949 2.00000 126 -6.2949 2.00000 127 -6.1945 2.00000 128 -6.1945 2.00000 129 -6.1426 2.00000 130 -6.1426 2.00000 131 -6.0003 2.00000 132 -6.0003 2.00000 133 -5.3080 2.00000 134 -5.3080 2.00000 135 -5.2347 2.00000 136 -5.2347 2.00000 137 -4.9949 2.00000 138 -4.9949 2.00000 139 -4.7868 2.00000 140 -4.7868 2.00000 141 -4.4721 2.00000 142 -4.4721 2.00000 143 -4.3172 2.00000 144 -4.3172 2.00000 145 -4.2453 2.00000 146 -4.2453 2.00000 147 -3.9235 2.00000 148 -3.9235 2.00000 149 -3.7600 2.00000 150 -3.7600 2.00000 151 -3.7058 2.00000 152 -3.7058 2.00000 153 -3.4850 2.00000 154 -3.4850 2.00000 155 -2.4074 2.00000 156 -2.4074 2.00000 157 -2.1872 2.00000 158 -2.1872 2.00000 159 -1.9284 2.00000 160 -1.9284 2.00000 161 -1.0992 0.00000 162 -1.0992 0.00000 163 0.4101 0.00000 164 0.4101 0.00000 165 1.2308 0.00000 166 1.2308 0.00000 167 1.5810 0.00000 168 1.5810 0.00000 169 1.8869 0.00000 170 1.8869 0.00000 171 2.1548 0.00000 172 2.1548 0.00000 173 2.4683 0.00000 174 2.4683 0.00000 175 2.6543 0.00000 176 2.6543 0.00000 177 2.9041 0.00000 178 2.9041 0.00000 179 3.0293 0.00000 180 3.0293 0.00000 181 3.1177 0.00000 182 3.1177 0.00000 183 3.2454 0.00000 184 3.2454 0.00000 185 3.4037 0.00000 186 3.4037 0.00000 187 3.5951 0.00000 188 3.5951 0.00000 189 3.7452 0.00000 190 3.7452 0.00000 191 3.9489 0.00000 192 3.9489 0.00000 193 4.2839 0.00000 194 4.2839 0.00000 195 4.4073 0.00000 196 4.4073 0.00000 197 4.4975 0.00000 198 4.4975 0.00000 199 4.6078 0.00000 200 4.6078 0.00000 201 4.7639 0.00000 202 4.7639 0.00000 203 4.9583 0.00000 204 4.9583 0.00000 205 4.9954 0.00000 206 4.9954 0.00000 207 5.1868 0.00000 208 5.1868 0.00000 209 5.2027 0.00000 210 5.2027 0.00000 211 5.4322 0.00000 212 5.4322 0.00000 213 5.5449 0.00000 214 5.5449 0.00000 215 5.6194 0.00000 216 5.6194 0.00000 217 5.6927 0.00000 218 5.6927 0.00000 219 5.8227 0.00000 220 5.8227 0.00000 221 5.9132 0.00000 222 5.9132 0.00000 223 5.9509 0.00000 224 5.9509 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5034 2.00000 2 -28.5030 2.00000 3 -26.3585 2.00000 4 -26.3561 2.00000 5 -25.6576 2.00000 6 -25.6406 2.00000 7 -25.5540 2.00000 8 -25.5431 2.00000 9 -25.2081 2.00000 10 -25.1852 2.00000 11 -25.0866 2.00000 12 -25.0749 2.00000 13 -24.6662 2.00000 14 -24.6647 2.00000 15 -24.4163 2.00000 16 -24.4150 2.00000 17 -24.4132 2.00000 18 -24.4028 2.00000 19 -24.1857 2.00000 20 -24.1856 2.00000 21 -24.0682 2.00000 22 -24.0641 2.00000 23 -23.3008 2.00000 24 -23.2865 2.00000 25 -23.1218 2.00000 26 -23.1193 2.00000 27 -22.1519 2.00000 28 -22.1481 2.00000 29 -21.8630 2.00000 30 -21.8517 2.00000 31 -21.5544 2.00000 32 -21.5219 2.00000 33 -21.2726 2.00000 34 -21.2161 2.00000 35 -20.3455 2.00000 36 -20.3124 2.00000 37 -20.2718 2.00000 38 -20.2713 2.00000 39 -20.0729 2.00000 40 -20.0213 2.00000 41 -14.7573 2.00000 42 -14.7103 2.00000 43 -14.2243 2.00000 44 -14.2063 2.00000 45 -13.7186 2.00000 46 -13.7126 2.00000 47 -13.4042 2.00000 48 -13.3386 2.00000 49 -13.0741 2.00000 50 -13.0321 2.00000 51 -12.7991 2.00000 52 -12.7244 2.00000 53 -12.5411 2.00000 54 -12.5305 2.00000 55 -11.8493 2.00000 56 -11.7623 2.00000 57 -11.6703 2.00000 58 -11.6406 2.00000 59 -11.4309 2.00000 60 -11.3162 2.00000 61 -11.2879 2.00000 62 -11.1268 2.00000 63 -10.9628 2.00000 64 -10.8682 2.00000 65 -10.7965 2.00000 66 -10.7849 2.00000 67 -10.7269 2.00000 68 -10.6520 2.00000 69 -10.5976 2.00000 70 -10.4470 2.00000 71 -10.2261 2.00000 72 -10.2133 2.00000 73 -10.0768 2.00000 74 -10.0711 2.00000 75 -10.0204 2.00000 76 -9.9799 2.00000 77 -9.9692 2.00000 78 -9.9279 2.00000 79 -9.7228 2.00000 80 -9.6804 2.00000 81 -9.6696 2.00000 82 -9.6659 2.00000 83 -9.5511 2.00000 84 -9.5351 2.00000 85 -9.0678 2.00000 86 -9.0112 2.00000 87 -8.7461 2.00000 88 -8.7310 2.00000 89 -8.6098 2.00000 90 -8.5539 2.00000 91 -8.3925 2.00000 92 -8.3754 2.00000 93 -8.2839 2.00000 94 -8.2691 2.00000 95 -8.1566 2.00000 96 -8.1544 2.00000 97 -8.0976 2.00000 98 -8.0841 2.00000 99 -8.0326 2.00000 100 -8.0273 2.00000 101 -7.9729 2.00000 102 -7.9590 2.00000 103 -7.8756 2.00000 104 -7.8389 2.00000 105 -7.7645 2.00000 106 -7.7423 2.00000 107 -7.6589 2.00000 108 -7.6502 2.00000 109 -7.5692 2.00000 110 -7.5428 2.00000 111 -7.5368 2.00000 112 -7.4492 2.00000 113 -7.4312 2.00000 114 -7.3816 2.00000 115 -7.1604 2.00000 116 -7.0267 2.00000 117 -6.9639 2.00000 118 -6.7501 2.00000 119 -6.7209 2.00000 120 -6.7102 2.00000 121 -6.6558 2.00000 122 -6.6408 2.00000 123 -6.4545 2.00000 124 -6.3696 2.00000 125 -6.3413 2.00000 126 -6.2718 2.00000 127 -6.2532 2.00000 128 -6.2107 2.00000 129 -6.1682 2.00000 130 -6.1550 2.00000 131 -6.0704 2.00000 132 -6.0571 2.00000 133 -5.3919 2.00000 134 -5.3108 2.00000 135 -5.2796 2.00000 136 -5.1771 2.00000 137 -4.9986 2.00000 138 -4.9208 2.00000 139 -4.8235 2.00000 140 -4.8211 2.00000 141 -4.5254 2.00000 142 -4.4114 2.00000 143 -4.3766 2.00000 144 -4.3192 2.00000 145 -4.2390 2.00000 146 -4.2214 2.00000 147 -3.9334 2.00000 148 -3.9192 2.00000 149 -3.8164 2.00000 150 -3.7286 2.00000 151 -3.6985 2.00000 152 -3.6973 2.00000 153 -3.4965 2.00000 154 -3.4455 2.00000 155 -2.4264 2.00000 156 -2.3887 2.00000 157 -2.2179 2.00000 158 -2.1446 2.00000 159 -1.9371 2.00000 160 -1.9190 2.00000 161 -0.9095 0.00000 162 -0.7544 0.00000 163 0.2041 0.00000 164 0.3184 0.00000 165 0.9170 0.00000 166 1.0816 0.00000 167 1.5548 0.00000 168 1.6907 0.00000 169 2.0608 0.00000 170 2.1004 0.00000 171 2.1079 0.00000 172 2.2943 0.00000 173 2.4902 0.00000 174 2.5450 0.00000 175 2.6482 0.00000 176 2.6854 0.00000 177 2.8514 0.00000 178 2.9140 0.00000 179 2.9956 0.00000 180 3.1236 0.00000 181 3.1573 0.00000 182 3.1700 0.00000 183 3.2519 0.00000 184 3.2670 0.00000 185 3.3452 0.00000 186 3.4254 0.00000 187 3.6060 0.00000 188 3.6334 0.00000 189 3.7063 0.00000 190 3.7264 0.00000 191 3.8830 0.00000 192 3.9116 0.00000 193 4.1717 0.00000 194 4.1734 0.00000 195 4.3324 0.00000 196 4.3965 0.00000 197 4.4761 0.00000 198 4.4919 0.00000 199 4.6589 0.00000 200 4.6933 0.00000 201 4.8005 0.00000 202 4.8334 0.00000 203 4.8592 0.00000 204 4.9782 0.00000 205 5.0117 0.00000 206 5.0223 0.00000 207 5.0585 0.00000 208 5.1974 0.00000 209 5.2634 0.00000 210 5.3568 0.00000 211 5.4080 0.00000 212 5.4946 0.00000 213 5.5849 0.00000 214 5.5979 0.00000 215 5.6558 0.00000 216 5.6598 0.00000 217 5.6866 0.00000 218 5.7338 0.00000 219 5.7812 0.00000 220 5.8359 0.00000 221 5.8848 0.00000 222 5.8896 0.00000 223 5.9358 0.00000 224 6.0159 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.971 -0.004 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.004 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.011 -0.001 0.002 10.345 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.008 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289202 Edisp (eV): -5.31006 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78665.48173 79054.87796-85574.10576 -394.14971 386.80156 322.98357 Hartree 83443.22245 83779.13561-77816.71362 -201.75231 190.63192 187.78552 E(xc) -1470.72246 -1470.13867 -1473.82288 -0.92174 1.02616 0.88464 Local ************************159025.94650 559.93794 -539.06661 -483.70902 n-local -842.96828 -835.68810 -856.94429 -3.07318 0.74038 1.00507 augment 207.12174 208.92324 219.94987 2.30825 -2.48768 -1.65518 Kinetic 6068.12093 6080.85499 6265.44854 38.24287 -37.38235 -28.39019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70412 -6.44027 -5.83586 0.07644 -0.13083 -0.00700 ------------------------------------------------------------------------------------- Total 3.43198 1.20081 -3.33883 0.66857 0.13254 -1.10259 in kB 2.96249 1.03654 -2.88209 0.57711 0.11441 -0.95176 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.324E+01 0.156E+01 0.145E+03 -.268E+01 -.103E+01 -.147E+03 -.549E+00 -.565E+00 0.148E+01 0.569E-03 -.203E-03 0.203E-02 0.324E+01 0.156E+01 0.145E+03 -.268E+01 -.103E+01 -.147E+03 -.549E+00 -.565E+00 0.148E+01 0.569E-03 -.203E-03 0.203E-02 -.113E+00 0.612E+00 -.279E+03 -.139E+00 -.122E+01 0.278E+03 0.248E+00 0.601E+00 0.108E+01 0.843E-04 -.175E-03 -.137E-02 -.113E+00 0.612E+00 -.279E+03 -.139E+00 -.122E+01 0.278E+03 0.248E+00 0.601E+00 0.108E+01 0.843E-04 -.175E-03 -.137E-02 -.104E+02 -.705E+01 -.289E+03 0.902E+01 0.855E+01 0.283E+03 0.139E+01 -.150E+01 0.592E+01 -.201E-02 -.196E-02 -.491E-02 0.542E+01 0.352E+01 0.992E+03 -.661E+01 -.631E+01 -.998E+03 0.120E+01 0.280E+01 0.611E+01 -.359E-03 0.509E-03 0.854E-02 -.104E+02 -.705E+01 -.289E+03 0.902E+01 0.855E+01 0.283E+03 0.139E+01 -.150E+01 0.592E+01 -.201E-02 -.196E-02 -.491E-02 0.542E+01 0.352E+01 0.992E+03 -.661E+01 -.631E+01 -.998E+03 0.120E+01 0.280E+01 0.611E+01 -.359E-03 0.509E-03 0.854E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.110E-01 -.387E-02 -.888E-02 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.132E-02 -.607E-02 0.127E-01 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.356E+02 0.220E+02 0.991E+01 0.110E-01 -.387E-02 -.888E-02 0.214E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.255E+02 0.186E+02 -.132E-02 -.607E-02 0.127E-01 -.152E+02 -.896E+02 -.858E+03 0.171E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.304E+02 0.459E-02 0.290E-02 -.713E-02 -.153E+02 0.234E+03 0.125E+04 0.185E+02 -.276E+03 -.128E+04 -.317E+01 0.421E+02 0.330E+02 -.139E-02 -.131E-01 -.395E-02 -.152E+02 -.896E+02 -.858E+03 0.171E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.304E+02 0.459E-02 0.290E-02 -.713E-02 -.153E+02 0.234E+03 0.125E+04 0.185E+02 -.276E+03 -.128E+04 -.317E+01 0.421E+02 0.330E+02 -.139E-02 -.131E-01 -.395E-02 0.736E+01 -.202E+03 0.358E+02 -.979E+01 0.243E+03 -.667E+02 0.246E+01 -.408E+02 0.309E+02 -.583E-02 0.672E-03 -.905E-02 0.603E+02 0.981E+02 0.479E+03 -.651E+02 -.111E+03 -.450E+03 0.478E+01 0.131E+02 -.294E+02 -.672E-02 -.280E-02 0.228E-01 0.736E+01 -.202E+03 0.358E+02 -.979E+01 0.243E+03 -.667E+02 0.246E+01 -.408E+02 0.309E+02 -.583E-02 0.672E-03 -.905E-02 0.603E+02 0.981E+02 0.479E+03 -.651E+02 -.111E+03 -.450E+03 0.478E+01 0.131E+02 -.294E+02 -.672E-02 -.280E-02 0.228E-01 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 0.456E-02 0.639E-02 -.408E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.716E+01 -.123E-01 0.227E-02 0.830E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 0.456E-02 0.639E-02 -.408E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.716E+01 -.123E-01 0.227E-02 0.830E-02 -.478E+01 -.159E+02 0.194E+03 -.109E+02 0.965E+01 -.228E+03 0.157E+02 0.624E+01 0.345E+02 -.217E-02 -.497E-02 0.317E-02 0.159E+02 0.296E+02 0.594E+03 -.673E+01 -.408E+02 -.567E+03 -.916E+01 0.113E+02 -.267E+02 -.177E-02 -.697E-02 0.291E-02 -.478E+01 -.159E+02 0.194E+03 -.109E+02 0.965E+01 -.228E+03 0.157E+02 0.624E+01 0.345E+02 -.217E-02 -.497E-02 0.317E-02 0.159E+02 0.296E+02 0.594E+03 -.673E+01 -.408E+02 -.567E+03 -.916E+01 0.113E+02 -.267E+02 -.177E-02 -.697E-02 0.291E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.936E+01 -.190E+02 0.224E-02 0.177E-01 0.311E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 -.611E-02 -.246E-02 0.574E-02 -.374E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.936E+01 -.190E+02 0.224E-02 0.177E-01 0.311E-02 0.443E+02 -.550E+02 0.730E+03 -.668E+02 0.618E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 -.611E-02 -.246E-02 0.574E-02 0.551E+02 -.289E+02 0.169E+03 -.754E+02 0.377E+02 -.138E+03 0.203E+02 -.880E+01 -.315E+02 0.131E-02 0.705E-02 0.496E-02 -.580E+02 -.905E+01 0.521E+03 0.445E+02 -.387E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 0.136E-02 0.943E-03 0.647E-02 0.551E+02 -.289E+02 0.169E+03 -.754E+02 0.377E+02 -.138E+03 0.203E+02 -.880E+01 -.315E+02 0.131E-02 0.705E-02 0.496E-02 -.580E+02 -.905E+01 0.521E+03 0.445E+02 -.387E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 0.136E-02 0.943E-03 0.647E-02 0.363E+01 -.750E+01 -.755E+03 -.211E+02 0.921E+01 0.783E+03 0.175E+02 -.172E+01 -.282E+02 0.136E-02 -.167E-02 -.509E-02 0.316E+02 0.763E+01 -.108E+04 -.526E+02 0.873E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 -.114E-03 -.618E-02 0.365E-02 0.363E+01 -.750E+01 -.755E+03 -.211E+02 0.921E+01 0.783E+03 0.175E+02 -.172E+01 -.282E+02 0.136E-02 -.167E-02 -.509E-02 0.316E+02 0.763E+01 -.108E+04 -.526E+02 0.873E+01 0.111E+04 0.210E+02 -.163E+02 -.277E+02 -.114E-03 -.618E-02 0.365E-02 0.238E+01 0.128E+01 -.787E+03 0.141E+02 0.128E+01 0.814E+03 -.165E+02 -.255E+01 -.268E+02 0.377E-02 0.324E-02 -.469E-02 -.332E+02 0.971E+01 -.108E+04 0.553E+02 0.760E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 0.599E-02 -.558E-02 -.230E-02 0.238E+01 0.128E+01 -.787E+03 0.141E+02 0.128E+01 0.814E+03 -.165E+02 -.255E+01 -.268E+02 0.377E-02 0.324E-02 -.469E-02 -.332E+02 0.971E+01 -.108E+04 0.553E+02 0.760E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 0.599E-02 -.558E-02 -.230E-02 -.297E+02 -.336E+02 -.110E+04 0.546E+02 0.392E+02 0.106E+04 -.249E+02 -.560E+01 0.335E+02 0.233E-02 -.250E-02 -.195E-02 0.615E+01 -.936E+01 -.396E+03 -.497E+01 0.246E+02 0.420E+03 -.119E+01 -.152E+02 -.248E+02 0.758E-03 -.112E-01 -.115E-02 -.297E+02 -.336E+02 -.110E+04 0.546E+02 0.392E+02 0.106E+04 -.249E+02 -.560E+01 0.335E+02 0.233E-02 -.250E-02 -.195E-02 0.615E+01 -.936E+01 -.396E+03 -.497E+01 0.246E+02 0.420E+03 -.119E+01 -.152E+02 -.248E+02 0.758E-03 -.112E-01 -.115E-02 0.897E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.642E+01 -.506E+01 -.192E-03 -.702E-04 0.254E-03 0.144E+01 0.120E+02 0.173E+03 0.299E+00 -.149E+02 -.178E+03 -.173E+01 0.289E+01 0.453E+01 -.543E-03 0.132E-03 0.192E-02 0.897E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.642E+01 -.506E+01 -.192E-03 -.702E-04 0.254E-03 0.144E+01 0.120E+02 0.173E+03 0.299E+00 -.149E+02 -.178E+03 -.173E+01 0.289E+01 0.453E+01 -.543E-03 0.132E-03 0.192E-02 -.499E+02 0.315E+02 -.383E+01 0.562E+02 -.359E+02 0.706E+01 -.620E+01 0.446E+01 -.320E+01 -.452E-03 -.121E-03 -.411E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.222E+01 -.665E-03 -.568E-05 0.103E-02 -.499E+02 0.315E+02 -.383E+01 0.562E+02 -.359E+02 0.706E+01 -.620E+01 0.446E+01 -.320E+01 -.452E-03 -.121E-03 -.411E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.286E+02 -.137E+03 0.540E+01 -.504E+01 0.222E+01 -.665E-03 -.568E-05 0.103E-02 0.568E+02 0.511E+02 0.544E+02 -.629E+02 -.562E+02 -.570E+02 0.613E+01 0.504E+01 0.260E+01 -.697E-03 0.610E-03 0.237E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.254E+00 0.487E-03 0.349E-03 0.147E-02 0.568E+02 0.511E+02 0.544E+02 -.629E+02 -.562E+02 -.570E+02 0.613E+01 0.504E+01 0.260E+01 -.697E-03 0.610E-03 0.237E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.254E+00 0.487E-03 0.349E-03 0.147E-02 0.248E+02 -.580E+02 0.234E+02 -.277E+02 0.653E+02 -.241E+02 0.288E+01 -.731E+01 0.704E+00 0.217E-03 0.361E-03 0.297E-03 -.853E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.477E+01 -.453E-03 0.463E-03 0.154E-02 0.248E+02 -.580E+02 0.234E+02 -.277E+02 0.653E+02 -.241E+02 0.288E+01 -.731E+01 0.704E+00 0.217E-03 0.361E-03 0.297E-03 -.853E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.554E+00 0.543E+01 0.477E+01 -.453E-03 0.463E-03 0.154E-02 -.676E+02 -.201E+02 0.753E+02 0.748E+02 0.217E+02 -.785E+02 -.716E+01 -.156E+01 0.321E+01 -.484E-03 0.369E-03 0.103E-02 0.130E+01 -.225E+01 0.162E+03 -.471E+01 0.279E+01 -.167E+03 0.342E+01 -.525E+00 0.473E+01 0.114E-03 -.158E-04 0.172E-02 -.676E+02 -.201E+02 0.753E+02 0.748E+02 0.217E+02 -.785E+02 -.716E+01 -.156E+01 0.321E+01 -.484E-03 0.369E-03 0.103E-02 0.130E+01 -.225E+01 0.162E+03 -.471E+01 0.279E+01 -.167E+03 0.342E+01 -.525E+00 0.473E+01 0.114E-03 -.158E-04 0.172E-02 0.300E+02 0.263E+02 0.821E+02 -.322E+02 -.302E+02 -.859E+02 0.219E+01 0.382E+01 0.383E+01 -.340E-03 -.328E-03 0.709E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 0.179E-03 0.127E-03 0.104E-02 0.300E+02 0.263E+02 0.821E+02 -.322E+02 -.302E+02 -.859E+02 0.219E+01 0.382E+01 0.383E+01 -.340E-03 -.328E-03 0.709E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 0.179E-03 0.127E-03 0.104E-02 0.328E+01 -.208E+02 -.396E+02 -.446E+01 0.251E+02 0.339E+02 0.120E+01 -.425E+01 0.572E+01 0.250E-03 0.104E-03 -.113E-02 0.155E+02 0.626E+02 -.149E+03 -.157E+02 -.699E+02 0.146E+03 0.286E+00 0.719E+01 0.246E+01 0.143E-03 0.860E-04 -.235E-03 0.328E+01 -.208E+02 -.396E+02 -.446E+01 0.251E+02 0.339E+02 0.120E+01 -.425E+01 0.572E+01 0.250E-03 0.104E-03 -.113E-02 0.155E+02 0.626E+02 -.149E+03 -.157E+02 -.699E+02 0.146E+03 0.286E+00 0.719E+01 0.246E+01 0.143E-03 0.860E-04 -.235E-03 -.487E+02 0.136E+02 -.104E+03 0.549E+02 -.175E+02 0.102E+03 -.618E+01 0.397E+01 0.139E+01 -.824E-04 0.207E-03 -.825E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.634E+01 -.247E+01 0.314E+01 -.516E-05 -.237E-03 -.130E-03 -.487E+02 0.136E+02 -.104E+03 0.549E+02 -.175E+02 0.102E+03 -.618E+01 0.397E+01 0.139E+01 -.824E-04 0.207E-03 -.825E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.634E+01 -.247E+01 0.314E+01 -.516E-05 -.237E-03 -.130E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.597E+01 0.397E+01 0.160E+01 -.129E-03 0.572E-04 -.841E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.318E+01 0.110E-03 -.265E-03 -.786E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.597E+01 0.397E+01 0.160E+01 -.129E-03 0.572E-04 -.841E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.318E+01 0.110E-03 -.265E-03 -.786E-03 -.347E+01 -.137E+02 -.491E+02 0.459E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.330E-03 0.142E-03 -.532E-03 -.129E+02 0.656E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.646E-01 0.746E+01 0.212E+01 0.533E-03 -.430E-04 -.443E-03 -.347E+01 -.137E+02 -.491E+02 0.459E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.330E-03 0.142E-03 -.532E-03 -.129E+02 0.656E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.646E-01 0.746E+01 0.212E+01 0.533E-03 -.430E-04 -.443E-03 0.612E+02 -.528E+02 -.211E+03 -.674E+02 0.581E+02 0.213E+03 0.620E+01 -.527E+01 -.228E+01 0.695E-05 -.297E-03 -.196E-03 0.383E+02 0.109E+02 -.388E+01 -.450E+02 -.125E+02 -.160E+00 0.663E+01 0.162E+01 0.402E+01 -.157E-03 -.935E-03 -.508E-03 0.612E+02 -.528E+02 -.211E+03 -.674E+02 0.581E+02 0.213E+03 0.620E+01 -.527E+01 -.228E+01 0.695E-05 -.297E-03 -.196E-03 0.383E+02 0.109E+02 -.388E+01 -.450E+02 -.125E+02 -.160E+00 0.663E+01 0.162E+01 0.402E+01 -.157E-03 -.935E-03 -.508E-03 -.133E+02 0.531E+02 -.245E+03 0.146E+02 -.588E+02 0.251E+03 -.135E+01 0.575E+01 -.605E+01 0.453E-03 -.257E-03 -.350E-03 -.332E+02 0.218E+02 -.597E+01 0.395E+02 -.245E+02 0.206E+01 -.634E+01 0.266E+01 0.388E+01 -.151E-03 -.372E-03 -.516E-03 -.133E+02 0.531E+02 -.245E+03 0.146E+02 -.588E+02 0.251E+03 -.135E+01 0.575E+01 -.605E+01 0.453E-03 -.257E-03 -.350E-03 -.332E+02 0.218E+02 -.597E+01 0.395E+02 -.245E+02 0.206E+01 -.634E+01 0.266E+01 0.388E+01 -.151E-03 -.372E-03 -.516E-03 ----------------------------------------------------------------------------------------------- -.384E+01 0.384E+02 0.152E+03 0.441E-12 0.586E-12 -.291E-12 0.384E+01 -.383E+02 -.152E+03 -.333E-02 -.562E-01 0.690E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23534 -0.11419 15.13267 0.004847 -0.020787 0.002676 3.36989 4.83611 15.13267 0.004847 -0.020787 0.002676 6.95786 9.13610 21.22959 -0.006165 -0.018586 -0.009064 3.35263 4.18580 21.22959 -0.006165 -0.018586 -0.009064 3.26019 8.19718 19.00936 -0.017437 -0.012141 -0.014348 3.80351 1.50882 12.62301 0.008018 0.005187 0.006108 6.86542 3.24688 19.00936 -0.017437 -0.012141 -0.014348 0.19828 6.45912 12.62301 0.008018 0.005187 0.006108 0.89833 2.45617 18.78682 -0.018541 0.019659 0.001295 6.30646 7.39047 12.30417 -0.020341 0.000968 -0.017668 4.50357 7.40646 18.78682 -0.018541 0.019659 0.001295 2.70122 2.44017 12.30417 -0.020341 0.000968 -0.017668 3.34544 8.75073 20.47823 0.010730 0.001373 -0.004811 3.89252 0.35007 11.76890 -0.003675 0.014149 0.026226 6.95068 3.80044 20.47823 0.010730 0.001373 -0.004811 0.28729 5.30037 11.76890 -0.003675 0.014149 0.026226 3.12269 9.33866 18.13372 0.014443 0.003952 0.008142 3.56219 0.99282 14.09583 0.001630 -0.017849 -0.025105 6.72793 4.38836 18.13372 0.014443 0.003952 0.008142 -0.04304 5.94311 14.09583 0.001630 -0.017849 -0.025105 2.09661 7.28042 18.96145 -0.009007 -0.022493 -0.000776 5.10068 2.28254 12.69616 0.038201 -0.006110 0.001402 5.70184 2.33013 18.96145 -0.009007 -0.022493 -0.000776 1.49545 7.23284 12.69616 0.038201 -0.006110 0.001402 1.11469 0.60067 16.57760 0.003271 0.002712 -0.008271 5.41957 8.79392 14.20610 -0.002726 0.001990 -0.018323 4.71993 5.55096 16.57760 0.003271 0.002712 -0.008271 1.81434 3.84363 14.20610 -0.002726 0.001990 -0.018323 1.84824 5.19020 16.62752 -0.004405 -0.004103 0.007328 4.88852 4.59258 13.89084 -0.005989 0.007064 -0.001858 5.45348 0.23990 16.62752 -0.004405 -0.004103 0.007328 1.28328 9.54287 13.89084 -0.005989 0.007064 -0.001858 0.51668 7.71384 15.87527 -0.005042 -0.002764 0.010286 6.70651 1.89254 14.62700 0.005357 -0.011002 -0.002770 4.12192 2.76354 15.87527 -0.005042 -0.002764 0.010286 3.10128 6.84284 14.62700 0.005357 -0.011002 -0.002770 1.27983 0.58257 20.65236 -0.004133 -0.028503 -0.008182 1.27034 7.88789 22.00772 -0.007181 0.014028 -0.005497 4.88506 5.53286 20.65236 -0.004133 -0.028503 -0.008182 4.87557 2.93759 22.00772 -0.007181 0.014028 -0.005497 1.78348 5.50935 20.78006 -0.001276 -0.008268 -0.011476 1.85116 2.90896 21.97836 0.000188 0.001790 0.003158 5.38871 0.55905 20.78006 -0.001276 -0.008268 -0.011476 5.45639 7.85926 21.97836 0.000188 0.001790 0.003158 3.44786 5.10899 23.16174 -0.001058 0.004454 -0.000971 3.31744 3.36847 19.40437 -0.005064 0.005860 -0.007426 7.05310 0.15869 23.16174 -0.001058 0.004454 -0.000971 6.92267 8.31877 19.40437 -0.005064 0.005860 -0.007426 0.93561 1.34039 17.18467 0.003422 -0.000506 0.000996 5.74517 8.25999 13.36921 0.014053 -0.004436 0.011725 4.54084 6.29068 17.18467 0.003422 -0.000506 0.000996 2.13994 3.30969 13.36921 0.014053 -0.004436 0.011725 1.84359 0.08674 16.97521 0.001198 0.007989 0.001233 4.73068 9.44524 13.91140 0.001050 0.001262 0.010647 5.44882 5.03703 16.97521 0.001198 0.007989 0.001233 1.12545 4.49494 13.91140 0.001050 0.001262 0.010647 1.12112 4.61692 16.32094 0.004292 -0.006958 -0.004654 5.73859 5.12262 13.91836 0.006648 -0.002137 0.000560 4.72636 9.56721 16.32094 0.004292 -0.006958 -0.004654 2.13335 0.17233 13.91836 0.006648 -0.002137 0.000560 1.47117 6.09954 16.52873 -0.004284 -0.000461 0.004771 4.97918 3.83426 13.24081 0.007016 0.005510 0.006295 5.07641 1.14925 16.52873 -0.004284 -0.000461 0.004771 1.37394 8.78455 13.24081 0.007016 0.005510 0.006295 1.39894 7.90077 15.47674 0.011088 -0.004166 0.003116 6.10143 1.99706 13.78851 -0.007639 0.008798 0.000490 5.00417 2.95048 15.47674 0.011088 -0.004166 0.003116 2.49620 6.94735 13.78851 -0.007639 0.008798 0.000490 0.15667 7.03187 15.17256 0.013113 0.000648 0.004400 0.32593 2.37575 14.41683 0.011122 0.007393 0.003188 3.76190 2.08158 15.17256 0.013113 0.000648 0.004400 3.93117 7.32604 14.41683 0.011122 0.007393 0.003188 1.12100 1.17075 19.85181 0.004585 0.014304 0.010285 1.24131 6.95122 21.67354 -0.009148 -0.007490 -0.003859 4.72623 6.12104 19.85181 0.004585 0.014304 0.010285 4.84654 2.00093 21.67354 -0.009148 -0.007490 -0.003859 2.10124 0.05312 20.45412 -0.003134 0.015500 0.005982 2.11235 8.20727 21.57742 -0.008709 -0.002287 -0.005459 5.70648 5.00342 20.45412 -0.003134 0.015500 0.005982 5.71758 3.25698 21.57742 -0.008709 -0.002287 -0.005459 0.97384 4.96751 20.55262 -0.001976 -0.001257 0.011568 1.00520 3.21071 21.55300 -0.005399 0.012901 0.000601 4.57908 0.01722 20.55262 -0.001976 -0.001257 0.011568 4.61043 8.16101 21.55300 -0.005399 0.012901 0.000601 1.95379 6.10789 19.96892 -0.005560 0.004164 0.001029 1.85548 1.95910 21.69410 0.003936 0.004884 -0.002441 5.55903 1.15759 19.96892 -0.005560 0.004164 0.001029 5.46071 6.90940 21.69410 0.003936 0.004884 -0.002441 2.72761 5.69761 23.44531 0.001935 0.006742 -0.009664 2.49623 3.15822 18.89971 -0.003102 0.005966 0.011965 6.33285 0.74732 23.44531 0.001935 0.006742 -0.009664 6.10147 8.10851 18.89971 -0.003102 0.005966 0.011965 -0.02628 -0.49215 23.87253 -0.012832 0.000541 0.000677 0.50023 7.98090 18.91457 0.003682 0.002516 0.006472 3.57895 4.45815 23.87253 -0.012832 0.000541 0.000677 4.10546 3.03060 18.91457 0.003682 0.002516 0.006472 ----------------------------------------------------------------------------------- total drift: -0.007371 -0.000573 -0.001186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7733113461 eV energy without entropy= -504.7733113432 energy(sigma->0) = -504.77331134 d Force = 0.4180449E-03[ 0.334E-03, 0.502E-03] d Energy = 0.4180610E-03-0.161E-07 d Force =-0.2850474E+01[-0.285E+01,-0.285E+01] d Ewald =-0.2850475E+01 0.760E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000418 1 .order -0.000418 -0.000502 -0.000334 (g-gl).g = 0.191E-02 g.g = 0.235E-02 gl.gl = 0.394E-02 g(Force) = 0.235E-02 g(Stress)= 0.000E+00 ortho = 0.123E-04 gamma = 0.48626 trial = 0.21285 opt step = 0.63883 (harmonic = 0.63883) maximal distance =0.00258413 next E = -504.773646 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7395157E-04 (-0.1701942E-01) number of electron 320.0000004 magnetization augmentation part 24.2954970 magnetization free energy = -0.499463189240E+03 energy without entropy= -0.499463189238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3503624E-03 (-0.4179541E-03) number of electron 320.0000004 magnetization augmentation part 24.2946797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 1.1225 free energy = -0.499463539603E+03 energy without entropy= -0.499463539600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3616399E-04 (-0.1226574E-04) number of electron 320.0000004 magnetization augmentation part 24.2952874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 1.0002 1.8624 free energy = -0.499463503439E+03 energy without entropy= -0.499463503436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5607682E-05 (-0.5149542E-05) number of electron 320.0000004 magnetization augmentation part 24.2952874 magnetization free energy = -0.499463497831E+03 energy without entropy= -0.499463497828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6290 2 -41.6290 3 -44.6098 4 -44.6098 5-100.0695 6 -96.0144 7-100.0695 8 -96.0144 9 -79.8459 10 -75.6699 11 -79.8459 12 -75.6699 13 -80.1678 14 -75.2918 15 -80.1678 16 -75.2918 17 -79.4006 18 -76.1687 19 -79.4006 20 -76.1687 21 -79.7484 22 -75.9139 23 -79.7484 24 -75.9139 25 -78.5512 26 -77.0741 27 -78.5512 28 -77.0741 29 -78.3914 30 -76.6526 31 -78.3914 32 -76.6526 33 -77.5378 34 -77.2855 35 -77.5378 36 -77.2855 37 -80.7464 38 -80.7447 39 -80.7464 40 -80.7447 41 -80.6944 42 -80.5390 43 -80.6944 44 -80.5390 45 -81.6598 46 -79.8856 47 -81.6598 48 -79.8856 49 -42.4897 50 -39.3627 51 -42.4897 52 -39.3627 53 -42.3281 54 -40.5016 55 -42.3281 56 -40.5016 57 -42.2884 58 -39.8370 59 -42.2884 60 -39.8370 61 -41.8185 62 -39.7504 63 -41.8185 64 -39.7504 65 -41.3628 66 -39.7247 67 -41.3628 68 -39.7247 69 -40.0207 70 -41.0035 71 -40.0207 72 -41.0035 73 -43.7563 74 -44.1710 75 -43.7563 76 -44.1710 77 -44.0982 78 -44.1491 79 -44.0982 80 -44.1491 81 -44.0116 82 -44.0722 83 -44.0116 84 -44.0722 85 -43.4333 86 -44.0136 87 -43.4333 88 -44.0136 89 -45.5185 90 -43.2719 91 -45.5185 92 -43.2719 93 -45.4825 94 -43.2300 95 -45.4825 96 -43.2300 E-fermi : -1.7110 XC(G=0): -4.2512 alpha+bet : -3.1374 Fermi energy: -1.7110252407 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5194 2.00000 2 -28.5015 2.00000 3 -26.3622 2.00000 4 -26.3533 2.00000 5 -25.7147 2.00000 6 -25.6215 2.00000 7 -25.5148 2.00000 8 -25.4343 2.00000 9 -25.4033 2.00000 10 -25.1776 2.00000 11 -25.0509 2.00000 12 -25.0062 2.00000 13 -24.6105 2.00000 14 -24.6024 2.00000 15 -24.4291 2.00000 16 -24.4069 2.00000 17 -24.3830 2.00000 18 -24.3624 2.00000 19 -24.3109 2.00000 20 -24.3004 2.00000 21 -24.1345 2.00000 22 -24.0297 2.00000 23 -23.3103 2.00000 24 -23.2868 2.00000 25 -23.1249 2.00000 26 -23.1234 2.00000 27 -22.1634 2.00000 28 -22.1628 2.00000 29 -21.8289 2.00000 30 -21.8211 2.00000 31 -21.6077 2.00000 32 -21.5244 2.00000 33 -21.3066 2.00000 34 -21.1949 2.00000 35 -20.3621 2.00000 36 -20.3056 2.00000 37 -20.2650 2.00000 38 -20.2343 2.00000 39 -20.1070 2.00000 40 -20.0258 2.00000 41 -14.8302 2.00000 42 -14.4342 2.00000 43 -14.2263 2.00000 44 -14.2036 2.00000 45 -13.8461 2.00000 46 -13.7214 2.00000 47 -13.4546 2.00000 48 -13.1236 2.00000 49 -12.9537 2.00000 50 -12.8351 2.00000 51 -12.8244 2.00000 52 -12.7934 2.00000 53 -12.5835 2.00000 54 -12.5564 2.00000 55 -12.0617 2.00000 56 -11.8461 2.00000 57 -11.7585 2.00000 58 -11.6219 2.00000 59 -11.5660 2.00000 60 -11.3343 2.00000 61 -11.3050 2.00000 62 -11.2156 2.00000 63 -11.0086 2.00000 64 -10.8214 2.00000 65 -10.8079 2.00000 66 -10.7306 2.00000 67 -10.6792 2.00000 68 -10.6779 2.00000 69 -10.5860 2.00000 70 -10.4556 2.00000 71 -10.4020 2.00000 72 -10.2157 2.00000 73 -10.1631 2.00000 74 -10.0520 2.00000 75 -10.0363 2.00000 76 -10.0179 2.00000 77 -9.9733 2.00000 78 -9.7674 2.00000 79 -9.7465 2.00000 80 -9.7414 2.00000 81 -9.7291 2.00000 82 -9.6145 2.00000 83 -9.5906 2.00000 84 -9.4826 2.00000 85 -9.1771 2.00000 86 -8.8749 2.00000 87 -8.7123 2.00000 88 -8.6900 2.00000 89 -8.5037 2.00000 90 -8.4873 2.00000 91 -8.4807 2.00000 92 -8.3566 2.00000 93 -8.3430 2.00000 94 -8.3153 2.00000 95 -8.1999 2.00000 96 -8.1449 2.00000 97 -8.0884 2.00000 98 -8.0656 2.00000 99 -7.9632 2.00000 100 -7.9613 2.00000 101 -7.8996 2.00000 102 -7.8937 2.00000 103 -7.8788 2.00000 104 -7.8337 2.00000 105 -7.8089 2.00000 106 -7.7954 2.00000 107 -7.7421 2.00000 108 -7.7326 2.00000 109 -7.7139 2.00000 110 -7.5101 2.00000 111 -7.4954 2.00000 112 -7.4588 2.00000 113 -7.4350 2.00000 114 -7.3053 2.00000 115 -7.1232 2.00000 116 -6.9305 2.00000 117 -6.8019 2.00000 118 -6.7735 2.00000 119 -6.7514 2.00000 120 -6.7043 2.00000 121 -6.7020 2.00000 122 -6.6675 2.00000 123 -6.4757 2.00000 124 -6.4747 2.00000 125 -6.3296 2.00000 126 -6.3195 2.00000 127 -6.2247 2.00000 128 -6.2177 2.00000 129 -6.1679 2.00000 130 -6.0394 2.00000 131 -6.0272 2.00000 132 -5.9686 2.00000 133 -5.3765 2.00000 134 -5.3012 2.00000 135 -5.2971 2.00000 136 -5.1917 2.00000 137 -5.0177 2.00000 138 -4.9536 2.00000 139 -4.8315 2.00000 140 -4.7574 2.00000 141 -4.4957 2.00000 142 -4.4745 2.00000 143 -4.4162 2.00000 144 -4.2726 2.00000 145 -4.2586 2.00000 146 -4.1412 2.00000 147 -3.9181 2.00000 148 -3.8926 2.00000 149 -3.7967 2.00000 150 -3.7857 2.00000 151 -3.6866 2.00000 152 -3.6682 2.00000 153 -3.5652 2.00000 154 -3.4250 2.00000 155 -2.4447 2.00000 156 -2.3825 2.00000 157 -2.2397 2.00000 158 -2.1354 2.00000 159 -1.9329 2.00000 160 -1.9071 2.00000 161 -1.5184 0.00000 162 -0.3135 0.00000 163 -0.0052 0.00000 164 0.3539 0.00000 165 1.0475 0.00000 166 1.2520 0.00000 167 1.4950 0.00000 168 1.8477 0.00000 169 1.9568 0.00000 170 1.9762 0.00000 171 1.9947 0.00000 172 2.2183 0.00000 173 2.4585 0.00000 174 2.5188 0.00000 175 2.6976 0.00000 176 2.7681 0.00000 177 2.8514 0.00000 178 2.9580 0.00000 179 2.9848 0.00000 180 3.0115 0.00000 181 3.0161 0.00000 182 3.1728 0.00000 183 3.1844 0.00000 184 3.2749 0.00000 185 3.3534 0.00000 186 3.4984 0.00000 187 3.5575 0.00000 188 3.7373 0.00000 189 3.7516 0.00000 190 3.7728 0.00000 191 3.8103 0.00000 192 3.9478 0.00000 193 4.1212 0.00000 194 4.1287 0.00000 195 4.1553 0.00000 196 4.2169 0.00000 197 4.2948 0.00000 198 4.4535 0.00000 199 4.4903 0.00000 200 4.6306 0.00000 201 4.7092 0.00000 202 4.9143 0.00000 203 4.9694 0.00000 204 5.0208 0.00000 205 5.1754 0.00000 206 5.2336 0.00000 207 5.2741 0.00000 208 5.2823 0.00000 209 5.3146 0.00000 210 5.3431 0.00000 211 5.4647 0.00000 212 5.4951 0.00000 213 5.5563 0.00000 214 5.5866 0.00000 215 5.6387 0.00000 216 5.6449 0.00000 217 5.7161 0.00000 218 5.7764 0.00000 219 5.8282 0.00000 220 5.8803 0.00000 221 5.8955 0.00000 222 5.9556 0.00000 223 5.9595 0.00000 224 6.0531 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5128 2.00000 2 -28.5038 2.00000 3 -26.3596 2.00000 4 -26.3551 2.00000 5 -25.6963 2.00000 6 -25.6515 2.00000 7 -25.4915 2.00000 8 -25.4530 2.00000 9 -25.3583 2.00000 10 -25.2457 2.00000 11 -25.0445 2.00000 12 -25.0232 2.00000 13 -24.6674 2.00000 14 -24.6544 2.00000 15 -24.4244 2.00000 16 -24.4220 2.00000 17 -24.4118 2.00000 18 -24.4097 2.00000 19 -24.2033 2.00000 20 -24.1709 2.00000 21 -24.1120 2.00000 22 -24.0338 2.00000 23 -23.3056 2.00000 24 -23.2936 2.00000 25 -23.1246 2.00000 26 -23.1239 2.00000 27 -22.1601 2.00000 28 -22.1595 2.00000 29 -21.8560 2.00000 30 -21.8549 2.00000 31 -21.5646 2.00000 32 -21.5222 2.00000 33 -21.2703 2.00000 34 -21.2177 2.00000 35 -20.3417 2.00000 36 -20.3091 2.00000 37 -20.2738 2.00000 38 -20.2623 2.00000 39 -20.0792 2.00000 40 -20.0391 2.00000 41 -14.8055 2.00000 42 -14.6297 2.00000 43 -14.2211 2.00000 44 -14.2092 2.00000 45 -13.8523 2.00000 46 -13.7738 2.00000 47 -13.3099 2.00000 48 -13.2583 2.00000 49 -13.0765 2.00000 50 -13.0116 2.00000 51 -12.7684 2.00000 52 -12.7369 2.00000 53 -12.5585 2.00000 54 -12.4944 2.00000 55 -11.9727 2.00000 56 -11.9190 2.00000 57 -11.5875 2.00000 58 -11.5137 2.00000 59 -11.4727 2.00000 60 -11.2792 2.00000 61 -11.2513 2.00000 62 -11.2146 2.00000 63 -10.9644 2.00000 64 -10.8465 2.00000 65 -10.8106 2.00000 66 -10.7596 2.00000 67 -10.7145 2.00000 68 -10.6373 2.00000 69 -10.5736 2.00000 70 -10.4779 2.00000 71 -10.2811 2.00000 72 -10.2083 2.00000 73 -10.1081 2.00000 74 -10.0666 2.00000 75 -10.0316 2.00000 76 -9.9901 2.00000 77 -9.9624 2.00000 78 -9.9618 2.00000 79 -9.7618 2.00000 80 -9.7469 2.00000 81 -9.6826 2.00000 82 -9.5749 2.00000 83 -9.5610 2.00000 84 -9.4604 2.00000 85 -9.1198 2.00000 86 -8.8763 2.00000 87 -8.8023 2.00000 88 -8.7063 2.00000 89 -8.5698 2.00000 90 -8.5468 2.00000 91 -8.3940 2.00000 92 -8.3648 2.00000 93 -8.3104 2.00000 94 -8.2768 2.00000 95 -8.1946 2.00000 96 -8.1156 2.00000 97 -8.0877 2.00000 98 -8.0705 2.00000 99 -8.0474 2.00000 100 -8.0260 2.00000 101 -8.0038 2.00000 102 -7.9661 2.00000 103 -7.9225 2.00000 104 -7.8211 2.00000 105 -7.8023 2.00000 106 -7.7495 2.00000 107 -7.7268 2.00000 108 -7.6979 2.00000 109 -7.6485 2.00000 110 -7.5202 2.00000 111 -7.4815 2.00000 112 -7.4728 2.00000 113 -7.4364 2.00000 114 -7.4259 2.00000 115 -7.0652 2.00000 116 -7.0247 2.00000 117 -6.8254 2.00000 118 -6.8104 2.00000 119 -6.7220 2.00000 120 -6.7030 2.00000 121 -6.6687 2.00000 122 -6.6205 2.00000 123 -6.4091 2.00000 124 -6.3956 2.00000 125 -6.3370 2.00000 126 -6.3251 2.00000 127 -6.2823 2.00000 128 -6.1924 2.00000 129 -6.1684 2.00000 130 -6.1567 2.00000 131 -6.0833 2.00000 132 -6.0610 2.00000 133 -5.3723 2.00000 134 -5.3374 2.00000 135 -5.2907 2.00000 136 -5.2048 2.00000 137 -4.9937 2.00000 138 -4.9562 2.00000 139 -4.8163 2.00000 140 -4.7854 2.00000 141 -4.4920 2.00000 142 -4.4887 2.00000 143 -4.3580 2.00000 144 -4.3020 2.00000 145 -4.2631 2.00000 146 -4.2173 2.00000 147 -3.9316 2.00000 148 -3.9245 2.00000 149 -3.7710 2.00000 150 -3.7587 2.00000 151 -3.6890 2.00000 152 -3.6882 2.00000 153 -3.5193 2.00000 154 -3.4498 2.00000 155 -2.4152 2.00000 156 -2.3857 2.00000 157 -2.2099 2.00000 158 -2.1583 2.00000 159 -1.9338 2.00000 160 -1.9217 2.00000 161 -1.1716 0.00000 162 -0.4597 0.00000 163 0.3402 0.00000 164 0.4155 0.00000 165 0.7669 0.00000 166 1.1505 0.00000 167 1.5276 0.00000 168 1.6076 0.00000 169 1.7830 0.00000 170 1.8640 0.00000 171 2.1876 0.00000 172 2.3523 0.00000 173 2.4591 0.00000 174 2.4896 0.00000 175 2.6017 0.00000 176 2.7272 0.00000 177 2.7721 0.00000 178 2.9238 0.00000 179 3.0720 0.00000 180 3.0938 0.00000 181 3.1504 0.00000 182 3.1629 0.00000 183 3.2956 0.00000 184 3.3720 0.00000 185 3.3875 0.00000 186 3.4768 0.00000 187 3.5329 0.00000 188 3.7153 0.00000 189 3.7666 0.00000 190 3.8282 0.00000 191 3.8922 0.00000 192 4.0476 0.00000 193 4.1766 0.00000 194 4.2055 0.00000 195 4.2623 0.00000 196 4.3697 0.00000 197 4.4696 0.00000 198 4.5167 0.00000 199 4.6007 0.00000 200 4.6477 0.00000 201 4.7932 0.00000 202 4.8093 0.00000 203 4.8858 0.00000 204 4.9758 0.00000 205 5.0007 0.00000 206 5.1133 0.00000 207 5.1159 0.00000 208 5.2042 0.00000 209 5.2892 0.00000 210 5.4108 0.00000 211 5.4169 0.00000 212 5.5065 0.00000 213 5.5187 0.00000 214 5.5429 0.00000 215 5.6161 0.00000 216 5.6336 0.00000 217 5.7425 0.00000 218 5.7841 0.00000 219 5.8072 0.00000 220 5.8377 0.00000 221 5.9118 0.00000 222 5.9334 0.00000 223 6.0057 0.00000 224 6.0166 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5105 2.00000 2 -28.5105 2.00000 3 -26.3577 2.00000 4 -26.3577 2.00000 5 -25.6625 2.00000 6 -25.6625 2.00000 7 -25.5305 2.00000 8 -25.5305 2.00000 9 -25.2095 2.00000 10 -25.2095 2.00000 11 -25.0645 2.00000 12 -25.0645 2.00000 13 -24.6047 2.00000 14 -24.6047 2.00000 15 -24.4181 2.00000 16 -24.4181 2.00000 17 -24.3724 2.00000 18 -24.3724 2.00000 19 -24.3064 2.00000 20 -24.3064 2.00000 21 -24.0774 2.00000 22 -24.0774 2.00000 23 -23.2990 2.00000 24 -23.2990 2.00000 25 -23.1243 2.00000 26 -23.1243 2.00000 27 -22.1631 2.00000 28 -22.1631 2.00000 29 -21.8264 2.00000 30 -21.8264 2.00000 31 -21.5638 2.00000 32 -21.5638 2.00000 33 -21.2552 2.00000 34 -21.2552 2.00000 35 -20.3294 2.00000 36 -20.3294 2.00000 37 -20.2494 2.00000 38 -20.2494 2.00000 39 -20.0674 2.00000 40 -20.0674 2.00000 41 -14.6843 2.00000 42 -14.6843 2.00000 43 -14.2156 2.00000 44 -14.2156 2.00000 45 -13.6114 2.00000 46 -13.6114 2.00000 47 -13.4212 2.00000 48 -13.4212 2.00000 49 -12.8991 2.00000 50 -12.8991 2.00000 51 -12.8104 2.00000 52 -12.8104 2.00000 53 -12.6106 2.00000 54 -12.6106 2.00000 55 -11.9034 2.00000 56 -11.9034 2.00000 57 -11.6310 2.00000 58 -11.6310 2.00000 59 -11.4744 2.00000 60 -11.4744 2.00000 61 -11.2854 2.00000 62 -11.2854 2.00000 63 -10.8942 2.00000 64 -10.8942 2.00000 65 -10.7662 2.00000 66 -10.7662 2.00000 67 -10.7372 2.00000 68 -10.7372 2.00000 69 -10.5733 2.00000 70 -10.5733 2.00000 71 -10.2747 2.00000 72 -10.2747 2.00000 73 -10.0850 2.00000 74 -10.0850 2.00000 75 -10.0196 2.00000 76 -10.0196 2.00000 77 -9.8286 2.00000 78 -9.8286 2.00000 79 -9.7214 2.00000 80 -9.7214 2.00000 81 -9.6938 2.00000 82 -9.6938 2.00000 83 -9.5748 2.00000 84 -9.5748 2.00000 85 -8.9913 2.00000 86 -8.9913 2.00000 87 -8.6980 2.00000 88 -8.6980 2.00000 89 -8.5114 2.00000 90 -8.5114 2.00000 91 -8.4430 2.00000 92 -8.4430 2.00000 93 -8.3237 2.00000 94 -8.3237 2.00000 95 -8.1424 2.00000 96 -8.1424 2.00000 97 -8.0741 2.00000 98 -8.0741 2.00000 99 -8.0117 2.00000 100 -8.0117 2.00000 101 -7.9377 2.00000 102 -7.9377 2.00000 103 -7.8397 2.00000 104 -7.8397 2.00000 105 -7.7490 2.00000 106 -7.7490 2.00000 107 -7.7221 2.00000 108 -7.7221 2.00000 109 -7.5536 2.00000 110 -7.5536 2.00000 111 -7.4668 2.00000 112 -7.4668 2.00000 113 -7.4300 2.00000 114 -7.4300 2.00000 115 -7.0756 2.00000 116 -7.0756 2.00000 117 -6.8705 2.00000 118 -6.8705 2.00000 119 -6.6986 2.00000 120 -6.6986 2.00000 121 -6.6675 2.00000 122 -6.6675 2.00000 123 -6.4320 2.00000 124 -6.4320 2.00000 125 -6.2982 2.00000 126 -6.2982 2.00000 127 -6.1963 2.00000 128 -6.1963 2.00000 129 -6.1447 2.00000 130 -6.1447 2.00000 131 -6.0046 2.00000 132 -6.0046 2.00000 133 -5.3138 2.00000 134 -5.3138 2.00000 135 -5.2368 2.00000 136 -5.2368 2.00000 137 -5.0014 2.00000 138 -5.0014 2.00000 139 -4.7882 2.00000 140 -4.7882 2.00000 141 -4.4733 2.00000 142 -4.4733 2.00000 143 -4.3200 2.00000 144 -4.3200 2.00000 145 -4.2484 2.00000 146 -4.2484 2.00000 147 -3.9219 2.00000 148 -3.9219 2.00000 149 -3.7594 2.00000 150 -3.7594 2.00000 151 -3.7070 2.00000 152 -3.7070 2.00000 153 -3.4879 2.00000 154 -3.4879 2.00000 155 -2.4051 2.00000 156 -2.4051 2.00000 157 -2.1871 2.00000 158 -2.1871 2.00000 159 -1.9259 2.00000 160 -1.9259 2.00000 161 -1.0989 0.00000 162 -1.0989 0.00000 163 0.4095 0.00000 164 0.4095 0.00000 165 1.2304 0.00000 166 1.2304 0.00000 167 1.5798 0.00000 168 1.5798 0.00000 169 1.8851 0.00000 170 1.8851 0.00000 171 2.1537 0.00000 172 2.1537 0.00000 173 2.4668 0.00000 174 2.4668 0.00000 175 2.6489 0.00000 176 2.6489 0.00000 177 2.9054 0.00000 178 2.9054 0.00000 179 3.0251 0.00000 180 3.0251 0.00000 181 3.1145 0.00000 182 3.1145 0.00000 183 3.2416 0.00000 184 3.2416 0.00000 185 3.4037 0.00000 186 3.4037 0.00000 187 3.5899 0.00000 188 3.5899 0.00000 189 3.7374 0.00000 190 3.7374 0.00000 191 3.9461 0.00000 192 3.9461 0.00000 193 4.2809 0.00000 194 4.2809 0.00000 195 4.4012 0.00000 196 4.4012 0.00000 197 4.4937 0.00000 198 4.4937 0.00000 199 4.6046 0.00000 200 4.6046 0.00000 201 4.7618 0.00000 202 4.7618 0.00000 203 4.9554 0.00000 204 4.9554 0.00000 205 4.9890 0.00000 206 4.9890 0.00000 207 5.1824 0.00000 208 5.1824 0.00000 209 5.1987 0.00000 210 5.1987 0.00000 211 5.4277 0.00000 212 5.4277 0.00000 213 5.5408 0.00000 214 5.5408 0.00000 215 5.6141 0.00000 216 5.6141 0.00000 217 5.6888 0.00000 218 5.6888 0.00000 219 5.8167 0.00000 220 5.8167 0.00000 221 5.9084 0.00000 222 5.9084 0.00000 223 5.9458 0.00000 224 5.9458 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5085 2.00000 2 -28.5080 2.00000 3 -26.3585 2.00000 4 -26.3560 2.00000 5 -25.6590 2.00000 6 -25.6413 2.00000 7 -25.5556 2.00000 8 -25.5444 2.00000 9 -25.2092 2.00000 10 -25.1862 2.00000 11 -25.0872 2.00000 12 -25.0754 2.00000 13 -24.6706 2.00000 14 -24.6699 2.00000 15 -24.4213 2.00000 16 -24.4177 2.00000 17 -24.4163 2.00000 18 -24.4077 2.00000 19 -24.1903 2.00000 20 -24.1886 2.00000 21 -24.0695 2.00000 22 -24.0635 2.00000 23 -23.3065 2.00000 24 -23.2923 2.00000 25 -23.1259 2.00000 26 -23.1234 2.00000 27 -22.1620 2.00000 28 -22.1578 2.00000 29 -21.8632 2.00000 30 -21.8528 2.00000 31 -21.5529 2.00000 32 -21.5201 2.00000 33 -21.2763 2.00000 34 -21.2202 2.00000 35 -20.3412 2.00000 36 -20.3132 2.00000 37 -20.2693 2.00000 38 -20.2634 2.00000 39 -20.0854 2.00000 40 -20.0326 2.00000 41 -14.7587 2.00000 42 -14.7120 2.00000 43 -14.2246 2.00000 44 -14.2067 2.00000 45 -13.7201 2.00000 46 -13.7141 2.00000 47 -13.4060 2.00000 48 -13.3414 2.00000 49 -13.0759 2.00000 50 -13.0342 2.00000 51 -12.8004 2.00000 52 -12.7243 2.00000 53 -12.5417 2.00000 54 -12.5300 2.00000 55 -11.8519 2.00000 56 -11.7646 2.00000 57 -11.6736 2.00000 58 -11.6429 2.00000 59 -11.4343 2.00000 60 -11.3174 2.00000 61 -11.2909 2.00000 62 -11.1292 2.00000 63 -10.9656 2.00000 64 -10.8685 2.00000 65 -10.7972 2.00000 66 -10.7871 2.00000 67 -10.7293 2.00000 68 -10.6555 2.00000 69 -10.5987 2.00000 70 -10.4480 2.00000 71 -10.2284 2.00000 72 -10.2152 2.00000 73 -10.0783 2.00000 74 -10.0735 2.00000 75 -10.0221 2.00000 76 -9.9833 2.00000 77 -9.9746 2.00000 78 -9.9296 2.00000 79 -9.7235 2.00000 80 -9.6826 2.00000 81 -9.6723 2.00000 82 -9.6664 2.00000 83 -9.5535 2.00000 84 -9.5378 2.00000 85 -9.0707 2.00000 86 -9.0139 2.00000 87 -8.7487 2.00000 88 -8.7342 2.00000 89 -8.6130 2.00000 90 -8.5576 2.00000 91 -8.3936 2.00000 92 -8.3760 2.00000 93 -8.2864 2.00000 94 -8.2717 2.00000 95 -8.1588 2.00000 96 -8.1566 2.00000 97 -8.1008 2.00000 98 -8.0863 2.00000 99 -8.0354 2.00000 100 -8.0296 2.00000 101 -7.9755 2.00000 102 -7.9624 2.00000 103 -7.8773 2.00000 104 -7.8417 2.00000 105 -7.7668 2.00000 106 -7.7437 2.00000 107 -7.6614 2.00000 108 -7.6523 2.00000 109 -7.5705 2.00000 110 -7.5437 2.00000 111 -7.5390 2.00000 112 -7.4507 2.00000 113 -7.4331 2.00000 114 -7.3856 2.00000 115 -7.1637 2.00000 116 -7.0294 2.00000 117 -6.9671 2.00000 118 -6.7525 2.00000 119 -6.7232 2.00000 120 -6.7124 2.00000 121 -6.6562 2.00000 122 -6.6430 2.00000 123 -6.4558 2.00000 124 -6.3729 2.00000 125 -6.3445 2.00000 126 -6.2739 2.00000 127 -6.2554 2.00000 128 -6.2130 2.00000 129 -6.1700 2.00000 130 -6.1575 2.00000 131 -6.0742 2.00000 132 -6.0606 2.00000 133 -5.3970 2.00000 134 -5.3161 2.00000 135 -5.2831 2.00000 136 -5.1791 2.00000 137 -5.0044 2.00000 138 -4.9274 2.00000 139 -4.8249 2.00000 140 -4.8224 2.00000 141 -4.5270 2.00000 142 -4.4132 2.00000 143 -4.3789 2.00000 144 -4.3218 2.00000 145 -4.2417 2.00000 146 -4.2234 2.00000 147 -3.9322 2.00000 148 -3.9177 2.00000 149 -3.8165 2.00000 150 -3.7277 2.00000 151 -3.7003 2.00000 152 -3.6980 2.00000 153 -3.4993 2.00000 154 -3.4486 2.00000 155 -2.4239 2.00000 156 -2.3869 2.00000 157 -2.2182 2.00000 158 -2.1440 2.00000 159 -1.9346 2.00000 160 -1.9166 2.00000 161 -0.9093 0.00000 162 -0.7542 0.00000 163 0.2048 0.00000 164 0.3186 0.00000 165 0.9161 0.00000 166 1.0812 0.00000 167 1.5543 0.00000 168 1.6900 0.00000 169 2.0578 0.00000 170 2.0985 0.00000 171 2.1072 0.00000 172 2.2927 0.00000 173 2.4894 0.00000 174 2.5428 0.00000 175 2.6442 0.00000 176 2.6819 0.00000 177 2.8493 0.00000 178 2.9096 0.00000 179 2.9964 0.00000 180 3.1222 0.00000 181 3.1549 0.00000 182 3.1685 0.00000 183 3.2470 0.00000 184 3.2662 0.00000 185 3.3436 0.00000 186 3.4217 0.00000 187 3.6023 0.00000 188 3.6290 0.00000 189 3.6990 0.00000 190 3.7233 0.00000 191 3.8756 0.00000 192 3.9020 0.00000 193 4.1658 0.00000 194 4.1680 0.00000 195 4.3259 0.00000 196 4.3931 0.00000 197 4.4676 0.00000 198 4.4858 0.00000 199 4.6534 0.00000 200 4.6895 0.00000 201 4.7946 0.00000 202 4.8238 0.00000 203 4.8555 0.00000 204 4.9713 0.00000 205 5.0088 0.00000 206 5.0190 0.00000 207 5.0562 0.00000 208 5.1916 0.00000 209 5.2615 0.00000 210 5.3487 0.00000 211 5.4055 0.00000 212 5.4903 0.00000 213 5.5763 0.00000 214 5.5939 0.00000 215 5.6497 0.00000 216 5.6575 0.00000 217 5.6821 0.00000 218 5.7298 0.00000 219 5.7777 0.00000 220 5.8328 0.00000 221 5.8806 0.00000 222 5.8857 0.00000 223 5.9339 0.00000 224 6.0140 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.971 -0.004 0.012 -0.005 -0.009 0.025 -0.010 -0.001 -0.004 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.008 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289182 Edisp (eV): -5.31012 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78669.57632 79059.76792-85577.38481 -393.59769 386.48653 322.53387 Hartree 83447.02546 83783.35581-77819.86151 -201.53416 190.09879 187.72520 E(xc) -1470.74821 -1470.16237 -1473.84416 -0.92165 1.02636 0.88329 Local ************************159032.42143 559.26214 -538.04086 -483.21004 n-local -843.02259 -835.69600 -856.93802 -3.07522 0.75436 0.97932 augment 207.12580 208.93582 219.96671 2.30291 -2.49719 -1.65824 Kinetic 6068.21283 6080.97544 6265.58366 38.16621 -37.51757 -28.36680 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70516 -6.44093 -5.83523 0.07673 -0.13059 -0.00778 ------------------------------------------------------------------------------------- Total 3.42838 1.25119 -3.15327 0.67927 0.17983 -1.12117 in kB 2.95938 1.08003 -2.72191 0.58634 0.15523 -0.96780 external pressure = 0.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.155E+01 0.145E+03 -.267E+01 -.103E+01 -.147E+03 -.551E+00 -.563E+00 0.149E+01 0.131E-03 -.117E-03 0.243E-02 0.322E+01 0.155E+01 0.145E+03 -.267E+01 -.103E+01 -.147E+03 -.551E+00 -.563E+00 0.149E+01 0.131E-03 -.117E-03 0.243E-02 -.123E+00 0.628E+00 -.279E+03 -.130E+00 -.124E+01 0.278E+03 0.249E+00 0.602E+00 0.108E+01 0.607E-04 0.725E-04 -.198E-02 -.123E+00 0.628E+00 -.279E+03 -.130E+00 -.124E+01 0.278E+03 0.249E+00 0.602E+00 0.108E+01 0.607E-04 0.725E-04 -.198E-02 -.100E+02 -.709E+01 -.289E+03 0.864E+01 0.859E+01 0.283E+03 0.135E+01 -.148E+01 0.593E+01 -.106E-02 -.331E-02 -.441E-02 0.543E+01 0.289E+01 0.992E+03 -.663E+01 -.570E+01 -.998E+03 0.118E+01 0.290E+01 0.611E+01 0.268E-02 -.273E-02 0.106E-01 -.100E+02 -.709E+01 -.289E+03 0.864E+01 0.859E+01 0.283E+03 0.135E+01 -.148E+01 0.593E+01 -.106E-02 -.331E-02 -.441E-02 0.543E+01 0.289E+01 0.992E+03 -.663E+01 -.570E+01 -.998E+03 0.118E+01 0.290E+01 0.611E+01 0.268E-02 -.273E-02 0.106E-01 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.218E-02 0.160E-02 -.393E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.254E+02 0.187E+02 0.260E-02 -.528E-02 0.883E-02 -.188E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.991E+01 -.218E-02 0.160E-02 -.393E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.254E+02 0.187E+02 0.260E-02 -.528E-02 0.883E-02 -.152E+02 -.897E+02 -.858E+03 0.170E+02 0.101E+03 0.888E+03 -.183E+01 -.109E+02 -.304E+02 0.102E-02 -.106E-02 -.647E-02 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.128E+04 -.315E+01 0.422E+02 0.330E+02 -.127E-02 0.675E-02 0.123E-01 -.152E+02 -.897E+02 -.858E+03 0.170E+02 0.101E+03 0.888E+03 -.183E+01 -.109E+02 -.304E+02 0.102E-02 -.106E-02 -.647E-02 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.128E+04 -.315E+01 0.422E+02 0.330E+02 -.127E-02 0.675E-02 0.123E-01 0.733E+01 -.202E+03 0.356E+02 -.973E+01 0.243E+03 -.665E+02 0.241E+01 -.408E+02 0.309E+02 0.713E-03 -.193E-02 -.138E-02 0.604E+02 0.981E+02 0.479E+03 -.652E+02 -.111E+03 -.450E+03 0.480E+01 0.131E+02 -.295E+02 0.124E-03 -.725E-04 0.439E-02 0.733E+01 -.202E+03 0.356E+02 -.973E+01 0.243E+03 -.665E+02 0.241E+01 -.408E+02 0.309E+02 0.713E-03 -.193E-02 -.138E-02 0.604E+02 0.981E+02 0.479E+03 -.652E+02 -.111E+03 -.450E+03 0.480E+01 0.131E+02 -.295E+02 0.124E-03 -.725E-04 0.439E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 -.195E-02 -.213E-02 -.468E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.721E+01 0.629E-03 -.189E-02 0.819E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.790E+01 -.195E-02 -.213E-02 -.468E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.721E+01 0.629E-03 -.189E-02 0.819E-02 -.486E+01 -.158E+02 0.194E+03 -.108E+02 0.953E+01 -.228E+03 0.157E+02 0.625E+01 0.345E+02 -.149E-03 -.583E-04 0.215E-02 0.158E+02 0.298E+02 0.594E+03 -.659E+01 -.411E+02 -.567E+03 -.918E+01 0.113E+02 -.266E+02 -.489E-03 0.124E-02 0.953E-02 -.486E+01 -.158E+02 0.194E+03 -.108E+02 0.953E+01 -.228E+03 0.157E+02 0.625E+01 0.345E+02 -.149E-03 -.583E-04 0.215E-02 0.158E+02 0.298E+02 0.594E+03 -.659E+01 -.411E+02 -.567E+03 -.918E+01 0.113E+02 -.266E+02 -.489E-03 0.124E-02 0.953E-02 -.375E+02 0.403E+02 0.943E+02 0.735E+02 -.497E+02 -.753E+02 -.360E+02 0.938E+01 -.190E+02 0.249E-03 -.177E-02 0.191E-02 0.444E+02 -.549E+02 0.730E+03 -.669E+02 0.617E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 0.135E-02 0.532E-03 0.890E-02 -.375E+02 0.403E+02 0.943E+02 0.735E+02 -.497E+02 -.753E+02 -.360E+02 0.938E+01 -.190E+02 0.249E-03 -.177E-02 0.191E-02 0.444E+02 -.549E+02 0.730E+03 -.669E+02 0.617E+02 -.718E+03 0.225E+02 -.684E+01 -.120E+02 0.135E-02 0.532E-03 0.890E-02 0.551E+02 -.290E+02 0.170E+03 -.755E+02 0.378E+02 -.138E+03 0.203E+02 -.885E+01 -.315E+02 -.871E-03 0.118E-02 0.527E-02 -.581E+02 -.908E+01 0.521E+03 0.446E+02 -.383E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 -.126E-02 -.955E-04 0.733E-02 0.551E+02 -.290E+02 0.170E+03 -.755E+02 0.378E+02 -.138E+03 0.203E+02 -.885E+01 -.315E+02 -.871E-03 0.118E-02 0.527E-02 -.581E+02 -.908E+01 0.521E+03 0.446E+02 -.383E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 -.126E-02 -.955E-04 0.733E-02 0.357E+01 -.752E+01 -.755E+03 -.211E+02 0.927E+01 0.783E+03 0.175E+02 -.175E+01 -.282E+02 -.110E-02 -.144E-03 -.534E-02 0.317E+02 0.764E+01 -.108E+04 -.527E+02 0.869E+01 0.111E+04 0.209E+02 -.163E+02 -.277E+02 0.115E-02 -.394E-03 -.482E-02 0.357E+01 -.752E+01 -.755E+03 -.211E+02 0.927E+01 0.783E+03 0.175E+02 -.175E+01 -.282E+02 -.110E-02 -.144E-03 -.534E-02 0.317E+02 0.764E+01 -.108E+04 -.527E+02 0.869E+01 0.111E+04 0.209E+02 -.163E+02 -.277E+02 0.115E-02 -.394E-03 -.482E-02 0.245E+01 0.125E+01 -.787E+03 0.140E+02 0.131E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 0.357E-03 0.487E-03 -.581E-02 -.333E+02 0.977E+01 -.108E+04 0.554E+02 0.751E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 -.878E-03 0.837E-03 -.471E-02 0.245E+01 0.125E+01 -.787E+03 0.140E+02 0.131E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 0.357E-03 0.487E-03 -.581E-02 -.333E+02 0.977E+01 -.108E+04 0.554E+02 0.751E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 -.878E-03 0.837E-03 -.471E-02 -.297E+02 -.335E+02 -.110E+04 0.546E+02 0.391E+02 0.106E+04 -.249E+02 -.558E+01 0.335E+02 -.120E-02 0.872E-03 -.329E-02 0.619E+01 -.938E+01 -.395E+03 -.499E+01 0.246E+02 0.420E+03 -.120E+01 -.153E+02 -.248E+02 0.959E-03 -.864E-03 -.475E-02 -.297E+02 -.335E+02 -.110E+04 0.546E+02 0.391E+02 0.106E+04 -.249E+02 -.558E+01 0.335E+02 -.120E-02 0.872E-03 -.329E-02 0.619E+01 -.938E+01 -.395E+03 -.499E+01 0.246E+02 0.420E+03 -.120E+01 -.153E+02 -.248E+02 0.959E-03 -.864E-03 -.475E-02 0.898E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.643E+01 -.507E+01 -.727E-04 -.512E-04 -.426E-05 0.146E+01 0.120E+02 0.173E+03 0.265E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.451E+01 -.208E-03 0.220E-03 0.190E-02 0.898E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.643E+01 -.507E+01 -.727E-04 -.512E-04 -.426E-05 0.146E+01 0.120E+02 0.173E+03 0.265E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.451E+01 -.208E-03 0.220E-03 0.190E-02 -.499E+02 0.314E+02 -.381E+01 0.561E+02 -.358E+02 0.702E+01 -.619E+01 0.445E+01 -.320E+01 -.326E-03 0.351E-04 -.744E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.138E+03 0.541E+01 -.504E+01 0.222E+01 -.411E-03 0.467E-03 0.138E-02 -.499E+02 0.314E+02 -.381E+01 0.561E+02 -.358E+02 0.702E+01 -.619E+01 0.445E+01 -.320E+01 -.326E-03 0.351E-04 -.744E-04 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.138E+03 0.541E+01 -.504E+01 0.222E+01 -.411E-03 0.467E-03 0.138E-02 0.568E+02 0.511E+02 0.545E+02 -.630E+02 -.562E+02 -.571E+02 0.614E+01 0.505E+01 0.262E+01 0.308E-03 0.286E-03 0.629E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.606E+01 -.388E+01 -.254E+00 0.332E-03 0.113E-03 0.138E-02 0.568E+02 0.511E+02 0.545E+02 -.630E+02 -.562E+02 -.571E+02 0.614E+01 0.505E+01 0.262E+01 0.308E-03 0.286E-03 0.629E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.606E+01 -.388E+01 -.254E+00 0.332E-03 0.113E-03 0.138E-02 0.248E+02 -.580E+02 0.233E+02 -.277E+02 0.653E+02 -.239E+02 0.287E+01 -.730E+01 0.694E+00 -.714E-04 0.104E-03 0.386E-03 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.543E+01 0.477E+01 0.174E-03 -.105E-03 0.141E-02 0.248E+02 -.580E+02 0.233E+02 -.277E+02 0.653E+02 -.239E+02 0.287E+01 -.730E+01 0.694E+00 -.714E-04 0.104E-03 0.386E-03 -.852E+01 0.219E+02 0.190E+03 0.910E+01 -.273E+02 -.195E+03 -.555E+00 0.543E+01 0.477E+01 0.174E-03 -.105E-03 0.141E-02 -.676E+02 -.201E+02 0.752E+02 0.748E+02 0.217E+02 -.784E+02 -.717E+01 -.155E+01 0.319E+01 -.406E-03 0.106E-03 0.106E-02 0.130E+01 -.225E+01 0.162E+03 -.472E+01 0.279E+01 -.167E+03 0.342E+01 -.524E+00 0.473E+01 -.312E-03 0.533E-05 0.135E-02 -.676E+02 -.201E+02 0.752E+02 0.748E+02 0.217E+02 -.784E+02 -.717E+01 -.155E+01 0.319E+01 -.406E-03 0.106E-03 0.106E-02 0.130E+01 -.225E+01 0.162E+03 -.472E+01 0.279E+01 -.167E+03 0.342E+01 -.524E+00 0.473E+01 -.312E-03 0.533E-05 0.135E-02 0.301E+02 0.264E+02 0.822E+02 -.322E+02 -.303E+02 -.861E+02 0.219E+01 0.384E+01 0.385E+01 -.496E-04 0.143E-03 0.124E-02 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.231E-03 -.845E-04 0.136E-02 0.301E+02 0.264E+02 0.822E+02 -.322E+02 -.303E+02 -.861E+02 0.219E+01 0.384E+01 0.385E+01 -.496E-04 0.143E-03 0.124E-02 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.231E-03 -.845E-04 0.136E-02 0.326E+01 -.207E+02 -.396E+02 -.444E+01 0.250E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 -.677E-04 -.144E-03 -.696E-03 0.155E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.289E+00 0.718E+01 0.246E+01 0.182E-03 -.141E-03 -.942E-03 0.326E+01 -.207E+02 -.396E+02 -.444E+01 0.250E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 -.677E-04 -.144E-03 -.696E-03 0.155E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.289E+00 0.718E+01 0.246E+01 0.182E-03 -.141E-03 -.942E-03 -.488E+02 0.136E+02 -.104E+03 0.550E+02 -.176E+02 0.102E+03 -.619E+01 0.397E+01 0.139E+01 -.310E-03 0.160E-03 -.863E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.635E+01 -.247E+01 0.314E+01 0.123E-03 -.722E-04 -.799E-03 -.488E+02 0.136E+02 -.104E+03 0.550E+02 -.176E+02 0.102E+03 -.619E+01 0.397E+01 0.139E+01 -.310E-03 0.160E-03 -.863E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.226E+02 0.146E+03 -.635E+01 -.247E+01 0.314E+01 0.123E-03 -.722E-04 -.799E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.596E+01 0.397E+01 0.159E+01 0.543E-04 0.450E-04 -.940E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.652E+01 -.238E+01 0.317E+01 -.677E-04 -.148E-04 -.904E-03 0.473E+02 0.154E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.596E+01 0.397E+01 0.159E+01 0.543E-04 0.450E-04 -.940E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.652E+01 -.238E+01 0.317E+01 -.677E-04 -.148E-04 -.904E-03 -.345E+01 -.136E+02 -.491E+02 0.456E+01 0.174E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.186E-03 0.596E-03 -.138E-02 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.623E-01 0.745E+01 0.212E+01 0.205E-04 -.279E-03 -.908E-03 -.345E+01 -.136E+02 -.491E+02 0.456E+01 0.174E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.186E-03 0.596E-03 -.138E-02 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.623E-01 0.745E+01 0.212E+01 0.205E-04 -.279E-03 -.908E-03 0.611E+02 -.529E+02 -.211E+03 -.672E+02 0.582E+02 0.213E+03 0.618E+01 -.527E+01 -.227E+01 -.799E-04 -.136E-03 -.442E-03 0.384E+02 0.110E+02 -.390E+01 -.450E+02 -.126E+02 -.141E+00 0.663E+01 0.162E+01 0.402E+01 0.162E-03 -.972E-04 -.676E-03 0.611E+02 -.529E+02 -.211E+03 -.672E+02 0.582E+02 0.213E+03 0.618E+01 -.527E+01 -.227E+01 -.799E-04 -.136E-03 -.442E-03 0.384E+02 0.110E+02 -.390E+01 -.450E+02 -.126E+02 -.141E+00 0.663E+01 0.162E+01 0.402E+01 0.162E-03 -.972E-04 -.676E-03 -.132E+02 0.531E+02 -.245E+03 0.145E+02 -.589E+02 0.251E+03 -.134E+01 0.576E+01 -.606E+01 0.162E-03 -.136E-03 -.271E-03 -.331E+02 0.219E+02 -.599E+01 0.395E+02 -.245E+02 0.209E+01 -.633E+01 0.266E+01 0.388E+01 0.324E-03 -.254E-03 -.733E-03 -.132E+02 0.531E+02 -.245E+03 0.145E+02 -.589E+02 0.251E+03 -.134E+01 0.576E+01 -.606E+01 0.162E-03 -.136E-03 -.271E-03 -.331E+02 0.219E+02 -.599E+01 0.395E+02 -.245E+02 0.209E+01 -.633E+01 0.266E+01 0.388E+01 0.324E-03 -.254E-03 -.733E-03 ----------------------------------------------------------------------------------------------- -.345E+01 0.380E+02 0.152E+03 -.171E-12 0.309E-12 0.249E-13 0.345E+01 -.380E+02 -.152E+03 -.191E-02 -.150E-01 0.655E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23449 -0.11464 15.13276 0.000313 -0.017443 0.001066 3.37074 4.83565 15.13276 0.000313 -0.017443 0.001066 6.95751 9.13622 21.22958 -0.006483 -0.017211 -0.007381 3.35227 4.18592 21.22958 -0.006483 -0.017211 -0.007381 3.25979 8.19645 19.00937 -0.037748 0.013473 0.005804 3.80423 1.50830 12.62376 -0.005250 0.085833 -0.016275 6.86503 3.24615 19.00937 -0.037748 0.013473 0.005804 0.19899 6.45860 12.62376 -0.005250 0.085833 -0.016275 0.89743 2.45612 18.78729 0.012503 -0.002433 -0.006913 6.30701 7.39073 12.30388 -0.001173 -0.010877 0.001933 4.50266 7.40641 18.78729 0.012503 -0.002433 -0.006913 2.70177 2.44043 12.30388 -0.001173 -0.010877 0.001933 3.34479 8.75023 20.47850 0.009759 -0.002057 -0.010191 3.89264 0.35089 11.76948 0.002003 -0.035181 -0.007220 6.95003 3.79994 20.47850 0.009759 -0.002057 -0.010191 0.28740 5.30118 11.76948 0.002003 -0.035181 -0.007220 3.12315 9.33851 18.13440 0.005758 0.003620 -0.000128 3.56277 0.99287 14.09495 -0.002824 -0.026576 0.012939 6.72838 4.38821 18.13440 0.005758 0.003620 -0.000128 -0.04246 5.94316 14.09495 -0.002824 -0.026576 0.012939 2.09609 7.27972 18.96126 -0.006467 -0.015572 -0.004697 5.10180 2.28225 12.69611 0.023902 -0.009540 0.007842 5.70133 2.32942 18.96126 -0.006467 -0.015572 -0.004697 1.49657 7.23255 12.69611 0.023902 -0.009540 0.007842 1.11509 0.60092 16.57745 0.024338 -0.025331 -0.008939 5.41978 8.79450 14.20653 0.007627 -0.015461 -0.033106 4.72032 5.55121 16.57745 0.024338 -0.025331 -0.008939 1.81455 3.84420 14.20653 0.007627 -0.015461 -0.033106 1.84821 5.18897 16.62740 0.009423 0.031527 0.016444 4.88919 4.59279 13.89106 -0.011524 -0.001499 -0.004944 5.45344 0.23868 16.62740 0.009423 0.031527 0.016444 1.28396 9.54309 13.89106 -0.011524 -0.001499 -0.004944 0.51674 7.71323 15.87517 0.007070 0.011925 0.022339 6.70654 1.89250 14.62728 0.022716 -0.008150 0.007622 4.12198 2.76294 15.87517 0.007070 0.011925 0.022339 3.10131 6.84280 14.62728 0.022716 -0.008150 0.007622 1.27952 0.58300 20.65237 -0.019068 -0.014410 -0.014132 1.27008 7.88823 22.00703 -0.024711 -0.010910 -0.001895 4.88476 5.53329 20.65237 -0.019068 -0.014410 -0.014132 4.87532 2.93794 22.00703 -0.024711 -0.010910 -0.001895 1.78306 5.50914 20.78007 -0.004574 -0.008298 -0.012421 1.85063 2.90942 21.97827 0.001386 -0.008259 0.000490 5.38830 0.55884 20.78007 -0.004574 -0.008298 -0.012421 5.45586 7.85972 21.97827 0.001386 -0.008259 0.000490 3.44743 5.10938 23.16166 -0.010251 0.018045 -0.006630 3.31739 3.36944 19.40398 -0.005084 0.001539 -0.010535 7.05267 0.15908 23.16166 -0.010251 0.018045 -0.006630 6.92262 8.31974 19.40398 -0.005084 0.001539 -0.010535 0.93591 1.34008 17.18453 -0.001247 0.014683 0.012120 5.74574 8.26007 13.36901 0.011810 -0.000580 0.019807 4.54115 6.29037 17.18453 -0.001247 0.014683 0.012120 2.14050 3.30978 13.36901 0.011810 -0.000580 0.019807 1.84446 0.08692 16.97526 -0.014402 0.018803 -0.007291 4.73097 9.44555 13.91164 -0.001089 0.004066 0.008919 5.44970 5.03721 16.97526 -0.014402 0.018803 -0.007291 1.12573 4.49526 13.91164 -0.001089 0.004066 0.008919 1.12171 4.61639 16.31965 -0.014364 -0.021822 -0.012981 5.73918 5.12248 13.91864 0.010781 0.002199 -0.000553 4.72694 9.56669 16.31965 -0.014364 -0.021822 -0.012981 2.13394 0.17218 13.91864 0.010781 0.002199 -0.000553 1.47112 6.09884 16.52976 0.002651 -0.018221 0.005779 4.98002 3.83448 13.24092 0.005751 0.004554 0.007080 5.07635 1.14855 16.52976 0.002651 -0.018221 0.005779 1.37479 8.78477 13.24092 0.005751 0.004554 0.007080 1.39983 7.89950 15.47791 0.007495 -0.004669 0.003055 6.10161 1.99683 13.78895 -0.012859 0.011129 -0.010151 5.00507 2.94921 15.47791 0.007495 -0.004669 0.003055 2.49637 6.94712 13.78895 -0.012859 0.011129 -0.010151 0.15735 7.03211 15.17268 0.005960 -0.009413 -0.005106 0.32634 2.37559 14.41710 0.000246 0.002472 0.004547 3.76259 2.08182 15.17268 0.005960 -0.009413 -0.005106 3.93157 7.32589 14.41710 0.000246 0.002472 0.004547 1.12041 1.17082 19.85122 0.006587 0.008524 0.020139 1.24058 6.95108 21.67305 -0.008316 0.007901 0.002174 4.72565 6.12111 19.85122 0.006587 0.008524 0.020139 4.84581 2.00079 21.67305 -0.008316 0.007901 0.002174 2.10056 0.05372 20.45440 0.010947 0.005894 0.002279 2.11171 8.20692 21.57640 0.007110 0.005222 -0.012481 5.70579 5.00401 20.45440 0.010947 0.005894 0.002279 5.71695 3.25662 21.57640 0.007110 0.005222 -0.012481 0.97338 4.96706 20.55296 -0.000081 0.000586 0.010885 1.00432 3.21131 21.55364 -0.004956 0.013448 0.000178 4.57862 0.01676 20.55296 -0.000081 0.000586 0.010885 4.60956 8.16161 21.55364 -0.004956 0.013448 0.000178 1.95327 6.10751 19.96878 -0.006471 0.003040 0.001712 1.85466 1.95961 21.69309 0.004456 0.011515 0.001000 5.55850 1.15721 19.96878 -0.006471 0.003040 0.001712 5.45990 6.90990 21.69309 0.004456 0.011515 0.001000 2.72786 5.69933 23.44499 0.010494 -0.000621 -0.013059 2.49616 3.15851 18.89965 -0.000857 0.007570 0.012113 6.33310 0.74904 23.44499 0.010494 -0.000621 -0.013059 6.10139 8.10881 18.89965 -0.000857 0.007570 0.012113 -0.02819 -0.49200 23.87217 -0.011668 -0.006460 0.010103 0.50020 7.98115 18.91449 0.000379 0.003430 0.008660 3.57704 4.45829 23.87217 -0.011668 -0.006460 0.010103 4.10543 3.03086 18.91449 0.000379 0.003430 0.008660 ----------------------------------------------------------------------------------- total drift: -0.006315 -0.008713 -0.000100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7736198472 eV energy without entropy= -504.7736198438 energy(sigma->0) = -504.77361985 d Force = 0.2936369E-03[-0.821E-04, 0.669E-03] d Energy = 0.3085011E-03-0.149E-04 d Force =-0.5705526E+01[-0.571E+01,-0.571E+01] d Ewald =-0.5705525E+01-0.707E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1609130E-03 (-0.4234154E-02) number of electron 320.0000004 magnetization augmentation part 24.2953809 magnetization free energy = -0.499463664352E+03 energy without entropy= -0.499463664348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7263345E-04 (-0.9450171E-04) number of electron 320.0000004 magnetization augmentation part 24.2952198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 0.9064 free energy = -0.499463736985E+03 energy without entropy= -0.499463736982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5738526E-05 (-0.2874415E-05) number of electron 320.0000004 magnetization augmentation part 24.2952198 magnetization free energy = -0.499463731247E+03 energy without entropy= -0.499463731243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6302 2 -41.6302 3 -44.6101 4 -44.6101 5-100.0709 6 -96.0151 7-100.0709 8 -96.0151 9 -79.8451 10 -75.6716 11 -79.8451 12 -75.6716 13 -80.1682 14 -75.2859 15 -80.1682 16 -75.2859 17 -79.4017 18 -76.1702 19 -79.4017 20 -76.1702 21 -79.7530 22 -75.9168 23 -79.7530 24 -75.9168 25 -78.5529 26 -77.0745 27 -78.5529 28 -77.0745 29 -78.3932 30 -76.6534 31 -78.3932 32 -76.6534 33 -77.5405 34 -77.2856 35 -77.5405 36 -77.2856 37 -80.7475 38 -80.7446 39 -80.7475 40 -80.7446 41 -80.6950 42 -80.5393 43 -80.6950 44 -80.5393 45 -81.6595 46 -79.8873 47 -81.6595 48 -79.8873 49 -42.4887 50 -39.3628 51 -42.4887 52 -39.3628 53 -42.3328 54 -40.5021 55 -42.3328 56 -40.5021 57 -42.2872 58 -39.8376 59 -42.2872 60 -39.8376 61 -41.8217 62 -39.7519 63 -41.8217 64 -39.7519 65 -41.3641 66 -39.7229 67 -41.3641 68 -39.7229 69 -40.0249 70 -41.0036 71 -40.0249 72 -41.0036 73 -43.7569 74 -44.1711 75 -43.7569 76 -44.1711 77 -44.1006 78 -44.1477 79 -44.1006 80 -44.1477 81 -44.0135 82 -44.0718 83 -44.0135 84 -44.0718 85 -43.4348 86 -44.0143 87 -43.4348 88 -44.0143 89 -45.5205 90 -43.2751 91 -45.5205 92 -43.2751 93 -45.4804 94 -43.2318 95 -45.4804 96 -43.2318 E-fermi : -1.7104 XC(G=0): -4.2493 alpha+bet : -3.1374 Fermi energy: -1.7104207921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5211 2.00000 2 -28.5032 2.00000 3 -26.3620 2.00000 4 -26.3530 2.00000 5 -25.7152 2.00000 6 -25.6219 2.00000 7 -25.5158 2.00000 8 -25.4350 2.00000 9 -25.4040 2.00000 10 -25.1782 2.00000 11 -25.0517 2.00000 12 -25.0068 2.00000 13 -24.6123 2.00000 14 -24.6043 2.00000 15 -24.4297 2.00000 16 -24.4074 2.00000 17 -24.3839 2.00000 18 -24.3633 2.00000 19 -24.3138 2.00000 20 -24.3031 2.00000 21 -24.1352 2.00000 22 -24.0306 2.00000 23 -23.3121 2.00000 24 -23.2886 2.00000 25 -23.1260 2.00000 26 -23.1246 2.00000 27 -22.1657 2.00000 28 -22.1653 2.00000 29 -21.8286 2.00000 30 -21.8208 2.00000 31 -21.6081 2.00000 32 -21.5247 2.00000 33 -21.3078 2.00000 34 -21.1959 2.00000 35 -20.3605 2.00000 36 -20.3014 2.00000 37 -20.2672 2.00000 38 -20.2368 2.00000 39 -20.1076 2.00000 40 -20.0284 2.00000 41 -14.8317 2.00000 42 -14.4353 2.00000 43 -14.2263 2.00000 44 -14.2036 2.00000 45 -13.8480 2.00000 46 -13.7227 2.00000 47 -13.4561 2.00000 48 -13.1241 2.00000 49 -12.9539 2.00000 50 -12.8371 2.00000 51 -12.8259 2.00000 52 -12.7944 2.00000 53 -12.5845 2.00000 54 -12.5572 2.00000 55 -12.0626 2.00000 56 -11.8473 2.00000 57 -11.7598 2.00000 58 -11.6227 2.00000 59 -11.5670 2.00000 60 -11.3345 2.00000 61 -11.3049 2.00000 62 -11.2168 2.00000 63 -11.0099 2.00000 64 -10.8228 2.00000 65 -10.8089 2.00000 66 -10.7314 2.00000 67 -10.6806 2.00000 68 -10.6783 2.00000 69 -10.5870 2.00000 70 -10.4560 2.00000 71 -10.4030 2.00000 72 -10.2166 2.00000 73 -10.1637 2.00000 74 -10.0526 2.00000 75 -10.0368 2.00000 76 -10.0181 2.00000 77 -9.9742 2.00000 78 -9.7692 2.00000 79 -9.7472 2.00000 80 -9.7423 2.00000 81 -9.7299 2.00000 82 -9.6152 2.00000 83 -9.5915 2.00000 84 -9.4840 2.00000 85 -9.1774 2.00000 86 -8.8763 2.00000 87 -8.7131 2.00000 88 -8.6910 2.00000 89 -8.5040 2.00000 90 -8.4883 2.00000 91 -8.4820 2.00000 92 -8.3569 2.00000 93 -8.3437 2.00000 94 -8.3161 2.00000 95 -8.2010 2.00000 96 -8.1459 2.00000 97 -8.0890 2.00000 98 -8.0671 2.00000 99 -7.9645 2.00000 100 -7.9622 2.00000 101 -7.9003 2.00000 102 -7.8944 2.00000 103 -7.8805 2.00000 104 -7.8342 2.00000 105 -7.8100 2.00000 106 -7.7961 2.00000 107 -7.7430 2.00000 108 -7.7335 2.00000 109 -7.7152 2.00000 110 -7.5106 2.00000 111 -7.4973 2.00000 112 -7.4603 2.00000 113 -7.4357 2.00000 114 -7.3069 2.00000 115 -7.1246 2.00000 116 -6.9324 2.00000 117 -6.8029 2.00000 118 -6.7729 2.00000 119 -6.7506 2.00000 120 -6.7057 2.00000 121 -6.7031 2.00000 122 -6.6689 2.00000 123 -6.4770 2.00000 124 -6.4751 2.00000 125 -6.3309 2.00000 126 -6.3199 2.00000 127 -6.2255 2.00000 128 -6.2188 2.00000 129 -6.1695 2.00000 130 -6.0401 2.00000 131 -6.0290 2.00000 132 -5.9703 2.00000 133 -5.3782 2.00000 134 -5.3022 2.00000 135 -5.2990 2.00000 136 -5.1929 2.00000 137 -5.0196 2.00000 138 -4.9559 2.00000 139 -4.8320 2.00000 140 -4.7579 2.00000 141 -4.4962 2.00000 142 -4.4752 2.00000 143 -4.4173 2.00000 144 -4.2741 2.00000 145 -4.2598 2.00000 146 -4.1420 2.00000 147 -3.9173 2.00000 148 -3.8925 2.00000 149 -3.7974 2.00000 150 -3.7862 2.00000 151 -3.6871 2.00000 152 -3.6679 2.00000 153 -3.5655 2.00000 154 -3.4258 2.00000 155 -2.4463 2.00000 156 -2.3842 2.00000 157 -2.2369 2.00000 158 -2.1332 2.00000 159 -1.9318 2.00000 160 -1.9059 2.00000 161 -1.5183 0.00000 162 -0.3130 0.00000 163 -0.0056 0.00000 164 0.3538 0.00000 165 1.0470 0.00000 166 1.2519 0.00000 167 1.4950 0.00000 168 1.8481 0.00000 169 1.9572 0.00000 170 1.9760 0.00000 171 1.9945 0.00000 172 2.2184 0.00000 173 2.4577 0.00000 174 2.5183 0.00000 175 2.6959 0.00000 176 2.7695 0.00000 177 2.8527 0.00000 178 2.9561 0.00000 179 2.9865 0.00000 180 3.0111 0.00000 181 3.0142 0.00000 182 3.1709 0.00000 183 3.1837 0.00000 184 3.2756 0.00000 185 3.3534 0.00000 186 3.4970 0.00000 187 3.5567 0.00000 188 3.7369 0.00000 189 3.7522 0.00000 190 3.7728 0.00000 191 3.8093 0.00000 192 3.9483 0.00000 193 4.1201 0.00000 194 4.1282 0.00000 195 4.1558 0.00000 196 4.2164 0.00000 197 4.2934 0.00000 198 4.4552 0.00000 199 4.4899 0.00000 200 4.6310 0.00000 201 4.7104 0.00000 202 4.9157 0.00000 203 4.9696 0.00000 204 5.0214 0.00000 205 5.1778 0.00000 206 5.2337 0.00000 207 5.2749 0.00000 208 5.2823 0.00000 209 5.3149 0.00000 210 5.3427 0.00000 211 5.4651 0.00000 212 5.4951 0.00000 213 5.5561 0.00000 214 5.5862 0.00000 215 5.6393 0.00000 216 5.6463 0.00000 217 5.7161 0.00000 218 5.7786 0.00000 219 5.8282 0.00000 220 5.8801 0.00000 221 5.8964 0.00000 222 5.9564 0.00000 223 5.9603 0.00000 224 6.0531 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5145 2.00000 2 -28.5055 2.00000 3 -26.3594 2.00000 4 -26.3549 2.00000 5 -25.6968 2.00000 6 -25.6519 2.00000 7 -25.4924 2.00000 8 -25.4537 2.00000 9 -25.3590 2.00000 10 -25.2464 2.00000 11 -25.0452 2.00000 12 -25.0238 2.00000 13 -24.6690 2.00000 14 -24.6560 2.00000 15 -24.4263 2.00000 16 -24.4229 2.00000 17 -24.4128 2.00000 18 -24.4114 2.00000 19 -24.2050 2.00000 20 -24.1729 2.00000 21 -24.1128 2.00000 22 -24.0349 2.00000 23 -23.3074 2.00000 24 -23.2955 2.00000 25 -23.1258 2.00000 26 -23.1251 2.00000 27 -22.1626 2.00000 28 -22.1620 2.00000 29 -21.8558 2.00000 30 -21.8547 2.00000 31 -21.5649 2.00000 32 -21.5224 2.00000 33 -21.2714 2.00000 34 -21.2187 2.00000 35 -20.3405 2.00000 36 -20.3059 2.00000 37 -20.2746 2.00000 38 -20.2641 2.00000 39 -20.0807 2.00000 40 -20.0415 2.00000 41 -14.8068 2.00000 42 -14.6309 2.00000 43 -14.2211 2.00000 44 -14.2092 2.00000 45 -13.8538 2.00000 46 -13.7751 2.00000 47 -13.3113 2.00000 48 -13.2595 2.00000 49 -13.0778 2.00000 50 -13.0127 2.00000 51 -12.7690 2.00000 52 -12.7379 2.00000 53 -12.5591 2.00000 54 -12.4949 2.00000 55 -11.9739 2.00000 56 -11.9201 2.00000 57 -11.5885 2.00000 58 -11.5146 2.00000 59 -11.4738 2.00000 60 -11.2798 2.00000 61 -11.2518 2.00000 62 -11.2161 2.00000 63 -10.9656 2.00000 64 -10.8477 2.00000 65 -10.8114 2.00000 66 -10.7602 2.00000 67 -10.7158 2.00000 68 -10.6385 2.00000 69 -10.5741 2.00000 70 -10.4783 2.00000 71 -10.2820 2.00000 72 -10.2091 2.00000 73 -10.1086 2.00000 74 -10.0673 2.00000 75 -10.0321 2.00000 76 -9.9909 2.00000 77 -9.9631 2.00000 78 -9.9627 2.00000 79 -9.7634 2.00000 80 -9.7480 2.00000 81 -9.6833 2.00000 82 -9.5757 2.00000 83 -9.5615 2.00000 84 -9.4611 2.00000 85 -9.1207 2.00000 86 -8.8774 2.00000 87 -8.8032 2.00000 88 -8.7073 2.00000 89 -8.5709 2.00000 90 -8.5480 2.00000 91 -8.3942 2.00000 92 -8.3650 2.00000 93 -8.3117 2.00000 94 -8.2778 2.00000 95 -8.1958 2.00000 96 -8.1166 2.00000 97 -8.0887 2.00000 98 -8.0718 2.00000 99 -8.0486 2.00000 100 -8.0269 2.00000 101 -8.0047 2.00000 102 -7.9668 2.00000 103 -7.9234 2.00000 104 -7.8219 2.00000 105 -7.8034 2.00000 106 -7.7510 2.00000 107 -7.7273 2.00000 108 -7.6985 2.00000 109 -7.6493 2.00000 110 -7.5213 2.00000 111 -7.4823 2.00000 112 -7.4741 2.00000 113 -7.4377 2.00000 114 -7.4271 2.00000 115 -7.0668 2.00000 116 -7.0264 2.00000 117 -6.8261 2.00000 118 -6.8106 2.00000 119 -6.7228 2.00000 120 -6.7042 2.00000 121 -6.6689 2.00000 122 -6.6213 2.00000 123 -6.4098 2.00000 124 -6.3970 2.00000 125 -6.3380 2.00000 126 -6.3262 2.00000 127 -6.2827 2.00000 128 -6.1935 2.00000 129 -6.1695 2.00000 130 -6.1576 2.00000 131 -6.0850 2.00000 132 -6.0625 2.00000 133 -5.3740 2.00000 134 -5.3392 2.00000 135 -5.2919 2.00000 136 -5.2060 2.00000 137 -4.9956 2.00000 138 -4.9583 2.00000 139 -4.8170 2.00000 140 -4.7862 2.00000 141 -4.4927 2.00000 142 -4.4893 2.00000 143 -4.3590 2.00000 144 -4.3032 2.00000 145 -4.2642 2.00000 146 -4.2181 2.00000 147 -3.9313 2.00000 148 -3.9239 2.00000 149 -3.7712 2.00000 150 -3.7590 2.00000 151 -3.6890 2.00000 152 -3.6887 2.00000 153 -3.5198 2.00000 154 -3.4505 2.00000 155 -2.4168 2.00000 156 -2.3874 2.00000 157 -2.2073 2.00000 158 -2.1561 2.00000 159 -1.9326 2.00000 160 -1.9204 2.00000 161 -1.1715 0.00000 162 -0.4595 0.00000 163 0.3399 0.00000 164 0.4159 0.00000 165 0.7666 0.00000 166 1.1509 0.00000 167 1.5271 0.00000 168 1.6078 0.00000 169 1.7837 0.00000 170 1.8639 0.00000 171 2.1874 0.00000 172 2.3519 0.00000 173 2.4592 0.00000 174 2.4892 0.00000 175 2.6003 0.00000 176 2.7275 0.00000 177 2.7712 0.00000 178 2.9237 0.00000 179 3.0721 0.00000 180 3.0929 0.00000 181 3.1486 0.00000 182 3.1628 0.00000 183 3.2965 0.00000 184 3.3723 0.00000 185 3.3862 0.00000 186 3.4758 0.00000 187 3.5322 0.00000 188 3.7149 0.00000 189 3.7658 0.00000 190 3.8277 0.00000 191 3.8917 0.00000 192 4.0471 0.00000 193 4.1769 0.00000 194 4.2056 0.00000 195 4.2632 0.00000 196 4.3695 0.00000 197 4.4684 0.00000 198 4.5177 0.00000 199 4.6011 0.00000 200 4.6474 0.00000 201 4.7927 0.00000 202 4.8104 0.00000 203 4.8860 0.00000 204 4.9757 0.00000 205 5.0010 0.00000 206 5.1142 0.00000 207 5.1165 0.00000 208 5.2055 0.00000 209 5.2899 0.00000 210 5.4105 0.00000 211 5.4185 0.00000 212 5.5068 0.00000 213 5.5196 0.00000 214 5.5430 0.00000 215 5.6174 0.00000 216 5.6335 0.00000 217 5.7428 0.00000 218 5.7845 0.00000 219 5.8064 0.00000 220 5.8380 0.00000 221 5.9124 0.00000 222 5.9331 0.00000 223 6.0056 0.00000 224 6.0201 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5122 2.00000 2 -28.5122 2.00000 3 -26.3575 2.00000 4 -26.3575 2.00000 5 -25.6630 2.00000 6 -25.6630 2.00000 7 -25.5314 2.00000 8 -25.5314 2.00000 9 -25.2103 2.00000 10 -25.2103 2.00000 11 -25.0652 2.00000 12 -25.0652 2.00000 13 -24.6066 2.00000 14 -24.6066 2.00000 15 -24.4187 2.00000 16 -24.4187 2.00000 17 -24.3733 2.00000 18 -24.3733 2.00000 19 -24.3093 2.00000 20 -24.3093 2.00000 21 -24.0782 2.00000 22 -24.0782 2.00000 23 -23.3008 2.00000 24 -23.3008 2.00000 25 -23.1254 2.00000 26 -23.1254 2.00000 27 -22.1655 2.00000 28 -22.1655 2.00000 29 -21.8260 2.00000 30 -21.8260 2.00000 31 -21.5641 2.00000 32 -21.5641 2.00000 33 -21.2564 2.00000 34 -21.2564 2.00000 35 -20.3265 2.00000 36 -20.3265 2.00000 37 -20.2515 2.00000 38 -20.2515 2.00000 39 -20.0692 2.00000 40 -20.0692 2.00000 41 -14.6856 2.00000 42 -14.6856 2.00000 43 -14.2156 2.00000 44 -14.2156 2.00000 45 -13.6128 2.00000 46 -13.6128 2.00000 47 -13.4226 2.00000 48 -13.4226 2.00000 49 -12.8993 2.00000 50 -12.8993 2.00000 51 -12.8123 2.00000 52 -12.8123 2.00000 53 -12.6113 2.00000 54 -12.6113 2.00000 55 -11.9044 2.00000 56 -11.9044 2.00000 57 -11.6321 2.00000 58 -11.6321 2.00000 59 -11.4756 2.00000 60 -11.4756 2.00000 61 -11.2855 2.00000 62 -11.2855 2.00000 63 -10.8953 2.00000 64 -10.8953 2.00000 65 -10.7675 2.00000 66 -10.7675 2.00000 67 -10.7380 2.00000 68 -10.7380 2.00000 69 -10.5737 2.00000 70 -10.5737 2.00000 71 -10.2757 2.00000 72 -10.2757 2.00000 73 -10.0856 2.00000 74 -10.0856 2.00000 75 -10.0204 2.00000 76 -10.0204 2.00000 77 -9.8292 2.00000 78 -9.8292 2.00000 79 -9.7222 2.00000 80 -9.7222 2.00000 81 -9.6950 2.00000 82 -9.6950 2.00000 83 -9.5756 2.00000 84 -9.5756 2.00000 85 -8.9922 2.00000 86 -8.9922 2.00000 87 -8.6993 2.00000 88 -8.6993 2.00000 89 -8.5122 2.00000 90 -8.5122 2.00000 91 -8.4438 2.00000 92 -8.4438 2.00000 93 -8.3243 2.00000 94 -8.3243 2.00000 95 -8.1432 2.00000 96 -8.1432 2.00000 97 -8.0753 2.00000 98 -8.0753 2.00000 99 -8.0125 2.00000 100 -8.0125 2.00000 101 -7.9391 2.00000 102 -7.9391 2.00000 103 -7.8407 2.00000 104 -7.8407 2.00000 105 -7.7498 2.00000 106 -7.7498 2.00000 107 -7.7232 2.00000 108 -7.7232 2.00000 109 -7.5541 2.00000 110 -7.5541 2.00000 111 -7.4675 2.00000 112 -7.4675 2.00000 113 -7.4316 2.00000 114 -7.4316 2.00000 115 -7.0774 2.00000 116 -7.0774 2.00000 117 -6.8714 2.00000 118 -6.8714 2.00000 119 -6.6999 2.00000 120 -6.6999 2.00000 121 -6.6670 2.00000 122 -6.6670 2.00000 123 -6.4330 2.00000 124 -6.4330 2.00000 125 -6.2993 2.00000 126 -6.2993 2.00000 127 -6.1978 2.00000 128 -6.1978 2.00000 129 -6.1453 2.00000 130 -6.1453 2.00000 131 -6.0063 2.00000 132 -6.0063 2.00000 133 -5.3157 2.00000 134 -5.3157 2.00000 135 -5.2380 2.00000 136 -5.2380 2.00000 137 -5.0034 2.00000 138 -5.0034 2.00000 139 -4.7887 2.00000 140 -4.7887 2.00000 141 -4.4740 2.00000 142 -4.4740 2.00000 143 -4.3212 2.00000 144 -4.3212 2.00000 145 -4.2494 2.00000 146 -4.2494 2.00000 147 -3.9215 2.00000 148 -3.9215 2.00000 149 -3.7593 2.00000 150 -3.7593 2.00000 151 -3.7076 2.00000 152 -3.7076 2.00000 153 -3.4885 2.00000 154 -3.4885 2.00000 155 -2.4068 2.00000 156 -2.4068 2.00000 157 -2.1847 2.00000 158 -2.1847 2.00000 159 -1.9248 2.00000 160 -1.9248 2.00000 161 -1.0987 0.00000 162 -1.0987 0.00000 163 0.4091 0.00000 164 0.4091 0.00000 165 1.2303 0.00000 166 1.2303 0.00000 167 1.5796 0.00000 168 1.5796 0.00000 169 1.8852 0.00000 170 1.8852 0.00000 171 2.1540 0.00000 172 2.1540 0.00000 173 2.4670 0.00000 174 2.4670 0.00000 175 2.6487 0.00000 176 2.6487 0.00000 177 2.9054 0.00000 178 2.9054 0.00000 179 3.0237 0.00000 180 3.0237 0.00000 181 3.1132 0.00000 182 3.1132 0.00000 183 3.2406 0.00000 184 3.2406 0.00000 185 3.4038 0.00000 186 3.4038 0.00000 187 3.5896 0.00000 188 3.5896 0.00000 189 3.7375 0.00000 190 3.7375 0.00000 191 3.9452 0.00000 192 3.9452 0.00000 193 4.2809 0.00000 194 4.2809 0.00000 195 4.4013 0.00000 196 4.4013 0.00000 197 4.4939 0.00000 198 4.4939 0.00000 199 4.6043 0.00000 200 4.6043 0.00000 201 4.7622 0.00000 202 4.7622 0.00000 203 4.9549 0.00000 204 4.9549 0.00000 205 4.9916 0.00000 206 4.9916 0.00000 207 5.1828 0.00000 208 5.1828 0.00000 209 5.1996 0.00000 210 5.1996 0.00000 211 5.4297 0.00000 212 5.4297 0.00000 213 5.5414 0.00000 214 5.5414 0.00000 215 5.6144 0.00000 216 5.6144 0.00000 217 5.6895 0.00000 218 5.6895 0.00000 219 5.8174 0.00000 220 5.8174 0.00000 221 5.9085 0.00000 222 5.9085 0.00000 223 5.9462 0.00000 224 5.9462 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5102 2.00000 2 -28.5098 2.00000 3 -26.3583 2.00000 4 -26.3558 2.00000 5 -25.6594 2.00000 6 -25.6418 2.00000 7 -25.5564 2.00000 8 -25.5453 2.00000 9 -25.2100 2.00000 10 -25.1868 2.00000 11 -25.0879 2.00000 12 -25.0761 2.00000 13 -24.6724 2.00000 14 -24.6713 2.00000 15 -24.4232 2.00000 16 -24.4184 2.00000 17 -24.4170 2.00000 18 -24.4099 2.00000 19 -24.1918 2.00000 20 -24.1905 2.00000 21 -24.0702 2.00000 22 -24.0648 2.00000 23 -23.3083 2.00000 24 -23.2941 2.00000 25 -23.1271 2.00000 26 -23.1246 2.00000 27 -22.1645 2.00000 28 -22.1602 2.00000 29 -21.8629 2.00000 30 -21.8527 2.00000 31 -21.5531 2.00000 32 -21.5203 2.00000 33 -21.2774 2.00000 34 -21.2213 2.00000 35 -20.3401 2.00000 36 -20.3102 2.00000 37 -20.2693 2.00000 38 -20.2656 2.00000 39 -20.0872 2.00000 40 -20.0348 2.00000 41 -14.7603 2.00000 42 -14.7131 2.00000 43 -14.2245 2.00000 44 -14.2066 2.00000 45 -13.7221 2.00000 46 -13.7148 2.00000 47 -13.4072 2.00000 48 -13.3430 2.00000 49 -13.0771 2.00000 50 -13.0355 2.00000 51 -12.8012 2.00000 52 -12.7249 2.00000 53 -12.5423 2.00000 54 -12.5305 2.00000 55 -11.8531 2.00000 56 -11.7657 2.00000 57 -11.6744 2.00000 58 -11.6438 2.00000 59 -11.4363 2.00000 60 -11.3177 2.00000 61 -11.2917 2.00000 62 -11.1300 2.00000 63 -10.9668 2.00000 64 -10.8693 2.00000 65 -10.7983 2.00000 66 -10.7881 2.00000 67 -10.7303 2.00000 68 -10.6570 2.00000 69 -10.5990 2.00000 70 -10.4485 2.00000 71 -10.2290 2.00000 72 -10.2161 2.00000 73 -10.0788 2.00000 74 -10.0743 2.00000 75 -10.0228 2.00000 76 -9.9841 2.00000 77 -9.9755 2.00000 78 -9.9303 2.00000 79 -9.7251 2.00000 80 -9.6834 2.00000 81 -9.6730 2.00000 82 -9.6676 2.00000 83 -9.5542 2.00000 84 -9.5383 2.00000 85 -9.0717 2.00000 86 -9.0149 2.00000 87 -8.7495 2.00000 88 -8.7354 2.00000 89 -8.6142 2.00000 90 -8.5588 2.00000 91 -8.3940 2.00000 92 -8.3761 2.00000 93 -8.2874 2.00000 94 -8.2729 2.00000 95 -8.1599 2.00000 96 -8.1576 2.00000 97 -8.1016 2.00000 98 -8.0871 2.00000 99 -8.0366 2.00000 100 -8.0309 2.00000 101 -7.9767 2.00000 102 -7.9634 2.00000 103 -7.8782 2.00000 104 -7.8426 2.00000 105 -7.7681 2.00000 106 -7.7444 2.00000 107 -7.6624 2.00000 108 -7.6529 2.00000 109 -7.5709 2.00000 110 -7.5444 2.00000 111 -7.5402 2.00000 112 -7.4516 2.00000 113 -7.4341 2.00000 114 -7.3872 2.00000 115 -7.1656 2.00000 116 -7.0308 2.00000 117 -6.9687 2.00000 118 -6.7535 2.00000 119 -6.7243 2.00000 120 -6.7129 2.00000 121 -6.6558 2.00000 122 -6.6439 2.00000 123 -6.4562 2.00000 124 -6.3743 2.00000 125 -6.3453 2.00000 126 -6.2746 2.00000 127 -6.2560 2.00000 128 -6.2142 2.00000 129 -6.1713 2.00000 130 -6.1584 2.00000 131 -6.0757 2.00000 132 -6.0625 2.00000 133 -5.3986 2.00000 134 -5.3180 2.00000 135 -5.2844 2.00000 136 -5.1804 2.00000 137 -5.0062 2.00000 138 -4.9296 2.00000 139 -4.8257 2.00000 140 -4.8230 2.00000 141 -4.5275 2.00000 142 -4.4140 2.00000 143 -4.3798 2.00000 144 -4.3230 2.00000 145 -4.2426 2.00000 146 -4.2244 2.00000 147 -3.9319 2.00000 148 -3.9173 2.00000 149 -3.8164 2.00000 150 -3.7277 2.00000 151 -3.7007 2.00000 152 -3.6987 2.00000 153 -3.4996 2.00000 154 -3.4493 2.00000 155 -2.4258 2.00000 156 -2.3882 2.00000 157 -2.2155 2.00000 158 -2.1421 2.00000 159 -1.9333 2.00000 160 -1.9155 2.00000 161 -0.9091 0.00000 162 -0.7541 0.00000 163 0.2049 0.00000 164 0.3183 0.00000 165 0.9159 0.00000 166 1.0814 0.00000 167 1.5543 0.00000 168 1.6896 0.00000 169 2.0570 0.00000 170 2.0983 0.00000 171 2.1076 0.00000 172 2.2935 0.00000 173 2.4897 0.00000 174 2.5433 0.00000 175 2.6438 0.00000 176 2.6810 0.00000 177 2.8485 0.00000 178 2.9101 0.00000 179 2.9959 0.00000 180 3.1216 0.00000 181 3.1536 0.00000 182 3.1687 0.00000 183 3.2454 0.00000 184 3.2663 0.00000 185 3.3432 0.00000 186 3.4220 0.00000 187 3.6013 0.00000 188 3.6277 0.00000 189 3.6983 0.00000 190 3.7231 0.00000 191 3.8755 0.00000 192 3.9016 0.00000 193 4.1653 0.00000 194 4.1675 0.00000 195 4.3255 0.00000 196 4.3931 0.00000 197 4.4678 0.00000 198 4.4855 0.00000 199 4.6535 0.00000 200 4.6894 0.00000 201 4.7958 0.00000 202 4.8245 0.00000 203 4.8561 0.00000 204 4.9719 0.00000 205 5.0092 0.00000 206 5.0186 0.00000 207 5.0565 0.00000 208 5.1925 0.00000 209 5.2609 0.00000 210 5.3495 0.00000 211 5.4053 0.00000 212 5.4904 0.00000 213 5.5782 0.00000 214 5.5956 0.00000 215 5.6510 0.00000 216 5.6580 0.00000 217 5.6835 0.00000 218 5.7300 0.00000 219 5.7783 0.00000 220 5.8336 0.00000 221 5.8822 0.00000 222 5.8863 0.00000 223 5.9351 0.00000 224 6.0148 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.004 0.012 -0.005 -0.009 0.025 -0.010 -0.001 -0.004 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.004 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.004 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.043 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289184 Edisp (eV): -5.31027 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78672.55399 79062.51527-85580.36908 -393.41891 385.86236 322.58209 Hartree 83449.53285 83785.92843-77822.39037 -201.39842 189.76648 187.76832 E(xc) -1470.74999 -1470.16443 -1473.84697 -0.92151 1.02654 0.88262 Local ************************159037.84125 558.92488 -537.05979 -483.30972 n-local -843.00637 -835.69503 -856.93553 -3.06252 0.73361 0.98218 augment 207.11963 208.93266 219.97281 2.30183 -2.50158 -1.65770 Kinetic 6068.12929 6080.96899 6265.70667 38.13014 -37.53534 -28.35600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70550 -6.44105 -5.83499 0.07709 -0.13060 -0.00798 ------------------------------------------------------------------------------------- Total 3.41281 1.25054 -3.11756 0.63258 0.16169 -1.11618 in kB 2.94595 1.07947 -2.69108 0.54605 0.13957 -0.96349 external pressure = 0.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.323E+01 0.155E+01 0.145E+03 -.268E+01 -.102E+01 -.147E+03 -.554E+00 -.561E+00 0.149E+01 0.159E-03 -.559E-03 0.179E-02 0.323E+01 0.155E+01 0.145E+03 -.268E+01 -.102E+01 -.147E+03 -.554E+00 -.561E+00 0.149E+01 0.159E-03 -.559E-03 0.179E-02 -.127E+00 0.633E+00 -.279E+03 -.126E+00 -.124E+01 0.278E+03 0.249E+00 0.604E+00 0.108E+01 0.122E-03 -.392E-03 -.109E-02 -.127E+00 0.633E+00 -.279E+03 -.126E+00 -.124E+01 0.278E+03 0.249E+00 0.604E+00 0.108E+01 0.122E-03 -.392E-03 -.109E-02 -.984E+01 -.703E+01 -.289E+03 0.848E+01 0.854E+01 0.283E+03 0.134E+01 -.150E+01 0.594E+01 -.481E-02 -.137E-02 -.386E-02 0.536E+01 0.269E+01 0.992E+03 -.656E+01 -.554E+01 -.998E+03 0.120E+01 0.290E+01 0.610E+01 -.160E-02 0.677E-02 0.954E-02 -.984E+01 -.703E+01 -.289E+03 0.848E+01 0.854E+01 0.283E+03 0.134E+01 -.150E+01 0.594E+01 -.481E-02 -.137E-02 -.386E-02 0.536E+01 0.269E+01 0.992E+03 -.656E+01 -.554E+01 -.998E+03 0.120E+01 0.290E+01 0.610E+01 -.160E-02 0.677E-02 0.954E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.990E+01 0.624E-02 -.131E-02 -.706E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.254E+02 0.187E+02 -.458E-02 0.219E-02 0.112E-01 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.220E+02 0.990E+01 0.624E-02 -.131E-02 -.706E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.336E+02 -.254E+02 0.187E+02 -.458E-02 0.219E-02 0.112E-01 -.151E+02 -.897E+02 -.858E+03 0.170E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.304E+02 0.162E-02 0.469E-02 -.344E-02 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.128E+04 -.314E+01 0.421E+02 0.330E+02 -.236E-02 0.171E-02 0.218E-02 -.151E+02 -.897E+02 -.858E+03 0.170E+02 0.101E+03 0.888E+03 -.184E+01 -.109E+02 -.304E+02 0.162E-02 0.469E-02 -.344E-02 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.128E+04 -.314E+01 0.421E+02 0.330E+02 -.236E-02 0.171E-02 0.218E-02 0.730E+01 -.202E+03 0.356E+02 -.966E+01 0.243E+03 -.665E+02 0.237E+01 -.408E+02 0.309E+02 -.819E-02 0.168E-02 -.961E-02 0.604E+02 0.981E+02 0.479E+03 -.652E+02 -.111E+03 -.450E+03 0.481E+01 0.132E+02 -.295E+02 -.628E-02 0.732E-02 0.193E-01 0.730E+01 -.202E+03 0.356E+02 -.966E+01 0.243E+03 -.665E+02 0.237E+01 -.408E+02 0.309E+02 -.819E-02 0.168E-02 -.961E-02 0.604E+02 0.981E+02 0.479E+03 -.652E+02 -.111E+03 -.450E+03 0.481E+01 0.132E+02 -.295E+02 -.628E-02 0.732E-02 0.193E-01 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.791E+01 0.528E-02 0.113E-01 -.149E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.724E+01 -.204E-01 0.647E-02 0.788E-02 0.175E+03 0.145E+03 -.237E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.266E+02 0.791E+01 0.528E-02 0.113E-01 -.149E-02 -.231E+03 -.106E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.724E+01 -.204E-01 0.647E-02 0.788E-02 -.485E+01 -.158E+02 0.194E+03 -.108E+02 0.958E+01 -.229E+03 0.157E+02 0.624E+01 0.345E+02 -.118E-01 0.495E-02 0.557E-02 0.157E+02 0.298E+02 0.594E+03 -.656E+01 -.411E+02 -.567E+03 -.917E+01 0.113E+02 -.266E+02 -.252E-02 -.572E-02 0.967E-02 -.485E+01 -.158E+02 0.194E+03 -.108E+02 0.958E+01 -.229E+03 0.157E+02 0.624E+01 0.345E+02 -.118E-01 0.495E-02 0.557E-02 0.157E+02 0.298E+02 0.594E+03 -.656E+01 -.411E+02 -.567E+03 -.917E+01 0.113E+02 -.266E+02 -.252E-02 -.572E-02 0.967E-02 -.375E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.939E+01 -.190E+02 -.194E-02 0.801E-02 -.181E-02 0.444E+02 -.549E+02 0.730E+03 -.669E+02 0.617E+02 -.718E+03 0.225E+02 -.685E+01 -.120E+02 -.588E-02 -.350E-02 0.591E-02 -.375E+02 0.404E+02 0.943E+02 0.734E+02 -.498E+02 -.753E+02 -.360E+02 0.939E+01 -.190E+02 -.194E-02 0.801E-02 -.181E-02 0.444E+02 -.549E+02 0.730E+03 -.669E+02 0.617E+02 -.718E+03 0.225E+02 -.685E+01 -.120E+02 -.588E-02 -.350E-02 0.591E-02 0.552E+02 -.290E+02 0.170E+03 -.755E+02 0.379E+02 -.138E+03 0.203E+02 -.886E+01 -.315E+02 -.169E-02 0.484E-02 -.878E-03 -.581E+02 -.909E+01 0.521E+03 0.446E+02 -.383E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 -.612E-02 0.202E-02 0.289E-02 0.552E+02 -.290E+02 0.170E+03 -.755E+02 0.379E+02 -.138E+03 0.203E+02 -.886E+01 -.315E+02 -.169E-02 0.484E-02 -.878E-03 -.581E+02 -.909E+01 0.521E+03 0.446E+02 -.383E+01 -.495E+03 0.136E+02 0.129E+02 -.267E+02 -.612E-02 0.202E-02 0.289E-02 0.353E+01 -.750E+01 -.755E+03 -.211E+02 0.926E+01 0.783E+03 0.175E+02 -.175E+01 -.282E+02 0.821E-02 -.251E-02 -.497E-03 0.317E+02 0.763E+01 -.108E+04 -.527E+02 0.871E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 0.785E-02 -.264E-02 0.398E-02 0.353E+01 -.750E+01 -.755E+03 -.211E+02 0.926E+01 0.783E+03 0.175E+02 -.175E+01 -.282E+02 0.821E-02 -.251E-02 -.497E-03 0.317E+02 0.763E+01 -.108E+04 -.527E+02 0.871E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 0.785E-02 -.264E-02 0.398E-02 0.246E+01 0.122E+01 -.787E+03 0.140E+02 0.133E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 0.456E-02 0.588E-02 -.162E-02 -.333E+02 0.980E+01 -.108E+04 0.554E+02 0.747E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 0.553E-02 -.351E-02 -.203E-02 0.246E+01 0.122E+01 -.787E+03 0.140E+02 0.133E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 0.456E-02 0.588E-02 -.162E-02 -.333E+02 0.980E+01 -.108E+04 0.554E+02 0.747E+01 0.110E+04 -.221E+02 -.173E+02 -.269E+02 0.553E-02 -.351E-02 -.203E-02 -.298E+02 -.335E+02 -.110E+04 0.547E+02 0.391E+02 0.106E+04 -.250E+02 -.556E+01 0.335E+02 0.673E-02 -.986E-02 -.101E-03 0.619E+01 -.937E+01 -.395E+03 -.499E+01 0.247E+02 0.420E+03 -.121E+01 -.153E+02 -.247E+02 0.408E-02 -.141E-01 0.350E-02 -.298E+02 -.335E+02 -.110E+04 0.547E+02 0.391E+02 0.106E+04 -.250E+02 -.556E+01 0.335E+02 0.673E-02 -.986E-02 -.101E-03 0.619E+01 -.937E+01 -.395E+03 -.499E+01 0.247E+02 0.420E+03 -.121E+01 -.153E+02 -.247E+02 0.408E-02 -.141E-01 0.350E-02 0.899E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.642E+01 -.507E+01 -.397E-03 -.342E-03 -.243E-03 0.144E+01 0.120E+02 0.173E+03 0.280E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.451E+01 0.269E-03 -.721E-03 0.146E-02 0.899E+01 -.536E+02 -.244E+02 -.106E+02 0.600E+02 0.295E+02 0.165E+01 -.642E+01 -.507E+01 -.397E-03 -.342E-03 -.243E-03 0.144E+01 0.120E+02 0.173E+03 0.280E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.451E+01 0.269E-03 -.721E-03 0.146E-02 -.499E+02 0.314E+02 -.383E+01 0.561E+02 -.358E+02 0.705E+01 -.619E+01 0.445E+01 -.320E+01 -.468E-04 -.360E-03 0.506E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.222E+01 -.538E-04 -.498E-03 0.199E-02 -.499E+02 0.314E+02 -.383E+01 0.561E+02 -.358E+02 0.705E+01 -.619E+01 0.445E+01 -.320E+01 -.468E-04 -.360E-03 0.506E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.222E+01 -.538E-04 -.498E-03 0.199E-02 0.568E+02 0.511E+02 0.546E+02 -.629E+02 -.562E+02 -.572E+02 0.613E+01 0.504E+01 0.262E+01 -.308E-03 0.671E-03 0.742E-04 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.255E+00 0.548E-05 0.354E-03 0.157E-02 0.568E+02 0.511E+02 0.546E+02 -.629E+02 -.562E+02 -.572E+02 0.613E+01 0.504E+01 0.262E+01 -.308E-03 0.671E-03 0.742E-04 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.255E+00 0.548E-05 0.354E-03 0.157E-02 0.248E+02 -.580E+02 0.232E+02 -.277E+02 0.653E+02 -.239E+02 0.288E+01 -.730E+01 0.690E+00 -.307E-04 0.356E-03 0.863E-04 -.853E+01 0.219E+02 0.190E+03 0.911E+01 -.273E+02 -.195E+03 -.557E+00 0.543E+01 0.477E+01 -.116E-02 -.680E-04 0.150E-02 0.248E+02 -.580E+02 0.232E+02 -.277E+02 0.653E+02 -.239E+02 0.288E+01 -.730E+01 0.690E+00 -.307E-04 0.356E-03 0.863E-04 -.853E+01 0.219E+02 0.190E+03 0.911E+01 -.273E+02 -.195E+03 -.557E+00 0.543E+01 0.477E+01 -.116E-02 -.680E-04 0.150E-02 -.676E+02 -.201E+02 0.751E+02 0.748E+02 0.216E+02 -.783E+02 -.717E+01 -.155E+01 0.319E+01 -.632E-03 0.176E-03 0.510E-03 0.128E+01 -.225E+01 0.162E+03 -.469E+01 0.279E+01 -.167E+03 0.342E+01 -.524E+00 0.473E+01 0.430E-04 0.503E-04 0.219E-02 -.676E+02 -.201E+02 0.751E+02 0.748E+02 0.216E+02 -.783E+02 -.717E+01 -.155E+01 0.319E+01 -.632E-03 0.176E-03 0.510E-03 0.128E+01 -.225E+01 0.162E+03 -.469E+01 0.279E+01 -.167E+03 0.342E+01 -.524E+00 0.473E+01 0.430E-04 0.503E-04 0.219E-02 0.300E+02 0.264E+02 0.823E+02 -.322E+02 -.303E+02 -.861E+02 0.219E+01 0.384E+01 0.386E+01 -.330E-03 0.133E-03 0.315E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 0.278E-03 0.401E-03 0.870E-03 0.300E+02 0.264E+02 0.823E+02 -.322E+02 -.303E+02 -.861E+02 0.219E+01 0.384E+01 0.386E+01 -.330E-03 0.133E-03 0.315E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 0.278E-03 0.401E-03 0.870E-03 0.324E+01 -.207E+02 -.396E+02 -.443E+01 0.249E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 0.634E-03 0.472E-04 -.817E-03 0.155E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.290E+00 0.718E+01 0.246E+01 0.447E-03 0.157E-04 -.358E-03 0.324E+01 -.207E+02 -.396E+02 -.443E+01 0.249E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 0.634E-03 0.472E-04 -.817E-03 0.155E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.290E+00 0.718E+01 0.246E+01 0.447E-03 0.157E-04 -.358E-03 -.488E+02 0.136E+02 -.104E+03 0.551E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.139E+01 0.264E-03 0.729E-04 -.545E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.225E+02 0.146E+03 -.634E+01 -.247E+01 0.315E+01 -.404E-04 -.273E-03 0.370E-04 -.488E+02 0.136E+02 -.104E+03 0.551E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.139E+01 0.264E-03 0.729E-04 -.545E-03 -.517E+02 -.201E+02 -.149E+03 0.581E+02 0.225E+02 0.146E+03 -.634E+01 -.247E+01 0.315E+01 -.404E-04 -.273E-03 0.370E-04 0.473E+02 0.155E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.596E+01 0.397E+01 0.159E+01 -.403E-03 0.119E-03 -.487E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.317E+01 0.120E-03 -.125E-03 -.578E-03 0.473E+02 0.155E+02 -.105E+03 -.533E+02 -.194E+02 0.103E+03 0.596E+01 0.397E+01 0.159E+01 -.403E-03 0.119E-03 -.487E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.317E+01 0.120E-03 -.125E-03 -.578E-03 -.344E+01 -.136E+02 -.491E+02 0.455E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.251E-03 0.378E-03 -.101E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.615E-01 0.745E+01 0.212E+01 0.717E-03 -.941E-04 -.420E-03 -.344E+01 -.136E+02 -.491E+02 0.455E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 0.251E-03 0.378E-03 -.101E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.615E-01 0.745E+01 0.212E+01 0.717E-03 -.941E-04 -.420E-03 0.610E+02 -.530E+02 -.211E+03 -.672E+02 0.583E+02 0.213E+03 0.618E+01 -.528E+01 -.227E+01 -.217E-03 -.326E-03 -.417E-04 0.384E+02 0.110E+02 -.391E+01 -.450E+02 -.127E+02 -.130E+00 0.663E+01 0.163E+01 0.402E+01 0.857E-04 -.110E-02 -.315E-03 0.610E+02 -.530E+02 -.211E+03 -.672E+02 0.583E+02 0.213E+03 0.618E+01 -.528E+01 -.227E+01 -.217E-03 -.326E-03 -.417E-04 0.384E+02 0.110E+02 -.391E+01 -.450E+02 -.127E+02 -.130E+00 0.663E+01 0.163E+01 0.402E+01 0.857E-04 -.110E-02 -.315E-03 -.131E+02 0.532E+02 -.245E+03 0.144E+02 -.589E+02 0.251E+03 -.133E+01 0.576E+01 -.606E+01 0.638E-03 -.327E-03 -.650E-03 -.331E+02 0.219E+02 -.602E+01 0.395E+02 -.246E+02 0.212E+01 -.633E+01 0.267E+01 0.388E+01 0.186E-03 -.506E-03 -.166E-03 -.131E+02 0.532E+02 -.245E+03 0.144E+02 -.589E+02 0.251E+03 -.133E+01 0.576E+01 -.606E+01 0.638E-03 -.327E-03 -.650E-03 -.331E+02 0.219E+02 -.602E+01 0.395E+02 -.246E+02 0.212E+01 -.633E+01 0.267E+01 0.388E+01 0.186E-03 -.506E-03 -.166E-03 ----------------------------------------------------------------------------------------------- -.330E+01 0.380E+02 0.151E+03 0.782E-13 -.814E-12 0.402E-11 0.335E+01 -.380E+02 -.152E+03 -.551E-01 0.407E-01 0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23407 -0.11501 15.13281 -0.001611 -0.015211 0.001097 3.37117 4.83529 15.13281 -0.001611 -0.015211 0.001097 6.95728 9.13614 21.22951 -0.006543 -0.015475 -0.006644 3.35205 4.18584 21.22951 -0.006543 -0.015475 -0.006644 3.25929 8.19620 19.00942 -0.025717 0.014045 0.009864 3.80453 1.50875 12.62400 -0.001129 0.058916 -0.035735 6.86453 3.24590 19.00942 -0.025717 0.014045 0.009864 0.19930 6.45904 12.62400 -0.001129 0.058916 -0.035735 0.89709 2.45607 18.78747 0.011172 -0.005416 -0.007131 6.30727 7.39076 12.30375 -0.002079 -0.001868 0.005198 4.50232 7.40637 18.78747 0.011172 -0.005416 -0.007131 2.70203 2.44047 12.30375 -0.002079 -0.001868 0.005198 3.34455 8.74997 20.47854 0.004338 -0.003959 -0.007954 3.89271 0.35100 11.76971 0.003179 -0.024179 -0.002350 6.94978 3.79967 20.47854 0.004338 -0.003959 -0.007954 0.28747 5.30130 11.76971 0.003179 -0.024179 -0.002350 3.12342 9.33846 18.13473 0.000223 0.005043 -0.002910 3.56304 0.99267 14.09463 -0.001939 -0.021422 0.021913 6.72865 4.38817 18.13473 0.000223 0.005043 -0.002910 -0.04220 5.94297 14.09463 -0.001939 -0.021422 0.021913 2.09579 7.27924 18.96113 -0.008735 -0.012767 -0.005881 5.10254 2.28204 12.69615 0.022097 -0.006221 0.009998 5.70102 2.32895 18.96113 -0.008735 -0.012767 -0.005881 1.49731 7.23233 12.69615 0.022097 -0.006221 0.009998 1.11548 0.60084 16.57730 0.018548 -0.013372 -0.005441 5.41995 8.79465 14.20647 0.011206 -0.016786 -0.029446 4.72072 5.55113 16.57730 0.018548 -0.013372 -0.005441 1.81471 3.84436 14.20647 0.011206 -0.016786 -0.029446 1.84826 5.18863 16.62747 0.003814 0.016679 0.013401 4.88943 4.59288 13.89112 -0.007270 -0.000724 -0.004983 5.45350 0.23833 16.62747 0.003814 0.016679 0.013401 1.28420 9.54318 13.89112 -0.007270 -0.000724 -0.004983 0.51683 7.71303 15.87530 0.012877 0.013883 0.021172 6.70674 1.89241 14.62747 0.021626 -0.008156 0.007103 4.12207 2.76274 15.87530 0.012877 0.013883 0.021172 3.10151 6.84271 14.62747 0.021626 -0.008156 0.007103 1.27922 0.58310 20.65227 -0.022052 -0.011490 -0.012589 1.26976 7.88832 22.00668 -0.023107 -0.012190 -0.004467 4.88445 5.53339 20.65227 -0.022052 -0.011490 -0.012589 4.87499 2.93802 22.00668 -0.023107 -0.012190 -0.004467 1.78282 5.50897 20.77997 -0.003850 -0.007803 -0.009603 1.85038 2.90959 21.97822 -0.002447 -0.004250 -0.000448 5.38806 0.55867 20.77997 -0.003850 -0.007803 -0.009603 5.45562 7.85988 21.97822 -0.002447 -0.004250 -0.000448 3.44714 5.10972 23.16157 -0.005629 0.011060 -0.005242 3.31732 3.36994 19.40370 -0.001323 0.004219 -0.008083 7.05238 0.15942 23.16157 -0.005629 0.011060 -0.005242 6.92256 8.32023 19.40370 -0.001323 0.004219 -0.008083 0.93605 1.34004 17.18456 -0.000313 0.008529 0.006589 5.74611 8.26011 13.36908 0.009318 0.000890 0.018329 4.54129 6.29034 17.18456 -0.000313 0.008529 0.006589 2.14088 3.30981 13.36908 0.009318 0.000890 0.018329 1.84477 0.08716 16.97523 -0.008115 0.013765 -0.004294 4.73110 9.44574 13.91184 -0.001832 0.004645 0.006054 5.45001 5.03746 16.97523 -0.008115 0.013765 -0.004294 1.12586 4.49544 13.91184 -0.001832 0.004645 0.006054 1.12188 4.61595 16.31891 -0.006287 -0.015319 -0.009466 5.73956 5.12243 13.91877 0.009340 0.002184 -0.001058 4.72711 9.56625 16.31891 -0.006287 -0.015319 -0.009466 2.13432 0.17213 13.91877 0.009340 0.002184 -0.001058 1.47111 6.09835 16.53031 0.000689 -0.013595 0.004679 4.98048 3.83462 13.24102 0.005727 0.003878 0.006222 5.07635 1.14805 16.53031 0.000689 -0.013595 0.004679 1.37525 8.78492 13.24102 0.005727 0.003878 0.006222 1.40034 7.89884 15.47852 0.004199 -0.004745 0.004653 6.10159 1.99680 13.78908 -0.010148 0.010565 -0.008219 5.00557 2.94855 15.47852 0.004199 -0.004745 0.004653 2.49635 6.94710 13.78908 -0.010148 0.010565 -0.008219 0.15774 7.03215 15.17270 0.003320 -0.012589 -0.006069 0.32654 2.37554 14.41726 -0.001270 0.001748 0.004245 3.76297 2.08186 15.17270 0.003320 -0.012589 -0.006069 3.93177 7.32584 14.41726 -0.001270 0.001748 0.004245 1.12018 1.17092 19.85109 0.006133 0.008742 0.019826 1.24015 6.95107 21.67283 -0.008399 0.009328 0.003341 4.72541 6.12122 19.85109 0.006133 0.008742 0.019826 4.84539 2.00078 21.67283 -0.008399 0.009328 0.003341 2.10031 0.05406 20.45456 0.014051 0.003281 0.001146 2.11145 8.20679 21.57579 0.005502 0.005315 -0.011026 5.70554 5.00436 20.45456 0.014051 0.003281 0.001146 5.71669 3.25649 21.57579 0.005502 0.005315 -0.011026 0.97315 4.96684 20.55322 -0.001490 0.000210 0.008626 1.00385 3.21172 21.55396 -0.001132 0.011189 0.001449 4.57839 0.01654 20.55322 -0.001490 0.000210 0.008626 4.60909 8.16201 21.55396 -0.001132 0.011189 0.001449 1.95295 6.10735 19.96872 -0.007208 0.001914 0.001144 1.85430 1.95995 21.69260 0.004206 0.008754 0.001168 5.55819 1.15705 19.96872 -0.007208 0.001914 0.001144 5.45953 6.91024 21.69260 0.004206 0.008754 0.001168 2.72807 5.70018 23.44473 0.006239 0.002257 -0.011360 2.49612 3.15872 18.89972 -0.004742 0.006270 0.008446 6.33331 0.74988 23.44473 0.006239 0.002257 -0.011360 6.10135 8.10902 18.89972 -0.004742 0.006270 0.008446 -0.02923 -0.49198 23.87208 -0.012330 -0.002565 0.006693 0.50019 7.98131 18.91452 -0.001104 0.002792 0.008041 3.57601 4.45831 23.87208 -0.012330 -0.002565 0.006693 4.10542 3.03101 18.91452 -0.001104 0.002792 0.008041 ----------------------------------------------------------------------------------- total drift: -0.003812 -0.001632 -0.002045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7740002089 eV energy without entropy= -504.7740002052 energy(sigma->0) = -504.77400021 d Force = 0.3732276E-03[ 0.333E-03, 0.414E-03] d Energy = 0.3803618E-03-0.713E-05 d Force =-0.2740735E+01[-0.274E+01,-0.274E+01] d Ewald =-0.2740735E+01-0.999E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000380 1 .order -0.000373 -0.000414 -0.000333 (g-gl).g = 0.292E-02 g.g = 0.269E-02 gl.gl = 0.235E-02 g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho =-0.193E-03 gamma = 1.24370 trial = 0.16856 opt step = 0.67424 (harmonic = 0.86248) maximal distance =0.00337180 next E = -504.774678 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5012302E-03 (-0.3787329E-01) number of electron 320.0000005 magnetization augmentation part 24.2955048 magnetization free energy = -0.499463235755E+03 energy without entropy= -0.499463235751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6161652E-03 (-0.8195116E-03) number of electron 320.0000005 magnetization augmentation part 24.2951533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.499463851920E+03 energy without entropy= -0.499463851916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5151513E-04 (-0.2483078E-04) number of electron 320.0000005 magnetization augmentation part 24.2955046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 0.9336 1.6105 free energy = -0.499463800405E+03 energy without entropy= -0.499463800401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1347551E-04 (-0.1272689E-04) number of electron 320.0000005 magnetization augmentation part 24.2955012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.1962 0.9122 0.9122 free energy = -0.499463786930E+03 energy without entropy= -0.499463786925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5031143E-06 (-0.1987441E-05) number of electron 320.0000005 magnetization augmentation part 24.2955012 magnetization free energy = -0.499463786427E+03 energy without entropy= -0.499463786422E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6335 2 -41.6335 3 -44.6105 4 -44.6105 5-100.0741 6 -96.0144 7-100.0741 8 -96.0144 9 -79.8437 10 -75.6779 11 -79.8437 12 -75.6779 13 -80.1694 14 -75.2701 15 -80.1694 16 -75.2701 17 -79.4058 18 -76.1759 19 -79.4058 20 -76.1759 21 -79.7624 22 -75.9211 23 -79.7624 24 -75.9211 25 -78.5578 26 -77.0770 27 -78.5578 28 -77.0770 29 -78.3970 30 -76.6568 31 -78.3970 32 -76.6568 33 -77.5493 34 -77.2839 35 -77.5493 36 -77.2839 37 -80.7492 38 -80.7458 39 -80.7492 40 -80.7458 41 -80.6971 42 -80.5412 43 -80.6971 44 -80.5412 45 -81.6591 46 -79.8916 47 -81.6591 48 -79.8916 49 -42.4864 50 -39.3653 51 -42.4864 52 -39.3653 53 -42.3433 54 -40.5039 55 -42.3433 56 -40.5039 57 -42.2824 58 -39.8388 59 -42.2824 60 -39.8388 61 -41.8333 62 -39.7573 63 -41.8333 64 -39.7573 65 -41.3685 66 -39.7173 67 -41.3685 68 -39.7173 69 -40.0381 70 -41.0025 71 -40.0381 72 -41.0025 73 -43.7563 74 -44.1719 75 -43.7563 76 -44.1719 77 -44.1087 78 -44.1444 79 -44.1087 80 -44.1444 81 -44.0178 82 -44.0697 83 -44.0178 84 -44.0697 85 -43.4396 86 -44.0177 87 -43.4396 88 -44.0177 89 -45.5235 90 -43.2833 91 -45.5235 92 -43.2833 93 -45.4768 94 -43.2371 95 -45.4768 96 -43.2371 E-fermi : -1.7082 XC(G=0): -4.2453 alpha+bet : -3.1374 Fermi energy: -1.7082306404 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5256 2.00000 2 -28.5077 2.00000 3 -26.3614 2.00000 4 -26.3525 2.00000 5 -25.7170 2.00000 6 -25.6234 2.00000 7 -25.5184 2.00000 8 -25.4370 2.00000 9 -25.4061 2.00000 10 -25.1805 2.00000 11 -25.0538 2.00000 12 -25.0087 2.00000 13 -24.6170 2.00000 14 -24.6094 2.00000 15 -24.4309 2.00000 16 -24.4086 2.00000 17 -24.3860 2.00000 18 -24.3649 2.00000 19 -24.3219 2.00000 20 -24.3107 2.00000 21 -24.1368 2.00000 22 -24.0329 2.00000 23 -23.3168 2.00000 24 -23.2933 2.00000 25 -23.1288 2.00000 26 -23.1275 2.00000 27 -22.1730 2.00000 28 -22.1730 2.00000 29 -21.8268 2.00000 30 -21.8186 2.00000 31 -21.6101 2.00000 32 -21.5261 2.00000 33 -21.3116 2.00000 34 -21.1994 2.00000 35 -20.3568 2.00000 36 -20.2890 2.00000 37 -20.2732 2.00000 38 -20.2433 2.00000 39 -20.1080 2.00000 40 -20.0361 2.00000 41 -14.8355 2.00000 42 -14.4380 2.00000 43 -14.2264 2.00000 44 -14.2036 2.00000 45 -13.8535 2.00000 46 -13.7264 2.00000 47 -13.4601 2.00000 48 -13.1257 2.00000 49 -12.9548 2.00000 50 -12.8426 2.00000 51 -12.8300 2.00000 52 -12.7972 2.00000 53 -12.5877 2.00000 54 -12.5597 2.00000 55 -12.0651 2.00000 56 -11.8505 2.00000 57 -11.7628 2.00000 58 -11.6245 2.00000 59 -11.5693 2.00000 60 -11.3353 2.00000 61 -11.3047 2.00000 62 -11.2201 2.00000 63 -11.0136 2.00000 64 -10.8266 2.00000 65 -10.8113 2.00000 66 -10.7335 2.00000 67 -10.6843 2.00000 68 -10.6792 2.00000 69 -10.5897 2.00000 70 -10.4573 2.00000 71 -10.4062 2.00000 72 -10.2192 2.00000 73 -10.1652 2.00000 74 -10.0542 2.00000 75 -10.0384 2.00000 76 -10.0190 2.00000 77 -9.9766 2.00000 78 -9.7755 2.00000 79 -9.7491 2.00000 80 -9.7447 2.00000 81 -9.7326 2.00000 82 -9.6174 2.00000 83 -9.5936 2.00000 84 -9.4888 2.00000 85 -9.1778 2.00000 86 -8.8797 2.00000 87 -8.7157 2.00000 88 -8.6936 2.00000 89 -8.5047 2.00000 90 -8.4911 2.00000 91 -8.4852 2.00000 92 -8.3576 2.00000 93 -8.3457 2.00000 94 -8.3184 2.00000 95 -8.2042 2.00000 96 -8.1483 2.00000 97 -8.0905 2.00000 98 -8.0712 2.00000 99 -7.9680 2.00000 100 -7.9648 2.00000 101 -7.9027 2.00000 102 -7.8970 2.00000 103 -7.8852 2.00000 104 -7.8352 2.00000 105 -7.8131 2.00000 106 -7.7984 2.00000 107 -7.7452 2.00000 108 -7.7360 2.00000 109 -7.7185 2.00000 110 -7.5125 2.00000 111 -7.5021 2.00000 112 -7.4643 2.00000 113 -7.4382 2.00000 114 -7.3117 2.00000 115 -7.1289 2.00000 116 -6.9380 2.00000 117 -6.8056 2.00000 118 -6.7710 2.00000 119 -6.7482 2.00000 120 -6.7098 2.00000 121 -6.7062 2.00000 122 -6.6724 2.00000 123 -6.4808 2.00000 124 -6.4758 2.00000 125 -6.3341 2.00000 126 -6.3209 2.00000 127 -6.2275 2.00000 128 -6.2220 2.00000 129 -6.1740 2.00000 130 -6.0422 2.00000 131 -6.0336 2.00000 132 -5.9747 2.00000 133 -5.3828 2.00000 134 -5.3047 2.00000 135 -5.3040 2.00000 136 -5.1960 2.00000 137 -5.0252 2.00000 138 -4.9628 2.00000 139 -4.8333 2.00000 140 -4.7592 2.00000 141 -4.4974 2.00000 142 -4.4775 2.00000 143 -4.4207 2.00000 144 -4.2785 2.00000 145 -4.2633 2.00000 146 -4.1448 2.00000 147 -3.9145 2.00000 148 -3.8922 2.00000 149 -3.7992 2.00000 150 -3.7880 2.00000 151 -3.6883 2.00000 152 -3.6673 2.00000 153 -3.5665 2.00000 154 -3.4286 2.00000 155 -2.4514 2.00000 156 -2.3898 2.00000 157 -2.2281 2.00000 158 -2.1267 2.00000 159 -1.9278 2.00000 160 -1.9020 2.00000 161 -1.5180 0.00000 162 -0.3116 0.00000 163 -0.0059 0.00000 164 0.3531 0.00000 165 1.0453 0.00000 166 1.2527 0.00000 167 1.4948 0.00000 168 1.8508 0.00000 169 1.9594 0.00000 170 1.9760 0.00000 171 1.9942 0.00000 172 2.2191 0.00000 173 2.4559 0.00000 174 2.5169 0.00000 175 2.6909 0.00000 176 2.7740 0.00000 177 2.8586 0.00000 178 2.9506 0.00000 179 2.9928 0.00000 180 3.0088 0.00000 181 3.0095 0.00000 182 3.1649 0.00000 183 3.1826 0.00000 184 3.2777 0.00000 185 3.3540 0.00000 186 3.4939 0.00000 187 3.5537 0.00000 188 3.7341 0.00000 189 3.7582 0.00000 190 3.7730 0.00000 191 3.8076 0.00000 192 3.9503 0.00000 193 4.1184 0.00000 194 4.1264 0.00000 195 4.1567 0.00000 196 4.2166 0.00000 197 4.2908 0.00000 198 4.4578 0.00000 199 4.4887 0.00000 200 4.6322 0.00000 201 4.7130 0.00000 202 4.9209 0.00000 203 4.9704 0.00000 204 5.0237 0.00000 205 5.1829 0.00000 206 5.2344 0.00000 207 5.2735 0.00000 208 5.2841 0.00000 209 5.3140 0.00000 210 5.3421 0.00000 211 5.4654 0.00000 212 5.4968 0.00000 213 5.5553 0.00000 214 5.5852 0.00000 215 5.6401 0.00000 216 5.6478 0.00000 217 5.7151 0.00000 218 5.7843 0.00000 219 5.8281 0.00000 220 5.8793 0.00000 221 5.8986 0.00000 222 5.9591 0.00000 223 5.9612 0.00000 224 6.0539 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5189 2.00000 2 -28.5100 2.00000 3 -26.3588 2.00000 4 -26.3543 2.00000 5 -25.6986 2.00000 6 -25.6537 2.00000 7 -25.4947 2.00000 8 -25.4558 2.00000 9 -25.3612 2.00000 10 -25.2487 2.00000 11 -25.0474 2.00000 12 -25.0258 2.00000 13 -24.6729 2.00000 14 -24.6602 2.00000 15 -24.4316 2.00000 16 -24.4243 2.00000 17 -24.4173 2.00000 18 -24.4132 2.00000 19 -24.2093 2.00000 20 -24.1781 2.00000 21 -24.1146 2.00000 22 -24.0376 2.00000 23 -23.3119 2.00000 24 -23.3001 2.00000 25 -23.1287 2.00000 26 -23.1280 2.00000 27 -22.1701 2.00000 28 -22.1698 2.00000 29 -21.8542 2.00000 30 -21.8529 2.00000 31 -21.5663 2.00000 32 -21.5236 2.00000 33 -21.2748 2.00000 34 -21.2220 2.00000 35 -20.3389 2.00000 36 -20.2985 2.00000 37 -20.2753 2.00000 38 -20.2669 2.00000 39 -20.0843 2.00000 40 -20.0482 2.00000 41 -14.8104 2.00000 42 -14.6341 2.00000 43 -14.2212 2.00000 44 -14.2093 2.00000 45 -13.8581 2.00000 46 -13.7789 2.00000 47 -13.3153 2.00000 48 -13.2630 2.00000 49 -13.0813 2.00000 50 -13.0158 2.00000 51 -12.7713 2.00000 52 -12.7412 2.00000 53 -12.5612 2.00000 54 -12.4964 2.00000 55 -11.9768 2.00000 56 -11.9229 2.00000 57 -11.5912 2.00000 58 -11.5170 2.00000 59 -11.4765 2.00000 60 -11.2812 2.00000 61 -11.2532 2.00000 62 -11.2198 2.00000 63 -10.9689 2.00000 64 -10.8511 2.00000 65 -10.8137 2.00000 66 -10.7617 2.00000 67 -10.7191 2.00000 68 -10.6419 2.00000 69 -10.5757 2.00000 70 -10.4797 2.00000 71 -10.2848 2.00000 72 -10.2117 2.00000 73 -10.1095 2.00000 74 -10.0693 2.00000 75 -10.0334 2.00000 76 -9.9932 2.00000 77 -9.9652 2.00000 78 -9.9651 2.00000 79 -9.7689 2.00000 80 -9.7520 2.00000 81 -9.6851 2.00000 82 -9.5779 2.00000 83 -9.5633 2.00000 84 -9.4635 2.00000 85 -9.1234 2.00000 86 -8.8807 2.00000 87 -8.8057 2.00000 88 -8.7100 2.00000 89 -8.5739 2.00000 90 -8.5511 2.00000 91 -8.3950 2.00000 92 -8.3655 2.00000 93 -8.3151 2.00000 94 -8.2808 2.00000 95 -8.1990 2.00000 96 -8.1190 2.00000 97 -8.0915 2.00000 98 -8.0752 2.00000 99 -8.0515 2.00000 100 -8.0294 2.00000 101 -8.0074 2.00000 102 -7.9691 2.00000 103 -7.9258 2.00000 104 -7.8241 2.00000 105 -7.8065 2.00000 106 -7.7550 2.00000 107 -7.7293 2.00000 108 -7.7006 2.00000 109 -7.6515 2.00000 110 -7.5247 2.00000 111 -7.4849 2.00000 112 -7.4776 2.00000 113 -7.4412 2.00000 114 -7.4304 2.00000 115 -7.0714 2.00000 116 -7.0311 2.00000 117 -6.8280 2.00000 118 -6.8114 2.00000 119 -6.7251 2.00000 120 -6.7071 2.00000 121 -6.6691 2.00000 122 -6.6234 2.00000 123 -6.4115 2.00000 124 -6.4006 2.00000 125 -6.3406 2.00000 126 -6.3289 2.00000 127 -6.2836 2.00000 128 -6.1968 2.00000 129 -6.1728 2.00000 130 -6.1600 2.00000 131 -6.0896 2.00000 132 -6.0665 2.00000 133 -5.3785 2.00000 134 -5.3440 2.00000 135 -5.2951 2.00000 136 -5.2091 2.00000 137 -5.0015 2.00000 138 -4.9649 2.00000 139 -4.8187 2.00000 140 -4.7884 2.00000 141 -4.4948 2.00000 142 -4.4906 2.00000 143 -4.3626 2.00000 144 -4.3069 2.00000 145 -4.2675 2.00000 146 -4.2209 2.00000 147 -3.9306 2.00000 148 -3.9220 2.00000 149 -3.7719 2.00000 150 -3.7599 2.00000 151 -3.6896 2.00000 152 -3.6889 2.00000 153 -3.5214 2.00000 154 -3.4530 2.00000 155 -2.4222 2.00000 156 -2.3930 2.00000 157 -2.1992 2.00000 158 -2.1491 2.00000 159 -1.9285 2.00000 160 -1.9163 2.00000 161 -1.1712 0.00000 162 -0.4591 0.00000 163 0.3393 0.00000 164 0.4171 0.00000 165 0.7653 0.00000 166 1.1529 0.00000 167 1.5256 0.00000 168 1.6095 0.00000 169 1.7876 0.00000 170 1.8638 0.00000 171 2.1876 0.00000 172 2.3508 0.00000 173 2.4606 0.00000 174 2.4887 0.00000 175 2.5969 0.00000 176 2.7290 0.00000 177 2.7692 0.00000 178 2.9244 0.00000 179 3.0735 0.00000 180 3.0906 0.00000 181 3.1437 0.00000 182 3.1644 0.00000 183 3.2996 0.00000 184 3.3736 0.00000 185 3.3834 0.00000 186 3.4723 0.00000 187 3.5330 0.00000 188 3.7147 0.00000 189 3.7659 0.00000 190 3.8259 0.00000 191 3.8918 0.00000 192 4.0465 0.00000 193 4.1780 0.00000 194 4.2052 0.00000 195 4.2658 0.00000 196 4.3689 0.00000 197 4.4644 0.00000 198 4.5194 0.00000 199 4.6018 0.00000 200 4.6470 0.00000 201 4.7913 0.00000 202 4.8130 0.00000 203 4.8867 0.00000 204 4.9751 0.00000 205 5.0019 0.00000 206 5.1152 0.00000 207 5.1156 0.00000 208 5.2089 0.00000 209 5.2906 0.00000 210 5.4096 0.00000 211 5.4222 0.00000 212 5.5073 0.00000 213 5.5221 0.00000 214 5.5430 0.00000 215 5.6166 0.00000 216 5.6339 0.00000 217 5.7433 0.00000 218 5.7855 0.00000 219 5.8043 0.00000 220 5.8382 0.00000 221 5.9136 0.00000 222 5.9314 0.00000 223 6.0051 0.00000 224 6.0260 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5167 2.00000 2 -28.5167 2.00000 3 -26.3569 2.00000 4 -26.3569 2.00000 5 -25.6646 2.00000 6 -25.6646 2.00000 7 -25.5337 2.00000 8 -25.5337 2.00000 9 -25.2125 2.00000 10 -25.2125 2.00000 11 -25.0672 2.00000 12 -25.0672 2.00000 13 -24.6115 2.00000 14 -24.6115 2.00000 15 -24.4198 2.00000 16 -24.4198 2.00000 17 -24.3751 2.00000 18 -24.3751 2.00000 19 -24.3170 2.00000 20 -24.3170 2.00000 21 -24.0803 2.00000 22 -24.0803 2.00000 23 -23.3054 2.00000 24 -23.3054 2.00000 25 -23.1283 2.00000 26 -23.1283 2.00000 27 -22.1730 2.00000 28 -22.1730 2.00000 29 -21.8241 2.00000 30 -21.8241 2.00000 31 -21.5658 2.00000 32 -21.5658 2.00000 33 -21.2601 2.00000 34 -21.2601 2.00000 35 -20.3185 2.00000 36 -20.3185 2.00000 37 -20.2571 2.00000 38 -20.2571 2.00000 39 -20.0738 2.00000 40 -20.0738 2.00000 41 -14.6893 2.00000 42 -14.6893 2.00000 43 -14.2156 2.00000 44 -14.2156 2.00000 45 -13.6167 2.00000 46 -13.6167 2.00000 47 -13.4264 2.00000 48 -13.4264 2.00000 49 -12.9002 2.00000 50 -12.9002 2.00000 51 -12.8177 2.00000 52 -12.8177 2.00000 53 -12.6137 2.00000 54 -12.6137 2.00000 55 -11.9070 2.00000 56 -11.9070 2.00000 57 -11.6346 2.00000 58 -11.6346 2.00000 59 -11.4787 2.00000 60 -11.4787 2.00000 61 -11.2860 2.00000 62 -11.2860 2.00000 63 -10.8983 2.00000 64 -10.8983 2.00000 65 -10.7709 2.00000 66 -10.7709 2.00000 67 -10.7400 2.00000 68 -10.7400 2.00000 69 -10.5753 2.00000 70 -10.5753 2.00000 71 -10.2787 2.00000 72 -10.2787 2.00000 73 -10.0873 2.00000 74 -10.0873 2.00000 75 -10.0226 2.00000 76 -10.0226 2.00000 77 -9.8307 2.00000 78 -9.8307 2.00000 79 -9.7243 2.00000 80 -9.7243 2.00000 81 -9.6992 2.00000 82 -9.6992 2.00000 83 -9.5784 2.00000 84 -9.5784 2.00000 85 -8.9947 2.00000 86 -8.9947 2.00000 87 -8.7025 2.00000 88 -8.7025 2.00000 89 -8.5145 2.00000 90 -8.5145 2.00000 91 -8.4460 2.00000 92 -8.4460 2.00000 93 -8.3258 2.00000 94 -8.3258 2.00000 95 -8.1454 2.00000 96 -8.1454 2.00000 97 -8.0785 2.00000 98 -8.0785 2.00000 99 -8.0148 2.00000 100 -8.0148 2.00000 101 -7.9427 2.00000 102 -7.9427 2.00000 103 -7.8437 2.00000 104 -7.8437 2.00000 105 -7.7520 2.00000 106 -7.7520 2.00000 107 -7.7263 2.00000 108 -7.7263 2.00000 109 -7.5560 2.00000 110 -7.5560 2.00000 111 -7.4697 2.00000 112 -7.4697 2.00000 113 -7.4358 2.00000 114 -7.4358 2.00000 115 -7.0832 2.00000 116 -7.0832 2.00000 117 -6.8741 2.00000 118 -6.8741 2.00000 119 -6.7034 2.00000 120 -6.7034 2.00000 121 -6.6652 2.00000 122 -6.6652 2.00000 123 -6.4353 2.00000 124 -6.4353 2.00000 125 -6.3021 2.00000 126 -6.3021 2.00000 127 -6.2017 2.00000 128 -6.2017 2.00000 129 -6.1472 2.00000 130 -6.1472 2.00000 131 -6.0108 2.00000 132 -6.0108 2.00000 133 -5.3206 2.00000 134 -5.3206 2.00000 135 -5.2410 2.00000 136 -5.2410 2.00000 137 -5.0093 2.00000 138 -5.0093 2.00000 139 -4.7902 2.00000 140 -4.7902 2.00000 141 -4.4761 2.00000 142 -4.4761 2.00000 143 -4.3249 2.00000 144 -4.3249 2.00000 145 -4.2524 2.00000 146 -4.2524 2.00000 147 -3.9204 2.00000 148 -3.9204 2.00000 149 -3.7594 2.00000 150 -3.7594 2.00000 151 -3.7091 2.00000 152 -3.7091 2.00000 153 -3.4902 2.00000 154 -3.4902 2.00000 155 -2.4122 2.00000 156 -2.4122 2.00000 157 -2.1771 2.00000 158 -2.1771 2.00000 159 -1.9207 2.00000 160 -1.9207 2.00000 161 -1.0982 0.00000 162 -1.0982 0.00000 163 0.4083 0.00000 164 0.4083 0.00000 165 1.2304 0.00000 166 1.2304 0.00000 167 1.5798 0.00000 168 1.5798 0.00000 169 1.8865 0.00000 170 1.8865 0.00000 171 2.1553 0.00000 172 2.1553 0.00000 173 2.4678 0.00000 174 2.4678 0.00000 175 2.6495 0.00000 176 2.6495 0.00000 177 2.9059 0.00000 178 2.9059 0.00000 179 3.0203 0.00000 180 3.0203 0.00000 181 3.1097 0.00000 182 3.1097 0.00000 183 3.2379 0.00000 184 3.2379 0.00000 185 3.4050 0.00000 186 3.4050 0.00000 187 3.5887 0.00000 188 3.5887 0.00000 189 3.7366 0.00000 190 3.7366 0.00000 191 3.9428 0.00000 192 3.9428 0.00000 193 4.2812 0.00000 194 4.2812 0.00000 195 4.4022 0.00000 196 4.4022 0.00000 197 4.4947 0.00000 198 4.4947 0.00000 199 4.6038 0.00000 200 4.6038 0.00000 201 4.7636 0.00000 202 4.7636 0.00000 203 4.9538 0.00000 204 4.9538 0.00000 205 4.9967 0.00000 206 4.9967 0.00000 207 5.1850 0.00000 208 5.1850 0.00000 209 5.2046 0.00000 210 5.2046 0.00000 211 5.4363 0.00000 212 5.4363 0.00000 213 5.5427 0.00000 214 5.5427 0.00000 215 5.6165 0.00000 216 5.6165 0.00000 217 5.6922 0.00000 218 5.6922 0.00000 219 5.8181 0.00000 220 5.8181 0.00000 221 5.9096 0.00000 222 5.9096 0.00000 223 5.9485 0.00000 224 5.9485 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5147 2.00000 2 -28.5143 2.00000 3 -26.3577 2.00000 4 -26.3553 2.00000 5 -25.6608 2.00000 6 -25.6436 2.00000 7 -25.5588 2.00000 8 -25.5478 2.00000 9 -25.2124 2.00000 10 -25.1886 2.00000 11 -25.0902 2.00000 12 -25.0781 2.00000 13 -24.6774 2.00000 14 -24.6747 2.00000 15 -24.4281 2.00000 16 -24.4198 2.00000 17 -24.4183 2.00000 18 -24.4153 2.00000 19 -24.1958 2.00000 20 -24.1955 2.00000 21 -24.0719 2.00000 22 -24.0682 2.00000 23 -23.3129 2.00000 24 -23.2987 2.00000 25 -23.1300 2.00000 26 -23.1276 2.00000 27 -22.1723 2.00000 28 -22.1677 2.00000 29 -21.8612 2.00000 30 -21.8512 2.00000 31 -21.5542 2.00000 32 -21.5214 2.00000 33 -21.2808 2.00000 34 -21.2249 2.00000 35 -20.3393 2.00000 36 -20.3019 2.00000 37 -20.2718 2.00000 38 -20.2665 2.00000 39 -20.0917 2.00000 40 -20.0408 2.00000 41 -14.7644 2.00000 42 -14.7157 2.00000 43 -14.2245 2.00000 44 -14.2067 2.00000 45 -13.7283 2.00000 46 -13.7168 2.00000 47 -13.4104 2.00000 48 -13.3475 2.00000 49 -13.0806 2.00000 50 -13.0392 2.00000 51 -12.8037 2.00000 52 -12.7272 2.00000 53 -12.5442 2.00000 54 -12.5319 2.00000 55 -11.8561 2.00000 56 -11.7688 2.00000 57 -11.6764 2.00000 58 -11.6460 2.00000 59 -11.4413 2.00000 60 -11.3184 2.00000 61 -11.2939 2.00000 62 -11.1322 2.00000 63 -10.9699 2.00000 64 -10.8714 2.00000 65 -10.8012 2.00000 66 -10.7907 2.00000 67 -10.7327 2.00000 68 -10.6611 2.00000 69 -10.6000 2.00000 70 -10.4504 2.00000 71 -10.2309 2.00000 72 -10.2190 2.00000 73 -10.0800 2.00000 74 -10.0764 2.00000 75 -10.0247 2.00000 76 -9.9868 2.00000 77 -9.9778 2.00000 78 -9.9322 2.00000 79 -9.7304 2.00000 80 -9.6852 2.00000 81 -9.6750 2.00000 82 -9.6714 2.00000 83 -9.5566 2.00000 84 -9.5396 2.00000 85 -9.0745 2.00000 86 -9.0181 2.00000 87 -8.7517 2.00000 88 -8.7386 2.00000 89 -8.6174 2.00000 90 -8.5619 2.00000 91 -8.3952 2.00000 92 -8.3764 2.00000 93 -8.2901 2.00000 94 -8.2760 2.00000 95 -8.1631 2.00000 96 -8.1602 2.00000 97 -8.1038 2.00000 98 -8.0892 2.00000 99 -8.0397 2.00000 100 -8.0342 2.00000 101 -7.9800 2.00000 102 -7.9662 2.00000 103 -7.8812 2.00000 104 -7.8450 2.00000 105 -7.7719 2.00000 106 -7.7466 2.00000 107 -7.6649 2.00000 108 -7.6547 2.00000 109 -7.5720 2.00000 110 -7.5466 2.00000 111 -7.5438 2.00000 112 -7.4544 2.00000 113 -7.4369 2.00000 114 -7.3911 2.00000 115 -7.1713 2.00000 116 -7.0347 2.00000 117 -6.9737 2.00000 118 -6.7563 2.00000 119 -6.7271 2.00000 120 -6.7138 2.00000 121 -6.6543 2.00000 122 -6.6465 2.00000 123 -6.4566 2.00000 124 -6.3779 2.00000 125 -6.3474 2.00000 126 -6.2764 2.00000 127 -6.2578 2.00000 128 -6.2176 2.00000 129 -6.1748 2.00000 130 -6.1610 2.00000 131 -6.0796 2.00000 132 -6.0675 2.00000 133 -5.4031 2.00000 134 -5.3228 2.00000 135 -5.2878 2.00000 136 -5.1838 2.00000 137 -5.0115 2.00000 138 -4.9360 2.00000 139 -4.8279 2.00000 140 -4.8251 2.00000 141 -4.5288 2.00000 142 -4.4168 2.00000 143 -4.3824 2.00000 144 -4.3263 2.00000 145 -4.2453 2.00000 146 -4.2278 2.00000 147 -3.9311 2.00000 148 -3.9161 2.00000 149 -3.8162 2.00000 150 -3.7282 2.00000 151 -3.7016 2.00000 152 -3.7007 2.00000 153 -3.5009 2.00000 154 -3.4514 2.00000 155 -2.4318 2.00000 156 -2.3924 2.00000 157 -2.2070 2.00000 158 -2.1362 2.00000 159 -1.9290 2.00000 160 -1.9116 2.00000 161 -0.9085 0.00000 162 -0.7537 0.00000 163 0.2049 0.00000 164 0.3177 0.00000 165 0.9162 0.00000 166 1.0832 0.00000 167 1.5544 0.00000 168 1.6888 0.00000 169 2.0549 0.00000 170 2.0990 0.00000 171 2.1089 0.00000 172 2.2958 0.00000 173 2.4908 0.00000 174 2.5454 0.00000 175 2.6442 0.00000 176 2.6792 0.00000 177 2.8483 0.00000 178 2.9123 0.00000 179 2.9946 0.00000 180 3.1199 0.00000 181 3.1504 0.00000 182 3.1725 0.00000 183 3.2414 0.00000 184 3.2681 0.00000 185 3.3426 0.00000 186 3.4233 0.00000 187 3.5993 0.00000 188 3.6247 0.00000 189 3.6967 0.00000 190 3.7236 0.00000 191 3.8747 0.00000 192 3.9006 0.00000 193 4.1632 0.00000 194 4.1659 0.00000 195 4.3236 0.00000 196 4.3934 0.00000 197 4.4674 0.00000 198 4.4846 0.00000 199 4.6535 0.00000 200 4.6886 0.00000 201 4.7971 0.00000 202 4.8241 0.00000 203 4.8570 0.00000 204 4.9721 0.00000 205 5.0106 0.00000 206 5.0175 0.00000 207 5.0571 0.00000 208 5.1938 0.00000 209 5.2600 0.00000 210 5.3503 0.00000 211 5.4051 0.00000 212 5.4910 0.00000 213 5.5815 0.00000 214 5.5994 0.00000 215 5.6531 0.00000 216 5.6601 0.00000 217 5.6862 0.00000 218 5.7316 0.00000 219 5.7787 0.00000 220 5.8365 0.00000 221 5.8854 0.00000 222 5.8873 0.00000 223 5.9391 0.00000 224 6.0167 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.010 -0.001 -0.005 6.910 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.010 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.010 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.119 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.010 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289184 Edisp (eV): -5.31071 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78681.48145 79070.75334-85589.31926 -392.87994 383.99106 322.72644 Hartree 83456.87443 83793.48250-77829.79443 -201.03995 188.80998 187.89012 E(xc) -1470.75526 -1470.17076 -1473.85462 -0.92164 1.02558 0.88104 Local ************************159053.93122 557.96273 -534.19356 -483.59953 n-local -842.97417 -835.71245 -856.94704 -3.01728 0.67819 0.99132 augment 207.10692 208.92733 219.99579 2.29914 -2.51545 -1.65566 Kinetic 6067.88287 6080.94831 6266.08145 38.01320 -37.59992 -28.32206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70650 -6.44142 -5.83430 0.07816 -0.13063 -0.00859 ------------------------------------------------------------------------------------- Total 3.38531 1.24414 -3.00255 0.49442 0.06525 -1.09691 in kB 2.92221 1.07394 -2.59181 0.42679 0.05632 -0.94686 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.326E+01 0.153E+01 0.145E+03 -.270E+01 -.101E+01 -.147E+03 -.563E+00 -.555E+00 0.149E+01 -.237E-04 -.510E-04 0.128E-02 0.326E+01 0.153E+01 0.145E+03 -.270E+01 -.101E+01 -.147E+03 -.563E+00 -.555E+00 0.149E+01 -.237E-04 -.510E-04 0.128E-02 -.139E+00 0.648E+00 -.279E+03 -.115E+00 -.126E+01 0.278E+03 0.249E+00 0.611E+00 0.108E+01 -.224E-03 -.448E-04 -.119E-02 -.139E+00 0.648E+00 -.279E+03 -.115E+00 -.126E+01 0.278E+03 0.249E+00 0.611E+00 0.108E+01 -.224E-03 -.448E-04 -.119E-02 -.929E+01 -.687E+01 -.289E+03 0.798E+01 0.840E+01 0.283E+03 0.132E+01 -.152E+01 0.594E+01 -.125E-04 -.784E-04 -.183E-02 0.513E+01 0.215E+01 0.992E+03 -.635E+01 -.506E+01 -.998E+03 0.123E+01 0.287E+01 0.606E+01 -.297E-03 0.207E-03 0.676E-02 -.929E+01 -.687E+01 -.289E+03 0.798E+01 0.840E+01 0.283E+03 0.132E+01 -.152E+01 0.594E+01 -.125E-04 -.784E-04 -.183E-02 0.513E+01 0.215E+01 0.992E+03 -.635E+01 -.506E+01 -.998E+03 0.123E+01 0.287E+01 0.606E+01 -.297E-03 0.207E-03 0.676E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.219E+02 0.989E+01 -.184E-02 0.102E-02 -.201E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.188E+02 0.996E-03 -.127E-02 0.461E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.219E+02 0.989E+01 -.184E-02 0.102E-02 -.201E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.188E+02 0.996E-03 -.127E-02 0.461E-02 -.151E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.188E+01 -.109E+02 -.304E+02 0.774E-03 -.126E-02 -.272E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.310E+01 0.421E+02 0.330E+02 -.515E-03 0.181E-02 0.889E-02 -.151E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.188E+01 -.109E+02 -.304E+02 0.774E-03 -.126E-02 -.272E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.310E+01 0.421E+02 0.330E+02 -.515E-03 0.181E-02 0.889E-02 0.715E+01 -.202E+03 0.354E+02 -.942E+01 0.243E+03 -.663E+02 0.225E+01 -.409E+02 0.309E+02 0.193E-02 -.682E-04 0.411E-04 0.605E+02 0.982E+02 0.479E+03 -.653E+02 -.111E+03 -.450E+03 0.482E+01 0.132E+02 -.295E+02 0.108E-02 -.213E-02 0.619E-03 0.715E+01 -.202E+03 0.354E+02 -.942E+01 0.243E+03 -.663E+02 0.225E+01 -.409E+02 0.309E+02 0.193E-02 -.682E-04 0.411E-04 0.605E+02 0.982E+02 0.479E+03 -.653E+02 -.111E+03 -.450E+03 0.482E+01 0.132E+02 -.295E+02 0.108E-02 -.213E-02 0.619E-03 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.267E+02 0.793E+01 -.261E-02 -.356E-02 -.297E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 0.469E-02 -.850E-03 0.587E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.229E+03 0.342E+02 0.267E+02 0.793E+01 -.261E-02 -.356E-02 -.297E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 0.469E-02 -.850E-03 0.587E-02 -.484E+01 -.159E+02 0.194E+03 -.108E+02 0.973E+01 -.229E+03 0.156E+02 0.622E+01 0.345E+02 0.398E-02 -.279E-02 -.707E-03 0.156E+02 0.299E+02 0.594E+03 -.649E+01 -.412E+02 -.568E+03 -.916E+01 0.113E+02 -.265E+02 0.105E-02 0.175E-02 0.555E-02 -.484E+01 -.159E+02 0.194E+03 -.108E+02 0.973E+01 -.229E+03 0.156E+02 0.622E+01 0.345E+02 0.398E-02 -.279E-02 -.707E-03 0.156E+02 0.299E+02 0.594E+03 -.649E+01 -.412E+02 -.568E+03 -.916E+01 0.113E+02 -.265E+02 0.105E-02 0.175E-02 0.555E-02 -.374E+02 0.405E+02 0.943E+02 0.734E+02 -.499E+02 -.753E+02 -.359E+02 0.944E+01 -.190E+02 0.152E-03 -.280E-02 0.138E-02 0.445E+02 -.548E+02 0.730E+03 -.670E+02 0.617E+02 -.718E+03 0.225E+02 -.689E+01 -.120E+02 0.180E-02 0.128E-02 0.592E-02 -.374E+02 0.405E+02 0.943E+02 0.734E+02 -.499E+02 -.753E+02 -.359E+02 0.944E+01 -.190E+02 0.152E-03 -.280E-02 0.138E-02 0.445E+02 -.548E+02 0.730E+03 -.670E+02 0.617E+02 -.718E+03 0.225E+02 -.689E+01 -.120E+02 0.180E-02 0.128E-02 0.592E-02 0.552E+02 -.291E+02 0.170E+03 -.755E+02 0.380E+02 -.138E+03 0.203E+02 -.891E+01 -.315E+02 0.238E-03 -.951E-03 0.456E-02 -.581E+02 -.911E+01 0.521E+03 0.446E+02 -.383E+01 -.494E+03 0.136E+02 0.129E+02 -.266E+02 0.180E-02 -.894E-04 0.534E-02 0.552E+02 -.291E+02 0.170E+03 -.755E+02 0.380E+02 -.138E+03 0.203E+02 -.891E+01 -.315E+02 0.238E-03 -.951E-03 0.456E-02 -.581E+02 -.911E+01 0.521E+03 0.446E+02 -.383E+01 -.494E+03 0.136E+02 0.129E+02 -.266E+02 0.180E-02 -.894E-04 0.534E-02 0.345E+01 -.746E+01 -.755E+03 -.211E+02 0.921E+01 0.783E+03 0.176E+02 -.175E+01 -.282E+02 -.218E-02 0.151E-02 -.410E-02 0.318E+02 0.759E+01 -.108E+04 -.527E+02 0.877E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 -.169E-02 -.945E-03 -.514E-02 0.345E+01 -.746E+01 -.755E+03 -.211E+02 0.921E+01 0.783E+03 0.176E+02 -.175E+01 -.282E+02 -.218E-02 0.151E-02 -.410E-02 0.318E+02 0.759E+01 -.108E+04 -.527E+02 0.877E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 -.169E-02 -.945E-03 -.514E-02 0.253E+01 0.116E+01 -.787E+03 0.139E+02 0.141E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 -.225E-02 -.152E-02 -.333E-02 -.334E+02 0.987E+01 -.108E+04 0.555E+02 0.738E+01 0.110E+04 -.221E+02 -.172E+02 -.269E+02 -.220E-02 0.215E-02 -.354E-02 0.253E+01 0.116E+01 -.787E+03 0.139E+02 0.141E+01 0.814E+03 -.165E+02 -.256E+01 -.268E+02 -.225E-02 -.152E-02 -.333E-02 -.334E+02 0.987E+01 -.108E+04 0.555E+02 0.738E+01 0.110E+04 -.221E+02 -.172E+02 -.269E+02 -.220E-02 0.215E-02 -.354E-02 -.299E+02 -.334E+02 -.110E+04 0.549E+02 0.389E+02 0.107E+04 -.250E+02 -.551E+01 0.335E+02 -.441E-02 0.433E-02 -.410E-02 0.622E+01 -.939E+01 -.395E+03 -.497E+01 0.248E+02 0.420E+03 -.123E+01 -.154E+02 -.247E+02 -.969E-03 0.274E-02 -.388E-02 -.299E+02 -.334E+02 -.110E+04 0.549E+02 0.389E+02 0.107E+04 -.250E+02 -.551E+01 0.335E+02 -.441E-02 0.433E-02 -.410E-02 0.622E+01 -.939E+01 -.395E+03 -.497E+01 0.248E+02 0.420E+03 -.123E+01 -.154E+02 -.247E+02 -.969E-03 0.274E-02 -.388E-02 0.901E+01 -.535E+02 -.244E+02 -.106E+02 0.599E+02 0.295E+02 0.165E+01 -.641E+01 -.506E+01 0.841E-04 0.193E-04 0.238E-04 0.139E+01 0.120E+02 0.173E+03 0.326E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.450E+01 0.615E-04 -.520E-04 0.104E-02 0.901E+01 -.535E+02 -.244E+02 -.106E+02 0.599E+02 0.295E+02 0.165E+01 -.641E+01 -.506E+01 0.841E-04 0.193E-04 0.238E-04 0.139E+01 0.120E+02 0.173E+03 0.326E+00 -.149E+02 -.178E+03 -.172E+01 0.287E+01 0.450E+01 0.615E-04 -.520E-04 0.104E-02 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.621E+01 0.445E+01 -.321E+01 -.115E-04 -.111E-03 -.154E-03 0.410E+02 -.234E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 -.583E-04 0.862E-04 0.109E-02 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.621E+01 0.445E+01 -.321E+01 -.115E-04 -.111E-03 -.154E-03 0.410E+02 -.234E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.221E+01 -.583E-04 0.862E-04 0.109E-02 0.567E+02 0.511E+02 0.548E+02 -.628E+02 -.561E+02 -.574E+02 0.611E+01 0.503E+01 0.263E+01 0.170E-03 0.117E-03 0.333E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.255E+00 -.890E-04 -.202E-05 0.923E-03 0.567E+02 0.511E+02 0.548E+02 -.628E+02 -.561E+02 -.574E+02 0.611E+01 0.503E+01 0.263E+01 0.170E-03 0.117E-03 0.333E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.387E+01 -.255E+00 -.890E-04 -.202E-05 0.923E-03 0.249E+02 -.581E+02 0.231E+02 -.278E+02 0.654E+02 -.238E+02 0.288E+01 -.732E+01 0.680E+00 -.691E-04 0.814E-04 0.271E-03 -.856E+01 0.220E+02 0.190E+03 0.914E+01 -.274E+02 -.195E+03 -.563E+00 0.544E+01 0.477E+01 -.371E-04 -.204E-04 0.956E-03 0.249E+02 -.581E+02 0.231E+02 -.278E+02 0.654E+02 -.238E+02 0.288E+01 -.732E+01 0.680E+00 -.691E-04 0.814E-04 0.271E-03 -.856E+01 0.220E+02 0.190E+03 0.914E+01 -.274E+02 -.195E+03 -.563E+00 0.544E+01 0.477E+01 -.371E-04 -.204E-04 0.956E-03 -.677E+02 -.200E+02 0.750E+02 0.748E+02 0.215E+02 -.781E+02 -.717E+01 -.153E+01 0.317E+01 0.403E-04 0.849E-04 0.595E-03 0.123E+01 -.225E+01 0.162E+03 -.462E+01 0.279E+01 -.167E+03 0.341E+01 -.522E+00 0.471E+01 -.468E-04 0.278E-04 0.848E-03 -.677E+02 -.200E+02 0.750E+02 0.748E+02 0.215E+02 -.781E+02 -.717E+01 -.153E+01 0.317E+01 0.403E-04 0.849E-04 0.595E-03 0.123E+01 -.225E+01 0.162E+03 -.462E+01 0.279E+01 -.167E+03 0.341E+01 -.522E+00 0.471E+01 -.468E-04 0.278E-04 0.848E-03 0.300E+02 0.265E+02 0.824E+02 -.322E+02 -.304E+02 -.863E+02 0.219E+01 0.385E+01 0.387E+01 -.362E-04 0.159E-03 0.802E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.116E-03 -.935E-04 0.868E-03 0.300E+02 0.265E+02 0.824E+02 -.322E+02 -.304E+02 -.863E+02 0.219E+01 0.385E+01 0.387E+01 -.362E-04 0.159E-03 0.802E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.116E-03 -.935E-04 0.868E-03 0.319E+01 -.207E+02 -.396E+02 -.437E+01 0.249E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 -.199E-04 -.702E-05 -.272E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.291E+00 0.718E+01 0.245E+01 -.139E-04 -.178E-03 -.637E-03 0.319E+01 -.207E+02 -.396E+02 -.437E+01 0.249E+02 0.339E+02 0.120E+01 -.424E+01 0.571E+01 -.199E-04 -.702E-05 -.272E-03 0.156E+02 0.626E+02 -.149E+03 -.158E+02 -.698E+02 0.147E+03 0.291E+00 0.718E+01 0.245E+01 -.139E-04 -.178E-03 -.637E-03 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.103E+03 -.621E+01 0.398E+01 0.139E+01 0.858E-04 0.358E-04 -.590E-03 -.516E+02 -.200E+02 -.149E+03 0.579E+02 0.225E+02 0.146E+03 -.633E+01 -.246E+01 0.315E+01 0.218E-03 -.114E-03 -.622E-03 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.103E+03 -.621E+01 0.398E+01 0.139E+01 0.858E-04 0.358E-04 -.590E-03 -.516E+02 -.200E+02 -.149E+03 0.579E+02 0.225E+02 0.146E+03 -.633E+01 -.246E+01 0.315E+01 0.218E-03 -.114E-03 -.622E-03 0.473E+02 0.155E+02 -.105E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 0.429E-04 -.362E-06 -.403E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.316E+01 0.221E-04 0.110E-03 -.523E-03 0.473E+02 0.155E+02 -.105E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 0.429E-04 -.362E-06 -.403E-03 0.523E+02 -.178E+02 -.146E+03 -.588E+02 0.202E+02 0.143E+03 0.651E+01 -.238E+01 0.316E+01 0.221E-04 0.110E-03 -.523E-03 -.341E+01 -.137E+02 -.491E+02 0.452E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.644E-04 0.171E-03 -.636E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.587E-01 0.745E+01 0.214E+01 0.886E-05 0.621E-04 -.585E-03 -.341E+01 -.137E+02 -.491E+02 0.452E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.644E-04 0.171E-03 -.636E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.587E-01 0.745E+01 0.214E+01 0.886E-05 0.621E-04 -.585E-03 0.609E+02 -.532E+02 -.211E+03 -.671E+02 0.585E+02 0.213E+03 0.618E+01 -.530E+01 -.227E+01 -.826E-04 -.721E-04 -.590E-03 0.385E+02 0.111E+02 -.396E+01 -.452E+02 -.128E+02 -.980E-01 0.665E+01 0.164E+01 0.402E+01 0.224E-03 0.100E-03 -.239E-03 0.609E+02 -.532E+02 -.211E+03 -.671E+02 0.585E+02 0.213E+03 0.618E+01 -.530E+01 -.227E+01 -.826E-04 -.721E-04 -.590E-03 0.385E+02 0.111E+02 -.396E+01 -.452E+02 -.128E+02 -.980E-01 0.665E+01 0.164E+01 0.402E+01 0.224E-03 0.100E-03 -.239E-03 -.129E+02 0.532E+02 -.245E+03 0.142E+02 -.589E+02 0.251E+03 -.131E+01 0.576E+01 -.605E+01 -.476E-04 -.726E-04 -.272E-03 -.331E+02 0.219E+02 -.609E+01 0.395E+02 -.246E+02 0.220E+01 -.633E+01 0.267E+01 0.387E+01 0.240E-04 -.486E-04 -.413E-03 -.129E+02 0.532E+02 -.245E+03 0.142E+02 -.589E+02 0.251E+03 -.131E+01 0.576E+01 -.605E+01 -.476E-04 -.726E-04 -.272E-03 -.331E+02 0.219E+02 -.609E+01 0.395E+02 -.246E+02 0.220E+01 -.633E+01 0.267E+01 0.387E+01 0.240E-04 -.486E-04 -.413E-03 ----------------------------------------------------------------------------------------------- -.302E+01 0.380E+02 0.151E+03 0.441E-12 -.529E-12 0.314E-11 0.302E+01 -.380E+02 -.151E+03 -.887E-03 -.265E-02 0.379E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23280 -0.11610 15.13297 -0.006635 -0.008011 0.001698 3.37243 4.83419 15.13297 -0.006635 -0.008011 0.001698 6.95660 9.13589 21.22932 -0.006860 -0.009710 -0.005171 3.35136 4.18560 21.22932 -0.006860 -0.009710 -0.005171 3.25779 8.19546 19.00957 0.012910 0.014463 0.021277 3.80546 1.51008 12.62471 0.016019 -0.029918 -0.098016 6.86302 3.24516 19.00957 0.012910 0.014463 0.021277 0.20022 6.46037 12.62471 0.016019 -0.029918 -0.098016 0.89606 2.45594 18.78800 0.012956 -0.015834 -0.010358 6.30805 7.39088 12.30336 -0.002951 0.024286 0.017885 4.50130 7.40624 18.78800 0.012956 -0.015834 -0.010358 2.70282 2.44059 12.30336 -0.002951 0.024286 0.017885 3.34382 8.74918 20.47868 -0.009744 -0.007301 -0.001688 3.89293 0.35135 11.77038 0.005338 0.009950 0.011829 6.94906 3.79889 20.47868 -0.009744 -0.007301 -0.001688 0.28769 5.30164 11.77038 0.005338 0.009950 0.011829 3.12423 9.33833 18.13573 -0.020559 0.009429 -0.015003 3.56383 0.99210 14.09365 -0.003325 -0.004591 0.058089 6.72946 4.38803 18.13573 -0.020559 0.009429 -0.015003 -0.04141 5.94239 14.09365 -0.003325 -0.004591 0.058089 2.09488 7.27782 18.96073 -0.012098 0.001394 -0.009968 5.10477 2.28138 12.69628 0.005946 0.008651 0.015950 5.70011 2.32753 18.96073 -0.012098 0.001394 -0.009968 1.49954 7.23168 12.69628 0.005946 0.008651 0.015950 1.11666 0.60060 16.57687 -0.005323 0.022806 0.005832 5.42045 8.79512 14.20628 0.020753 -0.025440 -0.021449 4.72189 5.55089 16.57687 -0.005323 0.022806 0.005832 1.81521 3.84483 14.20628 0.020753 -0.025440 -0.021449 1.84844 5.18759 16.62768 -0.010898 -0.018836 0.005569 4.89015 4.59317 13.89132 -0.000105 -0.001916 -0.007416 5.45367 0.23729 16.62768 -0.010898 -0.018836 0.005569 1.28491 9.54346 13.89132 -0.000105 -0.001916 -0.007416 0.51709 7.71243 15.87569 0.029079 0.023822 0.019042 6.70734 1.89216 14.62807 0.016737 -0.007246 0.004239 4.12233 2.76214 15.87569 0.029079 0.023822 0.019042 3.10210 6.84245 14.62807 0.016737 -0.007246 0.004239 1.27830 0.58339 20.65194 -0.028552 -0.005523 -0.006305 1.26878 7.88857 22.00561 -0.015663 -0.019389 -0.009771 4.88354 5.53368 20.65194 -0.028552 -0.005523 -0.006305 4.87402 2.93827 22.00561 -0.015663 -0.019389 -0.009771 1.78210 5.50845 20.77969 0.000336 -0.004166 -0.001725 1.84964 2.91007 21.97810 -0.011738 0.004291 -0.003822 5.38733 0.55816 20.77969 0.000336 -0.004166 -0.001725 5.45487 7.86036 21.97810 -0.011738 0.004291 -0.003822 3.44626 5.11074 23.16129 0.011394 -0.015147 0.001259 3.31713 3.37141 19.40287 0.011698 0.006106 0.003118 7.05150 0.16044 23.16129 0.011394 -0.015147 0.001259 6.92236 8.32171 19.40287 0.011698 0.006106 0.003118 0.93647 1.33994 17.18464 0.002847 -0.010480 -0.010624 5.74723 8.26022 13.36927 0.001258 0.006692 0.015036 4.54171 6.29024 17.18464 0.002847 -0.010480 -0.010624 2.14200 3.30992 13.36927 0.001258 0.006692 0.015036 1.84571 0.08789 16.97514 0.011904 -0.001740 0.004834 4.73149 9.44630 13.91241 -0.003800 0.006582 -0.003100 5.45095 5.03818 16.97514 0.011904 -0.001740 0.004834 1.12626 4.49601 13.91241 -0.003800 0.006582 -0.003100 1.12239 4.61464 16.31668 0.017024 0.003862 0.000793 5.74069 5.12227 13.91918 0.005433 0.002262 -0.002529 4.72762 9.56494 16.31668 0.017024 0.003862 0.000793 2.13545 0.17197 13.91918 0.005433 0.002262 -0.002529 1.47110 6.09687 16.53197 -0.005202 0.000188 0.001615 4.98187 3.83506 13.24135 0.005968 0.002338 0.004042 5.07633 1.14657 16.53197 -0.005202 0.000188 0.001615 1.37663 8.78535 13.24135 0.005968 0.002338 0.004042 1.40184 7.89685 15.48032 -0.004966 -0.004852 0.009577 6.10153 1.99674 13.78948 -0.001740 0.008974 -0.002501 5.00708 2.94656 15.48032 -0.004966 -0.004852 0.009577 2.49630 6.94703 13.78948 -0.001740 0.008974 -0.002501 0.15890 7.03227 15.17275 -0.004546 -0.022403 -0.009091 0.32714 2.37538 14.41777 -0.005546 -0.000299 0.003481 3.76413 2.08198 15.17275 -0.004546 -0.022403 -0.009091 3.93238 7.32567 14.41777 -0.005546 -0.000299 0.003481 1.11948 1.17124 19.85070 0.004356 0.010348 0.017362 1.23888 6.95106 21.67215 -0.008803 0.014417 0.006780 4.72471 6.12153 19.85070 0.004356 0.010348 0.017362 4.84411 2.00076 21.67215 -0.008803 0.014417 0.006780 2.09956 0.05509 20.45503 0.023227 -0.004429 -0.002556 2.11068 8.20639 21.57397 0.000161 0.005617 -0.007144 5.70479 5.00538 20.45503 0.023227 -0.004429 -0.002556 5.71592 3.25609 21.57397 0.000161 0.005617 -0.007144 0.97247 4.96617 20.55400 -0.005659 -0.000916 0.001715 1.00244 3.21294 21.55492 0.010346 0.004695 0.005226 4.57771 0.01588 20.55400 -0.005659 -0.000916 0.001715 4.60767 8.16323 21.55492 0.010346 0.004695 0.005226 1.95201 6.10686 19.96856 -0.009256 -0.001494 -0.000781 1.85320 1.96097 21.69114 0.003209 0.001549 0.001402 5.55725 1.15657 19.96856 -0.009256 -0.001494 -0.000781 5.45844 6.91127 21.69114 0.003209 0.001549 0.001402 2.72870 5.70271 23.44394 -0.006866 0.012299 -0.006338 2.49599 3.15935 18.89994 -0.017241 0.002766 -0.003295 6.33393 0.75241 23.44394 -0.006866 0.012299 -0.006338 6.10122 8.10964 18.89994 -0.017241 0.002766 -0.003295 -0.03233 -0.49192 23.87179 -0.015356 0.010517 -0.004930 0.50015 7.98177 18.91462 -0.005466 0.001337 0.005929 3.57291 4.45837 23.87179 -0.015356 0.010517 -0.004930 4.10539 3.03148 18.91462 -0.005466 0.001337 0.005929 ----------------------------------------------------------------------------------- total drift: -0.002005 0.002941 0.002258 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7744938783 eV energy without entropy= -504.7744938733 energy(sigma->0) = -504.77449388 d Force = 0.5050019E-03[ 0.116E-04, 0.998E-03] d Energy = 0.4936694E-03 0.113E-04 d Force =-0.8215377E+01[-0.821E+01,-0.822E+01] d Ewald =-0.8215376E+01-0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2279393E-04 (-0.1081453E-01) number of electron 320.0000005 magnetization augmentation part 24.2951267 magnetization free energy = -0.499463809724E+03 energy without entropy= -0.499463809720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2242687E-03 (-0.2567475E-03) number of electron 320.0000005 magnetization augmentation part 24.2953240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 1.0588 free energy = -0.499464033992E+03 energy without entropy= -0.499464033989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1679092E-04 (-0.5989975E-05) number of electron 320.0000005 magnetization augmentation part 24.2952241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 0.9827 1.8832 free energy = -0.499464017201E+03 energy without entropy= -0.499464017198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6919217E-06 (-0.3308065E-05) number of electron 320.0000005 magnetization augmentation part 24.2952241 magnetization free energy = -0.499464016509E+03 energy without entropy= -0.499464016506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6324 2 -41.6324 3 -44.6088 4 -44.6088 5-100.0742 6 -96.0168 7-100.0742 8 -96.0168 9 -79.8412 10 -75.6810 11 -79.8412 12 -75.6810 13 -80.1727 14 -75.2789 15 -80.1727 16 -75.2789 17 -79.4049 18 -76.1701 19 -79.4049 20 -76.1701 21 -79.7610 22 -75.9230 23 -79.7610 24 -75.9230 25 -78.5558 26 -77.0762 27 -78.5558 28 -77.0762 29 -78.3956 30 -76.6551 31 -78.3956 32 -76.6551 33 -77.5468 34 -77.2804 35 -77.5468 36 -77.2804 37 -80.7479 38 -80.7460 39 -80.7479 40 -80.7460 41 -80.6963 42 -80.5426 43 -80.6963 44 -80.5426 45 -81.6583 46 -79.8902 47 -81.6583 48 -79.8902 49 -42.4863 50 -39.3703 51 -42.4863 52 -39.3703 53 -42.3412 54 -40.4988 55 -42.3412 56 -40.4988 57 -42.2821 58 -39.8345 59 -42.2821 60 -39.8345 61 -41.8329 62 -39.7593 63 -41.8329 64 -39.7593 65 -41.3698 66 -39.7111 67 -41.3698 68 -39.7111 69 -40.0309 70 -41.0018 71 -40.0309 72 -41.0018 73 -43.7557 74 -44.1763 75 -43.7557 76 -44.1763 77 -44.1058 78 -44.1404 79 -44.1058 80 -44.1404 81 -44.0193 82 -44.0725 83 -44.0193 84 -44.0725 85 -43.4390 86 -44.0189 87 -43.4390 88 -44.0189 89 -45.5209 90 -43.2806 91 -45.5209 92 -43.2806 93 -45.4776 94 -43.2375 95 -45.4776 96 -43.2375 E-fermi : -1.7106 XC(G=0): -4.2303 alpha+bet : -3.1374 Fermi energy: -1.7106186307 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5235 2.00000 2 -28.5056 2.00000 3 -26.3605 2.00000 4 -26.3515 2.00000 5 -25.7170 2.00000 6 -25.6233 2.00000 7 -25.5176 2.00000 8 -25.4367 2.00000 9 -25.4072 2.00000 10 -25.1806 2.00000 11 -25.0542 2.00000 12 -25.0089 2.00000 13 -24.6157 2.00000 14 -24.6078 2.00000 15 -24.4310 2.00000 16 -24.4088 2.00000 17 -24.3821 2.00000 18 -24.3615 2.00000 19 -24.3199 2.00000 20 -24.3087 2.00000 21 -24.1397 2.00000 22 -24.0354 2.00000 23 -23.3156 2.00000 24 -23.2921 2.00000 25 -23.1278 2.00000 26 -23.1265 2.00000 27 -22.1707 2.00000 28 -22.1707 2.00000 29 -21.8232 2.00000 30 -21.8149 2.00000 31 -21.6095 2.00000 32 -21.5256 2.00000 33 -21.3102 2.00000 34 -21.1984 2.00000 35 -20.3624 2.00000 36 -20.2985 2.00000 37 -20.2750 2.00000 38 -20.2451 2.00000 39 -20.1027 2.00000 40 -20.0276 2.00000 41 -14.8367 2.00000 42 -14.4393 2.00000 43 -14.2254 2.00000 44 -14.2026 2.00000 45 -13.8538 2.00000 46 -13.7267 2.00000 47 -13.4600 2.00000 48 -13.1264 2.00000 49 -12.9551 2.00000 50 -12.8419 2.00000 51 -12.8300 2.00000 52 -12.7971 2.00000 53 -12.5885 2.00000 54 -12.5605 2.00000 55 -12.0649 2.00000 56 -11.8502 2.00000 57 -11.7629 2.00000 58 -11.6231 2.00000 59 -11.5681 2.00000 60 -11.3346 2.00000 61 -11.3039 2.00000 62 -11.2193 2.00000 63 -11.0138 2.00000 64 -10.8266 2.00000 65 -10.8115 2.00000 66 -10.7320 2.00000 67 -10.6838 2.00000 68 -10.6795 2.00000 69 -10.5892 2.00000 70 -10.4576 2.00000 71 -10.4062 2.00000 72 -10.2192 2.00000 73 -10.1648 2.00000 74 -10.0524 2.00000 75 -10.0369 2.00000 76 -10.0179 2.00000 77 -9.9730 2.00000 78 -9.7755 2.00000 79 -9.7478 2.00000 80 -9.7437 2.00000 81 -9.7328 2.00000 82 -9.6147 2.00000 83 -9.5931 2.00000 84 -9.4871 2.00000 85 -9.1752 2.00000 86 -8.8779 2.00000 87 -8.7149 2.00000 88 -8.6929 2.00000 89 -8.5040 2.00000 90 -8.4905 2.00000 91 -8.4840 2.00000 92 -8.3568 2.00000 93 -8.3458 2.00000 94 -8.3181 2.00000 95 -8.2035 2.00000 96 -8.1476 2.00000 97 -8.0891 2.00000 98 -8.0712 2.00000 99 -7.9665 2.00000 100 -7.9639 2.00000 101 -7.9018 2.00000 102 -7.8966 2.00000 103 -7.8851 2.00000 104 -7.8339 2.00000 105 -7.8124 2.00000 106 -7.7982 2.00000 107 -7.7442 2.00000 108 -7.7350 2.00000 109 -7.7181 2.00000 110 -7.5131 2.00000 111 -7.5012 2.00000 112 -7.4627 2.00000 113 -7.4388 2.00000 114 -7.3101 2.00000 115 -7.1286 2.00000 116 -6.9364 2.00000 117 -6.8046 2.00000 118 -6.7705 2.00000 119 -6.7491 2.00000 120 -6.7091 2.00000 121 -6.7053 2.00000 122 -6.6715 2.00000 123 -6.4797 2.00000 124 -6.4757 2.00000 125 -6.3332 2.00000 126 -6.3191 2.00000 127 -6.2265 2.00000 128 -6.2215 2.00000 129 -6.1737 2.00000 130 -6.0408 2.00000 131 -6.0324 2.00000 132 -5.9734 2.00000 133 -5.3812 2.00000 134 -5.3034 2.00000 135 -5.3026 2.00000 136 -5.1946 2.00000 137 -5.0237 2.00000 138 -4.9615 2.00000 139 -4.8324 2.00000 140 -4.7569 2.00000 141 -4.4953 2.00000 142 -4.4763 2.00000 143 -4.4188 2.00000 144 -4.2765 2.00000 145 -4.2618 2.00000 146 -4.1430 2.00000 147 -3.9168 2.00000 148 -3.8933 2.00000 149 -3.8014 2.00000 150 -3.7891 2.00000 151 -3.6907 2.00000 152 -3.6682 2.00000 153 -3.5664 2.00000 154 -3.4271 2.00000 155 -2.4526 2.00000 156 -2.3911 2.00000 157 -2.2327 2.00000 158 -2.1308 2.00000 159 -1.9329 2.00000 160 -1.9068 2.00000 161 -1.5178 0.00000 162 -0.3112 0.00000 163 -0.0050 0.00000 164 0.3535 0.00000 165 1.0447 0.00000 166 1.2560 0.00000 167 1.4948 0.00000 168 1.8542 0.00000 169 1.9612 0.00000 170 1.9763 0.00000 171 1.9976 0.00000 172 2.2269 0.00000 173 2.4568 0.00000 174 2.5212 0.00000 175 2.6922 0.00000 176 2.7742 0.00000 177 2.8618 0.00000 178 2.9565 0.00000 179 2.9976 0.00000 180 3.0097 0.00000 181 3.0128 0.00000 182 3.1696 0.00000 183 3.1829 0.00000 184 3.2832 0.00000 185 3.3548 0.00000 186 3.4957 0.00000 187 3.5641 0.00000 188 3.7486 0.00000 189 3.7736 0.00000 190 3.7758 0.00000 191 3.8112 0.00000 192 3.9519 0.00000 193 4.1248 0.00000 194 4.1298 0.00000 195 4.1591 0.00000 196 4.2208 0.00000 197 4.2962 0.00000 198 4.4764 0.00000 199 4.5159 0.00000 200 4.6330 0.00000 201 4.7235 0.00000 202 4.9450 0.00000 203 4.9727 0.00000 204 5.0376 0.00000 205 5.1861 0.00000 206 5.2363 0.00000 207 5.2863 0.00000 208 5.2925 0.00000 209 5.3331 0.00000 210 5.3450 0.00000 211 5.4754 0.00000 212 5.4998 0.00000 213 5.5624 0.00000 214 5.5903 0.00000 215 5.6529 0.00000 216 5.6685 0.00000 217 5.7211 0.00000 218 5.7939 0.00000 219 5.8301 0.00000 220 5.8828 0.00000 221 5.9015 0.00000 222 5.9668 0.00000 223 5.9792 0.00000 224 6.0585 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5169 2.00000 2 -28.5079 2.00000 3 -26.3579 2.00000 4 -26.3534 2.00000 5 -25.6985 2.00000 6 -25.6535 2.00000 7 -25.4941 2.00000 8 -25.4554 2.00000 9 -25.3621 2.00000 10 -25.2491 2.00000 11 -25.0476 2.00000 12 -25.0260 2.00000 13 -24.6708 2.00000 14 -24.6581 2.00000 15 -24.4292 2.00000 16 -24.4244 2.00000 17 -24.4149 2.00000 18 -24.4132 2.00000 19 -24.2082 2.00000 20 -24.1761 2.00000 21 -24.1168 2.00000 22 -24.0390 2.00000 23 -23.3108 2.00000 24 -23.2989 2.00000 25 -23.1277 2.00000 26 -23.1270 2.00000 27 -22.1678 2.00000 28 -22.1675 2.00000 29 -21.8508 2.00000 30 -21.8496 2.00000 31 -21.5655 2.00000 32 -21.5228 2.00000 33 -21.2735 2.00000 34 -21.2209 2.00000 35 -20.3438 2.00000 36 -20.3060 2.00000 37 -20.2791 2.00000 38 -20.2699 2.00000 39 -20.0778 2.00000 40 -20.0404 2.00000 41 -14.8113 2.00000 42 -14.6349 2.00000 43 -14.2202 2.00000 44 -14.2082 2.00000 45 -13.8586 2.00000 46 -13.7793 2.00000 47 -13.3156 2.00000 48 -13.2631 2.00000 49 -13.0813 2.00000 50 -13.0157 2.00000 51 -12.7716 2.00000 52 -12.7420 2.00000 53 -12.5620 2.00000 54 -12.4969 2.00000 55 -11.9764 2.00000 56 -11.9223 2.00000 57 -11.5906 2.00000 58 -11.5163 2.00000 59 -11.4760 2.00000 60 -11.2802 2.00000 61 -11.2524 2.00000 62 -11.2193 2.00000 63 -10.9689 2.00000 64 -10.8509 2.00000 65 -10.8138 2.00000 66 -10.7618 2.00000 67 -10.7188 2.00000 68 -10.6413 2.00000 69 -10.5750 2.00000 70 -10.4797 2.00000 71 -10.2847 2.00000 72 -10.2115 2.00000 73 -10.1087 2.00000 74 -10.0686 2.00000 75 -10.0327 2.00000 76 -9.9905 2.00000 77 -9.9642 2.00000 78 -9.9620 2.00000 79 -9.7688 2.00000 80 -9.7521 2.00000 81 -9.6836 2.00000 82 -9.5768 2.00000 83 -9.5605 2.00000 84 -9.4612 2.00000 85 -9.1218 2.00000 86 -8.8797 2.00000 87 -8.8046 2.00000 88 -8.7096 2.00000 89 -8.5730 2.00000 90 -8.5498 2.00000 91 -8.3942 2.00000 92 -8.3648 2.00000 93 -8.3143 2.00000 94 -8.2806 2.00000 95 -8.1987 2.00000 96 -8.1180 2.00000 97 -8.0908 2.00000 98 -8.0746 2.00000 99 -8.0504 2.00000 100 -8.0282 2.00000 101 -8.0069 2.00000 102 -7.9683 2.00000 103 -7.9251 2.00000 104 -7.8232 2.00000 105 -7.8058 2.00000 106 -7.7544 2.00000 107 -7.7291 2.00000 108 -7.6998 2.00000 109 -7.6505 2.00000 110 -7.5240 2.00000 111 -7.4850 2.00000 112 -7.4772 2.00000 113 -7.4398 2.00000 114 -7.4301 2.00000 115 -7.0703 2.00000 116 -7.0296 2.00000 117 -6.8273 2.00000 118 -6.8110 2.00000 119 -6.7247 2.00000 120 -6.7065 2.00000 121 -6.6693 2.00000 122 -6.6231 2.00000 123 -6.4107 2.00000 124 -6.3997 2.00000 125 -6.3395 2.00000 126 -6.3278 2.00000 127 -6.2818 2.00000 128 -6.1965 2.00000 129 -6.1723 2.00000 130 -6.1586 2.00000 131 -6.0884 2.00000 132 -6.0651 2.00000 133 -5.3772 2.00000 134 -5.3428 2.00000 135 -5.2936 2.00000 136 -5.2076 2.00000 137 -5.0001 2.00000 138 -4.9635 2.00000 139 -4.8175 2.00000 140 -4.7866 2.00000 141 -4.4932 2.00000 142 -4.4886 2.00000 143 -4.3609 2.00000 144 -4.3051 2.00000 145 -4.2659 2.00000 146 -4.2191 2.00000 147 -3.9323 2.00000 148 -3.9241 2.00000 149 -3.7737 2.00000 150 -3.7622 2.00000 151 -3.6913 2.00000 152 -3.6898 2.00000 153 -3.5208 2.00000 154 -3.4518 2.00000 155 -2.4233 2.00000 156 -2.3942 2.00000 157 -2.2036 2.00000 158 -2.1532 2.00000 159 -1.9337 2.00000 160 -1.9214 2.00000 161 -1.1709 0.00000 162 -0.4588 0.00000 163 0.3400 0.00000 164 0.4176 0.00000 165 0.7649 0.00000 166 1.1538 0.00000 167 1.5259 0.00000 168 1.6106 0.00000 169 1.7931 0.00000 170 1.8646 0.00000 171 2.1893 0.00000 172 2.3539 0.00000 173 2.4657 0.00000 174 2.4910 0.00000 175 2.5971 0.00000 176 2.7337 0.00000 177 2.7720 0.00000 178 2.9284 0.00000 179 3.0760 0.00000 180 3.0934 0.00000 181 3.1436 0.00000 182 3.1650 0.00000 183 3.3059 0.00000 184 3.3786 0.00000 185 3.3857 0.00000 186 3.4839 0.00000 187 3.5375 0.00000 188 3.7157 0.00000 189 3.7731 0.00000 190 3.8350 0.00000 191 3.9030 0.00000 192 4.0522 0.00000 193 4.1833 0.00000 194 4.2261 0.00000 195 4.2849 0.00000 196 4.3724 0.00000 197 4.4727 0.00000 198 4.5263 0.00000 199 4.6217 0.00000 200 4.6508 0.00000 201 4.8073 0.00000 202 4.8249 0.00000 203 4.8948 0.00000 204 4.9805 0.00000 205 5.0078 0.00000 206 5.1260 0.00000 207 5.1424 0.00000 208 5.2191 0.00000 209 5.3009 0.00000 210 5.4129 0.00000 211 5.4296 0.00000 212 5.5213 0.00000 213 5.5340 0.00000 214 5.5488 0.00000 215 5.6478 0.00000 216 5.6487 0.00000 217 5.7488 0.00000 218 5.7910 0.00000 219 5.8088 0.00000 220 5.8456 0.00000 221 5.9153 0.00000 222 5.9369 0.00000 223 6.0105 0.00000 224 6.0392 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5146 2.00000 2 -28.5146 2.00000 3 -26.3560 2.00000 4 -26.3560 2.00000 5 -25.6646 2.00000 6 -25.6646 2.00000 7 -25.5335 2.00000 8 -25.5335 2.00000 9 -25.2127 2.00000 10 -25.2127 2.00000 11 -25.0675 2.00000 12 -25.0675 2.00000 13 -24.6100 2.00000 14 -24.6100 2.00000 15 -24.4200 2.00000 16 -24.4200 2.00000 17 -24.3713 2.00000 18 -24.3713 2.00000 19 -24.3151 2.00000 20 -24.3151 2.00000 21 -24.0830 2.00000 22 -24.0830 2.00000 23 -23.3042 2.00000 24 -23.3042 2.00000 25 -23.1273 2.00000 26 -23.1273 2.00000 27 -22.1708 2.00000 28 -22.1708 2.00000 29 -21.8205 2.00000 30 -21.8205 2.00000 31 -21.5652 2.00000 32 -21.5652 2.00000 33 -21.2589 2.00000 34 -21.2589 2.00000 35 -20.3262 2.00000 36 -20.3262 2.00000 37 -20.2591 2.00000 38 -20.2591 2.00000 39 -20.0665 2.00000 40 -20.0665 2.00000 41 -14.6905 2.00000 42 -14.6905 2.00000 43 -14.2146 2.00000 44 -14.2146 2.00000 45 -13.6171 2.00000 46 -13.6171 2.00000 47 -13.4267 2.00000 48 -13.4267 2.00000 49 -12.9005 2.00000 50 -12.9005 2.00000 51 -12.8171 2.00000 52 -12.8171 2.00000 53 -12.6147 2.00000 54 -12.6147 2.00000 55 -11.9068 2.00000 56 -11.9068 2.00000 57 -11.6337 2.00000 58 -11.6337 2.00000 59 -11.4781 2.00000 60 -11.4781 2.00000 61 -11.2850 2.00000 62 -11.2850 2.00000 63 -10.8984 2.00000 64 -10.8984 2.00000 65 -10.7704 2.00000 66 -10.7704 2.00000 67 -10.7399 2.00000 68 -10.7399 2.00000 69 -10.5747 2.00000 70 -10.5747 2.00000 71 -10.2788 2.00000 72 -10.2788 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -10.0200 2.00000 76 -10.0200 2.00000 77 -9.8301 2.00000 78 -9.8301 2.00000 79 -9.7230 2.00000 80 -9.7230 2.00000 81 -9.6985 2.00000 82 -9.6985 2.00000 83 -9.5766 2.00000 84 -9.5766 2.00000 85 -8.9931 2.00000 86 -8.9931 2.00000 87 -8.7011 2.00000 88 -8.7011 2.00000 89 -8.5139 2.00000 90 -8.5139 2.00000 91 -8.4453 2.00000 92 -8.4453 2.00000 93 -8.3255 2.00000 94 -8.3255 2.00000 95 -8.1446 2.00000 96 -8.1446 2.00000 97 -8.0780 2.00000 98 -8.0780 2.00000 99 -8.0137 2.00000 100 -8.0137 2.00000 101 -7.9415 2.00000 102 -7.9415 2.00000 103 -7.8431 2.00000 104 -7.8431 2.00000 105 -7.7511 2.00000 106 -7.7511 2.00000 107 -7.7258 2.00000 108 -7.7258 2.00000 109 -7.5560 2.00000 110 -7.5560 2.00000 111 -7.4703 2.00000 112 -7.4703 2.00000 113 -7.4347 2.00000 114 -7.4347 2.00000 115 -7.0818 2.00000 116 -7.0818 2.00000 117 -6.8723 2.00000 118 -6.8723 2.00000 119 -6.7025 2.00000 120 -6.7025 2.00000 121 -6.6659 2.00000 122 -6.6659 2.00000 123 -6.4342 2.00000 124 -6.4342 2.00000 125 -6.3014 2.00000 126 -6.3014 2.00000 127 -6.2014 2.00000 128 -6.2014 2.00000 129 -6.1460 2.00000 130 -6.1460 2.00000 131 -6.0095 2.00000 132 -6.0095 2.00000 133 -5.3191 2.00000 134 -5.3191 2.00000 135 -5.2395 2.00000 136 -5.2395 2.00000 137 -5.0079 2.00000 138 -5.0079 2.00000 139 -4.7887 2.00000 140 -4.7887 2.00000 141 -4.4743 2.00000 142 -4.4743 2.00000 143 -4.3228 2.00000 144 -4.3228 2.00000 145 -4.2510 2.00000 146 -4.2510 2.00000 147 -3.9220 2.00000 148 -3.9220 2.00000 149 -3.7624 2.00000 150 -3.7624 2.00000 151 -3.7096 2.00000 152 -3.7096 2.00000 153 -3.4895 2.00000 154 -3.4895 2.00000 155 -2.4134 2.00000 156 -2.4134 2.00000 157 -2.1814 2.00000 158 -2.1814 2.00000 159 -1.9258 2.00000 160 -1.9258 2.00000 161 -1.0979 0.00000 162 -1.0979 0.00000 163 0.4089 0.00000 164 0.4089 0.00000 165 1.2312 0.00000 166 1.2312 0.00000 167 1.5804 0.00000 168 1.5804 0.00000 169 1.8901 0.00000 170 1.8901 0.00000 171 2.1582 0.00000 172 2.1582 0.00000 173 2.4716 0.00000 174 2.4716 0.00000 175 2.6576 0.00000 176 2.6576 0.00000 177 2.9066 0.00000 178 2.9066 0.00000 179 3.0228 0.00000 180 3.0228 0.00000 181 3.1108 0.00000 182 3.1108 0.00000 183 3.2417 0.00000 184 3.2417 0.00000 185 3.4062 0.00000 186 3.4062 0.00000 187 3.5978 0.00000 188 3.5978 0.00000 189 3.7511 0.00000 190 3.7511 0.00000 191 3.9449 0.00000 192 3.9449 0.00000 193 4.2872 0.00000 194 4.2872 0.00000 195 4.4143 0.00000 196 4.4143 0.00000 197 4.5035 0.00000 198 4.5035 0.00000 199 4.6081 0.00000 200 4.6081 0.00000 201 4.7672 0.00000 202 4.7672 0.00000 203 4.9551 0.00000 204 4.9551 0.00000 205 5.0151 0.00000 206 5.0151 0.00000 207 5.1935 0.00000 208 5.1935 0.00000 209 5.2134 0.00000 210 5.2134 0.00000 211 5.4457 0.00000 212 5.4457 0.00000 213 5.5488 0.00000 214 5.5488 0.00000 215 5.6261 0.00000 216 5.6261 0.00000 217 5.6992 0.00000 218 5.6992 0.00000 219 5.8308 0.00000 220 5.8308 0.00000 221 5.9206 0.00000 222 5.9206 0.00000 223 5.9620 0.00000 224 5.9620 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5126 2.00000 2 -28.5122 2.00000 3 -26.3568 2.00000 4 -26.3543 2.00000 5 -25.6605 2.00000 6 -25.6437 2.00000 7 -25.5585 2.00000 8 -25.5476 2.00000 9 -25.2124 2.00000 10 -25.1888 2.00000 11 -25.0905 2.00000 12 -25.0786 2.00000 13 -24.6753 2.00000 14 -24.6724 2.00000 15 -24.4255 2.00000 16 -24.4198 2.00000 17 -24.4183 2.00000 18 -24.4129 2.00000 19 -24.1947 2.00000 20 -24.1940 2.00000 21 -24.0733 2.00000 22 -24.0700 2.00000 23 -23.3117 2.00000 24 -23.2975 2.00000 25 -23.1289 2.00000 26 -23.1266 2.00000 27 -22.1700 2.00000 28 -22.1654 2.00000 29 -21.8580 2.00000 30 -21.8478 2.00000 31 -21.5532 2.00000 32 -21.5209 2.00000 33 -21.2791 2.00000 34 -21.2241 2.00000 35 -20.3444 2.00000 36 -20.3090 2.00000 37 -20.2738 2.00000 38 -20.2715 2.00000 39 -20.0847 2.00000 40 -20.0334 2.00000 41 -14.7655 2.00000 42 -14.7163 2.00000 43 -14.2235 2.00000 44 -14.2057 2.00000 45 -13.7296 2.00000 46 -13.7167 2.00000 47 -13.4101 2.00000 48 -13.3478 2.00000 49 -13.0806 2.00000 50 -13.0393 2.00000 51 -12.8040 2.00000 52 -12.7283 2.00000 53 -12.5444 2.00000 54 -12.5327 2.00000 55 -11.8555 2.00000 56 -11.7684 2.00000 57 -11.6752 2.00000 58 -11.6459 2.00000 59 -11.4411 2.00000 60 -11.3178 2.00000 61 -11.2928 2.00000 62 -11.1316 2.00000 63 -10.9694 2.00000 64 -10.8715 2.00000 65 -10.8017 2.00000 66 -10.7903 2.00000 67 -10.7324 2.00000 68 -10.6608 2.00000 69 -10.5996 2.00000 70 -10.4499 2.00000 71 -10.2305 2.00000 72 -10.2189 2.00000 73 -10.0791 2.00000 74 -10.0756 2.00000 75 -10.0242 2.00000 76 -9.9848 2.00000 77 -9.9743 2.00000 78 -9.9315 2.00000 79 -9.7302 2.00000 80 -9.6837 2.00000 81 -9.6739 2.00000 82 -9.6713 2.00000 83 -9.5547 2.00000 84 -9.5367 2.00000 85 -9.0727 2.00000 86 -9.0170 2.00000 87 -8.7512 2.00000 88 -8.7374 2.00000 89 -8.6165 2.00000 90 -8.5605 2.00000 91 -8.3948 2.00000 92 -8.3754 2.00000 93 -8.2894 2.00000 94 -8.2760 2.00000 95 -8.1626 2.00000 96 -8.1593 2.00000 97 -8.1027 2.00000 98 -8.0884 2.00000 99 -8.0387 2.00000 100 -8.0339 2.00000 101 -7.9786 2.00000 102 -7.9651 2.00000 103 -7.8807 2.00000 104 -7.8438 2.00000 105 -7.7717 2.00000 106 -7.7461 2.00000 107 -7.6637 2.00000 108 -7.6536 2.00000 109 -7.5723 2.00000 110 -7.5472 2.00000 111 -7.5432 2.00000 112 -7.4543 2.00000 113 -7.4365 2.00000 114 -7.3900 2.00000 115 -7.1698 2.00000 116 -7.0331 2.00000 117 -6.9724 2.00000 118 -6.7557 2.00000 119 -6.7266 2.00000 120 -6.7126 2.00000 121 -6.6548 2.00000 122 -6.6464 2.00000 123 -6.4554 2.00000 124 -6.3773 2.00000 125 -6.3464 2.00000 126 -6.2751 2.00000 127 -6.2563 2.00000 128 -6.2169 2.00000 129 -6.1743 2.00000 130 -6.1603 2.00000 131 -6.0782 2.00000 132 -6.0665 2.00000 133 -5.4020 2.00000 134 -5.3214 2.00000 135 -5.2860 2.00000 136 -5.1825 2.00000 137 -5.0098 2.00000 138 -4.9349 2.00000 139 -4.8266 2.00000 140 -4.8235 2.00000 141 -4.5266 2.00000 142 -4.4151 2.00000 143 -4.3804 2.00000 144 -4.3248 2.00000 145 -4.2441 2.00000 146 -4.2258 2.00000 147 -3.9330 2.00000 148 -3.9177 2.00000 149 -3.8182 2.00000 150 -3.7311 2.00000 151 -3.7021 2.00000 152 -3.7019 2.00000 153 -3.5004 2.00000 154 -3.4504 2.00000 155 -2.4328 2.00000 156 -2.3938 2.00000 157 -2.2115 2.00000 158 -2.1401 2.00000 159 -1.9340 2.00000 160 -1.9167 2.00000 161 -0.9081 0.00000 162 -0.7535 0.00000 163 0.2054 0.00000 164 0.3175 0.00000 165 0.9168 0.00000 166 1.0848 0.00000 167 1.5556 0.00000 168 1.6893 0.00000 169 2.0569 0.00000 170 2.1012 0.00000 171 2.1106 0.00000 172 2.2996 0.00000 173 2.4922 0.00000 174 2.5514 0.00000 175 2.6493 0.00000 176 2.6819 0.00000 177 2.8501 0.00000 178 2.9210 0.00000 179 2.9957 0.00000 180 3.1202 0.00000 181 3.1496 0.00000 182 3.1774 0.00000 183 3.2446 0.00000 184 3.2709 0.00000 185 3.3447 0.00000 186 3.4301 0.00000 187 3.6019 0.00000 188 3.6295 0.00000 189 3.7096 0.00000 190 3.7284 0.00000 191 3.8874 0.00000 192 3.9170 0.00000 193 4.1715 0.00000 194 4.1748 0.00000 195 4.3341 0.00000 196 4.3998 0.00000 197 4.4839 0.00000 198 4.4954 0.00000 199 4.6646 0.00000 200 4.6942 0.00000 201 4.8053 0.00000 202 4.8520 0.00000 203 4.8651 0.00000 204 4.9870 0.00000 205 5.0167 0.00000 206 5.0204 0.00000 207 5.0612 0.00000 208 5.2059 0.00000 209 5.2628 0.00000 210 5.3688 0.00000 211 5.4082 0.00000 212 5.4996 0.00000 213 5.5994 0.00000 214 5.6095 0.00000 215 5.6642 0.00000 216 5.6682 0.00000 217 5.6991 0.00000 218 5.7375 0.00000 219 5.7850 0.00000 220 5.8422 0.00000 221 5.8930 0.00000 222 5.8931 0.00000 223 5.9478 0.00000 224 6.0236 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.006 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.119 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289192 Edisp (eV): -5.31103 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78684.84883 79075.21310-85593.88601 -393.04487 384.74945 322.68777 Hartree 83461.36985 83798.17807-77834.81016 -201.06045 188.64344 187.89507 E(xc) -1470.74772 -1470.16254 -1473.84970 -0.92253 1.02693 0.88061 Local ************************159063.41493 558.11313 -534.57967 -483.64089 n-local -842.96871 -835.67879 -856.95556 -3.01742 0.72012 1.00802 augment 207.09817 208.91644 220.00139 2.29969 -2.51976 -1.65192 Kinetic 6067.78209 6080.78588 6266.24318 38.03345 -37.74536 -28.28921 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70685 -6.44142 -5.83364 0.07858 -0.13081 -0.00873 ------------------------------------------------------------------------------------- Total 3.23788 1.27481 -2.93691 0.47960 0.16434 -1.11926 in kB 2.79495 1.10042 -2.53515 0.41399 0.14186 -0.96615 external pressure = 0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.328E+01 0.153E+01 0.145E+03 -.272E+01 -.100E+01 -.146E+03 -.566E+00 -.552E+00 0.150E+01 -.222E-03 -.137E-03 -.100E-02 0.328E+01 0.153E+01 0.145E+03 -.272E+01 -.100E+01 -.146E+03 -.566E+00 -.552E+00 0.150E+01 -.222E-03 -.137E-03 -.100E-02 -.140E+00 0.656E+00 -.279E+03 -.113E+00 -.127E+01 0.278E+03 0.249E+00 0.614E+00 0.109E+01 -.152E-03 -.164E-03 0.371E-03 -.140E+00 0.656E+00 -.279E+03 -.113E+00 -.127E+01 0.278E+03 0.249E+00 0.614E+00 0.109E+01 -.152E-03 -.164E-03 0.371E-03 -.912E+01 -.680E+01 -.289E+03 0.782E+01 0.833E+01 0.283E+03 0.131E+01 -.153E+01 0.593E+01 -.189E-02 -.446E-03 0.425E-02 0.507E+01 0.175E+01 0.992E+03 -.630E+01 -.468E+01 -.998E+03 0.123E+01 0.292E+01 0.611E+01 0.242E-02 0.383E-03 -.649E-02 -.912E+01 -.680E+01 -.289E+03 0.782E+01 0.833E+01 0.283E+03 0.131E+01 -.153E+01 0.593E+01 -.189E-02 -.446E-03 0.425E-02 0.507E+01 0.175E+01 0.992E+03 -.630E+01 -.468E+01 -.998E+03 0.123E+01 0.292E+01 0.611E+01 0.242E-02 0.383E-03 -.649E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.219E+02 0.990E+01 0.252E-03 -.476E-04 0.340E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.211E-02 0.880E-03 -.512E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.167E+03 -.357E+02 0.219E+02 0.990E+01 0.252E-03 -.476E-04 0.340E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.211E-02 0.880E-03 -.512E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.190E+01 -.109E+02 -.304E+02 0.161E-02 0.581E-03 0.378E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.309E+01 0.422E+02 0.329E+02 -.269E-03 0.383E-03 -.252E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.190E+01 -.109E+02 -.304E+02 0.161E-02 0.581E-03 0.378E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.128E+04 -.309E+01 0.422E+02 0.329E+02 -.269E-03 0.383E-03 -.252E-02 0.709E+01 -.202E+03 0.353E+02 -.932E+01 0.243E+03 -.661E+02 0.222E+01 -.409E+02 0.308E+02 0.473E-03 0.111E-02 0.160E-02 0.604E+02 0.981E+02 0.480E+03 -.653E+02 -.111E+03 -.450E+03 0.482E+01 0.132E+02 -.295E+02 -.356E-03 -.148E-02 -.437E-02 0.709E+01 -.202E+03 0.353E+02 -.932E+01 0.243E+03 -.661E+02 0.222E+01 -.409E+02 0.308E+02 0.473E-03 0.111E-02 0.160E-02 0.604E+02 0.981E+02 0.480E+03 -.653E+02 -.111E+03 -.450E+03 0.482E+01 0.132E+02 -.295E+02 -.356E-03 -.148E-02 -.437E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.342E+02 0.267E+02 0.795E+01 -.405E-02 -.354E-02 0.249E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.726E+01 0.522E-02 0.203E-02 -.577E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.342E+02 0.267E+02 0.795E+01 -.405E-02 -.354E-02 0.249E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.726E+01 0.522E-02 0.203E-02 -.577E-02 -.485E+01 -.159E+02 0.194E+03 -.108E+02 0.972E+01 -.229E+03 0.156E+02 0.622E+01 0.346E+02 0.201E-03 -.330E-03 -.312E-03 0.157E+02 0.299E+02 0.594E+03 -.655E+01 -.411E+02 -.568E+03 -.913E+01 0.112E+02 -.265E+02 0.205E-03 -.803E-03 -.481E-02 -.485E+01 -.159E+02 0.194E+03 -.108E+02 0.972E+01 -.229E+03 0.156E+02 0.622E+01 0.346E+02 0.201E-03 -.330E-03 -.312E-03 0.157E+02 0.299E+02 0.594E+03 -.655E+01 -.411E+02 -.568E+03 -.913E+01 0.112E+02 -.265E+02 0.205E-03 -.803E-03 -.481E-02 -.374E+02 0.405E+02 0.944E+02 0.734E+02 -.500E+02 -.753E+02 -.359E+02 0.946E+01 -.190E+02 -.465E-03 -.134E-02 -.100E-03 0.445E+02 -.548E+02 0.730E+03 -.670E+02 0.617E+02 -.718E+03 0.225E+02 -.692E+01 -.120E+02 0.976E-03 -.666E-03 -.499E-02 -.374E+02 0.405E+02 0.944E+02 0.734E+02 -.500E+02 -.753E+02 -.359E+02 0.946E+01 -.190E+02 -.465E-03 -.134E-02 -.100E-03 0.445E+02 -.548E+02 0.730E+03 -.670E+02 0.617E+02 -.718E+03 0.225E+02 -.692E+01 -.120E+02 0.976E-03 -.666E-03 -.499E-02 0.553E+02 -.290E+02 0.170E+03 -.756E+02 0.380E+02 -.138E+03 0.204E+02 -.891E+01 -.315E+02 0.308E-03 0.347E-03 -.152E-02 -.581E+02 -.909E+01 0.521E+03 0.445E+02 -.387E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.182E-03 0.109E-02 -.432E-02 0.553E+02 -.290E+02 0.170E+03 -.756E+02 0.380E+02 -.138E+03 0.204E+02 -.891E+01 -.315E+02 0.308E-03 0.347E-03 -.152E-02 -.581E+02 -.909E+01 0.521E+03 0.445E+02 -.387E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.182E-03 0.109E-02 -.432E-02 0.337E+01 -.738E+01 -.755E+03 -.210E+02 0.910E+01 0.783E+03 0.176E+02 -.172E+01 -.282E+02 -.528E-03 0.131E-02 0.124E-02 0.318E+02 0.754E+01 -.108E+04 -.526E+02 0.887E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 -.422E-03 -.208E-02 -.593E-04 0.337E+01 -.738E+01 -.755E+03 -.210E+02 0.910E+01 0.783E+03 0.176E+02 -.172E+01 -.282E+02 -.528E-03 0.131E-02 0.124E-02 0.318E+02 0.754E+01 -.108E+04 -.526E+02 0.887E+01 0.111E+04 0.209E+02 -.164E+02 -.277E+02 -.422E-03 -.208E-02 -.593E-04 0.256E+01 0.113E+01 -.787E+03 0.139E+02 0.144E+01 0.814E+03 -.165E+02 -.257E+01 -.268E+02 -.110E-02 0.536E-03 0.120E-02 -.334E+02 0.992E+01 -.108E+04 0.555E+02 0.730E+01 0.110E+04 -.221E+02 -.172E+02 -.269E+02 -.782E-03 0.868E-03 0.325E-03 0.256E+01 0.113E+01 -.787E+03 0.139E+02 0.144E+01 0.814E+03 -.165E+02 -.257E+01 -.268E+02 -.110E-02 0.536E-03 0.120E-02 -.334E+02 0.992E+01 -.108E+04 0.555E+02 0.730E+01 0.110E+04 -.221E+02 -.172E+02 -.269E+02 -.782E-03 0.868E-03 0.325E-03 -.299E+02 -.333E+02 -.110E+04 0.549E+02 0.388E+02 0.107E+04 -.250E+02 -.548E+01 0.335E+02 -.141E-02 0.633E-03 -.687E-03 0.630E+01 -.939E+01 -.395E+03 -.506E+01 0.248E+02 0.420E+03 -.124E+01 -.154E+02 -.246E+02 0.909E-03 -.100E-02 0.328E-02 -.299E+02 -.333E+02 -.110E+04 0.549E+02 0.388E+02 0.107E+04 -.250E+02 -.548E+01 0.335E+02 -.141E-02 0.633E-03 -.687E-03 0.630E+01 -.939E+01 -.395E+03 -.506E+01 0.248E+02 0.420E+03 -.124E+01 -.154E+02 -.246E+02 0.909E-03 -.100E-02 0.328E-02 0.904E+01 -.535E+02 -.244E+02 -.107E+02 0.599E+02 0.295E+02 0.166E+01 -.641E+01 -.507E+01 -.456E-04 0.133E-04 0.943E-04 0.135E+01 0.121E+02 0.173E+03 0.378E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.451E+01 -.130E-03 0.240E-04 -.883E-03 0.904E+01 -.535E+02 -.244E+02 -.107E+02 0.599E+02 0.295E+02 0.166E+01 -.641E+01 -.507E+01 -.456E-04 0.133E-04 0.943E-04 0.135E+01 0.121E+02 0.173E+03 0.378E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.451E+01 -.130E-03 0.240E-04 -.883E-03 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.621E+01 0.445E+01 -.321E+01 0.472E-04 -.891E-04 0.528E-04 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.221E+01 0.496E-04 -.238E-03 -.897E-03 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.621E+01 0.445E+01 -.321E+01 0.472E-04 -.891E-04 0.528E-04 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.221E+01 0.496E-04 -.238E-03 -.897E-03 0.567E+02 0.511E+02 0.549E+02 -.628E+02 -.561E+02 -.575E+02 0.611E+01 0.503E+01 0.265E+01 0.186E-03 0.128E-03 -.106E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.256E+00 0.349E-04 -.138E-03 -.890E-03 0.567E+02 0.511E+02 0.549E+02 -.628E+02 -.561E+02 -.575E+02 0.611E+01 0.503E+01 0.265E+01 0.186E-03 0.128E-03 -.106E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.256E+00 0.349E-04 -.138E-03 -.890E-03 0.249E+02 -.581E+02 0.231E+02 -.278E+02 0.654E+02 -.237E+02 0.288E+01 -.732E+01 0.675E+00 0.368E-04 -.926E-04 0.741E-04 -.858E+01 0.220E+02 0.190E+03 0.917E+01 -.275E+02 -.195E+03 -.567E+00 0.544E+01 0.477E+01 0.146E-03 -.644E-03 -.122E-02 0.249E+02 -.581E+02 0.231E+02 -.278E+02 0.654E+02 -.237E+02 0.288E+01 -.732E+01 0.675E+00 0.368E-04 -.926E-04 0.741E-04 -.858E+01 0.220E+02 0.190E+03 0.917E+01 -.275E+02 -.195E+03 -.567E+00 0.544E+01 0.477E+01 0.146E-03 -.644E-03 -.122E-02 -.677E+02 -.199E+02 0.749E+02 0.749E+02 0.215E+02 -.781E+02 -.718E+01 -.153E+01 0.317E+01 -.762E-04 0.490E-04 -.442E-03 0.119E+01 -.226E+01 0.162E+03 -.457E+01 0.279E+01 -.167E+03 0.340E+01 -.522E+00 0.470E+01 -.436E-03 0.307E-03 -.146E-02 -.677E+02 -.199E+02 0.749E+02 0.749E+02 0.215E+02 -.781E+02 -.718E+01 -.153E+01 0.317E+01 -.762E-04 0.490E-04 -.442E-03 0.119E+01 -.226E+01 0.162E+03 -.457E+01 0.279E+01 -.167E+03 0.340E+01 -.522E+00 0.470E+01 -.436E-03 0.307E-03 -.146E-02 0.300E+02 0.264E+02 0.824E+02 -.322E+02 -.303E+02 -.863E+02 0.219E+01 0.384E+01 0.387E+01 -.460E-05 0.197E-03 -.348E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.163E-04 0.212E-03 -.789E-03 0.300E+02 0.264E+02 0.824E+02 -.322E+02 -.303E+02 -.863E+02 0.219E+01 0.384E+01 0.387E+01 -.460E-05 0.197E-03 -.348E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.163E-04 0.212E-03 -.789E-03 0.314E+01 -.207E+02 -.396E+02 -.432E+01 0.249E+02 0.339E+02 0.119E+01 -.424E+01 0.571E+01 0.556E-04 -.691E-04 0.652E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.292E+00 0.719E+01 0.245E+01 -.861E-05 -.813E-04 0.616E-04 0.314E+01 -.207E+02 -.396E+02 -.432E+01 0.249E+02 0.339E+02 0.119E+01 -.424E+01 0.571E+01 0.556E-04 -.691E-04 0.652E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.292E+00 0.719E+01 0.245E+01 -.861E-05 -.813E-04 0.616E-04 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.138E+01 0.251E-03 -.302E-04 0.302E-03 -.515E+02 -.200E+02 -.149E+03 0.579E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.265E-03 -.146E-03 0.792E-04 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.138E+01 0.251E-03 -.302E-04 0.302E-03 -.515E+02 -.200E+02 -.149E+03 0.579E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.265E-03 -.146E-03 0.792E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 -.224E-03 -.899E-04 0.341E-03 0.523E+02 -.179E+02 -.147E+03 -.588E+02 0.203E+02 0.143E+03 0.651E+01 -.239E+01 0.315E+01 -.394E-04 0.653E-04 0.117E-03 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 -.224E-03 -.899E-04 0.341E-03 0.523E+02 -.179E+02 -.147E+03 -.588E+02 0.203E+02 0.143E+03 0.651E+01 -.239E+01 0.315E+01 -.394E-04 0.653E-04 0.117E-03 -.339E+01 -.137E+02 -.491E+02 0.450E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.831E-04 0.406E-03 0.104E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.590E-01 0.745E+01 0.214E+01 0.943E-04 0.121E-03 0.126E-03 -.339E+01 -.137E+02 -.491E+02 0.450E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.831E-04 0.406E-03 0.104E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.590E-01 0.745E+01 0.214E+01 0.943E-04 0.121E-03 0.126E-03 0.609E+02 -.532E+02 -.211E+03 -.670E+02 0.585E+02 0.213E+03 0.617E+01 -.530E+01 -.227E+01 -.134E-03 -.797E-04 -.249E-04 0.385E+02 0.112E+02 -.401E+01 -.452E+02 -.128E+02 -.442E-01 0.664E+01 0.164E+01 0.401E+01 0.380E-03 -.433E-05 0.609E-03 0.609E+02 -.532E+02 -.211E+03 -.670E+02 0.585E+02 0.213E+03 0.617E+01 -.530E+01 -.227E+01 -.134E-03 -.797E-04 -.249E-04 0.385E+02 0.112E+02 -.401E+01 -.452E+02 -.128E+02 -.442E-01 0.664E+01 0.164E+01 0.401E+01 0.380E-03 -.433E-05 0.609E-03 -.128E+02 0.532E+02 -.245E+03 0.141E+02 -.590E+02 0.251E+03 -.130E+01 0.576E+01 -.605E+01 0.959E-04 -.171E-03 0.289E-04 -.331E+02 0.220E+02 -.612E+01 0.395E+02 -.247E+02 0.222E+01 -.634E+01 0.268E+01 0.387E+01 0.172E-03 -.258E-03 0.593E-03 -.128E+02 0.532E+02 -.245E+03 0.141E+02 -.590E+02 0.251E+03 -.130E+01 0.576E+01 -.605E+01 0.959E-04 -.171E-03 0.289E-04 -.331E+02 0.220E+02 -.612E+01 0.395E+02 -.247E+02 0.222E+01 -.634E+01 0.268E+01 0.387E+01 0.172E-03 -.258E-03 0.593E-03 ----------------------------------------------------------------------------------------------- -.293E+01 0.378E+02 0.151E+03 -.703E-12 0.213E-13 -.384E-11 0.292E+01 -.378E+02 -.151E+03 -.150E-02 -.501E-02 -.479E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23229 -0.11671 15.13306 -0.006379 -0.005044 0.003048 3.37294 4.83359 15.13306 -0.006379 -0.005044 0.003048 6.95620 9.13567 21.22917 -0.006364 -0.006015 -0.005001 3.35097 4.18537 21.22917 -0.006364 -0.006015 -0.005001 3.25724 8.19528 19.00989 0.018615 0.004218 0.002201 3.80607 1.51035 12.62390 0.009295 -0.007204 -0.038150 6.86248 3.24498 19.00989 0.018615 0.004218 0.002201 0.20084 6.46065 12.62390 0.009295 -0.007204 -0.038150 0.89574 2.45570 18.78813 0.006954 -0.010981 -0.007066 6.30838 7.39122 12.30338 0.009440 0.017868 0.011796 4.50097 7.40599 18.78813 0.006954 -0.010981 -0.007066 2.70315 2.44092 12.30338 0.009440 0.017868 0.011796 3.34337 8.74873 20.47872 -0.013996 -0.004617 0.007324 3.89309 0.35163 11.77084 0.009009 -0.020314 -0.022804 6.94860 3.79843 20.47872 -0.013996 -0.004617 0.007324 0.28785 5.30192 11.77084 0.009009 -0.020314 -0.022804 3.12437 9.33837 18.13601 -0.024625 0.002725 -0.009213 3.56416 0.99178 14.09387 0.001203 0.006740 0.038923 6.72960 4.38808 18.13601 -0.024625 0.002725 -0.009213 -0.04108 5.94207 14.09387 0.001203 0.006740 0.038923 2.09431 7.27718 18.96043 0.000216 0.016146 -0.007503 5.10588 2.28118 12.69652 -0.009172 0.006182 0.008190 5.69955 2.32688 18.96043 0.000216 0.016146 -0.007503 1.50065 7.23147 12.69652 -0.009172 0.006182 0.008190 1.11715 0.60075 16.57673 -0.002245 0.014969 0.003328 5.42092 8.79505 14.20595 0.008945 -0.010155 -0.008837 4.72238 5.55104 16.57673 -0.002245 0.014969 0.003328 1.81568 3.84475 14.20595 0.008945 -0.010155 -0.008837 1.84839 5.18689 16.62784 -0.006915 -0.017355 0.005162 4.89048 4.59328 13.89133 0.003389 0.001564 -0.007175 5.45363 0.23659 16.62784 -0.006915 -0.017355 0.005162 1.28525 9.54357 13.89133 0.003389 0.001564 -0.007175 0.51755 7.71243 15.87610 0.016453 0.014565 0.013509 6.70781 1.89195 14.62840 0.003989 -0.008791 -0.001866 4.12279 2.76214 15.87610 0.016453 0.014565 0.013509 3.10258 6.84225 14.62840 0.003989 -0.008791 -0.001866 1.27755 0.58346 20.65172 -0.011357 -0.015188 -0.000446 1.26814 7.88846 22.00500 -0.002931 -0.002320 -0.008381 4.88278 5.53375 20.65172 -0.011357 -0.015188 -0.000446 4.87338 2.93816 22.00500 -0.002931 -0.002320 -0.008381 1.78177 5.50817 20.77953 -0.000254 -0.005094 0.002509 1.84916 2.91034 21.97799 -0.006887 0.004985 -0.000661 5.38700 0.55787 20.77953 -0.000254 -0.005094 0.002509 5.45439 7.86063 21.97799 -0.006887 0.004985 -0.000661 3.44599 5.11103 23.16118 0.004643 -0.006657 -0.001453 3.31717 3.37217 19.40252 -0.000892 0.005011 0.004487 7.05122 0.16074 23.16118 0.004643 -0.006657 -0.001453 6.92241 8.32246 19.40252 -0.000892 0.005011 0.004487 0.93670 1.33977 17.18456 0.000517 -0.003845 -0.005829 5.74777 8.26035 13.36953 0.001100 0.003815 0.005810 4.54193 6.29007 17.18456 0.000517 -0.003845 -0.005829 2.14253 3.31005 13.36953 0.001100 0.003815 0.005810 1.84629 0.08821 16.97515 0.010309 -0.001514 0.003660 4.73163 9.44664 13.91264 0.003990 -0.000644 -0.000838 5.45152 5.03850 16.97515 0.010309 -0.001514 0.003660 1.12639 4.49634 13.91264 0.003990 -0.000644 -0.000838 1.12283 4.61408 16.31565 0.013904 0.002665 0.000164 5.74128 5.12222 13.91933 0.004236 0.003190 -0.001147 4.72806 9.56437 16.31565 0.013904 0.002665 0.000164 2.13605 0.17192 13.91933 0.004236 0.003190 -0.001147 1.47103 6.09618 16.53276 -0.005391 0.000160 0.000973 4.98258 3.83529 13.24155 0.005112 -0.000382 0.001926 5.07626 1.14588 16.53276 -0.005391 0.000160 0.000973 1.37735 8.78559 13.24155 0.005112 -0.000382 0.001926 1.40249 7.89587 15.48127 0.004676 -0.001419 0.006412 6.10148 1.99681 13.78964 0.005199 0.006456 0.005953 5.00772 2.94558 15.48127 0.004676 -0.001419 0.006412 2.49625 6.94710 13.78964 0.005199 0.006456 0.005953 0.15939 7.03207 15.17267 -0.003233 -0.020028 -0.004656 0.32736 2.37530 14.41804 -0.000615 0.001611 0.002277 3.76462 2.08177 15.17267 -0.003233 -0.020028 -0.004656 3.93260 7.32559 14.41804 -0.000615 0.001611 0.002277 1.11920 1.17150 19.85072 0.001806 0.013673 0.010713 1.23818 6.95121 21.67192 -0.009163 0.001366 0.002593 4.72444 6.12180 19.85072 0.001806 0.013673 0.010713 4.84342 2.00092 21.67192 -0.009163 0.001366 0.002593 2.09948 0.05551 20.45521 0.010939 0.001632 -0.000702 2.11033 8.20627 21.57305 -0.010641 0.001540 -0.001411 5.70472 5.00581 20.45521 0.010939 0.001632 -0.000702 5.71556 3.25598 21.57305 -0.010641 0.001540 -0.001411 0.97209 4.96586 20.55438 -0.004826 0.000584 -0.000773 1.00190 3.21356 21.55542 0.008105 0.003380 0.003644 4.57732 0.01556 20.55438 -0.004826 0.000584 -0.000773 4.60713 8.16385 21.55542 0.008105 0.003380 0.003644 1.95147 6.10662 19.96847 -0.009284 -0.001498 -0.003112 1.85273 1.96147 21.69048 0.001639 -0.001224 0.001541 5.55670 1.15633 19.96847 -0.009284 -0.001498 -0.003112 5.45797 6.91176 21.69048 0.001639 -0.001224 0.001541 2.72891 5.70403 23.44350 -0.000743 0.007075 -0.009003 2.49572 3.15967 18.90000 -0.011760 0.003354 -0.001942 6.33415 0.75373 23.44350 -0.000743 0.007075 -0.009003 6.10096 8.10997 18.90000 -0.011760 0.003354 -0.001942 -0.03395 -0.49177 23.87161 -0.014499 0.006433 0.000469 0.50007 7.98200 18.91473 -0.001513 -0.001618 0.001359 3.57129 4.45852 23.87161 -0.014499 0.006433 0.000469 4.10531 3.03171 18.91473 -0.001513 -0.001618 0.001359 ----------------------------------------------------------------------------------- total drift: -0.006373 0.004594 -0.005793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7750481970 eV energy without entropy= -504.7750481937 energy(sigma->0) = -504.77504820 d Force = 0.5280592E-03[ 0.342E-03, 0.714E-03] d Energy = 0.5543187E-03-0.263E-04 d Force =-0.3260394E+01[-0.326E+01,-0.326E+01] d Ewald =-0.3260394E+01 0.545E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000554 1 .order -0.000528 -0.000714 -0.000342 (g-gl).g = 0.262E-02 g.g = 0.293E-02 gl.gl = 0.269E-02 g(Force) = 0.293E-02 g(Stress)= 0.000E+00 ortho = 0.229E-04 gamma = 0.97297 trial = 0.24189 opt step = 0.46374 (harmonic = 0.46374) maximal distance =0.00253156 next E = -504.775179 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2629829E-03 (-0.9115363E-02) number of electron 320.0000005 magnetization augmentation part 24.2947632 magnetization free energy = -0.499463754218E+03 energy without entropy= -0.499463754216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1838021E-03 (-0.2161955E-03) number of electron 320.0000005 magnetization augmentation part 24.2949606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 1.0529 free energy = -0.499463938021E+03 energy without entropy= -0.499463938018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1759920E-04 (-0.5328435E-05) number of electron 320.0000005 magnetization augmentation part 24.2948695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 0.9773 1.8730 free energy = -0.499463920421E+03 energy without entropy= -0.499463920419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4071160E-05 (-0.2932193E-05) number of electron 320.0000005 magnetization augmentation part 24.2948695 magnetization free energy = -0.499463916350E+03 energy without entropy= -0.499463916348E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6300 2 -41.6300 3 -44.6065 4 -44.6065 5-100.0729 6 -96.0185 7-100.0729 8 -96.0185 9 -79.8372 10 -75.6837 11 -79.8372 12 -75.6837 13 -80.1749 14 -75.2864 15 -80.1749 16 -75.2864 17 -79.4025 18 -76.1642 19 -79.4025 20 -76.1642 21 -79.7593 22 -75.9256 23 -79.7593 24 -75.9256 25 -78.5524 26 -77.0749 27 -78.5524 28 -77.0749 29 -78.3929 30 -76.6528 31 -78.3929 32 -76.6528 33 -77.5434 34 -77.2762 35 -77.5434 36 -77.2762 37 -80.7459 38 -80.7455 39 -80.7459 40 -80.7455 41 -80.6946 42 -80.5432 43 -80.6946 44 -80.5432 45 -81.6572 46 -79.8880 47 -81.6572 48 -79.8880 49 -42.4847 50 -39.3748 51 -42.4847 52 -39.3748 53 -42.3374 54 -40.4933 55 -42.3374 56 -40.4933 57 -42.2800 58 -39.8296 59 -42.2800 60 -39.8296 61 -41.8310 62 -39.7605 63 -41.8310 64 -39.7605 65 -41.3694 66 -39.7047 67 -41.3694 68 -39.7047 69 -40.0230 70 -41.0000 71 -40.0230 72 -41.0000 73 -43.7542 74 -44.1799 75 -43.7542 76 -44.1799 77 -44.1023 78 -44.1360 79 -44.1023 80 -44.1360 81 -44.0197 82 -44.0745 83 -44.0197 84 -44.0745 85 -43.4375 86 -44.0196 87 -43.4375 88 -44.0196 89 -45.5180 90 -43.2768 91 -45.5180 92 -43.2768 93 -45.4781 94 -43.2367 95 -45.4781 96 -43.2367 E-fermi : -1.7128 XC(G=0): -4.2230 alpha+bet : -3.1374 Fermi energy: -1.7127910897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5203 2.00000 2 -28.5023 2.00000 3 -26.3592 2.00000 4 -26.3502 2.00000 5 -25.7162 2.00000 6 -25.6224 2.00000 7 -25.5160 2.00000 8 -25.4355 2.00000 9 -25.4075 2.00000 10 -25.1800 2.00000 11 -25.0537 2.00000 12 -25.0083 2.00000 13 -24.6132 2.00000 14 -24.6051 2.00000 15 -24.4311 2.00000 16 -24.4089 2.00000 17 -24.3772 2.00000 18 -24.3570 2.00000 19 -24.3169 2.00000 20 -24.3056 2.00000 21 -24.1413 2.00000 22 -24.0368 2.00000 23 -23.3129 2.00000 24 -23.2893 2.00000 25 -23.1254 2.00000 26 -23.1241 2.00000 27 -22.1674 2.00000 28 -22.1673 2.00000 29 -21.8189 2.00000 30 -21.8105 2.00000 31 -21.6084 2.00000 32 -21.5246 2.00000 33 -21.3083 2.00000 34 -21.1968 2.00000 35 -20.3679 2.00000 36 -20.3074 2.00000 37 -20.2768 2.00000 38 -20.2466 2.00000 39 -20.0968 2.00000 40 -20.0192 2.00000 41 -14.8367 2.00000 42 -14.4395 2.00000 43 -14.2241 2.00000 44 -14.2012 2.00000 45 -13.8532 2.00000 46 -13.7262 2.00000 47 -13.4590 2.00000 48 -13.1264 2.00000 49 -12.9546 2.00000 50 -12.8402 2.00000 51 -12.8289 2.00000 52 -12.7960 2.00000 53 -12.5884 2.00000 54 -12.5605 2.00000 55 -12.0637 2.00000 56 -11.8487 2.00000 57 -11.7619 2.00000 58 -11.6204 2.00000 59 -11.5656 2.00000 60 -11.3331 2.00000 61 -11.3024 2.00000 62 -11.2175 2.00000 63 -11.0131 2.00000 64 -10.8252 2.00000 65 -10.8108 2.00000 66 -10.7297 2.00000 67 -10.6820 2.00000 68 -10.6793 2.00000 69 -10.5876 2.00000 70 -10.4572 2.00000 71 -10.4053 2.00000 72 -10.2184 2.00000 73 -10.1637 2.00000 74 -10.0501 2.00000 75 -10.0347 2.00000 76 -10.0160 2.00000 77 -9.9687 2.00000 78 -9.7747 2.00000 79 -9.7458 2.00000 80 -9.7418 2.00000 81 -9.7322 2.00000 82 -9.6111 2.00000 83 -9.5917 2.00000 84 -9.4846 2.00000 85 -9.1720 2.00000 86 -8.8750 2.00000 87 -8.7136 2.00000 88 -8.6912 2.00000 89 -8.5027 2.00000 90 -8.4889 2.00000 91 -8.4817 2.00000 92 -8.3554 2.00000 93 -8.3450 2.00000 94 -8.3170 2.00000 95 -8.2018 2.00000 96 -8.1464 2.00000 97 -8.0869 2.00000 98 -8.0706 2.00000 99 -7.9639 2.00000 100 -7.9621 2.00000 101 -7.9001 2.00000 102 -7.8954 2.00000 103 -7.8839 2.00000 104 -7.8318 2.00000 105 -7.8107 2.00000 106 -7.7973 2.00000 107 -7.7424 2.00000 108 -7.7329 2.00000 109 -7.7166 2.00000 110 -7.5130 2.00000 111 -7.4990 2.00000 112 -7.4599 2.00000 113 -7.4386 2.00000 114 -7.3080 2.00000 115 -7.1278 2.00000 116 -6.9340 2.00000 117 -6.8028 2.00000 118 -6.7695 2.00000 119 -6.7494 2.00000 120 -6.7075 2.00000 121 -6.7035 2.00000 122 -6.6696 2.00000 123 -6.4781 2.00000 124 -6.4750 2.00000 125 -6.3315 2.00000 126 -6.3166 2.00000 127 -6.2246 2.00000 128 -6.2199 2.00000 129 -6.1722 2.00000 130 -6.0388 2.00000 131 -6.0301 2.00000 132 -5.9710 2.00000 133 -5.3782 2.00000 134 -5.3011 2.00000 135 -5.2997 2.00000 136 -5.1920 2.00000 137 -5.0211 2.00000 138 -4.9591 2.00000 139 -4.8309 2.00000 140 -4.7538 2.00000 141 -4.4924 2.00000 142 -4.4745 2.00000 143 -4.4166 2.00000 144 -4.2742 2.00000 145 -4.2600 2.00000 146 -4.1409 2.00000 147 -3.9190 2.00000 148 -3.8940 2.00000 149 -3.8035 2.00000 150 -3.7902 2.00000 151 -3.6930 2.00000 152 -3.6689 2.00000 153 -3.5658 2.00000 154 -3.4249 2.00000 155 -2.4536 2.00000 156 -2.3922 2.00000 157 -2.2368 2.00000 158 -2.1345 2.00000 159 -1.9379 2.00000 160 -1.9115 2.00000 161 -1.5173 0.00000 162 -0.3106 0.00000 163 -0.0039 0.00000 164 0.3539 0.00000 165 1.0446 0.00000 166 1.2588 0.00000 167 1.4952 0.00000 168 1.8567 0.00000 169 1.9625 0.00000 170 1.9771 0.00000 171 2.0010 0.00000 172 2.2339 0.00000 173 2.4582 0.00000 174 2.5261 0.00000 175 2.6944 0.00000 176 2.7755 0.00000 177 2.8651 0.00000 178 2.9628 0.00000 179 3.0009 0.00000 180 3.0110 0.00000 181 3.0170 0.00000 182 3.1769 0.00000 183 3.1836 0.00000 184 3.2879 0.00000 185 3.3560 0.00000 186 3.4983 0.00000 187 3.5746 0.00000 188 3.7646 0.00000 189 3.7749 0.00000 190 3.7898 0.00000 191 3.8158 0.00000 192 3.9538 0.00000 193 4.1317 0.00000 194 4.1329 0.00000 195 4.1579 0.00000 196 4.2249 0.00000 197 4.3016 0.00000 198 4.4822 0.00000 199 4.5471 0.00000 200 4.6334 0.00000 201 4.7233 0.00000 202 4.9688 0.00000 203 4.9743 0.00000 204 5.0504 0.00000 205 5.1843 0.00000 206 5.2386 0.00000 207 5.2885 0.00000 208 5.3007 0.00000 209 5.3487 0.00000 210 5.3568 0.00000 211 5.4856 0.00000 212 5.5023 0.00000 213 5.5681 0.00000 214 5.5958 0.00000 215 5.6587 0.00000 216 5.6831 0.00000 217 5.7270 0.00000 218 5.7958 0.00000 219 5.8324 0.00000 220 5.8854 0.00000 221 5.9030 0.00000 222 5.9712 0.00000 223 5.9894 0.00000 224 6.0625 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5046 2.00000 3 -26.3566 2.00000 4 -26.3521 2.00000 5 -25.6977 2.00000 6 -25.6527 2.00000 7 -25.4927 2.00000 8 -25.4542 2.00000 9 -25.3621 2.00000 10 -25.2487 2.00000 11 -25.0470 2.00000 12 -25.0253 2.00000 13 -24.6676 2.00000 14 -24.6550 2.00000 15 -24.4260 2.00000 16 -24.4238 2.00000 17 -24.4137 2.00000 18 -24.4106 2.00000 19 -24.2061 2.00000 20 -24.1733 2.00000 21 -24.1177 2.00000 22 -24.0392 2.00000 23 -23.3080 2.00000 24 -23.2961 2.00000 25 -23.1253 2.00000 26 -23.1246 2.00000 27 -22.1644 2.00000 28 -22.1641 2.00000 29 -21.8468 2.00000 30 -21.8456 2.00000 31 -21.5640 2.00000 32 -21.5215 2.00000 33 -21.2716 2.00000 34 -21.2192 2.00000 35 -20.3488 2.00000 36 -20.3135 2.00000 37 -20.2824 2.00000 38 -20.2722 2.00000 39 -20.0711 2.00000 40 -20.0326 2.00000 41 -14.8110 2.00000 42 -14.6345 2.00000 43 -14.2188 2.00000 44 -14.2069 2.00000 45 -13.8582 2.00000 46 -13.7788 2.00000 47 -13.3149 2.00000 48 -13.2622 2.00000 49 -13.0803 2.00000 50 -13.0148 2.00000 51 -12.7712 2.00000 52 -12.7419 2.00000 53 -12.5619 2.00000 54 -12.4963 2.00000 55 -11.9751 2.00000 56 -11.9206 2.00000 57 -11.5889 2.00000 58 -11.5145 2.00000 59 -11.4743 2.00000 60 -11.2781 2.00000 61 -11.2508 2.00000 62 -11.2177 2.00000 63 -10.9679 2.00000 64 -10.8496 2.00000 65 -10.8133 2.00000 66 -10.7614 2.00000 67 -10.7171 2.00000 68 -10.6395 2.00000 69 -10.5736 2.00000 70 -10.4790 2.00000 71 -10.2837 2.00000 72 -10.2106 2.00000 73 -10.1071 2.00000 74 -10.0672 2.00000 75 -10.0312 2.00000 76 -9.9872 2.00000 77 -9.9625 2.00000 78 -9.9581 2.00000 79 -9.7681 2.00000 80 -9.7515 2.00000 81 -9.6812 2.00000 82 -9.5747 2.00000 83 -9.5571 2.00000 84 -9.4582 2.00000 85 -9.1197 2.00000 86 -8.8779 2.00000 87 -8.8028 2.00000 88 -8.7083 2.00000 89 -8.5710 2.00000 90 -8.5474 2.00000 91 -8.3928 2.00000 92 -8.3636 2.00000 93 -8.3126 2.00000 94 -8.2794 2.00000 95 -8.1974 2.00000 96 -8.1163 2.00000 97 -8.0895 2.00000 98 -8.0733 2.00000 99 -8.0483 2.00000 100 -8.0260 2.00000 101 -8.0054 2.00000 102 -7.9666 2.00000 103 -7.9235 2.00000 104 -7.8214 2.00000 105 -7.8041 2.00000 106 -7.7527 2.00000 107 -7.7285 2.00000 108 -7.6982 2.00000 109 -7.6486 2.00000 110 -7.5229 2.00000 111 -7.4842 2.00000 112 -7.4758 2.00000 113 -7.4373 2.00000 114 -7.4287 2.00000 115 -7.0685 2.00000 116 -7.0273 2.00000 117 -6.8259 2.00000 118 -6.8100 2.00000 119 -6.7236 2.00000 120 -6.7051 2.00000 121 -6.6688 2.00000 122 -6.6220 2.00000 123 -6.4093 2.00000 124 -6.3981 2.00000 125 -6.3376 2.00000 126 -6.3259 2.00000 127 -6.2793 2.00000 128 -6.1949 2.00000 129 -6.1707 2.00000 130 -6.1564 2.00000 131 -6.0861 2.00000 132 -6.0627 2.00000 133 -5.3746 2.00000 134 -5.3401 2.00000 135 -5.2911 2.00000 136 -5.2049 2.00000 137 -4.9975 2.00000 138 -4.9610 2.00000 139 -4.8156 2.00000 140 -4.7841 2.00000 141 -4.4909 2.00000 142 -4.4858 2.00000 143 -4.3589 2.00000 144 -4.3032 2.00000 145 -4.2642 2.00000 146 -4.2171 2.00000 147 -3.9336 2.00000 148 -3.9261 2.00000 149 -3.7754 2.00000 150 -3.7643 2.00000 151 -3.6927 2.00000 152 -3.6904 2.00000 153 -3.5197 2.00000 154 -3.4499 2.00000 155 -2.4242 2.00000 156 -2.3952 2.00000 157 -2.2075 2.00000 158 -2.1569 2.00000 159 -1.9386 2.00000 160 -1.9262 2.00000 161 -1.1704 0.00000 162 -0.4583 0.00000 163 0.3410 0.00000 164 0.4184 0.00000 165 0.7648 0.00000 166 1.1550 0.00000 167 1.5262 0.00000 168 1.6118 0.00000 169 1.7970 0.00000 170 1.8657 0.00000 171 2.1913 0.00000 172 2.3570 0.00000 173 2.4707 0.00000 174 2.4929 0.00000 175 2.5982 0.00000 176 2.7384 0.00000 177 2.7754 0.00000 178 2.9321 0.00000 179 3.0786 0.00000 180 3.0971 0.00000 181 3.1450 0.00000 182 3.1662 0.00000 183 3.3109 0.00000 184 3.3840 0.00000 185 3.3882 0.00000 186 3.4984 0.00000 187 3.5417 0.00000 188 3.7168 0.00000 189 3.7794 0.00000 190 3.8452 0.00000 191 3.9131 0.00000 192 4.0584 0.00000 193 4.1877 0.00000 194 4.2481 0.00000 195 4.2991 0.00000 196 4.3767 0.00000 197 4.4827 0.00000 198 4.5280 0.00000 199 4.6427 0.00000 200 4.6539 0.00000 201 4.8253 0.00000 202 4.8306 0.00000 203 4.8988 0.00000 204 4.9873 0.00000 205 5.0130 0.00000 206 5.1297 0.00000 207 5.1657 0.00000 208 5.2234 0.00000 209 5.3081 0.00000 210 5.4167 0.00000 211 5.4337 0.00000 212 5.5306 0.00000 213 5.5455 0.00000 214 5.5565 0.00000 215 5.6656 0.00000 216 5.6745 0.00000 217 5.7530 0.00000 218 5.7939 0.00000 219 5.8135 0.00000 220 5.8499 0.00000 221 5.9158 0.00000 222 5.9421 0.00000 223 6.0168 0.00000 224 6.0382 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5114 2.00000 2 -28.5114 2.00000 3 -26.3547 2.00000 4 -26.3547 2.00000 5 -25.6638 2.00000 6 -25.6638 2.00000 7 -25.5325 2.00000 8 -25.5325 2.00000 9 -25.2120 2.00000 10 -25.2120 2.00000 11 -25.0671 2.00000 12 -25.0671 2.00000 13 -24.6074 2.00000 14 -24.6074 2.00000 15 -24.4201 2.00000 16 -24.4201 2.00000 17 -24.3665 2.00000 18 -24.3665 2.00000 19 -24.3122 2.00000 20 -24.3122 2.00000 21 -24.0844 2.00000 22 -24.0844 2.00000 23 -23.3015 2.00000 24 -23.3015 2.00000 25 -23.1249 2.00000 26 -23.1249 2.00000 27 -22.1674 2.00000 28 -22.1674 2.00000 29 -21.8162 2.00000 30 -21.8162 2.00000 31 -21.5641 2.00000 32 -21.5641 2.00000 33 -21.2570 2.00000 34 -21.2570 2.00000 35 -20.3335 2.00000 36 -20.3335 2.00000 37 -20.2610 2.00000 38 -20.2610 2.00000 39 -20.0591 2.00000 40 -20.0591 2.00000 41 -14.6905 2.00000 42 -14.6905 2.00000 43 -14.2132 2.00000 44 -14.2132 2.00000 45 -13.6166 2.00000 46 -13.6166 2.00000 47 -13.4261 2.00000 48 -13.4261 2.00000 49 -12.8999 2.00000 50 -12.8999 2.00000 51 -12.8154 2.00000 52 -12.8154 2.00000 53 -12.6149 2.00000 54 -12.6149 2.00000 55 -11.9056 2.00000 56 -11.9056 2.00000 57 -11.6316 2.00000 58 -11.6316 2.00000 59 -11.4765 2.00000 60 -11.4765 2.00000 61 -11.2834 2.00000 62 -11.2834 2.00000 63 -10.8976 2.00000 64 -10.8976 2.00000 65 -10.7687 2.00000 66 -10.7687 2.00000 67 -10.7388 2.00000 68 -10.7388 2.00000 69 -10.5734 2.00000 70 -10.5734 2.00000 71 -10.2781 2.00000 72 -10.2781 2.00000 73 -10.0849 2.00000 74 -10.0849 2.00000 75 -10.0167 2.00000 76 -10.0167 2.00000 77 -9.8287 2.00000 78 -9.8287 2.00000 79 -9.7209 2.00000 80 -9.7209 2.00000 81 -9.6972 2.00000 82 -9.6972 2.00000 83 -9.5742 2.00000 84 -9.5742 2.00000 85 -8.9908 2.00000 86 -8.9908 2.00000 87 -8.6987 2.00000 88 -8.6987 2.00000 89 -8.5124 2.00000 90 -8.5124 2.00000 91 -8.4438 2.00000 92 -8.4438 2.00000 93 -8.3246 2.00000 94 -8.3246 2.00000 95 -8.1428 2.00000 96 -8.1428 2.00000 97 -8.0768 2.00000 98 -8.0768 2.00000 99 -8.0115 2.00000 100 -8.0115 2.00000 101 -7.9393 2.00000 102 -7.9393 2.00000 103 -7.8417 2.00000 104 -7.8417 2.00000 105 -7.7493 2.00000 106 -7.7493 2.00000 107 -7.7242 2.00000 108 -7.7242 2.00000 109 -7.5555 2.00000 110 -7.5555 2.00000 111 -7.4702 2.00000 112 -7.4702 2.00000 113 -7.4323 2.00000 114 -7.4323 2.00000 115 -7.0797 2.00000 116 -7.0797 2.00000 117 -6.8697 2.00000 118 -6.8697 2.00000 119 -6.7006 2.00000 120 -6.7006 2.00000 121 -6.6661 2.00000 122 -6.6661 2.00000 123 -6.4325 2.00000 124 -6.4325 2.00000 125 -6.2996 2.00000 126 -6.2996 2.00000 127 -6.1999 2.00000 128 -6.1999 2.00000 129 -6.1442 2.00000 130 -6.1442 2.00000 131 -6.0071 2.00000 132 -6.0071 2.00000 133 -5.3161 2.00000 134 -5.3161 2.00000 135 -5.2370 2.00000 136 -5.2370 2.00000 137 -5.0053 2.00000 138 -5.0053 2.00000 139 -4.7865 2.00000 140 -4.7865 2.00000 141 -4.4720 2.00000 142 -4.4720 2.00000 143 -4.3205 2.00000 144 -4.3205 2.00000 145 -4.2492 2.00000 146 -4.2492 2.00000 147 -3.9235 2.00000 148 -3.9235 2.00000 149 -3.7651 2.00000 150 -3.7651 2.00000 151 -3.7098 2.00000 152 -3.7098 2.00000 153 -3.4882 2.00000 154 -3.4882 2.00000 155 -2.4144 2.00000 156 -2.4144 2.00000 157 -2.1852 2.00000 158 -2.1852 2.00000 159 -1.9307 2.00000 160 -1.9307 2.00000 161 -1.0974 0.00000 162 -1.0974 0.00000 163 0.4098 0.00000 164 0.4098 0.00000 165 1.2320 0.00000 166 1.2320 0.00000 167 1.5813 0.00000 168 1.5813 0.00000 169 1.8930 0.00000 170 1.8930 0.00000 171 2.1606 0.00000 172 2.1606 0.00000 173 2.4752 0.00000 174 2.4752 0.00000 175 2.6652 0.00000 176 2.6652 0.00000 177 2.9082 0.00000 178 2.9082 0.00000 179 3.0264 0.00000 180 3.0264 0.00000 181 3.1129 0.00000 182 3.1129 0.00000 183 3.2466 0.00000 184 3.2466 0.00000 185 3.4075 0.00000 186 3.4075 0.00000 187 3.6076 0.00000 188 3.6076 0.00000 189 3.7678 0.00000 190 3.7678 0.00000 191 3.9483 0.00000 192 3.9483 0.00000 193 4.2917 0.00000 194 4.2917 0.00000 195 4.4230 0.00000 196 4.4230 0.00000 197 4.5074 0.00000 198 4.5074 0.00000 199 4.6128 0.00000 200 4.6128 0.00000 201 4.7691 0.00000 202 4.7691 0.00000 203 4.9564 0.00000 204 4.9564 0.00000 205 5.0175 0.00000 206 5.0175 0.00000 207 5.1980 0.00000 208 5.1980 0.00000 209 5.2202 0.00000 210 5.2202 0.00000 211 5.4517 0.00000 212 5.4517 0.00000 213 5.5499 0.00000 214 5.5499 0.00000 215 5.6340 0.00000 216 5.6340 0.00000 217 5.7055 0.00000 218 5.7055 0.00000 219 5.8423 0.00000 220 5.8423 0.00000 221 5.9305 0.00000 222 5.9305 0.00000 223 5.9757 0.00000 224 5.9757 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5093 2.00000 2 -28.5090 2.00000 3 -26.3555 2.00000 4 -26.3530 2.00000 5 -25.6595 2.00000 6 -25.6431 2.00000 7 -25.5574 2.00000 8 -25.5468 2.00000 9 -25.2116 2.00000 10 -25.1883 2.00000 11 -25.0900 2.00000 12 -25.0784 2.00000 13 -24.6723 2.00000 14 -24.6691 2.00000 15 -24.4219 2.00000 16 -24.4198 2.00000 17 -24.4181 2.00000 18 -24.4093 2.00000 19 -24.1927 2.00000 20 -24.1914 2.00000 21 -24.0734 2.00000 22 -24.0706 2.00000 23 -23.3090 2.00000 24 -23.2947 2.00000 25 -23.1265 2.00000 26 -23.1242 2.00000 27 -22.1666 2.00000 28 -22.1620 2.00000 29 -21.8541 2.00000 30 -21.8437 2.00000 31 -21.5516 2.00000 32 -21.5198 2.00000 33 -21.2768 2.00000 34 -21.2226 2.00000 35 -20.3496 2.00000 36 -20.3161 2.00000 37 -20.2758 2.00000 38 -20.2754 2.00000 39 -20.0775 2.00000 40 -20.0260 2.00000 41 -14.7653 2.00000 42 -14.7158 2.00000 43 -14.2221 2.00000 44 -14.2043 2.00000 45 -13.7299 2.00000 46 -13.7157 2.00000 47 -13.4089 2.00000 48 -13.3472 2.00000 49 -13.0796 2.00000 50 -13.0384 2.00000 51 -12.8033 2.00000 52 -12.7286 2.00000 53 -12.5436 2.00000 54 -12.5326 2.00000 55 -11.8538 2.00000 56 -11.7669 2.00000 57 -11.6728 2.00000 58 -11.6447 2.00000 59 -11.4397 2.00000 60 -11.3164 2.00000 61 -11.2907 2.00000 62 -11.1301 2.00000 63 -10.9678 2.00000 64 -10.8710 2.00000 65 -10.8014 2.00000 66 -10.7889 2.00000 67 -10.7310 2.00000 68 -10.6593 2.00000 69 -10.5985 2.00000 70 -10.4488 2.00000 71 -10.2293 2.00000 72 -10.2180 2.00000 73 -10.0775 2.00000 74 -10.0740 2.00000 75 -10.0228 2.00000 76 -9.9821 2.00000 77 -9.9700 2.00000 78 -9.9299 2.00000 79 -9.7293 2.00000 80 -9.6814 2.00000 81 -9.6723 2.00000 82 -9.6703 2.00000 83 -9.5523 2.00000 84 -9.5333 2.00000 85 -9.0704 2.00000 86 -9.0154 2.00000 87 -8.7499 2.00000 88 -8.7352 2.00000 89 -8.6145 2.00000 90 -8.5578 2.00000 91 -8.3939 2.00000 92 -8.3740 2.00000 93 -8.2878 2.00000 94 -8.2749 2.00000 95 -8.1612 2.00000 96 -8.1576 2.00000 97 -8.1006 2.00000 98 -8.0868 2.00000 99 -8.0369 2.00000 100 -8.0329 2.00000 101 -7.9761 2.00000 102 -7.9630 2.00000 103 -7.8795 2.00000 104 -7.8416 2.00000 105 -7.7705 2.00000 106 -7.7448 2.00000 107 -7.6617 2.00000 108 -7.6515 2.00000 109 -7.5723 2.00000 110 -7.5470 2.00000 111 -7.5419 2.00000 112 -7.4534 2.00000 113 -7.4351 2.00000 114 -7.3877 2.00000 115 -7.1676 2.00000 116 -7.0307 2.00000 117 -6.9706 2.00000 118 -6.7542 2.00000 119 -6.7252 2.00000 120 -6.7107 2.00000 121 -6.6549 2.00000 122 -6.6456 2.00000 123 -6.4536 2.00000 124 -6.3757 2.00000 125 -6.3443 2.00000 126 -6.2732 2.00000 127 -6.2542 2.00000 128 -6.2153 2.00000 129 -6.1727 2.00000 130 -6.1587 2.00000 131 -6.0757 2.00000 132 -6.0643 2.00000 133 -5.3995 2.00000 134 -5.3185 2.00000 135 -5.2830 2.00000 136 -5.1801 2.00000 137 -5.0069 2.00000 138 -4.9327 2.00000 139 -4.8246 2.00000 140 -4.8212 2.00000 141 -4.5238 2.00000 142 -4.4130 2.00000 143 -4.3778 2.00000 144 -4.3232 2.00000 145 -4.2424 2.00000 146 -4.2237 2.00000 147 -3.9347 2.00000 148 -3.9190 2.00000 149 -3.8199 2.00000 150 -3.7340 2.00000 151 -3.7029 2.00000 152 -3.7024 2.00000 153 -3.4993 2.00000 154 -3.4486 2.00000 155 -2.4336 2.00000 156 -2.3951 2.00000 157 -2.2155 2.00000 158 -2.1435 2.00000 159 -1.9389 2.00000 160 -1.9216 2.00000 161 -0.9076 0.00000 162 -0.7531 0.00000 163 0.2060 0.00000 164 0.3177 0.00000 165 0.9176 0.00000 166 1.0861 0.00000 167 1.5568 0.00000 168 1.6903 0.00000 169 2.0589 0.00000 170 2.1032 0.00000 171 2.1126 0.00000 172 2.3024 0.00000 173 2.4943 0.00000 174 2.5563 0.00000 175 2.6534 0.00000 176 2.6850 0.00000 177 2.8523 0.00000 178 2.9287 0.00000 179 2.9976 0.00000 180 3.1212 0.00000 181 3.1496 0.00000 182 3.1823 0.00000 183 3.2485 0.00000 184 3.2739 0.00000 185 3.3475 0.00000 186 3.4363 0.00000 187 3.6048 0.00000 188 3.6351 0.00000 189 3.7230 0.00000 190 3.7329 0.00000 191 3.9017 0.00000 192 3.9354 0.00000 193 4.1778 0.00000 194 4.1882 0.00000 195 4.3462 0.00000 196 4.4057 0.00000 197 4.4998 0.00000 198 4.5083 0.00000 199 4.6758 0.00000 200 4.7006 0.00000 201 4.8071 0.00000 202 4.8700 0.00000 203 4.8750 0.00000 204 4.9966 0.00000 205 5.0197 0.00000 206 5.0230 0.00000 207 5.0643 0.00000 208 5.2121 0.00000 209 5.2656 0.00000 210 5.3774 0.00000 211 5.4109 0.00000 212 5.5071 0.00000 213 5.6059 0.00000 214 5.6146 0.00000 215 5.6662 0.00000 216 5.6787 0.00000 217 5.7075 0.00000 218 5.7420 0.00000 219 5.7881 0.00000 220 5.8464 0.00000 221 5.8957 0.00000 222 5.8963 0.00000 223 5.9489 0.00000 224 6.0254 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.119 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289196 Edisp (eV): -5.31133 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78687.93448 79079.30191-85598.07133 -393.19539 385.44345 322.65160 Hartree 83465.26394 83802.25734-77839.17996 -201.07783 188.49408 187.89882 E(xc) -1470.74107 -1470.15535 -1473.84549 -0.92333 1.02816 0.88025 Local ************************159071.88103 558.24989 -534.93572 -483.67701 n-local -842.96775 -835.65126 -856.96596 -3.01827 0.75771 1.02317 augment 207.09095 208.90740 220.00709 2.30010 -2.52358 -1.64846 Kinetic 6067.69229 6080.63691 6266.38770 38.05238 -37.87960 -28.25845 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70716 -6.44142 -5.83302 0.07897 -0.13097 -0.00886 ------------------------------------------------------------------------------------- Total 3.10803 1.30451 -2.88130 0.46650 0.25352 -1.13894 in kB 2.68286 1.12606 -2.48714 0.40268 0.21884 -0.98313 external pressure = 0.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.330E+01 0.152E+01 0.145E+03 -.274E+01 -.997E+00 -.146E+03 -.569E+00 -.549E+00 0.150E+01 -.236E-03 -.147E-03 -.157E-02 0.330E+01 0.152E+01 0.145E+03 -.274E+01 -.997E+00 -.146E+03 -.569E+00 -.549E+00 0.150E+01 -.236E-03 -.147E-03 -.157E-02 -.141E+00 0.663E+00 -.279E+03 -.112E+00 -.127E+01 0.278E+03 0.248E+00 0.617E+00 0.109E+01 -.138E-03 -.156E-03 0.701E-03 -.141E+00 0.663E+00 -.279E+03 -.112E+00 -.127E+01 0.278E+03 0.248E+00 0.617E+00 0.109E+01 -.138E-03 -.156E-03 0.701E-03 -.896E+01 -.673E+01 -.289E+03 0.768E+01 0.827E+01 0.283E+03 0.130E+01 -.154E+01 0.592E+01 -.186E-02 -.434E-03 0.493E-02 0.501E+01 0.139E+01 0.992E+03 -.625E+01 -.434E+01 -.998E+03 0.124E+01 0.297E+01 0.616E+01 0.232E-02 0.219E-03 -.923E-02 -.896E+01 -.673E+01 -.289E+03 0.768E+01 0.827E+01 0.283E+03 0.130E+01 -.154E+01 0.592E+01 -.186E-02 -.434E-03 0.493E-02 0.501E+01 0.139E+01 0.992E+03 -.625E+01 -.434E+01 -.998E+03 0.124E+01 0.297E+01 0.616E+01 0.232E-02 0.219E-03 -.923E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.167E+03 -.357E+02 0.219E+02 0.991E+01 0.173E-03 0.539E-04 0.412E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.181E-02 0.476E-03 -.792E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.167E+03 -.357E+02 0.219E+02 0.991E+01 0.173E-03 0.539E-04 0.412E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.181E-02 0.476E-03 -.792E-02 -.150E+02 -.898E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.191E+01 -.110E+02 -.304E+02 0.154E-02 0.617E-03 0.453E-02 -.150E+02 0.234E+03 0.125E+04 0.181E+02 -.277E+03 -.128E+04 -.307E+01 0.423E+02 0.329E+02 -.272E-03 0.175E-03 -.545E-02 -.150E+02 -.898E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.191E+01 -.110E+02 -.304E+02 0.154E-02 0.617E-03 0.453E-02 -.150E+02 0.234E+03 0.125E+04 0.181E+02 -.277E+03 -.128E+04 -.307E+01 0.423E+02 0.329E+02 -.272E-03 0.175E-03 -.545E-02 0.703E+01 -.202E+03 0.352E+02 -.923E+01 0.243E+03 -.660E+02 0.218E+01 -.409E+02 0.308E+02 0.486E-03 0.949E-03 0.221E-02 0.604E+02 0.979E+02 0.480E+03 -.652E+02 -.111E+03 -.450E+03 0.481E+01 0.132E+02 -.294E+02 -.233E-03 -.125E-02 -.719E-02 0.703E+01 -.202E+03 0.352E+02 -.923E+01 0.243E+03 -.660E+02 0.218E+01 -.409E+02 0.308E+02 0.486E-03 0.949E-03 0.221E-02 0.604E+02 0.979E+02 0.480E+03 -.652E+02 -.111E+03 -.450E+03 0.481E+01 0.132E+02 -.294E+02 -.233E-03 -.125E-02 -.719E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.798E+01 -.380E-02 -.334E-02 0.329E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.723E+01 0.446E-02 0.161E-02 -.870E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.798E+01 -.380E-02 -.334E-02 0.329E-02 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.723E+01 0.446E-02 0.161E-02 -.870E-02 -.487E+01 -.159E+02 0.194E+03 -.108E+02 0.971E+01 -.229E+03 0.156E+02 0.622E+01 0.346E+02 0.119E-03 -.360E-03 -.763E-03 0.157E+02 0.298E+02 0.594E+03 -.662E+01 -.411E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.142E-04 -.608E-03 -.692E-02 -.487E+01 -.159E+02 0.194E+03 -.108E+02 0.971E+01 -.229E+03 0.156E+02 0.622E+01 0.346E+02 0.119E-03 -.360E-03 -.763E-03 0.157E+02 0.298E+02 0.594E+03 -.662E+01 -.411E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.142E-04 -.608E-03 -.692E-02 -.374E+02 0.405E+02 0.944E+02 0.734E+02 -.500E+02 -.754E+02 -.359E+02 0.946E+01 -.190E+02 -.501E-03 -.114E-02 -.611E-03 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.617E+02 -.718E+03 0.225E+02 -.695E+01 -.120E+02 0.101E-02 -.673E-03 -.730E-02 -.374E+02 0.405E+02 0.944E+02 0.734E+02 -.500E+02 -.754E+02 -.359E+02 0.946E+01 -.190E+02 -.501E-03 -.114E-02 -.611E-03 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.617E+02 -.718E+03 0.225E+02 -.695E+01 -.120E+02 0.101E-02 -.673E-03 -.730E-02 0.553E+02 -.290E+02 0.170E+03 -.757E+02 0.380E+02 -.138E+03 0.204E+02 -.892E+01 -.314E+02 0.162E-03 0.143E-03 -.277E-02 -.580E+02 -.908E+01 0.521E+03 0.445E+02 -.390E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.463E-03 0.111E-02 -.632E-02 0.553E+02 -.290E+02 0.170E+03 -.757E+02 0.380E+02 -.138E+03 0.204E+02 -.892E+01 -.314E+02 0.162E-03 0.143E-03 -.277E-02 -.580E+02 -.908E+01 0.521E+03 0.445E+02 -.390E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.463E-03 0.111E-02 -.632E-02 0.330E+01 -.732E+01 -.755E+03 -.209E+02 0.899E+01 0.783E+03 0.177E+02 -.169E+01 -.281E+02 -.337E-03 0.119E-02 0.225E-02 0.318E+02 0.749E+01 -.108E+04 -.526E+02 0.896E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 -.295E-03 -.182E-02 0.870E-03 0.330E+01 -.732E+01 -.755E+03 -.209E+02 0.899E+01 0.783E+03 0.177E+02 -.169E+01 -.281E+02 -.337E-03 0.119E-02 0.225E-02 0.318E+02 0.749E+01 -.108E+04 -.526E+02 0.896E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 -.295E-03 -.182E-02 0.870E-03 0.259E+01 0.111E+01 -.788E+03 0.139E+02 0.147E+01 0.814E+03 -.165E+02 -.258E+01 -.268E+02 -.994E-03 0.542E-03 0.210E-02 -.334E+02 0.997E+01 -.108E+04 0.556E+02 0.723E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.599E-03 0.725E-03 0.121E-02 0.259E+01 0.111E+01 -.788E+03 0.139E+02 0.147E+01 0.814E+03 -.165E+02 -.258E+01 -.268E+02 -.994E-03 0.542E-03 0.210E-02 -.334E+02 0.997E+01 -.108E+04 0.556E+02 0.723E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.599E-03 0.725E-03 0.121E-02 -.299E+02 -.333E+02 -.110E+04 0.550E+02 0.388E+02 0.107E+04 -.251E+02 -.547E+01 0.335E+02 -.126E-02 0.616E-03 -.219E-04 0.637E+01 -.938E+01 -.395E+03 -.515E+01 0.249E+02 0.419E+03 -.124E+01 -.155E+02 -.246E+02 0.823E-03 -.992E-03 0.413E-02 -.299E+02 -.333E+02 -.110E+04 0.550E+02 0.388E+02 0.107E+04 -.251E+02 -.547E+01 0.335E+02 -.126E-02 0.616E-03 -.219E-04 0.637E+01 -.938E+01 -.395E+03 -.515E+01 0.249E+02 0.419E+03 -.124E+01 -.155E+02 -.246E+02 0.823E-03 -.992E-03 0.413E-02 0.906E+01 -.535E+02 -.244E+02 -.107E+02 0.599E+02 0.295E+02 0.166E+01 -.641E+01 -.507E+01 -.579E-04 0.459E-04 0.114E-03 0.130E+01 0.121E+02 0.173E+03 0.426E+00 -.150E+02 -.178E+03 -.174E+01 0.289E+01 0.452E+01 -.120E-03 0.319E-05 -.136E-02 0.906E+01 -.535E+02 -.244E+02 -.107E+02 0.599E+02 0.295E+02 0.166E+01 -.641E+01 -.507E+01 -.579E-04 0.459E-04 0.114E-03 0.130E+01 0.121E+02 0.173E+03 0.426E+00 -.150E+02 -.178E+03 -.174E+01 0.289E+01 0.452E+01 -.120E-03 0.319E-05 -.136E-02 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.620E+01 0.445E+01 -.321E+01 0.762E-04 -.107E-03 0.355E-04 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.540E+01 -.504E+01 0.220E+01 0.248E-04 -.201E-03 -.131E-02 -.500E+02 0.314E+02 -.390E+01 0.563E+02 -.358E+02 0.714E+01 -.620E+01 0.445E+01 -.321E+01 0.762E-04 -.107E-03 0.355E-04 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.540E+01 -.504E+01 0.220E+01 0.248E-04 -.201E-03 -.131E-02 0.567E+02 0.511E+02 0.550E+02 -.627E+02 -.561E+02 -.576E+02 0.611E+01 0.503E+01 0.266E+01 0.136E-03 0.927E-04 -.261E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.256E+00 0.917E-04 -.109E-03 -.130E-02 0.567E+02 0.511E+02 0.550E+02 -.627E+02 -.561E+02 -.576E+02 0.611E+01 0.503E+01 0.266E+01 0.136E-03 0.927E-04 -.261E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.256E+00 0.917E-04 -.109E-03 -.130E-02 0.249E+02 -.581E+02 0.230E+02 -.278E+02 0.654E+02 -.237E+02 0.289E+01 -.732E+01 0.671E+00 0.276E-04 -.687E-04 -.289E-04 -.860E+01 0.221E+02 0.190E+03 0.919E+01 -.275E+02 -.195E+03 -.570E+00 0.545E+01 0.478E+01 0.149E-03 -.651E-03 -.168E-02 0.249E+02 -.581E+02 0.230E+02 -.278E+02 0.654E+02 -.237E+02 0.289E+01 -.732E+01 0.671E+00 0.276E-04 -.687E-04 -.289E-04 -.860E+01 0.221E+02 0.190E+03 0.919E+01 -.275E+02 -.195E+03 -.570E+00 0.545E+01 0.478E+01 0.149E-03 -.651E-03 -.168E-02 -.678E+02 -.199E+02 0.749E+02 0.750E+02 0.214E+02 -.781E+02 -.719E+01 -.152E+01 0.317E+01 -.443E-04 0.410E-04 -.700E-03 0.116E+01 -.226E+01 0.162E+03 -.453E+01 0.280E+01 -.167E+03 0.339E+01 -.522E+00 0.468E+01 -.476E-03 0.295E-03 -.189E-02 -.678E+02 -.199E+02 0.749E+02 0.750E+02 0.214E+02 -.781E+02 -.719E+01 -.152E+01 0.317E+01 -.443E-04 0.410E-04 -.700E-03 0.116E+01 -.226E+01 0.162E+03 -.453E+01 0.280E+01 -.167E+03 0.339E+01 -.522E+00 0.468E+01 -.476E-03 0.295E-03 -.189E-02 0.300E+02 0.264E+02 0.824E+02 -.322E+02 -.302E+02 -.862E+02 0.218E+01 0.383E+01 0.386E+01 -.168E-04 0.141E-03 -.684E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 0.226E-04 0.250E-03 -.116E-02 0.300E+02 0.264E+02 0.824E+02 -.322E+02 -.302E+02 -.862E+02 0.218E+01 0.383E+01 0.386E+01 -.168E-04 0.141E-03 -.684E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 0.226E-04 0.250E-03 -.116E-02 0.310E+01 -.207E+02 -.397E+02 -.428E+01 0.250E+02 0.339E+02 0.119E+01 -.424E+01 0.571E+01 0.656E-04 -.782E-04 0.806E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.293E+00 0.720E+01 0.245E+01 -.609E-05 -.518E-04 0.221E-03 0.310E+01 -.207E+02 -.397E+02 -.428E+01 0.250E+02 0.339E+02 0.119E+01 -.424E+01 0.571E+01 0.656E-04 -.782E-04 0.806E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.293E+00 0.720E+01 0.245E+01 -.609E-05 -.518E-04 0.221E-03 -.490E+02 0.135E+02 -.104E+03 0.552E+02 -.175E+02 0.103E+03 -.620E+01 0.396E+01 0.138E+01 0.230E-03 -.188E-04 0.463E-03 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.211E-03 -.143E-03 0.256E-03 -.490E+02 0.135E+02 -.104E+03 0.552E+02 -.175E+02 0.103E+03 -.620E+01 0.396E+01 0.138E+01 0.230E-03 -.188E-04 0.463E-03 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.211E-03 -.143E-03 0.256E-03 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 -.206E-03 -.788E-04 0.484E-03 0.523E+02 -.179E+02 -.147E+03 -.588E+02 0.203E+02 0.144E+03 0.652E+01 -.239E+01 0.315E+01 -.888E-05 0.465E-04 0.280E-03 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.158E+01 -.206E-03 -.788E-04 0.484E-03 0.523E+02 -.179E+02 -.147E+03 -.588E+02 0.203E+02 0.144E+03 0.652E+01 -.239E+01 0.315E+01 -.888E-05 0.465E-04 0.280E-03 -.337E+01 -.137E+02 -.491E+02 0.448E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.821E-04 0.381E-03 0.272E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.593E-01 0.745E+01 0.214E+01 0.960E-04 0.129E-03 0.283E-03 -.337E+01 -.137E+02 -.491E+02 0.448E+01 0.175E+02 0.439E+02 -.114E+01 -.379E+01 0.518E+01 -.821E-04 0.381E-03 0.272E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.730E+02 0.150E+03 -.593E-01 0.745E+01 0.214E+01 0.960E-04 0.129E-03 0.283E-03 0.608E+02 -.533E+02 -.211E+03 -.670E+02 0.586E+02 0.213E+03 0.616E+01 -.531E+01 -.226E+01 -.114E-03 -.787E-04 0.907E-04 0.385E+02 0.112E+02 -.405E+01 -.452E+02 -.128E+02 0.523E-02 0.664E+01 0.164E+01 0.401E+01 0.347E-03 -.454E-05 0.724E-03 0.608E+02 -.533E+02 -.211E+03 -.670E+02 0.586E+02 0.213E+03 0.616E+01 -.531E+01 -.226E+01 -.114E-03 -.787E-04 0.907E-04 0.385E+02 0.112E+02 -.405E+01 -.452E+02 -.128E+02 0.523E-02 0.664E+01 0.164E+01 0.401E+01 0.347E-03 -.454E-05 0.724E-03 -.127E+02 0.533E+02 -.245E+03 0.140E+02 -.590E+02 0.251E+03 -.129E+01 0.577E+01 -.605E+01 0.938E-04 -.159E-03 0.133E-03 -.332E+02 0.220E+02 -.615E+01 0.395E+02 -.247E+02 0.225E+01 -.634E+01 0.268E+01 0.387E+01 0.186E-03 -.258E-03 0.708E-03 -.127E+02 0.533E+02 -.245E+03 0.140E+02 -.590E+02 0.251E+03 -.129E+01 0.577E+01 -.605E+01 0.938E-04 -.159E-03 0.133E-03 -.332E+02 0.220E+02 -.615E+01 0.395E+02 -.247E+02 0.225E+01 -.634E+01 0.268E+01 0.387E+01 0.186E-03 -.258E-03 0.708E-03 ----------------------------------------------------------------------------------------------- -.283E+01 0.377E+02 0.151E+03 0.455E-12 -.380E-12 -.384E-11 0.283E+01 -.376E+02 -.151E+03 -.218E-02 -.614E-02 -.799E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23182 -0.11726 15.13314 -0.006129 -0.002298 0.004847 3.37341 4.83303 15.13314 -0.006129 -0.002298 0.004847 6.95584 9.13546 21.22903 -0.005961 -0.002578 -0.005394 3.35060 4.18516 21.22903 -0.005961 -0.002578 -0.005394 3.25674 8.19511 19.01018 0.024045 -0.005158 -0.016460 3.80664 1.51060 12.62315 0.002886 0.013437 0.018908 6.86197 3.24482 19.01018 0.024045 -0.005158 -0.016460 0.20141 6.46089 12.62315 0.002886 0.013437 0.018908 0.89544 2.45547 18.78825 0.000921 -0.006925 -0.003840 6.30868 7.39153 12.30341 0.021558 0.012721 0.006175 4.50067 7.40577 18.78825 0.000921 -0.006925 -0.003840 2.70345 2.44123 12.30341 0.021558 0.012721 0.006175 3.34295 8.74831 20.47877 -0.018348 -0.002504 0.015921 3.89324 0.35188 11.77125 0.012843 -0.045630 -0.052214 6.94819 3.79802 20.47877 -0.018348 -0.002504 0.015921 0.28800 5.30217 11.77125 0.012843 -0.045630 -0.052214 3.12449 9.33842 18.13628 -0.028474 -0.003427 -0.003543 3.56446 0.99148 14.09407 0.006024 0.016518 0.021314 6.72973 4.38812 18.13628 -0.028474 -0.003427 -0.003543 -0.04078 5.94178 14.09407 0.006024 0.016518 0.021314 2.09379 7.27659 18.96015 0.009516 0.027870 -0.005591 5.10690 2.28099 12.69674 -0.020587 0.003427 0.000861 5.69903 2.32629 18.96015 0.009516 0.027870 -0.005591 1.50166 7.23129 12.69674 -0.020587 0.003427 0.000861 1.11759 0.60089 16.57661 0.000873 0.008621 0.000493 5.42135 8.79497 14.20564 -0.000711 0.003091 0.001147 4.72283 5.55119 16.57661 0.000873 0.008621 0.000493 1.81612 3.84468 14.20564 -0.000711 0.003091 0.001147 1.84835 5.18624 16.62799 -0.003272 -0.017403 0.005113 4.89079 4.59338 13.89133 0.006881 0.004402 -0.007665 5.45359 0.23595 16.62799 -0.003272 -0.017403 0.005113 1.28555 9.54367 13.89133 0.006881 0.004402 -0.007665 0.51798 7.71243 15.87647 0.005729 0.006579 0.009085 6.70825 1.89176 14.62869 -0.007436 -0.010561 -0.007402 4.12321 2.76214 15.87647 0.005729 0.006579 0.009085 3.10301 6.84206 14.62869 -0.007436 -0.010561 -0.007402 1.27685 0.58352 20.65151 0.003264 -0.024029 0.004816 1.26756 7.88835 22.00444 0.007836 0.012767 -0.008104 4.88209 5.53382 20.65151 0.003264 -0.024029 0.004816 4.87280 2.93806 22.00444 0.007836 0.012767 -0.008104 1.78146 5.50791 20.77939 -0.001212 -0.006432 0.006406 1.84871 2.91059 21.97790 -0.003169 0.005689 0.001971 5.38670 0.55761 20.77939 -0.001212 -0.006432 0.006406 5.45395 7.86089 21.97790 -0.003169 0.005689 0.001971 3.44573 5.11130 23.16107 -0.001473 0.000923 -0.003724 3.31722 3.37286 19.40220 -0.012102 0.005289 0.005851 7.05097 0.16101 23.16107 -0.001473 0.000923 -0.003724 6.92245 8.32316 19.40220 -0.012102 0.005289 0.005851 0.93691 1.33962 17.18448 -0.001629 0.002233 -0.001633 5.74826 8.26047 13.36978 0.000765 0.001530 -0.002055 4.54214 6.28991 17.18448 -0.001629 0.002233 -0.001633 2.14302 3.31017 13.36978 0.000765 0.001530 -0.002055 1.84682 0.08850 16.97517 0.008852 -0.001308 0.002486 4.73176 9.44695 13.91286 0.011045 -0.007173 0.001291 5.45205 5.03879 16.97517 0.008852 -0.001308 0.002486 1.12652 4.49666 13.91286 0.011045 -0.007173 0.001291 1.12323 4.61356 16.31471 0.011045 0.001599 -0.000264 5.74182 5.12218 13.91948 0.003062 0.004038 0.000215 4.72846 9.56386 16.31471 0.011045 0.001599 -0.000264 2.13659 0.17188 13.91948 0.003062 0.004038 0.000215 1.47096 6.09555 16.53348 -0.005672 0.000153 0.000306 4.98324 3.83550 13.24173 0.004307 -0.002476 0.000325 5.07620 1.14525 16.53348 -0.005672 0.000153 0.000306 1.37800 8.78580 13.24173 0.004307 -0.002476 0.000325 1.40308 7.89497 15.48214 0.013369 0.001797 0.003662 6.10144 1.99688 13.78978 0.011925 0.004082 0.014172 5.00831 2.94467 15.48214 0.013369 0.001797 0.003662 2.49621 6.94717 13.78978 0.011925 0.004082 0.014172 0.15983 7.03188 15.17259 -0.001990 -0.017614 -0.000297 0.32756 2.37523 14.41829 0.003912 0.003352 0.001231 3.76507 2.08159 15.17259 -0.001990 -0.017614 -0.000297 3.93279 7.32552 14.41829 0.003912 0.003352 0.001231 1.11895 1.17175 19.85074 -0.000726 0.016878 0.004265 1.23754 6.95136 21.67171 -0.009596 -0.010538 -0.001416 4.72418 6.12204 19.85074 -0.000726 0.016878 0.004265 4.84278 2.00107 21.67171 -0.009596 -0.010538 -0.001416 2.09941 0.05590 20.45539 -0.000394 0.007122 0.000796 2.11000 8.20616 21.57219 -0.020498 -0.002095 0.003579 5.70464 5.00620 20.45539 -0.000394 0.007122 0.000796 5.71524 3.25587 21.57219 -0.020498 -0.002095 0.003579 0.97174 4.96556 20.55473 -0.004119 0.001974 -0.003226 1.00141 3.21413 21.55589 0.005975 0.002200 0.002015 4.57697 0.01527 20.55473 -0.004119 0.001974 -0.003226 4.60664 8.16442 21.55589 0.005975 0.002200 0.002015 1.95097 6.10640 19.96839 -0.009356 -0.001331 -0.005612 1.85230 1.96192 21.68987 0.000101 -0.003733 0.001519 5.55620 1.15610 19.96839 -0.009356 -0.001331 -0.005612 5.45753 6.91221 21.68987 0.000101 -0.003733 0.001519 2.72911 5.70524 23.44310 0.004718 0.002330 -0.011553 2.49548 3.15997 18.90006 -0.006878 0.004017 -0.000947 6.33434 0.75494 23.44310 0.004718 0.002330 -0.011553 6.10072 8.11026 18.90006 -0.006878 0.004017 -0.000947 -0.03544 -0.49164 23.87143 -0.013801 0.002809 0.005173 0.50000 7.98221 18.91483 0.002084 -0.004238 -0.003005 3.56980 4.45866 23.87143 -0.013801 0.002809 0.005173 4.10523 3.03192 18.91483 0.002084 -0.004238 -0.003005 ----------------------------------------------------------------------------------- total drift: -0.004670 0.004139 -0.005142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7752446148 eV energy without entropy= -504.7752446127 energy(sigma->0) = -504.77524461 d Force = 0.1698434E-03[ 0.263E-04, 0.313E-03] d Energy = 0.1964178E-03-0.266E-04 d Force =-0.2989107E+01[-0.299E+01,-0.299E+01] d Ewald =-0.2989108E+01 0.615E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1693152E-06 (-0.5643405E-02) number of electron 320.0000006 magnetization augmentation part 24.2937068 magnetization free energy = -0.499463920252E+03 energy without entropy= -0.499463920250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1159634E-03 (-0.1325541E-03) number of electron 320.0000006 magnetization augmentation part 24.2943456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 1.1096 free energy = -0.499464036215E+03 energy without entropy= -0.499464036213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1087204E-04 (-0.3483792E-05) number of electron 320.0000006 magnetization augmentation part 24.2939918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 1.0138 1.8876 free energy = -0.499464025343E+03 energy without entropy= -0.499464025341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2767811E-06 (-0.1793503E-05) number of electron 320.0000006 magnetization augmentation part 24.2939918 magnetization free energy = -0.499464025067E+03 energy without entropy= -0.499464025065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6294 2 -41.6294 3 -44.6041 4 -44.6041 5-100.0720 6 -96.0210 7-100.0720 8 -96.0210 9 -79.8385 10 -75.6882 11 -79.8385 12 -75.6882 13 -80.1728 14 -75.2844 15 -80.1728 16 -75.2844 17 -79.4012 18 -76.1633 19 -79.4012 20 -76.1633 21 -79.7579 22 -75.9301 23 -79.7579 24 -75.9301 25 -78.5507 26 -77.0757 27 -78.5507 28 -77.0757 29 -78.3922 30 -76.6523 31 -78.3922 32 -76.6523 33 -77.5411 34 -77.2762 35 -77.5411 36 -77.2762 37 -80.7439 38 -80.7441 39 -80.7439 40 -80.7441 41 -80.6938 42 -80.5432 43 -80.6938 44 -80.5432 45 -81.6555 46 -79.8868 47 -81.6555 48 -79.8868 49 -42.4854 50 -39.3789 51 -42.4854 52 -39.3789 53 -42.3332 54 -40.4935 55 -42.3332 56 -40.4935 57 -42.2830 58 -39.8281 59 -42.2830 60 -39.8281 61 -41.8277 62 -39.7621 63 -41.8277 64 -39.7621 65 -41.3679 66 -39.7063 67 -41.3679 68 -39.7063 69 -40.0153 70 -40.9984 71 -40.0153 72 -40.9984 73 -43.7503 74 -44.1786 75 -43.7503 76 -44.1786 77 -44.1014 78 -44.1366 79 -44.1014 80 -44.1366 81 -44.0196 82 -44.0762 83 -44.0196 84 -44.0762 85 -43.4356 86 -44.0186 87 -43.4356 88 -44.0186 89 -45.5164 90 -43.2753 91 -45.5164 92 -43.2753 93 -45.4770 94 -43.2333 95 -45.4770 96 -43.2333 E-fermi : -1.7130 XC(G=0): -4.2260 alpha+bet : -3.1374 Fermi energy: -1.7130285001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5189 2.00000 2 -28.5009 2.00000 3 -26.3578 2.00000 4 -26.3488 2.00000 5 -25.7153 2.00000 6 -25.6215 2.00000 7 -25.5142 2.00000 8 -25.4342 2.00000 9 -25.4072 2.00000 10 -25.1793 2.00000 11 -25.0528 2.00000 12 -25.0076 2.00000 13 -24.6115 2.00000 14 -24.6033 2.00000 15 -24.4287 2.00000 16 -24.4065 2.00000 17 -24.3777 2.00000 18 -24.3573 2.00000 19 -24.3148 2.00000 20 -24.3036 2.00000 21 -24.1388 2.00000 22 -24.0344 2.00000 23 -23.3112 2.00000 24 -23.2876 2.00000 25 -23.1249 2.00000 26 -23.1236 2.00000 27 -22.1638 2.00000 28 -22.1635 2.00000 29 -21.8183 2.00000 30 -21.8099 2.00000 31 -21.6100 2.00000 32 -21.5262 2.00000 33 -21.3082 2.00000 34 -21.1963 2.00000 35 -20.3666 2.00000 36 -20.3041 2.00000 37 -20.2809 2.00000 38 -20.2504 2.00000 39 -20.0915 2.00000 40 -20.0161 2.00000 41 -14.8356 2.00000 42 -14.4389 2.00000 43 -14.2223 2.00000 44 -14.1994 2.00000 45 -13.8519 2.00000 46 -13.7250 2.00000 47 -13.4574 2.00000 48 -13.1263 2.00000 49 -12.9543 2.00000 50 -12.8386 2.00000 51 -12.8278 2.00000 52 -12.7950 2.00000 53 -12.5879 2.00000 54 -12.5598 2.00000 55 -12.0626 2.00000 56 -11.8475 2.00000 57 -11.7609 2.00000 58 -11.6194 2.00000 59 -11.5647 2.00000 60 -11.3319 2.00000 61 -11.3013 2.00000 62 -11.2162 2.00000 63 -11.0139 2.00000 64 -10.8252 2.00000 65 -10.8117 2.00000 66 -10.7283 2.00000 67 -10.6814 2.00000 68 -10.6812 2.00000 69 -10.5862 2.00000 70 -10.4567 2.00000 71 -10.4041 2.00000 72 -10.2179 2.00000 73 -10.1629 2.00000 74 -10.0491 2.00000 75 -10.0337 2.00000 76 -10.0143 2.00000 77 -9.9668 2.00000 78 -9.7759 2.00000 79 -9.7450 2.00000 80 -9.7406 2.00000 81 -9.7330 2.00000 82 -9.6101 2.00000 83 -9.5912 2.00000 84 -9.4836 2.00000 85 -9.1715 2.00000 86 -8.8741 2.00000 87 -8.7140 2.00000 88 -8.6897 2.00000 89 -8.5014 2.00000 90 -8.4873 2.00000 91 -8.4804 2.00000 92 -8.3538 2.00000 93 -8.3441 2.00000 94 -8.3157 2.00000 95 -8.2005 2.00000 96 -8.1462 2.00000 97 -8.0855 2.00000 98 -8.0707 2.00000 99 -7.9630 2.00000 100 -7.9610 2.00000 101 -7.8991 2.00000 102 -7.8945 2.00000 103 -7.8824 2.00000 104 -7.8309 2.00000 105 -7.8095 2.00000 106 -7.7969 2.00000 107 -7.7406 2.00000 108 -7.7321 2.00000 109 -7.7154 2.00000 110 -7.5126 2.00000 111 -7.4978 2.00000 112 -7.4593 2.00000 113 -7.4383 2.00000 114 -7.3081 2.00000 115 -7.1284 2.00000 116 -6.9334 2.00000 117 -6.8022 2.00000 118 -6.7701 2.00000 119 -6.7502 2.00000 120 -6.7071 2.00000 121 -6.7025 2.00000 122 -6.6686 2.00000 123 -6.4773 2.00000 124 -6.4752 2.00000 125 -6.3311 2.00000 126 -6.3163 2.00000 127 -6.2242 2.00000 128 -6.2188 2.00000 129 -6.1710 2.00000 130 -6.0388 2.00000 131 -6.0294 2.00000 132 -5.9704 2.00000 133 -5.3767 2.00000 134 -5.3005 2.00000 135 -5.2984 2.00000 136 -5.1912 2.00000 137 -5.0197 2.00000 138 -4.9578 2.00000 139 -4.8313 2.00000 140 -4.7533 2.00000 141 -4.4922 2.00000 142 -4.4746 2.00000 143 -4.4162 2.00000 144 -4.2743 2.00000 145 -4.2596 2.00000 146 -4.1405 2.00000 147 -3.9200 2.00000 148 -3.8951 2.00000 149 -3.8038 2.00000 150 -3.7903 2.00000 151 -3.6934 2.00000 152 -3.6683 2.00000 153 -3.5651 2.00000 154 -3.4242 2.00000 155 -2.4558 2.00000 156 -2.3947 2.00000 157 -2.2369 2.00000 158 -2.1351 2.00000 159 -1.9391 2.00000 160 -1.9126 2.00000 161 -1.5165 0.00000 162 -0.3097 0.00000 163 -0.0038 0.00000 164 0.3544 0.00000 165 1.0450 0.00000 166 1.2586 0.00000 167 1.4954 0.00000 168 1.8561 0.00000 169 1.9623 0.00000 170 1.9776 0.00000 171 2.0012 0.00000 172 2.2337 0.00000 173 2.4586 0.00000 174 2.5265 0.00000 175 2.6950 0.00000 176 2.7754 0.00000 177 2.8644 0.00000 178 2.9630 0.00000 179 3.0003 0.00000 180 3.0118 0.00000 181 3.0173 0.00000 182 3.1777 0.00000 183 3.1844 0.00000 184 3.2875 0.00000 185 3.3567 0.00000 186 3.4989 0.00000 187 3.5749 0.00000 188 3.7638 0.00000 189 3.7760 0.00000 190 3.7882 0.00000 191 3.8163 0.00000 192 3.9542 0.00000 193 4.1316 0.00000 194 4.1333 0.00000 195 4.1567 0.00000 196 4.2241 0.00000 197 4.3017 0.00000 198 4.4794 0.00000 199 4.5461 0.00000 200 4.6334 0.00000 201 4.7214 0.00000 202 4.9668 0.00000 203 4.9744 0.00000 204 5.0494 0.00000 205 5.1809 0.00000 206 5.2393 0.00000 207 5.2890 0.00000 208 5.3014 0.00000 209 5.3502 0.00000 210 5.3540 0.00000 211 5.4865 0.00000 212 5.5025 0.00000 213 5.5691 0.00000 214 5.5953 0.00000 215 5.6575 0.00000 216 5.6802 0.00000 217 5.7292 0.00000 218 5.7938 0.00000 219 5.8325 0.00000 220 5.8853 0.00000 221 5.9019 0.00000 222 5.9701 0.00000 223 5.9875 0.00000 224 6.0622 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5122 2.00000 2 -28.5032 2.00000 3 -26.3551 2.00000 4 -26.3506 2.00000 5 -25.6968 2.00000 6 -25.6518 2.00000 7 -25.4911 2.00000 8 -25.4528 2.00000 9 -25.3616 2.00000 10 -25.2481 2.00000 11 -25.0462 2.00000 12 -25.0246 2.00000 13 -24.6663 2.00000 14 -24.6536 2.00000 15 -24.4246 2.00000 16 -24.4218 2.00000 17 -24.4115 2.00000 18 -24.4095 2.00000 19 -24.2047 2.00000 20 -24.1720 2.00000 21 -24.1155 2.00000 22 -24.0372 2.00000 23 -23.3064 2.00000 24 -23.2945 2.00000 25 -23.1248 2.00000 26 -23.1241 2.00000 27 -22.1607 2.00000 28 -22.1603 2.00000 29 -21.8465 2.00000 30 -21.8454 2.00000 31 -21.5652 2.00000 32 -21.5228 2.00000 33 -21.2714 2.00000 34 -21.2188 2.00000 35 -20.3486 2.00000 36 -20.3117 2.00000 37 -20.2845 2.00000 38 -20.2747 2.00000 39 -20.0668 2.00000 40 -20.0293 2.00000 41 -14.8099 2.00000 42 -14.6336 2.00000 43 -14.2170 2.00000 44 -14.2050 2.00000 45 -13.8570 2.00000 46 -13.7776 2.00000 47 -13.3136 2.00000 48 -13.2613 2.00000 49 -13.0793 2.00000 50 -13.0139 2.00000 51 -12.7707 2.00000 52 -12.7412 2.00000 53 -12.5615 2.00000 54 -12.4957 2.00000 55 -11.9738 2.00000 56 -11.9193 2.00000 57 -11.5878 2.00000 58 -11.5133 2.00000 59 -11.4735 2.00000 60 -11.2772 2.00000 61 -11.2497 2.00000 62 -11.2169 2.00000 63 -10.9682 2.00000 64 -10.8497 2.00000 65 -10.8143 2.00000 66 -10.7630 2.00000 67 -10.7164 2.00000 68 -10.6382 2.00000 69 -10.5723 2.00000 70 -10.4779 2.00000 71 -10.2829 2.00000 72 -10.2098 2.00000 73 -10.1056 2.00000 74 -10.0663 2.00000 75 -10.0301 2.00000 76 -9.9861 2.00000 77 -9.9618 2.00000 78 -9.9565 2.00000 79 -9.7691 2.00000 80 -9.7526 2.00000 81 -9.6799 2.00000 82 -9.5737 2.00000 83 -9.5564 2.00000 84 -9.4576 2.00000 85 -9.1195 2.00000 86 -8.8778 2.00000 87 -8.8023 2.00000 88 -8.7071 2.00000 89 -8.5695 2.00000 90 -8.5460 2.00000 91 -8.3914 2.00000 92 -8.3622 2.00000 93 -8.3113 2.00000 94 -8.2782 2.00000 95 -8.1962 2.00000 96 -8.1157 2.00000 97 -8.0888 2.00000 98 -8.0732 2.00000 99 -8.0475 2.00000 100 -8.0250 2.00000 101 -8.0042 2.00000 102 -7.9655 2.00000 103 -7.9221 2.00000 104 -7.8201 2.00000 105 -7.8031 2.00000 106 -7.7515 2.00000 107 -7.7285 2.00000 108 -7.6970 2.00000 109 -7.6475 2.00000 110 -7.5233 2.00000 111 -7.4836 2.00000 112 -7.4751 2.00000 113 -7.4365 2.00000 114 -7.4280 2.00000 115 -7.0684 2.00000 116 -7.0267 2.00000 117 -6.8257 2.00000 118 -6.8103 2.00000 119 -6.7231 2.00000 120 -6.7045 2.00000 121 -6.6689 2.00000 122 -6.6217 2.00000 123 -6.4092 2.00000 124 -6.3974 2.00000 125 -6.3374 2.00000 126 -6.3254 2.00000 127 -6.2789 2.00000 128 -6.1938 2.00000 129 -6.1697 2.00000 130 -6.1559 2.00000 131 -6.0852 2.00000 132 -6.0620 2.00000 133 -5.3734 2.00000 134 -5.3390 2.00000 135 -5.2904 2.00000 136 -5.2041 2.00000 137 -4.9960 2.00000 138 -4.9597 2.00000 139 -4.8158 2.00000 140 -4.7839 2.00000 141 -4.4908 2.00000 142 -4.4855 2.00000 143 -4.3586 2.00000 144 -4.3030 2.00000 145 -4.2641 2.00000 146 -4.2168 2.00000 147 -3.9346 2.00000 148 -3.9271 2.00000 149 -3.7754 2.00000 150 -3.7643 2.00000 151 -3.6928 2.00000 152 -3.6900 2.00000 153 -3.5190 2.00000 154 -3.4492 2.00000 155 -2.4265 2.00000 156 -2.3976 2.00000 157 -2.2078 2.00000 158 -2.1574 2.00000 159 -1.9398 2.00000 160 -1.9273 2.00000 161 -1.1697 0.00000 162 -0.4576 0.00000 163 0.3413 0.00000 164 0.4191 0.00000 165 0.7651 0.00000 166 1.1555 0.00000 167 1.5263 0.00000 168 1.6118 0.00000 169 1.7962 0.00000 170 1.8656 0.00000 171 2.1916 0.00000 172 2.3565 0.00000 173 2.4709 0.00000 174 2.4929 0.00000 175 2.5988 0.00000 176 2.7387 0.00000 177 2.7757 0.00000 178 2.9324 0.00000 179 3.0784 0.00000 180 3.0978 0.00000 181 3.1459 0.00000 182 3.1659 0.00000 183 3.3105 0.00000 184 3.3842 0.00000 185 3.3888 0.00000 186 3.4990 0.00000 187 3.5414 0.00000 188 3.7166 0.00000 189 3.7795 0.00000 190 3.8454 0.00000 191 3.9129 0.00000 192 4.0583 0.00000 193 4.1885 0.00000 194 4.2475 0.00000 195 4.2971 0.00000 196 4.3762 0.00000 197 4.4826 0.00000 198 4.5264 0.00000 199 4.6423 0.00000 200 4.6542 0.00000 201 4.8252 0.00000 202 4.8292 0.00000 203 4.8978 0.00000 204 4.9891 0.00000 205 5.0138 0.00000 206 5.1287 0.00000 207 5.1635 0.00000 208 5.2218 0.00000 209 5.3063 0.00000 210 5.4169 0.00000 211 5.4313 0.00000 212 5.5289 0.00000 213 5.5448 0.00000 214 5.5575 0.00000 215 5.6650 0.00000 216 5.6725 0.00000 217 5.7535 0.00000 218 5.7929 0.00000 219 5.8141 0.00000 220 5.8497 0.00000 221 5.9138 0.00000 222 5.9423 0.00000 223 6.0168 0.00000 224 6.0348 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5099 2.00000 2 -28.5099 2.00000 3 -26.3532 2.00000 4 -26.3532 2.00000 5 -25.6629 2.00000 6 -25.6629 2.00000 7 -25.5312 2.00000 8 -25.5312 2.00000 9 -25.2110 2.00000 10 -25.2110 2.00000 11 -25.0665 2.00000 12 -25.0665 2.00000 13 -24.6057 2.00000 14 -24.6057 2.00000 15 -24.4177 2.00000 16 -24.4177 2.00000 17 -24.3670 2.00000 18 -24.3670 2.00000 19 -24.3100 2.00000 20 -24.3100 2.00000 21 -24.0820 2.00000 22 -24.0820 2.00000 23 -23.2998 2.00000 24 -23.2998 2.00000 25 -23.1244 2.00000 26 -23.1244 2.00000 27 -22.1637 2.00000 28 -22.1637 2.00000 29 -21.8155 2.00000 30 -21.8155 2.00000 31 -21.5658 2.00000 32 -21.5658 2.00000 33 -21.2567 2.00000 34 -21.2567 2.00000 35 -20.3313 2.00000 36 -20.3313 2.00000 37 -20.2647 2.00000 38 -20.2647 2.00000 39 -20.0550 2.00000 40 -20.0550 2.00000 41 -14.6896 2.00000 42 -14.6896 2.00000 43 -14.2113 2.00000 44 -14.2113 2.00000 45 -13.6153 2.00000 46 -13.6153 2.00000 47 -13.4254 2.00000 48 -13.4254 2.00000 49 -12.8994 2.00000 50 -12.8994 2.00000 51 -12.8138 2.00000 52 -12.8138 2.00000 53 -12.6143 2.00000 54 -12.6143 2.00000 55 -11.9046 2.00000 56 -11.9046 2.00000 57 -11.6306 2.00000 58 -11.6306 2.00000 59 -11.4753 2.00000 60 -11.4753 2.00000 61 -11.2824 2.00000 62 -11.2824 2.00000 63 -10.8983 2.00000 64 -10.8983 2.00000 65 -10.7678 2.00000 66 -10.7678 2.00000 67 -10.7397 2.00000 68 -10.7397 2.00000 69 -10.5719 2.00000 70 -10.5719 2.00000 71 -10.2777 2.00000 72 -10.2777 2.00000 73 -10.0838 2.00000 74 -10.0838 2.00000 75 -10.0157 2.00000 76 -10.0157 2.00000 77 -9.8278 2.00000 78 -9.8278 2.00000 79 -9.7195 2.00000 80 -9.7195 2.00000 81 -9.6974 2.00000 82 -9.6974 2.00000 83 -9.5740 2.00000 84 -9.5740 2.00000 85 -8.9906 2.00000 86 -8.9906 2.00000 87 -8.6974 2.00000 88 -8.6974 2.00000 89 -8.5107 2.00000 90 -8.5107 2.00000 91 -8.4427 2.00000 92 -8.4427 2.00000 93 -8.3235 2.00000 94 -8.3235 2.00000 95 -8.1416 2.00000 96 -8.1416 2.00000 97 -8.0764 2.00000 98 -8.0764 2.00000 99 -8.0105 2.00000 100 -8.0105 2.00000 101 -7.9383 2.00000 102 -7.9383 2.00000 103 -7.8404 2.00000 104 -7.8404 2.00000 105 -7.7481 2.00000 106 -7.7481 2.00000 107 -7.7230 2.00000 108 -7.7230 2.00000 109 -7.5558 2.00000 110 -7.5558 2.00000 111 -7.4699 2.00000 112 -7.4699 2.00000 113 -7.4316 2.00000 114 -7.4316 2.00000 115 -7.0798 2.00000 116 -7.0798 2.00000 117 -6.8690 2.00000 118 -6.8690 2.00000 119 -6.6995 2.00000 120 -6.6995 2.00000 121 -6.6669 2.00000 122 -6.6669 2.00000 123 -6.4322 2.00000 124 -6.4322 2.00000 125 -6.2992 2.00000 126 -6.2992 2.00000 127 -6.1987 2.00000 128 -6.1987 2.00000 129 -6.1440 2.00000 130 -6.1440 2.00000 131 -6.0065 2.00000 132 -6.0065 2.00000 133 -5.3147 2.00000 134 -5.3147 2.00000 135 -5.2363 2.00000 136 -5.2363 2.00000 137 -5.0039 2.00000 138 -5.0039 2.00000 139 -4.7864 2.00000 140 -4.7864 2.00000 141 -4.4721 2.00000 142 -4.4721 2.00000 143 -4.3202 2.00000 144 -4.3202 2.00000 145 -4.2487 2.00000 146 -4.2487 2.00000 147 -3.9245 2.00000 148 -3.9245 2.00000 149 -3.7653 2.00000 150 -3.7653 2.00000 151 -3.7099 2.00000 152 -3.7099 2.00000 153 -3.4874 2.00000 154 -3.4874 2.00000 155 -2.4167 2.00000 156 -2.4167 2.00000 157 -2.1856 2.00000 158 -2.1856 2.00000 159 -1.9318 2.00000 160 -1.9318 2.00000 161 -1.0967 0.00000 162 -1.0967 0.00000 163 0.4100 0.00000 164 0.4100 0.00000 165 1.2324 0.00000 166 1.2324 0.00000 167 1.5814 0.00000 168 1.5814 0.00000 169 1.8930 0.00000 170 1.8930 0.00000 171 2.1602 0.00000 172 2.1602 0.00000 173 2.4756 0.00000 174 2.4756 0.00000 175 2.6643 0.00000 176 2.6643 0.00000 177 2.9090 0.00000 178 2.9090 0.00000 179 3.0269 0.00000 180 3.0269 0.00000 181 3.1141 0.00000 182 3.1141 0.00000 183 3.2466 0.00000 184 3.2466 0.00000 185 3.4076 0.00000 186 3.4076 0.00000 187 3.6079 0.00000 188 3.6079 0.00000 189 3.7675 0.00000 190 3.7675 0.00000 191 3.9487 0.00000 192 3.9487 0.00000 193 4.2916 0.00000 194 4.2916 0.00000 195 4.4215 0.00000 196 4.4215 0.00000 197 4.5058 0.00000 198 4.5058 0.00000 199 4.6128 0.00000 200 4.6128 0.00000 201 4.7690 0.00000 202 4.7690 0.00000 203 4.9559 0.00000 204 4.9559 0.00000 205 5.0143 0.00000 206 5.0143 0.00000 207 5.1975 0.00000 208 5.1975 0.00000 209 5.2197 0.00000 210 5.2197 0.00000 211 5.4499 0.00000 212 5.4499 0.00000 213 5.5484 0.00000 214 5.5484 0.00000 215 5.6333 0.00000 216 5.6333 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.8424 0.00000 220 5.8424 0.00000 221 5.9306 0.00000 222 5.9306 0.00000 223 5.9753 0.00000 224 5.9753 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5079 2.00000 2 -28.5075 2.00000 3 -26.3540 2.00000 4 -26.3516 2.00000 5 -25.6586 2.00000 6 -25.6422 2.00000 7 -25.5561 2.00000 8 -25.5456 2.00000 9 -25.2105 2.00000 10 -25.1875 2.00000 11 -25.0893 2.00000 12 -25.0778 2.00000 13 -24.6707 2.00000 14 -24.6680 2.00000 15 -24.4208 2.00000 16 -24.4174 2.00000 17 -24.4159 2.00000 18 -24.4082 2.00000 19 -24.1908 2.00000 20 -24.1904 2.00000 21 -24.0718 2.00000 22 -24.0681 2.00000 23 -23.3073 2.00000 24 -23.2931 2.00000 25 -23.1260 2.00000 26 -23.1237 2.00000 27 -22.1628 2.00000 28 -22.1583 2.00000 29 -21.8540 2.00000 30 -21.8433 2.00000 31 -21.5527 2.00000 32 -21.5211 2.00000 33 -21.2766 2.00000 34 -21.2222 2.00000 35 -20.3498 2.00000 36 -20.3139 2.00000 37 -20.2794 2.00000 38 -20.2763 2.00000 39 -20.0732 2.00000 40 -20.0228 2.00000 41 -14.7641 2.00000 42 -14.7151 2.00000 43 -14.2203 2.00000 44 -14.2025 2.00000 45 -13.7286 2.00000 46 -13.7146 2.00000 47 -13.4075 2.00000 48 -13.3466 2.00000 49 -13.0785 2.00000 50 -13.0374 2.00000 51 -12.8026 2.00000 52 -12.7282 2.00000 53 -12.5429 2.00000 54 -12.5320 2.00000 55 -11.8525 2.00000 56 -11.7657 2.00000 57 -11.6718 2.00000 58 -11.6439 2.00000 59 -11.4384 2.00000 60 -11.3154 2.00000 61 -11.2899 2.00000 62 -11.1292 2.00000 63 -10.9673 2.00000 64 -10.8722 2.00000 65 -10.8023 2.00000 66 -10.7892 2.00000 67 -10.7313 2.00000 68 -10.6578 2.00000 69 -10.5972 2.00000 70 -10.4474 2.00000 71 -10.2286 2.00000 72 -10.2171 2.00000 73 -10.0761 2.00000 74 -10.0733 2.00000 75 -10.0219 2.00000 76 -9.9813 2.00000 77 -9.9681 2.00000 78 -9.9290 2.00000 79 -9.7300 2.00000 80 -9.6798 2.00000 81 -9.6729 2.00000 82 -9.6700 2.00000 83 -9.5520 2.00000 84 -9.5328 2.00000 85 -9.0700 2.00000 86 -9.0153 2.00000 87 -8.7487 2.00000 88 -8.7342 2.00000 89 -8.6133 2.00000 90 -8.5563 2.00000 91 -8.3927 2.00000 92 -8.3722 2.00000 93 -8.2866 2.00000 94 -8.2737 2.00000 95 -8.1598 2.00000 96 -8.1567 2.00000 97 -8.0998 2.00000 98 -8.0858 2.00000 99 -8.0360 2.00000 100 -8.0329 2.00000 101 -7.9752 2.00000 102 -7.9621 2.00000 103 -7.8781 2.00000 104 -7.8406 2.00000 105 -7.7692 2.00000 106 -7.7435 2.00000 107 -7.6602 2.00000 108 -7.6505 2.00000 109 -7.5725 2.00000 110 -7.5466 2.00000 111 -7.5421 2.00000 112 -7.4533 2.00000 113 -7.4347 2.00000 114 -7.3868 2.00000 115 -7.1676 2.00000 116 -7.0302 2.00000 117 -6.9703 2.00000 118 -6.7535 2.00000 119 -6.7246 2.00000 120 -6.7103 2.00000 121 -6.6555 2.00000 122 -6.6452 2.00000 123 -6.4536 2.00000 124 -6.3749 2.00000 125 -6.3439 2.00000 126 -6.2728 2.00000 127 -6.2539 2.00000 128 -6.2144 2.00000 129 -6.1717 2.00000 130 -6.1583 2.00000 131 -6.0750 2.00000 132 -6.0634 2.00000 133 -5.3984 2.00000 134 -5.3173 2.00000 135 -5.2818 2.00000 136 -5.1794 2.00000 137 -5.0054 2.00000 138 -4.9315 2.00000 139 -4.8248 2.00000 140 -4.8213 2.00000 141 -4.5234 2.00000 142 -4.4130 2.00000 143 -4.3776 2.00000 144 -4.3229 2.00000 145 -4.2422 2.00000 146 -4.2237 2.00000 147 -3.9356 2.00000 148 -3.9200 2.00000 149 -3.8197 2.00000 150 -3.7341 2.00000 151 -3.7031 2.00000 152 -3.7022 2.00000 153 -3.4986 2.00000 154 -3.4479 2.00000 155 -2.4361 2.00000 156 -2.3971 2.00000 157 -2.2157 2.00000 158 -2.1442 2.00000 159 -1.9399 2.00000 160 -1.9228 2.00000 161 -0.9068 0.00000 162 -0.7524 0.00000 163 0.2065 0.00000 164 0.3182 0.00000 165 0.9179 0.00000 166 1.0858 0.00000 167 1.5565 0.00000 168 1.6907 0.00000 169 2.0596 0.00000 170 2.1028 0.00000 171 2.1131 0.00000 172 2.3023 0.00000 173 2.4942 0.00000 174 2.5561 0.00000 175 2.6531 0.00000 176 2.6851 0.00000 177 2.8519 0.00000 178 2.9284 0.00000 179 2.9993 0.00000 180 3.1219 0.00000 181 3.1504 0.00000 182 3.1812 0.00000 183 3.2492 0.00000 184 3.2733 0.00000 185 3.3483 0.00000 186 3.4364 0.00000 187 3.6055 0.00000 188 3.6356 0.00000 189 3.7228 0.00000 190 3.7329 0.00000 191 3.9017 0.00000 192 3.9351 0.00000 193 4.1784 0.00000 194 4.1881 0.00000 195 4.3465 0.00000 196 4.4060 0.00000 197 4.4997 0.00000 198 4.5084 0.00000 199 4.6749 0.00000 200 4.7009 0.00000 201 4.8068 0.00000 202 4.8688 0.00000 203 4.8717 0.00000 204 4.9952 0.00000 205 5.0182 0.00000 206 5.0231 0.00000 207 5.0644 0.00000 208 5.2109 0.00000 209 5.2659 0.00000 210 5.3747 0.00000 211 5.4116 0.00000 212 5.5074 0.00000 213 5.6033 0.00000 214 5.6127 0.00000 215 5.6655 0.00000 216 5.6759 0.00000 217 5.7056 0.00000 218 5.7413 0.00000 219 5.7871 0.00000 220 5.8454 0.00000 221 5.8944 0.00000 222 5.8944 0.00000 223 5.9461 0.00000 224 6.0227 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.911 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.347 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289188 Edisp (eV): -5.31160 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78689.97491 79080.60278-85600.52052 -393.74037 385.47442 322.66602 Hartree 83466.56970 83803.43682-77840.85883 -201.31201 188.48360 187.85668 E(xc) -1470.72481 -1470.13819 -1473.83086 -0.92473 1.02906 0.87996 Local ************************159075.90568 558.96284 -534.90523 -483.66965 n-local -842.92622 -835.63852 -856.97343 -3.02724 0.74368 1.03558 augment 207.08722 208.89512 220.00168 2.30474 -2.52980 -1.64680 Kinetic 6067.58601 6080.47615 6266.38795 38.14697 -37.94368 -28.24606 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70692 -6.44120 -5.83264 0.07894 -0.13083 -0.00897 ------------------------------------------------------------------------------------- Total 3.14067 1.19340 -2.98233 0.48914 0.22122 -1.13324 in kB 2.71104 1.03014 -2.57435 0.42222 0.19096 -0.97821 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.330E+01 0.152E+01 0.145E+03 -.273E+01 -.995E+00 -.146E+03 -.568E+00 -.547E+00 0.150E+01 -.296E-03 0.325E-04 -.102E-02 0.330E+01 0.152E+01 0.145E+03 -.273E+01 -.995E+00 -.146E+03 -.568E+00 -.547E+00 0.150E+01 -.296E-03 0.325E-04 -.102E-02 -.135E+00 0.669E+00 -.279E+03 -.116E+00 -.128E+01 0.278E+03 0.248E+00 0.619E+00 0.110E+01 -.171E-03 -.933E-04 -.196E-04 -.135E+00 0.669E+00 -.279E+03 -.116E+00 -.128E+01 0.278E+03 0.248E+00 0.619E+00 0.110E+01 -.171E-03 -.933E-04 -.196E-04 -.905E+01 -.677E+01 -.289E+03 0.776E+01 0.831E+01 0.283E+03 0.129E+01 -.154E+01 0.592E+01 0.605E-03 -.821E-03 -.206E-03 0.505E+01 0.169E+01 0.992E+03 -.628E+01 -.463E+01 -.998E+03 0.123E+01 0.291E+01 0.614E+01 0.297E-02 -.135E-03 -.382E-02 -.905E+01 -.677E+01 -.289E+03 0.776E+01 0.831E+01 0.283E+03 0.129E+01 -.154E+01 0.592E+01 0.605E-03 -.821E-03 -.206E-03 0.505E+01 0.169E+01 0.992E+03 -.628E+01 -.463E+01 -.998E+03 0.123E+01 0.291E+01 0.614E+01 0.297E-02 -.135E-03 -.382E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.992E+01 0.118E-02 -.461E-03 -.384E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.886E-03 0.288E-02 -.285E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.992E+01 0.118E-02 -.461E-03 -.384E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.187E+02 -.886E-03 0.288E-02 -.285E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.189E+01 -.109E+02 -.304E+02 0.463E-03 0.273E-03 0.907E-03 -.150E+02 0.234E+03 0.125E+04 0.180E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 0.121E-02 -.609E-02 -.728E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.189E+01 -.109E+02 -.304E+02 0.463E-03 0.273E-03 0.907E-03 -.150E+02 0.234E+03 0.125E+04 0.180E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 0.121E-02 -.609E-02 -.728E-02 0.701E+01 -.202E+03 0.351E+02 -.923E+01 0.243E+03 -.660E+02 0.220E+01 -.409E+02 0.308E+02 0.146E-03 0.119E-03 -.697E-03 0.604E+02 0.979E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.132E+02 -.294E+02 -.280E-03 -.131E-02 0.304E-03 0.701E+01 -.202E+03 0.351E+02 -.923E+01 0.243E+03 -.660E+02 0.220E+01 -.409E+02 0.308E+02 0.146E-03 0.119E-03 -.697E-03 0.604E+02 0.979E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.132E+02 -.294E+02 -.280E-03 -.131E-02 0.304E-03 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.799E+01 -.305E-04 -.114E-03 0.722E-04 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.721E+01 0.243E-02 0.227E-02 -.346E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.799E+01 -.305E-04 -.114E-03 0.722E-04 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.721E+01 0.243E-02 0.227E-02 -.346E-02 -.488E+01 -.159E+02 0.194E+03 -.107E+02 0.968E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 -.888E-04 0.578E-03 -.164E-02 0.157E+02 0.298E+02 0.595E+03 -.665E+01 -.410E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.424E-03 0.340E-04 -.285E-02 -.488E+01 -.159E+02 0.194E+03 -.107E+02 0.968E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 -.888E-04 0.578E-03 -.164E-02 0.157E+02 0.298E+02 0.595E+03 -.665E+01 -.410E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.424E-03 0.340E-04 -.285E-02 -.375E+02 0.404E+02 0.944E+02 0.734E+02 -.499E+02 -.753E+02 -.359E+02 0.946E+01 -.191E+02 -.336E-03 -.178E-02 -.228E-02 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.617E+02 -.718E+03 0.226E+02 -.697E+01 -.120E+02 0.345E-03 -.370E-03 -.326E-02 -.375E+02 0.404E+02 0.944E+02 0.734E+02 -.499E+02 -.753E+02 -.359E+02 0.946E+01 -.191E+02 -.336E-03 -.178E-02 -.228E-02 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.617E+02 -.718E+03 0.226E+02 -.697E+01 -.120E+02 0.345E-03 -.370E-03 -.326E-02 0.553E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.138E+03 0.204E+02 -.891E+01 -.314E+02 0.192E-03 0.279E-03 -.280E-02 -.581E+02 -.907E+01 0.521E+03 0.445E+02 -.393E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.229E-03 0.575E-03 -.327E-02 0.553E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.138E+03 0.204E+02 -.891E+01 -.314E+02 0.192E-03 0.279E-03 -.280E-02 -.581E+02 -.907E+01 0.521E+03 0.445E+02 -.393E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.229E-03 0.575E-03 -.327E-02 0.330E+01 -.736E+01 -.755E+03 -.210E+02 0.901E+01 0.783E+03 0.177E+02 -.165E+01 -.281E+02 0.561E-03 0.427E-03 -.103E-03 0.318E+02 0.753E+01 -.108E+04 -.527E+02 0.892E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 0.445E-03 -.603E-03 -.135E-03 0.330E+01 -.736E+01 -.755E+03 -.210E+02 0.901E+01 0.783E+03 0.177E+02 -.165E+01 -.281E+02 0.561E-03 0.427E-03 -.103E-03 0.318E+02 0.753E+01 -.108E+04 -.527E+02 0.892E+01 0.111E+04 0.208E+02 -.164E+02 -.277E+02 0.445E-03 -.603E-03 -.135E-03 0.261E+01 0.105E+01 -.787E+03 0.139E+02 0.154E+01 0.814E+03 -.165E+02 -.257E+01 -.268E+02 -.531E-03 -.423E-03 0.380E-03 -.335E+02 0.100E+02 -.108E+04 0.556E+02 0.714E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.483E-03 0.878E-03 -.217E-03 0.261E+01 0.105E+01 -.787E+03 0.139E+02 0.154E+01 0.814E+03 -.165E+02 -.257E+01 -.268E+02 -.531E-03 -.423E-03 0.380E-03 -.335E+02 0.100E+02 -.108E+04 0.556E+02 0.714E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.483E-03 0.878E-03 -.217E-03 -.300E+02 -.333E+02 -.110E+04 0.551E+02 0.387E+02 0.107E+04 -.251E+02 -.545E+01 0.335E+02 -.987E-03 0.379E-03 -.468E-03 0.639E+01 -.936E+01 -.395E+03 -.515E+01 0.249E+02 0.419E+03 -.125E+01 -.155E+02 -.246E+02 -.623E-03 -.715E-03 0.710E-03 -.300E+02 -.333E+02 -.110E+04 0.551E+02 0.387E+02 0.107E+04 -.251E+02 -.545E+01 0.335E+02 -.987E-03 0.379E-03 -.468E-03 0.639E+01 -.936E+01 -.395E+03 -.515E+01 0.249E+02 0.419E+03 -.125E+01 -.155E+02 -.246E+02 -.623E-03 -.715E-03 0.710E-03 0.908E+01 -.535E+02 -.245E+02 -.107E+02 0.600E+02 0.296E+02 0.166E+01 -.642E+01 -.507E+01 -.698E-04 0.260E-03 -.372E-04 0.129E+01 0.121E+02 0.173E+03 0.444E+00 -.150E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.229E-03 0.289E-03 -.222E-03 0.908E+01 -.535E+02 -.245E+02 -.107E+02 0.600E+02 0.296E+02 0.166E+01 -.642E+01 -.507E+01 -.698E-04 0.260E-03 -.372E-04 0.129E+01 0.121E+02 0.173E+03 0.444E+00 -.150E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.229E-03 0.289E-03 -.222E-03 -.500E+02 0.313E+02 -.388E+01 0.563E+02 -.357E+02 0.712E+01 -.620E+01 0.444E+01 -.321E+01 0.101E-03 -.184E-04 -.195E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 0.122E-03 -.267E-03 -.390E-03 -.500E+02 0.313E+02 -.388E+01 0.563E+02 -.357E+02 0.712E+01 -.620E+01 0.444E+01 -.321E+01 0.101E-03 -.184E-04 -.195E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 0.122E-03 -.267E-03 -.390E-03 0.567E+02 0.511E+02 0.551E+02 -.628E+02 -.561E+02 -.577E+02 0.611E+01 0.504E+01 0.267E+01 0.181E-03 0.925E-05 -.381E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.258E+00 0.621E-04 -.807E-04 -.442E-03 0.567E+02 0.511E+02 0.551E+02 -.628E+02 -.561E+02 -.577E+02 0.611E+01 0.504E+01 0.267E+01 0.181E-03 0.925E-05 -.381E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.258E+00 0.621E-04 -.807E-04 -.442E-03 0.249E+02 -.581E+02 0.230E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.667E+00 0.106E-03 -.233E-03 -.353E-03 -.862E+01 0.221E+02 0.190E+03 0.921E+01 -.275E+02 -.195E+03 -.572E+00 0.545E+01 0.478E+01 0.389E-04 -.411E-03 -.764E-03 0.249E+02 -.581E+02 0.230E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.667E+00 0.106E-03 -.233E-03 -.353E-03 -.862E+01 0.221E+02 0.190E+03 0.921E+01 -.275E+02 -.195E+03 -.572E+00 0.545E+01 0.478E+01 0.389E-04 -.411E-03 -.764E-03 -.678E+02 -.199E+02 0.749E+02 0.750E+02 0.214E+02 -.780E+02 -.719E+01 -.152E+01 0.317E+01 0.159E-03 0.207E-04 -.617E-03 0.118E+01 -.229E+01 0.162E+03 -.454E+01 0.282E+01 -.167E+03 0.340E+01 -.524E+00 0.469E+01 -.875E-04 0.129E-03 -.691E-03 -.678E+02 -.199E+02 0.749E+02 0.750E+02 0.214E+02 -.780E+02 -.719E+01 -.152E+01 0.317E+01 0.159E-03 0.207E-04 -.617E-03 0.118E+01 -.229E+01 0.162E+03 -.454E+01 0.282E+01 -.167E+03 0.340E+01 -.524E+00 0.469E+01 -.875E-04 0.129E-03 -.691E-03 0.299E+02 0.263E+02 0.823E+02 -.321E+02 -.302E+02 -.862E+02 0.218E+01 0.382E+01 0.385E+01 -.665E-04 -.469E-04 -.561E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.928E-04 0.136E-03 -.530E-03 0.299E+02 0.263E+02 0.823E+02 -.321E+02 -.302E+02 -.862E+02 0.218E+01 0.382E+01 0.385E+01 -.665E-04 -.469E-04 -.561E-03 -.598E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.928E-04 0.136E-03 -.530E-03 0.306E+01 -.207E+02 -.397E+02 -.424E+01 0.250E+02 0.340E+02 0.119E+01 -.424E+01 0.570E+01 0.816E-04 0.212E-03 -.103E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.295E+00 0.720E+01 0.245E+01 0.237E-04 -.829E-04 -.220E-04 0.306E+01 -.207E+02 -.397E+02 -.424E+01 0.250E+02 0.340E+02 0.119E+01 -.424E+01 0.570E+01 0.816E-04 0.212E-03 -.103E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.699E+02 0.147E+03 0.295E+00 0.720E+01 0.245E+01 0.237E-04 -.829E-04 -.220E-04 -.491E+02 0.135E+02 -.104E+03 0.553E+02 -.175E+02 0.103E+03 -.621E+01 0.396E+01 0.138E+01 0.121E-03 0.637E-04 0.334E-04 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.121E-03 -.241E-04 0.523E-04 -.491E+02 0.135E+02 -.104E+03 0.553E+02 -.175E+02 0.103E+03 -.621E+01 0.396E+01 0.138E+01 0.121E-03 0.637E-04 0.334E-04 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.121E-03 -.241E-04 0.523E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.158E+01 -.542E-04 -.623E-04 0.531E-04 0.523E+02 -.179E+02 -.147E+03 -.589E+02 0.203E+02 0.144E+03 0.652E+01 -.239E+01 0.315E+01 0.126E-03 0.218E-04 0.969E-05 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.158E+01 -.542E-04 -.623E-04 0.531E-04 0.523E+02 -.179E+02 -.147E+03 -.589E+02 0.203E+02 0.144E+03 0.652E+01 -.239E+01 0.315E+01 0.126E-03 0.218E-04 0.969E-05 -.335E+01 -.137E+02 -.491E+02 0.445E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.141E-04 0.527E-04 -.217E-04 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.598E-01 0.745E+01 0.215E+01 0.734E-04 0.112E-03 -.471E-04 -.335E+01 -.137E+02 -.491E+02 0.445E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.141E-04 0.527E-04 -.217E-04 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.598E-01 0.745E+01 0.215E+01 0.734E-04 0.112E-03 -.471E-04 0.608E+02 -.533E+02 -.211E+03 -.669E+02 0.586E+02 0.213E+03 0.616E+01 -.531E+01 -.226E+01 -.983E-04 -.696E-04 0.141E-04 0.385E+02 0.112E+02 -.407E+01 -.452E+02 -.129E+02 0.297E-01 0.664E+01 0.164E+01 0.400E+01 -.181E-03 -.131E-03 0.398E-04 0.608E+02 -.533E+02 -.211E+03 -.669E+02 0.586E+02 0.213E+03 0.616E+01 -.531E+01 -.226E+01 -.983E-04 -.696E-04 0.141E-04 0.385E+02 0.112E+02 -.407E+01 -.452E+02 -.129E+02 0.297E-01 0.664E+01 0.164E+01 0.400E+01 -.181E-03 -.131E-03 0.398E-04 -.126E+02 0.533E+02 -.245E+03 0.139E+02 -.590E+02 0.251E+03 -.128E+01 0.577E+01 -.605E+01 0.531E-04 -.101E-03 0.468E-04 -.331E+02 0.220E+02 -.618E+01 0.395E+02 -.247E+02 0.229E+01 -.634E+01 0.268E+01 0.386E+01 -.325E-04 -.109E-03 0.807E-04 -.126E+02 0.533E+02 -.245E+03 0.139E+02 -.590E+02 0.251E+03 -.128E+01 0.577E+01 -.605E+01 0.531E-04 -.101E-03 0.468E-04 -.331E+02 0.220E+02 -.618E+01 0.395E+02 -.247E+02 0.229E+01 -.634E+01 0.268E+01 0.386E+01 -.325E-04 -.109E-03 0.807E-04 ----------------------------------------------------------------------------------------------- -.286E+01 0.378E+02 0.151E+03 -.178E-12 -.419E-12 0.175E-11 0.284E+01 -.378E+02 -.151E+03 0.112E-01 -.903E-02 -.789E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23161 -0.11765 15.13326 -0.003416 -0.001553 0.005670 3.37363 4.83265 15.13326 -0.003416 -0.001553 0.005670 6.95552 9.13529 21.22886 -0.004497 -0.000154 -0.004020 3.35029 4.18500 21.22886 -0.004497 -0.000154 -0.004020 3.25675 8.19494 19.01014 0.009677 0.001794 -0.012360 3.80704 1.51094 12.62294 0.001730 -0.029880 0.012800 6.86198 3.24464 19.01014 0.009677 0.001794 -0.012360 0.20181 6.46124 12.62294 0.001730 -0.029880 0.012800 0.89526 2.45523 18.78827 0.005595 -0.006911 -0.003418 6.30917 7.39190 12.30351 0.020578 0.010370 0.001898 4.50050 7.40553 18.78827 0.005595 -0.006911 -0.003418 2.70394 2.44161 12.30351 0.020578 0.010370 0.001898 3.34244 8.74801 20.47901 -0.013236 -0.003532 0.009135 3.89351 0.35141 11.77080 0.009108 -0.006485 -0.022435 6.94767 3.79772 20.47901 -0.013236 -0.003532 0.009135 0.28828 5.30171 11.77080 0.009108 -0.006485 -0.022435 3.12418 9.33840 18.13640 -0.022921 -0.005810 -0.001339 3.56474 0.99152 14.09449 0.007992 0.020429 0.006271 6.72941 4.38810 18.13640 -0.022921 -0.005810 -0.001339 -0.04050 5.94181 14.09449 0.007992 0.020429 0.006271 2.09359 7.27660 18.95990 0.009615 0.023724 -0.004683 5.10726 2.28092 12.69690 -0.016387 0.004808 -0.002582 5.69883 2.32630 18.95990 0.009615 0.023724 -0.004683 1.50203 7.23121 12.69690 -0.016387 0.004808 -0.002582 1.11789 0.60110 16.57654 0.008523 -0.002227 -0.002022 5.42162 8.79497 14.20546 -0.001450 0.004881 0.008272 4.72312 5.55139 16.57654 0.008523 -0.002227 -0.002022 1.81639 3.84467 14.20546 -0.001450 0.004881 0.008272 1.84828 5.18559 16.62816 0.005311 0.000253 0.008246 4.89108 4.59350 13.89123 0.006712 0.005738 -0.006069 5.45352 0.23529 16.62816 0.005311 0.000253 0.008246 1.28584 9.54380 13.89123 0.006712 0.005738 -0.006069 0.51833 7.71252 15.87683 0.000663 -0.002800 0.000272 6.70842 1.89150 14.62878 -0.002754 -0.006908 -0.006364 4.12356 2.76223 15.87683 0.000663 -0.002800 0.000272 3.10319 6.84179 14.62878 -0.002754 -0.006908 -0.006364 1.27645 0.58323 20.65145 0.001226 -0.012369 -0.000834 1.26730 7.88847 22.00398 -0.003254 0.004472 -0.003435 4.88169 5.53353 20.65145 0.001226 -0.012369 -0.000834 4.87253 2.93817 22.00398 -0.003254 0.004472 -0.003435 1.78125 5.50765 20.77939 -0.002032 -0.001853 0.002033 1.84839 2.91083 21.97786 0.003939 -0.001688 0.003744 5.38648 0.55735 20.77939 -0.002032 -0.001853 0.002033 5.45362 7.86112 21.97786 0.003939 -0.001688 0.003744 3.44555 5.11149 23.16095 -0.002693 0.001871 -0.003897 3.31708 3.37338 19.40207 -0.010303 0.001235 -0.000657 7.05079 0.16120 23.16095 -0.002693 0.001871 -0.003897 6.92231 8.32368 19.40207 -0.010303 0.001235 -0.000657 0.93702 1.33955 17.18441 -0.003127 0.008229 0.003107 5.74858 8.26056 13.36991 0.000199 0.001109 -0.005734 4.54225 6.28985 17.18441 -0.003127 0.008229 0.003107 2.14335 3.31027 13.36991 0.000199 0.001109 -0.005734 1.84728 0.08867 16.97521 0.002015 0.002952 -0.000993 4.73199 9.44705 13.91301 0.010349 -0.006663 -0.000521 5.45251 5.03896 16.97521 0.002015 0.002952 -0.000993 1.12676 4.49675 13.91301 0.010349 -0.006663 -0.000521 1.12363 4.61325 16.31410 -0.000839 -0.007244 -0.004611 5.74221 5.12220 13.91957 0.002552 0.004195 0.000711 4.72887 9.56355 16.31410 -0.000839 -0.007244 -0.004611 2.13698 0.17191 13.91957 0.002552 0.004195 0.000711 1.47085 6.09515 16.53395 -0.002067 -0.008429 0.001121 4.98371 3.83560 13.24186 0.004216 -0.002585 -0.000810 5.07608 1.14485 16.53395 -0.002067 -0.008429 0.001121 1.37848 8.78590 13.24186 0.004216 -0.002585 -0.000810 1.40364 7.89442 15.48275 0.014033 0.002857 0.003714 6.10158 1.99698 13.79007 0.012813 0.002557 0.014129 5.00887 2.94412 15.48275 0.014033 0.002857 0.003714 2.49634 6.94727 13.79007 0.012813 0.002557 0.014129 0.16009 7.03152 15.17254 0.002021 -0.010681 0.006542 0.32774 2.37523 14.41847 -0.000182 0.000226 0.002449 3.76532 2.08122 15.17254 0.002021 -0.010681 0.006542 3.93298 7.32552 14.41847 -0.000182 0.000226 0.002449 1.11878 1.17214 19.85082 -0.000258 0.010262 0.010223 1.23700 6.95131 21.67155 -0.008302 -0.007130 -0.000581 4.72401 6.12243 19.85082 -0.000258 0.010262 0.010223 4.84224 2.00101 21.67155 -0.008302 -0.007130 -0.000581 2.09936 0.05625 20.45551 0.000613 0.004027 -0.000370 2.10951 8.20606 21.57170 -0.011739 0.000754 -0.001219 5.70459 5.00655 20.45551 0.000613 0.004027 -0.000370 5.71474 3.25577 21.57170 -0.011739 0.000754 -0.001219 0.97146 4.96540 20.55491 -0.005003 0.001225 -0.003609 1.00117 3.21452 21.55621 -0.000779 0.003330 -0.001299 4.57669 0.01511 20.55491 -0.005003 0.001225 -0.003609 4.60641 8.16482 21.55621 -0.000779 0.003330 -0.001299 1.95052 6.10624 19.96826 -0.008916 -0.003044 -0.003077 1.85202 1.96216 21.68950 -0.001128 -0.000411 0.003328 5.55576 1.15594 19.96826 -0.008916 -0.003044 -0.003077 5.45726 6.91245 21.68950 -0.001128 -0.000411 0.003328 2.72929 5.70604 23.44268 0.005182 0.002120 -0.012210 2.49523 3.16021 18.90008 -0.002832 0.004655 -0.000192 6.33453 0.75575 23.44268 0.005182 0.002120 -0.012210 6.10047 8.11051 18.90008 -0.002832 0.004655 -0.000192 -0.03658 -0.49151 23.87139 -0.013383 0.001964 0.006009 0.49998 7.98229 18.91486 -0.003163 -0.001681 -0.000332 3.56866 4.45879 23.87139 -0.013383 0.001964 0.006009 4.10522 3.03200 18.91486 -0.003163 -0.001681 -0.000332 ----------------------------------------------------------------------------------- total drift: -0.004293 0.002486 -0.002066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7756223042 eV energy without entropy= -504.7756223023 energy(sigma->0) = -504.77562230 d Force = 0.3607268E-03[ 0.261E-03, 0.460E-03] d Energy = 0.3776893E-03-0.170E-04 d Force =-0.8921453E+00[-0.892E+00,-0.892E+00] d Ewald =-0.8921445E+00-0.742E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000378 1 .order -0.000361 -0.000460 -0.000261 (g-gl).g = 0.145E-02 g.g = 0.155E-02 gl.gl = 0.293E-02 g(Force) = 0.155E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 0.49509 trial = 0.28626 opt step = 0.66187 (harmonic = 0.66187) maximal distance =0.00186322 next E = -504.775777 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3319187E-03 (-0.9720697E-02) number of electron 320.0000006 magnetization augmentation part 24.2925300 magnetization free energy = -0.499463693425E+03 energy without entropy= -0.499463693423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2000876E-03 (-0.2289700E-03) number of electron 320.0000006 magnetization augmentation part 24.2933903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 1.1272 free energy = -0.499463893512E+03 energy without entropy= -0.499463893511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1911607E-04 (-0.6101059E-05) number of electron 320.0000006 magnetization augmentation part 24.2929150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.0019 1.9467 free energy = -0.499463874396E+03 energy without entropy= -0.499463874395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8065763E-06 (-0.2961908E-05) number of electron 320.0000006 magnetization augmentation part 24.2929150 magnetization free energy = -0.499463873590E+03 energy without entropy= -0.499463873588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6298 2 -41.6298 3 -44.6012 4 -44.6012 5-100.0716 6 -96.0242 7-100.0716 8 -96.0242 9 -79.8417 10 -75.6936 11 -79.8417 12 -75.6936 13 -80.1703 14 -75.2835 15 -80.1703 16 -75.2835 17 -79.4005 18 -76.1629 19 -79.4005 20 -76.1629 21 -79.7558 22 -75.9353 23 -79.7558 24 -75.9353 25 -78.5496 26 -77.0777 27 -78.5496 28 -77.0777 29 -78.3922 30 -76.6522 31 -78.3922 32 -76.6522 33 -77.5388 34 -77.2771 35 -77.5388 36 -77.2771 37 -80.7416 38 -80.7423 39 -80.7416 40 -80.7423 41 -80.6930 42 -80.5433 43 -80.6930 44 -80.5433 45 -81.6535 46 -79.8856 47 -81.6535 48 -79.8856 49 -42.4876 50 -39.3848 51 -42.4876 52 -39.3848 53 -42.3290 54 -40.4946 55 -42.3290 56 -40.4946 57 -42.2879 58 -39.8270 59 -42.2879 60 -39.8270 61 -41.8247 62 -39.7651 63 -41.8247 64 -39.7651 65 -41.3670 66 -39.7094 67 -41.3670 68 -39.7094 69 -40.0061 70 -40.9976 71 -40.0061 72 -40.9976 73 -43.7455 74 -44.1769 75 -43.7455 76 -44.1769 77 -44.1006 78 -44.1374 79 -44.1006 80 -44.1374 81 -44.0196 82 -44.0784 83 -44.0196 84 -44.0784 85 -43.4332 86 -44.0173 87 -43.4332 88 -44.0173 89 -45.5141 90 -43.2740 91 -45.5141 92 -43.2740 93 -45.4756 94 -43.2293 95 -45.4756 96 -43.2293 E-fermi : -1.7131 XC(G=0): -4.2253 alpha+bet : -3.1374 Fermi energy: -1.7131200481 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5176 2.00000 2 -28.4997 2.00000 3 -26.3559 2.00000 4 -26.3469 2.00000 5 -25.7144 2.00000 6 -25.6205 2.00000 7 -25.5120 2.00000 8 -25.4325 2.00000 9 -25.4069 2.00000 10 -25.1787 2.00000 11 -25.0519 2.00000 12 -25.0069 2.00000 13 -24.6098 2.00000 14 -24.6016 2.00000 15 -24.4259 2.00000 16 -24.4035 2.00000 17 -24.3791 2.00000 18 -24.3585 2.00000 19 -24.3125 2.00000 20 -24.3014 2.00000 21 -24.1359 2.00000 22 -24.0316 2.00000 23 -23.3102 2.00000 24 -23.2866 2.00000 25 -23.1254 2.00000 26 -23.1240 2.00000 27 -22.1600 2.00000 28 -22.1595 2.00000 29 -21.8184 2.00000 30 -21.8102 2.00000 31 -21.6128 2.00000 32 -21.5292 2.00000 33 -21.3087 2.00000 34 -21.1965 2.00000 35 -20.3653 2.00000 36 -20.3003 2.00000 37 -20.2860 2.00000 38 -20.2550 2.00000 39 -20.0851 2.00000 40 -20.0124 2.00000 41 -14.8346 2.00000 42 -14.4387 2.00000 43 -14.2199 2.00000 44 -14.1970 2.00000 45 -13.8506 2.00000 46 -13.7236 2.00000 47 -13.4555 2.00000 48 -13.1265 2.00000 49 -12.9539 2.00000 50 -12.8369 2.00000 51 -12.8268 2.00000 52 -12.7941 2.00000 53 -12.5873 2.00000 54 -12.5591 2.00000 55 -12.0615 2.00000 56 -11.8466 2.00000 57 -11.7600 2.00000 58 -11.6189 2.00000 59 -11.5644 2.00000 60 -11.3306 2.00000 61 -11.3001 2.00000 62 -11.2152 2.00000 63 -11.0156 2.00000 64 -10.8263 2.00000 65 -10.8133 2.00000 66 -10.7270 2.00000 67 -10.6841 2.00000 68 -10.6815 2.00000 69 -10.5847 2.00000 70 -10.4563 2.00000 71 -10.4029 2.00000 72 -10.2175 2.00000 73 -10.1621 2.00000 74 -10.0485 2.00000 75 -10.0330 2.00000 76 -10.0123 2.00000 77 -9.9653 2.00000 78 -9.7781 2.00000 79 -9.7449 2.00000 80 -9.7394 2.00000 81 -9.7340 2.00000 82 -9.6096 2.00000 83 -9.5909 2.00000 84 -9.4829 2.00000 85 -9.1716 2.00000 86 -8.8735 2.00000 87 -8.7151 2.00000 88 -8.6885 2.00000 89 -8.5000 2.00000 90 -8.4857 2.00000 91 -8.4795 2.00000 92 -8.3519 2.00000 93 -8.3433 2.00000 94 -8.3144 2.00000 95 -8.1994 2.00000 96 -8.1466 2.00000 97 -8.0841 2.00000 98 -8.0714 2.00000 99 -7.9624 2.00000 100 -7.9600 2.00000 101 -7.8982 2.00000 102 -7.8936 2.00000 103 -7.8809 2.00000 104 -7.8303 2.00000 105 -7.8083 2.00000 106 -7.7968 2.00000 107 -7.7387 2.00000 108 -7.7316 2.00000 109 -7.7142 2.00000 110 -7.5122 2.00000 111 -7.4971 2.00000 112 -7.4593 2.00000 113 -7.4380 2.00000 114 -7.3089 2.00000 115 -7.1297 2.00000 116 -6.9335 2.00000 117 -6.8022 2.00000 118 -6.7715 2.00000 119 -6.7519 2.00000 120 -6.7074 2.00000 121 -6.7017 2.00000 122 -6.6676 2.00000 123 -6.4768 2.00000 124 -6.4760 2.00000 125 -6.3313 2.00000 126 -6.3165 2.00000 127 -6.2243 2.00000 128 -6.2180 2.00000 129 -6.1700 2.00000 130 -6.0393 2.00000 131 -6.0293 2.00000 132 -5.9703 2.00000 133 -5.3758 2.00000 134 -5.3005 2.00000 135 -5.2978 2.00000 136 -5.1911 2.00000 137 -5.0187 2.00000 138 -4.9570 2.00000 139 -4.8327 2.00000 140 -4.7535 2.00000 141 -4.4928 2.00000 142 -4.4753 2.00000 143 -4.4163 2.00000 144 -4.2749 2.00000 145 -4.2595 2.00000 146 -4.1406 2.00000 147 -3.9215 2.00000 148 -3.8969 2.00000 149 -3.8043 2.00000 150 -3.7905 2.00000 151 -3.6940 2.00000 152 -3.6677 2.00000 153 -3.5647 2.00000 154 -3.4241 2.00000 155 -2.4589 2.00000 156 -2.3980 2.00000 157 -2.2376 2.00000 158 -2.1362 2.00000 159 -1.9406 2.00000 160 -1.9141 2.00000 161 -1.5152 0.00000 162 -0.3082 0.00000 163 -0.0034 0.00000 164 0.3555 0.00000 165 1.0456 0.00000 166 1.2587 0.00000 167 1.4959 0.00000 168 1.8558 0.00000 169 1.9629 0.00000 170 1.9782 0.00000 171 2.0014 0.00000 172 2.2335 0.00000 173 2.4590 0.00000 174 2.5268 0.00000 175 2.6952 0.00000 176 2.7746 0.00000 177 2.8637 0.00000 178 2.9630 0.00000 179 2.9993 0.00000 180 3.0131 0.00000 181 3.0178 0.00000 182 3.1785 0.00000 183 3.1858 0.00000 184 3.2868 0.00000 185 3.3579 0.00000 186 3.4990 0.00000 187 3.5761 0.00000 188 3.7634 0.00000 189 3.7779 0.00000 190 3.7870 0.00000 191 3.8168 0.00000 192 3.9549 0.00000 193 4.1315 0.00000 194 4.1341 0.00000 195 4.1569 0.00000 196 4.2233 0.00000 197 4.3016 0.00000 198 4.4798 0.00000 199 4.5455 0.00000 200 4.6340 0.00000 201 4.7235 0.00000 202 4.9660 0.00000 203 4.9752 0.00000 204 5.0489 0.00000 205 5.1822 0.00000 206 5.2405 0.00000 207 5.2904 0.00000 208 5.3020 0.00000 209 5.3522 0.00000 210 5.3537 0.00000 211 5.4882 0.00000 212 5.5033 0.00000 213 5.5701 0.00000 214 5.5945 0.00000 215 5.6569 0.00000 216 5.6799 0.00000 217 5.7324 0.00000 218 5.7944 0.00000 219 5.8323 0.00000 220 5.8854 0.00000 221 5.9014 0.00000 222 5.9693 0.00000 223 5.9878 0.00000 224 6.0624 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5110 2.00000 2 -28.5020 2.00000 3 -26.3533 2.00000 4 -26.3487 2.00000 5 -25.6959 2.00000 6 -25.6508 2.00000 7 -25.4892 2.00000 8 -25.4511 2.00000 9 -25.3611 2.00000 10 -25.2474 2.00000 11 -25.0454 2.00000 12 -25.0239 2.00000 13 -24.6652 2.00000 14 -24.6523 2.00000 15 -24.4239 2.00000 16 -24.4192 2.00000 17 -24.4096 2.00000 18 -24.4079 2.00000 19 -24.2032 2.00000 20 -24.1708 2.00000 21 -24.1129 2.00000 22 -24.0349 2.00000 23 -23.3054 2.00000 24 -23.2934 2.00000 25 -23.1252 2.00000 26 -23.1245 2.00000 27 -22.1569 2.00000 28 -22.1563 2.00000 29 -21.8471 2.00000 30 -21.8461 2.00000 31 -21.5676 2.00000 32 -21.5253 2.00000 33 -21.2718 2.00000 34 -21.2189 2.00000 35 -20.3488 2.00000 36 -20.3105 2.00000 37 -20.2868 2.00000 38 -20.2771 2.00000 39 -20.0617 2.00000 40 -20.0254 2.00000 41 -14.8090 2.00000 42 -14.6329 2.00000 43 -14.2146 2.00000 44 -14.2026 2.00000 45 -13.8557 2.00000 46 -13.7763 2.00000 47 -13.3122 2.00000 48 -13.2605 2.00000 49 -13.0784 2.00000 50 -13.0129 2.00000 51 -12.7702 2.00000 52 -12.7405 2.00000 53 -12.5611 2.00000 54 -12.4952 2.00000 55 -11.9726 2.00000 56 -11.9183 2.00000 57 -11.5870 2.00000 58 -11.5123 2.00000 59 -11.4729 2.00000 60 -11.2766 2.00000 61 -11.2485 2.00000 62 -11.2162 2.00000 63 -10.9692 2.00000 64 -10.8507 2.00000 65 -10.8161 2.00000 66 -10.7656 2.00000 67 -10.7164 2.00000 68 -10.6373 2.00000 69 -10.5707 2.00000 70 -10.4767 2.00000 71 -10.2820 2.00000 72 -10.2090 2.00000 73 -10.1040 2.00000 74 -10.0653 2.00000 75 -10.0288 2.00000 76 -9.9855 2.00000 77 -9.9612 2.00000 78 -9.9554 2.00000 79 -9.7711 2.00000 80 -9.7547 2.00000 81 -9.6785 2.00000 82 -9.5727 2.00000 83 -9.5563 2.00000 84 -9.4576 2.00000 85 -9.1200 2.00000 86 -8.8782 2.00000 87 -8.8022 2.00000 88 -8.7060 2.00000 89 -8.5681 2.00000 90 -8.5450 2.00000 91 -8.3898 2.00000 92 -8.3605 2.00000 93 -8.3102 2.00000 94 -8.2772 2.00000 95 -8.1951 2.00000 96 -8.1154 2.00000 97 -8.0882 2.00000 98 -8.0737 2.00000 99 -8.0470 2.00000 100 -8.0241 2.00000 101 -8.0030 2.00000 102 -7.9645 2.00000 103 -7.9208 2.00000 104 -7.8186 2.00000 105 -7.8024 2.00000 106 -7.7503 2.00000 107 -7.7290 2.00000 108 -7.6958 2.00000 109 -7.6464 2.00000 110 -7.5243 2.00000 111 -7.4831 2.00000 112 -7.4747 2.00000 113 -7.4363 2.00000 114 -7.4276 2.00000 115 -7.0690 2.00000 116 -7.0269 2.00000 117 -6.8260 2.00000 118 -6.8113 2.00000 119 -6.7229 2.00000 120 -6.7040 2.00000 121 -6.6697 2.00000 122 -6.6221 2.00000 123 -6.4097 2.00000 124 -6.3972 2.00000 125 -6.3377 2.00000 126 -6.3253 2.00000 127 -6.2792 2.00000 128 -6.1929 2.00000 129 -6.1689 2.00000 130 -6.1560 2.00000 131 -6.0849 2.00000 132 -6.0617 2.00000 133 -5.3729 2.00000 134 -5.3386 2.00000 135 -5.2904 2.00000 136 -5.2040 2.00000 137 -4.9951 2.00000 138 -4.9589 2.00000 139 -4.8169 2.00000 140 -4.7847 2.00000 141 -4.4914 2.00000 142 -4.4859 2.00000 143 -4.3587 2.00000 144 -4.3032 2.00000 145 -4.2644 2.00000 146 -4.2171 2.00000 147 -3.9363 2.00000 148 -3.9287 2.00000 149 -3.7755 2.00000 150 -3.7647 2.00000 151 -3.6930 2.00000 152 -3.6897 2.00000 153 -3.5187 2.00000 154 -3.4490 2.00000 155 -2.4297 2.00000 156 -2.4009 2.00000 157 -2.2085 2.00000 158 -2.1584 2.00000 159 -1.9413 2.00000 160 -1.9288 2.00000 161 -1.1685 0.00000 162 -0.4564 0.00000 163 0.3417 0.00000 164 0.4206 0.00000 165 0.7656 0.00000 166 1.1568 0.00000 167 1.5266 0.00000 168 1.6124 0.00000 169 1.7958 0.00000 170 1.8653 0.00000 171 2.1922 0.00000 172 2.3555 0.00000 173 2.4710 0.00000 174 2.4929 0.00000 175 2.5994 0.00000 176 2.7386 0.00000 177 2.7763 0.00000 178 2.9327 0.00000 179 3.0781 0.00000 180 3.0982 0.00000 181 3.1464 0.00000 182 3.1657 0.00000 183 3.3101 0.00000 184 3.3844 0.00000 185 3.3895 0.00000 186 3.4999 0.00000 187 3.5412 0.00000 188 3.7169 0.00000 189 3.7799 0.00000 190 3.8461 0.00000 191 3.9128 0.00000 192 4.0580 0.00000 193 4.1899 0.00000 194 4.2469 0.00000 195 4.2975 0.00000 196 4.3757 0.00000 197 4.4822 0.00000 198 4.5267 0.00000 199 4.6420 0.00000 200 4.6550 0.00000 201 4.8252 0.00000 202 4.8291 0.00000 203 4.8982 0.00000 204 4.9912 0.00000 205 5.0149 0.00000 206 5.1295 0.00000 207 5.1633 0.00000 208 5.2226 0.00000 209 5.3061 0.00000 210 5.4169 0.00000 211 5.4317 0.00000 212 5.5288 0.00000 213 5.5451 0.00000 214 5.5596 0.00000 215 5.6649 0.00000 216 5.6731 0.00000 217 5.7548 0.00000 218 5.7920 0.00000 219 5.8147 0.00000 220 5.8516 0.00000 221 5.9125 0.00000 222 5.9428 0.00000 223 6.0172 0.00000 224 6.0362 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5087 2.00000 2 -28.5087 2.00000 3 -26.3513 2.00000 4 -26.3513 2.00000 5 -25.6619 2.00000 6 -25.6619 2.00000 7 -25.5298 2.00000 8 -25.5298 2.00000 9 -25.2099 2.00000 10 -25.2099 2.00000 11 -25.0659 2.00000 12 -25.0659 2.00000 13 -24.6040 2.00000 14 -24.6040 2.00000 15 -24.4148 2.00000 16 -24.4148 2.00000 17 -24.3685 2.00000 18 -24.3685 2.00000 19 -24.3077 2.00000 20 -24.3077 2.00000 21 -24.0792 2.00000 22 -24.0792 2.00000 23 -23.2988 2.00000 24 -23.2988 2.00000 25 -23.1248 2.00000 26 -23.1248 2.00000 27 -22.1598 2.00000 28 -22.1598 2.00000 29 -21.8157 2.00000 30 -21.8157 2.00000 31 -21.5687 2.00000 32 -21.5687 2.00000 33 -21.2571 2.00000 34 -21.2571 2.00000 35 -20.3290 2.00000 36 -20.3290 2.00000 37 -20.2692 2.00000 38 -20.2692 2.00000 39 -20.0501 2.00000 40 -20.0501 2.00000 41 -14.6888 2.00000 42 -14.6888 2.00000 43 -14.2089 2.00000 44 -14.2089 2.00000 45 -13.6138 2.00000 46 -13.6138 2.00000 47 -13.4247 2.00000 48 -13.4247 2.00000 49 -12.8989 2.00000 50 -12.8989 2.00000 51 -12.8122 2.00000 52 -12.8122 2.00000 53 -12.6138 2.00000 54 -12.6138 2.00000 55 -11.9037 2.00000 56 -11.9037 2.00000 57 -11.6301 2.00000 58 -11.6301 2.00000 59 -11.4743 2.00000 60 -11.4743 2.00000 61 -11.2815 2.00000 62 -11.2815 2.00000 63 -10.8999 2.00000 64 -10.8999 2.00000 65 -10.7675 2.00000 66 -10.7675 2.00000 67 -10.7414 2.00000 68 -10.7414 2.00000 69 -10.5702 2.00000 70 -10.5702 2.00000 71 -10.2773 2.00000 72 -10.2773 2.00000 73 -10.0827 2.00000 74 -10.0827 2.00000 75 -10.0153 2.00000 76 -10.0153 2.00000 77 -9.8268 2.00000 78 -9.8268 2.00000 79 -9.7182 2.00000 80 -9.7182 2.00000 81 -9.6984 2.00000 82 -9.6984 2.00000 83 -9.5745 2.00000 84 -9.5745 2.00000 85 -8.9909 2.00000 86 -8.9909 2.00000 87 -8.6965 2.00000 88 -8.6965 2.00000 89 -8.5091 2.00000 90 -8.5091 2.00000 91 -8.4417 2.00000 92 -8.4417 2.00000 93 -8.3222 2.00000 94 -8.3222 2.00000 95 -8.1406 2.00000 96 -8.1406 2.00000 97 -8.0765 2.00000 98 -8.0765 2.00000 99 -8.0095 2.00000 100 -8.0095 2.00000 101 -7.9377 2.00000 102 -7.9377 2.00000 103 -7.8389 2.00000 104 -7.8389 2.00000 105 -7.7469 2.00000 106 -7.7469 2.00000 107 -7.7219 2.00000 108 -7.7219 2.00000 109 -7.5565 2.00000 110 -7.5565 2.00000 111 -7.4695 2.00000 112 -7.4695 2.00000 113 -7.4315 2.00000 114 -7.4315 2.00000 115 -7.0806 2.00000 116 -7.0806 2.00000 117 -6.8689 2.00000 118 -6.8689 2.00000 119 -6.6986 2.00000 120 -6.6986 2.00000 121 -6.6684 2.00000 122 -6.6684 2.00000 123 -6.4324 2.00000 124 -6.4324 2.00000 125 -6.2992 2.00000 126 -6.2992 2.00000 127 -6.1977 2.00000 128 -6.1977 2.00000 129 -6.1445 2.00000 130 -6.1445 2.00000 131 -6.0064 2.00000 132 -6.0064 2.00000 133 -5.3139 2.00000 134 -5.3139 2.00000 135 -5.2364 2.00000 136 -5.2364 2.00000 137 -5.0030 2.00000 138 -5.0030 2.00000 139 -4.7870 2.00000 140 -4.7870 2.00000 141 -4.4730 2.00000 142 -4.4730 2.00000 143 -4.3204 2.00000 144 -4.3204 2.00000 145 -4.2485 2.00000 146 -4.2485 2.00000 147 -3.9261 2.00000 148 -3.9261 2.00000 149 -3.7657 2.00000 150 -3.7657 2.00000 151 -3.7101 2.00000 152 -3.7101 2.00000 153 -3.4870 2.00000 154 -3.4870 2.00000 155 -2.4199 2.00000 156 -2.4199 2.00000 157 -2.1865 2.00000 158 -2.1865 2.00000 159 -1.9334 2.00000 160 -1.9334 2.00000 161 -1.0953 0.00000 162 -1.0953 0.00000 163 0.4104 0.00000 164 0.4104 0.00000 165 1.2332 0.00000 166 1.2332 0.00000 167 1.5818 0.00000 168 1.5818 0.00000 169 1.8935 0.00000 170 1.8935 0.00000 171 2.1600 0.00000 172 2.1600 0.00000 173 2.4761 0.00000 174 2.4761 0.00000 175 2.6630 0.00000 176 2.6630 0.00000 177 2.9093 0.00000 178 2.9093 0.00000 179 3.0273 0.00000 180 3.0273 0.00000 181 3.1154 0.00000 182 3.1154 0.00000 183 3.2462 0.00000 184 3.2462 0.00000 185 3.4083 0.00000 186 3.4083 0.00000 187 3.6082 0.00000 188 3.6082 0.00000 189 3.7680 0.00000 190 3.7680 0.00000 191 3.9491 0.00000 192 3.9491 0.00000 193 4.2922 0.00000 194 4.2922 0.00000 195 4.4214 0.00000 196 4.4214 0.00000 197 4.5064 0.00000 198 4.5064 0.00000 199 4.6128 0.00000 200 4.6128 0.00000 201 4.7697 0.00000 202 4.7697 0.00000 203 4.9555 0.00000 204 4.9555 0.00000 205 5.0158 0.00000 206 5.0158 0.00000 207 5.1984 0.00000 208 5.1984 0.00000 209 5.2198 0.00000 210 5.2198 0.00000 211 5.4498 0.00000 212 5.4498 0.00000 213 5.5493 0.00000 214 5.5493 0.00000 215 5.6330 0.00000 216 5.6330 0.00000 217 5.7072 0.00000 218 5.7072 0.00000 219 5.8428 0.00000 220 5.8428 0.00000 221 5.9308 0.00000 222 5.9308 0.00000 223 5.9753 0.00000 224 5.9753 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5067 2.00000 2 -28.5063 2.00000 3 -26.3521 2.00000 4 -26.3497 2.00000 5 -25.6576 2.00000 6 -25.6412 2.00000 7 -25.5546 2.00000 8 -25.5443 2.00000 9 -25.2091 2.00000 10 -25.1867 2.00000 11 -25.0886 2.00000 12 -25.0772 2.00000 13 -24.6691 2.00000 14 -24.6673 2.00000 15 -24.4203 2.00000 16 -24.4146 2.00000 17 -24.4131 2.00000 18 -24.4075 2.00000 19 -24.1896 2.00000 20 -24.1888 2.00000 21 -24.0700 2.00000 22 -24.0652 2.00000 23 -23.3063 2.00000 24 -23.2921 2.00000 25 -23.1265 2.00000 26 -23.1241 2.00000 27 -22.1588 2.00000 28 -22.1545 2.00000 29 -21.8549 2.00000 30 -21.8438 2.00000 31 -21.5550 2.00000 32 -21.5236 2.00000 33 -21.2770 2.00000 34 -21.2224 2.00000 35 -20.3505 2.00000 36 -20.3117 2.00000 37 -20.2842 2.00000 38 -20.2767 2.00000 39 -20.0680 2.00000 40 -20.0189 2.00000 41 -14.7629 2.00000 42 -14.7146 2.00000 43 -14.2178 2.00000 44 -14.2001 2.00000 45 -13.7271 2.00000 46 -13.7134 2.00000 47 -13.4060 2.00000 48 -13.3463 2.00000 49 -13.0773 2.00000 50 -13.0364 2.00000 51 -12.8018 2.00000 52 -12.7279 2.00000 53 -12.5423 2.00000 54 -12.5315 2.00000 55 -11.8514 2.00000 56 -11.7646 2.00000 57 -11.6712 2.00000 58 -11.6432 2.00000 59 -11.4371 2.00000 60 -11.3144 2.00000 61 -11.2894 2.00000 62 -11.1284 2.00000 63 -10.9675 2.00000 64 -10.8746 2.00000 65 -10.8043 2.00000 66 -10.7903 2.00000 67 -10.7325 2.00000 68 -10.6565 2.00000 69 -10.5956 2.00000 70 -10.4457 2.00000 71 -10.2278 2.00000 72 -10.2161 2.00000 73 -10.0746 2.00000 74 -10.0728 2.00000 75 -10.0210 2.00000 76 -9.9813 2.00000 77 -9.9666 2.00000 78 -9.9282 2.00000 79 -9.7317 2.00000 80 -9.6780 2.00000 81 -9.6749 2.00000 82 -9.6694 2.00000 83 -9.5524 2.00000 84 -9.5329 2.00000 85 -9.0702 2.00000 86 -9.0159 2.00000 87 -8.7475 2.00000 88 -8.7335 2.00000 89 -8.6123 2.00000 90 -8.5551 2.00000 91 -8.3915 2.00000 92 -8.3700 2.00000 93 -8.2855 2.00000 94 -8.2726 2.00000 95 -8.1584 2.00000 96 -8.1560 2.00000 97 -8.0992 2.00000 98 -8.0849 2.00000 99 -8.0355 2.00000 100 -8.0334 2.00000 101 -7.9745 2.00000 102 -7.9614 2.00000 103 -7.8767 2.00000 104 -7.8399 2.00000 105 -7.7677 2.00000 106 -7.7420 2.00000 107 -7.6586 2.00000 108 -7.6497 2.00000 109 -7.5732 2.00000 110 -7.5463 2.00000 111 -7.5429 2.00000 112 -7.4534 2.00000 113 -7.4347 2.00000 114 -7.3864 2.00000 115 -7.1683 2.00000 116 -7.0304 2.00000 117 -6.9706 2.00000 118 -6.7531 2.00000 119 -6.7241 2.00000 120 -6.7105 2.00000 121 -6.6568 2.00000 122 -6.6453 2.00000 123 -6.4542 2.00000 124 -6.3745 2.00000 125 -6.3441 2.00000 126 -6.2730 2.00000 127 -6.2542 2.00000 128 -6.2138 2.00000 129 -6.1709 2.00000 130 -6.1584 2.00000 131 -6.0747 2.00000 132 -6.0629 2.00000 133 -5.3980 2.00000 134 -5.3168 2.00000 135 -5.2813 2.00000 136 -5.1795 2.00000 137 -5.0045 2.00000 138 -4.9309 2.00000 139 -4.8258 2.00000 140 -4.8223 2.00000 141 -4.5238 2.00000 142 -4.4135 2.00000 143 -4.3780 2.00000 144 -4.3229 2.00000 145 -4.2424 2.00000 146 -4.2241 2.00000 147 -3.9371 2.00000 148 -3.9215 2.00000 149 -3.8197 2.00000 150 -3.7346 2.00000 151 -3.7036 2.00000 152 -3.7022 2.00000 153 -3.4981 2.00000 154 -3.4476 2.00000 155 -2.4395 2.00000 156 -2.4001 2.00000 157 -2.2164 2.00000 158 -2.1455 2.00000 159 -1.9414 2.00000 160 -1.9244 2.00000 161 -0.9054 0.00000 162 -0.7513 0.00000 163 0.2077 0.00000 164 0.3189 0.00000 165 0.9186 0.00000 166 1.0861 0.00000 167 1.5564 0.00000 168 1.6911 0.00000 169 2.0603 0.00000 170 2.1028 0.00000 171 2.1138 0.00000 172 2.3024 0.00000 173 2.4937 0.00000 174 2.5561 0.00000 175 2.6530 0.00000 176 2.6851 0.00000 177 2.8518 0.00000 178 2.9280 0.00000 179 3.0011 0.00000 180 3.1224 0.00000 181 3.1509 0.00000 182 3.1799 0.00000 183 3.2499 0.00000 184 3.2726 0.00000 185 3.3492 0.00000 186 3.4367 0.00000 187 3.6062 0.00000 188 3.6360 0.00000 189 3.7229 0.00000 190 3.7331 0.00000 191 3.9019 0.00000 192 3.9354 0.00000 193 4.1794 0.00000 194 4.1885 0.00000 195 4.3472 0.00000 196 4.4067 0.00000 197 4.4997 0.00000 198 4.5088 0.00000 199 4.6752 0.00000 200 4.7013 0.00000 201 4.8074 0.00000 202 4.8686 0.00000 203 4.8713 0.00000 204 4.9957 0.00000 205 5.0179 0.00000 206 5.0235 0.00000 207 5.0653 0.00000 208 5.2120 0.00000 209 5.2666 0.00000 210 5.3752 0.00000 211 5.4125 0.00000 212 5.5085 0.00000 213 5.6039 0.00000 214 5.6135 0.00000 215 5.6656 0.00000 216 5.6753 0.00000 217 5.7063 0.00000 218 5.7413 0.00000 219 5.7879 0.00000 220 5.8457 0.00000 221 5.8949 0.00000 222 5.8949 0.00000 223 5.9468 0.00000 224 6.0213 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289186 Edisp (eV): -5.31195 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78692.65172 79082.30782-85603.73152 -394.45532 385.51510 322.68454 Hartree 83468.42151 83805.12471-77843.20475 -201.62340 188.47066 187.79933 E(xc) -1470.70315 -1470.11544 -1473.81139 -0.92657 1.03034 0.87955 Local ************************159081.32583 559.90380 -534.86800 -483.65672 n-local -842.87186 -835.62195 -856.98373 -3.03856 0.72621 1.05177 augment 207.08249 208.87907 219.99497 2.31084 -2.53810 -1.64459 Kinetic 6067.44448 6080.26243 6266.38787 38.27239 -38.02823 -28.22898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70660 -6.44091 -5.83214 0.07890 -0.13064 -0.00911 ------------------------------------------------------------------------------------- Total 3.18152 1.04161 -3.11620 0.52208 0.17732 -1.12421 in kB 2.74629 0.89912 -2.68991 0.45066 0.15307 -0.97042 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.329E+01 0.151E+01 0.145E+03 -.273E+01 -.992E+00 -.146E+03 -.566E+00 -.544E+00 0.150E+01 -.361E-03 0.955E-04 -.103E-02 0.329E+01 0.151E+01 0.145E+03 -.273E+01 -.992E+00 -.146E+03 -.566E+00 -.544E+00 0.150E+01 -.361E-03 0.955E-04 -.103E-02 -.128E+00 0.677E+00 -.280E+03 -.121E+00 -.129E+01 0.278E+03 0.249E+00 0.622E+00 0.110E+01 -.210E-03 -.101E-03 -.275E-03 -.128E+00 0.677E+00 -.280E+03 -.121E+00 -.129E+01 0.278E+03 0.249E+00 0.622E+00 0.110E+01 -.210E-03 -.101E-03 -.275E-03 -.918E+01 -.682E+01 -.289E+03 0.787E+01 0.836E+01 0.283E+03 0.129E+01 -.153E+01 0.592E+01 0.820E-03 -.105E-02 -.131E-02 0.510E+01 0.210E+01 0.992E+03 -.633E+01 -.502E+01 -.998E+03 0.123E+01 0.283E+01 0.612E+01 0.338E-02 0.121E-03 -.286E-02 -.918E+01 -.682E+01 -.289E+03 0.787E+01 0.836E+01 0.283E+03 0.129E+01 -.153E+01 0.592E+01 0.820E-03 -.105E-02 -.131E-02 0.510E+01 0.210E+01 0.992E+03 -.633E+01 -.502E+01 -.998E+03 0.123E+01 0.283E+01 0.612E+01 0.338E-02 0.121E-03 -.286E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 0.141E-02 -.828E-03 -.162E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.186E+02 -.160E-02 0.444E-02 -.177E-02 -.189E+03 0.109E+03 -.177E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 0.141E-02 -.828E-03 -.162E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.338E+02 -.254E+02 0.186E+02 -.160E-02 0.444E-02 -.177E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.186E+01 -.109E+02 -.304E+02 0.172E-03 0.144E-03 0.623E-03 -.149E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.422E+02 0.328E+02 0.163E-02 -.867E-02 -.802E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.186E+01 -.109E+02 -.304E+02 0.172E-03 0.144E-03 0.623E-03 -.149E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.422E+02 0.328E+02 0.163E-02 -.867E-02 -.802E-02 0.700E+01 -.202E+03 0.350E+02 -.923E+01 0.243E+03 -.658E+02 0.223E+01 -.409E+02 0.308E+02 -.135E-03 0.183E-03 -.178E-02 0.604E+02 0.978E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.480E+01 0.132E+02 -.293E+02 -.465E-03 -.203E-02 0.301E-02 0.700E+01 -.202E+03 0.350E+02 -.923E+01 0.243E+03 -.658E+02 0.223E+01 -.409E+02 0.308E+02 -.135E-03 0.183E-03 -.178E-02 0.604E+02 0.978E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.480E+01 0.132E+02 -.293E+02 -.465E-03 -.203E-02 0.301E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.800E+01 -.206E-03 -.134E-03 -.114E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 0.418E-02 0.319E-02 -.209E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.800E+01 -.206E-03 -.134E-03 -.114E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 0.418E-02 0.319E-02 -.209E-02 -.489E+01 -.159E+02 0.194E+03 -.107E+02 0.965E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 0.817E-04 0.104E-02 -.241E-02 0.158E+02 0.298E+02 0.595E+03 -.669E+01 -.410E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.276E-03 -.506E-04 -.252E-02 -.489E+01 -.159E+02 0.194E+03 -.107E+02 0.965E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 0.817E-04 0.104E-02 -.241E-02 0.158E+02 0.298E+02 0.595E+03 -.669E+01 -.410E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.276E-03 -.506E-04 -.252E-02 -.375E+02 0.404E+02 0.944E+02 0.734E+02 -.498E+02 -.753E+02 -.359E+02 0.946E+01 -.191E+02 -.440E-03 -.310E-02 -.305E-02 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.618E+02 -.718E+03 0.226E+02 -.699E+01 -.120E+02 0.685E-03 -.190E-03 -.271E-02 -.375E+02 0.404E+02 0.944E+02 0.734E+02 -.498E+02 -.753E+02 -.359E+02 0.946E+01 -.191E+02 -.440E-03 -.310E-02 -.305E-02 0.445E+02 -.548E+02 0.730E+03 -.671E+02 0.618E+02 -.718E+03 0.226E+02 -.699E+01 -.120E+02 0.685E-03 -.190E-03 -.271E-02 0.554E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.138E+03 0.204E+02 -.891E+01 -.314E+02 0.680E-03 0.602E-03 -.288E-02 -.581E+02 -.905E+01 0.521E+03 0.445E+02 -.398E+01 -.494E+03 0.135E+02 0.130E+02 -.266E+02 0.140E-04 0.431E-03 -.303E-02 0.554E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.138E+03 0.204E+02 -.891E+01 -.314E+02 0.680E-03 0.602E-03 -.288E-02 -.581E+02 -.905E+01 0.521E+03 0.445E+02 -.398E+01 -.494E+03 0.135E+02 0.130E+02 -.266E+02 0.140E-04 0.431E-03 -.303E-02 0.331E+01 -.742E+01 -.755E+03 -.210E+02 0.904E+01 0.783E+03 0.177E+02 -.161E+01 -.281E+02 0.278E-03 0.159E-03 -.960E-03 0.319E+02 0.758E+01 -.108E+04 -.527E+02 0.887E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.483E-03 -.545E-03 -.110E-02 0.331E+01 -.742E+01 -.755E+03 -.210E+02 0.904E+01 0.783E+03 0.177E+02 -.161E+01 -.281E+02 0.278E-03 0.159E-03 -.960E-03 0.319E+02 0.758E+01 -.108E+04 -.527E+02 0.887E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.483E-03 -.545E-03 -.110E-02 0.264E+01 0.970E+00 -.787E+03 0.139E+02 0.162E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 -.821E-03 -.904E-03 -.216E-03 -.335E+02 0.101E+02 -.108E+04 0.556E+02 0.703E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.105E-02 0.152E-02 -.812E-03 0.264E+01 0.970E+00 -.787E+03 0.139E+02 0.162E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 -.821E-03 -.904E-03 -.216E-03 -.335E+02 0.101E+02 -.108E+04 0.556E+02 0.703E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 -.105E-02 0.152E-02 -.812E-03 -.300E+02 -.333E+02 -.110E+04 0.551E+02 0.387E+02 0.107E+04 -.251E+02 -.542E+01 0.335E+02 -.141E-02 0.702E-03 -.827E-03 0.641E+01 -.932E+01 -.395E+03 -.515E+01 0.248E+02 0.419E+03 -.127E+01 -.156E+02 -.246E+02 -.933E-03 -.236E-03 -.153E-03 -.300E+02 -.333E+02 -.110E+04 0.551E+02 0.387E+02 0.107E+04 -.251E+02 -.542E+01 0.335E+02 -.141E-02 0.702E-03 -.827E-03 0.641E+01 -.932E+01 -.395E+03 -.515E+01 0.248E+02 0.419E+03 -.127E+01 -.156E+02 -.246E+02 -.933E-03 -.236E-03 -.153E-03 0.911E+01 -.535E+02 -.245E+02 -.108E+02 0.600E+02 0.296E+02 0.167E+01 -.642E+01 -.508E+01 -.722E-04 0.311E-03 -.175E-03 0.127E+01 0.122E+02 0.173E+03 0.467E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.454E+01 -.286E-03 0.350E-03 -.333E-04 0.911E+01 -.535E+02 -.245E+02 -.108E+02 0.600E+02 0.296E+02 0.167E+01 -.642E+01 -.508E+01 -.722E-04 0.311E-03 -.175E-03 0.127E+01 0.122E+02 0.173E+03 0.467E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.454E+01 -.286E-03 0.350E-03 -.333E-04 -.500E+02 0.313E+02 -.386E+01 0.562E+02 -.357E+02 0.708E+01 -.620E+01 0.444E+01 -.321E+01 0.105E-03 0.884E-05 -.347E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 0.163E-03 -.352E-03 -.231E-03 -.500E+02 0.313E+02 -.386E+01 0.562E+02 -.357E+02 0.708E+01 -.620E+01 0.444E+01 -.321E+01 0.105E-03 0.884E-05 -.347E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 0.163E-03 -.352E-03 -.231E-03 0.567E+02 0.511E+02 0.552E+02 -.628E+02 -.562E+02 -.578E+02 0.612E+01 0.504E+01 0.268E+01 0.293E-03 0.177E-04 -.456E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.259E+00 0.495E-04 -.110E-03 -.281E-03 0.567E+02 0.511E+02 0.552E+02 -.628E+02 -.562E+02 -.578E+02 0.612E+01 0.504E+01 0.268E+01 0.293E-03 0.177E-04 -.456E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.259E+00 0.495E-04 -.110E-03 -.281E-03 0.249E+02 -.581E+02 0.229E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.663E+00 0.143E-03 -.323E-03 -.487E-03 -.865E+01 0.221E+02 0.190E+03 0.924E+01 -.276E+02 -.195E+03 -.574E+00 0.545E+01 0.478E+01 0.763E-04 -.471E-03 -.642E-03 0.249E+02 -.581E+02 0.229E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.663E+00 0.143E-03 -.323E-03 -.487E-03 -.865E+01 0.221E+02 0.190E+03 0.924E+01 -.276E+02 -.195E+03 -.574E+00 0.545E+01 0.478E+01 0.763E-04 -.471E-03 -.642E-03 -.678E+02 -.198E+02 0.749E+02 0.750E+02 0.213E+02 -.780E+02 -.719E+01 -.151E+01 0.317E+01 0.238E-03 0.339E-04 -.673E-03 0.120E+01 -.233E+01 0.162E+03 -.457E+01 0.286E+01 -.167E+03 0.340E+01 -.527E+00 0.469E+01 -.176E-04 0.148E-03 -.548E-03 -.678E+02 -.198E+02 0.749E+02 0.750E+02 0.213E+02 -.780E+02 -.719E+01 -.151E+01 0.317E+01 0.238E-03 0.339E-04 -.673E-03 0.120E+01 -.233E+01 0.162E+03 -.457E+01 0.286E+01 -.167E+03 0.340E+01 -.527E+00 0.469E+01 -.176E-04 0.148E-03 -.548E-03 0.299E+02 0.262E+02 0.823E+02 -.320E+02 -.300E+02 -.861E+02 0.217E+01 0.381E+01 0.383E+01 -.875E-04 -.977E-04 -.586E-03 -.597E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.169E-03 0.106E-03 -.450E-03 0.299E+02 0.262E+02 0.823E+02 -.320E+02 -.300E+02 -.861E+02 0.217E+01 0.381E+01 0.383E+01 -.875E-04 -.977E-04 -.586E-03 -.597E+02 -.336E+02 0.115E+03 0.666E+02 0.376E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 -.169E-03 0.106E-03 -.450E-03 0.301E+01 -.207E+02 -.398E+02 -.419E+01 0.250E+02 0.341E+02 0.119E+01 -.424E+01 0.569E+01 0.673E-04 0.268E-03 -.327E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.700E+02 0.147E+03 0.297E+00 0.720E+01 0.245E+01 0.233E-04 -.103E-03 -.136E-03 0.301E+01 -.207E+02 -.398E+02 -.419E+01 0.250E+02 0.341E+02 0.119E+01 -.424E+01 0.569E+01 0.673E-04 0.268E-03 -.327E-03 0.156E+02 0.627E+02 -.149E+03 -.159E+02 -.700E+02 0.147E+03 0.297E+00 0.720E+01 0.245E+01 0.233E-04 -.103E-03 -.136E-03 -.492E+02 0.134E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.138E+01 0.144E-03 0.402E-04 -.102E-03 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.165E-03 -.626E-05 -.686E-04 -.492E+02 0.134E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.138E+01 0.144E-03 0.402E-04 -.102E-03 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.165E-03 -.626E-05 -.686E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.158E+01 -.642E-04 -.967E-04 -.605E-04 0.524E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.653E+01 -.240E+01 0.315E+01 0.143E-03 0.497E-04 -.851E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.158E+01 -.642E-04 -.967E-04 -.605E-04 0.524E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.653E+01 -.240E+01 0.315E+01 0.143E-03 0.497E-04 -.851E-04 -.331E+01 -.137E+02 -.491E+02 0.441E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.126E-04 0.610E-04 -.215E-03 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.605E-01 0.744E+01 0.215E+01 0.624E-04 0.131E-03 -.157E-03 -.331E+01 -.137E+02 -.491E+02 0.441E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.126E-04 0.610E-04 -.215E-03 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.605E-01 0.744E+01 0.215E+01 0.624E-04 0.131E-03 -.157E-03 0.607E+02 -.534E+02 -.211E+03 -.669E+02 0.587E+02 0.213E+03 0.615E+01 -.532E+01 -.226E+01 -.126E-03 -.774E-04 -.124E-04 0.385E+02 0.112E+02 -.410E+01 -.452E+02 -.129E+02 0.618E-01 0.664E+01 0.164E+01 0.400E+01 -.244E-03 -.129E-03 -.140E-03 0.607E+02 -.534E+02 -.211E+03 -.669E+02 0.587E+02 0.213E+03 0.615E+01 -.532E+01 -.226E+01 -.126E-03 -.774E-04 -.124E-04 0.385E+02 0.112E+02 -.410E+01 -.452E+02 -.129E+02 0.618E-01 0.664E+01 0.164E+01 0.400E+01 -.244E-03 -.129E-03 -.140E-03 -.125E+02 0.533E+02 -.245E+03 0.138E+02 -.591E+02 0.251E+03 -.127E+01 0.577E+01 -.605E+01 0.509E-04 -.120E-03 0.595E-04 -.331E+02 0.221E+02 -.622E+01 0.394E+02 -.248E+02 0.234E+01 -.633E+01 0.269E+01 0.386E+01 -.326E-04 -.105E-03 -.901E-04 -.125E+02 0.533E+02 -.245E+03 0.138E+02 -.591E+02 0.251E+03 -.127E+01 0.577E+01 -.605E+01 0.509E-04 -.120E-03 0.595E-04 -.331E+02 0.221E+02 -.622E+01 0.394E+02 -.248E+02 0.234E+01 -.633E+01 0.269E+01 0.386E+01 -.326E-04 -.105E-03 -.901E-04 ----------------------------------------------------------------------------------------------- -.287E+01 0.380E+02 0.151E+03 -.995E-13 0.814E-12 0.163E-11 0.286E+01 -.380E+02 -.151E+03 0.130E-01 -.113E-01 -.903E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23133 -0.11815 15.13342 0.000095 -0.000697 0.006529 3.37391 4.83214 15.13342 0.000095 -0.000697 0.006529 6.95511 9.13507 21.22865 -0.002623 0.002979 -0.001821 3.34987 4.18478 21.22865 -0.002623 0.002979 -0.001821 3.25676 8.19471 19.01009 -0.010244 0.010750 -0.005732 3.80757 1.51139 12.62265 0.000481 -0.085639 0.003491 6.86200 3.24441 19.01009 -0.010244 0.010750 -0.005732 0.20233 6.46169 12.62265 0.000481 -0.085639 0.003491 0.89503 2.45492 18.78830 0.011844 -0.006699 -0.003226 6.30982 7.39239 12.30364 0.020415 0.008197 -0.003305 4.50026 7.40521 18.78830 0.011844 -0.006699 -0.003226 2.70458 2.44210 12.30364 0.020415 0.008197 -0.003305 3.34176 8.74762 20.47933 -0.006623 -0.004635 0.000235 3.89387 0.35080 11.77020 0.004927 0.041086 0.012465 6.94699 3.79733 20.47933 -0.006623 -0.004635 0.000235 0.28864 5.30109 11.77020 0.004927 0.041086 0.012465 3.12377 9.33837 18.13655 -0.016236 -0.009201 0.001192 3.56510 0.99157 14.09505 0.010526 0.026111 -0.012064 6.72900 4.38807 18.13655 -0.016236 -0.009201 0.001192 -0.04014 5.94187 14.09505 0.010526 0.026111 -0.012064 2.09333 7.27661 18.95957 0.011489 0.020447 -0.003333 5.10774 2.28082 12.69710 -0.013005 0.007174 -0.007174 5.69857 2.32631 18.95957 0.011489 0.020447 -0.003333 1.50251 7.23112 12.69710 -0.013005 0.007174 -0.007174 1.11828 0.60137 16.57644 0.018060 -0.016292 -0.004892 5.42197 8.79497 14.20522 -0.003310 0.007926 0.018369 4.72351 5.55167 16.57644 0.018060 -0.016292 -0.004892 1.81674 3.84467 14.20522 -0.003310 0.007926 0.018369 1.84819 5.18473 16.62838 0.016270 0.023787 0.012142 4.89146 4.59366 13.89110 0.006425 0.007704 -0.004002 5.45342 0.23444 16.62838 0.016270 0.023787 0.012142 1.28622 9.54396 13.89110 0.006425 0.007704 -0.004002 0.51878 7.71264 15.87731 -0.006376 -0.014914 -0.011426 6.70865 1.89115 14.62890 0.003168 -0.002049 -0.005511 4.12402 2.76234 15.87731 -0.006376 -0.014914 -0.011426 3.10341 6.84145 14.62890 0.003168 -0.002049 -0.005511 1.27593 0.58285 20.65136 -0.000377 0.002479 -0.007947 1.26695 7.88861 22.00336 -0.016735 -0.005715 0.003575 4.88116 5.53315 20.65136 -0.000377 0.002479 -0.007947 4.87218 2.93832 22.00336 -0.016735 -0.005715 0.003575 1.78097 5.50731 20.77939 -0.002560 0.004524 -0.003352 1.84796 2.91114 21.97782 0.013761 -0.011415 0.006310 5.38621 0.55702 20.77939 -0.002560 0.004524 -0.003352 5.45319 7.86144 21.97782 0.013761 -0.011415 0.006310 3.44531 5.11174 23.16080 -0.003990 0.002745 -0.004031 3.31689 3.37406 19.40191 -0.008483 -0.005477 -0.008808 7.05055 0.16144 23.16080 -0.003990 0.002745 -0.004031 6.92213 8.32435 19.40191 -0.008483 -0.005477 -0.008808 0.93716 1.33946 17.18431 -0.005147 0.016022 0.009399 5.74901 8.26069 13.37007 -0.000349 0.000209 -0.011114 4.54240 6.28976 17.18431 -0.005147 0.016022 0.009399 2.14377 3.31040 13.37007 -0.000349 0.000209 -0.011114 1.84788 0.08889 16.97526 -0.006960 0.008485 -0.005421 4.73230 9.44718 13.91321 0.009471 -0.006082 -0.002934 5.45311 5.03918 16.97526 -0.006960 0.008485 -0.005421 1.12706 4.49688 13.91321 0.009471 -0.006082 -0.002934 1.12417 4.61285 16.31331 -0.016452 -0.018795 -0.010340 5.74272 5.12224 13.91970 0.001872 0.004424 0.001276 4.72941 9.56314 16.31331 -0.016452 -0.018795 -0.010340 2.13749 0.17195 13.91970 0.001872 0.004424 0.001276 1.47069 6.09462 16.53456 0.002631 -0.019728 0.002284 4.98434 3.83574 13.24201 0.004037 -0.002998 -0.002549 5.07593 1.14433 16.53456 0.002631 -0.019728 0.002284 1.37911 8.78603 13.24201 0.004037 -0.002998 -0.002549 1.40438 7.89370 15.48354 0.014848 0.004268 0.003736 6.10176 1.99711 13.79045 0.013623 0.000585 0.013672 5.00961 2.94340 15.48354 0.014848 0.004268 0.003736 2.49652 6.94740 13.79045 0.013623 0.000585 0.013672 0.16043 7.03104 15.17247 0.007136 -0.001826 0.015233 0.32798 2.37523 14.41870 -0.005675 -0.003941 0.003976 3.76566 2.08074 15.17247 0.007136 -0.001826 0.015233 3.93321 7.32552 14.41870 -0.005675 -0.003941 0.003976 1.11855 1.17265 19.85091 0.000457 0.001396 0.018306 1.23629 6.95124 21.67134 -0.006565 -0.002715 0.000649 4.72379 6.12294 19.85091 0.000457 0.001396 0.018306 4.84153 2.00095 21.67134 -0.006565 -0.002715 0.000649 2.09929 0.05671 20.45567 0.001901 -0.000009 -0.001749 2.10886 8.20593 21.57105 -0.000337 0.004387 -0.007313 5.70453 5.00700 20.45567 0.001901 -0.000009 -0.001749 5.71410 3.25564 21.57105 -0.000337 0.004387 -0.007313 0.97109 4.96519 20.55515 -0.006239 0.000187 -0.003989 1.00087 3.21504 21.55663 -0.009660 0.004796 -0.005535 4.57632 0.01490 20.55515 -0.006239 0.000187 -0.003989 4.60611 8.16533 21.55663 -0.009660 0.004796 -0.005535 1.94993 6.10603 19.96809 -0.008348 -0.005388 0.000515 1.85166 1.96247 21.68902 -0.002704 0.003965 0.005875 5.55517 1.15573 19.96809 -0.008348 -0.005388 0.000515 5.45690 6.91277 21.68902 -0.002704 0.003965 0.005875 2.72954 5.70710 23.44213 0.005791 0.001728 -0.013000 2.49491 3.16054 18.90011 0.002573 0.005402 0.000975 6.33478 0.75681 23.44213 0.005791 0.001728 -0.013000 6.10014 8.11083 18.90011 0.002573 0.005402 0.000975 -0.03808 -0.49134 23.87134 -0.012794 0.000900 0.007086 0.49996 7.98239 18.91489 -0.010009 0.001552 0.003277 3.56716 4.45895 23.87134 -0.012794 0.000900 0.007086 4.10519 3.03210 18.91489 -0.010009 0.001552 0.003277 ----------------------------------------------------------------------------------- total drift: -0.002339 0.002551 -0.002566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7758228313 eV energy without entropy= -504.7758228298 energy(sigma->0) = -504.77582283 d Force = 0.1728253E-03[ 0.294E-05, 0.343E-03] d Energy = 0.2005272E-03-0.277E-04 d Force =-0.1170838E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1170839E+01 0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8206547E-04 (-0.3780891E-02) number of electron 320.0000006 magnetization augmentation part 24.2926563 magnetization free energy = -0.499463956462E+03 energy without entropy= -0.499463956460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6754142E-04 (-0.8055329E-04) number of electron 320.0000006 magnetization augmentation part 24.2928207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 1.0085 free energy = -0.499464024003E+03 energy without entropy= -0.499464024002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5221078E-05 (-0.2267913E-05) number of electron 320.0000006 magnetization augmentation part 24.2928207 magnetization free energy = -0.499464018782E+03 energy without entropy= -0.499464018781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6303 2 -41.6303 3 -44.6000 4 -44.6000 5-100.0715 6 -96.0239 7-100.0715 8 -96.0239 9 -79.8426 10 -75.6905 11 -79.8426 12 -75.6905 13 -80.1695 14 -75.2894 15 -80.1695 16 -75.2894 17 -79.4011 18 -76.1640 19 -79.4011 20 -76.1640 21 -79.7552 22 -75.9334 23 -79.7552 24 -75.9334 25 -78.5490 26 -77.0787 27 -78.5490 28 -77.0787 29 -78.3933 30 -76.6516 31 -78.3933 32 -76.6516 33 -77.5379 34 -77.2785 35 -77.5379 36 -77.2785 37 -80.7404 38 -80.7410 39 -80.7404 40 -80.7410 41 -80.6934 42 -80.5434 43 -80.6934 44 -80.5434 45 -81.6525 46 -79.8854 47 -81.6525 48 -79.8854 49 -42.4849 50 -39.3850 51 -42.4849 52 -39.3850 53 -42.3304 54 -40.4971 55 -42.3304 56 -40.4971 57 -42.2858 58 -39.8277 59 -42.2858 60 -39.8277 61 -41.8259 62 -39.7651 63 -41.8259 64 -39.7651 65 -41.3655 66 -39.7122 67 -41.3655 68 -39.7122 69 -40.0032 70 -40.9985 71 -40.0032 72 -40.9985 73 -43.7444 74 -44.1762 75 -43.7444 76 -44.1762 77 -44.1003 78 -44.1362 79 -44.1003 80 -44.1362 81 -44.0200 82 -44.0774 83 -44.0200 84 -44.0774 85 -43.4329 86 -44.0176 87 -43.4329 88 -44.0176 89 -45.5145 90 -43.2750 91 -45.5145 92 -43.2750 93 -45.4737 94 -43.2281 95 -45.4737 96 -43.2281 E-fermi : -1.7135 XC(G=0): -4.2276 alpha+bet : -3.1374 Fermi energy: -1.7135397502 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5176 2.00000 2 -28.4997 2.00000 3 -26.3552 2.00000 4 -26.3461 2.00000 5 -25.7139 2.00000 6 -25.6198 2.00000 7 -25.5113 2.00000 8 -25.4317 2.00000 9 -25.4066 2.00000 10 -25.1783 2.00000 11 -25.0516 2.00000 12 -25.0065 2.00000 13 -24.6098 2.00000 14 -24.6018 2.00000 15 -24.4251 2.00000 16 -24.4028 2.00000 17 -24.3793 2.00000 18 -24.3588 2.00000 19 -24.3129 2.00000 20 -24.3018 2.00000 21 -24.1349 2.00000 22 -24.0306 2.00000 23 -23.3095 2.00000 24 -23.2860 2.00000 25 -23.1255 2.00000 26 -23.1240 2.00000 27 -22.1583 2.00000 28 -22.1577 2.00000 29 -21.8198 2.00000 30 -21.8116 2.00000 31 -21.6139 2.00000 32 -21.5305 2.00000 33 -21.3084 2.00000 34 -21.1964 2.00000 35 -20.3659 2.00000 36 -20.3033 2.00000 37 -20.2832 2.00000 38 -20.2523 2.00000 39 -20.0870 2.00000 40 -20.0123 2.00000 41 -14.8342 2.00000 42 -14.4386 2.00000 43 -14.2187 2.00000 44 -14.1958 2.00000 45 -13.8501 2.00000 46 -13.7232 2.00000 47 -13.4552 2.00000 48 -13.1263 2.00000 49 -12.9535 2.00000 50 -12.8370 2.00000 51 -12.8269 2.00000 52 -12.7941 2.00000 53 -12.5871 2.00000 54 -12.5586 2.00000 55 -12.0611 2.00000 56 -11.8465 2.00000 57 -11.7597 2.00000 58 -11.6191 2.00000 59 -11.5644 2.00000 60 -11.3301 2.00000 61 -11.2996 2.00000 62 -11.2149 2.00000 63 -11.0159 2.00000 64 -10.8263 2.00000 65 -10.8134 2.00000 66 -10.7263 2.00000 67 -10.6846 2.00000 68 -10.6812 2.00000 69 -10.5840 2.00000 70 -10.4563 2.00000 71 -10.4024 2.00000 72 -10.2175 2.00000 73 -10.1620 2.00000 74 -10.0486 2.00000 75 -10.0328 2.00000 76 -10.0113 2.00000 77 -9.9655 2.00000 78 -9.7785 2.00000 79 -9.7449 2.00000 80 -9.7390 2.00000 81 -9.7339 2.00000 82 -9.6099 2.00000 83 -9.5911 2.00000 84 -9.4822 2.00000 85 -9.1720 2.00000 86 -8.8734 2.00000 87 -8.7153 2.00000 88 -8.6881 2.00000 89 -8.4993 2.00000 90 -8.4851 2.00000 91 -8.4792 2.00000 92 -8.3510 2.00000 93 -8.3430 2.00000 94 -8.3139 2.00000 95 -8.1992 2.00000 96 -8.1467 2.00000 97 -8.0835 2.00000 98 -8.0713 2.00000 99 -7.9625 2.00000 100 -7.9598 2.00000 101 -7.8978 2.00000 102 -7.8932 2.00000 103 -7.8806 2.00000 104 -7.8303 2.00000 105 -7.8079 2.00000 106 -7.7971 2.00000 107 -7.7379 2.00000 108 -7.7316 2.00000 109 -7.7141 2.00000 110 -7.5121 2.00000 111 -7.4971 2.00000 112 -7.4598 2.00000 113 -7.4379 2.00000 114 -7.3084 2.00000 115 -7.1295 2.00000 116 -6.9331 2.00000 117 -6.8020 2.00000 118 -6.7729 2.00000 119 -6.7533 2.00000 120 -6.7068 2.00000 121 -6.7016 2.00000 122 -6.6675 2.00000 123 -6.4770 2.00000 124 -6.4766 2.00000 125 -6.3314 2.00000 126 -6.3169 2.00000 127 -6.2245 2.00000 128 -6.2184 2.00000 129 -6.1702 2.00000 130 -6.0398 2.00000 131 -6.0295 2.00000 132 -5.9704 2.00000 133 -5.3755 2.00000 134 -5.3011 2.00000 135 -5.2978 2.00000 136 -5.1915 2.00000 137 -5.0187 2.00000 138 -4.9567 2.00000 139 -4.8333 2.00000 140 -4.7536 2.00000 141 -4.4934 2.00000 142 -4.4755 2.00000 143 -4.4164 2.00000 144 -4.2747 2.00000 145 -4.2594 2.00000 146 -4.1408 2.00000 147 -3.9226 2.00000 148 -3.8973 2.00000 149 -3.8037 2.00000 150 -3.7904 2.00000 151 -3.6936 2.00000 152 -3.6685 2.00000 153 -3.5647 2.00000 154 -3.4239 2.00000 155 -2.4581 2.00000 156 -2.3969 2.00000 157 -2.2410 2.00000 158 -2.1390 2.00000 159 -1.9417 2.00000 160 -1.9154 2.00000 161 -1.5146 0.00000 162 -0.3074 0.00000 163 -0.0034 0.00000 164 0.3560 0.00000 165 1.0455 0.00000 166 1.2582 0.00000 167 1.4961 0.00000 168 1.8553 0.00000 169 1.9630 0.00000 170 1.9783 0.00000 171 2.0008 0.00000 172 2.2323 0.00000 173 2.4590 0.00000 174 2.5264 0.00000 175 2.6953 0.00000 176 2.7734 0.00000 177 2.8631 0.00000 178 2.9629 0.00000 179 2.9984 0.00000 180 3.0142 0.00000 181 3.0177 0.00000 182 3.1786 0.00000 183 3.1863 0.00000 184 3.2857 0.00000 185 3.3590 0.00000 186 3.4978 0.00000 187 3.5753 0.00000 188 3.7617 0.00000 189 3.7790 0.00000 190 3.7837 0.00000 191 3.8164 0.00000 192 3.9547 0.00000 193 4.1306 0.00000 194 4.1341 0.00000 195 4.1564 0.00000 196 4.2226 0.00000 197 4.3011 0.00000 198 4.4773 0.00000 199 4.5420 0.00000 200 4.6343 0.00000 201 4.7223 0.00000 202 4.9628 0.00000 203 4.9753 0.00000 204 5.0470 0.00000 205 5.1808 0.00000 206 5.2405 0.00000 207 5.2907 0.00000 208 5.3018 0.00000 209 5.3500 0.00000 210 5.3528 0.00000 211 5.4874 0.00000 212 5.5033 0.00000 213 5.5700 0.00000 214 5.5940 0.00000 215 5.6553 0.00000 216 5.6771 0.00000 217 5.7333 0.00000 218 5.7927 0.00000 219 5.8318 0.00000 220 5.8851 0.00000 221 5.9013 0.00000 222 5.9681 0.00000 223 5.9856 0.00000 224 6.0617 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5110 2.00000 2 -28.5020 2.00000 3 -26.3525 2.00000 4 -26.3480 2.00000 5 -25.6953 2.00000 6 -25.6501 2.00000 7 -25.4884 2.00000 8 -25.4503 2.00000 9 -25.3608 2.00000 10 -25.2470 2.00000 11 -25.0451 2.00000 12 -25.0235 2.00000 13 -24.6651 2.00000 14 -24.6523 2.00000 15 -24.4246 2.00000 16 -24.4185 2.00000 17 -24.4103 2.00000 18 -24.4073 2.00000 19 -24.2030 2.00000 20 -24.1706 2.00000 21 -24.1122 2.00000 22 -24.0341 2.00000 23 -23.3047 2.00000 24 -23.2928 2.00000 25 -23.1253 2.00000 26 -23.1246 2.00000 27 -22.1551 2.00000 28 -22.1545 2.00000 29 -21.8484 2.00000 30 -21.8474 2.00000 31 -21.5688 2.00000 32 -21.5267 2.00000 33 -21.2716 2.00000 34 -21.2188 2.00000 35 -20.3484 2.00000 36 -20.3114 2.00000 37 -20.2861 2.00000 38 -20.2762 2.00000 39 -20.0627 2.00000 40 -20.0255 2.00000 41 -14.8086 2.00000 42 -14.6327 2.00000 43 -14.2134 2.00000 44 -14.2015 2.00000 45 -13.8554 2.00000 46 -13.7760 2.00000 47 -13.3119 2.00000 48 -13.2604 2.00000 49 -13.0783 2.00000 50 -13.0127 2.00000 51 -12.7698 2.00000 52 -12.7402 2.00000 53 -12.5610 2.00000 54 -12.4951 2.00000 55 -11.9721 2.00000 56 -11.9180 2.00000 57 -11.5869 2.00000 58 -11.5121 2.00000 59 -11.4730 2.00000 60 -11.2765 2.00000 61 -11.2480 2.00000 62 -11.2162 2.00000 63 -10.9693 2.00000 64 -10.8507 2.00000 65 -10.8161 2.00000 66 -10.7659 2.00000 67 -10.7161 2.00000 68 -10.6367 2.00000 69 -10.5699 2.00000 70 -10.4762 2.00000 71 -10.2818 2.00000 72 -10.2086 2.00000 73 -10.1035 2.00000 74 -10.0649 2.00000 75 -10.0285 2.00000 76 -9.9858 2.00000 77 -9.9612 2.00000 78 -9.9556 2.00000 79 -9.7715 2.00000 80 -9.7552 2.00000 81 -9.6781 2.00000 82 -9.5725 2.00000 83 -9.5565 2.00000 84 -9.4575 2.00000 85 -9.1200 2.00000 86 -8.8782 2.00000 87 -8.8021 2.00000 88 -8.7056 2.00000 89 -8.5677 2.00000 90 -8.5446 2.00000 91 -8.3891 2.00000 92 -8.3597 2.00000 93 -8.3098 2.00000 94 -8.2768 2.00000 95 -8.1949 2.00000 96 -8.1154 2.00000 97 -8.0881 2.00000 98 -8.0738 2.00000 99 -8.0469 2.00000 100 -8.0240 2.00000 101 -8.0025 2.00000 102 -7.9642 2.00000 103 -7.9204 2.00000 104 -7.8180 2.00000 105 -7.8024 2.00000 106 -7.7502 2.00000 107 -7.7293 2.00000 108 -7.6955 2.00000 109 -7.6461 2.00000 110 -7.5243 2.00000 111 -7.4829 2.00000 112 -7.4748 2.00000 113 -7.4367 2.00000 114 -7.4278 2.00000 115 -7.0687 2.00000 116 -7.0265 2.00000 117 -6.8261 2.00000 118 -6.8118 2.00000 119 -6.7232 2.00000 120 -6.7041 2.00000 121 -6.6705 2.00000 122 -6.6225 2.00000 123 -6.4100 2.00000 124 -6.3971 2.00000 125 -6.3377 2.00000 126 -6.3253 2.00000 127 -6.2795 2.00000 128 -6.1932 2.00000 129 -6.1692 2.00000 130 -6.1562 2.00000 131 -6.0850 2.00000 132 -6.0618 2.00000 133 -5.3731 2.00000 134 -5.3387 2.00000 135 -5.2905 2.00000 136 -5.2043 2.00000 137 -4.9949 2.00000 138 -4.9586 2.00000 139 -4.8175 2.00000 140 -4.7849 2.00000 141 -4.4916 2.00000 142 -4.4863 2.00000 143 -4.3587 2.00000 144 -4.3031 2.00000 145 -4.2644 2.00000 146 -4.2174 2.00000 147 -3.9367 2.00000 148 -3.9295 2.00000 149 -3.7755 2.00000 150 -3.7645 2.00000 151 -3.6929 2.00000 152 -3.6902 2.00000 153 -3.5186 2.00000 154 -3.4488 2.00000 155 -2.4288 2.00000 156 -2.3998 2.00000 157 -2.2118 2.00000 158 -2.1614 2.00000 159 -1.9425 2.00000 160 -1.9300 2.00000 161 -1.1679 0.00000 162 -0.4557 0.00000 163 0.3417 0.00000 164 0.4214 0.00000 165 0.7656 0.00000 166 1.1575 0.00000 167 1.5266 0.00000 168 1.6125 0.00000 169 1.7950 0.00000 170 1.8649 0.00000 171 2.1924 0.00000 172 2.3544 0.00000 173 2.4701 0.00000 174 2.4926 0.00000 175 2.5998 0.00000 176 2.7378 0.00000 177 2.7762 0.00000 178 2.9326 0.00000 179 3.0775 0.00000 180 3.0982 0.00000 181 3.1471 0.00000 182 3.1654 0.00000 183 3.3091 0.00000 184 3.3839 0.00000 185 3.3896 0.00000 186 3.4990 0.00000 187 3.5396 0.00000 188 3.7169 0.00000 189 3.7792 0.00000 190 3.8451 0.00000 191 3.9113 0.00000 192 4.0571 0.00000 193 4.1900 0.00000 194 4.2445 0.00000 195 4.2954 0.00000 196 4.3750 0.00000 197 4.4806 0.00000 198 4.5256 0.00000 199 4.6394 0.00000 200 4.6547 0.00000 201 4.8231 0.00000 202 4.8276 0.00000 203 4.8966 0.00000 204 4.9917 0.00000 205 5.0149 0.00000 206 5.1286 0.00000 207 5.1605 0.00000 208 5.2213 0.00000 209 5.3044 0.00000 210 5.4166 0.00000 211 5.4300 0.00000 212 5.5270 0.00000 213 5.5436 0.00000 214 5.5595 0.00000 215 5.6623 0.00000 216 5.6704 0.00000 217 5.7549 0.00000 218 5.7912 0.00000 219 5.8150 0.00000 220 5.8513 0.00000 221 5.9118 0.00000 222 5.9422 0.00000 223 6.0168 0.00000 224 6.0349 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5087 2.00000 2 -28.5087 2.00000 3 -26.3506 2.00000 4 -26.3506 2.00000 5 -25.6613 2.00000 6 -25.6613 2.00000 7 -25.5292 2.00000 8 -25.5292 2.00000 9 -25.2094 2.00000 10 -25.2094 2.00000 11 -25.0656 2.00000 12 -25.0656 2.00000 13 -24.6041 2.00000 14 -24.6041 2.00000 15 -24.4140 2.00000 16 -24.4140 2.00000 17 -24.3687 2.00000 18 -24.3687 2.00000 19 -24.3081 2.00000 20 -24.3081 2.00000 21 -24.0782 2.00000 22 -24.0782 2.00000 23 -23.2982 2.00000 24 -23.2982 2.00000 25 -23.1249 2.00000 26 -23.1249 2.00000 27 -22.1581 2.00000 28 -22.1581 2.00000 29 -21.8171 2.00000 30 -21.8171 2.00000 31 -21.5699 2.00000 32 -21.5699 2.00000 33 -21.2568 2.00000 34 -21.2568 2.00000 35 -20.3307 2.00000 36 -20.3307 2.00000 37 -20.2668 2.00000 38 -20.2668 2.00000 39 -20.0509 2.00000 40 -20.0509 2.00000 41 -14.6884 2.00000 42 -14.6884 2.00000 43 -14.2078 2.00000 44 -14.2078 2.00000 45 -13.6133 2.00000 46 -13.6133 2.00000 47 -13.4247 2.00000 48 -13.4247 2.00000 49 -12.8985 2.00000 50 -12.8985 2.00000 51 -12.8124 2.00000 52 -12.8124 2.00000 53 -12.6134 2.00000 54 -12.6134 2.00000 55 -11.9035 2.00000 56 -11.9035 2.00000 57 -11.6300 2.00000 58 -11.6300 2.00000 59 -11.4742 2.00000 60 -11.4742 2.00000 61 -11.2810 2.00000 62 -11.2810 2.00000 63 -10.9002 2.00000 64 -10.9002 2.00000 65 -10.7670 2.00000 66 -10.7670 2.00000 67 -10.7414 2.00000 68 -10.7414 2.00000 69 -10.5694 2.00000 70 -10.5694 2.00000 71 -10.2773 2.00000 72 -10.2773 2.00000 73 -10.0824 2.00000 74 -10.0824 2.00000 75 -10.0157 2.00000 76 -10.0157 2.00000 77 -9.8267 2.00000 78 -9.8267 2.00000 79 -9.7176 2.00000 80 -9.7176 2.00000 81 -9.6988 2.00000 82 -9.6988 2.00000 83 -9.5744 2.00000 84 -9.5744 2.00000 85 -8.9909 2.00000 86 -8.9909 2.00000 87 -8.6963 2.00000 88 -8.6963 2.00000 89 -8.5084 2.00000 90 -8.5084 2.00000 91 -8.4413 2.00000 92 -8.4413 2.00000 93 -8.3218 2.00000 94 -8.3218 2.00000 95 -8.1405 2.00000 96 -8.1405 2.00000 97 -8.0765 2.00000 98 -8.0765 2.00000 99 -8.0093 2.00000 100 -8.0093 2.00000 101 -7.9377 2.00000 102 -7.9377 2.00000 103 -7.8383 2.00000 104 -7.8383 2.00000 105 -7.7465 2.00000 106 -7.7465 2.00000 107 -7.7216 2.00000 108 -7.7216 2.00000 109 -7.5567 2.00000 110 -7.5567 2.00000 111 -7.4694 2.00000 112 -7.4694 2.00000 113 -7.4317 2.00000 114 -7.4317 2.00000 115 -7.0801 2.00000 116 -7.0801 2.00000 117 -6.8690 2.00000 118 -6.8690 2.00000 119 -6.6984 2.00000 120 -6.6984 2.00000 121 -6.6694 2.00000 122 -6.6694 2.00000 123 -6.4326 2.00000 124 -6.4326 2.00000 125 -6.2995 2.00000 126 -6.2995 2.00000 127 -6.1980 2.00000 128 -6.1980 2.00000 129 -6.1449 2.00000 130 -6.1449 2.00000 131 -6.0066 2.00000 132 -6.0066 2.00000 133 -5.3137 2.00000 134 -5.3137 2.00000 135 -5.2369 2.00000 136 -5.2369 2.00000 137 -5.0029 2.00000 138 -5.0029 2.00000 139 -4.7873 2.00000 140 -4.7873 2.00000 141 -4.4734 2.00000 142 -4.4734 2.00000 143 -4.3204 2.00000 144 -4.3204 2.00000 145 -4.2488 2.00000 146 -4.2488 2.00000 147 -3.9266 2.00000 148 -3.9266 2.00000 149 -3.7656 2.00000 150 -3.7656 2.00000 151 -3.7101 2.00000 152 -3.7101 2.00000 153 -3.4870 2.00000 154 -3.4870 2.00000 155 -2.4190 2.00000 156 -2.4190 2.00000 157 -2.1896 2.00000 158 -2.1896 2.00000 159 -1.9345 2.00000 160 -1.9345 2.00000 161 -1.0947 0.00000 162 -1.0947 0.00000 163 0.4104 0.00000 164 0.4104 0.00000 165 1.2336 0.00000 166 1.2336 0.00000 167 1.5819 0.00000 168 1.5819 0.00000 169 1.8933 0.00000 170 1.8933 0.00000 171 2.1594 0.00000 172 2.1594 0.00000 173 2.4758 0.00000 174 2.4758 0.00000 175 2.6613 0.00000 176 2.6613 0.00000 177 2.9087 0.00000 178 2.9087 0.00000 179 3.0274 0.00000 180 3.0274 0.00000 181 3.1164 0.00000 182 3.1164 0.00000 183 3.2458 0.00000 184 3.2458 0.00000 185 3.4086 0.00000 186 3.4086 0.00000 187 3.6074 0.00000 188 3.6074 0.00000 189 3.7665 0.00000 190 3.7665 0.00000 191 3.9488 0.00000 192 3.9488 0.00000 193 4.2916 0.00000 194 4.2916 0.00000 195 4.4195 0.00000 196 4.4195 0.00000 197 4.5053 0.00000 198 4.5053 0.00000 199 4.6127 0.00000 200 4.6127 0.00000 201 4.7697 0.00000 202 4.7697 0.00000 203 4.9548 0.00000 204 4.9548 0.00000 205 5.0137 0.00000 206 5.0137 0.00000 207 5.1977 0.00000 208 5.1977 0.00000 209 5.2187 0.00000 210 5.2187 0.00000 211 5.4484 0.00000 212 5.4484 0.00000 213 5.5482 0.00000 214 5.5482 0.00000 215 5.6317 0.00000 216 5.6317 0.00000 217 5.7064 0.00000 218 5.7064 0.00000 219 5.8414 0.00000 220 5.8414 0.00000 221 5.9294 0.00000 222 5.9294 0.00000 223 5.9740 0.00000 224 5.9740 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5067 2.00000 2 -28.5063 2.00000 3 -26.3514 2.00000 4 -26.3489 2.00000 5 -25.6569 2.00000 6 -25.6407 2.00000 7 -25.5540 2.00000 8 -25.5438 2.00000 9 -25.2085 2.00000 10 -25.1862 2.00000 11 -25.0883 2.00000 12 -25.0768 2.00000 13 -24.6690 2.00000 14 -24.6672 2.00000 15 -24.4210 2.00000 16 -24.4139 2.00000 17 -24.4124 2.00000 18 -24.4082 2.00000 19 -24.1894 2.00000 20 -24.1886 2.00000 21 -24.0693 2.00000 22 -24.0644 2.00000 23 -23.3056 2.00000 24 -23.2914 2.00000 25 -23.1265 2.00000 26 -23.1242 2.00000 27 -22.1570 2.00000 28 -22.1527 2.00000 29 -21.8563 2.00000 30 -21.8450 2.00000 31 -21.5564 2.00000 32 -21.5251 2.00000 33 -21.2768 2.00000 34 -21.2221 2.00000 35 -20.3496 2.00000 36 -20.3138 2.00000 37 -20.2813 2.00000 38 -20.2774 2.00000 39 -20.0689 2.00000 40 -20.0191 2.00000 41 -14.7623 2.00000 42 -14.7146 2.00000 43 -14.2167 2.00000 44 -14.1989 2.00000 45 -13.7267 2.00000 46 -13.7132 2.00000 47 -13.4054 2.00000 48 -13.3465 2.00000 49 -13.0772 2.00000 50 -13.0363 2.00000 51 -12.8015 2.00000 52 -12.7274 2.00000 53 -12.5423 2.00000 54 -12.5312 2.00000 55 -11.8511 2.00000 56 -11.7645 2.00000 57 -11.6712 2.00000 58 -11.6432 2.00000 59 -11.4365 2.00000 60 -11.3141 2.00000 61 -11.2896 2.00000 62 -11.1284 2.00000 63 -10.9673 2.00000 64 -10.8750 2.00000 65 -10.8044 2.00000 66 -10.7902 2.00000 67 -10.7325 2.00000 68 -10.6559 2.00000 69 -10.5948 2.00000 70 -10.4451 2.00000 71 -10.2276 2.00000 72 -10.2157 2.00000 73 -10.0741 2.00000 74 -10.0729 2.00000 75 -10.0209 2.00000 76 -9.9816 2.00000 77 -9.9668 2.00000 78 -9.9282 2.00000 79 -9.7321 2.00000 80 -9.6772 2.00000 81 -9.6756 2.00000 82 -9.6693 2.00000 83 -9.5521 2.00000 84 -9.5331 2.00000 85 -9.0703 2.00000 86 -9.0157 2.00000 87 -8.7468 2.00000 88 -8.7333 2.00000 89 -8.6121 2.00000 90 -8.5546 2.00000 91 -8.3909 2.00000 92 -8.3689 2.00000 93 -8.2850 2.00000 94 -8.2723 2.00000 95 -8.1582 2.00000 96 -8.1560 2.00000 97 -8.0990 2.00000 98 -8.0845 2.00000 99 -8.0356 2.00000 100 -8.0336 2.00000 101 -7.9747 2.00000 102 -7.9612 2.00000 103 -7.8761 2.00000 104 -7.8399 2.00000 105 -7.7672 2.00000 106 -7.7414 2.00000 107 -7.6579 2.00000 108 -7.6496 2.00000 109 -7.5736 2.00000 110 -7.5462 2.00000 111 -7.5429 2.00000 112 -7.4535 2.00000 113 -7.4350 2.00000 114 -7.3867 2.00000 115 -7.1678 2.00000 116 -7.0301 2.00000 117 -6.9703 2.00000 118 -6.7534 2.00000 119 -6.7242 2.00000 120 -6.7111 2.00000 121 -6.6578 2.00000 122 -6.6450 2.00000 123 -6.4549 2.00000 124 -6.3744 2.00000 125 -6.3443 2.00000 126 -6.2731 2.00000 127 -6.2546 2.00000 128 -6.2140 2.00000 129 -6.1712 2.00000 130 -6.1587 2.00000 131 -6.0749 2.00000 132 -6.0629 2.00000 133 -5.3983 2.00000 134 -5.3168 2.00000 135 -5.2812 2.00000 136 -5.1797 2.00000 137 -5.0042 2.00000 138 -4.9309 2.00000 139 -4.8262 2.00000 140 -4.8226 2.00000 141 -4.5241 2.00000 142 -4.4137 2.00000 143 -4.3782 2.00000 144 -4.3226 2.00000 145 -4.2428 2.00000 146 -4.2242 2.00000 147 -3.9377 2.00000 148 -3.9221 2.00000 149 -3.8198 2.00000 150 -3.7344 2.00000 151 -3.7032 2.00000 152 -3.7025 2.00000 153 -3.4983 2.00000 154 -3.4475 2.00000 155 -2.4384 2.00000 156 -2.3995 2.00000 157 -2.2198 2.00000 158 -2.1481 2.00000 159 -1.9426 2.00000 160 -1.9256 2.00000 161 -0.9047 0.00000 162 -0.7507 0.00000 163 0.2082 0.00000 164 0.3190 0.00000 165 0.9189 0.00000 166 1.0860 0.00000 167 1.5560 0.00000 168 1.6913 0.00000 169 2.0604 0.00000 170 2.1025 0.00000 171 2.1141 0.00000 172 2.3022 0.00000 173 2.4930 0.00000 174 2.5554 0.00000 175 2.6525 0.00000 176 2.6846 0.00000 177 2.8511 0.00000 178 2.9268 0.00000 179 3.0013 0.00000 180 3.1228 0.00000 181 3.1518 0.00000 182 3.1780 0.00000 183 3.2504 0.00000 184 3.2716 0.00000 185 3.3495 0.00000 186 3.4362 0.00000 187 3.6061 0.00000 188 3.6352 0.00000 189 3.7214 0.00000 190 3.7326 0.00000 191 3.9003 0.00000 192 3.9337 0.00000 193 4.1789 0.00000 194 4.1874 0.00000 195 4.3462 0.00000 196 4.4065 0.00000 197 4.4979 0.00000 198 4.5077 0.00000 199 4.6735 0.00000 200 4.7013 0.00000 201 4.8068 0.00000 202 4.8674 0.00000 203 4.8676 0.00000 204 4.9936 0.00000 205 5.0165 0.00000 206 5.0236 0.00000 207 5.0651 0.00000 208 5.2108 0.00000 209 5.2662 0.00000 210 5.3729 0.00000 211 5.4130 0.00000 212 5.5080 0.00000 213 5.6021 0.00000 214 5.6125 0.00000 215 5.6651 0.00000 216 5.6727 0.00000 217 5.7051 0.00000 218 5.7407 0.00000 219 5.7870 0.00000 220 5.8447 0.00000 221 5.8935 0.00000 222 5.8938 0.00000 223 5.9455 0.00000 224 6.0200 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.003 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.013 -0.004 0.015 -0.001 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289194 Edisp (eV): -5.31211 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78693.72765 79084.02555-85605.10211 -394.77663 385.74176 322.70767 Hartree 83469.81946 83806.54589-77844.62585 -201.78374 188.50174 187.80543 E(xc) -1470.70083 -1470.11185 -1473.80821 -0.92759 1.03128 0.87912 Local ************************159084.10490 560.30952 -535.09705 -483.67902 n-local -842.89536 -835.60912 -856.97543 -3.03041 0.74231 1.04945 augment 207.08583 208.87662 219.99635 2.31663 -2.54013 -1.64466 Kinetic 6067.49707 6080.16892 6266.36070 38.34593 -38.08876 -28.21779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70699 -6.44132 -5.83190 0.07869 -0.13038 -0.00918 ------------------------------------------------------------------------------------- Total 3.16157 1.03737 -3.14291 0.53240 0.16076 -1.10897 in kB 2.72908 0.89546 -2.71296 0.45956 0.13877 -0.95727 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.328E+01 0.152E+01 0.145E+03 -.272E+01 -.994E+00 -.146E+03 -.564E+00 -.543E+00 0.150E+01 -.379E-03 0.999E-04 -.580E-03 0.328E+01 0.152E+01 0.145E+03 -.272E+01 -.994E+00 -.146E+03 -.564E+00 -.543E+00 0.150E+01 -.379E-03 0.999E-04 -.580E-03 -.122E+00 0.678E+00 -.280E+03 -.126E+00 -.129E+01 0.279E+03 0.249E+00 0.624E+00 0.110E+01 -.399E-03 -.231E-03 -.195E-03 -.122E+00 0.678E+00 -.280E+03 -.126E+00 -.129E+01 0.279E+03 0.249E+00 0.624E+00 0.110E+01 -.399E-03 -.231E-03 -.195E-03 -.940E+01 -.683E+01 -.289E+03 0.807E+01 0.837E+01 0.283E+03 0.131E+01 -.153E+01 0.593E+01 0.398E-02 0.686E-03 -.128E-02 0.518E+01 0.222E+01 0.992E+03 -.641E+01 -.510E+01 -.998E+03 0.122E+01 0.284E+01 0.613E+01 -.210E-02 -.771E-02 -.291E-02 -.940E+01 -.683E+01 -.289E+03 0.807E+01 0.837E+01 0.283E+03 0.131E+01 -.153E+01 0.593E+01 0.398E-02 0.686E-03 -.128E-02 0.518E+01 0.222E+01 0.992E+03 -.641E+01 -.510E+01 -.998E+03 0.122E+01 0.284E+01 0.613E+01 -.210E-02 -.771E-02 -.291E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 -.733E-03 0.700E-02 -.988E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.186E+02 -.110E-01 -.126E-01 -.198E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 -.733E-03 0.700E-02 -.988E-03 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.168E+03 -.115E+04 0.337E+02 -.254E+02 0.186E+02 -.110E-01 -.126E-01 -.198E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.185E+01 -.109E+02 -.304E+02 0.102E-01 0.566E-02 -.584E-02 -.149E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.422E+02 0.329E+02 -.556E-02 -.330E-02 0.321E-02 -.150E+02 -.897E+02 -.858E+03 0.169E+02 0.101E+03 0.888E+03 -.185E+01 -.109E+02 -.304E+02 0.102E-01 0.566E-02 -.584E-02 -.149E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.422E+02 0.329E+02 -.556E-02 -.330E-02 0.321E-02 0.696E+01 -.202E+03 0.350E+02 -.922E+01 0.243E+03 -.658E+02 0.225E+01 -.409E+02 0.308E+02 0.967E-02 0.306E-02 -.394E-02 0.604E+02 0.978E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.132E+02 -.293E+02 -.463E-02 -.840E-02 -.945E-02 0.696E+01 -.202E+03 0.350E+02 -.922E+01 0.243E+03 -.658E+02 0.225E+01 -.409E+02 0.308E+02 0.967E-02 0.306E-02 -.394E-02 0.604E+02 0.978E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.132E+02 -.293E+02 -.463E-02 -.840E-02 -.945E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.800E+01 -.894E-03 -.674E-02 0.356E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.717E+01 -.217E-02 -.295E-02 -.326E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.171E+03 0.228E+03 0.341E+02 0.267E+02 0.800E+01 -.894E-03 -.674E-02 0.356E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.717E+01 -.217E-02 -.295E-02 -.326E-02 -.487E+01 -.159E+02 0.194E+03 -.107E+02 0.970E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 -.110E-01 0.293E-02 0.569E-03 0.158E+02 0.298E+02 0.595E+03 -.669E+01 -.411E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.683E-02 -.850E-03 -.115E-02 -.487E+01 -.159E+02 0.194E+03 -.107E+02 0.970E+01 -.229E+03 0.156E+02 0.623E+01 0.346E+02 -.110E-01 0.293E-02 0.569E-03 0.158E+02 0.298E+02 0.595E+03 -.669E+01 -.411E+02 -.568E+03 -.910E+01 0.112E+02 -.265E+02 -.683E-02 -.850E-03 -.115E-02 -.375E+02 0.404E+02 0.943E+02 0.734E+02 -.499E+02 -.752E+02 -.359E+02 0.946E+01 -.191E+02 -.291E-02 0.653E-02 -.747E-02 0.446E+02 -.548E+02 0.730E+03 -.671E+02 0.618E+02 -.718E+03 0.226E+02 -.700E+01 -.120E+02 -.454E-02 -.295E-02 0.895E-03 -.375E+02 0.404E+02 0.943E+02 0.734E+02 -.499E+02 -.752E+02 -.359E+02 0.946E+01 -.191E+02 -.291E-02 0.653E-02 -.747E-02 0.446E+02 -.548E+02 0.730E+03 -.671E+02 0.618E+02 -.718E+03 0.226E+02 -.700E+01 -.120E+02 -.454E-02 -.295E-02 0.895E-03 0.554E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.139E+03 0.205E+02 -.892E+01 -.314E+02 -.539E-02 -.298E-03 -.711E-02 -.581E+02 -.904E+01 0.521E+03 0.446E+02 -.401E+01 -.494E+03 0.135E+02 0.130E+02 -.266E+02 -.248E-02 0.575E-02 0.439E-03 0.554E+02 -.290E+02 0.170E+03 -.758E+02 0.379E+02 -.139E+03 0.205E+02 -.892E+01 -.314E+02 -.539E-02 -.298E-03 -.711E-02 -.581E+02 -.904E+01 0.521E+03 0.446E+02 -.401E+01 -.494E+03 0.135E+02 0.130E+02 -.266E+02 -.248E-02 0.575E-02 0.439E-03 0.331E+01 -.744E+01 -.755E+03 -.211E+02 0.903E+01 0.783E+03 0.178E+02 -.158E+01 -.281E+02 0.859E-02 0.649E-02 0.205E-02 0.319E+02 0.761E+01 -.108E+04 -.527E+02 0.885E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.756E-02 -.297E-02 0.635E-02 0.331E+01 -.744E+01 -.755E+03 -.211E+02 0.903E+01 0.783E+03 0.178E+02 -.158E+01 -.281E+02 0.859E-02 0.649E-02 0.205E-02 0.319E+02 0.761E+01 -.108E+04 -.527E+02 0.885E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.756E-02 -.297E-02 0.635E-02 0.265E+01 0.931E+00 -.787E+03 0.139E+02 0.165E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.217E-02 0.433E-02 -.180E-02 -.335E+02 0.102E+02 -.108E+04 0.556E+02 0.699E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 0.219E-02 -.233E-02 -.171E-02 0.265E+01 0.931E+00 -.787E+03 0.139E+02 0.165E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.217E-02 0.433E-02 -.180E-02 -.335E+02 0.102E+02 -.108E+04 0.556E+02 0.699E+01 0.110E+04 -.222E+02 -.172E+02 -.269E+02 0.219E-02 -.233E-02 -.171E-02 -.301E+02 -.332E+02 -.110E+04 0.552E+02 0.386E+02 0.107E+04 -.251E+02 -.539E+01 0.335E+02 0.287E-02 -.432E-02 0.205E-02 0.641E+01 -.929E+01 -.395E+03 -.514E+01 0.249E+02 0.419E+03 -.128E+01 -.156E+02 -.245E+02 0.441E-02 -.110E-01 0.282E-02 -.301E+02 -.332E+02 -.110E+04 0.552E+02 0.386E+02 0.107E+04 -.251E+02 -.539E+01 0.335E+02 0.287E-02 -.432E-02 0.205E-02 0.641E+01 -.929E+01 -.395E+03 -.514E+01 0.249E+02 0.419E+03 -.128E+01 -.156E+02 -.245E+02 0.441E-02 -.110E-01 0.282E-02 0.913E+01 -.535E+02 -.245E+02 -.108E+02 0.599E+02 0.296E+02 0.167E+01 -.642E+01 -.508E+01 -.544E-03 -.286E-04 -.532E-03 0.127E+01 0.122E+02 0.173E+03 0.465E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.103E-02 0.161E-03 -.168E-03 0.913E+01 -.535E+02 -.245E+02 -.108E+02 0.599E+02 0.296E+02 0.167E+01 -.642E+01 -.508E+01 -.544E-03 -.286E-04 -.532E-03 0.127E+01 0.122E+02 0.173E+03 0.465E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.103E-02 0.161E-03 -.168E-03 -.500E+02 0.313E+02 -.386E+01 0.562E+02 -.357E+02 0.709E+01 -.620E+01 0.444E+01 -.321E+01 0.546E-04 -.140E-03 -.112E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 -.534E-03 -.177E-03 -.555E-03 -.500E+02 0.313E+02 -.386E+01 0.562E+02 -.357E+02 0.709E+01 -.620E+01 0.444E+01 -.321E+01 0.546E-04 -.140E-03 -.112E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.285E+02 -.137E+03 0.540E+01 -.504E+01 0.219E+01 -.534E-03 -.177E-03 -.555E-03 0.567E+02 0.511E+02 0.552E+02 -.628E+02 -.562E+02 -.579E+02 0.611E+01 0.504E+01 0.268E+01 -.328E-03 0.351E-03 -.653E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.261E+00 0.711E-03 0.891E-04 -.566E-03 0.567E+02 0.511E+02 0.552E+02 -.628E+02 -.562E+02 -.579E+02 0.611E+01 0.504E+01 0.268E+01 -.328E-03 0.351E-03 -.653E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.261E+00 0.711E-03 0.891E-04 -.566E-03 0.249E+02 -.581E+02 0.229E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.662E+00 0.167E-03 -.159E-03 -.543E-03 -.866E+01 0.221E+02 0.190E+03 0.925E+01 -.276E+02 -.195E+03 -.575E+00 0.546E+01 0.478E+01 0.134E-03 0.206E-03 -.389E-04 0.249E+02 -.581E+02 0.229E+02 -.278E+02 0.654E+02 -.236E+02 0.288E+01 -.731E+01 0.662E+00 0.167E-03 -.159E-03 -.543E-03 -.866E+01 0.221E+02 0.190E+03 0.925E+01 -.276E+02 -.195E+03 -.575E+00 0.546E+01 0.478E+01 0.134E-03 0.206E-03 -.389E-04 -.678E+02 -.198E+02 0.748E+02 0.750E+02 0.213E+02 -.780E+02 -.719E+01 -.151E+01 0.316E+01 0.429E-04 -.341E-04 -.737E-03 0.123E+01 -.236E+01 0.162E+03 -.461E+01 0.290E+01 -.167E+03 0.341E+01 -.530E+00 0.469E+01 0.434E-04 0.231E-03 -.642E-04 -.678E+02 -.198E+02 0.748E+02 0.750E+02 0.213E+02 -.780E+02 -.719E+01 -.151E+01 0.316E+01 0.429E-04 -.341E-04 -.737E-03 0.123E+01 -.236E+01 0.162E+03 -.461E+01 0.290E+01 -.167E+03 0.341E+01 -.530E+00 0.469E+01 0.434E-04 0.231E-03 -.642E-04 0.299E+02 0.262E+02 0.822E+02 -.320E+02 -.300E+02 -.860E+02 0.217E+01 0.380E+01 0.383E+01 -.232E-03 0.156E-03 0.613E-04 -.597E+02 -.337E+02 0.115E+03 0.666E+02 0.377E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 0.360E-04 0.804E-03 -.324E-03 0.299E+02 0.262E+02 0.822E+02 -.320E+02 -.300E+02 -.860E+02 0.217E+01 0.380E+01 0.383E+01 -.232E-03 0.156E-03 0.613E-04 -.597E+02 -.337E+02 0.115E+03 0.666E+02 0.377E+02 -.116E+03 -.683E+01 -.397E+01 0.163E+01 0.360E-04 0.804E-03 -.324E-03 0.299E+01 -.207E+02 -.399E+02 -.417E+01 0.250E+02 0.342E+02 0.118E+01 -.424E+01 0.569E+01 0.603E-03 0.427E-03 0.216E-04 0.157E+02 0.627E+02 -.149E+03 -.159E+02 -.700E+02 0.147E+03 0.298E+00 0.720E+01 0.244E+01 0.404E-03 -.279E-03 0.102E-05 0.299E+01 -.207E+02 -.399E+02 -.417E+01 0.250E+02 0.342E+02 0.118E+01 -.424E+01 0.569E+01 0.603E-03 0.427E-03 0.216E-04 0.157E+02 0.627E+02 -.149E+03 -.159E+02 -.700E+02 0.147E+03 0.298E+00 0.720E+01 0.244E+01 0.404E-03 -.279E-03 0.102E-05 -.492E+02 0.134E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.622E+01 0.395E+01 0.138E+01 0.555E-03 0.689E-03 -.459E-05 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.113E-03 -.328E-03 0.659E-03 -.492E+02 0.134E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.622E+01 0.395E+01 0.138E+01 0.555E-03 0.689E-03 -.459E-05 -.515E+02 -.199E+02 -.149E+03 0.578E+02 0.224E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.113E-03 -.328E-03 0.659E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.312E-03 -.269E-04 -.452E-03 0.524E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.653E+01 -.240E+01 0.315E+01 0.227E-03 -.104E-03 -.336E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.312E-03 -.269E-04 -.452E-03 0.524E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.653E+01 -.240E+01 0.315E+01 0.227E-03 -.104E-03 -.336E-03 -.328E+01 -.137E+02 -.491E+02 0.439E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.398E-04 0.200E-03 -.915E-04 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.598E-01 0.744E+01 0.215E+01 0.402E-03 -.506E-04 -.318E-03 -.328E+01 -.137E+02 -.491E+02 0.439E+01 0.175E+02 0.439E+02 -.113E+01 -.379E+01 0.518E+01 -.398E-04 0.200E-03 -.915E-04 -.130E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.598E-01 0.744E+01 0.215E+01 0.402E-03 -.506E-04 -.318E-03 0.607E+02 -.534E+02 -.211E+03 -.668E+02 0.588E+02 0.213E+03 0.615E+01 -.533E+01 -.226E+01 -.239E-03 -.188E-03 0.317E-03 0.386E+02 0.113E+02 -.411E+01 -.452E+02 -.129E+02 0.710E-01 0.664E+01 0.165E+01 0.400E+01 -.229E-03 -.648E-03 -.769E-04 0.607E+02 -.534E+02 -.211E+03 -.668E+02 0.588E+02 0.213E+03 0.615E+01 -.533E+01 -.226E+01 -.239E-03 -.188E-03 0.317E-03 0.386E+02 0.113E+02 -.411E+01 -.452E+02 -.129E+02 0.710E-01 0.664E+01 0.165E+01 0.400E+01 -.229E-03 -.648E-03 -.769E-04 -.125E+02 0.533E+02 -.245E+03 0.137E+02 -.591E+02 0.251E+03 -.126E+01 0.577E+01 -.605E+01 0.427E-03 -.218E-03 -.810E-04 -.331E+02 0.221E+02 -.625E+01 0.394E+02 -.248E+02 0.237E+01 -.633E+01 0.269E+01 0.385E+01 -.148E-03 -.717E-03 0.269E-03 -.125E+02 0.533E+02 -.245E+03 0.137E+02 -.591E+02 0.251E+03 -.126E+01 0.577E+01 -.605E+01 0.427E-03 -.218E-03 -.810E-04 -.331E+02 0.221E+02 -.625E+01 0.394E+02 -.248E+02 0.237E+01 -.633E+01 0.269E+01 0.385E+01 -.148E-03 -.717E-03 0.269E-03 ----------------------------------------------------------------------------------------------- -.289E+01 0.380E+02 0.151E+03 -.810E-12 0.217E-12 -.265E-11 0.291E+01 -.380E+02 -.150E+03 -.181E-01 -.479E-01 -.641E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23115 -0.11847 15.13357 0.002854 -0.000369 0.005966 3.37408 4.83183 15.13357 0.002854 -0.000369 0.005966 6.95483 9.13496 21.22850 -0.001314 0.004410 -0.000809 3.34960 4.18466 21.22850 -0.001314 0.004410 -0.000809 3.25669 8.19466 19.01001 -0.010026 0.007725 0.000986 3.80790 1.51096 12.62251 -0.003508 -0.051259 0.014780 6.86192 3.24436 19.01001 -0.010026 0.007725 0.000986 0.20266 6.46126 12.62251 -0.003508 -0.051259 0.014780 0.89498 2.45467 18.78829 0.008220 -0.001801 -0.002279 6.31038 7.39276 12.30370 0.025803 -0.000808 -0.003232 4.50022 7.40497 18.78829 0.008220 -0.001801 -0.002279 2.70515 2.44247 12.30370 0.025803 -0.000808 -0.003232 3.34128 8.74734 20.47953 -0.002746 -0.004493 -0.003285 3.89413 0.35076 11.76994 0.005167 0.030234 0.008272 6.94652 3.79705 20.47953 -0.002746 -0.004493 -0.003285 0.28890 5.30106 11.76994 0.005167 0.030234 0.008272 3.12338 9.33828 18.13666 -0.012054 -0.004354 -0.001254 3.56541 0.99182 14.09529 0.010538 0.019825 -0.016736 6.72862 4.38798 18.13666 -0.012054 -0.004354 -0.001254 -0.03983 5.94211 14.09529 0.010538 0.019825 -0.016736 2.09326 7.27678 18.95934 0.006404 0.013689 -0.002878 5.10793 2.28083 12.69717 -0.013622 0.000352 -0.008380 5.69850 2.32649 18.95934 0.006404 0.013689 -0.002878 1.50269 7.23112 12.69717 -0.013622 0.000352 -0.008380 1.11867 0.60141 16.57635 0.012794 -0.006904 -0.003144 5.42216 8.79503 14.20523 -0.000750 0.005668 0.019345 4.72390 5.55170 16.57635 0.012794 -0.006904 -0.003144 1.81692 3.84473 14.20523 -0.000750 0.005668 0.019345 1.84826 5.18441 16.62861 0.009507 0.011077 0.009089 4.89175 4.59383 13.89098 0.006515 0.008463 -0.002901 5.45350 0.23411 16.62861 0.009507 0.011077 0.009089 1.28651 9.54412 13.89098 0.006515 0.008463 -0.002901 0.51901 7.71259 15.87750 -0.002786 -0.016105 -0.014454 6.70882 1.89092 14.62893 0.007434 -0.001704 0.000210 4.12425 2.76229 15.87750 -0.002786 -0.016105 -0.014454 3.10358 6.84121 14.62893 0.007434 -0.001704 0.000210 1.27560 0.58264 20.65124 -0.001245 0.006079 -0.006786 1.26660 7.88865 22.00301 -0.019353 -0.008333 0.003727 4.88084 5.53293 20.65124 -0.001245 0.006079 -0.006786 4.87183 2.93836 22.00301 -0.019353 -0.008333 0.003727 1.78078 5.50714 20.77936 -0.004915 0.005615 -0.005694 1.84781 2.91124 21.97784 0.009708 -0.008294 0.004808 5.38601 0.55685 20.77936 -0.004915 0.005615 -0.005694 5.45304 7.86154 21.97784 0.009708 -0.008294 0.004808 3.44513 5.11191 23.16067 -0.001954 -0.000640 -0.003222 3.31671 3.37443 19.40173 -0.004895 -0.004941 -0.008473 7.05037 0.16161 23.16067 -0.001954 -0.000640 -0.003222 6.92194 8.32472 19.40173 -0.004895 -0.004941 -0.008473 0.93721 1.33954 17.18433 -0.003422 0.009743 0.004754 5.74927 8.26077 13.37008 0.000696 -0.001193 -0.011934 4.54245 6.28983 17.18433 -0.003422 0.009743 0.004754 2.14403 3.31048 13.37008 0.000696 -0.001193 -0.011934 1.84819 0.08909 16.97525 -0.003717 0.005782 -0.003238 4.73256 9.44721 13.91331 0.007164 -0.003957 -0.003809 5.45343 5.03939 16.97525 -0.003717 0.005782 -0.003238 1.12733 4.49691 13.91331 0.007164 -0.003957 -0.003809 1.12436 4.61244 16.31273 -0.008856 -0.012995 -0.006627 5.74305 5.12230 13.91979 0.001300 0.004594 0.001731 4.72960 9.56274 16.31273 -0.008856 -0.012995 -0.006627 2.13781 0.17200 13.91979 0.001300 0.004594 0.001731 1.47062 6.09413 16.53496 0.001584 -0.015374 0.002066 4.98476 3.83579 13.24209 0.003166 -0.004038 -0.003454 5.07585 1.14384 16.53496 0.001584 -0.015374 0.002066 1.37953 8.78609 13.24209 0.003166 -0.004038 -0.003454 1.40495 7.89329 15.48406 0.009411 0.003399 0.005244 6.10198 1.99719 13.79080 0.010167 -0.000020 0.008193 5.01019 2.94299 15.48406 0.009411 0.003399 0.005244 2.49675 6.94749 13.79080 0.010167 -0.000020 0.008193 0.16069 7.03073 15.17256 0.009158 0.002063 0.016595 0.32808 2.37519 14.41888 -0.006041 -0.004876 0.004054 3.76593 2.08044 15.17256 0.009158 0.002063 0.016595 3.93331 7.32549 14.41888 -0.006041 -0.004876 0.004054 1.11842 1.17297 19.85112 0.000137 -0.000397 0.017688 1.23580 6.95118 21.67122 -0.005686 -0.000575 0.001214 4.72365 6.12327 19.85112 0.000137 -0.000397 0.017688 4.84104 2.00088 21.67122 -0.005686 -0.000575 0.001214 2.09927 0.05699 20.45575 0.002002 -0.001780 -0.002628 2.10846 8.20589 21.57059 0.001161 0.004389 -0.008170 5.70450 5.00728 20.45575 0.002002 -0.001780 -0.002628 5.71370 3.25560 21.57059 0.001161 0.004389 -0.008170 0.97081 4.96507 20.55526 -0.005845 0.000261 -0.003694 1.00060 3.21540 21.55685 -0.006878 0.002645 -0.004252 4.57604 0.01477 20.55526 -0.005845 0.000261 -0.003694 4.60584 8.16569 21.55685 -0.006878 0.002645 -0.004252 1.94950 6.10585 19.96799 -0.007412 -0.005736 0.001400 1.85142 1.96270 21.68877 -0.003164 0.001934 0.006150 5.55474 1.15556 19.96799 -0.007412 -0.005736 0.001400 5.45665 6.91299 21.68877 -0.003164 0.001934 0.006150 2.72974 5.70776 23.44168 0.003051 0.004043 -0.012266 2.49473 3.16078 18.90014 0.000903 0.004172 -0.001462 6.33498 0.75747 23.44168 0.003051 0.004043 -0.012266 6.09996 8.11107 18.90014 0.000903 0.004172 -0.001462 -0.03910 -0.49123 23.87137 -0.012512 0.002279 0.005224 0.49986 7.98247 18.91493 -0.012143 0.002504 0.003568 3.56613 4.45906 23.87137 -0.012512 0.002279 0.005224 4.10509 3.03217 18.91493 -0.012143 0.002504 0.003568 ----------------------------------------------------------------------------------- total drift: 0.001635 0.001423 -0.001207 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7761308954 eV energy without entropy= -504.7761308941 energy(sigma->0) = -504.77613089 d Force = 0.2991544E-03[ 0.259E-03, 0.339E-03] d Energy = 0.3080641E-03-0.891E-05 d Force =-0.1423082E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1423081E+01-0.261E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000308 1 .order -0.000299 -0.000339 -0.000259 (g-gl).g = 0.208E-02 g.g = 0.196E-02 gl.gl = 0.155E-02 g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho = 0.782E-05 gamma = 1.33970 trial = 0.17211 opt step = 0.68845 (harmonic = 0.72849) maximal distance =0.00265381 next E = -504.776541 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6859705E-03 (-0.3382964E-01) number of electron 320.0000007 magnetization augmentation part 24.2921270 magnetization free energy = -0.499463338033E+03 energy without entropy= -0.499463338032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5774844E-03 (-0.7013412E-03) number of electron 320.0000007 magnetization augmentation part 24.2925316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.0237 free energy = -0.499463915517E+03 energy without entropy= -0.499463915516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4774873E-04 (-0.1899359E-04) number of electron 320.0000007 magnetization augmentation part 24.2922300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 1.0695 1.5121 free energy = -0.499463867768E+03 energy without entropy= -0.499463867768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8294868E-05 (-0.6571085E-05) number of electron 320.0000007 magnetization augmentation part 24.2922300 magnetization free energy = -0.499463859474E+03 energy without entropy= -0.499463859473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6317 2 -41.6317 3 -44.5963 4 -44.5963 5-100.0717 6 -96.0261 7-100.0717 8 -96.0261 9 -79.8440 10 -75.6847 11 -79.8440 12 -75.6847 13 -80.1676 14 -75.3048 15 -80.1676 16 -75.3048 17 -79.4041 18 -76.1665 19 -79.4041 20 -76.1665 21 -79.7541 22 -75.9267 23 -79.7541 24 -75.9267 25 -78.5479 26 -77.0816 27 -78.5479 28 -77.0816 29 -78.3947 30 -76.6503 31 -78.3947 32 -76.6503 33 -77.5354 34 -77.2803 35 -77.5354 36 -77.2803 37 -80.7374 38 -80.7385 39 -80.7374 40 -80.7385 41 -80.6955 42 -80.5443 43 -80.6955 44 -80.5443 45 -81.6502 46 -79.8848 47 -81.6502 48 -79.8848 49 -42.4781 50 -39.3842 51 -42.4781 52 -39.3842 53 -42.3334 54 -40.5048 55 -42.3334 56 -40.5048 57 -42.2796 58 -39.8280 59 -42.2796 60 -39.8280 61 -41.8317 62 -39.7636 63 -41.8317 64 -39.7636 65 -41.3600 66 -39.7187 67 -41.3600 68 -39.7187 69 -39.9952 70 -41.0004 71 -39.9952 72 -41.0004 73 -43.7411 74 -44.1744 75 -43.7411 76 -44.1744 77 -44.1001 78 -44.1329 79 -44.1001 80 -44.1329 81 -44.0213 82 -44.0744 83 -44.0213 84 -44.0744 85 -43.4344 86 -44.0202 87 -43.4344 88 -44.0202 89 -45.5146 90 -43.2775 91 -45.5146 92 -43.2775 93 -45.4700 94 -43.2258 95 -45.4700 96 -43.2258 E-fermi : -1.7142 XC(G=0): -4.2300 alpha+bet : -3.1374 Fermi energy: -1.7141991608 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5002 2.00000 3 -26.3533 2.00000 4 -26.3443 2.00000 5 -25.7131 2.00000 6 -25.6185 2.00000 7 -25.5096 2.00000 8 -25.4300 2.00000 9 -25.4064 2.00000 10 -25.1781 2.00000 11 -25.0512 2.00000 12 -25.0058 2.00000 13 -24.6100 2.00000 14 -24.6026 2.00000 15 -24.4235 2.00000 16 -24.4012 2.00000 17 -24.3801 2.00000 18 -24.3599 2.00000 19 -24.3148 2.00000 20 -24.3035 2.00000 21 -24.1327 2.00000 22 -24.0280 2.00000 23 -23.3078 2.00000 24 -23.2842 2.00000 25 -23.1254 2.00000 26 -23.1239 2.00000 27 -22.1532 2.00000 28 -22.1523 2.00000 29 -21.8225 2.00000 30 -21.8146 2.00000 31 -21.6169 2.00000 32 -21.5339 2.00000 33 -21.3068 2.00000 34 -21.1954 2.00000 35 -20.3695 2.00000 36 -20.3144 2.00000 37 -20.2740 2.00000 38 -20.2429 2.00000 39 -20.0927 2.00000 40 -20.0117 2.00000 41 -14.8334 2.00000 42 -14.4387 2.00000 43 -14.2157 2.00000 44 -14.1927 2.00000 45 -13.8494 2.00000 46 -13.7227 2.00000 47 -13.4546 2.00000 48 -13.1264 2.00000 49 -12.9529 2.00000 50 -12.8378 2.00000 51 -12.8276 2.00000 52 -12.7948 2.00000 53 -12.5872 2.00000 54 -12.5579 2.00000 55 -12.0604 2.00000 56 -11.8466 2.00000 57 -11.7592 2.00000 58 -11.6199 2.00000 59 -11.5646 2.00000 60 -11.3289 2.00000 61 -11.2985 2.00000 62 -11.2144 2.00000 63 -11.0168 2.00000 64 -10.8261 2.00000 65 -10.8135 2.00000 66 -10.7246 2.00000 67 -10.6856 2.00000 68 -10.6804 2.00000 69 -10.5823 2.00000 70 -10.4567 2.00000 71 -10.4018 2.00000 72 -10.2180 2.00000 73 -10.1620 2.00000 74 -10.0488 2.00000 75 -10.0323 2.00000 76 -10.0091 2.00000 77 -9.9656 2.00000 78 -9.7792 2.00000 79 -9.7451 2.00000 80 -9.7382 2.00000 81 -9.7334 2.00000 82 -9.6100 2.00000 83 -9.5923 2.00000 84 -9.4797 2.00000 85 -9.1724 2.00000 86 -8.8734 2.00000 87 -8.7156 2.00000 88 -8.6871 2.00000 89 -8.4977 2.00000 90 -8.4838 2.00000 91 -8.4785 2.00000 92 -8.3489 2.00000 93 -8.3426 2.00000 94 -8.3131 2.00000 95 -8.1991 2.00000 96 -8.1469 2.00000 97 -8.0823 2.00000 98 -8.0705 2.00000 99 -7.9630 2.00000 100 -7.9599 2.00000 101 -7.8972 2.00000 102 -7.8928 2.00000 103 -7.8801 2.00000 104 -7.8305 2.00000 105 -7.8073 2.00000 106 -7.7980 2.00000 107 -7.7364 2.00000 108 -7.7320 2.00000 109 -7.7142 2.00000 110 -7.5121 2.00000 111 -7.4971 2.00000 112 -7.4609 2.00000 113 -7.4382 2.00000 114 -7.3068 2.00000 115 -7.1289 2.00000 116 -6.9312 2.00000 117 -6.8012 2.00000 118 -6.7766 2.00000 119 -6.7570 2.00000 120 -6.7049 2.00000 121 -6.7013 2.00000 122 -6.6674 2.00000 123 -6.4781 2.00000 124 -6.4773 2.00000 125 -6.3317 2.00000 126 -6.3178 2.00000 127 -6.2254 2.00000 128 -6.2202 2.00000 129 -6.1714 2.00000 130 -6.0410 2.00000 131 -6.0304 2.00000 132 -5.9710 2.00000 133 -5.3749 2.00000 134 -5.3022 2.00000 135 -5.2978 2.00000 136 -5.1922 2.00000 137 -5.0183 2.00000 138 -4.9555 2.00000 139 -4.8346 2.00000 140 -4.7533 2.00000 141 -4.4944 2.00000 142 -4.4757 2.00000 143 -4.4162 2.00000 144 -4.2740 2.00000 145 -4.2587 2.00000 146 -4.1414 2.00000 147 -3.9251 2.00000 148 -3.8979 2.00000 149 -3.8020 2.00000 150 -3.7898 2.00000 151 -3.6921 2.00000 152 -3.6707 2.00000 153 -3.5642 2.00000 154 -3.4230 2.00000 155 -2.4553 2.00000 156 -2.3929 2.00000 157 -2.2514 2.00000 158 -2.1471 2.00000 159 -1.9447 2.00000 160 -1.9187 2.00000 161 -1.5126 0.00000 162 -0.3048 0.00000 163 -0.0028 0.00000 164 0.3576 0.00000 165 1.0451 0.00000 166 1.2590 0.00000 167 1.4970 0.00000 168 1.8566 0.00000 169 1.9650 0.00000 170 1.9790 0.00000 171 2.0001 0.00000 172 2.2318 0.00000 173 2.4598 0.00000 174 2.5263 0.00000 175 2.6957 0.00000 176 2.7688 0.00000 177 2.8628 0.00000 178 2.9640 0.00000 179 2.9990 0.00000 180 3.0183 0.00000 181 3.0185 0.00000 182 3.1809 0.00000 183 3.1884 0.00000 184 3.2838 0.00000 185 3.3628 0.00000 186 3.4949 0.00000 187 3.5759 0.00000 188 3.7600 0.00000 189 3.7828 0.00000 190 3.7842 0.00000 191 3.8174 0.00000 192 3.9548 0.00000 193 4.1310 0.00000 194 4.1347 0.00000 195 4.1555 0.00000 196 4.2235 0.00000 197 4.3019 0.00000 198 4.4733 0.00000 199 4.5398 0.00000 200 4.6356 0.00000 201 4.7207 0.00000 202 4.9628 0.00000 203 4.9771 0.00000 204 5.0477 0.00000 205 5.1779 0.00000 206 5.2415 0.00000 207 5.2935 0.00000 208 5.3032 0.00000 209 5.3467 0.00000 210 5.3552 0.00000 211 5.4885 0.00000 212 5.5059 0.00000 213 5.5703 0.00000 214 5.5939 0.00000 215 5.6533 0.00000 216 5.6734 0.00000 217 5.7373 0.00000 218 5.7895 0.00000 219 5.8304 0.00000 220 5.8846 0.00000 221 5.9014 0.00000 222 5.9681 0.00000 223 5.9828 0.00000 224 6.0622 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5115 2.00000 2 -28.5025 2.00000 3 -26.3507 2.00000 4 -26.3461 2.00000 5 -25.6944 2.00000 6 -25.6490 2.00000 7 -25.4868 2.00000 8 -25.4486 2.00000 9 -25.3605 2.00000 10 -25.2467 2.00000 11 -25.0446 2.00000 12 -25.0229 2.00000 13 -24.6649 2.00000 14 -24.6525 2.00000 15 -24.4273 2.00000 16 -24.4170 2.00000 17 -24.4130 2.00000 18 -24.4059 2.00000 19 -24.2028 2.00000 20 -24.1704 2.00000 21 -24.1105 2.00000 22 -24.0323 2.00000 23 -23.3029 2.00000 24 -23.2910 2.00000 25 -23.1252 2.00000 26 -23.1245 2.00000 27 -22.1498 2.00000 28 -22.1489 2.00000 29 -21.8510 2.00000 30 -21.8502 2.00000 31 -21.5722 2.00000 32 -21.5304 2.00000 33 -21.2704 2.00000 34 -21.2179 2.00000 35 -20.3498 2.00000 36 -20.3183 2.00000 37 -20.2818 2.00000 38 -20.2699 2.00000 39 -20.0655 2.00000 40 -20.0255 2.00000 41 -14.8079 2.00000 42 -14.6324 2.00000 43 -14.2103 2.00000 44 -14.1984 2.00000 45 -13.8549 2.00000 46 -13.7755 2.00000 47 -13.3116 2.00000 48 -13.2607 2.00000 49 -13.0786 2.00000 50 -13.0127 2.00000 51 -12.7694 2.00000 52 -12.7400 2.00000 53 -12.5612 2.00000 54 -12.4954 2.00000 55 -11.9713 2.00000 56 -11.9173 2.00000 57 -11.5871 2.00000 58 -11.5117 2.00000 59 -11.4739 2.00000 60 -11.2766 2.00000 61 -11.2471 2.00000 62 -11.2165 2.00000 63 -10.9696 2.00000 64 -10.8507 2.00000 65 -10.8162 2.00000 66 -10.7666 2.00000 67 -10.7151 2.00000 68 -10.6356 2.00000 69 -10.5681 2.00000 70 -10.4752 2.00000 71 -10.2819 2.00000 72 -10.2079 2.00000 73 -10.1021 2.00000 74 -10.0641 2.00000 75 -10.0279 2.00000 76 -9.9864 2.00000 77 -9.9613 2.00000 78 -9.9559 2.00000 79 -9.7724 2.00000 80 -9.7563 2.00000 81 -9.6772 2.00000 82 -9.5725 2.00000 83 -9.5565 2.00000 84 -9.4566 2.00000 85 -9.1196 2.00000 86 -8.8779 2.00000 87 -8.8017 2.00000 88 -8.7048 2.00000 89 -8.5667 2.00000 90 -8.5436 2.00000 91 -8.3875 2.00000 92 -8.3578 2.00000 93 -8.3091 2.00000 94 -8.2758 2.00000 95 -8.1950 2.00000 96 -8.1154 2.00000 97 -8.0878 2.00000 98 -8.0738 2.00000 99 -8.0468 2.00000 100 -8.0242 2.00000 101 -8.0015 2.00000 102 -7.9639 2.00000 103 -7.9196 2.00000 104 -7.8168 2.00000 105 -7.8026 2.00000 106 -7.7503 2.00000 107 -7.7304 2.00000 108 -7.6950 2.00000 109 -7.6456 2.00000 110 -7.5245 2.00000 111 -7.4829 2.00000 112 -7.4753 2.00000 113 -7.4376 2.00000 114 -7.4282 2.00000 115 -7.0674 2.00000 116 -7.0249 2.00000 117 -6.8262 2.00000 118 -6.8130 2.00000 119 -6.7240 2.00000 120 -6.7044 2.00000 121 -6.6725 2.00000 122 -6.6234 2.00000 123 -6.4105 2.00000 124 -6.3969 2.00000 125 -6.3377 2.00000 126 -6.3253 2.00000 127 -6.2802 2.00000 128 -6.1948 2.00000 129 -6.1708 2.00000 130 -6.1568 2.00000 131 -6.0857 2.00000 132 -6.0625 2.00000 133 -5.3736 2.00000 134 -5.3392 2.00000 135 -5.2904 2.00000 136 -5.2046 2.00000 137 -4.9942 2.00000 138 -4.9576 2.00000 139 -4.8188 2.00000 140 -4.7850 2.00000 141 -4.4916 2.00000 142 -4.4869 2.00000 143 -4.3583 2.00000 144 -4.3023 2.00000 145 -4.2639 2.00000 146 -4.2180 2.00000 147 -3.9377 2.00000 148 -3.9314 2.00000 149 -3.7755 2.00000 150 -3.7637 2.00000 151 -3.6923 2.00000 152 -3.6914 2.00000 153 -3.5182 2.00000 154 -3.4481 2.00000 155 -2.4256 2.00000 156 -2.3961 2.00000 157 -2.2216 2.00000 158 -2.1700 2.00000 159 -1.9455 2.00000 160 -1.9334 2.00000 161 -1.1658 0.00000 162 -0.4538 0.00000 163 0.3419 0.00000 164 0.4243 0.00000 165 0.7657 0.00000 166 1.1606 0.00000 167 1.5266 0.00000 168 1.6144 0.00000 169 1.7969 0.00000 170 1.8638 0.00000 171 2.1935 0.00000 172 2.3517 0.00000 173 2.4696 0.00000 174 2.4931 0.00000 175 2.6014 0.00000 176 2.7365 0.00000 177 2.7778 0.00000 178 2.9339 0.00000 179 3.0774 0.00000 180 3.0990 0.00000 181 3.1496 0.00000 182 3.1659 0.00000 183 3.3091 0.00000 184 3.3834 0.00000 185 3.3918 0.00000 186 3.4998 0.00000 187 3.5387 0.00000 188 3.7187 0.00000 189 3.7817 0.00000 190 3.8445 0.00000 191 3.9110 0.00000 192 4.0567 0.00000 193 4.1921 0.00000 194 4.2426 0.00000 195 4.2959 0.00000 196 4.3744 0.00000 197 4.4783 0.00000 198 4.5238 0.00000 199 4.6384 0.00000 200 4.6549 0.00000 201 4.8218 0.00000 202 4.8270 0.00000 203 4.8948 0.00000 204 4.9941 0.00000 205 5.0167 0.00000 206 5.1274 0.00000 207 5.1589 0.00000 208 5.2205 0.00000 209 5.3024 0.00000 210 5.4171 0.00000 211 5.4277 0.00000 212 5.5256 0.00000 213 5.5427 0.00000 214 5.5607 0.00000 215 5.6607 0.00000 216 5.6682 0.00000 217 5.7559 0.00000 218 5.7901 0.00000 219 5.8165 0.00000 220 5.8520 0.00000 221 5.9106 0.00000 222 5.9412 0.00000 223 6.0173 0.00000 224 6.0336 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5092 2.00000 2 -28.5092 2.00000 3 -26.3487 2.00000 4 -26.3487 2.00000 5 -25.6603 2.00000 6 -25.6603 2.00000 7 -25.5279 2.00000 8 -25.5279 2.00000 9 -25.2085 2.00000 10 -25.2085 2.00000 11 -25.0651 2.00000 12 -25.0651 2.00000 13 -24.6047 2.00000 14 -24.6047 2.00000 15 -24.4125 2.00000 16 -24.4125 2.00000 17 -24.3696 2.00000 18 -24.3696 2.00000 19 -24.3100 2.00000 20 -24.3100 2.00000 21 -24.0757 2.00000 22 -24.0757 2.00000 23 -23.2964 2.00000 24 -23.2964 2.00000 25 -23.1248 2.00000 26 -23.1248 2.00000 27 -22.1528 2.00000 28 -22.1528 2.00000 29 -21.8200 2.00000 30 -21.8200 2.00000 31 -21.5731 2.00000 32 -21.5731 2.00000 33 -21.2554 2.00000 34 -21.2554 2.00000 35 -20.3379 2.00000 36 -20.3379 2.00000 37 -20.2581 2.00000 38 -20.2581 2.00000 39 -20.0529 2.00000 40 -20.0529 2.00000 41 -14.6879 2.00000 42 -14.6879 2.00000 43 -14.2047 2.00000 44 -14.2047 2.00000 45 -13.6127 2.00000 46 -13.6127 2.00000 47 -13.4250 2.00000 48 -13.4250 2.00000 49 -12.8980 2.00000 50 -12.8980 2.00000 51 -12.8131 2.00000 52 -12.8131 2.00000 53 -12.6128 2.00000 54 -12.6128 2.00000 55 -11.9036 2.00000 56 -11.9036 2.00000 57 -11.6301 2.00000 58 -11.6301 2.00000 59 -11.4741 2.00000 60 -11.4741 2.00000 61 -11.2802 2.00000 62 -11.2802 2.00000 63 -10.9008 2.00000 64 -10.9008 2.00000 65 -10.7660 2.00000 66 -10.7660 2.00000 67 -10.7412 2.00000 68 -10.7412 2.00000 69 -10.5675 2.00000 70 -10.5675 2.00000 71 -10.2780 2.00000 72 -10.2780 2.00000 73 -10.0819 2.00000 74 -10.0819 2.00000 75 -10.0164 2.00000 76 -10.0164 2.00000 77 -9.8268 2.00000 78 -9.8268 2.00000 79 -9.7164 2.00000 80 -9.7164 2.00000 81 -9.6995 2.00000 82 -9.6995 2.00000 83 -9.5735 2.00000 84 -9.5735 2.00000 85 -8.9904 2.00000 86 -8.9904 2.00000 87 -8.6960 2.00000 88 -8.6960 2.00000 89 -8.5067 2.00000 90 -8.5067 2.00000 91 -8.4402 2.00000 92 -8.4402 2.00000 93 -8.3209 2.00000 94 -8.3209 2.00000 95 -8.1405 2.00000 96 -8.1405 2.00000 97 -8.0765 2.00000 98 -8.0765 2.00000 99 -8.0091 2.00000 100 -8.0091 2.00000 101 -7.9379 2.00000 102 -7.9379 2.00000 103 -7.8372 2.00000 104 -7.8372 2.00000 105 -7.7460 2.00000 106 -7.7460 2.00000 107 -7.7212 2.00000 108 -7.7212 2.00000 109 -7.5573 2.00000 110 -7.5573 2.00000 111 -7.4696 2.00000 112 -7.4696 2.00000 113 -7.4324 2.00000 114 -7.4324 2.00000 115 -7.0783 2.00000 116 -7.0783 2.00000 117 -6.8693 2.00000 118 -6.8693 2.00000 119 -6.6983 2.00000 120 -6.6983 2.00000 121 -6.6717 2.00000 122 -6.6717 2.00000 123 -6.4327 2.00000 124 -6.4327 2.00000 125 -6.3004 2.00000 126 -6.3004 2.00000 127 -6.1993 2.00000 128 -6.1993 2.00000 129 -6.1458 2.00000 130 -6.1458 2.00000 131 -6.0074 2.00000 132 -6.0074 2.00000 133 -5.3133 2.00000 134 -5.3133 2.00000 135 -5.2377 2.00000 136 -5.2377 2.00000 137 -5.0022 2.00000 138 -5.0022 2.00000 139 -4.7877 2.00000 140 -4.7877 2.00000 141 -4.4739 2.00000 142 -4.4739 2.00000 143 -4.3199 2.00000 144 -4.3199 2.00000 145 -4.2491 2.00000 146 -4.2491 2.00000 147 -3.9276 2.00000 148 -3.9276 2.00000 149 -3.7655 2.00000 150 -3.7655 2.00000 151 -3.7098 2.00000 152 -3.7098 2.00000 153 -3.4865 2.00000 154 -3.4865 2.00000 155 -2.4155 2.00000 156 -2.4155 2.00000 157 -2.1988 2.00000 158 -2.1988 2.00000 159 -1.9377 2.00000 160 -1.9377 2.00000 161 -1.0925 0.00000 162 -1.0925 0.00000 163 0.4105 0.00000 164 0.4105 0.00000 165 1.2350 0.00000 166 1.2350 0.00000 167 1.5831 0.00000 168 1.5831 0.00000 169 1.8952 0.00000 170 1.8952 0.00000 171 2.1591 0.00000 172 2.1591 0.00000 173 2.4756 0.00000 174 2.4756 0.00000 175 2.6599 0.00000 176 2.6599 0.00000 177 2.9067 0.00000 178 2.9067 0.00000 179 3.0291 0.00000 180 3.0291 0.00000 181 3.1193 0.00000 182 3.1193 0.00000 183 3.2457 0.00000 184 3.2457 0.00000 185 3.4110 0.00000 186 3.4110 0.00000 187 3.6069 0.00000 188 3.6069 0.00000 189 3.7663 0.00000 190 3.7663 0.00000 191 3.9492 0.00000 192 3.9492 0.00000 193 4.2919 0.00000 194 4.2919 0.00000 195 4.4187 0.00000 196 4.4187 0.00000 197 4.5055 0.00000 198 4.5055 0.00000 199 4.6141 0.00000 200 4.6141 0.00000 201 4.7714 0.00000 202 4.7714 0.00000 203 4.9531 0.00000 204 4.9531 0.00000 205 5.0109 0.00000 206 5.0109 0.00000 207 5.1990 0.00000 208 5.1990 0.00000 209 5.2208 0.00000 210 5.2208 0.00000 211 5.4488 0.00000 212 5.4488 0.00000 213 5.5461 0.00000 214 5.5461 0.00000 215 5.6314 0.00000 216 5.6314 0.00000 217 5.7072 0.00000 218 5.7072 0.00000 219 5.8414 0.00000 220 5.8414 0.00000 221 5.9288 0.00000 222 5.9288 0.00000 223 5.9740 0.00000 224 5.9740 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5072 2.00000 2 -28.5068 2.00000 3 -26.3495 2.00000 4 -26.3471 2.00000 5 -25.6555 2.00000 6 -25.6398 2.00000 7 -25.5525 2.00000 8 -25.5429 2.00000 9 -25.2075 2.00000 10 -25.1851 2.00000 11 -25.0882 2.00000 12 -25.0764 2.00000 13 -24.6689 2.00000 14 -24.6673 2.00000 15 -24.4238 2.00000 16 -24.4131 2.00000 17 -24.4109 2.00000 18 -24.4105 2.00000 19 -24.1891 2.00000 20 -24.1884 2.00000 21 -24.0675 2.00000 22 -24.0627 2.00000 23 -23.3038 2.00000 24 -23.2897 2.00000 25 -23.1265 2.00000 26 -23.1241 2.00000 27 -22.1514 2.00000 28 -22.1474 2.00000 29 -21.8592 2.00000 30 -21.8474 2.00000 31 -21.5599 2.00000 32 -21.5289 2.00000 33 -21.2756 2.00000 34 -21.2209 2.00000 35 -20.3500 2.00000 36 -20.3215 2.00000 37 -20.2770 2.00000 38 -20.2715 2.00000 39 -20.0713 2.00000 40 -20.0195 2.00000 41 -14.7610 2.00000 42 -14.7149 2.00000 43 -14.2135 2.00000 44 -14.1958 2.00000 45 -13.7261 2.00000 46 -13.7130 2.00000 47 -13.4043 2.00000 48 -13.3476 2.00000 49 -13.0773 2.00000 50 -13.0365 2.00000 51 -12.8011 2.00000 52 -12.7268 2.00000 53 -12.5426 2.00000 54 -12.5310 2.00000 55 -11.8507 2.00000 56 -11.7646 2.00000 57 -11.6716 2.00000 58 -11.6434 2.00000 59 -11.4354 2.00000 60 -11.3136 2.00000 61 -11.2904 2.00000 62 -11.1285 2.00000 63 -10.9669 2.00000 64 -10.8757 2.00000 65 -10.8049 2.00000 66 -10.7897 2.00000 67 -10.7321 2.00000 68 -10.6545 2.00000 69 -10.5928 2.00000 70 -10.4436 2.00000 71 -10.2273 2.00000 72 -10.2152 2.00000 73 -10.0732 2.00000 74 -10.0728 2.00000 75 -10.0212 2.00000 76 -9.9823 2.00000 77 -9.9669 2.00000 78 -9.9284 2.00000 79 -9.7333 2.00000 80 -9.6774 2.00000 81 -9.6751 2.00000 82 -9.6693 2.00000 83 -9.5506 2.00000 84 -9.5328 2.00000 85 -9.0698 2.00000 86 -9.0150 2.00000 87 -8.7452 2.00000 88 -8.7333 2.00000 89 -8.6117 2.00000 90 -8.5535 2.00000 91 -8.3898 2.00000 92 -8.3662 2.00000 93 -8.2842 2.00000 94 -8.2719 2.00000 95 -8.1580 2.00000 96 -8.1562 2.00000 97 -8.0988 2.00000 98 -8.0837 2.00000 99 -8.0360 2.00000 100 -8.0337 2.00000 101 -7.9756 2.00000 102 -7.9611 2.00000 103 -7.8753 2.00000 104 -7.8403 2.00000 105 -7.7661 2.00000 106 -7.7403 2.00000 107 -7.6564 2.00000 108 -7.6497 2.00000 109 -7.5748 2.00000 110 -7.5466 2.00000 111 -7.5432 2.00000 112 -7.4540 2.00000 113 -7.4360 2.00000 114 -7.3872 2.00000 115 -7.1660 2.00000 116 -7.0291 2.00000 117 -6.9694 2.00000 118 -6.7543 2.00000 119 -6.7247 2.00000 120 -6.7123 2.00000 121 -6.6606 2.00000 122 -6.6439 2.00000 123 -6.4563 2.00000 124 -6.3744 2.00000 125 -6.3452 2.00000 126 -6.2731 2.00000 127 -6.2556 2.00000 128 -6.2147 2.00000 129 -6.1727 2.00000 130 -6.1597 2.00000 131 -6.0756 2.00000 132 -6.0634 2.00000 133 -5.3991 2.00000 134 -5.3168 2.00000 135 -5.2808 2.00000 136 -5.1799 2.00000 137 -5.0032 2.00000 138 -4.9308 2.00000 139 -4.8269 2.00000 140 -4.8231 2.00000 141 -4.5243 2.00000 142 -4.4139 2.00000 143 -4.3783 2.00000 144 -4.3214 2.00000 145 -4.2434 2.00000 146 -4.2239 2.00000 147 -3.9393 2.00000 148 -3.9232 2.00000 149 -3.8201 2.00000 150 -3.7341 2.00000 151 -3.7030 2.00000 152 -3.7015 2.00000 153 -3.4984 2.00000 154 -3.4467 2.00000 155 -2.4346 2.00000 156 -2.3973 2.00000 157 -2.2297 2.00000 158 -2.1555 2.00000 159 -1.9459 2.00000 160 -1.9287 2.00000 161 -0.9023 0.00000 162 -0.7490 0.00000 163 0.2100 0.00000 164 0.3193 0.00000 165 0.9209 0.00000 166 1.0873 0.00000 167 1.5549 0.00000 168 1.6919 0.00000 169 2.0618 0.00000 170 2.1038 0.00000 171 2.1156 0.00000 172 2.3030 0.00000 173 2.4906 0.00000 174 2.5555 0.00000 175 2.6547 0.00000 176 2.6842 0.00000 177 2.8513 0.00000 178 2.9266 0.00000 179 3.0018 0.00000 180 3.1239 0.00000 181 3.1548 0.00000 182 3.1760 0.00000 183 3.2538 0.00000 184 3.2702 0.00000 185 3.3510 0.00000 186 3.4377 0.00000 187 3.6071 0.00000 188 3.6350 0.00000 189 3.7209 0.00000 190 3.7327 0.00000 191 3.9007 0.00000 192 3.9332 0.00000 193 4.1790 0.00000 194 4.1880 0.00000 195 4.3463 0.00000 196 4.4079 0.00000 197 4.4972 0.00000 198 4.5072 0.00000 199 4.6730 0.00000 200 4.7024 0.00000 201 4.8061 0.00000 202 4.8642 0.00000 203 4.8657 0.00000 204 4.9900 0.00000 205 5.0145 0.00000 206 5.0248 0.00000 207 5.0650 0.00000 208 5.2099 0.00000 209 5.2663 0.00000 210 5.3695 0.00000 211 5.4150 0.00000 212 5.5096 0.00000 213 5.6000 0.00000 214 5.6127 0.00000 215 5.6649 0.00000 216 5.6695 0.00000 217 5.7054 0.00000 218 5.7413 0.00000 219 5.7864 0.00000 220 5.8446 0.00000 221 5.8914 0.00000 222 5.8920 0.00000 223 5.9462 0.00000 224 6.0176 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.015 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.015 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289186 Edisp (eV): -5.31260 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78696.95459 79089.17454-85609.21369 -395.73631 386.42223 322.77670 Hartree 83474.02682 83810.84749-77848.89909 -202.27329 188.58192 187.82319 E(xc) -1470.69273 -1470.09955 -1473.79727 -0.93048 1.03419 0.87776 Local ************************159092.44203 561.53357 -535.76056 -483.74516 n-local -842.93862 -835.55013 -856.92983 -2.99959 0.78915 1.04222 augment 207.09049 208.86341 219.99459 2.33485 -2.54622 -1.64482 Kinetic 6067.66951 6079.89641 6266.28477 38.57283 -38.27119 -28.18130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70816 -6.44255 -5.83118 0.07803 -0.12958 -0.00940 ------------------------------------------------------------------------------------- Total 3.10924 1.04212 -3.21103 0.57961 0.11995 -1.06081 in kB 2.68391 0.89956 -2.77177 0.50032 0.10354 -0.91570 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.326E+01 0.152E+01 0.145E+03 -.269E+01 -.999E+00 -.146E+03 -.558E+00 -.540E+00 0.150E+01 -.916E-03 0.270E-03 -.144E-03 0.326E+01 0.152E+01 0.145E+03 -.269E+01 -.999E+00 -.146E+03 -.558E+00 -.540E+00 0.150E+01 -.916E-03 0.270E-03 -.144E-03 -.104E+00 0.681E+00 -.280E+03 -.139E+00 -.129E+01 0.279E+03 0.248E+00 0.629E+00 0.111E+01 -.617E-03 -.213E-03 -.691E-03 -.104E+00 0.681E+00 -.280E+03 -.139E+00 -.129E+01 0.279E+03 0.248E+00 0.629E+00 0.111E+01 -.617E-03 -.213E-03 -.691E-03 -.100E+02 -.687E+01 -.289E+03 0.865E+01 0.841E+01 0.283E+03 0.136E+01 -.154E+01 0.596E+01 0.288E-02 -.212E-03 -.239E-02 0.543E+01 0.254E+01 0.992E+03 -.663E+01 -.536E+01 -.998E+03 0.118E+01 0.289E+01 0.616E+01 0.171E-02 -.109E-01 -.361E-02 -.100E+02 -.687E+01 -.289E+03 0.865E+01 0.841E+01 0.283E+03 0.136E+01 -.154E+01 0.596E+01 0.288E-02 -.212E-03 -.239E-02 0.543E+01 0.254E+01 0.992E+03 -.663E+01 -.536E+01 -.998E+03 0.118E+01 0.289E+01 0.616E+01 0.171E-02 -.109E-01 -.361E-02 -.189E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.993E+01 0.169E-02 0.252E-02 -.219E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.405E-02 -.630E-02 -.330E-03 -.189E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.993E+01 0.169E-02 0.252E-02 -.219E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.405E-02 -.630E-02 -.330E-03 -.151E+02 -.896E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.179E+01 -.109E+02 -.304E+02 0.575E-02 0.376E-02 -.407E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 -.239E-02 -.620E-02 -.342E-02 -.151E+02 -.896E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.179E+01 -.109E+02 -.304E+02 0.575E-02 0.376E-02 -.407E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 -.239E-02 -.620E-02 -.342E-02 0.688E+01 -.202E+03 0.349E+02 -.919E+01 0.243E+03 -.657E+02 0.231E+01 -.409E+02 0.308E+02 0.430E-02 0.478E-03 -.292E-02 0.604E+02 0.976E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.216E-02 -.568E-02 -.226E-02 0.688E+01 -.202E+03 0.349E+02 -.919E+01 0.243E+03 -.657E+02 0.231E+01 -.409E+02 0.308E+02 0.430E-02 0.478E-03 -.292E-02 0.604E+02 0.976E+02 0.480E+03 -.652E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.216E-02 -.568E-02 -.226E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.801E+01 0.172E-02 -.173E-02 0.632E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.713E+01 -.260E-02 -.229E-02 -.227E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.801E+01 0.172E-02 -.173E-02 0.632E-03 -.231E+03 -.105E+03 0.104E+04 0.265E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.713E+01 -.260E-02 -.229E-02 -.227E-02 -.481E+01 -.160E+02 0.195E+03 -.108E+02 0.986E+01 -.229E+03 0.156E+02 0.621E+01 0.346E+02 -.444E-02 0.911E-03 0.184E-04 0.158E+02 0.299E+02 0.595E+03 -.667E+01 -.412E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.464E-02 0.107E-03 0.284E-03 -.481E+01 -.160E+02 0.195E+03 -.108E+02 0.986E+01 -.229E+03 0.156E+02 0.621E+01 0.346E+02 -.444E-02 0.911E-03 0.184E-04 0.158E+02 0.299E+02 0.595E+03 -.667E+01 -.412E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.464E-02 0.107E-03 0.284E-03 -.374E+02 0.405E+02 0.942E+02 0.733E+02 -.500E+02 -.751E+02 -.359E+02 0.949E+01 -.192E+02 -.131E-02 0.209E-02 -.489E-02 0.446E+02 -.547E+02 0.730E+03 -.672E+02 0.618E+02 -.718E+03 0.226E+02 -.703E+01 -.119E+02 -.302E-03 -.145E-02 0.798E-03 -.374E+02 0.405E+02 0.942E+02 0.733E+02 -.500E+02 -.751E+02 -.359E+02 0.949E+01 -.192E+02 -.131E-02 0.209E-02 -.489E-02 0.446E+02 -.547E+02 0.730E+03 -.672E+02 0.618E+02 -.718E+03 0.226E+02 -.703E+01 -.119E+02 -.302E-03 -.145E-02 0.798E-03 0.554E+02 -.291E+02 0.170E+03 -.759E+02 0.380E+02 -.139E+03 0.205E+02 -.893E+01 -.313E+02 -.308E-02 -.750E-03 -.481E-02 -.582E+02 -.899E+01 0.521E+03 0.447E+02 -.413E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 -.185E-02 0.376E-02 0.149E-02 0.554E+02 -.291E+02 0.170E+03 -.759E+02 0.380E+02 -.139E+03 0.205E+02 -.893E+01 -.313E+02 -.308E-02 -.750E-03 -.481E-02 -.582E+02 -.899E+01 0.521E+03 0.447E+02 -.413E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 -.185E-02 0.376E-02 0.149E-02 0.333E+01 -.749E+01 -.755E+03 -.212E+02 0.900E+01 0.783E+03 0.178E+02 -.147E+01 -.280E+02 0.544E-02 0.486E-02 -.103E-02 0.319E+02 0.768E+01 -.108E+04 -.527E+02 0.879E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.445E-02 -.324E-02 0.158E-02 0.333E+01 -.749E+01 -.755E+03 -.212E+02 0.900E+01 0.783E+03 0.178E+02 -.147E+01 -.280E+02 0.544E-02 0.486E-02 -.103E-02 0.319E+02 0.768E+01 -.108E+04 -.527E+02 0.879E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.445E-02 -.324E-02 0.158E-02 0.271E+01 0.828E+00 -.787E+03 0.139E+02 0.176E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.964E-04 0.118E-02 -.151E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.688E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.825E-03 -.228E-03 -.261E-02 0.271E+01 0.828E+00 -.787E+03 0.139E+02 0.176E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.964E-04 0.118E-02 -.151E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.688E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.825E-03 -.228E-03 -.261E-02 -.302E+02 -.331E+02 -.110E+04 0.554E+02 0.385E+02 0.107E+04 -.252E+02 -.533E+01 0.334E+02 -.945E-03 -.840E-03 -.643E-03 0.641E+01 -.925E+01 -.394E+03 -.511E+01 0.249E+02 0.419E+03 -.130E+01 -.156E+02 -.245E+02 0.162E-03 -.670E-02 0.114E-02 -.302E+02 -.331E+02 -.110E+04 0.554E+02 0.385E+02 0.107E+04 -.252E+02 -.533E+01 0.334E+02 -.945E-03 -.840E-03 -.643E-03 0.641E+01 -.925E+01 -.394E+03 -.511E+01 0.249E+02 0.419E+03 -.130E+01 -.156E+02 -.245E+02 0.162E-03 -.670E-02 0.114E-02 0.919E+01 -.534E+02 -.244E+02 -.108E+02 0.598E+02 0.295E+02 0.167E+01 -.640E+01 -.507E+01 -.359E-03 0.378E-03 -.721E-04 0.128E+01 0.122E+02 0.173E+03 0.459E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.118E-02 0.752E-03 0.500E-03 0.919E+01 -.534E+02 -.244E+02 -.108E+02 0.598E+02 0.295E+02 0.167E+01 -.640E+01 -.507E+01 -.359E-03 0.378E-03 -.721E-04 0.128E+01 0.122E+02 0.173E+03 0.459E+00 -.151E+02 -.178E+03 -.174E+01 0.290E+01 0.453E+01 -.118E-02 0.752E-03 0.500E-03 -.500E+02 0.313E+02 -.386E+01 0.563E+02 -.357E+02 0.711E+01 -.621E+01 0.444E+01 -.322E+01 0.230E-03 -.173E-03 -.152E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.219E+01 -.481E-03 -.141E-03 -.429E-03 -.500E+02 0.313E+02 -.386E+01 0.563E+02 -.357E+02 0.711E+01 -.621E+01 0.444E+01 -.322E+01 0.230E-03 -.173E-03 -.152E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.219E+01 -.481E-03 -.141E-03 -.429E-03 0.566E+02 0.510E+02 0.554E+02 -.626E+02 -.561E+02 -.581E+02 0.609E+01 0.502E+01 0.270E+01 0.216E-03 0.507E-03 -.365E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.385E+01 -.266E+00 0.132E-02 0.240E-03 -.308E-03 0.566E+02 0.510E+02 0.554E+02 -.626E+02 -.561E+02 -.581E+02 0.609E+01 0.502E+01 0.270E+01 0.216E-03 0.507E-03 -.365E-03 -.346E+02 -.240E+02 0.114E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.385E+01 -.266E+00 0.132E-02 0.240E-03 -.308E-03 0.250E+02 -.581E+02 0.229E+02 -.279E+02 0.654E+02 -.235E+02 0.289E+01 -.731E+01 0.659E+00 0.397E-03 -.644E-03 -.465E-03 -.870E+01 0.222E+02 0.190E+03 0.929E+01 -.277E+02 -.195E+03 -.577E+00 0.546E+01 0.478E+01 0.438E-03 -.176E-03 -.377E-03 0.250E+02 -.581E+02 0.229E+02 -.279E+02 0.654E+02 -.235E+02 0.289E+01 -.731E+01 0.659E+00 0.397E-03 -.644E-03 -.465E-03 -.870E+01 0.222E+02 0.190E+03 0.929E+01 -.277E+02 -.195E+03 -.577E+00 0.546E+01 0.478E+01 0.438E-03 -.176E-03 -.377E-03 -.678E+02 -.197E+02 0.747E+02 0.750E+02 0.212E+02 -.778E+02 -.719E+01 -.149E+01 0.315E+01 0.369E-03 -.979E-04 -.567E-03 0.133E+01 -.246E+01 0.162E+03 -.474E+01 0.300E+01 -.167E+03 0.342E+01 -.538E+00 0.471E+01 0.371E-03 0.989E-04 0.614E-03 -.678E+02 -.197E+02 0.747E+02 0.750E+02 0.212E+02 -.778E+02 -.719E+01 -.149E+01 0.315E+01 0.369E-03 -.979E-04 -.567E-03 0.133E+01 -.246E+01 0.162E+03 -.474E+01 0.300E+01 -.167E+03 0.342E+01 -.538E+00 0.471E+01 0.371E-03 0.989E-04 0.614E-03 0.298E+02 0.261E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.395E-03 -.467E-03 -.264E-03 -.597E+02 -.337E+02 0.115E+03 0.666E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.162E+01 -.447E-03 0.590E-03 0.291E-04 0.298E+02 0.261E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.395E-03 -.467E-03 -.264E-03 -.597E+02 -.337E+02 0.115E+03 0.666E+02 0.377E+02 -.116E+03 -.682E+01 -.398E+01 0.162E+01 -.447E-03 0.590E-03 0.291E-04 0.293E+01 -.208E+02 -.400E+02 -.410E+01 0.251E+02 0.343E+02 0.118E+01 -.425E+01 0.568E+01 0.507E-03 0.598E-03 -.391E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.301E+00 0.720E+01 0.244E+01 0.282E-03 -.487E-03 -.314E-03 0.293E+01 -.208E+02 -.400E+02 -.410E+01 0.251E+02 0.343E+02 0.118E+01 -.425E+01 0.568E+01 0.507E-03 0.598E-03 -.391E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.301E+00 0.720E+01 0.244E+01 0.282E-03 -.487E-03 -.314E-03 -.493E+02 0.133E+02 -.104E+03 0.556E+02 -.173E+02 0.103E+03 -.623E+01 0.395E+01 0.137E+01 0.569E-03 0.504E-03 -.303E-03 -.514E+02 -.199E+02 -.149E+03 0.577E+02 0.223E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.450E-03 -.200E-03 0.104E-03 -.493E+02 0.133E+02 -.104E+03 0.556E+02 -.173E+02 0.103E+03 -.623E+01 0.395E+01 0.137E+01 0.569E-03 0.504E-03 -.303E-03 -.514E+02 -.199E+02 -.149E+03 0.577E+02 0.223E+02 0.146E+03 -.633E+01 -.245E+01 0.315E+01 0.450E-03 -.200E-03 0.104E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.290E-03 -.129E-03 -.437E-03 0.523E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.652E+01 -.240E+01 0.314E+01 0.285E-03 0.230E-04 -.474E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.290E-03 -.129E-03 -.437E-03 0.523E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.652E+01 -.240E+01 0.314E+01 0.285E-03 0.230E-04 -.474E-03 -.321E+01 -.138E+02 -.490E+02 0.431E+01 0.176E+02 0.438E+02 -.113E+01 -.379E+01 0.518E+01 -.358E-04 0.438E-04 -.218E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.577E-01 0.744E+01 0.216E+01 0.388E-03 0.107E-03 -.511E-03 -.321E+01 -.138E+02 -.490E+02 0.431E+01 0.176E+02 0.438E+02 -.113E+01 -.379E+01 0.518E+01 -.358E-04 0.438E-04 -.218E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.577E-01 0.744E+01 0.216E+01 0.388E-03 0.107E-03 -.511E-03 0.606E+02 -.536E+02 -.211E+03 -.668E+02 0.590E+02 0.213E+03 0.615E+01 -.534E+01 -.225E+01 -.330E-03 -.242E-03 0.666E-04 0.386E+02 0.113E+02 -.414E+01 -.453E+02 -.129E+02 0.988E-01 0.665E+01 0.165E+01 0.400E+01 -.370E-03 -.521E-03 -.586E-04 0.606E+02 -.536E+02 -.211E+03 -.668E+02 0.590E+02 0.213E+03 0.615E+01 -.534E+01 -.225E+01 -.330E-03 -.242E-03 0.666E-04 0.386E+02 0.113E+02 -.414E+01 -.453E+02 -.129E+02 0.988E-01 0.665E+01 0.165E+01 0.400E+01 -.370E-03 -.521E-03 -.586E-04 -.122E+02 0.533E+02 -.245E+03 0.135E+02 -.591E+02 0.251E+03 -.124E+01 0.577E+01 -.605E+01 0.321E-03 -.252E-03 -.553E-04 -.331E+02 0.222E+02 -.633E+01 0.394E+02 -.249E+02 0.246E+01 -.633E+01 0.269E+01 0.384E+01 -.301E-03 -.456E-03 0.124E-03 -.122E+02 0.533E+02 -.245E+03 0.135E+02 -.591E+02 0.251E+03 -.124E+01 0.577E+01 -.605E+01 0.321E-03 -.252E-03 -.553E-04 -.331E+02 0.222E+02 -.633E+01 0.394E+02 -.249E+02 0.246E+01 -.633E+01 0.269E+01 0.384E+01 -.301E-03 -.456E-03 0.124E-03 ----------------------------------------------------------------------------------------------- -.302E+01 0.380E+02 0.150E+03 0.611E-12 0.281E-12 0.476E-11 0.301E+01 -.379E+02 -.150E+03 0.341E-02 -.539E-01 -.764E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23063 -0.11942 15.13403 0.011970 0.000647 0.003577 3.37461 4.83088 15.13403 0.011970 0.000647 0.003577 6.95401 9.13463 21.22806 0.002776 0.008699 0.002261 3.34877 4.18433 21.22806 0.002776 0.008699 0.002261 3.25646 8.19450 19.00977 -0.009064 -0.002537 0.021766 3.80888 1.50966 12.62208 -0.014772 0.057843 0.049923 6.86169 3.24421 19.00977 -0.009064 -0.002537 0.021766 0.20364 6.45995 12.62208 -0.014772 0.057843 0.049923 0.89485 2.45393 18.78826 -0.002902 0.016368 0.000499 6.31208 7.39387 12.30386 0.037886 -0.039290 -0.002481 4.50008 7.40422 18.78826 -0.002902 0.016368 0.000499 2.70684 2.44357 12.30386 0.037886 -0.039290 -0.002481 3.33987 8.74650 20.48013 0.013128 -0.001888 -0.016994 3.89491 0.35065 11.76915 0.003315 -0.001824 -0.002153 6.94510 3.79621 20.48013 0.013128 -0.001888 -0.016994 0.28968 5.30095 11.76915 0.003315 -0.001824 -0.002153 3.12222 9.33800 18.13698 0.004176 0.011093 -0.009602 3.56634 0.99257 14.09601 0.008156 -0.000795 -0.037101 6.72746 4.38771 18.13698 0.004176 0.011093 -0.009602 -0.03890 5.94286 14.09601 0.008156 -0.000795 -0.037101 2.09307 7.27731 18.95864 -0.009644 -0.009133 0.000444 5.10848 2.28083 12.69736 -0.013193 -0.018635 -0.013489 5.69830 2.32701 18.95864 -0.009644 -0.009133 0.000444 1.50325 7.23113 12.69736 -0.013193 -0.018635 -0.013489 1.11983 0.60151 16.57605 -0.009086 0.021878 0.004438 5.42272 8.79522 14.20525 0.003195 -0.001466 0.025725 4.72507 5.55180 16.57605 -0.009086 0.021878 0.004438 1.81749 3.84492 14.20525 0.003195 -0.001466 0.025725 1.84850 5.18342 16.62932 -0.009596 -0.017716 -0.002177 4.89261 4.59432 13.89064 0.003240 0.008370 0.001679 5.45373 0.23313 16.62932 -0.009596 -0.017716 -0.002177 1.28737 9.54462 13.89064 0.003240 0.008370 0.001679 0.51970 7.71243 15.87810 0.004867 -0.021438 -0.028756 6.70932 1.89023 14.62900 0.018181 0.002310 0.019396 4.12493 2.76214 15.87810 0.004867 -0.021438 -0.028756 3.10408 6.84052 14.62900 0.018181 0.002310 0.019396 1.27463 0.58200 20.65089 0.000261 0.019918 -0.002529 1.26554 7.88878 22.00197 -0.024248 -0.018087 0.008645 4.87986 5.53229 20.65089 0.000261 0.019918 -0.002529 4.87077 2.93849 22.00197 -0.024248 -0.018087 0.008645 1.78020 5.50663 20.77928 -0.010995 0.011644 -0.014548 1.84736 2.91153 21.97792 0.000298 -0.001525 0.000391 5.38544 0.55634 20.77928 -0.010995 0.011644 -0.014548 5.45260 7.86183 21.97792 0.000298 -0.001525 0.000391 3.44459 5.11243 23.16028 0.006363 -0.014134 0.001307 3.31616 3.37554 19.40121 0.009291 -0.009927 -0.006318 7.04983 0.16213 23.16028 0.006363 -0.014134 0.001307 6.92139 8.32584 19.40121 0.009291 -0.009927 -0.006318 0.93735 1.33977 17.18439 0.002072 -0.009856 -0.010003 5.75004 8.26101 13.37011 0.004077 -0.005555 -0.014745 4.54259 6.29007 17.18439 0.002072 -0.009856 -0.010003 2.14481 3.31072 13.37011 0.004077 -0.005555 -0.014745 1.84913 0.08971 16.97522 0.006589 -0.002502 0.003291 4.73336 9.44730 13.91361 0.000080 0.002807 -0.006296 5.45436 5.04001 16.97522 0.006589 -0.002502 0.003291 1.12813 4.49700 13.91361 0.000080 0.002807 -0.006296 1.12494 4.61123 16.31101 0.013099 0.004058 0.003698 5.74404 5.12248 13.92005 -0.000815 0.005108 0.003326 4.73018 9.56152 16.31101 0.013099 0.004058 0.003698 2.13880 0.17218 13.92005 -0.000815 0.005108 0.003326 1.47040 6.09268 16.53614 -0.001443 -0.002518 0.001345 4.98602 3.83596 13.24232 0.000214 -0.007271 -0.005898 5.07563 1.14238 16.53614 -0.001443 -0.002518 0.001345 1.38078 8.78626 13.24232 0.000214 -0.007271 -0.005898 1.40668 7.89206 15.48562 -0.007029 0.000453 0.009790 6.10265 1.99745 13.79183 -0.000812 -0.001611 -0.009342 5.01191 2.94177 15.48562 -0.007029 0.000453 0.009790 2.49742 6.94774 13.79183 -0.000812 -0.001611 -0.009342 0.16150 7.02981 15.17281 0.015772 0.014461 0.021184 0.32837 2.37509 14.41941 -0.006199 -0.007259 0.004016 3.76673 2.07951 15.17281 0.015772 0.014461 0.021184 3.93361 7.32539 14.41941 -0.006199 -0.007259 0.004016 1.11801 1.17395 19.85175 -0.000756 -0.005690 0.015821 1.23433 6.95098 21.67086 -0.003121 0.006281 0.003033 4.72325 6.12424 19.85175 -0.000756 -0.005690 0.015821 4.83957 2.00069 21.67086 -0.003121 0.006281 0.003033 2.09919 0.05783 20.45600 0.002079 -0.006904 -0.005201 2.10727 8.20576 21.56921 0.005536 0.004435 -0.010955 5.70443 5.00812 20.45600 0.002079 -0.006904 -0.005201 5.71250 3.25547 21.56921 0.005536 0.004435 -0.010955 0.96997 4.96469 20.55559 -0.004398 0.000644 -0.002686 0.99980 3.21647 21.55749 0.001312 -0.003674 -0.000355 4.57521 0.01439 20.55559 -0.004398 0.000644 -0.002686 4.60504 8.16676 21.55749 0.001312 -0.003674 -0.000355 1.94821 6.10533 19.96769 -0.004524 -0.007077 0.004621 1.85068 1.96337 21.68803 -0.004442 -0.003642 0.007042 5.55345 1.15504 19.96769 -0.004524 -0.007077 0.004621 5.45592 6.91367 21.68803 -0.004442 -0.003642 0.007042 2.73034 5.70975 23.44035 -0.005178 0.011631 -0.010028 2.49419 3.16150 18.90022 -0.004494 0.000501 -0.009236 6.33558 0.75946 23.44035 -0.005178 0.011631 -0.010028 6.09943 8.11180 18.90022 -0.004494 0.000501 -0.009236 -0.04218 -0.49091 23.87145 -0.012321 0.007131 -0.001056 0.49957 7.98269 18.91507 -0.018901 0.005674 0.004735 3.56306 4.45939 23.87145 -0.012321 0.007131 -0.001056 4.10480 3.03240 18.91507 -0.018901 0.005674 0.004735 ----------------------------------------------------------------------------------- total drift: 0.000846 -0.006582 -0.000482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7764571214 eV energy without entropy= -504.7764571206 energy(sigma->0) = -504.77645712 d Force = 0.2988729E-03[-0.179E-03, 0.777E-03] d Energy = 0.3262260E-03-0.274E-04 d Force =-0.4264369E+01[-0.426E+01,-0.427E+01] d Ewald =-0.4264368E+01-0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5927516E-04 (-0.5515878E-02) number of electron 320.0000008 magnetization augmentation part 24.2927436 magnetization free energy = -0.499463927044E+03 energy without entropy= -0.499463927043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1045503E-03 (-0.1161732E-03) number of electron 320.0000008 magnetization augmentation part 24.2925270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.499464031594E+03 energy without entropy= -0.499464031593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7495990E-05 (-0.2946724E-05) number of electron 320.0000008 magnetization augmentation part 24.2925270 magnetization free energy = -0.499464024098E+03 energy without entropy= -0.499464024097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6325 2 -41.6325 3 -44.5956 4 -44.5956 5-100.0720 6 -96.0257 7-100.0720 8 -96.0257 9 -79.8449 10 -75.6844 11 -79.8449 12 -75.6844 13 -80.1696 14 -75.3034 15 -80.1696 16 -75.3034 17 -79.4034 18 -76.1690 19 -79.4034 20 -76.1690 21 -79.7534 22 -75.9250 23 -79.7534 24 -75.9250 25 -78.5477 26 -77.0827 27 -78.5477 28 -77.0827 29 -78.3965 30 -76.6494 31 -78.3965 32 -76.6494 33 -77.5364 34 -77.2820 35 -77.5364 36 -77.2820 37 -80.7375 38 -80.7378 39 -80.7375 40 -80.7378 41 -80.6968 42 -80.5454 43 -80.6968 44 -80.5454 45 -81.6497 46 -79.8855 47 -81.6497 48 -79.8855 49 -42.4790 50 -39.3825 51 -42.4790 52 -39.3825 53 -42.3328 54 -40.5060 55 -42.3328 56 -40.5060 57 -42.2808 58 -39.8290 59 -42.2808 60 -39.8290 61 -41.8332 62 -39.7619 63 -41.8332 64 -39.7619 65 -41.3615 66 -39.7191 67 -41.3615 68 -39.7191 69 -39.9980 70 -41.0033 71 -39.9980 72 -41.0033 73 -43.7432 74 -44.1762 75 -43.7432 76 -44.1762 77 -44.0996 78 -44.1287 79 -44.0996 80 -44.1287 81 -44.0232 82 -44.0744 83 -44.0232 84 -44.0744 85 -43.4372 86 -44.0216 87 -43.4372 88 -44.0216 89 -45.5131 90 -43.2780 91 -45.5131 92 -43.2780 93 -45.4703 94 -43.2282 95 -45.4703 96 -43.2282 E-fermi : -1.7133 XC(G=0): -4.2349 alpha+bet : -3.1374 Fermi energy: -1.7133109379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5184 2.00000 2 -28.5005 2.00000 3 -26.3529 2.00000 4 -26.3439 2.00000 5 -25.7133 2.00000 6 -25.6185 2.00000 7 -25.5101 2.00000 8 -25.4302 2.00000 9 -25.4071 2.00000 10 -25.1786 2.00000 11 -25.0519 2.00000 12 -25.0064 2.00000 13 -24.6106 2.00000 14 -24.6032 2.00000 15 -24.4251 2.00000 16 -24.4028 2.00000 17 -24.3803 2.00000 18 -24.3602 2.00000 19 -24.3148 2.00000 20 -24.3035 2.00000 21 -24.1343 2.00000 22 -24.0297 2.00000 23 -23.3079 2.00000 24 -23.2843 2.00000 25 -23.1269 2.00000 26 -23.1254 2.00000 27 -22.1547 2.00000 28 -22.1538 2.00000 29 -21.8243 2.00000 30 -21.8164 2.00000 31 -21.6173 2.00000 32 -21.5342 2.00000 33 -21.3061 2.00000 34 -21.1947 2.00000 35 -20.3692 2.00000 36 -20.3128 2.00000 37 -20.2741 2.00000 38 -20.2438 2.00000 39 -20.0952 2.00000 40 -20.0147 2.00000 41 -14.8341 2.00000 42 -14.4395 2.00000 43 -14.2148 2.00000 44 -14.1918 2.00000 45 -13.8503 2.00000 46 -13.7235 2.00000 47 -13.4559 2.00000 48 -13.1267 2.00000 49 -12.9528 2.00000 50 -12.8392 2.00000 51 -12.8290 2.00000 52 -12.7962 2.00000 53 -12.5881 2.00000 54 -12.5584 2.00000 55 -12.0607 2.00000 56 -11.8471 2.00000 57 -11.7595 2.00000 58 -11.6208 2.00000 59 -11.5654 2.00000 60 -11.3289 2.00000 61 -11.2985 2.00000 62 -11.2148 2.00000 63 -11.0172 2.00000 64 -10.8272 2.00000 65 -10.8135 2.00000 66 -10.7244 2.00000 67 -10.6855 2.00000 68 -10.6813 2.00000 69 -10.5824 2.00000 70 -10.4576 2.00000 71 -10.4019 2.00000 72 -10.2186 2.00000 73 -10.1624 2.00000 74 -10.0498 2.00000 75 -10.0327 2.00000 76 -10.0090 2.00000 77 -9.9676 2.00000 78 -9.7797 2.00000 79 -9.7447 2.00000 80 -9.7384 2.00000 81 -9.7332 2.00000 82 -9.6111 2.00000 83 -9.5932 2.00000 84 -9.4798 2.00000 85 -9.1731 2.00000 86 -8.8734 2.00000 87 -8.7158 2.00000 88 -8.6874 2.00000 89 -8.4976 2.00000 90 -8.4840 2.00000 91 -8.4787 2.00000 92 -8.3486 2.00000 93 -8.3432 2.00000 94 -8.3136 2.00000 95 -8.1996 2.00000 96 -8.1473 2.00000 97 -8.0823 2.00000 98 -8.0711 2.00000 99 -7.9634 2.00000 100 -7.9603 2.00000 101 -7.8973 2.00000 102 -7.8931 2.00000 103 -7.8803 2.00000 104 -7.8309 2.00000 105 -7.8076 2.00000 106 -7.7983 2.00000 107 -7.7365 2.00000 108 -7.7325 2.00000 109 -7.7147 2.00000 110 -7.5127 2.00000 111 -7.4977 2.00000 112 -7.4620 2.00000 113 -7.4389 2.00000 114 -7.3074 2.00000 115 -7.1290 2.00000 116 -6.9316 2.00000 117 -6.8009 2.00000 118 -6.7776 2.00000 119 -6.7580 2.00000 120 -6.7047 2.00000 121 -6.7017 2.00000 122 -6.6680 2.00000 123 -6.4789 2.00000 124 -6.4776 2.00000 125 -6.3322 2.00000 126 -6.3185 2.00000 127 -6.2262 2.00000 128 -6.2206 2.00000 129 -6.1717 2.00000 130 -6.0418 2.00000 131 -6.0303 2.00000 132 -5.9709 2.00000 133 -5.3751 2.00000 134 -5.3031 2.00000 135 -5.2982 2.00000 136 -5.1931 2.00000 137 -5.0192 2.00000 138 -4.9564 2.00000 139 -4.8354 2.00000 140 -4.7538 2.00000 141 -4.4953 2.00000 142 -4.4764 2.00000 143 -4.4176 2.00000 144 -4.2751 2.00000 145 -4.2595 2.00000 146 -4.1427 2.00000 147 -3.9252 2.00000 148 -3.8982 2.00000 149 -3.8011 2.00000 150 -3.7903 2.00000 151 -3.6916 2.00000 152 -3.6714 2.00000 153 -3.5636 2.00000 154 -3.4228 2.00000 155 -2.4550 2.00000 156 -2.3925 2.00000 157 -2.2512 2.00000 158 -2.1470 2.00000 159 -1.9432 2.00000 160 -1.9174 2.00000 161 -1.5123 0.00000 162 -0.3043 0.00000 163 -0.0025 0.00000 164 0.3581 0.00000 165 1.0446 0.00000 166 1.2600 0.00000 167 1.4969 0.00000 168 1.8572 0.00000 169 1.9659 0.00000 170 1.9791 0.00000 171 2.0005 0.00000 172 2.2331 0.00000 173 2.4600 0.00000 174 2.5261 0.00000 175 2.6964 0.00000 176 2.7671 0.00000 177 2.8631 0.00000 178 2.9637 0.00000 179 3.0000 0.00000 180 3.0181 0.00000 181 3.0203 0.00000 182 3.1796 0.00000 183 3.1888 0.00000 184 3.2850 0.00000 185 3.3639 0.00000 186 3.4942 0.00000 187 3.5723 0.00000 188 3.7548 0.00000 189 3.7835 0.00000 190 3.7861 0.00000 191 3.8182 0.00000 192 3.9545 0.00000 193 4.1319 0.00000 194 4.1336 0.00000 195 4.1549 0.00000 196 4.2243 0.00000 197 4.3018 0.00000 198 4.4648 0.00000 199 4.5353 0.00000 200 4.6357 0.00000 201 4.7166 0.00000 202 4.9624 0.00000 203 4.9781 0.00000 204 5.0478 0.00000 205 5.1758 0.00000 206 5.2415 0.00000 207 5.2943 0.00000 208 5.3028 0.00000 209 5.3366 0.00000 210 5.3558 0.00000 211 5.4863 0.00000 212 5.5069 0.00000 213 5.5700 0.00000 214 5.5939 0.00000 215 5.6495 0.00000 216 5.6657 0.00000 217 5.7367 0.00000 218 5.7857 0.00000 219 5.8305 0.00000 220 5.8831 0.00000 221 5.9018 0.00000 222 5.9697 0.00000 223 5.9759 0.00000 224 6.0627 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5118 2.00000 2 -28.5028 2.00000 3 -26.3503 2.00000 4 -26.3457 2.00000 5 -25.6946 2.00000 6 -25.6491 2.00000 7 -25.4872 2.00000 8 -25.4489 2.00000 9 -25.3611 2.00000 10 -25.2473 2.00000 11 -25.0452 2.00000 12 -25.0235 2.00000 13 -24.6657 2.00000 14 -24.6533 2.00000 15 -24.4267 2.00000 16 -24.4185 2.00000 17 -24.4125 2.00000 18 -24.4074 2.00000 19 -24.2036 2.00000 20 -24.1712 2.00000 21 -24.1119 2.00000 22 -24.0337 2.00000 23 -23.3030 2.00000 24 -23.2911 2.00000 25 -23.1267 2.00000 26 -23.1259 2.00000 27 -22.1513 2.00000 28 -22.1505 2.00000 29 -21.8526 2.00000 30 -21.8518 2.00000 31 -21.5727 2.00000 32 -21.5307 2.00000 33 -21.2698 2.00000 34 -21.2173 2.00000 35 -20.3497 2.00000 36 -20.3172 2.00000 37 -20.2816 2.00000 38 -20.2703 2.00000 39 -20.0683 2.00000 40 -20.0285 2.00000 41 -14.8086 2.00000 42 -14.6331 2.00000 43 -14.2094 2.00000 44 -14.1974 2.00000 45 -13.8559 2.00000 46 -13.7765 2.00000 47 -13.3127 2.00000 48 -13.2617 2.00000 49 -13.0795 2.00000 50 -13.0135 2.00000 51 -12.7697 2.00000 52 -12.7408 2.00000 53 -12.5621 2.00000 54 -12.4962 2.00000 55 -11.9717 2.00000 56 -11.9176 2.00000 57 -11.5877 2.00000 58 -11.5122 2.00000 59 -11.4748 2.00000 60 -11.2772 2.00000 61 -11.2472 2.00000 62 -11.2171 2.00000 63 -10.9699 2.00000 64 -10.8513 2.00000 65 -10.8160 2.00000 66 -10.7665 2.00000 67 -10.7161 2.00000 68 -10.6361 2.00000 69 -10.5681 2.00000 70 -10.4755 2.00000 71 -10.2823 2.00000 72 -10.2082 2.00000 73 -10.1025 2.00000 74 -10.0643 2.00000 75 -10.0283 2.00000 76 -9.9880 2.00000 77 -9.9619 2.00000 78 -9.9577 2.00000 79 -9.7729 2.00000 80 -9.7564 2.00000 81 -9.6773 2.00000 82 -9.5728 2.00000 83 -9.5571 2.00000 84 -9.4568 2.00000 85 -9.1200 2.00000 86 -8.8780 2.00000 87 -8.8020 2.00000 88 -8.7053 2.00000 89 -8.5669 2.00000 90 -8.5438 2.00000 91 -8.3873 2.00000 92 -8.3576 2.00000 93 -8.3094 2.00000 94 -8.2762 2.00000 95 -8.1955 2.00000 96 -8.1158 2.00000 97 -8.0882 2.00000 98 -8.0743 2.00000 99 -8.0471 2.00000 100 -8.0246 2.00000 101 -8.0016 2.00000 102 -7.9644 2.00000 103 -7.9199 2.00000 104 -7.8168 2.00000 105 -7.8031 2.00000 106 -7.7507 2.00000 107 -7.7308 2.00000 108 -7.6952 2.00000 109 -7.6458 2.00000 110 -7.5251 2.00000 111 -7.4836 2.00000 112 -7.4760 2.00000 113 -7.4385 2.00000 114 -7.4290 2.00000 115 -7.0676 2.00000 116 -7.0250 2.00000 117 -6.8263 2.00000 118 -6.8135 2.00000 119 -6.7248 2.00000 120 -6.7051 2.00000 121 -6.6733 2.00000 122 -6.6240 2.00000 123 -6.4111 2.00000 124 -6.3971 2.00000 125 -6.3382 2.00000 126 -6.3259 2.00000 127 -6.2809 2.00000 128 -6.1951 2.00000 129 -6.1712 2.00000 130 -6.1572 2.00000 131 -6.0854 2.00000 132 -6.0623 2.00000 133 -5.3743 2.00000 134 -5.3398 2.00000 135 -5.2910 2.00000 136 -5.2053 2.00000 137 -4.9951 2.00000 138 -4.9585 2.00000 139 -4.8197 2.00000 140 -4.7858 2.00000 141 -4.4922 2.00000 142 -4.4876 2.00000 143 -4.3595 2.00000 144 -4.3032 2.00000 145 -4.2647 2.00000 146 -4.2192 2.00000 147 -3.9379 2.00000 148 -3.9314 2.00000 149 -3.7756 2.00000 150 -3.7632 2.00000 151 -3.6921 2.00000 152 -3.6918 2.00000 153 -3.5178 2.00000 154 -3.4479 2.00000 155 -2.4253 2.00000 156 -2.3957 2.00000 157 -2.2214 2.00000 158 -2.1699 2.00000 159 -1.9441 2.00000 160 -1.9320 2.00000 161 -1.1654 0.00000 162 -0.4534 0.00000 163 0.3420 0.00000 164 0.4250 0.00000 165 0.7656 0.00000 166 1.1613 0.00000 167 1.5267 0.00000 168 1.6150 0.00000 169 1.7990 0.00000 170 1.8636 0.00000 171 2.1939 0.00000 172 2.3516 0.00000 173 2.4698 0.00000 174 2.4939 0.00000 175 2.6020 0.00000 176 2.7363 0.00000 177 2.7784 0.00000 178 2.9349 0.00000 179 3.0777 0.00000 180 3.0990 0.00000 181 3.1495 0.00000 182 3.1656 0.00000 183 3.3105 0.00000 184 3.3827 0.00000 185 3.3926 0.00000 186 3.4979 0.00000 187 3.5393 0.00000 188 3.7191 0.00000 189 3.7832 0.00000 190 3.8416 0.00000 191 3.9121 0.00000 192 4.0569 0.00000 193 4.1918 0.00000 194 4.2422 0.00000 195 4.2918 0.00000 196 4.3738 0.00000 197 4.4767 0.00000 198 4.5211 0.00000 199 4.6366 0.00000 200 4.6538 0.00000 201 4.8192 0.00000 202 4.8261 0.00000 203 4.8932 0.00000 204 4.9938 0.00000 205 5.0178 0.00000 206 5.1249 0.00000 207 5.1500 0.00000 208 5.2193 0.00000 209 5.2984 0.00000 210 5.4168 0.00000 211 5.4268 0.00000 212 5.5210 0.00000 213 5.5423 0.00000 214 5.5585 0.00000 215 5.6564 0.00000 216 5.6587 0.00000 217 5.7546 0.00000 218 5.7888 0.00000 219 5.8167 0.00000 220 5.8486 0.00000 221 5.9094 0.00000 222 5.9400 0.00000 223 6.0160 0.00000 224 6.0278 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5095 2.00000 2 -28.5095 2.00000 3 -26.3483 2.00000 4 -26.3483 2.00000 5 -25.6604 2.00000 6 -25.6604 2.00000 7 -25.5284 2.00000 8 -25.5284 2.00000 9 -25.2090 2.00000 10 -25.2090 2.00000 11 -25.0658 2.00000 12 -25.0658 2.00000 13 -24.6052 2.00000 14 -24.6052 2.00000 15 -24.4141 2.00000 16 -24.4141 2.00000 17 -24.3699 2.00000 18 -24.3699 2.00000 19 -24.3100 2.00000 20 -24.3100 2.00000 21 -24.0773 2.00000 22 -24.0773 2.00000 23 -23.2965 2.00000 24 -23.2965 2.00000 25 -23.1263 2.00000 26 -23.1263 2.00000 27 -22.1543 2.00000 28 -22.1543 2.00000 29 -21.8218 2.00000 30 -21.8218 2.00000 31 -21.5735 2.00000 32 -21.5735 2.00000 33 -21.2547 2.00000 34 -21.2547 2.00000 35 -20.3369 2.00000 36 -20.3369 2.00000 37 -20.2585 2.00000 38 -20.2585 2.00000 39 -20.0558 2.00000 40 -20.0558 2.00000 41 -14.6887 2.00000 42 -14.6887 2.00000 43 -14.2037 2.00000 44 -14.2037 2.00000 45 -13.6137 2.00000 46 -13.6137 2.00000 47 -13.4261 2.00000 48 -13.4261 2.00000 49 -12.8983 2.00000 50 -12.8983 2.00000 51 -12.8147 2.00000 52 -12.8147 2.00000 53 -12.6134 2.00000 54 -12.6134 2.00000 55 -11.9042 2.00000 56 -11.9042 2.00000 57 -11.6308 2.00000 58 -11.6308 2.00000 59 -11.4746 2.00000 60 -11.4746 2.00000 61 -11.2803 2.00000 62 -11.2803 2.00000 63 -10.9013 2.00000 64 -10.9013 2.00000 65 -10.7662 2.00000 66 -10.7662 2.00000 67 -10.7415 2.00000 68 -10.7415 2.00000 69 -10.5673 2.00000 70 -10.5673 2.00000 71 -10.2787 2.00000 72 -10.2787 2.00000 73 -10.0823 2.00000 74 -10.0823 2.00000 75 -10.0177 2.00000 76 -10.0177 2.00000 77 -9.8275 2.00000 78 -9.8275 2.00000 79 -9.7166 2.00000 80 -9.7166 2.00000 81 -9.7002 2.00000 82 -9.7002 2.00000 83 -9.5734 2.00000 84 -9.5734 2.00000 85 -8.9909 2.00000 86 -8.9909 2.00000 87 -8.6962 2.00000 88 -8.6962 2.00000 89 -8.5068 2.00000 90 -8.5068 2.00000 91 -8.4404 2.00000 92 -8.4404 2.00000 93 -8.3212 2.00000 94 -8.3212 2.00000 95 -8.1410 2.00000 96 -8.1410 2.00000 97 -8.0770 2.00000 98 -8.0770 2.00000 99 -8.0092 2.00000 100 -8.0092 2.00000 101 -7.9383 2.00000 102 -7.9383 2.00000 103 -7.8372 2.00000 104 -7.8372 2.00000 105 -7.7464 2.00000 106 -7.7464 2.00000 107 -7.7217 2.00000 108 -7.7217 2.00000 109 -7.5576 2.00000 110 -7.5576 2.00000 111 -7.4703 2.00000 112 -7.4703 2.00000 113 -7.4331 2.00000 114 -7.4331 2.00000 115 -7.0788 2.00000 116 -7.0788 2.00000 117 -6.8698 2.00000 118 -6.8698 2.00000 119 -6.6988 2.00000 120 -6.6988 2.00000 121 -6.6722 2.00000 122 -6.6722 2.00000 123 -6.4332 2.00000 124 -6.4332 2.00000 125 -6.3010 2.00000 126 -6.3010 2.00000 127 -6.1996 2.00000 128 -6.1996 2.00000 129 -6.1464 2.00000 130 -6.1464 2.00000 131 -6.0073 2.00000 132 -6.0073 2.00000 133 -5.3136 2.00000 134 -5.3136 2.00000 135 -5.2388 2.00000 136 -5.2388 2.00000 137 -5.0031 2.00000 138 -5.0031 2.00000 139 -4.7883 2.00000 140 -4.7883 2.00000 141 -4.4748 2.00000 142 -4.4748 2.00000 143 -4.3211 2.00000 144 -4.3211 2.00000 145 -4.2501 2.00000 146 -4.2501 2.00000 147 -3.9276 2.00000 148 -3.9276 2.00000 149 -3.7651 2.00000 150 -3.7651 2.00000 151 -3.7101 2.00000 152 -3.7101 2.00000 153 -3.4861 2.00000 154 -3.4861 2.00000 155 -2.4152 2.00000 156 -2.4152 2.00000 157 -2.1987 2.00000 158 -2.1987 2.00000 159 -1.9363 2.00000 160 -1.9363 2.00000 161 -1.0921 0.00000 162 -1.0921 0.00000 163 0.4105 0.00000 164 0.4105 0.00000 165 1.2355 0.00000 166 1.2355 0.00000 167 1.5832 0.00000 168 1.5832 0.00000 169 1.8967 0.00000 170 1.8967 0.00000 171 2.1595 0.00000 172 2.1595 0.00000 173 2.4762 0.00000 174 2.4762 0.00000 175 2.6606 0.00000 176 2.6606 0.00000 177 2.9058 0.00000 178 2.9058 0.00000 179 3.0291 0.00000 180 3.0291 0.00000 181 3.1200 0.00000 182 3.1200 0.00000 183 3.2454 0.00000 184 3.2454 0.00000 185 3.4116 0.00000 186 3.4116 0.00000 187 3.6055 0.00000 188 3.6055 0.00000 189 3.7626 0.00000 190 3.7626 0.00000 191 3.9482 0.00000 192 3.9482 0.00000 193 4.2908 0.00000 194 4.2908 0.00000 195 4.4143 0.00000 196 4.4143 0.00000 197 4.5031 0.00000 198 4.5031 0.00000 199 4.6145 0.00000 200 4.6145 0.00000 201 4.7718 0.00000 202 4.7718 0.00000 203 4.9522 0.00000 204 4.9522 0.00000 205 5.0051 0.00000 206 5.0051 0.00000 207 5.1996 0.00000 208 5.1996 0.00000 209 5.2226 0.00000 210 5.2226 0.00000 211 5.4502 0.00000 212 5.4502 0.00000 213 5.5444 0.00000 214 5.5444 0.00000 215 5.6323 0.00000 216 5.6323 0.00000 217 5.7075 0.00000 218 5.7075 0.00000 219 5.8416 0.00000 220 5.8416 0.00000 221 5.9260 0.00000 222 5.9260 0.00000 223 5.9736 0.00000 224 5.9736 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5075 2.00000 2 -28.5070 2.00000 3 -26.3491 2.00000 4 -26.3467 2.00000 5 -25.6555 2.00000 6 -25.6401 2.00000 7 -25.5528 2.00000 8 -25.5436 2.00000 9 -25.2079 2.00000 10 -25.1855 2.00000 11 -25.0890 2.00000 12 -25.0771 2.00000 13 -24.6697 2.00000 14 -24.6681 2.00000 15 -24.4232 2.00000 16 -24.4142 2.00000 17 -24.4124 2.00000 18 -24.4105 2.00000 19 -24.1898 2.00000 20 -24.1893 2.00000 21 -24.0688 2.00000 22 -24.0642 2.00000 23 -23.3039 2.00000 24 -23.2897 2.00000 25 -23.1280 2.00000 26 -23.1255 2.00000 27 -22.1530 2.00000 28 -22.1490 2.00000 29 -21.8608 2.00000 30 -21.8490 2.00000 31 -21.5605 2.00000 32 -21.5292 2.00000 33 -21.2751 2.00000 34 -21.2201 2.00000 35 -20.3501 2.00000 36 -20.3201 2.00000 37 -20.2765 2.00000 38 -20.2721 2.00000 39 -20.0745 2.00000 40 -20.0221 2.00000 41 -14.7615 2.00000 42 -14.7158 2.00000 43 -14.2126 2.00000 44 -14.1949 2.00000 45 -13.7273 2.00000 46 -13.7140 2.00000 47 -13.4047 2.00000 48 -13.3490 2.00000 49 -13.0782 2.00000 50 -13.0374 2.00000 51 -12.8016 2.00000 52 -12.7273 2.00000 53 -12.5433 2.00000 54 -12.5318 2.00000 55 -11.8511 2.00000 56 -11.7653 2.00000 57 -11.6723 2.00000 58 -11.6441 2.00000 59 -11.4355 2.00000 60 -11.3140 2.00000 61 -11.2912 2.00000 62 -11.1291 2.00000 63 -10.9673 2.00000 64 -10.8758 2.00000 65 -10.8049 2.00000 66 -10.7902 2.00000 67 -10.7328 2.00000 68 -10.6550 2.00000 69 -10.5928 2.00000 70 -10.4435 2.00000 71 -10.2277 2.00000 72 -10.2154 2.00000 73 -10.0738 2.00000 74 -10.0728 2.00000 75 -10.0221 2.00000 76 -9.9836 2.00000 77 -9.9689 2.00000 78 -9.9291 2.00000 79 -9.7342 2.00000 80 -9.6777 2.00000 81 -9.6749 2.00000 82 -9.6698 2.00000 83 -9.5502 2.00000 84 -9.5330 2.00000 85 -9.0705 2.00000 86 -9.0152 2.00000 87 -8.7455 2.00000 88 -8.7336 2.00000 89 -8.6122 2.00000 90 -8.5536 2.00000 91 -8.3899 2.00000 92 -8.3658 2.00000 93 -8.2845 2.00000 94 -8.2723 2.00000 95 -8.1585 2.00000 96 -8.1568 2.00000 97 -8.0990 2.00000 98 -8.0840 2.00000 99 -8.0365 2.00000 100 -8.0342 2.00000 101 -7.9760 2.00000 102 -7.9613 2.00000 103 -7.8754 2.00000 104 -7.8409 2.00000 105 -7.7663 2.00000 106 -7.7404 2.00000 107 -7.6562 2.00000 108 -7.6502 2.00000 109 -7.5750 2.00000 110 -7.5474 2.00000 111 -7.5436 2.00000 112 -7.4548 2.00000 113 -7.4368 2.00000 114 -7.3880 2.00000 115 -7.1665 2.00000 116 -7.0292 2.00000 117 -6.9699 2.00000 118 -6.7549 2.00000 119 -6.7254 2.00000 120 -6.7131 2.00000 121 -6.6616 2.00000 122 -6.6434 2.00000 123 -6.4572 2.00000 124 -6.3749 2.00000 125 -6.3460 2.00000 126 -6.2735 2.00000 127 -6.2563 2.00000 128 -6.2148 2.00000 129 -6.1731 2.00000 130 -6.1600 2.00000 131 -6.0755 2.00000 132 -6.0631 2.00000 133 -5.4000 2.00000 134 -5.3173 2.00000 135 -5.2812 2.00000 136 -5.1807 2.00000 137 -5.0040 2.00000 138 -4.9318 2.00000 139 -4.8278 2.00000 140 -4.8239 2.00000 141 -4.5249 2.00000 142 -4.4149 2.00000 143 -4.3794 2.00000 144 -4.3222 2.00000 145 -4.2442 2.00000 146 -4.2251 2.00000 147 -3.9395 2.00000 148 -3.9233 2.00000 149 -3.8198 2.00000 150 -3.7340 2.00000 151 -3.7033 2.00000 152 -3.7013 2.00000 153 -3.4984 2.00000 154 -3.4463 2.00000 155 -2.4344 2.00000 156 -2.3969 2.00000 157 -2.2295 2.00000 158 -2.1555 2.00000 159 -1.9446 2.00000 160 -1.9273 2.00000 161 -0.9018 0.00000 162 -0.7486 0.00000 163 0.2105 0.00000 164 0.3191 0.00000 165 0.9214 0.00000 166 1.0881 0.00000 167 1.5550 0.00000 168 1.6919 0.00000 169 2.0625 0.00000 170 2.1046 0.00000 171 2.1163 0.00000 172 2.3043 0.00000 173 2.4898 0.00000 174 2.5571 0.00000 175 2.6562 0.00000 176 2.6844 0.00000 177 2.8513 0.00000 178 2.9277 0.00000 179 3.0020 0.00000 180 3.1239 0.00000 181 3.1552 0.00000 182 3.1757 0.00000 183 3.2551 0.00000 184 3.2704 0.00000 185 3.3510 0.00000 186 3.4393 0.00000 187 3.6074 0.00000 188 3.6346 0.00000 189 3.7198 0.00000 190 3.7325 0.00000 191 3.8994 0.00000 192 3.9310 0.00000 193 4.1775 0.00000 194 4.1858 0.00000 195 4.3438 0.00000 196 4.4077 0.00000 197 4.4953 0.00000 198 4.5057 0.00000 199 4.6696 0.00000 200 4.7022 0.00000 201 4.8042 0.00000 202 4.8557 0.00000 203 4.8627 0.00000 204 4.9845 0.00000 205 5.0130 0.00000 206 5.0246 0.00000 207 5.0640 0.00000 208 5.2056 0.00000 209 5.2664 0.00000 210 5.3623 0.00000 211 5.4156 0.00000 212 5.5085 0.00000 213 5.5951 0.00000 214 5.6094 0.00000 215 5.6637 0.00000 216 5.6647 0.00000 217 5.7009 0.00000 218 5.7419 0.00000 219 5.7838 0.00000 220 5.8447 0.00000 221 5.8898 0.00000 222 5.8906 0.00000 223 5.9446 0.00000 224 6.0163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.004 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.006 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.006 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289190 Edisp (eV): -5.31269 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78699.28471 79091.51263-85611.16680 -395.81911 386.17672 322.89811 Hartree 83476.07169 83812.85010-77850.59781 -202.29878 188.53149 187.83098 E(xc) -1470.70021 -1470.10579 -1473.80327 -0.93109 1.03429 0.87743 Local ************************159096.08225 561.61347 -535.48570 -483.85368 n-local -842.94361 -835.57678 -856.93472 -3.00232 0.78380 1.04532 augment 207.09874 208.86176 219.99766 2.33765 -2.54814 -1.64493 Kinetic 6067.77190 6079.89369 6266.30142 38.62368 -38.28097 -28.18333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70864 -6.44293 -5.83067 0.07780 -0.12919 -0.00944 ------------------------------------------------------------------------------------- Total 3.16558 1.07192 -3.21330 0.60129 0.08230 -1.03953 in kB 2.73254 0.92529 -2.77372 0.51904 0.07104 -0.89732 external pressure = 0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.326E+01 0.152E+01 0.145E+03 -.269E+01 -.100E+01 -.146E+03 -.556E+00 -.538E+00 0.150E+01 -.189E-03 -.275E-03 0.815E-03 0.326E+01 0.152E+01 0.145E+03 -.269E+01 -.100E+01 -.146E+03 -.556E+00 -.538E+00 0.150E+01 -.189E-03 -.275E-03 0.815E-03 -.955E-01 0.674E+00 -.280E+03 -.146E+00 -.129E+01 0.279E+03 0.247E+00 0.632E+00 0.111E+01 -.430E-03 -.279E-04 -.303E-03 -.955E-01 0.674E+00 -.280E+03 -.146E+00 -.129E+01 0.279E+03 0.247E+00 0.632E+00 0.111E+01 -.430E-03 -.279E-04 -.303E-03 -.102E+02 -.690E+01 -.289E+03 0.880E+01 0.843E+01 0.283E+03 0.138E+01 -.154E+01 0.595E+01 0.265E-02 0.767E-03 0.168E-02 0.546E+01 0.284E+01 0.992E+03 -.665E+01 -.564E+01 -.998E+03 0.119E+01 0.285E+01 0.615E+01 -.339E-02 -.404E-02 0.474E-02 -.102E+02 -.690E+01 -.289E+03 0.880E+01 0.843E+01 0.283E+03 0.138E+01 -.154E+01 0.595E+01 0.265E-02 0.767E-03 0.168E-02 0.546E+01 0.284E+01 0.992E+03 -.665E+01 -.564E+01 -.998E+03 0.119E+01 0.285E+01 0.615E+01 -.339E-02 -.404E-02 0.474E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.993E+01 0.187E-03 0.479E-02 0.209E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.235E-01 0.362E-03 0.314E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.993E+01 0.187E-03 0.479E-02 0.209E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.235E-01 0.362E-03 0.314E-02 -.151E+02 -.895E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.179E+01 -.109E+02 -.304E+02 0.814E-02 0.659E-02 -.508E-03 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 -.779E-02 0.171E-02 0.111E-01 -.151E+02 -.895E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.179E+01 -.109E+02 -.304E+02 0.814E-02 0.659E-02 -.508E-03 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.422E+02 0.329E+02 -.779E-02 0.171E-02 0.111E-01 0.685E+01 -.202E+03 0.348E+02 -.918E+01 0.243E+03 -.656E+02 0.233E+01 -.409E+02 0.308E+02 0.890E-02 -.386E-05 0.982E-03 0.605E+02 0.977E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.841E-02 -.753E-02 0.758E-02 0.685E+01 -.202E+03 0.348E+02 -.918E+01 0.243E+03 -.656E+02 0.233E+01 -.409E+02 0.308E+02 0.890E-02 -.386E-05 0.982E-03 0.605E+02 0.977E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.841E-02 -.753E-02 0.758E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.802E+01 0.964E-03 -.512E-02 0.606E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.714E+01 0.158E-02 0.459E-02 0.614E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.802E+01 0.964E-03 -.512E-02 0.606E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.714E+01 0.158E-02 0.459E-02 0.614E-02 -.481E+01 -.160E+02 0.195E+03 -.107E+02 0.985E+01 -.229E+03 0.155E+02 0.621E+01 0.346E+02 -.838E-02 -.526E-02 0.116E-02 0.158E+02 0.300E+02 0.595E+03 -.668E+01 -.412E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.543E-02 -.229E-02 -.175E-02 -.481E+01 -.160E+02 0.195E+03 -.107E+02 0.985E+01 -.229E+03 0.155E+02 0.621E+01 0.346E+02 -.838E-02 -.526E-02 0.116E-02 0.158E+02 0.300E+02 0.595E+03 -.668E+01 -.412E+02 -.568E+03 -.911E+01 0.112E+02 -.265E+02 -.543E-02 -.229E-02 -.175E-02 -.374E+02 0.405E+02 0.942E+02 0.733E+02 -.500E+02 -.750E+02 -.359E+02 0.950E+01 -.192E+02 0.249E-03 0.127E-01 -.482E-02 0.446E+02 -.547E+02 0.730E+03 -.672E+02 0.617E+02 -.719E+03 0.226E+02 -.704E+01 -.119E+02 -.665E-02 -.608E-02 0.609E-02 -.374E+02 0.405E+02 0.942E+02 0.733E+02 -.500E+02 -.750E+02 -.359E+02 0.950E+01 -.192E+02 0.249E-03 0.127E-01 -.482E-02 0.446E+02 -.547E+02 0.730E+03 -.672E+02 0.617E+02 -.719E+03 0.226E+02 -.704E+01 -.119E+02 -.665E-02 -.608E-02 0.609E-02 0.554E+02 -.292E+02 0.170E+03 -.759E+02 0.381E+02 -.139E+03 0.205E+02 -.895E+01 -.313E+02 -.669E-02 0.478E-02 0.135E-02 -.581E+02 -.898E+01 0.521E+03 0.447E+02 -.417E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 -.847E-02 0.494E-02 0.607E-03 0.554E+02 -.292E+02 0.170E+03 -.759E+02 0.381E+02 -.139E+03 0.205E+02 -.895E+01 -.313E+02 -.669E-02 0.478E-02 0.135E-02 -.581E+02 -.898E+01 0.521E+03 0.447E+02 -.417E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 -.847E-02 0.494E-02 0.607E-03 0.332E+01 -.746E+01 -.755E+03 -.212E+02 0.893E+01 0.783E+03 0.178E+02 -.144E+01 -.280E+02 0.103E-01 0.198E-02 0.463E-02 0.319E+02 0.768E+01 -.108E+04 -.527E+02 0.881E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.155E-01 0.182E-02 0.337E-02 0.332E+01 -.746E+01 -.755E+03 -.212E+02 0.893E+01 0.783E+03 0.178E+02 -.144E+01 -.280E+02 0.103E-01 0.198E-02 0.463E-02 0.319E+02 0.768E+01 -.108E+04 -.527E+02 0.881E+01 0.111E+04 0.208E+02 -.165E+02 -.277E+02 0.155E-01 0.182E-02 0.337E-02 0.272E+01 0.813E+00 -.787E+03 0.139E+02 0.177E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.443E-02 0.160E-02 0.257E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.685E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.159E-02 -.203E-02 -.299E-02 0.272E+01 0.813E+00 -.787E+03 0.139E+02 0.177E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.443E-02 0.160E-02 0.257E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.685E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.159E-02 -.203E-02 -.299E-02 -.302E+02 -.331E+02 -.110E+04 0.555E+02 0.384E+02 0.107E+04 -.252E+02 -.530E+01 0.334E+02 0.520E-03 -.305E-03 -.107E-02 0.644E+01 -.925E+01 -.394E+03 -.514E+01 0.249E+02 0.419E+03 -.130E+01 -.157E+02 -.245E+02 0.140E-02 -.887E-02 0.667E-02 -.302E+02 -.331E+02 -.110E+04 0.555E+02 0.384E+02 0.107E+04 -.252E+02 -.530E+01 0.334E+02 0.520E-03 -.305E-03 -.107E-02 0.644E+01 -.925E+01 -.394E+03 -.514E+01 0.249E+02 0.419E+03 -.130E+01 -.157E+02 -.245E+02 0.140E-02 -.887E-02 0.667E-02 0.922E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.640E+01 -.507E+01 -.536E-03 -.116E-03 0.103E-04 0.131E+01 0.122E+02 0.173E+03 0.432E+00 -.151E+02 -.178E+03 -.174E+01 0.289E+01 0.453E+01 -.728E-03 -.183E-03 0.458E-03 0.922E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.640E+01 -.507E+01 -.536E-03 -.116E-03 0.103E-04 0.131E+01 0.122E+02 0.173E+03 0.432E+00 -.151E+02 -.178E+03 -.174E+01 0.289E+01 0.453E+01 -.728E-03 -.183E-03 0.458E-03 -.500E+02 0.312E+02 -.385E+01 0.563E+02 -.357E+02 0.709E+01 -.620E+01 0.444E+01 -.322E+01 -.281E-03 -.313E-03 -.134E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.219E+01 -.296E-03 -.446E-03 0.704E-03 -.500E+02 0.312E+02 -.385E+01 0.563E+02 -.357E+02 0.709E+01 -.620E+01 0.444E+01 -.322E+01 -.281E-03 -.313E-03 -.134E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.219E+01 -.296E-03 -.446E-03 0.704E-03 0.565E+02 0.510E+02 0.555E+02 -.626E+02 -.561E+02 -.581E+02 0.608E+01 0.502E+01 0.270E+01 -.459E-03 0.585E-03 -.392E-03 -.347E+02 -.240E+02 0.113E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.267E+00 0.624E-03 0.241E-03 0.731E-03 0.565E+02 0.510E+02 0.555E+02 -.626E+02 -.561E+02 -.581E+02 0.608E+01 0.502E+01 0.270E+01 -.459E-03 0.585E-03 -.392E-03 -.347E+02 -.240E+02 0.113E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.267E+00 0.624E-03 0.241E-03 0.731E-03 0.250E+02 -.581E+02 0.229E+02 -.279E+02 0.654E+02 -.235E+02 0.289E+01 -.732E+01 0.657E+00 0.216E-03 0.453E-04 -.189E-03 -.872E+01 0.222E+02 0.190E+03 0.931E+01 -.277E+02 -.195E+03 -.578E+00 0.546E+01 0.477E+01 -.358E-03 0.958E-04 0.110E-02 0.250E+02 -.581E+02 0.229E+02 -.279E+02 0.654E+02 -.235E+02 0.289E+01 -.732E+01 0.657E+00 0.216E-03 0.453E-04 -.189E-03 -.872E+01 0.222E+02 0.190E+03 0.931E+01 -.277E+02 -.195E+03 -.578E+00 0.546E+01 0.477E+01 -.358E-03 0.958E-04 0.110E-02 -.678E+02 -.197E+02 0.747E+02 0.750E+02 0.212E+02 -.778E+02 -.719E+01 -.149E+01 0.315E+01 -.207E-03 0.209E-03 0.427E-04 0.135E+01 -.250E+01 0.162E+03 -.476E+01 0.304E+01 -.167E+03 0.342E+01 -.540E+00 0.471E+01 0.846E-04 0.286E-03 0.110E-02 -.678E+02 -.197E+02 0.747E+02 0.750E+02 0.212E+02 -.778E+02 -.719E+01 -.149E+01 0.315E+01 -.207E-03 0.209E-03 0.427E-04 0.135E+01 -.250E+01 0.162E+03 -.476E+01 0.304E+01 -.167E+03 0.342E+01 -.540E+00 0.471E+01 0.846E-04 0.286E-03 0.110E-02 0.298E+02 0.261E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.492E-03 0.929E-04 0.628E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.162E+01 0.165E-03 0.905E-03 0.869E-04 0.298E+02 0.261E+02 0.821E+02 -.319E+02 -.299E+02 -.859E+02 0.216E+01 0.379E+01 0.381E+01 -.492E-03 0.929E-04 0.628E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.162E+01 0.165E-03 0.905E-03 0.869E-04 0.292E+01 -.209E+02 -.401E+02 -.409E+01 0.251E+02 0.344E+02 0.118E+01 -.426E+01 0.568E+01 0.571E-03 0.377E-03 0.299E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.301E+00 0.720E+01 0.244E+01 0.866E-03 -.408E-03 -.223E-03 0.292E+01 -.209E+02 -.401E+02 -.409E+01 0.251E+02 0.344E+02 0.118E+01 -.426E+01 0.568E+01 0.571E-03 0.377E-03 0.299E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.301E+00 0.720E+01 0.244E+01 0.866E-03 -.408E-03 -.223E-03 -.494E+02 0.133E+02 -.104E+03 0.556E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.137E+01 0.512E-03 0.476E-03 0.394E-03 -.513E+02 -.198E+02 -.149E+03 0.577E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.315E+01 0.195E-03 -.262E-03 0.622E-03 -.494E+02 0.133E+02 -.104E+03 0.556E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.137E+01 0.512E-03 0.476E-03 0.394E-03 -.513E+02 -.198E+02 -.149E+03 0.577E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.315E+01 0.195E-03 -.262E-03 0.622E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.301E-03 -.236E-03 -.391E-04 0.523E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.652E+01 -.240E+01 0.313E+01 0.555E-04 -.875E-05 -.477E-03 0.475E+02 0.155E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 -.301E-03 -.236E-03 -.391E-04 0.523E+02 -.180E+02 -.147E+03 -.589E+02 0.204E+02 0.144E+03 0.652E+01 -.240E+01 0.313E+01 0.555E-04 -.875E-05 -.477E-03 -.320E+01 -.138E+02 -.490E+02 0.430E+01 0.176E+02 0.438E+02 -.112E+01 -.379E+01 0.519E+01 0.210E-03 0.193E-03 0.307E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.566E-01 0.745E+01 0.216E+01 0.327E-03 -.642E-04 -.428E-03 -.320E+01 -.138E+02 -.490E+02 0.430E+01 0.176E+02 0.438E+02 -.112E+01 -.379E+01 0.519E+01 0.210E-03 0.193E-03 0.307E-03 -.129E+02 0.655E+02 -.152E+03 0.130E+02 -.729E+02 0.150E+03 -.566E-01 0.745E+01 0.216E+01 0.327E-03 -.642E-04 -.428E-03 0.606E+02 -.536E+02 -.211E+03 -.667E+02 0.590E+02 0.213E+03 0.614E+01 -.535E+01 -.225E+01 -.162E-03 -.251E-03 -.159E-03 0.386E+02 0.113E+02 -.416E+01 -.453E+02 -.130E+02 0.116E+00 0.665E+01 0.165E+01 0.400E+01 -.933E-04 -.552E-03 0.391E-03 0.606E+02 -.536E+02 -.211E+03 -.667E+02 0.590E+02 0.213E+03 0.614E+01 -.535E+01 -.225E+01 -.162E-03 -.251E-03 -.159E-03 0.386E+02 0.113E+02 -.416E+01 -.453E+02 -.130E+02 0.116E+00 0.665E+01 0.165E+01 0.400E+01 -.933E-04 -.552E-03 0.391E-03 -.121E+02 0.533E+02 -.245E+03 0.134E+02 -.591E+02 0.251E+03 -.123E+01 0.577E+01 -.606E+01 0.467E-03 -.191E-03 -.435E-03 -.331E+02 0.222E+02 -.635E+01 0.394E+02 -.249E+02 0.247E+01 -.633E+01 0.270E+01 0.384E+01 -.325E-04 -.671E-03 0.479E-03 -.121E+02 0.533E+02 -.245E+03 0.134E+02 -.591E+02 0.251E+03 -.123E+01 0.577E+01 -.606E+01 0.467E-03 -.191E-03 -.435E-03 -.331E+02 0.222E+02 -.635E+01 0.394E+02 -.249E+02 0.247E+01 -.633E+01 0.270E+01 0.384E+01 -.325E-04 -.671E-03 0.479E-03 ----------------------------------------------------------------------------------------------- -.303E+01 0.380E+02 0.150E+03 -.711E-13 -.116E-11 0.179E-11 0.308E+01 -.380E+02 -.150E+03 -.452E-01 0.914E-02 0.128E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23033 -0.11978 15.13423 0.014434 0.001674 0.002611 3.37490 4.83051 15.13423 0.014434 0.001674 0.002611 6.95370 9.13456 21.22791 0.003807 0.009631 0.002842 3.34847 4.18427 21.22791 0.003807 0.009631 0.002842 3.25630 8.19442 19.00984 -0.009324 -0.001327 0.014288 3.80915 1.50959 12.62229 -0.004265 0.047807 0.034719 6.86154 3.24413 19.00984 -0.009324 -0.001327 0.014288 0.20392 6.45988 12.62229 -0.004265 0.047807 0.034719 0.89477 2.45376 18.78825 -0.006582 0.020238 0.002187 6.31303 7.39400 12.30390 0.023365 -0.029642 -0.004433 4.50001 7.40405 18.78825 -0.006582 0.020238 0.002187 2.70779 2.44371 12.30390 0.023365 -0.029642 -0.004433 3.33941 8.74616 20.48024 0.014357 -0.000502 -0.014278 3.89525 0.35060 11.76882 0.000749 0.009690 0.011680 6.94465 3.79586 20.48024 0.014357 -0.000502 -0.014278 0.29001 5.30089 11.76882 0.000749 0.009690 0.011680 3.12180 9.33798 18.13703 0.007467 0.008750 -0.005308 3.56676 0.99285 14.09602 0.006999 -0.006927 -0.033113 6.72703 4.38768 18.13703 0.007467 0.008750 -0.005308 -0.03847 5.94315 14.09602 0.006999 -0.006927 -0.033113 2.09292 7.27745 18.95837 -0.012391 -0.013765 0.001420 5.10860 2.28069 12.69734 -0.003904 -0.017142 -0.009974 5.69815 2.32715 18.95837 -0.012391 -0.013765 0.001420 1.50337 7.23099 12.69734 -0.003904 -0.017142 -0.009974 1.12022 0.60171 16.57597 -0.005450 0.018235 0.001707 5.42297 8.79528 14.20546 0.005570 -0.005675 0.017901 4.72546 5.55200 16.57597 -0.005450 0.018235 0.001707 1.81773 3.84499 14.20546 0.005570 -0.005675 0.017901 1.84851 5.18291 16.62958 -0.009935 -0.021491 -0.001921 4.89297 4.59458 13.89051 0.002719 0.005119 0.000591 5.45375 0.23261 16.62958 -0.009935 -0.021491 -0.001921 1.28773 9.54487 13.89051 0.002719 0.005119 0.000591 0.52000 7.71221 15.87811 0.006192 -0.018047 -0.021639 6.70965 1.88997 14.62918 0.013058 -0.000448 0.020358 4.12524 2.76192 15.87811 0.006192 -0.018047 -0.021639 3.10441 6.84027 14.62918 0.013058 -0.000448 0.020358 1.27425 0.58190 20.65073 0.003824 0.015607 0.003730 1.26494 7.88869 22.00162 -0.017581 -0.011198 0.005143 4.87948 5.53219 20.65073 0.003824 0.015607 0.003730 4.87018 2.93840 22.00162 -0.017581 -0.011198 0.005143 1.77990 5.50652 20.77913 -0.013984 0.008065 -0.012061 1.84719 2.91164 21.97795 -0.004074 0.001995 -0.001142 5.38513 0.55623 20.77913 -0.013984 0.008065 -0.012061 5.45243 7.86193 21.97795 -0.004074 0.001995 -0.001142 3.44443 5.11253 23.16014 0.002088 -0.008919 -0.000429 3.31601 3.37590 19.40096 0.002526 -0.006016 -0.002283 7.04966 0.16223 23.16014 0.002088 -0.008919 -0.000429 6.92125 8.32620 19.40096 0.002526 -0.006016 -0.002283 0.93742 1.33979 17.18434 0.001868 -0.007811 -0.007691 5.75038 8.26106 13.37001 0.003216 -0.003474 -0.009407 4.54266 6.29009 17.18434 0.001868 -0.007811 -0.007691 2.14514 3.31077 13.37001 0.003216 -0.003474 -0.009407 1.84954 0.08994 16.97523 0.004646 -0.001344 0.002969 4.73368 9.44735 13.91368 0.000212 0.003034 -0.006204 5.45478 5.04023 16.97523 0.004646 -0.001344 0.002969 1.12844 4.49706 13.91368 0.000212 0.003034 -0.006204 1.12527 4.61078 16.31037 0.013911 0.004166 0.004636 5.74441 5.12259 13.92018 -0.000719 0.005249 0.002988 4.73050 9.56108 16.31037 0.013911 0.004166 0.004636 2.13918 0.17229 13.92018 -0.000719 0.005249 0.002988 1.47030 6.09209 16.53662 -0.001217 -0.001118 0.001595 4.98651 3.83597 13.24237 -0.000300 -0.005107 -0.004453 5.07553 1.14179 16.53662 -0.001217 -0.001118 0.001595 1.38127 8.78627 13.24237 -0.000300 -0.005107 -0.004453 1.40730 7.89159 15.48631 -0.007235 -0.000059 0.008257 6.10291 1.99753 13.79217 -0.001646 -0.003109 -0.010750 5.01254 2.94129 15.48631 -0.007235 -0.000059 0.008257 2.49767 6.94783 13.79217 -0.001646 -0.003109 -0.010750 0.16193 7.02956 15.17307 0.015503 0.013903 0.017265 0.32844 2.37500 14.41965 -0.000411 -0.005244 0.003056 3.76716 2.07926 15.17307 0.015503 0.013903 0.017265 3.93368 7.32530 14.41965 -0.000411 -0.005244 0.003056 1.11785 1.17429 19.85212 -0.001916 -0.003748 0.009012 1.23373 6.95095 21.67074 -0.003084 0.002830 0.001647 4.72308 6.12458 19.85212 -0.001916 -0.003748 0.009012 4.83897 2.00066 21.67074 -0.003084 0.002830 0.001647 2.09918 0.05811 20.45606 -0.001868 -0.005968 -0.005574 2.10684 8.20575 21.56859 -0.002388 0.000762 -0.006864 5.70441 5.00840 20.45606 -0.001868 -0.005968 -0.005574 5.71208 3.25545 21.56859 -0.002388 0.000762 -0.006864 0.96961 4.96454 20.55570 -0.003588 0.001188 -0.002871 0.99950 3.21686 21.55774 0.004921 -0.006295 0.001484 4.57485 0.01425 20.55570 -0.003588 0.001188 -0.002871 4.60473 8.16716 21.55774 0.004921 -0.006295 0.001484 1.94767 6.10507 19.96761 -0.003202 -0.004803 0.001259 1.85036 1.96361 21.68779 -0.004726 -0.005908 0.007242 5.55291 1.15478 19.96761 -0.003202 -0.004803 0.001259 5.45560 6.91390 21.68779 -0.004726 -0.005908 0.007242 2.73054 5.71062 23.43975 -0.002495 0.009704 -0.011365 2.49395 3.16179 18.90018 -0.003943 -0.000249 -0.010383 6.33578 0.76033 23.43975 -0.002495 0.009704 -0.011365 6.09918 8.11209 18.90018 -0.003943 -0.000249 -0.010383 -0.04348 -0.49072 23.87148 -0.011491 0.004300 0.001497 0.49931 7.98282 18.91517 -0.013711 0.003390 0.000057 3.56176 4.45957 23.87148 -0.011491 0.004300 0.001497 4.10454 3.03253 18.91517 -0.013711 0.003390 0.000057 ----------------------------------------------------------------------------------- total drift: 0.000864 -0.000311 -0.001111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7767173452 eV energy without entropy= -504.7767173443 energy(sigma->0) = -504.77671734 d Force = 0.2436707E-03[ 0.206E-03, 0.281E-03] d Energy = 0.2602238E-03-0.166E-04 d Force =-0.2715104E+01[-0.271E+01,-0.272E+01] d Ewald =-0.2715104E+01-0.138E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000260 1 .order -0.000244 -0.000281 -0.000206 (g-gl).g = 0.252E-02 g.g = 0.224E-02 gl.gl = 0.196E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho =-0.348E-03 gamma = 1.28775 trial = 0.15675 opt step = 0.58979 (harmonic = 0.58979) maximal distance =0.00357134 next E = -504.776986 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8054052E-03 (-0.4205200E-01) number of electron 320.0000009 magnetization augmentation part 24.2941145 magnetization free energy = -0.499463226189E+03 energy without entropy= -0.499463226188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7816931E-03 (-0.8763036E-03) number of electron 320.0000009 magnetization augmentation part 24.2935469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 1.0284 free energy = -0.499464007882E+03 energy without entropy= -0.499464007880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6157157E-04 (-0.1932527E-04) number of electron 320.0000009 magnetization augmentation part 24.2938555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 0.9990 1.8874 free energy = -0.499463946310E+03 energy without entropy= -0.499463946309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8418869E-05 (-0.1211322E-04) number of electron 320.0000009 magnetization augmentation part 24.2939048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.1928 0.9847 0.9847 free energy = -0.499463937891E+03 energy without entropy= -0.499463937890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6169830E-06 (-0.2103067E-05) number of electron 320.0000009 magnetization augmentation part 24.2939048 magnetization free energy = -0.499463938508E+03 energy without entropy= -0.499463938506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6352 2 -41.6352 3 -44.5972 4 -44.5972 5-100.0749 6 -96.0214 7-100.0749 8 -96.0214 9 -79.8473 10 -75.6830 11 -79.8473 12 -75.6830 13 -80.1773 14 -75.2941 15 -80.1773 16 -75.2941 17 -79.4038 18 -76.1731 19 -79.4038 20 -76.1731 21 -79.7542 22 -75.9179 23 -79.7542 24 -75.9179 25 -78.5484 26 -77.0849 27 -78.5484 28 -77.0849 29 -78.4002 30 -76.6480 31 -78.4002 32 -76.6480 33 -77.5409 34 -77.2841 35 -77.5409 36 -77.2841 37 -80.7408 38 -80.7399 39 -80.7408 40 -80.7399 41 -80.7041 42 -80.5512 43 -80.7041 44 -80.5512 45 -81.6516 46 -79.8889 47 -81.6516 48 -79.8889 49 -42.4820 50 -39.3782 51 -42.4820 52 -39.3782 53 -42.3315 54 -40.5092 55 -42.3315 56 -40.5092 57 -42.2827 58 -39.8308 59 -42.2827 60 -39.8308 61 -41.8400 62 -39.7571 63 -41.8400 64 -39.7571 65 -41.3661 66 -39.7205 67 -41.3661 68 -39.7205 69 -40.0062 70 -41.0100 71 -40.0062 72 -41.0100 73 -43.7506 74 -44.1835 75 -43.7506 76 -44.1835 77 -44.1029 78 -44.1229 79 -44.1029 80 -44.1229 81 -44.0309 82 -44.0774 83 -44.0309 84 -44.0774 85 -43.4479 86 -44.0292 87 -43.4479 88 -44.0292 89 -45.5120 90 -43.2811 91 -45.5120 92 -43.2811 93 -45.4747 94 -43.2368 95 -45.4747 96 -43.2368 E-fermi : -1.7107 XC(G=0): -4.2419 alpha+bet : -3.1374 Fermi energy: -1.7107342847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5208 2.00000 2 -28.5029 2.00000 3 -26.3549 2.00000 4 -26.3459 2.00000 5 -25.7172 2.00000 6 -25.6221 2.00000 7 -25.5149 2.00000 8 -25.4343 2.00000 9 -25.4121 2.00000 10 -25.1835 2.00000 11 -25.0571 2.00000 12 -25.0110 2.00000 13 -24.6140 2.00000 14 -24.6065 2.00000 15 -24.4264 2.00000 16 -24.4041 2.00000 17 -24.3825 2.00000 18 -24.3624 2.00000 19 -24.3169 2.00000 20 -24.3055 2.00000 21 -24.1410 2.00000 22 -24.0367 2.00000 23 -23.3091 2.00000 24 -23.2852 2.00000 25 -23.1309 2.00000 26 -23.1291 2.00000 27 -22.1598 2.00000 28 -22.1590 2.00000 29 -21.8280 2.00000 30 -21.8200 2.00000 31 -21.6176 2.00000 32 -21.5340 2.00000 33 -21.3040 2.00000 34 -21.1927 2.00000 35 -20.3655 2.00000 36 -20.3045 2.00000 37 -20.2720 2.00000 38 -20.2434 2.00000 39 -20.0993 2.00000 40 -20.0210 2.00000 41 -14.8385 2.00000 42 -14.4440 2.00000 43 -14.2154 2.00000 44 -14.1923 2.00000 45 -13.8556 2.00000 46 -13.7291 2.00000 47 -13.4624 2.00000 48 -13.1307 2.00000 49 -12.9561 2.00000 50 -12.8452 2.00000 51 -12.8350 2.00000 52 -12.8027 2.00000 53 -12.5936 2.00000 54 -12.5629 2.00000 55 -12.0643 2.00000 56 -11.8505 2.00000 57 -11.7629 2.00000 58 -11.6245 2.00000 59 -11.5687 2.00000 60 -11.3317 2.00000 61 -11.3016 2.00000 62 -11.2178 2.00000 63 -11.0182 2.00000 64 -10.8298 2.00000 65 -10.8132 2.00000 66 -10.7256 2.00000 67 -10.6844 2.00000 68 -10.6843 2.00000 69 -10.5849 2.00000 70 -10.4631 2.00000 71 -10.4051 2.00000 72 -10.2234 2.00000 73 -10.1665 2.00000 74 -10.0532 2.00000 75 -10.0356 2.00000 76 -10.0119 2.00000 77 -9.9728 2.00000 78 -9.7804 2.00000 79 -9.7450 2.00000 80 -9.7416 2.00000 81 -9.7333 2.00000 82 -9.6141 2.00000 83 -9.5986 2.00000 84 -9.4806 2.00000 85 -9.1742 2.00000 86 -8.8753 2.00000 87 -8.7158 2.00000 88 -8.6901 2.00000 89 -8.5002 2.00000 90 -8.4865 2.00000 91 -8.4806 2.00000 92 -8.3506 2.00000 93 -8.3473 2.00000 94 -8.3178 2.00000 95 -8.2027 2.00000 96 -8.1479 2.00000 97 -8.0848 2.00000 98 -8.0716 2.00000 99 -7.9658 2.00000 100 -7.9639 2.00000 101 -7.9002 2.00000 102 -7.8969 2.00000 103 -7.8829 2.00000 104 -7.8325 2.00000 105 -7.8110 2.00000 106 -7.7991 2.00000 107 -7.7397 2.00000 108 -7.7357 2.00000 109 -7.7183 2.00000 110 -7.5174 2.00000 111 -7.5002 2.00000 112 -7.4650 2.00000 113 -7.4438 2.00000 114 -7.3084 2.00000 115 -7.1290 2.00000 116 -6.9325 2.00000 117 -6.8003 2.00000 118 -6.7781 2.00000 119 -6.7580 2.00000 120 -6.7046 2.00000 121 -6.7041 2.00000 122 -6.6714 2.00000 123 -6.4796 2.00000 124 -6.4778 2.00000 125 -6.3347 2.00000 126 -6.3201 2.00000 127 -6.2295 2.00000 128 -6.2235 2.00000 129 -6.1745 2.00000 130 -6.0432 2.00000 131 -6.0314 2.00000 132 -5.9718 2.00000 133 -5.3765 2.00000 134 -5.3052 2.00000 135 -5.3003 2.00000 136 -5.1956 2.00000 137 -5.0225 2.00000 138 -4.9598 2.00000 139 -4.8364 2.00000 140 -4.7543 2.00000 141 -4.4967 2.00000 142 -4.4772 2.00000 143 -4.4197 2.00000 144 -4.2767 2.00000 145 -4.2601 2.00000 146 -4.1446 2.00000 147 -3.9227 2.00000 148 -3.8972 2.00000 149 -3.7962 2.00000 150 -3.7890 2.00000 151 -3.6871 2.00000 152 -3.6705 2.00000 153 -3.5610 2.00000 154 -3.4222 2.00000 155 -2.4525 2.00000 156 -2.3898 2.00000 157 -2.2468 2.00000 158 -2.1431 2.00000 159 -1.9358 2.00000 160 -1.9105 2.00000 161 -1.5142 0.00000 162 -0.3058 0.00000 163 -0.0044 0.00000 164 0.3567 0.00000 165 1.0402 0.00000 166 1.2596 0.00000 167 1.4936 0.00000 168 1.8547 0.00000 169 1.9653 0.00000 170 1.9768 0.00000 171 1.9984 0.00000 172 2.2317 0.00000 173 2.4584 0.00000 174 2.5213 0.00000 175 2.6966 0.00000 176 2.7604 0.00000 177 2.8612 0.00000 178 2.9592 0.00000 179 2.9990 0.00000 180 3.0144 0.00000 181 3.0222 0.00000 182 3.1728 0.00000 183 3.1871 0.00000 184 3.2840 0.00000 185 3.3647 0.00000 186 3.4909 0.00000 187 3.5603 0.00000 188 3.7408 0.00000 189 3.7830 0.00000 190 3.7837 0.00000 191 3.8179 0.00000 192 3.9517 0.00000 193 4.1294 0.00000 194 4.1303 0.00000 195 4.1578 0.00000 196 4.2228 0.00000 197 4.2978 0.00000 198 4.4520 0.00000 199 4.5139 0.00000 200 4.6332 0.00000 201 4.7130 0.00000 202 4.9529 0.00000 203 4.9778 0.00000 204 5.0430 0.00000 205 5.1755 0.00000 206 5.2396 0.00000 207 5.2908 0.00000 208 5.2950 0.00000 209 5.3221 0.00000 210 5.3564 0.00000 211 5.4772 0.00000 212 5.5074 0.00000 213 5.5676 0.00000 214 5.5923 0.00000 215 5.6451 0.00000 216 5.6521 0.00000 217 5.7321 0.00000 218 5.7820 0.00000 219 5.8294 0.00000 220 5.8786 0.00000 221 5.9015 0.00000 222 5.9637 0.00000 223 5.9701 0.00000 224 6.0626 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5142 2.00000 2 -28.5052 2.00000 3 -26.3523 2.00000 4 -26.3477 2.00000 5 -25.6986 2.00000 6 -25.6529 2.00000 7 -25.4916 2.00000 8 -25.4530 2.00000 9 -25.3661 2.00000 10 -25.2523 2.00000 11 -25.0503 2.00000 12 -25.0282 2.00000 13 -24.6698 2.00000 14 -24.6573 2.00000 15 -24.4268 2.00000 16 -24.4198 2.00000 17 -24.4127 2.00000 18 -24.4087 2.00000 19 -24.2077 2.00000 20 -24.1752 2.00000 21 -24.1182 2.00000 22 -24.0400 2.00000 23 -23.3042 2.00000 24 -23.2921 2.00000 25 -23.1306 2.00000 26 -23.1298 2.00000 27 -22.1565 2.00000 28 -22.1558 2.00000 29 -21.8559 2.00000 30 -21.8550 2.00000 31 -21.5732 2.00000 32 -21.5309 2.00000 33 -21.2679 2.00000 34 -21.2153 2.00000 35 -20.3466 2.00000 36 -20.3112 2.00000 37 -20.2777 2.00000 38 -20.2681 2.00000 39 -20.0732 2.00000 40 -20.0344 2.00000 41 -14.8129 2.00000 42 -14.6372 2.00000 43 -14.2100 2.00000 44 -14.1980 2.00000 45 -13.8618 2.00000 46 -13.7823 2.00000 47 -13.3188 2.00000 48 -13.2669 2.00000 49 -13.0845 2.00000 50 -13.0187 2.00000 51 -12.7740 2.00000 52 -12.7458 2.00000 53 -12.5673 2.00000 54 -12.5013 2.00000 55 -11.9750 2.00000 56 -11.9203 2.00000 57 -11.5915 2.00000 58 -11.5156 2.00000 59 -11.4793 2.00000 60 -11.2808 2.00000 61 -11.2503 2.00000 62 -11.2208 2.00000 63 -10.9710 2.00000 64 -10.8530 2.00000 65 -10.8152 2.00000 66 -10.7653 2.00000 67 -10.7192 2.00000 68 -10.6388 2.00000 69 -10.5708 2.00000 70 -10.4794 2.00000 71 -10.2864 2.00000 72 -10.2118 2.00000 73 -10.1062 2.00000 74 -10.0676 2.00000 75 -10.0325 2.00000 76 -9.9924 2.00000 77 -9.9658 2.00000 78 -9.9626 2.00000 79 -9.7736 2.00000 80 -9.7560 2.00000 81 -9.6801 2.00000 82 -9.5763 2.00000 83 -9.5587 2.00000 84 -9.4571 2.00000 85 -9.1204 2.00000 86 -8.8784 2.00000 87 -8.8039 2.00000 88 -8.7089 2.00000 89 -8.5693 2.00000 90 -8.5457 2.00000 91 -8.3897 2.00000 92 -8.3601 2.00000 93 -8.3123 2.00000 94 -8.2794 2.00000 95 -8.1994 2.00000 96 -8.1174 2.00000 97 -8.0905 2.00000 98 -8.0754 2.00000 99 -8.0491 2.00000 100 -8.0279 2.00000 101 -8.0046 2.00000 102 -7.9681 2.00000 103 -7.9231 2.00000 104 -7.8195 2.00000 105 -7.8060 2.00000 106 -7.7538 2.00000 107 -7.7311 2.00000 108 -7.6987 2.00000 109 -7.6487 2.00000 110 -7.5259 2.00000 111 -7.4879 2.00000 112 -7.4799 2.00000 113 -7.4415 2.00000 114 -7.4326 2.00000 115 -7.0678 2.00000 116 -7.0253 2.00000 117 -6.8259 2.00000 118 -6.8134 2.00000 119 -6.7272 2.00000 120 -6.7083 2.00000 121 -6.6746 2.00000 122 -6.6250 2.00000 123 -6.4124 2.00000 124 -6.3972 2.00000 125 -6.3403 2.00000 126 -6.3285 2.00000 127 -6.2822 2.00000 128 -6.1980 2.00000 129 -6.1742 2.00000 130 -6.1581 2.00000 131 -6.0861 2.00000 132 -6.0629 2.00000 133 -5.3766 2.00000 134 -5.3423 2.00000 135 -5.2924 2.00000 136 -5.2071 2.00000 137 -4.9985 2.00000 138 -4.9620 2.00000 139 -4.8212 2.00000 140 -4.7870 2.00000 141 -4.4930 2.00000 142 -4.4886 2.00000 143 -4.3613 2.00000 144 -4.3041 2.00000 145 -4.2654 2.00000 146 -4.2210 2.00000 147 -3.9362 2.00000 148 -3.9293 2.00000 149 -3.7736 2.00000 150 -3.7592 2.00000 151 -3.6898 2.00000 152 -3.6884 2.00000 153 -3.5162 2.00000 154 -3.4470 2.00000 155 -2.4230 2.00000 156 -2.3933 2.00000 157 -2.2172 2.00000 158 -2.1660 2.00000 159 -1.9367 2.00000 160 -1.9248 2.00000 161 -1.1672 0.00000 162 -0.4551 0.00000 163 0.3394 0.00000 164 0.4242 0.00000 165 0.7618 0.00000 166 1.1607 0.00000 167 1.5237 0.00000 168 1.6141 0.00000 169 1.8007 0.00000 170 1.8602 0.00000 171 2.1925 0.00000 172 2.3482 0.00000 173 2.4669 0.00000 174 2.4928 0.00000 175 2.6017 0.00000 176 2.7322 0.00000 177 2.7768 0.00000 178 2.9352 0.00000 179 3.0758 0.00000 180 3.0955 0.00000 181 3.1469 0.00000 182 3.1624 0.00000 183 3.3092 0.00000 184 3.3771 0.00000 185 3.3922 0.00000 186 3.4884 0.00000 187 3.5380 0.00000 188 3.7173 0.00000 189 3.7831 0.00000 190 3.8316 0.00000 191 3.9094 0.00000 192 4.0538 0.00000 193 4.1881 0.00000 194 4.2317 0.00000 195 4.2818 0.00000 196 4.3725 0.00000 197 4.4688 0.00000 198 4.5190 0.00000 199 4.6242 0.00000 200 4.6499 0.00000 201 4.8060 0.00000 202 4.8232 0.00000 203 4.8895 0.00000 204 4.9894 0.00000 205 5.0169 0.00000 206 5.1212 0.00000 207 5.1262 0.00000 208 5.2165 0.00000 209 5.2921 0.00000 210 5.4157 0.00000 211 5.4251 0.00000 212 5.5088 0.00000 213 5.5372 0.00000 214 5.5513 0.00000 215 5.6292 0.00000 216 5.6479 0.00000 217 5.7516 0.00000 218 5.7866 0.00000 219 5.8163 0.00000 220 5.8442 0.00000 221 5.9101 0.00000 222 5.9348 0.00000 223 6.0117 0.00000 224 6.0229 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5119 2.00000 2 -28.5119 2.00000 3 -26.3503 2.00000 4 -26.3503 2.00000 5 -25.6642 2.00000 6 -25.6642 2.00000 7 -25.5329 2.00000 8 -25.5329 2.00000 9 -25.2137 2.00000 10 -25.2137 2.00000 11 -25.0708 2.00000 12 -25.0708 2.00000 13 -24.6086 2.00000 14 -24.6086 2.00000 15 -24.4153 2.00000 16 -24.4153 2.00000 17 -24.3721 2.00000 18 -24.3721 2.00000 19 -24.3120 2.00000 20 -24.3120 2.00000 21 -24.0842 2.00000 22 -24.0842 2.00000 23 -23.2976 2.00000 24 -23.2976 2.00000 25 -23.1301 2.00000 26 -23.1301 2.00000 27 -22.1594 2.00000 28 -22.1594 2.00000 29 -21.8254 2.00000 30 -21.8254 2.00000 31 -21.5736 2.00000 32 -21.5736 2.00000 33 -21.2527 2.00000 34 -21.2527 2.00000 35 -20.3309 2.00000 36 -20.3309 2.00000 37 -20.2570 2.00000 38 -20.2570 2.00000 39 -20.0612 2.00000 40 -20.0612 2.00000 41 -14.6931 2.00000 42 -14.6931 2.00000 43 -14.2043 2.00000 44 -14.2043 2.00000 45 -13.6193 2.00000 46 -13.6193 2.00000 47 -13.4317 2.00000 48 -13.4317 2.00000 49 -12.9023 2.00000 50 -12.9023 2.00000 51 -12.8208 2.00000 52 -12.8208 2.00000 53 -12.6181 2.00000 54 -12.6181 2.00000 55 -11.9082 2.00000 56 -11.9082 2.00000 57 -11.6343 2.00000 58 -11.6343 2.00000 59 -11.4780 2.00000 60 -11.4780 2.00000 61 -11.2833 2.00000 62 -11.2833 2.00000 63 -10.9023 2.00000 64 -10.9023 2.00000 65 -10.7679 2.00000 66 -10.7679 2.00000 67 -10.7418 2.00000 68 -10.7418 2.00000 69 -10.5699 2.00000 70 -10.5699 2.00000 71 -10.2837 2.00000 72 -10.2837 2.00000 73 -10.0858 2.00000 74 -10.0858 2.00000 75 -10.0213 2.00000 76 -10.0213 2.00000 77 -9.8324 2.00000 78 -9.8324 2.00000 79 -9.7192 2.00000 80 -9.7192 2.00000 81 -9.7023 2.00000 82 -9.7023 2.00000 83 -9.5727 2.00000 84 -9.5727 2.00000 85 -8.9915 2.00000 86 -8.9915 2.00000 87 -8.6986 2.00000 88 -8.6986 2.00000 89 -8.5092 2.00000 90 -8.5092 2.00000 91 -8.4432 2.00000 92 -8.4432 2.00000 93 -8.3247 2.00000 94 -8.3247 2.00000 95 -8.1441 2.00000 96 -8.1441 2.00000 97 -8.0783 2.00000 98 -8.0783 2.00000 99 -8.0120 2.00000 100 -8.0120 2.00000 101 -7.9406 2.00000 102 -7.9406 2.00000 103 -7.8401 2.00000 104 -7.8401 2.00000 105 -7.7495 2.00000 106 -7.7495 2.00000 107 -7.7255 2.00000 108 -7.7255 2.00000 109 -7.5572 2.00000 110 -7.5572 2.00000 111 -7.4751 2.00000 112 -7.4751 2.00000 113 -7.4353 2.00000 114 -7.4353 2.00000 115 -7.0797 2.00000 116 -7.0797 2.00000 117 -6.8709 2.00000 118 -6.8709 2.00000 119 -6.7020 2.00000 120 -6.7020 2.00000 121 -6.6712 2.00000 122 -6.6712 2.00000 123 -6.4337 2.00000 124 -6.4337 2.00000 125 -6.3044 2.00000 126 -6.3044 2.00000 127 -6.2023 2.00000 128 -6.2023 2.00000 129 -6.1474 2.00000 130 -6.1474 2.00000 131 -6.0084 2.00000 132 -6.0084 2.00000 133 -5.3153 2.00000 134 -5.3153 2.00000 135 -5.2413 2.00000 136 -5.2413 2.00000 137 -5.0064 2.00000 138 -5.0064 2.00000 139 -4.7890 2.00000 140 -4.7890 2.00000 141 -4.4761 2.00000 142 -4.4761 2.00000 143 -4.3229 2.00000 144 -4.3229 2.00000 145 -4.2512 2.00000 146 -4.2512 2.00000 147 -3.9255 2.00000 148 -3.9255 2.00000 149 -3.7615 2.00000 150 -3.7615 2.00000 151 -3.7082 2.00000 152 -3.7082 2.00000 153 -3.4845 2.00000 154 -3.4845 2.00000 155 -2.4127 2.00000 156 -2.4127 2.00000 157 -2.1946 2.00000 158 -2.1946 2.00000 159 -1.9290 2.00000 160 -1.9290 2.00000 161 -1.0938 0.00000 162 -1.0938 0.00000 163 0.4078 0.00000 164 0.4078 0.00000 165 1.2339 0.00000 166 1.2339 0.00000 167 1.5808 0.00000 168 1.5808 0.00000 169 1.8970 0.00000 170 1.8970 0.00000 171 2.1571 0.00000 172 2.1571 0.00000 173 2.4742 0.00000 174 2.4742 0.00000 175 2.6577 0.00000 176 2.6577 0.00000 177 2.9016 0.00000 178 2.9016 0.00000 179 3.0262 0.00000 180 3.0262 0.00000 181 3.1197 0.00000 182 3.1197 0.00000 183 3.2411 0.00000 184 3.2411 0.00000 185 3.4104 0.00000 186 3.4104 0.00000 187 3.5977 0.00000 188 3.5977 0.00000 189 3.7484 0.00000 190 3.7484 0.00000 191 3.9432 0.00000 192 3.9432 0.00000 193 4.2876 0.00000 194 4.2876 0.00000 195 4.4048 0.00000 196 4.4048 0.00000 197 4.5009 0.00000 198 4.5009 0.00000 199 4.6143 0.00000 200 4.6143 0.00000 201 4.7712 0.00000 202 4.7712 0.00000 203 4.9498 0.00000 204 4.9498 0.00000 205 4.9994 0.00000 206 4.9994 0.00000 207 5.1994 0.00000 208 5.1994 0.00000 209 5.2233 0.00000 210 5.2233 0.00000 211 5.4520 0.00000 212 5.4520 0.00000 213 5.5419 0.00000 214 5.5419 0.00000 215 5.6301 0.00000 216 5.6301 0.00000 217 5.7059 0.00000 218 5.7059 0.00000 219 5.8387 0.00000 220 5.8387 0.00000 221 5.9194 0.00000 222 5.9194 0.00000 223 5.9670 0.00000 224 5.9670 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5099 2.00000 2 -28.5095 2.00000 3 -26.3511 2.00000 4 -26.3487 2.00000 5 -25.6588 2.00000 6 -25.6444 2.00000 7 -25.5570 2.00000 8 -25.5486 2.00000 9 -25.2124 2.00000 10 -25.1899 2.00000 11 -25.0943 2.00000 12 -25.0822 2.00000 13 -24.6738 2.00000 14 -24.6720 2.00000 15 -24.4231 2.00000 16 -24.4153 2.00000 17 -24.4137 2.00000 18 -24.4108 2.00000 19 -24.1939 2.00000 20 -24.1936 2.00000 21 -24.0745 2.00000 22 -24.0709 2.00000 23 -23.3051 2.00000 24 -23.2907 2.00000 25 -23.1319 2.00000 26 -23.1294 2.00000 27 -22.1582 2.00000 28 -22.1542 2.00000 29 -21.8639 2.00000 30 -21.8522 2.00000 31 -21.5612 2.00000 32 -21.5293 2.00000 33 -21.2735 2.00000 34 -21.2179 2.00000 35 -20.3478 2.00000 36 -20.3127 2.00000 37 -20.2716 2.00000 38 -20.2712 2.00000 39 -20.0807 2.00000 40 -20.0270 2.00000 41 -14.7653 2.00000 42 -14.7204 2.00000 43 -14.2132 2.00000 44 -14.1955 2.00000 45 -13.7338 2.00000 46 -13.7198 2.00000 47 -13.4089 2.00000 48 -13.3555 2.00000 49 -13.0835 2.00000 50 -13.0426 2.00000 51 -12.8058 2.00000 52 -12.7319 2.00000 53 -12.5480 2.00000 54 -12.5368 2.00000 55 -11.8544 2.00000 56 -11.7694 2.00000 57 -11.6758 2.00000 58 -11.6485 2.00000 59 -11.4381 2.00000 60 -11.3176 2.00000 61 -11.2952 2.00000 62 -11.1329 2.00000 63 -10.9688 2.00000 64 -10.8753 2.00000 65 -10.8048 2.00000 66 -10.7910 2.00000 67 -10.7344 2.00000 68 -10.6579 2.00000 69 -10.5958 2.00000 70 -10.4463 2.00000 71 -10.2317 2.00000 72 -10.2192 2.00000 73 -10.0780 2.00000 74 -10.0757 2.00000 75 -10.0272 2.00000 76 -9.9871 2.00000 77 -9.9743 2.00000 78 -9.9334 2.00000 79 -9.7366 2.00000 80 -9.6783 2.00000 81 -9.6767 2.00000 82 -9.6734 2.00000 83 -9.5489 2.00000 84 -9.5331 2.00000 85 -9.0716 2.00000 86 -9.0151 2.00000 87 -8.7486 2.00000 88 -8.7366 2.00000 89 -8.6152 2.00000 90 -8.5553 2.00000 91 -8.3930 2.00000 92 -8.3676 2.00000 93 -8.2876 2.00000 94 -8.2758 2.00000 95 -8.1620 2.00000 96 -8.1594 2.00000 97 -8.1018 2.00000 98 -8.0868 2.00000 99 -8.0383 2.00000 100 -8.0350 2.00000 101 -7.9785 2.00000 102 -7.9642 2.00000 103 -7.8785 2.00000 104 -7.8443 2.00000 105 -7.7693 2.00000 106 -7.7440 2.00000 107 -7.6586 2.00000 108 -7.6538 2.00000 109 -7.5744 2.00000 110 -7.5523 2.00000 111 -7.5445 2.00000 112 -7.4579 2.00000 113 -7.4402 2.00000 114 -7.3908 2.00000 115 -7.1672 2.00000 116 -7.0294 2.00000 117 -6.9707 2.00000 118 -6.7572 2.00000 119 -6.7282 2.00000 120 -6.7148 2.00000 121 -6.6622 2.00000 122 -6.6417 2.00000 123 -6.4583 2.00000 124 -6.3781 2.00000 125 -6.3495 2.00000 126 -6.2737 2.00000 127 -6.2578 2.00000 128 -6.2163 2.00000 129 -6.1759 2.00000 130 -6.1615 2.00000 131 -6.0761 2.00000 132 -6.0637 2.00000 133 -5.4027 2.00000 134 -5.3195 2.00000 135 -5.2825 2.00000 136 -5.1828 2.00000 137 -5.0069 2.00000 138 -4.9357 2.00000 139 -4.8292 2.00000 140 -4.8251 2.00000 141 -4.5258 2.00000 142 -4.4163 2.00000 143 -4.3812 2.00000 144 -4.3228 2.00000 145 -4.2449 2.00000 146 -4.2267 2.00000 147 -3.9377 2.00000 148 -3.9215 2.00000 149 -3.8169 2.00000 150 -3.7313 2.00000 151 -3.7008 2.00000 152 -3.6979 2.00000 153 -3.4972 2.00000 154 -3.4448 2.00000 155 -2.4325 2.00000 156 -2.3939 2.00000 157 -2.2248 2.00000 158 -2.1520 2.00000 159 -1.9373 2.00000 160 -1.9200 2.00000 161 -0.9032 0.00000 162 -0.7506 0.00000 163 0.2091 0.00000 164 0.3154 0.00000 165 0.9201 0.00000 166 1.0871 0.00000 167 1.5520 0.00000 168 1.6895 0.00000 169 2.0617 0.00000 170 2.1037 0.00000 171 2.1158 0.00000 172 2.3035 0.00000 173 2.4850 0.00000 174 2.5573 0.00000 175 2.6572 0.00000 176 2.6823 0.00000 177 2.8482 0.00000 178 2.9255 0.00000 179 2.9998 0.00000 180 3.1214 0.00000 181 3.1541 0.00000 182 3.1712 0.00000 183 3.2553 0.00000 184 3.2681 0.00000 185 3.3483 0.00000 186 3.4385 0.00000 187 3.6053 0.00000 188 3.6307 0.00000 189 3.7112 0.00000 190 3.7283 0.00000 191 3.8901 0.00000 192 3.9187 0.00000 193 4.1708 0.00000 194 4.1769 0.00000 195 4.3343 0.00000 196 4.4038 0.00000 197 4.4845 0.00000 198 4.4978 0.00000 199 4.6603 0.00000 200 4.6997 0.00000 201 4.7998 0.00000 202 4.8372 0.00000 203 4.8574 0.00000 204 4.9742 0.00000 205 5.0096 0.00000 206 5.0228 0.00000 207 5.0615 0.00000 208 5.1980 0.00000 209 5.2640 0.00000 210 5.3513 0.00000 211 5.4163 0.00000 212 5.5034 0.00000 213 5.5860 0.00000 214 5.6050 0.00000 215 5.6547 0.00000 216 5.6654 0.00000 217 5.6923 0.00000 218 5.7413 0.00000 219 5.7800 0.00000 220 5.8442 0.00000 221 5.8864 0.00000 222 5.8885 0.00000 223 5.9435 0.00000 224 6.0156 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.005 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289172 Edisp (eV): -5.31295 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78705.71757 79097.96976-85616.55991 -396.04476 385.49612 323.23160 Hartree 83482.01339 83818.66911-77855.64297 -202.38716 188.38590 187.84930 E(xc) -1470.72141 -1470.12500 -1473.82094 -0.93274 1.03388 0.87666 Local ************************159106.50643 561.85260 -534.72647 -484.14497 n-local -842.96093 -835.65317 -856.95879 -3.00694 0.77117 1.05344 augment 207.12366 208.85932 220.00894 2.34684 -2.55364 -1.64501 Kinetic 6068.02838 6079.85945 6266.33335 38.77257 -38.30925 -28.18545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70993 -6.44399 -5.82925 0.07716 -0.12809 -0.00955 ------------------------------------------------------------------------------------- Total 3.28262 1.10874 -3.22450 0.67758 -0.03037 -0.97399 in kB 2.83357 0.95707 -2.78339 0.58489 -0.02622 -0.84075 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.323E+01 0.153E+01 0.145E+03 -.266E+01 -.101E+01 -.146E+03 -.551E+00 -.536E+00 0.150E+01 -.212E-03 -.192E-04 0.149E-02 0.323E+01 0.153E+01 0.145E+03 -.266E+01 -.101E+01 -.146E+03 -.551E+00 -.536E+00 0.150E+01 -.212E-03 -.192E-04 0.149E-02 -.730E-01 0.657E+00 -.280E+03 -.164E+00 -.127E+01 0.279E+03 0.245E+00 0.638E+00 0.111E+01 -.262E-03 -.643E-04 -.205E-03 -.730E-01 0.657E+00 -.280E+03 -.164E+00 -.127E+01 0.279E+03 0.245E+00 0.638E+00 0.111E+01 -.262E-03 -.643E-04 -.205E-03 -.106E+02 -.698E+01 -.289E+03 0.921E+01 0.851E+01 0.283E+03 0.142E+01 -.152E+01 0.594E+01 -.466E-03 -.198E-03 0.164E-02 0.552E+01 0.367E+01 0.992E+03 -.670E+01 -.642E+01 -.998E+03 0.121E+01 0.276E+01 0.611E+01 -.102E-02 0.249E-02 0.476E-02 -.106E+02 -.698E+01 -.289E+03 0.921E+01 0.851E+01 0.283E+03 0.142E+01 -.152E+01 0.594E+01 -.466E-03 -.198E-03 0.164E-02 0.552E+01 0.367E+01 0.992E+03 -.670E+01 -.642E+01 -.998E+03 0.121E+01 0.276E+01 0.611E+01 -.102E-02 0.249E-02 0.476E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.995E+01 0.638E-03 -.140E-02 0.177E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.729E-02 -.894E-03 0.497E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.995E+01 0.638E-03 -.140E-02 0.177E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.729E-02 -.894E-03 0.497E-02 -.151E+02 -.895E+02 -.859E+03 0.169E+02 0.100E+03 0.889E+03 -.176E+01 -.109E+02 -.304E+02 -.626E-03 -.953E-03 0.862E-03 -.147E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.330E+02 0.111E-02 0.131E-02 0.221E-02 -.151E+02 -.895E+02 -.859E+03 0.169E+02 0.100E+03 0.889E+03 -.176E+01 -.109E+02 -.304E+02 -.626E-03 -.953E-03 0.862E-03 -.147E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.330E+02 0.111E-02 0.131E-02 0.221E-02 0.680E+01 -.202E+03 0.346E+02 -.914E+01 0.243E+03 -.655E+02 0.237E+01 -.409E+02 0.308E+02 -.192E-02 0.268E-04 0.139E-02 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.294E+02 0.188E-02 0.271E-02 0.345E-02 0.680E+01 -.202E+03 0.346E+02 -.914E+01 0.243E+03 -.655E+02 0.237E+01 -.409E+02 0.308E+02 -.192E-02 0.268E-04 0.139E-02 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.294E+02 0.188E-02 0.271E-02 0.345E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.805E+01 0.262E-03 0.133E-02 0.565E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.717E+01 -.435E-02 -.186E-02 0.465E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.805E+01 0.262E-03 0.133E-02 0.565E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.717E+01 -.435E-02 -.186E-02 0.465E-02 -.482E+01 -.160E+02 0.195E+03 -.107E+02 0.983E+01 -.230E+03 0.155E+02 0.619E+01 0.346E+02 0.223E-02 0.101E-02 0.235E-02 0.158E+02 0.301E+02 0.595E+03 -.668E+01 -.414E+02 -.568E+03 -.911E+01 0.113E+02 -.265E+02 0.101E-02 0.274E-03 0.721E-02 -.482E+01 -.160E+02 0.195E+03 -.107E+02 0.983E+01 -.230E+03 0.155E+02 0.619E+01 0.346E+02 0.223E-02 0.101E-02 0.235E-02 0.158E+02 0.301E+02 0.595E+03 -.668E+01 -.414E+02 -.568E+03 -.911E+01 0.113E+02 -.265E+02 0.101E-02 0.274E-03 0.721E-02 -.375E+02 0.405E+02 0.940E+02 0.733E+02 -.500E+02 -.748E+02 -.358E+02 0.953E+01 -.193E+02 -.443E-03 -.460E-02 0.332E-02 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.707E+01 -.119E+02 0.174E-02 0.194E-02 0.474E-02 -.375E+02 0.405E+02 0.940E+02 0.733E+02 -.500E+02 -.748E+02 -.358E+02 0.953E+01 -.193E+02 -.443E-03 -.460E-02 0.332E-02 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.707E+01 -.119E+02 0.174E-02 0.194E-02 0.474E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.383E+02 -.139E+03 0.205E+02 -.899E+01 -.312E+02 0.137E-02 -.860E-03 0.330E-02 -.581E+02 -.894E+01 0.521E+03 0.446E+02 -.428E+01 -.495E+03 0.135E+02 0.132E+02 -.266E+02 0.267E-02 -.399E-03 0.588E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.383E+02 -.139E+03 0.205E+02 -.899E+01 -.312E+02 0.137E-02 -.860E-03 0.330E-02 -.581E+02 -.894E+01 0.521E+03 0.446E+02 -.428E+01 -.495E+03 0.135E+02 0.132E+02 -.266E+02 0.267E-02 -.399E-03 0.588E-02 0.329E+01 -.739E+01 -.755E+03 -.212E+02 0.873E+01 0.783E+03 0.179E+02 -.133E+01 -.280E+02 -.235E-02 0.117E-02 -.119E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.888E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.441E-02 -.274E-02 -.324E-02 0.329E+01 -.739E+01 -.755E+03 -.212E+02 0.873E+01 0.783E+03 0.179E+02 -.133E+01 -.280E+02 -.235E-02 0.117E-02 -.119E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.888E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.441E-02 -.274E-02 -.324E-02 0.276E+01 0.775E+00 -.787E+03 0.138E+02 0.180E+01 0.814E+03 -.166E+02 -.256E+01 -.268E+02 -.214E-02 -.992E-03 -.373E-04 -.334E+02 0.103E+02 -.108E+04 0.555E+02 0.677E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 -.705E-03 0.118E-02 -.124E-02 0.276E+01 0.775E+00 -.787E+03 0.138E+02 0.180E+01 0.814E+03 -.166E+02 -.256E+01 -.268E+02 -.214E-02 -.992E-03 -.373E-04 -.334E+02 0.103E+02 -.108E+04 0.555E+02 0.677E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 -.705E-03 0.118E-02 -.124E-02 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.522E+01 0.334E+02 -.233E-02 0.109E-02 -.401E-02 0.652E+01 -.926E+01 -.394E+03 -.524E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 -.135E-02 0.118E-02 0.538E-03 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.522E+01 0.334E+02 -.233E-02 0.109E-02 -.401E-02 0.652E+01 -.926E+01 -.394E+03 -.524E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 -.135E-02 0.118E-02 0.538E-03 0.930E+01 -.534E+02 -.244E+02 -.110E+02 0.598E+02 0.295E+02 0.169E+01 -.640E+01 -.507E+01 0.500E-04 0.153E-03 0.456E-03 0.137E+01 0.121E+02 0.173E+03 0.355E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.120E-03 -.157E-03 0.841E-03 0.930E+01 -.534E+02 -.244E+02 -.110E+02 0.598E+02 0.295E+02 0.169E+01 -.640E+01 -.507E+01 0.500E-04 0.153E-03 0.456E-03 0.137E+01 0.121E+02 0.173E+03 0.355E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.120E-03 -.157E-03 0.841E-03 -.500E+02 0.312E+02 -.381E+01 0.562E+02 -.356E+02 0.705E+01 -.620E+01 0.444E+01 -.322E+01 0.150E-03 -.344E-04 0.410E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.220E+01 -.589E-04 -.137E-04 0.103E-02 -.500E+02 0.312E+02 -.381E+01 0.562E+02 -.356E+02 0.705E+01 -.620E+01 0.444E+01 -.322E+01 0.150E-03 -.344E-04 0.410E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.220E+01 -.589E-04 -.137E-04 0.103E-02 0.565E+02 0.510E+02 0.557E+02 -.626E+02 -.560E+02 -.584E+02 0.607E+01 0.502E+01 0.273E+01 0.216E-03 0.398E-04 0.610E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.272E+00 0.204E-04 0.916E-04 0.848E-03 0.565E+02 0.510E+02 0.557E+02 -.626E+02 -.560E+02 -.584E+02 0.607E+01 0.502E+01 0.273E+01 0.216E-03 0.398E-04 0.610E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.272E+00 0.204E-04 0.916E-04 0.848E-03 0.251E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.234E+02 0.290E+01 -.732E+01 0.652E+00 -.353E-04 -.100E-03 0.466E-03 -.877E+01 0.222E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 -.110E-03 -.491E-05 0.817E-03 0.251E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.234E+02 0.290E+01 -.732E+01 0.652E+00 -.353E-04 -.100E-03 0.466E-03 -.877E+01 0.222E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 -.110E-03 -.491E-05 0.817E-03 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.776E+02 -.720E+01 -.149E+01 0.313E+01 0.677E-04 0.387E-05 0.636E-03 0.141E+01 -.259E+01 0.162E+03 -.482E+01 0.314E+01 -.167E+03 0.343E+01 -.547E+00 0.471E+01 0.175E-03 -.374E-04 0.115E-02 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.776E+02 -.720E+01 -.149E+01 0.313E+01 0.677E-04 0.387E-05 0.636E-03 0.141E+01 -.259E+01 0.162E+03 -.482E+01 0.314E+01 -.167E+03 0.343E+01 -.547E+00 0.471E+01 0.175E-03 -.374E-04 0.115E-02 0.298E+02 0.262E+02 0.821E+02 -.319E+02 -.300E+02 -.859E+02 0.216E+01 0.380E+01 0.382E+01 -.975E-04 -.256E-04 0.598E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.379E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.868E-04 -.140E-04 0.925E-03 0.298E+02 0.262E+02 0.821E+02 -.319E+02 -.300E+02 -.859E+02 0.216E+01 0.380E+01 0.382E+01 -.975E-04 -.256E-04 0.598E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.379E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.868E-04 -.140E-04 0.925E-03 0.288E+01 -.210E+02 -.402E+02 -.405E+01 0.253E+02 0.345E+02 0.118E+01 -.428E+01 0.568E+01 0.333E-05 0.971E-04 0.274E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 -.130E-03 -.167E-03 -.236E-03 0.288E+01 -.210E+02 -.402E+02 -.405E+01 0.253E+02 0.345E+02 0.118E+01 -.428E+01 0.568E+01 0.333E-05 0.971E-04 0.274E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 -.130E-03 -.167E-03 -.236E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.623E+01 0.393E+01 0.136E+01 0.166E-03 0.763E-04 -.244E-05 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 0.213E-03 -.961E-04 -.299E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.623E+01 0.393E+01 0.136E+01 0.166E-03 0.763E-04 -.244E-05 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 0.213E-03 -.961E-04 -.299E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.156E+01 -.278E-04 0.664E-05 0.117E-03 0.523E+02 -.181E+02 -.147E+03 -.588E+02 0.205E+02 0.144E+03 0.651E+01 -.240E+01 0.313E+01 0.142E-03 0.409E-04 -.135E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.156E+01 -.278E-04 0.664E-05 0.117E-03 0.523E+02 -.181E+02 -.147E+03 -.588E+02 0.205E+02 0.144E+03 0.651E+01 -.240E+01 0.313E+01 0.142E-03 0.409E-04 -.135E-03 -.315E+01 -.139E+02 -.489E+02 0.426E+01 0.177E+02 0.437E+02 -.112E+01 -.380E+01 0.520E+01 -.765E-04 -.372E-04 0.196E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.730E+02 0.150E+03 -.536E-01 0.745E+01 0.217E+01 0.575E-04 0.127E-03 -.239E-03 -.315E+01 -.139E+02 -.489E+02 0.426E+01 0.177E+02 0.437E+02 -.112E+01 -.380E+01 0.520E+01 -.765E-04 -.372E-04 0.196E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.730E+02 0.150E+03 -.536E-01 0.745E+01 0.217E+01 0.575E-04 0.127E-03 -.239E-03 0.604E+02 -.538E+02 -.211E+03 -.665E+02 0.592E+02 0.213E+03 0.612E+01 -.536E+01 -.223E+01 -.955E-04 -.149E-03 -.607E-03 0.387E+02 0.113E+02 -.421E+01 -.453E+02 -.130E+02 0.165E+00 0.665E+01 0.165E+01 0.399E+01 0.227E-04 -.676E-05 0.362E-03 0.604E+02 -.538E+02 -.211E+03 -.665E+02 0.592E+02 0.213E+03 0.612E+01 -.536E+01 -.223E+01 -.955E-04 -.149E-03 -.607E-03 0.387E+02 0.113E+02 -.421E+01 -.453E+02 -.130E+02 0.165E+00 0.665E+01 0.165E+01 0.399E+01 0.227E-04 -.676E-05 0.362E-03 -.119E+02 0.533E+02 -.245E+03 0.131E+02 -.591E+02 0.252E+03 -.120E+01 0.577E+01 -.607E+01 -.322E-05 -.542E-04 -.637E-03 -.331E+02 0.223E+02 -.639E+01 0.395E+02 -.250E+02 0.250E+01 -.634E+01 0.271E+01 0.385E+01 -.797E-04 -.620E-04 0.308E-03 -.119E+02 0.533E+02 -.245E+03 0.131E+02 -.591E+02 0.252E+03 -.120E+01 0.577E+01 -.607E+01 -.322E-05 -.542E-04 -.637E-03 -.331E+02 0.223E+02 -.639E+01 0.395E+02 -.250E+02 0.250E+01 -.634E+01 0.271E+01 0.385E+01 -.797E-04 -.620E-04 0.308E-03 ----------------------------------------------------------------------------------------------- -.317E+01 0.382E+02 0.149E+03 0.426E-12 0.782E-13 -.355E-12 0.318E+01 -.382E+02 -.150E+03 -.358E-02 0.778E-03 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22952 -0.12080 15.13479 0.021378 0.004944 -0.001181 3.37571 4.82950 15.13479 0.021378 0.004944 -0.001181 6.95287 9.13439 21.22748 0.006329 0.012378 0.003855 3.34764 4.18409 21.22748 0.006329 0.012378 0.003855 3.25586 8.19420 19.01003 -0.008950 0.002384 -0.010591 3.80990 1.50939 12.62286 0.030159 0.008345 -0.015359 6.86110 3.24390 19.01003 -0.008950 0.002384 -0.010591 0.20467 6.45968 12.62286 0.030159 0.008345 -0.015359 0.89456 2.45329 18.78823 -0.018155 0.034961 0.007915 6.31565 7.39438 12.30403 -0.023943 -0.004896 -0.005772 4.49980 7.40359 18.78823 -0.018155 0.034961 0.007915 2.71042 2.44408 12.30403 -0.023943 -0.004896 -0.005772 3.33815 8.74521 20.48053 0.021600 0.005920 -0.007052 3.89616 0.35044 11.76793 -0.006225 0.038848 0.049689 6.94339 3.79492 20.48053 0.021600 0.005920 -0.007052 0.29092 5.30074 11.76793 -0.006225 0.038848 0.049689 3.12063 9.33791 18.13718 0.020655 0.002970 0.006899 3.56794 0.99364 14.09602 -0.000826 -0.026890 -0.018527 6.72587 4.38761 18.13718 0.020655 0.002970 0.006899 -0.03730 5.94393 14.09602 -0.000826 -0.026890 -0.018527 2.09250 7.27782 18.95763 -0.022311 -0.030484 0.006679 5.10893 2.28031 12.69727 0.026315 -0.008365 0.000596 5.69774 2.32753 18.95763 -0.022311 -0.030484 0.006679 1.50369 7.23060 12.69727 0.026315 -0.008365 0.000596 1.12129 0.60227 16.57574 -0.001974 0.007481 -0.003658 5.42364 8.79545 14.20602 0.010413 -0.018461 -0.002474 4.72653 5.55257 16.57574 -0.001974 0.007481 -0.003658 1.81841 3.84516 14.20602 0.010413 -0.018461 -0.002474 1.84857 5.18147 16.63029 -0.009722 -0.024585 -0.002998 4.89397 4.59529 13.89017 -0.001787 -0.007161 -0.001625 5.45380 0.23118 16.63029 -0.009722 -0.024585 -0.002998 1.28873 9.54558 13.89017 -0.001787 -0.007161 -0.001625 0.52084 7.71160 15.87815 0.007730 -0.006875 -0.005169 6.71057 1.88927 14.62967 -0.006536 -0.005252 0.025832 4.12608 2.76130 15.87815 0.007730 -0.006875 -0.005169 3.10534 6.83957 14.62967 -0.006536 -0.005252 0.025832 1.27320 0.58162 20.65030 0.018584 0.005368 0.023755 1.26329 7.88845 22.00068 0.009015 0.008602 -0.001451 4.87844 5.53192 20.65030 0.018584 0.005368 0.023755 4.86853 2.93816 22.00068 0.009015 0.008602 -0.001451 1.77905 5.50622 20.77874 -0.020223 0.000484 -0.005330 1.84671 2.91192 21.97804 -0.015715 0.010800 -0.005779 5.38428 0.55592 20.77874 -0.020223 0.000484 -0.005330 5.45195 7.86222 21.97804 -0.015715 0.010800 -0.005779 3.44398 5.11279 23.15975 -0.008436 0.003960 -0.003746 3.31561 3.37690 19.40027 -0.014131 0.000847 0.011484 7.04921 0.16250 23.15975 -0.008436 0.003960 -0.003746 6.92085 8.32719 19.40027 -0.014131 0.000847 0.011484 0.93762 1.33984 17.18420 0.000971 -0.002083 -0.002023 5.75130 8.26120 13.36974 0.000515 0.002573 0.004884 4.54285 6.29013 17.18420 0.000971 -0.002083 -0.002023 2.14607 3.31091 13.36974 0.000515 0.002573 0.004884 1.85069 0.09055 16.97526 -0.000567 0.002174 0.001955 4.73454 9.44751 13.91387 0.000420 0.003859 -0.006730 5.45593 5.04085 16.97526 -0.000567 0.002174 0.001955 1.12931 4.49721 13.91387 0.000420 0.003859 -0.006730 1.12616 4.60956 16.30858 0.014664 0.003721 0.006096 5.74546 5.12288 13.92053 -0.000186 0.005809 0.001763 4.73140 9.55985 16.30858 0.014664 0.003721 0.006096 2.14023 0.17259 13.92053 -0.000186 0.005809 0.001763 1.47003 6.09046 16.53793 -0.000552 0.002451 0.001985 4.98787 3.83600 13.24249 -0.001706 0.001145 -0.000237 5.07527 1.14016 16.53793 -0.000552 0.002451 0.001985 1.38263 8.78630 13.24249 -0.001706 0.001145 -0.000237 1.40902 7.89028 15.48820 -0.007714 -0.001612 0.003916 6.10361 1.99777 13.79309 -0.004955 -0.006698 -0.016051 5.01426 2.93998 15.48820 -0.007714 -0.001612 0.003916 2.49838 6.94807 13.79309 -0.004955 -0.006698 -0.016051 0.16312 7.02886 15.17379 0.014144 0.011425 0.005465 0.32863 2.37474 14.42030 0.017125 0.001987 -0.000094 3.76836 2.07857 15.17379 0.014144 0.011425 0.005465 3.93387 7.32504 14.42030 0.017125 0.001987 -0.000094 1.11740 1.17522 19.85313 -0.005200 0.002874 -0.010865 1.23208 6.95088 21.67042 -0.003129 -0.006804 -0.002318 4.72263 6.12551 19.85313 -0.005200 0.002874 -0.010865 4.83731 2.00058 21.67042 -0.003129 -0.006804 -0.002318 2.09914 0.05887 20.45622 -0.013180 -0.002655 -0.006719 2.10566 8.20570 21.56687 -0.025391 -0.009789 0.004688 5.70437 5.00916 20.45622 -0.013180 -0.002655 -0.006719 5.71090 3.25540 21.56687 -0.025391 -0.009789 0.004688 0.96862 4.96415 20.55600 -0.001389 0.002966 -0.003520 0.99866 3.21794 21.55843 0.014777 -0.013356 0.006472 4.57385 0.01385 20.55600 -0.001389 0.002966 -0.003520 4.60389 8.16824 21.55843 0.014777 -0.013356 0.006472 1.94618 6.10436 19.96738 0.000440 0.002006 -0.008344 1.84948 1.96426 21.68714 -0.005536 -0.011628 0.007768 5.55142 1.15407 19.96738 0.000440 0.002006 -0.008344 5.45471 6.91455 21.68714 -0.005536 -0.011628 0.007768 2.73108 5.71301 23.43810 0.005087 0.004486 -0.015037 2.49327 3.16259 18.90008 -0.003200 -0.002203 -0.014204 6.33632 0.76272 23.43810 0.005087 0.004486 -0.015037 6.09851 8.11288 18.90008 -0.003200 -0.002203 -0.014204 -0.04706 -0.49022 23.87155 -0.009688 -0.003008 0.008234 0.49860 7.98318 18.91542 0.001002 -0.002960 -0.013075 3.55818 4.46007 23.87155 -0.009688 -0.003008 0.008234 4.10383 3.03289 18.91542 0.001002 -0.002960 -0.013075 ----------------------------------------------------------------------------------- total drift: 0.004083 -0.001359 -0.000459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7768923758 eV energy without entropy= -504.7768923739 energy(sigma->0) = -504.77689237 d Force = 0.1770062E-03[-0.216E-03, 0.570E-03] d Energy = 0.1750306E-03 0.198E-05 d Force =-0.7496848E+01[-0.749E+01,-0.750E+01] d Ewald =-0.7496849E+01 0.892E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4917847E-04 (-0.3193877E-02) number of electron 320.0000009 magnetization augmentation part 24.2935398 magnetization free energy = -0.499463987070E+03 energy without entropy= -0.499463987068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6005894E-04 (-0.6671444E-04) number of electron 320.0000009 magnetization augmentation part 24.2937113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 0.9711 free energy = -0.499464047129E+03 energy without entropy= -0.499464047127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4158377E-05 (-0.1387085E-05) number of electron 320.0000009 magnetization augmentation part 24.2937113 magnetization free energy = -0.499464042970E+03 energy without entropy= -0.499464042968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6352 2 -41.6352 3 -44.5979 4 -44.5979 5-100.0752 6 -96.0221 7-100.0752 8 -96.0221 9 -79.8477 10 -75.6831 11 -79.8477 12 -75.6831 13 -80.1763 14 -75.2958 15 -80.1763 16 -75.2958 17 -79.4049 18 -76.1716 19 -79.4049 20 -76.1716 21 -79.7552 22 -75.9194 23 -79.7552 24 -75.9194 25 -78.5488 26 -77.0845 27 -78.5488 28 -77.0845 29 -78.4000 30 -76.6483 31 -78.4000 32 -76.6483 33 -77.5402 34 -77.2835 35 -77.5402 36 -77.2835 37 -80.7413 38 -80.7407 39 -80.7413 40 -80.7407 41 -80.7035 42 -80.5511 43 -80.7035 44 -80.5511 45 -81.6521 46 -79.8891 47 -81.6521 48 -79.8891 49 -42.4816 50 -39.3800 51 -42.4816 52 -39.3800 53 -42.3322 54 -40.5090 55 -42.3322 56 -40.5090 57 -42.2831 58 -39.8300 59 -42.2831 60 -39.8300 61 -41.8397 62 -39.7581 63 -41.8397 64 -39.7581 65 -41.3654 66 -39.7199 67 -41.3654 68 -39.7199 69 -40.0044 70 -41.0083 71 -40.0044 72 -41.0083 73 -43.7495 74 -44.1826 75 -43.7495 76 -44.1826 77 -44.1037 78 -44.1261 79 -44.1037 80 -44.1261 81 -44.0305 82 -44.0783 83 -44.0305 84 -44.0783 85 -43.4465 86 -44.0290 87 -43.4465 88 -44.0290 89 -45.5132 90 -43.2811 91 -45.5132 92 -43.2811 93 -45.4744 94 -43.2354 95 -45.4744 96 -43.2354 E-fermi : -1.7119 XC(G=0): -4.2384 alpha+bet : -3.1374 Fermi energy: -1.7119314137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5213 2.00000 2 -28.5033 2.00000 3 -26.3554 2.00000 4 -26.3463 2.00000 5 -25.7176 2.00000 6 -25.6225 2.00000 7 -25.5150 2.00000 8 -25.4346 2.00000 9 -25.4122 2.00000 10 -25.1836 2.00000 11 -25.0571 2.00000 12 -25.0112 2.00000 13 -24.6141 2.00000 14 -24.6067 2.00000 15 -24.4254 2.00000 16 -24.4031 2.00000 17 -24.3830 2.00000 18 -24.3629 2.00000 19 -24.3174 2.00000 20 -24.3061 2.00000 21 -24.1404 2.00000 22 -24.0361 2.00000 23 -23.3094 2.00000 24 -23.2855 2.00000 25 -23.1307 2.00000 26 -23.1290 2.00000 27 -22.1589 2.00000 28 -22.1581 2.00000 29 -21.8271 2.00000 30 -21.8192 2.00000 31 -21.6178 2.00000 32 -21.5344 2.00000 33 -21.3044 2.00000 34 -21.1931 2.00000 35 -20.3658 2.00000 36 -20.3060 2.00000 37 -20.2720 2.00000 38 -20.2430 2.00000 39 -20.0979 2.00000 40 -20.0190 2.00000 41 -14.8386 2.00000 42 -14.4440 2.00000 43 -14.2162 2.00000 44 -14.1931 2.00000 45 -13.8556 2.00000 46 -13.7290 2.00000 47 -13.4620 2.00000 48 -13.1310 2.00000 49 -12.9565 2.00000 50 -12.8447 2.00000 51 -12.8346 2.00000 52 -12.8022 2.00000 53 -12.5935 2.00000 54 -12.5631 2.00000 55 -12.0646 2.00000 56 -11.8507 2.00000 57 -11.7632 2.00000 58 -11.6243 2.00000 59 -11.5687 2.00000 60 -11.3321 2.00000 61 -11.3019 2.00000 62 -11.2181 2.00000 63 -11.0184 2.00000 64 -10.8299 2.00000 65 -10.8136 2.00000 66 -10.7263 2.00000 67 -10.6847 2.00000 68 -10.6844 2.00000 69 -10.5853 2.00000 70 -10.4630 2.00000 71 -10.4054 2.00000 72 -10.2234 2.00000 73 -10.1665 2.00000 74 -10.0528 2.00000 75 -10.0357 2.00000 76 -10.0125 2.00000 77 -9.9716 2.00000 78 -9.7804 2.00000 79 -9.7455 2.00000 80 -9.7419 2.00000 81 -9.7339 2.00000 82 -9.6135 2.00000 83 -9.5985 2.00000 84 -9.4805 2.00000 85 -9.1740 2.00000 86 -8.8758 2.00000 87 -8.7159 2.00000 88 -8.6903 2.00000 89 -8.5006 2.00000 90 -8.4869 2.00000 91 -8.4810 2.00000 92 -8.3511 2.00000 93 -8.3473 2.00000 94 -8.3179 2.00000 95 -8.2029 2.00000 96 -8.1479 2.00000 97 -8.0853 2.00000 98 -8.0715 2.00000 99 -7.9662 2.00000 100 -7.9641 2.00000 101 -7.9006 2.00000 102 -7.8971 2.00000 103 -7.8834 2.00000 104 -7.8328 2.00000 105 -7.8114 2.00000 106 -7.7992 2.00000 107 -7.7401 2.00000 108 -7.7359 2.00000 109 -7.7185 2.00000 110 -7.5175 2.00000 111 -7.5004 2.00000 112 -7.4649 2.00000 113 -7.4438 2.00000 114 -7.3082 2.00000 115 -7.1291 2.00000 116 -6.9325 2.00000 117 -6.8008 2.00000 118 -6.7778 2.00000 119 -6.7577 2.00000 120 -6.7048 2.00000 121 -6.7044 2.00000 122 -6.6715 2.00000 123 -6.4794 2.00000 124 -6.4777 2.00000 125 -6.3349 2.00000 126 -6.3199 2.00000 127 -6.2295 2.00000 128 -6.2238 2.00000 129 -6.1749 2.00000 130 -6.0430 2.00000 131 -6.0321 2.00000 132 -5.9725 2.00000 133 -5.3766 2.00000 134 -5.3052 2.00000 135 -5.3003 2.00000 136 -5.1957 2.00000 137 -5.0221 2.00000 138 -4.9594 2.00000 139 -4.8363 2.00000 140 -4.7544 2.00000 141 -4.4966 2.00000 142 -4.4770 2.00000 143 -4.4190 2.00000 144 -4.2761 2.00000 145 -4.2597 2.00000 146 -4.1440 2.00000 147 -3.9228 2.00000 148 -3.8971 2.00000 149 -3.7970 2.00000 150 -3.7889 2.00000 151 -3.6877 2.00000 152 -3.6702 2.00000 153 -3.5614 2.00000 154 -3.4222 2.00000 155 -2.4528 2.00000 156 -2.3902 2.00000 157 -2.2473 2.00000 158 -2.1435 2.00000 159 -1.9371 2.00000 160 -1.9117 2.00000 161 -1.5155 0.00000 162 -0.3070 0.00000 163 -0.0059 0.00000 164 0.3551 0.00000 165 1.0398 0.00000 166 1.2575 0.00000 167 1.4923 0.00000 168 1.8530 0.00000 169 1.9623 0.00000 170 1.9758 0.00000 171 1.9972 0.00000 172 2.2301 0.00000 173 2.4572 0.00000 174 2.5210 0.00000 175 2.6953 0.00000 176 2.7611 0.00000 177 2.8594 0.00000 178 2.9592 0.00000 179 2.9964 0.00000 180 3.0140 0.00000 181 3.0205 0.00000 182 3.1730 0.00000 183 3.1853 0.00000 184 3.2830 0.00000 185 3.3623 0.00000 186 3.4906 0.00000 187 3.5613 0.00000 188 3.7431 0.00000 189 3.7796 0.00000 190 3.7813 0.00000 191 3.8162 0.00000 192 3.9507 0.00000 193 4.1287 0.00000 194 4.1291 0.00000 195 4.1580 0.00000 196 4.2208 0.00000 197 4.2972 0.00000 198 4.4571 0.00000 199 4.5167 0.00000 200 4.6321 0.00000 201 4.7160 0.00000 202 4.9507 0.00000 203 4.9754 0.00000 204 5.0414 0.00000 205 5.1786 0.00000 206 5.2392 0.00000 207 5.2924 0.00000 208 5.2947 0.00000 209 5.3240 0.00000 210 5.3549 0.00000 211 5.4785 0.00000 212 5.5042 0.00000 213 5.5675 0.00000 214 5.5921 0.00000 215 5.6456 0.00000 216 5.6562 0.00000 217 5.7326 0.00000 218 5.7850 0.00000 219 5.8290 0.00000 220 5.8792 0.00000 221 5.9013 0.00000 222 5.9672 0.00000 223 5.9675 0.00000 224 6.0605 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5147 2.00000 2 -28.5056 2.00000 3 -26.3527 2.00000 4 -26.3481 2.00000 5 -25.6989 2.00000 6 -25.6532 2.00000 7 -25.4918 2.00000 8 -25.4533 2.00000 9 -25.3662 2.00000 10 -25.2523 2.00000 11 -25.0504 2.00000 12 -25.0284 2.00000 13 -24.6698 2.00000 14 -24.6573 2.00000 15 -24.4278 2.00000 16 -24.4188 2.00000 17 -24.4137 2.00000 18 -24.4077 2.00000 19 -24.2077 2.00000 20 -24.1752 2.00000 21 -24.1177 2.00000 22 -24.0395 2.00000 23 -23.3045 2.00000 24 -23.2924 2.00000 25 -23.1305 2.00000 26 -23.1297 2.00000 27 -22.1556 2.00000 28 -22.1548 2.00000 29 -21.8552 2.00000 30 -21.8542 2.00000 31 -21.5733 2.00000 32 -21.5312 2.00000 33 -21.2682 2.00000 34 -21.2157 2.00000 35 -20.3467 2.00000 36 -20.3120 2.00000 37 -20.2782 2.00000 38 -20.2682 2.00000 39 -20.0715 2.00000 40 -20.0325 2.00000 41 -14.8129 2.00000 42 -14.6373 2.00000 43 -14.2108 2.00000 44 -14.1988 2.00000 45 -13.8616 2.00000 46 -13.7821 2.00000 47 -13.3185 2.00000 48 -13.2667 2.00000 49 -13.0843 2.00000 50 -13.0186 2.00000 51 -12.7742 2.00000 52 -12.7458 2.00000 53 -12.5672 2.00000 54 -12.5013 2.00000 55 -11.9753 2.00000 56 -11.9207 2.00000 57 -11.5915 2.00000 58 -11.5156 2.00000 59 -11.4791 2.00000 60 -11.2808 2.00000 61 -11.2505 2.00000 62 -11.2209 2.00000 63 -10.9712 2.00000 64 -10.8532 2.00000 65 -10.8157 2.00000 66 -10.7657 2.00000 67 -10.7193 2.00000 68 -10.6390 2.00000 69 -10.5713 2.00000 70 -10.4796 2.00000 71 -10.2866 2.00000 72 -10.2121 2.00000 73 -10.1064 2.00000 74 -10.0680 2.00000 75 -10.0326 2.00000 76 -9.9915 2.00000 77 -9.9659 2.00000 78 -9.9615 2.00000 79 -9.7737 2.00000 80 -9.7563 2.00000 81 -9.6805 2.00000 82 -9.5766 2.00000 83 -9.5584 2.00000 84 -9.4571 2.00000 85 -9.1204 2.00000 86 -8.8787 2.00000 87 -8.8042 2.00000 88 -8.7090 2.00000 89 -8.5696 2.00000 90 -8.5460 2.00000 91 -8.3901 2.00000 92 -8.3605 2.00000 93 -8.3127 2.00000 94 -8.2797 2.00000 95 -8.1996 2.00000 96 -8.1174 2.00000 97 -8.0906 2.00000 98 -8.0753 2.00000 99 -8.0494 2.00000 100 -8.0281 2.00000 101 -8.0051 2.00000 102 -7.9683 2.00000 103 -7.9234 2.00000 104 -7.8200 2.00000 105 -7.8062 2.00000 106 -7.7541 2.00000 107 -7.7311 2.00000 108 -7.6990 2.00000 109 -7.6491 2.00000 110 -7.5257 2.00000 111 -7.4880 2.00000 112 -7.4800 2.00000 113 -7.4415 2.00000 114 -7.4327 2.00000 115 -7.0679 2.00000 116 -7.0255 2.00000 117 -6.8261 2.00000 118 -6.8133 2.00000 119 -6.7272 2.00000 120 -6.7083 2.00000 121 -6.6744 2.00000 122 -6.6248 2.00000 123 -6.4124 2.00000 124 -6.3973 2.00000 125 -6.3403 2.00000 126 -6.3287 2.00000 127 -6.2821 2.00000 128 -6.1984 2.00000 129 -6.1745 2.00000 130 -6.1581 2.00000 131 -6.0869 2.00000 132 -6.0635 2.00000 133 -5.3765 2.00000 134 -5.3422 2.00000 135 -5.2926 2.00000 136 -5.2073 2.00000 137 -4.9981 2.00000 138 -4.9615 2.00000 139 -4.8210 2.00000 140 -4.7868 2.00000 141 -4.4929 2.00000 142 -4.4885 2.00000 143 -4.3606 2.00000 144 -4.3036 2.00000 145 -4.2650 2.00000 146 -4.2204 2.00000 147 -3.9363 2.00000 148 -3.9293 2.00000 149 -3.7736 2.00000 150 -3.7598 2.00000 151 -3.6898 2.00000 152 -3.6888 2.00000 153 -3.5164 2.00000 154 -3.4471 2.00000 155 -2.4232 2.00000 156 -2.3936 2.00000 157 -2.2178 2.00000 158 -2.1665 2.00000 159 -1.9379 2.00000 160 -1.9260 2.00000 161 -1.1685 0.00000 162 -0.4561 0.00000 163 0.3384 0.00000 164 0.4219 0.00000 165 0.7613 0.00000 166 1.1583 0.00000 167 1.5233 0.00000 168 1.6112 0.00000 169 1.7967 0.00000 170 1.8596 0.00000 171 2.1909 0.00000 172 2.3476 0.00000 173 2.4658 0.00000 174 2.4912 0.00000 175 2.6002 0.00000 176 2.7318 0.00000 177 2.7750 0.00000 178 2.9332 0.00000 179 3.0743 0.00000 180 3.0952 0.00000 181 3.1464 0.00000 182 3.1611 0.00000 183 3.3075 0.00000 184 3.3770 0.00000 185 3.3905 0.00000 186 3.4892 0.00000 187 3.5357 0.00000 188 3.7155 0.00000 189 3.7805 0.00000 190 3.8323 0.00000 191 3.9080 0.00000 192 4.0529 0.00000 193 4.1872 0.00000 194 4.2327 0.00000 195 4.2818 0.00000 196 4.3718 0.00000 197 4.4696 0.00000 198 4.5206 0.00000 199 4.6253 0.00000 200 4.6497 0.00000 201 4.8074 0.00000 202 4.8231 0.00000 203 4.8900 0.00000 204 4.9892 0.00000 205 5.0156 0.00000 206 5.1227 0.00000 207 5.1307 0.00000 208 5.2169 0.00000 209 5.2943 0.00000 210 5.4152 0.00000 211 5.4267 0.00000 212 5.5099 0.00000 213 5.5380 0.00000 214 5.5519 0.00000 215 5.6359 0.00000 216 5.6493 0.00000 217 5.7518 0.00000 218 5.7866 0.00000 219 5.8154 0.00000 220 5.8456 0.00000 221 5.9103 0.00000 222 5.9350 0.00000 223 6.0113 0.00000 224 6.0280 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5124 2.00000 2 -28.5124 2.00000 3 -26.3507 2.00000 4 -26.3507 2.00000 5 -25.6645 2.00000 6 -25.6645 2.00000 7 -25.5331 2.00000 8 -25.5331 2.00000 9 -25.2139 2.00000 10 -25.2139 2.00000 11 -25.0709 2.00000 12 -25.0709 2.00000 13 -24.6088 2.00000 14 -24.6088 2.00000 15 -24.4143 2.00000 16 -24.4143 2.00000 17 -24.3726 2.00000 18 -24.3726 2.00000 19 -24.3125 2.00000 20 -24.3125 2.00000 21 -24.0836 2.00000 22 -24.0836 2.00000 23 -23.2979 2.00000 24 -23.2979 2.00000 25 -23.1300 2.00000 26 -23.1300 2.00000 27 -22.1585 2.00000 28 -22.1585 2.00000 29 -21.8245 2.00000 30 -21.8245 2.00000 31 -21.5739 2.00000 32 -21.5739 2.00000 33 -21.2531 2.00000 34 -21.2531 2.00000 35 -20.3318 2.00000 36 -20.3318 2.00000 37 -20.2569 2.00000 38 -20.2569 2.00000 39 -20.0594 2.00000 40 -20.0594 2.00000 41 -14.6932 2.00000 42 -14.6932 2.00000 43 -14.2051 2.00000 44 -14.2051 2.00000 45 -13.6191 2.00000 46 -13.6191 2.00000 47 -13.4315 2.00000 48 -13.4315 2.00000 49 -12.9026 2.00000 50 -12.9026 2.00000 51 -12.8202 2.00000 52 -12.8202 2.00000 53 -12.6183 2.00000 54 -12.6183 2.00000 55 -11.9084 2.00000 56 -11.9084 2.00000 57 -11.6343 2.00000 58 -11.6343 2.00000 59 -11.4782 2.00000 60 -11.4782 2.00000 61 -11.2836 2.00000 62 -11.2836 2.00000 63 -10.9025 2.00000 64 -10.9025 2.00000 65 -10.7683 2.00000 66 -10.7683 2.00000 67 -10.7421 2.00000 68 -10.7421 2.00000 69 -10.5705 2.00000 70 -10.5705 2.00000 71 -10.2837 2.00000 72 -10.2837 2.00000 73 -10.0859 2.00000 74 -10.0859 2.00000 75 -10.0206 2.00000 76 -10.0206 2.00000 77 -9.8324 2.00000 78 -9.8324 2.00000 79 -9.7195 2.00000 80 -9.7195 2.00000 81 -9.7022 2.00000 82 -9.7022 2.00000 83 -9.5729 2.00000 84 -9.5729 2.00000 85 -8.9914 2.00000 86 -8.9914 2.00000 87 -8.6989 2.00000 88 -8.6989 2.00000 89 -8.5095 2.00000 90 -8.5095 2.00000 91 -8.4436 2.00000 92 -8.4436 2.00000 93 -8.3249 2.00000 94 -8.3249 2.00000 95 -8.1443 2.00000 96 -8.1443 2.00000 97 -8.0783 2.00000 98 -8.0783 2.00000 99 -8.0125 2.00000 100 -8.0125 2.00000 101 -7.9410 2.00000 102 -7.9410 2.00000 103 -7.8405 2.00000 104 -7.8405 2.00000 105 -7.7498 2.00000 106 -7.7498 2.00000 107 -7.7257 2.00000 108 -7.7257 2.00000 109 -7.5573 2.00000 110 -7.5573 2.00000 111 -7.4752 2.00000 112 -7.4752 2.00000 113 -7.4354 2.00000 114 -7.4354 2.00000 115 -7.0796 2.00000 116 -7.0796 2.00000 117 -6.8709 2.00000 118 -6.8709 2.00000 119 -6.7021 2.00000 120 -6.7021 2.00000 121 -6.6712 2.00000 122 -6.6712 2.00000 123 -6.4336 2.00000 124 -6.4336 2.00000 125 -6.3045 2.00000 126 -6.3045 2.00000 127 -6.2026 2.00000 128 -6.2026 2.00000 129 -6.1472 2.00000 130 -6.1472 2.00000 131 -6.0091 2.00000 132 -6.0091 2.00000 133 -5.3154 2.00000 134 -5.3154 2.00000 135 -5.2413 2.00000 136 -5.2413 2.00000 137 -5.0060 2.00000 138 -5.0060 2.00000 139 -4.7890 2.00000 140 -4.7890 2.00000 141 -4.4759 2.00000 142 -4.4759 2.00000 143 -4.3223 2.00000 144 -4.3223 2.00000 145 -4.2508 2.00000 146 -4.2508 2.00000 147 -3.9256 2.00000 148 -3.9256 2.00000 149 -3.7619 2.00000 150 -3.7619 2.00000 151 -3.7081 2.00000 152 -3.7081 2.00000 153 -3.4848 2.00000 154 -3.4848 2.00000 155 -2.4130 2.00000 156 -2.4130 2.00000 157 -2.1951 2.00000 158 -2.1951 2.00000 159 -1.9302 2.00000 160 -1.9302 2.00000 161 -1.0952 0.00000 162 -1.0952 0.00000 163 0.4067 0.00000 164 0.4067 0.00000 165 1.2326 0.00000 166 1.2326 0.00000 167 1.5793 0.00000 168 1.5793 0.00000 169 1.8943 0.00000 170 1.8943 0.00000 171 2.1556 0.00000 172 2.1556 0.00000 173 2.4732 0.00000 174 2.4732 0.00000 175 2.6563 0.00000 176 2.6563 0.00000 177 2.9016 0.00000 178 2.9016 0.00000 179 3.0255 0.00000 180 3.0255 0.00000 181 3.1186 0.00000 182 3.1186 0.00000 183 3.2409 0.00000 184 3.2409 0.00000 185 3.4078 0.00000 186 3.4078 0.00000 187 3.5984 0.00000 188 3.5984 0.00000 189 3.7499 0.00000 190 3.7499 0.00000 191 3.9429 0.00000 192 3.9429 0.00000 193 4.2870 0.00000 194 4.2870 0.00000 195 4.4051 0.00000 196 4.4051 0.00000 197 4.5010 0.00000 198 4.5010 0.00000 199 4.6129 0.00000 200 4.6129 0.00000 201 4.7698 0.00000 202 4.7698 0.00000 203 4.9498 0.00000 204 4.9498 0.00000 205 5.0033 0.00000 206 5.0033 0.00000 207 5.1980 0.00000 208 5.1980 0.00000 209 5.2198 0.00000 210 5.2198 0.00000 211 5.4505 0.00000 212 5.4505 0.00000 213 5.5435 0.00000 214 5.5435 0.00000 215 5.6292 0.00000 216 5.6292 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.8382 0.00000 220 5.8382 0.00000 221 5.9200 0.00000 222 5.9200 0.00000 223 5.9669 0.00000 224 5.9669 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5104 2.00000 2 -28.5099 2.00000 3 -26.3515 2.00000 4 -26.3491 2.00000 5 -25.6592 2.00000 6 -25.6446 2.00000 7 -25.5573 2.00000 8 -25.5486 2.00000 9 -25.2126 2.00000 10 -25.1902 2.00000 11 -25.0944 2.00000 12 -25.0823 2.00000 13 -24.6738 2.00000 14 -24.6720 2.00000 15 -24.4242 2.00000 16 -24.4146 2.00000 17 -24.4127 2.00000 18 -24.4115 2.00000 19 -24.1938 2.00000 20 -24.1937 2.00000 21 -24.0742 2.00000 22 -24.0703 2.00000 23 -23.3053 2.00000 24 -23.2910 2.00000 25 -23.1318 2.00000 26 -23.1292 2.00000 27 -22.1573 2.00000 28 -22.1533 2.00000 29 -21.8632 2.00000 30 -21.8515 2.00000 31 -21.5613 2.00000 32 -21.5297 2.00000 33 -21.2738 2.00000 34 -21.2183 2.00000 35 -20.3477 2.00000 36 -20.3140 2.00000 37 -20.2723 2.00000 38 -20.2708 2.00000 39 -20.0787 2.00000 40 -20.0253 2.00000 41 -14.7655 2.00000 42 -14.7203 2.00000 43 -14.2140 2.00000 44 -14.1963 2.00000 45 -13.7335 2.00000 46 -13.7195 2.00000 47 -13.4091 2.00000 48 -13.3551 2.00000 49 -13.0833 2.00000 50 -13.0424 2.00000 51 -12.8060 2.00000 52 -12.7322 2.00000 53 -12.5480 2.00000 54 -12.5369 2.00000 55 -11.8546 2.00000 56 -11.7695 2.00000 57 -11.6758 2.00000 58 -11.6484 2.00000 59 -11.4385 2.00000 60 -11.3177 2.00000 61 -11.2951 2.00000 62 -11.1329 2.00000 63 -10.9691 2.00000 64 -10.8756 2.00000 65 -10.8052 2.00000 66 -10.7913 2.00000 67 -10.7346 2.00000 68 -10.6581 2.00000 69 -10.5963 2.00000 70 -10.4467 2.00000 71 -10.2320 2.00000 72 -10.2194 2.00000 73 -10.0780 2.00000 74 -10.0761 2.00000 75 -10.0271 2.00000 76 -9.9865 2.00000 77 -9.9731 2.00000 78 -9.9334 2.00000 79 -9.7363 2.00000 80 -9.6784 2.00000 81 -9.6774 2.00000 82 -9.6736 2.00000 83 -9.5492 2.00000 84 -9.5330 2.00000 85 -9.0713 2.00000 86 -9.0152 2.00000 87 -8.7490 2.00000 88 -8.7369 2.00000 89 -8.6154 2.00000 90 -8.5556 2.00000 91 -8.3933 2.00000 92 -8.3681 2.00000 93 -8.2879 2.00000 94 -8.2760 2.00000 95 -8.1622 2.00000 96 -8.1595 2.00000 97 -8.1022 2.00000 98 -8.0870 2.00000 99 -8.0384 2.00000 100 -8.0350 2.00000 101 -7.9788 2.00000 102 -7.9646 2.00000 103 -7.8789 2.00000 104 -7.8444 2.00000 105 -7.7696 2.00000 106 -7.7443 2.00000 107 -7.6592 2.00000 108 -7.6540 2.00000 109 -7.5745 2.00000 110 -7.5523 2.00000 111 -7.5446 2.00000 112 -7.4579 2.00000 113 -7.4402 2.00000 114 -7.3908 2.00000 115 -7.1670 2.00000 116 -7.0296 2.00000 117 -6.9707 2.00000 118 -6.7572 2.00000 119 -6.7281 2.00000 120 -6.7146 2.00000 121 -6.6620 2.00000 122 -6.6424 2.00000 123 -6.4579 2.00000 124 -6.3783 2.00000 125 -6.3496 2.00000 126 -6.2737 2.00000 127 -6.2577 2.00000 128 -6.2167 2.00000 129 -6.1762 2.00000 130 -6.1617 2.00000 131 -6.0768 2.00000 132 -6.0645 2.00000 133 -5.4025 2.00000 134 -5.3194 2.00000 135 -5.2828 2.00000 136 -5.1829 2.00000 137 -5.0067 2.00000 138 -4.9352 2.00000 139 -4.8289 2.00000 140 -4.8250 2.00000 141 -4.5257 2.00000 142 -4.4159 2.00000 143 -4.3807 2.00000 144 -4.3223 2.00000 145 -4.2446 2.00000 146 -4.2260 2.00000 147 -3.9377 2.00000 148 -3.9216 2.00000 149 -3.8172 2.00000 150 -3.7314 2.00000 151 -3.7009 2.00000 152 -3.6982 2.00000 153 -3.4973 2.00000 154 -3.4451 2.00000 155 -2.4327 2.00000 156 -2.3943 2.00000 157 -2.2255 2.00000 158 -2.1524 2.00000 159 -1.9386 2.00000 160 -1.9213 2.00000 161 -0.9046 0.00000 162 -0.7517 0.00000 163 0.2075 0.00000 164 0.3147 0.00000 165 0.9177 0.00000 166 1.0846 0.00000 167 1.5515 0.00000 168 1.6883 0.00000 169 2.0602 0.00000 170 2.1012 0.00000 171 2.1139 0.00000 172 2.3019 0.00000 173 2.4849 0.00000 174 2.5553 0.00000 175 2.6540 0.00000 176 2.6812 0.00000 177 2.8465 0.00000 178 2.9241 0.00000 179 2.9992 0.00000 180 3.1207 0.00000 181 3.1531 0.00000 182 3.1698 0.00000 183 3.2535 0.00000 184 3.2665 0.00000 185 3.3475 0.00000 186 3.4367 0.00000 187 3.6044 0.00000 188 3.6301 0.00000 189 3.7113 0.00000 190 3.7275 0.00000 191 3.8901 0.00000 192 3.9194 0.00000 193 4.1707 0.00000 194 4.1774 0.00000 195 4.3349 0.00000 196 4.4026 0.00000 197 4.4857 0.00000 198 4.4981 0.00000 199 4.6614 0.00000 200 4.6996 0.00000 201 4.8021 0.00000 202 4.8409 0.00000 203 4.8589 0.00000 204 4.9772 0.00000 205 5.0100 0.00000 206 5.0222 0.00000 207 5.0616 0.00000 208 5.2002 0.00000 209 5.2624 0.00000 210 5.3551 0.00000 211 5.4151 0.00000 212 5.5030 0.00000 213 5.5901 0.00000 214 5.6068 0.00000 215 5.6571 0.00000 216 5.6647 0.00000 217 5.6940 0.00000 218 5.7401 0.00000 219 5.7817 0.00000 220 5.8433 0.00000 221 5.8880 0.00000 222 5.8901 0.00000 223 5.9436 0.00000 224 6.0162 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.005 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289170 Edisp (eV): -5.31288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78703.95042 79096.19562-85615.07823 -395.98321 385.68350 323.14024 Hartree 83480.52341 83817.21432-77854.41104 -202.36730 188.42670 187.84563 E(xc) -1470.71564 -1470.11975 -1473.81578 -0.93247 1.03354 0.87687 Local ************************159103.80306 561.78918 -534.94170 -484.06572 n-local -842.95691 -835.63249 -856.95488 -3.00408 0.77569 1.05114 augment 207.11697 208.86041 220.00699 2.34471 -2.55229 -1.64513 Kinetic 6067.95660 6079.86386 6266.32551 38.73470 -38.30360 -28.18436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70958 -6.44370 -5.82964 0.07734 -0.12839 -0.00952 ------------------------------------------------------------------------------------- Total 3.24663 1.08926 -3.21536 0.65887 -0.00657 -0.99086 in kB 2.80250 0.94025 -2.77551 0.56874 -0.00567 -0.85531 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.324E+01 0.153E+01 0.145E+03 -.267E+01 -.101E+01 -.146E+03 -.552E+00 -.537E+00 0.150E+01 -.611E-05 0.205E-03 0.435E-04 0.324E+01 0.153E+01 0.145E+03 -.267E+01 -.101E+01 -.146E+03 -.552E+00 -.537E+00 0.150E+01 -.611E-05 0.205E-03 0.435E-04 -.796E-01 0.662E+00 -.280E+03 -.159E+00 -.128E+01 0.279E+03 0.246E+00 0.636E+00 0.111E+01 0.190E-03 -.132E-04 -.196E-03 -.796E-01 0.662E+00 -.280E+03 -.159E+00 -.128E+01 0.279E+03 0.246E+00 0.636E+00 0.111E+01 0.190E-03 -.132E-04 -.196E-03 -.105E+02 -.696E+01 -.289E+03 0.910E+01 0.849E+01 0.283E+03 0.140E+01 -.152E+01 0.595E+01 -.256E-02 -.609E-03 -.117E-02 0.550E+01 0.343E+01 0.992E+03 -.669E+01 -.621E+01 -.998E+03 0.120E+01 0.279E+01 0.612E+01 0.359E-02 0.245E-02 -.183E-02 -.105E+02 -.696E+01 -.289E+03 0.910E+01 0.849E+01 0.283E+03 0.140E+01 -.152E+01 0.595E+01 -.256E-02 -.609E-03 -.117E-02 0.550E+01 0.343E+01 0.992E+03 -.669E+01 -.621E+01 -.998E+03 0.120E+01 0.279E+01 0.612E+01 0.359E-02 0.245E-02 -.183E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.995E+01 -.231E-05 -.431E-02 -.134E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.187E+02 0.221E-01 -.627E-03 -.740E-04 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.995E+01 -.231E-05 -.431E-02 -.134E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.187E+02 0.221E-01 -.627E-03 -.740E-04 -.151E+02 -.895E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.177E+01 -.109E+02 -.304E+02 -.709E-02 -.576E-02 0.360E-03 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.330E+02 0.727E-02 -.218E-02 -.899E-02 -.151E+02 -.895E+02 -.858E+03 0.169E+02 0.100E+03 0.889E+03 -.177E+01 -.109E+02 -.304E+02 -.709E-02 -.576E-02 0.360E-03 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.330E+02 0.727E-02 -.218E-02 -.899E-02 0.682E+01 -.202E+03 0.347E+02 -.915E+01 0.243E+03 -.655E+02 0.236E+01 -.409E+02 0.308E+02 -.791E-02 -.290E-03 -.232E-03 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 0.776E-02 0.653E-02 -.356E-02 0.682E+01 -.202E+03 0.347E+02 -.915E+01 0.243E+03 -.655E+02 0.236E+01 -.409E+02 0.308E+02 -.791E-02 -.290E-03 -.232E-03 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 0.776E-02 0.653E-02 -.356E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.804E+01 -.841E-03 0.464E-02 -.522E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.716E+01 -.155E-02 -.412E-02 -.264E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.804E+01 -.841E-03 0.464E-02 -.522E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.716E+01 -.155E-02 -.412E-02 -.264E-02 -.482E+01 -.160E+02 0.195E+03 -.107E+02 0.983E+01 -.229E+03 0.155E+02 0.620E+01 0.346E+02 0.823E-02 0.446E-02 -.987E-04 0.158E+02 0.301E+02 0.595E+03 -.668E+01 -.414E+02 -.568E+03 -.911E+01 0.113E+02 -.265E+02 0.448E-02 0.235E-02 0.457E-02 -.482E+01 -.160E+02 0.195E+03 -.107E+02 0.983E+01 -.229E+03 0.155E+02 0.620E+01 0.346E+02 0.823E-02 0.446E-02 -.987E-04 0.158E+02 0.301E+02 0.595E+03 -.668E+01 -.414E+02 -.568E+03 -.911E+01 0.113E+02 -.265E+02 0.448E-02 0.235E-02 0.457E-02 -.375E+02 0.405E+02 0.941E+02 0.733E+02 -.500E+02 -.748E+02 -.358E+02 0.952E+01 -.192E+02 -.402E-03 -.123E-01 0.547E-02 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.706E+01 -.119E+02 0.693E-02 0.562E-02 -.294E-02 -.375E+02 0.405E+02 0.941E+02 0.733E+02 -.500E+02 -.748E+02 -.358E+02 0.952E+01 -.192E+02 -.402E-03 -.123E-01 0.547E-02 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.706E+01 -.119E+02 0.693E-02 0.562E-02 -.294E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.382E+02 -.139E+03 0.205E+02 -.897E+01 -.312E+02 0.614E-02 -.417E-02 0.791E-03 -.581E+02 -.895E+01 0.521E+03 0.446E+02 -.425E+01 -.495E+03 0.135E+02 0.132E+02 -.266E+02 0.759E-02 -.413E-02 0.186E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.382E+02 -.139E+03 0.205E+02 -.897E+01 -.312E+02 0.614E-02 -.417E-02 0.791E-03 -.581E+02 -.895E+01 0.521E+03 0.446E+02 -.425E+01 -.495E+03 0.135E+02 0.132E+02 -.266E+02 0.759E-02 -.413E-02 0.186E-02 0.331E+01 -.741E+01 -.755E+03 -.212E+02 0.879E+01 0.783E+03 0.179E+02 -.136E+01 -.280E+02 -.935E-02 -.145E-02 -.497E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.886E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.143E-01 -.248E-02 -.587E-02 0.331E+01 -.741E+01 -.755E+03 -.212E+02 0.879E+01 0.783E+03 0.179E+02 -.136E+01 -.280E+02 -.935E-02 -.145E-02 -.497E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.886E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 -.143E-01 -.248E-02 -.587E-02 0.276E+01 0.787E+00 -.787E+03 0.138E+02 0.179E+01 0.814E+03 -.166E+02 -.256E+01 -.268E+02 -.471E-02 -.194E-02 -.286E-02 -.334E+02 0.103E+02 -.108E+04 0.555E+02 0.679E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 -.177E-02 0.239E-02 0.877E-03 0.276E+01 0.787E+00 -.787E+03 0.138E+02 0.179E+01 0.814E+03 -.166E+02 -.256E+01 -.268E+02 -.471E-02 -.194E-02 -.286E-02 -.334E+02 0.103E+02 -.108E+04 0.555E+02 0.679E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 -.177E-02 0.239E-02 0.877E-03 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.524E+01 0.334E+02 -.201E-02 0.101E-02 -.237E-02 0.650E+01 -.926E+01 -.394E+03 -.522E+01 0.249E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 -.205E-02 0.798E-02 -.551E-02 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.524E+01 0.334E+02 -.201E-02 0.101E-02 -.237E-02 0.650E+01 -.926E+01 -.394E+03 -.522E+01 0.249E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 -.205E-02 0.798E-02 -.551E-02 0.928E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.640E+01 -.507E+01 0.457E-03 0.172E-03 0.137E-03 0.136E+01 0.121E+02 0.173E+03 0.376E+00 -.150E+02 -.178E+03 -.174E+01 0.289E+01 0.452E+01 0.449E-03 0.310E-03 0.249E-03 0.928E+01 -.534E+02 -.244E+02 -.109E+02 0.598E+02 0.295E+02 0.168E+01 -.640E+01 -.507E+01 0.457E-03 0.172E-03 0.137E-03 0.136E+01 0.121E+02 0.173E+03 0.376E+00 -.150E+02 -.178E+03 -.174E+01 0.289E+01 0.452E+01 0.449E-03 0.310E-03 0.249E-03 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.706E+01 -.620E+01 0.444E+01 -.322E+01 0.300E-03 0.259E-03 0.227E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.220E+01 0.154E-03 0.383E-03 -.152E-03 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.706E+01 -.620E+01 0.444E+01 -.322E+01 0.300E-03 0.259E-03 0.227E-03 0.410E+02 -.235E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.541E+01 -.505E+01 0.220E+01 0.154E-03 0.383E-03 -.152E-03 0.565E+02 0.510E+02 0.556E+02 -.626E+02 -.561E+02 -.583E+02 0.608E+01 0.502E+01 0.272E+01 0.399E-03 -.521E-03 0.532E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.271E+00 -.358E-03 -.208E-03 -.225E-03 0.565E+02 0.510E+02 0.556E+02 -.626E+02 -.561E+02 -.583E+02 0.608E+01 0.502E+01 0.272E+01 0.399E-03 -.521E-03 0.532E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.271E+00 -.358E-03 -.208E-03 -.225E-03 0.250E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.235E+02 0.290E+01 -.732E+01 0.653E+00 -.208E-03 -.613E-04 0.349E-03 -.876E+01 0.222E+02 0.190E+03 0.935E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 0.417E-03 -.130E-03 -.552E-03 0.250E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.235E+02 0.290E+01 -.732E+01 0.653E+00 -.208E-03 -.613E-04 0.349E-03 -.876E+01 0.222E+02 0.190E+03 0.935E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 0.417E-03 -.130E-03 -.552E-03 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.777E+02 -.720E+01 -.149E+01 0.314E+01 0.167E-03 -.207E-03 0.306E-03 0.139E+01 -.257E+01 0.162E+03 -.480E+01 0.311E+01 -.167E+03 0.343E+01 -.545E+00 0.471E+01 -.957E-04 -.202E-03 -.512E-03 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.777E+02 -.720E+01 -.149E+01 0.314E+01 0.167E-03 -.207E-03 0.306E-03 0.139E+01 -.257E+01 0.162E+03 -.480E+01 0.311E+01 -.167E+03 0.343E+01 -.545E+00 0.471E+01 -.957E-04 -.202E-03 -.512E-03 0.298E+02 0.262E+02 0.821E+02 -.319E+02 -.300E+02 -.859E+02 0.216E+01 0.380E+01 0.382E+01 0.381E-03 -.136E-03 -.198E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.117E-03 -.603E-03 0.338E-03 0.298E+02 0.262E+02 0.821E+02 -.319E+02 -.300E+02 -.859E+02 0.216E+01 0.380E+01 0.382E+01 0.381E-03 -.136E-03 -.198E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.117E-03 -.603E-03 0.338E-03 0.289E+01 -.210E+02 -.401E+02 -.406E+01 0.253E+02 0.344E+02 0.118E+01 -.427E+01 0.568E+01 -.455E-03 -.262E-03 -.201E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 -.760E-03 0.257E-03 -.148E-03 0.289E+01 -.210E+02 -.401E+02 -.406E+01 0.253E+02 0.344E+02 0.118E+01 -.427E+01 0.568E+01 -.455E-03 -.262E-03 -.201E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 -.760E-03 0.257E-03 -.148E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.623E+01 0.394E+01 0.137E+01 -.323E-03 -.359E-03 -.438E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 -.902E-04 0.150E-03 -.829E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.623E+01 0.394E+01 0.137E+01 -.323E-03 -.359E-03 -.438E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 -.902E-04 0.150E-03 -.829E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 0.282E-03 0.235E-03 -.319E-04 0.523E+02 -.181E+02 -.147E+03 -.588E+02 0.205E+02 0.144E+03 0.651E+01 -.240E+01 0.313E+01 0.549E-05 0.616E-04 0.161E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.157E+01 0.282E-03 0.235E-03 -.319E-04 0.523E+02 -.181E+02 -.147E+03 -.588E+02 0.205E+02 0.144E+03 0.651E+01 -.240E+01 0.313E+01 0.549E-05 0.616E-04 0.161E-03 -.317E+01 -.138E+02 -.489E+02 0.427E+01 0.177E+02 0.437E+02 -.112E+01 -.380E+01 0.520E+01 -.254E-03 -.198E-03 -.253E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.730E+02 0.150E+03 -.544E-01 0.745E+01 0.217E+01 -.237E-03 0.136E-03 0.551E-04 -.317E+01 -.138E+02 -.489E+02 0.427E+01 0.177E+02 0.437E+02 -.112E+01 -.380E+01 0.520E+01 -.254E-03 -.198E-03 -.253E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.730E+02 0.150E+03 -.544E-01 0.745E+01 0.217E+01 -.237E-03 0.136E-03 0.551E-04 0.605E+02 -.538E+02 -.211E+03 -.666E+02 0.591E+02 0.213E+03 0.613E+01 -.536E+01 -.224E+01 0.546E-04 0.142E-03 -.374E-03 0.387E+02 0.113E+02 -.420E+01 -.453E+02 -.130E+02 0.152E+00 0.665E+01 0.165E+01 0.400E+01 0.723E-04 0.481E-03 -.209E-03 0.605E+02 -.538E+02 -.211E+03 -.666E+02 0.591E+02 0.213E+03 0.613E+01 -.536E+01 -.224E+01 0.546E-04 0.142E-03 -.374E-03 0.387E+02 0.113E+02 -.420E+01 -.453E+02 -.130E+02 0.152E+00 0.665E+01 0.165E+01 0.400E+01 0.723E-04 0.481E-03 -.209E-03 -.120E+02 0.533E+02 -.245E+03 0.132E+02 -.591E+02 0.252E+03 -.121E+01 0.577E+01 -.607E+01 -.428E-03 0.120E-03 -.109E-03 -.331E+02 0.223E+02 -.638E+01 0.395E+02 -.250E+02 0.249E+01 -.634E+01 0.270E+01 0.385E+01 0.208E-04 0.480E-03 -.300E-03 -.120E+02 0.533E+02 -.245E+03 0.132E+02 -.591E+02 0.252E+03 -.121E+01 0.577E+01 -.607E+01 -.428E-03 0.120E-03 -.109E-03 -.331E+02 0.223E+02 -.638E+01 0.395E+02 -.250E+02 0.249E+01 -.634E+01 0.270E+01 0.385E+01 0.208E-04 0.480E-03 -.300E-03 ----------------------------------------------------------------------------------------------- -.317E+01 0.382E+02 0.150E+03 0.131E-11 -.846E-12 0.801E-12 0.313E+01 -.382E+02 -.150E+03 0.391E-01 -.129E-01 -.761E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22974 -0.12052 15.13464 0.019815 0.004107 -0.000663 3.37549 4.82978 15.13464 0.019815 0.004107 -0.000663 6.95310 9.13443 21.22760 0.005781 0.011632 0.003580 3.34786 4.18414 21.22760 0.005781 0.011632 0.003580 3.25598 8.19426 19.00998 -0.009293 0.001268 -0.004850 3.80970 1.50944 12.62270 0.022688 0.018072 -0.003614 6.86122 3.24396 19.00998 -0.009293 0.001268 -0.004850 0.20446 6.45974 12.62270 0.022688 0.018072 -0.003614 0.89462 2.45342 18.78824 -0.015428 0.030941 0.006681 6.31493 7.39427 12.30399 -0.012213 -0.010232 -0.004907 4.49986 7.40372 18.78824 -0.015428 0.030941 0.006681 2.70970 2.44398 12.30399 -0.012213 -0.010232 -0.004907 3.33850 8.74547 20.48045 0.019134 0.003847 -0.008549 3.89591 0.35049 11.76817 -0.004622 0.031445 0.040422 6.94373 3.79518 20.48045 0.019134 0.003847 -0.008549 0.29067 5.30078 11.76817 -0.004622 0.031445 0.040422 3.12095 9.33793 18.13714 0.016857 0.004478 0.003929 3.56761 0.99342 14.09602 0.001419 -0.021442 -0.021067 6.72619 4.38763 18.13714 0.016857 0.004478 0.003929 -0.03762 5.94372 14.09602 0.001419 -0.021442 -0.021067 2.09262 7.27772 18.95783 -0.020123 -0.026245 0.005186 5.10884 2.28041 12.69728 0.019116 -0.010479 -0.001764 5.69785 2.32742 18.95783 -0.020123 -0.026245 0.005186 1.50360 7.23071 12.69728 0.019116 -0.010479 -0.001764 1.12100 0.60212 16.57580 -0.003149 0.010373 -0.002409 5.42346 8.79541 14.20586 0.009058 -0.014902 0.003417 4.72623 5.55241 16.57580 -0.003149 0.010373 -0.002409 1.81822 3.84511 14.20586 0.009058 -0.014902 0.003417 1.84855 5.18187 16.63010 -0.009676 -0.022689 -0.002522 4.89369 4.59509 13.89027 -0.000645 -0.003979 -0.000683 5.45379 0.23157 16.63010 -0.009676 -0.022689 -0.002522 1.28846 9.54539 13.89027 -0.000645 -0.003979 -0.000683 0.52061 7.71177 15.87814 0.007150 -0.009905 -0.009150 6.71032 1.88947 14.62953 -0.001386 -0.003989 0.024966 4.12585 2.76147 15.87814 0.007150 -0.009905 -0.009150 3.10508 6.83976 14.62953 -0.001386 -0.003989 0.024966 1.27349 0.58170 20.65042 0.015088 0.007815 0.018626 1.26375 7.88852 22.00094 0.002729 0.003575 0.000020 4.87873 5.53199 20.65042 0.015088 0.007815 0.018626 4.86898 2.93823 22.00094 0.002729 0.003575 0.000020 1.77928 5.50630 20.77884 -0.018570 0.002580 -0.007141 1.84684 2.91184 21.97802 -0.012740 0.008080 -0.004629 5.38451 0.55601 20.77884 -0.018570 0.002580 -0.007141 5.45208 7.86214 21.97802 -0.012740 0.008080 -0.004629 3.44410 5.11272 23.15986 -0.005574 0.000058 -0.003030 3.31572 3.37662 19.40046 -0.009606 -0.000922 0.007920 7.04934 0.16242 23.15986 -0.005574 0.000058 -0.003030 6.92096 8.32692 19.40046 -0.009606 -0.000922 0.007920 0.93756 1.33983 17.18423 0.001334 -0.003605 -0.003652 5.75105 8.26117 13.36981 0.001566 0.000726 0.000584 4.54280 6.29012 17.18423 0.001334 -0.003605 -0.003652 2.14581 3.31087 13.36981 0.001566 0.000726 0.000584 1.85038 0.09038 16.97525 0.001074 0.001269 0.002188 4.73431 9.44746 13.91382 0.000500 0.003709 -0.006750 5.45561 5.04068 16.97525 0.001074 0.001269 0.002188 1.12907 4.49717 13.91382 0.000500 0.003709 -0.006750 1.12592 4.60989 16.30907 0.014488 0.003535 0.005549 5.74517 5.12280 13.92043 -0.000331 0.005662 0.002017 4.73115 9.56019 16.30907 0.014488 0.003535 0.005549 2.13994 0.17251 13.92043 -0.000331 0.005662 0.002017 1.47010 6.09090 16.53757 -0.000790 0.001253 0.001913 4.98749 3.83599 13.24246 -0.001160 -0.000768 -0.001619 5.07534 1.14061 16.53757 -0.000790 0.001253 0.001913 1.38226 8.78629 13.24246 -0.001160 -0.000768 -0.001619 1.40855 7.89064 15.48768 -0.007277 -0.001290 0.005164 6.10342 1.99771 13.79284 -0.004442 -0.005719 -0.015271 5.01378 2.94034 15.48768 -0.007277 -0.001290 0.005164 2.49819 6.94800 13.79284 -0.004442 -0.005719 -0.015271 0.16279 7.02905 15.17359 0.014524 0.011632 0.008291 0.32858 2.37481 14.42012 0.012483 -0.000169 0.000784 3.76803 2.07876 15.17359 0.014524 0.011632 0.008291 3.93381 7.32511 14.42012 0.012483 -0.000169 0.000784 1.11752 1.17496 19.85285 -0.004433 0.001094 -0.005626 1.23253 6.95090 21.67051 -0.003340 -0.004163 -0.001250 4.72276 6.12526 19.85285 -0.004433 0.001094 -0.005626 4.83777 2.00060 21.67051 -0.003340 -0.004163 -0.001250 2.09915 0.05866 20.45617 -0.010322 -0.003593 -0.006441 2.10599 8.20571 21.56734 -0.019494 -0.007020 0.001351 5.70438 5.00895 20.45617 -0.010322 -0.003593 -0.006441 5.71122 3.25542 21.56734 -0.019494 -0.007020 0.001351 0.96889 4.96426 20.55592 -0.002026 0.002446 -0.003331 0.99889 3.21764 21.55824 0.012004 -0.011417 0.005258 4.57412 0.01396 20.55592 -0.002026 0.002446 -0.003331 4.60412 8.16794 21.55824 0.012004 -0.011417 0.005258 1.94659 6.10456 19.96744 -0.000606 0.000179 -0.005941 1.84972 1.96408 21.68732 -0.005467 -0.010055 0.007633 5.55183 1.15426 19.96744 -0.000606 0.000179 -0.005941 5.45496 6.91437 21.68732 -0.005467 -0.010055 0.007633 2.73093 5.71236 23.43855 0.003109 0.006303 -0.014095 2.49346 3.16237 18.90011 -0.003472 -0.001477 -0.013333 6.33617 0.76206 23.43855 0.003109 0.006303 -0.014095 6.09869 8.11266 18.90011 -0.003472 -0.001477 -0.013333 -0.04607 -0.49036 23.87153 -0.010814 -0.000932 0.006452 0.49879 7.98309 18.91535 -0.002917 -0.001088 -0.009641 3.55916 4.45994 23.87153 -0.010814 -0.000932 0.006452 4.10403 3.03279 18.91535 -0.002917 -0.001088 -0.009641 ----------------------------------------------------------------------------------- total drift: 0.001836 0.002690 -0.002928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7769257257 eV energy without entropy= -504.7769257238 energy(sigma->0) = -504.77692572 d Force = 0.2940999E-04[-0.541E-06, 0.594E-04] d Energy = 0.3334986E-04-0.394E-05 d Force = 0.2059599E+01[ 0.206E+01, 0.206E+01] d Ewald = 0.2059599E+01-0.240E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2576346E-03 (-0.2730374E-02) number of electron 320.0000009 magnetization augmentation part 24.2944014 magnetization free energy = -0.499464304763E+03 energy without entropy= -0.499464304762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5556109E-04 (-0.6749102E-04) number of electron 320.0000009 magnetization augmentation part 24.2939405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 1.0081 free energy = -0.499464360324E+03 energy without entropy= -0.499464360322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5333321E-05 (-0.2318828E-05) number of electron 320.0000009 magnetization augmentation part 24.2939405 magnetization free energy = -0.499464354991E+03 energy without entropy= -0.499464354989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6352 2 -41.6352 3 -44.5984 4 -44.5984 5-100.0753 6 -96.0220 7-100.0753 8 -96.0220 9 -79.8483 10 -75.6827 11 -79.8483 12 -75.6827 13 -80.1758 14 -75.2947 15 -80.1758 16 -75.2947 17 -79.4051 18 -76.1709 19 -79.4051 20 -76.1709 21 -79.7549 22 -75.9213 23 -79.7549 24 -75.9213 25 -78.5496 26 -77.0841 27 -78.5496 28 -77.0841 29 -78.4002 30 -76.6484 31 -78.4002 32 -76.6484 33 -77.5421 34 -77.2835 35 -77.5421 36 -77.2835 37 -80.7424 38 -80.7410 39 -80.7424 40 -80.7410 41 -80.7036 42 -80.5513 43 -80.7036 44 -80.5513 45 -81.6524 46 -79.8893 47 -81.6524 48 -79.8893 49 -42.4846 50 -39.3785 51 -42.4846 52 -39.3785 53 -42.3313 54 -40.5053 55 -42.3313 56 -40.5053 57 -42.2885 58 -39.8299 59 -42.2885 60 -39.8299 61 -41.8369 62 -39.7581 63 -41.8369 64 -39.7581 65 -41.3694 66 -39.7167 67 -41.3694 68 -39.7167 69 -40.0091 70 -41.0068 71 -40.0091 72 -41.0068 73 -43.7495 74 -44.1832 75 -43.7495 76 -44.1832 77 -44.1048 78 -44.1266 79 -44.1048 80 -44.1266 81 -44.0326 82 -44.0819 83 -44.0326 84 -44.0819 85 -43.4474 86 -44.0275 87 -43.4474 88 -44.0275 89 -45.5139 90 -43.2811 91 -45.5139 92 -43.2811 93 -45.4740 94 -43.2349 95 -45.4740 96 -43.2349 E-fermi : -1.7121 XC(G=0): -4.2366 alpha+bet : -3.1374 Fermi energy: -1.7121245434 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5214 2.00000 2 -28.5035 2.00000 3 -26.3556 2.00000 4 -26.3465 2.00000 5 -25.7184 2.00000 6 -25.6234 2.00000 7 -25.5157 2.00000 8 -25.4354 2.00000 9 -25.4130 2.00000 10 -25.1845 2.00000 11 -25.0580 2.00000 12 -25.0121 2.00000 13 -24.6142 2.00000 14 -24.6067 2.00000 15 -24.4284 2.00000 16 -24.4062 2.00000 17 -24.3837 2.00000 18 -24.3637 2.00000 19 -24.3169 2.00000 20 -24.3056 2.00000 21 -24.1404 2.00000 22 -24.0360 2.00000 23 -23.3104 2.00000 24 -23.2866 2.00000 25 -23.1318 2.00000 26 -23.1301 2.00000 27 -22.1622 2.00000 28 -22.1616 2.00000 29 -21.8260 2.00000 30 -21.8179 2.00000 31 -21.6163 2.00000 32 -21.5328 2.00000 33 -21.3045 2.00000 34 -21.1930 2.00000 35 -20.3669 2.00000 36 -20.3071 2.00000 37 -20.2747 2.00000 38 -20.2452 2.00000 39 -20.0985 2.00000 40 -20.0201 2.00000 41 -14.8388 2.00000 42 -14.4439 2.00000 43 -14.2164 2.00000 44 -14.1933 2.00000 45 -13.8564 2.00000 46 -13.7298 2.00000 47 -13.4627 2.00000 48 -13.1317 2.00000 49 -12.9570 2.00000 50 -12.8444 2.00000 51 -12.8346 2.00000 52 -12.8029 2.00000 53 -12.5942 2.00000 54 -12.5638 2.00000 55 -12.0646 2.00000 56 -11.8507 2.00000 57 -11.7636 2.00000 58 -11.6250 2.00000 59 -11.5694 2.00000 60 -11.3325 2.00000 61 -11.3024 2.00000 62 -11.2184 2.00000 63 -11.0184 2.00000 64 -10.8306 2.00000 65 -10.8133 2.00000 66 -10.7266 2.00000 67 -10.6853 2.00000 68 -10.6839 2.00000 69 -10.5855 2.00000 70 -10.4632 2.00000 71 -10.4055 2.00000 72 -10.2240 2.00000 73 -10.1671 2.00000 74 -10.0528 2.00000 75 -10.0358 2.00000 76 -10.0129 2.00000 77 -9.9722 2.00000 78 -9.7797 2.00000 79 -9.7454 2.00000 80 -9.7422 2.00000 81 -9.7334 2.00000 82 -9.6136 2.00000 83 -9.5989 2.00000 84 -9.4817 2.00000 85 -9.1733 2.00000 86 -8.8759 2.00000 87 -8.7156 2.00000 88 -8.6904 2.00000 89 -8.5008 2.00000 90 -8.4870 2.00000 91 -8.4811 2.00000 92 -8.3514 2.00000 93 -8.3478 2.00000 94 -8.3182 2.00000 95 -8.2031 2.00000 96 -8.1483 2.00000 97 -8.0855 2.00000 98 -8.0722 2.00000 99 -7.9663 2.00000 100 -7.9644 2.00000 101 -7.9009 2.00000 102 -7.8973 2.00000 103 -7.8836 2.00000 104 -7.8330 2.00000 105 -7.8116 2.00000 106 -7.7994 2.00000 107 -7.7405 2.00000 108 -7.7361 2.00000 109 -7.7185 2.00000 110 -7.5177 2.00000 111 -7.5008 2.00000 112 -7.4652 2.00000 113 -7.4442 2.00000 114 -7.3086 2.00000 115 -7.1291 2.00000 116 -6.9330 2.00000 117 -6.8008 2.00000 118 -6.7776 2.00000 119 -6.7576 2.00000 120 -6.7050 2.00000 121 -6.7047 2.00000 122 -6.6718 2.00000 123 -6.4795 2.00000 124 -6.4781 2.00000 125 -6.3349 2.00000 126 -6.3201 2.00000 127 -6.2295 2.00000 128 -6.2238 2.00000 129 -6.1749 2.00000 130 -6.0433 2.00000 131 -6.0324 2.00000 132 -5.9727 2.00000 133 -5.3775 2.00000 134 -5.3054 2.00000 135 -5.3012 2.00000 136 -5.1958 2.00000 137 -5.0233 2.00000 138 -4.9607 2.00000 139 -4.8363 2.00000 140 -4.7543 2.00000 141 -4.4964 2.00000 142 -4.4771 2.00000 143 -4.4194 2.00000 144 -4.2769 2.00000 145 -4.2606 2.00000 146 -4.1442 2.00000 147 -3.9233 2.00000 148 -3.8977 2.00000 149 -3.7980 2.00000 150 -3.7894 2.00000 151 -3.6890 2.00000 152 -3.6705 2.00000 153 -3.5620 2.00000 154 -3.4225 2.00000 155 -2.4531 2.00000 156 -2.3904 2.00000 157 -2.2464 2.00000 158 -2.1427 2.00000 159 -1.9369 2.00000 160 -1.9115 2.00000 161 -1.5161 0.00000 162 -0.3075 0.00000 163 -0.0070 0.00000 164 0.3541 0.00000 165 1.0395 0.00000 166 1.2554 0.00000 167 1.4919 0.00000 168 1.8510 0.00000 169 1.9604 0.00000 170 1.9751 0.00000 171 1.9963 0.00000 172 2.2291 0.00000 173 2.4562 0.00000 174 2.5209 0.00000 175 2.6948 0.00000 176 2.7627 0.00000 177 2.8585 0.00000 178 2.9599 0.00000 179 2.9937 0.00000 180 3.0142 0.00000 181 3.0190 0.00000 182 3.1741 0.00000 183 3.1844 0.00000 184 3.2820 0.00000 185 3.3614 0.00000 186 3.4908 0.00000 187 3.5636 0.00000 188 3.7463 0.00000 189 3.7764 0.00000 190 3.7806 0.00000 191 3.8148 0.00000 192 3.9502 0.00000 193 4.1276 0.00000 194 4.1296 0.00000 195 4.1580 0.00000 196 4.2184 0.00000 197 4.2962 0.00000 198 4.4604 0.00000 199 4.5213 0.00000 200 4.6310 0.00000 201 4.7169 0.00000 202 4.9513 0.00000 203 4.9735 0.00000 204 5.0403 0.00000 205 5.1782 0.00000 206 5.2387 0.00000 207 5.2908 0.00000 208 5.2981 0.00000 209 5.3279 0.00000 210 5.3544 0.00000 211 5.4804 0.00000 212 5.5022 0.00000 213 5.5683 0.00000 214 5.5924 0.00000 215 5.6477 0.00000 216 5.6596 0.00000 217 5.7335 0.00000 218 5.7868 0.00000 219 5.8293 0.00000 220 5.8799 0.00000 221 5.9010 0.00000 222 5.9650 0.00000 223 5.9707 0.00000 224 6.0592 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5148 2.00000 2 -28.5058 2.00000 3 -26.3530 2.00000 4 -26.3484 2.00000 5 -25.6997 2.00000 6 -25.6541 2.00000 7 -25.4926 2.00000 8 -25.4541 2.00000 9 -25.3670 2.00000 10 -25.2532 2.00000 11 -25.0512 2.00000 12 -25.0292 2.00000 13 -24.6699 2.00000 14 -24.6574 2.00000 15 -24.4281 2.00000 16 -24.4218 2.00000 17 -24.4140 2.00000 18 -24.4108 2.00000 19 -24.2077 2.00000 20 -24.1751 2.00000 21 -24.1178 2.00000 22 -24.0395 2.00000 23 -23.3055 2.00000 24 -23.2934 2.00000 25 -23.1316 2.00000 26 -23.1307 2.00000 27 -22.1590 2.00000 28 -22.1584 2.00000 29 -21.8540 2.00000 30 -21.8529 2.00000 31 -21.5718 2.00000 32 -21.5296 2.00000 33 -21.2682 2.00000 34 -21.2157 2.00000 35 -20.3479 2.00000 36 -20.3129 2.00000 37 -20.2807 2.00000 38 -20.2707 2.00000 39 -20.0724 2.00000 40 -20.0335 2.00000 41 -14.8131 2.00000 42 -14.6373 2.00000 43 -14.2110 2.00000 44 -14.1990 2.00000 45 -13.8624 2.00000 46 -13.7829 2.00000 47 -13.3192 2.00000 48 -13.2669 2.00000 49 -13.0844 2.00000 50 -13.0193 2.00000 51 -12.7750 2.00000 52 -12.7464 2.00000 53 -12.5676 2.00000 54 -12.5016 2.00000 55 -11.9754 2.00000 56 -11.9210 2.00000 57 -11.5919 2.00000 58 -11.5162 2.00000 59 -11.4795 2.00000 60 -11.2811 2.00000 61 -11.2510 2.00000 62 -11.2215 2.00000 63 -10.9711 2.00000 64 -10.8535 2.00000 65 -10.8151 2.00000 66 -10.7650 2.00000 67 -10.7201 2.00000 68 -10.6394 2.00000 69 -10.5717 2.00000 70 -10.4799 2.00000 71 -10.2868 2.00000 72 -10.2126 2.00000 73 -10.1068 2.00000 74 -10.0683 2.00000 75 -10.0328 2.00000 76 -9.9919 2.00000 77 -9.9663 2.00000 78 -9.9621 2.00000 79 -9.7730 2.00000 80 -9.7556 2.00000 81 -9.6809 2.00000 82 -9.5770 2.00000 83 -9.5581 2.00000 84 -9.4571 2.00000 85 -9.1203 2.00000 86 -8.8787 2.00000 87 -8.8043 2.00000 88 -8.7092 2.00000 89 -8.5697 2.00000 90 -8.5462 2.00000 91 -8.3904 2.00000 92 -8.3608 2.00000 93 -8.3128 2.00000 94 -8.2800 2.00000 95 -8.1999 2.00000 96 -8.1178 2.00000 97 -8.0909 2.00000 98 -8.0759 2.00000 99 -8.0497 2.00000 100 -8.0284 2.00000 101 -8.0054 2.00000 102 -7.9685 2.00000 103 -7.9238 2.00000 104 -7.8204 2.00000 105 -7.8063 2.00000 106 -7.7541 2.00000 107 -7.7312 2.00000 108 -7.6992 2.00000 109 -7.6493 2.00000 110 -7.5258 2.00000 111 -7.4884 2.00000 112 -7.4804 2.00000 113 -7.4418 2.00000 114 -7.4331 2.00000 115 -7.0681 2.00000 116 -7.0258 2.00000 117 -6.8261 2.00000 118 -6.8132 2.00000 119 -6.7273 2.00000 120 -6.7084 2.00000 121 -6.6746 2.00000 122 -6.6251 2.00000 123 -6.4125 2.00000 124 -6.3975 2.00000 125 -6.3404 2.00000 126 -6.3287 2.00000 127 -6.2823 2.00000 128 -6.1983 2.00000 129 -6.1744 2.00000 130 -6.1584 2.00000 131 -6.0872 2.00000 132 -6.0638 2.00000 133 -5.3773 2.00000 134 -5.3431 2.00000 135 -5.2928 2.00000 136 -5.2075 2.00000 137 -4.9993 2.00000 138 -4.9627 2.00000 139 -4.8211 2.00000 140 -4.7869 2.00000 141 -4.4929 2.00000 142 -4.4884 2.00000 143 -4.3611 2.00000 144 -4.3045 2.00000 145 -4.2658 2.00000 146 -4.2206 2.00000 147 -3.9368 2.00000 148 -3.9299 2.00000 149 -3.7741 2.00000 150 -3.7605 2.00000 151 -3.6905 2.00000 152 -3.6900 2.00000 153 -3.5168 2.00000 154 -3.4474 2.00000 155 -2.4235 2.00000 156 -2.3938 2.00000 157 -2.2168 2.00000 158 -2.1656 2.00000 159 -1.9377 2.00000 160 -1.9258 2.00000 161 -1.1692 0.00000 162 -0.4568 0.00000 163 0.3377 0.00000 164 0.4213 0.00000 165 0.7605 0.00000 166 1.1571 0.00000 167 1.5220 0.00000 168 1.6100 0.00000 169 1.7935 0.00000 170 1.8589 0.00000 171 2.1899 0.00000 172 2.3473 0.00000 173 2.4654 0.00000 174 2.4894 0.00000 175 2.5991 0.00000 176 2.7322 0.00000 177 2.7741 0.00000 178 2.9317 0.00000 179 3.0732 0.00000 180 3.0954 0.00000 181 3.1462 0.00000 182 3.1602 0.00000 183 3.3057 0.00000 184 3.3775 0.00000 185 3.3891 0.00000 186 3.4912 0.00000 187 3.5341 0.00000 188 3.7134 0.00000 189 3.7786 0.00000 190 3.8341 0.00000 191 3.9068 0.00000 192 4.0523 0.00000 193 4.1872 0.00000 194 4.2347 0.00000 195 4.2827 0.00000 196 4.3718 0.00000 197 4.4706 0.00000 198 4.5214 0.00000 199 4.6274 0.00000 200 4.6496 0.00000 201 4.8104 0.00000 202 4.8221 0.00000 203 4.8899 0.00000 204 4.9904 0.00000 205 5.0151 0.00000 206 5.1236 0.00000 207 5.1364 0.00000 208 5.2168 0.00000 209 5.2966 0.00000 210 5.4154 0.00000 211 5.4267 0.00000 212 5.5118 0.00000 213 5.5390 0.00000 214 5.5533 0.00000 215 5.6436 0.00000 216 5.6513 0.00000 217 5.7531 0.00000 218 5.7882 0.00000 219 5.8152 0.00000 220 5.8471 0.00000 221 5.9114 0.00000 222 5.9360 0.00000 223 6.0125 0.00000 224 6.0297 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5125 2.00000 2 -28.5125 2.00000 3 -26.3510 2.00000 4 -26.3510 2.00000 5 -25.6653 2.00000 6 -25.6653 2.00000 7 -25.5339 2.00000 8 -25.5339 2.00000 9 -25.2147 2.00000 10 -25.2147 2.00000 11 -25.0718 2.00000 12 -25.0718 2.00000 13 -24.6088 2.00000 14 -24.6088 2.00000 15 -24.4174 2.00000 16 -24.4174 2.00000 17 -24.3733 2.00000 18 -24.3733 2.00000 19 -24.3121 2.00000 20 -24.3121 2.00000 21 -24.0835 2.00000 22 -24.0835 2.00000 23 -23.2989 2.00000 24 -23.2989 2.00000 25 -23.1311 2.00000 26 -23.1311 2.00000 27 -22.1620 2.00000 28 -22.1620 2.00000 29 -21.8234 2.00000 30 -21.8234 2.00000 31 -21.5723 2.00000 32 -21.5723 2.00000 33 -21.2531 2.00000 34 -21.2531 2.00000 35 -20.3328 2.00000 36 -20.3328 2.00000 37 -20.2594 2.00000 38 -20.2594 2.00000 39 -20.0604 2.00000 40 -20.0604 2.00000 41 -14.6933 2.00000 42 -14.6933 2.00000 43 -14.2053 2.00000 44 -14.2053 2.00000 45 -13.6199 2.00000 46 -13.6199 2.00000 47 -13.4322 2.00000 48 -13.4322 2.00000 49 -12.9032 2.00000 50 -12.9032 2.00000 51 -12.8200 2.00000 52 -12.8200 2.00000 53 -12.6190 2.00000 54 -12.6190 2.00000 55 -11.9085 2.00000 56 -11.9085 2.00000 57 -11.6350 2.00000 58 -11.6350 2.00000 59 -11.4784 2.00000 60 -11.4784 2.00000 61 -11.2841 2.00000 62 -11.2841 2.00000 63 -10.9025 2.00000 64 -10.9025 2.00000 65 -10.7686 2.00000 66 -10.7686 2.00000 67 -10.7420 2.00000 68 -10.7420 2.00000 69 -10.5707 2.00000 70 -10.5707 2.00000 71 -10.2841 2.00000 72 -10.2841 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -10.0206 2.00000 76 -10.0206 2.00000 77 -9.8326 2.00000 78 -9.8326 2.00000 79 -9.7199 2.00000 80 -9.7199 2.00000 81 -9.7021 2.00000 82 -9.7021 2.00000 83 -9.5727 2.00000 84 -9.5727 2.00000 85 -8.9913 2.00000 86 -8.9913 2.00000 87 -8.6990 2.00000 88 -8.6990 2.00000 89 -8.5097 2.00000 90 -8.5097 2.00000 91 -8.4439 2.00000 92 -8.4439 2.00000 93 -8.3252 2.00000 94 -8.3252 2.00000 95 -8.1445 2.00000 96 -8.1445 2.00000 97 -8.0787 2.00000 98 -8.0787 2.00000 99 -8.0127 2.00000 100 -8.0127 2.00000 101 -7.9412 2.00000 102 -7.9412 2.00000 103 -7.8408 2.00000 104 -7.8408 2.00000 105 -7.7500 2.00000 106 -7.7500 2.00000 107 -7.7258 2.00000 108 -7.7258 2.00000 109 -7.5574 2.00000 110 -7.5574 2.00000 111 -7.4755 2.00000 112 -7.4755 2.00000 113 -7.4358 2.00000 114 -7.4358 2.00000 115 -7.0799 2.00000 116 -7.0799 2.00000 117 -6.8711 2.00000 118 -6.8711 2.00000 119 -6.7023 2.00000 120 -6.7023 2.00000 121 -6.6711 2.00000 122 -6.6711 2.00000 123 -6.4339 2.00000 124 -6.4339 2.00000 125 -6.3044 2.00000 126 -6.3044 2.00000 127 -6.2026 2.00000 128 -6.2026 2.00000 129 -6.1475 2.00000 130 -6.1475 2.00000 131 -6.0094 2.00000 132 -6.0094 2.00000 133 -5.3163 2.00000 134 -5.3163 2.00000 135 -5.2414 2.00000 136 -5.2414 2.00000 137 -5.0072 2.00000 138 -5.0072 2.00000 139 -4.7890 2.00000 140 -4.7890 2.00000 141 -4.4759 2.00000 142 -4.4759 2.00000 143 -4.3228 2.00000 144 -4.3228 2.00000 145 -4.2514 2.00000 146 -4.2514 2.00000 147 -3.9263 2.00000 148 -3.9263 2.00000 149 -3.7625 2.00000 150 -3.7625 2.00000 151 -3.7091 2.00000 152 -3.7091 2.00000 153 -3.4851 2.00000 154 -3.4851 2.00000 155 -2.4133 2.00000 156 -2.4133 2.00000 157 -2.1942 2.00000 158 -2.1942 2.00000 159 -1.9300 2.00000 160 -1.9300 2.00000 161 -1.0959 0.00000 162 -1.0959 0.00000 163 0.4059 0.00000 164 0.4059 0.00000 165 1.2314 0.00000 166 1.2314 0.00000 167 1.5781 0.00000 168 1.5781 0.00000 169 1.8923 0.00000 170 1.8923 0.00000 171 2.1544 0.00000 172 2.1544 0.00000 173 2.4730 0.00000 174 2.4730 0.00000 175 2.6552 0.00000 176 2.6552 0.00000 177 2.9026 0.00000 178 2.9026 0.00000 179 3.0250 0.00000 180 3.0250 0.00000 181 3.1181 0.00000 182 3.1181 0.00000 183 3.2413 0.00000 184 3.2413 0.00000 185 3.4065 0.00000 186 3.4065 0.00000 187 3.5999 0.00000 188 3.5999 0.00000 189 3.7523 0.00000 190 3.7523 0.00000 191 3.9426 0.00000 192 3.9426 0.00000 193 4.2870 0.00000 194 4.2870 0.00000 195 4.4059 0.00000 196 4.4059 0.00000 197 4.5007 0.00000 198 4.5007 0.00000 199 4.6121 0.00000 200 4.6121 0.00000 201 4.7685 0.00000 202 4.7685 0.00000 203 4.9495 0.00000 204 4.9495 0.00000 205 5.0050 0.00000 206 5.0050 0.00000 207 5.1964 0.00000 208 5.1964 0.00000 209 5.2175 0.00000 210 5.2175 0.00000 211 5.4485 0.00000 212 5.4485 0.00000 213 5.5438 0.00000 214 5.5438 0.00000 215 5.6282 0.00000 216 5.6282 0.00000 217 5.7051 0.00000 218 5.7051 0.00000 219 5.8388 0.00000 220 5.8388 0.00000 221 5.9213 0.00000 222 5.9213 0.00000 223 5.9678 0.00000 224 5.9678 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5105 2.00000 2 -28.5101 2.00000 3 -26.3518 2.00000 4 -26.3494 2.00000 5 -25.6600 2.00000 6 -25.6454 2.00000 7 -25.5580 2.00000 8 -25.5495 2.00000 9 -25.2133 2.00000 10 -25.1910 2.00000 11 -25.0952 2.00000 12 -25.0831 2.00000 13 -24.6737 2.00000 14 -24.6723 2.00000 15 -24.4245 2.00000 16 -24.4173 2.00000 17 -24.4158 2.00000 18 -24.4121 2.00000 19 -24.1938 2.00000 20 -24.1936 2.00000 21 -24.0744 2.00000 22 -24.0701 2.00000 23 -23.3064 2.00000 24 -23.2921 2.00000 25 -23.1328 2.00000 26 -23.1303 2.00000 27 -22.1609 2.00000 28 -22.1567 2.00000 29 -21.8618 2.00000 30 -21.8504 2.00000 31 -21.5597 2.00000 32 -21.5281 2.00000 33 -21.2737 2.00000 34 -21.2184 2.00000 35 -20.3486 2.00000 36 -20.3155 2.00000 37 -20.2747 2.00000 38 -20.2733 2.00000 39 -20.0794 2.00000 40 -20.0266 2.00000 41 -14.7658 2.00000 42 -14.7203 2.00000 43 -14.2142 2.00000 44 -14.1964 2.00000 45 -13.7345 2.00000 46 -13.7199 2.00000 47 -13.4097 2.00000 48 -13.3558 2.00000 49 -13.0834 2.00000 50 -13.0427 2.00000 51 -12.8064 2.00000 52 -12.7332 2.00000 53 -12.5481 2.00000 54 -12.5374 2.00000 55 -11.8550 2.00000 56 -11.7697 2.00000 57 -11.6762 2.00000 58 -11.6487 2.00000 59 -11.4392 2.00000 60 -11.3181 2.00000 61 -11.2955 2.00000 62 -11.1333 2.00000 63 -10.9692 2.00000 64 -10.8751 2.00000 65 -10.8047 2.00000 66 -10.7914 2.00000 67 -10.7349 2.00000 68 -10.6585 2.00000 69 -10.5967 2.00000 70 -10.4470 2.00000 71 -10.2323 2.00000 72 -10.2198 2.00000 73 -10.0785 2.00000 74 -10.0766 2.00000 75 -10.0274 2.00000 76 -9.9866 2.00000 77 -9.9739 2.00000 78 -9.9336 2.00000 79 -9.7360 2.00000 80 -9.6778 2.00000 81 -9.6775 2.00000 82 -9.6738 2.00000 83 -9.5495 2.00000 84 -9.5324 2.00000 85 -9.0714 2.00000 86 -9.0153 2.00000 87 -8.7493 2.00000 88 -8.7370 2.00000 89 -8.6157 2.00000 90 -8.5558 2.00000 91 -8.3936 2.00000 92 -8.3684 2.00000 93 -8.2882 2.00000 94 -8.2762 2.00000 95 -8.1625 2.00000 96 -8.1597 2.00000 97 -8.1027 2.00000 98 -8.0875 2.00000 99 -8.0385 2.00000 100 -8.0355 2.00000 101 -7.9788 2.00000 102 -7.9651 2.00000 103 -7.8791 2.00000 104 -7.8444 2.00000 105 -7.7698 2.00000 106 -7.7448 2.00000 107 -7.6595 2.00000 108 -7.6541 2.00000 109 -7.5747 2.00000 110 -7.5526 2.00000 111 -7.5447 2.00000 112 -7.4582 2.00000 113 -7.4404 2.00000 114 -7.3913 2.00000 115 -7.1673 2.00000 116 -7.0298 2.00000 117 -6.9710 2.00000 118 -6.7573 2.00000 119 -6.7283 2.00000 120 -6.7148 2.00000 121 -6.6620 2.00000 122 -6.6423 2.00000 123 -6.4582 2.00000 124 -6.3783 2.00000 125 -6.3495 2.00000 126 -6.2740 2.00000 127 -6.2578 2.00000 128 -6.2168 2.00000 129 -6.1762 2.00000 130 -6.1619 2.00000 131 -6.0771 2.00000 132 -6.0647 2.00000 133 -5.4033 2.00000 134 -5.3203 2.00000 135 -5.2831 2.00000 136 -5.1831 2.00000 137 -5.0077 2.00000 138 -4.9364 2.00000 139 -4.8290 2.00000 140 -4.8251 2.00000 141 -4.5256 2.00000 142 -4.4161 2.00000 143 -4.3809 2.00000 144 -4.3233 2.00000 145 -4.2452 2.00000 146 -4.2265 2.00000 147 -3.9381 2.00000 148 -3.9222 2.00000 149 -3.8176 2.00000 150 -3.7320 2.00000 151 -3.7019 2.00000 152 -3.6994 2.00000 153 -3.4976 2.00000 154 -3.4454 2.00000 155 -2.4329 2.00000 156 -2.3946 2.00000 157 -2.2246 2.00000 158 -2.1516 2.00000 159 -1.9383 2.00000 160 -1.9211 2.00000 161 -0.9052 0.00000 162 -0.7525 0.00000 163 0.2067 0.00000 164 0.3144 0.00000 165 0.9166 0.00000 166 1.0826 0.00000 167 1.5503 0.00000 168 1.6878 0.00000 169 2.0589 0.00000 170 2.0992 0.00000 171 2.1135 0.00000 172 2.3002 0.00000 173 2.4850 0.00000 174 2.5539 0.00000 175 2.6516 0.00000 176 2.6804 0.00000 177 2.8450 0.00000 178 2.9230 0.00000 179 2.9996 0.00000 180 3.1205 0.00000 181 3.1520 0.00000 182 3.1689 0.00000 183 3.2524 0.00000 184 3.2652 0.00000 185 3.3470 0.00000 186 3.4353 0.00000 187 3.6034 0.00000 188 3.6301 0.00000 189 3.7126 0.00000 190 3.7268 0.00000 191 3.8917 0.00000 192 3.9218 0.00000 193 4.1716 0.00000 194 4.1787 0.00000 195 4.3367 0.00000 196 4.4022 0.00000 197 4.4881 0.00000 198 4.4999 0.00000 199 4.6634 0.00000 200 4.7002 0.00000 201 4.8036 0.00000 202 4.8453 0.00000 203 4.8603 0.00000 204 4.9802 0.00000 205 5.0104 0.00000 206 5.0213 0.00000 207 5.0618 0.00000 208 5.2024 0.00000 209 5.2617 0.00000 210 5.3583 0.00000 211 5.4147 0.00000 212 5.5033 0.00000 213 5.5930 0.00000 214 5.6073 0.00000 215 5.6591 0.00000 216 5.6645 0.00000 217 5.6952 0.00000 218 5.7386 0.00000 219 5.7824 0.00000 220 5.8424 0.00000 221 5.8885 0.00000 222 5.8895 0.00000 223 5.9429 0.00000 224 6.0173 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.012 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.006 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.005 0.006 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.012 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289174 Edisp (eV): -5.31286 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78706.15222 79098.39963-85616.94656 -395.53290 385.56166 323.14747 Hartree 83482.62333 83819.27881-77856.14723 -202.13878 188.30981 187.82872 E(xc) -1470.72698 -1470.13033 -1473.82668 -0.93165 1.03304 0.87689 Local ************************159107.39330 561.18155 -534.67918 -484.05609 n-local -842.96473 -835.63630 -856.96063 -3.01452 0.77230 1.05526 augment 207.12161 208.86257 220.01076 2.33999 -2.55137 -1.64573 Kinetic 6068.04628 6079.91100 6266.40565 38.68130 -38.27540 -28.19895 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70933 -6.44400 -5.82978 0.07729 -0.12840 -0.00940 ------------------------------------------------------------------------------------- Total 3.31090 1.14431 -3.16251 0.66229 0.04247 -1.00184 in kB 2.85798 0.98777 -2.72989 0.57169 0.03666 -0.86479 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.324E+01 0.154E+01 0.145E+03 -.267E+01 -.101E+01 -.146E+03 -.554E+00 -.538E+00 0.150E+01 0.321E-03 -.295E-03 0.736E-03 0.324E+01 0.154E+01 0.145E+03 -.267E+01 -.101E+01 -.146E+03 -.554E+00 -.538E+00 0.150E+01 0.321E-03 -.295E-03 0.736E-03 -.766E-01 0.654E+00 -.280E+03 -.161E+00 -.127E+01 0.279E+03 0.244E+00 0.637E+00 0.111E+01 0.137E-03 0.144E-03 0.111E-04 -.766E-01 0.654E+00 -.280E+03 -.161E+00 -.127E+01 0.279E+03 0.244E+00 0.637E+00 0.111E+01 0.137E-03 0.144E-03 0.111E-04 -.103E+02 -.691E+01 -.289E+03 0.894E+01 0.844E+01 0.283E+03 0.138E+01 -.153E+01 0.594E+01 -.183E-02 -.873E-03 -.354E-03 0.550E+01 0.334E+01 0.992E+03 -.668E+01 -.611E+01 -.998E+03 0.120E+01 0.279E+01 0.613E+01 0.392E-03 0.173E-02 0.170E-02 -.103E+02 -.691E+01 -.289E+03 0.894E+01 0.844E+01 0.283E+03 0.138E+01 -.153E+01 0.594E+01 -.183E-02 -.873E-03 -.354E-03 0.550E+01 0.334E+01 0.992E+03 -.668E+01 -.611E+01 -.998E+03 0.120E+01 0.279E+01 0.613E+01 0.392E-03 0.173E-02 0.170E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.994E+01 0.542E-02 -.690E-02 -.124E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.187E+02 -.932E-02 0.284E-02 0.147E-02 -.188E+03 0.108E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.356E+02 0.219E+02 0.994E+01 0.542E-02 -.690E-02 -.124E-02 0.213E+03 -.143E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.187E+02 -.932E-02 0.284E-02 0.147E-02 -.151E+02 -.895E+02 -.859E+03 0.169E+02 0.100E+03 0.889E+03 -.178E+01 -.109E+02 -.304E+02 -.832E-03 0.288E-02 0.114E-02 -.147E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.421E+02 0.330E+02 -.233E-02 -.934E-02 -.683E-02 -.151E+02 -.895E+02 -.859E+03 0.169E+02 0.100E+03 0.889E+03 -.178E+01 -.109E+02 -.304E+02 -.832E-03 0.288E-02 0.114E-02 -.147E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.128E+04 -.306E+01 0.421E+02 0.330E+02 -.233E-02 -.934E-02 -.683E-02 0.684E+01 -.202E+03 0.347E+02 -.917E+01 0.243E+03 -.655E+02 0.235E+01 -.409E+02 0.308E+02 -.324E-03 -.191E-03 -.101E-02 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.497E-02 0.956E-03 0.979E-02 0.684E+01 -.202E+03 0.347E+02 -.917E+01 0.243E+03 -.655E+02 0.235E+01 -.409E+02 0.308E+02 -.324E-03 -.191E-03 -.101E-02 0.605E+02 0.978E+02 0.480E+03 -.653E+02 -.111E+03 -.451E+03 0.481E+01 0.131E+02 -.293E+02 -.497E-02 0.956E-03 0.979E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.804E+01 0.705E-02 0.549E-02 0.110E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.717E+01 -.123E-02 0.646E-02 0.268E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.267E+02 0.804E+01 0.705E-02 0.549E-02 0.110E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.717E+01 -.123E-02 0.646E-02 0.268E-02 -.483E+01 -.160E+02 0.195E+03 -.107E+02 0.980E+01 -.230E+03 0.155E+02 0.620E+01 0.346E+02 -.354E-02 -.829E-02 0.317E-02 0.158E+02 0.301E+02 0.595E+03 -.671E+01 -.414E+02 -.568E+03 -.910E+01 0.113E+02 -.265E+02 -.546E-02 0.369E-02 -.202E-02 -.483E+01 -.160E+02 0.195E+03 -.107E+02 0.980E+01 -.230E+03 0.155E+02 0.620E+01 0.346E+02 -.354E-02 -.829E-02 0.317E-02 0.158E+02 0.301E+02 0.595E+03 -.671E+01 -.414E+02 -.568E+03 -.910E+01 0.113E+02 -.265E+02 -.546E-02 0.369E-02 -.202E-02 -.375E+02 0.404E+02 0.941E+02 0.734E+02 -.500E+02 -.748E+02 -.358E+02 0.951E+01 -.193E+02 0.507E-02 0.173E-01 -.214E-03 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.707E+01 -.119E+02 -.444E-02 -.404E-02 0.326E-02 -.375E+02 0.404E+02 0.941E+02 0.734E+02 -.500E+02 -.748E+02 -.358E+02 0.951E+01 -.193E+02 0.507E-02 0.173E-01 -.214E-03 0.446E+02 -.546E+02 0.731E+03 -.673E+02 0.617E+02 -.719E+03 0.227E+02 -.707E+01 -.119E+02 -.444E-02 -.404E-02 0.326E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.383E+02 -.139E+03 0.205E+02 -.899E+01 -.312E+02 -.609E-02 0.677E-02 0.549E-02 -.580E+02 -.897E+01 0.521E+03 0.446E+02 -.423E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.545E-02 0.428E-02 -.791E-02 0.553E+02 -.293E+02 0.170E+03 -.759E+02 0.383E+02 -.139E+03 0.205E+02 -.899E+01 -.312E+02 -.609E-02 0.677E-02 0.549E-02 -.580E+02 -.897E+01 0.521E+03 0.446E+02 -.423E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.545E-02 0.428E-02 -.791E-02 0.330E+01 -.741E+01 -.755E+03 -.212E+02 0.879E+01 0.783E+03 0.179E+02 -.136E+01 -.280E+02 0.728E-03 0.168E-03 -.293E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.705E-02 0.358E-03 0.423E-02 0.330E+01 -.741E+01 -.755E+03 -.212E+02 0.879E+01 0.783E+03 0.179E+02 -.136E+01 -.280E+02 0.728E-03 0.168E-03 -.293E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.705E-02 0.358E-03 0.423E-02 0.272E+01 0.756E+00 -.787E+03 0.139E+02 0.183E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.102E-01 0.147E-02 0.482E-02 -.334E+02 0.104E+02 -.108E+04 0.556E+02 0.675E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.731E-02 -.576E-02 0.161E-02 0.272E+01 0.756E+00 -.787E+03 0.139E+02 0.183E+01 0.814E+03 -.166E+02 -.257E+01 -.268E+02 0.102E-01 0.147E-02 0.482E-02 -.334E+02 0.104E+02 -.108E+04 0.556E+02 0.675E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.731E-02 -.576E-02 0.161E-02 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.522E+01 0.334E+02 0.315E-02 -.128E-02 0.185E-02 0.648E+01 -.926E+01 -.394E+03 -.520E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.506E-02 -.441E-02 0.677E-03 -.303E+02 -.331E+02 -.110E+04 0.556E+02 0.383E+02 0.107E+04 -.253E+02 -.522E+01 0.334E+02 0.315E-02 -.128E-02 0.185E-02 0.648E+01 -.926E+01 -.394E+03 -.520E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.506E-02 -.441E-02 0.677E-03 0.930E+01 -.534E+02 -.244E+02 -.110E+02 0.599E+02 0.295E+02 0.169E+01 -.640E+01 -.508E+01 -.196E-03 -.256E-03 0.546E-03 0.137E+01 0.121E+02 0.173E+03 0.366E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.309E-03 0.727E-04 -.563E-04 0.930E+01 -.534E+02 -.244E+02 -.110E+02 0.599E+02 0.295E+02 0.169E+01 -.640E+01 -.508E+01 -.196E-03 -.256E-03 0.546E-03 0.137E+01 0.121E+02 0.173E+03 0.366E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.309E-03 0.727E-04 -.563E-04 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.705E+01 -.620E+01 0.444E+01 -.322E+01 -.504E-03 -.294E-03 0.116E-03 0.410E+02 -.234E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.540E+01 -.505E+01 0.220E+01 0.156E-03 -.358E-03 0.290E-03 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.705E+01 -.620E+01 0.444E+01 -.322E+01 -.504E-03 -.294E-03 0.116E-03 0.410E+02 -.234E+02 0.135E+03 -.464E+02 0.285E+02 -.137E+03 0.540E+01 -.505E+01 0.220E+01 0.156E-03 -.358E-03 0.290E-03 0.565E+02 0.510E+02 0.557E+02 -.626E+02 -.561E+02 -.584E+02 0.608E+01 0.502E+01 0.273E+01 -.534E-03 0.381E-03 -.112E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.272E+00 -.102E-03 -.645E-04 0.590E-03 0.565E+02 0.510E+02 0.557E+02 -.626E+02 -.561E+02 -.584E+02 0.608E+01 0.502E+01 0.273E+01 -.534E-03 0.381E-03 -.112E-03 -.347E+02 -.240E+02 0.113E+03 0.408E+02 0.278E+02 -.113E+03 -.606E+01 -.386E+01 -.272E+00 -.102E-03 -.645E-04 0.590E-03 0.250E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.234E+02 0.289E+01 -.731E+01 0.651E+00 0.342E-03 0.173E-03 0.189E-03 -.877E+01 0.222E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 -.375E-03 -.231E-03 0.372E-03 0.250E+02 -.581E+02 0.228E+02 -.280E+02 0.654E+02 -.234E+02 0.289E+01 -.731E+01 0.651E+00 0.342E-03 0.173E-03 0.189E-03 -.877E+01 0.222E+02 0.190E+03 0.936E+01 -.277E+02 -.195E+03 -.579E+00 0.546E+01 0.477E+01 -.375E-03 -.231E-03 0.372E-03 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.776E+02 -.720E+01 -.149E+01 0.313E+01 -.252E-03 0.448E-03 0.250E-03 0.135E+01 -.258E+01 0.162E+03 -.476E+01 0.312E+01 -.167E+03 0.342E+01 -.545E+00 0.470E+01 0.159E-03 0.200E-03 0.424E-03 -.679E+02 -.197E+02 0.745E+02 0.751E+02 0.212E+02 -.776E+02 -.720E+01 -.149E+01 0.313E+01 -.252E-03 0.448E-03 0.250E-03 0.135E+01 -.258E+01 0.162E+03 -.476E+01 0.312E+01 -.167E+03 0.342E+01 -.545E+00 0.470E+01 0.159E-03 0.200E-03 0.424E-03 0.298E+02 0.262E+02 0.821E+02 -.320E+02 -.300E+02 -.860E+02 0.217E+01 0.381E+01 0.383E+01 -.311E-03 0.208E-03 0.438E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.180E-03 0.300E-03 -.333E-03 0.298E+02 0.262E+02 0.821E+02 -.320E+02 -.300E+02 -.860E+02 0.217E+01 0.381E+01 0.383E+01 -.311E-03 0.208E-03 0.438E-03 -.598E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.683E+01 -.399E+01 0.163E+01 -.180E-03 0.300E-03 -.333E-03 0.289E+01 -.210E+02 -.402E+02 -.406E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.568E+01 0.133E-03 -.957E-04 -.205E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 0.525E-03 -.134E-05 0.249E-03 0.289E+01 -.210E+02 -.402E+02 -.406E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.568E+01 0.133E-03 -.957E-04 -.205E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.302E+00 0.721E+01 0.244E+01 0.525E-03 -.134E-05 0.249E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.120E-03 0.704E-04 -.101E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 0.595E-04 -.586E-04 0.402E-03 -.494E+02 0.132E+02 -.104E+03 0.557E+02 -.171E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.120E-03 0.704E-04 -.101E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.630E+01 -.244E+01 0.314E+01 0.595E-04 -.586E-04 0.402E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.156E+01 -.784E-04 -.178E-03 0.150E-03 0.524E+02 -.181E+02 -.147E+03 -.589E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.313E+01 -.101E-03 -.183E-03 -.815E-04 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.398E+01 0.156E+01 -.784E-04 -.178E-03 0.150E-03 0.524E+02 -.181E+02 -.147E+03 -.589E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.313E+01 -.101E-03 -.183E-03 -.815E-04 -.318E+01 -.138E+02 -.489E+02 0.428E+01 0.177E+02 0.437E+02 -.113E+01 -.380E+01 0.520E+01 0.624E-03 -.332E-05 0.405E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.545E-01 0.744E+01 0.216E+01 0.290E-03 0.949E-06 0.114E-03 -.318E+01 -.138E+02 -.489E+02 0.428E+01 0.177E+02 0.437E+02 -.113E+01 -.380E+01 0.520E+01 0.624E-03 -.332E-05 0.405E-03 -.129E+02 0.655E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.545E-01 0.744E+01 0.216E+01 0.290E-03 0.949E-06 0.114E-03 0.604E+02 -.538E+02 -.211E+03 -.666E+02 0.592E+02 0.213E+03 0.613E+01 -.536E+01 -.223E+01 0.496E-04 -.108E-03 0.168E-03 0.386E+02 0.113E+02 -.419E+01 -.453E+02 -.130E+02 0.145E+00 0.665E+01 0.165E+01 0.400E+01 0.106E-03 -.536E-03 -.787E-04 0.604E+02 -.538E+02 -.211E+03 -.666E+02 0.592E+02 0.213E+03 0.613E+01 -.536E+01 -.223E+01 0.496E-04 -.108E-03 0.168E-03 0.386E+02 0.113E+02 -.419E+01 -.453E+02 -.130E+02 0.145E+00 0.665E+01 0.165E+01 0.400E+01 0.106E-03 -.536E-03 -.787E-04 -.119E+02 0.533E+02 -.245E+03 0.131E+02 -.591E+02 0.252E+03 -.120E+01 0.577E+01 -.607E+01 0.381E-03 0.131E-04 -.246E-03 -.331E+02 0.223E+02 -.638E+01 0.394E+02 -.250E+02 0.250E+01 -.634E+01 0.270E+01 0.384E+01 -.173E-03 0.136E-03 0.911E-04 -.119E+02 0.533E+02 -.245E+03 0.131E+02 -.591E+02 0.252E+03 -.120E+01 0.577E+01 -.607E+01 0.381E-03 0.131E-04 -.246E-03 -.331E+02 0.223E+02 -.638E+01 0.394E+02 -.250E+02 0.250E+01 -.634E+01 0.270E+01 0.384E+01 -.173E-03 0.136E-03 0.911E-04 ----------------------------------------------------------------------------------------------- -.300E+01 0.381E+02 0.150E+03 0.104E-11 -.178E-12 -.983E-11 0.298E+01 -.381E+02 -.150E+03 0.113E-01 0.255E-01 0.496E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22937 -0.12068 15.13475 0.018089 0.004406 -0.001129 3.37587 4.82961 15.13475 0.018089 0.004406 -0.001129 6.95299 9.13452 21.22755 0.004711 0.011503 0.003667 3.34776 4.18423 21.22755 0.004711 0.011503 0.003667 3.25580 8.19423 19.00997 -0.015829 0.000573 -0.002674 3.81009 1.50960 12.62278 0.013021 0.015858 -0.000766 6.86103 3.24393 19.00997 -0.015829 0.000573 -0.002674 0.20485 6.45989 12.62278 0.013021 0.015858 -0.000766 0.89442 2.45366 18.78831 -0.010413 0.024914 0.004884 6.31533 7.39424 12.30396 -0.016027 -0.004889 -0.004659 4.49965 7.40395 18.78831 -0.010413 0.024914 0.004884 2.71010 2.44395 12.30396 -0.016027 -0.004889 -0.004659 3.33845 8.74532 20.48042 0.015924 0.004449 -0.008170 3.89605 0.35079 11.76842 -0.002465 0.020020 0.029956 6.94368 3.79503 20.48042 0.015924 0.004449 -0.008170 0.29081 5.30108 11.76842 -0.002465 0.020020 0.029956 3.12090 9.33796 18.13721 0.014759 0.004778 0.002869 3.56787 0.99336 14.09580 0.001299 -0.021045 -0.015577 6.72613 4.38767 18.13721 0.014759 0.004778 0.002869 -0.03737 5.94365 14.09580 0.001299 -0.021045 -0.015577 2.09232 7.27752 18.95774 -0.013494 -0.020094 0.004972 5.10911 2.28022 12.69725 0.026823 -0.003407 0.001240 5.69755 2.32722 18.95774 -0.013494 -0.020094 0.004972 1.50387 7.23052 12.69725 0.026823 -0.003407 0.001240 1.12118 0.60234 16.57573 0.003261 0.000986 -0.004116 5.42369 8.79528 14.20601 0.003823 -0.010458 -0.001943 4.72642 5.55264 16.57573 0.003261 0.000986 -0.004116 1.81845 3.84499 14.20601 0.003823 -0.010458 -0.001943 1.84846 5.18134 16.63022 0.000419 -0.007405 0.001620 4.89389 4.59519 13.89019 -0.000475 -0.005294 -0.000703 5.45369 0.23104 16.63022 0.000419 -0.007405 0.001620 1.28865 9.54549 13.89019 -0.000475 -0.005294 -0.000703 0.52086 7.71154 15.87805 0.003590 -0.004602 0.001363 6.71049 1.88928 14.62990 -0.002435 0.001128 0.014843 4.12609 2.76124 15.87805 0.003590 -0.004602 0.001363 3.10525 6.83958 14.62990 -0.002435 0.001128 0.014843 1.27344 0.58173 20.65053 0.012021 0.012218 0.015924 1.26344 7.88851 22.00075 -0.000644 0.001107 0.001390 4.87867 5.53202 20.65053 0.012021 0.012218 0.015924 4.86868 2.93821 22.00075 -0.000644 0.001107 0.001390 1.77891 5.50627 20.77869 -0.013997 0.003290 -0.002577 1.84661 2.91199 21.97799 -0.003649 0.001004 -0.001284 5.38414 0.55597 20.77869 -0.013997 0.003290 -0.002577 5.45185 7.86228 21.97799 -0.003649 0.001004 -0.001284 3.44395 5.11277 23.15975 -0.005136 -0.000640 -0.002115 3.31554 3.37682 19.40040 -0.010304 -0.002518 0.004922 7.04919 0.16248 23.15975 -0.005136 -0.000640 -0.002115 6.92078 8.32711 19.40040 -0.010304 -0.002518 0.004922 0.93762 1.33980 17.18417 -0.000305 0.002256 0.001069 5.75125 8.26120 13.36977 0.001834 0.000631 0.002328 4.54285 6.29009 17.18417 -0.000305 0.002256 0.001069 2.14602 3.31091 13.36977 0.001834 0.000631 0.002328 1.85062 0.09052 16.97528 -0.003235 0.004220 0.000105 4.73449 9.44754 13.91378 0.005685 -0.000971 -0.003584 5.45586 5.04081 16.97528 -0.003235 0.004220 0.000105 1.12925 4.49724 13.91378 0.005685 -0.000971 -0.003584 1.12625 4.60968 16.30877 0.001996 -0.006196 0.000047 5.74538 5.12292 13.92052 -0.000037 0.005098 0.000907 4.73149 9.55998 16.30877 0.001996 -0.006196 0.000047 2.14015 0.17263 13.92052 -0.000037 0.005098 0.000907 1.47004 6.09059 16.53785 0.002408 -0.005578 0.002520 4.98776 3.83599 13.24246 -0.000670 0.001165 -0.000652 5.07528 1.14029 16.53785 0.002408 -0.005578 0.002520 1.38252 8.78629 13.24246 -0.000670 0.001165 -0.000652 1.40882 7.89036 15.48812 -0.000306 -0.000399 0.001116 6.10352 1.99770 13.79286 -0.000376 -0.007484 -0.008044 5.01406 2.94006 15.48812 -0.000306 -0.000399 0.001116 2.49828 6.94799 13.79286 -0.000376 -0.007484 -0.008044 0.16319 7.02903 15.17383 0.011572 0.006809 0.002144 0.32875 2.37476 14.42026 0.009124 -0.002576 0.002590 3.76842 2.07874 15.17383 0.011572 0.006809 0.002144 3.93399 7.32505 14.42026 0.009124 -0.002576 0.002590 1.11738 1.17516 19.85300 -0.003634 -0.000849 -0.003534 1.23216 6.95084 21.67043 -0.002968 -0.003553 -0.001232 4.72262 6.12546 19.85300 -0.003634 -0.000849 -0.003534 4.83740 2.00054 21.67043 -0.002968 -0.003553 -0.001232 2.09903 0.05878 20.45614 -0.007786 -0.005109 -0.006774 2.10554 8.20563 21.56701 -0.015647 -0.005844 0.000640 5.70427 5.00907 20.45614 -0.007786 -0.005109 -0.006774 5.71078 3.25533 21.56701 -0.015647 -0.005844 0.000640 0.96867 4.96420 20.55595 -0.005928 -0.000267 -0.005207 0.99885 3.21774 21.55844 0.003727 -0.008586 0.000882 4.57390 0.01391 20.55595 -0.005928 -0.000267 -0.005207 4.60408 8.16804 21.55844 0.003727 -0.008586 0.000882 1.94628 6.10441 19.96733 -0.000395 0.001900 -0.008171 1.84948 1.96411 21.68727 -0.005190 -0.005795 0.009019 5.55152 1.15412 19.96733 -0.000395 0.001900 -0.008171 5.45472 6.91440 21.68727 -0.005190 -0.005795 0.009019 2.73108 5.71291 23.43807 0.002604 0.006503 -0.013557 2.49329 3.16252 18.89994 -0.001427 -0.000633 -0.011452 6.33631 0.76261 23.43807 0.002604 0.006503 -0.013557 6.09852 8.11281 18.89994 -0.001427 -0.000633 -0.011452 -0.04691 -0.49027 23.87161 -0.010203 0.000034 0.005231 0.49862 7.98315 18.91530 -0.003713 -0.000657 -0.008327 3.55832 4.46003 23.87161 -0.010203 0.000034 0.005231 4.10385 3.03285 18.91530 -0.003713 -0.000657 -0.008327 ----------------------------------------------------------------------------------- total drift: -0.011317 0.000647 -0.003136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7772151432 eV energy without entropy= -504.7772151412 energy(sigma->0) = -504.77721514 d Force = 0.2868626E-03[ 0.241E-03, 0.333E-03] d Energy = 0.2894176E-03-0.255E-05 d Force =-0.2537484E+01[-0.254E+01,-0.254E+01] d Ewald =-0.2537484E+01 0.140E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000289 1 .order -0.000287 -0.000333 -0.000241 (g-gl).g = 0.898E-03 g.g = 0.152E-02 gl.gl = 0.224E-02 g(Force) = 0.152E-02 g(Stress)= 0.000E+00 ortho = 0.454E-05 gamma = 0.40090 trial = 0.21955 opt step = 0.79023 (harmonic = 0.79023) maximal distance =0.00199062 next E = -504.777525 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7609381E-04 (-0.1811589E-01) number of electron 320.0000010 magnetization augmentation part 24.2964292 magnetization free energy = -0.499464436418E+03 energy without entropy= -0.499464436417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3369723E-03 (-0.4277227E-03) number of electron 320.0000010 magnetization augmentation part 24.2952280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 1.0388 free energy = -0.499464773390E+03 energy without entropy= -0.499464773388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3464229E-04 (-0.1549120E-04) number of electron 320.0000010 magnetization augmentation part 24.2958891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 0.9756 1.7102 free energy = -0.499464738748E+03 energy without entropy= -0.499464738746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3371395E-05 (-0.5529218E-05) number of electron 320.0000010 magnetization augmentation part 24.2958891 magnetization free energy = -0.499464735377E+03 energy without entropy= -0.499464735374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6359 2 -41.6359 3 -44.5995 4 -44.5995 5-100.0753 6 -96.0176 7-100.0753 8 -96.0176 9 -79.8505 10 -75.6800 11 -79.8505 12 -75.6800 13 -80.1748 14 -75.2905 15 -80.1748 16 -75.2905 17 -79.4054 18 -76.1685 19 -79.4054 20 -76.1685 21 -79.7530 22 -75.9234 23 -79.7530 24 -75.9234 25 -78.5520 26 -77.0824 27 -78.5520 28 -77.0824 29 -78.4002 30 -76.6487 31 -78.4002 32 -76.6487 33 -77.5481 34 -77.2815 35 -77.5481 36 -77.2815 37 -80.7453 38 -80.7422 39 -80.7453 40 -80.7422 41 -80.7045 42 -80.5525 43 -80.7045 44 -80.5525 45 -81.6537 46 -79.8899 47 -81.6537 48 -79.8899 49 -42.4918 50 -39.3754 51 -42.4918 52 -39.3754 53 -42.3291 54 -40.4977 55 -42.3291 56 -40.4977 57 -42.2991 58 -39.8281 59 -42.2991 60 -39.8281 61 -41.8342 62 -39.7587 63 -41.8342 64 -39.7587 65 -41.3794 66 -39.7099 67 -41.3794 68 -39.7099 69 -40.0218 70 -41.0023 71 -40.0218 72 -41.0023 73 -43.7503 74 -44.1840 75 -43.7503 76 -44.1840 77 -44.1094 78 -44.1299 79 -44.1094 80 -44.1299 81 -44.0365 82 -44.0900 83 -44.0365 84 -44.0900 85 -43.4495 86 -44.0256 87 -43.4495 88 -44.0256 89 -45.5153 90 -43.2802 91 -45.5153 92 -43.2802 93 -45.4744 94 -43.2341 95 -45.4744 96 -43.2341 E-fermi : -1.7115 XC(G=0): -4.2383 alpha+bet : -3.1374 Fermi energy: -1.7114506809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5217 2.00000 2 -28.5037 2.00000 3 -26.3567 2.00000 4 -26.3476 2.00000 5 -25.7208 2.00000 6 -25.6259 2.00000 7 -25.5182 2.00000 8 -25.4379 2.00000 9 -25.4154 2.00000 10 -25.1873 2.00000 11 -25.0606 2.00000 12 -25.0147 2.00000 13 -24.6142 2.00000 14 -24.6068 2.00000 15 -24.4338 2.00000 16 -24.4117 2.00000 17 -24.3853 2.00000 18 -24.3657 2.00000 19 -24.3156 2.00000 20 -24.3044 2.00000 21 -24.1404 2.00000 22 -24.0358 2.00000 23 -23.3131 2.00000 24 -23.2893 2.00000 25 -23.1346 2.00000 26 -23.1330 2.00000 27 -22.1713 2.00000 28 -22.1712 2.00000 29 -21.8225 2.00000 30 -21.8139 2.00000 31 -21.6122 2.00000 32 -21.5288 2.00000 33 -21.3042 2.00000 34 -21.1926 2.00000 35 -20.3676 2.00000 36 -20.3075 2.00000 37 -20.2798 2.00000 38 -20.2489 2.00000 39 -20.0989 2.00000 40 -20.0219 2.00000 41 -14.8395 2.00000 42 -14.4438 2.00000 43 -14.2173 2.00000 44 -14.1942 2.00000 45 -13.8589 2.00000 46 -13.7321 2.00000 47 -13.4648 2.00000 48 -13.1338 2.00000 49 -12.9587 2.00000 50 -12.8437 2.00000 51 -12.8349 2.00000 52 -12.8048 2.00000 53 -12.5964 2.00000 54 -12.5659 2.00000 55 -12.0649 2.00000 56 -11.8509 2.00000 57 -11.7645 2.00000 58 -11.6266 2.00000 59 -11.5713 2.00000 60 -11.3338 2.00000 61 -11.3042 2.00000 62 -11.2191 2.00000 63 -11.0181 2.00000 64 -10.8324 2.00000 65 -10.8120 2.00000 66 -10.7274 2.00000 67 -10.6875 2.00000 68 -10.6812 2.00000 69 -10.5861 2.00000 70 -10.4642 2.00000 71 -10.4061 2.00000 72 -10.2256 2.00000 73 -10.1686 2.00000 74 -10.0530 2.00000 75 -10.0362 2.00000 76 -10.0143 2.00000 77 -9.9741 2.00000 78 -9.7774 2.00000 79 -9.7455 2.00000 80 -9.7434 2.00000 81 -9.7317 2.00000 82 -9.6136 2.00000 83 -9.6004 2.00000 84 -9.4850 2.00000 85 -9.1712 2.00000 86 -8.8763 2.00000 87 -8.7146 2.00000 88 -8.6907 2.00000 89 -8.5017 2.00000 90 -8.4875 2.00000 91 -8.4817 2.00000 92 -8.3525 2.00000 93 -8.3495 2.00000 94 -8.3191 2.00000 95 -8.2039 2.00000 96 -8.1487 2.00000 97 -8.0866 2.00000 98 -8.0734 2.00000 99 -7.9666 2.00000 100 -7.9654 2.00000 101 -7.9021 2.00000 102 -7.8982 2.00000 103 -7.8843 2.00000 104 -7.8335 2.00000 105 -7.8127 2.00000 106 -7.7995 2.00000 107 -7.7419 2.00000 108 -7.7368 2.00000 109 -7.7187 2.00000 110 -7.5187 2.00000 111 -7.5018 2.00000 112 -7.4658 2.00000 113 -7.4457 2.00000 114 -7.3090 2.00000 115 -7.1292 2.00000 116 -6.9345 2.00000 117 -6.8009 2.00000 118 -6.7760 2.00000 119 -6.7565 2.00000 120 -6.7055 2.00000 121 -6.7052 2.00000 122 -6.6723 2.00000 123 -6.4793 2.00000 124 -6.4785 2.00000 125 -6.3347 2.00000 126 -6.3201 2.00000 127 -6.2295 2.00000 128 -6.2236 2.00000 129 -6.1747 2.00000 130 -6.0434 2.00000 131 -6.0331 2.00000 132 -5.9732 2.00000 133 -5.3799 2.00000 134 -5.3055 2.00000 135 -5.3038 2.00000 136 -5.1961 2.00000 137 -5.0270 2.00000 138 -4.9646 2.00000 139 -4.8359 2.00000 140 -4.7536 2.00000 141 -4.4953 2.00000 142 -4.4768 2.00000 143 -4.4197 2.00000 144 -4.2782 2.00000 145 -4.2622 2.00000 146 -4.1439 2.00000 147 -3.9234 2.00000 148 -3.8980 2.00000 149 -3.7994 2.00000 150 -3.7896 2.00000 151 -3.6907 2.00000 152 -3.6701 2.00000 153 -3.5628 2.00000 154 -3.4228 2.00000 155 -2.4527 2.00000 156 -2.3900 2.00000 157 -2.2426 2.00000 158 -2.1394 2.00000 159 -1.9349 2.00000 160 -1.9094 2.00000 161 -1.5167 0.00000 162 -0.3082 0.00000 163 -0.0075 0.00000 164 0.3532 0.00000 165 1.0392 0.00000 166 1.2539 0.00000 167 1.4918 0.00000 168 1.8495 0.00000 169 1.9601 0.00000 170 1.9749 0.00000 171 1.9960 0.00000 172 2.2289 0.00000 173 2.4551 0.00000 174 2.5204 0.00000 175 2.6944 0.00000 176 2.7669 0.00000 177 2.8592 0.00000 178 2.9590 0.00000 179 2.9933 0.00000 180 3.0140 0.00000 181 3.0164 0.00000 182 3.1738 0.00000 183 3.1845 0.00000 184 3.2814 0.00000 185 3.3603 0.00000 186 3.4927 0.00000 187 3.5645 0.00000 188 3.7469 0.00000 189 3.7754 0.00000 190 3.7800 0.00000 191 3.8137 0.00000 192 3.9506 0.00000 193 4.1259 0.00000 194 4.1295 0.00000 195 4.1580 0.00000 196 4.2168 0.00000 197 4.2948 0.00000 198 4.4583 0.00000 199 4.5234 0.00000 200 4.6296 0.00000 201 4.7140 0.00000 202 4.9526 0.00000 203 4.9722 0.00000 204 5.0394 0.00000 205 5.1753 0.00000 206 5.2384 0.00000 207 5.2908 0.00000 208 5.2982 0.00000 209 5.3291 0.00000 210 5.3542 0.00000 211 5.4810 0.00000 212 5.5023 0.00000 213 5.5688 0.00000 214 5.5922 0.00000 215 5.6486 0.00000 216 5.6586 0.00000 217 5.7329 0.00000 218 5.7862 0.00000 219 5.8302 0.00000 220 5.8793 0.00000 221 5.9006 0.00000 222 5.9639 0.00000 223 5.9703 0.00000 224 6.0593 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.5060 2.00000 3 -26.3541 2.00000 4 -26.3495 2.00000 5 -25.7021 2.00000 6 -25.6566 2.00000 7 -25.4951 2.00000 8 -25.4566 2.00000 9 -25.3695 2.00000 10 -25.2558 2.00000 11 -25.0538 2.00000 12 -25.0318 2.00000 13 -24.6702 2.00000 14 -24.6578 2.00000 15 -24.4290 2.00000 16 -24.4267 2.00000 17 -24.4166 2.00000 18 -24.4142 2.00000 19 -24.2075 2.00000 20 -24.1748 2.00000 21 -24.1179 2.00000 22 -24.0395 2.00000 23 -23.3082 2.00000 24 -23.2961 2.00000 25 -23.1344 2.00000 26 -23.1336 2.00000 27 -22.1684 2.00000 28 -22.1680 2.00000 29 -21.8502 2.00000 30 -21.8489 2.00000 31 -21.5679 2.00000 32 -21.5256 2.00000 33 -21.2678 2.00000 34 -21.2152 2.00000 35 -20.3485 2.00000 36 -20.3129 2.00000 37 -20.2853 2.00000 38 -20.2752 2.00000 39 -20.0733 2.00000 40 -20.0350 2.00000 41 -14.8135 2.00000 42 -14.6374 2.00000 43 -14.2119 2.00000 44 -14.1998 2.00000 45 -13.8646 2.00000 46 -13.7852 2.00000 47 -13.3214 2.00000 48 -13.2677 2.00000 49 -13.0848 2.00000 50 -13.0215 2.00000 51 -12.7775 2.00000 52 -12.7481 2.00000 53 -12.5688 2.00000 54 -12.5030 2.00000 55 -11.9760 2.00000 56 -11.9218 2.00000 57 -11.5929 2.00000 58 -11.5178 2.00000 59 -11.4807 2.00000 60 -11.2821 2.00000 61 -11.2526 2.00000 62 -11.2230 2.00000 63 -10.9706 2.00000 64 -10.8543 2.00000 65 -10.8131 2.00000 66 -10.7625 2.00000 67 -10.7222 2.00000 68 -10.6405 2.00000 69 -10.5730 2.00000 70 -10.4812 2.00000 71 -10.2877 2.00000 72 -10.2140 2.00000 73 -10.1082 2.00000 74 -10.0696 2.00000 75 -10.0337 2.00000 76 -9.9929 2.00000 77 -9.9677 2.00000 78 -9.9639 2.00000 79 -9.7711 2.00000 80 -9.7536 2.00000 81 -9.6820 2.00000 82 -9.5781 2.00000 83 -9.5573 2.00000 84 -9.4570 2.00000 85 -9.1199 2.00000 86 -8.8786 2.00000 87 -8.8047 2.00000 88 -8.7101 2.00000 89 -8.5703 2.00000 90 -8.5469 2.00000 91 -8.3917 2.00000 92 -8.3621 2.00000 93 -8.3132 2.00000 94 -8.2809 2.00000 95 -8.2008 2.00000 96 -8.1185 2.00000 97 -8.0916 2.00000 98 -8.0770 2.00000 99 -8.0505 2.00000 100 -8.0293 2.00000 101 -8.0067 2.00000 102 -7.9693 2.00000 103 -7.9249 2.00000 104 -7.8217 2.00000 105 -7.8064 2.00000 106 -7.7542 2.00000 107 -7.7309 2.00000 108 -7.7001 2.00000 109 -7.6501 2.00000 110 -7.5254 2.00000 111 -7.4896 2.00000 112 -7.4816 2.00000 113 -7.4426 2.00000 114 -7.4342 2.00000 115 -7.0687 2.00000 116 -7.0267 2.00000 117 -6.8258 2.00000 118 -6.8123 2.00000 119 -6.7272 2.00000 120 -6.7086 2.00000 121 -6.6746 2.00000 122 -6.6258 2.00000 123 -6.4122 2.00000 124 -6.3977 2.00000 125 -6.3401 2.00000 126 -6.3286 2.00000 127 -6.2823 2.00000 128 -6.1982 2.00000 129 -6.1743 2.00000 130 -6.1586 2.00000 131 -6.0877 2.00000 132 -6.0643 2.00000 133 -5.3794 2.00000 134 -5.3455 2.00000 135 -5.2932 2.00000 136 -5.2077 2.00000 137 -5.0031 2.00000 138 -4.9665 2.00000 139 -4.8207 2.00000 140 -4.7865 2.00000 141 -4.4924 2.00000 142 -4.4876 2.00000 143 -4.3615 2.00000 144 -4.3061 2.00000 145 -4.2671 2.00000 146 -4.2204 2.00000 147 -3.9370 2.00000 148 -3.9299 2.00000 149 -3.7741 2.00000 150 -3.7613 2.00000 151 -3.6916 2.00000 152 -3.6911 2.00000 153 -3.5173 2.00000 154 -3.4477 2.00000 155 -2.4232 2.00000 156 -2.3935 2.00000 157 -2.2131 2.00000 158 -2.1621 2.00000 159 -1.9357 2.00000 160 -1.9238 2.00000 161 -1.1700 0.00000 162 -0.4580 0.00000 163 0.3374 0.00000 164 0.4216 0.00000 165 0.7593 0.00000 166 1.1566 0.00000 167 1.5199 0.00000 168 1.6109 0.00000 169 1.7929 0.00000 170 1.8583 0.00000 171 2.1895 0.00000 172 2.3476 0.00000 173 2.4660 0.00000 174 2.4880 0.00000 175 2.5977 0.00000 176 2.7336 0.00000 177 2.7733 0.00000 178 2.9306 0.00000 179 3.0732 0.00000 180 3.0948 0.00000 181 3.1455 0.00000 182 3.1607 0.00000 183 3.3052 0.00000 184 3.3783 0.00000 185 3.3877 0.00000 186 3.4910 0.00000 187 3.5352 0.00000 188 3.7114 0.00000 189 3.7773 0.00000 190 3.8351 0.00000 191 3.9053 0.00000 192 4.0514 0.00000 193 4.1875 0.00000 194 4.2348 0.00000 195 4.2817 0.00000 196 4.3722 0.00000 197 4.4703 0.00000 198 4.5207 0.00000 199 4.6284 0.00000 200 4.6492 0.00000 201 4.8120 0.00000 202 4.8195 0.00000 203 4.8890 0.00000 204 4.9913 0.00000 205 5.0148 0.00000 206 5.1218 0.00000 207 5.1379 0.00000 208 5.2151 0.00000 209 5.2970 0.00000 210 5.4156 0.00000 211 5.4254 0.00000 212 5.5122 0.00000 213 5.5383 0.00000 214 5.5541 0.00000 215 5.6447 0.00000 216 5.6526 0.00000 217 5.7536 0.00000 218 5.7902 0.00000 219 5.8138 0.00000 220 5.8464 0.00000 221 5.9130 0.00000 222 5.9368 0.00000 223 6.0139 0.00000 224 6.0265 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5127 2.00000 2 -28.5127 2.00000 3 -26.3521 2.00000 4 -26.3521 2.00000 5 -25.6677 2.00000 6 -25.6677 2.00000 7 -25.5365 2.00000 8 -25.5365 2.00000 9 -25.2171 2.00000 10 -25.2171 2.00000 11 -25.0744 2.00000 12 -25.0744 2.00000 13 -24.6089 2.00000 14 -24.6089 2.00000 15 -24.4228 2.00000 16 -24.4228 2.00000 17 -24.3752 2.00000 18 -24.3752 2.00000 19 -24.3108 2.00000 20 -24.3108 2.00000 21 -24.0834 2.00000 22 -24.0834 2.00000 23 -23.3016 2.00000 24 -23.3016 2.00000 25 -23.1339 2.00000 26 -23.1339 2.00000 27 -22.1713 2.00000 28 -22.1713 2.00000 29 -21.8197 2.00000 30 -21.8197 2.00000 31 -21.5682 2.00000 32 -21.5682 2.00000 33 -21.2528 2.00000 34 -21.2528 2.00000 35 -20.3333 2.00000 36 -20.3333 2.00000 37 -20.2637 2.00000 38 -20.2637 2.00000 39 -20.0615 2.00000 40 -20.0615 2.00000 41 -14.6939 2.00000 42 -14.6939 2.00000 43 -14.2061 2.00000 44 -14.2061 2.00000 45 -13.6220 2.00000 46 -13.6220 2.00000 47 -13.4343 2.00000 48 -13.4343 2.00000 49 -12.9050 2.00000 50 -12.9050 2.00000 51 -12.8193 2.00000 52 -12.8193 2.00000 53 -12.6213 2.00000 54 -12.6213 2.00000 55 -11.9090 2.00000 56 -11.9090 2.00000 57 -11.6369 2.00000 58 -11.6369 2.00000 59 -11.4791 2.00000 60 -11.4791 2.00000 61 -11.2857 2.00000 62 -11.2857 2.00000 63 -10.9022 2.00000 64 -10.9022 2.00000 65 -10.7696 2.00000 66 -10.7696 2.00000 67 -10.7413 2.00000 68 -10.7413 2.00000 69 -10.5716 2.00000 70 -10.5716 2.00000 71 -10.2854 2.00000 72 -10.2854 2.00000 73 -10.0877 2.00000 74 -10.0877 2.00000 75 -10.0208 2.00000 76 -10.0208 2.00000 77 -9.8338 2.00000 78 -9.8338 2.00000 79 -9.7211 2.00000 80 -9.7211 2.00000 81 -9.7018 2.00000 82 -9.7018 2.00000 83 -9.5720 2.00000 84 -9.5720 2.00000 85 -8.9907 2.00000 86 -8.9907 2.00000 87 -8.6995 2.00000 88 -8.6995 2.00000 89 -8.5103 2.00000 90 -8.5103 2.00000 91 -8.4451 2.00000 92 -8.4451 2.00000 93 -8.3264 2.00000 94 -8.3264 2.00000 95 -8.1451 2.00000 96 -8.1451 2.00000 97 -8.0793 2.00000 98 -8.0793 2.00000 99 -8.0138 2.00000 100 -8.0138 2.00000 101 -7.9420 2.00000 102 -7.9420 2.00000 103 -7.8416 2.00000 104 -7.8416 2.00000 105 -7.7508 2.00000 106 -7.7508 2.00000 107 -7.7264 2.00000 108 -7.7264 2.00000 109 -7.5571 2.00000 110 -7.5571 2.00000 111 -7.4769 2.00000 112 -7.4769 2.00000 113 -7.4367 2.00000 114 -7.4367 2.00000 115 -7.0809 2.00000 116 -7.0809 2.00000 117 -6.8713 2.00000 118 -6.8713 2.00000 119 -6.7028 2.00000 120 -6.7028 2.00000 121 -6.6700 2.00000 122 -6.6700 2.00000 123 -6.4341 2.00000 124 -6.4341 2.00000 125 -6.3043 2.00000 126 -6.3043 2.00000 127 -6.2024 2.00000 128 -6.2024 2.00000 129 -6.1475 2.00000 130 -6.1475 2.00000 131 -6.0100 2.00000 132 -6.0100 2.00000 133 -5.3189 2.00000 134 -5.3189 2.00000 135 -5.2416 2.00000 136 -5.2416 2.00000 137 -5.0108 2.00000 138 -5.0108 2.00000 139 -4.7886 2.00000 140 -4.7886 2.00000 141 -4.4752 2.00000 142 -4.4752 2.00000 143 -4.3233 2.00000 144 -4.3233 2.00000 145 -4.2522 2.00000 146 -4.2522 2.00000 147 -3.9268 2.00000 148 -3.9268 2.00000 149 -3.7628 2.00000 150 -3.7628 2.00000 151 -3.7101 2.00000 152 -3.7101 2.00000 153 -3.4856 2.00000 154 -3.4856 2.00000 155 -2.4129 2.00000 156 -2.4129 2.00000 157 -2.1906 2.00000 158 -2.1906 2.00000 159 -1.9280 2.00000 160 -1.9280 2.00000 161 -1.0965 0.00000 162 -1.0965 0.00000 163 0.4054 0.00000 164 0.4054 0.00000 165 1.2298 0.00000 166 1.2298 0.00000 167 1.5773 0.00000 168 1.5773 0.00000 169 1.8917 0.00000 170 1.8917 0.00000 171 2.1541 0.00000 172 2.1541 0.00000 173 2.4735 0.00000 174 2.4735 0.00000 175 2.6549 0.00000 176 2.6549 0.00000 177 2.9053 0.00000 178 2.9053 0.00000 179 3.0235 0.00000 180 3.0235 0.00000 181 3.1169 0.00000 182 3.1169 0.00000 183 3.2410 0.00000 184 3.2410 0.00000 185 3.4061 0.00000 186 3.4061 0.00000 187 3.6005 0.00000 188 3.6005 0.00000 189 3.7529 0.00000 190 3.7529 0.00000 191 3.9418 0.00000 192 3.9418 0.00000 193 4.2870 0.00000 194 4.2870 0.00000 195 4.4060 0.00000 196 4.4060 0.00000 197 4.4993 0.00000 198 4.4993 0.00000 199 4.6111 0.00000 200 4.6111 0.00000 201 4.7676 0.00000 202 4.7676 0.00000 203 4.9492 0.00000 204 4.9492 0.00000 205 5.0017 0.00000 206 5.0017 0.00000 207 5.1949 0.00000 208 5.1949 0.00000 209 5.2170 0.00000 210 5.2170 0.00000 211 5.4473 0.00000 212 5.4473 0.00000 213 5.5427 0.00000 214 5.5427 0.00000 215 5.6273 0.00000 216 5.6273 0.00000 217 5.7046 0.00000 218 5.7046 0.00000 219 5.8385 0.00000 220 5.8385 0.00000 221 5.9217 0.00000 222 5.9217 0.00000 223 5.9684 0.00000 224 5.9684 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5107 2.00000 2 -28.5103 2.00000 3 -26.3529 2.00000 4 -26.3505 2.00000 5 -25.6624 2.00000 6 -25.6478 2.00000 7 -25.5606 2.00000 8 -25.5522 2.00000 9 -25.2157 2.00000 10 -25.1936 2.00000 11 -25.0978 2.00000 12 -25.0858 2.00000 13 -24.6736 2.00000 14 -24.6728 2.00000 15 -24.4255 2.00000 16 -24.4225 2.00000 17 -24.4210 2.00000 18 -24.4127 2.00000 19 -24.1941 2.00000 20 -24.1929 2.00000 21 -24.0749 2.00000 22 -24.0695 2.00000 23 -23.3091 2.00000 24 -23.2948 2.00000 25 -23.1356 2.00000 26 -23.1332 2.00000 27 -22.1705 2.00000 28 -22.1660 2.00000 29 -21.8576 2.00000 30 -21.8469 2.00000 31 -21.5555 2.00000 32 -21.5241 2.00000 33 -21.2731 2.00000 34 -21.2181 2.00000 35 -20.3484 2.00000 36 -20.3173 2.00000 37 -20.2790 2.00000 38 -20.2771 2.00000 39 -20.0797 2.00000 40 -20.0285 2.00000 41 -14.7666 2.00000 42 -14.7202 2.00000 43 -14.2150 2.00000 44 -14.1973 2.00000 45 -13.7373 2.00000 46 -13.7214 2.00000 47 -13.4115 2.00000 48 -13.3580 2.00000 49 -13.0840 2.00000 50 -13.0438 2.00000 51 -12.8079 2.00000 52 -12.7362 2.00000 53 -12.5487 2.00000 54 -12.5389 2.00000 55 -11.8560 2.00000 56 -11.7704 2.00000 57 -11.6774 2.00000 58 -11.6498 2.00000 59 -11.4409 2.00000 60 -11.3195 2.00000 61 -11.2967 2.00000 62 -11.1345 2.00000 63 -10.9695 2.00000 64 -10.8736 2.00000 65 -10.8034 2.00000 66 -10.7915 2.00000 67 -10.7354 2.00000 68 -10.6596 2.00000 69 -10.5980 2.00000 70 -10.4479 2.00000 71 -10.2335 2.00000 72 -10.2209 2.00000 73 -10.0800 2.00000 74 -10.0781 2.00000 75 -10.0286 2.00000 76 -9.9871 2.00000 77 -9.9760 2.00000 78 -9.9343 2.00000 79 -9.7351 2.00000 80 -9.6791 2.00000 81 -9.6762 2.00000 82 -9.6735 2.00000 83 -9.5501 2.00000 84 -9.5304 2.00000 85 -9.0712 2.00000 86 -9.0152 2.00000 87 -8.7506 2.00000 88 -8.7375 2.00000 89 -8.6166 2.00000 90 -8.5565 2.00000 91 -8.3948 2.00000 92 -8.3695 2.00000 93 -8.2891 2.00000 94 -8.2769 2.00000 95 -8.1632 2.00000 96 -8.1602 2.00000 97 -8.1042 2.00000 98 -8.0888 2.00000 99 -8.0385 2.00000 100 -8.0364 2.00000 101 -7.9787 2.00000 102 -7.9666 2.00000 103 -7.8799 2.00000 104 -7.8445 2.00000 105 -7.7704 2.00000 106 -7.7462 2.00000 107 -7.6608 2.00000 108 -7.6545 2.00000 109 -7.5746 2.00000 110 -7.5535 2.00000 111 -7.5446 2.00000 112 -7.4588 2.00000 113 -7.4407 2.00000 114 -7.3924 2.00000 115 -7.1681 2.00000 116 -7.0304 2.00000 117 -6.9717 2.00000 118 -6.7572 2.00000 119 -6.7284 2.00000 120 -6.7150 2.00000 121 -6.6614 2.00000 122 -6.6420 2.00000 123 -6.4580 2.00000 124 -6.3782 2.00000 125 -6.3494 2.00000 126 -6.2742 2.00000 127 -6.2577 2.00000 128 -6.2168 2.00000 129 -6.1760 2.00000 130 -6.1621 2.00000 131 -6.0776 2.00000 132 -6.0651 2.00000 133 -5.4054 2.00000 134 -5.3227 2.00000 135 -5.2838 2.00000 136 -5.1835 2.00000 137 -5.0111 2.00000 138 -4.9402 2.00000 139 -4.8285 2.00000 140 -4.8248 2.00000 141 -4.5248 2.00000 142 -4.4159 2.00000 143 -4.3808 2.00000 144 -4.3251 2.00000 145 -4.2461 2.00000 146 -4.2267 2.00000 147 -3.9379 2.00000 148 -3.9226 2.00000 149 -3.8177 2.00000 150 -3.7322 2.00000 151 -3.7030 2.00000 152 -3.7012 2.00000 153 -3.4978 2.00000 154 -3.4459 2.00000 155 -2.4324 2.00000 156 -2.3942 2.00000 157 -2.2210 2.00000 158 -2.1482 2.00000 159 -1.9361 2.00000 160 -1.9191 2.00000 161 -0.9060 0.00000 162 -0.7535 0.00000 163 0.2060 0.00000 164 0.3142 0.00000 165 0.9167 0.00000 166 1.0817 0.00000 167 1.5485 0.00000 168 1.6876 0.00000 169 2.0578 0.00000 170 2.0986 0.00000 171 2.1145 0.00000 172 2.2988 0.00000 173 2.4853 0.00000 174 2.5535 0.00000 175 2.6503 0.00000 176 2.6802 0.00000 177 2.8447 0.00000 178 2.9227 0.00000 179 3.0010 0.00000 180 3.1205 0.00000 181 3.1500 0.00000 182 3.1705 0.00000 183 3.2503 0.00000 184 3.2655 0.00000 185 3.3464 0.00000 186 3.4342 0.00000 187 3.6020 0.00000 188 3.6299 0.00000 189 3.7128 0.00000 190 3.7262 0.00000 191 3.8926 0.00000 192 3.9235 0.00000 193 4.1724 0.00000 194 4.1786 0.00000 195 4.3372 0.00000 196 4.4017 0.00000 197 4.4889 0.00000 198 4.5007 0.00000 199 4.6642 0.00000 200 4.7002 0.00000 201 4.8031 0.00000 202 4.8447 0.00000 203 4.8606 0.00000 204 4.9802 0.00000 205 5.0105 0.00000 206 5.0192 0.00000 207 5.0613 0.00000 208 5.2018 0.00000 209 5.2621 0.00000 210 5.3570 0.00000 211 5.4141 0.00000 212 5.5031 0.00000 213 5.5921 0.00000 214 5.6060 0.00000 215 5.6584 0.00000 216 5.6642 0.00000 217 5.6943 0.00000 218 5.7366 0.00000 219 5.7811 0.00000 220 5.8421 0.00000 221 5.8868 0.00000 222 5.8877 0.00000 223 5.9422 0.00000 224 6.0179 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289146 Edisp (eV): -5.31280 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78711.87562 79104.12658-85621.80099 -394.36166 385.24519 323.16669 Hartree 83488.06886 83824.65096-77860.71987 -201.58743 188.01387 187.78890 E(xc) -1470.75954 -1470.16177 -1473.85822 -0.93011 1.03090 0.87689 Local ************************159116.79785 559.64229 -534.01637 -484.03572 n-local -843.00800 -835.66982 -857.00623 -3.03401 0.76669 1.06607 augment 207.14056 208.87376 220.02734 2.33039 -2.54914 -1.64744 Kinetic 6068.25669 6079.99307 6266.58396 38.55648 -38.20091 -28.23267 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70868 -6.44478 -5.83015 0.07716 -0.12840 -0.00910 ------------------------------------------------------------------------------------- Total 3.44793 1.23051 -3.06767 0.69310 0.16181 -1.02639 in kB 2.97626 1.06218 -2.64802 0.59829 0.13968 -0.88598 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.325E+01 0.155E+01 0.145E+03 -.268E+01 -.103E+01 -.146E+03 -.560E+00 -.540E+00 0.150E+01 0.900E-04 -.283E-03 0.130E-02 0.325E+01 0.155E+01 0.145E+03 -.268E+01 -.103E+01 -.146E+03 -.560E+00 -.540E+00 0.150E+01 0.900E-04 -.283E-03 0.130E-02 -.690E-01 0.633E+00 -.280E+03 -.168E+00 -.125E+01 0.279E+03 0.240E+00 0.640E+00 0.111E+01 0.980E-04 0.106E-03 -.136E-03 -.690E-01 0.633E+00 -.280E+03 -.168E+00 -.125E+01 0.279E+03 0.240E+00 0.640E+00 0.111E+01 0.980E-04 0.106E-03 -.136E-03 -.989E+01 -.678E+01 -.289E+03 0.851E+01 0.832E+01 0.283E+03 0.134E+01 -.154E+01 0.594E+01 -.132E-02 -.444E-03 -.494E-03 0.548E+01 0.307E+01 0.992E+03 -.668E+01 -.588E+01 -.998E+03 0.118E+01 0.281E+01 0.615E+01 0.496E-02 0.271E-02 0.381E-02 -.989E+01 -.678E+01 -.289E+03 0.851E+01 0.832E+01 0.283E+03 0.134E+01 -.154E+01 0.594E+01 -.132E-02 -.444E-03 -.494E-03 0.548E+01 0.307E+01 0.992E+03 -.668E+01 -.588E+01 -.998E+03 0.118E+01 0.281E+01 0.615E+01 0.496E-02 0.271E-02 0.381E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 -.361E-03 0.744E-03 0.432E-03 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 0.476E-02 -.542E-02 0.373E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 -.361E-03 0.744E-03 0.432E-03 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 0.476E-02 -.542E-02 0.373E-02 -.150E+02 -.894E+02 -.859E+03 0.168E+02 0.100E+03 0.889E+03 -.180E+01 -.109E+02 -.304E+02 0.155E-02 0.788E-03 -.932E-03 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.128E+04 -.303E+01 0.422E+02 0.330E+02 -.108E-02 0.776E-02 0.701E-02 -.150E+02 -.894E+02 -.859E+03 0.168E+02 0.100E+03 0.889E+03 -.180E+01 -.109E+02 -.304E+02 0.155E-02 0.788E-03 -.932E-03 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.128E+04 -.303E+01 0.422E+02 0.330E+02 -.108E-02 0.776E-02 0.701E-02 0.692E+01 -.202E+03 0.346E+02 -.923E+01 0.243E+03 -.654E+02 0.232E+01 -.409E+02 0.308E+02 0.926E-03 0.197E-03 0.186E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.131E+02 -.294E+02 -.331E-03 0.292E-02 -.204E-02 0.692E+01 -.202E+03 0.346E+02 -.923E+01 0.243E+03 -.654E+02 0.232E+01 -.409E+02 0.308E+02 0.926E-03 0.197E-03 0.186E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.131E+02 -.294E+02 -.331E-03 0.292E-02 -.204E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.266E+02 0.804E+01 -.143E-02 -.144E-02 -.772E-04 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 -.403E-02 -.144E-02 0.525E-03 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.228E+03 0.342E+02 0.266E+02 0.804E+01 -.143E-02 -.144E-02 -.772E-04 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 -.403E-02 -.144E-02 0.525E-03 -.489E+01 -.159E+02 0.195E+03 -.105E+02 0.970E+01 -.230E+03 0.155E+02 0.619E+01 0.347E+02 -.126E-02 -.209E-02 0.226E-02 0.159E+02 0.301E+02 0.595E+03 -.680E+01 -.414E+02 -.568E+03 -.909E+01 0.113E+02 -.265E+02 -.320E-03 0.940E-03 0.374E-02 -.489E+01 -.159E+02 0.195E+03 -.105E+02 0.970E+01 -.230E+03 0.155E+02 0.619E+01 0.347E+02 -.126E-02 -.209E-02 0.226E-02 0.159E+02 0.301E+02 0.595E+03 -.680E+01 -.414E+02 -.568E+03 -.909E+01 0.113E+02 -.265E+02 -.320E-03 0.940E-03 0.374E-02 -.376E+02 0.403E+02 0.940E+02 0.735E+02 -.498E+02 -.747E+02 -.358E+02 0.951E+01 -.193E+02 0.129E-02 0.909E-03 0.169E-02 0.446E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.709E+01 -.118E+02 -.959E-03 -.101E-02 0.385E-02 -.376E+02 0.403E+02 0.940E+02 0.735E+02 -.498E+02 -.747E+02 -.358E+02 0.951E+01 -.193E+02 0.129E-02 0.909E-03 0.169E-02 0.446E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.709E+01 -.118E+02 -.959E-03 -.101E-02 0.385E-02 0.553E+02 -.294E+02 0.170E+03 -.759E+02 0.385E+02 -.139E+03 0.206E+02 -.902E+01 -.312E+02 -.261E-02 0.346E-02 0.437E-02 -.580E+02 -.903E+01 0.521E+03 0.445E+02 -.417E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.120E-02 0.116E-02 0.109E-02 0.553E+02 -.294E+02 0.170E+03 -.759E+02 0.385E+02 -.139E+03 0.206E+02 -.902E+01 -.312E+02 -.261E-02 0.346E-02 0.437E-02 -.580E+02 -.903E+01 0.521E+03 0.445E+02 -.417E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.120E-02 0.116E-02 0.109E-02 0.329E+01 -.741E+01 -.755E+03 -.212E+02 0.880E+01 0.783E+03 0.179E+02 -.135E+01 -.280E+02 -.600E-03 -.620E-04 -.371E-03 0.319E+02 0.768E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.127E-02 -.789E-03 0.556E-03 0.329E+01 -.741E+01 -.755E+03 -.212E+02 0.880E+01 0.783E+03 0.179E+02 -.135E+01 -.280E+02 -.600E-03 -.620E-04 -.371E-03 0.319E+02 0.768E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.127E-02 -.789E-03 0.556E-03 0.266E+01 0.685E+00 -.787E+03 0.140E+02 0.191E+01 0.814E+03 -.166E+02 -.258E+01 -.268E+02 0.176E-02 0.127E-03 0.311E-03 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.665E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.670E-03 -.420E-03 -.100E-03 0.266E+01 0.685E+00 -.787E+03 0.140E+02 0.191E+01 0.814E+03 -.166E+02 -.258E+01 -.268E+02 0.176E-02 0.127E-03 0.311E-03 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.665E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.670E-03 -.420E-03 -.100E-03 -.304E+02 -.330E+02 -.110E+04 0.557E+02 0.381E+02 0.107E+04 -.253E+02 -.516E+01 0.334E+02 -.126E-03 0.813E-03 -.694E-03 0.643E+01 -.929E+01 -.394E+03 -.515E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.159E-02 -.126E-02 -.930E-04 -.304E+02 -.330E+02 -.110E+04 0.557E+02 0.381E+02 0.107E+04 -.253E+02 -.516E+01 0.334E+02 -.126E-03 0.813E-03 -.694E-03 0.643E+01 -.929E+01 -.394E+03 -.515E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.159E-02 -.126E-02 -.930E-04 0.934E+01 -.534E+02 -.245E+02 -.110E+02 0.599E+02 0.296E+02 0.169E+01 -.641E+01 -.509E+01 -.548E-04 -.196E-03 0.169E-03 0.139E+01 0.121E+02 0.173E+03 0.340E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.452E+01 -.694E-04 0.147E-03 0.847E-03 0.934E+01 -.534E+02 -.245E+02 -.110E+02 0.599E+02 0.296E+02 0.169E+01 -.641E+01 -.509E+01 -.548E-04 -.196E-03 0.169E-03 0.139E+01 0.121E+02 0.173E+03 0.340E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.452E+01 -.694E-04 0.147E-03 0.847E-03 -.500E+02 0.312E+02 -.380E+01 0.561E+02 -.356E+02 0.703E+01 -.619E+01 0.443E+01 -.321E+01 -.241E-03 -.164E-03 0.191E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.539E+01 -.504E+01 0.219E+01 0.324E-04 0.794E-04 0.531E-03 -.500E+02 0.312E+02 -.380E+01 0.561E+02 -.356E+02 0.703E+01 -.619E+01 0.443E+01 -.321E+01 -.241E-03 -.164E-03 0.191E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.539E+01 -.504E+01 0.219E+01 0.324E-04 0.794E-04 0.531E-03 0.566E+02 0.511E+02 0.558E+02 -.627E+02 -.562E+02 -.586E+02 0.610E+01 0.504E+01 0.275E+01 0.294E-03 0.324E-03 0.576E-03 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.278E+02 -.113E+03 -.605E+01 -.385E+01 -.275E+00 0.355E-04 0.104E-03 0.558E-03 0.566E+02 0.511E+02 0.558E+02 -.627E+02 -.562E+02 -.586E+02 0.610E+01 0.504E+01 0.275E+01 0.294E-03 0.324E-03 0.576E-03 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.278E+02 -.113E+03 -.605E+01 -.385E+01 -.275E+00 0.355E-04 0.104E-03 0.558E-03 0.250E+02 -.580E+02 0.227E+02 -.279E+02 0.653E+02 -.234E+02 0.289E+01 -.730E+01 0.646E+00 0.585E-04 -.685E-04 0.397E-03 -.879E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.580E+00 0.546E+01 0.476E+01 -.223E-03 -.790E-03 0.138E-03 0.250E+02 -.580E+02 0.227E+02 -.279E+02 0.653E+02 -.234E+02 0.289E+01 -.730E+01 0.646E+00 0.585E-04 -.685E-04 0.397E-03 -.879E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.580E+00 0.546E+01 0.476E+01 -.223E-03 -.790E-03 0.138E-03 -.680E+02 -.198E+02 0.744E+02 0.753E+02 0.212E+02 -.776E+02 -.722E+01 -.149E+01 0.313E+01 -.552E-03 0.227E-03 0.539E-03 0.126E+01 -.260E+01 0.162E+03 -.463E+01 0.314E+01 -.167E+03 0.340E+01 -.545E+00 0.469E+01 -.494E-03 0.112E-03 0.719E-04 -.680E+02 -.198E+02 0.744E+02 0.753E+02 0.212E+02 -.776E+02 -.722E+01 -.149E+01 0.313E+01 -.552E-03 0.227E-03 0.539E-03 0.126E+01 -.260E+01 0.162E+03 -.463E+01 0.314E+01 -.167E+03 0.340E+01 -.545E+00 0.469E+01 -.494E-03 0.112E-03 0.719E-04 0.298E+02 0.263E+02 0.822E+02 -.320E+02 -.302E+02 -.861E+02 0.218E+01 0.383E+01 0.384E+01 -.286E-04 0.604E-03 0.790E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 -.197E-03 -.217E-04 0.403E-03 0.298E+02 0.263E+02 0.822E+02 -.320E+02 -.302E+02 -.861E+02 0.218E+01 0.383E+01 0.384E+01 -.286E-04 0.604E-03 0.790E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 -.197E-03 -.217E-04 0.403E-03 0.290E+01 -.210E+02 -.402E+02 -.407E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 0.883E-04 -.394E-03 0.320E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.303E+00 0.721E+01 0.243E+01 0.216E-03 0.872E-04 0.496E-04 0.290E+01 -.210E+02 -.402E+02 -.407E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 0.883E-04 -.394E-03 0.320E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.303E+00 0.721E+01 0.243E+01 0.216E-03 0.872E-04 0.496E-04 -.495E+02 0.132E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.347E-03 0.271E-03 -.107E-04 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.631E+01 -.244E+01 0.315E+01 -.869E-04 -.126E-03 0.195E-03 -.495E+02 0.132E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.347E-03 0.271E-03 -.107E-04 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.631E+01 -.244E+01 0.315E+01 -.869E-04 -.126E-03 0.195E-03 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.867E-06 -.227E-04 -.784E-04 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 0.143E-03 -.115E-03 -.629E-05 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.867E-06 -.227E-04 -.784E-04 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 0.143E-03 -.115E-03 -.629E-05 -.320E+01 -.139E+02 -.489E+02 0.431E+01 0.177E+02 0.436E+02 -.113E+01 -.380E+01 0.521E+01 0.162E-03 0.319E-03 -.316E-03 -.129E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.547E-01 0.744E+01 0.216E+01 -.281E-04 -.824E-04 -.106E-03 -.320E+01 -.139E+02 -.489E+02 0.431E+01 0.177E+02 0.436E+02 -.113E+01 -.380E+01 0.521E+01 0.162E-03 0.319E-03 -.316E-03 -.129E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.547E-01 0.744E+01 0.216E+01 -.281E-04 -.824E-04 -.106E-03 0.604E+02 -.539E+02 -.210E+03 -.665E+02 0.593E+02 0.213E+03 0.612E+01 -.537E+01 -.223E+01 0.213E-04 -.174E-03 -.148E-04 0.386E+02 0.113E+02 -.416E+01 -.452E+02 -.130E+02 0.126E+00 0.665E+01 0.165E+01 0.399E+01 0.293E-03 -.951E-04 -.218E-04 0.604E+02 -.539E+02 -.210E+03 -.665E+02 0.593E+02 0.213E+03 0.612E+01 -.537E+01 -.223E+01 0.213E-04 -.174E-03 -.148E-04 0.386E+02 0.113E+02 -.416E+01 -.452E+02 -.130E+02 0.126E+00 0.665E+01 0.165E+01 0.399E+01 0.293E-03 -.951E-04 -.218E-04 -.117E+02 0.533E+02 -.245E+03 0.129E+02 -.591E+02 0.252E+03 -.119E+01 0.577E+01 -.607E+01 0.262E-03 0.619E-05 -.285E-03 -.331E+02 0.223E+02 -.639E+01 0.394E+02 -.250E+02 0.251E+01 -.633E+01 0.270E+01 0.384E+01 0.208E-03 -.163E-03 -.666E-04 -.117E+02 0.533E+02 -.245E+03 0.129E+02 -.591E+02 0.252E+03 -.119E+01 0.577E+01 -.607E+01 0.262E-03 0.619E-05 -.285E-03 -.331E+02 0.223E+02 -.639E+01 0.394E+02 -.250E+02 0.251E+01 -.633E+01 0.270E+01 0.384E+01 0.208E-03 -.163E-03 -.666E-04 ----------------------------------------------------------------------------------------------- -.261E+01 0.380E+02 0.149E+03 0.348E-12 0.213E-13 -.147E-11 0.260E+01 -.380E+02 -.150E+03 0.567E-02 0.157E-01 0.696E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22839 -0.12110 15.13503 0.013567 0.005397 -0.002901 3.37684 4.82919 15.13503 0.013567 0.005397 -0.002901 6.95271 9.13475 21.22742 0.001084 0.011160 0.003565 3.34747 4.18445 21.22742 0.001084 0.011160 0.003565 3.25531 8.19415 19.00994 -0.035502 -0.001345 0.002258 3.81111 1.50999 12.62299 -0.010281 0.008404 0.004063 6.86054 3.24385 19.00994 -0.035502 -0.001345 0.002258 0.20588 6.46028 12.62299 -0.010281 0.008404 0.004063 0.89388 2.45426 18.78848 0.004002 0.006798 0.000019 6.31638 7.39416 12.30389 -0.024091 0.010681 -0.002138 4.49912 7.40456 18.78848 0.004002 0.006798 0.000019 2.71115 2.44386 12.30389 -0.024091 0.010681 -0.002138 3.33831 8.74493 20.48034 0.006118 0.005854 -0.006153 3.89640 0.35157 11.76906 0.003237 -0.010176 0.002954 6.94355 3.79463 20.48034 0.006118 0.005854 -0.006153 0.29117 5.30187 11.76906 0.003237 -0.010176 0.002954 3.12074 9.33805 18.13739 0.008646 0.005379 0.000460 3.56853 0.99318 14.09522 0.000739 -0.020268 0.002206 6.72598 4.38775 18.13739 0.008646 0.005379 0.000460 -0.03671 5.94348 14.09522 0.000739 -0.020268 0.002206 2.09155 7.27700 18.95749 0.005504 -0.002354 0.004037 5.10980 2.27973 12.69717 0.053212 0.017661 0.008812 5.69678 2.32670 18.95749 0.005504 -0.002354 0.004037 1.50457 7.23003 12.69717 0.053212 0.017661 0.008812 1.12166 0.60293 16.57555 0.018954 -0.026216 -0.008824 5.42430 8.79497 14.20640 -0.011385 0.002073 -0.016553 4.72690 5.55322 16.57555 0.018954 -0.026216 -0.008824 1.81906 3.84467 14.20640 -0.011385 0.002073 -0.016553 1.84822 5.17995 16.63053 0.030035 0.042010 0.014334 4.89440 4.59546 13.88999 -0.000505 -0.010536 -0.001733 5.45345 0.22966 16.63053 0.030035 0.042010 0.014334 1.28916 9.54575 13.88999 -0.000505 -0.010536 -0.001733 0.52150 7.71094 15.87782 -0.007444 0.009942 0.030409 6.71094 1.88880 14.63084 -0.008222 0.014265 -0.012285 4.12674 2.76065 15.87782 -0.007444 0.009942 0.030409 3.10570 6.83910 14.63084 -0.008222 0.014265 -0.012285 1.27330 0.58180 20.65081 0.005042 0.022892 0.009070 1.26264 7.88848 22.00025 -0.005427 -0.003549 0.005141 4.87853 5.53209 20.65081 0.005042 0.022892 0.009070 4.86788 2.93819 22.00025 -0.005427 -0.003549 0.005141 1.77795 5.50618 20.77828 0.001348 0.006035 0.010785 1.84601 2.91236 21.97791 0.022296 -0.020914 0.007958 5.38318 0.55588 20.77828 0.001348 0.006035 0.010785 5.45125 7.86265 21.97791 0.022296 -0.020914 0.007958 3.44356 5.11291 23.15946 -0.003057 -0.004634 0.001546 3.31507 3.37732 19.40025 -0.010794 -0.007281 -0.002816 7.04880 0.16262 23.15946 -0.003057 -0.004634 0.001546 6.92030 8.32761 19.40025 -0.010794 -0.007281 -0.002816 0.93776 1.33972 17.18399 -0.004970 0.018071 0.013254 5.75178 8.26130 13.36964 0.002471 0.000414 0.006729 4.54299 6.29002 17.18399 -0.004970 0.018071 0.013254 2.14655 3.31100 13.36964 0.002471 0.000414 0.006729 1.85126 0.09088 16.97536 -0.014456 0.012246 -0.005494 4.73496 9.44772 13.91370 0.019563 -0.013516 0.004688 5.45650 5.04117 16.97536 -0.014456 0.012246 -0.005494 1.12972 4.49742 13.91370 0.019563 -0.013516 0.004688 1.12712 4.60913 16.30798 -0.032913 -0.033736 -0.015339 5.74593 5.12324 13.92077 0.000246 0.003653 -0.002106 4.73236 9.55943 16.30798 -0.032913 -0.033736 -0.015339 2.14069 0.17294 13.92077 0.000246 0.003653 -0.002106 1.46988 6.08976 16.53860 0.010606 -0.024935 0.004285 4.98844 3.83599 13.24249 0.000299 0.006248 0.002054 5.07511 1.13947 16.53860 0.010606 -0.024935 0.004285 1.38321 8.78628 13.24249 0.000299 0.006248 0.002054 1.40953 7.88963 15.48926 0.018881 0.001585 -0.009319 6.10377 1.99767 13.79293 0.009280 -0.012189 0.009727 5.01476 2.93933 15.48926 0.018881 0.001585 -0.009319 2.49853 6.94796 13.79293 0.009280 -0.012189 0.009727 0.16422 7.02899 15.17443 0.003282 -0.007055 -0.014818 0.32919 2.37462 14.42063 0.000621 -0.008966 0.007386 3.76946 2.07869 15.17443 0.003282 -0.007055 -0.014818 3.93443 7.32491 14.42063 0.000621 -0.008966 0.007386 1.11702 1.17569 19.85338 -0.002303 -0.005690 0.001479 1.23120 6.95068 21.67022 -0.003108 -0.002394 -0.001631 4.72226 6.12598 19.85338 -0.002303 -0.005690 0.001479 4.83643 2.00039 21.67022 -0.003108 -0.002394 -0.001631 2.09873 0.05908 20.45604 -0.001906 -0.009286 -0.007816 2.10438 8.20541 21.56614 -0.007304 -0.003258 -0.001825 5.70396 5.00938 20.45604 -0.001906 -0.009286 -0.007816 5.70962 3.25512 21.56614 -0.007304 -0.003258 -0.001825 0.96808 4.96406 20.55602 -0.016991 -0.007665 -0.010013 0.99873 3.21800 21.55895 -0.019330 -0.000800 -0.010622 4.57332 0.01376 20.55602 -0.016991 -0.007665 -0.010013 4.60397 8.16830 21.55895 -0.019330 -0.000800 -0.010622 1.94548 6.10404 19.96705 -0.000552 0.006259 -0.014227 1.84887 1.96417 21.68713 -0.005267 0.006016 0.012710 5.55071 1.15375 19.96705 -0.000552 0.006259 -0.014227 5.45410 6.91447 21.68713 -0.005267 0.006016 0.012710 2.73145 5.71435 23.43681 0.000824 0.007891 -0.012695 2.49283 3.16289 18.89952 0.002983 0.002086 -0.007105 6.33668 0.76405 23.43681 0.000824 0.007891 -0.012695 6.09807 8.11319 18.89952 0.002983 0.002086 -0.007105 -0.04910 -0.49003 23.87182 -0.010781 0.003048 0.001483 0.49816 7.98331 18.91516 -0.006251 0.000696 -0.005004 3.55613 4.46027 23.87182 -0.010781 0.003048 0.001483 4.10340 3.03301 18.91516 -0.006251 0.000696 -0.005004 ----------------------------------------------------------------------------------- total drift: 0.001094 0.005150 -0.000830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7775361617 eV energy without entropy= -504.7775361592 energy(sigma->0) = -504.77753616 d Force = 0.2936446E-03[-0.381E-04, 0.625E-03] d Energy = 0.3210185E-03-0.274E-04 d Force =-0.6595920E+01[-0.660E+01,-0.660E+01] d Ewald =-0.6595920E+01-0.272E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2131531E-03 (-0.1849456E-02) number of electron 320.0000009 magnetization augmentation part 24.2958811 magnetization free energy = -0.499464951901E+03 energy without entropy= -0.499464951899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3383607E-04 (-0.4507347E-04) number of electron 320.0000009 magnetization augmentation part 24.2957477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 0.8980 free energy = -0.499464985737E+03 energy without entropy= -0.499464985735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2632427E-05 (-0.1574604E-05) number of electron 320.0000009 magnetization augmentation part 24.2957477 magnetization free energy = -0.499464983105E+03 energy without entropy= -0.499464983102E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6362 2 -41.6362 3 -44.6000 4 -44.6000 5-100.0757 6 -96.0182 7-100.0757 8 -96.0182 9 -79.8487 10 -75.6793 11 -79.8487 12 -75.6793 13 -80.1750 14 -75.2881 15 -80.1750 16 -75.2881 17 -79.4057 18 -76.1681 19 -79.4057 20 -76.1681 21 -79.7559 22 -75.9248 23 -79.7559 24 -75.9248 25 -78.5527 26 -77.0822 27 -78.5527 28 -77.0822 29 -78.4010 30 -76.6482 31 -78.4010 32 -76.6482 33 -77.5490 34 -77.2816 35 -77.5490 36 -77.2816 37 -80.7465 38 -80.7428 39 -80.7465 40 -80.7428 41 -80.7042 42 -80.5524 43 -80.7042 44 -80.5524 45 -81.6543 46 -79.8903 47 -81.6543 48 -79.8903 49 -42.4900 50 -39.3753 51 -42.4900 52 -39.3753 53 -42.3318 54 -40.4976 55 -42.3318 56 -40.4976 57 -42.2953 58 -39.8272 59 -42.2953 60 -39.8272 61 -41.8365 62 -39.7594 63 -41.8365 64 -39.7594 65 -41.3795 66 -39.7085 67 -41.3795 68 -39.7085 69 -40.0235 70 -41.0016 71 -40.0235 72 -41.0016 73 -43.7508 74 -44.1843 75 -43.7508 76 -44.1843 77 -44.1099 78 -44.1308 79 -44.1099 80 -44.1308 81 -44.0363 82 -44.0895 83 -44.0363 84 -44.0895 85 -43.4494 86 -44.0264 87 -43.4494 88 -44.0264 89 -45.5160 90 -43.2809 91 -45.5160 92 -43.2809 93 -45.4749 94 -43.2339 95 -45.4749 96 -43.2339 E-fermi : -1.7113 XC(G=0): -4.2388 alpha+bet : -3.1374 Fermi energy: -1.7112987110 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5222 2.00000 2 -28.5043 2.00000 3 -26.3574 2.00000 4 -26.3482 2.00000 5 -25.7212 2.00000 6 -25.6263 2.00000 7 -25.5188 2.00000 8 -25.4385 2.00000 9 -25.4156 2.00000 10 -25.1875 2.00000 11 -25.0608 2.00000 12 -25.0149 2.00000 13 -24.6145 2.00000 14 -24.6070 2.00000 15 -24.4341 2.00000 16 -24.4120 2.00000 17 -24.3851 2.00000 18 -24.3653 2.00000 19 -24.3167 2.00000 20 -24.3056 2.00000 21 -24.1408 2.00000 22 -24.0364 2.00000 23 -23.3136 2.00000 24 -23.2898 2.00000 25 -23.1344 2.00000 26 -23.1328 2.00000 27 -22.1721 2.00000 28 -22.1721 2.00000 29 -21.8221 2.00000 30 -21.8135 2.00000 31 -21.6122 2.00000 32 -21.5288 2.00000 33 -21.3040 2.00000 34 -21.1924 2.00000 35 -20.3673 2.00000 36 -20.3069 2.00000 37 -20.2800 2.00000 38 -20.2491 2.00000 39 -20.0989 2.00000 40 -20.0222 2.00000 41 -14.8399 2.00000 42 -14.4441 2.00000 43 -14.2180 2.00000 44 -14.1949 2.00000 45 -13.8593 2.00000 46 -13.7325 2.00000 47 -13.4651 2.00000 48 -13.1340 2.00000 49 -12.9591 2.00000 50 -12.8438 2.00000 51 -12.8348 2.00000 52 -12.8049 2.00000 53 -12.5965 2.00000 54 -12.5661 2.00000 55 -12.0654 2.00000 56 -11.8512 2.00000 57 -11.7650 2.00000 58 -11.6269 2.00000 59 -11.5718 2.00000 60 -11.3343 2.00000 61 -11.3048 2.00000 62 -11.2195 2.00000 63 -11.0181 2.00000 64 -10.8321 2.00000 65 -10.8119 2.00000 66 -10.7278 2.00000 67 -10.6874 2.00000 68 -10.6809 2.00000 69 -10.5865 2.00000 70 -10.4645 2.00000 71 -10.4065 2.00000 72 -10.2259 2.00000 73 -10.1691 2.00000 74 -10.0530 2.00000 75 -10.0364 2.00000 76 -10.0148 2.00000 77 -9.9740 2.00000 78 -9.7775 2.00000 79 -9.7460 2.00000 80 -9.7439 2.00000 81 -9.7318 2.00000 82 -9.6135 2.00000 83 -9.6008 2.00000 84 -9.4856 2.00000 85 -9.1709 2.00000 86 -8.8768 2.00000 87 -8.7145 2.00000 88 -8.6911 2.00000 89 -8.5022 2.00000 90 -8.4879 2.00000 91 -8.4820 2.00000 92 -8.3530 2.00000 93 -8.3499 2.00000 94 -8.3195 2.00000 95 -8.2044 2.00000 96 -8.1489 2.00000 97 -8.0870 2.00000 98 -8.0739 2.00000 99 -7.9668 2.00000 100 -7.9658 2.00000 101 -7.9026 2.00000 102 -7.8984 2.00000 103 -7.8852 2.00000 104 -7.8337 2.00000 105 -7.8131 2.00000 106 -7.7996 2.00000 107 -7.7427 2.00000 108 -7.7369 2.00000 109 -7.7192 2.00000 110 -7.5189 2.00000 111 -7.5026 2.00000 112 -7.4662 2.00000 113 -7.4459 2.00000 114 -7.3093 2.00000 115 -7.1293 2.00000 116 -6.9350 2.00000 117 -6.8009 2.00000 118 -6.7754 2.00000 119 -6.7556 2.00000 120 -6.7057 2.00000 121 -6.7053 2.00000 122 -6.6726 2.00000 123 -6.4791 2.00000 124 -6.4787 2.00000 125 -6.3349 2.00000 126 -6.3201 2.00000 127 -6.2294 2.00000 128 -6.2239 2.00000 129 -6.1753 2.00000 130 -6.0433 2.00000 131 -6.0337 2.00000 132 -5.9737 2.00000 133 -5.3806 2.00000 134 -5.3057 2.00000 135 -5.3047 2.00000 136 -5.1964 2.00000 137 -5.0276 2.00000 138 -4.9653 2.00000 139 -4.8358 2.00000 140 -4.7536 2.00000 141 -4.4953 2.00000 142 -4.4768 2.00000 143 -4.4196 2.00000 144 -4.2783 2.00000 145 -4.2623 2.00000 146 -4.1438 2.00000 147 -3.9228 2.00000 148 -3.8976 2.00000 149 -3.7996 2.00000 150 -3.7895 2.00000 151 -3.6909 2.00000 152 -3.6697 2.00000 153 -3.5626 2.00000 154 -3.4228 2.00000 155 -2.4530 2.00000 156 -2.3903 2.00000 157 -2.2411 2.00000 158 -2.1381 2.00000 159 -1.9343 2.00000 160 -1.9089 2.00000 161 -1.5171 0.00000 162 -0.3085 0.00000 163 -0.0080 0.00000 164 0.3528 0.00000 165 1.0389 0.00000 166 1.2527 0.00000 167 1.4918 0.00000 168 1.8482 0.00000 169 1.9594 0.00000 170 1.9743 0.00000 171 1.9952 0.00000 172 2.2275 0.00000 173 2.4543 0.00000 174 2.5193 0.00000 175 2.6935 0.00000 176 2.7683 0.00000 177 2.8594 0.00000 178 2.9577 0.00000 179 2.9922 0.00000 180 3.0134 0.00000 181 3.0146 0.00000 182 3.1723 0.00000 183 3.1839 0.00000 184 3.2806 0.00000 185 3.3599 0.00000 186 3.4916 0.00000 187 3.5633 0.00000 188 3.7463 0.00000 189 3.7715 0.00000 190 3.7797 0.00000 191 3.8123 0.00000 192 3.9502 0.00000 193 4.1243 0.00000 194 4.1292 0.00000 195 4.1578 0.00000 196 4.2154 0.00000 197 4.2937 0.00000 198 4.4581 0.00000 199 4.5212 0.00000 200 4.6292 0.00000 201 4.7136 0.00000 202 4.9497 0.00000 203 4.9714 0.00000 204 5.0375 0.00000 205 5.1753 0.00000 206 5.2379 0.00000 207 5.2899 0.00000 208 5.2969 0.00000 209 5.3286 0.00000 210 5.3534 0.00000 211 5.4801 0.00000 212 5.5010 0.00000 213 5.5680 0.00000 214 5.5915 0.00000 215 5.6481 0.00000 216 5.6577 0.00000 217 5.7320 0.00000 218 5.7867 0.00000 219 5.8296 0.00000 220 5.8786 0.00000 221 5.9001 0.00000 222 5.9622 0.00000 223 5.9699 0.00000 224 6.0582 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5156 2.00000 2 -28.5066 2.00000 3 -26.3547 2.00000 4 -26.3501 2.00000 5 -25.7025 2.00000 6 -25.6570 2.00000 7 -25.4957 2.00000 8 -25.4572 2.00000 9 -25.3697 2.00000 10 -25.2560 2.00000 11 -25.0540 2.00000 12 -25.0320 2.00000 13 -24.6705 2.00000 14 -24.6580 2.00000 15 -24.4293 2.00000 16 -24.4270 2.00000 17 -24.4168 2.00000 18 -24.4145 2.00000 19 -24.2081 2.00000 20 -24.1754 2.00000 21 -24.1184 2.00000 22 -24.0400 2.00000 23 -23.3087 2.00000 24 -23.2967 2.00000 25 -23.1342 2.00000 26 -23.1334 2.00000 27 -22.1692 2.00000 28 -22.1689 2.00000 29 -21.8498 2.00000 30 -21.8485 2.00000 31 -21.5678 2.00000 32 -21.5255 2.00000 33 -21.2675 2.00000 34 -21.2149 2.00000 35 -20.3483 2.00000 36 -20.3124 2.00000 37 -20.2853 2.00000 38 -20.2753 2.00000 39 -20.0735 2.00000 40 -20.0354 2.00000 41 -14.8139 2.00000 42 -14.6377 2.00000 43 -14.2126 2.00000 44 -14.2006 2.00000 45 -13.8650 2.00000 46 -13.7855 2.00000 47 -13.3218 2.00000 48 -13.2679 2.00000 49 -13.0850 2.00000 50 -13.0218 2.00000 51 -12.7779 2.00000 52 -12.7483 2.00000 53 -12.5688 2.00000 54 -12.5030 2.00000 55 -11.9766 2.00000 56 -11.9224 2.00000 57 -11.5932 2.00000 58 -11.5182 2.00000 59 -11.4810 2.00000 60 -11.2823 2.00000 61 -11.2532 2.00000 62 -11.2235 2.00000 63 -10.9706 2.00000 64 -10.8540 2.00000 65 -10.8130 2.00000 66 -10.7621 2.00000 67 -10.7221 2.00000 68 -10.6409 2.00000 69 -10.5734 2.00000 70 -10.4816 2.00000 71 -10.2880 2.00000 72 -10.2143 2.00000 73 -10.1088 2.00000 74 -10.0700 2.00000 75 -10.0341 2.00000 76 -9.9927 2.00000 77 -9.9681 2.00000 78 -9.9638 2.00000 79 -9.7711 2.00000 80 -9.7535 2.00000 81 -9.6825 2.00000 82 -9.5786 2.00000 83 -9.5571 2.00000 84 -9.4571 2.00000 85 -9.1199 2.00000 86 -8.8789 2.00000 87 -8.8049 2.00000 88 -8.7105 2.00000 89 -8.5707 2.00000 90 -8.5472 2.00000 91 -8.3922 2.00000 92 -8.3626 2.00000 93 -8.3136 2.00000 94 -8.2812 2.00000 95 -8.2013 2.00000 96 -8.1189 2.00000 97 -8.0920 2.00000 98 -8.0774 2.00000 99 -8.0508 2.00000 100 -8.0298 2.00000 101 -8.0071 2.00000 102 -7.9697 2.00000 103 -7.9254 2.00000 104 -7.8223 2.00000 105 -7.8068 2.00000 106 -7.7548 2.00000 107 -7.7308 2.00000 108 -7.7005 2.00000 109 -7.6504 2.00000 110 -7.5254 2.00000 111 -7.4899 2.00000 112 -7.4821 2.00000 113 -7.4430 2.00000 114 -7.4346 2.00000 115 -7.0690 2.00000 116 -7.0270 2.00000 117 -6.8257 2.00000 118 -6.8120 2.00000 119 -6.7272 2.00000 120 -6.7087 2.00000 121 -6.6743 2.00000 122 -6.6258 2.00000 123 -6.4122 2.00000 124 -6.3978 2.00000 125 -6.3403 2.00000 126 -6.3288 2.00000 127 -6.2824 2.00000 128 -6.1985 2.00000 129 -6.1746 2.00000 130 -6.1587 2.00000 131 -6.0882 2.00000 132 -6.0646 2.00000 133 -5.3802 2.00000 134 -5.3463 2.00000 135 -5.2935 2.00000 136 -5.2081 2.00000 137 -5.0037 2.00000 138 -4.9672 2.00000 139 -4.8207 2.00000 140 -4.7865 2.00000 141 -4.4924 2.00000 142 -4.4877 2.00000 143 -4.3615 2.00000 144 -4.3062 2.00000 145 -4.2671 2.00000 146 -4.2203 2.00000 147 -3.9366 2.00000 148 -3.9294 2.00000 149 -3.7740 2.00000 150 -3.7613 2.00000 151 -3.6917 2.00000 152 -3.6909 2.00000 153 -3.5171 2.00000 154 -3.4476 2.00000 155 -2.4235 2.00000 156 -2.3938 2.00000 157 -2.2117 2.00000 158 -2.1608 2.00000 159 -1.9352 2.00000 160 -1.9232 2.00000 161 -1.1704 0.00000 162 -0.4584 0.00000 163 0.3370 0.00000 164 0.4216 0.00000 165 0.7587 0.00000 166 1.1561 0.00000 167 1.5191 0.00000 168 1.6107 0.00000 169 1.7915 0.00000 170 1.8582 0.00000 171 2.1888 0.00000 172 2.3473 0.00000 173 2.4652 0.00000 174 2.4868 0.00000 175 2.5965 0.00000 176 2.7333 0.00000 177 2.7720 0.00000 178 2.9295 0.00000 179 3.0725 0.00000 180 3.0937 0.00000 181 3.1443 0.00000 182 3.1604 0.00000 183 3.3037 0.00000 184 3.3779 0.00000 185 3.3860 0.00000 186 3.4895 0.00000 187 3.5337 0.00000 188 3.7102 0.00000 189 3.7753 0.00000 190 3.8342 0.00000 191 3.9030 0.00000 192 4.0502 0.00000 193 4.1868 0.00000 194 4.2326 0.00000 195 4.2804 0.00000 196 4.3717 0.00000 197 4.4690 0.00000 198 4.5206 0.00000 199 4.6264 0.00000 200 4.6485 0.00000 201 4.8108 0.00000 202 4.8181 0.00000 203 4.8879 0.00000 204 4.9907 0.00000 205 5.0138 0.00000 206 5.1212 0.00000 207 5.1373 0.00000 208 5.2142 0.00000 209 5.2970 0.00000 210 5.4151 0.00000 211 5.4247 0.00000 212 5.5113 0.00000 213 5.5370 0.00000 214 5.5537 0.00000 215 5.6443 0.00000 216 5.6512 0.00000 217 5.7533 0.00000 218 5.7902 0.00000 219 5.8128 0.00000 220 5.8460 0.00000 221 5.9130 0.00000 222 5.9363 0.00000 223 6.0136 0.00000 224 6.0268 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5133 2.00000 2 -28.5133 2.00000 3 -26.3527 2.00000 4 -26.3527 2.00000 5 -25.6681 2.00000 6 -25.6681 2.00000 7 -25.5371 2.00000 8 -25.5371 2.00000 9 -25.2175 2.00000 10 -25.2175 2.00000 11 -25.0746 2.00000 12 -25.0746 2.00000 13 -24.6091 2.00000 14 -24.6091 2.00000 15 -24.4231 2.00000 16 -24.4231 2.00000 17 -24.3749 2.00000 18 -24.3749 2.00000 19 -24.3120 2.00000 20 -24.3120 2.00000 21 -24.0839 2.00000 22 -24.0839 2.00000 23 -23.3022 2.00000 24 -23.3022 2.00000 25 -23.1337 2.00000 26 -23.1337 2.00000 27 -22.1721 2.00000 28 -22.1721 2.00000 29 -21.8193 2.00000 30 -21.8193 2.00000 31 -21.5682 2.00000 32 -21.5682 2.00000 33 -21.2526 2.00000 34 -21.2526 2.00000 35 -20.3328 2.00000 36 -20.3328 2.00000 37 -20.2639 2.00000 38 -20.2639 2.00000 39 -20.0617 2.00000 40 -20.0617 2.00000 41 -14.6942 2.00000 42 -14.6942 2.00000 43 -14.2068 2.00000 44 -14.2068 2.00000 45 -13.6224 2.00000 46 -13.6224 2.00000 47 -13.4345 2.00000 48 -13.4345 2.00000 49 -12.9054 2.00000 50 -12.9054 2.00000 51 -12.8193 2.00000 52 -12.8193 2.00000 53 -12.6215 2.00000 54 -12.6215 2.00000 55 -11.9094 2.00000 56 -11.9094 2.00000 57 -11.6373 2.00000 58 -11.6373 2.00000 59 -11.4796 2.00000 60 -11.4796 2.00000 61 -11.2862 2.00000 62 -11.2862 2.00000 63 -10.9021 2.00000 64 -10.9021 2.00000 65 -10.7697 2.00000 66 -10.7697 2.00000 67 -10.7410 2.00000 68 -10.7410 2.00000 69 -10.5721 2.00000 70 -10.5721 2.00000 71 -10.2857 2.00000 72 -10.2857 2.00000 73 -10.0881 2.00000 74 -10.0881 2.00000 75 -10.0207 2.00000 76 -10.0207 2.00000 77 -9.8342 2.00000 78 -9.8342 2.00000 79 -9.7217 2.00000 80 -9.7217 2.00000 81 -9.7018 2.00000 82 -9.7018 2.00000 83 -9.5721 2.00000 84 -9.5721 2.00000 85 -8.9906 2.00000 86 -8.9906 2.00000 87 -8.6999 2.00000 88 -8.6999 2.00000 89 -8.5108 2.00000 90 -8.5108 2.00000 91 -8.4454 2.00000 92 -8.4454 2.00000 93 -8.3268 2.00000 94 -8.3268 2.00000 95 -8.1455 2.00000 96 -8.1455 2.00000 97 -8.0797 2.00000 98 -8.0797 2.00000 99 -8.0140 2.00000 100 -8.0140 2.00000 101 -7.9424 2.00000 102 -7.9424 2.00000 103 -7.8423 2.00000 104 -7.8423 2.00000 105 -7.7512 2.00000 106 -7.7512 2.00000 107 -7.7269 2.00000 108 -7.7269 2.00000 109 -7.5571 2.00000 110 -7.5571 2.00000 111 -7.4770 2.00000 112 -7.4770 2.00000 113 -7.4374 2.00000 114 -7.4374 2.00000 115 -7.0811 2.00000 116 -7.0811 2.00000 117 -6.8714 2.00000 118 -6.8714 2.00000 119 -6.7031 2.00000 120 -6.7031 2.00000 121 -6.6692 2.00000 122 -6.6692 2.00000 123 -6.4343 2.00000 124 -6.4343 2.00000 125 -6.3044 2.00000 126 -6.3044 2.00000 127 -6.2029 2.00000 128 -6.2029 2.00000 129 -6.1473 2.00000 130 -6.1473 2.00000 131 -6.0106 2.00000 132 -6.0106 2.00000 133 -5.3197 2.00000 134 -5.3197 2.00000 135 -5.2419 2.00000 136 -5.2419 2.00000 137 -5.0114 2.00000 138 -5.0114 2.00000 139 -4.7886 2.00000 140 -4.7886 2.00000 141 -4.4751 2.00000 142 -4.4751 2.00000 143 -4.3233 2.00000 144 -4.3233 2.00000 145 -4.2522 2.00000 146 -4.2522 2.00000 147 -3.9264 2.00000 148 -3.9264 2.00000 149 -3.7627 2.00000 150 -3.7627 2.00000 151 -3.7101 2.00000 152 -3.7101 2.00000 153 -3.4855 2.00000 154 -3.4855 2.00000 155 -2.4133 2.00000 156 -2.4133 2.00000 157 -2.1892 2.00000 158 -2.1892 2.00000 159 -1.9274 2.00000 160 -1.9274 2.00000 161 -1.0968 0.00000 162 -1.0968 0.00000 163 0.4050 0.00000 164 0.4050 0.00000 165 1.2292 0.00000 166 1.2292 0.00000 167 1.5766 0.00000 168 1.5766 0.00000 169 1.8905 0.00000 170 1.8905 0.00000 171 2.1536 0.00000 172 2.1536 0.00000 173 2.4730 0.00000 174 2.4730 0.00000 175 2.6535 0.00000 176 2.6535 0.00000 177 2.9056 0.00000 178 2.9056 0.00000 179 3.0222 0.00000 180 3.0222 0.00000 181 3.1159 0.00000 182 3.1159 0.00000 183 3.2401 0.00000 184 3.2401 0.00000 185 3.4058 0.00000 186 3.4058 0.00000 187 3.5997 0.00000 188 3.5997 0.00000 189 3.7515 0.00000 190 3.7515 0.00000 191 3.9409 0.00000 192 3.9409 0.00000 193 4.2861 0.00000 194 4.2861 0.00000 195 4.4049 0.00000 196 4.4049 0.00000 197 4.4983 0.00000 198 4.4983 0.00000 199 4.6103 0.00000 200 4.6103 0.00000 201 4.7670 0.00000 202 4.7670 0.00000 203 4.9489 0.00000 204 4.9489 0.00000 205 5.0011 0.00000 206 5.0011 0.00000 207 5.1935 0.00000 208 5.1935 0.00000 209 5.2150 0.00000 210 5.2150 0.00000 211 5.4458 0.00000 212 5.4458 0.00000 213 5.5421 0.00000 214 5.5421 0.00000 215 5.6258 0.00000 216 5.6258 0.00000 217 5.7030 0.00000 218 5.7030 0.00000 219 5.8369 0.00000 220 5.8369 0.00000 221 5.9207 0.00000 222 5.9207 0.00000 223 5.9669 0.00000 224 5.9669 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5113 2.00000 2 -28.5109 2.00000 3 -26.3535 2.00000 4 -26.3511 2.00000 5 -25.6629 2.00000 6 -25.6482 2.00000 7 -25.5612 2.00000 8 -25.5526 2.00000 9 -25.2161 2.00000 10 -25.1939 2.00000 11 -25.0979 2.00000 12 -25.0860 2.00000 13 -24.6741 2.00000 14 -24.6729 2.00000 15 -24.4257 2.00000 16 -24.4228 2.00000 17 -24.4213 2.00000 18 -24.4130 2.00000 19 -24.1944 2.00000 20 -24.1939 2.00000 21 -24.0751 2.00000 22 -24.0705 2.00000 23 -23.3096 2.00000 24 -23.2953 2.00000 25 -23.1355 2.00000 26 -23.1330 2.00000 27 -22.1714 2.00000 28 -22.1668 2.00000 29 -21.8572 2.00000 30 -21.8466 2.00000 31 -21.5555 2.00000 32 -21.5240 2.00000 33 -21.2729 2.00000 34 -21.2179 2.00000 35 -20.3482 2.00000 36 -20.3170 2.00000 37 -20.2789 2.00000 38 -20.2773 2.00000 39 -20.0799 2.00000 40 -20.0288 2.00000 41 -14.7671 2.00000 42 -14.7203 2.00000 43 -14.2157 2.00000 44 -14.1980 2.00000 45 -13.7377 2.00000 46 -13.7216 2.00000 47 -13.4122 2.00000 48 -13.3579 2.00000 49 -13.0841 2.00000 50 -13.0439 2.00000 51 -12.8082 2.00000 52 -12.7364 2.00000 53 -12.5488 2.00000 54 -12.5389 2.00000 55 -11.8566 2.00000 56 -11.7709 2.00000 57 -11.6776 2.00000 58 -11.6500 2.00000 59 -11.4418 2.00000 60 -11.3198 2.00000 61 -11.2970 2.00000 62 -11.1349 2.00000 63 -10.9696 2.00000 64 -10.8734 2.00000 65 -10.8034 2.00000 66 -10.7913 2.00000 67 -10.7350 2.00000 68 -10.6601 2.00000 69 -10.5984 2.00000 70 -10.4483 2.00000 71 -10.2338 2.00000 72 -10.2213 2.00000 73 -10.0803 2.00000 74 -10.0786 2.00000 75 -10.0290 2.00000 76 -9.9869 2.00000 77 -9.9760 2.00000 78 -9.9347 2.00000 79 -9.7351 2.00000 80 -9.6799 2.00000 81 -9.6764 2.00000 82 -9.6734 2.00000 83 -9.5503 2.00000 84 -9.5302 2.00000 85 -9.0713 2.00000 86 -9.0153 2.00000 87 -8.7511 2.00000 88 -8.7379 2.00000 89 -8.6170 2.00000 90 -8.5569 2.00000 91 -8.3951 2.00000 92 -8.3701 2.00000 93 -8.2895 2.00000 94 -8.2773 2.00000 95 -8.1638 2.00000 96 -8.1605 2.00000 97 -8.1044 2.00000 98 -8.0893 2.00000 99 -8.0388 2.00000 100 -8.0369 2.00000 101 -7.9791 2.00000 102 -7.9669 2.00000 103 -7.8805 2.00000 104 -7.8447 2.00000 105 -7.7710 2.00000 106 -7.7468 2.00000 107 -7.6614 2.00000 108 -7.6547 2.00000 109 -7.5746 2.00000 110 -7.5537 2.00000 111 -7.5447 2.00000 112 -7.4591 2.00000 113 -7.4410 2.00000 114 -7.3930 2.00000 115 -7.1683 2.00000 116 -7.0307 2.00000 117 -6.9719 2.00000 118 -6.7572 2.00000 119 -6.7285 2.00000 120 -6.7149 2.00000 121 -6.6608 2.00000 122 -6.6418 2.00000 123 -6.4580 2.00000 124 -6.3786 2.00000 125 -6.3494 2.00000 126 -6.2743 2.00000 127 -6.2576 2.00000 128 -6.2171 2.00000 129 -6.1764 2.00000 130 -6.1622 2.00000 131 -6.0780 2.00000 132 -6.0657 2.00000 133 -5.4061 2.00000 134 -5.3235 2.00000 135 -5.2842 2.00000 136 -5.1839 2.00000 137 -5.0117 2.00000 138 -4.9409 2.00000 139 -4.8286 2.00000 140 -4.8248 2.00000 141 -4.5248 2.00000 142 -4.4159 2.00000 143 -4.3808 2.00000 144 -4.3252 2.00000 145 -4.2461 2.00000 146 -4.2266 2.00000 147 -3.9374 2.00000 148 -3.9222 2.00000 149 -3.8174 2.00000 150 -3.7320 2.00000 151 -3.7030 2.00000 152 -3.7014 2.00000 153 -3.4976 2.00000 154 -3.4459 2.00000 155 -2.4327 2.00000 156 -2.3944 2.00000 157 -2.2196 2.00000 158 -2.1469 2.00000 159 -1.9355 2.00000 160 -1.9186 2.00000 161 -0.9063 0.00000 162 -0.7539 0.00000 163 0.2058 0.00000 164 0.3140 0.00000 165 0.9162 0.00000 166 1.0809 0.00000 167 1.5479 0.00000 168 1.6874 0.00000 169 2.0566 0.00000 170 2.0975 0.00000 171 2.1148 0.00000 172 2.2976 0.00000 173 2.4854 0.00000 174 2.5523 0.00000 175 2.6486 0.00000 176 2.6791 0.00000 177 2.8437 0.00000 178 2.9212 0.00000 179 3.0003 0.00000 180 3.1200 0.00000 181 3.1488 0.00000 182 3.1699 0.00000 183 3.2487 0.00000 184 3.2649 0.00000 185 3.3454 0.00000 186 3.4326 0.00000 187 3.6006 0.00000 188 3.6286 0.00000 189 3.7112 0.00000 190 3.7251 0.00000 191 3.8911 0.00000 192 3.9220 0.00000 193 4.1716 0.00000 194 4.1772 0.00000 195 4.3363 0.00000 196 4.4007 0.00000 197 4.4877 0.00000 198 4.4995 0.00000 199 4.6636 0.00000 200 4.6996 0.00000 201 4.8029 0.00000 202 4.8435 0.00000 203 4.8605 0.00000 204 4.9797 0.00000 205 5.0100 0.00000 206 5.0185 0.00000 207 5.0611 0.00000 208 5.2014 0.00000 209 5.2612 0.00000 210 5.3567 0.00000 211 5.4136 0.00000 212 5.5019 0.00000 213 5.5918 0.00000 214 5.6057 0.00000 215 5.6578 0.00000 216 5.6637 0.00000 217 5.6939 0.00000 218 5.7354 0.00000 219 5.7803 0.00000 220 5.8412 0.00000 221 5.8857 0.00000 222 5.8872 0.00000 223 5.9412 0.00000 224 6.0176 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.003 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.015 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.001 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289146 Edisp (eV): -5.31281 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78713.32166 79105.77749-85623.35279 -394.02588 385.02481 323.26778 Hartree 83489.64973 83826.19754-77862.33032 -201.34984 187.88522 187.83296 E(xc) -1470.75963 -1470.16156 -1473.85724 -0.92949 1.03059 0.87699 Local ************************159119.98008 559.06327 -533.67845 -484.17567 n-local -842.99510 -835.65970 -856.99407 -3.02519 0.76549 1.06691 augment 207.13953 208.86986 220.02463 2.32885 -2.54763 -1.64805 Kinetic 6068.27842 6079.97969 6266.57761 38.50850 -38.17801 -28.24543 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70876 -6.44509 -5.83052 0.07724 -0.12837 -0.00901 ------------------------------------------------------------------------------------- Total 3.40786 1.24265 -3.04398 0.64745 0.17364 -1.03352 in kB 2.94167 1.07266 -2.62757 0.55888 0.14989 -0.89214 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 0.156E+01 0.145E+03 -.269E+01 -.103E+01 -.146E+03 -.564E+00 -.541E+00 0.150E+01 0.898E-04 -.328E-03 0.797E-03 0.327E+01 0.156E+01 0.145E+03 -.269E+01 -.103E+01 -.146E+03 -.564E+00 -.541E+00 0.150E+01 0.898E-04 -.328E-03 0.797E-03 -.688E-01 0.625E+00 -.280E+03 -.168E+00 -.125E+01 0.279E+03 0.239E+00 0.640E+00 0.111E+01 0.243E-03 0.265E-03 -.338E-03 -.688E-01 0.625E+00 -.280E+03 -.168E+00 -.125E+01 0.279E+03 0.239E+00 0.640E+00 0.111E+01 0.243E-03 0.265E-03 -.338E-03 -.974E+01 -.674E+01 -.289E+03 0.838E+01 0.828E+01 0.283E+03 0.133E+01 -.154E+01 0.594E+01 -.384E-02 -.107E-02 -.308E-03 0.542E+01 0.288E+01 0.992E+03 -.663E+01 -.571E+01 -.998E+03 0.120E+01 0.283E+01 0.615E+01 -.150E-02 0.318E-02 0.210E-02 -.974E+01 -.674E+01 -.289E+03 0.838E+01 0.828E+01 0.283E+03 0.133E+01 -.154E+01 0.594E+01 -.384E-02 -.107E-02 -.308E-03 0.542E+01 0.288E+01 0.992E+03 -.663E+01 -.571E+01 -.998E+03 0.120E+01 0.283E+01 0.615E+01 -.150E-02 0.318E-02 0.210E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 0.173E-02 -.685E-02 -.176E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.354E-02 0.490E-03 0.253E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 0.173E-02 -.685E-02 -.176E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.354E-02 0.490E-03 0.253E-02 -.149E+02 -.894E+02 -.859E+03 0.168E+02 0.100E+03 0.889E+03 -.182E+01 -.109E+02 -.304E+02 -.293E-02 0.135E-02 0.138E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.128E+04 -.302E+01 0.422E+02 0.330E+02 -.274E-02 -.551E-02 -.610E-02 -.149E+02 -.894E+02 -.859E+03 0.168E+02 0.100E+03 0.889E+03 -.182E+01 -.109E+02 -.304E+02 -.293E-02 0.135E-02 0.138E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.128E+04 -.302E+01 0.422E+02 0.330E+02 -.274E-02 -.551E-02 -.610E-02 0.692E+01 -.202E+03 0.346E+02 -.920E+01 0.243E+03 -.654E+02 0.230E+01 -.409E+02 0.308E+02 -.235E-02 -.135E-02 -.654E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.131E+02 -.294E+02 -.496E-02 0.547E-02 0.912E-02 0.692E+01 -.202E+03 0.346E+02 -.920E+01 0.243E+03 -.654E+02 0.230E+01 -.409E+02 0.308E+02 -.235E-02 -.135E-02 -.654E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.131E+02 -.294E+02 -.496E-02 0.547E-02 0.912E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.381E-02 0.471E-02 0.832E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.152E-01 0.259E-04 0.107E-02 0.175E+03 0.145E+03 -.236E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.381E-02 0.471E-02 0.832E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.152E-01 0.259E-04 0.107E-02 -.488E+01 -.159E+02 0.195E+03 -.105E+02 0.975E+01 -.230E+03 0.154E+02 0.618E+01 0.347E+02 -.856E-02 0.161E-02 0.490E-02 0.158E+02 0.301E+02 0.595E+03 -.679E+01 -.414E+02 -.568E+03 -.908E+01 0.113E+02 -.265E+02 -.127E-02 0.167E-02 0.315E-02 -.488E+01 -.159E+02 0.195E+03 -.105E+02 0.975E+01 -.230E+03 0.154E+02 0.618E+01 0.347E+02 -.856E-02 0.161E-02 0.490E-02 0.158E+02 0.301E+02 0.595E+03 -.679E+01 -.414E+02 -.568E+03 -.908E+01 0.113E+02 -.265E+02 -.127E-02 0.167E-02 0.315E-02 -.376E+02 0.404E+02 0.940E+02 0.735E+02 -.499E+02 -.747E+02 -.358E+02 0.952E+01 -.193E+02 -.347E-02 0.208E-02 -.429E-02 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.709E+01 -.118E+02 -.374E-02 0.678E-03 0.476E-02 -.376E+02 0.404E+02 0.940E+02 0.735E+02 -.499E+02 -.747E+02 -.358E+02 0.952E+01 -.193E+02 -.347E-02 0.208E-02 -.429E-02 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.709E+01 -.118E+02 -.374E-02 0.678E-03 0.476E-02 0.553E+02 -.295E+02 0.170E+03 -.759E+02 0.385E+02 -.139E+03 0.206E+02 -.902E+01 -.312E+02 -.397E-02 0.331E-02 -.124E-02 -.580E+02 -.903E+01 0.521E+03 0.445E+02 -.416E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.170E-02 0.682E-03 -.165E-02 0.553E+02 -.295E+02 0.170E+03 -.759E+02 0.385E+02 -.139E+03 0.206E+02 -.902E+01 -.312E+02 -.397E-02 0.331E-02 -.124E-02 -.580E+02 -.903E+01 0.521E+03 0.445E+02 -.416E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.170E-02 0.682E-03 -.165E-02 0.327E+01 -.739E+01 -.755E+03 -.211E+02 0.878E+01 0.783E+03 0.179E+02 -.135E+01 -.280E+02 -.319E-03 -.545E-02 -.447E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.758E-02 0.778E-03 0.130E-02 0.327E+01 -.739E+01 -.755E+03 -.211E+02 0.878E+01 0.783E+03 0.179E+02 -.135E+01 -.280E+02 -.319E-03 -.545E-02 -.447E-02 0.319E+02 0.767E+01 -.108E+04 -.526E+02 0.885E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.758E-02 0.778E-03 0.130E-02 0.264E+01 0.673E+00 -.787E+03 0.140E+02 0.193E+01 0.814E+03 -.166E+02 -.258E+01 -.268E+02 0.801E-02 0.984E-03 0.804E-03 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.667E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.139E-03 0.134E-02 -.341E-03 0.264E+01 0.673E+00 -.787E+03 0.140E+02 0.193E+01 0.814E+03 -.166E+02 -.258E+01 -.268E+02 0.801E-02 0.984E-03 0.804E-03 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.667E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.139E-03 0.134E-02 -.341E-03 -.304E+02 -.330E+02 -.110E+04 0.558E+02 0.381E+02 0.107E+04 -.254E+02 -.513E+01 0.334E+02 0.258E-02 0.459E-03 0.788E-03 0.639E+01 -.930E+01 -.394E+03 -.512E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.850E-02 -.177E-02 0.106E-02 -.304E+02 -.330E+02 -.110E+04 0.558E+02 0.381E+02 0.107E+04 -.254E+02 -.513E+01 0.334E+02 0.258E-02 0.459E-03 0.788E-03 0.639E+01 -.930E+01 -.394E+03 -.512E+01 0.250E+02 0.419E+03 -.129E+01 -.157E+02 -.244E+02 0.850E-02 -.177E-02 0.106E-02 0.935E+01 -.534E+02 -.245E+02 -.110E+02 0.599E+02 0.296E+02 0.169E+01 -.641E+01 -.508E+01 -.289E-03 -.383E-03 0.171E-03 0.138E+01 0.121E+02 0.173E+03 0.348E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.452E+01 0.569E-05 -.210E-03 0.127E-03 0.935E+01 -.534E+02 -.245E+02 -.110E+02 0.599E+02 0.296E+02 0.169E+01 -.641E+01 -.508E+01 -.289E-03 -.383E-03 0.171E-03 0.138E+01 0.121E+02 0.173E+03 0.348E+00 -.150E+02 -.178E+03 -.173E+01 0.288E+01 0.452E+01 0.569E-05 -.210E-03 0.127E-03 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.705E+01 -.619E+01 0.443E+01 -.322E+01 -.238E-03 -.280E-03 0.426E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.128E-03 -.212E-03 0.645E-03 -.500E+02 0.312E+02 -.382E+01 0.562E+02 -.356E+02 0.705E+01 -.619E+01 0.443E+01 -.322E+01 -.238E-03 -.280E-03 0.426E-03 0.409E+02 -.234E+02 0.135E+03 -.463E+02 0.284E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.128E-03 -.212E-03 0.645E-03 0.566E+02 0.511E+02 0.558E+02 -.627E+02 -.561E+02 -.586E+02 0.609E+01 0.503E+01 0.275E+01 -.798E-04 0.521E-03 -.193E-04 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.278E+02 -.113E+03 -.605E+01 -.385E+01 -.276E+00 -.143E-03 0.275E-03 0.709E-03 0.566E+02 0.511E+02 0.558E+02 -.627E+02 -.561E+02 -.586E+02 0.609E+01 0.503E+01 0.275E+01 -.798E-04 0.521E-03 -.193E-04 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.278E+02 -.113E+03 -.605E+01 -.385E+01 -.276E+00 -.143E-03 0.275E-03 0.709E-03 0.250E+02 -.581E+02 0.227E+02 -.279E+02 0.654E+02 -.234E+02 0.289E+01 -.731E+01 0.646E+00 -.138E-03 0.174E-03 0.320E-04 -.879E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.581E+00 0.546E+01 0.477E+01 -.695E-03 0.198E-03 0.544E-03 0.250E+02 -.581E+02 0.227E+02 -.279E+02 0.654E+02 -.234E+02 0.289E+01 -.731E+01 0.646E+00 -.138E-03 0.174E-03 0.320E-04 -.879E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.581E+00 0.546E+01 0.477E+01 -.695E-03 0.198E-03 0.544E-03 -.680E+02 -.198E+02 0.744E+02 0.752E+02 0.212E+02 -.775E+02 -.722E+01 -.149E+01 0.313E+01 -.513E-03 0.215E-03 0.208E-03 0.124E+01 -.260E+01 0.162E+03 -.461E+01 0.314E+01 -.167E+03 0.340E+01 -.545E+00 0.469E+01 0.264E-03 -.165E-03 0.956E-03 -.680E+02 -.198E+02 0.744E+02 0.752E+02 0.212E+02 -.775E+02 -.722E+01 -.149E+01 0.313E+01 -.513E-03 0.215E-03 0.208E-03 0.124E+01 -.260E+01 0.162E+03 -.461E+01 0.314E+01 -.167E+03 0.340E+01 -.545E+00 0.469E+01 0.264E-03 -.165E-03 0.956E-03 0.298E+02 0.264E+02 0.822E+02 -.320E+02 -.302E+02 -.861E+02 0.218E+01 0.383E+01 0.385E+01 -.333E-03 0.152E-03 0.196E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 0.185E-03 0.176E-03 0.687E-04 0.298E+02 0.264E+02 0.822E+02 -.320E+02 -.302E+02 -.861E+02 0.218E+01 0.383E+01 0.385E+01 -.333E-03 0.152E-03 0.196E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 0.185E-03 0.176E-03 0.687E-04 0.291E+01 -.210E+02 -.402E+02 -.408E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 -.441E-04 -.380E-03 -.411E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.303E+00 0.721E+01 0.243E+01 0.700E-03 0.633E-04 -.315E-04 0.291E+01 -.210E+02 -.402E+02 -.408E+01 0.253E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 -.441E-04 -.380E-03 -.411E-03 0.157E+02 0.629E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.303E+00 0.721E+01 0.243E+01 0.700E-03 0.633E-04 -.315E-04 -.495E+02 0.132E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.229E-03 -.347E-03 -.323E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.631E+01 -.244E+01 0.315E+01 0.146E-03 -.860E-04 0.311E-04 -.495E+02 0.132E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.137E+01 -.229E-03 -.347E-03 -.323E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.146E+03 -.631E+01 -.244E+01 0.315E+01 0.146E-03 -.860E-04 0.311E-04 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.106E-03 -.246E-04 0.737E-04 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 -.872E-04 -.317E-04 0.145E-05 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.106E-03 -.246E-04 0.737E-04 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 -.872E-04 -.317E-04 0.145E-05 -.321E+01 -.139E+02 -.489E+02 0.431E+01 0.177E+02 0.436E+02 -.113E+01 -.380E+01 0.520E+01 0.580E-03 0.116E-03 0.249E-03 -.129E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.534E-01 0.744E+01 0.216E+01 0.960E-05 -.614E-04 -.209E-04 -.321E+01 -.139E+02 -.489E+02 0.431E+01 0.177E+02 0.436E+02 -.113E+01 -.380E+01 0.520E+01 0.580E-03 0.116E-03 0.249E-03 -.129E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.534E-01 0.744E+01 0.216E+01 0.960E-05 -.614E-04 -.209E-04 0.603E+02 -.540E+02 -.210E+03 -.664E+02 0.593E+02 0.213E+03 0.612E+01 -.538E+01 -.222E+01 0.721E-04 -.107E-03 0.126E-03 0.386E+02 0.113E+02 -.415E+01 -.452E+02 -.130E+02 0.107E+00 0.665E+01 0.165E+01 0.400E+01 0.341E-03 -.388E-03 -.154E-03 0.603E+02 -.540E+02 -.210E+03 -.664E+02 0.593E+02 0.213E+03 0.612E+01 -.538E+01 -.222E+01 0.721E-04 -.107E-03 0.126E-03 0.386E+02 0.113E+02 -.415E+01 -.452E+02 -.130E+02 0.107E+00 0.665E+01 0.165E+01 0.400E+01 0.341E-03 -.388E-03 -.154E-03 -.117E+02 0.533E+02 -.245E+03 0.129E+02 -.591E+02 0.252E+03 -.118E+01 0.577E+01 -.607E+01 0.447E-03 0.443E-04 -.238E-03 -.331E+02 0.223E+02 -.639E+01 0.394E+02 -.250E+02 0.252E+01 -.633E+01 0.270E+01 0.384E+01 0.241E-03 0.220E-03 0.219E-03 -.117E+02 0.533E+02 -.245E+03 0.129E+02 -.591E+02 0.252E+03 -.118E+01 0.577E+01 -.607E+01 0.447E-03 0.443E-04 -.238E-03 -.331E+02 0.223E+02 -.639E+01 0.394E+02 -.250E+02 0.252E+01 -.633E+01 0.270E+01 0.384E+01 0.241E-03 0.220E-03 0.219E-03 ----------------------------------------------------------------------------------------------- -.245E+01 0.378E+02 0.149E+03 -.639E-13 -.224E-12 0.600E-12 0.250E+01 -.378E+02 -.150E+03 -.539E-01 0.125E-01 0.341E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22799 -0.12121 15.13510 0.011174 0.005432 -0.003393 3.37725 4.82909 15.13510 0.011174 0.005432 -0.003393 6.95262 9.13489 21.22740 -0.000143 0.010455 0.003280 3.34739 4.18460 21.22740 -0.000143 0.010455 0.003280 3.25493 8.19411 19.00994 -0.024911 0.000112 0.001200 3.81139 1.51017 12.62308 -0.009821 0.005672 0.002412 6.86017 3.24382 19.00994 -0.024911 0.000112 0.001200 0.20615 6.46046 12.62308 -0.009821 0.005672 0.002412 0.89373 2.45451 18.78854 0.000939 0.005063 -0.000613 6.31659 7.39419 12.30386 -0.021141 0.013641 -0.000927 4.49896 7.40480 18.78854 0.000939 0.005063 -0.000613 2.71135 2.44390 12.30386 -0.021141 0.013641 -0.000927 3.33830 8.74483 20.48028 0.001297 0.005533 -0.004173 3.89654 0.35177 11.76929 0.005411 -0.013569 -0.002129 6.94354 3.79454 20.48028 0.001297 0.005533 -0.004173 0.29130 5.30207 11.76929 0.005411 -0.013569 -0.002129 3.12075 9.33811 18.13746 0.004578 0.004817 0.000630 3.56875 0.99300 14.09505 0.002431 -0.016924 0.006120 6.72598 4.38782 18.13746 0.004578 0.004817 0.000630 -0.03649 5.94330 14.09505 0.002431 -0.016924 0.006120 2.09132 7.27681 18.95743 0.002875 -0.001738 0.003084 5.11036 2.27968 12.69719 0.048427 0.016332 0.009694 5.69656 2.32651 18.95743 0.002875 -0.001738 0.003084 1.50512 7.22997 12.69719 0.048427 0.016332 0.009694 1.12193 0.60296 16.57543 0.014001 -0.015172 -0.006457 5.42443 8.79487 14.20643 -0.008091 0.001150 -0.014069 4.72717 5.55326 16.57543 0.014001 -0.015172 -0.006457 1.81919 3.84458 14.20643 -0.008091 0.001150 -0.014069 1.84832 5.17975 16.63071 0.022029 0.024519 0.010662 4.89456 4.59548 13.88992 0.001719 -0.006887 0.000005 5.45356 0.22945 16.63071 0.022029 0.024519 0.010662 1.28933 9.54578 13.88992 0.001719 -0.006887 0.000005 0.52167 7.71080 15.87792 -0.003101 0.011658 0.030192 6.71104 1.88873 14.63108 -0.006256 0.014394 -0.012010 4.12690 2.76051 15.87792 -0.003101 0.011658 0.030192 3.10580 6.83902 14.63108 -0.006256 0.014394 -0.012010 1.27328 0.58196 20.65096 0.005140 0.022133 0.008271 1.26235 7.88845 22.00011 -0.008099 -0.004797 0.004489 4.87852 5.53225 20.65096 0.005140 0.022133 0.008271 4.86758 2.93815 22.00011 -0.008099 -0.004797 0.004489 1.77764 5.50618 20.77821 -0.000641 0.005914 0.009272 1.84595 2.91236 21.97793 0.018384 -0.016536 0.007583 5.38287 0.55589 20.77821 -0.000641 0.005914 0.009272 5.45118 7.86265 21.97793 0.018384 -0.016536 0.007583 3.44341 5.11293 23.15937 -0.003548 -0.004126 0.000920 3.31484 3.37744 19.40019 -0.008341 -0.006830 -0.004067 7.04865 0.16264 23.15937 -0.003548 -0.004126 0.000920 6.92008 8.32773 19.40019 -0.008341 -0.006830 -0.004067 0.93777 1.33981 17.18401 -0.003549 0.012515 0.008412 5.75197 8.26133 13.36963 0.002726 -0.000114 0.006367 4.54301 6.29010 17.18401 -0.003549 0.012515 0.008412 2.14674 3.31104 13.36963 0.002726 -0.000114 0.006367 1.85138 0.09107 16.97535 -0.009005 0.008562 -0.002647 4.73523 9.44770 13.91370 0.018066 -0.012118 0.004004 5.45662 5.04137 16.97535 -0.009005 0.008562 -0.002647 1.13000 4.49740 13.91370 0.018066 -0.012118 0.004004 1.12722 4.60875 16.30763 -0.022117 -0.025737 -0.010722 5.74611 5.12336 13.92083 -0.000909 0.002053 -0.003278 4.73245 9.55904 16.30763 -0.022117 -0.025737 -0.010722 2.14088 0.17307 13.92083 -0.000909 0.002053 -0.003278 1.46989 6.08933 16.53887 0.008497 -0.018516 0.003638 4.98867 3.83602 13.24251 0.001561 0.005116 0.000453 5.07512 1.13904 16.53887 0.008497 -0.018516 0.003638 1.38344 8.78632 13.24251 0.001561 0.005116 0.000453 1.40988 7.88939 15.48958 0.016735 0.000958 -0.008260 6.10391 1.99758 13.79301 0.009939 -0.012321 0.011071 5.01511 2.93910 15.48958 0.016735 0.000958 -0.008260 2.49867 6.94788 13.79301 0.009939 -0.012321 0.011071 0.16458 7.02893 15.17455 0.001768 -0.008616 -0.016121 0.32935 2.37452 14.42080 -0.000777 -0.009661 0.008050 3.76982 2.07863 15.17455 0.001768 -0.008616 -0.016121 3.93458 7.32481 14.42080 -0.000777 -0.009661 0.008050 1.11689 1.17583 19.85351 -0.002100 -0.005280 0.001494 1.23086 6.95062 21.67014 -0.003297 -0.001900 -0.001648 4.72212 6.12612 19.85351 -0.002100 -0.005280 0.001494 4.83609 2.00032 21.67014 -0.003297 -0.001900 -0.001648 2.09862 0.05913 20.45597 -0.002445 -0.008422 -0.007003 2.10395 8.20532 21.56584 -0.004727 -0.002215 -0.002046 5.70385 5.00942 20.45597 -0.002445 -0.008422 -0.007003 5.70919 3.25502 21.56584 -0.004727 -0.002215 -0.002046 0.96779 4.96396 20.55598 -0.015834 -0.007095 -0.010086 0.99858 3.21808 21.55905 -0.016640 -0.001567 -0.009595 4.57302 0.01367 20.55598 -0.015834 -0.007095 -0.010086 4.60381 8.16838 21.55905 -0.016640 -0.001567 -0.009595 1.94521 6.10396 19.96687 -0.001113 0.005406 -0.012751 1.84863 1.96423 21.68716 -0.004507 0.003561 0.011966 5.55044 1.15366 19.96687 -0.001113 0.005406 -0.012751 5.45386 6.91453 21.68716 -0.004507 0.003561 0.011966 2.73158 5.71487 23.43631 0.000645 0.008086 -0.012313 2.49270 3.16303 18.89934 0.001634 0.002490 -0.006901 6.33681 0.76458 23.43631 0.000645 0.008086 -0.012313 6.09794 8.11333 18.89934 0.001634 0.002490 -0.006901 -0.04990 -0.48993 23.87190 -0.010791 0.003017 0.001642 0.49797 7.98337 18.91509 -0.008075 0.001553 -0.003698 3.55534 4.46037 23.87190 -0.010791 0.003017 0.001642 4.10321 3.03307 18.91509 -0.008075 0.001553 -0.003698 ----------------------------------------------------------------------------------- total drift: -0.004991 -0.002056 -0.003116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7777904098 eV energy without entropy= -504.7777904072 energy(sigma->0) = -504.77779041 d Force = 0.2476509E-03[ 0.232E-03, 0.264E-03] d Energy = 0.2542481E-03-0.660E-05 d Force =-0.1545181E+01[-0.155E+01,-0.155E+01] d Ewald =-0.1545181E+01-0.585E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000254 1 .order -0.000248 -0.000264 -0.000232 (g-gl).g = 0.229E-02 g.g = 0.221E-02 gl.gl = 0.152E-02 g(Force) = 0.221E-02 g(Stress)= 0.000E+00 ortho =-0.667E-04 gamma = 1.51356 trial = 0.12526 opt step = 0.50105 (harmonic = 1.02913) maximal distance =0.00221446 next E = -504.778619 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1980524E-03 (-0.1658122E-01) number of electron 320.0000009 magnetization augmentation part 24.2955352 magnetization free energy = -0.499465183790E+03 energy without entropy= -0.499465183787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2804864E-03 (-0.3834444E-03) number of electron 320.0000009 magnetization augmentation part 24.2953073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 0.8859 free energy = -0.499465464276E+03 energy without entropy= -0.499465464274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2228592E-04 (-0.1291940E-04) number of electron 320.0000009 magnetization augmentation part 24.2955089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 0.9191 1.6303 free energy = -0.499465441990E+03 energy without entropy= -0.499465441988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2552399E-05 (-0.7177900E-05) number of electron 320.0000009 magnetization augmentation part 24.2955089 magnetization free energy = -0.499465439438E+03 energy without entropy= -0.499465439435E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6375 2 -41.6375 3 -44.6012 4 -44.6012 5-100.0765 6 -96.0171 7-100.0765 8 -96.0171 9 -79.8467 10 -75.6811 11 -79.8467 12 -75.6811 13 -80.1761 14 -75.2860 15 -80.1761 16 -75.2860 17 -79.4061 18 -76.1691 19 -79.4061 20 -76.1691 21 -79.7603 22 -75.9229 23 -79.7603 24 -75.9229 25 -78.5547 26 -77.0823 27 -78.5547 28 -77.0823 29 -78.4011 30 -76.6486 31 -78.4011 32 -76.6486 33 -77.5522 34 -77.2799 35 -77.5522 36 -77.2799 37 -80.7483 38 -80.7437 39 -80.7483 40 -80.7437 41 -80.7045 42 -80.5515 43 -80.7045 44 -80.5515 45 -81.6553 46 -79.8910 47 -81.6553 48 -79.8910 49 -42.4855 50 -39.3758 51 -42.4855 52 -39.3758 53 -42.3384 54 -40.4985 55 -42.3384 56 -40.4985 57 -42.2851 58 -39.8248 59 -42.2851 60 -39.8248 61 -41.8440 62 -39.7613 63 -41.8440 64 -39.7613 65 -41.3796 66 -39.7046 67 -41.3796 68 -39.7046 69 -40.0295 70 -40.9994 71 -40.0295 72 -40.9994 73 -43.7515 74 -44.1843 75 -43.7515 76 -44.1843 77 -44.1116 78 -44.1343 79 -44.1116 80 -44.1343 81 -44.0344 82 -44.0871 83 -44.0344 84 -44.0871 85 -43.4492 86 -44.0275 87 -43.4492 88 -44.0275 89 -45.5169 90 -43.2811 91 -45.5169 92 -43.2811 93 -45.4762 94 -43.2342 95 -45.4762 96 -43.2342 E-fermi : -1.7108 XC(G=0): -4.2407 alpha+bet : -3.1374 Fermi energy: -1.7108456916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5236 2.00000 2 -28.5057 2.00000 3 -26.3585 2.00000 4 -26.3493 2.00000 5 -25.7219 2.00000 6 -25.6273 2.00000 7 -25.5197 2.00000 8 -25.4395 2.00000 9 -25.4158 2.00000 10 -25.1876 2.00000 11 -25.0607 2.00000 12 -25.0149 2.00000 13 -24.6148 2.00000 14 -24.6073 2.00000 15 -24.4347 2.00000 16 -24.4126 2.00000 17 -24.3848 2.00000 18 -24.3644 2.00000 19 -24.3193 2.00000 20 -24.3085 2.00000 21 -24.1422 2.00000 22 -24.0379 2.00000 23 -23.3151 2.00000 24 -23.2913 2.00000 25 -23.1333 2.00000 26 -23.1318 2.00000 27 -22.1746 2.00000 28 -22.1744 2.00000 29 -21.8204 2.00000 30 -21.8116 2.00000 31 -21.6129 2.00000 32 -21.5293 2.00000 33 -21.3040 2.00000 34 -21.1925 2.00000 35 -20.3679 2.00000 36 -20.3063 2.00000 37 -20.2795 2.00000 38 -20.2491 2.00000 39 -20.1000 2.00000 40 -20.0238 2.00000 41 -14.8408 2.00000 42 -14.4447 2.00000 43 -14.2194 2.00000 44 -14.1964 2.00000 45 -13.8602 2.00000 46 -13.7331 2.00000 47 -13.4655 2.00000 48 -13.1340 2.00000 49 -12.9601 2.00000 50 -12.8435 2.00000 51 -12.8341 2.00000 52 -12.8047 2.00000 53 -12.5963 2.00000 54 -12.5662 2.00000 55 -12.0665 2.00000 56 -11.8523 2.00000 57 -11.7660 2.00000 58 -11.6274 2.00000 59 -11.5727 2.00000 60 -11.3354 2.00000 61 -11.3059 2.00000 62 -11.2205 2.00000 63 -11.0180 2.00000 64 -10.8309 2.00000 65 -10.8116 2.00000 66 -10.7286 2.00000 67 -10.6867 2.00000 68 -10.6795 2.00000 69 -10.5871 2.00000 70 -10.4647 2.00000 71 -10.4070 2.00000 72 -10.2263 2.00000 73 -10.1697 2.00000 74 -10.0528 2.00000 75 -10.0364 2.00000 76 -10.0158 2.00000 77 -9.9735 2.00000 78 -9.7783 2.00000 79 -9.7474 2.00000 80 -9.7449 2.00000 81 -9.7323 2.00000 82 -9.6132 2.00000 83 -9.6015 2.00000 84 -9.4880 2.00000 85 -9.1699 2.00000 86 -8.8778 2.00000 87 -8.7148 2.00000 88 -8.6918 2.00000 89 -8.5030 2.00000 90 -8.4889 2.00000 91 -8.4826 2.00000 92 -8.3541 2.00000 93 -8.3507 2.00000 94 -8.3205 2.00000 95 -8.2053 2.00000 96 -8.1491 2.00000 97 -8.0877 2.00000 98 -8.0747 2.00000 99 -7.9671 2.00000 100 -7.9669 2.00000 101 -7.9035 2.00000 102 -7.8988 2.00000 103 -7.8874 2.00000 104 -7.8339 2.00000 105 -7.8143 2.00000 106 -7.8004 2.00000 107 -7.7442 2.00000 108 -7.7373 2.00000 109 -7.7201 2.00000 110 -7.5185 2.00000 111 -7.5042 2.00000 112 -7.4670 2.00000 113 -7.4458 2.00000 114 -7.3103 2.00000 115 -7.1300 2.00000 116 -6.9363 2.00000 117 -6.8008 2.00000 118 -6.7743 2.00000 119 -6.7542 2.00000 120 -6.7060 2.00000 121 -6.7059 2.00000 122 -6.6730 2.00000 123 -6.4799 2.00000 124 -6.4790 2.00000 125 -6.3354 2.00000 126 -6.3202 2.00000 127 -6.2294 2.00000 128 -6.2245 2.00000 129 -6.1767 2.00000 130 -6.0434 2.00000 131 -6.0349 2.00000 132 -5.9748 2.00000 133 -5.3825 2.00000 134 -5.3070 2.00000 135 -5.3058 2.00000 136 -5.1966 2.00000 137 -5.0295 2.00000 138 -4.9672 2.00000 139 -4.8357 2.00000 140 -4.7536 2.00000 141 -4.4951 2.00000 142 -4.4770 2.00000 143 -4.4202 2.00000 144 -4.2786 2.00000 145 -4.2627 2.00000 146 -4.1445 2.00000 147 -3.9212 2.00000 148 -3.8967 2.00000 149 -3.8005 2.00000 150 -3.7906 2.00000 151 -3.6916 2.00000 152 -3.6700 2.00000 153 -3.5629 2.00000 154 -3.4235 2.00000 155 -2.4540 2.00000 156 -2.3915 2.00000 157 -2.2386 2.00000 158 -2.1362 2.00000 159 -1.9338 2.00000 160 -1.9082 2.00000 161 -1.5169 0.00000 162 -0.3083 0.00000 163 -0.0080 0.00000 164 0.3530 0.00000 165 1.0390 0.00000 166 1.2515 0.00000 167 1.4932 0.00000 168 1.8470 0.00000 169 1.9600 0.00000 170 1.9739 0.00000 171 1.9945 0.00000 172 2.2261 0.00000 173 2.4530 0.00000 174 2.5170 0.00000 175 2.6916 0.00000 176 2.7731 0.00000 177 2.8620 0.00000 178 2.9539 0.00000 179 2.9929 0.00000 180 3.0099 0.00000 181 3.0122 0.00000 182 3.1676 0.00000 183 3.1838 0.00000 184 3.2804 0.00000 185 3.3605 0.00000 186 3.4893 0.00000 187 3.5600 0.00000 188 3.7438 0.00000 189 3.7664 0.00000 190 3.7798 0.00000 191 3.8100 0.00000 192 3.9501 0.00000 193 4.1210 0.00000 194 4.1288 0.00000 195 4.1567 0.00000 196 4.2141 0.00000 197 4.2916 0.00000 198 4.4566 0.00000 199 4.5146 0.00000 200 4.6292 0.00000 201 4.7118 0.00000 202 4.9449 0.00000 203 4.9713 0.00000 204 5.0347 0.00000 205 5.1746 0.00000 206 5.2374 0.00000 207 5.2894 0.00000 208 5.2926 0.00000 209 5.3261 0.00000 210 5.3518 0.00000 211 5.4777 0.00000 212 5.5002 0.00000 213 5.5658 0.00000 214 5.5897 0.00000 215 5.6465 0.00000 216 5.6542 0.00000 217 5.7295 0.00000 218 5.7872 0.00000 219 5.8280 0.00000 220 5.8764 0.00000 221 5.8991 0.00000 222 5.9607 0.00000 223 5.9681 0.00000 224 6.0575 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5170 2.00000 2 -28.5080 2.00000 3 -26.3558 2.00000 4 -26.3512 2.00000 5 -25.7033 2.00000 6 -25.6579 2.00000 7 -25.4966 2.00000 8 -25.4582 2.00000 9 -25.3699 2.00000 10 -25.2562 2.00000 11 -25.0539 2.00000 12 -25.0320 2.00000 13 -24.6709 2.00000 14 -24.6583 2.00000 15 -24.4299 2.00000 16 -24.4276 2.00000 17 -24.4175 2.00000 18 -24.4149 2.00000 19 -24.2096 2.00000 20 -24.1770 2.00000 21 -24.1197 2.00000 22 -24.0415 2.00000 23 -23.3102 2.00000 24 -23.2982 2.00000 25 -23.1331 2.00000 26 -23.1324 2.00000 27 -22.1716 2.00000 28 -22.1714 2.00000 29 -21.8482 2.00000 30 -21.8468 2.00000 31 -21.5683 2.00000 32 -21.5260 2.00000 33 -21.2676 2.00000 34 -21.2150 2.00000 35 -20.3489 2.00000 36 -20.3125 2.00000 37 -20.2846 2.00000 38 -20.2748 2.00000 39 -20.0747 2.00000 40 -20.0368 2.00000 41 -14.8147 2.00000 42 -14.6384 2.00000 43 -14.2140 2.00000 44 -14.2020 2.00000 45 -13.8655 2.00000 46 -13.7860 2.00000 47 -13.3223 2.00000 48 -13.2679 2.00000 49 -13.0850 2.00000 50 -13.0221 2.00000 51 -12.7784 2.00000 52 -12.7482 2.00000 53 -12.5683 2.00000 54 -12.5028 2.00000 55 -11.9780 2.00000 56 -11.9237 2.00000 57 -11.5937 2.00000 58 -11.5190 2.00000 59 -11.4817 2.00000 60 -11.2827 2.00000 61 -11.2544 2.00000 62 -11.2247 2.00000 63 -10.9704 2.00000 64 -10.8530 2.00000 65 -10.8126 2.00000 66 -10.7608 2.00000 67 -10.7214 2.00000 68 -10.6415 2.00000 69 -10.5740 2.00000 70 -10.4821 2.00000 71 -10.2886 2.00000 72 -10.2148 2.00000 73 -10.1097 2.00000 74 -10.0706 2.00000 75 -10.0348 2.00000 76 -9.9922 2.00000 77 -9.9687 2.00000 78 -9.9633 2.00000 79 -9.7718 2.00000 80 -9.7540 2.00000 81 -9.6837 2.00000 82 -9.5795 2.00000 83 -9.5568 2.00000 84 -9.4578 2.00000 85 -9.1203 2.00000 86 -8.8799 2.00000 87 -8.8057 2.00000 88 -8.7115 2.00000 89 -8.5719 2.00000 90 -8.5480 2.00000 91 -8.3932 2.00000 92 -8.3636 2.00000 93 -8.3145 2.00000 94 -8.2819 2.00000 95 -8.2024 2.00000 96 -8.1194 2.00000 97 -8.0926 2.00000 98 -8.0780 2.00000 99 -8.0515 2.00000 100 -8.0309 2.00000 101 -8.0081 2.00000 102 -7.9702 2.00000 103 -7.9265 2.00000 104 -7.8233 2.00000 105 -7.8075 2.00000 106 -7.7561 2.00000 107 -7.7312 2.00000 108 -7.7012 2.00000 109 -7.6511 2.00000 110 -7.5259 2.00000 111 -7.4901 2.00000 112 -7.4828 2.00000 113 -7.4435 2.00000 114 -7.4352 2.00000 115 -7.0700 2.00000 116 -7.0282 2.00000 117 -6.8255 2.00000 118 -6.8115 2.00000 119 -6.7272 2.00000 120 -6.7090 2.00000 121 -6.6740 2.00000 122 -6.6261 2.00000 123 -6.4123 2.00000 124 -6.3984 2.00000 125 -6.3407 2.00000 126 -6.3293 2.00000 127 -6.2824 2.00000 128 -6.1993 2.00000 129 -6.1754 2.00000 130 -6.1589 2.00000 131 -6.0895 2.00000 132 -6.0655 2.00000 133 -5.3820 2.00000 134 -5.3484 2.00000 135 -5.2940 2.00000 136 -5.2084 2.00000 137 -5.0055 2.00000 138 -4.9690 2.00000 139 -4.8206 2.00000 140 -4.7868 2.00000 141 -4.4925 2.00000 142 -4.4877 2.00000 143 -4.3621 2.00000 144 -4.3064 2.00000 145 -4.2672 2.00000 146 -4.2208 2.00000 147 -3.9356 2.00000 148 -3.9280 2.00000 149 -3.7749 2.00000 150 -3.7622 2.00000 151 -3.6923 2.00000 152 -3.6912 2.00000 153 -3.5175 2.00000 154 -3.4483 2.00000 155 -2.4246 2.00000 156 -2.3950 2.00000 157 -2.2094 2.00000 158 -2.1588 2.00000 159 -1.9346 2.00000 160 -1.9226 2.00000 161 -1.1702 0.00000 162 -0.4586 0.00000 163 0.3373 0.00000 164 0.4232 0.00000 165 0.7582 0.00000 166 1.1564 0.00000 167 1.5177 0.00000 168 1.6125 0.00000 169 1.7918 0.00000 170 1.8590 0.00000 171 2.1882 0.00000 172 2.3476 0.00000 173 2.4644 0.00000 174 2.4851 0.00000 175 2.5940 0.00000 176 2.7335 0.00000 177 2.7700 0.00000 178 2.9279 0.00000 179 3.0723 0.00000 180 3.0908 0.00000 181 3.1411 0.00000 182 3.1615 0.00000 183 3.3025 0.00000 184 3.3779 0.00000 185 3.3827 0.00000 186 3.4846 0.00000 187 3.5323 0.00000 188 3.7085 0.00000 189 3.7726 0.00000 190 3.8320 0.00000 191 3.8986 0.00000 192 4.0483 0.00000 193 4.1864 0.00000 194 4.2268 0.00000 195 4.2783 0.00000 196 4.3709 0.00000 197 4.4654 0.00000 198 4.5200 0.00000 199 4.6219 0.00000 200 4.6475 0.00000 201 4.8076 0.00000 202 4.8160 0.00000 203 4.8859 0.00000 204 4.9892 0.00000 205 5.0128 0.00000 206 5.1194 0.00000 207 5.1342 0.00000 208 5.2131 0.00000 209 5.2961 0.00000 210 5.4138 0.00000 211 5.4228 0.00000 212 5.5095 0.00000 213 5.5336 0.00000 214 5.5526 0.00000 215 5.6407 0.00000 216 5.6478 0.00000 217 5.7526 0.00000 218 5.7906 0.00000 219 5.8100 0.00000 220 5.8445 0.00000 221 5.9125 0.00000 222 5.9350 0.00000 223 6.0129 0.00000 224 6.0267 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5147 2.00000 2 -28.5147 2.00000 3 -26.3538 2.00000 4 -26.3538 2.00000 5 -25.6689 2.00000 6 -25.6689 2.00000 7 -25.5378 2.00000 8 -25.5378 2.00000 9 -25.2179 2.00000 10 -25.2179 2.00000 11 -25.0745 2.00000 12 -25.0745 2.00000 13 -24.6095 2.00000 14 -24.6095 2.00000 15 -24.4238 2.00000 16 -24.4238 2.00000 17 -24.3741 2.00000 18 -24.3741 2.00000 19 -24.3147 2.00000 20 -24.3147 2.00000 21 -24.0854 2.00000 22 -24.0854 2.00000 23 -23.3036 2.00000 24 -23.3036 2.00000 25 -23.1327 2.00000 26 -23.1327 2.00000 27 -22.1745 2.00000 28 -22.1745 2.00000 29 -21.8175 2.00000 30 -21.8175 2.00000 31 -21.5688 2.00000 32 -21.5688 2.00000 33 -21.2527 2.00000 34 -21.2527 2.00000 35 -20.3328 2.00000 36 -20.3328 2.00000 37 -20.2636 2.00000 38 -20.2636 2.00000 39 -20.0630 2.00000 40 -20.0630 2.00000 41 -14.6950 2.00000 42 -14.6950 2.00000 43 -14.2083 2.00000 44 -14.2083 2.00000 45 -13.6230 2.00000 46 -13.6230 2.00000 47 -13.4349 2.00000 48 -13.4349 2.00000 49 -12.9059 2.00000 50 -12.9059 2.00000 51 -12.8189 2.00000 52 -12.8189 2.00000 53 -12.6214 2.00000 54 -12.6214 2.00000 55 -11.9103 2.00000 56 -11.9103 2.00000 57 -11.6380 2.00000 58 -11.6380 2.00000 59 -11.4808 2.00000 60 -11.4808 2.00000 61 -11.2870 2.00000 62 -11.2870 2.00000 63 -10.9019 2.00000 64 -10.9019 2.00000 65 -10.7698 2.00000 66 -10.7698 2.00000 67 -10.7397 2.00000 68 -10.7397 2.00000 69 -10.5728 2.00000 70 -10.5728 2.00000 71 -10.2861 2.00000 72 -10.2861 2.00000 73 -10.0886 2.00000 74 -10.0886 2.00000 75 -10.0200 2.00000 76 -10.0200 2.00000 77 -9.8350 2.00000 78 -9.8350 2.00000 79 -9.7229 2.00000 80 -9.7229 2.00000 81 -9.7022 2.00000 82 -9.7022 2.00000 83 -9.5729 2.00000 84 -9.5729 2.00000 85 -8.9908 2.00000 86 -8.9908 2.00000 87 -8.7009 2.00000 88 -8.7009 2.00000 89 -8.5120 2.00000 90 -8.5120 2.00000 91 -8.4461 2.00000 92 -8.4461 2.00000 93 -8.3276 2.00000 94 -8.3276 2.00000 95 -8.1460 2.00000 96 -8.1460 2.00000 97 -8.0803 2.00000 98 -8.0803 2.00000 99 -8.0146 2.00000 100 -8.0146 2.00000 101 -7.9431 2.00000 102 -7.9431 2.00000 103 -7.8439 2.00000 104 -7.8439 2.00000 105 -7.7521 2.00000 106 -7.7521 2.00000 107 -7.7280 2.00000 108 -7.7280 2.00000 109 -7.5574 2.00000 110 -7.5574 2.00000 111 -7.4768 2.00000 112 -7.4768 2.00000 113 -7.4386 2.00000 114 -7.4386 2.00000 115 -7.0820 2.00000 116 -7.0820 2.00000 117 -6.8717 2.00000 118 -6.8717 2.00000 119 -6.7035 2.00000 120 -6.7035 2.00000 121 -6.6679 2.00000 122 -6.6679 2.00000 123 -6.4348 2.00000 124 -6.4348 2.00000 125 -6.3047 2.00000 126 -6.3047 2.00000 127 -6.2040 2.00000 128 -6.2040 2.00000 129 -6.1474 2.00000 130 -6.1474 2.00000 131 -6.0118 2.00000 132 -6.0118 2.00000 133 -5.3219 2.00000 134 -5.3219 2.00000 135 -5.2421 2.00000 136 -5.2421 2.00000 137 -5.0131 2.00000 138 -5.0131 2.00000 139 -4.7887 2.00000 140 -4.7887 2.00000 141 -4.4751 2.00000 142 -4.4751 2.00000 143 -4.3237 2.00000 144 -4.3237 2.00000 145 -4.2528 2.00000 146 -4.2528 2.00000 147 -3.9253 2.00000 148 -3.9253 2.00000 149 -3.7634 2.00000 150 -3.7634 2.00000 151 -3.7107 2.00000 152 -3.7107 2.00000 153 -3.4860 2.00000 154 -3.4860 2.00000 155 -2.4144 2.00000 156 -2.4144 2.00000 157 -2.1871 2.00000 158 -2.1871 2.00000 159 -1.9268 2.00000 160 -1.9268 2.00000 161 -1.0965 0.00000 162 -1.0965 0.00000 163 0.4051 0.00000 164 0.4051 0.00000 165 1.2286 0.00000 166 1.2286 0.00000 167 1.5764 0.00000 168 1.5764 0.00000 169 1.8902 0.00000 170 1.8902 0.00000 171 2.1541 0.00000 172 2.1541 0.00000 173 2.4729 0.00000 174 2.4729 0.00000 175 2.6516 0.00000 176 2.6516 0.00000 177 2.9067 0.00000 178 2.9067 0.00000 179 3.0191 0.00000 180 3.0191 0.00000 181 3.1136 0.00000 182 3.1136 0.00000 183 3.2378 0.00000 184 3.2378 0.00000 185 3.4068 0.00000 186 3.4068 0.00000 187 3.5978 0.00000 188 3.5978 0.00000 189 3.7476 0.00000 190 3.7476 0.00000 191 3.9388 0.00000 192 3.9388 0.00000 193 4.2846 0.00000 194 4.2846 0.00000 195 4.4032 0.00000 196 4.4032 0.00000 197 4.4964 0.00000 198 4.4964 0.00000 199 4.6090 0.00000 200 4.6090 0.00000 201 4.7671 0.00000 202 4.7671 0.00000 203 4.9483 0.00000 204 4.9483 0.00000 205 4.9994 0.00000 206 4.9994 0.00000 207 5.1919 0.00000 208 5.1919 0.00000 209 5.2135 0.00000 210 5.2135 0.00000 211 5.4444 0.00000 212 5.4444 0.00000 213 5.5404 0.00000 214 5.5404 0.00000 215 5.6236 0.00000 216 5.6236 0.00000 217 5.6995 0.00000 218 5.6995 0.00000 219 5.8331 0.00000 220 5.8331 0.00000 221 5.9180 0.00000 222 5.9180 0.00000 223 5.9641 0.00000 224 5.9641 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5127 2.00000 2 -28.5123 2.00000 3 -26.3546 2.00000 4 -26.3522 2.00000 5 -25.6639 2.00000 6 -25.6490 2.00000 7 -25.5622 2.00000 8 -25.5530 2.00000 9 -25.2169 2.00000 10 -25.1941 2.00000 11 -25.0977 2.00000 12 -25.0858 2.00000 13 -24.6751 2.00000 14 -24.6727 2.00000 15 -24.4261 2.00000 16 -24.4235 2.00000 17 -24.4219 2.00000 18 -24.4136 2.00000 19 -24.1963 2.00000 20 -24.1949 2.00000 21 -24.0755 2.00000 22 -24.0729 2.00000 23 -23.3111 2.00000 24 -23.2968 2.00000 25 -23.1343 2.00000 26 -23.1320 2.00000 27 -22.1739 2.00000 28 -22.1692 2.00000 29 -21.8556 2.00000 30 -21.8449 2.00000 31 -21.5558 2.00000 32 -21.5246 2.00000 33 -21.2728 2.00000 34 -21.2182 2.00000 35 -20.3491 2.00000 36 -20.3162 2.00000 37 -20.2779 2.00000 38 -20.2773 2.00000 39 -20.0814 2.00000 40 -20.0300 2.00000 41 -14.7686 2.00000 42 -14.7204 2.00000 43 -14.2172 2.00000 44 -14.1995 2.00000 45 -13.7387 2.00000 46 -13.7216 2.00000 47 -13.4136 2.00000 48 -13.3575 2.00000 49 -13.0841 2.00000 50 -13.0440 2.00000 51 -12.8086 2.00000 52 -12.7366 2.00000 53 -12.5488 2.00000 54 -12.5384 2.00000 55 -11.8581 2.00000 56 -11.7722 2.00000 57 -11.6780 2.00000 58 -11.6503 2.00000 59 -11.4436 2.00000 60 -11.3205 2.00000 61 -11.2975 2.00000 62 -11.1356 2.00000 63 -10.9695 2.00000 64 -10.8724 2.00000 65 -10.8032 2.00000 66 -10.7901 2.00000 67 -10.7335 2.00000 68 -10.6612 2.00000 69 -10.5989 2.00000 70 -10.4490 2.00000 71 -10.2341 2.00000 72 -10.2219 2.00000 73 -10.0806 2.00000 74 -10.0796 2.00000 75 -10.0298 2.00000 76 -9.9864 2.00000 77 -9.9756 2.00000 78 -9.9353 2.00000 79 -9.7357 2.00000 80 -9.6814 2.00000 81 -9.6770 2.00000 82 -9.6733 2.00000 83 -9.5515 2.00000 84 -9.5301 2.00000 85 -9.0714 2.00000 86 -9.0163 2.00000 87 -8.7523 2.00000 88 -8.7388 2.00000 89 -8.6181 2.00000 90 -8.5578 2.00000 91 -8.3957 2.00000 92 -8.3713 2.00000 93 -8.2903 2.00000 94 -8.2782 2.00000 95 -8.1652 2.00000 96 -8.1610 2.00000 97 -8.1050 2.00000 98 -8.0900 2.00000 99 -8.0393 2.00000 100 -8.0375 2.00000 101 -7.9798 2.00000 102 -7.9676 2.00000 103 -7.8820 2.00000 104 -7.8452 2.00000 105 -7.7727 2.00000 106 -7.7479 2.00000 107 -7.6626 2.00000 108 -7.6550 2.00000 109 -7.5748 2.00000 110 -7.5537 2.00000 111 -7.5453 2.00000 112 -7.4593 2.00000 113 -7.4413 2.00000 114 -7.3939 2.00000 115 -7.1693 2.00000 116 -7.0315 2.00000 117 -6.9730 2.00000 118 -6.7574 2.00000 119 -6.7288 2.00000 120 -6.7147 2.00000 121 -6.6599 2.00000 122 -6.6417 2.00000 123 -6.4580 2.00000 124 -6.3796 2.00000 125 -6.3493 2.00000 126 -6.2746 2.00000 127 -6.2577 2.00000 128 -6.2179 2.00000 129 -6.1773 2.00000 130 -6.1623 2.00000 131 -6.0790 2.00000 132 -6.0672 2.00000 133 -5.4077 2.00000 134 -5.3258 2.00000 135 -5.2847 2.00000 136 -5.1845 2.00000 137 -5.0133 2.00000 138 -4.9428 2.00000 139 -4.8287 2.00000 140 -4.8249 2.00000 141 -4.5247 2.00000 142 -4.4162 2.00000 143 -4.3811 2.00000 144 -4.3256 2.00000 145 -4.2463 2.00000 146 -4.2268 2.00000 147 -3.9364 2.00000 148 -3.9211 2.00000 149 -3.8180 2.00000 150 -3.7331 2.00000 151 -3.7033 2.00000 152 -3.7022 2.00000 153 -3.4980 2.00000 154 -3.4464 2.00000 155 -2.4340 2.00000 156 -2.3951 2.00000 157 -2.2172 2.00000 158 -2.1452 2.00000 159 -1.9349 2.00000 160 -1.9180 2.00000 161 -0.9061 0.00000 162 -0.7540 0.00000 163 0.2064 0.00000 164 0.3145 0.00000 165 0.9168 0.00000 166 1.0810 0.00000 167 1.5473 0.00000 168 1.6878 0.00000 169 2.0546 0.00000 170 2.0969 0.00000 171 2.1172 0.00000 172 2.2964 0.00000 173 2.4864 0.00000 174 2.5512 0.00000 175 2.6466 0.00000 176 2.6771 0.00000 177 2.8432 0.00000 178 2.9194 0.00000 179 2.9989 0.00000 180 3.1190 0.00000 181 3.1461 0.00000 182 3.1709 0.00000 183 3.2451 0.00000 184 3.2654 0.00000 185 3.3434 0.00000 186 3.4303 0.00000 187 3.5978 0.00000 188 3.6260 0.00000 189 3.7074 0.00000 190 3.7238 0.00000 191 3.8879 0.00000 192 3.9181 0.00000 193 4.1699 0.00000 194 4.1735 0.00000 195 4.3337 0.00000 196 4.3993 0.00000 197 4.4847 0.00000 198 4.4966 0.00000 199 4.6621 0.00000 200 4.6978 0.00000 201 4.8017 0.00000 202 4.8395 0.00000 203 4.8599 0.00000 204 4.9773 0.00000 205 5.0095 0.00000 206 5.0173 0.00000 207 5.0610 0.00000 208 5.1999 0.00000 209 5.2602 0.00000 210 5.3549 0.00000 211 5.4130 0.00000 212 5.4998 0.00000 213 5.5904 0.00000 214 5.6052 0.00000 215 5.6563 0.00000 216 5.6630 0.00000 217 5.6933 0.00000 218 5.7335 0.00000 219 5.7778 0.00000 220 5.8398 0.00000 221 5.8835 0.00000 222 5.8860 0.00000 223 5.9399 0.00000 224 6.0167 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289138 Edisp (eV): -5.31283 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78717.65897 79110.72898-85628.00817 -393.01679 384.36351 323.57024 Hartree 83494.19208 83830.65766-77866.96744 -200.70942 187.52154 187.94978 E(xc) -1470.75949 -1470.16000 -1473.85354 -0.92794 1.02979 0.87733 Local ************************159129.33932 557.41263 -532.70467 -484.57464 n-local -842.97628 -835.65246 -856.98350 -2.98942 0.76505 1.06951 augment 207.14360 208.86573 220.02385 2.32440 -2.54402 -1.64933 Kinetic 6068.33219 6079.93541 6266.55586 38.36323 -38.11830 -28.28206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70900 -6.44600 -5.83164 0.07748 -0.12828 -0.00871 ------------------------------------------------------------------------------------- Total 3.29263 1.27779 -2.98660 0.53418 0.18462 -1.04790 in kB 2.84221 1.10299 -2.57804 0.46110 0.15936 -0.90455 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.331E+01 0.158E+01 0.145E+03 -.273E+01 -.105E+01 -.146E+03 -.576E+00 -.544E+00 0.151E+01 -.155E-03 -.141E-03 0.922E-03 0.331E+01 0.158E+01 0.145E+03 -.273E+01 -.105E+01 -.146E+03 -.576E+00 -.544E+00 0.151E+01 -.155E-03 -.141E-03 0.922E-03 -.679E-01 0.600E+00 -.280E+03 -.170E+00 -.122E+01 0.279E+03 0.235E+00 0.640E+00 0.110E+01 0.375E-03 0.156E-03 -.608E-03 -.679E-01 0.600E+00 -.280E+03 -.170E+00 -.122E+01 0.279E+03 0.235E+00 0.640E+00 0.110E+01 0.375E-03 0.156E-03 -.608E-03 -.932E+01 -.661E+01 -.289E+03 0.800E+01 0.816E+01 0.283E+03 0.133E+01 -.155E+01 0.593E+01 -.688E-02 -.902E-03 -.662E-03 0.525E+01 0.234E+01 0.992E+03 -.647E+01 -.520E+01 -.998E+03 0.121E+01 0.286E+01 0.615E+01 0.382E-02 0.451E-02 0.487E-02 -.932E+01 -.661E+01 -.289E+03 0.800E+01 0.816E+01 0.283E+03 0.133E+01 -.155E+01 0.593E+01 -.688E-02 -.902E-03 -.662E-03 0.525E+01 0.234E+01 0.992E+03 -.647E+01 -.520E+01 -.998E+03 0.121E+01 0.286E+01 0.615E+01 0.382E-02 0.451E-02 0.487E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.218E+02 0.992E+01 -.304E-02 0.136E-02 0.416E-03 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.574E-03 -.325E-02 0.244E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.218E+02 0.992E+01 -.304E-02 0.136E-02 0.416E-03 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.574E-03 -.325E-02 0.244E-02 -.149E+02 -.894E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.187E+01 -.108E+02 -.304E+02 0.397E-03 0.592E-03 -.215E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.277E+03 -.128E+04 -.300E+01 0.422E+02 0.330E+02 -.240E-02 0.563E-02 0.679E-02 -.149E+02 -.894E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.187E+01 -.108E+02 -.304E+02 0.397E-03 0.592E-03 -.215E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.277E+03 -.128E+04 -.300E+01 0.422E+02 0.330E+02 -.240E-02 0.563E-02 0.679E-02 0.690E+01 -.203E+03 0.345E+02 -.913E+01 0.243E+03 -.653E+02 0.223E+01 -.409E+02 0.308E+02 0.118E-03 -.516E-03 -.455E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.132E+02 -.294E+02 -.153E-02 0.105E-02 0.584E-03 0.690E+01 -.203E+03 0.345E+02 -.913E+01 0.243E+03 -.653E+02 0.223E+01 -.409E+02 0.308E+02 0.118E-03 -.516E-03 -.455E-03 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.483E+01 0.132E+02 -.294E+02 -.153E-02 0.105E-02 0.584E-03 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 -.293E-02 -.245E-02 -.148E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.723E+01 0.158E-02 0.181E-02 0.151E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 -.293E-02 -.245E-02 -.148E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.723E+01 0.158E-02 0.181E-02 0.151E-02 -.486E+01 -.160E+02 0.195E+03 -.106E+02 0.989E+01 -.230E+03 0.154E+02 0.615E+01 0.347E+02 -.285E-02 -.202E-02 0.180E-02 0.158E+02 0.302E+02 0.595E+03 -.677E+01 -.415E+02 -.568E+03 -.907E+01 0.113E+02 -.265E+02 -.457E-03 0.113E-02 0.306E-02 -.486E+01 -.160E+02 0.195E+03 -.106E+02 0.989E+01 -.230E+03 0.154E+02 0.615E+01 0.347E+02 -.285E-02 -.202E-02 0.180E-02 0.158E+02 0.302E+02 0.595E+03 -.677E+01 -.415E+02 -.568E+03 -.907E+01 0.113E+02 -.265E+02 -.457E-03 0.113E-02 0.306E-02 -.376E+02 0.405E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.955E+01 -.193E+02 -.366E-03 0.202E-02 0.948E-04 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.710E+01 -.118E+02 -.498E-03 -.698E-03 0.288E-02 -.376E+02 0.405E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.955E+01 -.193E+02 -.366E-03 0.202E-02 0.948E-04 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.227E+02 -.710E+01 -.118E+02 -.498E-03 -.698E-03 0.288E-02 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.386E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 -.902E-03 0.221E-02 0.191E-02 -.579E+02 -.904E+01 0.521E+03 0.444E+02 -.413E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.184E-02 0.750E-03 0.377E-03 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.386E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 -.902E-03 0.221E-02 0.191E-02 -.579E+02 -.904E+01 0.521E+03 0.444E+02 -.413E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.184E-02 0.750E-03 0.377E-03 0.323E+01 -.733E+01 -.755E+03 -.211E+02 0.873E+01 0.783E+03 0.178E+02 -.137E+01 -.280E+02 -.136E-02 -.208E-02 -.194E-02 0.318E+02 0.766E+01 -.108E+04 -.525E+02 0.887E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.278E-02 -.969E-03 -.694E-03 0.323E+01 -.733E+01 -.755E+03 -.211E+02 0.873E+01 0.783E+03 0.178E+02 -.137E+01 -.280E+02 -.136E-02 -.208E-02 -.194E-02 0.318E+02 0.766E+01 -.108E+04 -.525E+02 0.887E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.278E-02 -.969E-03 -.694E-03 0.261E+01 0.641E+00 -.787E+03 0.140E+02 0.197E+01 0.814E+03 -.166E+02 -.260E+01 -.268E+02 0.220E-02 0.882E-03 -.244E-02 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.672E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.125E-03 0.901E-04 -.132E-02 0.261E+01 0.641E+00 -.787E+03 0.140E+02 0.197E+01 0.814E+03 -.166E+02 -.260E+01 -.268E+02 0.220E-02 0.882E-03 -.244E-02 -.335E+02 0.104E+02 -.108E+04 0.557E+02 0.672E+01 0.110E+04 -.222E+02 -.171E+02 -.269E+02 0.125E-03 0.901E-04 -.132E-02 -.305E+02 -.329E+02 -.110E+04 0.559E+02 0.379E+02 0.107E+04 -.254E+02 -.506E+01 0.333E+02 0.547E-03 0.123E-02 -.107E-02 0.629E+01 -.935E+01 -.394E+03 -.502E+01 0.250E+02 0.419E+03 -.127E+01 -.157E+02 -.245E+02 0.412E-02 -.759E-03 -.923E-03 -.305E+02 -.329E+02 -.110E+04 0.559E+02 0.379E+02 0.107E+04 -.254E+02 -.506E+01 0.333E+02 0.547E-03 0.123E-02 -.107E-02 0.629E+01 -.935E+01 -.394E+03 -.502E+01 0.250E+02 0.419E+03 -.127E+01 -.157E+02 -.245E+02 0.412E-02 -.759E-03 -.923E-03 0.939E+01 -.534E+02 -.245E+02 -.111E+02 0.598E+02 0.296E+02 0.170E+01 -.639E+01 -.507E+01 -.208E-03 -.588E-03 -.296E-03 0.136E+01 0.121E+02 0.174E+03 0.372E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.186E-03 0.153E-03 0.746E-03 0.939E+01 -.534E+02 -.245E+02 -.111E+02 0.598E+02 0.296E+02 0.170E+01 -.639E+01 -.507E+01 -.208E-03 -.588E-03 -.296E-03 0.136E+01 0.121E+02 0.174E+03 0.372E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.186E-03 0.153E-03 0.746E-03 -.500E+02 0.312E+02 -.387E+01 0.562E+02 -.356E+02 0.713E+01 -.620E+01 0.444E+01 -.323E+01 -.244E-03 -.344E-03 0.432E-04 0.408E+02 -.234E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.205E-03 -.118E-03 0.676E-03 -.500E+02 0.312E+02 -.387E+01 0.562E+02 -.356E+02 0.713E+01 -.620E+01 0.444E+01 -.323E+01 -.244E-03 -.344E-03 0.432E-04 0.408E+02 -.234E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.205E-03 -.118E-03 0.676E-03 0.564E+02 0.510E+02 0.559E+02 -.625E+02 -.560E+02 -.587E+02 0.607E+01 0.502E+01 0.275E+01 0.287E-03 0.652E-03 0.293E-03 -.346E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.279E+00 0.922E-04 0.133E-03 0.471E-03 0.564E+02 0.510E+02 0.559E+02 -.625E+02 -.560E+02 -.587E+02 0.607E+01 0.502E+01 0.275E+01 0.287E-03 0.652E-03 0.293E-03 -.346E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.279E+00 0.922E-04 0.133E-03 0.471E-03 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.234E+02 0.290E+01 -.732E+01 0.646E+00 0.170E-03 0.249E-04 0.418E-03 -.879E+01 0.223E+02 0.190E+03 0.939E+01 -.278E+02 -.195E+03 -.583E+00 0.547E+01 0.477E+01 -.126E-03 -.983E-03 0.249E-05 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.234E+02 0.290E+01 -.732E+01 0.646E+00 0.170E-03 0.249E-04 0.418E-03 -.879E+01 0.223E+02 0.190E+03 0.939E+01 -.278E+02 -.195E+03 -.583E+00 0.547E+01 0.477E+01 -.126E-03 -.983E-03 0.249E-05 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.775E+02 -.722E+01 -.149E+01 0.312E+01 -.298E-03 0.986E-04 0.341E-03 0.119E+01 -.258E+01 0.162E+03 -.455E+01 0.312E+01 -.166E+03 0.339E+01 -.543E+00 0.468E+01 -.592E-03 0.196E-03 -.183E-03 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.775E+02 -.722E+01 -.149E+01 0.312E+01 -.298E-03 0.986E-04 0.341E-03 0.119E+01 -.258E+01 0.162E+03 -.455E+01 0.312E+01 -.166E+03 0.339E+01 -.543E+00 0.468E+01 -.592E-03 0.196E-03 -.183E-03 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.303E+02 -.862E+02 0.218E+01 0.384E+01 0.386E+01 -.315E-04 0.354E-03 0.523E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.681E+01 -.398E+01 0.163E+01 -.235E-03 0.344E-04 0.206E-03 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.303E+02 -.862E+02 0.218E+01 0.384E+01 0.386E+01 -.315E-04 0.354E-03 0.523E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.681E+01 -.398E+01 0.163E+01 -.235E-03 0.344E-04 0.206E-03 0.293E+01 -.210E+02 -.402E+02 -.410E+01 0.252E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 -.432E-04 -.869E-03 0.451E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 0.396E-03 0.320E-03 -.171E-03 0.293E+01 -.210E+02 -.402E+02 -.410E+01 0.252E+02 0.345E+02 0.118E+01 -.427E+01 0.567E+01 -.432E-04 -.869E-03 0.451E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 0.396E-03 0.320E-03 -.171E-03 -.494E+02 0.133E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.138E+01 -.419E-03 0.882E-06 -.279E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 -.118E-03 -.253E-03 -.133E-03 -.494E+02 0.133E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.624E+01 0.394E+01 0.138E+01 -.419E-03 0.882E-06 -.279E-03 -.512E+02 -.198E+02 -.149E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 -.118E-03 -.253E-03 -.133E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 -.254E-03 -.915E-04 -.418E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.206E+02 0.144E+03 0.653E+01 -.241E+01 0.313E+01 -.135E-03 -.663E-04 -.252E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 -.254E-03 -.915E-04 -.418E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.206E+02 0.144E+03 0.653E+01 -.241E+01 0.313E+01 -.135E-03 -.663E-04 -.252E-03 -.322E+01 -.138E+02 -.489E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.380E+01 0.520E+01 0.288E-03 0.964E-03 -.115E-02 -.128E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.494E-01 0.744E+01 0.216E+01 -.619E-04 -.268E-03 -.249E-03 -.322E+01 -.138E+02 -.489E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.380E+01 0.520E+01 0.288E-03 0.964E-03 -.115E-02 -.128E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.494E-01 0.744E+01 0.216E+01 -.619E-04 -.268E-03 -.249E-03 0.603E+02 -.541E+02 -.210E+03 -.664E+02 0.595E+02 0.213E+03 0.611E+01 -.539E+01 -.221E+01 0.258E-04 -.135E-03 -.125E-04 0.386E+02 0.113E+02 -.409E+01 -.452E+02 -.130E+02 0.486E-01 0.665E+01 0.165E+01 0.400E+01 0.767E-03 0.131E-03 -.119E-03 0.603E+02 -.541E+02 -.210E+03 -.664E+02 0.595E+02 0.213E+03 0.611E+01 -.539E+01 -.221E+01 0.258E-04 -.135E-03 -.125E-04 0.386E+02 0.113E+02 -.409E+01 -.452E+02 -.130E+02 0.486E-01 0.665E+01 0.165E+01 0.400E+01 0.767E-03 0.131E-03 -.119E-03 -.115E+02 0.533E+02 -.245E+03 0.127E+02 -.590E+02 0.252E+03 -.117E+01 0.576E+01 -.608E+01 0.393E-03 0.113E-04 -.306E-03 -.331E+02 0.223E+02 -.640E+01 0.394E+02 -.250E+02 0.253E+01 -.633E+01 0.270E+01 0.384E+01 0.847E-03 -.305E-03 -.160E-03 -.115E+02 0.533E+02 -.245E+03 0.127E+02 -.590E+02 0.252E+03 -.117E+01 0.576E+01 -.608E+01 0.393E-03 0.113E-04 -.306E-03 -.331E+02 0.223E+02 -.640E+01 0.394E+02 -.250E+02 0.253E+01 -.633E+01 0.270E+01 0.384E+01 0.847E-03 -.305E-03 -.160E-03 ----------------------------------------------------------------------------------------------- -.216E+01 0.375E+02 0.150E+03 0.632E-12 -.728E-12 0.439E-11 0.216E+01 -.375E+02 -.150E+03 -.184E-01 0.174E-01 0.287E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22677 -0.12153 15.13533 0.004526 0.005193 -0.004485 3.37847 4.82876 15.13533 0.004526 0.005193 -0.004485 6.95236 9.13532 21.22734 -0.004337 0.008193 0.002373 3.34713 4.18502 21.22734 -0.004337 0.008193 0.002373 3.25381 8.19400 19.00995 0.005856 0.003847 -0.002626 3.81222 1.51071 12.62336 -0.003034 0.001924 -0.001619 6.85904 3.24371 19.00995 0.005856 0.003847 -0.002626 0.20698 6.46101 12.62336 -0.003034 0.001924 -0.001619 0.89327 2.45523 18.78871 -0.002773 -0.008221 -0.004193 6.31719 7.39430 12.30375 -0.015210 0.020867 0.004998 4.49850 7.40553 18.78871 -0.002773 -0.008221 -0.004193 2.71196 2.44401 12.30375 -0.015210 0.020867 0.004998 3.33828 8.74454 20.48009 -0.013845 0.006914 0.003068 3.89695 0.35237 11.76998 0.009077 -0.028372 -0.022253 6.94351 3.79425 20.48009 -0.013845 0.006914 0.003068 0.29172 5.30266 11.76998 0.009077 -0.028372 -0.022253 3.12075 9.33830 18.13765 -0.007940 0.002012 0.000192 3.56942 0.99246 14.09451 0.001221 -0.004819 0.024318 6.72599 4.38800 18.13765 -0.007940 0.002012 0.000192 -0.03581 5.94276 14.09451 0.001221 -0.004819 0.024318 2.09065 7.27624 18.95726 0.003357 0.006654 0.001359 5.11202 2.27951 12.69726 0.026304 0.017230 0.011791 5.69589 2.32595 18.95726 0.003357 0.006654 0.001359 1.50678 7.22980 12.69726 0.026304 0.017230 0.011791 1.12276 0.60307 16.57509 -0.008256 0.015443 0.003052 5.42483 8.79459 14.20652 -0.002690 0.000765 -0.009360 4.72799 5.55336 16.57509 -0.008256 0.015443 0.003052 1.81959 3.84430 14.20652 -0.002690 0.000765 -0.009360 1.84863 5.17913 16.63128 -0.000455 -0.019688 -0.003745 4.89506 4.59555 13.88969 0.004635 0.002554 0.007208 5.45386 0.22884 16.63128 -0.000455 -0.019688 -0.003745 1.28983 9.54585 13.88969 0.004635 0.002554 0.007208 0.52217 7.71039 15.87824 0.005466 0.019534 0.029408 6.71133 1.88851 14.63180 -0.003692 0.018068 -0.018823 4.12741 2.76009 15.87824 0.005466 0.019534 0.029408 3.10610 6.83880 14.63180 -0.003692 0.018068 -0.018823 1.27324 0.58244 20.65140 0.006139 0.017214 0.002813 1.26146 7.88836 21.99971 -0.009680 -0.008195 0.005996 4.87847 5.53274 20.65140 0.006139 0.017214 0.002813 4.86669 2.93806 21.99971 -0.009680 -0.008195 0.005996 1.77670 5.50620 20.77800 0.002200 0.005892 0.006979 1.84575 2.91235 21.97799 0.009888 -0.004702 0.007181 5.38194 0.55591 20.77800 0.002200 0.005892 0.006979 5.45098 7.86264 21.97799 0.009888 -0.004702 0.007181 3.44297 5.11299 23.15911 -0.002365 -0.003242 0.000776 3.31417 3.37780 19.39999 0.004866 -0.009235 -0.007073 7.04820 0.16270 23.15911 -0.002365 -0.003242 0.000776 6.91941 8.32810 19.39999 0.004866 -0.009235 -0.007073 0.93782 1.34006 17.18408 0.000665 -0.005128 -0.006436 5.75255 8.26143 13.36963 0.002808 -0.001543 0.005454 4.54306 6.29035 17.18408 0.000665 -0.005128 -0.006436 2.14731 3.31114 13.36963 0.002808 -0.001543 0.005454 1.85176 0.09165 16.97533 0.007830 -0.003527 0.006164 4.73606 9.44764 13.91370 0.013753 -0.008548 0.002051 5.45699 5.04195 16.97533 0.007830 -0.003527 0.006164 1.13082 4.49734 13.91370 0.013753 -0.008548 0.002051 1.12749 4.60758 16.30656 0.009100 -0.001970 0.002756 5.74666 5.12374 13.92104 -0.005089 -0.003241 -0.006269 4.73272 9.55788 16.30656 0.009100 -0.001970 0.002756 2.14142 0.17345 13.92104 -0.005089 -0.003241 -0.006269 1.46992 6.08806 16.53969 0.002041 0.000849 0.001653 4.98936 3.83613 13.24256 0.004809 0.000571 -0.004263 5.07515 1.13776 16.53969 0.002041 0.000849 0.001653 1.38413 8.78643 13.24256 0.004809 0.000571 -0.004263 1.41092 7.88870 15.49055 0.010905 -0.001039 -0.005447 6.10433 1.99733 13.79326 0.011584 -0.012765 0.014832 5.01616 2.93840 15.49055 0.010905 -0.001039 -0.005447 2.49909 6.94763 13.79326 0.011584 -0.012765 0.014832 0.16567 7.02875 15.17488 -0.002763 -0.013214 -0.019752 0.32980 2.37421 14.42130 -0.005314 -0.011891 0.009615 3.77090 2.07846 15.17488 -0.002763 -0.013214 -0.019752 3.93504 7.32451 14.42130 -0.005314 -0.011891 0.009615 1.11649 1.17625 19.85391 -0.001297 -0.004242 0.001226 1.22984 6.95042 21.66990 -0.003760 -0.001149 -0.001692 4.72172 6.12654 19.85391 -0.001297 -0.004242 0.001226 4.83507 2.00012 21.66990 -0.003760 -0.001149 -0.001692 2.09828 0.05926 20.45573 -0.004055 -0.005920 -0.004830 2.10267 8.20504 21.56494 0.002738 0.000381 -0.002484 5.70351 5.00956 20.45573 -0.004055 -0.005920 -0.004830 5.70790 3.25475 21.56494 0.002738 0.000381 -0.002484 0.96690 4.96368 20.55587 -0.012307 -0.005783 -0.010109 0.99812 3.21832 21.55937 -0.008471 -0.004228 -0.006545 4.57214 0.01339 20.55587 -0.012307 -0.005783 -0.010109 4.60335 8.16862 21.55937 -0.008471 -0.004228 -0.006545 1.94440 6.10370 19.96633 -0.002430 0.002226 -0.007628 1.84792 1.96441 21.68726 -0.002085 -0.004167 0.009717 5.54963 1.15341 19.96633 -0.002430 0.002226 -0.007628 5.45315 6.91470 21.68726 -0.002085 -0.004167 0.009717 2.73196 5.71645 23.43483 0.000089 0.008437 -0.011163 2.49231 3.16345 18.89879 -0.002699 0.003181 -0.006631 6.33720 0.76615 23.43483 0.000089 0.008437 -0.011163 6.09754 8.11374 18.89879 -0.002699 0.003181 -0.006631 -0.05227 -0.48963 23.87214 -0.011008 0.002842 0.001787 0.49740 7.98354 18.91486 -0.014304 0.004041 0.000656 3.55296 4.46066 23.87214 -0.011008 0.002842 0.001787 4.10264 3.03324 18.91486 -0.014304 0.004041 0.000656 ----------------------------------------------------------------------------------- total drift: -0.017265 0.002922 -0.004620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7782660948 eV energy without entropy= -504.7782660921 energy(sigma->0) = -504.77826609 d Force = 0.4503221E-03[ 0.206E-03, 0.695E-03] d Energy = 0.4756850E-03-0.254E-04 d Force =-0.4633376E+01[-0.463E+01,-0.464E+01] d Ewald =-0.4633377E+01 0.983E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1266030E-04 (-0.2962637E-02) number of electron 320.0000009 magnetization augmentation part 24.2954303 magnetization free energy = -0.499465454651E+03 energy without entropy= -0.499465454648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5439188E-04 (-0.7351932E-04) number of electron 320.0000009 magnetization augmentation part 24.2953035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 0.8878 free energy = -0.499465509042E+03 energy without entropy= -0.499465509040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4451267E-05 (-0.2778678E-05) number of electron 320.0000009 magnetization augmentation part 24.2953035 magnetization free energy = -0.499465504591E+03 energy without entropy= -0.499465504588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6381 2 -41.6381 3 -44.6016 4 -44.6016 5-100.0770 6 -96.0172 7-100.0770 8 -96.0172 9 -79.8438 10 -75.6809 11 -79.8438 12 -75.6809 13 -80.1763 14 -75.2826 15 -80.1763 16 -75.2826 17 -79.4064 18 -76.1687 19 -79.4064 20 -76.1687 21 -79.7644 22 -75.9257 23 -79.7644 24 -75.9257 25 -78.5557 26 -77.0825 27 -78.5557 28 -77.0825 29 -78.4021 30 -76.6484 31 -78.4021 32 -76.6484 33 -77.5533 34 -77.2803 35 -77.5533 36 -77.2803 37 -80.7498 38 -80.7444 39 -80.7498 40 -80.7444 41 -80.7037 42 -80.5511 43 -80.7037 44 -80.5511 45 -81.6557 46 -79.8913 47 -81.6557 48 -79.8913 49 -42.4832 50 -39.3762 51 -42.4832 52 -39.3762 53 -42.3417 54 -40.4988 55 -42.3417 56 -40.4988 57 -42.2809 58 -39.8240 59 -42.2809 60 -39.8240 61 -41.8470 62 -39.7624 63 -41.8470 64 -39.7624 65 -41.3798 66 -39.7031 67 -41.3798 68 -39.7031 69 -40.0317 70 -40.9987 71 -40.0317 72 -40.9987 73 -43.7518 74 -44.1845 75 -43.7518 76 -44.1845 77 -44.1121 78 -44.1353 79 -44.1121 80 -44.1353 81 -44.0342 82 -44.0861 83 -44.0342 84 -44.0861 85 -43.4492 86 -44.0281 87 -43.4492 88 -44.0281 89 -45.5175 90 -43.2818 91 -45.5175 92 -43.2818 93 -45.4764 94 -43.2339 95 -45.4764 96 -43.2339 E-fermi : -1.7107 XC(G=0): -4.2412 alpha+bet : -3.1374 Fermi energy: -1.7106909265 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5243 2.00000 2 -28.5064 2.00000 3 -26.3589 2.00000 4 -26.3498 2.00000 5 -25.7222 2.00000 6 -25.6277 2.00000 7 -25.5201 2.00000 8 -25.4400 2.00000 9 -25.4159 2.00000 10 -25.1877 2.00000 11 -25.0607 2.00000 12 -25.0149 2.00000 13 -24.6151 2.00000 14 -24.6075 2.00000 15 -24.4352 2.00000 16 -24.4131 2.00000 17 -24.3845 2.00000 18 -24.3637 2.00000 19 -24.3206 2.00000 20 -24.3100 2.00000 21 -24.1427 2.00000 22 -24.0385 2.00000 23 -23.3158 2.00000 24 -23.2921 2.00000 25 -23.1331 2.00000 26 -23.1317 2.00000 27 -22.1756 2.00000 28 -22.1754 2.00000 29 -21.8201 2.00000 30 -21.8113 2.00000 31 -21.6133 2.00000 32 -21.5297 2.00000 33 -21.3041 2.00000 34 -21.1925 2.00000 35 -20.3677 2.00000 36 -20.3056 2.00000 37 -20.2801 2.00000 38 -20.2497 2.00000 39 -20.1001 2.00000 40 -20.0244 2.00000 41 -14.8412 2.00000 42 -14.4449 2.00000 43 -14.2199 2.00000 44 -14.1969 2.00000 45 -13.8606 2.00000 46 -13.7334 2.00000 47 -13.4657 2.00000 48 -13.1341 2.00000 49 -12.9605 2.00000 50 -12.8435 2.00000 51 -12.8338 2.00000 52 -12.8047 2.00000 53 -12.5962 2.00000 54 -12.5662 2.00000 55 -12.0670 2.00000 56 -11.8526 2.00000 57 -11.7667 2.00000 58 -11.6277 2.00000 59 -11.5732 2.00000 60 -11.3359 2.00000 61 -11.3064 2.00000 62 -11.2208 2.00000 63 -11.0181 2.00000 64 -10.8308 2.00000 65 -10.8116 2.00000 66 -10.7290 2.00000 67 -10.6867 2.00000 68 -10.6792 2.00000 69 -10.5874 2.00000 70 -10.4648 2.00000 71 -10.4073 2.00000 72 -10.2265 2.00000 73 -10.1701 2.00000 74 -10.0528 2.00000 75 -10.0365 2.00000 76 -10.0163 2.00000 77 -9.9736 2.00000 78 -9.7787 2.00000 79 -9.7481 2.00000 80 -9.7453 2.00000 81 -9.7326 2.00000 82 -9.6132 2.00000 83 -9.6017 2.00000 84 -9.4890 2.00000 85 -9.1697 2.00000 86 -8.8783 2.00000 87 -8.7150 2.00000 88 -8.6921 2.00000 89 -8.5033 2.00000 90 -8.4894 2.00000 91 -8.4829 2.00000 92 -8.3546 2.00000 93 -8.3510 2.00000 94 -8.3209 2.00000 95 -8.2058 2.00000 96 -8.1495 2.00000 97 -8.0881 2.00000 98 -8.0754 2.00000 99 -7.9674 2.00000 100 -7.9673 2.00000 101 -7.9040 2.00000 102 -7.8989 2.00000 103 -7.8885 2.00000 104 -7.8341 2.00000 105 -7.8147 2.00000 106 -7.8007 2.00000 107 -7.7451 2.00000 108 -7.7375 2.00000 109 -7.7206 2.00000 110 -7.5184 2.00000 111 -7.5053 2.00000 112 -7.4676 2.00000 113 -7.4458 2.00000 114 -7.3109 2.00000 115 -7.1303 2.00000 116 -6.9369 2.00000 117 -6.8009 2.00000 118 -6.7737 2.00000 119 -6.7533 2.00000 120 -6.7063 2.00000 121 -6.7061 2.00000 122 -6.6732 2.00000 123 -6.4805 2.00000 124 -6.4788 2.00000 125 -6.3356 2.00000 126 -6.3204 2.00000 127 -6.2294 2.00000 128 -6.2248 2.00000 129 -6.1775 2.00000 130 -6.0437 2.00000 131 -6.0356 2.00000 132 -5.9754 2.00000 133 -5.3834 2.00000 134 -5.3082 2.00000 135 -5.3063 2.00000 136 -5.1970 2.00000 137 -5.0303 2.00000 138 -4.9680 2.00000 139 -4.8360 2.00000 140 -4.7539 2.00000 141 -4.4954 2.00000 142 -4.4772 2.00000 143 -4.4204 2.00000 144 -4.2790 2.00000 145 -4.2630 2.00000 146 -4.1447 2.00000 147 -3.9207 2.00000 148 -3.8966 2.00000 149 -3.8010 2.00000 150 -3.7908 2.00000 151 -3.6922 2.00000 152 -3.6698 2.00000 153 -3.5629 2.00000 154 -3.4237 2.00000 155 -2.4548 2.00000 156 -2.3923 2.00000 157 -2.2369 2.00000 158 -2.1348 2.00000 159 -1.9334 2.00000 160 -1.9078 2.00000 161 -1.5169 0.00000 162 -0.3083 0.00000 163 -0.0082 0.00000 164 0.3531 0.00000 165 1.0390 0.00000 166 1.2508 0.00000 167 1.4936 0.00000 168 1.8462 0.00000 169 1.9599 0.00000 170 1.9737 0.00000 171 1.9940 0.00000 172 2.2253 0.00000 173 2.4524 0.00000 174 2.5158 0.00000 175 2.6907 0.00000 176 2.7750 0.00000 177 2.8627 0.00000 178 2.9522 0.00000 179 2.9927 0.00000 180 3.0080 0.00000 181 3.0118 0.00000 182 3.1656 0.00000 183 3.1836 0.00000 184 3.2805 0.00000 185 3.3605 0.00000 186 3.4882 0.00000 187 3.5585 0.00000 188 3.7430 0.00000 189 3.7633 0.00000 190 3.7798 0.00000 191 3.8087 0.00000 192 3.9499 0.00000 193 4.1195 0.00000 194 4.1286 0.00000 195 4.1564 0.00000 196 4.2132 0.00000 197 4.2904 0.00000 198 4.4567 0.00000 199 4.5112 0.00000 200 4.6292 0.00000 201 4.7114 0.00000 202 4.9426 0.00000 203 4.9711 0.00000 204 5.0333 0.00000 205 5.1746 0.00000 206 5.2372 0.00000 207 5.2888 0.00000 208 5.2912 0.00000 209 5.3256 0.00000 210 5.3509 0.00000 211 5.4769 0.00000 212 5.4994 0.00000 213 5.5648 0.00000 214 5.5888 0.00000 215 5.6460 0.00000 216 5.6531 0.00000 217 5.7285 0.00000 218 5.7877 0.00000 219 5.8273 0.00000 220 5.8755 0.00000 221 5.8987 0.00000 222 5.9598 0.00000 223 5.9677 0.00000 224 6.0570 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5177 2.00000 2 -28.5087 2.00000 3 -26.3562 2.00000 4 -26.3516 2.00000 5 -25.7037 2.00000 6 -25.6583 2.00000 7 -25.4970 2.00000 8 -25.4587 2.00000 9 -25.3700 2.00000 10 -25.2563 2.00000 11 -25.0539 2.00000 12 -25.0320 2.00000 13 -24.6711 2.00000 14 -24.6585 2.00000 15 -24.4302 2.00000 16 -24.4280 2.00000 17 -24.4179 2.00000 18 -24.4152 2.00000 19 -24.2103 2.00000 20 -24.1777 2.00000 21 -24.1203 2.00000 22 -24.0422 2.00000 23 -23.3109 2.00000 24 -23.2989 2.00000 25 -23.1330 2.00000 26 -23.1323 2.00000 27 -22.1726 2.00000 28 -22.1724 2.00000 29 -21.8480 2.00000 30 -21.8465 2.00000 31 -21.5686 2.00000 32 -21.5263 2.00000 33 -21.2676 2.00000 34 -21.2150 2.00000 35 -20.3488 2.00000 36 -20.3120 2.00000 37 -20.2849 2.00000 38 -20.2752 2.00000 39 -20.0750 2.00000 40 -20.0374 2.00000 41 -14.8151 2.00000 42 -14.6388 2.00000 43 -14.2146 2.00000 44 -14.2026 2.00000 45 -13.8658 2.00000 46 -13.7863 2.00000 47 -13.3225 2.00000 48 -13.2679 2.00000 49 -13.0850 2.00000 50 -13.0223 2.00000 51 -12.7787 2.00000 52 -12.7483 2.00000 53 -12.5681 2.00000 54 -12.5027 2.00000 55 -11.9787 2.00000 56 -11.9244 2.00000 57 -11.5939 2.00000 58 -11.5195 2.00000 59 -11.4820 2.00000 60 -11.2827 2.00000 61 -11.2549 2.00000 62 -11.2253 2.00000 63 -10.9706 2.00000 64 -10.8529 2.00000 65 -10.8127 2.00000 66 -10.7606 2.00000 67 -10.7213 2.00000 68 -10.6419 2.00000 69 -10.5744 2.00000 70 -10.4824 2.00000 71 -10.2888 2.00000 72 -10.2150 2.00000 73 -10.1102 2.00000 74 -10.0709 2.00000 75 -10.0351 2.00000 76 -9.9921 2.00000 77 -9.9689 2.00000 78 -9.9633 2.00000 79 -9.7722 2.00000 80 -9.7543 2.00000 81 -9.6842 2.00000 82 -9.5800 2.00000 83 -9.5569 2.00000 84 -9.4582 2.00000 85 -9.1205 2.00000 86 -8.8803 2.00000 87 -8.8060 2.00000 88 -8.7119 2.00000 89 -8.5724 2.00000 90 -8.5484 2.00000 91 -8.3936 2.00000 92 -8.3639 2.00000 93 -8.3149 2.00000 94 -8.2822 2.00000 95 -8.2029 2.00000 96 -8.1199 2.00000 97 -8.0930 2.00000 98 -8.0786 2.00000 99 -8.0518 2.00000 100 -8.0313 2.00000 101 -8.0085 2.00000 102 -7.9704 2.00000 103 -7.9271 2.00000 104 -7.8239 2.00000 105 -7.8080 2.00000 106 -7.7568 2.00000 107 -7.7313 2.00000 108 -7.7015 2.00000 109 -7.6513 2.00000 110 -7.5261 2.00000 111 -7.4903 2.00000 112 -7.4833 2.00000 113 -7.4440 2.00000 114 -7.4356 2.00000 115 -7.0705 2.00000 116 -7.0287 2.00000 117 -6.8255 2.00000 118 -6.8112 2.00000 119 -6.7271 2.00000 120 -6.7090 2.00000 121 -6.6737 2.00000 122 -6.6261 2.00000 123 -6.4124 2.00000 124 -6.3988 2.00000 125 -6.3409 2.00000 126 -6.3296 2.00000 127 -6.2826 2.00000 128 -6.1997 2.00000 129 -6.1758 2.00000 130 -6.1591 2.00000 131 -6.0902 2.00000 132 -6.0660 2.00000 133 -5.3830 2.00000 134 -5.3495 2.00000 135 -5.2945 2.00000 136 -5.2089 2.00000 137 -5.0063 2.00000 138 -4.9698 2.00000 139 -4.8209 2.00000 140 -4.7872 2.00000 141 -4.4928 2.00000 142 -4.4880 2.00000 143 -4.3623 2.00000 144 -4.3068 2.00000 145 -4.2676 2.00000 146 -4.2210 2.00000 147 -3.9354 2.00000 148 -3.9276 2.00000 149 -3.7750 2.00000 150 -3.7625 2.00000 151 -3.6928 2.00000 152 -3.6912 2.00000 153 -3.5175 2.00000 154 -3.4484 2.00000 155 -2.4254 2.00000 156 -2.3958 2.00000 157 -2.2077 2.00000 158 -2.1573 2.00000 159 -1.9342 2.00000 160 -1.9222 2.00000 161 -1.1702 0.00000 162 -0.4587 0.00000 163 0.3373 0.00000 164 0.4236 0.00000 165 0.7580 0.00000 166 1.1563 0.00000 167 1.5172 0.00000 168 1.6128 0.00000 169 1.7913 0.00000 170 1.8593 0.00000 171 2.1878 0.00000 172 2.3475 0.00000 173 2.4639 0.00000 174 2.4843 0.00000 175 2.5929 0.00000 176 2.7334 0.00000 177 2.7689 0.00000 178 2.9270 0.00000 179 3.0719 0.00000 180 3.0895 0.00000 181 3.1397 0.00000 182 3.1617 0.00000 183 3.3018 0.00000 184 3.3777 0.00000 185 3.3812 0.00000 186 3.4826 0.00000 187 3.5312 0.00000 188 3.7076 0.00000 189 3.7709 0.00000 190 3.8311 0.00000 191 3.8968 0.00000 192 4.0474 0.00000 193 4.1861 0.00000 194 4.2243 0.00000 195 4.2778 0.00000 196 4.3705 0.00000 197 4.4639 0.00000 198 4.5200 0.00000 199 4.6193 0.00000 200 4.6470 0.00000 201 4.8061 0.00000 202 4.8151 0.00000 203 4.8849 0.00000 204 4.9886 0.00000 205 5.0122 0.00000 206 5.1190 0.00000 207 5.1334 0.00000 208 5.2127 0.00000 209 5.2960 0.00000 210 5.4131 0.00000 211 5.4221 0.00000 212 5.5087 0.00000 213 5.5322 0.00000 214 5.5523 0.00000 215 5.6404 0.00000 216 5.6461 0.00000 217 5.7523 0.00000 218 5.7907 0.00000 219 5.8088 0.00000 220 5.8441 0.00000 221 5.9124 0.00000 222 5.9345 0.00000 223 6.0125 0.00000 224 6.0272 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5154 2.00000 2 -28.5154 2.00000 3 -26.3542 2.00000 4 -26.3542 2.00000 5 -25.6693 2.00000 6 -25.6693 2.00000 7 -25.5383 2.00000 8 -25.5383 2.00000 9 -25.2181 2.00000 10 -25.2181 2.00000 11 -25.0744 2.00000 12 -25.0744 2.00000 13 -24.6096 2.00000 14 -24.6096 2.00000 15 -24.4242 2.00000 16 -24.4242 2.00000 17 -24.3737 2.00000 18 -24.3737 2.00000 19 -24.3162 2.00000 20 -24.3162 2.00000 21 -24.0860 2.00000 22 -24.0860 2.00000 23 -23.3043 2.00000 24 -23.3043 2.00000 25 -23.1326 2.00000 26 -23.1326 2.00000 27 -22.1755 2.00000 28 -22.1755 2.00000 29 -21.8172 2.00000 30 -21.8172 2.00000 31 -21.5692 2.00000 32 -21.5692 2.00000 33 -21.2527 2.00000 34 -21.2527 2.00000 35 -20.3324 2.00000 36 -20.3324 2.00000 37 -20.2642 2.00000 38 -20.2642 2.00000 39 -20.0635 2.00000 40 -20.0635 2.00000 41 -14.6954 2.00000 42 -14.6954 2.00000 43 -14.2089 2.00000 44 -14.2089 2.00000 45 -13.6233 2.00000 46 -13.6233 2.00000 47 -13.4350 2.00000 48 -13.4350 2.00000 49 -12.9061 2.00000 50 -12.9061 2.00000 51 -12.8187 2.00000 52 -12.8187 2.00000 53 -12.6214 2.00000 54 -12.6214 2.00000 55 -11.9107 2.00000 56 -11.9107 2.00000 57 -11.6384 2.00000 58 -11.6384 2.00000 59 -11.4813 2.00000 60 -11.4813 2.00000 61 -11.2873 2.00000 62 -11.2873 2.00000 63 -10.9020 2.00000 64 -10.9020 2.00000 65 -10.7700 2.00000 66 -10.7700 2.00000 67 -10.7394 2.00000 68 -10.7394 2.00000 69 -10.5731 2.00000 70 -10.5731 2.00000 71 -10.2862 2.00000 72 -10.2862 2.00000 73 -10.0889 2.00000 74 -10.0889 2.00000 75 -10.0200 2.00000 76 -10.0200 2.00000 77 -9.8353 2.00000 78 -9.8353 2.00000 79 -9.7235 2.00000 80 -9.7235 2.00000 81 -9.7024 2.00000 82 -9.7024 2.00000 83 -9.5734 2.00000 84 -9.5734 2.00000 85 -8.9909 2.00000 86 -8.9909 2.00000 87 -8.7013 2.00000 88 -8.7013 2.00000 89 -8.5125 2.00000 90 -8.5125 2.00000 91 -8.4464 2.00000 92 -8.4464 2.00000 93 -8.3279 2.00000 94 -8.3279 2.00000 95 -8.1464 2.00000 96 -8.1464 2.00000 97 -8.0809 2.00000 98 -8.0809 2.00000 99 -8.0148 2.00000 100 -8.0148 2.00000 101 -7.9436 2.00000 102 -7.9436 2.00000 103 -7.8447 2.00000 104 -7.8447 2.00000 105 -7.7526 2.00000 106 -7.7526 2.00000 107 -7.7284 2.00000 108 -7.7284 2.00000 109 -7.5577 2.00000 110 -7.5577 2.00000 111 -7.4768 2.00000 112 -7.4768 2.00000 113 -7.4394 2.00000 114 -7.4394 2.00000 115 -7.0823 2.00000 116 -7.0823 2.00000 117 -6.8720 2.00000 118 -6.8720 2.00000 119 -6.7038 2.00000 120 -6.7038 2.00000 121 -6.6670 2.00000 122 -6.6670 2.00000 123 -6.4352 2.00000 124 -6.4352 2.00000 125 -6.3048 2.00000 126 -6.3048 2.00000 127 -6.2047 2.00000 128 -6.2047 2.00000 129 -6.1475 2.00000 130 -6.1475 2.00000 131 -6.0124 2.00000 132 -6.0124 2.00000 133 -5.3230 2.00000 134 -5.3230 2.00000 135 -5.2426 2.00000 136 -5.2426 2.00000 137 -5.0138 2.00000 138 -5.0138 2.00000 139 -4.7890 2.00000 140 -4.7890 2.00000 141 -4.4754 2.00000 142 -4.4754 2.00000 143 -4.3240 2.00000 144 -4.3240 2.00000 145 -4.2531 2.00000 146 -4.2531 2.00000 147 -3.9251 2.00000 148 -3.9251 2.00000 149 -3.7635 2.00000 150 -3.7635 2.00000 151 -3.7110 2.00000 152 -3.7110 2.00000 153 -3.4861 2.00000 154 -3.4861 2.00000 155 -2.4152 2.00000 156 -2.4152 2.00000 157 -2.1855 2.00000 158 -2.1855 2.00000 159 -1.9265 2.00000 160 -1.9265 2.00000 161 -1.0965 0.00000 162 -1.0965 0.00000 163 0.4050 0.00000 164 0.4050 0.00000 165 1.2283 0.00000 166 1.2283 0.00000 167 1.5760 0.00000 168 1.5760 0.00000 169 1.8897 0.00000 170 1.8897 0.00000 171 2.1541 0.00000 172 2.1541 0.00000 173 2.4728 0.00000 174 2.4728 0.00000 175 2.6505 0.00000 176 2.6505 0.00000 177 2.9071 0.00000 178 2.9071 0.00000 179 3.0176 0.00000 180 3.0176 0.00000 181 3.1125 0.00000 182 3.1125 0.00000 183 3.2368 0.00000 184 3.2368 0.00000 185 3.4070 0.00000 186 3.4070 0.00000 187 3.5969 0.00000 188 3.5969 0.00000 189 3.7461 0.00000 190 3.7461 0.00000 191 3.9378 0.00000 192 3.9378 0.00000 193 4.2840 0.00000 194 4.2840 0.00000 195 4.4024 0.00000 196 4.4024 0.00000 197 4.4957 0.00000 198 4.4957 0.00000 199 4.6084 0.00000 200 4.6084 0.00000 201 4.7670 0.00000 202 4.7670 0.00000 203 4.9480 0.00000 204 4.9480 0.00000 205 4.9992 0.00000 206 4.9992 0.00000 207 5.1911 0.00000 208 5.1911 0.00000 209 5.2123 0.00000 210 5.2123 0.00000 211 5.4435 0.00000 212 5.4435 0.00000 213 5.5398 0.00000 214 5.5398 0.00000 215 5.6226 0.00000 216 5.6226 0.00000 217 5.6980 0.00000 218 5.6980 0.00000 219 5.8316 0.00000 220 5.8316 0.00000 221 5.9169 0.00000 222 5.9169 0.00000 223 5.9627 0.00000 224 5.9627 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5134 2.00000 2 -28.5130 2.00000 3 -26.3550 2.00000 4 -26.3526 2.00000 5 -25.6643 2.00000 6 -25.6493 2.00000 7 -25.5627 2.00000 8 -25.5532 2.00000 9 -25.2173 2.00000 10 -25.1943 2.00000 11 -25.0976 2.00000 12 -25.0858 2.00000 13 -24.6757 2.00000 14 -24.6725 2.00000 15 -24.4263 2.00000 16 -24.4239 2.00000 17 -24.4223 2.00000 18 -24.4139 2.00000 19 -24.1974 2.00000 20 -24.1950 2.00000 21 -24.0756 2.00000 22 -24.0741 2.00000 23 -23.3118 2.00000 24 -23.2975 2.00000 25 -23.1342 2.00000 26 -23.1319 2.00000 27 -22.1749 2.00000 28 -22.1702 2.00000 29 -21.8553 2.00000 30 -21.8447 2.00000 31 -21.5561 2.00000 32 -21.5249 2.00000 33 -21.2727 2.00000 34 -21.2182 2.00000 35 -20.3491 2.00000 36 -20.3159 2.00000 37 -20.2779 2.00000 38 -20.2779 2.00000 39 -20.0818 2.00000 40 -20.0305 2.00000 41 -14.7692 2.00000 42 -14.7204 2.00000 43 -14.2177 2.00000 44 -14.2001 2.00000 45 -13.7391 2.00000 46 -13.7217 2.00000 47 -13.4144 2.00000 48 -13.3572 2.00000 49 -13.0842 2.00000 50 -13.0440 2.00000 51 -12.8088 2.00000 52 -12.7367 2.00000 53 -12.5488 2.00000 54 -12.5382 2.00000 55 -11.8588 2.00000 56 -11.7727 2.00000 57 -11.6782 2.00000 58 -11.6504 2.00000 59 -11.4448 2.00000 60 -11.3208 2.00000 61 -11.2977 2.00000 62 -11.1359 2.00000 63 -10.9696 2.00000 64 -10.8723 2.00000 65 -10.8033 2.00000 66 -10.7899 2.00000 67 -10.7332 2.00000 68 -10.6618 2.00000 69 -10.5992 2.00000 70 -10.4493 2.00000 71 -10.2341 2.00000 72 -10.2222 2.00000 73 -10.0807 2.00000 74 -10.0801 2.00000 75 -10.0300 2.00000 76 -9.9864 2.00000 77 -9.9756 2.00000 78 -9.9356 2.00000 79 -9.7360 2.00000 80 -9.6822 2.00000 81 -9.6772 2.00000 82 -9.6734 2.00000 83 -9.5520 2.00000 84 -9.5302 2.00000 85 -9.0717 2.00000 86 -9.0167 2.00000 87 -8.7527 2.00000 88 -8.7393 2.00000 89 -8.6186 2.00000 90 -8.5582 2.00000 91 -8.3959 2.00000 92 -8.3719 2.00000 93 -8.2906 2.00000 94 -8.2786 2.00000 95 -8.1658 2.00000 96 -8.1614 2.00000 97 -8.1052 2.00000 98 -8.0905 2.00000 99 -8.0398 2.00000 100 -8.0382 2.00000 101 -7.9803 2.00000 102 -7.9678 2.00000 103 -7.8826 2.00000 104 -7.8455 2.00000 105 -7.7735 2.00000 106 -7.7485 2.00000 107 -7.6631 2.00000 108 -7.6551 2.00000 109 -7.5751 2.00000 110 -7.5537 2.00000 111 -7.5456 2.00000 112 -7.4596 2.00000 113 -7.4416 2.00000 114 -7.3946 2.00000 115 -7.1696 2.00000 116 -7.0320 2.00000 117 -6.9735 2.00000 118 -6.7575 2.00000 119 -6.7288 2.00000 120 -6.7146 2.00000 121 -6.6591 2.00000 122 -6.6415 2.00000 123 -6.4582 2.00000 124 -6.3801 2.00000 125 -6.3492 2.00000 126 -6.2750 2.00000 127 -6.2578 2.00000 128 -6.2183 2.00000 129 -6.1778 2.00000 130 -6.1624 2.00000 131 -6.0795 2.00000 132 -6.0680 2.00000 133 -5.4086 2.00000 134 -5.3269 2.00000 135 -5.2853 2.00000 136 -5.1851 2.00000 137 -5.0140 2.00000 138 -4.9436 2.00000 139 -4.8291 2.00000 140 -4.8252 2.00000 141 -4.5250 2.00000 142 -4.4165 2.00000 143 -4.3814 2.00000 144 -4.3260 2.00000 145 -4.2467 2.00000 146 -4.2270 2.00000 147 -3.9360 2.00000 148 -3.9209 2.00000 149 -3.8180 2.00000 150 -3.7333 2.00000 151 -3.7036 2.00000 152 -3.7027 2.00000 153 -3.4979 2.00000 154 -3.4466 2.00000 155 -2.4348 2.00000 156 -2.3958 2.00000 157 -2.2156 2.00000 158 -2.1438 2.00000 159 -1.9345 2.00000 160 -1.9177 2.00000 161 -0.9061 0.00000 162 -0.7541 0.00000 163 0.2066 0.00000 164 0.3146 0.00000 165 0.9167 0.00000 166 1.0808 0.00000 167 1.5472 0.00000 168 1.6878 0.00000 169 2.0536 0.00000 170 2.0963 0.00000 171 2.1180 0.00000 172 2.2960 0.00000 173 2.4867 0.00000 174 2.5507 0.00000 175 2.6452 0.00000 176 2.6761 0.00000 177 2.8425 0.00000 178 2.9184 0.00000 179 2.9983 0.00000 180 3.1185 0.00000 181 3.1448 0.00000 182 3.1708 0.00000 183 3.2434 0.00000 184 3.2653 0.00000 185 3.3425 0.00000 186 3.4293 0.00000 187 3.5964 0.00000 188 3.6246 0.00000 189 3.7058 0.00000 190 3.7230 0.00000 191 3.8862 0.00000 192 3.9161 0.00000 193 4.1691 0.00000 194 4.1719 0.00000 195 4.3327 0.00000 196 4.3986 0.00000 197 4.4834 0.00000 198 4.4953 0.00000 199 4.6615 0.00000 200 4.6970 0.00000 201 4.8015 0.00000 202 4.8385 0.00000 203 4.8598 0.00000 204 4.9767 0.00000 205 5.0094 0.00000 206 5.0168 0.00000 207 5.0610 0.00000 208 5.1994 0.00000 209 5.2595 0.00000 210 5.3546 0.00000 211 5.4126 0.00000 212 5.4989 0.00000 213 5.5902 0.00000 214 5.6052 0.00000 215 5.6562 0.00000 216 5.6627 0.00000 217 5.6932 0.00000 218 5.7327 0.00000 219 5.7770 0.00000 220 5.8391 0.00000 221 5.8830 0.00000 222 5.8856 0.00000 223 5.9391 0.00000 224 6.0165 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289142 Edisp (eV): -5.31283 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78719.48439 79112.81277-85629.96789 -392.59121 384.08507 323.69721 Hartree 83496.18829 83832.60520-77868.99977 -200.40959 187.35666 188.00599 E(xc) -1470.75924 -1470.15924 -1473.85195 -0.92707 1.02943 0.87749 Local ************************159133.36010 556.68039 -532.27500 -484.75221 n-local -842.96387 -835.64410 -856.97246 -2.97864 0.76367 1.07055 augment 207.14372 208.86251 220.02212 2.32225 -2.54228 -1.65007 Kinetic 6068.35661 6079.91935 6266.54917 38.29978 -38.09032 -28.29881 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70910 -6.44639 -5.83211 0.07759 -0.12824 -0.00859 ------------------------------------------------------------------------------------- Total 3.24018 1.29639 -2.95415 0.47349 0.19899 -1.05845 in kB 2.79693 1.11905 -2.55003 0.40872 0.17177 -0.91365 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.333E+01 0.159E+01 0.145E+03 -.275E+01 -.106E+01 -.146E+03 -.581E+00 -.545E+00 0.151E+01 0.566E-04 -.450E-03 0.819E-03 0.333E+01 0.159E+01 0.145E+03 -.275E+01 -.106E+01 -.146E+03 -.581E+00 -.545E+00 0.151E+01 0.566E-04 -.450E-03 0.819E-03 -.675E-01 0.589E+00 -.280E+03 -.170E+00 -.121E+01 0.279E+03 0.234E+00 0.640E+00 0.110E+01 0.320E-03 0.370E-03 -.639E-03 -.675E-01 0.589E+00 -.280E+03 -.170E+00 -.121E+01 0.279E+03 0.234E+00 0.640E+00 0.110E+01 0.320E-03 0.370E-03 -.639E-03 -.914E+01 -.655E+01 -.289E+03 0.784E+01 0.811E+01 0.283E+03 0.131E+01 -.155E+01 0.593E+01 -.531E-02 -.147E-02 -.945E-03 0.518E+01 0.209E+01 0.992E+03 -.640E+01 -.499E+01 -.998E+03 0.122E+01 0.289E+01 0.616E+01 -.194E-02 0.426E-02 0.293E-02 -.914E+01 -.655E+01 -.289E+03 0.784E+01 0.811E+01 0.283E+03 0.131E+01 -.155E+01 0.593E+01 -.531E-02 -.147E-02 -.945E-03 0.518E+01 0.209E+01 0.992E+03 -.640E+01 -.499E+01 -.998E+03 0.122E+01 0.289E+01 0.616E+01 -.194E-02 0.426E-02 0.293E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.218E+02 0.991E+01 0.237E-02 -.894E-02 -.276E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.551E-02 0.472E-03 0.339E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.130E+03 0.168E+03 -.357E+02 0.218E+02 0.991E+01 0.237E-02 -.894E-02 -.276E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.551E-02 0.472E-03 0.339E-02 -.148E+02 -.893E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 -.375E-02 0.191E-02 0.117E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.277E+03 -.128E+04 -.299E+01 0.422E+02 0.330E+02 -.394E-02 -.720E-02 -.768E-02 -.148E+02 -.893E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 -.375E-02 0.191E-02 0.117E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.277E+03 -.128E+04 -.299E+01 0.422E+02 0.330E+02 -.394E-02 -.720E-02 -.768E-02 0.689E+01 -.203E+03 0.345E+02 -.910E+01 0.243E+03 -.653E+02 0.220E+01 -.409E+02 0.308E+02 -.283E-02 -.170E-02 -.151E-02 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.294E+02 -.668E-02 0.675E-02 0.115E-01 0.689E+01 -.203E+03 0.345E+02 -.910E+01 0.243E+03 -.653E+02 0.220E+01 -.409E+02 0.308E+02 -.283E-02 -.170E-02 -.151E-02 0.606E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.294E+02 -.668E-02 0.675E-02 0.115E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.519E-02 0.607E-02 0.448E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.724E+01 -.192E-01 0.839E-03 0.176E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.519E-02 0.607E-02 0.448E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.724E+01 -.192E-01 0.839E-03 0.176E-02 -.485E+01 -.161E+02 0.195E+03 -.106E+02 0.996E+01 -.230E+03 0.154E+02 0.613E+01 0.347E+02 -.108E-01 0.687E-03 0.556E-02 0.158E+02 0.302E+02 0.595E+03 -.676E+01 -.415E+02 -.568E+03 -.906E+01 0.113E+02 -.265E+02 -.232E-02 0.253E-02 0.313E-02 -.485E+01 -.161E+02 0.195E+03 -.106E+02 0.996E+01 -.230E+03 0.154E+02 0.613E+01 0.347E+02 -.108E-01 0.687E-03 0.556E-02 0.158E+02 0.302E+02 0.595E+03 -.676E+01 -.415E+02 -.568E+03 -.906E+01 0.113E+02 -.265E+02 -.232E-02 0.253E-02 0.313E-02 -.376E+02 0.405E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.957E+01 -.193E+02 -.356E-02 0.504E-02 -.576E-02 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.226E+02 -.711E+01 -.118E+02 -.509E-02 0.351E-03 0.559E-02 -.376E+02 0.405E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.957E+01 -.193E+02 -.356E-02 0.504E-02 -.576E-02 0.447E+02 -.545E+02 0.731E+03 -.673E+02 0.616E+02 -.719E+03 0.226E+02 -.711E+01 -.118E+02 -.509E-02 0.351E-03 0.559E-02 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.386E+02 -.139E+03 0.206E+02 -.905E+01 -.312E+02 -.560E-02 0.482E-02 -.146E-02 -.579E+02 -.905E+01 0.521E+03 0.444E+02 -.412E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.281E-02 0.139E-02 -.366E-02 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.386E+02 -.139E+03 0.206E+02 -.905E+01 -.312E+02 -.560E-02 0.482E-02 -.146E-02 -.579E+02 -.905E+01 0.521E+03 0.444E+02 -.412E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.281E-02 0.139E-02 -.366E-02 0.321E+01 -.730E+01 -.755E+03 -.210E+02 0.871E+01 0.783E+03 0.178E+02 -.138E+01 -.280E+02 -.532E-03 -.670E-02 -.641E-02 0.318E+02 0.765E+01 -.108E+04 -.525E+02 0.887E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.102E-01 0.795E-03 0.149E-02 0.321E+01 -.730E+01 -.755E+03 -.210E+02 0.871E+01 0.783E+03 0.178E+02 -.138E+01 -.280E+02 -.532E-03 -.670E-02 -.641E-02 0.318E+02 0.765E+01 -.108E+04 -.525E+02 0.887E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.102E-01 0.795E-03 0.149E-02 0.258E+01 0.627E+00 -.787E+03 0.140E+02 0.199E+01 0.814E+03 -.166E+02 -.260E+01 -.268E+02 0.110E-01 0.151E-02 0.789E-03 -.335E+02 0.103E+02 -.108E+04 0.557E+02 0.674E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 0.957E-03 0.905E-03 -.808E-03 0.258E+01 0.627E+00 -.787E+03 0.140E+02 0.199E+01 0.814E+03 -.166E+02 -.260E+01 -.268E+02 0.110E-01 0.151E-02 0.789E-03 -.335E+02 0.103E+02 -.108E+04 0.557E+02 0.674E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 0.957E-03 0.905E-03 -.808E-03 -.305E+02 -.329E+02 -.110E+04 0.559E+02 0.379E+02 0.107E+04 -.254E+02 -.503E+01 0.333E+02 0.347E-02 0.499E-03 0.939E-03 0.624E+01 -.937E+01 -.394E+03 -.497E+01 0.251E+02 0.419E+03 -.127E+01 -.157E+02 -.245E+02 0.111E-01 -.257E-02 0.726E-03 -.305E+02 -.329E+02 -.110E+04 0.559E+02 0.379E+02 0.107E+04 -.254E+02 -.503E+01 0.333E+02 0.347E-02 0.499E-03 0.939E-03 0.624E+01 -.937E+01 -.394E+03 -.497E+01 0.251E+02 0.419E+03 -.127E+01 -.157E+02 -.245E+02 0.111E-01 -.257E-02 0.726E-03 0.940E+01 -.533E+02 -.245E+02 -.111E+02 0.597E+02 0.296E+02 0.170E+01 -.639E+01 -.507E+01 -.421E-03 -.502E-03 0.148E-03 0.135E+01 0.121E+02 0.174E+03 0.382E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.268E-04 -.256E-03 0.132E-03 0.940E+01 -.533E+02 -.245E+02 -.111E+02 0.597E+02 0.296E+02 0.170E+01 -.639E+01 -.507E+01 -.421E-03 -.502E-03 0.148E-03 0.135E+01 0.121E+02 0.174E+03 0.382E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 -.268E-04 -.256E-03 0.132E-03 -.500E+02 0.312E+02 -.390E+01 0.562E+02 -.356E+02 0.716E+01 -.621E+01 0.444E+01 -.323E+01 -.327E-03 -.421E-03 0.415E-03 0.408E+02 -.234E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.190E-03 -.294E-03 0.793E-03 -.500E+02 0.312E+02 -.390E+01 0.562E+02 -.356E+02 0.716E+01 -.621E+01 0.444E+01 -.323E+01 -.327E-03 -.421E-03 0.415E-03 0.408E+02 -.234E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.504E+01 0.220E+01 0.190E-03 -.294E-03 0.793E-03 0.564E+02 0.510E+02 0.560E+02 -.624E+02 -.560E+02 -.587E+02 0.606E+01 0.501E+01 0.275E+01 -.150E-03 0.722E-03 -.193E-03 -.345E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.280E+00 -.120E-03 0.398E-03 0.835E-03 0.564E+02 0.510E+02 0.560E+02 -.624E+02 -.560E+02 -.587E+02 0.606E+01 0.501E+01 0.275E+01 -.150E-03 0.722E-03 -.193E-03 -.345E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.280E+00 -.120E-03 0.398E-03 0.835E-03 0.251E+02 -.581E+02 0.227E+02 -.281E+02 0.655E+02 -.234E+02 0.290E+01 -.732E+01 0.646E+00 -.923E-04 0.211E-03 -.214E-04 -.879E+01 0.223E+02 0.190E+03 0.939E+01 -.278E+02 -.195E+03 -.583E+00 0.547E+01 0.477E+01 -.924E-03 0.182E-03 0.642E-03 0.251E+02 -.581E+02 0.227E+02 -.281E+02 0.655E+02 -.234E+02 0.290E+01 -.732E+01 0.646E+00 -.923E-04 0.211E-03 -.214E-04 -.879E+01 0.223E+02 0.190E+03 0.939E+01 -.278E+02 -.195E+03 -.583E+00 0.547E+01 0.477E+01 -.924E-03 0.182E-03 0.642E-03 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.774E+02 -.722E+01 -.149E+01 0.312E+01 -.668E-03 0.277E-03 0.185E-03 0.116E+01 -.258E+01 0.162E+03 -.452E+01 0.311E+01 -.166E+03 0.339E+01 -.543E+00 0.468E+01 0.304E-03 -.200E-03 0.115E-02 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.774E+02 -.722E+01 -.149E+01 0.312E+01 -.668E-03 0.277E-03 0.185E-03 0.116E+01 -.258E+01 0.162E+03 -.452E+01 0.311E+01 -.166E+03 0.339E+01 -.543E+00 0.468E+01 0.304E-03 -.200E-03 0.115E-02 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.303E+02 -.862E+02 0.218E+01 0.384E+01 0.386E+01 -.457E-03 0.183E-03 0.134E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.681E+01 -.398E+01 0.163E+01 0.261E-03 0.292E-03 -.543E-04 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.303E+02 -.862E+02 0.218E+01 0.384E+01 0.386E+01 -.457E-03 0.183E-03 0.134E-03 -.597E+02 -.338E+02 0.115E+03 0.665E+02 0.378E+02 -.116E+03 -.681E+01 -.398E+01 0.163E+01 0.261E-03 0.292E-03 -.543E-04 0.294E+01 -.210E+02 -.402E+02 -.411E+01 0.252E+02 0.346E+02 0.118E+01 -.427E+01 0.567E+01 -.872E-04 -.509E-03 -.622E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.305E+00 0.721E+01 0.243E+01 0.964E-03 0.676E-04 -.135E-03 0.294E+01 -.210E+02 -.402E+02 -.411E+01 0.252E+02 0.346E+02 0.118E+01 -.427E+01 0.567E+01 -.872E-04 -.509E-03 -.622E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.305E+00 0.721E+01 0.243E+01 0.964E-03 0.676E-04 -.135E-03 -.494E+02 0.133E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.138E+01 -.269E-03 -.489E-03 -.535E-03 -.512E+02 -.198E+02 -.148E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 0.218E-03 -.142E-03 -.586E-04 -.494E+02 0.133E+02 -.104E+03 0.557E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.138E+01 -.269E-03 -.489E-03 -.535E-03 -.512E+02 -.198E+02 -.148E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 0.218E-03 -.142E-03 -.586E-04 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.138E-03 -.258E-04 -.995E-05 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.206E+02 0.144E+03 0.653E+01 -.241E+01 0.313E+01 -.181E-03 -.343E-04 -.126E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.599E+01 0.399E+01 0.156E+01 0.138E-03 -.258E-04 -.995E-05 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.206E+02 0.144E+03 0.653E+01 -.241E+01 0.313E+01 -.181E-03 -.343E-04 -.126E-03 -.322E+01 -.138E+02 -.488E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.379E+01 0.520E+01 0.788E-03 0.185E-03 0.203E-03 -.128E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.478E-01 0.744E+01 0.216E+01 0.313E-04 -.778E-04 -.903E-04 -.322E+01 -.138E+02 -.488E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.379E+01 0.520E+01 0.788E-03 0.185E-03 0.203E-03 -.128E+02 0.654E+02 -.152E+03 0.129E+02 -.729E+02 0.150E+03 -.478E-01 0.744E+01 0.216E+01 0.313E-04 -.778E-04 -.903E-04 0.602E+02 -.541E+02 -.210E+03 -.663E+02 0.595E+02 0.213E+03 0.611E+01 -.540E+01 -.221E+01 0.805E-04 -.129E-03 0.156E-03 0.386E+02 0.113E+02 -.407E+01 -.452E+02 -.130E+02 0.240E-01 0.665E+01 0.165E+01 0.400E+01 0.471E-03 -.488E-03 -.292E-03 0.602E+02 -.541E+02 -.210E+03 -.663E+02 0.595E+02 0.213E+03 0.611E+01 -.540E+01 -.221E+01 0.805E-04 -.129E-03 0.156E-03 0.386E+02 0.113E+02 -.407E+01 -.452E+02 -.130E+02 0.240E-01 0.665E+01 0.165E+01 0.400E+01 0.471E-03 -.488E-03 -.292E-03 -.114E+02 0.533E+02 -.246E+03 0.126E+02 -.590E+02 0.252E+03 -.116E+01 0.576E+01 -.608E+01 0.614E-03 0.547E-04 -.305E-03 -.331E+02 0.223E+02 -.641E+01 0.394E+02 -.250E+02 0.254E+01 -.633E+01 0.270E+01 0.384E+01 0.376E-03 0.259E-03 0.181E-03 -.114E+02 0.533E+02 -.246E+03 0.126E+02 -.590E+02 0.252E+03 -.116E+01 0.576E+01 -.608E+01 0.614E-03 0.547E-04 -.305E-03 -.331E+02 0.223E+02 -.641E+01 0.394E+02 -.250E+02 0.254E+01 -.633E+01 0.270E+01 0.384E+01 0.376E-03 0.259E-03 0.181E-03 ----------------------------------------------------------------------------------------------- -.198E+01 0.373E+02 0.150E+03 -.263E-12 0.117E-12 0.430E-11 0.205E+01 -.374E+02 -.150E+03 -.691E-01 0.189E-01 0.223E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22626 -0.12167 15.13543 0.001408 0.005189 -0.004910 3.37898 4.82863 15.13543 0.001408 0.005189 -0.004910 6.95225 9.13550 21.22731 -0.006150 0.007237 0.002105 3.34702 4.18520 21.22731 -0.006150 0.007237 0.002105 3.25333 8.19396 19.00996 0.019974 0.005671 -0.004064 3.81257 1.51094 12.62347 -0.002458 -0.002315 -0.003805 6.85857 3.24366 19.00996 0.019974 0.005671 -0.004064 0.20733 6.46124 12.62347 -0.002458 -0.002315 -0.003805 0.89308 2.45554 18.78878 -0.006256 -0.010433 -0.005030 6.31745 7.39435 12.30370 -0.011711 0.024531 0.006437 4.49831 7.40584 18.78878 -0.006256 -0.010433 -0.005030 2.71222 2.44406 12.30370 -0.011711 0.024531 0.006437 3.33826 8.74442 20.48001 -0.020049 0.006820 0.005212 3.89713 0.35262 11.77027 0.011849 -0.032552 -0.028089 6.94350 3.79413 20.48001 -0.020049 0.006820 0.005212 0.29189 5.30291 11.77027 0.011849 -0.032552 -0.028089 3.12075 9.33837 18.13773 -0.013056 0.001285 0.000401 3.56970 0.99223 14.09429 0.003202 -0.001563 0.028858 6.72599 4.38808 18.13773 -0.013056 0.001285 0.000401 -0.03553 5.94253 14.09429 0.003202 -0.001563 0.028858 2.09037 7.27601 18.95718 0.000825 0.007936 0.000302 5.11272 2.27943 12.69730 0.025306 0.017191 0.013460 5.69560 2.32571 18.95718 0.000825 0.007936 0.000302 1.50748 7.22973 12.69730 0.025306 0.017191 0.013460 1.12310 0.60311 16.57494 -0.014323 0.027758 0.005624 5.42499 8.79448 14.20656 0.000222 -0.000041 -0.007747 4.72834 5.55341 16.57494 -0.014323 0.027758 0.005624 1.81976 3.84418 14.20656 0.000222 -0.000041 -0.007747 1.84875 5.17888 16.63152 -0.009303 -0.039410 -0.007967 4.89527 4.59558 13.88959 0.007248 0.006509 0.009179 5.45399 0.22858 16.63152 -0.009303 -0.039410 -0.007967 1.29004 9.54588 13.88959 0.007248 0.006509 0.009179 0.52239 7.71021 15.87838 0.010810 0.021418 0.029986 6.71146 1.88842 14.63211 -0.001687 0.018859 -0.019023 4.12762 2.75992 15.87838 0.010810 0.021418 0.029986 3.10622 6.83871 14.63211 -0.001687 0.018859 -0.019023 1.27322 0.58265 20.65159 0.006259 0.016984 0.001890 1.26108 7.88832 21.99954 -0.012804 -0.009871 0.005469 4.87845 5.53294 20.65159 0.006259 0.016984 0.001890 4.86632 2.93802 21.99954 -0.012804 -0.009871 0.005469 1.77631 5.50621 20.77791 -0.000185 0.006021 0.005582 1.84567 2.91235 21.97802 0.005988 0.000230 0.007138 5.38155 0.55592 20.77791 -0.000185 0.006021 0.005582 5.45090 7.86264 21.97802 0.005988 0.000230 0.007138 3.44278 5.11302 23.15900 -0.003140 -0.002808 0.000134 3.31389 3.37796 19.39990 0.007891 -0.009286 -0.008867 7.04801 0.16272 23.15900 -0.003140 -0.002808 0.000134 6.91913 8.32825 19.39990 0.007891 -0.009286 -0.008867 0.93784 1.34017 17.18410 0.002275 -0.012127 -0.012470 5.75279 8.26148 13.36962 0.002723 -0.002110 0.005062 4.54308 6.29046 17.18410 0.002275 -0.012127 -0.012470 2.14755 3.31118 13.36962 0.002723 -0.002110 0.005062 1.85191 0.09190 16.97532 0.014404 -0.008243 0.009661 4.73641 9.44761 13.91370 0.011697 -0.006951 0.001132 5.45715 5.04219 16.97532 0.014404 -0.008243 0.009661 1.13117 4.49731 13.91370 0.011697 -0.006951 0.001132 1.12760 4.60710 16.30611 0.022186 0.008060 0.008597 5.74689 5.12390 13.92112 -0.006838 -0.005393 -0.007756 4.73284 9.55739 16.30611 0.022186 0.008060 0.008597 2.14165 0.17361 13.92112 -0.006838 -0.005393 -0.007756 1.46993 6.08752 16.54003 -0.000830 0.009035 0.000811 4.98965 3.83618 13.24259 0.006139 -0.000957 -0.006252 5.07516 1.13723 16.54003 -0.000830 0.009035 0.000811 1.38442 8.78647 13.24259 0.006139 -0.000957 -0.006252 1.41137 7.88840 15.49096 0.008002 -0.001834 -0.004186 6.10450 1.99723 13.79336 0.012128 -0.012854 0.016482 5.01660 2.93811 15.49096 0.008002 -0.001834 -0.004186 2.49927 6.94752 13.79336 0.012128 -0.012854 0.016482 0.16613 7.02868 15.17502 -0.004869 -0.015155 -0.021312 0.32999 2.37409 14.42151 -0.007470 -0.012836 0.010401 3.77136 2.07838 15.17502 -0.004869 -0.015155 -0.021312 3.93523 7.32438 14.42151 -0.007470 -0.012836 0.010401 1.11632 1.17642 19.85409 -0.001235 -0.003634 0.001213 1.22941 6.95033 21.66980 -0.004231 -0.000572 -0.001694 4.72155 6.12672 19.85409 -0.001235 -0.003634 0.001213 4.83465 2.00004 21.66980 -0.004231 -0.000572 -0.001694 2.09813 0.05932 20.45563 -0.005004 -0.004714 -0.003770 2.10212 8.20493 21.56456 0.005671 0.001638 -0.002657 5.70337 5.00961 20.45563 -0.005004 -0.004714 -0.003770 5.70736 3.25463 21.56456 0.005671 0.001638 -0.002657 0.96653 4.96356 20.55582 -0.011178 -0.005132 -0.010279 0.99792 3.21842 21.55950 -0.005344 -0.005261 -0.005327 4.57176 0.01327 20.55582 -0.011178 -0.005132 -0.010279 4.60316 8.16872 21.55950 -0.005344 -0.005261 -0.005327 1.94406 6.10359 19.96610 -0.003417 0.000968 -0.005670 1.84762 1.96448 21.68730 -0.001295 -0.007364 0.008760 5.54929 1.15330 19.96610 -0.003417 0.000968 -0.005670 5.45285 6.91478 21.68730 -0.001295 -0.007364 0.008760 2.73212 5.71711 23.43420 -0.000303 0.008541 -0.010720 2.49214 3.16362 18.89855 -0.004725 0.003548 -0.006442 6.33736 0.76682 23.43420 -0.000303 0.008541 -0.010720 6.09738 8.11392 18.89855 -0.004725 0.003548 -0.006442 -0.05327 -0.48951 23.87224 -0.011249 0.002843 0.001843 0.49716 7.98361 18.91477 -0.017095 0.005144 0.002297 3.55196 4.46079 23.87224 -0.011249 0.002843 0.001843 4.10240 3.03332 18.91477 -0.017095 0.005144 0.002297 ----------------------------------------------------------------------------------- total drift: -0.001789 -0.003052 -0.002932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7783393087 eV energy without entropy= -504.7783393058 energy(sigma->0) = -504.77833931 d Force = 0.6302270E-04[ 0.394E-04, 0.866E-04] d Energy = 0.7321383E-04-0.102E-04 d Force =-0.1949480E+01[-0.195E+01,-0.195E+01] d Ewald =-0.1949481E+01 0.559E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2005924E-03 (-0.4485844E-02) number of electron 320.0000008 magnetization augmentation part 24.2942228 magnetization free energy = -0.499465709635E+03 energy without entropy= -0.499465709632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8261172E-04 (-0.1011610E-03) number of electron 320.0000008 magnetization augmentation part 24.2949124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 free energy = -0.499465792247E+03 energy without entropy= -0.499465792244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8622810E-05 (-0.3535773E-05) number of electron 320.0000008 magnetization augmentation part 24.2949124 magnetization free energy = -0.499465783624E+03 energy without entropy= -0.499465783621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6389 2 -41.6389 3 -44.6020 4 -44.6020 5-100.0774 6 -96.0179 7-100.0774 8 -96.0179 9 -79.8440 10 -75.6828 11 -79.8440 12 -75.6828 13 -80.1772 14 -75.2821 15 -80.1772 16 -75.2821 17 -79.4073 18 -76.1703 19 -79.4073 20 -76.1703 21 -79.7642 22 -75.9255 23 -79.7642 24 -75.9255 25 -78.5563 26 -77.0822 27 -78.5563 28 -77.0822 29 -78.4023 30 -76.6485 31 -78.4023 32 -76.6485 33 -77.5530 34 -77.2806 35 -77.5530 36 -77.2806 37 -80.7507 38 -80.7437 39 -80.7507 40 -80.7437 41 -80.7029 42 -80.5501 43 -80.7029 44 -80.5501 45 -81.6558 46 -79.8916 47 -81.6558 48 -79.8916 49 -42.4881 50 -39.3775 51 -42.4881 52 -39.3775 53 -42.3382 54 -40.5014 55 -42.3382 56 -40.5014 57 -42.2851 58 -39.8258 59 -42.2851 60 -39.8258 61 -41.8443 62 -39.7611 63 -41.8443 64 -39.7611 65 -41.3782 66 -39.7061 67 -41.3782 68 -39.7061 69 -40.0266 70 -41.0024 71 -40.0266 72 -41.0024 73 -43.7537 74 -44.1845 75 -43.7537 76 -44.1845 77 -44.1121 78 -44.1329 79 -44.1121 80 -44.1329 81 -44.0307 82 -44.0830 83 -44.0307 84 -44.0830 85 -43.4476 86 -44.0270 87 -43.4476 88 -44.0270 89 -45.5172 90 -43.2813 91 -45.5172 92 -43.2813 93 -45.4771 94 -43.2378 95 -45.4771 96 -43.2378 E-fermi : -1.7108 XC(G=0): -4.2398 alpha+bet : -3.1374 Fermi energy: -1.7108205607 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5248 2.00000 2 -28.5068 2.00000 3 -26.3591 2.00000 4 -26.3499 2.00000 5 -25.7214 2.00000 6 -25.6268 2.00000 7 -25.5202 2.00000 8 -25.4397 2.00000 9 -25.4143 2.00000 10 -25.1862 2.00000 11 -25.0595 2.00000 12 -25.0136 2.00000 13 -24.6159 2.00000 14 -24.6084 2.00000 15 -24.4310 2.00000 16 -24.4088 2.00000 17 -24.3848 2.00000 18 -24.3643 2.00000 19 -24.3212 2.00000 20 -24.3103 2.00000 21 -24.1434 2.00000 22 -24.0389 2.00000 23 -23.3165 2.00000 24 -23.2928 2.00000 25 -23.1335 2.00000 26 -23.1322 2.00000 27 -22.1732 2.00000 28 -22.1731 2.00000 29 -21.8221 2.00000 30 -21.8135 2.00000 31 -21.6146 2.00000 32 -21.5310 2.00000 33 -21.3042 2.00000 34 -21.1928 2.00000 35 -20.3658 2.00000 36 -20.3027 2.00000 37 -20.2777 2.00000 38 -20.2478 2.00000 39 -20.0989 2.00000 40 -20.0236 2.00000 41 -14.8412 2.00000 42 -14.4451 2.00000 43 -14.2205 2.00000 44 -14.1975 2.00000 45 -13.8598 2.00000 46 -13.7328 2.00000 47 -13.4653 2.00000 48 -13.1329 2.00000 49 -12.9597 2.00000 50 -12.8440 2.00000 51 -12.8336 2.00000 52 -12.8041 2.00000 53 -12.5951 2.00000 54 -12.5650 2.00000 55 -12.0672 2.00000 56 -11.8529 2.00000 57 -11.7672 2.00000 58 -11.6284 2.00000 59 -11.5738 2.00000 60 -11.3358 2.00000 61 -11.3063 2.00000 62 -11.2209 2.00000 63 -11.0191 2.00000 64 -10.8314 2.00000 65 -10.8129 2.00000 66 -10.7290 2.00000 67 -10.6870 2.00000 68 -10.6809 2.00000 69 -10.5879 2.00000 70 -10.4647 2.00000 71 -10.4073 2.00000 72 -10.2261 2.00000 73 -10.1698 2.00000 74 -10.0529 2.00000 75 -10.0365 2.00000 76 -10.0165 2.00000 77 -9.9731 2.00000 78 -9.7793 2.00000 79 -9.7486 2.00000 80 -9.7453 2.00000 81 -9.7334 2.00000 82 -9.6135 2.00000 83 -9.6015 2.00000 84 -9.4885 2.00000 85 -9.1709 2.00000 86 -8.8785 2.00000 87 -8.7159 2.00000 88 -8.6922 2.00000 89 -8.5035 2.00000 90 -8.4897 2.00000 91 -8.4833 2.00000 92 -8.3549 2.00000 93 -8.3511 2.00000 94 -8.3207 2.00000 95 -8.2061 2.00000 96 -8.1498 2.00000 97 -8.0883 2.00000 98 -8.0755 2.00000 99 -7.9675 2.00000 100 -7.9673 2.00000 101 -7.9039 2.00000 102 -7.8985 2.00000 103 -7.8889 2.00000 104 -7.8342 2.00000 105 -7.8147 2.00000 106 -7.8010 2.00000 107 -7.7454 2.00000 108 -7.7379 2.00000 109 -7.7208 2.00000 110 -7.5178 2.00000 111 -7.5055 2.00000 112 -7.4678 2.00000 113 -7.4452 2.00000 114 -7.3113 2.00000 115 -7.1310 2.00000 116 -6.9372 2.00000 117 -6.8010 2.00000 118 -6.7734 2.00000 119 -6.7530 2.00000 120 -6.7066 2.00000 121 -6.7062 2.00000 122 -6.6734 2.00000 123 -6.4807 2.00000 124 -6.4790 2.00000 125 -6.3359 2.00000 126 -6.3203 2.00000 127 -6.2296 2.00000 128 -6.2254 2.00000 129 -6.1780 2.00000 130 -6.0436 2.00000 131 -6.0360 2.00000 132 -5.9757 2.00000 133 -5.3840 2.00000 134 -5.3091 2.00000 135 -5.3063 2.00000 136 -5.1971 2.00000 137 -5.0304 2.00000 138 -4.9680 2.00000 139 -4.8362 2.00000 140 -4.7544 2.00000 141 -4.4959 2.00000 142 -4.4771 2.00000 143 -4.4201 2.00000 144 -4.2785 2.00000 145 -4.2624 2.00000 146 -4.1445 2.00000 147 -3.9197 2.00000 148 -3.8959 2.00000 149 -3.8005 2.00000 150 -3.7907 2.00000 151 -3.6914 2.00000 152 -3.6693 2.00000 153 -3.5627 2.00000 154 -3.4240 2.00000 155 -2.4559 2.00000 156 -2.3936 2.00000 157 -2.2369 2.00000 158 -2.1350 2.00000 159 -1.9340 2.00000 160 -1.9084 2.00000 161 -1.5165 0.00000 162 -0.3078 0.00000 163 -0.0081 0.00000 164 0.3535 0.00000 165 1.0392 0.00000 166 1.2505 0.00000 167 1.4945 0.00000 168 1.8456 0.00000 169 1.9602 0.00000 170 1.9734 0.00000 171 1.9937 0.00000 172 2.2246 0.00000 173 2.4523 0.00000 174 2.5145 0.00000 175 2.6902 0.00000 176 2.7756 0.00000 177 2.8626 0.00000 178 2.9511 0.00000 179 2.9922 0.00000 180 3.0068 0.00000 181 3.0116 0.00000 182 3.1646 0.00000 183 3.1840 0.00000 184 3.2801 0.00000 185 3.3608 0.00000 186 3.4883 0.00000 187 3.5583 0.00000 188 3.7434 0.00000 189 3.7598 0.00000 190 3.7800 0.00000 191 3.8086 0.00000 192 3.9498 0.00000 193 4.1184 0.00000 194 4.1291 0.00000 195 4.1570 0.00000 196 4.2123 0.00000 197 4.2894 0.00000 198 4.4594 0.00000 199 4.5079 0.00000 200 4.6293 0.00000 201 4.7130 0.00000 202 4.9403 0.00000 203 4.9713 0.00000 204 5.0321 0.00000 205 5.1763 0.00000 206 5.2366 0.00000 207 5.2890 0.00000 208 5.2903 0.00000 209 5.3264 0.00000 210 5.3508 0.00000 211 5.4761 0.00000 212 5.4987 0.00000 213 5.5645 0.00000 214 5.5882 0.00000 215 5.6465 0.00000 216 5.6543 0.00000 217 5.7281 0.00000 218 5.7895 0.00000 219 5.8265 0.00000 220 5.8747 0.00000 221 5.8978 0.00000 222 5.9593 0.00000 223 5.9695 0.00000 224 6.0565 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5091 2.00000 3 -26.3564 2.00000 4 -26.3518 2.00000 5 -25.7029 2.00000 6 -25.6574 2.00000 7 -25.4969 2.00000 8 -25.4584 2.00000 9 -25.3685 2.00000 10 -25.2549 2.00000 11 -25.0527 2.00000 12 -25.0307 2.00000 13 -24.6717 2.00000 14 -24.6592 2.00000 15 -24.4303 2.00000 16 -24.4244 2.00000 17 -24.4161 2.00000 18 -24.4133 2.00000 19 -24.2108 2.00000 20 -24.1782 2.00000 21 -24.1208 2.00000 22 -24.0425 2.00000 23 -23.3116 2.00000 24 -23.2996 2.00000 25 -23.1334 2.00000 26 -23.1327 2.00000 27 -22.1702 2.00000 28 -22.1700 2.00000 29 -21.8500 2.00000 30 -21.8487 2.00000 31 -21.5700 2.00000 32 -21.5277 2.00000 33 -21.2678 2.00000 34 -21.2153 2.00000 35 -20.3471 2.00000 36 -20.3099 2.00000 37 -20.2821 2.00000 38 -20.2727 2.00000 39 -20.0740 2.00000 40 -20.0365 2.00000 41 -14.8152 2.00000 42 -14.6389 2.00000 43 -14.2151 2.00000 44 -14.2031 2.00000 45 -13.8651 2.00000 46 -13.7856 2.00000 47 -13.3220 2.00000 48 -13.2675 2.00000 49 -13.0848 2.00000 50 -13.0218 2.00000 51 -12.7776 2.00000 52 -12.7474 2.00000 53 -12.5672 2.00000 54 -12.5019 2.00000 55 -11.9792 2.00000 56 -11.9249 2.00000 57 -11.5944 2.00000 58 -11.5199 2.00000 59 -11.4824 2.00000 60 -11.2829 2.00000 61 -11.2550 2.00000 62 -11.2254 2.00000 63 -10.9714 2.00000 64 -10.8535 2.00000 65 -10.8142 2.00000 66 -10.7623 2.00000 67 -10.7217 2.00000 68 -10.6423 2.00000 69 -10.5743 2.00000 70 -10.4823 2.00000 71 -10.2886 2.00000 72 -10.2148 2.00000 73 -10.1104 2.00000 74 -10.0707 2.00000 75 -10.0349 2.00000 76 -9.9918 2.00000 77 -9.9687 2.00000 78 -9.9627 2.00000 79 -9.7726 2.00000 80 -9.7548 2.00000 81 -9.6845 2.00000 82 -9.5800 2.00000 83 -9.5577 2.00000 84 -9.4589 2.00000 85 -9.1214 2.00000 86 -8.8810 2.00000 87 -8.8065 2.00000 88 -8.7120 2.00000 89 -8.5726 2.00000 90 -8.5486 2.00000 91 -8.3937 2.00000 92 -8.3640 2.00000 93 -8.3152 2.00000 94 -8.2824 2.00000 95 -8.2032 2.00000 96 -8.1200 2.00000 97 -8.0931 2.00000 98 -8.0788 2.00000 99 -8.0519 2.00000 100 -8.0315 2.00000 101 -8.0085 2.00000 102 -7.9703 2.00000 103 -7.9274 2.00000 104 -7.8242 2.00000 105 -7.8081 2.00000 106 -7.7569 2.00000 107 -7.7315 2.00000 108 -7.7014 2.00000 109 -7.6513 2.00000 110 -7.5264 2.00000 111 -7.4901 2.00000 112 -7.4833 2.00000 113 -7.4442 2.00000 114 -7.4356 2.00000 115 -7.0709 2.00000 116 -7.0289 2.00000 117 -6.8254 2.00000 118 -6.8112 2.00000 119 -6.7271 2.00000 120 -6.7092 2.00000 121 -6.6736 2.00000 122 -6.6262 2.00000 123 -6.4126 2.00000 124 -6.3990 2.00000 125 -6.3412 2.00000 126 -6.3298 2.00000 127 -6.2825 2.00000 128 -6.2003 2.00000 129 -6.1763 2.00000 130 -6.1591 2.00000 131 -6.0905 2.00000 132 -6.0663 2.00000 133 -5.3837 2.00000 134 -5.3503 2.00000 135 -5.2947 2.00000 136 -5.2091 2.00000 137 -5.0064 2.00000 138 -4.9698 2.00000 139 -4.8211 2.00000 140 -4.7876 2.00000 141 -4.4930 2.00000 142 -4.4885 2.00000 143 -4.3620 2.00000 144 -4.3061 2.00000 145 -4.2669 2.00000 146 -4.2209 2.00000 147 -3.9346 2.00000 148 -3.9268 2.00000 149 -3.7748 2.00000 150 -3.7622 2.00000 151 -3.6920 2.00000 152 -3.6906 2.00000 153 -3.5175 2.00000 154 -3.4486 2.00000 155 -2.4265 2.00000 156 -2.3970 2.00000 157 -2.2078 2.00000 158 -2.1575 2.00000 159 -1.9348 2.00000 160 -1.9227 2.00000 161 -1.1698 0.00000 162 -0.4584 0.00000 163 0.3375 0.00000 164 0.4246 0.00000 165 0.7580 0.00000 166 1.1566 0.00000 167 1.5170 0.00000 168 1.6134 0.00000 169 1.7912 0.00000 170 1.8596 0.00000 171 2.1874 0.00000 172 2.3474 0.00000 173 2.4630 0.00000 174 2.4836 0.00000 175 2.5923 0.00000 176 2.7328 0.00000 177 2.7684 0.00000 178 2.9260 0.00000 179 3.0718 0.00000 180 3.0885 0.00000 181 3.1388 0.00000 182 3.1614 0.00000 183 3.3012 0.00000 184 3.3772 0.00000 185 3.3802 0.00000 186 3.4813 0.00000 187 3.5310 0.00000 188 3.7069 0.00000 189 3.7697 0.00000 190 3.8311 0.00000 191 3.8947 0.00000 192 4.0467 0.00000 193 4.1861 0.00000 194 4.2217 0.00000 195 4.2787 0.00000 196 4.3704 0.00000 197 4.4628 0.00000 198 4.5212 0.00000 199 4.6167 0.00000 200 4.6469 0.00000 201 4.8048 0.00000 202 4.8147 0.00000 203 4.8854 0.00000 204 4.9880 0.00000 205 5.0117 0.00000 206 5.1198 0.00000 207 5.1347 0.00000 208 5.2132 0.00000 209 5.2968 0.00000 210 5.4132 0.00000 211 5.4223 0.00000 212 5.5090 0.00000 213 5.5312 0.00000 214 5.5522 0.00000 215 5.6428 0.00000 216 5.6448 0.00000 217 5.7524 0.00000 218 5.7905 0.00000 219 5.8086 0.00000 220 5.8448 0.00000 221 5.9117 0.00000 222 5.9342 0.00000 223 6.0120 0.00000 224 6.0304 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.5158 2.00000 3 -26.3544 2.00000 4 -26.3544 2.00000 5 -25.6684 2.00000 6 -25.6684 2.00000 7 -25.5378 2.00000 8 -25.5378 2.00000 9 -25.2171 2.00000 10 -25.2171 2.00000 11 -25.0731 2.00000 12 -25.0731 2.00000 13 -24.6105 2.00000 14 -24.6105 2.00000 15 -24.4200 2.00000 16 -24.4200 2.00000 17 -24.3741 2.00000 18 -24.3741 2.00000 19 -24.3167 2.00000 20 -24.3167 2.00000 21 -24.0865 2.00000 22 -24.0865 2.00000 23 -23.3051 2.00000 24 -23.3051 2.00000 25 -23.1330 2.00000 26 -23.1330 2.00000 27 -22.1732 2.00000 28 -22.1732 2.00000 29 -21.8193 2.00000 30 -21.8193 2.00000 31 -21.5705 2.00000 32 -21.5705 2.00000 33 -21.2529 2.00000 34 -21.2529 2.00000 35 -20.3300 2.00000 36 -20.3300 2.00000 37 -20.2619 2.00000 38 -20.2619 2.00000 39 -20.0625 2.00000 40 -20.0625 2.00000 41 -14.6955 2.00000 42 -14.6955 2.00000 43 -14.2094 2.00000 44 -14.2094 2.00000 45 -13.6225 2.00000 46 -13.6225 2.00000 47 -13.4346 2.00000 48 -13.4346 2.00000 49 -12.9052 2.00000 50 -12.9052 2.00000 51 -12.8193 2.00000 52 -12.8193 2.00000 53 -12.6201 2.00000 54 -12.6201 2.00000 55 -11.9110 2.00000 56 -11.9110 2.00000 57 -11.6389 2.00000 58 -11.6389 2.00000 59 -11.4817 2.00000 60 -11.4817 2.00000 61 -11.2872 2.00000 62 -11.2872 2.00000 63 -10.9031 2.00000 64 -10.9031 2.00000 65 -10.7704 2.00000 66 -10.7704 2.00000 67 -10.7407 2.00000 68 -10.7407 2.00000 69 -10.5731 2.00000 70 -10.5731 2.00000 71 -10.2860 2.00000 72 -10.2860 2.00000 73 -10.0887 2.00000 74 -10.0887 2.00000 75 -10.0201 2.00000 76 -10.0201 2.00000 77 -9.8352 2.00000 78 -9.8352 2.00000 79 -9.7238 2.00000 80 -9.7238 2.00000 81 -9.7023 2.00000 82 -9.7023 2.00000 83 -9.5743 2.00000 84 -9.5743 2.00000 85 -8.9918 2.00000 86 -8.9918 2.00000 87 -8.7015 2.00000 88 -8.7015 2.00000 89 -8.5128 2.00000 90 -8.5128 2.00000 91 -8.4466 2.00000 92 -8.4466 2.00000 93 -8.3279 2.00000 94 -8.3279 2.00000 95 -8.1466 2.00000 96 -8.1466 2.00000 97 -8.0811 2.00000 98 -8.0811 2.00000 99 -8.0148 2.00000 100 -8.0148 2.00000 101 -7.9438 2.00000 102 -7.9438 2.00000 103 -7.8447 2.00000 104 -7.8447 2.00000 105 -7.7528 2.00000 106 -7.7528 2.00000 107 -7.7286 2.00000 108 -7.7286 2.00000 109 -7.5580 2.00000 110 -7.5580 2.00000 111 -7.4761 2.00000 112 -7.4761 2.00000 113 -7.4397 2.00000 114 -7.4397 2.00000 115 -7.0827 2.00000 116 -7.0827 2.00000 117 -6.8719 2.00000 118 -6.8719 2.00000 119 -6.7039 2.00000 120 -6.7039 2.00000 121 -6.6669 2.00000 122 -6.6669 2.00000 123 -6.4354 2.00000 124 -6.4354 2.00000 125 -6.3051 2.00000 126 -6.3051 2.00000 127 -6.2052 2.00000 128 -6.2052 2.00000 129 -6.1475 2.00000 130 -6.1475 2.00000 131 -6.0127 2.00000 132 -6.0127 2.00000 133 -5.3238 2.00000 134 -5.3238 2.00000 135 -5.2427 2.00000 136 -5.2427 2.00000 137 -5.0138 2.00000 138 -5.0138 2.00000 139 -4.7893 2.00000 140 -4.7893 2.00000 141 -4.4755 2.00000 142 -4.4755 2.00000 143 -4.3236 2.00000 144 -4.3236 2.00000 145 -4.2527 2.00000 146 -4.2527 2.00000 147 -3.9242 2.00000 148 -3.9242 2.00000 149 -3.7631 2.00000 150 -3.7631 2.00000 151 -3.7105 2.00000 152 -3.7105 2.00000 153 -3.4861 2.00000 154 -3.4861 2.00000 155 -2.4164 2.00000 156 -2.4164 2.00000 157 -2.1856 2.00000 158 -2.1856 2.00000 159 -1.9270 2.00000 160 -1.9270 2.00000 161 -1.0961 0.00000 162 -1.0961 0.00000 163 0.4052 0.00000 164 0.4052 0.00000 165 1.2284 0.00000 166 1.2284 0.00000 167 1.5760 0.00000 168 1.5760 0.00000 169 1.8896 0.00000 170 1.8896 0.00000 171 2.1541 0.00000 172 2.1541 0.00000 173 2.4727 0.00000 174 2.4727 0.00000 175 2.6491 0.00000 176 2.6491 0.00000 177 2.9073 0.00000 178 2.9073 0.00000 179 3.0165 0.00000 180 3.0165 0.00000 181 3.1122 0.00000 182 3.1122 0.00000 183 3.2359 0.00000 184 3.2359 0.00000 185 3.4075 0.00000 186 3.4075 0.00000 187 3.5961 0.00000 188 3.5961 0.00000 189 3.7450 0.00000 190 3.7450 0.00000 191 3.9375 0.00000 192 3.9375 0.00000 193 4.2843 0.00000 194 4.2843 0.00000 195 4.4032 0.00000 196 4.4032 0.00000 197 4.4966 0.00000 198 4.4966 0.00000 199 4.6082 0.00000 200 4.6082 0.00000 201 4.7673 0.00000 202 4.7673 0.00000 203 4.9477 0.00000 204 4.9477 0.00000 205 5.0014 0.00000 206 5.0014 0.00000 207 5.1908 0.00000 208 5.1908 0.00000 209 5.2108 0.00000 210 5.2108 0.00000 211 5.4431 0.00000 212 5.4431 0.00000 213 5.5402 0.00000 214 5.5402 0.00000 215 5.6217 0.00000 216 5.6217 0.00000 217 5.6969 0.00000 218 5.6969 0.00000 219 5.8301 0.00000 220 5.8301 0.00000 221 5.9162 0.00000 222 5.9162 0.00000 223 5.9605 0.00000 224 5.9605 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5138 2.00000 2 -28.5134 2.00000 3 -26.3552 2.00000 4 -26.3528 2.00000 5 -25.6637 2.00000 6 -25.6481 2.00000 7 -25.5624 2.00000 8 -25.5526 2.00000 9 -25.2162 2.00000 10 -25.1934 2.00000 11 -25.0959 2.00000 12 -25.0847 2.00000 13 -24.6764 2.00000 14 -24.6732 2.00000 15 -24.4267 2.00000 16 -24.4198 2.00000 17 -24.4183 2.00000 18 -24.4143 2.00000 19 -24.1979 2.00000 20 -24.1957 2.00000 21 -24.0762 2.00000 22 -24.0743 2.00000 23 -23.3125 2.00000 24 -23.2983 2.00000 25 -23.1346 2.00000 26 -23.1323 2.00000 27 -22.1725 2.00000 28 -22.1679 2.00000 29 -21.8575 2.00000 30 -21.8467 2.00000 31 -21.5576 2.00000 32 -21.5262 2.00000 33 -21.2731 2.00000 34 -21.2184 2.00000 35 -20.3477 2.00000 36 -20.3129 2.00000 37 -20.2760 2.00000 38 -20.2749 2.00000 39 -20.0811 2.00000 40 -20.0295 2.00000 41 -14.7693 2.00000 42 -14.7206 2.00000 43 -14.2182 2.00000 44 -14.2006 2.00000 45 -13.7376 2.00000 46 -13.7216 2.00000 47 -13.4144 2.00000 48 -13.3563 2.00000 49 -13.0841 2.00000 50 -13.0437 2.00000 51 -12.8083 2.00000 52 -12.7350 2.00000 53 -12.5484 2.00000 54 -12.5372 2.00000 55 -11.8594 2.00000 56 -11.7732 2.00000 57 -11.6786 2.00000 58 -11.6506 2.00000 59 -11.4451 2.00000 60 -11.3208 2.00000 61 -11.2979 2.00000 62 -11.1362 2.00000 63 -10.9701 2.00000 64 -10.8736 2.00000 65 -10.8047 2.00000 66 -10.7908 2.00000 67 -10.7343 2.00000 68 -10.6621 2.00000 69 -10.5992 2.00000 70 -10.4491 2.00000 71 -10.2341 2.00000 72 -10.2219 2.00000 73 -10.0804 2.00000 74 -10.0800 2.00000 75 -10.0301 2.00000 76 -9.9862 2.00000 77 -9.9750 2.00000 78 -9.9356 2.00000 79 -9.7359 2.00000 80 -9.6825 2.00000 81 -9.6774 2.00000 82 -9.6742 2.00000 83 -9.5521 2.00000 84 -9.5316 2.00000 85 -9.0724 2.00000 86 -9.0176 2.00000 87 -8.7530 2.00000 88 -8.7393 2.00000 89 -8.6187 2.00000 90 -8.5585 2.00000 91 -8.3958 2.00000 92 -8.3721 2.00000 93 -8.2907 2.00000 94 -8.2790 2.00000 95 -8.1661 2.00000 96 -8.1614 2.00000 97 -8.1052 2.00000 98 -8.0907 2.00000 99 -8.0399 2.00000 100 -8.0384 2.00000 101 -7.9804 2.00000 102 -7.9680 2.00000 103 -7.8826 2.00000 104 -7.8457 2.00000 105 -7.7736 2.00000 106 -7.7485 2.00000 107 -7.6634 2.00000 108 -7.6552 2.00000 109 -7.5752 2.00000 110 -7.5532 2.00000 111 -7.5460 2.00000 112 -7.4595 2.00000 113 -7.4415 2.00000 114 -7.3949 2.00000 115 -7.1701 2.00000 116 -7.0320 2.00000 117 -6.9738 2.00000 118 -6.7575 2.00000 119 -6.7290 2.00000 120 -6.7144 2.00000 121 -6.6590 2.00000 122 -6.6417 2.00000 123 -6.4581 2.00000 124 -6.3804 2.00000 125 -6.3494 2.00000 126 -6.2751 2.00000 127 -6.2577 2.00000 128 -6.2187 2.00000 129 -6.1783 2.00000 130 -6.1628 2.00000 131 -6.0797 2.00000 132 -6.0684 2.00000 133 -5.4091 2.00000 134 -5.3278 2.00000 135 -5.2855 2.00000 136 -5.1853 2.00000 137 -5.0141 2.00000 138 -4.9436 2.00000 139 -4.8295 2.00000 140 -4.8253 2.00000 141 -4.5254 2.00000 142 -4.4165 2.00000 143 -4.3814 2.00000 144 -4.3253 2.00000 145 -4.2461 2.00000 146 -4.2265 2.00000 147 -3.9353 2.00000 148 -3.9201 2.00000 149 -3.8176 2.00000 150 -3.7330 2.00000 151 -3.7030 2.00000 152 -3.7021 2.00000 153 -3.4978 2.00000 154 -3.4468 2.00000 155 -2.4361 2.00000 156 -2.3968 2.00000 157 -2.2156 2.00000 158 -2.1441 2.00000 159 -1.9350 2.00000 160 -1.9183 2.00000 161 -0.9056 0.00000 162 -0.7538 0.00000 163 0.2072 0.00000 164 0.3151 0.00000 165 0.9169 0.00000 166 1.0808 0.00000 167 1.5471 0.00000 168 1.6881 0.00000 169 2.0531 0.00000 170 2.0958 0.00000 171 2.1192 0.00000 172 2.2956 0.00000 173 2.4865 0.00000 174 2.5500 0.00000 175 2.6441 0.00000 176 2.6754 0.00000 177 2.8416 0.00000 178 2.9170 0.00000 179 2.9982 0.00000 180 3.1184 0.00000 181 3.1439 0.00000 182 3.1703 0.00000 183 3.2420 0.00000 184 3.2654 0.00000 185 3.3420 0.00000 186 3.4287 0.00000 187 3.5955 0.00000 188 3.6241 0.00000 189 3.7045 0.00000 190 3.7220 0.00000 191 3.8849 0.00000 192 3.9144 0.00000 193 4.1687 0.00000 194 4.1710 0.00000 195 4.3321 0.00000 196 4.3982 0.00000 197 4.4825 0.00000 198 4.4944 0.00000 199 4.6619 0.00000 200 4.6964 0.00000 201 4.8027 0.00000 202 4.8396 0.00000 203 4.8607 0.00000 204 4.9781 0.00000 205 5.0096 0.00000 206 5.0165 0.00000 207 5.0615 0.00000 208 5.2004 0.00000 209 5.2594 0.00000 210 5.3565 0.00000 211 5.4126 0.00000 212 5.4989 0.00000 213 5.5921 0.00000 214 5.6069 0.00000 215 5.6575 0.00000 216 5.6629 0.00000 217 5.6943 0.00000 218 5.7318 0.00000 219 5.7773 0.00000 220 5.8385 0.00000 221 5.8833 0.00000 222 5.8859 0.00000 223 5.9390 0.00000 224 6.0164 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.005 -0.010 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.010 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.001 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.001 0.010 -0.004 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.001 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289138 Edisp (eV): -5.31290 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78720.76998 79114.31089-85631.90163 -392.76880 384.00024 323.59613 Hartree 83497.75521 83834.09255-77871.20185 -200.36923 187.27858 187.94166 E(xc) -1470.74603 -1470.14411 -1473.83556 -0.92772 1.03038 0.87767 Local ************************159137.59738 556.77880 -532.08125 -484.60715 n-local -842.95873 -835.63964 -856.96838 -2.98730 0.75200 1.07095 augment 207.14122 208.85440 220.01267 2.32242 -2.54490 -1.64946 Kinetic 6068.32591 6079.80782 6266.41067 38.32046 -38.10798 -28.29811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70957 -6.44661 -5.83249 0.07776 -0.12788 -0.00859 ------------------------------------------------------------------------------------- Total 3.13257 1.20588 -2.98055 0.44638 0.19919 -1.07689 in kB 2.70404 1.04091 -2.57281 0.38531 0.17194 -0.92958 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.335E+01 0.159E+01 0.145E+03 -.277E+01 -.106E+01 -.146E+03 -.586E+00 -.545E+00 0.151E+01 -.239E-04 -.813E-04 -.589E-03 0.335E+01 0.159E+01 0.145E+03 -.277E+01 -.106E+01 -.146E+03 -.586E+00 -.545E+00 0.151E+01 -.239E-04 -.813E-04 -.589E-03 -.723E-01 0.576E+00 -.280E+03 -.167E+00 -.120E+01 0.279E+03 0.234E+00 0.640E+00 0.110E+01 0.277E-03 0.430E-03 -.936E-03 -.723E-01 0.576E+00 -.280E+03 -.167E+00 -.120E+01 0.279E+03 0.234E+00 0.640E+00 0.110E+01 0.277E-03 0.430E-03 -.936E-03 -.903E+01 -.652E+01 -.289E+03 0.773E+01 0.808E+01 0.283E+03 0.130E+01 -.156E+01 0.593E+01 -.839E-03 0.156E-03 -.136E-02 0.512E+01 0.195E+01 0.992E+03 -.634E+01 -.486E+01 -.998E+03 0.123E+01 0.289E+01 0.615E+01 -.470E-02 0.391E-03 -.384E-03 -.903E+01 -.652E+01 -.289E+03 0.773E+01 0.808E+01 0.283E+03 0.130E+01 -.156E+01 0.593E+01 -.839E-03 0.156E-03 -.136E-02 0.512E+01 0.195E+01 0.992E+03 -.634E+01 -.486E+01 -.998E+03 0.123E+01 0.289E+01 0.615E+01 -.470E-02 0.391E-03 -.384E-03 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.991E+01 0.432E-02 -.408E-02 -.161E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.893E-04 -.947E-02 0.168E-03 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.991E+01 0.432E-02 -.408E-02 -.161E-02 0.213E+03 -.144E+03 0.113E+04 -.247E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.893E-04 -.947E-02 0.168E-03 -.148E+02 -.893E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 0.221E-02 0.304E-03 -.183E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.128E+04 -.299E+01 0.422E+02 0.330E+02 -.796E-02 0.618E-02 0.383E-02 -.148E+02 -.893E+02 -.859E+03 0.167E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 0.221E-02 0.304E-03 -.183E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.128E+04 -.299E+01 0.422E+02 0.330E+02 -.796E-02 0.618E-02 0.383E-02 0.691E+01 -.203E+03 0.344E+02 -.911E+01 0.243E+03 -.652E+02 0.219E+01 -.409E+02 0.308E+02 0.151E-02 -.816E-03 -.236E-02 0.605E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.293E+02 -.624E-02 0.682E-02 -.479E-02 0.691E+01 -.203E+03 0.344E+02 -.911E+01 0.243E+03 -.652E+02 0.219E+01 -.409E+02 0.308E+02 0.151E-02 -.816E-03 -.236E-02 0.605E+02 0.979E+02 0.480E+03 -.654E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.293E+02 -.624E-02 0.682E-02 -.479E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.556E-02 0.277E-02 -.457E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.725E+01 -.253E-01 -.521E-02 -.407E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.556E-02 0.277E-02 -.457E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.725E+01 -.253E-01 -.521E-02 -.407E-02 -.489E+01 -.160E+02 0.195E+03 -.105E+02 0.991E+01 -.230E+03 0.154E+02 0.614E+01 0.347E+02 -.170E-02 -.948E-02 0.157E-04 0.158E+02 0.302E+02 0.595E+03 -.672E+01 -.415E+02 -.568E+03 -.906E+01 0.113E+02 -.265E+02 -.150E-02 0.172E-02 0.728E-03 -.489E+01 -.160E+02 0.195E+03 -.105E+02 0.991E+01 -.230E+03 0.154E+02 0.614E+01 0.347E+02 -.170E-02 -.948E-02 0.157E-04 0.158E+02 0.302E+02 0.595E+03 -.672E+01 -.415E+02 -.568E+03 -.906E+01 0.113E+02 -.265E+02 -.150E-02 0.172E-02 0.728E-03 -.376E+02 0.404E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.956E+01 -.194E+02 0.901E-03 0.179E-01 -.346E-02 0.448E+02 -.545E+02 0.731E+03 -.674E+02 0.616E+02 -.719E+03 0.226E+02 -.710E+01 -.118E+02 -.599E-02 -.961E-03 -.155E-02 -.376E+02 0.404E+02 0.940E+02 0.734E+02 -.501E+02 -.747E+02 -.358E+02 0.956E+01 -.194E+02 0.901E-03 0.179E-01 -.346E-02 0.448E+02 -.545E+02 0.731E+03 -.674E+02 0.616E+02 -.719E+03 0.226E+02 -.710E+01 -.118E+02 -.599E-02 -.961E-03 -.155E-02 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.385E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 -.851E-02 -.356E-02 -.129E-01 -.579E+02 -.902E+01 0.521E+03 0.444E+02 -.414E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.203E-02 -.450E-02 0.542E-03 0.554E+02 -.295E+02 0.170E+03 -.760E+02 0.385E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 -.851E-02 -.356E-02 -.129E-01 -.579E+02 -.902E+01 0.521E+03 0.444E+02 -.414E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.203E-02 -.450E-02 0.542E-03 0.319E+01 -.725E+01 -.755E+03 -.210E+02 0.868E+01 0.783E+03 0.178E+02 -.139E+01 -.280E+02 -.208E-02 -.921E-02 -.584E-02 0.318E+02 0.761E+01 -.108E+04 -.525E+02 0.891E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.127E-01 0.451E-02 -.704E-03 0.319E+01 -.725E+01 -.755E+03 -.210E+02 0.868E+01 0.783E+03 0.178E+02 -.139E+01 -.280E+02 -.208E-02 -.921E-02 -.584E-02 0.318E+02 0.761E+01 -.108E+04 -.525E+02 0.891E+01 0.111E+04 0.207E+02 -.165E+02 -.277E+02 0.127E-01 0.451E-02 -.704E-03 0.258E+01 0.644E+00 -.787E+03 0.140E+02 0.198E+01 0.814E+03 -.166E+02 -.261E+01 -.268E+02 0.796E-02 -.180E-02 -.238E-02 -.334E+02 0.103E+02 -.108E+04 0.557E+02 0.678E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 -.200E-02 0.334E-03 -.372E-02 0.258E+01 0.644E+00 -.787E+03 0.140E+02 0.198E+01 0.814E+03 -.166E+02 -.261E+01 -.268E+02 0.796E-02 -.180E-02 -.238E-02 -.334E+02 0.103E+02 -.108E+04 0.557E+02 0.678E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 -.200E-02 0.334E-03 -.372E-02 -.305E+02 -.328E+02 -.110E+04 0.559E+02 0.378E+02 0.107E+04 -.254E+02 -.500E+01 0.333E+02 0.360E-02 0.182E-02 0.652E-03 0.626E+01 -.941E+01 -.394E+03 -.501E+01 0.251E+02 0.419E+03 -.126E+01 -.157E+02 -.245E+02 0.353E-02 0.158E-02 0.309E-02 -.305E+02 -.328E+02 -.110E+04 0.559E+02 0.378E+02 0.107E+04 -.254E+02 -.500E+01 0.333E+02 0.360E-02 0.182E-02 0.652E-03 0.626E+01 -.941E+01 -.394E+03 -.501E+01 0.251E+02 0.419E+03 -.126E+01 -.157E+02 -.245E+02 0.353E-02 0.158E-02 0.309E-02 0.942E+01 -.534E+02 -.245E+02 -.111E+02 0.598E+02 0.296E+02 0.170E+01 -.639E+01 -.508E+01 -.269E-03 -.205E-03 0.189E-03 0.133E+01 0.121E+02 0.174E+03 0.401E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.325E-04 -.391E-03 -.278E-03 0.942E+01 -.534E+02 -.245E+02 -.111E+02 0.598E+02 0.296E+02 0.170E+01 -.639E+01 -.508E+01 -.269E-03 -.205E-03 0.189E-03 0.133E+01 0.121E+02 0.174E+03 0.401E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.452E+01 0.325E-04 -.391E-03 -.278E-03 -.500E+02 0.312E+02 -.388E+01 0.562E+02 -.356E+02 0.714E+01 -.620E+01 0.444E+01 -.323E+01 -.425E-03 -.156E-03 -.253E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.505E+01 0.220E+01 0.660E-04 -.461E-04 0.542E-04 -.500E+02 0.312E+02 -.388E+01 0.562E+02 -.356E+02 0.714E+01 -.620E+01 0.444E+01 -.323E+01 -.425E-03 -.156E-03 -.253E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.285E+02 -.137E+03 0.539E+01 -.505E+01 0.220E+01 0.660E-04 -.461E-04 0.542E-04 0.564E+02 0.510E+02 0.560E+02 -.625E+02 -.560E+02 -.588E+02 0.606E+01 0.502E+01 0.276E+01 -.625E-03 0.612E-03 -.641E-03 -.345E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.280E+00 0.260E-03 0.663E-03 -.216E-03 0.564E+02 0.510E+02 0.560E+02 -.625E+02 -.560E+02 -.588E+02 0.606E+01 0.502E+01 0.276E+01 -.625E-03 0.612E-03 -.641E-03 -.345E+02 -.240E+02 0.113E+03 0.406E+02 0.278E+02 -.113E+03 -.604E+01 -.385E+01 -.280E+00 0.260E-03 0.663E-03 -.216E-03 0.251E+02 -.581E+02 0.227E+02 -.281E+02 0.654E+02 -.233E+02 0.290E+01 -.732E+01 0.643E+00 0.356E-03 -.200E-03 -.342E-03 -.878E+01 0.223E+02 0.190E+03 0.938E+01 -.278E+02 -.195E+03 -.584E+00 0.547E+01 0.477E+01 -.940E-03 0.593E-03 0.228E-03 0.251E+02 -.581E+02 0.227E+02 -.281E+02 0.654E+02 -.233E+02 0.290E+01 -.732E+01 0.643E+00 0.356E-03 -.200E-03 -.342E-03 -.878E+01 0.223E+02 0.190E+03 0.938E+01 -.278E+02 -.195E+03 -.584E+00 0.547E+01 0.477E+01 -.940E-03 0.593E-03 0.228E-03 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.774E+02 -.721E+01 -.148E+01 0.311E+01 -.434E-03 -.108E-03 -.847E-03 0.119E+01 -.254E+01 0.162E+03 -.456E+01 0.308E+01 -.166E+03 0.339E+01 -.541E+00 0.468E+01 0.188E-03 -.546E-03 0.726E-03 -.680E+02 -.197E+02 0.743E+02 0.752E+02 0.212E+02 -.774E+02 -.721E+01 -.148E+01 0.311E+01 -.434E-03 -.108E-03 -.847E-03 0.119E+01 -.254E+01 0.162E+03 -.456E+01 0.308E+01 -.166E+03 0.339E+01 -.541E+00 0.468E+01 0.188E-03 -.546E-03 0.726E-03 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.302E+02 -.862E+02 0.217E+01 0.383E+01 0.385E+01 -.351E-03 0.182E-03 -.558E-03 -.597E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 0.377E-03 0.365E-04 -.347E-03 0.298E+02 0.264E+02 0.823E+02 -.320E+02 -.302E+02 -.862E+02 0.217E+01 0.383E+01 0.385E+01 -.351E-03 0.182E-03 -.558E-03 -.597E+02 -.338E+02 0.115E+03 0.666E+02 0.378E+02 -.116E+03 -.682E+01 -.398E+01 0.163E+01 0.377E-03 0.365E-04 -.347E-03 0.296E+01 -.210E+02 -.402E+02 -.414E+01 0.252E+02 0.345E+02 0.118E+01 -.427E+01 0.568E+01 -.144E-03 -.363E-03 -.786E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 0.960E-03 0.102E-03 -.203E-03 0.296E+01 -.210E+02 -.402E+02 -.414E+01 0.252E+02 0.345E+02 0.118E+01 -.427E+01 0.568E+01 -.144E-03 -.363E-03 -.786E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 0.960E-03 0.102E-03 -.203E-03 -.494E+02 0.133E+02 -.104E+03 0.556E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.138E+01 -.431E-03 -.386E-03 -.563E-03 -.512E+02 -.198E+02 -.148E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 0.140E-03 -.810E-05 0.377E-04 -.494E+02 0.133E+02 -.104E+03 0.556E+02 -.172E+02 0.103E+03 -.623E+01 0.394E+01 0.138E+01 -.431E-03 -.386E-03 -.563E-03 -.512E+02 -.198E+02 -.148E+03 0.575E+02 0.222E+02 0.145E+03 -.631E+01 -.244E+01 0.316E+01 0.140E-03 -.810E-05 0.377E-04 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.399E+01 0.156E+01 0.894E-04 -.377E-03 -.447E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.313E+01 -.208E-03 -.123E-03 -.480E-03 0.475E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.399E+01 0.156E+01 0.894E-04 -.377E-03 -.447E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.313E+01 -.208E-03 -.123E-03 -.480E-03 -.322E+01 -.138E+02 -.488E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.379E+01 0.520E+01 0.666E-03 -.949E-04 -.184E-03 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.729E+02 0.150E+03 -.454E-01 0.744E+01 0.216E+01 -.207E-03 -.488E-04 -.287E-03 -.322E+01 -.138E+02 -.488E+02 0.432E+01 0.176E+02 0.436E+02 -.113E+01 -.379E+01 0.520E+01 0.666E-03 -.949E-04 -.184E-03 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.729E+02 0.150E+03 -.454E-01 0.744E+01 0.216E+01 -.207E-03 -.488E-04 -.287E-03 0.602E+02 -.542E+02 -.210E+03 -.663E+02 0.596E+02 0.212E+03 0.610E+01 -.540E+01 -.220E+01 0.200E-03 -.129E-03 0.243E-03 0.386E+02 0.113E+02 -.406E+01 -.452E+02 -.130E+02 0.128E-01 0.664E+01 0.165E+01 0.400E+01 0.105E-05 -.209E-03 -.119E-03 0.602E+02 -.542E+02 -.210E+03 -.663E+02 0.596E+02 0.212E+03 0.610E+01 -.540E+01 -.220E+01 0.200E-03 -.129E-03 0.243E-03 0.386E+02 0.113E+02 -.406E+01 -.452E+02 -.130E+02 0.128E-01 0.664E+01 0.165E+01 0.400E+01 0.105E-05 -.209E-03 -.119E-03 -.114E+02 0.533E+02 -.246E+03 0.125E+02 -.590E+02 0.252E+03 -.115E+01 0.576E+01 -.608E+01 0.612E-03 0.124E-03 -.147E-03 -.331E+02 0.223E+02 -.639E+01 0.395E+02 -.250E+02 0.251E+01 -.633E+01 0.271E+01 0.384E+01 0.171E-03 0.301E-03 0.856E-04 -.114E+02 0.533E+02 -.246E+03 0.125E+02 -.590E+02 0.252E+03 -.115E+01 0.576E+01 -.608E+01 0.612E-03 0.124E-03 -.147E-03 -.331E+02 0.223E+02 -.639E+01 0.395E+02 -.250E+02 0.251E+01 -.633E+01 0.271E+01 0.384E+01 0.171E-03 0.301E-03 0.856E-04 ----------------------------------------------------------------------------------------------- -.190E+01 0.372E+02 0.150E+03 -.242E-12 0.330E-12 0.206E-11 0.194E+01 -.372E+02 -.150E+03 -.526E-01 -.100E-01 -.902E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22573 -0.12174 15.13547 -0.001468 0.004656 -0.004374 3.37951 4.82855 15.13547 -0.001468 0.004656 -0.004374 6.95207 9.13576 21.22731 -0.007144 0.005362 0.001079 3.34684 4.18546 21.22731 -0.007144 0.005362 0.001079 3.25308 8.19398 19.00992 0.017417 0.002160 -0.003401 3.81289 1.51115 12.62355 0.006152 -0.007918 -0.012555 6.85832 3.24368 19.00992 0.017417 0.002160 -0.003401 0.20766 6.46144 12.62355 0.006152 -0.007918 -0.012555 0.89281 2.45573 18.78880 -0.003569 -0.013225 -0.005950 6.31758 7.39467 12.30373 -0.000094 0.017045 0.008615 4.49805 7.40602 18.78880 -0.003569 -0.013225 -0.005950 2.71234 2.44438 12.30373 -0.000094 0.017045 0.008615 3.33803 8.74438 20.47998 -0.021625 0.007228 0.006907 3.89743 0.35251 11.77024 0.010894 -0.018111 -0.020122 6.94326 3.79408 20.47998 -0.021625 0.007228 0.006907 0.29220 5.30280 11.77024 0.010894 -0.018111 -0.020122 3.12061 9.33847 18.13781 -0.015085 0.002250 -0.000834 3.57002 0.99199 14.09438 0.004102 0.007278 0.028341 6.72584 4.38817 18.13781 -0.015085 0.002250 -0.000834 -0.03522 5.94228 14.09438 0.004102 0.007278 0.028341 2.09010 7.27586 18.95711 0.005331 0.012689 -0.000208 5.11370 2.27956 12.69748 0.002117 0.009115 0.010592 5.69533 2.32556 18.95711 0.005331 0.012689 -0.000208 1.50846 7.22985 12.69748 0.002117 0.009115 0.010592 1.12329 0.60347 16.57486 -0.002958 0.011356 0.003217 5.42516 8.79436 14.20651 0.006444 -0.002016 -0.000360 4.72852 5.55376 16.57486 -0.002958 0.011356 0.003217 1.81993 3.84406 14.20651 0.006444 -0.002016 -0.000360 1.84878 5.17818 16.63167 -0.003606 -0.022402 -0.005769 4.89556 4.59569 13.88960 0.003299 0.002861 0.007116 5.45401 0.22788 16.63167 -0.003606 -0.022402 -0.005769 1.29033 9.54598 13.88960 0.003299 0.002861 0.007116 0.52272 7.71028 15.87885 0.012002 0.012624 0.015042 6.71157 1.88853 14.63220 -0.003958 0.009058 -0.006586 4.12795 2.75998 15.87885 0.012002 0.012624 0.015042 3.10633 6.83883 14.63220 -0.003958 0.009058 -0.006586 1.27327 0.58304 20.65180 0.006997 0.011384 0.002513 1.26056 7.88817 21.99943 -0.005871 -0.005134 0.002747 4.87851 5.53333 20.65180 0.006997 0.011384 0.002513 4.86580 2.93787 21.99943 -0.005871 -0.005134 0.002747 1.77592 5.50629 20.77789 -0.005327 0.001885 0.000504 1.84565 2.91235 21.97813 -0.003368 0.004280 0.003229 5.38115 0.55599 20.77789 -0.005327 0.001885 0.000504 5.45089 7.86264 21.97813 -0.003368 0.004280 0.003229 3.44256 5.11301 23.15889 -0.003580 -0.000258 -0.001051 3.31370 3.37801 19.39972 -0.001301 -0.004923 -0.003350 7.04779 0.16271 23.15889 -0.003580 -0.000258 -0.001051 6.91893 8.32830 19.39972 -0.001301 -0.004923 -0.003350 0.93789 1.34014 17.18399 -0.000257 -0.002061 -0.004371 5.75306 8.26150 13.36968 0.002885 -0.003226 0.002881 4.54312 6.29043 17.18399 -0.000257 -0.002061 -0.004371 2.14782 3.31120 13.36968 0.002885 -0.003226 0.002881 1.85223 0.09205 16.97542 0.005281 -0.001895 0.004724 4.73688 9.44751 13.91371 0.005649 -0.001972 -0.001821 5.45747 5.04234 16.97542 0.005281 -0.001895 0.004724 1.13165 4.49721 13.91371 0.005649 -0.001972 -0.001821 1.12797 4.60670 16.30576 0.013368 0.000892 0.004489 5.74704 5.12400 13.92112 -0.003517 -0.003951 -0.007738 4.73320 9.55699 16.30576 0.013368 0.000892 0.004489 2.14181 0.17370 13.92112 -0.003517 -0.003951 -0.007738 1.46993 6.08709 16.54039 0.002866 0.000247 0.001765 4.99001 3.83621 13.24254 0.006586 0.000314 -0.004470 5.07517 1.13679 16.54039 0.002866 0.000247 0.001765 1.38478 8.78651 13.24254 0.006586 0.000314 -0.004470 1.41189 7.88809 15.49131 0.003302 -0.002000 -0.000935 6.10481 1.99698 13.79365 0.008342 -0.010123 0.009207 5.01713 2.93779 15.49131 0.003302 -0.002000 -0.000935 2.49958 6.94727 13.79365 0.008342 -0.010123 0.009207 0.16653 7.02844 15.17493 -0.002213 -0.008332 -0.012788 0.33010 2.37382 14.42184 0.000437 -0.006972 0.007108 3.77176 2.07814 15.17493 -0.002213 -0.008332 -0.012788 3.93533 7.32411 14.42184 0.000437 -0.006972 0.007108 1.11614 1.17656 19.85427 -0.001056 -0.001451 -0.001096 1.22894 6.95024 21.66969 -0.004864 -0.002899 -0.002660 4.72137 6.12685 19.85427 -0.001056 -0.001451 -0.001096 4.83417 1.99995 21.66969 -0.004864 -0.002899 -0.002660 2.09794 0.05932 20.45549 -0.006296 -0.002789 -0.002560 2.10165 8.20483 21.56415 0.000870 -0.000265 0.000858 5.70317 5.00962 20.45549 -0.006296 -0.002789 -0.002560 5.70688 3.25453 21.56415 0.000870 -0.000265 0.000858 0.96603 4.96339 20.55566 -0.004021 -0.000735 -0.007498 0.99767 3.21847 21.55957 0.002906 -0.007405 -0.001292 4.57127 0.01309 20.55566 -0.004021 -0.000735 -0.007498 4.60290 8.16876 21.55957 0.002906 -0.007405 -0.001292 1.94368 6.10350 19.96581 -0.003517 0.000050 -0.002432 1.84731 1.96448 21.68744 0.000253 -0.007996 0.008452 5.54891 1.15320 19.96581 -0.003517 0.000050 -0.002432 5.45254 6.91477 21.68744 0.000253 -0.007996 0.008452 2.73228 5.71787 23.43346 0.000337 0.007931 -0.010313 2.49192 3.16384 18.89825 -0.003153 0.004275 -0.004998 6.33752 0.76757 23.43346 0.000337 0.007931 -0.010313 6.09716 8.11413 18.89825 -0.003153 0.004275 -0.004998 -0.05440 -0.48935 23.87236 -0.011356 0.001710 0.003213 0.49674 7.98374 18.91470 -0.008633 0.001411 -0.003065 3.55084 4.46094 23.87236 -0.011356 0.001710 0.003213 4.10197 3.03345 18.91470 -0.008633 0.001411 -0.003065 ----------------------------------------------------------------------------------- total drift: -0.008682 -0.004066 -0.006081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7786885376 eV energy without entropy= -504.7786885350 energy(sigma->0) = -504.77868854 d Force = 0.3477174E-03[ 0.268E-03, 0.427E-03] d Energy = 0.3492290E-03-0.151E-05 d Force =-0.8499762E+00[-0.850E+00,-0.850E+00] d Ewald =-0.8499754E+00-0.758E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000349 1 .order -0.000348 -0.000427 -0.000268 (g-gl).g = 0.150E-02 g.g = 0.167E-02 gl.gl = 0.221E-02 g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho = 0.249E-03 gamma = 0.67920 trial = 0.23206 opt step = 0.62404 (harmonic = 0.62404) maximal distance =0.00263511 next E = -504.778914 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1021543E-03 (-0.1279558E-01) number of electron 320.0000008 magnetization augmentation part 24.2924260 magnetization free energy = -0.499465690092E+03 energy without entropy= -0.499465690089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2378267E-03 (-0.2874577E-03) number of electron 320.0000008 magnetization augmentation part 24.2936058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 1.1123 free energy = -0.499465927919E+03 energy without entropy= -0.499465927917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2464875E-04 (-0.9203082E-05) number of electron 320.0000008 magnetization augmentation part 24.2930417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 0.9656 2.0686 free energy = -0.499465903270E+03 energy without entropy= -0.499465903268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2779088E-06 (-0.6634402E-05) number of electron 320.0000008 magnetization augmentation part 24.2930417 magnetization free energy = -0.499465903548E+03 energy without entropy= -0.499465903546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6406 2 -41.6406 3 -44.6019 4 -44.6019 5-100.0774 6 -96.0241 7-100.0774 8 -96.0241 9 -79.8445 10 -75.6897 11 -79.8445 12 -75.6897 13 -80.1779 14 -75.2855 15 -80.1779 16 -75.2855 17 -79.4081 18 -76.1754 19 -79.4081 20 -76.1754 21 -79.7627 22 -75.9240 23 -79.7627 24 -75.9240 25 -78.5574 26 -77.0833 27 -78.5574 28 -77.0833 29 -78.4019 30 -76.6503 31 -78.4019 32 -76.6503 33 -77.5524 34 -77.2816 35 -77.5524 36 -77.2816 37 -80.7512 38 -80.7414 39 -80.7512 40 -80.7414 41 -80.7008 42 -80.5473 43 -80.7008 44 -80.5473 45 -81.6551 46 -79.8916 47 -81.6551 48 -79.8916 49 -42.4944 50 -39.3804 51 -42.4944 52 -39.3804 53 -42.3335 54 -40.5065 55 -42.3335 56 -40.5065 57 -42.2896 58 -39.8295 59 -42.2896 60 -39.8295 61 -41.8414 62 -39.7601 63 -41.8414 64 -39.7601 65 -41.3745 66 -39.7106 67 -41.3745 68 -39.7106 69 -40.0195 70 -41.0083 71 -40.0195 72 -41.0083 73 -43.7561 74 -44.1826 75 -43.7561 76 -44.1826 77 -44.1117 78 -44.1288 79 -44.1117 80 -44.1288 81 -44.0241 82 -44.0771 83 -44.0241 84 -44.0771 85 -43.4439 86 -44.0241 87 -43.4439 88 -44.0241 89 -45.5158 90 -43.2799 91 -45.5158 92 -43.2799 93 -45.4774 94 -43.2425 95 -45.4774 96 -43.2425 E-fermi : -1.7115 XC(G=0): -4.2343 alpha+bet : -3.1374 Fermi energy: -1.7115221623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5250 2.00000 2 -28.5070 2.00000 3 -26.3584 2.00000 4 -26.3493 2.00000 5 -25.7191 2.00000 6 -25.6243 2.00000 7 -25.5194 2.00000 8 -25.4382 2.00000 9 -25.4108 2.00000 10 -25.1828 2.00000 11 -25.0565 2.00000 12 -25.0105 2.00000 13 -24.6168 2.00000 14 -24.6093 2.00000 15 -24.4272 2.00000 16 -24.4048 2.00000 17 -24.3848 2.00000 18 -24.3649 2.00000 19 -24.3213 2.00000 20 -24.3101 2.00000 21 -24.1439 2.00000 22 -24.0389 2.00000 23 -23.3174 2.00000 24 -23.2939 2.00000 25 -23.1337 2.00000 26 -23.1324 2.00000 27 -22.1693 2.00000 28 -22.1692 2.00000 29 -21.8258 2.00000 30 -21.8174 2.00000 31 -21.6181 2.00000 32 -21.5342 2.00000 33 -21.3057 2.00000 34 -21.1945 2.00000 35 -20.3662 2.00000 36 -20.3018 2.00000 37 -20.2752 2.00000 38 -20.2466 2.00000 39 -20.0997 2.00000 40 -20.0245 2.00000 41 -14.8406 2.00000 42 -14.4448 2.00000 43 -14.2204 2.00000 44 -14.1975 2.00000 45 -13.8577 2.00000 46 -13.7310 2.00000 47 -13.4639 2.00000 48 -13.1300 2.00000 49 -12.9573 2.00000 50 -12.8442 2.00000 51 -12.8327 2.00000 52 -12.8024 2.00000 53 -12.5922 2.00000 54 -12.5619 2.00000 55 -12.0668 2.00000 56 -11.8530 2.00000 57 -11.7673 2.00000 58 -11.6291 2.00000 59 -11.5742 2.00000 60 -11.3348 2.00000 61 -11.3052 2.00000 62 -11.2205 2.00000 63 -11.0211 2.00000 64 -10.8322 2.00000 65 -10.8155 2.00000 66 -10.7284 2.00000 67 -10.6870 2.00000 68 -10.6845 2.00000 69 -10.5879 2.00000 70 -10.4637 2.00000 71 -10.4062 2.00000 72 -10.2245 2.00000 73 -10.1686 2.00000 74 -10.0530 2.00000 75 -10.0361 2.00000 76 -10.0160 2.00000 77 -9.9727 2.00000 78 -9.7815 2.00000 79 -9.7494 2.00000 80 -9.7446 2.00000 81 -9.7356 2.00000 82 -9.6146 2.00000 83 -9.6003 2.00000 84 -9.4886 2.00000 85 -9.1736 2.00000 86 -8.8783 2.00000 87 -8.7184 2.00000 88 -8.6919 2.00000 89 -8.5029 2.00000 90 -8.4896 2.00000 91 -8.4835 2.00000 92 -8.3547 2.00000 93 -8.3504 2.00000 94 -8.3195 2.00000 95 -8.2060 2.00000 96 -8.1509 2.00000 97 -8.0879 2.00000 98 -8.0766 2.00000 99 -7.9669 2.00000 100 -7.9669 2.00000 101 -7.9030 2.00000 102 -7.8968 2.00000 103 -7.8891 2.00000 104 -7.8347 2.00000 105 -7.8138 2.00000 106 -7.8025 2.00000 107 -7.7451 2.00000 108 -7.7379 2.00000 109 -7.7203 2.00000 110 -7.5157 2.00000 111 -7.5055 2.00000 112 -7.4680 2.00000 113 -7.4432 2.00000 114 -7.3129 2.00000 115 -7.1331 2.00000 116 -6.9379 2.00000 117 -6.8015 2.00000 118 -6.7742 2.00000 119 -6.7541 2.00000 120 -6.7079 2.00000 121 -6.7059 2.00000 122 -6.6732 2.00000 123 -6.4823 2.00000 124 -6.4802 2.00000 125 -6.3362 2.00000 126 -6.3208 2.00000 127 -6.2297 2.00000 128 -6.2260 2.00000 129 -6.1783 2.00000 130 -6.0444 2.00000 131 -6.0361 2.00000 132 -5.9758 2.00000 133 -5.3851 2.00000 134 -5.3105 2.00000 135 -5.3066 2.00000 136 -5.1970 2.00000 137 -5.0304 2.00000 138 -4.9679 2.00000 139 -4.8374 2.00000 140 -4.7560 2.00000 141 -4.4974 2.00000 142 -4.4782 2.00000 143 -4.4213 2.00000 144 -4.2790 2.00000 145 -4.2625 2.00000 146 -4.1461 2.00000 147 -3.9196 2.00000 148 -3.8962 2.00000 149 -3.8015 2.00000 150 -3.7928 2.00000 151 -3.6919 2.00000 152 -3.6710 2.00000 153 -3.5637 2.00000 154 -3.4258 2.00000 155 -2.4593 2.00000 156 -2.3972 2.00000 157 -2.2395 2.00000 158 -2.1378 2.00000 159 -1.9371 2.00000 160 -1.9114 2.00000 161 -1.5148 0.00000 162 -0.3060 0.00000 163 -0.0070 0.00000 164 0.3554 0.00000 165 1.0405 0.00000 166 1.2505 0.00000 167 1.4971 0.00000 168 1.8451 0.00000 169 1.9617 0.00000 170 1.9740 0.00000 171 1.9938 0.00000 172 2.2236 0.00000 173 2.4531 0.00000 174 2.5129 0.00000 175 2.6900 0.00000 176 2.7768 0.00000 177 2.8631 0.00000 178 2.9496 0.00000 179 2.9916 0.00000 180 3.0054 0.00000 181 3.0124 0.00000 182 3.1637 0.00000 183 3.1856 0.00000 184 3.2795 0.00000 185 3.3623 0.00000 186 3.4889 0.00000 187 3.5602 0.00000 188 3.7466 0.00000 189 3.7547 0.00000 190 3.7816 0.00000 191 3.8088 0.00000 192 3.9506 0.00000 193 4.1172 0.00000 194 4.1314 0.00000 195 4.1587 0.00000 196 4.2111 0.00000 197 4.2877 0.00000 198 4.4690 0.00000 199 4.5023 0.00000 200 4.6308 0.00000 201 4.7195 0.00000 202 4.9378 0.00000 203 4.9730 0.00000 204 5.0302 0.00000 205 5.1810 0.00000 206 5.2362 0.00000 207 5.2902 0.00000 208 5.2905 0.00000 209 5.3314 0.00000 210 5.3514 0.00000 211 5.4760 0.00000 212 5.4984 0.00000 213 5.5649 0.00000 214 5.5870 0.00000 215 5.6499 0.00000 216 5.6600 0.00000 217 5.7283 0.00000 218 5.7947 0.00000 219 5.8256 0.00000 220 5.8746 0.00000 221 5.8966 0.00000 222 5.9589 0.00000 223 5.9765 0.00000 224 6.0561 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5183 2.00000 2 -28.5093 2.00000 3 -26.3557 2.00000 4 -26.3512 2.00000 5 -25.7005 2.00000 6 -25.6551 2.00000 7 -25.4958 2.00000 8 -25.4569 2.00000 9 -25.3652 2.00000 10 -25.2516 2.00000 11 -25.0497 2.00000 12 -25.0277 2.00000 13 -24.6721 2.00000 14 -24.6597 2.00000 15 -24.4307 2.00000 16 -24.4206 2.00000 17 -24.4165 2.00000 18 -24.4095 2.00000 19 -24.2110 2.00000 20 -24.1784 2.00000 21 -24.1210 2.00000 22 -24.0425 2.00000 23 -23.3126 2.00000 24 -23.3007 2.00000 25 -23.1336 2.00000 26 -23.1330 2.00000 27 -22.1664 2.00000 28 -22.1660 2.00000 29 -21.8537 2.00000 30 -21.8526 2.00000 31 -21.5733 2.00000 32 -21.5309 2.00000 33 -21.2694 2.00000 34 -21.2170 2.00000 35 -20.3477 2.00000 36 -20.3102 2.00000 37 -20.2793 2.00000 38 -20.2702 2.00000 39 -20.0748 2.00000 40 -20.0374 2.00000 41 -14.8147 2.00000 42 -14.6386 2.00000 43 -14.2150 2.00000 44 -14.2031 2.00000 45 -13.8630 2.00000 46 -13.7837 2.00000 47 -13.3203 2.00000 48 -13.2659 2.00000 49 -13.0837 2.00000 50 -13.0200 2.00000 51 -12.7749 2.00000 52 -12.7449 2.00000 53 -12.5648 2.00000 54 -12.4998 2.00000 55 -11.9793 2.00000 56 -11.9253 2.00000 57 -11.5946 2.00000 58 -11.5201 2.00000 59 -11.4825 2.00000 60 -11.2827 2.00000 61 -11.2545 2.00000 62 -11.2248 2.00000 63 -10.9729 2.00000 64 -10.8545 2.00000 65 -10.8172 2.00000 66 -10.7658 2.00000 67 -10.7220 2.00000 68 -10.6426 2.00000 69 -10.5734 2.00000 70 -10.4811 2.00000 71 -10.2874 2.00000 72 -10.2133 2.00000 73 -10.1099 2.00000 74 -10.0693 2.00000 75 -10.0339 2.00000 76 -9.9915 2.00000 77 -9.9677 2.00000 78 -9.9623 2.00000 79 -9.7744 2.00000 80 -9.7567 2.00000 81 -9.6845 2.00000 82 -9.5795 2.00000 83 -9.5596 2.00000 84 -9.4608 2.00000 85 -9.1236 2.00000 86 -8.8825 2.00000 87 -8.8072 2.00000 88 -8.7116 2.00000 89 -8.5723 2.00000 90 -8.5486 2.00000 91 -8.3930 2.00000 92 -8.3634 2.00000 93 -8.3149 2.00000 94 -8.2822 2.00000 95 -8.2029 2.00000 96 -8.1204 2.00000 97 -8.0932 2.00000 98 -8.0797 2.00000 99 -8.0518 2.00000 100 -8.0310 2.00000 101 -8.0077 2.00000 102 -7.9693 2.00000 103 -7.9272 2.00000 104 -7.8238 2.00000 105 -7.8078 2.00000 106 -7.7565 2.00000 107 -7.7332 2.00000 108 -7.7002 2.00000 109 -7.6506 2.00000 110 -7.5282 2.00000 111 -7.4889 2.00000 112 -7.4825 2.00000 113 -7.4443 2.00000 114 -7.4348 2.00000 115 -7.0722 2.00000 116 -7.0297 2.00000 117 -6.8262 2.00000 118 -6.8123 2.00000 119 -6.7273 2.00000 120 -6.7092 2.00000 121 -6.6745 2.00000 122 -6.6271 2.00000 123 -6.4134 2.00000 124 -6.4002 2.00000 125 -6.3417 2.00000 126 -6.3300 2.00000 127 -6.2831 2.00000 128 -6.2008 2.00000 129 -6.1767 2.00000 130 -6.1596 2.00000 131 -6.0908 2.00000 132 -6.0666 2.00000 133 -5.3848 2.00000 134 -5.3516 2.00000 135 -5.2952 2.00000 136 -5.2095 2.00000 137 -5.0064 2.00000 138 -4.9698 2.00000 139 -4.8222 2.00000 140 -4.7891 2.00000 141 -4.4943 2.00000 142 -4.4902 2.00000 143 -4.3630 2.00000 144 -4.3063 2.00000 145 -4.2670 2.00000 146 -4.2222 2.00000 147 -3.9349 2.00000 148 -3.9269 2.00000 149 -3.7768 2.00000 150 -3.7636 2.00000 151 -3.6926 2.00000 152 -3.6916 2.00000 153 -3.5188 2.00000 154 -3.4503 2.00000 155 -2.4299 2.00000 156 -2.4005 2.00000 157 -2.2105 2.00000 158 -2.1603 2.00000 159 -1.9379 2.00000 160 -1.9258 2.00000 161 -1.1681 0.00000 162 -0.4568 0.00000 163 0.3388 0.00000 164 0.4275 0.00000 165 0.7590 0.00000 166 1.1583 0.00000 167 1.5175 0.00000 168 1.6156 0.00000 169 1.7917 0.00000 170 1.8610 0.00000 171 2.1877 0.00000 172 2.3475 0.00000 173 2.4618 0.00000 174 2.4830 0.00000 175 2.5921 0.00000 176 2.7318 0.00000 177 2.7684 0.00000 178 2.9248 0.00000 179 3.0722 0.00000 180 3.0873 0.00000 181 3.1378 0.00000 182 3.1614 0.00000 183 3.3004 0.00000 184 3.3771 0.00000 185 3.3791 0.00000 186 3.4800 0.00000 187 3.5311 0.00000 188 3.7066 0.00000 189 3.7682 0.00000 190 3.8331 0.00000 191 3.8912 0.00000 192 4.0461 0.00000 193 4.1874 0.00000 194 4.2169 0.00000 195 4.2846 0.00000 196 4.3705 0.00000 197 4.4612 0.00000 198 4.5248 0.00000 199 4.6122 0.00000 200 4.6480 0.00000 201 4.8031 0.00000 202 4.8153 0.00000 203 4.8875 0.00000 204 4.9879 0.00000 205 5.0113 0.00000 206 5.1238 0.00000 207 5.1416 0.00000 208 5.2159 0.00000 209 5.2999 0.00000 210 5.4138 0.00000 211 5.4235 0.00000 212 5.5130 0.00000 213 5.5298 0.00000 214 5.5537 0.00000 215 5.6422 0.00000 216 5.6526 0.00000 217 5.7538 0.00000 218 5.7913 0.00000 219 5.8089 0.00000 220 5.8486 0.00000 221 5.9112 0.00000 222 5.9349 0.00000 223 6.0123 0.00000 224 6.0390 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5160 2.00000 2 -28.5160 2.00000 3 -26.3538 2.00000 4 -26.3538 2.00000 5 -25.6661 2.00000 6 -25.6661 2.00000 7 -25.5360 2.00000 8 -25.5360 2.00000 9 -25.2144 2.00000 10 -25.2144 2.00000 11 -25.0698 2.00000 12 -25.0698 2.00000 13 -24.6114 2.00000 14 -24.6114 2.00000 15 -24.4161 2.00000 16 -24.4161 2.00000 17 -24.3743 2.00000 18 -24.3743 2.00000 19 -24.3167 2.00000 20 -24.3167 2.00000 21 -24.0867 2.00000 22 -24.0867 2.00000 23 -23.3061 2.00000 24 -23.3061 2.00000 25 -23.1332 2.00000 26 -23.1332 2.00000 27 -22.1693 2.00000 28 -22.1693 2.00000 29 -21.8230 2.00000 30 -21.8230 2.00000 31 -21.5738 2.00000 32 -21.5738 2.00000 33 -21.2545 2.00000 34 -21.2545 2.00000 35 -20.3299 2.00000 36 -20.3299 2.00000 37 -20.2599 2.00000 38 -20.2599 2.00000 39 -20.0633 2.00000 40 -20.0633 2.00000 41 -14.6949 2.00000 42 -14.6949 2.00000 43 -14.2094 2.00000 44 -14.2094 2.00000 45 -13.6204 2.00000 46 -13.6204 2.00000 47 -13.4330 2.00000 48 -13.4330 2.00000 49 -12.9026 2.00000 50 -12.9026 2.00000 51 -12.8194 2.00000 52 -12.8194 2.00000 53 -12.6168 2.00000 54 -12.6168 2.00000 55 -11.9107 2.00000 56 -11.9107 2.00000 57 -11.6391 2.00000 58 -11.6391 2.00000 59 -11.4818 2.00000 60 -11.4818 2.00000 61 -11.2863 2.00000 62 -11.2863 2.00000 63 -10.9051 2.00000 64 -10.9051 2.00000 65 -10.7708 2.00000 66 -10.7708 2.00000 67 -10.7430 2.00000 68 -10.7430 2.00000 69 -10.5722 2.00000 70 -10.5722 2.00000 71 -10.2845 2.00000 72 -10.2845 2.00000 73 -10.0875 2.00000 74 -10.0875 2.00000 75 -10.0207 2.00000 76 -10.0207 2.00000 77 -9.8342 2.00000 78 -9.8342 2.00000 79 -9.7238 2.00000 80 -9.7238 2.00000 81 -9.7028 2.00000 82 -9.7028 2.00000 83 -9.5766 2.00000 84 -9.5766 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.7013 2.00000 88 -8.7013 2.00000 89 -8.5127 2.00000 90 -8.5127 2.00000 91 -8.4462 2.00000 92 -8.4462 2.00000 93 -8.3269 2.00000 94 -8.3269 2.00000 95 -8.1466 2.00000 96 -8.1466 2.00000 97 -8.0819 2.00000 98 -8.0819 2.00000 99 -8.0140 2.00000 100 -8.0140 2.00000 101 -7.9437 2.00000 102 -7.9437 2.00000 103 -7.8439 2.00000 104 -7.8439 2.00000 105 -7.7526 2.00000 106 -7.7526 2.00000 107 -7.7282 2.00000 108 -7.7282 2.00000 109 -7.5599 2.00000 110 -7.5599 2.00000 111 -7.4740 2.00000 112 -7.4740 2.00000 113 -7.4401 2.00000 114 -7.4401 2.00000 115 -7.0842 2.00000 116 -7.0842 2.00000 117 -6.8723 2.00000 118 -6.8723 2.00000 119 -6.7037 2.00000 120 -6.7037 2.00000 121 -6.6682 2.00000 122 -6.6682 2.00000 123 -6.4365 2.00000 124 -6.4365 2.00000 125 -6.3051 2.00000 126 -6.3051 2.00000 127 -6.2056 2.00000 128 -6.2056 2.00000 129 -6.1486 2.00000 130 -6.1486 2.00000 131 -6.0128 2.00000 132 -6.0128 2.00000 133 -5.3251 2.00000 134 -5.3251 2.00000 135 -5.2428 2.00000 136 -5.2428 2.00000 137 -5.0138 2.00000 138 -5.0138 2.00000 139 -4.7906 2.00000 140 -4.7906 2.00000 141 -4.4769 2.00000 142 -4.4769 2.00000 143 -4.3246 2.00000 144 -4.3246 2.00000 145 -4.2535 2.00000 146 -4.2535 2.00000 147 -3.9242 2.00000 148 -3.9242 2.00000 149 -3.7647 2.00000 150 -3.7647 2.00000 151 -3.7115 2.00000 152 -3.7115 2.00000 153 -3.4875 2.00000 154 -3.4875 2.00000 155 -2.4198 2.00000 156 -2.4198 2.00000 157 -2.1884 2.00000 158 -2.1884 2.00000 159 -1.9301 2.00000 160 -1.9301 2.00000 161 -1.0943 0.00000 162 -1.0943 0.00000 163 0.4064 0.00000 164 0.4064 0.00000 165 1.2296 0.00000 166 1.2296 0.00000 167 1.5771 0.00000 168 1.5771 0.00000 169 1.8902 0.00000 170 1.8902 0.00000 171 2.1547 0.00000 172 2.1547 0.00000 173 2.4730 0.00000 174 2.4730 0.00000 175 2.6467 0.00000 176 2.6467 0.00000 177 2.9079 0.00000 178 2.9079 0.00000 179 3.0150 0.00000 180 3.0150 0.00000 181 3.1124 0.00000 182 3.1124 0.00000 183 3.2347 0.00000 184 3.2347 0.00000 185 3.4096 0.00000 186 3.4096 0.00000 187 3.5956 0.00000 188 3.5956 0.00000 189 3.7453 0.00000 190 3.7453 0.00000 191 3.9379 0.00000 192 3.9379 0.00000 193 4.2863 0.00000 194 4.2863 0.00000 195 4.4079 0.00000 196 4.4079 0.00000 197 4.5008 0.00000 198 4.5008 0.00000 199 4.6086 0.00000 200 4.6086 0.00000 201 4.7688 0.00000 202 4.7688 0.00000 203 4.9477 0.00000 204 4.9477 0.00000 205 5.0099 0.00000 206 5.0099 0.00000 207 5.1913 0.00000 208 5.1913 0.00000 209 5.2093 0.00000 210 5.2093 0.00000 211 5.4428 0.00000 212 5.4428 0.00000 213 5.5425 0.00000 214 5.5425 0.00000 215 5.6199 0.00000 216 5.6199 0.00000 217 5.6955 0.00000 218 5.6955 0.00000 219 5.8280 0.00000 220 5.8280 0.00000 221 5.9158 0.00000 222 5.9158 0.00000 223 5.9569 0.00000 224 5.9569 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5140 2.00000 2 -28.5136 2.00000 3 -26.3545 2.00000 4 -26.3522 2.00000 5 -25.6616 2.00000 6 -25.6451 2.00000 7 -25.5611 2.00000 8 -25.5507 2.00000 9 -25.2136 2.00000 10 -25.1911 2.00000 11 -25.0921 2.00000 12 -25.0817 2.00000 13 -24.6768 2.00000 14 -24.6738 2.00000 15 -24.4272 2.00000 16 -24.4167 2.00000 17 -24.4145 2.00000 18 -24.4140 2.00000 19 -24.1978 2.00000 20 -24.1961 2.00000 21 -24.0766 2.00000 22 -24.0740 2.00000 23 -23.3135 2.00000 24 -23.2993 2.00000 25 -23.1348 2.00000 26 -23.1326 2.00000 27 -22.1684 2.00000 28 -22.1641 2.00000 29 -21.8614 2.00000 30 -21.8503 2.00000 31 -21.5611 2.00000 32 -21.5294 2.00000 33 -21.2748 2.00000 34 -21.2199 2.00000 35 -20.3491 2.00000 36 -20.3113 2.00000 37 -20.2747 2.00000 38 -20.2719 2.00000 39 -20.0825 2.00000 40 -20.0299 2.00000 41 -14.7686 2.00000 42 -14.7203 2.00000 43 -14.2181 2.00000 44 -14.2006 2.00000 45 -13.7342 2.00000 46 -13.7206 2.00000 47 -13.4137 2.00000 48 -13.3541 2.00000 49 -13.0830 2.00000 50 -13.0422 2.00000 51 -12.8064 2.00000 52 -12.7312 2.00000 53 -12.5469 2.00000 54 -12.5346 2.00000 55 -11.8598 2.00000 56 -11.7732 2.00000 57 -11.6790 2.00000 58 -11.6504 2.00000 59 -11.4448 2.00000 60 -11.3201 2.00000 61 -11.2979 2.00000 62 -11.1360 2.00000 63 -10.9708 2.00000 64 -10.8765 2.00000 65 -10.8073 2.00000 66 -10.7924 2.00000 67 -10.7360 2.00000 68 -10.6621 2.00000 69 -10.5984 2.00000 70 -10.4476 2.00000 71 -10.2331 2.00000 72 -10.2203 2.00000 73 -10.0793 2.00000 74 -10.0790 2.00000 75 -10.0293 2.00000 76 -9.9865 2.00000 77 -9.9743 2.00000 78 -9.9349 2.00000 79 -9.7368 2.00000 80 -9.6823 2.00000 81 -9.6781 2.00000 82 -9.6756 2.00000 83 -9.5533 2.00000 84 -9.5348 2.00000 85 -9.0743 2.00000 86 -9.0203 2.00000 87 -8.7527 2.00000 88 -8.7387 2.00000 89 -8.6185 2.00000 90 -8.5587 2.00000 91 -8.3950 2.00000 92 -8.3716 2.00000 93 -8.2900 2.00000 94 -8.2789 2.00000 95 -8.1659 2.00000 96 -8.1612 2.00000 97 -8.1047 2.00000 98 -8.0906 2.00000 99 -8.0401 2.00000 100 -8.0393 2.00000 101 -7.9799 2.00000 102 -7.9677 2.00000 103 -7.8816 2.00000 104 -7.8453 2.00000 105 -7.7730 2.00000 106 -7.7476 2.00000 107 -7.6629 2.00000 108 -7.6547 2.00000 109 -7.5767 2.00000 110 -7.5514 2.00000 111 -7.5473 2.00000 112 -7.4593 2.00000 113 -7.4411 2.00000 114 -7.3953 2.00000 115 -7.1717 2.00000 116 -7.0325 2.00000 117 -6.9753 2.00000 118 -6.7575 2.00000 119 -6.7291 2.00000 120 -6.7146 2.00000 121 -6.6601 2.00000 122 -6.6428 2.00000 123 -6.4589 2.00000 124 -6.3804 2.00000 125 -6.3495 2.00000 126 -6.2761 2.00000 127 -6.2583 2.00000 128 -6.2193 2.00000 129 -6.1786 2.00000 130 -6.1637 2.00000 131 -6.0800 2.00000 132 -6.0686 2.00000 133 -5.4101 2.00000 134 -5.3292 2.00000 135 -5.2860 2.00000 136 -5.1857 2.00000 137 -5.0141 2.00000 138 -4.9436 2.00000 139 -4.8310 2.00000 140 -4.8264 2.00000 141 -4.5268 2.00000 142 -4.4178 2.00000 143 -4.3828 2.00000 144 -4.3255 2.00000 145 -4.2464 2.00000 146 -4.2273 2.00000 147 -3.9360 2.00000 148 -3.9201 2.00000 149 -3.8192 2.00000 150 -3.7350 2.00000 151 -3.7037 2.00000 152 -3.7029 2.00000 153 -3.4993 2.00000 154 -3.4482 2.00000 155 -2.4398 2.00000 156 -2.3999 2.00000 157 -2.2181 2.00000 158 -2.1471 2.00000 159 -1.9381 2.00000 160 -1.9213 2.00000 161 -0.9037 0.00000 162 -0.7522 0.00000 163 0.2094 0.00000 164 0.3169 0.00000 165 0.9185 0.00000 166 1.0818 0.00000 167 1.5479 0.00000 168 1.6897 0.00000 169 2.0528 0.00000 170 2.0958 0.00000 171 2.1221 0.00000 172 2.2956 0.00000 173 2.4866 0.00000 174 2.5491 0.00000 175 2.6430 0.00000 176 2.6749 0.00000 177 2.8407 0.00000 178 2.9145 0.00000 179 2.9987 0.00000 180 3.1187 0.00000 181 3.1429 0.00000 182 3.1699 0.00000 183 3.2403 0.00000 184 3.2661 0.00000 185 3.3417 0.00000 186 3.4280 0.00000 187 3.5944 0.00000 188 3.6237 0.00000 189 3.7032 0.00000 190 3.7211 0.00000 191 3.8833 0.00000 192 3.9123 0.00000 193 4.1695 0.00000 194 4.1706 0.00000 195 4.3323 0.00000 196 4.3987 0.00000 197 4.4817 0.00000 198 4.4938 0.00000 199 4.6642 0.00000 200 4.6956 0.00000 201 4.8061 0.00000 202 4.8468 0.00000 203 4.8639 0.00000 204 4.9837 0.00000 205 5.0117 0.00000 206 5.0170 0.00000 207 5.0636 0.00000 208 5.2048 0.00000 209 5.2602 0.00000 210 5.3646 0.00000 211 5.4134 0.00000 212 5.5007 0.00000 213 5.5989 0.00000 214 5.6118 0.00000 215 5.6630 0.00000 216 5.6643 0.00000 217 5.6998 0.00000 218 5.7309 0.00000 219 5.7800 0.00000 220 5.8380 0.00000 221 5.8851 0.00000 222 5.8879 0.00000 223 5.9405 0.00000 224 6.0177 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.001 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.012 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.012 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289132 Edisp (eV): -5.31302 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78722.94127 79116.84074-85635.16622 -393.06752 383.85742 323.42542 Hartree 83500.33793 83836.56237-77874.78917 -200.31543 187.14794 187.83664 E(xc) -1470.72051 -1470.11541 -1473.80511 -0.92893 1.03194 0.87793 Local ************************159144.61218 556.95538 -531.75920 -484.36645 n-local -842.92832 -835.61347 -856.94169 -2.99678 0.73111 1.07234 augment 207.13272 208.83625 219.99211 2.32343 -2.54915 -1.64856 Kinetic 6068.31347 6079.64935 6266.21234 38.36299 -38.13793 -28.29884 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71036 -6.44697 -5.83313 0.07804 -0.12728 -0.00860 ------------------------------------------------------------------------------------- Total 3.01307 1.09240 -2.98006 0.41119 0.19485 -1.11012 in kB 2.60089 0.94296 -2.57239 0.35494 0.16819 -0.95826 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 0.159E+01 0.145E+03 -.279E+01 -.106E+01 -.146E+03 -.595E+00 -.545E+00 0.151E+01 -.272E-03 0.235E-03 -.773E-03 0.338E+01 0.159E+01 0.145E+03 -.279E+01 -.106E+01 -.146E+03 -.595E+00 -.545E+00 0.151E+01 -.272E-03 0.235E-03 -.773E-03 -.803E-01 0.554E+00 -.279E+03 -.160E+00 -.118E+01 0.278E+03 0.233E+00 0.639E+00 0.109E+01 0.219E-03 0.649E-04 -.713E-03 -.803E-01 0.554E+00 -.279E+03 -.160E+00 -.118E+01 0.278E+03 0.233E+00 0.639E+00 0.109E+01 0.219E-03 0.649E-04 -.713E-03 -.884E+01 -.646E+01 -.289E+03 0.755E+01 0.802E+01 0.283E+03 0.129E+01 -.156E+01 0.593E+01 -.761E-03 0.569E-03 -.234E-02 0.500E+01 0.172E+01 0.992E+03 -.623E+01 -.463E+01 -.998E+03 0.124E+01 0.289E+01 0.613E+01 0.573E-02 0.171E-02 0.679E-03 -.884E+01 -.646E+01 -.289E+03 0.755E+01 0.802E+01 0.283E+03 0.129E+01 -.156E+01 0.593E+01 -.761E-03 0.569E-03 -.234E-02 0.500E+01 0.172E+01 0.992E+03 -.623E+01 -.463E+01 -.998E+03 0.124E+01 0.289E+01 0.613E+01 0.573E-02 0.171E-02 0.679E-03 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.990E+01 -.265E-02 0.206E-02 -.168E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.739E-02 0.722E-02 -.193E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.990E+01 -.265E-02 0.206E-02 -.168E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.739E-02 0.722E-02 -.193E-02 -.148E+02 -.892E+02 -.859E+03 0.166E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 0.532E-03 0.995E-04 -.303E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.128E+04 -.299E+01 0.422E+02 0.329E+02 0.225E-02 -.735E-02 -.303E-02 -.148E+02 -.892E+02 -.859E+03 0.166E+02 0.100E+03 0.889E+03 -.189E+01 -.108E+02 -.304E+02 0.532E-03 0.995E-04 -.303E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.128E+04 -.299E+01 0.422E+02 0.329E+02 0.225E-02 -.735E-02 -.303E-02 0.693E+01 -.203E+03 0.344E+02 -.912E+01 0.243E+03 -.652E+02 0.217E+01 -.409E+02 0.308E+02 0.597E-03 0.557E-03 -.211E-02 0.605E+02 0.978E+02 0.481E+03 -.653E+02 -.111E+03 -.451E+03 0.483E+01 0.132E+02 -.293E+02 -.260E-03 -.577E-02 0.531E-02 0.693E+01 -.203E+03 0.344E+02 -.912E+01 0.243E+03 -.652E+02 0.217E+01 -.409E+02 0.308E+02 0.597E-03 0.557E-03 -.211E-02 0.605E+02 0.978E+02 0.481E+03 -.653E+02 -.111E+03 -.451E+03 0.483E+01 0.132E+02 -.293E+02 -.260E-03 -.577E-02 0.531E-02 0.174E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 -.247E-02 -.218E-02 -.247E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 0.200E-01 0.844E-02 0.106E-02 0.174E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 -.247E-02 -.218E-02 -.247E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 0.200E-01 0.844E-02 0.106E-02 -.495E+01 -.160E+02 0.195E+03 -.104E+02 0.984E+01 -.230E+03 0.154E+02 0.614E+01 0.347E+02 -.385E-03 0.213E-02 -.254E-02 0.157E+02 0.302E+02 0.595E+03 -.666E+01 -.416E+02 -.568E+03 -.905E+01 0.113E+02 -.265E+02 -.340E-03 -.567E-04 -.256E-02 -.495E+01 -.160E+02 0.195E+03 -.104E+02 0.984E+01 -.230E+03 0.154E+02 0.614E+01 0.347E+02 -.385E-03 0.213E-02 -.254E-02 0.157E+02 0.302E+02 0.595E+03 -.666E+01 -.416E+02 -.568E+03 -.905E+01 0.113E+02 -.265E+02 -.340E-03 -.567E-04 -.256E-02 -.376E+02 0.404E+02 0.940E+02 0.735E+02 -.499E+02 -.746E+02 -.358E+02 0.957E+01 -.194E+02 -.395E-03 -.600E-02 -.221E-02 0.448E+02 -.544E+02 0.731E+03 -.674E+02 0.615E+02 -.719E+03 0.226E+02 -.708E+01 -.118E+02 0.229E-02 -.243E-03 -.153E-02 -.376E+02 0.404E+02 0.940E+02 0.735E+02 -.499E+02 -.746E+02 -.358E+02 0.957E+01 -.194E+02 -.395E-03 -.600E-02 -.221E-02 0.448E+02 -.544E+02 0.731E+03 -.674E+02 0.615E+02 -.719E+03 0.226E+02 -.708E+01 -.118E+02 0.229E-02 -.243E-03 -.153E-02 0.554E+02 -.294E+02 0.170E+03 -.760E+02 0.384E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 0.173E-02 0.174E-02 -.104E-02 -.579E+02 -.898E+01 0.521E+03 0.443E+02 -.419E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.235E-03 0.157E-02 -.372E-02 0.554E+02 -.294E+02 0.170E+03 -.760E+02 0.384E+02 -.139E+03 0.206E+02 -.904E+01 -.312E+02 0.173E-02 0.174E-02 -.104E-02 -.579E+02 -.898E+01 0.521E+03 0.443E+02 -.419E+01 -.494E+03 0.135E+02 0.132E+02 -.266E+02 -.235E-03 0.157E-02 -.372E-02 0.316E+01 -.719E+01 -.755E+03 -.209E+02 0.862E+01 0.783E+03 0.178E+02 -.142E+01 -.281E+02 -.844E-03 0.201E-02 -.119E-02 0.317E+02 0.757E+01 -.108E+04 -.524E+02 0.896E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.274E-02 -.238E-02 -.206E-02 0.316E+01 -.719E+01 -.755E+03 -.209E+02 0.862E+01 0.783E+03 0.178E+02 -.142E+01 -.281E+02 -.844E-03 0.201E-02 -.119E-02 0.317E+02 0.757E+01 -.108E+04 -.524E+02 0.896E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.274E-02 -.238E-02 -.206E-02 0.258E+01 0.668E+00 -.787E+03 0.140E+02 0.196E+01 0.814E+03 -.166E+02 -.262E+01 -.268E+02 -.129E-02 0.586E-03 -.271E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 -.129E-03 -.828E-03 -.154E-02 0.258E+01 0.668E+00 -.787E+03 0.140E+02 0.196E+01 0.814E+03 -.166E+02 -.262E+01 -.268E+02 -.129E-02 0.586E-03 -.271E-02 -.334E+02 0.103E+02 -.108E+04 0.556E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 -.129E-03 -.828E-03 -.154E-02 -.305E+02 -.328E+02 -.110E+04 0.560E+02 0.377E+02 0.107E+04 -.255E+02 -.494E+01 0.333E+02 -.967E-03 0.104E-02 -.174E-02 0.628E+01 -.947E+01 -.394E+03 -.506E+01 0.252E+02 0.419E+03 -.124E+01 -.157E+02 -.245E+02 0.216E-03 0.109E-03 -.316E-02 -.305E+02 -.328E+02 -.110E+04 0.560E+02 0.377E+02 0.107E+04 -.255E+02 -.494E+01 0.333E+02 -.967E-03 0.104E-02 -.174E-02 0.628E+01 -.947E+01 -.394E+03 -.506E+01 0.252E+02 0.419E+03 -.124E+01 -.157E+02 -.245E+02 0.216E-03 0.109E-03 -.316E-02 0.946E+01 -.534E+02 -.246E+02 -.111E+02 0.598E+02 0.297E+02 0.170E+01 -.640E+01 -.509E+01 -.617E-04 -.765E-04 -.598E-03 0.130E+01 0.121E+02 0.174E+03 0.435E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.443E-03 0.435E-03 0.137E-03 0.946E+01 -.534E+02 -.246E+02 -.111E+02 0.598E+02 0.297E+02 0.170E+01 -.640E+01 -.509E+01 -.617E-04 -.765E-04 -.598E-03 0.130E+01 0.121E+02 0.174E+03 0.435E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.443E-03 0.435E-03 0.137E-03 -.499E+02 0.311E+02 -.386E+01 0.561E+02 -.355E+02 0.710E+01 -.619E+01 0.443E+01 -.322E+01 0.618E-04 -.182E-04 -.361E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.286E+02 -.137E+03 0.540E+01 -.506E+01 0.220E+01 0.164E-03 -.323E-03 -.373E-04 -.499E+02 0.311E+02 -.386E+01 0.561E+02 -.355E+02 0.710E+01 -.619E+01 0.443E+01 -.322E+01 0.618E-04 -.182E-04 -.361E-03 0.409E+02 -.235E+02 0.135E+03 -.463E+02 0.286E+02 -.137E+03 0.540E+01 -.506E+01 0.220E+01 0.164E-03 -.323E-03 -.373E-04 0.564E+02 0.510E+02 0.561E+02 -.625E+02 -.560E+02 -.589E+02 0.607E+01 0.502E+01 0.278E+01 0.373E-03 0.630E-04 -.279E-03 -.346E+02 -.240E+02 0.113E+03 0.406E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.280E+00 -.537E-04 -.259E-03 -.735E-04 0.564E+02 0.510E+02 0.561E+02 -.625E+02 -.560E+02 -.589E+02 0.607E+01 0.502E+01 0.278E+01 0.373E-03 0.630E-04 -.279E-03 -.346E+02 -.240E+02 0.113E+03 0.406E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.280E+00 -.537E-04 -.259E-03 -.735E-04 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.233E+02 0.290E+01 -.731E+01 0.639E+00 0.860E-04 -.371E-03 -.352E-03 -.876E+01 0.223E+02 0.190E+03 0.936E+01 -.278E+02 -.195E+03 -.584E+00 0.546E+01 0.476E+01 0.496E-03 -.106E-02 -.623E-03 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.233E+02 0.290E+01 -.731E+01 0.639E+00 0.860E-04 -.371E-03 -.352E-03 -.876E+01 0.223E+02 0.190E+03 0.936E+01 -.278E+02 -.195E+03 -.584E+00 0.546E+01 0.476E+01 0.496E-03 -.106E-02 -.623E-03 -.679E+02 -.197E+02 0.743E+02 0.751E+02 0.211E+02 -.774E+02 -.721E+01 -.148E+01 0.311E+01 0.487E-03 0.195E-03 -.653E-03 0.124E+01 -.250E+01 0.162E+03 -.462E+01 0.303E+01 -.166E+03 0.340E+01 -.539E+00 0.469E+01 -.365E-03 0.481E-03 -.107E-02 -.679E+02 -.197E+02 0.743E+02 0.751E+02 0.211E+02 -.774E+02 -.721E+01 -.148E+01 0.311E+01 0.487E-03 0.195E-03 -.653E-03 0.124E+01 -.250E+01 0.162E+03 -.462E+01 0.303E+01 -.166E+03 0.340E+01 -.539E+00 0.469E+01 -.365E-03 0.481E-03 -.107E-02 0.297E+02 0.263E+02 0.823E+02 -.319E+02 -.301E+02 -.861E+02 0.216E+01 0.382E+01 0.384E+01 -.126E-03 -.202E-03 -.454E-03 -.598E+02 -.338E+02 0.115E+03 0.667E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.163E+01 -.577E-03 -.110E-03 -.385E-03 0.297E+02 0.263E+02 0.823E+02 -.319E+02 -.301E+02 -.861E+02 0.216E+01 0.382E+01 0.384E+01 -.126E-03 -.202E-03 -.454E-03 -.598E+02 -.338E+02 0.115E+03 0.667E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.163E+01 -.577E-03 -.110E-03 -.385E-03 0.300E+01 -.209E+02 -.402E+02 -.418E+01 0.252E+02 0.345E+02 0.119E+01 -.427E+01 0.568E+01 0.741E-05 -.368E-03 0.122E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 -.422E-04 0.160E-03 -.209E-03 0.300E+01 -.209E+02 -.402E+02 -.418E+01 0.252E+02 0.345E+02 0.119E+01 -.427E+01 0.568E+01 0.741E-05 -.368E-03 0.122E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.304E+00 0.721E+01 0.243E+01 -.422E-04 0.160E-03 -.209E-03 -.493E+02 0.133E+02 -.104E+03 0.556E+02 -.173E+02 0.103E+03 -.622E+01 0.394E+01 0.139E+01 -.237E-03 0.229E-03 -.363E-03 -.511E+02 -.198E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.316E+01 0.599E-04 -.811E-04 -.400E-03 -.493E+02 0.133E+02 -.104E+03 0.556E+02 -.173E+02 0.103E+03 -.622E+01 0.394E+01 0.139E+01 -.237E-03 0.229E-03 -.363E-03 -.511E+02 -.198E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.316E+01 0.599E-04 -.811E-04 -.400E-03 0.474E+02 0.154E+02 -.106E+03 -.534E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.156E+01 -.395E-03 -.182E-03 -.573E-03 0.524E+02 -.181E+02 -.147E+03 -.589E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.312E+01 -.130E-03 -.111E-03 -.407E-03 0.474E+02 0.154E+02 -.106E+03 -.534E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.156E+01 -.395E-03 -.182E-03 -.573E-03 0.524E+02 -.181E+02 -.147E+03 -.589E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.312E+01 -.130E-03 -.111E-03 -.407E-03 -.322E+01 -.137E+02 -.488E+02 0.432E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.540E-04 0.455E-03 -.953E-03 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.729E+02 0.150E+03 -.415E-01 0.744E+01 0.216E+01 -.128E-03 -.260E-03 -.400E-03 -.322E+01 -.137E+02 -.488E+02 0.432E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.540E-04 0.455E-03 -.953E-03 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.729E+02 0.150E+03 -.415E-01 0.744E+01 0.216E+01 -.128E-03 -.260E-03 -.400E-03 0.601E+02 -.543E+02 -.210E+03 -.662E+02 0.597E+02 0.212E+03 0.610E+01 -.541E+01 -.219E+01 -.720E-05 -.717E-04 -.493E-04 0.386E+02 0.113E+02 -.403E+01 -.452E+02 -.129E+02 -.608E-02 0.664E+01 0.165E+01 0.400E+01 0.262E-03 0.124E-03 -.390E-03 0.601E+02 -.543E+02 -.210E+03 -.662E+02 0.597E+02 0.212E+03 0.610E+01 -.541E+01 -.219E+01 -.720E-05 -.717E-04 -.493E-04 0.386E+02 0.113E+02 -.403E+01 -.452E+02 -.129E+02 -.608E-02 0.664E+01 0.165E+01 0.400E+01 0.262E-03 0.124E-03 -.390E-03 -.112E+02 0.533E+02 -.246E+03 0.124E+02 -.590E+02 0.252E+03 -.114E+01 0.576E+01 -.609E+01 0.126E-03 -.931E-05 -.710E-04 -.332E+02 0.223E+02 -.637E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 0.183E-03 -.837E-04 -.382E-03 -.112E+02 0.533E+02 -.246E+03 0.124E+02 -.590E+02 0.252E+03 -.114E+01 0.576E+01 -.609E+01 0.126E-03 -.931E-05 -.710E-04 -.332E+02 0.223E+02 -.637E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 0.183E-03 -.837E-04 -.382E-03 ----------------------------------------------------------------------------------------------- -.180E+01 0.370E+02 0.150E+03 -.178E-12 0.956E-12 -.155E-11 0.176E+01 -.370E+02 -.150E+03 0.244E-01 0.776E-02 -.917E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22484 -0.12187 15.13553 -0.006243 0.003812 -0.002715 3.38040 4.82842 15.13553 -0.006243 0.003812 -0.002715 6.95177 9.13620 21.22730 -0.008891 0.002110 -0.000558 3.34654 4.18590 21.22730 -0.008891 0.002110 -0.000558 3.25266 8.19401 19.00985 0.010376 -0.004755 -0.001829 3.81343 1.51149 12.62367 0.023505 -0.016635 -0.026505 6.85789 3.24372 19.00985 0.010376 -0.004755 -0.001829 0.20820 6.46178 12.62367 0.023505 -0.016635 -0.026505 0.89237 2.45605 18.78883 0.002457 -0.018521 -0.007776 6.31779 7.39521 12.30377 0.021736 0.000718 0.012555 4.49760 7.40634 18.78883 0.002457 -0.018521 -0.007776 2.71255 2.44492 12.30377 0.021736 0.000718 0.012555 3.33763 8.74431 20.47995 -0.024045 0.007973 0.009179 3.89795 0.35231 11.77020 0.007026 0.010501 -0.003339 6.94287 3.79401 20.47995 -0.024045 0.007973 0.009179 0.29272 5.30261 11.77020 0.007026 0.010501 -0.003339 3.12037 9.33862 18.13796 -0.018099 0.004217 -0.003278 3.57055 0.99158 14.09455 0.005267 0.022442 0.023880 6.72560 4.38833 18.13796 -0.018099 0.004217 -0.003278 -0.03468 5.94187 14.09455 0.005267 0.022442 0.023880 2.08964 7.27561 18.95699 0.014267 0.021437 -0.001100 5.11535 2.27976 12.69778 -0.043216 -0.006283 0.003556 5.69487 2.32532 18.95699 0.014267 0.021437 -0.001100 1.51012 7.23006 12.69778 -0.043216 -0.006283 0.003556 1.12360 0.60407 16.57472 0.018416 -0.019164 -0.001682 5.42545 8.79416 14.20642 0.017787 -0.006047 0.011430 4.72883 5.55436 16.57472 0.018416 -0.019164 -0.001682 1.82021 3.84386 14.20642 0.017787 -0.006047 0.011430 1.84882 5.17700 16.63192 0.007940 0.010772 -0.001374 4.89605 4.59586 13.88961 -0.003178 -0.003666 0.002874 5.45405 0.22670 16.63192 0.007940 0.010772 -0.001374 1.29082 9.54616 13.88961 -0.003178 -0.003666 0.002874 0.52328 7.71039 15.87964 0.014175 -0.003909 -0.011318 6.71174 1.88874 14.63235 -0.008421 -0.007742 0.016042 4.12851 2.76009 15.87964 0.014175 -0.003909 -0.011318 3.10651 6.83903 14.63235 -0.008421 -0.007742 0.016042 1.27336 0.58370 20.65215 0.008148 0.000817 0.003601 1.25969 7.88792 21.99924 0.008493 0.004833 -0.002115 4.87859 5.53400 20.65215 0.008148 0.000817 0.003601 4.86492 2.93762 21.99924 0.008493 0.004833 -0.002115 1.77525 5.50642 20.77785 -0.014796 -0.005522 -0.008971 1.84563 2.91234 21.97831 -0.019755 0.011065 -0.003561 5.38049 0.55612 20.77785 -0.014796 -0.005522 -0.008971 5.45086 7.86264 21.97831 -0.019755 0.011065 -0.003561 3.44218 5.11300 23.15871 -0.004306 0.004100 -0.002896 3.31337 3.37809 19.39941 -0.018249 0.002965 0.006415 7.04742 0.16270 23.15871 -0.004306 0.004100 -0.002896 6.91861 8.32839 19.39941 -0.018249 0.002965 0.006415 0.93797 1.34009 17.18380 -0.004804 0.015878 0.009951 5.75352 8.26153 13.36977 0.002626 -0.004291 0.000185 4.54320 6.29038 17.18380 -0.004804 0.015878 0.009951 2.14828 3.31123 13.36977 0.002626 -0.004291 0.000185 1.85277 0.09231 16.97559 -0.010912 0.009366 -0.003951 4.73769 9.44733 13.91373 -0.004362 0.006195 -0.006669 5.45800 5.04260 16.97559 -0.010912 0.009366 -0.003951 1.13245 4.49703 13.91373 -0.004362 0.006195 -0.006669 1.12858 4.60603 16.30517 -0.002780 -0.012217 -0.002895 5.74730 5.12417 13.92112 0.001718 -0.001807 -0.007546 4.73381 9.55633 16.30517 -0.002780 -0.012217 -0.002895 2.14206 0.17387 13.92112 0.001718 -0.001807 -0.007546 1.46994 6.08636 16.54098 0.009378 -0.015389 0.003578 4.99062 3.83627 13.24247 0.007406 0.002522 -0.001178 5.07517 1.13606 16.54098 0.009378 -0.015389 0.003578 1.38538 8.78657 13.24247 0.007406 0.002522 -0.001178 1.41279 7.88756 15.49192 -0.004820 -0.002395 0.004895 6.10534 1.99656 13.79413 0.001803 -0.005389 -0.003390 5.01802 2.93726 15.49192 -0.004820 -0.002395 0.004895 2.50011 6.94685 13.79413 0.001803 -0.005389 -0.003390 0.16721 7.02803 15.17476 0.002994 0.004349 0.002924 0.33028 2.37336 14.42239 0.014325 0.003292 0.001583 3.77244 2.07773 15.17476 0.002994 0.004349 0.002924 3.93551 7.32365 14.42239 0.014325 0.003292 0.001583 1.11583 1.17679 19.85458 -0.000740 0.002349 -0.005066 1.22813 6.95009 21.66949 -0.005973 -0.007195 -0.004400 4.72106 6.12708 19.85458 -0.000740 0.002349 -0.005066 4.83337 1.99980 21.66949 -0.005973 -0.007195 -0.004400 2.09760 0.05933 20.45526 -0.008464 0.000494 -0.000501 2.10084 8.20466 21.56347 -0.007962 -0.003867 0.007096 5.70284 5.00962 20.45526 -0.008464 0.000494 -0.000501 5.70608 3.25437 21.56347 -0.007962 -0.003867 0.007096 0.96519 4.96309 20.55538 0.008355 0.007065 -0.002615 0.99724 3.21854 21.55969 0.017049 -0.011150 0.005771 4.57043 0.01280 20.55538 0.008355 0.007065 -0.002615 4.60247 8.16883 21.55969 0.017049 -0.011150 0.005771 1.94304 6.10333 19.96532 -0.003790 -0.001463 0.003169 1.84678 1.96446 21.68767 0.002904 -0.009062 0.008056 5.54827 1.15304 19.96532 -0.003790 -0.001463 0.003169 5.45201 6.91476 21.68767 0.002904 -0.009062 0.008056 2.73255 5.71914 23.43220 0.001509 0.006879 -0.009868 2.49155 3.16420 18.89774 -0.000248 0.005617 -0.002511 6.33778 0.76885 23.43220 0.001509 0.006879 -0.009868 6.09679 8.11450 18.89774 -0.000248 0.005617 -0.002511 -0.05629 -0.48909 23.87257 -0.011804 -0.000122 0.005329 0.49601 7.98396 18.91459 0.006202 -0.005176 -0.012463 3.54894 4.46120 23.87257 -0.011804 -0.000122 0.005329 4.10124 3.03367 18.91459 0.006202 -0.005176 -0.012463 ----------------------------------------------------------------------------------- total drift: -0.020044 -0.005269 -0.011160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7789272835 eV energy without entropy= -504.7789272817 energy(sigma->0) = -504.77892728 d Force = 0.2033247E-03[-0.466E-04, 0.453E-03] d Energy = 0.2387459E-03-0.354E-04 d Force =-0.1436529E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1436530E+01 0.714E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1224702E-03 (-0.6488824E-02) number of electron 320.0000008 magnetization augmentation part 24.2922069 magnetization free energy = -0.499466025740E+03 energy without entropy= -0.499466025739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1306636E-03 (-0.1464574E-03) number of electron 320.0000008 magnetization augmentation part 24.2927389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.499466156404E+03 energy without entropy= -0.499466156403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9128224E-05 (-0.3326281E-05) number of electron 320.0000008 magnetization augmentation part 24.2927389 magnetization free energy = -0.499466147276E+03 energy without entropy= -0.499466147274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.6018 4 -44.6018 5-100.0766 6 -96.0239 7-100.0766 8 -96.0239 9 -79.8449 10 -75.6880 11 -79.8449 12 -75.6880 13 -80.1758 14 -75.2894 15 -80.1758 16 -75.2894 17 -79.4068 18 -76.1728 19 -79.4068 20 -76.1728 21 -79.7622 22 -75.9291 23 -79.7622 24 -75.9291 25 -78.5570 26 -77.0832 27 -78.5570 28 -77.0832 29 -78.4024 30 -76.6505 31 -78.4024 32 -76.6505 33 -77.5492 34 -77.2841 35 -77.5492 36 -77.2841 37 -80.7516 38 -80.7397 39 -80.7516 40 -80.7397 41 -80.6998 42 -80.5461 43 -80.6998 44 -80.5461 45 -81.6547 46 -79.8912 47 -81.6547 48 -79.8912 49 -42.4924 50 -39.3816 51 -42.4924 52 -39.3816 53 -42.3350 54 -40.5049 55 -42.3350 56 -40.5049 57 -42.2902 58 -39.8308 59 -42.2902 60 -39.8308 61 -41.8407 62 -39.7599 63 -41.8407 64 -39.7599 65 -41.3752 66 -39.7144 67 -41.3752 68 -39.7144 69 -40.0125 70 -41.0085 71 -40.0125 72 -41.0085 73 -43.7560 74 -44.1804 75 -43.7560 76 -44.1804 77 -44.1116 78 -44.1272 79 -44.1116 80 -44.1272 81 -44.0242 82 -44.0794 83 -44.0242 84 -44.0794 85 -43.4427 86 -44.0203 87 -43.4427 88 -44.0203 89 -45.5158 90 -43.2810 91 -45.5158 92 -43.2810 93 -45.4758 94 -43.2405 95 -45.4758 96 -43.2405 E-fermi : -1.7123 XC(G=0): -4.2314 alpha+bet : -3.1374 Fermi energy: -1.7123246230 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5241 2.00000 2 -28.5062 2.00000 3 -26.3577 2.00000 4 -26.3486 2.00000 5 -25.7182 2.00000 6 -25.6233 2.00000 7 -25.5193 2.00000 8 -25.4378 2.00000 9 -25.4097 2.00000 10 -25.1818 2.00000 11 -25.0557 2.00000 12 -25.0097 2.00000 13 -24.6161 2.00000 14 -24.6086 2.00000 15 -24.4250 2.00000 16 -24.4026 2.00000 17 -24.3853 2.00000 18 -24.3651 2.00000 19 -24.3206 2.00000 20 -24.3092 2.00000 21 -24.1416 2.00000 22 -24.0371 2.00000 23 -23.3171 2.00000 24 -23.2936 2.00000 25 -23.1338 2.00000 26 -23.1325 2.00000 27 -22.1666 2.00000 28 -22.1664 2.00000 29 -21.8273 2.00000 30 -21.8191 2.00000 31 -21.6181 2.00000 32 -21.5345 2.00000 33 -21.3061 2.00000 34 -21.1950 2.00000 35 -20.3660 2.00000 36 -20.3037 2.00000 37 -20.2764 2.00000 38 -20.2469 2.00000 39 -20.0965 2.00000 40 -20.0206 2.00000 41 -14.8395 2.00000 42 -14.4436 2.00000 43 -14.2202 2.00000 44 -14.1973 2.00000 45 -13.8570 2.00000 46 -13.7303 2.00000 47 -13.4633 2.00000 48 -13.1290 2.00000 49 -12.9560 2.00000 50 -12.8430 2.00000 51 -12.8314 2.00000 52 -12.8018 2.00000 53 -12.5913 2.00000 54 -12.5607 2.00000 55 -12.0659 2.00000 56 -11.8524 2.00000 57 -11.7665 2.00000 58 -11.6289 2.00000 59 -11.5740 2.00000 60 -11.3341 2.00000 61 -11.3046 2.00000 62 -11.2198 2.00000 63 -11.0216 2.00000 64 -10.8330 2.00000 65 -10.8160 2.00000 66 -10.7278 2.00000 67 -10.6870 2.00000 68 -10.6862 2.00000 69 -10.5875 2.00000 70 -10.4630 2.00000 71 -10.4049 2.00000 72 -10.2237 2.00000 73 -10.1673 2.00000 74 -10.0525 2.00000 75 -10.0354 2.00000 76 -10.0157 2.00000 77 -9.9721 2.00000 78 -9.7799 2.00000 79 -9.7492 2.00000 80 -9.7437 2.00000 81 -9.7355 2.00000 82 -9.6140 2.00000 83 -9.5994 2.00000 84 -9.4873 2.00000 85 -9.1742 2.00000 86 -8.8781 2.00000 87 -8.7184 2.00000 88 -8.6910 2.00000 89 -8.5023 2.00000 90 -8.4886 2.00000 91 -8.4827 2.00000 92 -8.3543 2.00000 93 -8.3494 2.00000 94 -8.3184 2.00000 95 -8.2053 2.00000 96 -8.1510 2.00000 97 -8.0876 2.00000 98 -8.0767 2.00000 99 -7.9663 2.00000 100 -7.9661 2.00000 101 -7.9023 2.00000 102 -7.8958 2.00000 103 -7.8881 2.00000 104 -7.8346 2.00000 105 -7.8130 2.00000 106 -7.8024 2.00000 107 -7.7448 2.00000 108 -7.7373 2.00000 109 -7.7194 2.00000 110 -7.5146 2.00000 111 -7.5052 2.00000 112 -7.4678 2.00000 113 -7.4422 2.00000 114 -7.3124 2.00000 115 -7.1329 2.00000 116 -6.9370 2.00000 117 -6.8019 2.00000 118 -6.7749 2.00000 119 -6.7549 2.00000 120 -6.7088 2.00000 121 -6.7055 2.00000 122 -6.6727 2.00000 123 -6.4824 2.00000 124 -6.4804 2.00000 125 -6.3359 2.00000 126 -6.3209 2.00000 127 -6.2294 2.00000 128 -6.2248 2.00000 129 -6.1771 2.00000 130 -6.0447 2.00000 131 -6.0356 2.00000 132 -5.9753 2.00000 133 -5.3847 2.00000 134 -5.3106 2.00000 135 -5.3067 2.00000 136 -5.1968 2.00000 137 -5.0293 2.00000 138 -4.9665 2.00000 139 -4.8383 2.00000 140 -4.7571 2.00000 141 -4.4983 2.00000 142 -4.4782 2.00000 143 -4.4204 2.00000 144 -4.2787 2.00000 145 -4.2621 2.00000 146 -4.1452 2.00000 147 -3.9213 2.00000 148 -3.8974 2.00000 149 -3.8024 2.00000 150 -3.7923 2.00000 151 -3.6929 2.00000 152 -3.6706 2.00000 153 -3.5644 2.00000 154 -3.4261 2.00000 155 -2.4600 2.00000 156 -2.3978 2.00000 157 -2.2420 2.00000 158 -2.1399 2.00000 159 -1.9397 2.00000 160 -1.9139 2.00000 161 -1.5137 0.00000 162 -0.3049 0.00000 163 -0.0060 0.00000 164 0.3564 0.00000 165 1.0415 0.00000 166 1.2513 0.00000 167 1.4992 0.00000 168 1.8464 0.00000 169 1.9626 0.00000 170 1.9746 0.00000 171 1.9942 0.00000 172 2.2257 0.00000 173 2.4545 0.00000 174 2.5143 0.00000 175 2.6901 0.00000 176 2.7771 0.00000 177 2.8634 0.00000 178 2.9522 0.00000 179 2.9920 0.00000 180 3.0071 0.00000 181 3.0137 0.00000 182 3.1668 0.00000 183 3.1874 0.00000 184 3.2804 0.00000 185 3.3637 0.00000 186 3.4891 0.00000 187 3.5641 0.00000 188 3.7515 0.00000 189 3.7574 0.00000 190 3.7831 0.00000 191 3.8089 0.00000 192 3.9507 0.00000 193 4.1190 0.00000 194 4.1331 0.00000 195 4.1582 0.00000 196 4.2120 0.00000 197 4.2894 0.00000 198 4.4734 0.00000 199 4.5103 0.00000 200 4.6314 0.00000 201 4.7204 0.00000 202 4.9439 0.00000 203 4.9743 0.00000 204 5.0333 0.00000 205 5.1809 0.00000 206 5.2371 0.00000 207 5.2908 0.00000 208 5.2935 0.00000 209 5.3383 0.00000 210 5.3520 0.00000 211 5.4787 0.00000 212 5.4994 0.00000 213 5.5662 0.00000 214 5.5878 0.00000 215 5.6515 0.00000 216 5.6645 0.00000 217 5.7309 0.00000 218 5.7953 0.00000 219 5.8255 0.00000 220 5.8763 0.00000 221 5.8961 0.00000 222 5.9603 0.00000 223 5.9806 0.00000 224 6.0572 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5175 2.00000 2 -28.5085 2.00000 3 -26.3551 2.00000 4 -26.3505 2.00000 5 -25.6997 2.00000 6 -25.6542 2.00000 7 -25.4955 2.00000 8 -25.4566 2.00000 9 -25.3641 2.00000 10 -25.2506 2.00000 11 -25.0489 2.00000 12 -25.0269 2.00000 13 -24.6719 2.00000 14 -24.6594 2.00000 15 -24.4299 2.00000 16 -24.4184 2.00000 17 -24.4157 2.00000 18 -24.4073 2.00000 19 -24.2104 2.00000 20 -24.1783 2.00000 21 -24.1190 2.00000 22 -24.0411 2.00000 23 -23.3123 2.00000 24 -23.3004 2.00000 25 -23.1337 2.00000 26 -23.1330 2.00000 27 -22.1636 2.00000 28 -22.1631 2.00000 29 -21.8552 2.00000 30 -21.8542 2.00000 31 -21.5735 2.00000 32 -21.5312 2.00000 33 -21.2699 2.00000 34 -21.2175 2.00000 35 -20.3472 2.00000 36 -20.3107 2.00000 37 -20.2812 2.00000 38 -20.2717 2.00000 39 -20.0714 2.00000 40 -20.0336 2.00000 41 -14.8136 2.00000 42 -14.6374 2.00000 43 -14.2148 2.00000 44 -14.2029 2.00000 45 -13.8622 2.00000 46 -13.7830 2.00000 47 -13.3195 2.00000 48 -13.2645 2.00000 49 -13.0824 2.00000 50 -13.0194 2.00000 51 -12.7739 2.00000 52 -12.7437 2.00000 53 -12.5638 2.00000 54 -12.4989 2.00000 55 -11.9785 2.00000 56 -11.9248 2.00000 57 -11.5941 2.00000 58 -11.5197 2.00000 59 -11.4819 2.00000 60 -11.2821 2.00000 61 -11.2539 2.00000 62 -11.2242 2.00000 63 -10.9732 2.00000 64 -10.8550 2.00000 65 -10.8179 2.00000 66 -10.7672 2.00000 67 -10.7220 2.00000 68 -10.6421 2.00000 69 -10.5728 2.00000 70 -10.4802 2.00000 71 -10.2863 2.00000 72 -10.2125 2.00000 73 -10.1091 2.00000 74 -10.0687 2.00000 75 -10.0330 2.00000 76 -9.9909 2.00000 77 -9.9668 2.00000 78 -9.9616 2.00000 79 -9.7731 2.00000 80 -9.7559 2.00000 81 -9.6841 2.00000 82 -9.5789 2.00000 83 -9.5595 2.00000 84 -9.4606 2.00000 85 -9.1237 2.00000 86 -8.8824 2.00000 87 -8.8069 2.00000 88 -8.7106 2.00000 89 -8.5715 2.00000 90 -8.5480 2.00000 91 -8.3925 2.00000 92 -8.3628 2.00000 93 -8.3142 2.00000 94 -8.2812 2.00000 95 -8.2021 2.00000 96 -8.1203 2.00000 97 -8.0929 2.00000 98 -8.0799 2.00000 99 -8.0512 2.00000 100 -8.0303 2.00000 101 -8.0068 2.00000 102 -7.9685 2.00000 103 -7.9267 2.00000 104 -7.8233 2.00000 105 -7.8071 2.00000 106 -7.7556 2.00000 107 -7.7332 2.00000 108 -7.6993 2.00000 109 -7.6498 2.00000 110 -7.5280 2.00000 111 -7.4881 2.00000 112 -7.4820 2.00000 113 -7.4440 2.00000 114 -7.4342 2.00000 115 -7.0718 2.00000 116 -7.0292 2.00000 117 -6.8265 2.00000 118 -6.8127 2.00000 119 -6.7271 2.00000 120 -6.7088 2.00000 121 -6.6748 2.00000 122 -6.6273 2.00000 123 -6.4138 2.00000 124 -6.4005 2.00000 125 -6.3417 2.00000 126 -6.3298 2.00000 127 -6.2831 2.00000 128 -6.1996 2.00000 129 -6.1755 2.00000 130 -6.1596 2.00000 131 -6.0901 2.00000 132 -6.0660 2.00000 133 -5.3847 2.00000 134 -5.3516 2.00000 135 -5.2951 2.00000 136 -5.2094 2.00000 137 -5.0051 2.00000 138 -4.9685 2.00000 139 -4.8229 2.00000 140 -4.7898 2.00000 141 -4.4947 2.00000 142 -4.4911 2.00000 143 -4.3620 2.00000 144 -4.3059 2.00000 145 -4.2668 2.00000 146 -4.2215 2.00000 147 -3.9361 2.00000 148 -3.9283 2.00000 149 -3.7767 2.00000 150 -3.7644 2.00000 151 -3.6934 2.00000 152 -3.6918 2.00000 153 -3.5192 2.00000 154 -3.4505 2.00000 155 -2.4306 2.00000 156 -2.4012 2.00000 157 -2.2128 2.00000 158 -2.1624 2.00000 159 -1.9404 2.00000 160 -1.9283 2.00000 161 -1.1670 0.00000 162 -0.4559 0.00000 163 0.3400 0.00000 164 0.4292 0.00000 165 0.7598 0.00000 166 1.1593 0.00000 167 1.5179 0.00000 168 1.6172 0.00000 169 1.7932 0.00000 170 1.8619 0.00000 171 2.1882 0.00000 172 2.3487 0.00000 173 2.4629 0.00000 174 2.4841 0.00000 175 2.5931 0.00000 176 2.7333 0.00000 177 2.7701 0.00000 178 2.9249 0.00000 179 3.0730 0.00000 180 3.0890 0.00000 181 3.1387 0.00000 182 3.1620 0.00000 183 3.3015 0.00000 184 3.3785 0.00000 185 3.3807 0.00000 186 3.4838 0.00000 187 3.5318 0.00000 188 3.7069 0.00000 189 3.7704 0.00000 190 3.8364 0.00000 191 3.8934 0.00000 192 4.0471 0.00000 193 4.1895 0.00000 194 4.2226 0.00000 195 4.2900 0.00000 196 4.3712 0.00000 197 4.4637 0.00000 198 4.5256 0.00000 199 4.6172 0.00000 200 4.6489 0.00000 201 4.8078 0.00000 202 4.8172 0.00000 203 4.8887 0.00000 204 4.9899 0.00000 205 5.0128 0.00000 206 5.1255 0.00000 207 5.1498 0.00000 208 5.2178 0.00000 209 5.3021 0.00000 210 5.4139 0.00000 211 5.4249 0.00000 212 5.5163 0.00000 213 5.5326 0.00000 214 5.5563 0.00000 215 5.6465 0.00000 216 5.6626 0.00000 217 5.7551 0.00000 218 5.7918 0.00000 219 5.8095 0.00000 220 5.8509 0.00000 221 5.9111 0.00000 222 5.9367 0.00000 223 6.0145 0.00000 224 6.0399 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5152 2.00000 2 -28.5152 2.00000 3 -26.3531 2.00000 4 -26.3531 2.00000 5 -25.6651 2.00000 6 -25.6651 2.00000 7 -25.5357 2.00000 8 -25.5357 2.00000 9 -25.2135 2.00000 10 -25.2135 2.00000 11 -25.0690 2.00000 12 -25.0690 2.00000 13 -24.6108 2.00000 14 -24.6108 2.00000 15 -24.4139 2.00000 16 -24.4139 2.00000 17 -24.3747 2.00000 18 -24.3747 2.00000 19 -24.3157 2.00000 20 -24.3157 2.00000 21 -24.0847 2.00000 22 -24.0847 2.00000 23 -23.3058 2.00000 24 -23.3058 2.00000 25 -23.1333 2.00000 26 -23.1333 2.00000 27 -22.1665 2.00000 28 -22.1665 2.00000 29 -21.8246 2.00000 30 -21.8246 2.00000 31 -21.5740 2.00000 32 -21.5740 2.00000 33 -21.2550 2.00000 34 -21.2550 2.00000 35 -20.3307 2.00000 36 -20.3307 2.00000 37 -20.2609 2.00000 38 -20.2609 2.00000 39 -20.0597 2.00000 40 -20.0597 2.00000 41 -14.6938 2.00000 42 -14.6938 2.00000 43 -14.2091 2.00000 44 -14.2091 2.00000 45 -13.6196 2.00000 46 -13.6196 2.00000 47 -13.4323 2.00000 48 -13.4323 2.00000 49 -12.9016 2.00000 50 -12.9016 2.00000 51 -12.8181 2.00000 52 -12.8181 2.00000 53 -12.6159 2.00000 54 -12.6159 2.00000 55 -11.9099 2.00000 56 -11.9099 2.00000 57 -11.6388 2.00000 58 -11.6388 2.00000 59 -11.4811 2.00000 60 -11.4811 2.00000 61 -11.2857 2.00000 62 -11.2857 2.00000 63 -10.9058 2.00000 64 -10.9058 2.00000 65 -10.7707 2.00000 66 -10.7707 2.00000 67 -10.7438 2.00000 68 -10.7438 2.00000 69 -10.5715 2.00000 70 -10.5715 2.00000 71 -10.2836 2.00000 72 -10.2836 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -10.0204 2.00000 76 -10.0204 2.00000 77 -9.8331 2.00000 78 -9.8331 2.00000 79 -9.7234 2.00000 80 -9.7234 2.00000 81 -9.7017 2.00000 82 -9.7017 2.00000 83 -9.5764 2.00000 84 -9.5764 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.7008 2.00000 88 -8.7008 2.00000 89 -8.5119 2.00000 90 -8.5119 2.00000 91 -8.4455 2.00000 92 -8.4455 2.00000 93 -8.3260 2.00000 94 -8.3260 2.00000 95 -8.1461 2.00000 96 -8.1461 2.00000 97 -8.0818 2.00000 98 -8.0818 2.00000 99 -8.0132 2.00000 100 -8.0132 2.00000 101 -7.9432 2.00000 102 -7.9432 2.00000 103 -7.8431 2.00000 104 -7.8431 2.00000 105 -7.7519 2.00000 106 -7.7519 2.00000 107 -7.7275 2.00000 108 -7.7275 2.00000 109 -7.5600 2.00000 110 -7.5600 2.00000 111 -7.4729 2.00000 112 -7.4729 2.00000 113 -7.4401 2.00000 114 -7.4401 2.00000 115 -7.0834 2.00000 116 -7.0834 2.00000 117 -6.8723 2.00000 118 -6.8723 2.00000 119 -6.7032 2.00000 120 -6.7032 2.00000 121 -6.6693 2.00000 122 -6.6693 2.00000 123 -6.4367 2.00000 124 -6.4367 2.00000 125 -6.3048 2.00000 126 -6.3048 2.00000 127 -6.2045 2.00000 128 -6.2045 2.00000 129 -6.1488 2.00000 130 -6.1488 2.00000 131 -6.0123 2.00000 132 -6.0123 2.00000 133 -5.3250 2.00000 134 -5.3250 2.00000 135 -5.2427 2.00000 136 -5.2427 2.00000 137 -5.0126 2.00000 138 -5.0126 2.00000 139 -4.7914 2.00000 140 -4.7914 2.00000 141 -4.4773 2.00000 142 -4.4773 2.00000 143 -4.3240 2.00000 144 -4.3240 2.00000 145 -4.2530 2.00000 146 -4.2530 2.00000 147 -3.9257 2.00000 148 -3.9257 2.00000 149 -3.7651 2.00000 150 -3.7651 2.00000 151 -3.7116 2.00000 152 -3.7116 2.00000 153 -3.4880 2.00000 154 -3.4880 2.00000 155 -2.4205 2.00000 156 -2.4205 2.00000 157 -2.1906 2.00000 158 -2.1906 2.00000 159 -1.9326 2.00000 160 -1.9326 2.00000 161 -1.0932 0.00000 162 -1.0932 0.00000 163 0.4075 0.00000 164 0.4075 0.00000 165 1.2301 0.00000 166 1.2301 0.00000 167 1.5780 0.00000 168 1.5780 0.00000 169 1.8916 0.00000 170 1.8916 0.00000 171 2.1563 0.00000 172 2.1563 0.00000 173 2.4743 0.00000 174 2.4743 0.00000 175 2.6484 0.00000 176 2.6484 0.00000 177 2.9087 0.00000 178 2.9087 0.00000 179 3.0167 0.00000 180 3.0167 0.00000 181 3.1132 0.00000 182 3.1132 0.00000 183 3.2360 0.00000 184 3.2360 0.00000 185 3.4112 0.00000 186 3.4112 0.00000 187 3.5982 0.00000 188 3.5982 0.00000 189 3.7498 0.00000 190 3.7498 0.00000 191 3.9395 0.00000 192 3.9395 0.00000 193 4.2877 0.00000 194 4.2877 0.00000 195 4.4109 0.00000 196 4.4109 0.00000 197 4.5023 0.00000 198 4.5023 0.00000 199 4.6096 0.00000 200 4.6096 0.00000 201 4.7699 0.00000 202 4.7699 0.00000 203 4.9483 0.00000 204 4.9483 0.00000 205 5.0124 0.00000 206 5.0124 0.00000 207 5.1927 0.00000 208 5.1927 0.00000 209 5.2111 0.00000 210 5.2111 0.00000 211 5.4437 0.00000 212 5.4437 0.00000 213 5.5431 0.00000 214 5.5431 0.00000 215 5.6214 0.00000 216 5.6214 0.00000 217 5.6976 0.00000 218 5.6976 0.00000 219 5.8306 0.00000 220 5.8306 0.00000 221 5.9188 0.00000 222 5.9188 0.00000 223 5.9606 0.00000 224 5.9606 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5132 2.00000 2 -28.5128 2.00000 3 -26.3539 2.00000 4 -26.3515 2.00000 5 -25.6607 2.00000 6 -25.6441 2.00000 7 -25.5608 2.00000 8 -25.5503 2.00000 9 -25.2125 2.00000 10 -25.1903 2.00000 11 -25.0911 2.00000 12 -25.0812 2.00000 13 -24.6765 2.00000 14 -24.6737 2.00000 15 -24.4265 2.00000 16 -24.4152 2.00000 17 -24.4124 2.00000 18 -24.4123 2.00000 19 -24.1971 2.00000 20 -24.1958 2.00000 21 -24.0753 2.00000 22 -24.0722 2.00000 23 -23.3132 2.00000 24 -23.2990 2.00000 25 -23.1349 2.00000 26 -23.1326 2.00000 27 -22.1655 2.00000 28 -22.1613 2.00000 29 -21.8629 2.00000 30 -21.8518 2.00000 31 -21.5614 2.00000 32 -21.5296 2.00000 33 -21.2753 2.00000 34 -21.2204 2.00000 35 -20.3480 2.00000 36 -20.3133 2.00000 37 -20.2750 2.00000 38 -20.2743 2.00000 39 -20.0784 2.00000 40 -20.0266 2.00000 41 -14.7673 2.00000 42 -14.7194 2.00000 43 -14.2179 2.00000 44 -14.2004 2.00000 45 -13.7329 2.00000 46 -13.7201 2.00000 47 -13.4128 2.00000 48 -13.3534 2.00000 49 -13.0818 2.00000 50 -13.0411 2.00000 51 -12.8053 2.00000 52 -12.7303 2.00000 53 -12.5458 2.00000 54 -12.5338 2.00000 55 -11.8593 2.00000 56 -11.7724 2.00000 57 -11.6788 2.00000 58 -11.6498 2.00000 59 -11.4440 2.00000 60 -11.3195 2.00000 61 -11.2973 2.00000 62 -11.1355 2.00000 63 -10.9707 2.00000 64 -10.8776 2.00000 65 -10.8079 2.00000 66 -10.7931 2.00000 67 -10.7368 2.00000 68 -10.6613 2.00000 69 -10.5980 2.00000 70 -10.4466 2.00000 71 -10.2325 2.00000 72 -10.2190 2.00000 73 -10.0783 2.00000 74 -10.0782 2.00000 75 -10.0283 2.00000 76 -9.9859 2.00000 77 -9.9734 2.00000 78 -9.9341 2.00000 79 -9.7352 2.00000 80 -9.6820 2.00000 81 -9.6776 2.00000 82 -9.6751 2.00000 83 -9.5528 2.00000 84 -9.5352 2.00000 85 -9.0743 2.00000 86 -9.0202 2.00000 87 -8.7520 2.00000 88 -8.7380 2.00000 89 -8.6176 2.00000 90 -8.5580 2.00000 91 -8.3942 2.00000 92 -8.3712 2.00000 93 -8.2891 2.00000 94 -8.2781 2.00000 95 -8.1649 2.00000 96 -8.1608 2.00000 97 -8.1040 2.00000 98 -8.0905 2.00000 99 -8.0396 2.00000 100 -8.0395 2.00000 101 -7.9794 2.00000 102 -7.9670 2.00000 103 -7.8806 2.00000 104 -7.8449 2.00000 105 -7.7719 2.00000 106 -7.7470 2.00000 107 -7.6623 2.00000 108 -7.6541 2.00000 109 -7.5772 2.00000 110 -7.5504 2.00000 111 -7.5472 2.00000 112 -7.4588 2.00000 113 -7.4406 2.00000 114 -7.3950 2.00000 115 -7.1711 2.00000 116 -7.0321 2.00000 117 -6.9749 2.00000 118 -6.7573 2.00000 119 -6.7288 2.00000 120 -6.7147 2.00000 121 -6.6607 2.00000 122 -6.6435 2.00000 123 -6.4593 2.00000 124 -6.3799 2.00000 125 -6.3491 2.00000 126 -6.2766 2.00000 127 -6.2582 2.00000 128 -6.2187 2.00000 129 -6.1775 2.00000 130 -6.1637 2.00000 131 -6.0796 2.00000 132 -6.0678 2.00000 133 -5.4099 2.00000 134 -5.3292 2.00000 135 -5.2858 2.00000 136 -5.1855 2.00000 137 -5.0131 2.00000 138 -4.9423 2.00000 139 -4.8318 2.00000 140 -4.8268 2.00000 141 -4.5277 2.00000 142 -4.4177 2.00000 143 -4.3827 2.00000 144 -4.3251 2.00000 145 -4.2463 2.00000 146 -4.2266 2.00000 147 -3.9370 2.00000 148 -3.9215 2.00000 149 -3.8196 2.00000 150 -3.7351 2.00000 151 -3.7042 2.00000 152 -3.7035 2.00000 153 -3.4994 2.00000 154 -3.4488 2.00000 155 -2.4403 2.00000 156 -2.4009 2.00000 157 -2.2206 2.00000 158 -2.1490 2.00000 159 -1.9406 2.00000 160 -1.9239 2.00000 161 -0.9026 0.00000 162 -0.7513 0.00000 163 0.2105 0.00000 164 0.3182 0.00000 165 0.9200 0.00000 166 1.0825 0.00000 167 1.5478 0.00000 168 1.6910 0.00000 169 2.0540 0.00000 170 2.0969 0.00000 171 2.1238 0.00000 172 2.2967 0.00000 173 2.4865 0.00000 174 2.5502 0.00000 175 2.6447 0.00000 176 2.6757 0.00000 177 2.8414 0.00000 178 2.9164 0.00000 179 2.9999 0.00000 180 3.1199 0.00000 181 3.1440 0.00000 182 3.1704 0.00000 183 3.2418 0.00000 184 3.2665 0.00000 185 3.3427 0.00000 186 3.4298 0.00000 187 3.5951 0.00000 188 3.6251 0.00000 189 3.7069 0.00000 190 3.7227 0.00000 191 3.8882 0.00000 192 3.9174 0.00000 193 4.1715 0.00000 194 4.1742 0.00000 195 4.3359 0.00000 196 4.4006 0.00000 197 4.4867 0.00000 198 4.4971 0.00000 199 4.6676 0.00000 200 4.6970 0.00000 201 4.8069 0.00000 202 4.8550 0.00000 203 4.8653 0.00000 204 4.9872 0.00000 205 5.0126 0.00000 206 5.0181 0.00000 207 5.0644 0.00000 208 5.2074 0.00000 209 5.2609 0.00000 210 5.3684 0.00000 211 5.4140 0.00000 212 5.5024 0.00000 213 5.6021 0.00000 214 5.6129 0.00000 215 5.6643 0.00000 216 5.6669 0.00000 217 5.7035 0.00000 218 5.7318 0.00000 219 5.7812 0.00000 220 5.8393 0.00000 221 5.8864 0.00000 222 5.8890 0.00000 223 5.9415 0.00000 224 6.0176 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.005 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.005 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289132 Edisp (eV): -5.31310 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78725.09649 79119.56505-85637.96643 -393.20763 384.57180 323.39971 Hartree 83503.14901 83839.56446-77878.06407 -200.34554 187.35186 187.82781 E(xc) -1470.71392 -1470.10498 -1473.79366 -0.92931 1.03415 0.87740 Local ************************159150.77644 557.07653 -532.61778 -484.33298 n-local -842.93834 -835.59758 -856.96093 -2.99454 0.75739 1.06819 augment 207.13894 208.83373 219.98319 2.32723 -2.55149 -1.64810 Kinetic 6068.38062 6079.54407 6266.07974 38.41353 -38.22815 -28.28293 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71080 -6.44755 -5.83360 0.07807 -0.12685 -0.00871 ------------------------------------------------------------------------------------- Total 3.01887 1.01646 -3.04066 0.41834 0.19094 -1.09961 in kB 2.60589 0.87741 -2.62470 0.36111 0.16482 -0.94919 external pressure = 0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.339E+01 0.158E+01 0.145E+03 -.280E+01 -.106E+01 -.146E+03 -.599E+00 -.544E+00 0.151E+01 -.122E-03 0.330E-03 -.262E-02 0.339E+01 0.158E+01 0.145E+03 -.280E+01 -.106E+01 -.146E+03 -.599E+00 -.544E+00 0.151E+01 -.122E-03 0.330E-03 -.262E-02 -.921E-01 0.538E+00 -.279E+03 -.149E+00 -.117E+01 0.278E+03 0.235E+00 0.638E+00 0.109E+01 0.140E-03 0.587E-03 -.600E-03 -.921E-01 0.538E+00 -.279E+03 -.149E+00 -.117E+01 0.278E+03 0.235E+00 0.638E+00 0.109E+01 0.140E-03 0.587E-03 -.600E-03 -.891E+01 -.651E+01 -.289E+03 0.762E+01 0.806E+01 0.283E+03 0.129E+01 -.154E+01 0.593E+01 0.253E-02 -.106E-02 -.117E-02 0.507E+01 0.172E+01 0.992E+03 -.629E+01 -.463E+01 -.998E+03 0.123E+01 0.290E+01 0.615E+01 -.487E-02 -.265E-02 -.993E-02 -.891E+01 -.651E+01 -.289E+03 0.762E+01 0.806E+01 0.283E+03 0.129E+01 -.154E+01 0.593E+01 0.253E-02 -.106E-02 -.117E-02 0.507E+01 0.172E+01 0.992E+03 -.629E+01 -.463E+01 -.998E+03 0.123E+01 0.290E+01 0.615E+01 -.487E-02 -.265E-02 -.993E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.990E+01 0.494E-02 -.946E-03 -.225E-04 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.571E-02 -.132E-01 -.110E-01 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.218E+02 0.990E+01 0.494E-02 -.946E-03 -.225E-04 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.571E-02 -.132E-01 -.110E-01 -.148E+02 -.892E+02 -.859E+03 0.166E+02 0.100E+03 0.889E+03 -.188E+01 -.108E+02 -.304E+02 0.998E-02 -.281E-02 -.398E-02 -.145E+02 0.234E+03 0.125E+04 0.175E+02 -.276E+03 -.128E+04 -.298E+01 0.422E+02 0.329E+02 -.103E-01 0.837E-03 -.229E-02 -.148E+02 -.892E+02 -.859E+03 0.166E+02 0.100E+03 0.889E+03 -.188E+01 -.108E+02 -.304E+02 0.998E-02 -.281E-02 -.398E-02 -.145E+02 0.234E+03 0.125E+04 0.175E+02 -.276E+03 -.128E+04 -.298E+01 0.422E+02 0.329E+02 -.103E-01 0.837E-03 -.229E-02 0.692E+01 -.203E+03 0.343E+02 -.912E+01 0.243E+03 -.651E+02 0.218E+01 -.409E+02 0.308E+02 0.847E-02 -.410E-02 -.125E-02 0.605E+02 0.977E+02 0.481E+03 -.653E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.293E+02 -.715E-02 0.102E-02 -.262E-01 0.692E+01 -.203E+03 0.343E+02 -.912E+01 0.243E+03 -.651E+02 0.218E+01 -.409E+02 0.308E+02 0.847E-02 -.410E-02 -.125E-02 0.605E+02 0.977E+02 0.481E+03 -.653E+02 -.111E+03 -.451E+03 0.484E+01 0.132E+02 -.293E+02 -.715E-02 0.102E-02 -.262E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.149E-02 -.491E-02 0.820E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.131E-01 -.396E-02 -.149E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.806E+01 0.149E-02 -.491E-02 0.820E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.131E-01 -.396E-02 -.149E-01 -.492E+01 -.160E+02 0.195E+03 -.104E+02 0.990E+01 -.230E+03 0.153E+02 0.613E+01 0.347E+02 -.137E-01 0.510E-03 -.560E-03 0.158E+02 0.302E+02 0.595E+03 -.670E+01 -.416E+02 -.568E+03 -.905E+01 0.113E+02 -.265E+02 -.110E-01 0.606E-02 -.103E-01 -.492E+01 -.160E+02 0.195E+03 -.104E+02 0.990E+01 -.230E+03 0.153E+02 0.613E+01 0.347E+02 -.137E-01 0.510E-03 -.560E-03 0.158E+02 0.302E+02 0.595E+03 -.670E+01 -.416E+02 -.568E+03 -.905E+01 0.113E+02 -.265E+02 -.110E-01 0.606E-02 -.103E-01 -.376E+02 0.403E+02 0.940E+02 0.735E+02 -.499E+02 -.746E+02 -.358E+02 0.957E+01 -.194E+02 -.444E-03 0.163E-01 -.568E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.615E+02 -.719E+03 0.227E+02 -.707E+01 -.118E+02 -.722E-02 -.435E-03 -.124E-01 -.376E+02 0.403E+02 0.940E+02 0.735E+02 -.499E+02 -.746E+02 -.358E+02 0.957E+01 -.194E+02 -.444E-03 0.163E-01 -.568E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.615E+02 -.719E+03 0.227E+02 -.707E+01 -.118E+02 -.722E-02 -.435E-03 -.124E-01 0.555E+02 -.294E+02 0.170E+03 -.761E+02 0.384E+02 -.139E+03 0.206E+02 -.903E+01 -.312E+02 -.171E-01 -.224E-02 -.141E-01 -.579E+02 -.899E+01 0.520E+03 0.444E+02 -.414E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 0.285E-02 -.218E-02 -.140E-01 0.555E+02 -.294E+02 0.170E+03 -.761E+02 0.384E+02 -.139E+03 0.206E+02 -.903E+01 -.312E+02 -.171E-01 -.224E-02 -.141E-01 -.579E+02 -.899E+01 0.520E+03 0.444E+02 -.414E+01 -.494E+03 0.135E+02 0.131E+02 -.266E+02 0.285E-02 -.218E-02 -.140E-01 0.317E+01 -.716E+01 -.755E+03 -.209E+02 0.863E+01 0.783E+03 0.177E+02 -.144E+01 -.281E+02 -.805E-02 -.103E-01 -.683E-02 0.317E+02 0.757E+01 -.108E+04 -.524E+02 0.896E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 0.106E-01 0.238E-02 0.184E-02 0.317E+01 -.716E+01 -.755E+03 -.209E+02 0.863E+01 0.783E+03 0.177E+02 -.144E+01 -.281E+02 -.805E-02 -.103E-01 -.683E-02 0.317E+02 0.757E+01 -.108E+04 -.524E+02 0.896E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 0.106E-01 0.238E-02 0.184E-02 0.253E+01 0.648E+00 -.787E+03 0.140E+02 0.199E+01 0.814E+03 -.166E+02 -.263E+01 -.268E+02 0.180E-01 0.583E-03 0.150E-02 -.334E+02 0.102E+02 -.108E+04 0.557E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 0.779E-02 -.549E-02 -.724E-03 0.253E+01 0.648E+00 -.787E+03 0.140E+02 0.199E+01 0.814E+03 -.166E+02 -.263E+01 -.268E+02 0.180E-01 0.583E-03 0.150E-02 -.334E+02 0.102E+02 -.108E+04 0.557E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.269E+02 0.779E-02 -.549E-02 -.724E-03 -.306E+02 -.327E+02 -.110E+04 0.561E+02 0.376E+02 0.107E+04 -.255E+02 -.489E+01 0.332E+02 0.596E-02 -.955E-04 0.358E-02 0.621E+01 -.950E+01 -.394E+03 -.500E+01 0.252E+02 0.419E+03 -.124E+01 -.157E+02 -.245E+02 0.125E-01 0.789E-03 0.270E-02 -.306E+02 -.327E+02 -.110E+04 0.561E+02 0.376E+02 0.107E+04 -.255E+02 -.489E+01 0.332E+02 0.596E-02 -.955E-04 0.358E-02 0.621E+01 -.950E+01 -.394E+03 -.500E+01 0.252E+02 0.419E+03 -.124E+01 -.157E+02 -.245E+02 0.125E-01 0.789E-03 0.270E-02 0.949E+01 -.533E+02 -.246E+02 -.112E+02 0.598E+02 0.297E+02 0.171E+01 -.640E+01 -.509E+01 -.735E-03 -.196E-03 -.298E-03 0.131E+01 0.121E+02 0.174E+03 0.428E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.700E-03 -.228E-03 -.229E-02 0.949E+01 -.533E+02 -.246E+02 -.112E+02 0.598E+02 0.297E+02 0.171E+01 -.640E+01 -.509E+01 -.735E-03 -.196E-03 -.298E-03 0.131E+01 0.121E+02 0.174E+03 0.428E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.700E-03 -.228E-03 -.229E-02 -.499E+02 0.311E+02 -.387E+01 0.561E+02 -.355E+02 0.712E+01 -.619E+01 0.443E+01 -.323E+01 -.516E-03 -.814E-04 -.244E-03 0.408E+02 -.235E+02 0.135E+03 -.463E+02 0.286E+02 -.137E+03 0.539E+01 -.506E+01 0.220E+01 0.624E-05 -.350E-03 -.184E-02 -.499E+02 0.311E+02 -.387E+01 0.561E+02 -.355E+02 0.712E+01 -.619E+01 0.443E+01 -.323E+01 -.516E-03 -.814E-04 -.244E-03 0.408E+02 -.235E+02 0.135E+03 -.463E+02 0.286E+02 -.137E+03 0.539E+01 -.506E+01 0.220E+01 0.624E-05 -.350E-03 -.184E-02 0.564E+02 0.510E+02 0.562E+02 -.625E+02 -.560E+02 -.590E+02 0.607E+01 0.502E+01 0.278E+01 -.542E-03 0.458E-03 -.108E-02 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.279E+00 0.181E-03 0.463E-03 -.210E-02 0.564E+02 0.510E+02 0.562E+02 -.625E+02 -.560E+02 -.590E+02 0.607E+01 0.502E+01 0.278E+01 -.542E-03 0.458E-03 -.108E-02 -.346E+02 -.240E+02 0.113E+03 0.407E+02 0.279E+02 -.113E+03 -.605E+01 -.386E+01 -.279E+00 0.181E-03 0.463E-03 -.210E-02 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.233E+02 0.290E+01 -.731E+01 0.637E+00 0.524E-03 -.224E-03 -.537E-03 -.877E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.586E+00 0.546E+01 0.476E+01 -.527E-03 0.382E-03 -.152E-02 0.251E+02 -.581E+02 0.227E+02 -.280E+02 0.654E+02 -.233E+02 0.290E+01 -.731E+01 0.637E+00 0.524E-03 -.224E-03 -.537E-03 -.877E+01 0.223E+02 0.190E+03 0.938E+01 -.277E+02 -.195E+03 -.586E+00 0.546E+01 0.476E+01 -.527E-03 0.382E-03 -.152E-02 -.679E+02 -.196E+02 0.743E+02 0.752E+02 0.211E+02 -.774E+02 -.721E+01 -.147E+01 0.311E+01 -.187E-03 0.398E-04 -.197E-02 0.124E+01 -.247E+01 0.162E+03 -.463E+01 0.301E+01 -.167E+03 0.340E+01 -.537E+00 0.470E+01 0.378E-03 -.400E-03 -.148E-02 -.679E+02 -.196E+02 0.743E+02 0.752E+02 0.211E+02 -.774E+02 -.721E+01 -.147E+01 0.311E+01 -.187E-03 0.398E-04 -.197E-02 0.124E+01 -.247E+01 0.162E+03 -.463E+01 0.301E+01 -.167E+03 0.340E+01 -.537E+00 0.470E+01 0.378E-03 -.400E-03 -.148E-02 0.297E+02 0.262E+02 0.823E+02 -.318E+02 -.301E+02 -.861E+02 0.215E+01 0.381E+01 0.383E+01 -.559E-03 0.706E-03 -.954E-03 -.598E+02 -.338E+02 0.115E+03 0.667E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.163E+01 0.269E-03 0.132E-03 -.196E-02 0.297E+02 0.262E+02 0.823E+02 -.318E+02 -.301E+02 -.861E+02 0.215E+01 0.381E+01 0.383E+01 -.559E-03 0.706E-03 -.954E-03 -.598E+02 -.338E+02 0.115E+03 0.667E+02 0.378E+02 -.116E+03 -.683E+01 -.398E+01 0.163E+01 0.269E-03 0.132E-03 -.196E-02 0.303E+01 -.209E+02 -.402E+02 -.421E+01 0.252E+02 0.345E+02 0.119E+01 -.427E+01 0.568E+01 -.526E-03 -.437E-03 -.689E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.305E+00 0.721E+01 0.243E+01 0.110E-02 0.392E-04 0.435E-04 0.303E+01 -.209E+02 -.402E+02 -.421E+01 0.252E+02 0.345E+02 0.119E+01 -.427E+01 0.568E+01 -.526E-03 -.437E-03 -.689E-03 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.701E+02 0.147E+03 0.305E+00 0.721E+01 0.243E+01 0.110E-02 0.392E-04 0.435E-04 -.493E+02 0.134E+02 -.104E+03 0.555E+02 -.173E+02 0.103E+03 -.622E+01 0.395E+01 0.139E+01 -.869E-03 -.217E-03 -.403E-03 -.511E+02 -.198E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.316E+01 -.471E-04 -.238E-03 0.479E-03 -.493E+02 0.134E+02 -.104E+03 0.555E+02 -.173E+02 0.103E+03 -.622E+01 0.395E+01 0.139E+01 -.869E-03 -.217E-03 -.403E-03 -.511E+02 -.198E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.316E+01 -.471E-04 -.238E-03 0.479E-03 0.474E+02 0.155E+02 -.106E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.156E+01 0.511E-03 -.506E-03 -.297E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.312E+01 -.156E-03 -.189E-03 -.552E-03 0.474E+02 0.155E+02 -.106E+03 -.534E+02 -.195E+02 0.104E+03 0.597E+01 0.398E+01 0.156E+01 0.511E-03 -.506E-03 -.297E-03 0.524E+02 -.181E+02 -.147E+03 -.590E+02 0.205E+02 0.144E+03 0.652E+01 -.241E+01 0.312E+01 -.156E-03 -.189E-03 -.552E-03 -.323E+01 -.137E+02 -.488E+02 0.433E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.114E-02 -.872E-04 0.646E-04 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.728E+02 0.150E+03 -.411E-01 0.744E+01 0.216E+01 0.916E-04 0.271E-03 0.174E-03 -.323E+01 -.137E+02 -.488E+02 0.433E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.114E-02 -.872E-04 0.646E-04 -.128E+02 0.654E+02 -.152E+03 0.128E+02 -.728E+02 0.150E+03 -.411E-01 0.744E+01 0.216E+01 0.916E-04 0.271E-03 0.174E-03 0.601E+02 -.544E+02 -.210E+03 -.661E+02 0.598E+02 0.212E+03 0.609E+01 -.542E+01 -.218E+01 0.224E-03 -.230E-03 0.669E-03 0.386E+02 0.113E+02 -.400E+01 -.452E+02 -.129E+02 -.473E-01 0.664E+01 0.165E+01 0.401E+01 -.812E-04 -.231E-03 -.220E-03 0.601E+02 -.544E+02 -.210E+03 -.661E+02 0.598E+02 0.212E+03 0.609E+01 -.542E+01 -.218E+01 0.224E-03 -.230E-03 0.669E-03 0.386E+02 0.113E+02 -.400E+01 -.452E+02 -.129E+02 -.473E-01 0.664E+01 0.165E+01 0.401E+01 -.812E-04 -.231E-03 -.220E-03 -.111E+02 0.533E+02 -.246E+03 0.123E+02 -.590E+02 0.252E+03 -.113E+01 0.576E+01 -.609E+01 0.809E-03 0.137E-03 0.386E-04 -.332E+02 0.223E+02 -.636E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 -.474E-04 0.381E-03 0.562E-03 -.111E+02 0.533E+02 -.246E+03 0.123E+02 -.590E+02 0.252E+03 -.113E+01 0.576E+01 -.609E+01 0.809E-03 0.137E-03 0.386E-04 -.332E+02 0.223E+02 -.636E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 -.474E-04 0.381E-03 0.562E-03 ----------------------------------------------------------------------------------------------- -.169E+01 0.369E+02 0.150E+03 -.590E-12 0.643E-12 0.135E-11 0.171E+01 -.369E+02 -.150E+03 -.277E-01 -.513E-01 -.289E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22431 -0.12191 15.13555 -0.008162 0.001957 -0.000745 3.38093 4.82838 15.13555 -0.008162 0.001957 -0.000745 6.95145 9.13653 21.22729 -0.008793 -0.000085 -0.001321 3.34622 4.18623 21.22729 -0.008793 -0.000085 -0.001321 3.25250 8.19397 19.00978 0.004866 0.005362 0.000291 3.81410 1.51151 12.62342 0.008130 -0.005724 -0.007298 6.85774 3.24368 19.00978 0.004866 0.005362 0.000291 0.20887 6.46181 12.62342 0.008130 -0.005724 -0.007298 0.89210 2.45603 18.78875 0.004069 -0.017706 -0.007770 6.31820 7.39559 12.30396 0.032123 -0.007057 0.010315 4.49733 7.40633 18.78875 0.004069 -0.017706 -0.007770 2.71297 2.44530 12.30396 0.032123 -0.007057 0.010315 3.33705 8.74436 20.48004 -0.020982 0.005180 0.004329 3.89839 0.35231 11.77013 0.009188 0.007403 -0.006367 6.94229 3.79406 20.48004 -0.020982 0.005180 0.004329 0.29316 5.30261 11.77013 0.009188 0.007403 -0.006367 3.11997 9.33878 18.13801 -0.014946 -0.000158 -0.000425 3.57099 0.99158 14.09497 0.009530 0.023548 0.010790 6.72520 4.38849 18.13801 -0.014946 -0.000158 -0.000425 -0.03425 5.94187 14.09497 0.009530 0.023548 0.010790 2.08950 7.27571 18.95690 0.009404 0.016641 -0.001928 5.11594 2.27982 12.69804 -0.038265 -0.008331 0.000838 5.69474 2.32542 18.95690 0.009404 0.016641 -0.001928 1.51070 7.23012 12.69804 -0.038265 -0.008331 0.000838 1.12404 0.60424 16.57460 0.010684 -0.007416 -0.000572 5.42587 8.79395 14.20651 0.013489 -0.000813 0.011481 4.72928 5.55453 16.57460 0.010684 -0.007416 -0.000572 1.82064 3.84365 14.20651 0.013489 -0.000813 0.011481 1.84895 5.17632 16.63208 0.009401 0.006247 -0.000816 4.89635 4.59593 13.88965 -0.002193 -0.006993 -0.001954 5.45418 0.22603 16.63208 0.009401 0.006247 -0.000816 1.29111 9.54623 13.88965 -0.002193 -0.006993 -0.001954 0.52384 7.71042 15.88005 0.007281 -0.011007 -0.016184 6.71176 1.88878 14.63265 -0.000194 -0.007829 0.019703 4.12908 2.76012 15.88005 0.007281 -0.011007 -0.016184 3.10652 6.83907 14.63265 -0.000194 -0.007829 0.019703 1.27352 0.58417 20.65244 0.001914 0.002269 0.003258 1.25920 7.88780 21.99909 0.003982 0.000208 -0.002723 4.87875 5.53446 20.65244 0.001914 0.002269 0.003258 4.86443 2.93751 21.99909 0.003982 0.000208 -0.002723 1.77461 5.50643 20.77770 -0.012631 -0.003065 -0.010539 1.84536 2.91248 21.97839 -0.012274 0.001692 -0.001424 5.37985 0.55614 20.77770 -0.012631 -0.003065 -0.010539 5.45059 7.86278 21.97839 -0.012274 0.001692 -0.001424 3.44187 5.11304 23.15855 -0.003370 0.002240 -0.002233 3.31292 3.37819 19.39928 -0.012266 0.003043 0.005682 7.04711 0.16274 23.15855 -0.003370 0.002240 -0.002233 6.91815 8.32848 19.39928 -0.012266 0.003043 0.005682 0.93796 1.34025 17.18379 -0.003156 0.009917 0.005333 5.75386 8.26150 13.36983 0.004675 -0.006730 -0.001166 4.54319 6.29055 17.18379 -0.003156 0.009917 0.005333 2.14863 3.31120 13.36983 0.004675 -0.006730 -0.001166 1.85300 0.09260 16.97565 -0.005772 0.005315 -0.000894 4.73819 9.44729 13.91366 -0.002569 0.003900 -0.003999 5.45823 5.04289 16.97565 -0.005772 0.005315 -0.000894 1.13295 4.49699 13.91366 -0.002569 0.003900 -0.003999 1.12896 4.60542 16.30473 -0.003489 -0.012198 -0.003213 5.74750 5.12426 13.92102 0.004486 0.000354 -0.006186 4.73420 9.55571 16.30473 -0.003489 -0.012198 -0.003213 2.14226 0.17396 13.92102 0.004486 0.000354 -0.006186 1.47006 6.08566 16.54144 0.008253 -0.013550 0.003167 4.99113 3.83634 13.24240 0.005771 0.005053 0.001934 5.07529 1.13536 16.54144 0.008253 -0.013550 0.003167 1.38589 8.78664 13.24240 0.005771 0.005053 0.001934 1.41334 7.88717 15.49240 -0.000411 -0.000740 0.003958 6.10572 1.99620 13.79442 -0.000282 -0.002954 -0.006686 5.01857 2.93687 15.49240 -0.000411 -0.000740 0.003958 2.50049 6.94649 13.79442 -0.000282 -0.002954 -0.006686 0.16771 7.02780 15.17469 0.005218 0.009215 0.008623 0.33058 2.37309 14.42279 0.010648 0.002542 0.001455 3.77294 2.07750 15.17469 0.005218 0.009215 0.008623 3.93582 7.32338 14.42279 0.010648 0.002542 0.001455 1.11561 1.17697 19.85473 0.000207 0.002367 -0.004332 1.22751 6.94990 21.66929 -0.006032 -0.003485 -0.003570 4.72084 6.12727 19.85473 0.000207 0.002367 -0.004332 4.83274 1.99960 21.66929 -0.006032 -0.003485 -0.003570 2.09727 0.05934 20.45509 -0.004561 -0.001046 -0.000526 2.10019 8.20450 21.56308 -0.005190 -0.002993 0.006485 5.70250 5.00963 20.45509 -0.004561 -0.001046 -0.000526 5.70543 3.25421 21.56308 -0.005190 -0.002993 0.006485 0.96472 4.96298 20.55516 0.005671 0.005544 -0.002426 0.99716 3.21845 21.55985 0.008425 -0.007214 0.002089 4.56996 0.01268 20.55516 0.005671 0.005544 -0.002426 4.60240 8.16874 21.55985 0.008425 -0.007214 0.002089 1.94255 6.10320 19.96503 -0.004277 -0.001754 0.005041 1.84645 1.96434 21.68793 0.003679 -0.002168 0.009346 5.54779 1.15291 19.96503 -0.004277 -0.001754 0.005041 5.45169 6.91463 21.68793 0.003679 -0.002168 0.009346 2.73275 5.72011 23.43122 0.000080 0.007501 -0.008417 2.49129 3.16452 18.89736 -0.003019 0.005239 -0.003177 6.33799 0.76981 23.43122 0.000080 0.007501 -0.008417 6.09653 8.11481 18.89736 -0.003019 0.005239 -0.003177 -0.05774 -0.48891 23.87277 -0.012263 0.001897 0.003121 0.49559 7.98405 18.91435 0.003924 -0.003618 -0.010346 3.54749 4.46138 23.87277 -0.012263 0.001897 0.003121 4.10083 3.03375 18.91435 0.003924 -0.003618 -0.010346 ----------------------------------------------------------------------------------- total drift: -0.006635 -0.004989 -0.005859 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7792518063 eV energy without entropy= -504.7792518049 energy(sigma->0) = -504.77925181 d Force = 0.3046417E-03[ 0.267E-03, 0.343E-03] d Energy = 0.3245227E-03-0.199E-04 d Force =-0.2079349E+01[-0.208E+01,-0.208E+01] d Ewald =-0.2079348E+01-0.470E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000325 1 .order -0.000305 -0.000343 -0.000267 (g-gl).g = 0.171E-02 g.g = 0.142E-02 gl.gl = 0.167E-02 g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho =-0.119E-03 gamma = 1.02133 trial = 0.26302 opt step = 1.05209 (harmonic = 1.18331) maximal distance =0.00385229 next E = -504.779698 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9407973E-03 (-0.5775995E-01) number of electron 320.0000006 magnetization augmentation part 24.2903810 magnetization free energy = -0.499465215607E+03 energy without entropy= -0.499465215606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1108315E-02 (-0.1243025E-02) number of electron 320.0000006 magnetization augmentation part 24.2916918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 1.0342 free energy = -0.499466323922E+03 energy without entropy= -0.499466323921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7918043E-04 (-0.2640636E-04) number of electron 320.0000006 magnetization augmentation part 24.2909727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 1.0459 1.9308 free energy = -0.499466244742E+03 energy without entropy= -0.499466244741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1422421E-04 (-0.2176762E-04) number of electron 320.0000006 magnetization augmentation part 24.2908002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.1983 1.0268 1.0268 free energy = -0.499466230517E+03 energy without entropy= -0.499466230517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1617307E-05 (-0.5198877E-05) number of electron 320.0000006 magnetization augmentation part 24.2908002 magnetization free energy = -0.499466228900E+03 energy without entropy= -0.499466228900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6395 2 -41.6395 3 -44.6005 4 -44.6005 5-100.0714 6 -96.0330 7-100.0714 8 -96.0330 9 -79.8450 10 -75.6918 11 -79.8450 12 -75.6918 13 -80.1667 14 -75.3083 15 -80.1667 16 -75.3083 17 -79.3996 18 -76.1686 19 -79.3996 20 -76.1686 21 -79.7570 22 -75.9390 23 -79.7570 24 -75.9390 25 -78.5530 26 -77.0829 27 -78.5530 28 -77.0829 29 -78.3986 30 -76.6518 31 -78.3986 32 -76.6518 33 -77.5385 34 -77.2870 35 -77.5385 36 -77.2870 37 -80.7490 38 -80.7321 39 -80.7490 40 -80.7321 41 -80.6962 42 -80.5398 43 -80.6962 44 -80.5398 45 -81.6520 46 -79.8879 47 -81.6520 48 -79.8879 49 -42.4840 50 -39.3836 51 -42.4840 52 -39.3836 53 -42.3350 54 -40.5019 55 -42.3350 56 -40.5019 57 -42.2866 58 -39.8327 59 -42.2866 60 -39.8327 61 -41.8398 62 -39.7602 63 -41.8398 64 -39.7602 65 -41.3698 66 -39.7255 67 -41.3698 68 -39.7255 69 -39.9900 70 -41.0092 71 -39.9900 72 -41.0092 73 -43.7538 74 -44.1698 75 -43.7538 76 -44.1698 77 -44.1090 78 -44.1211 79 -44.1090 80 -44.1211 81 -44.0194 82 -44.0817 83 -44.0194 84 -44.0817 85 -43.4373 86 -44.0069 87 -43.4373 88 -44.0069 89 -45.5133 90 -43.2799 91 -45.5133 92 -43.2799 93 -45.4715 94 -43.2345 95 -45.4715 96 -43.2345 E-fermi : -1.7151 XC(G=0): -4.2268 alpha+bet : -3.1374 Fermi energy: -1.7151038841 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5189 2.00000 2 -28.5009 2.00000 3 -26.3544 2.00000 4 -26.3453 2.00000 5 -25.7131 2.00000 6 -25.6180 2.00000 7 -25.5163 2.00000 8 -25.4340 2.00000 9 -25.4038 2.00000 10 -25.1765 2.00000 11 -25.0509 2.00000 12 -25.0048 2.00000 13 -24.6118 2.00000 14 -24.6043 2.00000 15 -24.4240 2.00000 16 -24.4017 2.00000 17 -24.3844 2.00000 18 -24.3633 2.00000 19 -24.3157 2.00000 20 -24.3038 2.00000 21 -24.1319 2.00000 22 -24.0287 2.00000 23 -23.3131 2.00000 24 -23.2896 2.00000 25 -23.1307 2.00000 26 -23.1294 2.00000 27 -22.1560 2.00000 28 -22.1551 2.00000 29 -21.8297 2.00000 30 -21.8221 2.00000 31 -21.6182 2.00000 32 -21.5353 2.00000 33 -21.3074 2.00000 34 -21.1965 2.00000 35 -20.3725 2.00000 36 -20.3166 2.00000 37 -20.2821 2.00000 38 -20.2500 2.00000 39 -20.0901 2.00000 40 -20.0112 2.00000 41 -14.8337 2.00000 42 -14.4372 2.00000 43 -14.2181 2.00000 44 -14.1953 2.00000 45 -13.8524 2.00000 46 -13.7257 2.00000 47 -13.4590 2.00000 48 -13.1229 2.00000 49 -12.9494 2.00000 50 -12.8373 2.00000 51 -12.8255 2.00000 52 -12.7975 2.00000 53 -12.5862 2.00000 54 -12.5546 2.00000 55 -12.0608 2.00000 56 -11.8483 2.00000 57 -11.7613 2.00000 58 -11.6254 2.00000 59 -11.5704 2.00000 60 -11.3298 2.00000 61 -11.3007 2.00000 62 -11.2155 2.00000 63 -11.0221 2.00000 64 -10.8325 2.00000 65 -10.8166 2.00000 66 -10.7237 2.00000 67 -10.6913 2.00000 68 -10.6841 2.00000 69 -10.5834 2.00000 70 -10.4587 2.00000 71 -10.3985 2.00000 72 -10.2191 2.00000 73 -10.1613 2.00000 74 -10.0497 2.00000 75 -10.0312 2.00000 76 -10.0125 2.00000 77 -9.9686 2.00000 78 -9.7753 2.00000 79 -9.7474 2.00000 80 -9.7393 2.00000 81 -9.7349 2.00000 82 -9.6107 2.00000 83 -9.5948 2.00000 84 -9.4828 2.00000 85 -9.1749 2.00000 86 -8.8753 2.00000 87 -8.7183 2.00000 88 -8.6858 2.00000 89 -8.4985 2.00000 90 -8.4831 2.00000 91 -8.4782 2.00000 92 -8.3517 2.00000 93 -8.3440 2.00000 94 -8.3126 2.00000 95 -8.2011 2.00000 96 -8.1510 2.00000 97 -8.0846 2.00000 98 -8.0770 2.00000 99 -7.9617 2.00000 100 -7.9612 2.00000 101 -7.8979 2.00000 102 -7.8909 2.00000 103 -7.8824 2.00000 104 -7.8334 2.00000 105 -7.8084 2.00000 106 -7.8022 2.00000 107 -7.7412 2.00000 108 -7.7332 2.00000 109 -7.7138 2.00000 110 -7.5086 2.00000 111 -7.5010 2.00000 112 -7.4643 2.00000 113 -7.4365 2.00000 114 -7.3110 2.00000 115 -7.1329 2.00000 116 -6.9331 2.00000 117 -6.8022 2.00000 118 -6.7781 2.00000 119 -6.7594 2.00000 120 -6.7105 2.00000 121 -6.7022 2.00000 122 -6.6695 2.00000 123 -6.4834 2.00000 124 -6.4818 2.00000 125 -6.3331 2.00000 126 -6.3203 2.00000 127 -6.2262 2.00000 128 -6.2182 2.00000 129 -6.1707 2.00000 130 -6.0453 2.00000 131 -6.0315 2.00000 132 -5.9714 2.00000 133 -5.3810 2.00000 134 -5.3078 2.00000 135 -5.3047 2.00000 136 -5.1932 2.00000 137 -5.0237 2.00000 138 -4.9601 2.00000 139 -4.8402 2.00000 140 -4.7589 2.00000 141 -4.4997 2.00000 142 -4.4784 2.00000 143 -4.4191 2.00000 144 -4.2783 2.00000 145 -4.2618 2.00000 146 -4.1443 2.00000 147 -3.9285 2.00000 148 -3.9026 2.00000 149 -3.8077 2.00000 150 -3.7947 2.00000 151 -3.6984 2.00000 152 -3.6735 2.00000 153 -3.5673 2.00000 154 -3.4270 2.00000 155 -2.4637 2.00000 156 -2.4013 2.00000 157 -2.2536 2.00000 158 -2.1502 2.00000 159 -1.9512 2.00000 160 -1.9250 2.00000 161 -1.5083 0.00000 162 -0.2998 0.00000 163 -0.0000 0.00000 164 0.3618 0.00000 165 1.0469 0.00000 166 1.2568 0.00000 167 1.5080 0.00000 168 1.8534 0.00000 169 1.9685 0.00000 170 1.9792 0.00000 171 1.9984 0.00000 172 2.2348 0.00000 173 2.4618 0.00000 174 2.5207 0.00000 175 2.6935 0.00000 176 2.7800 0.00000 177 2.8673 0.00000 178 2.9609 0.00000 179 2.9971 0.00000 180 3.0144 0.00000 181 3.0199 0.00000 182 3.1768 0.00000 183 3.1957 0.00000 184 3.2851 0.00000 185 3.3703 0.00000 186 3.4930 0.00000 187 3.5736 0.00000 188 3.7623 0.00000 189 3.7720 0.00000 190 3.7900 0.00000 191 3.8132 0.00000 192 3.9540 0.00000 193 4.1267 0.00000 194 4.1394 0.00000 195 4.1550 0.00000 196 4.2193 0.00000 197 4.2983 0.00000 198 4.4801 0.00000 199 4.5316 0.00000 200 4.6352 0.00000 201 4.7226 0.00000 202 4.9605 0.00000 203 4.9811 0.00000 204 5.0443 0.00000 205 5.1802 0.00000 206 5.2404 0.00000 207 5.2956 0.00000 208 5.2976 0.00000 209 5.3509 0.00000 210 5.3568 0.00000 211 5.4862 0.00000 212 5.5052 0.00000 213 5.5696 0.00000 214 5.5900 0.00000 215 5.6515 0.00000 216 5.6723 0.00000 217 5.7385 0.00000 218 5.7946 0.00000 219 5.8265 0.00000 220 5.8813 0.00000 221 5.8962 0.00000 222 5.9669 0.00000 223 5.9868 0.00000 224 6.0631 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5122 2.00000 2 -28.5032 2.00000 3 -26.3517 2.00000 4 -26.3472 2.00000 5 -25.6946 2.00000 6 -25.6492 2.00000 7 -25.4921 2.00000 8 -25.4528 2.00000 9 -25.3583 2.00000 10 -25.2452 2.00000 11 -25.0440 2.00000 12 -25.0221 2.00000 13 -24.6691 2.00000 14 -24.6564 2.00000 15 -24.4248 2.00000 16 -24.4174 2.00000 17 -24.4108 2.00000 18 -24.4063 2.00000 19 -24.2058 2.00000 20 -24.1756 2.00000 21 -24.1098 2.00000 22 -24.0338 2.00000 23 -23.3083 2.00000 24 -23.2964 2.00000 25 -23.1305 2.00000 26 -23.1299 2.00000 27 -22.1526 2.00000 28 -22.1518 2.00000 29 -21.8579 2.00000 30 -21.8571 2.00000 31 -21.5739 2.00000 32 -21.5319 2.00000 33 -21.2713 2.00000 34 -21.2190 2.00000 35 -20.3530 2.00000 36 -20.3205 2.00000 37 -20.2890 2.00000 38 -20.2772 2.00000 39 -20.0639 2.00000 40 -20.0248 2.00000 41 -14.8077 2.00000 42 -14.6314 2.00000 43 -14.2128 2.00000 44 -14.2009 2.00000 45 -13.8573 2.00000 46 -13.7783 2.00000 47 -13.3148 2.00000 48 -13.2581 2.00000 49 -13.0761 2.00000 50 -13.0149 2.00000 51 -12.7684 2.00000 52 -12.7379 2.00000 53 -12.5583 2.00000 54 -12.4936 2.00000 55 -11.9737 2.00000 56 -11.9208 2.00000 57 -11.5900 2.00000 58 -11.5158 2.00000 59 -11.4774 2.00000 60 -11.2785 2.00000 61 -11.2500 2.00000 62 -11.2199 2.00000 63 -10.9726 2.00000 64 -10.8546 2.00000 65 -10.8192 2.00000 66 -10.7710 2.00000 67 -10.7190 2.00000 68 -10.6377 2.00000 69 -10.5688 2.00000 70 -10.4755 2.00000 71 -10.2808 2.00000 72 -10.2076 2.00000 73 -10.1044 2.00000 74 -10.0644 2.00000 75 -10.0286 2.00000 76 -9.9877 2.00000 77 -9.9620 2.00000 78 -9.9581 2.00000 79 -9.7689 2.00000 80 -9.7536 2.00000 81 -9.6811 2.00000 82 -9.5749 2.00000 83 -9.5581 2.00000 84 -9.4593 2.00000 85 -9.1233 2.00000 86 -8.8812 2.00000 87 -8.8044 2.00000 88 -8.7053 2.00000 89 -8.5667 2.00000 90 -8.5436 2.00000 91 -8.3892 2.00000 92 -8.3597 2.00000 93 -8.3094 2.00000 94 -8.2759 2.00000 95 -8.1970 2.00000 96 -8.1192 2.00000 97 -8.0903 2.00000 98 -8.0797 2.00000 99 -8.0475 2.00000 100 -8.0255 2.00000 101 -8.0018 2.00000 102 -7.9640 2.00000 103 -7.9222 2.00000 104 -7.8192 2.00000 105 -7.8029 2.00000 106 -7.7500 2.00000 107 -7.7344 2.00000 108 -7.6945 2.00000 109 -7.6452 2.00000 110 -7.5284 2.00000 111 -7.4833 2.00000 112 -7.4776 2.00000 113 -7.4402 2.00000 114 -7.4296 2.00000 115 -7.0701 2.00000 116 -7.0264 2.00000 117 -6.8275 2.00000 118 -6.8150 2.00000 119 -6.7259 2.00000 120 -6.7065 2.00000 121 -6.6759 2.00000 122 -6.6278 2.00000 123 -6.4142 2.00000 124 -6.4013 2.00000 125 -6.3403 2.00000 126 -6.3273 2.00000 127 -6.2824 2.00000 128 -6.1930 2.00000 129 -6.1692 2.00000 130 -6.1587 2.00000 131 -6.0856 2.00000 132 -6.0625 2.00000 133 -5.3819 2.00000 134 -5.3490 2.00000 135 -5.2928 2.00000 136 -5.2063 2.00000 137 -4.9991 2.00000 138 -4.9623 2.00000 139 -4.8240 2.00000 140 -4.7907 2.00000 141 -4.4953 2.00000 142 -4.4927 2.00000 143 -4.3607 2.00000 144 -4.3058 2.00000 145 -4.2669 2.00000 146 -4.2208 2.00000 147 -3.9415 2.00000 148 -3.9349 2.00000 149 -3.7803 2.00000 150 -3.7698 2.00000 151 -3.6983 2.00000 152 -3.6954 2.00000 153 -3.5210 2.00000 154 -3.4516 2.00000 155 -2.4342 2.00000 156 -2.4046 2.00000 157 -2.2240 2.00000 158 -2.1729 2.00000 159 -1.9520 2.00000 160 -1.9397 2.00000 161 -1.1619 0.00000 162 -0.4518 0.00000 163 0.3460 0.00000 164 0.4369 0.00000 165 0.7646 0.00000 166 1.1650 0.00000 167 1.5212 0.00000 168 1.6257 0.00000 169 1.8021 0.00000 170 1.8669 0.00000 171 2.1923 0.00000 172 2.3549 0.00000 173 2.4691 0.00000 174 2.4904 0.00000 175 2.5988 0.00000 176 2.7401 0.00000 177 2.7782 0.00000 178 2.9275 0.00000 179 3.0790 0.00000 180 3.0959 0.00000 181 3.1439 0.00000 182 3.1674 0.00000 183 3.3087 0.00000 184 3.3847 0.00000 185 3.3879 0.00000 186 3.4946 0.00000 187 3.5396 0.00000 188 3.7112 0.00000 189 3.7821 0.00000 190 3.8462 0.00000 191 3.9012 0.00000 192 4.0530 0.00000 193 4.1977 0.00000 194 4.2383 0.00000 195 4.3020 0.00000 196 4.3729 0.00000 197 4.4718 0.00000 198 4.5262 0.00000 199 4.6332 0.00000 200 4.6535 0.00000 201 4.8209 0.00000 202 4.8241 0.00000 203 4.8941 0.00000 204 4.9968 0.00000 205 5.0194 0.00000 206 5.1292 0.00000 207 5.1649 0.00000 208 5.2236 0.00000 209 5.3045 0.00000 210 5.4145 0.00000 211 5.4289 0.00000 212 5.5232 0.00000 213 5.5409 0.00000 214 5.5639 0.00000 215 5.6594 0.00000 216 5.6783 0.00000 217 5.7583 0.00000 218 5.7927 0.00000 219 5.8126 0.00000 220 5.8550 0.00000 221 5.9082 0.00000 222 5.9425 0.00000 223 6.0207 0.00000 224 6.0381 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5099 2.00000 2 -28.5099 2.00000 3 -26.3498 2.00000 4 -26.3498 2.00000 5 -25.6597 2.00000 6 -25.6597 2.00000 7 -25.5321 2.00000 8 -25.5321 2.00000 9 -25.2084 2.00000 10 -25.2084 2.00000 11 -25.0641 2.00000 12 -25.0641 2.00000 13 -24.6064 2.00000 14 -24.6064 2.00000 15 -24.4129 2.00000 16 -24.4129 2.00000 17 -24.3736 2.00000 18 -24.3736 2.00000 19 -24.3101 2.00000 20 -24.3101 2.00000 21 -24.0759 2.00000 22 -24.0759 2.00000 23 -23.3017 2.00000 24 -23.3017 2.00000 25 -23.1302 2.00000 26 -23.1302 2.00000 27 -22.1556 2.00000 28 -22.1556 2.00000 29 -21.8273 2.00000 30 -21.8273 2.00000 31 -21.5745 2.00000 32 -21.5745 2.00000 33 -21.2562 2.00000 34 -21.2562 2.00000 35 -20.3405 2.00000 36 -20.3405 2.00000 37 -20.2656 2.00000 38 -20.2656 2.00000 39 -20.0514 2.00000 40 -20.0514 2.00000 41 -14.6878 2.00000 42 -14.6878 2.00000 43 -14.2071 2.00000 44 -14.2071 2.00000 45 -13.6149 2.00000 46 -13.6149 2.00000 47 -13.4273 2.00000 48 -13.4273 2.00000 49 -12.8958 2.00000 50 -12.8958 2.00000 51 -12.8123 2.00000 52 -12.8123 2.00000 53 -12.6104 2.00000 54 -12.6104 2.00000 55 -11.9048 2.00000 56 -11.9048 2.00000 57 -11.6351 2.00000 58 -11.6351 2.00000 59 -11.4767 2.00000 60 -11.4767 2.00000 61 -11.2820 2.00000 62 -11.2820 2.00000 63 -10.9067 2.00000 64 -10.9067 2.00000 65 -10.7680 2.00000 66 -10.7680 2.00000 67 -10.7446 2.00000 68 -10.7446 2.00000 69 -10.5671 2.00000 70 -10.5671 2.00000 71 -10.2788 2.00000 72 -10.2788 2.00000 73 -10.0812 2.00000 74 -10.0812 2.00000 75 -10.0182 2.00000 76 -10.0182 2.00000 77 -9.8282 2.00000 78 -9.8282 2.00000 79 -9.7204 2.00000 80 -9.7204 2.00000 81 -9.6973 2.00000 82 -9.6973 2.00000 83 -9.5752 2.00000 84 -9.5752 2.00000 85 -8.9937 2.00000 86 -8.9937 2.00000 87 -8.6971 2.00000 88 -8.6971 2.00000 89 -8.5071 2.00000 90 -8.5071 2.00000 91 -8.4409 2.00000 92 -8.4409 2.00000 93 -8.3214 2.00000 94 -8.3214 2.00000 95 -8.1424 2.00000 96 -8.1424 2.00000 97 -8.0807 2.00000 98 -8.0807 2.00000 99 -8.0087 2.00000 100 -8.0087 2.00000 101 -7.9392 2.00000 102 -7.9392 2.00000 103 -7.8383 2.00000 104 -7.8383 2.00000 105 -7.7475 2.00000 106 -7.7475 2.00000 107 -7.7228 2.00000 108 -7.7228 2.00000 109 -7.5619 2.00000 110 -7.5619 2.00000 111 -7.4671 2.00000 112 -7.4671 2.00000 113 -7.4372 2.00000 114 -7.4372 2.00000 115 -7.0813 2.00000 116 -7.0813 2.00000 117 -6.8708 2.00000 118 -6.8708 2.00000 119 -6.7002 2.00000 120 -6.7002 2.00000 121 -6.6743 2.00000 122 -6.6743 2.00000 123 -6.4371 2.00000 124 -6.4371 2.00000 125 -6.3014 2.00000 126 -6.3014 2.00000 127 -6.1982 2.00000 128 -6.1982 2.00000 129 -6.1493 2.00000 130 -6.1493 2.00000 131 -6.0082 2.00000 132 -6.0082 2.00000 133 -5.3219 2.00000 134 -5.3219 2.00000 135 -5.2396 2.00000 136 -5.2396 2.00000 137 -5.0069 2.00000 138 -5.0069 2.00000 139 -4.7930 2.00000 140 -4.7930 2.00000 141 -4.4780 2.00000 142 -4.4780 2.00000 143 -4.3230 2.00000 144 -4.3230 2.00000 145 -4.2527 2.00000 146 -4.2527 2.00000 147 -3.9318 2.00000 148 -3.9318 2.00000 149 -3.7704 2.00000 150 -3.7704 2.00000 151 -3.7147 2.00000 152 -3.7147 2.00000 153 -3.4898 2.00000 154 -3.4898 2.00000 155 -2.4240 2.00000 156 -2.4240 2.00000 157 -2.2015 2.00000 158 -2.2015 2.00000 159 -1.9440 2.00000 160 -1.9440 2.00000 161 -1.0877 0.00000 162 -1.0877 0.00000 163 0.4134 0.00000 164 0.4134 0.00000 165 1.2340 0.00000 166 1.2340 0.00000 167 1.5838 0.00000 168 1.5838 0.00000 169 1.8993 0.00000 170 1.8993 0.00000 171 2.1638 0.00000 172 2.1638 0.00000 173 2.4806 0.00000 174 2.4806 0.00000 175 2.6565 0.00000 176 2.6565 0.00000 177 2.9135 0.00000 178 2.9135 0.00000 179 3.0240 0.00000 180 3.0240 0.00000 181 3.1182 0.00000 182 3.1182 0.00000 183 3.2418 0.00000 184 3.2418 0.00000 185 3.4185 0.00000 186 3.4185 0.00000 187 3.6058 0.00000 188 3.6058 0.00000 189 3.7612 0.00000 190 3.7612 0.00000 191 3.9460 0.00000 192 3.9460 0.00000 193 4.2920 0.00000 194 4.2920 0.00000 195 4.4181 0.00000 196 4.4181 0.00000 197 4.5059 0.00000 198 4.5059 0.00000 199 4.6136 0.00000 200 4.6136 0.00000 201 4.7755 0.00000 202 4.7755 0.00000 203 4.9519 0.00000 204 4.9519 0.00000 205 5.0155 0.00000 206 5.0155 0.00000 207 5.1990 0.00000 208 5.1990 0.00000 209 5.2212 0.00000 210 5.2212 0.00000 211 5.4492 0.00000 212 5.4492 0.00000 213 5.5465 0.00000 214 5.5465 0.00000 215 5.6282 0.00000 216 5.6282 0.00000 217 5.7038 0.00000 218 5.7038 0.00000 219 5.8382 0.00000 220 5.8382 0.00000 221 5.9244 0.00000 222 5.9244 0.00000 223 5.9712 0.00000 224 5.9712 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5079 2.00000 2 -28.5075 2.00000 3 -26.3506 2.00000 4 -26.3482 2.00000 5 -25.6556 2.00000 6 -25.6384 2.00000 7 -25.5571 2.00000 8 -25.5466 2.00000 9 -25.2070 2.00000 10 -25.1855 2.00000 11 -25.0857 2.00000 12 -25.0767 2.00000 13 -24.6732 2.00000 14 -24.6712 2.00000 15 -24.4216 2.00000 16 -24.4129 2.00000 17 -24.4113 2.00000 18 -24.4083 2.00000 19 -24.1926 2.00000 20 -24.1923 2.00000 21 -24.0684 2.00000 22 -24.0637 2.00000 23 -23.3092 2.00000 24 -23.2951 2.00000 25 -23.1318 2.00000 26 -23.1295 2.00000 27 -22.1541 2.00000 28 -22.1505 2.00000 29 -21.8658 2.00000 30 -21.8543 2.00000 31 -21.5622 2.00000 32 -21.5302 2.00000 33 -21.2765 2.00000 34 -21.2218 2.00000 35 -20.3525 2.00000 36 -20.3252 2.00000 37 -20.2837 2.00000 38 -20.2784 2.00000 39 -20.0692 2.00000 40 -20.0191 2.00000 41 -14.7609 2.00000 42 -14.7141 2.00000 43 -14.2158 2.00000 44 -14.1984 2.00000 45 -13.7268 2.00000 46 -13.7160 2.00000 47 -13.4075 2.00000 48 -13.3489 2.00000 49 -13.0757 2.00000 50 -13.0353 2.00000 51 -12.7996 2.00000 52 -12.7249 2.00000 53 -12.5401 2.00000 54 -12.5287 2.00000 55 -11.8551 2.00000 56 -11.7675 2.00000 57 -11.6755 2.00000 58 -11.6455 2.00000 59 -11.4391 2.00000 60 -11.3156 2.00000 61 -11.2933 2.00000 62 -11.1318 2.00000 63 -10.9684 2.00000 64 -10.8806 2.00000 65 -10.8088 2.00000 66 -10.7931 2.00000 67 -10.7368 2.00000 68 -10.6562 2.00000 69 -10.5945 2.00000 70 -10.4411 2.00000 71 -10.2288 2.00000 72 -10.2128 2.00000 73 -10.0738 2.00000 74 -10.0730 2.00000 75 -10.0234 2.00000 76 -9.9829 2.00000 77 -9.9695 2.00000 78 -9.9298 2.00000 79 -9.7298 2.00000 80 -9.6791 2.00000 81 -9.6756 2.00000 82 -9.6723 2.00000 83 -9.5512 2.00000 84 -9.5355 2.00000 85 -9.0733 2.00000 86 -9.0203 2.00000 87 -8.7479 2.00000 88 -8.7338 2.00000 89 -8.6127 2.00000 90 -8.5536 2.00000 91 -8.3902 2.00000 92 -8.3684 2.00000 93 -8.2843 2.00000 94 -8.2728 2.00000 95 -8.1594 2.00000 96 -8.1576 2.00000 97 -8.0997 2.00000 98 -8.0881 2.00000 99 -8.0393 2.00000 100 -8.0364 2.00000 101 -7.9751 2.00000 102 -7.9629 2.00000 103 -7.8751 2.00000 104 -7.8409 2.00000 105 -7.7658 2.00000 106 -7.7426 2.00000 107 -7.6582 2.00000 108 -7.6499 2.00000 109 -7.5800 2.00000 110 -7.5470 2.00000 111 -7.5450 2.00000 112 -7.4559 2.00000 113 -7.4368 2.00000 114 -7.3912 2.00000 115 -7.1696 2.00000 116 -7.0295 2.00000 117 -6.9736 2.00000 118 -6.7554 2.00000 119 -6.7271 2.00000 120 -6.7143 2.00000 121 -6.6639 2.00000 122 -6.6453 2.00000 123 -6.4604 2.00000 124 -6.3760 2.00000 125 -6.3459 2.00000 126 -6.2775 2.00000 127 -6.2576 2.00000 128 -6.2152 2.00000 129 -6.1716 2.00000 130 -6.1617 2.00000 131 -6.0760 2.00000 132 -6.0630 2.00000 133 -5.4070 2.00000 134 -5.3265 2.00000 135 -5.2825 2.00000 136 -5.1826 2.00000 137 -5.0075 2.00000 138 -4.9365 2.00000 139 -4.8331 2.00000 140 -4.8273 2.00000 141 -4.5290 2.00000 142 -4.4177 2.00000 143 -4.3826 2.00000 144 -4.3250 2.00000 145 -4.2466 2.00000 146 -4.2258 2.00000 147 -3.9424 2.00000 148 -3.9273 2.00000 149 -3.8240 2.00000 150 -3.7399 2.00000 151 -3.7079 2.00000 152 -3.7077 2.00000 153 -3.5010 2.00000 154 -3.4505 2.00000 155 -2.4433 2.00000 156 -2.4054 2.00000 157 -2.2322 2.00000 158 -2.1587 2.00000 159 -1.9520 2.00000 160 -1.9354 2.00000 161 -0.8975 0.00000 162 -0.7466 0.00000 163 0.2161 0.00000 164 0.3247 0.00000 165 0.9278 0.00000 166 1.0876 0.00000 167 1.5499 0.00000 168 1.6975 0.00000 169 2.0609 0.00000 170 2.1039 0.00000 171 2.1317 0.00000 172 2.3022 0.00000 173 2.4888 0.00000 174 2.5557 0.00000 175 2.6537 0.00000 176 2.6814 0.00000 177 2.8478 0.00000 178 2.9251 0.00000 179 3.0058 0.00000 180 3.1259 0.00000 181 3.1503 0.00000 182 3.1773 0.00000 183 3.2490 0.00000 184 3.2715 0.00000 185 3.3476 0.00000 186 3.4382 0.00000 187 3.6002 0.00000 188 3.6314 0.00000 189 3.7174 0.00000 190 3.7299 0.00000 191 3.9035 0.00000 192 3.9326 0.00000 193 4.1782 0.00000 194 4.1840 0.00000 195 4.3454 0.00000 196 4.4075 0.00000 197 4.4997 0.00000 198 4.5070 0.00000 199 4.6768 0.00000 200 4.7010 0.00000 201 4.8083 0.00000 202 4.8669 0.00000 203 4.8679 0.00000 204 4.9934 0.00000 205 5.0155 0.00000 206 5.0233 0.00000 207 5.0677 0.00000 208 5.2127 0.00000 209 5.2659 0.00000 210 5.3735 0.00000 211 5.4175 0.00000 212 5.5075 0.00000 213 5.6070 0.00000 214 5.6148 0.00000 215 5.6655 0.00000 216 5.6727 0.00000 217 5.7111 0.00000 218 5.7356 0.00000 219 5.7843 0.00000 220 5.8436 0.00000 221 5.8901 0.00000 222 5.8921 0.00000 223 5.9459 0.00000 224 6.0163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289120 Edisp (eV): -5.31335 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78731.55797 79127.73228-85646.36092 -393.62244 386.71496 323.32285 Hartree 83510.84436 83847.90251-77887.08188 -200.49850 187.97132 187.79449 E(xc) -1470.69076 -1470.07157 -1473.75883 -0.93126 1.04080 0.87576 Local ************************159168.40203 557.50242 -535.19258 -484.22375 n-local -842.92309 -835.51395 -856.97751 -2.97051 0.82947 1.05781 augment 207.14873 208.81434 219.94394 2.34022 -2.55842 -1.64592 Kinetic 6068.63124 6079.24296 6265.70513 38.57410 -38.49508 -28.22945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71209 -6.44930 -5.83499 0.07814 -0.12558 -0.00906 ------------------------------------------------------------------------------------- Total 3.12420 0.81211 -3.22436 0.47217 0.18490 -1.05728 in kB 2.69682 0.70101 -2.78327 0.40758 0.15961 -0.91264 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 0.157E+01 0.145E+03 -.283E+01 -.105E+01 -.146E+03 -.610E+00 -.544E+00 0.151E+01 -.737E-04 0.175E-03 -.278E-02 0.343E+01 0.157E+01 0.145E+03 -.283E+01 -.105E+01 -.146E+03 -.610E+00 -.544E+00 0.151E+01 -.737E-04 0.175E-03 -.278E-02 -.127E+00 0.492E+00 -.279E+03 -.117E+00 -.113E+01 0.278E+03 0.238E+00 0.637E+00 0.107E+01 -.129E-03 0.150E-03 -.343E-03 -.127E+00 0.492E+00 -.279E+03 -.117E+00 -.113E+01 0.278E+03 0.238E+00 0.637E+00 0.107E+01 -.129E-03 0.150E-03 -.343E-03 -.915E+01 -.664E+01 -.289E+03 0.783E+01 0.819E+01 0.283E+03 0.129E+01 -.151E+01 0.592E+01 0.369E-03 -.370E-03 -.145E-02 0.524E+01 0.174E+01 0.992E+03 -.647E+01 -.464E+01 -.998E+03 0.118E+01 0.293E+01 0.618E+01 -.253E-03 0.217E-03 -.797E-02 -.915E+01 -.664E+01 -.289E+03 0.783E+01 0.819E+01 0.283E+03 0.129E+01 -.151E+01 0.592E+01 0.369E-03 -.370E-03 -.145E-02 0.524E+01 0.174E+01 0.992E+03 -.647E+01 -.464E+01 -.998E+03 0.118E+01 0.293E+01 0.618E+01 -.253E-03 0.217E-03 -.797E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.358E+02 0.219E+02 0.991E+01 -.655E-03 0.229E-04 -.167E-02 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.516E-02 0.583E-02 -.812E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.358E+02 0.219E+02 0.991E+01 -.655E-03 0.229E-04 -.167E-02 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.168E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.516E-02 0.583E-02 -.812E-02 -.147E+02 -.890E+02 -.859E+03 0.165E+02 0.999E+02 0.889E+03 -.184E+01 -.108E+02 -.304E+02 -.135E-02 0.505E-03 -.824E-03 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.128E+04 -.295E+01 0.423E+02 0.329E+02 0.201E-02 -.367E-02 -.847E-02 -.147E+02 -.890E+02 -.859E+03 0.165E+02 0.999E+02 0.889E+03 -.184E+01 -.108E+02 -.304E+02 -.135E-02 0.505E-03 -.824E-03 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.128E+04 -.295E+01 0.423E+02 0.329E+02 0.201E-02 -.367E-02 -.847E-02 0.691E+01 -.203E+03 0.341E+02 -.913E+01 0.243E+03 -.648E+02 0.222E+01 -.409E+02 0.307E+02 -.168E-02 0.711E-03 -.187E-02 0.605E+02 0.976E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.292E+02 0.224E-03 -.248E-02 -.278E-02 0.691E+01 -.203E+03 0.341E+02 -.913E+01 0.243E+03 -.648E+02 0.222E+01 -.409E+02 0.307E+02 -.168E-02 0.711E-03 -.187E-02 0.605E+02 0.976E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.292E+02 0.224E-03 -.248E-02 -.278E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.883E-03 0.897E-03 -.164E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.712E+01 0.409E-02 0.107E-02 -.701E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.883E-03 0.897E-03 -.164E-02 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.712E+01 0.409E-02 0.107E-02 -.701E-02 -.489E+01 -.162E+02 0.195E+03 -.104E+02 0.101E+02 -.230E+03 0.153E+02 0.611E+01 0.347E+02 0.247E-02 -.594E-04 -.642E-02 0.158E+02 0.302E+02 0.595E+03 -.684E+01 -.415E+02 -.568E+03 -.903E+01 0.113E+02 -.265E+02 0.225E-02 -.223E-02 -.939E-02 -.489E+01 -.162E+02 0.195E+03 -.104E+02 0.101E+02 -.230E+03 0.153E+02 0.611E+01 0.347E+02 0.247E-02 -.594E-04 -.642E-02 0.158E+02 0.302E+02 0.595E+03 -.684E+01 -.415E+02 -.568E+03 -.903E+01 0.113E+02 -.265E+02 0.225E-02 -.223E-02 -.939E-02 -.377E+02 0.404E+02 0.940E+02 0.735E+02 -.500E+02 -.746E+02 -.358E+02 0.960E+01 -.194E+02 0.498E-03 -.559E-02 -.449E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.614E+02 -.719E+03 0.227E+02 -.703E+01 -.118E+02 0.240E-02 0.157E-02 -.788E-02 -.377E+02 0.404E+02 0.940E+02 0.735E+02 -.500E+02 -.746E+02 -.358E+02 0.960E+01 -.194E+02 0.498E-03 -.559E-02 -.449E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.614E+02 -.719E+03 0.227E+02 -.703E+01 -.118E+02 0.240E-02 0.157E-02 -.788E-02 0.556E+02 -.293E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.529E-02 0.167E-02 -.518E-02 -.580E+02 -.905E+01 0.520E+03 0.444E+02 -.402E+01 -.494E+03 0.136E+02 0.131E+02 -.266E+02 0.389E-03 0.402E-03 -.743E-02 0.556E+02 -.293E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.529E-02 0.167E-02 -.518E-02 -.580E+02 -.905E+01 0.520E+03 0.444E+02 -.402E+01 -.494E+03 0.136E+02 0.131E+02 -.266E+02 0.389E-03 0.402E-03 -.743E-02 0.320E+01 -.712E+01 -.756E+03 -.209E+02 0.864E+01 0.784E+03 0.177E+02 -.151E+01 -.282E+02 0.224E-03 0.248E-02 0.149E-03 0.318E+02 0.756E+01 -.108E+04 -.524E+02 0.895E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.282E-02 -.182E-02 -.173E-02 0.320E+01 -.712E+01 -.756E+03 -.209E+02 0.864E+01 0.784E+03 0.177E+02 -.151E+01 -.282E+02 0.224E-03 0.248E-02 0.149E-03 0.318E+02 0.756E+01 -.108E+04 -.524E+02 0.895E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.282E-02 -.182E-02 -.173E-02 0.244E+01 0.590E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.266E+01 -.268E+02 -.381E-02 -.139E-02 -.129E-02 -.335E+02 0.102E+02 -.108E+04 0.558E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.268E+02 -.300E-02 0.186E-02 -.708E-03 0.244E+01 0.590E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.266E+01 -.268E+02 -.381E-02 -.139E-02 -.129E-02 -.335E+02 0.102E+02 -.108E+04 0.558E+02 0.684E+01 0.110E+04 -.223E+02 -.171E+02 -.268E+02 -.300E-02 0.186E-02 -.708E-03 -.307E+02 -.325E+02 -.110E+04 0.563E+02 0.373E+02 0.107E+04 -.256E+02 -.476E+01 0.332E+02 -.280E-02 0.222E-02 -.147E-02 0.604E+01 -.958E+01 -.394E+03 -.480E+01 0.252E+02 0.419E+03 -.123E+01 -.156E+02 -.245E+02 -.480E-02 0.104E-02 -.213E-02 -.307E+02 -.325E+02 -.110E+04 0.563E+02 0.373E+02 0.107E+04 -.256E+02 -.476E+01 0.332E+02 -.280E-02 0.222E-02 -.147E-02 0.604E+01 -.958E+01 -.394E+03 -.480E+01 0.252E+02 0.419E+03 -.123E+01 -.156E+02 -.245E+02 -.480E-02 0.104E-02 -.213E-02 0.958E+01 -.533E+02 -.245E+02 -.113E+02 0.597E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.358E-04 0.114E-03 -.590E-03 0.134E+01 0.121E+02 0.174E+03 0.408E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.132E-03 -.120E-03 -.176E-02 0.958E+01 -.533E+02 -.245E+02 -.113E+02 0.597E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.358E-04 0.114E-03 -.590E-03 0.134E+01 0.121E+02 0.174E+03 0.408E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.132E-03 -.120E-03 -.176E-02 -.499E+02 0.311E+02 -.392E+01 0.561E+02 -.355E+02 0.719E+01 -.620E+01 0.444E+01 -.324E+01 -.778E-04 0.284E-04 -.834E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.286E+02 -.137E+03 0.538E+01 -.505E+01 0.220E+01 -.680E-04 -.922E-04 -.161E-02 -.499E+02 0.311E+02 -.392E+01 0.561E+02 -.355E+02 0.719E+01 -.620E+01 0.444E+01 -.324E+01 -.778E-04 0.284E-04 -.834E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.286E+02 -.137E+03 0.538E+01 -.505E+01 0.220E+01 -.680E-04 -.922E-04 -.161E-02 0.564E+02 0.510E+02 0.564E+02 -.625E+02 -.560E+02 -.591E+02 0.606E+01 0.502E+01 0.280E+01 0.349E-03 0.112E-04 -.901E-03 -.346E+02 -.241E+02 0.113E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.386E+01 -.276E+00 -.126E-03 -.386E-04 -.141E-02 0.564E+02 0.510E+02 0.564E+02 -.625E+02 -.560E+02 -.591E+02 0.606E+01 0.502E+01 0.280E+01 0.349E-03 0.112E-04 -.901E-03 -.346E+02 -.241E+02 0.113E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.386E+01 -.276E+00 -.126E-03 -.386E-04 -.141E-02 0.251E+02 -.581E+02 0.226E+02 -.281E+02 0.654E+02 -.232E+02 0.290E+01 -.732E+01 0.630E+00 0.173E-03 -.210E-03 -.936E-03 -.882E+01 0.222E+02 0.190E+03 0.942E+01 -.277E+02 -.195E+03 -.590E+00 0.545E+01 0.476E+01 0.104E-03 0.176E-03 -.143E-02 0.251E+02 -.581E+02 0.226E+02 -.281E+02 0.654E+02 -.232E+02 0.290E+01 -.732E+01 0.630E+00 0.173E-03 -.210E-03 -.936E-03 -.882E+01 0.222E+02 0.190E+03 0.942E+01 -.277E+02 -.195E+03 -.590E+00 0.545E+01 0.476E+01 0.104E-03 0.176E-03 -.143E-02 -.680E+02 -.196E+02 0.743E+02 0.752E+02 0.210E+02 -.774E+02 -.722E+01 -.146E+01 0.312E+01 -.132E-03 0.443E-04 -.121E-02 0.126E+01 -.238E+01 0.162E+03 -.466E+01 0.293E+01 -.167E+03 0.341E+01 -.532E+00 0.471E+01 0.373E-03 -.369E-04 -.113E-02 -.680E+02 -.196E+02 0.743E+02 0.752E+02 0.210E+02 -.774E+02 -.722E+01 -.146E+01 0.312E+01 -.132E-03 0.443E-04 -.121E-02 0.126E+01 -.238E+01 0.162E+03 -.466E+01 0.293E+01 -.167E+03 0.341E+01 -.532E+00 0.471E+01 0.373E-03 -.369E-04 -.113E-02 0.296E+02 0.261E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.378E+01 0.380E+01 -.206E-04 -.120E-03 -.149E-02 -.599E+02 -.337E+02 0.114E+03 0.667E+02 0.377E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 -.275E-03 -.154E-03 -.142E-02 0.296E+02 0.261E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.378E+01 0.380E+01 -.206E-04 -.120E-03 -.149E-02 -.599E+02 -.337E+02 0.114E+03 0.667E+02 0.377E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 -.275E-03 -.154E-03 -.142E-02 0.312E+01 -.209E+02 -.402E+02 -.431E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.568E+01 -.179E-04 -.348E-04 -.852E-04 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.308E+00 0.720E+01 0.243E+01 0.808E-04 -.689E-04 -.920E-04 0.312E+01 -.209E+02 -.402E+02 -.431E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.568E+01 -.179E-04 -.348E-04 -.852E-04 0.157E+02 0.628E+02 -.149E+03 -.160E+02 -.700E+02 0.147E+03 0.308E+00 0.720E+01 0.243E+01 0.808E-04 -.689E-04 -.920E-04 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.102E+03 -.622E+01 0.396E+01 0.140E+01 -.147E-03 0.160E-03 -.205E-03 -.511E+02 -.197E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.166E-03 -.486E-04 -.246E-03 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.102E+03 -.622E+01 0.396E+01 0.140E+01 -.147E-03 0.160E-03 -.205E-03 -.511E+02 -.197E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.166E-03 -.486E-04 -.246E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 0.728E-04 -.748E-04 -.202E-03 0.526E+02 -.181E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 0.178E-03 -.608E-04 -.115E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 0.728E-04 -.748E-04 -.202E-03 0.526E+02 -.181E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 0.178E-03 -.608E-04 -.115E-03 -.326E+01 -.137E+02 -.488E+02 0.436E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.228E-04 -.737E-04 -.320E-03 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.401E-01 0.742E+01 0.215E+01 -.272E-03 0.275E-04 -.187E-03 -.326E+01 -.137E+02 -.488E+02 0.436E+01 0.175E+02 0.436E+02 -.113E+01 -.378E+01 0.520E+01 0.228E-04 -.737E-04 -.320E-03 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.401E-01 0.742E+01 0.215E+01 -.272E-03 0.275E-04 -.187E-03 0.599E+02 -.546E+02 -.210E+03 -.660E+02 0.601E+02 0.212E+03 0.608E+01 -.545E+01 -.216E+01 -.868E-05 -.980E-04 0.148E-03 0.386E+02 0.112E+02 -.389E+01 -.452E+02 -.129E+02 -.171E+00 0.665E+01 0.164E+01 0.402E+01 -.850E-04 0.948E-04 -.179E-03 0.599E+02 -.546E+02 -.210E+03 -.660E+02 0.601E+02 0.212E+03 0.608E+01 -.545E+01 -.216E+01 -.868E-05 -.980E-04 0.148E-03 0.386E+02 0.112E+02 -.389E+01 -.452E+02 -.129E+02 -.171E+00 0.665E+01 0.164E+01 0.402E+01 -.850E-04 0.948E-04 -.179E-03 -.108E+02 0.532E+02 -.246E+03 0.119E+02 -.589E+02 0.252E+03 -.110E+01 0.575E+01 -.609E+01 0.663E-04 0.765E-05 0.276E-03 -.332E+02 0.223E+02 -.636E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 -.522E-04 0.250E-04 -.325E-03 -.108E+02 0.532E+02 -.246E+03 0.119E+02 -.589E+02 0.252E+03 -.110E+01 0.575E+01 -.609E+01 0.663E-04 0.765E-05 0.276E-03 -.332E+02 0.223E+02 -.636E+01 0.395E+02 -.250E+02 0.247E+01 -.634E+01 0.271E+01 0.385E+01 -.522E-04 0.250E-04 -.325E-03 ----------------------------------------------------------------------------------------------- -.149E+01 0.366E+02 0.151E+03 -.107E-12 0.348E-12 0.949E-12 0.151E+01 -.366E+02 -.151E+03 -.106E-01 0.535E-02 -.218E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22272 -0.12204 15.13558 -0.012943 -0.003762 0.007103 3.38252 4.82826 15.13558 -0.012943 -0.003762 0.007103 6.95049 9.13751 21.22726 -0.008591 -0.006776 -0.003953 3.34526 4.18722 21.22726 -0.008591 -0.006776 -0.003953 3.25203 8.19386 19.00957 -0.015570 0.038318 0.006810 3.81612 1.51158 12.62267 -0.036292 0.034052 0.059025 6.85726 3.24356 19.00957 -0.015570 0.038318 0.006810 0.21088 6.46187 12.62267 -0.036292 0.034052 0.059025 0.89128 2.45598 18.78851 0.011730 -0.018124 -0.008375 6.31946 7.39674 12.30453 0.072494 -0.045984 0.004182 4.49651 7.40628 18.78851 0.011730 -0.018124 -0.008375 2.71423 2.44644 12.30453 0.072494 -0.045984 0.004182 3.33532 8.74451 20.48031 -0.011986 -0.003166 -0.010035 3.89972 0.35232 11.76991 0.012051 0.002959 -0.014540 6.94056 3.79421 20.48031 -0.011986 -0.003166 -0.010035 0.29449 5.30261 11.76991 0.012051 0.002959 -0.014540 3.11878 9.33926 18.13818 -0.005164 -0.013553 0.007395 3.57229 0.99159 14.09622 0.019326 0.032630 -0.036674 6.72402 4.38897 18.13818 -0.005164 -0.013553 0.007395 -0.03294 5.94188 14.09622 0.019326 0.032630 -0.036674 2.08910 7.27602 18.95661 -0.003656 0.002691 -0.004036 5.11770 2.28000 12.69881 -0.041575 -0.015628 -0.017028 5.69434 2.32572 18.95661 -0.003656 0.002691 -0.004036 1.51246 7.23030 12.69881 -0.041575 -0.015628 -0.017028 1.12538 0.60474 16.57425 -0.013754 0.025116 0.002950 5.42714 8.79331 14.20678 -0.000694 0.016467 0.012609 4.73062 5.55504 16.57425 -0.013754 0.025116 0.002950 1.82190 3.84301 14.20678 -0.000694 0.016467 0.012609 1.84933 5.17431 16.63254 0.018380 0.005153 0.001155 4.89724 4.59615 13.88979 -0.002680 -0.019387 -0.019351 5.45457 0.22401 16.63254 0.018380 0.005153 0.001155 1.29200 9.54645 13.88979 -0.002680 -0.019387 -0.019351 0.52554 7.71050 15.88125 -0.018310 -0.035896 -0.036861 6.71181 1.88889 14.63357 0.021449 -0.012633 0.033766 4.13077 2.76020 15.88125 -0.018310 -0.035896 -0.036861 3.10657 6.83919 14.63357 0.021449 -0.012633 0.033766 1.27401 0.58557 20.65330 -0.018425 0.002897 0.002193 1.25773 7.88747 21.99863 -0.003441 -0.010746 -0.004173 4.87924 5.53586 20.65330 -0.018425 0.002897 0.002193 4.86296 2.93717 21.99863 -0.003441 -0.010746 -0.004173 1.77268 5.50649 20.77727 -0.000333 0.004364 -0.017086 1.84455 2.91290 21.97862 0.012228 -0.028593 0.005790 5.37792 0.55619 20.77727 -0.000333 0.004364 -0.017086 5.44979 7.86320 21.97862 0.012228 -0.028593 0.005790 3.44094 5.11317 23.15806 0.001379 -0.004783 0.002484 3.31155 3.37847 19.39889 0.010528 0.003358 0.005143 7.04617 0.16288 23.15806 0.001379 -0.004783 0.002484 6.91679 8.32877 19.39889 0.010528 0.003358 0.005143 0.93794 1.34076 17.18378 0.002407 -0.008051 -0.008915 5.75491 8.26140 13.37003 0.010156 -0.012395 -0.002669 4.54317 6.29105 17.18378 0.002407 -0.008051 -0.008915 2.14967 3.31111 13.37003 0.010156 -0.012395 -0.002669 1.85369 0.09348 16.97584 0.010861 -0.007184 0.008360 4.73968 9.44716 13.91345 0.003845 -0.003348 0.005159 5.45892 5.04378 16.97584 0.010861 -0.007184 0.008360 1.13444 4.49687 13.91345 0.003845 -0.003348 0.005159 1.13012 4.60357 16.30341 -0.007431 -0.013815 -0.004952 5.74809 5.12453 13.92073 0.012486 0.006493 -0.001257 4.73535 9.55387 16.30341 -0.007431 -0.013815 -0.004952 2.14286 0.17424 13.92073 0.012486 0.006493 -0.001257 1.47043 6.08357 16.54280 0.004914 -0.008493 0.002113 4.99265 3.83656 13.24220 0.000888 0.013427 0.012780 5.07566 1.13327 16.54280 0.004914 -0.008493 0.002113 1.38742 8.78686 13.24220 0.000888 0.013427 0.012780 1.41499 7.88599 15.49383 0.014048 0.003948 0.001692 6.10687 1.99513 13.79529 -0.006374 0.004189 -0.016005 5.02023 2.93569 15.49383 0.014048 0.003948 0.001692 2.50164 6.94542 13.79529 -0.006374 0.004189 -0.016005 0.16922 7.02712 15.17446 0.013452 0.025640 0.028279 0.33150 2.37227 14.42398 0.001489 0.000948 0.001446 3.77445 2.07683 15.17446 0.013452 0.025640 0.028279 3.93674 7.32257 14.42398 0.001489 0.000948 0.001446 1.11495 1.17753 19.85517 0.003420 0.003006 -0.002385 1.22563 6.94931 21.66872 -0.006573 0.007292 -0.001184 4.72018 6.12783 19.85517 0.003420 0.003006 -0.002385 4.83087 1.99902 21.66872 -0.006573 0.007292 -0.001184 2.09626 0.05937 20.45458 0.008386 -0.006258 -0.000708 2.09823 8.20402 21.56194 0.002737 -0.000624 0.004313 5.70149 5.00967 20.45458 0.008386 -0.006258 -0.000708 5.70347 3.25372 21.56194 0.002737 -0.000624 0.004313 0.96331 4.96264 20.55450 -0.002535 0.000862 -0.001496 0.99693 3.21817 21.56032 -0.018405 0.004925 -0.008949 4.56855 0.01234 20.55450 -0.002535 0.000862 -0.001496 4.60216 8.16846 21.56032 -0.018405 0.004925 -0.008949 1.94110 6.10281 19.96414 -0.005953 -0.002969 0.011412 1.84548 1.96396 21.68872 0.006136 0.018794 0.013415 5.54633 1.15252 19.96414 -0.005953 -0.002969 0.011412 5.45071 6.91426 21.68872 0.006136 0.018794 0.013415 2.73336 5.72300 23.42826 -0.003840 0.010131 -0.004931 2.49053 3.16548 18.89621 -0.011703 0.004363 -0.005879 6.33859 0.77270 23.42826 -0.003840 0.010131 -0.004931 6.09576 8.11577 18.89621 -0.011703 0.004363 -0.005879 -0.06209 -0.48838 23.87340 -0.015295 0.008839 -0.004547 0.49434 7.98430 18.91364 -0.003269 0.001305 -0.003585 3.54314 4.46192 23.87340 -0.015295 0.008839 -0.004547 4.09957 3.03401 18.91364 -0.003269 0.001305 -0.003585 ----------------------------------------------------------------------------------- total drift: 0.010725 -0.001092 -0.001999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7795753296 eV energy without entropy= -504.7795753292 energy(sigma->0) = -504.77957533 d Force = 0.3285197E-03[-0.143E-03, 0.800E-03] d Energy = 0.3235233E-03 0.500E-05 d Force =-0.6234294E+01[-0.623E+01,-0.624E+01] d Ewald =-0.6234292E+01-0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1260233E-03 (-0.2530465E-02) number of electron 320.0000006 magnetization augmentation part 24.2907349 magnetization free energy = -0.499466356541E+03 energy without entropy= -0.499466356540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5060465E-04 (-0.5340792E-04) number of electron 320.0000006 magnetization augmentation part 24.2907733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.499466407145E+03 energy without entropy= -0.499466407145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2054177E-05 (-0.9588347E-06) number of electron 320.0000006 magnetization augmentation part 24.2907733 magnetization free energy = -0.499466405091E+03 energy without entropy= -0.499466405091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6395 2 -41.6395 3 -44.5999 4 -44.5999 5-100.0705 6 -96.0330 7-100.0705 8 -96.0330 9 -79.8438 10 -75.6938 11 -79.8438 12 -75.6938 13 -80.1661 14 -75.3079 15 -80.1661 16 -75.3079 17 -79.3995 18 -76.1686 19 -79.3995 20 -76.1686 21 -79.7553 22 -75.9396 23 -79.7553 24 -75.9396 25 -78.5524 26 -77.0833 27 -78.5524 28 -77.0833 29 -78.3986 30 -76.6527 31 -78.3986 32 -76.6527 33 -77.5379 34 -77.2884 35 -77.5379 36 -77.2884 37 -80.7480 38 -80.7305 39 -80.7480 40 -80.7305 41 -80.6955 42 -80.5388 43 -80.6955 44 -80.5388 45 -81.6511 46 -79.8869 47 -81.6511 48 -79.8869 49 -42.4834 50 -39.3844 51 -42.4834 52 -39.3844 53 -42.3341 54 -40.5017 55 -42.3341 56 -40.5017 57 -42.2853 58 -39.8332 59 -42.2853 60 -39.8332 61 -41.8393 62 -39.7621 63 -41.8393 64 -39.7621 65 -41.3696 66 -39.7261 67 -41.3696 68 -39.7261 69 -39.9889 70 -41.0096 71 -39.9889 72 -41.0096 73 -43.7527 74 -44.1685 75 -43.7527 76 -44.1685 77 -44.1073 78 -44.1194 79 -44.1073 80 -44.1194 81 -44.0195 82 -44.0813 83 -44.0195 84 -44.0813 85 -43.4369 86 -44.0058 87 -43.4369 88 -44.0058 89 -45.5124 90 -43.2791 91 -45.5124 92 -43.2791 93 -45.4706 94 -43.2327 95 -45.4706 96 -43.2327 E-fermi : -1.7153 XC(G=0): -4.2272 alpha+bet : -3.1374 Fermi energy: -1.7152915820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5179 2.00000 2 -28.4999 2.00000 3 -26.3535 2.00000 4 -26.3444 2.00000 5 -25.7121 2.00000 6 -25.6169 2.00000 7 -25.5155 2.00000 8 -25.4331 2.00000 9 -25.4028 2.00000 10 -25.1755 2.00000 11 -25.0499 2.00000 12 -25.0038 2.00000 13 -24.6109 2.00000 14 -24.6033 2.00000 15 -24.4248 2.00000 16 -24.4025 2.00000 17 -24.3828 2.00000 18 -24.3619 2.00000 19 -24.3149 2.00000 20 -24.3030 2.00000 21 -24.1312 2.00000 22 -24.0278 2.00000 23 -23.3124 2.00000 24 -23.2890 2.00000 25 -23.1302 2.00000 26 -23.1289 2.00000 27 -22.1556 2.00000 28 -22.1546 2.00000 29 -21.8302 2.00000 30 -21.8227 2.00000 31 -21.6187 2.00000 32 -21.5357 2.00000 33 -21.3084 2.00000 34 -21.1976 2.00000 35 -20.3733 2.00000 36 -20.3166 2.00000 37 -20.2840 2.00000 38 -20.2521 2.00000 39 -20.0894 2.00000 40 -20.0111 2.00000 41 -14.8327 2.00000 42 -14.4361 2.00000 43 -14.2174 2.00000 44 -14.1946 2.00000 45 -13.8514 2.00000 46 -13.7248 2.00000 47 -13.4580 2.00000 48 -13.1218 2.00000 49 -12.9481 2.00000 50 -12.8356 2.00000 51 -12.8239 2.00000 52 -12.7965 2.00000 53 -12.5851 2.00000 54 -12.5535 2.00000 55 -12.0597 2.00000 56 -11.8476 2.00000 57 -11.7604 2.00000 58 -11.6249 2.00000 59 -11.5698 2.00000 60 -11.3288 2.00000 61 -11.2996 2.00000 62 -11.2146 2.00000 63 -11.0220 2.00000 64 -10.8323 2.00000 65 -10.8164 2.00000 66 -10.7227 2.00000 67 -10.6916 2.00000 68 -10.6834 2.00000 69 -10.5826 2.00000 70 -10.4578 2.00000 71 -10.3972 2.00000 72 -10.2180 2.00000 73 -10.1600 2.00000 74 -10.0495 2.00000 75 -10.0302 2.00000 76 -10.0118 2.00000 77 -9.9688 2.00000 78 -9.7754 2.00000 79 -9.7471 2.00000 80 -9.7382 2.00000 81 -9.7349 2.00000 82 -9.6109 2.00000 83 -9.5938 2.00000 84 -9.4830 2.00000 85 -9.1752 2.00000 86 -8.8744 2.00000 87 -8.7186 2.00000 88 -8.6848 2.00000 89 -8.4976 2.00000 90 -8.4823 2.00000 91 -8.4774 2.00000 92 -8.3509 2.00000 93 -8.3429 2.00000 94 -8.3114 2.00000 95 -8.2005 2.00000 96 -8.1512 2.00000 97 -8.0838 2.00000 98 -8.0774 2.00000 99 -7.9608 2.00000 100 -7.9604 2.00000 101 -7.8968 2.00000 102 -7.8898 2.00000 103 -7.8815 2.00000 104 -7.8333 2.00000 105 -7.8074 2.00000 106 -7.8021 2.00000 107 -7.7403 2.00000 108 -7.7323 2.00000 109 -7.7129 2.00000 110 -7.5074 2.00000 111 -7.5003 2.00000 112 -7.4641 2.00000 113 -7.4353 2.00000 114 -7.3114 2.00000 115 -7.1332 2.00000 116 -6.9331 2.00000 117 -6.8022 2.00000 118 -6.7786 2.00000 119 -6.7600 2.00000 120 -6.7114 2.00000 121 -6.7014 2.00000 122 -6.6686 2.00000 123 -6.4842 2.00000 124 -6.4821 2.00000 125 -6.3325 2.00000 126 -6.3204 2.00000 127 -6.2255 2.00000 128 -6.2177 2.00000 129 -6.1699 2.00000 130 -6.0457 2.00000 131 -6.0307 2.00000 132 -5.9706 2.00000 133 -5.3806 2.00000 134 -5.3075 2.00000 135 -5.3047 2.00000 136 -5.1930 2.00000 137 -5.0234 2.00000 138 -4.9598 2.00000 139 -4.8410 2.00000 140 -4.7598 2.00000 141 -4.5005 2.00000 142 -4.4790 2.00000 143 -4.4198 2.00000 144 -4.2789 2.00000 145 -4.2622 2.00000 146 -4.1450 2.00000 147 -3.9293 2.00000 148 -3.9036 2.00000 149 -3.8085 2.00000 150 -3.7957 2.00000 151 -3.6991 2.00000 152 -3.6742 2.00000 153 -3.5679 2.00000 154 -3.4278 2.00000 155 -2.4646 2.00000 156 -2.4023 2.00000 157 -2.2541 2.00000 158 -2.1508 2.00000 159 -1.9519 2.00000 160 -1.9256 2.00000 161 -1.5073 0.00000 162 -0.2988 0.00000 163 0.0011 0.00000 164 0.3630 0.00000 165 1.0479 0.00000 166 1.2586 0.00000 167 1.5095 0.00000 168 1.8556 0.00000 169 1.9698 0.00000 170 1.9798 0.00000 171 1.9994 0.00000 172 2.2379 0.00000 173 2.4631 0.00000 174 2.5229 0.00000 175 2.6944 0.00000 176 2.7798 0.00000 177 2.8683 0.00000 178 2.9630 0.00000 179 2.9987 0.00000 180 3.0167 0.00000 181 3.0214 0.00000 182 3.1791 0.00000 183 3.1973 0.00000 184 3.2873 0.00000 185 3.3715 0.00000 186 3.4934 0.00000 187 3.5739 0.00000 188 3.7630 0.00000 189 3.7762 0.00000 190 3.7912 0.00000 191 3.8144 0.00000 192 3.9542 0.00000 193 4.1295 0.00000 194 4.1405 0.00000 195 4.1539 0.00000 196 4.2213 0.00000 197 4.2999 0.00000 198 4.4799 0.00000 199 4.5374 0.00000 200 4.6361 0.00000 201 4.7216 0.00000 202 4.9671 0.00000 203 4.9825 0.00000 204 5.0480 0.00000 205 5.1778 0.00000 206 5.2412 0.00000 207 5.2957 0.00000 208 5.2983 0.00000 209 5.3505 0.00000 210 5.3570 0.00000 211 5.4875 0.00000 212 5.5063 0.00000 213 5.5701 0.00000 214 5.5911 0.00000 215 5.6525 0.00000 216 5.6722 0.00000 217 5.7403 0.00000 218 5.7934 0.00000 219 5.8270 0.00000 220 5.8822 0.00000 221 5.8965 0.00000 222 5.9695 0.00000 223 5.9864 0.00000 224 6.0645 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5112 2.00000 2 -28.5022 2.00000 3 -26.3508 2.00000 4 -26.3463 2.00000 5 -25.6936 2.00000 6 -25.6481 2.00000 7 -25.4912 2.00000 8 -25.4519 2.00000 9 -25.3573 2.00000 10 -25.2442 2.00000 11 -25.0431 2.00000 12 -25.0211 2.00000 13 -24.6678 2.00000 14 -24.6551 2.00000 15 -24.4243 2.00000 16 -24.4182 2.00000 17 -24.4103 2.00000 18 -24.4071 2.00000 19 -24.2046 2.00000 20 -24.1742 2.00000 21 -24.1091 2.00000 22 -24.0329 2.00000 23 -23.3076 2.00000 24 -23.2958 2.00000 25 -23.1300 2.00000 26 -23.1293 2.00000 27 -22.1522 2.00000 28 -22.1513 2.00000 29 -21.8584 2.00000 30 -21.8577 2.00000 31 -21.5743 2.00000 32 -21.5323 2.00000 33 -21.2723 2.00000 34 -21.2200 2.00000 35 -20.3540 2.00000 36 -20.3209 2.00000 37 -20.2904 2.00000 38 -20.2789 2.00000 39 -20.0635 2.00000 40 -20.0247 2.00000 41 -14.8067 2.00000 42 -14.6303 2.00000 43 -14.2121 2.00000 44 -14.2002 2.00000 45 -13.8563 2.00000 46 -13.7773 2.00000 47 -13.3137 2.00000 48 -13.2567 2.00000 49 -13.0747 2.00000 50 -13.0138 2.00000 51 -12.7672 2.00000 52 -12.7367 2.00000 53 -12.5573 2.00000 54 -12.4927 2.00000 55 -11.9727 2.00000 56 -11.9200 2.00000 57 -11.5893 2.00000 58 -11.5151 2.00000 59 -11.4766 2.00000 60 -11.2776 2.00000 61 -11.2490 2.00000 62 -11.2190 2.00000 63 -10.9723 2.00000 64 -10.8545 2.00000 65 -10.8191 2.00000 66 -10.7712 2.00000 67 -10.7184 2.00000 68 -10.6369 2.00000 69 -10.5678 2.00000 70 -10.4744 2.00000 71 -10.2796 2.00000 72 -10.2064 2.00000 73 -10.1033 2.00000 74 -10.0633 2.00000 75 -10.0275 2.00000 76 -9.9878 2.00000 77 -9.9609 2.00000 78 -9.9582 2.00000 79 -9.7690 2.00000 80 -9.7538 2.00000 81 -9.6804 2.00000 82 -9.5740 2.00000 83 -9.5583 2.00000 84 -9.4596 2.00000 85 -9.1235 2.00000 86 -8.8811 2.00000 87 -8.8038 2.00000 88 -8.7042 2.00000 89 -8.5658 2.00000 90 -8.5428 2.00000 91 -8.3882 2.00000 92 -8.3588 2.00000 93 -8.3085 2.00000 94 -8.2750 2.00000 95 -8.1962 2.00000 96 -8.1192 2.00000 97 -8.0898 2.00000 98 -8.0799 2.00000 99 -8.0467 2.00000 100 -8.0245 2.00000 101 -8.0008 2.00000 102 -7.9631 2.00000 103 -7.9215 2.00000 104 -7.8182 2.00000 105 -7.8022 2.00000 106 -7.7490 2.00000 107 -7.7347 2.00000 108 -7.6935 2.00000 109 -7.6443 2.00000 110 -7.5290 2.00000 111 -7.4824 2.00000 112 -7.4769 2.00000 113 -7.4398 2.00000 114 -7.4289 2.00000 115 -7.0703 2.00000 116 -7.0265 2.00000 117 -6.8277 2.00000 118 -6.8154 2.00000 119 -6.7255 2.00000 120 -6.7057 2.00000 121 -6.6761 2.00000 122 -6.6281 2.00000 123 -6.4144 2.00000 124 -6.4018 2.00000 125 -6.3399 2.00000 126 -6.3266 2.00000 127 -6.2826 2.00000 128 -6.1924 2.00000 129 -6.1685 2.00000 130 -6.1588 2.00000 131 -6.0848 2.00000 132 -6.0619 2.00000 133 -5.3817 2.00000 134 -5.3488 2.00000 135 -5.2927 2.00000 136 -5.2061 2.00000 137 -4.9987 2.00000 138 -4.9620 2.00000 139 -4.8246 2.00000 140 -4.7915 2.00000 141 -4.4961 2.00000 142 -4.4935 2.00000 143 -4.3612 2.00000 144 -4.3063 2.00000 145 -4.2674 2.00000 146 -4.2214 2.00000 147 -3.9424 2.00000 148 -3.9358 2.00000 149 -3.7812 2.00000 150 -3.7706 2.00000 151 -3.6989 2.00000 152 -3.6960 2.00000 153 -3.5217 2.00000 154 -3.4524 2.00000 155 -2.4351 2.00000 156 -2.4056 2.00000 157 -2.2245 2.00000 158 -2.1734 2.00000 159 -1.9526 2.00000 160 -1.9403 2.00000 161 -1.1609 0.00000 162 -0.4508 0.00000 163 0.3473 0.00000 164 0.4381 0.00000 165 0.7656 0.00000 166 1.1659 0.00000 167 1.5223 0.00000 168 1.6267 0.00000 169 1.8041 0.00000 170 1.8682 0.00000 171 2.1933 0.00000 172 2.3568 0.00000 173 2.4710 0.00000 174 2.4922 0.00000 175 2.5999 0.00000 176 2.7416 0.00000 177 2.7804 0.00000 178 2.9287 0.00000 179 3.0802 0.00000 180 3.0974 0.00000 181 3.1453 0.00000 182 3.1684 0.00000 183 3.3113 0.00000 184 3.3859 0.00000 185 3.3901 0.00000 186 3.4970 0.00000 187 3.5406 0.00000 188 3.7121 0.00000 189 3.7845 0.00000 190 3.8470 0.00000 191 3.9057 0.00000 192 4.0552 0.00000 193 4.1989 0.00000 194 4.2444 0.00000 195 4.3034 0.00000 196 4.3733 0.00000 197 4.4739 0.00000 198 4.5256 0.00000 199 4.6380 0.00000 200 4.6543 0.00000 201 4.8239 0.00000 202 4.8263 0.00000 203 4.8949 0.00000 204 4.9982 0.00000 205 5.0218 0.00000 206 5.1302 0.00000 207 5.1649 0.00000 208 5.2253 0.00000 209 5.3037 0.00000 210 5.4143 0.00000 211 5.4289 0.00000 212 5.5228 0.00000 213 5.5435 0.00000 214 5.5645 0.00000 215 5.6628 0.00000 216 5.6785 0.00000 217 5.7585 0.00000 218 5.7934 0.00000 219 5.8133 0.00000 220 5.8548 0.00000 221 5.9077 0.00000 222 5.9438 0.00000 223 6.0217 0.00000 224 6.0359 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5089 2.00000 2 -28.5089 2.00000 3 -26.3489 2.00000 4 -26.3489 2.00000 5 -25.6587 2.00000 6 -25.6587 2.00000 7 -25.5311 2.00000 8 -25.5311 2.00000 9 -25.2074 2.00000 10 -25.2074 2.00000 11 -25.0632 2.00000 12 -25.0632 2.00000 13 -24.6055 2.00000 14 -24.6055 2.00000 15 -24.4137 2.00000 16 -24.4137 2.00000 17 -24.3721 2.00000 18 -24.3721 2.00000 19 -24.3095 2.00000 20 -24.3095 2.00000 21 -24.0751 2.00000 22 -24.0751 2.00000 23 -23.3011 2.00000 24 -23.3011 2.00000 25 -23.1296 2.00000 26 -23.1296 2.00000 27 -22.1551 2.00000 28 -22.1551 2.00000 29 -21.8278 2.00000 30 -21.8278 2.00000 31 -21.5750 2.00000 32 -21.5750 2.00000 33 -21.2573 2.00000 34 -21.2573 2.00000 35 -20.3409 2.00000 36 -20.3409 2.00000 37 -20.2676 2.00000 38 -20.2676 2.00000 39 -20.0511 2.00000 40 -20.0511 2.00000 41 -14.6868 2.00000 42 -14.6868 2.00000 43 -14.2065 2.00000 44 -14.2065 2.00000 45 -13.6140 2.00000 46 -13.6140 2.00000 47 -13.4261 2.00000 48 -13.4261 2.00000 49 -12.8947 2.00000 50 -12.8947 2.00000 51 -12.8105 2.00000 52 -12.8105 2.00000 53 -12.6094 2.00000 54 -12.6094 2.00000 55 -11.9038 2.00000 56 -11.9038 2.00000 57 -11.6345 2.00000 58 -11.6345 2.00000 59 -11.4758 2.00000 60 -11.4758 2.00000 61 -11.2810 2.00000 62 -11.2810 2.00000 63 -10.9067 2.00000 64 -10.9067 2.00000 65 -10.7674 2.00000 66 -10.7674 2.00000 67 -10.7444 2.00000 68 -10.7444 2.00000 69 -10.5660 2.00000 70 -10.5660 2.00000 71 -10.2776 2.00000 72 -10.2776 2.00000 73 -10.0800 2.00000 74 -10.0800 2.00000 75 -10.0183 2.00000 76 -10.0183 2.00000 77 -9.8270 2.00000 78 -9.8270 2.00000 79 -9.7198 2.00000 80 -9.7198 2.00000 81 -9.6973 2.00000 82 -9.6973 2.00000 83 -9.5756 2.00000 84 -9.5756 2.00000 85 -8.9940 2.00000 86 -8.9940 2.00000 87 -8.6962 2.00000 88 -8.6962 2.00000 89 -8.5063 2.00000 90 -8.5063 2.00000 91 -8.4399 2.00000 92 -8.4399 2.00000 93 -8.3204 2.00000 94 -8.3204 2.00000 95 -8.1419 2.00000 96 -8.1419 2.00000 97 -8.0807 2.00000 98 -8.0807 2.00000 99 -8.0077 2.00000 100 -8.0077 2.00000 101 -7.9385 2.00000 102 -7.9385 2.00000 103 -7.8372 2.00000 104 -7.8372 2.00000 105 -7.7468 2.00000 106 -7.7468 2.00000 107 -7.7219 2.00000 108 -7.7219 2.00000 109 -7.5624 2.00000 110 -7.5624 2.00000 111 -7.4660 2.00000 112 -7.4660 2.00000 113 -7.4368 2.00000 114 -7.4368 2.00000 115 -7.0815 2.00000 116 -7.0815 2.00000 117 -6.8709 2.00000 118 -6.8709 2.00000 119 -6.6995 2.00000 120 -6.6995 2.00000 121 -6.6750 2.00000 122 -6.6750 2.00000 123 -6.4375 2.00000 124 -6.4375 2.00000 125 -6.3006 2.00000 126 -6.3006 2.00000 127 -6.1976 2.00000 128 -6.1976 2.00000 129 -6.1498 2.00000 130 -6.1498 2.00000 131 -6.0072 2.00000 132 -6.0072 2.00000 133 -5.3216 2.00000 134 -5.3216 2.00000 135 -5.2395 2.00000 136 -5.2395 2.00000 137 -5.0066 2.00000 138 -5.0066 2.00000 139 -4.7937 2.00000 140 -4.7937 2.00000 141 -4.4787 2.00000 142 -4.4787 2.00000 143 -4.3237 2.00000 144 -4.3237 2.00000 145 -4.2532 2.00000 146 -4.2532 2.00000 147 -3.9327 2.00000 148 -3.9327 2.00000 149 -3.7713 2.00000 150 -3.7713 2.00000 151 -3.7154 2.00000 152 -3.7154 2.00000 153 -3.4905 2.00000 154 -3.4905 2.00000 155 -2.4249 2.00000 156 -2.4249 2.00000 157 -2.2020 2.00000 158 -2.2020 2.00000 159 -1.9447 2.00000 160 -1.9447 2.00000 161 -1.0867 0.00000 162 -1.0867 0.00000 163 0.4147 0.00000 164 0.4147 0.00000 165 1.2349 0.00000 166 1.2349 0.00000 167 1.5848 0.00000 168 1.5848 0.00000 169 1.9010 0.00000 170 1.9010 0.00000 171 2.1661 0.00000 172 2.1661 0.00000 173 2.4823 0.00000 174 2.4823 0.00000 175 2.6596 0.00000 176 2.6596 0.00000 177 2.9139 0.00000 178 2.9139 0.00000 179 3.0258 0.00000 180 3.0258 0.00000 181 3.1193 0.00000 182 3.1193 0.00000 183 3.2436 0.00000 184 3.2436 0.00000 185 3.4200 0.00000 186 3.4200 0.00000 187 3.6074 0.00000 188 3.6074 0.00000 189 3.7627 0.00000 190 3.7627 0.00000 191 3.9469 0.00000 192 3.9469 0.00000 193 4.2921 0.00000 194 4.2921 0.00000 195 4.4178 0.00000 196 4.4178 0.00000 197 4.5056 0.00000 198 4.5056 0.00000 199 4.6146 0.00000 200 4.6146 0.00000 201 4.7766 0.00000 202 4.7766 0.00000 203 4.9525 0.00000 204 4.9525 0.00000 205 5.0155 0.00000 206 5.0155 0.00000 207 5.2014 0.00000 208 5.2014 0.00000 209 5.2239 0.00000 210 5.2239 0.00000 211 5.4505 0.00000 212 5.4505 0.00000 213 5.5462 0.00000 214 5.5462 0.00000 215 5.6315 0.00000 216 5.6315 0.00000 217 5.7052 0.00000 218 5.7052 0.00000 219 5.8413 0.00000 220 5.8413 0.00000 221 5.9265 0.00000 222 5.9265 0.00000 223 5.9759 0.00000 224 5.9759 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.5065 2.00000 3 -26.3496 2.00000 4 -26.3473 2.00000 5 -25.6545 2.00000 6 -25.6375 2.00000 7 -25.5561 2.00000 8 -25.5457 2.00000 9 -25.2060 2.00000 10 -25.1844 2.00000 11 -25.0849 2.00000 12 -25.0757 2.00000 13 -24.6719 2.00000 14 -24.6699 2.00000 15 -24.4212 2.00000 16 -24.4136 2.00000 17 -24.4121 2.00000 18 -24.4079 2.00000 19 -24.1914 2.00000 20 -24.1910 2.00000 21 -24.0675 2.00000 22 -24.0627 2.00000 23 -23.3085 2.00000 24 -23.2944 2.00000 25 -23.1312 2.00000 26 -23.1289 2.00000 27 -22.1536 2.00000 28 -22.1500 2.00000 29 -21.8664 2.00000 30 -21.8549 2.00000 31 -21.5626 2.00000 32 -21.5305 2.00000 33 -21.2775 2.00000 34 -21.2229 2.00000 35 -20.3538 2.00000 36 -20.3253 2.00000 37 -20.2846 2.00000 38 -20.2805 2.00000 39 -20.0689 2.00000 40 -20.0189 2.00000 41 -14.7598 2.00000 42 -14.7131 2.00000 43 -14.2151 2.00000 44 -14.1977 2.00000 45 -13.7259 2.00000 46 -13.7149 2.00000 47 -13.4060 2.00000 48 -13.3480 2.00000 49 -13.0742 2.00000 50 -13.0340 2.00000 51 -12.7983 2.00000 52 -12.7241 2.00000 53 -12.5389 2.00000 54 -12.5279 2.00000 55 -11.8543 2.00000 56 -11.7666 2.00000 57 -11.6749 2.00000 58 -11.6446 2.00000 59 -11.4381 2.00000 60 -11.3147 2.00000 61 -11.2925 2.00000 62 -11.1309 2.00000 63 -10.9679 2.00000 64 -10.8809 2.00000 65 -10.8087 2.00000 66 -10.7928 2.00000 67 -10.7366 2.00000 68 -10.6552 2.00000 69 -10.5936 2.00000 70 -10.4398 2.00000 71 -10.2278 2.00000 72 -10.2115 2.00000 73 -10.0727 2.00000 74 -10.0718 2.00000 75 -10.0224 2.00000 76 -9.9829 2.00000 77 -9.9695 2.00000 78 -9.9289 2.00000 79 -9.7298 2.00000 80 -9.6783 2.00000 81 -9.6756 2.00000 82 -9.6716 2.00000 83 -9.5516 2.00000 84 -9.5359 2.00000 85 -9.0734 2.00000 86 -9.0206 2.00000 87 -8.7468 2.00000 88 -8.7328 2.00000 89 -8.6117 2.00000 90 -8.5529 2.00000 91 -8.3892 2.00000 92 -8.3675 2.00000 93 -8.2832 2.00000 94 -8.2720 2.00000 95 -8.1586 2.00000 96 -8.1573 2.00000 97 -8.0987 2.00000 98 -8.0875 2.00000 99 -8.0395 2.00000 100 -8.0360 2.00000 101 -7.9744 2.00000 102 -7.9620 2.00000 103 -7.8740 2.00000 104 -7.8401 2.00000 105 -7.7647 2.00000 106 -7.7417 2.00000 107 -7.6572 2.00000 108 -7.6492 2.00000 109 -7.5806 2.00000 110 -7.5473 2.00000 111 -7.5440 2.00000 112 -7.4556 2.00000 113 -7.4362 2.00000 114 -7.3908 2.00000 115 -7.1699 2.00000 116 -7.0295 2.00000 117 -6.9738 2.00000 118 -6.7551 2.00000 119 -6.7266 2.00000 120 -6.7143 2.00000 121 -6.6643 2.00000 122 -6.6458 2.00000 123 -6.4608 2.00000 124 -6.3750 2.00000 125 -6.3451 2.00000 126 -6.2780 2.00000 127 -6.2577 2.00000 128 -6.2151 2.00000 129 -6.1709 2.00000 130 -6.1617 2.00000 131 -6.0754 2.00000 132 -6.0623 2.00000 133 -5.4068 2.00000 134 -5.3263 2.00000 135 -5.2823 2.00000 136 -5.1825 2.00000 137 -5.0072 2.00000 138 -4.9362 2.00000 139 -4.8339 2.00000 140 -4.8278 2.00000 141 -4.5299 2.00000 142 -4.4184 2.00000 143 -4.3833 2.00000 144 -4.3256 2.00000 145 -4.2470 2.00000 146 -4.2265 2.00000 147 -3.9433 2.00000 148 -3.9282 2.00000 149 -3.8249 2.00000 150 -3.7408 2.00000 151 -3.7085 2.00000 152 -3.7084 2.00000 153 -3.5017 2.00000 154 -3.4513 2.00000 155 -2.4443 2.00000 156 -2.4062 2.00000 157 -2.2327 2.00000 158 -2.1594 2.00000 159 -1.9526 2.00000 160 -1.9361 2.00000 161 -0.8965 0.00000 162 -0.7456 0.00000 163 0.2173 0.00000 164 0.3258 0.00000 165 0.9288 0.00000 166 1.0884 0.00000 167 1.5509 0.00000 168 1.6988 0.00000 169 2.0624 0.00000 170 2.1056 0.00000 171 2.1330 0.00000 172 2.3041 0.00000 173 2.4894 0.00000 174 2.5584 0.00000 175 2.6562 0.00000 176 2.6828 0.00000 177 2.8489 0.00000 178 2.9285 0.00000 179 3.0068 0.00000 180 3.1274 0.00000 181 3.1516 0.00000 182 3.1781 0.00000 183 3.2513 0.00000 184 3.2726 0.00000 185 3.3490 0.00000 186 3.4413 0.00000 187 3.6013 0.00000 188 3.6326 0.00000 189 3.7206 0.00000 190 3.7314 0.00000 191 3.9067 0.00000 192 3.9359 0.00000 193 4.1792 0.00000 194 4.1864 0.00000 195 4.3473 0.00000 196 4.4089 0.00000 197 4.5030 0.00000 198 4.5096 0.00000 199 4.6775 0.00000 200 4.7022 0.00000 201 4.8082 0.00000 202 4.8664 0.00000 203 4.8687 0.00000 204 4.9933 0.00000 205 5.0162 0.00000 206 5.0243 0.00000 207 5.0683 0.00000 208 5.2124 0.00000 209 5.2668 0.00000 210 5.3730 0.00000 211 5.4179 0.00000 212 5.5083 0.00000 213 5.6063 0.00000 214 5.6139 0.00000 215 5.6653 0.00000 216 5.6725 0.00000 217 5.7112 0.00000 218 5.7373 0.00000 219 5.7838 0.00000 220 5.8446 0.00000 221 5.8912 0.00000 222 5.8915 0.00000 223 5.9463 0.00000 224 6.0158 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289128 Edisp (eV): -5.31336 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78732.88622 79129.71960-85647.91137 -393.72851 386.90525 323.30694 Hartree 83512.41089 83849.71425-77888.73229 -200.51224 188.10566 187.77417 E(xc) -1470.69186 -1470.07056 -1473.75671 -0.93163 1.04148 0.87529 Local ************************159171.67128 557.59215 -535.50266 -484.19519 n-local -842.92254 -835.51721 -856.98481 -2.97335 0.82486 1.06159 augment 207.15668 208.81366 219.93976 2.34195 -2.56074 -1.64479 Kinetic 6068.72228 6079.22002 6265.63538 38.60342 -38.51952 -28.22019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71255 -6.44984 -5.83526 0.07816 -0.12521 -0.00913 ------------------------------------------------------------------------------------- Total 3.12895 0.81985 -3.23537 0.46994 0.16913 -1.05132 in kB 2.70092 0.70769 -2.79278 0.40565 0.14600 -0.90750 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 0.157E+01 0.145E+03 -.283E+01 -.105E+01 -.146E+03 -.610E+00 -.544E+00 0.151E+01 0.345E-04 0.413E-04 -.216E-02 0.343E+01 0.157E+01 0.145E+03 -.283E+01 -.105E+01 -.146E+03 -.610E+00 -.544E+00 0.151E+01 0.345E-04 0.413E-04 -.216E-02 -.130E+00 0.481E+00 -.279E+03 -.113E+00 -.112E+01 0.278E+03 0.239E+00 0.637E+00 0.107E+01 -.437E-04 0.347E-03 -.382E-03 -.130E+00 0.481E+00 -.279E+03 -.113E+00 -.112E+01 0.278E+03 0.239E+00 0.637E+00 0.107E+01 -.437E-04 0.347E-03 -.382E-03 -.924E+01 -.663E+01 -.289E+03 0.791E+01 0.817E+01 0.283E+03 0.130E+01 -.151E+01 0.593E+01 0.150E-02 0.437E-03 -.114E-02 0.526E+01 0.189E+01 0.992E+03 -.647E+01 -.477E+01 -.998E+03 0.118E+01 0.291E+01 0.618E+01 -.336E-02 -.757E-03 -.573E-02 -.924E+01 -.663E+01 -.289E+03 0.791E+01 0.817E+01 0.283E+03 0.130E+01 -.151E+01 0.593E+01 0.150E-02 0.437E-03 -.114E-02 0.526E+01 0.189E+01 0.992E+03 -.647E+01 -.477E+01 -.998E+03 0.118E+01 0.291E+01 0.618E+01 -.336E-02 -.757E-03 -.573E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.950E-03 0.239E-02 0.202E-03 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.133E-01 -.105E-03 -.777E-02 -.189E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.950E-03 0.239E-02 0.202E-03 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 -.133E-01 -.105E-03 -.777E-02 -.147E+02 -.890E+02 -.859E+03 0.165E+02 0.998E+02 0.889E+03 -.184E+01 -.108E+02 -.304E+02 0.668E-02 -.690E-03 -.170E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.295E+01 0.422E+02 0.329E+02 -.728E-02 0.110E-02 -.131E-03 -.147E+02 -.890E+02 -.859E+03 0.165E+02 0.998E+02 0.889E+03 -.184E+01 -.108E+02 -.304E+02 0.668E-02 -.690E-03 -.170E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.295E+01 0.422E+02 0.329E+02 -.728E-02 0.110E-02 -.131E-03 0.690E+01 -.203E+03 0.341E+02 -.913E+01 0.243E+03 -.648E+02 0.223E+01 -.409E+02 0.307E+02 0.497E-02 -.108E-03 -.291E-02 0.605E+02 0.976E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.292E+02 -.667E-02 -.239E-02 -.100E-01 0.690E+01 -.203E+03 0.341E+02 -.913E+01 0.243E+03 -.648E+02 0.223E+01 -.409E+02 0.307E+02 0.497E-02 -.108E-03 -.291E-02 0.605E+02 0.976E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.292E+02 -.667E-02 -.239E-02 -.100E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.101E-02 -.212E-02 0.495E-04 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.712E+01 -.293E-02 0.380E-03 -.735E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.101E-02 -.212E-02 0.495E-04 -.231E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.712E+01 -.293E-02 0.380E-03 -.735E-02 -.489E+01 -.162E+02 0.195E+03 -.104E+02 0.101E+02 -.230E+03 0.153E+02 0.610E+01 0.347E+02 -.528E-02 -.423E-02 -.290E-02 0.159E+02 0.302E+02 0.595E+03 -.686E+01 -.415E+02 -.568E+03 -.903E+01 0.113E+02 -.265E+02 -.556E-02 0.879E-03 -.891E-02 -.489E+01 -.162E+02 0.195E+03 -.104E+02 0.101E+02 -.230E+03 0.153E+02 0.610E+01 0.347E+02 -.528E-02 -.423E-02 -.290E-02 0.159E+02 0.302E+02 0.595E+03 -.686E+01 -.415E+02 -.568E+03 -.903E+01 0.113E+02 -.265E+02 -.556E-02 0.879E-03 -.891E-02 -.377E+02 0.404E+02 0.940E+02 0.735E+02 -.500E+02 -.746E+02 -.358E+02 0.960E+01 -.194E+02 -.276E-02 0.866E-02 -.530E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.614E+02 -.719E+03 0.227E+02 -.703E+01 -.118E+02 -.372E-02 0.273E-02 -.564E-02 -.377E+02 0.404E+02 0.940E+02 0.735E+02 -.500E+02 -.746E+02 -.358E+02 0.960E+01 -.194E+02 -.276E-02 0.866E-02 -.530E-02 0.448E+02 -.544E+02 0.731E+03 -.675E+02 0.614E+02 -.719E+03 0.227E+02 -.703E+01 -.118E+02 -.372E-02 0.273E-02 -.564E-02 0.556E+02 -.293E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 -.677E-02 0.259E-02 -.713E-02 -.580E+02 -.907E+01 0.520E+03 0.444E+02 -.398E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.532E-03 -.804E-04 -.129E-01 0.556E+02 -.293E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 -.677E-02 0.259E-02 -.713E-02 -.580E+02 -.907E+01 0.520E+03 0.444E+02 -.398E+01 -.494E+03 0.136E+02 0.130E+02 -.266E+02 -.532E-03 -.804E-04 -.129E-01 0.320E+01 -.710E+01 -.756E+03 -.208E+02 0.864E+01 0.784E+03 0.176E+02 -.152E+01 -.282E+02 -.252E-02 -.719E-02 -.421E-02 0.317E+02 0.755E+01 -.108E+04 -.524E+02 0.895E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 0.701E-02 0.243E-02 0.768E-03 0.320E+01 -.710E+01 -.756E+03 -.208E+02 0.864E+01 0.784E+03 0.176E+02 -.152E+01 -.282E+02 -.252E-02 -.719E-02 -.421E-02 0.317E+02 0.755E+01 -.108E+04 -.524E+02 0.895E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 0.701E-02 0.243E-02 0.768E-03 0.241E+01 0.593E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.267E+01 -.268E+02 0.968E-02 -.896E-03 0.222E-02 -.335E+02 0.102E+02 -.108E+04 0.558E+02 0.688E+01 0.110E+04 -.223E+02 -.171E+02 -.268E+02 0.210E-02 0.965E-03 -.127E-02 0.241E+01 0.593E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.267E+01 -.268E+02 0.968E-02 -.896E-03 0.222E-02 -.335E+02 0.102E+02 -.108E+04 0.558E+02 0.688E+01 0.110E+04 -.223E+02 -.171E+02 -.268E+02 0.210E-02 0.965E-03 -.127E-02 -.307E+02 -.325E+02 -.110E+04 0.563E+02 0.372E+02 0.107E+04 -.256E+02 -.473E+01 0.332E+02 0.261E-02 0.839E-03 0.115E-02 0.601E+01 -.959E+01 -.394E+03 -.478E+01 0.252E+02 0.419E+03 -.123E+01 -.156E+02 -.246E+02 0.581E-02 0.423E-03 0.521E-03 -.307E+02 -.325E+02 -.110E+04 0.563E+02 0.372E+02 0.107E+04 -.256E+02 -.473E+01 0.332E+02 0.261E-02 0.839E-03 0.115E-02 0.601E+01 -.959E+01 -.394E+03 -.478E+01 0.252E+02 0.419E+03 -.123E+01 -.156E+02 -.246E+02 0.581E-02 0.423E-03 0.521E-03 0.960E+01 -.533E+02 -.245E+02 -.113E+02 0.597E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.332E-03 -.201E-03 -.444E-03 0.135E+01 0.121E+02 0.174E+03 0.393E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.378E-03 -.352E-03 -.164E-02 0.960E+01 -.533E+02 -.245E+02 -.113E+02 0.597E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.332E-03 -.201E-03 -.444E-03 0.135E+01 0.121E+02 0.174E+03 0.393E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.378E-03 -.352E-03 -.164E-02 -.499E+02 0.311E+02 -.392E+01 0.561E+02 -.355E+02 0.719E+01 -.620E+01 0.444E+01 -.324E+01 -.268E-03 -.243E-03 -.517E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.220E+01 0.223E-04 -.413E-03 -.106E-02 -.499E+02 0.311E+02 -.392E+01 0.561E+02 -.355E+02 0.719E+01 -.620E+01 0.444E+01 -.324E+01 -.268E-03 -.243E-03 -.517E-03 0.408E+02 -.235E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.220E+01 0.223E-04 -.413E-03 -.106E-02 0.564E+02 0.510E+02 0.564E+02 -.624E+02 -.560E+02 -.592E+02 0.606E+01 0.502E+01 0.280E+01 -.406E-03 0.361E-03 -.910E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.386E+01 -.276E+00 -.787E-04 0.338E-03 -.117E-02 0.564E+02 0.510E+02 0.564E+02 -.624E+02 -.560E+02 -.592E+02 0.606E+01 0.502E+01 0.280E+01 -.406E-03 0.361E-03 -.910E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.606E+01 -.386E+01 -.276E+00 -.787E-04 0.338E-03 -.117E-02 0.252E+02 -.581E+02 0.226E+02 -.281E+02 0.654E+02 -.232E+02 0.290E+01 -.732E+01 0.628E+00 0.141E-03 -.138E-03 -.615E-03 -.883E+01 0.222E+02 0.190E+03 0.944E+01 -.277E+02 -.195E+03 -.591E+00 0.545E+01 0.476E+01 -.361E-03 0.209E-03 -.102E-02 0.252E+02 -.581E+02 0.226E+02 -.281E+02 0.654E+02 -.232E+02 0.290E+01 -.732E+01 0.628E+00 0.141E-03 -.138E-03 -.615E-03 -.883E+01 0.222E+02 0.190E+03 0.944E+01 -.277E+02 -.195E+03 -.591E+00 0.545E+01 0.476E+01 -.361E-03 0.209E-03 -.102E-02 -.680E+02 -.196E+02 0.743E+02 0.752E+02 0.210E+02 -.774E+02 -.722E+01 -.146E+01 0.312E+01 -.110E-03 0.229E-03 -.126E-02 0.125E+01 -.237E+01 0.162E+03 -.465E+01 0.291E+01 -.167E+03 0.341E+01 -.531E+00 0.472E+01 0.384E-03 -.143E-03 -.993E-03 -.680E+02 -.196E+02 0.743E+02 0.752E+02 0.210E+02 -.774E+02 -.722E+01 -.146E+01 0.312E+01 -.110E-03 0.229E-03 -.126E-02 0.125E+01 -.237E+01 0.162E+03 -.465E+01 0.291E+01 -.167E+03 0.341E+01 -.531E+00 0.472E+01 0.384E-03 -.143E-03 -.993E-03 0.296E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.377E+01 0.380E+01 -.431E-03 0.254E-03 -.934E-03 -.599E+02 -.337E+02 0.114E+03 0.667E+02 0.377E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 0.240E-03 0.193E-03 -.163E-02 0.296E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.377E+01 0.380E+01 -.431E-03 0.254E-03 -.934E-03 -.599E+02 -.337E+02 0.114E+03 0.667E+02 0.377E+02 -.116E+03 -.684E+01 -.397E+01 0.163E+01 0.240E-03 0.193E-03 -.163E-02 0.314E+01 -.208E+02 -.402E+02 -.433E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.568E+01 -.173E-03 -.378E-03 -.396E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.308E+00 0.720E+01 0.243E+01 0.715E-03 -.666E-04 -.430E-04 0.314E+01 -.208E+02 -.402E+02 -.433E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.568E+01 -.173E-03 -.378E-03 -.396E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.308E+00 0.720E+01 0.243E+01 0.715E-03 -.666E-04 -.430E-04 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.102E+03 -.622E+01 0.397E+01 0.140E+01 -.396E-03 -.177E-03 -.333E-03 -.511E+02 -.197E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.513E-04 -.115E-03 0.239E-03 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.102E+03 -.622E+01 0.397E+01 0.140E+01 -.396E-03 -.177E-03 -.333E-03 -.511E+02 -.197E+02 -.148E+03 0.574E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.513E-04 -.115E-03 0.239E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 0.235E-03 -.413E-03 -.177E-03 0.526E+02 -.181E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 -.575E-04 0.776E-04 -.332E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 0.235E-03 -.413E-03 -.177E-03 0.526E+02 -.181E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 -.575E-04 0.776E-04 -.332E-03 -.326E+01 -.137E+02 -.487E+02 0.437E+01 0.175E+02 0.435E+02 -.113E+01 -.378E+01 0.520E+01 0.576E-03 -.883E-04 -.423E-05 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.397E-01 0.742E+01 0.215E+01 -.121E-04 0.157E-03 0.209E-04 -.326E+01 -.137E+02 -.487E+02 0.437E+01 0.175E+02 0.435E+02 -.113E+01 -.378E+01 0.520E+01 0.576E-03 -.883E-04 -.423E-05 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.397E-01 0.742E+01 0.215E+01 -.121E-04 0.157E-03 0.209E-04 0.599E+02 -.547E+02 -.210E+03 -.660E+02 0.601E+02 0.212E+03 0.608E+01 -.545E+01 -.216E+01 0.127E-03 -.164E-03 0.309E-03 0.386E+02 0.112E+02 -.387E+01 -.452E+02 -.129E+02 -.189E+00 0.665E+01 0.164E+01 0.402E+01 0.603E-04 -.243E-04 -.233E-03 0.599E+02 -.547E+02 -.210E+03 -.660E+02 0.601E+02 0.212E+03 0.608E+01 -.545E+01 -.216E+01 0.127E-03 -.164E-03 0.309E-03 0.386E+02 0.112E+02 -.387E+01 -.452E+02 -.129E+02 -.189E+00 0.665E+01 0.164E+01 0.402E+01 0.603E-04 -.243E-04 -.233E-03 -.108E+02 0.532E+02 -.246E+03 0.119E+02 -.589E+02 0.252E+03 -.109E+01 0.575E+01 -.610E+01 0.472E-03 0.578E-04 0.179E-04 -.332E+02 0.223E+02 -.635E+01 0.395E+02 -.250E+02 0.247E+01 -.633E+01 0.271E+01 0.385E+01 -.909E-05 0.205E-03 0.844E-04 -.108E+02 0.532E+02 -.246E+03 0.119E+02 -.589E+02 0.252E+03 -.109E+01 0.575E+01 -.610E+01 0.472E-03 0.578E-04 0.179E-04 -.332E+02 0.223E+02 -.635E+01 0.395E+02 -.250E+02 0.247E+01 -.633E+01 0.271E+01 0.385E+01 -.909E-05 0.205E-03 0.844E-04 ----------------------------------------------------------------------------------------------- -.149E+01 0.367E+02 0.151E+03 -.156E-12 -.679E-12 0.575E-11 0.152E+01 -.367E+02 -.151E+03 -.366E-01 0.963E-02 -.191E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22243 -0.12207 15.13561 -0.013053 -0.004551 0.008474 3.38280 4.82822 15.13561 -0.013053 -0.004551 0.008474 6.95027 9.13769 21.22724 -0.007942 -0.007911 -0.004279 3.34503 4.18740 21.22724 -0.007942 -0.007911 -0.004279 3.25188 8.19395 19.00954 -0.014714 0.031944 0.008588 3.81642 1.51170 12.62270 -0.033160 0.021507 0.059435 6.85712 3.24366 19.00954 -0.014714 0.031944 0.008588 0.21118 6.46200 12.62270 -0.033160 0.021507 0.059435 0.89114 2.45591 18.78843 0.009247 -0.014112 -0.007216 6.31995 7.39683 12.30467 0.064243 -0.040696 0.000389 4.49638 7.40621 18.78843 0.009247 -0.014112 -0.007216 2.71472 2.44653 12.30467 0.064243 -0.040696 0.000389 3.33493 8.74453 20.48033 -0.009184 -0.003374 -0.011007 3.90004 0.35233 11.76982 0.010228 0.009130 -0.008954 6.94016 3.79423 20.48033 -0.009184 -0.003374 -0.011007 0.29480 5.30262 11.76982 0.010228 0.009130 -0.008954 3.11852 9.33932 18.13824 -0.003319 -0.010714 0.005372 3.57262 0.99169 14.09636 0.017868 0.031620 -0.040275 6.72375 4.38902 18.13824 -0.003319 -0.010714 0.005372 -0.03261 5.94199 14.09636 0.017868 0.031620 -0.040275 2.08901 7.27609 18.95654 -0.004533 0.001904 -0.004326 5.11793 2.27999 12.69891 -0.039797 -0.015766 -0.017360 5.69424 2.32579 18.95654 -0.004533 0.001904 -0.004326 1.51269 7.23029 12.69891 -0.039797 -0.015766 -0.017360 1.12562 0.60492 16.57419 -0.013096 0.023689 0.002340 5.42739 8.79323 14.20687 -0.000908 0.016275 0.010298 4.73085 5.55522 16.57419 -0.013096 0.023689 0.002340 1.82216 3.84293 14.20687 -0.000908 0.016275 0.010298 1.84947 5.17391 16.63264 0.015813 -0.000104 -0.000315 4.89741 4.59614 13.88975 -0.000506 -0.015535 -0.018152 5.45471 0.22361 16.63264 0.015813 -0.000104 -0.000315 1.29218 9.54643 13.88975 -0.000506 -0.015535 -0.018152 0.52583 7.71040 15.88138 -0.017687 -0.034794 -0.036745 6.71188 1.88888 14.63387 0.023213 -0.011947 0.030989 4.13107 2.76010 15.88138 -0.017687 -0.034794 -0.036745 3.10665 6.83917 14.63387 0.023213 -0.011947 0.030989 1.27405 0.58586 20.65348 -0.018898 0.001064 0.000901 1.25741 7.88737 21.99852 -0.004732 -0.011341 -0.003956 4.87928 5.53616 20.65348 -0.018898 0.001064 0.000901 4.86265 2.93707 21.99852 -0.004732 -0.011341 -0.003956 1.77228 5.50651 20.77713 0.000710 0.003409 -0.015913 1.84443 2.91290 21.97869 0.012198 -0.026678 0.006312 5.37752 0.55622 20.77713 0.000710 0.003409 -0.015913 5.44966 7.86319 21.97869 0.012198 -0.026678 0.006312 3.44075 5.11318 23.15797 0.000436 -0.002889 0.001738 3.31131 3.37854 19.39882 0.010761 0.002942 0.003695 7.04598 0.16289 23.15797 0.000436 -0.002889 0.001738 6.91654 8.32884 19.39882 0.010761 0.002942 0.003695 0.93794 1.34083 17.18375 0.002493 -0.007450 -0.008100 5.75515 8.26134 13.37006 0.010290 -0.011749 -0.000955 4.54317 6.29113 17.18375 0.002493 -0.007450 -0.008100 2.14992 3.31105 13.37006 0.010290 -0.011749 -0.000955 1.85386 0.09364 16.97591 0.010072 -0.006556 0.008081 4.73999 9.44713 13.91343 0.004236 -0.003703 0.005833 5.45910 5.04394 16.97591 0.010072 -0.006556 0.008081 1.13476 4.49683 13.91343 0.004236 -0.003703 0.005833 1.13033 4.60315 16.30312 -0.003928 -0.011032 -0.003384 5.74826 5.12461 13.92066 0.011662 0.005902 -0.000671 4.73557 9.55345 16.30312 -0.003928 -0.011032 -0.003384 2.14302 0.17431 13.92066 0.011662 0.005902 -0.000671 1.47052 6.08311 16.54308 0.004404 -0.006535 0.001994 4.99297 3.83665 13.24220 0.000726 0.011438 0.011436 5.07575 1.13281 16.54308 0.004404 -0.006535 0.001994 1.38773 8.78694 13.24220 0.000726 0.011438 0.011436 1.41538 7.88576 15.49413 0.013907 0.003942 0.002019 6.10709 1.99492 13.79542 -0.005626 0.004950 -0.014449 5.02061 2.93546 15.49413 0.013907 0.003942 0.002019 2.50186 6.94522 13.79542 -0.005626 0.004950 -0.014449 0.16957 7.02706 15.17450 0.013343 0.025646 0.028489 0.33169 2.37211 14.42423 -0.000116 0.000439 0.001901 3.77480 2.07677 15.17450 0.013343 0.025646 0.028489 3.93693 7.32240 14.42423 -0.000116 0.000439 0.001901 1.11482 1.17766 19.85525 0.003862 0.003439 -0.002118 1.22523 6.94921 21.66859 -0.006368 0.007874 -0.001281 4.72006 6.12795 19.85525 0.003862 0.003439 -0.002118 4.83046 1.99892 21.66859 -0.006368 0.007874 -0.001281 2.09608 0.05936 20.45447 0.007890 -0.005284 0.000254 2.09784 8.20392 21.56172 0.003839 -0.000481 0.004294 5.70131 5.00965 20.45447 0.007890 -0.005284 0.000254 5.70307 3.25362 21.56172 0.003839 -0.000481 0.004294 0.96301 4.96257 20.55435 -0.003521 0.000420 -0.001432 0.99682 3.21813 21.56039 -0.018831 0.005373 -0.008968 4.56825 0.01228 20.55435 -0.003521 0.000420 -0.001432 4.60206 8.16842 21.56039 -0.018831 0.005373 -0.008968 1.94078 6.10272 19.96399 -0.005595 -0.001711 0.010380 1.84529 1.96395 21.68892 0.006843 0.017547 0.012559 5.54601 1.15243 19.96399 -0.005595 -0.001711 0.010380 5.45053 6.91424 21.68892 0.006843 0.017547 0.012559 2.73347 5.72363 23.42764 -0.003027 0.009410 -0.004580 2.49033 3.16569 18.89595 -0.011112 0.004603 -0.004681 6.33871 0.77333 23.42764 -0.003027 0.009410 -0.004580 6.09556 8.11598 18.89595 -0.011112 0.004603 -0.004681 -0.06304 -0.48824 23.87351 -0.015145 0.008493 -0.004134 0.49407 7.98436 18.91348 -0.003485 0.001951 -0.002522 3.54220 4.46206 23.87351 -0.015145 0.008493 -0.004134 4.09930 3.03406 18.91348 -0.003485 0.001951 -0.002522 ----------------------------------------------------------------------------------- total drift: -0.004821 -0.003833 -0.002144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7797674670 eV energy without entropy= -504.7797674667 energy(sigma->0) = -504.77976747 d Force = 0.1927505E-03[ 0.180E-03, 0.205E-03] d Energy = 0.1921374E-03 0.613E-06 d Force =-0.1765103E+01[-0.176E+01,-0.177E+01] d Ewald =-0.1765103E+01-0.103E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000192 1 .order -0.000193 -0.000205 -0.000180 (g-gl).g = 0.353E-02 g.g = 0.357E-02 gl.gl = 0.142E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho =-0.181E-03 gamma = 2.47834 trial = 0.06570 opt step = 0.26279 (harmonic = 0.53638) maximal distance =0.00251318 next E = -504.780413 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9704290E-05 (-0.2270774E-01) number of electron 320.0000005 magnetization augmentation part 24.2905560 magnetization free energy = -0.499466397441E+03 energy without entropy= -0.499466397441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4331286E-03 (-0.4711474E-03) number of electron 320.0000005 magnetization augmentation part 24.2906144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.499466830570E+03 energy without entropy= -0.499466830569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2103417E-04 (-0.9639783E-05) number of electron 320.0000005 magnetization augmentation part 24.2906460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 1.0097 1.9082 free energy = -0.499466809535E+03 energy without entropy= -0.499466809535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1549644E-05 (-0.7511271E-05) number of electron 320.0000005 magnetization augmentation part 24.2906460 magnetization free energy = -0.499466807986E+03 energy without entropy= -0.499466807986E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6402 2 -41.6402 3 -44.6002 4 -44.6002 5-100.0690 6 -96.0344 7-100.0690 8 -96.0344 9 -79.8417 10 -75.7022 11 -79.8417 12 -75.7022 13 -80.1650 14 -75.3067 15 -80.1650 16 -75.3067 17 -79.4002 18 -76.1678 19 -79.4002 20 -76.1678 21 -79.7519 22 -75.9396 23 -79.7519 24 -75.9396 25 -78.5514 26 -77.0846 27 -78.5514 28 -77.0846 29 -78.3978 30 -76.6555 31 -78.3978 32 -76.6555 33 -77.5358 34 -77.2897 35 -77.5358 36 -77.2897 37 -80.7457 38 -80.7277 39 -80.7457 40 -80.7277 41 -80.6960 42 -80.5369 43 -80.6960 44 -80.5369 45 -81.6505 46 -79.8855 47 -81.6505 48 -79.8855 49 -42.4827 50 -39.3862 51 -42.4827 52 -39.3862 53 -42.3322 54 -40.5024 55 -42.3322 56 -40.5024 57 -42.2816 58 -39.8337 59 -42.2816 60 -39.8337 61 -41.8417 62 -39.7667 63 -41.8417 64 -39.7667 65 -41.3676 66 -39.7278 67 -41.3676 68 -39.7278 69 -39.9863 70 -41.0108 71 -39.9863 72 -41.0108 73 -43.7503 74 -44.1656 75 -43.7503 76 -44.1656 77 -44.1040 78 -44.1176 79 -44.1040 80 -44.1176 81 -44.0193 82 -44.0812 83 -44.0193 84 -44.0812 85 -43.4375 86 -44.0038 87 -43.4375 88 -44.0038 89 -45.5104 90 -43.2760 91 -45.5104 92 -43.2760 93 -45.4704 94 -43.2303 95 -45.4704 96 -43.2303 E-fermi : -1.7146 XC(G=0): -4.2260 alpha+bet : -3.1374 Fermi energy: -1.7146355386 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5163 2.00000 2 -28.4983 2.00000 3 -26.3525 2.00000 4 -26.3435 2.00000 5 -25.7107 2.00000 6 -25.6154 2.00000 7 -25.5142 2.00000 8 -25.4316 2.00000 9 -25.4014 2.00000 10 -25.1741 2.00000 11 -25.0485 2.00000 12 -25.0023 2.00000 13 -24.6095 2.00000 14 -24.6020 2.00000 15 -24.4270 2.00000 16 -24.4047 2.00000 17 -24.3791 2.00000 18 -24.3591 2.00000 19 -24.3142 2.00000 20 -24.3022 2.00000 21 -24.1306 2.00000 22 -24.0265 2.00000 23 -23.3114 2.00000 24 -23.2879 2.00000 25 -23.1291 2.00000 26 -23.1278 2.00000 27 -22.1540 2.00000 28 -22.1528 2.00000 29 -21.8309 2.00000 30 -21.8234 2.00000 31 -21.6202 2.00000 32 -21.5369 2.00000 33 -21.3109 2.00000 34 -21.2003 2.00000 35 -20.3756 2.00000 36 -20.3165 2.00000 37 -20.2889 2.00000 38 -20.2579 2.00000 39 -20.0871 2.00000 40 -20.0104 2.00000 41 -14.8311 2.00000 42 -14.4345 2.00000 43 -14.2171 2.00000 44 -14.1945 2.00000 45 -13.8499 2.00000 46 -13.7235 2.00000 47 -13.4562 2.00000 48 -13.1199 2.00000 49 -12.9461 2.00000 50 -12.8318 2.00000 51 -12.8206 2.00000 52 -12.7950 2.00000 53 -12.5835 2.00000 54 -12.5518 2.00000 55 -12.0581 2.00000 56 -11.8470 2.00000 57 -11.7592 2.00000 58 -11.6246 2.00000 59 -11.5691 2.00000 60 -11.3275 2.00000 61 -11.2982 2.00000 62 -11.2133 2.00000 63 -11.0220 2.00000 64 -10.8322 2.00000 65 -10.8159 2.00000 66 -10.7210 2.00000 67 -10.6924 2.00000 68 -10.6822 2.00000 69 -10.5812 2.00000 70 -10.4567 2.00000 71 -10.3949 2.00000 72 -10.2166 2.00000 73 -10.1574 2.00000 74 -10.0491 2.00000 75 -10.0283 2.00000 76 -10.0113 2.00000 77 -9.9685 2.00000 78 -9.7755 2.00000 79 -9.7472 2.00000 80 -9.7367 2.00000 81 -9.7353 2.00000 82 -9.6109 2.00000 83 -9.5922 2.00000 84 -9.4834 2.00000 85 -9.1755 2.00000 86 -8.8732 2.00000 87 -8.7191 2.00000 88 -8.6833 2.00000 89 -8.4965 2.00000 90 -8.4812 2.00000 91 -8.4763 2.00000 92 -8.3503 2.00000 93 -8.3412 2.00000 94 -8.3095 2.00000 95 -8.2000 2.00000 96 -8.1514 2.00000 97 -8.0829 2.00000 98 -8.0780 2.00000 99 -7.9596 2.00000 100 -7.9592 2.00000 101 -7.8952 2.00000 102 -7.8881 2.00000 103 -7.8802 2.00000 104 -7.8335 2.00000 105 -7.8062 2.00000 106 -7.8023 2.00000 107 -7.7391 2.00000 108 -7.7312 2.00000 109 -7.7117 2.00000 110 -7.5053 2.00000 111 -7.4991 2.00000 112 -7.4636 2.00000 113 -7.4332 2.00000 114 -7.3125 2.00000 115 -7.1341 2.00000 116 -6.9330 2.00000 117 -6.8026 2.00000 118 -6.7793 2.00000 119 -6.7612 2.00000 120 -6.7137 2.00000 121 -6.7001 2.00000 122 -6.6671 2.00000 123 -6.4861 2.00000 124 -6.4828 2.00000 125 -6.3314 2.00000 126 -6.3204 2.00000 127 -6.2242 2.00000 128 -6.2173 2.00000 129 -6.1689 2.00000 130 -6.0469 2.00000 131 -6.0294 2.00000 132 -5.9693 2.00000 133 -5.3800 2.00000 134 -5.3074 2.00000 135 -5.3048 2.00000 136 -5.1926 2.00000 137 -5.0224 2.00000 138 -4.9588 2.00000 139 -4.8425 2.00000 140 -4.7617 2.00000 141 -4.5020 2.00000 142 -4.4805 2.00000 143 -4.4213 2.00000 144 -4.2801 2.00000 145 -4.2628 2.00000 146 -4.1465 2.00000 147 -3.9311 2.00000 148 -3.9061 2.00000 149 -3.8099 2.00000 150 -3.7981 2.00000 151 -3.7005 2.00000 152 -3.6758 2.00000 153 -3.5694 2.00000 154 -3.4299 2.00000 155 -2.4666 2.00000 156 -2.4047 2.00000 157 -2.2547 2.00000 158 -2.1519 2.00000 159 -1.9532 2.00000 160 -1.9269 2.00000 161 -1.5053 0.00000 162 -0.2969 0.00000 163 0.0034 0.00000 164 0.3651 0.00000 165 1.0495 0.00000 166 1.2609 0.00000 167 1.5135 0.00000 168 1.8583 0.00000 169 1.9723 0.00000 170 1.9807 0.00000 171 2.0005 0.00000 172 2.2420 0.00000 173 2.4659 0.00000 174 2.5251 0.00000 175 2.6960 0.00000 176 2.7777 0.00000 177 2.8692 0.00000 178 2.9660 0.00000 179 3.0004 0.00000 180 3.0207 0.00000 181 3.0238 0.00000 182 3.1822 0.00000 183 3.2007 0.00000 184 3.2890 0.00000 185 3.3745 0.00000 186 3.4933 0.00000 187 3.5745 0.00000 188 3.7640 0.00000 189 3.7813 0.00000 190 3.7939 0.00000 191 3.8161 0.00000 192 3.9545 0.00000 193 4.1325 0.00000 194 4.1429 0.00000 195 4.1538 0.00000 196 4.2239 0.00000 197 4.3018 0.00000 198 4.4813 0.00000 199 4.5416 0.00000 200 4.6371 0.00000 201 4.7224 0.00000 202 4.9745 0.00000 203 4.9858 0.00000 204 5.0522 0.00000 205 5.1779 0.00000 206 5.2426 0.00000 207 5.2967 0.00000 208 5.2985 0.00000 209 5.3503 0.00000 210 5.3576 0.00000 211 5.4885 0.00000 212 5.5088 0.00000 213 5.5705 0.00000 214 5.5918 0.00000 215 5.6530 0.00000 216 5.6726 0.00000 217 5.7430 0.00000 218 5.7931 0.00000 219 5.8278 0.00000 220 5.8838 0.00000 221 5.8967 0.00000 222 5.9725 0.00000 223 5.9865 0.00000 224 6.0673 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5097 2.00000 2 -28.5006 2.00000 3 -26.3499 2.00000 4 -26.3453 2.00000 5 -25.6922 2.00000 6 -25.6467 2.00000 7 -25.4899 2.00000 8 -25.4504 2.00000 9 -25.3558 2.00000 10 -25.2427 2.00000 11 -25.0416 2.00000 12 -25.0195 2.00000 13 -24.6651 2.00000 14 -24.6527 2.00000 15 -24.4244 2.00000 16 -24.4203 2.00000 17 -24.4105 2.00000 18 -24.4090 2.00000 19 -24.2024 2.00000 20 -24.1713 2.00000 21 -24.1083 2.00000 22 -24.0313 2.00000 23 -23.3066 2.00000 24 -23.2947 2.00000 25 -23.1289 2.00000 26 -23.1283 2.00000 27 -22.1505 2.00000 28 -22.1496 2.00000 29 -21.8592 2.00000 30 -21.8586 2.00000 31 -21.5755 2.00000 32 -21.5334 2.00000 33 -21.2748 2.00000 34 -21.2226 2.00000 35 -20.3571 2.00000 36 -20.3225 2.00000 37 -20.2937 2.00000 38 -20.2831 2.00000 39 -20.0620 2.00000 40 -20.0239 2.00000 41 -14.8049 2.00000 42 -14.6284 2.00000 43 -14.2119 2.00000 44 -14.2000 2.00000 45 -13.8548 2.00000 46 -13.7760 2.00000 47 -13.3119 2.00000 48 -13.2538 2.00000 49 -13.0718 2.00000 50 -13.0120 2.00000 51 -12.7654 2.00000 52 -12.7348 2.00000 53 -12.5558 2.00000 54 -12.4914 2.00000 55 -11.9713 2.00000 56 -11.9192 2.00000 57 -11.5884 2.00000 58 -11.5143 2.00000 59 -11.4756 2.00000 60 -11.2763 2.00000 61 -11.2477 2.00000 62 -11.2178 2.00000 63 -10.9720 2.00000 64 -10.8543 2.00000 65 -10.8188 2.00000 66 -10.7716 2.00000 67 -10.7173 2.00000 68 -10.6355 2.00000 69 -10.5663 2.00000 70 -10.4727 2.00000 71 -10.2779 2.00000 72 -10.2044 2.00000 73 -10.1016 2.00000 74 -10.0617 2.00000 75 -10.0259 2.00000 76 -9.9876 2.00000 77 -9.9590 2.00000 78 -9.9580 2.00000 79 -9.7691 2.00000 80 -9.7541 2.00000 81 -9.6800 2.00000 82 -9.5730 2.00000 83 -9.5587 2.00000 84 -9.4603 2.00000 85 -9.1237 2.00000 86 -8.8809 2.00000 87 -8.8029 2.00000 88 -8.7023 2.00000 89 -8.5646 2.00000 90 -8.5415 2.00000 91 -8.3873 2.00000 92 -8.3579 2.00000 93 -8.3069 2.00000 94 -8.2734 2.00000 95 -8.1952 2.00000 96 -8.1191 2.00000 97 -8.0891 2.00000 98 -8.0802 2.00000 99 -8.0456 2.00000 100 -8.0231 2.00000 101 -7.9992 2.00000 102 -7.9619 2.00000 103 -7.9205 2.00000 104 -7.8168 2.00000 105 -7.8012 2.00000 106 -7.7475 2.00000 107 -7.7357 2.00000 108 -7.6922 2.00000 109 -7.6429 2.00000 110 -7.5304 2.00000 111 -7.4807 2.00000 112 -7.4756 2.00000 113 -7.4390 2.00000 114 -7.4275 2.00000 115 -7.0707 2.00000 116 -7.0268 2.00000 117 -6.8282 2.00000 118 -6.8164 2.00000 119 -6.7249 2.00000 120 -6.7046 2.00000 121 -6.6765 2.00000 122 -6.6289 2.00000 123 -6.4150 2.00000 124 -6.4034 2.00000 125 -6.3393 2.00000 126 -6.3255 2.00000 127 -6.2827 2.00000 128 -6.1919 2.00000 129 -6.1680 2.00000 130 -6.1593 2.00000 131 -6.0839 2.00000 132 -6.0612 2.00000 133 -5.3815 2.00000 134 -5.3488 2.00000 135 -5.2928 2.00000 136 -5.2060 2.00000 137 -4.9977 2.00000 138 -4.9611 2.00000 139 -4.8258 2.00000 140 -4.7931 2.00000 141 -4.4977 2.00000 142 -4.4953 2.00000 143 -4.3626 2.00000 144 -4.3073 2.00000 145 -4.2684 2.00000 146 -4.2229 2.00000 147 -3.9446 2.00000 148 -3.9377 2.00000 149 -3.7836 2.00000 150 -3.7725 2.00000 151 -3.7000 2.00000 152 -3.6972 2.00000 153 -3.5235 2.00000 154 -3.4544 2.00000 155 -2.4372 2.00000 156 -2.4079 2.00000 157 -2.2252 2.00000 158 -2.1744 2.00000 159 -1.9539 2.00000 160 -1.9416 2.00000 161 -1.1589 0.00000 162 -0.4492 0.00000 163 0.3498 0.00000 164 0.4414 0.00000 165 0.7670 0.00000 166 1.1681 0.00000 167 1.5231 0.00000 168 1.6300 0.00000 169 1.8079 0.00000 170 1.8701 0.00000 171 2.1949 0.00000 172 2.3595 0.00000 173 2.4732 0.00000 174 2.4946 0.00000 175 2.6018 0.00000 176 2.7423 0.00000 177 2.7842 0.00000 178 2.9298 0.00000 179 3.0824 0.00000 180 3.0990 0.00000 181 3.1475 0.00000 182 3.1696 0.00000 183 3.3141 0.00000 184 3.3872 0.00000 185 3.3932 0.00000 186 3.4990 0.00000 187 3.5421 0.00000 188 3.7132 0.00000 189 3.7885 0.00000 190 3.8482 0.00000 191 3.9097 0.00000 192 4.0576 0.00000 193 4.2011 0.00000 194 4.2503 0.00000 195 4.3066 0.00000 196 4.3740 0.00000 197 4.4757 0.00000 198 4.5258 0.00000 199 4.6420 0.00000 200 4.6556 0.00000 201 4.8266 0.00000 202 4.8296 0.00000 203 4.8964 0.00000 204 4.9999 0.00000 205 5.0247 0.00000 206 5.1319 0.00000 207 5.1656 0.00000 208 5.2281 0.00000 209 5.3034 0.00000 210 5.4136 0.00000 211 5.4307 0.00000 212 5.5232 0.00000 213 5.5468 0.00000 214 5.5656 0.00000 215 5.6660 0.00000 216 5.6793 0.00000 217 5.7588 0.00000 218 5.7941 0.00000 219 5.8140 0.00000 220 5.8558 0.00000 221 5.9077 0.00000 222 5.9455 0.00000 223 6.0236 0.00000 224 6.0354 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5074 2.00000 2 -28.5074 2.00000 3 -26.3479 2.00000 4 -26.3479 2.00000 5 -25.6573 2.00000 6 -25.6573 2.00000 7 -25.5297 2.00000 8 -25.5297 2.00000 9 -25.2059 2.00000 10 -25.2059 2.00000 11 -25.0617 2.00000 12 -25.0617 2.00000 13 -24.6041 2.00000 14 -24.6041 2.00000 15 -24.4160 2.00000 16 -24.4160 2.00000 17 -24.3687 2.00000 18 -24.3687 2.00000 19 -24.3088 2.00000 20 -24.3088 2.00000 21 -24.0740 2.00000 22 -24.0740 2.00000 23 -23.3000 2.00000 24 -23.3000 2.00000 25 -23.1286 2.00000 26 -23.1286 2.00000 27 -22.1535 2.00000 28 -22.1535 2.00000 29 -21.8285 2.00000 30 -21.8285 2.00000 31 -21.5763 2.00000 32 -21.5763 2.00000 33 -21.2599 2.00000 34 -21.2599 2.00000 35 -20.3421 2.00000 36 -20.3421 2.00000 37 -20.2727 2.00000 38 -20.2727 2.00000 39 -20.0496 2.00000 40 -20.0496 2.00000 41 -14.6852 2.00000 42 -14.6852 2.00000 43 -14.2063 2.00000 44 -14.2063 2.00000 45 -13.6129 2.00000 46 -13.6129 2.00000 47 -13.4240 2.00000 48 -13.4240 2.00000 49 -12.8930 2.00000 50 -12.8930 2.00000 51 -12.8067 2.00000 52 -12.8067 2.00000 53 -12.6080 2.00000 54 -12.6080 2.00000 55 -11.9026 2.00000 56 -11.9026 2.00000 57 -11.6340 2.00000 58 -11.6340 2.00000 59 -11.4747 2.00000 60 -11.4747 2.00000 61 -11.2797 2.00000 62 -11.2797 2.00000 63 -10.9069 2.00000 64 -10.9069 2.00000 65 -10.7664 2.00000 66 -10.7664 2.00000 67 -10.7440 2.00000 68 -10.7440 2.00000 69 -10.5643 2.00000 70 -10.5643 2.00000 71 -10.2760 2.00000 72 -10.2760 2.00000 73 -10.0779 2.00000 74 -10.0779 2.00000 75 -10.0182 2.00000 76 -10.0182 2.00000 77 -9.8253 2.00000 78 -9.8253 2.00000 79 -9.7195 2.00000 80 -9.7195 2.00000 81 -9.6972 2.00000 82 -9.6972 2.00000 83 -9.5761 2.00000 84 -9.5761 2.00000 85 -8.9944 2.00000 86 -8.9944 2.00000 87 -8.6949 2.00000 88 -8.6949 2.00000 89 -8.5052 2.00000 90 -8.5052 2.00000 91 -8.4384 2.00000 92 -8.4384 2.00000 93 -8.3191 2.00000 94 -8.3191 2.00000 95 -8.1414 2.00000 96 -8.1414 2.00000 97 -8.0808 2.00000 98 -8.0808 2.00000 99 -8.0063 2.00000 100 -8.0063 2.00000 101 -7.9374 2.00000 102 -7.9374 2.00000 103 -7.8356 2.00000 104 -7.8356 2.00000 105 -7.7458 2.00000 106 -7.7458 2.00000 107 -7.7206 2.00000 108 -7.7206 2.00000 109 -7.5639 2.00000 110 -7.5639 2.00000 111 -7.4639 2.00000 112 -7.4639 2.00000 113 -7.4360 2.00000 114 -7.4360 2.00000 115 -7.0820 2.00000 116 -7.0820 2.00000 117 -6.8711 2.00000 118 -6.8711 2.00000 119 -6.6986 2.00000 120 -6.6986 2.00000 121 -6.6764 2.00000 122 -6.6764 2.00000 123 -6.4384 2.00000 124 -6.4384 2.00000 125 -6.2992 2.00000 126 -6.2992 2.00000 127 -6.1970 2.00000 128 -6.1970 2.00000 129 -6.1510 2.00000 130 -6.1510 2.00000 131 -6.0058 2.00000 132 -6.0058 2.00000 133 -5.3213 2.00000 134 -5.3213 2.00000 135 -5.2394 2.00000 136 -5.2394 2.00000 137 -5.0056 2.00000 138 -5.0056 2.00000 139 -4.7953 2.00000 140 -4.7953 2.00000 141 -4.4804 2.00000 142 -4.4804 2.00000 143 -4.3252 2.00000 144 -4.3252 2.00000 145 -4.2540 2.00000 146 -4.2540 2.00000 147 -3.9347 2.00000 148 -3.9347 2.00000 149 -3.7735 2.00000 150 -3.7735 2.00000 151 -3.7167 2.00000 152 -3.7167 2.00000 153 -3.4923 2.00000 154 -3.4923 2.00000 155 -2.4271 2.00000 156 -2.4271 2.00000 157 -2.2029 2.00000 158 -2.2029 2.00000 159 -1.9460 2.00000 160 -1.9460 2.00000 161 -1.0846 0.00000 162 -1.0846 0.00000 163 0.4170 0.00000 164 0.4170 0.00000 165 1.2363 0.00000 166 1.2363 0.00000 167 1.5867 0.00000 168 1.5867 0.00000 169 1.9041 0.00000 170 1.9041 0.00000 171 2.1697 0.00000 172 2.1697 0.00000 173 2.4846 0.00000 174 2.4846 0.00000 175 2.6632 0.00000 176 2.6632 0.00000 177 2.9134 0.00000 178 2.9134 0.00000 179 3.0281 0.00000 180 3.0281 0.00000 181 3.1213 0.00000 182 3.1213 0.00000 183 3.2456 0.00000 184 3.2456 0.00000 185 3.4235 0.00000 186 3.4235 0.00000 187 3.6088 0.00000 188 3.6088 0.00000 189 3.7635 0.00000 190 3.7635 0.00000 191 3.9483 0.00000 192 3.9483 0.00000 193 4.2928 0.00000 194 4.2928 0.00000 195 4.4183 0.00000 196 4.4183 0.00000 197 4.5064 0.00000 198 4.5064 0.00000 199 4.6160 0.00000 200 4.6160 0.00000 201 4.7788 0.00000 202 4.7788 0.00000 203 4.9540 0.00000 204 4.9540 0.00000 205 5.0172 0.00000 206 5.0172 0.00000 207 5.2044 0.00000 208 5.2044 0.00000 209 5.2281 0.00000 210 5.2281 0.00000 211 5.4532 0.00000 212 5.4532 0.00000 213 5.5471 0.00000 214 5.5471 0.00000 215 5.6344 0.00000 216 5.6344 0.00000 217 5.7078 0.00000 218 5.7078 0.00000 219 5.8446 0.00000 220 5.8446 0.00000 221 5.9288 0.00000 222 5.9288 0.00000 223 5.9806 0.00000 224 5.9806 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5054 2.00000 2 -28.5049 2.00000 3 -26.3487 2.00000 4 -26.3464 2.00000 5 -25.6528 2.00000 6 -25.6364 2.00000 7 -25.5545 2.00000 8 -25.5446 2.00000 9 -25.2046 2.00000 10 -25.1825 2.00000 11 -25.0839 2.00000 12 -25.0740 2.00000 13 -24.6692 2.00000 14 -24.6673 2.00000 15 -24.4212 2.00000 16 -24.4158 2.00000 17 -24.4142 2.00000 18 -24.4081 2.00000 19 -24.1891 2.00000 20 -24.1885 2.00000 21 -24.0662 2.00000 22 -24.0612 2.00000 23 -23.3074 2.00000 24 -23.2933 2.00000 25 -23.1301 2.00000 26 -23.1279 2.00000 27 -22.1519 2.00000 28 -22.1484 2.00000 29 -21.8673 2.00000 30 -21.8556 2.00000 31 -21.5637 2.00000 32 -21.5316 2.00000 33 -21.2801 2.00000 34 -21.2255 2.00000 35 -20.3580 2.00000 36 -20.3255 2.00000 37 -20.2867 2.00000 38 -20.2863 2.00000 39 -20.0677 2.00000 40 -20.0179 2.00000 41 -14.7580 2.00000 42 -14.7113 2.00000 43 -14.2149 2.00000 44 -14.1976 2.00000 45 -13.7250 2.00000 46 -13.7131 2.00000 47 -13.4030 2.00000 48 -13.3467 2.00000 49 -13.0713 2.00000 50 -13.0316 2.00000 51 -12.7960 2.00000 52 -12.7231 2.00000 53 -12.5370 2.00000 54 -12.5268 2.00000 55 -11.8533 2.00000 56 -11.7653 2.00000 57 -11.6743 2.00000 58 -11.6435 2.00000 59 -11.4365 2.00000 60 -11.3135 2.00000 61 -11.2913 2.00000 62 -11.1299 2.00000 63 -10.9672 2.00000 64 -10.8814 2.00000 65 -10.8086 2.00000 66 -10.7922 2.00000 67 -10.7361 2.00000 68 -10.6535 2.00000 69 -10.5923 2.00000 70 -10.4376 2.00000 71 -10.2265 2.00000 72 -10.2091 2.00000 73 -10.0709 2.00000 74 -10.0697 2.00000 75 -10.0212 2.00000 76 -9.9829 2.00000 77 -9.9692 2.00000 78 -9.9275 2.00000 79 -9.7299 2.00000 80 -9.6773 2.00000 81 -9.6757 2.00000 82 -9.6711 2.00000 83 -9.5526 2.00000 84 -9.5365 2.00000 85 -9.0730 2.00000 86 -9.0214 2.00000 87 -8.7449 2.00000 88 -8.7314 2.00000 89 -8.6102 2.00000 90 -8.5518 2.00000 91 -8.3881 2.00000 92 -8.3668 2.00000 93 -8.2815 2.00000 94 -8.2708 2.00000 95 -8.1575 2.00000 96 -8.1567 2.00000 97 -8.0972 2.00000 98 -8.0867 2.00000 99 -8.0396 2.00000 100 -8.0353 2.00000 101 -7.9733 2.00000 102 -7.9606 2.00000 103 -7.8724 2.00000 104 -7.8391 2.00000 105 -7.7627 2.00000 106 -7.7402 2.00000 107 -7.6557 2.00000 108 -7.6484 2.00000 109 -7.5820 2.00000 110 -7.5483 2.00000 111 -7.5423 2.00000 112 -7.4553 2.00000 113 -7.4350 2.00000 114 -7.3899 2.00000 115 -7.1706 2.00000 116 -7.0294 2.00000 117 -6.9744 2.00000 118 -6.7545 2.00000 119 -6.7259 2.00000 120 -6.7140 2.00000 121 -6.6649 2.00000 122 -6.6472 2.00000 123 -6.4615 2.00000 124 -6.3731 2.00000 125 -6.3439 2.00000 126 -6.2792 2.00000 127 -6.2583 2.00000 128 -6.2152 2.00000 129 -6.1703 2.00000 130 -6.1623 2.00000 131 -6.0747 2.00000 132 -6.0613 2.00000 133 -5.4065 2.00000 134 -5.3262 2.00000 135 -5.2820 2.00000 136 -5.1826 2.00000 137 -5.0064 2.00000 138 -4.9352 2.00000 139 -4.8356 2.00000 140 -4.8290 2.00000 141 -4.5316 2.00000 142 -4.4200 2.00000 143 -4.3849 2.00000 144 -4.3266 2.00000 145 -4.2476 2.00000 146 -4.2280 2.00000 147 -3.9453 2.00000 148 -3.9303 2.00000 149 -3.8271 2.00000 150 -3.7432 2.00000 151 -3.7096 2.00000 152 -3.7096 2.00000 153 -3.5034 2.00000 154 -3.4532 2.00000 155 -2.4469 2.00000 156 -2.4079 2.00000 157 -2.2331 2.00000 158 -2.1607 2.00000 159 -1.9540 2.00000 160 -1.9373 2.00000 161 -0.8944 0.00000 162 -0.7439 0.00000 163 0.2198 0.00000 164 0.3281 0.00000 165 0.9319 0.00000 166 1.0900 0.00000 167 1.5513 0.00000 168 1.7017 0.00000 169 2.0650 0.00000 170 2.1086 0.00000 171 2.1363 0.00000 172 2.3065 0.00000 173 2.4896 0.00000 174 2.5611 0.00000 175 2.6604 0.00000 176 2.6850 0.00000 177 2.8503 0.00000 178 2.9318 0.00000 179 3.0078 0.00000 180 3.1297 0.00000 181 3.1539 0.00000 182 3.1784 0.00000 183 3.2547 0.00000 184 3.2739 0.00000 185 3.3505 0.00000 186 3.4453 0.00000 187 3.6027 0.00000 188 3.6340 0.00000 189 3.7236 0.00000 190 3.7331 0.00000 191 3.9106 0.00000 192 3.9393 0.00000 193 4.1806 0.00000 194 4.1891 0.00000 195 4.3496 0.00000 196 4.4109 0.00000 197 4.5067 0.00000 198 4.5125 0.00000 199 4.6790 0.00000 200 4.7033 0.00000 201 4.8085 0.00000 202 4.8660 0.00000 203 4.8702 0.00000 204 4.9937 0.00000 205 5.0177 0.00000 206 5.0263 0.00000 207 5.0697 0.00000 208 5.2130 0.00000 209 5.2682 0.00000 210 5.3733 0.00000 211 5.4186 0.00000 212 5.5091 0.00000 213 5.6074 0.00000 214 5.6141 0.00000 215 5.6658 0.00000 216 5.6735 0.00000 217 5.7131 0.00000 218 5.7393 0.00000 219 5.7844 0.00000 220 5.8466 0.00000 221 5.8921 0.00000 222 5.8938 0.00000 223 5.9486 0.00000 224 6.0157 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.023 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.023 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289114 Edisp (eV): -5.31341 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78736.87071 79135.67934-85652.56220 -394.04466 387.47633 323.25821 Hartree 83517.11838 83855.16491-77893.70838 -200.59176 188.50466 187.70994 E(xc) -1470.69457 -1470.06763 -1473.75069 -0.93272 1.04343 0.87409 Local ************************159181.48544 557.90660 -536.43342 -484.10461 n-local -842.90743 -835.51766 -856.99910 -2.97371 0.80952 1.07394 augment 207.17735 208.80822 219.92381 2.34856 -2.56790 -1.64110 Kinetic 6068.98704 6079.13557 6265.41563 38.70428 -38.58832 -28.18935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71394 -6.45147 -5.83610 0.07819 -0.12408 -0.00936 ------------------------------------------------------------------------------------- Total 3.13230 0.82037 -3.29293 0.49479 0.12021 -1.02824 in kB 2.70381 0.70815 -2.84247 0.42710 0.10376 -0.88758 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.157E+01 0.145E+03 -.282E+01 -.105E+01 -.146E+03 -.612E+00 -.546E+00 0.151E+01 -.509E-03 0.219E-03 -.118E-02 0.342E+01 0.157E+01 0.145E+03 -.282E+01 -.105E+01 -.146E+03 -.612E+00 -.546E+00 0.151E+01 -.509E-03 0.219E-03 -.118E-02 -.141E+00 0.451E+00 -.279E+03 -.102E+00 -.109E+01 0.278E+03 0.240E+00 0.637E+00 0.107E+01 -.370E-04 0.133E-03 -.328E-03 -.141E+00 0.451E+00 -.279E+03 -.102E+00 -.109E+01 0.278E+03 0.240E+00 0.637E+00 0.107E+01 -.370E-04 0.133E-03 -.328E-03 -.950E+01 -.658E+01 -.289E+03 0.815E+01 0.812E+01 0.283E+03 0.133E+01 -.153E+01 0.593E+01 -.524E-03 0.158E-02 -.160E-02 0.529E+01 0.229E+01 0.992E+03 -.650E+01 -.516E+01 -.998E+03 0.118E+01 0.285E+01 0.617E+01 0.831E-02 0.113E-02 -.854E-04 -.950E+01 -.658E+01 -.289E+03 0.815E+01 0.812E+01 0.283E+03 0.133E+01 -.153E+01 0.593E+01 -.524E-03 0.158E-02 -.160E-02 0.529E+01 0.229E+01 0.992E+03 -.650E+01 -.516E+01 -.998E+03 0.118E+01 0.285E+01 0.617E+01 0.831E-02 0.113E-02 -.854E-04 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.559E-03 -.210E-03 -.178E-02 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 0.923E-02 -.426E-02 0.196E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.559E-03 -.210E-03 -.178E-02 0.212E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.186E+02 0.923E-02 -.426E-02 0.196E-02 -.147E+02 -.889E+02 -.859E+03 0.165E+02 0.997E+02 0.890E+03 -.181E+01 -.108E+02 -.304E+02 0.385E-03 0.514E-03 -.139E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.296E+01 0.422E+02 0.329E+02 0.168E-03 0.269E-03 -.115E-02 -.147E+02 -.889E+02 -.859E+03 0.165E+02 0.997E+02 0.890E+03 -.181E+01 -.108E+02 -.304E+02 0.385E-03 0.514E-03 -.139E-02 -.144E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.296E+01 0.422E+02 0.329E+02 0.168E-03 0.269E-03 -.115E-02 0.689E+01 -.203E+03 0.340E+02 -.913E+01 0.243E+03 -.647E+02 0.225E+01 -.409E+02 0.307E+02 -.192E-03 0.298E-03 -.162E-02 0.606E+02 0.977E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.484E+01 0.132E+02 -.292E+02 0.705E-03 0.135E-02 -.381E-02 0.689E+01 -.203E+03 0.340E+02 -.913E+01 0.243E+03 -.647E+02 0.225E+01 -.409E+02 0.307E+02 -.192E-03 0.298E-03 -.162E-02 0.606E+02 0.977E+02 0.481E+03 -.654E+02 -.111E+03 -.452E+03 0.484E+01 0.132E+02 -.292E+02 0.705E-03 0.135E-02 -.381E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.108E-02 0.441E-03 -.121E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.198E+02 0.709E+01 0.805E-03 0.148E-02 -.158E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.108E-02 0.441E-03 -.121E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.198E+02 0.709E+01 0.805E-03 0.148E-02 -.158E-02 -.493E+01 -.162E+02 0.196E+03 -.103E+02 0.101E+02 -.230E+03 0.152E+02 0.609E+01 0.348E+02 -.677E-03 0.344E-03 -.268E-02 0.159E+02 0.302E+02 0.595E+03 -.695E+01 -.415E+02 -.568E+03 -.903E+01 0.114E+02 -.266E+02 0.788E-03 0.465E-03 -.118E-02 -.493E+01 -.162E+02 0.196E+03 -.103E+02 0.101E+02 -.230E+03 0.152E+02 0.609E+01 0.348E+02 -.677E-03 0.344E-03 -.268E-02 0.159E+02 0.302E+02 0.595E+03 -.695E+01 -.415E+02 -.568E+03 -.903E+01 0.114E+02 -.266E+02 0.788E-03 0.465E-03 -.118E-02 -.376E+02 0.404E+02 0.939E+02 0.734E+02 -.501E+02 -.745E+02 -.358E+02 0.963E+01 -.194E+02 0.117E-02 -.299E-02 -.298E-02 0.448E+02 -.545E+02 0.731E+03 -.674E+02 0.615E+02 -.719E+03 0.227E+02 -.702E+01 -.118E+02 0.253E-03 -.116E-02 -.383E-02 -.376E+02 0.404E+02 0.939E+02 0.734E+02 -.501E+02 -.745E+02 -.358E+02 0.963E+01 -.194E+02 0.117E-02 -.299E-02 -.298E-02 0.448E+02 -.545E+02 0.731E+03 -.674E+02 0.615E+02 -.719E+03 0.227E+02 -.702E+01 -.118E+02 0.253E-03 -.116E-02 -.383E-02 0.556E+02 -.294E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.394E-03 0.918E-03 -.499E-02 -.580E+02 -.914E+01 0.520E+03 0.444E+02 -.387E+01 -.494E+03 0.136E+02 0.130E+02 -.267E+02 -.628E-03 -.186E-03 -.237E-02 0.556E+02 -.294E+02 0.171E+03 -.763E+02 0.383E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.394E-03 0.918E-03 -.499E-02 -.580E+02 -.914E+01 0.520E+03 0.444E+02 -.387E+01 -.494E+03 0.136E+02 0.130E+02 -.267E+02 -.628E-03 -.186E-03 -.237E-02 0.321E+01 -.706E+01 -.756E+03 -.208E+02 0.863E+01 0.784E+03 0.176E+02 -.157E+01 -.282E+02 -.854E-03 0.886E-03 -.838E-03 0.318E+02 0.753E+01 -.108E+04 -.524E+02 0.897E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.334E-03 -.185E-02 -.132E-02 0.321E+01 -.706E+01 -.756E+03 -.208E+02 0.863E+01 0.784E+03 0.176E+02 -.157E+01 -.282E+02 -.854E-03 0.886E-03 -.838E-03 0.318E+02 0.753E+01 -.108E+04 -.524E+02 0.897E+01 0.111E+04 0.207E+02 -.165E+02 -.278E+02 -.334E-03 -.185E-02 -.132E-02 0.236E+01 0.604E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.269E+01 -.268E+02 -.114E-02 -.678E-03 -.135E-02 -.334E+02 0.101E+02 -.108E+04 0.558E+02 0.699E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.663E-03 -.198E-03 -.768E-03 0.236E+01 0.604E+00 -.787E+03 0.141E+02 0.209E+01 0.814E+03 -.165E+02 -.269E+01 -.268E+02 -.114E-02 -.678E-03 -.135E-02 -.334E+02 0.101E+02 -.108E+04 0.558E+02 0.699E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.663E-03 -.198E-03 -.768E-03 -.307E+02 -.324E+02 -.110E+04 0.564E+02 0.370E+02 0.107E+04 -.257E+02 -.464E+01 0.331E+02 -.125E-02 0.162E-02 -.120E-02 0.595E+01 -.963E+01 -.394E+03 -.472E+01 0.252E+02 0.419E+03 -.122E+01 -.156E+02 -.246E+02 -.142E-02 0.647E-03 -.166E-02 -.307E+02 -.324E+02 -.110E+04 0.564E+02 0.370E+02 0.107E+04 -.257E+02 -.464E+01 0.331E+02 -.125E-02 0.162E-02 -.120E-02 0.595E+01 -.963E+01 -.394E+03 -.472E+01 0.252E+02 0.419E+03 -.122E+01 -.156E+02 -.246E+02 -.142E-02 0.647E-03 -.166E-02 0.966E+01 -.532E+02 -.245E+02 -.114E+02 0.596E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.111E-03 0.517E-04 -.396E-03 0.139E+01 0.121E+02 0.174E+03 0.348E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.354E-03 0.832E-03 0.923E-03 0.966E+01 -.532E+02 -.245E+02 -.114E+02 0.596E+02 0.296E+02 0.172E+01 -.638E+01 -.508E+01 -.111E-03 0.517E-04 -.396E-03 0.139E+01 0.121E+02 0.174E+03 0.348E+00 -.150E+02 -.178E+03 -.174E+01 0.288E+01 0.453E+01 -.354E-03 0.832E-03 0.923E-03 -.499E+02 0.311E+02 -.393E+01 0.561E+02 -.355E+02 0.719E+01 -.619E+01 0.444E+01 -.324E+01 0.770E-04 -.133E-03 -.298E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.221E+01 0.230E-03 -.786E-04 -.193E-03 -.499E+02 0.311E+02 -.393E+01 0.561E+02 -.355E+02 0.719E+01 -.619E+01 0.444E+01 -.324E+01 0.770E-04 -.133E-03 -.298E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.221E+01 0.230E-03 -.786E-04 -.193E-03 0.563E+02 0.510E+02 0.565E+02 -.624E+02 -.560E+02 -.593E+02 0.605E+01 0.501E+01 0.281E+01 0.570E-03 0.282E-03 -.377E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.275E+00 0.269E-03 0.691E-04 -.522E-03 0.563E+02 0.510E+02 0.565E+02 -.624E+02 -.560E+02 -.593E+02 0.605E+01 0.501E+01 0.281E+01 0.570E-03 0.282E-03 -.377E-03 -.346E+02 -.241E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.275E+00 0.269E-03 0.691E-04 -.522E-03 0.252E+02 -.581E+02 0.225E+02 -.281E+02 0.655E+02 -.231E+02 0.290E+01 -.732E+01 0.624E+00 0.393E-03 -.594E-03 -.540E-03 -.888E+01 0.223E+02 0.190E+03 0.949E+01 -.277E+02 -.195E+03 -.596E+00 0.546E+01 0.477E+01 0.181E-04 -.118E-02 -.967E-03 0.252E+02 -.581E+02 0.225E+02 -.281E+02 0.655E+02 -.231E+02 0.290E+01 -.732E+01 0.624E+00 0.393E-03 -.594E-03 -.540E-03 -.888E+01 0.223E+02 0.190E+03 0.949E+01 -.277E+02 -.195E+03 -.596E+00 0.546E+01 0.477E+01 0.181E-04 -.118E-02 -.967E-03 -.680E+02 -.196E+02 0.742E+02 0.752E+02 0.210E+02 -.773E+02 -.723E+01 -.146E+01 0.311E+01 0.241E-03 -.125E-04 -.102E-02 0.121E+01 -.233E+01 0.162E+03 -.460E+01 0.287E+01 -.167E+03 0.341E+01 -.527E+00 0.472E+01 -.483E-03 0.120E-03 -.864E-03 -.680E+02 -.196E+02 0.742E+02 0.752E+02 0.210E+02 -.773E+02 -.723E+01 -.146E+01 0.311E+01 0.241E-03 -.125E-04 -.102E-02 0.121E+01 -.233E+01 0.162E+03 -.460E+01 0.287E+01 -.167E+03 0.341E+01 -.527E+00 0.472E+01 -.483E-03 0.120E-03 -.864E-03 0.295E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.377E+01 0.380E+01 -.842E-04 -.103E-03 -.108E-02 -.599E+02 -.337E+02 0.115E+03 0.667E+02 0.377E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.579E-03 -.175E-03 -.409E-03 0.295E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.859E+02 0.214E+01 0.377E+01 0.380E+01 -.842E-04 -.103E-03 -.108E-02 -.599E+02 -.337E+02 0.115E+03 0.667E+02 0.377E+02 -.116E+03 -.683E+01 -.396E+01 0.163E+01 -.579E-03 -.175E-03 -.409E-03 0.318E+01 -.208E+02 -.402E+02 -.437E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.569E+01 0.389E-04 -.206E-03 -.318E-04 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.311E+00 0.720E+01 0.243E+01 0.177E-03 -.142E-04 -.672E-04 0.318E+01 -.208E+02 -.402E+02 -.437E+01 0.251E+02 0.345E+02 0.120E+01 -.426E+01 0.569E+01 0.389E-04 -.206E-03 -.318E-04 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.311E+00 0.720E+01 0.243E+01 0.177E-03 -.142E-04 -.672E-04 -.491E+02 0.136E+02 -.104E+03 0.553E+02 -.175E+02 0.102E+03 -.621E+01 0.397E+01 0.141E+01 -.622E-04 0.846E-04 -.292E-03 -.510E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.217E-03 -.952E-04 -.188E-03 -.491E+02 0.136E+02 -.104E+03 0.553E+02 -.175E+02 0.102E+03 -.621E+01 0.397E+01 0.141E+01 -.622E-04 0.846E-04 -.292E-03 -.510E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.317E+01 0.217E-03 -.952E-04 -.188E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 -.186E-03 -.200E-03 -.317E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.975E-05 -.629E-04 -.210E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.597E+01 0.399E+01 0.156E+01 -.186E-03 -.200E-03 -.317E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.975E-05 -.629E-04 -.210E-03 -.329E+01 -.137E+02 -.487E+02 0.439E+01 0.175E+02 0.435E+02 -.113E+01 -.378E+01 0.520E+01 0.527E-04 -.184E-05 -.363E-03 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.386E-01 0.743E+01 0.215E+01 -.160E-03 0.140E-04 -.155E-03 -.329E+01 -.137E+02 -.487E+02 0.439E+01 0.175E+02 0.435E+02 -.113E+01 -.378E+01 0.520E+01 0.527E-04 -.184E-05 -.363E-03 -.127E+02 0.653E+02 -.152E+03 0.128E+02 -.727E+02 0.150E+03 -.386E-01 0.743E+01 0.215E+01 -.160E-03 0.140E-04 -.155E-03 0.598E+02 -.548E+02 -.210E+03 -.658E+02 0.603E+02 0.212E+03 0.607E+01 -.547E+01 -.214E+01 0.196E-05 -.157E-03 0.470E-04 0.385E+02 0.112E+02 -.381E+01 -.452E+02 -.128E+02 -.244E+00 0.664E+01 0.164E+01 0.402E+01 -.767E-04 0.539E-04 -.326E-03 0.598E+02 -.548E+02 -.210E+03 -.658E+02 0.603E+02 0.212E+03 0.607E+01 -.547E+01 -.214E+01 0.196E-05 -.157E-03 0.470E-04 0.385E+02 0.112E+02 -.381E+01 -.452E+02 -.128E+02 -.244E+00 0.664E+01 0.164E+01 0.402E+01 -.767E-04 0.539E-04 -.326E-03 -.106E+02 0.532E+02 -.246E+03 0.116E+02 -.589E+02 0.252E+03 -.107E+01 0.575E+01 -.610E+01 0.216E-03 0.125E-05 -.688E-04 -.332E+02 0.223E+02 -.633E+01 0.395E+02 -.250E+02 0.245E+01 -.633E+01 0.271E+01 0.385E+01 0.664E-04 0.268E-04 -.326E-03 -.106E+02 0.532E+02 -.246E+03 0.116E+02 -.589E+02 0.252E+03 -.107E+01 0.575E+01 -.610E+01 0.216E-03 0.125E-05 -.688E-04 -.332E+02 0.223E+02 -.633E+01 0.395E+02 -.250E+02 0.245E+01 -.633E+01 0.271E+01 0.385E+01 0.664E-04 0.268E-04 -.326E-03 ----------------------------------------------------------------------------------------------- -.156E+01 0.369E+02 0.151E+03 0.178E-12 -.242E-12 -.171E-11 0.151E+01 -.369E+02 -.151E+03 0.322E-01 -.143E-02 -.940E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22157 -0.12219 15.13570 -0.013189 -0.006988 0.011804 3.38367 4.82811 15.13570 -0.013189 -0.006988 0.011804 6.94959 9.13824 21.22719 -0.006475 -0.011318 -0.005471 3.34436 4.18794 21.22719 -0.006475 -0.011318 -0.005471 3.25144 8.19425 19.00948 -0.012642 0.011634 0.013904 3.81732 1.51207 12.62280 -0.020209 -0.019243 0.058352 6.85668 3.24395 19.00948 -0.012642 0.011634 0.013904 0.21208 6.46236 12.62280 -0.020209 -0.019243 0.058352 0.89075 2.45571 18.78820 -0.000168 -0.000562 -0.003177 6.32142 7.39709 12.30506 0.038171 -0.028340 -0.009156 4.49598 7.40601 18.78820 -0.000168 -0.000562 -0.003177 2.71619 2.44680 12.30506 0.038171 -0.028340 -0.009156 3.33374 8.74459 20.48041 0.000320 -0.004494 -0.014110 3.90097 0.35236 11.76955 0.005094 0.029730 0.009298 6.93898 3.79430 20.48041 0.000320 -0.004494 -0.014110 0.29574 5.30265 11.76955 0.005094 0.029730 0.009298 3.11773 9.33949 18.13842 0.002964 -0.001252 -0.001437 3.57361 0.99200 14.09679 0.013405 0.028491 -0.051060 6.72297 4.38919 18.13842 0.002964 -0.001252 -0.001437 -0.03163 5.94230 14.09679 0.013405 0.028491 -0.051060 2.08872 7.27630 18.95633 -0.008755 -0.001837 -0.004858 5.11862 2.27996 12.69922 -0.027560 -0.010086 -0.020395 5.69396 2.32601 18.95633 -0.008755 -0.001837 -0.004858 1.51339 7.23025 12.69922 -0.027560 -0.010086 -0.020395 1.12631 0.60548 16.57400 -0.012426 0.018411 0.001237 5.42817 8.79299 14.20715 -0.004325 0.016631 0.003094 4.73155 5.55577 16.57400 -0.012426 0.018411 0.001237 1.82294 3.84269 14.20715 -0.004325 0.016631 0.003094 1.84988 5.17271 16.63294 0.008980 -0.009538 -0.003623 4.89793 4.59609 13.88965 0.004186 -0.003536 -0.014294 5.45512 0.22241 16.63294 0.008980 -0.009538 -0.003623 1.29270 9.54638 13.88965 0.004186 -0.003536 -0.014294 0.52671 7.71011 15.88177 -0.019273 -0.031788 -0.036654 6.71212 1.88883 14.63476 0.025776 -0.011458 0.022315 4.13194 2.75981 15.88177 -0.019273 -0.031788 -0.036654 3.10688 6.83913 14.63476 0.025776 -0.011458 0.022315 1.27417 0.58676 20.65404 -0.021436 -0.008014 -0.002937 1.25647 7.88706 21.99820 -0.004989 -0.010673 -0.002593 4.87941 5.53705 20.65404 -0.021436 -0.008014 -0.002937 4.86170 2.93676 21.99820 -0.004989 -0.010673 -0.002593 1.77108 5.50658 20.77670 0.008669 0.000816 -0.011508 1.84404 2.91289 21.97889 0.013439 -0.020533 0.008559 5.37632 0.55629 20.77670 0.008669 0.000816 -0.011508 5.44928 7.86318 21.97889 0.013439 -0.020533 0.008559 3.44018 5.11322 23.15769 -0.000762 0.001394 0.001144 3.31056 3.37875 19.39863 0.015863 0.001491 -0.000432 7.04542 0.16292 23.15769 -0.000762 0.001394 0.001144 6.91580 8.32905 19.39863 0.015863 0.001491 -0.000432 0.93795 1.34107 17.18366 0.002443 -0.005743 -0.005903 5.75589 8.26116 13.37015 0.010148 -0.009689 0.004154 4.54318 6.29136 17.18366 0.002443 -0.005743 -0.005903 2.15066 3.31087 13.37015 0.010148 -0.009689 0.004154 1.85439 0.09412 16.97611 0.007545 -0.004709 0.007160 4.74095 9.44702 13.91335 0.005351 -0.004975 0.007792 5.45963 5.04441 16.97611 0.007545 -0.004709 0.007160 1.13572 4.49672 13.91335 0.005351 -0.004975 0.007792 1.13098 4.60188 16.30225 0.004758 -0.003816 0.000444 5.74874 5.12484 13.92047 0.008626 0.003828 0.001137 4.73621 9.55217 16.30225 0.004758 -0.003816 0.000444 2.14351 0.17454 13.92047 0.008626 0.003828 0.001137 1.47079 6.08173 16.54395 0.002310 -0.000821 0.001407 4.99392 3.83691 13.24219 0.000074 0.004769 0.007177 5.07603 1.13144 16.54395 0.002310 -0.000821 0.001407 1.38869 8.78720 13.24219 0.000074 0.004769 0.007177 1.41654 7.88506 15.49504 0.014454 0.003787 0.002614 6.10774 1.99430 13.79580 -0.004644 0.007460 -0.011257 5.02177 2.93477 15.49504 0.014454 0.003787 0.002614 2.50251 6.94459 13.79580 -0.004644 0.007460 -0.011257 0.17063 7.02689 15.17463 0.012834 0.025248 0.028805 0.33228 2.37161 14.42498 -0.003859 -0.000403 0.002765 3.77587 2.07659 15.17463 0.012834 0.025248 0.028805 3.93751 7.32191 14.42498 -0.003859 -0.000403 0.002765 1.11445 1.17803 19.85551 0.004828 0.005044 -0.001611 1.22400 6.94892 21.66823 -0.006279 0.008942 -0.001598 4.71968 6.12832 19.85551 0.004828 0.005044 -0.001611 4.82924 1.99862 21.66823 -0.006279 0.008942 -0.001598 2.09553 0.05932 20.45415 0.006286 -0.002660 0.003220 2.09665 8.20361 21.56105 0.006262 -0.000414 0.004365 5.70077 5.00961 20.45415 0.006286 -0.002660 0.003220 5.70189 3.25331 21.56105 0.006262 -0.000414 0.004365 0.96212 4.96237 20.55393 -0.007016 -0.001213 -0.000945 0.99650 3.21800 21.56060 -0.020819 0.006671 -0.008918 4.56735 0.01207 20.55393 -0.007016 -0.001213 -0.000945 4.60174 8.16830 21.56060 -0.020819 0.006671 -0.008918 1.93982 6.10245 19.96355 -0.004755 0.001747 0.007883 1.84475 1.96389 21.68953 0.008602 0.013208 0.010047 5.54505 1.15215 19.96355 -0.004755 0.001747 0.007883 5.44998 6.91419 21.68953 0.008602 0.013208 0.010047 2.73381 5.72551 23.42576 -0.000822 0.007407 -0.003582 2.48974 3.16632 18.89519 -0.010017 0.005335 -0.001283 6.33904 0.77522 23.42576 -0.000822 0.007407 -0.003582 6.09498 8.11662 18.89519 -0.010017 0.005335 -0.001283 -0.06588 -0.48782 23.87385 -0.015748 0.007919 -0.003270 0.49326 7.98453 18.91301 -0.005221 0.004138 0.001392 3.53936 4.46247 23.87385 -0.015748 0.007919 -0.003270 4.09849 3.03423 18.91301 -0.005221 0.004138 0.001392 ----------------------------------------------------------------------------------- total drift: -0.024087 0.001568 -0.020010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7802175761 eV energy without entropy= -504.7802175758 energy(sigma->0) = -504.78021758 d Force = 0.4010828E-03[ 0.262E-03, 0.541E-03] d Energy = 0.4501091E-03-0.490E-04 d Force =-0.5293414E+01[-0.529E+01,-0.529E+01] d Ewald =-0.5293414E+01-0.596E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1452665E-02 (-0.9147558E-01) number of electron 320.0000004 magnetization augmentation part 24.2901132 magnetization free energy = -0.499465356871E+03 energy without entropy= -0.499465356871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1784905E-02 (-0.1935593E-02) number of electron 320.0000004 magnetization augmentation part 24.2903367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.499467141776E+03 energy without entropy= -0.499467141776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9544009E-04 (-0.4030747E-04) number of electron 320.0000004 magnetization augmentation part 24.2903299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0003 1.9090 free energy = -0.499467046336E+03 energy without entropy= -0.499467046336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6793973E-05 (-0.3203422E-04) number of electron 320.0000004 magnetization augmentation part 24.2904123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.0649 0.9799 0.9799 free energy = -0.499467039542E+03 energy without entropy= -0.499467039542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2226432E-05 (-0.6525657E-05) number of electron 320.0000004 magnetization augmentation part 24.2904123 magnetization free energy = -0.499467037316E+03 energy without entropy= -0.499467037316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6416 2 -41.6416 3 -44.6018 4 -44.6018 5-100.0673 6 -96.0368 7-100.0673 8 -96.0368 9 -79.8381 10 -75.7092 11 -79.8381 12 -75.7092 13 -80.1644 14 -75.3042 15 -80.1644 16 -75.3042 17 -79.4033 18 -76.1659 19 -79.4033 20 -76.1659 21 -79.7458 22 -75.9456 23 -79.7458 24 -75.9456 25 -78.5500 26 -77.0877 27 -78.5500 28 -77.0877 29 -78.3989 30 -76.6590 31 -78.3989 32 -76.6590 33 -77.5310 34 -77.2947 35 -77.5310 36 -77.2947 37 -80.7432 38 -80.7232 39 -80.7432 40 -80.7232 41 -80.6967 42 -80.5345 43 -80.6967 44 -80.5345 45 -81.6503 46 -79.8832 47 -81.6503 48 -79.8832 49 -42.4823 50 -39.3888 51 -42.4823 52 -39.3888 53 -42.3292 54 -40.5029 55 -42.3292 56 -40.5029 57 -42.2753 58 -39.8342 59 -42.2753 60 -39.8342 61 -41.8462 62 -39.7757 63 -41.8462 64 -39.7757 65 -41.3646 66 -39.7306 67 -41.3646 68 -39.7306 69 -39.9813 70 -41.0131 71 -39.9813 72 -41.0131 73 -43.7470 74 -44.1615 75 -43.7470 76 -44.1615 77 -44.0983 78 -44.1147 79 -44.0983 80 -44.1147 81 -44.0211 82 -44.0822 83 -44.0211 84 -44.0822 85 -43.4398 86 -44.0014 87 -43.4398 88 -44.0014 89 -45.5078 90 -43.2715 91 -45.5078 92 -43.2715 93 -45.4708 94 -43.2259 95 -45.4708 96 -43.2259 E-fermi : -1.7139 XC(G=0): -4.2231 alpha+bet : -3.1374 Fermi energy: -1.7139174378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5143 2.00000 2 -28.4963 2.00000 3 -26.3517 2.00000 4 -26.3426 2.00000 5 -25.7093 2.00000 6 -25.6135 2.00000 7 -25.5131 2.00000 8 -25.4299 2.00000 9 -25.3997 2.00000 10 -25.1724 2.00000 11 -25.0469 2.00000 12 -25.0004 2.00000 13 -24.6076 2.00000 14 -24.6002 2.00000 15 -24.4307 2.00000 16 -24.4085 2.00000 17 -24.3726 2.00000 18 -24.3548 2.00000 19 -24.3137 2.00000 20 -24.3011 2.00000 21 -24.1306 2.00000 22 -24.0251 2.00000 23 -23.3100 2.00000 24 -23.2865 2.00000 25 -23.1285 2.00000 26 -23.1272 2.00000 27 -22.1510 2.00000 28 -22.1495 2.00000 29 -21.8329 2.00000 30 -21.8256 2.00000 31 -21.6228 2.00000 32 -21.5393 2.00000 33 -21.3152 2.00000 34 -21.2046 2.00000 35 -20.3784 2.00000 36 -20.3155 2.00000 37 -20.2984 2.00000 38 -20.2678 2.00000 39 -20.0818 2.00000 40 -20.0086 2.00000 41 -14.8292 2.00000 42 -14.4323 2.00000 43 -14.2177 2.00000 44 -14.1952 2.00000 45 -13.8480 2.00000 46 -13.7222 2.00000 47 -13.4539 2.00000 48 -13.1175 2.00000 49 -12.9433 2.00000 50 -12.8254 2.00000 51 -12.8150 2.00000 52 -12.7932 2.00000 53 -12.5815 2.00000 54 -12.5496 2.00000 55 -12.0559 2.00000 56 -11.8468 2.00000 57 -11.7580 2.00000 58 -11.6249 2.00000 59 -11.5687 2.00000 60 -11.3260 2.00000 61 -11.2965 2.00000 62 -11.2118 2.00000 63 -11.0224 2.00000 64 -10.8330 2.00000 65 -10.8152 2.00000 66 -10.7185 2.00000 67 -10.6939 2.00000 68 -10.6811 2.00000 69 -10.5797 2.00000 70 -10.4556 2.00000 71 -10.3914 2.00000 72 -10.2147 2.00000 73 -10.1536 2.00000 74 -10.0491 2.00000 75 -10.0252 2.00000 76 -10.0113 2.00000 77 -9.9686 2.00000 78 -9.7751 2.00000 79 -9.7479 2.00000 80 -9.7361 2.00000 81 -9.7347 2.00000 82 -9.6110 2.00000 83 -9.5901 2.00000 84 -9.4835 2.00000 85 -9.1761 2.00000 86 -8.8716 2.00000 87 -8.7196 2.00000 88 -8.6810 2.00000 89 -8.4954 2.00000 90 -8.4799 2.00000 91 -8.4749 2.00000 92 -8.3503 2.00000 93 -8.3389 2.00000 94 -8.3068 2.00000 95 -8.2000 2.00000 96 -8.1524 2.00000 97 -8.0821 2.00000 98 -8.0796 2.00000 99 -7.9583 2.00000 100 -7.9579 2.00000 101 -7.8930 2.00000 102 -7.8858 2.00000 103 -7.8786 2.00000 104 -7.8339 2.00000 105 -7.8045 2.00000 106 -7.8022 2.00000 107 -7.7380 2.00000 108 -7.7300 2.00000 109 -7.7104 2.00000 110 -7.5024 2.00000 111 -7.4979 2.00000 112 -7.4637 2.00000 113 -7.4303 2.00000 114 -7.3143 2.00000 115 -7.1348 2.00000 116 -6.9330 2.00000 117 -6.8033 2.00000 118 -6.7810 2.00000 119 -6.7633 2.00000 120 -6.7180 2.00000 121 -6.6983 2.00000 122 -6.6651 2.00000 123 -6.4895 2.00000 124 -6.4843 2.00000 125 -6.3299 2.00000 126 -6.3208 2.00000 127 -6.2227 2.00000 128 -6.2178 2.00000 129 -6.1681 2.00000 130 -6.0492 2.00000 131 -6.0279 2.00000 132 -5.9674 2.00000 133 -5.3792 2.00000 134 -5.3078 2.00000 135 -5.3061 2.00000 136 -5.1930 2.00000 137 -5.0207 2.00000 138 -4.9570 2.00000 139 -4.8459 2.00000 140 -4.7661 2.00000 141 -4.5059 2.00000 142 -4.4833 2.00000 143 -4.4236 2.00000 144 -4.2826 2.00000 145 -4.2643 2.00000 146 -4.1489 2.00000 147 -3.9342 2.00000 148 -3.9107 2.00000 149 -3.8120 2.00000 150 -3.8009 2.00000 151 -3.7026 2.00000 152 -3.6772 2.00000 153 -3.5717 2.00000 154 -3.4330 2.00000 155 -2.4698 2.00000 156 -2.4086 2.00000 157 -2.2545 2.00000 158 -2.1525 2.00000 159 -1.9545 2.00000 160 -1.9281 2.00000 161 -1.5023 0.00000 162 -0.2941 0.00000 163 0.0068 0.00000 164 0.3687 0.00000 165 1.0519 0.00000 166 1.2630 0.00000 167 1.5206 0.00000 168 1.8601 0.00000 169 1.9763 0.00000 170 1.9815 0.00000 171 2.0012 0.00000 172 2.2453 0.00000 173 2.4701 0.00000 174 2.5259 0.00000 175 2.6981 0.00000 176 2.7723 0.00000 177 2.8691 0.00000 178 2.9692 0.00000 179 3.0011 0.00000 180 3.0258 0.00000 181 3.0265 0.00000 182 3.1853 0.00000 183 3.2067 0.00000 184 3.2883 0.00000 185 3.3801 0.00000 186 3.4918 0.00000 187 3.5745 0.00000 188 3.7646 0.00000 189 3.7817 0.00000 190 3.7988 0.00000 191 3.8176 0.00000 192 3.9545 0.00000 193 4.1337 0.00000 194 4.1466 0.00000 195 4.1552 0.00000 196 4.2266 0.00000 197 4.3033 0.00000 198 4.4860 0.00000 199 4.5405 0.00000 200 4.6384 0.00000 201 4.7264 0.00000 202 4.9762 0.00000 203 4.9907 0.00000 204 5.0544 0.00000 205 5.1809 0.00000 206 5.2437 0.00000 207 5.2966 0.00000 208 5.2986 0.00000 209 5.3500 0.00000 210 5.3581 0.00000 211 5.4872 0.00000 212 5.5121 0.00000 213 5.5702 0.00000 214 5.5900 0.00000 215 5.6524 0.00000 216 5.6724 0.00000 217 5.7456 0.00000 218 5.7935 0.00000 219 5.8283 0.00000 220 5.8860 0.00000 221 5.8964 0.00000 222 5.9750 0.00000 223 5.9882 0.00000 224 6.0710 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5077 2.00000 2 -28.4986 2.00000 3 -26.3490 2.00000 4 -26.3444 2.00000 5 -25.6907 2.00000 6 -25.6449 2.00000 7 -25.4886 2.00000 8 -25.4489 2.00000 9 -25.3540 2.00000 10 -25.2409 2.00000 11 -25.0399 2.00000 12 -25.0175 2.00000 13 -24.6607 2.00000 14 -24.6488 2.00000 15 -24.4260 2.00000 16 -24.4236 2.00000 17 -24.4134 2.00000 18 -24.4108 2.00000 19 -24.1991 2.00000 20 -24.1665 2.00000 21 -24.1078 2.00000 22 -24.0292 2.00000 23 -23.3051 2.00000 24 -23.2933 2.00000 25 -23.1283 2.00000 26 -23.1277 2.00000 27 -22.1474 2.00000 28 -22.1463 2.00000 29 -21.8616 2.00000 30 -21.8611 2.00000 31 -21.5777 2.00000 32 -21.5355 2.00000 33 -21.2790 2.00000 34 -21.2268 2.00000 35 -20.3620 2.00000 36 -20.3252 2.00000 37 -20.2997 2.00000 38 -20.2897 2.00000 39 -20.0584 2.00000 40 -20.0218 2.00000 41 -14.8025 2.00000 42 -14.6258 2.00000 43 -14.2125 2.00000 44 -14.2007 2.00000 45 -13.8529 2.00000 46 -13.7745 2.00000 47 -13.3096 2.00000 48 -13.2491 2.00000 49 -13.0672 2.00000 50 -13.0097 2.00000 51 -12.7630 2.00000 52 -12.7322 2.00000 53 -12.5540 2.00000 54 -12.4900 2.00000 55 -11.9694 2.00000 56 -11.9185 2.00000 57 -11.5877 2.00000 58 -11.5135 2.00000 59 -11.4748 2.00000 60 -11.2748 2.00000 61 -11.2462 2.00000 62 -11.2165 2.00000 63 -10.9719 2.00000 64 -10.8549 2.00000 65 -10.8184 2.00000 66 -10.7725 2.00000 67 -10.7164 2.00000 68 -10.6338 2.00000 69 -10.5645 2.00000 70 -10.4706 2.00000 71 -10.2755 2.00000 72 -10.2015 2.00000 73 -10.0994 2.00000 74 -10.0595 2.00000 75 -10.0237 2.00000 76 -9.9877 2.00000 77 -9.9580 2.00000 78 -9.9561 2.00000 79 -9.7688 2.00000 80 -9.7543 2.00000 81 -9.6801 2.00000 82 -9.5720 2.00000 83 -9.5594 2.00000 84 -9.4612 2.00000 85 -9.1239 2.00000 86 -8.8806 2.00000 87 -8.8016 2.00000 88 -8.6996 2.00000 89 -8.5631 2.00000 90 -8.5398 2.00000 91 -8.3864 2.00000 92 -8.3574 2.00000 93 -8.3050 2.00000 94 -8.2715 2.00000 95 -8.1943 2.00000 96 -8.1197 2.00000 97 -8.0886 2.00000 98 -8.0814 2.00000 99 -8.0442 2.00000 100 -8.0214 2.00000 101 -7.9972 2.00000 102 -7.9604 2.00000 103 -7.9199 2.00000 104 -7.8153 2.00000 105 -7.7998 2.00000 106 -7.7456 2.00000 107 -7.7366 2.00000 108 -7.6907 2.00000 109 -7.6413 2.00000 110 -7.5324 2.00000 111 -7.4787 2.00000 112 -7.4743 2.00000 113 -7.4386 2.00000 114 -7.4260 2.00000 115 -7.0713 2.00000 116 -7.0273 2.00000 117 -6.8292 2.00000 118 -6.8182 2.00000 119 -6.7243 2.00000 120 -6.7031 2.00000 121 -6.6773 2.00000 122 -6.6304 2.00000 123 -6.4167 2.00000 124 -6.4064 2.00000 125 -6.3386 2.00000 126 -6.3239 2.00000 127 -6.2830 2.00000 128 -6.1923 2.00000 129 -6.1680 2.00000 130 -6.1603 2.00000 131 -6.0829 2.00000 132 -6.0606 2.00000 133 -5.3816 2.00000 134 -5.3493 2.00000 135 -5.2939 2.00000 136 -5.2067 2.00000 137 -4.9959 2.00000 138 -4.9595 2.00000 139 -4.8288 2.00000 140 -4.7966 2.00000 141 -4.5010 2.00000 142 -4.4992 2.00000 143 -4.3646 2.00000 144 -4.3094 2.00000 145 -4.2704 2.00000 146 -4.2253 2.00000 147 -3.9484 2.00000 148 -3.9411 2.00000 149 -3.7863 2.00000 150 -3.7751 2.00000 151 -3.7018 2.00000 152 -3.6986 2.00000 153 -3.5259 2.00000 154 -3.4572 2.00000 155 -2.4407 2.00000 156 -2.4117 2.00000 157 -2.2253 2.00000 158 -2.1749 2.00000 159 -1.9552 2.00000 160 -1.9427 2.00000 161 -1.1559 0.00000 162 -0.4472 0.00000 163 0.3533 0.00000 164 0.4477 0.00000 165 0.7685 0.00000 166 1.1717 0.00000 167 1.5234 0.00000 168 1.6363 0.00000 169 1.8129 0.00000 170 1.8726 0.00000 171 2.1969 0.00000 172 2.3621 0.00000 173 2.4743 0.00000 174 2.4965 0.00000 175 2.6044 0.00000 176 2.7407 0.00000 177 2.7890 0.00000 178 2.9294 0.00000 179 3.0851 0.00000 180 3.0998 0.00000 181 3.1500 0.00000 182 3.1705 0.00000 183 3.3154 0.00000 184 3.3877 0.00000 185 3.3960 0.00000 186 3.4982 0.00000 187 3.5435 0.00000 188 3.7142 0.00000 189 3.7929 0.00000 190 3.8492 0.00000 191 3.9094 0.00000 192 4.0587 0.00000 193 4.2043 0.00000 194 4.2505 0.00000 195 4.3112 0.00000 196 4.3746 0.00000 197 4.4747 0.00000 198 4.5270 0.00000 199 4.6415 0.00000 200 4.6570 0.00000 201 4.8265 0.00000 202 4.8322 0.00000 203 4.8984 0.00000 204 5.0007 0.00000 205 5.0267 0.00000 206 5.1340 0.00000 207 5.1671 0.00000 208 5.2316 0.00000 209 5.3036 0.00000 210 5.4118 0.00000 211 5.4331 0.00000 212 5.5242 0.00000 213 5.5475 0.00000 214 5.5670 0.00000 215 5.6664 0.00000 216 5.6805 0.00000 217 5.7589 0.00000 218 5.7949 0.00000 219 5.8140 0.00000 220 5.8587 0.00000 221 5.9083 0.00000 222 5.9470 0.00000 223 6.0259 0.00000 224 6.0379 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5053 2.00000 2 -28.5053 2.00000 3 -26.3470 2.00000 4 -26.3470 2.00000 5 -25.6557 2.00000 6 -25.6557 2.00000 7 -25.5282 2.00000 8 -25.5282 2.00000 9 -25.2041 2.00000 10 -25.2041 2.00000 11 -25.0600 2.00000 12 -25.0600 2.00000 13 -24.6023 2.00000 14 -24.6023 2.00000 15 -24.4197 2.00000 16 -24.4197 2.00000 17 -24.3631 2.00000 18 -24.3631 2.00000 19 -24.3085 2.00000 20 -24.3085 2.00000 21 -24.0731 2.00000 22 -24.0731 2.00000 23 -23.2986 2.00000 24 -23.2986 2.00000 25 -23.1280 2.00000 26 -23.1280 2.00000 27 -22.1503 2.00000 28 -22.1503 2.00000 29 -21.8306 2.00000 30 -21.8306 2.00000 31 -21.5788 2.00000 32 -21.5788 2.00000 33 -21.2642 2.00000 34 -21.2642 2.00000 35 -20.3434 2.00000 36 -20.3434 2.00000 37 -20.2819 2.00000 38 -20.2819 2.00000 39 -20.0463 2.00000 40 -20.0463 2.00000 41 -14.6832 2.00000 42 -14.6832 2.00000 43 -14.2069 2.00000 44 -14.2069 2.00000 45 -13.6118 2.00000 46 -13.6118 2.00000 47 -13.4209 2.00000 48 -13.4209 2.00000 49 -12.8910 2.00000 50 -12.8910 2.00000 51 -12.8000 2.00000 52 -12.8000 2.00000 53 -12.6065 2.00000 54 -12.6065 2.00000 55 -11.9011 2.00000 56 -11.9011 2.00000 57 -11.6338 2.00000 58 -11.6338 2.00000 59 -11.4736 2.00000 60 -11.4736 2.00000 61 -11.2782 2.00000 62 -11.2782 2.00000 63 -10.9078 2.00000 64 -10.9078 2.00000 65 -10.7652 2.00000 66 -10.7652 2.00000 67 -10.7438 2.00000 68 -10.7438 2.00000 69 -10.5621 2.00000 70 -10.5621 2.00000 71 -10.2738 2.00000 72 -10.2738 2.00000 73 -10.0749 2.00000 74 -10.0749 2.00000 75 -10.0183 2.00000 76 -10.0183 2.00000 77 -9.8228 2.00000 78 -9.8228 2.00000 79 -9.7196 2.00000 80 -9.7196 2.00000 81 -9.6970 2.00000 82 -9.6970 2.00000 83 -9.5769 2.00000 84 -9.5769 2.00000 85 -8.9947 2.00000 86 -8.9947 2.00000 87 -8.6932 2.00000 88 -8.6932 2.00000 89 -8.5042 2.00000 90 -8.5042 2.00000 91 -8.4365 2.00000 92 -8.4365 2.00000 93 -8.3176 2.00000 94 -8.3176 2.00000 95 -8.1416 2.00000 96 -8.1416 2.00000 97 -8.0815 2.00000 98 -8.0815 2.00000 99 -8.0046 2.00000 100 -8.0046 2.00000 101 -7.9362 2.00000 102 -7.9362 2.00000 103 -7.8333 2.00000 104 -7.8333 2.00000 105 -7.7450 2.00000 106 -7.7450 2.00000 107 -7.7190 2.00000 108 -7.7190 2.00000 109 -7.5657 2.00000 110 -7.5657 2.00000 111 -7.4611 2.00000 112 -7.4611 2.00000 113 -7.4355 2.00000 114 -7.4355 2.00000 115 -7.0828 2.00000 116 -7.0828 2.00000 117 -6.8716 2.00000 118 -6.8716 2.00000 119 -6.6979 2.00000 120 -6.6979 2.00000 121 -6.6786 2.00000 122 -6.6786 2.00000 123 -6.4402 2.00000 124 -6.4402 2.00000 125 -6.2974 2.00000 126 -6.2974 2.00000 127 -6.1970 2.00000 128 -6.1970 2.00000 129 -6.1532 2.00000 130 -6.1532 2.00000 131 -6.0038 2.00000 132 -6.0038 2.00000 133 -5.3213 2.00000 134 -5.3213 2.00000 135 -5.2403 2.00000 136 -5.2403 2.00000 137 -5.0039 2.00000 138 -5.0039 2.00000 139 -4.7988 2.00000 140 -4.7988 2.00000 141 -4.4839 2.00000 142 -4.4839 2.00000 143 -4.3277 2.00000 144 -4.3277 2.00000 145 -4.2555 2.00000 146 -4.2555 2.00000 147 -3.9386 2.00000 148 -3.9386 2.00000 149 -3.7760 2.00000 150 -3.7760 2.00000 151 -3.7187 2.00000 152 -3.7187 2.00000 153 -3.4949 2.00000 154 -3.4949 2.00000 155 -2.4307 2.00000 156 -2.4307 2.00000 157 -2.2031 2.00000 158 -2.2031 2.00000 159 -1.9472 2.00000 160 -1.9472 2.00000 161 -1.0814 0.00000 162 -1.0814 0.00000 163 0.4203 0.00000 164 0.4203 0.00000 165 1.2379 0.00000 166 1.2379 0.00000 167 1.5893 0.00000 168 1.5893 0.00000 169 1.9083 0.00000 170 1.9083 0.00000 171 2.1740 0.00000 172 2.1740 0.00000 173 2.4868 0.00000 174 2.4868 0.00000 175 2.6648 0.00000 176 2.6648 0.00000 177 2.9109 0.00000 178 2.9109 0.00000 179 3.0301 0.00000 180 3.0301 0.00000 181 3.1242 0.00000 182 3.1242 0.00000 183 3.2469 0.00000 184 3.2469 0.00000 185 3.4298 0.00000 186 3.4298 0.00000 187 3.6086 0.00000 188 3.6086 0.00000 189 3.7616 0.00000 190 3.7616 0.00000 191 3.9496 0.00000 192 3.9496 0.00000 193 4.2941 0.00000 194 4.2941 0.00000 195 4.4198 0.00000 196 4.4198 0.00000 197 4.5090 0.00000 198 4.5090 0.00000 199 4.6176 0.00000 200 4.6176 0.00000 201 4.7823 0.00000 202 4.7823 0.00000 203 4.9563 0.00000 204 4.9563 0.00000 205 5.0217 0.00000 206 5.0217 0.00000 207 5.2072 0.00000 208 5.2072 0.00000 209 5.2314 0.00000 210 5.2314 0.00000 211 5.4556 0.00000 212 5.4556 0.00000 213 5.5495 0.00000 214 5.5495 0.00000 215 5.6350 0.00000 216 5.6350 0.00000 217 5.7093 0.00000 218 5.7093 0.00000 219 5.8444 0.00000 220 5.8444 0.00000 221 5.9286 0.00000 222 5.9286 0.00000 223 5.9826 0.00000 224 5.9826 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5033 2.00000 2 -28.5029 2.00000 3 -26.3478 2.00000 4 -26.3455 2.00000 5 -25.6507 2.00000 6 -25.6353 2.00000 7 -25.5526 2.00000 8 -25.5435 2.00000 9 -25.2030 2.00000 10 -25.1801 2.00000 11 -25.0831 2.00000 12 -25.0720 2.00000 13 -24.6648 2.00000 14 -24.6630 2.00000 15 -24.4224 2.00000 16 -24.4195 2.00000 17 -24.4178 2.00000 18 -24.4095 2.00000 19 -24.1856 2.00000 20 -24.1846 2.00000 21 -24.0648 2.00000 22 -24.0592 2.00000 23 -23.3060 2.00000 24 -23.2919 2.00000 25 -23.1295 2.00000 26 -23.1273 2.00000 27 -22.1486 2.00000 28 -22.1453 2.00000 29 -21.8699 2.00000 30 -21.8578 2.00000 31 -21.5660 2.00000 32 -21.5336 2.00000 33 -21.2843 2.00000 34 -21.2298 2.00000 35 -20.3643 2.00000 36 -20.3255 2.00000 37 -20.2967 2.00000 38 -20.2900 2.00000 39 -20.0644 2.00000 40 -20.0156 2.00000 41 -14.7553 2.00000 42 -14.7090 2.00000 43 -14.2155 2.00000 44 -14.1983 2.00000 45 -13.7242 2.00000 46 -13.7107 2.00000 47 -13.3983 2.00000 48 -13.3451 2.00000 49 -13.0666 2.00000 50 -13.0280 2.00000 51 -12.7927 2.00000 52 -12.7223 2.00000 53 -12.5344 2.00000 54 -12.5257 2.00000 55 -11.8523 2.00000 56 -11.7639 2.00000 57 -11.6742 2.00000 58 -11.6424 2.00000 59 -11.4344 2.00000 60 -11.3124 2.00000 61 -11.2900 2.00000 62 -11.1290 2.00000 63 -10.9664 2.00000 64 -10.8827 2.00000 65 -10.8086 2.00000 66 -10.7920 2.00000 67 -10.7362 2.00000 68 -10.6511 2.00000 69 -10.5911 2.00000 70 -10.4344 2.00000 71 -10.2252 2.00000 72 -10.2054 2.00000 73 -10.0685 2.00000 74 -10.0668 2.00000 75 -10.0195 2.00000 76 -9.9831 2.00000 77 -9.9691 2.00000 78 -9.9259 2.00000 79 -9.7297 2.00000 80 -9.6765 2.00000 81 -9.6757 2.00000 82 -9.6707 2.00000 83 -9.5539 2.00000 84 -9.5375 2.00000 85 -9.0725 2.00000 86 -9.0220 2.00000 87 -8.7424 2.00000 88 -8.7293 2.00000 89 -8.6080 2.00000 90 -8.5503 2.00000 91 -8.3870 2.00000 92 -8.3665 2.00000 93 -8.2791 2.00000 94 -8.2697 2.00000 95 -8.1566 2.00000 96 -8.1565 2.00000 97 -8.0953 2.00000 98 -8.0863 2.00000 99 -8.0406 2.00000 100 -8.0346 2.00000 101 -7.9723 2.00000 102 -7.9589 2.00000 103 -7.8703 2.00000 104 -7.8382 2.00000 105 -7.7599 2.00000 106 -7.7385 2.00000 107 -7.6538 2.00000 108 -7.6477 2.00000 109 -7.5839 2.00000 110 -7.5498 2.00000 111 -7.5402 2.00000 112 -7.4553 2.00000 113 -7.4337 2.00000 114 -7.3895 2.00000 115 -7.1719 2.00000 116 -7.0294 2.00000 117 -6.9750 2.00000 118 -6.7541 2.00000 119 -6.7251 2.00000 120 -6.7141 2.00000 121 -6.6662 2.00000 122 -6.6496 2.00000 123 -6.4632 2.00000 124 -6.3704 2.00000 125 -6.3424 2.00000 126 -6.2814 2.00000 127 -6.2592 2.00000 128 -6.2161 2.00000 129 -6.1701 2.00000 130 -6.1641 2.00000 131 -6.0739 2.00000 132 -6.0603 2.00000 133 -5.4066 2.00000 134 -5.3268 2.00000 135 -5.2824 2.00000 136 -5.1836 2.00000 137 -5.0049 2.00000 138 -4.9335 2.00000 139 -4.8392 2.00000 140 -4.8316 2.00000 141 -4.5355 2.00000 142 -4.4231 2.00000 143 -4.3878 2.00000 144 -4.3285 2.00000 145 -4.2492 2.00000 146 -4.2306 2.00000 147 -3.9485 2.00000 148 -3.9340 2.00000 149 -3.8296 2.00000 150 -3.7459 2.00000 151 -3.7116 2.00000 152 -3.7113 2.00000 153 -3.5055 2.00000 154 -3.4562 2.00000 155 -2.4508 2.00000 156 -2.4110 2.00000 157 -2.2329 2.00000 158 -2.1616 2.00000 159 -1.9551 2.00000 160 -1.9385 2.00000 161 -0.8913 0.00000 162 -0.7416 0.00000 163 0.2239 0.00000 164 0.3317 0.00000 165 0.9376 0.00000 166 1.0923 0.00000 167 1.5505 0.00000 168 1.7061 0.00000 169 2.0683 0.00000 170 2.1126 0.00000 171 2.1421 0.00000 172 2.3082 0.00000 173 2.4887 0.00000 174 2.5620 0.00000 175 2.6656 0.00000 176 2.6871 0.00000 177 2.8512 0.00000 178 2.9324 0.00000 179 3.0081 0.00000 180 3.1326 0.00000 181 3.1570 0.00000 182 3.1770 0.00000 183 3.2581 0.00000 184 3.2748 0.00000 185 3.3515 0.00000 186 3.4483 0.00000 187 3.6037 0.00000 188 3.6343 0.00000 189 3.7235 0.00000 190 3.7342 0.00000 191 3.9128 0.00000 192 3.9405 0.00000 193 4.1822 0.00000 194 4.1900 0.00000 195 4.3506 0.00000 196 4.4131 0.00000 197 4.5081 0.00000 198 4.5130 0.00000 199 4.6805 0.00000 200 4.7030 0.00000 201 4.8093 0.00000 202 4.8658 0.00000 203 4.8716 0.00000 204 4.9950 0.00000 205 5.0195 0.00000 206 5.0292 0.00000 207 5.0719 0.00000 208 5.2151 0.00000 209 5.2700 0.00000 210 5.3756 0.00000 211 5.4194 0.00000 212 5.5086 0.00000 213 5.6113 0.00000 214 5.6152 0.00000 215 5.6666 0.00000 216 5.6759 0.00000 217 5.7177 0.00000 218 5.7403 0.00000 219 5.7864 0.00000 220 5.8481 0.00000 221 5.8941 0.00000 222 5.8967 0.00000 223 5.9535 0.00000 224 6.0163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.008 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.008 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289122 Edisp (eV): -5.31350 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78744.83872 79147.58881-85661.86132 -394.66794 388.61931 323.15627 Hartree 83526.79331 83866.32434-77903.90474 -200.69519 189.30850 187.58502 E(xc) -1470.69872 -1470.06044 -1473.73706 -0.93465 1.04743 0.87170 Local ************************159201.36313 558.46845 -538.30091 -483.92455 n-local -842.87254 -835.50938 -857.02142 -2.98360 0.77866 1.09731 augment 207.21669 208.79555 219.89021 2.36047 -2.58196 -1.63389 Kinetic 6069.52644 6078.97531 6264.98168 38.90123 -38.72680 -28.12497 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71671 -6.45470 -5.83778 0.07827 -0.12185 -0.00980 ------------------------------------------------------------------------------------- Total 3.14980 0.82641 -3.38865 0.52704 0.02238 -0.98291 in kB 2.71892 0.71336 -2.92509 0.45494 0.01932 -0.84845 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.341E+01 0.158E+01 0.145E+03 -.281E+01 -.106E+01 -.146E+03 -.615E+00 -.549E+00 0.151E+01 -.243E-03 0.192E-03 -.166E-02 0.341E+01 0.158E+01 0.145E+03 -.281E+01 -.106E+01 -.146E+03 -.615E+00 -.549E+00 0.151E+01 -.243E-03 0.192E-03 -.166E-02 -.163E+00 0.389E+00 -.279E+03 -.798E-01 -.104E+01 0.278E+03 0.242E+00 0.637E+00 0.105E+01 -.148E-03 0.185E-03 -.417E-03 -.163E+00 0.389E+00 -.279E+03 -.798E-01 -.104E+01 0.278E+03 0.242E+00 0.637E+00 0.105E+01 -.148E-03 0.185E-03 -.417E-03 -.100E+02 -.648E+01 -.289E+03 0.863E+01 0.801E+01 0.283E+03 0.137E+01 -.155E+01 0.594E+01 -.161E-03 0.590E-03 -.181E-02 0.535E+01 0.312E+01 0.992E+03 -.655E+01 -.595E+01 -.999E+03 0.120E+01 0.273E+01 0.615E+01 -.150E-03 0.175E-02 -.257E-02 -.100E+02 -.648E+01 -.289E+03 0.863E+01 0.801E+01 0.283E+03 0.137E+01 -.155E+01 0.594E+01 -.161E-03 0.590E-03 -.181E-02 0.535E+01 0.312E+01 0.992E+03 -.655E+01 -.595E+01 -.999E+03 0.120E+01 0.273E+01 0.615E+01 -.150E-03 0.175E-02 -.257E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.576E-03 -.977E-03 -.248E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.186E+02 0.130E-02 0.486E-03 -.133E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 0.576E-03 -.977E-03 -.248E-02 0.213E+03 -.143E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.256E+02 0.186E+02 0.130E-02 0.486E-03 -.133E-02 -.147E+02 -.887E+02 -.859E+03 0.165E+02 0.995E+02 0.890E+03 -.177E+01 -.108E+02 -.304E+02 -.730E-03 0.441E-03 -.159E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.296E+01 0.421E+02 0.329E+02 0.599E-03 -.117E-02 -.251E-02 -.147E+02 -.887E+02 -.859E+03 0.165E+02 0.995E+02 0.890E+03 -.177E+01 -.108E+02 -.304E+02 -.730E-03 0.441E-03 -.159E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.296E+01 0.421E+02 0.329E+02 0.599E-03 -.117E-02 -.251E-02 0.686E+01 -.203E+03 0.339E+02 -.914E+01 0.244E+03 -.647E+02 0.229E+01 -.409E+02 0.307E+02 -.115E-02 -.674E-04 -.141E-02 0.607E+02 0.979E+02 0.481E+03 -.655E+02 -.111E+03 -.452E+03 0.483E+01 0.132E+02 -.291E+02 0.312E-03 0.776E-03 -.305E-02 0.686E+01 -.203E+03 0.339E+02 -.914E+01 0.244E+03 -.647E+02 0.229E+01 -.409E+02 0.307E+02 -.115E-02 -.674E-04 -.141E-02 0.607E+02 0.979E+02 0.481E+03 -.655E+02 -.111E+03 -.452E+03 0.483E+01 0.132E+02 -.291E+02 0.312E-03 0.776E-03 -.305E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.804E+01 0.801E-03 0.547E-03 -.175E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.343E+02 -.199E+02 0.706E+01 -.171E-02 0.375E-03 -.240E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.804E+01 0.801E-03 0.547E-03 -.175E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.343E+02 -.199E+02 0.706E+01 -.171E-02 0.375E-03 -.240E-02 -.501E+01 -.162E+02 0.196E+03 -.101E+02 0.101E+02 -.231E+03 0.151E+02 0.606E+01 0.348E+02 0.382E-03 0.153E-02 -.451E-02 0.161E+02 0.302E+02 0.595E+03 -.711E+01 -.416E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 0.241E-02 -.137E-02 -.318E-02 -.501E+01 -.162E+02 0.196E+03 -.101E+02 0.101E+02 -.231E+03 0.151E+02 0.606E+01 0.348E+02 0.382E-03 0.153E-02 -.451E-02 0.161E+02 0.302E+02 0.595E+03 -.711E+01 -.416E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 0.241E-02 -.137E-02 -.318E-02 -.376E+02 0.405E+02 0.939E+02 0.733E+02 -.502E+02 -.744E+02 -.357E+02 0.967E+01 -.195E+02 0.138E-02 -.519E-02 -.331E-02 0.447E+02 -.547E+02 0.731E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.700E+01 -.119E+02 0.318E-03 0.557E-03 -.502E-02 -.376E+02 0.405E+02 0.939E+02 0.733E+02 -.502E+02 -.744E+02 -.357E+02 0.967E+01 -.195E+02 0.138E-02 -.519E-02 -.331E-02 0.447E+02 -.547E+02 0.731E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.700E+01 -.119E+02 0.318E-03 0.557E-03 -.502E-02 0.556E+02 -.295E+02 0.171E+03 -.763E+02 0.384E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.227E-02 0.761E-03 -.510E-02 -.580E+02 -.928E+01 0.520E+03 0.444E+02 -.365E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 0.162E-02 -.300E-03 -.264E-02 0.556E+02 -.295E+02 0.171E+03 -.763E+02 0.384E+02 -.139E+03 0.207E+02 -.900E+01 -.311E+02 0.227E-02 0.761E-03 -.510E-02 -.580E+02 -.928E+01 0.520E+03 0.444E+02 -.365E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 0.162E-02 -.300E-03 -.264E-02 0.322E+01 -.696E+01 -.756E+03 -.207E+02 0.860E+01 0.785E+03 0.175E+02 -.165E+01 -.283E+02 -.102E-02 0.308E-02 -.228E-03 0.318E+02 0.749E+01 -.108E+04 -.524E+02 0.901E+01 0.111E+04 0.206E+02 -.165E+02 -.278E+02 -.245E-02 -.321E-02 -.207E-02 0.322E+01 -.696E+01 -.756E+03 -.207E+02 0.860E+01 0.785E+03 0.175E+02 -.165E+01 -.283E+02 -.102E-02 0.308E-02 -.228E-03 0.318E+02 0.749E+01 -.108E+04 -.524E+02 0.901E+01 0.111E+04 0.206E+02 -.165E+02 -.278E+02 -.245E-02 -.321E-02 -.207E-02 0.225E+01 0.624E+00 -.787E+03 0.142E+02 0.210E+01 0.814E+03 -.165E+02 -.272E+01 -.268E+02 -.320E-02 -.663E-03 -.205E-02 -.334E+02 0.986E+01 -.108E+04 0.558E+02 0.720E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.170E-02 -.250E-03 -.621E-03 0.225E+01 0.624E+00 -.787E+03 0.142E+02 0.210E+01 0.814E+03 -.165E+02 -.272E+01 -.268E+02 -.320E-02 -.663E-03 -.205E-02 -.334E+02 0.986E+01 -.108E+04 0.558E+02 0.720E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.170E-02 -.250E-03 -.621E-03 -.308E+02 -.322E+02 -.110E+04 0.566E+02 0.367E+02 0.107E+04 -.258E+02 -.447E+01 0.330E+02 -.286E-02 0.235E-02 -.228E-02 0.583E+01 -.972E+01 -.394E+03 -.460E+01 0.253E+02 0.419E+03 -.121E+01 -.156E+02 -.246E+02 -.373E-02 0.112E-02 -.211E-02 -.308E+02 -.322E+02 -.110E+04 0.566E+02 0.367E+02 0.107E+04 -.258E+02 -.447E+01 0.330E+02 -.286E-02 0.235E-02 -.228E-02 0.583E+01 -.972E+01 -.394E+03 -.460E+01 0.253E+02 0.419E+03 -.121E+01 -.156E+02 -.246E+02 -.373E-02 0.112E-02 -.211E-02 0.977E+01 -.532E+02 -.245E+02 -.115E+02 0.596E+02 0.296E+02 0.174E+01 -.638E+01 -.508E+01 -.111E-03 0.950E-04 -.513E-03 0.148E+01 0.120E+02 0.174E+03 0.259E+00 -.149E+02 -.178E+03 -.174E+01 0.287E+01 0.453E+01 -.187E-04 -.173E-03 -.674E-03 0.977E+01 -.532E+02 -.245E+02 -.115E+02 0.596E+02 0.296E+02 0.174E+01 -.638E+01 -.508E+01 -.111E-03 0.950E-04 -.513E-03 0.148E+01 0.120E+02 0.174E+03 0.259E+00 -.149E+02 -.178E+03 -.174E+01 0.287E+01 0.453E+01 -.187E-04 -.173E-03 -.674E-03 -.498E+02 0.311E+02 -.393E+01 0.560E+02 -.355E+02 0.720E+01 -.619E+01 0.443E+01 -.324E+01 -.196E-05 -.834E-04 -.530E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.537E+01 -.505E+01 0.221E+01 -.245E-04 -.914E-04 -.586E-03 -.498E+02 0.311E+02 -.393E+01 0.560E+02 -.355E+02 0.720E+01 -.619E+01 0.443E+01 -.324E+01 -.196E-05 -.834E-04 -.530E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.286E+02 -.138E+03 0.537E+01 -.505E+01 0.221E+01 -.245E-04 -.914E-04 -.586E-03 0.563E+02 0.509E+02 0.566E+02 -.623E+02 -.559E+02 -.594E+02 0.603E+01 0.500E+01 0.282E+01 0.480E-03 0.166E-03 -.534E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.273E+00 -.437E-04 0.230E-03 -.770E-03 0.563E+02 0.509E+02 0.566E+02 -.623E+02 -.559E+02 -.594E+02 0.603E+01 0.500E+01 0.282E+01 0.480E-03 0.166E-03 -.534E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.273E+00 -.437E-04 0.230E-03 -.770E-03 0.253E+02 -.582E+02 0.224E+02 -.282E+02 0.655E+02 -.230E+02 0.291E+01 -.733E+01 0.616E+00 0.291E-03 -.418E-03 -.650E-03 -.898E+01 0.223E+02 0.190E+03 0.960E+01 -.278E+02 -.195E+03 -.604E+00 0.547E+01 0.478E+01 -.268E-03 -.473E-04 -.726E-03 0.253E+02 -.582E+02 0.224E+02 -.282E+02 0.655E+02 -.230E+02 0.291E+01 -.733E+01 0.616E+00 0.291E-03 -.418E-03 -.650E-03 -.898E+01 0.223E+02 0.190E+03 0.960E+01 -.278E+02 -.195E+03 -.604E+00 0.547E+01 0.478E+01 -.268E-03 -.473E-04 -.726E-03 -.680E+02 -.196E+02 0.741E+02 0.753E+02 0.210E+02 -.772E+02 -.723E+01 -.145E+01 0.310E+01 -.343E-04 0.702E-04 -.982E-03 0.113E+01 -.224E+01 0.162E+03 -.451E+01 0.278E+01 -.167E+03 0.340E+01 -.520E+00 0.472E+01 0.385E-03 -.115E-03 -.269E-03 -.680E+02 -.196E+02 0.741E+02 0.753E+02 0.210E+02 -.772E+02 -.723E+01 -.145E+01 0.310E+01 -.343E-04 0.702E-04 -.982E-03 0.113E+01 -.224E+01 0.162E+03 -.451E+01 0.278E+01 -.167E+03 0.340E+01 -.520E+00 0.472E+01 0.385E-03 -.115E-03 -.269E-03 0.295E+02 0.260E+02 0.822E+02 -.316E+02 -.297E+02 -.859E+02 0.213E+01 0.377E+01 0.380E+01 -.180E-03 0.480E-04 -.107E-02 -.599E+02 -.336E+02 0.115E+03 0.667E+02 0.376E+02 -.116E+03 -.683E+01 -.395E+01 0.163E+01 -.309E-03 -.253E-03 -.729E-03 0.295E+02 0.260E+02 0.822E+02 -.316E+02 -.297E+02 -.859E+02 0.213E+01 0.377E+01 0.380E+01 -.180E-03 0.480E-04 -.107E-02 -.599E+02 -.336E+02 0.115E+03 0.667E+02 0.376E+02 -.116E+03 -.683E+01 -.395E+01 0.163E+01 -.309E-03 -.253E-03 -.729E-03 0.327E+01 -.207E+02 -.403E+02 -.446E+01 0.250E+02 0.346E+02 0.121E+01 -.425E+01 0.569E+01 -.961E-05 -.136E-03 -.564E-04 0.158E+02 0.627E+02 -.149E+03 -.161E+02 -.699E+02 0.147E+03 0.315E+00 0.720E+01 0.243E+01 0.221E-03 -.566E-04 -.941E-04 0.327E+01 -.207E+02 -.403E+02 -.446E+01 0.250E+02 0.346E+02 0.121E+01 -.425E+01 0.569E+01 -.961E-05 -.136E-03 -.564E-04 0.158E+02 0.627E+02 -.149E+03 -.161E+02 -.699E+02 0.147E+03 0.315E+00 0.720E+01 0.243E+01 0.221E-03 -.566E-04 -.941E-04 -.489E+02 0.136E+02 -.104E+03 0.551E+02 -.176E+02 0.102E+03 -.619E+01 0.398E+01 0.142E+01 -.126E-03 0.166E-03 -.344E-03 -.510E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 0.251E-03 -.191E-03 -.237E-03 -.489E+02 0.136E+02 -.104E+03 0.551E+02 -.176E+02 0.102E+03 -.619E+01 0.398E+01 0.142E+01 -.126E-03 0.166E-03 -.344E-03 -.510E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 0.251E-03 -.191E-03 -.237E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.156E+01 -.235E-04 -.139E-03 -.349E-03 0.527E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.121E-03 -.112E-03 -.197E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.156E+01 -.235E-04 -.139E-03 -.349E-03 0.527E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.121E-03 -.112E-03 -.197E-03 -.333E+01 -.137E+02 -.486E+02 0.445E+01 0.175E+02 0.434E+02 -.114E+01 -.378E+01 0.521E+01 0.464E-04 -.287E-04 -.405E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.364E-01 0.743E+01 0.214E+01 -.242E-03 0.127E-03 -.142E-03 -.333E+01 -.137E+02 -.486E+02 0.445E+01 0.175E+02 0.434E+02 -.114E+01 -.378E+01 0.521E+01 0.464E-04 -.287E-04 -.405E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.364E-01 0.743E+01 0.214E+01 -.242E-03 0.127E-03 -.142E-03 0.596E+02 -.551E+02 -.210E+03 -.656E+02 0.606E+02 0.212E+03 0.605E+01 -.550E+01 -.211E+01 -.422E-05 -.172E-03 -.343E-04 0.385E+02 0.111E+02 -.371E+01 -.451E+02 -.127E+02 -.353E+00 0.664E+01 0.163E+01 0.403E+01 -.102E-03 0.862E-04 -.295E-03 0.596E+02 -.551E+02 -.210E+03 -.656E+02 0.606E+02 0.212E+03 0.605E+01 -.550E+01 -.211E+01 -.422E-05 -.172E-03 -.343E-04 0.385E+02 0.111E+02 -.371E+01 -.451E+02 -.127E+02 -.353E+00 0.664E+01 0.163E+01 0.403E+01 -.102E-03 0.862E-04 -.295E-03 -.102E+02 0.531E+02 -.246E+03 0.112E+02 -.589E+02 0.252E+03 -.103E+01 0.575E+01 -.611E+01 0.193E-03 0.142E-04 -.771E-04 -.332E+02 0.223E+02 -.629E+01 0.395E+02 -.250E+02 0.242E+01 -.632E+01 0.271E+01 0.385E+01 0.456E-04 0.680E-05 -.375E-03 -.102E+02 0.531E+02 -.246E+03 0.112E+02 -.589E+02 0.252E+03 -.103E+01 0.575E+01 -.611E+01 0.193E-03 0.142E-04 -.771E-04 -.332E+02 0.223E+02 -.629E+01 0.395E+02 -.250E+02 0.242E+01 -.632E+01 0.271E+01 0.385E+01 0.456E-04 0.680E-05 -.375E-03 ----------------------------------------------------------------------------------------------- -.158E+01 0.374E+02 0.152E+03 -.105E-11 0.163E-12 -.216E-11 0.161E+01 -.374E+02 -.152E+03 -.135E-01 0.108E-02 -.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21984 -0.12241 15.13588 -0.014776 -0.011822 0.017197 3.38539 4.82789 15.13588 -0.014776 -0.011822 0.017197 6.94824 9.13933 21.22707 -0.004123 -0.018199 -0.008337 3.34301 4.18904 21.22707 -0.004123 -0.018199 -0.008337 3.25056 8.19483 19.00934 -0.009640 -0.029086 0.023664 3.81912 1.51280 12.62299 0.000794 -0.097803 0.053817 6.85580 3.24454 19.00934 -0.009640 -0.029086 0.023664 0.21388 6.46310 12.62299 0.000794 -0.097803 0.053817 0.88996 2.45530 18.78775 -0.019691 0.024518 0.003125 6.32436 7.39763 12.30584 0.007942 -0.004501 -0.021303 4.49519 7.40560 18.78775 -0.019691 0.024518 0.003125 2.71912 2.44734 12.30584 0.007942 -0.004501 -0.021303 3.33137 8.74472 20.48056 0.013155 -0.006020 -0.019930 3.90285 0.35242 11.76901 0.000986 0.069563 0.043058 6.93660 3.79442 20.48056 0.013155 -0.006020 -0.019930 0.29762 5.30272 11.76901 0.000986 0.069563 0.043058 3.11616 9.33982 18.13877 0.011087 0.017752 -0.014164 3.57559 0.99263 14.09764 0.010862 0.023468 -0.069277 6.72140 4.38953 18.13877 0.011087 0.017752 -0.014164 -0.02965 5.94293 14.09764 0.010862 0.023468 -0.069277 2.08816 7.27673 18.95590 -0.018062 -0.007271 -0.007193 5.12001 2.27988 12.69985 0.003606 -0.000985 -0.020288 5.69339 2.32643 18.95590 -0.018062 -0.007271 -0.007193 1.51477 7.23018 12.69985 0.003606 -0.000985 -0.020288 1.12771 0.60658 16.57363 -0.007283 0.011882 -0.002621 5.42972 8.79251 14.20772 -0.007453 0.017463 -0.008869 4.73295 5.55687 16.57363 -0.007283 0.011882 -0.002621 1.82449 3.84221 14.20772 -0.007453 0.017463 -0.008869 1.85071 5.17031 16.63354 -0.002985 -0.037305 -0.008900 4.89898 4.59599 13.88945 0.017783 0.018035 -0.007696 5.45595 0.22001 16.63354 -0.002985 -0.037305 -0.008900 1.29375 9.54628 13.88945 0.017783 0.018035 -0.007696 0.52846 7.70952 15.88256 -0.018047 -0.027668 -0.034021 6.71258 1.88874 14.63654 0.031710 -0.010562 0.013516 4.13369 2.75923 15.88256 -0.018047 -0.027668 -0.034021 3.10735 6.83903 14.63654 0.031710 -0.010562 0.013516 1.27443 0.58854 20.65514 -0.025673 -0.020194 -0.007680 1.25458 7.88644 21.99756 -0.011365 -0.010627 -0.001873 4.87966 5.53884 20.65514 -0.025673 -0.020194 -0.007680 4.85981 2.93614 21.99756 -0.011365 -0.010627 -0.001873 1.76869 5.50673 20.77584 0.016084 -0.003292 -0.005574 1.84328 2.91286 21.97929 0.013177 -0.008503 0.013649 5.37392 0.55644 20.77584 0.016084 -0.003292 -0.005574 5.44852 7.86316 21.97929 0.013177 -0.008503 0.013649 3.43905 5.11329 23.15714 -0.007115 0.009582 -0.001056 3.30907 3.37917 19.39824 0.021383 -0.000600 -0.010114 7.04429 0.16299 23.15714 -0.007115 0.009582 -0.001056 6.91431 8.32946 19.39824 0.021383 -0.000600 -0.010114 0.93796 1.34154 17.18347 0.001863 -0.002232 -0.002168 5.75738 8.26081 13.37034 0.010119 -0.006202 0.013339 4.54320 6.29183 17.18347 0.001863 -0.002232 -0.002168 2.15214 3.31051 13.37034 0.010119 -0.006202 0.013339 1.85545 0.09507 16.97650 0.001833 -0.000743 0.004616 4.74287 9.44680 13.91318 0.006996 -0.007361 0.011289 5.46068 5.04537 16.97650 0.001833 -0.000743 0.004616 1.13764 4.49650 13.91318 0.006996 -0.007361 0.011289 1.13227 4.59934 16.30051 0.022487 0.010915 0.007980 5.74972 5.12530 13.92008 0.001889 -0.000453 0.003979 4.73750 9.54963 16.30051 0.022487 0.010915 0.007980 2.14448 0.17500 13.92008 0.001889 -0.000453 0.003979 1.47134 6.07898 16.54567 -0.002616 0.011066 -0.000420 4.99583 3.83743 13.24218 -0.001649 -0.007881 -0.001786 5.07657 1.12868 16.54567 -0.002616 0.011066 -0.000420 1.39059 8.78773 13.24218 -0.001649 -0.007881 -0.001786 1.41885 7.88368 15.49684 0.014724 0.003639 0.003286 6.10904 1.99305 13.79657 -0.003644 0.012691 -0.005456 5.02409 2.93338 15.49684 0.014724 0.003639 0.003286 2.50381 6.94335 13.79657 -0.003644 0.012691 -0.005456 0.17275 7.02653 15.17489 0.011063 0.023924 0.028246 0.33344 2.37062 14.42649 -0.012436 -0.002266 0.004390 3.77799 2.07624 15.17489 0.011063 0.023924 0.028246 3.93867 7.32092 14.42649 -0.012436 -0.002266 0.004390 1.11369 1.17878 19.85601 0.005975 0.008583 -0.000967 1.22156 6.94833 21.66749 -0.007024 0.011362 -0.002864 4.71893 6.12907 19.85601 0.005975 0.008583 -0.000967 4.82679 1.99804 21.66749 -0.007024 0.011362 -0.002864 2.09444 0.05924 20.45351 0.002446 0.002884 0.008831 2.09428 8.20300 21.55971 0.010588 0.000002 0.003688 5.69968 5.00953 20.45351 0.002446 0.002884 0.008831 5.69951 3.25270 21.55971 0.010588 0.000002 0.003688 0.96032 4.96197 20.55308 -0.014652 -0.003986 -0.000609 0.99587 3.21775 21.56101 -0.025553 0.009395 -0.009370 4.56556 0.01167 20.55308 -0.014652 -0.003986 -0.000609 4.60110 8.16805 21.56101 -0.025553 0.009395 -0.009370 1.93790 6.10191 19.96267 -0.004165 0.008755 0.002145 1.84366 1.96379 21.69076 0.011289 0.004749 0.004354 5.54313 1.15161 19.96267 -0.004165 0.008755 0.002145 5.44889 6.91408 21.69076 0.011289 0.004749 0.004354 2.73449 5.72928 23.42200 0.003445 0.002582 -0.002300 2.48857 3.16759 18.89366 -0.008541 0.006884 0.005034 6.33972 0.77899 23.42200 0.003445 0.002582 -0.002300 6.09380 8.11789 18.89366 -0.008541 0.006884 0.005034 -0.07155 -0.48699 23.87454 -0.017651 0.007418 -0.002573 0.49164 7.98487 18.91206 -0.009144 0.008448 0.008205 3.53368 4.46330 23.87454 -0.017651 0.007418 -0.002573 4.09688 3.03458 18.91206 -0.009144 0.008448 0.008205 ----------------------------------------------------------------------------------- total drift: 0.010378 0.000184 -0.000298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7805386549 eV energy without entropy= -504.7805386548 energy(sigma->0) = -504.78053865 d Force = 0.2379157E-03[-0.474E-04, 0.523E-03] d Energy = 0.3210788E-03-0.832E-04 d Force =-0.1057830E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1057830E+02-0.979E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3573242E-03 (-0.1952196E-01) number of electron 320.0000004 magnetization augmentation part 24.2914410 magnetization free energy = -0.499467396866E+03 energy without entropy= -0.499467396866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3900577E-03 (-0.4341284E-03) number of electron 320.0000004 magnetization augmentation part 24.2906350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 1.0147 free energy = -0.499467786924E+03 energy without entropy= -0.499467786924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2307324E-04 (-0.1027134E-04) number of electron 320.0000004 magnetization augmentation part 24.2911488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 1.0086 1.7663 free energy = -0.499467763851E+03 energy without entropy= -0.499467763851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6210321E-06 (-0.7424236E-05) number of electron 320.0000004 magnetization augmentation part 24.2911488 magnetization free energy = -0.499467763230E+03 energy without entropy= -0.499467763229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6432 2 -41.6432 3 -44.6037 4 -44.6037 5-100.0681 6 -96.0339 7-100.0681 8 -96.0339 9 -79.8398 10 -75.7056 11 -79.8398 12 -75.7056 13 -80.1681 14 -75.3064 15 -80.1681 16 -75.3064 17 -79.4012 18 -76.1695 19 -79.4012 20 -76.1695 21 -79.7458 22 -75.9381 23 -79.7458 24 -75.9381 25 -78.5505 26 -77.0887 27 -78.5505 28 -77.0887 29 -78.4003 30 -76.6611 31 -78.4003 32 -76.6611 33 -77.5346 34 -77.2955 35 -77.5346 36 -77.2955 37 -80.7436 38 -80.7233 39 -80.7436 40 -80.7233 41 -80.6984 42 -80.5353 43 -80.6984 44 -80.5353 45 -81.6511 46 -79.8845 47 -81.6511 48 -79.8845 49 -42.4847 50 -39.3876 51 -42.4847 52 -39.3876 53 -42.3267 54 -40.5078 55 -42.3267 56 -40.5078 57 -42.2794 58 -39.8383 59 -42.2794 60 -39.8383 61 -41.8455 62 -39.7766 63 -41.8455 64 -39.7766 65 -41.3646 66 -39.7264 67 -41.3646 68 -39.7264 69 -39.9902 70 -41.0168 71 -39.9902 72 -41.0168 73 -43.7468 74 -44.1637 75 -43.7468 76 -44.1637 77 -44.0969 78 -44.1138 79 -44.0969 80 -44.1138 81 -44.0215 82 -44.0800 83 -44.0215 84 -44.0800 85 -43.4425 86 -44.0032 87 -43.4425 88 -44.0032 89 -45.5089 90 -43.2704 91 -45.5089 92 -43.2704 93 -45.4717 94 -43.2294 95 -45.4717 96 -43.2294 E-fermi : -1.7128 XC(G=0): -4.2324 alpha+bet : -3.1374 Fermi energy: -1.7128448362 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.4970 2.00000 3 -26.3526 2.00000 4 -26.3436 2.00000 5 -25.7097 2.00000 6 -25.6141 2.00000 7 -25.5135 2.00000 8 -25.4303 2.00000 9 -25.4001 2.00000 10 -25.1727 2.00000 11 -25.0469 2.00000 12 -25.0005 2.00000 13 -24.6082 2.00000 14 -24.6003 2.00000 15 -24.4345 2.00000 16 -24.4123 2.00000 17 -24.3736 2.00000 18 -24.3551 2.00000 19 -24.3131 2.00000 20 -24.3007 2.00000 21 -24.1337 2.00000 22 -24.0287 2.00000 23 -23.3104 2.00000 24 -23.2868 2.00000 25 -23.1299 2.00000 26 -23.1286 2.00000 27 -22.1548 2.00000 28 -22.1536 2.00000 29 -21.8337 2.00000 30 -21.8263 2.00000 31 -21.6242 2.00000 32 -21.5407 2.00000 33 -21.3171 2.00000 34 -21.2070 2.00000 35 -20.3799 2.00000 36 -20.3189 2.00000 37 -20.2935 2.00000 38 -20.2636 2.00000 39 -20.0912 2.00000 40 -20.0156 2.00000 41 -14.8304 2.00000 42 -14.4336 2.00000 43 -14.2191 2.00000 44 -14.1966 2.00000 45 -13.8485 2.00000 46 -13.7229 2.00000 47 -13.4542 2.00000 48 -13.1177 2.00000 49 -12.9442 2.00000 50 -12.8257 2.00000 51 -12.8151 2.00000 52 -12.7935 2.00000 53 -12.5819 2.00000 54 -12.5501 2.00000 55 -12.0571 2.00000 56 -11.8483 2.00000 57 -11.7591 2.00000 58 -11.6258 2.00000 59 -11.5698 2.00000 60 -11.3266 2.00000 61 -11.2970 2.00000 62 -11.2127 2.00000 63 -11.0223 2.00000 64 -10.8340 2.00000 65 -10.8143 2.00000 66 -10.7185 2.00000 67 -10.6923 2.00000 68 -10.6820 2.00000 69 -10.5803 2.00000 70 -10.4569 2.00000 71 -10.3914 2.00000 72 -10.2152 2.00000 73 -10.1535 2.00000 74 -10.0504 2.00000 75 -10.0254 2.00000 76 -10.0124 2.00000 77 -9.9707 2.00000 78 -9.7770 2.00000 79 -9.7494 2.00000 80 -9.7372 2.00000 81 -9.7355 2.00000 82 -9.6131 2.00000 83 -9.5909 2.00000 84 -9.4854 2.00000 85 -9.1767 2.00000 86 -8.8723 2.00000 87 -8.7203 2.00000 88 -8.6820 2.00000 89 -8.4967 2.00000 90 -8.4810 2.00000 91 -8.4756 2.00000 92 -8.3514 2.00000 93 -8.3396 2.00000 94 -8.3076 2.00000 95 -8.2009 2.00000 96 -8.1533 2.00000 97 -8.0829 2.00000 98 -8.0801 2.00000 99 -7.9590 2.00000 100 -7.9584 2.00000 101 -7.8937 2.00000 102 -7.8865 2.00000 103 -7.8793 2.00000 104 -7.8352 2.00000 105 -7.8053 2.00000 106 -7.8034 2.00000 107 -7.7389 2.00000 108 -7.7310 2.00000 109 -7.7111 2.00000 110 -7.5031 2.00000 111 -7.4990 2.00000 112 -7.4650 2.00000 113 -7.4307 2.00000 114 -7.3144 2.00000 115 -7.1349 2.00000 116 -6.9339 2.00000 117 -6.8037 2.00000 118 -6.7810 2.00000 119 -6.7636 2.00000 120 -6.7192 2.00000 121 -6.6992 2.00000 122 -6.6660 2.00000 123 -6.4919 2.00000 124 -6.4847 2.00000 125 -6.3306 2.00000 126 -6.3215 2.00000 127 -6.2239 2.00000 128 -6.2176 2.00000 129 -6.1680 2.00000 130 -6.0503 2.00000 131 -6.0276 2.00000 132 -5.9672 2.00000 133 -5.3803 2.00000 134 -5.3090 2.00000 135 -5.3073 2.00000 136 -5.1942 2.00000 137 -5.0229 2.00000 138 -4.9591 2.00000 139 -4.8466 2.00000 140 -4.7675 2.00000 141 -4.5074 2.00000 142 -4.4844 2.00000 143 -4.4255 2.00000 144 -4.2839 2.00000 145 -4.2657 2.00000 146 -4.1512 2.00000 147 -3.9339 2.00000 148 -3.9104 2.00000 149 -3.8113 2.00000 150 -3.8017 2.00000 151 -3.7020 2.00000 152 -3.6793 2.00000 153 -3.5730 2.00000 154 -3.4349 2.00000 155 -2.4675 2.00000 156 -2.4059 2.00000 157 -2.2557 2.00000 158 -2.1530 2.00000 159 -1.9528 2.00000 160 -1.9266 2.00000 161 -1.5023 0.00000 162 -0.2938 0.00000 163 0.0067 0.00000 164 0.3687 0.00000 165 1.0511 0.00000 166 1.2634 0.00000 167 1.5212 0.00000 168 1.8606 0.00000 169 1.9758 0.00000 170 1.9814 0.00000 171 2.0005 0.00000 172 2.2463 0.00000 173 2.4701 0.00000 174 2.5244 0.00000 175 2.6982 0.00000 176 2.7701 0.00000 177 2.8685 0.00000 178 2.9681 0.00000 179 3.0002 0.00000 180 3.0253 0.00000 181 3.0272 0.00000 182 3.1813 0.00000 183 3.2073 0.00000 184 3.2891 0.00000 185 3.3807 0.00000 186 3.4910 0.00000 187 3.5674 0.00000 188 3.7550 0.00000 189 3.7809 0.00000 190 3.7985 0.00000 191 3.8170 0.00000 192 3.9529 0.00000 193 4.1339 0.00000 194 4.1453 0.00000 195 4.1527 0.00000 196 4.2253 0.00000 197 4.3008 0.00000 198 4.4739 0.00000 199 4.5309 0.00000 200 4.6369 0.00000 201 4.7192 0.00000 202 4.9717 0.00000 203 4.9910 0.00000 204 5.0524 0.00000 205 5.1750 0.00000 206 5.2424 0.00000 207 5.2932 0.00000 208 5.2973 0.00000 209 5.3335 0.00000 210 5.3568 0.00000 211 5.4818 0.00000 212 5.5113 0.00000 213 5.5670 0.00000 214 5.5894 0.00000 215 5.6475 0.00000 216 5.6594 0.00000 217 5.7427 0.00000 218 5.7875 0.00000 219 5.8274 0.00000 220 5.8830 0.00000 221 5.8952 0.00000 222 5.9751 0.00000 223 5.9755 0.00000 224 6.0704 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5084 2.00000 2 -28.4994 2.00000 3 -26.3499 2.00000 4 -26.3454 2.00000 5 -25.6911 2.00000 6 -25.6455 2.00000 7 -25.4890 2.00000 8 -25.4493 2.00000 9 -25.3545 2.00000 10 -25.2413 2.00000 11 -25.0400 2.00000 12 -25.0177 2.00000 13 -24.6618 2.00000 14 -24.6496 2.00000 15 -24.4284 2.00000 16 -24.4234 2.00000 17 -24.4171 2.00000 18 -24.4092 2.00000 19 -24.2006 2.00000 20 -24.1681 2.00000 21 -24.1105 2.00000 22 -24.0322 2.00000 23 -23.3056 2.00000 24 -23.2936 2.00000 25 -23.1298 2.00000 26 -23.1291 2.00000 27 -22.1514 2.00000 28 -22.1503 2.00000 29 -21.8622 2.00000 30 -21.8616 2.00000 31 -21.5794 2.00000 32 -21.5372 2.00000 33 -21.2811 2.00000 34 -21.2292 2.00000 35 -20.3623 2.00000 36 -20.3267 2.00000 37 -20.2971 2.00000 38 -20.2871 2.00000 39 -20.0666 2.00000 40 -20.0290 2.00000 41 -14.8036 2.00000 42 -14.6268 2.00000 43 -14.2139 2.00000 44 -14.2022 2.00000 45 -13.8536 2.00000 46 -13.7752 2.00000 47 -13.3100 2.00000 48 -13.2494 2.00000 49 -13.0676 2.00000 50 -13.0098 2.00000 51 -12.7634 2.00000 52 -12.7327 2.00000 53 -12.5548 2.00000 54 -12.4908 2.00000 55 -11.9706 2.00000 56 -11.9198 2.00000 57 -11.5887 2.00000 58 -11.5144 2.00000 59 -11.4756 2.00000 60 -11.2756 2.00000 61 -11.2467 2.00000 62 -11.2171 2.00000 63 -10.9718 2.00000 64 -10.8551 2.00000 65 -10.8174 2.00000 66 -10.7712 2.00000 67 -10.7175 2.00000 68 -10.6346 2.00000 69 -10.5650 2.00000 70 -10.4711 2.00000 71 -10.2760 2.00000 72 -10.2019 2.00000 73 -10.1004 2.00000 74 -10.0598 2.00000 75 -10.0245 2.00000 76 -9.9895 2.00000 77 -9.9601 2.00000 78 -9.9565 2.00000 79 -9.7708 2.00000 80 -9.7559 2.00000 81 -9.6813 2.00000 82 -9.5729 2.00000 83 -9.5608 2.00000 84 -9.4624 2.00000 85 -9.1244 2.00000 86 -8.8810 2.00000 87 -8.8025 2.00000 88 -8.7007 2.00000 89 -8.5641 2.00000 90 -8.5406 2.00000 91 -8.3872 2.00000 92 -8.3583 2.00000 93 -8.3061 2.00000 94 -8.2726 2.00000 95 -8.1953 2.00000 96 -8.1205 2.00000 97 -8.0894 2.00000 98 -8.0822 2.00000 99 -8.0447 2.00000 100 -8.0221 2.00000 101 -7.9977 2.00000 102 -7.9612 2.00000 103 -7.9209 2.00000 104 -7.8159 2.00000 105 -7.8009 2.00000 106 -7.7464 2.00000 107 -7.7375 2.00000 108 -7.6914 2.00000 109 -7.6421 2.00000 110 -7.5328 2.00000 111 -7.4796 2.00000 112 -7.4753 2.00000 113 -7.4399 2.00000 114 -7.4269 2.00000 115 -7.0715 2.00000 116 -7.0279 2.00000 117 -6.8294 2.00000 118 -6.8182 2.00000 119 -6.7249 2.00000 120 -6.7040 2.00000 121 -6.6783 2.00000 122 -6.6317 2.00000 123 -6.4173 2.00000 124 -6.4082 2.00000 125 -6.3394 2.00000 126 -6.3250 2.00000 127 -6.2838 2.00000 128 -6.1921 2.00000 129 -6.1679 2.00000 130 -6.1613 2.00000 131 -6.0825 2.00000 132 -6.0604 2.00000 133 -5.3831 2.00000 134 -5.3508 2.00000 135 -5.2946 2.00000 136 -5.2075 2.00000 137 -4.9981 2.00000 138 -4.9617 2.00000 139 -4.8296 2.00000 140 -4.7977 2.00000 141 -4.5021 2.00000 142 -4.5006 2.00000 143 -4.3664 2.00000 144 -4.3106 2.00000 145 -4.2717 2.00000 146 -4.2273 2.00000 147 -3.9480 2.00000 148 -3.9408 2.00000 149 -3.7870 2.00000 150 -3.7750 2.00000 151 -3.7019 2.00000 152 -3.7001 2.00000 153 -3.5276 2.00000 154 -3.4591 2.00000 155 -2.4383 2.00000 156 -2.4091 2.00000 157 -2.2264 2.00000 158 -2.1756 2.00000 159 -1.9535 2.00000 160 -1.9412 2.00000 161 -1.1559 0.00000 162 -0.4470 0.00000 163 0.3533 0.00000 164 0.4485 0.00000 165 0.7677 0.00000 166 1.1719 0.00000 167 1.5227 0.00000 168 1.6367 0.00000 169 1.8140 0.00000 170 1.8726 0.00000 171 2.1962 0.00000 172 2.3627 0.00000 173 2.4739 0.00000 174 2.4966 0.00000 175 2.6044 0.00000 176 2.7392 0.00000 177 2.7893 0.00000 178 2.9288 0.00000 179 3.0854 0.00000 180 3.0989 0.00000 181 3.1476 0.00000 182 3.1690 0.00000 183 3.3155 0.00000 184 3.3860 0.00000 185 3.3962 0.00000 186 3.4932 0.00000 187 3.5433 0.00000 188 3.7129 0.00000 189 3.7931 0.00000 190 3.8436 0.00000 191 3.9095 0.00000 192 4.0581 0.00000 193 4.2025 0.00000 194 4.2474 0.00000 195 4.3018 0.00000 196 4.3736 0.00000 197 4.4714 0.00000 198 4.5226 0.00000 199 4.6361 0.00000 200 4.6542 0.00000 201 4.8209 0.00000 202 4.8294 0.00000 203 4.8945 0.00000 204 4.9979 0.00000 205 5.0268 0.00000 206 5.1288 0.00000 207 5.1516 0.00000 208 5.2288 0.00000 209 5.2965 0.00000 210 5.4100 0.00000 211 5.4297 0.00000 212 5.5147 0.00000 213 5.5444 0.00000 214 5.5615 0.00000 215 5.6612 0.00000 216 5.6615 0.00000 217 5.7553 0.00000 218 5.7928 0.00000 219 5.8121 0.00000 220 5.8517 0.00000 221 5.9060 0.00000 222 5.9446 0.00000 223 6.0233 0.00000 224 6.0298 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5061 2.00000 2 -28.5061 2.00000 3 -26.3480 2.00000 4 -26.3480 2.00000 5 -25.6563 2.00000 6 -25.6563 2.00000 7 -25.5285 2.00000 8 -25.5285 2.00000 9 -25.2046 2.00000 10 -25.2046 2.00000 11 -25.0601 2.00000 12 -25.0601 2.00000 13 -24.6026 2.00000 14 -24.6026 2.00000 15 -24.4235 2.00000 16 -24.4235 2.00000 17 -24.3638 2.00000 18 -24.3638 2.00000 19 -24.3078 2.00000 20 -24.3078 2.00000 21 -24.0765 2.00000 22 -24.0765 2.00000 23 -23.2990 2.00000 24 -23.2990 2.00000 25 -23.1294 2.00000 26 -23.1294 2.00000 27 -22.1543 2.00000 28 -22.1543 2.00000 29 -21.8314 2.00000 30 -21.8314 2.00000 31 -21.5802 2.00000 32 -21.5802 2.00000 33 -21.2663 2.00000 34 -21.2663 2.00000 35 -20.3457 2.00000 36 -20.3457 2.00000 37 -20.2777 2.00000 38 -20.2777 2.00000 39 -20.0543 2.00000 40 -20.0543 2.00000 41 -14.6844 2.00000 42 -14.6844 2.00000 43 -14.2083 2.00000 44 -14.2083 2.00000 45 -13.6127 2.00000 46 -13.6127 2.00000 47 -13.4210 2.00000 48 -13.4210 2.00000 49 -12.8918 2.00000 50 -12.8918 2.00000 51 -12.8003 2.00000 52 -12.8003 2.00000 53 -12.6069 2.00000 54 -12.6069 2.00000 55 -11.9022 2.00000 56 -11.9022 2.00000 57 -11.6348 2.00000 58 -11.6348 2.00000 59 -11.4746 2.00000 60 -11.4746 2.00000 61 -11.2787 2.00000 62 -11.2787 2.00000 63 -10.9079 2.00000 64 -10.9079 2.00000 65 -10.7653 2.00000 66 -10.7653 2.00000 67 -10.7437 2.00000 68 -10.7437 2.00000 69 -10.5626 2.00000 70 -10.5626 2.00000 71 -10.2744 2.00000 72 -10.2744 2.00000 73 -10.0751 2.00000 74 -10.0751 2.00000 75 -10.0197 2.00000 76 -10.0197 2.00000 77 -9.8235 2.00000 78 -9.8235 2.00000 79 -9.7213 2.00000 80 -9.7213 2.00000 81 -9.6992 2.00000 82 -9.6992 2.00000 83 -9.5781 2.00000 84 -9.5781 2.00000 85 -8.9952 2.00000 86 -8.9952 2.00000 87 -8.6941 2.00000 88 -8.6941 2.00000 89 -8.5053 2.00000 90 -8.5053 2.00000 91 -8.4375 2.00000 92 -8.4375 2.00000 93 -8.3183 2.00000 94 -8.3183 2.00000 95 -8.1426 2.00000 96 -8.1426 2.00000 97 -8.0824 2.00000 98 -8.0824 2.00000 99 -8.0051 2.00000 100 -8.0051 2.00000 101 -7.9367 2.00000 102 -7.9367 2.00000 103 -7.8342 2.00000 104 -7.8342 2.00000 105 -7.7460 2.00000 106 -7.7460 2.00000 107 -7.7201 2.00000 108 -7.7201 2.00000 109 -7.5663 2.00000 110 -7.5663 2.00000 111 -7.4615 2.00000 112 -7.4615 2.00000 113 -7.4365 2.00000 114 -7.4365 2.00000 115 -7.0831 2.00000 116 -7.0831 2.00000 117 -6.8725 2.00000 118 -6.8725 2.00000 119 -6.6988 2.00000 120 -6.6988 2.00000 121 -6.6790 2.00000 122 -6.6790 2.00000 123 -6.4409 2.00000 124 -6.4409 2.00000 125 -6.2985 2.00000 126 -6.2985 2.00000 127 -6.1968 2.00000 128 -6.1968 2.00000 129 -6.1542 2.00000 130 -6.1542 2.00000 131 -6.0036 2.00000 132 -6.0036 2.00000 133 -5.3225 2.00000 134 -5.3225 2.00000 135 -5.2414 2.00000 136 -5.2414 2.00000 137 -5.0062 2.00000 138 -5.0062 2.00000 139 -4.7998 2.00000 140 -4.7998 2.00000 141 -4.4850 2.00000 142 -4.4850 2.00000 143 -4.3295 2.00000 144 -4.3295 2.00000 145 -4.2574 2.00000 146 -4.2574 2.00000 147 -3.9381 2.00000 148 -3.9381 2.00000 149 -3.7760 2.00000 150 -3.7760 2.00000 151 -3.7195 2.00000 152 -3.7195 2.00000 153 -3.4966 2.00000 154 -3.4966 2.00000 155 -2.4283 2.00000 156 -2.4283 2.00000 157 -2.2041 2.00000 158 -2.2041 2.00000 159 -1.9456 2.00000 160 -1.9456 2.00000 161 -1.0813 0.00000 162 -1.0813 0.00000 163 0.4202 0.00000 164 0.4202 0.00000 165 1.2377 0.00000 166 1.2377 0.00000 167 1.5890 0.00000 168 1.5890 0.00000 169 1.9087 0.00000 170 1.9087 0.00000 171 2.1749 0.00000 172 2.1749 0.00000 173 2.4870 0.00000 174 2.4870 0.00000 175 2.6650 0.00000 176 2.6650 0.00000 177 2.9095 0.00000 178 2.9095 0.00000 179 3.0289 0.00000 180 3.0289 0.00000 181 3.1234 0.00000 182 3.1234 0.00000 183 3.2455 0.00000 184 3.2455 0.00000 185 3.4304 0.00000 186 3.4304 0.00000 187 3.6050 0.00000 188 3.6050 0.00000 189 3.7534 0.00000 190 3.7534 0.00000 191 3.9473 0.00000 192 3.9473 0.00000 193 4.2909 0.00000 194 4.2909 0.00000 195 4.4117 0.00000 196 4.4117 0.00000 197 4.5033 0.00000 198 4.5033 0.00000 199 4.6163 0.00000 200 4.6163 0.00000 201 4.7813 0.00000 202 4.7813 0.00000 203 4.9553 0.00000 204 4.9553 0.00000 205 5.0114 0.00000 206 5.0114 0.00000 207 5.2059 0.00000 208 5.2059 0.00000 209 5.2314 0.00000 210 5.2314 0.00000 211 5.4543 0.00000 212 5.4543 0.00000 213 5.5454 0.00000 214 5.5454 0.00000 215 5.6338 0.00000 216 5.6338 0.00000 217 5.7069 0.00000 218 5.7069 0.00000 219 5.8432 0.00000 220 5.8432 0.00000 221 5.9239 0.00000 222 5.9239 0.00000 223 5.9811 0.00000 224 5.9811 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5041 2.00000 2 -28.5037 2.00000 3 -26.3487 2.00000 4 -26.3465 2.00000 5 -25.6512 2.00000 6 -25.6360 2.00000 7 -25.5527 2.00000 8 -25.5437 2.00000 9 -25.2037 2.00000 10 -25.1803 2.00000 11 -25.0836 2.00000 12 -25.0717 2.00000 13 -24.6658 2.00000 14 -24.6641 2.00000 15 -24.4232 2.00000 16 -24.4227 2.00000 17 -24.4196 2.00000 18 -24.4076 2.00000 19 -24.1872 2.00000 20 -24.1862 2.00000 21 -24.0677 2.00000 22 -24.0621 2.00000 23 -23.3064 2.00000 24 -23.2923 2.00000 25 -23.1310 2.00000 26 -23.1287 2.00000 27 -22.1527 2.00000 28 -22.1492 2.00000 29 -21.8705 2.00000 30 -21.8585 2.00000 31 -21.5676 2.00000 32 -21.5354 2.00000 33 -21.2864 2.00000 34 -21.2321 2.00000 35 -20.3641 2.00000 36 -20.3277 2.00000 37 -20.2919 2.00000 38 -20.2893 2.00000 39 -20.0730 2.00000 40 -20.0226 2.00000 41 -14.7564 2.00000 42 -14.7101 2.00000 43 -14.2169 2.00000 44 -14.1997 2.00000 45 -13.7253 2.00000 46 -13.7113 2.00000 47 -13.3979 2.00000 48 -13.3459 2.00000 49 -13.0668 2.00000 50 -13.0284 2.00000 51 -12.7930 2.00000 52 -12.7228 2.00000 53 -12.5353 2.00000 54 -12.5266 2.00000 55 -11.8533 2.00000 56 -11.7648 2.00000 57 -11.6753 2.00000 58 -11.6435 2.00000 59 -11.4348 2.00000 60 -11.3131 2.00000 61 -11.2907 2.00000 62 -11.1299 2.00000 63 -10.9667 2.00000 64 -10.8816 2.00000 65 -10.8078 2.00000 66 -10.7921 2.00000 67 -10.7367 2.00000 68 -10.6520 2.00000 69 -10.5918 2.00000 70 -10.4346 2.00000 71 -10.2259 2.00000 72 -10.2055 2.00000 73 -10.0688 2.00000 74 -10.0671 2.00000 75 -10.0206 2.00000 76 -9.9847 2.00000 77 -9.9714 2.00000 78 -9.9267 2.00000 79 -9.7322 2.00000 80 -9.6775 2.00000 81 -9.6769 2.00000 82 -9.6720 2.00000 83 -9.5553 2.00000 84 -9.5384 2.00000 85 -9.0731 2.00000 86 -9.0225 2.00000 87 -8.7436 2.00000 88 -8.7302 2.00000 89 -8.6089 2.00000 90 -8.5512 2.00000 91 -8.3878 2.00000 92 -8.3675 2.00000 93 -8.2799 2.00000 94 -8.2709 2.00000 95 -8.1576 2.00000 96 -8.1575 2.00000 97 -8.0960 2.00000 98 -8.0873 2.00000 99 -8.0413 2.00000 100 -8.0354 2.00000 101 -7.9726 2.00000 102 -7.9595 2.00000 103 -7.8709 2.00000 104 -7.8394 2.00000 105 -7.7608 2.00000 106 -7.7392 2.00000 107 -7.6544 2.00000 108 -7.6487 2.00000 109 -7.5845 2.00000 110 -7.5503 2.00000 111 -7.5412 2.00000 112 -7.4560 2.00000 113 -7.4344 2.00000 114 -7.3909 2.00000 115 -7.1723 2.00000 116 -7.0296 2.00000 117 -6.9758 2.00000 118 -6.7548 2.00000 119 -6.7259 2.00000 120 -6.7150 2.00000 121 -6.6668 2.00000 122 -6.6505 2.00000 123 -6.4636 2.00000 124 -6.3716 2.00000 125 -6.3437 2.00000 126 -6.2823 2.00000 127 -6.2604 2.00000 128 -6.2164 2.00000 129 -6.1701 2.00000 130 -6.1646 2.00000 131 -6.0737 2.00000 132 -6.0599 2.00000 133 -5.4084 2.00000 134 -5.3280 2.00000 135 -5.2833 2.00000 136 -5.1845 2.00000 137 -5.0070 2.00000 138 -4.9358 2.00000 139 -4.8402 2.00000 140 -4.8323 2.00000 141 -4.5369 2.00000 142 -4.4245 2.00000 143 -4.3895 2.00000 144 -4.3297 2.00000 145 -4.2507 2.00000 146 -4.2323 2.00000 147 -3.9484 2.00000 148 -3.9336 2.00000 149 -3.8304 2.00000 150 -3.7460 2.00000 151 -3.7124 2.00000 152 -3.7115 2.00000 153 -3.5075 2.00000 154 -3.4579 2.00000 155 -2.4484 2.00000 156 -2.4088 2.00000 157 -2.2339 2.00000 158 -2.1621 2.00000 159 -1.9536 2.00000 160 -1.9368 2.00000 161 -0.8910 0.00000 162 -0.7416 0.00000 163 0.2243 0.00000 164 0.3313 0.00000 165 0.9376 0.00000 166 1.0920 0.00000 167 1.5500 0.00000 168 1.7062 0.00000 169 2.0683 0.00000 170 2.1128 0.00000 171 2.1432 0.00000 172 2.3088 0.00000 173 2.4876 0.00000 174 2.5629 0.00000 175 2.6665 0.00000 176 2.6871 0.00000 177 2.8501 0.00000 178 2.9326 0.00000 179 3.0076 0.00000 180 3.1320 0.00000 181 3.1559 0.00000 182 3.1753 0.00000 183 3.2578 0.00000 184 3.2745 0.00000 185 3.3502 0.00000 186 3.4490 0.00000 187 3.6027 0.00000 188 3.6325 0.00000 189 3.7204 0.00000 190 3.7327 0.00000 191 3.9087 0.00000 192 3.9341 0.00000 193 4.1787 0.00000 194 4.1850 0.00000 195 4.3454 0.00000 196 4.4112 0.00000 197 4.5042 0.00000 198 4.5093 0.00000 199 4.6745 0.00000 200 4.7012 0.00000 201 4.8063 0.00000 202 4.8554 0.00000 203 4.8606 0.00000 204 4.9860 0.00000 205 5.0162 0.00000 206 5.0272 0.00000 207 5.0695 0.00000 208 5.2071 0.00000 209 5.2690 0.00000 210 5.3638 0.00000 211 5.4186 0.00000 212 5.5046 0.00000 213 5.6029 0.00000 214 5.6089 0.00000 215 5.6646 0.00000 216 5.6651 0.00000 217 5.7084 0.00000 218 5.7384 0.00000 219 5.7813 0.00000 220 5.8467 0.00000 221 5.8890 0.00000 222 5.8932 0.00000 223 5.9504 0.00000 224 6.0147 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289126 Edisp (eV): -5.31343 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78748.34310 79153.28887-85665.18408 -394.42081 389.43330 322.54370 Hartree 83531.15224 83871.25705-77907.88703 -200.66148 189.51070 187.36387 E(xc) -1470.71951 -1470.07712 -1473.74918 -0.93523 1.04758 0.87034 Local ************************159208.87320 558.22938 -539.18246 -483.16069 n-local -842.92098 -835.54445 -857.00753 -2.98195 0.79665 1.09352 augment 207.23918 208.79951 219.89024 2.36100 -2.58384 -1.63220 Kinetic 6069.87607 6079.01667 6264.85069 38.90385 -38.77470 -28.08200 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71787 -6.45662 -5.83846 0.07833 -0.12094 -0.00995 ------------------------------------------------------------------------------------- Total 3.13553 0.91986 -3.31350 0.57308 0.12629 -1.01342 in kB 2.70660 0.79403 -2.86022 0.49469 0.10901 -0.87479 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 0.160E+01 0.145E+03 -.278E+01 -.108E+01 -.146E+03 -.612E+00 -.552E+00 0.151E+01 -.474E-03 -.196E-04 0.863E-03 0.338E+01 0.160E+01 0.145E+03 -.278E+01 -.108E+01 -.146E+03 -.612E+00 -.552E+00 0.151E+01 -.474E-03 -.196E-04 0.863E-03 -.168E+00 0.367E+00 -.279E+03 -.749E-01 -.102E+01 0.278E+03 0.243E+00 0.637E+00 0.105E+01 0.141E-04 0.319E-04 -.553E-03 -.168E+00 0.367E+00 -.279E+03 -.749E-01 -.102E+01 0.278E+03 0.243E+00 0.637E+00 0.105E+01 0.141E-04 0.319E-04 -.553E-03 -.101E+02 -.653E+01 -.289E+03 0.869E+01 0.805E+01 0.283E+03 0.138E+01 -.153E+01 0.592E+01 -.939E-03 -.574E-04 0.113E-02 0.540E+01 0.310E+01 0.992E+03 -.660E+01 -.592E+01 -.998E+03 0.119E+01 0.278E+01 0.615E+01 0.852E-02 -.169E-02 0.536E-02 -.101E+02 -.653E+01 -.289E+03 0.869E+01 0.805E+01 0.283E+03 0.138E+01 -.153E+01 0.592E+01 -.939E-03 -.574E-04 0.113E-02 0.540E+01 0.310E+01 0.992E+03 -.660E+01 -.592E+01 -.998E+03 0.119E+01 0.278E+01 0.615E+01 0.852E-02 -.169E-02 0.536E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 -.147E-03 0.435E-03 0.543E-03 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.186E+02 0.845E-02 -.784E-02 0.575E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.993E+01 -.147E-03 0.435E-03 0.543E-03 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.186E+02 0.845E-02 -.784E-02 0.575E-02 -.148E+02 -.887E+02 -.859E+03 0.165E+02 0.995E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.161E-02 0.286E-04 -.680E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.297E+01 0.422E+02 0.329E+02 -.162E-02 0.515E-02 0.607E-02 -.148E+02 -.887E+02 -.859E+03 0.165E+02 0.995E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.161E-02 0.286E-04 -.680E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.297E+01 0.422E+02 0.329E+02 -.162E-02 0.515E-02 0.607E-02 0.684E+01 -.203E+03 0.338E+02 -.911E+01 0.243E+03 -.645E+02 0.229E+01 -.409E+02 0.307E+02 0.899E-03 -.250E-03 0.579E-03 0.607E+02 0.980E+02 0.481E+03 -.656E+02 -.111E+03 -.452E+03 0.483E+01 0.132E+02 -.292E+02 -.104E-03 0.120E-02 -.176E-02 0.684E+01 -.203E+03 0.338E+02 -.911E+01 0.243E+03 -.645E+02 0.229E+01 -.409E+02 0.307E+02 0.899E-03 -.250E-03 0.579E-03 0.607E+02 0.980E+02 0.481E+03 -.656E+02 -.111E+03 -.452E+03 0.483E+01 0.132E+02 -.292E+02 -.104E-03 0.120E-02 -.176E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.145E-03 -.864E-03 0.611E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.709E+01 -.333E-02 -.161E-02 0.162E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.805E+01 0.145E-03 -.864E-03 0.611E-03 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.709E+01 -.333E-02 -.161E-02 0.162E-02 -.507E+01 -.161E+02 0.196E+03 -.100E+02 0.101E+02 -.231E+03 0.151E+02 0.605E+01 0.348E+02 -.149E-02 -.877E-03 0.172E-02 0.161E+02 0.303E+02 0.595E+03 -.713E+01 -.416E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 -.615E-03 0.911E-03 0.454E-02 -.507E+01 -.161E+02 0.196E+03 -.100E+02 0.101E+02 -.231E+03 0.151E+02 0.605E+01 0.348E+02 -.149E-02 -.877E-03 0.172E-02 0.161E+02 0.303E+02 0.595E+03 -.713E+01 -.416E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 -.615E-03 0.911E-03 0.454E-02 -.376E+02 0.404E+02 0.938E+02 0.733E+02 -.501E+02 -.744E+02 -.357E+02 0.967E+01 -.195E+02 0.442E-03 -.120E-02 0.106E-02 0.447E+02 -.547E+02 0.732E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.699E+01 -.119E+02 0.807E-05 -.486E-03 0.213E-02 -.376E+02 0.404E+02 0.938E+02 0.733E+02 -.501E+02 -.744E+02 -.357E+02 0.967E+01 -.195E+02 0.442E-03 -.120E-02 0.106E-02 0.447E+02 -.547E+02 0.732E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.699E+01 -.119E+02 0.807E-05 -.486E-03 0.213E-02 0.555E+02 -.296E+02 0.171E+03 -.763E+02 0.386E+02 -.139E+03 0.207E+02 -.902E+01 -.311E+02 -.159E-02 0.161E-02 0.469E-03 -.579E+02 -.934E+01 0.520E+03 0.443E+02 -.358E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.484E-03 0.449E-04 0.262E-02 0.555E+02 -.296E+02 0.171E+03 -.763E+02 0.386E+02 -.139E+03 0.207E+02 -.902E+01 -.311E+02 -.159E-02 0.161E-02 0.469E-03 -.579E+02 -.934E+01 0.520E+03 0.443E+02 -.358E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.484E-03 0.449E-04 0.262E-02 0.322E+01 -.692E+01 -.757E+03 -.207E+02 0.858E+01 0.785E+03 0.174E+02 -.167E+01 -.283E+02 -.804E-03 -.350E-03 -.125E-02 0.317E+02 0.744E+01 -.108E+04 -.524E+02 0.907E+01 0.111E+04 0.206E+02 -.165E+02 -.278E+02 0.879E-03 -.141E-02 -.232E-02 0.322E+01 -.692E+01 -.757E+03 -.207E+02 0.858E+01 0.785E+03 0.174E+02 -.167E+01 -.283E+02 -.804E-03 -.350E-03 -.125E-02 0.317E+02 0.744E+01 -.108E+04 -.524E+02 0.907E+01 0.111E+04 0.206E+02 -.165E+02 -.278E+02 0.879E-03 -.141E-02 -.232E-02 0.222E+01 0.667E+00 -.787E+03 0.142E+02 0.206E+01 0.814E+03 -.164E+02 -.272E+01 -.268E+02 0.425E-03 -.125E-03 -.116E-02 -.333E+02 0.977E+01 -.108E+04 0.557E+02 0.732E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.193E-04 -.154E-03 -.222E-02 0.222E+01 0.667E+00 -.787E+03 0.142E+02 0.206E+01 0.814E+03 -.164E+02 -.272E+01 -.268E+02 0.425E-03 -.125E-03 -.116E-02 -.333E+02 0.977E+01 -.108E+04 0.557E+02 0.732E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.193E-04 -.154E-03 -.222E-02 -.309E+02 -.321E+02 -.110E+04 0.567E+02 0.365E+02 0.107E+04 -.258E+02 -.440E+01 0.330E+02 -.582E-03 0.139E-02 -.288E-02 0.584E+01 -.975E+01 -.395E+03 -.464E+01 0.253E+02 0.419E+03 -.120E+01 -.155E+02 -.247E+02 0.424E-03 0.272E-03 -.165E-03 -.309E+02 -.321E+02 -.110E+04 0.567E+02 0.365E+02 0.107E+04 -.258E+02 -.440E+01 0.330E+02 -.582E-03 0.139E-02 -.288E-02 0.584E+01 -.975E+01 -.395E+03 -.464E+01 0.253E+02 0.419E+03 -.120E+01 -.155E+02 -.247E+02 0.424E-03 0.272E-03 -.165E-03 0.981E+01 -.532E+02 -.246E+02 -.115E+02 0.596E+02 0.297E+02 0.174E+01 -.638E+01 -.509E+01 -.141E-03 -.569E-05 0.213E-03 0.150E+01 0.120E+02 0.174E+03 0.239E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.453E+01 -.551E-03 0.871E-03 0.187E-02 0.981E+01 -.532E+02 -.246E+02 -.115E+02 0.596E+02 0.297E+02 0.174E+01 -.638E+01 -.509E+01 -.141E-03 -.569E-05 0.213E-03 0.150E+01 0.120E+02 0.174E+03 0.239E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.453E+01 -.551E-03 0.871E-03 0.187E-02 -.498E+02 0.310E+02 -.393E+01 0.560E+02 -.354E+02 0.719E+01 -.618E+01 0.443E+01 -.324E+01 -.570E-04 -.163E-03 0.189E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.615E-04 0.170E-03 0.570E-03 -.498E+02 0.310E+02 -.393E+01 0.560E+02 -.354E+02 0.719E+01 -.618E+01 0.443E+01 -.324E+01 -.570E-04 -.163E-03 0.189E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.615E-04 0.170E-03 0.570E-03 0.563E+02 0.509E+02 0.567E+02 -.623E+02 -.559E+02 -.595E+02 0.603E+01 0.501E+01 0.283E+01 0.595E-03 0.472E-03 0.370E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.723E-03 0.331E-03 0.296E-03 0.563E+02 0.509E+02 0.567E+02 -.623E+02 -.559E+02 -.595E+02 0.603E+01 0.501E+01 0.283E+01 0.595E-03 0.472E-03 0.370E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.723E-03 0.331E-03 0.296E-03 0.253E+02 -.581E+02 0.224E+02 -.282E+02 0.655E+02 -.229E+02 0.291E+01 -.732E+01 0.611E+00 0.257E-03 -.581E-03 0.207E-03 -.901E+01 0.223E+02 0.190E+03 0.962E+01 -.278E+02 -.195E+03 -.606E+00 0.547E+01 0.478E+01 0.101E-03 -.103E-02 -.124E-03 0.253E+02 -.581E+02 0.224E+02 -.282E+02 0.655E+02 -.229E+02 0.291E+01 -.732E+01 0.611E+00 0.257E-03 -.581E-03 0.207E-03 -.901E+01 0.223E+02 0.190E+03 0.962E+01 -.278E+02 -.195E+03 -.606E+00 0.547E+01 0.478E+01 0.101E-03 -.103E-02 -.124E-03 -.680E+02 -.196E+02 0.740E+02 0.753E+02 0.210E+02 -.771E+02 -.723E+01 -.145E+01 0.310E+01 -.105E-03 0.184E-04 0.434E-04 0.107E+01 -.222E+01 0.162E+03 -.445E+01 0.275E+01 -.167E+03 0.339E+01 -.517E+00 0.471E+01 -.519E-03 0.589E-04 0.823E-04 -.680E+02 -.196E+02 0.740E+02 0.753E+02 0.210E+02 -.771E+02 -.723E+01 -.145E+01 0.310E+01 -.105E-03 0.184E-04 0.434E-04 0.107E+01 -.222E+01 0.162E+03 -.445E+01 0.275E+01 -.167E+03 0.339E+01 -.517E+00 0.471E+01 -.519E-03 0.589E-04 0.823E-04 0.295E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.860E+02 0.214E+01 0.378E+01 0.381E+01 -.210E-03 -.754E-04 -.413E-04 -.600E+02 -.336E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.398E-03 -.350E-04 0.458E-03 0.295E+02 0.260E+02 0.822E+02 -.317E+02 -.298E+02 -.860E+02 0.214E+01 0.378E+01 0.381E+01 -.210E-03 -.754E-04 -.413E-04 -.600E+02 -.336E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.398E-03 -.350E-04 0.458E-03 0.328E+01 -.207E+02 -.403E+02 -.447E+01 0.250E+02 0.346E+02 0.121E+01 -.425E+01 0.569E+01 -.524E-04 -.219E-03 0.146E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.317E+00 0.720E+01 0.243E+01 0.239E-03 0.116E-03 -.223E-03 0.328E+01 -.207E+02 -.403E+02 -.447E+01 0.250E+02 0.346E+02 0.121E+01 -.425E+01 0.569E+01 -.524E-04 -.219E-03 0.146E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.317E+00 0.720E+01 0.243E+01 0.239E-03 0.116E-03 -.223E-03 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.176E+02 0.102E+03 -.618E+01 0.398E+01 0.142E+01 -.690E-04 -.255E-05 -.144E-03 -.509E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.150E-03 -.157E-03 -.285E-03 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.176E+02 0.102E+03 -.618E+01 0.398E+01 0.142E+01 -.690E-04 -.255E-05 -.144E-03 -.509E+02 -.197E+02 -.148E+03 0.573E+02 0.222E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.150E-03 -.157E-03 -.285E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.156E+01 -.264E-03 -.305E-03 -.249E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 -.185E-04 -.576E-04 -.397E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.156E+01 -.264E-03 -.305E-03 -.249E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.314E+01 -.185E-04 -.576E-04 -.397E-03 -.334E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.189E-03 0.280E-03 -.385E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.352E-01 0.744E+01 0.214E+01 -.731E-04 0.821E-04 -.294E-03 -.334E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.189E-03 0.280E-03 -.385E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.352E-01 0.744E+01 0.214E+01 -.731E-04 0.821E-04 -.294E-03 0.595E+02 -.552E+02 -.209E+03 -.655E+02 0.607E+02 0.212E+03 0.604E+01 -.551E+01 -.210E+01 -.864E-05 -.144E-03 -.292E-03 0.385E+02 0.110E+02 -.368E+01 -.451E+02 -.127E+02 -.368E+00 0.663E+01 0.163E+01 0.403E+01 0.140E-03 0.660E-04 -.210E-04 0.595E+02 -.552E+02 -.209E+03 -.655E+02 0.607E+02 0.212E+03 0.604E+01 -.551E+01 -.210E+01 -.864E-05 -.144E-03 -.292E-03 0.385E+02 0.110E+02 -.368E+01 -.451E+02 -.127E+02 -.368E+00 0.663E+01 0.163E+01 0.403E+01 0.140E-03 0.660E-04 -.210E-04 -.100E+02 0.531E+02 -.246E+03 0.110E+02 -.589E+02 0.252E+03 -.101E+01 0.575E+01 -.612E+01 0.284E-03 -.409E-04 -.493E-03 -.332E+02 0.223E+02 -.626E+01 0.396E+02 -.250E+02 0.237E+01 -.633E+01 0.271E+01 0.386E+01 0.132E-03 -.186E-04 0.321E-04 -.100E+02 0.531E+02 -.246E+03 0.110E+02 -.589E+02 0.252E+03 -.101E+01 0.575E+01 -.612E+01 0.284E-03 -.409E-04 -.493E-03 -.332E+02 0.223E+02 -.626E+01 0.396E+02 -.250E+02 0.237E+01 -.633E+01 0.271E+01 0.386E+01 0.132E-03 -.186E-04 0.321E-04 ----------------------------------------------------------------------------------------------- -.154E+01 0.372E+02 0.152E+03 0.568E-13 -.462E-13 0.270E-12 0.150E+01 -.372E+02 -.152E+03 0.199E-01 -.125E-01 0.472E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21921 -0.12261 15.13611 -0.012443 -0.012459 0.016006 3.38602 4.82768 15.13611 -0.012443 -0.012459 0.016006 6.94761 9.13965 21.22695 -0.002689 -0.019840 -0.008849 3.34237 4.18936 21.22695 -0.002689 -0.019840 -0.008849 3.25008 8.19483 19.00949 -0.014202 -0.016421 0.002309 3.81992 1.51226 12.62355 0.003276 -0.044854 0.048960 6.85532 3.24454 19.00949 -0.014202 -0.016421 0.002309 0.21469 6.46255 12.62355 0.003276 -0.044854 0.048960 0.88943 2.45534 18.78757 -0.016957 0.026282 0.006755 6.32573 7.39783 12.30600 -0.003065 -0.006985 -0.018217 4.49467 7.40564 18.78757 -0.016957 0.026282 0.006755 2.72050 2.44754 12.30600 -0.003065 -0.006985 -0.018217 3.33043 8.74472 20.48044 0.019624 -0.006185 -0.012937 3.90369 0.35307 11.76915 -0.000405 0.033456 0.025014 6.93567 3.79443 20.48044 0.019624 -0.006185 -0.012937 0.29846 5.30336 11.76915 -0.000405 0.033456 0.025014 3.11557 9.34013 18.13880 0.016323 0.005422 -0.003766 3.57656 0.99312 14.09741 0.003274 0.006883 -0.052173 6.72080 4.38983 18.13880 0.016323 0.005422 -0.003766 -0.02867 5.94341 14.09741 0.003274 0.006883 -0.052173 2.08775 7.27685 18.95564 -0.020207 -0.011261 -0.005968 5.12065 2.27984 12.69994 0.008655 -0.004688 -0.013587 5.69298 2.32656 18.95564 -0.020207 -0.011261 -0.005968 1.51542 7.23014 12.69994 0.008655 -0.004688 -0.013587 1.12827 0.60717 16.57344 -0.000275 -0.000768 -0.003606 5.43035 8.79245 14.20789 -0.002945 0.011896 -0.007749 4.73350 5.55747 16.57344 -0.000275 -0.000768 -0.003606 1.82511 3.84216 14.20789 -0.002945 0.011896 -0.007749 1.85105 5.16891 16.63372 0.000465 -0.016476 -0.005783 4.89960 4.59611 13.88929 0.014790 0.022362 -0.002431 5.45629 0.21862 16.63372 0.000465 -0.016476 -0.005783 1.29437 9.54640 13.88929 0.014790 0.022362 -0.002431 0.52907 7.70902 15.88261 -0.006659 -0.012472 -0.023553 6.71307 1.88860 14.63745 0.017766 -0.012898 0.002003 4.13431 2.75872 15.88261 -0.006659 -0.012472 -0.023553 3.10784 6.83890 14.63745 0.017766 -0.012898 0.002003 1.27431 0.58915 20.65556 -0.023017 -0.026148 -0.013790 1.25364 7.88607 21.99725 -0.004978 -0.001222 -0.001710 4.87954 5.53945 20.65556 -0.023017 -0.026148 -0.013790 4.85887 2.93577 21.99725 -0.004978 -0.001222 -0.001710 1.76777 5.50677 20.77542 0.014726 -0.010751 -0.002367 1.84306 2.91278 21.97959 -0.000866 0.005435 0.008282 5.37300 0.55647 20.77542 0.014726 -0.010751 -0.002367 5.44829 7.86307 21.97959 -0.000866 0.005435 0.008282 3.43849 5.11341 23.15688 -0.005088 0.010154 -0.002891 3.30860 3.37935 19.39798 0.007473 0.001593 -0.009375 7.04372 0.16311 23.15688 -0.005088 0.010154 -0.002891 6.91384 8.32964 19.39798 0.007473 0.001593 -0.009375 0.93799 1.34173 17.18337 0.000610 0.003122 0.002227 5.75812 8.26060 13.37055 0.011895 -0.007600 0.011574 4.54322 6.29202 17.18337 0.000610 0.003122 0.002227 2.15289 3.31030 13.37055 0.011895 -0.007600 0.011574 1.85593 0.09549 16.97672 -0.004368 0.003858 0.001740 4.74378 9.44664 13.91321 0.002424 -0.003479 0.008843 5.46117 5.04579 16.97672 -0.004368 0.003858 0.001740 1.13855 4.49634 13.91321 0.002424 -0.003479 0.008843 1.13304 4.59830 16.29981 0.014055 0.004149 0.004358 5.75017 5.12550 13.91995 0.002049 -0.000494 0.004328 4.73827 9.54860 16.29981 0.014055 0.004149 0.004358 2.14493 0.17521 13.91995 0.002049 -0.000494 0.004328 1.47156 6.07786 16.54643 0.002297 0.000775 0.000572 4.99666 3.83760 13.24216 -0.002070 -0.013306 -0.005069 5.07679 1.12756 16.54643 0.002297 0.000775 0.000572 1.39142 8.78789 13.24216 -0.002070 -0.013306 -0.005069 1.42001 7.88310 15.49767 0.007955 0.001487 0.004904 6.10959 1.99261 13.79686 -0.001645 0.014043 -0.000586 5.02524 2.93280 15.49767 0.007955 0.001487 0.004904 2.50435 6.94291 13.79686 -0.001645 0.014043 -0.000586 0.17379 7.02659 15.17525 0.006663 0.017376 0.019283 0.33384 2.37016 14.42719 -0.005500 0.001831 0.002995 3.77903 2.07630 15.17525 0.006663 0.017376 0.019283 3.93908 7.32046 14.42719 -0.005500 0.001831 0.002995 1.11341 1.17919 19.85622 0.006904 0.007725 0.001230 1.22041 6.94817 21.66714 -0.006853 0.005948 -0.005203 4.71865 6.12948 19.85622 0.006904 0.007725 0.001230 4.82564 1.99788 21.66714 -0.006853 0.005948 -0.005203 2.09398 0.05923 20.45331 -0.002312 0.007142 0.011339 2.09332 8.20272 21.55916 0.006797 -0.002058 0.006701 5.69922 5.00953 20.45331 -0.002312 0.007142 0.011339 5.69856 3.25243 21.55916 0.006797 -0.002058 0.006701 0.95940 4.96175 20.55270 -0.010262 -0.000664 0.000745 0.99536 3.21773 21.56111 -0.012613 0.004964 -0.002682 4.56463 0.01146 20.55270 -0.010262 -0.000664 0.000745 4.60059 8.16802 21.56111 -0.012613 0.004964 -0.002682 1.93701 6.10175 19.96230 -0.003249 0.011441 -0.001059 1.84327 1.96378 21.69135 0.012556 -0.001835 0.001495 5.54225 1.15145 19.96230 -0.003249 0.011441 -0.001059 5.44851 6.91408 21.69135 0.012556 -0.001835 0.001495 2.73482 5.73097 23.42032 0.002271 0.003900 -0.000573 2.48797 3.16822 18.89302 -0.001532 0.008709 0.010219 6.34005 0.78068 23.42032 0.002271 0.003900 -0.000573 6.09320 8.11851 18.89302 -0.001532 0.008709 0.010219 -0.07423 -0.48656 23.87482 -0.017808 0.007175 -0.002160 0.49084 7.98510 18.91171 -0.000836 0.005733 0.004205 3.53101 4.46374 23.87482 -0.017808 0.007175 -0.002160 4.09608 3.03480 18.91171 -0.000836 0.005733 0.004205 ----------------------------------------------------------------------------------- total drift: -0.021154 -0.009307 0.000393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7811977005 eV energy without entropy= -504.7811977003 energy(sigma->0) = -504.78119770 d Force = 0.6174832E-03[ 0.436E-03, 0.799E-03] d Energy = 0.6590456E-03-0.416E-04 d Force =-0.5881659E+01[-0.588E+01,-0.588E+01] d Ewald =-0.5881659E+01 0.697E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000659 1 .order -0.000617 -0.000799 -0.000436 (g-gl).g = 0.339E-02 g.g = 0.446E-02 gl.gl = 0.357E-02 g(Force) = 0.446E-02 g(Stress)= 0.000E+00 ortho =-0.120E-03 gamma = 0.94983 trial = 0.18396 opt step = 0.28982 (harmonic = 0.40411) maximal distance =0.00266868 next E = -504.781331 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1642654E-03 (-0.6509018E-02) number of electron 320.0000003 magnetization augmentation part 24.2918858 magnetization free energy = -0.499467928116E+03 energy without entropy= -0.499467928116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1317522E-03 (-0.1501638E-03) number of electron 320.0000003 magnetization augmentation part 24.2913738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 0.9901 free energy = -0.499468059868E+03 energy without entropy= -0.499468059868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9566684E-05 (-0.4220543E-05) number of electron 320.0000003 magnetization augmentation part 24.2913738 magnetization free energy = -0.499468050302E+03 energy without entropy= -0.499468050301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6439 2 -41.6439 3 -44.6050 4 -44.6050 5-100.0689 6 -96.0340 7-100.0689 8 -96.0340 9 -79.8406 10 -75.6998 11 -79.8406 12 -75.6998 13 -80.1708 14 -75.3071 15 -80.1708 16 -75.3071 17 -79.4006 18 -76.1718 19 -79.4006 20 -76.1718 21 -79.7465 22 -75.9377 23 -79.7465 24 -75.9377 25 -78.5507 26 -77.0892 27 -78.5507 28 -77.0892 29 -78.4026 30 -76.6610 31 -78.4026 32 -76.6610 33 -77.5358 34 -77.2971 35 -77.5358 36 -77.2971 37 -80.7444 38 -80.7238 39 -80.7444 40 -80.7238 41 -80.6988 42 -80.5363 43 -80.6988 44 -80.5363 45 -81.6518 46 -79.8854 47 -81.6518 48 -79.8854 49 -42.4865 50 -39.3864 51 -42.4865 52 -39.3864 53 -42.3254 54 -40.5100 55 -42.3254 56 -40.5100 57 -42.2825 58 -39.8402 59 -42.2825 60 -39.8402 61 -41.8442 62 -39.7769 63 -41.8442 64 -39.7769 65 -41.3648 66 -39.7233 67 -41.3648 68 -39.7233 69 -39.9955 70 -41.0188 71 -39.9955 72 -41.0188 73 -43.7472 74 -44.1659 75 -43.7472 76 -44.1659 77 -44.0963 78 -44.1132 79 -44.0963 80 -44.1132 81 -44.0223 82 -44.0790 83 -44.0223 84 -44.0790 85 -43.4445 86 -44.0049 87 -43.4445 88 -44.0049 89 -45.5101 90 -43.2702 91 -45.5101 92 -43.2702 93 -45.4722 94 -43.2318 95 -45.4722 96 -43.2318 E-fermi : -1.7130 XC(G=0): -4.2367 alpha+bet : -3.1374 Fermi energy: -1.7130299526 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.4978 2.00000 3 -26.3534 2.00000 4 -26.3444 2.00000 5 -25.7102 2.00000 6 -25.6147 2.00000 7 -25.5141 2.00000 8 -25.4309 2.00000 9 -25.4007 2.00000 10 -25.1731 2.00000 11 -25.0472 2.00000 12 -25.0010 2.00000 13 -24.6089 2.00000 14 -24.6007 2.00000 15 -24.4372 2.00000 16 -24.4151 2.00000 17 -24.3744 2.00000 18 -24.3555 2.00000 19 -24.3131 2.00000 20 -24.3008 2.00000 21 -24.1359 2.00000 22 -24.0312 2.00000 23 -23.3108 2.00000 24 -23.2871 2.00000 25 -23.1314 2.00000 26 -23.1300 2.00000 27 -22.1569 2.00000 28 -22.1557 2.00000 29 -21.8345 2.00000 30 -21.8270 2.00000 31 -21.6248 2.00000 32 -21.5413 2.00000 33 -21.3177 2.00000 34 -21.2077 2.00000 35 -20.3803 2.00000 36 -20.3208 2.00000 37 -20.2914 2.00000 38 -20.2615 2.00000 39 -20.0969 2.00000 40 -20.0200 2.00000 41 -14.8315 2.00000 42 -14.4347 2.00000 43 -14.2201 2.00000 44 -14.1977 2.00000 45 -13.8492 2.00000 46 -13.7236 2.00000 47 -13.4548 2.00000 48 -13.1183 2.00000 49 -12.9451 2.00000 50 -12.8263 2.00000 51 -12.8155 2.00000 52 -12.7940 2.00000 53 -12.5825 2.00000 54 -12.5508 2.00000 55 -12.0582 2.00000 56 -11.8494 2.00000 57 -11.7601 2.00000 58 -11.6266 2.00000 59 -11.5707 2.00000 60 -11.3273 2.00000 61 -11.2975 2.00000 62 -11.2134 2.00000 63 -11.0224 2.00000 64 -10.8349 2.00000 65 -10.8141 2.00000 66 -10.7189 2.00000 67 -10.6917 2.00000 68 -10.6829 2.00000 69 -10.5810 2.00000 70 -10.4579 2.00000 71 -10.3918 2.00000 72 -10.2158 2.00000 73 -10.1538 2.00000 74 -10.0513 2.00000 75 -10.0258 2.00000 76 -10.0134 2.00000 77 -9.9721 2.00000 78 -9.7778 2.00000 79 -9.7503 2.00000 80 -9.7377 2.00000 81 -9.7362 2.00000 82 -9.6142 2.00000 83 -9.5917 2.00000 84 -9.4861 2.00000 85 -9.1770 2.00000 86 -8.8730 2.00000 87 -8.7204 2.00000 88 -8.6829 2.00000 89 -8.4977 2.00000 90 -8.4818 2.00000 91 -8.4763 2.00000 92 -8.3523 2.00000 93 -8.3403 2.00000 94 -8.3084 2.00000 95 -8.2018 2.00000 96 -8.1541 2.00000 97 -8.0837 2.00000 98 -8.0807 2.00000 99 -7.9598 2.00000 100 -7.9591 2.00000 101 -7.8944 2.00000 102 -7.8872 2.00000 103 -7.8801 2.00000 104 -7.8360 2.00000 105 -7.8060 2.00000 106 -7.8040 2.00000 107 -7.7398 2.00000 108 -7.7319 2.00000 109 -7.7119 2.00000 110 -7.5040 2.00000 111 -7.5001 2.00000 112 -7.4661 2.00000 113 -7.4315 2.00000 114 -7.3144 2.00000 115 -7.1346 2.00000 116 -6.9344 2.00000 117 -6.8039 2.00000 118 -6.7812 2.00000 119 -6.7636 2.00000 120 -6.7196 2.00000 121 -6.6999 2.00000 122 -6.6669 2.00000 123 -6.4930 2.00000 124 -6.4849 2.00000 125 -6.3312 2.00000 126 -6.3220 2.00000 127 -6.2248 2.00000 128 -6.2179 2.00000 129 -6.1684 2.00000 130 -6.0509 2.00000 131 -6.0279 2.00000 132 -5.9674 2.00000 133 -5.3810 2.00000 134 -5.3098 2.00000 135 -5.3084 2.00000 136 -5.1953 2.00000 137 -5.0240 2.00000 138 -4.9601 2.00000 139 -4.8471 2.00000 140 -4.7684 2.00000 141 -4.5085 2.00000 142 -4.4849 2.00000 143 -4.4265 2.00000 144 -4.2849 2.00000 145 -4.2668 2.00000 146 -4.1523 2.00000 147 -3.9339 2.00000 148 -3.9103 2.00000 149 -3.8108 2.00000 150 -3.8015 2.00000 151 -3.7018 2.00000 152 -3.6801 2.00000 153 -3.5733 2.00000 154 -3.4353 2.00000 155 -2.4663 2.00000 156 -2.4043 2.00000 157 -2.2560 2.00000 158 -2.1529 2.00000 159 -1.9516 2.00000 160 -1.9255 2.00000 161 -1.5029 0.00000 162 -0.2940 0.00000 163 0.0060 0.00000 164 0.3682 0.00000 165 1.0502 0.00000 166 1.2625 0.00000 167 1.5211 0.00000 168 1.8597 0.00000 169 1.9745 0.00000 170 1.9810 0.00000 171 1.9995 0.00000 172 2.2454 0.00000 173 2.4695 0.00000 174 2.5225 0.00000 175 2.6978 0.00000 176 2.7686 0.00000 177 2.8674 0.00000 178 2.9666 0.00000 179 2.9984 0.00000 180 3.0240 0.00000 181 3.0272 0.00000 182 3.1782 0.00000 183 3.2071 0.00000 184 3.2885 0.00000 185 3.3806 0.00000 186 3.4900 0.00000 187 3.5629 0.00000 188 3.7497 0.00000 189 3.7775 0.00000 190 3.7980 0.00000 191 3.8159 0.00000 192 3.9514 0.00000 193 4.1328 0.00000 194 4.1438 0.00000 195 4.1523 0.00000 196 4.2234 0.00000 197 4.2984 0.00000 198 4.4686 0.00000 199 4.5229 0.00000 200 4.6355 0.00000 201 4.7165 0.00000 202 4.9669 0.00000 203 4.9904 0.00000 204 5.0493 0.00000 205 5.1731 0.00000 206 5.2413 0.00000 207 5.2890 0.00000 208 5.2961 0.00000 209 5.3264 0.00000 210 5.3557 0.00000 211 5.4777 0.00000 212 5.5100 0.00000 213 5.5646 0.00000 214 5.5887 0.00000 215 5.6448 0.00000 216 5.6533 0.00000 217 5.7406 0.00000 218 5.7849 0.00000 219 5.8265 0.00000 220 5.8812 0.00000 221 5.8944 0.00000 222 5.9700 0.00000 223 5.9738 0.00000 224 6.0692 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5092 2.00000 2 -28.5001 2.00000 3 -26.3508 2.00000 4 -26.3462 2.00000 5 -25.6917 2.00000 6 -25.6461 2.00000 7 -25.4896 2.00000 8 -25.4499 2.00000 9 -25.3550 2.00000 10 -25.2418 2.00000 11 -25.0404 2.00000 12 -25.0182 2.00000 13 -24.6628 2.00000 14 -24.6504 2.00000 15 -24.4310 2.00000 16 -24.4228 2.00000 17 -24.4198 2.00000 18 -24.4085 2.00000 19 -24.2018 2.00000 20 -24.1695 2.00000 21 -24.1125 2.00000 22 -24.0343 2.00000 23 -23.3060 2.00000 24 -23.2940 2.00000 25 -23.1312 2.00000 26 -23.1305 2.00000 27 -22.1534 2.00000 28 -22.1525 2.00000 29 -21.8628 2.00000 30 -21.8621 2.00000 31 -21.5802 2.00000 32 -21.5380 2.00000 33 -21.2817 2.00000 34 -21.2299 2.00000 35 -20.3620 2.00000 36 -20.3272 2.00000 37 -20.2964 2.00000 38 -20.2861 2.00000 39 -20.0717 2.00000 40 -20.0335 2.00000 41 -14.8046 2.00000 42 -14.6278 2.00000 43 -14.2150 2.00000 44 -14.2032 2.00000 45 -13.8543 2.00000 46 -13.7759 2.00000 47 -13.3105 2.00000 48 -13.2499 2.00000 49 -13.0682 2.00000 50 -13.0102 2.00000 51 -12.7640 2.00000 52 -12.7333 2.00000 53 -12.5556 2.00000 54 -12.4917 2.00000 55 -11.9717 2.00000 56 -11.9208 2.00000 57 -11.5895 2.00000 58 -11.5151 2.00000 59 -11.4764 2.00000 60 -11.2763 2.00000 61 -11.2474 2.00000 62 -11.2178 2.00000 63 -10.9720 2.00000 64 -10.8556 2.00000 65 -10.8170 2.00000 66 -10.7707 2.00000 67 -10.7186 2.00000 68 -10.6354 2.00000 69 -10.5658 2.00000 70 -10.4718 2.00000 71 -10.2765 2.00000 72 -10.2025 2.00000 73 -10.1013 2.00000 74 -10.0603 2.00000 75 -10.0252 2.00000 76 -9.9906 2.00000 77 -9.9614 2.00000 78 -9.9570 2.00000 79 -9.7716 2.00000 80 -9.7566 2.00000 81 -9.6823 2.00000 82 -9.5736 2.00000 83 -9.5615 2.00000 84 -9.4628 2.00000 85 -9.1245 2.00000 86 -8.8811 2.00000 87 -8.8031 2.00000 88 -8.7016 2.00000 89 -8.5649 2.00000 90 -8.5413 2.00000 91 -8.3879 2.00000 92 -8.3591 2.00000 93 -8.3070 2.00000 94 -8.2736 2.00000 95 -8.1962 2.00000 96 -8.1214 2.00000 97 -8.0902 2.00000 98 -8.0830 2.00000 99 -8.0454 2.00000 100 -8.0228 2.00000 101 -7.9983 2.00000 102 -7.9620 2.00000 103 -7.9219 2.00000 104 -7.8167 2.00000 105 -7.8018 2.00000 106 -7.7472 2.00000 107 -7.7377 2.00000 108 -7.6921 2.00000 109 -7.6429 2.00000 110 -7.5328 2.00000 111 -7.4806 2.00000 112 -7.4763 2.00000 113 -7.4410 2.00000 114 -7.4279 2.00000 115 -7.0714 2.00000 116 -7.0282 2.00000 117 -6.8294 2.00000 118 -6.8182 2.00000 119 -6.7254 2.00000 120 -6.7047 2.00000 121 -6.6788 2.00000 122 -6.6324 2.00000 123 -6.4178 2.00000 124 -6.4091 2.00000 125 -6.3401 2.00000 126 -6.3259 2.00000 127 -6.2844 2.00000 128 -6.1924 2.00000 129 -6.1683 2.00000 130 -6.1619 2.00000 131 -6.0825 2.00000 132 -6.0605 2.00000 133 -5.3841 2.00000 134 -5.3518 2.00000 135 -5.2954 2.00000 136 -5.2084 2.00000 137 -4.9992 2.00000 138 -4.9627 2.00000 139 -4.8302 2.00000 140 -4.7984 2.00000 141 -4.5027 2.00000 142 -4.5015 2.00000 143 -4.3673 2.00000 144 -4.3116 2.00000 145 -4.2727 2.00000 146 -4.2283 2.00000 147 -3.9478 2.00000 148 -3.9407 2.00000 149 -3.7867 2.00000 150 -3.7746 2.00000 151 -3.7023 2.00000 152 -3.7009 2.00000 153 -3.5280 2.00000 154 -3.4595 2.00000 155 -2.4370 2.00000 156 -2.4076 2.00000 157 -2.2265 2.00000 158 -2.1755 2.00000 159 -1.9523 2.00000 160 -1.9400 2.00000 161 -1.1564 0.00000 162 -0.4474 0.00000 163 0.3528 0.00000 164 0.4484 0.00000 165 0.7667 0.00000 166 1.1714 0.00000 167 1.5217 0.00000 168 1.6362 0.00000 169 1.8131 0.00000 170 1.8721 0.00000 171 2.1952 0.00000 172 2.3623 0.00000 173 2.4727 0.00000 174 2.4957 0.00000 175 2.6038 0.00000 176 2.7376 0.00000 177 2.7884 0.00000 178 2.9275 0.00000 179 3.0848 0.00000 180 3.0977 0.00000 181 3.1458 0.00000 182 3.1676 0.00000 183 3.3141 0.00000 184 3.3843 0.00000 185 3.3954 0.00000 186 3.4892 0.00000 187 3.5422 0.00000 188 3.7114 0.00000 189 3.7918 0.00000 190 3.8400 0.00000 191 3.9075 0.00000 192 4.0567 0.00000 193 4.2008 0.00000 194 4.2436 0.00000 195 4.2961 0.00000 196 4.3729 0.00000 197 4.4686 0.00000 198 4.5208 0.00000 199 4.6306 0.00000 200 4.6523 0.00000 201 4.8165 0.00000 202 4.8271 0.00000 203 4.8922 0.00000 204 4.9957 0.00000 205 5.0259 0.00000 206 5.1261 0.00000 207 5.1425 0.00000 208 5.2268 0.00000 209 5.2933 0.00000 210 5.4088 0.00000 211 5.4278 0.00000 212 5.5091 0.00000 213 5.5416 0.00000 214 5.5586 0.00000 215 5.6514 0.00000 216 5.6570 0.00000 217 5.7532 0.00000 218 5.7915 0.00000 219 5.8109 0.00000 220 5.8488 0.00000 221 5.9052 0.00000 222 5.9429 0.00000 223 6.0216 0.00000 224 6.0267 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.5069 2.00000 3 -26.3488 2.00000 4 -26.3488 2.00000 5 -25.6569 2.00000 6 -25.6569 2.00000 7 -25.5290 2.00000 8 -25.5290 2.00000 9 -25.2052 2.00000 10 -25.2052 2.00000 11 -25.0605 2.00000 12 -25.0605 2.00000 13 -24.6031 2.00000 14 -24.6031 2.00000 15 -24.4262 2.00000 16 -24.4262 2.00000 17 -24.3645 2.00000 18 -24.3645 2.00000 19 -24.3078 2.00000 20 -24.3078 2.00000 21 -24.0789 2.00000 22 -24.0789 2.00000 23 -23.2994 2.00000 24 -23.2994 2.00000 25 -23.1308 2.00000 26 -23.1308 2.00000 27 -22.1563 2.00000 28 -22.1563 2.00000 29 -21.8321 2.00000 30 -21.8321 2.00000 31 -21.5808 2.00000 32 -21.5808 2.00000 33 -21.2669 2.00000 34 -21.2669 2.00000 35 -20.3467 2.00000 36 -20.3467 2.00000 37 -20.2758 2.00000 38 -20.2758 2.00000 39 -20.0593 2.00000 40 -20.0593 2.00000 41 -14.6855 2.00000 42 -14.6855 2.00000 43 -14.2094 2.00000 44 -14.2094 2.00000 45 -13.6135 2.00000 46 -13.6135 2.00000 47 -13.4214 2.00000 48 -13.4214 2.00000 49 -12.8926 2.00000 50 -12.8926 2.00000 51 -12.8008 2.00000 52 -12.8008 2.00000 53 -12.6075 2.00000 54 -12.6075 2.00000 55 -11.9031 2.00000 56 -11.9031 2.00000 57 -11.6357 2.00000 58 -11.6357 2.00000 59 -11.4754 2.00000 60 -11.4754 2.00000 61 -11.2794 2.00000 62 -11.2794 2.00000 63 -10.9081 2.00000 64 -10.9081 2.00000 65 -10.7657 2.00000 66 -10.7657 2.00000 67 -10.7439 2.00000 68 -10.7439 2.00000 69 -10.5633 2.00000 70 -10.5633 2.00000 71 -10.2749 2.00000 72 -10.2749 2.00000 73 -10.0755 2.00000 74 -10.0755 2.00000 75 -10.0206 2.00000 76 -10.0206 2.00000 77 -9.8242 2.00000 78 -9.8242 2.00000 79 -9.7225 2.00000 80 -9.7225 2.00000 81 -9.7002 2.00000 82 -9.7002 2.00000 83 -9.5784 2.00000 84 -9.5784 2.00000 85 -8.9953 2.00000 86 -8.9953 2.00000 87 -8.6948 2.00000 88 -8.6948 2.00000 89 -8.5062 2.00000 90 -8.5062 2.00000 91 -8.4384 2.00000 92 -8.4384 2.00000 93 -8.3190 2.00000 94 -8.3190 2.00000 95 -8.1435 2.00000 96 -8.1435 2.00000 97 -8.0833 2.00000 98 -8.0833 2.00000 99 -8.0056 2.00000 100 -8.0056 2.00000 101 -7.9374 2.00000 102 -7.9374 2.00000 103 -7.8350 2.00000 104 -7.8350 2.00000 105 -7.7470 2.00000 106 -7.7470 2.00000 107 -7.7210 2.00000 108 -7.7210 2.00000 109 -7.5664 2.00000 110 -7.5664 2.00000 111 -7.4623 2.00000 112 -7.4623 2.00000 113 -7.4375 2.00000 114 -7.4375 2.00000 115 -7.0832 2.00000 116 -7.0832 2.00000 117 -6.8730 2.00000 118 -6.8730 2.00000 119 -6.6995 2.00000 120 -6.6995 2.00000 121 -6.6792 2.00000 122 -6.6792 2.00000 123 -6.4414 2.00000 124 -6.4414 2.00000 125 -6.2995 2.00000 126 -6.2995 2.00000 127 -6.1972 2.00000 128 -6.1972 2.00000 129 -6.1546 2.00000 130 -6.1546 2.00000 131 -6.0038 2.00000 132 -6.0038 2.00000 133 -5.3233 2.00000 134 -5.3233 2.00000 135 -5.2426 2.00000 136 -5.2426 2.00000 137 -5.0073 2.00000 138 -5.0073 2.00000 139 -4.8005 2.00000 140 -4.8005 2.00000 141 -4.4857 2.00000 142 -4.4857 2.00000 143 -4.3305 2.00000 144 -4.3305 2.00000 145 -4.2586 2.00000 146 -4.2586 2.00000 147 -3.9380 2.00000 148 -3.9380 2.00000 149 -3.7753 2.00000 150 -3.7753 2.00000 151 -3.7200 2.00000 152 -3.7200 2.00000 153 -3.4970 2.00000 154 -3.4970 2.00000 155 -2.4268 2.00000 156 -2.4268 2.00000 157 -2.2041 2.00000 158 -2.2041 2.00000 159 -1.9444 2.00000 160 -1.9444 2.00000 161 -1.0818 0.00000 162 -1.0818 0.00000 163 0.4195 0.00000 164 0.4195 0.00000 165 1.2371 0.00000 166 1.2371 0.00000 167 1.5882 0.00000 168 1.5882 0.00000 169 1.9079 0.00000 170 1.9079 0.00000 171 2.1744 0.00000 172 2.1744 0.00000 173 2.4863 0.00000 174 2.4863 0.00000 175 2.6635 0.00000 176 2.6635 0.00000 177 2.9083 0.00000 178 2.9083 0.00000 179 3.0274 0.00000 180 3.0274 0.00000 181 3.1226 0.00000 182 3.1226 0.00000 183 3.2439 0.00000 184 3.2439 0.00000 185 3.4301 0.00000 186 3.4301 0.00000 187 3.6020 0.00000 188 3.6020 0.00000 189 3.7477 0.00000 190 3.7477 0.00000 191 3.9455 0.00000 192 3.9455 0.00000 193 4.2887 0.00000 194 4.2887 0.00000 195 4.4070 0.00000 196 4.4070 0.00000 197 4.5006 0.00000 198 4.5006 0.00000 199 4.6152 0.00000 200 4.6152 0.00000 201 4.7801 0.00000 202 4.7801 0.00000 203 4.9546 0.00000 204 4.9546 0.00000 205 5.0069 0.00000 206 5.0069 0.00000 207 5.2041 0.00000 208 5.2041 0.00000 209 5.2298 0.00000 210 5.2298 0.00000 211 5.4527 0.00000 212 5.4527 0.00000 213 5.5434 0.00000 214 5.5434 0.00000 215 5.6317 0.00000 216 5.6317 0.00000 217 5.7046 0.00000 218 5.7046 0.00000 219 5.8408 0.00000 220 5.8408 0.00000 221 5.9208 0.00000 222 5.9208 0.00000 223 5.9788 0.00000 224 5.9788 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5049 2.00000 2 -28.5045 2.00000 3 -26.3495 2.00000 4 -26.3473 2.00000 5 -25.6519 2.00000 6 -25.6368 2.00000 7 -25.5532 2.00000 8 -25.5442 2.00000 9 -25.2044 2.00000 10 -25.1807 2.00000 11 -25.0842 2.00000 12 -25.0720 2.00000 13 -24.6667 2.00000 14 -24.6650 2.00000 15 -24.4259 2.00000 16 -24.4251 2.00000 17 -24.4192 2.00000 18 -24.4069 2.00000 19 -24.1886 2.00000 20 -24.1874 2.00000 21 -24.0698 2.00000 22 -24.0641 2.00000 23 -23.3068 2.00000 24 -23.2926 2.00000 25 -23.1323 2.00000 26 -23.1301 2.00000 27 -22.1548 2.00000 28 -22.1513 2.00000 29 -21.8710 2.00000 30 -21.8591 2.00000 31 -21.5683 2.00000 32 -21.5362 2.00000 33 -21.2870 2.00000 34 -21.2328 2.00000 35 -20.3633 2.00000 36 -20.3292 2.00000 37 -20.2897 2.00000 38 -20.2895 2.00000 39 -20.0780 2.00000 40 -20.0271 2.00000 41 -14.7574 2.00000 42 -14.7111 2.00000 43 -14.2179 2.00000 44 -14.2008 2.00000 45 -13.7262 2.00000 46 -13.7120 2.00000 47 -13.3981 2.00000 48 -13.3465 2.00000 49 -13.0673 2.00000 50 -13.0291 2.00000 51 -12.7936 2.00000 52 -12.7235 2.00000 53 -12.5362 2.00000 54 -12.5275 2.00000 55 -11.8541 2.00000 56 -11.7657 2.00000 57 -11.6762 2.00000 58 -11.6445 2.00000 59 -11.4354 2.00000 60 -11.3138 2.00000 61 -11.2914 2.00000 62 -11.1307 2.00000 63 -10.9671 2.00000 64 -10.8812 2.00000 65 -10.8075 2.00000 66 -10.7925 2.00000 67 -10.7374 2.00000 68 -10.6528 2.00000 69 -10.5926 2.00000 70 -10.4350 2.00000 71 -10.2266 2.00000 72 -10.2059 2.00000 73 -10.0693 2.00000 74 -10.0676 2.00000 75 -10.0214 2.00000 76 -9.9857 2.00000 77 -9.9729 2.00000 78 -9.9274 2.00000 79 -9.7334 2.00000 80 -9.6784 2.00000 81 -9.6775 2.00000 82 -9.6729 2.00000 83 -9.5557 2.00000 84 -9.5387 2.00000 85 -9.0734 2.00000 86 -9.0223 2.00000 87 -8.7446 2.00000 88 -8.7310 2.00000 89 -8.6097 2.00000 90 -8.5519 2.00000 91 -8.3886 2.00000 92 -8.3683 2.00000 93 -8.2807 2.00000 94 -8.2719 2.00000 95 -8.1585 2.00000 96 -8.1584 2.00000 97 -8.0966 2.00000 98 -8.0883 2.00000 99 -8.0421 2.00000 100 -8.0362 2.00000 101 -7.9732 2.00000 102 -7.9600 2.00000 103 -7.8716 2.00000 104 -7.8404 2.00000 105 -7.7617 2.00000 106 -7.7401 2.00000 107 -7.6551 2.00000 108 -7.6496 2.00000 109 -7.5846 2.00000 110 -7.5505 2.00000 111 -7.5422 2.00000 112 -7.4566 2.00000 113 -7.4352 2.00000 114 -7.3921 2.00000 115 -7.1725 2.00000 116 -7.0296 2.00000 117 -6.9760 2.00000 118 -6.7554 2.00000 119 -6.7265 2.00000 120 -6.7156 2.00000 121 -6.6672 2.00000 122 -6.6507 2.00000 123 -6.4640 2.00000 124 -6.3726 2.00000 125 -6.3448 2.00000 126 -6.2828 2.00000 127 -6.2610 2.00000 128 -6.2167 2.00000 129 -6.1704 2.00000 130 -6.1651 2.00000 131 -6.0739 2.00000 132 -6.0599 2.00000 133 -5.4096 2.00000 134 -5.3288 2.00000 135 -5.2841 2.00000 136 -5.1853 2.00000 137 -5.0080 2.00000 138 -4.9369 2.00000 139 -4.8408 2.00000 140 -4.8328 2.00000 141 -4.5378 2.00000 142 -4.4253 2.00000 143 -4.3904 2.00000 144 -4.3307 2.00000 145 -4.2518 2.00000 146 -4.2333 2.00000 147 -3.9483 2.00000 148 -3.9335 2.00000 149 -3.8301 2.00000 150 -3.7454 2.00000 151 -3.7132 2.00000 152 -3.7117 2.00000 153 -3.5080 2.00000 154 -3.4583 2.00000 155 -2.4468 2.00000 156 -2.4077 2.00000 157 -2.2342 2.00000 158 -2.1619 2.00000 159 -1.9524 2.00000 160 -1.9357 2.00000 161 -0.8914 0.00000 162 -0.7421 0.00000 163 0.2240 0.00000 164 0.3305 0.00000 165 0.9370 0.00000 166 1.0909 0.00000 167 1.5491 0.00000 168 1.7057 0.00000 169 2.0675 0.00000 170 2.1120 0.00000 171 2.1434 0.00000 172 2.3081 0.00000 173 2.4865 0.00000 174 2.5620 0.00000 175 2.6656 0.00000 176 2.6863 0.00000 177 2.8485 0.00000 178 2.9310 0.00000 179 3.0067 0.00000 180 3.1311 0.00000 181 3.1547 0.00000 182 3.1733 0.00000 183 3.2566 0.00000 184 3.2733 0.00000 185 3.3488 0.00000 186 3.4479 0.00000 187 3.6015 0.00000 188 3.6307 0.00000 189 3.7171 0.00000 190 3.7309 0.00000 191 3.9049 0.00000 192 3.9291 0.00000 193 4.1762 0.00000 194 4.1814 0.00000 195 4.3419 0.00000 196 4.4093 0.00000 197 4.5003 0.00000 198 4.5063 0.00000 199 4.6706 0.00000 200 4.6997 0.00000 201 4.8041 0.00000 202 4.8468 0.00000 203 4.8581 0.00000 204 4.9816 0.00000 205 5.0143 0.00000 206 5.0258 0.00000 207 5.0681 0.00000 208 5.2033 0.00000 209 5.2678 0.00000 210 5.3587 0.00000 211 5.4179 0.00000 212 5.5016 0.00000 213 5.5978 0.00000 214 5.6059 0.00000 215 5.6604 0.00000 216 5.6635 0.00000 217 5.7038 0.00000 218 5.7367 0.00000 219 5.7789 0.00000 220 5.8453 0.00000 221 5.8868 0.00000 222 5.8909 0.00000 223 5.9485 0.00000 224 6.0139 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289124 Edisp (eV): -5.31340 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78750.35942 79156.56680-85667.09442 -394.27753 389.90185 322.19077 Hartree 83533.75267 83874.18436-77910.23836 -200.61058 189.63009 187.23625 E(xc) -1470.73046 -1470.08572 -1473.75503 -0.93530 1.04775 0.86960 Local ************************159213.24800 558.05466 -539.69418 -482.71813 n-local -842.94012 -835.55305 -856.98734 -2.98643 0.80653 1.09036 augment 207.24979 208.79937 219.88781 2.36058 -2.58495 -1.63123 Kinetic 6070.09435 6079.05630 6264.78636 38.90169 -38.80573 -28.05511 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71854 -6.45772 -5.83885 0.07836 -0.12042 -0.01004 ------------------------------------------------------------------------------------- Total 3.15096 0.99386 -3.25316 0.58544 0.18095 -1.02753 in kB 2.71992 0.85790 -2.80814 0.50535 0.15620 -0.88696 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.336E+01 0.161E+01 0.145E+03 -.277E+01 -.108E+01 -.146E+03 -.611E+00 -.554E+00 0.151E+01 0.208E-03 -.383E-03 0.144E-02 0.336E+01 0.161E+01 0.145E+03 -.277E+01 -.108E+01 -.146E+03 -.611E+00 -.554E+00 0.151E+01 0.208E-03 -.383E-03 0.144E-02 -.171E+00 0.354E+00 -.279E+03 -.721E-01 -.100E+01 0.278E+03 0.244E+00 0.637E+00 0.105E+01 -.970E-04 0.367E-03 -.706E-03 -.171E+00 0.354E+00 -.279E+03 -.721E-01 -.100E+01 0.278E+03 0.244E+00 0.637E+00 0.105E+01 -.970E-04 0.367E-03 -.706E-03 -.101E+02 -.657E+01 -.289E+03 0.873E+01 0.808E+01 0.283E+03 0.138E+01 -.152E+01 0.591E+01 0.134E-02 -.327E-03 0.265E-02 0.543E+01 0.309E+01 0.992E+03 -.662E+01 -.590E+01 -.998E+03 0.120E+01 0.280E+01 0.616E+01 -.483E-02 -.431E-02 0.466E-02 -.101E+02 -.657E+01 -.289E+03 0.873E+01 0.808E+01 0.283E+03 0.138E+01 -.152E+01 0.591E+01 0.134E-02 -.327E-03 0.265E-02 0.543E+01 0.309E+01 0.992E+03 -.662E+01 -.590E+01 -.998E+03 0.120E+01 0.280E+01 0.616E+01 -.483E-02 -.431E-02 0.466E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 0.542E-02 -.271E-03 0.451E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.186E+02 -.192E-01 -.404E-02 0.292E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 0.542E-02 -.271E-03 0.451E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.186E+02 -.192E-01 -.404E-02 0.292E-02 -.148E+02 -.887E+02 -.860E+03 0.165E+02 0.995E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.975E-02 -.112E-02 0.231E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.297E+01 0.422E+02 0.330E+02 -.123E-01 -.144E-01 -.195E-02 -.148E+02 -.887E+02 -.860E+03 0.165E+02 0.995E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.975E-02 -.112E-02 0.231E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.297E+01 0.422E+02 0.330E+02 -.123E-01 -.144E-01 -.195E-02 0.682E+01 -.203E+03 0.337E+02 -.910E+01 0.243E+03 -.644E+02 0.229E+01 -.409E+02 0.307E+02 0.700E-02 -.489E-02 0.344E-02 0.608E+02 0.981E+02 0.481E+03 -.657E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.293E+02 -.131E-01 -.102E-01 0.132E-01 0.682E+01 -.203E+03 0.337E+02 -.910E+01 0.243E+03 -.644E+02 0.229E+01 -.409E+02 0.307E+02 0.700E-02 -.489E-02 0.344E-02 0.608E+02 0.981E+02 0.481E+03 -.657E+02 -.111E+03 -.452E+03 0.485E+01 0.132E+02 -.293E+02 -.131E-01 -.102E-01 0.132E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 0.351E-02 -.304E-02 0.423E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.710E+01 -.522E-02 -.643E-03 0.447E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 0.351E-02 -.304E-02 0.423E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.710E+01 -.522E-02 -.643E-03 0.447E-02 -.510E+01 -.161E+02 0.196E+03 -.997E+01 0.101E+02 -.231E+03 0.151E+02 0.604E+01 0.348E+02 -.732E-02 -.104E-01 0.489E-02 0.161E+02 0.303E+02 0.595E+03 -.713E+01 -.417E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 -.873E-02 0.947E-03 0.336E-02 -.510E+01 -.161E+02 0.196E+03 -.997E+01 0.101E+02 -.231E+03 0.151E+02 0.604E+01 0.348E+02 -.732E-02 -.104E-01 0.489E-02 0.161E+02 0.303E+02 0.595E+03 -.713E+01 -.417E+02 -.569E+03 -.902E+01 0.114E+02 -.266E+02 -.873E-02 0.947E-03 0.336E-02 -.376E+02 0.404E+02 0.938E+02 0.733E+02 -.501E+02 -.743E+02 -.357E+02 0.967E+01 -.195E+02 -.330E-02 0.224E-01 0.158E-02 0.447E+02 -.547E+02 0.732E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.698E+01 -.119E+02 -.747E-02 0.129E-02 0.780E-02 -.376E+02 0.404E+02 0.938E+02 0.733E+02 -.501E+02 -.743E+02 -.357E+02 0.967E+01 -.195E+02 -.330E-02 0.224E-01 0.158E-02 0.447E+02 -.547E+02 0.732E+03 -.673E+02 0.617E+02 -.720E+03 0.227E+02 -.698E+01 -.119E+02 -.747E-02 0.129E-02 0.780E-02 0.555E+02 -.296E+02 0.171E+03 -.762E+02 0.386E+02 -.139E+03 0.207E+02 -.904E+01 -.311E+02 -.816E-02 0.797E-02 0.423E-02 -.579E+02 -.938E+01 0.520E+03 0.442E+02 -.353E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.726E-02 0.533E-03 -.716E-02 0.555E+02 -.296E+02 0.171E+03 -.762E+02 0.386E+02 -.139E+03 0.207E+02 -.904E+01 -.311E+02 -.816E-02 0.797E-02 0.423E-02 -.579E+02 -.938E+01 0.520E+03 0.442E+02 -.353E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.726E-02 0.533E-03 -.716E-02 0.321E+01 -.689E+01 -.757E+03 -.207E+02 0.857E+01 0.785E+03 0.174E+02 -.168E+01 -.283E+02 0.123E-03 -.885E-02 -.554E-02 0.317E+02 0.741E+01 -.108E+04 -.523E+02 0.911E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.143E-01 0.603E-02 -.148E-03 0.321E+01 -.689E+01 -.757E+03 -.207E+02 0.857E+01 0.785E+03 0.174E+02 -.168E+01 -.283E+02 0.123E-03 -.885E-02 -.554E-02 0.317E+02 0.741E+01 -.108E+04 -.523E+02 0.911E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.143E-01 0.603E-02 -.148E-03 0.220E+01 0.693E+00 -.787E+03 0.142E+02 0.203E+01 0.814E+03 -.164E+02 -.273E+01 -.268E+02 0.127E-01 -.127E-02 0.460E-02 -.333E+02 0.971E+01 -.108E+04 0.557E+02 0.739E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.444E-03 0.235E-02 -.624E-02 0.220E+01 0.693E+00 -.787E+03 0.142E+02 0.203E+01 0.814E+03 -.164E+02 -.273E+01 -.268E+02 0.127E-01 -.127E-02 0.460E-02 -.333E+02 0.971E+01 -.108E+04 0.557E+02 0.739E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.444E-03 0.235E-02 -.624E-02 -.309E+02 -.321E+02 -.110E+04 0.568E+02 0.364E+02 0.107E+04 -.258E+02 -.435E+01 0.330E+02 0.573E-02 -.595E-03 -.109E-02 0.585E+01 -.976E+01 -.395E+03 -.467E+01 0.253E+02 0.419E+03 -.119E+01 -.155E+02 -.247E+02 0.576E-02 -.295E-03 0.437E-02 -.309E+02 -.321E+02 -.110E+04 0.568E+02 0.364E+02 0.107E+04 -.258E+02 -.435E+01 0.330E+02 0.573E-02 -.595E-03 -.109E-02 0.585E+01 -.976E+01 -.395E+03 -.467E+01 0.253E+02 0.419E+03 -.119E+01 -.155E+02 -.247E+02 0.576E-02 -.295E-03 0.437E-02 0.984E+01 -.532E+02 -.246E+02 -.116E+02 0.596E+02 0.297E+02 0.174E+01 -.638E+01 -.509E+01 -.434E-03 -.393E-03 0.781E-03 0.152E+01 0.120E+02 0.174E+03 0.227E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.453E+01 -.103E-02 0.306E-04 0.630E-03 0.984E+01 -.532E+02 -.246E+02 -.116E+02 0.596E+02 0.297E+02 0.174E+01 -.638E+01 -.509E+01 -.434E-03 -.393E-03 0.781E-03 0.152E+01 0.120E+02 0.174E+03 0.227E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.453E+01 -.103E-02 0.306E-04 0.630E-03 -.497E+02 0.310E+02 -.392E+01 0.559E+02 -.354E+02 0.719E+01 -.618E+01 0.443E+01 -.324E+01 -.711E-03 -.424E-03 0.174E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.486E-03 -.283E-03 0.847E-03 -.497E+02 0.310E+02 -.392E+01 0.559E+02 -.354E+02 0.719E+01 -.618E+01 0.443E+01 -.324E+01 -.711E-03 -.424E-03 0.174E-03 0.408E+02 -.236E+02 0.135E+03 -.462E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.486E-03 -.283E-03 0.847E-03 0.563E+02 0.509E+02 0.568E+02 -.623E+02 -.559E+02 -.596E+02 0.604E+01 0.501E+01 0.284E+01 -.896E-03 0.913E-03 -.759E-05 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.499E-03 0.514E-03 0.914E-03 0.563E+02 0.509E+02 0.568E+02 -.623E+02 -.559E+02 -.596E+02 0.604E+01 0.501E+01 0.284E+01 -.896E-03 0.913E-03 -.759E-05 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.499E-03 0.514E-03 0.914E-03 0.253E+02 -.581E+02 0.223E+02 -.282E+02 0.655E+02 -.229E+02 0.291E+01 -.732E+01 0.608E+00 0.701E-04 0.445E-04 0.521E-03 -.902E+01 0.223E+02 0.190E+03 0.964E+01 -.278E+02 -.195E+03 -.607E+00 0.548E+01 0.478E+01 -.371E-03 0.962E-03 0.123E-02 0.253E+02 -.581E+02 0.223E+02 -.282E+02 0.655E+02 -.229E+02 0.291E+01 -.732E+01 0.608E+00 0.701E-04 0.445E-04 0.521E-03 -.902E+01 0.223E+02 0.190E+03 0.964E+01 -.278E+02 -.195E+03 -.607E+00 0.548E+01 0.478E+01 -.371E-03 0.962E-03 0.123E-02 -.680E+02 -.196E+02 0.740E+02 0.753E+02 0.210E+02 -.771E+02 -.723E+01 -.145E+01 0.309E+01 -.743E-03 0.446E-03 0.681E-03 0.104E+01 -.220E+01 0.162E+03 -.441E+01 0.274E+01 -.167E+03 0.338E+01 -.515E+00 0.471E+01 0.668E-03 -.271E-03 0.147E-02 -.680E+02 -.196E+02 0.740E+02 0.753E+02 0.210E+02 -.771E+02 -.723E+01 -.145E+01 0.309E+01 -.743E-03 0.446E-03 0.681E-03 0.104E+01 -.220E+01 0.162E+03 -.441E+01 0.274E+01 -.167E+03 0.338E+01 -.515E+00 0.471E+01 0.668E-03 -.271E-03 0.147E-02 0.295E+02 0.261E+02 0.823E+02 -.317E+02 -.299E+02 -.861E+02 0.214E+01 0.379E+01 0.382E+01 -.744E-03 0.921E-04 0.110E-02 -.600E+02 -.336E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 0.481E-03 0.706E-03 -.259E-03 0.295E+02 0.261E+02 0.823E+02 -.317E+02 -.299E+02 -.861E+02 0.214E+01 0.379E+01 0.382E+01 -.744E-03 0.921E-04 0.110E-02 -.600E+02 -.336E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 0.481E-03 0.706E-03 -.259E-03 0.329E+01 -.207E+02 -.403E+02 -.448E+01 0.250E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 -.133E-03 -.238E-03 -.274E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.318E+00 0.720E+01 0.243E+01 0.122E-02 -.107E-03 -.320E-03 0.329E+01 -.207E+02 -.403E+02 -.448E+01 0.250E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 -.133E-03 -.238E-03 -.274E-03 0.158E+02 0.628E+02 -.149E+03 -.161E+02 -.700E+02 0.147E+03 0.318E+00 0.720E+01 0.243E+01 0.122E-02 -.107E-03 -.320E-03 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.177E+02 0.102E+03 -.618E+01 0.398E+01 0.143E+01 -.381E-03 -.229E-03 -.906E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.216E-03 -.125E-03 0.241E-03 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.177E+02 0.102E+03 -.618E+01 0.398E+01 0.143E+01 -.381E-03 -.229E-03 -.906E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.216E-03 -.125E-03 0.241E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 0.273E-03 -.665E-03 0.129E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 -.124E-03 0.109E-03 -.759E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 0.273E-03 -.665E-03 0.129E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.241E+01 0.313E+01 -.124E-03 0.109E-03 -.759E-03 -.335E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.922E-03 0.396E-04 0.393E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.345E-01 0.744E+01 0.214E+01 -.455E-04 0.250E-03 -.389E-03 -.335E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.922E-03 0.396E-04 0.393E-03 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.345E-01 0.744E+01 0.214E+01 -.455E-04 0.250E-03 -.389E-03 0.594E+02 -.553E+02 -.209E+03 -.655E+02 0.608E+02 0.212E+03 0.604E+01 -.552E+01 -.209E+01 0.146E-03 -.248E-03 -.113E-03 0.385E+02 0.110E+02 -.367E+01 -.451E+02 -.126E+02 -.377E+00 0.663E+01 0.162E+01 0.403E+01 0.624E-04 -.219E-03 0.328E-03 0.594E+02 -.553E+02 -.209E+03 -.655E+02 0.608E+02 0.212E+03 0.604E+01 -.552E+01 -.209E+01 0.146E-03 -.248E-03 -.113E-03 0.385E+02 0.110E+02 -.367E+01 -.451E+02 -.126E+02 -.377E+00 0.663E+01 0.162E+01 0.403E+01 0.624E-04 -.219E-03 0.328E-03 -.992E+01 0.531E+02 -.246E+03 0.109E+02 -.588E+02 0.252E+03 -.100E+01 0.574E+01 -.612E+01 0.880E-03 0.472E-05 -.809E-03 -.333E+02 0.223E+02 -.624E+01 0.396E+02 -.250E+02 0.235E+01 -.633E+01 0.271E+01 0.386E+01 0.364E-04 0.181E-03 0.555E-03 -.992E+01 0.531E+02 -.246E+03 0.109E+02 -.588E+02 0.252E+03 -.100E+01 0.574E+01 -.612E+01 0.880E-03 0.472E-05 -.809E-03 -.333E+02 0.223E+02 -.624E+01 0.396E+02 -.250E+02 0.235E+01 -.633E+01 0.271E+01 0.386E+01 0.364E-04 0.181E-03 0.555E-03 ----------------------------------------------------------------------------------------------- -.143E+01 0.371E+02 0.152E+03 -.107E-11 -.927E-12 -.641E-11 0.149E+01 -.371E+02 -.152E+03 -.626E-01 -.440E-01 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21885 -0.12273 15.13625 -0.011827 -0.012906 0.015134 3.38639 4.82757 15.13625 -0.011827 -0.012906 0.015134 6.94724 9.13984 21.22688 -0.002136 -0.020955 -0.009023 3.34201 4.18954 21.22688 -0.002136 -0.020955 -0.009023 3.24981 8.19484 19.00958 -0.016841 -0.009575 -0.009737 3.82038 1.51195 12.62387 0.002605 -0.014412 0.045347 6.85505 3.24454 19.00958 -0.016841 -0.009575 -0.009737 0.21515 6.46224 12.62387 0.002605 -0.014412 0.045347 0.88913 2.45536 18.78747 -0.017245 0.027219 0.008193 6.32652 7.39795 12.30609 -0.003131 -0.006268 -0.017046 4.49436 7.40566 18.78747 -0.017245 0.027219 0.008193 2.72129 2.44765 12.30609 -0.003131 -0.006268 -0.017046 3.32989 8.74472 20.48038 0.021137 -0.006433 -0.009308 3.90418 0.35344 11.76923 0.002166 0.016200 0.016009 6.93513 3.79443 20.48038 0.021137 -0.006433 -0.009308 0.29894 5.30373 11.76923 0.002166 0.016200 0.016009 3.11522 9.34030 18.13882 0.017388 -0.000559 0.001872 3.57712 0.99340 14.09727 0.002689 -0.000044 -0.044619 6.72046 4.39001 18.13882 0.017388 -0.000559 0.001872 -0.02811 5.94369 14.09727 0.002689 -0.000044 -0.044619 2.08751 7.27692 18.95550 -0.022086 -0.012718 -0.005659 5.12103 2.27982 12.70000 0.015690 -0.007019 -0.009362 5.69274 2.32663 18.95550 -0.022086 -0.012718 -0.005659 1.51579 7.23011 12.70000 0.015690 -0.007019 -0.009362 1.12859 0.60751 16.57333 0.005134 -0.005479 -0.004752 5.43070 8.79242 14.20799 0.001074 0.008980 -0.006725 4.73382 5.55781 16.57333 0.005134 -0.005479 -0.004752 1.82547 3.84212 14.20799 0.001074 0.008980 -0.006725 1.85125 5.16811 16.63383 0.002127 -0.010539 -0.003970 4.89996 4.59617 13.88920 0.015589 0.024757 -0.000333 5.45648 0.21781 16.63383 0.002127 -0.010539 -0.003970 1.29473 9.54647 13.88920 0.015589 0.024757 -0.000333 0.52942 7.70873 15.88263 0.001656 -0.006322 -0.017736 6.71335 1.88853 14.63797 0.012612 -0.014867 0.000258 4.13466 2.75843 15.88263 0.001656 -0.006322 -0.017736 3.10812 6.83882 14.63797 0.012612 -0.014867 0.000258 1.27424 0.58951 20.65581 -0.022081 -0.028018 -0.016173 1.25310 7.88586 21.99708 -0.004285 0.002726 -0.002272 4.87948 5.53980 20.65581 -0.022081 -0.028018 -0.016173 4.85833 2.93556 21.99708 -0.004285 0.002726 -0.002272 1.76724 5.50679 20.77517 0.010447 -0.014673 -0.001802 1.84293 2.91273 21.97977 -0.009391 0.013012 0.006018 5.37248 0.55649 20.77517 0.010447 -0.014673 -0.001802 5.44817 7.86302 21.97977 -0.009391 0.013012 0.006018 3.43816 5.11347 23.15674 -0.005488 0.010546 -0.004322 3.30833 3.37945 19.39783 -0.001715 0.002931 -0.009648 7.04340 0.16318 23.15674 -0.005488 0.010546 -0.004322 6.91357 8.32975 19.39783 -0.001715 0.002931 -0.009648 0.93800 1.34183 17.18331 -0.000392 0.006019 0.004743 5.75855 8.26048 13.37066 0.012840 -0.008739 0.010431 4.54324 6.29213 17.18331 -0.000392 0.006019 0.004743 2.15332 3.31018 13.37066 0.012840 -0.008739 0.010431 1.85621 0.09573 16.97685 -0.008214 0.006349 0.000147 4.74431 9.44654 13.91323 -0.000392 -0.001553 0.007517 5.46145 5.04603 16.97685 -0.008214 0.006349 0.000147 1.13907 4.49625 13.91323 -0.000392 -0.001553 0.007517 1.13348 4.59771 16.29941 0.009695 0.000558 0.002653 5.75043 5.12562 13.91987 0.001662 -0.000810 0.004354 4.73872 9.54801 16.29941 0.009695 0.000558 0.002653 2.14519 0.17532 13.91987 0.001662 -0.000810 0.004354 1.47169 6.07721 16.54687 0.004714 -0.005023 0.001085 4.99713 3.83769 13.24215 -0.002504 -0.016137 -0.006935 5.07692 1.12692 16.54687 0.004714 -0.005023 0.001085 1.39190 8.78798 13.24215 -0.002504 -0.016137 -0.006935 1.42067 7.88276 15.49815 0.003616 0.000094 0.005766 6.10990 1.99236 13.79703 -0.000693 0.014718 0.002412 5.02591 2.93247 15.49815 0.003616 0.000094 0.005766 2.50467 6.94266 13.79703 -0.000693 0.014718 0.002412 0.17439 7.02662 15.17546 0.003890 0.013514 0.014185 0.33408 2.36990 14.42760 -0.002177 0.003813 0.002410 3.77962 2.07633 15.17546 0.003890 0.013514 0.014185 3.93931 7.32019 14.42760 -0.002177 0.003813 0.002410 1.11325 1.17942 19.85635 0.007014 0.007140 0.002544 1.21975 6.94808 21.66693 -0.007117 0.002900 -0.006457 4.71849 6.12972 19.85635 0.007014 0.007140 0.002544 4.82498 1.99779 21.66693 -0.007117 0.002900 -0.006457 2.09372 0.05923 20.45319 -0.005330 0.009442 0.012869 2.09277 8.20257 21.55883 0.004440 -0.003265 0.008429 5.69895 5.00952 20.45319 -0.005330 0.009442 0.012869 5.69801 3.25227 21.55883 0.004440 -0.003265 0.008429 0.95887 4.96163 20.55248 -0.008149 0.001197 0.001440 0.99506 3.21771 21.56117 -0.005628 0.002360 0.001154 4.56410 0.01133 20.55248 -0.008149 0.001197 0.001440 4.60030 8.16801 21.56117 -0.005628 0.002360 0.001154 1.93650 6.10165 19.96209 -0.003221 0.012787 -0.002914 1.84305 1.96378 21.69168 0.012901 -0.005688 -0.000122 5.54174 1.15136 19.96209 -0.003221 0.012787 -0.002914 5.44829 6.91408 21.69168 0.012901 -0.005688 -0.000122 2.73501 5.73195 23.41935 0.001292 0.004229 0.000561 2.48763 3.16857 18.89265 0.002126 0.009562 0.013290 6.34025 0.78165 23.41935 0.001292 0.004229 0.000561 6.09286 8.11887 18.89265 0.002126 0.009562 0.013290 -0.07576 -0.48631 23.87498 -0.017975 0.006893 -0.001808 0.49038 7.98523 18.91151 0.003512 0.004059 0.001899 3.52947 4.46399 23.87498 -0.017975 0.006893 -0.001808 4.09562 3.03493 18.91151 0.003512 0.004059 0.001899 ----------------------------------------------------------------------------------- total drift: -0.002698 -0.002767 -0.003032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7814459198 eV energy without entropy= -504.7814459196 energy(sigma->0) = -504.78144592 d Force = 0.2234244E-03[ 0.196E-03, 0.251E-03] d Energy = 0.2482193E-03-0.248E-04 d Force =-0.3383957E+01[-0.338E+01,-0.338E+01] d Ewald =-0.3383957E+01-0.602E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1787742E-03 (-0.2573785E-01) number of electron 320.0000003 magnetization augmentation part 24.2929784 magnetization free energy = -0.499467881094E+03 energy without entropy= -0.499467881094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4895313E-03 (-0.5610749E-03) number of electron 320.0000003 magnetization augmentation part 24.2920899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.499468370625E+03 energy without entropy= -0.499468370625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3084583E-04 (-0.1385602E-04) number of electron 320.0000003 magnetization augmentation part 24.2926625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 1.0153 1.8185 free energy = -0.499468339780E+03 energy without entropy= -0.499468339779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3544574E-05 (-0.1077900E-04) number of electron 320.0000003 magnetization augmentation part 24.2927874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.1833 0.9322 0.9322 free energy = -0.499468336235E+03 energy without entropy= -0.499468336235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6684641E-06 (-0.2107686E-05) number of electron 320.0000003 magnetization augmentation part 24.2927874 magnetization free energy = -0.499468335567E+03 energy without entropy= -0.499468335566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6456 2 -41.6456 3 -44.6093 4 -44.6093 5-100.0716 6 -96.0291 7-100.0716 8 -96.0291 9 -79.8440 10 -75.6912 11 -79.8440 12 -75.6912 13 -80.1770 14 -75.3069 15 -80.1770 16 -75.3069 17 -79.4000 18 -76.1748 19 -79.4000 20 -76.1748 21 -79.7484 22 -75.9294 23 -79.7484 24 -75.9294 25 -78.5520 26 -77.0900 27 -78.5520 28 -77.0900 29 -78.4050 30 -76.6619 31 -78.4050 32 -76.6619 33 -77.5400 34 -77.2965 35 -77.5400 36 -77.2965 37 -80.7468 38 -80.7261 39 -80.7468 40 -80.7261 41 -80.7028 42 -80.5390 43 -80.7028 44 -80.5390 45 -81.6545 46 -79.8888 47 -81.6545 48 -79.8888 49 -42.4899 50 -39.3830 51 -42.4899 52 -39.3830 53 -42.3233 54 -40.5154 55 -42.3233 56 -40.5154 57 -42.2871 58 -39.8437 59 -42.2871 60 -39.8437 61 -41.8460 62 -39.7763 63 -41.8460 64 -39.7763 65 -41.3650 66 -39.7172 67 -41.3650 68 -39.7172 69 -40.0064 70 -41.0217 71 -40.0064 72 -41.0217 73 -43.7490 74 -44.1699 75 -43.7490 76 -44.1699 77 -44.0973 78 -44.1153 79 -44.0973 80 -44.1153 81 -44.0242 82 -44.0788 83 -44.0242 84 -44.0788 85 -43.4495 86 -44.0090 87 -43.4495 88 -44.0090 89 -45.5124 90 -43.2704 91 -45.5124 92 -43.2704 93 -45.4752 94 -43.2381 95 -45.4752 96 -43.2381 E-fermi : -1.7117 XC(G=0): -4.2413 alpha+bet : -3.1374 Fermi energy: -1.7116526241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5185 2.00000 2 -28.5004 2.00000 3 -26.3562 2.00000 4 -26.3471 2.00000 5 -25.7127 2.00000 6 -25.6175 2.00000 7 -25.5166 2.00000 8 -25.4334 2.00000 9 -25.4033 2.00000 10 -25.1754 2.00000 11 -25.0492 2.00000 12 -25.0032 2.00000 13 -24.6116 2.00000 14 -24.6027 2.00000 15 -24.4396 2.00000 16 -24.4174 2.00000 17 -24.3771 2.00000 18 -24.3576 2.00000 19 -24.3142 2.00000 20 -24.3020 2.00000 21 -24.1414 2.00000 22 -24.0373 2.00000 23 -23.3121 2.00000 24 -23.2882 2.00000 25 -23.1341 2.00000 26 -23.1326 2.00000 27 -22.1615 2.00000 28 -22.1605 2.00000 29 -21.8345 2.00000 30 -21.8268 2.00000 31 -21.6257 2.00000 32 -21.5423 2.00000 33 -21.3185 2.00000 34 -21.2090 2.00000 35 -20.3794 2.00000 36 -20.3226 2.00000 37 -20.2838 2.00000 38 -20.2542 2.00000 39 -20.1063 2.00000 40 -20.0268 2.00000 41 -14.8348 2.00000 42 -14.4381 2.00000 43 -14.2234 2.00000 44 -14.2010 2.00000 45 -13.8518 2.00000 46 -13.7264 2.00000 47 -13.4572 2.00000 48 -13.1206 2.00000 49 -12.9482 2.00000 50 -12.8287 2.00000 51 -12.8175 2.00000 52 -12.7961 2.00000 53 -12.5850 2.00000 54 -12.5533 2.00000 55 -12.0615 2.00000 56 -11.8528 2.00000 57 -11.7632 2.00000 58 -11.6288 2.00000 59 -11.5732 2.00000 60 -11.3298 2.00000 61 -11.2999 2.00000 62 -11.2161 2.00000 63 -11.0224 2.00000 64 -10.8367 2.00000 65 -10.8130 2.00000 66 -10.7205 2.00000 67 -10.6890 2.00000 68 -10.6851 2.00000 69 -10.5831 2.00000 70 -10.4614 2.00000 71 -10.3938 2.00000 72 -10.2183 2.00000 73 -10.1556 2.00000 74 -10.0526 2.00000 75 -10.0275 2.00000 76 -10.0166 2.00000 77 -9.9741 2.00000 78 -9.7790 2.00000 79 -9.7533 2.00000 80 -9.7392 2.00000 81 -9.7386 2.00000 82 -9.6159 2.00000 83 -9.5946 2.00000 84 -9.4874 2.00000 85 -9.1767 2.00000 86 -8.8752 2.00000 87 -8.7203 2.00000 88 -8.6855 2.00000 89 -8.5009 2.00000 90 -8.4846 2.00000 91 -8.4784 2.00000 92 -8.3554 2.00000 93 -8.3429 2.00000 94 -8.3113 2.00000 95 -8.2043 2.00000 96 -8.1547 2.00000 97 -8.0863 2.00000 98 -8.0805 2.00000 99 -7.9625 2.00000 100 -7.9610 2.00000 101 -7.8970 2.00000 102 -7.8901 2.00000 103 -7.8825 2.00000 104 -7.8374 2.00000 105 -7.8088 2.00000 106 -7.8053 2.00000 107 -7.7427 2.00000 108 -7.7348 2.00000 109 -7.7145 2.00000 110 -7.5067 2.00000 111 -7.5023 2.00000 112 -7.4682 2.00000 113 -7.4339 2.00000 114 -7.3138 2.00000 115 -7.1337 2.00000 116 -6.9352 2.00000 117 -6.8040 2.00000 118 -6.7802 2.00000 119 -6.7628 2.00000 120 -6.7202 2.00000 121 -6.7025 2.00000 122 -6.6697 2.00000 123 -6.4946 2.00000 124 -6.4849 2.00000 125 -6.3329 2.00000 126 -6.3223 2.00000 127 -6.2275 2.00000 128 -6.2194 2.00000 129 -6.1701 2.00000 130 -6.0514 2.00000 131 -6.0290 2.00000 132 -5.9686 2.00000 133 -5.3828 2.00000 134 -5.3118 2.00000 135 -5.3101 2.00000 136 -5.1971 2.00000 137 -5.0267 2.00000 138 -4.9627 2.00000 139 -4.8469 2.00000 140 -4.7693 2.00000 141 -4.5094 2.00000 142 -4.4851 2.00000 143 -4.4274 2.00000 144 -4.2854 2.00000 145 -4.2675 2.00000 146 -4.1536 2.00000 147 -3.9317 2.00000 148 -3.9084 2.00000 149 -3.8081 2.00000 150 -3.8002 2.00000 151 -3.6992 2.00000 152 -3.6803 2.00000 153 -3.5735 2.00000 154 -3.4362 2.00000 155 -2.4619 2.00000 156 -2.3994 2.00000 157 -2.2554 2.00000 158 -2.1515 2.00000 159 -1.9473 2.00000 160 -1.9215 2.00000 161 -1.5046 0.00000 162 -0.2952 0.00000 163 0.0042 0.00000 164 0.3666 0.00000 165 1.0474 0.00000 166 1.2612 0.00000 167 1.5202 0.00000 168 1.8585 0.00000 169 1.9719 0.00000 170 1.9795 0.00000 171 1.9974 0.00000 172 2.2450 0.00000 173 2.4678 0.00000 174 2.5191 0.00000 175 2.6964 0.00000 176 2.7645 0.00000 177 2.8650 0.00000 178 2.9644 0.00000 179 2.9959 0.00000 180 3.0212 0.00000 181 3.0266 0.00000 182 3.1731 0.00000 183 3.2061 0.00000 184 3.2867 0.00000 185 3.3798 0.00000 186 3.4881 0.00000 187 3.5558 0.00000 188 3.7417 0.00000 189 3.7752 0.00000 190 3.7965 0.00000 191 3.8142 0.00000 192 3.9483 0.00000 193 4.1312 0.00000 194 4.1406 0.00000 195 4.1531 0.00000 196 4.2206 0.00000 197 4.2946 0.00000 198 4.4617 0.00000 199 4.5146 0.00000 200 4.6325 0.00000 201 4.7129 0.00000 202 4.9620 0.00000 203 4.9891 0.00000 204 5.0464 0.00000 205 5.1708 0.00000 206 5.2387 0.00000 207 5.2808 0.00000 208 5.2939 0.00000 209 5.3193 0.00000 210 5.3534 0.00000 211 5.4709 0.00000 212 5.5080 0.00000 213 5.5602 0.00000 214 5.5882 0.00000 215 5.6426 0.00000 216 5.6460 0.00000 217 5.7369 0.00000 218 5.7817 0.00000 219 5.8241 0.00000 220 5.8779 0.00000 221 5.8932 0.00000 222 5.9629 0.00000 223 5.9726 0.00000 224 6.0679 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5118 2.00000 2 -28.5028 2.00000 3 -26.3535 2.00000 4 -26.3490 2.00000 5 -25.6943 2.00000 6 -25.6488 2.00000 7 -25.4920 2.00000 8 -25.4523 2.00000 9 -25.3576 2.00000 10 -25.2442 2.00000 11 -25.0425 2.00000 12 -25.0204 2.00000 13 -24.6659 2.00000 14 -24.6531 2.00000 15 -24.4333 2.00000 16 -24.4227 2.00000 17 -24.4221 2.00000 18 -24.4083 2.00000 19 -24.2054 2.00000 20 -24.1733 2.00000 21 -24.1175 2.00000 22 -24.0396 2.00000 23 -23.3072 2.00000 24 -23.2952 2.00000 25 -23.1338 2.00000 26 -23.1331 2.00000 27 -22.1581 2.00000 28 -22.1573 2.00000 29 -21.8625 2.00000 30 -21.8617 2.00000 31 -21.5814 2.00000 32 -21.5391 2.00000 33 -21.2827 2.00000 34 -21.2311 2.00000 35 -20.3599 2.00000 36 -20.3272 2.00000 37 -20.2912 2.00000 38 -20.2803 2.00000 39 -20.0797 2.00000 40 -20.0404 2.00000 41 -14.8078 2.00000 42 -14.6309 2.00000 43 -14.2182 2.00000 44 -14.2065 2.00000 45 -13.8572 2.00000 46 -13.7787 2.00000 47 -13.3130 2.00000 48 -13.2523 2.00000 49 -13.0707 2.00000 50 -13.0124 2.00000 51 -12.7664 2.00000 52 -12.7359 2.00000 53 -12.5585 2.00000 54 -12.4946 2.00000 55 -11.9750 2.00000 56 -11.9240 2.00000 57 -11.5922 2.00000 58 -11.5175 2.00000 59 -11.4790 2.00000 60 -11.2788 2.00000 61 -11.2498 2.00000 62 -11.2203 2.00000 63 -10.9722 2.00000 64 -10.8562 2.00000 65 -10.8156 2.00000 66 -10.7685 2.00000 67 -10.7210 2.00000 68 -10.6376 2.00000 69 -10.5683 2.00000 70 -10.4744 2.00000 71 -10.2791 2.00000 72 -10.2049 2.00000 73 -10.1044 2.00000 74 -10.0626 2.00000 75 -10.0281 2.00000 76 -9.9925 2.00000 77 -9.9634 2.00000 78 -9.9593 2.00000 79 -9.7730 2.00000 80 -9.7575 2.00000 81 -9.6856 2.00000 82 -9.5766 2.00000 83 -9.5622 2.00000 84 -9.4632 2.00000 85 -9.1242 2.00000 86 -8.8814 2.00000 87 -8.8050 2.00000 88 -8.7045 2.00000 89 -8.5674 2.00000 90 -8.5435 2.00000 91 -8.3906 2.00000 92 -8.3619 2.00000 93 -8.3100 2.00000 94 -8.2765 2.00000 95 -8.1991 2.00000 96 -8.1222 2.00000 97 -8.0924 2.00000 98 -8.0833 2.00000 99 -8.0473 2.00000 100 -8.0254 2.00000 101 -8.0006 2.00000 102 -7.9646 2.00000 103 -7.9249 2.00000 104 -7.8192 2.00000 105 -7.8042 2.00000 106 -7.7498 2.00000 107 -7.7378 2.00000 108 -7.6948 2.00000 109 -7.6456 2.00000 110 -7.5321 2.00000 111 -7.4834 2.00000 112 -7.4787 2.00000 113 -7.4433 2.00000 114 -7.4304 2.00000 115 -7.0711 2.00000 116 -7.0286 2.00000 117 -6.8290 2.00000 118 -6.8173 2.00000 119 -6.7269 2.00000 120 -6.7071 2.00000 121 -6.6798 2.00000 122 -6.6336 2.00000 123 -6.4183 2.00000 124 -6.4103 2.00000 125 -6.3417 2.00000 126 -6.3282 2.00000 127 -6.2850 2.00000 128 -6.1939 2.00000 129 -6.1699 2.00000 130 -6.1626 2.00000 131 -6.0834 2.00000 132 -6.0614 2.00000 133 -5.3862 2.00000 134 -5.3540 2.00000 135 -5.2965 2.00000 136 -5.2098 2.00000 137 -5.0019 2.00000 138 -4.9653 2.00000 139 -4.8304 2.00000 140 -4.7989 2.00000 141 -4.5030 2.00000 142 -4.5023 2.00000 143 -4.3681 2.00000 144 -4.3121 2.00000 145 -4.2731 2.00000 146 -4.2293 2.00000 147 -3.9457 2.00000 148 -3.9384 2.00000 149 -3.7853 2.00000 150 -3.7724 2.00000 151 -3.7008 2.00000 152 -3.7007 2.00000 153 -3.5285 2.00000 154 -3.4603 2.00000 155 -2.4325 2.00000 156 -2.4029 2.00000 157 -2.2258 2.00000 158 -2.1744 2.00000 159 -1.9480 2.00000 160 -1.9359 2.00000 161 -1.1580 0.00000 162 -0.4489 0.00000 163 0.3510 0.00000 164 0.4478 0.00000 165 0.7638 0.00000 166 1.1700 0.00000 167 1.5189 0.00000 168 1.6353 0.00000 169 1.8130 0.00000 170 1.8701 0.00000 171 2.1926 0.00000 172 2.3611 0.00000 173 2.4707 0.00000 174 2.4938 0.00000 175 2.6022 0.00000 176 2.7342 0.00000 177 2.7874 0.00000 178 2.9250 0.00000 179 3.0836 0.00000 180 3.0953 0.00000 181 3.1415 0.00000 182 3.1644 0.00000 183 3.3122 0.00000 184 3.3809 0.00000 185 3.3939 0.00000 186 3.4835 0.00000 187 3.5411 0.00000 188 3.7085 0.00000 189 3.7907 0.00000 190 3.8344 0.00000 191 3.9055 0.00000 192 4.0545 0.00000 193 4.1977 0.00000 194 4.2394 0.00000 195 4.2891 0.00000 196 4.3723 0.00000 197 4.4644 0.00000 198 4.5190 0.00000 199 4.6252 0.00000 200 4.6487 0.00000 201 4.8105 0.00000 202 4.8242 0.00000 203 4.8895 0.00000 204 4.9914 0.00000 205 5.0243 0.00000 206 5.1224 0.00000 207 5.1302 0.00000 208 5.2248 0.00000 209 5.2894 0.00000 210 5.4071 0.00000 211 5.4262 0.00000 212 5.5012 0.00000 213 5.5382 0.00000 214 5.5534 0.00000 215 5.6375 0.00000 216 5.6523 0.00000 217 5.7493 0.00000 218 5.7903 0.00000 219 5.8081 0.00000 220 5.8446 0.00000 221 5.9054 0.00000 222 5.9395 0.00000 223 6.0194 0.00000 224 6.0233 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5095 2.00000 2 -28.5095 2.00000 3 -26.3516 2.00000 4 -26.3516 2.00000 5 -25.6596 2.00000 6 -25.6596 2.00000 7 -25.5314 2.00000 8 -25.5314 2.00000 9 -25.2078 2.00000 10 -25.2078 2.00000 11 -25.0626 2.00000 12 -25.0626 2.00000 13 -24.6053 2.00000 14 -24.6053 2.00000 15 -24.4286 2.00000 16 -24.4286 2.00000 17 -24.3670 2.00000 18 -24.3670 2.00000 19 -24.3088 2.00000 20 -24.3088 2.00000 21 -24.0848 2.00000 22 -24.0848 2.00000 23 -23.3006 2.00000 24 -23.3006 2.00000 25 -23.1335 2.00000 26 -23.1335 2.00000 27 -22.1611 2.00000 28 -22.1611 2.00000 29 -21.8320 2.00000 30 -21.8320 2.00000 31 -21.5817 2.00000 32 -21.5817 2.00000 33 -21.2680 2.00000 34 -21.2680 2.00000 35 -20.3469 2.00000 36 -20.3469 2.00000 37 -20.2686 2.00000 38 -20.2686 2.00000 39 -20.0673 2.00000 40 -20.0673 2.00000 41 -14.6888 2.00000 42 -14.6888 2.00000 43 -14.2127 2.00000 44 -14.2127 2.00000 45 -13.6165 2.00000 46 -13.6165 2.00000 47 -13.4234 2.00000 48 -13.4234 2.00000 49 -12.8955 2.00000 50 -12.8955 2.00000 51 -12.8030 2.00000 52 -12.8030 2.00000 53 -12.6099 2.00000 54 -12.6099 2.00000 55 -11.9062 2.00000 56 -11.9062 2.00000 57 -11.6382 2.00000 58 -11.6382 2.00000 59 -11.4782 2.00000 60 -11.4782 2.00000 61 -11.2819 2.00000 62 -11.2819 2.00000 63 -10.9083 2.00000 64 -10.9083 2.00000 65 -10.7667 2.00000 66 -10.7667 2.00000 67 -10.7436 2.00000 68 -10.7436 2.00000 69 -10.5657 2.00000 70 -10.5657 2.00000 71 -10.2776 2.00000 72 -10.2776 2.00000 73 -10.0774 2.00000 74 -10.0774 2.00000 75 -10.0218 2.00000 76 -10.0218 2.00000 77 -9.8270 2.00000 78 -9.8270 2.00000 79 -9.7261 2.00000 80 -9.7261 2.00000 81 -9.7023 2.00000 82 -9.7023 2.00000 83 -9.5787 2.00000 84 -9.5787 2.00000 85 -8.9948 2.00000 86 -8.9948 2.00000 87 -8.6973 2.00000 88 -8.6973 2.00000 89 -8.5090 2.00000 90 -8.5090 2.00000 91 -8.4413 2.00000 92 -8.4413 2.00000 93 -8.3217 2.00000 94 -8.3217 2.00000 95 -8.1460 2.00000 96 -8.1460 2.00000 97 -8.0845 2.00000 98 -8.0845 2.00000 99 -8.0079 2.00000 100 -8.0079 2.00000 101 -7.9392 2.00000 102 -7.9392 2.00000 103 -7.8380 2.00000 104 -7.8380 2.00000 105 -7.7498 2.00000 106 -7.7498 2.00000 107 -7.7240 2.00000 108 -7.7240 2.00000 109 -7.5657 2.00000 110 -7.5657 2.00000 111 -7.4647 2.00000 112 -7.4647 2.00000 113 -7.4394 2.00000 114 -7.4394 2.00000 115 -7.0831 2.00000 116 -7.0831 2.00000 117 -6.8738 2.00000 118 -6.8738 2.00000 119 -6.7017 2.00000 120 -6.7017 2.00000 121 -6.6789 2.00000 122 -6.6789 2.00000 123 -6.4415 2.00000 124 -6.4415 2.00000 125 -6.3023 2.00000 126 -6.3023 2.00000 127 -6.1986 2.00000 128 -6.1986 2.00000 129 -6.1550 2.00000 130 -6.1550 2.00000 131 -6.0051 2.00000 132 -6.0051 2.00000 133 -5.3253 2.00000 134 -5.3253 2.00000 135 -5.2443 2.00000 136 -5.2443 2.00000 137 -5.0100 2.00000 138 -5.0100 2.00000 139 -4.8009 2.00000 140 -4.8009 2.00000 141 -4.4861 2.00000 142 -4.4861 2.00000 143 -4.3313 2.00000 144 -4.3313 2.00000 145 -4.2598 2.00000 146 -4.2598 2.00000 147 -3.9359 2.00000 148 -3.9359 2.00000 149 -3.7731 2.00000 150 -3.7731 2.00000 151 -3.7191 2.00000 152 -3.7191 2.00000 153 -3.4976 2.00000 154 -3.4976 2.00000 155 -2.4222 2.00000 156 -2.4222 2.00000 157 -2.2031 2.00000 158 -2.2031 2.00000 159 -1.9401 2.00000 160 -1.9401 2.00000 161 -1.0834 0.00000 162 -1.0834 0.00000 163 0.4175 0.00000 164 0.4175 0.00000 165 1.2352 0.00000 166 1.2352 0.00000 167 1.5863 0.00000 168 1.5863 0.00000 169 1.9068 0.00000 170 1.9068 0.00000 171 2.1735 0.00000 172 2.1735 0.00000 173 2.4847 0.00000 174 2.4847 0.00000 175 2.6623 0.00000 176 2.6623 0.00000 177 2.9054 0.00000 178 2.9054 0.00000 179 3.0246 0.00000 180 3.0246 0.00000 181 3.1201 0.00000 182 3.1201 0.00000 183 3.2409 0.00000 184 3.2409 0.00000 185 3.4292 0.00000 186 3.4292 0.00000 187 3.5970 0.00000 188 3.5970 0.00000 189 3.7396 0.00000 190 3.7396 0.00000 191 3.9421 0.00000 192 3.9421 0.00000 193 4.2855 0.00000 194 4.2855 0.00000 195 4.4008 0.00000 196 4.4008 0.00000 197 4.4977 0.00000 198 4.4977 0.00000 199 4.6136 0.00000 200 4.6136 0.00000 201 4.7784 0.00000 202 4.7784 0.00000 203 4.9532 0.00000 204 4.9532 0.00000 205 5.0017 0.00000 206 5.0017 0.00000 207 5.2021 0.00000 208 5.2021 0.00000 209 5.2284 0.00000 210 5.2284 0.00000 211 5.4520 0.00000 212 5.4520 0.00000 213 5.5402 0.00000 214 5.5402 0.00000 215 5.6293 0.00000 216 5.6293 0.00000 217 5.7018 0.00000 218 5.7018 0.00000 219 5.8386 0.00000 220 5.8386 0.00000 221 5.9175 0.00000 222 5.9175 0.00000 223 5.9768 0.00000 224 5.9768 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5075 2.00000 2 -28.5071 2.00000 3 -26.3523 2.00000 4 -26.3500 2.00000 5 -25.6547 2.00000 6 -25.6397 2.00000 7 -25.5553 2.00000 8 -25.5464 2.00000 9 -25.2073 2.00000 10 -25.1830 2.00000 11 -25.0867 2.00000 12 -25.0738 2.00000 13 -24.6697 2.00000 14 -24.6681 2.00000 15 -24.4283 2.00000 16 -24.4273 2.00000 17 -24.4191 2.00000 18 -24.4065 2.00000 19 -24.1923 2.00000 20 -24.1911 2.00000 21 -24.0750 2.00000 22 -24.0693 2.00000 23 -23.3081 2.00000 24 -23.2938 2.00000 25 -23.1350 2.00000 26 -23.1328 2.00000 27 -22.1596 2.00000 28 -22.1559 2.00000 29 -21.8706 2.00000 30 -21.8588 2.00000 31 -21.5693 2.00000 32 -21.5376 2.00000 33 -21.2880 2.00000 34 -21.2341 2.00000 35 -20.3606 2.00000 36 -20.3298 2.00000 37 -20.2866 2.00000 38 -20.2815 2.00000 39 -20.0863 2.00000 40 -20.0337 2.00000 41 -14.7605 2.00000 42 -14.7142 2.00000 43 -14.2212 2.00000 44 -14.2041 2.00000 45 -13.7295 2.00000 46 -13.7146 2.00000 47 -13.3998 2.00000 48 -13.3493 2.00000 49 -13.0695 2.00000 50 -13.0316 2.00000 51 -12.7961 2.00000 52 -12.7261 2.00000 53 -12.5393 2.00000 54 -12.5304 2.00000 55 -11.8570 2.00000 56 -11.7687 2.00000 57 -11.6790 2.00000 58 -11.6475 2.00000 59 -11.4376 2.00000 60 -11.3165 2.00000 61 -11.2938 2.00000 62 -11.1334 2.00000 63 -10.9681 2.00000 64 -10.8795 2.00000 65 -10.8067 2.00000 66 -10.7928 2.00000 67 -10.7383 2.00000 68 -10.6552 2.00000 69 -10.5954 2.00000 70 -10.4371 2.00000 71 -10.2294 2.00000 72 -10.2080 2.00000 73 -10.0716 2.00000 74 -10.0698 2.00000 75 -10.0246 2.00000 76 -9.9873 2.00000 77 -9.9753 2.00000 78 -9.9302 2.00000 79 -9.7355 2.00000 80 -9.6814 2.00000 81 -9.6784 2.00000 82 -9.6760 2.00000 83 -9.5562 2.00000 84 -9.5385 2.00000 85 -9.0733 2.00000 86 -9.0216 2.00000 87 -8.7478 2.00000 88 -8.7336 2.00000 89 -8.6121 2.00000 90 -8.5540 2.00000 91 -8.3913 2.00000 92 -8.3713 2.00000 93 -8.2835 2.00000 94 -8.2751 2.00000 95 -8.1612 2.00000 96 -8.1603 2.00000 97 -8.0990 2.00000 98 -8.0907 2.00000 99 -8.0426 2.00000 100 -8.0377 2.00000 101 -7.9750 2.00000 102 -7.9624 2.00000 103 -7.8743 2.00000 104 -7.8433 2.00000 105 -7.7646 2.00000 106 -7.7429 2.00000 107 -7.6576 2.00000 108 -7.6524 2.00000 109 -7.5838 2.00000 110 -7.5505 2.00000 111 -7.5452 2.00000 112 -7.4577 2.00000 113 -7.4373 2.00000 114 -7.3945 2.00000 115 -7.1725 2.00000 116 -7.0296 2.00000 117 -6.9761 2.00000 118 -6.7569 2.00000 119 -6.7283 2.00000 120 -6.7168 2.00000 121 -6.6675 2.00000 122 -6.6513 2.00000 123 -6.4634 2.00000 124 -6.3757 2.00000 125 -6.3478 2.00000 126 -6.2828 2.00000 127 -6.2619 2.00000 128 -6.2176 2.00000 129 -6.1719 2.00000 130 -6.1663 2.00000 131 -6.0749 2.00000 132 -6.0607 2.00000 133 -5.4120 2.00000 134 -5.3308 2.00000 135 -5.2855 2.00000 136 -5.1867 2.00000 137 -5.0106 2.00000 138 -4.9397 2.00000 139 -4.8411 2.00000 140 -4.8328 2.00000 141 -4.5385 2.00000 142 -4.4258 2.00000 143 -4.3912 2.00000 144 -4.3309 2.00000 145 -4.2526 2.00000 146 -4.2340 2.00000 147 -3.9464 2.00000 148 -3.9315 2.00000 149 -3.8288 2.00000 150 -3.7431 2.00000 151 -3.7127 2.00000 152 -3.7098 2.00000 153 -3.5087 2.00000 154 -3.4591 2.00000 155 -2.4421 2.00000 156 -2.4035 2.00000 157 -2.2335 2.00000 158 -2.1603 2.00000 159 -1.9482 2.00000 160 -1.9315 2.00000 161 -0.8927 0.00000 162 -0.7439 0.00000 163 0.2228 0.00000 164 0.3283 0.00000 165 0.9357 0.00000 166 1.0888 0.00000 167 1.5466 0.00000 168 1.7041 0.00000 169 2.0658 0.00000 170 2.1105 0.00000 171 2.1432 0.00000 172 2.3067 0.00000 173 2.4833 0.00000 174 2.5608 0.00000 175 2.6653 0.00000 176 2.6848 0.00000 177 2.8459 0.00000 178 2.9294 0.00000 179 3.0044 0.00000 180 3.1286 0.00000 181 3.1517 0.00000 182 3.1705 0.00000 183 3.2546 0.00000 184 3.2715 0.00000 185 3.3457 0.00000 186 3.4467 0.00000 187 3.5991 0.00000 188 3.6277 0.00000 189 3.7128 0.00000 190 3.7278 0.00000 191 3.9004 0.00000 192 3.9229 0.00000 193 4.1717 0.00000 194 4.1765 0.00000 195 4.3364 0.00000 196 4.4061 0.00000 197 4.4956 0.00000 198 4.5023 0.00000 199 4.6658 0.00000 200 4.6977 0.00000 201 4.8003 0.00000 202 4.8371 0.00000 203 4.8548 0.00000 204 4.9756 0.00000 205 5.0120 0.00000 206 5.0227 0.00000 207 5.0655 0.00000 208 5.1978 0.00000 209 5.2652 0.00000 210 5.3523 0.00000 211 5.4164 0.00000 212 5.4968 0.00000 213 5.5912 0.00000 214 5.6022 0.00000 215 5.6553 0.00000 216 5.6620 0.00000 217 5.6982 0.00000 218 5.7344 0.00000 219 5.7757 0.00000 220 5.8438 0.00000 221 5.8835 0.00000 222 5.8879 0.00000 223 5.9476 0.00000 224 6.0139 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289114 Edisp (eV): -5.31332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78754.39132 79163.11759-85670.91103 -393.98866 390.83922 321.48401 Hartree 83538.97829 83880.06448-77915.03818 -200.56534 189.85857 186.98282 E(xc) -1470.75486 -1470.10541 -1473.76924 -0.93603 1.04809 0.86796 Local ************************159222.10961 557.77047 -540.70031 -481.84075 n-local -842.99469 -835.59230 -856.97425 -2.98456 0.82638 1.08650 augment 207.27538 208.80425 219.88856 2.36168 -2.58690 -1.62947 Kinetic 6070.49022 6079.09843 6264.63038 38.91037 -38.85595 -28.00371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71987 -6.45992 -5.83963 0.07843 -0.11937 -0.01021 ------------------------------------------------------------------------------------- Total 3.11782 1.09444 -3.16514 0.64636 0.30973 -1.06285 in kB 2.69131 0.94472 -2.73215 0.55794 0.26736 -0.91746 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.333E+01 0.163E+01 0.145E+03 -.274E+01 -.110E+01 -.146E+03 -.607E+00 -.558E+00 0.151E+01 -.172E-03 0.109E-04 0.139E-02 0.333E+01 0.163E+01 0.145E+03 -.274E+01 -.110E+01 -.146E+03 -.607E+00 -.558E+00 0.151E+01 -.172E-03 0.109E-04 0.139E-02 -.176E+00 0.329E+00 -.279E+03 -.664E-01 -.981E+00 0.278E+03 0.245E+00 0.637E+00 0.104E+01 -.668E-04 -.714E-05 -.351E-03 -.176E+00 0.329E+00 -.279E+03 -.664E-01 -.981E+00 0.278E+03 0.245E+00 0.637E+00 0.104E+01 -.668E-04 -.714E-05 -.351E-03 -.102E+02 -.662E+01 -.289E+03 0.880E+01 0.813E+01 0.283E+03 0.139E+01 -.150E+01 0.589E+01 -.315E-03 -.222E-03 0.143E-02 0.549E+01 0.306E+01 0.992E+03 -.668E+01 -.586E+01 -.998E+03 0.119E+01 0.286E+01 0.617E+01 0.113E-02 -.101E-02 0.343E-02 -.102E+02 -.662E+01 -.289E+03 0.880E+01 0.813E+01 0.283E+03 0.139E+01 -.150E+01 0.589E+01 -.315E-03 -.222E-03 0.143E-02 0.549E+01 0.306E+01 0.992E+03 -.668E+01 -.586E+01 -.998E+03 0.119E+01 0.286E+01 0.617E+01 0.113E-02 -.101E-02 0.343E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.996E+01 -.708E-03 0.123E-03 0.958E-03 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.467E-02 -.246E-02 0.410E-02 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.996E+01 -.708E-03 0.123E-03 0.958E-03 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.467E-02 -.246E-02 0.410E-02 -.148E+02 -.886E+02 -.860E+03 0.165E+02 0.994E+02 0.890E+03 -.173E+01 -.108E+02 -.305E+02 -.101E-02 0.866E-04 -.793E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.298E+01 0.422E+02 0.331E+02 0.715E-03 0.453E-02 0.459E-02 -.148E+02 -.886E+02 -.860E+03 0.165E+02 0.994E+02 0.890E+03 -.173E+01 -.108E+02 -.305E+02 -.101E-02 0.866E-04 -.793E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.298E+01 0.422E+02 0.331E+02 0.715E-03 0.453E-02 0.459E-02 0.681E+01 -.202E+03 0.336E+02 -.907E+01 0.243E+03 -.643E+02 0.229E+01 -.409E+02 0.307E+02 -.987E-03 0.874E-03 0.161E-02 0.609E+02 0.982E+02 0.481E+03 -.658E+02 -.111E+03 -.452E+03 0.486E+01 0.131E+02 -.293E+02 0.182E-02 0.237E-02 -.418E-03 0.681E+01 -.202E+03 0.336E+02 -.907E+01 0.243E+03 -.643E+02 0.229E+01 -.409E+02 0.307E+02 -.987E-03 0.874E-03 0.161E-02 0.609E+02 0.982E+02 0.481E+03 -.658E+02 -.111E+03 -.452E+03 0.486E+01 0.131E+02 -.293E+02 0.182E-02 0.237E-02 -.418E-03 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.808E+01 -.440E-03 0.244E-03 0.881E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.714E+01 -.309E-02 -.186E-02 0.309E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.808E+01 -.440E-03 0.244E-03 0.881E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.714E+01 -.309E-02 -.186E-02 0.309E-02 -.517E+01 -.160E+02 0.196E+03 -.984E+01 0.100E+02 -.231E+03 0.150E+02 0.603E+01 0.348E+02 0.845E-03 0.169E-02 0.285E-02 0.162E+02 0.304E+02 0.595E+03 -.715E+01 -.418E+02 -.569E+03 -.903E+01 0.114E+02 -.266E+02 0.174E-02 -.233E-03 0.491E-02 -.517E+01 -.160E+02 0.196E+03 -.984E+01 0.100E+02 -.231E+03 0.150E+02 0.603E+01 0.348E+02 0.845E-03 0.169E-02 0.285E-02 0.162E+02 0.304E+02 0.595E+03 -.715E+01 -.418E+02 -.569E+03 -.903E+01 0.114E+02 -.266E+02 0.174E-02 -.233E-03 0.491E-02 -.376E+02 0.403E+02 0.937E+02 0.733E+02 -.500E+02 -.743E+02 -.357E+02 0.968E+01 -.195E+02 0.813E-03 -.615E-02 0.342E-02 0.446E+02 -.547E+02 0.732E+03 -.674E+02 0.617E+02 -.720E+03 0.227E+02 -.697E+01 -.118E+02 0.133E-02 0.399E-03 0.319E-02 -.376E+02 0.403E+02 0.937E+02 0.733E+02 -.500E+02 -.743E+02 -.357E+02 0.968E+01 -.195E+02 0.813E-03 -.615E-02 0.342E-02 0.446E+02 -.547E+02 0.732E+03 -.674E+02 0.617E+02 -.720E+03 0.227E+02 -.697E+01 -.118E+02 0.133E-02 0.399E-03 0.319E-02 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.388E+02 -.139E+03 0.207E+02 -.906E+01 -.311E+02 0.490E-03 -.458E-03 0.322E-02 -.578E+02 -.945E+01 0.520E+03 0.441E+02 -.345E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 0.189E-02 -.134E-03 0.626E-02 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.388E+02 -.139E+03 0.207E+02 -.906E+01 -.311E+02 0.490E-03 -.458E-03 0.322E-02 -.578E+02 -.945E+01 0.520E+03 0.441E+02 -.345E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 0.189E-02 -.134E-03 0.626E-02 0.321E+01 -.685E+01 -.757E+03 -.206E+02 0.854E+01 0.785E+03 0.174E+02 -.171E+01 -.283E+02 -.914E-03 0.209E-02 0.454E-03 0.317E+02 0.737E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 -.298E-02 -.291E-02 -.249E-02 0.321E+01 -.685E+01 -.757E+03 -.206E+02 0.854E+01 0.785E+03 0.174E+02 -.171E+01 -.283E+02 -.914E-03 0.209E-02 0.454E-03 0.317E+02 0.737E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 -.298E-02 -.291E-02 -.249E-02 0.217E+01 0.742E+00 -.787E+03 0.142E+02 0.198E+01 0.814E+03 -.164E+02 -.273E+01 -.268E+02 -.228E-02 0.511E-04 -.149E-02 -.332E+02 0.960E+01 -.108E+04 0.556E+02 0.752E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.208E-03 -.716E-03 -.863E-03 0.217E+01 0.742E+00 -.787E+03 0.142E+02 0.198E+01 0.814E+03 -.164E+02 -.273E+01 -.268E+02 -.228E-02 0.511E-04 -.149E-02 -.332E+02 0.960E+01 -.108E+04 0.556E+02 0.752E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 -.208E-03 -.716E-03 -.863E-03 -.310E+02 -.319E+02 -.110E+04 0.569E+02 0.362E+02 0.107E+04 -.259E+02 -.427E+01 0.329E+02 -.230E-02 0.158E-02 -.355E-02 0.588E+01 -.979E+01 -.395E+03 -.472E+01 0.253E+02 0.419E+03 -.118E+01 -.155E+02 -.247E+02 -.160E-02 0.420E-03 -.197E-03 -.310E+02 -.319E+02 -.110E+04 0.569E+02 0.362E+02 0.107E+04 -.259E+02 -.427E+01 0.329E+02 -.230E-02 0.158E-02 -.355E-02 0.588E+01 -.979E+01 -.395E+03 -.472E+01 0.253E+02 0.419E+03 -.118E+01 -.155E+02 -.247E+02 -.160E-02 0.420E-03 -.197E-03 0.989E+01 -.532E+02 -.246E+02 -.116E+02 0.596E+02 0.297E+02 0.175E+01 -.638E+01 -.509E+01 0.163E-04 0.859E-04 0.510E-03 0.154E+01 0.121E+02 0.174E+03 0.203E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.452E+01 -.363E-04 0.611E-04 0.844E-03 0.989E+01 -.532E+02 -.246E+02 -.116E+02 0.596E+02 0.297E+02 0.175E+01 -.638E+01 -.509E+01 0.163E-04 0.859E-04 0.510E-03 0.154E+01 0.121E+02 0.174E+03 0.203E+00 -.149E+02 -.178E+03 -.173E+01 0.287E+01 0.452E+01 -.363E-04 0.611E-04 0.844E-03 -.497E+02 0.310E+02 -.392E+01 0.558E+02 -.354E+02 0.718E+01 -.617E+01 0.443E+01 -.324E+01 0.704E-04 -.330E-04 0.536E-03 0.408E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.103E-03 0.138E-03 0.576E-03 -.497E+02 0.310E+02 -.392E+01 0.558E+02 -.354E+02 0.718E+01 -.617E+01 0.443E+01 -.324E+01 0.704E-04 -.330E-04 0.536E-03 0.408E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.103E-03 0.138E-03 0.576E-03 0.563E+02 0.509E+02 0.569E+02 -.623E+02 -.559E+02 -.597E+02 0.604E+01 0.501E+01 0.285E+01 0.413E-03 0.708E-04 0.769E-03 -.347E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.191E-03 0.147E-03 0.491E-03 0.563E+02 0.509E+02 0.569E+02 -.623E+02 -.559E+02 -.597E+02 0.604E+01 0.501E+01 0.285E+01 0.413E-03 0.708E-04 0.769E-03 -.347E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.274E+00 0.191E-03 0.147E-03 0.491E-03 0.253E+02 -.581E+02 0.222E+02 -.282E+02 0.654E+02 -.228E+02 0.290E+01 -.731E+01 0.601E+00 0.272E-04 -.207E-03 0.568E-03 -.905E+01 0.223E+02 0.190E+03 0.967E+01 -.278E+02 -.195E+03 -.609E+00 0.548E+01 0.478E+01 -.175E-05 -.513E-04 0.479E-03 0.253E+02 -.581E+02 0.222E+02 -.282E+02 0.654E+02 -.228E+02 0.290E+01 -.731E+01 0.601E+00 0.272E-04 -.207E-03 0.568E-03 -.905E+01 0.223E+02 0.190E+03 0.967E+01 -.278E+02 -.195E+03 -.609E+00 0.548E+01 0.478E+01 -.175E-05 -.513E-04 0.479E-03 -.680E+02 -.196E+02 0.739E+02 0.753E+02 0.210E+02 -.770E+02 -.723E+01 -.145E+01 0.308E+01 0.786E-04 0.585E-04 0.511E-03 0.977E+00 -.218E+01 0.162E+03 -.433E+01 0.271E+01 -.167E+03 0.337E+01 -.512E+00 0.470E+01 0.482E-04 -.625E-04 0.836E-03 -.680E+02 -.196E+02 0.739E+02 0.753E+02 0.210E+02 -.770E+02 -.723E+01 -.145E+01 0.308E+01 0.786E-04 0.585E-04 0.511E-03 0.977E+00 -.218E+01 0.162E+03 -.433E+01 0.271E+01 -.167E+03 0.337E+01 -.512E+00 0.470E+01 0.482E-04 -.625E-04 0.836E-03 0.295E+02 0.261E+02 0.823E+02 -.317E+02 -.299E+02 -.862E+02 0.215E+01 0.380E+01 0.384E+01 -.160E-03 -.527E-04 0.403E-03 -.600E+02 -.336E+02 0.115E+03 0.669E+02 0.376E+02 -.116E+03 -.685E+01 -.395E+01 0.164E+01 -.213E-03 -.159E-03 0.804E-03 0.295E+02 0.261E+02 0.823E+02 -.317E+02 -.299E+02 -.862E+02 0.215E+01 0.380E+01 0.384E+01 -.160E-03 -.527E-04 0.403E-03 -.600E+02 -.336E+02 0.115E+03 0.669E+02 0.376E+02 -.116E+03 -.685E+01 -.395E+01 0.164E+01 -.213E-03 -.159E-03 0.804E-03 0.330E+01 -.207E+02 -.403E+02 -.449E+01 0.249E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 -.410E-04 -.220E-04 0.222E-03 0.158E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.320E+00 0.721E+01 0.244E+01 -.126E-04 0.164E-04 -.194E-03 0.330E+01 -.207E+02 -.403E+02 -.449E+01 0.249E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 -.410E-04 -.220E-04 0.222E-03 0.158E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.320E+00 0.721E+01 0.244E+01 -.126E-04 0.164E-04 -.194E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.617E+01 0.398E+01 0.143E+01 0.753E-05 0.730E-04 -.507E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.121E-03 -.134E-03 -.320E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.617E+01 0.398E+01 0.143E+01 0.753E-05 0.730E-04 -.507E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 0.121E-03 -.134E-03 -.320E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 -.857E-04 -.448E-04 -.111E-03 0.526E+02 -.182E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.653E+01 -.240E+01 0.313E+01 0.677E-04 -.858E-04 -.204E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 -.857E-04 -.448E-04 -.111E-03 0.526E+02 -.182E+02 -.147E+03 -.591E+02 0.206E+02 0.144E+03 0.653E+01 -.240E+01 0.313E+01 0.677E-04 -.858E-04 -.204E-03 -.336E+01 -.137E+02 -.485E+02 0.447E+01 0.175E+02 0.432E+02 -.114E+01 -.379E+01 0.522E+01 -.573E-05 0.795E-04 -.878E-04 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.728E+02 0.150E+03 -.330E-01 0.745E+01 0.214E+01 -.649E-04 0.718E-04 -.219E-03 -.336E+01 -.137E+02 -.485E+02 0.447E+01 0.175E+02 0.432E+02 -.114E+01 -.379E+01 0.522E+01 -.573E-05 0.795E-04 -.878E-04 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.728E+02 0.150E+03 -.330E-01 0.745E+01 0.214E+01 -.649E-04 0.718E-04 -.219E-03 0.593E+02 -.554E+02 -.209E+03 -.654E+02 0.610E+02 0.211E+03 0.603E+01 -.554E+01 -.208E+01 -.222E-04 -.869E-04 -.466E-03 0.385E+02 0.110E+02 -.365E+01 -.451E+02 -.126E+02 -.395E+00 0.662E+01 0.162E+01 0.403E+01 0.254E-04 0.536E-04 0.192E-03 0.593E+02 -.554E+02 -.209E+03 -.654E+02 0.610E+02 0.211E+03 0.603E+01 -.554E+01 -.208E+01 -.222E-04 -.869E-04 -.466E-03 0.385E+02 0.110E+02 -.365E+01 -.451E+02 -.126E+02 -.395E+00 0.662E+01 0.162E+01 0.403E+01 0.254E-04 0.536E-04 0.192E-03 -.971E+01 0.531E+02 -.246E+03 0.107E+02 -.588E+02 0.252E+03 -.982E+00 0.574E+01 -.613E+01 0.462E-04 -.199E-04 -.496E-03 -.333E+02 0.223E+02 -.620E+01 0.396E+02 -.250E+02 0.230E+01 -.634E+01 0.272E+01 0.386E+01 0.160E-04 -.188E-04 0.154E-03 -.971E+01 0.531E+02 -.246E+03 0.107E+02 -.588E+02 0.252E+03 -.982E+00 0.574E+01 -.613E+01 0.462E-04 -.199E-04 -.496E-03 -.333E+02 0.223E+02 -.620E+01 0.396E+02 -.250E+02 0.230E+01 -.634E+01 0.272E+01 0.386E+01 0.160E-04 -.188E-04 0.154E-03 ----------------------------------------------------------------------------------------------- -.139E+01 0.369E+02 0.152E+03 -.107E-11 0.181E-12 0.358E-11 0.140E+01 -.369E+02 -.152E+03 -.251E-02 -.366E-02 0.828E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21812 -0.12296 15.13651 -0.009605 -0.013543 0.012369 3.38712 4.82733 15.13651 -0.009605 -0.013543 0.012369 6.94651 9.14021 21.22673 -0.001003 -0.022967 -0.009585 3.34128 4.18991 21.22673 -0.001003 -0.022967 -0.009585 3.24926 8.19484 19.00976 -0.022831 0.005465 -0.036032 3.82131 1.51132 12.62452 0.004299 0.050625 0.036816 6.85450 3.24454 19.00976 -0.022831 0.005465 -0.036032 0.21607 6.46162 12.62452 0.004299 0.050625 0.036816 0.88853 2.45541 18.78727 -0.016330 0.029444 0.012340 6.32810 7.39817 12.30628 -0.007820 -0.010307 -0.010906 4.49376 7.40570 18.78727 -0.016330 0.029444 0.012340 2.72287 2.44788 12.30628 -0.007820 -0.010307 -0.010906 3.32882 8.74473 20.48025 0.026134 -0.006671 -0.000778 3.90514 0.35418 11.76940 0.003451 -0.024871 -0.004552 6.93405 3.79443 20.48025 0.026134 -0.006671 -0.000778 0.29991 5.30447 11.76940 0.003451 -0.024871 -0.004552 3.11454 9.34066 18.13885 0.021758 -0.014459 0.014256 3.57824 0.99396 14.09700 -0.003271 -0.018536 -0.023063 6.71977 4.39036 18.13885 0.021758 -0.014459 0.014256 -0.02699 5.94425 14.09700 -0.003271 -0.018536 -0.023063 2.08703 7.27707 18.95521 -0.026124 -0.017405 -0.004481 5.12177 2.27977 12.70011 0.029662 -0.008982 -0.001359 5.69227 2.32677 18.95521 -0.026124 -0.017405 -0.004481 1.51653 7.23007 12.70011 0.029662 -0.008982 -0.001359 1.12923 0.60820 16.57311 0.014304 -0.018891 -0.005930 5.43142 8.79235 14.20819 0.006510 0.003666 -0.004010 4.73446 5.55849 16.57311 0.014304 -0.018891 -0.005930 1.82619 3.84206 14.20819 0.006510 0.003666 -0.004010 1.85164 5.16650 16.63404 0.007290 0.012189 0.001334 4.90068 4.59631 13.88901 0.014180 0.029393 0.005345 5.45687 0.21621 16.63404 0.007290 0.012189 0.001334 1.29544 9.54660 13.88901 0.014180 0.029393 0.005345 0.53013 7.70815 15.88269 0.016261 0.009302 -0.005560 6.71392 1.88837 14.63902 -0.003494 -0.018939 -0.008213 4.13537 2.75785 15.88269 0.016261 0.009302 -0.005560 3.10868 6.83867 14.63902 -0.003494 -0.018939 -0.008213 1.27411 0.59021 20.65629 -0.019244 -0.034176 -0.021813 1.25202 7.88543 21.99673 0.002044 0.014133 -0.002902 4.87934 5.54050 20.65629 -0.019244 -0.034176 -0.021813 4.85725 2.93514 21.99673 0.002044 0.014133 -0.002902 1.76618 5.50683 20.77467 0.006881 -0.022978 0.000726 1.84268 2.91263 21.98011 -0.026222 0.028919 0.000759 5.37142 0.55654 20.77467 0.006881 -0.022978 0.000726 5.44791 7.86292 21.98011 -0.026222 0.028919 0.000759 3.43751 5.11361 23.15644 -0.004288 0.010054 -0.006209 3.30779 3.37966 19.39753 -0.018003 0.005556 -0.009474 7.04275 0.16331 23.15644 -0.004288 0.010054 -0.006209 6.91303 8.32995 19.39753 -0.018003 0.005556 -0.009474 0.93803 1.34205 17.18320 -0.002165 0.012141 0.009331 5.75941 8.26023 13.37090 0.015293 -0.011105 0.007513 4.54327 6.29234 17.18320 -0.002165 0.012141 0.009331 2.15418 3.30994 13.37090 0.015293 -0.011105 0.007513 1.85677 0.09621 16.97710 -0.015700 0.011821 -0.003444 4.74536 9.44636 13.91326 -0.005763 0.002795 0.004595 5.46201 5.04651 16.97710 -0.015700 0.011821 -0.003444 1.14012 4.49606 13.91326 -0.005763 0.002795 0.004595 1.13437 4.59653 16.29861 -0.000748 -0.008131 -0.002018 5.75094 5.12585 13.91971 0.000900 -0.001285 0.004505 4.73960 9.54682 16.29861 -0.000748 -0.008131 -0.002018 2.14571 0.17555 13.91971 0.000900 -0.001285 0.004505 1.47194 6.07592 16.54775 0.009885 -0.017188 0.001844 4.99809 3.83788 13.24213 -0.003264 -0.022779 -0.011028 5.07717 1.12563 16.54775 0.009885 -0.017188 0.001844 1.39285 8.78817 13.24213 -0.003264 -0.022779 -0.011028 1.42200 7.88209 15.49911 -0.004498 -0.002758 0.007491 6.11053 1.99186 13.79737 0.000349 0.016409 0.006614 5.02724 2.93180 15.49911 -0.004498 -0.002758 0.007491 2.50530 6.94215 13.79737 0.000349 0.016409 0.006614 0.17559 7.02669 15.17588 -0.001612 0.005145 0.003021 0.33454 2.36937 14.42841 0.006181 0.008651 0.000702 3.78082 2.07639 15.17588 -0.001612 0.005145 0.003021 3.93978 7.31966 14.42841 0.006181 0.008651 0.000702 1.11293 1.17989 19.85660 0.007590 0.006290 0.004861 1.21843 6.94790 21.66653 -0.007732 -0.003727 -0.009296 4.71816 6.13018 19.85660 0.007590 0.006290 0.004861 4.82366 1.99760 21.66653 -0.007732 -0.003727 -0.009296 2.09318 0.05921 20.45295 -0.011217 0.014295 0.015727 2.09167 8.20225 21.55819 -0.000768 -0.005870 0.011777 5.69842 5.00951 20.45295 -0.011217 0.014295 0.015727 5.69691 3.25196 21.55819 -0.000768 -0.005870 0.011777 0.95780 4.96138 20.55204 -0.003488 0.005177 0.002977 0.99448 3.21768 21.56128 0.008731 -0.002920 0.009001 4.56304 0.01108 20.55204 -0.003488 0.005177 0.002977 4.59971 8.16798 21.56128 0.008731 -0.002920 0.009001 1.93548 6.10147 19.96166 -0.002894 0.015612 -0.006572 1.84261 1.96378 21.69235 0.013812 -0.013726 -0.003401 5.54071 1.15117 19.96166 -0.002894 0.015612 -0.006572 5.44785 6.91407 21.69235 0.013812 -0.013726 -0.003401 2.73539 5.73390 23.41741 -0.000267 0.005524 0.002280 2.48694 3.16929 18.89192 0.009629 0.011688 0.019035 6.34063 0.78360 23.41741 -0.000267 0.005524 0.002280 6.09217 8.11959 18.89192 0.009629 0.011688 0.019035 -0.07884 -0.48581 23.87530 -0.019255 0.007056 -0.001784 0.48946 7.98549 18.91111 0.012465 0.000865 -0.002808 3.52640 4.46449 23.87530 -0.019255 0.007056 -0.001784 4.09470 3.03519 18.91111 0.012465 0.000865 -0.002808 ----------------------------------------------------------------------------------- total drift: 0.005491 -0.000141 -0.000792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7816526642 eV energy without entropy= -504.7816526638 energy(sigma->0) = -504.78165266 d Force = 0.2029320E-03[ 0.134E-04, 0.392E-03] d Energy = 0.2067443E-03-0.381E-05 d Force =-0.6766124E+01[-0.676E+01,-0.677E+01] d Ewald =-0.6766122E+01-0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2294818E-03 (-0.1344384E-01) number of electron 320.0000003 magnetization augmentation part 24.2935588 magnetization free energy = -0.499468565717E+03 energy without entropy= -0.499468565716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2741927E-03 (-0.3198046E-03) number of electron 320.0000003 magnetization augmentation part 24.2931063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 0.9950 free energy = -0.499468839909E+03 energy without entropy= -0.499468839909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2101736E-04 (-0.8250584E-05) number of electron 320.0000003 magnetization augmentation part 24.2933856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 1.0012 1.7326 free energy = -0.499468818892E+03 energy without entropy= -0.499468818892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4374295E-05 (-0.5235697E-05) number of electron 320.0000003 magnetization augmentation part 24.2933856 magnetization free energy = -0.499468814518E+03 energy without entropy= -0.499468814517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6477 2 -41.6477 3 -44.6115 4 -44.6115 5-100.0737 6 -96.0272 7-100.0737 8 -96.0272 9 -79.8465 10 -75.6907 11 -79.8465 12 -75.6907 13 -80.1767 14 -75.2983 15 -80.1767 16 -75.2983 17 -79.4046 18 -76.1803 19 -79.4046 20 -76.1803 21 -79.7511 22 -75.9267 23 -79.7511 24 -75.9267 25 -78.5551 26 -77.0916 27 -78.5551 28 -77.0916 29 -78.4092 30 -76.6624 31 -78.4092 32 -76.6624 33 -77.5454 34 -77.2974 35 -77.5454 36 -77.2974 37 -80.7498 38 -80.7280 39 -80.7498 40 -80.7280 41 -80.7040 42 -80.5412 43 -80.7040 44 -80.5412 45 -81.6555 46 -79.8922 47 -81.6555 48 -79.8922 49 -42.4891 50 -39.3825 51 -42.4891 52 -39.3825 53 -42.3296 54 -40.5185 55 -42.3296 56 -40.5185 57 -42.2907 58 -39.8497 59 -42.2907 60 -39.8497 61 -41.8521 62 -39.7705 63 -41.8521 64 -39.7705 65 -41.3710 66 -39.7153 67 -41.3710 68 -39.7153 69 -40.0166 70 -41.0222 71 -40.0166 72 -41.0222 73 -43.7516 74 -44.1712 75 -43.7516 76 -44.1712 77 -44.1017 78 -44.1175 79 -44.1017 80 -44.1175 81 -44.0249 82 -44.0831 83 -44.0249 84 -44.0831 85 -43.4494 86 -44.0075 87 -43.4494 88 -44.0075 89 -45.5142 90 -43.2772 91 -45.5142 92 -43.2772 93 -45.4758 94 -43.2405 95 -45.4758 96 -43.2405 E-fermi : -1.7100 XC(G=0): -4.2444 alpha+bet : -3.1374 Fermi energy: -1.7099892034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5221 2.00000 2 -28.5041 2.00000 3 -26.3574 2.00000 4 -26.3484 2.00000 5 -25.7146 2.00000 6 -25.6192 2.00000 7 -25.5189 2.00000 8 -25.4355 2.00000 9 -25.4047 2.00000 10 -25.1770 2.00000 11 -25.0512 2.00000 12 -25.0050 2.00000 13 -24.6156 2.00000 14 -24.6072 2.00000 15 -24.4407 2.00000 16 -24.4186 2.00000 17 -24.3805 2.00000 18 -24.3616 2.00000 19 -24.3190 2.00000 20 -24.3063 2.00000 21 -24.1421 2.00000 22 -24.0376 2.00000 23 -23.3152 2.00000 24 -23.2914 2.00000 25 -23.1386 2.00000 26 -23.1371 2.00000 27 -22.1677 2.00000 28 -22.1671 2.00000 29 -21.8353 2.00000 30 -21.8273 2.00000 31 -21.6272 2.00000 32 -21.5436 2.00000 33 -21.3186 2.00000 34 -21.2087 2.00000 35 -20.3749 2.00000 36 -20.3146 2.00000 37 -20.2826 2.00000 38 -20.2538 2.00000 39 -20.1126 2.00000 40 -20.0353 2.00000 41 -14.8361 2.00000 42 -14.4393 2.00000 43 -14.2242 2.00000 44 -14.2019 2.00000 45 -13.8536 2.00000 46 -13.7282 2.00000 47 -13.4593 2.00000 48 -13.1227 2.00000 49 -12.9505 2.00000 50 -12.8325 2.00000 51 -12.8208 2.00000 52 -12.7981 2.00000 53 -12.5876 2.00000 54 -12.5555 2.00000 55 -12.0634 2.00000 56 -11.8550 2.00000 57 -11.7655 2.00000 58 -11.6315 2.00000 59 -11.5758 2.00000 60 -11.3319 2.00000 61 -11.3018 2.00000 62 -11.2183 2.00000 63 -11.0244 2.00000 64 -10.8406 2.00000 65 -10.8140 2.00000 66 -10.7224 2.00000 67 -10.6888 2.00000 68 -10.6887 2.00000 69 -10.5850 2.00000 70 -10.4631 2.00000 71 -10.3958 2.00000 72 -10.2205 2.00000 73 -10.1577 2.00000 74 -10.0549 2.00000 75 -10.0294 2.00000 76 -10.0186 2.00000 77 -9.9775 2.00000 78 -9.7824 2.00000 79 -9.7555 2.00000 80 -9.7419 2.00000 81 -9.7398 2.00000 82 -9.6186 2.00000 83 -9.5970 2.00000 84 -9.4899 2.00000 85 -9.1778 2.00000 86 -8.8777 2.00000 87 -8.7216 2.00000 88 -8.6875 2.00000 89 -8.5025 2.00000 90 -8.4867 2.00000 91 -8.4810 2.00000 92 -8.3570 2.00000 93 -8.3453 2.00000 94 -8.3131 2.00000 95 -8.2069 2.00000 96 -8.1562 2.00000 97 -8.0884 2.00000 98 -8.0820 2.00000 99 -7.9648 2.00000 100 -7.9644 2.00000 101 -7.8996 2.00000 102 -7.8921 2.00000 103 -7.8856 2.00000 104 -7.8392 2.00000 105 -7.8109 2.00000 106 -7.8071 2.00000 107 -7.7452 2.00000 108 -7.7372 2.00000 109 -7.7168 2.00000 110 -7.5087 2.00000 111 -7.5057 2.00000 112 -7.4715 2.00000 113 -7.4362 2.00000 114 -7.3158 2.00000 115 -7.1351 2.00000 116 -6.9376 2.00000 117 -6.8052 2.00000 118 -6.7798 2.00000 119 -6.7617 2.00000 120 -6.7211 2.00000 121 -6.7052 2.00000 122 -6.6727 2.00000 123 -6.4955 2.00000 124 -6.4854 2.00000 125 -6.3348 2.00000 126 -6.3237 2.00000 127 -6.2294 2.00000 128 -6.2225 2.00000 129 -6.1732 2.00000 130 -6.0525 2.00000 131 -6.0323 2.00000 132 -5.9719 2.00000 133 -5.3860 2.00000 134 -5.3153 2.00000 135 -5.3134 2.00000 136 -5.2008 2.00000 137 -5.0304 2.00000 138 -4.9665 2.00000 139 -4.8481 2.00000 140 -4.7706 2.00000 141 -4.5111 2.00000 142 -4.4865 2.00000 143 -4.4299 2.00000 144 -4.2876 2.00000 145 -4.2694 2.00000 146 -4.1560 2.00000 147 -3.9292 2.00000 148 -3.9070 2.00000 149 -3.8063 2.00000 150 -3.7999 2.00000 151 -3.6977 2.00000 152 -3.6800 2.00000 153 -3.5729 2.00000 154 -3.4369 2.00000 155 -2.4616 2.00000 156 -2.3992 2.00000 157 -2.2505 2.00000 158 -2.1474 2.00000 159 -1.9427 2.00000 160 -1.9170 2.00000 161 -1.5060 0.00000 162 -0.2959 0.00000 163 0.0020 0.00000 164 0.3651 0.00000 165 1.0458 0.00000 166 1.2580 0.00000 167 1.5182 0.00000 168 1.8551 0.00000 169 1.9698 0.00000 170 1.9776 0.00000 171 1.9949 0.00000 172 2.2413 0.00000 173 2.4653 0.00000 174 2.5150 0.00000 175 2.6929 0.00000 176 2.7657 0.00000 177 2.8640 0.00000 178 2.9597 0.00000 179 2.9933 0.00000 180 3.0187 0.00000 181 3.0232 0.00000 182 3.1693 0.00000 183 3.2039 0.00000 184 3.2840 0.00000 185 3.3782 0.00000 186 3.4853 0.00000 187 3.5502 0.00000 188 3.7360 0.00000 189 3.7674 0.00000 190 3.7945 0.00000 191 3.8103 0.00000 192 3.9466 0.00000 193 4.1265 0.00000 194 4.1378 0.00000 195 4.1533 0.00000 196 4.2169 0.00000 197 4.2900 0.00000 198 4.4584 0.00000 199 4.5031 0.00000 200 4.6301 0.00000 201 4.7110 0.00000 202 4.9529 0.00000 203 4.9859 0.00000 204 5.0402 0.00000 205 5.1705 0.00000 206 5.2372 0.00000 207 5.2724 0.00000 208 5.2913 0.00000 209 5.3157 0.00000 210 5.3512 0.00000 211 5.4668 0.00000 212 5.5051 0.00000 213 5.5559 0.00000 214 5.5854 0.00000 215 5.6405 0.00000 216 5.6417 0.00000 217 5.7341 0.00000 218 5.7814 0.00000 219 5.8215 0.00000 220 5.8758 0.00000 221 5.8925 0.00000 222 5.9592 0.00000 223 5.9691 0.00000 224 6.0649 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5155 2.00000 2 -28.5064 2.00000 3 -26.3548 2.00000 4 -26.3502 2.00000 5 -25.6961 2.00000 6 -25.6506 2.00000 7 -25.4942 2.00000 8 -25.4545 2.00000 9 -25.3591 2.00000 10 -25.2458 2.00000 11 -25.0444 2.00000 12 -25.0222 2.00000 13 -24.6695 2.00000 14 -24.6570 2.00000 15 -24.4345 2.00000 16 -24.4279 2.00000 17 -24.4233 2.00000 18 -24.4136 2.00000 19 -24.2083 2.00000 20 -24.1763 2.00000 21 -24.1185 2.00000 22 -24.0407 2.00000 23 -23.3104 2.00000 24 -23.2983 2.00000 25 -23.1383 2.00000 26 -23.1376 2.00000 27 -22.1645 2.00000 28 -22.1638 2.00000 29 -21.8632 2.00000 30 -21.8622 2.00000 31 -21.5828 2.00000 32 -21.5405 2.00000 33 -21.2827 2.00000 34 -21.2310 2.00000 35 -20.3558 2.00000 36 -20.3205 2.00000 37 -20.2888 2.00000 38 -20.2792 2.00000 39 -20.0868 2.00000 40 -20.0484 2.00000 41 -14.8093 2.00000 42 -14.6324 2.00000 43 -14.2191 2.00000 44 -14.2074 2.00000 45 -13.8588 2.00000 46 -13.7804 2.00000 47 -13.3151 2.00000 48 -13.2549 2.00000 49 -13.0733 2.00000 50 -13.0146 2.00000 51 -12.7688 2.00000 52 -12.7384 2.00000 53 -12.5610 2.00000 54 -12.4968 2.00000 55 -11.9772 2.00000 56 -11.9265 2.00000 57 -11.5947 2.00000 58 -11.5200 2.00000 59 -11.4814 2.00000 60 -11.2812 2.00000 61 -11.2520 2.00000 62 -11.2229 2.00000 63 -10.9741 2.00000 64 -10.8592 2.00000 65 -10.8162 2.00000 66 -10.7689 2.00000 67 -10.7245 2.00000 68 -10.6399 2.00000 69 -10.5700 2.00000 70 -10.4759 2.00000 71 -10.2815 2.00000 72 -10.2070 2.00000 73 -10.1064 2.00000 74 -10.0649 2.00000 75 -10.0302 2.00000 76 -9.9954 2.00000 77 -9.9667 2.00000 78 -9.9619 2.00000 79 -9.7761 2.00000 80 -9.7596 2.00000 81 -9.6882 2.00000 82 -9.5792 2.00000 83 -9.5640 2.00000 84 -9.4645 2.00000 85 -9.1259 2.00000 86 -8.8831 2.00000 87 -8.8071 2.00000 88 -8.7065 2.00000 89 -8.5696 2.00000 90 -8.5458 2.00000 91 -8.3922 2.00000 92 -8.3634 2.00000 93 -8.3126 2.00000 94 -8.2788 2.00000 95 -8.2017 2.00000 96 -8.1239 2.00000 97 -8.0943 2.00000 98 -8.0851 2.00000 99 -8.0502 2.00000 100 -8.0280 2.00000 101 -8.0032 2.00000 102 -7.9668 2.00000 103 -7.9276 2.00000 104 -7.8219 2.00000 105 -7.8064 2.00000 106 -7.7523 2.00000 107 -7.7388 2.00000 108 -7.6969 2.00000 109 -7.6480 2.00000 110 -7.5334 2.00000 111 -7.4859 2.00000 112 -7.4819 2.00000 113 -7.4466 2.00000 114 -7.4333 2.00000 115 -7.0726 2.00000 116 -7.0303 2.00000 117 -6.8299 2.00000 118 -6.8175 2.00000 119 -6.7285 2.00000 120 -6.7094 2.00000 121 -6.6806 2.00000 122 -6.6347 2.00000 123 -6.4192 2.00000 124 -6.4112 2.00000 125 -6.3433 2.00000 126 -6.3300 2.00000 127 -6.2865 2.00000 128 -6.1970 2.00000 129 -6.1729 2.00000 130 -6.1641 2.00000 131 -6.0868 2.00000 132 -6.0645 2.00000 133 -5.3896 2.00000 134 -5.3574 2.00000 135 -5.2996 2.00000 136 -5.2132 2.00000 137 -5.0057 2.00000 138 -4.9691 2.00000 139 -4.8319 2.00000 140 -4.8005 2.00000 141 -4.5044 2.00000 142 -4.5037 2.00000 143 -4.3705 2.00000 144 -4.3140 2.00000 145 -4.2749 2.00000 146 -4.2316 2.00000 147 -3.9440 2.00000 148 -3.9362 2.00000 149 -3.7842 2.00000 150 -3.7707 2.00000 151 -3.7004 2.00000 152 -3.6997 2.00000 153 -3.5283 2.00000 154 -3.4608 2.00000 155 -2.4324 2.00000 156 -2.4027 2.00000 157 -2.2212 2.00000 158 -2.1702 2.00000 159 -1.9434 2.00000 160 -1.9313 2.00000 161 -1.1593 0.00000 162 -0.4499 0.00000 163 0.3490 0.00000 164 0.4469 0.00000 165 0.7617 0.00000 166 1.1685 0.00000 167 1.5163 0.00000 168 1.6335 0.00000 169 1.8095 0.00000 170 1.8679 0.00000 171 2.1902 0.00000 172 2.3583 0.00000 173 2.4680 0.00000 174 2.4907 0.00000 175 2.5991 0.00000 176 2.7324 0.00000 177 2.7837 0.00000 178 2.9215 0.00000 179 3.0815 0.00000 180 3.0921 0.00000 181 3.1394 0.00000 182 3.1633 0.00000 183 3.3088 0.00000 184 3.3781 0.00000 185 3.3905 0.00000 186 3.4770 0.00000 187 3.5374 0.00000 188 3.7048 0.00000 189 3.7864 0.00000 190 3.8297 0.00000 191 3.8994 0.00000 192 4.0505 0.00000 193 4.1948 0.00000 194 4.2310 0.00000 195 4.2828 0.00000 196 4.3705 0.00000 197 4.4588 0.00000 198 4.5180 0.00000 199 4.6166 0.00000 200 4.6459 0.00000 201 4.8038 0.00000 202 4.8200 0.00000 203 4.8857 0.00000 204 4.9882 0.00000 205 5.0216 0.00000 206 5.1193 0.00000 207 5.1213 0.00000 208 5.2214 0.00000 209 5.2870 0.00000 210 5.4050 0.00000 211 5.4245 0.00000 212 5.4956 0.00000 213 5.5336 0.00000 214 5.5507 0.00000 215 5.6283 0.00000 216 5.6459 0.00000 217 5.7477 0.00000 218 5.7887 0.00000 219 5.8054 0.00000 220 5.8426 0.00000 221 5.9062 0.00000 222 5.9368 0.00000 223 6.0171 0.00000 224 6.0234 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5132 2.00000 2 -28.5132 2.00000 3 -26.3528 2.00000 4 -26.3528 2.00000 5 -25.6613 2.00000 6 -25.6613 2.00000 7 -25.5335 2.00000 8 -25.5335 2.00000 9 -25.2096 2.00000 10 -25.2096 2.00000 11 -25.0644 2.00000 12 -25.0644 2.00000 13 -24.6096 2.00000 14 -24.6096 2.00000 15 -24.4297 2.00000 16 -24.4297 2.00000 17 -24.3706 2.00000 18 -24.3706 2.00000 19 -24.3134 2.00000 20 -24.3134 2.00000 21 -24.0853 2.00000 22 -24.0853 2.00000 23 -23.3037 2.00000 24 -23.3037 2.00000 25 -23.1380 2.00000 26 -23.1380 2.00000 27 -22.1674 2.00000 28 -22.1674 2.00000 29 -21.8327 2.00000 30 -21.8327 2.00000 31 -21.5831 2.00000 32 -21.5831 2.00000 33 -21.2680 2.00000 34 -21.2680 2.00000 35 -20.3406 2.00000 36 -20.3406 2.00000 37 -20.2677 2.00000 38 -20.2677 2.00000 39 -20.0750 2.00000 40 -20.0750 2.00000 41 -14.6901 2.00000 42 -14.6901 2.00000 43 -14.2135 2.00000 44 -14.2135 2.00000 45 -13.6182 2.00000 46 -13.6182 2.00000 47 -13.4254 2.00000 48 -13.4254 2.00000 49 -12.8976 2.00000 50 -12.8976 2.00000 51 -12.8069 2.00000 52 -12.8069 2.00000 53 -12.6121 2.00000 54 -12.6121 2.00000 55 -11.9082 2.00000 56 -11.9082 2.00000 57 -11.6408 2.00000 58 -11.6408 2.00000 59 -11.4808 2.00000 60 -11.4808 2.00000 61 -11.2840 2.00000 62 -11.2840 2.00000 63 -10.9103 2.00000 64 -10.9103 2.00000 65 -10.7691 2.00000 66 -10.7691 2.00000 67 -10.7454 2.00000 68 -10.7454 2.00000 69 -10.5673 2.00000 70 -10.5673 2.00000 71 -10.2798 2.00000 72 -10.2798 2.00000 73 -10.0796 2.00000 74 -10.0796 2.00000 75 -10.0243 2.00000 76 -10.0243 2.00000 77 -9.8290 2.00000 78 -9.8290 2.00000 79 -9.7289 2.00000 80 -9.7289 2.00000 81 -9.7056 2.00000 82 -9.7056 2.00000 83 -9.5800 2.00000 84 -9.5800 2.00000 85 -8.9962 2.00000 86 -8.9962 2.00000 87 -8.6997 2.00000 88 -8.6997 2.00000 89 -8.5109 2.00000 90 -8.5109 2.00000 91 -8.4435 2.00000 92 -8.4435 2.00000 93 -8.3235 2.00000 94 -8.3235 2.00000 95 -8.1485 2.00000 96 -8.1485 2.00000 97 -8.0864 2.00000 98 -8.0864 2.00000 99 -8.0105 2.00000 100 -8.0105 2.00000 101 -7.9423 2.00000 102 -7.9423 2.00000 103 -7.8403 2.00000 104 -7.8403 2.00000 105 -7.7523 2.00000 106 -7.7523 2.00000 107 -7.7261 2.00000 108 -7.7261 2.00000 109 -7.5663 2.00000 110 -7.5663 2.00000 111 -7.4669 2.00000 112 -7.4669 2.00000 113 -7.4426 2.00000 114 -7.4426 2.00000 115 -7.0853 2.00000 116 -7.0853 2.00000 117 -6.8755 2.00000 118 -6.8755 2.00000 119 -6.7042 2.00000 120 -6.7042 2.00000 121 -6.6781 2.00000 122 -6.6781 2.00000 123 -6.4425 2.00000 124 -6.4425 2.00000 125 -6.3044 2.00000 126 -6.3044 2.00000 127 -6.2016 2.00000 128 -6.2016 2.00000 129 -6.1560 2.00000 130 -6.1560 2.00000 131 -6.0084 2.00000 132 -6.0084 2.00000 133 -5.3287 2.00000 134 -5.3287 2.00000 135 -5.2479 2.00000 136 -5.2479 2.00000 137 -5.0135 2.00000 138 -5.0135 2.00000 139 -4.8022 2.00000 140 -4.8022 2.00000 141 -4.4877 2.00000 142 -4.4877 2.00000 143 -4.3337 2.00000 144 -4.3337 2.00000 145 -4.2618 2.00000 146 -4.2618 2.00000 147 -3.9340 2.00000 148 -3.9340 2.00000 149 -3.7710 2.00000 150 -3.7710 2.00000 151 -3.7191 2.00000 152 -3.7191 2.00000 153 -3.4976 2.00000 154 -3.4976 2.00000 155 -2.4221 2.00000 156 -2.4221 2.00000 157 -2.1987 2.00000 158 -2.1987 2.00000 159 -1.9356 2.00000 160 -1.9356 2.00000 161 -1.0846 0.00000 162 -1.0846 0.00000 163 0.4154 0.00000 164 0.4154 0.00000 165 1.2335 0.00000 166 1.2335 0.00000 167 1.5839 0.00000 168 1.5839 0.00000 169 1.9041 0.00000 170 1.9041 0.00000 171 2.1710 0.00000 172 2.1710 0.00000 173 2.4826 0.00000 174 2.4826 0.00000 175 2.6577 0.00000 176 2.6577 0.00000 177 2.9048 0.00000 178 2.9048 0.00000 179 3.0214 0.00000 180 3.0214 0.00000 181 3.1174 0.00000 182 3.1174 0.00000 183 3.2375 0.00000 184 3.2375 0.00000 185 3.4268 0.00000 186 3.4268 0.00000 187 3.5923 0.00000 188 3.5923 0.00000 189 3.7326 0.00000 190 3.7326 0.00000 191 3.9388 0.00000 192 3.9388 0.00000 193 4.2823 0.00000 194 4.2823 0.00000 195 4.3957 0.00000 196 4.3957 0.00000 197 4.4950 0.00000 198 4.4950 0.00000 199 4.6110 0.00000 200 4.6110 0.00000 201 4.7765 0.00000 202 4.7765 0.00000 203 4.9513 0.00000 204 4.9513 0.00000 205 4.9992 0.00000 206 4.9992 0.00000 207 5.1984 0.00000 208 5.1984 0.00000 209 5.2243 0.00000 210 5.2243 0.00000 211 5.4491 0.00000 212 5.4491 0.00000 213 5.5379 0.00000 214 5.5379 0.00000 215 5.6250 0.00000 216 5.6250 0.00000 217 5.6987 0.00000 218 5.6987 0.00000 219 5.8331 0.00000 220 5.8331 0.00000 221 5.9138 0.00000 222 5.9138 0.00000 223 5.9718 0.00000 224 5.9718 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5112 2.00000 2 -28.5108 2.00000 3 -26.3536 2.00000 4 -26.3513 2.00000 5 -25.6566 2.00000 6 -25.6412 2.00000 7 -25.5576 2.00000 8 -25.5484 2.00000 9 -25.2089 2.00000 10 -25.1850 2.00000 11 -25.0880 2.00000 12 -25.0759 2.00000 13 -24.6734 2.00000 14 -24.6718 2.00000 15 -24.4294 2.00000 16 -24.4287 2.00000 17 -24.4242 2.00000 18 -24.4119 2.00000 19 -24.1953 2.00000 20 -24.1938 2.00000 21 -24.0763 2.00000 22 -24.0702 2.00000 23 -23.3112 2.00000 24 -23.2970 2.00000 25 -23.1395 2.00000 26 -23.1373 2.00000 27 -22.1662 2.00000 28 -22.1623 2.00000 29 -21.8711 2.00000 30 -21.8596 2.00000 31 -21.5707 2.00000 32 -21.5389 2.00000 33 -21.2881 2.00000 34 -21.2338 2.00000 35 -20.3565 2.00000 36 -20.3231 2.00000 37 -20.2834 2.00000 38 -20.2810 2.00000 39 -20.0941 2.00000 40 -20.0412 2.00000 41 -14.7621 2.00000 42 -14.7156 2.00000 43 -14.2220 2.00000 44 -14.2049 2.00000 45 -13.7307 2.00000 46 -13.7165 2.00000 47 -13.4025 2.00000 48 -13.3512 2.00000 49 -13.0722 2.00000 50 -13.0341 2.00000 51 -12.7987 2.00000 52 -12.7281 2.00000 53 -12.5418 2.00000 54 -12.5327 2.00000 55 -11.8596 2.00000 56 -11.7709 2.00000 57 -11.6815 2.00000 58 -11.6496 2.00000 59 -11.4405 2.00000 60 -11.3187 2.00000 61 -11.2962 2.00000 62 -11.1358 2.00000 63 -10.9703 2.00000 64 -10.8804 2.00000 65 -10.8078 2.00000 66 -10.7953 2.00000 67 -10.7410 2.00000 68 -10.6576 2.00000 69 -10.5972 2.00000 70 -10.4383 2.00000 71 -10.2317 2.00000 72 -10.2103 2.00000 73 -10.0738 2.00000 74 -10.0724 2.00000 75 -10.0268 2.00000 76 -9.9901 2.00000 77 -9.9788 2.00000 78 -9.9323 2.00000 79 -9.7394 2.00000 80 -9.6840 2.00000 81 -9.6806 2.00000 82 -9.6783 2.00000 83 -9.5572 2.00000 84 -9.5395 2.00000 85 -9.0753 2.00000 86 -9.0229 2.00000 87 -8.7498 2.00000 88 -8.7359 2.00000 89 -8.6145 2.00000 90 -8.5563 2.00000 91 -8.3930 2.00000 92 -8.3727 2.00000 93 -8.2857 2.00000 94 -8.2776 2.00000 95 -8.1638 2.00000 96 -8.1625 2.00000 97 -8.1017 2.00000 98 -8.0930 2.00000 99 -8.0444 2.00000 100 -8.0402 2.00000 101 -7.9778 2.00000 102 -7.9652 2.00000 103 -7.8766 2.00000 104 -7.8457 2.00000 105 -7.7669 2.00000 106 -7.7452 2.00000 107 -7.6602 2.00000 108 -7.6545 2.00000 109 -7.5840 2.00000 110 -7.5521 2.00000 111 -7.5475 2.00000 112 -7.4600 2.00000 113 -7.4399 2.00000 114 -7.3979 2.00000 115 -7.1745 2.00000 116 -7.0312 2.00000 117 -6.9784 2.00000 118 -6.7585 2.00000 119 -6.7302 2.00000 120 -6.7183 2.00000 121 -6.6674 2.00000 122 -6.6514 2.00000 123 -6.4644 2.00000 124 -6.3779 2.00000 125 -6.3498 2.00000 126 -6.2837 2.00000 127 -6.2634 2.00000 128 -6.2197 2.00000 129 -6.1748 2.00000 130 -6.1681 2.00000 131 -6.0779 2.00000 132 -6.0642 2.00000 133 -5.4155 2.00000 134 -5.3342 2.00000 135 -5.2889 2.00000 136 -5.1900 2.00000 137 -5.0141 2.00000 138 -4.9435 2.00000 139 -4.8426 2.00000 140 -4.8343 2.00000 141 -4.5399 2.00000 142 -4.4276 2.00000 143 -4.3933 2.00000 144 -4.3327 2.00000 145 -4.2543 2.00000 146 -4.2364 2.00000 147 -3.9447 2.00000 148 -3.9296 2.00000 149 -3.8272 2.00000 150 -3.7415 2.00000 151 -3.7125 2.00000 152 -3.7093 2.00000 153 -3.5088 2.00000 154 -3.4592 2.00000 155 -2.4422 2.00000 156 -2.4029 2.00000 157 -2.2287 2.00000 158 -2.1565 2.00000 159 -1.9437 2.00000 160 -1.9269 2.00000 161 -0.8936 0.00000 162 -0.7452 0.00000 163 0.2214 0.00000 164 0.3265 0.00000 165 0.9337 0.00000 166 1.0863 0.00000 167 1.5444 0.00000 168 1.7018 0.00000 169 2.0626 0.00000 170 2.1071 0.00000 171 2.1426 0.00000 172 2.3038 0.00000 173 2.4813 0.00000 174 2.5577 0.00000 175 2.6614 0.00000 176 2.6818 0.00000 177 2.8428 0.00000 178 2.9254 0.00000 179 3.0026 0.00000 180 3.1271 0.00000 181 3.1496 0.00000 182 3.1681 0.00000 183 3.2506 0.00000 184 3.2691 0.00000 185 3.3436 0.00000 186 3.4428 0.00000 187 3.5954 0.00000 188 3.6238 0.00000 189 3.7063 0.00000 190 3.7246 0.00000 191 3.8944 0.00000 192 3.9155 0.00000 193 4.1679 0.00000 194 4.1707 0.00000 195 4.3309 0.00000 196 4.4024 0.00000 197 4.4887 0.00000 198 4.4971 0.00000 199 4.6617 0.00000 200 4.6947 0.00000 201 4.7973 0.00000 202 4.8300 0.00000 203 4.8529 0.00000 204 4.9714 0.00000 205 5.0096 0.00000 206 5.0194 0.00000 207 5.0633 0.00000 208 5.1944 0.00000 209 5.2621 0.00000 210 5.3482 0.00000 211 5.4143 0.00000 212 5.4921 0.00000 213 5.5868 0.00000 214 5.6002 0.00000 215 5.6519 0.00000 216 5.6606 0.00000 217 5.6940 0.00000 218 5.7312 0.00000 219 5.7738 0.00000 220 5.8418 0.00000 221 5.8817 0.00000 222 5.8849 0.00000 223 5.9454 0.00000 224 6.0130 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289112 Edisp (eV): -5.31336 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78759.56738 79167.80906-85675.28015 -393.64975 389.58828 321.53563 Hartree 83543.20484 83884.12732-77918.76396 -200.41387 189.62191 187.00128 E(xc) -1470.76908 -1470.11848 -1473.78058 -0.93587 1.04654 0.86711 Local ************************159230.18055 557.31687 -539.38745 -481.86465 n-local -843.03022 -835.61112 -856.96378 -2.98114 0.78713 1.08117 augment 207.28126 208.80678 219.89610 2.35835 -2.58491 -1.63207 Kinetic 6070.60784 6079.13607 6264.67840 38.84914 -38.73786 -28.01206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71982 -6.46145 -5.84080 0.07901 -0.11868 -0.01029 ------------------------------------------------------------------------------------- Total 3.23750 1.07111 -3.13558 0.62274 0.21495 -1.03387 in kB 2.79462 0.92459 -2.70664 0.53755 0.18554 -0.89244 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.330E+01 0.165E+01 0.145E+03 -.271E+01 -.112E+01 -.146E+03 -.602E+00 -.560E+00 0.151E+01 -.390E-03 -.614E-04 0.257E-02 0.330E+01 0.165E+01 0.145E+03 -.271E+01 -.112E+01 -.146E+03 -.602E+00 -.560E+00 0.151E+01 -.390E-03 -.614E-04 0.257E-02 -.188E+00 0.324E+00 -.279E+03 -.552E-01 -.977E+00 0.278E+03 0.245E+00 0.638E+00 0.104E+01 0.116E-03 -.126E-03 -.121E-02 -.188E+00 0.324E+00 -.279E+03 -.552E-01 -.977E+00 0.278E+03 0.245E+00 0.638E+00 0.104E+01 0.116E-03 -.126E-03 -.121E-02 -.100E+02 -.649E+01 -.289E+03 0.861E+01 0.800E+01 0.283E+03 0.137E+01 -.152E+01 0.591E+01 -.243E-02 0.213E-04 -.378E-02 0.545E+01 0.308E+01 0.992E+03 -.664E+01 -.589E+01 -.998E+03 0.120E+01 0.284E+01 0.613E+01 0.543E-02 0.157E-02 0.120E-01 -.100E+02 -.649E+01 -.289E+03 0.861E+01 0.800E+01 0.283E+03 0.137E+01 -.152E+01 0.591E+01 -.243E-02 0.213E-04 -.378E-02 0.545E+01 0.308E+01 0.992E+03 -.664E+01 -.589E+01 -.998E+03 0.120E+01 0.284E+01 0.613E+01 0.543E-02 0.157E-02 0.120E-01 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 -.147E-02 0.212E-02 -.160E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.367E-02 -.439E-02 0.101E-01 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.994E+01 -.147E-02 0.212E-02 -.160E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.367E-02 -.439E-02 0.101E-01 -.147E+02 -.885E+02 -.860E+03 0.165E+02 0.994E+02 0.890E+03 -.174E+01 -.108E+02 -.305E+02 0.136E-02 0.157E-03 -.456E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.298E+01 0.421E+02 0.331E+02 -.226E-02 0.404E-02 0.106E-01 -.147E+02 -.885E+02 -.860E+03 0.165E+02 0.994E+02 0.890E+03 -.174E+01 -.108E+02 -.305E+02 0.136E-02 0.157E-03 -.456E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.298E+01 0.421E+02 0.331E+02 -.226E-02 0.404E-02 0.106E-01 0.680E+01 -.203E+03 0.336E+02 -.906E+01 0.243E+03 -.643E+02 0.227E+01 -.409E+02 0.307E+02 0.107E-02 -.440E-03 -.112E-02 0.610E+02 0.983E+02 0.481E+03 -.659E+02 -.112E+03 -.452E+03 0.488E+01 0.132E+02 -.294E+02 -.863E-03 0.615E-03 0.722E-02 0.680E+01 -.203E+03 0.336E+02 -.906E+01 0.243E+03 -.643E+02 0.227E+01 -.409E+02 0.307E+02 0.107E-02 -.440E-03 -.112E-02 0.610E+02 0.983E+02 0.481E+03 -.659E+02 -.112E+03 -.452E+03 0.488E+01 0.132E+02 -.294E+02 -.863E-03 0.615E-03 0.722E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.807E+01 -.118E-02 -.124E-02 -.308E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 0.621E-04 0.112E-03 0.790E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.807E+01 -.118E-02 -.124E-02 -.308E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 0.621E-04 0.112E-03 0.790E-02 -.519E+01 -.161E+02 0.196E+03 -.981E+01 0.101E+02 -.231E+03 0.150E+02 0.600E+01 0.349E+02 -.131E-02 -.151E-02 0.341E-02 0.162E+02 0.304E+02 0.595E+03 -.716E+01 -.418E+02 -.569E+03 -.904E+01 0.114E+02 -.265E+02 -.783E-03 0.527E-03 0.101E-01 -.519E+01 -.161E+02 0.196E+03 -.981E+01 0.101E+02 -.231E+03 0.150E+02 0.600E+01 0.349E+02 -.131E-02 -.151E-02 0.341E-02 0.162E+02 0.304E+02 0.595E+03 -.716E+01 -.418E+02 -.569E+03 -.904E+01 0.114E+02 -.265E+02 -.783E-03 0.527E-03 0.101E-01 -.376E+02 0.403E+02 0.937E+02 0.733E+02 -.500E+02 -.742E+02 -.357E+02 0.970E+01 -.195E+02 0.877E-04 0.255E-03 0.319E-02 0.447E+02 -.546E+02 0.732E+03 -.674E+02 0.615E+02 -.720E+03 0.228E+02 -.696E+01 -.118E+02 -.249E-03 -.551E-03 0.894E-02 -.376E+02 0.403E+02 0.937E+02 0.733E+02 -.500E+02 -.742E+02 -.357E+02 0.970E+01 -.195E+02 0.877E-04 0.255E-03 0.319E-02 0.447E+02 -.546E+02 0.732E+03 -.674E+02 0.615E+02 -.720E+03 0.228E+02 -.696E+01 -.118E+02 -.249E-03 -.551E-03 0.894E-02 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.139E+03 0.207E+02 -.908E+01 -.311E+02 -.103E-02 0.160E-02 0.516E-02 -.578E+02 -.950E+01 0.520E+03 0.441E+02 -.340E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.118E-02 0.329E-03 0.756E-02 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.139E+03 0.207E+02 -.908E+01 -.311E+02 -.103E-02 0.160E-02 0.516E-02 -.578E+02 -.950E+01 0.520E+03 0.441E+02 -.340E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.118E-02 0.329E-03 0.756E-02 0.323E+01 -.687E+01 -.757E+03 -.207E+02 0.856E+01 0.785E+03 0.174E+02 -.170E+01 -.283E+02 0.885E-04 -.179E-03 -.278E-02 0.317E+02 0.737E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.535E-03 -.818E-03 -.319E-02 0.323E+01 -.687E+01 -.757E+03 -.207E+02 0.856E+01 0.785E+03 0.174E+02 -.170E+01 -.283E+02 0.885E-04 -.179E-03 -.278E-02 0.317E+02 0.737E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.535E-03 -.818E-03 -.319E-02 0.212E+01 0.690E+00 -.787E+03 0.143E+02 0.202E+01 0.814E+03 -.164E+02 -.272E+01 -.268E+02 -.456E-04 0.476E-04 -.358E-02 -.332E+02 0.965E+01 -.108E+04 0.556E+02 0.746E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.590E-03 -.197E-03 -.341E-02 0.212E+01 0.690E+00 -.787E+03 0.143E+02 0.202E+01 0.814E+03 -.164E+02 -.272E+01 -.268E+02 -.456E-04 0.476E-04 -.358E-02 -.332E+02 0.965E+01 -.108E+04 0.556E+02 0.746E+01 0.110E+04 -.224E+02 -.171E+02 -.268E+02 0.590E-03 -.197E-03 -.341E-02 -.311E+02 -.319E+02 -.110E+04 0.570E+02 0.361E+02 0.107E+04 -.260E+02 -.420E+01 0.329E+02 -.195E-03 0.733E-03 -.333E-02 0.581E+01 -.978E+01 -.395E+03 -.462E+01 0.253E+02 0.419E+03 -.119E+01 -.155E+02 -.247E+02 0.106E-02 -.318E-03 -.230E-02 -.311E+02 -.319E+02 -.110E+04 0.570E+02 0.361E+02 0.107E+04 -.260E+02 -.420E+01 0.329E+02 -.195E-03 0.733E-03 -.333E-02 0.581E+01 -.978E+01 -.395E+03 -.462E+01 0.253E+02 0.419E+03 -.119E+01 -.155E+02 -.247E+02 0.106E-02 -.318E-03 -.230E-02 0.992E+01 -.531E+02 -.246E+02 -.116E+02 0.595E+02 0.297E+02 0.175E+01 -.637E+01 -.509E+01 -.134E-03 -.170E-03 0.134E-03 0.155E+01 0.121E+02 0.174E+03 0.195E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.452E+01 -.322E-03 0.449E-03 0.247E-02 0.992E+01 -.531E+02 -.246E+02 -.116E+02 0.595E+02 0.297E+02 0.175E+01 -.637E+01 -.509E+01 -.134E-03 -.170E-03 0.134E-03 0.155E+01 0.121E+02 0.174E+03 0.195E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.452E+01 -.322E-03 0.449E-03 0.247E-02 -.497E+02 0.310E+02 -.397E+01 0.559E+02 -.354E+02 0.724E+01 -.617E+01 0.443E+01 -.325E+01 -.130E-04 -.289E-03 0.346E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.539E+01 -.507E+01 0.222E+01 0.147E-04 0.551E-04 0.187E-02 -.497E+02 0.310E+02 -.397E+01 0.559E+02 -.354E+02 0.724E+01 -.617E+01 0.443E+01 -.325E+01 -.130E-04 -.289E-03 0.346E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.539E+01 -.507E+01 0.222E+01 0.147E-04 0.551E-04 0.187E-02 0.563E+02 0.509E+02 0.569E+02 -.623E+02 -.559E+02 -.598E+02 0.603E+01 0.501E+01 0.285E+01 0.487E-03 0.567E-03 0.890E-03 -.347E+02 -.243E+02 0.114E+03 0.408E+02 0.281E+02 -.113E+03 -.607E+01 -.388E+01 -.275E+00 0.558E-03 0.368E-03 0.154E-02 0.563E+02 0.509E+02 0.569E+02 -.623E+02 -.559E+02 -.598E+02 0.603E+01 0.501E+01 0.285E+01 0.487E-03 0.567E-03 0.890E-03 -.347E+02 -.243E+02 0.114E+03 0.408E+02 0.281E+02 -.113E+03 -.607E+01 -.388E+01 -.275E+00 0.558E-03 0.368E-03 0.154E-02 0.253E+02 -.581E+02 0.222E+02 -.282E+02 0.654E+02 -.228E+02 0.291E+01 -.732E+01 0.598E+00 0.227E-03 -.472E-03 0.643E-03 -.905E+01 0.223E+02 0.190E+03 0.966E+01 -.278E+02 -.195E+03 -.607E+00 0.547E+01 0.477E+01 -.183E-04 -.919E-03 0.106E-02 0.253E+02 -.581E+02 0.222E+02 -.282E+02 0.654E+02 -.228E+02 0.291E+01 -.732E+01 0.598E+00 0.227E-03 -.472E-03 0.643E-03 -.905E+01 0.223E+02 0.190E+03 0.966E+01 -.278E+02 -.195E+03 -.607E+00 0.547E+01 0.477E+01 -.183E-04 -.919E-03 0.106E-02 -.681E+02 -.196E+02 0.738E+02 0.753E+02 0.210E+02 -.769E+02 -.724E+01 -.145E+01 0.308E+01 -.165E-03 -.153E-04 0.992E-03 0.941E+00 -.219E+01 0.162E+03 -.429E+01 0.272E+01 -.167E+03 0.337E+01 -.512E+00 0.469E+01 -.448E-03 0.609E-04 0.117E-02 -.681E+02 -.196E+02 0.738E+02 0.753E+02 0.210E+02 -.769E+02 -.724E+01 -.145E+01 0.308E+01 -.165E-03 -.153E-04 0.992E-03 0.941E+00 -.219E+01 0.162E+03 -.429E+01 0.272E+01 -.167E+03 0.337E+01 -.512E+00 0.469E+01 -.448E-03 0.609E-04 0.117E-02 0.296E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.215E+01 0.381E+01 0.385E+01 -.974E-04 0.848E-04 0.103E-02 -.600E+02 -.337E+02 0.115E+03 0.669E+02 0.376E+02 -.116E+03 -.685E+01 -.395E+01 0.164E+01 -.282E-03 0.153E-04 0.136E-02 0.296E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.215E+01 0.381E+01 0.385E+01 -.974E-04 0.848E-04 0.103E-02 -.600E+02 -.337E+02 0.115E+03 0.669E+02 0.376E+02 -.116E+03 -.685E+01 -.395E+01 0.164E+01 -.282E-03 0.153E-04 0.136E-02 0.328E+01 -.207E+02 -.403E+02 -.447E+01 0.250E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 0.116E-03 -.360E-03 -.163E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.323E+00 0.721E+01 0.244E+01 0.687E-04 0.189E-03 -.481E-03 0.328E+01 -.207E+02 -.403E+02 -.447E+01 0.250E+02 0.346E+02 0.121E+01 -.424E+01 0.569E+01 0.116E-03 -.360E-03 -.163E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.323E+00 0.721E+01 0.244E+01 0.687E-04 0.189E-03 -.481E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.617E+01 0.398E+01 0.143E+01 -.251E-03 0.245E-03 -.551E-03 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.125E-03 -.126E-03 -.380E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.617E+01 0.398E+01 0.143E+01 -.251E-03 0.245E-03 -.551E-03 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.125E-03 -.126E-03 -.380E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 -.218E-03 -.141E-03 -.677E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.240E+01 0.313E+01 0.185E-03 -.613E-04 -.466E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.156E+01 -.218E-03 -.141E-03 -.677E-03 0.526E+02 -.182E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.240E+01 0.313E+01 0.185E-03 -.613E-04 -.466E-03 -.335E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.814E-04 0.552E-03 -.120E-02 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.359E-01 0.744E+01 0.213E+01 0.269E-04 0.200E-05 -.609E-03 -.335E+01 -.137E+02 -.485E+02 0.446E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.522E+01 0.814E-04 0.552E-03 -.120E-02 -.127E+02 0.653E+02 -.152E+03 0.127E+02 -.727E+02 0.150E+03 -.359E-01 0.744E+01 0.213E+01 0.269E-04 0.200E-05 -.609E-03 0.593E+02 -.555E+02 -.209E+03 -.653E+02 0.611E+02 0.211E+03 0.602E+01 -.555E+01 -.207E+01 -.269E-04 -.118E-03 -.406E-03 0.385E+02 0.109E+02 -.362E+01 -.451E+02 -.126E+02 -.435E+00 0.663E+01 0.162E+01 0.403E+01 0.340E-03 0.101E-03 -.322E-03 0.593E+02 -.555E+02 -.209E+03 -.653E+02 0.611E+02 0.211E+03 0.602E+01 -.555E+01 -.207E+01 -.269E-04 -.118E-03 -.406E-03 0.385E+02 0.109E+02 -.362E+01 -.451E+02 -.126E+02 -.435E+00 0.663E+01 0.162E+01 0.403E+01 0.340E-03 0.101E-03 -.322E-03 -.955E+01 0.531E+02 -.246E+03 0.105E+02 -.588E+02 0.252E+03 -.966E+00 0.574E+01 -.613E+01 0.272E-03 -.112E-03 -.611E-03 -.333E+02 0.223E+02 -.620E+01 0.396E+02 -.250E+02 0.231E+01 -.634E+01 0.271E+01 0.386E+01 0.253E-03 -.112E-03 -.338E-03 -.955E+01 0.531E+02 -.246E+03 0.105E+02 -.588E+02 0.252E+03 -.966E+00 0.574E+01 -.613E+01 0.272E-03 -.112E-03 -.611E-03 -.333E+02 0.223E+02 -.620E+01 0.396E+02 -.250E+02 0.231E+01 -.634E+01 0.271E+01 0.386E+01 0.253E-03 -.112E-03 -.338E-03 ----------------------------------------------------------------------------------------------- -.121E+01 0.369E+02 0.152E+03 0.142E-13 -.156E-12 0.374E-11 0.120E+01 -.369E+02 -.152E+03 0.246E-02 0.417E-02 0.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21773 -0.12329 15.13685 -0.005132 -0.012943 0.008218 3.38751 4.82701 15.13685 -0.005132 -0.012943 0.008218 6.94600 9.14019 21.22652 -0.001277 -0.021894 -0.008765 3.34076 4.18989 21.22652 -0.001277 -0.021894 -0.008765 3.24861 8.19490 19.00945 -0.020778 -0.003522 -0.015288 3.82200 1.51150 12.62541 0.011693 0.026850 -0.015476 6.85385 3.24461 19.00945 -0.020778 -0.003522 -0.015288 0.21677 6.46179 12.62541 0.011693 0.026850 -0.015476 0.88791 2.45579 18.78728 -0.009676 0.020659 0.008612 6.32910 7.39821 12.30627 -0.017781 -0.001104 -0.003600 4.49315 7.40608 18.78728 -0.009676 0.020659 0.008612 2.72386 2.44791 12.30627 -0.017781 -0.001104 -0.003600 3.32839 8.74465 20.48015 0.022038 -0.008075 -0.003317 3.90585 0.35439 11.76946 0.001701 -0.009044 0.011847 6.93362 3.79435 20.48015 0.022038 -0.008075 -0.003317 0.30062 5.30469 11.76946 0.001701 -0.009044 0.011847 3.11432 9.34073 18.13905 0.016776 -0.001786 0.000989 3.57898 0.99413 14.09653 -0.007014 -0.023325 0.004127 6.71956 4.39043 18.13905 0.016776 -0.001786 0.000989 -0.02626 5.94442 14.09653 -0.007014 -0.023325 0.004127 2.08640 7.27696 18.95495 -0.022834 -0.012797 -0.006056 5.12264 2.27963 12.70017 0.030428 -0.001734 0.007906 5.69163 2.32666 18.95495 -0.022834 -0.012797 -0.006056 1.51740 7.22993 12.70017 0.030428 -0.001734 0.007906 1.12984 0.60844 16.57289 0.000094 -0.001030 -0.000523 5.43199 8.79235 14.20828 0.008861 -0.000859 -0.000835 4.73507 5.55874 16.57289 0.000094 -0.001030 -0.000523 1.82676 3.84206 14.20828 0.008861 -0.000859 -0.000835 1.85199 5.16554 16.63421 0.006833 0.007712 0.001985 4.90134 4.59675 13.88895 0.000750 0.007189 -0.003178 5.45723 0.21524 16.63421 0.006833 0.007712 0.001985 1.29611 9.54705 13.88895 0.000750 0.007189 -0.003178 0.53082 7.70786 15.88266 0.010811 0.016579 0.006602 6.71426 1.88804 14.63964 -0.003039 -0.013646 -0.013901 4.13605 2.75756 15.88266 0.010811 0.016579 0.006602 3.10903 6.83833 14.63964 -0.003039 -0.013646 -0.013901 1.27379 0.59029 20.65637 -0.024361 -0.028147 -0.022234 1.25130 7.88531 21.99645 -0.000024 0.008606 -0.003170 4.87902 5.54058 20.65637 -0.024361 -0.028147 -0.022234 4.85653 2.93501 21.99645 -0.000024 0.008606 -0.003170 1.76553 5.50659 20.77434 0.009226 -0.016777 -0.003491 1.84219 2.91290 21.98036 -0.016298 0.009572 -0.000387 5.37077 0.55629 20.77434 0.009226 -0.016777 -0.003491 5.44742 7.86320 21.98036 -0.016298 0.009572 -0.000387 3.43701 5.11382 23.15617 -0.001678 0.007010 -0.005022 3.30720 3.37987 19.39721 -0.003897 0.006974 -0.003927 7.04225 0.16352 23.15617 -0.001678 0.007010 -0.005022 6.91244 8.33016 19.39721 -0.003897 0.006974 -0.003927 0.93802 1.34234 17.18323 0.000746 0.001033 0.000141 5.76019 8.25993 13.37115 0.014396 -0.010392 0.004456 4.54326 6.29264 17.18323 0.000746 0.001033 0.000141 2.15496 3.30963 13.37115 0.014396 -0.010392 0.004456 1.85697 0.09668 16.97723 -0.005613 0.004668 0.001658 4.74602 9.44626 13.91334 -0.007460 0.003926 0.000505 5.46220 5.04698 16.97723 -0.005613 0.004668 0.001658 1.14078 4.49597 13.91334 -0.007460 0.003926 0.000505 1.13497 4.59561 16.29803 0.000520 -0.007280 -0.001575 5.75131 5.12599 13.91966 0.009376 0.003302 0.003237 4.74021 9.54590 16.29803 0.000520 -0.007280 -0.001575 2.14608 0.17570 13.91966 0.009376 0.003302 0.003237 1.47223 6.07482 16.54838 0.008811 -0.012663 0.001279 4.99871 3.83773 13.24198 -0.003348 -0.010936 -0.000914 5.07747 1.12453 16.54838 0.008811 -0.012663 0.001279 1.39348 8.78803 13.24198 -0.003348 -0.010936 -0.000914 1.42287 7.88160 15.49986 0.002242 -0.002252 0.003085 6.11097 1.99170 13.79768 0.001124 0.016058 0.008332 5.02810 2.93130 15.49986 0.002242 -0.002252 0.003085 2.50573 6.94200 13.79768 0.001124 0.016058 0.008332 0.17639 7.02679 15.17621 -0.003916 0.000306 -0.002665 0.33494 2.36911 14.42898 0.003068 0.006149 0.001609 3.78163 2.07650 15.17621 -0.003916 0.000306 -0.002665 3.94017 7.31940 14.42898 0.003068 0.006149 0.001609 1.11280 1.18029 19.85682 0.007068 0.005306 0.005731 1.21742 6.94773 21.66614 -0.006477 -0.000313 -0.007923 4.71803 6.13058 19.85682 0.007068 0.005306 0.005731 4.82266 1.99743 21.66614 -0.006477 -0.000313 -0.007923 2.09268 0.05938 20.45298 -0.004709 0.009829 0.014753 2.09090 8.20197 21.55789 0.002923 -0.004485 0.010308 5.69792 5.00967 20.45298 -0.004709 0.009829 0.014753 5.69613 3.25167 21.55789 0.002923 -0.004485 0.010308 0.95703 4.96127 20.55177 -0.003151 0.003923 0.002981 0.99417 3.21762 21.56147 0.000804 -0.000461 0.004666 4.56226 0.01098 20.55177 -0.003151 0.003923 0.002981 4.59941 8.16792 21.56147 0.000804 -0.000461 0.004666 1.93474 6.10152 19.96129 -0.002981 0.011743 -0.001848 1.84247 1.96361 21.69278 0.012517 0.001583 0.000522 5.53997 1.15123 19.96129 -0.002981 0.011743 -0.001848 5.44771 6.91390 21.69278 0.012517 0.001583 0.000522 2.73565 5.73531 23.41610 -0.002542 0.007844 0.003129 2.48658 3.16993 18.89165 0.000250 0.009040 0.012398 6.34089 0.78502 23.41610 -0.002542 0.007844 0.003129 6.09181 8.12022 18.89165 0.000250 0.009040 0.012398 -0.08120 -0.48538 23.87551 -0.018861 0.008145 -0.003661 0.48898 7.98568 18.91080 0.009794 0.001459 -0.001319 3.52404 4.46491 23.87551 -0.018861 0.008145 -0.003661 4.09421 3.03538 18.91080 0.009794 0.001459 -0.001319 ----------------------------------------------------------------------------------- total drift: -0.013329 0.001836 0.004919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7821784317 eV energy without entropy= -504.7821784311 energy(sigma->0) = -504.78217843 d Force = 0.5060437E-03[ 0.354E-03, 0.659E-03] d Energy = 0.5257675E-03-0.197E-04 d Force =-0.5498387E+01[-0.550E+01,-0.550E+01] d Ewald =-0.5498387E+01-0.141E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000526 1 .order -0.000506 -0.000659 -0.000354 (g-gl).g = 0.264E-02 g.g = 0.262E-02 gl.gl = 0.446E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.635E-04 gamma = 0.59129 trial = 0.24747 opt step = 0.53429 (harmonic = 0.53429) maximal distance =0.00305139 next E = -504.782364 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1132455E-03 (-0.1809089E-01) number of electron 320.0000004 magnetization augmentation part 24.2944013 magnetization free energy = -0.499468705647E+03 energy without entropy= -0.499468705646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3665850E-03 (-0.4339223E-03) number of electron 320.0000004 magnetization augmentation part 24.2938732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 0.9991 free energy = -0.499469072232E+03 energy without entropy= -0.499469072231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3106031E-04 (-0.1201619E-04) number of electron 320.0000004 magnetization augmentation part 24.2941966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 0.9883 1.7301 free energy = -0.499469041171E+03 energy without entropy= -0.499469041170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7055951E-05 (-0.7340240E-05) number of electron 320.0000004 magnetization augmentation part 24.2941966 magnetization free energy = -0.499469034115E+03 energy without entropy= -0.499469034114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6509 2 -41.6509 3 -44.6140 4 -44.6140 5-100.0767 6 -96.0249 7-100.0767 8 -96.0249 9 -79.8493 10 -75.6889 11 -79.8493 12 -75.6889 13 -80.1763 14 -75.2879 15 -80.1763 16 -75.2879 17 -79.4105 18 -76.1869 19 -79.4105 20 -76.1869 21 -79.7552 22 -75.9253 23 -79.7552 24 -75.9253 25 -78.5593 26 -77.0942 27 -78.5593 28 -77.0942 29 -78.4152 30 -76.6630 31 -78.4152 32 -76.6630 33 -77.5523 34 -77.2991 35 -77.5523 36 -77.2991 37 -80.7534 38 -80.7302 39 -80.7534 40 -80.7302 41 -80.7052 42 -80.5437 43 -80.7052 44 -80.5437 45 -81.6566 46 -79.8965 47 -81.6566 48 -79.8965 49 -42.4887 50 -39.3824 51 -42.4887 52 -39.3824 53 -42.3377 54 -40.5230 55 -42.3377 56 -40.5230 57 -42.2956 58 -39.8571 59 -42.2956 60 -39.8571 61 -41.8605 62 -39.7642 63 -41.8605 64 -39.7642 65 -41.3787 66 -39.7138 67 -41.3787 68 -39.7138 69 -40.0292 70 -41.0233 71 -40.0292 72 -41.0233 73 -43.7547 74 -44.1724 75 -43.7547 76 -44.1724 77 -44.1069 78 -44.1203 79 -44.1069 80 -44.1203 81 -44.0256 82 -44.0881 83 -44.0256 84 -44.0881 85 -43.4493 86 -44.0057 87 -43.4493 88 -44.0057 89 -45.5159 90 -43.2853 91 -45.5159 92 -43.2853 93 -45.4763 94 -43.2436 95 -45.4763 96 -43.2436 E-fermi : -1.7080 XC(G=0): -4.2457 alpha+bet : -3.1374 Fermi energy: -1.7079967340 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5267 2.00000 2 -28.5087 2.00000 3 -26.3587 2.00000 4 -26.3496 2.00000 5 -25.7168 2.00000 6 -25.6212 2.00000 7 -25.5217 2.00000 8 -25.4381 2.00000 9 -25.4063 2.00000 10 -25.1789 2.00000 11 -25.0534 2.00000 12 -25.0071 2.00000 13 -24.6206 2.00000 14 -24.6128 2.00000 15 -24.4422 2.00000 16 -24.4200 2.00000 17 -24.3848 2.00000 18 -24.3666 2.00000 19 -24.3250 2.00000 20 -24.3117 2.00000 21 -24.1430 2.00000 22 -24.0381 2.00000 23 -23.3196 2.00000 24 -23.2957 2.00000 25 -23.1449 2.00000 26 -23.1433 2.00000 27 -22.1757 2.00000 28 -22.1754 2.00000 29 -21.8368 2.00000 30 -21.8286 2.00000 31 -21.6296 2.00000 32 -21.5457 2.00000 33 -21.3190 2.00000 34 -21.2087 2.00000 35 -20.3700 2.00000 36 -20.3051 2.00000 37 -20.2817 2.00000 38 -20.2535 2.00000 39 -20.1195 2.00000 40 -20.0454 2.00000 41 -14.8379 2.00000 42 -14.4409 2.00000 43 -14.2250 2.00000 44 -14.2026 2.00000 45 -13.8557 2.00000 46 -13.7303 2.00000 47 -13.4618 2.00000 48 -13.1251 2.00000 49 -12.9532 2.00000 50 -12.8373 2.00000 51 -12.8248 2.00000 52 -12.8005 2.00000 53 -12.5905 2.00000 54 -12.5581 2.00000 55 -12.0657 2.00000 56 -11.8579 2.00000 57 -11.7685 2.00000 58 -11.6351 2.00000 59 -11.5794 2.00000 60 -11.3344 2.00000 61 -11.3040 2.00000 62 -11.2212 2.00000 63 -11.0273 2.00000 64 -10.8462 2.00000 65 -10.8155 2.00000 66 -10.7248 2.00000 67 -10.6936 2.00000 68 -10.6890 2.00000 69 -10.5874 2.00000 70 -10.4651 2.00000 71 -10.3983 2.00000 72 -10.2230 2.00000 73 -10.1603 2.00000 74 -10.0581 2.00000 75 -10.0317 2.00000 76 -10.0209 2.00000 77 -9.9822 2.00000 78 -9.7867 2.00000 79 -9.7585 2.00000 80 -9.7452 2.00000 81 -9.7416 2.00000 82 -9.6222 2.00000 83 -9.5999 2.00000 84 -9.4932 2.00000 85 -9.1797 2.00000 86 -8.8811 2.00000 87 -8.7234 2.00000 88 -8.6901 2.00000 89 -8.5044 2.00000 90 -8.4894 2.00000 91 -8.4845 2.00000 92 -8.3590 2.00000 93 -8.3481 2.00000 94 -8.3152 2.00000 95 -8.2103 2.00000 96 -8.1585 2.00000 97 -8.0911 2.00000 98 -8.0842 2.00000 99 -7.9689 2.00000 100 -7.9678 2.00000 101 -7.9029 2.00000 102 -7.8945 2.00000 103 -7.8894 2.00000 104 -7.8418 2.00000 105 -7.8134 2.00000 106 -7.8094 2.00000 107 -7.7482 2.00000 108 -7.7404 2.00000 109 -7.7197 2.00000 110 -7.5111 2.00000 111 -7.5104 2.00000 112 -7.4761 2.00000 113 -7.4390 2.00000 114 -7.3185 2.00000 115 -7.1371 2.00000 116 -6.9412 2.00000 117 -6.8071 2.00000 118 -6.7797 2.00000 119 -6.7606 2.00000 120 -6.7226 2.00000 121 -6.7086 2.00000 122 -6.6764 2.00000 123 -6.4970 2.00000 124 -6.4864 2.00000 125 -6.3374 2.00000 126 -6.3258 2.00000 127 -6.2319 2.00000 128 -6.2264 2.00000 129 -6.1772 2.00000 130 -6.0544 2.00000 131 -6.0367 2.00000 132 -5.9761 2.00000 133 -5.3903 2.00000 134 -5.3200 2.00000 135 -5.3180 2.00000 136 -5.2060 2.00000 137 -5.0354 2.00000 138 -4.9717 2.00000 139 -4.8500 2.00000 140 -4.7728 2.00000 141 -4.5137 2.00000 142 -4.4885 2.00000 143 -4.4331 2.00000 144 -4.2907 2.00000 145 -4.2722 2.00000 146 -4.1591 2.00000 147 -3.9265 2.00000 148 -3.9057 2.00000 149 -3.8045 2.00000 150 -3.7996 2.00000 151 -3.6959 2.00000 152 -3.6794 2.00000 153 -3.5723 2.00000 154 -3.4379 2.00000 155 -2.4617 2.00000 156 -2.3992 2.00000 157 -2.2447 2.00000 158 -2.1424 2.00000 159 -1.9372 2.00000 160 -1.9118 2.00000 161 -1.5072 0.00000 162 -0.2964 0.00000 163 -0.0003 0.00000 164 0.3638 0.00000 165 1.0441 0.00000 166 1.2542 0.00000 167 1.5162 0.00000 168 1.8510 0.00000 169 1.9681 0.00000 170 1.9755 0.00000 171 1.9920 0.00000 172 2.2363 0.00000 173 2.4622 0.00000 174 2.5097 0.00000 175 2.6884 0.00000 176 2.7667 0.00000 177 2.8627 0.00000 178 2.9537 0.00000 179 2.9904 0.00000 180 3.0158 0.00000 181 3.0187 0.00000 182 3.1648 0.00000 183 3.2014 0.00000 184 3.2802 0.00000 185 3.3766 0.00000 186 3.4815 0.00000 187 3.5451 0.00000 188 3.7306 0.00000 189 3.7573 0.00000 190 3.7925 0.00000 191 3.8055 0.00000 192 3.9449 0.00000 193 4.1202 0.00000 194 4.1352 0.00000 195 4.1541 0.00000 196 4.2124 0.00000 197 4.2840 0.00000 198 4.4567 0.00000 199 4.4894 0.00000 200 4.6279 0.00000 201 4.7101 0.00000 202 4.9424 0.00000 203 4.9828 0.00000 204 5.0325 0.00000 205 5.1728 0.00000 206 5.2360 0.00000 207 5.2636 0.00000 208 5.2889 0.00000 209 5.3136 0.00000 210 5.3486 0.00000 211 5.4625 0.00000 212 5.5022 0.00000 213 5.5504 0.00000 214 5.5816 0.00000 215 5.6383 0.00000 216 5.6385 0.00000 217 5.7310 0.00000 218 5.7822 0.00000 219 5.8183 0.00000 220 5.8733 0.00000 221 5.8919 0.00000 222 5.9562 0.00000 223 5.9649 0.00000 224 6.0614 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5201 2.00000 2 -28.5111 2.00000 3 -26.3560 2.00000 4 -26.3515 2.00000 5 -25.6983 2.00000 6 -25.6527 2.00000 7 -25.4969 2.00000 8 -25.4570 2.00000 9 -25.3607 2.00000 10 -25.2476 2.00000 11 -25.0466 2.00000 12 -25.0244 2.00000 13 -24.6740 2.00000 14 -24.6618 2.00000 15 -24.4365 2.00000 16 -24.4341 2.00000 17 -24.4248 2.00000 18 -24.4202 2.00000 19 -24.2119 2.00000 20 -24.1803 2.00000 21 -24.1197 2.00000 22 -24.0420 2.00000 23 -23.3148 2.00000 24 -23.3027 2.00000 25 -23.1447 2.00000 26 -23.1439 2.00000 27 -22.1727 2.00000 28 -22.1722 2.00000 29 -21.8646 2.00000 30 -21.8635 2.00000 31 -21.5851 2.00000 32 -21.5427 2.00000 33 -21.2830 2.00000 34 -21.2310 2.00000 35 -20.3514 2.00000 36 -20.3130 2.00000 37 -20.2859 2.00000 38 -20.2777 2.00000 39 -20.0949 2.00000 40 -20.0579 2.00000 41 -14.8112 2.00000 42 -14.6344 2.00000 43 -14.2198 2.00000 44 -14.2081 2.00000 45 -13.8607 2.00000 46 -13.7824 2.00000 47 -13.3176 2.00000 48 -13.2581 2.00000 49 -13.0766 2.00000 50 -13.0171 2.00000 51 -12.7715 2.00000 52 -12.7414 2.00000 53 -12.5639 2.00000 54 -12.4994 2.00000 55 -11.9800 2.00000 56 -11.9297 2.00000 57 -11.5980 2.00000 58 -11.5232 2.00000 59 -11.4845 2.00000 60 -11.2842 2.00000 61 -11.2548 2.00000 62 -11.2263 2.00000 63 -10.9769 2.00000 64 -10.8637 2.00000 65 -10.8174 2.00000 66 -10.7698 2.00000 67 -10.7293 2.00000 68 -10.6431 2.00000 69 -10.5721 2.00000 70 -10.4776 2.00000 71 -10.2843 2.00000 72 -10.2094 2.00000 73 -10.1088 2.00000 74 -10.0676 2.00000 75 -10.0327 2.00000 76 -9.9994 2.00000 77 -9.9713 2.00000 78 -9.9650 2.00000 79 -9.7801 2.00000 80 -9.7626 2.00000 81 -9.6914 2.00000 82 -9.5824 2.00000 83 -9.5665 2.00000 84 -9.4665 2.00000 85 -9.1283 2.00000 86 -8.8854 2.00000 87 -8.8097 2.00000 88 -8.7090 2.00000 89 -8.5724 2.00000 90 -8.5489 2.00000 91 -8.3940 2.00000 92 -8.3650 2.00000 93 -8.3158 2.00000 94 -8.2818 2.00000 95 -8.2049 2.00000 96 -8.1264 2.00000 97 -8.0968 2.00000 98 -8.0878 2.00000 99 -8.0539 2.00000 100 -8.0312 2.00000 101 -8.0062 2.00000 102 -7.9695 2.00000 103 -7.9311 2.00000 104 -7.8252 2.00000 105 -7.8093 2.00000 106 -7.7557 2.00000 107 -7.7401 2.00000 108 -7.6994 2.00000 109 -7.6509 2.00000 110 -7.5353 2.00000 111 -7.4891 2.00000 112 -7.4860 2.00000 113 -7.4509 2.00000 114 -7.4370 2.00000 115 -7.0750 2.00000 116 -7.0329 2.00000 117 -6.8313 2.00000 118 -6.8181 2.00000 119 -6.7307 2.00000 120 -6.7124 2.00000 121 -6.6818 2.00000 122 -6.6364 2.00000 123 -6.4207 2.00000 124 -6.4126 2.00000 125 -6.3455 2.00000 126 -6.3323 2.00000 127 -6.2888 2.00000 128 -6.2008 2.00000 129 -6.1767 2.00000 130 -6.1664 2.00000 131 -6.0912 2.00000 132 -6.0686 2.00000 133 -5.3941 2.00000 134 -5.3621 2.00000 135 -5.3039 2.00000 136 -5.2180 2.00000 137 -5.0108 2.00000 138 -4.9742 2.00000 139 -4.8342 2.00000 140 -4.8030 2.00000 141 -4.5066 2.00000 142 -4.5059 2.00000 143 -4.3737 2.00000 144 -4.3167 2.00000 145 -4.2775 2.00000 146 -4.2346 2.00000 147 -3.9422 2.00000 148 -3.9339 2.00000 149 -3.7830 2.00000 150 -3.7689 2.00000 151 -3.6998 2.00000 152 -3.6987 2.00000 153 -3.5284 2.00000 154 -3.4615 2.00000 155 -2.4326 2.00000 156 -2.4029 2.00000 157 -2.2156 2.00000 158 -2.1651 2.00000 159 -1.9379 2.00000 160 -1.9259 2.00000 161 -1.1604 0.00000 162 -0.4508 0.00000 163 0.3468 0.00000 164 0.4464 0.00000 165 0.7595 0.00000 166 1.1672 0.00000 167 1.5133 0.00000 168 1.6320 0.00000 169 1.8057 0.00000 170 1.8653 0.00000 171 2.1877 0.00000 172 2.3547 0.00000 173 2.4643 0.00000 174 2.4869 0.00000 175 2.5954 0.00000 176 2.7296 0.00000 177 2.7794 0.00000 178 2.9172 0.00000 179 3.0790 0.00000 180 3.0878 0.00000 181 3.1366 0.00000 182 3.1618 0.00000 183 3.3043 0.00000 184 3.3747 0.00000 185 3.3860 0.00000 186 3.4695 0.00000 187 3.5330 0.00000 188 3.7008 0.00000 189 3.7809 0.00000 190 3.8252 0.00000 191 3.8909 0.00000 192 4.0454 0.00000 193 4.1920 0.00000 194 4.2196 0.00000 195 4.2777 0.00000 196 4.3683 0.00000 197 4.4518 0.00000 198 4.5179 0.00000 199 4.6057 0.00000 200 4.6428 0.00000 201 4.7959 0.00000 202 4.8151 0.00000 203 4.8817 0.00000 204 4.9844 0.00000 205 5.0182 0.00000 206 5.1143 0.00000 207 5.1161 0.00000 208 5.2177 0.00000 209 5.2854 0.00000 210 5.4027 0.00000 211 5.4236 0.00000 212 5.4912 0.00000 213 5.5283 0.00000 214 5.5483 0.00000 215 5.6218 0.00000 216 5.6384 0.00000 217 5.7460 0.00000 218 5.7866 0.00000 219 5.8022 0.00000 220 5.8412 0.00000 221 5.9081 0.00000 222 5.9336 0.00000 223 6.0150 0.00000 224 6.0264 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5178 2.00000 2 -28.5178 2.00000 3 -26.3541 2.00000 4 -26.3541 2.00000 5 -25.6634 2.00000 6 -25.6634 2.00000 7 -25.5359 2.00000 8 -25.5359 2.00000 9 -25.2115 2.00000 10 -25.2115 2.00000 11 -25.0664 2.00000 12 -25.0664 2.00000 13 -24.6150 2.00000 14 -24.6150 2.00000 15 -24.4312 2.00000 16 -24.4312 2.00000 17 -24.3752 2.00000 18 -24.3752 2.00000 19 -24.3192 2.00000 20 -24.3192 2.00000 21 -24.0859 2.00000 22 -24.0859 2.00000 23 -23.3081 2.00000 24 -23.3081 2.00000 25 -23.1443 2.00000 26 -23.1443 2.00000 27 -22.1756 2.00000 28 -22.1756 2.00000 29 -21.8341 2.00000 30 -21.8341 2.00000 31 -21.5854 2.00000 32 -21.5854 2.00000 33 -21.2683 2.00000 34 -21.2683 2.00000 35 -20.3332 2.00000 36 -20.3332 2.00000 37 -20.2668 2.00000 38 -20.2668 2.00000 39 -20.0839 2.00000 40 -20.0839 2.00000 41 -14.6918 2.00000 42 -14.6918 2.00000 43 -14.2143 2.00000 44 -14.2143 2.00000 45 -13.6202 2.00000 46 -13.6202 2.00000 47 -13.4279 2.00000 48 -13.4279 2.00000 49 -12.8999 2.00000 50 -12.8999 2.00000 51 -12.8117 2.00000 52 -12.8117 2.00000 53 -12.6147 2.00000 54 -12.6147 2.00000 55 -11.9107 2.00000 56 -11.9107 2.00000 57 -11.6442 2.00000 58 -11.6442 2.00000 59 -11.4840 2.00000 60 -11.4840 2.00000 61 -11.2864 2.00000 62 -11.2864 2.00000 63 -10.9133 2.00000 64 -10.9133 2.00000 65 -10.7725 2.00000 66 -10.7725 2.00000 67 -10.7478 2.00000 68 -10.7478 2.00000 69 -10.5692 2.00000 70 -10.5692 2.00000 71 -10.2825 2.00000 72 -10.2825 2.00000 73 -10.0823 2.00000 74 -10.0823 2.00000 75 -10.0278 2.00000 76 -10.0278 2.00000 77 -9.8314 2.00000 78 -9.8314 2.00000 79 -9.7324 2.00000 80 -9.7324 2.00000 81 -9.7099 2.00000 82 -9.7099 2.00000 83 -9.5820 2.00000 84 -9.5820 2.00000 85 -8.9984 2.00000 86 -8.9984 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5132 2.00000 90 -8.5132 2.00000 91 -8.4463 2.00000 92 -8.4463 2.00000 93 -8.3256 2.00000 94 -8.3256 2.00000 95 -8.1516 2.00000 96 -8.1516 2.00000 97 -8.0890 2.00000 98 -8.0890 2.00000 99 -8.0137 2.00000 100 -8.0137 2.00000 101 -7.9464 2.00000 102 -7.9464 2.00000 103 -7.8431 2.00000 104 -7.8431 2.00000 105 -7.7555 2.00000 106 -7.7555 2.00000 107 -7.7287 2.00000 108 -7.7287 2.00000 109 -7.5673 2.00000 110 -7.5673 2.00000 111 -7.4695 2.00000 112 -7.4695 2.00000 113 -7.4469 2.00000 114 -7.4469 2.00000 115 -7.0884 2.00000 116 -7.0884 2.00000 117 -6.8781 2.00000 118 -6.8781 2.00000 119 -6.7075 2.00000 120 -6.7075 2.00000 121 -6.6771 2.00000 122 -6.6771 2.00000 123 -6.4442 2.00000 124 -6.4442 2.00000 125 -6.3071 2.00000 126 -6.3071 2.00000 127 -6.2055 2.00000 128 -6.2055 2.00000 129 -6.1577 2.00000 130 -6.1577 2.00000 131 -6.0127 2.00000 132 -6.0127 2.00000 133 -5.3333 2.00000 134 -5.3333 2.00000 135 -5.2530 2.00000 136 -5.2530 2.00000 137 -5.0184 2.00000 138 -5.0184 2.00000 139 -4.8042 2.00000 140 -4.8042 2.00000 141 -4.4901 2.00000 142 -4.4901 2.00000 143 -4.3369 2.00000 144 -4.3369 2.00000 145 -4.2646 2.00000 146 -4.2646 2.00000 147 -3.9321 2.00000 148 -3.9321 2.00000 149 -3.7685 2.00000 150 -3.7685 2.00000 151 -3.7193 2.00000 152 -3.7193 2.00000 153 -3.4977 2.00000 154 -3.4977 2.00000 155 -2.4222 2.00000 156 -2.4222 2.00000 157 -2.1933 2.00000 158 -2.1933 2.00000 159 -1.9301 2.00000 160 -1.9301 2.00000 161 -1.0856 0.00000 162 -1.0856 0.00000 163 0.4130 0.00000 164 0.4130 0.00000 165 1.2317 0.00000 166 1.2317 0.00000 167 1.5815 0.00000 168 1.5815 0.00000 169 1.9011 0.00000 170 1.9011 0.00000 171 2.1679 0.00000 172 2.1679 0.00000 173 2.4799 0.00000 174 2.4799 0.00000 175 2.6515 0.00000 176 2.6515 0.00000 177 2.9038 0.00000 178 2.9038 0.00000 179 3.0171 0.00000 180 3.0171 0.00000 181 3.1140 0.00000 182 3.1140 0.00000 183 3.2330 0.00000 184 3.2330 0.00000 185 3.4245 0.00000 186 3.4245 0.00000 187 3.5868 0.00000 188 3.5868 0.00000 189 3.7258 0.00000 190 3.7258 0.00000 191 3.9352 0.00000 192 3.9352 0.00000 193 4.2796 0.00000 194 4.2796 0.00000 195 4.3917 0.00000 196 4.3917 0.00000 197 4.4930 0.00000 198 4.4930 0.00000 199 4.6082 0.00000 200 4.6082 0.00000 201 4.7747 0.00000 202 4.7747 0.00000 203 4.9490 0.00000 204 4.9490 0.00000 205 4.9984 0.00000 206 4.9984 0.00000 207 5.1939 0.00000 208 5.1939 0.00000 209 5.2192 0.00000 210 5.2192 0.00000 211 5.4463 0.00000 212 5.4463 0.00000 213 5.5359 0.00000 214 5.5359 0.00000 215 5.6193 0.00000 216 5.6193 0.00000 217 5.6955 0.00000 218 5.6955 0.00000 219 5.8257 0.00000 220 5.8257 0.00000 221 5.9097 0.00000 222 5.9097 0.00000 223 5.9650 0.00000 224 5.9650 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.5154 2.00000 3 -26.3548 2.00000 4 -26.3525 2.00000 5 -25.6589 2.00000 6 -25.6429 2.00000 7 -25.5604 2.00000 8 -25.5508 2.00000 9 -25.2107 2.00000 10 -25.1874 2.00000 11 -25.0894 2.00000 12 -25.0783 2.00000 13 -24.6781 2.00000 14 -24.6763 2.00000 15 -24.4321 2.00000 16 -24.4309 2.00000 17 -24.4290 2.00000 18 -24.4186 2.00000 19 -24.1990 2.00000 20 -24.1974 2.00000 21 -24.0778 2.00000 22 -24.0713 2.00000 23 -23.3156 2.00000 24 -23.3013 2.00000 25 -23.1458 2.00000 26 -23.1435 2.00000 27 -22.1746 2.00000 28 -22.1705 2.00000 29 -21.8724 2.00000 30 -21.8611 2.00000 31 -21.5729 2.00000 32 -21.5411 2.00000 33 -21.2886 2.00000 34 -21.2337 2.00000 35 -20.3521 2.00000 36 -20.3156 2.00000 37 -20.2805 2.00000 38 -20.2793 2.00000 39 -20.1029 2.00000 40 -20.0502 2.00000 41 -14.7641 2.00000 42 -14.7176 2.00000 43 -14.2227 2.00000 44 -14.2057 2.00000 45 -13.7321 2.00000 46 -13.7188 2.00000 47 -13.4058 2.00000 48 -13.3535 2.00000 49 -13.0755 2.00000 50 -13.0371 2.00000 51 -12.8019 2.00000 52 -12.7304 2.00000 53 -12.5448 2.00000 54 -12.5354 2.00000 55 -11.8629 2.00000 56 -11.7738 2.00000 57 -11.6848 2.00000 58 -11.6522 2.00000 59 -11.4443 2.00000 60 -11.3213 2.00000 61 -11.2993 2.00000 62 -11.1387 2.00000 63 -10.9735 2.00000 64 -10.8822 2.00000 65 -10.8096 2.00000 66 -10.7987 2.00000 67 -10.7449 2.00000 68 -10.6608 2.00000 69 -10.5993 2.00000 70 -10.4398 2.00000 71 -10.2344 2.00000 72 -10.2129 2.00000 73 -10.0764 2.00000 74 -10.0755 2.00000 75 -10.0295 2.00000 76 -9.9939 2.00000 77 -9.9836 2.00000 78 -9.9350 2.00000 79 -9.7443 2.00000 80 -9.6873 2.00000 81 -9.6835 2.00000 82 -9.6814 2.00000 83 -9.5587 2.00000 84 -9.5410 2.00000 85 -9.0783 2.00000 86 -9.0248 2.00000 87 -8.7522 2.00000 88 -8.7388 2.00000 89 -8.6175 2.00000 90 -8.5596 2.00000 91 -8.3948 2.00000 92 -8.3743 2.00000 93 -8.2885 2.00000 94 -8.2808 2.00000 95 -8.1671 2.00000 96 -8.1656 2.00000 97 -8.1049 2.00000 98 -8.0959 2.00000 99 -8.0470 2.00000 100 -8.0437 2.00000 101 -7.9815 2.00000 102 -7.9685 2.00000 103 -7.8793 2.00000 104 -7.8487 2.00000 105 -7.7698 2.00000 106 -7.7481 2.00000 107 -7.6634 2.00000 108 -7.6571 2.00000 109 -7.5844 2.00000 110 -7.5544 2.00000 111 -7.5501 2.00000 112 -7.4631 2.00000 113 -7.4432 2.00000 114 -7.4026 2.00000 115 -7.1773 2.00000 116 -7.0338 2.00000 117 -6.9815 2.00000 118 -6.7607 2.00000 119 -6.7328 2.00000 120 -6.7206 2.00000 121 -6.6673 2.00000 122 -6.6517 2.00000 123 -6.4659 2.00000 124 -6.3807 2.00000 125 -6.3525 2.00000 126 -6.2853 2.00000 127 -6.2656 2.00000 128 -6.2227 2.00000 129 -6.1784 2.00000 130 -6.1706 2.00000 131 -6.0819 2.00000 132 -6.0687 2.00000 133 -5.4203 2.00000 134 -5.3388 2.00000 135 -5.2937 2.00000 136 -5.1947 2.00000 137 -5.0190 2.00000 138 -4.9486 2.00000 139 -4.8449 2.00000 140 -4.8367 2.00000 141 -4.5421 2.00000 142 -4.4303 2.00000 143 -4.3962 2.00000 144 -4.3351 2.00000 145 -4.2568 2.00000 146 -4.2395 2.00000 147 -3.9428 2.00000 148 -3.9277 2.00000 149 -3.8252 2.00000 150 -3.7397 2.00000 151 -3.7123 2.00000 152 -3.7088 2.00000 153 -3.5090 2.00000 154 -3.4595 2.00000 155 -2.4426 2.00000 156 -2.4025 2.00000 157 -2.2229 2.00000 158 -2.1519 2.00000 159 -1.9382 2.00000 160 -1.9215 2.00000 161 -0.8944 0.00000 162 -0.7465 0.00000 163 0.2203 0.00000 164 0.3247 0.00000 165 0.9319 0.00000 166 1.0838 0.00000 167 1.5419 0.00000 168 1.6992 0.00000 169 2.0587 0.00000 170 2.1033 0.00000 171 2.1422 0.00000 172 2.3005 0.00000 173 2.4789 0.00000 174 2.5536 0.00000 175 2.6569 0.00000 176 2.6781 0.00000 177 2.8391 0.00000 178 2.9197 0.00000 179 3.0002 0.00000 180 3.1250 0.00000 181 3.1468 0.00000 182 3.1651 0.00000 183 3.2455 0.00000 184 3.2662 0.00000 185 3.3409 0.00000 186 3.4378 0.00000 187 3.5907 0.00000 188 3.6188 0.00000 189 3.6984 0.00000 190 3.7207 0.00000 191 3.8873 0.00000 192 3.9071 0.00000 193 4.1639 0.00000 194 4.1642 0.00000 195 4.3249 0.00000 196 4.3985 0.00000 197 4.4803 0.00000 198 4.4909 0.00000 199 4.6582 0.00000 200 4.6910 0.00000 201 4.7949 0.00000 202 4.8242 0.00000 203 4.8515 0.00000 204 4.9677 0.00000 205 5.0075 0.00000 206 5.0154 0.00000 207 5.0610 0.00000 208 5.1920 0.00000 209 5.2587 0.00000 210 5.3451 0.00000 211 5.4118 0.00000 212 5.4876 0.00000 213 5.5842 0.00000 214 5.6000 0.00000 215 5.6498 0.00000 216 5.6594 0.00000 217 5.6911 0.00000 218 5.7272 0.00000 219 5.7730 0.00000 220 5.8394 0.00000 221 5.8809 0.00000 222 5.8830 0.00000 223 5.9440 0.00000 224 6.0123 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.975 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.012 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.009 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.006 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.006 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289116 Edisp (eV): -5.31342 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78765.56533 79173.24391-85680.34186 -393.25478 388.13798 321.59443 Hartree 83548.23573 83888.96254-77923.21334 -200.23021 189.34392 187.02402 E(xc) -1470.78591 -1470.13390 -1473.79397 -0.93569 1.04469 0.86612 Local ************************159239.66858 556.78058 -537.86103 -481.89323 n-local -843.07232 -835.63319 -856.95231 -2.97817 0.74196 1.07494 augment 207.28850 208.81024 219.90534 2.35440 -2.58272 -1.63511 Kinetic 6070.74374 6079.17960 6264.73527 38.77820 -38.59963 -28.02105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71976 -6.46323 -5.84215 0.07968 -0.11787 -0.01039 ------------------------------------------------------------------------------------- Total 3.37406 1.04471 -3.09580 0.59401 0.10729 -1.00026 in kB 2.91249 0.90179 -2.67230 0.51275 0.09262 -0.86343 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 0.168E+01 0.145E+03 -.268E+01 -.114E+01 -.146E+03 -.597E+00 -.562E+00 0.151E+01 -.470E-03 -.956E-04 0.317E-02 0.327E+01 0.168E+01 0.145E+03 -.268E+01 -.114E+01 -.146E+03 -.597E+00 -.562E+00 0.151E+01 -.470E-03 -.956E-04 0.317E-02 -.203E+00 0.319E+00 -.279E+03 -.423E-01 -.972E+00 0.278E+03 0.246E+00 0.639E+00 0.104E+01 0.155E-03 -.165E-03 -.160E-02 -.203E+00 0.319E+00 -.279E+03 -.423E-01 -.972E+00 0.278E+03 0.246E+00 0.639E+00 0.104E+01 0.155E-03 -.165E-03 -.160E-02 -.977E+01 -.634E+01 -.289E+03 0.839E+01 0.786E+01 0.283E+03 0.135E+01 -.154E+01 0.592E+01 -.292E-02 0.592E-04 -.535E-02 0.540E+01 0.311E+01 0.992E+03 -.660E+01 -.593E+01 -.998E+03 0.121E+01 0.281E+01 0.608E+01 0.646E-02 0.204E-02 0.155E-01 -.977E+01 -.634E+01 -.289E+03 0.839E+01 0.786E+01 0.283E+03 0.135E+01 -.154E+01 0.592E+01 -.292E-02 0.592E-04 -.535E-02 0.540E+01 0.311E+01 0.992E+03 -.660E+01 -.593E+01 -.998E+03 0.121E+01 0.281E+01 0.608E+01 0.646E-02 0.204E-02 0.155E-01 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.992E+01 -.172E-02 0.245E-02 -.282E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.423E-02 -.503E-02 0.132E-01 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.992E+01 -.172E-02 0.245E-02 -.282E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.423E-02 -.503E-02 0.132E-01 -.147E+02 -.885E+02 -.860E+03 0.164E+02 0.993E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.157E-02 0.207E-03 -.600E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.298E+01 0.421E+02 0.331E+02 -.273E-02 0.490E-02 0.138E-01 -.147E+02 -.885E+02 -.860E+03 0.164E+02 0.993E+02 0.890E+03 -.175E+01 -.108E+02 -.305E+02 0.157E-02 0.207E-03 -.600E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.298E+01 0.421E+02 0.331E+02 -.273E-02 0.490E-02 0.138E-01 0.679E+01 -.203E+03 0.335E+02 -.903E+01 0.244E+03 -.642E+02 0.225E+01 -.409E+02 0.307E+02 0.126E-02 -.415E-03 -.227E-02 0.610E+02 0.985E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.490E+01 0.132E+02 -.295E+02 -.111E-02 0.723E-03 0.963E-02 0.679E+01 -.203E+03 0.335E+02 -.903E+01 0.244E+03 -.642E+02 0.225E+01 -.409E+02 0.307E+02 0.126E-02 -.415E-03 -.227E-02 0.610E+02 0.985E+02 0.481E+03 -.660E+02 -.112E+03 -.451E+03 0.490E+01 0.132E+02 -.295E+02 -.111E-02 0.723E-03 0.963E-02 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 -.138E-02 -.142E-02 -.456E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.725E+01 0.102E-03 0.270E-03 0.106E-01 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.806E+01 -.138E-02 -.142E-02 -.456E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.725E+01 0.102E-03 0.270E-03 0.106E-01 -.521E+01 -.162E+02 0.196E+03 -.978E+01 0.102E+02 -.231E+03 0.150E+02 0.597E+01 0.349E+02 -.162E-02 -.178E-02 0.372E-02 0.162E+02 0.304E+02 0.596E+03 -.718E+01 -.418E+02 -.569E+03 -.904E+01 0.114E+02 -.265E+02 -.953E-03 0.544E-03 0.128E-01 -.521E+01 -.162E+02 0.196E+03 -.978E+01 0.102E+02 -.231E+03 0.150E+02 0.597E+01 0.349E+02 -.162E-02 -.178E-02 0.372E-02 0.162E+02 0.304E+02 0.596E+03 -.718E+01 -.418E+02 -.569E+03 -.904E+01 0.114E+02 -.265E+02 -.953E-03 0.544E-03 0.128E-01 -.375E+02 0.403E+02 0.937E+02 0.733E+02 -.501E+02 -.742E+02 -.357E+02 0.971E+01 -.195E+02 0.104E-03 0.373E-03 0.337E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.720E+03 0.228E+02 -.695E+01 -.118E+02 -.408E-03 -.712E-03 0.114E-01 -.375E+02 0.403E+02 0.937E+02 0.733E+02 -.501E+02 -.742E+02 -.357E+02 0.971E+01 -.195E+02 0.104E-03 0.373E-03 0.337E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.720E+03 0.228E+02 -.695E+01 -.118E+02 -.408E-03 -.712E-03 0.114E-01 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.207E+02 -.910E+01 -.311E+02 -.153E-02 0.193E-02 0.621E-02 -.578E+02 -.955E+01 0.520E+03 0.440E+02 -.335E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.138E-02 0.459E-03 0.946E-02 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.207E+02 -.910E+01 -.311E+02 -.153E-02 0.193E-02 0.621E-02 -.578E+02 -.955E+01 0.520E+03 0.440E+02 -.335E+01 -.493E+03 0.137E+02 0.129E+02 -.267E+02 -.138E-02 0.459E-03 0.946E-02 0.326E+01 -.689E+01 -.757E+03 -.207E+02 0.857E+01 0.785E+03 0.174E+02 -.169E+01 -.283E+02 0.193E-03 -.221E-03 -.388E-02 0.317E+02 0.738E+01 -.108E+04 -.523E+02 0.916E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.663E-03 -.955E-03 -.399E-02 0.326E+01 -.689E+01 -.757E+03 -.207E+02 0.857E+01 0.785E+03 0.174E+02 -.169E+01 -.283E+02 0.193E-03 -.221E-03 -.388E-02 0.317E+02 0.738E+01 -.108E+04 -.523E+02 0.916E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.663E-03 -.955E-03 -.399E-02 0.207E+01 0.630E+00 -.787E+03 0.144E+02 0.208E+01 0.814E+03 -.164E+02 -.271E+01 -.268E+02 -.891E-04 0.111E-03 -.482E-02 -.332E+02 0.970E+01 -.108E+04 0.555E+02 0.739E+01 0.111E+04 -.224E+02 -.171E+02 -.268E+02 0.782E-03 -.362E-03 -.431E-02 0.207E+01 0.630E+00 -.787E+03 0.144E+02 0.208E+01 0.814E+03 -.164E+02 -.271E+01 -.268E+02 -.891E-04 0.111E-03 -.482E-02 -.332E+02 0.970E+01 -.108E+04 0.555E+02 0.739E+01 0.111E+04 -.224E+02 -.171E+02 -.268E+02 0.782E-03 -.362E-03 -.431E-02 -.311E+02 -.318E+02 -.110E+04 0.571E+02 0.359E+02 0.107E+04 -.260E+02 -.413E+01 0.329E+02 -.146E-03 0.816E-03 -.385E-02 0.572E+01 -.976E+01 -.395E+03 -.451E+01 0.252E+02 0.419E+03 -.120E+01 -.155E+02 -.247E+02 0.134E-02 -.430E-03 -.355E-02 -.311E+02 -.318E+02 -.110E+04 0.571E+02 0.359E+02 0.107E+04 -.260E+02 -.413E+01 0.329E+02 -.146E-03 0.816E-03 -.385E-02 0.572E+01 -.976E+01 -.395E+03 -.451E+01 0.252E+02 0.419E+03 -.120E+01 -.155E+02 -.247E+02 0.134E-02 -.430E-03 -.355E-02 0.995E+01 -.531E+02 -.246E+02 -.117E+02 0.594E+02 0.297E+02 0.176E+01 -.636E+01 -.508E+01 -.156E-03 -.227E-03 0.337E-04 0.156E+01 0.121E+02 0.173E+03 0.185E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.451E+01 -.391E-03 0.540E-03 0.314E-02 0.995E+01 -.531E+02 -.246E+02 -.117E+02 0.594E+02 0.297E+02 0.176E+01 -.636E+01 -.508E+01 -.156E-03 -.227E-03 0.337E-04 0.156E+01 0.121E+02 0.173E+03 0.185E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.451E+01 -.391E-03 0.540E-03 0.314E-02 -.497E+02 0.310E+02 -.402E+01 0.559E+02 -.354E+02 0.731E+01 -.618E+01 0.443E+01 -.326E+01 -.331E-04 -.332E-03 0.314E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.539E+01 -.507E+01 0.223E+01 0.367E-04 0.404E-04 0.240E-02 -.497E+02 0.310E+02 -.402E+01 0.559E+02 -.354E+02 0.731E+01 -.618E+01 0.443E+01 -.326E+01 -.331E-04 -.332E-03 0.314E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.539E+01 -.507E+01 0.223E+01 0.367E-04 0.404E-04 0.240E-02 0.563E+02 0.509E+02 0.570E+02 -.623E+02 -.559E+02 -.599E+02 0.603E+01 0.501E+01 0.286E+01 0.590E-03 0.692E-03 0.102E-02 -.348E+02 -.243E+02 0.114E+03 0.409E+02 0.282E+02 -.113E+03 -.608E+01 -.389E+01 -.275E+00 0.668E-03 0.450E-03 0.199E-02 0.563E+02 0.509E+02 0.570E+02 -.623E+02 -.559E+02 -.599E+02 0.603E+01 0.501E+01 0.286E+01 0.590E-03 0.692E-03 0.102E-02 -.348E+02 -.243E+02 0.114E+03 0.409E+02 0.282E+02 -.113E+03 -.608E+01 -.389E+01 -.275E+00 0.668E-03 0.450E-03 0.199E-02 0.254E+02 -.582E+02 0.222E+02 -.283E+02 0.655E+02 -.227E+02 0.291E+01 -.732E+01 0.594E+00 0.263E-03 -.566E-03 0.699E-03 -.904E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.604E+00 0.546E+01 0.476E+01 -.456E-04 -.109E-02 0.145E-02 0.254E+02 -.582E+02 0.222E+02 -.283E+02 0.655E+02 -.227E+02 0.291E+01 -.732E+01 0.594E+00 0.263E-03 -.566E-03 0.699E-03 -.904E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.604E+00 0.546E+01 0.476E+01 -.456E-04 -.109E-02 0.145E-02 -.681E+02 -.196E+02 0.738E+02 0.754E+02 0.210E+02 -.768E+02 -.724E+01 -.145E+01 0.307E+01 -.251E-03 -.286E-04 0.123E-02 0.899E+00 -.221E+01 0.162E+03 -.424E+01 0.274E+01 -.167E+03 0.336E+01 -.512E+00 0.469E+01 -.532E-03 0.761E-04 0.154E-02 -.681E+02 -.196E+02 0.738E+02 0.754E+02 0.210E+02 -.768E+02 -.724E+01 -.145E+01 0.307E+01 -.251E-03 -.286E-04 0.123E-02 0.899E+00 -.221E+01 0.162E+03 -.424E+01 0.274E+01 -.167E+03 0.336E+01 -.512E+00 0.469E+01 -.532E-03 0.761E-04 0.154E-02 0.296E+02 0.263E+02 0.824E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.121E-03 0.128E-03 0.131E-02 -.600E+02 -.337E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.164E+01 -.312E-03 0.355E-04 0.171E-02 0.296E+02 0.263E+02 0.824E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.121E-03 0.128E-03 0.131E-02 -.600E+02 -.337E+02 0.115E+03 0.668E+02 0.376E+02 -.116E+03 -.684E+01 -.395E+01 0.164E+01 -.312E-03 0.355E-04 0.171E-02 0.326E+01 -.207E+02 -.404E+02 -.445E+01 0.250E+02 0.347E+02 0.121E+01 -.425E+01 0.568E+01 0.149E-03 -.421E-03 -.338E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.325E+00 0.720E+01 0.244E+01 0.715E-04 0.231E-03 -.622E-03 0.326E+01 -.207E+02 -.404E+02 -.445E+01 0.250E+02 0.347E+02 0.121E+01 -.425E+01 0.568E+01 0.149E-03 -.421E-03 -.338E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.325E+00 0.720E+01 0.244E+01 0.715E-04 0.231E-03 -.622E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.618E+01 0.399E+01 0.143E+01 -.282E-03 0.286E-03 -.763E-03 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.135E-03 -.137E-03 -.514E-03 -.487E+02 0.137E+02 -.104E+03 0.549E+02 -.177E+02 0.102E+03 -.618E+01 0.399E+01 0.143E+01 -.282E-03 0.286E-03 -.763E-03 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.135E-03 -.137E-03 -.514E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.399E+01 0.156E+01 -.293E-03 -.179E-03 -.909E-03 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.192E-03 -.665E-04 -.627E-03 0.471E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.399E+01 0.156E+01 -.293E-03 -.179E-03 -.909E-03 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.206E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.192E-03 -.665E-04 -.627E-03 -.333E+01 -.137E+02 -.485E+02 0.445E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.521E+01 0.979E-04 0.677E-03 -.157E-02 -.127E+02 0.652E+02 -.153E+03 0.127E+02 -.726E+02 0.150E+03 -.392E-01 0.742E+01 0.213E+01 0.478E-04 -.217E-04 -.784E-03 -.333E+01 -.137E+02 -.485E+02 0.445E+01 0.175E+02 0.433E+02 -.114E+01 -.378E+01 0.521E+01 0.979E-04 0.677E-03 -.157E-02 -.127E+02 0.652E+02 -.153E+03 0.127E+02 -.726E+02 0.150E+03 -.392E-01 0.742E+01 0.213E+01 0.478E-04 -.217E-04 -.784E-03 0.592E+02 -.557E+02 -.209E+03 -.652E+02 0.612E+02 0.211E+03 0.602E+01 -.556E+01 -.206E+01 -.432E-04 -.129E-03 -.454E-03 0.385E+02 0.109E+02 -.359E+01 -.452E+02 -.126E+02 -.481E+00 0.664E+01 0.162E+01 0.404E+01 0.417E-03 0.112E-03 -.539E-03 0.592E+02 -.557E+02 -.209E+03 -.652E+02 0.612E+02 0.211E+03 0.602E+01 -.556E+01 -.206E+01 -.432E-04 -.129E-03 -.454E-03 0.385E+02 0.109E+02 -.359E+01 -.452E+02 -.126E+02 -.481E+00 0.664E+01 0.162E+01 0.404E+01 0.417E-03 0.112E-03 -.539E-03 -.937E+01 0.531E+02 -.246E+03 0.103E+02 -.588E+02 0.252E+03 -.947E+00 0.574E+01 -.614E+01 0.336E-03 -.149E-03 -.689E-03 -.333E+02 0.223E+02 -.621E+01 0.396E+02 -.250E+02 0.232E+01 -.633E+01 0.271E+01 0.386E+01 0.294E-03 -.128E-03 -.553E-03 -.937E+01 0.531E+02 -.246E+03 0.103E+02 -.588E+02 0.252E+03 -.947E+00 0.574E+01 -.614E+01 0.336E-03 -.149E-03 -.689E-03 -.333E+02 0.223E+02 -.621E+01 0.396E+02 -.250E+02 0.232E+01 -.633E+01 0.271E+01 0.386E+01 0.294E-03 -.128E-03 -.553E-03 ----------------------------------------------------------------------------------------------- -.100E+01 0.369E+02 0.152E+03 0.171E-12 0.156E-12 0.220E-12 0.987E+00 -.369E+02 -.152E+03 0.193E-02 0.615E-02 0.149E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21728 -0.12366 15.13723 -0.000141 -0.012151 0.003247 3.38796 4.82663 15.13723 -0.000141 -0.012151 0.003247 6.94540 9.14017 21.22627 -0.001833 -0.020590 -0.007541 3.34016 4.18987 21.22627 -0.001833 -0.020590 -0.007541 3.24786 8.19498 19.00909 -0.017861 -0.013943 0.009864 3.82280 1.51170 12.62643 0.019310 -0.001356 -0.077978 6.85309 3.24469 19.00909 -0.017861 -0.013943 0.009864 0.21757 6.46199 12.62643 0.019310 -0.001356 -0.077978 0.88720 2.45623 18.78729 -0.003724 0.011710 0.004326 6.33026 7.39825 12.30627 -0.026108 0.009521 0.005233 4.49244 7.40652 18.78729 -0.003724 0.011710 0.004326 2.72502 2.44796 12.30627 -0.026108 0.009521 0.005233 3.32789 8.74456 20.48004 0.016630 -0.009851 -0.006520 3.90668 0.35464 11.76952 0.000714 0.008634 0.030634 6.93312 3.79427 20.48004 0.016630 -0.009851 -0.006520 0.30144 5.30494 11.76952 0.000714 0.008634 0.030634 3.11407 9.34081 18.13927 0.010560 0.012689 -0.014006 3.57983 0.99432 14.09600 -0.009938 -0.028606 0.035856 6.71931 4.39052 18.13927 0.010560 0.012689 -0.014006 -0.02540 5.94461 14.09600 -0.009938 -0.028606 0.035856 2.08565 7.27683 18.95465 -0.020705 -0.007850 -0.008438 5.12364 2.27947 12.70024 0.036098 0.006832 0.018253 5.69089 2.32654 18.95465 -0.020705 -0.007850 -0.008438 1.51841 7.22977 12.70024 0.036098 0.006832 0.018253 1.13055 0.60873 16.57263 -0.015073 0.019914 0.005331 5.43266 8.79235 14.20838 0.012113 -0.005528 0.003300 4.73578 5.55903 16.57263 -0.015073 0.019914 0.005331 1.82742 3.84206 14.20838 0.012113 -0.005528 0.003300 1.85241 5.16442 16.63440 0.006354 0.001850 0.003039 4.90211 4.59727 13.88888 -0.013676 -0.017218 -0.012721 5.45764 0.21413 16.63440 0.006354 0.001850 0.003039 1.29688 9.54756 13.88888 -0.013676 -0.017218 -0.012721 0.53161 7.70752 15.88263 0.006088 0.024512 0.020216 6.71466 1.88765 14.64037 -0.002314 -0.008697 -0.018841 4.13684 2.75723 15.88263 0.006088 0.024512 0.020216 3.10943 6.83795 14.64037 -0.002314 -0.008697 -0.018841 1.27341 0.59038 20.65646 -0.030884 -0.021298 -0.022854 1.25046 7.88516 21.99613 -0.003367 0.002529 -0.003841 4.87865 5.54067 20.65646 -0.030884 -0.021298 -0.022854 4.85570 2.93487 21.99613 -0.003367 0.002529 -0.003841 1.76478 5.50630 20.77396 0.010718 -0.010102 -0.008911 1.84162 2.91322 21.98065 -0.005676 -0.012030 -0.001202 5.37002 0.55601 20.77396 0.010718 -0.010102 -0.008911 5.44685 7.86352 21.98065 -0.005676 -0.012030 -0.001202 3.43643 5.11407 23.15585 0.000742 0.003361 -0.003677 3.30652 3.38011 19.39684 0.011791 0.008798 0.001898 7.04167 0.16377 23.15585 0.000742 0.003361 -0.003677 6.91176 8.33040 19.39684 0.011791 0.008798 0.001898 0.93802 1.34269 17.18326 0.004017 -0.011688 -0.010386 5.76109 8.25958 13.37144 0.013398 -0.009685 0.000656 4.54325 6.29298 17.18326 0.004017 -0.011688 -0.010386 2.15586 3.30928 13.37144 0.013398 -0.009685 0.000656 1.85720 0.09723 16.97738 0.005871 -0.003482 0.007603 4.74678 9.44615 13.91343 -0.009537 0.005283 -0.004331 5.46243 5.04753 16.97738 0.005871 -0.003482 0.007603 1.14154 4.49586 13.91343 -0.009537 0.005283 -0.004331 1.13567 4.59455 16.29736 0.001898 -0.006366 -0.000959 5.75174 5.12616 13.91959 0.018925 0.008613 0.001692 4.74091 9.54484 16.29736 0.001898 -0.006366 -0.000959 2.14650 0.17586 13.91959 0.018925 0.008613 0.001692 1.47257 6.07355 16.54910 0.007416 -0.007548 0.000658 4.99943 3.83757 13.24181 -0.003449 0.002817 0.010612 5.07781 1.12326 16.54910 0.007416 -0.007548 0.000658 1.39420 8.78786 13.24181 -0.003449 0.002817 0.010612 1.42387 7.88102 15.50073 0.009651 -0.001701 -0.001890 6.11148 1.99152 13.79804 0.001640 0.015715 0.009992 5.02911 2.93073 15.50073 0.009651 -0.001701 -0.001890 2.50624 6.94182 13.79804 0.001640 0.015715 0.009992 0.17733 7.02692 15.17658 -0.006777 -0.005473 -0.009403 0.33540 2.36880 14.42964 -0.000552 0.003279 0.002683 3.78256 2.07662 15.17658 -0.006777 -0.005473 -0.009403 3.94063 7.31910 14.42964 -0.000552 0.003279 0.002683 1.11264 1.18075 19.85709 0.006202 0.004126 0.006944 1.21626 6.94753 21.66568 -0.005311 0.003590 -0.006281 4.71788 6.13105 19.85709 0.006202 0.004126 0.006944 4.82149 1.99724 21.66568 -0.005311 0.003590 -0.006281 2.09210 0.05957 20.45300 0.002617 0.004638 0.013736 2.09001 8.20164 21.55753 0.006889 -0.002877 0.008662 5.69734 5.00986 20.45300 0.002617 0.004638 0.013736 5.69524 3.25134 21.55753 0.006889 -0.002877 0.008662 0.95612 4.96114 20.55146 -0.002952 0.002529 0.003053 0.99383 3.21756 21.56168 -0.008552 0.002395 -0.000200 4.56136 0.01085 20.55146 -0.002952 0.002529 0.003053 4.59906 8.16785 21.56168 -0.008552 0.002395 -0.000200 1.93388 6.10159 19.96085 -0.003428 0.007083 0.003839 1.84231 1.96341 21.69327 0.010743 0.019231 0.005155 5.53912 1.15130 19.96085 -0.003428 0.007083 0.003839 5.44754 6.91371 21.69327 0.010743 0.019231 0.005155 2.73595 5.73695 23.41458 -0.005301 0.010474 0.004086 2.48616 3.17066 18.89132 -0.010839 0.006071 0.004827 6.34119 0.78665 23.41458 -0.005301 0.010474 0.004086 6.09140 8.12096 18.89132 -0.010839 0.006071 0.004827 -0.08393 -0.48488 23.87574 -0.018764 0.009647 -0.005957 0.48842 7.98590 18.91044 0.006376 0.002202 0.000539 3.52131 4.46541 23.87574 -0.018764 0.009647 -0.005957 4.09365 3.03560 18.91044 0.006376 0.002202 0.000539 ----------------------------------------------------------------------------------- total drift: -0.014723 0.001688 0.005971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7824515765 eV energy without entropy= -504.7824515755 energy(sigma->0) = -504.78245158 d Force = 0.2282455E-03[ 0.468E-04, 0.410E-03] d Energy = 0.2731448E-03-0.449E-04 d Force =-0.6371083E+01[-0.637E+01,-0.637E+01] d Ewald =-0.6371082E+01-0.802E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2125428E-03 (-0.1601318E-01) number of electron 320.0000004 magnetization augmentation part 24.2941657 magnetization free energy = -0.499469253714E+03 energy without entropy= -0.499469253713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3127584E-03 (-0.3713993E-03) number of electron 320.0000004 magnetization augmentation part 24.2941300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.499469566472E+03 energy without entropy= -0.499469566472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2444927E-04 (-0.1139751E-04) number of electron 320.0000004 magnetization augmentation part 24.2941195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 0.9080 1.7326 free energy = -0.499469542023E+03 energy without entropy= -0.499469542022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1380646E-05 (-0.6257423E-05) number of electron 320.0000004 magnetization augmentation part 24.2941195 magnetization free energy = -0.499469543404E+03 energy without entropy= -0.499469543403E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6504 2 -41.6504 3 -44.6142 4 -44.6142 5-100.0778 6 -96.0264 7-100.0778 8 -96.0264 9 -79.8490 10 -75.6892 11 -79.8490 12 -75.6892 13 -80.1760 14 -75.2925 15 -80.1760 16 -75.2925 17 -79.4103 18 -76.1843 19 -79.4103 20 -76.1843 21 -79.7591 22 -75.9264 23 -79.7591 24 -75.9264 25 -78.5596 26 -77.0929 27 -78.5596 28 -77.0929 29 -78.4175 30 -76.6593 31 -78.4175 32 -76.6593 33 -77.5526 34 -77.2981 35 -77.5526 36 -77.2981 37 -80.7545 38 -80.7324 39 -80.7545 40 -80.7324 41 -80.7047 42 -80.5467 43 -80.7047 44 -80.5467 45 -81.6568 46 -79.8977 47 -81.6568 48 -79.8977 49 -42.4922 50 -39.3800 51 -42.4922 52 -39.3800 53 -42.3363 54 -40.5194 55 -42.3363 56 -40.5194 57 -42.2952 58 -39.8521 59 -42.2952 60 -39.8521 61 -41.8664 62 -39.7610 63 -41.8664 64 -39.7610 65 -41.3801 66 -39.7135 67 -41.3801 68 -39.7135 69 -40.0284 70 -41.0216 71 -40.0284 72 -41.0216 73 -43.7574 74 -44.1735 75 -43.7574 76 -44.1735 77 -44.1092 78 -44.1226 79 -44.1092 80 -44.1226 81 -44.0247 82 -44.0915 83 -44.0247 84 -44.0915 85 -43.4481 86 -44.0099 87 -43.4481 88 -44.0099 89 -45.5146 90 -43.2872 91 -45.5146 92 -43.2872 93 -45.4774 94 -43.2443 95 -45.4774 96 -43.2443 E-fermi : -1.7094 XC(G=0): -4.2381 alpha+bet : -3.1374 Fermi energy: -1.7094407876 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5275 2.00000 2 -28.5096 2.00000 3 -26.3589 2.00000 4 -26.3498 2.00000 5 -25.7179 2.00000 6 -25.6222 2.00000 7 -25.5229 2.00000 8 -25.4396 2.00000 9 -25.4081 2.00000 10 -25.1802 2.00000 11 -25.0554 2.00000 12 -25.0092 2.00000 13 -24.6213 2.00000 14 -24.6135 2.00000 15 -24.4421 2.00000 16 -24.4200 2.00000 17 -24.3866 2.00000 18 -24.3676 2.00000 19 -24.3264 2.00000 20 -24.3132 2.00000 21 -24.1427 2.00000 22 -24.0383 2.00000 23 -23.3208 2.00000 24 -23.2968 2.00000 25 -23.1473 2.00000 26 -23.1456 2.00000 27 -22.1760 2.00000 28 -22.1757 2.00000 29 -21.8359 2.00000 30 -21.8278 2.00000 31 -21.6273 2.00000 32 -21.5435 2.00000 33 -21.3149 2.00000 34 -21.2046 2.00000 35 -20.3727 2.00000 36 -20.3103 2.00000 37 -20.2814 2.00000 38 -20.2529 2.00000 39 -20.1178 2.00000 40 -20.0414 2.00000 41 -14.8388 2.00000 42 -14.4416 2.00000 43 -14.2238 2.00000 44 -14.2014 2.00000 45 -13.8568 2.00000 46 -13.7313 2.00000 47 -13.4634 2.00000 48 -13.1273 2.00000 49 -12.9553 2.00000 50 -12.8394 2.00000 51 -12.8273 2.00000 52 -12.8020 2.00000 53 -12.5933 2.00000 54 -12.5605 2.00000 55 -12.0666 2.00000 56 -11.8580 2.00000 57 -11.7695 2.00000 58 -11.6357 2.00000 59 -11.5805 2.00000 60 -11.3358 2.00000 61 -11.3053 2.00000 62 -11.2219 2.00000 63 -11.0284 2.00000 64 -10.8486 2.00000 65 -10.8160 2.00000 66 -10.7252 2.00000 67 -10.6954 2.00000 68 -10.6893 2.00000 69 -10.5880 2.00000 70 -10.4661 2.00000 71 -10.3996 2.00000 72 -10.2242 2.00000 73 -10.1617 2.00000 74 -10.0576 2.00000 75 -10.0326 2.00000 76 -10.0210 2.00000 77 -9.9816 2.00000 78 -9.7850 2.00000 79 -9.7586 2.00000 80 -9.7464 2.00000 81 -9.7402 2.00000 82 -9.6209 2.00000 83 -9.6012 2.00000 84 -9.4918 2.00000 85 -9.1786 2.00000 86 -8.8817 2.00000 87 -8.7226 2.00000 88 -8.6905 2.00000 89 -8.5050 2.00000 90 -8.4897 2.00000 91 -8.4851 2.00000 92 -8.3592 2.00000 93 -8.3496 2.00000 94 -8.3162 2.00000 95 -8.2109 2.00000 96 -8.1586 2.00000 97 -8.0915 2.00000 98 -8.0845 2.00000 99 -7.9702 2.00000 100 -7.9684 2.00000 101 -7.9043 2.00000 102 -7.8959 2.00000 103 -7.8907 2.00000 104 -7.8423 2.00000 105 -7.8142 2.00000 106 -7.8102 2.00000 107 -7.7490 2.00000 108 -7.7407 2.00000 109 -7.7203 2.00000 110 -7.5131 2.00000 111 -7.5120 2.00000 112 -7.4770 2.00000 113 -7.4413 2.00000 114 -7.3183 2.00000 115 -7.1371 2.00000 116 -6.9407 2.00000 117 -6.8064 2.00000 118 -6.7797 2.00000 119 -6.7606 2.00000 120 -6.7210 2.00000 121 -6.7096 2.00000 122 -6.6776 2.00000 123 -6.4953 2.00000 124 -6.4868 2.00000 125 -6.3378 2.00000 126 -6.3258 2.00000 127 -6.2322 2.00000 128 -6.2267 2.00000 129 -6.1782 2.00000 130 -6.0534 2.00000 131 -6.0378 2.00000 132 -5.9771 2.00000 133 -5.3908 2.00000 134 -5.3209 2.00000 135 -5.3192 2.00000 136 -5.2074 2.00000 137 -5.0360 2.00000 138 -4.9721 2.00000 139 -4.8498 2.00000 140 -4.7715 2.00000 141 -4.5128 2.00000 142 -4.4876 2.00000 143 -4.4323 2.00000 144 -4.2892 2.00000 145 -4.2714 2.00000 146 -4.1583 2.00000 147 -3.9272 2.00000 148 -3.9054 2.00000 149 -3.8050 2.00000 150 -3.7998 2.00000 151 -3.6970 2.00000 152 -3.6794 2.00000 153 -3.5707 2.00000 154 -3.4355 2.00000 155 -2.4621 2.00000 156 -2.3996 2.00000 157 -2.2467 2.00000 158 -2.1441 2.00000 159 -1.9397 2.00000 160 -1.9141 2.00000 161 -1.5079 0.00000 162 -0.2967 0.00000 163 -0.0008 0.00000 164 0.3633 0.00000 165 1.0429 0.00000 166 1.2538 0.00000 167 1.5148 0.00000 168 1.8503 0.00000 169 1.9680 0.00000 170 1.9753 0.00000 171 1.9922 0.00000 172 2.2378 0.00000 173 2.4607 0.00000 174 2.5090 0.00000 175 2.6868 0.00000 176 2.7710 0.00000 177 2.8654 0.00000 178 2.9531 0.00000 179 2.9917 0.00000 180 3.0153 0.00000 181 3.0157 0.00000 182 3.1650 0.00000 183 3.2002 0.00000 184 3.2816 0.00000 185 3.3765 0.00000 186 3.4809 0.00000 187 3.5493 0.00000 188 3.7357 0.00000 189 3.7607 0.00000 190 3.7920 0.00000 191 3.8054 0.00000 192 3.9454 0.00000 193 4.1212 0.00000 194 4.1360 0.00000 195 4.1554 0.00000 196 4.2130 0.00000 197 4.2848 0.00000 198 4.4655 0.00000 199 4.4971 0.00000 200 4.6274 0.00000 201 4.7147 0.00000 202 4.9506 0.00000 203 4.9821 0.00000 204 5.0361 0.00000 205 5.1763 0.00000 206 5.2363 0.00000 207 5.2734 0.00000 208 5.2893 0.00000 209 5.3187 0.00000 210 5.3489 0.00000 211 5.4664 0.00000 212 5.5029 0.00000 213 5.5542 0.00000 214 5.5819 0.00000 215 5.6425 0.00000 216 5.6461 0.00000 217 5.7330 0.00000 218 5.7879 0.00000 219 5.8168 0.00000 220 5.8742 0.00000 221 5.8927 0.00000 222 5.9649 0.00000 223 5.9660 0.00000 224 6.0636 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5209 2.00000 2 -28.5119 2.00000 3 -26.3562 2.00000 4 -26.3517 2.00000 5 -25.6994 2.00000 6 -25.6538 2.00000 7 -25.4982 2.00000 8 -25.4585 2.00000 9 -25.3624 2.00000 10 -25.2490 2.00000 11 -25.0486 2.00000 12 -25.0265 2.00000 13 -24.6754 2.00000 14 -24.6631 2.00000 15 -24.4365 2.00000 16 -24.4342 2.00000 17 -24.4248 2.00000 18 -24.4204 2.00000 19 -24.2133 2.00000 20 -24.1822 2.00000 21 -24.1197 2.00000 22 -24.0425 2.00000 23 -23.3160 2.00000 24 -23.3038 2.00000 25 -23.1470 2.00000 26 -23.1462 2.00000 27 -22.1730 2.00000 28 -22.1726 2.00000 29 -21.8636 2.00000 30 -21.8625 2.00000 31 -21.5829 2.00000 32 -21.5405 2.00000 33 -21.2790 2.00000 34 -21.2270 2.00000 35 -20.3535 2.00000 36 -20.3168 2.00000 37 -20.2871 2.00000 38 -20.2782 2.00000 39 -20.0922 2.00000 40 -20.0543 2.00000 41 -14.8122 2.00000 42 -14.6353 2.00000 43 -14.2186 2.00000 44 -14.2069 2.00000 45 -13.8617 2.00000 46 -13.7834 2.00000 47 -13.3193 2.00000 48 -13.2602 2.00000 49 -13.0783 2.00000 50 -13.0185 2.00000 51 -12.7738 2.00000 52 -12.7440 2.00000 53 -12.5667 2.00000 54 -12.5014 2.00000 55 -11.9810 2.00000 56 -11.9304 2.00000 57 -11.5985 2.00000 58 -11.5242 2.00000 59 -11.4852 2.00000 60 -11.2851 2.00000 61 -11.2560 2.00000 62 -11.2274 2.00000 63 -10.9779 2.00000 64 -10.8656 2.00000 65 -10.8178 2.00000 66 -10.7703 2.00000 67 -10.7311 2.00000 68 -10.6439 2.00000 69 -10.5726 2.00000 70 -10.4784 2.00000 71 -10.2860 2.00000 72 -10.2105 2.00000 73 -10.1093 2.00000 74 -10.0688 2.00000 75 -10.0338 2.00000 76 -9.9989 2.00000 77 -9.9708 2.00000 78 -9.9663 2.00000 79 -9.7785 2.00000 80 -9.7611 2.00000 81 -9.6918 2.00000 82 -9.5833 2.00000 83 -9.5649 2.00000 84 -9.4646 2.00000 85 -9.1279 2.00000 86 -8.8852 2.00000 87 -8.8101 2.00000 88 -8.7099 2.00000 89 -8.5730 2.00000 90 -8.5493 2.00000 91 -8.3945 2.00000 92 -8.3654 2.00000 93 -8.3168 2.00000 94 -8.2827 2.00000 95 -8.2057 2.00000 96 -8.1266 2.00000 97 -8.0973 2.00000 98 -8.0882 2.00000 99 -8.0549 2.00000 100 -8.0321 2.00000 101 -8.0074 2.00000 102 -7.9703 2.00000 103 -7.9321 2.00000 104 -7.8263 2.00000 105 -7.8101 2.00000 106 -7.7566 2.00000 107 -7.7405 2.00000 108 -7.7002 2.00000 109 -7.6516 2.00000 110 -7.5353 2.00000 111 -7.4909 2.00000 112 -7.4877 2.00000 113 -7.4521 2.00000 114 -7.4388 2.00000 115 -7.0747 2.00000 116 -7.0322 2.00000 117 -6.8308 2.00000 118 -6.8177 2.00000 119 -6.7315 2.00000 120 -6.7134 2.00000 121 -6.6820 2.00000 122 -6.6361 2.00000 123 -6.4208 2.00000 124 -6.4111 2.00000 125 -6.3457 2.00000 126 -6.3328 2.00000 127 -6.2886 2.00000 128 -6.2012 2.00000 129 -6.1771 2.00000 130 -6.1657 2.00000 131 -6.0922 2.00000 132 -6.0690 2.00000 133 -5.3951 2.00000 134 -5.3632 2.00000 135 -5.3047 2.00000 136 -5.2191 2.00000 137 -5.0113 2.00000 138 -4.9746 2.00000 139 -4.8341 2.00000 140 -4.8022 2.00000 141 -4.5055 2.00000 142 -4.5049 2.00000 143 -4.3729 2.00000 144 -4.3155 2.00000 145 -4.2765 2.00000 146 -4.2337 2.00000 147 -3.9422 2.00000 148 -3.9343 2.00000 149 -3.7835 2.00000 150 -3.7694 2.00000 151 -3.7000 2.00000 152 -3.6995 2.00000 153 -3.5265 2.00000 154 -3.4593 2.00000 155 -2.4329 2.00000 156 -2.4032 2.00000 157 -2.2175 2.00000 158 -2.1669 2.00000 159 -1.9403 2.00000 160 -1.9283 2.00000 161 -1.1611 0.00000 162 -0.4513 0.00000 163 0.3461 0.00000 164 0.4463 0.00000 165 0.7579 0.00000 166 1.1671 0.00000 167 1.5117 0.00000 168 1.6320 0.00000 169 1.8067 0.00000 170 1.8647 0.00000 171 2.1874 0.00000 172 2.3545 0.00000 173 2.4653 0.00000 174 2.4865 0.00000 175 2.5935 0.00000 176 2.7320 0.00000 177 2.7787 0.00000 178 2.9172 0.00000 179 3.0787 0.00000 180 3.0874 0.00000 181 3.1347 0.00000 182 3.1627 0.00000 183 3.3050 0.00000 184 3.3765 0.00000 185 3.3849 0.00000 186 3.4727 0.00000 187 3.5333 0.00000 188 3.6991 0.00000 189 3.7817 0.00000 190 3.8282 0.00000 191 3.8939 0.00000 192 4.0460 0.00000 193 4.1936 0.00000 194 4.2250 0.00000 195 4.2869 0.00000 196 4.3686 0.00000 197 4.4528 0.00000 198 4.5209 0.00000 199 4.6111 0.00000 200 4.6436 0.00000 201 4.8000 0.00000 202 4.8182 0.00000 203 4.8840 0.00000 204 4.9861 0.00000 205 5.0192 0.00000 206 5.1204 0.00000 207 5.1266 0.00000 208 5.2207 0.00000 209 5.2903 0.00000 210 5.4037 0.00000 211 5.4267 0.00000 212 5.4965 0.00000 213 5.5322 0.00000 214 5.5507 0.00000 215 5.6372 0.00000 216 5.6433 0.00000 217 5.7484 0.00000 218 5.7893 0.00000 219 5.8018 0.00000 220 5.8446 0.00000 221 5.9087 0.00000 222 5.9336 0.00000 223 6.0168 0.00000 224 6.0345 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5186 2.00000 2 -28.5186 2.00000 3 -26.3543 2.00000 4 -26.3543 2.00000 5 -25.6645 2.00000 6 -25.6645 2.00000 7 -25.5375 2.00000 8 -25.5375 2.00000 9 -25.2129 2.00000 10 -25.2129 2.00000 11 -25.0685 2.00000 12 -25.0685 2.00000 13 -24.6157 2.00000 14 -24.6157 2.00000 15 -24.4312 2.00000 16 -24.4312 2.00000 17 -24.3766 2.00000 18 -24.3766 2.00000 19 -24.3205 2.00000 20 -24.3205 2.00000 21 -24.0859 2.00000 22 -24.0859 2.00000 23 -23.3093 2.00000 24 -23.3093 2.00000 25 -23.1466 2.00000 26 -23.1466 2.00000 27 -22.1759 2.00000 28 -22.1759 2.00000 29 -21.8333 2.00000 30 -21.8333 2.00000 31 -21.5831 2.00000 32 -21.5831 2.00000 33 -21.2641 2.00000 34 -21.2641 2.00000 35 -20.3371 2.00000 36 -20.3371 2.00000 37 -20.2666 2.00000 38 -20.2666 2.00000 39 -20.0808 2.00000 40 -20.0808 2.00000 41 -14.6927 2.00000 42 -14.6927 2.00000 43 -14.2130 2.00000 44 -14.2130 2.00000 45 -13.6212 2.00000 46 -13.6212 2.00000 47 -13.4295 2.00000 48 -13.4295 2.00000 49 -12.9020 2.00000 50 -12.9020 2.00000 51 -12.8139 2.00000 52 -12.8139 2.00000 53 -12.6174 2.00000 54 -12.6174 2.00000 55 -11.9114 2.00000 56 -11.9114 2.00000 57 -11.6450 2.00000 58 -11.6450 2.00000 59 -11.4850 2.00000 60 -11.4850 2.00000 61 -11.2876 2.00000 62 -11.2876 2.00000 63 -10.9146 2.00000 64 -10.9146 2.00000 65 -10.7738 2.00000 66 -10.7738 2.00000 67 -10.7485 2.00000 68 -10.7485 2.00000 69 -10.5697 2.00000 70 -10.5697 2.00000 71 -10.2839 2.00000 72 -10.2839 2.00000 73 -10.0833 2.00000 74 -10.0833 2.00000 75 -10.0272 2.00000 76 -10.0272 2.00000 77 -9.8323 2.00000 78 -9.8323 2.00000 79 -9.7328 2.00000 80 -9.7328 2.00000 81 -9.7090 2.00000 82 -9.7090 2.00000 83 -9.5801 2.00000 84 -9.5801 2.00000 85 -8.9976 2.00000 86 -8.9976 2.00000 87 -8.7034 2.00000 88 -8.7034 2.00000 89 -8.5137 2.00000 90 -8.5137 2.00000 91 -8.4472 2.00000 92 -8.4472 2.00000 93 -8.3266 2.00000 94 -8.3266 2.00000 95 -8.1519 2.00000 96 -8.1519 2.00000 97 -8.0893 2.00000 98 -8.0893 2.00000 99 -8.0144 2.00000 100 -8.0144 2.00000 101 -7.9476 2.00000 102 -7.9476 2.00000 103 -7.8444 2.00000 104 -7.8444 2.00000 105 -7.7564 2.00000 106 -7.7564 2.00000 107 -7.7293 2.00000 108 -7.7293 2.00000 109 -7.5675 2.00000 110 -7.5675 2.00000 111 -7.4716 2.00000 112 -7.4716 2.00000 113 -7.4482 2.00000 114 -7.4482 2.00000 115 -7.0877 2.00000 116 -7.0877 2.00000 117 -6.8776 2.00000 118 -6.8776 2.00000 119 -6.7086 2.00000 120 -6.7086 2.00000 121 -6.6766 2.00000 122 -6.6766 2.00000 123 -6.4440 2.00000 124 -6.4440 2.00000 125 -6.3076 2.00000 126 -6.3076 2.00000 127 -6.2062 2.00000 128 -6.2062 2.00000 129 -6.1565 2.00000 130 -6.1565 2.00000 131 -6.0139 2.00000 132 -6.0139 2.00000 133 -5.3341 2.00000 134 -5.3341 2.00000 135 -5.2543 2.00000 136 -5.2543 2.00000 137 -5.0189 2.00000 138 -5.0189 2.00000 139 -4.8036 2.00000 140 -4.8036 2.00000 141 -4.4891 2.00000 142 -4.4891 2.00000 143 -4.3358 2.00000 144 -4.3358 2.00000 145 -4.2639 2.00000 146 -4.2639 2.00000 147 -3.9321 2.00000 148 -3.9321 2.00000 149 -3.7694 2.00000 150 -3.7694 2.00000 151 -3.7193 2.00000 152 -3.7193 2.00000 153 -3.4958 2.00000 154 -3.4958 2.00000 155 -2.4225 2.00000 156 -2.4225 2.00000 157 -2.1952 2.00000 158 -2.1952 2.00000 159 -1.9325 2.00000 160 -1.9325 2.00000 161 -1.0861 0.00000 162 -1.0861 0.00000 163 0.4122 0.00000 164 0.4122 0.00000 165 1.2312 0.00000 166 1.2312 0.00000 167 1.5804 0.00000 168 1.5804 0.00000 169 1.9012 0.00000 170 1.9012 0.00000 171 2.1679 0.00000 172 2.1679 0.00000 173 2.4803 0.00000 174 2.4803 0.00000 175 2.6528 0.00000 176 2.6528 0.00000 177 2.9058 0.00000 178 2.9058 0.00000 179 3.0161 0.00000 180 3.0161 0.00000 181 3.1124 0.00000 182 3.1124 0.00000 183 3.2330 0.00000 184 3.2330 0.00000 185 3.4241 0.00000 186 3.4241 0.00000 187 3.5894 0.00000 188 3.5894 0.00000 189 3.7300 0.00000 190 3.7300 0.00000 191 3.9346 0.00000 192 3.9346 0.00000 193 4.2821 0.00000 194 4.2821 0.00000 195 4.3971 0.00000 196 4.3971 0.00000 197 4.4966 0.00000 198 4.4966 0.00000 199 4.6090 0.00000 200 4.6090 0.00000 201 4.7760 0.00000 202 4.7760 0.00000 203 4.9487 0.00000 204 4.9487 0.00000 205 5.0073 0.00000 206 5.0073 0.00000 207 5.1963 0.00000 208 5.1963 0.00000 209 5.2214 0.00000 210 5.2214 0.00000 211 5.4494 0.00000 212 5.4494 0.00000 213 5.5385 0.00000 214 5.5385 0.00000 215 5.6215 0.00000 216 5.6215 0.00000 217 5.6975 0.00000 218 5.6975 0.00000 219 5.8286 0.00000 220 5.8286 0.00000 221 5.9128 0.00000 222 5.9128 0.00000 223 5.9680 0.00000 224 5.9680 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.5162 2.00000 3 -26.3550 2.00000 4 -26.3527 2.00000 5 -25.6600 2.00000 6 -25.6437 2.00000 7 -25.5622 2.00000 8 -25.5522 2.00000 9 -25.2117 2.00000 10 -25.1895 2.00000 11 -25.0906 2.00000 12 -25.0811 2.00000 13 -24.6798 2.00000 14 -24.6775 2.00000 15 -24.4322 2.00000 16 -24.4309 2.00000 17 -24.4290 2.00000 18 -24.4187 2.00000 19 -24.2002 2.00000 20 -24.1993 2.00000 21 -24.0779 2.00000 22 -24.0721 2.00000 23 -23.3168 2.00000 24 -23.3025 2.00000 25 -23.1481 2.00000 26 -23.1459 2.00000 27 -22.1749 2.00000 28 -22.1708 2.00000 29 -21.8713 2.00000 30 -21.8600 2.00000 31 -21.5709 2.00000 32 -21.5389 2.00000 33 -21.2845 2.00000 34 -21.2297 2.00000 35 -20.3541 2.00000 36 -20.3196 2.00000 37 -20.2814 2.00000 38 -20.2801 2.00000 39 -20.0999 2.00000 40 -20.0468 2.00000 41 -14.7653 2.00000 42 -14.7182 2.00000 43 -14.2215 2.00000 44 -14.2045 2.00000 45 -13.7333 2.00000 46 -13.7198 2.00000 47 -13.4081 2.00000 48 -13.3544 2.00000 49 -13.0775 2.00000 50 -13.0386 2.00000 51 -12.8041 2.00000 52 -12.7333 2.00000 53 -12.5465 2.00000 54 -12.5382 2.00000 55 -11.8639 2.00000 56 -11.7746 2.00000 57 -11.6852 2.00000 58 -11.6527 2.00000 59 -11.4461 2.00000 60 -11.3225 2.00000 61 -11.3001 2.00000 62 -11.1395 2.00000 63 -10.9744 2.00000 64 -10.8832 2.00000 65 -10.8103 2.00000 66 -10.8001 2.00000 67 -10.7464 2.00000 68 -10.6620 2.00000 69 -10.5999 2.00000 70 -10.4403 2.00000 71 -10.2355 2.00000 72 -10.2146 2.00000 73 -10.0773 2.00000 74 -10.0767 2.00000 75 -10.0306 2.00000 76 -9.9934 2.00000 77 -9.9829 2.00000 78 -9.9360 2.00000 79 -9.7431 2.00000 80 -9.6880 2.00000 81 -9.6835 2.00000 82 -9.6811 2.00000 83 -9.5561 2.00000 84 -9.5391 2.00000 85 -9.0780 2.00000 86 -9.0243 2.00000 87 -8.7530 2.00000 88 -8.7395 2.00000 89 -8.6183 2.00000 90 -8.5599 2.00000 91 -8.3955 2.00000 92 -8.3745 2.00000 93 -8.2895 2.00000 94 -8.2816 2.00000 95 -8.1679 2.00000 96 -8.1662 2.00000 97 -8.1057 2.00000 98 -8.0966 2.00000 99 -8.0474 2.00000 100 -8.0444 2.00000 101 -7.9823 2.00000 102 -7.9694 2.00000 103 -7.8804 2.00000 104 -7.8490 2.00000 105 -7.7713 2.00000 106 -7.7494 2.00000 107 -7.6643 2.00000 108 -7.6574 2.00000 109 -7.5848 2.00000 110 -7.5546 2.00000 111 -7.5523 2.00000 112 -7.4643 2.00000 113 -7.4449 2.00000 114 -7.4038 2.00000 115 -7.1764 2.00000 116 -7.0333 2.00000 117 -6.9811 2.00000 118 -6.7612 2.00000 119 -6.7336 2.00000 120 -6.7208 2.00000 121 -6.6676 2.00000 122 -6.6503 2.00000 123 -6.4660 2.00000 124 -6.3818 2.00000 125 -6.3528 2.00000 126 -6.2847 2.00000 127 -6.2652 2.00000 128 -6.2227 2.00000 129 -6.1790 2.00000 130 -6.1699 2.00000 131 -6.0824 2.00000 132 -6.0698 2.00000 133 -5.4215 2.00000 134 -5.3397 2.00000 135 -5.2946 2.00000 136 -5.1957 2.00000 137 -5.0193 2.00000 138 -4.9493 2.00000 139 -4.8445 2.00000 140 -4.8360 2.00000 141 -4.5410 2.00000 142 -4.4293 2.00000 143 -4.3953 2.00000 144 -4.3343 2.00000 145 -4.2559 2.00000 146 -4.2383 2.00000 147 -3.9430 2.00000 148 -3.9277 2.00000 149 -3.8254 2.00000 150 -3.7407 2.00000 151 -3.7125 2.00000 152 -3.7093 2.00000 153 -3.5073 2.00000 154 -3.4573 2.00000 155 -2.4429 2.00000 156 -2.4030 2.00000 157 -2.2250 2.00000 158 -2.1534 2.00000 159 -1.9406 2.00000 160 -1.9239 2.00000 161 -0.8947 0.00000 162 -0.7472 0.00000 163 0.2197 0.00000 164 0.3235 0.00000 165 0.9314 0.00000 166 1.0836 0.00000 167 1.5414 0.00000 168 1.6980 0.00000 169 2.0576 0.00000 170 2.1027 0.00000 171 2.1430 0.00000 172 2.3000 0.00000 173 2.4793 0.00000 174 2.5550 0.00000 175 2.6569 0.00000 176 2.6773 0.00000 177 2.8392 0.00000 178 2.9216 0.00000 179 3.0002 0.00000 180 3.1241 0.00000 181 3.1447 0.00000 182 3.1677 0.00000 183 3.2446 0.00000 184 3.2670 0.00000 185 3.3406 0.00000 186 3.4381 0.00000 187 3.5899 0.00000 188 3.6192 0.00000 189 3.7019 0.00000 190 3.7211 0.00000 191 3.8912 0.00000 192 3.9129 0.00000 193 4.1653 0.00000 194 4.1672 0.00000 195 4.3278 0.00000 196 4.3998 0.00000 197 4.4857 0.00000 198 4.4942 0.00000 199 4.6622 0.00000 200 4.6923 0.00000 201 4.8005 0.00000 202 4.8338 0.00000 203 4.8553 0.00000 204 4.9744 0.00000 205 5.0099 0.00000 206 5.0144 0.00000 207 5.0618 0.00000 208 5.1973 0.00000 209 5.2587 0.00000 210 5.3529 0.00000 211 5.4122 0.00000 212 5.4907 0.00000 213 5.5947 0.00000 214 5.6051 0.00000 215 5.6550 0.00000 216 5.6611 0.00000 217 5.6967 0.00000 218 5.7285 0.00000 219 5.7756 0.00000 220 5.8412 0.00000 221 5.8833 0.00000 222 5.8862 0.00000 223 5.9479 0.00000 224 6.0153 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.005 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289108 Edisp (eV): -5.31363 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78771.95487 79179.23178-85687.06828 -393.03515 388.13925 321.93002 Hartree 83555.06257 83895.27138-77930.10702 -200.11044 189.19454 187.19440 E(xc) -1470.78067 -1470.12994 -1473.79180 -0.93603 1.04356 0.86632 Local ************************159253.18566 556.44820 -537.73385 -482.37592 n-local -843.05553 -835.60256 -856.95199 -2.96503 0.77026 1.07786 augment 207.28298 208.80237 219.91134 2.35013 -2.57563 -1.63708 Kinetic 6070.66490 6079.06138 6264.88103 38.69771 -38.54448 -28.04654 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71962 -6.46490 -5.84322 0.08046 -0.11736 -0.01062 ------------------------------------------------------------------------------------- Total 3.29146 1.05635 -3.04562 0.52986 0.17630 -1.00156 in kB 2.84120 0.91184 -2.62899 0.45737 0.15219 -0.86455 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.324E+01 0.169E+01 0.145E+03 -.265E+01 -.116E+01 -.146E+03 -.590E+00 -.561E+00 0.150E+01 -.578E-03 0.790E-04 0.960E-03 0.324E+01 0.169E+01 0.145E+03 -.265E+01 -.116E+01 -.146E+03 -.590E+00 -.561E+00 0.150E+01 -.578E-03 0.790E-04 0.960E-03 -.202E+00 0.324E+00 -.279E+03 -.424E-01 -.975E+00 0.278E+03 0.245E+00 0.642E+00 0.104E+01 0.876E-04 -.351E-03 -.181E-03 -.202E+00 0.324E+00 -.279E+03 -.424E-01 -.975E+00 0.278E+03 0.245E+00 0.642E+00 0.104E+01 0.876E-04 -.351E-03 -.181E-03 -.939E+01 -.626E+01 -.289E+03 0.805E+01 0.780E+01 0.283E+03 0.132E+01 -.153E+01 0.592E+01 -.413E-02 -.919E-03 -.375E-04 0.532E+01 0.273E+01 0.992E+03 -.653E+01 -.557E+01 -.998E+03 0.121E+01 0.287E+01 0.611E+01 0.490E-02 0.381E-03 -.338E-04 -.939E+01 -.626E+01 -.289E+03 0.805E+01 0.780E+01 0.283E+03 0.132E+01 -.153E+01 0.592E+01 -.413E-02 -.919E-03 -.375E-04 0.532E+01 0.273E+01 0.992E+03 -.653E+01 -.557E+01 -.998E+03 0.121E+01 0.287E+01 0.611E+01 0.490E-02 0.381E-03 -.338E-04 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 -.175E-02 0.224E-02 0.183E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.188E+02 -.760E-03 -.158E-02 -.316E-03 -.188E+03 0.109E+03 -.178E+03 0.224E+03 -.131E+03 0.168E+03 -.357E+02 0.219E+02 0.991E+01 -.175E-02 0.224E-02 0.183E-02 0.213E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.188E+02 -.760E-03 -.158E-02 -.316E-03 -.146E+02 -.884E+02 -.860E+03 0.164E+02 0.992E+02 0.890E+03 -.178E+01 -.108E+02 -.305E+02 0.178E-02 0.380E-03 -.483E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.186E-02 0.114E-02 0.108E-02 -.146E+02 -.884E+02 -.860E+03 0.164E+02 0.992E+02 0.890E+03 -.178E+01 -.108E+02 -.305E+02 0.178E-02 0.380E-03 -.483E-03 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.186E-02 0.114E-02 0.108E-02 0.675E+01 -.203E+03 0.334E+02 -.894E+01 0.244E+03 -.641E+02 0.220E+01 -.410E+02 0.307E+02 0.152E-02 0.436E-04 0.120E-02 0.610E+02 0.984E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.491E+01 0.132E+02 -.294E+02 -.394E-03 -.604E-03 -.337E-03 0.675E+01 -.203E+03 0.334E+02 -.894E+01 0.244E+03 -.641E+02 0.220E+01 -.410E+02 0.307E+02 0.152E-02 0.436E-04 0.120E-02 0.610E+02 0.984E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.491E+01 0.132E+02 -.294E+02 -.394E-03 -.604E-03 -.337E-03 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.807E+01 -.358E-02 -.384E-02 0.140E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.511E-02 0.217E-02 -.623E-03 0.175E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.342E+02 0.267E+02 0.807E+01 -.358E-02 -.384E-02 0.140E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.511E-02 0.217E-02 -.623E-03 -.529E+01 -.162E+02 0.196E+03 -.966E+01 0.102E+02 -.231E+03 0.149E+02 0.597E+01 0.349E+02 -.163E-02 -.121E-02 0.273E-02 0.162E+02 0.304E+02 0.596E+03 -.723E+01 -.418E+02 -.569E+03 -.903E+01 0.114E+02 -.265E+02 -.971E-03 0.194E-03 0.153E-02 -.529E+01 -.162E+02 0.196E+03 -.966E+01 0.102E+02 -.231E+03 0.149E+02 0.597E+01 0.349E+02 -.163E-02 -.121E-02 0.273E-02 0.162E+02 0.304E+02 0.596E+03 -.723E+01 -.418E+02 -.569E+03 -.903E+01 0.114E+02 -.265E+02 -.971E-03 0.194E-03 0.153E-02 -.375E+02 0.404E+02 0.937E+02 0.732E+02 -.501E+02 -.742E+02 -.357E+02 0.974E+01 -.195E+02 0.402E-03 0.169E-03 0.319E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.720E+03 0.228E+02 -.696E+01 -.118E+02 0.651E-03 -.167E-02 0.869E-03 -.375E+02 0.404E+02 0.937E+02 0.732E+02 -.501E+02 -.742E+02 -.357E+02 0.974E+01 -.195E+02 0.402E-03 0.169E-03 0.319E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.720E+03 0.228E+02 -.696E+01 -.118E+02 0.651E-03 -.167E-02 0.869E-03 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.207E+02 -.911E+01 -.311E+02 -.718E-03 0.553E-03 0.231E-02 -.578E+02 -.956E+01 0.520E+03 0.441E+02 -.336E+01 -.493E+03 0.137E+02 0.129E+02 -.266E+02 -.226E-02 0.817E-03 0.149E-02 0.554E+02 -.298E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.207E+02 -.911E+01 -.311E+02 -.718E-03 0.553E-03 0.231E-02 -.578E+02 -.956E+01 0.520E+03 0.441E+02 -.336E+01 -.493E+03 0.137E+02 0.129E+02 -.266E+02 -.226E-02 0.817E-03 0.149E-02 0.327E+01 -.689E+01 -.757E+03 -.208E+02 0.853E+01 0.785E+03 0.175E+02 -.165E+01 -.283E+02 0.154E-02 0.896E-03 0.105E-02 0.317E+02 0.739E+01 -.108E+04 -.522E+02 0.914E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.527E-03 -.129E-02 -.984E-03 0.327E+01 -.689E+01 -.757E+03 -.208E+02 0.853E+01 0.785E+03 0.175E+02 -.165E+01 -.283E+02 0.154E-02 0.896E-03 0.105E-02 0.317E+02 0.739E+01 -.108E+04 -.522E+02 0.914E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.527E-03 -.129E-02 -.984E-03 0.203E+01 0.580E+00 -.787E+03 0.144E+02 0.211E+01 0.814E+03 -.165E+02 -.268E+01 -.268E+02 -.966E-03 0.756E-03 -.129E-02 -.331E+02 0.972E+01 -.108E+04 0.555E+02 0.738E+01 0.111E+04 -.224E+02 -.171E+02 -.268E+02 0.136E-02 -.144E-03 -.109E-02 0.203E+01 0.580E+00 -.787E+03 0.144E+02 0.211E+01 0.814E+03 -.165E+02 -.268E+01 -.268E+02 -.966E-03 0.756E-03 -.129E-02 -.331E+02 0.972E+01 -.108E+04 0.555E+02 0.738E+01 0.111E+04 -.224E+02 -.171E+02 -.268E+02 0.136E-02 -.144E-03 -.109E-02 -.312E+02 -.317E+02 -.110E+04 0.573E+02 0.358E+02 0.107E+04 -.261E+02 -.408E+01 0.329E+02 -.342E-03 0.503E-03 -.157E-02 0.572E+01 -.971E+01 -.395E+03 -.449E+01 0.252E+02 0.419E+03 -.121E+01 -.155E+02 -.247E+02 0.171E-02 -.141E-02 0.144E-02 -.312E+02 -.317E+02 -.110E+04 0.573E+02 0.358E+02 0.107E+04 -.261E+02 -.408E+01 0.329E+02 -.342E-03 0.503E-03 -.157E-02 0.572E+01 -.971E+01 -.395E+03 -.449E+01 0.252E+02 0.419E+03 -.121E+01 -.155E+02 -.247E+02 0.171E-02 -.141E-02 0.144E-02 0.998E+01 -.531E+02 -.246E+02 -.117E+02 0.594E+02 0.297E+02 0.176E+01 -.637E+01 -.509E+01 -.269E-03 -.117E-03 0.189E-03 0.156E+01 0.121E+02 0.173E+03 0.175E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.451E+01 -.398E-03 0.344E-03 0.457E-03 0.998E+01 -.531E+02 -.246E+02 -.117E+02 0.594E+02 0.297E+02 0.176E+01 -.637E+01 -.509E+01 -.269E-03 -.117E-03 0.189E-03 0.156E+01 0.121E+02 0.173E+03 0.175E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.451E+01 -.398E-03 0.344E-03 0.457E-03 -.497E+02 0.310E+02 -.404E+01 0.559E+02 -.354E+02 0.733E+01 -.618E+01 0.443E+01 -.326E+01 0.280E-05 -.271E-03 0.418E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 0.980E-04 -.167E-03 0.197E-03 -.497E+02 0.310E+02 -.404E+01 0.559E+02 -.354E+02 0.733E+01 -.618E+01 0.443E+01 -.326E+01 0.280E-05 -.271E-03 0.418E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 0.980E-04 -.167E-03 0.197E-03 0.563E+02 0.509E+02 0.571E+02 -.623E+02 -.559E+02 -.599E+02 0.602E+01 0.500E+01 0.287E+01 0.609E-03 0.602E-03 0.723E-03 -.347E+02 -.243E+02 0.114E+03 0.408E+02 0.282E+02 -.113E+03 -.607E+01 -.388E+01 -.277E+00 0.473E-03 0.108E-03 0.809E-04 0.563E+02 0.509E+02 0.571E+02 -.623E+02 -.559E+02 -.599E+02 0.602E+01 0.500E+01 0.287E+01 0.609E-03 0.602E-03 0.723E-03 -.347E+02 -.243E+02 0.114E+03 0.408E+02 0.282E+02 -.113E+03 -.607E+01 -.388E+01 -.277E+00 0.473E-03 0.108E-03 0.809E-04 0.254E+02 -.582E+02 0.221E+02 -.283E+02 0.655E+02 -.227E+02 0.291E+01 -.733E+01 0.592E+00 0.396E-03 -.530E-03 0.690E-03 -.904E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.605E+00 0.546E+01 0.475E+01 0.205E-03 -.124E-02 -.575E-03 0.254E+02 -.582E+02 0.221E+02 -.283E+02 0.655E+02 -.227E+02 0.291E+01 -.733E+01 0.592E+00 0.396E-03 -.530E-03 0.690E-03 -.904E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.605E+00 0.546E+01 0.475E+01 0.205E-03 -.124E-02 -.575E-03 -.681E+02 -.196E+02 0.737E+02 0.754E+02 0.210E+02 -.768E+02 -.725E+01 -.144E+01 0.307E+01 -.473E-06 -.121E-03 0.285E-03 0.895E+00 -.224E+01 0.162E+03 -.424E+01 0.278E+01 -.167E+03 0.336E+01 -.516E+00 0.469E+01 -.482E-03 0.248E-03 -.280E-03 -.681E+02 -.196E+02 0.737E+02 0.754E+02 0.210E+02 -.768E+02 -.725E+01 -.144E+01 0.307E+01 -.473E-06 -.121E-03 0.285E-03 0.895E+00 -.224E+01 0.162E+03 -.424E+01 0.278E+01 -.167E+03 0.336E+01 -.516E+00 0.469E+01 -.482E-03 0.248E-03 -.280E-03 0.296E+02 0.263E+02 0.824E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.750E-05 0.212E-03 0.448E-03 -.600E+02 -.337E+02 0.115E+03 0.668E+02 0.377E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.524E-03 0.467E-04 0.201E-03 0.296E+02 0.263E+02 0.824E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.750E-05 0.212E-03 0.448E-03 -.600E+02 -.337E+02 0.115E+03 0.668E+02 0.377E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.524E-03 0.467E-04 0.201E-03 0.320E+01 -.208E+02 -.404E+02 -.439E+01 0.251E+02 0.347E+02 0.120E+01 -.425E+01 0.568E+01 0.176E-03 -.360E-03 0.598E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.327E+00 0.720E+01 0.244E+01 -.159E-04 0.272E-03 -.940E-04 0.320E+01 -.208E+02 -.404E+02 -.439E+01 0.251E+02 0.347E+02 0.120E+01 -.425E+01 0.568E+01 0.176E-03 -.360E-03 0.598E-03 0.159E+02 0.628E+02 -.149E+03 -.162E+02 -.700E+02 0.147E+03 0.327E+00 0.720E+01 0.244E+01 -.159E-04 0.272E-03 -.940E-04 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.177E+02 0.102E+03 -.618E+01 0.399E+01 0.143E+01 -.132E-03 0.320E-03 0.980E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.163E-03 -.207E-03 0.700E-04 -.488E+02 0.137E+02 -.104E+03 0.550E+02 -.177E+02 0.102E+03 -.618E+01 0.399E+01 0.143E+01 -.132E-03 0.320E-03 0.980E-04 -.509E+02 -.197E+02 -.148E+03 0.572E+02 0.221E+02 0.145E+03 -.629E+01 -.244E+01 0.318E+01 -.163E-03 -.207E-03 0.700E-04 0.471E+02 0.155E+02 -.106E+03 -.531E+02 -.195E+02 0.104E+03 0.596E+01 0.399E+01 0.156E+01 -.389E-03 -.152E-03 -.142E-03 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.338E-03 -.862E-04 0.624E-04 0.471E+02 0.155E+02 -.106E+03 -.531E+02 -.195E+02 0.104E+03 0.596E+01 0.399E+01 0.156E+01 -.389E-03 -.152E-03 -.142E-03 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.206E+02 0.144E+03 0.655E+01 -.241E+01 0.314E+01 0.338E-03 -.862E-04 0.624E-04 -.331E+01 -.137E+02 -.486E+02 0.442E+01 0.175E+02 0.434E+02 -.113E+01 -.378E+01 0.521E+01 0.232E-04 0.956E-03 -.101E-02 -.127E+02 0.653E+02 -.153E+03 0.128E+02 -.727E+02 0.150E+03 -.440E-01 0.743E+01 0.213E+01 0.171E-03 0.139E-03 -.167E-03 -.331E+01 -.137E+02 -.486E+02 0.442E+01 0.175E+02 0.434E+02 -.113E+01 -.378E+01 0.521E+01 0.232E-04 0.956E-03 -.101E-02 -.127E+02 0.653E+02 -.153E+03 0.128E+02 -.727E+02 0.150E+03 -.440E-01 0.743E+01 0.213E+01 0.171E-03 0.139E-03 -.167E-03 0.591E+02 -.558E+02 -.209E+03 -.651E+02 0.613E+02 0.211E+03 0.601E+01 -.557E+01 -.205E+01 -.714E-04 -.138E-03 -.564E-04 0.386E+02 0.109E+02 -.359E+01 -.452E+02 -.125E+02 -.479E+00 0.664E+01 0.161E+01 0.404E+01 0.540E-03 0.106E-03 0.272E-03 0.591E+02 -.558E+02 -.209E+03 -.651E+02 0.613E+02 0.211E+03 0.601E+01 -.557E+01 -.205E+01 -.714E-04 -.138E-03 -.564E-04 0.386E+02 0.109E+02 -.359E+01 -.452E+02 -.125E+02 -.479E+00 0.664E+01 0.161E+01 0.404E+01 0.540E-03 0.106E-03 0.272E-03 -.918E+01 0.530E+02 -.246E+03 0.101E+02 -.588E+02 0.252E+03 -.928E+00 0.574E+01 -.614E+01 0.343E-03 -.258E-03 -.290E-03 -.333E+02 0.223E+02 -.621E+01 0.396E+02 -.250E+02 0.232E+01 -.633E+01 0.271E+01 0.386E+01 0.498E-03 -.348E-03 0.304E-03 -.918E+01 0.530E+02 -.246E+03 0.101E+02 -.588E+02 0.252E+03 -.928E+00 0.574E+01 -.614E+01 0.343E-03 -.258E-03 -.290E-03 -.333E+02 0.223E+02 -.621E+01 0.396E+02 -.250E+02 0.232E+01 -.633E+01 0.271E+01 0.386E+01 0.498E-03 -.348E-03 0.304E-03 ----------------------------------------------------------------------------------------------- -.703E+00 0.365E+02 0.151E+03 -.618E-12 0.817E-13 -.135E-12 0.690E+00 -.365E+02 -.151E+03 0.209E-02 -.667E-02 0.307E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21688 -0.12417 15.13762 0.005023 -0.011096 -0.000619 3.38835 4.82612 15.13762 0.005023 -0.011096 -0.000619 6.94484 9.13985 21.22595 -0.002558 -0.016714 -0.006074 3.33961 4.18955 21.22595 -0.002558 -0.016714 -0.006074 3.24693 8.19484 19.00891 -0.008419 -0.001165 0.009758 3.82379 1.51185 12.62619 0.015207 0.021706 -0.046751 6.85216 3.24455 19.00891 -0.008419 -0.001165 0.009758 0.21856 6.46215 12.62619 0.015207 0.021706 -0.046751 0.88652 2.45679 18.78737 -0.000030 0.000057 0.001192 6.33089 7.39843 12.30634 -0.013701 0.005879 0.005142 4.49175 7.40709 18.78737 -0.000030 0.000057 0.001192 2.72566 2.44813 12.30634 -0.013701 0.005879 0.005142 3.32769 8.74434 20.47984 0.005453 -0.010146 -0.002842 3.90741 0.35499 11.77003 0.003348 -0.015700 0.004367 6.93292 3.79404 20.47984 0.005453 -0.010146 -0.002842 0.30218 5.30529 11.77003 0.003348 -0.015700 0.004367 3.11401 9.34107 18.13926 0.002420 0.005222 -0.010526 3.58044 0.99407 14.09605 -0.006208 -0.019942 0.029783 6.71924 4.39078 18.13926 0.002420 0.005222 -0.010526 -0.02480 5.94436 14.09605 -0.006208 -0.019942 0.029783 2.08470 7.27661 18.95427 -0.015362 -0.001387 -0.008192 5.12506 2.27943 12.70057 0.020619 0.002827 0.011720 5.68993 2.32631 18.95427 -0.015362 -0.001387 -0.008192 1.51983 7.22972 12.70057 0.020619 0.002827 0.011720 1.13095 0.60928 16.57248 -0.007169 0.007662 0.002385 5.43342 8.79227 14.20852 0.004667 -0.002296 0.000394 4.73619 5.55957 16.57248 -0.007169 0.007662 0.002385 1.82819 3.84197 14.20852 0.004667 -0.002296 0.000394 1.85287 5.16346 16.63461 0.002117 -0.011849 0.001918 4.90259 4.59747 13.88863 -0.010484 -0.014717 -0.010949 5.45810 0.21317 16.63461 0.002117 -0.011849 0.001918 1.29735 9.54776 13.88863 -0.010484 -0.014717 -0.010949 0.53240 7.70758 15.88289 0.001554 0.021648 0.018734 6.71498 1.88718 14.64073 0.006276 -0.003136 -0.013541 4.13763 2.75729 15.88289 0.001554 0.021648 0.018734 3.10975 6.83748 14.64073 0.006276 -0.003136 -0.013541 1.27263 0.59015 20.65620 -0.027961 -0.019665 -0.015495 1.24967 7.88507 21.99580 -0.005056 -0.003662 -0.004154 4.87787 5.54044 20.65620 -0.027961 -0.019665 -0.015495 4.85491 2.93478 21.99580 -0.005056 -0.003662 -0.004154 1.76428 5.50590 20.77348 0.009001 -0.003720 -0.010584 1.84103 2.91333 21.98088 0.002029 -0.011927 0.002655 5.36951 0.55561 20.77348 0.009001 -0.003720 -0.010584 5.44627 7.86362 21.98088 0.002029 -0.011927 0.002655 3.43593 5.11433 23.15551 -0.004073 0.008376 -0.003299 3.30609 3.38045 19.39654 0.013695 0.006680 0.001018 7.04117 0.16404 23.15551 -0.004073 0.008376 -0.003299 6.91133 8.33075 19.39654 0.013695 0.006680 0.001018 0.93807 1.34281 17.18314 0.001413 -0.003226 -0.003755 5.76208 8.25913 13.37170 0.011585 -0.007384 0.000996 4.54330 6.29311 17.18314 0.001413 -0.003226 -0.003755 2.15685 3.30883 13.37170 0.011585 -0.007384 0.000996 1.85749 0.09766 16.97763 0.001771 -0.000832 0.005138 4.74731 9.44613 13.91344 -0.003133 -0.000442 -0.002071 5.46272 5.04796 16.97763 0.001771 -0.000832 0.005138 1.14207 4.49584 13.91344 -0.003133 -0.000442 -0.002071 1.13632 4.59351 16.29675 0.007747 -0.001319 0.001963 5.75239 5.12643 13.91956 0.014100 0.004734 0.000930 4.74155 9.54381 16.29675 0.007747 -0.001319 0.001963 2.14716 0.17614 13.91956 0.014100 0.004734 0.000930 1.47298 6.07232 16.54975 0.003900 0.001774 -0.000471 5.00002 3.83746 13.24182 -0.002207 0.006038 0.012611 5.07821 1.12202 16.54975 0.003900 0.001774 -0.000471 1.39478 8.78776 13.24182 -0.002207 0.006038 0.012611 1.42490 7.88049 15.50147 0.012027 -0.001231 -0.003398 6.11195 1.99160 13.79851 -0.000455 0.014143 0.006824 5.03014 2.93020 15.50147 0.012027 -0.001231 -0.003398 2.50671 6.94189 13.79851 -0.000455 0.014143 0.006824 0.17805 7.02694 15.17678 -0.005915 -0.005554 -0.008779 0.33579 2.36858 14.43027 -0.005326 -0.000449 0.004049 3.78329 2.07665 15.17678 -0.005915 -0.005554 -0.008779 3.94103 7.31888 14.43027 -0.005326 -0.000449 0.004049 1.11260 1.18122 19.85743 0.003577 0.005774 0.001546 1.21515 6.94741 21.66519 -0.003912 0.006791 -0.004482 4.71783 6.13152 19.85743 0.003577 0.005774 0.001546 4.82039 1.99711 21.66519 -0.003912 0.006791 -0.004482 2.09163 0.05980 20.45323 0.004244 0.002296 0.012367 2.08932 8.20130 21.55735 0.009096 -0.001445 0.007477 5.69686 5.01010 20.45323 0.004244 0.002296 0.012367 5.69455 3.25101 21.55735 0.009096 -0.001445 0.007477 0.95529 4.96107 20.55123 -0.001007 0.001944 0.002220 0.99339 3.21754 21.56187 -0.013812 0.002387 -0.003669 4.56052 0.01078 20.55123 -0.001007 0.001944 0.002220 4.59863 8.16783 21.56187 -0.013812 0.002387 -0.003669 1.93307 6.10175 19.96053 -0.003777 0.001912 0.007575 1.84232 1.96352 21.69377 0.007801 0.018240 0.004804 5.53831 1.15146 19.96053 -0.003777 0.001912 0.007575 5.44756 6.91382 21.69377 0.007801 0.018240 0.004804 2.73614 5.73855 23.41329 -0.002109 0.008254 0.001727 2.48563 3.17140 18.89111 -0.011465 0.005436 0.003159 6.34138 0.78826 23.41329 -0.002109 0.008254 0.001727 6.09087 8.12170 18.89111 -0.011465 0.005436 0.003159 -0.08661 -0.48430 23.87586 -0.017545 0.006717 -0.004002 0.48801 7.98612 18.91013 0.003016 0.002506 0.001198 3.51862 4.46599 23.87586 -0.017545 0.006717 -0.004002 4.09325 3.03583 18.91013 0.003016 0.002506 0.001198 ----------------------------------------------------------------------------------- total drift: -0.011345 0.003915 -0.004198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7831777165 eV energy without entropy= -504.7831777157 energy(sigma->0) = -504.78317772 d Force = 0.6651563E-03[ 0.555E-03, 0.775E-03] d Energy = 0.7261401E-03-0.610E-04 d Force =-0.5650999E+01[-0.565E+01,-0.565E+01] d Ewald =-0.5651000E+01 0.317E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000726 1 .order -0.000665 -0.000775 -0.000555 (g-gl).g = 0.218E-02 g.g = 0.241E-02 gl.gl = 0.262E-02 g(Force) = 0.241E-02 g(Stress)= 0.000E+00 ortho = 0.163E-03 gamma = 0.83090 trial = 0.30484 opt step = 1.07614 (harmonic = 1.07614) maximal distance =0.00565043 next E = -504.783819 (d E = -0.00137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1437218E-02 (-0.1024436E+00) number of electron 320.0000006 magnetization augmentation part 24.2937173 magnetization free energy = -0.499468104805E+03 energy without entropy= -0.499468104805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1962012E-02 (-0.2340867E-02) number of electron 320.0000006 magnetization augmentation part 24.2937982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 0.9606 free energy = -0.499470066817E+03 energy without entropy= -0.499470066817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1691697E-03 (-0.6817270E-04) number of electron 320.0000006 magnetization augmentation part 24.2936606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 0.9182 1.7434 free energy = -0.499469897647E+03 energy without entropy= -0.499469897647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1704113E-04 (-0.3912874E-04) number of electron 320.0000006 magnetization augmentation part 24.2934490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 2.0535 0.9874 0.9874 free energy = -0.499469880606E+03 energy without entropy= -0.499469880606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1722743E-05 (-0.6691466E-05) number of electron 320.0000006 magnetization augmentation part 24.2934490 magnetization free energy = -0.499469878884E+03 energy without entropy= -0.499469878883E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6449 2 -41.6449 3 -44.6121 4 -44.6121 5-100.0763 6 -96.0287 7-100.0763 8 -96.0287 9 -79.8423 10 -75.6910 11 -79.8423 12 -75.6910 13 -80.1715 14 -75.3035 15 -80.1715 16 -75.3035 17 -79.4063 18 -76.1756 19 -79.4063 20 -76.1756 21 -79.7684 22 -75.9308 23 -79.7684 24 -75.9308 25 -78.5558 26 -77.0879 27 -78.5558 28 -77.0879 29 -78.4197 30 -76.6476 31 -78.4197 32 -76.6476 33 -77.5498 34 -77.2935 35 -77.5498 36 -77.2935 37 -80.7545 38 -80.7360 39 -80.7545 40 -80.7360 41 -80.6996 42 -80.5523 43 -80.6996 44 -80.5523 45 -81.6556 46 -79.8975 47 -81.6556 48 -79.8975 49 -42.4960 50 -39.3732 51 -42.4960 52 -39.3732 53 -42.3277 54 -40.5082 55 -42.3277 56 -40.5082 57 -42.2893 58 -39.8368 59 -42.2893 60 -39.8368 61 -41.8766 62 -39.7518 63 -41.8766 64 -39.7518 65 -41.3787 66 -39.7117 67 -41.3787 68 -39.7117 69 -40.0225 70 -41.0143 71 -40.0225 72 -41.0143 73 -43.7609 74 -44.1744 75 -43.7609 76 -44.1744 77 -44.1120 78 -44.1264 79 -44.1120 80 -44.1264 81 -44.0195 82 -44.0981 83 -44.0195 84 -44.0981 85 -43.4425 86 -44.0185 87 -43.4425 88 -44.0185 89 -45.5096 90 -43.2878 91 -45.5096 92 -43.2878 93 -45.4785 94 -43.2427 95 -45.4785 96 -43.2427 E-fermi : -1.7129 XC(G=0): -4.2239 alpha+bet : -3.1374 Fermi energy: -1.7129357542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5259 2.00000 2 -28.5079 2.00000 3 -26.3577 2.00000 4 -26.3485 2.00000 5 -25.7183 2.00000 6 -25.6225 2.00000 7 -25.5231 2.00000 8 -25.4412 2.00000 9 -25.4103 2.00000 10 -25.1812 2.00000 11 -25.0578 2.00000 12 -25.0119 2.00000 13 -24.6194 2.00000 14 -24.6117 2.00000 15 -24.4419 2.00000 16 -24.4199 2.00000 17 -24.3874 2.00000 18 -24.3662 2.00000 19 -24.3262 2.00000 20 -24.3136 2.00000 21 -24.1384 2.00000 22 -24.0355 2.00000 23 -23.3191 2.00000 24 -23.2949 2.00000 25 -23.1491 2.00000 26 -23.1473 2.00000 27 -22.1729 2.00000 28 -22.1726 2.00000 29 -21.8313 2.00000 30 -21.8232 2.00000 31 -21.6196 2.00000 32 -21.5359 2.00000 33 -21.3023 2.00000 34 -21.1921 2.00000 35 -20.3806 2.00000 36 -20.3244 2.00000 37 -20.2812 2.00000 38 -20.2516 2.00000 39 -20.1111 2.00000 40 -20.0295 2.00000 41 -14.8378 2.00000 42 -14.4401 2.00000 43 -14.2190 2.00000 44 -14.1965 2.00000 45 -13.8567 2.00000 46 -13.7309 2.00000 47 -13.4645 2.00000 48 -13.1305 2.00000 49 -12.9583 2.00000 50 -12.8416 2.00000 51 -12.8304 2.00000 52 -12.8026 2.00000 53 -12.5978 2.00000 54 -12.5639 2.00000 55 -12.0658 2.00000 56 -11.8546 2.00000 57 -11.7688 2.00000 58 -11.6331 2.00000 59 -11.5793 2.00000 60 -11.3366 2.00000 61 -11.3063 2.00000 62 -11.2201 2.00000 63 -11.0285 2.00000 64 -10.8511 2.00000 65 -10.8150 2.00000 66 -10.7231 2.00000 67 -10.6962 2.00000 68 -10.6891 2.00000 69 -10.5862 2.00000 70 -10.4660 2.00000 71 -10.4001 2.00000 72 -10.2248 2.00000 73 -10.1627 2.00000 74 -10.0539 2.00000 75 -10.0322 2.00000 76 -10.0185 2.00000 77 -9.9773 2.00000 78 -9.7787 2.00000 79 -9.7559 2.00000 80 -9.7464 2.00000 81 -9.7348 2.00000 82 -9.6149 2.00000 83 -9.6016 2.00000 84 -9.4858 2.00000 85 -9.1739 2.00000 86 -8.8795 2.00000 87 -8.7187 2.00000 88 -8.6881 2.00000 89 -8.5041 2.00000 90 -8.4872 2.00000 91 -8.4830 2.00000 92 -8.3576 2.00000 93 -8.3505 2.00000 94 -8.3157 2.00000 95 -8.2091 2.00000 96 -8.1569 2.00000 97 -8.0897 2.00000 98 -8.0834 2.00000 99 -7.9697 2.00000 100 -7.9669 2.00000 101 -7.9052 2.00000 102 -7.8967 2.00000 103 -7.8908 2.00000 104 -7.8413 2.00000 105 -7.8130 2.00000 106 -7.8103 2.00000 107 -7.7481 2.00000 108 -7.7378 2.00000 109 -7.7185 2.00000 110 -7.5159 2.00000 111 -7.5124 2.00000 112 -7.4756 2.00000 113 -7.4447 2.00000 114 -7.3157 2.00000 115 -7.1352 2.00000 116 -6.9367 2.00000 117 -6.8025 2.00000 118 -6.7784 2.00000 119 -6.7597 2.00000 120 -6.7144 2.00000 121 -6.7089 2.00000 122 -6.6775 2.00000 123 -6.4893 2.00000 124 -6.4864 2.00000 125 -6.3361 2.00000 126 -6.3235 2.00000 127 -6.2297 2.00000 128 -6.2236 2.00000 129 -6.1770 2.00000 130 -6.0487 2.00000 131 -6.0371 2.00000 132 -5.9764 2.00000 133 -5.3881 2.00000 134 -5.3189 2.00000 135 -5.3189 2.00000 136 -5.2071 2.00000 137 -5.0338 2.00000 138 -4.9696 2.00000 139 -4.8475 2.00000 140 -4.7657 2.00000 141 -4.5080 2.00000 142 -4.4835 2.00000 143 -4.4287 2.00000 144 -4.2840 2.00000 145 -4.2682 2.00000 146 -4.1547 2.00000 147 -3.9289 2.00000 148 -3.9041 2.00000 149 -3.8067 2.00000 150 -3.8006 2.00000 151 -3.7003 2.00000 152 -3.6797 2.00000 153 -3.5647 2.00000 154 -3.4274 2.00000 155 -2.4628 2.00000 156 -2.4004 2.00000 157 -2.2521 2.00000 158 -2.1486 2.00000 159 -1.9470 2.00000 160 -1.9209 2.00000 161 -1.5074 0.00000 162 -0.2955 0.00000 163 0.0014 0.00000 164 0.3642 0.00000 165 1.0420 0.00000 166 1.2571 0.00000 167 1.5143 0.00000 168 1.8528 0.00000 169 1.9719 0.00000 170 1.9772 0.00000 171 1.9967 0.00000 172 2.2482 0.00000 173 2.4607 0.00000 174 2.5132 0.00000 175 2.6865 0.00000 176 2.7848 0.00000 177 2.8760 0.00000 178 2.9573 0.00000 179 3.0003 0.00000 180 3.0123 0.00000 181 3.0173 0.00000 182 3.1745 0.00000 183 3.2012 0.00000 184 3.2901 0.00000 185 3.3793 0.00000 186 3.4842 0.00000 187 3.5665 0.00000 188 3.7584 0.00000 189 3.7814 0.00000 190 3.7941 0.00000 191 3.8105 0.00000 192 3.9498 0.00000 193 4.1303 0.00000 194 4.1405 0.00000 195 4.1550 0.00000 196 4.2209 0.00000 197 4.2928 0.00000 198 4.4803 0.00000 199 4.5368 0.00000 200 4.6275 0.00000 201 4.7173 0.00000 202 4.9840 0.00000 203 4.9877 0.00000 204 5.0547 0.00000 205 5.1733 0.00000 206 5.2398 0.00000 207 5.2938 0.00000 208 5.2941 0.00000 209 5.3473 0.00000 210 5.3534 0.00000 211 5.4824 0.00000 212 5.5097 0.00000 213 5.5673 0.00000 214 5.5878 0.00000 215 5.6557 0.00000 216 5.6678 0.00000 217 5.7418 0.00000 218 5.7965 0.00000 219 5.8160 0.00000 220 5.8781 0.00000 221 5.8940 0.00000 222 5.9744 0.00000 223 5.9865 0.00000 224 6.0737 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5192 2.00000 2 -28.5102 2.00000 3 -26.3550 2.00000 4 -26.3504 2.00000 5 -25.6998 2.00000 6 -25.6541 2.00000 7 -25.4990 2.00000 8 -25.4599 2.00000 9 -25.3640 2.00000 10 -25.2502 2.00000 11 -25.0510 2.00000 12 -25.0291 2.00000 13 -24.6756 2.00000 14 -24.6628 2.00000 15 -24.4359 2.00000 16 -24.4312 2.00000 17 -24.4247 2.00000 18 -24.4171 2.00000 19 -24.2133 2.00000 20 -24.1836 2.00000 21 -24.1160 2.00000 22 -24.0405 2.00000 23 -23.3142 2.00000 24 -23.3020 2.00000 25 -23.1487 2.00000 26 -23.1478 2.00000 27 -22.1699 2.00000 28 -22.1694 2.00000 29 -21.8587 2.00000 30 -21.8575 2.00000 31 -21.5754 2.00000 32 -21.5330 2.00000 33 -21.2666 2.00000 34 -21.2146 2.00000 35 -20.3606 2.00000 36 -20.3284 2.00000 37 -20.2897 2.00000 38 -20.2785 2.00000 39 -20.0835 2.00000 40 -20.0433 2.00000 41 -14.8114 2.00000 42 -14.6344 2.00000 43 -14.2138 2.00000 44 -14.2020 2.00000 45 -13.8614 2.00000 46 -13.7829 2.00000 47 -13.3210 2.00000 48 -13.2628 2.00000 49 -13.0797 2.00000 50 -13.0193 2.00000 51 -12.7771 2.00000 52 -12.7479 2.00000 53 -12.5708 2.00000 54 -12.5035 2.00000 55 -11.9802 2.00000 56 -11.9285 2.00000 57 -11.5964 2.00000 58 -11.5230 2.00000 59 -11.4836 2.00000 60 -11.2841 2.00000 61 -11.2565 2.00000 62 -11.2270 2.00000 63 -10.9776 2.00000 64 -10.8670 2.00000 65 -10.8168 2.00000 66 -10.7701 2.00000 67 -10.7316 2.00000 68 -10.6423 2.00000 69 -10.5713 2.00000 70 -10.4783 2.00000 71 -10.2872 2.00000 72 -10.2110 2.00000 73 -10.1077 2.00000 74 -10.0691 2.00000 75 -10.0341 2.00000 76 -9.9950 2.00000 77 -9.9666 2.00000 78 -9.9665 2.00000 79 -9.7726 2.00000 80 -9.7556 2.00000 81 -9.6896 2.00000 82 -9.5824 2.00000 83 -9.5583 2.00000 84 -9.4576 2.00000 85 -9.1246 2.00000 86 -8.8824 2.00000 87 -8.8081 2.00000 88 -8.7087 2.00000 89 -8.5712 2.00000 90 -8.5467 2.00000 91 -8.3935 2.00000 92 -8.3643 2.00000 93 -8.3159 2.00000 94 -8.2818 2.00000 95 -8.2043 2.00000 96 -8.1251 2.00000 97 -8.0958 2.00000 98 -8.0872 2.00000 99 -8.0545 2.00000 100 -8.0310 2.00000 101 -8.0073 2.00000 102 -7.9694 2.00000 103 -7.9316 2.00000 104 -7.8264 2.00000 105 -7.8091 2.00000 106 -7.7556 2.00000 107 -7.7403 2.00000 108 -7.6992 2.00000 109 -7.6502 2.00000 110 -7.5340 2.00000 111 -7.4927 2.00000 112 -7.4889 2.00000 113 -7.4514 2.00000 114 -7.4405 2.00000 115 -7.0715 2.00000 116 -7.0278 2.00000 117 -6.8277 2.00000 118 -6.8154 2.00000 119 -6.7312 2.00000 120 -6.7132 2.00000 121 -6.6806 2.00000 122 -6.6331 2.00000 123 -6.4186 2.00000 124 -6.4051 2.00000 125 -6.3437 2.00000 126 -6.3309 2.00000 127 -6.2861 2.00000 128 -6.1986 2.00000 129 -6.1746 2.00000 130 -6.1616 2.00000 131 -6.0909 2.00000 132 -6.0668 2.00000 133 -5.3935 2.00000 134 -5.3616 2.00000 135 -5.3034 2.00000 136 -5.2182 2.00000 137 -5.0089 2.00000 138 -4.9719 2.00000 139 -4.8315 2.00000 140 -4.7977 2.00000 141 -4.5007 2.00000 142 -4.5001 2.00000 143 -4.3695 2.00000 144 -4.3115 2.00000 145 -4.2729 2.00000 146 -4.2301 2.00000 147 -3.9420 2.00000 148 -3.9353 2.00000 149 -3.7849 2.00000 150 -3.7714 2.00000 151 -3.7016 2.00000 152 -3.7005 2.00000 153 -3.5198 2.00000 154 -3.4516 2.00000 155 -2.4334 2.00000 156 -2.4039 2.00000 157 -2.2226 2.00000 158 -2.1715 2.00000 159 -1.9477 2.00000 160 -1.9354 2.00000 161 -1.1604 0.00000 162 -0.4507 0.00000 163 0.3474 0.00000 164 0.4489 0.00000 165 0.7561 0.00000 166 1.1697 0.00000 167 1.5098 0.00000 168 1.6364 0.00000 169 1.8157 0.00000 170 1.8659 0.00000 171 2.1902 0.00000 172 2.3578 0.00000 173 2.4733 0.00000 174 2.4900 0.00000 175 2.5928 0.00000 176 2.7428 0.00000 177 2.7829 0.00000 178 2.9219 0.00000 179 3.0817 0.00000 180 3.0908 0.00000 181 3.1351 0.00000 182 3.1695 0.00000 183 3.3126 0.00000 184 3.3851 0.00000 185 3.3872 0.00000 186 3.4919 0.00000 187 3.5399 0.00000 188 3.6985 0.00000 189 3.7901 0.00000 190 3.8427 0.00000 191 3.9109 0.00000 192 4.0535 0.00000 193 4.2017 0.00000 194 4.2538 0.00000 195 4.3156 0.00000 196 4.3740 0.00000 197 4.4634 0.00000 198 4.5252 0.00000 199 4.6384 0.00000 200 4.6481 0.00000 201 4.8207 0.00000 202 4.8272 0.00000 203 4.8902 0.00000 204 4.9960 0.00000 205 5.0262 0.00000 206 5.1272 0.00000 207 5.1659 0.00000 208 5.2286 0.00000 209 5.3038 0.00000 210 5.4101 0.00000 211 5.4309 0.00000 212 5.5126 0.00000 213 5.5476 0.00000 214 5.5630 0.00000 215 5.6667 0.00000 216 5.6834 0.00000 217 5.7556 0.00000 218 5.7979 0.00000 219 5.8048 0.00000 220 5.8533 0.00000 221 5.9111 0.00000 222 5.9376 0.00000 223 6.0262 0.00000 224 6.0389 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5169 2.00000 2 -28.5169 2.00000 3 -26.3530 2.00000 4 -26.3530 2.00000 5 -25.6646 2.00000 6 -25.6646 2.00000 7 -25.5389 2.00000 8 -25.5389 2.00000 9 -25.2139 2.00000 10 -25.2139 2.00000 11 -25.0713 2.00000 12 -25.0713 2.00000 13 -24.6139 2.00000 14 -24.6139 2.00000 15 -24.4310 2.00000 16 -24.4310 2.00000 17 -24.3764 2.00000 18 -24.3764 2.00000 19 -24.3204 2.00000 20 -24.3204 2.00000 21 -24.0826 2.00000 22 -24.0826 2.00000 23 -23.3074 2.00000 24 -23.3074 2.00000 25 -23.1483 2.00000 26 -23.1483 2.00000 27 -22.1728 2.00000 28 -22.1728 2.00000 29 -21.8286 2.00000 30 -21.8286 2.00000 31 -21.5756 2.00000 32 -21.5756 2.00000 33 -21.2515 2.00000 34 -21.2515 2.00000 35 -20.3483 2.00000 36 -20.3483 2.00000 37 -20.2662 2.00000 38 -20.2662 2.00000 39 -20.0710 2.00000 40 -20.0710 2.00000 41 -14.6916 2.00000 42 -14.6916 2.00000 43 -14.2081 2.00000 44 -14.2081 2.00000 45 -13.6210 2.00000 46 -13.6210 2.00000 47 -13.4306 2.00000 48 -13.4306 2.00000 49 -12.9046 2.00000 50 -12.9046 2.00000 51 -12.8161 2.00000 52 -12.8161 2.00000 53 -12.6219 2.00000 54 -12.6219 2.00000 55 -11.9099 2.00000 56 -11.9099 2.00000 57 -11.6431 2.00000 58 -11.6431 2.00000 59 -11.4840 2.00000 60 -11.4840 2.00000 61 -11.2878 2.00000 62 -11.2878 2.00000 63 -10.9151 2.00000 64 -10.9151 2.00000 65 -10.7732 2.00000 66 -10.7732 2.00000 67 -10.7480 2.00000 68 -10.7480 2.00000 69 -10.5686 2.00000 70 -10.5686 2.00000 71 -10.2849 2.00000 72 -10.2849 2.00000 73 -10.0834 2.00000 74 -10.0834 2.00000 75 -10.0231 2.00000 76 -10.0231 2.00000 77 -9.8316 2.00000 78 -9.8316 2.00000 79 -9.7310 2.00000 80 -9.7310 2.00000 81 -9.7043 2.00000 82 -9.7043 2.00000 83 -9.5731 2.00000 84 -9.5731 2.00000 85 -8.9937 2.00000 86 -8.9937 2.00000 87 -8.7010 2.00000 88 -8.7010 2.00000 89 -8.5120 2.00000 90 -8.5120 2.00000 91 -8.4463 2.00000 92 -8.4463 2.00000 93 -8.3264 2.00000 94 -8.3264 2.00000 95 -8.1497 2.00000 96 -8.1497 2.00000 97 -8.0877 2.00000 98 -8.0877 2.00000 99 -8.0129 2.00000 100 -8.0129 2.00000 101 -7.9475 2.00000 102 -7.9475 2.00000 103 -7.8450 2.00000 104 -7.8450 2.00000 105 -7.7556 2.00000 106 -7.7556 2.00000 107 -7.7274 2.00000 108 -7.7274 2.00000 109 -7.5671 2.00000 110 -7.5671 2.00000 111 -7.4747 2.00000 112 -7.4747 2.00000 113 -7.4479 2.00000 114 -7.4479 2.00000 115 -7.0837 2.00000 116 -7.0837 2.00000 117 -6.8734 2.00000 118 -6.8734 2.00000 119 -6.7080 2.00000 120 -6.7080 2.00000 121 -6.6743 2.00000 122 -6.6743 2.00000 123 -6.4418 2.00000 124 -6.4418 2.00000 125 -6.3058 2.00000 126 -6.3058 2.00000 127 -6.2044 2.00000 128 -6.2044 2.00000 129 -6.1515 2.00000 130 -6.1515 2.00000 131 -6.0132 2.00000 132 -6.0132 2.00000 133 -5.3317 2.00000 134 -5.3317 2.00000 135 -5.2542 2.00000 136 -5.2542 2.00000 137 -5.0163 2.00000 138 -5.0163 2.00000 139 -4.7996 2.00000 140 -4.7996 2.00000 141 -4.4845 2.00000 142 -4.4845 2.00000 143 -4.3316 2.00000 144 -4.3316 2.00000 145 -4.2606 2.00000 146 -4.2606 2.00000 147 -3.9322 2.00000 148 -3.9322 2.00000 149 -3.7722 2.00000 150 -3.7722 2.00000 151 -3.7194 2.00000 152 -3.7194 2.00000 153 -3.4890 2.00000 154 -3.4890 2.00000 155 -2.4232 2.00000 156 -2.4232 2.00000 157 -2.2001 2.00000 158 -2.2001 2.00000 159 -1.9397 2.00000 160 -1.9397 2.00000 161 -1.0853 0.00000 162 -1.0853 0.00000 163 0.4132 0.00000 164 0.4132 0.00000 165 1.2321 0.00000 166 1.2321 0.00000 167 1.5811 0.00000 168 1.5811 0.00000 169 1.9062 0.00000 170 1.9062 0.00000 171 2.1720 0.00000 172 2.1720 0.00000 173 2.4849 0.00000 174 2.4849 0.00000 175 2.6634 0.00000 176 2.6634 0.00000 177 2.9146 0.00000 178 2.9146 0.00000 179 3.0184 0.00000 180 3.0184 0.00000 181 3.1120 0.00000 182 3.1120 0.00000 183 3.2391 0.00000 184 3.2391 0.00000 185 3.4272 0.00000 186 3.4272 0.00000 187 3.6024 0.00000 188 3.6024 0.00000 189 3.7518 0.00000 190 3.7518 0.00000 191 3.9383 0.00000 192 3.9383 0.00000 193 4.2909 0.00000 194 4.2909 0.00000 195 4.4139 0.00000 196 4.4139 0.00000 197 4.5061 0.00000 198 4.5061 0.00000 199 4.6161 0.00000 200 4.6161 0.00000 201 4.7812 0.00000 202 4.7812 0.00000 203 4.9502 0.00000 204 4.9502 0.00000 205 5.0172 0.00000 206 5.0172 0.00000 207 5.2053 0.00000 208 5.2053 0.00000 209 5.2340 0.00000 210 5.2340 0.00000 211 5.4582 0.00000 212 5.4582 0.00000 213 5.5402 0.00000 214 5.5402 0.00000 215 5.6323 0.00000 216 5.6323 0.00000 217 5.7060 0.00000 218 5.7060 0.00000 219 5.8435 0.00000 220 5.8435 0.00000 221 5.9288 0.00000 222 5.9288 0.00000 223 5.9861 0.00000 224 5.9861 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5149 2.00000 2 -28.5145 2.00000 3 -26.3537 2.00000 4 -26.3515 2.00000 5 -25.6603 2.00000 6 -25.6434 2.00000 7 -25.5643 2.00000 8 -25.5531 2.00000 9 -25.2115 2.00000 10 -25.1923 2.00000 11 -25.0909 2.00000 12 -25.0857 2.00000 13 -24.6808 2.00000 14 -24.6766 2.00000 15 -24.4308 2.00000 16 -24.4303 2.00000 17 -24.4274 2.00000 18 -24.4152 2.00000 19 -24.2007 2.00000 20 -24.1994 2.00000 21 -24.0744 2.00000 22 -24.0708 2.00000 23 -23.3150 2.00000 24 -23.3007 2.00000 25 -23.1498 2.00000 26 -23.1476 2.00000 27 -22.1717 2.00000 28 -22.1677 2.00000 29 -21.8663 2.00000 30 -21.8552 2.00000 31 -21.5637 2.00000 32 -21.5314 2.00000 33 -21.2718 2.00000 34 -21.2173 2.00000 35 -20.3611 2.00000 36 -20.3309 2.00000 37 -20.2859 2.00000 38 -20.2792 2.00000 39 -20.0903 2.00000 40 -20.0365 2.00000 41 -14.7652 2.00000 42 -14.7164 2.00000 43 -14.2166 2.00000 44 -14.1996 2.00000 45 -13.7334 2.00000 46 -13.7195 2.00000 47 -13.4114 2.00000 48 -13.3535 2.00000 49 -13.0796 2.00000 50 -13.0395 2.00000 51 -12.8070 2.00000 52 -12.7383 2.00000 53 -12.5480 2.00000 54 -12.5427 2.00000 55 -11.8630 2.00000 56 -11.7734 2.00000 57 -11.6821 2.00000 58 -11.6507 2.00000 59 -11.4473 2.00000 60 -11.3228 2.00000 61 -11.2984 2.00000 62 -11.1385 2.00000 63 -10.9734 2.00000 64 -10.8835 2.00000 65 -10.8094 2.00000 66 -10.8007 2.00000 67 -10.7471 2.00000 68 -10.6614 2.00000 69 -10.5992 2.00000 70 -10.4395 2.00000 71 -10.2356 2.00000 72 -10.2162 2.00000 73 -10.0771 2.00000 74 -10.0768 2.00000 75 -10.0302 2.00000 76 -9.9893 2.00000 77 -9.9784 2.00000 78 -9.9355 2.00000 79 -9.7378 2.00000 80 -9.6867 2.00000 81 -9.6813 2.00000 82 -9.6772 2.00000 83 -9.5472 2.00000 84 -9.5320 2.00000 85 -9.0753 2.00000 86 -9.0213 2.00000 87 -8.7523 2.00000 88 -8.7380 2.00000 89 -8.6168 2.00000 90 -8.5569 2.00000 91 -8.3947 2.00000 92 -8.3729 2.00000 93 -8.2888 2.00000 94 -8.2803 2.00000 95 -8.1668 2.00000 96 -8.1651 2.00000 97 -8.1044 2.00000 98 -8.0961 2.00000 99 -8.0465 2.00000 100 -8.0435 2.00000 101 -7.9810 2.00000 102 -7.9681 2.00000 103 -7.8806 2.00000 104 -7.8462 2.00000 105 -7.7720 2.00000 106 -7.7500 2.00000 107 -7.6636 2.00000 108 -7.6549 2.00000 109 -7.5850 2.00000 110 -7.5555 2.00000 111 -7.5532 2.00000 112 -7.4653 2.00000 113 -7.4465 2.00000 114 -7.4032 2.00000 115 -7.1720 2.00000 116 -7.0292 2.00000 117 -6.9781 2.00000 118 -6.7597 2.00000 119 -6.7332 2.00000 120 -6.7188 2.00000 121 -6.6670 2.00000 122 -6.6444 2.00000 123 -6.4649 2.00000 124 -6.3814 2.00000 125 -6.3500 2.00000 126 -6.2811 2.00000 127 -6.2619 2.00000 128 -6.2197 2.00000 129 -6.1769 2.00000 130 -6.1650 2.00000 131 -6.0801 2.00000 132 -6.0691 2.00000 133 -5.4206 2.00000 134 -5.3376 2.00000 135 -5.2931 2.00000 136 -5.1947 2.00000 137 -5.0164 2.00000 138 -4.9473 2.00000 139 -4.8412 2.00000 140 -4.8319 2.00000 141 -4.5357 2.00000 142 -4.4252 2.00000 143 -4.3911 2.00000 144 -4.3313 2.00000 145 -4.2524 2.00000 146 -4.2341 2.00000 147 -3.9436 2.00000 148 -3.9276 2.00000 149 -3.8261 2.00000 150 -3.7441 2.00000 151 -3.7128 2.00000 152 -3.7107 2.00000 153 -3.5014 2.00000 154 -3.4494 2.00000 155 -2.4433 2.00000 156 -2.4040 2.00000 157 -2.2304 2.00000 158 -2.1576 2.00000 159 -1.9478 2.00000 160 -1.9311 2.00000 161 -0.8934 0.00000 162 -0.7471 0.00000 163 0.2207 0.00000 164 0.3228 0.00000 165 0.9342 0.00000 166 1.0869 0.00000 167 1.5425 0.00000 168 1.6976 0.00000 169 2.0592 0.00000 170 2.1059 0.00000 171 2.1485 0.00000 172 2.3029 0.00000 173 2.4836 0.00000 174 2.5636 0.00000 175 2.6631 0.00000 176 2.6793 0.00000 177 2.8448 0.00000 178 2.9336 0.00000 179 3.0040 0.00000 180 3.1250 0.00000 181 3.1430 0.00000 182 3.1805 0.00000 183 3.2484 0.00000 184 3.2738 0.00000 185 3.3447 0.00000 186 3.4450 0.00000 187 3.5916 0.00000 188 3.6257 0.00000 189 3.7200 0.00000 190 3.7267 0.00000 191 3.9124 0.00000 192 3.9406 0.00000 193 4.1742 0.00000 194 4.1845 0.00000 195 4.3436 0.00000 196 4.4085 0.00000 197 4.5090 0.00000 198 4.5121 0.00000 199 4.6784 0.00000 200 4.7000 0.00000 201 4.8062 0.00000 202 4.8649 0.00000 203 4.8715 0.00000 204 4.9909 0.00000 205 5.0147 0.00000 206 5.0178 0.00000 207 5.0652 0.00000 208 5.2079 0.00000 209 5.2623 0.00000 210 5.3684 0.00000 211 5.4156 0.00000 212 5.5022 0.00000 213 5.6115 0.00000 214 5.6144 0.00000 215 5.6649 0.00000 216 5.6730 0.00000 217 5.7138 0.00000 218 5.7365 0.00000 219 5.7793 0.00000 220 5.8489 0.00000 221 5.8848 0.00000 222 5.8893 0.00000 223 5.9534 0.00000 224 6.0205 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289082 Edisp (eV): -5.31418 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78788.12435 79194.37142-85704.08859 -392.47284 388.14402 322.77582 Hartree 83571.62409 83910.52442-77946.83043 -199.80676 188.82054 187.62974 E(xc) -1470.76721 -1470.12003 -1473.78645 -0.93647 1.04091 0.86678 Local ************************159286.66911 555.60518 -537.40933 -483.60178 n-local -843.02434 -835.53506 -856.95657 -2.93351 0.83920 1.08518 augment 207.27161 208.78532 219.92800 2.33911 -2.55734 -1.64198 Kinetic 6070.46480 6078.76628 6265.23913 38.49124 -38.40281 -28.11252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71922 -6.46911 -5.84593 0.08241 -0.11605 -0.01121 ------------------------------------------------------------------------------------- Total 3.09245 1.09349 -2.93309 0.36835 0.35916 -1.00998 in kB 2.66941 0.94391 -2.53185 0.31796 0.31003 -0.87182 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.315E+01 0.171E+01 0.145E+03 -.256E+01 -.118E+01 -.146E+03 -.575E+00 -.558E+00 0.150E+01 -.365E-03 -.366E-04 -.424E-04 0.315E+01 0.171E+01 0.145E+03 -.256E+01 -.118E+01 -.146E+03 -.575E+00 -.558E+00 0.150E+01 -.365E-03 -.366E-04 -.424E-04 -.200E+00 0.336E+00 -.279E+03 -.426E-01 -.982E+00 0.278E+03 0.242E+00 0.648E+00 0.105E+01 -.375E-03 -.231E-03 0.334E-03 -.200E+00 0.336E+00 -.279E+03 -.426E-01 -.982E+00 0.278E+03 0.242E+00 0.648E+00 0.105E+01 -.375E-03 -.231E-03 0.334E-03 -.843E+01 -.608E+01 -.289E+03 0.719E+01 0.764E+01 0.283E+03 0.125E+01 -.152E+01 0.590E+01 0.285E-02 0.274E-03 0.373E-02 0.513E+01 0.176E+01 0.992E+03 -.634E+01 -.467E+01 -.998E+03 0.122E+01 0.300E+01 0.619E+01 -.238E-02 -.242E-02 -.735E-02 -.843E+01 -.608E+01 -.289E+03 0.719E+01 0.764E+01 0.283E+03 0.125E+01 -.152E+01 0.590E+01 0.285E-02 0.274E-03 0.373E-02 0.513E+01 0.176E+01 0.992E+03 -.634E+01 -.467E+01 -.998E+03 0.122E+01 0.300E+01 0.619E+01 -.238E-02 -.242E-02 -.735E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.825E-03 0.282E-02 0.438E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 -.366E-02 0.146E-02 -.793E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.825E-03 0.282E-02 0.438E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 -.366E-02 0.146E-02 -.793E-02 -.144E+02 -.883E+02 -.860E+03 0.163E+02 0.991E+02 0.890E+03 -.186E+01 -.108E+02 -.305E+02 0.242E-02 -.441E-03 0.146E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.277E+03 -.129E+04 -.294E+01 0.422E+02 0.331E+02 -.218E-03 -.589E-03 -.609E-02 -.144E+02 -.883E+02 -.860E+03 0.163E+02 0.991E+02 0.890E+03 -.186E+01 -.108E+02 -.305E+02 0.242E-02 -.441E-03 0.146E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.277E+03 -.129E+04 -.294E+01 0.422E+02 0.331E+02 -.218E-03 -.589E-03 -.609E-02 0.663E+01 -.203E+03 0.332E+02 -.872E+01 0.244E+03 -.639E+02 0.207E+01 -.410E+02 0.306E+02 0.201E-02 -.408E-04 0.402E-02 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.132E+02 -.294E+02 0.204E-03 -.213E-02 -.248E-02 0.663E+01 -.203E+03 0.332E+02 -.872E+01 0.244E+03 -.639E+02 0.207E+01 -.410E+02 0.306E+02 0.201E-02 -.408E-04 0.402E-02 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.132E+02 -.294E+02 0.204E-03 -.213E-02 -.248E-02 0.174E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.810E+01 -.122E-02 -.109E-02 0.257E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 0.391E-02 0.259E-03 -.561E-02 0.174E+03 0.145E+03 -.235E+03 -.209E+03 -.172E+03 0.227E+03 0.341E+02 0.267E+02 0.810E+01 -.122E-02 -.109E-02 0.257E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 0.391E-02 0.259E-03 -.561E-02 -.550E+01 -.162E+02 0.196E+03 -.935E+01 0.102E+02 -.231E+03 0.149E+02 0.595E+01 0.350E+02 0.436E-04 0.205E-02 0.250E-02 0.164E+02 0.305E+02 0.596E+03 -.738E+01 -.418E+02 -.569E+03 -.901E+01 0.113E+02 -.264E+02 0.245E-02 -.125E-02 -.201E-02 -.550E+01 -.162E+02 0.196E+03 -.935E+01 0.102E+02 -.231E+03 0.149E+02 0.595E+01 0.350E+02 0.436E-04 0.205E-02 0.250E-02 0.164E+02 0.305E+02 0.596E+03 -.738E+01 -.418E+02 -.569E+03 -.901E+01 0.113E+02 -.264E+02 0.245E-02 -.125E-02 -.201E-02 -.374E+02 0.404E+02 0.937E+02 0.731E+02 -.503E+02 -.742E+02 -.357E+02 0.979E+01 -.195E+02 0.513E-03 -.432E-02 0.324E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.721E+03 0.228E+02 -.701E+01 -.117E+02 0.275E-02 0.529E-03 -.428E-02 -.374E+02 0.404E+02 0.937E+02 0.731E+02 -.503E+02 -.742E+02 -.357E+02 0.979E+01 -.195E+02 0.513E-03 -.432E-02 0.324E-02 0.447E+02 -.544E+02 0.732E+03 -.675E+02 0.614E+02 -.721E+03 0.228E+02 -.701E+01 -.117E+02 0.275E-02 0.529E-03 -.428E-02 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.208E+02 -.913E+01 -.310E+02 0.277E-02 0.108E-02 0.212E-02 -.579E+02 -.959E+01 0.519E+03 0.442E+02 -.339E+01 -.493E+03 0.137E+02 0.130E+02 -.266E+02 -.288E-03 0.391E-03 -.678E-03 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.389E+02 -.140E+03 0.208E+02 -.913E+01 -.310E+02 0.277E-02 0.108E-02 0.212E-02 -.579E+02 -.959E+01 0.519E+03 0.442E+02 -.339E+01 -.493E+03 0.137E+02 0.130E+02 -.266E+02 -.288E-03 0.391E-03 -.678E-03 0.329E+01 -.688E+01 -.757E+03 -.209E+02 0.843E+01 0.785E+03 0.176E+02 -.155E+01 -.283E+02 -.181E-02 0.134E-02 0.982E-03 0.316E+02 0.742E+01 -.108E+04 -.522E+02 0.910E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 -.290E-02 -.228E-02 -.935E-03 0.329E+01 -.688E+01 -.757E+03 -.209E+02 0.843E+01 0.785E+03 0.176E+02 -.155E+01 -.283E+02 -.181E-02 0.134E-02 0.982E-03 0.316E+02 0.742E+01 -.108E+04 -.522E+02 0.910E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 -.290E-02 -.228E-02 -.935E-03 0.193E+01 0.455E+00 -.787E+03 0.146E+02 0.218E+01 0.814E+03 -.165E+02 -.261E+01 -.267E+02 -.228E-02 -.192E-02 0.146E-02 -.330E+02 0.978E+01 -.108E+04 0.554E+02 0.737E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 -.208E-02 0.161E-02 0.183E-03 0.193E+01 0.455E+00 -.787E+03 0.146E+02 0.218E+01 0.814E+03 -.165E+02 -.261E+01 -.267E+02 -.228E-02 -.192E-02 0.146E-02 -.330E+02 0.978E+01 -.108E+04 0.554E+02 0.737E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 -.208E-02 0.161E-02 0.183E-03 -.314E+02 -.316E+02 -.110E+04 0.576E+02 0.355E+02 0.107E+04 -.262E+02 -.393E+01 0.328E+02 -.358E-02 0.284E-02 -.315E-02 0.571E+01 -.957E+01 -.395E+03 -.444E+01 0.250E+02 0.419E+03 -.124E+01 -.155E+02 -.247E+02 -.326E-02 0.361E-03 0.312E-02 -.314E+02 -.316E+02 -.110E+04 0.576E+02 0.355E+02 0.107E+04 -.262E+02 -.393E+01 0.328E+02 -.358E-02 0.284E-02 -.315E-02 0.571E+01 -.957E+01 -.395E+03 -.444E+01 0.250E+02 0.419E+03 -.124E+01 -.155E+02 -.247E+02 -.326E-02 0.361E-03 0.312E-02 0.101E+02 -.531E+02 -.247E+02 -.118E+02 0.595E+02 0.299E+02 0.177E+01 -.637E+01 -.510E+01 -.143E-03 0.265E-03 0.699E-03 0.158E+01 0.121E+02 0.173E+03 0.148E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.152E-03 -.190E-03 -.111E-02 0.101E+02 -.531E+02 -.247E+02 -.118E+02 0.595E+02 0.299E+02 0.177E+01 -.637E+01 -.510E+01 -.143E-03 0.265E-03 0.699E-03 0.158E+01 0.121E+02 0.173E+03 0.148E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.152E-03 -.190E-03 -.111E-02 -.496E+02 0.309E+02 -.408E+01 0.558E+02 -.353E+02 0.737E+01 -.616E+01 0.443E+01 -.326E+01 0.965E-04 -.133E-03 0.556E-03 0.408E+02 -.235E+02 0.136E+03 -.462E+02 0.285E+02 -.138E+03 0.537E+01 -.505E+01 0.222E+01 -.223E-03 -.312E-04 -.707E-03 -.496E+02 0.309E+02 -.408E+01 0.558E+02 -.353E+02 0.737E+01 -.616E+01 0.443E+01 -.326E+01 0.965E-04 -.133E-03 0.556E-03 0.408E+02 -.235E+02 0.136E+03 -.462E+02 0.285E+02 -.138E+03 0.537E+01 -.505E+01 0.222E+01 -.223E-03 -.312E-04 -.707E-03 0.562E+02 0.508E+02 0.572E+02 -.622E+02 -.558E+02 -.601E+02 0.601E+01 0.499E+01 0.288E+01 0.257E-03 0.150E-03 0.508E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.280E+00 0.143E-03 0.264E-04 -.698E-03 0.562E+02 0.508E+02 0.572E+02 -.622E+02 -.558E+02 -.601E+02 0.601E+01 0.499E+01 0.288E+01 0.257E-03 0.150E-03 0.508E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.280E+00 0.143E-03 0.264E-04 -.698E-03 0.255E+02 -.583E+02 0.221E+02 -.285E+02 0.657E+02 -.226E+02 0.293E+01 -.735E+01 0.585E+00 0.730E-04 -.157E-03 0.508E-03 -.903E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.605E+00 0.546E+01 0.474E+01 0.258E-04 0.188E-03 -.862E-03 0.255E+02 -.583E+02 0.221E+02 -.285E+02 0.657E+02 -.226E+02 0.293E+01 -.735E+01 0.585E+00 0.730E-04 -.157E-03 0.508E-03 -.903E+01 0.223E+02 0.190E+03 0.965E+01 -.277E+02 -.195E+03 -.605E+00 0.546E+01 0.474E+01 0.258E-04 0.188E-03 -.862E-03 -.682E+02 -.195E+02 0.736E+02 0.755E+02 0.209E+02 -.767E+02 -.726E+01 -.143E+01 0.306E+01 -.280E-04 -.370E-04 0.974E-04 0.884E+00 -.234E+01 0.162E+03 -.424E+01 0.288E+01 -.166E+03 0.336E+01 -.524E+00 0.469E+01 0.255E-03 0.541E-04 -.130E-03 -.682E+02 -.195E+02 0.736E+02 0.755E+02 0.209E+02 -.767E+02 -.726E+01 -.143E+01 0.306E+01 -.280E-04 -.370E-04 0.974E-04 0.884E+00 -.234E+01 0.162E+03 -.424E+01 0.288E+01 -.166E+03 0.336E+01 -.524E+00 0.469E+01 0.255E-03 0.541E-04 -.130E-03 0.296E+02 0.263E+02 0.825E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.194E-03 -.110E-03 -.222E-03 -.600E+02 -.337E+02 0.114E+03 0.668E+02 0.377E+02 -.116E+03 -.683E+01 -.395E+01 0.163E+01 -.318E-03 0.781E-04 -.330E-03 0.296E+02 0.263E+02 0.825E+02 -.318E+02 -.301E+02 -.863E+02 0.216E+01 0.382E+01 0.386E+01 -.194E-03 -.110E-03 -.222E-03 -.600E+02 -.337E+02 0.114E+03 0.668E+02 0.377E+02 -.116E+03 -.683E+01 -.395E+01 0.163E+01 -.318E-03 0.781E-04 -.330E-03 0.305E+01 -.210E+02 -.405E+02 -.424E+01 0.253E+02 0.348E+02 0.119E+01 -.428E+01 0.569E+01 0.917E-04 0.273E-03 0.489E-03 0.160E+02 0.627E+02 -.149E+03 -.163E+02 -.699E+02 0.147E+03 0.333E+00 0.719E+01 0.244E+01 -.688E-04 -.150E-03 0.718E-04 0.305E+01 -.210E+02 -.405E+02 -.424E+01 0.253E+02 0.348E+02 0.119E+01 -.428E+01 0.569E+01 0.917E-04 0.273E-03 0.489E-03 0.160E+02 0.627E+02 -.149E+03 -.163E+02 -.699E+02 0.147E+03 0.333E+00 0.719E+01 0.244E+01 -.688E-04 -.150E-03 0.718E-04 -.489E+02 0.137E+02 -.104E+03 0.552E+02 -.177E+02 0.102E+03 -.620E+01 0.398E+01 0.142E+01 0.300E-03 0.112E-03 0.312E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 0.280E-03 -.134E-03 0.111E-03 -.489E+02 0.137E+02 -.104E+03 0.552E+02 -.177E+02 0.102E+03 -.620E+01 0.398E+01 0.142E+01 0.300E-03 0.112E-03 0.312E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 0.280E-03 -.134E-03 0.111E-03 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.194E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.186E-04 -.140E-03 0.507E-03 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.206E+02 0.144E+03 0.656E+01 -.241E+01 0.315E+01 0.218E-03 0.740E-04 0.149E-03 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.194E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.186E-04 -.140E-03 0.507E-03 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.206E+02 0.144E+03 0.656E+01 -.241E+01 0.315E+01 0.218E-03 0.740E-04 0.149E-03 -.325E+01 -.138E+02 -.487E+02 0.435E+01 0.176E+02 0.435E+02 -.113E+01 -.378E+01 0.519E+01 -.757E-04 -.120E-03 0.583E-03 -.128E+02 0.654E+02 -.153E+03 0.129E+02 -.728E+02 0.151E+03 -.562E-01 0.744E+01 0.212E+01 0.772E-04 0.225E-03 -.286E-04 -.325E+01 -.138E+02 -.487E+02 0.435E+01 0.176E+02 0.435E+02 -.113E+01 -.378E+01 0.519E+01 -.757E-04 -.120E-03 0.583E-03 -.128E+02 0.654E+02 -.153E+03 0.129E+02 -.728E+02 0.151E+03 -.562E-01 0.744E+01 0.212E+01 0.772E-04 0.225E-03 -.286E-04 0.589E+02 -.560E+02 -.209E+03 -.649E+02 0.616E+02 0.211E+03 0.598E+01 -.559E+01 -.203E+01 -.107E-03 -.165E-03 -.175E-03 0.386E+02 0.109E+02 -.360E+01 -.453E+02 -.125E+02 -.474E+00 0.665E+01 0.161E+01 0.404E+01 -.167E-04 -.637E-04 0.796E-03 0.589E+02 -.560E+02 -.209E+03 -.649E+02 0.616E+02 0.211E+03 0.598E+01 -.559E+01 -.203E+01 -.107E-03 -.165E-03 -.175E-03 0.386E+02 0.109E+02 -.360E+01 -.453E+02 -.125E+02 -.474E+00 0.665E+01 0.161E+01 0.404E+01 -.167E-04 -.637E-04 0.796E-03 -.871E+01 0.530E+02 -.246E+03 0.957E+01 -.587E+02 0.252E+03 -.880E+00 0.573E+01 -.616E+01 0.227E-03 -.265E-03 -.212E-03 -.332E+02 0.223E+02 -.622E+01 0.395E+02 -.250E+02 0.234E+01 -.633E+01 0.271E+01 0.386E+01 -.295E-03 0.290E-04 0.727E-03 -.871E+01 0.530E+02 -.246E+03 0.957E+01 -.587E+02 0.252E+03 -.880E+00 0.573E+01 -.616E+01 0.227E-03 -.265E-03 -.212E-03 -.332E+02 0.223E+02 -.622E+01 0.395E+02 -.250E+02 0.234E+01 -.633E+01 0.271E+01 0.386E+01 -.295E-03 0.290E-04 0.727E-03 ----------------------------------------------------------------------------------------------- 0.917E-01 0.355E+02 0.151E+03 0.583E-12 0.462E-13 -.743E-12 -.731E-01 -.355E+02 -.151E+03 -.983E-02 -.392E-02 -.176E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21588 -0.12546 15.13860 0.017958 -0.008387 -0.008744 3.38936 4.82483 15.13860 0.017958 -0.008387 -0.008744 6.94343 9.13903 21.22511 -0.004379 -0.006703 -0.003836 3.33820 4.18874 21.22511 -0.004379 -0.006703 -0.003836 3.24458 8.19450 19.00848 0.018445 0.032431 0.006934 3.82630 1.51225 12.62559 0.003744 0.079487 0.040755 6.84981 3.24420 19.00848 0.018445 0.032431 0.006934 0.22107 6.46254 12.62559 0.003744 0.079487 0.040755 0.88479 2.45822 18.78755 0.006569 -0.026823 -0.006034 6.33251 7.39887 12.30653 0.017328 -0.003481 0.005458 4.49003 7.40851 18.78755 0.006569 -0.026823 -0.006034 2.72727 2.44858 12.30653 0.017328 -0.003481 0.005458 3.32719 8.74377 20.47935 -0.021809 -0.011920 0.005567 3.90928 0.35587 11.77133 0.014408 -0.070818 -0.055738 6.93243 3.79347 20.47935 -0.021809 -0.011920 0.005567 0.30404 5.30617 11.77133 0.014408 -0.070818 -0.055738 3.11384 9.34173 18.13925 -0.017779 -0.010978 -0.003275 3.58197 0.99343 14.09618 0.004329 -0.001983 0.014167 6.71908 4.39143 18.13925 -0.017779 -0.010978 -0.003275 -0.02326 5.94373 14.09618 0.004329 -0.001983 0.014167 2.08227 7.27603 18.95329 -0.008379 0.011813 -0.009577 5.12865 2.27932 12.70141 -0.012594 -0.005248 -0.001329 5.68750 2.32574 18.95329 -0.008379 0.011813 -0.009577 1.52342 7.22962 12.70141 -0.012594 -0.005248 -0.001329 1.13198 0.61066 16.57211 0.011229 -0.019835 -0.006030 5.43536 8.79206 14.20887 -0.010344 0.004520 -0.007804 4.73721 5.56095 16.57211 0.011229 -0.019835 -0.006030 1.83012 3.84176 14.20887 -0.010344 0.004520 -0.007804 1.85403 5.16103 16.63515 -0.004707 -0.049881 -0.000152 4.90380 4.59798 13.88799 -0.004547 -0.012103 -0.009855 5.45927 0.21074 16.63515 -0.004707 -0.049881 -0.000152 1.29856 9.54827 13.88799 -0.004547 -0.012103 -0.009855 0.53440 7.70775 15.88357 -0.008838 0.015963 0.016592 6.71580 1.88599 14.64165 0.026367 0.006873 -0.002683 4.13963 2.75745 15.88357 -0.008838 0.015963 0.016592 3.11056 6.83629 14.64165 0.026367 0.006873 -0.002683 1.27065 0.58956 20.65554 -0.023583 -0.017993 0.000995 1.24768 7.88484 21.99494 -0.010345 -0.019391 -0.006321 4.87588 5.53985 20.65554 -0.023583 -0.017993 0.000995 4.85291 2.93455 21.99494 -0.010345 -0.019391 -0.006321 1.76299 5.50489 20.77229 0.003719 0.009882 -0.017864 1.83956 2.91360 21.98148 0.020376 -0.013446 0.012027 5.36823 0.55459 20.77229 0.003719 0.009882 -0.017864 5.44479 7.86389 21.98148 0.020376 -0.013446 0.012027 3.43466 5.11501 23.15466 -0.016784 0.020541 -0.001177 3.30501 3.38132 19.39578 0.019032 0.003429 -0.000379 7.03990 0.16471 23.15466 -0.016784 0.020541 -0.001177 6.91024 8.33162 19.39578 0.019032 0.003429 -0.000379 0.93820 1.34314 17.18283 -0.005274 0.018388 0.012606 5.76459 8.25799 13.37238 0.006432 -0.000425 0.003811 4.54344 6.29344 17.18283 -0.005274 0.018388 0.012606 2.15936 3.30769 13.37238 0.006432 -0.000425 0.003811 1.85822 0.09876 16.97825 -0.008448 0.005947 -0.001262 4.74865 9.44608 13.91348 0.012796 -0.014377 0.004145 5.46346 5.04905 16.97825 -0.008448 0.005947 -0.001262 1.14342 4.49578 13.91348 0.012796 -0.014377 0.004145 1.13795 4.59090 16.29521 0.022573 0.011404 0.009551 5.75405 5.12713 13.91948 0.002193 -0.004804 -0.000758 4.74319 9.54120 16.29521 0.022573 0.011404 0.009551 2.14882 0.17683 13.91948 0.002193 -0.004804 -0.000758 1.47401 6.06920 16.55140 -0.005212 0.025663 -0.003534 5.00150 3.83720 13.24183 0.000617 0.015317 0.018739 5.07925 1.11890 16.55140 -0.005212 0.025663 -0.003534 1.39626 8.78749 13.24183 0.000617 0.015317 0.018739 1.42750 7.87914 15.50334 0.017935 0.000217 -0.006993 6.11314 1.99178 13.79969 -0.004676 0.009961 0.000359 5.03274 2.92885 15.50334 0.017935 0.000217 -0.006993 2.50791 6.94208 13.79969 -0.004676 0.009961 0.000359 0.17989 7.02701 15.17727 -0.003478 -0.004869 -0.006316 0.33680 2.36802 14.43184 -0.017252 -0.009898 0.007543 3.78513 2.07672 15.17727 -0.003478 -0.004869 -0.006316 3.94203 7.31832 14.43184 -0.017252 -0.009898 0.007543 1.11248 1.18241 19.85828 -0.003522 0.010148 -0.012866 1.21235 6.94710 21.66394 -0.000510 0.014906 -0.000399 4.71772 6.13270 19.85828 -0.003522 0.010148 -0.012866 4.81759 1.99680 21.66394 -0.000510 0.014906 -0.000399 2.09043 0.06040 20.45380 0.007928 -0.003669 0.008344 2.08758 8.20045 21.55689 0.014647 0.002394 0.003873 5.69566 5.01069 20.45380 0.007928 -0.003669 0.008344 5.69281 3.25016 21.55689 0.014647 0.002394 0.003873 0.95316 4.96088 20.55065 0.003778 0.000362 -0.000683 0.99229 3.21748 21.56235 -0.027413 0.002487 -0.013092 4.55840 0.01059 20.55065 0.003778 0.000362 -0.000683 4.59753 8.16777 21.56235 -0.027413 0.002487 -0.013092 1.93103 6.10217 19.95970 -0.004809 -0.011283 0.016234 1.84236 1.96381 21.69506 0.000110 0.016110 0.003506 5.53626 1.15187 19.95970 -0.004809 -0.011283 0.016234 5.44760 6.91410 21.69506 0.000110 0.016110 0.003506 2.73662 5.74260 23.41004 0.006186 0.002253 -0.004769 2.48430 3.17327 18.89057 -0.013550 0.004029 -0.001720 6.34185 0.79231 23.41004 0.006186 0.002253 -0.004769 6.08953 8.12357 18.89057 -0.013550 0.004029 -0.001720 -0.09341 -0.48283 23.87616 -0.014782 0.000239 -0.000353 0.48699 7.98670 18.90935 -0.005685 0.003550 0.002340 3.51182 4.46747 23.87616 -0.014782 0.000239 -0.000353 4.09223 3.03640 18.90935 -0.005685 0.003550 0.002340 ----------------------------------------------------------------------------------- total drift: 0.008736 -0.000613 -0.002990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7840606922 eV energy without entropy= -504.7840606917 energy(sigma->0) = -504.78406069 d Force = 0.8263862E-03[ 0.247E-03, 0.141E-02] d Energy = 0.8829757E-03-0.566E-04 d Force =-0.1428886E+02[-0.143E+02,-0.143E+02] d Ewald =-0.1428886E+02-0.909E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1570184E-04 (-0.1272693E-01) number of electron 320.0000007 magnetization augmentation part 24.2927525 magnetization free energy = -0.499469896308E+03 energy without entropy= -0.499469896308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2517825E-03 (-0.2855799E-03) number of electron 320.0000007 magnetization augmentation part 24.2931384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 1.0617 free energy = -0.499470148091E+03 energy without entropy= -0.499470148090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1711488E-04 (-0.7132139E-05) number of electron 320.0000007 magnetization augmentation part 24.2928398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 0.9806 1.8894 free energy = -0.499470130976E+03 energy without entropy= -0.499470130975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8095376E-06 (-0.4568847E-05) number of electron 320.0000007 magnetization augmentation part 24.2928398 magnetization free energy = -0.499470131785E+03 energy without entropy= -0.499470131785E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6429 2 -41.6429 3 -44.6114 4 -44.6114 5-100.0765 6 -96.0295 7-100.0765 8 -96.0295 9 -79.8424 10 -75.6975 11 -79.8424 12 -75.6975 13 -80.1734 14 -75.2980 15 -80.1734 16 -75.2980 17 -79.4068 18 -76.1745 19 -79.4068 20 -76.1745 21 -79.7660 22 -75.9323 23 -79.7660 24 -75.9323 25 -78.5544 26 -77.0860 27 -78.5544 28 -77.0860 29 -78.4189 30 -76.6460 31 -78.4189 32 -76.6460 33 -77.5491 34 -77.2925 35 -77.5491 36 -77.2925 37 -80.7535 38 -80.7372 39 -80.7535 40 -80.7372 41 -80.6997 42 -80.5546 43 -80.6997 44 -80.5546 45 -81.6553 46 -79.8969 47 -81.6553 48 -79.8969 49 -42.4930 50 -39.3723 51 -42.4930 52 -39.3723 53 -42.3269 54 -40.5063 55 -42.3269 56 -40.5063 57 -42.2922 58 -39.8318 59 -42.2922 60 -39.8318 61 -41.8736 62 -39.7532 63 -41.8736 64 -39.7532 65 -41.3760 66 -39.7114 67 -41.3760 68 -39.7114 69 -40.0189 70 -41.0161 71 -40.0189 72 -41.0161 73 -43.7597 74 -44.1779 75 -43.7597 76 -44.1779 77 -44.1116 78 -44.1264 79 -44.1116 80 -44.1264 81 -44.0194 82 -44.0970 83 -44.0194 84 -44.0970 85 -43.4434 86 -44.0240 87 -43.4434 88 -44.0240 89 -45.5108 90 -43.2858 91 -45.5108 92 -43.2858 93 -45.4773 94 -43.2429 95 -45.4773 96 -43.2429 E-fermi : -1.7131 XC(G=0): -4.2287 alpha+bet : -3.1374 Fermi energy: -1.7130502438 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5252 2.00000 2 -28.5073 2.00000 3 -26.3578 2.00000 4 -26.3486 2.00000 5 -25.7189 2.00000 6 -25.6229 2.00000 7 -25.5228 2.00000 8 -25.4412 2.00000 9 -25.4114 2.00000 10 -25.1819 2.00000 11 -25.0587 2.00000 12 -25.0127 2.00000 13 -24.6188 2.00000 14 -24.6112 2.00000 15 -24.4396 2.00000 16 -24.4175 2.00000 17 -24.3861 2.00000 18 -24.3656 2.00000 19 -24.3249 2.00000 20 -24.3124 2.00000 21 -24.1401 2.00000 22 -24.0366 2.00000 23 -23.3177 2.00000 24 -23.2935 2.00000 25 -23.1485 2.00000 26 -23.1466 2.00000 27 -22.1705 2.00000 28 -22.1702 2.00000 29 -21.8309 2.00000 30 -21.8229 2.00000 31 -21.6182 2.00000 32 -21.5342 2.00000 33 -21.3006 2.00000 34 -21.1900 2.00000 35 -20.3783 2.00000 36 -20.3182 2.00000 37 -20.2852 2.00000 38 -20.2558 2.00000 39 -20.1053 2.00000 40 -20.0268 2.00000 41 -14.8383 2.00000 42 -14.4408 2.00000 43 -14.2181 2.00000 44 -14.1955 2.00000 45 -13.8567 2.00000 46 -13.7311 2.00000 47 -13.4647 2.00000 48 -13.1317 2.00000 49 -12.9597 2.00000 50 -12.8416 2.00000 51 -12.8309 2.00000 52 -12.8029 2.00000 53 -12.5990 2.00000 54 -12.5652 2.00000 55 -12.0658 2.00000 56 -11.8542 2.00000 57 -11.7690 2.00000 58 -11.6324 2.00000 59 -11.5787 2.00000 60 -11.3368 2.00000 61 -11.3065 2.00000 62 -11.2197 2.00000 63 -11.0287 2.00000 64 -10.8508 2.00000 65 -10.8153 2.00000 66 -10.7220 2.00000 67 -10.6955 2.00000 68 -10.6900 2.00000 69 -10.5856 2.00000 70 -10.4668 2.00000 71 -10.4006 2.00000 72 -10.2254 2.00000 73 -10.1633 2.00000 74 -10.0533 2.00000 75 -10.0321 2.00000 76 -10.0179 2.00000 77 -9.9759 2.00000 78 -9.7780 2.00000 79 -9.7551 2.00000 80 -9.7464 2.00000 81 -9.7342 2.00000 82 -9.6134 2.00000 83 -9.6022 2.00000 84 -9.4850 2.00000 85 -9.1732 2.00000 86 -8.8785 2.00000 87 -8.7185 2.00000 88 -8.6879 2.00000 89 -8.5041 2.00000 90 -8.4869 2.00000 91 -8.4822 2.00000 92 -8.3572 2.00000 93 -8.3513 2.00000 94 -8.3159 2.00000 95 -8.2089 2.00000 96 -8.1563 2.00000 97 -8.0890 2.00000 98 -8.0833 2.00000 99 -7.9696 2.00000 100 -7.9666 2.00000 101 -7.9053 2.00000 102 -7.8972 2.00000 103 -7.8910 2.00000 104 -7.8407 2.00000 105 -7.8128 2.00000 106 -7.8099 2.00000 107 -7.7477 2.00000 108 -7.7373 2.00000 109 -7.7183 2.00000 110 -7.5174 2.00000 111 -7.5121 2.00000 112 -7.4750 2.00000 113 -7.4462 2.00000 114 -7.3159 2.00000 115 -7.1356 2.00000 116 -6.9365 2.00000 117 -6.8012 2.00000 118 -6.7774 2.00000 119 -6.7587 2.00000 120 -6.7130 2.00000 121 -6.7085 2.00000 122 -6.6772 2.00000 123 -6.4874 2.00000 124 -6.4861 2.00000 125 -6.3357 2.00000 126 -6.3225 2.00000 127 -6.2293 2.00000 128 -6.2241 2.00000 129 -6.1774 2.00000 130 -6.0473 2.00000 131 -6.0366 2.00000 132 -5.9758 2.00000 133 -5.3870 2.00000 134 -5.3180 2.00000 135 -5.3179 2.00000 136 -5.2064 2.00000 137 -5.0329 2.00000 138 -4.9690 2.00000 139 -4.8467 2.00000 140 -4.7641 2.00000 141 -4.5066 2.00000 142 -4.4825 2.00000 143 -4.4280 2.00000 144 -4.2832 2.00000 145 -4.2671 2.00000 146 -4.1537 2.00000 147 -3.9278 2.00000 148 -3.9035 2.00000 149 -3.8064 2.00000 150 -3.8005 2.00000 151 -3.7002 2.00000 152 -3.6782 2.00000 153 -3.5626 2.00000 154 -3.4258 2.00000 155 -2.4648 2.00000 156 -2.4028 2.00000 157 -2.2493 2.00000 158 -2.1466 2.00000 159 -1.9465 2.00000 160 -1.9203 2.00000 161 -1.5081 0.00000 162 -0.2955 0.00000 163 0.0007 0.00000 164 0.3629 0.00000 165 1.0404 0.00000 166 1.2566 0.00000 167 1.5127 0.00000 168 1.8523 0.00000 169 1.9704 0.00000 170 1.9776 0.00000 171 1.9966 0.00000 172 2.2484 0.00000 173 2.4595 0.00000 174 2.5121 0.00000 175 2.6872 0.00000 176 2.7857 0.00000 177 2.8767 0.00000 178 2.9559 0.00000 179 3.0008 0.00000 180 3.0114 0.00000 181 3.0165 0.00000 182 3.1735 0.00000 183 3.2000 0.00000 184 3.2919 0.00000 185 3.3787 0.00000 186 3.4852 0.00000 187 3.5640 0.00000 188 3.7559 0.00000 189 3.7799 0.00000 190 3.7933 0.00000 191 3.8106 0.00000 192 3.9497 0.00000 193 4.1304 0.00000 194 4.1398 0.00000 195 4.1533 0.00000 196 4.2202 0.00000 197 4.2918 0.00000 198 4.4727 0.00000 199 4.5353 0.00000 200 4.6256 0.00000 201 4.7122 0.00000 202 4.9825 0.00000 203 4.9858 0.00000 204 5.0547 0.00000 205 5.1696 0.00000 206 5.2399 0.00000 207 5.2937 0.00000 208 5.2940 0.00000 209 5.3413 0.00000 210 5.3548 0.00000 211 5.4815 0.00000 212 5.5087 0.00000 213 5.5672 0.00000 214 5.5881 0.00000 215 5.6529 0.00000 216 5.6620 0.00000 217 5.7411 0.00000 218 5.7947 0.00000 219 5.8144 0.00000 220 5.8764 0.00000 221 5.8927 0.00000 222 5.9734 0.00000 223 5.9811 0.00000 224 6.0734 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5186 2.00000 2 -28.5096 2.00000 3 -26.3551 2.00000 4 -26.3505 2.00000 5 -25.7003 2.00000 6 -25.6546 2.00000 7 -25.4988 2.00000 8 -25.4599 2.00000 9 -25.3650 2.00000 10 -25.2509 2.00000 11 -25.0518 2.00000 12 -25.0300 2.00000 13 -24.6746 2.00000 14 -24.6620 2.00000 15 -24.4336 2.00000 16 -24.4306 2.00000 17 -24.4223 2.00000 18 -24.4167 2.00000 19 -24.2127 2.00000 20 -24.1822 2.00000 21 -24.1175 2.00000 22 -24.0412 2.00000 23 -23.3128 2.00000 24 -23.3006 2.00000 25 -23.1481 2.00000 26 -23.1471 2.00000 27 -22.1675 2.00000 28 -22.1670 2.00000 29 -21.8584 2.00000 30 -21.8573 2.00000 31 -21.5737 2.00000 32 -21.5312 2.00000 33 -21.2648 2.00000 34 -21.2126 2.00000 35 -20.3593 2.00000 36 -20.3243 2.00000 37 -20.2912 2.00000 38 -20.2811 2.00000 39 -20.0792 2.00000 40 -20.0403 2.00000 41 -14.8118 2.00000 42 -14.6348 2.00000 43 -14.2129 2.00000 44 -14.2011 2.00000 45 -13.8616 2.00000 46 -13.7831 2.00000 47 -13.3215 2.00000 48 -13.2635 2.00000 49 -13.0803 2.00000 50 -13.0196 2.00000 51 -12.7781 2.00000 52 -12.7491 2.00000 53 -12.5722 2.00000 54 -12.5045 2.00000 55 -11.9801 2.00000 56 -11.9281 2.00000 57 -11.5960 2.00000 58 -11.5224 2.00000 59 -11.4836 2.00000 60 -11.2838 2.00000 61 -11.2564 2.00000 62 -11.2270 2.00000 63 -10.9776 2.00000 64 -10.8666 2.00000 65 -10.8172 2.00000 66 -10.7708 2.00000 67 -10.7310 2.00000 68 -10.6416 2.00000 69 -10.5710 2.00000 70 -10.4788 2.00000 71 -10.2879 2.00000 72 -10.2114 2.00000 73 -10.1073 2.00000 74 -10.0693 2.00000 75 -10.0342 2.00000 76 -9.9939 2.00000 77 -9.9669 2.00000 78 -9.9651 2.00000 79 -9.7717 2.00000 80 -9.7547 2.00000 81 -9.6891 2.00000 82 -9.5824 2.00000 83 -9.5572 2.00000 84 -9.4568 2.00000 85 -9.1242 2.00000 86 -8.8821 2.00000 87 -8.8078 2.00000 88 -8.7089 2.00000 89 -8.5707 2.00000 90 -8.5458 2.00000 91 -8.3933 2.00000 92 -8.3641 2.00000 93 -8.3156 2.00000 94 -8.2819 2.00000 95 -8.2045 2.00000 96 -8.1244 2.00000 97 -8.0954 2.00000 98 -8.0869 2.00000 99 -8.0544 2.00000 100 -8.0309 2.00000 101 -8.0075 2.00000 102 -7.9694 2.00000 103 -7.9318 2.00000 104 -7.8264 2.00000 105 -7.8088 2.00000 106 -7.7554 2.00000 107 -7.7399 2.00000 108 -7.6993 2.00000 109 -7.6501 2.00000 110 -7.5341 2.00000 111 -7.4934 2.00000 112 -7.4892 2.00000 113 -7.4511 2.00000 114 -7.4411 2.00000 115 -7.0715 2.00000 116 -7.0274 2.00000 117 -6.8267 2.00000 118 -6.8146 2.00000 119 -6.7308 2.00000 120 -6.7129 2.00000 121 -6.6797 2.00000 122 -6.6320 2.00000 123 -6.4181 2.00000 124 -6.4035 2.00000 125 -6.3432 2.00000 126 -6.3302 2.00000 127 -6.2852 2.00000 128 -6.1991 2.00000 129 -6.1751 2.00000 130 -6.1603 2.00000 131 -6.0905 2.00000 132 -6.0661 2.00000 133 -5.3925 2.00000 134 -5.3607 2.00000 135 -5.3025 2.00000 136 -5.2174 2.00000 137 -5.0081 2.00000 138 -4.9712 2.00000 139 -4.8307 2.00000 140 -4.7966 2.00000 141 -4.4996 2.00000 142 -4.4989 2.00000 143 -4.3687 2.00000 144 -4.3105 2.00000 145 -4.2718 2.00000 146 -4.2290 2.00000 147 -3.9414 2.00000 148 -3.9345 2.00000 149 -3.7845 2.00000 150 -3.7709 2.00000 151 -3.7010 2.00000 152 -3.6992 2.00000 153 -3.5179 2.00000 154 -3.4499 2.00000 155 -2.4356 2.00000 156 -2.4062 2.00000 157 -2.2200 2.00000 158 -2.1693 2.00000 159 -1.9472 2.00000 160 -1.9348 2.00000 161 -1.1610 0.00000 162 -0.4509 0.00000 163 0.3465 0.00000 164 0.4479 0.00000 165 0.7544 0.00000 166 1.1691 0.00000 167 1.5088 0.00000 168 1.6354 0.00000 169 1.8151 0.00000 170 1.8652 0.00000 171 2.1902 0.00000 172 2.3574 0.00000 173 2.4738 0.00000 174 2.4895 0.00000 175 2.5918 0.00000 176 2.7432 0.00000 177 2.7820 0.00000 178 2.9226 0.00000 179 3.0815 0.00000 180 3.0898 0.00000 181 3.1346 0.00000 182 3.1692 0.00000 183 3.3130 0.00000 184 3.3853 0.00000 185 3.3866 0.00000 186 3.4912 0.00000 187 3.5399 0.00000 188 3.6968 0.00000 189 3.7896 0.00000 190 3.8414 0.00000 191 3.9115 0.00000 192 4.0533 0.00000 193 4.2010 0.00000 194 4.2541 0.00000 195 4.3108 0.00000 196 4.3737 0.00000 197 4.4627 0.00000 198 4.5229 0.00000 199 4.6379 0.00000 200 4.6470 0.00000 201 4.8193 0.00000 202 4.8250 0.00000 203 4.8874 0.00000 204 4.9961 0.00000 205 5.0266 0.00000 206 5.1237 0.00000 207 5.1605 0.00000 208 5.2262 0.00000 209 5.3006 0.00000 210 5.4102 0.00000 211 5.4294 0.00000 212 5.5083 0.00000 213 5.5473 0.00000 214 5.5616 0.00000 215 5.6658 0.00000 216 5.6774 0.00000 217 5.7547 0.00000 218 5.7959 0.00000 219 5.8055 0.00000 220 5.8498 0.00000 221 5.9084 0.00000 222 5.9364 0.00000 223 6.0249 0.00000 224 6.0331 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5163 2.00000 2 -28.5163 2.00000 3 -26.3531 2.00000 4 -26.3531 2.00000 5 -25.6652 2.00000 6 -25.6652 2.00000 7 -25.5389 2.00000 8 -25.5389 2.00000 9 -25.2145 2.00000 10 -25.2145 2.00000 11 -25.0722 2.00000 12 -25.0722 2.00000 13 -24.6133 2.00000 14 -24.6133 2.00000 15 -24.4286 2.00000 16 -24.4286 2.00000 17 -24.3754 2.00000 18 -24.3754 2.00000 19 -24.3193 2.00000 20 -24.3193 2.00000 21 -24.0839 2.00000 22 -24.0839 2.00000 23 -23.3060 2.00000 24 -23.3060 2.00000 25 -23.1477 2.00000 26 -23.1477 2.00000 27 -22.1704 2.00000 28 -22.1704 2.00000 29 -21.8283 2.00000 30 -21.8283 2.00000 31 -21.5741 2.00000 32 -21.5741 2.00000 33 -21.2496 2.00000 34 -21.2496 2.00000 35 -20.3442 2.00000 36 -20.3442 2.00000 37 -20.2699 2.00000 38 -20.2699 2.00000 39 -20.0670 2.00000 40 -20.0670 2.00000 41 -14.6921 2.00000 42 -14.6921 2.00000 43 -14.2072 2.00000 44 -14.2072 2.00000 45 -13.6213 2.00000 46 -13.6213 2.00000 47 -13.4310 2.00000 48 -13.4310 2.00000 49 -12.9058 2.00000 50 -12.9058 2.00000 51 -12.8162 2.00000 52 -12.8162 2.00000 53 -12.6232 2.00000 54 -12.6232 2.00000 55 -11.9099 2.00000 56 -11.9099 2.00000 57 -11.6426 2.00000 58 -11.6426 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2879 2.00000 62 -11.2879 2.00000 63 -10.9152 2.00000 64 -10.9152 2.00000 65 -10.7725 2.00000 66 -10.7725 2.00000 67 -10.7480 2.00000 68 -10.7480 2.00000 69 -10.5684 2.00000 70 -10.5684 2.00000 71 -10.2856 2.00000 72 -10.2856 2.00000 73 -10.0836 2.00000 74 -10.0836 2.00000 75 -10.0222 2.00000 76 -10.0222 2.00000 77 -9.8318 2.00000 78 -9.8318 2.00000 79 -9.7304 2.00000 80 -9.7304 2.00000 81 -9.7031 2.00000 82 -9.7031 2.00000 83 -9.5724 2.00000 84 -9.5724 2.00000 85 -8.9935 2.00000 86 -8.9935 2.00000 87 -8.7003 2.00000 88 -8.7003 2.00000 89 -8.5116 2.00000 90 -8.5116 2.00000 91 -8.4464 2.00000 92 -8.4464 2.00000 93 -8.3268 2.00000 94 -8.3268 2.00000 95 -8.1495 2.00000 96 -8.1495 2.00000 97 -8.0872 2.00000 98 -8.0872 2.00000 99 -8.0128 2.00000 100 -8.0128 2.00000 101 -7.9473 2.00000 102 -7.9473 2.00000 103 -7.8449 2.00000 104 -7.8449 2.00000 105 -7.7555 2.00000 106 -7.7555 2.00000 107 -7.7271 2.00000 108 -7.7271 2.00000 109 -7.5669 2.00000 110 -7.5669 2.00000 111 -7.4761 2.00000 112 -7.4761 2.00000 113 -7.4474 2.00000 114 -7.4474 2.00000 115 -7.0839 2.00000 116 -7.0839 2.00000 117 -6.8720 2.00000 118 -6.8720 2.00000 119 -6.7077 2.00000 120 -6.7077 2.00000 121 -6.6733 2.00000 122 -6.6733 2.00000 123 -6.4410 2.00000 124 -6.4410 2.00000 125 -6.3054 2.00000 126 -6.3054 2.00000 127 -6.2047 2.00000 128 -6.2047 2.00000 129 -6.1502 2.00000 130 -6.1502 2.00000 131 -6.0127 2.00000 132 -6.0127 2.00000 133 -5.3307 2.00000 134 -5.3307 2.00000 135 -5.2535 2.00000 136 -5.2535 2.00000 137 -5.0154 2.00000 138 -5.0154 2.00000 139 -4.7984 2.00000 140 -4.7984 2.00000 141 -4.4834 2.00000 142 -4.4834 2.00000 143 -4.3309 2.00000 144 -4.3309 2.00000 145 -4.2593 2.00000 146 -4.2593 2.00000 147 -3.9314 2.00000 148 -3.9314 2.00000 149 -3.7719 2.00000 150 -3.7719 2.00000 151 -3.7188 2.00000 152 -3.7188 2.00000 153 -3.4871 2.00000 154 -3.4871 2.00000 155 -2.4253 2.00000 156 -2.4253 2.00000 157 -2.1977 2.00000 158 -2.1977 2.00000 159 -1.9392 2.00000 160 -1.9392 2.00000 161 -1.0859 0.00000 162 -1.0859 0.00000 163 0.4122 0.00000 164 0.4122 0.00000 165 1.2315 0.00000 166 1.2315 0.00000 167 1.5801 0.00000 168 1.5801 0.00000 169 1.9057 0.00000 170 1.9057 0.00000 171 2.1712 0.00000 172 2.1712 0.00000 173 2.4852 0.00000 174 2.4852 0.00000 175 2.6633 0.00000 176 2.6633 0.00000 177 2.9152 0.00000 178 2.9152 0.00000 179 3.0173 0.00000 180 3.0173 0.00000 181 3.1121 0.00000 182 3.1121 0.00000 183 3.2389 0.00000 184 3.2389 0.00000 185 3.4263 0.00000 186 3.4263 0.00000 187 3.6021 0.00000 188 3.6021 0.00000 189 3.7496 0.00000 190 3.7496 0.00000 191 3.9371 0.00000 192 3.9371 0.00000 193 4.2896 0.00000 194 4.2896 0.00000 195 4.4103 0.00000 196 4.4103 0.00000 197 4.5024 0.00000 198 4.5024 0.00000 199 4.6163 0.00000 200 4.6163 0.00000 201 4.7806 0.00000 202 4.7806 0.00000 203 4.9493 0.00000 204 4.9493 0.00000 205 5.0095 0.00000 206 5.0095 0.00000 207 5.2042 0.00000 208 5.2042 0.00000 209 5.2335 0.00000 210 5.2335 0.00000 211 5.4574 0.00000 212 5.4574 0.00000 213 5.5377 0.00000 214 5.5377 0.00000 215 5.6317 0.00000 216 5.6317 0.00000 217 5.7058 0.00000 218 5.7058 0.00000 219 5.8437 0.00000 220 5.8437 0.00000 221 5.9278 0.00000 222 5.9278 0.00000 223 5.9854 0.00000 224 5.9854 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5143 2.00000 2 -28.5139 2.00000 3 -26.3538 2.00000 4 -26.3516 2.00000 5 -25.6608 2.00000 6 -25.6441 2.00000 7 -25.5642 2.00000 8 -25.5532 2.00000 9 -25.2120 2.00000 10 -25.1931 2.00000 11 -25.0917 2.00000 12 -25.0866 2.00000 13 -24.6798 2.00000 14 -24.6757 2.00000 15 -24.4287 2.00000 16 -24.4284 2.00000 17 -24.4261 2.00000 18 -24.4148 2.00000 19 -24.1999 2.00000 20 -24.1987 2.00000 21 -24.0753 2.00000 22 -24.0716 2.00000 23 -23.3136 2.00000 24 -23.2993 2.00000 25 -23.1492 2.00000 26 -23.1469 2.00000 27 -22.1693 2.00000 28 -22.1653 2.00000 29 -21.8660 2.00000 30 -21.8549 2.00000 31 -21.5622 2.00000 32 -21.5295 2.00000 33 -21.2701 2.00000 34 -21.2153 2.00000 35 -20.3604 2.00000 36 -20.3261 2.00000 37 -20.2852 2.00000 38 -20.2837 2.00000 39 -20.0862 2.00000 40 -20.0335 2.00000 41 -14.7659 2.00000 42 -14.7166 2.00000 43 -14.2156 2.00000 44 -14.1987 2.00000 45 -13.7344 2.00000 46 -13.7194 2.00000 47 -13.4115 2.00000 48 -13.3539 2.00000 49 -13.0802 2.00000 50 -13.0401 2.00000 51 -12.8078 2.00000 52 -12.7398 2.00000 53 -12.5488 2.00000 54 -12.5440 2.00000 55 -11.8627 2.00000 56 -11.7733 2.00000 57 -11.6814 2.00000 58 -11.6508 2.00000 59 -11.4471 2.00000 60 -11.3230 2.00000 61 -11.2981 2.00000 62 -11.1385 2.00000 63 -10.9729 2.00000 64 -10.8838 2.00000 65 -10.8094 2.00000 66 -10.8007 2.00000 67 -10.7473 2.00000 68 -10.6607 2.00000 69 -10.5991 2.00000 70 -10.4395 2.00000 71 -10.2358 2.00000 72 -10.2169 2.00000 73 -10.0771 2.00000 74 -10.0771 2.00000 75 -10.0307 2.00000 76 -9.9882 2.00000 77 -9.9769 2.00000 78 -9.9358 2.00000 79 -9.7366 2.00000 80 -9.6859 2.00000 81 -9.6810 2.00000 82 -9.6766 2.00000 83 -9.5462 2.00000 84 -9.5313 2.00000 85 -9.0749 2.00000 86 -9.0213 2.00000 87 -8.7522 2.00000 88 -8.7374 2.00000 89 -8.6166 2.00000 90 -8.5560 2.00000 91 -8.3949 2.00000 92 -8.3723 2.00000 93 -8.2888 2.00000 94 -8.2806 2.00000 95 -8.1670 2.00000 96 -8.1647 2.00000 97 -8.1045 2.00000 98 -8.0957 2.00000 99 -8.0462 2.00000 100 -8.0430 2.00000 101 -7.9803 2.00000 102 -7.9681 2.00000 103 -7.8808 2.00000 104 -7.8455 2.00000 105 -7.7722 2.00000 106 -7.7502 2.00000 107 -7.6633 2.00000 108 -7.6546 2.00000 109 -7.5845 2.00000 110 -7.5570 2.00000 111 -7.5531 2.00000 112 -7.4658 2.00000 113 -7.4471 2.00000 114 -7.4029 2.00000 115 -7.1720 2.00000 116 -7.0287 2.00000 117 -6.9775 2.00000 118 -6.7591 2.00000 119 -6.7329 2.00000 120 -6.7179 2.00000 121 -6.6663 2.00000 122 -6.6428 2.00000 123 -6.4643 2.00000 124 -6.3810 2.00000 125 -6.3496 2.00000 126 -6.2799 2.00000 127 -6.2607 2.00000 128 -6.2193 2.00000 129 -6.1771 2.00000 130 -6.1646 2.00000 131 -6.0793 2.00000 132 -6.0687 2.00000 133 -5.4197 2.00000 134 -5.3367 2.00000 135 -5.2922 2.00000 136 -5.1939 2.00000 137 -5.0155 2.00000 138 -4.9466 2.00000 139 -4.8404 2.00000 140 -4.8309 2.00000 141 -4.5344 2.00000 142 -4.4242 2.00000 143 -4.3902 2.00000 144 -4.3305 2.00000 145 -4.2509 2.00000 146 -4.2333 2.00000 147 -3.9428 2.00000 148 -3.9267 2.00000 149 -3.8251 2.00000 150 -3.7440 2.00000 151 -3.7117 2.00000 152 -3.7106 2.00000 153 -3.4995 2.00000 154 -3.4476 2.00000 155 -2.4458 2.00000 156 -2.4055 2.00000 157 -2.2276 2.00000 158 -2.1558 2.00000 159 -1.9472 2.00000 160 -1.9305 2.00000 161 -0.8937 0.00000 162 -0.7477 0.00000 163 0.2197 0.00000 164 0.3213 0.00000 165 0.9331 0.00000 166 1.0860 0.00000 167 1.5422 0.00000 168 1.6962 0.00000 169 2.0587 0.00000 170 2.1047 0.00000 171 2.1490 0.00000 172 2.3032 0.00000 173 2.4840 0.00000 174 2.5643 0.00000 175 2.6621 0.00000 176 2.6794 0.00000 177 2.8436 0.00000 178 2.9341 0.00000 179 3.0040 0.00000 180 3.1245 0.00000 181 3.1418 0.00000 182 3.1802 0.00000 183 3.2480 0.00000 184 3.2739 0.00000 185 3.3448 0.00000 186 3.4452 0.00000 187 3.5911 0.00000 188 3.6254 0.00000 189 3.7193 0.00000 190 3.7257 0.00000 191 3.9112 0.00000 192 3.9393 0.00000 193 4.1734 0.00000 194 4.1833 0.00000 195 4.3421 0.00000 196 4.4079 0.00000 197 4.5086 0.00000 198 4.5117 0.00000 199 4.6758 0.00000 200 4.7001 0.00000 201 4.8051 0.00000 202 4.8628 0.00000 203 4.8646 0.00000 204 4.9873 0.00000 205 5.0129 0.00000 206 5.0161 0.00000 207 5.0643 0.00000 208 5.2037 0.00000 209 5.2620 0.00000 210 5.3620 0.00000 211 5.4160 0.00000 212 5.5011 0.00000 213 5.6073 0.00000 214 5.6120 0.00000 215 5.6636 0.00000 216 5.6680 0.00000 217 5.7085 0.00000 218 5.7356 0.00000 219 5.7761 0.00000 220 5.8484 0.00000 221 5.8815 0.00000 222 5.8868 0.00000 223 5.9483 0.00000 224 6.0178 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289080 Edisp (eV): -5.31443 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78793.68889 79198.75333-85709.88040 -392.46906 387.40045 323.02278 Hartree 83576.44512 83914.85991-77951.97397 -199.82945 188.61426 187.67146 E(xc) -1470.75323 -1470.10775 -1473.77535 -0.93742 1.03964 0.86710 Local ************************159297.48606 555.63214 -536.54378 -483.87347 n-local -842.97891 -835.54086 -856.95305 -2.92988 0.80947 1.10095 augment 207.26522 208.77362 219.92842 2.33663 -2.55515 -1.64238 Kinetic 6070.30861 6078.64298 6265.29204 38.45840 -38.31014 -28.14182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71938 -6.47031 -5.84661 0.08292 -0.11540 -0.01133 ------------------------------------------------------------------------------------- Total 3.04170 1.03053 -2.98420 0.34430 0.33935 -1.00673 in kB 2.62561 0.88956 -2.57597 0.29720 0.29293 -0.86901 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.314E+01 0.171E+01 0.145E+03 -.255E+01 -.118E+01 -.146E+03 -.572E+00 -.555E+00 0.150E+01 -.408E-03 0.778E-04 0.300E-04 0.314E+01 0.171E+01 0.145E+03 -.255E+01 -.118E+01 -.146E+03 -.572E+00 -.555E+00 0.150E+01 -.408E-03 0.778E-04 0.300E-04 -.188E+00 0.340E+00 -.279E+03 -.522E-01 -.986E+00 0.278E+03 0.240E+00 0.650E+00 0.106E+01 -.617E-04 -.308E-03 0.194E-03 -.188E+00 0.340E+00 -.279E+03 -.522E-01 -.986E+00 0.278E+03 0.240E+00 0.650E+00 0.106E+01 -.617E-04 -.308E-03 0.194E-03 -.823E+01 -.598E+01 -.289E+03 0.700E+01 0.754E+01 0.283E+03 0.124E+01 -.154E+01 0.590E+01 -.164E-02 0.741E-03 0.163E-02 0.506E+01 0.182E+01 0.992E+03 -.628E+01 -.476E+01 -.998E+03 0.122E+01 0.295E+01 0.617E+01 0.584E-02 0.285E-02 -.576E-03 -.823E+01 -.598E+01 -.289E+03 0.700E+01 0.754E+01 0.283E+03 0.124E+01 -.154E+01 0.590E+01 -.164E-02 0.741E-03 0.163E-02 0.506E+01 0.182E+01 0.992E+03 -.628E+01 -.476E+01 -.998E+03 0.122E+01 0.295E+01 0.617E+01 0.584E-02 0.285E-02 -.576E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.129E-02 0.183E-02 0.229E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.758E-03 0.611E-04 -.173E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.129E-02 0.183E-02 0.229E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.758E-03 0.611E-04 -.173E-02 -.144E+02 -.883E+02 -.860E+03 0.163E+02 0.991E+02 0.891E+03 -.187E+01 -.108E+02 -.305E+02 0.120E-02 0.486E-03 0.121E-02 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.293E+01 0.422E+02 0.330E+02 -.376E-03 -.815E-03 -.239E-02 -.144E+02 -.883E+02 -.860E+03 0.163E+02 0.991E+02 0.891E+03 -.187E+01 -.108E+02 -.305E+02 0.120E-02 0.486E-03 0.121E-02 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.293E+01 0.422E+02 0.330E+02 -.376E-03 -.815E-03 -.239E-02 0.660E+01 -.203E+03 0.332E+02 -.866E+01 0.244E+03 -.638E+02 0.205E+01 -.410E+02 0.306E+02 0.904E-03 0.452E-03 0.137E-02 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.658E-05 -.714E-03 -.846E-04 0.660E+01 -.203E+03 0.332E+02 -.866E+01 0.244E+03 -.638E+02 0.205E+01 -.410E+02 0.306E+02 0.904E-03 0.452E-03 0.137E-02 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.658E-05 -.714E-03 -.846E-04 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.811E+01 -.338E-02 -.254E-02 0.139E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 0.633E-02 0.319E-02 -.194E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.811E+01 -.338E-02 -.254E-02 0.139E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 0.633E-02 0.319E-02 -.194E-02 -.553E+01 -.162E+02 0.197E+03 -.930E+01 0.103E+02 -.232E+03 0.148E+02 0.594E+01 0.350E+02 -.189E-03 -.622E-03 0.946E-03 0.164E+02 0.305E+02 0.596E+03 -.741E+01 -.418E+02 -.570E+03 -.901E+01 0.113E+02 -.264E+02 -.209E-04 0.472E-04 0.154E-03 -.553E+01 -.162E+02 0.197E+03 -.930E+01 0.103E+02 -.232E+03 0.148E+02 0.594E+01 0.350E+02 -.189E-03 -.622E-03 0.946E-03 0.164E+02 0.305E+02 0.596E+03 -.741E+01 -.418E+02 -.570E+03 -.901E+01 0.113E+02 -.264E+02 -.209E-04 0.472E-04 0.154E-03 -.374E+02 0.403E+02 0.937E+02 0.731E+02 -.502E+02 -.741E+02 -.357E+02 0.979E+01 -.195E+02 0.275E-03 -.318E-02 0.126E-02 0.447E+02 -.545E+02 0.732E+03 -.675E+02 0.615E+02 -.721E+03 0.228E+02 -.704E+01 -.117E+02 0.799E-03 -.147E-02 -.157E-02 -.374E+02 0.403E+02 0.937E+02 0.731E+02 -.502E+02 -.741E+02 -.357E+02 0.979E+01 -.195E+02 0.275E-03 -.318E-02 0.126E-02 0.447E+02 -.545E+02 0.732E+03 -.675E+02 0.615E+02 -.721E+03 0.228E+02 -.704E+01 -.117E+02 0.799E-03 -.147E-02 -.157E-02 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.388E+02 -.140E+03 0.208E+02 -.914E+01 -.310E+02 0.443E-03 0.117E-02 0.145E-03 -.578E+02 -.957E+01 0.519E+03 0.441E+02 -.345E+01 -.493E+03 0.137E+02 0.130E+02 -.266E+02 -.427E-03 0.880E-03 -.782E-03 0.554E+02 -.297E+02 0.171E+03 -.762E+02 0.388E+02 -.140E+03 0.208E+02 -.914E+01 -.310E+02 0.443E-03 0.117E-02 0.145E-03 -.578E+02 -.957E+01 0.519E+03 0.441E+02 -.345E+01 -.493E+03 0.137E+02 0.130E+02 -.266E+02 -.427E-03 0.880E-03 -.782E-03 0.329E+01 -.690E+01 -.757E+03 -.209E+02 0.841E+01 0.785E+03 0.176E+02 -.151E+01 -.282E+02 0.356E-03 0.721E-03 0.126E-02 0.316E+02 0.740E+01 -.108E+04 -.522E+02 0.914E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.987E-03 -.190E-02 -.812E-03 0.329E+01 -.690E+01 -.757E+03 -.209E+02 0.841E+01 0.785E+03 0.176E+02 -.151E+01 -.282E+02 0.356E-03 0.721E-03 0.126E-02 0.316E+02 0.740E+01 -.108E+04 -.522E+02 0.914E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.987E-03 -.190E-02 -.812E-03 0.192E+01 0.461E+00 -.787E+03 0.146E+02 0.215E+01 0.814E+03 -.165E+02 -.259E+01 -.267E+02 -.151E-02 0.356E-03 -.230E-03 -.330E+02 0.976E+01 -.108E+04 0.553E+02 0.742E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.487E-03 -.130E-03 -.929E-04 0.192E+01 0.461E+00 -.787E+03 0.146E+02 0.215E+01 0.814E+03 -.165E+02 -.259E+01 -.267E+02 -.151E-02 0.356E-03 -.230E-03 -.330E+02 0.976E+01 -.108E+04 0.553E+02 0.742E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.487E-03 -.130E-03 -.929E-04 -.315E+02 -.315E+02 -.110E+04 0.577E+02 0.354E+02 0.107E+04 -.262E+02 -.388E+01 0.328E+02 -.159E-02 0.143E-02 -.213E-02 0.577E+01 -.952E+01 -.395E+03 -.451E+01 0.250E+02 0.419E+03 -.125E+01 -.155E+02 -.247E+02 0.636E-03 -.655E-03 0.227E-02 -.315E+02 -.315E+02 -.110E+04 0.577E+02 0.354E+02 0.107E+04 -.262E+02 -.388E+01 0.328E+02 -.159E-02 0.143E-02 -.213E-02 0.577E+01 -.952E+01 -.395E+03 -.451E+01 0.250E+02 0.419E+03 -.125E+01 -.155E+02 -.247E+02 0.636E-03 -.655E-03 0.227E-02 0.101E+02 -.531E+02 -.247E+02 -.118E+02 0.595E+02 0.299E+02 0.178E+01 -.637E+01 -.510E+01 -.113E-03 0.335E-04 0.180E-03 0.158E+01 0.121E+02 0.173E+03 0.143E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.235E-03 0.335E-03 0.327E-03 0.101E+02 -.531E+02 -.247E+02 -.118E+02 0.595E+02 0.299E+02 0.178E+01 -.637E+01 -.510E+01 -.113E-03 0.335E-04 0.180E-03 0.158E+01 0.121E+02 0.173E+03 0.143E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.449E+01 -.235E-03 0.335E-03 0.327E-03 -.496E+02 0.309E+02 -.411E+01 0.558E+02 -.353E+02 0.740E+01 -.616E+01 0.443E+01 -.327E+01 0.159E-03 -.254E-03 0.279E-03 0.408E+02 -.235E+02 0.136E+03 -.462E+02 0.285E+02 -.138E+03 0.537E+01 -.505E+01 0.222E+01 0.147E-03 -.194E-03 0.136E-03 -.496E+02 0.309E+02 -.411E+01 0.558E+02 -.353E+02 0.740E+01 -.616E+01 0.443E+01 -.327E+01 0.159E-03 -.254E-03 0.279E-03 0.408E+02 -.235E+02 0.136E+03 -.462E+02 0.285E+02 -.138E+03 0.537E+01 -.505E+01 0.222E+01 0.147E-03 -.194E-03 0.136E-03 0.562E+02 0.508E+02 0.573E+02 -.622E+02 -.558E+02 -.602E+02 0.601E+01 0.500E+01 0.289E+01 0.497E-03 0.253E-03 0.367E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.281E+00 0.178E-03 -.115E-04 -.122E-03 0.562E+02 0.508E+02 0.573E+02 -.622E+02 -.558E+02 -.602E+02 0.601E+01 0.500E+01 0.289E+01 0.497E-03 0.253E-03 0.367E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.281E+02 -.113E+03 -.605E+01 -.387E+01 -.281E+00 0.178E-03 -.115E-04 -.122E-03 0.255E+02 -.583E+02 0.221E+02 -.285E+02 0.656E+02 -.226E+02 0.292E+01 -.734E+01 0.581E+00 0.251E-03 -.515E-03 0.307E-03 -.904E+01 0.223E+02 0.190E+03 0.966E+01 -.277E+02 -.195E+03 -.607E+00 0.546E+01 0.475E+01 0.105E-03 -.120E-02 -.811E-03 0.255E+02 -.583E+02 0.221E+02 -.285E+02 0.656E+02 -.226E+02 0.292E+01 -.734E+01 0.581E+00 0.251E-03 -.515E-03 0.307E-03 -.904E+01 0.223E+02 0.190E+03 0.966E+01 -.277E+02 -.195E+03 -.607E+00 0.546E+01 0.475E+01 0.105E-03 -.120E-02 -.811E-03 -.682E+02 -.195E+02 0.736E+02 0.755E+02 0.209E+02 -.767E+02 -.726E+01 -.143E+01 0.306E+01 0.236E-03 0.480E-04 -.229E-03 0.885E+00 -.237E+01 0.162E+03 -.423E+01 0.291E+01 -.166E+03 0.336E+01 -.526E+00 0.469E+01 -.486E-03 0.320E-03 -.788E-03 -.682E+02 -.195E+02 0.736E+02 0.755E+02 0.209E+02 -.767E+02 -.726E+01 -.143E+01 0.306E+01 0.236E-03 0.480E-04 -.229E-03 0.885E+00 -.237E+01 0.162E+03 -.423E+01 0.291E+01 -.166E+03 0.336E+01 -.526E+00 0.469E+01 -.486E-03 0.320E-03 -.788E-03 0.296E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.595E-04 0.657E-04 -.204E-03 -.600E+02 -.338E+02 0.114E+03 0.668E+02 0.377E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.459E-03 -.398E-04 -.107E-03 0.296E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.595E-04 0.657E-04 -.204E-03 -.600E+02 -.338E+02 0.114E+03 0.668E+02 0.377E+02 -.116E+03 -.684E+01 -.395E+01 0.163E+01 -.459E-03 -.398E-04 -.107E-03 0.298E+01 -.211E+02 -.406E+02 -.416E+01 0.254E+02 0.348E+02 0.119E+01 -.428E+01 0.568E+01 0.118E-03 -.136E-03 0.533E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.335E+00 0.720E+01 0.244E+01 -.891E-04 0.194E-03 0.514E-04 0.298E+01 -.211E+02 -.406E+02 -.416E+01 0.254E+02 0.348E+02 0.119E+01 -.428E+01 0.568E+01 0.118E-03 -.136E-03 0.533E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.335E+00 0.720E+01 0.244E+01 -.891E-04 0.194E-03 0.514E-04 -.490E+02 0.137E+02 -.104E+03 0.552E+02 -.177E+02 0.102E+03 -.620E+01 0.398E+01 0.142E+01 0.182E-03 0.676E-04 0.187E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 -.277E-04 -.172E-03 0.900E-04 -.490E+02 0.137E+02 -.104E+03 0.552E+02 -.177E+02 0.102E+03 -.620E+01 0.398E+01 0.142E+01 0.182E-03 0.676E-04 0.187E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.244E+01 0.318E+01 -.277E-04 -.172E-03 0.900E-04 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.194E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.313E-03 -.114E-03 0.821E-04 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.205E+02 0.144E+03 0.655E+01 -.241E+01 0.315E+01 0.229E-03 -.572E-04 0.159E-03 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.194E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.313E-03 -.114E-03 0.821E-04 0.527E+02 -.181E+02 -.147E+03 -.593E+02 0.205E+02 0.144E+03 0.655E+01 -.241E+01 0.315E+01 0.229E-03 -.572E-04 0.159E-03 -.323E+01 -.138E+02 -.487E+02 0.434E+01 0.176E+02 0.435E+02 -.112E+01 -.379E+01 0.519E+01 -.113E-03 0.452E-03 -.243E-03 -.129E+02 0.654E+02 -.153E+03 0.129E+02 -.729E+02 0.151E+03 -.589E-01 0.744E+01 0.213E+01 0.153E-03 0.245E-03 0.482E-04 -.323E+01 -.138E+02 -.487E+02 0.434E+01 0.176E+02 0.435E+02 -.112E+01 -.379E+01 0.519E+01 -.113E-03 0.452E-03 -.243E-03 -.129E+02 0.654E+02 -.153E+03 0.129E+02 -.729E+02 0.151E+03 -.589E-01 0.744E+01 0.213E+01 0.153E-03 0.245E-03 0.482E-04 0.588E+02 -.561E+02 -.209E+03 -.648E+02 0.617E+02 0.211E+03 0.598E+01 -.560E+01 -.202E+01 -.924E-04 -.735E-04 -.190E-03 0.386E+02 0.109E+02 -.363E+01 -.453E+02 -.125E+02 -.443E+00 0.665E+01 0.160E+01 0.404E+01 0.293E-03 0.813E-04 0.384E-03 0.588E+02 -.561E+02 -.209E+03 -.648E+02 0.617E+02 0.211E+03 0.598E+01 -.560E+01 -.202E+01 -.924E-04 -.735E-04 -.190E-03 0.386E+02 0.109E+02 -.363E+01 -.453E+02 -.125E+02 -.443E+00 0.665E+01 0.160E+01 0.404E+01 0.293E-03 0.813E-04 0.384E-03 -.856E+01 0.530E+02 -.246E+03 0.940E+01 -.587E+02 0.252E+03 -.863E+00 0.573E+01 -.616E+01 0.161E-03 -.196E-03 -.266E-03 -.332E+02 0.223E+02 -.622E+01 0.395E+02 -.250E+02 0.233E+01 -.633E+01 0.272E+01 0.386E+01 0.235E-03 -.200E-03 0.426E-03 -.856E+01 0.530E+02 -.246E+03 0.940E+01 -.587E+02 0.252E+03 -.863E+00 0.573E+01 -.616E+01 0.161E-03 -.196E-03 -.266E-03 -.332E+02 0.223E+02 -.622E+01 0.395E+02 -.250E+02 0.233E+01 -.633E+01 0.272E+01 0.386E+01 0.235E-03 -.200E-03 0.426E-03 ----------------------------------------------------------------------------------------------- 0.217E+00 0.355E+02 0.151E+03 -.462E-12 -.284E-13 -.116E-11 -.244E+00 -.355E+02 -.151E+03 0.142E-01 0.179E-02 0.484E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21542 -0.12595 15.13886 0.020790 -0.007604 -0.010205 3.38982 4.82434 15.13886 0.020790 -0.007604 -0.010205 6.94294 9.13872 21.22481 -0.004138 -0.003127 -0.003160 3.33770 4.18842 21.22481 -0.004138 -0.003127 -0.003160 3.24394 8.19462 19.00839 0.015878 0.019749 0.003846 3.82716 1.51297 12.62569 0.007136 0.017377 0.025588 6.84917 3.24433 19.00839 0.015878 0.019749 0.003846 0.22192 6.46326 12.62569 0.007136 0.017377 0.025588 0.88427 2.45849 18.78757 0.008831 -0.031000 -0.006735 6.33317 7.39899 12.30663 0.012234 0.005562 0.002983 4.48951 7.40878 18.78757 0.008831 -0.031000 -0.006735 2.72793 2.44870 12.30663 0.012234 0.005562 0.002983 3.32687 8.74349 20.47922 -0.025410 -0.009026 0.011999 3.91000 0.35564 11.77134 0.011180 -0.034363 -0.034614 6.93210 3.79320 20.47922 -0.025410 -0.009026 0.011999 0.30476 5.30593 11.77134 0.011180 -0.034363 -0.034614 3.11365 9.34186 18.13921 -0.020266 -0.009044 -0.003448 3.58251 0.99321 14.09633 0.004777 0.009192 0.010253 6.71889 4.39157 18.13921 -0.020266 -0.009044 -0.003448 -0.02272 5.94350 14.09633 0.004777 0.009192 0.010253 2.08141 7.27593 18.95290 0.007593 0.023666 -0.007292 5.12975 2.27925 12.70168 -0.021401 -0.000312 -0.004332 5.68664 2.32564 18.95290 0.007593 0.023666 -0.007292 1.52451 7.22954 12.70168 -0.021401 -0.000312 -0.004332 1.13240 0.61097 16.57194 0.006469 -0.013367 -0.002367 5.43592 8.79202 14.20893 -0.008359 -0.000690 -0.008286 4.73763 5.56126 16.57194 0.006469 -0.013367 -0.002367 1.83068 3.84173 14.20893 -0.008359 -0.000690 -0.008286 1.85438 5.15987 16.63532 -0.001278 -0.025870 0.003367 4.90417 4.59805 13.88771 -0.001350 -0.002653 -0.002383 5.45961 0.20957 16.63532 -0.001278 -0.025870 0.003367 1.29893 9.54835 13.88771 -0.001350 -0.002653 -0.002383 0.53499 7.70792 15.88392 -0.005322 0.011308 0.007720 6.71626 1.88565 14.64193 0.015274 0.004932 -0.000933 4.14022 2.75762 15.88392 -0.005322 0.011308 0.007720 3.11102 6.83595 14.64193 0.015274 0.004932 -0.000933 1.26982 0.58923 20.65534 -0.015721 -0.014721 0.001178 1.24694 7.88463 21.99461 -0.004255 -0.012534 -0.004992 4.87505 5.53953 20.65534 -0.015721 -0.014721 0.001178 4.85218 2.93433 21.99461 -0.004255 -0.012534 -0.004992 1.76260 5.50463 20.77177 0.000980 0.007226 -0.010266 1.83922 2.91359 21.98176 0.011795 -0.001064 0.008930 5.36783 0.55433 20.77177 0.000980 0.007226 -0.010266 5.44445 7.86388 21.98176 0.011795 -0.001064 0.008930 3.43412 5.11538 23.15437 -0.012189 0.013407 0.000710 3.30479 3.38163 19.39553 0.006751 0.001646 -0.001619 7.03936 0.16509 23.15437 -0.012189 0.013407 0.000710 6.91002 8.33193 19.39553 0.006751 0.001646 -0.001619 0.93821 1.34339 17.18283 -0.004239 0.013715 0.008422 5.76547 8.25761 13.37263 0.002434 0.004053 0.005739 4.54344 6.29368 17.18283 -0.004239 0.013715 0.008422 2.16023 3.30731 13.37263 0.002434 0.004053 0.005739 1.85840 0.09916 16.97845 -0.005410 0.003329 -0.000152 4.74919 9.44596 13.91353 0.012080 -0.013680 0.001612 5.46364 5.04946 16.97845 -0.005410 0.003329 -0.000152 1.14396 4.49566 13.91353 0.012080 -0.013680 0.001612 1.13866 4.59013 16.29477 0.012498 0.003289 0.004621 5.75461 5.12732 13.91945 -0.003374 -0.009543 -0.001800 4.74389 9.54042 16.29477 0.012498 0.003289 0.004621 2.14938 0.17703 13.91945 -0.003374 -0.009543 -0.001800 1.47432 6.06836 16.55192 0.000114 0.013412 -0.002481 5.00199 3.83722 13.24198 0.003173 0.012797 0.014583 5.07955 1.11806 16.55192 0.000114 0.013412 -0.002481 1.39675 8.78752 13.24198 0.003173 0.012797 0.014583 1.42849 7.87870 15.50390 0.011737 -0.000691 -0.004050 6.11350 1.99192 13.80008 -0.002261 0.007886 0.001895 5.03373 2.92841 15.50390 0.011737 -0.000691 -0.004050 2.50827 6.94221 13.80008 -0.002261 0.007886 0.001895 0.18047 7.02700 15.17739 -0.001749 -0.002788 -0.002356 0.33700 2.36777 14.43242 -0.008521 -0.005634 0.005267 3.78571 2.07671 15.17739 -0.001749 -0.002788 -0.002356 3.94224 7.31806 14.43242 -0.008521 -0.005634 0.005267 1.11242 1.18288 19.85846 -0.005135 0.007854 -0.012967 1.21143 6.94711 21.66353 0.000393 0.008651 -0.002199 4.71766 6.13317 19.85846 -0.005135 0.007854 -0.012967 4.81666 1.99681 21.66353 0.000393 0.008651 -0.002199 2.09009 0.06057 20.45406 0.004364 -0.002982 0.008117 2.08711 8.20019 21.55676 0.010529 0.000838 0.005219 5.69533 5.01086 20.45406 0.004364 -0.002982 0.008117 5.69235 3.24990 21.55676 0.010529 0.000838 0.005219 0.95249 4.96082 20.55045 0.006831 0.001186 -0.001333 0.99173 3.21748 21.56241 -0.017656 -0.002301 -0.009327 4.55773 0.01053 20.55045 0.006831 0.001186 -0.001333 4.59696 8.16777 21.56241 -0.017656 -0.002301 -0.009327 1.93032 6.10222 19.95955 -0.003164 -0.010006 0.011200 1.84237 1.96402 21.69551 -0.001412 0.007254 0.001237 5.53555 1.15192 19.95955 -0.003164 -0.010006 0.011200 5.44761 6.91431 21.69551 -0.001412 0.007254 0.001237 2.73682 5.74395 23.40894 0.001901 0.006745 -0.004123 2.48376 3.17392 18.89038 -0.006557 0.004736 0.000806 6.34206 0.79366 23.40894 0.001901 0.006745 -0.004123 6.08899 8.12422 18.89038 -0.006557 0.004736 0.000806 -0.09576 -0.48234 23.87626 -0.014329 0.001828 -0.003183 0.48661 7.98691 18.90911 -0.002247 0.001364 -0.000690 3.50947 4.46795 23.87626 -0.014329 0.001828 -0.003183 4.09185 3.03662 18.90911 -0.002247 0.001364 -0.000690 ----------------------------------------------------------------------------------- total drift: -0.012416 0.014853 -0.000450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7845661403 eV energy without entropy= -504.7845661398 energy(sigma->0) = -504.78456614 d Force = 0.4818525E-03[ 0.337E-03, 0.627E-03] d Energy = 0.5054481E-03-0.236E-04 d Force =-0.4154636E+01[-0.415E+01,-0.416E+01] d Ewald =-0.4154636E+01 0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000505 1 .order -0.000482 -0.000627 -0.000337 (g-gl).g = 0.401E-02 g.g = 0.357E-02 gl.gl = 0.241E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.321E-03 gamma = 1.66459 trial = 0.15274 opt step = 0.33054 (harmonic = 0.33054) maximal distance =0.00292492 next E = -504.784739 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3137653E-03 (-0.1734548E-01) number of electron 320.0000007 magnetization augmentation part 24.2918910 magnetization free energy = -0.499469817210E+03 energy without entropy= -0.499469817210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3415213E-03 (-0.3966189E-03) number of electron 320.0000007 magnetization augmentation part 24.2923780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 1.0540 free energy = -0.499470158732E+03 energy without entropy= -0.499470158731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2754588E-04 (-0.1108593E-04) number of electron 320.0000007 magnetization augmentation part 24.2920127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 0.9686 1.8202 free energy = -0.499470131186E+03 energy without entropy= -0.499470131185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3022287E-06 (-0.6601404E-05) number of electron 320.0000007 magnetization augmentation part 24.2920127 magnetization free energy = -0.499470130884E+03 energy without entropy= -0.499470130883E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6416 2 -41.6416 3 -44.6107 4 -44.6107 5-100.0768 6 -96.0306 7-100.0768 8 -96.0306 9 -79.8416 10 -75.7037 11 -79.8416 12 -75.7037 13 -80.1754 14 -75.2915 15 -80.1754 16 -75.2915 17 -79.4078 18 -76.1731 19 -79.4078 20 -76.1731 21 -79.7649 22 -75.9372 23 -79.7649 24 -75.9372 25 -78.5534 26 -77.0846 27 -78.5534 28 -77.0846 29 -78.4191 30 -76.6443 31 -78.4191 32 -76.6443 33 -77.5487 34 -77.2923 35 -77.5487 36 -77.2923 37 -80.7526 38 -80.7389 39 -80.7526 40 -80.7389 41 -80.6993 42 -80.5574 43 -80.6993 44 -80.5574 45 -81.6551 46 -79.8964 47 -81.6551 48 -79.8964 49 -42.4902 50 -39.3715 51 -42.4902 52 -39.3715 53 -42.3270 54 -40.5049 55 -42.3270 56 -40.5049 57 -42.2960 58 -39.8268 59 -42.2960 60 -39.8268 61 -41.8706 62 -39.7558 63 -41.8706 64 -39.7558 65 -41.3735 66 -39.7120 67 -41.3735 68 -39.7120 69 -40.0154 70 -41.0193 71 -40.0154 72 -41.0193 73 -43.7584 74 -44.1820 75 -43.7584 76 -44.1820 77 -44.1114 78 -44.1265 79 -44.1114 80 -44.1265 81 -44.0192 82 -44.0955 83 -44.0192 84 -44.0955 85 -43.4445 86 -44.0305 87 -43.4445 88 -44.0305 89 -45.5121 90 -43.2832 91 -45.5121 92 -43.2832 93 -45.4762 94 -43.2433 95 -45.4762 96 -43.2433 E-fermi : -1.7131 XC(G=0): -4.2307 alpha+bet : -3.1374 Fermi energy: -1.7130754040 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5247 2.00000 2 -28.5067 2.00000 3 -26.3580 2.00000 4 -26.3487 2.00000 5 -25.7196 2.00000 6 -25.6236 2.00000 7 -25.5225 2.00000 8 -25.4414 2.00000 9 -25.4128 2.00000 10 -25.1827 2.00000 11 -25.0598 2.00000 12 -25.0138 2.00000 13 -24.6183 2.00000 14 -24.6107 2.00000 15 -24.4371 2.00000 16 -24.4150 2.00000 17 -24.3847 2.00000 18 -24.3650 2.00000 19 -24.3239 2.00000 20 -24.3115 2.00000 21 -24.1422 2.00000 22 -24.0380 2.00000 23 -23.3168 2.00000 24 -23.2925 2.00000 25 -23.1487 2.00000 26 -23.1467 2.00000 27 -22.1683 2.00000 28 -22.1679 2.00000 29 -21.8314 2.00000 30 -21.8236 2.00000 31 -21.6171 2.00000 32 -21.5330 2.00000 33 -21.2992 2.00000 34 -21.1882 2.00000 35 -20.3758 2.00000 36 -20.3114 2.00000 37 -20.2906 2.00000 38 -20.2608 2.00000 39 -20.0985 2.00000 40 -20.0240 2.00000 41 -14.8391 2.00000 42 -14.4417 2.00000 43 -14.2171 2.00000 44 -14.1945 2.00000 45 -13.8568 2.00000 46 -13.7314 2.00000 47 -13.4651 2.00000 48 -13.1333 2.00000 49 -12.9616 2.00000 50 -12.8418 2.00000 51 -12.8316 2.00000 52 -12.8034 2.00000 53 -12.6004 2.00000 54 -12.5669 2.00000 55 -12.0660 2.00000 56 -11.8538 2.00000 57 -11.7695 2.00000 58 -11.6321 2.00000 59 -11.5784 2.00000 60 -11.3371 2.00000 61 -11.3069 2.00000 62 -11.2194 2.00000 63 -11.0295 2.00000 64 -10.8513 2.00000 65 -10.8162 2.00000 66 -10.7209 2.00000 67 -10.6953 2.00000 68 -10.6915 2.00000 69 -10.5853 2.00000 70 -10.4677 2.00000 71 -10.4013 2.00000 72 -10.2262 2.00000 73 -10.1642 2.00000 74 -10.0531 2.00000 75 -10.0323 2.00000 76 -10.0172 2.00000 77 -9.9751 2.00000 78 -9.7777 2.00000 79 -9.7543 2.00000 80 -9.7464 2.00000 81 -9.7340 2.00000 82 -9.6124 2.00000 83 -9.6030 2.00000 84 -9.4845 2.00000 85 -9.1732 2.00000 86 -8.8776 2.00000 87 -8.7188 2.00000 88 -8.6880 2.00000 89 -8.5043 2.00000 90 -8.4869 2.00000 91 -8.4818 2.00000 92 -8.3569 2.00000 93 -8.3524 2.00000 94 -8.3163 2.00000 95 -8.2090 2.00000 96 -8.1562 2.00000 97 -8.0885 2.00000 98 -8.0838 2.00000 99 -7.9698 2.00000 100 -7.9664 2.00000 101 -7.9056 2.00000 102 -7.8979 2.00000 103 -7.8914 2.00000 104 -7.8404 2.00000 105 -7.8127 2.00000 106 -7.8096 2.00000 107 -7.7474 2.00000 108 -7.7369 2.00000 109 -7.7184 2.00000 110 -7.5192 2.00000 111 -7.5124 2.00000 112 -7.4750 2.00000 113 -7.4480 2.00000 114 -7.3166 2.00000 115 -7.1365 2.00000 116 -6.9369 2.00000 117 -6.8004 2.00000 118 -6.7766 2.00000 119 -6.7578 2.00000 120 -6.7120 2.00000 121 -6.7084 2.00000 122 -6.6769 2.00000 123 -6.4861 2.00000 124 -6.4857 2.00000 125 -6.3357 2.00000 126 -6.3218 2.00000 127 -6.2291 2.00000 128 -6.2250 2.00000 129 -6.1781 2.00000 130 -6.0463 2.00000 131 -6.0364 2.00000 132 -5.9755 2.00000 133 -5.3862 2.00000 134 -5.3178 2.00000 135 -5.3175 2.00000 136 -5.2063 2.00000 137 -5.0325 2.00000 138 -4.9689 2.00000 139 -4.8465 2.00000 140 -4.7631 2.00000 141 -4.5058 2.00000 142 -4.4820 2.00000 143 -4.4275 2.00000 144 -4.2829 2.00000 145 -4.2666 2.00000 146 -4.1529 2.00000 147 -3.9271 2.00000 148 -3.9034 2.00000 149 -3.8065 2.00000 150 -3.8004 2.00000 151 -3.7005 2.00000 152 -3.6765 2.00000 153 -3.5607 2.00000 154 -3.4245 2.00000 155 -2.4677 2.00000 156 -2.4061 2.00000 157 -2.2457 2.00000 158 -2.1441 2.00000 159 -1.9461 2.00000 160 -1.9198 2.00000 161 -1.5087 0.00000 162 -0.2954 0.00000 163 -0.0001 0.00000 164 0.3617 0.00000 165 1.0385 0.00000 166 1.2556 0.00000 167 1.5112 0.00000 168 1.8513 0.00000 169 1.9694 0.00000 170 1.9774 0.00000 171 1.9964 0.00000 172 2.2477 0.00000 173 2.4579 0.00000 174 2.5101 0.00000 175 2.6876 0.00000 176 2.7867 0.00000 177 2.8775 0.00000 178 2.9535 0.00000 179 3.0012 0.00000 180 3.0093 0.00000 181 3.0153 0.00000 182 3.1713 0.00000 183 3.1988 0.00000 184 3.2924 0.00000 185 3.3783 0.00000 186 3.4858 0.00000 187 3.5609 0.00000 188 3.7520 0.00000 189 3.7773 0.00000 190 3.7925 0.00000 191 3.8103 0.00000 192 3.9498 0.00000 193 4.1295 0.00000 194 4.1389 0.00000 195 4.1536 0.00000 196 4.2187 0.00000 197 4.2901 0.00000 198 4.4678 0.00000 199 4.5308 0.00000 200 4.6239 0.00000 201 4.7114 0.00000 202 4.9812 0.00000 203 4.9823 0.00000 204 5.0530 0.00000 205 5.1705 0.00000 206 5.2398 0.00000 207 5.2922 0.00000 208 5.2943 0.00000 209 5.3347 0.00000 210 5.3565 0.00000 211 5.4792 0.00000 212 5.5077 0.00000 213 5.5666 0.00000 214 5.5875 0.00000 215 5.6506 0.00000 216 5.6576 0.00000 217 5.7403 0.00000 218 5.7950 0.00000 219 5.8124 0.00000 220 5.8746 0.00000 221 5.8919 0.00000 222 5.9720 0.00000 223 5.9771 0.00000 224 6.0732 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5091 2.00000 3 -26.3553 2.00000 4 -26.3506 2.00000 5 -25.7010 2.00000 6 -25.6552 2.00000 7 -25.4988 2.00000 8 -25.4601 2.00000 9 -25.3662 2.00000 10 -25.2518 2.00000 11 -25.0529 2.00000 12 -25.0310 2.00000 13 -24.6736 2.00000 14 -24.6610 2.00000 15 -24.4318 2.00000 16 -24.4297 2.00000 17 -24.4198 2.00000 18 -24.4164 2.00000 19 -24.2123 2.00000 20 -24.1809 2.00000 21 -24.1193 2.00000 22 -24.0420 2.00000 23 -23.3119 2.00000 24 -23.2996 2.00000 25 -23.1482 2.00000 26 -23.1472 2.00000 27 -22.1653 2.00000 28 -22.1648 2.00000 29 -21.8590 2.00000 30 -21.8580 2.00000 31 -21.5724 2.00000 32 -21.5299 2.00000 33 -21.2633 2.00000 34 -21.2108 2.00000 35 -20.3585 2.00000 36 -20.3208 2.00000 37 -20.2930 2.00000 38 -20.2835 2.00000 39 -20.0743 2.00000 40 -20.0372 2.00000 41 -14.8125 2.00000 42 -14.6355 2.00000 43 -14.2119 2.00000 44 -14.2001 2.00000 45 -13.8619 2.00000 46 -13.7835 2.00000 47 -13.3222 2.00000 48 -13.2645 2.00000 49 -13.0811 2.00000 50 -13.0200 2.00000 51 -12.7794 2.00000 52 -12.7506 2.00000 53 -12.5738 2.00000 54 -12.5057 2.00000 55 -11.9801 2.00000 56 -11.9279 2.00000 57 -11.5958 2.00000 58 -11.5222 2.00000 59 -11.4838 2.00000 60 -11.2837 2.00000 61 -11.2566 2.00000 62 -11.2273 2.00000 63 -10.9781 2.00000 64 -10.8670 2.00000 65 -10.8182 2.00000 66 -10.7722 2.00000 67 -10.7309 2.00000 68 -10.6411 2.00000 69 -10.5708 2.00000 70 -10.4794 2.00000 71 -10.2888 2.00000 72 -10.2119 2.00000 73 -10.1070 2.00000 74 -10.0696 2.00000 75 -10.0345 2.00000 76 -9.9934 2.00000 77 -9.9673 2.00000 78 -9.9643 2.00000 79 -9.7712 2.00000 80 -9.7543 2.00000 81 -9.6886 2.00000 82 -9.5824 2.00000 83 -9.5566 2.00000 84 -9.4566 2.00000 85 -9.1245 2.00000 86 -8.8822 2.00000 87 -8.8077 2.00000 88 -8.7092 2.00000 89 -8.5706 2.00000 90 -8.5452 2.00000 91 -8.3932 2.00000 92 -8.3640 2.00000 93 -8.3155 2.00000 94 -8.2823 2.00000 95 -8.2048 2.00000 96 -8.1243 2.00000 97 -8.0952 2.00000 98 -8.0872 2.00000 99 -8.0545 2.00000 100 -8.0309 2.00000 101 -8.0078 2.00000 102 -7.9695 2.00000 103 -7.9323 2.00000 104 -7.8265 2.00000 105 -7.8087 2.00000 106 -7.7554 2.00000 107 -7.7398 2.00000 108 -7.6994 2.00000 109 -7.6501 2.00000 110 -7.5345 2.00000 111 -7.4945 2.00000 112 -7.4899 2.00000 113 -7.4513 2.00000 114 -7.4421 2.00000 115 -7.0721 2.00000 116 -7.0275 2.00000 117 -6.8261 2.00000 118 -6.8141 2.00000 119 -6.7306 2.00000 120 -6.7127 2.00000 121 -6.6790 2.00000 122 -6.6313 2.00000 123 -6.4178 2.00000 124 -6.4021 2.00000 125 -6.3430 2.00000 126 -6.3298 2.00000 127 -6.2845 2.00000 128 -6.2001 2.00000 129 -6.1759 2.00000 130 -6.1592 2.00000 131 -6.0904 2.00000 132 -6.0656 2.00000 133 -5.3921 2.00000 134 -5.3603 2.00000 135 -5.3024 2.00000 136 -5.2173 2.00000 137 -5.0078 2.00000 138 -4.9711 2.00000 139 -4.8305 2.00000 140 -4.7962 2.00000 141 -4.4990 2.00000 142 -4.4982 2.00000 143 -4.3682 2.00000 144 -4.3101 2.00000 145 -4.2714 2.00000 146 -4.2283 2.00000 147 -3.9411 2.00000 148 -3.9340 2.00000 149 -3.7841 2.00000 150 -3.7707 2.00000 151 -3.7008 2.00000 152 -3.6979 2.00000 153 -3.5162 2.00000 154 -3.4485 2.00000 155 -2.4386 2.00000 156 -2.4095 2.00000 157 -2.2167 2.00000 158 -2.1665 2.00000 159 -1.9467 2.00000 160 -1.9343 2.00000 161 -1.1616 0.00000 162 -0.4510 0.00000 163 0.3455 0.00000 164 0.4474 0.00000 165 0.7523 0.00000 166 1.1690 0.00000 167 1.5072 0.00000 168 1.6348 0.00000 169 1.8144 0.00000 170 1.8640 0.00000 171 2.1902 0.00000 172 2.3564 0.00000 173 2.4739 0.00000 174 2.4883 0.00000 175 2.5905 0.00000 176 2.7430 0.00000 177 2.7807 0.00000 178 2.9231 0.00000 179 3.0812 0.00000 180 3.0882 0.00000 181 3.1336 0.00000 182 3.1689 0.00000 183 3.3124 0.00000 184 3.3851 0.00000 185 3.3853 0.00000 186 3.4889 0.00000 187 3.5399 0.00000 188 3.6948 0.00000 189 3.7884 0.00000 190 3.8393 0.00000 191 3.9105 0.00000 192 4.0524 0.00000 193 4.2000 0.00000 194 4.2519 0.00000 195 4.3059 0.00000 196 4.3728 0.00000 197 4.4607 0.00000 198 4.5224 0.00000 199 4.6351 0.00000 200 4.6458 0.00000 201 4.8163 0.00000 202 4.8230 0.00000 203 4.8861 0.00000 204 4.9957 0.00000 205 5.0266 0.00000 206 5.1222 0.00000 207 5.1541 0.00000 208 5.2255 0.00000 209 5.2984 0.00000 210 5.4099 0.00000 211 5.4300 0.00000 212 5.5043 0.00000 213 5.5466 0.00000 214 5.5598 0.00000 215 5.6636 0.00000 216 5.6696 0.00000 217 5.7541 0.00000 218 5.7940 0.00000 219 5.8061 0.00000 220 5.8477 0.00000 221 5.9064 0.00000 222 5.9347 0.00000 223 6.0236 0.00000 224 6.0320 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.5158 2.00000 3 -26.3533 2.00000 4 -26.3533 2.00000 5 -25.6660 2.00000 6 -25.6660 2.00000 7 -25.5390 2.00000 8 -25.5390 2.00000 9 -25.2153 2.00000 10 -25.2153 2.00000 11 -25.0733 2.00000 12 -25.0733 2.00000 13 -24.6129 2.00000 14 -24.6129 2.00000 15 -24.4261 2.00000 16 -24.4261 2.00000 17 -24.3743 2.00000 18 -24.3743 2.00000 19 -24.3185 2.00000 20 -24.3185 2.00000 21 -24.0855 2.00000 22 -24.0855 2.00000 23 -23.3051 2.00000 24 -23.3051 2.00000 25 -23.1478 2.00000 26 -23.1478 2.00000 27 -22.1682 2.00000 28 -22.1682 2.00000 29 -21.8288 2.00000 30 -21.8288 2.00000 31 -21.5730 2.00000 32 -21.5730 2.00000 33 -21.2481 2.00000 34 -21.2481 2.00000 35 -20.3397 2.00000 36 -20.3397 2.00000 37 -20.2746 2.00000 38 -20.2746 2.00000 39 -20.0625 2.00000 40 -20.0625 2.00000 41 -14.6929 2.00000 42 -14.6929 2.00000 43 -14.2062 2.00000 44 -14.2062 2.00000 45 -13.6218 2.00000 46 -13.6218 2.00000 47 -13.4315 2.00000 48 -13.4315 2.00000 49 -12.9073 2.00000 50 -12.9073 2.00000 51 -12.8164 2.00000 52 -12.8164 2.00000 53 -12.6248 2.00000 54 -12.6248 2.00000 55 -11.9102 2.00000 56 -11.9102 2.00000 57 -11.6424 2.00000 58 -11.6424 2.00000 59 -11.4837 2.00000 60 -11.4837 2.00000 61 -11.2882 2.00000 62 -11.2882 2.00000 63 -10.9160 2.00000 64 -10.9160 2.00000 65 -10.7724 2.00000 66 -10.7724 2.00000 67 -10.7487 2.00000 68 -10.7487 2.00000 69 -10.5683 2.00000 70 -10.5683 2.00000 71 -10.2865 2.00000 72 -10.2865 2.00000 73 -10.0840 2.00000 74 -10.0840 2.00000 75 -10.0218 2.00000 76 -10.0218 2.00000 77 -9.8321 2.00000 78 -9.8321 2.00000 79 -9.7298 2.00000 80 -9.7298 2.00000 81 -9.7022 2.00000 82 -9.7022 2.00000 83 -9.5722 2.00000 84 -9.5722 2.00000 85 -8.9938 2.00000 86 -8.9938 2.00000 87 -8.6998 2.00000 88 -8.6998 2.00000 89 -8.5114 2.00000 90 -8.5114 2.00000 91 -8.4466 2.00000 92 -8.4466 2.00000 93 -8.3273 2.00000 94 -8.3273 2.00000 95 -8.1496 2.00000 96 -8.1496 2.00000 97 -8.0873 2.00000 98 -8.0873 2.00000 99 -8.0128 2.00000 100 -8.0128 2.00000 101 -7.9473 2.00000 102 -7.9473 2.00000 103 -7.8451 2.00000 104 -7.8451 2.00000 105 -7.7557 2.00000 106 -7.7557 2.00000 107 -7.7269 2.00000 108 -7.7269 2.00000 109 -7.5669 2.00000 110 -7.5669 2.00000 111 -7.4779 2.00000 112 -7.4779 2.00000 113 -7.4475 2.00000 114 -7.4475 2.00000 115 -7.0846 2.00000 116 -7.0846 2.00000 117 -6.8711 2.00000 118 -6.8711 2.00000 119 -6.7074 2.00000 120 -6.7074 2.00000 121 -6.6723 2.00000 122 -6.6723 2.00000 123 -6.4407 2.00000 124 -6.4407 2.00000 125 -6.3051 2.00000 126 -6.3051 2.00000 127 -6.2055 2.00000 128 -6.2055 2.00000 129 -6.1492 2.00000 130 -6.1492 2.00000 131 -6.0124 2.00000 132 -6.0124 2.00000 133 -5.3302 2.00000 134 -5.3302 2.00000 135 -5.2536 2.00000 136 -5.2536 2.00000 137 -5.0150 2.00000 138 -5.0150 2.00000 139 -4.7977 2.00000 140 -4.7977 2.00000 141 -4.4829 2.00000 142 -4.4829 2.00000 143 -4.3306 2.00000 144 -4.3306 2.00000 145 -4.2583 2.00000 146 -4.2583 2.00000 147 -3.9311 2.00000 148 -3.9311 2.00000 149 -3.7715 2.00000 150 -3.7715 2.00000 151 -3.7185 2.00000 152 -3.7185 2.00000 153 -3.4854 2.00000 154 -3.4854 2.00000 155 -2.4285 2.00000 156 -2.4285 2.00000 157 -2.1947 2.00000 158 -2.1947 2.00000 159 -1.9387 2.00000 160 -1.9387 2.00000 161 -1.0865 0.00000 162 -1.0865 0.00000 163 0.4109 0.00000 164 0.4109 0.00000 165 1.2310 0.00000 166 1.2310 0.00000 167 1.5791 0.00000 168 1.5791 0.00000 169 1.9050 0.00000 170 1.9050 0.00000 171 2.1699 0.00000 172 2.1699 0.00000 173 2.4851 0.00000 174 2.4851 0.00000 175 2.6622 0.00000 176 2.6622 0.00000 177 2.9156 0.00000 178 2.9156 0.00000 179 3.0154 0.00000 180 3.0154 0.00000 181 3.1121 0.00000 182 3.1121 0.00000 183 3.2379 0.00000 184 3.2379 0.00000 185 3.4256 0.00000 186 3.4256 0.00000 187 3.6007 0.00000 188 3.6007 0.00000 189 3.7458 0.00000 190 3.7458 0.00000 191 3.9353 0.00000 192 3.9353 0.00000 193 4.2884 0.00000 194 4.2884 0.00000 195 4.4067 0.00000 196 4.4067 0.00000 197 4.5005 0.00000 198 4.5005 0.00000 199 4.6161 0.00000 200 4.6161 0.00000 201 4.7802 0.00000 202 4.7802 0.00000 203 4.9485 0.00000 204 4.9485 0.00000 205 5.0070 0.00000 206 5.0070 0.00000 207 5.2036 0.00000 208 5.2036 0.00000 209 5.2327 0.00000 210 5.2327 0.00000 211 5.4577 0.00000 212 5.4577 0.00000 213 5.5376 0.00000 214 5.5376 0.00000 215 5.6306 0.00000 216 5.6306 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.8426 0.00000 220 5.8426 0.00000 221 5.9253 0.00000 222 5.9253 0.00000 223 5.9835 0.00000 224 5.9835 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5134 2.00000 3 -26.3540 2.00000 4 -26.3517 2.00000 5 -25.6614 2.00000 6 -25.6450 2.00000 7 -25.5642 2.00000 8 -25.5534 2.00000 9 -25.2127 2.00000 10 -25.1940 2.00000 11 -25.0927 2.00000 12 -25.0878 2.00000 13 -24.6788 2.00000 14 -24.6747 2.00000 15 -24.4279 2.00000 16 -24.4259 2.00000 17 -24.4241 2.00000 18 -24.4147 2.00000 19 -24.1993 2.00000 20 -24.1980 2.00000 21 -24.0764 2.00000 22 -24.0726 2.00000 23 -23.3127 2.00000 24 -23.2983 2.00000 25 -23.1493 2.00000 26 -23.1470 2.00000 27 -22.1670 2.00000 28 -22.1632 2.00000 29 -21.8666 2.00000 30 -21.8555 2.00000 31 -21.5612 2.00000 32 -21.5279 2.00000 33 -21.2687 2.00000 34 -21.2135 2.00000 35 -20.3604 2.00000 36 -20.3212 2.00000 37 -20.2896 2.00000 38 -20.2843 2.00000 39 -20.0812 2.00000 40 -20.0303 2.00000 41 -14.7668 2.00000 42 -14.7170 2.00000 43 -14.2146 2.00000 44 -14.1977 2.00000 45 -13.7355 2.00000 46 -13.7194 2.00000 47 -13.4119 2.00000 48 -13.3545 2.00000 49 -13.0809 2.00000 50 -13.0408 2.00000 51 -12.8088 2.00000 52 -12.7417 2.00000 53 -12.5498 2.00000 54 -12.5457 2.00000 55 -11.8626 2.00000 56 -11.7735 2.00000 57 -11.6809 2.00000 58 -11.6510 2.00000 59 -11.4473 2.00000 60 -11.3234 2.00000 61 -11.2980 2.00000 62 -11.1386 2.00000 63 -10.9730 2.00000 64 -10.8849 2.00000 65 -10.8099 2.00000 66 -10.8014 2.00000 67 -10.7481 2.00000 68 -10.6604 2.00000 69 -10.5991 2.00000 70 -10.4397 2.00000 71 -10.2362 2.00000 72 -10.2177 2.00000 73 -10.0776 2.00000 74 -10.0771 2.00000 75 -10.0314 2.00000 76 -9.9877 2.00000 77 -9.9759 2.00000 78 -9.9362 2.00000 79 -9.7358 2.00000 80 -9.6851 2.00000 81 -9.6807 2.00000 82 -9.6764 2.00000 83 -9.5456 2.00000 84 -9.5313 2.00000 85 -9.0750 2.00000 86 -9.0217 2.00000 87 -8.7522 2.00000 88 -8.7370 2.00000 89 -8.6168 2.00000 90 -8.5555 2.00000 91 -8.3951 2.00000 92 -8.3717 2.00000 93 -8.2889 2.00000 94 -8.2811 2.00000 95 -8.1674 2.00000 96 -8.1646 2.00000 97 -8.1047 2.00000 98 -8.0955 2.00000 99 -8.0466 2.00000 100 -8.0430 2.00000 101 -7.9800 2.00000 102 -7.9682 2.00000 103 -7.8812 2.00000 104 -7.8449 2.00000 105 -7.7727 2.00000 106 -7.7506 2.00000 107 -7.6630 2.00000 108 -7.6543 2.00000 109 -7.5844 2.00000 110 -7.5587 2.00000 111 -7.5534 2.00000 112 -7.4667 2.00000 113 -7.4481 2.00000 114 -7.4032 2.00000 115 -7.1725 2.00000 116 -7.0289 2.00000 117 -6.9773 2.00000 118 -6.7586 2.00000 119 -6.7326 2.00000 120 -6.7173 2.00000 121 -6.6657 2.00000 122 -6.6414 2.00000 123 -6.4640 2.00000 124 -6.3808 2.00000 125 -6.3492 2.00000 126 -6.2791 2.00000 127 -6.2598 2.00000 128 -6.2193 2.00000 129 -6.1778 2.00000 130 -6.1644 2.00000 131 -6.0788 2.00000 132 -6.0688 2.00000 133 -5.4194 2.00000 134 -5.3364 2.00000 135 -5.2920 2.00000 136 -5.1938 2.00000 137 -5.0151 2.00000 138 -4.9464 2.00000 139 -4.8402 2.00000 140 -4.8305 2.00000 141 -4.5336 2.00000 142 -4.4238 2.00000 143 -4.3898 2.00000 144 -4.3301 2.00000 145 -4.2499 2.00000 146 -4.2329 2.00000 147 -3.9424 2.00000 148 -3.9263 2.00000 149 -3.8241 2.00000 150 -3.7438 2.00000 151 -3.7109 2.00000 152 -3.7109 2.00000 153 -3.4977 2.00000 154 -3.4460 2.00000 155 -2.4492 2.00000 156 -2.4080 2.00000 157 -2.2242 2.00000 158 -2.1536 2.00000 159 -1.9467 2.00000 160 -1.9301 2.00000 161 -0.8938 0.00000 162 -0.7483 0.00000 163 0.2189 0.00000 164 0.3196 0.00000 165 0.9323 0.00000 166 1.0852 0.00000 167 1.5414 0.00000 168 1.6948 0.00000 169 2.0577 0.00000 170 2.1033 0.00000 171 2.1498 0.00000 172 2.3027 0.00000 173 2.4842 0.00000 174 2.5640 0.00000 175 2.6608 0.00000 176 2.6792 0.00000 177 2.8421 0.00000 178 2.9334 0.00000 179 3.0036 0.00000 180 3.1237 0.00000 181 3.1400 0.00000 182 3.1798 0.00000 183 3.2467 0.00000 184 3.2738 0.00000 185 3.3446 0.00000 186 3.4444 0.00000 187 3.5902 0.00000 188 3.6245 0.00000 189 3.7171 0.00000 190 3.7242 0.00000 191 3.9085 0.00000 192 3.9366 0.00000 193 4.1722 0.00000 194 4.1808 0.00000 195 4.3394 0.00000 196 4.4068 0.00000 197 4.5064 0.00000 198 4.5099 0.00000 199 4.6730 0.00000 200 4.6995 0.00000 201 4.8046 0.00000 202 4.8579 0.00000 203 4.8612 0.00000 204 4.9851 0.00000 205 5.0109 0.00000 206 5.0149 0.00000 207 5.0638 0.00000 208 5.2012 0.00000 209 5.2617 0.00000 210 5.3585 0.00000 211 5.4166 0.00000 212 5.4993 0.00000 213 5.6051 0.00000 214 5.6112 0.00000 215 5.6635 0.00000 216 5.6636 0.00000 217 5.7044 0.00000 218 5.7343 0.00000 219 5.7748 0.00000 220 5.8483 0.00000 221 5.8803 0.00000 222 5.8858 0.00000 223 5.9463 0.00000 224 6.0168 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289078 Edisp (eV): -5.31473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78800.16648 79203.85192-85716.62175 -392.46440 386.53636 323.31038 Hartree 83582.16588 83920.01154-77958.06827 -199.84380 188.37259 187.72078 E(xc) -1470.73621 -1470.09296 -1473.76179 -0.93817 1.03821 0.86748 Local ************************159310.18926 555.65358 -535.53585 -484.19088 n-local -842.92786 -835.54796 -856.94975 -2.92853 0.77526 1.11904 augment 207.25826 208.76042 219.92999 2.33345 -2.55257 -1.64299 Kinetic 6070.12748 6078.50040 6265.35936 38.42066 -38.20105 -28.17531 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71956 -6.47170 -5.84739 0.08351 -0.11466 -0.01147 ------------------------------------------------------------------------------------- Total 2.98526 0.95821 -3.03169 0.31629 0.31829 -1.00296 in kB 2.57689 0.82713 -2.61696 0.27302 0.27475 -0.86576 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.312E+01 0.170E+01 0.145E+03 -.253E+01 -.117E+01 -.146E+03 -.568E+00 -.552E+00 0.150E+01 -.441E-03 0.109E-03 0.302E-04 0.312E+01 0.170E+01 0.145E+03 -.253E+01 -.117E+01 -.146E+03 -.568E+00 -.552E+00 0.150E+01 -.441E-03 0.109E-03 0.302E-04 -.175E+00 0.346E+00 -.279E+03 -.634E-01 -.989E+00 0.278E+03 0.237E+00 0.653E+00 0.106E+01 -.451E-04 -.365E-03 0.246E-03 -.175E+00 0.346E+00 -.279E+03 -.634E-01 -.989E+00 0.278E+03 0.237E+00 0.653E+00 0.106E+01 -.451E-04 -.365E-03 0.246E-03 -.799E+01 -.585E+01 -.289E+03 0.678E+01 0.742E+01 0.283E+03 0.121E+01 -.156E+01 0.590E+01 -.221E-02 0.918E-03 0.131E-02 0.499E+01 0.191E+01 0.992E+03 -.621E+01 -.485E+01 -.999E+03 0.122E+01 0.288E+01 0.614E+01 0.693E-02 0.370E-02 0.101E-02 -.799E+01 -.585E+01 -.289E+03 0.678E+01 0.742E+01 0.283E+03 0.121E+01 -.156E+01 0.590E+01 -.221E-02 0.918E-03 0.131E-02 0.499E+01 0.191E+01 0.992E+03 -.621E+01 -.485E+01 -.999E+03 0.122E+01 0.288E+01 0.614E+01 0.693E-02 0.370E-02 0.101E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.143E-02 0.209E-02 0.208E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.758E-03 -.186E-03 -.349E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.143E-02 0.209E-02 0.208E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.758E-03 -.186E-03 -.349E-03 -.144E+02 -.883E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.155E-02 0.767E-03 0.133E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.292E+01 0.422E+02 0.330E+02 -.119E-02 0.350E-03 -.226E-03 -.144E+02 -.883E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.155E-02 0.767E-03 0.133E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.292E+01 0.422E+02 0.330E+02 -.119E-02 0.350E-03 -.226E-03 0.655E+01 -.203E+03 0.331E+02 -.860E+01 0.244E+03 -.638E+02 0.202E+01 -.410E+02 0.307E+02 0.115E-02 0.612E-03 0.844E-03 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.443E-03 -.410E-03 0.219E-03 0.655E+01 -.203E+03 0.331E+02 -.860E+01 0.244E+03 -.638E+02 0.202E+01 -.410E+02 0.307E+02 0.115E-02 0.612E-03 0.844E-03 0.611E+02 0.983E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.443E-03 -.410E-03 0.219E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 -.349E-02 -.295E-02 0.124E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 0.619E-02 0.374E-02 -.886E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 -.349E-02 -.295E-02 0.124E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 0.619E-02 0.374E-02 -.886E-03 -.557E+01 -.163E+02 0.197E+03 -.924E+01 0.103E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.554E-03 -.852E-03 0.514E-03 0.164E+02 0.305E+02 0.596E+03 -.745E+01 -.419E+02 -.570E+03 -.900E+01 0.113E+02 -.264E+02 -.380E-03 -.495E-04 0.674E-03 -.557E+01 -.163E+02 0.197E+03 -.924E+01 0.103E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.554E-03 -.852E-03 0.514E-03 0.164E+02 0.305E+02 0.596E+03 -.745E+01 -.419E+02 -.570E+03 -.900E+01 0.113E+02 -.264E+02 -.380E-03 -.495E-04 0.674E-03 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 0.128E-03 -.230E-02 0.709E-03 0.447E+02 -.545E+02 0.733E+03 -.674E+02 0.616E+02 -.721E+03 0.228E+02 -.707E+01 -.117E+02 0.585E-03 -.164E-02 -.843E-03 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 0.128E-03 -.230E-02 0.709E-03 0.447E+02 -.545E+02 0.733E+03 -.674E+02 0.616E+02 -.721E+03 0.228E+02 -.707E+01 -.117E+02 0.585E-03 -.164E-02 -.843E-03 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.915E+01 -.310E+02 0.171E-03 0.117E-02 -.619E-03 -.578E+02 -.954E+01 0.519E+03 0.441E+02 -.351E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.879E-03 0.115E-02 -.781E-03 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.915E+01 -.310E+02 0.171E-03 0.117E-02 -.619E-03 -.578E+02 -.954E+01 0.519E+03 0.441E+02 -.351E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.879E-03 0.115E-02 -.781E-03 0.329E+01 -.692E+01 -.757E+03 -.210E+02 0.839E+01 0.785E+03 0.177E+02 -.147E+01 -.282E+02 0.124E-02 0.109E-02 0.158E-02 0.316E+02 0.738E+01 -.108E+04 -.521E+02 0.919E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.401E-03 -.182E-02 -.462E-03 0.329E+01 -.692E+01 -.757E+03 -.210E+02 0.839E+01 0.785E+03 0.177E+02 -.147E+01 -.282E+02 0.124E-02 0.109E-02 0.158E-02 0.316E+02 0.738E+01 -.108E+04 -.521E+02 0.919E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.401E-03 -.182E-02 -.462E-03 0.191E+01 0.470E+00 -.787E+03 0.146E+02 0.211E+01 0.813E+03 -.166E+02 -.256E+01 -.267E+02 -.159E-02 0.599E-03 0.122E-04 -.329E+02 0.975E+01 -.108E+04 0.552E+02 0.747E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.702E-03 -.139E-03 -.214E-03 0.191E+01 0.470E+00 -.787E+03 0.146E+02 0.211E+01 0.813E+03 -.166E+02 -.256E+01 -.267E+02 -.159E-02 0.599E-03 0.122E-04 -.329E+02 0.975E+01 -.108E+04 0.552E+02 0.747E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.702E-03 -.139E-03 -.214E-03 -.316E+02 -.314E+02 -.110E+04 0.578E+02 0.352E+02 0.107E+04 -.263E+02 -.382E+01 0.328E+02 -.123E-02 0.117E-02 -.198E-02 0.584E+01 -.946E+01 -.394E+03 -.459E+01 0.249E+02 0.419E+03 -.126E+01 -.155E+02 -.246E+02 0.906E-03 -.108E-02 0.235E-02 -.316E+02 -.314E+02 -.110E+04 0.578E+02 0.352E+02 0.107E+04 -.263E+02 -.382E+01 0.328E+02 -.123E-02 0.117E-02 -.198E-02 0.584E+01 -.946E+01 -.394E+03 -.459E+01 0.249E+02 0.419E+03 -.126E+01 -.155E+02 -.246E+02 0.906E-03 -.108E-02 0.235E-02 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.138E-03 -.161E-04 0.441E-04 0.159E+01 0.121E+02 0.173E+03 0.137E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.448E+01 -.286E-03 0.385E-03 0.612E-03 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.138E-03 -.161E-04 0.441E-04 0.159E+01 0.121E+02 0.173E+03 0.137E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.448E+01 -.286E-03 0.385E-03 0.612E-03 -.496E+02 0.309E+02 -.415E+01 0.557E+02 -.353E+02 0.744E+01 -.616E+01 0.443E+01 -.327E+01 0.160E-03 -.294E-03 0.196E-03 0.409E+02 -.235E+02 0.136E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.203E-03 -.274E-03 0.342E-03 -.496E+02 0.309E+02 -.415E+01 0.557E+02 -.353E+02 0.744E+01 -.616E+01 0.443E+01 -.327E+01 0.160E-03 -.294E-03 0.196E-03 0.409E+02 -.235E+02 0.136E+03 -.462E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.203E-03 -.274E-03 0.342E-03 0.562E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 0.519E-03 0.345E-03 0.321E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.605E+01 -.387E+01 -.283E+00 0.165E-03 0.381E-05 0.103E-04 0.562E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 0.519E-03 0.345E-03 0.321E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.605E+01 -.387E+01 -.283E+00 0.165E-03 0.381E-05 0.103E-04 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.292E+01 -.733E+01 0.577E+00 0.305E-03 -.589E-03 0.243E-03 -.905E+01 0.223E+02 0.190E+03 0.968E+01 -.278E+02 -.195E+03 -.609E+00 0.547E+01 0.475E+01 0.573E-04 -.142E-02 -.718E-03 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.292E+01 -.733E+01 0.577E+00 0.305E-03 -.589E-03 0.243E-03 -.905E+01 0.223E+02 0.190E+03 0.968E+01 -.278E+02 -.195E+03 -.609E+00 0.547E+01 0.475E+01 0.573E-04 -.142E-02 -.718E-03 -.682E+02 -.194E+02 0.736E+02 0.755E+02 0.208E+02 -.766E+02 -.725E+01 -.142E+01 0.305E+01 0.281E-03 0.491E-04 -.345E-03 0.885E+00 -.241E+01 0.162E+03 -.423E+01 0.295E+01 -.166E+03 0.336E+01 -.529E+00 0.469E+01 -.563E-03 0.370E-03 -.732E-03 -.682E+02 -.194E+02 0.736E+02 0.755E+02 0.208E+02 -.766E+02 -.725E+01 -.142E+01 0.305E+01 0.281E-03 0.491E-04 -.345E-03 0.885E+00 -.241E+01 0.162E+03 -.423E+01 0.295E+01 -.166E+03 0.336E+01 -.529E+00 0.469E+01 -.563E-03 0.370E-03 -.732E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.721E-04 0.106E-03 -.239E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.684E+01 -.396E+01 0.162E+01 -.540E-03 -.413E-04 -.701E-04 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.721E-04 0.106E-03 -.239E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.684E+01 -.396E+01 0.162E+01 -.540E-03 -.413E-04 -.701E-04 0.290E+01 -.211E+02 -.406E+02 -.408E+01 0.254E+02 0.349E+02 0.118E+01 -.429E+01 0.568E+01 0.188E-03 -.171E-03 0.589E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.337E+00 0.720E+01 0.244E+01 -.619E-04 0.240E-03 0.929E-04 0.290E+01 -.211E+02 -.406E+02 -.408E+01 0.254E+02 0.349E+02 0.118E+01 -.429E+01 0.568E+01 0.188E-03 -.171E-03 0.589E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.337E+00 0.720E+01 0.244E+01 -.619E-04 0.240E-03 0.929E-04 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.142E+01 0.227E-03 0.113E-03 0.206E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 -.374E-04 -.191E-03 0.166E-03 -.490E+02 0.136E+02 -.104E+03 0.552E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.142E+01 0.227E-03 0.113E-03 0.206E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 -.374E-04 -.191E-03 0.166E-03 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.409E-03 -.154E-03 0.770E-04 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.251E-03 -.608E-04 0.178E-03 0.472E+02 0.154E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.155E+01 -.409E-03 -.154E-03 0.770E-04 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.251E-03 -.608E-04 0.178E-03 -.322E+01 -.139E+02 -.487E+02 0.432E+01 0.177E+02 0.435E+02 -.112E+01 -.379E+01 0.520E+01 -.108E-03 0.590E-03 -.367E-03 -.129E+02 0.655E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.620E-01 0.745E+01 0.213E+01 0.190E-03 0.243E-03 0.436E-04 -.322E+01 -.139E+02 -.487E+02 0.432E+01 0.177E+02 0.435E+02 -.112E+01 -.379E+01 0.520E+01 -.108E-03 0.590E-03 -.367E-03 -.129E+02 0.655E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.620E-01 0.745E+01 0.213E+01 0.190E-03 0.243E-03 0.436E-04 0.588E+02 -.562E+02 -.209E+03 -.647E+02 0.618E+02 0.211E+03 0.597E+01 -.561E+01 -.202E+01 -.104E-03 -.923E-04 -.151E-03 0.386E+02 0.108E+02 -.366E+01 -.453E+02 -.124E+02 -.406E+00 0.664E+01 0.160E+01 0.403E+01 0.343E-03 0.665E-04 0.342E-03 0.588E+02 -.562E+02 -.209E+03 -.647E+02 0.618E+02 0.211E+03 0.597E+01 -.561E+01 -.202E+01 -.104E-03 -.923E-04 -.151E-03 0.386E+02 0.108E+02 -.366E+01 -.453E+02 -.124E+02 -.406E+00 0.664E+01 0.160E+01 0.403E+01 0.343E-03 0.665E-04 0.342E-03 -.838E+01 0.530E+02 -.246E+03 0.921E+01 -.587E+02 0.252E+03 -.845E+00 0.573E+01 -.616E+01 0.243E-03 -.241E-03 -.296E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 0.315E-03 -.260E-03 0.394E-03 -.838E+01 0.530E+02 -.246E+03 0.921E+01 -.587E+02 0.252E+03 -.845E+00 0.573E+01 -.616E+01 0.243E-03 -.241E-03 -.296E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 0.315E-03 -.260E-03 0.394E-03 ----------------------------------------------------------------------------------------------- 0.391E+00 0.355E+02 0.151E+03 -.703E-12 -.391E-13 0.554E-11 -.419E+00 -.355E+02 -.151E+03 0.143E-01 0.878E-02 0.175E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21488 -0.12652 15.13916 0.023617 -0.006610 -0.011774 3.39036 4.82378 15.13916 0.023617 -0.006610 -0.011774 6.94236 9.13835 21.22446 -0.004053 0.001134 -0.002296 3.33713 4.18805 21.22446 -0.004053 0.001134 -0.002296 3.24319 8.19477 19.00828 0.012534 0.004924 0.000596 3.82815 1.51380 12.62581 0.009761 -0.055918 0.006508 6.84843 3.24447 19.00828 0.012534 0.004924 0.000596 0.22292 6.46409 12.62581 0.009761 -0.055918 0.006508 0.88367 2.45880 18.78758 0.009392 -0.034778 -0.007460 6.33394 7.39913 12.30675 0.010663 0.015405 0.001977 4.48890 7.40910 18.78758 0.009392 -0.034778 -0.007460 2.72870 2.44884 12.30675 0.010663 0.015405 0.001977 3.32649 8.74317 20.47908 -0.030326 -0.006164 0.018470 3.91084 0.35537 11.77136 0.009372 0.008403 -0.009105 6.93172 3.79288 20.47908 -0.030326 -0.006164 0.018470 0.30560 5.30566 11.77136 0.009372 0.008403 -0.009105 3.11344 9.34202 18.13918 -0.023894 -0.006260 -0.003936 3.58314 0.99295 14.09650 0.006919 0.021774 0.006112 6.71867 4.39173 18.13918 -0.023894 -0.006260 -0.003936 -0.02210 5.94324 14.09650 0.006919 0.021774 0.006112 2.08041 7.27581 18.95244 0.022441 0.036220 -0.005955 5.13102 2.27916 12.70199 -0.025234 0.006100 -0.006358 5.68564 2.32552 18.95244 0.022441 0.036220 -0.005955 1.52578 7.22946 12.70199 -0.025234 0.006100 -0.006358 1.13289 0.61133 16.57175 0.001719 -0.005281 0.001421 5.43657 8.79198 14.20900 -0.005224 -0.006085 -0.008310 4.73812 5.56162 16.57175 0.001719 -0.005281 0.001421 1.83133 3.84169 14.20900 -0.005224 -0.006085 -0.008310 1.85478 5.15851 16.63553 0.003821 -0.000821 0.008129 4.90459 4.59815 13.88738 0.002990 0.008147 0.005382 5.46002 0.20821 16.63553 0.003821 -0.000821 0.008129 1.29936 9.54844 13.88738 0.002990 0.008147 0.005382 0.53568 7.70811 15.88432 -0.000471 0.006390 -0.001985 6.71679 1.88526 14.64226 0.003465 0.001062 0.002450 4.14091 2.75782 15.88432 -0.000471 0.006390 -0.001985 3.11156 6.83555 14.64226 0.003465 0.001062 0.002450 1.26886 0.58885 20.65509 -0.007964 -0.011702 0.001051 1.24609 7.88437 21.99423 0.001818 -0.004702 -0.004221 4.87409 5.53915 20.65509 -0.007964 -0.011702 0.001051 4.85132 2.93408 21.99423 0.001818 -0.004702 -0.004221 1.76214 5.50433 20.77115 -0.003431 0.003781 -0.003493 1.83883 2.91357 21.98209 0.001357 0.013097 0.005714 5.36737 0.55403 20.77115 -0.003431 0.003781 -0.003493 5.44406 7.86387 21.98209 0.001357 0.013097 0.005714 3.43349 5.11582 23.15403 -0.007586 0.005317 0.003016 3.30454 3.38200 19.39523 -0.007446 0.000544 -0.003164 7.03873 0.16552 23.15403 -0.007586 0.005317 0.003016 6.90977 8.33229 19.39523 -0.007446 0.000544 -0.003164 0.93821 1.34367 17.18282 -0.003273 0.008545 0.003672 5.76649 8.25717 13.37292 -0.002261 0.009290 0.007714 4.54345 6.29396 17.18282 -0.003273 0.008545 0.003672 2.16125 3.30687 13.37292 -0.002261 0.009290 0.007714 1.85861 0.09963 16.97867 -0.002093 0.000440 0.001180 4.74982 9.44581 13.91358 0.011027 -0.012633 -0.001403 5.46384 5.04993 16.97867 -0.002093 0.000440 0.001180 1.14458 4.49552 13.91358 0.011027 -0.012633 -0.001403 1.13948 4.58922 16.29427 0.000621 -0.006037 -0.001027 5.75527 5.12755 13.91941 -0.009849 -0.014796 -0.003149 4.74471 9.53952 16.29427 0.000621 -0.006037 -0.001027 2.15003 0.17725 13.91941 -0.009849 -0.014796 -0.003149 1.47467 6.06738 16.55252 0.006017 -0.000549 -0.001237 5.00256 3.83725 13.24214 0.006026 0.010127 0.009647 5.07990 1.11708 16.55252 0.006017 -0.000549 -0.001237 1.39733 8.78755 13.24214 0.006026 0.010127 0.009647 1.42965 7.87819 15.50456 0.004252 -0.001532 -0.000537 6.11392 1.99208 13.80053 0.000195 0.005684 0.003292 5.03488 2.92789 15.50456 0.004252 -0.001532 -0.000537 2.50869 6.94237 13.80053 0.000195 0.005684 0.003292 0.18115 7.02699 15.17752 -0.000012 -0.000321 0.002194 0.33724 2.36747 14.43309 0.001707 -0.000383 0.002553 3.78638 2.07669 15.17752 -0.000012 -0.000321 0.002194 3.94248 7.31776 14.43309 0.001707 -0.000383 0.002553 1.11235 1.18342 19.85868 -0.007354 0.005337 -0.013049 1.21035 6.94712 21.66305 0.001194 0.001661 -0.004227 4.71758 6.13371 19.85868 -0.007354 0.005337 -0.013049 4.81558 1.99682 21.66305 0.001194 0.001661 -0.004227 2.08970 0.06076 20.45435 -0.000136 -0.002009 0.007911 2.08657 8.19989 21.55662 0.005332 -0.000863 0.006863 5.69493 5.01106 20.45435 -0.000136 -0.002009 0.007911 5.69181 3.24959 21.55662 0.005332 -0.000863 0.006863 0.95171 4.96075 20.55022 0.010249 0.002379 -0.002126 0.99107 3.21748 21.56248 -0.006520 -0.007696 -0.004890 4.55694 0.01046 20.55022 0.010249 0.002379 -0.002126 4.59631 8.16777 21.56248 -0.006520 -0.007696 -0.004890 1.92949 6.10228 19.95937 -0.001596 -0.008529 0.005498 1.84239 1.96426 21.69604 -0.003416 -0.002692 -0.001339 5.53473 1.15198 19.95937 -0.001596 -0.008529 0.005498 5.44762 6.91456 21.69604 -0.003416 -0.002692 -0.001339 2.73706 5.74553 23.40765 -0.003316 0.011947 -0.003301 2.48313 3.17467 18.89016 0.001241 0.005720 0.003724 6.34229 0.79523 23.40765 -0.003316 0.011947 -0.003301 6.08837 8.12497 18.89016 0.001241 0.005720 0.003724 -0.09850 -0.48178 23.87637 -0.013781 0.003975 -0.006596 0.48617 7.98716 18.90883 0.001507 -0.001039 -0.004137 3.50674 4.46852 23.87637 -0.013781 0.003975 -0.006596 4.09141 3.03687 18.90883 0.001507 -0.001039 -0.004137 ----------------------------------------------------------------------------------- total drift: -0.013673 0.016600 0.000449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7848589904 eV energy without entropy= -504.7848589899 energy(sigma->0) = -504.78485899 d Force = 0.2304150E-03[ 0.684E-04, 0.392E-03] d Energy = 0.2928501E-03-0.624E-04 d Force =-0.4834782E+01[-0.483E+01,-0.484E+01] d Ewald =-0.4834783E+01 0.947E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5586788E-04 (-0.7831925E-03) number of electron 320.0000007 magnetization augmentation part 24.2917660 magnetization free energy = -0.499470075318E+03 energy without entropy= -0.499470075317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1738730E-04 (-0.1947916E-04) number of electron 320.0000007 magnetization augmentation part 24.2918838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 1.0403 free energy = -0.499470092705E+03 energy without entropy= -0.499470092705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1165514E-05 (-0.7966638E-06) number of electron 320.0000007 magnetization augmentation part 24.2918838 magnetization free energy = -0.499470091540E+03 energy without entropy= -0.499470091539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6413 2 -41.6413 3 -44.6107 4 -44.6107 5-100.0768 6 -96.0301 7-100.0768 8 -96.0301 9 -79.8407 10 -75.7033 11 -79.8407 12 -75.7033 13 -80.1757 14 -75.2896 15 -80.1757 16 -75.2896 17 -79.4082 18 -76.1723 19 -79.4082 20 -76.1723 21 -79.7656 22 -75.9403 23 -79.7656 24 -75.9403 25 -78.5531 26 -77.0845 27 -78.5531 28 -77.0845 29 -78.4202 30 -76.6436 31 -78.4202 32 -76.6436 33 -77.5483 34 -77.2931 35 -77.5483 36 -77.2931 37 -80.7525 38 -80.7395 39 -80.7525 40 -80.7395 41 -80.6988 42 -80.5584 43 -80.6988 44 -80.5584 45 -81.6550 46 -79.8965 47 -81.6550 48 -79.8965 49 -42.4895 50 -39.3714 51 -42.4895 52 -39.3714 53 -42.3269 54 -40.5046 55 -42.3269 56 -40.5046 57 -42.2972 58 -39.8259 59 -42.2972 60 -39.8259 61 -41.8695 62 -39.7565 63 -41.8695 64 -39.7565 65 -41.3731 66 -39.7121 67 -41.3731 68 -39.7121 69 -40.0144 70 -41.0202 71 -40.0144 72 -41.0202 73 -43.7583 74 -44.1833 75 -43.7583 76 -44.1833 77 -44.1113 78 -44.1265 79 -44.1113 80 -44.1265 81 -44.0195 82 -44.0955 83 -44.0195 84 -44.0955 85 -43.4450 86 -44.0321 87 -43.4450 88 -44.0321 89 -45.5127 90 -43.2828 91 -45.5127 92 -43.2828 93 -45.4758 94 -43.2435 95 -45.4758 96 -43.2435 E-fermi : -1.7131 XC(G=0): -4.2309 alpha+bet : -3.1374 Fermi energy: -1.7131157975 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5247 2.00000 2 -28.5067 2.00000 3 -26.3580 2.00000 4 -26.3488 2.00000 5 -25.7198 2.00000 6 -25.6238 2.00000 7 -25.5225 2.00000 8 -25.4416 2.00000 9 -25.4132 2.00000 10 -25.1830 2.00000 11 -25.0601 2.00000 12 -25.0141 2.00000 13 -24.6183 2.00000 14 -24.6107 2.00000 15 -24.4363 2.00000 16 -24.4142 2.00000 17 -24.3844 2.00000 18 -24.3648 2.00000 19 -24.3239 2.00000 20 -24.3115 2.00000 21 -24.1427 2.00000 22 -24.0383 2.00000 23 -23.3165 2.00000 24 -23.2923 2.00000 25 -23.1491 2.00000 26 -23.1471 2.00000 27 -22.1677 2.00000 28 -22.1673 2.00000 29 -21.8319 2.00000 30 -21.8241 2.00000 31 -21.6170 2.00000 32 -21.5329 2.00000 33 -21.2989 2.00000 34 -21.1877 2.00000 35 -20.3747 2.00000 36 -20.3094 2.00000 37 -20.2921 2.00000 38 -20.2619 2.00000 39 -20.0966 2.00000 40 -20.0233 2.00000 41 -14.8393 2.00000 42 -14.4420 2.00000 43 -14.2170 2.00000 44 -14.1944 2.00000 45 -13.8569 2.00000 46 -13.7316 2.00000 47 -13.4652 2.00000 48 -13.1338 2.00000 49 -12.9621 2.00000 50 -12.8419 2.00000 51 -12.8319 2.00000 52 -12.8036 2.00000 53 -12.6009 2.00000 54 -12.5674 2.00000 55 -12.0661 2.00000 56 -11.8537 2.00000 57 -11.7698 2.00000 58 -11.6320 2.00000 59 -11.5784 2.00000 60 -11.3373 2.00000 61 -11.3070 2.00000 62 -11.2194 2.00000 63 -11.0298 2.00000 64 -10.8517 2.00000 65 -10.8165 2.00000 66 -10.7208 2.00000 67 -10.6955 2.00000 68 -10.6919 2.00000 69 -10.5853 2.00000 70 -10.4680 2.00000 71 -10.4016 2.00000 72 -10.2264 2.00000 73 -10.1645 2.00000 74 -10.0531 2.00000 75 -10.0323 2.00000 76 -10.0172 2.00000 77 -9.9751 2.00000 78 -9.7775 2.00000 79 -9.7542 2.00000 80 -9.7465 2.00000 81 -9.7340 2.00000 82 -9.6122 2.00000 83 -9.6032 2.00000 84 -9.4843 2.00000 85 -9.1733 2.00000 86 -8.8775 2.00000 87 -8.7188 2.00000 88 -8.6880 2.00000 89 -8.5044 2.00000 90 -8.4869 2.00000 91 -8.4818 2.00000 92 -8.3569 2.00000 93 -8.3527 2.00000 94 -8.3165 2.00000 95 -8.2091 2.00000 96 -8.1563 2.00000 97 -8.0885 2.00000 98 -8.0840 2.00000 99 -7.9700 2.00000 100 -7.9664 2.00000 101 -7.9059 2.00000 102 -7.8982 2.00000 103 -7.8916 2.00000 104 -7.8403 2.00000 105 -7.8127 2.00000 106 -7.8095 2.00000 107 -7.7475 2.00000 108 -7.7368 2.00000 109 -7.7185 2.00000 110 -7.5197 2.00000 111 -7.5127 2.00000 112 -7.4752 2.00000 113 -7.4486 2.00000 114 -7.3167 2.00000 115 -7.1365 2.00000 116 -6.9370 2.00000 117 -6.8003 2.00000 118 -6.7765 2.00000 119 -6.7575 2.00000 120 -6.7118 2.00000 121 -6.7085 2.00000 122 -6.6769 2.00000 123 -6.4860 2.00000 124 -6.4853 2.00000 125 -6.3357 2.00000 126 -6.3217 2.00000 127 -6.2290 2.00000 128 -6.2253 2.00000 129 -6.1784 2.00000 130 -6.0462 2.00000 131 -6.0365 2.00000 132 -5.9755 2.00000 133 -5.3860 2.00000 134 -5.3181 2.00000 135 -5.3174 2.00000 136 -5.2066 2.00000 137 -5.0324 2.00000 138 -4.9688 2.00000 139 -4.8467 2.00000 140 -4.7631 2.00000 141 -4.5059 2.00000 142 -4.4819 2.00000 143 -4.4273 2.00000 144 -4.2829 2.00000 145 -4.2665 2.00000 146 -4.1526 2.00000 147 -3.9270 2.00000 148 -3.9034 2.00000 149 -3.8065 2.00000 150 -3.8000 2.00000 151 -3.7006 2.00000 152 -3.6758 2.00000 153 -3.5602 2.00000 154 -3.4241 2.00000 155 -2.4683 2.00000 156 -2.4068 2.00000 157 -2.2446 2.00000 158 -2.1432 2.00000 159 -1.9459 2.00000 160 -1.9196 2.00000 161 -1.5094 0.00000 162 -0.2958 0.00000 163 -0.0010 0.00000 164 0.3607 0.00000 165 1.0378 0.00000 166 1.2545 0.00000 167 1.5103 0.00000 168 1.8502 0.00000 169 1.9679 0.00000 170 1.9770 0.00000 171 1.9958 0.00000 172 2.2467 0.00000 173 2.4571 0.00000 174 2.5094 0.00000 175 2.6874 0.00000 176 2.7867 0.00000 177 2.8768 0.00000 178 2.9530 0.00000 179 3.0002 0.00000 180 3.0084 0.00000 181 3.0148 0.00000 182 3.1707 0.00000 183 3.1976 0.00000 184 3.2921 0.00000 185 3.3776 0.00000 186 3.4856 0.00000 187 3.5597 0.00000 188 3.7513 0.00000 189 3.7745 0.00000 190 3.7918 0.00000 191 3.8095 0.00000 192 3.9493 0.00000 193 4.1287 0.00000 194 4.1384 0.00000 195 4.1538 0.00000 196 4.2173 0.00000 197 4.2892 0.00000 198 4.4675 0.00000 199 4.5296 0.00000 200 4.6231 0.00000 201 4.7117 0.00000 202 4.9796 0.00000 203 4.9797 0.00000 204 5.0516 0.00000 205 5.1709 0.00000 206 5.2395 0.00000 207 5.2917 0.00000 208 5.2935 0.00000 209 5.3338 0.00000 210 5.3564 0.00000 211 5.4786 0.00000 212 5.5061 0.00000 213 5.5664 0.00000 214 5.5872 0.00000 215 5.6502 0.00000 216 5.6571 0.00000 217 5.7402 0.00000 218 5.7954 0.00000 219 5.8119 0.00000 220 5.8743 0.00000 221 5.8916 0.00000 222 5.9705 0.00000 223 5.9767 0.00000 224 6.0722 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5180 2.00000 2 -28.5090 2.00000 3 -26.3553 2.00000 4 -26.3507 2.00000 5 -25.7012 2.00000 6 -25.6554 2.00000 7 -25.4989 2.00000 8 -25.4602 2.00000 9 -25.3665 2.00000 10 -25.2521 2.00000 11 -25.0532 2.00000 12 -25.0314 2.00000 13 -24.6735 2.00000 14 -24.6609 2.00000 15 -24.4315 2.00000 16 -24.4292 2.00000 17 -24.4190 2.00000 18 -24.4163 2.00000 19 -24.2123 2.00000 20 -24.1808 2.00000 21 -24.1197 2.00000 22 -24.0422 2.00000 23 -23.3117 2.00000 24 -23.2994 2.00000 25 -23.1486 2.00000 26 -23.1476 2.00000 27 -22.1647 2.00000 28 -22.1642 2.00000 29 -21.8595 2.00000 30 -21.8585 2.00000 31 -21.5722 2.00000 32 -21.5298 2.00000 33 -21.2629 2.00000 34 -21.2103 2.00000 35 -20.3579 2.00000 36 -20.3197 2.00000 37 -20.2935 2.00000 38 -20.2840 2.00000 39 -20.0729 2.00000 40 -20.0363 2.00000 41 -14.8127 2.00000 42 -14.6358 2.00000 43 -14.2117 2.00000 44 -14.1999 2.00000 45 -13.8620 2.00000 46 -13.7836 2.00000 47 -13.3224 2.00000 48 -13.2648 2.00000 49 -13.0814 2.00000 50 -13.0202 2.00000 51 -12.7798 2.00000 52 -12.7511 2.00000 53 -12.5743 2.00000 54 -12.5061 2.00000 55 -11.9802 2.00000 56 -11.9279 2.00000 57 -11.5958 2.00000 58 -11.5222 2.00000 59 -11.4839 2.00000 60 -11.2837 2.00000 61 -11.2567 2.00000 62 -11.2275 2.00000 63 -10.9783 2.00000 64 -10.8673 2.00000 65 -10.8185 2.00000 66 -10.7727 2.00000 67 -10.7311 2.00000 68 -10.6411 2.00000 69 -10.5709 2.00000 70 -10.4797 2.00000 71 -10.2891 2.00000 72 -10.2121 2.00000 73 -10.1070 2.00000 74 -10.0698 2.00000 75 -10.0346 2.00000 76 -9.9933 2.00000 77 -9.9675 2.00000 78 -9.9642 2.00000 79 -9.7711 2.00000 80 -9.7541 2.00000 81 -9.6885 2.00000 82 -9.5825 2.00000 83 -9.5566 2.00000 84 -9.4565 2.00000 85 -9.1245 2.00000 86 -8.8822 2.00000 87 -8.8077 2.00000 88 -8.7094 2.00000 89 -8.5707 2.00000 90 -8.5451 2.00000 91 -8.3932 2.00000 92 -8.3640 2.00000 93 -8.3155 2.00000 94 -8.2824 2.00000 95 -8.2050 2.00000 96 -8.1244 2.00000 97 -8.0953 2.00000 98 -8.0874 2.00000 99 -8.0547 2.00000 100 -8.0310 2.00000 101 -8.0079 2.00000 102 -7.9696 2.00000 103 -7.9325 2.00000 104 -7.8267 2.00000 105 -7.8088 2.00000 106 -7.7555 2.00000 107 -7.7396 2.00000 108 -7.6995 2.00000 109 -7.6501 2.00000 110 -7.5345 2.00000 111 -7.4949 2.00000 112 -7.4903 2.00000 113 -7.4515 2.00000 114 -7.4425 2.00000 115 -7.0722 2.00000 116 -7.0276 2.00000 117 -6.8260 2.00000 118 -6.8140 2.00000 119 -6.7306 2.00000 120 -6.7127 2.00000 121 -6.6788 2.00000 122 -6.6310 2.00000 123 -6.4178 2.00000 124 -6.4018 2.00000 125 -6.3431 2.00000 126 -6.3297 2.00000 127 -6.2845 2.00000 128 -6.2004 2.00000 129 -6.1761 2.00000 130 -6.1591 2.00000 131 -6.0904 2.00000 132 -6.0656 2.00000 133 -5.3920 2.00000 134 -5.3603 2.00000 135 -5.3025 2.00000 136 -5.2176 2.00000 137 -5.0076 2.00000 138 -4.9709 2.00000 139 -4.8307 2.00000 140 -4.7962 2.00000 141 -4.4990 2.00000 142 -4.4982 2.00000 143 -4.3680 2.00000 144 -4.3101 2.00000 145 -4.2714 2.00000 146 -4.2281 2.00000 147 -3.9411 2.00000 148 -3.9340 2.00000 149 -3.7836 2.00000 150 -3.7705 2.00000 151 -3.7008 2.00000 152 -3.6975 2.00000 153 -3.5156 2.00000 154 -3.4480 2.00000 155 -2.4393 2.00000 156 -2.4102 2.00000 157 -2.2156 2.00000 158 -2.1655 2.00000 159 -1.9465 2.00000 160 -1.9340 2.00000 161 -1.1622 0.00000 162 -0.4515 0.00000 163 0.3448 0.00000 164 0.4465 0.00000 165 0.7514 0.00000 166 1.1681 0.00000 167 1.5065 0.00000 168 1.6335 0.00000 169 1.8124 0.00000 170 1.8634 0.00000 171 2.1896 0.00000 172 2.3558 0.00000 173 2.4734 0.00000 174 2.4873 0.00000 175 2.5898 0.00000 176 2.7426 0.00000 177 2.7797 0.00000 178 2.9224 0.00000 179 3.0804 0.00000 180 3.0877 0.00000 181 3.1332 0.00000 182 3.1682 0.00000 183 3.3114 0.00000 184 3.3845 0.00000 185 3.3847 0.00000 186 3.4882 0.00000 187 3.5388 0.00000 188 3.6936 0.00000 189 3.7871 0.00000 190 3.8386 0.00000 191 3.9093 0.00000 192 4.0517 0.00000 193 4.1990 0.00000 194 4.2512 0.00000 195 4.3037 0.00000 196 4.3724 0.00000 197 4.4601 0.00000 198 4.5225 0.00000 199 4.6342 0.00000 200 4.6452 0.00000 201 4.8154 0.00000 202 4.8220 0.00000 203 4.8856 0.00000 204 4.9954 0.00000 205 5.0261 0.00000 206 5.1222 0.00000 207 5.1525 0.00000 208 5.2250 0.00000 209 5.2982 0.00000 210 5.4096 0.00000 211 5.4301 0.00000 212 5.5028 0.00000 213 5.5462 0.00000 214 5.5593 0.00000 215 5.6629 0.00000 216 5.6684 0.00000 217 5.7540 0.00000 218 5.7936 0.00000 219 5.8060 0.00000 220 5.8476 0.00000 221 5.9061 0.00000 222 5.9342 0.00000 223 6.0230 0.00000 224 6.0325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5157 2.00000 2 -28.5157 2.00000 3 -26.3534 2.00000 4 -26.3534 2.00000 5 -25.6663 2.00000 6 -25.6663 2.00000 7 -25.5391 2.00000 8 -25.5391 2.00000 9 -25.2156 2.00000 10 -25.2156 2.00000 11 -25.0737 2.00000 12 -25.0737 2.00000 13 -24.6129 2.00000 14 -24.6129 2.00000 15 -24.4253 2.00000 16 -24.4253 2.00000 17 -24.3741 2.00000 18 -24.3741 2.00000 19 -24.3185 2.00000 20 -24.3185 2.00000 21 -24.0859 2.00000 22 -24.0859 2.00000 23 -23.3048 2.00000 24 -23.3048 2.00000 25 -23.1482 2.00000 26 -23.1482 2.00000 27 -22.1676 2.00000 28 -22.1676 2.00000 29 -21.8293 2.00000 30 -21.8293 2.00000 31 -21.5728 2.00000 32 -21.5728 2.00000 33 -21.2477 2.00000 34 -21.2477 2.00000 35 -20.3382 2.00000 36 -20.3382 2.00000 37 -20.2758 2.00000 38 -20.2758 2.00000 39 -20.0612 2.00000 40 -20.0612 2.00000 41 -14.6931 2.00000 42 -14.6931 2.00000 43 -14.2060 2.00000 44 -14.2060 2.00000 45 -13.6219 2.00000 46 -13.6219 2.00000 47 -13.4317 2.00000 48 -13.4317 2.00000 49 -12.9078 2.00000 50 -12.9078 2.00000 51 -12.8166 2.00000 52 -12.8166 2.00000 53 -12.6253 2.00000 54 -12.6253 2.00000 55 -11.9103 2.00000 56 -11.9103 2.00000 57 -11.6424 2.00000 58 -11.6424 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2883 2.00000 62 -11.2883 2.00000 63 -10.9163 2.00000 64 -10.9163 2.00000 65 -10.7725 2.00000 66 -10.7725 2.00000 67 -10.7489 2.00000 68 -10.7489 2.00000 69 -10.5684 2.00000 70 -10.5684 2.00000 71 -10.2868 2.00000 72 -10.2868 2.00000 73 -10.0842 2.00000 74 -10.0842 2.00000 75 -10.0218 2.00000 76 -10.0218 2.00000 77 -9.8322 2.00000 78 -9.8322 2.00000 79 -9.7298 2.00000 80 -9.7298 2.00000 81 -9.7020 2.00000 82 -9.7020 2.00000 83 -9.5722 2.00000 84 -9.5722 2.00000 85 -8.9938 2.00000 86 -8.9938 2.00000 87 -8.6997 2.00000 88 -8.6997 2.00000 89 -8.5115 2.00000 90 -8.5115 2.00000 91 -8.4467 2.00000 92 -8.4467 2.00000 93 -8.3274 2.00000 94 -8.3274 2.00000 95 -8.1497 2.00000 96 -8.1497 2.00000 97 -8.0874 2.00000 98 -8.0874 2.00000 99 -8.0129 2.00000 100 -8.0129 2.00000 101 -7.9475 2.00000 102 -7.9475 2.00000 103 -7.8452 2.00000 104 -7.8452 2.00000 105 -7.7559 2.00000 106 -7.7559 2.00000 107 -7.7269 2.00000 108 -7.7269 2.00000 109 -7.5667 2.00000 110 -7.5667 2.00000 111 -7.4785 2.00000 112 -7.4785 2.00000 113 -7.4477 2.00000 114 -7.4477 2.00000 115 -7.0847 2.00000 116 -7.0847 2.00000 117 -6.8710 2.00000 118 -6.8710 2.00000 119 -6.7075 2.00000 120 -6.7075 2.00000 121 -6.6721 2.00000 122 -6.6721 2.00000 123 -6.4407 2.00000 124 -6.4407 2.00000 125 -6.3051 2.00000 126 -6.3051 2.00000 127 -6.2058 2.00000 128 -6.2058 2.00000 129 -6.1490 2.00000 130 -6.1490 2.00000 131 -6.0124 2.00000 132 -6.0124 2.00000 133 -5.3301 2.00000 134 -5.3301 2.00000 135 -5.2539 2.00000 136 -5.2539 2.00000 137 -5.0149 2.00000 138 -5.0149 2.00000 139 -4.7977 2.00000 140 -4.7977 2.00000 141 -4.4830 2.00000 142 -4.4830 2.00000 143 -4.3305 2.00000 144 -4.3305 2.00000 145 -4.2581 2.00000 146 -4.2581 2.00000 147 -3.9312 2.00000 148 -3.9312 2.00000 149 -3.7711 2.00000 150 -3.7711 2.00000 151 -3.7184 2.00000 152 -3.7184 2.00000 153 -3.4848 2.00000 154 -3.4848 2.00000 155 -2.4292 2.00000 156 -2.4292 2.00000 157 -2.1936 2.00000 158 -2.1936 2.00000 159 -1.9385 2.00000 160 -1.9385 2.00000 161 -1.0871 0.00000 162 -1.0871 0.00000 163 0.4101 0.00000 164 0.4101 0.00000 165 1.2303 0.00000 166 1.2303 0.00000 167 1.5781 0.00000 168 1.5781 0.00000 169 1.9037 0.00000 170 1.9037 0.00000 171 2.1689 0.00000 172 2.1689 0.00000 173 2.4846 0.00000 174 2.4846 0.00000 175 2.6611 0.00000 176 2.6611 0.00000 177 2.9155 0.00000 178 2.9155 0.00000 179 3.0148 0.00000 180 3.0148 0.00000 181 3.1119 0.00000 182 3.1119 0.00000 183 3.2376 0.00000 184 3.2376 0.00000 185 3.4244 0.00000 186 3.4244 0.00000 187 3.6003 0.00000 188 3.6003 0.00000 189 3.7446 0.00000 190 3.7446 0.00000 191 3.9345 0.00000 192 3.9345 0.00000 193 4.2876 0.00000 194 4.2876 0.00000 195 4.4050 0.00000 196 4.4050 0.00000 197 4.4997 0.00000 198 4.4997 0.00000 199 4.6155 0.00000 200 4.6155 0.00000 201 4.7794 0.00000 202 4.7794 0.00000 203 4.9481 0.00000 204 4.9481 0.00000 205 5.0069 0.00000 206 5.0069 0.00000 207 5.2026 0.00000 208 5.2026 0.00000 209 5.2312 0.00000 210 5.2312 0.00000 211 5.4569 0.00000 212 5.4569 0.00000 213 5.5377 0.00000 214 5.5377 0.00000 215 5.6297 0.00000 216 5.6297 0.00000 217 5.7050 0.00000 218 5.7050 0.00000 219 5.8421 0.00000 220 5.8421 0.00000 221 5.9247 0.00000 222 5.9247 0.00000 223 5.9826 0.00000 224 5.9826 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5133 2.00000 3 -26.3541 2.00000 4 -26.3518 2.00000 5 -25.6616 2.00000 6 -25.6453 2.00000 7 -25.5644 2.00000 8 -25.5535 2.00000 9 -25.2129 2.00000 10 -25.1944 2.00000 11 -25.0930 2.00000 12 -25.0882 2.00000 13 -24.6787 2.00000 14 -24.6745 2.00000 15 -24.4279 2.00000 16 -24.4251 2.00000 17 -24.4234 2.00000 18 -24.4147 2.00000 19 -24.1993 2.00000 20 -24.1979 2.00000 21 -24.0767 2.00000 22 -24.0730 2.00000 23 -23.3125 2.00000 24 -23.2981 2.00000 25 -23.1497 2.00000 26 -23.1474 2.00000 27 -22.1664 2.00000 28 -22.1626 2.00000 29 -21.8671 2.00000 30 -21.8560 2.00000 31 -21.5611 2.00000 32 -21.5277 2.00000 33 -21.2684 2.00000 34 -21.2129 2.00000 35 -20.3599 2.00000 36 -20.3199 2.00000 37 -20.2909 2.00000 38 -20.2841 2.00000 39 -20.0798 2.00000 40 -20.0294 2.00000 41 -14.7671 2.00000 42 -14.7171 2.00000 43 -14.2145 2.00000 44 -14.1975 2.00000 45 -13.7358 2.00000 46 -13.7195 2.00000 47 -13.4122 2.00000 48 -13.3546 2.00000 49 -13.0812 2.00000 50 -13.0411 2.00000 51 -12.8092 2.00000 52 -12.7423 2.00000 53 -12.5502 2.00000 54 -12.5462 2.00000 55 -11.8626 2.00000 56 -11.7735 2.00000 57 -11.6807 2.00000 58 -11.6511 2.00000 59 -11.4475 2.00000 60 -11.3235 2.00000 61 -11.2980 2.00000 62 -11.1387 2.00000 63 -10.9731 2.00000 64 -10.8853 2.00000 65 -10.8101 2.00000 66 -10.8018 2.00000 67 -10.7485 2.00000 68 -10.6604 2.00000 69 -10.5993 2.00000 70 -10.4399 2.00000 71 -10.2363 2.00000 72 -10.2180 2.00000 73 -10.0778 2.00000 74 -10.0772 2.00000 75 -10.0316 2.00000 76 -9.9877 2.00000 77 -9.9758 2.00000 78 -9.9364 2.00000 79 -9.7356 2.00000 80 -9.6850 2.00000 81 -9.6807 2.00000 82 -9.6764 2.00000 83 -9.5454 2.00000 84 -9.5313 2.00000 85 -9.0751 2.00000 86 -9.0216 2.00000 87 -8.7523 2.00000 88 -8.7370 2.00000 89 -8.6168 2.00000 90 -8.5554 2.00000 91 -8.3953 2.00000 92 -8.3717 2.00000 93 -8.2890 2.00000 94 -8.2812 2.00000 95 -8.1676 2.00000 96 -8.1648 2.00000 97 -8.1048 2.00000 98 -8.0956 2.00000 99 -8.0469 2.00000 100 -8.0431 2.00000 101 -7.9801 2.00000 102 -7.9682 2.00000 103 -7.8813 2.00000 104 -7.8449 2.00000 105 -7.7729 2.00000 106 -7.7508 2.00000 107 -7.6631 2.00000 108 -7.6543 2.00000 109 -7.5843 2.00000 110 -7.5593 2.00000 111 -7.5534 2.00000 112 -7.4671 2.00000 113 -7.4485 2.00000 114 -7.4034 2.00000 115 -7.1725 2.00000 116 -7.0290 2.00000 117 -6.9771 2.00000 118 -6.7586 2.00000 119 -6.7326 2.00000 120 -6.7173 2.00000 121 -6.6655 2.00000 122 -6.6411 2.00000 123 -6.4641 2.00000 124 -6.3808 2.00000 125 -6.3492 2.00000 126 -6.2790 2.00000 127 -6.2596 2.00000 128 -6.2195 2.00000 129 -6.1780 2.00000 130 -6.1644 2.00000 131 -6.0788 2.00000 132 -6.0689 2.00000 133 -5.4194 2.00000 134 -5.3363 2.00000 135 -5.2921 2.00000 136 -5.1940 2.00000 137 -5.0149 2.00000 138 -4.9463 2.00000 139 -4.8404 2.00000 140 -4.8305 2.00000 141 -4.5336 2.00000 142 -4.4237 2.00000 143 -4.3897 2.00000 144 -4.3301 2.00000 145 -4.2498 2.00000 146 -4.2328 2.00000 147 -3.9422 2.00000 148 -3.9263 2.00000 149 -3.8236 2.00000 150 -3.7435 2.00000 151 -3.7110 2.00000 152 -3.7107 2.00000 153 -3.4971 2.00000 154 -3.4455 2.00000 155 -2.4499 2.00000 156 -2.4087 2.00000 157 -2.2232 2.00000 158 -2.1527 2.00000 159 -1.9464 2.00000 160 -1.9299 2.00000 161 -0.8944 0.00000 162 -0.7489 0.00000 163 0.2181 0.00000 164 0.3189 0.00000 165 0.9311 0.00000 166 1.0839 0.00000 167 1.5409 0.00000 168 1.6939 0.00000 169 2.0569 0.00000 170 2.1018 0.00000 171 2.1494 0.00000 172 2.3019 0.00000 173 2.4841 0.00000 174 2.5631 0.00000 175 2.6592 0.00000 176 2.6787 0.00000 177 2.8408 0.00000 178 2.9325 0.00000 179 3.0032 0.00000 180 3.1232 0.00000 181 3.1394 0.00000 182 3.1787 0.00000 183 3.2460 0.00000 184 3.2730 0.00000 185 3.3443 0.00000 186 3.4434 0.00000 187 3.5896 0.00000 188 3.6238 0.00000 189 3.7162 0.00000 190 3.7232 0.00000 191 3.9075 0.00000 192 3.9354 0.00000 193 4.1715 0.00000 194 4.1799 0.00000 195 4.3386 0.00000 196 4.4059 0.00000 197 4.5056 0.00000 198 4.5093 0.00000 199 4.6722 0.00000 200 4.6993 0.00000 201 4.8045 0.00000 202 4.8566 0.00000 203 4.8608 0.00000 204 4.9850 0.00000 205 5.0103 0.00000 206 5.0143 0.00000 207 5.0636 0.00000 208 5.2007 0.00000 209 5.2609 0.00000 210 5.3583 0.00000 211 5.4165 0.00000 212 5.4983 0.00000 213 5.6047 0.00000 214 5.6109 0.00000 215 5.6627 0.00000 216 5.6634 0.00000 217 5.7033 0.00000 218 5.7334 0.00000 219 5.7747 0.00000 220 5.8475 0.00000 221 5.8801 0.00000 222 5.8856 0.00000 223 5.9452 0.00000 224 6.0165 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.015 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289070 Edisp (eV): -5.31479 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78801.53526 79204.92899-85718.04616 -392.46338 386.35397 323.37117 Hartree 83583.41032 83921.12559-77959.39547 -199.82961 188.31776 187.73241 E(xc) -1470.73279 -1470.08999 -1473.75907 -0.93834 1.03785 0.86759 Local ************************159312.91764 555.63596 -535.31662 -484.26062 n-local -842.92022 -835.55204 -856.95131 -2.93104 0.76749 1.12281 augment 207.25752 208.75837 219.93112 2.33247 -2.55198 -1.64316 Kinetic 6070.08488 6078.46784 6265.37117 38.41049 -38.17700 -28.18237 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71959 -6.47199 -5.84756 0.08363 -0.11450 -0.01150 ------------------------------------------------------------------------------------- Total 2.96490 0.94009 -3.04098 0.30018 0.31699 -1.00367 in kB 2.55931 0.81148 -2.62498 0.25911 0.27363 -0.86637 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.312E+01 0.170E+01 0.145E+03 -.253E+01 -.117E+01 -.146E+03 -.568E+00 -.551E+00 0.150E+01 0.200E-05 -.106E-03 -.174E-03 0.312E+01 0.170E+01 0.145E+03 -.253E+01 -.117E+01 -.146E+03 -.568E+00 -.551E+00 0.150E+01 0.200E-05 -.106E-03 -.174E-03 -.172E+00 0.347E+00 -.279E+03 -.657E-01 -.990E+00 0.278E+03 0.237E+00 0.653E+00 0.107E+01 -.845E-04 -.163E-03 0.328E-03 -.172E+00 0.347E+00 -.279E+03 -.657E-01 -.990E+00 0.278E+03 0.237E+00 0.653E+00 0.107E+01 -.845E-04 -.163E-03 0.328E-03 -.793E+01 -.582E+01 -.289E+03 0.673E+01 0.739E+01 0.283E+03 0.121E+01 -.157E+01 0.590E+01 -.619E-03 0.244E-03 0.154E-02 0.497E+01 0.193E+01 0.993E+03 -.619E+01 -.487E+01 -.999E+03 0.123E+01 0.287E+01 0.613E+01 -.601E-03 0.233E-02 -.460E-03 -.793E+01 -.582E+01 -.289E+03 0.673E+01 0.739E+01 0.283E+03 0.121E+01 -.157E+01 0.590E+01 -.619E-03 0.244E-03 0.154E-02 0.497E+01 0.193E+01 0.993E+03 -.619E+01 -.487E+01 -.999E+03 0.123E+01 0.287E+01 0.613E+01 -.601E-03 0.233E-02 -.460E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.211E-02 -.978E-03 0.147E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.230E-02 -.979E-04 -.106E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.211E-02 -.978E-03 0.147E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.187E+02 -.230E-02 -.979E-04 -.106E-02 -.144E+02 -.883E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.103E-02 0.140E-02 0.233E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.388E-02 0.405E-02 0.983E-03 -.144E+02 -.883E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.103E-02 0.140E-02 0.233E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.388E-02 0.405E-02 0.983E-03 0.654E+01 -.203E+03 0.331E+02 -.858E+01 0.244E+03 -.638E+02 0.202E+01 -.410E+02 0.307E+02 0.916E-03 -.284E-03 0.147E-02 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.215E-02 0.289E-02 -.197E-02 0.654E+01 -.203E+03 0.331E+02 -.858E+01 0.244E+03 -.638E+02 0.202E+01 -.410E+02 0.307E+02 0.916E-03 -.284E-03 0.147E-02 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.215E-02 0.289E-02 -.197E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 0.435E-02 0.109E-02 0.304E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.585E-02 0.914E-03 -.188E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 0.435E-02 0.109E-02 0.304E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.585E-02 0.914E-03 -.188E-02 -.558E+01 -.163E+02 0.197E+03 -.922E+01 0.104E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.249E-02 -.131E-02 0.130E-02 0.164E+02 0.305E+02 0.596E+03 -.746E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.271E-02 -.798E-03 -.109E-02 -.558E+01 -.163E+02 0.197E+03 -.922E+01 0.104E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.249E-02 -.131E-02 0.130E-02 0.164E+02 0.305E+02 0.596E+03 -.746E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.271E-02 -.798E-03 -.109E-02 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 -.193E-02 0.778E-02 -.177E-03 0.447E+02 -.545E+02 0.733E+03 -.674E+02 0.616E+02 -.721E+03 0.228E+02 -.708E+01 -.117E+02 -.179E-02 -.610E-03 0.807E-03 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 -.193E-02 0.778E-02 -.177E-03 0.447E+02 -.545E+02 0.733E+03 -.674E+02 0.616E+02 -.721E+03 0.228E+02 -.708E+01 -.117E+02 -.179E-02 -.610E-03 0.807E-03 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.915E+01 -.310E+02 -.320E-02 -.149E-02 -.240E-02 -.578E+02 -.954E+01 0.519E+03 0.441E+02 -.353E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.318E-02 0.193E-02 -.166E-02 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.915E+01 -.310E+02 -.320E-02 -.149E-02 -.240E-02 -.578E+02 -.954E+01 0.519E+03 0.441E+02 -.353E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.318E-02 0.193E-02 -.166E-02 0.329E+01 -.693E+01 -.757E+03 -.210E+02 0.839E+01 0.785E+03 0.177E+02 -.146E+01 -.282E+02 0.553E-02 0.211E-02 0.240E-02 0.316E+02 0.737E+01 -.108E+04 -.521E+02 0.920E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.431E-02 0.103E-02 0.115E-02 0.329E+01 -.693E+01 -.757E+03 -.210E+02 0.839E+01 0.785E+03 0.177E+02 -.146E+01 -.282E+02 0.553E-02 0.211E-02 0.240E-02 0.316E+02 0.737E+01 -.108E+04 -.521E+02 0.920E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.431E-02 0.103E-02 0.115E-02 0.190E+01 0.471E+00 -.787E+03 0.146E+02 0.210E+01 0.813E+03 -.166E+02 -.256E+01 -.267E+02 0.101E-02 0.145E-02 0.387E-02 -.329E+02 0.974E+01 -.108E+04 0.552E+02 0.749E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.126E-02 -.182E-03 -.136E-02 0.190E+01 0.471E+00 -.787E+03 0.146E+02 0.210E+01 0.813E+03 -.166E+02 -.256E+01 -.267E+02 0.101E-02 0.145E-02 0.387E-02 -.329E+02 0.974E+01 -.108E+04 0.552E+02 0.749E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.126E-02 -.182E-03 -.136E-02 -.316E+02 -.314E+02 -.110E+04 0.579E+02 0.352E+02 0.107E+04 -.263E+02 -.380E+01 0.328E+02 0.228E-02 -.210E-02 -.810E-04 0.586E+01 -.944E+01 -.394E+03 -.461E+01 0.249E+02 0.419E+03 -.126E+01 -.155E+02 -.246E+02 0.641E-03 -.270E-02 0.284E-02 -.316E+02 -.314E+02 -.110E+04 0.579E+02 0.352E+02 0.107E+04 -.263E+02 -.380E+01 0.328E+02 0.228E-02 -.210E-02 -.810E-04 0.586E+01 -.944E+01 -.394E+03 -.461E+01 0.249E+02 0.419E+03 -.126E+01 -.155E+02 -.246E+02 0.641E-03 -.270E-02 0.284E-02 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.125E-03 -.678E-04 0.163E-03 0.159E+01 0.121E+02 0.173E+03 0.136E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.448E+01 -.402E-05 -.301E-03 -.323E-03 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.125E-03 -.678E-04 0.163E-03 0.159E+01 0.121E+02 0.173E+03 0.136E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.448E+01 -.402E-05 -.301E-03 -.323E-03 -.496E+02 0.309E+02 -.416E+01 0.557E+02 -.353E+02 0.745E+01 -.616E+01 0.443E+01 -.327E+01 -.327E-04 -.144E-03 0.147E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.151E-04 -.228E-03 0.944E-04 -.496E+02 0.309E+02 -.416E+01 0.557E+02 -.353E+02 0.745E+01 -.616E+01 0.443E+01 -.327E+01 -.327E-04 -.144E-03 0.147E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.151E-04 -.228E-03 0.944E-04 0.563E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 -.402E-03 0.264E-03 -.984E-04 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.387E+01 -.283E+00 -.378E-04 0.130E-03 -.673E-05 0.563E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 -.402E-03 0.264E-03 -.984E-04 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.387E+01 -.283E+00 -.378E-04 0.130E-03 -.673E-05 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.292E+01 -.733E+01 0.576E+00 0.894E-06 0.381E-04 0.308E-04 -.906E+01 0.224E+02 0.190E+03 0.969E+01 -.278E+02 -.195E+03 -.609E+00 0.547E+01 0.475E+01 -.362E-03 -.334E-03 -.150E-03 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.292E+01 -.733E+01 0.576E+00 0.894E-06 0.381E-04 0.308E-04 -.906E+01 0.224E+02 0.190E+03 0.969E+01 -.278E+02 -.195E+03 -.609E+00 0.547E+01 0.475E+01 -.362E-03 -.334E-03 -.150E-03 -.682E+02 -.194E+02 0.736E+02 0.754E+02 0.208E+02 -.766E+02 -.725E+01 -.142E+01 0.305E+01 -.131E-03 -.114E-03 -.289E-03 0.885E+00 -.242E+01 0.162E+03 -.423E+01 0.296E+01 -.166E+03 0.336E+01 -.530E+00 0.469E+01 -.182E-03 0.105E-03 -.506E-04 -.682E+02 -.194E+02 0.736E+02 0.754E+02 0.208E+02 -.766E+02 -.725E+01 -.142E+01 0.305E+01 -.131E-03 -.114E-03 -.289E-03 0.885E+00 -.242E+01 0.162E+03 -.423E+01 0.296E+01 -.166E+03 0.336E+01 -.530E+00 0.469E+01 -.182E-03 0.105E-03 -.506E-04 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.827E-04 0.194E-03 -.801E-04 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.684E+01 -.396E+01 0.162E+01 0.898E-04 0.302E-03 -.292E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.863E+02 0.215E+01 0.381E+01 0.385E+01 -.827E-04 0.194E-03 -.801E-04 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.684E+01 -.396E+01 0.162E+01 0.898E-04 0.302E-03 -.292E-03 0.289E+01 -.212E+02 -.406E+02 -.406E+01 0.255E+02 0.349E+02 0.118E+01 -.429E+01 0.568E+01 0.380E-03 0.156E-03 0.308E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.337E+00 0.720E+01 0.244E+01 0.238E-03 -.672E-04 0.489E-04 0.289E+01 -.212E+02 -.406E+02 -.406E+01 0.255E+02 0.349E+02 0.118E+01 -.429E+01 0.568E+01 0.380E-03 0.156E-03 0.308E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.700E+02 0.147E+03 0.337E+00 0.720E+01 0.244E+01 0.238E-03 -.672E-04 0.489E-04 -.490E+02 0.136E+02 -.104E+03 0.553E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.141E+01 0.255E-03 0.219E-03 0.306E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.999E-04 -.396E-04 0.279E-03 -.490E+02 0.136E+02 -.104E+03 0.553E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.141E+01 0.255E-03 0.219E-03 0.306E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.999E-04 -.396E-04 0.279E-03 0.472E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.154E+01 -.157E-03 -.493E-04 0.363E-03 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.612E-04 0.491E-05 0.155E-04 0.472E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.154E+01 -.157E-03 -.493E-04 0.363E-03 0.527E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.654E+01 -.240E+01 0.314E+01 0.612E-04 0.491E-05 0.155E-04 -.322E+01 -.139E+02 -.487E+02 0.432E+01 0.177E+02 0.435E+02 -.112E+01 -.379E+01 0.520E+01 0.688E-04 0.128E-03 0.444E-03 -.129E+02 0.655E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.627E-01 0.746E+01 0.213E+01 0.170E-03 -.398E-05 -.109E-03 -.322E+01 -.139E+02 -.487E+02 0.432E+01 0.177E+02 0.435E+02 -.112E+01 -.379E+01 0.520E+01 0.688E-04 0.128E-03 0.444E-03 -.129E+02 0.655E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.627E-01 0.746E+01 0.213E+01 0.170E-03 -.398E-05 -.109E-03 0.587E+02 -.562E+02 -.209E+03 -.647E+02 0.619E+02 0.211E+03 0.597E+01 -.562E+01 -.202E+01 -.424E-04 -.977E-04 -.116E-04 0.386E+02 0.108E+02 -.366E+01 -.453E+02 -.124E+02 -.399E+00 0.664E+01 0.160E+01 0.403E+01 -.355E-04 -.285E-03 0.296E-03 0.587E+02 -.562E+02 -.209E+03 -.647E+02 0.619E+02 0.211E+03 0.597E+01 -.562E+01 -.202E+01 -.424E-04 -.977E-04 -.116E-04 0.386E+02 0.108E+02 -.366E+01 -.453E+02 -.124E+02 -.399E+00 0.664E+01 0.160E+01 0.403E+01 -.355E-04 -.285E-03 0.296E-03 -.834E+01 0.530E+02 -.246E+03 0.916E+01 -.587E+02 0.252E+03 -.841E+00 0.573E+01 -.616E+01 0.344E-03 -.158E-03 -.336E-03 -.332E+02 0.223E+02 -.620E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 -.208E-04 -.986E-04 0.370E-03 -.834E+01 0.530E+02 -.246E+03 0.916E+01 -.587E+02 0.252E+03 -.841E+00 0.573E+01 -.616E+01 0.344E-03 -.158E-03 -.336E-03 -.332E+02 0.223E+02 -.620E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 -.208E-04 -.986E-04 0.370E-03 ----------------------------------------------------------------------------------------------- 0.454E+00 0.354E+02 0.151E+03 0.568E-13 -.721E-12 -.132E-11 -.444E+00 -.355E+02 -.151E+03 -.145E-01 0.319E-01 0.247E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21476 -0.12664 15.13923 0.024016 -0.006229 -0.011984 3.39047 4.82366 15.13923 0.024016 -0.006229 -0.011984 6.94224 9.13827 21.22438 -0.004019 0.002260 -0.002099 3.33700 4.18797 21.22438 -0.004019 0.002260 -0.002099 3.24304 8.19480 19.00826 0.012738 0.002128 -0.000114 3.82836 1.51398 12.62583 0.009334 -0.071877 0.002458 6.84827 3.24450 19.00826 0.012738 0.002128 -0.000114 0.22313 6.46427 12.62583 0.009334 -0.071877 0.002458 0.88354 2.45887 18.78759 0.008194 -0.034737 -0.007662 6.33410 7.39916 12.30677 0.012422 0.018170 0.002129 4.48877 7.40916 18.78759 0.008194 -0.034737 -0.007662 2.72886 2.44887 12.30677 0.012422 0.018170 0.002129 3.32641 8.74311 20.47905 -0.032109 -0.006014 0.019434 3.91101 0.35531 11.77136 0.010600 0.016258 -0.004272 6.93164 3.79281 20.47905 -0.032109 -0.006014 0.019434 0.30578 5.30561 11.77136 0.010600 0.016258 -0.004272 3.11339 9.34206 18.13917 -0.025307 -0.005502 -0.003959 3.58327 0.99289 14.09654 0.008941 0.023387 0.006102 6.71863 4.39176 18.13917 -0.025307 -0.005502 -0.003959 -0.02197 5.94319 14.09654 0.008941 0.023387 0.006102 2.08019 7.27579 18.95235 0.022216 0.038225 -0.006713 5.13128 2.27914 12.70205 -0.023667 0.005787 -0.005046 5.68543 2.32549 18.95235 0.022216 0.038225 -0.006713 1.52605 7.22944 12.70205 -0.023667 0.005787 -0.005046 1.13299 0.61140 16.57170 0.002016 -0.002639 0.001355 5.43671 8.79197 14.20901 -0.002934 -0.006766 -0.007995 4.73822 5.56170 16.57170 0.002016 -0.002639 0.001355 1.83147 3.84168 14.20901 -0.002934 -0.006766 -0.007995 1.85487 5.15822 16.63557 0.005200 0.000234 0.009183 4.90468 4.59816 13.88731 0.004635 0.010716 0.006236 5.46010 0.20792 16.63557 0.005200 0.000234 0.009183 1.29945 9.54846 13.88731 0.004635 0.010716 0.006236 0.53583 7.70816 15.88440 0.002014 0.006281 -0.002539 6.71691 1.88517 14.64233 0.003081 -0.000697 0.003751 4.14106 2.75786 15.88440 0.002014 0.006281 -0.002539 3.11167 6.83547 14.64233 0.003081 -0.000697 0.003751 1.26865 0.58877 20.65504 -0.008360 -0.011745 0.000549 1.24591 7.88432 21.99415 0.001131 -0.003644 -0.004922 4.87389 5.53907 20.65504 -0.008360 -0.011745 0.000549 4.85114 2.93402 21.99415 0.001131 -0.003644 -0.004922 1.76204 5.50426 20.77103 -0.005539 0.002550 -0.003648 1.83874 2.91357 21.98216 -0.001613 0.016058 0.005623 5.36728 0.55397 20.77103 -0.005539 0.002550 -0.003648 5.44398 7.86387 21.98216 -0.001613 0.016058 0.005623 3.43336 5.11591 23.15396 -0.007839 0.004662 0.002997 3.30448 3.38207 19.39517 -0.010740 0.001668 -0.003836 7.03859 0.16562 23.15396 -0.007839 0.004662 0.002997 6.90972 8.33237 19.39517 -0.010740 0.001668 -0.003836 0.93821 1.34373 17.18281 -0.003111 0.007812 0.002826 5.76670 8.25707 13.37298 -0.003094 0.010507 0.008136 4.54345 6.29402 17.18281 -0.003111 0.007812 0.002826 2.16147 3.30678 13.37298 -0.003094 0.010507 0.008136 1.85865 0.09973 16.97872 -0.001415 0.000074 0.001512 4.74995 9.44578 13.91359 0.010733 -0.012049 -0.002016 5.46389 5.05003 16.97872 -0.001415 0.000074 0.001512 1.14472 4.49549 13.91359 0.010733 -0.012049 -0.002016 1.13965 4.58903 16.29416 -0.001262 -0.007650 -0.001864 5.75541 5.12759 13.91941 -0.011073 -0.015633 -0.003482 4.74489 9.53933 16.29416 -0.001262 -0.007650 -0.001864 2.15017 0.17730 13.91941 -0.011073 -0.015633 -0.003482 1.47474 6.06717 16.55265 0.007155 -0.003153 -0.000911 5.00268 3.83726 13.24218 0.006687 0.009966 0.008640 5.07998 1.11688 16.55265 0.007155 -0.003153 -0.000911 1.39745 8.78755 13.24218 0.006687 0.009966 0.008640 1.42989 7.87808 15.50470 0.002619 -0.001418 0.000370 6.11401 1.99211 13.80063 0.000789 0.005359 0.003761 5.03513 2.92778 15.50470 0.002619 -0.001418 0.000370 2.50877 6.94240 13.80063 0.000789 0.005359 0.003761 0.18129 7.02698 15.17755 0.000200 0.000115 0.003001 0.33729 2.36741 14.43323 0.003521 0.000600 0.002236 3.78653 2.07669 15.17755 0.000200 0.000115 0.003001 3.94253 7.31770 14.43323 0.003521 0.000600 0.002236 1.11233 1.18353 19.85873 -0.008073 0.004986 -0.013062 1.21012 6.94712 21.66295 0.001197 0.000528 -0.004573 4.71757 6.13383 19.85873 -0.008073 0.004986 -0.013062 4.81536 1.99682 21.66295 0.001197 0.000528 -0.004573 2.08962 0.06080 20.45441 -0.001183 -0.001740 0.007893 2.08646 8.19982 21.55659 0.004195 -0.000934 0.007133 5.69485 5.01110 20.45441 -0.001183 -0.001740 0.007893 5.69169 3.24953 21.55659 0.004195 -0.000934 0.007133 0.95154 4.96074 20.55017 0.010804 0.002805 -0.002400 0.99093 3.21748 21.56249 -0.004243 -0.008653 -0.003868 4.55678 0.01044 20.55017 0.010804 0.002805 -0.002400 4.59617 8.16777 21.56249 -0.004243 -0.008653 -0.003868 1.92932 6.10229 19.95934 -0.001479 -0.008090 0.004181 1.84239 1.96432 21.69615 -0.003982 -0.004597 -0.001805 5.53455 1.15200 19.95934 -0.001479 -0.008090 0.004181 5.44763 6.91461 21.69615 -0.003982 -0.004597 -0.001805 2.73711 5.74586 23.40738 -0.004449 0.013188 -0.003143 2.48300 3.17483 18.89011 0.002733 0.006161 0.004384 6.34234 0.79556 23.40738 -0.004449 0.013188 -0.003143 6.08823 8.12513 18.89011 0.002733 0.006161 0.004384 -0.09908 -0.48166 23.87639 -0.013869 0.004599 -0.007103 0.48608 7.98722 18.90877 0.002187 -0.001316 -0.004874 3.50616 4.46864 23.87639 -0.013869 0.004599 -0.007103 4.09131 3.03692 18.90877 0.002187 -0.001316 -0.004874 ----------------------------------------------------------------------------------- total drift: -0.004104 -0.001850 -0.005243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7848816869 eV energy without entropy= -504.7848816863 energy(sigma->0) = -504.78488169 d Force = 0.1462736E-04[ 0.148E-04, 0.145E-04] d Energy = 0.2269644E-04-0.807E-05 d Force =-0.1021428E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1021428E+01 0.968E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1762053E-03 (-0.3068339E-02) number of electron 320.0000008 magnetization augmentation part 24.2914269 magnetization free energy = -0.499469916500E+03 energy without entropy= -0.499469916499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5721831E-04 (-0.6854160E-04) number of electron 320.0000008 magnetization augmentation part 24.2916231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 1.0805 free energy = -0.499469973718E+03 energy without entropy= -0.499469973718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4223159E-05 (-0.1836959E-05) number of electron 320.0000008 magnetization augmentation part 24.2916231 magnetization free energy = -0.499469969495E+03 energy without entropy= -0.499469969495E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6410 2 -41.6410 3 -44.6105 4 -44.6105 5-100.0770 6 -96.0305 7-100.0770 8 -96.0305 9 -79.8402 10 -75.7053 11 -79.8402 12 -75.7053 13 -80.1766 14 -75.2867 15 -80.1766 16 -75.2867 17 -79.4087 18 -76.1716 19 -79.4087 20 -76.1716 21 -79.7654 22 -75.9428 23 -79.7654 24 -75.9428 25 -78.5528 26 -77.0840 27 -78.5528 28 -77.0840 29 -78.4205 30 -76.6429 31 -78.4205 32 -76.6429 33 -77.5482 34 -77.2933 35 -77.5482 36 -77.2933 37 -80.7521 38 -80.7403 39 -80.7521 40 -80.7403 41 -80.6985 42 -80.5597 43 -80.6985 44 -80.5597 45 -81.6550 46 -79.8963 47 -81.6550 48 -79.8963 49 -42.4885 50 -39.3711 51 -42.4885 52 -39.3711 53 -42.3271 54 -40.5041 55 -42.3271 56 -40.5041 57 -42.2991 58 -39.8239 59 -42.2991 60 -39.8239 61 -41.8680 62 -39.7577 63 -41.8680 64 -39.7577 65 -41.3722 66 -39.7124 67 -41.3722 68 -39.7124 69 -40.0129 70 -41.0217 71 -40.0129 72 -41.0217 73 -43.7578 74 -44.1851 75 -43.7578 76 -44.1851 77 -44.1111 78 -44.1264 79 -44.1111 80 -44.1264 81 -44.0195 82 -44.0948 83 -44.0195 84 -44.0948 85 -43.4456 86 -44.0348 87 -43.4456 88 -44.0348 89 -45.5135 90 -43.2819 91 -45.5135 92 -43.2819 93 -45.4752 94 -43.2438 95 -45.4752 96 -43.2438 E-fermi : -1.7133 XC(G=0): -4.2307 alpha+bet : -3.1374 Fermi energy: -1.7133475789 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5245 2.00000 2 -28.5065 2.00000 3 -26.3582 2.00000 4 -26.3489 2.00000 5 -25.7202 2.00000 6 -25.6241 2.00000 7 -25.5224 2.00000 8 -25.4417 2.00000 9 -25.4138 2.00000 10 -25.1834 2.00000 11 -25.0606 2.00000 12 -25.0146 2.00000 13 -24.6181 2.00000 14 -24.6106 2.00000 15 -24.4352 2.00000 16 -24.4130 2.00000 17 -24.3839 2.00000 18 -24.3646 2.00000 19 -24.3235 2.00000 20 -24.3111 2.00000 21 -24.1436 2.00000 22 -24.0389 2.00000 23 -23.3163 2.00000 24 -23.2920 2.00000 25 -23.1492 2.00000 26 -23.1472 2.00000 27 -22.1669 2.00000 28 -22.1664 2.00000 29 -21.8322 2.00000 30 -21.8245 2.00000 31 -21.6166 2.00000 32 -21.5325 2.00000 33 -21.2984 2.00000 34 -21.1870 2.00000 35 -20.3737 2.00000 36 -20.3068 2.00000 37 -20.2943 2.00000 38 -20.2637 2.00000 39 -20.0937 2.00000 40 -20.0220 2.00000 41 -14.8397 2.00000 42 -14.4424 2.00000 43 -14.2166 2.00000 44 -14.1940 2.00000 45 -13.8570 2.00000 46 -13.7318 2.00000 47 -13.4654 2.00000 48 -13.1345 2.00000 49 -12.9629 2.00000 50 -12.8421 2.00000 51 -12.8323 2.00000 52 -12.8039 2.00000 53 -12.6015 2.00000 54 -12.5681 2.00000 55 -12.0662 2.00000 56 -11.8536 2.00000 57 -11.7701 2.00000 58 -11.6320 2.00000 59 -11.5784 2.00000 60 -11.3374 2.00000 61 -11.3073 2.00000 62 -11.2194 2.00000 63 -11.0302 2.00000 64 -10.8520 2.00000 65 -10.8170 2.00000 66 -10.7204 2.00000 67 -10.6955 2.00000 68 -10.6926 2.00000 69 -10.5852 2.00000 70 -10.4684 2.00000 71 -10.4019 2.00000 72 -10.2268 2.00000 73 -10.1650 2.00000 74 -10.0532 2.00000 75 -10.0325 2.00000 76 -10.0169 2.00000 77 -9.9748 2.00000 78 -9.7774 2.00000 79 -9.7539 2.00000 80 -9.7466 2.00000 81 -9.7340 2.00000 82 -9.6118 2.00000 83 -9.6036 2.00000 84 -9.4842 2.00000 85 -9.1734 2.00000 86 -8.8773 2.00000 87 -8.7190 2.00000 88 -8.6882 2.00000 89 -8.5046 2.00000 90 -8.4869 2.00000 91 -8.4816 2.00000 92 -8.3568 2.00000 93 -8.3533 2.00000 94 -8.3167 2.00000 95 -8.2093 2.00000 96 -8.1564 2.00000 97 -8.0883 2.00000 98 -8.0842 2.00000 99 -7.9702 2.00000 100 -7.9664 2.00000 101 -7.9061 2.00000 102 -7.8985 2.00000 103 -7.8919 2.00000 104 -7.8402 2.00000 105 -7.8127 2.00000 106 -7.8094 2.00000 107 -7.7474 2.00000 108 -7.7367 2.00000 109 -7.7186 2.00000 110 -7.5205 2.00000 111 -7.5130 2.00000 112 -7.4753 2.00000 113 -7.4494 2.00000 114 -7.3170 2.00000 115 -7.1369 2.00000 116 -6.9373 2.00000 117 -6.8001 2.00000 118 -6.7762 2.00000 119 -6.7572 2.00000 120 -6.7115 2.00000 121 -6.7085 2.00000 122 -6.6769 2.00000 123 -6.4861 2.00000 124 -6.4846 2.00000 125 -6.3357 2.00000 126 -6.3215 2.00000 127 -6.2290 2.00000 128 -6.2257 2.00000 129 -6.1788 2.00000 130 -6.0459 2.00000 131 -6.0365 2.00000 132 -5.9755 2.00000 133 -5.3858 2.00000 134 -5.3182 2.00000 135 -5.3174 2.00000 136 -5.2067 2.00000 137 -5.0323 2.00000 138 -4.9689 2.00000 139 -4.8467 2.00000 140 -4.7628 2.00000 141 -4.5057 2.00000 142 -4.4818 2.00000 143 -4.4271 2.00000 144 -4.2829 2.00000 145 -4.2664 2.00000 146 -4.1523 2.00000 147 -3.9268 2.00000 148 -3.9034 2.00000 149 -3.8065 2.00000 150 -3.7999 2.00000 151 -3.7007 2.00000 152 -3.6750 2.00000 153 -3.5595 2.00000 154 -3.4236 2.00000 155 -2.4695 2.00000 156 -2.4082 2.00000 157 -2.2430 2.00000 158 -2.1421 2.00000 159 -1.9457 2.00000 160 -1.9193 2.00000 161 -1.5099 0.00000 162 -0.2959 0.00000 163 -0.0018 0.00000 164 0.3599 0.00000 165 1.0369 0.00000 166 1.2533 0.00000 167 1.5094 0.00000 168 1.8489 0.00000 169 1.9669 0.00000 170 1.9766 0.00000 171 1.9953 0.00000 172 2.2456 0.00000 173 2.4561 0.00000 174 2.5082 0.00000 175 2.6874 0.00000 176 2.7870 0.00000 177 2.8764 0.00000 178 2.9520 0.00000 179 2.9995 0.00000 180 3.0069 0.00000 181 3.0142 0.00000 182 3.1697 0.00000 183 3.1967 0.00000 184 3.2916 0.00000 185 3.3771 0.00000 186 3.4856 0.00000 187 3.5587 0.00000 188 3.7505 0.00000 189 3.7715 0.00000 190 3.7912 0.00000 191 3.8088 0.00000 192 3.9491 0.00000 193 4.1278 0.00000 194 4.1382 0.00000 195 4.1544 0.00000 196 4.2158 0.00000 197 4.2881 0.00000 198 4.4679 0.00000 199 4.5275 0.00000 200 4.6223 0.00000 201 4.7126 0.00000 202 4.9771 0.00000 203 4.9784 0.00000 204 5.0498 0.00000 205 5.1715 0.00000 206 5.2391 0.00000 207 5.2909 0.00000 208 5.2932 0.00000 209 5.3331 0.00000 210 5.3568 0.00000 211 5.4778 0.00000 212 5.5049 0.00000 213 5.5663 0.00000 214 5.5867 0.00000 215 5.6506 0.00000 216 5.6571 0.00000 217 5.7402 0.00000 218 5.7964 0.00000 219 5.8109 0.00000 220 5.8739 0.00000 221 5.8910 0.00000 222 5.9690 0.00000 223 5.9770 0.00000 224 6.0713 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5179 2.00000 2 -28.5088 2.00000 3 -26.3555 2.00000 4 -26.3508 2.00000 5 -25.7015 2.00000 6 -25.6557 2.00000 7 -25.4989 2.00000 8 -25.4603 2.00000 9 -25.3670 2.00000 10 -25.2525 2.00000 11 -25.0537 2.00000 12 -25.0318 2.00000 13 -24.6731 2.00000 14 -24.6606 2.00000 15 -24.4312 2.00000 16 -24.4283 2.00000 17 -24.4180 2.00000 18 -24.4162 2.00000 19 -24.2122 2.00000 20 -24.1803 2.00000 21 -24.1205 2.00000 22 -24.0426 2.00000 23 -23.3114 2.00000 24 -23.2991 2.00000 25 -23.1488 2.00000 26 -23.1478 2.00000 27 -22.1639 2.00000 28 -22.1633 2.00000 29 -21.8599 2.00000 30 -21.8589 2.00000 31 -21.5718 2.00000 32 -21.5293 2.00000 33 -21.2624 2.00000 34 -21.2097 2.00000 35 -20.3578 2.00000 36 -20.3190 2.00000 37 -20.2940 2.00000 38 -20.2841 2.00000 39 -20.0707 2.00000 40 -20.0348 2.00000 41 -14.8130 2.00000 42 -14.6361 2.00000 43 -14.2114 2.00000 44 -14.1995 2.00000 45 -13.8622 2.00000 46 -13.7838 2.00000 47 -13.3227 2.00000 48 -13.2653 2.00000 49 -13.0818 2.00000 50 -13.0204 2.00000 51 -12.7803 2.00000 52 -12.7518 2.00000 53 -12.5750 2.00000 54 -12.5067 2.00000 55 -11.9803 2.00000 56 -11.9279 2.00000 57 -11.5958 2.00000 58 -11.5222 2.00000 59 -11.4841 2.00000 60 -11.2837 2.00000 61 -11.2569 2.00000 62 -11.2277 2.00000 63 -10.9786 2.00000 64 -10.8675 2.00000 65 -10.8191 2.00000 66 -10.7734 2.00000 67 -10.7311 2.00000 68 -10.6409 2.00000 69 -10.5709 2.00000 70 -10.4800 2.00000 71 -10.2895 2.00000 72 -10.2124 2.00000 73 -10.1070 2.00000 74 -10.0700 2.00000 75 -10.0347 2.00000 76 -9.9932 2.00000 77 -9.9677 2.00000 78 -9.9640 2.00000 79 -9.7709 2.00000 80 -9.7540 2.00000 81 -9.6884 2.00000 82 -9.5826 2.00000 83 -9.5564 2.00000 84 -9.4565 2.00000 85 -9.1247 2.00000 86 -8.8824 2.00000 87 -8.8077 2.00000 88 -8.7096 2.00000 89 -8.5707 2.00000 90 -8.5450 2.00000 91 -8.3932 2.00000 92 -8.3640 2.00000 93 -8.3155 2.00000 94 -8.2826 2.00000 95 -8.2052 2.00000 96 -8.1244 2.00000 97 -8.0953 2.00000 98 -8.0876 2.00000 99 -8.0548 2.00000 100 -8.0310 2.00000 101 -8.0081 2.00000 102 -7.9696 2.00000 103 -7.9327 2.00000 104 -7.8268 2.00000 105 -7.8088 2.00000 106 -7.7556 2.00000 107 -7.7395 2.00000 108 -7.6996 2.00000 109 -7.6501 2.00000 110 -7.5347 2.00000 111 -7.4954 2.00000 112 -7.4907 2.00000 113 -7.4517 2.00000 114 -7.4430 2.00000 115 -7.0725 2.00000 116 -7.0277 2.00000 117 -6.8258 2.00000 118 -6.8138 2.00000 119 -6.7306 2.00000 120 -6.7127 2.00000 121 -6.6786 2.00000 122 -6.6308 2.00000 123 -6.4178 2.00000 124 -6.4013 2.00000 125 -6.3431 2.00000 126 -6.3296 2.00000 127 -6.2843 2.00000 128 -6.2008 2.00000 129 -6.1765 2.00000 130 -6.1587 2.00000 131 -6.0905 2.00000 132 -6.0655 2.00000 133 -5.3919 2.00000 134 -5.3603 2.00000 135 -5.3026 2.00000 136 -5.2176 2.00000 137 -5.0076 2.00000 138 -4.9710 2.00000 139 -4.8307 2.00000 140 -4.7961 2.00000 141 -4.4988 2.00000 142 -4.4980 2.00000 143 -4.3678 2.00000 144 -4.3100 2.00000 145 -4.2712 2.00000 146 -4.2278 2.00000 147 -3.9410 2.00000 148 -3.9338 2.00000 149 -3.7833 2.00000 150 -3.7703 2.00000 151 -3.7008 2.00000 152 -3.6969 2.00000 153 -3.5150 2.00000 154 -3.4475 2.00000 155 -2.4405 2.00000 156 -2.4115 2.00000 157 -2.2142 2.00000 158 -2.1643 2.00000 159 -1.9463 2.00000 160 -1.9338 2.00000 161 -1.1627 0.00000 162 -0.4518 0.00000 163 0.3441 0.00000 164 0.4460 0.00000 165 0.7503 0.00000 166 1.1677 0.00000 167 1.5055 0.00000 168 1.6326 0.00000 169 1.8107 0.00000 170 1.8626 0.00000 171 2.1892 0.00000 172 2.3550 0.00000 173 2.4729 0.00000 174 2.4860 0.00000 175 2.5890 0.00000 176 2.7422 0.00000 177 2.7786 0.00000 178 2.9219 0.00000 179 3.0798 0.00000 180 3.0868 0.00000 181 3.1326 0.00000 182 3.1676 0.00000 183 3.3101 0.00000 184 3.3834 0.00000 185 3.3844 0.00000 186 3.4873 0.00000 187 3.5380 0.00000 188 3.6922 0.00000 189 3.7857 0.00000 190 3.8379 0.00000 191 3.9077 0.00000 192 4.0508 0.00000 193 4.1983 0.00000 194 4.2498 0.00000 195 4.3022 0.00000 196 4.3720 0.00000 197 4.4589 0.00000 198 4.5230 0.00000 199 4.6324 0.00000 200 4.6447 0.00000 201 4.8141 0.00000 202 4.8210 0.00000 203 4.8853 0.00000 204 4.9952 0.00000 205 5.0256 0.00000 206 5.1224 0.00000 207 5.1515 0.00000 208 5.2247 0.00000 209 5.2984 0.00000 210 5.4096 0.00000 211 5.4300 0.00000 212 5.5016 0.00000 213 5.5456 0.00000 214 5.5589 0.00000 215 5.6617 0.00000 216 5.6677 0.00000 217 5.7542 0.00000 218 5.7935 0.00000 219 5.8062 0.00000 220 5.8479 0.00000 221 5.9058 0.00000 222 5.9336 0.00000 223 6.0225 0.00000 224 6.0339 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5156 2.00000 2 -28.5156 2.00000 3 -26.3535 2.00000 4 -26.3535 2.00000 5 -25.6666 2.00000 6 -25.6666 2.00000 7 -25.5392 2.00000 8 -25.5392 2.00000 9 -25.2160 2.00000 10 -25.2160 2.00000 11 -25.0742 2.00000 12 -25.0742 2.00000 13 -24.6127 2.00000 14 -24.6127 2.00000 15 -24.4242 2.00000 16 -24.4242 2.00000 17 -24.3737 2.00000 18 -24.3737 2.00000 19 -24.3182 2.00000 20 -24.3182 2.00000 21 -24.0866 2.00000 22 -24.0866 2.00000 23 -23.3046 2.00000 24 -23.3046 2.00000 25 -23.1483 2.00000 26 -23.1483 2.00000 27 -22.1667 2.00000 28 -22.1667 2.00000 29 -21.8297 2.00000 30 -21.8297 2.00000 31 -21.5724 2.00000 32 -21.5724 2.00000 33 -21.2471 2.00000 34 -21.2471 2.00000 35 -20.3365 2.00000 36 -20.3365 2.00000 37 -20.2775 2.00000 38 -20.2775 2.00000 39 -20.0592 2.00000 40 -20.0592 2.00000 41 -14.6935 2.00000 42 -14.6935 2.00000 43 -14.2057 2.00000 44 -14.2057 2.00000 45 -13.6222 2.00000 46 -13.6222 2.00000 47 -13.4320 2.00000 48 -13.4320 2.00000 49 -12.9084 2.00000 50 -12.9084 2.00000 51 -12.8167 2.00000 52 -12.8167 2.00000 53 -12.6260 2.00000 54 -12.6260 2.00000 55 -11.9104 2.00000 56 -11.9104 2.00000 57 -11.6425 2.00000 58 -11.6425 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2885 2.00000 62 -11.2885 2.00000 63 -10.9167 2.00000 64 -10.9167 2.00000 65 -10.7726 2.00000 66 -10.7726 2.00000 67 -10.7492 2.00000 68 -10.7492 2.00000 69 -10.5684 2.00000 70 -10.5684 2.00000 71 -10.2872 2.00000 72 -10.2872 2.00000 73 -10.0845 2.00000 74 -10.0845 2.00000 75 -10.0218 2.00000 76 -10.0218 2.00000 77 -9.8324 2.00000 78 -9.8324 2.00000 79 -9.7297 2.00000 80 -9.7297 2.00000 81 -9.7017 2.00000 82 -9.7017 2.00000 83 -9.5722 2.00000 84 -9.5722 2.00000 85 -8.9940 2.00000 86 -8.9940 2.00000 87 -8.6996 2.00000 88 -8.6996 2.00000 89 -8.5115 2.00000 90 -8.5115 2.00000 91 -8.4469 2.00000 92 -8.4469 2.00000 93 -8.3277 2.00000 94 -8.3277 2.00000 95 -8.1497 2.00000 96 -8.1497 2.00000 97 -8.0874 2.00000 98 -8.0874 2.00000 99 -8.0130 2.00000 100 -8.0130 2.00000 101 -7.9476 2.00000 102 -7.9476 2.00000 103 -7.8453 2.00000 104 -7.8453 2.00000 105 -7.7560 2.00000 106 -7.7560 2.00000 107 -7.7268 2.00000 108 -7.7268 2.00000 109 -7.5667 2.00000 110 -7.5667 2.00000 111 -7.4792 2.00000 112 -7.4792 2.00000 113 -7.4478 2.00000 114 -7.4478 2.00000 115 -7.0850 2.00000 116 -7.0850 2.00000 117 -6.8707 2.00000 118 -6.8707 2.00000 119 -6.7074 2.00000 120 -6.7074 2.00000 121 -6.6717 2.00000 122 -6.6717 2.00000 123 -6.4406 2.00000 124 -6.4406 2.00000 125 -6.3051 2.00000 126 -6.3051 2.00000 127 -6.2062 2.00000 128 -6.2062 2.00000 129 -6.1487 2.00000 130 -6.1487 2.00000 131 -6.0124 2.00000 132 -6.0124 2.00000 133 -5.3300 2.00000 134 -5.3300 2.00000 135 -5.2541 2.00000 136 -5.2541 2.00000 137 -5.0148 2.00000 138 -5.0148 2.00000 139 -4.7976 2.00000 140 -4.7976 2.00000 141 -4.4828 2.00000 142 -4.4828 2.00000 143 -4.3304 2.00000 144 -4.3304 2.00000 145 -4.2578 2.00000 146 -4.2578 2.00000 147 -3.9311 2.00000 148 -3.9311 2.00000 149 -3.7709 2.00000 150 -3.7709 2.00000 151 -3.7183 2.00000 152 -3.7183 2.00000 153 -3.4842 2.00000 154 -3.4842 2.00000 155 -2.4305 2.00000 156 -2.4305 2.00000 157 -2.1923 2.00000 158 -2.1923 2.00000 159 -1.9382 2.00000 160 -1.9382 2.00000 161 -1.0876 0.00000 162 -1.0876 0.00000 163 0.4093 0.00000 164 0.4093 0.00000 165 1.2298 0.00000 166 1.2298 0.00000 167 1.5773 0.00000 168 1.5773 0.00000 169 1.9026 0.00000 170 1.9026 0.00000 171 2.1678 0.00000 172 2.1678 0.00000 173 2.4842 0.00000 174 2.4842 0.00000 175 2.6598 0.00000 176 2.6598 0.00000 177 2.9156 0.00000 178 2.9156 0.00000 179 3.0137 0.00000 180 3.0137 0.00000 181 3.1117 0.00000 182 3.1117 0.00000 183 3.2370 0.00000 184 3.2370 0.00000 185 3.4235 0.00000 186 3.4235 0.00000 187 3.5996 0.00000 188 3.5996 0.00000 189 3.7431 0.00000 190 3.7431 0.00000 191 3.9336 0.00000 192 3.9336 0.00000 193 4.2871 0.00000 194 4.2871 0.00000 195 4.4040 0.00000 196 4.4040 0.00000 197 4.4996 0.00000 198 4.4996 0.00000 199 4.6152 0.00000 200 4.6152 0.00000 201 4.7789 0.00000 202 4.7789 0.00000 203 4.9476 0.00000 204 4.9476 0.00000 205 5.0078 0.00000 206 5.0078 0.00000 207 5.2018 0.00000 208 5.2018 0.00000 209 5.2297 0.00000 210 5.2297 0.00000 211 5.4562 0.00000 212 5.4562 0.00000 213 5.5379 0.00000 214 5.5379 0.00000 215 5.6285 0.00000 216 5.6285 0.00000 217 5.7042 0.00000 218 5.7042 0.00000 219 5.8410 0.00000 220 5.8410 0.00000 221 5.9240 0.00000 222 5.9240 0.00000 223 5.9814 0.00000 224 5.9814 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5135 2.00000 2 -28.5132 2.00000 3 -26.3542 2.00000 4 -26.3519 2.00000 5 -25.6619 2.00000 6 -25.6457 2.00000 7 -25.5644 2.00000 8 -25.5536 2.00000 9 -25.2132 2.00000 10 -25.1948 2.00000 11 -25.0934 2.00000 12 -25.0887 2.00000 13 -24.6783 2.00000 14 -24.6742 2.00000 15 -24.4278 2.00000 16 -24.4240 2.00000 17 -24.4224 2.00000 18 -24.4147 2.00000 19 -24.1991 2.00000 20 -24.1977 2.00000 21 -24.0771 2.00000 22 -24.0734 2.00000 23 -23.3122 2.00000 24 -23.2978 2.00000 25 -23.1499 2.00000 26 -23.1476 2.00000 27 -22.1655 2.00000 28 -22.1618 2.00000 29 -21.8675 2.00000 30 -21.8564 2.00000 31 -21.5607 2.00000 32 -21.5271 2.00000 33 -21.2679 2.00000 34 -21.2123 2.00000 35 -20.3602 2.00000 36 -20.3182 2.00000 37 -20.2930 2.00000 38 -20.2833 2.00000 39 -20.0775 2.00000 40 -20.0280 2.00000 41 -14.7675 2.00000 42 -14.7173 2.00000 43 -14.2141 2.00000 44 -14.1971 2.00000 45 -13.7363 2.00000 46 -13.7195 2.00000 47 -13.4124 2.00000 48 -13.3548 2.00000 49 -13.0816 2.00000 50 -13.0414 2.00000 51 -12.8097 2.00000 52 -12.7431 2.00000 53 -12.5507 2.00000 54 -12.5469 2.00000 55 -11.8626 2.00000 56 -11.7736 2.00000 57 -11.6806 2.00000 58 -11.6512 2.00000 59 -11.4476 2.00000 60 -11.3237 2.00000 61 -11.2980 2.00000 62 -11.1388 2.00000 63 -10.9732 2.00000 64 -10.8858 2.00000 65 -10.8104 2.00000 66 -10.8022 2.00000 67 -10.7489 2.00000 68 -10.6604 2.00000 69 -10.5993 2.00000 70 -10.4400 2.00000 71 -10.2365 2.00000 72 -10.2184 2.00000 73 -10.0781 2.00000 74 -10.0773 2.00000 75 -10.0319 2.00000 76 -9.9876 2.00000 77 -9.9755 2.00000 78 -9.9367 2.00000 79 -9.7353 2.00000 80 -9.6848 2.00000 81 -9.6806 2.00000 82 -9.6763 2.00000 83 -9.5453 2.00000 84 -9.5314 2.00000 85 -9.0753 2.00000 86 -9.0218 2.00000 87 -8.7523 2.00000 88 -8.7369 2.00000 89 -8.6170 2.00000 90 -8.5553 2.00000 91 -8.3954 2.00000 92 -8.3715 2.00000 93 -8.2891 2.00000 94 -8.2815 2.00000 95 -8.1678 2.00000 96 -8.1648 2.00000 97 -8.1049 2.00000 98 -8.0956 2.00000 99 -8.0471 2.00000 100 -8.0431 2.00000 101 -7.9800 2.00000 102 -7.9683 2.00000 103 -7.8815 2.00000 104 -7.8447 2.00000 105 -7.7732 2.00000 106 -7.7509 2.00000 107 -7.6630 2.00000 108 -7.6543 2.00000 109 -7.5843 2.00000 110 -7.5601 2.00000 111 -7.5536 2.00000 112 -7.4675 2.00000 113 -7.4489 2.00000 114 -7.4037 2.00000 115 -7.1728 2.00000 116 -7.0292 2.00000 117 -6.9771 2.00000 118 -6.7585 2.00000 119 -6.7326 2.00000 120 -6.7171 2.00000 121 -6.6654 2.00000 122 -6.6406 2.00000 123 -6.4641 2.00000 124 -6.3808 2.00000 125 -6.3491 2.00000 126 -6.2788 2.00000 127 -6.2593 2.00000 128 -6.2196 2.00000 129 -6.1783 2.00000 130 -6.1644 2.00000 131 -6.0786 2.00000 132 -6.0690 2.00000 133 -5.4193 2.00000 134 -5.3363 2.00000 135 -5.2922 2.00000 136 -5.1940 2.00000 137 -5.0148 2.00000 138 -4.9464 2.00000 139 -4.8404 2.00000 140 -4.8305 2.00000 141 -4.5334 2.00000 142 -4.4236 2.00000 143 -4.3895 2.00000 144 -4.3300 2.00000 145 -4.2494 2.00000 146 -4.2327 2.00000 147 -3.9420 2.00000 148 -3.9262 2.00000 149 -3.8231 2.00000 150 -3.7433 2.00000 151 -3.7112 2.00000 152 -3.7104 2.00000 153 -3.4964 2.00000 154 -3.4449 2.00000 155 -2.4512 2.00000 156 -2.4097 2.00000 157 -2.2217 2.00000 158 -2.1516 2.00000 159 -1.9461 2.00000 160 -1.9297 2.00000 161 -0.8947 0.00000 162 -0.7494 0.00000 163 0.2175 0.00000 164 0.3180 0.00000 165 0.9303 0.00000 166 1.0829 0.00000 167 1.5402 0.00000 168 1.6931 0.00000 169 2.0559 0.00000 170 2.1004 0.00000 171 2.1495 0.00000 172 2.3009 0.00000 173 2.4841 0.00000 174 2.5620 0.00000 175 2.6577 0.00000 176 2.6782 0.00000 177 2.8396 0.00000 178 2.9313 0.00000 179 3.0028 0.00000 180 3.1227 0.00000 181 3.1384 0.00000 182 3.1778 0.00000 183 3.2449 0.00000 184 3.2724 0.00000 185 3.3440 0.00000 186 3.4422 0.00000 187 3.5889 0.00000 188 3.6231 0.00000 189 3.7149 0.00000 190 3.7222 0.00000 191 3.9061 0.00000 192 3.9340 0.00000 193 4.1710 0.00000 194 4.1787 0.00000 195 4.3376 0.00000 196 4.4050 0.00000 197 4.5046 0.00000 198 4.5085 0.00000 199 4.6715 0.00000 200 4.6991 0.00000 201 4.8048 0.00000 202 4.8559 0.00000 203 4.8608 0.00000 204 4.9855 0.00000 205 5.0094 0.00000 206 5.0138 0.00000 207 5.0636 0.00000 208 5.2007 0.00000 209 5.2604 0.00000 210 5.3588 0.00000 211 5.4166 0.00000 212 5.4975 0.00000 213 5.6049 0.00000 214 5.6112 0.00000 215 5.6623 0.00000 216 5.6634 0.00000 217 5.7028 0.00000 218 5.7325 0.00000 219 5.7746 0.00000 220 5.8467 0.00000 221 5.8798 0.00000 222 5.8851 0.00000 223 5.9444 0.00000 224 6.0165 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.015 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.015 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289060 Edisp (eV): -5.31491 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78804.27281 79207.08279-85720.89487 -392.46130 385.98942 323.49277 Hartree 83585.84805 83923.32042-77961.99567 -199.83092 188.21423 187.75326 E(xc) -1470.72590 -1470.08401 -1473.75361 -0.93857 1.03730 0.86775 Local ************************159318.31117 555.64109 -534.88813 -484.39499 n-local -842.89898 -835.55567 -856.95059 -2.93153 0.75291 1.13041 augment 207.25458 208.75293 219.93198 2.33088 -2.55086 -1.64345 Kinetic 6070.00461 6078.40572 6265.39710 38.39383 -38.13115 -28.19649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71967 -6.47258 -5.84789 0.08388 -0.11418 -0.01156 ------------------------------------------------------------------------------------- Total 2.93570 0.90678 -3.06372 0.28736 0.30953 -1.00231 in kB 2.53410 0.78273 -2.64461 0.24805 0.26719 -0.86520 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.311E+01 0.170E+01 0.145E+03 -.252E+01 -.117E+01 -.146E+03 -.566E+00 -.550E+00 0.150E+01 0.493E-04 -.147E-03 -.266E-03 0.311E+01 0.170E+01 0.145E+03 -.252E+01 -.117E+01 -.146E+03 -.566E+00 -.550E+00 0.150E+01 0.493E-04 -.147E-03 -.266E-03 -.166E+00 0.349E+00 -.279E+03 -.705E-01 -.992E+00 0.278E+03 0.236E+00 0.654E+00 0.107E+01 -.981E-04 -.262E-03 0.517E-03 -.166E+00 0.349E+00 -.279E+03 -.705E-01 -.992E+00 0.278E+03 0.236E+00 0.654E+00 0.107E+01 -.981E-04 -.262E-03 0.517E-03 -.783E+01 -.577E+01 -.289E+03 0.664E+01 0.734E+01 0.283E+03 0.120E+01 -.158E+01 0.590E+01 -.856E-03 0.321E-03 0.187E-02 0.494E+01 0.196E+01 0.993E+03 -.616E+01 -.492E+01 -.999E+03 0.124E+01 0.285E+01 0.612E+01 -.283E-02 0.366E-02 -.721E-03 -.783E+01 -.577E+01 -.289E+03 0.664E+01 0.734E+01 0.283E+03 0.120E+01 -.158E+01 0.590E+01 -.856E-03 0.321E-03 0.187E-02 0.494E+01 0.196E+01 0.993E+03 -.616E+01 -.492E+01 -.999E+03 0.124E+01 0.285E+01 0.612E+01 -.283E-02 0.366E-02 -.721E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.443E-02 -.221E-02 0.172E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.188E+02 -.578E-02 -.164E-03 -.168E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.443E-02 -.221E-02 0.172E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.336E+02 -.255E+02 0.188E+02 -.578E-02 -.164E-03 -.168E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.190E+01 -.108E+02 -.305E+02 0.191E-02 0.268E-02 0.369E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.826E-02 0.773E-02 0.217E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.990E+02 0.891E+03 -.190E+01 -.108E+02 -.305E+02 0.191E-02 0.268E-02 0.369E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.826E-02 0.773E-02 0.217E-02 0.653E+01 -.203E+03 0.331E+02 -.856E+01 0.244E+03 -.638E+02 0.200E+01 -.410E+02 0.307E+02 0.176E-02 -.412E-03 0.182E-02 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.470E-02 0.550E-02 -.329E-02 0.653E+01 -.203E+03 0.331E+02 -.856E+01 0.244E+03 -.638E+02 0.200E+01 -.410E+02 0.307E+02 0.176E-02 -.412E-03 0.182E-02 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.470E-02 0.550E-02 -.329E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 0.869E-02 0.216E-02 0.482E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.128E-01 0.124E-02 -.315E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.813E+01 0.869E-02 0.216E-02 0.482E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.128E-01 0.124E-02 -.315E-02 -.559E+01 -.163E+02 0.197E+03 -.920E+01 0.104E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.494E-02 -.257E-02 0.217E-02 0.164E+02 0.305E+02 0.596E+03 -.748E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.551E-02 -.157E-02 -.208E-02 -.559E+01 -.163E+02 0.197E+03 -.920E+01 0.104E+02 -.232E+03 0.148E+02 0.592E+01 0.350E+02 -.494E-02 -.257E-02 0.217E-02 0.164E+02 0.305E+02 0.596E+03 -.748E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.551E-02 -.157E-02 -.208E-02 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 -.360E-02 0.161E-01 -.673E-03 0.447E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.709E+01 -.117E+02 -.360E-02 -.695E-03 0.250E-02 -.374E+02 0.402E+02 0.937E+02 0.731E+02 -.500E+02 -.741E+02 -.357E+02 0.979E+01 -.196E+02 -.360E-02 0.161E-01 -.673E-03 0.447E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.709E+01 -.117E+02 -.360E-02 -.695E-03 0.250E-02 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.916E+01 -.310E+02 -.677E-02 -.324E-02 -.483E-02 -.578E+02 -.953E+01 0.519E+03 0.440E+02 -.355E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.611E-02 0.350E-02 -.259E-02 0.553E+02 -.296E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.916E+01 -.310E+02 -.677E-02 -.324E-02 -.483E-02 -.578E+02 -.953E+01 0.519E+03 0.440E+02 -.355E+01 -.493E+03 0.137E+02 0.131E+02 -.266E+02 -.611E-02 0.350E-02 -.259E-02 0.328E+01 -.694E+01 -.757E+03 -.210E+02 0.838E+01 0.785E+03 0.177E+02 -.144E+01 -.282E+02 0.110E-01 0.399E-02 0.400E-02 0.316E+02 0.736E+01 -.108E+04 -.521E+02 0.922E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.894E-02 0.263E-02 0.284E-02 0.328E+01 -.694E+01 -.757E+03 -.210E+02 0.838E+01 0.785E+03 0.177E+02 -.144E+01 -.282E+02 0.110E-01 0.399E-02 0.400E-02 0.316E+02 0.736E+01 -.108E+04 -.521E+02 0.922E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.894E-02 0.263E-02 0.284E-02 0.189E+01 0.473E+00 -.787E+03 0.146E+02 0.208E+01 0.813E+03 -.166E+02 -.255E+01 -.267E+02 0.241E-02 0.277E-02 0.690E-02 -.329E+02 0.973E+01 -.108E+04 0.551E+02 0.751E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.249E-02 -.398E-03 -.275E-02 0.189E+01 0.473E+00 -.787E+03 0.146E+02 0.208E+01 0.813E+03 -.166E+02 -.255E+01 -.267E+02 0.241E-02 0.277E-02 0.690E-02 -.329E+02 0.973E+01 -.108E+04 0.551E+02 0.751E+01 0.111E+04 -.223E+02 -.172E+02 -.268E+02 0.249E-02 -.398E-03 -.275E-02 -.316E+02 -.313E+02 -.110E+04 0.579E+02 0.351E+02 0.107E+04 -.263E+02 -.378E+01 0.328E+02 0.521E-02 -.462E-02 0.143E-02 0.589E+01 -.941E+01 -.394E+03 -.464E+01 0.249E+02 0.419E+03 -.127E+01 -.155E+02 -.246E+02 0.137E-02 -.512E-02 0.438E-02 -.316E+02 -.313E+02 -.110E+04 0.579E+02 0.351E+02 0.107E+04 -.263E+02 -.378E+01 0.328E+02 0.521E-02 -.462E-02 0.143E-02 0.589E+01 -.941E+01 -.394E+03 -.464E+01 0.249E+02 0.419E+03 -.127E+01 -.155E+02 -.246E+02 0.137E-02 -.512E-02 0.438E-02 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.222E-03 -.131E-03 0.224E-03 0.159E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.448E+01 0.219E-04 -.656E-03 -.693E-03 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.299E+02 0.178E+01 -.636E+01 -.510E+01 -.222E-03 -.131E-03 0.224E-03 0.159E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.448E+01 0.219E-04 -.656E-03 -.693E-03 -.496E+02 0.309E+02 -.417E+01 0.557E+02 -.353E+02 0.747E+01 -.616E+01 0.443E+01 -.327E+01 -.774E-04 -.234E-03 0.185E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.120E-04 -.425E-03 0.180E-03 -.496E+02 0.309E+02 -.417E+01 0.557E+02 -.353E+02 0.747E+01 -.616E+01 0.443E+01 -.327E+01 -.774E-04 -.234E-03 0.185E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.120E-04 -.425E-03 0.180E-03 0.563E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 -.737E-03 0.546E-03 -.212E-03 -.345E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.284E+00 -.707E-04 0.283E-03 0.647E-04 0.563E+02 0.508E+02 0.574E+02 -.623E+02 -.559E+02 -.603E+02 0.602E+01 0.500E+01 0.290E+01 -.737E-03 0.546E-03 -.212E-03 -.345E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.284E+00 -.707E-04 0.283E-03 0.647E-04 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.291E+01 -.733E+01 0.574E+00 0.403E-04 -.103E-05 -.326E-05 -.906E+01 0.224E+02 0.190E+03 0.969E+01 -.278E+02 -.195E+03 -.610E+00 0.548E+01 0.475E+01 -.697E-03 -.351E-03 -.781E-04 0.255E+02 -.583E+02 0.220E+02 -.284E+02 0.656E+02 -.226E+02 0.291E+01 -.733E+01 0.574E+00 0.403E-04 -.103E-05 -.326E-05 -.906E+01 0.224E+02 0.190E+03 0.969E+01 -.278E+02 -.195E+03 -.610E+00 0.548E+01 0.475E+01 -.697E-03 -.351E-03 -.781E-04 -.682E+02 -.194E+02 0.736E+02 0.754E+02 0.208E+02 -.766E+02 -.725E+01 -.141E+01 0.305E+01 -.212E-03 -.213E-03 -.517E-03 0.885E+00 -.243E+01 0.162E+03 -.423E+01 0.297E+01 -.166E+03 0.336E+01 -.531E+00 0.469E+01 -.824E-04 0.954E-04 0.323E-03 -.682E+02 -.194E+02 0.736E+02 0.754E+02 0.208E+02 -.766E+02 -.725E+01 -.141E+01 0.305E+01 -.212E-03 -.213E-03 -.517E-03 0.885E+00 -.243E+01 0.162E+03 -.423E+01 0.297E+01 -.166E+03 0.336E+01 -.531E+00 0.469E+01 -.824E-04 0.954E-04 0.323E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.863E+02 0.215E+01 0.380E+01 0.384E+01 -.190E-03 0.311E-03 -.939E-04 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 0.124E-03 0.476E-03 -.442E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.863E+02 0.215E+01 0.380E+01 0.384E+01 -.190E-03 0.311E-03 -.939E-04 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 0.124E-03 0.476E-03 -.442E-03 0.285E+01 -.212E+02 -.407E+02 -.403E+01 0.255E+02 0.350E+02 0.118E+01 -.429E+01 0.568E+01 0.696E-03 0.307E-03 0.370E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.701E+02 0.147E+03 0.338E+00 0.721E+01 0.244E+01 0.471E-03 -.125E-03 0.110E-03 0.285E+01 -.212E+02 -.407E+02 -.403E+01 0.255E+02 0.350E+02 0.118E+01 -.429E+01 0.568E+01 0.696E-03 0.307E-03 0.370E-03 0.160E+02 0.628E+02 -.149E+03 -.163E+02 -.701E+02 0.147E+03 0.338E+00 0.721E+01 0.244E+01 0.471E-03 -.125E-03 0.110E-03 -.491E+02 0.136E+02 -.104E+03 0.553E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.141E+01 0.415E-03 0.413E-03 0.467E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.155E-03 -.322E-04 0.533E-03 -.491E+02 0.136E+02 -.104E+03 0.553E+02 -.176E+02 0.102E+03 -.620E+01 0.397E+01 0.141E+01 0.415E-03 0.413E-03 0.467E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.155E-03 -.322E-04 0.533E-03 0.472E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.154E+01 -.308E-03 -.122E-03 0.541E-03 0.526E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.653E+01 -.240E+01 0.314E+01 0.716E-04 0.102E-04 -.266E-04 0.472E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.596E+01 0.398E+01 0.154E+01 -.308E-03 -.122E-03 0.541E-03 0.526E+02 -.181E+02 -.147E+03 -.592E+02 0.205E+02 0.144E+03 0.653E+01 -.240E+01 0.314E+01 0.716E-04 0.102E-04 -.266E-04 -.321E+01 -.139E+02 -.487E+02 0.431E+01 0.177E+02 0.435E+02 -.112E+01 -.380E+01 0.520E+01 0.175E-03 0.226E-03 0.654E-03 -.129E+02 0.656E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.641E-01 0.746E+01 0.213E+01 0.293E-03 -.860E-04 -.219E-03 -.321E+01 -.139E+02 -.487E+02 0.431E+01 0.177E+02 0.435E+02 -.112E+01 -.380E+01 0.520E+01 0.175E-03 0.226E-03 0.654E-03 -.129E+02 0.656E+02 -.153E+03 0.129E+02 -.730E+02 0.151E+03 -.641E-01 0.746E+01 0.213E+01 0.293E-03 -.860E-04 -.219E-03 0.587E+02 -.563E+02 -.209E+03 -.647E+02 0.619E+02 0.211E+03 0.597E+01 -.562E+01 -.201E+01 -.652E-04 -.154E-03 0.213E-03 0.386E+02 0.108E+02 -.368E+01 -.453E+02 -.124E+02 -.383E+00 0.664E+01 0.159E+01 0.403E+01 -.850E-04 -.540E-03 0.373E-03 0.587E+02 -.563E+02 -.209E+03 -.647E+02 0.619E+02 0.211E+03 0.597E+01 -.562E+01 -.201E+01 -.652E-04 -.154E-03 0.213E-03 0.386E+02 0.108E+02 -.368E+01 -.453E+02 -.124E+02 -.383E+00 0.664E+01 0.159E+01 0.403E+01 -.850E-04 -.540E-03 0.373E-03 -.826E+01 0.530E+02 -.246E+03 0.908E+01 -.587E+02 0.253E+03 -.833E+00 0.572E+01 -.616E+01 0.648E-03 -.261E-03 -.384E-03 -.332E+02 0.223E+02 -.620E+01 0.395E+02 -.250E+02 0.230E+01 -.633E+01 0.272E+01 0.386E+01 -.931E-04 -.140E-03 0.520E-03 -.826E+01 0.530E+02 -.246E+03 0.908E+01 -.587E+02 0.253E+03 -.833E+00 0.572E+01 -.616E+01 0.648E-03 -.261E-03 -.384E-03 -.332E+02 0.223E+02 -.620E+01 0.395E+02 -.250E+02 0.230E+01 -.633E+01 0.272E+01 0.386E+01 -.931E-04 -.140E-03 0.520E-03 ----------------------------------------------------------------------------------------------- 0.545E+00 0.354E+02 0.151E+03 0.711E-14 0.782E-13 -.148E-11 -.516E+00 -.355E+02 -.151E+03 -.347E-01 0.602E-01 0.418E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21454 -0.12688 15.13935 0.025143 -0.005838 -0.012641 3.39070 4.82342 15.13935 0.025143 -0.005838 -0.012641 6.94199 9.13811 21.22423 -0.003956 0.004038 -0.001677 3.33676 4.18782 21.22423 -0.003956 0.004038 -0.001677 3.24272 8.19486 19.00821 0.011426 -0.003983 -0.001391 3.82878 1.51433 12.62588 0.009764 -0.102400 -0.005597 6.84796 3.24456 19.00821 0.011426 -0.003983 -0.001391 0.22355 6.46462 12.62588 0.009764 -0.102400 -0.005597 0.88328 2.45900 18.78760 0.008156 -0.036135 -0.007968 6.33442 7.39922 12.30682 0.011994 0.022473 0.001843 4.48852 7.40930 18.78760 0.008156 -0.036135 -0.007968 2.72919 2.44893 12.30682 0.011994 0.022473 0.001843 3.32625 8.74297 20.47899 -0.034087 -0.004810 0.022040 3.91137 0.35520 11.77137 0.009634 0.034071 0.006349 6.93148 3.79268 20.47899 -0.034087 -0.004810 0.022040 0.30613 5.30549 11.77137 0.009634 0.034071 0.006349 3.11330 9.34212 18.13916 -0.026836 -0.004327 -0.004223 3.58353 0.99278 14.09661 0.009769 0.028545 0.004349 6.71854 4.39183 18.13916 -0.026836 -0.004327 -0.004223 -0.02170 5.94308 14.09661 0.009769 0.028545 0.004349 2.07977 7.27574 18.95215 0.027947 0.043182 -0.006197 5.13182 2.27911 12.70218 -0.024045 0.008463 -0.005613 5.68500 2.32544 18.95215 0.027947 0.043182 -0.006197 1.52659 7.22940 12.70218 -0.024045 0.008463 -0.005613 1.13320 0.61155 16.57162 0.000004 0.000697 0.003074 5.43698 8.79195 14.20904 -0.001621 -0.008873 -0.007795 4.73843 5.56185 16.57162 0.000004 0.000697 0.003074 1.83175 3.84166 14.20904 -0.001621 -0.008873 -0.007795 1.85504 5.15764 16.63566 0.007294 0.009911 0.011078 4.90486 4.59820 13.88718 0.006671 0.015193 0.009298 5.46028 0.20735 16.63566 0.007294 0.009911 0.011078 1.29963 9.54850 13.88718 0.006671 0.015193 0.009298 0.53612 7.70824 15.88457 0.004349 0.004433 -0.006570 6.71714 1.88501 14.64247 -0.001688 -0.002304 0.005107 4.14135 2.75795 15.88457 0.004349 0.004433 -0.006570 3.11190 6.83530 14.64247 -0.001688 -0.002304 0.005107 1.26825 0.58861 20.65494 -0.005412 -0.010423 0.000457 1.24555 7.88421 21.99398 0.003294 -0.000548 -0.004556 4.87348 5.53891 20.65494 -0.005412 -0.010423 0.000457 4.85078 2.93392 21.99398 0.003294 -0.000548 -0.004556 1.76185 5.50413 20.77077 -0.007515 0.001065 -0.000924 1.83858 2.91357 21.98230 -0.005959 0.022183 0.004234 5.36708 0.55384 20.77077 -0.007515 0.001065 -0.000924 5.44381 7.86386 21.98230 -0.005959 0.022183 0.004234 3.43309 5.11610 23.15382 -0.006143 0.001594 0.003920 3.30437 3.38223 19.39504 -0.016734 0.001305 -0.004562 7.03833 0.16580 23.15382 -0.006143 0.001594 0.003920 6.90961 8.33252 19.39504 -0.016734 0.001305 -0.004562 0.93822 1.34385 17.18281 -0.002713 0.005618 0.000851 5.76713 8.25689 13.37310 -0.004986 0.012571 0.008797 4.54345 6.29414 17.18281 -0.002713 0.005618 0.000851 2.16190 3.30659 13.37310 -0.004986 0.012571 0.008797 1.85874 0.09993 16.97882 -0.000058 -0.001140 0.002081 4.75022 9.44572 13.91361 0.010259 -0.011597 -0.003266 5.46398 5.05023 16.97882 -0.000058 -0.001140 0.002081 1.14498 4.49543 13.91361 0.010259 -0.011597 -0.003266 1.14000 4.58865 16.29394 -0.006182 -0.011447 -0.004200 5.75568 5.12769 13.91939 -0.013740 -0.017805 -0.004059 4.74523 9.53894 16.29394 -0.006182 -0.011447 -0.004200 2.15045 0.17739 13.91939 -0.013740 -0.017805 -0.004059 1.47489 6.06676 16.55291 0.009631 -0.008876 -0.000380 5.00292 3.83727 13.24225 0.007881 0.008855 0.006559 5.08013 1.11646 16.55291 0.009631 -0.008876 -0.000380 1.39769 8.78757 13.24225 0.007881 0.008855 0.006559 1.43038 7.87786 15.50498 -0.000608 -0.001761 0.001839 6.11419 1.99218 13.80082 0.001828 0.004444 0.004367 5.03561 2.92757 15.50498 -0.000608 -0.001761 0.001839 2.50895 6.94247 13.80082 0.001828 0.004444 0.004367 0.18158 7.02698 15.17761 0.000880 0.001122 0.004874 0.33739 2.36728 14.43351 0.007788 0.002821 0.001075 3.78681 2.07668 15.17761 0.000880 0.001122 0.004874 3.94263 7.31757 14.43351 0.007788 0.002821 0.001075 1.11230 1.18376 19.85882 -0.008979 0.003939 -0.013061 1.20967 6.94712 21.66274 0.001580 -0.002375 -0.005390 4.71754 6.13406 19.85882 -0.008979 0.003939 -0.013061 4.81490 1.99683 21.66274 0.001580 -0.002375 -0.005390 2.08945 0.06089 20.45453 -0.003004 -0.001339 0.007835 2.08623 8.19969 21.55652 0.002096 -0.001606 0.007848 5.69469 5.01118 20.45453 -0.003004 -0.001339 0.007835 5.69146 3.24940 21.55652 0.002096 -0.001606 0.007848 0.95121 4.96071 20.55008 0.012237 0.003300 -0.002721 0.99066 3.21748 21.56252 0.000465 -0.010912 -0.002022 4.55645 0.01041 20.55008 0.012237 0.003300 -0.002721 4.59589 8.16777 21.56252 0.000465 -0.010912 -0.002022 1.92897 6.10232 19.95926 -0.000803 -0.007442 0.001808 1.84240 1.96442 21.69637 -0.004788 -0.008796 -0.002930 5.53420 1.15202 19.95926 -0.000803 -0.007442 0.001808 5.44763 6.91472 21.69637 -0.004788 -0.008796 -0.002930 2.73721 5.74652 23.40684 -0.006554 0.015237 -0.002764 2.48273 3.17515 18.89002 0.006039 0.006524 0.005654 6.34244 0.79623 23.40684 -0.006554 0.015237 -0.002764 6.08797 8.12545 18.89002 0.006039 0.006524 0.005654 -0.10023 -0.48142 23.87644 -0.013468 0.005488 -0.008535 0.48589 7.98732 18.90865 0.003752 -0.002336 -0.006291 3.50500 4.46888 23.87644 -0.013468 0.005488 -0.008535 4.09113 3.03703 18.90865 0.003752 -0.002336 -0.006291 ----------------------------------------------------------------------------------- total drift: -0.005193 -0.001851 -0.005395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7848836899 eV energy without entropy= -504.7848836893 energy(sigma->0) = -504.78488369 d Force = 0.2258520E-05[-0.251E-04, 0.296E-04] d Energy = 0.2003010E-05 0.256E-06 d Force =-0.2042631E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2042631E+01-0.154E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3478571E-03 (-0.2235122E-01) number of electron 320.0000008 magnetization augmentation part 24.2911168 magnetization free energy = -0.499469625861E+03 energy without entropy= -0.499469625861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4235991E-03 (-0.4715259E-03) number of electron 320.0000008 magnetization augmentation part 24.2913002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.499470049460E+03 energy without entropy= -0.499470049460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2216077E-04 (-0.9558429E-05) number of electron 320.0000008 magnetization augmentation part 24.2911873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.0564 1.7002 free energy = -0.499470027300E+03 energy without entropy= -0.499470027299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1813736E-05 (-0.8256157E-05) number of electron 320.0000008 magnetization augmentation part 24.2911873 magnetization free energy = -0.499470025486E+03 energy without entropy= -0.499470025485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6400 2 -41.6400 3 -44.6096 4 -44.6096 5-100.0774 6 -96.0316 7-100.0774 8 -96.0316 9 -79.8406 10 -75.7058 11 -79.8406 12 -75.7058 13 -80.1779 14 -75.2899 15 -80.1779 16 -75.2899 17 -79.4093 18 -76.1719 19 -79.4093 20 -76.1719 21 -79.7643 22 -75.9410 23 -79.7643 24 -75.9410 25 -78.5517 26 -77.0832 27 -78.5517 28 -77.0832 29 -78.4199 30 -76.6432 31 -78.4199 32 -76.6432 33 -77.5484 34 -77.2923 35 -77.5484 36 -77.2923 37 -80.7508 38 -80.7417 39 -80.7508 40 -80.7417 41 -80.7004 42 -80.5624 43 -80.7004 44 -80.5624 45 -81.6547 46 -79.8960 47 -81.6547 48 -79.8960 49 -42.4850 50 -39.3706 51 -42.4850 52 -39.3706 53 -42.3271 54 -40.5058 55 -42.3271 56 -40.5058 57 -42.2995 58 -39.8243 59 -42.2995 60 -39.8243 61 -41.8677 62 -39.7601 63 -41.8677 64 -39.7601 65 -41.3706 66 -39.7120 67 -41.3706 68 -39.7120 69 -40.0104 70 -41.0238 71 -40.0104 72 -41.0238 73 -43.7537 74 -44.1892 75 -43.7537 76 -44.1892 77 -44.1110 78 -44.1269 79 -44.1110 80 -44.1269 81 -44.0218 82 -44.0943 83 -44.0218 84 -44.0943 85 -43.4489 86 -44.0384 87 -43.4489 88 -44.0384 89 -45.5135 90 -43.2821 91 -45.5135 92 -43.2821 93 -45.4757 94 -43.2427 95 -45.4757 96 -43.2427 E-fermi : -1.7136 XC(G=0): -4.2292 alpha+bet : -3.1374 Fermi energy: -1.7135937765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5243 2.00000 2 -28.5063 2.00000 3 -26.3584 2.00000 4 -26.3492 2.00000 5 -25.7211 2.00000 6 -25.6252 2.00000 7 -25.5217 2.00000 8 -25.4415 2.00000 9 -25.4155 2.00000 10 -25.1848 2.00000 11 -25.0618 2.00000 12 -25.0158 2.00000 13 -24.6178 2.00000 14 -24.6104 2.00000 15 -24.4338 2.00000 16 -24.4117 2.00000 17 -24.3833 2.00000 18 -24.3643 2.00000 19 -24.3233 2.00000 20 -24.3111 2.00000 21 -24.1446 2.00000 22 -24.0397 2.00000 23 -23.3150 2.00000 24 -23.2907 2.00000 25 -23.1485 2.00000 26 -23.1465 2.00000 27 -22.1656 2.00000 28 -22.1651 2.00000 29 -21.8322 2.00000 30 -21.8245 2.00000 31 -21.6167 2.00000 32 -21.5327 2.00000 33 -21.2993 2.00000 34 -21.1880 2.00000 35 -20.3731 2.00000 36 -20.3076 2.00000 37 -20.2933 2.00000 38 -20.2625 2.00000 39 -20.0939 2.00000 40 -20.0214 2.00000 41 -14.8401 2.00000 42 -14.4432 2.00000 43 -14.2160 2.00000 44 -14.1934 2.00000 45 -13.8575 2.00000 46 -13.7322 2.00000 47 -13.4658 2.00000 48 -13.1359 2.00000 49 -12.9649 2.00000 50 -12.8427 2.00000 51 -12.8330 2.00000 52 -12.8046 2.00000 53 -12.6027 2.00000 54 -12.5696 2.00000 55 -12.0661 2.00000 56 -11.8536 2.00000 57 -11.7703 2.00000 58 -11.6319 2.00000 59 -11.5783 2.00000 60 -11.3377 2.00000 61 -11.3076 2.00000 62 -11.2195 2.00000 63 -11.0305 2.00000 64 -10.8517 2.00000 65 -10.8172 2.00000 66 -10.7194 2.00000 67 -10.6949 2.00000 68 -10.6932 2.00000 69 -10.5847 2.00000 70 -10.4698 2.00000 71 -10.4026 2.00000 72 -10.2284 2.00000 73 -10.1660 2.00000 74 -10.0531 2.00000 75 -10.0326 2.00000 76 -10.0165 2.00000 77 -9.9741 2.00000 78 -9.7777 2.00000 79 -9.7533 2.00000 80 -9.7468 2.00000 81 -9.7347 2.00000 82 -9.6113 2.00000 83 -9.6049 2.00000 84 -9.4843 2.00000 85 -9.1733 2.00000 86 -8.8769 2.00000 87 -8.7198 2.00000 88 -8.6883 2.00000 89 -8.5049 2.00000 90 -8.4869 2.00000 91 -8.4812 2.00000 92 -8.3565 2.00000 93 -8.3542 2.00000 94 -8.3172 2.00000 95 -8.2094 2.00000 96 -8.1565 2.00000 97 -8.0879 2.00000 98 -8.0841 2.00000 99 -7.9703 2.00000 100 -7.9666 2.00000 101 -7.9065 2.00000 102 -7.8997 2.00000 103 -7.8920 2.00000 104 -7.8399 2.00000 105 -7.8129 2.00000 106 -7.8097 2.00000 107 -7.7471 2.00000 108 -7.7366 2.00000 109 -7.7189 2.00000 110 -7.5222 2.00000 111 -7.5129 2.00000 112 -7.4750 2.00000 113 -7.4512 2.00000 114 -7.3163 2.00000 115 -7.1375 2.00000 116 -6.9372 2.00000 117 -6.7999 2.00000 118 -6.7761 2.00000 119 -6.7572 2.00000 120 -6.7112 2.00000 121 -6.7086 2.00000 122 -6.6768 2.00000 123 -6.4861 2.00000 124 -6.4844 2.00000 125 -6.3355 2.00000 126 -6.3210 2.00000 127 -6.2290 2.00000 128 -6.2267 2.00000 129 -6.1795 2.00000 130 -6.0456 2.00000 131 -6.0364 2.00000 132 -5.9752 2.00000 133 -5.3853 2.00000 134 -5.3177 2.00000 135 -5.3169 2.00000 136 -5.2061 2.00000 137 -5.0326 2.00000 138 -4.9693 2.00000 139 -4.8464 2.00000 140 -4.7618 2.00000 141 -4.5049 2.00000 142 -4.4812 2.00000 143 -4.4266 2.00000 144 -4.2824 2.00000 145 -4.2659 2.00000 146 -4.1518 2.00000 147 -3.9270 2.00000 148 -3.9031 2.00000 149 -3.8064 2.00000 150 -3.7995 2.00000 151 -3.7006 2.00000 152 -3.6751 2.00000 153 -3.5595 2.00000 154 -3.4236 2.00000 155 -2.4694 2.00000 156 -2.4079 2.00000 157 -2.2448 2.00000 158 -2.1435 2.00000 159 -1.9465 2.00000 160 -1.9203 2.00000 161 -1.5099 0.00000 162 -0.2951 0.00000 163 -0.0017 0.00000 164 0.3598 0.00000 165 1.0353 0.00000 166 1.2536 0.00000 167 1.5083 0.00000 168 1.8487 0.00000 169 1.9676 0.00000 170 1.9768 0.00000 171 1.9955 0.00000 172 2.2462 0.00000 173 2.4555 0.00000 174 2.5067 0.00000 175 2.6882 0.00000 176 2.7860 0.00000 177 2.8773 0.00000 178 2.9514 0.00000 179 3.0002 0.00000 180 3.0069 0.00000 181 3.0138 0.00000 182 3.1698 0.00000 183 3.1968 0.00000 184 3.2913 0.00000 185 3.3783 0.00000 186 3.4856 0.00000 187 3.5594 0.00000 188 3.7508 0.00000 189 3.7729 0.00000 190 3.7914 0.00000 191 3.8097 0.00000 192 3.9493 0.00000 193 4.1281 0.00000 194 4.1385 0.00000 195 4.1554 0.00000 196 4.2163 0.00000 197 4.2875 0.00000 198 4.4686 0.00000 199 4.5268 0.00000 200 4.6213 0.00000 201 4.7141 0.00000 202 4.9784 0.00000 203 4.9790 0.00000 204 5.0508 0.00000 205 5.1719 0.00000 206 5.2395 0.00000 207 5.2914 0.00000 208 5.2949 0.00000 209 5.3340 0.00000 210 5.3587 0.00000 211 5.4781 0.00000 212 5.5059 0.00000 213 5.5669 0.00000 214 5.5869 0.00000 215 5.6522 0.00000 216 5.6581 0.00000 217 5.7416 0.00000 218 5.7977 0.00000 219 5.8086 0.00000 220 5.8733 0.00000 221 5.8908 0.00000 222 5.9696 0.00000 223 5.9784 0.00000 224 6.0724 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5176 2.00000 2 -28.5086 2.00000 3 -26.3557 2.00000 4 -26.3511 2.00000 5 -25.7025 2.00000 6 -25.6566 2.00000 7 -25.4985 2.00000 8 -25.4602 2.00000 9 -25.3686 2.00000 10 -25.2539 2.00000 11 -25.0549 2.00000 12 -25.0330 2.00000 13 -24.6727 2.00000 14 -24.6603 2.00000 15 -24.4310 2.00000 16 -24.4271 2.00000 17 -24.4171 2.00000 18 -24.4158 2.00000 19 -24.2122 2.00000 20 -24.1799 2.00000 21 -24.1214 2.00000 22 -24.0432 2.00000 23 -23.3101 2.00000 24 -23.2978 2.00000 25 -23.1480 2.00000 26 -23.1470 2.00000 27 -22.1625 2.00000 28 -22.1619 2.00000 29 -21.8599 2.00000 30 -21.8589 2.00000 31 -21.5720 2.00000 32 -21.5295 2.00000 33 -21.2633 2.00000 34 -21.2107 2.00000 35 -20.3565 2.00000 36 -20.3180 2.00000 37 -20.2942 2.00000 38 -20.2846 2.00000 39 -20.0705 2.00000 40 -20.0343 2.00000 41 -14.8135 2.00000 42 -14.6366 2.00000 43 -14.2107 2.00000 44 -14.1989 2.00000 45 -13.8628 2.00000 46 -13.7843 2.00000 47 -13.3234 2.00000 48 -13.2664 2.00000 49 -13.0830 2.00000 50 -13.0211 2.00000 51 -12.7816 2.00000 52 -12.7532 2.00000 53 -12.5763 2.00000 54 -12.5080 2.00000 55 -11.9801 2.00000 56 -11.9276 2.00000 57 -11.5958 2.00000 58 -11.5221 2.00000 59 -11.4847 2.00000 60 -11.2839 2.00000 61 -11.2570 2.00000 62 -11.2283 2.00000 63 -10.9787 2.00000 64 -10.8672 2.00000 65 -10.8193 2.00000 66 -10.7738 2.00000 67 -10.7305 2.00000 68 -10.6404 2.00000 69 -10.5707 2.00000 70 -10.4808 2.00000 71 -10.2907 2.00000 72 -10.2133 2.00000 73 -10.1067 2.00000 74 -10.0708 2.00000 75 -10.0353 2.00000 76 -9.9930 2.00000 77 -9.9684 2.00000 78 -9.9634 2.00000 79 -9.7712 2.00000 80 -9.7545 2.00000 81 -9.6880 2.00000 82 -9.5829 2.00000 83 -9.5563 2.00000 84 -9.4567 2.00000 85 -9.1249 2.00000 86 -8.8827 2.00000 87 -8.8079 2.00000 88 -8.7099 2.00000 89 -8.5708 2.00000 90 -8.5446 2.00000 91 -8.3932 2.00000 92 -8.3639 2.00000 93 -8.3155 2.00000 94 -8.2829 2.00000 95 -8.2056 2.00000 96 -8.1243 2.00000 97 -8.0954 2.00000 98 -8.0876 2.00000 99 -8.0549 2.00000 100 -8.0313 2.00000 101 -8.0084 2.00000 102 -7.9699 2.00000 103 -7.9330 2.00000 104 -7.8268 2.00000 105 -7.8089 2.00000 106 -7.7558 2.00000 107 -7.7399 2.00000 108 -7.7002 2.00000 109 -7.6504 2.00000 110 -7.5347 2.00000 111 -7.4964 2.00000 112 -7.4913 2.00000 113 -7.4518 2.00000 114 -7.4439 2.00000 115 -7.0725 2.00000 116 -7.0276 2.00000 117 -6.8256 2.00000 118 -6.8137 2.00000 119 -6.7307 2.00000 120 -6.7128 2.00000 121 -6.6788 2.00000 122 -6.6309 2.00000 123 -6.4176 2.00000 124 -6.4012 2.00000 125 -6.3427 2.00000 126 -6.3294 2.00000 127 -6.2837 2.00000 128 -6.2017 2.00000 129 -6.1774 2.00000 130 -6.1584 2.00000 131 -6.0903 2.00000 132 -6.0653 2.00000 133 -5.3916 2.00000 134 -5.3599 2.00000 135 -5.3018 2.00000 136 -5.2169 2.00000 137 -5.0079 2.00000 138 -4.9714 2.00000 139 -4.8303 2.00000 140 -4.7953 2.00000 141 -4.4982 2.00000 142 -4.4973 2.00000 143 -4.3672 2.00000 144 -4.3095 2.00000 145 -4.2707 2.00000 146 -4.2272 2.00000 147 -3.9408 2.00000 148 -3.9338 2.00000 149 -3.7831 2.00000 150 -3.7701 2.00000 151 -3.7007 2.00000 152 -3.6970 2.00000 153 -3.5150 2.00000 154 -3.4475 2.00000 155 -2.4404 2.00000 156 -2.4112 2.00000 157 -2.2159 2.00000 158 -2.1658 2.00000 159 -1.9471 2.00000 160 -1.9347 2.00000 161 -1.1625 0.00000 162 -0.4513 0.00000 163 0.3435 0.00000 164 0.4468 0.00000 165 0.7485 0.00000 166 1.1688 0.00000 167 1.5043 0.00000 168 1.6336 0.00000 169 1.8123 0.00000 170 1.8611 0.00000 171 2.1898 0.00000 172 2.3536 0.00000 173 2.4734 0.00000 174 2.4859 0.00000 175 2.5891 0.00000 176 2.7418 0.00000 177 2.7789 0.00000 178 2.9230 0.00000 179 3.0799 0.00000 180 3.0867 0.00000 181 3.1325 0.00000 182 3.1679 0.00000 183 3.3101 0.00000 184 3.3836 0.00000 185 3.3846 0.00000 186 3.4877 0.00000 187 3.5390 0.00000 188 3.6913 0.00000 189 3.7865 0.00000 190 3.8381 0.00000 191 3.9086 0.00000 192 4.0505 0.00000 193 4.1991 0.00000 194 4.2496 0.00000 195 4.3047 0.00000 196 4.3722 0.00000 197 4.4577 0.00000 198 4.5240 0.00000 199 4.6320 0.00000 200 4.6446 0.00000 201 4.8131 0.00000 202 4.8211 0.00000 203 4.8856 0.00000 204 4.9957 0.00000 205 5.0263 0.00000 206 5.1229 0.00000 207 5.1531 0.00000 208 5.2250 0.00000 209 5.2994 0.00000 210 5.4105 0.00000 211 5.4304 0.00000 212 5.5015 0.00000 213 5.5457 0.00000 214 5.5592 0.00000 215 5.6617 0.00000 216 5.6696 0.00000 217 5.7550 0.00000 218 5.7934 0.00000 219 5.8071 0.00000 220 5.8487 0.00000 221 5.9059 0.00000 222 5.9330 0.00000 223 6.0232 0.00000 224 6.0362 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5153 2.00000 2 -28.5153 2.00000 3 -26.3537 2.00000 4 -26.3537 2.00000 5 -25.6677 2.00000 6 -25.6677 2.00000 7 -25.5391 2.00000 8 -25.5391 2.00000 9 -25.2170 2.00000 10 -25.2170 2.00000 11 -25.0754 2.00000 12 -25.0754 2.00000 13 -24.6125 2.00000 14 -24.6125 2.00000 15 -24.4229 2.00000 16 -24.4229 2.00000 17 -24.3732 2.00000 18 -24.3732 2.00000 19 -24.3183 2.00000 20 -24.3183 2.00000 21 -24.0874 2.00000 22 -24.0874 2.00000 23 -23.3033 2.00000 24 -23.3033 2.00000 25 -23.1476 2.00000 26 -23.1476 2.00000 27 -22.1654 2.00000 28 -22.1654 2.00000 29 -21.8297 2.00000 30 -21.8297 2.00000 31 -21.5726 2.00000 32 -21.5726 2.00000 33 -21.2481 2.00000 34 -21.2481 2.00000 35 -20.3365 2.00000 36 -20.3365 2.00000 37 -20.2766 2.00000 38 -20.2766 2.00000 39 -20.0590 2.00000 40 -20.0590 2.00000 41 -14.6940 2.00000 42 -14.6940 2.00000 43 -14.2050 2.00000 44 -14.2050 2.00000 45 -13.6230 2.00000 46 -13.6230 2.00000 47 -13.4324 2.00000 48 -13.4324 2.00000 49 -12.9100 2.00000 50 -12.9100 2.00000 51 -12.8174 2.00000 52 -12.8174 2.00000 53 -12.6272 2.00000 54 -12.6272 2.00000 55 -11.9106 2.00000 56 -11.9106 2.00000 57 -11.6426 2.00000 58 -11.6426 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2888 2.00000 62 -11.2888 2.00000 63 -10.9170 2.00000 64 -10.9170 2.00000 65 -10.7720 2.00000 66 -10.7720 2.00000 67 -10.7490 2.00000 68 -10.7490 2.00000 69 -10.5683 2.00000 70 -10.5683 2.00000 71 -10.2887 2.00000 72 -10.2887 2.00000 73 -10.0851 2.00000 74 -10.0851 2.00000 75 -10.0216 2.00000 76 -10.0216 2.00000 77 -9.8331 2.00000 78 -9.8331 2.00000 79 -9.7291 2.00000 80 -9.7291 2.00000 81 -9.7016 2.00000 82 -9.7016 2.00000 83 -9.5726 2.00000 84 -9.5726 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.6995 2.00000 88 -8.6995 2.00000 89 -8.5113 2.00000 90 -8.5113 2.00000 91 -8.4471 2.00000 92 -8.4471 2.00000 93 -8.3283 2.00000 94 -8.3283 2.00000 95 -8.1499 2.00000 96 -8.1499 2.00000 97 -8.0876 2.00000 98 -8.0876 2.00000 99 -8.0132 2.00000 100 -8.0132 2.00000 101 -7.9477 2.00000 102 -7.9477 2.00000 103 -7.8455 2.00000 104 -7.8455 2.00000 105 -7.7561 2.00000 106 -7.7561 2.00000 107 -7.7269 2.00000 108 -7.7269 2.00000 109 -7.5669 2.00000 110 -7.5669 2.00000 111 -7.4810 2.00000 112 -7.4810 2.00000 113 -7.4476 2.00000 114 -7.4476 2.00000 115 -7.0850 2.00000 116 -7.0850 2.00000 117 -6.8704 2.00000 118 -6.8704 2.00000 119 -6.7075 2.00000 120 -6.7075 2.00000 121 -6.6719 2.00000 122 -6.6719 2.00000 123 -6.4402 2.00000 124 -6.4402 2.00000 125 -6.3052 2.00000 126 -6.3052 2.00000 127 -6.2069 2.00000 128 -6.2069 2.00000 129 -6.1484 2.00000 130 -6.1484 2.00000 131 -6.0122 2.00000 132 -6.0122 2.00000 133 -5.3295 2.00000 134 -5.3295 2.00000 135 -5.2535 2.00000 136 -5.2535 2.00000 137 -5.0152 2.00000 138 -5.0152 2.00000 139 -4.7969 2.00000 140 -4.7969 2.00000 141 -4.4821 2.00000 142 -4.4821 2.00000 143 -4.3298 2.00000 144 -4.3298 2.00000 145 -4.2574 2.00000 146 -4.2574 2.00000 147 -3.9309 2.00000 148 -3.9309 2.00000 149 -3.7709 2.00000 150 -3.7709 2.00000 151 -3.7181 2.00000 152 -3.7181 2.00000 153 -3.4842 2.00000 154 -3.4842 2.00000 155 -2.4302 2.00000 156 -2.4302 2.00000 157 -2.1939 2.00000 158 -2.1939 2.00000 159 -1.9391 2.00000 160 -1.9391 2.00000 161 -1.0874 0.00000 162 -1.0874 0.00000 163 0.4086 0.00000 164 0.4086 0.00000 165 1.2302 0.00000 166 1.2302 0.00000 167 1.5771 0.00000 168 1.5771 0.00000 169 1.9034 0.00000 170 1.9034 0.00000 171 2.1669 0.00000 172 2.1669 0.00000 173 2.4840 0.00000 174 2.4840 0.00000 175 2.6599 0.00000 176 2.6599 0.00000 177 2.9151 0.00000 178 2.9151 0.00000 179 3.0136 0.00000 180 3.0136 0.00000 181 3.1121 0.00000 182 3.1121 0.00000 183 3.2368 0.00000 184 3.2368 0.00000 185 3.4240 0.00000 186 3.4240 0.00000 187 3.5993 0.00000 188 3.5993 0.00000 189 3.7427 0.00000 190 3.7427 0.00000 191 3.9332 0.00000 192 3.9332 0.00000 193 4.2880 0.00000 194 4.2880 0.00000 195 4.4052 0.00000 196 4.4052 0.00000 197 4.5014 0.00000 198 4.5014 0.00000 199 4.6163 0.00000 200 4.6163 0.00000 201 4.7799 0.00000 202 4.7799 0.00000 203 4.9469 0.00000 204 4.9469 0.00000 205 5.0095 0.00000 206 5.0095 0.00000 207 5.2031 0.00000 208 5.2031 0.00000 209 5.2312 0.00000 210 5.2312 0.00000 211 5.4575 0.00000 212 5.4575 0.00000 213 5.5379 0.00000 214 5.5379 0.00000 215 5.6285 0.00000 216 5.6285 0.00000 217 5.7051 0.00000 218 5.7051 0.00000 219 5.8415 0.00000 220 5.8415 0.00000 221 5.9243 0.00000 222 5.9243 0.00000 223 5.9815 0.00000 224 5.9815 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5133 2.00000 2 -28.5129 2.00000 3 -26.3544 2.00000 4 -26.3522 2.00000 5 -25.6628 2.00000 6 -25.6473 2.00000 7 -25.5640 2.00000 8 -25.5537 2.00000 9 -25.2145 2.00000 10 -25.1955 2.00000 11 -25.0953 2.00000 12 -25.0895 2.00000 13 -24.6780 2.00000 14 -24.6738 2.00000 15 -24.4276 2.00000 16 -24.4227 2.00000 17 -24.4211 2.00000 18 -24.4147 2.00000 19 -24.1991 2.00000 20 -24.1974 2.00000 21 -24.0776 2.00000 22 -24.0743 2.00000 23 -23.3109 2.00000 24 -23.2965 2.00000 25 -23.1491 2.00000 26 -23.1468 2.00000 27 -22.1641 2.00000 28 -22.1604 2.00000 29 -21.8675 2.00000 30 -21.8564 2.00000 31 -21.5609 2.00000 32 -21.5274 2.00000 33 -21.2687 2.00000 34 -21.2133 2.00000 35 -20.3583 2.00000 36 -20.3190 2.00000 37 -20.2915 2.00000 38 -20.2843 2.00000 39 -20.0770 2.00000 40 -20.0277 2.00000 41 -14.7680 2.00000 42 -14.7177 2.00000 43 -14.2134 2.00000 44 -14.1965 2.00000 45 -13.7380 2.00000 46 -13.7196 2.00000 47 -13.4121 2.00000 48 -13.3560 2.00000 49 -13.0825 2.00000 50 -13.0426 2.00000 51 -12.8108 2.00000 52 -12.7445 2.00000 53 -12.5519 2.00000 54 -12.5480 2.00000 55 -11.8622 2.00000 56 -11.7739 2.00000 57 -11.6805 2.00000 58 -11.6518 2.00000 59 -11.4475 2.00000 60 -11.3242 2.00000 61 -11.2983 2.00000 62 -11.1392 2.00000 63 -10.9729 2.00000 64 -10.8862 2.00000 65 -10.8103 2.00000 66 -10.8021 2.00000 67 -10.7488 2.00000 68 -10.6599 2.00000 69 -10.5995 2.00000 70 -10.4402 2.00000 71 -10.2373 2.00000 72 -10.2195 2.00000 73 -10.0791 2.00000 74 -10.0774 2.00000 75 -10.0327 2.00000 76 -9.9873 2.00000 77 -9.9748 2.00000 78 -9.9374 2.00000 79 -9.7352 2.00000 80 -9.6840 2.00000 81 -9.6808 2.00000 82 -9.6768 2.00000 83 -9.5458 2.00000 84 -9.5316 2.00000 85 -9.0752 2.00000 86 -9.0222 2.00000 87 -8.7521 2.00000 88 -8.7371 2.00000 89 -8.6173 2.00000 90 -8.5551 2.00000 91 -8.3957 2.00000 92 -8.3709 2.00000 93 -8.2894 2.00000 94 -8.2818 2.00000 95 -8.1682 2.00000 96 -8.1650 2.00000 97 -8.1052 2.00000 98 -8.0955 2.00000 99 -8.0474 2.00000 100 -8.0432 2.00000 101 -7.9800 2.00000 102 -7.9685 2.00000 103 -7.8821 2.00000 104 -7.8445 2.00000 105 -7.7736 2.00000 106 -7.7514 2.00000 107 -7.6628 2.00000 108 -7.6544 2.00000 109 -7.5846 2.00000 110 -7.5619 2.00000 111 -7.5536 2.00000 112 -7.4681 2.00000 113 -7.4497 2.00000 114 -7.4037 2.00000 115 -7.1727 2.00000 116 -7.0290 2.00000 117 -6.9768 2.00000 118 -6.7587 2.00000 119 -6.7326 2.00000 120 -6.7171 2.00000 121 -6.6656 2.00000 122 -6.6404 2.00000 123 -6.4636 2.00000 124 -6.3807 2.00000 125 -6.3492 2.00000 126 -6.2782 2.00000 127 -6.2589 2.00000 128 -6.2199 2.00000 129 -6.1791 2.00000 130 -6.1649 2.00000 131 -6.0784 2.00000 132 -6.0688 2.00000 133 -5.4192 2.00000 134 -5.3358 2.00000 135 -5.2914 2.00000 136 -5.1933 2.00000 137 -5.0149 2.00000 138 -4.9470 2.00000 139 -4.8398 2.00000 140 -4.8298 2.00000 141 -4.5325 2.00000 142 -4.4230 2.00000 143 -4.3890 2.00000 144 -4.3295 2.00000 145 -4.2491 2.00000 146 -4.2320 2.00000 147 -3.9420 2.00000 148 -3.9261 2.00000 149 -3.8229 2.00000 150 -3.7430 2.00000 151 -3.7110 2.00000 152 -3.7104 2.00000 153 -3.4964 2.00000 154 -3.4450 2.00000 155 -2.4510 2.00000 156 -2.4096 2.00000 157 -2.2235 2.00000 158 -2.1529 2.00000 159 -1.9470 2.00000 160 -1.9306 2.00000 161 -0.8940 0.00000 162 -0.7495 0.00000 163 0.2177 0.00000 164 0.3164 0.00000 165 0.9311 0.00000 166 1.0832 0.00000 167 1.5396 0.00000 168 1.6920 0.00000 169 2.0561 0.00000 170 2.1008 0.00000 171 2.1507 0.00000 172 2.3009 0.00000 173 2.4831 0.00000 174 2.5628 0.00000 175 2.6588 0.00000 176 2.6782 0.00000 177 2.8395 0.00000 178 2.9317 0.00000 179 3.0023 0.00000 180 3.1227 0.00000 181 3.1386 0.00000 182 3.1781 0.00000 183 3.2459 0.00000 184 3.2723 0.00000 185 3.3441 0.00000 186 3.4427 0.00000 187 3.5887 0.00000 188 3.6229 0.00000 189 3.7147 0.00000 190 3.7215 0.00000 191 3.9063 0.00000 192 3.9347 0.00000 193 4.1714 0.00000 194 4.1791 0.00000 195 4.3372 0.00000 196 4.4055 0.00000 197 4.5046 0.00000 198 4.5091 0.00000 199 4.6722 0.00000 200 4.6994 0.00000 201 4.8054 0.00000 202 4.8577 0.00000 203 4.8615 0.00000 204 4.9862 0.00000 205 5.0079 0.00000 206 5.0138 0.00000 207 5.0635 0.00000 208 5.2012 0.00000 209 5.2608 0.00000 210 5.3596 0.00000 211 5.4178 0.00000 212 5.4983 0.00000 213 5.6065 0.00000 214 5.6131 0.00000 215 5.6630 0.00000 216 5.6641 0.00000 217 5.7040 0.00000 218 5.7327 0.00000 219 5.7750 0.00000 220 5.8474 0.00000 221 5.8796 0.00000 222 5.8844 0.00000 223 5.9460 0.00000 224 6.0170 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289036 Edisp (eV): -5.31528 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78810.60272 79213.14021-85727.48118 -392.42295 385.75809 323.38883 Hartree 83592.16962 83929.19165-77968.44744 -200.04768 188.08883 187.68373 E(xc) -1470.71851 -1470.07757 -1473.74725 -0.93986 1.03620 0.86768 Local ************************159331.27047 555.85519 -534.57202 -484.22033 n-local -842.90435 -835.54419 -856.92532 -2.90989 0.76093 1.13333 augment 207.25052 208.74270 219.93347 2.33250 -2.54645 -1.64428 Kinetic 6069.98974 6078.27701 6265.43275 38.39111 -38.07594 -28.20090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72032 -6.47480 -5.84886 0.08398 -0.11347 -0.01172 ------------------------------------------------------------------------------------- Total 2.89767 0.89010 -3.07471 0.34241 0.33617 -1.00367 in kB 2.50128 0.76834 -2.65409 0.29557 0.29018 -0.86637 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.312E+01 0.169E+01 0.145E+03 -.253E+01 -.116E+01 -.146E+03 -.568E+00 -.547E+00 0.150E+01 -.463E-03 0.402E-04 0.113E-03 0.312E+01 0.169E+01 0.145E+03 -.253E+01 -.116E+01 -.146E+03 -.568E+00 -.547E+00 0.150E+01 -.463E-03 0.402E-04 0.113E-03 -.149E+00 0.360E+00 -.279E+03 -.836E-01 -.100E+01 0.278E+03 0.233E+00 0.657E+00 0.107E+01 -.203E-03 -.416E-03 0.245E-03 -.149E+00 0.360E+00 -.279E+03 -.836E-01 -.100E+01 0.278E+03 0.233E+00 0.657E+00 0.107E+01 -.203E-03 -.416E-03 0.245E-03 -.790E+01 -.576E+01 -.289E+03 0.669E+01 0.733E+01 0.283E+03 0.121E+01 -.158E+01 0.590E+01 -.231E-02 0.459E-03 0.119E-02 0.499E+01 0.191E+01 0.993E+03 -.622E+01 -.486E+01 -.999E+03 0.121E+01 0.287E+01 0.613E+01 0.100E-01 -.105E-02 0.586E-03 -.790E+01 -.576E+01 -.289E+03 0.669E+01 0.733E+01 0.283E+03 0.121E+01 -.158E+01 0.590E+01 -.231E-02 0.459E-03 0.119E-02 0.499E+01 0.191E+01 0.993E+03 -.622E+01 -.486E+01 -.999E+03 0.121E+01 0.287E+01 0.613E+01 0.100E-01 -.105E-02 0.586E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.141E-03 0.112E-02 0.174E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.266E-02 -.223E-02 0.119E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.141E-03 0.112E-02 0.174E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.266E-02 -.223E-02 0.119E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.989E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.179E-02 0.112E-02 0.142E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.134E-02 -.133E-02 -.136E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.989E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.179E-02 0.112E-02 0.142E-02 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.291E+01 0.422E+02 0.329E+02 -.134E-02 -.133E-02 -.136E-02 0.645E+01 -.203E+03 0.330E+02 -.847E+01 0.244E+03 -.637E+02 0.200E+01 -.410E+02 0.307E+02 0.941E-03 0.375E-05 0.999E-03 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.292E+02 -.613E-03 -.728E-03 -.419E-03 0.645E+01 -.203E+03 0.330E+02 -.847E+01 0.244E+03 -.637E+02 0.200E+01 -.410E+02 0.307E+02 0.941E-03 0.375E-05 0.999E-03 0.611E+02 0.983E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.292E+02 -.613E-03 -.728E-03 -.419E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.815E+01 -.694E-03 -.163E-02 0.185E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 0.610E-02 0.327E-02 -.931E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.227E+03 0.341E+02 0.267E+02 0.815E+01 -.694E-03 -.163E-02 0.185E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 0.610E-02 0.327E-02 -.931E-03 -.564E+01 -.164E+02 0.197E+03 -.913E+01 0.105E+02 -.232E+03 0.148E+02 0.590E+01 0.351E+02 -.122E-02 -.121E-02 0.974E-03 0.165E+02 0.305E+02 0.596E+03 -.752E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.122E-02 0.421E-03 0.107E-02 -.564E+01 -.164E+02 0.197E+03 -.913E+01 0.105E+02 -.232E+03 0.148E+02 0.590E+01 0.351E+02 -.122E-02 -.121E-02 0.974E-03 0.165E+02 0.305E+02 0.596E+03 -.752E+01 -.419E+02 -.570E+03 -.899E+01 0.113E+02 -.264E+02 -.122E-02 0.421E-03 0.107E-02 -.373E+02 0.401E+02 0.936E+02 0.730E+02 -.499E+02 -.741E+02 -.357E+02 0.981E+01 -.196E+02 -.234E-03 -.391E-03 0.527E-03 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.712E+01 -.117E+02 0.744E-03 -.203E-02 -.219E-03 -.373E+02 0.401E+02 0.936E+02 0.730E+02 -.499E+02 -.741E+02 -.357E+02 0.981E+01 -.196E+02 -.234E-03 -.391E-03 0.527E-03 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.712E+01 -.117E+02 0.744E-03 -.203E-02 -.219E-03 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.917E+01 -.310E+02 -.647E-03 0.740E-03 -.109E-02 -.577E+02 -.951E+01 0.519E+03 0.440E+02 -.362E+01 -.493E+03 0.137E+02 0.131E+02 -.265E+02 -.195E-02 0.182E-02 -.845E-03 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.917E+01 -.310E+02 -.647E-03 0.740E-03 -.109E-02 -.577E+02 -.951E+01 0.519E+03 0.440E+02 -.362E+01 -.493E+03 0.137E+02 0.131E+02 -.265E+02 -.195E-02 0.182E-02 -.845E-03 0.331E+01 -.700E+01 -.757E+03 -.211E+02 0.840E+01 0.785E+03 0.178E+02 -.139E+01 -.281E+02 0.286E-02 0.180E-02 0.152E-02 0.316E+02 0.735E+01 -.108E+04 -.521E+02 0.925E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.108E-02 -.154E-02 -.955E-04 0.331E+01 -.700E+01 -.757E+03 -.211E+02 0.840E+01 0.785E+03 0.178E+02 -.139E+01 -.281E+02 0.286E-02 0.180E-02 0.152E-02 0.316E+02 0.735E+01 -.108E+04 -.521E+02 0.925E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.108E-02 -.154E-02 -.955E-04 0.189E+01 0.470E+00 -.787E+03 0.147E+02 0.206E+01 0.813E+03 -.166E+02 -.252E+01 -.267E+02 -.971E-03 0.533E-03 0.131E-02 -.328E+02 0.975E+01 -.108E+04 0.550E+02 0.752E+01 0.111E+04 -.223E+02 -.173E+02 -.268E+02 0.123E-02 -.301E-03 -.789E-03 0.189E+01 0.470E+00 -.787E+03 0.147E+02 0.206E+01 0.813E+03 -.166E+02 -.252E+01 -.267E+02 -.971E-03 0.533E-03 0.131E-02 -.328E+02 0.975E+01 -.108E+04 0.550E+02 0.752E+01 0.111E+04 -.223E+02 -.173E+02 -.268E+02 0.123E-02 -.301E-03 -.789E-03 -.317E+02 -.313E+02 -.110E+04 0.581E+02 0.350E+02 0.107E+04 -.264E+02 -.371E+01 0.327E+02 -.716E-03 0.579E-03 -.175E-02 0.593E+01 -.933E+01 -.394E+03 -.466E+01 0.248E+02 0.419E+03 -.129E+01 -.155E+02 -.246E+02 0.673E-03 -.164E-02 0.271E-02 -.317E+02 -.313E+02 -.110E+04 0.581E+02 0.350E+02 0.107E+04 -.264E+02 -.371E+01 0.327E+02 -.716E-03 0.579E-03 -.175E-02 0.593E+01 -.933E+01 -.394E+03 -.466E+01 0.248E+02 0.419E+03 -.129E+01 -.155E+02 -.246E+02 0.673E-03 -.164E-02 0.271E-02 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.298E+02 0.178E+01 -.635E+01 -.509E+01 -.158E-03 0.978E-05 0.147E-03 0.157E+01 0.121E+02 0.173E+03 0.150E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.448E+01 -.645E-03 0.889E-03 0.112E-02 0.101E+02 -.530E+02 -.247E+02 -.119E+02 0.594E+02 0.298E+02 0.178E+01 -.635E+01 -.509E+01 -.158E-03 0.978E-05 0.147E-03 0.157E+01 0.121E+02 0.173E+03 0.150E+00 -.150E+02 -.178E+03 -.173E+01 0.287E+01 0.448E+01 -.645E-03 0.889E-03 0.112E-02 -.495E+02 0.309E+02 -.421E+01 0.557E+02 -.353E+02 0.751E+01 -.616E+01 0.443E+01 -.328E+01 0.140E-03 -.323E-03 0.202E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.409E-04 -.175E-03 0.111E-03 -.495E+02 0.309E+02 -.421E+01 0.557E+02 -.353E+02 0.751E+01 -.616E+01 0.443E+01 -.328E+01 0.140E-03 -.323E-03 0.202E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.505E+01 0.222E+01 0.409E-04 -.175E-03 0.111E-03 0.563E+02 0.508E+02 0.575E+02 -.623E+02 -.558E+02 -.604E+02 0.602E+01 0.500E+01 0.291E+01 0.479E-03 0.450E-03 0.294E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.285E+00 0.379E-03 -.119E-03 -.435E-04 0.563E+02 0.508E+02 0.575E+02 -.623E+02 -.558E+02 -.604E+02 0.602E+01 0.500E+01 0.291E+01 0.479E-03 0.450E-03 0.294E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.285E+00 0.379E-03 -.119E-03 -.435E-04 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.656E+02 -.225E+02 0.291E+01 -.732E+01 0.571E+00 0.310E-03 -.592E-03 0.217E-03 -.908E+01 0.224E+02 0.190E+03 0.971E+01 -.279E+02 -.195E+03 -.612E+00 0.548E+01 0.475E+01 0.339E-03 -.142E-02 -.675E-03 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.656E+02 -.225E+02 0.291E+01 -.732E+01 0.571E+00 0.310E-03 -.592E-03 0.217E-03 -.908E+01 0.224E+02 0.190E+03 0.971E+01 -.279E+02 -.195E+03 -.612E+00 0.548E+01 0.475E+01 0.339E-03 -.142E-02 -.675E-03 -.682E+02 -.193E+02 0.735E+02 0.754E+02 0.207E+02 -.765E+02 -.725E+01 -.141E+01 0.304E+01 0.186E-03 0.447E-04 -.360E-03 0.889E+00 -.248E+01 0.162E+03 -.423E+01 0.303E+01 -.166E+03 0.336E+01 -.534E+00 0.468E+01 -.786E-03 0.461E-03 -.911E-03 -.682E+02 -.193E+02 0.735E+02 0.754E+02 0.207E+02 -.765E+02 -.725E+01 -.141E+01 0.304E+01 0.186E-03 0.447E-04 -.360E-03 0.889E+00 -.248E+01 0.162E+03 -.423E+01 0.303E+01 -.166E+03 0.336E+01 -.534E+00 0.468E+01 -.786E-03 0.461E-03 -.911E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.911E-04 0.469E-04 -.190E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 -.502E-03 0.178E-03 -.846E-04 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.911E-04 0.469E-04 -.190E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 -.502E-03 0.178E-03 -.846E-04 0.276E+01 -.212E+02 -.408E+02 -.393E+01 0.255E+02 0.351E+02 0.117E+01 -.429E+01 0.567E+01 0.256E-03 0.770E-05 0.416E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.340E+00 0.721E+01 0.245E+01 0.410E-04 0.140E-03 0.764E-04 0.276E+01 -.212E+02 -.408E+02 -.393E+01 0.255E+02 0.351E+02 0.117E+01 -.429E+01 0.567E+01 0.256E-03 0.770E-05 0.416E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.340E+00 0.721E+01 0.245E+01 0.410E-04 0.140E-03 0.764E-04 -.491E+02 0.135E+02 -.104E+03 0.553E+02 -.175E+02 0.103E+03 -.621E+01 0.397E+01 0.141E+01 0.379E-03 0.121E-03 0.188E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.213E-04 -.207E-03 0.215E-03 -.491E+02 0.135E+02 -.104E+03 0.553E+02 -.175E+02 0.103E+03 -.621E+01 0.397E+01 0.141E+01 0.379E-03 0.121E-03 0.188E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.317E+01 0.213E-04 -.207E-03 0.215E-03 0.473E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.357E-03 -.177E-03 0.162E-03 0.526E+02 -.180E+02 -.147E+03 -.592E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.314E+01 0.427E-03 -.608E-04 0.206E-03 0.473E+02 0.153E+02 -.106E+03 -.532E+02 -.193E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.357E-03 -.177E-03 0.162E-03 0.526E+02 -.180E+02 -.147E+03 -.592E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.314E+01 0.427E-03 -.608E-04 0.206E-03 -.319E+01 -.140E+02 -.487E+02 0.430E+01 0.178E+02 0.435E+02 -.112E+01 -.380E+01 0.520E+01 -.307E-04 0.515E-03 -.210E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.675E-01 0.746E+01 0.213E+01 0.249E-03 0.449E-03 0.588E-04 -.319E+01 -.140E+02 -.487E+02 0.430E+01 0.178E+02 0.435E+02 -.112E+01 -.380E+01 0.520E+01 -.307E-04 0.515E-03 -.210E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.675E-01 0.746E+01 0.213E+01 0.249E-03 0.449E-03 0.588E-04 0.586E+02 -.564E+02 -.209E+03 -.646E+02 0.620E+02 0.211E+03 0.596E+01 -.564E+01 -.200E+01 -.155E-03 -.112E-03 -.869E-04 0.387E+02 0.108E+02 -.370E+01 -.453E+02 -.124E+02 -.364E+00 0.664E+01 0.159E+01 0.403E+01 0.201E-03 -.280E-04 0.330E-03 0.586E+02 -.564E+02 -.209E+03 -.646E+02 0.620E+02 0.211E+03 0.596E+01 -.564E+01 -.200E+01 -.155E-03 -.112E-03 -.869E-04 0.387E+02 0.108E+02 -.370E+01 -.453E+02 -.124E+02 -.364E+00 0.664E+01 0.159E+01 0.403E+01 0.201E-03 -.280E-04 0.330E-03 -.806E+01 0.530E+02 -.246E+03 0.885E+01 -.587E+02 0.253E+03 -.811E+00 0.572E+01 -.617E+01 0.349E-03 -.339E-03 -.241E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 0.241E-03 -.237E-03 0.399E-03 -.806E+01 0.530E+02 -.246E+03 0.885E+01 -.587E+02 0.253E+03 -.811E+00 0.572E+01 -.617E+01 0.349E-03 -.339E-03 -.241E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.250E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 0.241E-03 -.237E-03 0.399E-03 ----------------------------------------------------------------------------------------------- 0.553E+00 0.352E+02 0.150E+03 0.512E-12 -.242E-12 0.253E-11 -.608E+00 -.352E+02 -.150E+03 0.334E-01 -.614E-02 0.226E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21368 -0.12757 15.13956 0.025358 -0.004283 -0.012722 3.39156 4.82272 15.13956 0.025358 -0.004283 -0.012722 6.94131 9.13774 21.22382 -0.002967 0.008297 -0.000440 3.33607 4.18745 21.22382 -0.002967 0.008297 -0.000440 3.24200 8.19498 19.00808 0.013794 -0.011295 -0.002941 3.83000 1.51422 12.62596 -0.005145 -0.083567 0.000337 6.84724 3.24469 19.00808 0.013794 -0.011295 -0.002941 0.22476 6.46452 12.62596 -0.005145 -0.083567 0.000337 0.88269 2.45899 18.78754 0.005548 -0.033024 -0.006082 6.33541 7.39961 12.30697 0.024599 0.006296 0.004009 4.48792 7.40928 18.78754 0.005548 -0.033024 -0.006082 2.73017 2.44931 12.30697 0.024599 0.006296 0.004009 3.32548 8.74256 20.47905 -0.031769 -0.002017 0.022644 3.91241 0.35524 11.77145 0.007920 0.030276 0.003106 6.93071 3.79227 20.47905 -0.031769 -0.002017 0.022644 0.30717 5.30554 11.77145 0.007920 0.030276 0.003106 3.11279 9.34225 18.13908 -0.023125 -0.002157 -0.002216 3.58434 0.99278 14.09685 0.010142 0.030262 -0.000008 6.71802 4.39196 18.13908 -0.023125 -0.002157 -0.002216 -0.02090 5.94308 14.09685 0.010142 0.030262 -0.000008 2.07893 7.27605 18.95158 0.032101 0.041848 -0.003248 5.13300 2.27910 12.70247 -0.031630 0.006324 -0.008566 5.68416 2.32575 18.95158 0.032101 0.041848 -0.003248 1.52777 7.22939 12.70247 -0.031630 0.006324 -0.008566 1.13374 0.61196 16.57143 -0.006259 0.010070 0.008239 5.43770 8.79182 14.20904 0.000196 -0.011223 0.000629 4.73898 5.56226 16.57143 -0.006259 0.010070 0.008239 1.83247 3.84152 14.20904 0.000196 -0.011223 0.000629 1.85557 5.15622 16.63600 0.006094 0.027102 0.011734 4.90541 4.59846 13.88690 0.004181 0.018561 0.014667 5.46081 0.20593 16.63600 0.006094 0.027102 0.011734 1.30017 9.54876 13.88690 0.004181 0.018561 0.014667 0.53694 7.70851 15.88496 0.004782 -0.001834 -0.016233 6.71772 1.88454 14.64289 -0.011806 -0.002912 0.007726 4.14217 2.75821 15.88496 0.004782 -0.001834 -0.016233 3.11249 6.83483 14.64289 -0.011806 -0.002912 0.007726 1.26711 0.58808 20.65467 0.002573 0.000202 -0.003289 1.24462 7.88392 21.99351 0.008302 0.006855 -0.001205 4.87235 5.53837 20.65467 0.002573 0.000202 -0.003289 4.84986 2.93363 21.99351 0.008302 0.006855 -0.001205 1.76126 5.50380 20.77007 -0.006008 0.001337 0.008181 1.83808 2.91378 21.98272 -0.012785 0.022047 -0.001912 5.36649 0.55351 20.77007 -0.006008 0.001337 0.008181 5.44331 7.86407 21.98272 -0.012785 0.022047 -0.001912 3.43232 5.11660 23.15348 -0.002667 -0.002116 0.003135 3.30392 3.38265 19.39467 -0.015884 -0.001426 -0.003782 7.03756 0.16630 23.15348 -0.002667 -0.002116 0.003135 6.90916 8.33294 19.39467 -0.015884 -0.001426 -0.003782 0.93819 1.34422 17.18281 -0.001011 -0.001671 -0.005400 5.76822 8.25652 13.37352 -0.005710 0.011573 0.003611 4.54343 6.29452 17.18281 -0.001011 -0.001671 -0.005400 2.16299 3.30623 13.37352 -0.005710 0.011573 0.003611 1.85898 0.10045 16.97910 0.003462 -0.004048 0.003740 4.75102 9.44544 13.91363 0.007248 -0.008688 -0.006184 5.46421 5.05074 16.97910 0.003462 -0.004048 0.003740 1.14579 4.49515 13.91363 0.007248 -0.008688 -0.006184 1.14086 4.58752 16.29333 -0.010088 -0.014208 -0.006297 5.75628 5.12776 13.91931 -0.012900 -0.016934 -0.003871 4.74609 9.53781 16.29333 -0.010088 -0.014208 -0.006297 2.15104 0.17746 13.91931 -0.012900 -0.016934 -0.003871 1.47538 6.06557 16.55358 0.013757 -0.018315 0.000352 5.00365 3.83739 13.24250 0.008654 0.004233 0.001407 5.08062 1.11527 16.55358 0.013757 -0.018315 0.000352 1.39841 8.78769 13.24250 0.008654 0.004233 0.001407 1.43166 7.87727 15.50573 -0.005469 -0.002691 0.004174 6.11467 1.99240 13.80138 0.002597 0.002006 0.003532 5.03690 2.92697 15.50573 -0.005469 -0.002691 0.004174 2.50944 6.94269 13.80138 0.002597 0.002006 0.003532 0.18234 7.02697 15.17781 0.003652 0.005229 0.009203 0.33774 2.36697 14.43428 0.015589 0.006374 -0.001086 3.78758 2.07668 15.17781 0.003652 0.005229 0.009203 3.94297 7.31727 14.43428 0.015589 0.006374 -0.001086 1.11213 1.18441 19.85893 -0.009968 -0.002655 -0.008169 1.20847 6.94711 21.66215 0.002620 -0.009100 -0.007264 4.71736 6.13471 19.85893 -0.009968 -0.002655 -0.008169 4.81371 1.99681 21.66215 0.002620 -0.009100 -0.007264 2.08898 0.06110 20.45494 -0.006462 -0.001567 0.006942 2.08564 8.19933 21.55644 -0.001296 -0.002719 0.007895 5.69422 5.01139 20.45494 -0.006462 -0.001567 0.006942 5.69088 3.24904 21.55644 -0.001296 -0.002719 0.007895 0.95046 4.96067 20.54979 0.010669 0.001338 -0.004308 0.98993 3.21737 21.56258 0.007998 -0.013721 0.001006 4.55570 0.01037 20.54979 0.010669 0.001338 -0.004308 4.59516 8.16766 21.56258 0.007998 -0.013721 0.001006 1.92803 6.10231 19.95908 0.001135 -0.005420 -0.004892 1.84237 1.96461 21.69693 -0.006367 -0.008423 -0.002128 5.53327 1.15202 19.95908 0.001135 -0.005420 -0.004892 5.44760 6.91490 21.69693 -0.006367 -0.008423 -0.002128 2.73740 5.74844 23.40536 -0.009337 0.018251 -0.002551 2.48209 3.17606 18.88983 0.006620 0.004988 0.003065 6.34264 0.79815 23.40536 -0.009337 0.018251 -0.002551 6.08732 8.12636 18.88983 0.006620 0.004988 0.003065 -0.10344 -0.48073 23.87648 -0.012694 0.004504 -0.008137 0.48544 7.98758 18.90828 0.001756 -0.001962 -0.006401 3.50180 4.46957 23.87648 -0.012694 0.004504 -0.008137 4.09067 3.03729 18.90828 0.001756 -0.001962 -0.006401 ----------------------------------------------------------------------------------- total drift: -0.021706 0.002745 -0.001680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7853078037 eV energy without entropy= -504.7853078032 energy(sigma->0) = -504.78530780 d Force = 0.3769653E-03[ 0.268E-03, 0.486E-03] d Energy = 0.4241139E-03-0.471E-04 d Force =-0.5801022E+01[-0.580E+01,-0.580E+01] d Ewald =-0.5801022E+01-0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000424 1 .order -0.000377 -0.000486 -0.000268 (g-gl).g = 0.337E-02 g.g = 0.262E-02 gl.gl = 0.357E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho =-0.334E-03 gamma = 0.94560 trial = 0.21084 opt step = 0.30147 (harmonic = 0.46925) maximal distance =0.00274409 next E = -504.785369 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9571914E-04 (-0.4177464E-02) number of electron 320.0000009 magnetization augmentation part 24.2909519 magnetization free energy = -0.499469931580E+03 energy without entropy= -0.499469931580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8413053E-04 (-0.9315078E-04) number of electron 320.0000009 magnetization augmentation part 24.2910369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 0.9388 free energy = -0.499470015711E+03 energy without entropy= -0.499470015710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5052414E-05 (-0.2333618E-05) number of electron 320.0000009 magnetization augmentation part 24.2910369 magnetization free energy = -0.499470010659E+03 energy without entropy= -0.499470010658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6396 2 -41.6396 3 -44.6095 4 -44.6095 5-100.0775 6 -96.0313 7-100.0775 8 -96.0313 9 -79.8398 10 -75.7018 11 -79.8398 12 -75.7018 13 -80.1782 14 -75.2909 15 -80.1782 16 -75.2909 17 -79.4099 18 -76.1715 19 -79.4099 20 -76.1715 21 -79.7650 22 -75.9445 23 -79.7650 24 -75.9445 25 -78.5512 26 -77.0831 27 -78.5512 28 -77.0831 29 -78.4214 30 -76.6428 31 -78.4214 32 -76.6428 33 -77.5480 34 -77.2931 35 -77.5480 36 -77.2931 37 -80.7499 38 -80.7424 39 -80.7499 40 -80.7424 41 -80.7001 42 -80.5641 43 -80.7001 44 -80.5641 45 -81.6544 46 -79.8961 47 -81.6544 48 -79.8961 49 -42.4836 50 -39.3705 51 -42.4836 52 -39.3705 53 -42.3273 54 -40.5064 55 -42.3273 56 -40.5064 57 -42.3004 58 -39.8246 59 -42.3004 60 -39.8246 61 -41.8663 62 -39.7612 63 -41.8663 64 -39.7612 65 -41.3704 66 -39.7119 67 -41.3704 68 -39.7119 69 -40.0087 70 -41.0250 71 -40.0087 72 -41.0250 73 -43.7521 74 -44.1914 75 -43.7521 76 -44.1914 77 -44.1105 78 -44.1265 79 -44.1105 80 -44.1265 81 -44.0233 82 -44.0942 83 -44.0233 84 -44.0942 85 -43.4505 86 -44.0397 87 -43.4505 88 -44.0397 89 -45.5142 90 -43.2827 91 -45.5142 92 -43.2827 93 -45.4753 94 -43.2421 95 -45.4753 96 -43.2421 E-fermi : -1.7139 XC(G=0): -4.2300 alpha+bet : -3.1374 Fermi energy: -1.7138551700 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5242 2.00000 2 -28.5062 2.00000 3 -26.3585 2.00000 4 -26.3492 2.00000 5 -25.7215 2.00000 6 -25.6256 2.00000 7 -25.5212 2.00000 8 -25.4414 2.00000 9 -25.4162 2.00000 10 -25.1854 2.00000 11 -25.0623 2.00000 12 -25.0163 2.00000 13 -24.6178 2.00000 14 -24.6104 2.00000 15 -24.4329 2.00000 16 -24.4107 2.00000 17 -24.3831 2.00000 18 -24.3641 2.00000 19 -24.3235 2.00000 20 -24.3113 2.00000 21 -24.1451 2.00000 22 -24.0400 2.00000 23 -23.3146 2.00000 24 -23.2902 2.00000 25 -23.1488 2.00000 26 -23.1467 2.00000 27 -22.1648 2.00000 28 -22.1643 2.00000 29 -21.8327 2.00000 30 -21.8251 2.00000 31 -21.6168 2.00000 32 -21.5330 2.00000 33 -21.2996 2.00000 34 -21.1883 2.00000 35 -20.3717 2.00000 36 -20.3072 2.00000 37 -20.2935 2.00000 38 -20.2621 2.00000 39 -20.0937 2.00000 40 -20.0210 2.00000 41 -14.8403 2.00000 42 -14.4435 2.00000 43 -14.2157 2.00000 44 -14.1930 2.00000 45 -13.8577 2.00000 46 -13.7324 2.00000 47 -13.4658 2.00000 48 -13.1366 2.00000 49 -12.9657 2.00000 50 -12.8432 2.00000 51 -12.8334 2.00000 52 -12.8049 2.00000 53 -12.6033 2.00000 54 -12.5703 2.00000 55 -12.0661 2.00000 56 -11.8535 2.00000 57 -11.7705 2.00000 58 -11.6320 2.00000 59 -11.5784 2.00000 60 -11.3378 2.00000 61 -11.3077 2.00000 62 -11.2195 2.00000 63 -11.0308 2.00000 64 -10.8521 2.00000 65 -10.8175 2.00000 66 -10.7191 2.00000 67 -10.6950 2.00000 68 -10.6936 2.00000 69 -10.5846 2.00000 70 -10.4704 2.00000 71 -10.4029 2.00000 72 -10.2290 2.00000 73 -10.1665 2.00000 74 -10.0532 2.00000 75 -10.0326 2.00000 76 -10.0162 2.00000 77 -9.9740 2.00000 78 -9.7777 2.00000 79 -9.7531 2.00000 80 -9.7469 2.00000 81 -9.7350 2.00000 82 -9.6111 2.00000 83 -9.6055 2.00000 84 -9.4841 2.00000 85 -9.1735 2.00000 86 -8.8768 2.00000 87 -8.7200 2.00000 88 -8.6884 2.00000 89 -8.5050 2.00000 90 -8.4868 2.00000 91 -8.4811 2.00000 92 -8.3563 2.00000 93 -8.3546 2.00000 94 -8.3175 2.00000 95 -8.2095 2.00000 96 -8.1568 2.00000 97 -8.0877 2.00000 98 -8.0843 2.00000 99 -7.9705 2.00000 100 -7.9666 2.00000 101 -7.9067 2.00000 102 -7.9002 2.00000 103 -7.8921 2.00000 104 -7.8398 2.00000 105 -7.8129 2.00000 106 -7.8096 2.00000 107 -7.7469 2.00000 108 -7.7365 2.00000 109 -7.7192 2.00000 110 -7.5231 2.00000 111 -7.5133 2.00000 112 -7.4754 2.00000 113 -7.4521 2.00000 114 -7.3160 2.00000 115 -7.1373 2.00000 116 -6.9372 2.00000 117 -6.8000 2.00000 118 -6.7763 2.00000 119 -6.7573 2.00000 120 -6.7111 2.00000 121 -6.7088 2.00000 122 -6.6769 2.00000 123 -6.4861 2.00000 124 -6.4843 2.00000 125 -6.3355 2.00000 126 -6.3209 2.00000 127 -6.2291 2.00000 128 -6.2272 2.00000 129 -6.1800 2.00000 130 -6.0457 2.00000 131 -6.0365 2.00000 132 -5.9753 2.00000 133 -5.3850 2.00000 134 -5.3181 2.00000 135 -5.3169 2.00000 136 -5.2063 2.00000 137 -5.0327 2.00000 138 -4.9694 2.00000 139 -4.8465 2.00000 140 -4.7616 2.00000 141 -4.5049 2.00000 142 -4.4810 2.00000 143 -4.4261 2.00000 144 -4.2824 2.00000 145 -4.2660 2.00000 146 -4.1514 2.00000 147 -3.9273 2.00000 148 -3.9031 2.00000 149 -3.8063 2.00000 150 -3.7986 2.00000 151 -3.7006 2.00000 152 -3.6746 2.00000 153 -3.5594 2.00000 154 -3.4234 2.00000 155 -2.4693 2.00000 156 -2.4076 2.00000 157 -2.2452 2.00000 158 -2.1436 2.00000 159 -1.9467 2.00000 160 -1.9205 2.00000 161 -1.5101 0.00000 162 -0.2949 0.00000 163 -0.0021 0.00000 164 0.3595 0.00000 165 1.0345 0.00000 166 1.2532 0.00000 167 1.5075 0.00000 168 1.8479 0.00000 169 1.9671 0.00000 170 1.9768 0.00000 171 1.9953 0.00000 172 2.2457 0.00000 173 2.4549 0.00000 174 2.5057 0.00000 175 2.6884 0.00000 176 2.7855 0.00000 177 2.8771 0.00000 178 2.9507 0.00000 179 2.9996 0.00000 180 3.0067 0.00000 181 3.0134 0.00000 182 3.1693 0.00000 183 3.1964 0.00000 184 3.2910 0.00000 185 3.3785 0.00000 186 3.4853 0.00000 187 3.5586 0.00000 188 3.7499 0.00000 189 3.7715 0.00000 190 3.7913 0.00000 191 3.8094 0.00000 192 3.9490 0.00000 193 4.1277 0.00000 194 4.1383 0.00000 195 4.1553 0.00000 196 4.2157 0.00000 197 4.2868 0.00000 198 4.4678 0.00000 199 4.5247 0.00000 200 4.6206 0.00000 201 4.7138 0.00000 202 4.9777 0.00000 203 4.9777 0.00000 204 5.0498 0.00000 205 5.1710 0.00000 206 5.2394 0.00000 207 5.2908 0.00000 208 5.2949 0.00000 209 5.3331 0.00000 210 5.3591 0.00000 211 5.4774 0.00000 212 5.5055 0.00000 213 5.5667 0.00000 214 5.5866 0.00000 215 5.6521 0.00000 216 5.6572 0.00000 217 5.7418 0.00000 218 5.7975 0.00000 219 5.8074 0.00000 220 5.8729 0.00000 221 5.8904 0.00000 222 5.9690 0.00000 223 5.9779 0.00000 224 6.0720 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5176 2.00000 2 -28.5085 2.00000 3 -26.3557 2.00000 4 -26.3511 2.00000 5 -25.7028 2.00000 6 -25.6569 2.00000 7 -25.4982 2.00000 8 -25.4600 2.00000 9 -25.3692 2.00000 10 -25.2545 2.00000 11 -25.0554 2.00000 12 -25.0335 2.00000 13 -24.6727 2.00000 14 -24.6603 2.00000 15 -24.4309 2.00000 16 -24.4262 2.00000 17 -24.4168 2.00000 18 -24.4151 2.00000 19 -24.2123 2.00000 20 -24.1798 2.00000 21 -24.1218 2.00000 22 -24.0434 2.00000 23 -23.3097 2.00000 24 -23.2973 2.00000 25 -23.1483 2.00000 26 -23.1473 2.00000 27 -22.1618 2.00000 28 -22.1612 2.00000 29 -21.8604 2.00000 30 -21.8595 2.00000 31 -21.5721 2.00000 32 -21.5298 2.00000 33 -21.2636 2.00000 34 -21.2110 2.00000 35 -20.3549 2.00000 36 -20.3165 2.00000 37 -20.2948 2.00000 38 -20.2853 2.00000 39 -20.0702 2.00000 40 -20.0338 2.00000 41 -14.8137 2.00000 42 -14.6369 2.00000 43 -14.2104 2.00000 44 -14.1985 2.00000 45 -13.8629 2.00000 46 -13.7844 2.00000 47 -13.3236 2.00000 48 -13.2669 2.00000 49 -13.0835 2.00000 50 -13.0212 2.00000 51 -12.7821 2.00000 52 -12.7539 2.00000 53 -12.5769 2.00000 54 -12.5086 2.00000 55 -11.9800 2.00000 56 -11.9275 2.00000 57 -11.5959 2.00000 58 -11.5221 2.00000 59 -11.4849 2.00000 60 -11.2839 2.00000 61 -11.2570 2.00000 62 -11.2286 2.00000 63 -10.9789 2.00000 64 -10.8675 2.00000 65 -10.8196 2.00000 66 -10.7742 2.00000 67 -10.7306 2.00000 68 -10.6402 2.00000 69 -10.5707 2.00000 70 -10.4811 2.00000 71 -10.2911 2.00000 72 -10.2138 2.00000 73 -10.1064 2.00000 74 -10.0712 2.00000 75 -10.0355 2.00000 76 -9.9930 2.00000 77 -9.9687 2.00000 78 -9.9633 2.00000 79 -9.7711 2.00000 80 -9.7546 2.00000 81 -9.6879 2.00000 82 -9.5830 2.00000 83 -9.5563 2.00000 84 -9.4568 2.00000 85 -9.1249 2.00000 86 -8.8828 2.00000 87 -8.8079 2.00000 88 -8.7101 2.00000 89 -8.5709 2.00000 90 -8.5445 2.00000 91 -8.3931 2.00000 92 -8.3637 2.00000 93 -8.3155 2.00000 94 -8.2831 2.00000 95 -8.2057 2.00000 96 -8.1245 2.00000 97 -8.0955 2.00000 98 -8.0879 2.00000 99 -8.0550 2.00000 100 -8.0314 2.00000 101 -8.0085 2.00000 102 -7.9700 2.00000 103 -7.9332 2.00000 104 -7.8269 2.00000 105 -7.8090 2.00000 106 -7.7560 2.00000 107 -7.7396 2.00000 108 -7.7003 2.00000 109 -7.6504 2.00000 110 -7.5344 2.00000 111 -7.4971 2.00000 112 -7.4919 2.00000 113 -7.4523 2.00000 114 -7.4446 2.00000 115 -7.0725 2.00000 116 -7.0276 2.00000 117 -6.8256 2.00000 118 -6.8136 2.00000 119 -6.7308 2.00000 120 -6.7129 2.00000 121 -6.6789 2.00000 122 -6.6310 2.00000 123 -6.4176 2.00000 124 -6.4011 2.00000 125 -6.3427 2.00000 126 -6.3294 2.00000 127 -6.2836 2.00000 128 -6.2022 2.00000 129 -6.1779 2.00000 130 -6.1583 2.00000 131 -6.0903 2.00000 132 -6.0653 2.00000 133 -5.3917 2.00000 134 -5.3600 2.00000 135 -5.3018 2.00000 136 -5.2170 2.00000 137 -5.0080 2.00000 138 -4.9715 2.00000 139 -4.8304 2.00000 140 -4.7952 2.00000 141 -4.4980 2.00000 142 -4.4973 2.00000 143 -4.3668 2.00000 144 -4.3096 2.00000 145 -4.2708 2.00000 146 -4.2269 2.00000 147 -3.9408 2.00000 148 -3.9340 2.00000 149 -3.7822 2.00000 150 -3.7698 2.00000 151 -3.7009 2.00000 152 -3.6969 2.00000 153 -3.5147 2.00000 154 -3.4473 2.00000 155 -2.4403 2.00000 156 -2.4110 2.00000 157 -2.2161 2.00000 158 -2.1660 2.00000 159 -1.9474 2.00000 160 -1.9349 2.00000 161 -1.1627 0.00000 162 -0.4513 0.00000 163 0.3430 0.00000 164 0.4467 0.00000 165 0.7475 0.00000 166 1.1689 0.00000 167 1.5036 0.00000 168 1.6333 0.00000 169 1.8118 0.00000 170 1.8604 0.00000 171 2.1897 0.00000 172 2.3528 0.00000 173 2.4732 0.00000 174 2.4854 0.00000 175 2.5889 0.00000 176 2.7414 0.00000 177 2.7784 0.00000 178 2.9229 0.00000 179 3.0796 0.00000 180 3.0863 0.00000 181 3.1322 0.00000 182 3.1676 0.00000 183 3.3095 0.00000 184 3.3832 0.00000 185 3.3843 0.00000 186 3.4869 0.00000 187 3.5386 0.00000 188 3.6903 0.00000 189 3.7861 0.00000 190 3.8374 0.00000 191 3.9080 0.00000 192 4.0499 0.00000 193 4.1987 0.00000 194 4.2485 0.00000 195 4.3039 0.00000 196 4.3720 0.00000 197 4.4565 0.00000 198 4.5239 0.00000 199 4.6304 0.00000 200 4.6441 0.00000 201 4.8117 0.00000 202 4.8203 0.00000 203 4.8849 0.00000 204 4.9954 0.00000 205 5.0262 0.00000 206 5.1224 0.00000 207 5.1519 0.00000 208 5.2242 0.00000 209 5.2990 0.00000 210 5.4105 0.00000 211 5.4295 0.00000 212 5.5002 0.00000 213 5.5448 0.00000 214 5.5589 0.00000 215 5.6604 0.00000 216 5.6684 0.00000 217 5.7551 0.00000 218 5.7929 0.00000 219 5.8072 0.00000 220 5.8483 0.00000 221 5.9054 0.00000 222 5.9324 0.00000 223 6.0229 0.00000 224 6.0361 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5152 2.00000 2 -28.5152 2.00000 3 -26.3538 2.00000 4 -26.3538 2.00000 5 -25.6681 2.00000 6 -25.6681 2.00000 7 -25.5390 2.00000 8 -25.5390 2.00000 9 -25.2174 2.00000 10 -25.2174 2.00000 11 -25.0760 2.00000 12 -25.0760 2.00000 13 -24.6125 2.00000 14 -24.6125 2.00000 15 -24.4219 2.00000 16 -24.4219 2.00000 17 -24.3730 2.00000 18 -24.3730 2.00000 19 -24.3185 2.00000 20 -24.3185 2.00000 21 -24.0878 2.00000 22 -24.0878 2.00000 23 -23.3028 2.00000 24 -23.3028 2.00000 25 -23.1478 2.00000 26 -23.1478 2.00000 27 -22.1646 2.00000 28 -22.1646 2.00000 29 -21.8302 2.00000 30 -21.8302 2.00000 31 -21.5728 2.00000 32 -21.5728 2.00000 33 -21.2483 2.00000 34 -21.2483 2.00000 35 -20.3355 2.00000 36 -20.3355 2.00000 37 -20.2766 2.00000 38 -20.2766 2.00000 39 -20.0586 2.00000 40 -20.0586 2.00000 41 -14.6942 2.00000 42 -14.6942 2.00000 43 -14.2047 2.00000 44 -14.2047 2.00000 45 -13.6233 2.00000 46 -13.6233 2.00000 47 -13.4325 2.00000 48 -13.4325 2.00000 49 -12.9106 2.00000 50 -12.9106 2.00000 51 -12.8178 2.00000 52 -12.8178 2.00000 53 -12.6278 2.00000 54 -12.6278 2.00000 55 -11.9106 2.00000 56 -11.9106 2.00000 57 -11.6427 2.00000 58 -11.6427 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2889 2.00000 62 -11.2889 2.00000 63 -10.9174 2.00000 64 -10.9174 2.00000 65 -10.7721 2.00000 66 -10.7721 2.00000 67 -10.7492 2.00000 68 -10.7492 2.00000 69 -10.5683 2.00000 70 -10.5683 2.00000 71 -10.2893 2.00000 72 -10.2893 2.00000 73 -10.0853 2.00000 74 -10.0853 2.00000 75 -10.0216 2.00000 76 -10.0216 2.00000 77 -9.8332 2.00000 78 -9.8332 2.00000 79 -9.7290 2.00000 80 -9.7290 2.00000 81 -9.7015 2.00000 82 -9.7015 2.00000 83 -9.5728 2.00000 84 -9.5728 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.6994 2.00000 88 -8.6994 2.00000 89 -8.5113 2.00000 90 -8.5113 2.00000 91 -8.4471 2.00000 92 -8.4471 2.00000 93 -8.3284 2.00000 94 -8.3284 2.00000 95 -8.1500 2.00000 96 -8.1500 2.00000 97 -8.0878 2.00000 98 -8.0878 2.00000 99 -8.0133 2.00000 100 -8.0133 2.00000 101 -7.9479 2.00000 102 -7.9479 2.00000 103 -7.8457 2.00000 104 -7.8457 2.00000 105 -7.7562 2.00000 106 -7.7562 2.00000 107 -7.7269 2.00000 108 -7.7269 2.00000 109 -7.5666 2.00000 110 -7.5666 2.00000 111 -7.4819 2.00000 112 -7.4819 2.00000 113 -7.4479 2.00000 114 -7.4479 2.00000 115 -7.0849 2.00000 116 -7.0849 2.00000 117 -6.8704 2.00000 118 -6.8704 2.00000 119 -6.7076 2.00000 120 -6.7076 2.00000 121 -6.6719 2.00000 122 -6.6719 2.00000 123 -6.4402 2.00000 124 -6.4402 2.00000 125 -6.3052 2.00000 126 -6.3052 2.00000 127 -6.2074 2.00000 128 -6.2074 2.00000 129 -6.1483 2.00000 130 -6.1483 2.00000 131 -6.0122 2.00000 132 -6.0122 2.00000 133 -5.3294 2.00000 134 -5.3294 2.00000 135 -5.2538 2.00000 136 -5.2538 2.00000 137 -5.0153 2.00000 138 -5.0153 2.00000 139 -4.7968 2.00000 140 -4.7968 2.00000 141 -4.4820 2.00000 142 -4.4820 2.00000 143 -4.3295 2.00000 144 -4.3295 2.00000 145 -4.2574 2.00000 146 -4.2574 2.00000 147 -3.9311 2.00000 148 -3.9311 2.00000 149 -3.7702 2.00000 150 -3.7702 2.00000 151 -3.7181 2.00000 152 -3.7181 2.00000 153 -3.4840 2.00000 154 -3.4840 2.00000 155 -2.4301 2.00000 156 -2.4301 2.00000 157 -2.1941 2.00000 158 -2.1941 2.00000 159 -1.9394 2.00000 160 -1.9394 2.00000 161 -1.0875 0.00000 162 -1.0875 0.00000 163 0.4081 0.00000 164 0.4081 0.00000 165 1.2301 0.00000 166 1.2301 0.00000 167 1.5766 0.00000 168 1.5766 0.00000 169 1.9030 0.00000 170 1.9030 0.00000 171 2.1662 0.00000 172 2.1662 0.00000 173 2.4838 0.00000 174 2.4838 0.00000 175 2.6591 0.00000 176 2.6591 0.00000 177 2.9147 0.00000 178 2.9147 0.00000 179 3.0132 0.00000 180 3.0132 0.00000 181 3.1121 0.00000 182 3.1121 0.00000 183 3.2364 0.00000 184 3.2364 0.00000 185 3.4237 0.00000 186 3.4237 0.00000 187 3.5987 0.00000 188 3.5987 0.00000 189 3.7415 0.00000 190 3.7415 0.00000 191 3.9326 0.00000 192 3.9326 0.00000 193 4.2877 0.00000 194 4.2877 0.00000 195 4.4043 0.00000 196 4.4043 0.00000 197 4.5011 0.00000 198 4.5011 0.00000 199 4.6163 0.00000 200 4.6163 0.00000 201 4.7799 0.00000 202 4.7799 0.00000 203 4.9463 0.00000 204 4.9463 0.00000 205 5.0089 0.00000 206 5.0089 0.00000 207 5.2028 0.00000 208 5.2028 0.00000 209 5.2307 0.00000 210 5.2307 0.00000 211 5.4569 0.00000 212 5.4569 0.00000 213 5.5373 0.00000 214 5.5373 0.00000 215 5.6277 0.00000 216 5.6277 0.00000 217 5.7047 0.00000 218 5.7047 0.00000 219 5.8407 0.00000 220 5.8407 0.00000 221 5.9237 0.00000 222 5.9237 0.00000 223 5.9808 0.00000 224 5.9808 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5132 2.00000 2 -28.5129 2.00000 3 -26.3545 2.00000 4 -26.3522 2.00000 5 -25.6631 2.00000 6 -25.6480 2.00000 7 -25.5637 2.00000 8 -25.5536 2.00000 9 -25.2149 2.00000 10 -25.1958 2.00000 11 -25.0960 2.00000 12 -25.0900 2.00000 13 -24.6780 2.00000 14 -24.6736 2.00000 15 -24.4276 2.00000 16 -24.4218 2.00000 17 -24.4202 2.00000 18 -24.4148 2.00000 19 -24.1993 2.00000 20 -24.1974 2.00000 21 -24.0777 2.00000 22 -24.0747 2.00000 23 -23.3104 2.00000 24 -23.2961 2.00000 25 -23.1493 2.00000 26 -23.1471 2.00000 27 -22.1633 2.00000 28 -22.1597 2.00000 29 -21.8679 2.00000 30 -21.8569 2.00000 31 -21.5611 2.00000 32 -21.5277 2.00000 33 -21.2690 2.00000 34 -21.2135 2.00000 35 -20.3561 2.00000 36 -20.3192 2.00000 37 -20.2908 2.00000 38 -20.2853 2.00000 39 -20.0763 2.00000 40 -20.0276 2.00000 41 -14.7682 2.00000 42 -14.7179 2.00000 43 -14.2131 2.00000 44 -14.1962 2.00000 45 -13.7386 2.00000 46 -13.7195 2.00000 47 -13.4121 2.00000 48 -13.3564 2.00000 49 -13.0830 2.00000 50 -13.0431 2.00000 51 -12.8112 2.00000 52 -12.7452 2.00000 53 -12.5525 2.00000 54 -12.5486 2.00000 55 -11.8621 2.00000 56 -11.7740 2.00000 57 -11.6804 2.00000 58 -11.6520 2.00000 59 -11.4476 2.00000 60 -11.3244 2.00000 61 -11.2984 2.00000 62 -11.1394 2.00000 63 -10.9729 2.00000 64 -10.8865 2.00000 65 -10.8104 2.00000 66 -10.8024 2.00000 67 -10.7492 2.00000 68 -10.6597 2.00000 69 -10.5996 2.00000 70 -10.4403 2.00000 71 -10.2377 2.00000 72 -10.2199 2.00000 73 -10.0795 2.00000 74 -10.0775 2.00000 75 -10.0330 2.00000 76 -9.9873 2.00000 77 -9.9747 2.00000 78 -9.9378 2.00000 79 -9.7350 2.00000 80 -9.6837 2.00000 81 -9.6808 2.00000 82 -9.6769 2.00000 83 -9.5460 2.00000 84 -9.5317 2.00000 85 -9.0753 2.00000 86 -9.0221 2.00000 87 -8.7520 2.00000 88 -8.7372 2.00000 89 -8.6174 2.00000 90 -8.5550 2.00000 91 -8.3958 2.00000 92 -8.3705 2.00000 93 -8.2895 2.00000 94 -8.2820 2.00000 95 -8.1683 2.00000 96 -8.1653 2.00000 97 -8.1052 2.00000 98 -8.0955 2.00000 99 -8.0479 2.00000 100 -8.0435 2.00000 101 -7.9803 2.00000 102 -7.9686 2.00000 103 -7.8823 2.00000 104 -7.8445 2.00000 105 -7.7738 2.00000 106 -7.7515 2.00000 107 -7.6627 2.00000 108 -7.6544 2.00000 109 -7.5846 2.00000 110 -7.5629 2.00000 111 -7.5535 2.00000 112 -7.4685 2.00000 113 -7.4502 2.00000 114 -7.4041 2.00000 115 -7.1726 2.00000 116 -7.0290 2.00000 117 -6.9765 2.00000 118 -6.7589 2.00000 119 -6.7327 2.00000 120 -6.7173 2.00000 121 -6.6658 2.00000 122 -6.6403 2.00000 123 -6.4637 2.00000 124 -6.3808 2.00000 125 -6.3492 2.00000 126 -6.2781 2.00000 127 -6.2588 2.00000 128 -6.2201 2.00000 129 -6.1795 2.00000 130 -6.1651 2.00000 131 -6.0784 2.00000 132 -6.0689 2.00000 133 -5.4193 2.00000 134 -5.3357 2.00000 135 -5.2914 2.00000 136 -5.1934 2.00000 137 -5.0150 2.00000 138 -4.9472 2.00000 139 -4.8399 2.00000 140 -4.8297 2.00000 141 -4.5324 2.00000 142 -4.4228 2.00000 143 -4.3887 2.00000 144 -4.3294 2.00000 145 -4.2492 2.00000 146 -4.2318 2.00000 147 -3.9419 2.00000 148 -3.9262 2.00000 149 -3.8223 2.00000 150 -3.7422 2.00000 151 -3.7112 2.00000 152 -3.7105 2.00000 153 -3.4960 2.00000 154 -3.4449 2.00000 155 -2.4506 2.00000 156 -2.4097 2.00000 157 -2.2239 2.00000 158 -2.1529 2.00000 159 -1.9472 2.00000 160 -1.9309 2.00000 161 -0.8940 0.00000 162 -0.7497 0.00000 163 0.2175 0.00000 164 0.3156 0.00000 165 0.9308 0.00000 166 1.0828 0.00000 167 1.5391 0.00000 168 1.6913 0.00000 169 2.0558 0.00000 170 2.1002 0.00000 171 2.1509 0.00000 172 2.3005 0.00000 173 2.4826 0.00000 174 2.5625 0.00000 175 2.6583 0.00000 176 2.6779 0.00000 177 2.8388 0.00000 178 2.9312 0.00000 179 3.0019 0.00000 180 3.1225 0.00000 181 3.1384 0.00000 182 3.1774 0.00000 183 3.2458 0.00000 184 3.2718 0.00000 185 3.3439 0.00000 186 3.4422 0.00000 187 3.5883 0.00000 188 3.6223 0.00000 189 3.7137 0.00000 190 3.7207 0.00000 191 3.9052 0.00000 192 3.9338 0.00000 193 4.1710 0.00000 194 4.1783 0.00000 195 4.3363 0.00000 196 4.4051 0.00000 197 4.5036 0.00000 198 4.5085 0.00000 199 4.6714 0.00000 200 4.6992 0.00000 201 4.8051 0.00000 202 4.8567 0.00000 203 4.8611 0.00000 204 4.9855 0.00000 205 5.0070 0.00000 206 5.0132 0.00000 207 5.0631 0.00000 208 5.2004 0.00000 209 5.2605 0.00000 210 5.3587 0.00000 211 5.4180 0.00000 212 5.4977 0.00000 213 5.6058 0.00000 214 5.6130 0.00000 215 5.6621 0.00000 216 5.6638 0.00000 217 5.7032 0.00000 218 5.7322 0.00000 219 5.7745 0.00000 220 5.8469 0.00000 221 5.8787 0.00000 222 5.8833 0.00000 223 5.9453 0.00000 224 6.0165 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.015 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.015 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289028 Edisp (eV): -5.31544 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78813.32322 79215.74287-85730.31199 -392.40607 385.65882 323.34428 Hartree 83594.96469 83931.77741-77971.29511 -200.10651 188.03333 187.65445 E(xc) -1470.71533 -1470.07480 -1473.74450 -0.94027 1.03576 0.86768 Local ************************159336.92371 555.90580 -534.43292 -484.14612 n-local -842.91197 -835.54308 -856.91803 -2.90730 0.76348 1.13415 augment 207.25041 208.74006 219.93613 2.33228 -2.54455 -1.64477 Kinetic 6069.98142 6078.22339 6265.44723 38.38519 -38.05334 -28.20183 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72059 -6.47575 -5.84928 0.08403 -0.11316 -0.01179 ------------------------------------------------------------------------------------- Total 2.88006 0.88707 -3.07320 0.34714 0.34743 -1.00395 in kB 2.48608 0.76572 -2.65279 0.29966 0.29990 -0.86661 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.312E+01 0.168E+01 0.145E+03 -.253E+01 -.116E+01 -.146E+03 -.568E+00 -.546E+00 0.150E+01 -.187E-04 -.199E-03 -.199E-03 0.312E+01 0.168E+01 0.145E+03 -.253E+01 -.116E+01 -.146E+03 -.568E+00 -.546E+00 0.150E+01 -.187E-04 -.199E-03 -.199E-03 -.142E+00 0.364E+00 -.279E+03 -.893E-01 -.100E+01 0.278E+03 0.232E+00 0.658E+00 0.108E+01 -.258E-03 -.314E-03 0.565E-03 -.142E+00 0.364E+00 -.279E+03 -.893E-01 -.100E+01 0.278E+03 0.232E+00 0.658E+00 0.108E+01 -.258E-03 -.314E-03 0.565E-03 -.792E+01 -.575E+01 -.289E+03 0.672E+01 0.732E+01 0.283E+03 0.121E+01 -.158E+01 0.590E+01 0.123E-02 0.613E-03 0.275E-02 0.502E+01 0.188E+01 0.993E+03 -.624E+01 -.483E+01 -.999E+03 0.121E+01 0.288E+01 0.613E+01 -.416E-02 -.101E-02 -.199E-02 -.792E+01 -.575E+01 -.289E+03 0.672E+01 0.732E+01 0.283E+03 0.121E+01 -.158E+01 0.590E+01 0.123E-02 0.613E-03 0.275E-02 0.502E+01 0.188E+01 0.993E+03 -.624E+01 -.483E+01 -.999E+03 0.121E+01 0.288E+01 0.613E+01 -.416E-02 -.101E-02 -.199E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.439E-02 0.104E-02 0.324E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 -.749E-02 -.654E-02 -.233E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.439E-02 0.104E-02 0.324E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 -.749E-02 -.654E-02 -.233E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.989E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.625E-02 0.368E-02 0.203E-02 -.141E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.290E+01 0.422E+02 0.329E+02 -.115E-01 -.242E-03 -.197E-02 -.144E+02 -.882E+02 -.860E+03 0.162E+02 0.989E+02 0.891E+03 -.189E+01 -.108E+02 -.305E+02 0.625E-02 0.368E-02 0.203E-02 -.141E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.128E+04 -.290E+01 0.422E+02 0.329E+02 -.115E-01 -.242E-03 -.197E-02 0.641E+01 -.203E+03 0.330E+02 -.843E+01 0.244E+03 -.637E+02 0.200E+01 -.410E+02 0.307E+02 0.552E-02 -.765E-03 0.311E-02 0.611E+02 0.983E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.292E+02 -.661E-02 0.464E-03 -.459E-02 0.641E+01 -.203E+03 0.330E+02 -.843E+01 0.244E+03 -.637E+02 0.200E+01 -.410E+02 0.307E+02 0.552E-02 -.765E-03 0.311E-02 0.611E+02 0.983E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.292E+02 -.661E-02 0.464E-03 -.459E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.226E+03 0.341E+02 0.267E+02 0.815E+01 0.713E-02 -.316E-02 0.724E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.136E-01 -.159E-02 -.413E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.226E+03 0.341E+02 0.267E+02 0.815E+01 0.713E-02 -.316E-02 0.724E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.197E+02 0.718E+01 -.136E-01 -.159E-02 -.413E-02 -.566E+01 -.164E+02 0.197E+03 -.910E+01 0.105E+02 -.232E+03 0.148E+02 0.589E+01 0.351E+02 -.624E-02 -.331E-02 0.265E-02 0.165E+02 0.305E+02 0.596E+03 -.754E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.838E-02 0.982E-03 -.305E-03 -.566E+01 -.164E+02 0.197E+03 -.910E+01 0.105E+02 -.232E+03 0.148E+02 0.589E+01 0.351E+02 -.624E-02 -.331E-02 0.265E-02 0.165E+02 0.305E+02 0.596E+03 -.754E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.838E-02 0.982E-03 -.305E-03 -.373E+02 0.401E+02 0.936E+02 0.730E+02 -.499E+02 -.740E+02 -.357E+02 0.980E+01 -.196E+02 -.615E-02 0.183E-01 -.213E-02 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.713E+01 -.117E+02 -.434E-02 -.245E-02 0.194E-02 -.373E+02 0.401E+02 0.936E+02 0.730E+02 -.499E+02 -.740E+02 -.357E+02 0.980E+01 -.196E+02 -.615E-02 0.183E-01 -.213E-02 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.617E+02 -.721E+03 0.228E+02 -.713E+01 -.117E+02 -.434E-02 -.245E-02 0.194E-02 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.917E+01 -.310E+02 -.943E-02 -.471E-02 -.470E-02 -.577E+02 -.951E+01 0.519E+03 0.440E+02 -.364E+01 -.493E+03 0.137E+02 0.131E+02 -.265E+02 -.709E-02 0.507E-02 -.328E-02 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.917E+01 -.310E+02 -.943E-02 -.471E-02 -.470E-02 -.577E+02 -.951E+01 0.519E+03 0.440E+02 -.364E+01 -.493E+03 0.137E+02 0.131E+02 -.265E+02 -.709E-02 0.507E-02 -.328E-02 0.330E+01 -.703E+01 -.757E+03 -.211E+02 0.842E+01 0.785E+03 0.178E+02 -.137E+01 -.281E+02 0.141E-01 0.713E-02 0.483E-02 0.316E+02 0.734E+01 -.108E+04 -.521E+02 0.926E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.106E-01 0.288E-02 0.403E-02 0.330E+01 -.703E+01 -.757E+03 -.211E+02 0.842E+01 0.785E+03 0.178E+02 -.137E+01 -.281E+02 0.141E-01 0.713E-02 0.483E-02 0.316E+02 0.734E+01 -.108E+04 -.521E+02 0.926E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.106E-01 0.288E-02 0.403E-02 0.189E+01 0.465E+00 -.787E+03 0.147E+02 0.205E+01 0.813E+03 -.166E+02 -.251E+01 -.267E+02 0.455E-02 0.393E-02 0.860E-02 -.327E+02 0.976E+01 -.108E+04 0.550E+02 0.753E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.445E-02 -.382E-02 -.431E-02 0.189E+01 0.465E+00 -.787E+03 0.147E+02 0.205E+01 0.813E+03 -.166E+02 -.251E+01 -.267E+02 0.455E-02 0.393E-02 0.860E-02 -.327E+02 0.976E+01 -.108E+04 0.550E+02 0.753E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.445E-02 -.382E-02 -.431E-02 -.318E+02 -.312E+02 -.110E+04 0.582E+02 0.349E+02 0.107E+04 -.264E+02 -.368E+01 0.327E+02 0.684E-02 -.560E-02 0.840E-03 0.595E+01 -.929E+01 -.394E+03 -.467E+01 0.247E+02 0.419E+03 -.130E+01 -.155E+02 -.246E+02 0.463E-02 -.680E-02 0.630E-02 -.318E+02 -.312E+02 -.110E+04 0.582E+02 0.349E+02 0.107E+04 -.264E+02 -.368E+01 0.327E+02 0.684E-02 -.560E-02 0.840E-03 0.595E+01 -.929E+01 -.394E+03 -.467E+01 0.247E+02 0.419E+03 -.130E+01 -.155E+02 -.246E+02 0.463E-02 -.680E-02 0.630E-02 0.102E+02 -.530E+02 -.247E+02 -.119E+02 0.593E+02 0.298E+02 0.178E+01 -.635E+01 -.509E+01 -.294E-03 -.140E-03 0.302E-03 0.157E+01 0.122E+02 0.173E+03 0.157E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.472E-03 -.364E-03 -.707E-03 0.102E+02 -.530E+02 -.247E+02 -.119E+02 0.593E+02 0.298E+02 0.178E+01 -.635E+01 -.509E+01 -.294E-03 -.140E-03 0.302E-03 0.157E+01 0.122E+02 0.173E+03 0.157E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.472E-03 -.364E-03 -.707E-03 -.495E+02 0.309E+02 -.422E+01 0.557E+02 -.353E+02 0.753E+01 -.616E+01 0.443E+01 -.328E+01 -.980E-04 -.286E-03 0.171E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.371E-03 -.268E-03 -.816E-04 -.495E+02 0.309E+02 -.422E+01 0.557E+02 -.353E+02 0.753E+01 -.616E+01 0.443E+01 -.328E+01 -.980E-04 -.286E-03 0.171E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.371E-03 -.268E-03 -.816E-04 0.563E+02 0.508E+02 0.576E+02 -.623E+02 -.558E+02 -.605E+02 0.602E+01 0.500E+01 0.292E+01 -.929E-03 0.721E-03 -.322E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.286E+00 0.405E-03 0.233E-03 -.169E-03 0.563E+02 0.508E+02 0.576E+02 -.623E+02 -.558E+02 -.605E+02 0.602E+01 0.500E+01 0.292E+01 -.929E-03 0.721E-03 -.322E-03 -.346E+02 -.242E+02 0.114E+03 0.406E+02 0.280E+02 -.113E+03 -.604E+01 -.386E+01 -.286E+00 0.405E-03 0.233E-03 -.169E-03 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.656E+02 -.225E+02 0.291E+01 -.732E+01 0.570E+00 -.113E-03 0.597E-04 0.188E-06 -.908E+01 0.224E+02 0.190E+03 0.972E+01 -.279E+02 -.195E+03 -.613E+00 0.549E+01 0.475E+01 -.409E-03 0.162E-03 0.509E-04 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.656E+02 -.225E+02 0.291E+01 -.732E+01 0.570E+00 -.113E-03 0.597E-04 0.188E-06 -.908E+01 0.224E+02 0.190E+03 0.972E+01 -.279E+02 -.195E+03 -.613E+00 0.549E+01 0.475E+01 -.409E-03 0.162E-03 0.509E-04 -.682E+02 -.193E+02 0.735E+02 0.754E+02 0.207E+02 -.765E+02 -.725E+01 -.140E+01 0.304E+01 -.258E-03 -.210E-03 -.528E-03 0.890E+00 -.251E+01 0.161E+03 -.423E+01 0.305E+01 -.166E+03 0.336E+01 -.536E+00 0.468E+01 0.587E-04 0.105E-03 0.498E-03 -.682E+02 -.193E+02 0.735E+02 0.754E+02 0.207E+02 -.765E+02 -.725E+01 -.140E+01 0.304E+01 -.258E-03 -.210E-03 -.528E-03 0.890E+00 -.251E+01 0.161E+03 -.423E+01 0.305E+01 -.166E+03 0.336E+01 -.536E+00 0.468E+01 0.587E-04 0.105E-03 0.498E-03 0.295E+02 0.262E+02 0.824E+02 -.316E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.316E-03 0.250E-03 0.240E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 0.157E-03 0.819E-03 -.530E-03 0.295E+02 0.262E+02 0.824E+02 -.316E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.316E-03 0.250E-03 0.240E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 0.157E-03 0.819E-03 -.530E-03 0.272E+01 -.213E+02 -.408E+02 -.388E+01 0.256E+02 0.351E+02 0.117E+01 -.429E+01 0.566E+01 0.890E-03 0.428E-03 0.622E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.341E+00 0.722E+01 0.245E+01 0.616E-03 -.286E-03 0.582E-04 0.272E+01 -.213E+02 -.408E+02 -.388E+01 0.256E+02 0.351E+02 0.117E+01 -.429E+01 0.566E+01 0.890E-03 0.428E-03 0.622E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.341E+00 0.722E+01 0.245E+01 0.616E-03 -.286E-03 0.582E-04 -.491E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.103E+03 -.621E+01 0.396E+01 0.141E+01 0.556E-03 0.728E-03 0.596E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.143E-03 -.144E-03 0.757E-03 -.491E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.103E+03 -.621E+01 0.396E+01 0.141E+01 0.556E-03 0.728E-03 0.596E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.143E-03 -.144E-03 0.757E-03 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.289E-03 -.166E-03 0.594E-03 0.526E+02 -.180E+02 -.147E+03 -.591E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.314E+01 0.131E-03 -.510E-04 -.189E-03 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.289E-03 -.166E-03 0.594E-03 0.526E+02 -.180E+02 -.147E+03 -.591E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.314E+01 0.131E-03 -.510E-04 -.189E-03 -.319E+01 -.140E+02 -.487E+02 0.429E+01 0.178E+02 0.435E+02 -.112E+01 -.381E+01 0.520E+01 0.257E-03 0.328E-03 0.776E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.690E-01 0.746E+01 0.213E+01 0.426E-03 -.253E-04 -.299E-03 -.319E+01 -.140E+02 -.487E+02 0.429E+01 0.178E+02 0.435E+02 -.112E+01 -.381E+01 0.520E+01 0.257E-03 0.328E-03 0.776E-03 -.129E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.690E-01 0.746E+01 0.213E+01 0.426E-03 -.253E-04 -.299E-03 0.586E+02 -.564E+02 -.209E+03 -.646E+02 0.621E+02 0.211E+03 0.596E+01 -.564E+01 -.200E+01 -.547E-04 -.235E-03 0.204E-03 0.387E+02 0.108E+02 -.371E+01 -.453E+02 -.124E+02 -.356E+00 0.665E+01 0.159E+01 0.403E+01 -.186E-03 -.661E-03 0.486E-03 0.586E+02 -.564E+02 -.209E+03 -.646E+02 0.621E+02 0.211E+03 0.596E+01 -.564E+01 -.200E+01 -.547E-04 -.235E-03 0.204E-03 0.387E+02 0.108E+02 -.371E+01 -.453E+02 -.124E+02 -.356E+00 0.665E+01 0.159E+01 0.403E+01 -.186E-03 -.661E-03 0.486E-03 -.797E+01 0.530E+02 -.246E+03 0.876E+01 -.587E+02 0.253E+03 -.802E+00 0.572E+01 -.617E+01 0.914E-03 -.396E-03 -.493E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.251E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 -.154E-03 -.276E-03 0.821E-03 -.797E+01 0.530E+02 -.246E+03 0.876E+01 -.587E+02 0.253E+03 -.802E+00 0.572E+01 -.617E+01 0.914E-03 -.396E-03 -.493E-03 -.332E+02 0.223E+02 -.621E+01 0.395E+02 -.251E+02 0.231E+01 -.633E+01 0.272E+01 0.386E+01 -.154E-03 -.276E-03 0.821E-03 ----------------------------------------------------------------------------------------------- 0.635E+00 0.351E+02 0.150E+03 -.213E-13 0.281E-12 0.160E-11 -.608E+00 -.351E+02 -.150E+03 -.299E-01 0.778E-02 0.421E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21331 -0.12787 15.13965 0.024914 -0.003609 -0.012646 3.39193 4.82242 15.13965 0.024914 -0.003609 -0.012646 6.94101 9.13758 21.22364 -0.002628 0.010157 0.000205 3.33578 4.18729 21.22364 -0.002628 0.010157 0.000205 3.24170 8.19503 19.00802 0.015200 -0.014235 -0.003405 3.83052 1.51418 12.62599 -0.013876 -0.075327 0.002879 6.84693 3.24474 19.00802 0.015200 -0.014235 -0.003405 0.22529 6.46447 12.62599 -0.013876 -0.075327 0.002879 0.88243 2.45898 18.78751 0.002811 -0.032004 -0.005761 6.33583 7.39978 12.30704 0.033394 0.003333 0.005020 4.48767 7.40928 18.78751 0.002811 -0.032004 -0.005761 2.73059 2.44948 12.30704 0.033394 0.003333 0.005020 3.32514 8.74239 20.47908 -0.032843 -0.001852 0.022857 3.91285 0.35526 11.77149 0.010779 0.029044 0.002236 6.93038 3.79209 20.47908 -0.032843 -0.001852 0.022857 0.30762 5.30556 11.77149 0.010779 0.029044 0.002236 3.11257 9.34231 18.13904 -0.023533 -0.001126 -0.001614 3.58468 0.99278 14.09695 0.013155 0.030793 -0.000602 6.71780 4.39202 18.13904 -0.023533 -0.001126 -0.001614 -0.02056 5.94307 14.09695 0.013155 0.030793 -0.000602 2.07857 7.27618 18.95133 0.030614 0.042214 -0.003718 5.13351 2.27909 12.70260 -0.027216 0.004638 -0.006635 5.68380 2.32588 18.95133 0.030614 0.042214 -0.003718 1.52827 7.22939 12.70260 -0.027216 0.004638 -0.006635 1.13398 0.61214 16.57135 -0.007256 0.015096 0.009366 5.43801 8.79176 14.20904 0.003319 -0.012248 0.003995 4.73922 5.56243 16.57135 -0.007256 0.015096 0.009366 1.83277 3.84146 14.20904 0.003319 -0.012248 0.003995 1.85580 5.15561 16.63615 0.006158 0.027844 0.012439 4.90564 4.59857 13.88679 0.005193 0.020920 0.015659 5.46103 0.20531 16.63615 0.006158 0.027844 0.012439 1.30041 9.54887 13.88679 0.005193 0.020920 0.015659 0.53729 7.70862 15.88512 0.007549 -0.003038 -0.018554 6.71797 1.88434 14.64307 -0.013093 -0.005062 0.009947 4.14252 2.75833 15.88512 0.007549 -0.003038 -0.018554 3.11274 6.83463 14.64307 -0.013093 -0.005062 0.009947 1.26662 0.58785 20.65456 0.002485 0.003170 -0.005460 1.24423 7.88380 21.99330 0.007422 0.008842 -0.001124 4.87186 5.53815 20.65456 0.002485 0.003170 -0.005460 4.84946 2.93350 21.99330 0.007422 0.008842 -0.001124 1.76100 5.50366 20.76977 -0.007801 0.000340 0.009565 1.83786 2.91387 21.98290 -0.017166 0.022545 -0.003840 5.36624 0.55337 20.76977 -0.007801 0.000340 0.009565 5.44310 7.86416 21.98290 -0.017166 0.022545 -0.003840 3.43199 5.11682 23.15333 -0.003478 -0.001951 0.002083 3.30373 3.38283 19.39450 -0.016935 -0.000867 -0.004176 7.03723 0.16652 23.15333 -0.003478 -0.001951 0.002083 6.90896 8.33312 19.39450 -0.016935 -0.000867 -0.004176 0.93818 1.34438 17.18281 -0.000506 -0.004532 -0.007843 5.76869 8.25636 13.37370 -0.005763 0.010805 0.001161 4.54342 6.29468 17.18281 -0.000506 -0.004532 -0.007843 2.16346 3.30607 13.37370 -0.005763 0.010805 0.001161 1.85908 0.10067 16.97922 0.004777 -0.005204 0.004513 4.75137 9.44532 13.91365 0.005787 -0.007310 -0.007349 5.46431 5.05097 16.97922 0.004777 -0.005204 0.004513 1.14613 4.49503 13.91365 0.005787 -0.007310 -0.007349 1.14123 4.58703 16.29307 -0.010984 -0.014944 -0.006656 5.75653 5.12779 13.91927 -0.012669 -0.016428 -0.003862 4.74646 9.53733 16.29307 -0.010984 -0.014944 -0.006656 2.15130 0.17750 13.91927 -0.012669 -0.016428 -0.003862 1.47560 6.06506 16.55387 0.015304 -0.022023 0.000747 5.00396 3.83745 13.24261 0.008884 0.002685 -0.000758 5.08083 1.11476 16.55387 0.015304 -0.022023 0.000747 1.39872 8.78774 13.24261 0.008884 0.002685 -0.000758 1.43222 7.87701 15.50606 -0.007931 -0.002926 0.005309 6.11488 1.99249 13.80162 0.002907 0.000972 0.003386 5.03745 2.92671 15.50606 -0.007931 -0.002926 0.005309 2.50965 6.94279 13.80162 0.002907 0.000972 0.003386 0.18267 7.02697 15.17790 0.004440 0.006719 0.010786 0.33789 2.36684 14.43460 0.018342 0.007558 -0.001783 3.78791 2.07668 15.17790 0.004440 0.006719 0.010786 3.94312 7.31714 14.43460 0.018342 0.007558 -0.001783 1.11205 1.18469 19.85897 -0.010820 -0.005403 -0.006120 1.20796 6.94710 21.66189 0.002786 -0.011655 -0.007935 4.71729 6.13499 19.85897 -0.010820 -0.005403 -0.006120 4.81319 1.99681 21.66189 0.002786 -0.011655 -0.007935 2.08878 0.06118 20.45511 -0.008049 -0.001802 0.006584 2.08539 8.19918 21.55641 -0.002882 -0.002992 0.007860 5.69401 5.01148 20.45511 -0.008049 -0.001802 0.006584 5.69063 3.24889 21.55641 -0.002882 -0.002992 0.007860 0.95014 4.96065 20.54967 0.009675 0.000573 -0.005114 0.98961 3.21732 21.56261 0.011164 -0.014900 0.002436 4.55537 0.01035 20.54967 0.009675 0.000573 -0.005114 4.59485 8.16761 21.56261 0.011164 -0.014900 0.002436 1.92763 6.10231 19.95900 0.001548 -0.004584 -0.007862 1.84235 1.96469 21.69717 -0.007336 -0.008136 -0.001744 5.53287 1.15201 19.95900 0.001548 -0.004584 -0.007862 5.44759 6.91498 21.69717 -0.007336 -0.008136 -0.001744 2.73749 5.74927 23.40473 -0.010686 0.019329 -0.002415 2.48181 3.17645 18.88975 0.006635 0.004341 0.002097 6.34272 0.79897 23.40473 -0.010686 0.019329 -0.002415 6.08705 8.12675 18.88975 0.006635 0.004341 0.002097 -0.10481 -0.48043 23.87650 -0.012439 0.003984 -0.007659 0.48524 7.98769 18.90811 0.000645 -0.001747 -0.006496 3.50042 4.46987 23.87650 -0.012439 0.003984 -0.007659 4.09048 3.03740 18.90811 0.000645 -0.001747 -0.006496 ----------------------------------------------------------------------------------- total drift: -0.002702 -0.001564 -0.004809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7854510923 eV energy without entropy= -504.7854510917 energy(sigma->0) = -504.78545109 d Force = 0.1228993E-03[ 0.131E-03, 0.115E-03] d Energy = 0.1432885E-03-0.204E-04 d Force =-0.2492354E+01[-0.249E+01,-0.249E+01] d Ewald =-0.2492353E+01-0.989E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3974224E-03 (-0.1647597E-01) number of electron 320.0000009 magnetization augmentation part 24.2906485 magnetization free energy = -0.499469618289E+03 energy without entropy= -0.499469618288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3082414E-03 (-0.3448616E-03) number of electron 320.0000009 magnetization augmentation part 24.2907983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 0.9738 free energy = -0.499469926530E+03 energy without entropy= -0.499469926529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1582878E-04 (-0.7185097E-05) number of electron 320.0000009 magnetization augmentation part 24.2907067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 1.0536 1.7094 free energy = -0.499469910701E+03 energy without entropy= -0.499469910701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6997652E-06 (-0.6024648E-05) number of electron 320.0000009 magnetization augmentation part 24.2907067 magnetization free energy = -0.499469910001E+03 energy without entropy= -0.499469910001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6387 2 -41.6387 3 -44.6088 4 -44.6088 5-100.0778 6 -96.0323 7-100.0778 8 -96.0323 9 -79.8401 10 -75.7023 11 -79.8401 12 -75.7023 13 -80.1794 14 -75.2936 15 -80.1794 16 -75.2936 17 -79.4104 18 -76.1717 19 -79.4104 20 -76.1717 21 -79.7640 22 -75.9426 23 -79.7640 24 -75.9426 25 -78.5501 26 -77.0824 27 -78.5501 28 -77.0824 29 -78.4207 30 -76.6430 31 -78.4207 32 -76.6430 33 -77.5482 34 -77.2919 35 -77.5482 36 -77.2919 37 -80.7489 38 -80.7437 39 -80.7489 40 -80.7437 41 -80.7019 42 -80.5666 43 -80.7019 44 -80.5666 45 -81.6542 46 -79.8959 47 -81.6542 48 -79.8959 49 -42.4805 50 -39.3697 51 -42.4805 52 -39.3697 53 -42.3270 54 -40.5080 55 -42.3270 56 -40.5080 57 -42.3008 58 -39.8248 59 -42.3008 60 -39.8248 61 -41.8663 62 -39.7631 63 -41.8663 64 -39.7631 65 -41.3687 66 -39.7112 67 -41.3687 68 -39.7112 69 -40.0066 70 -41.0265 71 -40.0066 72 -41.0265 73 -43.7485 74 -44.1949 75 -43.7485 76 -44.1949 77 -44.1104 78 -44.1271 79 -44.1104 80 -44.1271 81 -44.0253 82 -44.0939 83 -44.0253 84 -44.0939 85 -43.4535 86 -44.0433 87 -43.4535 88 -44.0433 89 -45.5140 90 -43.2827 91 -45.5140 92 -43.2827 93 -45.4756 94 -43.2413 95 -45.4756 96 -43.2413 E-fermi : -1.7143 XC(G=0): -4.2297 alpha+bet : -3.1374 Fermi energy: -1.7143264324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5240 2.00000 2 -28.5060 2.00000 3 -26.3586 2.00000 4 -26.3493 2.00000 5 -25.7224 2.00000 6 -25.6267 2.00000 7 -25.5207 2.00000 8 -25.4414 2.00000 9 -25.4178 2.00000 10 -25.1867 2.00000 11 -25.0634 2.00000 12 -25.0175 2.00000 13 -24.6175 2.00000 14 -24.6102 2.00000 15 -24.4317 2.00000 16 -24.4095 2.00000 17 -24.3826 2.00000 18 -24.3639 2.00000 19 -24.3233 2.00000 20 -24.3113 2.00000 21 -24.1460 2.00000 22 -24.0406 2.00000 23 -23.3133 2.00000 24 -23.2889 2.00000 25 -23.1481 2.00000 26 -23.1460 2.00000 27 -22.1636 2.00000 28 -22.1630 2.00000 29 -21.8324 2.00000 30 -21.8249 2.00000 31 -21.6168 2.00000 32 -21.5332 2.00000 33 -21.3003 2.00000 34 -21.1891 2.00000 35 -20.3714 2.00000 36 -20.3083 2.00000 37 -20.2923 2.00000 38 -20.2606 2.00000 39 -20.0939 2.00000 40 -20.0203 2.00000 41 -14.8408 2.00000 42 -14.4442 2.00000 43 -14.2151 2.00000 44 -14.1924 2.00000 45 -13.8582 2.00000 46 -13.7329 2.00000 47 -13.4661 2.00000 48 -13.1379 2.00000 49 -12.9675 2.00000 50 -12.8437 2.00000 51 -12.8340 2.00000 52 -12.8056 2.00000 53 -12.6044 2.00000 54 -12.5717 2.00000 55 -12.0661 2.00000 56 -11.8534 2.00000 57 -11.7708 2.00000 58 -11.6319 2.00000 59 -11.5783 2.00000 60 -11.3381 2.00000 61 -11.3081 2.00000 62 -11.2196 2.00000 63 -11.0310 2.00000 64 -10.8518 2.00000 65 -10.8176 2.00000 66 -10.7182 2.00000 67 -10.6945 2.00000 68 -10.6940 2.00000 69 -10.5842 2.00000 70 -10.4717 2.00000 71 -10.4035 2.00000 72 -10.2305 2.00000 73 -10.1673 2.00000 74 -10.0531 2.00000 75 -10.0328 2.00000 76 -10.0159 2.00000 77 -9.9733 2.00000 78 -9.7778 2.00000 79 -9.7526 2.00000 80 -9.7470 2.00000 81 -9.7355 2.00000 82 -9.6106 2.00000 83 -9.6067 2.00000 84 -9.4841 2.00000 85 -9.1733 2.00000 86 -8.8765 2.00000 87 -8.7206 2.00000 88 -8.6885 2.00000 89 -8.5053 2.00000 90 -8.4868 2.00000 91 -8.4807 2.00000 92 -8.3560 2.00000 93 -8.3555 2.00000 94 -8.3180 2.00000 95 -8.2097 2.00000 96 -8.1567 2.00000 97 -8.0874 2.00000 98 -8.0841 2.00000 99 -7.9705 2.00000 100 -7.9668 2.00000 101 -7.9071 2.00000 102 -7.9014 2.00000 103 -7.8922 2.00000 104 -7.8396 2.00000 105 -7.8132 2.00000 106 -7.8099 2.00000 107 -7.7467 2.00000 108 -7.7365 2.00000 109 -7.7195 2.00000 110 -7.5247 2.00000 111 -7.5131 2.00000 112 -7.4750 2.00000 113 -7.4538 2.00000 114 -7.3153 2.00000 115 -7.1377 2.00000 116 -6.9371 2.00000 117 -6.7998 2.00000 118 -6.7761 2.00000 119 -6.7574 2.00000 120 -6.7107 2.00000 121 -6.7089 2.00000 122 -6.6769 2.00000 123 -6.4861 2.00000 124 -6.4840 2.00000 125 -6.3353 2.00000 126 -6.3203 2.00000 127 -6.2291 2.00000 128 -6.2280 2.00000 129 -6.1807 2.00000 130 -6.0454 2.00000 131 -6.0363 2.00000 132 -5.9751 2.00000 133 -5.3844 2.00000 134 -5.3176 2.00000 135 -5.3163 2.00000 136 -5.2057 2.00000 137 -5.0330 2.00000 138 -4.9697 2.00000 139 -4.8461 2.00000 140 -4.7605 2.00000 141 -4.5041 2.00000 142 -4.4804 2.00000 143 -4.4255 2.00000 144 -4.2818 2.00000 145 -4.2655 2.00000 146 -4.1509 2.00000 147 -3.9273 2.00000 148 -3.9027 2.00000 149 -3.8062 2.00000 150 -3.7982 2.00000 151 -3.7005 2.00000 152 -3.6746 2.00000 153 -3.5593 2.00000 154 -3.4234 2.00000 155 -2.4690 2.00000 156 -2.4071 2.00000 157 -2.2469 2.00000 158 -2.1449 2.00000 159 -1.9474 2.00000 160 -1.9213 2.00000 161 -1.5103 0.00000 162 -0.2944 0.00000 163 -0.0023 0.00000 164 0.3591 0.00000 165 1.0329 0.00000 166 1.2534 0.00000 167 1.5062 0.00000 168 1.8478 0.00000 169 1.9672 0.00000 170 1.9771 0.00000 171 1.9953 0.00000 172 2.2466 0.00000 173 2.4543 0.00000 174 2.5047 0.00000 175 2.6891 0.00000 176 2.7845 0.00000 177 2.8776 0.00000 178 2.9505 0.00000 179 3.0002 0.00000 180 3.0069 0.00000 181 3.0131 0.00000 182 3.1698 0.00000 183 3.1962 0.00000 184 3.2913 0.00000 185 3.3792 0.00000 186 3.4854 0.00000 187 3.5591 0.00000 188 3.7502 0.00000 189 3.7729 0.00000 190 3.7913 0.00000 191 3.8102 0.00000 192 3.9490 0.00000 193 4.1283 0.00000 194 4.1383 0.00000 195 4.1555 0.00000 196 4.2163 0.00000 197 4.2865 0.00000 198 4.4666 0.00000 199 4.5257 0.00000 200 4.6195 0.00000 201 4.7136 0.00000 202 4.9774 0.00000 203 4.9795 0.00000 204 5.0514 0.00000 205 5.1704 0.00000 206 5.2398 0.00000 207 5.2917 0.00000 208 5.2960 0.00000 209 5.3334 0.00000 210 5.3607 0.00000 211 5.4779 0.00000 212 5.5061 0.00000 213 5.5672 0.00000 214 5.5871 0.00000 215 5.6526 0.00000 216 5.6571 0.00000 217 5.7429 0.00000 218 5.7977 0.00000 219 5.8054 0.00000 220 5.8722 0.00000 221 5.8901 0.00000 222 5.9693 0.00000 223 5.9781 0.00000 224 6.0728 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5174 2.00000 2 -28.5083 2.00000 3 -26.3558 2.00000 4 -26.3512 2.00000 5 -25.7037 2.00000 6 -25.6578 2.00000 7 -25.4980 2.00000 8 -25.4600 2.00000 9 -25.3706 2.00000 10 -25.2558 2.00000 11 -25.0566 2.00000 12 -25.0347 2.00000 13 -24.6723 2.00000 14 -24.6600 2.00000 15 -24.4308 2.00000 16 -24.4251 2.00000 17 -24.4167 2.00000 18 -24.4140 2.00000 19 -24.2124 2.00000 20 -24.1794 2.00000 21 -24.1227 2.00000 22 -24.0439 2.00000 23 -23.3084 2.00000 24 -23.2961 2.00000 25 -23.1476 2.00000 26 -23.1466 2.00000 27 -22.1605 2.00000 28 -22.1599 2.00000 29 -21.8601 2.00000 30 -21.8592 2.00000 31 -21.5722 2.00000 32 -21.5299 2.00000 33 -21.2643 2.00000 34 -21.2117 2.00000 35 -20.3539 2.00000 36 -20.3161 2.00000 37 -20.2946 2.00000 38 -20.2851 2.00000 39 -20.0700 2.00000 40 -20.0333 2.00000 41 -14.8141 2.00000 42 -14.6374 2.00000 43 -14.2098 2.00000 44 -14.1979 2.00000 45 -13.8635 2.00000 46 -13.7850 2.00000 47 -13.3243 2.00000 48 -13.2679 2.00000 49 -13.0845 2.00000 50 -13.0219 2.00000 51 -12.7833 2.00000 52 -12.7552 2.00000 53 -12.5781 2.00000 54 -12.5097 2.00000 55 -11.9799 2.00000 56 -11.9273 2.00000 57 -11.5959 2.00000 58 -11.5220 2.00000 59 -11.4854 2.00000 60 -11.2840 2.00000 61 -11.2571 2.00000 62 -11.2291 2.00000 63 -10.9789 2.00000 64 -10.8672 2.00000 65 -10.8197 2.00000 66 -10.7744 2.00000 67 -10.7300 2.00000 68 -10.6397 2.00000 69 -10.5707 2.00000 70 -10.4819 2.00000 71 -10.2922 2.00000 72 -10.2147 2.00000 73 -10.1062 2.00000 74 -10.0719 2.00000 75 -10.0361 2.00000 76 -9.9928 2.00000 77 -9.9692 2.00000 78 -9.9627 2.00000 79 -9.7713 2.00000 80 -9.7550 2.00000 81 -9.6876 2.00000 82 -9.5833 2.00000 83 -9.5560 2.00000 84 -9.4568 2.00000 85 -9.1249 2.00000 86 -8.8830 2.00000 87 -8.8081 2.00000 88 -8.7104 2.00000 89 -8.5709 2.00000 90 -8.5442 2.00000 91 -8.3931 2.00000 92 -8.3636 2.00000 93 -8.3156 2.00000 94 -8.2833 2.00000 95 -8.2061 2.00000 96 -8.1244 2.00000 97 -8.0956 2.00000 98 -8.0878 2.00000 99 -8.0551 2.00000 100 -8.0316 2.00000 101 -8.0088 2.00000 102 -7.9703 2.00000 103 -7.9335 2.00000 104 -7.8270 2.00000 105 -7.8092 2.00000 106 -7.7561 2.00000 107 -7.7399 2.00000 108 -7.7008 2.00000 109 -7.6506 2.00000 110 -7.5343 2.00000 111 -7.4980 2.00000 112 -7.4925 2.00000 113 -7.4523 2.00000 114 -7.4452 2.00000 115 -7.0724 2.00000 116 -7.0274 2.00000 117 -6.8254 2.00000 118 -6.8134 2.00000 119 -6.7309 2.00000 120 -6.7130 2.00000 121 -6.6790 2.00000 122 -6.6311 2.00000 123 -6.4174 2.00000 124 -6.4009 2.00000 125 -6.3424 2.00000 126 -6.3292 2.00000 127 -6.2830 2.00000 128 -6.2030 2.00000 129 -6.1786 2.00000 130 -6.1579 2.00000 131 -6.0901 2.00000 132 -6.0651 2.00000 133 -5.3913 2.00000 134 -5.3595 2.00000 135 -5.3011 2.00000 136 -5.2163 2.00000 137 -5.0082 2.00000 138 -4.9717 2.00000 139 -4.8299 2.00000 140 -4.7944 2.00000 141 -4.4973 2.00000 142 -4.4965 2.00000 143 -4.3662 2.00000 144 -4.3090 2.00000 145 -4.2703 2.00000 146 -4.2264 2.00000 147 -3.9406 2.00000 148 -3.9339 2.00000 149 -3.7820 2.00000 150 -3.7696 2.00000 151 -3.7008 2.00000 152 -3.6970 2.00000 153 -3.5147 2.00000 154 -3.4472 2.00000 155 -2.4399 2.00000 156 -2.4106 2.00000 157 -2.2177 2.00000 158 -2.1674 2.00000 159 -1.9481 2.00000 160 -1.9357 2.00000 161 -1.1627 0.00000 162 -0.4510 0.00000 163 0.3424 0.00000 164 0.4469 0.00000 165 0.7458 0.00000 166 1.1695 0.00000 167 1.5026 0.00000 168 1.6337 0.00000 169 1.8130 0.00000 170 1.8591 0.00000 171 2.1901 0.00000 172 2.3517 0.00000 173 2.4738 0.00000 174 2.4853 0.00000 175 2.5889 0.00000 176 2.7412 0.00000 177 2.7788 0.00000 178 2.9239 0.00000 179 3.0796 0.00000 180 3.0863 0.00000 181 3.1322 0.00000 182 3.1677 0.00000 183 3.3099 0.00000 184 3.3836 0.00000 185 3.3845 0.00000 186 3.4879 0.00000 187 3.5392 0.00000 188 3.6893 0.00000 189 3.7868 0.00000 190 3.8376 0.00000 191 3.9095 0.00000 192 4.0499 0.00000 193 4.1992 0.00000 194 4.2495 0.00000 195 4.3051 0.00000 196 4.3723 0.00000 197 4.4561 0.00000 198 4.5239 0.00000 199 4.6313 0.00000 200 4.6438 0.00000 201 4.8116 0.00000 202 4.8201 0.00000 203 4.8845 0.00000 204 4.9960 0.00000 205 5.0269 0.00000 206 5.1220 0.00000 207 5.1527 0.00000 208 5.2239 0.00000 209 5.2992 0.00000 210 5.4112 0.00000 211 5.4297 0.00000 212 5.4994 0.00000 213 5.5455 0.00000 214 5.5591 0.00000 215 5.6610 0.00000 216 5.6696 0.00000 217 5.7556 0.00000 218 5.7924 0.00000 219 5.8079 0.00000 220 5.8481 0.00000 221 5.9050 0.00000 222 5.9318 0.00000 223 6.0234 0.00000 224 6.0362 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.5150 2.00000 3 -26.3539 2.00000 4 -26.3539 2.00000 5 -25.6692 2.00000 6 -25.6692 2.00000 7 -25.5390 2.00000 8 -25.5390 2.00000 9 -25.2185 2.00000 10 -25.2185 2.00000 11 -25.0772 2.00000 12 -25.0772 2.00000 13 -24.6123 2.00000 14 -24.6123 2.00000 15 -24.4207 2.00000 16 -24.4207 2.00000 17 -24.3726 2.00000 18 -24.3726 2.00000 19 -24.3185 2.00000 20 -24.3185 2.00000 21 -24.0885 2.00000 22 -24.0885 2.00000 23 -23.3015 2.00000 24 -23.3015 2.00000 25 -23.1472 2.00000 26 -23.1472 2.00000 27 -22.1634 2.00000 28 -22.1634 2.00000 29 -21.8299 2.00000 30 -21.8299 2.00000 31 -21.5729 2.00000 32 -21.5729 2.00000 33 -21.2490 2.00000 34 -21.2490 2.00000 35 -20.3358 2.00000 36 -20.3358 2.00000 37 -20.2755 2.00000 38 -20.2755 2.00000 39 -20.0584 2.00000 40 -20.0584 2.00000 41 -14.6947 2.00000 42 -14.6947 2.00000 43 -14.2040 2.00000 44 -14.2040 2.00000 45 -13.6242 2.00000 46 -13.6242 2.00000 47 -13.4329 2.00000 48 -13.4329 2.00000 49 -12.9120 2.00000 50 -12.9120 2.00000 51 -12.8183 2.00000 52 -12.8183 2.00000 53 -12.6289 2.00000 54 -12.6289 2.00000 55 -11.9108 2.00000 56 -11.9108 2.00000 57 -11.6428 2.00000 58 -11.6428 2.00000 59 -11.4839 2.00000 60 -11.4839 2.00000 61 -11.2893 2.00000 62 -11.2893 2.00000 63 -10.9175 2.00000 64 -10.9175 2.00000 65 -10.7716 2.00000 66 -10.7716 2.00000 67 -10.7489 2.00000 68 -10.7489 2.00000 69 -10.5683 2.00000 70 -10.5683 2.00000 71 -10.2907 2.00000 72 -10.2907 2.00000 73 -10.0859 2.00000 74 -10.0859 2.00000 75 -10.0213 2.00000 76 -10.0213 2.00000 77 -9.8339 2.00000 78 -9.8339 2.00000 79 -9.7286 2.00000 80 -9.7286 2.00000 81 -9.7013 2.00000 82 -9.7013 2.00000 83 -9.5731 2.00000 84 -9.5731 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.6993 2.00000 88 -8.6993 2.00000 89 -8.5111 2.00000 90 -8.5111 2.00000 91 -8.4473 2.00000 92 -8.4473 2.00000 93 -8.3290 2.00000 94 -8.3290 2.00000 95 -8.1501 2.00000 96 -8.1501 2.00000 97 -8.0879 2.00000 98 -8.0879 2.00000 99 -8.0136 2.00000 100 -8.0136 2.00000 101 -7.9479 2.00000 102 -7.9479 2.00000 103 -7.8459 2.00000 104 -7.8459 2.00000 105 -7.7563 2.00000 106 -7.7563 2.00000 107 -7.7271 2.00000 108 -7.7271 2.00000 109 -7.5667 2.00000 110 -7.5667 2.00000 111 -7.4836 2.00000 112 -7.4836 2.00000 113 -7.4477 2.00000 114 -7.4477 2.00000 115 -7.0848 2.00000 116 -7.0848 2.00000 117 -6.8700 2.00000 118 -6.8700 2.00000 119 -6.7077 2.00000 120 -6.7077 2.00000 121 -6.6721 2.00000 122 -6.6721 2.00000 123 -6.4398 2.00000 124 -6.4398 2.00000 125 -6.3053 2.00000 126 -6.3053 2.00000 127 -6.2081 2.00000 128 -6.2081 2.00000 129 -6.1480 2.00000 130 -6.1480 2.00000 131 -6.0120 2.00000 132 -6.0120 2.00000 133 -5.3288 2.00000 134 -5.3288 2.00000 135 -5.2533 2.00000 136 -5.2533 2.00000 137 -5.0155 2.00000 138 -5.0155 2.00000 139 -4.7961 2.00000 140 -4.7961 2.00000 141 -4.4813 2.00000 142 -4.4813 2.00000 143 -4.3289 2.00000 144 -4.3289 2.00000 145 -4.2570 2.00000 146 -4.2570 2.00000 147 -3.9309 2.00000 148 -3.9309 2.00000 149 -3.7702 2.00000 150 -3.7702 2.00000 151 -3.7179 2.00000 152 -3.7179 2.00000 153 -3.4839 2.00000 154 -3.4839 2.00000 155 -2.4297 2.00000 156 -2.4297 2.00000 157 -2.1956 2.00000 158 -2.1956 2.00000 159 -1.9401 2.00000 160 -1.9401 2.00000 161 -1.0875 0.00000 162 -1.0875 0.00000 163 0.4073 0.00000 164 0.4073 0.00000 165 1.2302 0.00000 166 1.2302 0.00000 167 1.5763 0.00000 168 1.5763 0.00000 169 1.9036 0.00000 170 1.9036 0.00000 171 2.1654 0.00000 172 2.1654 0.00000 173 2.4837 0.00000 174 2.4837 0.00000 175 2.6596 0.00000 176 2.6596 0.00000 177 2.9143 0.00000 178 2.9143 0.00000 179 3.0133 0.00000 180 3.0133 0.00000 181 3.1124 0.00000 182 3.1124 0.00000 183 3.2365 0.00000 184 3.2365 0.00000 185 3.4237 0.00000 186 3.4237 0.00000 187 3.5988 0.00000 188 3.5988 0.00000 189 3.7416 0.00000 190 3.7416 0.00000 191 3.9322 0.00000 192 3.9322 0.00000 193 4.2881 0.00000 194 4.2881 0.00000 195 4.4045 0.00000 196 4.4045 0.00000 197 4.5017 0.00000 198 4.5017 0.00000 199 4.6172 0.00000 200 4.6172 0.00000 201 4.7805 0.00000 202 4.7805 0.00000 203 4.9456 0.00000 204 4.9456 0.00000 205 5.0083 0.00000 206 5.0083 0.00000 207 5.2037 0.00000 208 5.2037 0.00000 209 5.2321 0.00000 210 5.2321 0.00000 211 5.4579 0.00000 212 5.4579 0.00000 213 5.5367 0.00000 214 5.5367 0.00000 215 5.6280 0.00000 216 5.6280 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.8419 0.00000 220 5.8419 0.00000 221 5.9242 0.00000 222 5.9242 0.00000 223 5.9815 0.00000 224 5.9815 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5130 2.00000 2 -28.5127 2.00000 3 -26.3546 2.00000 4 -26.3523 2.00000 5 -25.6639 2.00000 6 -25.6495 2.00000 7 -25.5634 2.00000 8 -25.5537 2.00000 9 -25.2161 2.00000 10 -25.1966 2.00000 11 -25.0977 2.00000 12 -25.0908 2.00000 13 -24.6777 2.00000 14 -24.6733 2.00000 15 -24.4274 2.00000 16 -24.4206 2.00000 17 -24.4190 2.00000 18 -24.4149 2.00000 19 -24.1994 2.00000 20 -24.1971 2.00000 21 -24.0781 2.00000 22 -24.0754 2.00000 23 -23.3092 2.00000 24 -23.2948 2.00000 25 -23.1487 2.00000 26 -23.1464 2.00000 27 -22.1621 2.00000 28 -22.1585 2.00000 29 -21.8677 2.00000 30 -21.8567 2.00000 31 -21.5612 2.00000 32 -21.5278 2.00000 33 -21.2697 2.00000 34 -21.2143 2.00000 35 -20.3547 2.00000 36 -20.3201 2.00000 37 -20.2892 2.00000 38 -20.2859 2.00000 39 -20.0758 2.00000 40 -20.0273 2.00000 41 -14.7687 2.00000 42 -14.7183 2.00000 43 -14.2125 2.00000 44 -14.1955 2.00000 45 -13.7402 2.00000 46 -13.7197 2.00000 47 -13.4119 2.00000 48 -13.3575 2.00000 49 -13.0838 2.00000 50 -13.0442 2.00000 51 -12.8122 2.00000 52 -12.7466 2.00000 53 -12.5537 2.00000 54 -12.5496 2.00000 55 -11.8618 2.00000 56 -11.7742 2.00000 57 -11.6803 2.00000 58 -11.6525 2.00000 59 -11.4476 2.00000 60 -11.3248 2.00000 61 -11.2986 2.00000 62 -11.1397 2.00000 63 -10.9726 2.00000 64 -10.8867 2.00000 65 -10.8102 2.00000 66 -10.8022 2.00000 67 -10.7490 2.00000 68 -10.6593 2.00000 69 -10.5998 2.00000 70 -10.4405 2.00000 71 -10.2385 2.00000 72 -10.2209 2.00000 73 -10.0804 2.00000 74 -10.0777 2.00000 75 -10.0338 2.00000 76 -9.9871 2.00000 77 -9.9740 2.00000 78 -9.9385 2.00000 79 -9.7349 2.00000 80 -9.6830 2.00000 81 -9.6810 2.00000 82 -9.6772 2.00000 83 -9.5464 2.00000 84 -9.5317 2.00000 85 -9.0751 2.00000 86 -9.0223 2.00000 87 -8.7519 2.00000 88 -8.7374 2.00000 89 -8.6176 2.00000 90 -8.5547 2.00000 91 -8.3960 2.00000 92 -8.3700 2.00000 93 -8.2897 2.00000 94 -8.2823 2.00000 95 -8.1687 2.00000 96 -8.1654 2.00000 97 -8.1055 2.00000 98 -8.0955 2.00000 99 -8.0481 2.00000 100 -8.0435 2.00000 101 -7.9803 2.00000 102 -7.9688 2.00000 103 -7.8828 2.00000 104 -7.8443 2.00000 105 -7.7742 2.00000 106 -7.7520 2.00000 107 -7.6626 2.00000 108 -7.6545 2.00000 109 -7.5848 2.00000 110 -7.5645 2.00000 111 -7.5535 2.00000 112 -7.4691 2.00000 113 -7.4507 2.00000 114 -7.4041 2.00000 115 -7.1725 2.00000 116 -7.0288 2.00000 117 -6.9761 2.00000 118 -6.7590 2.00000 119 -6.7328 2.00000 120 -6.7172 2.00000 121 -6.6661 2.00000 122 -6.6401 2.00000 123 -6.4632 2.00000 124 -6.3807 2.00000 125 -6.3493 2.00000 126 -6.2775 2.00000 127 -6.2584 2.00000 128 -6.2204 2.00000 129 -6.1802 2.00000 130 -6.1654 2.00000 131 -6.0782 2.00000 132 -6.0687 2.00000 133 -5.4190 2.00000 134 -5.3352 2.00000 135 -5.2906 2.00000 136 -5.1926 2.00000 137 -5.0150 2.00000 138 -4.9477 2.00000 139 -4.8393 2.00000 140 -4.8291 2.00000 141 -4.5315 2.00000 142 -4.4222 2.00000 143 -4.3881 2.00000 144 -4.3288 2.00000 145 -4.2489 2.00000 146 -4.2311 2.00000 147 -3.9418 2.00000 148 -3.9260 2.00000 149 -3.8222 2.00000 150 -3.7420 2.00000 151 -3.7110 2.00000 152 -3.7104 2.00000 153 -3.4960 2.00000 154 -3.4449 2.00000 155 -2.4502 2.00000 156 -2.4095 2.00000 157 -2.2256 2.00000 158 -2.1541 2.00000 159 -1.9479 2.00000 160 -1.9316 2.00000 161 -0.8937 0.00000 162 -0.7498 0.00000 163 0.2173 0.00000 164 0.3141 0.00000 165 0.9311 0.00000 166 1.0829 0.00000 167 1.5385 0.00000 168 1.6901 0.00000 169 2.0559 0.00000 170 2.1003 0.00000 171 2.1517 0.00000 172 2.3007 0.00000 173 2.4817 0.00000 174 2.5634 0.00000 175 2.6593 0.00000 176 2.6779 0.00000 177 2.8386 0.00000 178 2.9320 0.00000 179 3.0015 0.00000 180 3.1225 0.00000 181 3.1386 0.00000 182 3.1775 0.00000 183 3.2470 0.00000 184 3.2717 0.00000 185 3.3441 0.00000 186 3.4429 0.00000 187 3.5882 0.00000 188 3.6225 0.00000 189 3.7141 0.00000 190 3.7201 0.00000 191 3.9060 0.00000 192 3.9347 0.00000 193 4.1713 0.00000 194 4.1790 0.00000 195 4.3361 0.00000 196 4.4054 0.00000 197 4.5044 0.00000 198 4.5095 0.00000 199 4.6718 0.00000 200 4.6997 0.00000 201 4.8051 0.00000 202 4.8574 0.00000 203 4.8611 0.00000 204 4.9853 0.00000 205 5.0055 0.00000 206 5.0129 0.00000 207 5.0628 0.00000 208 5.2000 0.00000 209 5.2606 0.00000 210 5.3579 0.00000 211 5.4188 0.00000 212 5.4982 0.00000 213 5.6060 0.00000 214 5.6137 0.00000 215 5.6619 0.00000 216 5.6638 0.00000 217 5.7033 0.00000 218 5.7324 0.00000 219 5.7741 0.00000 220 5.8474 0.00000 221 5.8779 0.00000 222 5.8825 0.00000 223 5.9454 0.00000 224 6.0164 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.000 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.009 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289012 Edisp (eV): -5.31576 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78818.76407 79220.94673-85735.97366 -392.37159 385.46057 323.25539 Hartree 83600.36926 83936.79882-77976.81875 -200.29266 187.92405 187.59501 E(xc) -1470.70922 -1470.06927 -1473.73911 -0.94141 1.03491 0.86758 Local ************************159348.04072 556.08952 -534.15703 -483.99740 n-local -842.91526 -835.53267 -856.89616 -2.88768 0.76986 1.13687 augment 207.24649 208.73100 219.93715 2.33377 -2.54074 -1.64552 Kinetic 6069.96592 6078.10873 6265.47391 38.38311 -38.00590 -28.20538 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72114 -6.47764 -5.85012 0.08411 -0.11254 -0.01193 ------------------------------------------------------------------------------------- Total 2.84174 0.86808 -3.08737 0.39717 0.37316 -1.00538 in kB 2.45300 0.74933 -2.66502 0.34284 0.32211 -0.86785 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.313E+01 0.167E+01 0.145E+03 -.254E+01 -.115E+01 -.146E+03 -.570E+00 -.544E+00 0.150E+01 -.400E-03 0.142E-04 0.109E-03 0.313E+01 0.167E+01 0.145E+03 -.254E+01 -.115E+01 -.146E+03 -.570E+00 -.544E+00 0.150E+01 -.400E-03 0.142E-04 0.109E-03 -.128E+00 0.373E+00 -.279E+03 -.101E+00 -.101E+01 0.278E+03 0.230E+00 0.660E+00 0.108E+01 -.196E-03 -.362E-03 0.184E-03 -.128E+00 0.373E+00 -.279E+03 -.101E+00 -.101E+01 0.278E+03 0.230E+00 0.660E+00 0.108E+01 -.196E-03 -.362E-03 0.184E-03 -.798E+01 -.574E+01 -.289E+03 0.677E+01 0.731E+01 0.283E+03 0.122E+01 -.159E+01 0.591E+01 -.192E-02 0.388E-03 0.119E-02 0.507E+01 0.183E+01 0.993E+03 -.629E+01 -.478E+01 -.999E+03 0.118E+01 0.290E+01 0.613E+01 0.852E-02 -.128E-02 0.208E-03 -.798E+01 -.574E+01 -.289E+03 0.677E+01 0.731E+01 0.283E+03 0.122E+01 -.159E+01 0.591E+01 -.192E-02 0.388E-03 0.119E-02 0.507E+01 0.183E+01 0.993E+03 -.629E+01 -.478E+01 -.999E+03 0.118E+01 0.290E+01 0.613E+01 0.852E-02 -.128E-02 0.208E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.126E-03 0.102E-02 0.167E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.230E-02 -.193E-02 0.882E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.126E-03 0.102E-02 0.167E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.230E-02 -.193E-02 0.882E-03 -.144E+02 -.881E+02 -.861E+03 0.163E+02 0.989E+02 0.891E+03 -.189E+01 -.107E+02 -.305E+02 0.158E-02 0.958E-03 0.127E-02 -.141E+02 0.234E+03 0.125E+04 0.170E+02 -.276E+03 -.128E+04 -.290E+01 0.422E+02 0.329E+02 -.117E-02 -.147E-02 -.164E-02 -.144E+02 -.881E+02 -.861E+03 0.163E+02 0.989E+02 0.891E+03 -.189E+01 -.107E+02 -.305E+02 0.158E-02 0.958E-03 0.127E-02 -.141E+02 0.234E+03 0.125E+04 0.170E+02 -.276E+03 -.128E+04 -.290E+01 0.422E+02 0.329E+02 -.117E-02 -.147E-02 -.164E-02 0.634E+01 -.203E+03 0.329E+02 -.835E+01 0.244E+03 -.636E+02 0.199E+01 -.410E+02 0.307E+02 0.840E-03 -.111E-04 0.104E-02 0.611E+02 0.982E+02 0.482E+03 -.661E+02 -.111E+03 -.453E+03 0.495E+01 0.133E+02 -.292E+02 -.534E-03 -.743E-03 -.360E-03 0.634E+01 -.203E+03 0.329E+02 -.835E+01 0.244E+03 -.636E+02 0.199E+01 -.410E+02 0.307E+02 0.840E-03 -.111E-04 0.104E-02 0.611E+02 0.982E+02 0.482E+03 -.661E+02 -.111E+03 -.453E+03 0.495E+01 0.133E+02 -.292E+02 -.534E-03 -.743E-03 -.360E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.226E+03 0.341E+02 0.267E+02 0.816E+01 -.658E-03 -.144E-02 0.174E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.198E+02 0.717E+01 0.537E-02 0.281E-02 -.963E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.171E+03 0.226E+03 0.341E+02 0.267E+02 0.816E+01 -.658E-03 -.144E-02 0.174E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.343E+02 -.198E+02 0.717E+01 0.537E-02 0.281E-02 -.963E-03 -.570E+01 -.165E+02 0.197E+03 -.904E+01 0.106E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.982E-03 -.104E-02 0.959E-03 0.166E+02 0.305E+02 0.596E+03 -.758E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.106E-02 0.356E-03 0.894E-03 -.570E+01 -.165E+02 0.197E+03 -.904E+01 0.106E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.982E-03 -.104E-02 0.959E-03 0.166E+02 0.305E+02 0.596E+03 -.758E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.106E-02 0.356E-03 0.894E-03 -.372E+02 0.400E+02 0.936E+02 0.729E+02 -.498E+02 -.740E+02 -.357E+02 0.982E+01 -.196E+02 -.210E-03 -.513E-03 0.614E-03 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.618E+02 -.721E+03 0.228E+02 -.715E+01 -.117E+02 0.766E-03 -.176E-02 -.247E-03 -.372E+02 0.400E+02 0.936E+02 0.729E+02 -.498E+02 -.740E+02 -.357E+02 0.982E+01 -.196E+02 -.210E-03 -.513E-03 0.614E-03 0.446E+02 -.546E+02 0.733E+03 -.674E+02 0.618E+02 -.721E+03 0.228E+02 -.715E+01 -.117E+02 0.766E-03 -.176E-02 -.247E-03 0.553E+02 -.294E+02 0.171E+03 -.761E+02 0.386E+02 -.140E+03 0.208E+02 -.919E+01 -.309E+02 -.522E-03 0.681E-03 -.825E-03 -.577E+02 -.949E+01 0.519E+03 0.439E+02 -.370E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.166E-02 0.162E-02 -.720E-03 0.553E+02 -.294E+02 0.171E+03 -.761E+02 0.386E+02 -.140E+03 0.208E+02 -.919E+01 -.309E+02 -.522E-03 0.681E-03 -.825E-03 -.577E+02 -.949E+01 0.519E+03 0.439E+02 -.370E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.166E-02 0.162E-02 -.720E-03 0.333E+01 -.709E+01 -.757E+03 -.212E+02 0.844E+01 0.785E+03 0.179E+02 -.133E+01 -.281E+02 0.239E-02 0.155E-02 0.131E-02 0.316E+02 0.733E+01 -.108E+04 -.521E+02 0.929E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.836E-03 -.144E-02 -.322E-03 0.333E+01 -.709E+01 -.757E+03 -.212E+02 0.844E+01 0.785E+03 0.179E+02 -.133E+01 -.281E+02 0.239E-02 0.155E-02 0.131E-02 0.316E+02 0.733E+01 -.108E+04 -.521E+02 0.929E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.836E-03 -.144E-02 -.322E-03 0.189E+01 0.464E+00 -.786E+03 0.147E+02 0.203E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 -.896E-03 0.440E-03 0.110E-02 -.327E+02 0.977E+01 -.108E+04 0.549E+02 0.754E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.105E-02 -.231E-03 -.800E-03 0.189E+01 0.464E+00 -.786E+03 0.147E+02 0.203E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 -.896E-03 0.440E-03 0.110E-02 -.327E+02 0.977E+01 -.108E+04 0.549E+02 0.754E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.105E-02 -.231E-03 -.800E-03 -.318E+02 -.312E+02 -.110E+04 0.583E+02 0.348E+02 0.107E+04 -.265E+02 -.363E+01 0.327E+02 -.764E-03 0.593E-03 -.186E-02 0.599E+01 -.922E+01 -.394E+03 -.469E+01 0.247E+02 0.419E+03 -.131E+01 -.155E+02 -.246E+02 0.501E-03 -.140E-02 0.247E-02 -.318E+02 -.312E+02 -.110E+04 0.583E+02 0.348E+02 0.107E+04 -.265E+02 -.363E+01 0.327E+02 -.764E-03 0.593E-03 -.186E-02 0.599E+01 -.922E+01 -.394E+03 -.469E+01 0.247E+02 0.419E+03 -.131E+01 -.155E+02 -.246E+02 0.501E-03 -.140E-02 0.247E-02 0.102E+02 -.530E+02 -.247E+02 -.119E+02 0.593E+02 0.298E+02 0.179E+01 -.635E+01 -.509E+01 -.134E-03 0.170E-04 0.160E-03 0.155E+01 0.122E+02 0.173E+03 0.171E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.447E+01 -.577E-03 0.786E-03 0.963E-03 0.102E+02 -.530E+02 -.247E+02 -.119E+02 0.593E+02 0.298E+02 0.179E+01 -.635E+01 -.509E+01 -.134E-03 0.170E-04 0.160E-03 0.155E+01 0.122E+02 0.173E+03 0.171E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.447E+01 -.577E-03 0.786E-03 0.963E-03 -.495E+02 0.309E+02 -.425E+01 0.557E+02 -.353E+02 0.757E+01 -.616E+01 0.443E+01 -.329E+01 0.125E-03 -.281E-03 0.196E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 0.244E-04 -.157E-03 0.703E-04 -.495E+02 0.309E+02 -.425E+01 0.557E+02 -.353E+02 0.757E+01 -.616E+01 0.443E+01 -.329E+01 0.125E-03 -.281E-03 0.196E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 0.244E-04 -.157E-03 0.703E-04 0.563E+02 0.508E+02 0.576E+02 -.623E+02 -.558E+02 -.606E+02 0.602E+01 0.500E+01 0.293E+01 0.400E-03 0.372E-03 0.268E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.287E+00 0.341E-03 -.117E-03 -.564E-04 0.563E+02 0.508E+02 0.576E+02 -.623E+02 -.558E+02 -.606E+02 0.602E+01 0.500E+01 0.293E+01 0.400E-03 0.372E-03 0.268E-03 -.346E+02 -.242E+02 0.114E+03 0.407E+02 0.280E+02 -.113E+03 -.605E+01 -.386E+01 -.287E+00 0.341E-03 -.117E-03 -.564E-04 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.655E+02 -.225E+02 0.291E+01 -.732E+01 0.567E+00 0.252E-03 -.492E-03 0.211E-03 -.910E+01 0.225E+02 0.190E+03 0.973E+01 -.280E+02 -.195E+03 -.614E+00 0.549E+01 0.475E+01 0.314E-03 -.119E-02 -.589E-03 0.255E+02 -.582E+02 0.220E+02 -.284E+02 0.655E+02 -.225E+02 0.291E+01 -.732E+01 0.567E+00 0.252E-03 -.492E-03 0.211E-03 -.910E+01 0.225E+02 0.190E+03 0.973E+01 -.280E+02 -.195E+03 -.614E+00 0.549E+01 0.475E+01 0.314E-03 -.119E-02 -.589E-03 -.682E+02 -.192E+02 0.735E+02 0.754E+02 0.206E+02 -.765E+02 -.725E+01 -.140E+01 0.304E+01 0.150E-03 0.470E-04 -.295E-03 0.894E+00 -.255E+01 0.161E+03 -.423E+01 0.309E+01 -.166E+03 0.336E+01 -.539E+00 0.468E+01 -.682E-03 0.406E-03 -.804E-03 -.682E+02 -.192E+02 0.735E+02 0.754E+02 0.206E+02 -.765E+02 -.725E+01 -.140E+01 0.304E+01 0.150E-03 0.470E-04 -.295E-03 0.894E+00 -.255E+01 0.161E+03 -.423E+01 0.309E+01 -.166E+03 0.336E+01 -.539E+00 0.468E+01 -.682E-03 0.406E-03 -.804E-03 0.295E+02 0.262E+02 0.824E+02 -.316E+02 -.300E+02 -.862E+02 0.214E+01 0.379E+01 0.383E+01 -.862E-04 0.362E-04 -.156E-03 -.601E+02 -.340E+02 0.114E+03 0.670E+02 0.380E+02 -.116E+03 -.686E+01 -.397E+01 0.162E+01 -.408E-03 0.185E-03 -.809E-04 0.295E+02 0.262E+02 0.824E+02 -.316E+02 -.300E+02 -.862E+02 0.214E+01 0.379E+01 0.383E+01 -.862E-04 0.362E-04 -.156E-03 -.601E+02 -.340E+02 0.114E+03 0.670E+02 0.380E+02 -.116E+03 -.686E+01 -.397E+01 0.162E+01 -.408E-03 0.185E-03 -.809E-04 0.264E+01 -.213E+02 -.409E+02 -.380E+01 0.256E+02 0.352E+02 0.116E+01 -.430E+01 0.565E+01 0.220E-03 0.138E-04 0.379E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.702E+02 0.146E+03 0.343E+00 0.722E+01 0.245E+01 0.349E-04 0.111E-03 0.384E-04 0.264E+01 -.213E+02 -.409E+02 -.380E+01 0.256E+02 0.352E+02 0.116E+01 -.430E+01 0.565E+01 0.220E-03 0.138E-04 0.379E-03 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.702E+02 0.146E+03 0.343E+00 0.722E+01 0.245E+01 0.349E-04 0.111E-03 0.384E-04 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.140E+01 0.334E-03 0.108E-03 0.168E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.214E-04 -.189E-03 0.166E-03 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.140E+01 0.334E-03 0.108E-03 0.168E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.214E-04 -.189E-03 0.166E-03 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 -.285E-03 -.139E-03 0.150E-03 0.526E+02 -.180E+02 -.147E+03 -.591E+02 0.204E+02 0.144E+03 0.652E+01 -.239E+01 0.314E+01 0.380E-03 -.507E-04 0.164E-03 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 -.285E-03 -.139E-03 0.150E-03 0.526E+02 -.180E+02 -.147E+03 -.591E+02 0.204E+02 0.144E+03 0.652E+01 -.239E+01 0.314E+01 0.380E-03 -.507E-04 0.164E-03 -.317E+01 -.141E+02 -.487E+02 0.428E+01 0.179E+02 0.435E+02 -.112E+01 -.382E+01 0.521E+01 -.358E-04 0.424E-03 -.142E-03 -.130E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.719E-01 0.746E+01 0.213E+01 0.218E-03 0.403E-03 0.317E-04 -.317E+01 -.141E+02 -.487E+02 0.428E+01 0.179E+02 0.435E+02 -.112E+01 -.382E+01 0.521E+01 -.358E-04 0.424E-03 -.142E-03 -.130E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.719E-01 0.746E+01 0.213E+01 0.218E-03 0.403E-03 0.317E-04 0.585E+02 -.565E+02 -.209E+03 -.645E+02 0.622E+02 0.211E+03 0.595E+01 -.565E+01 -.199E+01 -.140E-03 -.100E-03 -.132E-03 0.387E+02 0.108E+02 -.372E+01 -.453E+02 -.123E+02 -.340E+00 0.665E+01 0.158E+01 0.403E+01 0.169E-03 -.220E-04 0.317E-03 0.585E+02 -.565E+02 -.209E+03 -.645E+02 0.622E+02 0.211E+03 0.595E+01 -.565E+01 -.199E+01 -.140E-03 -.100E-03 -.132E-03 0.387E+02 0.108E+02 -.372E+01 -.453E+02 -.123E+02 -.340E+00 0.665E+01 0.158E+01 0.403E+01 0.169E-03 -.220E-04 0.317E-03 -.779E+01 0.530E+02 -.246E+03 0.856E+01 -.587E+02 0.253E+03 -.784E+00 0.572E+01 -.617E+01 0.301E-03 -.300E-03 -.259E-03 -.331E+02 0.223E+02 -.621E+01 0.395E+02 -.251E+02 0.232E+01 -.633E+01 0.272E+01 0.386E+01 0.200E-03 -.209E-03 0.376E-03 -.779E+01 0.530E+02 -.246E+03 0.856E+01 -.587E+02 0.253E+03 -.784E+00 0.572E+01 -.617E+01 0.301E-03 -.300E-03 -.259E-03 -.331E+02 0.223E+02 -.621E+01 0.395E+02 -.251E+02 0.232E+01 -.633E+01 0.272E+01 0.386E+01 0.200E-03 -.209E-03 0.376E-03 ----------------------------------------------------------------------------------------------- 0.644E+00 0.349E+02 0.150E+03 -.668E-12 0.583E-12 0.164E-11 -.691E+00 -.349E+02 -.150E+03 0.284E-01 -.704E-02 0.181E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21257 -0.12847 15.13983 0.025179 -0.002234 -0.012741 3.39267 4.82183 15.13983 0.025179 -0.002234 -0.012741 6.94042 9.13726 21.22329 -0.001736 0.013848 0.001253 3.33519 4.18696 21.22329 -0.001736 0.013848 0.001253 3.24108 8.19514 19.00790 0.017176 -0.020440 -0.004938 3.83157 1.51408 12.62605 -0.026817 -0.057268 0.008516 6.84631 3.24484 19.00790 0.017176 -0.020440 -0.004938 0.22633 6.46438 12.62605 -0.026817 -0.057268 0.008516 0.88192 2.45897 18.78746 0.000188 -0.029063 -0.004046 6.33667 7.40011 12.30717 0.044819 -0.011360 0.007206 4.48715 7.40927 18.78746 0.000188 -0.029063 -0.004046 2.73144 2.44981 12.30717 0.044819 -0.011360 0.007206 3.32448 8.74204 20.47914 -0.030790 0.000566 0.023407 3.91375 0.35530 11.77156 0.009258 0.025021 -0.001028 6.92972 3.79174 20.47914 -0.030790 0.000566 0.023407 0.30851 5.30559 11.77156 0.009258 0.025021 -0.001028 3.11212 9.34243 18.13897 -0.020277 0.000691 0.000195 3.58537 0.99278 14.09716 0.013444 0.031930 -0.004499 6.71736 4.39213 18.13897 -0.020277 0.000691 0.000195 -0.01987 5.94307 14.09716 0.013444 0.031930 -0.004499 2.07785 7.27644 18.95084 0.033531 0.040579 -0.001196 5.13452 2.27908 12.70285 -0.033515 0.002756 -0.009551 5.68308 2.32615 18.95084 0.033531 0.040579 -0.001196 1.52929 7.22938 12.70285 -0.033515 0.002756 -0.009551 1.13445 0.61249 16.57119 -0.012742 0.023091 0.013826 5.43862 8.79164 14.20904 0.004612 -0.014039 0.011545 4.73969 5.56279 16.57119 -0.012742 0.023091 0.013826 1.83339 3.84134 14.20904 0.004612 -0.014039 0.011545 1.85625 5.15439 16.63644 0.005034 0.042769 0.013057 4.90611 4.59879 13.88655 0.003043 0.023648 0.020239 5.46149 0.20409 16.63644 0.005034 0.042769 0.013057 1.30087 9.54909 13.88655 0.003043 0.023648 0.020239 0.53799 7.70885 15.88545 0.007714 -0.008568 -0.027010 6.71848 1.88393 14.64343 -0.021986 -0.005525 0.012303 4.14323 2.75856 15.88545 0.007714 -0.008568 -0.027010 3.11324 6.83423 14.64343 -0.021986 -0.005525 0.012303 1.26565 0.58739 20.65433 0.009635 0.012497 -0.008786 1.24343 7.88355 21.99289 0.011811 0.015263 0.001814 4.87088 5.53769 20.65433 0.009635 0.012497 -0.008786 4.84867 2.93325 21.99289 0.011811 0.015263 0.001814 1.76049 5.50338 20.76918 -0.006290 0.000725 0.017468 1.83743 2.91405 21.98325 -0.022943 0.022258 -0.009050 5.36573 0.55308 20.76918 -0.006290 0.000725 0.017468 5.44267 7.86435 21.98325 -0.022943 0.022258 -0.009050 3.43133 5.11725 23.15304 -0.000390 -0.005527 0.001712 3.30333 3.38319 19.39418 -0.015804 -0.003276 -0.003426 7.03657 0.16696 23.15304 -0.000390 -0.005527 0.001712 6.90857 8.33348 19.39418 -0.015804 -0.003276 -0.003426 0.93817 1.34471 17.18280 0.001000 -0.010797 -0.013281 5.76963 8.25605 13.37405 -0.006240 0.009845 -0.003387 4.54340 6.29500 17.18280 0.001000 -0.010797 -0.013281 2.16439 3.30575 13.37405 -0.006240 0.009845 -0.003387 1.85928 0.10112 16.97945 0.007816 -0.007667 0.005940 4.75206 9.44509 13.91367 0.003235 -0.004754 -0.009797 5.46451 5.05141 16.97945 0.007816 -0.007667 0.005940 1.14683 4.49479 13.91367 0.003235 -0.004754 -0.009797 1.14196 4.58606 16.29254 -0.014284 -0.017349 -0.008469 5.75705 5.12785 13.91920 -0.011948 -0.015644 -0.003665 4.74720 9.53636 16.29254 -0.014284 -0.017349 -0.008469 2.15181 0.17756 13.91920 -0.011948 -0.015644 -0.003665 1.47602 6.06404 16.55444 0.018873 -0.030137 0.001374 5.00458 3.83755 13.24283 0.009545 -0.001384 -0.005195 5.08125 1.11374 16.55444 0.018873 -0.030137 0.001374 1.39935 8.78785 13.24283 0.009545 -0.001384 -0.005195 1.43332 7.87650 15.50671 -0.012083 -0.003743 0.007345 6.11530 1.99268 13.80209 0.003538 -0.001125 0.002587 5.03856 2.92620 15.50671 -0.012083 -0.003743 0.007345 2.51007 6.94298 13.80209 0.003538 -0.001125 0.002587 0.18333 7.02697 15.17807 0.006894 0.010312 0.014538 0.33818 2.36658 14.43526 0.025139 0.010585 -0.003606 3.78857 2.07667 15.17807 0.006894 0.010312 0.014538 3.94342 7.31687 14.43526 0.025139 0.010585 -0.003606 1.11190 1.18525 19.85907 -0.011713 -0.011177 -0.001861 1.20693 6.94709 21.66138 0.003635 -0.017460 -0.009574 4.71714 6.13554 19.85907 -0.011713 -0.011177 -0.001861 4.81217 1.99680 21.66138 0.003635 -0.017460 -0.009574 2.08837 0.06136 20.45546 -0.011128 -0.002010 0.005833 2.08489 8.19887 21.55633 -0.005797 -0.003931 0.007833 5.69361 5.01166 20.45546 -0.011128 -0.002010 0.005833 5.69012 3.24858 21.55633 -0.005797 -0.003931 0.007833 0.94949 4.96061 20.54942 0.008287 -0.001118 -0.006488 0.98898 3.21722 21.56266 0.017558 -0.017289 0.005055 4.55473 0.01031 20.54942 0.008287 -0.001118 -0.006488 4.59422 8.16752 21.56266 0.017558 -0.017289 0.005055 1.92683 6.10230 19.95885 0.003214 -0.002814 -0.013661 1.84232 1.96485 21.69765 -0.008729 -0.007777 -0.001025 5.53206 1.15201 19.95885 0.003214 -0.002814 -0.013661 5.44756 6.91514 21.69765 -0.008729 -0.007777 -0.001025 2.73766 5.75092 23.40347 -0.012884 0.021913 -0.002335 2.48126 3.17724 18.88958 0.007084 0.003074 -0.000213 6.34290 0.80062 23.40347 -0.012884 0.021913 -0.002335 6.08649 8.12753 18.88958 0.007084 0.003074 -0.000213 -0.10757 -0.47984 23.87653 -0.012073 0.003476 -0.007618 0.48485 7.98791 18.90779 -0.001094 -0.001370 -0.006601 3.49767 4.47046 23.87653 -0.012073 0.003476 -0.007618 4.09008 3.03762 18.90779 -0.001094 -0.001370 -0.006601 ----------------------------------------------------------------------------------- total drift: -0.018199 0.002152 -0.001713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7856664801 eV energy without entropy= -504.7856664795 energy(sigma->0) = -504.78566648 d Force = 0.1810123E-03[ 0.101E-03, 0.261E-03] d Energy = 0.2153878E-03-0.344E-04 d Force =-0.4983041E+01[-0.498E+01,-0.498E+01] d Ewald =-0.4983041E+01 0.357E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3374114E-03 (-0.9099227E-02) number of electron 320.0000008 magnetization augmentation part 24.2919644 magnetization free energy = -0.499470248113E+03 energy without entropy= -0.499470248112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1754672E-03 (-0.2164368E-03) number of electron 320.0000008 magnetization augmentation part 24.2912993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 1.1071 free energy = -0.499470423580E+03 energy without entropy= -0.499470423579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1883466E-04 (-0.7753739E-05) number of electron 320.0000008 magnetization augmentation part 24.2917589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 1.0138 1.7212 free energy = -0.499470404745E+03 energy without entropy= -0.499470404745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1598197E-05 (-0.2804140E-05) number of electron 320.0000008 magnetization augmentation part 24.2917589 magnetization free energy = -0.499470403147E+03 energy without entropy= -0.499470403146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6387 2 -41.6387 3 -44.6093 4 -44.6093 5-100.0776 6 -96.0300 7-100.0776 8 -96.0300 9 -79.8412 10 -75.6975 11 -79.8412 12 -75.6975 13 -80.1764 14 -75.2985 15 -80.1764 16 -75.2985 17 -79.4090 18 -76.1722 19 -79.4090 20 -76.1722 21 -79.7669 22 -75.9369 23 -79.7669 24 -75.9369 25 -78.5499 26 -77.0846 27 -78.5499 28 -77.0846 29 -78.4220 30 -76.6442 31 -78.4220 32 -76.6442 33 -77.5490 34 -77.2912 35 -77.5490 36 -77.2912 37 -80.7487 38 -80.7436 39 -80.7487 40 -80.7436 41 -80.7041 42 -80.5687 43 -80.7041 44 -80.5687 45 -81.6539 46 -79.8975 47 -81.6539 48 -79.8975 49 -42.4864 50 -39.3709 51 -42.4864 52 -39.3709 53 -42.3230 54 -40.5092 55 -42.3230 56 -40.5092 57 -42.2933 58 -39.8319 59 -42.2933 60 -39.8319 61 -41.8767 62 -39.7591 63 -41.8767 64 -39.7591 65 -41.3731 66 -39.7095 67 -41.3731 68 -39.7095 69 -40.0107 70 -41.0198 71 -40.0107 72 -41.0198 73 -43.7493 74 -44.1918 75 -43.7493 76 -44.1918 77 -44.1112 78 -44.1289 79 -44.1112 80 -44.1289 81 -44.0279 82 -44.1008 83 -44.0279 84 -44.1008 85 -43.4546 86 -44.0419 87 -43.4546 88 -44.0419 89 -45.5101 90 -43.2875 91 -45.5101 92 -43.2875 93 -45.4776 94 -43.2406 95 -45.4776 96 -43.2406 E-fermi : -1.7147 XC(G=0): -4.2327 alpha+bet : -3.1374 Fermi energy: -1.7147316757 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5247 2.00000 2 -28.5067 2.00000 3 -26.3578 2.00000 4 -26.3485 2.00000 5 -25.7231 2.00000 6 -25.6273 2.00000 7 -25.5214 2.00000 8 -25.4423 2.00000 9 -25.4194 2.00000 10 -25.1882 2.00000 11 -25.0652 2.00000 12 -25.0193 2.00000 13 -24.6182 2.00000 14 -24.6111 2.00000 15 -24.4343 2.00000 16 -24.4122 2.00000 17 -24.3859 2.00000 18 -24.3657 2.00000 19 -24.3251 2.00000 20 -24.3132 2.00000 21 -24.1426 2.00000 22 -24.0387 2.00000 23 -23.3140 2.00000 24 -23.2895 2.00000 25 -23.1492 2.00000 26 -23.1470 2.00000 27 -22.1667 2.00000 28 -22.1662 2.00000 29 -21.8304 2.00000 30 -21.8225 2.00000 31 -21.6181 2.00000 32 -21.5344 2.00000 33 -21.3015 2.00000 34 -21.1911 2.00000 35 -20.3749 2.00000 36 -20.3152 2.00000 37 -20.2861 2.00000 38 -20.2553 2.00000 39 -20.0999 2.00000 40 -20.0228 2.00000 41 -14.8401 2.00000 42 -14.4435 2.00000 43 -14.2143 2.00000 44 -14.1915 2.00000 45 -13.8589 2.00000 46 -13.7334 2.00000 47 -13.4673 2.00000 48 -13.1389 2.00000 49 -12.9679 2.00000 50 -12.8458 2.00000 51 -12.8359 2.00000 52 -12.8070 2.00000 53 -12.6061 2.00000 54 -12.5727 2.00000 55 -12.0659 2.00000 56 -11.8534 2.00000 57 -11.7706 2.00000 58 -11.6330 2.00000 59 -11.5794 2.00000 60 -11.3386 2.00000 61 -11.3085 2.00000 62 -11.2202 2.00000 63 -11.0309 2.00000 64 -10.8534 2.00000 65 -10.8165 2.00000 66 -10.7189 2.00000 67 -10.6959 2.00000 68 -10.6921 2.00000 69 -10.5845 2.00000 70 -10.4730 2.00000 71 -10.4039 2.00000 72 -10.2324 2.00000 73 -10.1676 2.00000 74 -10.0530 2.00000 75 -10.0329 2.00000 76 -10.0165 2.00000 77 -9.9735 2.00000 78 -9.7785 2.00000 79 -9.7529 2.00000 80 -9.7478 2.00000 81 -9.7354 2.00000 82 -9.6113 2.00000 83 -9.6079 2.00000 84 -9.4842 2.00000 85 -9.1722 2.00000 86 -8.8775 2.00000 87 -8.7203 2.00000 88 -8.6882 2.00000 89 -8.5056 2.00000 90 -8.4865 2.00000 91 -8.4810 2.00000 92 -8.3558 2.00000 93 -8.3555 2.00000 94 -8.3186 2.00000 95 -8.2097 2.00000 96 -8.1570 2.00000 97 -8.0879 2.00000 98 -8.0835 2.00000 99 -7.9708 2.00000 100 -7.9675 2.00000 101 -7.9078 2.00000 102 -7.9027 2.00000 103 -7.8918 2.00000 104 -7.8396 2.00000 105 -7.8140 2.00000 106 -7.8102 2.00000 107 -7.7471 2.00000 108 -7.7370 2.00000 109 -7.7199 2.00000 110 -7.5257 2.00000 111 -7.5129 2.00000 112 -7.4754 2.00000 113 -7.4550 2.00000 114 -7.3148 2.00000 115 -7.1369 2.00000 116 -6.9365 2.00000 117 -6.8006 2.00000 118 -6.7767 2.00000 119 -6.7584 2.00000 120 -6.7121 2.00000 121 -6.7099 2.00000 122 -6.6781 2.00000 123 -6.4864 2.00000 124 -6.4859 2.00000 125 -6.3356 2.00000 126 -6.3208 2.00000 127 -6.2298 2.00000 128 -6.2275 2.00000 129 -6.1805 2.00000 130 -6.0468 2.00000 131 -6.0366 2.00000 132 -5.9756 2.00000 133 -5.3846 2.00000 134 -5.3181 2.00000 135 -5.3167 2.00000 136 -5.2060 2.00000 137 -5.0342 2.00000 138 -4.9709 2.00000 139 -4.8465 2.00000 140 -4.7606 2.00000 141 -4.5044 2.00000 142 -4.4809 2.00000 143 -4.4261 2.00000 144 -4.2818 2.00000 145 -4.2657 2.00000 146 -4.1519 2.00000 147 -3.9278 2.00000 148 -3.9026 2.00000 149 -3.8054 2.00000 150 -3.7986 2.00000 151 -3.6994 2.00000 152 -3.6764 2.00000 153 -3.5605 2.00000 154 -3.4245 2.00000 155 -2.4658 2.00000 156 -2.4036 2.00000 157 -2.2499 2.00000 158 -2.1470 2.00000 159 -1.9473 2.00000 160 -1.9212 2.00000 161 -1.5107 0.00000 162 -0.2946 0.00000 163 -0.0026 0.00000 164 0.3590 0.00000 165 1.0324 0.00000 166 1.2530 0.00000 167 1.5052 0.00000 168 1.8456 0.00000 169 1.9661 0.00000 170 1.9771 0.00000 171 1.9947 0.00000 172 2.2464 0.00000 173 2.4550 0.00000 174 2.5040 0.00000 175 2.6887 0.00000 176 2.7836 0.00000 177 2.8761 0.00000 178 2.9514 0.00000 179 2.9976 0.00000 180 3.0089 0.00000 181 3.0129 0.00000 182 3.1702 0.00000 183 3.1965 0.00000 184 3.2905 0.00000 185 3.3804 0.00000 186 3.4830 0.00000 187 3.5582 0.00000 188 3.7476 0.00000 189 3.7718 0.00000 190 3.7915 0.00000 191 3.8101 0.00000 192 3.9477 0.00000 193 4.1286 0.00000 194 4.1365 0.00000 195 4.1546 0.00000 196 4.2166 0.00000 197 4.2867 0.00000 198 4.4628 0.00000 199 4.5233 0.00000 200 4.6181 0.00000 201 4.7115 0.00000 202 4.9768 0.00000 203 4.9774 0.00000 204 5.0498 0.00000 205 5.1683 0.00000 206 5.2399 0.00000 207 5.2908 0.00000 208 5.2946 0.00000 209 5.3306 0.00000 210 5.3597 0.00000 211 5.4772 0.00000 212 5.5064 0.00000 213 5.5664 0.00000 214 5.5866 0.00000 215 5.6501 0.00000 216 5.6533 0.00000 217 5.7435 0.00000 218 5.7954 0.00000 219 5.8054 0.00000 220 5.8727 0.00000 221 5.8910 0.00000 222 5.9685 0.00000 223 5.9752 0.00000 224 6.0734 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5091 2.00000 3 -26.3551 2.00000 4 -26.3504 2.00000 5 -25.7044 2.00000 6 -25.6585 2.00000 7 -25.4988 2.00000 8 -25.4609 2.00000 9 -25.3721 2.00000 10 -25.2572 2.00000 11 -25.0583 2.00000 12 -25.0365 2.00000 13 -24.6746 2.00000 14 -24.6620 2.00000 15 -24.4311 2.00000 16 -24.4275 2.00000 17 -24.4174 2.00000 18 -24.4161 2.00000 19 -24.2136 2.00000 20 -24.1822 2.00000 21 -24.1201 2.00000 22 -24.0430 2.00000 23 -23.3091 2.00000 24 -23.2967 2.00000 25 -23.1486 2.00000 26 -23.1476 2.00000 27 -22.1636 2.00000 28 -22.1630 2.00000 29 -21.8581 2.00000 30 -21.8570 2.00000 31 -21.5736 2.00000 32 -21.5313 2.00000 33 -21.2657 2.00000 34 -21.2136 2.00000 35 -20.3560 2.00000 36 -20.3209 2.00000 37 -20.2916 2.00000 38 -20.2812 2.00000 39 -20.0744 2.00000 40 -20.0361 2.00000 41 -14.8136 2.00000 42 -14.6369 2.00000 43 -14.2090 2.00000 44 -14.1971 2.00000 45 -13.8642 2.00000 46 -13.7856 2.00000 47 -13.3254 2.00000 48 -13.2691 2.00000 49 -13.0858 2.00000 50 -13.0232 2.00000 51 -12.7843 2.00000 52 -12.7566 2.00000 53 -12.5795 2.00000 54 -12.5109 2.00000 55 -11.9799 2.00000 56 -11.9272 2.00000 57 -11.5965 2.00000 58 -11.5229 2.00000 59 -11.4862 2.00000 60 -11.2849 2.00000 61 -11.2576 2.00000 62 -11.2298 2.00000 63 -10.9789 2.00000 64 -10.8682 2.00000 65 -10.8182 2.00000 66 -10.7726 2.00000 67 -10.7313 2.00000 68 -10.6402 2.00000 69 -10.5712 2.00000 70 -10.4825 2.00000 71 -10.2933 2.00000 72 -10.2162 2.00000 73 -10.1061 2.00000 74 -10.0734 2.00000 75 -10.0369 2.00000 76 -9.9933 2.00000 77 -9.9699 2.00000 78 -9.9632 2.00000 79 -9.7721 2.00000 80 -9.7555 2.00000 81 -9.6880 2.00000 82 -9.5841 2.00000 83 -9.5557 2.00000 84 -9.4560 2.00000 85 -9.1244 2.00000 86 -8.8827 2.00000 87 -8.8086 2.00000 88 -8.7103 2.00000 89 -8.5712 2.00000 90 -8.5445 2.00000 91 -8.3932 2.00000 92 -8.3635 2.00000 93 -8.3161 2.00000 94 -8.2834 2.00000 95 -8.2061 2.00000 96 -8.1247 2.00000 97 -8.0961 2.00000 98 -8.0877 2.00000 99 -8.0554 2.00000 100 -8.0322 2.00000 101 -8.0092 2.00000 102 -7.9709 2.00000 103 -7.9335 2.00000 104 -7.8274 2.00000 105 -7.8097 2.00000 106 -7.7566 2.00000 107 -7.7402 2.00000 108 -7.7016 2.00000 109 -7.6512 2.00000 110 -7.5342 2.00000 111 -7.4990 2.00000 112 -7.4933 2.00000 113 -7.4526 2.00000 114 -7.4458 2.00000 115 -7.0717 2.00000 116 -7.0269 2.00000 117 -6.8259 2.00000 118 -6.8138 2.00000 119 -6.7319 2.00000 120 -6.7141 2.00000 121 -6.6802 2.00000 122 -6.6325 2.00000 123 -6.4179 2.00000 124 -6.4026 2.00000 125 -6.3428 2.00000 126 -6.3301 2.00000 127 -6.2833 2.00000 128 -6.2025 2.00000 129 -6.1783 2.00000 130 -6.1590 2.00000 131 -6.0901 2.00000 132 -6.0655 2.00000 133 -5.3919 2.00000 134 -5.3601 2.00000 135 -5.3012 2.00000 136 -5.2164 2.00000 137 -5.0094 2.00000 138 -4.9729 2.00000 139 -4.8301 2.00000 140 -4.7945 2.00000 141 -4.4975 2.00000 142 -4.4966 2.00000 143 -4.3668 2.00000 144 -4.3091 2.00000 145 -4.2704 2.00000 146 -4.2272 2.00000 147 -3.9407 2.00000 148 -3.9342 2.00000 149 -3.7826 2.00000 150 -3.7693 2.00000 151 -3.7003 2.00000 152 -3.6980 2.00000 153 -3.5160 2.00000 154 -3.4484 2.00000 155 -2.4366 2.00000 156 -2.4071 2.00000 157 -2.2205 2.00000 158 -2.1697 2.00000 159 -1.9479 2.00000 160 -1.9356 2.00000 161 -1.1632 0.00000 162 -0.4514 0.00000 163 0.3420 0.00000 164 0.4469 0.00000 165 0.7452 0.00000 166 1.1690 0.00000 167 1.5019 0.00000 168 1.6330 0.00000 169 1.8121 0.00000 170 1.8579 0.00000 171 2.1892 0.00000 172 2.3504 0.00000 173 2.4728 0.00000 174 2.4855 0.00000 175 2.5904 0.00000 176 2.7418 0.00000 177 2.7785 0.00000 178 2.9227 0.00000 179 3.0785 0.00000 180 3.0882 0.00000 181 3.1329 0.00000 182 3.1672 0.00000 183 3.3090 0.00000 184 3.3834 0.00000 185 3.3847 0.00000 186 3.4872 0.00000 187 3.5371 0.00000 188 3.6881 0.00000 189 3.7873 0.00000 190 3.8359 0.00000 191 3.9094 0.00000 192 4.0495 0.00000 193 4.1984 0.00000 194 4.2486 0.00000 195 4.3025 0.00000 196 4.3720 0.00000 197 4.4549 0.00000 198 4.5219 0.00000 199 4.6301 0.00000 200 4.6429 0.00000 201 4.8100 0.00000 202 4.8193 0.00000 203 4.8818 0.00000 204 4.9958 0.00000 205 5.0268 0.00000 206 5.1197 0.00000 207 5.1486 0.00000 208 5.2218 0.00000 209 5.2971 0.00000 210 5.4102 0.00000 211 5.4282 0.00000 212 5.4964 0.00000 213 5.5448 0.00000 214 5.5587 0.00000 215 5.6596 0.00000 216 5.6647 0.00000 217 5.7557 0.00000 218 5.7914 0.00000 219 5.8078 0.00000 220 5.8474 0.00000 221 5.9053 0.00000 222 5.9309 0.00000 223 6.0231 0.00000 224 6.0331 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.5158 2.00000 3 -26.3531 2.00000 4 -26.3531 2.00000 5 -25.6698 2.00000 6 -25.6698 2.00000 7 -25.5401 2.00000 8 -25.5401 2.00000 9 -25.2195 2.00000 10 -25.2195 2.00000 11 -25.0792 2.00000 12 -25.0792 2.00000 13 -24.6131 2.00000 14 -24.6131 2.00000 15 -24.4233 2.00000 16 -24.4233 2.00000 17 -24.3752 2.00000 18 -24.3752 2.00000 19 -24.3200 2.00000 20 -24.3200 2.00000 21 -24.0860 2.00000 22 -24.0860 2.00000 23 -23.3022 2.00000 24 -23.3022 2.00000 25 -23.1482 2.00000 26 -23.1482 2.00000 27 -22.1665 2.00000 28 -22.1665 2.00000 29 -21.8278 2.00000 30 -21.8278 2.00000 31 -21.5741 2.00000 32 -21.5741 2.00000 33 -21.2506 2.00000 34 -21.2506 2.00000 35 -20.3410 2.00000 36 -20.3410 2.00000 37 -20.2701 2.00000 38 -20.2701 2.00000 39 -20.0624 2.00000 40 -20.0624 2.00000 41 -14.6941 2.00000 42 -14.6941 2.00000 43 -14.2032 2.00000 44 -14.2032 2.00000 45 -13.6249 2.00000 46 -13.6249 2.00000 47 -13.4340 2.00000 48 -13.4340 2.00000 49 -12.9127 2.00000 50 -12.9127 2.00000 51 -12.8203 2.00000 52 -12.8203 2.00000 53 -12.6303 2.00000 54 -12.6303 2.00000 55 -11.9109 2.00000 56 -11.9109 2.00000 57 -11.6437 2.00000 58 -11.6437 2.00000 59 -11.4842 2.00000 60 -11.4842 2.00000 61 -11.2899 2.00000 62 -11.2899 2.00000 63 -10.9176 2.00000 64 -10.9176 2.00000 65 -10.7721 2.00000 66 -10.7721 2.00000 67 -10.7484 2.00000 68 -10.7484 2.00000 69 -10.5687 2.00000 70 -10.5687 2.00000 71 -10.2923 2.00000 72 -10.2923 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -10.0212 2.00000 76 -10.0212 2.00000 77 -9.8347 2.00000 78 -9.8347 2.00000 79 -9.7292 2.00000 80 -9.7292 2.00000 81 -9.7026 2.00000 82 -9.7026 2.00000 83 -9.5725 2.00000 84 -9.5725 2.00000 85 -8.9932 2.00000 86 -8.9932 2.00000 87 -8.6999 2.00000 88 -8.6999 2.00000 89 -8.5110 2.00000 90 -8.5110 2.00000 91 -8.4475 2.00000 92 -8.4475 2.00000 93 -8.3292 2.00000 94 -8.3292 2.00000 95 -8.1502 2.00000 96 -8.1502 2.00000 97 -8.0880 2.00000 98 -8.0880 2.00000 99 -8.0142 2.00000 100 -8.0142 2.00000 101 -7.9484 2.00000 102 -7.9484 2.00000 103 -7.8465 2.00000 104 -7.8465 2.00000 105 -7.7564 2.00000 106 -7.7564 2.00000 107 -7.7276 2.00000 108 -7.7276 2.00000 109 -7.5667 2.00000 110 -7.5667 2.00000 111 -7.4849 2.00000 112 -7.4849 2.00000 113 -7.4479 2.00000 114 -7.4479 2.00000 115 -7.0839 2.00000 116 -7.0839 2.00000 117 -6.8708 2.00000 118 -6.8708 2.00000 119 -6.7089 2.00000 120 -6.7089 2.00000 121 -6.6728 2.00000 122 -6.6728 2.00000 123 -6.4403 2.00000 124 -6.4403 2.00000 125 -6.3061 2.00000 126 -6.3061 2.00000 127 -6.2077 2.00000 128 -6.2077 2.00000 129 -6.1492 2.00000 130 -6.1492 2.00000 131 -6.0125 2.00000 132 -6.0125 2.00000 133 -5.3290 2.00000 134 -5.3290 2.00000 135 -5.2536 2.00000 136 -5.2536 2.00000 137 -5.0168 2.00000 138 -5.0168 2.00000 139 -4.7965 2.00000 140 -4.7965 2.00000 141 -4.4815 2.00000 142 -4.4815 2.00000 143 -4.3291 2.00000 144 -4.3291 2.00000 145 -4.2578 2.00000 146 -4.2578 2.00000 147 -3.9309 2.00000 148 -3.9309 2.00000 149 -3.7705 2.00000 150 -3.7705 2.00000 151 -3.7178 2.00000 152 -3.7178 2.00000 153 -3.4852 2.00000 154 -3.4852 2.00000 155 -2.4263 2.00000 156 -2.4263 2.00000 157 -2.1981 2.00000 158 -2.1981 2.00000 159 -1.9400 2.00000 160 -1.9400 2.00000 161 -1.0879 0.00000 162 -1.0879 0.00000 163 0.4069 0.00000 164 0.4069 0.00000 165 1.2298 0.00000 166 1.2298 0.00000 167 1.5752 0.00000 168 1.5752 0.00000 169 1.9036 0.00000 170 1.9036 0.00000 171 2.1645 0.00000 172 2.1645 0.00000 173 2.4829 0.00000 174 2.4829 0.00000 175 2.6586 0.00000 176 2.6586 0.00000 177 2.9140 0.00000 178 2.9140 0.00000 179 3.0148 0.00000 180 3.0148 0.00000 181 3.1122 0.00000 182 3.1122 0.00000 183 3.2364 0.00000 184 3.2364 0.00000 185 3.4229 0.00000 186 3.4229 0.00000 187 3.5980 0.00000 188 3.5980 0.00000 189 3.7396 0.00000 190 3.7396 0.00000 191 3.9315 0.00000 192 3.9315 0.00000 193 4.2872 0.00000 194 4.2872 0.00000 195 4.4014 0.00000 196 4.4014 0.00000 197 4.4998 0.00000 198 4.4998 0.00000 199 4.6166 0.00000 200 4.6166 0.00000 201 4.7803 0.00000 202 4.7803 0.00000 203 4.9454 0.00000 204 4.9454 0.00000 205 5.0046 0.00000 206 5.0046 0.00000 207 5.2031 0.00000 208 5.2031 0.00000 209 5.2318 0.00000 210 5.2318 0.00000 211 5.4567 0.00000 212 5.4567 0.00000 213 5.5349 0.00000 214 5.5349 0.00000 215 5.6274 0.00000 216 5.6274 0.00000 217 5.7059 0.00000 218 5.7059 0.00000 219 5.8412 0.00000 220 5.8412 0.00000 221 5.9233 0.00000 222 5.9233 0.00000 223 5.9812 0.00000 224 5.9812 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5134 2.00000 3 -26.3538 2.00000 4 -26.3515 2.00000 5 -25.6643 2.00000 6 -25.6503 2.00000 7 -25.5645 2.00000 8 -25.5551 2.00000 9 -25.2168 2.00000 10 -25.1979 2.00000 11 -25.0994 2.00000 12 -25.0930 2.00000 13 -24.6800 2.00000 14 -24.6753 2.00000 15 -24.4276 2.00000 16 -24.4231 2.00000 17 -24.4215 2.00000 18 -24.4150 2.00000 19 -24.2011 2.00000 20 -24.1987 2.00000 21 -24.0765 2.00000 22 -24.0743 2.00000 23 -23.3098 2.00000 24 -23.2954 2.00000 25 -23.1497 2.00000 26 -23.1474 2.00000 27 -22.1652 2.00000 28 -22.1615 2.00000 29 -21.8657 2.00000 30 -21.8546 2.00000 31 -21.5622 2.00000 32 -21.5294 2.00000 33 -21.2709 2.00000 34 -21.2164 2.00000 35 -20.3566 2.00000 36 -20.3240 2.00000 37 -20.2850 2.00000 38 -20.2839 2.00000 39 -20.0804 2.00000 40 -20.0300 2.00000 41 -14.7677 2.00000 42 -14.7183 2.00000 43 -14.2116 2.00000 44 -14.1947 2.00000 45 -13.7404 2.00000 46 -13.7207 2.00000 47 -13.4125 2.00000 48 -13.3588 2.00000 49 -13.0852 2.00000 50 -13.0454 2.00000 51 -12.8134 2.00000 52 -12.7479 2.00000 53 -12.5546 2.00000 54 -12.5510 2.00000 55 -11.8619 2.00000 56 -11.7745 2.00000 57 -11.6813 2.00000 58 -11.6530 2.00000 59 -11.4479 2.00000 60 -11.3255 2.00000 61 -11.2996 2.00000 62 -11.1403 2.00000 63 -10.9729 2.00000 64 -10.8860 2.00000 65 -10.8097 2.00000 66 -10.8021 2.00000 67 -10.7491 2.00000 68 -10.6598 2.00000 69 -10.6006 2.00000 70 -10.4406 2.00000 71 -10.2402 2.00000 72 -10.2218 2.00000 73 -10.0814 2.00000 74 -10.0781 2.00000 75 -10.0344 2.00000 76 -9.9875 2.00000 77 -9.9746 2.00000 78 -9.9392 2.00000 79 -9.7364 2.00000 80 -9.6833 2.00000 81 -9.6821 2.00000 82 -9.6777 2.00000 83 -9.5460 2.00000 84 -9.5304 2.00000 85 -9.0745 2.00000 86 -9.0216 2.00000 87 -8.7519 2.00000 88 -8.7384 2.00000 89 -8.6179 2.00000 90 -8.5548 2.00000 91 -8.3961 2.00000 92 -8.3699 2.00000 93 -8.2903 2.00000 94 -8.2821 2.00000 95 -8.1685 2.00000 96 -8.1659 2.00000 97 -8.1058 2.00000 98 -8.0962 2.00000 99 -8.0478 2.00000 100 -8.0441 2.00000 101 -7.9812 2.00000 102 -7.9693 2.00000 103 -7.8832 2.00000 104 -7.8450 2.00000 105 -7.7743 2.00000 106 -7.7526 2.00000 107 -7.6630 2.00000 108 -7.6551 2.00000 109 -7.5851 2.00000 110 -7.5658 2.00000 111 -7.5534 2.00000 112 -7.4697 2.00000 113 -7.4514 2.00000 114 -7.4040 2.00000 115 -7.1719 2.00000 116 -7.0280 2.00000 117 -6.9765 2.00000 118 -6.7601 2.00000 119 -6.7338 2.00000 120 -6.7180 2.00000 121 -6.6670 2.00000 122 -6.6414 2.00000 123 -6.4635 2.00000 124 -6.3815 2.00000 125 -6.3501 2.00000 126 -6.2782 2.00000 127 -6.2595 2.00000 128 -6.2205 2.00000 129 -6.1800 2.00000 130 -6.1661 2.00000 131 -6.0787 2.00000 132 -6.0687 2.00000 133 -5.4197 2.00000 134 -5.3355 2.00000 135 -5.2904 2.00000 136 -5.1929 2.00000 137 -5.0160 2.00000 138 -4.9493 2.00000 139 -4.8394 2.00000 140 -4.8293 2.00000 141 -4.5316 2.00000 142 -4.4226 2.00000 143 -4.3884 2.00000 144 -4.3288 2.00000 145 -4.2497 2.00000 146 -4.2315 2.00000 147 -3.9422 2.00000 148 -3.9262 2.00000 149 -3.8230 2.00000 150 -3.7422 2.00000 151 -3.7108 2.00000 152 -3.7100 2.00000 153 -3.4975 2.00000 154 -3.4462 2.00000 155 -2.4467 2.00000 156 -2.4066 2.00000 157 -2.2284 2.00000 158 -2.1560 2.00000 159 -1.9479 2.00000 160 -1.9315 2.00000 161 -0.8940 0.00000 162 -0.7503 0.00000 163 0.2171 0.00000 164 0.3135 0.00000 165 0.9308 0.00000 166 1.0819 0.00000 167 1.5375 0.00000 168 1.6893 0.00000 169 2.0566 0.00000 170 2.0999 0.00000 171 2.1509 0.00000 172 2.2996 0.00000 173 2.4796 0.00000 174 2.5635 0.00000 175 2.6597 0.00000 176 2.6766 0.00000 177 2.8381 0.00000 178 2.9319 0.00000 179 3.0018 0.00000 180 3.1232 0.00000 181 3.1411 0.00000 182 3.1759 0.00000 183 3.2491 0.00000 184 3.2700 0.00000 185 3.3438 0.00000 186 3.4425 0.00000 187 3.5879 0.00000 188 3.6217 0.00000 189 3.7129 0.00000 190 3.7195 0.00000 191 3.9059 0.00000 192 3.9335 0.00000 193 4.1700 0.00000 194 4.1783 0.00000 195 4.3353 0.00000 196 4.4049 0.00000 197 4.5027 0.00000 198 4.5088 0.00000 199 4.6700 0.00000 200 4.6993 0.00000 201 4.8032 0.00000 202 4.8528 0.00000 203 4.8588 0.00000 204 4.9815 0.00000 205 5.0055 0.00000 206 5.0118 0.00000 207 5.0617 0.00000 208 5.1979 0.00000 209 5.2590 0.00000 210 5.3538 0.00000 211 5.4185 0.00000 212 5.4969 0.00000 213 5.6027 0.00000 214 5.6113 0.00000 215 5.6584 0.00000 216 5.6630 0.00000 217 5.7001 0.00000 218 5.7321 0.00000 219 5.7739 0.00000 220 5.8467 0.00000 221 5.8768 0.00000 222 5.8813 0.00000 223 5.9444 0.00000 224 6.0153 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289022 Edisp (eV): -5.31593 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78822.05351 79224.92326-85738.75958 -393.06209 385.76089 322.98441 Hartree 83603.94666 83940.36565-77979.69103 -200.63549 188.03402 187.53797 E(xc) -1470.73040 -1470.08882 -1473.75744 -0.94258 1.03428 0.86712 Local ************************159353.72942 557.03320 -534.57238 -483.67285 n-local -842.96466 -835.53386 -856.91144 -2.88902 0.80189 1.12158 augment 207.26162 208.73828 219.94267 2.34035 -2.53816 -1.64553 Kinetic 6070.20532 6078.14220 6265.50506 38.48048 -38.01984 -28.17919 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72201 -6.47949 -5.85079 0.08357 -0.11231 -0.01217 ------------------------------------------------------------------------------------- Total 2.94864 0.94539 -3.05449 0.40841 0.38838 -0.99866 in kB 2.54527 0.81606 -2.63664 0.35254 0.33525 -0.86205 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.316E+01 0.167E+01 0.145E+03 -.257E+01 -.115E+01 -.146E+03 -.578E+00 -.543E+00 0.150E+01 -.296E-03 -.102E-03 0.466E-03 0.316E+01 0.167E+01 0.145E+03 -.257E+01 -.115E+01 -.146E+03 -.578E+00 -.543E+00 0.150E+01 -.296E-03 -.102E-03 0.466E-03 -.128E+00 0.388E+00 -.279E+03 -.992E-01 -.102E+01 0.278E+03 0.230E+00 0.659E+00 0.108E+01 -.246E-03 -.910E-04 -.324E-03 -.128E+00 0.388E+00 -.279E+03 -.992E-01 -.102E+01 0.278E+03 0.230E+00 0.659E+00 0.108E+01 -.246E-03 -.910E-04 -.324E-03 -.835E+01 -.596E+01 -.289E+03 0.711E+01 0.752E+01 0.283E+03 0.125E+01 -.155E+01 0.591E+01 0.313E-03 -.137E-02 -.347E-03 0.511E+01 0.191E+01 0.993E+03 -.632E+01 -.484E+01 -.999E+03 0.120E+01 0.294E+01 0.616E+01 0.252E-02 -.491E-02 0.387E-03 -.835E+01 -.596E+01 -.289E+03 0.711E+01 0.752E+01 0.283E+03 0.125E+01 -.155E+01 0.591E+01 0.313E-03 -.137E-02 -.347E-03 0.511E+01 0.191E+01 0.993E+03 -.632E+01 -.484E+01 -.999E+03 0.120E+01 0.294E+01 0.616E+01 0.252E-02 -.491E-02 0.387E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.120E-02 0.410E-04 0.166E-03 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.320E-02 -.433E-02 0.217E-02 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.120E-02 0.410E-04 0.166E-03 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.335E+02 -.255E+02 0.187E+02 0.320E-02 -.433E-02 0.217E-02 -.144E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.187E+01 -.107E+02 -.305E+02 0.174E-02 -.149E-03 -.736E-03 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.292E+01 0.422E+02 0.330E+02 -.203E-02 -.524E-03 -.180E-03 -.144E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.187E+01 -.107E+02 -.305E+02 0.174E-02 -.149E-03 -.736E-03 -.142E+02 0.234E+03 0.125E+04 0.171E+02 -.276E+03 -.129E+04 -.292E+01 0.422E+02 0.330E+02 -.203E-02 -.524E-03 -.180E-03 0.627E+01 -.203E+03 0.329E+02 -.830E+01 0.244E+03 -.635E+02 0.202E+01 -.410E+02 0.307E+02 0.648E-03 -.107E-02 0.561E-03 0.612E+02 0.983E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.133E+02 -.293E+02 -.945E-03 -.472E-03 -.133E-02 0.627E+01 -.203E+03 0.329E+02 -.830E+01 0.244E+03 -.635E+02 0.202E+01 -.410E+02 0.307E+02 0.648E-03 -.107E-02 0.561E-03 0.612E+02 0.983E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.133E+02 -.293E+02 -.945E-03 -.472E-03 -.133E-02 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.172E+03 0.226E+03 0.341E+02 0.267E+02 0.816E+01 0.115E-02 -.108E-02 0.603E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 -.360E-02 -.214E-02 0.350E-03 0.174E+03 0.145E+03 -.235E+03 -.208E+03 -.172E+03 0.226E+03 0.341E+02 0.267E+02 0.816E+01 0.115E-02 -.108E-02 0.603E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 -.360E-02 -.214E-02 0.350E-03 -.578E+01 -.164E+02 0.197E+03 -.892E+01 0.105E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.964E-03 -.526E-03 0.112E-02 0.166E+02 0.305E+02 0.596E+03 -.766E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.746E-03 0.958E-03 0.150E-02 -.578E+01 -.164E+02 0.197E+03 -.892E+01 0.105E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.964E-03 -.526E-03 0.112E-02 0.166E+02 0.305E+02 0.596E+03 -.766E+01 -.419E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.746E-03 0.958E-03 0.150E-02 -.372E+02 0.402E+02 0.936E+02 0.728E+02 -.500E+02 -.739E+02 -.356E+02 0.985E+01 -.196E+02 0.284E-03 0.168E-03 0.666E-03 0.447E+02 -.545E+02 0.733E+03 -.675E+02 0.617E+02 -.721E+03 0.229E+02 -.715E+01 -.116E+02 -.559E-04 -.339E-03 0.821E-03 -.372E+02 0.402E+02 0.936E+02 0.728E+02 -.500E+02 -.739E+02 -.356E+02 0.985E+01 -.196E+02 0.284E-03 0.168E-03 0.666E-03 0.447E+02 -.545E+02 0.733E+03 -.675E+02 0.617E+02 -.721E+03 0.229E+02 -.715E+01 -.116E+02 -.559E-04 -.339E-03 0.821E-03 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.920E+01 -.309E+02 -.157E-02 0.129E-03 0.131E-02 -.577E+02 -.954E+01 0.519E+03 0.440E+02 -.364E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.357E-03 0.637E-03 0.145E-02 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.920E+01 -.309E+02 -.157E-02 0.129E-03 0.131E-02 -.577E+02 -.954E+01 0.519E+03 0.440E+02 -.364E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.357E-03 0.637E-03 0.145E-02 0.334E+01 -.712E+01 -.757E+03 -.212E+02 0.845E+01 0.785E+03 0.179E+02 -.131E+01 -.280E+02 0.639E-03 0.940E-03 0.804E-04 0.317E+02 0.738E+01 -.108E+04 -.522E+02 0.922E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.615E-03 -.102E-02 -.106E-02 0.334E+01 -.712E+01 -.757E+03 -.212E+02 0.845E+01 0.785E+03 0.179E+02 -.131E+01 -.280E+02 0.639E-03 0.940E-03 0.804E-04 0.317E+02 0.738E+01 -.108E+04 -.522E+02 0.922E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.615E-03 -.102E-02 -.106E-02 0.190E+01 0.412E+00 -.786E+03 0.147E+02 0.209E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 0.662E-03 -.523E-03 -.196E-04 -.327E+02 0.982E+01 -.108E+04 0.549E+02 0.747E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.690E-03 0.223E-03 -.131E-02 0.190E+01 0.412E+00 -.786E+03 0.147E+02 0.209E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 0.662E-03 -.523E-03 -.196E-04 -.327E+02 0.982E+01 -.108E+04 0.549E+02 0.747E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.690E-03 0.223E-03 -.131E-02 -.319E+02 -.311E+02 -.110E+04 0.583E+02 0.347E+02 0.107E+04 -.265E+02 -.360E+01 0.327E+02 -.594E-03 0.500E-03 -.190E-02 0.595E+01 -.917E+01 -.394E+03 -.462E+01 0.246E+02 0.419E+03 -.133E+01 -.155E+02 -.246E+02 -.413E-03 -.293E-03 0.637E-03 -.319E+02 -.311E+02 -.110E+04 0.583E+02 0.347E+02 0.107E+04 -.265E+02 -.360E+01 0.327E+02 -.594E-03 0.500E-03 -.190E-02 0.595E+01 -.917E+01 -.394E+03 -.462E+01 0.246E+02 0.419E+03 -.133E+01 -.155E+02 -.246E+02 -.413E-03 -.293E-03 0.637E-03 0.102E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.299E+02 0.179E+01 -.636E+01 -.510E+01 -.139E-03 0.148E-03 0.298E-03 0.156E+01 0.122E+02 0.173E+03 0.169E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.438E-03 0.597E-03 0.836E-03 0.102E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.299E+02 0.179E+01 -.636E+01 -.510E+01 -.139E-03 0.148E-03 0.298E-03 0.156E+01 0.122E+02 0.173E+03 0.169E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.438E-03 0.597E-03 0.836E-03 -.495E+02 0.308E+02 -.422E+01 0.557E+02 -.352E+02 0.753E+01 -.616E+01 0.443E+01 -.328E+01 -.530E-04 -.693E-04 0.125E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.119E-03 0.314E-04 0.334E-04 -.495E+02 0.308E+02 -.422E+01 0.557E+02 -.352E+02 0.753E+01 -.616E+01 0.443E+01 -.328E+01 -.530E-04 -.693E-04 0.125E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.222E+01 -.119E-03 0.314E-04 0.334E-04 0.562E+02 0.508E+02 0.577E+02 -.622E+02 -.558E+02 -.606E+02 0.600E+01 0.499E+01 0.292E+01 0.336E-03 0.320E-03 0.195E-03 -.347E+02 -.242E+02 0.114E+03 0.408E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.286E+00 0.380E-03 0.787E-04 -.208E-04 0.562E+02 0.508E+02 0.577E+02 -.622E+02 -.558E+02 -.606E+02 0.600E+01 0.499E+01 0.292E+01 0.336E-03 0.320E-03 0.195E-03 -.347E+02 -.242E+02 0.114E+03 0.408E+02 0.281E+02 -.113E+03 -.606E+01 -.387E+01 -.286E+00 0.380E-03 0.787E-04 -.208E-04 0.256E+02 -.583E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.292E+01 -.734E+01 0.569E+00 0.179E-03 -.225E-03 0.192E-03 -.912E+01 0.225E+02 0.190E+03 0.975E+01 -.279E+02 -.195E+03 -.614E+00 0.549E+01 0.475E+01 0.938E-04 0.128E-03 0.140E-03 0.256E+02 -.583E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.292E+01 -.734E+01 0.569E+00 0.179E-03 -.225E-03 0.192E-03 -.912E+01 0.225E+02 0.190E+03 0.975E+01 -.279E+02 -.195E+03 -.614E+00 0.549E+01 0.475E+01 0.938E-04 0.128E-03 0.140E-03 -.682E+02 -.192E+02 0.734E+02 0.755E+02 0.206E+02 -.765E+02 -.726E+01 -.139E+01 0.304E+01 -.117E-03 -.154E-04 0.176E-03 0.885E+00 -.259E+01 0.161E+03 -.423E+01 0.313E+01 -.166E+03 0.336E+01 -.542E+00 0.468E+01 -.847E-04 -.182E-04 0.262E-03 -.682E+02 -.192E+02 0.734E+02 0.755E+02 0.206E+02 -.765E+02 -.726E+01 -.139E+01 0.304E+01 -.117E-03 -.154E-04 0.176E-03 0.885E+00 -.259E+01 0.161E+03 -.423E+01 0.313E+01 -.166E+03 0.336E+01 -.542E+00 0.468E+01 -.847E-04 -.182E-04 0.262E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.170E-03 -.605E-04 0.141E-03 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.684E+01 -.397E+01 0.162E+01 -.466E-04 0.203E-03 0.177E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.300E+02 -.862E+02 0.214E+01 0.380E+01 0.384E+01 -.170E-03 -.605E-04 0.141E-03 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.684E+01 -.397E+01 0.162E+01 -.466E-04 0.203E-03 0.177E-03 0.262E+01 -.213E+02 -.409E+02 -.377E+01 0.256E+02 0.352E+02 0.116E+01 -.430E+01 0.565E+01 0.312E-04 0.160E-03 -.176E-04 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.345E+00 0.721E+01 0.245E+01 0.976E-04 -.105E-03 -.169E-03 0.262E+01 -.213E+02 -.409E+02 -.377E+01 0.256E+02 0.352E+02 0.116E+01 -.430E+01 0.565E+01 0.312E-04 0.160E-03 -.176E-04 0.161E+02 0.629E+02 -.149E+03 -.164E+02 -.701E+02 0.146E+03 0.345E+00 0.721E+01 0.245E+01 0.976E-04 -.105E-03 -.169E-03 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.140E+01 -.530E-04 0.247E-03 0.616E-05 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.473E-04 -.124E-03 -.189E-04 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.140E+01 -.530E-04 0.247E-03 0.616E-05 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.316E+01 0.473E-04 -.124E-03 -.189E-04 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.643E-04 -.120E-03 -.165E-04 0.526E+02 -.180E+02 -.147E+03 -.592E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.315E+01 0.310E-03 -.556E-05 -.785E-04 0.473E+02 0.153E+02 -.106E+03 -.533E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.643E-04 -.120E-03 -.165E-04 0.526E+02 -.180E+02 -.147E+03 -.592E+02 0.204E+02 0.144E+03 0.653E+01 -.239E+01 0.315E+01 0.310E-03 -.556E-05 -.785E-04 -.315E+01 -.141E+02 -.487E+02 0.426E+01 0.179E+02 0.435E+02 -.112E+01 -.381E+01 0.521E+01 0.144E-03 0.745E-04 -.142E-03 -.130E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.751E-01 0.745E+01 0.212E+01 0.463E-04 0.221E-03 -.183E-03 -.315E+01 -.141E+02 -.487E+02 0.426E+01 0.179E+02 0.435E+02 -.112E+01 -.381E+01 0.521E+01 0.144E-03 0.745E-04 -.142E-03 -.130E+02 0.656E+02 -.153E+03 0.130E+02 -.731E+02 0.151E+03 -.751E-01 0.745E+01 0.212E+01 0.463E-04 0.221E-03 -.183E-03 0.584E+02 -.566E+02 -.208E+03 -.644E+02 0.623E+02 0.210E+03 0.594E+01 -.566E+01 -.198E+01 -.480E-04 -.132E-03 -.210E-03 0.388E+02 0.107E+02 -.371E+01 -.454E+02 -.123E+02 -.366E+00 0.666E+01 0.158E+01 0.403E+01 -.119E-03 -.415E-04 0.750E-04 0.584E+02 -.566E+02 -.208E+03 -.644E+02 0.623E+02 0.210E+03 0.594E+01 -.566E+01 -.198E+01 -.480E-04 -.132E-03 -.210E-03 0.388E+02 0.107E+02 -.371E+01 -.454E+02 -.123E+02 -.366E+00 0.666E+01 0.158E+01 0.403E+01 -.119E-03 -.415E-04 0.750E-04 -.767E+01 0.530E+02 -.246E+03 0.843E+01 -.587E+02 0.253E+03 -.772E+00 0.573E+01 -.618E+01 0.213E-03 -.201E-03 -.242E-03 -.331E+02 0.223E+02 -.622E+01 0.394E+02 -.251E+02 0.233E+01 -.632E+01 0.272E+01 0.385E+01 -.814E-04 -.332E-04 0.107E-03 -.767E+01 0.530E+02 -.246E+03 0.843E+01 -.587E+02 0.253E+03 -.772E+00 0.573E+01 -.618E+01 0.213E-03 -.201E-03 -.242E-03 -.331E+02 0.223E+02 -.622E+01 0.394E+02 -.251E+02 0.233E+01 -.632E+01 0.272E+01 0.385E+01 -.814E-04 -.332E-04 0.107E-03 ----------------------------------------------------------------------------------------------- 0.503E+00 0.347E+02 0.150E+03 -.945E-12 0.281E-12 0.221E-11 -.509E+00 -.347E+02 -.150E+03 0.465E-02 -.286E-01 0.135E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21181 -0.12885 15.13978 0.020865 0.000074 -0.009682 3.39343 4.82144 15.13978 0.020865 0.000074 -0.009682 6.94005 9.13725 21.22309 -0.000366 0.014654 0.002313 3.33481 4.18695 21.22309 -0.000366 0.014654 0.002313 3.24093 8.19494 19.00777 0.023455 0.007798 0.000092 3.83185 1.51330 12.62620 -0.012962 0.005164 0.027183 6.84617 3.24464 19.00777 0.023455 0.007798 0.000092 0.22661 6.46359 12.62620 -0.012962 0.005164 0.027183 0.88161 2.45859 18.78738 -0.000080 -0.023255 -0.002756 6.33775 7.40016 12.30733 0.034599 -0.012766 0.005534 4.48685 7.40889 18.78738 -0.000080 -0.023255 -0.002756 2.73252 2.44987 12.30733 0.034599 -0.012766 0.005534 3.32369 8.74184 20.47947 -0.023470 -0.001711 0.011446 3.91440 0.35564 11.77159 0.009789 -0.013299 -0.021304 6.92893 3.79154 20.47947 -0.023470 -0.001711 0.011446 0.30916 5.30594 11.77159 0.009789 -0.013299 -0.021304 3.11160 9.34250 18.13893 -0.012264 -0.005743 0.006230 3.58595 0.99319 14.09722 0.011115 0.016837 -0.000240 6.71683 4.39221 18.13893 -0.012264 -0.005743 0.006230 -0.01928 5.94348 14.09722 0.011115 0.016837 -0.000240 2.07785 7.27712 18.95053 0.009260 0.016475 -0.001087 5.13470 2.27911 12.70287 -0.027267 -0.002829 -0.005495 5.68308 2.32682 18.95053 0.009260 0.016475 -0.001087 1.52946 7.22941 12.70287 -0.027267 -0.002829 -0.005495 1.13457 0.61300 16.57127 0.003411 -0.002886 0.003437 5.43905 8.79139 14.20918 0.000258 -0.009167 0.011418 4.73981 5.56329 16.57127 0.003411 -0.002886 0.003437 1.83381 3.84110 14.20918 0.000258 -0.009167 0.011418 1.85659 5.15420 16.63678 -0.005343 -0.011005 0.003803 4.90643 4.59923 13.88667 -0.002442 0.005073 0.006907 5.46182 0.20391 16.63678 -0.005343 -0.011005 0.003803 1.30119 9.54952 13.88667 -0.002442 0.005073 0.006907 0.53851 7.70888 15.88530 -0.003293 -0.002815 -0.013938 6.71849 1.88362 14.64381 0.002976 0.008016 0.008963 4.14374 2.75859 15.88530 -0.003293 -0.002815 -0.013938 3.11326 6.83392 14.64381 0.002976 0.008016 0.008963 1.26519 0.58728 20.65408 0.004409 0.015630 -0.001976 1.24311 7.88359 21.99267 -0.000499 -0.002958 0.002291 4.87042 5.53757 20.65408 0.004409 0.015630 -0.001976 4.84834 2.93330 21.99267 -0.000499 -0.002958 0.002291 1.76011 5.50322 20.76904 -0.002786 0.010570 0.008521 1.83688 2.91445 21.98335 -0.003173 -0.001080 -0.004263 5.36534 0.55293 20.76904 -0.002786 0.010570 0.008521 5.44212 7.86474 21.98335 -0.003173 -0.001080 -0.004263 3.43093 5.11744 23.15289 -0.011864 0.010317 -0.001745 3.30290 3.38336 19.39394 0.001084 -0.003183 -0.000181 7.03617 0.16714 23.15289 -0.011864 0.010317 -0.001745 6.90813 8.33366 19.39394 0.001084 -0.003183 -0.000181 0.93817 1.34476 17.18263 -0.003476 0.005595 0.000735 5.77011 8.25598 13.37422 -0.003876 0.006257 -0.006007 4.54340 6.29506 17.18263 -0.003476 0.005595 0.000735 2.16487 3.30569 13.37422 -0.003876 0.006257 -0.006007 1.85950 0.10128 16.97967 -0.002728 0.000488 0.001008 4.75252 9.44488 13.91355 0.006588 -0.006876 -0.007079 5.46473 5.05158 16.97967 -0.002728 0.000488 0.001008 1.14728 4.49459 13.91355 0.006588 -0.006876 -0.007079 1.14222 4.58526 16.29212 0.009451 0.002545 0.003053 5.75720 5.12769 13.91911 -0.001621 -0.006471 -0.001244 4.74745 9.53556 16.29212 0.009451 0.002545 0.003053 2.15196 0.17739 13.91911 -0.001621 -0.006471 -0.001244 1.47651 6.06305 16.55481 0.006521 -0.000578 -0.001425 5.00507 3.83760 13.24289 0.005720 0.003245 0.001049 5.08175 1.11275 16.55481 0.006521 -0.000578 -0.001425 1.39984 8.78789 13.24289 0.005720 0.003245 0.001049 1.43383 7.87615 15.50719 -0.000303 -0.002774 0.001779 6.11560 1.99278 13.80241 -0.000689 -0.002007 -0.001602 5.03906 2.92585 15.50719 -0.000303 -0.002774 0.001779 2.51036 6.94308 13.80241 -0.000689 -0.002007 -0.001602 0.18381 7.02710 15.17836 0.005958 0.007794 0.009328 0.33868 2.36656 14.43560 0.004816 -0.001658 0.001926 3.78905 2.07680 15.17836 0.005958 0.007794 0.009328 3.94392 7.31685 14.43560 0.004816 -0.001658 0.001926 1.11167 1.18544 19.85910 -0.011699 -0.011011 -0.004661 1.20637 6.94686 21.66095 0.004671 -0.004426 -0.004802 4.71690 6.13573 19.85910 -0.011699 -0.011011 -0.004661 4.81160 1.99656 21.66095 0.004671 -0.004426 -0.004802 2.08799 0.06144 20.45575 -0.006531 -0.005778 0.002865 2.08451 8.19864 21.55639 0.002681 0.000094 0.002298 5.69323 5.01174 20.45575 -0.006531 -0.005778 0.002865 5.68975 3.24834 21.55639 0.002681 0.000094 0.002298 0.94921 4.96057 20.54920 0.002927 -0.004823 -0.006410 0.98883 3.21694 21.56275 -0.001965 -0.008771 -0.003780 4.55445 0.01028 20.54920 0.002927 -0.004823 -0.006410 4.59407 8.16724 21.56275 -0.001965 -0.008771 -0.003780 1.92639 6.10226 19.95858 0.002603 -0.006566 -0.008378 1.84220 1.96484 21.69792 -0.009554 0.005524 0.003081 5.53163 1.15197 19.95858 0.002603 -0.006566 -0.008378 5.44743 6.91514 21.69792 -0.009554 0.005524 0.003081 2.73760 5.75218 23.40268 -0.002787 0.012550 -0.005990 2.48102 3.17774 18.88948 -0.002022 -0.000219 -0.007360 6.34283 0.80188 23.40268 -0.002787 0.012550 -0.005990 6.08626 8.12804 18.88948 -0.002022 -0.000219 -0.007360 -0.10936 -0.47944 23.87646 -0.011905 -0.002124 -0.000744 0.48460 7.98803 18.90751 -0.008194 0.002081 -0.003114 3.49587 4.47086 23.87646 -0.011905 -0.002124 -0.000744 4.08984 3.03773 18.90751 -0.008194 0.002081 -0.003114 ----------------------------------------------------------------------------------- total drift: -0.000818 -0.011875 -0.004450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7863303076 eV energy without entropy= -504.7863303070 energy(sigma->0) = -504.78633031 d Force = 0.6305644E-03[ 0.373E-03, 0.888E-03] d Energy = 0.6638275E-03-0.333E-04 d Force =-0.4480084E+01[-0.448E+01,-0.448E+01] d Ewald =-0.4480083E+01-0.795E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000664 1 .order -0.000631 -0.000888 -0.000373 (g-gl).g = 0.107E-02 g.g = 0.312E-02 gl.gl = 0.262E-02 g(Force) = 0.312E-02 g(Stress)= 0.000E+00 ortho = 0.555E-03 gamma = 0.40715 trial = 0.26522 opt step = 0.45699 (harmonic = 0.45699) maximal distance =0.00217674 next E = -504.786432 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5584432E-04 (-0.4747386E-02) number of electron 320.0000008 magnetization augmentation part 24.2927318 magnetization free energy = -0.499470348901E+03 energy without entropy= -0.499470348900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9170398E-04 (-0.1125396E-03) number of electron 320.0000008 magnetization augmentation part 24.2922104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1393 1.1393 free energy = -0.499470440605E+03 energy without entropy= -0.499470440604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9373052E-05 (-0.4061712E-05) number of electron 320.0000008 magnetization augmentation part 24.2922104 magnetization free energy = -0.499470431232E+03 energy without entropy= -0.499470431231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6388 2 -41.6388 3 -44.6096 4 -44.6096 5-100.0777 6 -96.0296 7-100.0777 8 -96.0296 9 -79.8431 10 -75.6936 11 -79.8431 12 -75.6936 13 -80.1742 14 -75.3034 15 -80.1742 16 -75.3034 17 -79.4082 18 -76.1732 19 -79.4082 20 -76.1732 21 -79.7683 22 -75.9326 23 -79.7683 24 -75.9326 25 -78.5498 26 -77.0861 27 -78.5498 28 -77.0861 29 -78.4233 30 -76.6455 31 -78.4233 32 -76.6455 33 -77.5495 34 -77.2914 35 -77.5495 36 -77.2914 37 -80.7485 38 -80.7432 39 -80.7485 40 -80.7432 41 -80.7057 42 -80.5701 43 -80.7057 44 -80.5701 45 -81.6537 46 -79.8986 47 -81.6537 48 -79.8986 49 -42.4914 50 -39.3718 51 -42.4914 52 -39.3718 53 -42.3200 54 -40.5096 55 -42.3200 56 -40.5096 57 -42.2875 58 -39.8373 59 -42.2875 60 -39.8373 61 -41.8844 62 -39.7558 63 -41.8844 64 -39.7558 65 -41.3768 66 -39.7085 67 -41.3768 68 -39.7085 69 -40.0138 70 -41.0148 71 -40.0138 72 -41.0148 73 -43.7501 74 -44.1893 75 -43.7501 76 -44.1893 77 -44.1118 78 -44.1302 79 -44.1118 80 -44.1302 81 -44.0300 82 -44.1061 83 -44.0300 84 -44.1061 85 -43.4549 86 -44.0401 87 -43.4549 88 -44.0401 89 -45.5074 90 -43.2915 91 -45.5074 92 -43.2915 93 -45.4789 94 -43.2397 95 -45.4789 96 -43.2397 E-fermi : -1.7149 XC(G=0): -4.2345 alpha+bet : -3.1374 Fermi energy: -1.7148801928 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5254 2.00000 2 -28.5075 2.00000 3 -26.3572 2.00000 4 -26.3479 2.00000 5 -25.7235 2.00000 6 -25.6276 2.00000 7 -25.5219 2.00000 8 -25.4429 2.00000 9 -25.4204 2.00000 10 -25.1892 2.00000 11 -25.0663 2.00000 12 -25.0206 2.00000 13 -24.6188 2.00000 14 -24.6118 2.00000 15 -24.4367 2.00000 16 -24.4147 2.00000 17 -24.3887 2.00000 18 -24.3674 2.00000 19 -24.3263 2.00000 20 -24.3145 2.00000 21 -24.1401 2.00000 22 -24.0372 2.00000 23 -23.3146 2.00000 24 -23.2901 2.00000 25 -23.1500 2.00000 26 -23.1479 2.00000 27 -22.1690 2.00000 28 -22.1686 2.00000 29 -21.8292 2.00000 30 -21.8211 2.00000 31 -21.6190 2.00000 32 -21.5353 2.00000 33 -21.3026 2.00000 34 -21.1928 2.00000 35 -20.3780 2.00000 36 -20.3210 2.00000 37 -20.2817 2.00000 38 -20.2516 2.00000 39 -20.1047 2.00000 40 -20.0249 2.00000 41 -14.8396 2.00000 42 -14.4431 2.00000 43 -14.2137 2.00000 44 -14.1909 2.00000 45 -13.8595 2.00000 46 -13.7337 2.00000 47 -13.4681 2.00000 48 -13.1395 2.00000 49 -12.9680 2.00000 50 -12.8473 2.00000 51 -12.8372 2.00000 52 -12.8081 2.00000 53 -12.6071 2.00000 54 -12.5734 2.00000 55 -12.0658 2.00000 56 -11.8535 2.00000 57 -11.7704 2.00000 58 -11.6340 2.00000 59 -11.5804 2.00000 60 -11.3390 2.00000 61 -11.3088 2.00000 62 -11.2207 2.00000 63 -11.0310 2.00000 64 -10.8546 2.00000 65 -10.8157 2.00000 66 -10.7194 2.00000 67 -10.6970 2.00000 68 -10.6908 2.00000 69 -10.5848 2.00000 70 -10.4739 2.00000 71 -10.4040 2.00000 72 -10.2336 2.00000 73 -10.1678 2.00000 74 -10.0531 2.00000 75 -10.0330 2.00000 76 -10.0168 2.00000 77 -9.9739 2.00000 78 -9.7791 2.00000 79 -9.7532 2.00000 80 -9.7483 2.00000 81 -9.7353 2.00000 82 -9.6119 2.00000 83 -9.6086 2.00000 84 -9.4844 2.00000 85 -9.1717 2.00000 86 -8.8783 2.00000 87 -8.7202 2.00000 88 -8.6880 2.00000 89 -8.5058 2.00000 90 -8.4863 2.00000 91 -8.4812 2.00000 92 -8.3557 2.00000 93 -8.3556 2.00000 94 -8.3189 2.00000 95 -8.2098 2.00000 96 -8.1574 2.00000 97 -8.0883 2.00000 98 -8.0833 2.00000 99 -7.9712 2.00000 100 -7.9680 2.00000 101 -7.9082 2.00000 102 -7.9035 2.00000 103 -7.8915 2.00000 104 -7.8397 2.00000 105 -7.8146 2.00000 106 -7.8106 2.00000 107 -7.7472 2.00000 108 -7.7375 2.00000 109 -7.7202 2.00000 110 -7.5264 2.00000 111 -7.5129 2.00000 112 -7.4758 2.00000 113 -7.4558 2.00000 114 -7.3145 2.00000 115 -7.1364 2.00000 116 -6.9361 2.00000 117 -6.8012 2.00000 118 -6.7774 2.00000 119 -6.7593 2.00000 120 -6.7133 2.00000 121 -6.7107 2.00000 122 -6.6790 2.00000 123 -6.4875 2.00000 124 -6.4869 2.00000 125 -6.3359 2.00000 126 -6.3213 2.00000 127 -6.2304 2.00000 128 -6.2272 2.00000 129 -6.1803 2.00000 130 -6.0480 2.00000 131 -6.0369 2.00000 132 -5.9761 2.00000 133 -5.3849 2.00000 134 -5.3186 2.00000 135 -5.3172 2.00000 136 -5.2065 2.00000 137 -5.0352 2.00000 138 -4.9718 2.00000 139 -4.8470 2.00000 140 -4.7608 2.00000 141 -4.5048 2.00000 142 -4.4813 2.00000 143 -4.4268 2.00000 144 -4.2820 2.00000 145 -4.2660 2.00000 146 -4.1528 2.00000 147 -3.9284 2.00000 148 -3.9028 2.00000 149 -3.8050 2.00000 150 -3.7992 2.00000 151 -3.6989 2.00000 152 -3.6780 2.00000 153 -3.5617 2.00000 154 -3.4255 2.00000 155 -2.4636 2.00000 156 -2.4012 2.00000 157 -2.2524 2.00000 158 -2.1488 2.00000 159 -1.9473 2.00000 160 -1.9214 2.00000 161 -1.5111 0.00000 162 -0.2948 0.00000 163 -0.0029 0.00000 164 0.3590 0.00000 165 1.0321 0.00000 166 1.2524 0.00000 167 1.5045 0.00000 168 1.8436 0.00000 169 1.9651 0.00000 170 1.9769 0.00000 171 1.9940 0.00000 172 2.2456 0.00000 173 2.4553 0.00000 174 2.5030 0.00000 175 2.6882 0.00000 176 2.7827 0.00000 177 2.8747 0.00000 178 2.9518 0.00000 179 2.9953 0.00000 180 3.0100 0.00000 181 3.0126 0.00000 182 3.1698 0.00000 183 3.1966 0.00000 184 3.2894 0.00000 185 3.3812 0.00000 186 3.4811 0.00000 187 3.5572 0.00000 188 3.7454 0.00000 189 3.7692 0.00000 190 3.7916 0.00000 191 3.8097 0.00000 192 3.9467 0.00000 193 4.1283 0.00000 194 4.1354 0.00000 195 4.1543 0.00000 196 4.2160 0.00000 197 4.2864 0.00000 198 4.4610 0.00000 199 4.5197 0.00000 200 4.6171 0.00000 201 4.7108 0.00000 202 4.9744 0.00000 203 4.9762 0.00000 204 5.0473 0.00000 205 5.1672 0.00000 206 5.2399 0.00000 207 5.2892 0.00000 208 5.2935 0.00000 209 5.3288 0.00000 210 5.3588 0.00000 211 5.4762 0.00000 212 5.5063 0.00000 213 5.5654 0.00000 214 5.5860 0.00000 215 5.6487 0.00000 216 5.6510 0.00000 217 5.7437 0.00000 218 5.7942 0.00000 219 5.8053 0.00000 220 5.8731 0.00000 221 5.8915 0.00000 222 5.9674 0.00000 223 5.9736 0.00000 224 6.0735 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5188 2.00000 2 -28.5098 2.00000 3 -26.3545 2.00000 4 -26.3498 2.00000 5 -25.7049 2.00000 6 -25.6589 2.00000 7 -25.4993 2.00000 8 -25.4614 2.00000 9 -25.3730 2.00000 10 -25.2582 2.00000 11 -25.0595 2.00000 12 -25.0378 2.00000 13 -24.6763 2.00000 14 -24.6636 2.00000 15 -24.4318 2.00000 16 -24.4296 2.00000 17 -24.4195 2.00000 18 -24.4168 2.00000 19 -24.2147 2.00000 20 -24.1844 2.00000 21 -24.1181 2.00000 22 -24.0422 2.00000 23 -23.3098 2.00000 24 -23.2974 2.00000 25 -23.1495 2.00000 26 -23.1484 2.00000 27 -22.1660 2.00000 28 -22.1654 2.00000 29 -21.8568 2.00000 30 -21.8557 2.00000 31 -21.5745 2.00000 32 -21.5322 2.00000 33 -21.2670 2.00000 34 -21.2151 2.00000 35 -20.3584 2.00000 36 -20.3256 2.00000 37 -20.2893 2.00000 38 -20.2781 2.00000 39 -20.0780 2.00000 40 -20.0385 2.00000 41 -14.8132 2.00000 42 -14.6366 2.00000 43 -14.2083 2.00000 44 -14.1964 2.00000 45 -13.8646 2.00000 46 -13.7859 2.00000 47 -13.3261 2.00000 48 -13.2699 2.00000 49 -13.0866 2.00000 50 -13.0241 2.00000 51 -12.7850 2.00000 52 -12.7575 2.00000 53 -12.5804 2.00000 54 -12.5116 2.00000 55 -11.9798 2.00000 56 -11.9273 2.00000 57 -11.5971 2.00000 58 -11.5235 2.00000 59 -11.4868 2.00000 60 -11.2856 2.00000 61 -11.2579 2.00000 62 -11.2302 2.00000 63 -10.9790 2.00000 64 -10.8690 2.00000 65 -10.8173 2.00000 66 -10.7715 2.00000 67 -10.7323 2.00000 68 -10.6407 2.00000 69 -10.5715 2.00000 70 -10.4828 2.00000 71 -10.2939 2.00000 72 -10.2171 2.00000 73 -10.1060 2.00000 74 -10.0743 2.00000 75 -10.0375 2.00000 76 -9.9939 2.00000 77 -9.9704 2.00000 78 -9.9637 2.00000 79 -9.7728 2.00000 80 -9.7560 2.00000 81 -9.6884 2.00000 82 -9.5846 2.00000 83 -9.5556 2.00000 84 -9.4555 2.00000 85 -9.1241 2.00000 86 -8.8827 2.00000 87 -8.8090 2.00000 88 -8.7103 2.00000 89 -8.5714 2.00000 90 -8.5449 2.00000 91 -8.3932 2.00000 92 -8.3634 2.00000 93 -8.3165 2.00000 94 -8.2835 2.00000 95 -8.2061 2.00000 96 -8.1251 2.00000 97 -8.0965 2.00000 98 -8.0878 2.00000 99 -8.0557 2.00000 100 -8.0326 2.00000 101 -8.0094 2.00000 102 -7.9713 2.00000 103 -7.9335 2.00000 104 -7.8277 2.00000 105 -7.8101 2.00000 106 -7.7570 2.00000 107 -7.7405 2.00000 108 -7.7021 2.00000 109 -7.6516 2.00000 110 -7.5342 2.00000 111 -7.4997 2.00000 112 -7.4939 2.00000 113 -7.4530 2.00000 114 -7.4462 2.00000 115 -7.0712 2.00000 116 -7.0267 2.00000 117 -6.8265 2.00000 118 -6.8142 2.00000 119 -6.7326 2.00000 120 -6.7149 2.00000 121 -6.6812 2.00000 122 -6.6336 2.00000 123 -6.4185 2.00000 124 -6.4039 2.00000 125 -6.3433 2.00000 126 -6.3309 2.00000 127 -6.2837 2.00000 128 -6.2022 2.00000 129 -6.1781 2.00000 130 -6.1600 2.00000 131 -6.0902 2.00000 132 -6.0659 2.00000 133 -5.3925 2.00000 134 -5.3607 2.00000 135 -5.3013 2.00000 136 -5.2167 2.00000 137 -5.0104 2.00000 138 -4.9738 2.00000 139 -4.8305 2.00000 140 -4.7947 2.00000 141 -4.4978 2.00000 142 -4.4970 2.00000 143 -4.3674 2.00000 144 -4.3093 2.00000 145 -4.2707 2.00000 146 -4.2281 2.00000 147 -3.9409 2.00000 148 -3.9346 2.00000 149 -3.7833 2.00000 150 -3.7694 2.00000 151 -3.7002 2.00000 152 -3.6991 2.00000 153 -3.5171 2.00000 154 -3.4495 2.00000 155 -2.4344 2.00000 156 -2.4047 2.00000 157 -2.2228 2.00000 158 -2.1717 2.00000 159 -1.9480 2.00000 160 -1.9358 2.00000 161 -1.1636 0.00000 162 -0.4518 0.00000 163 0.3416 0.00000 164 0.4469 0.00000 165 0.7447 0.00000 166 1.1685 0.00000 167 1.5013 0.00000 168 1.6323 0.00000 169 1.8109 0.00000 170 1.8570 0.00000 171 2.1883 0.00000 172 2.3491 0.00000 173 2.4717 0.00000 174 2.4852 0.00000 175 2.5912 0.00000 176 2.7417 0.00000 177 2.7779 0.00000 178 2.9214 0.00000 179 3.0775 0.00000 180 3.0893 0.00000 181 3.1331 0.00000 182 3.1667 0.00000 183 3.3078 0.00000 184 3.3824 0.00000 185 3.3851 0.00000 186 3.4859 0.00000 187 3.5352 0.00000 188 3.6871 0.00000 189 3.7870 0.00000 190 3.8343 0.00000 191 3.9081 0.00000 192 4.0488 0.00000 193 4.1976 0.00000 194 4.2465 0.00000 195 4.3003 0.00000 196 4.3717 0.00000 197 4.4533 0.00000 198 4.5208 0.00000 199 4.6276 0.00000 200 4.6422 0.00000 201 4.8080 0.00000 202 4.8184 0.00000 203 4.8799 0.00000 204 4.9954 0.00000 205 5.0263 0.00000 206 5.1184 0.00000 207 5.1452 0.00000 208 5.2202 0.00000 209 5.2957 0.00000 210 5.4093 0.00000 211 5.4268 0.00000 212 5.4942 0.00000 213 5.5434 0.00000 214 5.5582 0.00000 215 5.6575 0.00000 216 5.6609 0.00000 217 5.7558 0.00000 218 5.7908 0.00000 219 5.8076 0.00000 220 5.8474 0.00000 221 5.9055 0.00000 222 5.9300 0.00000 223 6.0228 0.00000 224 6.0320 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5165 2.00000 2 -28.5165 2.00000 3 -26.3525 2.00000 4 -26.3525 2.00000 5 -25.6701 2.00000 6 -25.6701 2.00000 7 -25.5409 2.00000 8 -25.5409 2.00000 9 -25.2202 2.00000 10 -25.2202 2.00000 11 -25.0805 2.00000 12 -25.0805 2.00000 13 -24.6138 2.00000 14 -24.6138 2.00000 15 -24.4258 2.00000 16 -24.4258 2.00000 17 -24.3776 2.00000 18 -24.3776 2.00000 19 -24.3211 2.00000 20 -24.3211 2.00000 21 -24.0842 2.00000 22 -24.0842 2.00000 23 -23.3028 2.00000 24 -23.3028 2.00000 25 -23.1490 2.00000 26 -23.1490 2.00000 27 -22.1688 2.00000 28 -22.1688 2.00000 29 -21.8265 2.00000 30 -21.8265 2.00000 31 -21.5750 2.00000 32 -21.5750 2.00000 33 -21.2519 2.00000 34 -21.2519 2.00000 35 -20.3455 2.00000 36 -20.3455 2.00000 37 -20.2663 2.00000 38 -20.2663 2.00000 39 -20.0656 2.00000 40 -20.0656 2.00000 41 -14.6937 2.00000 42 -14.6937 2.00000 43 -14.2026 2.00000 44 -14.2026 2.00000 45 -13.6253 2.00000 46 -13.6253 2.00000 47 -13.4347 2.00000 48 -13.4347 2.00000 49 -12.9131 2.00000 50 -12.9131 2.00000 51 -12.8217 2.00000 52 -12.8217 2.00000 53 -12.6311 2.00000 54 -12.6311 2.00000 55 -11.9110 2.00000 56 -11.9110 2.00000 57 -11.6444 2.00000 58 -11.6444 2.00000 59 -11.4846 2.00000 60 -11.4846 2.00000 61 -11.2903 2.00000 62 -11.2903 2.00000 63 -10.9179 2.00000 64 -10.9179 2.00000 65 -10.7725 2.00000 66 -10.7725 2.00000 67 -10.7481 2.00000 68 -10.7481 2.00000 69 -10.5689 2.00000 70 -10.5689 2.00000 71 -10.2933 2.00000 72 -10.2933 2.00000 73 -10.0868 2.00000 74 -10.0868 2.00000 75 -10.0213 2.00000 76 -10.0213 2.00000 77 -9.8351 2.00000 78 -9.8351 2.00000 79 -9.7295 2.00000 80 -9.7295 2.00000 81 -9.7035 2.00000 82 -9.7035 2.00000 83 -9.5722 2.00000 84 -9.5722 2.00000 85 -8.9927 2.00000 86 -8.9927 2.00000 87 -8.7004 2.00000 88 -8.7004 2.00000 89 -8.5110 2.00000 90 -8.5110 2.00000 91 -8.4477 2.00000 92 -8.4477 2.00000 93 -8.3293 2.00000 94 -8.3293 2.00000 95 -8.1504 2.00000 96 -8.1504 2.00000 97 -8.0883 2.00000 98 -8.0883 2.00000 99 -8.0146 2.00000 100 -8.0146 2.00000 101 -7.9488 2.00000 102 -7.9488 2.00000 103 -7.8468 2.00000 104 -7.8468 2.00000 105 -7.7565 2.00000 106 -7.7565 2.00000 107 -7.7280 2.00000 108 -7.7280 2.00000 109 -7.5668 2.00000 110 -7.5668 2.00000 111 -7.4857 2.00000 112 -7.4857 2.00000 113 -7.4482 2.00000 114 -7.4482 2.00000 115 -7.0835 2.00000 116 -7.0835 2.00000 117 -6.8716 2.00000 118 -6.8716 2.00000 119 -6.7099 2.00000 120 -6.7099 2.00000 121 -6.6736 2.00000 122 -6.6736 2.00000 123 -6.4409 2.00000 124 -6.4409 2.00000 125 -6.3068 2.00000 126 -6.3068 2.00000 127 -6.2075 2.00000 128 -6.2075 2.00000 129 -6.1502 2.00000 130 -6.1502 2.00000 131 -6.0130 2.00000 132 -6.0130 2.00000 133 -5.3293 2.00000 134 -5.3293 2.00000 135 -5.2540 2.00000 136 -5.2540 2.00000 137 -5.0178 2.00000 138 -5.0178 2.00000 139 -4.7969 2.00000 140 -4.7969 2.00000 141 -4.4819 2.00000 142 -4.4819 2.00000 143 -4.3295 2.00000 144 -4.3295 2.00000 145 -4.2586 2.00000 146 -4.2586 2.00000 147 -3.9311 2.00000 148 -3.9311 2.00000 149 -3.7709 2.00000 150 -3.7709 2.00000 151 -3.7180 2.00000 152 -3.7180 2.00000 153 -3.4864 2.00000 154 -3.4864 2.00000 155 -2.4240 2.00000 156 -2.4240 2.00000 157 -2.2003 2.00000 158 -2.2003 2.00000 159 -1.9401 2.00000 160 -1.9401 2.00000 161 -1.0882 0.00000 162 -1.0882 0.00000 163 0.4066 0.00000 164 0.4066 0.00000 165 1.2294 0.00000 166 1.2294 0.00000 167 1.5742 0.00000 168 1.5742 0.00000 169 1.9033 0.00000 170 1.9033 0.00000 171 2.1635 0.00000 172 2.1635 0.00000 173 2.4821 0.00000 174 2.4821 0.00000 175 2.6571 0.00000 176 2.6571 0.00000 177 2.9136 0.00000 178 2.9136 0.00000 179 3.0156 0.00000 180 3.0156 0.00000 181 3.1119 0.00000 182 3.1119 0.00000 183 3.2358 0.00000 184 3.2358 0.00000 185 3.4222 0.00000 186 3.4222 0.00000 187 3.5968 0.00000 188 3.5968 0.00000 189 3.7373 0.00000 190 3.7373 0.00000 191 3.9307 0.00000 192 3.9307 0.00000 193 4.2863 0.00000 194 4.2863 0.00000 195 4.3990 0.00000 196 4.3990 0.00000 197 4.4987 0.00000 198 4.4987 0.00000 199 4.6159 0.00000 200 4.6159 0.00000 201 4.7800 0.00000 202 4.7800 0.00000 203 4.9451 0.00000 204 4.9451 0.00000 205 5.0031 0.00000 206 5.0031 0.00000 207 5.2023 0.00000 208 5.2023 0.00000 209 5.2308 0.00000 210 5.2308 0.00000 211 5.4552 0.00000 212 5.4552 0.00000 213 5.5338 0.00000 214 5.5338 0.00000 215 5.6262 0.00000 216 5.6262 0.00000 217 5.7056 0.00000 218 5.7056 0.00000 219 5.8398 0.00000 220 5.8398 0.00000 221 5.9222 0.00000 222 5.9222 0.00000 223 5.9802 0.00000 224 5.9802 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5144 2.00000 2 -28.5141 2.00000 3 -26.3532 2.00000 4 -26.3509 2.00000 5 -25.6644 2.00000 6 -25.6507 2.00000 7 -25.5651 2.00000 8 -25.5560 2.00000 9 -25.2172 2.00000 10 -25.1987 2.00000 11 -25.1006 2.00000 12 -25.0946 2.00000 13 -24.6818 2.00000 14 -24.6770 2.00000 15 -24.4280 2.00000 16 -24.4256 2.00000 17 -24.4238 2.00000 18 -24.4153 2.00000 19 -24.2025 2.00000 20 -24.2000 2.00000 21 -24.0754 2.00000 22 -24.0734 2.00000 23 -23.3105 2.00000 24 -23.2961 2.00000 25 -23.1505 2.00000 26 -23.1482 2.00000 27 -22.1677 2.00000 28 -22.1638 2.00000 29 -21.8645 2.00000 30 -21.8533 2.00000 31 -21.5628 2.00000 32 -21.5306 2.00000 33 -21.2720 2.00000 34 -21.2180 2.00000 35 -20.3591 2.00000 36 -20.3280 2.00000 37 -20.2843 2.00000 38 -20.2799 2.00000 39 -20.0842 2.00000 40 -20.0322 2.00000 41 -14.7670 2.00000 42 -14.7184 2.00000 43 -14.2110 2.00000 44 -14.1941 2.00000 45 -13.7405 2.00000 46 -13.7215 2.00000 47 -13.4128 2.00000 48 -13.3598 2.00000 49 -13.0862 2.00000 50 -13.0462 2.00000 51 -12.8142 2.00000 52 -12.7487 2.00000 53 -12.5552 2.00000 54 -12.5520 2.00000 55 -11.8620 2.00000 56 -11.7747 2.00000 57 -11.6821 2.00000 58 -11.6535 2.00000 59 -11.4481 2.00000 60 -11.3260 2.00000 61 -11.3004 2.00000 62 -11.1408 2.00000 63 -10.9733 2.00000 64 -10.8857 2.00000 65 -10.8094 2.00000 66 -10.8021 2.00000 67 -10.7492 2.00000 68 -10.6602 2.00000 69 -10.6011 2.00000 70 -10.4406 2.00000 71 -10.2414 2.00000 72 -10.2224 2.00000 73 -10.0821 2.00000 74 -10.0783 2.00000 75 -10.0348 2.00000 76 -9.9879 2.00000 77 -9.9753 2.00000 78 -9.9397 2.00000 79 -9.7376 2.00000 80 -9.6835 2.00000 81 -9.6829 2.00000 82 -9.6781 2.00000 83 -9.5459 2.00000 84 -9.5297 2.00000 85 -9.0742 2.00000 86 -9.0212 2.00000 87 -8.7519 2.00000 88 -8.7391 2.00000 89 -8.6181 2.00000 90 -8.5549 2.00000 91 -8.3962 2.00000 92 -8.3697 2.00000 93 -8.2907 2.00000 94 -8.2820 2.00000 95 -8.1683 2.00000 96 -8.1664 2.00000 97 -8.1061 2.00000 98 -8.0967 2.00000 99 -8.0478 2.00000 100 -8.0445 2.00000 101 -7.9819 2.00000 102 -7.9698 2.00000 103 -7.8833 2.00000 104 -7.8456 2.00000 105 -7.7743 2.00000 106 -7.7529 2.00000 107 -7.6633 2.00000 108 -7.6556 2.00000 109 -7.5854 2.00000 110 -7.5666 2.00000 111 -7.5534 2.00000 112 -7.4701 2.00000 113 -7.4519 2.00000 114 -7.4041 2.00000 115 -7.1716 2.00000 116 -7.0275 2.00000 117 -6.9769 2.00000 118 -6.7610 2.00000 119 -6.7345 2.00000 120 -6.7187 2.00000 121 -6.6679 2.00000 122 -6.6425 2.00000 123 -6.4641 2.00000 124 -6.3821 2.00000 125 -6.3509 2.00000 126 -6.2789 2.00000 127 -6.2603 2.00000 128 -6.2208 2.00000 129 -6.1799 2.00000 130 -6.1667 2.00000 131 -6.0791 2.00000 132 -6.0688 2.00000 133 -5.4203 2.00000 134 -5.3359 2.00000 135 -5.2905 2.00000 136 -5.1932 2.00000 137 -5.0168 2.00000 138 -4.9504 2.00000 139 -4.8396 2.00000 140 -4.8296 2.00000 141 -4.5319 2.00000 142 -4.4230 2.00000 143 -4.3889 2.00000 144 -4.3291 2.00000 145 -4.2504 2.00000 146 -4.2320 2.00000 147 -3.9426 2.00000 148 -3.9265 2.00000 149 -3.8239 2.00000 150 -3.7426 2.00000 151 -3.7114 2.00000 152 -3.7095 2.00000 153 -3.4988 2.00000 154 -3.4473 2.00000 155 -2.4443 2.00000 156 -2.4047 2.00000 157 -2.2308 2.00000 158 -2.1576 2.00000 159 -1.9481 2.00000 160 -1.9315 2.00000 161 -0.8943 0.00000 162 -0.7506 0.00000 163 0.2169 0.00000 164 0.3131 0.00000 165 0.9305 0.00000 166 1.0810 0.00000 167 1.5367 0.00000 168 1.6887 0.00000 169 2.0567 0.00000 170 2.0992 0.00000 171 2.1504 0.00000 172 2.2983 0.00000 173 2.4781 0.00000 174 2.5630 0.00000 175 2.6594 0.00000 176 2.6753 0.00000 177 2.8373 0.00000 178 2.9310 0.00000 179 3.0018 0.00000 180 3.1236 0.00000 181 3.1428 0.00000 182 3.1742 0.00000 183 3.2501 0.00000 184 3.2684 0.00000 185 3.3434 0.00000 186 3.4415 0.00000 187 3.5875 0.00000 188 3.6207 0.00000 189 3.7111 0.00000 190 3.7188 0.00000 191 3.9047 0.00000 192 3.9317 0.00000 193 4.1687 0.00000 194 4.1769 0.00000 195 4.3341 0.00000 196 4.4042 0.00000 197 4.5004 0.00000 198 4.5075 0.00000 199 4.6684 0.00000 200 4.6985 0.00000 201 4.8020 0.00000 202 4.8495 0.00000 203 4.8574 0.00000 204 4.9793 0.00000 205 5.0054 0.00000 206 5.0107 0.00000 207 5.0609 0.00000 208 5.1966 0.00000 209 5.2578 0.00000 210 5.3516 0.00000 211 5.4182 0.00000 212 5.4956 0.00000 213 5.6007 0.00000 214 5.6097 0.00000 215 5.6561 0.00000 216 5.6626 0.00000 217 5.6981 0.00000 218 5.7315 0.00000 219 5.7739 0.00000 220 5.8456 0.00000 221 5.8762 0.00000 222 5.8804 0.00000 223 5.9437 0.00000 224 6.0146 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289022 Edisp (eV): -5.31605 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78824.43305 79227.79699-85740.77302 -393.56093 385.97861 322.78811 Hartree 83606.57108 83942.98166-77981.77507 -200.88426 188.11843 187.49786 E(xc) -1470.74449 -1470.10179 -1473.76950 -0.94337 1.03383 0.86676 Local ************************159357.84948 557.71678 -534.88304 -483.43764 n-local -842.99483 -835.52899 -856.91637 -2.89079 0.82541 1.11049 augment 207.27129 208.74260 219.94556 2.34490 -2.53623 -1.64556 Kinetic 6070.39064 6078.18307 6265.54241 38.54978 -38.03158 -28.16063 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72263 -6.48083 -5.85128 0.08318 -0.11215 -0.01235 ------------------------------------------------------------------------------------- Total 3.04882 1.02415 -3.00915 0.41528 0.39329 -0.99296 in kB 2.63175 0.88405 -2.59750 0.35847 0.33949 -0.85712 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.319E+01 0.167E+01 0.145E+03 -.259E+01 -.115E+01 -.146E+03 -.583E+00 -.543E+00 0.150E+01 -.237E-03 -.464E-03 0.582E-03 0.319E+01 0.167E+01 0.145E+03 -.259E+01 -.115E+01 -.146E+03 -.583E+00 -.543E+00 0.150E+01 -.237E-03 -.464E-03 0.582E-03 -.128E+00 0.398E+00 -.279E+03 -.981E-01 -.103E+01 0.278E+03 0.231E+00 0.659E+00 0.108E+01 -.203E-03 -.199E-03 -.437E-03 -.128E+00 0.398E+00 -.279E+03 -.981E-01 -.103E+01 0.278E+03 0.231E+00 0.659E+00 0.108E+01 -.203E-03 -.199E-03 -.437E-03 -.862E+01 -.612E+01 -.289E+03 0.736E+01 0.767E+01 0.283E+03 0.128E+01 -.152E+01 0.591E+01 0.267E-02 -.561E-03 0.108E-03 0.514E+01 0.198E+01 0.992E+03 -.634E+01 -.489E+01 -.999E+03 0.120E+01 0.297E+01 0.617E+01 -.444E-02 -.617E-02 0.335E-03 -.862E+01 -.612E+01 -.289E+03 0.736E+01 0.767E+01 0.283E+03 0.128E+01 -.152E+01 0.591E+01 0.267E-02 -.561E-03 0.108E-03 0.514E+01 0.198E+01 0.992E+03 -.634E+01 -.489E+01 -.999E+03 0.120E+01 0.297E+01 0.617E+01 -.444E-02 -.617E-02 0.335E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.337E-02 0.509E-02 0.127E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.156E-01 -.319E-02 -.824E-03 -.189E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.337E-02 0.509E-02 0.127E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.156E-01 -.319E-02 -.824E-03 -.145E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.185E+01 -.107E+02 -.305E+02 0.967E-02 0.132E-02 -.564E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.331E+02 -.104E-01 -.106E-01 -.338E-02 -.145E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.185E+01 -.107E+02 -.305E+02 0.967E-02 0.132E-02 -.564E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.331E+02 -.104E-01 -.106E-01 -.338E-02 0.621E+01 -.203E+03 0.328E+02 -.825E+01 0.244E+03 -.634E+02 0.203E+01 -.410E+02 0.306E+02 0.753E-02 -.282E-02 0.117E-02 0.612E+02 0.983E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.496E+01 0.132E+02 -.293E+02 -.823E-02 -.899E-02 0.164E-02 0.621E+01 -.203E+03 0.328E+02 -.825E+01 0.244E+03 -.634E+02 0.203E+01 -.410E+02 0.306E+02 0.753E-02 -.282E-02 0.117E-02 0.612E+02 0.983E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.496E+01 0.132E+02 -.293E+02 -.823E-02 -.899E-02 0.164E-02 0.174E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.816E+01 -.466E-02 -.135E-01 0.393E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 -.314E-02 -.192E-02 0.103E-02 0.174E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.816E+01 -.466E-02 -.135E-01 0.393E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 -.314E-02 -.192E-02 0.103E-02 -.584E+01 -.164E+02 0.197E+03 -.883E+01 0.105E+02 -.232E+03 0.147E+02 0.589E+01 0.351E+02 -.129E-04 -.100E-01 -.129E-02 0.167E+02 0.305E+02 0.596E+03 -.772E+01 -.418E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.747E-02 0.442E-02 0.790E-05 -.584E+01 -.164E+02 0.197E+03 -.883E+01 0.105E+02 -.232E+03 0.147E+02 0.589E+01 0.351E+02 -.129E-04 -.100E-01 -.129E-02 0.167E+02 0.305E+02 0.596E+03 -.772E+01 -.418E+02 -.570E+03 -.898E+01 0.113E+02 -.264E+02 -.747E-02 0.442E-02 0.790E-05 -.371E+02 0.403E+02 0.935E+02 0.727E+02 -.502E+02 -.739E+02 -.356E+02 0.988E+01 -.196E+02 -.576E-02 -.150E-02 -.413E-02 0.447E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.397E-02 -.644E-02 -.211E-02 -.371E+02 0.403E+02 0.935E+02 0.727E+02 -.502E+02 -.739E+02 -.356E+02 0.988E+01 -.196E+02 -.576E-02 -.150E-02 -.413E-02 0.447E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.397E-02 -.644E-02 -.211E-02 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.921E+01 -.309E+02 -.956E-02 -.386E-03 0.522E-02 -.577E+02 -.958E+01 0.519E+03 0.441E+02 -.360E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 0.315E-02 0.545E-02 -.232E-02 0.553E+02 -.295E+02 0.171E+03 -.761E+02 0.387E+02 -.140E+03 0.208E+02 -.921E+01 -.309E+02 -.956E-02 -.386E-03 0.522E-02 -.577E+02 -.958E+01 0.519E+03 0.441E+02 -.360E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 0.315E-02 0.545E-02 -.232E-02 0.334E+01 -.714E+01 -.757E+03 -.212E+02 0.846E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 0.535E-02 0.263E-02 0.411E-02 0.317E+02 0.742E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.247E-02 -.316E-02 0.887E-03 0.334E+01 -.714E+01 -.757E+03 -.212E+02 0.846E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 0.535E-02 0.263E-02 0.411E-02 0.317E+02 0.742E+01 -.108E+04 -.523E+02 0.917E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.247E-02 -.316E-02 0.887E-03 0.191E+01 0.371E+00 -.786E+03 0.147E+02 0.213E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 0.604E-02 0.400E-02 -.108E-02 -.327E+02 0.987E+01 -.108E+04 0.550E+02 0.742E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.110E-01 -.881E-02 -.183E-02 0.191E+01 0.371E+00 -.786E+03 0.147E+02 0.213E+01 0.813E+03 -.166E+02 -.248E+01 -.267E+02 0.604E-02 0.400E-02 -.108E-02 -.327E+02 0.987E+01 -.108E+04 0.550E+02 0.742E+01 0.111E+04 -.222E+02 -.173E+02 -.268E+02 0.110E-01 -.881E-02 -.183E-02 -.319E+02 -.311E+02 -.110E+04 0.584E+02 0.347E+02 0.107E+04 -.265E+02 -.358E+01 0.327E+02 0.321E-02 -.124E-02 -.822E-03 0.591E+01 -.912E+01 -.394E+03 -.456E+01 0.246E+02 0.419E+03 -.134E+01 -.155E+02 -.246E+02 0.807E-02 -.324E-02 0.349E-02 -.319E+02 -.311E+02 -.110E+04 0.584E+02 0.347E+02 0.107E+04 -.265E+02 -.358E+01 0.327E+02 0.321E-02 -.124E-02 -.822E-03 0.591E+01 -.912E+01 -.394E+03 -.456E+01 0.246E+02 0.419E+03 -.134E+01 -.155E+02 -.246E+02 0.807E-02 -.324E-02 0.349E-02 0.102E+02 -.530E+02 -.248E+02 -.120E+02 0.594E+02 0.299E+02 0.180E+01 -.636E+01 -.510E+01 -.207E-03 0.902E-04 0.371E-03 0.156E+01 0.122E+02 0.173E+03 0.168E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.871E-03 0.300E-03 -.566E-04 0.102E+02 -.530E+02 -.248E+02 -.120E+02 0.594E+02 0.299E+02 0.180E+01 -.636E+01 -.510E+01 -.207E-03 0.902E-04 0.371E-03 0.156E+01 0.122E+02 0.173E+03 0.168E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.871E-03 0.300E-03 -.566E-04 -.495E+02 0.308E+02 -.420E+01 0.556E+02 -.352E+02 0.750E+01 -.615E+01 0.442E+01 -.328E+01 -.387E-03 -.225E-03 -.344E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 -.311E-03 -.319E-03 0.788E-04 -.495E+02 0.308E+02 -.420E+01 0.556E+02 -.352E+02 0.750E+01 -.615E+01 0.442E+01 -.328E+01 -.387E-03 -.225E-03 -.344E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 -.311E-03 -.319E-03 0.788E-04 0.561E+02 0.507E+02 0.577E+02 -.621E+02 -.557E+02 -.606E+02 0.599E+01 0.498E+01 0.292E+01 -.473E-05 0.425E-03 -.125E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.285E+00 0.952E-03 0.214E-03 -.174E-03 0.561E+02 0.507E+02 0.577E+02 -.621E+02 -.557E+02 -.606E+02 0.599E+01 0.498E+01 0.292E+01 -.473E-05 0.425E-03 -.125E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.285E+00 0.952E-03 0.214E-03 -.174E-03 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.293E+01 -.735E+01 0.571E+00 -.404E-03 0.228E-03 0.140E-03 -.913E+01 0.224E+02 0.190E+03 0.976E+01 -.279E+02 -.195E+03 -.614E+00 0.548E+01 0.474E+01 0.142E-04 0.995E-03 0.534E-03 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.293E+01 -.735E+01 0.571E+00 -.404E-03 0.228E-03 0.140E-03 -.913E+01 0.224E+02 0.190E+03 0.976E+01 -.279E+02 -.195E+03 -.614E+00 0.548E+01 0.474E+01 0.142E-04 0.995E-03 0.534E-03 -.683E+02 -.192E+02 0.734E+02 0.756E+02 0.206E+02 -.764E+02 -.727E+01 -.139E+01 0.304E+01 -.287E-03 0.206E-03 0.386E-03 0.880E+00 -.262E+01 0.161E+03 -.423E+01 0.316E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.432E-03 0.105E-03 0.429E-03 -.683E+02 -.192E+02 0.734E+02 0.756E+02 0.206E+02 -.764E+02 -.727E+01 -.139E+01 0.304E+01 -.287E-03 0.206E-03 0.386E-03 0.880E+00 -.262E+01 0.161E+03 -.423E+01 0.316E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.432E-03 0.105E-03 0.429E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.862E+02 0.215E+01 0.380E+01 0.384E+01 -.616E-03 0.536E-04 0.935E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 0.357E-03 0.748E-03 -.151E-03 0.295E+02 0.262E+02 0.824E+02 -.317E+02 -.301E+02 -.862E+02 0.215E+01 0.380E+01 0.384E+01 -.616E-03 0.536E-04 0.935E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 0.357E-03 0.748E-03 -.151E-03 0.260E+01 -.213E+02 -.409E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.430E+01 0.565E+01 0.227E-03 0.209E-03 0.226E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.260E-03 -.560E-04 -.227E-03 0.260E+01 -.213E+02 -.409E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.430E+01 0.565E+01 0.227E-03 0.209E-03 0.226E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.260E-03 -.560E-04 -.227E-03 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.140E+01 -.121E-03 0.710E-03 0.270E-03 -.510E+02 -.196E+02 -.148E+03 0.574E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.241E-03 -.376E-03 0.302E-03 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.140E+01 -.121E-03 0.710E-03 0.270E-03 -.510E+02 -.196E+02 -.148E+03 0.574E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.241E-03 -.376E-03 0.302E-03 0.474E+02 0.153E+02 -.106E+03 -.534E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.213E-03 0.312E-04 -.243E-03 0.527E+02 -.180E+02 -.147E+03 -.593E+02 0.204E+02 0.144E+03 0.655E+01 -.239E+01 0.315E+01 0.236E-03 -.176E-03 -.498E-03 0.474E+02 0.153E+02 -.106E+03 -.534E+02 -.193E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.213E-03 0.312E-04 -.243E-03 0.527E+02 -.180E+02 -.147E+03 -.593E+02 0.204E+02 0.144E+03 0.655E+01 -.239E+01 0.315E+01 0.236E-03 -.176E-03 -.498E-03 -.314E+01 -.141E+02 -.487E+02 0.424E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.296E-03 0.351E-03 -.209E-03 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.774E-01 0.745E+01 0.212E+01 0.546E-03 0.990E-04 -.188E-03 -.314E+01 -.141E+02 -.487E+02 0.424E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.296E-03 0.351E-03 -.209E-03 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.774E-01 0.745E+01 0.212E+01 0.546E-03 0.990E-04 -.188E-03 0.584E+02 -.566E+02 -.208E+03 -.643E+02 0.623E+02 0.210E+03 0.593E+01 -.566E+01 -.198E+01 0.941E-04 -.288E-03 -.301E-04 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.115E-06 -.188E-03 0.526E-04 0.584E+02 -.566E+02 -.208E+03 -.643E+02 0.623E+02 0.210E+03 0.593E+01 -.566E+01 -.198E+01 0.941E-04 -.288E-03 -.301E-04 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.115E-06 -.188E-03 0.526E-04 -.759E+01 0.530E+02 -.246E+03 0.834E+01 -.587E+02 0.253E+03 -.764E+00 0.573E+01 -.618E+01 0.631E-03 -.330E-03 -.333E-03 -.331E+02 0.223E+02 -.623E+01 0.394E+02 -.251E+02 0.235E+01 -.632E+01 0.272E+01 0.385E+01 -.733E-04 -.246E-03 0.511E-03 -.759E+01 0.530E+02 -.246E+03 0.834E+01 -.587E+02 0.253E+03 -.764E+00 0.573E+01 -.618E+01 0.631E-03 -.330E-03 -.333E-03 -.331E+02 0.223E+02 -.623E+01 0.394E+02 -.251E+02 0.235E+01 -.632E+01 0.272E+01 0.385E+01 -.733E-04 -.246E-03 0.511E-03 ----------------------------------------------------------------------------------------------- 0.392E+00 0.347E+02 0.150E+03 -.789E-12 -.639E-13 0.997E-12 -.371E+00 -.345E+02 -.150E+03 -.208E-01 -.115E+00 0.313E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21125 -0.12913 15.13974 0.017786 0.001527 -0.007630 3.39398 4.82116 15.13974 0.017786 0.001527 -0.007630 6.93977 9.13724 21.22295 0.000681 0.014981 0.003151 3.33454 4.18694 21.22295 0.000681 0.014981 0.003151 3.24082 8.19480 19.00767 0.027616 0.027691 0.003949 3.83205 1.51273 12.62631 -0.003141 0.050036 0.040192 6.84606 3.24450 19.00767 0.027616 0.027691 0.003949 0.22681 6.46302 12.62631 -0.003141 0.050036 0.040192 0.88140 2.45832 18.78732 0.000448 -0.019990 -0.001932 6.33853 7.40020 12.30746 0.026788 -0.012692 0.003024 4.48663 7.40862 18.78732 0.000448 -0.019990 -0.001932 2.73329 2.44990 12.30746 0.026788 -0.012692 0.003024 3.32312 8.74169 20.47971 -0.018245 -0.003256 0.003555 3.91487 0.35589 11.77161 0.009849 -0.039306 -0.034955 6.92836 3.79140 20.47971 -0.018245 -0.003256 0.003555 0.30963 5.30618 11.77161 0.009849 -0.039306 -0.034955 3.11122 9.34256 18.13890 -0.006498 -0.010034 0.010131 3.58637 0.99348 14.09727 0.009558 0.006903 0.002059 6.71646 4.39226 18.13890 -0.006498 -0.010034 0.010131 -0.01886 5.94378 14.09727 0.009558 0.006903 0.002059 2.07784 7.27761 18.95030 -0.005631 0.000189 -0.000649 5.13482 2.27913 12.70289 -0.025625 -0.007278 -0.003443 5.68308 2.32731 18.95030 -0.005631 0.000189 -0.000649 1.52959 7.22943 12.70289 -0.025625 -0.007278 -0.003443 1.13466 0.61336 16.57133 0.014094 -0.020156 -0.003068 5.43936 8.79121 14.20929 -0.002958 -0.006243 0.011465 4.73989 5.56366 16.57133 0.014094 -0.020156 -0.003068 1.83412 3.84091 14.20929 -0.002958 -0.006243 0.011465 1.85683 5.15407 16.63703 -0.012535 -0.047406 -0.002431 4.90666 4.59954 13.88676 -0.005992 -0.007020 -0.001434 5.46206 0.20378 16.63703 -0.012535 -0.047406 -0.002431 1.30142 9.54983 13.88676 -0.005992 -0.007020 -0.001434 0.53888 7.70890 15.88520 -0.010834 0.000539 -0.005939 6.71851 1.88340 14.64408 0.019271 0.017129 0.007192 4.14412 2.75861 15.88520 -0.010834 0.000539 -0.005939 3.11327 6.83369 14.64408 0.019271 0.017129 0.007192 1.26486 0.58720 20.65390 0.001167 0.018207 0.002415 1.24288 7.88363 21.99251 -0.008891 -0.015621 0.002963 4.87009 5.53749 20.65390 0.001167 0.018207 0.002415 4.84811 2.93333 21.99251 -0.008891 -0.015621 0.002963 1.75983 5.50310 20.76895 0.000015 0.017168 0.003439 1.83648 2.91473 21.98342 0.009556 -0.016347 -0.001380 5.36507 0.55281 20.76895 0.000015 0.017168 0.003439 5.44172 7.86502 21.98342 0.009556 -0.016347 -0.001380 3.43064 5.11757 23.15278 -0.019805 0.021646 -0.004412 3.30259 3.38349 19.39377 0.011902 -0.003399 0.001723 7.03588 0.16728 23.15278 -0.019805 0.021646 -0.004412 6.90782 8.33378 19.39377 0.011902 -0.003399 0.001723 0.93817 1.34480 17.18251 -0.006533 0.016847 0.010591 5.77046 8.25594 13.37435 -0.002147 0.003359 -0.007995 4.54340 6.29509 17.18251 -0.006533 0.016847 0.010591 2.16522 3.30564 13.37435 -0.002147 0.003359 -0.007995 1.85965 0.10140 16.97983 -0.010077 0.006007 -0.002454 4.75284 9.44474 13.91347 0.009033 -0.008739 -0.005139 5.46489 5.05170 16.97983 -0.010077 0.006007 -0.002454 1.14761 4.49444 13.91347 0.009033 -0.008739 -0.005139 1.14241 4.58468 16.29182 0.026459 0.016695 0.011293 5.75731 5.12757 13.91905 0.005617 -0.000207 0.000546 4.74764 9.53498 16.29182 0.026459 0.016695 0.011293 2.15207 0.17727 13.91905 0.005617 -0.000207 0.000546 1.47687 6.06233 16.55507 -0.002159 0.020277 -0.003447 5.00543 3.83763 13.24294 0.003026 0.006287 0.005399 5.08211 1.11203 16.55507 -0.002159 0.020277 -0.003447 1.40019 8.78793 13.24294 0.003026 0.006287 0.005399 1.43419 7.87589 15.50754 0.008007 -0.002367 -0.002305 6.11581 1.99285 13.80264 -0.003548 -0.002920 -0.004432 5.03943 2.92560 15.50754 0.008007 -0.002367 -0.002305 2.51058 6.94315 13.80264 -0.003548 -0.002920 -0.004432 0.18416 7.02719 15.17857 0.005431 0.005935 0.005706 0.33904 2.36654 14.43585 -0.009723 -0.010559 0.005790 3.78939 2.07690 15.17857 0.005431 0.005935 0.005706 3.94428 7.31684 14.43585 -0.009723 -0.010559 0.005790 1.11149 1.18558 19.85912 -0.011412 -0.011216 -0.006510 1.20596 6.94669 21.66064 0.005617 0.004543 -0.001425 4.71673 6.13587 19.85912 -0.011412 -0.011216 -0.006510 4.81120 1.99640 21.66064 0.005617 0.004543 -0.001425 2.08771 0.06150 20.45595 -0.003055 -0.008611 0.000706 2.08424 8.19847 21.55643 0.008940 0.002720 -0.001631 5.69295 5.01180 20.45595 -0.003055 -0.008611 0.000706 5.68948 3.24817 21.55643 0.008940 0.002720 -0.001631 0.94901 4.96055 20.54903 -0.000838 -0.007751 -0.006310 0.98872 3.21674 21.56282 -0.015535 -0.002953 -0.010032 4.55424 0.01025 20.54903 -0.000838 -0.007751 -0.006310 4.59396 8.16704 21.56282 -0.015535 -0.002953 -0.010032 1.92608 6.10223 19.95839 0.002352 -0.009391 -0.004700 1.84210 1.96484 21.69812 -0.010054 0.014580 0.005885 5.53131 1.15194 19.95839 0.002352 -0.009391 -0.004700 5.44734 6.91514 21.69812 -0.010054 0.014580 0.005885 2.73755 5.75309 23.40212 0.004621 0.005367 -0.008550 2.48085 3.17811 18.88941 -0.008195 -0.002871 -0.012381 6.34279 0.80280 23.40212 0.004621 0.005367 -0.008550 6.08608 8.12840 18.88941 -0.008195 -0.002871 -0.012381 -0.11066 -0.47915 23.87640 -0.011342 -0.006504 0.004194 0.48442 7.98811 18.90731 -0.013060 0.004205 -0.000784 3.49457 4.47115 23.87640 -0.011342 -0.006504 0.004194 4.08966 3.03781 18.90731 -0.013060 0.004205 -0.000784 ----------------------------------------------------------------------------------- total drift: 0.000483 0.000747 -0.001780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7864817120 eV energy without entropy= -504.7864817114 energy(sigma->0) = -504.78648171 d Force = 0.1376838E-03[ 0.582E-05, 0.270E-03] d Energy = 0.1514044E-03-0.137E-04 d Force =-0.3239849E+01[-0.324E+01,-0.324E+01] d Ewald =-0.3239848E+01-0.101E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1237633E-03 (-0.1279067E-01) number of electron 320.0000007 magnetization augmentation part 24.2936954 magnetization free energy = -0.499470564368E+03 energy without entropy= -0.499470564367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2335943E-03 (-0.2874641E-03) number of electron 320.0000007 magnetization augmentation part 24.2931457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 1.0657 free energy = -0.499470797962E+03 energy without entropy= -0.499470797962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2586667E-04 (-0.9050484E-05) number of electron 320.0000007 magnetization augmentation part 24.2934653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 1.0012 1.8547 free energy = -0.499470772096E+03 energy without entropy= -0.499470772095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4044279E-05 (-0.4364329E-05) number of electron 320.0000007 magnetization augmentation part 24.2934653 magnetization free energy = -0.499470768051E+03 energy without entropy= -0.499470768051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.6112 4 -44.6112 5-100.0789 6 -96.0267 7-100.0789 8 -96.0267 9 -79.8469 10 -75.6956 11 -79.8469 12 -75.6956 13 -80.1753 14 -75.2934 15 -80.1753 16 -75.2934 17 -79.4114 18 -76.1764 19 -79.4114 20 -76.1764 21 -79.7655 22 -75.9295 23 -79.7655 24 -75.9295 25 -78.5520 26 -77.0890 27 -78.5520 28 -77.0890 29 -78.4250 30 -76.6498 31 -78.4250 32 -76.6498 33 -77.5538 34 -77.2925 35 -77.5538 36 -77.2925 37 -80.7488 38 -80.7424 39 -80.7488 40 -80.7424 41 -80.7085 42 -80.5722 43 -80.7085 44 -80.5722 45 -81.6540 46 -79.9004 47 -81.6540 48 -79.9004 49 -42.4915 50 -39.3740 51 -42.4915 52 -39.3740 53 -42.3241 54 -40.5128 55 -42.3241 56 -40.5128 57 -42.2939 58 -39.8446 59 -42.2939 60 -39.8446 61 -41.8870 62 -39.7569 63 -41.8870 64 -39.7569 65 -41.3810 66 -39.7068 67 -41.3810 68 -39.7068 69 -40.0230 70 -41.0166 71 -40.0230 72 -41.0166 73 -43.7526 74 -44.1882 75 -43.7526 76 -44.1882 77 -44.1119 78 -44.1284 79 -44.1119 80 -44.1284 81 -44.0313 82 -44.1085 83 -44.0313 84 -44.1085 85 -43.4566 86 -44.0442 87 -43.4566 88 -44.0442 89 -45.5087 90 -43.2930 91 -45.5087 92 -43.2930 93 -45.4769 94 -43.2425 95 -45.4769 96 -43.2425 E-fermi : -1.7125 XC(G=0): -4.2404 alpha+bet : -3.1374 Fermi energy: -1.7124942805 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5271 2.00000 2 -28.5092 2.00000 3 -26.3570 2.00000 4 -26.3476 2.00000 5 -25.7244 2.00000 6 -25.6280 2.00000 7 -25.5233 2.00000 8 -25.4439 2.00000 9 -25.4216 2.00000 10 -25.1903 2.00000 11 -25.0682 2.00000 12 -25.0221 2.00000 13 -24.6210 2.00000 14 -24.6143 2.00000 15 -24.4386 2.00000 16 -24.4166 2.00000 17 -24.3905 2.00000 18 -24.3706 2.00000 19 -24.3276 2.00000 20 -24.3152 2.00000 21 -24.1415 2.00000 22 -24.0378 2.00000 23 -23.3169 2.00000 24 -23.2924 2.00000 25 -23.1531 2.00000 26 -23.1509 2.00000 27 -22.1747 2.00000 28 -22.1745 2.00000 29 -21.8301 2.00000 30 -21.8218 2.00000 31 -21.6217 2.00000 32 -21.5376 2.00000 33 -21.3071 2.00000 34 -21.1973 2.00000 35 -20.3752 2.00000 36 -20.3132 2.00000 37 -20.2823 2.00000 38 -20.2537 2.00000 39 -20.1079 2.00000 40 -20.0315 2.00000 41 -14.8401 2.00000 42 -14.4441 2.00000 43 -14.2142 2.00000 44 -14.1914 2.00000 45 -13.8599 2.00000 46 -13.7347 2.00000 47 -13.4697 2.00000 48 -13.1406 2.00000 49 -12.9679 2.00000 50 -12.8486 2.00000 51 -12.8388 2.00000 52 -12.8103 2.00000 53 -12.6085 2.00000 54 -12.5742 2.00000 55 -12.0663 2.00000 56 -11.8553 2.00000 57 -11.7720 2.00000 58 -11.6369 2.00000 59 -11.5826 2.00000 60 -11.3394 2.00000 61 -11.3090 2.00000 62 -11.2220 2.00000 63 -11.0321 2.00000 64 -10.8578 2.00000 65 -10.8160 2.00000 66 -10.7205 2.00000 67 -10.6997 2.00000 68 -10.6902 2.00000 69 -10.5862 2.00000 70 -10.4759 2.00000 71 -10.4049 2.00000 72 -10.2356 2.00000 73 -10.1684 2.00000 74 -10.0550 2.00000 75 -10.0337 2.00000 76 -10.0183 2.00000 77 -9.9774 2.00000 78 -9.7813 2.00000 79 -9.7547 2.00000 80 -9.7496 2.00000 81 -9.7359 2.00000 82 -9.6147 2.00000 83 -9.6100 2.00000 84 -9.4870 2.00000 85 -9.1730 2.00000 86 -8.8799 2.00000 87 -8.7217 2.00000 88 -8.6893 2.00000 89 -8.5066 2.00000 90 -8.4875 2.00000 91 -8.4826 2.00000 92 -8.3566 2.00000 93 -8.3565 2.00000 94 -8.3199 2.00000 95 -8.2113 2.00000 96 -8.1588 2.00000 97 -8.0898 2.00000 98 -8.0840 2.00000 99 -7.9725 2.00000 100 -7.9693 2.00000 101 -7.9089 2.00000 102 -7.9048 2.00000 103 -7.8920 2.00000 104 -7.8406 2.00000 105 -7.8158 2.00000 106 -7.8112 2.00000 107 -7.7482 2.00000 108 -7.7395 2.00000 109 -7.7219 2.00000 110 -7.5277 2.00000 111 -7.5137 2.00000 112 -7.4778 2.00000 113 -7.4572 2.00000 114 -7.3166 2.00000 115 -7.1378 2.00000 116 -6.9385 2.00000 117 -6.8032 2.00000 118 -6.7774 2.00000 119 -6.7598 2.00000 120 -6.7173 2.00000 121 -6.7125 2.00000 122 -6.6805 2.00000 123 -6.4909 2.00000 124 -6.4876 2.00000 125 -6.3373 2.00000 126 -6.3226 2.00000 127 -6.2322 2.00000 128 -6.2297 2.00000 129 -6.1820 2.00000 130 -6.0510 2.00000 131 -6.0383 2.00000 132 -5.9774 2.00000 133 -5.3870 2.00000 134 -5.3202 2.00000 135 -5.3196 2.00000 136 -5.2081 2.00000 137 -5.0388 2.00000 138 -4.9757 2.00000 139 -4.8485 2.00000 140 -4.7630 2.00000 141 -4.5068 2.00000 142 -4.4834 2.00000 143 -4.4293 2.00000 144 -4.2847 2.00000 145 -4.2677 2.00000 146 -4.1551 2.00000 147 -3.9270 2.00000 148 -3.9034 2.00000 149 -3.8032 2.00000 150 -3.7996 2.00000 151 -3.6968 2.00000 152 -3.6783 2.00000 153 -3.5636 2.00000 154 -3.4290 2.00000 155 -2.4630 2.00000 156 -2.4007 2.00000 157 -2.2480 2.00000 158 -2.1453 2.00000 159 -1.9423 2.00000 160 -1.9166 2.00000 161 -1.5114 0.00000 162 -0.2946 0.00000 163 -0.0040 0.00000 164 0.3583 0.00000 165 1.0307 0.00000 166 1.2513 0.00000 167 1.5043 0.00000 168 1.8425 0.00000 169 1.9635 0.00000 170 1.9761 0.00000 171 1.9917 0.00000 172 2.2428 0.00000 173 2.4553 0.00000 174 2.5004 0.00000 175 2.6882 0.00000 176 2.7765 0.00000 177 2.8711 0.00000 178 2.9503 0.00000 179 2.9920 0.00000 180 3.0119 0.00000 181 3.0121 0.00000 182 3.1667 0.00000 183 3.1971 0.00000 184 3.2864 0.00000 185 3.3816 0.00000 186 3.4791 0.00000 187 3.5497 0.00000 188 3.7356 0.00000 189 3.7638 0.00000 190 3.7914 0.00000 191 3.8082 0.00000 192 3.9445 0.00000 193 4.1256 0.00000 194 4.1319 0.00000 195 4.1553 0.00000 196 4.2135 0.00000 197 4.2833 0.00000 198 4.4540 0.00000 199 4.5054 0.00000 200 4.6153 0.00000 201 4.7097 0.00000 202 4.9634 0.00000 203 4.9758 0.00000 204 5.0415 0.00000 205 5.1661 0.00000 206 5.2381 0.00000 207 5.2762 0.00000 208 5.2925 0.00000 209 5.3215 0.00000 210 5.3577 0.00000 211 5.4696 0.00000 212 5.5051 0.00000 213 5.5583 0.00000 214 5.5844 0.00000 215 5.6431 0.00000 216 5.6455 0.00000 217 5.7414 0.00000 218 5.7907 0.00000 219 5.8052 0.00000 220 5.8714 0.00000 221 5.8911 0.00000 222 5.9654 0.00000 223 5.9655 0.00000 224 6.0710 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5205 2.00000 2 -28.5115 2.00000 3 -26.3542 2.00000 4 -26.3496 2.00000 5 -25.7057 2.00000 6 -25.6595 2.00000 7 -25.5006 2.00000 8 -25.4625 2.00000 9 -25.3741 2.00000 10 -25.2592 2.00000 11 -25.0612 2.00000 12 -25.0393 2.00000 13 -24.6779 2.00000 14 -24.6655 2.00000 15 -24.4347 2.00000 16 -24.4318 2.00000 17 -24.4216 2.00000 18 -24.4200 2.00000 19 -24.2157 2.00000 20 -24.1851 2.00000 21 -24.1194 2.00000 22 -24.0430 2.00000 23 -23.3120 2.00000 24 -23.2996 2.00000 25 -23.1525 2.00000 26 -23.1515 2.00000 27 -22.1718 2.00000 28 -22.1714 2.00000 29 -21.8578 2.00000 30 -21.8567 2.00000 31 -21.5769 2.00000 32 -21.5345 2.00000 33 -21.2714 2.00000 34 -21.2196 2.00000 35 -20.3565 2.00000 36 -20.3205 2.00000 37 -20.2874 2.00000 38 -20.2780 2.00000 39 -20.0826 2.00000 40 -20.0446 2.00000 41 -14.8137 2.00000 42 -14.6373 2.00000 43 -14.2088 2.00000 44 -14.1969 2.00000 45 -13.8654 2.00000 46 -13.7869 2.00000 47 -13.3274 2.00000 48 -13.2707 2.00000 49 -13.0879 2.00000 50 -13.0258 2.00000 51 -12.7855 2.00000 52 -12.7586 2.00000 53 -12.5818 2.00000 54 -12.5132 2.00000 55 -11.9805 2.00000 56 -11.9287 2.00000 57 -11.5993 2.00000 58 -11.5254 2.00000 59 -11.4889 2.00000 60 -11.2873 2.00000 61 -11.2587 2.00000 62 -11.2315 2.00000 63 -10.9801 2.00000 64 -10.8715 2.00000 65 -10.8172 2.00000 66 -10.7711 2.00000 67 -10.7350 2.00000 68 -10.6422 2.00000 69 -10.5727 2.00000 70 -10.4840 2.00000 71 -10.2951 2.00000 72 -10.2186 2.00000 73 -10.1067 2.00000 74 -10.0758 2.00000 75 -10.0384 2.00000 76 -9.9968 2.00000 77 -9.9717 2.00000 78 -9.9672 2.00000 79 -9.7749 2.00000 80 -9.7575 2.00000 81 -9.6901 2.00000 82 -9.5862 2.00000 83 -9.5577 2.00000 84 -9.4574 2.00000 85 -9.1254 2.00000 86 -8.8839 2.00000 87 -8.8103 2.00000 88 -8.7113 2.00000 89 -8.5726 2.00000 90 -8.5464 2.00000 91 -8.3938 2.00000 92 -8.3640 2.00000 93 -8.3178 2.00000 94 -8.2848 2.00000 95 -8.2074 2.00000 96 -8.1263 2.00000 97 -8.0978 2.00000 98 -8.0888 2.00000 99 -8.0569 2.00000 100 -8.0338 2.00000 101 -8.0104 2.00000 102 -7.9724 2.00000 103 -7.9348 2.00000 104 -7.8288 2.00000 105 -7.8112 2.00000 106 -7.7582 2.00000 107 -7.7412 2.00000 108 -7.7033 2.00000 109 -7.6529 2.00000 110 -7.5356 2.00000 111 -7.5011 2.00000 112 -7.4952 2.00000 113 -7.4549 2.00000 114 -7.4477 2.00000 115 -7.0730 2.00000 116 -7.0289 2.00000 117 -6.8279 2.00000 118 -6.8151 2.00000 119 -6.7338 2.00000 120 -6.7161 2.00000 121 -6.6829 2.00000 122 -6.6361 2.00000 123 -6.4200 2.00000 124 -6.4073 2.00000 125 -6.3448 2.00000 126 -6.3324 2.00000 127 -6.2851 2.00000 128 -6.2045 2.00000 129 -6.1803 2.00000 130 -6.1624 2.00000 131 -6.0917 2.00000 132 -6.0678 2.00000 133 -5.3946 2.00000 134 -5.3631 2.00000 135 -5.3031 2.00000 136 -5.2184 2.00000 137 -5.0141 2.00000 138 -4.9776 2.00000 139 -4.8321 2.00000 140 -4.7968 2.00000 141 -4.4999 2.00000 142 -4.4990 2.00000 143 -4.3697 2.00000 144 -4.3115 2.00000 145 -4.2727 2.00000 146 -4.2304 2.00000 147 -3.9409 2.00000 148 -3.9337 2.00000 149 -3.7831 2.00000 150 -3.7680 2.00000 151 -3.6988 2.00000 152 -3.6986 2.00000 153 -3.5197 2.00000 154 -3.4528 2.00000 155 -2.4338 2.00000 156 -2.4043 2.00000 157 -2.2188 2.00000 158 -2.1680 2.00000 159 -1.9430 2.00000 160 -1.9308 2.00000 161 -1.1638 0.00000 162 -0.4519 0.00000 163 0.3405 0.00000 164 0.4468 0.00000 165 0.7437 0.00000 166 1.1685 0.00000 167 1.5002 0.00000 168 1.6315 0.00000 169 1.8091 0.00000 170 1.8551 0.00000 171 2.1872 0.00000 172 2.3466 0.00000 173 2.4690 0.00000 174 2.4841 0.00000 175 2.5918 0.00000 176 2.7382 0.00000 177 2.7772 0.00000 178 2.9196 0.00000 179 3.0766 0.00000 180 3.0886 0.00000 181 3.1333 0.00000 182 3.1639 0.00000 183 3.3055 0.00000 184 3.3782 0.00000 185 3.3853 0.00000 186 3.4791 0.00000 187 3.5330 0.00000 188 3.6857 0.00000 189 3.7856 0.00000 190 3.8280 0.00000 191 3.9030 0.00000 192 4.0458 0.00000 193 4.1947 0.00000 194 4.2376 0.00000 195 4.2896 0.00000 196 4.3698 0.00000 197 4.4482 0.00000 198 4.5189 0.00000 199 4.6181 0.00000 200 4.6399 0.00000 201 4.8001 0.00000 202 4.8151 0.00000 203 4.8769 0.00000 204 4.9917 0.00000 205 5.0244 0.00000 206 5.1153 0.00000 207 5.1283 0.00000 208 5.2175 0.00000 209 5.2897 0.00000 210 5.4065 0.00000 211 5.4246 0.00000 212 5.4868 0.00000 213 5.5385 0.00000 214 5.5538 0.00000 215 5.6408 0.00000 216 5.6490 0.00000 217 5.7530 0.00000 218 5.7884 0.00000 219 5.8072 0.00000 220 5.8444 0.00000 221 5.9057 0.00000 222 5.9276 0.00000 223 6.0202 0.00000 224 6.0289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5182 2.00000 2 -28.5182 2.00000 3 -26.3522 2.00000 4 -26.3522 2.00000 5 -25.6707 2.00000 6 -25.6707 2.00000 7 -25.5422 2.00000 8 -25.5422 2.00000 9 -25.2212 2.00000 10 -25.2212 2.00000 11 -25.0822 2.00000 12 -25.0822 2.00000 13 -24.6162 2.00000 14 -24.6162 2.00000 15 -24.4277 2.00000 16 -24.4277 2.00000 17 -24.3801 2.00000 18 -24.3801 2.00000 19 -24.3222 2.00000 20 -24.3222 2.00000 21 -24.0851 2.00000 22 -24.0851 2.00000 23 -23.3051 2.00000 24 -23.3051 2.00000 25 -23.1521 2.00000 26 -23.1521 2.00000 27 -22.1746 2.00000 28 -22.1746 2.00000 29 -21.8274 2.00000 30 -21.8274 2.00000 31 -21.5775 2.00000 32 -21.5775 2.00000 33 -21.2565 2.00000 34 -21.2565 2.00000 35 -20.3401 2.00000 36 -20.3401 2.00000 37 -20.2672 2.00000 38 -20.2672 2.00000 39 -20.0708 2.00000 40 -20.0708 2.00000 41 -14.6943 2.00000 42 -14.6943 2.00000 43 -14.2030 2.00000 44 -14.2030 2.00000 45 -13.6261 2.00000 46 -13.6261 2.00000 47 -13.4363 2.00000 48 -13.4363 2.00000 49 -12.9137 2.00000 50 -12.9137 2.00000 51 -12.8231 2.00000 52 -12.8231 2.00000 53 -12.6324 2.00000 54 -12.6324 2.00000 55 -11.9123 2.00000 56 -11.9123 2.00000 57 -11.6468 2.00000 58 -11.6468 2.00000 59 -11.4859 2.00000 60 -11.4859 2.00000 61 -11.2911 2.00000 62 -11.2911 2.00000 63 -10.9193 2.00000 64 -10.9193 2.00000 65 -10.7744 2.00000 66 -10.7744 2.00000 67 -10.7488 2.00000 68 -10.7488 2.00000 69 -10.5700 2.00000 70 -10.5700 2.00000 71 -10.2950 2.00000 72 -10.2950 2.00000 73 -10.0877 2.00000 74 -10.0877 2.00000 75 -10.0237 2.00000 76 -10.0237 2.00000 77 -9.8364 2.00000 78 -9.8364 2.00000 79 -9.7312 2.00000 80 -9.7312 2.00000 81 -9.7060 2.00000 82 -9.7060 2.00000 83 -9.5738 2.00000 84 -9.5738 2.00000 85 -8.9941 2.00000 86 -8.9941 2.00000 87 -8.7020 2.00000 88 -8.7020 2.00000 89 -8.5118 2.00000 90 -8.5118 2.00000 91 -8.4490 2.00000 92 -8.4490 2.00000 93 -8.3302 2.00000 94 -8.3302 2.00000 95 -8.1521 2.00000 96 -8.1521 2.00000 97 -8.0896 2.00000 98 -8.0896 2.00000 99 -8.0160 2.00000 100 -8.0160 2.00000 101 -7.9501 2.00000 102 -7.9501 2.00000 103 -7.8472 2.00000 104 -7.8472 2.00000 105 -7.7577 2.00000 106 -7.7577 2.00000 107 -7.7293 2.00000 108 -7.7293 2.00000 109 -7.5673 2.00000 110 -7.5673 2.00000 111 -7.4871 2.00000 112 -7.4871 2.00000 113 -7.4495 2.00000 114 -7.4495 2.00000 115 -7.0860 2.00000 116 -7.0860 2.00000 117 -6.8740 2.00000 118 -6.8740 2.00000 119 -6.7116 2.00000 120 -6.7116 2.00000 121 -6.6743 2.00000 122 -6.6743 2.00000 123 -6.4425 2.00000 124 -6.4425 2.00000 125 -6.3084 2.00000 126 -6.3084 2.00000 127 -6.2094 2.00000 128 -6.2094 2.00000 129 -6.1531 2.00000 130 -6.1531 2.00000 131 -6.0143 2.00000 132 -6.0143 2.00000 133 -5.3316 2.00000 134 -5.3316 2.00000 135 -5.2556 2.00000 136 -5.2556 2.00000 137 -5.0214 2.00000 138 -5.0214 2.00000 139 -4.7989 2.00000 140 -4.7989 2.00000 141 -4.4841 2.00000 142 -4.4841 2.00000 143 -4.3320 2.00000 144 -4.3320 2.00000 145 -4.2605 2.00000 146 -4.2605 2.00000 147 -3.9307 2.00000 148 -3.9307 2.00000 149 -3.7695 2.00000 150 -3.7695 2.00000 151 -3.7178 2.00000 152 -3.7178 2.00000 153 -3.4890 2.00000 154 -3.4890 2.00000 155 -2.4235 2.00000 156 -2.4235 2.00000 157 -2.1964 2.00000 158 -2.1964 2.00000 159 -1.9351 2.00000 160 -1.9351 2.00000 161 -1.0884 0.00000 162 -1.0884 0.00000 163 0.4054 0.00000 164 0.4054 0.00000 165 1.2287 0.00000 166 1.2287 0.00000 167 1.5736 0.00000 168 1.5736 0.00000 169 1.9025 0.00000 170 1.9025 0.00000 171 2.1617 0.00000 172 2.1617 0.00000 173 2.4801 0.00000 174 2.4801 0.00000 175 2.6537 0.00000 176 2.6537 0.00000 177 2.9101 0.00000 178 2.9101 0.00000 179 3.0150 0.00000 180 3.0150 0.00000 181 3.1119 0.00000 182 3.1119 0.00000 183 3.2337 0.00000 184 3.2337 0.00000 185 3.4219 0.00000 186 3.4219 0.00000 187 3.5913 0.00000 188 3.5913 0.00000 189 3.7281 0.00000 190 3.7281 0.00000 191 3.9284 0.00000 192 3.9284 0.00000 193 4.2826 0.00000 194 4.2826 0.00000 195 4.3915 0.00000 196 4.3915 0.00000 197 4.4957 0.00000 198 4.4957 0.00000 199 4.6142 0.00000 200 4.6142 0.00000 201 4.7786 0.00000 202 4.7786 0.00000 203 4.9438 0.00000 204 4.9438 0.00000 205 4.9989 0.00000 206 4.9989 0.00000 207 5.1999 0.00000 208 5.1999 0.00000 209 5.2278 0.00000 210 5.2278 0.00000 211 5.4530 0.00000 212 5.4530 0.00000 213 5.5322 0.00000 214 5.5322 0.00000 215 5.6224 0.00000 216 5.6224 0.00000 217 5.7034 0.00000 218 5.7034 0.00000 219 5.8357 0.00000 220 5.8357 0.00000 221 5.9172 0.00000 222 5.9172 0.00000 223 5.9753 0.00000 224 5.9753 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5162 2.00000 2 -28.5158 2.00000 3 -26.3529 2.00000 4 -26.3507 2.00000 5 -25.6648 2.00000 6 -25.6513 2.00000 7 -25.5663 2.00000 8 -25.5577 2.00000 9 -25.2175 2.00000 10 -25.2002 2.00000 11 -25.1019 2.00000 12 -25.0968 2.00000 13 -24.6829 2.00000 14 -24.6791 2.00000 15 -24.4312 2.00000 16 -24.4275 2.00000 17 -24.4259 2.00000 18 -24.4186 2.00000 19 -24.2027 2.00000 20 -24.2017 2.00000 21 -24.0771 2.00000 22 -24.0734 2.00000 23 -23.3127 2.00000 24 -23.2983 2.00000 25 -23.1536 2.00000 26 -23.1513 2.00000 27 -22.1736 2.00000 28 -22.1696 2.00000 29 -21.8655 2.00000 30 -21.8543 2.00000 31 -21.5651 2.00000 32 -21.5329 2.00000 33 -21.2765 2.00000 34 -21.2225 2.00000 35 -20.3581 2.00000 36 -20.3214 2.00000 37 -20.2817 2.00000 38 -20.2809 2.00000 39 -20.0897 2.00000 40 -20.0375 2.00000 41 -14.7667 2.00000 42 -14.7200 2.00000 43 -14.2114 2.00000 44 -14.1945 2.00000 45 -13.7402 2.00000 46 -13.7235 2.00000 47 -13.4133 2.00000 48 -13.3616 2.00000 49 -13.0877 2.00000 50 -13.0475 2.00000 51 -12.8151 2.00000 52 -12.7496 2.00000 53 -12.5562 2.00000 54 -12.5537 2.00000 55 -11.8636 2.00000 56 -11.7759 2.00000 57 -11.6847 2.00000 58 -11.6553 2.00000 59 -11.4486 2.00000 60 -11.3270 2.00000 61 -11.3023 2.00000 62 -11.1423 2.00000 63 -10.9748 2.00000 64 -10.8864 2.00000 65 -10.8102 2.00000 66 -10.8033 2.00000 67 -10.7509 2.00000 68 -10.6615 2.00000 69 -10.6025 2.00000 70 -10.4414 2.00000 71 -10.2434 2.00000 72 -10.2231 2.00000 73 -10.0835 2.00000 74 -10.0789 2.00000 75 -10.0363 2.00000 76 -9.9907 2.00000 77 -9.9788 2.00000 78 -9.9411 2.00000 79 -9.7404 2.00000 80 -9.6851 2.00000 81 -9.6844 2.00000 82 -9.6795 2.00000 83 -9.5479 2.00000 84 -9.5310 2.00000 85 -9.0754 2.00000 86 -9.0225 2.00000 87 -8.7525 2.00000 88 -8.7406 2.00000 89 -8.6195 2.00000 90 -8.5565 2.00000 91 -8.3971 2.00000 92 -8.3700 2.00000 93 -8.2918 2.00000 94 -8.2835 2.00000 95 -8.1694 2.00000 96 -8.1677 2.00000 97 -8.1074 2.00000 98 -8.0981 2.00000 99 -8.0487 2.00000 100 -8.0458 2.00000 101 -7.9834 2.00000 102 -7.9714 2.00000 103 -7.8838 2.00000 104 -7.8474 2.00000 105 -7.7746 2.00000 106 -7.7538 2.00000 107 -7.6643 2.00000 108 -7.6574 2.00000 109 -7.5856 2.00000 110 -7.5681 2.00000 111 -7.5548 2.00000 112 -7.4712 2.00000 113 -7.4534 2.00000 114 -7.4056 2.00000 115 -7.1743 2.00000 116 -7.0293 2.00000 117 -6.9793 2.00000 118 -6.7626 2.00000 119 -6.7358 2.00000 120 -6.7201 2.00000 121 -6.6686 2.00000 122 -6.6453 2.00000 123 -6.4650 2.00000 124 -6.3831 2.00000 125 -6.3531 2.00000 126 -6.2809 2.00000 127 -6.2625 2.00000 128 -6.2230 2.00000 129 -6.1819 2.00000 130 -6.1699 2.00000 131 -6.0810 2.00000 132 -6.0700 2.00000 133 -5.4224 2.00000 134 -5.3384 2.00000 135 -5.2921 2.00000 136 -5.1951 2.00000 137 -5.0203 2.00000 138 -4.9543 2.00000 139 -4.8415 2.00000 140 -4.8316 2.00000 141 -4.5340 2.00000 142 -4.4253 2.00000 143 -4.3912 2.00000 144 -4.3308 2.00000 145 -4.2523 2.00000 146 -4.2344 2.00000 147 -3.9422 2.00000 148 -3.9263 2.00000 149 -3.8235 2.00000 150 -3.7415 2.00000 151 -3.7108 2.00000 152 -3.7083 2.00000 153 -3.5012 2.00000 154 -3.4503 2.00000 155 -2.4442 2.00000 156 -2.4036 2.00000 157 -2.2263 2.00000 158 -2.1545 2.00000 159 -1.9431 2.00000 160 -1.9265 2.00000 161 -0.8943 0.00000 162 -0.7510 0.00000 163 0.2163 0.00000 164 0.3122 0.00000 165 0.9301 0.00000 166 1.0795 0.00000 167 1.5347 0.00000 168 1.6878 0.00000 169 2.0566 0.00000 170 2.0982 0.00000 171 2.1495 0.00000 172 2.2972 0.00000 173 2.4745 0.00000 174 2.5611 0.00000 175 2.6589 0.00000 176 2.6743 0.00000 177 2.8346 0.00000 178 2.9273 0.00000 179 3.0010 0.00000 180 3.1235 0.00000 181 3.1440 0.00000 182 3.1695 0.00000 183 3.2501 0.00000 184 3.2654 0.00000 185 3.3421 0.00000 186 3.4401 0.00000 187 3.5865 0.00000 188 3.6178 0.00000 189 3.7046 0.00000 190 3.7162 0.00000 191 3.8977 0.00000 192 3.9220 0.00000 193 4.1642 0.00000 194 4.1705 0.00000 195 4.3279 0.00000 196 4.4015 0.00000 197 4.4920 0.00000 198 4.5012 0.00000 199 4.6619 0.00000 200 4.6956 0.00000 201 4.7980 0.00000 202 4.8357 0.00000 203 4.8528 0.00000 204 4.9723 0.00000 205 5.0041 0.00000 206 5.0073 0.00000 207 5.0590 0.00000 208 5.1917 0.00000 209 5.2556 0.00000 210 5.3447 0.00000 211 5.4171 0.00000 212 5.4905 0.00000 213 5.5919 0.00000 214 5.6057 0.00000 215 5.6495 0.00000 216 5.6614 0.00000 217 5.6912 0.00000 218 5.7288 0.00000 219 5.7725 0.00000 220 5.8433 0.00000 221 5.8743 0.00000 222 5.8786 0.00000 223 5.9423 0.00000 224 6.0130 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289036 Edisp (eV): -5.31620 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78827.93472 79231.66794-85743.53615 -394.70449 385.22428 322.51911 Hartree 83609.52287 83946.24767-77984.19386 -201.35171 188.10710 187.30456 E(xc) -1470.76604 -1470.12069 -1473.78557 -0.94515 1.03303 0.86651 Local ************************159363.09054 559.21268 -534.19601 -482.94302 n-local -843.02082 -835.57554 -856.93228 -2.92506 0.77554 1.10698 augment 207.29112 208.74713 219.94567 2.35287 -2.54102 -1.64564 Kinetic 6070.64528 6078.23714 6265.45906 38.72926 -37.98887 -28.15828 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72445 -6.48253 -5.85171 0.08251 -0.11150 -0.01246 ------------------------------------------------------------------------------------- Total 3.22189 1.02252 -3.06565 0.45091 0.30255 -0.96223 in kB 2.78114 0.88264 -2.64627 0.38922 0.26116 -0.83060 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.324E+01 0.164E+01 0.145E+03 -.264E+01 -.111E+01 -.146E+03 -.596E+00 -.540E+00 0.151E+01 -.835E-04 -.116E-03 0.949E-03 0.324E+01 0.164E+01 0.145E+03 -.264E+01 -.111E+01 -.146E+03 -.596E+00 -.540E+00 0.151E+01 -.835E-04 -.116E-03 0.949E-03 -.126E+00 0.415E+00 -.279E+03 -.979E-01 -.105E+01 0.278E+03 0.230E+00 0.656E+00 0.108E+01 -.276E-03 0.346E-04 -.783E-03 -.126E+00 0.415E+00 -.279E+03 -.979E-01 -.105E+01 0.278E+03 0.230E+00 0.656E+00 0.108E+01 -.276E-03 0.346E-04 -.783E-03 -.906E+01 -.621E+01 -.290E+03 0.776E+01 0.776E+01 0.284E+03 0.129E+01 -.153E+01 0.593E+01 0.298E-02 0.670E-03 -.207E-02 0.517E+01 0.267E+01 0.992E+03 -.638E+01 -.555E+01 -.999E+03 0.122E+01 0.288E+01 0.613E+01 0.136E-02 -.140E-02 0.729E-02 -.906E+01 -.621E+01 -.290E+03 0.776E+01 0.776E+01 0.284E+03 0.129E+01 -.153E+01 0.593E+01 0.298E-02 0.670E-03 -.207E-02 0.517E+01 0.267E+01 0.992E+03 -.638E+01 -.555E+01 -.999E+03 0.122E+01 0.288E+01 0.613E+01 0.136E-02 -.140E-02 0.729E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.210E-02 -.132E-02 -.264E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.841E-02 -.527E-02 0.865E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 0.210E-02 -.132E-02 -.264E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.841E-02 -.527E-02 0.865E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.180E+01 -.107E+02 -.305E+02 0.631E-03 -.173E-03 -.143E-02 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.626E-03 0.830E-03 0.389E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.180E+01 -.107E+02 -.305E+02 0.631E-03 -.173E-03 -.143E-02 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.626E-03 0.830E-03 0.389E-02 0.619E+01 -.203E+03 0.328E+02 -.828E+01 0.244E+03 -.634E+02 0.209E+01 -.410E+02 0.306E+02 -.644E-03 -.659E-03 -.172E-02 0.612E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.449E-03 0.234E-02 0.291E-02 0.619E+01 -.203E+03 0.328E+02 -.828E+01 0.244E+03 -.634E+02 0.209E+01 -.410E+02 0.306E+02 -.644E-03 -.659E-03 -.172E-02 0.612E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.449E-03 0.234E-02 0.291E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.816E+01 0.344E-02 0.252E-02 -.153E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.664E-02 -.156E-02 0.609E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.816E+01 0.344E-02 0.252E-02 -.153E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.664E-02 -.156E-02 0.609E-02 -.586E+01 -.164E+02 0.197E+03 -.881E+01 0.105E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.104E-03 0.136E-03 0.143E-03 0.168E+02 0.305E+02 0.596E+03 -.782E+01 -.418E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 0.456E-03 0.383E-03 0.620E-02 -.586E+01 -.164E+02 0.197E+03 -.881E+01 0.105E+02 -.232E+03 0.147E+02 0.588E+01 0.351E+02 -.104E-03 0.136E-03 0.143E-03 0.168E+02 0.305E+02 0.596E+03 -.782E+01 -.418E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 0.456E-03 0.383E-03 0.620E-02 -.371E+02 0.402E+02 0.935E+02 0.727E+02 -.501E+02 -.738E+02 -.356E+02 0.989E+01 -.196E+02 0.424E-03 -.228E-02 -.591E-03 0.446E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.978E-03 0.631E-03 0.526E-02 -.371E+02 0.402E+02 0.935E+02 0.727E+02 -.501E+02 -.738E+02 -.356E+02 0.989E+01 -.196E+02 0.424E-03 -.228E-02 -.591E-03 0.446E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.978E-03 0.631E-03 0.526E-02 0.552E+02 -.295E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.923E+01 -.309E+02 -.114E-02 0.111E-02 0.692E-03 -.577E+02 -.960E+01 0.519E+03 0.440E+02 -.358E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 0.829E-03 -.269E-03 0.433E-02 0.552E+02 -.295E+02 0.171E+03 -.761E+02 0.388E+02 -.140E+03 0.208E+02 -.923E+01 -.309E+02 -.114E-02 0.111E-02 0.692E-03 -.577E+02 -.960E+01 0.519E+03 0.440E+02 -.358E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 0.829E-03 -.269E-03 0.433E-02 0.332E+01 -.712E+01 -.757E+03 -.212E+02 0.845E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 -.106E-04 0.123E-02 -.231E-02 0.318E+02 0.739E+01 -.108E+04 -.524E+02 0.918E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.793E-03 -.104E-02 -.229E-02 0.332E+01 -.712E+01 -.757E+03 -.212E+02 0.845E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 -.106E-04 0.123E-02 -.231E-02 0.318E+02 0.739E+01 -.108E+04 -.524E+02 0.918E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.793E-03 -.104E-02 -.229E-02 0.197E+01 0.398E+00 -.786E+03 0.146E+02 0.212E+01 0.813E+03 -.166E+02 -.249E+01 -.267E+02 0.576E-03 -.112E-02 -.105E-02 -.328E+02 0.981E+01 -.108E+04 0.550E+02 0.750E+01 0.111E+04 -.222E+02 -.173E+02 -.269E+02 -.696E-03 0.163E-03 -.207E-02 0.197E+01 0.398E+00 -.786E+03 0.146E+02 0.212E+01 0.813E+03 -.166E+02 -.249E+01 -.267E+02 0.576E-03 -.112E-02 -.105E-02 -.328E+02 0.981E+01 -.108E+04 0.550E+02 0.750E+01 0.111E+04 -.222E+02 -.173E+02 -.269E+02 -.696E-03 0.163E-03 -.207E-02 -.319E+02 -.310E+02 -.110E+04 0.585E+02 0.346E+02 0.107E+04 -.265E+02 -.354E+01 0.326E+02 -.144E-02 0.180E-02 -.281E-02 0.596E+01 -.909E+01 -.394E+03 -.461E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 -.155E-02 0.354E-03 -.205E-02 -.319E+02 -.310E+02 -.110E+04 0.585E+02 0.346E+02 0.107E+04 -.265E+02 -.354E+01 0.326E+02 -.144E-02 0.180E-02 -.281E-02 0.596E+01 -.909E+01 -.394E+03 -.461E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 -.155E-02 0.354E-03 -.205E-02 0.102E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.510E+01 0.625E-04 0.167E-03 0.968E-04 0.159E+01 0.122E+02 0.173E+03 0.144E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.143E-03 0.479E-03 0.190E-02 0.102E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.510E+01 0.625E-04 0.167E-03 0.968E-04 0.159E+01 0.122E+02 0.173E+03 0.144E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.143E-03 0.479E-03 0.190E-02 -.495E+02 0.308E+02 -.422E+01 0.556E+02 -.352E+02 0.752E+01 -.615E+01 0.443E+01 -.328E+01 -.203E-04 -.222E-04 -.755E-04 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 0.905E-05 0.235E-04 0.108E-02 -.495E+02 0.308E+02 -.422E+01 0.556E+02 -.352E+02 0.752E+01 -.615E+01 0.443E+01 -.328E+01 -.203E-04 -.222E-04 -.755E-04 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 0.905E-05 0.235E-04 0.108E-02 0.561E+02 0.508E+02 0.577E+02 -.621E+02 -.557E+02 -.607E+02 0.599E+01 0.499E+01 0.293E+01 0.367E-03 0.126E-03 0.198E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 -.102E-04 0.119E-03 0.856E-03 0.561E+02 0.508E+02 0.577E+02 -.621E+02 -.557E+02 -.607E+02 0.599E+01 0.499E+01 0.293E+01 0.367E-03 0.126E-03 0.198E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 -.102E-04 0.119E-03 0.856E-03 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.292E+01 -.735E+01 0.570E+00 0.847E-04 -.373E-03 -.149E-03 -.917E+01 0.224E+02 0.190E+03 0.980E+01 -.279E+02 -.195E+03 -.617E+00 0.548E+01 0.474E+01 -.279E-03 0.311E-03 0.116E-02 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.292E+01 -.735E+01 0.570E+00 0.847E-04 -.373E-03 -.149E-03 -.917E+01 0.224E+02 0.190E+03 0.980E+01 -.279E+02 -.195E+03 -.617E+00 0.548E+01 0.474E+01 -.279E-03 0.311E-03 0.116E-02 -.683E+02 -.192E+02 0.734E+02 0.756E+02 0.206E+02 -.764E+02 -.727E+01 -.139E+01 0.303E+01 -.202E-03 0.108E-03 0.234E-03 0.860E+00 -.263E+01 0.161E+03 -.420E+01 0.318E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.142E-03 -.141E-03 0.124E-02 -.683E+02 -.192E+02 0.734E+02 0.756E+02 0.206E+02 -.764E+02 -.727E+01 -.139E+01 0.303E+01 -.202E-03 0.108E-03 0.234E-03 0.860E+00 -.263E+01 0.161E+03 -.420E+01 0.318E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.142E-03 -.141E-03 0.124E-02 0.295E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 -.185E-03 0.284E-04 0.203E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 -.560E-05 -.239E-04 0.776E-03 0.295E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 -.185E-03 0.284E-04 0.203E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 -.560E-05 -.239E-04 0.776E-03 0.260E+01 -.214E+02 -.409E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.431E+01 0.566E+01 0.321E-04 0.308E-03 -.537E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.136E-03 -.204E-03 -.277E-03 0.260E+01 -.214E+02 -.409E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.431E+01 0.566E+01 0.321E-04 0.308E-03 -.537E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.136E-03 -.204E-03 -.277E-03 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.139E+01 0.920E-04 0.114E-03 -.395E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.389E-03 0.109E-04 -.357E-03 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.139E+01 0.920E-04 0.114E-03 -.395E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.389E-03 0.109E-04 -.357E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 -.800E-04 -.307E-03 -.325E-03 0.527E+02 -.180E+02 -.147E+03 -.593E+02 0.204E+02 0.144E+03 0.655E+01 -.239E+01 0.316E+01 0.973E-04 -.496E-04 -.376E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 -.800E-04 -.307E-03 -.325E-03 0.527E+02 -.180E+02 -.147E+03 -.593E+02 0.204E+02 0.144E+03 0.655E+01 -.239E+01 0.316E+01 0.973E-04 -.496E-04 -.376E-03 -.313E+01 -.141E+02 -.486E+02 0.423E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.142E-03 -.376E-03 -.195E-04 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.783E-01 0.745E+01 0.212E+01 -.932E-04 0.164E-03 -.362E-03 -.313E+01 -.141E+02 -.486E+02 0.423E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.142E-03 -.376E-03 -.195E-04 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.783E-01 0.745E+01 0.212E+01 -.932E-04 0.164E-03 -.362E-03 0.583E+02 -.567E+02 -.208E+03 -.643E+02 0.624E+02 0.210E+03 0.593E+01 -.567E+01 -.197E+01 -.375E-04 -.802E-04 -.370E-03 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.404E-03 -.118E-03 -.407E-03 0.583E+02 -.567E+02 -.208E+03 -.643E+02 0.624E+02 0.210E+03 0.593E+01 -.567E+01 -.197E+01 -.375E-04 -.802E-04 -.370E-03 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.404E-03 -.118E-03 -.407E-03 -.748E+01 0.530E+02 -.246E+03 0.821E+01 -.587E+02 0.253E+03 -.752E+00 0.572E+01 -.618E+01 0.129E-03 -.122E-03 -.282E-03 -.331E+02 0.224E+02 -.621E+01 0.394E+02 -.251E+02 0.232E+01 -.632E+01 0.272E+01 0.385E+01 -.420E-03 0.230E-03 -.359E-03 -.748E+01 0.530E+02 -.246E+03 0.821E+01 -.587E+02 0.253E+03 -.752E+00 0.572E+01 -.618E+01 0.129E-03 -.122E-03 -.282E-03 -.331E+02 0.224E+02 -.621E+01 0.394E+02 -.251E+02 0.232E+01 -.632E+01 0.272E+01 0.385E+01 -.420E-03 0.230E-03 -.359E-03 ----------------------------------------------------------------------------------------------- 0.122E+00 0.350E+02 0.150E+03 -.497E-13 0.611E-12 -.319E-11 -.136E+00 -.350E+02 -.150E+03 0.143E-01 -.527E-02 0.530E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21023 -0.12950 15.13957 0.009880 0.003515 -0.003024 3.39501 4.82080 15.13957 0.009880 0.003515 -0.003024 6.93941 9.13744 21.22280 0.002416 0.013812 0.003864 3.33417 4.18715 21.22280 0.002416 0.013812 0.003864 3.24108 8.19500 19.00760 0.003329 0.012663 0.014849 3.83228 1.51267 12.62704 0.024565 0.002473 -0.007497 6.84631 3.24471 19.00760 0.003329 0.012663 0.014849 0.22705 6.46296 12.62704 0.024565 0.002473 -0.007497 0.88110 2.45765 18.78721 0.002634 -0.006459 -0.000197 6.34001 7.40007 12.30767 -0.011867 0.008348 -0.000409 4.48633 7.40794 18.78721 0.002634 -0.006459 -0.000197 2.73477 2.44977 12.30767 -0.011867 0.008348 -0.000409 3.32206 8.74144 20.48009 -0.002244 -0.001394 -0.005520 3.91567 0.35566 11.77113 0.002286 -0.007520 0.001551 6.92729 3.79115 20.48009 -0.002244 -0.001394 -0.005520 0.31043 5.30595 11.77113 0.002286 -0.007520 0.001551 3.11060 9.34249 18.13901 0.006338 0.002101 0.004708 3.58710 0.99399 14.09736 0.002082 -0.007382 0.014117 6.71583 4.39219 18.13901 0.006338 0.002101 0.004708 -0.01814 5.94429 14.09736 0.002082 -0.007382 0.014117 2.07776 7.27829 18.94998 -0.009574 -0.011251 0.000934 5.13463 2.27906 12.70287 0.000621 0.002709 0.006731 5.68300 2.32799 18.94998 -0.009574 -0.011251 0.000934 1.52939 7.22935 12.70287 0.000621 0.002709 0.006731 1.13498 0.61358 16.57136 0.007323 -0.013747 -0.004163 5.43974 8.79087 14.20961 -0.003560 -0.005728 0.004496 4.74022 5.56387 16.57136 0.007323 -0.013747 -0.004163 1.83451 3.84057 14.20961 -0.003560 -0.005728 0.004496 1.85698 5.15319 16.63734 0.000592 -0.033371 0.002247 4.90689 4.59987 13.88685 -0.004090 -0.017051 -0.010812 5.46222 0.20290 16.63734 0.000592 -0.033371 0.002247 1.30165 9.55017 13.88685 -0.004090 -0.017051 -0.010812 0.53925 7.70894 15.88496 -0.009836 0.010194 0.007730 6.71881 1.88334 14.64456 0.013892 0.017285 0.001261 4.14448 2.75864 15.88496 -0.009836 0.010194 0.007730 3.11357 6.83363 14.64456 0.013892 0.017285 0.001261 1.26441 0.58735 20.65368 0.001723 0.012446 0.011251 1.24242 7.88344 21.99233 -0.008157 -0.017119 0.002094 4.86965 5.53765 20.65368 0.001723 0.012446 0.011251 4.84766 2.93315 21.99233 -0.008157 -0.017119 0.002094 1.75944 5.50320 20.76887 -0.004345 0.014527 -0.004111 1.83607 2.91489 21.98350 0.014330 -0.015241 0.000582 5.36468 0.55290 20.76887 -0.004345 0.014527 -0.004111 5.44130 7.86518 21.98350 0.014330 -0.015241 0.000582 3.42995 5.11808 23.15256 -0.013112 0.009380 0.000392 3.30232 3.38361 19.39356 0.004934 -0.001870 0.003765 7.03519 0.16779 23.15256 -0.013112 0.009380 0.000392 6.90756 8.33391 19.39356 0.004934 -0.001870 0.003765 0.93808 1.34510 17.18249 -0.005014 0.011977 0.007310 5.77091 8.25593 13.37440 -0.001959 0.002927 -0.005064 4.54331 6.29540 17.18249 -0.005014 0.011977 0.007310 2.16567 3.30563 13.37440 -0.001959 0.002927 -0.005064 1.85973 0.10166 16.98001 -0.005511 0.003472 0.000772 4.75344 9.44440 13.91328 0.010537 -0.009304 -0.004053 5.46496 5.05195 16.98001 -0.005511 0.003472 0.000772 1.14820 4.49411 13.91328 0.010537 -0.009304 -0.004053 1.14305 4.58412 16.29155 0.014238 0.007838 0.005126 5.75754 5.12740 13.91897 0.010648 0.005338 0.002303 4.74829 9.53441 16.29155 0.014238 0.007838 0.005126 2.15231 0.17711 13.91897 0.010648 0.005338 0.002303 1.47734 6.06162 16.55538 -0.001305 0.016637 -0.002908 5.00597 3.83777 13.24308 0.000035 0.006987 0.007180 5.08257 1.11133 16.55538 -0.001305 0.016637 -0.002908 1.40073 8.78806 13.24308 0.000035 0.006987 0.007180 1.43482 7.87550 15.50799 0.011890 -0.002789 -0.004476 6.11606 1.99291 13.80289 -0.002162 -0.003631 -0.002355 5.04005 2.92520 15.50799 0.011890 -0.002789 -0.004476 2.51082 6.94321 13.80289 -0.002162 -0.003631 -0.002355 0.18472 7.02741 15.17894 0.001732 -0.000253 -0.002794 0.33940 2.36637 14.43628 -0.009770 -0.010337 0.005651 3.78996 2.07711 15.17894 0.001732 -0.000253 -0.002794 3.94464 7.31666 14.43628 -0.009770 -0.010337 0.005651 1.11108 1.18560 19.85906 -0.010870 -0.008797 -0.011711 1.20547 6.94653 21.66019 0.005574 0.007808 -0.000293 4.71632 6.13590 19.85906 -0.010870 -0.008797 -0.011711 4.81071 1.99623 21.66019 0.005574 0.007808 -0.000293 2.08728 0.06146 20.45625 -0.003792 -0.008013 -0.001119 2.08400 8.19827 21.55647 0.006077 0.001888 -0.001757 5.69252 5.01175 20.45625 -0.003792 -0.008013 -0.001119 5.68923 3.24798 21.55647 0.006077 0.001888 -0.001757 0.94872 4.96040 20.54871 0.001409 -0.005464 -0.002757 0.98835 3.21642 21.56277 -0.020614 0.001092 -0.011490 4.55395 0.01010 20.54871 0.001409 -0.005464 -0.002757 4.59358 8.16671 21.56277 -0.020614 0.001092 -0.011490 1.92567 6.10206 19.95805 0.003236 -0.007753 -0.003567 1.84183 1.96505 21.69848 -0.008772 0.009703 0.004815 5.53090 1.15176 19.95805 0.003236 -0.007753 -0.003567 5.44706 6.91535 21.69848 -0.008772 0.009703 0.004815 2.73755 5.75445 23.40120 0.000023 0.008990 -0.006347 2.48049 3.17857 18.88913 -0.005288 -0.003420 -0.011512 6.34279 0.80415 23.40120 0.000023 0.008990 -0.006347 6.08572 8.12887 18.88913 -0.005288 -0.003420 -0.011512 -0.11264 -0.47884 23.87638 -0.012856 0.000908 -0.002837 0.48398 7.98829 18.90702 -0.007647 0.002878 -0.002961 3.49260 4.47145 23.87638 -0.012856 0.000908 -0.002837 4.08922 3.03799 18.90702 -0.007647 0.002878 -0.002961 ----------------------------------------------------------------------------------- total drift: 0.001291 0.002956 0.001527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7869639680 eV energy without entropy= -504.7869639671 energy(sigma->0) = -504.78696397 d Force = 0.4551539E-03[ 0.211E-03, 0.699E-03] d Energy = 0.4822561E-03-0.271E-04 d Force =-0.4609474E+01[-0.461E+01,-0.461E+01] d Ewald =-0.4609474E+01 0.961E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000482 1 .order -0.000455 -0.000699 -0.000211 (g-gl).g = 0.275E-02 g.g = 0.228E-02 gl.gl = 0.312E-02 g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho = 0.303E-04 gamma = 0.88089 trial = 0.30357 opt step = 0.43509 (harmonic = 0.43509) maximal distance =0.00211860 next E = -504.786983 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4292920E-04 (-0.2424944E-02) number of electron 320.0000007 magnetization augmentation part 24.2940272 magnetization free energy = -0.499470729167E+03 energy without entropy= -0.499470729166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4636782E-04 (-0.5689632E-04) number of electron 320.0000007 magnetization augmentation part 24.2937606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 1.0889 free energy = -0.499470775534E+03 energy without entropy= -0.499470775533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5350099E-05 (-0.1960893E-05) number of electron 320.0000007 magnetization augmentation part 24.2937606 magnetization free energy = -0.499470770184E+03 energy without entropy= -0.499470770183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6419 2 -41.6419 3 -44.6118 4 -44.6118 5-100.0797 6 -96.0268 7-100.0797 8 -96.0268 9 -79.8498 10 -75.6951 11 -79.8498 12 -75.6951 13 -80.1763 14 -75.2907 15 -80.1763 16 -75.2907 17 -79.4132 18 -76.1786 19 -79.4132 20 -76.1786 21 -79.7632 22 -75.9284 23 -79.7632 24 -75.9284 25 -78.5532 26 -77.0906 27 -78.5532 28 -77.0906 29 -78.4265 30 -76.6521 31 -78.4265 32 -76.6521 33 -77.5557 34 -77.2939 35 -77.5557 36 -77.2939 37 -80.7490 38 -80.7420 39 -80.7490 40 -80.7420 41 -80.7096 42 -80.5733 43 -80.7096 44 -80.5733 45 -81.6540 46 -79.9012 47 -81.6540 48 -79.9012 49 -42.4922 50 -39.3749 51 -42.4922 52 -39.3749 53 -42.3262 54 -40.5138 55 -42.3262 56 -40.5138 57 -42.2972 58 -39.8481 59 -42.2972 60 -39.8481 61 -41.8878 62 -39.7573 63 -41.8878 64 -39.7573 65 -41.3835 66 -39.7063 67 -41.3835 68 -39.7063 69 -40.0272 70 -41.0177 71 -40.0272 72 -41.0177 73 -43.7543 74 -44.1880 75 -43.7543 76 -44.1880 77 -44.1119 78 -44.1278 79 -44.1119 80 -44.1278 81 -44.0320 82 -44.1102 83 -44.0320 84 -44.1102 85 -43.4571 86 -44.0457 87 -43.4571 88 -44.0457 89 -45.5099 90 -43.2940 91 -45.5099 92 -43.2940 93 -45.4756 94 -43.2436 95 -45.4756 96 -43.2436 E-fermi : -1.7117 XC(G=0): -4.2404 alpha+bet : -3.1374 Fermi energy: -1.7117192709 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5281 2.00000 2 -28.5102 2.00000 3 -26.3569 2.00000 4 -26.3475 2.00000 5 -25.7249 2.00000 6 -25.6281 2.00000 7 -25.5240 2.00000 8 -25.4444 2.00000 9 -25.4223 2.00000 10 -25.1908 2.00000 11 -25.0691 2.00000 12 -25.0229 2.00000 13 -24.6220 2.00000 14 -24.6155 2.00000 15 -24.4402 2.00000 16 -24.4181 2.00000 17 -24.3917 2.00000 18 -24.3723 2.00000 19 -24.3282 2.00000 20 -24.3155 2.00000 21 -24.1423 2.00000 22 -24.0383 2.00000 23 -23.3182 2.00000 24 -23.2937 2.00000 25 -23.1549 2.00000 26 -23.1527 2.00000 27 -22.1775 2.00000 28 -22.1774 2.00000 29 -21.8311 2.00000 30 -21.8227 2.00000 31 -21.6230 2.00000 32 -21.5388 2.00000 33 -21.3094 2.00000 34 -21.1996 2.00000 35 -20.3747 2.00000 36 -20.3106 2.00000 37 -20.2828 2.00000 38 -20.2547 2.00000 39 -20.1098 2.00000 40 -20.0349 2.00000 41 -14.8406 2.00000 42 -14.4448 2.00000 43 -14.2144 2.00000 44 -14.1916 2.00000 45 -13.8602 2.00000 46 -13.7352 2.00000 47 -13.4705 2.00000 48 -13.1412 2.00000 49 -12.9679 2.00000 50 -12.8492 2.00000 51 -12.8397 2.00000 52 -12.8115 2.00000 53 -12.6092 2.00000 54 -12.5746 2.00000 55 -12.0667 2.00000 56 -11.8564 2.00000 57 -11.7727 2.00000 58 -11.6385 2.00000 59 -11.5838 2.00000 60 -11.3397 2.00000 61 -11.3091 2.00000 62 -11.2228 2.00000 63 -11.0329 2.00000 64 -10.8596 2.00000 65 -10.8164 2.00000 66 -10.7211 2.00000 67 -10.7011 2.00000 68 -10.6902 2.00000 69 -10.5870 2.00000 70 -10.4769 2.00000 71 -10.4054 2.00000 72 -10.2365 2.00000 73 -10.1687 2.00000 74 -10.0561 2.00000 75 -10.0341 2.00000 76 -10.0190 2.00000 77 -9.9793 2.00000 78 -9.7825 2.00000 79 -9.7555 2.00000 80 -9.7502 2.00000 81 -9.7363 2.00000 82 -9.6163 2.00000 83 -9.6107 2.00000 84 -9.4883 2.00000 85 -9.1739 2.00000 86 -8.8808 2.00000 87 -8.7226 2.00000 88 -8.6901 2.00000 89 -8.5072 2.00000 90 -8.4882 2.00000 91 -8.4835 2.00000 92 -8.3573 2.00000 93 -8.3570 2.00000 94 -8.3204 2.00000 95 -8.2122 2.00000 96 -8.1597 2.00000 97 -8.0906 2.00000 98 -8.0847 2.00000 99 -7.9734 2.00000 100 -7.9700 2.00000 101 -7.9093 2.00000 102 -7.9054 2.00000 103 -7.8924 2.00000 104 -7.8412 2.00000 105 -7.8164 2.00000 106 -7.8115 2.00000 107 -7.7487 2.00000 108 -7.7406 2.00000 109 -7.7227 2.00000 110 -7.5284 2.00000 111 -7.5143 2.00000 112 -7.4790 2.00000 113 -7.4580 2.00000 114 -7.3178 2.00000 115 -7.1384 2.00000 116 -6.9398 2.00000 117 -6.8043 2.00000 118 -6.7780 2.00000 119 -6.7605 2.00000 120 -6.7194 2.00000 121 -6.7134 2.00000 122 -6.6813 2.00000 123 -6.4928 2.00000 124 -6.4884 2.00000 125 -6.3382 2.00000 126 -6.3235 2.00000 127 -6.2334 2.00000 128 -6.2311 2.00000 129 -6.1828 2.00000 130 -6.0526 2.00000 131 -6.0390 2.00000 132 -5.9782 2.00000 133 -5.3882 2.00000 134 -5.3214 2.00000 135 -5.3210 2.00000 136 -5.2092 2.00000 137 -5.0406 2.00000 138 -4.9776 2.00000 139 -4.8496 2.00000 140 -4.7644 2.00000 141 -4.5081 2.00000 142 -4.4846 2.00000 143 -4.4307 2.00000 144 -4.2863 2.00000 145 -4.2689 2.00000 146 -4.1565 2.00000 147 -3.9268 2.00000 148 -3.9040 2.00000 149 -3.8027 2.00000 150 -3.7999 2.00000 151 -3.6961 2.00000 152 -3.6787 2.00000 153 -3.5647 2.00000 154 -3.4309 2.00000 155 -2.4628 2.00000 156 -2.4006 2.00000 157 -2.2466 2.00000 158 -2.1441 2.00000 159 -1.9403 2.00000 160 -1.9148 2.00000 161 -1.5118 0.00000 162 -0.2948 0.00000 163 -0.0048 0.00000 164 0.3577 0.00000 165 1.0298 0.00000 166 1.2500 0.00000 167 1.5039 0.00000 168 1.8411 0.00000 169 1.9622 0.00000 170 1.9754 0.00000 171 1.9903 0.00000 172 2.2406 0.00000 173 2.4548 0.00000 174 2.4986 0.00000 175 2.6878 0.00000 176 2.7736 0.00000 177 2.8688 0.00000 178 2.9496 0.00000 179 2.9894 0.00000 180 3.0114 0.00000 181 3.0126 0.00000 182 3.1656 0.00000 183 3.1969 0.00000 184 3.2844 0.00000 185 3.3814 0.00000 186 3.4778 0.00000 187 3.5476 0.00000 188 3.7334 0.00000 189 3.7589 0.00000 190 3.7911 0.00000 191 3.8069 0.00000 192 3.9431 0.00000 193 4.1237 0.00000 194 4.1312 0.00000 195 4.1564 0.00000 196 4.2114 0.00000 197 4.2813 0.00000 198 4.4548 0.00000 199 4.4993 0.00000 200 4.6146 0.00000 201 4.7109 0.00000 202 4.9580 0.00000 203 4.9750 0.00000 204 5.0381 0.00000 205 5.1676 0.00000 206 5.2375 0.00000 207 5.2726 0.00000 208 5.2916 0.00000 209 5.3211 0.00000 210 5.3569 0.00000 211 5.4676 0.00000 212 5.5037 0.00000 213 5.5557 0.00000 214 5.5835 0.00000 215 5.6427 0.00000 216 5.6451 0.00000 217 5.7410 0.00000 218 5.7908 0.00000 219 5.8050 0.00000 220 5.8711 0.00000 221 5.8911 0.00000 222 5.9635 0.00000 223 5.9649 0.00000 224 6.0692 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5215 2.00000 2 -28.5125 2.00000 3 -26.3542 2.00000 4 -26.3495 2.00000 5 -25.7061 2.00000 6 -25.6598 2.00000 7 -25.5012 2.00000 8 -25.4631 2.00000 9 -25.3747 2.00000 10 -25.2598 2.00000 11 -25.0621 2.00000 12 -25.0401 2.00000 13 -24.6787 2.00000 14 -24.6664 2.00000 15 -24.4363 2.00000 16 -24.4334 2.00000 17 -24.4232 2.00000 18 -24.4216 2.00000 19 -24.2163 2.00000 20 -24.1855 2.00000 21 -24.1202 2.00000 22 -24.0435 2.00000 23 -23.3133 2.00000 24 -23.3009 2.00000 25 -23.1543 2.00000 26 -23.1532 2.00000 27 -22.1746 2.00000 28 -22.1742 2.00000 29 -21.8588 2.00000 30 -21.8576 2.00000 31 -21.5782 2.00000 32 -21.5356 2.00000 33 -21.2736 2.00000 34 -21.2218 2.00000 35 -20.3565 2.00000 36 -20.3193 2.00000 37 -20.2869 2.00000 38 -20.2778 2.00000 39 -20.0851 2.00000 40 -20.0478 2.00000 41 -14.8142 2.00000 42 -14.6378 2.00000 43 -14.2090 2.00000 44 -14.1971 2.00000 45 -13.8658 2.00000 46 -13.7875 2.00000 47 -13.3281 2.00000 48 -13.2712 2.00000 49 -13.0886 2.00000 50 -13.0267 2.00000 51 -12.7858 2.00000 52 -12.7592 2.00000 53 -12.5826 2.00000 54 -12.5140 2.00000 55 -11.9810 2.00000 56 -11.9295 2.00000 57 -11.6004 2.00000 58 -11.5264 2.00000 59 -11.4901 2.00000 60 -11.2883 2.00000 61 -11.2591 2.00000 62 -11.2321 2.00000 63 -10.9809 2.00000 64 -10.8730 2.00000 65 -10.8174 2.00000 66 -10.7712 2.00000 67 -10.7365 2.00000 68 -10.6432 2.00000 69 -10.5733 2.00000 70 -10.4846 2.00000 71 -10.2957 2.00000 72 -10.2193 2.00000 73 -10.1072 2.00000 74 -10.0765 2.00000 75 -10.0388 2.00000 76 -9.9984 2.00000 77 -9.9723 2.00000 78 -9.9691 2.00000 79 -9.7760 2.00000 80 -9.7583 2.00000 81 -9.6909 2.00000 82 -9.5869 2.00000 83 -9.5590 2.00000 84 -9.4585 2.00000 85 -9.1263 2.00000 86 -8.8847 2.00000 87 -8.8110 2.00000 88 -8.7119 2.00000 89 -8.5733 2.00000 90 -8.5473 2.00000 91 -8.3941 2.00000 92 -8.3642 2.00000 93 -8.3185 2.00000 94 -8.2856 2.00000 95 -8.2082 2.00000 96 -8.1271 2.00000 97 -8.0986 2.00000 98 -8.0896 2.00000 99 -8.0576 2.00000 100 -8.0345 2.00000 101 -8.0109 2.00000 102 -7.9730 2.00000 103 -7.9355 2.00000 104 -7.8294 2.00000 105 -7.8119 2.00000 106 -7.7589 2.00000 107 -7.7415 2.00000 108 -7.7039 2.00000 109 -7.6536 2.00000 110 -7.5364 2.00000 111 -7.5019 2.00000 112 -7.4960 2.00000 113 -7.4560 2.00000 114 -7.4486 2.00000 115 -7.0741 2.00000 116 -7.0302 2.00000 117 -6.8288 2.00000 118 -6.8160 2.00000 119 -6.7345 2.00000 120 -6.7169 2.00000 121 -6.6840 2.00000 122 -6.6376 2.00000 123 -6.4210 2.00000 124 -6.4090 2.00000 125 -6.3457 2.00000 126 -6.3333 2.00000 127 -6.2860 2.00000 128 -6.2057 2.00000 129 -6.1815 2.00000 130 -6.1637 2.00000 131 -6.0925 2.00000 132 -6.0688 2.00000 133 -5.3959 2.00000 134 -5.3645 2.00000 135 -5.3042 2.00000 136 -5.2195 2.00000 137 -5.0159 2.00000 138 -4.9795 2.00000 139 -4.8332 2.00000 140 -4.7981 2.00000 141 -4.5012 2.00000 142 -4.5003 2.00000 143 -4.3711 2.00000 144 -4.3128 2.00000 145 -4.2739 2.00000 146 -4.2318 2.00000 147 -3.9412 2.00000 148 -3.9337 2.00000 149 -3.7832 2.00000 150 -3.7676 2.00000 151 -3.6990 2.00000 152 -3.6982 2.00000 153 -3.5211 2.00000 154 -3.4545 2.00000 155 -2.4338 2.00000 156 -2.4042 2.00000 157 -2.2174 2.00000 158 -2.1668 2.00000 159 -1.9410 2.00000 160 -1.9289 2.00000 161 -1.1642 0.00000 162 -0.4521 0.00000 163 0.3397 0.00000 164 0.4464 0.00000 165 0.7430 0.00000 166 1.1681 0.00000 167 1.4994 0.00000 168 1.6304 0.00000 169 1.8069 0.00000 170 1.8540 0.00000 171 2.1862 0.00000 172 2.3450 0.00000 173 2.4671 0.00000 174 2.4828 0.00000 175 2.5917 0.00000 176 2.7360 0.00000 177 2.7762 0.00000 178 2.9180 0.00000 179 3.0755 0.00000 180 3.0879 0.00000 181 3.1330 0.00000 182 3.1622 0.00000 183 3.3035 0.00000 184 3.3762 0.00000 185 3.3847 0.00000 186 3.4767 0.00000 187 3.5311 0.00000 188 3.6846 0.00000 189 3.7840 0.00000 190 3.8259 0.00000 191 3.8994 0.00000 192 4.0439 0.00000 193 4.1935 0.00000 194 4.2330 0.00000 195 4.2875 0.00000 196 4.3690 0.00000 197 4.4457 0.00000 198 4.5193 0.00000 199 4.6133 0.00000 200 4.6390 0.00000 201 4.7967 0.00000 202 4.8136 0.00000 203 4.8762 0.00000 204 4.9902 0.00000 205 5.0230 0.00000 206 5.1150 0.00000 207 5.1251 0.00000 208 5.2164 0.00000 209 5.2892 0.00000 210 5.4056 0.00000 211 5.4245 0.00000 212 5.4851 0.00000 213 5.5364 0.00000 214 5.5528 0.00000 215 5.6380 0.00000 216 5.6453 0.00000 217 5.7523 0.00000 218 5.7879 0.00000 219 5.8069 0.00000 220 5.8448 0.00000 221 5.9066 0.00000 222 5.9267 0.00000 223 6.0193 0.00000 224 6.0309 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5192 2.00000 2 -28.5192 2.00000 3 -26.3522 2.00000 4 -26.3522 2.00000 5 -25.6711 2.00000 6 -25.6711 2.00000 7 -25.5428 2.00000 8 -25.5428 2.00000 9 -25.2217 2.00000 10 -25.2217 2.00000 11 -25.0830 2.00000 12 -25.0830 2.00000 13 -24.6173 2.00000 14 -24.6173 2.00000 15 -24.4292 2.00000 16 -24.4292 2.00000 17 -24.3816 2.00000 18 -24.3816 2.00000 19 -24.3226 2.00000 20 -24.3226 2.00000 21 -24.0857 2.00000 22 -24.0857 2.00000 23 -23.3064 2.00000 24 -23.3064 2.00000 25 -23.1539 2.00000 26 -23.1539 2.00000 27 -22.1775 2.00000 28 -22.1775 2.00000 29 -21.8283 2.00000 30 -21.8283 2.00000 31 -21.5787 2.00000 32 -21.5787 2.00000 33 -21.2588 2.00000 34 -21.2588 2.00000 35 -20.3386 2.00000 36 -20.3386 2.00000 37 -20.2678 2.00000 38 -20.2678 2.00000 39 -20.0736 2.00000 40 -20.0736 2.00000 41 -14.6948 2.00000 42 -14.6948 2.00000 43 -14.2032 2.00000 44 -14.2032 2.00000 45 -13.6265 2.00000 46 -13.6265 2.00000 47 -13.4372 2.00000 48 -13.4372 2.00000 49 -12.9141 2.00000 50 -12.9141 2.00000 51 -12.8238 2.00000 52 -12.8238 2.00000 53 -12.6330 2.00000 54 -12.6330 2.00000 55 -11.9131 2.00000 56 -11.9131 2.00000 57 -11.6481 2.00000 58 -11.6481 2.00000 59 -11.4867 2.00000 60 -11.4867 2.00000 61 -11.2915 2.00000 62 -11.2915 2.00000 63 -10.9202 2.00000 64 -10.9202 2.00000 65 -10.7756 2.00000 66 -10.7756 2.00000 67 -10.7494 2.00000 68 -10.7494 2.00000 69 -10.5705 2.00000 70 -10.5705 2.00000 71 -10.2958 2.00000 72 -10.2958 2.00000 73 -10.0882 2.00000 74 -10.0882 2.00000 75 -10.0252 2.00000 76 -10.0252 2.00000 77 -9.8370 2.00000 78 -9.8370 2.00000 79 -9.7320 2.00000 80 -9.7320 2.00000 81 -9.7073 2.00000 82 -9.7073 2.00000 83 -9.5747 2.00000 84 -9.5747 2.00000 85 -8.9949 2.00000 86 -8.9949 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5123 2.00000 90 -8.5123 2.00000 91 -8.4497 2.00000 92 -8.4497 2.00000 93 -8.3306 2.00000 94 -8.3306 2.00000 95 -8.1531 2.00000 96 -8.1531 2.00000 97 -8.0904 2.00000 98 -8.0904 2.00000 99 -8.0168 2.00000 100 -8.0168 2.00000 101 -7.9508 2.00000 102 -7.9508 2.00000 103 -7.8475 2.00000 104 -7.8475 2.00000 105 -7.7584 2.00000 106 -7.7584 2.00000 107 -7.7300 2.00000 108 -7.7300 2.00000 109 -7.5676 2.00000 110 -7.5676 2.00000 111 -7.4878 2.00000 112 -7.4878 2.00000 113 -7.4504 2.00000 114 -7.4504 2.00000 115 -7.0874 2.00000 116 -7.0874 2.00000 117 -6.8754 2.00000 118 -6.8754 2.00000 119 -6.7124 2.00000 120 -6.7124 2.00000 121 -6.6752 2.00000 122 -6.6752 2.00000 123 -6.4436 2.00000 124 -6.4436 2.00000 125 -6.3094 2.00000 126 -6.3094 2.00000 127 -6.2104 2.00000 128 -6.2104 2.00000 129 -6.1546 2.00000 130 -6.1546 2.00000 131 -6.0150 2.00000 132 -6.0150 2.00000 133 -5.3329 2.00000 134 -5.3329 2.00000 135 -5.2568 2.00000 136 -5.2568 2.00000 137 -5.0232 2.00000 138 -5.0232 2.00000 139 -4.8001 2.00000 140 -4.8001 2.00000 141 -4.4854 2.00000 142 -4.4854 2.00000 143 -4.3335 2.00000 144 -4.3335 2.00000 145 -4.2617 2.00000 146 -4.2617 2.00000 147 -3.9309 2.00000 148 -3.9309 2.00000 149 -3.7691 2.00000 150 -3.7691 2.00000 151 -3.7181 2.00000 152 -3.7181 2.00000 153 -3.4905 2.00000 154 -3.4905 2.00000 155 -2.4234 2.00000 156 -2.4234 2.00000 157 -2.1952 2.00000 158 -2.1952 2.00000 159 -1.9332 2.00000 160 -1.9332 2.00000 161 -1.0887 0.00000 162 -1.0887 0.00000 163 0.4045 0.00000 164 0.4045 0.00000 165 1.2282 0.00000 166 1.2282 0.00000 167 1.5728 0.00000 168 1.5728 0.00000 169 1.9013 0.00000 170 1.9013 0.00000 171 2.1603 0.00000 172 2.1603 0.00000 173 2.4789 0.00000 174 2.4789 0.00000 175 2.6509 0.00000 176 2.6509 0.00000 177 2.9082 0.00000 178 2.9082 0.00000 179 3.0143 0.00000 180 3.0143 0.00000 181 3.1117 0.00000 182 3.1117 0.00000 183 3.2324 0.00000 184 3.2324 0.00000 185 3.4212 0.00000 186 3.4212 0.00000 187 3.5890 0.00000 188 3.5890 0.00000 189 3.7250 0.00000 190 3.7250 0.00000 191 3.9274 0.00000 192 3.9274 0.00000 193 4.2816 0.00000 194 4.2816 0.00000 195 4.3898 0.00000 196 4.3898 0.00000 197 4.4958 0.00000 198 4.4958 0.00000 199 4.6135 0.00000 200 4.6135 0.00000 201 4.7778 0.00000 202 4.7778 0.00000 203 4.9432 0.00000 204 4.9432 0.00000 205 5.0000 0.00000 206 5.0000 0.00000 207 5.1983 0.00000 208 5.1983 0.00000 209 5.2252 0.00000 210 5.2252 0.00000 211 5.4516 0.00000 212 5.4516 0.00000 213 5.5322 0.00000 214 5.5322 0.00000 215 5.6201 0.00000 216 5.6201 0.00000 217 5.7025 0.00000 218 5.7025 0.00000 219 5.8332 0.00000 220 5.8332 0.00000 221 5.9156 0.00000 222 5.9156 0.00000 223 5.9725 0.00000 224 5.9725 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5172 2.00000 2 -28.5168 2.00000 3 -26.3529 2.00000 4 -26.3506 2.00000 5 -25.6651 2.00000 6 -25.6516 2.00000 7 -25.5669 2.00000 8 -25.5586 2.00000 9 -25.2177 2.00000 10 -25.2009 2.00000 11 -25.1026 2.00000 12 -25.0979 2.00000 13 -24.6835 2.00000 14 -24.6802 2.00000 15 -24.4330 2.00000 16 -24.4291 2.00000 17 -24.4274 2.00000 18 -24.4202 2.00000 19 -24.2028 2.00000 20 -24.2027 2.00000 21 -24.0782 2.00000 22 -24.0736 2.00000 23 -23.3141 2.00000 24 -23.2997 2.00000 25 -23.1554 2.00000 26 -23.1530 2.00000 27 -22.1765 2.00000 28 -22.1725 2.00000 29 -21.8664 2.00000 30 -21.8553 2.00000 31 -21.5662 2.00000 32 -21.5340 2.00000 33 -21.2787 2.00000 34 -21.2248 2.00000 35 -20.3584 2.00000 36 -20.3193 2.00000 37 -20.2828 2.00000 38 -20.2795 2.00000 39 -20.0927 2.00000 40 -20.0404 2.00000 41 -14.7667 2.00000 42 -14.7210 2.00000 43 -14.2116 2.00000 44 -14.1947 2.00000 45 -13.7401 2.00000 46 -13.7245 2.00000 47 -13.4135 2.00000 48 -13.3626 2.00000 49 -13.0885 2.00000 50 -13.0481 2.00000 51 -12.8155 2.00000 52 -12.7500 2.00000 53 -12.5568 2.00000 54 -12.5545 2.00000 55 -11.8644 2.00000 56 -11.7767 2.00000 57 -11.6862 2.00000 58 -11.6563 2.00000 59 -11.4488 2.00000 60 -11.3276 2.00000 61 -11.3034 2.00000 62 -11.1431 2.00000 63 -10.9758 2.00000 64 -10.8871 2.00000 65 -10.8108 2.00000 66 -10.8042 2.00000 67 -10.7519 2.00000 68 -10.6623 2.00000 69 -10.6032 2.00000 70 -10.4417 2.00000 71 -10.2443 2.00000 72 -10.2234 2.00000 73 -10.0843 2.00000 74 -10.0793 2.00000 75 -10.0371 2.00000 76 -9.9922 2.00000 77 -9.9808 2.00000 78 -9.9418 2.00000 79 -9.7419 2.00000 80 -9.6861 2.00000 81 -9.6848 2.00000 82 -9.6803 2.00000 83 -9.5490 2.00000 84 -9.5319 2.00000 85 -9.0763 2.00000 86 -9.0232 2.00000 87 -8.7530 2.00000 88 -8.7414 2.00000 89 -8.6203 2.00000 90 -8.5575 2.00000 91 -8.3975 2.00000 92 -8.3701 2.00000 93 -8.2925 2.00000 94 -8.2843 2.00000 95 -8.1701 2.00000 96 -8.1686 2.00000 97 -8.1082 2.00000 98 -8.0989 2.00000 99 -8.0495 2.00000 100 -8.0466 2.00000 101 -7.9843 2.00000 102 -7.9723 2.00000 103 -7.8841 2.00000 104 -7.8484 2.00000 105 -7.7749 2.00000 106 -7.7543 2.00000 107 -7.6648 2.00000 108 -7.6583 2.00000 109 -7.5858 2.00000 110 -7.5689 2.00000 111 -7.5556 2.00000 112 -7.4719 2.00000 113 -7.4543 2.00000 114 -7.4067 2.00000 115 -7.1759 2.00000 116 -7.0304 2.00000 117 -6.9805 2.00000 118 -6.7636 2.00000 119 -6.7365 2.00000 120 -6.7211 2.00000 121 -6.6694 2.00000 122 -6.6469 2.00000 123 -6.4659 2.00000 124 -6.3836 2.00000 125 -6.3543 2.00000 126 -6.2821 2.00000 127 -6.2637 2.00000 128 -6.2242 2.00000 129 -6.1829 2.00000 130 -6.1716 2.00000 131 -6.0820 2.00000 132 -6.0707 2.00000 133 -5.4237 2.00000 134 -5.3398 2.00000 135 -5.2932 2.00000 136 -5.1962 2.00000 137 -5.0221 2.00000 138 -4.9563 2.00000 139 -4.8427 2.00000 140 -4.8328 2.00000 141 -4.5354 2.00000 142 -4.4266 2.00000 143 -4.3926 2.00000 144 -4.3320 2.00000 145 -4.2535 2.00000 146 -4.2358 2.00000 147 -3.9423 2.00000 148 -3.9266 2.00000 149 -3.8235 2.00000 150 -3.7412 2.00000 151 -3.7109 2.00000 152 -3.7081 2.00000 153 -3.5025 2.00000 154 -3.4520 2.00000 155 -2.4442 2.00000 156 -2.4034 2.00000 157 -2.2249 2.00000 158 -2.1534 2.00000 159 -1.9412 2.00000 160 -1.9246 2.00000 161 -0.8946 0.00000 162 -0.7514 0.00000 163 0.2159 0.00000 164 0.3116 0.00000 165 0.9294 0.00000 166 1.0783 0.00000 167 1.5336 0.00000 168 1.6872 0.00000 169 2.0559 0.00000 170 2.0968 0.00000 171 2.1488 0.00000 172 2.2960 0.00000 173 2.4727 0.00000 174 2.5593 0.00000 175 2.6575 0.00000 176 2.6732 0.00000 177 2.8326 0.00000 178 2.9247 0.00000 179 3.0002 0.00000 180 3.1230 0.00000 181 3.1441 0.00000 182 3.1666 0.00000 183 3.2495 0.00000 184 3.2634 0.00000 185 3.3412 0.00000 186 3.4385 0.00000 187 3.5856 0.00000 188 3.6161 0.00000 189 3.7015 0.00000 190 3.7145 0.00000 191 3.8945 0.00000 192 3.9179 0.00000 193 4.1626 0.00000 194 4.1681 0.00000 195 4.3257 0.00000 196 4.4000 0.00000 197 4.4886 0.00000 198 4.4985 0.00000 199 4.6602 0.00000 200 4.6943 0.00000 201 4.7979 0.00000 202 4.8336 0.00000 203 4.8524 0.00000 204 4.9716 0.00000 205 5.0035 0.00000 206 5.0062 0.00000 207 5.0585 0.00000 208 5.1914 0.00000 209 5.2543 0.00000 210 5.3446 0.00000 211 5.4166 0.00000 212 5.4889 0.00000 213 5.5914 0.00000 214 5.6059 0.00000 215 5.6493 0.00000 216 5.6612 0.00000 217 5.6905 0.00000 218 5.7274 0.00000 219 5.7731 0.00000 220 5.8420 0.00000 221 5.8745 0.00000 222 5.8790 0.00000 223 5.9422 0.00000 224 6.0129 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.009 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.016 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.016 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289044 Edisp (eV): -5.31626 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78829.45133 79233.34509-85744.73281 -395.19935 384.89673 322.40279 Hartree 83610.82747 83947.68942-77985.23705 -201.54916 188.10563 187.21911 E(xc) -1470.77420 -1470.12762 -1473.79116 -0.94591 1.03276 0.86641 Local ************************159365.35369 559.85743 -533.90124 -482.72510 n-local -843.02588 -835.58906 -856.93273 -2.94193 0.75346 1.10538 augment 207.29820 208.74778 219.94424 2.35596 -2.54313 -1.64575 Kinetic 6070.76694 6078.27591 6265.43711 38.80575 -37.96938 -28.15791 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72523 -6.48326 -5.85189 0.08221 -0.11122 -0.01251 ------------------------------------------------------------------------------------- Total 3.31642 1.04248 -3.07196 0.46499 0.26361 -0.94757 in kB 2.86274 0.89987 -2.65172 0.40138 0.22755 -0.81795 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 0.162E+01 0.145E+03 -.266E+01 -.110E+01 -.146E+03 -.602E+00 -.539E+00 0.151E+01 0.346E-04 -.737E-04 0.852E-03 0.327E+01 0.162E+01 0.145E+03 -.266E+01 -.110E+01 -.146E+03 -.602E+00 -.539E+00 0.151E+01 0.346E-04 -.737E-04 0.852E-03 -.126E+00 0.423E+00 -.279E+03 -.978E-01 -.106E+01 0.278E+03 0.230E+00 0.655E+00 0.108E+01 -.230E-03 -.465E-04 -.785E-03 -.126E+00 0.423E+00 -.279E+03 -.978E-01 -.106E+01 0.278E+03 0.230E+00 0.655E+00 0.108E+01 -.230E-03 -.465E-04 -.785E-03 -.925E+01 -.626E+01 -.290E+03 0.793E+01 0.779E+01 0.284E+03 0.130E+01 -.153E+01 0.593E+01 0.411E-02 0.130E-02 -.213E-02 0.519E+01 0.299E+01 0.992E+03 -.639E+01 -.583E+01 -.999E+03 0.123E+01 0.283E+01 0.611E+01 -.316E-02 -.118E-02 0.839E-02 -.925E+01 -.626E+01 -.290E+03 0.793E+01 0.779E+01 0.284E+03 0.130E+01 -.153E+01 0.593E+01 0.411E-02 0.130E-02 -.213E-02 0.519E+01 0.299E+01 0.992E+03 -.639E+01 -.583E+01 -.999E+03 0.123E+01 0.283E+01 0.611E+01 -.316E-02 -.118E-02 0.839E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.219E+02 0.990E+01 0.263E-02 0.669E-02 -.170E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.257E+02 0.188E+02 -.160E-01 0.319E-02 0.533E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.219E+02 0.990E+01 0.263E-02 0.669E-02 -.170E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.257E+02 0.188E+02 -.160E-01 0.319E-02 0.533E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.987E+02 0.891E+03 -.178E+01 -.107E+02 -.305E+02 0.942E-02 0.204E-02 -.573E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.851E-02 0.461E-02 0.138E-01 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.987E+02 0.891E+03 -.178E+01 -.107E+02 -.305E+02 0.942E-02 0.204E-02 -.573E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.851E-02 0.461E-02 0.138E-01 0.618E+01 -.203E+03 0.328E+02 -.829E+01 0.244E+03 -.634E+02 0.212E+01 -.410E+02 0.307E+02 0.606E-02 0.174E-02 -.349E-02 0.612E+02 0.986E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.756E-02 -.547E-02 0.749E-02 0.618E+01 -.203E+03 0.328E+02 -.829E+01 0.244E+03 -.634E+02 0.212E+01 -.410E+02 0.307E+02 0.606E-02 0.174E-02 -.349E-02 0.612E+02 0.986E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.756E-02 -.547E-02 0.749E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.816E+01 0.270E-03 -.676E-02 -.182E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 0.412E-02 0.318E-02 0.903E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.816E+01 0.270E-03 -.676E-02 -.182E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 0.412E-02 0.318E-02 0.903E-02 -.586E+01 -.164E+02 0.197E+03 -.880E+01 0.105E+02 -.232E+03 0.147E+02 0.587E+01 0.351E+02 -.303E-02 -.142E-02 -.772E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.418E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.266E-02 0.261E-02 0.249E-02 -.586E+01 -.164E+02 0.197E+03 -.880E+01 0.105E+02 -.232E+03 0.147E+02 0.587E+01 0.351E+02 -.303E-02 -.142E-02 -.772E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.418E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.266E-02 0.261E-02 0.249E-02 -.371E+02 0.402E+02 0.934E+02 0.727E+02 -.501E+02 -.738E+02 -.356E+02 0.989E+01 -.197E+02 -.632E-03 0.887E-02 -.264E-02 0.446E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.214E-02 -.260E-02 0.362E-02 -.371E+02 0.402E+02 0.934E+02 0.727E+02 -.501E+02 -.738E+02 -.356E+02 0.989E+01 -.197E+02 -.632E-03 0.887E-02 -.264E-02 0.446E+02 -.545E+02 0.733E+03 -.675E+02 0.616E+02 -.722E+03 0.229E+02 -.714E+01 -.116E+02 -.214E-02 -.260E-02 0.362E-02 0.552E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.925E+01 -.309E+02 -.348E-02 0.364E-03 0.354E-02 -.577E+02 -.961E+01 0.519E+03 0.440E+02 -.357E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.238E-02 -.225E-05 -.195E-03 0.552E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.925E+01 -.309E+02 -.348E-02 0.364E-03 0.354E-02 -.577E+02 -.961E+01 0.519E+03 0.440E+02 -.357E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.238E-02 -.225E-05 -.195E-03 0.331E+01 -.712E+01 -.757E+03 -.212E+02 0.844E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 0.398E-02 -.108E-02 0.540E-03 0.319E+02 0.738E+01 -.108E+04 -.524E+02 0.919E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.383E-02 0.179E-02 -.751E-03 0.331E+01 -.712E+01 -.757E+03 -.212E+02 0.844E+01 0.785E+03 0.179E+02 -.130E+01 -.280E+02 0.398E-02 -.108E-02 0.540E-03 0.319E+02 0.738E+01 -.108E+04 -.524E+02 0.919E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.383E-02 0.179E-02 -.751E-03 0.200E+01 0.409E+00 -.786E+03 0.146E+02 0.211E+01 0.813E+03 -.166E+02 -.250E+01 -.267E+02 0.303E-02 -.175E-02 -.247E-02 -.328E+02 0.979E+01 -.108E+04 0.550E+02 0.753E+01 0.111E+04 -.222E+02 -.173E+02 -.269E+02 0.408E-02 -.152E-02 -.241E-02 0.200E+01 0.409E+00 -.786E+03 0.146E+02 0.211E+01 0.813E+03 -.166E+02 -.250E+01 -.267E+02 0.303E-02 -.175E-02 -.247E-02 -.328E+02 0.979E+01 -.108E+04 0.550E+02 0.753E+01 0.111E+04 -.222E+02 -.173E+02 -.269E+02 0.408E-02 -.152E-02 -.241E-02 -.320E+02 -.310E+02 -.110E+04 0.585E+02 0.345E+02 0.107E+04 -.266E+02 -.352E+01 0.326E+02 0.546E-02 -.513E-02 -.658E-03 0.598E+01 -.908E+01 -.394E+03 -.463E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 0.667E-03 -.522E-03 -.290E-03 -.320E+02 -.310E+02 -.110E+04 0.585E+02 0.345E+02 0.107E+04 -.266E+02 -.352E+01 0.326E+02 0.546E-02 -.513E-02 -.658E-03 0.598E+01 -.908E+01 -.394E+03 -.463E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 0.667E-03 -.522E-03 -.290E-03 0.103E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.510E+01 -.593E-04 -.103E-03 -.276E-03 0.160E+01 0.122E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.189E-03 -.120E-03 0.778E-03 0.103E+02 -.530E+02 -.247E+02 -.120E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.510E+01 -.593E-04 -.103E-03 -.276E-03 0.160E+01 0.122E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.189E-03 -.120E-03 0.778E-03 -.495E+02 0.308E+02 -.422E+01 0.556E+02 -.352E+02 0.753E+01 -.615E+01 0.443E+01 -.328E+01 -.703E-04 -.124E-03 -.271E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 0.439E-04 -.237E-03 0.126E-02 -.495E+02 0.308E+02 -.422E+01 0.556E+02 -.352E+02 0.753E+01 -.615E+01 0.443E+01 -.328E+01 -.703E-04 -.124E-03 -.271E-03 0.409E+02 -.235E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.223E+01 0.439E-04 -.237E-03 0.126E-02 0.562E+02 0.508E+02 0.578E+02 -.621E+02 -.558E+02 -.607E+02 0.599E+01 0.499E+01 0.294E+01 -.354E-03 0.319E-03 -.168E-03 -.349E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 0.210E-03 0.200E-03 0.899E-03 0.562E+02 0.508E+02 0.578E+02 -.621E+02 -.558E+02 -.607E+02 0.599E+01 0.499E+01 0.294E+01 -.354E-03 0.319E-03 -.168E-03 -.349E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 0.210E-03 0.200E-03 0.899E-03 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.292E+01 -.735E+01 0.570E+00 -.125E-04 -.111E-04 -.197E-03 -.919E+01 0.224E+02 0.190E+03 0.982E+01 -.279E+02 -.195E+03 -.617E+00 0.548E+01 0.474E+01 -.231E-03 0.358E-03 0.136E-02 0.256E+02 -.584E+02 0.220E+02 -.286E+02 0.658E+02 -.225E+02 0.292E+01 -.735E+01 0.570E+00 -.125E-04 -.111E-04 -.197E-03 -.919E+01 0.224E+02 0.190E+03 0.982E+01 -.279E+02 -.195E+03 -.617E+00 0.548E+01 0.474E+01 -.231E-03 0.358E-03 0.136E-02 -.683E+02 -.192E+02 0.733E+02 0.756E+02 0.206E+02 -.764E+02 -.728E+01 -.139E+01 0.303E+01 -.125E-03 0.103E-03 0.280E-03 0.852E+00 -.264E+01 0.161E+03 -.419E+01 0.319E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.246E-03 0.259E-05 0.117E-02 -.683E+02 -.192E+02 0.733E+02 0.756E+02 0.206E+02 -.764E+02 -.728E+01 -.139E+01 0.303E+01 -.125E-03 0.103E-03 0.280E-03 0.852E+00 -.264E+01 0.161E+03 -.419E+01 0.319E+01 -.166E+03 0.336E+01 -.544E+00 0.468E+01 0.246E-03 0.259E-05 0.117E-02 0.296E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.216E+01 0.382E+01 0.385E+01 -.319E-03 0.444E-04 0.737E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 0.130E-03 0.172E-03 0.364E-03 0.296E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.216E+01 0.382E+01 0.385E+01 -.319E-03 0.444E-04 0.737E-03 -.600E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.683E+01 -.396E+01 0.162E+01 0.130E-03 0.172E-03 0.364E-03 0.260E+01 -.214E+02 -.410E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.431E+01 0.566E+01 0.231E-03 0.134E-03 -.370E-03 0.162E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.248E-03 -.789E-04 -.299E-03 0.260E+01 -.214E+02 -.410E+02 -.376E+01 0.257E+02 0.353E+02 0.116E+01 -.431E+01 0.566E+01 0.231E-03 0.134E-03 -.370E-03 0.162E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.346E+00 0.720E+01 0.245E+01 0.248E-03 -.789E-04 -.299E-03 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.139E+01 0.166E-04 0.362E-03 -.218E-03 -.510E+02 -.195E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.149E-04 -.588E-05 0.741E-04 -.493E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.622E+01 0.396E+01 0.139E+01 0.166E-04 0.362E-03 -.218E-03 -.510E+02 -.195E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.149E-04 -.588E-05 0.741E-04 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.373E-04 -.388E-03 -.623E-03 0.527E+02 -.179E+02 -.147E+03 -.593E+02 0.203E+02 0.144E+03 0.655E+01 -.239E+01 0.316E+01 0.126E-03 0.193E-04 -.633E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.598E+01 0.398E+01 0.154E+01 0.373E-04 -.388E-03 -.623E-03 0.527E+02 -.179E+02 -.147E+03 -.593E+02 0.203E+02 0.144E+03 0.655E+01 -.239E+01 0.316E+01 0.126E-03 0.193E-04 -.633E-03 -.312E+01 -.141E+02 -.486E+02 0.423E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.167E-03 -.171E-03 -.457E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.787E-01 0.745E+01 0.212E+01 0.184E-03 0.336E-04 -.365E-03 -.312E+01 -.141E+02 -.486E+02 0.423E+01 0.179E+02 0.434E+02 -.112E+01 -.381E+01 0.521E+01 0.167E-03 -.171E-03 -.457E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.787E-01 0.745E+01 0.212E+01 0.184E-03 0.336E-04 -.365E-03 0.583E+02 -.567E+02 -.208E+03 -.642E+02 0.624E+02 0.210E+03 0.593E+01 -.567E+01 -.197E+01 0.732E-04 -.238E-03 -.123E-03 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.263E-03 -.142E-04 -.342E-03 0.583E+02 -.567E+02 -.208E+03 -.642E+02 0.624E+02 0.210E+03 0.593E+01 -.567E+01 -.197E+01 0.732E-04 -.238E-03 -.123E-03 0.388E+02 0.107E+02 -.370E+01 -.455E+02 -.123E+02 -.385E+00 0.666E+01 0.158E+01 0.404E+01 -.263E-03 -.142E-04 -.342E-03 -.743E+01 0.530E+02 -.246E+03 0.816E+01 -.587E+02 0.253E+03 -.747E+00 0.572E+01 -.618E+01 0.548E-03 -.170E-03 -.607E-03 -.331E+02 0.224E+02 -.620E+01 0.394E+02 -.251E+02 0.231E+01 -.632E+01 0.272E+01 0.386E+01 -.280E-03 -.350E-04 -.273E-03 -.743E+01 0.530E+02 -.246E+03 0.816E+01 -.587E+02 0.253E+03 -.747E+00 0.572E+01 -.618E+01 0.548E-03 -.170E-03 -.607E-03 -.331E+02 0.224E+02 -.620E+01 0.394E+02 -.251E+02 0.231E+01 -.632E+01 0.272E+01 0.386E+01 -.280E-03 -.350E-04 -.273E-03 ----------------------------------------------------------------------------------------------- 0.918E-02 0.352E+02 0.150E+03 0.597E-12 -.558E-12 -.107E-11 -.435E-02 -.352E+02 -.150E+03 -.346E-02 0.178E-01 0.652E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20978 -0.12966 15.13950 0.006336 0.004351 -0.001065 3.39546 4.82064 15.13950 0.006336 0.004351 -0.001065 6.93925 9.13753 21.22274 0.003145 0.013352 0.004309 3.33401 4.18723 21.22274 0.003145 0.013352 0.004309 3.24119 8.19509 19.00756 -0.007906 0.005770 0.019542 3.83238 1.51264 12.62736 0.035596 -0.017370 -0.028523 6.84642 3.24479 19.00756 -0.007906 0.005770 0.019542 0.22715 6.46294 12.62736 0.035596 -0.017370 -0.028523 0.88097 2.45735 18.78716 0.003436 -0.002406 0.000447 6.34065 7.40001 12.30777 -0.024918 0.016601 -0.002228 4.48620 7.40765 18.78716 0.003436 -0.002406 0.000447 2.73541 2.44971 12.30777 -0.024918 0.016601 -0.002228 3.32160 8.74133 20.48026 0.002822 -0.000867 -0.008334 3.91601 0.35556 11.77092 0.000966 0.004670 0.015069 6.92683 3.79104 20.48026 0.002822 -0.000867 -0.008334 0.31078 5.30586 11.77092 0.000966 0.004670 0.015069 3.11033 9.34246 18.13906 0.010648 0.006828 0.002886 3.58741 0.99421 14.09741 0.000428 -0.012359 0.018267 6.71556 4.39216 18.13906 0.010648 0.006828 0.002886 -0.01782 5.94451 14.09741 0.000428 -0.012359 0.018267 2.07772 7.27859 18.94984 -0.010368 -0.013663 0.000916 5.13454 2.27903 12.70286 0.010620 0.005939 0.010861 5.68296 2.32829 18.94984 -0.010368 -0.013663 0.000916 1.52930 7.22932 12.70286 0.010620 0.005939 0.010861 1.13512 0.61367 16.57138 0.005340 -0.010367 -0.004314 5.43991 8.79072 14.20974 -0.003100 -0.006060 0.002187 4.74036 5.56397 16.57138 0.005340 -0.010367 -0.004314 1.83468 3.84042 14.20974 -0.003100 -0.006060 0.002187 1.85705 5.15281 16.63748 0.005504 -0.030045 0.004445 4.90699 4.60002 13.88690 -0.002556 -0.020372 -0.014310 5.46229 0.20252 16.63748 0.005504 -0.030045 0.004445 1.30176 9.55031 13.88690 -0.002556 -0.020372 -0.014310 0.53940 7.70895 15.88486 -0.008667 0.014159 0.012769 6.71894 1.88331 14.64477 0.012533 0.017469 -0.000395 4.14464 2.75866 15.88486 -0.008667 0.014159 0.012769 3.11370 6.83360 14.64477 0.012533 0.017469 -0.000395 1.26422 0.58742 20.65359 0.001181 0.010651 0.014369 1.24222 7.88337 21.99226 -0.008823 -0.018010 0.001722 4.86945 5.53771 20.65359 0.001181 0.010651 0.014369 4.84746 2.93307 21.99226 -0.008823 -0.018010 0.001722 1.75928 5.50323 20.76883 -0.006641 0.013651 -0.006744 1.83589 2.91495 21.98353 0.014804 -0.014118 0.001430 5.36451 0.55294 20.76883 -0.006641 0.013651 -0.006744 5.44112 7.86525 21.98353 0.014804 -0.014118 0.001430 3.42965 5.11830 23.15247 -0.011783 0.005979 0.001720 3.30221 3.38367 19.39347 0.001002 -0.000865 0.004120 7.03489 0.16800 23.15247 -0.011783 0.005979 0.001720 6.90744 8.33396 19.39347 0.001002 -0.000865 0.004120 0.93804 1.34523 17.18249 -0.004298 0.009788 0.005965 5.77110 8.25592 13.37442 -0.001850 0.002715 -0.003717 4.54327 6.29553 17.18249 -0.004298 0.009788 0.005965 2.16587 3.30563 13.37442 -0.001850 0.002715 -0.003717 1.85976 0.10177 16.98009 -0.003527 0.002411 0.002264 4.75369 9.44426 13.91320 0.011124 -0.009527 -0.003551 5.46500 5.05206 16.98009 -0.003527 0.002411 0.002264 1.14846 4.49396 13.91320 0.011124 -0.009527 -0.003551 1.14333 4.58388 16.29144 0.009494 0.004291 0.002777 5.75764 5.12733 13.91893 0.012509 0.007612 0.003100 4.74857 9.53417 16.29144 0.009494 0.004291 0.002777 2.15241 0.17703 13.91893 0.012509 0.007612 0.003100 1.47754 6.06132 16.55552 -0.000926 0.015027 -0.002512 5.00620 3.83783 13.24314 -0.001244 0.007458 0.007928 5.08277 1.11102 16.55552 -0.000926 0.015027 -0.002512 1.40097 8.78812 13.24314 -0.001244 0.007458 0.007928 1.43509 7.87533 15.50819 0.013230 -0.002960 -0.005245 6.11616 1.99293 13.80301 -0.001454 -0.003927 -0.001340 5.04032 2.92504 15.50819 0.013230 -0.002960 -0.005245 2.51093 6.94323 13.80301 -0.001454 -0.003927 -0.001340 0.18497 7.02750 15.17911 0.000187 -0.002746 -0.006235 0.33956 2.36629 14.43647 -0.009875 -0.010214 0.005693 3.79020 2.07721 15.17911 0.000187 -0.002746 -0.006235 3.94479 7.31658 14.43647 -0.009875 -0.010214 0.005693 1.11091 1.18561 19.85903 -0.010564 -0.007868 -0.013632 1.20526 6.94646 21.66000 0.005578 0.009166 0.000233 4.71614 6.13591 19.85903 -0.010564 -0.007868 -0.013632 4.81050 1.99616 21.66000 0.005578 0.009166 0.000233 2.08710 0.06144 20.45637 -0.004083 -0.007658 -0.001838 2.08389 8.19819 21.55648 0.004880 0.001565 -0.001740 5.69233 5.01173 20.45637 -0.004083 -0.007658 -0.001838 5.68912 3.24789 21.55648 0.004880 0.001565 -0.001740 0.94859 4.96033 20.54857 0.002383 -0.004411 -0.001126 0.98818 3.21628 21.56275 -0.022442 0.002788 -0.011873 4.55382 0.01003 20.54857 0.002383 -0.004411 -0.001126 4.59342 8.16657 21.56275 -0.022442 0.002788 -0.011873 1.92549 6.10198 19.95790 0.003652 -0.006863 -0.003151 1.84171 1.96514 21.69863 -0.008223 0.007554 0.004412 5.53073 1.15168 19.95790 0.003652 -0.006863 -0.003151 5.44694 6.91544 21.69863 -0.008223 0.007554 0.004412 2.73756 5.75503 23.40080 -0.001855 0.010327 -0.005285 2.48033 3.17878 18.88900 -0.003831 -0.003632 -0.010928 6.34279 0.80474 23.40080 -0.001855 0.010327 -0.005285 6.08557 8.12907 18.88900 -0.003831 -0.003632 -0.010928 -0.11350 -0.47871 23.87638 -0.013295 0.003938 -0.005444 0.48379 7.98836 18.90689 -0.005172 0.002246 -0.003901 3.49174 4.47159 23.87638 -0.013295 0.003938 -0.005444 4.08903 3.03807 18.90689 -0.005172 0.002246 -0.003901 ----------------------------------------------------------------------------------- total drift: 0.001377 -0.000094 -0.004661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7870291691 eV energy without entropy= -504.7870291681 energy(sigma->0) = -504.78702917 d Force = 0.5656508E-04[ 0.216E-04, 0.915E-04] d Energy = 0.6520113E-04-0.864E-05 d Force =-0.1997127E+01[-0.200E+01,-0.200E+01] d Ewald =-0.1997126E+01-0.600E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1314460E-03 (-0.4127117E-02) number of electron 320.0000006 magnetization augmentation part 24.2933129 magnetization free energy = -0.499470906980E+03 energy without entropy= -0.499470906979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8118652E-04 (-0.1012746E-03) number of electron 320.0000006 magnetization augmentation part 24.2934613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 1.1490 free energy = -0.499470988167E+03 energy without entropy= -0.499470988166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8834933E-05 (-0.2901144E-05) number of electron 320.0000006 magnetization augmentation part 24.2934613 magnetization free energy = -0.499470979332E+03 energy without entropy= -0.499470979331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6425 2 -41.6425 3 -44.6125 4 -44.6125 5-100.0804 6 -96.0270 7-100.0804 8 -96.0270 9 -79.8501 10 -75.6902 11 -79.8501 12 -75.6902 13 -80.1815 14 -75.2956 15 -80.1815 16 -75.2956 17 -79.4135 18 -76.1774 19 -79.4135 20 -76.1774 21 -79.7604 22 -75.9308 23 -79.7604 24 -75.9308 25 -78.5535 26 -77.0896 27 -78.5535 28 -77.0896 29 -78.4264 30 -76.6535 31 -78.4264 32 -76.6535 33 -77.5562 34 -77.2950 35 -77.5562 36 -77.2950 37 -80.7486 38 -80.7416 39 -80.7486 40 -80.7416 41 -80.7101 42 -80.5733 43 -80.7101 44 -80.5733 45 -81.6544 46 -79.9006 47 -81.6544 48 -79.9006 49 -42.4869 50 -39.3736 51 -42.4869 52 -39.3736 53 -42.3297 54 -40.5160 55 -42.3297 56 -40.5160 57 -42.3034 58 -39.8454 59 -42.3034 60 -39.8454 61 -41.8792 62 -39.7646 63 -41.8792 64 -39.7646 65 -41.3802 66 -39.7057 67 -41.3802 68 -39.7057 69 -40.0265 70 -41.0253 71 -40.0265 72 -41.0253 73 -43.7524 74 -44.1919 75 -43.7524 76 -44.1919 77 -44.1108 78 -44.1242 79 -44.1108 80 -44.1242 81 -44.0328 82 -44.1035 83 -44.0328 84 -44.1035 85 -43.4591 86 -44.0504 87 -43.4591 88 -44.0504 89 -45.5123 90 -43.2912 91 -45.5123 92 -43.2912 93 -45.4757 94 -43.2439 95 -45.4757 96 -43.2439 E-fermi : -1.7124 XC(G=0): -4.2354 alpha+bet : -3.1374 Fermi energy: -1.7123640971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5277 2.00000 2 -28.5098 2.00000 3 -26.3577 2.00000 4 -26.3484 2.00000 5 -25.7249 2.00000 6 -25.6282 2.00000 7 -25.5236 2.00000 8 -25.4440 2.00000 9 -25.4221 2.00000 10 -25.1903 2.00000 11 -25.0686 2.00000 12 -25.0223 2.00000 13 -24.6216 2.00000 14 -24.6148 2.00000 15 -24.4393 2.00000 16 -24.4172 2.00000 17 -24.3895 2.00000 18 -24.3709 2.00000 19 -24.3263 2.00000 20 -24.3137 2.00000 21 -24.1470 2.00000 22 -24.0421 2.00000 23 -23.3176 2.00000 24 -23.2931 2.00000 25 -23.1539 2.00000 26 -23.1517 2.00000 27 -22.1768 2.00000 28 -22.1765 2.00000 29 -21.8333 2.00000 30 -21.8251 2.00000 31 -21.6229 2.00000 32 -21.5392 2.00000 33 -21.3115 2.00000 34 -21.2018 2.00000 35 -20.3734 2.00000 36 -20.3126 2.00000 37 -20.2835 2.00000 38 -20.2537 2.00000 39 -20.1095 2.00000 40 -20.0335 2.00000 41 -14.8420 2.00000 42 -14.4466 2.00000 43 -14.2162 2.00000 44 -14.1934 2.00000 45 -13.8602 2.00000 46 -13.7355 2.00000 47 -13.4703 2.00000 48 -13.1408 2.00000 49 -12.9677 2.00000 50 -12.8474 2.00000 51 -12.8381 2.00000 52 -12.8117 2.00000 53 -12.6081 2.00000 54 -12.5741 2.00000 55 -12.0672 2.00000 56 -11.8575 2.00000 57 -11.7737 2.00000 58 -11.6388 2.00000 59 -11.5838 2.00000 60 -11.3392 2.00000 61 -11.3086 2.00000 62 -11.2232 2.00000 63 -11.0326 2.00000 64 -10.8583 2.00000 65 -10.8167 2.00000 66 -10.7208 2.00000 67 -10.7001 2.00000 68 -10.6910 2.00000 69 -10.5875 2.00000 70 -10.4775 2.00000 71 -10.4052 2.00000 72 -10.2365 2.00000 73 -10.1686 2.00000 74 -10.0566 2.00000 75 -10.0339 2.00000 76 -10.0195 2.00000 77 -9.9801 2.00000 78 -9.7806 2.00000 79 -9.7560 2.00000 80 -9.7502 2.00000 81 -9.7364 2.00000 82 -9.6165 2.00000 83 -9.6107 2.00000 84 -9.4888 2.00000 85 -9.1751 2.00000 86 -8.8808 2.00000 87 -8.7233 2.00000 88 -8.6910 2.00000 89 -8.5078 2.00000 90 -8.4891 2.00000 91 -8.4835 2.00000 92 -8.3576 2.00000 93 -8.3576 2.00000 94 -8.3208 2.00000 95 -8.2127 2.00000 96 -8.1602 2.00000 97 -8.0909 2.00000 98 -8.0850 2.00000 99 -7.9730 2.00000 100 -7.9700 2.00000 101 -7.9089 2.00000 102 -7.9054 2.00000 103 -7.8926 2.00000 104 -7.8416 2.00000 105 -7.8166 2.00000 106 -7.8118 2.00000 107 -7.7489 2.00000 108 -7.7410 2.00000 109 -7.7234 2.00000 110 -7.5285 2.00000 111 -7.5146 2.00000 112 -7.4793 2.00000 113 -7.4578 2.00000 114 -7.3172 2.00000 115 -7.1388 2.00000 116 -6.9405 2.00000 117 -6.8047 2.00000 118 -6.7783 2.00000 119 -6.7614 2.00000 120 -6.7204 2.00000 121 -6.7133 2.00000 122 -6.6808 2.00000 123 -6.4936 2.00000 124 -6.4887 2.00000 125 -6.3383 2.00000 126 -6.3235 2.00000 127 -6.2340 2.00000 128 -6.2321 2.00000 129 -6.1832 2.00000 130 -6.0532 2.00000 131 -6.0387 2.00000 132 -5.9777 2.00000 133 -5.3885 2.00000 134 -5.3215 2.00000 135 -5.3213 2.00000 136 -5.2088 2.00000 137 -5.0414 2.00000 138 -4.9785 2.00000 139 -4.8499 2.00000 140 -4.7652 2.00000 141 -4.5088 2.00000 142 -4.4845 2.00000 143 -4.4299 2.00000 144 -4.2866 2.00000 145 -4.2692 2.00000 146 -4.1556 2.00000 147 -3.9281 2.00000 148 -3.9049 2.00000 149 -3.8033 2.00000 150 -3.7986 2.00000 151 -3.6966 2.00000 152 -3.6782 2.00000 153 -3.5662 2.00000 154 -3.4321 2.00000 155 -2.4624 2.00000 156 -2.3997 2.00000 157 -2.2487 2.00000 158 -2.1456 2.00000 159 -1.9413 2.00000 160 -1.9159 2.00000 161 -1.5118 0.00000 162 -0.2944 0.00000 163 -0.0053 0.00000 164 0.3575 0.00000 165 1.0290 0.00000 166 1.2495 0.00000 167 1.5045 0.00000 168 1.8412 0.00000 169 1.9613 0.00000 170 1.9751 0.00000 171 1.9898 0.00000 172 2.2399 0.00000 173 2.4541 0.00000 174 2.4977 0.00000 175 2.6887 0.00000 176 2.7692 0.00000 177 2.8671 0.00000 178 2.9500 0.00000 179 2.9873 0.00000 180 3.0117 0.00000 181 3.0128 0.00000 182 3.1652 0.00000 183 3.1967 0.00000 184 3.2830 0.00000 185 3.3814 0.00000 186 3.4778 0.00000 187 3.5483 0.00000 188 3.7356 0.00000 189 3.7565 0.00000 190 3.7911 0.00000 191 3.8061 0.00000 192 3.9422 0.00000 193 4.1226 0.00000 194 4.1323 0.00000 195 4.1585 0.00000 196 4.2094 0.00000 197 4.2795 0.00000 198 4.4612 0.00000 199 4.4996 0.00000 200 4.6146 0.00000 201 4.7154 0.00000 202 4.9576 0.00000 203 4.9750 0.00000 204 5.0377 0.00000 205 5.1717 0.00000 206 5.2369 0.00000 207 5.2753 0.00000 208 5.2918 0.00000 209 5.3236 0.00000 210 5.3568 0.00000 211 5.4675 0.00000 212 5.5019 0.00000 213 5.5558 0.00000 214 5.5837 0.00000 215 5.6468 0.00000 216 5.6476 0.00000 217 5.7419 0.00000 218 5.7933 0.00000 219 5.8043 0.00000 220 5.8709 0.00000 221 5.8908 0.00000 222 5.9624 0.00000 223 5.9692 0.00000 224 6.0671 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5211 2.00000 2 -28.5121 2.00000 3 -26.3550 2.00000 4 -26.3503 2.00000 5 -25.7060 2.00000 6 -25.6598 2.00000 7 -25.5009 2.00000 8 -25.4627 2.00000 9 -25.3746 2.00000 10 -25.2594 2.00000 11 -25.0616 2.00000 12 -25.0395 2.00000 13 -24.6773 2.00000 14 -24.6650 2.00000 15 -24.4353 2.00000 16 -24.4325 2.00000 17 -24.4222 2.00000 18 -24.4206 2.00000 19 -24.2160 2.00000 20 -24.1839 2.00000 21 -24.1242 2.00000 22 -24.0461 2.00000 23 -23.3127 2.00000 24 -23.3003 2.00000 25 -23.1533 2.00000 26 -23.1523 2.00000 27 -22.1738 2.00000 28 -22.1734 2.00000 29 -21.8609 2.00000 30 -21.8597 2.00000 31 -21.5785 2.00000 32 -21.5361 2.00000 33 -21.2757 2.00000 34 -21.2240 2.00000 35 -20.3544 2.00000 36 -20.3187 2.00000 37 -20.2891 2.00000 38 -20.2794 2.00000 39 -20.0842 2.00000 40 -20.0464 2.00000 41 -14.8154 2.00000 42 -14.6391 2.00000 43 -14.2108 2.00000 44 -14.1989 2.00000 45 -13.8660 2.00000 46 -13.7878 2.00000 47 -13.3279 2.00000 48 -13.2703 2.00000 49 -13.0882 2.00000 50 -13.0267 2.00000 51 -12.7850 2.00000 52 -12.7583 2.00000 53 -12.5817 2.00000 54 -12.5138 2.00000 55 -11.9814 2.00000 56 -11.9302 2.00000 57 -11.6008 2.00000 58 -11.5264 2.00000 59 -11.4907 2.00000 60 -11.2881 2.00000 61 -11.2588 2.00000 62 -11.2323 2.00000 63 -10.9806 2.00000 64 -10.8717 2.00000 65 -10.8179 2.00000 66 -10.7718 2.00000 67 -10.7357 2.00000 68 -10.6433 2.00000 69 -10.5736 2.00000 70 -10.4851 2.00000 71 -10.2953 2.00000 72 -10.2192 2.00000 73 -10.1074 2.00000 74 -10.0763 2.00000 75 -10.0386 2.00000 76 -9.9989 2.00000 77 -9.9721 2.00000 78 -9.9697 2.00000 79 -9.7744 2.00000 80 -9.7575 2.00000 81 -9.6913 2.00000 82 -9.5870 2.00000 83 -9.5599 2.00000 84 -9.4598 2.00000 85 -9.1267 2.00000 86 -8.8851 2.00000 87 -8.8112 2.00000 88 -8.7126 2.00000 89 -8.5739 2.00000 90 -8.5476 2.00000 91 -8.3944 2.00000 92 -8.3646 2.00000 93 -8.3187 2.00000 94 -8.2862 2.00000 95 -8.2089 2.00000 96 -8.1274 2.00000 97 -8.0991 2.00000 98 -8.0899 2.00000 99 -8.0574 2.00000 100 -8.0344 2.00000 101 -8.0109 2.00000 102 -7.9731 2.00000 103 -7.9360 2.00000 104 -7.8294 2.00000 105 -7.8123 2.00000 106 -7.7592 2.00000 107 -7.7416 2.00000 108 -7.7040 2.00000 109 -7.6538 2.00000 110 -7.5362 2.00000 111 -7.5019 2.00000 112 -7.4959 2.00000 113 -7.4563 2.00000 114 -7.4489 2.00000 115 -7.0746 2.00000 116 -7.0309 2.00000 117 -6.8290 2.00000 118 -6.8162 2.00000 119 -6.7345 2.00000 120 -6.7167 2.00000 121 -6.6849 2.00000 122 -6.6387 2.00000 123 -6.4212 2.00000 124 -6.4099 2.00000 125 -6.3458 2.00000 126 -6.3335 2.00000 127 -6.2860 2.00000 128 -6.2067 2.00000 129 -6.1823 2.00000 130 -6.1641 2.00000 131 -6.0923 2.00000 132 -6.0687 2.00000 133 -5.3963 2.00000 134 -5.3649 2.00000 135 -5.3040 2.00000 136 -5.2192 2.00000 137 -5.0167 2.00000 138 -4.9803 2.00000 139 -4.8335 2.00000 140 -4.7985 2.00000 141 -4.5014 2.00000 142 -4.5010 2.00000 143 -4.3701 2.00000 144 -4.3132 2.00000 145 -4.2742 2.00000 146 -4.2310 2.00000 147 -3.9420 2.00000 148 -3.9347 2.00000 149 -3.7823 2.00000 150 -3.7678 2.00000 151 -3.6992 2.00000 152 -3.6988 2.00000 153 -3.5222 2.00000 154 -3.4556 2.00000 155 -2.4332 2.00000 156 -2.4034 2.00000 157 -2.2194 2.00000 158 -2.1684 2.00000 159 -1.9420 2.00000 160 -1.9300 2.00000 161 -1.1641 0.00000 162 -0.4518 0.00000 163 0.3394 0.00000 164 0.4468 0.00000 165 0.7422 0.00000 166 1.1684 0.00000 167 1.4989 0.00000 168 1.6302 0.00000 169 1.8059 0.00000 170 1.8535 0.00000 171 2.1859 0.00000 172 2.3447 0.00000 173 2.4662 0.00000 174 2.4814 0.00000 175 2.5911 0.00000 176 2.7330 0.00000 177 2.7765 0.00000 178 2.9174 0.00000 179 3.0754 0.00000 180 3.0868 0.00000 181 3.1318 0.00000 182 3.1599 0.00000 183 3.3019 0.00000 184 3.3753 0.00000 185 3.3837 0.00000 186 3.4772 0.00000 187 3.5309 0.00000 188 3.6840 0.00000 189 3.7830 0.00000 190 3.8265 0.00000 191 3.8977 0.00000 192 4.0427 0.00000 193 4.1934 0.00000 194 4.2325 0.00000 195 4.2911 0.00000 196 4.3688 0.00000 197 4.4450 0.00000 198 4.5222 0.00000 199 4.6126 0.00000 200 4.6389 0.00000 201 4.7966 0.00000 202 4.8137 0.00000 203 4.8784 0.00000 204 4.9895 0.00000 205 5.0221 0.00000 206 5.1176 0.00000 207 5.1304 0.00000 208 5.2181 0.00000 209 5.2922 0.00000 210 5.4064 0.00000 211 5.4270 0.00000 212 5.4871 0.00000 213 5.5371 0.00000 214 5.5531 0.00000 215 5.6453 0.00000 216 5.6454 0.00000 217 5.7520 0.00000 218 5.7889 0.00000 219 5.8067 0.00000 220 5.8467 0.00000 221 5.9077 0.00000 222 5.9271 0.00000 223 6.0195 0.00000 224 6.0372 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5188 2.00000 2 -28.5188 2.00000 3 -26.3530 2.00000 4 -26.3530 2.00000 5 -25.6712 2.00000 6 -25.6712 2.00000 7 -25.5422 2.00000 8 -25.5422 2.00000 9 -25.2216 2.00000 10 -25.2216 2.00000 11 -25.0824 2.00000 12 -25.0824 2.00000 13 -24.6167 2.00000 14 -24.6167 2.00000 15 -24.4283 2.00000 16 -24.4283 2.00000 17 -24.3797 2.00000 18 -24.3797 2.00000 19 -24.3210 2.00000 20 -24.3210 2.00000 21 -24.0898 2.00000 22 -24.0898 2.00000 23 -23.3058 2.00000 24 -23.3058 2.00000 25 -23.1529 2.00000 26 -23.1529 2.00000 27 -22.1767 2.00000 28 -22.1767 2.00000 29 -21.8306 2.00000 30 -21.8306 2.00000 31 -21.5789 2.00000 32 -21.5789 2.00000 33 -21.2609 2.00000 34 -21.2609 2.00000 35 -20.3388 2.00000 36 -20.3388 2.00000 37 -20.2680 2.00000 38 -20.2680 2.00000 39 -20.0726 2.00000 40 -20.0726 2.00000 41 -14.6963 2.00000 42 -14.6963 2.00000 43 -14.2050 2.00000 44 -14.2050 2.00000 45 -13.6268 2.00000 46 -13.6268 2.00000 47 -13.4371 2.00000 48 -13.4371 2.00000 49 -12.9140 2.00000 50 -12.9140 2.00000 51 -12.8220 2.00000 52 -12.8220 2.00000 53 -12.6322 2.00000 54 -12.6322 2.00000 55 -11.9137 2.00000 56 -11.9137 2.00000 57 -11.6484 2.00000 58 -11.6484 2.00000 59 -11.4870 2.00000 60 -11.4870 2.00000 61 -11.2912 2.00000 62 -11.2912 2.00000 63 -10.9199 2.00000 64 -10.9199 2.00000 65 -10.7751 2.00000 66 -10.7751 2.00000 67 -10.7495 2.00000 68 -10.7495 2.00000 69 -10.5708 2.00000 70 -10.5708 2.00000 71 -10.2956 2.00000 72 -10.2956 2.00000 73 -10.0881 2.00000 74 -10.0881 2.00000 75 -10.0259 2.00000 76 -10.0259 2.00000 77 -9.8371 2.00000 78 -9.8371 2.00000 79 -9.7322 2.00000 80 -9.7322 2.00000 81 -9.7060 2.00000 82 -9.7060 2.00000 83 -9.5757 2.00000 84 -9.5757 2.00000 85 -8.9956 2.00000 86 -8.9956 2.00000 87 -8.7032 2.00000 88 -8.7032 2.00000 89 -8.5129 2.00000 90 -8.5129 2.00000 91 -8.4501 2.00000 92 -8.4501 2.00000 93 -8.3309 2.00000 94 -8.3309 2.00000 95 -8.1539 2.00000 96 -8.1539 2.00000 97 -8.0910 2.00000 98 -8.0910 2.00000 99 -8.0168 2.00000 100 -8.0168 2.00000 101 -7.9505 2.00000 102 -7.9505 2.00000 103 -7.8474 2.00000 104 -7.8474 2.00000 105 -7.7588 2.00000 106 -7.7588 2.00000 107 -7.7306 2.00000 108 -7.7306 2.00000 109 -7.5677 2.00000 110 -7.5677 2.00000 111 -7.4876 2.00000 112 -7.4876 2.00000 113 -7.4506 2.00000 114 -7.4506 2.00000 115 -7.0878 2.00000 116 -7.0878 2.00000 117 -6.8758 2.00000 118 -6.8758 2.00000 119 -6.7121 2.00000 120 -6.7121 2.00000 121 -6.6763 2.00000 122 -6.6763 2.00000 123 -6.4437 2.00000 124 -6.4437 2.00000 125 -6.3099 2.00000 126 -6.3099 2.00000 127 -6.2111 2.00000 128 -6.2111 2.00000 129 -6.1553 2.00000 130 -6.1553 2.00000 131 -6.0146 2.00000 132 -6.0146 2.00000 133 -5.3334 2.00000 134 -5.3334 2.00000 135 -5.2565 2.00000 136 -5.2565 2.00000 137 -5.0241 2.00000 138 -5.0241 2.00000 139 -4.8006 2.00000 140 -4.8006 2.00000 141 -4.4856 2.00000 142 -4.4856 2.00000 143 -4.3329 2.00000 144 -4.3329 2.00000 145 -4.2618 2.00000 146 -4.2618 2.00000 147 -3.9320 2.00000 148 -3.9320 2.00000 149 -3.7688 2.00000 150 -3.7688 2.00000 151 -3.7182 2.00000 152 -3.7182 2.00000 153 -3.4917 2.00000 154 -3.4917 2.00000 155 -2.4228 2.00000 156 -2.4228 2.00000 157 -2.1969 2.00000 158 -2.1969 2.00000 159 -1.9342 2.00000 160 -1.9342 2.00000 161 -1.0887 0.00000 162 -1.0887 0.00000 163 0.4041 0.00000 164 0.4041 0.00000 165 1.2282 0.00000 166 1.2282 0.00000 167 1.5726 0.00000 168 1.5726 0.00000 169 1.9004 0.00000 170 1.9004 0.00000 171 2.1598 0.00000 172 2.1598 0.00000 173 2.4783 0.00000 174 2.4783 0.00000 175 2.6501 0.00000 176 2.6501 0.00000 177 2.9054 0.00000 178 2.9054 0.00000 179 3.0134 0.00000 180 3.0134 0.00000 181 3.1118 0.00000 182 3.1118 0.00000 183 3.2321 0.00000 184 3.2321 0.00000 185 3.4214 0.00000 186 3.4214 0.00000 187 3.5886 0.00000 188 3.5886 0.00000 189 3.7255 0.00000 190 3.7255 0.00000 191 3.9271 0.00000 192 3.9271 0.00000 193 4.2824 0.00000 194 4.2824 0.00000 195 4.3922 0.00000 196 4.3922 0.00000 197 4.4985 0.00000 198 4.4985 0.00000 199 4.6137 0.00000 200 4.6137 0.00000 201 4.7777 0.00000 202 4.7777 0.00000 203 4.9424 0.00000 204 4.9424 0.00000 205 5.0061 0.00000 206 5.0061 0.00000 207 5.1980 0.00000 208 5.1980 0.00000 209 5.2237 0.00000 210 5.2237 0.00000 211 5.4518 0.00000 212 5.4518 0.00000 213 5.5344 0.00000 214 5.5344 0.00000 215 5.6192 0.00000 216 5.6192 0.00000 217 5.7025 0.00000 218 5.7025 0.00000 219 5.8331 0.00000 220 5.8331 0.00000 221 5.9161 0.00000 222 5.9161 0.00000 223 5.9718 0.00000 224 5.9718 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5168 2.00000 2 -28.5164 2.00000 3 -26.3537 2.00000 4 -26.3514 2.00000 5 -25.6651 2.00000 6 -25.6518 2.00000 7 -25.5662 2.00000 8 -25.5581 2.00000 9 -25.2178 2.00000 10 -25.2004 2.00000 11 -25.1026 2.00000 12 -25.0970 2.00000 13 -24.6819 2.00000 14 -24.6790 2.00000 15 -24.4320 2.00000 16 -24.4282 2.00000 17 -24.4265 2.00000 18 -24.4192 2.00000 19 -24.2022 2.00000 20 -24.2021 2.00000 21 -24.0813 2.00000 22 -24.0763 2.00000 23 -23.3135 2.00000 24 -23.2991 2.00000 25 -23.1544 2.00000 26 -23.1521 2.00000 27 -22.1756 2.00000 28 -22.1717 2.00000 29 -21.8684 2.00000 30 -21.8575 2.00000 31 -21.5667 2.00000 32 -21.5345 2.00000 33 -21.2809 2.00000 34 -21.2269 2.00000 35 -20.3550 2.00000 36 -20.3217 2.00000 37 -20.2829 2.00000 38 -20.2818 2.00000 39 -20.0908 2.00000 40 -20.0398 2.00000 41 -14.7678 2.00000 42 -14.7224 2.00000 43 -14.2134 2.00000 44 -14.1966 2.00000 45 -13.7405 2.00000 46 -13.7248 2.00000 47 -13.4128 2.00000 48 -13.3627 2.00000 49 -13.0880 2.00000 50 -13.0478 2.00000 51 -12.8148 2.00000 52 -12.7492 2.00000 53 -12.5565 2.00000 54 -12.5538 2.00000 55 -11.8647 2.00000 56 -11.7771 2.00000 57 -11.6867 2.00000 58 -11.6570 2.00000 59 -11.4485 2.00000 60 -11.3274 2.00000 61 -11.3034 2.00000 62 -11.1434 2.00000 63 -10.9755 2.00000 64 -10.8869 2.00000 65 -10.8107 2.00000 66 -10.8039 2.00000 67 -10.7516 2.00000 68 -10.6623 2.00000 69 -10.6036 2.00000 70 -10.4421 2.00000 71 -10.2442 2.00000 72 -10.2229 2.00000 73 -10.0841 2.00000 74 -10.0791 2.00000 75 -10.0374 2.00000 76 -9.9924 2.00000 77 -9.9814 2.00000 78 -9.9421 2.00000 79 -9.7399 2.00000 80 -9.6863 2.00000 81 -9.6848 2.00000 82 -9.6795 2.00000 83 -9.5504 2.00000 84 -9.5335 2.00000 85 -9.0766 2.00000 86 -9.0236 2.00000 87 -8.7534 2.00000 88 -8.7416 2.00000 89 -8.6208 2.00000 90 -8.5581 2.00000 91 -8.3979 2.00000 92 -8.3705 2.00000 93 -8.2926 2.00000 94 -8.2852 2.00000 95 -8.1707 2.00000 96 -8.1688 2.00000 97 -8.1082 2.00000 98 -8.0990 2.00000 99 -8.0502 2.00000 100 -8.0466 2.00000 101 -7.9841 2.00000 102 -7.9723 2.00000 103 -7.8841 2.00000 104 -7.8490 2.00000 105 -7.7751 2.00000 106 -7.7544 2.00000 107 -7.6648 2.00000 108 -7.6587 2.00000 109 -7.5861 2.00000 110 -7.5689 2.00000 111 -7.5556 2.00000 112 -7.4716 2.00000 113 -7.4542 2.00000 114 -7.4072 2.00000 115 -7.1763 2.00000 116 -7.0309 2.00000 117 -6.9805 2.00000 118 -6.7638 2.00000 119 -6.7365 2.00000 120 -6.7215 2.00000 121 -6.6703 2.00000 122 -6.6480 2.00000 123 -6.4656 2.00000 124 -6.3838 2.00000 125 -6.3549 2.00000 126 -6.2823 2.00000 127 -6.2640 2.00000 128 -6.2248 2.00000 129 -6.1835 2.00000 130 -6.1727 2.00000 131 -6.0819 2.00000 132 -6.0704 2.00000 133 -5.4240 2.00000 134 -5.3402 2.00000 135 -5.2932 2.00000 136 -5.1959 2.00000 137 -5.0228 2.00000 138 -4.9572 2.00000 139 -4.8431 2.00000 140 -4.8329 2.00000 141 -4.5360 2.00000 142 -4.4264 2.00000 143 -4.3925 2.00000 144 -4.3320 2.00000 145 -4.2539 2.00000 146 -4.2351 2.00000 147 -3.9429 2.00000 148 -3.9278 2.00000 149 -3.8233 2.00000 150 -3.7401 2.00000 151 -3.7115 2.00000 152 -3.7085 2.00000 153 -3.5033 2.00000 154 -3.4535 2.00000 155 -2.4432 2.00000 156 -2.4033 2.00000 157 -2.2271 2.00000 158 -2.1546 2.00000 159 -1.9422 2.00000 160 -1.9257 2.00000 161 -0.8944 0.00000 162 -0.7514 0.00000 163 0.2161 0.00000 164 0.3112 0.00000 165 0.9292 0.00000 166 1.0776 0.00000 167 1.5332 0.00000 168 1.6872 0.00000 169 2.0552 0.00000 170 2.0961 0.00000 171 2.1491 0.00000 172 2.2957 0.00000 173 2.4717 0.00000 174 2.5578 0.00000 175 2.6568 0.00000 176 2.6736 0.00000 177 2.8309 0.00000 178 2.9227 0.00000 179 2.9989 0.00000 180 3.1219 0.00000 181 3.1425 0.00000 182 3.1644 0.00000 183 3.2487 0.00000 184 3.2624 0.00000 185 3.3399 0.00000 186 3.4381 0.00000 187 3.5852 0.00000 188 3.6155 0.00000 189 3.7015 0.00000 190 3.7131 0.00000 191 3.8941 0.00000 192 3.9177 0.00000 193 4.1630 0.00000 194 4.1683 0.00000 195 4.3257 0.00000 196 4.3994 0.00000 197 4.4895 0.00000 198 4.4990 0.00000 199 4.6618 0.00000 200 4.6946 0.00000 201 4.8009 0.00000 202 4.8390 0.00000 203 4.8548 0.00000 204 4.9758 0.00000 205 5.0030 0.00000 206 5.0069 0.00000 207 5.0591 0.00000 208 5.1946 0.00000 209 5.2540 0.00000 210 5.3499 0.00000 211 5.4166 0.00000 212 5.4895 0.00000 213 5.5973 0.00000 214 5.6093 0.00000 215 5.6534 0.00000 216 5.6620 0.00000 217 5.6945 0.00000 218 5.7266 0.00000 219 5.7749 0.00000 220 5.8415 0.00000 221 5.8767 0.00000 222 5.8813 0.00000 223 5.9446 0.00000 224 6.0148 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.003 0.007 -0.003 9.686 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.003 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289042 Edisp (eV): -5.31633 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78829.77134 79235.30206-85745.88957 -394.84481 385.71243 322.19439 Hartree 83612.40777 83949.75977-77987.35889 -201.55369 188.23597 187.06724 E(xc) -1470.76725 -1470.11877 -1473.77999 -0.94620 1.03382 0.86699 Local ************************159368.75404 559.56048 -534.71610 -482.35578 n-local -843.03389 -835.58360 -856.91027 -2.92991 0.77396 1.10383 augment 207.30250 208.74275 219.93648 2.35769 -2.54644 -1.64681 Kinetic 6070.85408 6078.19678 6265.27068 38.81421 -38.06179 -28.17376 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72658 -6.48389 -5.85204 0.08210 -0.11089 -0.01244 ------------------------------------------------------------------------------------- Total 3.21826 1.03129 -3.09092 0.53986 0.32097 -0.95634 in kB 2.77801 0.89022 -2.66809 0.46601 0.27706 -0.82551 external pressure = 0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.330E+01 0.158E+01 0.145E+03 -.269E+01 -.107E+01 -.146E+03 -.608E+00 -.535E+00 0.151E+01 0.166E-03 0.677E-03 -.102E-02 0.330E+01 0.158E+01 0.145E+03 -.269E+01 -.107E+01 -.146E+03 -.608E+00 -.535E+00 0.151E+01 0.166E-03 0.677E-03 -.102E-02 -.122E+00 0.426E+00 -.279E+03 -.101E+00 -.106E+01 0.278E+03 0.229E+00 0.652E+00 0.108E+01 -.787E-04 0.305E-03 0.283E-03 -.122E+00 0.426E+00 -.279E+03 -.101E+00 -.106E+01 0.278E+03 0.229E+00 0.652E+00 0.108E+01 -.787E-04 0.305E-03 0.283E-03 -.937E+01 -.623E+01 -.290E+03 0.803E+01 0.776E+01 0.284E+03 0.131E+01 -.155E+01 0.593E+01 0.210E-02 0.140E-02 0.289E-02 0.533E+01 0.300E+01 0.992E+03 -.653E+01 -.584E+01 -.999E+03 0.120E+01 0.286E+01 0.613E+01 0.119E-03 -.299E-02 -.282E-02 -.937E+01 -.623E+01 -.290E+03 0.803E+01 0.776E+01 0.284E+03 0.131E+01 -.155E+01 0.593E+01 0.210E-02 0.140E-02 0.289E-02 0.533E+01 0.300E+01 0.992E+03 -.653E+01 -.584E+01 -.999E+03 0.120E+01 0.286E+01 0.613E+01 0.119E-03 -.299E-02 -.282E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.121E-02 0.770E-02 0.279E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.709E-03 -.911E-02 -.152E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.121E-02 0.770E-02 0.279E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.709E-03 -.911E-02 -.152E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.176E+01 -.107E+02 -.305E+02 0.751E-02 0.233E-02 0.264E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.605E-02 -.130E-02 -.216E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.176E+01 -.107E+02 -.305E+02 0.751E-02 0.233E-02 0.264E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.605E-02 -.130E-02 -.216E-02 0.616E+01 -.203E+03 0.327E+02 -.827E+01 0.244E+03 -.634E+02 0.213E+01 -.410E+02 0.307E+02 0.214E-02 -.878E-03 0.938E-03 0.612E+02 0.986E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.433E-02 -.538E-03 -.126E-01 0.616E+01 -.203E+03 0.327E+02 -.827E+01 0.244E+03 -.634E+02 0.213E+01 -.410E+02 0.307E+02 0.214E-02 -.878E-03 0.938E-03 0.612E+02 0.986E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.433E-02 -.538E-03 -.126E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.817E+01 0.533E-02 -.611E-03 0.376E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.228E-02 -.242E-02 -.488E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.817E+01 0.533E-02 -.611E-03 0.376E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.228E-02 -.242E-02 -.488E-02 -.584E+01 -.165E+02 0.197E+03 -.883E+01 0.106E+02 -.232E+03 0.147E+02 0.586E+01 0.351E+02 -.626E-02 0.477E-02 0.922E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.153E-02 0.628E-02 -.479E-02 -.584E+01 -.165E+02 0.197E+03 -.883E+01 0.106E+02 -.232E+03 0.147E+02 0.586E+01 0.351E+02 -.626E-02 0.477E-02 0.922E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.153E-02 0.628E-02 -.479E-02 -.371E+02 0.400E+02 0.934E+02 0.727E+02 -.499E+02 -.737E+02 -.356E+02 0.988E+01 -.197E+02 -.168E-02 0.263E-01 -.358E-02 0.446E+02 -.546E+02 0.733E+03 -.675E+02 0.618E+02 -.722E+03 0.229E+02 -.716E+01 -.116E+02 0.130E-02 0.687E-02 0.236E-02 -.371E+02 0.400E+02 0.934E+02 0.727E+02 -.499E+02 -.737E+02 -.356E+02 0.988E+01 -.197E+02 -.168E-02 0.263E-01 -.358E-02 0.446E+02 -.546E+02 0.733E+03 -.675E+02 0.618E+02 -.722E+03 0.229E+02 -.716E+01 -.116E+02 0.130E-02 0.687E-02 0.236E-02 0.552E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.926E+01 -.309E+02 0.201E-02 -.520E-02 -.397E-02 -.576E+02 -.956E+01 0.519E+03 0.438E+02 -.361E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.118E-01 -.802E-02 -.687E-02 0.552E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.926E+01 -.309E+02 0.201E-02 -.520E-02 -.397E-02 -.576E+02 -.956E+01 0.519E+03 0.438E+02 -.361E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.118E-01 -.802E-02 -.687E-02 0.327E+01 -.709E+01 -.757E+03 -.211E+02 0.845E+01 0.785E+03 0.179E+02 -.133E+01 -.280E+02 0.439E-02 -.585E-02 -.146E-02 0.319E+02 0.728E+01 -.108E+04 -.524E+02 0.930E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.104E-01 0.117E-01 0.826E-03 0.327E+01 -.709E+01 -.757E+03 -.211E+02 0.845E+01 0.785E+03 0.179E+02 -.133E+01 -.280E+02 0.439E-02 -.585E-02 -.146E-02 0.319E+02 0.728E+01 -.108E+04 -.524E+02 0.930E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.104E-01 0.117E-01 0.826E-03 0.203E+01 0.484E+00 -.786E+03 0.146E+02 0.206E+01 0.813E+03 -.166E+02 -.252E+01 -.267E+02 0.494E-02 -.762E-02 0.392E-02 -.327E+02 0.968E+01 -.108E+04 0.550E+02 0.768E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.559E-02 0.733E-02 -.174E-02 0.203E+01 0.484E+00 -.786E+03 0.146E+02 0.206E+01 0.813E+03 -.166E+02 -.252E+01 -.267E+02 0.494E-02 -.762E-02 0.392E-02 -.327E+02 0.968E+01 -.108E+04 0.550E+02 0.768E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.559E-02 0.733E-02 -.174E-02 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.344E+02 0.107E+04 -.266E+02 -.350E+01 0.326E+02 0.946E-02 -.694E-02 -.940E-04 0.602E+01 -.908E+01 -.394E+03 -.468E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 0.297E-03 0.130E-02 0.205E-02 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.344E+02 0.107E+04 -.266E+02 -.350E+01 0.326E+02 0.946E-02 -.694E-02 -.940E-04 0.602E+01 -.908E+01 -.394E+03 -.468E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 0.297E-03 0.130E-02 0.205E-02 0.103E+02 -.530E+02 -.247E+02 -.120E+02 0.593E+02 0.298E+02 0.180E+01 -.635E+01 -.509E+01 -.117E-03 -.331E-03 -.288E-03 0.160E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.490E-03 0.515E-03 -.532E-03 0.103E+02 -.530E+02 -.247E+02 -.120E+02 0.593E+02 0.298E+02 0.180E+01 -.635E+01 -.509E+01 -.117E-03 -.331E-03 -.288E-03 0.160E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.287E+01 0.448E+01 -.490E-03 0.515E-03 -.532E-03 -.495E+02 0.308E+02 -.425E+01 0.557E+02 -.353E+02 0.757E+01 -.616E+01 0.443E+01 -.329E+01 0.890E-04 -.104E-03 0.141E-03 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 0.380E-04 0.270E-03 -.886E-03 -.495E+02 0.308E+02 -.425E+01 0.557E+02 -.353E+02 0.757E+01 -.616E+01 0.443E+01 -.329E+01 0.890E-04 -.104E-03 0.141E-03 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 0.380E-04 0.270E-03 -.886E-03 0.562E+02 0.508E+02 0.578E+02 -.622E+02 -.558E+02 -.608E+02 0.601E+01 0.500E+01 0.295E+01 -.950E-03 0.601E-03 -.538E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 -.374E-03 -.170E-03 -.487E-03 0.562E+02 0.508E+02 0.578E+02 -.622E+02 -.558E+02 -.608E+02 0.601E+01 0.500E+01 0.295E+01 -.950E-03 0.601E-03 -.538E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.284E+00 -.374E-03 -.170E-03 -.487E-03 0.256E+02 -.584E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.291E+01 -.733E+01 0.569E+00 0.346E-03 -.240E-04 -.376E-03 -.921E+01 0.225E+02 0.190E+03 0.984E+01 -.280E+02 -.195E+03 -.620E+00 0.549E+01 0.474E+01 0.320E-03 -.156E-03 -.440E-03 0.256E+02 -.584E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.291E+01 -.733E+01 0.569E+00 0.346E-03 -.240E-04 -.376E-03 -.921E+01 0.225E+02 0.190E+03 0.984E+01 -.280E+02 -.195E+03 -.620E+00 0.549E+01 0.474E+01 0.320E-03 -.156E-03 -.440E-03 -.683E+02 -.192E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.303E+01 0.169E-03 -.349E-03 -.666E-03 0.844E+00 -.261E+01 0.161E+03 -.418E+01 0.316E+01 -.166E+03 0.335E+01 -.542E+00 0.467E+01 -.538E-04 -.415E-03 -.151E-03 -.683E+02 -.192E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.303E+01 0.169E-03 -.349E-03 -.666E-03 0.844E+00 -.261E+01 0.161E+03 -.418E+01 0.316E+01 -.166E+03 0.335E+01 -.542E+00 0.467E+01 -.538E-04 -.415E-03 -.151E-03 0.295E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 0.271E-03 0.244E-04 -.674E-04 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 -.223E-03 -.166E-03 -.844E-03 0.295E+02 0.263E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 0.271E-03 0.244E-04 -.674E-04 -.601E+02 -.339E+02 0.114E+03 0.669E+02 0.379E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 -.223E-03 -.166E-03 -.844E-03 0.261E+01 -.213E+02 -.409E+02 -.376E+01 0.256E+02 0.353E+02 0.116E+01 -.430E+01 0.566E+01 0.121E-03 -.265E-03 0.227E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.345E+00 0.721E+01 0.246E+01 0.712E-03 -.104E-03 0.590E-04 0.261E+01 -.213E+02 -.409E+02 -.376E+01 0.256E+02 0.353E+02 0.116E+01 -.430E+01 0.566E+01 0.121E-03 -.265E-03 0.227E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.345E+00 0.721E+01 0.246E+01 0.712E-03 -.104E-03 0.590E-04 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.139E+01 0.147E-03 -.295E-03 0.174E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.226E-03 0.339E-03 0.388E-03 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.139E+01 0.147E-03 -.295E-03 0.174E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.226E-03 0.339E-03 0.388E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.879E-04 -.903E-03 0.179E-03 0.526E+02 -.179E+02 -.147E+03 -.592E+02 0.203E+02 0.144E+03 0.654E+01 -.238E+01 0.315E+01 -.169E-03 0.300E-03 -.176E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.879E-04 -.903E-03 0.179E-03 0.526E+02 -.179E+02 -.147E+03 -.592E+02 0.203E+02 0.144E+03 0.654E+01 -.238E+01 0.315E+01 -.169E-03 0.300E-03 -.176E-03 -.314E+01 -.141E+02 -.485E+02 0.425E+01 0.179E+02 0.433E+02 -.112E+01 -.381E+01 0.521E+01 0.490E-03 -.208E-03 0.267E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.761E-01 0.747E+01 0.212E+01 -.274E-03 -.115E-03 0.377E-04 -.314E+01 -.141E+02 -.485E+02 0.425E+01 0.179E+02 0.433E+02 -.112E+01 -.381E+01 0.521E+01 0.490E-03 -.208E-03 0.267E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.761E-01 0.747E+01 0.212E+01 -.274E-03 -.115E-03 0.377E-04 0.583E+02 -.568E+02 -.208E+03 -.642E+02 0.625E+02 0.210E+03 0.593E+01 -.568E+01 -.197E+01 0.212E-03 -.267E-03 0.128E-03 0.388E+02 0.107E+02 -.369E+01 -.454E+02 -.123E+02 -.384E+00 0.666E+01 0.158E+01 0.403E+01 -.192E-03 0.770E-04 0.288E-03 0.583E+02 -.568E+02 -.208E+03 -.642E+02 0.625E+02 0.210E+03 0.593E+01 -.568E+01 -.197E+01 0.212E-03 -.267E-03 0.128E-03 0.388E+02 0.107E+02 -.369E+01 -.454E+02 -.123E+02 -.384E+00 0.666E+01 0.158E+01 0.403E+01 -.192E-03 0.770E-04 0.288E-03 -.738E+01 0.530E+02 -.246E+03 0.810E+01 -.587E+02 0.253E+03 -.742E+00 0.572E+01 -.618E+01 0.846E-03 -.154E-03 -.465E-03 -.331E+02 0.224E+02 -.618E+01 0.394E+02 -.251E+02 0.228E+01 -.633E+01 0.272E+01 0.386E+01 0.253E-04 0.140E-03 0.260E-03 -.738E+01 0.530E+02 -.246E+03 0.810E+01 -.587E+02 0.253E+03 -.742E+00 0.572E+01 -.618E+01 0.846E-03 -.154E-03 -.465E-03 -.331E+02 0.224E+02 -.618E+01 0.394E+02 -.251E+02 0.228E+01 -.633E+01 0.272E+01 0.386E+01 0.253E-04 0.140E-03 0.260E-03 ----------------------------------------------------------------------------------------------- 0.485E-02 0.352E+02 0.150E+03 0.462E-12 -.245E-12 -.122E-11 -.371E-01 -.353E+02 -.150E+03 0.315E-01 0.475E-01 -.557E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20921 -0.12975 15.13940 0.001791 0.003517 0.000624 3.39603 4.82054 15.13940 0.001791 0.003517 0.000624 6.93913 9.13784 21.22274 0.002836 0.010953 0.003794 3.33390 4.18754 21.22274 0.002836 0.010953 0.003794 3.24118 8.19528 19.00784 -0.016701 -0.010774 0.003303 3.83306 1.51234 12.62725 0.004346 0.011132 -0.014496 6.84642 3.24498 19.00784 -0.016701 -0.010774 0.003303 0.22782 6.46263 12.62725 0.004346 0.011132 -0.014496 0.88088 2.45701 18.78711 -0.002783 0.006778 0.004123 6.34093 7.40021 12.30783 -0.010486 0.000963 0.000016 4.48612 7.40730 18.78711 -0.002783 0.006778 0.004123 2.73569 2.44992 12.30783 -0.010486 0.000963 0.000016 3.32116 8.74120 20.48031 0.009182 0.001544 -0.001515 3.91640 0.35553 11.77094 0.002265 -0.007366 0.007792 6.92639 3.79091 20.48031 0.009182 0.001544 -0.001515 0.31116 5.30582 11.77094 0.002265 -0.007366 0.007792 3.11021 9.34254 18.13915 0.014498 0.006374 0.006575 3.58775 0.99425 14.09774 0.000505 -0.014458 0.009744 6.71545 4.39224 18.13915 0.014498 0.006374 0.006575 -0.01748 5.94455 14.09774 0.000505 -0.014458 0.009744 2.07752 7.27868 18.94971 -0.002555 -0.008865 0.002611 5.13462 2.27908 12.70302 0.022501 0.004723 0.010208 5.68276 2.32839 18.94971 -0.002555 -0.008865 0.002611 1.52938 7.22938 12.70302 0.022501 0.004723 0.010208 1.13536 0.61360 16.57133 -0.006926 0.010876 0.003672 5.44004 8.79046 14.20992 0.000870 -0.006644 0.001015 4.74059 5.56390 16.57133 -0.006926 0.010876 0.003672 1.83480 3.84017 14.20992 0.000870 -0.006644 0.001015 1.85721 5.15194 16.63769 0.011705 0.014128 0.009367 4.90706 4.59985 13.88671 0.007832 -0.000498 -0.004302 5.46244 0.20164 16.63769 0.011705 0.014128 0.009367 1.30182 9.55014 13.88671 0.007832 -0.000498 -0.004302 0.53943 7.70919 15.88495 0.006188 0.013953 0.006887 6.71928 1.88356 14.64498 -0.011441 0.003687 0.000895 4.14467 2.75890 15.88495 0.006188 0.013953 0.006887 3.11404 6.83385 14.64498 -0.011441 0.003687 0.000895 1.26404 0.58766 20.65372 0.004608 0.006314 0.010503 1.24188 7.88300 21.99220 0.003558 0.001916 0.001406 4.86927 5.53795 20.65372 0.004608 0.006314 0.010503 4.84711 2.93270 21.99220 0.003558 0.001916 0.001406 1.75899 5.50349 20.76868 -0.009495 0.003963 -0.003449 1.83594 2.91480 21.98359 -0.008234 0.010245 -0.004860 5.36423 0.55320 20.76868 -0.009495 0.003963 -0.003449 5.44117 7.86510 21.98359 -0.008234 0.010245 -0.004860 3.42915 5.11863 23.15240 -0.005362 -0.000309 -0.000334 3.30210 3.38371 19.39343 -0.010128 -0.000871 0.000826 7.03438 0.16833 23.15240 -0.005362 -0.000309 -0.000334 6.90734 8.33400 19.39343 -0.010128 -0.000871 0.000826 0.93792 1.34552 17.18257 -0.000008 -0.005339 -0.006340 5.77128 8.25596 13.37439 0.000721 -0.000600 -0.003256 4.54316 6.29582 17.18257 -0.000008 -0.005339 -0.006340 2.16604 3.30566 13.37439 0.000721 -0.000600 -0.003256 1.85974 0.10192 16.98021 0.004366 -0.003119 0.006739 4.75414 9.44395 13.91306 0.006933 -0.005708 -0.002701 5.46497 5.05222 16.98021 0.004366 -0.003119 0.006739 1.14890 4.49366 13.91306 0.006933 -0.005708 -0.002701 1.14378 4.58369 16.29137 -0.007987 -0.010233 -0.006158 5.75795 5.12737 13.91894 0.004576 0.002781 0.002951 4.74901 9.53398 16.29137 -0.007987 -0.010233 -0.006158 2.15271 0.17708 13.91894 0.004576 0.002781 0.002951 1.47774 6.06123 16.55562 0.010488 -0.013145 0.000570 5.00643 3.83801 13.24333 -0.000521 -0.003701 -0.002633 5.08297 1.11094 16.55562 0.010488 -0.013145 0.000570 1.40120 8.78830 13.24333 -0.000521 -0.003701 -0.002633 1.43558 7.87511 15.50831 0.000797 -0.004459 0.000597 6.11625 1.99290 13.80310 0.002579 -0.003208 0.002260 5.04082 2.92481 15.50831 0.000797 -0.004459 0.000597 2.51102 6.94319 13.80310 0.002579 -0.003208 0.002260 0.18523 7.02756 15.17918 -0.001176 -0.002821 -0.006645 0.33957 2.36605 14.43676 0.009315 0.001936 0.000070 3.79046 2.07726 15.17918 -0.001176 -0.002821 -0.006645 3.94480 7.31634 14.43676 0.009315 0.001936 0.000070 1.11055 1.18550 19.85879 -0.009075 -0.008775 -0.010626 1.20513 6.94653 21.65979 0.003710 -0.004245 -0.004547 4.71579 6.13580 19.85879 -0.009075 -0.008775 -0.010626 4.81036 1.99623 21.65979 0.003710 -0.004245 -0.004547 2.08683 0.06129 20.45648 -0.009352 -0.002979 -0.000890 2.08385 8.19812 21.55647 -0.007025 -0.002923 0.004016 5.69207 5.01159 20.45648 -0.009352 -0.002979 -0.000890 5.68909 3.24783 21.55647 -0.007025 -0.002923 0.004016 0.94849 4.96019 20.54840 0.005448 -0.000551 0.000174 0.98765 3.21618 21.56253 -0.001127 -0.003182 -0.001240 4.55373 0.00990 20.54840 0.005448 -0.000551 0.000174 4.59289 8.16647 21.56253 -0.001127 -0.003182 -0.001240 1.92537 6.10179 19.95770 0.003747 -0.002257 -0.007766 1.84145 1.96536 21.69887 -0.005892 -0.008282 -0.000227 5.53060 1.15149 19.95770 0.003747 -0.002257 -0.007766 5.44669 6.91565 21.69887 -0.005892 -0.008282 -0.000227 2.73753 5.75581 23.40030 -0.007089 0.014447 -0.002572 2.48010 3.17893 18.88870 0.003116 -0.001808 -0.005419 6.34276 0.80552 23.40030 -0.007089 0.014447 -0.002572 6.08534 8.12923 18.88870 0.003116 -0.001808 -0.005419 -0.11461 -0.47851 23.87628 -0.014051 0.005670 -0.005899 0.48351 7.98848 18.90670 -0.001069 0.001221 -0.004864 3.49062 4.47179 23.87628 -0.014051 0.005670 -0.005899 4.08874 3.03818 18.90670 -0.001069 0.001221 -0.004864 ----------------------------------------------------------------------------------- total drift: -0.000748 -0.001389 -0.007223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7873103003 eV energy without entropy= -504.7873102993 energy(sigma->0) = -504.78731030 d Force = 0.2784395E-03[ 0.103E-03, 0.454E-03] d Energy = 0.2811311E-03-0.269E-05 d Force =-0.1120275E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1120274E+01-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000281 1 .order -0.000278 -0.000454 -0.000103 (g-gl).g = 0.957E-03 g.g = 0.131E-02 gl.gl = 0.228E-02 g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.164E-03 gamma = 0.42036 trial = 0.32988 opt step = 0.42626 (harmonic = 0.42626) maximal distance =0.00101057 next E = -504.787323 (d E = -0.00029) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2068757E-04 (-0.3401710E-03) number of electron 320.0000006 magnetization augmentation part 24.2931732 magnetization free energy = -0.499470967479E+03 energy without entropy= -0.499470967478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5542799E-05 (-0.7435787E-05) number of electron 320.0000006 magnetization augmentation part 24.2931732 magnetization free energy = -0.499470973022E+03 energy without entropy= -0.499470973021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6426 2 -41.6426 3 -44.6126 4 -44.6126 5-100.0805 6 -96.0274 7-100.0805 8 -96.0274 9 -79.8497 10 -75.6885 11 -79.8497 12 -75.6885 13 -80.1829 14 -75.2973 15 -80.1829 16 -75.2973 17 -79.4135 18 -76.1770 19 -79.4135 20 -76.1770 21 -79.7598 22 -75.9323 23 -79.7598 24 -75.9323 25 -78.5533 26 -77.0898 27 -78.5533 28 -77.0898 29 -78.4258 30 -76.6543 31 -78.4258 32 -76.6543 33 -77.5556 34 -77.2957 35 -77.5556 36 -77.2957 37 -80.7483 38 -80.7416 39 -80.7483 40 -80.7416 41 -80.7104 42 -80.5730 43 -80.7104 44 -80.5730 45 -81.6545 46 -79.9001 47 -81.6545 48 -79.9001 49 -42.4853 50 -39.3728 51 -42.4853 52 -39.3728 53 -42.3304 54 -40.5164 55 -42.3304 56 -40.5164 57 -42.3046 58 -39.8448 59 -42.3046 60 -39.8448 61 -41.8769 62 -39.7668 63 -41.8769 64 -39.7668 65 -41.3790 66 -39.7058 67 -41.3790 68 -39.7058 69 -40.0261 70 -41.0272 71 -40.0261 72 -41.0272 73 -43.7518 74 -44.1927 75 -43.7518 76 -44.1927 77 -44.1106 78 -44.1235 79 -44.1106 80 -44.1235 81 -44.0331 82 -44.1018 83 -44.0331 84 -44.1018 85 -43.4595 86 -44.0515 87 -43.4595 88 -44.0515 89 -45.5128 90 -43.2900 91 -45.5128 92 -43.2900 93 -45.4757 94 -43.2436 95 -45.4757 96 -43.2436 E-fermi : -1.7127 XC(G=0): -4.2318 alpha+bet : -3.1374 Fermi energy: -1.7126714723 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5275 2.00000 2 -28.5095 2.00000 3 -26.3580 2.00000 4 -26.3486 2.00000 5 -25.7248 2.00000 6 -25.6281 2.00000 7 -25.5234 2.00000 8 -25.4438 2.00000 9 -25.4220 2.00000 10 -25.1902 2.00000 11 -25.0684 2.00000 12 -25.0220 2.00000 13 -24.6212 2.00000 14 -24.6143 2.00000 15 -24.4393 2.00000 16 -24.4172 2.00000 17 -24.3886 2.00000 18 -24.3703 2.00000 19 -24.3256 2.00000 20 -24.3131 2.00000 21 -24.1483 2.00000 22 -24.0431 2.00000 23 -23.3172 2.00000 24 -23.2926 2.00000 25 -23.1532 2.00000 26 -23.1511 2.00000 27 -22.1762 2.00000 28 -22.1759 2.00000 29 -21.8340 2.00000 30 -21.8259 2.00000 31 -21.6230 2.00000 32 -21.5395 2.00000 33 -21.3123 2.00000 34 -21.2026 2.00000 35 -20.3733 2.00000 36 -20.3137 2.00000 37 -20.2840 2.00000 38 -20.2536 2.00000 39 -20.1095 2.00000 40 -20.0331 2.00000 41 -14.8423 2.00000 42 -14.4470 2.00000 43 -14.2167 2.00000 44 -14.1939 2.00000 45 -13.8601 2.00000 46 -13.7355 2.00000 47 -13.4702 2.00000 48 -13.1407 2.00000 49 -12.9676 2.00000 50 -12.8466 2.00000 51 -12.8374 2.00000 52 -12.8117 2.00000 53 -12.6077 2.00000 54 -12.5738 2.00000 55 -12.0672 2.00000 56 -11.8576 2.00000 57 -11.7739 2.00000 58 -11.6386 2.00000 59 -11.5836 2.00000 60 -11.3390 2.00000 61 -11.3084 2.00000 62 -11.2232 2.00000 63 -11.0324 2.00000 64 -10.8576 2.00000 65 -10.8168 2.00000 66 -10.7205 2.00000 67 -10.6996 2.00000 68 -10.6913 2.00000 69 -10.5875 2.00000 70 -10.4777 2.00000 71 -10.4052 2.00000 72 -10.2364 2.00000 73 -10.1685 2.00000 74 -10.0567 2.00000 75 -10.0338 2.00000 76 -10.0195 2.00000 77 -9.9802 2.00000 78 -9.7800 2.00000 79 -9.7559 2.00000 80 -9.7500 2.00000 81 -9.7364 2.00000 82 -9.6165 2.00000 83 -9.6105 2.00000 84 -9.4888 2.00000 85 -9.1755 2.00000 86 -8.8806 2.00000 87 -8.7234 2.00000 88 -8.6911 2.00000 89 -8.5079 2.00000 90 -8.4893 2.00000 91 -8.4833 2.00000 92 -8.3577 2.00000 93 -8.3576 2.00000 94 -8.3209 2.00000 95 -8.2127 2.00000 96 -8.1603 2.00000 97 -8.0909 2.00000 98 -8.0851 2.00000 99 -7.9727 2.00000 100 -7.9699 2.00000 101 -7.9086 2.00000 102 -7.9053 2.00000 103 -7.8926 2.00000 104 -7.8415 2.00000 105 -7.8166 2.00000 106 -7.8118 2.00000 107 -7.7489 2.00000 108 -7.7410 2.00000 109 -7.7234 2.00000 110 -7.5283 2.00000 111 -7.5143 2.00000 112 -7.4790 2.00000 113 -7.4575 2.00000 114 -7.3169 2.00000 115 -7.1388 2.00000 116 -6.9405 2.00000 117 -6.8047 2.00000 118 -6.7785 2.00000 119 -6.7618 2.00000 120 -6.7208 2.00000 121 -6.7131 2.00000 122 -6.6804 2.00000 123 -6.4939 2.00000 124 -6.4888 2.00000 125 -6.3383 2.00000 126 -6.3235 2.00000 127 -6.2340 2.00000 128 -6.2323 2.00000 129 -6.1832 2.00000 130 -6.0535 2.00000 131 -6.0385 2.00000 132 -5.9774 2.00000 133 -5.3883 2.00000 134 -5.3214 2.00000 135 -5.3211 2.00000 136 -5.2084 2.00000 137 -5.0413 2.00000 138 -4.9784 2.00000 139 -4.8501 2.00000 140 -4.7655 2.00000 141 -4.5090 2.00000 142 -4.4846 2.00000 143 -4.4296 2.00000 144 -4.2869 2.00000 145 -4.2694 2.00000 146 -4.1553 2.00000 147 -3.9287 2.00000 148 -3.9053 2.00000 149 -3.8037 2.00000 150 -3.7983 2.00000 151 -3.6970 2.00000 152 -3.6782 2.00000 153 -3.5668 2.00000 154 -3.4325 2.00000 155 -2.4624 2.00000 156 -2.3995 2.00000 157 -2.2496 2.00000 158 -2.1462 2.00000 159 -1.9419 2.00000 160 -1.9165 2.00000 161 -1.5119 0.00000 162 -0.2943 0.00000 163 -0.0054 0.00000 164 0.3573 0.00000 165 1.0288 0.00000 166 1.2496 0.00000 167 1.5047 0.00000 168 1.8417 0.00000 169 1.9609 0.00000 170 1.9751 0.00000 171 1.9898 0.00000 172 2.2407 0.00000 173 2.4540 0.00000 174 2.4983 0.00000 175 2.6892 0.00000 176 2.7680 0.00000 177 2.8667 0.00000 178 2.9513 0.00000 179 2.9871 0.00000 180 3.0122 0.00000 181 3.0132 0.00000 182 3.1667 0.00000 183 3.1966 0.00000 184 3.2832 0.00000 185 3.3813 0.00000 186 3.4781 0.00000 187 3.5506 0.00000 188 3.7388 0.00000 189 3.7575 0.00000 190 3.7913 0.00000 191 3.8063 0.00000 192 3.9420 0.00000 193 4.1233 0.00000 194 4.1334 0.00000 195 4.1591 0.00000 196 4.2095 0.00000 197 4.2800 0.00000 198 4.4660 0.00000 199 4.5047 0.00000 200 4.6148 0.00000 201 4.7180 0.00000 202 4.9609 0.00000 203 4.9750 0.00000 204 5.0395 0.00000 205 5.1729 0.00000 206 5.2367 0.00000 207 5.2803 0.00000 208 5.2919 0.00000 209 5.3266 0.00000 210 5.3568 0.00000 211 5.4693 0.00000 212 5.5014 0.00000 213 5.5579 0.00000 214 5.5844 0.00000 215 5.6504 0.00000 216 5.6510 0.00000 217 5.7434 0.00000 218 5.7949 0.00000 219 5.8042 0.00000 220 5.8716 0.00000 221 5.8910 0.00000 222 5.9626 0.00000 223 5.9736 0.00000 224 6.0668 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5208 2.00000 2 -28.5118 2.00000 3 -26.3552 2.00000 4 -26.3505 2.00000 5 -25.7060 2.00000 6 -25.6597 2.00000 7 -25.5007 2.00000 8 -25.4625 2.00000 9 -25.3745 2.00000 10 -25.2593 2.00000 11 -25.0613 2.00000 12 -25.0393 2.00000 13 -24.6766 2.00000 14 -24.6643 2.00000 15 -24.4350 2.00000 16 -24.4324 2.00000 17 -24.4222 2.00000 18 -24.4203 2.00000 19 -24.2157 2.00000 20 -24.1832 2.00000 21 -24.1252 2.00000 22 -24.0468 2.00000 23 -23.3123 2.00000 24 -23.2999 2.00000 25 -23.1527 2.00000 26 -23.1516 2.00000 27 -22.1732 2.00000 28 -22.1727 2.00000 29 -21.8616 2.00000 30 -21.8604 2.00000 31 -21.5786 2.00000 32 -21.5364 2.00000 33 -21.2765 2.00000 34 -21.2248 2.00000 35 -20.3541 2.00000 36 -20.3189 2.00000 37 -20.2900 2.00000 38 -20.2799 2.00000 39 -20.0840 2.00000 40 -20.0461 2.00000 41 -14.8156 2.00000 42 -14.6393 2.00000 43 -14.2113 2.00000 44 -14.1994 2.00000 45 -13.8661 2.00000 46 -13.7878 2.00000 47 -13.3278 2.00000 48 -13.2699 2.00000 49 -13.0879 2.00000 50 -13.0267 2.00000 51 -12.7847 2.00000 52 -12.7579 2.00000 53 -12.5813 2.00000 54 -12.5136 2.00000 55 -11.9814 2.00000 56 -11.9303 2.00000 57 -11.6007 2.00000 58 -11.5263 2.00000 59 -11.4907 2.00000 60 -11.2879 2.00000 61 -11.2586 2.00000 62 -11.2322 2.00000 63 -10.9803 2.00000 64 -10.8711 2.00000 65 -10.8180 2.00000 66 -10.7720 2.00000 67 -10.7353 2.00000 68 -10.6432 2.00000 69 -10.5735 2.00000 70 -10.4852 2.00000 71 -10.2952 2.00000 72 -10.2190 2.00000 73 -10.1074 2.00000 74 -10.0762 2.00000 75 -10.0385 2.00000 76 -9.9989 2.00000 77 -9.9719 2.00000 78 -9.9697 2.00000 79 -9.7739 2.00000 80 -9.7572 2.00000 81 -9.6912 2.00000 82 -9.5869 2.00000 83 -9.5602 2.00000 84 -9.4602 2.00000 85 -9.1268 2.00000 86 -8.8851 2.00000 87 -8.8111 2.00000 88 -8.7127 2.00000 89 -8.5739 2.00000 90 -8.5475 2.00000 91 -8.3945 2.00000 92 -8.3648 2.00000 93 -8.3186 2.00000 94 -8.2862 2.00000 95 -8.2089 2.00000 96 -8.1275 2.00000 97 -8.0991 2.00000 98 -8.0899 2.00000 99 -8.0572 2.00000 100 -8.0343 2.00000 101 -8.0108 2.00000 102 -7.9729 2.00000 103 -7.9360 2.00000 104 -7.8293 2.00000 105 -7.8123 2.00000 106 -7.7592 2.00000 107 -7.7416 2.00000 108 -7.7040 2.00000 109 -7.6538 2.00000 110 -7.5360 2.00000 111 -7.5017 2.00000 112 -7.4957 2.00000 113 -7.4561 2.00000 114 -7.4487 2.00000 115 -7.0746 2.00000 116 -7.0310 2.00000 117 -6.8291 2.00000 118 -6.8164 2.00000 119 -6.7344 2.00000 120 -6.7165 2.00000 121 -6.6851 2.00000 122 -6.6390 2.00000 123 -6.4213 2.00000 124 -6.4102 2.00000 125 -6.3457 2.00000 126 -6.3335 2.00000 127 -6.2860 2.00000 128 -6.2069 2.00000 129 -6.1825 2.00000 130 -6.1642 2.00000 131 -6.0920 2.00000 132 -6.0686 2.00000 133 -5.3961 2.00000 134 -5.3647 2.00000 135 -5.3038 2.00000 136 -5.2188 2.00000 137 -5.0165 2.00000 138 -4.9802 2.00000 139 -4.8336 2.00000 140 -4.7987 2.00000 141 -4.5015 2.00000 142 -4.5013 2.00000 143 -4.3699 2.00000 144 -4.3134 2.00000 145 -4.2745 2.00000 146 -4.2308 2.00000 147 -3.9425 2.00000 148 -3.9352 2.00000 149 -3.7822 2.00000 150 -3.7680 2.00000 151 -3.6995 2.00000 152 -3.6993 2.00000 153 -3.5227 2.00000 154 -3.4560 2.00000 155 -2.4331 2.00000 156 -2.4033 2.00000 157 -2.2202 2.00000 158 -2.1691 2.00000 159 -1.9426 2.00000 160 -1.9307 2.00000 161 -1.1641 0.00000 162 -0.4518 0.00000 163 0.3393 0.00000 164 0.4468 0.00000 165 0.7419 0.00000 166 1.1684 0.00000 167 1.4989 0.00000 168 1.6300 0.00000 169 1.8058 0.00000 170 1.8535 0.00000 171 2.1858 0.00000 172 2.3450 0.00000 173 2.4665 0.00000 174 2.4813 0.00000 175 2.5910 0.00000 176 2.7327 0.00000 177 2.7772 0.00000 178 2.9175 0.00000 179 3.0756 0.00000 180 3.0872 0.00000 181 3.1319 0.00000 182 3.1594 0.00000 183 3.3021 0.00000 184 3.3758 0.00000 185 3.3839 0.00000 186 3.4797 0.00000 187 3.5313 0.00000 188 3.6840 0.00000 189 3.7834 0.00000 190 3.8283 0.00000 191 3.8991 0.00000 192 4.0431 0.00000 193 4.1940 0.00000 194 4.2359 0.00000 195 4.2953 0.00000 196 4.3691 0.00000 197 4.4464 0.00000 198 4.5237 0.00000 199 4.6159 0.00000 200 4.6394 0.00000 201 4.7990 0.00000 202 4.8148 0.00000 203 4.8806 0.00000 204 4.9904 0.00000 205 5.0224 0.00000 206 5.1200 0.00000 207 5.1368 0.00000 208 5.2199 0.00000 209 5.2950 0.00000 210 5.4073 0.00000 211 5.4283 0.00000 212 5.4896 0.00000 213 5.5390 0.00000 214 5.5544 0.00000 215 5.6480 0.00000 216 5.6536 0.00000 217 5.7527 0.00000 218 5.7907 0.00000 219 5.8069 0.00000 220 5.8487 0.00000 221 5.9085 0.00000 222 5.9281 0.00000 223 6.0205 0.00000 224 6.0398 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5185 2.00000 2 -28.5185 2.00000 3 -26.3532 2.00000 4 -26.3532 2.00000 5 -25.6712 2.00000 6 -25.6712 2.00000 7 -25.5420 2.00000 8 -25.5420 2.00000 9 -25.2215 2.00000 10 -25.2215 2.00000 11 -25.0822 2.00000 12 -25.0822 2.00000 13 -24.6162 2.00000 14 -24.6162 2.00000 15 -24.4284 2.00000 16 -24.4284 2.00000 17 -24.3789 2.00000 18 -24.3789 2.00000 19 -24.3204 2.00000 20 -24.3204 2.00000 21 -24.0909 2.00000 22 -24.0909 2.00000 23 -23.3053 2.00000 24 -23.3053 2.00000 25 -23.1523 2.00000 26 -23.1523 2.00000 27 -22.1761 2.00000 28 -22.1761 2.00000 29 -21.8313 2.00000 30 -21.8313 2.00000 31 -21.5790 2.00000 32 -21.5790 2.00000 33 -21.2617 2.00000 34 -21.2617 2.00000 35 -20.3393 2.00000 36 -20.3393 2.00000 37 -20.2683 2.00000 38 -20.2683 2.00000 39 -20.0724 2.00000 40 -20.0724 2.00000 41 -14.6966 2.00000 42 -14.6966 2.00000 43 -14.2055 2.00000 44 -14.2055 2.00000 45 -13.6269 2.00000 46 -13.6269 2.00000 47 -13.4370 2.00000 48 -13.4370 2.00000 49 -12.9139 2.00000 50 -12.9139 2.00000 51 -12.8212 2.00000 52 -12.8212 2.00000 53 -12.6319 2.00000 54 -12.6319 2.00000 55 -11.9138 2.00000 56 -11.9138 2.00000 57 -11.6484 2.00000 58 -11.6484 2.00000 59 -11.4869 2.00000 60 -11.4869 2.00000 61 -11.2911 2.00000 62 -11.2911 2.00000 63 -10.9196 2.00000 64 -10.9196 2.00000 65 -10.7748 2.00000 66 -10.7748 2.00000 67 -10.7494 2.00000 68 -10.7494 2.00000 69 -10.5708 2.00000 70 -10.5708 2.00000 71 -10.2955 2.00000 72 -10.2955 2.00000 73 -10.0879 2.00000 74 -10.0879 2.00000 75 -10.0261 2.00000 76 -10.0261 2.00000 77 -9.8371 2.00000 78 -9.8371 2.00000 79 -9.7320 2.00000 80 -9.7320 2.00000 81 -9.7055 2.00000 82 -9.7055 2.00000 83 -9.5761 2.00000 84 -9.5761 2.00000 85 -8.9958 2.00000 86 -8.9958 2.00000 87 -8.7032 2.00000 88 -8.7032 2.00000 89 -8.5130 2.00000 90 -8.5130 2.00000 91 -8.4502 2.00000 92 -8.4502 2.00000 93 -8.3310 2.00000 94 -8.3310 2.00000 95 -8.1540 2.00000 96 -8.1540 2.00000 97 -8.0911 2.00000 98 -8.0911 2.00000 99 -8.0167 2.00000 100 -8.0167 2.00000 101 -7.9503 2.00000 102 -7.9503 2.00000 103 -7.8473 2.00000 104 -7.8473 2.00000 105 -7.7588 2.00000 106 -7.7588 2.00000 107 -7.7306 2.00000 108 -7.7306 2.00000 109 -7.5676 2.00000 110 -7.5676 2.00000 111 -7.4874 2.00000 112 -7.4874 2.00000 113 -7.4504 2.00000 114 -7.4504 2.00000 115 -7.0878 2.00000 116 -7.0878 2.00000 117 -6.8759 2.00000 118 -6.8759 2.00000 119 -6.7118 2.00000 120 -6.7118 2.00000 121 -6.6768 2.00000 122 -6.6768 2.00000 123 -6.4437 2.00000 124 -6.4437 2.00000 125 -6.3099 2.00000 126 -6.3099 2.00000 127 -6.2112 2.00000 128 -6.2112 2.00000 129 -6.1555 2.00000 130 -6.1555 2.00000 131 -6.0143 2.00000 132 -6.0143 2.00000 133 -5.3332 2.00000 134 -5.3332 2.00000 135 -5.2561 2.00000 136 -5.2561 2.00000 137 -5.0240 2.00000 138 -5.0240 2.00000 139 -4.8008 2.00000 140 -4.8008 2.00000 141 -4.4857 2.00000 142 -4.4857 2.00000 143 -4.3328 2.00000 144 -4.3328 2.00000 145 -4.2619 2.00000 146 -4.2619 2.00000 147 -3.9326 2.00000 148 -3.9326 2.00000 149 -3.7689 2.00000 150 -3.7689 2.00000 151 -3.7184 2.00000 152 -3.7184 2.00000 153 -3.4922 2.00000 154 -3.4922 2.00000 155 -2.4227 2.00000 156 -2.4227 2.00000 157 -2.1976 2.00000 158 -2.1976 2.00000 159 -1.9348 2.00000 160 -1.9348 2.00000 161 -1.0887 0.00000 162 -1.0887 0.00000 163 0.4040 0.00000 164 0.4040 0.00000 165 1.2283 0.00000 166 1.2283 0.00000 167 1.5726 0.00000 168 1.5726 0.00000 169 1.9003 0.00000 170 1.9003 0.00000 171 2.1600 0.00000 172 2.1600 0.00000 173 2.4785 0.00000 174 2.4785 0.00000 175 2.6510 0.00000 176 2.6510 0.00000 177 2.9048 0.00000 178 2.9048 0.00000 179 3.0137 0.00000 180 3.0137 0.00000 181 3.1120 0.00000 182 3.1120 0.00000 183 3.2330 0.00000 184 3.2330 0.00000 185 3.4215 0.00000 186 3.4215 0.00000 187 3.5900 0.00000 188 3.5900 0.00000 189 3.7282 0.00000 190 3.7282 0.00000 191 3.9276 0.00000 192 3.9276 0.00000 193 4.2835 0.00000 194 4.2835 0.00000 195 4.3948 0.00000 196 4.3948 0.00000 197 4.5006 0.00000 198 4.5006 0.00000 199 4.6143 0.00000 200 4.6143 0.00000 201 4.7780 0.00000 202 4.7780 0.00000 203 4.9423 0.00000 204 4.9423 0.00000 205 5.0102 0.00000 206 5.0102 0.00000 207 5.1988 0.00000 208 5.1988 0.00000 209 5.2241 0.00000 210 5.2241 0.00000 211 5.4525 0.00000 212 5.4525 0.00000 213 5.5357 0.00000 214 5.5357 0.00000 215 5.6203 0.00000 216 5.6203 0.00000 217 5.7032 0.00000 218 5.7032 0.00000 219 5.8351 0.00000 220 5.8351 0.00000 221 5.9182 0.00000 222 5.9182 0.00000 223 5.9738 0.00000 224 5.9738 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5165 2.00000 2 -28.5162 2.00000 3 -26.3539 2.00000 4 -26.3517 2.00000 5 -25.6651 2.00000 6 -25.6519 2.00000 7 -25.5659 2.00000 8 -25.5579 2.00000 9 -25.2179 2.00000 10 -25.2001 2.00000 11 -25.1025 2.00000 12 -25.0965 2.00000 13 -24.6812 2.00000 14 -24.6783 2.00000 15 -24.4316 2.00000 16 -24.4282 2.00000 17 -24.4265 2.00000 18 -24.4188 2.00000 19 -24.2019 2.00000 20 -24.2017 2.00000 21 -24.0821 2.00000 22 -24.0770 2.00000 23 -23.3130 2.00000 24 -23.2986 2.00000 25 -23.1538 2.00000 26 -23.1515 2.00000 27 -22.1750 2.00000 28 -22.1711 2.00000 29 -21.8691 2.00000 30 -21.8582 2.00000 31 -21.5669 2.00000 32 -21.5347 2.00000 33 -21.2817 2.00000 34 -21.2277 2.00000 35 -20.3542 2.00000 36 -20.3229 2.00000 37 -20.2842 2.00000 38 -20.2817 2.00000 39 -20.0902 2.00000 40 -20.0397 2.00000 41 -14.7680 2.00000 42 -14.7226 2.00000 43 -14.2139 2.00000 44 -14.1971 2.00000 45 -13.7405 2.00000 46 -13.7249 2.00000 47 -13.4125 2.00000 48 -13.3626 2.00000 49 -13.0877 2.00000 50 -13.0476 2.00000 51 -12.8145 2.00000 52 -12.7488 2.00000 53 -12.5562 2.00000 54 -12.5534 2.00000 55 -11.8647 2.00000 56 -11.7771 2.00000 57 -11.6866 2.00000 58 -11.6571 2.00000 59 -11.4482 2.00000 60 -11.3273 2.00000 61 -11.3033 2.00000 62 -11.1434 2.00000 63 -10.9752 2.00000 64 -10.8868 2.00000 65 -10.8105 2.00000 66 -10.8037 2.00000 67 -10.7514 2.00000 68 -10.6622 2.00000 69 -10.6035 2.00000 70 -10.4422 2.00000 71 -10.2440 2.00000 72 -10.2227 2.00000 73 -10.0838 2.00000 74 -10.0789 2.00000 75 -10.0374 2.00000 76 -9.9924 2.00000 77 -9.9815 2.00000 78 -9.9421 2.00000 79 -9.7392 2.00000 80 -9.6862 2.00000 81 -9.6846 2.00000 82 -9.6792 2.00000 83 -9.5509 2.00000 84 -9.5340 2.00000 85 -9.0767 2.00000 86 -9.0237 2.00000 87 -8.7535 2.00000 88 -8.7415 2.00000 89 -8.6208 2.00000 90 -8.5580 2.00000 91 -8.3979 2.00000 92 -8.3706 2.00000 93 -8.2925 2.00000 94 -8.2853 2.00000 95 -8.1708 2.00000 96 -8.1688 2.00000 97 -8.1081 2.00000 98 -8.0989 2.00000 99 -8.0504 2.00000 100 -8.0465 2.00000 101 -7.9838 2.00000 102 -7.9721 2.00000 103 -7.8841 2.00000 104 -7.8490 2.00000 105 -7.7750 2.00000 106 -7.7543 2.00000 107 -7.6647 2.00000 108 -7.6587 2.00000 109 -7.5862 2.00000 110 -7.5687 2.00000 111 -7.5554 2.00000 112 -7.4714 2.00000 113 -7.4539 2.00000 114 -7.4071 2.00000 115 -7.1764 2.00000 116 -7.0310 2.00000 117 -6.9804 2.00000 118 -6.7637 2.00000 119 -6.7363 2.00000 120 -6.7216 2.00000 121 -6.6707 2.00000 122 -6.6483 2.00000 123 -6.4656 2.00000 124 -6.3837 2.00000 125 -6.3549 2.00000 126 -6.2825 2.00000 127 -6.2641 2.00000 128 -6.2250 2.00000 129 -6.1836 2.00000 130 -6.1730 2.00000 131 -6.0818 2.00000 132 -6.0702 2.00000 133 -5.4238 2.00000 134 -5.3401 2.00000 135 -5.2929 2.00000 136 -5.1955 2.00000 137 -5.0227 2.00000 138 -4.9572 2.00000 139 -4.8433 2.00000 140 -4.8330 2.00000 141 -4.5363 2.00000 142 -4.4265 2.00000 143 -4.3924 2.00000 144 -4.3322 2.00000 145 -4.2542 2.00000 146 -4.2350 2.00000 147 -3.9433 2.00000 148 -3.9283 2.00000 149 -3.8235 2.00000 150 -3.7399 2.00000 151 -3.7119 2.00000 152 -3.7089 2.00000 153 -3.5037 2.00000 154 -3.4541 2.00000 155 -2.4429 2.00000 156 -2.4035 2.00000 157 -2.2280 2.00000 158 -2.1551 2.00000 159 -1.9428 2.00000 160 -1.9264 2.00000 161 -0.8943 0.00000 162 -0.7514 0.00000 163 0.2161 0.00000 164 0.3111 0.00000 165 0.9291 0.00000 166 1.0774 0.00000 167 1.5332 0.00000 168 1.6872 0.00000 169 2.0552 0.00000 170 2.0960 0.00000 171 2.1492 0.00000 172 2.2958 0.00000 173 2.4716 0.00000 174 2.5580 0.00000 175 2.6570 0.00000 176 2.6740 0.00000 177 2.8307 0.00000 178 2.9233 0.00000 179 2.9988 0.00000 180 3.1218 0.00000 181 3.1423 0.00000 182 3.1643 0.00000 183 3.2493 0.00000 184 3.2624 0.00000 185 3.3400 0.00000 186 3.4388 0.00000 187 3.5855 0.00000 188 3.6161 0.00000 189 3.7036 0.00000 190 3.7132 0.00000 191 3.8966 0.00000 192 3.9207 0.00000 193 4.1642 0.00000 194 4.1704 0.00000 195 4.3274 0.00000 196 4.4000 0.00000 197 4.4926 0.00000 198 4.5012 0.00000 199 4.6642 0.00000 200 4.6958 0.00000 201 4.8026 0.00000 202 4.8458 0.00000 203 4.8568 0.00000 204 4.9796 0.00000 205 5.0032 0.00000 206 5.0079 0.00000 207 5.0597 0.00000 208 5.1972 0.00000 209 5.2541 0.00000 210 5.3545 0.00000 211 5.4168 0.00000 212 5.4908 0.00000 213 5.6017 0.00000 214 5.6110 0.00000 215 5.6569 0.00000 216 5.6626 0.00000 217 5.6980 0.00000 218 5.7273 0.00000 219 5.7760 0.00000 220 5.8421 0.00000 221 5.8780 0.00000 222 5.8824 0.00000 223 5.9465 0.00000 224 6.0165 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.973 -0.005 0.012 -0.006 -0.009 0.026 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.026 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289040 Edisp (eV): -5.31635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78829.86484 79235.87379-85746.22731 -394.74126 385.95070 322.13357 Hartree 83612.79890 83950.29283-77987.90181 -201.55465 188.27147 187.02541 E(xc) -1470.76473 -1470.11561 -1473.77631 -0.94622 1.03424 0.86711 Local ************************159369.66835 559.47575 -534.94624 -482.25144 n-local -843.03305 -835.57996 -856.90096 -2.92676 0.77911 1.10336 augment 207.30263 208.74063 219.93350 2.35842 -2.54705 -1.64722 Kinetic 6070.87812 6078.17613 6265.22501 38.81885 -38.08482 -28.17872 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72697 -6.48408 -5.85209 0.08206 -0.11079 -0.01242 ------------------------------------------------------------------------------------- Total 3.18531 1.03200 -3.09298 0.56619 0.34662 -0.96034 in kB 2.74957 0.89083 -2.66986 0.48874 0.29920 -0.82897 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.331E+01 0.157E+01 0.145E+03 -.270E+01 -.106E+01 -.146E+03 -.610E+00 -.534E+00 0.151E+01 0.159E-03 0.477E-03 -.787E-03 0.331E+01 0.157E+01 0.145E+03 -.270E+01 -.106E+01 -.146E+03 -.610E+00 -.534E+00 0.151E+01 0.159E-03 0.477E-03 -.787E-03 -.121E+00 0.427E+00 -.279E+03 -.102E+00 -.106E+01 0.278E+03 0.229E+00 0.652E+00 0.108E+01 -.104E-03 0.199E-03 0.251E-03 -.121E+00 0.427E+00 -.279E+03 -.102E+00 -.106E+01 0.278E+03 0.229E+00 0.652E+00 0.108E+01 -.104E-03 0.199E-03 0.251E-03 -.940E+01 -.622E+01 -.290E+03 0.806E+01 0.776E+01 0.284E+03 0.131E+01 -.155E+01 0.592E+01 0.304E-02 0.969E-03 0.290E-02 0.537E+01 0.301E+01 0.992E+03 -.657E+01 -.585E+01 -.999E+03 0.119E+01 0.286E+01 0.613E+01 -.785E-03 -.256E-02 -.290E-02 -.940E+01 -.622E+01 -.290E+03 0.806E+01 0.776E+01 0.284E+03 0.131E+01 -.155E+01 0.592E+01 0.304E-02 0.969E-03 0.290E-02 0.537E+01 0.301E+01 0.992E+03 -.657E+01 -.585E+01 -.999E+03 0.119E+01 0.286E+01 0.613E+01 -.785E-03 -.256E-02 -.290E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.898E-03 0.586E-02 0.259E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.145E-02 -.557E-02 -.237E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.898E-03 0.586E-02 0.259E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.145E-02 -.557E-02 -.237E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.175E+01 -.107E+02 -.305E+02 0.601E-02 0.133E-02 0.132E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.331E+02 -.451E-02 -.913E-03 -.197E-02 -.145E+02 -.880E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.175E+01 -.107E+02 -.305E+02 0.601E-02 0.133E-02 0.132E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.331E+02 -.451E-02 -.913E-03 -.197E-02 0.615E+01 -.203E+03 0.327E+02 -.827E+01 0.244E+03 -.634E+02 0.213E+01 -.410E+02 0.307E+02 0.208E-02 -.100E-02 0.154E-02 0.613E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.309E-02 -.117E-02 -.921E-02 0.615E+01 -.203E+03 0.327E+02 -.827E+01 0.244E+03 -.634E+02 0.213E+01 -.410E+02 0.307E+02 0.208E-02 -.100E-02 0.154E-02 0.613E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.294E+02 -.309E-02 -.117E-02 -.921E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 0.424E-02 -.408E-03 0.327E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 0.155E-02 -.205E-02 -.439E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 0.424E-02 -.408E-03 0.327E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 0.155E-02 -.205E-02 -.439E-02 -.584E+01 -.165E+02 0.197E+03 -.884E+01 0.106E+02 -.232E+03 0.147E+02 0.585E+01 0.351E+02 -.438E-02 0.356E-02 0.269E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.122E-02 0.452E-02 -.474E-02 -.584E+01 -.165E+02 0.197E+03 -.884E+01 0.106E+02 -.232E+03 0.147E+02 0.585E+01 0.351E+02 -.438E-02 0.356E-02 0.269E-03 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.897E+01 0.113E+02 -.264E+02 -.122E-02 0.452E-02 -.474E-02 -.371E+02 0.400E+02 0.934E+02 0.727E+02 -.499E+02 -.737E+02 -.356E+02 0.987E+01 -.197E+02 -.670E-03 0.170E-01 -.225E-02 0.446E+02 -.547E+02 0.733E+03 -.675E+02 0.618E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.117E-02 0.487E-02 0.568E-03 -.371E+02 0.400E+02 0.934E+02 0.727E+02 -.499E+02 -.737E+02 -.356E+02 0.987E+01 -.197E+02 -.670E-03 0.170E-01 -.225E-02 0.446E+02 -.547E+02 0.733E+03 -.675E+02 0.618E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.117E-02 0.487E-02 0.568E-03 0.551E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.927E+01 -.309E+02 0.171E-02 -.344E-02 -.286E-02 -.575E+02 -.955E+01 0.519E+03 0.438E+02 -.363E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.757E-02 -.536E-02 -.529E-02 0.551E+02 -.295E+02 0.171E+03 -.760E+02 0.388E+02 -.140E+03 0.208E+02 -.927E+01 -.309E+02 0.171E-02 -.344E-02 -.286E-02 -.575E+02 -.955E+01 0.519E+03 0.438E+02 -.363E+01 -.493E+03 0.137E+02 0.132E+02 -.265E+02 -.757E-02 -.536E-02 -.529E-02 0.326E+01 -.708E+01 -.757E+03 -.211E+02 0.845E+01 0.785E+03 0.179E+02 -.134E+01 -.280E+02 0.264E-02 -.407E-02 -.739E-03 0.319E+02 0.726E+01 -.108E+04 -.524E+02 0.934E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.704E-02 0.803E-02 0.671E-03 0.326E+01 -.708E+01 -.757E+03 -.211E+02 0.845E+01 0.785E+03 0.179E+02 -.134E+01 -.280E+02 0.264E-02 -.407E-02 -.739E-03 0.319E+02 0.726E+01 -.108E+04 -.524E+02 0.934E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.704E-02 0.803E-02 0.671E-03 0.205E+01 0.503E+00 -.786E+03 0.145E+02 0.204E+01 0.813E+03 -.166E+02 -.253E+01 -.267E+02 0.324E-02 -.557E-02 0.281E-02 -.327E+02 0.966E+01 -.108E+04 0.549E+02 0.772E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.404E-02 0.568E-02 -.969E-03 0.205E+01 0.503E+00 -.786E+03 0.145E+02 0.204E+01 0.813E+03 -.166E+02 -.253E+01 -.267E+02 0.324E-02 -.557E-02 0.281E-02 -.327E+02 0.966E+01 -.108E+04 0.549E+02 0.772E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.404E-02 0.568E-02 -.969E-03 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.344E+02 0.107E+04 -.266E+02 -.349E+01 0.326E+02 0.622E-02 -.481E-02 -.943E-04 0.603E+01 -.908E+01 -.395E+03 -.470E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 -.239E-03 0.114E-02 0.190E-02 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.344E+02 0.107E+04 -.266E+02 -.349E+01 0.326E+02 0.622E-02 -.481E-02 -.943E-04 0.603E+01 -.908E+01 -.395E+03 -.470E+01 0.245E+02 0.419E+03 -.135E+01 -.154E+02 -.246E+02 -.239E-03 0.114E-02 0.190E-02 0.103E+02 -.529E+02 -.246E+02 -.120E+02 0.593E+02 0.297E+02 0.180E+01 -.635E+01 -.509E+01 -.961E-04 -.208E-03 -.186E-03 0.160E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.241E-03 0.131E-03 -.920E-03 0.103E+02 -.529E+02 -.246E+02 -.120E+02 0.593E+02 0.297E+02 0.180E+01 -.635E+01 -.509E+01 -.961E-04 -.208E-03 -.186E-03 0.160E+01 0.121E+02 0.173E+03 0.134E+00 -.150E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.241E-03 0.131E-03 -.920E-03 -.495E+02 0.308E+02 -.426E+01 0.557E+02 -.353E+02 0.758E+01 -.616E+01 0.443E+01 -.329E+01 -.197E-04 -.420E-05 0.396E-04 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 -.161E-03 0.375E-03 -.901E-03 -.495E+02 0.308E+02 -.426E+01 0.557E+02 -.353E+02 0.758E+01 -.616E+01 0.443E+01 -.329E+01 -.197E-04 -.420E-05 0.396E-04 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 -.161E-03 0.375E-03 -.901E-03 0.562E+02 0.508E+02 0.578E+02 -.622E+02 -.558E+02 -.608E+02 0.601E+01 0.500E+01 0.295E+01 -.495E-03 0.536E-03 -.288E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.285E+00 -.832E-04 0.101E-04 -.488E-03 0.562E+02 0.508E+02 0.578E+02 -.622E+02 -.558E+02 -.608E+02 0.601E+01 0.500E+01 0.295E+01 -.495E-03 0.536E-03 -.288E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.285E+00 -.832E-04 0.101E-04 -.488E-03 0.255E+02 -.583E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.291E+01 -.733E+01 0.569E+00 0.293E-03 -.860E-04 -.290E-03 -.922E+01 0.225E+02 0.190E+03 0.985E+01 -.280E+02 -.195E+03 -.621E+00 0.549E+01 0.475E+01 0.254E-03 -.652E-04 -.509E-03 0.255E+02 -.583E+02 0.220E+02 -.285E+02 0.657E+02 -.225E+02 0.291E+01 -.733E+01 0.569E+00 0.293E-03 -.860E-04 -.290E-03 -.922E+01 0.225E+02 0.190E+03 0.985E+01 -.280E+02 -.195E+03 -.621E+00 0.549E+01 0.475E+01 0.254E-03 -.652E-04 -.509E-03 -.683E+02 -.191E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.302E+01 -.114E-03 -.297E-03 -.409E-03 0.841E+00 -.260E+01 0.161E+03 -.417E+01 0.315E+01 -.166E+03 0.335E+01 -.541E+00 0.467E+01 -.443E-04 -.313E-03 -.288E-03 -.683E+02 -.191E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.302E+01 -.114E-03 -.297E-03 -.409E-03 0.841E+00 -.260E+01 0.161E+03 -.417E+01 0.315E+01 -.166E+03 0.335E+01 -.541E+00 0.467E+01 -.443E-04 -.313E-03 -.288E-03 0.295E+02 0.264E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 0.270E-03 0.101E-03 -.767E-06 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 -.691E-04 -.110E-03 -.743E-03 0.295E+02 0.264E+02 0.824E+02 -.317E+02 -.302E+02 -.863E+02 0.215E+01 0.382E+01 0.385E+01 0.270E-03 0.101E-03 -.767E-06 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.397E+01 0.162E+01 -.691E-04 -.110E-03 -.743E-03 0.261E+01 -.213E+02 -.409E+02 -.376E+01 0.256E+02 0.353E+02 0.116E+01 -.430E+01 0.566E+01 0.496E-04 -.138E-03 0.191E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.344E+00 0.721E+01 0.246E+01 0.501E-03 -.985E-04 0.772E-04 0.261E+01 -.213E+02 -.409E+02 -.376E+01 0.256E+02 0.353E+02 0.116E+01 -.430E+01 0.566E+01 0.496E-04 -.138E-03 0.191E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.344E+00 0.721E+01 0.246E+01 0.501E-03 -.985E-04 0.772E-04 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.139E+01 0.537E-04 -.203E-03 0.170E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.629E+01 -.243E+01 0.315E+01 0.235E-03 0.277E-03 0.270E-03 -.492E+02 0.135E+02 -.104E+03 0.555E+02 -.174E+02 0.103E+03 -.621E+01 0.396E+01 0.139E+01 0.537E-04 -.203E-03 0.170E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.629E+01 -.243E+01 0.315E+01 0.235E-03 0.277E-03 0.270E-03 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.120E-03 -.765E-03 0.141E-03 0.526E+02 -.179E+02 -.147E+03 -.592E+02 0.203E+02 0.144E+03 0.653E+01 -.238E+01 0.315E+01 -.155E-04 0.219E-03 -.632E-04 0.473E+02 0.154E+02 -.106E+03 -.533E+02 -.194E+02 0.104E+03 0.597E+01 0.398E+01 0.154E+01 -.120E-03 -.765E-03 0.141E-03 0.526E+02 -.179E+02 -.147E+03 -.592E+02 0.203E+02 0.144E+03 0.653E+01 -.238E+01 0.315E+01 -.155E-04 0.219E-03 -.632E-04 -.315E+01 -.141E+02 -.485E+02 0.426E+01 0.179E+02 0.433E+02 -.112E+01 -.381E+01 0.521E+01 0.380E-03 -.196E-03 0.231E-03 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.754E-01 0.747E+01 0.212E+01 -.227E-03 0.831E-04 0.884E-04 -.315E+01 -.141E+02 -.485E+02 0.426E+01 0.179E+02 0.433E+02 -.112E+01 -.381E+01 0.521E+01 0.380E-03 -.196E-03 0.231E-03 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.754E-01 0.747E+01 0.212E+01 -.227E-03 0.831E-04 0.884E-04 0.583E+02 -.568E+02 -.208E+03 -.642E+02 0.625E+02 0.210E+03 0.593E+01 -.568E+01 -.197E+01 0.960E-04 -.151E-03 0.110E-03 0.388E+02 0.107E+02 -.369E+01 -.454E+02 -.122E+02 -.384E+00 0.665E+01 0.158E+01 0.403E+01 -.214E-03 0.603E-04 0.296E-03 0.583E+02 -.568E+02 -.208E+03 -.642E+02 0.625E+02 0.210E+03 0.593E+01 -.568E+01 -.197E+01 0.960E-04 -.151E-03 0.110E-03 0.388E+02 0.107E+02 -.369E+01 -.454E+02 -.122E+02 -.384E+00 0.665E+01 0.158E+01 0.403E+01 -.214E-03 0.603E-04 0.296E-03 -.736E+01 0.530E+02 -.246E+03 0.808E+01 -.587E+02 0.253E+03 -.740E+00 0.572E+01 -.618E+01 0.586E-03 -.179E-03 -.258E-03 -.331E+02 0.224E+02 -.617E+01 0.394E+02 -.251E+02 0.227E+01 -.633E+01 0.272E+01 0.386E+01 -.107E-03 0.169E-03 0.267E-03 -.736E+01 0.530E+02 -.246E+03 0.808E+01 -.587E+02 0.253E+03 -.740E+00 0.572E+01 -.618E+01 0.586E-03 -.179E-03 -.258E-03 -.331E+02 0.224E+02 -.617E+01 0.394E+02 -.251E+02 0.227E+01 -.633E+01 0.272E+01 0.386E+01 -.107E-03 0.169E-03 0.267E-03 ----------------------------------------------------------------------------------------------- 0.131E-01 0.353E+02 0.150E+03 0.156E-12 -.540E-12 -.256E-11 -.342E-01 -.353E+02 -.150E+03 0.217E-01 0.317E-01 -.478E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20904 -0.12978 15.13938 0.000383 0.003155 0.001294 3.39619 4.82051 15.13938 0.000383 0.003155 0.001294 6.93910 9.13793 21.22274 0.002726 0.010229 0.003531 3.33386 4.18763 21.22274 0.002726 0.010229 0.003531 3.24118 8.19533 19.00792 -0.019569 -0.016084 -0.002413 3.83326 1.51225 12.62721 -0.006150 0.020761 -0.009358 6.84641 3.24503 19.00792 -0.019569 -0.016084 -0.002413 0.22802 6.46254 12.62721 -0.006150 0.020761 -0.009358 0.88086 2.45691 18.78710 -0.004664 0.008882 0.005105 6.34101 7.40027 12.30785 -0.004358 -0.005003 0.000646 4.48610 7.40720 18.78710 -0.004664 0.008882 0.005105 2.73577 2.44998 12.30785 -0.004358 -0.005003 0.000646 3.32103 8.74117 20.48032 0.010159 0.002440 0.001254 3.91651 0.35552 11.77095 0.003426 -0.011098 0.005351 6.92626 3.79087 20.48032 0.010159 0.002440 0.001254 0.31127 5.30582 11.77095 0.003426 -0.011098 0.005351 3.11018 9.34256 18.13918 0.015328 0.006072 0.007835 3.58785 0.99426 14.09784 0.000850 -0.015048 0.006624 6.71542 4.39226 18.13918 0.015328 0.006072 0.007835 -0.01738 5.94456 14.09784 0.000850 -0.015048 0.006624 2.07746 7.27871 18.94967 -0.000245 -0.006954 0.002982 5.13464 2.27910 12.70307 0.026757 0.004227 0.009496 5.68270 2.32841 18.94967 -0.000245 -0.006954 0.002982 1.52941 7.22940 12.70307 0.026757 0.004227 0.009496 1.13542 0.61358 16.57131 -0.010547 0.017135 0.005920 5.44007 8.79039 14.20997 0.002025 -0.007384 0.001011 4.74066 5.56388 16.57131 -0.010547 0.017135 0.005920 1.83484 3.84010 14.20997 0.002025 -0.007384 0.001011 1.85726 5.15168 16.63775 0.014126 0.028485 0.011169 4.90708 4.59980 13.88666 0.011096 0.005509 -0.001429 5.46249 0.20138 16.63775 0.014126 0.028485 0.011169 1.30184 9.55009 13.88666 0.011096 0.005509 -0.001429 0.53944 7.70926 15.88498 0.010197 0.014147 0.005267 6.71937 1.88363 14.64504 -0.019186 -0.000522 0.000803 4.14468 2.75897 15.88498 0.010197 0.014147 0.005267 3.11414 6.83393 14.64504 -0.019186 -0.000522 0.000803 1.26398 0.58773 20.65376 0.005729 0.004997 0.009649 1.24177 7.88289 21.99219 0.007576 0.008352 0.001280 4.86922 5.53802 20.65376 0.005729 0.004997 0.009649 4.84701 2.93259 21.99219 0.007576 0.008352 0.001280 1.75891 5.50357 20.76864 -0.010567 0.001308 -0.002517 1.83595 2.91476 21.98361 -0.015072 0.017211 -0.006646 5.36415 0.55327 20.76864 -0.010567 0.001308 -0.002517 5.44118 7.86505 21.98361 -0.015072 0.017211 -0.006646 3.42900 5.11872 23.15237 -0.003331 -0.002831 -0.000564 3.30207 3.38372 19.39342 -0.013366 -0.000852 -0.000048 7.03424 0.16843 23.15237 -0.003331 -0.002831 -0.000564 6.90731 8.33402 19.39342 -0.013366 -0.000852 -0.000048 0.93789 1.34561 17.18260 0.001285 -0.009839 -0.010030 5.77133 8.25597 13.37438 0.001473 -0.001544 -0.002975 4.54313 6.29591 17.18260 0.001285 -0.009839 -0.010030 2.16610 3.30567 13.37438 0.001473 -0.001544 -0.002975 1.85973 0.10197 16.98025 0.006782 -0.004816 0.008048 4.75427 9.44387 13.91301 0.005590 -0.004527 -0.002333 5.46497 5.05226 16.98025 0.006782 -0.004816 0.008048 1.14903 4.49357 13.91301 0.005590 -0.004527 -0.002333 1.14391 4.58363 16.29135 -0.013592 -0.014786 -0.008968 5.75804 5.12739 13.91895 0.002098 0.001278 0.002930 4.74914 9.53393 16.29135 -0.013592 -0.014786 -0.008968 2.15280 0.17709 13.91895 0.002098 0.001278 0.002930 1.47779 6.06121 16.55565 0.013855 -0.021626 0.001469 5.00650 3.83806 13.24339 -0.000395 -0.006907 -0.005689 5.08303 1.11092 16.55565 0.013855 -0.021626 0.001469 1.40126 8.78836 13.24339 -0.000395 -0.006907 -0.005689 1.43573 7.87504 15.50835 -0.002851 -0.004821 0.002372 6.11628 1.99289 13.80313 0.003865 -0.003006 0.003558 5.04096 2.92474 15.50835 -0.002851 -0.004821 0.002372 2.51104 6.94318 13.80313 0.003865 -0.003006 0.003558 0.18530 7.02757 15.17920 -0.001586 -0.002752 -0.006731 0.33957 2.36598 14.43684 0.015253 0.005728 -0.001615 3.79054 2.07728 15.17920 -0.001586 -0.002752 -0.006731 3.94480 7.31627 14.43684 0.015253 0.005728 -0.001615 1.11045 1.18547 19.85872 -0.008677 -0.008921 -0.009843 1.20509 6.94655 21.65973 0.003143 -0.008382 -0.006067 4.71568 6.13576 19.85872 -0.008677 -0.008921 -0.009843 4.81033 1.99625 21.65973 0.003143 -0.008382 -0.006067 2.08676 0.06125 20.45651 -0.011007 -0.001513 -0.000613 2.08384 8.19811 21.55647 -0.010772 -0.004254 0.005775 5.69199 5.01155 20.45651 -0.011007 -0.001513 -0.000613 5.68908 3.24781 21.55647 -0.010772 -0.004254 0.005775 0.94846 4.96015 20.54835 0.006404 0.000736 0.000545 0.98750 3.21615 21.56247 0.005258 -0.005018 0.001930 4.55370 0.00986 20.54835 0.006404 0.000736 0.000545 4.59273 8.16644 21.56247 0.005258 -0.005018 0.001930 1.92533 6.10173 19.95764 0.003718 -0.000823 -0.009178 1.84138 1.96542 21.69894 -0.005236 -0.013128 -0.001676 5.53056 1.15144 19.95764 0.003718 -0.000823 -0.009178 5.44661 6.91572 21.69894 -0.005236 -0.013128 -0.001676 2.73752 5.75604 23.40016 -0.008706 0.015806 -0.001804 2.48004 3.17898 18.88861 0.005127 -0.001260 -0.003865 6.34276 0.80575 23.40016 -0.008706 0.015806 -0.001804 6.08527 8.12927 18.88861 0.005127 -0.001260 -0.003865 -0.11494 -0.47845 23.87625 -0.014462 0.006329 -0.006257 0.48343 7.98851 18.90664 0.000109 0.000914 -0.005225 3.49030 4.47185 23.87625 -0.014462 0.006329 -0.006257 4.08866 3.03822 18.90664 0.000109 0.000914 -0.005225 ----------------------------------------------------------------------------------- total drift: 0.000620 -0.003337 -0.006637 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7873249615 eV energy without entropy= -504.7873249605 energy(sigma->0) = -504.78732496 d Force = 0.1425212E-04[-0.150E-05, 0.300E-04] d Energy = 0.1466124E-04-0.409E-06 d Force =-0.3274850E+00[-0.328E+00,-0.327E+00] d Ewald =-0.3274850E+00 0.162E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9705999E-04 (-0.3941756E-02) number of electron 320.0000006 magnetization augmentation part 24.2918996 magnetization free energy = -0.499471064539E+03 energy without entropy= -0.499471064538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7035910E-04 (-0.8618072E-04) number of electron 320.0000006 magnetization augmentation part 24.2924760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 1.1390 free energy = -0.499471134898E+03 energy without entropy= -0.499471134898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7512201E-05 (-0.2524824E-05) number of electron 320.0000006 magnetization augmentation part 24.2924760 magnetization free energy = -0.499471127386E+03 energy without entropy= -0.499471127385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6422 2 -41.6422 3 -44.6128 4 -44.6128 5-100.0800 6 -96.0289 7-100.0800 8 -96.0289 9 -79.8476 10 -75.6907 11 -79.8476 12 -75.6907 13 -80.1828 14 -75.3009 15 -80.1828 16 -75.3009 17 -79.4118 18 -76.1742 19 -79.4118 20 -76.1742 21 -79.7609 22 -75.9345 23 -79.7609 24 -75.9345 25 -78.5524 26 -77.0891 27 -78.5524 28 -77.0891 29 -78.4249 30 -76.6538 31 -78.4249 32 -76.6538 33 -77.5532 34 -77.2955 35 -77.5532 36 -77.2955 37 -80.7481 38 -80.7406 39 -80.7481 40 -80.7406 41 -80.7104 42 -80.5713 43 -80.7104 44 -80.5713 45 -81.6546 46 -79.8990 47 -81.6546 48 -79.8990 49 -42.4871 50 -39.3723 51 -42.4871 52 -39.3723 53 -42.3265 54 -40.5172 55 -42.3265 56 -40.5172 57 -42.2972 58 -39.8430 59 -42.2972 60 -39.8430 61 -41.8780 62 -39.7700 63 -41.8780 64 -39.7700 65 -41.3770 66 -39.7073 67 -41.3770 68 -39.7073 69 -40.0198 70 -41.0259 71 -40.0198 72 -41.0259 73 -43.7479 74 -44.1915 75 -43.7479 76 -44.1915 77 -44.1105 78 -44.1239 79 -44.1105 80 -44.1239 81 -44.0351 82 -44.1000 83 -44.0351 84 -44.1000 85 -43.4599 86 -44.0482 87 -43.4599 88 -44.0482 89 -45.5110 90 -43.2892 91 -45.5110 92 -43.2892 93 -45.4777 94 -43.2409 95 -45.4777 96 -43.2409 E-fermi : -1.7137 XC(G=0): -4.2248 alpha+bet : -3.1374 Fermi energy: -1.7137123979 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5264 2.00000 2 -28.5084 2.00000 3 -26.3580 2.00000 4 -26.3486 2.00000 5 -25.7241 2.00000 6 -25.6279 2.00000 7 -25.5225 2.00000 8 -25.4429 2.00000 9 -25.4212 2.00000 10 -25.1895 2.00000 11 -25.0673 2.00000 12 -25.0209 2.00000 13 -24.6198 2.00000 14 -24.6125 2.00000 15 -24.4372 2.00000 16 -24.4151 2.00000 17 -24.3866 2.00000 18 -24.3677 2.00000 19 -24.3250 2.00000 20 -24.3127 2.00000 21 -24.1481 2.00000 22 -24.0434 2.00000 23 -23.3159 2.00000 24 -23.2914 2.00000 25 -23.1506 2.00000 26 -23.1486 2.00000 27 -22.1730 2.00000 28 -22.1726 2.00000 29 -21.8335 2.00000 30 -21.8255 2.00000 31 -21.6231 2.00000 32 -21.5398 2.00000 33 -21.3125 2.00000 34 -21.2029 2.00000 35 -20.3744 2.00000 36 -20.3159 2.00000 37 -20.2852 2.00000 38 -20.2543 2.00000 39 -20.1050 2.00000 40 -20.0282 2.00000 41 -14.8420 2.00000 42 -14.4466 2.00000 43 -14.2175 2.00000 44 -14.1948 2.00000 45 -13.8601 2.00000 46 -13.7351 2.00000 47 -13.4693 2.00000 48 -13.1393 2.00000 49 -12.9665 2.00000 50 -12.8442 2.00000 51 -12.8348 2.00000 52 -12.8108 2.00000 53 -12.6059 2.00000 54 -12.5725 2.00000 55 -12.0664 2.00000 56 -11.8571 2.00000 57 -11.7733 2.00000 58 -11.6376 2.00000 59 -11.5828 2.00000 60 -11.3383 2.00000 61 -11.3077 2.00000 62 -11.2228 2.00000 63 -11.0318 2.00000 64 -10.8552 2.00000 65 -10.8169 2.00000 66 -10.7201 2.00000 67 -10.6976 2.00000 68 -10.6924 2.00000 69 -10.5871 2.00000 70 -10.4768 2.00000 71 -10.4040 2.00000 72 -10.2358 2.00000 73 -10.1675 2.00000 74 -10.0555 2.00000 75 -10.0329 2.00000 76 -10.0194 2.00000 77 -9.9783 2.00000 78 -9.7777 2.00000 79 -9.7557 2.00000 80 -9.7491 2.00000 81 -9.7361 2.00000 82 -9.6151 2.00000 83 -9.6094 2.00000 84 -9.4883 2.00000 85 -9.1754 2.00000 86 -8.8799 2.00000 87 -8.7235 2.00000 88 -8.6902 2.00000 89 -8.5076 2.00000 90 -8.4889 2.00000 91 -8.4823 2.00000 92 -8.3577 2.00000 93 -8.3566 2.00000 94 -8.3203 2.00000 95 -8.2121 2.00000 96 -8.1600 2.00000 97 -8.0905 2.00000 98 -8.0849 2.00000 99 -7.9714 2.00000 100 -7.9693 2.00000 101 -7.9075 2.00000 102 -7.9045 2.00000 103 -7.8921 2.00000 104 -7.8409 2.00000 105 -7.8164 2.00000 106 -7.8117 2.00000 107 -7.7486 2.00000 108 -7.7401 2.00000 109 -7.7228 2.00000 110 -7.5268 2.00000 111 -7.5135 2.00000 112 -7.4781 2.00000 113 -7.4561 2.00000 114 -7.3166 2.00000 115 -7.1388 2.00000 116 -6.9397 2.00000 117 -6.8039 2.00000 118 -6.7787 2.00000 119 -6.7627 2.00000 120 -6.7208 2.00000 121 -6.7119 2.00000 122 -6.6793 2.00000 123 -6.4934 2.00000 124 -6.4889 2.00000 125 -6.3376 2.00000 126 -6.3229 2.00000 127 -6.2332 2.00000 128 -6.2311 2.00000 129 -6.1823 2.00000 130 -6.0531 2.00000 131 -6.0376 2.00000 132 -5.9767 2.00000 133 -5.3872 2.00000 134 -5.3208 2.00000 135 -5.3202 2.00000 136 -5.2070 2.00000 137 -5.0401 2.00000 138 -4.9772 2.00000 139 -4.8502 2.00000 140 -4.7654 2.00000 141 -4.5089 2.00000 142 -4.4840 2.00000 143 -4.4284 2.00000 144 -4.2859 2.00000 145 -4.2685 2.00000 146 -4.1541 2.00000 147 -3.9299 2.00000 148 -3.9062 2.00000 149 -3.8047 2.00000 150 -3.7984 2.00000 151 -3.6979 2.00000 152 -3.6779 2.00000 153 -3.5669 2.00000 154 -3.4323 2.00000 155 -2.4633 2.00000 156 -2.4006 2.00000 157 -2.2516 2.00000 158 -2.1480 2.00000 159 -1.9446 2.00000 160 -1.9191 2.00000 161 -1.5112 0.00000 162 -0.2937 0.00000 163 -0.0046 0.00000 164 0.3582 0.00000 165 1.0295 0.00000 166 1.2503 0.00000 167 1.5063 0.00000 168 1.8419 0.00000 169 1.9615 0.00000 170 1.9757 0.00000 171 1.9908 0.00000 172 2.2427 0.00000 173 2.4548 0.00000 174 2.4999 0.00000 175 2.6897 0.00000 176 2.7683 0.00000 177 2.8673 0.00000 178 2.9540 0.00000 179 2.9868 0.00000 180 3.0132 0.00000 181 3.0138 0.00000 182 3.1704 0.00000 183 3.1974 0.00000 184 3.2838 0.00000 185 3.3824 0.00000 186 3.4779 0.00000 187 3.5568 0.00000 188 3.7479 0.00000 189 3.7605 0.00000 190 3.7922 0.00000 191 3.8070 0.00000 192 3.9424 0.00000 193 4.1248 0.00000 194 4.1360 0.00000 195 4.1592 0.00000 196 4.2104 0.00000 197 4.2814 0.00000 198 4.4762 0.00000 199 4.5160 0.00000 200 4.6156 0.00000 201 4.7221 0.00000 202 4.9697 0.00000 203 4.9758 0.00000 204 5.0432 0.00000 205 5.1742 0.00000 206 5.2376 0.00000 207 5.2897 0.00000 208 5.2919 0.00000 209 5.3363 0.00000 210 5.3566 0.00000 211 5.4739 0.00000 212 5.5017 0.00000 213 5.5627 0.00000 214 5.5856 0.00000 215 5.6551 0.00000 216 5.6605 0.00000 217 5.7467 0.00000 218 5.7981 0.00000 219 5.8043 0.00000 220 5.8734 0.00000 221 5.8905 0.00000 222 5.9634 0.00000 223 5.9838 0.00000 224 6.0676 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5197 2.00000 2 -28.5107 2.00000 3 -26.3552 2.00000 4 -26.3506 2.00000 5 -25.7054 2.00000 6 -25.6593 2.00000 7 -25.4997 2.00000 8 -25.4616 2.00000 9 -25.3737 2.00000 10 -25.2586 2.00000 11 -25.0603 2.00000 12 -25.0382 2.00000 13 -24.6752 2.00000 14 -24.6628 2.00000 15 -24.4330 2.00000 16 -24.4303 2.00000 17 -24.4200 2.00000 18 -24.4182 2.00000 19 -24.2150 2.00000 20 -24.1826 2.00000 21 -24.1250 2.00000 22 -24.0468 2.00000 23 -23.3110 2.00000 24 -23.2987 2.00000 25 -23.1501 2.00000 26 -23.1491 2.00000 27 -22.1699 2.00000 28 -22.1694 2.00000 29 -21.8613 2.00000 30 -21.8602 2.00000 31 -21.5787 2.00000 32 -21.5365 2.00000 33 -21.2767 2.00000 34 -21.2250 2.00000 35 -20.3551 2.00000 36 -20.3207 2.00000 37 -20.2913 2.00000 38 -20.2808 2.00000 39 -20.0794 2.00000 40 -20.0413 2.00000 41 -14.8152 2.00000 42 -14.6388 2.00000 43 -14.2122 2.00000 44 -14.2003 2.00000 45 -13.8657 2.00000 46 -13.7874 2.00000 47 -13.3269 2.00000 48 -13.2681 2.00000 49 -13.0865 2.00000 50 -13.0260 2.00000 51 -12.7836 2.00000 52 -12.7563 2.00000 53 -12.5791 2.00000 54 -12.5120 2.00000 55 -11.9807 2.00000 56 -11.9298 2.00000 57 -11.5999 2.00000 58 -11.5256 2.00000 59 -11.4899 2.00000 60 -11.2867 2.00000 61 -11.2579 2.00000 62 -11.2317 2.00000 63 -10.9797 2.00000 64 -10.8692 2.00000 65 -10.8185 2.00000 66 -10.7726 2.00000 67 -10.7333 2.00000 68 -10.6425 2.00000 69 -10.5731 2.00000 70 -10.4847 2.00000 71 -10.2939 2.00000 72 -10.2186 2.00000 73 -10.1068 2.00000 74 -10.0757 2.00000 75 -10.0375 2.00000 76 -9.9972 2.00000 77 -9.9708 2.00000 78 -9.9678 2.00000 79 -9.7718 2.00000 80 -9.7559 2.00000 81 -9.6907 2.00000 82 -9.5860 2.00000 83 -9.5597 2.00000 84 -9.4603 2.00000 85 -9.1265 2.00000 86 -8.8849 2.00000 87 -8.8107 2.00000 88 -8.7119 2.00000 89 -8.5734 2.00000 90 -8.5467 2.00000 91 -8.3942 2.00000 92 -8.3645 2.00000 93 -8.3179 2.00000 94 -8.2855 2.00000 95 -8.2083 2.00000 96 -8.1272 2.00000 97 -8.0988 2.00000 98 -8.0895 2.00000 99 -8.0561 2.00000 100 -8.0333 2.00000 101 -8.0101 2.00000 102 -7.9722 2.00000 103 -7.9352 2.00000 104 -7.8286 2.00000 105 -7.8117 2.00000 106 -7.7587 2.00000 107 -7.7417 2.00000 108 -7.7033 2.00000 109 -7.6531 2.00000 110 -7.5361 2.00000 111 -7.5006 2.00000 112 -7.4945 2.00000 113 -7.4549 2.00000 114 -7.4475 2.00000 115 -7.0744 2.00000 116 -7.0305 2.00000 117 -6.8286 2.00000 118 -6.8163 2.00000 119 -6.7339 2.00000 120 -6.7157 2.00000 121 -6.6853 2.00000 122 -6.6391 2.00000 123 -6.4210 2.00000 124 -6.4097 2.00000 125 -6.3452 2.00000 126 -6.3328 2.00000 127 -6.2854 2.00000 128 -6.2057 2.00000 129 -6.1813 2.00000 130 -6.1635 2.00000 131 -6.0912 2.00000 132 -6.0677 2.00000 133 -5.3953 2.00000 134 -5.3641 2.00000 135 -5.3030 2.00000 136 -5.2178 2.00000 137 -5.0153 2.00000 138 -4.9790 2.00000 139 -4.8334 2.00000 140 -4.7985 2.00000 141 -4.5013 2.00000 142 -4.5012 2.00000 143 -4.3686 2.00000 144 -4.3125 2.00000 145 -4.2737 2.00000 146 -4.2297 2.00000 147 -3.9434 2.00000 148 -3.9363 2.00000 149 -3.7825 2.00000 150 -3.7690 2.00000 151 -3.6998 2.00000 152 -3.6994 2.00000 153 -3.5226 2.00000 154 -3.4558 2.00000 155 -2.4341 2.00000 156 -2.4043 2.00000 157 -2.2221 2.00000 158 -2.1709 2.00000 159 -1.9453 2.00000 160 -1.9333 2.00000 161 -1.1635 0.00000 162 -0.4512 0.00000 163 0.3404 0.00000 164 0.4482 0.00000 165 0.7423 0.00000 166 1.1692 0.00000 167 1.4991 0.00000 168 1.6313 0.00000 169 1.8064 0.00000 170 1.8545 0.00000 171 2.1862 0.00000 172 2.3466 0.00000 173 2.4676 0.00000 174 2.4815 0.00000 175 2.5914 0.00000 176 2.7334 0.00000 177 2.7788 0.00000 178 2.9173 0.00000 179 3.0762 0.00000 180 3.0883 0.00000 181 3.1319 0.00000 182 3.1599 0.00000 183 3.3023 0.00000 184 3.3780 0.00000 185 3.3842 0.00000 186 3.4856 0.00000 187 3.5318 0.00000 188 3.6840 0.00000 189 3.7846 0.00000 190 3.8332 0.00000 191 3.9020 0.00000 192 4.0445 0.00000 193 4.1960 0.00000 194 4.2435 0.00000 195 4.3066 0.00000 196 4.3707 0.00000 197 4.4493 0.00000 198 4.5262 0.00000 199 4.6228 0.00000 200 4.6411 0.00000 201 4.8052 0.00000 202 4.8173 0.00000 203 4.8837 0.00000 204 4.9930 0.00000 205 5.0233 0.00000 206 5.1238 0.00000 207 5.1529 0.00000 208 5.2227 0.00000 209 5.3010 0.00000 210 5.4091 0.00000 211 5.4304 0.00000 212 5.4964 0.00000 213 5.5433 0.00000 214 5.5590 0.00000 215 5.6541 0.00000 216 5.6742 0.00000 217 5.7546 0.00000 218 5.7936 0.00000 219 5.8065 0.00000 220 5.8538 0.00000 221 5.9098 0.00000 222 5.9310 0.00000 223 6.0233 0.00000 224 6.0431 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5174 2.00000 2 -28.5174 2.00000 3 -26.3532 2.00000 4 -26.3532 2.00000 5 -25.6707 2.00000 6 -25.6707 2.00000 7 -25.5410 2.00000 8 -25.5410 2.00000 9 -25.2208 2.00000 10 -25.2208 2.00000 11 -25.0810 2.00000 12 -25.0810 2.00000 13 -24.6146 2.00000 14 -24.6146 2.00000 15 -24.4262 2.00000 16 -24.4262 2.00000 17 -24.3766 2.00000 18 -24.3766 2.00000 19 -24.3199 2.00000 20 -24.3199 2.00000 21 -24.0911 2.00000 22 -24.0911 2.00000 23 -23.3041 2.00000 24 -23.3041 2.00000 25 -23.1497 2.00000 26 -23.1497 2.00000 27 -22.1728 2.00000 28 -22.1728 2.00000 29 -21.8309 2.00000 30 -21.8309 2.00000 31 -21.5792 2.00000 32 -21.5792 2.00000 33 -21.2619 2.00000 34 -21.2619 2.00000 35 -20.3410 2.00000 36 -20.3410 2.00000 37 -20.2692 2.00000 38 -20.2692 2.00000 39 -20.0676 2.00000 40 -20.0676 2.00000 41 -14.6963 2.00000 42 -14.6963 2.00000 43 -14.2064 2.00000 44 -14.2064 2.00000 45 -13.6266 2.00000 46 -13.6266 2.00000 47 -13.4360 2.00000 48 -13.4360 2.00000 49 -12.9128 2.00000 50 -12.9128 2.00000 51 -12.8187 2.00000 52 -12.8187 2.00000 53 -12.6303 2.00000 54 -12.6303 2.00000 55 -11.9130 2.00000 56 -11.9130 2.00000 57 -11.6477 2.00000 58 -11.6477 2.00000 59 -11.4863 2.00000 60 -11.4863 2.00000 61 -11.2903 2.00000 62 -11.2903 2.00000 63 -10.9189 2.00000 64 -10.9189 2.00000 65 -10.7737 2.00000 66 -10.7737 2.00000 67 -10.7491 2.00000 68 -10.7491 2.00000 69 -10.5704 2.00000 70 -10.5704 2.00000 71 -10.2945 2.00000 72 -10.2945 2.00000 73 -10.0870 2.00000 74 -10.0870 2.00000 75 -10.0247 2.00000 76 -10.0247 2.00000 77 -9.8362 2.00000 78 -9.8362 2.00000 79 -9.7315 2.00000 80 -9.7315 2.00000 81 -9.7033 2.00000 82 -9.7033 2.00000 83 -9.5762 2.00000 84 -9.5762 2.00000 85 -8.9955 2.00000 86 -8.9955 2.00000 87 -8.7024 2.00000 88 -8.7024 2.00000 89 -8.5127 2.00000 90 -8.5127 2.00000 91 -8.4495 2.00000 92 -8.4495 2.00000 93 -8.3303 2.00000 94 -8.3303 2.00000 95 -8.1533 2.00000 96 -8.1533 2.00000 97 -8.0908 2.00000 98 -8.0908 2.00000 99 -8.0158 2.00000 100 -8.0158 2.00000 101 -7.9493 2.00000 102 -7.9493 2.00000 103 -7.8469 2.00000 104 -7.8469 2.00000 105 -7.7580 2.00000 106 -7.7580 2.00000 107 -7.7302 2.00000 108 -7.7302 2.00000 109 -7.5678 2.00000 110 -7.5678 2.00000 111 -7.4860 2.00000 112 -7.4860 2.00000 113 -7.4496 2.00000 114 -7.4496 2.00000 115 -7.0872 2.00000 116 -7.0872 2.00000 117 -6.8753 2.00000 118 -6.8753 2.00000 119 -6.7106 2.00000 120 -6.7106 2.00000 121 -6.6775 2.00000 122 -6.6775 2.00000 123 -6.4434 2.00000 124 -6.4434 2.00000 125 -6.3091 2.00000 126 -6.3091 2.00000 127 -6.2102 2.00000 128 -6.2102 2.00000 129 -6.1552 2.00000 130 -6.1552 2.00000 131 -6.0134 2.00000 132 -6.0134 2.00000 133 -5.3324 2.00000 134 -5.3324 2.00000 135 -5.2550 2.00000 136 -5.2550 2.00000 137 -5.0228 2.00000 138 -5.0228 2.00000 139 -4.8008 2.00000 140 -4.8008 2.00000 141 -4.4854 2.00000 142 -4.4854 2.00000 143 -4.3316 2.00000 144 -4.3316 2.00000 145 -4.2610 2.00000 146 -4.2610 2.00000 147 -3.9336 2.00000 148 -3.9336 2.00000 149 -3.7698 2.00000 150 -3.7698 2.00000 151 -3.7184 2.00000 152 -3.7184 2.00000 153 -3.4921 2.00000 154 -3.4921 2.00000 155 -2.4236 2.00000 156 -2.4236 2.00000 157 -2.1995 2.00000 158 -2.1995 2.00000 159 -1.9375 2.00000 160 -1.9375 2.00000 161 -1.0881 0.00000 162 -1.0881 0.00000 163 0.4050 0.00000 164 0.4050 0.00000 165 1.2289 0.00000 166 1.2289 0.00000 167 1.5732 0.00000 168 1.5732 0.00000 169 1.9009 0.00000 170 1.9009 0.00000 171 2.1613 0.00000 172 2.1613 0.00000 173 2.4795 0.00000 174 2.4795 0.00000 175 2.6530 0.00000 176 2.6530 0.00000 177 2.9049 0.00000 178 2.9049 0.00000 179 3.0148 0.00000 180 3.0148 0.00000 181 3.1123 0.00000 182 3.1123 0.00000 183 3.2348 0.00000 184 3.2348 0.00000 185 3.4225 0.00000 186 3.4225 0.00000 187 3.5937 0.00000 188 3.5937 0.00000 189 3.7357 0.00000 190 3.7357 0.00000 191 3.9295 0.00000 192 3.9295 0.00000 193 4.2862 0.00000 194 4.2862 0.00000 195 4.4015 0.00000 196 4.4015 0.00000 197 4.5047 0.00000 198 4.5047 0.00000 199 4.6155 0.00000 200 4.6155 0.00000 201 4.7792 0.00000 202 4.7792 0.00000 203 4.9428 0.00000 204 4.9428 0.00000 205 5.0167 0.00000 206 5.0167 0.00000 207 5.2002 0.00000 208 5.2002 0.00000 209 5.2257 0.00000 210 5.2257 0.00000 211 5.4529 0.00000 212 5.4529 0.00000 213 5.5372 0.00000 214 5.5372 0.00000 215 5.6221 0.00000 216 5.6221 0.00000 217 5.7055 0.00000 218 5.7055 0.00000 219 5.8386 0.00000 220 5.8386 0.00000 221 5.9236 0.00000 222 5.9236 0.00000 223 5.9784 0.00000 224 5.9784 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5154 2.00000 2 -28.5150 2.00000 3 -26.3539 2.00000 4 -26.3517 2.00000 5 -25.6646 2.00000 6 -25.6517 2.00000 7 -25.5647 2.00000 8 -25.5568 2.00000 9 -25.2177 2.00000 10 -25.1988 2.00000 11 -25.1021 2.00000 12 -25.0949 2.00000 13 -24.6800 2.00000 14 -24.6766 2.00000 15 -24.4295 2.00000 16 -24.4260 2.00000 17 -24.4244 2.00000 18 -24.4168 2.00000 19 -24.2014 2.00000 20 -24.2008 2.00000 21 -24.0815 2.00000 22 -24.0774 2.00000 23 -23.3118 2.00000 24 -23.2974 2.00000 25 -23.1512 2.00000 26 -23.1489 2.00000 27 -22.1716 2.00000 28 -22.1678 2.00000 29 -21.8689 2.00000 30 -21.8578 2.00000 31 -21.5669 2.00000 32 -21.5348 2.00000 33 -21.2818 2.00000 34 -21.2280 2.00000 35 -20.3552 2.00000 36 -20.3248 2.00000 37 -20.2855 2.00000 38 -20.2825 2.00000 39 -20.0853 2.00000 40 -20.0352 2.00000 41 -14.7678 2.00000 42 -14.7219 2.00000 43 -14.2148 2.00000 44 -14.1979 2.00000 45 -13.7408 2.00000 46 -13.7239 2.00000 47 -13.4112 2.00000 48 -13.3618 2.00000 49 -13.0862 2.00000 50 -13.0465 2.00000 51 -12.8131 2.00000 52 -12.7475 2.00000 53 -12.5546 2.00000 54 -12.5513 2.00000 55 -11.8639 2.00000 56 -11.7764 2.00000 57 -11.6858 2.00000 58 -11.6564 2.00000 59 -11.4479 2.00000 60 -11.3264 2.00000 61 -11.3023 2.00000 62 -11.1427 2.00000 63 -10.9743 2.00000 64 -10.8866 2.00000 65 -10.8103 2.00000 66 -10.8029 2.00000 67 -10.7501 2.00000 68 -10.6615 2.00000 69 -10.6031 2.00000 70 -10.4418 2.00000 71 -10.2433 2.00000 72 -10.2216 2.00000 73 -10.0827 2.00000 74 -10.0784 2.00000 75 -10.0364 2.00000 76 -9.9908 2.00000 77 -9.9794 2.00000 78 -9.9413 2.00000 79 -9.7364 2.00000 80 -9.6855 2.00000 81 -9.6843 2.00000 82 -9.6777 2.00000 83 -9.5513 2.00000 84 -9.5343 2.00000 85 -9.0760 2.00000 86 -9.0238 2.00000 87 -8.7530 2.00000 88 -8.7408 2.00000 89 -8.6199 2.00000 90 -8.5572 2.00000 91 -8.3973 2.00000 92 -8.3706 2.00000 93 -8.2918 2.00000 94 -8.2847 2.00000 95 -8.1701 2.00000 96 -8.1682 2.00000 97 -8.1070 2.00000 98 -8.0984 2.00000 99 -8.0503 2.00000 100 -8.0457 2.00000 101 -7.9830 2.00000 102 -7.9712 2.00000 103 -7.8835 2.00000 104 -7.8484 2.00000 105 -7.7745 2.00000 106 -7.7537 2.00000 107 -7.6642 2.00000 108 -7.6580 2.00000 109 -7.5866 2.00000 110 -7.5674 2.00000 111 -7.5550 2.00000 112 -7.4705 2.00000 113 -7.4531 2.00000 114 -7.4060 2.00000 115 -7.1760 2.00000 116 -7.0303 2.00000 117 -6.9799 2.00000 118 -6.7630 2.00000 119 -6.7357 2.00000 120 -6.7211 2.00000 121 -6.6712 2.00000 122 -6.6482 2.00000 123 -6.4653 2.00000 124 -6.3830 2.00000 125 -6.3540 2.00000 126 -6.2821 2.00000 127 -6.2636 2.00000 128 -6.2242 2.00000 129 -6.1826 2.00000 130 -6.1721 2.00000 131 -6.0809 2.00000 132 -6.0694 2.00000 133 -5.4228 2.00000 134 -5.3394 2.00000 135 -5.2918 2.00000 136 -5.1946 2.00000 137 -5.0214 2.00000 138 -4.9562 2.00000 139 -4.8434 2.00000 140 -4.8327 2.00000 141 -4.5361 2.00000 142 -4.4259 2.00000 143 -4.3917 2.00000 144 -4.3313 2.00000 145 -4.2535 2.00000 146 -4.2338 2.00000 147 -3.9440 2.00000 148 -3.9293 2.00000 149 -3.8241 2.00000 150 -3.7406 2.00000 151 -3.7120 2.00000 152 -3.7093 2.00000 153 -3.5033 2.00000 154 -3.4541 2.00000 155 -2.4437 2.00000 156 -2.4045 2.00000 157 -2.2300 2.00000 158 -2.1568 2.00000 159 -1.9455 2.00000 160 -1.9290 2.00000 161 -0.8937 0.00000 162 -0.7508 0.00000 163 0.2173 0.00000 164 0.3119 0.00000 165 0.9301 0.00000 166 1.0778 0.00000 167 1.5340 0.00000 168 1.6883 0.00000 169 2.0558 0.00000 170 2.0967 0.00000 171 2.1507 0.00000 172 2.2961 0.00000 173 2.4724 0.00000 174 2.5585 0.00000 175 2.6579 0.00000 176 2.6747 0.00000 177 2.8316 0.00000 178 2.9248 0.00000 179 2.9987 0.00000 180 3.1220 0.00000 181 3.1420 0.00000 182 3.1653 0.00000 183 3.2503 0.00000 184 3.2630 0.00000 185 3.3402 0.00000 186 3.4398 0.00000 187 3.5858 0.00000 188 3.6176 0.00000 189 3.7088 0.00000 190 3.7143 0.00000 191 3.9029 0.00000 192 3.9289 0.00000 193 4.1678 0.00000 194 4.1758 0.00000 195 4.3327 0.00000 196 4.4017 0.00000 197 4.4994 0.00000 198 4.5070 0.00000 199 4.6704 0.00000 200 4.6980 0.00000 201 4.8046 0.00000 202 4.8609 0.00000 203 4.8626 0.00000 204 4.9874 0.00000 205 5.0040 0.00000 206 5.0110 0.00000 207 5.0615 0.00000 208 5.2026 0.00000 209 5.2549 0.00000 210 5.3636 0.00000 211 5.4170 0.00000 212 5.4942 0.00000 213 5.6102 0.00000 214 5.6140 0.00000 215 5.6631 0.00000 216 5.6654 0.00000 217 5.7066 0.00000 218 5.7291 0.00000 219 5.7776 0.00000 220 5.8436 0.00000 221 5.8803 0.00000 222 5.8840 0.00000 223 5.9488 0.00000 224 6.0179 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.973 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.002 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.005 -0.009 -0.002 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.004 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.002 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289046 Edisp (eV): -5.31648 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78831.09339 79238.09094-85748.58234 -394.30276 386.55409 322.23641 Hartree 83614.81927 83952.63537-77990.68010 -201.34892 188.37534 187.04136 E(xc) -1470.74873 -1470.09747 -1473.75701 -0.94565 1.03591 0.86786 Local ************************159374.87706 558.83954 -535.57163 -482.36038 n-local -843.00541 -835.55294 -856.90193 -2.90681 0.79816 1.10650 augment 207.30225 208.73163 219.92156 2.35923 -2.54980 -1.64777 Kinetic 6070.86415 6078.04028 6265.09075 38.79566 -38.17460 -28.20637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72767 -6.48462 -5.85280 0.08232 -0.11063 -0.01247 ------------------------------------------------------------------------------------- Total 3.08808 0.96647 -3.14615 0.57261 0.35684 -0.97487 in kB 2.66564 0.83426 -2.71577 0.49428 0.30802 -0.84151 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.333E+01 0.155E+01 0.145E+03 -.272E+01 -.104E+01 -.146E+03 -.616E+00 -.532E+00 0.151E+01 -.169E-03 0.375E-03 -.281E-02 0.333E+01 0.155E+01 0.145E+03 -.272E+01 -.104E+01 -.146E+03 -.616E+00 -.532E+00 0.151E+01 -.169E-03 0.375E-03 -.281E-02 -.125E+00 0.435E+00 -.279E+03 -.985E-01 -.107E+01 0.278E+03 0.227E+00 0.648E+00 0.108E+01 0.290E-03 0.408E-03 0.409E-03 -.125E+00 0.435E+00 -.279E+03 -.985E-01 -.107E+01 0.278E+03 0.227E+00 0.648E+00 0.108E+01 0.290E-03 0.408E-03 0.409E-03 -.938E+01 -.623E+01 -.290E+03 0.805E+01 0.777E+01 0.284E+03 0.132E+01 -.154E+01 0.591E+01 -.171E-02 -.953E-03 0.230E-02 0.537E+01 0.297E+01 0.993E+03 -.657E+01 -.581E+01 -.999E+03 0.118E+01 0.287E+01 0.614E+01 -.165E-02 0.630E-04 -.106E-01 -.938E+01 -.623E+01 -.290E+03 0.805E+01 0.777E+01 0.284E+03 0.132E+01 -.154E+01 0.591E+01 -.171E-02 -.953E-03 0.230E-02 0.537E+01 0.297E+01 0.993E+03 -.657E+01 -.581E+01 -.999E+03 0.118E+01 0.287E+01 0.614E+01 -.165E-02 0.630E-04 -.106E-01 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.819E-03 0.229E-02 0.108E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.387E-03 -.424E-02 -.847E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.219E+02 0.991E+01 -.819E-03 0.229E-02 0.108E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.387E-03 -.424E-02 -.847E-02 -.145E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.176E+01 -.107E+02 -.305E+02 0.172E-02 0.206E-03 0.181E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.331E+02 -.771E-02 0.524E-02 -.739E-02 -.145E+02 -.881E+02 -.861E+03 0.163E+02 0.988E+02 0.891E+03 -.176E+01 -.107E+02 -.305E+02 0.172E-02 0.206E-03 0.181E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.331E+02 -.771E-02 0.524E-02 -.739E-02 0.611E+01 -.203E+03 0.327E+02 -.820E+01 0.244E+03 -.633E+02 0.210E+01 -.410E+02 0.307E+02 -.376E-02 -.477E-02 -.157E-02 0.612E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 -.440E-02 0.676E-02 -.233E-01 0.611E+01 -.203E+03 0.327E+02 -.820E+01 0.244E+03 -.633E+02 0.210E+01 -.410E+02 0.307E+02 -.376E-02 -.477E-02 -.157E-02 0.612E+02 0.985E+02 0.481E+03 -.662E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 -.440E-02 0.676E-02 -.233E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 0.234E-02 -.102E-03 0.294E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.110E-01 -.461E-02 -.157E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 0.234E-02 -.102E-03 0.294E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.110E-01 -.461E-02 -.157E-01 -.591E+01 -.164E+02 0.197E+03 -.874E+01 0.106E+02 -.232E+03 0.147E+02 0.586E+01 0.351E+02 0.307E-03 -.522E-02 -.426E-02 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 -.127E-02 0.717E-02 -.125E-01 -.591E+01 -.164E+02 0.197E+03 -.874E+01 0.106E+02 -.232E+03 0.147E+02 0.586E+01 0.351E+02 0.307E-03 -.522E-02 -.426E-02 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 -.127E-02 0.717E-02 -.125E-01 -.370E+02 0.400E+02 0.934E+02 0.726E+02 -.499E+02 -.737E+02 -.356E+02 0.990E+01 -.197E+02 -.868E-02 0.709E-02 -.112E-01 0.446E+02 -.547E+02 0.733E+03 -.674E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 -.508E-02 0.372E-02 -.539E-02 -.370E+02 0.400E+02 0.934E+02 0.726E+02 -.499E+02 -.737E+02 -.356E+02 0.990E+01 -.197E+02 -.868E-02 0.709E-02 -.112E-01 0.446E+02 -.547E+02 0.733E+03 -.674E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 -.508E-02 0.372E-02 -.539E-02 0.552E+02 -.294E+02 0.171E+03 -.760E+02 0.387E+02 -.141E+03 0.208E+02 -.928E+01 -.309E+02 -.529E-02 -.111E-01 -.848E-02 -.575E+02 -.954E+01 0.519E+03 0.438E+02 -.362E+01 -.493E+03 0.138E+02 0.132E+02 -.265E+02 0.828E-03 -.671E-02 -.122E-01 0.552E+02 -.294E+02 0.171E+03 -.760E+02 0.387E+02 -.141E+03 0.208E+02 -.928E+01 -.309E+02 -.529E-02 -.111E-01 -.848E-02 -.575E+02 -.954E+01 0.519E+03 0.438E+02 -.362E+01 -.493E+03 0.138E+02 0.132E+02 -.265E+02 0.828E-03 -.671E-02 -.122E-01 0.322E+01 -.708E+01 -.757E+03 -.210E+02 0.850E+01 0.785E+03 0.178E+02 -.140E+01 -.280E+02 -.562E-03 -.745E-02 -.423E-02 0.319E+02 0.722E+01 -.109E+04 -.525E+02 0.938E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.458E-02 0.602E-02 0.157E-02 0.322E+01 -.708E+01 -.757E+03 -.210E+02 0.850E+01 0.785E+03 0.178E+02 -.140E+01 -.280E+02 -.562E-03 -.745E-02 -.423E-02 0.319E+02 0.722E+01 -.109E+04 -.525E+02 0.938E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.458E-02 0.602E-02 0.157E-02 0.206E+01 0.520E+00 -.786E+03 0.145E+02 0.205E+01 0.813E+03 -.166E+02 -.255E+01 -.267E+02 0.113E-01 -.462E-02 0.459E-02 -.328E+02 0.963E+01 -.108E+04 0.550E+02 0.776E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 0.363E-02 -.249E-02 0.297E-02 0.206E+01 0.520E+00 -.786E+03 0.145E+02 0.205E+01 0.813E+03 -.166E+02 -.255E+01 -.267E+02 0.113E-01 -.462E-02 0.459E-02 -.328E+02 0.963E+01 -.108E+04 0.550E+02 0.776E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 0.363E-02 -.249E-02 0.297E-02 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.343E+02 0.107E+04 -.266E+02 -.348E+01 0.326E+02 0.922E-02 -.400E-02 0.115E-02 0.598E+01 -.908E+01 -.395E+03 -.465E+01 0.245E+02 0.419E+03 -.134E+01 -.154E+02 -.247E+02 0.943E-02 0.260E-02 0.265E-02 -.320E+02 -.309E+02 -.110E+04 0.586E+02 0.343E+02 0.107E+04 -.266E+02 -.348E+01 0.326E+02 0.922E-02 -.400E-02 0.115E-02 0.598E+01 -.908E+01 -.395E+03 -.465E+01 0.245E+02 0.419E+03 -.134E+01 -.154E+02 -.247E+02 0.943E-02 0.260E-02 0.265E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.297E+02 0.180E+01 -.635E+01 -.509E+01 -.150E-03 -.116E-03 -.117E-03 0.160E+01 0.121E+02 0.173E+03 0.136E+00 -.150E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.138E-03 0.160E-03 -.223E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.297E+02 0.180E+01 -.635E+01 -.509E+01 -.150E-03 -.116E-03 -.117E-03 0.160E+01 0.121E+02 0.173E+03 0.136E+00 -.150E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.138E-03 0.160E-03 -.223E-02 -.495E+02 0.308E+02 -.426E+01 0.556E+02 -.352E+02 0.758E+01 -.615E+01 0.443E+01 -.329E+01 -.225E-03 -.119E-03 -.384E-03 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 0.520E-03 -.102E-03 -.187E-02 -.495E+02 0.308E+02 -.426E+01 0.556E+02 -.352E+02 0.758E+01 -.615E+01 0.443E+01 -.329E+01 -.225E-03 -.119E-03 -.384E-03 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.224E+01 0.520E-03 -.102E-03 -.187E-02 0.562E+02 0.507E+02 0.579E+02 -.622E+02 -.557E+02 -.608E+02 0.600E+01 0.499E+01 0.295E+01 -.246E-03 0.600E-03 -.998E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.287E+00 -.358E-03 0.258E-03 -.163E-02 0.562E+02 0.507E+02 0.579E+02 -.622E+02 -.557E+02 -.608E+02 0.600E+01 0.499E+01 0.295E+01 -.246E-03 0.600E-03 -.998E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.287E+00 -.358E-03 0.258E-03 -.163E-02 0.256E+02 -.584E+02 0.220E+02 -.285E+02 0.657E+02 -.226E+02 0.291E+01 -.733E+01 0.571E+00 -.192E-03 0.993E-04 -.790E-03 -.921E+01 0.225E+02 0.190E+03 0.985E+01 -.280E+02 -.195E+03 -.621E+00 0.550E+01 0.475E+01 -.468E-03 -.144E-03 -.166E-02 0.256E+02 -.584E+02 0.220E+02 -.285E+02 0.657E+02 -.226E+02 0.291E+01 -.733E+01 0.571E+00 -.192E-03 0.993E-04 -.790E-03 -.921E+01 0.225E+02 0.190E+03 0.985E+01 -.280E+02 -.195E+03 -.621E+00 0.550E+01 0.475E+01 -.468E-03 -.144E-03 -.166E-02 -.683E+02 -.191E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.302E+01 0.581E-04 -.476E-03 -.137E-02 0.833E+00 -.257E+01 0.161E+03 -.417E+01 0.312E+01 -.166E+03 0.335E+01 -.539E+00 0.467E+01 0.132E-03 -.566E-03 -.157E-02 -.683E+02 -.191E+02 0.733E+02 0.756E+02 0.205E+02 -.763E+02 -.727E+01 -.138E+01 0.302E+01 0.581E-04 -.476E-03 -.137E-02 0.833E+00 -.257E+01 0.161E+03 -.417E+01 0.312E+01 -.166E+03 0.335E+01 -.539E+00 0.467E+01 0.132E-03 -.566E-03 -.157E-02 0.295E+02 0.263E+02 0.824E+02 -.316E+02 -.302E+02 -.862E+02 0.215E+01 0.381E+01 0.384E+01 0.166E-04 0.168E-03 -.863E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 0.993E-04 -.271E-03 -.180E-02 0.295E+02 0.263E+02 0.824E+02 -.316E+02 -.302E+02 -.862E+02 0.215E+01 0.381E+01 0.384E+01 0.166E-04 0.168E-03 -.863E-03 -.601E+02 -.339E+02 0.114E+03 0.670E+02 0.379E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 0.993E-04 -.271E-03 -.180E-02 0.263E+01 -.212E+02 -.409E+02 -.378E+01 0.255E+02 0.352E+02 0.116E+01 -.429E+01 0.565E+01 -.244E-03 -.677E-03 0.179E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.343E+00 0.721E+01 0.246E+01 0.626E-03 0.133E-03 0.277E-03 0.263E+01 -.212E+02 -.409E+02 -.378E+01 0.255E+02 0.352E+02 0.116E+01 -.429E+01 0.565E+01 -.244E-03 -.677E-03 0.179E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.701E+02 0.146E+03 0.343E+00 0.721E+01 0.246E+01 0.626E-03 0.133E-03 0.277E-03 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.303E-03 -.499E-03 0.507E-04 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.180E-04 0.109E-03 0.236E-03 -.492E+02 0.135E+02 -.104E+03 0.554E+02 -.175E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.303E-03 -.499E-03 0.507E-04 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.180E-04 0.109E-03 0.236E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.154E+01 0.215E-03 -.542E-03 0.395E-03 0.526E+02 -.179E+02 -.147E+03 -.591E+02 0.203E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 -.276E-03 0.936E-04 0.109E-03 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.195E+02 0.104E+03 0.597E+01 0.399E+01 0.154E+01 0.215E-03 -.542E-03 0.395E-03 0.526E+02 -.179E+02 -.147E+03 -.591E+02 0.203E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 -.276E-03 0.936E-04 0.109E-03 -.318E+01 -.140E+02 -.485E+02 0.429E+01 0.179E+02 0.433E+02 -.113E+01 -.381E+01 0.522E+01 0.904E-03 0.768E-04 0.298E-03 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.744E-01 0.747E+01 0.212E+01 0.455E-04 0.111E-04 0.664E-03 -.318E+01 -.140E+02 -.485E+02 0.429E+01 0.179E+02 0.433E+02 -.113E+01 -.381E+01 0.522E+01 0.904E-03 0.768E-04 0.298E-03 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.744E-01 0.747E+01 0.212E+01 0.455E-04 0.111E-04 0.664E-03 0.582E+02 -.568E+02 -.208E+03 -.641E+02 0.625E+02 0.210E+03 0.592E+01 -.568E+01 -.196E+01 0.382E-03 -.334E-03 0.395E-03 0.388E+02 0.107E+02 -.365E+01 -.454E+02 -.122E+02 -.424E+00 0.665E+01 0.158E+01 0.404E+01 0.154E-03 0.758E-04 0.105E-03 0.582E+02 -.568E+02 -.208E+03 -.641E+02 0.625E+02 0.210E+03 0.592E+01 -.568E+01 -.196E+01 0.382E-03 -.334E-03 0.395E-03 0.388E+02 0.107E+02 -.365E+01 -.454E+02 -.122E+02 -.424E+00 0.665E+01 0.158E+01 0.404E+01 0.154E-03 0.758E-04 0.105E-03 -.730E+01 0.530E+02 -.246E+03 0.802E+01 -.587E+02 0.253E+03 -.734E+00 0.573E+01 -.618E+01 0.989E-03 -.233E-03 -.467E-05 -.331E+02 0.223E+02 -.615E+01 0.394E+02 -.251E+02 0.226E+01 -.632E+01 0.272E+01 0.386E+01 0.361E-03 0.397E-03 0.577E-03 -.730E+01 0.530E+02 -.246E+03 0.802E+01 -.587E+02 0.253E+03 -.734E+00 0.573E+01 -.618E+01 0.989E-03 -.233E-03 -.467E-05 -.331E+02 0.223E+02 -.615E+01 0.394E+02 -.251E+02 0.226E+01 -.632E+01 0.272E+01 0.386E+01 0.361E-03 0.397E-03 0.577E-03 ----------------------------------------------------------------------------------------------- 0.698E-01 0.354E+02 0.151E+03 0.107E-12 0.945E-12 0.582E-12 -.642E-01 -.353E+02 -.150E+03 -.139E-01 -.324E-01 -.237E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20852 -0.12982 15.13931 -0.002031 0.001915 0.002834 3.39671 4.82048 15.13931 -0.002031 0.001915 0.002834 6.93904 9.13837 21.22280 0.000992 0.006569 0.002476 3.33380 4.18807 21.22280 0.000992 0.006569 0.002476 3.24084 8.19523 19.00813 -0.006404 -0.010039 -0.012656 3.83376 1.51232 12.62695 -0.014785 0.021448 0.011119 6.84608 3.24493 19.00813 -0.006404 -0.010039 -0.012656 0.22852 6.46262 12.62695 -0.014785 0.021448 0.011119 0.88071 2.45674 18.78715 -0.011653 0.011268 0.007233 6.34118 7.40037 12.30791 0.003841 -0.010759 -0.001786 4.48594 7.40704 18.78715 -0.011653 0.011268 0.007233 2.73595 2.45008 12.30791 0.003841 -0.010759 -0.001786 3.32080 8.74109 20.48038 0.009058 0.000877 0.003211 3.91690 0.35531 11.77106 0.004246 -0.007496 0.003556 6.92604 3.79080 20.48038 0.009058 0.000877 0.003211 0.31167 5.30560 11.77106 0.004246 -0.007496 0.003556 3.11033 9.34273 18.13940 0.013104 -0.000475 0.011780 3.58817 0.99404 14.09825 0.003236 -0.007701 -0.007244 6.71557 4.39243 18.13940 0.013104 -0.000475 0.011780 -0.01707 5.94434 14.09825 0.003236 -0.007701 -0.007244 2.07728 7.27868 18.94960 -0.004159 -0.008247 0.002527 5.13516 2.27923 12.70337 0.019795 -0.000323 0.004196 5.68251 2.32838 18.94960 -0.004159 -0.008247 0.002527 1.52992 7.22952 12.70337 0.019795 -0.000323 0.004196 1.13546 0.61381 16.57136 -0.001398 0.006605 0.004814 5.44022 8.79004 14.21015 0.006403 -0.009236 -0.000887 4.74069 5.56411 16.57136 -0.001398 0.006605 0.004814 1.83499 3.83975 14.21015 0.006403 -0.009236 -0.000887 1.85763 5.15137 16.63813 0.001658 0.014188 0.003497 4.90732 4.59974 13.88647 0.012345 0.016275 0.004565 5.46287 0.20107 16.63813 0.001658 0.014188 0.003497 1.30208 9.55003 13.88647 0.012345 0.016275 0.004565 0.53964 7.70972 15.88515 0.011123 0.007139 -0.004169 6.71936 1.88385 14.64525 -0.014349 -0.002777 0.003446 4.14487 2.75942 15.88515 0.011123 0.007139 -0.004169 3.11412 6.83414 14.64525 -0.014349 -0.002777 0.003446 1.26391 0.58802 20.65403 0.002709 0.006706 0.002283 1.24159 7.88270 21.99216 0.006486 0.010496 0.002481 4.86915 5.53832 20.65403 0.002709 0.006706 0.002283 4.84682 2.93240 21.99216 0.006486 0.010496 0.002481 1.75848 5.50382 20.76847 -0.003918 0.000674 0.000406 1.83574 2.91491 21.98355 -0.019267 0.015273 -0.008748 5.36372 0.55353 20.76847 -0.003918 0.000674 0.000406 5.44097 7.86520 21.98355 -0.019267 0.015273 -0.008748 3.42849 5.11897 23.15230 -0.007795 0.007081 -0.005741 3.30176 3.38375 19.39339 -0.006915 -0.001857 -0.002622 7.03373 0.16867 23.15230 -0.007795 0.007081 -0.005741 6.90699 8.33404 19.39339 -0.006915 -0.001857 -0.002622 0.93781 1.34571 17.18251 0.000139 -0.004389 -0.005127 5.77151 8.25598 13.37430 0.002761 -0.002998 0.000119 4.54305 6.29600 17.18251 0.000139 -0.004389 -0.005127 2.16628 3.30568 13.37430 0.002761 -0.002998 0.000119 1.85982 0.10203 16.98049 0.000161 0.000219 0.004521 4.75476 9.44352 13.91285 0.000933 -0.000186 -0.001472 5.46506 5.05232 16.98049 0.000161 0.000219 0.004521 1.14953 4.49322 13.91285 0.000933 -0.000186 -0.001472 1.14408 4.58322 16.29113 0.000873 -0.004067 -0.002320 5.75835 5.12745 13.91901 0.000638 -0.000847 0.002410 4.74932 9.53351 16.29113 0.000873 -0.004067 -0.002320 2.15311 0.17715 13.91901 0.000638 -0.000847 0.002410 1.47820 6.06078 16.55577 0.012830 -0.018446 0.001817 5.00669 3.83811 13.24346 0.001515 -0.012232 -0.010932 5.08344 1.11048 16.55577 0.012830 -0.018446 0.001817 1.40146 8.78841 13.24346 0.001515 -0.012232 -0.010932 1.43612 7.87476 15.50849 -0.005031 -0.004152 0.004649 6.11642 1.99281 13.80327 0.004056 -0.001780 0.002827 5.04136 2.92446 15.50849 -0.005031 -0.004152 0.004649 2.51119 6.94310 13.80327 0.004056 -0.001780 0.002827 0.18551 7.02758 15.17915 0.000075 0.001437 -0.001309 0.33983 2.36585 14.43707 0.012753 0.005564 -0.001583 3.79075 2.07728 15.17915 0.000075 0.001437 -0.001309 3.94506 7.31615 14.43707 0.012753 0.005564 -0.001583 1.10999 1.18522 19.85833 -0.006176 -0.011017 -0.002985 1.20502 6.94647 21.65945 0.001788 -0.010375 -0.006796 4.71522 6.13551 19.85833 -0.006176 -0.011017 -0.002985 4.81026 1.99617 21.65945 0.001788 -0.010375 -0.006796 2.08634 0.06110 20.45660 -0.009811 -0.000543 -0.000291 2.08363 8.19798 21.55655 -0.009534 -0.003323 0.005647 5.69157 5.01139 20.45660 -0.009811 -0.000543 -0.000291 5.68887 3.24768 21.55655 -0.009534 -0.003323 0.005647 0.94848 4.96004 20.54821 0.001438 -0.000893 -0.001127 0.98711 3.21597 21.56231 0.009347 -0.004658 0.003688 4.55372 0.00974 20.54821 0.001438 -0.000893 -0.001127 4.59234 8.16626 21.56231 0.009347 -0.004658 0.003688 1.92528 6.10155 19.95730 0.001876 0.000237 -0.009938 1.84106 1.96540 21.69912 -0.003582 -0.009841 -0.001441 5.53051 1.15125 19.95730 0.001876 0.000237 -0.009938 5.44629 6.91569 21.69912 -0.003582 -0.009841 -0.001441 2.73735 5.75701 23.39968 -0.004160 0.010886 -0.002663 2.47992 3.17910 18.88828 0.003249 -0.001027 -0.002946 6.34259 0.80671 23.39968 -0.004160 0.010886 -0.002663 6.08516 8.12939 18.88828 0.003249 -0.001027 -0.002946 -0.11617 -0.47816 23.87607 -0.014482 0.001772 0.000191 0.48317 7.98863 18.90638 -0.003980 0.003058 -0.001511 3.48906 4.47213 23.87607 -0.014482 0.001772 0.000191 4.08841 3.03834 18.90638 -0.003980 0.003058 -0.001511 ----------------------------------------------------------------------------------- total drift: -0.008270 0.001256 -0.010551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7876112209 eV energy without entropy= -504.7876112202 energy(sigma->0) = -504.78761122 d Force = 0.2847115E-03[ 0.217E-03, 0.352E-03] d Energy = 0.2862594E-03-0.155E-05 d Force =-0.1090653E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1090653E+01 0.673E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000286 1 .order -0.000285 -0.000352 -0.000217 (g-gl).g = 0.112E-02 g.g = 0.103E-02 gl.gl = 0.131E-02 g(Force) = 0.103E-02 g(Stress)= 0.000E+00 ortho =-0.156E-04 gamma = 0.85527 trial = 0.34521 opt step = 0.89890 (harmonic = 0.89890) maximal distance =0.00250811 next E = -504.787784 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2121922E-03 (-0.1007816E-01) number of electron 320.0000005 magnetization augmentation part 24.2900364 magnetization free energy = -0.499470922706E+03 energy without entropy= -0.499470922706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1762845E-03 (-0.2200828E-03) number of electron 320.0000005 magnetization augmentation part 24.2909773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 1.1311 free energy = -0.499471098991E+03 energy without entropy= -0.499471098990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1878935E-04 (-0.6505136E-05) number of electron 320.0000005 magnetization augmentation part 24.2905808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 1.0200 1.9206 free energy = -0.499471080201E+03 energy without entropy= -0.499471080201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2967750E-05 (-0.3923247E-05) number of electron 320.0000005 magnetization augmentation part 24.2905808 magnetization free energy = -0.499471077234E+03 energy without entropy= -0.499471077233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6409 2 -41.6409 3 -44.6121 4 -44.6121 5-100.0776 6 -96.0345 7-100.0776 8 -96.0345 9 -79.8428 10 -75.6974 11 -79.8428 12 -75.6974 13 -80.1815 14 -75.3090 15 -80.1815 16 -75.3090 17 -79.4074 18 -76.1707 19 -79.4074 20 -76.1707 21 -79.7609 22 -75.9386 23 -79.7609 24 -75.9386 25 -78.5496 26 -77.0891 27 -78.5496 28 -77.0891 29 -78.4214 30 -76.6538 31 -78.4214 32 -76.6538 33 -77.5480 34 -77.2946 35 -77.5480 36 -77.2946 37 -80.7458 38 -80.7378 39 -80.7458 40 -80.7378 41 -80.7094 42 -80.5668 43 -80.7094 44 -80.5668 45 -81.6538 46 -79.8959 47 -81.6538 48 -79.8959 49 -42.4868 50 -39.3731 51 -42.4868 52 -39.3731 53 -42.3196 54 -40.5192 55 -42.3196 56 -40.5192 57 -42.2863 58 -39.8392 59 -42.2863 60 -39.8392 61 -41.8783 62 -39.7751 63 -41.8783 64 -39.7751 65 -41.3710 66 -39.7091 67 -41.3710 68 -39.7091 69 -40.0091 70 -41.0241 71 -40.0091 72 -41.0241 73 -43.7405 74 -44.1882 75 -43.7405 76 -44.1882 77 -44.1094 78 -44.1228 79 -44.1094 80 -44.1228 81 -44.0362 82 -44.0940 83 -44.0362 84 -44.0940 85 -43.4598 86 -44.0419 87 -43.4598 88 -44.0419 89 -45.5068 90 -43.2855 91 -45.5068 92 -43.2855 93 -45.4802 94 -43.2363 95 -45.4802 96 -43.2363 E-fermi : -1.7158 XC(G=0): -4.2215 alpha+bet : -3.1374 Fermi energy: -1.7157620053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5231 2.00000 2 -28.5050 2.00000 3 -26.3570 2.00000 4 -26.3477 2.00000 5 -25.7217 2.00000 6 -25.6261 2.00000 7 -25.5195 2.00000 8 -25.4400 2.00000 9 -25.4183 2.00000 10 -25.1871 2.00000 11 -25.0639 2.00000 12 -25.0177 2.00000 13 -24.6160 2.00000 14 -24.6083 2.00000 15 -24.4361 2.00000 16 -24.4140 2.00000 17 -24.3822 2.00000 18 -24.3622 2.00000 19 -24.3224 2.00000 20 -24.3106 2.00000 21 -24.1463 2.00000 22 -24.0424 2.00000 23 -23.3124 2.00000 24 -23.2879 2.00000 25 -23.1453 2.00000 26 -23.1434 2.00000 27 -22.1666 2.00000 28 -22.1659 2.00000 29 -21.8323 2.00000 30 -21.8245 2.00000 31 -21.6242 2.00000 32 -21.5412 2.00000 33 -21.3130 2.00000 34 -21.2034 2.00000 35 -20.3787 2.00000 36 -20.3219 2.00000 37 -20.2889 2.00000 38 -20.2575 2.00000 39 -20.0989 2.00000 40 -20.0214 2.00000 41 -14.8402 2.00000 42 -14.4444 2.00000 43 -14.2180 2.00000 44 -14.1953 2.00000 45 -13.8587 2.00000 46 -13.7330 2.00000 47 -13.4663 2.00000 48 -13.1356 2.00000 49 -12.9635 2.00000 50 -12.8389 2.00000 51 -12.8291 2.00000 52 -12.8078 2.00000 53 -12.6014 2.00000 54 -12.5689 2.00000 55 -12.0637 2.00000 56 -11.8548 2.00000 57 -11.7710 2.00000 58 -11.6343 2.00000 59 -11.5801 2.00000 60 -11.3360 2.00000 61 -11.3056 2.00000 62 -11.2207 2.00000 63 -11.0306 2.00000 64 -10.8506 2.00000 65 -10.8169 2.00000 66 -10.7182 2.00000 67 -10.6946 2.00000 68 -10.6931 2.00000 69 -10.5851 2.00000 70 -10.4743 2.00000 71 -10.4009 2.00000 72 -10.2337 2.00000 73 -10.1648 2.00000 74 -10.0530 2.00000 75 -10.0306 2.00000 76 -10.0178 2.00000 77 -9.9746 2.00000 78 -9.7747 2.00000 79 -9.7543 2.00000 80 -9.7465 2.00000 81 -9.7361 2.00000 82 -9.6123 2.00000 83 -9.6062 2.00000 84 -9.4872 2.00000 85 -9.1749 2.00000 86 -8.8775 2.00000 87 -8.7238 2.00000 88 -8.6874 2.00000 89 -8.5059 2.00000 90 -8.4870 2.00000 91 -8.4794 2.00000 92 -8.3567 2.00000 93 -8.3537 2.00000 94 -8.3180 2.00000 95 -8.2097 2.00000 96 -8.1595 2.00000 97 -8.0887 2.00000 98 -8.0847 2.00000 99 -7.9679 2.00000 100 -7.9669 2.00000 101 -7.9045 2.00000 102 -7.9020 2.00000 103 -7.8899 2.00000 104 -7.8396 2.00000 105 -7.8148 2.00000 106 -7.8116 2.00000 107 -7.7467 2.00000 108 -7.7373 2.00000 109 -7.7203 2.00000 110 -7.5229 2.00000 111 -7.5107 2.00000 112 -7.4753 2.00000 113 -7.4523 2.00000 114 -7.3164 2.00000 115 -7.1394 2.00000 116 -6.9379 2.00000 117 -6.8023 2.00000 118 -6.7795 2.00000 119 -6.7650 2.00000 120 -6.7207 2.00000 121 -6.7090 2.00000 122 -6.6763 2.00000 123 -6.4930 2.00000 124 -6.4894 2.00000 125 -6.3355 2.00000 126 -6.3218 2.00000 127 -6.2307 2.00000 128 -6.2275 2.00000 129 -6.1792 2.00000 130 -6.0529 2.00000 131 -6.0350 2.00000 132 -5.9743 2.00000 133 -5.3843 2.00000 134 -5.3185 2.00000 135 -5.3180 2.00000 136 -5.2037 2.00000 137 -5.0369 2.00000 138 -4.9743 2.00000 139 -4.8506 2.00000 140 -4.7651 2.00000 141 -4.5087 2.00000 142 -4.4837 2.00000 143 -4.4272 2.00000 144 -4.2851 2.00000 145 -4.2676 2.00000 146 -4.1532 2.00000 147 -3.9332 2.00000 148 -3.9086 2.00000 149 -3.8077 2.00000 150 -3.8003 2.00000 151 -3.7009 2.00000 152 -3.6794 2.00000 153 -3.5675 2.00000 154 -3.4321 2.00000 155 -2.4660 2.00000 156 -2.4035 2.00000 157 -2.2565 2.00000 158 -2.1527 2.00000 159 -1.9511 2.00000 160 -1.9253 2.00000 161 -1.5089 0.00000 162 -0.2915 0.00000 163 -0.0015 0.00000 164 0.3609 0.00000 165 1.0322 0.00000 166 1.2534 0.00000 167 1.5104 0.00000 168 1.8446 0.00000 169 1.9643 0.00000 170 1.9780 0.00000 171 1.9938 0.00000 172 2.2478 0.00000 173 2.4578 0.00000 174 2.5038 0.00000 175 2.6919 0.00000 176 2.7702 0.00000 177 2.8704 0.00000 178 2.9578 0.00000 179 2.9893 0.00000 180 3.0149 0.00000 181 3.0172 0.00000 182 3.1750 0.00000 183 3.2003 0.00000 184 3.2871 0.00000 185 3.3852 0.00000 186 3.4790 0.00000 187 3.5618 0.00000 188 3.7561 0.00000 189 3.7670 0.00000 190 3.7946 0.00000 191 3.8100 0.00000 192 3.9444 0.00000 193 4.1282 0.00000 194 4.1391 0.00000 195 4.1569 0.00000 196 4.2140 0.00000 197 4.2849 0.00000 198 4.4813 0.00000 199 4.5305 0.00000 200 4.6173 0.00000 201 4.7236 0.00000 202 4.9786 0.00000 203 4.9814 0.00000 204 5.0501 0.00000 205 5.1736 0.00000 206 5.2392 0.00000 207 5.2934 0.00000 208 5.2938 0.00000 209 5.3436 0.00000 210 5.3572 0.00000 211 5.4788 0.00000 212 5.5041 0.00000 213 5.5670 0.00000 214 5.5875 0.00000 215 5.6559 0.00000 216 5.6657 0.00000 217 5.7500 0.00000 218 5.7988 0.00000 219 5.8052 0.00000 220 5.8748 0.00000 221 5.8899 0.00000 222 5.9656 0.00000 223 5.9896 0.00000 224 6.0706 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5164 2.00000 2 -28.5074 2.00000 3 -26.3543 2.00000 4 -26.3496 2.00000 5 -25.7030 2.00000 6 -25.6573 2.00000 7 -25.4967 2.00000 8 -25.4586 2.00000 9 -25.3711 2.00000 10 -25.2561 2.00000 11 -25.0570 2.00000 12 -25.0349 2.00000 13 -24.6716 2.00000 14 -24.6590 2.00000 15 -24.4302 2.00000 16 -24.4274 2.00000 17 -24.4188 2.00000 18 -24.4136 2.00000 19 -24.2124 2.00000 20 -24.1801 2.00000 21 -24.1231 2.00000 22 -24.0453 2.00000 23 -23.3075 2.00000 24 -23.2952 2.00000 25 -23.1448 2.00000 26 -23.1439 2.00000 27 -22.1634 2.00000 28 -22.1627 2.00000 29 -21.8605 2.00000 30 -21.8596 2.00000 31 -21.5795 2.00000 32 -21.5376 2.00000 33 -21.2772 2.00000 34 -21.2255 2.00000 35 -20.3595 2.00000 36 -20.3264 2.00000 37 -20.2953 2.00000 38 -20.2840 2.00000 39 -20.0733 2.00000 40 -20.0348 2.00000 41 -14.8131 2.00000 42 -14.6365 2.00000 43 -14.2127 2.00000 44 -14.2008 2.00000 45 -13.8638 2.00000 46 -13.7853 2.00000 47 -13.3241 2.00000 48 -13.2639 2.00000 49 -13.0827 2.00000 50 -13.0234 2.00000 51 -12.7802 2.00000 52 -12.7523 2.00000 53 -12.5741 2.00000 54 -12.5079 2.00000 55 -11.9782 2.00000 56 -11.9274 2.00000 57 -11.5972 2.00000 58 -11.5230 2.00000 59 -11.4870 2.00000 60 -11.2836 2.00000 61 -11.2556 2.00000 62 -11.2295 2.00000 63 -10.9782 2.00000 64 -10.8657 2.00000 65 -10.8190 2.00000 66 -10.7738 2.00000 67 -10.7288 2.00000 68 -10.6399 2.00000 69 -10.5712 2.00000 70 -10.4827 2.00000 71 -10.2908 2.00000 72 -10.2164 2.00000 73 -10.1044 2.00000 74 -10.0735 2.00000 75 -10.0350 2.00000 76 -9.9941 2.00000 77 -9.9679 2.00000 78 -9.9642 2.00000 79 -9.7689 2.00000 80 -9.7543 2.00000 81 -9.6886 2.00000 82 -9.5834 2.00000 83 -9.5586 2.00000 84 -9.4602 2.00000 85 -9.1261 2.00000 86 -8.8842 2.00000 87 -8.8092 2.00000 88 -8.7092 2.00000 89 -8.5713 2.00000 90 -8.5442 2.00000 91 -8.3928 2.00000 92 -8.3632 2.00000 93 -8.3155 2.00000 94 -8.2829 2.00000 95 -8.2058 2.00000 96 -8.1263 2.00000 97 -8.0973 2.00000 98 -8.0887 2.00000 99 -8.0533 2.00000 100 -8.0305 2.00000 101 -8.0075 2.00000 102 -7.9698 2.00000 103 -7.9324 2.00000 104 -7.8260 2.00000 105 -7.8096 2.00000 106 -7.7563 2.00000 107 -7.7426 2.00000 108 -7.7011 2.00000 109 -7.6507 2.00000 110 -7.5368 2.00000 111 -7.4971 2.00000 112 -7.4911 2.00000 113 -7.4516 2.00000 114 -7.4440 2.00000 115 -7.0740 2.00000 116 -7.0292 2.00000 117 -6.8279 2.00000 118 -6.8167 2.00000 119 -6.7326 2.00000 120 -6.7135 2.00000 121 -6.6856 2.00000 122 -6.6392 2.00000 123 -6.4203 2.00000 124 -6.4090 2.00000 125 -6.3437 2.00000 126 -6.3308 2.00000 127 -6.2843 2.00000 128 -6.2022 2.00000 129 -6.1779 2.00000 130 -6.1625 2.00000 131 -6.0885 2.00000 132 -6.0653 2.00000 133 -5.3928 2.00000 134 -5.3617 2.00000 135 -5.3008 2.00000 136 -5.2151 2.00000 137 -5.0120 2.00000 138 -4.9760 2.00000 139 -4.8331 2.00000 140 -4.7981 2.00000 141 -4.5012 2.00000 142 -4.5008 2.00000 143 -4.3675 2.00000 144 -4.3119 2.00000 145 -4.2731 2.00000 146 -4.2289 2.00000 147 -3.9461 2.00000 148 -3.9394 2.00000 149 -3.7850 2.00000 150 -3.7721 2.00000 151 -3.7021 2.00000 152 -3.7008 2.00000 153 -3.5228 2.00000 154 -3.4557 2.00000 155 -2.4368 2.00000 156 -2.4071 2.00000 157 -2.2269 2.00000 158 -2.1756 2.00000 159 -1.9518 2.00000 160 -1.9396 2.00000 161 -1.1612 0.00000 162 -0.4492 0.00000 163 0.3436 0.00000 164 0.4519 0.00000 165 0.7443 0.00000 166 1.1720 0.00000 167 1.5009 0.00000 168 1.6353 0.00000 169 1.8103 0.00000 170 1.8577 0.00000 171 2.1884 0.00000 172 2.3509 0.00000 173 2.4712 0.00000 174 2.4840 0.00000 175 2.5935 0.00000 176 2.7361 0.00000 177 2.7829 0.00000 178 2.9191 0.00000 179 3.0793 0.00000 180 3.0910 0.00000 181 3.1331 0.00000 182 3.1624 0.00000 183 3.3057 0.00000 184 3.3819 0.00000 185 3.3866 0.00000 186 3.4926 0.00000 187 3.5347 0.00000 188 3.6856 0.00000 189 3.7882 0.00000 190 3.8385 0.00000 191 3.9081 0.00000 192 4.0482 0.00000 193 4.1994 0.00000 194 4.2536 0.00000 195 4.3152 0.00000 196 4.3727 0.00000 197 4.4547 0.00000 198 4.5263 0.00000 199 4.6329 0.00000 200 4.6440 0.00000 201 4.8133 0.00000 202 4.8210 0.00000 203 4.8864 0.00000 204 4.9969 0.00000 205 5.0262 0.00000 206 5.1262 0.00000 207 5.1635 0.00000 208 5.2261 0.00000 209 5.3038 0.00000 210 5.4104 0.00000 211 5.4317 0.00000 212 5.5016 0.00000 213 5.5483 0.00000 214 5.5638 0.00000 215 5.6631 0.00000 216 5.6863 0.00000 217 5.7560 0.00000 218 5.7949 0.00000 219 5.8068 0.00000 220 5.8562 0.00000 221 5.9080 0.00000 222 5.9350 0.00000 223 6.0261 0.00000 224 6.0416 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5141 2.00000 2 -28.5141 2.00000 3 -26.3523 2.00000 4 -26.3523 2.00000 5 -25.6686 2.00000 6 -25.6686 2.00000 7 -25.5379 2.00000 8 -25.5379 2.00000 9 -25.2184 2.00000 10 -25.2184 2.00000 11 -25.0776 2.00000 12 -25.0776 2.00000 13 -24.6105 2.00000 14 -24.6105 2.00000 15 -24.4252 2.00000 16 -24.4252 2.00000 17 -24.3716 2.00000 18 -24.3716 2.00000 19 -24.3175 2.00000 20 -24.3175 2.00000 21 -24.0898 2.00000 22 -24.0898 2.00000 23 -23.3006 2.00000 24 -23.3006 2.00000 25 -23.1445 2.00000 26 -23.1445 2.00000 27 -22.1663 2.00000 28 -22.1663 2.00000 29 -21.8297 2.00000 30 -21.8297 2.00000 31 -21.5805 2.00000 32 -21.5805 2.00000 33 -21.2624 2.00000 34 -21.2624 2.00000 35 -20.3463 2.00000 36 -20.3463 2.00000 37 -20.2727 2.00000 38 -20.2727 2.00000 39 -20.0610 2.00000 40 -20.0610 2.00000 41 -14.6944 2.00000 42 -14.6944 2.00000 43 -14.2069 2.00000 44 -14.2069 2.00000 45 -13.6248 2.00000 46 -13.6248 2.00000 47 -13.4328 2.00000 48 -13.4328 2.00000 49 -12.9096 2.00000 50 -12.9096 2.00000 51 -12.8133 2.00000 52 -12.8133 2.00000 53 -12.6263 2.00000 54 -12.6263 2.00000 55 -11.9102 2.00000 56 -11.9102 2.00000 57 -11.6450 2.00000 58 -11.6450 2.00000 59 -11.4838 2.00000 60 -11.4838 2.00000 61 -11.2880 2.00000 62 -11.2880 2.00000 63 -10.9175 2.00000 64 -10.9175 2.00000 65 -10.7711 2.00000 66 -10.7711 2.00000 67 -10.7481 2.00000 68 -10.7481 2.00000 69 -10.5685 2.00000 70 -10.5685 2.00000 71 -10.2918 2.00000 72 -10.2918 2.00000 73 -10.0844 2.00000 74 -10.0844 2.00000 75 -10.0222 2.00000 76 -10.0222 2.00000 77 -9.8336 2.00000 78 -9.8336 2.00000 79 -9.7294 2.00000 80 -9.7294 2.00000 81 -9.6997 2.00000 82 -9.6997 2.00000 83 -9.5764 2.00000 84 -9.5764 2.00000 85 -8.9952 2.00000 86 -8.9952 2.00000 87 -8.6998 2.00000 88 -8.6998 2.00000 89 -8.5110 2.00000 90 -8.5110 2.00000 91 -8.4471 2.00000 92 -8.4471 2.00000 93 -8.3282 2.00000 94 -8.3282 2.00000 95 -8.1511 2.00000 96 -8.1511 2.00000 97 -8.0899 2.00000 98 -8.0899 2.00000 99 -8.0129 2.00000 100 -8.0129 2.00000 101 -7.9465 2.00000 102 -7.9465 2.00000 103 -7.8450 2.00000 104 -7.8450 2.00000 105 -7.7555 2.00000 106 -7.7555 2.00000 107 -7.7282 2.00000 108 -7.7282 2.00000 109 -7.5691 2.00000 110 -7.5691 2.00000 111 -7.4821 2.00000 112 -7.4821 2.00000 113 -7.4471 2.00000 114 -7.4471 2.00000 115 -7.0863 2.00000 116 -7.0863 2.00000 117 -6.8738 2.00000 118 -6.8738 2.00000 119 -6.7076 2.00000 120 -6.7076 2.00000 121 -6.6794 2.00000 122 -6.6794 2.00000 123 -6.4428 2.00000 124 -6.4428 2.00000 125 -6.3065 2.00000 126 -6.3065 2.00000 127 -6.2071 2.00000 128 -6.2071 2.00000 129 -6.1549 2.00000 130 -6.1549 2.00000 131 -6.0108 2.00000 132 -6.0108 2.00000 133 -5.3298 2.00000 134 -5.3298 2.00000 135 -5.2521 2.00000 136 -5.2521 2.00000 137 -5.0198 2.00000 138 -5.0198 2.00000 139 -4.8009 2.00000 140 -4.8009 2.00000 141 -4.4852 2.00000 142 -4.4852 2.00000 143 -4.3304 2.00000 144 -4.3304 2.00000 145 -4.2602 2.00000 146 -4.2602 2.00000 147 -3.9364 2.00000 148 -3.9364 2.00000 149 -3.7732 2.00000 150 -3.7732 2.00000 151 -3.7198 2.00000 152 -3.7198 2.00000 153 -3.4924 2.00000 154 -3.4924 2.00000 155 -2.4264 2.00000 156 -2.4264 2.00000 157 -2.2042 2.00000 158 -2.2042 2.00000 159 -1.9439 2.00000 160 -1.9439 2.00000 161 -1.0857 0.00000 162 -1.0857 0.00000 163 0.4082 0.00000 164 0.4082 0.00000 165 1.2312 0.00000 166 1.2312 0.00000 167 1.5757 0.00000 168 1.5757 0.00000 169 1.9040 0.00000 170 1.9040 0.00000 171 2.1654 0.00000 172 2.1654 0.00000 173 2.4827 0.00000 174 2.4827 0.00000 175 2.6583 0.00000 176 2.6583 0.00000 177 2.9065 0.00000 178 2.9065 0.00000 179 3.0177 0.00000 180 3.0177 0.00000 181 3.1141 0.00000 182 3.1141 0.00000 183 3.2383 0.00000 184 3.2383 0.00000 185 3.4257 0.00000 186 3.4257 0.00000 187 3.5987 0.00000 188 3.5987 0.00000 189 3.7431 0.00000 190 3.7431 0.00000 191 3.9327 0.00000 192 3.9327 0.00000 193 4.2886 0.00000 194 4.2886 0.00000 195 4.4065 0.00000 196 4.4065 0.00000 197 4.5068 0.00000 198 4.5068 0.00000 199 4.6171 0.00000 200 4.6171 0.00000 201 4.7817 0.00000 202 4.7817 0.00000 203 4.9445 0.00000 204 4.9445 0.00000 205 5.0183 0.00000 206 5.0183 0.00000 207 5.2036 0.00000 208 5.2036 0.00000 209 5.2302 0.00000 210 5.2302 0.00000 211 5.4549 0.00000 212 5.4549 0.00000 213 5.5382 0.00000 214 5.5382 0.00000 215 5.6263 0.00000 216 5.6263 0.00000 217 5.7084 0.00000 218 5.7084 0.00000 219 5.8443 0.00000 220 5.8443 0.00000 221 5.9279 0.00000 222 5.9279 0.00000 223 5.9851 0.00000 224 5.9851 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5121 2.00000 2 -28.5118 2.00000 3 -26.3530 2.00000 4 -26.3507 2.00000 5 -25.6625 2.00000 6 -25.6502 2.00000 7 -25.5613 2.00000 8 -25.5535 2.00000 9 -25.2161 2.00000 10 -25.1953 2.00000 11 -25.0999 2.00000 12 -25.0905 2.00000 13 -24.6767 2.00000 14 -24.6725 2.00000 15 -24.4252 2.00000 16 -24.4249 2.00000 17 -24.4226 2.00000 18 -24.4122 2.00000 19 -24.1995 2.00000 20 -24.1975 2.00000 21 -24.0791 2.00000 22 -24.0767 2.00000 23 -23.3083 2.00000 24 -23.2939 2.00000 25 -23.1459 2.00000 26 -23.1437 2.00000 27 -22.1650 2.00000 28 -22.1613 2.00000 29 -21.8683 2.00000 30 -21.8569 2.00000 31 -21.5678 2.00000 32 -21.5360 2.00000 33 -21.2821 2.00000 34 -21.2286 2.00000 35 -20.3596 2.00000 36 -20.3303 2.00000 37 -20.2896 2.00000 38 -20.2858 2.00000 39 -20.0787 2.00000 40 -20.0291 2.00000 41 -14.7660 2.00000 42 -14.7193 2.00000 43 -14.2152 2.00000 44 -14.1985 2.00000 45 -13.7398 2.00000 46 -13.7208 2.00000 47 -13.4076 2.00000 48 -13.3590 2.00000 49 -13.0823 2.00000 50 -13.0432 2.00000 51 -12.8094 2.00000 52 -12.7437 2.00000 53 -12.5505 2.00000 54 -12.5462 2.00000 55 -11.8611 2.00000 56 -11.7738 2.00000 57 -11.6830 2.00000 58 -11.6540 2.00000 59 -11.4459 2.00000 60 -11.3237 2.00000 61 -11.2993 2.00000 62 -11.1404 2.00000 63 -10.9719 2.00000 64 -10.8865 2.00000 65 -10.8095 2.00000 66 -10.8009 2.00000 67 -10.7474 2.00000 68 -10.6589 2.00000 69 -10.6012 2.00000 70 -10.4399 2.00000 71 -10.2408 2.00000 72 -10.2187 2.00000 73 -10.0795 2.00000 74 -10.0763 2.00000 75 -10.0336 2.00000 76 -9.9878 2.00000 77 -9.9756 2.00000 78 -9.9388 2.00000 79 -9.7323 2.00000 80 -9.6832 2.00000 81 -9.6824 2.00000 82 -9.6757 2.00000 83 -9.5522 2.00000 84 -9.5347 2.00000 85 -9.0747 2.00000 86 -9.0243 2.00000 87 -8.7508 2.00000 88 -8.7384 2.00000 89 -8.6172 2.00000 90 -8.5546 2.00000 91 -8.3952 2.00000 92 -8.3697 2.00000 93 -8.2893 2.00000 94 -8.2821 2.00000 95 -8.1677 2.00000 96 -8.1665 2.00000 97 -8.1039 2.00000 98 -8.0965 2.00000 99 -8.0498 2.00000 100 -8.0437 2.00000 101 -7.9804 2.00000 102 -7.9684 2.00000 103 -7.8814 2.00000 104 -7.8459 2.00000 105 -7.7723 2.00000 106 -7.7513 2.00000 107 -7.6622 2.00000 108 -7.6556 2.00000 109 -7.5883 2.00000 110 -7.5636 2.00000 111 -7.5544 2.00000 112 -7.4683 2.00000 113 -7.4507 2.00000 114 -7.4028 2.00000 115 -7.1752 2.00000 116 -7.0288 2.00000 117 -6.9792 2.00000 118 -6.7612 2.00000 119 -6.7340 2.00000 120 -6.7198 2.00000 121 -6.6726 2.00000 122 -6.6480 2.00000 123 -6.4649 2.00000 124 -6.3806 2.00000 125 -6.3513 2.00000 126 -6.2817 2.00000 127 -6.2632 2.00000 128 -6.2221 2.00000 129 -6.1796 2.00000 130 -6.1700 2.00000 131 -6.0783 2.00000 132 -6.0670 2.00000 133 -5.4201 2.00000 134 -5.3371 2.00000 135 -5.2889 2.00000 136 -5.1921 2.00000 137 -5.0181 2.00000 138 -4.9534 2.00000 139 -4.8434 2.00000 140 -4.8322 2.00000 141 -4.5358 2.00000 142 -4.4254 2.00000 143 -4.3909 2.00000 144 -4.3308 2.00000 145 -4.2530 2.00000 146 -4.2328 2.00000 147 -3.9467 2.00000 148 -3.9322 2.00000 149 -3.8267 2.00000 150 -3.7438 2.00000 151 -3.7135 2.00000 152 -3.7113 2.00000 153 -3.5036 2.00000 154 -3.4543 2.00000 155 -2.4464 2.00000 156 -2.4075 2.00000 157 -2.2350 2.00000 158 -2.1613 2.00000 159 -1.9519 2.00000 160 -1.9354 2.00000 161 -0.8914 0.00000 162 -0.7487 0.00000 163 0.2205 0.00000 164 0.3148 0.00000 165 0.9333 0.00000 166 1.0805 0.00000 167 1.5365 0.00000 168 1.6915 0.00000 169 2.0586 0.00000 170 2.1000 0.00000 171 2.1545 0.00000 172 2.2986 0.00000 173 2.4751 0.00000 174 2.5616 0.00000 175 2.6617 0.00000 176 2.6775 0.00000 177 2.8349 0.00000 178 2.9293 0.00000 179 3.0002 0.00000 180 3.1240 0.00000 181 3.1431 0.00000 182 3.1687 0.00000 183 3.2536 0.00000 184 3.2660 0.00000 185 3.3418 0.00000 186 3.4437 0.00000 187 3.5876 0.00000 188 3.6209 0.00000 189 3.7157 0.00000 190 3.7172 0.00000 191 3.9116 0.00000 192 3.9381 0.00000 193 4.1723 0.00000 194 4.1825 0.00000 195 4.3390 0.00000 196 4.4047 0.00000 197 4.5073 0.00000 198 4.5148 0.00000 199 4.6763 0.00000 200 4.7008 0.00000 201 4.8052 0.00000 202 4.8625 0.00000 203 4.8730 0.00000 204 4.9922 0.00000 205 5.0062 0.00000 206 5.0136 0.00000 207 5.0637 0.00000 208 5.2053 0.00000 209 5.2574 0.00000 210 5.3676 0.00000 211 5.4177 0.00000 212 5.4978 0.00000 213 5.6137 0.00000 214 5.6153 0.00000 215 5.6633 0.00000 216 5.6699 0.00000 217 5.7122 0.00000 218 5.7318 0.00000 219 5.7781 0.00000 220 5.8463 0.00000 221 5.8820 0.00000 222 5.8854 0.00000 223 5.9502 0.00000 224 6.0170 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.005 0.012 -0.006 -0.009 0.025 -0.011 -0.001 -0.005 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.011 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.019 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.005 -0.009 -0.001 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.005 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.019 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289038 Edisp (eV): -5.31670 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78833.06232 79241.64599-85752.35759 -393.59860 387.52150 322.40083 Hartree 83617.72004 83956.06369-77994.75873 -201.04947 188.54244 187.06050 E(xc) -1470.72104 -1470.06651 -1473.72493 -0.94509 1.03854 0.86907 Local ************************159382.83513 557.85592 -536.56993 -482.52586 n-local -842.94908 -835.50009 -856.88845 -2.87144 0.82681 1.11087 augment 207.29943 208.71444 219.89954 2.36087 -2.55415 -1.64828 Kinetic 6070.85978 6077.83377 6264.89073 38.76142 -38.31769 -28.24871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72880 -6.48547 -5.85393 0.08273 -0.11037 -0.01257 ------------------------------------------------------------------------------------- Total 2.96249 0.88411 -3.21960 0.59635 0.37715 -0.99413 in kB 2.55723 0.76317 -2.77916 0.51477 0.32556 -0.85814 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.337E+01 0.152E+01 0.145E+03 -.275E+01 -.101E+01 -.147E+03 -.624E+00 -.529E+00 0.151E+01 -.386E-03 0.179E-03 -.236E-02 0.337E+01 0.152E+01 0.145E+03 -.275E+01 -.101E+01 -.147E+03 -.624E+00 -.529E+00 0.151E+01 -.386E-03 0.179E-03 -.236E-02 -.130E+00 0.450E+00 -.279E+03 -.933E-01 -.108E+01 0.278E+03 0.224E+00 0.642E+00 0.108E+01 0.834E-04 0.370E-03 0.995E-04 -.130E+00 0.450E+00 -.279E+03 -.933E-01 -.108E+01 0.278E+03 0.224E+00 0.642E+00 0.108E+01 0.834E-04 0.370E-03 0.995E-04 -.936E+01 -.625E+01 -.290E+03 0.803E+01 0.779E+01 0.284E+03 0.134E+01 -.153E+01 0.590E+01 -.194E-02 -.129E-02 0.161E-02 0.537E+01 0.291E+01 0.993E+03 -.657E+01 -.576E+01 -.999E+03 0.116E+01 0.288E+01 0.616E+01 0.628E-02 -.892E-03 -.747E-02 -.936E+01 -.625E+01 -.290E+03 0.803E+01 0.779E+01 0.284E+03 0.134E+01 -.153E+01 0.590E+01 -.194E-02 -.129E-02 0.161E-02 0.537E+01 0.291E+01 0.993E+03 -.657E+01 -.576E+01 -.999E+03 0.116E+01 0.288E+01 0.616E+01 0.628E-02 -.892E-03 -.747E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.218E+02 0.992E+01 -.454E-03 -.197E-03 0.584E-03 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.176E-02 0.274E-02 -.597E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.218E+02 0.992E+01 -.454E-03 -.197E-03 0.584E-03 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.176E-02 0.274E-02 -.597E-02 -.145E+02 -.881E+02 -.861E+03 0.162E+02 0.989E+02 0.891E+03 -.177E+01 -.107E+02 -.305E+02 0.465E-03 -.536E-03 0.111E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.330E+02 0.115E-02 -.525E-02 -.840E-02 -.145E+02 -.881E+02 -.861E+03 0.162E+02 0.989E+02 0.891E+03 -.177E+01 -.107E+02 -.305E+02 0.465E-03 -.536E-03 0.111E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.330E+02 0.115E-02 -.525E-02 -.840E-02 0.604E+01 -.203E+03 0.326E+02 -.809E+01 0.244E+03 -.632E+02 0.206E+01 -.409E+02 0.306E+02 -.188E-04 -.180E-03 -.388E-04 0.612E+02 0.984E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.156E-03 -.182E-02 -.483E-02 0.604E+01 -.203E+03 0.326E+02 -.809E+01 0.244E+03 -.632E+02 0.206E+01 -.409E+02 0.306E+02 -.188E-04 -.180E-03 -.388E-04 0.612E+02 0.984E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.156E-03 -.182E-02 -.483E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.820E+01 -.938E-03 -.207E-02 0.653E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.715E+01 0.794E-02 0.403E-02 -.648E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.172E+03 0.226E+03 0.342E+02 0.267E+02 0.820E+01 -.938E-03 -.207E-02 0.653E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.715E+01 0.794E-02 0.403E-02 -.648E-02 -.602E+01 -.164E+02 0.197E+03 -.859E+01 0.105E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.149E-02 0.791E-03 -.351E-02 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.875E-04 -.629E-04 -.843E-02 -.602E+01 -.164E+02 0.197E+03 -.859E+01 0.105E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.149E-02 0.791E-03 -.351E-02 0.168E+02 0.305E+02 0.596E+03 -.786E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.875E-04 -.629E-04 -.843E-02 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.500E+02 -.737E+02 -.356E+02 0.994E+01 -.197E+02 0.201E-02 -.152E-03 -.257E-02 0.446E+02 -.548E+02 0.734E+03 -.674E+02 0.621E+02 -.722E+03 0.229E+02 -.719E+01 -.116E+02 0.232E-03 -.128E-02 -.858E-02 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.500E+02 -.737E+02 -.356E+02 0.994E+01 -.197E+02 0.201E-02 -.152E-03 -.257E-02 0.446E+02 -.548E+02 0.734E+03 -.674E+02 0.621E+02 -.722E+03 0.229E+02 -.719E+01 -.116E+02 0.232E-03 -.128E-02 -.858E-02 0.552E+02 -.294E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.208E+02 -.930E+01 -.309E+02 0.947E-03 0.327E-03 -.578E-02 -.576E+02 -.952E+01 0.519E+03 0.438E+02 -.361E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.809E-03 0.423E-03 -.803E-02 0.552E+02 -.294E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.208E+02 -.930E+01 -.309E+02 0.947E-03 0.327E-03 -.578E-02 -.576E+02 -.952E+01 0.519E+03 0.438E+02 -.361E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.809E-03 0.423E-03 -.803E-02 0.315E+01 -.708E+01 -.757E+03 -.209E+02 0.859E+01 0.785E+03 0.178E+02 -.148E+01 -.280E+02 -.195E-02 0.236E-03 0.120E-02 0.320E+02 0.715E+01 -.109E+04 -.526E+02 0.944E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.785E-03 -.137E-02 0.582E-04 0.315E+01 -.708E+01 -.757E+03 -.209E+02 0.859E+01 0.785E+03 0.178E+02 -.148E+01 -.280E+02 -.195E-02 0.236E-03 0.120E-02 0.320E+02 0.715E+01 -.109E+04 -.526E+02 0.944E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 0.785E-03 -.137E-02 0.582E-04 0.209E+01 0.543E+00 -.786E+03 0.145E+02 0.207E+01 0.813E+03 -.166E+02 -.260E+01 -.268E+02 0.606E-03 0.611E-03 0.230E-03 -.328E+02 0.957E+01 -.108E+04 0.550E+02 0.783E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.137E-02 0.253E-03 0.239E-03 0.209E+01 0.543E+00 -.786E+03 0.145E+02 0.207E+01 0.813E+03 -.166E+02 -.260E+01 -.268E+02 0.606E-03 0.611E-03 0.230E-03 -.328E+02 0.957E+01 -.108E+04 0.550E+02 0.783E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 -.137E-02 0.253E-03 0.239E-03 -.320E+02 -.308E+02 -.110E+04 0.586E+02 0.343E+02 0.107E+04 -.266E+02 -.345E+01 0.326E+02 -.150E-02 0.242E-02 -.289E-03 0.591E+01 -.908E+01 -.395E+03 -.458E+01 0.244E+02 0.419E+03 -.133E+01 -.154E+02 -.247E+02 -.387E-03 0.122E-02 0.330E-04 -.320E+02 -.308E+02 -.110E+04 0.586E+02 0.343E+02 0.107E+04 -.266E+02 -.345E+01 0.326E+02 -.150E-02 0.242E-02 -.289E-03 0.591E+01 -.908E+01 -.395E+03 -.458E+01 0.244E+02 0.419E+03 -.133E+01 -.154E+02 -.247E+02 -.387E-03 0.122E-02 0.330E-04 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.509E+01 -.219E-03 -.232E-04 -.413E-03 0.160E+01 0.121E+02 0.173E+03 0.140E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.479E-03 0.688E-03 -.687E-03 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.298E+02 0.180E+01 -.636E+01 -.509E+01 -.219E-03 -.232E-04 -.413E-03 0.160E+01 0.121E+02 0.173E+03 0.140E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.448E+01 -.479E-03 0.688E-03 -.687E-03 -.494E+02 0.308E+02 -.426E+01 0.556E+02 -.352E+02 0.757E+01 -.614E+01 0.442E+01 -.329E+01 -.923E-04 -.492E-04 -.421E-03 0.409E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.225E+01 0.342E-03 -.344E-03 -.135E-02 -.494E+02 0.308E+02 -.426E+01 0.556E+02 -.352E+02 0.757E+01 -.614E+01 0.442E+01 -.329E+01 -.923E-04 -.492E-04 -.421E-03 0.409E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.225E+01 0.342E-03 -.344E-03 -.135E-02 0.561E+02 0.506E+02 0.579E+02 -.621E+02 -.556E+02 -.608E+02 0.598E+01 0.498E+01 0.295E+01 0.347E-03 0.110E-03 -.766E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.606E+01 -.386E+01 -.289E+00 0.335E-04 -.162E-03 -.132E-02 0.561E+02 0.506E+02 0.579E+02 -.621E+02 -.556E+02 -.608E+02 0.598E+01 0.498E+01 0.295E+01 0.347E-03 0.110E-03 -.766E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.606E+01 -.386E+01 -.289E+00 0.335E-04 -.162E-03 -.132E-02 0.256E+02 -.584E+02 0.221E+02 -.285E+02 0.657E+02 -.226E+02 0.291E+01 -.734E+01 0.575E+00 0.368E-03 -.195E-03 -.491E-03 -.920E+01 0.226E+02 0.190E+03 0.984E+01 -.281E+02 -.195E+03 -.622E+00 0.551E+01 0.476E+01 0.217E-03 -.909E-03 -.171E-02 0.256E+02 -.584E+02 0.221E+02 -.285E+02 0.657E+02 -.226E+02 0.291E+01 -.734E+01 0.575E+00 0.368E-03 -.195E-03 -.491E-03 -.920E+01 0.226E+02 0.190E+03 0.984E+01 -.281E+02 -.195E+03 -.622E+00 0.551E+01 0.476E+01 0.217E-03 -.909E-03 -.171E-02 -.683E+02 -.190E+02 0.733E+02 0.756E+02 0.204E+02 -.763E+02 -.726E+01 -.137E+01 0.302E+01 0.287E-03 -.404E-04 -.129E-02 0.821E+00 -.253E+01 0.161E+03 -.415E+01 0.307E+01 -.166E+03 0.335E+01 -.537E+00 0.468E+01 -.429E-03 0.241E-03 -.201E-02 -.683E+02 -.190E+02 0.733E+02 0.756E+02 0.204E+02 -.763E+02 -.726E+01 -.137E+01 0.302E+01 0.287E-03 -.404E-04 -.129E-02 0.821E+00 -.253E+01 0.161E+03 -.415E+01 0.307E+01 -.166E+03 0.335E+01 -.537E+00 0.468E+01 -.429E-03 0.241E-03 -.201E-02 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.383E+01 -.101E-05 -.935E-04 -.132E-02 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 -.274E-03 0.243E-04 -.137E-02 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.383E+01 -.101E-05 -.935E-04 -.132E-02 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.396E+01 0.162E+01 -.274E-03 0.243E-04 -.137E-02 0.266E+01 -.211E+02 -.409E+02 -.381E+01 0.254E+02 0.352E+02 0.116E+01 -.428E+01 0.565E+01 -.221E-03 -.342E-03 0.425E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.342E+00 0.721E+01 0.246E+01 0.315E-03 -.121E-04 0.116E-03 0.266E+01 -.211E+02 -.409E+02 -.381E+01 0.254E+02 0.352E+02 0.116E+01 -.428E+01 0.565E+01 -.221E-03 -.342E-03 0.425E-03 0.161E+02 0.628E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.342E+00 0.721E+01 0.246E+01 0.315E-03 -.121E-04 0.116E-03 -.492E+02 0.136E+02 -.104E+03 0.554E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.233E-03 -.214E-04 0.138E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.820E-04 -.201E-03 0.310E-04 -.492E+02 0.136E+02 -.104E+03 0.554E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.233E-03 -.214E-04 0.138E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.820E-04 -.201E-03 0.310E-04 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.598E+01 0.400E+01 0.154E+01 0.194E-03 0.376E-04 0.126E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 -.337E-03 0.641E-04 -.425E-04 0.473E+02 0.155E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.598E+01 0.400E+01 0.154E+01 0.194E-03 0.376E-04 0.126E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 -.337E-03 0.641E-04 -.425E-04 -.322E+01 -.140E+02 -.484E+02 0.433E+01 0.178E+02 0.432E+02 -.113E+01 -.381E+01 0.522E+01 0.213E-03 0.143E-03 0.227E-04 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.728E-01 0.746E+01 0.211E+01 -.244E-03 -.382E-03 0.541E-04 -.322E+01 -.140E+02 -.484E+02 0.433E+01 0.178E+02 0.432E+02 -.113E+01 -.381E+01 0.522E+01 0.213E-03 0.143E-03 0.227E-04 -.130E+02 0.657E+02 -.153E+03 0.130E+02 -.732E+02 0.151E+03 -.728E-01 0.746E+01 0.211E+01 -.244E-03 -.382E-03 0.541E-04 0.581E+02 -.569E+02 -.208E+03 -.640E+02 0.626E+02 0.210E+03 0.591E+01 -.569E+01 -.196E+01 0.481E-04 -.722E-04 0.916E-04 0.388E+02 0.106E+02 -.359E+01 -.454E+02 -.122E+02 -.489E+00 0.665E+01 0.158E+01 0.404E+01 0.432E-04 0.180E-03 -.296E-04 0.581E+02 -.569E+02 -.208E+03 -.640E+02 0.626E+02 0.210E+03 0.591E+01 -.569E+01 -.196E+01 0.481E-04 -.722E-04 0.916E-04 0.388E+02 0.106E+02 -.359E+01 -.454E+02 -.122E+02 -.489E+00 0.665E+01 0.158E+01 0.404E+01 0.432E-04 0.180E-03 -.296E-04 -.720E+01 0.530E+02 -.246E+03 0.791E+01 -.588E+02 0.253E+03 -.725E+00 0.573E+01 -.618E+01 0.188E-03 -.689E-04 0.329E-03 -.331E+02 0.223E+02 -.613E+01 0.394E+02 -.250E+02 0.224E+01 -.632E+01 0.271E+01 0.386E+01 0.389E-03 -.707E-04 -.356E-04 -.720E+01 0.530E+02 -.246E+03 0.791E+01 -.588E+02 0.253E+03 -.725E+00 0.573E+01 -.618E+01 0.188E-03 -.689E-04 0.329E-03 -.331E+02 0.223E+02 -.613E+01 0.394E+02 -.250E+02 0.224E+01 -.632E+01 0.271E+01 0.386E+01 0.389E-03 -.707E-04 -.356E-04 ----------------------------------------------------------------------------------------------- 0.960E-01 0.354E+02 0.151E+03 0.185E-12 -.266E-12 0.418E-11 -.118E+00 -.354E+02 -.151E+03 0.159E-01 -.601E-02 -.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20769 -0.12987 15.13921 -0.005571 0.000063 0.006453 3.39754 4.82042 15.13921 -0.005571 0.000063 0.006453 6.93894 9.13908 21.22289 -0.002158 0.000704 0.000803 3.33370 4.18879 21.22289 -0.002158 0.000704 0.000803 3.24031 8.19506 19.00846 0.016886 0.001294 -0.029200 3.83456 1.51244 12.62653 -0.027220 0.021754 0.047920 6.84554 3.24477 19.00846 0.016886 0.001294 -0.029200 0.22932 6.46273 12.62653 -0.027220 0.021754 0.047920 0.88047 2.45648 18.78722 -0.023342 0.015104 0.010926 6.34147 7.40053 12.30802 0.020048 -0.023945 -0.006547 4.48570 7.40678 18.78722 -0.023342 0.015104 0.010926 2.73623 2.45023 12.30802 0.020048 -0.023945 -0.006547 3.32044 8.74097 20.48048 0.006886 -0.001287 0.007400 3.91754 0.35497 11.77123 0.004984 -0.001557 0.000245 6.92568 3.79068 20.48048 0.006886 -0.001287 0.007400 0.31231 5.30526 11.77123 0.004984 -0.001557 0.000245 3.11058 9.34300 18.13974 0.009463 -0.011930 0.019066 3.58868 0.99370 14.09890 0.006360 0.004973 -0.033683 6.71581 4.39271 18.13974 0.009463 -0.011930 0.019066 -0.01656 5.94399 14.09890 0.006360 0.004973 -0.033683 2.07698 7.27863 18.94949 -0.010667 -0.010434 0.001816 5.13598 2.27942 12.70386 0.007616 -0.007579 -0.008543 5.68221 2.32833 18.94949 -0.010667 -0.010434 0.001816 1.53075 7.22972 12.70386 0.007616 -0.007579 -0.008543 1.13551 0.61417 16.57145 0.013805 -0.011898 0.002641 5.44046 8.78948 14.21043 0.013140 -0.012278 -0.004831 4.74075 5.56447 16.57145 0.013805 -0.011898 0.002641 1.83522 3.83918 14.21043 0.013140 -0.012278 -0.004831 1.85824 5.15087 16.63873 -0.020871 -0.007770 -0.010833 4.90771 4.59964 13.88617 0.013808 0.033771 0.014108 5.46347 0.20057 16.63873 -0.020871 -0.007770 -0.010833 1.30248 9.54993 13.88617 0.013808 0.033771 0.014108 0.53995 7.71044 15.88543 0.010266 -0.005816 -0.020033 6.71933 1.88419 14.64558 -0.006908 -0.007058 0.006472 4.14518 2.76015 15.88543 0.010266 -0.005816 -0.020033 3.11409 6.83449 14.64558 -0.006908 -0.007058 0.006472 1.26380 0.58850 20.65448 -0.002085 0.008303 -0.010083 1.24129 7.88239 21.99212 0.005232 0.015297 0.004805 4.86903 5.53880 20.65448 -0.002085 0.008303 -0.010083 4.84653 2.93209 21.99212 0.005232 0.015297 0.004805 1.75780 5.50423 20.76819 0.009235 -0.000323 0.005907 1.83540 2.91515 21.98345 -0.024895 0.010807 -0.011778 5.36303 0.55393 20.76819 0.009235 -0.000323 0.005907 5.44064 7.86544 21.98345 -0.024895 0.010807 -0.011778 3.42768 5.11936 23.15218 -0.012410 0.020706 -0.013072 3.30125 3.38379 19.39335 0.006033 -0.003371 -0.006772 7.03292 0.16906 23.15218 -0.012410 0.020706 -0.013072 6.90648 8.33408 19.39335 0.006033 -0.003371 -0.006772 0.93769 1.34587 17.18237 -0.002018 0.005206 0.003273 5.77181 8.25599 13.37417 0.003961 -0.004260 0.006527 4.54292 6.29616 17.18237 -0.002018 0.005206 0.003273 2.16657 3.30569 13.37417 0.003961 -0.004260 0.006527 1.85997 0.10212 16.98088 -0.011022 0.008757 -0.001279 4.75555 9.44296 13.91258 -0.006868 0.007026 0.000108 5.46521 5.05242 16.98088 -0.011022 0.008757 -0.001279 1.15032 4.49267 13.91258 -0.006868 0.007026 0.000108 1.14436 4.58255 16.29078 0.023974 0.013741 0.008884 5.75884 5.12755 13.91910 -0.002090 -0.004394 0.001893 4.74959 9.53284 16.29078 0.023974 0.013741 0.008884 2.15361 0.17725 13.91910 -0.002090 -0.004394 0.001893 1.47886 6.06008 16.55596 0.010654 -0.012644 0.002413 5.00701 3.83819 13.24359 0.004562 -0.020307 -0.018780 5.08409 1.10978 16.55596 0.010654 -0.012644 0.002413 1.40177 8.78848 13.24359 0.004562 -0.020307 -0.018780 1.43676 7.87431 15.50873 -0.008206 -0.002897 0.008413 6.11665 1.99267 13.80350 0.004473 0.000474 0.002313 5.04200 2.92401 15.50873 -0.008206 -0.002897 0.008413 2.51142 6.94297 13.80350 0.004473 0.000474 0.002313 0.18584 7.02758 15.17908 0.003036 0.009233 0.008552 0.34025 2.36566 14.43744 0.008347 0.005338 -0.001158 3.79108 2.07729 15.17908 0.003036 0.009233 0.008552 3.94548 7.31595 14.43744 0.008347 0.005338 -0.001158 1.10925 1.18482 19.85772 -0.002252 -0.013959 0.007962 1.20491 6.94635 21.65900 -0.000567 -0.013604 -0.007957 4.71448 6.13511 19.85772 -0.002252 -0.013959 0.007962 4.81015 1.99605 21.65900 -0.000567 -0.013604 -0.007957 2.08567 0.06085 20.45673 -0.007815 0.001087 0.000291 2.08329 8.19777 21.55669 -0.007477 -0.001499 0.005465 5.69090 5.01115 20.45673 -0.007815 0.001087 0.000291 5.68853 3.24748 21.55669 -0.007477 -0.001499 0.005465 0.94852 4.95986 20.54799 -0.007127 -0.003716 -0.003758 0.98649 3.21569 21.56206 0.015415 -0.003831 0.006462 4.55375 0.00956 20.54799 -0.007127 -0.003716 -0.003758 4.59172 8.16598 21.56206 0.015415 -0.003831 0.006462 1.92519 6.10125 19.95676 -0.001360 0.001995 -0.010960 1.84055 1.96536 21.69941 -0.001145 -0.003904 -0.000967 5.53043 1.15096 19.95676 -0.001360 0.001995 -0.010960 5.44578 6.91565 21.69941 -0.001145 -0.003904 -0.000967 2.73708 5.75855 23.39891 0.002862 0.003523 -0.004118 2.47973 3.17929 18.88774 -0.000337 -0.000607 -0.001682 6.34231 0.80826 23.39891 0.002862 0.003523 -0.004118 6.08497 8.12958 18.88774 -0.000337 -0.000607 -0.001682 -0.11816 -0.47770 23.87576 -0.015304 -0.005156 0.010075 0.48277 7.98882 18.90596 -0.011328 0.006868 0.004838 3.48707 4.47259 23.87576 -0.015304 -0.005156 0.010075 4.08800 3.03853 18.90596 -0.011328 0.006868 0.004838 ----------------------------------------------------------------------------------- total drift: -0.006386 -0.004468 -0.025212 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7877727300 eV energy without entropy= -504.7877727297 energy(sigma->0) = -504.78777273 d Force = 0.1516483E-03[-0.448E-04, 0.348E-03] d Energy = 0.1615091E-03-0.986E-05 d Force =-0.1748704E+01[-0.175E+01,-0.175E+01] d Ewald =-0.1748705E+01 0.719E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1058736E-03 (-0.2217321E-02) number of electron 320.0000005 magnetization augmentation part 24.2903284 magnetization free energy = -0.499471186075E+03 energy without entropy= -0.499471186075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4299746E-04 (-0.4971476E-04) number of electron 320.0000005 magnetization augmentation part 24.2904890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 1.0843 free energy = -0.499471229072E+03 energy without entropy= -0.499471229072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4548612E-05 (-0.1431313E-05) number of electron 320.0000005 magnetization augmentation part 24.2904890 magnetization free energy = -0.499471224524E+03 energy without entropy= -0.499471224523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6411 2 -41.6411 3 -44.6118 4 -44.6118 5-100.0765 6 -96.0347 7-100.0765 8 -96.0347 9 -79.8422 10 -75.6993 11 -79.8422 12 -75.6993 13 -80.1786 14 -75.3073 15 -80.1786 16 -75.3073 17 -79.4074 18 -76.1714 19 -79.4074 20 -76.1714 21 -79.7604 22 -75.9411 23 -79.7604 24 -75.9411 25 -78.5496 26 -77.0906 27 -78.5496 28 -77.0906 29 -78.4223 30 -76.6535 31 -78.4223 32 -76.6535 33 -77.5476 34 -77.2955 35 -77.5476 36 -77.2955 37 -80.7461 38 -80.7363 39 -80.7461 40 -80.7363 41 -80.7084 42 -80.5647 43 -80.7084 44 -80.5647 45 -81.6531 46 -79.8951 47 -81.6531 48 -79.8951 49 -42.4867 50 -39.3756 51 -42.4867 52 -39.3756 53 -42.3202 54 -40.5186 55 -42.3202 56 -40.5186 57 -42.2873 58 -39.8412 59 -42.2873 60 -39.8412 61 -41.8805 62 -39.7727 63 -41.8805 64 -39.7727 65 -41.3724 66 -39.7103 67 -41.3724 68 -39.7103 69 -40.0077 70 -41.0222 71 -40.0077 72 -41.0222 73 -43.7403 74 -44.1844 75 -43.7403 76 -44.1844 77 -44.1088 78 -44.1228 79 -44.1088 80 -44.1228 81 -44.0352 82 -44.0953 83 -44.0352 84 -44.0953 85 -43.4585 86 -44.0385 87 -43.4585 88 -44.0385 89 -45.5073 90 -43.2852 91 -45.5073 92 -43.2852 93 -45.4775 94 -43.2362 95 -45.4775 96 -43.2362 E-fermi : -1.7156 XC(G=0): -4.2241 alpha+bet : -3.1374 Fermi energy: -1.7156475364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5227 2.00000 2 -28.5046 2.00000 3 -26.3560 2.00000 4 -26.3467 2.00000 5 -25.7207 2.00000 6 -25.6251 2.00000 7 -25.5190 2.00000 8 -25.4393 2.00000 9 -25.4169 2.00000 10 -25.1860 2.00000 11 -25.0630 2.00000 12 -25.0166 2.00000 13 -24.6157 2.00000 14 -24.6081 2.00000 15 -24.4359 2.00000 16 -24.4138 2.00000 17 -24.3820 2.00000 18 -24.3624 2.00000 19 -24.3224 2.00000 20 -24.3103 2.00000 21 -24.1440 2.00000 22 -24.0400 2.00000 23 -23.3128 2.00000 24 -23.2883 2.00000 25 -23.1467 2.00000 26 -23.1447 2.00000 27 -22.1666 2.00000 28 -22.1659 2.00000 29 -21.8323 2.00000 30 -21.8245 2.00000 31 -21.6255 2.00000 32 -21.5425 2.00000 33 -21.3127 2.00000 34 -21.2029 2.00000 35 -20.3786 2.00000 36 -20.3200 2.00000 37 -20.2905 2.00000 38 -20.2595 2.00000 39 -20.0982 2.00000 40 -20.0217 2.00000 41 -14.8388 2.00000 42 -14.4427 2.00000 43 -14.2172 2.00000 44 -14.1945 2.00000 45 -13.8578 2.00000 46 -13.7320 2.00000 47 -13.4656 2.00000 48 -13.1342 2.00000 49 -12.9617 2.00000 50 -12.8378 2.00000 51 -12.8279 2.00000 52 -12.8069 2.00000 53 -12.6002 2.00000 54 -12.5677 2.00000 55 -12.0624 2.00000 56 -11.8538 2.00000 57 -11.7703 2.00000 58 -11.6338 2.00000 59 -11.5795 2.00000 60 -11.3351 2.00000 61 -11.3047 2.00000 62 -11.2198 2.00000 63 -11.0314 2.00000 64 -10.8521 2.00000 65 -10.8175 2.00000 66 -10.7179 2.00000 67 -10.6955 2.00000 68 -10.6939 2.00000 69 -10.5846 2.00000 70 -10.4729 2.00000 71 -10.3999 2.00000 72 -10.2330 2.00000 73 -10.1637 2.00000 74 -10.0528 2.00000 75 -10.0299 2.00000 76 -10.0173 2.00000 77 -9.9746 2.00000 78 -9.7749 2.00000 79 -9.7540 2.00000 80 -9.7456 2.00000 81 -9.7364 2.00000 82 -9.6123 2.00000 83 -9.6049 2.00000 84 -9.4873 2.00000 85 -9.1752 2.00000 86 -8.8769 2.00000 87 -8.7242 2.00000 88 -8.6862 2.00000 89 -8.5050 2.00000 90 -8.4862 2.00000 91 -8.4789 2.00000 92 -8.3562 2.00000 93 -8.3526 2.00000 94 -8.3169 2.00000 95 -8.2092 2.00000 96 -8.1601 2.00000 97 -8.0883 2.00000 98 -8.0853 2.00000 99 -7.9674 2.00000 100 -7.9661 2.00000 101 -7.9036 2.00000 102 -7.9009 2.00000 103 -7.8894 2.00000 104 -7.8394 2.00000 105 -7.8142 2.00000 106 -7.8115 2.00000 107 -7.7462 2.00000 108 -7.7365 2.00000 109 -7.7193 2.00000 110 -7.5212 2.00000 111 -7.5104 2.00000 112 -7.4753 2.00000 113 -7.4508 2.00000 114 -7.3172 2.00000 115 -7.1399 2.00000 116 -6.9380 2.00000 117 -6.8022 2.00000 118 -6.7798 2.00000 119 -6.7656 2.00000 120 -6.7212 2.00000 121 -6.7082 2.00000 122 -6.6755 2.00000 123 -6.4932 2.00000 124 -6.4897 2.00000 125 -6.3350 2.00000 126 -6.3221 2.00000 127 -6.2299 2.00000 128 -6.2266 2.00000 129 -6.1784 2.00000 130 -6.0535 2.00000 131 -6.0348 2.00000 132 -5.9741 2.00000 133 -5.3842 2.00000 134 -5.3187 2.00000 135 -5.3186 2.00000 136 -5.2041 2.00000 137 -5.0368 2.00000 138 -4.9744 2.00000 139 -4.8516 2.00000 140 -4.7659 2.00000 141 -4.5097 2.00000 142 -4.4844 2.00000 143 -4.4279 2.00000 144 -4.2858 2.00000 145 -4.2681 2.00000 146 -4.1540 2.00000 147 -3.9335 2.00000 148 -3.9093 2.00000 149 -3.8083 2.00000 150 -3.8012 2.00000 151 -3.7016 2.00000 152 -3.6798 2.00000 153 -3.5674 2.00000 154 -3.4321 2.00000 155 -2.4675 2.00000 156 -2.4052 2.00000 157 -2.2559 2.00000 158 -2.1526 2.00000 159 -1.9518 2.00000 160 -1.9260 2.00000 161 -1.5081 0.00000 162 -0.2908 0.00000 163 -0.0009 0.00000 164 0.3615 0.00000 165 1.0332 0.00000 166 1.2533 0.00000 167 1.5118 0.00000 168 1.8445 0.00000 169 1.9646 0.00000 170 1.9786 0.00000 171 1.9940 0.00000 172 2.2474 0.00000 173 2.4588 0.00000 174 2.5042 0.00000 175 2.6920 0.00000 176 2.7726 0.00000 177 2.8709 0.00000 178 2.9579 0.00000 179 2.9895 0.00000 180 3.0150 0.00000 181 3.0182 0.00000 182 3.1758 0.00000 183 3.2012 0.00000 184 3.2875 0.00000 185 3.3857 0.00000 186 3.4794 0.00000 187 3.5615 0.00000 188 3.7559 0.00000 189 3.7647 0.00000 190 3.7950 0.00000 191 3.8097 0.00000 192 3.9449 0.00000 193 4.1278 0.00000 194 4.1393 0.00000 195 4.1552 0.00000 196 4.2135 0.00000 197 4.2850 0.00000 198 4.4801 0.00000 199 4.5297 0.00000 200 4.6174 0.00000 201 4.7220 0.00000 202 4.9787 0.00000 203 4.9794 0.00000 204 5.0486 0.00000 205 5.1709 0.00000 206 5.2389 0.00000 207 5.2930 0.00000 208 5.2930 0.00000 209 5.3418 0.00000 210 5.3571 0.00000 211 5.4787 0.00000 212 5.5038 0.00000 213 5.5666 0.00000 214 5.5868 0.00000 215 5.6551 0.00000 216 5.6637 0.00000 217 5.7500 0.00000 218 5.7974 0.00000 219 5.8062 0.00000 220 5.8746 0.00000 221 5.8892 0.00000 222 5.9649 0.00000 223 5.9881 0.00000 224 6.0701 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5160 2.00000 2 -28.5070 2.00000 3 -26.3532 2.00000 4 -26.3486 2.00000 5 -25.7020 2.00000 6 -25.6562 2.00000 7 -25.4961 2.00000 8 -25.4579 2.00000 9 -25.3698 2.00000 10 -25.2550 2.00000 11 -25.0560 2.00000 12 -25.0339 2.00000 13 -24.6711 2.00000 14 -24.6586 2.00000 15 -24.4302 2.00000 16 -24.4278 2.00000 17 -24.4186 2.00000 18 -24.4142 2.00000 19 -24.2114 2.00000 20 -24.1793 2.00000 21 -24.1210 2.00000 22 -24.0434 2.00000 23 -23.3079 2.00000 24 -23.2955 2.00000 25 -23.1461 2.00000 26 -23.1452 2.00000 27 -22.1634 2.00000 28 -22.1627 2.00000 29 -21.8607 2.00000 30 -21.8598 2.00000 31 -21.5806 2.00000 32 -21.5387 2.00000 33 -21.2769 2.00000 34 -21.2251 2.00000 35 -20.3598 2.00000 36 -20.3254 2.00000 37 -20.2959 2.00000 38 -20.2853 2.00000 39 -20.0730 2.00000 40 -20.0350 2.00000 41 -14.8117 2.00000 42 -14.6350 2.00000 43 -14.2119 2.00000 44 -14.2000 2.00000 45 -13.8627 2.00000 46 -13.7842 2.00000 47 -13.3232 2.00000 48 -13.2626 2.00000 49 -13.0814 2.00000 50 -13.0226 2.00000 51 -12.7789 2.00000 52 -12.7511 2.00000 53 -12.5725 2.00000 54 -12.5064 2.00000 55 -11.9772 2.00000 56 -11.9267 2.00000 57 -11.5966 2.00000 58 -11.5225 2.00000 59 -11.4862 2.00000 60 -11.2828 2.00000 61 -11.2549 2.00000 62 -11.2289 2.00000 63 -10.9787 2.00000 64 -10.8669 2.00000 65 -10.8196 2.00000 66 -10.7749 2.00000 67 -10.7295 2.00000 68 -10.6396 2.00000 69 -10.5706 2.00000 70 -10.4816 2.00000 71 -10.2896 2.00000 72 -10.2158 2.00000 73 -10.1037 2.00000 74 -10.0727 2.00000 75 -10.0339 2.00000 76 -9.9939 2.00000 77 -9.9670 2.00000 78 -9.9642 2.00000 79 -9.7691 2.00000 80 -9.7545 2.00000 81 -9.6881 2.00000 82 -9.5826 2.00000 83 -9.5587 2.00000 84 -9.4604 2.00000 85 -9.1265 2.00000 86 -8.8843 2.00000 87 -8.8089 2.00000 88 -8.7081 2.00000 89 -8.5705 2.00000 90 -8.5436 2.00000 91 -8.3921 2.00000 92 -8.3624 2.00000 93 -8.3148 2.00000 94 -8.2820 2.00000 95 -8.2049 2.00000 96 -8.1267 2.00000 97 -8.0970 2.00000 98 -8.0891 2.00000 99 -8.0528 2.00000 100 -8.0297 2.00000 101 -8.0068 2.00000 102 -7.9690 2.00000 103 -7.9316 2.00000 104 -7.8254 2.00000 105 -7.8089 2.00000 106 -7.7555 2.00000 107 -7.7429 2.00000 108 -7.7002 2.00000 109 -7.6500 2.00000 110 -7.5376 2.00000 111 -7.4959 2.00000 112 -7.4903 2.00000 113 -7.4513 2.00000 114 -7.4433 2.00000 115 -7.0743 2.00000 116 -7.0292 2.00000 117 -6.8279 2.00000 118 -6.8171 2.00000 119 -6.7323 2.00000 120 -6.7128 2.00000 121 -6.6859 2.00000 122 -6.6395 2.00000 123 -6.4204 2.00000 124 -6.4090 2.00000 125 -6.3434 2.00000 126 -6.3302 2.00000 127 -6.2846 2.00000 128 -6.2014 2.00000 129 -6.1770 2.00000 130 -6.1628 2.00000 131 -6.0883 2.00000 132 -6.0652 2.00000 133 -5.3929 2.00000 134 -5.3619 2.00000 135 -5.3014 2.00000 136 -5.2156 2.00000 137 -5.0120 2.00000 138 -4.9760 2.00000 139 -4.8340 2.00000 140 -4.7990 2.00000 141 -4.5020 2.00000 142 -4.5016 2.00000 143 -4.3683 2.00000 144 -4.3125 2.00000 145 -4.2738 2.00000 146 -4.2297 2.00000 147 -3.9467 2.00000 148 -3.9399 2.00000 149 -3.7857 2.00000 150 -3.7727 2.00000 151 -3.7027 2.00000 152 -3.7012 2.00000 153 -3.5228 2.00000 154 -3.4557 2.00000 155 -2.4383 2.00000 156 -2.4087 2.00000 157 -2.2264 2.00000 158 -2.1754 2.00000 159 -1.9525 2.00000 160 -1.9403 2.00000 161 -1.1606 0.00000 162 -0.4487 0.00000 163 0.3445 0.00000 164 0.4528 0.00000 165 0.7452 0.00000 166 1.1725 0.00000 167 1.5013 0.00000 168 1.6360 0.00000 169 1.8096 0.00000 170 1.8588 0.00000 171 2.1887 0.00000 172 2.3517 0.00000 173 2.4715 0.00000 174 2.4843 0.00000 175 2.5940 0.00000 176 2.7373 0.00000 177 2.7829 0.00000 178 2.9185 0.00000 179 3.0800 0.00000 180 3.0915 0.00000 181 3.1343 0.00000 182 3.1634 0.00000 183 3.3057 0.00000 184 3.3824 0.00000 185 3.3869 0.00000 186 3.4924 0.00000 187 3.5345 0.00000 188 3.6854 0.00000 189 3.7877 0.00000 190 3.8386 0.00000 191 3.9068 0.00000 192 4.0481 0.00000 193 4.1997 0.00000 194 4.2528 0.00000 195 4.3129 0.00000 196 4.3722 0.00000 197 4.4546 0.00000 198 4.5250 0.00000 199 4.6323 0.00000 200 4.6443 0.00000 201 4.8134 0.00000 202 4.8201 0.00000 203 4.8853 0.00000 204 4.9974 0.00000 205 5.0263 0.00000 206 5.1252 0.00000 207 5.1621 0.00000 208 5.2249 0.00000 209 5.3019 0.00000 210 5.4097 0.00000 211 5.4295 0.00000 212 5.5004 0.00000 213 5.5473 0.00000 214 5.5644 0.00000 215 5.6625 0.00000 216 5.6844 0.00000 217 5.7557 0.00000 218 5.7946 0.00000 219 5.8069 0.00000 220 5.8552 0.00000 221 5.9068 0.00000 222 5.9358 0.00000 223 6.0261 0.00000 224 6.0390 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5137 2.00000 3 -26.3512 2.00000 4 -26.3512 2.00000 5 -25.6675 2.00000 6 -25.6675 2.00000 7 -25.5372 2.00000 8 -25.5372 2.00000 9 -25.2174 2.00000 10 -25.2174 2.00000 11 -25.0766 2.00000 12 -25.0766 2.00000 13 -24.6103 2.00000 14 -24.6103 2.00000 15 -24.4249 2.00000 16 -24.4249 2.00000 17 -24.3716 2.00000 18 -24.3716 2.00000 19 -24.3173 2.00000 20 -24.3173 2.00000 21 -24.0874 2.00000 22 -24.0874 2.00000 23 -23.3010 2.00000 24 -23.3010 2.00000 25 -23.1458 2.00000 26 -23.1458 2.00000 27 -22.1663 2.00000 28 -22.1663 2.00000 29 -21.8298 2.00000 30 -21.8298 2.00000 31 -21.5818 2.00000 32 -21.5818 2.00000 33 -21.2620 2.00000 34 -21.2620 2.00000 35 -20.3453 2.00000 36 -20.3453 2.00000 37 -20.2744 2.00000 38 -20.2744 2.00000 39 -20.0609 2.00000 40 -20.0609 2.00000 41 -14.6929 2.00000 42 -14.6929 2.00000 43 -14.2062 2.00000 44 -14.2062 2.00000 45 -13.6238 2.00000 46 -13.6238 2.00000 47 -13.4319 2.00000 48 -13.4319 2.00000 49 -12.9081 2.00000 50 -12.9081 2.00000 51 -12.8121 2.00000 52 -12.8121 2.00000 53 -12.6251 2.00000 54 -12.6251 2.00000 55 -11.9091 2.00000 56 -11.9091 2.00000 57 -11.6446 2.00000 58 -11.6446 2.00000 59 -11.4830 2.00000 60 -11.4830 2.00000 61 -11.2872 2.00000 62 -11.2872 2.00000 63 -10.9182 2.00000 64 -10.9182 2.00000 65 -10.7716 2.00000 66 -10.7716 2.00000 67 -10.7488 2.00000 68 -10.7488 2.00000 69 -10.5678 2.00000 70 -10.5678 2.00000 71 -10.2908 2.00000 72 -10.2908 2.00000 73 -10.0836 2.00000 74 -10.0836 2.00000 75 -10.0221 2.00000 76 -10.0221 2.00000 77 -9.8325 2.00000 78 -9.8325 2.00000 79 -9.7289 2.00000 80 -9.7289 2.00000 81 -9.6996 2.00000 82 -9.6996 2.00000 83 -9.5767 2.00000 84 -9.5767 2.00000 85 -8.9956 2.00000 86 -8.9956 2.00000 87 -8.6991 2.00000 88 -8.6991 2.00000 89 -8.5101 2.00000 90 -8.5101 2.00000 91 -8.4463 2.00000 92 -8.4463 2.00000 93 -8.3271 2.00000 94 -8.3271 2.00000 95 -8.1507 2.00000 96 -8.1507 2.00000 97 -8.0902 2.00000 98 -8.0902 2.00000 99 -8.0123 2.00000 100 -8.0123 2.00000 101 -7.9462 2.00000 102 -7.9462 2.00000 103 -7.8442 2.00000 104 -7.8442 2.00000 105 -7.7548 2.00000 106 -7.7548 2.00000 107 -7.7273 2.00000 108 -7.7273 2.00000 109 -7.5696 2.00000 110 -7.5696 2.00000 111 -7.4806 2.00000 112 -7.4806 2.00000 113 -7.4470 2.00000 114 -7.4470 2.00000 115 -7.0869 2.00000 116 -7.0869 2.00000 117 -6.8739 2.00000 118 -6.8739 2.00000 119 -6.7068 2.00000 120 -6.7068 2.00000 121 -6.6797 2.00000 122 -6.6797 2.00000 123 -6.4432 2.00000 124 -6.4432 2.00000 125 -6.3057 2.00000 126 -6.3057 2.00000 127 -6.2064 2.00000 128 -6.2064 2.00000 129 -6.1554 2.00000 130 -6.1554 2.00000 131 -6.0105 2.00000 132 -6.0105 2.00000 133 -5.3299 2.00000 134 -5.3299 2.00000 135 -5.2527 2.00000 136 -5.2527 2.00000 137 -5.0197 2.00000 138 -5.0197 2.00000 139 -4.8017 2.00000 140 -4.8017 2.00000 141 -4.4862 2.00000 142 -4.4862 2.00000 143 -4.3311 2.00000 144 -4.3311 2.00000 145 -4.2608 2.00000 146 -4.2608 2.00000 147 -3.9369 2.00000 148 -3.9369 2.00000 149 -3.7737 2.00000 150 -3.7737 2.00000 151 -3.7205 2.00000 152 -3.7205 2.00000 153 -3.4923 2.00000 154 -3.4923 2.00000 155 -2.4280 2.00000 156 -2.4280 2.00000 157 -2.2039 2.00000 158 -2.2039 2.00000 159 -1.9446 2.00000 160 -1.9446 2.00000 161 -1.0850 0.00000 162 -1.0850 0.00000 163 0.4090 0.00000 164 0.4090 0.00000 165 1.2315 0.00000 166 1.2315 0.00000 167 1.5763 0.00000 168 1.5763 0.00000 169 1.9041 0.00000 170 1.9041 0.00000 171 2.1660 0.00000 172 2.1660 0.00000 173 2.4834 0.00000 174 2.4834 0.00000 175 2.6578 0.00000 176 2.6578 0.00000 177 2.9081 0.00000 178 2.9081 0.00000 179 3.0181 0.00000 180 3.0181 0.00000 181 3.1146 0.00000 182 3.1146 0.00000 183 3.2389 0.00000 184 3.2389 0.00000 185 3.4262 0.00000 186 3.4262 0.00000 187 3.5992 0.00000 188 3.5992 0.00000 189 3.7426 0.00000 190 3.7426 0.00000 191 3.9331 0.00000 192 3.9331 0.00000 193 4.2880 0.00000 194 4.2880 0.00000 195 4.4053 0.00000 196 4.4053 0.00000 197 4.5047 0.00000 198 4.5047 0.00000 199 4.6166 0.00000 200 4.6166 0.00000 201 4.7814 0.00000 202 4.7814 0.00000 203 4.9449 0.00000 204 4.9449 0.00000 205 5.0154 0.00000 206 5.0154 0.00000 207 5.2024 0.00000 208 5.2024 0.00000 209 5.2292 0.00000 210 5.2292 0.00000 211 5.4528 0.00000 212 5.4528 0.00000 213 5.5373 0.00000 214 5.5373 0.00000 215 5.6255 0.00000 216 5.6255 0.00000 217 5.7075 0.00000 218 5.7075 0.00000 219 5.8435 0.00000 220 5.8435 0.00000 221 5.9274 0.00000 222 5.9274 0.00000 223 5.9845 0.00000 224 5.9845 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5117 2.00000 2 -28.5113 2.00000 3 -26.3520 2.00000 4 -26.3497 2.00000 5 -25.6615 2.00000 6 -25.6490 2.00000 7 -25.5606 2.00000 8 -25.5528 2.00000 9 -25.2149 2.00000 10 -25.1943 2.00000 11 -25.0988 2.00000 12 -25.0896 2.00000 13 -24.6761 2.00000 14 -24.6721 2.00000 15 -24.4256 2.00000 16 -24.4247 2.00000 17 -24.4227 2.00000 18 -24.4128 2.00000 19 -24.1983 2.00000 20 -24.1968 2.00000 21 -24.0774 2.00000 22 -24.0744 2.00000 23 -23.3086 2.00000 24 -23.2942 2.00000 25 -23.1472 2.00000 26 -23.1450 2.00000 27 -22.1649 2.00000 28 -22.1613 2.00000 29 -21.8686 2.00000 30 -21.8571 2.00000 31 -21.5688 2.00000 32 -21.5370 2.00000 33 -21.2818 2.00000 34 -21.2282 2.00000 35 -20.3603 2.00000 36 -20.3288 2.00000 37 -20.2895 2.00000 38 -20.2878 2.00000 39 -20.0788 2.00000 40 -20.0290 2.00000 41 -14.7645 2.00000 42 -14.7179 2.00000 43 -14.2145 2.00000 44 -14.1977 2.00000 45 -13.7386 2.00000 46 -13.7197 2.00000 47 -13.4067 2.00000 48 -13.3580 2.00000 49 -13.0812 2.00000 50 -13.0420 2.00000 51 -12.8082 2.00000 52 -12.7426 2.00000 53 -12.5489 2.00000 54 -12.5448 2.00000 55 -11.8605 2.00000 56 -11.7729 2.00000 57 -11.6824 2.00000 58 -11.6532 2.00000 59 -11.4455 2.00000 60 -11.3228 2.00000 61 -11.2985 2.00000 62 -11.1396 2.00000 63 -10.9722 2.00000 64 -10.8875 2.00000 65 -10.8100 2.00000 66 -10.8021 2.00000 67 -10.7486 2.00000 68 -10.6585 2.00000 69 -10.6005 2.00000 70 -10.4390 2.00000 71 -10.2401 2.00000 72 -10.2177 2.00000 73 -10.0785 2.00000 74 -10.0756 2.00000 75 -10.0325 2.00000 76 -9.9878 2.00000 77 -9.9753 2.00000 78 -9.9378 2.00000 79 -9.7323 2.00000 80 -9.6826 2.00000 81 -9.6820 2.00000 82 -9.6759 2.00000 83 -9.5523 2.00000 84 -9.5350 2.00000 85 -9.0751 2.00000 86 -9.0248 2.00000 87 -8.7499 2.00000 88 -8.7375 2.00000 89 -8.6163 2.00000 90 -8.5539 2.00000 91 -8.3943 2.00000 92 -8.3691 2.00000 93 -8.2885 2.00000 94 -8.2812 2.00000 95 -8.1668 2.00000 96 -8.1662 2.00000 97 -8.1033 2.00000 98 -8.0962 2.00000 99 -8.0503 2.00000 100 -8.0435 2.00000 101 -7.9799 2.00000 102 -7.9679 2.00000 103 -7.8804 2.00000 104 -7.8452 2.00000 105 -7.7712 2.00000 106 -7.7505 2.00000 107 -7.6618 2.00000 108 -7.6548 2.00000 109 -7.5888 2.00000 110 -7.5620 2.00000 111 -7.5546 2.00000 112 -7.4679 2.00000 113 -7.4502 2.00000 114 -7.4025 2.00000 115 -7.1757 2.00000 116 -7.0288 2.00000 117 -6.9799 2.00000 118 -6.7607 2.00000 119 -6.7335 2.00000 120 -6.7197 2.00000 121 -6.6728 2.00000 122 -6.6478 2.00000 123 -6.4655 2.00000 124 -6.3797 2.00000 125 -6.3505 2.00000 126 -6.2822 2.00000 127 -6.2635 2.00000 128 -6.2218 2.00000 129 -6.1788 2.00000 130 -6.1697 2.00000 131 -6.0781 2.00000 132 -6.0669 2.00000 133 -5.4202 2.00000 134 -5.3373 2.00000 135 -5.2892 2.00000 136 -5.1928 2.00000 137 -5.0180 2.00000 138 -4.9535 2.00000 139 -4.8444 2.00000 140 -4.8330 2.00000 141 -4.5366 2.00000 142 -4.4263 2.00000 143 -4.3916 2.00000 144 -4.3314 2.00000 145 -4.2537 2.00000 146 -4.2336 2.00000 147 -3.9472 2.00000 148 -3.9327 2.00000 149 -3.8271 2.00000 150 -3.7446 2.00000 151 -3.7141 2.00000 152 -3.7119 2.00000 153 -3.5036 2.00000 154 -3.4542 2.00000 155 -2.4480 2.00000 156 -2.4088 2.00000 157 -2.2344 2.00000 158 -2.1613 2.00000 159 -1.9526 2.00000 160 -1.9361 2.00000 161 -0.8908 0.00000 162 -0.7481 0.00000 163 0.2211 0.00000 164 0.3160 0.00000 165 0.9340 0.00000 166 1.0806 0.00000 167 1.5369 0.00000 168 1.6924 0.00000 169 2.0590 0.00000 170 2.1000 0.00000 171 2.1557 0.00000 172 2.2988 0.00000 173 2.4761 0.00000 174 2.5613 0.00000 175 2.6611 0.00000 176 2.6779 0.00000 177 2.8350 0.00000 178 2.9293 0.00000 179 3.0012 0.00000 180 3.1251 0.00000 181 3.1438 0.00000 182 3.1691 0.00000 183 3.2534 0.00000 184 3.2663 0.00000 185 3.3427 0.00000 186 3.4436 0.00000 187 3.5875 0.00000 188 3.6209 0.00000 189 3.7154 0.00000 190 3.7176 0.00000 191 3.9116 0.00000 192 3.9374 0.00000 193 4.1725 0.00000 194 4.1817 0.00000 195 4.3390 0.00000 196 4.4046 0.00000 197 4.5070 0.00000 198 4.5145 0.00000 199 4.6756 0.00000 200 4.7003 0.00000 201 4.8047 0.00000 202 4.8615 0.00000 203 4.8703 0.00000 204 4.9911 0.00000 205 5.0065 0.00000 206 5.0131 0.00000 207 5.0635 0.00000 208 5.2043 0.00000 209 5.2577 0.00000 210 5.3657 0.00000 211 5.4174 0.00000 212 5.4972 0.00000 213 5.6116 0.00000 214 5.6136 0.00000 215 5.6624 0.00000 216 5.6679 0.00000 217 5.7105 0.00000 218 5.7308 0.00000 219 5.7768 0.00000 220 5.8453 0.00000 221 5.8810 0.00000 222 5.8841 0.00000 223 5.9480 0.00000 224 6.0152 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.009 -0.001 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289034 Edisp (eV): -5.31676 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78834.86105 79243.61698-85754.42801 -393.69474 387.10244 322.46097 Hartree 83619.26595 83957.75009-77996.49768 -200.93014 188.40336 187.06803 E(xc) -1470.72090 -1470.06473 -1473.72271 -0.94476 1.03900 0.86926 Local ************************159386.66390 557.79358 -536.04132 -482.57611 n-local -842.95692 -835.49694 -856.90762 -2.88417 0.80953 1.11049 augment 207.30207 208.71390 219.89779 2.35985 -2.55600 -1.64897 Kinetic 6070.89449 6077.79956 6264.87416 38.76624 -38.31888 -28.26341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72916 -6.48605 -5.85468 0.08304 -0.11021 -0.01264 ------------------------------------------------------------------------------------- Total 3.00544 0.83974 -3.23622 0.54890 0.32792 -0.99237 in kB 2.59430 0.72487 -2.79351 0.47382 0.28306 -0.85662 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 0.150E+01 0.145E+03 -.276E+01 -.995E+00 -.147E+03 -.628E+00 -.528E+00 0.151E+01 -.316E-03 0.530E-04 -.149E-02 0.338E+01 0.150E+01 0.145E+03 -.276E+01 -.995E+00 -.147E+03 -.628E+00 -.528E+00 0.151E+01 -.316E-03 0.530E-04 -.149E-02 -.138E+00 0.465E+00 -.279E+03 -.863E-01 -.110E+01 0.278E+03 0.224E+00 0.638E+00 0.107E+01 0.274E-03 0.116E-03 -.555E-03 -.138E+00 0.465E+00 -.279E+03 -.863E-01 -.110E+01 0.278E+03 0.224E+00 0.638E+00 0.107E+01 0.274E-03 0.116E-03 -.555E-03 -.924E+01 -.622E+01 -.290E+03 0.792E+01 0.776E+01 0.284E+03 0.132E+01 -.154E+01 0.590E+01 -.134E-02 -.106E-02 -.426E-02 0.530E+01 0.294E+01 0.993E+03 -.650E+01 -.580E+01 -.999E+03 0.119E+01 0.285E+01 0.615E+01 -.125E-02 0.257E-02 -.263E-02 -.924E+01 -.622E+01 -.290E+03 0.792E+01 0.776E+01 0.284E+03 0.132E+01 -.154E+01 0.590E+01 -.134E-02 -.106E-02 -.426E-02 0.530E+01 0.294E+01 0.993E+03 -.650E+01 -.580E+01 -.999E+03 0.119E+01 0.285E+01 0.615E+01 -.125E-02 0.257E-02 -.263E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.218E+02 0.991E+01 0.530E-02 -.194E-02 -.675E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.555E-02 0.369E-02 -.231E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.357E+02 0.218E+02 0.991E+01 0.530E-02 -.194E-02 -.675E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.555E-02 0.369E-02 -.231E-02 -.144E+02 -.881E+02 -.861E+03 0.162E+02 0.989E+02 0.892E+03 -.177E+01 -.107E+02 -.305E+02 0.289E-03 0.567E-03 -.473E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.330E+02 -.607E-02 0.657E-02 -.725E-03 -.144E+02 -.881E+02 -.861E+03 0.162E+02 0.989E+02 0.892E+03 -.177E+01 -.107E+02 -.305E+02 0.289E-03 0.567E-03 -.473E-02 -.142E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.129E+04 -.294E+01 0.422E+02 0.330E+02 -.607E-02 0.657E-02 -.725E-03 0.604E+01 -.203E+03 0.325E+02 -.808E+01 0.244E+03 -.632E+02 0.205E+01 -.410E+02 0.306E+02 -.366E-02 0.408E-03 -.974E-02 0.611E+02 0.984E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.424E-02 0.412E-02 -.419E-02 0.604E+01 -.203E+03 0.325E+02 -.808E+01 0.244E+03 -.632E+02 0.205E+01 -.410E+02 0.306E+02 -.366E-02 0.408E-03 -.974E-02 0.611E+02 0.984E+02 0.482E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.424E-02 0.412E-02 -.419E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 0.457E-02 0.205E-02 -.394E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.715E+01 -.101E-01 -.101E-02 -.539E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 0.457E-02 0.205E-02 -.394E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.715E+01 -.101E-01 -.101E-02 -.539E-02 -.604E+01 -.164E+02 0.197E+03 -.856E+01 0.105E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.324E-02 -.211E-03 -.393E-02 0.168E+02 0.305E+02 0.596E+03 -.789E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 -.344E-02 0.714E-02 -.539E-02 -.604E+01 -.164E+02 0.197E+03 -.856E+01 0.105E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.324E-02 -.211E-03 -.393E-02 0.168E+02 0.305E+02 0.596E+03 -.789E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 -.344E-02 0.714E-02 -.539E-02 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.500E+02 -.737E+02 -.356E+02 0.995E+01 -.198E+02 -.108E-02 0.552E-02 -.711E-02 0.446E+02 -.548E+02 0.734E+03 -.675E+02 0.620E+02 -.722E+03 0.229E+02 -.718E+01 -.116E+02 -.759E-02 -.488E-02 -.490E-02 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.500E+02 -.737E+02 -.356E+02 0.995E+01 -.198E+02 -.108E-02 0.552E-02 -.711E-02 0.446E+02 -.548E+02 0.734E+03 -.675E+02 0.620E+02 -.722E+03 0.229E+02 -.718E+01 -.116E+02 -.759E-02 -.488E-02 -.490E-02 0.552E+02 -.293E+02 0.172E+03 -.760E+02 0.386E+02 -.141E+03 0.208E+02 -.930E+01 -.309E+02 -.626E-02 -.650E-02 -.337E-02 -.576E+02 -.951E+01 0.519E+03 0.438E+02 -.360E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 0.313E-02 -.303E-02 -.652E-02 0.552E+02 -.293E+02 0.172E+03 -.760E+02 0.386E+02 -.141E+03 0.208E+02 -.930E+01 -.309E+02 -.626E-02 -.650E-02 -.337E-02 -.576E+02 -.951E+01 0.519E+03 0.438E+02 -.360E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 0.313E-02 -.303E-02 -.652E-02 0.311E+01 -.706E+01 -.757E+03 -.209E+02 0.860E+01 0.785E+03 0.178E+02 -.151E+01 -.280E+02 -.514E-03 -.638E-02 -.411E-02 0.321E+02 0.713E+01 -.109E+04 -.527E+02 0.943E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.325E-04 0.654E-03 -.671E-03 0.311E+01 -.706E+01 -.757E+03 -.209E+02 0.860E+01 0.785E+03 0.178E+02 -.151E+01 -.280E+02 -.514E-03 -.638E-02 -.411E-02 0.321E+02 0.713E+01 -.109E+04 -.527E+02 0.943E+01 0.111E+04 0.206E+02 -.166E+02 -.279E+02 -.325E-04 0.654E-03 -.671E-03 0.211E+01 0.551E+00 -.786E+03 0.144E+02 0.208E+01 0.813E+03 -.166E+02 -.261E+01 -.268E+02 0.621E-02 -.326E-02 -.833E-03 -.329E+02 0.957E+01 -.108E+04 0.551E+02 0.783E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 0.930E-02 -.515E-02 0.328E-02 0.211E+01 0.551E+00 -.786E+03 0.144E+02 0.208E+01 0.813E+03 -.166E+02 -.261E+01 -.268E+02 0.621E-02 -.326E-02 -.833E-03 -.329E+02 0.957E+01 -.108E+04 0.551E+02 0.783E+01 0.111E+04 -.222E+02 -.174E+02 -.268E+02 0.930E-02 -.515E-02 0.328E-02 -.321E+02 -.308E+02 -.110E+04 0.586E+02 0.342E+02 0.107E+04 -.266E+02 -.344E+01 0.326E+02 0.866E-02 -.750E-02 0.326E-02 0.590E+01 -.909E+01 -.395E+03 -.457E+01 0.244E+02 0.419E+03 -.133E+01 -.154E+02 -.247E+02 0.367E-02 0.298E-02 -.107E-02 -.321E+02 -.308E+02 -.110E+04 0.586E+02 0.342E+02 0.107E+04 -.266E+02 -.344E+01 0.326E+02 0.866E-02 -.750E-02 0.326E-02 0.590E+01 -.909E+01 -.395E+03 -.457E+01 0.244E+02 0.419E+03 -.133E+01 -.154E+02 -.247E+02 0.367E-02 0.298E-02 -.107E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 -.171E-03 -.836E-04 -.561E-03 0.159E+01 0.121E+02 0.173E+03 0.145E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 0.128E-03 -.148E-03 -.118E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 -.171E-03 -.836E-04 -.561E-03 0.159E+01 0.121E+02 0.173E+03 0.145E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 0.128E-03 -.148E-03 -.118E-02 -.494E+02 0.308E+02 -.428E+01 0.556E+02 -.352E+02 0.759E+01 -.615E+01 0.443E+01 -.329E+01 -.941E-04 -.949E-04 -.495E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.225E+01 0.470E-03 -.175E-03 -.283E-03 -.494E+02 0.308E+02 -.428E+01 0.556E+02 -.352E+02 0.759E+01 -.615E+01 0.443E+01 -.329E+01 -.941E-04 -.949E-04 -.495E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.225E+01 0.470E-03 -.175E-03 -.283E-03 0.561E+02 0.506E+02 0.579E+02 -.621E+02 -.556E+02 -.609E+02 0.598E+01 0.498E+01 0.295E+01 -.164E-03 0.287E-03 -.982E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.290E+00 0.139E-03 0.454E-03 -.561E-03 0.561E+02 0.506E+02 0.579E+02 -.621E+02 -.556E+02 -.609E+02 0.598E+01 0.498E+01 0.295E+01 -.164E-03 0.287E-03 -.982E-03 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.607E+01 -.387E+01 -.290E+00 0.139E-03 0.454E-03 -.561E-03 0.256E+02 -.584E+02 0.221E+02 -.285E+02 0.658E+02 -.226E+02 0.291E+01 -.734E+01 0.576E+00 -.366E-04 -.174E-05 -.834E-03 -.919E+01 0.225E+02 0.190E+03 0.983E+01 -.281E+02 -.195E+03 -.620E+00 0.550E+01 0.475E+01 -.836E-03 -.137E-04 -.464E-03 0.256E+02 -.584E+02 0.221E+02 -.285E+02 0.658E+02 -.226E+02 0.291E+01 -.734E+01 0.576E+00 -.366E-04 -.174E-05 -.834E-03 -.919E+01 0.225E+02 0.190E+03 0.983E+01 -.281E+02 -.195E+03 -.620E+00 0.550E+01 0.475E+01 -.836E-03 -.137E-04 -.464E-03 -.683E+02 -.190E+02 0.733E+02 0.756E+02 0.203E+02 -.763E+02 -.727E+01 -.136E+01 0.302E+01 -.919E-04 -.315E-03 -.750E-03 0.812E+00 -.251E+01 0.161E+03 -.415E+01 0.305E+01 -.166E+03 0.335E+01 -.536E+00 0.468E+01 0.110E-03 -.391E-03 -.590E-03 -.683E+02 -.190E+02 0.733E+02 0.756E+02 0.203E+02 -.763E+02 -.727E+01 -.136E+01 0.302E+01 -.919E-04 -.315E-03 -.750E-03 0.812E+00 -.251E+01 0.161E+03 -.415E+01 0.305E+01 -.166E+03 0.335E+01 -.536E+00 0.468E+01 0.110E-03 -.391E-03 -.590E-03 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.383E+01 -.237E-03 -.700E-04 -.575E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.395E+01 0.162E+01 0.226E-03 -.884E-04 -.875E-03 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.383E+01 -.237E-03 -.700E-04 -.575E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.395E+01 0.162E+01 0.226E-03 -.884E-04 -.875E-03 0.268E+01 -.210E+02 -.409E+02 -.383E+01 0.253E+02 0.352E+02 0.116E+01 -.427E+01 0.565E+01 -.908E-04 -.387E-03 -.836E-03 0.162E+02 0.627E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.342E+00 0.720E+01 0.246E+01 0.166E-03 0.223E-03 0.244E-04 0.268E+01 -.210E+02 -.409E+02 -.383E+01 0.253E+02 0.352E+02 0.116E+01 -.427E+01 0.565E+01 -.908E-04 -.387E-03 -.836E-03 0.162E+02 0.627E+02 -.149E+03 -.165E+02 -.700E+02 0.146E+03 0.342E+00 0.720E+01 0.246E+01 0.166E-03 0.223E-03 0.244E-04 -.491E+02 0.136E+02 -.104E+03 0.554E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.483E-03 -.906E-04 -.523E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.207E-03 0.661E-04 -.823E-04 -.491E+02 0.136E+02 -.104E+03 0.554E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 -.483E-03 -.906E-04 -.523E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.220E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.207E-03 0.661E-04 -.823E-04 0.473E+02 0.156E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.598E+01 0.400E+01 0.154E+01 0.315E-03 -.156E-03 -.378E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 0.398E-04 -.629E-04 -.157E-03 0.473E+02 0.156E+02 -.106E+03 -.533E+02 -.196E+02 0.104E+03 0.598E+01 0.400E+01 0.154E+01 0.315E-03 -.156E-03 -.378E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.653E+01 -.237E+01 0.315E+01 0.398E-04 -.629E-04 -.157E-03 -.324E+01 -.140E+02 -.484E+02 0.434E+01 0.178E+02 0.432E+02 -.113E+01 -.381E+01 0.522E+01 0.560E-03 -.184E-03 -.471E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.735E-01 0.746E+01 0.211E+01 0.338E-03 0.221E-05 0.290E-03 -.324E+01 -.140E+02 -.484E+02 0.434E+01 0.178E+02 0.432E+02 -.113E+01 -.381E+01 0.522E+01 0.560E-03 -.184E-03 -.471E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.735E-01 0.746E+01 0.211E+01 0.338E-03 0.221E-05 0.290E-03 0.581E+02 -.569E+02 -.208E+03 -.640E+02 0.626E+02 0.210E+03 0.591E+01 -.569E+01 -.195E+01 0.223E-03 -.310E-03 0.467E-03 0.388E+02 0.106E+02 -.356E+01 -.454E+02 -.122E+02 -.514E+00 0.665E+01 0.158E+01 0.404E+01 -.131E-04 0.435E-04 -.659E-03 0.581E+02 -.569E+02 -.208E+03 -.640E+02 0.626E+02 0.210E+03 0.591E+01 -.569E+01 -.195E+01 0.223E-03 -.310E-03 0.467E-03 0.388E+02 0.106E+02 -.356E+01 -.454E+02 -.122E+02 -.514E+00 0.665E+01 0.158E+01 0.404E+01 -.131E-04 0.435E-04 -.659E-03 -.715E+01 0.530E+02 -.246E+03 0.786E+01 -.587E+02 0.253E+03 -.720E+00 0.573E+01 -.618E+01 0.758E-03 -.153E-03 -.102E-03 -.331E+02 0.223E+02 -.611E+01 0.394E+02 -.250E+02 0.222E+01 -.632E+01 0.271E+01 0.386E+01 -.670E-05 0.428E-03 -.397E-03 -.715E+01 0.530E+02 -.246E+03 0.786E+01 -.587E+02 0.253E+03 -.720E+00 0.573E+01 -.618E+01 0.758E-03 -.153E-03 -.102E-03 -.331E+02 0.223E+02 -.611E+01 0.394E+02 -.250E+02 0.222E+01 -.632E+01 0.271E+01 0.386E+01 -.670E-05 0.428E-03 -.397E-03 ----------------------------------------------------------------------------------------------- 0.164E+00 0.356E+02 0.151E+03 -.469E-12 -.355E-12 -.316E-11 -.145E+00 -.356E+02 -.151E+03 -.246E-01 -.114E-01 -.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20738 -0.12990 15.13921 -0.006207 -0.000658 0.007057 3.39785 4.82040 15.13921 -0.006207 -0.000658 0.007057 6.93888 9.13939 21.22294 -0.003496 -0.001795 -0.000121 3.33365 4.18909 21.22294 -0.003496 -0.001795 -0.000121 3.24019 8.19500 19.00841 0.013063 -0.000724 -0.018416 3.83472 1.51263 12.62667 -0.017177 -0.001018 0.040226 6.84543 3.24471 19.00841 0.013063 -0.000724 -0.018416 0.22948 6.46293 12.62667 -0.017177 -0.001018 0.040226 0.88021 2.45648 18.78732 -0.018518 0.010750 0.008458 6.34172 7.40044 12.30802 0.016052 -0.017513 -0.007436 4.48545 7.40677 18.78732 -0.018518 0.010750 0.008458 2.73649 2.45014 12.30802 0.016052 -0.017513 -0.007436 3.32034 8.74091 20.48057 0.004960 -0.002564 0.004151 3.91785 0.35481 11.77130 0.005594 0.011908 0.009641 6.92557 3.79062 20.48057 0.004960 -0.002564 0.004151 0.31261 5.30511 11.77130 0.005594 0.011908 0.009641 3.11074 9.34304 18.14001 0.006931 -0.006621 0.012980 3.58894 0.99358 14.09896 0.007676 0.007440 -0.031774 6.71598 4.39274 18.14001 0.006931 -0.006621 0.012980 -0.01630 5.94388 14.09896 0.007676 0.007440 -0.031774 2.07678 7.27854 18.94946 -0.008721 -0.007317 0.000195 5.13638 2.27946 12.70401 0.002847 -0.007526 -0.007658 5.68202 2.32824 18.94946 -0.008721 -0.007317 0.000195 1.53115 7.22975 12.70401 0.002847 -0.007526 -0.007658 1.13563 0.61425 16.57150 0.011430 -0.009723 0.000864 5.44065 8.78916 14.21052 0.011177 -0.010301 -0.006061 4.74086 5.56454 16.57150 0.011430 -0.009723 0.000864 1.83541 3.83887 14.21052 0.011177 -0.010301 -0.006061 1.85835 5.15060 16.63891 -0.013813 -0.013701 -0.009164 4.90797 4.59982 13.88614 0.010465 0.025233 0.008128 5.46359 0.20031 16.63891 -0.013813 -0.013701 -0.009164 1.30273 9.55012 13.88614 0.010465 0.025233 0.008128 0.54015 7.71071 15.88541 0.004184 -0.008436 -0.020296 6.71927 1.88429 14.64576 0.001475 -0.004257 0.007902 4.14538 2.76041 15.88541 0.004184 -0.008436 -0.020296 3.11403 6.83458 14.64576 0.001475 -0.004257 0.007902 1.26374 0.58876 20.65460 -0.004528 0.007759 -0.009794 1.24120 7.88236 21.99213 -0.000181 0.006858 0.004204 4.86897 5.53905 20.65460 -0.004528 0.007759 -0.009794 4.84644 2.93207 21.99213 -0.000181 0.006858 0.004204 1.75757 5.50440 20.76812 0.009300 -0.000118 0.004266 1.83510 2.91532 21.98334 -0.016616 0.003141 -0.008807 5.36280 0.55410 20.76812 0.009300 -0.000118 0.004266 5.44033 7.86562 21.98334 -0.016616 0.003141 -0.008807 3.42726 5.11966 23.15205 -0.011770 0.016673 -0.009931 3.30107 3.38378 19.39328 0.003415 -0.001873 -0.005670 7.03249 0.16937 23.15205 -0.011770 0.016673 -0.009931 6.90631 8.33407 19.39328 0.003415 -0.001873 -0.005670 0.93762 1.34597 17.18233 -0.001638 0.004970 0.003256 5.77196 8.25596 13.37416 0.004400 -0.005142 0.007144 4.54286 6.29626 17.18233 -0.001638 0.004970 0.003256 2.16672 3.30567 13.37416 0.004400 -0.005142 0.007144 1.85996 0.10222 16.98103 -0.008679 0.007429 -0.000125 4.75584 9.44277 13.91247 -0.005516 0.005495 0.001505 5.46520 5.05252 16.98103 -0.008679 0.007429 -0.000125 1.15061 4.49248 13.91247 -0.005516 0.005495 0.001505 1.14464 4.58236 16.29070 0.021732 0.012072 0.007919 5.75904 5.12756 13.91916 0.001863 -0.002676 0.001280 4.74987 9.53266 16.29070 0.021732 0.012072 0.007919 2.15380 0.17726 13.91916 0.001863 -0.002676 0.001280 1.47921 6.05970 16.55605 0.007794 -0.006374 0.002161 5.00717 3.83808 13.24351 0.005004 -0.014277 -0.013740 5.08444 1.10941 16.55605 0.007794 -0.006374 0.002161 1.40194 8.78838 13.24351 0.005004 -0.014277 -0.013740 1.43698 7.87409 15.50889 -0.002850 -0.001362 0.006401 6.11678 1.99262 13.80362 0.003576 0.001272 0.001028 5.04221 2.92380 15.50889 -0.002850 -0.001362 0.006401 2.51154 6.94291 13.80362 0.003576 0.001272 0.001028 0.18600 7.02765 15.17910 0.003740 0.010949 0.010749 0.34048 2.36561 14.43759 0.001464 0.002034 0.000243 3.79124 2.07735 15.17910 0.003740 0.010949 0.010749 3.94571 7.31591 14.43759 0.001464 0.002034 0.000243 1.10892 1.18456 19.85751 -0.001286 -0.012612 0.008760 1.20487 6.94620 21.65875 -0.000942 -0.007542 -0.006085 4.71415 6.13485 19.85751 -0.001286 -0.012612 0.008760 4.81010 1.99591 21.65875 -0.000942 -0.007542 -0.006085 2.08533 0.06076 20.45679 -0.005499 0.000673 0.000076 2.08310 8.19767 21.55678 -0.002707 0.000771 0.003078 5.69057 5.01105 20.45679 -0.005499 0.000673 0.000076 5.68834 3.24738 21.55678 -0.002707 0.000771 0.003078 0.94848 4.95976 20.54787 -0.008178 -0.003738 -0.003781 0.98633 3.21554 21.56200 0.007365 -0.000113 0.002109 4.55372 0.00946 20.54787 -0.008178 -0.003738 -0.003781 4.59156 8.16584 21.56200 0.007365 -0.000113 0.002109 1.92515 6.10114 19.95646 -0.002421 0.002214 -0.009889 1.84033 1.96531 21.69953 -0.000744 0.001556 -0.000329 5.53038 1.15085 19.95646 -0.002421 0.002214 -0.009889 5.44556 6.91561 21.69953 -0.000744 0.001556 -0.000329 2.73698 5.75923 23.39856 0.001276 0.004416 -0.003626 2.47965 3.17936 18.88750 -0.000634 -0.000286 -0.000887 6.34222 0.80893 23.39856 0.001276 0.004416 -0.003626 6.08489 8.12966 18.88750 -0.000634 -0.000286 -0.000887 -0.11910 -0.47754 23.87570 -0.015823 -0.001138 0.005982 0.48252 7.98895 18.90581 -0.008840 0.005795 0.003825 3.48613 4.47275 23.87570 -0.015823 -0.001138 0.005982 4.08776 3.03866 18.90581 -0.008840 0.005795 0.003825 ----------------------------------------------------------------------------------- total drift: -0.005138 0.000363 -0.004895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7879886433 eV energy without entropy= -504.7879886429 energy(sigma->0) = -504.78798864 d Force = 0.2115314E-03[ 0.184E-03, 0.239E-03] d Energy = 0.2159132E-03-0.438E-05 d Force =-0.1699288E+01[-0.170E+01,-0.170E+01] d Ewald =-0.1699288E+01-0.893E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000216 1 .order -0.000212 -0.000239 -0.000184 (g-gl).g = 0.175E-02 g.g = 0.187E-02 gl.gl = 0.103E-02 g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho =-0.810E-04 gamma = 1.69302 trial = 0.13799 opt step = 0.55196 (harmonic = 0.60322) maximal distance =0.00270120 next E = -504.788295 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3017871E-03 (-0.1977686E-01) number of electron 320.0000005 magnetization augmentation part 24.2899464 magnetization free energy = -0.499470927285E+03 energy without entropy= -0.499470927285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3600874E-03 (-0.4254447E-03) number of electron 320.0000005 magnetization augmentation part 24.2903095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 1.0931 free energy = -0.499471287373E+03 energy without entropy= -0.499471287372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3912285E-04 (-0.1096468E-04) number of electron 320.0000005 magnetization augmentation part 24.2902328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 0.9862 1.9456 free energy = -0.499471248250E+03 energy without entropy= -0.499471248249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5369679E-05 (-0.5988460E-05) number of electron 320.0000005 magnetization augmentation part 24.2902328 magnetization free energy = -0.499471242880E+03 energy without entropy= -0.499471242880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6438 2 -41.6438 3 -44.6122 4 -44.6122 5-100.0743 6 -96.0386 7-100.0743 8 -96.0386 9 -79.8431 10 -75.7105 11 -79.8431 12 -75.7105 13 -80.1713 14 -75.3029 15 -80.1713 16 -75.3029 17 -79.4091 18 -76.1743 19 -79.4091 20 -76.1743 21 -79.7578 22 -75.9438 23 -79.7578 24 -75.9438 25 -78.5527 26 -77.0952 27 -78.5527 28 -77.0952 29 -78.4255 30 -76.6540 31 -78.4255 32 -76.6540 33 -77.5485 34 -77.2967 35 -77.5485 36 -77.2967 37 -80.7461 38 -80.7320 39 -80.7461 40 -80.7320 41 -80.7060 42 -80.5601 43 -80.7060 44 -80.5601 45 -81.6520 46 -79.8951 47 -81.6520 48 -79.8951 49 -42.4893 50 -39.3838 51 -42.4893 52 -39.3838 53 -42.3247 54 -40.5198 55 -42.3247 56 -40.5198 57 -42.2926 58 -39.8461 59 -42.2926 60 -39.8461 61 -41.8915 62 -39.7663 63 -41.8915 64 -39.7663 65 -41.3770 66 -39.7135 67 -41.3770 68 -39.7135 69 -40.0069 70 -41.0181 71 -40.0069 72 -41.0181 73 -43.7409 74 -44.1731 75 -43.7409 76 -44.1731 77 -44.1089 78 -44.1230 79 -44.1089 80 -44.1230 81 -44.0313 82 -44.0969 83 -44.0313 84 -44.0969 85 -43.4546 86 -44.0297 87 -43.4546 88 -44.0297 89 -45.5064 90 -43.2854 91 -45.5064 92 -43.2854 93 -45.4726 94 -43.2378 95 -45.4726 96 -43.2378 E-fermi : -1.7157 XC(G=0): -4.2261 alpha+bet : -3.1374 Fermi energy: -1.7156680298 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5226 2.00000 2 -28.5046 2.00000 3 -26.3536 2.00000 4 -26.3443 2.00000 5 -25.7180 2.00000 6 -25.6222 2.00000 7 -25.5181 2.00000 8 -25.4375 2.00000 9 -25.4132 2.00000 10 -25.1831 2.00000 11 -25.0607 2.00000 12 -25.0141 2.00000 13 -24.6163 2.00000 14 -24.6095 2.00000 15 -24.4366 2.00000 16 -24.4144 2.00000 17 -24.3832 2.00000 18 -24.3645 2.00000 19 -24.3236 2.00000 20 -24.3105 2.00000 21 -24.1378 2.00000 22 -24.0337 2.00000 23 -23.3165 2.00000 24 -23.2921 2.00000 25 -23.1528 2.00000 26 -23.1507 2.00000 27 -22.1683 2.00000 28 -22.1676 2.00000 29 -21.8326 2.00000 30 -21.8248 2.00000 31 -21.6303 2.00000 32 -21.5469 2.00000 33 -21.3125 2.00000 34 -21.2023 2.00000 35 -20.3804 2.00000 36 -20.3164 2.00000 37 -20.2944 2.00000 38 -20.2651 2.00000 39 -20.0969 2.00000 40 -20.0235 2.00000 41 -14.8354 2.00000 42 -14.4388 2.00000 43 -14.2158 2.00000 44 -14.1930 2.00000 45 -13.8558 2.00000 46 -13.7293 2.00000 47 -13.4637 2.00000 48 -13.1307 2.00000 49 -12.9569 2.00000 50 -12.8359 2.00000 51 -12.8257 2.00000 52 -12.8050 2.00000 53 -12.5973 2.00000 54 -12.5648 2.00000 55 -12.0594 2.00000 56 -11.8525 2.00000 57 -11.7688 2.00000 58 -11.6345 2.00000 59 -11.5801 2.00000 60 -11.3333 2.00000 61 -11.3029 2.00000 62 -11.2188 2.00000 63 -11.0348 2.00000 64 -10.8585 2.00000 65 -10.8205 2.00000 66 -10.7185 2.00000 67 -10.6988 2.00000 68 -10.6979 2.00000 69 -10.5846 2.00000 70 -10.4698 2.00000 71 -10.3976 2.00000 72 -10.2315 2.00000 73 -10.1616 2.00000 74 -10.0531 2.00000 75 -10.0284 2.00000 76 -10.0169 2.00000 77 -9.9753 2.00000 78 -9.7770 2.00000 79 -9.7546 2.00000 80 -9.7446 2.00000 81 -9.7380 2.00000 82 -9.6132 2.00000 83 -9.6017 2.00000 84 -9.4888 2.00000 85 -9.1767 2.00000 86 -8.8768 2.00000 87 -8.7263 2.00000 88 -8.6844 2.00000 89 -8.5033 2.00000 90 -8.4850 2.00000 91 -8.4789 2.00000 92 -8.3556 2.00000 93 -8.3504 2.00000 94 -8.3143 2.00000 95 -8.2089 2.00000 96 -8.1623 2.00000 97 -8.0882 2.00000 98 -8.0876 2.00000 99 -7.9675 2.00000 100 -7.9647 2.00000 101 -7.9018 2.00000 102 -7.8982 2.00000 103 -7.8888 2.00000 104 -7.8402 2.00000 105 -7.8133 2.00000 106 -7.8128 2.00000 107 -7.7454 2.00000 108 -7.7355 2.00000 109 -7.7174 2.00000 110 -7.5172 2.00000 111 -7.5110 2.00000 112 -7.4769 2.00000 113 -7.4474 2.00000 114 -7.3208 2.00000 115 -7.1430 2.00000 116 -6.9397 2.00000 117 -6.8029 2.00000 118 -6.7811 2.00000 119 -6.7675 2.00000 120 -6.7235 2.00000 121 -6.7076 2.00000 122 -6.6749 2.00000 123 -6.4946 2.00000 124 -6.4912 2.00000 125 -6.3348 2.00000 126 -6.3238 2.00000 127 -6.2289 2.00000 128 -6.2255 2.00000 129 -6.1770 2.00000 130 -6.0559 2.00000 131 -6.0357 2.00000 132 -5.9749 2.00000 133 -5.3862 2.00000 134 -5.3221 2.00000 135 -5.3219 2.00000 136 -5.2072 2.00000 137 -5.0387 2.00000 138 -4.9765 2.00000 139 -4.8551 2.00000 140 -4.7687 2.00000 141 -4.5129 2.00000 142 -4.4873 2.00000 143 -4.4312 2.00000 144 -4.2883 2.00000 145 -4.2698 2.00000 146 -4.1572 2.00000 147 -3.9345 2.00000 148 -3.9115 2.00000 149 -3.8100 2.00000 150 -3.8050 2.00000 151 -3.7034 2.00000 152 -3.6818 2.00000 153 -3.5674 2.00000 154 -3.4332 2.00000 155 -2.4722 2.00000 156 -2.4108 2.00000 157 -2.2544 2.00000 158 -2.1525 2.00000 159 -1.9539 2.00000 160 -1.9278 2.00000 161 -1.5060 0.00000 162 -0.2887 0.00000 163 0.0004 0.00000 164 0.3633 0.00000 165 1.0361 0.00000 166 1.2520 0.00000 167 1.5162 0.00000 168 1.8437 0.00000 169 1.9660 0.00000 170 1.9790 0.00000 171 1.9935 0.00000 172 2.2446 0.00000 173 2.4607 0.00000 174 2.5046 0.00000 175 2.6905 0.00000 176 2.7785 0.00000 177 2.8717 0.00000 178 2.9569 0.00000 179 2.9891 0.00000 180 3.0139 0.00000 181 3.0204 0.00000 182 3.1775 0.00000 183 3.2038 0.00000 184 3.2861 0.00000 185 3.3869 0.00000 186 3.4792 0.00000 187 3.5611 0.00000 188 3.7557 0.00000 189 3.7573 0.00000 190 3.7958 0.00000 191 3.8074 0.00000 192 3.9459 0.00000 193 4.1251 0.00000 194 4.1398 0.00000 195 4.1530 0.00000 196 4.2110 0.00000 197 4.2838 0.00000 198 4.4807 0.00000 199 4.5266 0.00000 200 4.6179 0.00000 201 4.7224 0.00000 202 4.9716 0.00000 203 4.9791 0.00000 204 5.0439 0.00000 205 5.1715 0.00000 206 5.2384 0.00000 207 5.2897 0.00000 208 5.2922 0.00000 209 5.3392 0.00000 210 5.3564 0.00000 211 5.4777 0.00000 212 5.5028 0.00000 213 5.5649 0.00000 214 5.5840 0.00000 215 5.6529 0.00000 216 5.6615 0.00000 217 5.7494 0.00000 218 5.7966 0.00000 219 5.8084 0.00000 220 5.8740 0.00000 221 5.8879 0.00000 222 5.9615 0.00000 223 5.9865 0.00000 224 6.0678 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5160 2.00000 2 -28.5070 2.00000 3 -26.3508 2.00000 4 -26.3462 2.00000 5 -25.6993 2.00000 6 -25.6535 2.00000 7 -25.4948 2.00000 8 -25.4563 2.00000 9 -25.3663 2.00000 10 -25.2519 2.00000 11 -25.0536 2.00000 12 -25.0314 2.00000 13 -24.6711 2.00000 14 -24.6591 2.00000 15 -24.4323 2.00000 16 -24.4296 2.00000 17 -24.4193 2.00000 18 -24.4173 2.00000 19 -24.2098 2.00000 20 -24.1786 2.00000 21 -24.1154 2.00000 22 -24.0383 2.00000 23 -23.3117 2.00000 24 -23.2993 2.00000 25 -23.1522 2.00000 26 -23.1512 2.00000 27 -22.1651 2.00000 28 -22.1644 2.00000 29 -21.8615 2.00000 30 -21.8607 2.00000 31 -21.5846 2.00000 32 -21.5426 2.00000 33 -21.2765 2.00000 34 -21.2245 2.00000 35 -20.3633 2.00000 36 -20.3263 2.00000 37 -20.2966 2.00000 38 -20.2870 2.00000 39 -20.0732 2.00000 40 -20.0366 2.00000 41 -14.8084 2.00000 42 -14.6316 2.00000 43 -14.2104 2.00000 44 -14.1985 2.00000 45 -13.8599 2.00000 46 -13.7814 2.00000 47 -13.3211 2.00000 48 -13.2595 2.00000 49 -13.0785 2.00000 50 -13.0205 2.00000 51 -12.7757 2.00000 52 -12.7484 2.00000 53 -12.5689 2.00000 54 -12.5032 2.00000 55 -11.9752 2.00000 56 -11.9259 2.00000 57 -11.5965 2.00000 58 -11.5227 2.00000 59 -11.4851 2.00000 60 -11.2819 2.00000 61 -11.2540 2.00000 62 -11.2280 2.00000 63 -10.9816 2.00000 64 -10.8724 2.00000 65 -10.8225 2.00000 66 -10.7787 2.00000 67 -10.7333 2.00000 68 -10.6403 2.00000 69 -10.5698 2.00000 70 -10.4796 2.00000 71 -10.2869 2.00000 72 -10.2145 2.00000 73 -10.1023 2.00000 74 -10.0714 2.00000 75 -10.0314 2.00000 76 -9.9943 2.00000 77 -9.9653 2.00000 78 -9.9650 2.00000 79 -9.7709 2.00000 80 -9.7560 2.00000 81 -9.6881 2.00000 82 -9.5814 2.00000 83 -9.5599 2.00000 84 -9.4618 2.00000 85 -9.1287 2.00000 86 -8.8857 2.00000 87 -8.8089 2.00000 88 -8.7059 2.00000 89 -8.5695 2.00000 90 -8.5434 2.00000 91 -8.3910 2.00000 92 -8.3612 2.00000 93 -8.3138 2.00000 94 -8.2807 2.00000 95 -8.2035 2.00000 96 -8.1284 2.00000 97 -8.0968 2.00000 98 -8.0911 2.00000 99 -8.0527 2.00000 100 -8.0282 2.00000 101 -8.0057 2.00000 102 -7.9674 2.00000 103 -7.9302 2.00000 104 -7.8245 2.00000 105 -7.8080 2.00000 106 -7.7540 2.00000 107 -7.7450 2.00000 108 -7.6983 2.00000 109 -7.6489 2.00000 110 -7.5410 2.00000 111 -7.4935 2.00000 112 -7.4894 2.00000 113 -7.4519 2.00000 114 -7.4422 2.00000 115 -7.0766 2.00000 116 -7.0306 2.00000 117 -6.8292 2.00000 118 -6.8188 2.00000 119 -6.7323 2.00000 120 -6.7122 2.00000 121 -6.6875 2.00000 122 -6.6413 2.00000 123 -6.4213 2.00000 124 -6.4101 2.00000 125 -6.3436 2.00000 126 -6.3294 2.00000 127 -6.2863 2.00000 128 -6.2001 2.00000 129 -6.1757 2.00000 130 -6.1645 2.00000 131 -6.0894 2.00000 132 -6.0664 2.00000 133 -5.3957 2.00000 134 -5.3651 2.00000 135 -5.3048 2.00000 136 -5.2190 2.00000 137 -5.0138 2.00000 138 -4.9779 2.00000 139 -4.8371 2.00000 140 -4.8021 2.00000 141 -4.5050 2.00000 142 -4.5045 2.00000 143 -4.3715 2.00000 144 -4.3146 2.00000 145 -4.2760 2.00000 146 -4.2330 2.00000 147 -3.9486 2.00000 148 -3.9414 2.00000 149 -3.7889 2.00000 150 -3.7751 2.00000 151 -3.7042 2.00000 152 -3.7026 2.00000 153 -3.5233 2.00000 154 -3.4566 2.00000 155 -2.4432 2.00000 156 -2.4141 2.00000 157 -2.2254 2.00000 158 -2.1751 2.00000 159 -1.9545 2.00000 160 -1.9421 2.00000 161 -1.1586 0.00000 162 -0.4471 0.00000 163 0.3465 0.00000 164 0.4558 0.00000 165 0.7474 0.00000 166 1.1742 0.00000 167 1.5017 0.00000 168 1.6384 0.00000 169 1.8067 0.00000 170 1.8610 0.00000 171 2.1892 0.00000 172 2.3527 0.00000 173 2.4714 0.00000 174 2.4835 0.00000 175 2.5943 0.00000 176 2.7393 0.00000 177 2.7827 0.00000 178 2.9156 0.00000 179 3.0811 0.00000 180 3.0919 0.00000 181 3.1368 0.00000 182 3.1658 0.00000 183 3.3036 0.00000 184 3.3829 0.00000 185 3.3868 0.00000 186 3.4908 0.00000 187 3.5330 0.00000 188 3.6842 0.00000 189 3.7854 0.00000 190 3.8389 0.00000 191 3.9010 0.00000 192 4.0464 0.00000 193 4.2001 0.00000 194 4.2473 0.00000 195 4.3088 0.00000 196 4.3704 0.00000 197 4.4528 0.00000 198 4.5235 0.00000 199 4.6289 0.00000 200 4.6449 0.00000 201 4.8135 0.00000 202 4.8172 0.00000 203 4.8835 0.00000 204 4.9979 0.00000 205 5.0252 0.00000 206 5.1238 0.00000 207 5.1601 0.00000 208 5.2237 0.00000 209 5.2992 0.00000 210 5.4071 0.00000 211 5.4285 0.00000 212 5.4991 0.00000 213 5.5453 0.00000 214 5.5668 0.00000 215 5.6604 0.00000 216 5.6825 0.00000 217 5.7548 0.00000 218 5.7936 0.00000 219 5.8061 0.00000 220 5.8552 0.00000 221 5.9053 0.00000 222 5.9378 0.00000 223 6.0266 0.00000 224 6.0381 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5137 2.00000 2 -28.5137 2.00000 3 -26.3488 2.00000 4 -26.3488 2.00000 5 -25.6646 2.00000 6 -25.6646 2.00000 7 -25.5356 2.00000 8 -25.5356 2.00000 9 -25.2146 2.00000 10 -25.2146 2.00000 11 -25.0740 2.00000 12 -25.0740 2.00000 13 -24.6114 2.00000 14 -24.6114 2.00000 15 -24.4256 2.00000 16 -24.4256 2.00000 17 -24.3733 2.00000 18 -24.3733 2.00000 19 -24.3179 2.00000 20 -24.3179 2.00000 21 -24.0812 2.00000 22 -24.0812 2.00000 23 -23.3047 2.00000 24 -23.3047 2.00000 25 -23.1518 2.00000 26 -23.1518 2.00000 27 -22.1680 2.00000 28 -22.1680 2.00000 29 -21.8301 2.00000 30 -21.8301 2.00000 31 -21.5865 2.00000 32 -21.5865 2.00000 33 -21.2616 2.00000 34 -21.2616 2.00000 35 -20.3447 2.00000 36 -20.3447 2.00000 37 -20.2786 2.00000 38 -20.2786 2.00000 39 -20.0613 2.00000 40 -20.0613 2.00000 41 -14.6895 2.00000 42 -14.6895 2.00000 43 -14.2047 2.00000 44 -14.2047 2.00000 45 -13.6209 2.00000 46 -13.6209 2.00000 47 -13.4298 2.00000 48 -13.4298 2.00000 49 -12.9040 2.00000 50 -12.9040 2.00000 51 -12.8102 2.00000 52 -12.8102 2.00000 53 -12.6225 2.00000 54 -12.6225 2.00000 55 -11.9067 2.00000 56 -11.9067 2.00000 57 -11.6452 2.00000 58 -11.6452 2.00000 59 -11.4817 2.00000 60 -11.4817 2.00000 61 -11.2857 2.00000 62 -11.2857 2.00000 63 -10.9219 2.00000 64 -10.9219 2.00000 65 -10.7751 2.00000 66 -10.7751 2.00000 67 -10.7522 2.00000 68 -10.7522 2.00000 69 -10.5666 2.00000 70 -10.5666 2.00000 71 -10.2886 2.00000 72 -10.2886 2.00000 73 -10.0822 2.00000 74 -10.0822 2.00000 75 -10.0227 2.00000 76 -10.0227 2.00000 77 -9.8299 2.00000 78 -9.8299 2.00000 79 -9.7289 2.00000 80 -9.7289 2.00000 81 -9.7008 2.00000 82 -9.7008 2.00000 83 -9.5784 2.00000 84 -9.5784 2.00000 85 -8.9976 2.00000 86 -8.9976 2.00000 87 -8.6985 2.00000 88 -8.6985 2.00000 89 -8.5087 2.00000 90 -8.5087 2.00000 91 -8.4454 2.00000 92 -8.4454 2.00000 93 -8.3249 2.00000 94 -8.3249 2.00000 95 -8.1503 2.00000 96 -8.1503 2.00000 97 -8.0915 2.00000 98 -8.0915 2.00000 99 -8.0114 2.00000 100 -8.0114 2.00000 101 -7.9465 2.00000 102 -7.9465 2.00000 103 -7.8424 2.00000 104 -7.8424 2.00000 105 -7.7538 2.00000 106 -7.7538 2.00000 107 -7.7256 2.00000 108 -7.7256 2.00000 109 -7.5723 2.00000 110 -7.5723 2.00000 111 -7.4769 2.00000 112 -7.4769 2.00000 113 -7.4485 2.00000 114 -7.4485 2.00000 115 -7.0897 2.00000 116 -7.0897 2.00000 117 -6.8753 2.00000 118 -6.8753 2.00000 119 -6.7062 2.00000 120 -6.7062 2.00000 121 -6.6809 2.00000 122 -6.6809 2.00000 123 -6.4450 2.00000 124 -6.4450 2.00000 125 -6.3045 2.00000 126 -6.3045 2.00000 127 -6.2054 2.00000 128 -6.2054 2.00000 129 -6.1578 2.00000 130 -6.1578 2.00000 131 -6.0114 2.00000 132 -6.0114 2.00000 133 -5.3327 2.00000 134 -5.3327 2.00000 135 -5.2560 2.00000 136 -5.2560 2.00000 137 -5.0214 2.00000 138 -5.0214 2.00000 139 -4.8048 2.00000 140 -4.8048 2.00000 141 -4.4895 2.00000 142 -4.4895 2.00000 143 -4.3339 2.00000 144 -4.3339 2.00000 145 -4.2631 2.00000 146 -4.2631 2.00000 147 -3.9385 2.00000 148 -3.9385 2.00000 149 -3.7762 2.00000 150 -3.7762 2.00000 151 -3.7226 2.00000 152 -3.7226 2.00000 153 -3.4929 2.00000 154 -3.4929 2.00000 155 -2.4331 2.00000 156 -2.4331 2.00000 157 -2.2032 2.00000 158 -2.2032 2.00000 159 -1.9465 2.00000 160 -1.9465 2.00000 161 -1.0828 0.00000 162 -1.0828 0.00000 163 0.4109 0.00000 164 0.4109 0.00000 165 1.2321 0.00000 166 1.2321 0.00000 167 1.5778 0.00000 168 1.5778 0.00000 169 1.9035 0.00000 170 1.9035 0.00000 171 2.1671 0.00000 172 2.1671 0.00000 173 2.4843 0.00000 174 2.4843 0.00000 175 2.6549 0.00000 176 2.6549 0.00000 177 2.9118 0.00000 178 2.9118 0.00000 179 3.0183 0.00000 180 3.0183 0.00000 181 3.1148 0.00000 182 3.1148 0.00000 183 3.2392 0.00000 184 3.2392 0.00000 185 3.4279 0.00000 186 3.4279 0.00000 187 3.5997 0.00000 188 3.5997 0.00000 189 3.7418 0.00000 190 3.7418 0.00000 191 3.9340 0.00000 192 3.9340 0.00000 193 4.2865 0.00000 194 4.2865 0.00000 195 4.4035 0.00000 196 4.4035 0.00000 197 4.5017 0.00000 198 4.5017 0.00000 199 4.6142 0.00000 200 4.6142 0.00000 201 4.7806 0.00000 202 4.7806 0.00000 203 4.9456 0.00000 204 4.9456 0.00000 205 5.0129 0.00000 206 5.0129 0.00000 207 5.1988 0.00000 208 5.1988 0.00000 209 5.2254 0.00000 210 5.2254 0.00000 211 5.4489 0.00000 212 5.4489 0.00000 213 5.5377 0.00000 214 5.5377 0.00000 215 5.6217 0.00000 216 5.6217 0.00000 217 5.7065 0.00000 218 5.7065 0.00000 219 5.8399 0.00000 220 5.8399 0.00000 221 5.9258 0.00000 222 5.9258 0.00000 223 5.9819 0.00000 224 5.9819 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5116 2.00000 2 -28.5113 2.00000 3 -26.3495 2.00000 4 -26.3473 2.00000 5 -25.6587 2.00000 6 -25.6457 2.00000 7 -25.5591 2.00000 8 -25.5512 2.00000 9 -25.2118 2.00000 10 -25.1919 2.00000 11 -25.0956 2.00000 12 -25.0875 2.00000 13 -24.6761 2.00000 14 -24.6727 2.00000 15 -24.4287 2.00000 16 -24.4254 2.00000 17 -24.4237 2.00000 18 -24.4160 2.00000 19 -24.1963 2.00000 20 -24.1961 2.00000 21 -24.0732 2.00000 22 -24.0684 2.00000 23 -23.3124 2.00000 24 -23.2981 2.00000 25 -23.1532 2.00000 26 -23.1510 2.00000 27 -22.1666 2.00000 28 -22.1631 2.00000 29 -21.8698 2.00000 30 -21.8577 2.00000 31 -21.5727 2.00000 32 -21.5411 2.00000 33 -21.2814 2.00000 34 -21.2276 2.00000 35 -20.3656 2.00000 36 -20.3258 2.00000 37 -20.2937 2.00000 38 -20.2878 2.00000 39 -20.0801 2.00000 40 -20.0297 2.00000 41 -14.7612 2.00000 42 -14.7146 2.00000 43 -14.2130 2.00000 44 -14.1962 2.00000 45 -13.7353 2.00000 46 -13.7169 2.00000 47 -13.4045 2.00000 48 -13.3557 2.00000 49 -13.0787 2.00000 50 -13.0393 2.00000 51 -12.8054 2.00000 52 -12.7396 2.00000 53 -12.5451 2.00000 54 -12.5416 2.00000 55 -11.8597 2.00000 56 -11.7713 2.00000 57 -11.6826 2.00000 58 -11.6517 2.00000 59 -11.4454 2.00000 60 -11.3211 2.00000 61 -11.2980 2.00000 62 -11.1387 2.00000 63 -10.9749 2.00000 64 -10.8916 2.00000 65 -10.8127 2.00000 66 -10.8070 2.00000 67 -10.7535 2.00000 68 -10.6587 2.00000 69 -10.5996 2.00000 70 -10.4373 2.00000 71 -10.2388 2.00000 72 -10.2151 2.00000 73 -10.0769 2.00000 74 -10.0744 2.00000 75 -10.0301 2.00000 76 -9.9887 2.00000 77 -9.9757 2.00000 78 -9.9358 2.00000 79 -9.7339 2.00000 80 -9.6820 2.00000 81 -9.6820 2.00000 82 -9.6775 2.00000 83 -9.5536 2.00000 84 -9.5366 2.00000 85 -9.0771 2.00000 86 -9.0275 2.00000 87 -8.7483 2.00000 88 -8.7363 2.00000 89 -8.6152 2.00000 90 -8.5538 2.00000 91 -8.3925 2.00000 92 -8.3681 2.00000 93 -8.2872 2.00000 94 -8.2799 2.00000 95 -8.1664 2.00000 96 -8.1651 2.00000 97 -8.1024 2.00000 98 -8.0961 2.00000 99 -8.0522 2.00000 100 -8.0439 2.00000 101 -7.9795 2.00000 102 -7.9677 2.00000 103 -7.8782 2.00000 104 -7.8443 2.00000 105 -7.7689 2.00000 106 -7.7488 2.00000 107 -7.6615 2.00000 108 -7.6537 2.00000 109 -7.5912 2.00000 110 -7.5582 2.00000 111 -7.5567 2.00000 112 -7.4682 2.00000 113 -7.4496 2.00000 114 -7.4034 2.00000 115 -7.1782 2.00000 116 -7.0303 2.00000 117 -6.9833 2.00000 118 -6.7605 2.00000 119 -6.7333 2.00000 120 -6.7201 2.00000 121 -6.6741 2.00000 122 -6.6483 2.00000 123 -6.4676 2.00000 124 -6.3781 2.00000 125 -6.3495 2.00000 126 -6.2844 2.00000 127 -6.2657 2.00000 128 -6.2222 2.00000 129 -6.1777 2.00000 130 -6.1697 2.00000 131 -6.0791 2.00000 132 -6.0679 2.00000 133 -5.4227 2.00000 134 -5.3405 2.00000 135 -5.2921 2.00000 136 -5.1965 2.00000 137 -5.0197 2.00000 138 -4.9557 2.00000 139 -4.8478 2.00000 140 -4.8360 2.00000 141 -4.5394 2.00000 142 -4.4295 2.00000 143 -4.3948 2.00000 144 -4.3337 2.00000 145 -4.2559 2.00000 146 -4.2365 2.00000 147 -3.9489 2.00000 148 -3.9343 2.00000 149 -3.8292 2.00000 150 -3.7480 2.00000 151 -3.7156 2.00000 152 -3.7138 2.00000 153 -3.5043 2.00000 154 -3.4548 2.00000 155 -2.4537 2.00000 156 -2.4130 2.00000 157 -2.2330 2.00000 158 -2.1618 2.00000 159 -1.9545 2.00000 160 -1.9378 2.00000 161 -0.8888 0.00000 162 -0.7463 0.00000 163 0.2230 0.00000 164 0.3193 0.00000 165 0.9361 0.00000 166 1.0808 0.00000 167 1.5374 0.00000 168 1.6947 0.00000 169 2.0588 0.00000 170 2.0993 0.00000 171 2.1588 0.00000 172 2.2984 0.00000 173 2.4779 0.00000 174 2.5586 0.00000 175 2.6592 0.00000 176 2.6780 0.00000 177 2.8346 0.00000 178 2.9269 0.00000 179 3.0028 0.00000 180 3.1274 0.00000 181 3.1446 0.00000 182 3.1699 0.00000 183 3.2515 0.00000 184 3.2662 0.00000 185 3.3445 0.00000 186 3.4415 0.00000 187 3.5861 0.00000 188 3.6200 0.00000 189 3.7140 0.00000 190 3.7179 0.00000 191 3.9105 0.00000 192 3.9350 0.00000 193 4.1730 0.00000 194 4.1790 0.00000 195 4.3383 0.00000 196 4.4042 0.00000 197 4.5050 0.00000 198 4.5127 0.00000 199 4.6749 0.00000 200 4.6984 0.00000 201 4.8041 0.00000 202 4.8600 0.00000 203 4.8656 0.00000 204 4.9905 0.00000 205 5.0067 0.00000 206 5.0128 0.00000 207 5.0631 0.00000 208 5.2045 0.00000 209 5.2582 0.00000 210 5.3641 0.00000 211 5.4158 0.00000 212 5.4954 0.00000 213 5.6097 0.00000 214 5.6118 0.00000 215 5.6612 0.00000 216 5.6649 0.00000 217 5.7092 0.00000 218 5.7276 0.00000 219 5.7756 0.00000 220 5.8436 0.00000 221 5.8823 0.00000 222 5.8844 0.00000 223 5.9463 0.00000 224 6.0124 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.009 -0.001 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289032 Edisp (eV): -5.31697 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78840.25646 79249.52888-85760.63796 -393.98138 385.84741 322.64244 Hartree 83624.12466 83963.04217-78001.91999 -200.63108 187.99958 187.08786 E(xc) -1470.72067 -1470.06009 -1473.71679 -0.94456 1.03993 0.86977 Local ************************159398.33083 557.66901 -534.49112 -482.72121 n-local -842.96156 -835.47286 -856.94704 -2.91170 0.76275 1.10961 augment 207.30762 208.70715 219.88901 2.35755 -2.56256 -1.65108 Kinetic 6071.01166 6077.69021 6264.83061 38.78207 -38.32996 -28.30760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73022 -6.48777 -5.85692 0.08399 -0.10971 -0.01286 ------------------------------------------------------------------------------------- Total 3.15810 0.70086 -3.28960 0.42391 0.15632 -0.98308 in kB 2.72608 0.60498 -2.83959 0.36592 0.13494 -0.84859 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 0.147E+01 0.145E+03 -.280E+01 -.963E+00 -.147E+03 -.638E+00 -.526E+00 0.150E+01 -.589E-03 0.959E-04 -.561E-03 0.343E+01 0.147E+01 0.145E+03 -.280E+01 -.963E+00 -.147E+03 -.638E+00 -.526E+00 0.150E+01 -.589E-03 0.959E-04 -.561E-03 -.161E+00 0.510E+00 -.279E+03 -.653E-01 -.114E+01 0.279E+03 0.222E+00 0.628E+00 0.107E+01 0.199E-03 0.511E-03 -.147E-02 -.161E+00 0.510E+00 -.279E+03 -.653E-01 -.114E+01 0.279E+03 0.222E+00 0.628E+00 0.107E+01 0.199E-03 0.511E-03 -.147E-02 -.889E+01 -.612E+01 -.290E+03 0.759E+01 0.767E+01 0.284E+03 0.129E+01 -.156E+01 0.593E+01 -.233E-03 -.127E-02 -.704E-02 0.510E+01 0.304E+01 0.993E+03 -.631E+01 -.590E+01 -.999E+03 0.122E+01 0.279E+01 0.611E+01 0.155E-02 0.231E-02 0.308E-02 -.889E+01 -.612E+01 -.290E+03 0.759E+01 0.767E+01 0.284E+03 0.129E+01 -.156E+01 0.593E+01 -.233E-03 -.127E-02 -.704E-02 0.510E+01 0.304E+01 0.993E+03 -.631E+01 -.590E+01 -.999E+03 0.122E+01 0.279E+01 0.611E+01 0.155E-02 0.231E-02 0.308E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.289E-02 0.197E-02 -.537E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 -.152E-03 -.489E-03 0.176E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 -.289E-02 0.197E-02 -.537E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 -.152E-03 -.489E-03 0.176E-02 -.143E+02 -.881E+02 -.861E+03 0.161E+02 0.988E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.153E-02 -.175E-02 -.627E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.295E+01 0.421E+02 0.330E+02 -.159E-03 -.200E-02 0.141E-02 -.143E+02 -.881E+02 -.861E+03 0.161E+02 0.988E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.153E-02 -.175E-02 -.627E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.128E+04 -.295E+01 0.421E+02 0.330E+02 -.159E-03 -.200E-02 0.141E-02 0.604E+01 -.203E+03 0.324E+02 -.805E+01 0.244E+03 -.631E+02 0.201E+01 -.410E+02 0.306E+02 0.166E-02 -.151E-02 -.414E-02 0.610E+02 0.985E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.910E-03 -.183E-02 0.877E-03 0.604E+01 -.203E+03 0.324E+02 -.805E+01 0.244E+03 -.631E+02 0.201E+01 -.410E+02 0.306E+02 0.166E-02 -.151E-02 -.414E-02 0.610E+02 0.985E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 -.910E-03 -.183E-02 0.877E-03 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 -.132E-02 -.270E-02 -.640E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.716E+01 0.791E-02 0.329E-02 0.212E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 -.132E-02 -.270E-02 -.640E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.716E+01 0.791E-02 0.329E-02 0.212E-02 -.613E+01 -.164E+02 0.197E+03 -.847E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.883E-03 0.325E-04 -.391E-02 0.169E+02 0.304E+02 0.596E+03 -.799E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 0.147E-02 -.192E-02 -.111E-03 -.613E+01 -.164E+02 0.197E+03 -.847E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.883E-03 0.325E-04 -.391E-02 0.169E+02 0.304E+02 0.596E+03 -.799E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 0.147E-02 -.192E-02 -.111E-03 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.501E+02 -.736E+02 -.356E+02 0.999E+01 -.198E+02 0.158E-02 -.153E-02 -.350E-02 0.447E+02 -.548E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.162E-02 0.162E-02 0.274E-03 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.501E+02 -.736E+02 -.356E+02 0.999E+01 -.198E+02 0.158E-02 -.153E-02 -.350E-02 0.447E+02 -.548E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.162E-02 0.162E-02 0.274E-03 0.552E+02 -.293E+02 0.172E+03 -.761E+02 0.386E+02 -.141E+03 0.209E+02 -.934E+01 -.309E+02 0.185E-02 0.196E-02 -.312E-02 -.577E+02 -.951E+01 0.519E+03 0.439E+02 -.354E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.137E-02 0.282E-03 -.105E-02 0.552E+02 -.293E+02 0.172E+03 -.761E+02 0.386E+02 -.141E+03 0.209E+02 -.934E+01 -.309E+02 0.185E-02 0.196E-02 -.312E-02 -.577E+02 -.951E+01 0.519E+03 0.439E+02 -.354E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.137E-02 0.282E-03 -.105E-02 0.298E+01 -.700E+01 -.757E+03 -.207E+02 0.862E+01 0.785E+03 0.177E+02 -.161E+01 -.281E+02 -.317E-02 0.105E-02 -.359E-02 0.323E+02 0.708E+01 -.109E+04 -.529E+02 0.941E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.136E-02 -.404E-03 -.261E-02 0.298E+01 -.700E+01 -.757E+03 -.207E+02 0.862E+01 0.785E+03 0.177E+02 -.161E+01 -.281E+02 -.317E-02 0.105E-02 -.359E-02 0.323E+02 0.708E+01 -.109E+04 -.529E+02 0.941E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.136E-02 -.404E-03 -.261E-02 0.217E+01 0.565E+00 -.786E+03 0.143E+02 0.211E+01 0.813E+03 -.165E+02 -.267E+01 -.268E+02 0.150E-02 0.312E-03 -.493E-02 -.331E+02 0.954E+01 -.108E+04 0.553E+02 0.784E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 -.364E-02 0.126E-02 -.279E-02 0.217E+01 0.565E+00 -.786E+03 0.143E+02 0.211E+01 0.813E+03 -.165E+02 -.267E+01 -.268E+02 0.150E-02 0.312E-03 -.493E-02 -.331E+02 0.954E+01 -.108E+04 0.553E+02 0.784E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 -.364E-02 0.126E-02 -.279E-02 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.339E+01 0.325E+02 -.271E-02 0.495E-02 -.188E-02 0.586E+01 -.909E+01 -.395E+03 -.455E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.247E+02 -.113E-03 0.160E-02 -.711E-02 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.339E+01 0.325E+02 -.271E-02 0.495E-02 -.188E-02 0.586E+01 -.909E+01 -.395E+03 -.455E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.247E+02 -.113E-03 0.160E-02 -.711E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 -.204E-03 -.644E-04 -.881E-03 0.158E+01 0.120E+02 0.173E+03 0.160E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.239E-03 0.298E-03 0.700E-03 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 -.204E-03 -.644E-04 -.881E-03 0.158E+01 0.120E+02 0.173E+03 0.160E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.239E-03 0.298E-03 0.700E-03 -.494E+02 0.308E+02 -.434E+01 0.556E+02 -.352E+02 0.766E+01 -.615E+01 0.443E+01 -.329E+01 -.190E-03 -.623E-04 -.840E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 0.330E-03 -.296E-03 0.311E-03 -.494E+02 0.308E+02 -.434E+01 0.556E+02 -.352E+02 0.766E+01 -.615E+01 0.443E+01 -.329E+01 -.190E-03 -.623E-04 -.840E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 0.330E-03 -.296E-03 0.311E-03 0.561E+02 0.506E+02 0.580E+02 -.621E+02 -.556E+02 -.610E+02 0.598E+01 0.498E+01 0.296E+01 0.745E-03 0.355E-03 -.484E-03 -.348E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.293E+00 0.252E-03 0.305E-03 0.952E-04 0.561E+02 0.506E+02 0.580E+02 -.621E+02 -.556E+02 -.610E+02 0.598E+01 0.498E+01 0.296E+01 0.745E-03 0.355E-03 -.484E-03 -.348E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.293E+00 0.252E-03 0.305E-03 0.952E-04 0.256E+02 -.585E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.292E+01 -.736E+01 0.580E+00 0.450E-03 -.627E-03 -.611E-03 -.914E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.616E+00 0.549E+01 0.474E+01 0.780E-04 -.804E-03 -.321E-03 0.256E+02 -.585E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.292E+01 -.736E+01 0.580E+00 0.450E-03 -.627E-03 -.611E-03 -.914E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.616E+00 0.549E+01 0.474E+01 0.780E-04 -.804E-03 -.321E-03 -.684E+02 -.189E+02 0.733E+02 0.757E+02 0.203E+02 -.763E+02 -.728E+01 -.135E+01 0.302E+01 0.664E-04 -.742E-04 -.454E-03 0.786E+00 -.247E+01 0.161E+03 -.412E+01 0.301E+01 -.166E+03 0.335E+01 -.534E+00 0.468E+01 -.261E-03 0.838E-04 -.363E-03 -.684E+02 -.189E+02 0.733E+02 0.757E+02 0.203E+02 -.763E+02 -.728E+01 -.135E+01 0.302E+01 0.664E-04 -.742E-04 -.454E-03 0.786E+00 -.247E+01 0.161E+03 -.412E+01 0.301E+01 -.166E+03 0.335E+01 -.534E+00 0.468E+01 -.261E-03 0.838E-04 -.363E-03 0.294E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.382E+01 -.391E-04 -.243E-04 -.534E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.161E+01 -.141E-03 0.229E-04 -.219E-03 0.294E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.382E+01 -.391E-04 -.243E-04 -.534E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.161E+01 -.141E-03 0.229E-04 -.219E-03 0.273E+01 -.209E+02 -.407E+02 -.389E+01 0.252E+02 0.351E+02 0.117E+01 -.426E+01 0.566E+01 -.245E-03 -.480E-03 -.426E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.340E+00 0.719E+01 0.246E+01 0.341E-03 -.906E-04 -.419E-03 0.273E+01 -.209E+02 -.407E+02 -.389E+01 0.252E+02 0.351E+02 0.117E+01 -.426E+01 0.566E+01 -.245E-03 -.480E-03 -.426E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.340E+00 0.719E+01 0.246E+01 0.341E-03 -.906E-04 -.419E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.140E+01 -.767E-03 0.374E-03 -.785E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.110E-03 -.105E-03 -.464E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.140E+01 -.767E-03 0.374E-03 -.785E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.110E-03 -.105E-03 -.464E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.401E+01 0.155E+01 0.139E-03 -.118E-03 -.947E-03 0.527E+02 -.178E+02 -.147E+03 -.593E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.154E-03 -.105E-03 -.499E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.401E+01 0.155E+01 0.139E-03 -.118E-03 -.947E-03 0.527E+02 -.178E+02 -.147E+03 -.593E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.154E-03 -.105E-03 -.499E-03 -.327E+01 -.139E+02 -.484E+02 0.438E+01 0.177E+02 0.431E+02 -.113E+01 -.380E+01 0.522E+01 0.351E-03 0.336E-03 -.148E-02 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.754E-01 0.745E+01 0.210E+01 -.497E-03 -.539E-03 -.618E-03 -.327E+01 -.139E+02 -.484E+02 0.438E+01 0.177E+02 0.431E+02 -.113E+01 -.380E+01 0.522E+01 0.351E-03 0.336E-03 -.148E-02 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.754E-01 0.745E+01 0.210E+01 -.497E-03 -.539E-03 -.618E-03 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.627E+02 0.210E+03 0.591E+01 -.571E+01 -.195E+01 0.116E-03 -.789E-04 -.446E-04 0.388E+02 0.106E+02 -.349E+01 -.454E+02 -.122E+02 -.587E+00 0.665E+01 0.157E+01 0.405E+01 0.281E-04 0.261E-03 -.123E-02 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.627E+02 0.210E+03 0.591E+01 -.571E+01 -.195E+01 0.116E-03 -.789E-04 -.446E-04 0.388E+02 0.106E+02 -.349E+01 -.454E+02 -.122E+02 -.587E+00 0.665E+01 0.157E+01 0.405E+01 0.281E-04 0.261E-03 -.123E-02 -.701E+01 0.530E+02 -.246E+03 0.770E+01 -.587E+02 0.253E+03 -.706E+00 0.573E+01 -.617E+01 0.176E-03 -.302E-04 0.367E-03 -.332E+02 0.223E+02 -.606E+01 0.395E+02 -.250E+02 0.217E+01 -.632E+01 0.271E+01 0.387E+01 0.336E-03 0.506E-06 -.121E-02 -.701E+01 0.530E+02 -.246E+03 0.770E+01 -.587E+02 0.253E+03 -.706E+00 0.573E+01 -.617E+01 0.176E-03 -.302E-04 0.367E-03 -.332E+02 0.223E+02 -.606E+01 0.395E+02 -.250E+02 0.217E+01 -.632E+01 0.271E+01 0.387E+01 0.336E-03 0.506E-06 -.121E-02 ----------------------------------------------------------------------------------------------- 0.247E+00 0.359E+02 0.151E+03 -.703E-12 -.320E-12 0.310E-11 -.265E+00 -.359E+02 -.151E+03 0.972E-02 0.875E-02 -.135E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20644 -0.12997 15.13922 -0.007516 -0.002174 0.008083 3.39879 4.82033 15.13922 -0.007516 -0.002174 0.008083 6.93872 9.14030 21.22307 -0.007774 -0.009024 -0.001672 3.33348 4.19001 21.22307 -0.007774 -0.009024 -0.001672 3.23985 8.19482 19.00825 -0.001086 -0.007745 0.018723 3.83519 1.51322 12.62710 0.018383 -0.071617 0.013146 6.84509 3.24453 19.00825 -0.001086 -0.007745 0.018723 0.22996 6.46351 12.62710 0.018383 -0.071617 0.013146 0.87944 2.45645 18.78763 -0.000519 -0.002630 -0.000747 6.34248 7.40016 12.30803 0.001225 0.001135 -0.010679 4.48467 7.40674 18.78763 -0.000519 -0.002630 -0.000747 2.73725 2.44986 12.30803 0.001225 0.001135 -0.010679 3.32002 8.74074 20.48084 0.000083 -0.005829 -0.006276 3.91875 0.35435 11.77152 0.001703 0.056124 0.037871 6.92525 3.79044 20.48084 0.000083 -0.005829 -0.006276 0.31352 5.30465 11.77152 0.001703 0.056124 0.037871 3.11124 9.34314 18.14083 -0.002744 0.009424 -0.009067 3.58971 0.99324 14.09911 0.007065 0.019971 -0.028470 6.71648 4.39285 18.14083 -0.002744 0.009424 -0.009067 -0.01553 5.94354 14.09911 0.007065 0.019971 -0.028470 2.07619 7.27827 18.94935 0.001098 0.004486 -0.005498 5.13758 2.27956 12.70445 -0.016952 -0.006019 -0.011339 5.68142 2.32797 18.94935 0.001098 0.004486 -0.005498 1.53235 7.22985 12.70445 -0.016952 -0.006019 -0.011339 1.13597 0.61447 16.57166 0.003788 -0.004828 -0.003056 5.44121 8.78821 14.21078 0.002159 0.003547 -0.009309 4.74120 5.56476 16.57166 0.003788 -0.004828 -0.003056 1.83597 3.83791 14.21078 0.002159 0.003547 -0.009309 1.85870 5.14981 16.63946 0.003431 -0.026524 -0.007779 4.90874 4.60037 13.88604 -0.005962 -0.002226 -0.008253 5.46394 0.19952 16.63946 0.003431 -0.026524 -0.007779 1.30350 9.55067 13.88604 -0.005962 -0.002226 -0.008253 0.54075 7.71151 15.88536 -0.017889 -0.022303 -0.022296 6.71910 1.88458 14.64630 0.029827 0.000444 0.010742 4.14598 2.76121 15.88536 -0.017889 -0.022303 -0.022296 3.11386 6.83488 14.64630 0.029827 0.000444 0.010742 1.26356 0.58953 20.65496 -0.010761 0.000326 -0.012117 1.24093 7.88228 21.99217 -0.015887 -0.016437 0.003517 4.86879 5.53982 20.65496 -0.010761 0.000326 -0.012117 4.84616 2.93198 21.99217 -0.015887 -0.016437 0.003517 1.75688 5.50491 20.76789 0.015048 -0.002419 0.001273 1.83417 2.91584 21.98298 0.014540 -0.024827 0.001954 5.36212 0.55461 20.76789 0.015048 -0.002419 0.001273 5.43941 7.86614 21.98298 0.014540 -0.024827 0.001954 3.42598 5.12057 23.15163 -0.001185 -0.003124 0.003402 3.30055 3.38376 19.39309 -0.001048 0.003548 -0.001540 7.03122 0.17028 23.15163 -0.001185 -0.003124 0.003402 6.90579 8.33406 19.39309 -0.001048 0.003548 -0.001540 0.93742 1.34627 17.18221 -0.000518 0.004357 0.003841 5.77241 8.25589 13.37413 0.005462 -0.007275 0.008626 4.54266 6.29657 17.18221 -0.000518 0.004357 0.003841 2.16717 3.30560 13.37413 0.005462 -0.007275 0.008626 1.85993 0.10251 16.98150 -0.001809 0.003644 0.003931 4.75670 9.44221 13.91213 -0.000930 0.000955 0.005715 5.46517 5.05281 16.98150 -0.001809 0.003644 0.003931 1.15147 4.49191 13.91213 -0.000930 0.000955 0.005715 1.14547 4.58179 16.29043 0.013972 0.006943 0.004862 5.75963 5.12759 13.91931 0.013816 0.002984 0.000035 4.75070 9.53209 16.29043 0.013972 0.006943 0.004862 2.15439 0.17730 13.91931 0.013816 0.002984 0.000035 1.48025 6.05857 16.55634 -0.001078 0.012949 0.001802 5.00766 3.83777 13.24329 0.006096 0.003757 0.001990 5.08548 1.10827 16.55634 -0.001078 0.012949 0.001802 1.40243 8.78807 13.24329 0.006096 0.003757 0.001990 1.43762 7.87346 15.50936 0.013974 0.003261 0.000563 6.11716 1.99246 13.80396 0.000042 0.003939 -0.003658 5.04285 2.92317 15.50936 0.013974 0.003261 0.000563 2.51193 6.94276 13.80396 0.000042 0.003939 -0.003658 0.18648 7.02784 15.17917 0.006238 0.016598 0.018085 0.34117 2.36547 14.43803 -0.019187 -0.007780 0.004821 3.79172 2.07755 15.17917 0.006238 0.016598 0.018085 3.94641 7.31576 14.43803 -0.019187 -0.007780 0.004821 1.10794 1.18377 19.85689 0.001618 -0.008505 0.011664 1.20472 6.94578 21.65802 -0.001909 0.010660 0.000296 4.71317 6.13406 19.85689 0.001618 -0.008505 0.011664 4.80995 1.99548 21.65802 -0.001909 0.010660 0.000296 2.08433 0.06047 20.45697 0.001703 -0.000669 0.000035 2.08253 8.19738 21.55707 0.011817 0.007813 -0.003242 5.68956 5.01077 20.45697 0.001703 -0.000669 0.000035 5.68776 3.24709 21.55707 0.011817 0.007813 -0.003242 0.94838 4.95946 20.54751 -0.011354 -0.003853 -0.002880 0.98585 3.21511 21.56181 -0.017670 0.011728 -0.010414 4.55362 0.00916 20.54751 -0.011354 -0.003853 -0.002880 4.59109 8.16540 21.56181 -0.017670 0.011728 -0.010414 1.92501 6.10081 19.95556 -0.005312 0.002989 -0.005653 1.83966 1.96518 21.69988 0.000586 0.019331 0.002810 5.53025 1.15051 19.95556 -0.005312 0.002989 -0.005653 5.44490 6.91548 21.69988 0.000586 0.019331 0.002810 2.73669 5.76125 23.39750 -0.004085 0.008542 -0.001302 2.47941 3.17959 18.88678 -0.001367 0.001095 0.002369 6.34193 0.81096 23.39750 -0.004085 0.008542 -0.001302 6.08464 8.12989 18.88678 -0.001367 0.001095 0.002369 -0.12192 -0.47706 23.87552 -0.017771 0.012328 -0.007057 0.48179 7.98933 18.90538 -0.001362 0.002932 0.002151 3.48331 4.47323 23.87552 -0.017771 0.012328 -0.007057 4.08702 3.03904 18.90538 -0.001362 0.002932 0.002151 ----------------------------------------------------------------------------------- total drift: -0.007681 -0.006412 -0.017798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7882128702 eV energy without entropy= -504.7882128699 energy(sigma->0) = -504.78821287 d Force = 0.1982514E-03[-0.156E-03, 0.553E-03] d Energy = 0.2242269E-03-0.260E-04 d Force =-0.5097355E+01[-0.510E+01,-0.510E+01] d Ewald =-0.5097355E+01-0.243E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3108837E-04 (-0.9518794E-03) number of electron 320.0000005 magnetization augmentation part 24.2902867 magnetization free energy = -0.499471279338E+03 energy without entropy= -0.499471279338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1681929E-04 (-0.1996303E-04) number of electron 320.0000005 magnetization augmentation part 24.2902307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 1.0560 free energy = -0.499471296157E+03 energy without entropy= -0.499471296157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1890880E-05 (-0.3818131E-06) number of electron 320.0000005 magnetization augmentation part 24.2902307 magnetization free energy = -0.499471294266E+03 energy without entropy= -0.499471294266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6444 2 -41.6444 3 -44.6114 4 -44.6114 5-100.0744 6 -96.0386 7-100.0744 8 -96.0386 9 -79.8423 10 -75.7085 11 -79.8423 12 -75.7085 13 -80.1721 14 -75.3049 15 -80.1721 16 -75.3049 17 -79.4083 18 -76.1749 19 -79.4083 20 -76.1749 21 -79.7584 22 -75.9454 23 -79.7584 24 -75.9454 25 -78.5523 26 -77.0958 27 -78.5523 28 -77.0958 29 -78.4263 30 -76.6546 31 -78.4263 32 -76.6546 33 -77.5492 34 -77.2977 35 -77.5492 36 -77.2977 37 -80.7457 38 -80.7317 39 -80.7457 40 -80.7317 41 -80.7053 42 -80.5598 43 -80.7053 44 -80.5598 45 -81.6510 46 -79.8945 47 -81.6510 48 -79.8945 49 -42.4892 50 -39.3839 51 -42.4892 52 -39.3839 53 -42.3242 54 -40.5214 55 -42.3242 56 -40.5214 57 -42.2925 58 -39.8459 59 -42.2925 60 -39.8459 61 -41.8903 62 -39.7687 63 -41.8903 64 -39.7687 65 -41.3764 66 -39.7138 67 -41.3764 68 -39.7138 69 -40.0080 70 -41.0203 71 -40.0080 72 -41.0203 73 -43.7403 74 -44.1744 75 -43.7403 76 -44.1744 77 -44.1082 78 -44.1215 79 -44.1082 80 -44.1215 81 -44.0310 82 -44.0948 83 -44.0310 84 -44.0948 85 -43.4545 86 -44.0304 87 -43.4545 88 -44.0304 89 -45.5054 90 -43.2850 91 -45.5054 92 -43.2850 93 -45.4729 94 -43.2371 95 -45.4729 96 -43.2371 E-fermi : -1.7155 XC(G=0): -4.2269 alpha+bet : -3.1374 Fermi energy: -1.7155257066 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5222 2.00000 2 -28.5042 2.00000 3 -26.3530 2.00000 4 -26.3437 2.00000 5 -25.7175 2.00000 6 -25.6217 2.00000 7 -25.5175 2.00000 8 -25.4370 2.00000 9 -25.4128 2.00000 10 -25.1826 2.00000 11 -25.0601 2.00000 12 -25.0135 2.00000 13 -24.6157 2.00000 14 -24.6088 2.00000 15 -24.4376 2.00000 16 -24.4154 2.00000 17 -24.3826 2.00000 18 -24.3636 2.00000 19 -24.3230 2.00000 20 -24.3101 2.00000 21 -24.1384 2.00000 22 -24.0343 2.00000 23 -23.3162 2.00000 24 -23.2917 2.00000 25 -23.1527 2.00000 26 -23.1506 2.00000 27 -22.1688 2.00000 28 -22.1680 2.00000 29 -21.8337 2.00000 30 -21.8260 2.00000 31 -21.6308 2.00000 32 -21.5476 2.00000 33 -21.3134 2.00000 34 -21.2033 2.00000 35 -20.3809 2.00000 36 -20.3180 2.00000 37 -20.2951 2.00000 38 -20.2654 2.00000 39 -20.0983 2.00000 40 -20.0243 2.00000 41 -14.8355 2.00000 42 -14.4390 2.00000 43 -14.2150 2.00000 44 -14.1922 2.00000 45 -13.8554 2.00000 46 -13.7290 2.00000 47 -13.4633 2.00000 48 -13.1303 2.00000 49 -12.9569 2.00000 50 -12.8358 2.00000 51 -12.8255 2.00000 52 -12.8048 2.00000 53 -12.5969 2.00000 54 -12.5643 2.00000 55 -12.0593 2.00000 56 -11.8523 2.00000 57 -11.7685 2.00000 58 -11.6343 2.00000 59 -11.5799 2.00000 60 -11.3328 2.00000 61 -11.3023 2.00000 62 -11.2186 2.00000 63 -11.0348 2.00000 64 -10.8583 2.00000 65 -10.8206 2.00000 66 -10.7181 2.00000 67 -10.6989 2.00000 68 -10.6976 2.00000 69 -10.5842 2.00000 70 -10.4695 2.00000 71 -10.3972 2.00000 72 -10.2308 2.00000 73 -10.1613 2.00000 74 -10.0538 2.00000 75 -10.0282 2.00000 76 -10.0161 2.00000 77 -9.9762 2.00000 78 -9.7779 2.00000 79 -9.7542 2.00000 80 -9.7442 2.00000 81 -9.7386 2.00000 82 -9.6141 2.00000 83 -9.6017 2.00000 84 -9.4894 2.00000 85 -9.1775 2.00000 86 -8.8767 2.00000 87 -8.7268 2.00000 88 -8.6845 2.00000 89 -8.5028 2.00000 90 -8.4849 2.00000 91 -8.4789 2.00000 92 -8.3549 2.00000 93 -8.3501 2.00000 94 -8.3140 2.00000 95 -8.2088 2.00000 96 -8.1627 2.00000 97 -8.0880 2.00000 98 -8.0877 2.00000 99 -7.9675 2.00000 100 -7.9643 2.00000 101 -7.9015 2.00000 102 -7.8977 2.00000 103 -7.8885 2.00000 104 -7.8406 2.00000 105 -7.8131 2.00000 106 -7.8127 2.00000 107 -7.7449 2.00000 108 -7.7352 2.00000 109 -7.7173 2.00000 110 -7.5170 2.00000 111 -7.5114 2.00000 112 -7.4774 2.00000 113 -7.4471 2.00000 114 -7.3209 2.00000 115 -7.1434 2.00000 116 -6.9403 2.00000 117 -6.8036 2.00000 118 -6.7817 2.00000 119 -6.7680 2.00000 120 -6.7240 2.00000 121 -6.7075 2.00000 122 -6.6745 2.00000 123 -6.4953 2.00000 124 -6.4915 2.00000 125 -6.3348 2.00000 126 -6.3243 2.00000 127 -6.2289 2.00000 128 -6.2253 2.00000 129 -6.1769 2.00000 130 -6.0565 2.00000 131 -6.0354 2.00000 132 -5.9746 2.00000 133 -5.3864 2.00000 134 -5.3224 2.00000 135 -5.3220 2.00000 136 -5.2077 2.00000 137 -5.0391 2.00000 138 -4.9769 2.00000 139 -4.8556 2.00000 140 -4.7693 2.00000 141 -4.5136 2.00000 142 -4.4879 2.00000 143 -4.4317 2.00000 144 -4.2891 2.00000 145 -4.2707 2.00000 146 -4.1578 2.00000 147 -3.9356 2.00000 148 -3.9123 2.00000 149 -3.8108 2.00000 150 -3.8053 2.00000 151 -3.7043 2.00000 152 -3.6824 2.00000 153 -3.5683 2.00000 154 -3.4338 2.00000 155 -2.4725 2.00000 156 -2.4109 2.00000 157 -2.2557 2.00000 158 -2.1536 2.00000 159 -1.9546 2.00000 160 -1.9285 2.00000 161 -1.5057 0.00000 162 -0.2883 0.00000 163 0.0002 0.00000 164 0.3634 0.00000 165 1.0364 0.00000 166 1.2515 0.00000 167 1.5156 0.00000 168 1.8433 0.00000 169 1.9655 0.00000 170 1.9796 0.00000 171 1.9934 0.00000 172 2.2439 0.00000 173 2.4603 0.00000 174 2.5043 0.00000 175 2.6908 0.00000 176 2.7775 0.00000 177 2.8711 0.00000 178 2.9569 0.00000 179 2.9880 0.00000 180 3.0145 0.00000 181 3.0204 0.00000 182 3.1770 0.00000 183 3.2030 0.00000 184 3.2864 0.00000 185 3.3868 0.00000 186 3.4786 0.00000 187 3.5606 0.00000 188 3.7541 0.00000 189 3.7554 0.00000 190 3.7961 0.00000 191 3.8071 0.00000 192 3.9459 0.00000 193 4.1246 0.00000 194 4.1400 0.00000 195 4.1529 0.00000 196 4.2100 0.00000 197 4.2831 0.00000 198 4.4801 0.00000 199 4.5248 0.00000 200 4.6185 0.00000 201 4.7221 0.00000 202 4.9685 0.00000 203 4.9786 0.00000 204 5.0428 0.00000 205 5.1711 0.00000 206 5.2385 0.00000 207 5.2899 0.00000 208 5.2917 0.00000 209 5.3389 0.00000 210 5.3563 0.00000 211 5.4776 0.00000 212 5.5019 0.00000 213 5.5648 0.00000 214 5.5835 0.00000 215 5.6525 0.00000 216 5.6607 0.00000 217 5.7496 0.00000 218 5.7961 0.00000 219 5.8081 0.00000 220 5.8742 0.00000 221 5.8880 0.00000 222 5.9606 0.00000 223 5.9859 0.00000 224 6.0667 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5156 2.00000 2 -28.5065 2.00000 3 -26.3502 2.00000 4 -26.3456 2.00000 5 -25.6988 2.00000 6 -25.6530 2.00000 7 -25.4942 2.00000 8 -25.4557 2.00000 9 -25.3659 2.00000 10 -25.2515 2.00000 11 -25.0531 2.00000 12 -25.0308 2.00000 13 -24.6706 2.00000 14 -24.6585 2.00000 15 -24.4320 2.00000 16 -24.4298 2.00000 17 -24.4202 2.00000 18 -24.4164 2.00000 19 -24.2097 2.00000 20 -24.1784 2.00000 21 -24.1159 2.00000 22 -24.0388 2.00000 23 -23.3114 2.00000 24 -23.2990 2.00000 25 -23.1521 2.00000 26 -23.1511 2.00000 27 -22.1656 2.00000 28 -22.1648 2.00000 29 -21.8626 2.00000 30 -21.8618 2.00000 31 -21.5852 2.00000 32 -21.5434 2.00000 33 -21.2775 2.00000 34 -21.2254 2.00000 35 -20.3634 2.00000 36 -20.3267 2.00000 37 -20.2980 2.00000 38 -20.2883 2.00000 39 -20.0743 2.00000 40 -20.0374 2.00000 41 -14.8085 2.00000 42 -14.6317 2.00000 43 -14.2097 2.00000 44 -14.1978 2.00000 45 -13.8596 2.00000 46 -13.7811 2.00000 47 -13.3207 2.00000 48 -13.2594 2.00000 49 -13.0784 2.00000 50 -13.0201 2.00000 51 -12.7753 2.00000 52 -12.7480 2.00000 53 -12.5687 2.00000 54 -12.5030 2.00000 55 -11.9750 2.00000 56 -11.9257 2.00000 57 -11.5961 2.00000 58 -11.5224 2.00000 59 -11.4848 2.00000 60 -11.2815 2.00000 61 -11.2535 2.00000 62 -11.2276 2.00000 63 -10.9817 2.00000 64 -10.8723 2.00000 65 -10.8226 2.00000 66 -10.7790 2.00000 67 -10.7330 2.00000 68 -10.6400 2.00000 69 -10.5690 2.00000 70 -10.4790 2.00000 71 -10.2866 2.00000 72 -10.2138 2.00000 73 -10.1020 2.00000 74 -10.0708 2.00000 75 -10.0311 2.00000 76 -9.9950 2.00000 77 -9.9658 2.00000 78 -9.9652 2.00000 79 -9.7718 2.00000 80 -9.7569 2.00000 81 -9.6876 2.00000 82 -9.5811 2.00000 83 -9.5607 2.00000 84 -9.4625 2.00000 85 -9.1293 2.00000 86 -8.8861 2.00000 87 -8.8088 2.00000 88 -8.7059 2.00000 89 -8.5695 2.00000 90 -8.5435 2.00000 91 -8.3903 2.00000 92 -8.3605 2.00000 93 -8.3135 2.00000 94 -8.2805 2.00000 95 -8.2032 2.00000 96 -8.1287 2.00000 97 -8.0966 2.00000 98 -8.0915 2.00000 99 -8.0526 2.00000 100 -8.0280 2.00000 101 -8.0052 2.00000 102 -7.9672 2.00000 103 -7.9299 2.00000 104 -7.8240 2.00000 105 -7.8081 2.00000 106 -7.7539 2.00000 107 -7.7454 2.00000 108 -7.6979 2.00000 109 -7.6484 2.00000 110 -7.5414 2.00000 111 -7.4933 2.00000 112 -7.4894 2.00000 113 -7.4522 2.00000 114 -7.4422 2.00000 115 -7.0770 2.00000 116 -7.0313 2.00000 117 -6.8297 2.00000 118 -6.8194 2.00000 119 -6.7323 2.00000 120 -6.7120 2.00000 121 -6.6878 2.00000 122 -6.6418 2.00000 123 -6.4216 2.00000 124 -6.4108 2.00000 125 -6.3437 2.00000 126 -6.3295 2.00000 127 -6.2867 2.00000 128 -6.1999 2.00000 129 -6.1756 2.00000 130 -6.1650 2.00000 131 -6.0890 2.00000 132 -6.0662 2.00000 133 -5.3959 2.00000 134 -5.3652 2.00000 135 -5.3051 2.00000 136 -5.2194 2.00000 137 -5.0142 2.00000 138 -4.9784 2.00000 139 -4.8377 2.00000 140 -4.8027 2.00000 141 -4.5056 2.00000 142 -4.5051 2.00000 143 -4.3720 2.00000 144 -4.3154 2.00000 145 -4.2768 2.00000 146 -4.2335 2.00000 147 -3.9494 2.00000 148 -3.9424 2.00000 149 -3.7893 2.00000 150 -3.7757 2.00000 151 -3.7051 2.00000 152 -3.7034 2.00000 153 -3.5241 2.00000 154 -3.4573 2.00000 155 -2.4435 2.00000 156 -2.4143 2.00000 157 -2.2266 2.00000 158 -2.1761 2.00000 159 -1.9552 2.00000 160 -1.9429 2.00000 161 -1.1583 0.00000 162 -0.4466 0.00000 163 0.3464 0.00000 164 0.4555 0.00000 165 0.7479 0.00000 166 1.1740 0.00000 167 1.5024 0.00000 168 1.6375 0.00000 169 1.8054 0.00000 170 1.8611 0.00000 171 2.1893 0.00000 172 2.3524 0.00000 173 2.4706 0.00000 174 2.4832 0.00000 175 2.5942 0.00000 176 2.7386 0.00000 177 2.7822 0.00000 178 2.9157 0.00000 179 3.0807 0.00000 180 3.0917 0.00000 181 3.1364 0.00000 182 3.1650 0.00000 183 3.3031 0.00000 184 3.3829 0.00000 185 3.3863 0.00000 186 3.4904 0.00000 187 3.5317 0.00000 188 3.6844 0.00000 189 3.7842 0.00000 190 3.8386 0.00000 191 3.8999 0.00000 192 4.0459 0.00000 193 4.1996 0.00000 194 4.2461 0.00000 195 4.3075 0.00000 196 4.3701 0.00000 197 4.4522 0.00000 198 4.5233 0.00000 199 4.6274 0.00000 200 4.6447 0.00000 201 4.8127 0.00000 202 4.8165 0.00000 203 4.8827 0.00000 204 4.9980 0.00000 205 5.0251 0.00000 206 5.1238 0.00000 207 5.1595 0.00000 208 5.2232 0.00000 209 5.2988 0.00000 210 5.4070 0.00000 211 5.4281 0.00000 212 5.4984 0.00000 213 5.5447 0.00000 214 5.5666 0.00000 215 5.6590 0.00000 216 5.6822 0.00000 217 5.7550 0.00000 218 5.7934 0.00000 219 5.8063 0.00000 220 5.8552 0.00000 221 5.9051 0.00000 222 5.9377 0.00000 223 6.0261 0.00000 224 6.0379 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5132 2.00000 2 -28.5132 2.00000 3 -26.3482 2.00000 4 -26.3482 2.00000 5 -25.6642 2.00000 6 -25.6642 2.00000 7 -25.5350 2.00000 8 -25.5350 2.00000 9 -25.2141 2.00000 10 -25.2141 2.00000 11 -25.0735 2.00000 12 -25.0735 2.00000 13 -24.6107 2.00000 14 -24.6107 2.00000 15 -24.4266 2.00000 16 -24.4266 2.00000 17 -24.3725 2.00000 18 -24.3725 2.00000 19 -24.3175 2.00000 20 -24.3175 2.00000 21 -24.0818 2.00000 22 -24.0818 2.00000 23 -23.3044 2.00000 24 -23.3044 2.00000 25 -23.1517 2.00000 26 -23.1517 2.00000 27 -22.1684 2.00000 28 -22.1684 2.00000 29 -21.8312 2.00000 30 -21.8312 2.00000 31 -21.5870 2.00000 32 -21.5870 2.00000 33 -21.2626 2.00000 34 -21.2626 2.00000 35 -20.3457 2.00000 36 -20.3457 2.00000 37 -20.2792 2.00000 38 -20.2792 2.00000 39 -20.0624 2.00000 40 -20.0624 2.00000 41 -14.6896 2.00000 42 -14.6896 2.00000 43 -14.2039 2.00000 44 -14.2039 2.00000 45 -13.6206 2.00000 46 -13.6206 2.00000 47 -13.4295 2.00000 48 -13.4295 2.00000 49 -12.9039 2.00000 50 -12.9039 2.00000 51 -12.8101 2.00000 52 -12.8101 2.00000 53 -12.6220 2.00000 54 -12.6220 2.00000 55 -11.9065 2.00000 56 -11.9065 2.00000 57 -11.6449 2.00000 58 -11.6449 2.00000 59 -11.4816 2.00000 60 -11.4816 2.00000 61 -11.2851 2.00000 62 -11.2851 2.00000 63 -10.9220 2.00000 64 -10.9220 2.00000 65 -10.7749 2.00000 66 -10.7749 2.00000 67 -10.7522 2.00000 68 -10.7522 2.00000 69 -10.5660 2.00000 70 -10.5660 2.00000 71 -10.2881 2.00000 72 -10.2881 2.00000 73 -10.0818 2.00000 74 -10.0818 2.00000 75 -10.0235 2.00000 76 -10.0235 2.00000 77 -9.8297 2.00000 78 -9.8297 2.00000 79 -9.7284 2.00000 80 -9.7284 2.00000 81 -9.7017 2.00000 82 -9.7017 2.00000 83 -9.5791 2.00000 84 -9.5791 2.00000 85 -8.9983 2.00000 86 -8.9983 2.00000 87 -8.6985 2.00000 88 -8.6985 2.00000 89 -8.5085 2.00000 90 -8.5085 2.00000 91 -8.4450 2.00000 92 -8.4450 2.00000 93 -8.3245 2.00000 94 -8.3245 2.00000 95 -8.1502 2.00000 96 -8.1502 2.00000 97 -8.0918 2.00000 98 -8.0918 2.00000 99 -8.0109 2.00000 100 -8.0109 2.00000 101 -7.9464 2.00000 102 -7.9464 2.00000 103 -7.8420 2.00000 104 -7.8420 2.00000 105 -7.7536 2.00000 106 -7.7536 2.00000 107 -7.7254 2.00000 108 -7.7254 2.00000 109 -7.5728 2.00000 110 -7.5728 2.00000 111 -7.4766 2.00000 112 -7.4766 2.00000 113 -7.4488 2.00000 114 -7.4488 2.00000 115 -7.0901 2.00000 116 -7.0901 2.00000 117 -6.8759 2.00000 118 -6.8759 2.00000 119 -6.7060 2.00000 120 -6.7060 2.00000 121 -6.6815 2.00000 122 -6.6815 2.00000 123 -6.4455 2.00000 124 -6.4455 2.00000 125 -6.3044 2.00000 126 -6.3044 2.00000 127 -6.2053 2.00000 128 -6.2053 2.00000 129 -6.1583 2.00000 130 -6.1583 2.00000 131 -6.0111 2.00000 132 -6.0111 2.00000 133 -5.3327 2.00000 134 -5.3327 2.00000 135 -5.2564 2.00000 136 -5.2564 2.00000 137 -5.0219 2.00000 138 -5.0219 2.00000 139 -4.8054 2.00000 140 -4.8054 2.00000 141 -4.4901 2.00000 142 -4.4901 2.00000 143 -4.3345 2.00000 144 -4.3345 2.00000 145 -4.2639 2.00000 146 -4.2639 2.00000 147 -3.9394 2.00000 148 -3.9394 2.00000 149 -3.7768 2.00000 150 -3.7768 2.00000 151 -3.7233 2.00000 152 -3.7233 2.00000 153 -3.4937 2.00000 154 -3.4937 2.00000 155 -2.4334 2.00000 156 -2.4334 2.00000 157 -2.2044 2.00000 158 -2.2044 2.00000 159 -1.9472 2.00000 160 -1.9472 2.00000 161 -1.0825 0.00000 162 -1.0825 0.00000 163 0.4109 0.00000 164 0.4109 0.00000 165 1.2324 0.00000 166 1.2324 0.00000 167 1.5776 0.00000 168 1.5776 0.00000 169 1.9030 0.00000 170 1.9030 0.00000 171 2.1666 0.00000 172 2.1666 0.00000 173 2.4843 0.00000 174 2.4843 0.00000 175 2.6539 0.00000 176 2.6539 0.00000 177 2.9111 0.00000 178 2.9111 0.00000 179 3.0180 0.00000 180 3.0180 0.00000 181 3.1151 0.00000 182 3.1151 0.00000 183 3.2389 0.00000 184 3.2389 0.00000 185 3.4274 0.00000 186 3.4274 0.00000 187 3.5996 0.00000 188 3.5996 0.00000 189 3.7415 0.00000 190 3.7415 0.00000 191 3.9337 0.00000 192 3.9337 0.00000 193 4.2861 0.00000 194 4.2861 0.00000 195 4.4022 0.00000 196 4.4022 0.00000 197 4.5011 0.00000 198 4.5011 0.00000 199 4.6141 0.00000 200 4.6141 0.00000 201 4.7805 0.00000 202 4.7805 0.00000 203 4.9450 0.00000 204 4.9450 0.00000 205 5.0126 0.00000 206 5.0126 0.00000 207 5.1982 0.00000 208 5.1982 0.00000 209 5.2241 0.00000 210 5.2241 0.00000 211 5.4479 0.00000 212 5.4479 0.00000 213 5.5375 0.00000 214 5.5375 0.00000 215 5.6212 0.00000 216 5.6212 0.00000 217 5.7057 0.00000 218 5.7057 0.00000 219 5.8392 0.00000 220 5.8392 0.00000 221 5.9248 0.00000 222 5.9248 0.00000 223 5.9806 0.00000 224 5.9806 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5112 2.00000 2 -28.5109 2.00000 3 -26.3489 2.00000 4 -26.3467 2.00000 5 -25.6582 2.00000 6 -25.6453 2.00000 7 -25.5585 2.00000 8 -25.5506 2.00000 9 -25.2115 2.00000 10 -25.1914 2.00000 11 -25.0951 2.00000 12 -25.0869 2.00000 13 -24.6757 2.00000 14 -24.6721 2.00000 15 -24.4278 2.00000 16 -24.4264 2.00000 17 -24.4245 2.00000 18 -24.4149 2.00000 19 -24.1961 2.00000 20 -24.1959 2.00000 21 -24.0734 2.00000 22 -24.0691 2.00000 23 -23.3121 2.00000 24 -23.2978 2.00000 25 -23.1532 2.00000 26 -23.1509 2.00000 27 -22.1670 2.00000 28 -22.1635 2.00000 29 -21.8708 2.00000 30 -21.8589 2.00000 31 -21.5734 2.00000 32 -21.5418 2.00000 33 -21.2823 2.00000 34 -21.2285 2.00000 35 -20.3653 2.00000 36 -20.3274 2.00000 37 -20.2939 2.00000 38 -20.2896 2.00000 39 -20.0809 2.00000 40 -20.0308 2.00000 41 -14.7613 2.00000 42 -14.7147 2.00000 43 -14.2122 2.00000 44 -14.1954 2.00000 45 -13.7351 2.00000 46 -13.7166 2.00000 47 -13.4043 2.00000 48 -13.3554 2.00000 49 -13.0785 2.00000 50 -13.0391 2.00000 51 -12.8051 2.00000 52 -12.7391 2.00000 53 -12.5451 2.00000 54 -12.5413 2.00000 55 -11.8594 2.00000 56 -11.7710 2.00000 57 -11.6823 2.00000 58 -11.6513 2.00000 59 -11.4451 2.00000 60 -11.3206 2.00000 61 -11.2977 2.00000 62 -11.1383 2.00000 63 -10.9749 2.00000 64 -10.8918 2.00000 65 -10.8127 2.00000 66 -10.8070 2.00000 67 -10.7535 2.00000 68 -10.6586 2.00000 69 -10.5988 2.00000 70 -10.4367 2.00000 71 -10.2381 2.00000 72 -10.2147 2.00000 73 -10.0767 2.00000 74 -10.0738 2.00000 75 -10.0299 2.00000 76 -9.9894 2.00000 77 -9.9765 2.00000 78 -9.9356 2.00000 79 -9.7348 2.00000 80 -9.6816 2.00000 81 -9.6815 2.00000 82 -9.6783 2.00000 83 -9.5543 2.00000 84 -9.5373 2.00000 85 -9.0778 2.00000 86 -9.0280 2.00000 87 -8.7480 2.00000 88 -8.7362 2.00000 89 -8.6152 2.00000 90 -8.5541 2.00000 91 -8.3919 2.00000 92 -8.3673 2.00000 93 -8.2868 2.00000 94 -8.2795 2.00000 95 -8.1666 2.00000 96 -8.1649 2.00000 97 -8.1020 2.00000 98 -8.0957 2.00000 99 -8.0527 2.00000 100 -8.0442 2.00000 101 -7.9795 2.00000 102 -7.9672 2.00000 103 -7.8779 2.00000 104 -7.8442 2.00000 105 -7.7688 2.00000 106 -7.7483 2.00000 107 -7.6610 2.00000 108 -7.6535 2.00000 109 -7.5918 2.00000 110 -7.5580 2.00000 111 -7.5570 2.00000 112 -7.4684 2.00000 113 -7.4495 2.00000 114 -7.4037 2.00000 115 -7.1786 2.00000 116 -7.0309 2.00000 117 -6.9836 2.00000 118 -6.7607 2.00000 119 -6.7332 2.00000 120 -6.7205 2.00000 121 -6.6744 2.00000 122 -6.6489 2.00000 123 -6.4681 2.00000 124 -6.3781 2.00000 125 -6.3495 2.00000 126 -6.2849 2.00000 127 -6.2662 2.00000 128 -6.2224 2.00000 129 -6.1775 2.00000 130 -6.1699 2.00000 131 -6.0789 2.00000 132 -6.0676 2.00000 133 -5.4231 2.00000 134 -5.3405 2.00000 135 -5.2924 2.00000 136 -5.1969 2.00000 137 -5.0202 2.00000 138 -4.9561 2.00000 139 -4.8483 2.00000 140 -4.8367 2.00000 141 -4.5400 2.00000 142 -4.4301 2.00000 143 -4.3953 2.00000 144 -4.3344 2.00000 145 -4.2567 2.00000 146 -4.2372 2.00000 147 -3.9498 2.00000 148 -3.9352 2.00000 149 -3.8298 2.00000 150 -3.7484 2.00000 151 -3.7164 2.00000 152 -3.7146 2.00000 153 -3.5051 2.00000 154 -3.4555 2.00000 155 -2.4538 2.00000 156 -2.4134 2.00000 157 -2.2343 2.00000 158 -2.1627 2.00000 159 -1.9553 2.00000 160 -1.9386 2.00000 161 -0.8885 0.00000 162 -0.7458 0.00000 163 0.2232 0.00000 164 0.3194 0.00000 165 0.9355 0.00000 166 1.0806 0.00000 167 1.5378 0.00000 168 1.6946 0.00000 169 2.0585 0.00000 170 2.0986 0.00000 171 2.1584 0.00000 172 2.2985 0.00000 173 2.4780 0.00000 174 2.5584 0.00000 175 2.6580 0.00000 176 2.6777 0.00000 177 2.8338 0.00000 178 2.9260 0.00000 179 3.0026 0.00000 180 3.1271 0.00000 181 3.1445 0.00000 182 3.1685 0.00000 183 3.2514 0.00000 184 3.2656 0.00000 185 3.3442 0.00000 186 3.4411 0.00000 187 3.5862 0.00000 188 3.6196 0.00000 189 3.7133 0.00000 190 3.7175 0.00000 191 3.9094 0.00000 192 3.9336 0.00000 193 4.1728 0.00000 194 4.1783 0.00000 195 4.3379 0.00000 196 4.4040 0.00000 197 4.5044 0.00000 198 4.5120 0.00000 199 4.6741 0.00000 200 4.6983 0.00000 201 4.8040 0.00000 202 4.8595 0.00000 203 4.8652 0.00000 204 4.9901 0.00000 205 5.0070 0.00000 206 5.0122 0.00000 207 5.0633 0.00000 208 5.2040 0.00000 209 5.2579 0.00000 210 5.3639 0.00000 211 5.4159 0.00000 212 5.4950 0.00000 213 5.6093 0.00000 214 5.6114 0.00000 215 5.6610 0.00000 216 5.6646 0.00000 217 5.7085 0.00000 218 5.7273 0.00000 219 5.7757 0.00000 220 5.8429 0.00000 221 5.8818 0.00000 222 5.8843 0.00000 223 5.9449 0.00000 224 6.0121 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.002 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.009 -0.001 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289036 Edisp (eV): -5.31692 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78839.06801 79248.22668-85759.27015 -393.91847 386.12360 322.60233 Hartree 83623.11242 83961.93578-78000.78250 -200.69953 188.08839 187.08332 E(xc) -1470.72059 -1470.06108 -1473.71857 -0.94503 1.03941 0.86961 Local ************************159395.81601 557.69442 -534.83653 -482.68896 n-local -842.96100 -835.47890 -856.93800 -2.90488 0.77380 1.10989 augment 207.30645 208.70807 219.89059 2.35812 -2.56129 -1.65056 Kinetic 6070.98869 6077.71176 6264.84278 38.77800 -38.32768 -28.29751 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72999 -6.48739 -5.85643 0.08378 -0.10982 -0.01281 ------------------------------------------------------------------------------------- Total 3.12928 0.72937 -3.27761 0.44641 0.18989 -0.98470 in kB 2.70120 0.62959 -2.82924 0.38534 0.16392 -0.84999 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.148E+01 0.145E+03 -.279E+01 -.970E+00 -.147E+03 -.635E+00 -.527E+00 0.151E+01 0.117E-03 -.463E-04 -.253E-03 0.342E+01 0.148E+01 0.145E+03 -.279E+01 -.970E+00 -.147E+03 -.635E+00 -.527E+00 0.151E+01 0.117E-03 -.463E-04 -.253E-03 -.155E+00 0.500E+00 -.279E+03 -.699E-01 -.113E+01 0.279E+03 0.222E+00 0.630E+00 0.107E+01 -.187E-03 0.339E-04 -.263E-03 -.155E+00 0.500E+00 -.279E+03 -.699E-01 -.113E+01 0.279E+03 0.222E+00 0.630E+00 0.107E+01 -.187E-03 0.339E-04 -.263E-03 -.897E+01 -.615E+01 -.290E+03 0.766E+01 0.769E+01 0.284E+03 0.130E+01 -.155E+01 0.592E+01 0.995E-03 0.428E-03 -.341E-03 0.514E+01 0.302E+01 0.993E+03 -.635E+01 -.588E+01 -.999E+03 0.122E+01 0.280E+01 0.612E+01 0.120E-02 -.115E-02 -.840E-05 -.897E+01 -.615E+01 -.290E+03 0.766E+01 0.769E+01 0.284E+03 0.130E+01 -.155E+01 0.592E+01 0.995E-03 0.428E-03 -.341E-03 0.514E+01 0.302E+01 0.993E+03 -.635E+01 -.588E+01 -.999E+03 0.122E+01 0.280E+01 0.612E+01 0.120E-02 -.115E-02 -.840E-05 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.393E-02 0.117E-02 0.130E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.407E-02 -.231E-02 -.747E-04 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.989E+01 -.393E-02 0.117E-02 0.130E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.169E+03 -.115E+04 0.335E+02 -.256E+02 0.187E+02 0.407E-02 -.231E-02 -.747E-04 -.143E+02 -.881E+02 -.861E+03 0.161E+02 0.988E+02 0.892E+03 -.177E+01 -.107E+02 -.305E+02 -.169E-03 -.848E-03 0.943E-03 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.128E+04 -.295E+01 0.421E+02 0.330E+02 0.484E-02 -.510E-02 -.540E-03 -.143E+02 -.881E+02 -.861E+03 0.161E+02 0.988E+02 0.892E+03 -.177E+01 -.107E+02 -.305E+02 -.169E-03 -.848E-03 0.943E-03 -.143E+02 0.234E+03 0.125E+04 0.172E+02 -.276E+03 -.128E+04 -.295E+01 0.421E+02 0.330E+02 0.484E-02 -.510E-02 -.540E-03 0.604E+01 -.203E+03 0.325E+02 -.806E+01 0.244E+03 -.631E+02 0.202E+01 -.410E+02 0.306E+02 0.268E-02 -.363E-03 0.336E-02 0.610E+02 0.984E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 0.314E-02 -.308E-02 0.180E-03 0.604E+01 -.203E+03 0.325E+02 -.806E+01 0.244E+03 -.631E+02 0.202E+01 -.410E+02 0.306E+02 0.268E-02 -.363E-03 0.336E-02 0.610E+02 0.984E+02 0.482E+03 -.660E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.293E+02 0.314E-02 -.308E-02 0.180E-03 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 -.310E-02 -.185E-02 -.565E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.716E+01 0.825E-02 0.107E-02 0.203E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 -.310E-02 -.185E-02 -.565E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.716E+01 0.825E-02 0.107E-02 0.203E-02 -.611E+01 -.164E+02 0.197E+03 -.849E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 0.169E-02 0.455E-03 -.118E-02 0.169E+02 0.304E+02 0.596E+03 -.797E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 0.259E-02 -.542E-02 0.742E-03 -.611E+01 -.164E+02 0.197E+03 -.849E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 0.169E-02 0.455E-03 -.118E-02 0.169E+02 0.304E+02 0.596E+03 -.797E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 0.259E-02 -.542E-02 0.742E-03 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.501E+02 -.736E+02 -.356E+02 0.998E+01 -.198E+02 0.135E-02 -.424E-02 0.117E-02 0.447E+02 -.548E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.531E-02 0.352E-02 0.289E-03 -.369E+02 0.401E+02 0.934E+02 0.725E+02 -.501E+02 -.736E+02 -.356E+02 0.998E+01 -.198E+02 0.135E-02 -.424E-02 0.117E-02 0.447E+02 -.548E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 0.531E-02 0.352E-02 0.289E-03 0.552E+02 -.293E+02 0.172E+03 -.761E+02 0.386E+02 -.141E+03 0.209E+02 -.933E+01 -.309E+02 0.476E-02 0.513E-02 -.171E-02 -.576E+02 -.952E+01 0.519E+03 0.439E+02 -.355E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.229E-02 0.234E-02 0.117E-02 0.552E+02 -.293E+02 0.172E+03 -.761E+02 0.386E+02 -.141E+03 0.209E+02 -.933E+01 -.309E+02 0.476E-02 0.513E-02 -.171E-02 -.576E+02 -.952E+01 0.519E+03 0.439E+02 -.355E+01 -.493E+03 0.138E+02 0.131E+02 -.265E+02 -.229E-02 0.234E-02 0.117E-02 0.301E+01 -.702E+01 -.757E+03 -.207E+02 0.862E+01 0.785E+03 0.177E+02 -.159E+01 -.281E+02 -.534E-03 0.443E-02 0.895E-03 0.322E+02 0.710E+01 -.109E+04 -.528E+02 0.942E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.337E-03 -.666E-03 -.875E-03 0.301E+01 -.702E+01 -.757E+03 -.207E+02 0.862E+01 0.785E+03 0.177E+02 -.159E+01 -.281E+02 -.534E-03 0.443E-02 0.895E-03 0.322E+02 0.710E+01 -.109E+04 -.528E+02 0.942E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.337E-03 -.666E-03 -.875E-03 0.216E+01 0.560E+00 -.786E+03 0.144E+02 0.210E+01 0.813E+03 -.165E+02 -.265E+01 -.268E+02 -.407E-02 0.242E-02 -.165E-02 -.330E+02 0.955E+01 -.108E+04 0.553E+02 0.784E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 -.724E-02 0.382E-02 -.336E-02 0.216E+01 0.560E+00 -.786E+03 0.144E+02 0.210E+01 0.813E+03 -.165E+02 -.265E+01 -.268E+02 -.407E-02 0.242E-02 -.165E-02 -.330E+02 0.955E+01 -.108E+04 0.553E+02 0.784E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 -.724E-02 0.382E-02 -.336E-02 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.340E+01 0.325E+02 -.674E-02 0.635E-02 -.298E-02 0.587E+01 -.909E+01 -.395E+03 -.456E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.247E+02 -.286E-02 -.132E-02 -.255E-02 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.340E+01 0.325E+02 -.674E-02 0.635E-02 -.298E-02 0.587E+01 -.909E+01 -.395E+03 -.456E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.247E+02 -.286E-02 -.132E-02 -.255E-02 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 0.539E-04 0.116E-05 -.329E-03 0.158E+01 0.120E+02 0.173E+03 0.157E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 -.108E-03 0.125E-03 0.406E-03 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.594E+02 0.297E+02 0.181E+01 -.636E+01 -.509E+01 0.539E-04 0.116E-05 -.329E-03 0.158E+01 0.120E+02 0.173E+03 0.157E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 -.108E-03 0.125E-03 0.406E-03 -.494E+02 0.308E+02 -.432E+01 0.556E+02 -.352E+02 0.764E+01 -.615E+01 0.443E+01 -.329E+01 -.520E-04 0.855E-04 -.363E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 -.268E-03 0.897E-04 -.269E-03 -.494E+02 0.308E+02 -.432E+01 0.556E+02 -.352E+02 0.764E+01 -.615E+01 0.443E+01 -.329E+01 -.520E-04 0.855E-04 -.363E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 -.268E-03 0.897E-04 -.269E-03 0.561E+02 0.506E+02 0.580E+02 -.621E+02 -.556E+02 -.609E+02 0.598E+01 0.498E+01 0.296E+01 0.200E-03 -.217E-03 -.814E-04 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.292E+00 -.128E-03 -.280E-03 -.109E-03 0.561E+02 0.506E+02 0.580E+02 -.621E+02 -.556E+02 -.609E+02 0.598E+01 0.498E+01 0.296E+01 0.200E-03 -.217E-03 -.814E-04 -.348E+02 -.242E+02 0.114E+03 0.409E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.292E+00 -.128E-03 -.280E-03 -.109E-03 0.256E+02 -.585E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.292E+01 -.736E+01 0.579E+00 0.879E-04 0.229E-06 -.128E-03 -.915E+01 0.225E+02 0.190E+03 0.979E+01 -.280E+02 -.195E+03 -.617E+00 0.549E+01 0.474E+01 0.523E-03 -.132E-03 -.155E-03 0.256E+02 -.585E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.292E+01 -.736E+01 0.579E+00 0.879E-04 0.229E-06 -.128E-03 -.915E+01 0.225E+02 0.190E+03 0.979E+01 -.280E+02 -.195E+03 -.617E+00 0.549E+01 0.474E+01 0.523E-03 -.132E-03 -.155E-03 -.684E+02 -.189E+02 0.733E+02 0.757E+02 0.203E+02 -.763E+02 -.728E+01 -.135E+01 0.302E+01 0.322E-04 0.190E-03 -.161E-03 0.791E+00 -.248E+01 0.161E+03 -.413E+01 0.302E+01 -.166E+03 0.335E+01 -.534E+00 0.468E+01 -.184E-03 0.279E-03 -.244E-03 -.684E+02 -.189E+02 0.733E+02 0.757E+02 0.203E+02 -.763E+02 -.728E+01 -.135E+01 0.302E+01 0.322E-04 0.190E-03 -.161E-03 0.791E+00 -.248E+01 0.161E+03 -.413E+01 0.302E+01 -.166E+03 0.335E+01 -.534E+00 0.468E+01 -.184E-03 0.279E-03 -.244E-03 0.294E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.382E+01 0.149E-03 0.555E-04 -.299E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.161E+01 -.915E-04 0.117E-03 -.102E-05 0.294E+02 0.263E+02 0.823E+02 -.316E+02 -.301E+02 -.861E+02 0.214E+01 0.380E+01 0.382E+01 0.149E-03 0.555E-04 -.299E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.161E+01 -.915E-04 0.117E-03 -.102E-05 0.272E+01 -.209E+02 -.408E+02 -.388E+01 0.252E+02 0.351E+02 0.117E+01 -.426E+01 0.566E+01 -.552E-04 0.231E-03 0.595E-04 0.162E+02 0.627E+02 -.149E+03 -.165E+02 -.699E+02 0.146E+03 0.340E+00 0.719E+01 0.246E+01 0.569E-05 -.158E-03 -.226E-03 0.272E+01 -.209E+02 -.408E+02 -.388E+01 0.252E+02 0.351E+02 0.117E+01 -.426E+01 0.566E+01 -.552E-04 0.231E-03 0.595E-04 0.162E+02 0.627E+02 -.149E+03 -.165E+02 -.699E+02 0.146E+03 0.340E+00 0.719E+01 0.246E+01 0.569E-05 -.158E-03 -.226E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.139E+01 0.253E-03 0.221E-04 -.601E-04 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.174E-03 -.886E-04 -.195E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.139E+01 0.253E-03 0.221E-04 -.601E-04 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 0.174E-03 -.886E-04 -.195E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.155E+01 -.118E-03 0.912E-04 -.125E-03 0.527E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.261E-04 0.425E-05 -.108E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.155E+01 -.118E-03 0.912E-04 -.125E-03 0.527E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.261E-04 0.425E-05 -.108E-03 -.326E+01 -.139E+02 -.484E+02 0.437E+01 0.177E+02 0.431E+02 -.113E+01 -.380E+01 0.522E+01 -.270E-03 0.117E-03 -.162E-03 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.751E-01 0.745E+01 0.210E+01 -.347E-03 -.154E-04 -.380E-03 -.326E+01 -.139E+02 -.484E+02 0.437E+01 0.177E+02 0.431E+02 -.113E+01 -.380E+01 0.522E+01 -.270E-03 0.117E-03 -.162E-03 -.130E+02 0.656E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.751E-01 0.745E+01 0.210E+01 -.347E-03 -.154E-04 -.380E-03 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.627E+02 0.210E+03 0.591E+01 -.570E+01 -.195E+01 -.848E-04 0.159E-03 -.347E-03 0.388E+02 0.106E+02 -.351E+01 -.454E+02 -.122E+02 -.571E+00 0.665E+01 0.158E+01 0.405E+01 0.367E-04 0.643E-04 -.152E-03 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.627E+02 0.210E+03 0.591E+01 -.570E+01 -.195E+01 -.848E-04 0.159E-03 -.347E-03 0.388E+02 0.106E+02 -.351E+01 -.454E+02 -.122E+02 -.571E+00 0.665E+01 0.158E+01 0.405E+01 0.367E-04 0.643E-04 -.152E-03 -.705E+01 0.530E+02 -.246E+03 0.773E+01 -.587E+02 0.253E+03 -.709E+00 0.573E+01 -.618E+01 -.462E-03 0.128E-03 0.171E-03 -.331E+02 0.223E+02 -.607E+01 0.395E+02 -.250E+02 0.218E+01 -.632E+01 0.271E+01 0.387E+01 0.505E-05 -.213E-03 -.323E-03 -.705E+01 0.530E+02 -.246E+03 0.773E+01 -.587E+02 0.253E+03 -.709E+00 0.573E+01 -.618E+01 -.462E-03 0.128E-03 0.171E-03 -.331E+02 0.223E+02 -.607E+01 0.395E+02 -.250E+02 0.218E+01 -.632E+01 0.271E+01 0.387E+01 0.505E-05 -.213E-03 -.323E-03 ----------------------------------------------------------------------------------------------- 0.213E+00 0.358E+02 0.151E+03 0.242E-12 -.639E-13 -.194E-12 -.232E+00 -.358E+02 -.151E+03 0.191E-01 0.109E-01 -.157E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20665 -0.12995 15.13922 -0.007043 -0.001892 0.008076 3.39859 4.82034 15.13922 -0.007043 -0.001892 0.008076 6.93876 9.14010 21.22304 -0.006991 -0.007549 -0.001041 3.33352 4.18981 21.22304 -0.006991 -0.007549 -0.001041 3.23993 8.19486 19.00828 0.001940 -0.006018 0.012271 3.83509 1.51309 12.62701 0.011642 -0.057827 0.018748 6.84516 3.24457 19.00828 0.001940 -0.006018 0.012271 0.22985 6.46338 12.62701 0.011642 -0.057827 0.018748 0.87961 2.45645 18.78757 -0.005404 0.000047 0.001223 6.34231 7.40022 12.30803 0.006159 -0.003465 -0.009783 4.48484 7.40675 18.78757 -0.005404 0.000047 0.001223 2.73708 2.44992 12.30803 0.006159 -0.003465 -0.009783 3.32009 8.74078 20.48078 0.000530 -0.005525 -0.004453 3.91855 0.35445 11.77147 0.003705 0.046511 0.032388 6.92532 3.79048 20.48078 0.000530 -0.005525 -0.004453 0.31332 5.30475 11.77147 0.003705 0.046511 0.032388 3.11113 9.34312 18.14065 -0.000145 0.006490 -0.003968 3.58954 0.99332 14.09908 0.008671 0.016796 -0.029552 6.71637 4.39283 18.14065 -0.000145 0.006490 -0.003968 -0.01570 5.94361 14.09908 0.008671 0.016796 -0.029552 2.07632 7.27833 18.94937 -0.001925 0.001720 -0.004911 5.13732 2.27954 12.70435 -0.011620 -0.006709 -0.009926 5.68155 2.32803 18.94937 -0.001925 0.001720 -0.004911 1.53208 7.22983 12.70435 -0.011620 -0.006709 -0.009926 1.13589 0.61442 16.57162 0.005987 -0.005529 -0.001980 5.44108 8.78842 14.21073 0.004231 -0.000374 -0.009087 4.74113 5.56471 16.57162 0.005987 -0.005529 -0.001980 1.83585 3.83812 14.21073 0.004231 -0.000374 -0.009087 1.85862 5.14999 16.63934 -0.000808 -0.024135 -0.007832 4.90857 4.60025 13.88606 -0.001749 0.004480 -0.004994 5.46386 0.19969 16.63934 -0.000808 -0.024135 -0.007832 1.30333 9.55055 13.88606 -0.001749 0.004480 -0.004994 0.54062 7.71133 15.88537 -0.012833 -0.018400 -0.022244 6.71913 1.88452 14.64618 0.023116 -0.000120 0.010853 4.14585 2.76104 15.88537 -0.012833 -0.018400 -0.022244 3.11390 6.83481 14.64618 0.023116 -0.000120 0.010853 1.26360 0.58936 20.65488 -0.009683 0.003037 -0.011304 1.24099 7.88230 21.99216 -0.012878 -0.011009 0.003774 4.86883 5.53965 20.65488 -0.009683 0.003037 -0.011304 4.84622 2.93200 21.99216 -0.012878 -0.011009 0.003774 1.75703 5.50479 20.76794 0.013709 -0.001153 0.001733 1.83438 2.91573 21.98306 0.006995 -0.018272 -0.000674 5.36227 0.55450 20.76794 0.013709 -0.001153 0.001733 5.43961 7.86602 21.98306 0.006995 -0.018272 -0.000674 3.42626 5.12037 23.15172 -0.004198 0.000890 0.000138 3.30067 3.38377 19.39313 -0.000470 0.002308 -0.003307 7.03150 0.17008 23.15172 -0.004198 0.000890 0.000138 6.90590 8.33406 19.39313 -0.000470 0.002308 -0.003307 0.93747 1.34621 17.18224 -0.000770 0.004559 0.003753 5.77231 8.25591 13.37413 0.005160 -0.006800 0.008441 4.54270 6.29650 17.18224 -0.000770 0.004559 0.003753 2.16707 3.30562 13.37413 0.005160 -0.006800 0.008441 1.85994 0.10245 16.98139 -0.003304 0.004462 0.003075 4.75651 9.44233 13.91221 -0.001918 0.001769 0.004562 5.46517 5.05274 16.98139 -0.003304 0.004462 0.003075 1.15128 4.49204 13.91221 -0.001918 0.001769 0.004562 1.14528 4.58192 16.29049 0.015858 0.008014 0.005773 5.75950 5.12759 13.91928 0.011120 0.001652 0.000147 4.75052 9.53221 16.29049 0.015858 0.008014 0.005773 2.15426 0.17729 13.91928 0.011120 0.001652 0.000147 1.48002 6.05882 16.55627 0.000869 0.008469 0.001949 5.00756 3.83784 13.24334 0.006057 -0.000056 -0.001554 5.08525 1.10852 16.55627 0.000869 0.008469 0.001949 1.40232 8.78814 13.24334 0.006057 -0.000056 -0.001554 1.43748 7.87360 15.50926 0.010280 0.002371 0.001795 6.11708 1.99250 13.80388 0.000701 0.003459 -0.002689 5.04271 2.92331 15.50926 0.010280 0.002371 0.001795 2.51184 6.94279 13.80388 0.000701 0.003459 -0.002689 0.18638 7.02780 15.17916 0.005741 0.015461 0.016426 0.34102 2.36550 14.43794 -0.014881 -0.005768 0.003893 3.79161 2.07750 15.17916 0.005741 0.015461 0.016426 3.94626 7.31580 14.43794 -0.014881 -0.005768 0.003893 1.10815 1.18394 19.85703 0.000926 -0.009426 0.011268 1.20475 6.94587 21.65818 -0.001826 0.006607 -0.001246 4.71339 6.13424 19.85703 0.000926 -0.009426 0.011268 4.80999 1.99557 21.65818 -0.001826 0.006607 -0.001246 2.08455 0.06053 20.45693 0.000157 -0.000414 0.000092 2.08265 8.19745 21.55700 0.008663 0.006234 -0.001978 5.68979 5.01083 20.45693 0.000157 -0.000414 0.000092 5.68789 3.24715 21.55700 0.008663 0.006234 -0.001978 0.94841 4.95952 20.54759 -0.010893 -0.003844 -0.003174 0.98596 3.21520 21.56185 -0.012364 0.009137 -0.007720 4.55364 0.00923 20.54759 -0.010893 -0.003844 -0.003174 4.59119 8.16550 21.56185 -0.012364 0.009137 -0.007720 1.92504 6.10088 19.95576 -0.004981 0.002664 -0.006456 1.83981 1.96521 21.69980 0.000162 0.015466 0.001967 5.53028 1.15059 19.95576 -0.004981 0.002664 -0.006456 5.44504 6.91551 21.69980 0.000162 0.015466 0.001967 2.73676 5.76081 23.39773 -0.003246 0.008064 -0.002099 2.47946 3.17954 18.88694 -0.001261 0.000744 0.001653 6.34199 0.81051 23.39773 -0.003246 0.008064 -0.002099 6.08470 8.12984 18.88694 -0.001261 0.000744 0.001653 -0.12130 -0.47717 23.87556 -0.018069 0.009474 -0.004466 0.48195 7.98925 18.90547 -0.003120 0.003401 0.002441 3.48394 4.47313 23.87556 -0.018069 0.009474 -0.004466 4.08718 3.03895 18.90547 -0.003120 0.003401 0.002441 ----------------------------------------------------------------------------------- total drift: -0.000444 -0.001071 -0.001643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7882189055 eV energy without entropy= -504.7882189053 energy(sigma->0) = -504.78821891 d Force = 0.1334260E-04[-0.771E-05, 0.344E-04] d Energy = 0.6035376E-05 0.731E-05 d Force = 0.1122820E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1122820E+01-0.980E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2084152E-03 (-0.3346441E-02) number of electron 320.0000005 magnetization augmentation part 24.2910978 magnetization free energy = -0.499471504573E+03 energy without entropy= -0.499471504572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7154929E-04 (-0.8404118E-04) number of electron 320.0000005 magnetization augmentation part 24.2906282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 1.0795 free energy = -0.499471576122E+03 energy without entropy= -0.499471576122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8363975E-05 (-0.2687916E-05) number of electron 320.0000005 magnetization augmentation part 24.2906282 magnetization free energy = -0.499471567758E+03 energy without entropy= -0.499471567758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6452 2 -41.6452 3 -44.6119 4 -44.6119 5-100.0747 6 -96.0380 7-100.0747 8 -96.0380 9 -79.8432 10 -75.7050 11 -79.8432 12 -75.7050 13 -80.1724 14 -75.3064 15 -80.1724 16 -75.3064 17 -79.4080 18 -76.1775 19 -79.4080 20 -76.1775 21 -79.7589 22 -75.9434 23 -79.7589 24 -75.9434 25 -78.5535 26 -77.0966 27 -78.5535 28 -77.0966 29 -78.4280 30 -76.6543 31 -78.4280 32 -76.6543 33 -77.5516 34 -77.2985 35 -77.5516 36 -77.2985 37 -80.7470 38 -80.7313 39 -80.7470 40 -80.7313 41 -80.7051 42 -80.5593 43 -80.7051 44 -80.5593 45 -81.6513 46 -79.8953 47 -81.6513 48 -79.8953 49 -42.4887 50 -39.3853 51 -42.4887 52 -39.3853 53 -42.3273 54 -40.5206 55 -42.3273 56 -40.5206 57 -42.2993 58 -39.8477 59 -42.2993 60 -39.8477 61 -41.8904 62 -39.7649 63 -41.8904 64 -39.7649 65 -41.3784 66 -39.7124 67 -41.3784 68 -39.7124 69 -40.0136 70 -41.0225 71 -40.0136 72 -41.0225 73 -43.7443 74 -44.1732 75 -43.7443 76 -44.1732 77 -44.1081 78 -44.1202 79 -44.1081 80 -44.1202 81 -44.0286 82 -44.0952 83 -44.0286 84 -44.0952 85 -43.4535 86 -44.0321 87 -43.4535 88 -44.0321 89 -45.5066 90 -43.2862 91 -45.5066 92 -43.2862 93 -45.4718 94 -43.2389 95 -45.4718 96 -43.2389 E-fermi : -1.7150 XC(G=0): -4.2338 alpha+bet : -3.1374 Fermi energy: -1.7150080469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5232 2.00000 2 -28.5052 2.00000 3 -26.3532 2.00000 4 -26.3439 2.00000 5 -25.7173 2.00000 6 -25.6213 2.00000 7 -25.5184 2.00000 8 -25.4375 2.00000 9 -25.4125 2.00000 10 -25.1821 2.00000 11 -25.0603 2.00000 12 -25.0136 2.00000 13 -24.6167 2.00000 14 -24.6097 2.00000 15 -24.4401 2.00000 16 -24.4180 2.00000 17 -24.3842 2.00000 18 -24.3651 2.00000 19 -24.3234 2.00000 20 -24.3102 2.00000 21 -24.1387 2.00000 22 -24.0347 2.00000 23 -23.3178 2.00000 24 -23.2932 2.00000 25 -23.1556 2.00000 26 -23.1534 2.00000 27 -22.1719 2.00000 28 -22.1713 2.00000 29 -21.8347 2.00000 30 -21.8269 2.00000 31 -21.6314 2.00000 32 -21.5482 2.00000 33 -21.3126 2.00000 34 -21.2025 2.00000 35 -20.3819 2.00000 36 -20.3206 2.00000 37 -20.2925 2.00000 38 -20.2630 2.00000 39 -20.1043 2.00000 40 -20.0285 2.00000 41 -14.8355 2.00000 42 -14.4391 2.00000 43 -14.2152 2.00000 44 -14.1924 2.00000 45 -13.8554 2.00000 46 -13.7290 2.00000 47 -13.4639 2.00000 48 -13.1302 2.00000 49 -12.9561 2.00000 50 -12.8363 2.00000 51 -12.8261 2.00000 52 -12.8052 2.00000 53 -12.5971 2.00000 54 -12.5644 2.00000 55 -12.0596 2.00000 56 -11.8526 2.00000 57 -11.7692 2.00000 58 -11.6349 2.00000 59 -11.5805 2.00000 60 -11.3328 2.00000 61 -11.3024 2.00000 62 -11.2189 2.00000 63 -11.0356 2.00000 64 -10.8608 2.00000 65 -10.8209 2.00000 66 -10.7186 2.00000 67 -10.6996 2.00000 68 -10.6985 2.00000 69 -10.5849 2.00000 70 -10.4694 2.00000 71 -10.3974 2.00000 72 -10.2310 2.00000 73 -10.1613 2.00000 74 -10.0548 2.00000 75 -10.0285 2.00000 76 -10.0167 2.00000 77 -9.9781 2.00000 78 -9.7786 2.00000 79 -9.7549 2.00000 80 -9.7446 2.00000 81 -9.7387 2.00000 82 -9.6150 2.00000 83 -9.6014 2.00000 84 -9.4899 2.00000 85 -9.1780 2.00000 86 -8.8773 2.00000 87 -8.7270 2.00000 88 -8.6849 2.00000 89 -8.5032 2.00000 90 -8.4853 2.00000 91 -8.4795 2.00000 92 -8.3555 2.00000 93 -8.3503 2.00000 94 -8.3142 2.00000 95 -8.2093 2.00000 96 -8.1638 2.00000 97 -8.0888 2.00000 98 -8.0884 2.00000 99 -7.9680 2.00000 100 -7.9645 2.00000 101 -7.9017 2.00000 102 -7.8977 2.00000 103 -7.8891 2.00000 104 -7.8412 2.00000 105 -7.8138 2.00000 106 -7.8132 2.00000 107 -7.7455 2.00000 108 -7.7357 2.00000 109 -7.7175 2.00000 110 -7.5168 2.00000 111 -7.5123 2.00000 112 -7.4784 2.00000 113 -7.4469 2.00000 114 -7.3210 2.00000 115 -7.1436 2.00000 116 -6.9409 2.00000 117 -6.8038 2.00000 118 -6.7818 2.00000 119 -6.7681 2.00000 120 -6.7243 2.00000 121 -6.7079 2.00000 122 -6.6750 2.00000 123 -6.4962 2.00000 124 -6.4917 2.00000 125 -6.3352 2.00000 126 -6.3251 2.00000 127 -6.2295 2.00000 128 -6.2252 2.00000 129 -6.1769 2.00000 130 -6.0571 2.00000 131 -6.0359 2.00000 132 -5.9751 2.00000 133 -5.3874 2.00000 134 -5.3237 2.00000 135 -5.3234 2.00000 136 -5.2090 2.00000 137 -5.0409 2.00000 138 -4.9786 2.00000 139 -4.8562 2.00000 140 -4.7700 2.00000 141 -4.5146 2.00000 142 -4.4886 2.00000 143 -4.4328 2.00000 144 -4.2901 2.00000 145 -4.2719 2.00000 146 -4.1591 2.00000 147 -3.9356 2.00000 148 -3.9120 2.00000 149 -3.8108 2.00000 150 -3.8058 2.00000 151 -3.7046 2.00000 152 -3.6837 2.00000 153 -3.5685 2.00000 154 -3.4341 2.00000 155 -2.4716 2.00000 156 -2.4099 2.00000 157 -2.2563 2.00000 158 -2.1539 2.00000 159 -1.9543 2.00000 160 -1.9282 2.00000 161 -1.5055 0.00000 162 -0.2881 0.00000 163 0.0003 0.00000 164 0.3638 0.00000 165 1.0363 0.00000 166 1.2515 0.00000 167 1.5165 0.00000 168 1.8430 0.00000 169 1.9652 0.00000 170 1.9799 0.00000 171 1.9933 0.00000 172 2.2433 0.00000 173 2.4604 0.00000 174 2.5034 0.00000 175 2.6904 0.00000 176 2.7788 0.00000 177 2.8713 0.00000 178 2.9551 0.00000 179 2.9882 0.00000 180 3.0140 0.00000 181 3.0200 0.00000 182 3.1743 0.00000 183 3.2033 0.00000 184 3.2874 0.00000 185 3.3870 0.00000 186 3.4789 0.00000 187 3.5564 0.00000 188 3.7491 0.00000 189 3.7519 0.00000 190 3.7957 0.00000 191 3.8060 0.00000 192 3.9456 0.00000 193 4.1237 0.00000 194 4.1378 0.00000 195 4.1513 0.00000 196 4.2085 0.00000 197 4.2812 0.00000 198 4.4719 0.00000 199 4.5169 0.00000 200 4.6175 0.00000 201 4.7172 0.00000 202 4.9649 0.00000 203 4.9789 0.00000 204 5.0399 0.00000 205 5.1673 0.00000 206 5.2373 0.00000 207 5.2854 0.00000 208 5.2912 0.00000 209 5.3301 0.00000 210 5.3555 0.00000 211 5.4739 0.00000 212 5.5015 0.00000 213 5.5610 0.00000 214 5.5830 0.00000 215 5.6488 0.00000 216 5.6522 0.00000 217 5.7467 0.00000 218 5.7920 0.00000 219 5.8092 0.00000 220 5.8719 0.00000 221 5.8877 0.00000 222 5.9602 0.00000 223 5.9770 0.00000 224 6.0654 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5165 2.00000 2 -28.5075 2.00000 3 -26.3504 2.00000 4 -26.3458 2.00000 5 -25.6986 2.00000 6 -25.6527 2.00000 7 -25.4950 2.00000 8 -25.4563 2.00000 9 -25.3656 2.00000 10 -25.2511 2.00000 11 -25.0532 2.00000 12 -25.0310 2.00000 13 -24.6718 2.00000 14 -24.6596 2.00000 15 -24.4341 2.00000 16 -24.4308 2.00000 17 -24.4227 2.00000 18 -24.4169 2.00000 19 -24.2105 2.00000 20 -24.1795 2.00000 21 -24.1161 2.00000 22 -24.0393 2.00000 23 -23.3129 2.00000 24 -23.3005 2.00000 25 -23.1550 2.00000 26 -23.1539 2.00000 27 -22.1688 2.00000 28 -22.1681 2.00000 29 -21.8634 2.00000 30 -21.8626 2.00000 31 -21.5860 2.00000 32 -21.5441 2.00000 33 -21.2767 2.00000 34 -21.2247 2.00000 35 -20.3636 2.00000 36 -20.3278 2.00000 37 -20.2971 2.00000 38 -20.2873 2.00000 39 -20.0795 2.00000 40 -20.0418 2.00000 41 -14.8085 2.00000 42 -14.6318 2.00000 43 -14.2099 2.00000 44 -14.1980 2.00000 45 -13.8596 2.00000 46 -13.7811 2.00000 47 -13.3212 2.00000 48 -13.2595 2.00000 49 -13.0786 2.00000 50 -13.0204 2.00000 51 -12.7751 2.00000 52 -12.7482 2.00000 53 -12.5688 2.00000 54 -12.5031 2.00000 55 -11.9755 2.00000 56 -11.9263 2.00000 57 -11.5967 2.00000 58 -11.5230 2.00000 59 -11.4852 2.00000 60 -11.2818 2.00000 61 -11.2538 2.00000 62 -11.2279 2.00000 63 -10.9824 2.00000 64 -10.8741 2.00000 65 -10.8228 2.00000 66 -10.7790 2.00000 67 -10.7350 2.00000 68 -10.6410 2.00000 69 -10.5694 2.00000 70 -10.4792 2.00000 71 -10.2866 2.00000 72 -10.2141 2.00000 73 -10.1025 2.00000 74 -10.0709 2.00000 75 -10.0313 2.00000 76 -9.9964 2.00000 77 -9.9676 2.00000 78 -9.9653 2.00000 79 -9.7726 2.00000 80 -9.7574 2.00000 81 -9.6883 2.00000 82 -9.5813 2.00000 83 -9.5612 2.00000 84 -9.4627 2.00000 85 -9.1298 2.00000 86 -8.8864 2.00000 87 -8.8093 2.00000 88 -8.7063 2.00000 89 -8.5700 2.00000 90 -8.5441 2.00000 91 -8.3906 2.00000 92 -8.3608 2.00000 93 -8.3142 2.00000 94 -8.2811 2.00000 95 -8.2036 2.00000 96 -8.1297 2.00000 97 -8.0972 2.00000 98 -8.0924 2.00000 99 -8.0531 2.00000 100 -8.0282 2.00000 101 -8.0056 2.00000 102 -7.9675 2.00000 103 -7.9303 2.00000 104 -7.8245 2.00000 105 -7.8085 2.00000 106 -7.7543 2.00000 107 -7.7459 2.00000 108 -7.6981 2.00000 109 -7.6488 2.00000 110 -7.5415 2.00000 111 -7.4935 2.00000 112 -7.4900 2.00000 113 -7.4530 2.00000 114 -7.4427 2.00000 115 -7.0772 2.00000 116 -7.0316 2.00000 117 -6.8299 2.00000 118 -6.8194 2.00000 119 -6.7325 2.00000 120 -6.7124 2.00000 121 -6.6884 2.00000 122 -6.6425 2.00000 123 -6.4218 2.00000 124 -6.4113 2.00000 125 -6.3441 2.00000 126 -6.3300 2.00000 127 -6.2875 2.00000 128 -6.1999 2.00000 129 -6.1756 2.00000 130 -6.1657 2.00000 131 -6.0894 2.00000 132 -6.0666 2.00000 133 -5.3972 2.00000 134 -5.3665 2.00000 135 -5.3062 2.00000 136 -5.2206 2.00000 137 -5.0160 2.00000 138 -4.9801 2.00000 139 -4.8384 2.00000 140 -4.8034 2.00000 141 -4.5065 2.00000 142 -4.5058 2.00000 143 -4.3732 2.00000 144 -4.3165 2.00000 145 -4.2778 2.00000 146 -4.2347 2.00000 147 -3.9492 2.00000 148 -3.9423 2.00000 149 -3.7897 2.00000 150 -3.7759 2.00000 151 -3.7058 2.00000 152 -3.7045 2.00000 153 -3.5243 2.00000 154 -3.4576 2.00000 155 -2.4426 2.00000 156 -2.4133 2.00000 157 -2.2271 2.00000 158 -2.1765 2.00000 159 -1.9549 2.00000 160 -1.9426 2.00000 161 -1.1582 0.00000 162 -0.4465 0.00000 163 0.3466 0.00000 164 0.4561 0.00000 165 0.7479 0.00000 166 1.1743 0.00000 167 1.5022 0.00000 168 1.6378 0.00000 169 1.8053 0.00000 170 1.8617 0.00000 171 2.1890 0.00000 172 2.3527 0.00000 173 2.4701 0.00000 174 2.4832 0.00000 175 2.5941 0.00000 176 2.7386 0.00000 177 2.7818 0.00000 178 2.9151 0.00000 179 3.0810 0.00000 180 3.0911 0.00000 181 3.1355 0.00000 182 3.1649 0.00000 183 3.3028 0.00000 184 3.3818 0.00000 185 3.3860 0.00000 186 3.4864 0.00000 187 3.5314 0.00000 188 3.6836 0.00000 189 3.7833 0.00000 190 3.8352 0.00000 191 3.8980 0.00000 192 4.0449 0.00000 193 4.1985 0.00000 194 4.2427 0.00000 195 4.3001 0.00000 196 4.3688 0.00000 197 4.4498 0.00000 198 4.5202 0.00000 199 4.6223 0.00000 200 4.6431 0.00000 201 4.8093 0.00000 202 4.8142 0.00000 203 4.8798 0.00000 204 4.9959 0.00000 205 5.0245 0.00000 206 5.1197 0.00000 207 5.1491 0.00000 208 5.2208 0.00000 209 5.2933 0.00000 210 5.4054 0.00000 211 5.4253 0.00000 212 5.4929 0.00000 213 5.5419 0.00000 214 5.5637 0.00000 215 5.6542 0.00000 216 5.6689 0.00000 217 5.7528 0.00000 218 5.7914 0.00000 219 5.8059 0.00000 220 5.8497 0.00000 221 5.9034 0.00000 222 5.9365 0.00000 223 6.0242 0.00000 224 6.0327 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5142 2.00000 2 -28.5142 2.00000 3 -26.3484 2.00000 4 -26.3484 2.00000 5 -25.6638 2.00000 6 -25.6638 2.00000 7 -25.5355 2.00000 8 -25.5355 2.00000 9 -25.2140 2.00000 10 -25.2140 2.00000 11 -25.0735 2.00000 12 -25.0735 2.00000 13 -24.6117 2.00000 14 -24.6117 2.00000 15 -24.4291 2.00000 16 -24.4291 2.00000 17 -24.3741 2.00000 18 -24.3741 2.00000 19 -24.3176 2.00000 20 -24.3176 2.00000 21 -24.0821 2.00000 22 -24.0821 2.00000 23 -23.3060 2.00000 24 -23.3060 2.00000 25 -23.1546 2.00000 26 -23.1546 2.00000 27 -22.1717 2.00000 28 -22.1717 2.00000 29 -21.8322 2.00000 30 -21.8322 2.00000 31 -21.5876 2.00000 32 -21.5876 2.00000 33 -21.2618 2.00000 34 -21.2618 2.00000 35 -20.3473 2.00000 36 -20.3473 2.00000 37 -20.2770 2.00000 38 -20.2770 2.00000 39 -20.0674 2.00000 40 -20.0674 2.00000 41 -14.6897 2.00000 42 -14.6897 2.00000 43 -14.2041 2.00000 44 -14.2041 2.00000 45 -13.6204 2.00000 46 -13.6204 2.00000 47 -13.4300 2.00000 48 -13.4300 2.00000 49 -12.9035 2.00000 50 -12.9035 2.00000 51 -12.8106 2.00000 52 -12.8106 2.00000 53 -12.6222 2.00000 54 -12.6222 2.00000 55 -11.9069 2.00000 56 -11.9069 2.00000 57 -11.6455 2.00000 58 -11.6455 2.00000 59 -11.4819 2.00000 60 -11.4819 2.00000 61 -11.2853 2.00000 62 -11.2853 2.00000 63 -10.9228 2.00000 64 -10.9228 2.00000 65 -10.7763 2.00000 66 -10.7763 2.00000 67 -10.7529 2.00000 68 -10.7529 2.00000 69 -10.5663 2.00000 70 -10.5663 2.00000 71 -10.2882 2.00000 72 -10.2882 2.00000 73 -10.0821 2.00000 74 -10.0821 2.00000 75 -10.0247 2.00000 76 -10.0247 2.00000 77 -9.8298 2.00000 78 -9.8298 2.00000 79 -9.7291 2.00000 80 -9.7291 2.00000 81 -9.7026 2.00000 82 -9.7026 2.00000 83 -9.5793 2.00000 84 -9.5793 2.00000 85 -8.9987 2.00000 86 -8.9987 2.00000 87 -8.6991 2.00000 88 -8.6991 2.00000 89 -8.5089 2.00000 90 -8.5089 2.00000 91 -8.4456 2.00000 92 -8.4456 2.00000 93 -8.3246 2.00000 94 -8.3246 2.00000 95 -8.1508 2.00000 96 -8.1508 2.00000 97 -8.0927 2.00000 98 -8.0927 2.00000 99 -8.0113 2.00000 100 -8.0113 2.00000 101 -7.9470 2.00000 102 -7.9470 2.00000 103 -7.8424 2.00000 104 -7.8424 2.00000 105 -7.7541 2.00000 106 -7.7541 2.00000 107 -7.7258 2.00000 108 -7.7258 2.00000 109 -7.5730 2.00000 110 -7.5730 2.00000 111 -7.4764 2.00000 112 -7.4764 2.00000 113 -7.4497 2.00000 114 -7.4497 2.00000 115 -7.0906 2.00000 116 -7.0906 2.00000 117 -6.8765 2.00000 118 -6.8765 2.00000 119 -6.7064 2.00000 120 -6.7064 2.00000 121 -6.6813 2.00000 122 -6.6813 2.00000 123 -6.4460 2.00000 124 -6.4460 2.00000 125 -6.3050 2.00000 126 -6.3050 2.00000 127 -6.2053 2.00000 128 -6.2053 2.00000 129 -6.1588 2.00000 130 -6.1588 2.00000 131 -6.0116 2.00000 132 -6.0116 2.00000 133 -5.3339 2.00000 134 -5.3339 2.00000 135 -5.2578 2.00000 136 -5.2578 2.00000 137 -5.0236 2.00000 138 -5.0236 2.00000 139 -4.8061 2.00000 140 -4.8061 2.00000 141 -4.4908 2.00000 142 -4.4908 2.00000 143 -4.3356 2.00000 144 -4.3356 2.00000 145 -4.2653 2.00000 146 -4.2653 2.00000 147 -3.9392 2.00000 148 -3.9392 2.00000 149 -3.7768 2.00000 150 -3.7768 2.00000 151 -3.7242 2.00000 152 -3.7242 2.00000 153 -3.4940 2.00000 154 -3.4940 2.00000 155 -2.4324 2.00000 156 -2.4324 2.00000 157 -2.2048 2.00000 158 -2.2048 2.00000 159 -1.9469 2.00000 160 -1.9469 2.00000 161 -1.0823 0.00000 162 -1.0823 0.00000 163 0.4111 0.00000 164 0.4111 0.00000 165 1.2324 0.00000 166 1.2324 0.00000 167 1.5775 0.00000 168 1.5775 0.00000 169 1.9030 0.00000 170 1.9030 0.00000 171 2.1670 0.00000 172 2.1670 0.00000 173 2.4844 0.00000 174 2.4844 0.00000 175 2.6528 0.00000 176 2.6528 0.00000 177 2.9117 0.00000 178 2.9117 0.00000 179 3.0168 0.00000 180 3.0168 0.00000 181 3.1145 0.00000 182 3.1145 0.00000 183 3.2378 0.00000 184 3.2378 0.00000 185 3.4280 0.00000 186 3.4280 0.00000 187 3.5975 0.00000 188 3.5975 0.00000 189 3.7364 0.00000 190 3.7364 0.00000 191 3.9324 0.00000 192 3.9324 0.00000 193 4.2837 0.00000 194 4.2837 0.00000 195 4.3970 0.00000 196 4.3970 0.00000 197 4.4967 0.00000 198 4.4967 0.00000 199 4.6131 0.00000 200 4.6131 0.00000 201 4.7793 0.00000 202 4.7793 0.00000 203 4.9446 0.00000 204 4.9446 0.00000 205 5.0050 0.00000 206 5.0050 0.00000 207 5.1962 0.00000 208 5.1962 0.00000 209 5.2229 0.00000 210 5.2229 0.00000 211 5.4458 0.00000 212 5.4458 0.00000 213 5.5350 0.00000 214 5.5350 0.00000 215 5.6194 0.00000 216 5.6194 0.00000 217 5.7041 0.00000 218 5.7041 0.00000 219 5.8373 0.00000 220 5.8373 0.00000 221 5.9211 0.00000 222 5.9211 0.00000 223 5.9788 0.00000 224 5.9788 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5122 2.00000 2 -28.5118 2.00000 3 -26.3491 2.00000 4 -26.3469 2.00000 5 -25.6580 2.00000 6 -25.6447 2.00000 7 -25.5592 2.00000 8 -25.5512 2.00000 9 -25.2110 2.00000 10 -25.1917 2.00000 11 -25.0946 2.00000 12 -25.0876 2.00000 13 -24.6767 2.00000 14 -24.6734 2.00000 15 -24.4290 2.00000 16 -24.4289 2.00000 17 -24.4264 2.00000 18 -24.4153 2.00000 19 -24.1971 2.00000 20 -24.1968 2.00000 21 -24.0742 2.00000 22 -24.0692 2.00000 23 -23.3137 2.00000 24 -23.2993 2.00000 25 -23.1560 2.00000 26 -23.1537 2.00000 27 -22.1703 2.00000 28 -22.1667 2.00000 29 -21.8715 2.00000 30 -21.8597 2.00000 31 -21.5742 2.00000 32 -21.5426 2.00000 33 -21.2816 2.00000 34 -21.2277 2.00000 35 -20.3649 2.00000 36 -20.3294 2.00000 37 -20.2911 2.00000 38 -20.2900 2.00000 39 -20.0862 2.00000 40 -20.0351 2.00000 41 -14.7612 2.00000 42 -14.7149 2.00000 43 -14.2124 2.00000 44 -14.1956 2.00000 45 -13.7344 2.00000 46 -13.7171 2.00000 47 -13.4049 2.00000 48 -13.3552 2.00000 49 -13.0789 2.00000 50 -13.0391 2.00000 51 -12.8052 2.00000 52 -12.7391 2.00000 53 -12.5449 2.00000 54 -12.5416 2.00000 55 -11.8601 2.00000 56 -11.7714 2.00000 57 -11.6829 2.00000 58 -11.6516 2.00000 59 -11.4457 2.00000 60 -11.3207 2.00000 61 -11.2980 2.00000 62 -11.1386 2.00000 63 -10.9759 2.00000 64 -10.8922 2.00000 65 -10.8130 2.00000 66 -10.8084 2.00000 67 -10.7550 2.00000 68 -10.6596 2.00000 69 -10.5992 2.00000 70 -10.4370 2.00000 71 -10.2384 2.00000 72 -10.2147 2.00000 73 -10.0768 2.00000 74 -10.0742 2.00000 75 -10.0301 2.00000 76 -9.9907 2.00000 77 -9.9783 2.00000 78 -9.9358 2.00000 79 -9.7359 2.00000 80 -9.6821 2.00000 81 -9.6821 2.00000 82 -9.6789 2.00000 83 -9.5540 2.00000 84 -9.5375 2.00000 85 -9.0786 2.00000 86 -9.0281 2.00000 87 -8.7486 2.00000 88 -8.7366 2.00000 89 -8.6156 2.00000 90 -8.5547 2.00000 91 -8.3921 2.00000 92 -8.3677 2.00000 93 -8.2873 2.00000 94 -8.2801 2.00000 95 -8.1673 2.00000 96 -8.1653 2.00000 97 -8.1024 2.00000 98 -8.0965 2.00000 99 -8.0537 2.00000 100 -8.0448 2.00000 101 -7.9799 2.00000 102 -7.9677 2.00000 103 -7.8780 2.00000 104 -7.8448 2.00000 105 -7.7691 2.00000 106 -7.7486 2.00000 107 -7.6616 2.00000 108 -7.6538 2.00000 109 -7.5920 2.00000 110 -7.5578 2.00000 111 -7.5572 2.00000 112 -7.4687 2.00000 113 -7.4497 2.00000 114 -7.4047 2.00000 115 -7.1790 2.00000 116 -7.0312 2.00000 117 -6.9845 2.00000 118 -6.7611 2.00000 119 -6.7335 2.00000 120 -6.7210 2.00000 121 -6.6747 2.00000 122 -6.6488 2.00000 123 -6.4686 2.00000 124 -6.3787 2.00000 125 -6.3499 2.00000 126 -6.2856 2.00000 127 -6.2669 2.00000 128 -6.2226 2.00000 129 -6.1775 2.00000 130 -6.1700 2.00000 131 -6.0793 2.00000 132 -6.0680 2.00000 133 -5.4245 2.00000 134 -5.3418 2.00000 135 -5.2935 2.00000 136 -5.1981 2.00000 137 -5.0218 2.00000 138 -4.9580 2.00000 139 -4.8490 2.00000 140 -4.8372 2.00000 141 -4.5408 2.00000 142 -4.4309 2.00000 143 -4.3964 2.00000 144 -4.3355 2.00000 145 -4.2580 2.00000 146 -4.2382 2.00000 147 -3.9497 2.00000 148 -3.9350 2.00000 149 -3.8300 2.00000 150 -3.7487 2.00000 151 -3.7175 2.00000 152 -3.7151 2.00000 153 -3.5056 2.00000 154 -3.4557 2.00000 155 -2.4528 2.00000 156 -2.4127 2.00000 157 -2.2349 2.00000 158 -2.1629 2.00000 159 -1.9550 2.00000 160 -1.9383 2.00000 161 -0.8883 0.00000 162 -0.7457 0.00000 163 0.2235 0.00000 164 0.3198 0.00000 165 0.9357 0.00000 166 1.0806 0.00000 167 1.5381 0.00000 168 1.6949 0.00000 169 2.0583 0.00000 170 2.0984 0.00000 171 2.1591 0.00000 172 2.2987 0.00000 173 2.4781 0.00000 174 2.5585 0.00000 175 2.6573 0.00000 176 2.6776 0.00000 177 2.8331 0.00000 178 2.9253 0.00000 179 3.0030 0.00000 180 3.1269 0.00000 181 3.1440 0.00000 182 3.1681 0.00000 183 3.2501 0.00000 184 3.2659 0.00000 185 3.3438 0.00000 186 3.4406 0.00000 187 3.5852 0.00000 188 3.6183 0.00000 189 3.7107 0.00000 190 3.7168 0.00000 191 3.9055 0.00000 192 3.9289 0.00000 193 4.1704 0.00000 194 4.1746 0.00000 195 4.3342 0.00000 196 4.4028 0.00000 197 4.5007 0.00000 198 4.5090 0.00000 199 4.6697 0.00000 200 4.6966 0.00000 201 4.8020 0.00000 202 4.8532 0.00000 203 4.8562 0.00000 204 4.9835 0.00000 205 5.0063 0.00000 206 5.0102 0.00000 207 5.0618 0.00000 208 5.1990 0.00000 209 5.2573 0.00000 210 5.3559 0.00000 211 5.4150 0.00000 212 5.4922 0.00000 213 5.6026 0.00000 214 5.6077 0.00000 215 5.6571 0.00000 216 5.6597 0.00000 217 5.7018 0.00000 218 5.7253 0.00000 219 5.7725 0.00000 220 5.8414 0.00000 221 5.8789 0.00000 222 5.8821 0.00000 223 5.9415 0.00000 224 6.0101 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.009 -0.001 -0.002 -0.018 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.009 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289032 Edisp (eV): -5.31692 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78840.87651 79250.99907-85761.02453 -393.80399 386.04382 322.45732 Hartree 83625.13622 83964.19156-78002.59618 -200.62001 187.91034 187.03670 E(xc) -1470.73518 -1470.07440 -1473.73007 -0.94442 1.03941 0.86969 Local ************************159399.45419 557.52899 -534.53947 -482.47863 n-local -843.00007 -835.48546 -856.94187 -2.91477 0.78161 1.09832 augment 207.31322 208.71274 219.89491 2.35601 -2.56080 -1.65305 Kinetic 6071.15091 6077.77156 6264.87539 38.76305 -38.33981 -28.30787 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73071 -6.48836 -5.85714 0.08419 -0.10968 -0.01281 ------------------------------------------------------------------------------------- Total 3.16093 0.79487 -3.18665 0.44906 0.22542 -0.99033 in kB 2.72852 0.68613 -2.75072 0.38763 0.19458 -0.85486 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.147E+01 0.145E+03 -.280E+01 -.962E+00 -.147E+03 -.637E+00 -.526E+00 0.150E+01 -.270E-03 0.129E-04 0.148E-02 0.342E+01 0.147E+01 0.145E+03 -.280E+01 -.962E+00 -.147E+03 -.637E+00 -.526E+00 0.150E+01 -.270E-03 0.129E-04 0.148E-02 -.170E+00 0.518E+00 -.279E+03 -.570E-01 -.115E+01 0.279E+03 0.223E+00 0.627E+00 0.107E+01 0.334E-03 -.332E-04 -.768E-03 -.170E+00 0.518E+00 -.279E+03 -.570E-01 -.115E+01 0.279E+03 0.223E+00 0.627E+00 0.107E+01 0.334E-03 -.332E-04 -.768E-03 -.880E+01 -.616E+01 -.290E+03 0.751E+01 0.771E+01 0.284E+03 0.127E+01 -.155E+01 0.592E+01 -.157E-02 -.105E-02 -.229E-02 0.513E+01 0.281E+01 0.993E+03 -.635E+01 -.568E+01 -.999E+03 0.122E+01 0.285E+01 0.613E+01 -.497E-03 -.145E-02 0.413E-02 -.880E+01 -.616E+01 -.290E+03 0.751E+01 0.771E+01 0.284E+03 0.127E+01 -.155E+01 0.592E+01 -.157E-02 -.105E-02 -.229E-02 0.513E+01 0.281E+01 0.993E+03 -.635E+01 -.568E+01 -.999E+03 0.122E+01 0.285E+01 0.613E+01 -.497E-03 -.145E-02 0.413E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.739E-02 -.204E-02 -.561E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.514E-02 0.265E-03 0.582E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.739E-02 -.204E-02 -.561E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.187E+02 -.514E-02 0.265E-03 0.582E-02 -.143E+02 -.881E+02 -.861E+03 0.160E+02 0.989E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.447E-03 0.158E-02 -.305E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.330E+02 -.738E-02 -.111E-01 -.941E-02 -.143E+02 -.881E+02 -.861E+03 0.160E+02 0.989E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.447E-03 0.158E-02 -.305E-02 -.143E+02 0.234E+03 0.125E+04 0.173E+02 -.276E+03 -.129E+04 -.295E+01 0.421E+02 0.330E+02 -.738E-02 -.111E-01 -.941E-02 0.604E+01 -.203E+03 0.324E+02 -.804E+01 0.244E+03 -.630E+02 0.200E+01 -.410E+02 0.306E+02 -.382E-02 -.232E-02 -.613E-02 0.611E+02 0.985E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.293E+02 -.670E-02 -.338E-02 0.146E-01 0.604E+01 -.203E+03 0.324E+02 -.804E+01 0.244E+03 -.630E+02 0.200E+01 -.410E+02 0.306E+02 -.382E-02 -.232E-02 -.613E-02 0.611E+02 0.985E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.293E+02 -.670E-02 -.338E-02 0.146E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 0.508E-02 0.198E-02 -.192E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 -.683E-02 -.122E-02 0.306E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.818E+01 0.508E-02 0.198E-02 -.192E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.124E+03 -.105E+04 -.342E+02 -.198E+02 0.718E+01 -.683E-02 -.122E-02 0.306E-02 -.612E+01 -.164E+02 0.197E+03 -.847E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.533E-02 0.666E-03 0.159E-02 0.169E+02 0.304E+02 0.596E+03 -.801E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 -.666E-02 0.108E-01 0.626E-02 -.612E+01 -.164E+02 0.197E+03 -.847E+01 0.106E+02 -.232E+03 0.146E+02 0.587E+01 0.351E+02 -.533E-02 0.666E-03 0.159E-02 0.169E+02 0.304E+02 0.596E+03 -.801E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 -.666E-02 0.108E-01 0.626E-02 -.369E+02 0.400E+02 0.934E+02 0.725E+02 -.500E+02 -.736E+02 -.356E+02 0.998E+01 -.198E+02 -.406E-03 0.155E-01 -.770E-03 0.447E+02 -.547E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 -.528E-02 -.564E-02 0.569E-02 -.369E+02 0.400E+02 0.934E+02 0.725E+02 -.500E+02 -.736E+02 -.356E+02 0.998E+01 -.198E+02 -.406E-03 0.155E-01 -.770E-03 0.447E+02 -.547E+02 0.734E+03 -.676E+02 0.619E+02 -.722E+03 0.229E+02 -.717E+01 -.116E+02 -.528E-02 -.564E-02 0.569E-02 0.552E+02 -.293E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.209E+02 -.936E+01 -.309E+02 -.192E-02 -.323E-02 0.897E-02 -.576E+02 -.951E+01 0.519E+03 0.438E+02 -.355E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.548E-02 -.440E-02 -.562E-04 0.552E+02 -.293E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.209E+02 -.936E+01 -.309E+02 -.192E-02 -.323E-02 0.897E-02 -.576E+02 -.951E+01 0.519E+03 0.438E+02 -.355E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.548E-02 -.440E-02 -.562E-04 0.294E+01 -.694E+01 -.757E+03 -.206E+02 0.857E+01 0.785E+03 0.177E+02 -.161E+01 -.281E+02 0.325E-02 -.920E-02 -.143E-02 0.323E+02 0.705E+01 -.109E+04 -.529E+02 0.945E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.471E-02 0.482E-02 -.340E-02 0.294E+01 -.694E+01 -.757E+03 -.206E+02 0.857E+01 0.785E+03 0.177E+02 -.161E+01 -.281E+02 0.325E-02 -.920E-02 -.143E-02 0.323E+02 0.705E+01 -.109E+04 -.529E+02 0.945E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.471E-02 0.482E-02 -.340E-02 0.220E+01 0.589E+00 -.786E+03 0.143E+02 0.209E+01 0.813E+03 -.165E+02 -.267E+01 -.268E+02 0.204E-02 -.417E-02 -.205E-02 -.331E+02 0.951E+01 -.108E+04 0.553E+02 0.790E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 0.645E-02 0.408E-03 0.208E-02 0.220E+01 0.589E+00 -.786E+03 0.143E+02 0.209E+01 0.813E+03 -.165E+02 -.267E+01 -.268E+02 0.204E-02 -.417E-02 -.205E-02 -.331E+02 0.951E+01 -.108E+04 0.553E+02 0.790E+01 0.111E+04 -.223E+02 -.174E+02 -.268E+02 0.645E-02 0.408E-03 0.208E-02 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.338E+01 0.325E+02 0.107E-01 -.873E-02 0.167E-02 0.585E+01 -.909E+01 -.395E+03 -.455E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.248E+02 0.447E-02 0.185E-02 0.206E-03 -.321E+02 -.306E+02 -.110E+04 0.587E+02 0.340E+02 0.107E+04 -.266E+02 -.338E+01 0.325E+02 0.107E-01 -.873E-02 0.167E-02 0.585E+01 -.909E+01 -.395E+03 -.455E+01 0.244E+02 0.419E+03 -.131E+01 -.153E+02 -.248E+02 0.447E-02 0.185E-02 0.206E-03 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.297E+02 0.181E+01 -.635E+01 -.509E+01 -.180E-03 -.171E-03 0.570E-04 0.157E+01 0.120E+02 0.173E+03 0.172E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.438E-03 0.411E-03 0.584E-03 0.103E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.297E+02 0.181E+01 -.635E+01 -.509E+01 -.180E-03 -.171E-03 0.570E-04 0.157E+01 0.120E+02 0.173E+03 0.172E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.438E-03 0.411E-03 0.584E-03 -.495E+02 0.308E+02 -.436E+01 0.556E+02 -.353E+02 0.768E+01 -.615E+01 0.443E+01 -.330E+01 -.164E-03 -.171E-03 0.639E-04 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.164E-04 0.182E-03 0.109E-02 -.495E+02 0.308E+02 -.436E+01 0.556E+02 -.353E+02 0.768E+01 -.615E+01 0.443E+01 -.330E+01 -.164E-03 -.171E-03 0.639E-04 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.164E-04 0.182E-03 0.109E-02 0.562E+02 0.507E+02 0.580E+02 -.622E+02 -.556E+02 -.610E+02 0.599E+01 0.499E+01 0.296E+01 -.428E-03 0.611E-03 -.185E-03 -.348E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.293E+00 0.698E-03 0.277E-03 0.993E-03 0.562E+02 0.507E+02 0.580E+02 -.622E+02 -.556E+02 -.610E+02 0.599E+01 0.499E+01 0.296E+01 -.428E-03 0.611E-03 -.185E-03 -.348E+02 -.242E+02 0.114E+03 0.410E+02 0.281E+02 -.113E+03 -.608E+01 -.387E+01 -.293E+00 0.698E-03 0.277E-03 0.993E-03 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.172E-04 0.629E-04 0.327E-07 -.915E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.616E+00 0.549E+01 0.473E+01 -.265E-03 0.415E-03 0.104E-02 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.172E-04 0.629E-04 0.327E-07 -.915E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.616E+00 0.549E+01 0.473E+01 -.265E-03 0.415E-03 0.104E-02 -.684E+02 -.189E+02 0.732E+02 0.757E+02 0.203E+02 -.762E+02 -.728E+01 -.135E+01 0.302E+01 -.286E-03 -.298E-03 0.989E-03 0.770E+00 -.246E+01 0.161E+03 -.410E+01 0.301E+01 -.166E+03 0.335E+01 -.533E+00 0.468E+01 0.257E-03 -.478E-03 0.134E-02 -.684E+02 -.189E+02 0.732E+02 0.757E+02 0.203E+02 -.762E+02 -.728E+01 -.135E+01 0.302E+01 -.286E-03 -.298E-03 0.989E-03 0.770E+00 -.246E+01 0.161E+03 -.410E+01 0.301E+01 -.166E+03 0.335E+01 -.533E+00 0.468E+01 0.257E-03 -.478E-03 0.134E-02 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.302E+02 -.861E+02 0.214E+01 0.381E+01 0.383E+01 -.184E-03 -.477E-03 0.107E-02 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.162E+01 0.193E-03 0.236E-03 0.396E-03 0.295E+02 0.263E+02 0.823E+02 -.316E+02 -.302E+02 -.861E+02 0.214E+01 0.381E+01 0.383E+01 -.184E-03 -.477E-03 0.107E-02 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.684E+01 -.394E+01 0.162E+01 0.193E-03 0.236E-03 0.396E-03 0.274E+01 -.209E+02 -.407E+02 -.390E+01 0.252E+02 0.350E+02 0.117E+01 -.427E+01 0.567E+01 0.324E-04 -.156E-03 -.870E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.339E+00 0.719E+01 0.246E+01 0.236E-03 0.223E-03 -.313E-03 0.274E+01 -.209E+02 -.407E+02 -.390E+01 0.252E+02 0.350E+02 0.117E+01 -.427E+01 0.567E+01 0.324E-04 -.156E-03 -.870E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.339E+00 0.719E+01 0.246E+01 0.236E-03 0.223E-03 -.313E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.139E+01 -.361E-03 -.182E-03 -.272E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.176E-03 0.226E-03 -.267E-03 -.491E+02 0.137E+02 -.104E+03 0.553E+02 -.177E+02 0.103E+03 -.620E+01 0.398E+01 0.139E+01 -.361E-03 -.182E-03 -.272E-03 -.510E+02 -.196E+02 -.148E+03 0.573E+02 0.221E+02 0.145E+03 -.631E+01 -.243E+01 0.316E+01 -.176E-03 0.226E-03 -.267E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.154E+01 0.950E-04 -.243E-03 -.344E-03 0.526E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 0.637E-04 0.921E-04 -.279E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.196E+02 0.104E+03 0.597E+01 0.400E+01 0.154E+01 0.950E-04 -.243E-03 -.344E-03 0.526E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 0.637E-04 0.921E-04 -.279E-03 -.326E+01 -.139E+02 -.483E+02 0.436E+01 0.177E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.409E-03 -.243E-04 -.541E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.753E-01 0.746E+01 0.210E+01 0.303E-03 -.124E-03 -.167E-04 -.326E+01 -.139E+02 -.483E+02 0.436E+01 0.177E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.409E-03 -.243E-04 -.541E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.731E+02 0.151E+03 -.753E-01 0.746E+01 0.210E+01 0.303E-03 -.124E-03 -.167E-04 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.628E+02 0.210E+03 0.590E+01 -.571E+01 -.195E+01 0.225E-03 -.321E-03 0.254E-03 0.388E+02 0.106E+02 -.349E+01 -.454E+02 -.122E+02 -.595E+00 0.665E+01 0.157E+01 0.405E+01 -.993E-04 -.990E-04 -.505E-03 0.580E+02 -.570E+02 -.208E+03 -.639E+02 0.628E+02 0.210E+03 0.590E+01 -.571E+01 -.195E+01 0.225E-03 -.321E-03 0.254E-03 0.388E+02 0.106E+02 -.349E+01 -.454E+02 -.122E+02 -.595E+00 0.665E+01 0.157E+01 0.405E+01 -.993E-04 -.990E-04 -.505E-03 -.699E+01 0.530E+02 -.246E+03 0.767E+01 -.587E+02 0.253E+03 -.703E+00 0.573E+01 -.617E+01 0.882E-03 -.271E-03 -.443E-03 -.332E+02 0.223E+02 -.605E+01 0.395E+02 -.250E+02 0.216E+01 -.632E+01 0.271E+01 0.387E+01 0.395E-04 0.320E-03 -.285E-03 -.699E+01 0.530E+02 -.246E+03 0.767E+01 -.587E+02 0.253E+03 -.703E+00 0.573E+01 -.617E+01 0.882E-03 -.271E-03 -.443E-03 -.332E+02 0.223E+02 -.605E+01 0.395E+02 -.250E+02 0.216E+01 -.632E+01 0.271E+01 0.387E+01 0.395E-04 0.320E-03 -.285E-03 ----------------------------------------------------------------------------------------------- 0.353E+00 0.358E+02 0.151E+03 -.362E-12 0.529E-12 -.953E-12 -.337E+00 -.357E+02 -.151E+03 -.232E-01 -.403E-01 0.445E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20638 -0.12999 15.13930 -0.006697 -0.002503 0.006588 3.39886 4.82030 15.13930 -0.006697 -0.002503 0.006588 6.93863 9.14036 21.22308 -0.007762 -0.009661 -0.001634 3.33339 4.19006 21.22308 -0.007762 -0.009661 -0.001634 3.23982 8.19474 19.00834 -0.005010 -0.000427 0.011710 3.83537 1.51273 12.62735 0.007567 -0.021581 0.017109 6.84506 3.24444 19.00834 -0.005010 -0.000427 0.011710 0.23014 6.46303 12.62735 0.007567 -0.021581 0.017109 0.87928 2.45644 18.78769 0.001785 -0.004751 -0.001309 6.34265 7.40009 12.30793 0.009702 -0.007186 -0.006095 4.48451 7.40674 18.78769 0.001785 -0.004751 -0.001309 2.73741 2.44979 12.30793 0.009702 -0.007186 -0.006095 3.31998 8.74066 20.48083 -0.000702 -0.005256 -0.002842 3.91892 0.35474 11.77187 0.005496 0.020806 0.014808 6.92521 3.79036 20.48083 -0.000702 -0.005256 -0.002842 0.31368 5.30504 11.77187 0.005496 0.020806 0.014808 3.11131 9.34322 18.14091 -0.002336 0.004504 -0.004235 3.58990 0.99336 14.09885 0.006672 0.011404 -0.017020 6.71655 4.39293 18.14091 -0.002336 0.004504 -0.004235 -0.01533 5.94365 14.09885 0.006672 0.011404 -0.017020 2.07609 7.27825 18.94929 0.000240 0.004401 -0.005298 5.13764 2.27951 12.70442 -0.012163 -0.007626 -0.006281 5.68132 2.32795 18.94929 0.000240 0.004401 -0.005298 1.53240 7.22980 12.70442 -0.012163 -0.007626 -0.006281 1.13608 0.61444 16.57166 -0.001061 0.002664 -0.001564 5.44133 8.78807 14.21073 0.000160 0.006422 -0.005791 4.74131 5.56474 16.57166 -0.001061 0.002664 -0.001564 1.83609 3.83777 14.21073 0.000160 0.006422 -0.005791 1.85874 5.14947 16.63946 0.012303 -0.008774 -0.002543 4.90883 4.60049 13.88598 -0.002557 -0.002851 -0.009389 5.46398 0.19917 16.63946 0.012303 -0.008774 -0.002543 1.30359 9.55079 13.88598 -0.002557 -0.002851 -0.009389 0.54071 7.71144 15.88514 -0.009153 -0.013467 -0.015834 6.71930 1.88462 14.64649 0.016681 -0.003090 0.009778 4.14594 2.76115 15.88514 -0.009153 -0.013467 -0.015834 3.11406 6.83492 14.64649 0.016681 -0.003090 0.009778 1.26344 0.58967 20.65490 -0.007812 -0.006261 -0.005671 1.24076 7.88216 21.99221 -0.009502 -0.010443 0.001023 4.86867 5.53996 20.65490 -0.007812 -0.006261 -0.005671 4.84600 2.93186 21.99221 -0.009502 -0.010443 0.001023 1.75692 5.50497 20.76787 0.007531 -0.005855 -0.002919 1.83411 2.91573 21.98293 0.007001 -0.010684 0.001813 5.36215 0.55467 20.76787 0.007531 -0.005855 -0.002919 5.43935 7.86603 21.98293 0.007001 -0.010684 0.001813 3.42576 5.12071 23.15158 -0.004177 0.001069 0.000799 3.30047 3.38378 19.39303 -0.004033 0.004609 -0.000510 7.03100 0.17042 23.15158 -0.004177 0.001069 0.000799 6.90571 8.33408 19.39303 -0.004033 0.004609 -0.000510 0.93739 1.34636 17.18223 0.000735 -0.000009 0.000292 5.77252 8.25582 13.37420 0.007526 -0.010521 0.003766 4.54262 6.29665 17.18223 0.000735 -0.000009 0.000292 2.16729 3.30552 13.37420 0.007526 -0.010521 0.003766 1.85989 0.10260 16.98159 0.002773 0.000413 0.006525 4.75681 9.44215 13.91213 0.001053 -0.001471 0.006096 5.46513 5.05289 16.98159 0.002773 0.000413 0.006525 1.15157 4.49185 13.91213 0.001053 -0.001471 0.006096 1.14574 4.58179 16.29045 0.001268 -0.003271 -0.000887 5.75982 5.12761 13.91934 0.011155 0.001640 -0.000417 4.75097 9.53208 16.29045 0.001268 -0.003271 -0.000887 2.15458 0.17732 13.91934 0.011155 0.001640 -0.000417 1.48040 6.05849 16.55640 0.002134 0.004370 0.002791 5.00779 3.83773 13.24325 0.005425 0.005544 0.003746 5.08564 1.10820 16.55640 0.002134 0.004370 0.002791 1.40256 8.78803 13.24325 0.005425 0.005544 0.003746 1.43781 7.87340 15.50945 0.009755 0.002301 0.001109 6.11722 1.99247 13.80398 0.001099 0.003706 -0.001546 5.04304 2.92310 15.50945 0.009755 0.002301 0.001109 2.51199 6.94277 13.80398 0.001099 0.003706 -0.001546 0.18661 7.02802 15.17935 0.003593 0.012177 0.012163 0.34113 2.36539 14.43814 -0.009969 -0.002948 0.002796 3.79184 2.07772 15.17935 0.003593 0.012177 0.012163 3.94636 7.31569 14.43814 -0.009969 -0.002948 0.002796 1.10781 1.18357 19.85691 0.000932 -0.003942 0.005795 1.20468 6.94578 21.65791 -0.002352 0.007719 -0.000650 4.71304 6.13386 19.85691 0.000932 -0.003942 0.005795 4.80991 1.99548 21.65791 -0.002352 0.007719 -0.000650 2.08419 0.06043 20.45699 -0.000389 0.001303 0.000281 2.08253 8.19740 21.55709 0.005580 0.005460 -0.000087 5.68942 5.01072 20.45699 -0.000389 0.001303 0.000281 5.68776 3.24711 21.55709 0.005580 0.005460 -0.000087 0.94826 4.95938 20.54743 -0.004945 0.000413 -0.000821 0.98566 3.21514 21.56170 -0.011737 0.009178 -0.007743 4.55350 0.00908 20.54743 -0.004945 0.000413 -0.000821 4.59090 8.16543 21.56170 -0.011737 0.009178 -0.007743 1.92495 6.10079 19.95537 -0.005357 0.002113 -0.003662 1.83957 1.96532 21.69995 0.000850 0.009582 -0.000273 5.53018 1.15049 19.95537 -0.005357 0.002113 -0.003662 5.44480 6.91561 21.69995 0.000850 0.009582 -0.000273 2.73662 5.76162 23.39733 -0.003407 0.007792 -0.001962 2.47936 3.17963 18.88670 -0.001622 0.000975 0.002345 6.34186 0.81132 23.39733 -0.003407 0.007792 -0.001962 6.08460 8.12993 18.88670 -0.001622 0.000975 0.002345 -0.12249 -0.47690 23.87545 -0.017421 0.010378 -0.004966 0.48165 7.98942 18.90534 0.001149 0.001636 0.000616 3.48274 4.47339 23.87545 -0.017421 0.010378 -0.004966 4.08689 3.03912 18.90534 0.001149 0.001636 0.000616 ----------------------------------------------------------------------------------- total drift: -0.007479 -0.000470 -0.005125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7884883666 eV energy without entropy= -504.7884883664 energy(sigma->0) = -504.78848837 d Force = 0.2678508E-03[ 0.202E-03, 0.334E-03] d Energy = 0.2694610E-03-0.161E-05 d Force =-0.2826522E+01[-0.283E+01,-0.283E+01] d Ewald =-0.2826522E+01 0.528E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000268 -0.000334 -0.000202 (g-gl).g = 0.138E-02 g.g = 0.158E-02 gl.gl = 0.187E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.845E-04 gamma = 0.73815 trial = 0.20255 opt step = 0.51357 (harmonic = 0.51357) maximal distance =0.00205501 next E = -504.788642 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1360738E-04 (-0.7761431E-02) number of electron 320.0000005 magnetization augmentation part 24.2922953 magnetization free energy = -0.499471589729E+03 energy without entropy= -0.499471589729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1539777E-03 (-0.1886958E-03) number of electron 320.0000005 magnetization augmentation part 24.2915661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 1.1121 free energy = -0.499471743707E+03 energy without entropy= -0.499471743707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1850522E-04 (-0.6435590E-05) number of electron 320.0000005 magnetization augmentation part 24.2921146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 0.9963 1.8380 free energy = -0.499471725202E+03 energy without entropy= -0.499471725201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2305111E-05 (-0.2787383E-05) number of electron 320.0000005 magnetization augmentation part 24.2921146 magnetization free energy = -0.499471722897E+03 energy without entropy= -0.499471722896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6472 2 -41.6472 3 -44.6142 4 -44.6142 5-100.0759 6 -96.0349 7-100.0759 8 -96.0349 9 -79.8462 10 -75.6985 11 -79.8462 12 -75.6985 13 -80.1735 14 -75.3077 15 -80.1735 16 -75.3077 17 -79.4085 18 -76.1806 19 -79.4085 20 -76.1806 21 -79.7599 22 -75.9382 23 -79.7599 24 -75.9382 25 -78.5566 26 -77.0975 27 -78.5566 28 -77.0975 29 -78.4318 30 -76.6533 31 -78.4318 32 -76.6533 33 -77.5563 34 -77.2984 35 -77.5563 36 -77.2984 37 -80.7493 38 -80.7312 39 -80.7493 40 -80.7312 41 -80.7053 42 -80.5596 43 -80.7053 44 -80.5596 45 -81.6525 46 -79.8976 47 -81.6525 48 -79.8976 49 -42.4895 50 -39.3859 51 -42.4895 52 -39.3859 53 -42.3327 54 -40.5216 55 -42.3327 56 -40.5216 57 -42.3099 58 -39.8489 59 -42.3099 60 -39.8489 61 -41.8948 62 -39.7586 63 -41.8948 64 -39.7586 65 -41.3816 66 -39.7091 67 -41.3816 68 -39.7091 69 -40.0238 70 -41.0249 71 -40.0238 72 -41.0249 73 -43.7509 74 -44.1714 75 -43.7509 76 -44.1714 77 -44.1101 78 -44.1193 79 -44.1101 80 -44.1193 81 -44.0256 82 -44.0946 83 -44.0256 84 -44.0946 85 -43.4522 86 -44.0351 87 -43.4522 88 -44.0351 89 -45.5069 90 -43.2889 91 -45.5069 92 -43.2889 93 -45.4728 94 -43.2431 95 -45.4728 96 -43.2431 E-fermi : -1.7147 XC(G=0): -4.2426 alpha+bet : -3.1374 Fermi energy: -1.7146942492 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5254 2.00000 2 -28.5075 2.00000 3 -26.3541 2.00000 4 -26.3448 2.00000 5 -25.7176 2.00000 6 -25.6213 2.00000 7 -25.5205 2.00000 8 -25.4391 2.00000 9 -25.4125 2.00000 10 -25.1820 2.00000 11 -25.0612 2.00000 12 -25.0143 2.00000 13 -24.6191 2.00000 14 -24.6122 2.00000 15 -24.4424 2.00000 16 -24.4202 2.00000 17 -24.3875 2.00000 18 -24.3683 2.00000 19 -24.3249 2.00000 20 -24.3113 2.00000 21 -24.1398 2.00000 22 -24.0362 2.00000 23 -23.3213 2.00000 24 -23.2967 2.00000 25 -23.1616 2.00000 26 -23.1592 2.00000 27 -22.1775 2.00000 28 -22.1771 2.00000 29 -21.8356 2.00000 30 -21.8277 2.00000 31 -21.6322 2.00000 32 -21.5491 2.00000 33 -21.3105 2.00000 34 -21.2004 2.00000 35 -20.3820 2.00000 36 -20.3231 2.00000 37 -20.2868 2.00000 38 -20.2575 2.00000 39 -20.1125 2.00000 40 -20.0341 2.00000 41 -14.8365 2.00000 42 -14.4400 2.00000 43 -14.2163 2.00000 44 -14.1935 2.00000 45 -13.8560 2.00000 46 -13.7297 2.00000 47 -13.4656 2.00000 48 -13.1306 2.00000 49 -12.9556 2.00000 50 -12.8382 2.00000 51 -12.8279 2.00000 52 -12.8066 2.00000 53 -12.5980 2.00000 54 -12.5651 2.00000 55 -12.0609 2.00000 56 -11.8543 2.00000 57 -11.7709 2.00000 58 -11.6369 2.00000 59 -11.5824 2.00000 60 -11.3338 2.00000 61 -11.3033 2.00000 62 -11.2204 2.00000 63 -11.0371 2.00000 64 -10.8659 2.00000 65 -10.8213 2.00000 66 -10.7204 2.00000 67 -10.7038 2.00000 68 -10.6972 2.00000 69 -10.5869 2.00000 70 -10.4703 2.00000 71 -10.3984 2.00000 72 -10.2319 2.00000 73 -10.1623 2.00000 74 -10.0564 2.00000 75 -10.0297 2.00000 76 -10.0184 2.00000 77 -9.9809 2.00000 78 -9.7795 2.00000 79 -9.7569 2.00000 80 -9.7462 2.00000 81 -9.7386 2.00000 82 -9.6165 2.00000 83 -9.6020 2.00000 84 -9.4905 2.00000 85 -9.1784 2.00000 86 -8.8791 2.00000 87 -8.7269 2.00000 88 -8.6864 2.00000 89 -8.5046 2.00000 90 -8.4867 2.00000 91 -8.4813 2.00000 92 -8.3573 2.00000 93 -8.3515 2.00000 94 -8.3153 2.00000 95 -8.2108 2.00000 96 -8.1650 2.00000 97 -8.0903 2.00000 98 -8.0894 2.00000 99 -7.9696 2.00000 100 -7.9656 2.00000 101 -7.9030 2.00000 102 -7.8984 2.00000 103 -7.8909 2.00000 104 -7.8422 2.00000 105 -7.8152 2.00000 106 -7.8145 2.00000 107 -7.7472 2.00000 108 -7.7374 2.00000 109 -7.7187 2.00000 110 -7.5173 2.00000 111 -7.5148 2.00000 112 -7.4807 2.00000 113 -7.4475 2.00000 114 -7.3210 2.00000 115 -7.1437 2.00000 116 -6.9423 2.00000 117 -6.8043 2.00000 118 -6.7816 2.00000 119 -6.7681 2.00000 120 -6.7244 2.00000 121 -6.7094 2.00000 122 -6.6767 2.00000 123 -6.4969 2.00000 124 -6.4920 2.00000 125 -6.3365 2.00000 126 -6.3262 2.00000 127 -6.2312 2.00000 128 -6.2260 2.00000 129 -6.1778 2.00000 130 -6.0577 2.00000 131 -6.0375 2.00000 132 -5.9766 2.00000 133 -5.3901 2.00000 134 -5.3266 2.00000 135 -5.3265 2.00000 136 -5.2121 2.00000 137 -5.0445 2.00000 138 -4.9821 2.00000 139 -4.8567 2.00000 140 -4.7707 2.00000 141 -4.5158 2.00000 142 -4.4891 2.00000 143 -4.4340 2.00000 144 -4.2910 2.00000 145 -4.2731 2.00000 146 -4.1604 2.00000 147 -3.9344 2.00000 148 -3.9105 2.00000 149 -3.8097 2.00000 150 -3.8055 2.00000 151 -3.7037 2.00000 152 -3.6845 2.00000 153 -3.5680 2.00000 154 -3.4337 2.00000 155 -2.4691 2.00000 156 -2.4071 2.00000 157 -2.2565 2.00000 158 -2.1535 2.00000 159 -1.9523 2.00000 160 -1.9264 2.00000 161 -1.5057 0.00000 162 -0.2880 0.00000 163 0.0001 0.00000 164 0.3639 0.00000 165 1.0358 0.00000 166 1.2515 0.00000 167 1.5176 0.00000 168 1.8433 0.00000 169 1.9649 0.00000 170 1.9794 0.00000 171 1.9926 0.00000 172 2.2426 0.00000 173 2.4601 0.00000 174 2.5018 0.00000 175 2.6888 0.00000 176 2.7799 0.00000 177 2.8719 0.00000 178 2.9516 0.00000 179 2.9891 0.00000 180 3.0121 0.00000 181 3.0189 0.00000 182 3.1691 0.00000 183 3.2037 0.00000 184 3.2872 0.00000 185 3.3869 0.00000 186 3.4789 0.00000 187 3.5485 0.00000 188 3.7380 0.00000 189 3.7514 0.00000 190 3.7946 0.00000 191 3.8047 0.00000 192 3.9448 0.00000 193 4.1217 0.00000 194 4.1334 0.00000 195 4.1504 0.00000 196 4.2074 0.00000 197 4.2787 0.00000 198 4.4609 0.00000 199 4.5061 0.00000 200 4.6159 0.00000 201 4.7124 0.00000 202 4.9576 0.00000 203 4.9793 0.00000 204 5.0365 0.00000 205 5.1631 0.00000 206 5.2347 0.00000 207 5.2727 0.00000 208 5.2909 0.00000 209 5.3193 0.00000 210 5.3538 0.00000 211 5.4673 0.00000 212 5.5010 0.00000 213 5.5539 0.00000 214 5.5815 0.00000 215 5.6413 0.00000 216 5.6440 0.00000 217 5.7414 0.00000 218 5.7872 0.00000 219 5.8102 0.00000 220 5.8678 0.00000 221 5.8872 0.00000 222 5.9597 0.00000 223 5.9659 0.00000 224 6.0636 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5188 2.00000 2 -28.5098 2.00000 3 -26.3514 2.00000 4 -26.3467 2.00000 5 -25.6990 2.00000 6 -25.6530 2.00000 7 -25.4968 2.00000 8 -25.4579 2.00000 9 -25.3656 2.00000 10 -25.2512 2.00000 11 -25.0540 2.00000 12 -25.0317 2.00000 13 -24.6746 2.00000 14 -24.6623 2.00000 15 -24.4363 2.00000 16 -24.4324 2.00000 17 -24.4250 2.00000 18 -24.4186 2.00000 19 -24.2127 2.00000 20 -24.1823 2.00000 21 -24.1172 2.00000 22 -24.0409 2.00000 23 -23.3165 2.00000 24 -23.3040 2.00000 25 -23.1609 2.00000 26 -23.1597 2.00000 27 -22.1745 2.00000 28 -22.1739 2.00000 29 -21.8640 2.00000 30 -21.8631 2.00000 31 -21.5870 2.00000 32 -21.5453 2.00000 33 -21.2747 2.00000 34 -21.2227 2.00000 35 -20.3624 2.00000 36 -20.3283 2.00000 37 -20.2938 2.00000 38 -20.2835 2.00000 39 -20.0864 2.00000 40 -20.0475 2.00000 41 -14.8095 2.00000 42 -14.6328 2.00000 43 -14.2109 2.00000 44 -14.1990 2.00000 45 -13.8602 2.00000 46 -13.7818 2.00000 47 -13.3226 2.00000 48 -13.2605 2.00000 49 -13.0797 2.00000 50 -13.0216 2.00000 51 -12.7754 2.00000 52 -12.7492 2.00000 53 -12.5697 2.00000 54 -12.5039 2.00000 55 -11.9770 2.00000 56 -11.9281 2.00000 57 -11.5986 2.00000 58 -11.5249 2.00000 59 -11.4867 2.00000 60 -11.2833 2.00000 61 -11.2552 2.00000 62 -11.2292 2.00000 63 -10.9840 2.00000 64 -10.8780 2.00000 65 -10.8228 2.00000 66 -10.7784 2.00000 67 -10.7393 2.00000 68 -10.6433 2.00000 69 -10.5710 2.00000 70 -10.4804 2.00000 71 -10.2873 2.00000 72 -10.2152 2.00000 73 -10.1043 2.00000 74 -10.0720 2.00000 75 -10.0325 2.00000 76 -9.9985 2.00000 77 -9.9703 2.00000 78 -9.9664 2.00000 79 -9.7735 2.00000 80 -9.7578 2.00000 81 -9.6903 2.00000 82 -9.5828 2.00000 83 -9.5617 2.00000 84 -9.4625 2.00000 85 -9.1301 2.00000 86 -8.8868 2.00000 87 -8.8104 2.00000 88 -8.7078 2.00000 89 -8.5715 2.00000 90 -8.5459 2.00000 91 -8.3919 2.00000 92 -8.3621 2.00000 93 -8.3160 2.00000 94 -8.2827 2.00000 95 -8.2050 2.00000 96 -8.1309 2.00000 97 -8.0987 2.00000 98 -8.0934 2.00000 99 -8.0546 2.00000 100 -8.0294 2.00000 101 -8.0069 2.00000 102 -7.9685 2.00000 103 -7.9317 2.00000 104 -7.8261 2.00000 105 -7.8099 2.00000 106 -7.7558 2.00000 107 -7.7462 2.00000 108 -7.6990 2.00000 109 -7.6502 2.00000 110 -7.5414 2.00000 111 -7.4947 2.00000 112 -7.4917 2.00000 113 -7.4552 2.00000 114 -7.4443 2.00000 115 -7.0775 2.00000 116 -7.0323 2.00000 117 -6.8302 2.00000 118 -6.8194 2.00000 119 -6.7335 2.00000 120 -6.7138 2.00000 121 -6.6896 2.00000 122 -6.6437 2.00000 123 -6.4222 2.00000 124 -6.4118 2.00000 125 -6.3451 2.00000 126 -6.3313 2.00000 127 -6.2886 2.00000 128 -6.2006 2.00000 129 -6.1763 2.00000 130 -6.1666 2.00000 131 -6.0908 2.00000 132 -6.0679 2.00000 133 -5.4002 2.00000 134 -5.3697 2.00000 135 -5.3087 2.00000 136 -5.2234 2.00000 137 -5.0195 2.00000 138 -4.9834 2.00000 139 -4.8392 2.00000 140 -4.8041 2.00000 141 -4.5075 2.00000 142 -4.5064 2.00000 143 -4.3743 2.00000 144 -4.3175 2.00000 145 -4.2788 2.00000 146 -4.2360 2.00000 147 -3.9478 2.00000 148 -3.9409 2.00000 149 -3.7893 2.00000 150 -3.7751 2.00000 151 -3.7056 2.00000 152 -3.7051 2.00000 153 -3.5239 2.00000 154 -3.4572 2.00000 155 -2.4400 2.00000 156 -2.4106 2.00000 157 -2.2271 2.00000 158 -2.1763 2.00000 159 -1.9530 2.00000 160 -1.9407 2.00000 161 -1.1582 0.00000 162 -0.4466 0.00000 163 0.3464 0.00000 164 0.4567 0.00000 165 0.7476 0.00000 166 1.1748 0.00000 167 1.5012 0.00000 168 1.6384 0.00000 169 1.8062 0.00000 170 1.8619 0.00000 171 2.1881 0.00000 172 2.3525 0.00000 173 2.4696 0.00000 174 2.4828 0.00000 175 2.5932 0.00000 176 2.7381 0.00000 177 2.7810 0.00000 178 2.9137 0.00000 179 3.0814 0.00000 180 3.0895 0.00000 181 3.1333 0.00000 182 3.1648 0.00000 183 3.3025 0.00000 184 3.3795 0.00000 185 3.3852 0.00000 186 3.4793 0.00000 187 3.5322 0.00000 188 3.6825 0.00000 189 3.7827 0.00000 190 3.8291 0.00000 191 3.8955 0.00000 192 4.0433 0.00000 193 4.1962 0.00000 194 4.2353 0.00000 195 4.2888 0.00000 196 4.3671 0.00000 197 4.4456 0.00000 198 4.5167 0.00000 199 4.6160 0.00000 200 4.6408 0.00000 201 4.8040 0.00000 202 4.8109 0.00000 203 4.8769 0.00000 204 4.9918 0.00000 205 5.0232 0.00000 206 5.1140 0.00000 207 5.1311 0.00000 208 5.2184 0.00000 209 5.2858 0.00000 210 5.4030 0.00000 211 5.4220 0.00000 212 5.4843 0.00000 213 5.5377 0.00000 214 5.5586 0.00000 215 5.6458 0.00000 216 5.6481 0.00000 217 5.7490 0.00000 218 5.7891 0.00000 219 5.8045 0.00000 220 5.8423 0.00000 221 5.9014 0.00000 222 5.9342 0.00000 223 6.0214 0.00000 224 6.0263 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5165 2.00000 2 -28.5165 2.00000 3 -26.3494 2.00000 4 -26.3494 2.00000 5 -25.6640 2.00000 6 -25.6640 2.00000 7 -25.5371 2.00000 8 -25.5371 2.00000 9 -25.2145 2.00000 10 -25.2145 2.00000 11 -25.0742 2.00000 12 -25.0742 2.00000 13 -24.6141 2.00000 14 -24.6141 2.00000 15 -24.4314 2.00000 16 -24.4314 2.00000 17 -24.3775 2.00000 18 -24.3775 2.00000 19 -24.3187 2.00000 20 -24.3187 2.00000 21 -24.0835 2.00000 22 -24.0835 2.00000 23 -23.3094 2.00000 24 -23.3094 2.00000 25 -23.1605 2.00000 26 -23.1605 2.00000 27 -22.1774 2.00000 28 -22.1774 2.00000 29 -21.8331 2.00000 30 -21.8331 2.00000 31 -21.5885 2.00000 32 -21.5885 2.00000 33 -21.2597 2.00000 34 -21.2597 2.00000 35 -20.3484 2.00000 36 -20.3484 2.00000 37 -20.2717 2.00000 38 -20.2717 2.00000 39 -20.0742 2.00000 40 -20.0742 2.00000 41 -14.6906 2.00000 42 -14.6906 2.00000 43 -14.2051 2.00000 44 -14.2051 2.00000 45 -13.6208 2.00000 46 -13.6208 2.00000 47 -13.4316 2.00000 48 -13.4316 2.00000 49 -12.9035 2.00000 50 -12.9035 2.00000 51 -12.8125 2.00000 52 -12.8125 2.00000 53 -12.6233 2.00000 54 -12.6233 2.00000 55 -11.9083 2.00000 56 -11.9083 2.00000 57 -11.6474 2.00000 58 -11.6474 2.00000 59 -11.4834 2.00000 60 -11.4834 2.00000 61 -11.2864 2.00000 62 -11.2864 2.00000 63 -10.9247 2.00000 64 -10.9247 2.00000 65 -10.7793 2.00000 66 -10.7793 2.00000 67 -10.7540 2.00000 68 -10.7540 2.00000 69 -10.5679 2.00000 70 -10.5679 2.00000 71 -10.2890 2.00000 72 -10.2890 2.00000 73 -10.0834 2.00000 74 -10.0834 2.00000 75 -10.0265 2.00000 76 -10.0265 2.00000 77 -9.8308 2.00000 78 -9.8308 2.00000 79 -9.7312 2.00000 80 -9.7312 2.00000 81 -9.7043 2.00000 82 -9.7043 2.00000 83 -9.5790 2.00000 84 -9.5790 2.00000 85 -8.9989 2.00000 86 -8.9989 2.00000 87 -8.7009 2.00000 88 -8.7009 2.00000 89 -8.5103 2.00000 90 -8.5103 2.00000 91 -8.4473 2.00000 92 -8.4473 2.00000 93 -8.3256 2.00000 94 -8.3256 2.00000 95 -8.1523 2.00000 96 -8.1523 2.00000 97 -8.0940 2.00000 98 -8.0940 2.00000 99 -8.0126 2.00000 100 -8.0126 2.00000 101 -7.9488 2.00000 102 -7.9488 2.00000 103 -7.8437 2.00000 104 -7.8437 2.00000 105 -7.7557 2.00000 106 -7.7557 2.00000 107 -7.7272 2.00000 108 -7.7272 2.00000 109 -7.5728 2.00000 110 -7.5728 2.00000 111 -7.4769 2.00000 112 -7.4769 2.00000 113 -7.4520 2.00000 114 -7.4520 2.00000 115 -7.0915 2.00000 116 -7.0915 2.00000 117 -6.8776 2.00000 118 -6.8776 2.00000 119 -6.7079 2.00000 120 -6.7079 2.00000 121 -6.6808 2.00000 122 -6.6808 2.00000 123 -6.4465 2.00000 124 -6.4465 2.00000 125 -6.3066 2.00000 126 -6.3066 2.00000 127 -6.2062 2.00000 128 -6.2062 2.00000 129 -6.1593 2.00000 130 -6.1593 2.00000 131 -6.0132 2.00000 132 -6.0132 2.00000 133 -5.3368 2.00000 134 -5.3368 2.00000 135 -5.2608 2.00000 136 -5.2608 2.00000 137 -5.0271 2.00000 138 -5.0271 2.00000 139 -4.8068 2.00000 140 -4.8068 2.00000 141 -4.4915 2.00000 142 -4.4915 2.00000 143 -4.3366 2.00000 144 -4.3366 2.00000 145 -4.2669 2.00000 146 -4.2669 2.00000 147 -3.9378 2.00000 148 -3.9378 2.00000 149 -3.7758 2.00000 150 -3.7758 2.00000 151 -3.7242 2.00000 152 -3.7242 2.00000 153 -3.4937 2.00000 154 -3.4937 2.00000 155 -2.4298 2.00000 156 -2.4298 2.00000 157 -2.2047 2.00000 158 -2.2047 2.00000 159 -1.9450 2.00000 160 -1.9450 2.00000 161 -1.0824 0.00000 162 -1.0824 0.00000 163 0.4108 0.00000 164 0.4108 0.00000 165 1.2322 0.00000 166 1.2322 0.00000 167 1.5776 0.00000 168 1.5776 0.00000 169 1.9031 0.00000 170 1.9031 0.00000 171 2.1674 0.00000 172 2.1674 0.00000 173 2.4841 0.00000 174 2.4841 0.00000 175 2.6519 0.00000 176 2.6519 0.00000 177 2.9120 0.00000 178 2.9120 0.00000 179 3.0147 0.00000 180 3.0147 0.00000 181 3.1128 0.00000 182 3.1128 0.00000 183 3.2354 0.00000 184 3.2354 0.00000 185 3.4287 0.00000 186 3.4287 0.00000 187 3.5933 0.00000 188 3.5933 0.00000 189 3.7275 0.00000 190 3.7275 0.00000 191 3.9299 0.00000 192 3.9299 0.00000 193 4.2795 0.00000 194 4.2795 0.00000 195 4.3895 0.00000 196 4.3895 0.00000 197 4.4917 0.00000 198 4.4917 0.00000 199 4.6112 0.00000 200 4.6112 0.00000 201 4.7777 0.00000 202 4.7777 0.00000 203 4.9436 0.00000 204 4.9436 0.00000 205 4.9960 0.00000 206 4.9960 0.00000 207 5.1942 0.00000 208 5.1942 0.00000 209 5.2219 0.00000 210 5.2219 0.00000 211 5.4445 0.00000 212 5.4445 0.00000 213 5.5322 0.00000 214 5.5322 0.00000 215 5.6173 0.00000 216 5.6173 0.00000 217 5.7015 0.00000 218 5.7015 0.00000 219 5.8338 0.00000 220 5.8338 0.00000 221 5.9158 0.00000 222 5.9158 0.00000 223 5.9756 0.00000 224 5.9756 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5145 2.00000 2 -28.5141 2.00000 3 -26.3501 2.00000 4 -26.3478 2.00000 5 -25.6583 2.00000 6 -25.6443 2.00000 7 -25.5611 2.00000 8 -25.5527 2.00000 9 -25.2109 2.00000 10 -25.1930 2.00000 11 -25.0942 2.00000 12 -25.0891 2.00000 13 -24.6793 2.00000 14 -24.6763 2.00000 15 -24.4311 2.00000 16 -24.4310 2.00000 17 -24.4284 2.00000 18 -24.4167 2.00000 19 -24.1998 2.00000 20 -24.1989 2.00000 21 -24.0761 2.00000 22 -24.0703 2.00000 23 -23.3172 2.00000 24 -23.3028 2.00000 25 -23.1619 2.00000 26 -23.1596 2.00000 27 -22.1761 2.00000 28 -22.1724 2.00000 29 -21.8721 2.00000 30 -21.8604 2.00000 31 -21.5753 2.00000 32 -21.5438 2.00000 33 -21.2797 2.00000 34 -21.2256 2.00000 35 -20.3630 2.00000 36 -20.3310 2.00000 37 -20.2888 2.00000 38 -20.2850 2.00000 39 -20.0933 2.00000 40 -20.0406 2.00000 41 -14.7620 2.00000 42 -14.7161 2.00000 43 -14.2134 2.00000 44 -14.1967 2.00000 45 -13.7341 2.00000 46 -13.7186 2.00000 47 -13.4067 2.00000 48 -13.3558 2.00000 49 -13.0805 2.00000 50 -13.0400 2.00000 51 -12.8060 2.00000 52 -12.7398 2.00000 53 -12.5454 2.00000 54 -12.5428 2.00000 55 -11.8620 2.00000 56 -11.7729 2.00000 57 -11.6849 2.00000 58 -11.6530 2.00000 59 -11.4474 2.00000 60 -11.3219 2.00000 61 -11.2996 2.00000 62 -11.1401 2.00000 63 -10.9781 2.00000 64 -10.8931 2.00000 65 -10.8140 2.00000 66 -10.8107 2.00000 67 -10.7578 2.00000 68 -10.6621 2.00000 69 -10.6007 2.00000 70 -10.4383 2.00000 71 -10.2396 2.00000 72 -10.2154 2.00000 73 -10.0780 2.00000 74 -10.0755 2.00000 75 -10.0312 2.00000 76 -9.9927 2.00000 77 -9.9812 2.00000 78 -9.9368 2.00000 79 -9.7377 2.00000 80 -9.6842 2.00000 81 -9.6838 2.00000 82 -9.6798 2.00000 83 -9.5530 2.00000 84 -9.5372 2.00000 85 -9.0797 2.00000 86 -9.0280 2.00000 87 -8.7504 2.00000 88 -8.7380 2.00000 89 -8.6171 2.00000 90 -8.5566 2.00000 91 -8.3933 2.00000 92 -8.3692 2.00000 93 -8.2888 2.00000 94 -8.2818 2.00000 95 -8.1686 2.00000 96 -8.1666 2.00000 97 -8.1037 2.00000 98 -8.0982 2.00000 99 -8.0550 2.00000 100 -8.0463 2.00000 101 -7.9813 2.00000 102 -7.9694 2.00000 103 -7.8789 2.00000 104 -7.8466 2.00000 105 -7.7703 2.00000 106 -7.7499 2.00000 107 -7.6634 2.00000 108 -7.6550 2.00000 109 -7.5916 2.00000 110 -7.5584 2.00000 111 -7.5575 2.00000 112 -7.4695 2.00000 113 -7.4507 2.00000 114 -7.4072 2.00000 115 -7.1796 2.00000 116 -7.0320 2.00000 117 -6.9858 2.00000 118 -6.7622 2.00000 119 -6.7347 2.00000 120 -6.7220 2.00000 121 -6.6751 2.00000 122 -6.6485 2.00000 123 -6.4691 2.00000 124 -6.3804 2.00000 125 -6.3516 2.00000 126 -6.2862 2.00000 127 -6.2680 2.00000 128 -6.2233 2.00000 129 -6.1783 2.00000 130 -6.1705 2.00000 131 -6.0806 2.00000 132 -6.0693 2.00000 133 -5.4277 2.00000 134 -5.3447 2.00000 135 -5.2963 2.00000 136 -5.2009 2.00000 137 -5.0250 2.00000 138 -4.9617 2.00000 139 -4.8498 2.00000 140 -4.8377 2.00000 141 -4.5416 2.00000 142 -4.4318 2.00000 143 -4.3975 2.00000 144 -4.3364 2.00000 145 -4.2594 2.00000 146 -4.2391 2.00000 147 -3.9485 2.00000 148 -3.9337 2.00000 149 -3.8294 2.00000 150 -3.7480 2.00000 151 -3.7179 2.00000 152 -3.7147 2.00000 153 -3.5055 2.00000 154 -3.4553 2.00000 155 -2.4499 2.00000 156 -2.4104 2.00000 157 -2.2350 2.00000 158 -2.1624 2.00000 159 -1.9531 2.00000 160 -1.9364 2.00000 161 -0.8882 0.00000 162 -0.7459 0.00000 163 0.2235 0.00000 164 0.3198 0.00000 165 0.9360 0.00000 166 1.0806 0.00000 167 1.5378 0.00000 168 1.6951 0.00000 169 2.0574 0.00000 170 2.0982 0.00000 171 2.1599 0.00000 172 2.2985 0.00000 173 2.4775 0.00000 174 2.5579 0.00000 175 2.6574 0.00000 176 2.6770 0.00000 177 2.8327 0.00000 178 2.9242 0.00000 179 3.0029 0.00000 180 3.1259 0.00000 181 3.1425 0.00000 182 3.1694 0.00000 183 3.2479 0.00000 184 3.2665 0.00000 185 3.3425 0.00000 186 3.4397 0.00000 187 3.5835 0.00000 188 3.6161 0.00000 189 3.7060 0.00000 190 3.7155 0.00000 191 3.8994 0.00000 192 3.9207 0.00000 193 4.1659 0.00000 194 4.1679 0.00000 195 4.3276 0.00000 196 4.4006 0.00000 197 4.4942 0.00000 198 4.5038 0.00000 199 4.6636 0.00000 200 4.6934 0.00000 201 4.7975 0.00000 202 4.8358 0.00000 203 4.8511 0.00000 204 4.9743 0.00000 205 5.0047 0.00000 206 5.0077 0.00000 207 5.0593 0.00000 208 5.1921 0.00000 209 5.2560 0.00000 210 5.3460 0.00000 211 5.4134 0.00000 212 5.4873 0.00000 213 5.5910 0.00000 214 5.6024 0.00000 215 5.6475 0.00000 216 5.6583 0.00000 217 5.6927 0.00000 218 5.7227 0.00000 219 5.7682 0.00000 220 5.8397 0.00000 221 5.8756 0.00000 222 5.8795 0.00000 223 5.9396 0.00000 224 6.0078 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.018 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.018 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289042 Edisp (eV): -5.31691 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78843.65386 79255.25417-85763.71599 -393.62779 385.92229 322.23471 Hartree 83628.33932 83967.75837-78005.51277 -200.51915 187.64668 186.96614 E(xc) -1470.76004 -1470.09734 -1473.75039 -0.94424 1.03918 0.86950 Local ************************159405.17237 557.28935 -534.10114 -482.15942 n-local -843.06778 -835.50640 -856.95777 -2.92515 0.79549 1.08159 augment 207.32514 208.71999 219.90342 2.35405 -2.56020 -1.65679 Kinetic 6071.38128 6077.83420 6264.90728 38.74034 -38.35690 -28.32161 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73180 -6.48984 -5.85823 0.08483 -0.10946 -0.01281 ------------------------------------------------------------------------------------- Total 3.17468 0.85899 -3.07341 0.45224 0.27593 -0.99871 in kB 2.74039 0.74149 -2.65298 0.39037 0.23818 -0.86208 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 0.145E+01 0.145E+03 -.280E+01 -.948E+00 -.147E+03 -.640E+00 -.526E+00 0.150E+01 -.354E-03 -.869E-04 0.188E-02 0.343E+01 0.145E+01 0.145E+03 -.280E+01 -.948E+00 -.147E+03 -.640E+00 -.526E+00 0.150E+01 -.354E-03 -.869E-04 0.188E-02 -.192E+00 0.546E+00 -.280E+03 -.372E-01 -.117E+01 0.279E+03 0.223E+00 0.621E+00 0.106E+01 0.141E-03 0.201E-03 -.981E-03 -.192E+00 0.546E+00 -.280E+03 -.372E-01 -.117E+01 0.279E+03 0.223E+00 0.621E+00 0.106E+01 0.141E-03 0.201E-03 -.981E-03 -.857E+01 -.618E+01 -.290E+03 0.729E+01 0.773E+01 0.284E+03 0.125E+01 -.154E+01 0.592E+01 -.242E-03 -.127E-02 -.117E-02 0.512E+01 0.250E+01 0.992E+03 -.634E+01 -.538E+01 -.999E+03 0.122E+01 0.292E+01 0.614E+01 0.338E-02 -.172E-02 0.642E-02 -.857E+01 -.618E+01 -.290E+03 0.729E+01 0.773E+01 0.284E+03 0.125E+01 -.154E+01 0.592E+01 -.242E-03 -.127E-02 -.117E-02 0.512E+01 0.250E+01 0.992E+03 -.634E+01 -.538E+01 -.999E+03 0.122E+01 0.292E+01 0.614E+01 0.338E-02 -.172E-02 0.642E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.219E+02 0.987E+01 -.113E-02 0.897E-03 -.117E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.312E-02 -.361E-02 0.620E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.219E+02 0.987E+01 -.113E-02 0.897E-03 -.117E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 0.312E-02 -.361E-02 0.620E-02 -.142E+02 -.882E+02 -.861E+03 0.160E+02 0.989E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.961E-03 -.988E-03 -.288E-02 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.296E+01 0.422E+02 0.331E+02 -.788E-03 0.483E-02 0.641E-02 -.142E+02 -.882E+02 -.861E+03 0.160E+02 0.989E+02 0.892E+03 -.178E+01 -.107E+02 -.305E+02 0.961E-03 -.988E-03 -.288E-02 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.296E+01 0.422E+02 0.331E+02 -.788E-03 0.483E-02 0.641E-02 0.603E+01 -.203E+03 0.323E+02 -.802E+01 0.244E+03 -.629E+02 0.198E+01 -.410E+02 0.306E+02 0.539E-03 -.836E-03 -.527E-03 0.611E+02 0.986E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.294E+02 0.214E-03 0.104E-02 0.215E-02 0.603E+01 -.203E+03 0.323E+02 -.802E+01 0.244E+03 -.629E+02 0.198E+01 -.410E+02 0.306E+02 0.539E-03 -.836E-03 -.527E-03 0.611E+02 0.986E+02 0.481E+03 -.660E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.294E+02 0.214E-03 0.104E-02 0.215E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 -.274E-03 -.134E-02 -.206E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.721E+01 -.113E-02 -.178E-02 0.378E-02 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.819E+01 -.274E-03 -.134E-02 -.206E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.721E+01 -.113E-02 -.178E-02 0.378E-02 -.616E+01 -.164E+02 0.197E+03 -.844E+01 0.106E+02 -.232E+03 0.146E+02 0.586E+01 0.351E+02 -.344E-03 -.649E-03 0.261E-02 0.170E+02 0.303E+02 0.596E+03 -.807E+01 -.417E+02 -.570E+03 -.892E+01 0.114E+02 -.266E+02 0.383E-03 0.450E-04 0.631E-02 -.616E+01 -.164E+02 0.197E+03 -.844E+01 0.106E+02 -.232E+03 0.146E+02 0.586E+01 0.351E+02 -.344E-03 -.649E-03 0.261E-02 0.170E+02 0.303E+02 0.596E+03 -.807E+01 -.417E+02 -.570E+03 -.892E+01 0.114E+02 -.266E+02 0.383E-03 0.450E-04 0.631E-02 -.369E+02 0.399E+02 0.934E+02 0.725E+02 -.499E+02 -.736E+02 -.356E+02 0.999E+01 -.198E+02 0.583E-03 -.120E-02 0.258E-02 0.448E+02 -.547E+02 0.734E+03 -.677E+02 0.618E+02 -.722E+03 0.229E+02 -.717E+01 -.115E+02 0.282E-03 -.223E-03 0.577E-02 -.369E+02 0.399E+02 0.934E+02 0.725E+02 -.499E+02 -.736E+02 -.356E+02 0.999E+01 -.198E+02 0.583E-03 -.120E-02 0.258E-02 0.448E+02 -.547E+02 0.734E+03 -.677E+02 0.618E+02 -.722E+03 0.229E+02 -.717E+01 -.115E+02 0.282E-03 -.223E-03 0.577E-02 0.551E+02 -.293E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.209E+02 -.940E+01 -.309E+02 -.829E-03 0.602E-03 0.415E-02 -.575E+02 -.951E+01 0.519E+03 0.437E+02 -.355E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 0.281E-04 0.153E-03 0.558E-02 0.551E+02 -.293E+02 0.172E+03 -.760E+02 0.387E+02 -.141E+03 0.209E+02 -.940E+01 -.309E+02 -.829E-03 0.602E-03 0.415E-02 -.575E+02 -.951E+01 0.519E+03 0.437E+02 -.355E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 0.281E-04 0.153E-03 0.558E-02 0.284E+01 -.685E+01 -.757E+03 -.205E+02 0.850E+01 0.785E+03 0.177E+02 -.166E+01 -.281E+02 -.165E-02 0.737E-03 -.226E-02 0.323E+02 0.699E+01 -.109E+04 -.529E+02 0.950E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.699E-03 -.538E-03 -.255E-02 0.284E+01 -.685E+01 -.757E+03 -.205E+02 0.850E+01 0.785E+03 0.177E+02 -.166E+01 -.281E+02 -.165E-02 0.737E-03 -.226E-02 0.323E+02 0.699E+01 -.109E+04 -.529E+02 0.950E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.699E-03 -.538E-03 -.255E-02 0.226E+01 0.624E+00 -.786E+03 0.142E+02 0.207E+01 0.813E+03 -.165E+02 -.269E+01 -.268E+02 0.113E-02 -.705E-04 -.276E-02 -.331E+02 0.944E+01 -.108E+04 0.554E+02 0.799E+01 0.111E+04 -.223E+02 -.174E+02 -.267E+02 -.781E-03 -.386E-03 -.201E-02 0.226E+01 0.624E+00 -.786E+03 0.142E+02 0.207E+01 0.813E+03 -.165E+02 -.269E+01 -.268E+02 0.113E-02 -.705E-04 -.276E-02 -.331E+02 0.944E+01 -.108E+04 0.554E+02 0.799E+01 0.111E+04 -.223E+02 -.174E+02 -.267E+02 -.781E-03 -.386E-03 -.201E-02 -.322E+02 -.305E+02 -.110E+04 0.588E+02 0.339E+02 0.107E+04 -.266E+02 -.336E+01 0.325E+02 -.704E-03 0.193E-02 -.215E-02 0.583E+01 -.908E+01 -.395E+03 -.454E+01 0.244E+02 0.419E+03 -.130E+01 -.153E+02 -.248E+02 0.370E-03 0.898E-03 -.280E-02 -.322E+02 -.305E+02 -.110E+04 0.588E+02 0.339E+02 0.107E+04 -.266E+02 -.336E+01 0.325E+02 -.704E-03 0.193E-02 -.215E-02 0.583E+01 -.908E+01 -.395E+03 -.454E+01 0.244E+02 0.419E+03 -.130E+01 -.153E+02 -.248E+02 0.370E-03 0.898E-03 -.280E-02 0.104E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.296E+02 0.181E+01 -.635E+01 -.508E+01 -.607E-04 -.580E-04 0.228E-03 0.155E+01 0.121E+02 0.173E+03 0.196E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.451E+01 -.251E-03 0.354E-03 0.148E-02 0.104E+02 -.530E+02 -.246E+02 -.121E+02 0.593E+02 0.296E+02 0.181E+01 -.635E+01 -.508E+01 -.607E-04 -.580E-04 0.228E-03 0.155E+01 0.121E+02 0.173E+03 0.196E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.451E+01 -.251E-03 0.354E-03 0.148E-02 -.495E+02 0.309E+02 -.441E+01 0.557E+02 -.353E+02 0.775E+01 -.615E+01 0.443E+01 -.330E+01 -.133E-03 -.673E-04 0.185E-03 0.409E+02 -.237E+02 0.136E+03 -.462E+02 0.288E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.735E-04 0.193E-03 0.904E-03 -.495E+02 0.309E+02 -.441E+01 0.557E+02 -.353E+02 0.775E+01 -.615E+01 0.443E+01 -.330E+01 -.133E-03 -.673E-04 0.185E-03 0.409E+02 -.237E+02 0.136E+03 -.462E+02 0.288E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.735E-04 0.193E-03 0.904E-03 0.562E+02 0.507E+02 0.581E+02 -.623E+02 -.557E+02 -.611E+02 0.601E+01 0.500E+01 0.297E+01 0.537E-03 0.344E-03 0.692E-03 -.349E+02 -.242E+02 0.114E+03 0.410E+02 0.280E+02 -.113E+03 -.608E+01 -.387E+01 -.295E+00 0.612E-03 0.330E-03 0.868E-03 0.562E+02 0.507E+02 0.581E+02 -.623E+02 -.557E+02 -.611E+02 0.601E+01 0.500E+01 0.297E+01 0.537E-03 0.344E-03 0.692E-03 -.349E+02 -.242E+02 0.114E+03 0.410E+02 0.280E+02 -.113E+03 -.608E+01 -.387E+01 -.295E+00 0.612E-03 0.330E-03 0.868E-03 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.578E+00 0.137E-03 -.432E-03 0.454E-03 -.913E+01 0.224E+02 0.190E+03 0.977E+01 -.279E+02 -.195E+03 -.614E+00 0.548E+01 0.472E+01 0.116E-03 -.536E-03 0.542E-03 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.578E+00 0.137E-03 -.432E-03 0.454E-03 -.913E+01 0.224E+02 0.190E+03 0.977E+01 -.279E+02 -.195E+03 -.614E+00 0.548E+01 0.472E+01 0.116E-03 -.536E-03 0.542E-03 -.684E+02 -.189E+02 0.732E+02 0.757E+02 0.202E+02 -.762E+02 -.728E+01 -.135E+01 0.302E+01 -.217E-03 -.674E-04 0.808E-03 0.738E+00 -.245E+01 0.161E+03 -.406E+01 0.299E+01 -.166E+03 0.334E+01 -.531E+00 0.467E+01 -.241E-03 -.128E-04 0.714E-03 -.684E+02 -.189E+02 0.732E+02 0.757E+02 0.202E+02 -.762E+02 -.728E+01 -.135E+01 0.302E+01 -.217E-03 -.674E-04 0.808E-03 0.738E+00 -.245E+01 0.161E+03 -.406E+01 0.299E+01 -.166E+03 0.334E+01 -.531E+00 0.467E+01 -.241E-03 -.128E-04 0.714E-03 0.295E+02 0.264E+02 0.823E+02 -.316E+02 -.303E+02 -.862E+02 0.215E+01 0.382E+01 0.384E+01 -.100E-03 -.308E-04 0.715E-03 -.601E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 -.117E-03 0.141E-04 0.911E-03 0.295E+02 0.264E+02 0.823E+02 -.316E+02 -.303E+02 -.862E+02 0.215E+01 0.382E+01 0.384E+01 -.100E-03 -.308E-04 0.715E-03 -.601E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 -.117E-03 0.141E-04 0.911E-03 0.277E+01 -.209E+02 -.406E+02 -.393E+01 0.252E+02 0.349E+02 0.117E+01 -.427E+01 0.568E+01 -.142E-03 -.259E-03 -.234E-04 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.337E+00 0.718E+01 0.247E+01 0.148E-03 -.295E-04 -.342E-03 0.277E+01 -.209E+02 -.406E+02 -.393E+01 0.252E+02 0.349E+02 0.117E+01 -.427E+01 0.568E+01 -.142E-03 -.259E-03 -.234E-04 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.337E+00 0.718E+01 0.247E+01 0.148E-03 -.295E-04 -.342E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 -.389E-03 0.189E-03 -.351E-03 -.510E+02 -.196E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.196E-03 -.295E-04 -.471E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 -.389E-03 0.189E-03 -.351E-03 -.510E+02 -.196E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 0.196E-03 -.295E-04 -.471E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.117E-03 -.242E-03 -.495E-03 0.526E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.150E-03 -.932E-04 -.459E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.117E-03 -.242E-03 -.495E-03 0.526E+02 -.178E+02 -.147E+03 -.592E+02 0.202E+02 0.144E+03 0.655E+01 -.237E+01 0.316E+01 -.150E-03 -.932E-04 -.459E-03 -.325E+01 -.138E+02 -.483E+02 0.435E+01 0.176E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.285E-03 0.292E-03 -.782E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.757E-01 0.747E+01 0.210E+01 -.191E-03 -.265E-03 -.435E-03 -.325E+01 -.138E+02 -.483E+02 0.435E+01 0.176E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.285E-03 0.292E-03 -.782E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.757E-01 0.747E+01 0.210E+01 -.191E-03 -.265E-03 -.435E-03 0.580E+02 -.571E+02 -.208E+03 -.639E+02 0.628E+02 0.210E+03 0.590E+01 -.572E+01 -.195E+01 0.799E-04 -.914E-04 -.256E-03 0.388E+02 0.106E+02 -.345E+01 -.454E+02 -.122E+02 -.631E+00 0.665E+01 0.157E+01 0.405E+01 0.109E-03 0.144E-03 -.377E-03 0.580E+02 -.571E+02 -.208E+03 -.639E+02 0.628E+02 0.210E+03 0.590E+01 -.572E+01 -.195E+01 0.799E-04 -.914E-04 -.256E-03 0.388E+02 0.106E+02 -.345E+01 -.454E+02 -.122E+02 -.631E+00 0.665E+01 0.157E+01 0.405E+01 0.109E-03 0.144E-03 -.377E-03 -.689E+01 0.530E+02 -.246E+03 0.756E+01 -.587E+02 0.253E+03 -.693E+00 0.573E+01 -.617E+01 0.189E-03 -.823E-04 -.131E-03 -.332E+02 0.223E+02 -.603E+01 0.395E+02 -.250E+02 0.212E+01 -.633E+01 0.271E+01 0.387E+01 0.113E-03 0.432E-04 -.377E-03 -.689E+01 0.530E+02 -.246E+03 0.756E+01 -.587E+02 0.253E+03 -.693E+00 0.573E+01 -.617E+01 0.189E-03 -.823E-04 -.131E-03 -.332E+02 0.223E+02 -.603E+01 0.395E+02 -.250E+02 0.212E+01 -.633E+01 0.271E+01 0.387E+01 0.113E-03 0.432E-04 -.377E-03 ----------------------------------------------------------------------------------------------- 0.477E+00 0.356E+02 0.151E+03 -.142E-13 -.522E-12 0.436E-11 -.489E+00 -.356E+02 -.151E+03 0.789E-02 -.753E-02 0.690E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20596 -0.13006 15.13942 -0.005942 -0.003103 0.003001 3.39927 4.82023 15.13942 -0.005942 -0.003103 0.003001 6.93843 9.14075 21.22314 -0.009353 -0.012907 -0.002354 3.33320 4.19046 21.22314 -0.009353 -0.012907 -0.002354 3.23966 8.19455 19.00844 -0.016776 0.008941 0.011550 3.83581 1.51219 12.62786 0.003152 0.037674 0.013266 6.84490 3.24425 19.00844 -0.016776 0.008941 0.011550 0.23057 6.46248 12.62786 0.003152 0.037674 0.013266 0.87877 2.45643 18.78788 0.014808 -0.013565 -0.005920 6.34316 7.39988 12.30779 0.017879 -0.014831 0.001064 4.48400 7.40672 18.78788 0.014808 -0.013565 -0.005920 2.73793 2.44958 12.30779 0.017879 -0.014831 0.001064 3.31981 8.74048 20.48092 -0.003235 -0.004996 -0.000408 3.91948 0.35518 11.77248 0.008330 -0.020289 -0.012678 6.92504 3.79018 20.48092 -0.003235 -0.004996 -0.000408 0.31424 5.30548 11.77248 0.008330 -0.020289 -0.012678 3.11158 9.34338 18.14130 -0.006100 0.001607 -0.005111 3.59046 0.99342 14.09849 0.003514 0.002424 0.005213 6.71682 4.39308 18.14130 -0.006100 0.001607 -0.005111 -0.01478 5.94371 14.09849 0.003514 0.002424 0.005213 2.07573 7.27812 18.94916 0.004532 0.009586 -0.006489 5.13813 2.27946 12.70452 -0.013043 -0.009234 -0.000918 5.68097 2.32783 18.94916 0.004532 0.009586 -0.006489 1.53289 7.22976 12.70452 -0.013043 -0.009234 -0.000918 1.13636 0.61448 16.57172 -0.012888 0.016258 -0.000208 5.44170 8.78753 14.21074 -0.008253 0.019736 0.000284 4.74159 5.56478 16.57172 -0.012888 0.016258 -0.000208 1.83647 3.83724 14.21074 -0.008253 0.019736 0.000284 1.85892 5.14867 16.63964 0.033958 0.018180 0.007073 4.90923 4.60086 13.88585 -0.004388 -0.015197 -0.016808 5.46416 0.19837 16.63964 0.033958 0.018180 0.007073 1.30399 9.55116 13.88585 -0.004388 -0.015197 -0.016808 0.54085 7.71161 15.88478 -0.004685 -0.006724 -0.004661 6.71955 1.88479 14.64695 0.004908 -0.009312 0.008862 4.14608 2.76132 15.88478 -0.004685 -0.006724 -0.004661 3.11431 6.83508 14.64695 0.004908 -0.009312 0.008862 1.26319 0.59014 20.65493 -0.004232 -0.022896 0.004376 1.24042 7.88195 21.99229 -0.003779 -0.008650 -0.003641 4.86842 5.54043 20.65493 -0.004232 -0.022896 0.004376 4.84565 2.93165 21.99229 -0.003779 -0.008650 -0.003641 1.75674 5.50523 20.76777 -0.002359 -0.012533 -0.010767 1.83370 2.91575 21.98272 0.008728 0.000360 0.006151 5.36198 0.55494 20.76777 -0.002359 -0.012533 -0.010767 5.43894 7.86604 21.98272 0.008728 0.000360 0.006151 3.42499 5.12123 23.15135 -0.000948 -0.003989 0.003578 3.30018 3.38381 19.39287 -0.008732 0.008632 0.003957 7.03022 0.17093 23.15135 -0.000948 -0.003989 0.003578 6.90541 8.33410 19.39287 -0.008732 0.008632 0.003957 0.93727 1.34660 17.18222 0.002996 -0.007141 -0.005502 5.77285 8.25568 13.37431 0.011417 -0.016757 -0.004241 4.54250 6.29689 17.18222 0.002996 -0.007141 -0.005502 2.16761 3.30538 13.37431 0.011417 -0.016757 -0.004241 1.85983 0.10283 16.98190 0.012211 -0.005790 0.011846 4.75726 9.44186 13.91201 0.005996 -0.006789 0.008355 5.46506 5.05312 16.98190 0.012211 -0.005790 0.011846 1.15202 4.49156 13.91201 0.005996 -0.006789 0.008355 1.14644 4.58159 16.29040 -0.022374 -0.021706 -0.011835 5.76031 5.12766 13.91943 0.010985 0.001752 -0.001512 4.75167 9.53189 16.29040 -0.022374 -0.021706 -0.011835 2.15507 0.17736 13.91943 0.010985 0.001752 -0.001512 1.48099 6.05799 16.55658 0.004151 -0.002286 0.003917 5.00816 3.83756 13.24310 0.004352 0.014196 0.011896 5.08623 1.10769 16.55658 0.004151 -0.002286 0.003917 1.40292 8.78785 13.24310 0.004352 0.014196 0.011896 1.43832 7.87308 15.50974 0.009411 0.002376 -0.000341 6.11744 1.99244 13.80413 0.000757 0.004412 -0.000945 5.04355 2.92279 15.50974 0.009411 0.002376 -0.000341 2.51221 6.94273 13.80413 0.000757 0.004412 -0.000945 0.18696 7.02836 15.17963 0.000045 0.006911 0.004774 0.34129 2.36523 14.43844 -0.001926 0.001750 0.000943 3.79220 2.07806 15.17963 0.000045 0.006911 0.004774 3.94653 7.31552 14.43844 -0.001926 0.001750 0.000943 1.10728 1.18299 19.85674 0.000589 0.005150 -0.003342 1.20457 6.94564 21.65748 -0.003426 0.009376 0.000159 4.71251 6.13328 19.85674 0.000589 0.005150 -0.003342 4.80980 1.99535 21.65748 -0.003426 0.009376 0.000159 2.08364 0.06026 20.45709 -0.001386 0.004000 0.000529 2.08234 8.19733 21.55721 0.000562 0.004173 0.002821 5.68887 5.01055 20.45709 -0.001386 0.004000 0.000529 5.68757 3.24704 21.55721 0.000562 0.004173 0.002821 0.94804 4.95915 20.54719 0.004147 0.007358 0.002775 0.98521 3.21503 21.56148 -0.011411 0.009583 -0.007870 4.55328 0.00886 20.54719 0.004147 0.007358 0.002775 4.59045 8.16533 21.56148 -0.011411 0.009583 -0.007870 1.92480 6.10064 19.95477 -0.006337 0.001296 0.000766 1.83920 1.96548 21.70017 0.001632 0.000865 -0.003791 5.53003 1.15035 19.95477 -0.006337 0.001296 0.000766 5.44444 6.91577 21.70017 0.001632 0.000865 -0.003791 2.73641 5.76286 23.39671 -0.004631 0.008854 -0.001902 2.47921 3.17977 18.88633 -0.002571 0.001516 0.003223 6.34165 0.81257 23.39671 -0.004631 0.008854 -0.001902 6.08444 8.13006 18.88633 -0.002571 0.001516 0.003223 -0.12433 -0.47649 23.87528 -0.017868 0.012806 -0.006876 0.48119 7.98968 18.90513 0.007586 -0.001076 -0.002259 3.48091 4.47380 23.87528 -0.017868 0.012806 -0.006876 4.08643 3.03938 18.90513 0.007586 -0.001076 -0.002259 ----------------------------------------------------------------------------------- total drift: -0.003755 -0.007983 -0.004183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7886373711 eV energy without entropy= -504.7886373709 energy(sigma->0) = -504.78863737 d Force = 0.1417214E-03[-0.268E-04, 0.310E-03] d Energy = 0.1490045E-03-0.728E-05 d Force =-0.4340961E+01[-0.434E+01,-0.434E+01] d Ewald =-0.4340962E+01 0.724E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1141733E-03 (-0.4961088E-02) number of electron 320.0000005 magnetization augmentation part 24.2926094 magnetization free energy = -0.499471839375E+03 energy without entropy= -0.499471839375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9568375E-04 (-0.1187962E-03) number of electron 320.0000005 magnetization augmentation part 24.2920685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 1.0240 free energy = -0.499471935059E+03 energy without entropy= -0.499471935058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9573068E-05 (-0.4042681E-05) number of electron 320.0000005 magnetization augmentation part 24.2920685 magnetization free energy = -0.499471925486E+03 energy without entropy= -0.499471925485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6482 2 -41.6482 3 -44.6155 4 -44.6155 5-100.0775 6 -96.0341 7-100.0775 8 -96.0341 9 -79.8449 10 -75.6969 11 -79.8449 12 -75.6969 13 -80.1768 14 -75.3012 15 -80.1768 16 -75.3012 17 -79.4095 18 -76.1828 19 -79.4095 20 -76.1828 21 -79.7634 22 -75.9390 23 -79.7634 24 -75.9390 25 -78.5576 26 -77.0983 27 -78.5576 28 -77.0983 29 -78.4348 30 -76.6527 31 -78.4348 32 -76.6527 33 -77.5595 34 -77.2998 35 -77.5595 36 -77.2998 37 -80.7513 38 -80.7320 39 -80.7513 40 -80.7320 41 -80.7061 42 -80.5598 43 -80.7061 44 -80.5598 45 -81.6535 46 -79.8989 47 -81.6535 48 -79.8989 49 -42.4930 50 -39.3847 51 -42.4930 52 -39.3847 53 -42.3308 54 -40.5250 55 -42.3308 56 -40.5250 57 -42.3064 58 -39.8468 59 -42.3064 60 -39.8468 61 -41.8967 62 -39.7603 63 -41.8967 64 -39.7603 65 -41.3821 66 -39.7059 67 -41.3821 68 -39.7059 69 -40.0332 70 -41.0275 71 -40.0332 72 -41.0275 73 -43.7526 74 -44.1742 75 -43.7526 76 -44.1742 77 -44.1129 78 -44.1181 79 -44.1129 80 -44.1181 81 -44.0269 82 -44.0915 83 -44.0269 84 -44.0915 85 -43.4526 86 -44.0378 87 -43.4526 88 -44.0378 89 -45.5072 90 -43.2911 91 -45.5072 92 -43.2911 93 -45.4759 94 -43.2433 95 -45.4759 96 -43.2433 E-fermi : -1.7135 XC(G=0): -4.2455 alpha+bet : -3.1374 Fermi energy: -1.7134916564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5269 2.00000 2 -28.5090 2.00000 3 -26.3556 2.00000 4 -26.3464 2.00000 5 -25.7185 2.00000 6 -25.6222 2.00000 7 -25.5220 2.00000 8 -25.4403 2.00000 9 -25.4132 2.00000 10 -25.1827 2.00000 11 -25.0619 2.00000 12 -25.0150 2.00000 13 -24.6203 2.00000 14 -24.6132 2.00000 15 -24.4455 2.00000 16 -24.4234 2.00000 17 -24.3873 2.00000 18 -24.3679 2.00000 19 -24.3268 2.00000 20 -24.3133 2.00000 21 -24.1429 2.00000 22 -24.0394 2.00000 23 -23.3223 2.00000 24 -23.2975 2.00000 25 -23.1622 2.00000 26 -23.1598 2.00000 27 -22.1814 2.00000 28 -22.1812 2.00000 29 -21.8366 2.00000 30 -21.8286 2.00000 31 -21.6332 2.00000 32 -21.5502 2.00000 33 -21.3103 2.00000 34 -21.1998 2.00000 35 -20.3806 2.00000 36 -20.3194 2.00000 37 -20.2885 2.00000 38 -20.2593 2.00000 39 -20.1160 2.00000 40 -20.0392 2.00000 41 -14.8382 2.00000 42 -14.4419 2.00000 43 -14.2176 2.00000 44 -14.1948 2.00000 45 -13.8573 2.00000 46 -13.7308 2.00000 47 -13.4668 2.00000 48 -13.1315 2.00000 49 -12.9563 2.00000 50 -12.8386 2.00000 51 -12.8282 2.00000 52 -12.8079 2.00000 53 -12.5985 2.00000 54 -12.5656 2.00000 55 -12.0623 2.00000 56 -11.8558 2.00000 57 -11.7726 2.00000 58 -11.6379 2.00000 59 -11.5835 2.00000 60 -11.3347 2.00000 61 -11.3042 2.00000 62 -11.2218 2.00000 63 -11.0371 2.00000 64 -10.8657 2.00000 65 -10.8210 2.00000 66 -10.7214 2.00000 67 -10.7041 2.00000 68 -10.6961 2.00000 69 -10.5881 2.00000 70 -10.4714 2.00000 71 -10.3994 2.00000 72 -10.2328 2.00000 73 -10.1635 2.00000 74 -10.0580 2.00000 75 -10.0309 2.00000 76 -10.0197 2.00000 77 -9.9833 2.00000 78 -9.7812 2.00000 79 -9.7585 2.00000 80 -9.7477 2.00000 81 -9.7391 2.00000 82 -9.6178 2.00000 83 -9.6032 2.00000 84 -9.4919 2.00000 85 -9.1788 2.00000 86 -8.8804 2.00000 87 -8.7273 2.00000 88 -8.6878 2.00000 89 -8.5059 2.00000 90 -8.4883 2.00000 91 -8.4826 2.00000 92 -8.3586 2.00000 93 -8.3527 2.00000 94 -8.3165 2.00000 95 -8.2123 2.00000 96 -8.1661 2.00000 97 -8.0918 2.00000 98 -8.0906 2.00000 99 -7.9712 2.00000 100 -7.9668 2.00000 101 -7.9040 2.00000 102 -7.8992 2.00000 103 -7.8927 2.00000 104 -7.8429 2.00000 105 -7.8162 2.00000 106 -7.8158 2.00000 107 -7.7489 2.00000 108 -7.7387 2.00000 109 -7.7204 2.00000 110 -7.5180 2.00000 111 -7.5169 2.00000 112 -7.4827 2.00000 113 -7.4482 2.00000 114 -7.3219 2.00000 115 -7.1442 2.00000 116 -6.9441 2.00000 117 -6.8044 2.00000 118 -6.7813 2.00000 119 -6.7674 2.00000 120 -6.7249 2.00000 121 -6.7103 2.00000 122 -6.6777 2.00000 123 -6.4975 2.00000 124 -6.4923 2.00000 125 -6.3375 2.00000 126 -6.3270 2.00000 127 -6.2323 2.00000 128 -6.2273 2.00000 129 -6.1794 2.00000 130 -6.0581 2.00000 131 -6.0387 2.00000 132 -5.9777 2.00000 133 -5.3912 2.00000 134 -5.3284 2.00000 135 -5.3280 2.00000 136 -5.2141 2.00000 137 -5.0467 2.00000 138 -4.9845 2.00000 139 -4.8574 2.00000 140 -4.7715 2.00000 141 -4.5170 2.00000 142 -4.4899 2.00000 143 -4.4356 2.00000 144 -4.2927 2.00000 145 -4.2747 2.00000 146 -4.1619 2.00000 147 -3.9333 2.00000 148 -3.9102 2.00000 149 -3.8091 2.00000 150 -3.8056 2.00000 151 -3.7035 2.00000 152 -3.6844 2.00000 153 -3.5673 2.00000 154 -3.4338 2.00000 155 -2.4690 2.00000 156 -2.4070 2.00000 157 -2.2529 2.00000 158 -2.1504 2.00000 159 -1.9492 2.00000 160 -1.9235 2.00000 161 -1.5059 0.00000 162 -0.2881 0.00000 163 -0.0002 0.00000 164 0.3642 0.00000 165 1.0351 0.00000 166 1.2512 0.00000 167 1.5177 0.00000 168 1.8422 0.00000 169 1.9645 0.00000 170 1.9792 0.00000 171 1.9922 0.00000 172 2.2414 0.00000 173 2.4591 0.00000 174 2.4997 0.00000 175 2.6877 0.00000 176 2.7781 0.00000 177 2.8715 0.00000 178 2.9485 0.00000 179 2.9882 0.00000 180 3.0104 0.00000 181 3.0179 0.00000 182 3.1648 0.00000 183 3.2030 0.00000 184 3.2866 0.00000 185 3.3870 0.00000 186 3.4765 0.00000 187 3.5438 0.00000 188 3.7330 0.00000 189 3.7486 0.00000 190 3.7941 0.00000 191 3.8036 0.00000 192 3.9442 0.00000 193 4.1191 0.00000 194 4.1314 0.00000 195 4.1506 0.00000 196 4.2057 0.00000 197 4.2756 0.00000 198 4.4577 0.00000 199 4.4973 0.00000 200 4.6149 0.00000 201 4.7110 0.00000 202 4.9538 0.00000 203 4.9794 0.00000 204 5.0339 0.00000 205 5.1620 0.00000 206 5.2338 0.00000 207 5.2653 0.00000 208 5.2898 0.00000 209 5.3169 0.00000 210 5.3516 0.00000 211 5.4637 0.00000 212 5.5007 0.00000 213 5.5499 0.00000 214 5.5807 0.00000 215 5.6376 0.00000 216 5.6424 0.00000 217 5.7387 0.00000 218 5.7858 0.00000 219 5.8096 0.00000 220 5.8661 0.00000 221 5.8871 0.00000 222 5.9588 0.00000 223 5.9624 0.00000 224 6.0627 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5203 2.00000 2 -28.5113 2.00000 3 -26.3529 2.00000 4 -26.3483 2.00000 5 -25.6999 2.00000 6 -25.6539 2.00000 7 -25.4982 2.00000 8 -25.4591 2.00000 9 -25.3664 2.00000 10 -25.2519 2.00000 11 -25.0547 2.00000 12 -25.0324 2.00000 13 -24.6754 2.00000 14 -24.6632 2.00000 15 -24.4393 2.00000 16 -24.4332 2.00000 17 -24.4281 2.00000 18 -24.4191 2.00000 19 -24.2144 2.00000 20 -24.1839 2.00000 21 -24.1201 2.00000 22 -24.0437 2.00000 23 -23.3174 2.00000 24 -23.3049 2.00000 25 -23.1615 2.00000 26 -23.1603 2.00000 27 -22.1784 2.00000 28 -22.1780 2.00000 29 -21.8649 2.00000 30 -21.8640 2.00000 31 -21.5881 2.00000 32 -21.5463 2.00000 33 -21.2744 2.00000 34 -21.2222 2.00000 35 -20.3613 2.00000 36 -20.3255 2.00000 37 -20.2944 2.00000 38 -20.2848 2.00000 39 -20.0905 2.00000 40 -20.0523 2.00000 41 -14.8111 2.00000 42 -14.6344 2.00000 43 -14.2122 2.00000 44 -14.2003 2.00000 45 -13.8615 2.00000 46 -13.7830 2.00000 47 -13.3238 2.00000 48 -13.2612 2.00000 49 -13.0807 2.00000 50 -13.0230 2.00000 51 -12.7760 2.00000 52 -12.7497 2.00000 53 -12.5699 2.00000 54 -12.5045 2.00000 55 -11.9784 2.00000 56 -11.9296 2.00000 57 -11.5998 2.00000 58 -11.5260 2.00000 59 -11.4879 2.00000 60 -11.2841 2.00000 61 -11.2563 2.00000 62 -11.2307 2.00000 63 -10.9841 2.00000 64 -10.8778 2.00000 65 -10.8224 2.00000 66 -10.7773 2.00000 67 -10.7397 2.00000 68 -10.6446 2.00000 69 -10.5720 2.00000 70 -10.4814 2.00000 71 -10.2883 2.00000 72 -10.2161 2.00000 73 -10.1058 2.00000 74 -10.0730 2.00000 75 -10.0339 2.00000 76 -10.0006 2.00000 77 -9.9727 2.00000 78 -9.9676 2.00000 79 -9.7751 2.00000 80 -9.7589 2.00000 81 -9.6918 2.00000 82 -9.5842 2.00000 83 -9.5625 2.00000 84 -9.4631 2.00000 85 -9.1308 2.00000 86 -8.8875 2.00000 87 -8.8114 2.00000 88 -8.7091 2.00000 89 -8.5732 2.00000 90 -8.5474 2.00000 91 -8.3930 2.00000 92 -8.3632 2.00000 93 -8.3175 2.00000 94 -8.2842 2.00000 95 -8.2066 2.00000 96 -8.1321 2.00000 97 -8.1001 2.00000 98 -8.0945 2.00000 99 -8.0559 2.00000 100 -8.0305 2.00000 101 -8.0082 2.00000 102 -7.9698 2.00000 103 -7.9331 2.00000 104 -7.8274 2.00000 105 -7.8113 2.00000 106 -7.7576 2.00000 107 -7.7465 2.00000 108 -7.7001 2.00000 109 -7.6514 2.00000 110 -7.5421 2.00000 111 -7.4958 2.00000 112 -7.4933 2.00000 113 -7.4568 2.00000 114 -7.4457 2.00000 115 -7.0785 2.00000 116 -7.0336 2.00000 117 -6.8303 2.00000 118 -6.8193 2.00000 119 -6.7340 2.00000 120 -6.7147 2.00000 121 -6.6899 2.00000 122 -6.6443 2.00000 123 -6.4227 2.00000 124 -6.4122 2.00000 125 -6.3460 2.00000 126 -6.3324 2.00000 127 -6.2895 2.00000 128 -6.2021 2.00000 129 -6.1778 2.00000 130 -6.1671 2.00000 131 -6.0920 2.00000 132 -6.0688 2.00000 133 -5.4017 2.00000 134 -5.3713 2.00000 135 -5.3103 2.00000 136 -5.2252 2.00000 137 -5.0217 2.00000 138 -4.9858 2.00000 139 -4.8401 2.00000 140 -4.8051 2.00000 141 -4.5085 2.00000 142 -4.5073 2.00000 143 -4.3758 2.00000 144 -4.3191 2.00000 145 -4.2803 2.00000 146 -4.2374 2.00000 147 -3.9472 2.00000 148 -3.9401 2.00000 149 -3.7889 2.00000 150 -3.7744 2.00000 151 -3.7057 2.00000 152 -3.7052 2.00000 153 -3.5235 2.00000 154 -3.4571 2.00000 155 -2.4399 2.00000 156 -2.4105 2.00000 157 -2.2237 2.00000 158 -2.1731 2.00000 159 -1.9498 2.00000 160 -1.9376 2.00000 161 -1.1584 0.00000 162 -0.4467 0.00000 163 0.3461 0.00000 164 0.4573 0.00000 165 0.7468 0.00000 166 1.1750 0.00000 167 1.5004 0.00000 168 1.6386 0.00000 169 1.8064 0.00000 170 1.8615 0.00000 171 2.1874 0.00000 172 2.3518 0.00000 173 2.4682 0.00000 174 2.4818 0.00000 175 2.5919 0.00000 176 2.7356 0.00000 177 2.7800 0.00000 178 2.9126 0.00000 179 3.0808 0.00000 180 3.0872 0.00000 181 3.1305 0.00000 182 3.1637 0.00000 183 3.3011 0.00000 184 3.3778 0.00000 185 3.3833 0.00000 186 3.4743 0.00000 187 3.5307 0.00000 188 3.6812 0.00000 189 3.7808 0.00000 190 3.8253 0.00000 191 3.8930 0.00000 192 4.0416 0.00000 193 4.1943 0.00000 194 4.2296 0.00000 195 4.2858 0.00000 196 4.3668 0.00000 197 4.4419 0.00000 198 4.5158 0.00000 199 4.6095 0.00000 200 4.6394 0.00000 201 4.7997 0.00000 202 4.8094 0.00000 203 4.8748 0.00000 204 4.9887 0.00000 205 5.0218 0.00000 206 5.1116 0.00000 207 5.1238 0.00000 208 5.2170 0.00000 209 5.2837 0.00000 210 5.4018 0.00000 211 5.4203 0.00000 212 5.4812 0.00000 213 5.5343 0.00000 214 5.5562 0.00000 215 5.6375 0.00000 216 5.6431 0.00000 217 5.7472 0.00000 218 5.7880 0.00000 219 5.8026 0.00000 220 5.8397 0.00000 221 5.9019 0.00000 222 5.9327 0.00000 223 6.0196 0.00000 224 6.0251 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5180 2.00000 2 -28.5180 2.00000 3 -26.3509 2.00000 4 -26.3509 2.00000 5 -25.6649 2.00000 6 -25.6649 2.00000 7 -25.5382 2.00000 8 -25.5382 2.00000 9 -25.2155 2.00000 10 -25.2155 2.00000 11 -25.0748 2.00000 12 -25.0748 2.00000 13 -24.6151 2.00000 14 -24.6151 2.00000 15 -24.4345 2.00000 16 -24.4345 2.00000 17 -24.3771 2.00000 18 -24.3771 2.00000 19 -24.3207 2.00000 20 -24.3207 2.00000 21 -24.0866 2.00000 22 -24.0866 2.00000 23 -23.3104 2.00000 24 -23.3104 2.00000 25 -23.1611 2.00000 26 -23.1611 2.00000 27 -22.1813 2.00000 28 -22.1813 2.00000 29 -21.8340 2.00000 30 -21.8340 2.00000 31 -21.5896 2.00000 32 -21.5896 2.00000 33 -21.2593 2.00000 34 -21.2593 2.00000 35 -20.3458 2.00000 36 -20.3458 2.00000 37 -20.2733 2.00000 38 -20.2733 2.00000 39 -20.0787 2.00000 40 -20.0787 2.00000 41 -14.6924 2.00000 42 -14.6924 2.00000 43 -14.2064 2.00000 44 -14.2064 2.00000 45 -13.6219 2.00000 46 -13.6219 2.00000 47 -13.4329 2.00000 48 -13.4329 2.00000 49 -12.9043 2.00000 50 -12.9043 2.00000 51 -12.8128 2.00000 52 -12.8128 2.00000 53 -12.6238 2.00000 54 -12.6238 2.00000 55 -11.9097 2.00000 56 -11.9097 2.00000 57 -11.6484 2.00000 58 -11.6484 2.00000 59 -11.4850 2.00000 60 -11.4850 2.00000 61 -11.2874 2.00000 62 -11.2874 2.00000 63 -10.9247 2.00000 64 -10.9247 2.00000 65 -10.7796 2.00000 66 -10.7796 2.00000 67 -10.7537 2.00000 68 -10.7537 2.00000 69 -10.5689 2.00000 70 -10.5689 2.00000 71 -10.2899 2.00000 72 -10.2899 2.00000 73 -10.0847 2.00000 74 -10.0847 2.00000 75 -10.0282 2.00000 76 -10.0282 2.00000 77 -9.8321 2.00000 78 -9.8321 2.00000 79 -9.7328 2.00000 80 -9.7328 2.00000 81 -9.7061 2.00000 82 -9.7061 2.00000 83 -9.5795 2.00000 84 -9.5795 2.00000 85 -8.9994 2.00000 86 -8.9994 2.00000 87 -8.7022 2.00000 88 -8.7022 2.00000 89 -8.5120 2.00000 90 -8.5120 2.00000 91 -8.4485 2.00000 92 -8.4485 2.00000 93 -8.3267 2.00000 94 -8.3267 2.00000 95 -8.1537 2.00000 96 -8.1537 2.00000 97 -8.0954 2.00000 98 -8.0954 2.00000 99 -8.0136 2.00000 100 -8.0136 2.00000 101 -7.9502 2.00000 102 -7.9502 2.00000 103 -7.8452 2.00000 104 -7.8452 2.00000 105 -7.7572 2.00000 106 -7.7572 2.00000 107 -7.7288 2.00000 108 -7.7288 2.00000 109 -7.5728 2.00000 110 -7.5728 2.00000 111 -7.4776 2.00000 112 -7.4776 2.00000 113 -7.4537 2.00000 114 -7.4537 2.00000 115 -7.0929 2.00000 116 -7.0929 2.00000 117 -6.8783 2.00000 118 -6.8783 2.00000 119 -6.7088 2.00000 120 -6.7088 2.00000 121 -6.6801 2.00000 122 -6.6801 2.00000 123 -6.4472 2.00000 124 -6.4472 2.00000 125 -6.3077 2.00000 126 -6.3077 2.00000 127 -6.2077 2.00000 128 -6.2077 2.00000 129 -6.1596 2.00000 130 -6.1596 2.00000 131 -6.0144 2.00000 132 -6.0144 2.00000 133 -5.3382 2.00000 134 -5.3382 2.00000 135 -5.2628 2.00000 136 -5.2628 2.00000 137 -5.0293 2.00000 138 -5.0293 2.00000 139 -4.8076 2.00000 140 -4.8076 2.00000 141 -4.4926 2.00000 142 -4.4926 2.00000 143 -4.3383 2.00000 144 -4.3383 2.00000 145 -4.2683 2.00000 146 -4.2683 2.00000 147 -3.9372 2.00000 148 -3.9372 2.00000 149 -3.7749 2.00000 150 -3.7749 2.00000 151 -3.7248 2.00000 152 -3.7248 2.00000 153 -3.4934 2.00000 154 -3.4934 2.00000 155 -2.4297 2.00000 156 -2.4297 2.00000 157 -2.2014 2.00000 158 -2.2014 2.00000 159 -1.9419 2.00000 160 -1.9419 2.00000 161 -1.0825 0.00000 162 -1.0825 0.00000 163 0.4105 0.00000 164 0.4105 0.00000 165 1.2322 0.00000 166 1.2322 0.00000 167 1.5770 0.00000 168 1.5770 0.00000 169 1.9028 0.00000 170 1.9028 0.00000 171 2.1672 0.00000 172 2.1672 0.00000 173 2.4833 0.00000 174 2.4833 0.00000 175 2.6501 0.00000 176 2.6501 0.00000 177 2.9098 0.00000 178 2.9098 0.00000 179 3.0122 0.00000 180 3.0122 0.00000 181 3.1111 0.00000 182 3.1111 0.00000 183 3.2329 0.00000 184 3.2329 0.00000 185 3.4289 0.00000 186 3.4289 0.00000 187 3.5901 0.00000 188 3.5901 0.00000 189 3.7221 0.00000 190 3.7221 0.00000 191 3.9279 0.00000 192 3.9279 0.00000 193 4.2778 0.00000 194 4.2778 0.00000 195 4.3866 0.00000 196 4.3866 0.00000 197 4.4902 0.00000 198 4.4902 0.00000 199 4.6101 0.00000 200 4.6101 0.00000 201 4.7771 0.00000 202 4.7771 0.00000 203 4.9425 0.00000 204 4.9425 0.00000 205 4.9937 0.00000 206 4.9937 0.00000 207 5.1931 0.00000 208 5.1931 0.00000 209 5.2209 0.00000 210 5.2209 0.00000 211 5.4434 0.00000 212 5.4434 0.00000 213 5.5303 0.00000 214 5.5303 0.00000 215 5.6154 0.00000 216 5.6154 0.00000 217 5.6995 0.00000 218 5.6995 0.00000 219 5.8311 0.00000 220 5.8311 0.00000 221 5.9131 0.00000 222 5.9131 0.00000 223 5.9725 0.00000 224 5.9725 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5160 2.00000 2 -28.5156 2.00000 3 -26.3516 2.00000 4 -26.3494 2.00000 5 -25.6593 2.00000 6 -25.6451 2.00000 7 -25.5623 2.00000 8 -25.5536 2.00000 9 -25.2120 2.00000 10 -25.1939 2.00000 11 -25.0948 2.00000 12 -25.0898 2.00000 13 -24.6806 2.00000 14 -24.6769 2.00000 15 -24.4343 2.00000 16 -24.4335 2.00000 17 -24.4296 2.00000 18 -24.4173 2.00000 19 -24.2011 2.00000 20 -24.2009 2.00000 21 -24.0783 2.00000 22 -24.0737 2.00000 23 -23.3181 2.00000 24 -23.3037 2.00000 25 -23.1625 2.00000 26 -23.1602 2.00000 27 -22.1802 2.00000 28 -22.1763 2.00000 29 -21.8729 2.00000 30 -21.8613 2.00000 31 -21.5763 2.00000 32 -21.5448 2.00000 33 -21.2794 2.00000 34 -21.2250 2.00000 35 -20.3619 2.00000 36 -20.3284 2.00000 37 -20.2887 2.00000 38 -20.2868 2.00000 39 -20.0978 2.00000 40 -20.0452 2.00000 41 -14.7637 2.00000 42 -14.7177 2.00000 43 -14.2147 2.00000 44 -14.1980 2.00000 45 -13.7352 2.00000 46 -13.7199 2.00000 47 -13.4082 2.00000 48 -13.3565 2.00000 49 -13.0816 2.00000 50 -13.0409 2.00000 51 -12.8068 2.00000 52 -12.7402 2.00000 53 -12.5461 2.00000 54 -12.5431 2.00000 55 -11.8634 2.00000 56 -11.7744 2.00000 57 -11.6860 2.00000 58 -11.6542 2.00000 59 -11.4489 2.00000 60 -11.3227 2.00000 61 -11.3005 2.00000 62 -11.1414 2.00000 63 -10.9785 2.00000 64 -10.8924 2.00000 65 -10.8139 2.00000 66 -10.8102 2.00000 67 -10.7573 2.00000 68 -10.6636 2.00000 69 -10.6017 2.00000 70 -10.4394 2.00000 71 -10.2405 2.00000 72 -10.2164 2.00000 73 -10.0791 2.00000 74 -10.0768 2.00000 75 -10.0325 2.00000 76 -9.9945 2.00000 77 -9.9836 2.00000 78 -9.9382 2.00000 79 -9.7397 2.00000 80 -9.6860 2.00000 81 -9.6851 2.00000 82 -9.6809 2.00000 83 -9.5534 2.00000 84 -9.5375 2.00000 85 -9.0807 2.00000 86 -9.0282 2.00000 87 -8.7518 2.00000 88 -8.7394 2.00000 89 -8.6185 2.00000 90 -8.5582 2.00000 91 -8.3942 2.00000 92 -8.3705 2.00000 93 -8.2899 2.00000 94 -8.2834 2.00000 95 -8.1701 2.00000 96 -8.1683 2.00000 97 -8.1045 2.00000 98 -8.0995 2.00000 99 -8.0564 2.00000 100 -8.0478 2.00000 101 -7.9829 2.00000 102 -7.9703 2.00000 103 -7.8802 2.00000 104 -7.8482 2.00000 105 -7.7720 2.00000 106 -7.7512 2.00000 107 -7.6648 2.00000 108 -7.6563 2.00000 109 -7.5914 2.00000 110 -7.5591 2.00000 111 -7.5582 2.00000 112 -7.4707 2.00000 113 -7.4518 2.00000 114 -7.4091 2.00000 115 -7.1810 2.00000 116 -7.0331 2.00000 117 -6.9868 2.00000 118 -6.7630 2.00000 119 -6.7355 2.00000 120 -6.7227 2.00000 121 -6.6749 2.00000 122 -6.6482 2.00000 123 -6.4697 2.00000 124 -6.3818 2.00000 125 -6.3526 2.00000 126 -6.2867 2.00000 127 -6.2687 2.00000 128 -6.2242 2.00000 129 -6.1797 2.00000 130 -6.1711 2.00000 131 -6.0815 2.00000 132 -6.0706 2.00000 133 -5.4294 2.00000 134 -5.3462 2.00000 135 -5.2980 2.00000 136 -5.2027 2.00000 137 -5.0271 2.00000 138 -4.9641 2.00000 139 -4.8509 2.00000 140 -4.8384 2.00000 141 -4.5426 2.00000 142 -4.4330 2.00000 143 -4.3989 2.00000 144 -4.3379 2.00000 145 -4.2607 2.00000 146 -4.2407 2.00000 147 -3.9478 2.00000 148 -3.9331 2.00000 149 -3.8285 2.00000 150 -3.7474 2.00000 151 -3.7182 2.00000 152 -3.7150 2.00000 153 -3.5052 2.00000 154 -3.4550 2.00000 155 -2.4500 2.00000 156 -2.4101 2.00000 157 -2.2315 2.00000 158 -2.1595 2.00000 159 -1.9500 2.00000 160 -1.9333 2.00000 161 -0.8882 0.00000 162 -0.7462 0.00000 163 0.2239 0.00000 164 0.3193 0.00000 165 0.9358 0.00000 166 1.0804 0.00000 167 1.5377 0.00000 168 1.6947 0.00000 169 2.0562 0.00000 170 2.0977 0.00000 171 2.1601 0.00000 172 2.2978 0.00000 173 2.4767 0.00000 174 2.5571 0.00000 175 2.6566 0.00000 176 2.6758 0.00000 177 2.8313 0.00000 178 2.9222 0.00000 179 3.0010 0.00000 180 3.1240 0.00000 181 3.1405 0.00000 182 3.1680 0.00000 183 3.2460 0.00000 184 3.2657 0.00000 185 3.3404 0.00000 186 3.4383 0.00000 187 3.5817 0.00000 188 3.6135 0.00000 189 3.7020 0.00000 190 3.7137 0.00000 191 3.8947 0.00000 192 3.9148 0.00000 193 4.1633 0.00000 194 4.1642 0.00000 195 4.3240 0.00000 196 4.3990 0.00000 197 4.4893 0.00000 198 4.5006 0.00000 199 4.6606 0.00000 200 4.6912 0.00000 201 4.7953 0.00000 202 4.8307 0.00000 203 4.8496 0.00000 204 4.9706 0.00000 205 5.0034 0.00000 206 5.0064 0.00000 207 5.0585 0.00000 208 5.1890 0.00000 209 5.2546 0.00000 210 5.3429 0.00000 211 5.4120 0.00000 212 5.4849 0.00000 213 5.5869 0.00000 214 5.6009 0.00000 215 5.6455 0.00000 216 5.6576 0.00000 217 5.6899 0.00000 218 5.7211 0.00000 219 5.7667 0.00000 220 5.8387 0.00000 221 5.8744 0.00000 222 5.8784 0.00000 223 5.9388 0.00000 224 6.0073 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289038 Edisp (eV): -5.31695 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78846.15126 79258.34900-85766.02741 -393.25434 385.66423 322.39891 Hartree 83630.63612 83970.25445-78007.56338 -200.41920 187.58135 187.04641 E(xc) -1470.76851 -1470.10644 -1473.75717 -0.94360 1.03844 0.86994 Local ************************159409.57784 556.84861 -533.76529 -482.37811 n-local -843.05115 -835.52470 -856.94869 -2.91352 0.77534 1.08519 augment 207.33282 208.71985 219.90462 2.35290 -2.56163 -1.65866 Kinetic 6071.48353 6077.89809 6264.91819 38.69613 -38.33693 -28.35379 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73258 -6.49078 -5.85893 0.08533 -0.10932 -0.01274 ------------------------------------------------------------------------------------- Total 3.16476 0.94008 -3.01628 0.45231 0.28619 -1.00286 in kB 2.73183 0.81148 -2.60366 0.39044 0.24704 -0.86567 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.342E+01 0.145E+01 0.145E+03 -.279E+01 -.949E+00 -.147E+03 -.638E+00 -.527E+00 0.150E+01 0.652E-04 -.425E-03 0.272E-02 0.342E+01 0.145E+01 0.145E+03 -.279E+01 -.949E+00 -.147E+03 -.638E+00 -.527E+00 0.150E+01 0.652E-04 -.425E-03 0.272E-02 -.212E+00 0.561E+00 -.280E+03 -.194E-01 -.119E+01 0.279E+03 0.225E+00 0.619E+00 0.106E+01 0.422E-03 0.435E-04 -.915E-03 -.212E+00 0.561E+00 -.280E+03 -.194E-01 -.119E+01 0.279E+03 0.225E+00 0.619E+00 0.106E+01 0.422E-03 0.435E-04 -.915E-03 -.854E+01 -.619E+01 -.290E+03 0.727E+01 0.774E+01 0.284E+03 0.126E+01 -.154E+01 0.591E+01 -.261E-02 0.172E-03 -.563E-03 0.512E+01 0.254E+01 0.992E+03 -.634E+01 -.543E+01 -.999E+03 0.123E+01 0.291E+01 0.613E+01 -.387E-02 0.281E-02 0.105E-01 -.854E+01 -.619E+01 -.290E+03 0.727E+01 0.774E+01 0.284E+03 0.126E+01 -.154E+01 0.591E+01 -.261E-02 0.172E-03 -.563E-03 0.512E+01 0.254E+01 0.992E+03 -.634E+01 -.543E+01 -.999E+03 0.123E+01 0.291E+01 0.613E+01 -.387E-02 0.281E-02 0.105E-01 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.351E-03 0.393E-02 -.158E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.158E-01 0.106E-01 0.109E-01 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.351E-03 0.393E-02 -.158E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.158E-01 0.106E-01 0.109E-01 -.142E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.178E+01 -.108E+02 -.305E+02 0.514E-03 0.336E-02 -.175E-02 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.121E-01 -.135E-02 0.847E-04 -.142E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.178E+01 -.108E+02 -.305E+02 0.514E-03 0.336E-02 -.175E-02 -.144E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.296E+01 0.421E+02 0.331E+02 -.121E-01 -.135E-02 0.847E-04 0.599E+01 -.203E+03 0.323E+02 -.795E+01 0.244E+03 -.628E+02 0.196E+01 -.410E+02 0.306E+02 -.381E-02 -.364E-02 -.364E-02 0.611E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.294E+02 -.111E-01 -.267E-02 0.228E-01 0.599E+01 -.203E+03 0.323E+02 -.795E+01 0.244E+03 -.628E+02 0.196E+01 -.410E+02 0.306E+02 -.381E-02 -.364E-02 -.364E-02 0.611E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.294E+02 -.111E-01 -.267E-02 0.228E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.820E+01 0.171E-02 -.219E-03 0.167E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 -.110E-02 0.601E-02 0.104E-01 0.175E+03 0.145E+03 -.234E+03 -.209E+03 -.171E+03 0.226E+03 0.342E+02 0.266E+02 0.820E+01 0.171E-02 -.219E-03 0.167E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.724E+01 -.110E-02 0.601E-02 0.104E-01 -.626E+01 -.164E+02 0.197E+03 -.831E+01 0.105E+02 -.232E+03 0.146E+02 0.586E+01 0.351E+02 0.140E-02 -.981E-02 0.274E-02 0.170E+02 0.303E+02 0.596E+03 -.806E+01 -.418E+02 -.570E+03 -.892E+01 0.114E+02 -.266E+02 -.159E-02 0.137E-02 0.107E-01 -.626E+01 -.164E+02 0.197E+03 -.831E+01 0.105E+02 -.232E+03 0.146E+02 0.586E+01 0.351E+02 0.140E-02 -.981E-02 0.274E-02 0.170E+02 0.303E+02 0.596E+03 -.806E+01 -.418E+02 -.570E+03 -.892E+01 0.114E+02 -.266E+02 -.159E-02 0.137E-02 0.107E-01 -.368E+02 0.400E+02 0.934E+02 0.724E+02 -.500E+02 -.735E+02 -.356E+02 0.100E+02 -.198E+02 -.158E-01 0.917E-02 -.201E-02 0.448E+02 -.547E+02 0.734E+03 -.677E+02 0.619E+02 -.722E+03 0.229E+02 -.719E+01 -.115E+02 -.523E-02 -.560E-04 0.195E-01 -.368E+02 0.400E+02 0.934E+02 0.724E+02 -.500E+02 -.735E+02 -.356E+02 0.100E+02 -.198E+02 -.158E-01 0.917E-02 -.201E-02 0.448E+02 -.547E+02 0.734E+03 -.677E+02 0.619E+02 -.722E+03 0.229E+02 -.719E+01 -.115E+02 -.523E-02 -.560E-04 0.195E-01 0.551E+02 -.294E+02 0.172E+03 -.759E+02 0.388E+02 -.141E+03 0.208E+02 -.943E+01 -.309E+02 0.165E-02 0.295E-03 0.161E-01 -.575E+02 -.953E+01 0.519E+03 0.437E+02 -.353E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 -.858E-02 -.124E-02 -.869E-03 0.551E+02 -.294E+02 0.172E+03 -.759E+02 0.388E+02 -.141E+03 0.208E+02 -.943E+01 -.309E+02 0.165E-02 0.295E-03 0.161E-01 -.575E+02 -.953E+01 0.519E+03 0.437E+02 -.353E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 -.858E-02 -.124E-02 -.869E-03 0.279E+01 -.683E+01 -.757E+03 -.205E+02 0.851E+01 0.786E+03 0.177E+02 -.169E+01 -.281E+02 0.454E-02 -.412E-02 -.303E-02 0.323E+02 0.693E+01 -.109E+04 -.530E+02 0.955E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.905E-02 0.919E-02 -.477E-02 0.279E+01 -.683E+01 -.757E+03 -.205E+02 0.851E+01 0.786E+03 0.177E+02 -.169E+01 -.281E+02 0.454E-02 -.412E-02 -.303E-02 0.323E+02 0.693E+01 -.109E+04 -.530E+02 0.955E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.905E-02 0.919E-02 -.477E-02 0.229E+01 0.621E+00 -.786E+03 0.142E+02 0.209E+01 0.813E+03 -.165E+02 -.271E+01 -.268E+02 0.314E-02 0.655E-04 0.242E-03 -.331E+02 0.941E+01 -.108E+04 0.554E+02 0.805E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.200E-02 0.887E-03 -.915E-03 0.229E+01 0.621E+00 -.786E+03 0.142E+02 0.209E+01 0.813E+03 -.165E+02 -.271E+01 -.268E+02 0.314E-02 0.655E-04 0.242E-03 -.331E+02 0.941E+01 -.108E+04 0.554E+02 0.805E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.200E-02 0.887E-03 -.915E-03 -.322E+02 -.305E+02 -.110E+04 0.589E+02 0.338E+02 0.107E+04 -.267E+02 -.334E+01 0.325E+02 0.119E-01 -.702E-02 -.261E-02 0.577E+01 -.906E+01 -.395E+03 -.449E+01 0.244E+02 0.419E+03 -.130E+01 -.153E+02 -.248E+02 0.117E-01 -.171E-02 -.699E-03 -.322E+02 -.305E+02 -.110E+04 0.589E+02 0.338E+02 0.107E+04 -.267E+02 -.334E+01 0.325E+02 0.119E-01 -.702E-02 -.261E-02 0.577E+01 -.906E+01 -.395E+03 -.449E+01 0.244E+02 0.419E+03 -.130E+01 -.153E+02 -.248E+02 0.117E-01 -.171E-02 -.699E-03 0.104E+02 -.530E+02 -.246E+02 -.122E+02 0.593E+02 0.297E+02 0.181E+01 -.635E+01 -.509E+01 0.351E-05 -.321E-03 0.509E-03 0.156E+01 0.121E+02 0.173E+03 0.192E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.564E-04 -.231E-03 0.144E-02 0.104E+02 -.530E+02 -.246E+02 -.122E+02 0.593E+02 0.297E+02 0.181E+01 -.635E+01 -.509E+01 0.351E-05 -.321E-03 0.509E-03 0.156E+01 0.121E+02 0.173E+03 0.192E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 -.564E-04 -.231E-03 0.144E-02 -.494E+02 0.308E+02 -.442E+01 0.556E+02 -.353E+02 0.775E+01 -.615E+01 0.443E+01 -.330E+01 -.234E-03 -.518E-03 0.187E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 0.132E-03 -.287E-03 0.257E-02 -.494E+02 0.308E+02 -.442E+01 0.556E+02 -.353E+02 0.775E+01 -.615E+01 0.443E+01 -.330E+01 -.234E-03 -.518E-03 0.187E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.537E+01 -.507E+01 0.225E+01 0.132E-03 -.287E-03 0.257E-02 0.562E+02 0.506E+02 0.581E+02 -.622E+02 -.556E+02 -.611E+02 0.600E+01 0.499E+01 0.297E+01 -.573E-03 0.104E-02 0.555E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.113E+03 -.608E+01 -.386E+01 -.297E+00 -.324E-04 0.311E-03 0.251E-02 0.562E+02 0.506E+02 0.581E+02 -.622E+02 -.556E+02 -.611E+02 0.600E+01 0.499E+01 0.297E+01 -.573E-03 0.104E-02 0.555E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.113E+03 -.608E+01 -.386E+01 -.297E+00 -.324E-04 0.311E-03 0.251E-02 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.872E-03 0.305E-03 0.495E-03 -.915E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.615E+00 0.548E+01 0.473E+01 -.665E-03 0.207E-04 0.210E-02 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.872E-03 0.305E-03 0.495E-03 -.915E+01 0.225E+02 0.190E+03 0.978E+01 -.279E+02 -.195E+03 -.615E+00 0.548E+01 0.473E+01 -.665E-03 0.207E-04 0.210E-02 -.684E+02 -.189E+02 0.731E+02 0.757E+02 0.202E+02 -.761E+02 -.728E+01 -.135E+01 0.301E+01 -.513E-03 -.884E-04 0.190E-02 0.696E+00 -.245E+01 0.161E+03 -.401E+01 0.299E+01 -.166E+03 0.334E+01 -.530E+00 0.467E+01 0.448E-03 -.219E-03 0.240E-02 -.684E+02 -.189E+02 0.731E+02 0.757E+02 0.202E+02 -.761E+02 -.728E+01 -.135E+01 0.301E+01 -.513E-03 -.884E-04 0.190E-02 0.696E+00 -.245E+01 0.161E+03 -.401E+01 0.299E+01 -.166E+03 0.334E+01 -.530E+00 0.467E+01 0.448E-03 -.219E-03 0.240E-02 0.295E+02 0.265E+02 0.824E+02 -.317E+02 -.304E+02 -.862E+02 0.215E+01 0.383E+01 0.385E+01 -.234E-03 -.217E-03 0.193E-02 -.602E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.334E-03 0.416E-03 0.847E-03 0.295E+02 0.265E+02 0.824E+02 -.317E+02 -.304E+02 -.862E+02 0.215E+01 0.383E+01 0.385E+01 -.234E-03 -.217E-03 0.193E-02 -.602E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.334E-03 0.416E-03 0.847E-03 0.278E+01 -.209E+02 -.406E+02 -.395E+01 0.252E+02 0.349E+02 0.118E+01 -.426E+01 0.568E+01 0.181E-03 -.414E-03 -.301E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.336E+00 0.719E+01 0.247E+01 0.576E-03 0.498E-04 -.751E-03 0.278E+01 -.209E+02 -.406E+02 -.395E+01 0.252E+02 0.349E+02 0.118E+01 -.426E+01 0.568E+01 0.181E-03 -.414E-03 -.301E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.336E+00 0.719E+01 0.247E+01 0.576E-03 0.498E-04 -.751E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 0.121E-03 -.365E-03 -.423E-03 -.509E+02 -.197E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.988E-04 0.205E-03 -.458E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 0.121E-03 -.365E-03 -.423E-03 -.509E+02 -.197E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.988E-04 0.205E-03 -.458E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.191E-03 -.219E-03 -.202E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.654E+01 -.236E+01 0.315E+01 -.120E-03 0.144E-03 -.407E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.191E-03 -.219E-03 -.202E-03 0.526E+02 -.178E+02 -.147E+03 -.591E+02 0.202E+02 0.144E+03 0.654E+01 -.236E+01 0.315E+01 -.120E-03 0.144E-03 -.407E-03 -.324E+01 -.138E+02 -.483E+02 0.434E+01 0.176E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.390E-03 0.389E-03 -.315E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.752E-01 0.747E+01 0.210E+01 0.168E-03 -.210E-03 -.244E-03 -.324E+01 -.138E+02 -.483E+02 0.434E+01 0.176E+02 0.431E+02 -.113E+01 -.379E+01 0.522E+01 0.390E-03 0.389E-03 -.315E-03 -.130E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.752E-01 0.747E+01 0.210E+01 0.168E-03 -.210E-03 -.244E-03 0.579E+02 -.571E+02 -.208E+03 -.638E+02 0.629E+02 0.210E+03 0.589E+01 -.572E+01 -.194E+01 0.366E-03 -.435E-03 -.192E-03 0.388E+02 0.107E+02 -.342E+01 -.454E+02 -.122E+02 -.665E+00 0.665E+01 0.158E+01 0.405E+01 0.297E-03 -.176E-03 -.439E-03 0.579E+02 -.571E+02 -.208E+03 -.638E+02 0.629E+02 0.210E+03 0.589E+01 -.572E+01 -.194E+01 0.366E-03 -.435E-03 -.192E-03 0.388E+02 0.107E+02 -.342E+01 -.454E+02 -.122E+02 -.665E+00 0.665E+01 0.158E+01 0.405E+01 0.297E-03 -.176E-03 -.439E-03 -.680E+01 0.531E+02 -.246E+03 0.747E+01 -.588E+02 0.253E+03 -.684E+00 0.573E+01 -.618E+01 0.124E-02 -.477E-03 -.819E-03 -.332E+02 0.223E+02 -.602E+01 0.395E+02 -.250E+02 0.212E+01 -.633E+01 0.271E+01 0.387E+01 0.385E-03 0.159E-03 -.124E-04 -.680E+01 0.531E+02 -.246E+03 0.747E+01 -.588E+02 0.253E+03 -.684E+00 0.573E+01 -.618E+01 0.124E-02 -.477E-03 -.819E-03 -.332E+02 0.223E+02 -.602E+01 0.395E+02 -.250E+02 0.212E+01 -.633E+01 0.271E+01 0.387E+01 0.385E-03 0.159E-03 -.124E-04 ----------------------------------------------------------------------------------------------- 0.554E+00 0.357E+02 0.151E+03 0.142E-12 -.355E-12 -.419E-11 -.497E+00 -.358E+02 -.151E+03 -.643E-01 0.290E-01 0.196E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20571 -0.13015 15.13955 -0.004156 -0.003716 0.000012 3.39952 4.82014 15.13955 -0.004156 -0.003716 0.000012 6.93816 9.14090 21.22316 -0.009415 -0.014475 -0.002375 3.33292 4.19061 21.22316 -0.009415 -0.014475 -0.002375 3.23932 8.19451 19.00866 -0.002090 0.008380 0.001757 3.83619 1.51224 12.62844 0.006867 0.019581 -0.012304 6.84456 3.24422 19.00866 -0.002090 0.008380 0.001757 0.23096 6.46254 12.62844 0.006867 0.019581 -0.012304 0.87855 2.45624 18.78796 0.007410 -0.009991 -0.004126 6.34380 7.39953 12.30769 0.005021 -0.001774 0.003541 4.48379 7.40654 18.78796 0.007410 -0.009991 -0.004126 2.73856 2.44923 12.30769 0.005021 -0.001774 0.003541 3.31963 8.74027 20.48098 -0.005196 -0.004601 0.004051 3.92002 0.35527 11.77280 0.009042 -0.017847 -0.008175 6.92487 3.78998 20.48098 -0.005196 -0.004601 0.004051 0.31479 5.30557 11.77280 0.009042 -0.017847 -0.008175 3.11172 9.34352 18.14155 -0.007892 -0.000501 -0.002843 3.59095 0.99350 14.09828 0.000165 -0.001428 0.019872 6.71696 4.39323 18.14155 -0.007892 -0.000501 -0.002843 -0.01429 5.94379 14.09828 0.000165 -0.001428 0.019872 2.07551 7.27815 18.94897 -0.000159 0.008451 -0.005988 5.13835 2.27931 12.70458 -0.000870 -0.002954 0.005506 5.68074 2.32785 18.94897 -0.000159 0.008451 -0.005988 1.53311 7.22960 12.70458 -0.000870 -0.002954 0.005506 1.13641 0.61472 16.57176 -0.001157 0.003765 0.000238 5.44189 8.78736 14.21075 0.000858 0.010989 0.002063 4.74165 5.56501 16.57176 -0.001157 0.003765 0.000238 1.83666 3.83707 14.21075 0.000858 0.010989 0.002063 1.85950 5.14827 16.63988 0.017546 0.007418 -0.000005 4.90949 4.60096 13.88553 0.000524 -0.004586 -0.008834 5.46474 0.19797 16.63988 0.017546 0.007418 -0.000005 1.30426 9.55126 13.88553 0.000524 -0.004586 -0.008834 0.54090 7.71166 15.88443 0.007364 0.005126 0.004742 6.71981 1.88480 14.64743 -0.004973 -0.010105 0.002511 4.14614 2.76136 15.88443 0.007364 0.005126 0.004742 3.11457 6.83509 14.64743 -0.004973 -0.010105 0.002511 1.26294 0.59022 20.65501 -0.006293 -0.024356 0.005121 1.24010 7.88167 21.99231 0.001863 0.000286 -0.004724 4.86817 5.54051 20.65501 -0.006293 -0.024356 0.005121 4.84533 2.93137 21.99231 0.001863 0.000286 -0.004724 1.75658 5.50528 20.76755 -0.003168 -0.011857 -0.014092 1.83349 2.91576 21.98263 -0.003140 0.011229 0.003078 5.36181 0.55498 20.76755 -0.003168 -0.011857 -0.014092 5.43873 7.86606 21.98263 -0.003140 0.011229 0.003078 3.42437 5.12159 23.15122 -0.006477 0.007303 -0.002895 3.29983 3.38394 19.39280 -0.002373 0.007347 0.001854 7.02960 0.17129 23.15122 -0.006477 0.007303 -0.002895 6.90507 8.33423 19.39280 -0.002373 0.007347 0.001854 0.93721 1.34669 17.18215 0.001216 -0.001249 -0.000585 5.77325 8.25535 13.37434 0.010173 -0.015454 -0.004086 4.54244 6.29699 17.18215 0.001216 -0.001249 -0.000585 2.16802 3.30506 13.37434 0.010173 -0.015454 -0.004086 1.85993 0.10294 16.98229 0.004408 -0.000126 0.007223 4.75769 9.44155 13.91202 -0.000152 -0.001513 0.003574 5.46516 5.05323 16.98229 0.004408 -0.000126 0.007223 1.15245 4.49125 13.91202 -0.000152 -0.001513 0.003574 1.14670 4.58116 16.29020 -0.008366 -0.011616 -0.005077 5.76084 5.12772 13.91948 0.003866 -0.003039 -0.003071 4.75194 9.53146 16.29020 -0.008366 -0.011616 -0.005077 2.15560 0.17742 13.91948 0.003866 -0.003039 -0.003071 1.48151 6.05756 16.55678 0.005091 -0.003199 0.004412 5.00850 3.83760 13.24314 0.005603 0.010360 0.007449 5.08675 1.10727 16.55678 0.005091 -0.003199 0.004412 1.40326 8.78790 13.24314 0.005603 0.010360 0.007449 1.43884 7.87287 15.50996 0.002244 0.000585 0.000932 6.11763 1.99246 13.80423 0.003462 0.003347 0.004518 5.04408 2.92257 15.50996 0.002244 0.000585 0.000932 2.51239 6.94276 13.80423 0.003462 0.003347 0.004518 0.18724 7.02871 15.17992 -0.004003 -0.000945 -0.003912 0.34139 2.36512 14.43869 0.003732 0.004475 0.000400 3.79248 2.07842 15.17992 -0.004003 -0.000945 -0.003912 3.94663 7.31541 14.43869 0.003732 0.004475 0.000400 1.10686 1.18260 19.85656 0.000882 0.007883 -0.004133 1.20444 6.94565 21.65715 -0.004404 0.002987 -0.001696 4.71210 6.13289 19.85656 0.000882 0.007883 -0.004133 4.80967 1.99536 21.65715 -0.004404 0.002987 -0.001696 2.08318 0.06018 20.45718 0.000776 0.003697 0.000380 2.08220 8.19733 21.55735 -0.005542 0.001833 0.006029 5.68841 5.01047 20.45718 0.000776 0.003697 0.000380 5.68743 3.24704 21.55735 -0.005542 0.001833 0.006029 0.94792 4.95907 20.54703 0.005361 0.008665 0.003167 0.98471 3.21507 21.56120 -0.000083 0.005548 -0.002728 4.55316 0.00877 20.54703 0.005361 0.008665 0.003167 4.58995 8.16537 21.56120 -0.000083 0.005548 -0.002728 1.92460 6.10055 19.95431 -0.007018 -0.000435 0.003995 1.83893 1.96561 21.70030 0.002313 -0.005459 -0.006020 5.52983 1.15025 19.95431 -0.007018 -0.000435 0.003995 5.44417 6.91591 21.70030 0.002313 -0.005459 -0.006020 2.73619 5.76396 23.39620 -0.000796 0.005039 -0.003655 2.47905 3.17990 18.88607 -0.005747 0.001016 0.002874 6.34142 0.81366 23.39620 -0.000796 0.005039 -0.003655 6.08429 8.13019 18.88607 -0.005747 0.001016 0.002874 -0.12601 -0.47601 23.87506 -0.016598 0.005575 0.001467 0.48093 7.98987 18.90494 0.004280 0.000340 0.000559 3.47923 4.47429 23.87506 -0.016598 0.005575 0.001467 4.08617 3.03958 18.90494 0.004280 0.000340 0.000559 ----------------------------------------------------------------------------------- total drift: -0.007464 0.000398 -0.003193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7888776056 eV energy without entropy= -504.7888776053 energy(sigma->0) = -504.78887761 d Force = 0.2350168E-03[ 0.153E-03, 0.317E-03] d Energy = 0.2402345E-03-0.522E-05 d Force =-0.3280816E+01[-0.328E+01,-0.328E+01] d Ewald =-0.3280816E+01-0.109E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000240 1 .order -0.000235 -0.000317 -0.000153 (g-gl).g = 0.147E-02 g.g = 0.128E-02 gl.gl = 0.158E-02 g(Force) = 0.128E-02 g(Stress)= 0.000E+00 ortho =-0.863E-04 gamma = 0.92949 trial = 0.26475 opt step = 0.51379 (harmonic = 0.51379) maximal distance =0.00213041 next E = -504.788945 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4760404E-04 (-0.4330545E-02) number of electron 320.0000005 magnetization augmentation part 24.2929712 magnetization free energy = -0.499471887455E+03 energy without entropy= -0.499471887454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7406217E-04 (-0.9881796E-04) number of electron 320.0000005 magnetization augmentation part 24.2924982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 1.0527 free energy = -0.499471961517E+03 energy without entropy= -0.499471961516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7504852E-05 (-0.3598390E-05) number of electron 320.0000005 magnetization augmentation part 24.2924982 magnetization free energy = -0.499471954012E+03 energy without entropy= -0.499471954011E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6495 2 -41.6495 3 -44.6174 4 -44.6174 5-100.0797 6 -96.0315 7-100.0797 8 -96.0315 9 -79.8446 10 -75.6952 11 -79.8446 12 -75.6952 13 -80.1806 14 -75.2945 15 -80.1806 16 -75.2945 17 -79.4112 18 -76.1844 19 -79.4112 20 -76.1844 21 -79.7671 22 -75.9381 23 -79.7671 24 -75.9381 25 -78.5591 26 -77.0991 27 -78.5591 28 -77.0991 29 -78.4377 30 -76.6524 31 -78.4377 32 -76.6524 33 -77.5632 34 -77.3005 35 -77.5632 36 -77.3005 37 -80.7535 38 -80.7335 39 -80.7535 40 -80.7335 41 -80.7078 42 -80.5608 43 -80.7078 44 -80.5608 45 -81.6549 46 -79.9007 47 -81.6549 48 -79.9007 49 -42.4962 50 -39.3837 51 -42.4962 52 -39.3837 53 -42.3298 54 -40.5284 55 -42.3298 56 -40.5284 57 -42.3043 58 -39.8450 59 -42.3043 60 -39.8450 61 -41.9002 62 -39.7615 63 -41.9002 64 -39.7615 65 -41.3832 66 -39.7033 67 -41.3832 68 -39.7033 69 -40.0422 70 -41.0297 71 -40.0422 72 -41.0297 73 -43.7546 74 -44.1771 75 -43.7546 76 -44.1771 77 -44.1165 78 -44.1184 79 -44.1165 80 -44.1184 81 -44.0290 82 -44.0893 83 -44.0290 84 -44.0893 85 -43.4538 86 -44.0408 87 -43.4538 88 -44.0408 89 -45.5072 90 -43.2932 91 -45.5072 92 -43.2932 93 -45.4797 94 -43.2446 95 -45.4797 96 -43.2446 E-fermi : -1.7118 XC(G=0): -4.2466 alpha+bet : -3.1374 Fermi energy: -1.7118345392 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5290 2.00000 2 -28.5110 2.00000 3 -26.3575 2.00000 4 -26.3483 2.00000 5 -25.7200 2.00000 6 -25.6238 2.00000 7 -25.5240 2.00000 8 -25.4421 2.00000 9 -25.4145 2.00000 10 -25.1840 2.00000 11 -25.0633 2.00000 12 -25.0162 2.00000 13 -24.6220 2.00000 14 -24.6147 2.00000 15 -24.4473 2.00000 16 -24.4252 2.00000 17 -24.3878 2.00000 18 -24.3682 2.00000 19 -24.3292 2.00000 20 -24.3159 2.00000 21 -24.1465 2.00000 22 -24.0431 2.00000 23 -23.3236 2.00000 24 -23.2988 2.00000 25 -23.1633 2.00000 26 -23.1610 2.00000 27 -22.1855 2.00000 28 -22.1855 2.00000 29 -21.8374 2.00000 30 -21.8293 2.00000 31 -21.6343 2.00000 32 -21.5512 2.00000 33 -21.3100 2.00000 34 -21.1993 2.00000 35 -20.3784 2.00000 36 -20.3150 2.00000 37 -20.2890 2.00000 38 -20.2600 2.00000 39 -20.1184 2.00000 40 -20.0433 2.00000 41 -14.8405 2.00000 42 -14.4444 2.00000 43 -14.2193 2.00000 44 -14.1965 2.00000 45 -13.8592 2.00000 46 -13.7327 2.00000 47 -13.4686 2.00000 48 -13.1330 2.00000 49 -12.9577 2.00000 50 -12.8396 2.00000 51 -12.8290 2.00000 52 -12.8097 2.00000 53 -12.5995 2.00000 54 -12.5669 2.00000 55 -12.0642 2.00000 56 -11.8578 2.00000 57 -11.7749 2.00000 58 -11.6394 2.00000 59 -11.5852 2.00000 60 -11.3362 2.00000 61 -11.3058 2.00000 62 -11.2238 2.00000 63 -11.0374 2.00000 64 -10.8660 2.00000 65 -10.8207 2.00000 66 -10.7229 2.00000 67 -10.7050 2.00000 68 -10.6948 2.00000 69 -10.5898 2.00000 70 -10.4731 2.00000 71 -10.4011 2.00000 72 -10.2343 2.00000 73 -10.1653 2.00000 74 -10.0597 2.00000 75 -10.0326 2.00000 76 -10.0215 2.00000 77 -9.9857 2.00000 78 -9.7828 2.00000 79 -9.7606 2.00000 80 -9.7497 2.00000 81 -9.7395 2.00000 82 -9.6193 2.00000 83 -9.6050 2.00000 84 -9.4933 2.00000 85 -9.1791 2.00000 86 -8.8821 2.00000 87 -8.7277 2.00000 88 -8.6896 2.00000 89 -8.5079 2.00000 90 -8.4904 2.00000 91 -8.4844 2.00000 92 -8.3605 2.00000 93 -8.3544 2.00000 94 -8.3183 2.00000 95 -8.2143 2.00000 96 -8.1669 2.00000 97 -8.0937 2.00000 98 -8.0915 2.00000 99 -7.9731 2.00000 100 -7.9686 2.00000 101 -7.9056 2.00000 102 -7.9008 2.00000 103 -7.8950 2.00000 104 -7.8438 2.00000 105 -7.8178 2.00000 106 -7.8172 2.00000 107 -7.7510 2.00000 108 -7.7405 2.00000 109 -7.7227 2.00000 110 -7.5193 2.00000 111 -7.5193 2.00000 112 -7.4848 2.00000 113 -7.4495 2.00000 114 -7.3228 2.00000 115 -7.1448 2.00000 116 -6.9460 2.00000 117 -6.8046 2.00000 118 -6.7806 2.00000 119 -6.7663 2.00000 120 -6.7255 2.00000 121 -6.7117 2.00000 122 -6.6792 2.00000 123 -6.4980 2.00000 124 -6.4925 2.00000 125 -6.3388 2.00000 126 -6.3277 2.00000 127 -6.2338 2.00000 128 -6.2293 2.00000 129 -6.1816 2.00000 130 -6.0584 2.00000 131 -6.0404 2.00000 132 -5.9794 2.00000 133 -5.3927 2.00000 134 -5.3303 2.00000 135 -5.3299 2.00000 136 -5.2162 2.00000 137 -5.0492 2.00000 138 -4.9873 2.00000 139 -4.8579 2.00000 140 -4.7724 2.00000 141 -4.5181 2.00000 142 -4.4907 2.00000 143 -4.4367 2.00000 144 -4.2940 2.00000 145 -4.2758 2.00000 146 -4.1630 2.00000 147 -3.9317 2.00000 148 -3.9094 2.00000 149 -3.8079 2.00000 150 -3.8052 2.00000 151 -3.7024 2.00000 152 -3.6837 2.00000 153 -3.5665 2.00000 154 -3.4338 2.00000 155 -2.4684 2.00000 156 -2.4064 2.00000 157 -2.2488 2.00000 158 -2.1468 2.00000 159 -1.9454 2.00000 160 -1.9198 2.00000 161 -1.5066 0.00000 162 -0.2885 0.00000 163 -0.0009 0.00000 164 0.3639 0.00000 165 1.0338 0.00000 166 1.2510 0.00000 167 1.5173 0.00000 168 1.8416 0.00000 169 1.9636 0.00000 170 1.9788 0.00000 171 1.9916 0.00000 172 2.2412 0.00000 173 2.4578 0.00000 174 2.4978 0.00000 175 2.6862 0.00000 176 2.7758 0.00000 177 2.8710 0.00000 178 2.9458 0.00000 179 2.9879 0.00000 180 3.0084 0.00000 181 3.0166 0.00000 182 3.1610 0.00000 183 3.2019 0.00000 184 3.2863 0.00000 185 3.3867 0.00000 186 3.4740 0.00000 187 3.5396 0.00000 188 3.7287 0.00000 189 3.7487 0.00000 190 3.7932 0.00000 191 3.8026 0.00000 192 3.9431 0.00000 193 4.1169 0.00000 194 4.1293 0.00000 195 4.1512 0.00000 196 4.2047 0.00000 197 4.2730 0.00000 198 4.4556 0.00000 199 4.4918 0.00000 200 4.6138 0.00000 201 4.7103 0.00000 202 4.9524 0.00000 203 4.9793 0.00000 204 5.0329 0.00000 205 5.1620 0.00000 206 5.2330 0.00000 207 5.2598 0.00000 208 5.2887 0.00000 209 5.3154 0.00000 210 5.3492 0.00000 211 5.4606 0.00000 212 5.5004 0.00000 213 5.5468 0.00000 214 5.5802 0.00000 215 5.6355 0.00000 216 5.6416 0.00000 217 5.7363 0.00000 218 5.7852 0.00000 219 5.8088 0.00000 220 5.8643 0.00000 221 5.8872 0.00000 222 5.9588 0.00000 223 5.9600 0.00000 224 6.0621 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5224 2.00000 2 -28.5134 2.00000 3 -26.3548 2.00000 4 -26.3502 2.00000 5 -25.7014 2.00000 6 -25.6555 2.00000 7 -25.5001 2.00000 8 -25.4609 2.00000 9 -25.3678 2.00000 10 -25.2534 2.00000 11 -25.0561 2.00000 12 -25.0337 2.00000 13 -24.6769 2.00000 14 -24.6646 2.00000 15 -24.4411 2.00000 16 -24.4345 2.00000 17 -24.4299 2.00000 18 -24.4202 2.00000 19 -24.2167 2.00000 20 -24.1859 2.00000 21 -24.1235 2.00000 22 -24.0470 2.00000 23 -23.3188 2.00000 24 -23.3063 2.00000 25 -23.1626 2.00000 26 -23.1615 2.00000 27 -22.1826 2.00000 28 -22.1823 2.00000 29 -21.8657 2.00000 30 -21.8647 2.00000 31 -21.5890 2.00000 32 -21.5473 2.00000 33 -21.2741 2.00000 34 -21.2218 2.00000 35 -20.3596 2.00000 36 -20.3222 2.00000 37 -20.2938 2.00000 38 -20.2849 2.00000 39 -20.0935 2.00000 40 -20.0562 2.00000 41 -14.8133 2.00000 42 -14.6367 2.00000 43 -14.2140 2.00000 44 -14.2020 2.00000 45 -13.8633 2.00000 46 -13.7848 2.00000 47 -13.3256 2.00000 48 -13.2624 2.00000 49 -13.0823 2.00000 50 -13.0250 2.00000 51 -12.7774 2.00000 52 -12.7509 2.00000 53 -12.5709 2.00000 54 -12.5058 2.00000 55 -11.9805 2.00000 56 -11.9316 2.00000 57 -11.6016 2.00000 58 -11.5276 2.00000 59 -11.4898 2.00000 60 -11.2854 2.00000 61 -11.2579 2.00000 62 -11.2327 2.00000 63 -10.9845 2.00000 64 -10.8780 2.00000 65 -10.8219 2.00000 66 -10.7762 2.00000 67 -10.7407 2.00000 68 -10.6463 2.00000 69 -10.5737 2.00000 70 -10.4831 2.00000 71 -10.2900 2.00000 72 -10.2176 2.00000 73 -10.1078 2.00000 74 -10.0747 2.00000 75 -10.0359 2.00000 76 -10.0026 2.00000 77 -9.9750 2.00000 78 -9.9693 2.00000 79 -9.7766 2.00000 80 -9.7599 2.00000 81 -9.6939 2.00000 82 -9.5861 2.00000 83 -9.5634 2.00000 84 -9.4638 2.00000 85 -9.1313 2.00000 86 -8.8883 2.00000 87 -8.8128 2.00000 88 -8.7110 2.00000 89 -8.5754 2.00000 90 -8.5493 2.00000 91 -8.3946 2.00000 92 -8.3649 2.00000 93 -8.3195 2.00000 94 -8.2862 2.00000 95 -8.2087 2.00000 96 -8.1330 2.00000 97 -8.1018 2.00000 98 -8.0953 2.00000 99 -8.0575 2.00000 100 -8.0322 2.00000 101 -8.0101 2.00000 102 -7.9716 2.00000 103 -7.9351 2.00000 104 -7.8293 2.00000 105 -7.8131 2.00000 106 -7.7600 2.00000 107 -7.7467 2.00000 108 -7.7018 2.00000 109 -7.6532 2.00000 110 -7.5426 2.00000 111 -7.4974 2.00000 112 -7.4952 2.00000 113 -7.4586 2.00000 114 -7.4474 2.00000 115 -7.0795 2.00000 116 -7.0350 2.00000 117 -6.8305 2.00000 118 -6.8191 2.00000 119 -6.7346 2.00000 120 -6.7160 2.00000 121 -6.6902 2.00000 122 -6.6449 2.00000 123 -6.4233 2.00000 124 -6.4125 2.00000 125 -6.3472 2.00000 126 -6.3338 2.00000 127 -6.2903 2.00000 128 -6.2041 2.00000 129 -6.1798 2.00000 130 -6.1677 2.00000 131 -6.0937 2.00000 132 -6.0703 2.00000 133 -5.4034 2.00000 134 -5.3731 2.00000 135 -5.3121 2.00000 136 -5.2271 2.00000 137 -5.0243 2.00000 138 -4.9884 2.00000 139 -4.8408 2.00000 140 -4.8060 2.00000 141 -4.5095 2.00000 142 -4.5081 2.00000 143 -4.3769 2.00000 144 -4.3202 2.00000 145 -4.2813 2.00000 146 -4.2384 2.00000 147 -3.9461 2.00000 148 -3.9386 2.00000 149 -3.7880 2.00000 150 -3.7733 2.00000 151 -3.7049 2.00000 152 -3.7046 2.00000 153 -3.5230 2.00000 154 -3.4570 2.00000 155 -2.4394 2.00000 156 -2.4100 2.00000 157 -2.2198 2.00000 158 -2.1694 2.00000 159 -1.9460 2.00000 160 -1.9339 2.00000 161 -1.1589 0.00000 162 -0.4471 0.00000 163 0.3453 0.00000 164 0.4573 0.00000 165 0.7457 0.00000 166 1.1749 0.00000 167 1.4993 0.00000 168 1.6384 0.00000 169 1.8072 0.00000 170 1.8607 0.00000 171 2.1864 0.00000 172 2.3510 0.00000 173 2.4670 0.00000 174 2.4808 0.00000 175 2.5903 0.00000 176 2.7331 0.00000 177 2.7791 0.00000 178 2.9115 0.00000 179 3.0799 0.00000 180 3.0848 0.00000 181 3.1274 0.00000 182 3.1624 0.00000 183 3.3004 0.00000 184 3.3759 0.00000 185 3.3815 0.00000 186 3.4703 0.00000 187 3.5295 0.00000 188 3.6798 0.00000 189 3.7798 0.00000 190 3.8219 0.00000 191 3.8920 0.00000 192 4.0402 0.00000 193 4.1925 0.00000 194 4.2263 0.00000 195 4.2842 0.00000 196 4.3667 0.00000 197 4.4388 0.00000 198 4.5156 0.00000 199 4.6057 0.00000 200 4.6379 0.00000 201 4.7966 0.00000 202 4.8088 0.00000 203 4.8736 0.00000 204 4.9857 0.00000 205 5.0207 0.00000 206 5.1100 0.00000 207 5.1184 0.00000 208 5.2164 0.00000 209 5.2822 0.00000 210 5.4007 0.00000 211 5.4201 0.00000 212 5.4790 0.00000 213 5.5328 0.00000 214 5.5538 0.00000 215 5.6312 0.00000 216 5.6401 0.00000 217 5.7453 0.00000 218 5.7874 0.00000 219 5.8007 0.00000 220 5.8377 0.00000 221 5.9030 0.00000 222 5.9311 0.00000 223 6.0181 0.00000 224 6.0252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5201 2.00000 2 -28.5201 2.00000 3 -26.3528 2.00000 4 -26.3528 2.00000 5 -25.6665 2.00000 6 -25.6665 2.00000 7 -25.5399 2.00000 8 -25.5399 2.00000 9 -25.2172 2.00000 10 -25.2172 2.00000 11 -25.0760 2.00000 12 -25.0760 2.00000 13 -24.6168 2.00000 14 -24.6168 2.00000 15 -24.4363 2.00000 16 -24.4363 2.00000 17 -24.3775 2.00000 18 -24.3775 2.00000 19 -24.3232 2.00000 20 -24.3232 2.00000 21 -24.0903 2.00000 22 -24.0903 2.00000 23 -23.3117 2.00000 24 -23.3117 2.00000 25 -23.1622 2.00000 26 -23.1622 2.00000 27 -22.1855 2.00000 28 -22.1855 2.00000 29 -21.8347 2.00000 30 -21.8347 2.00000 31 -21.5906 2.00000 32 -21.5906 2.00000 33 -21.2589 2.00000 34 -21.2589 2.00000 35 -20.3424 2.00000 36 -20.3424 2.00000 37 -20.2738 2.00000 38 -20.2738 2.00000 39 -20.0821 2.00000 40 -20.0821 2.00000 41 -14.6947 2.00000 42 -14.6947 2.00000 43 -14.2082 2.00000 44 -14.2082 2.00000 45 -13.6238 2.00000 46 -13.6238 2.00000 47 -13.4349 2.00000 48 -13.4349 2.00000 49 -12.9058 2.00000 50 -12.9058 2.00000 51 -12.8138 2.00000 52 -12.8138 2.00000 53 -12.6250 2.00000 54 -12.6250 2.00000 55 -11.9117 2.00000 56 -11.9117 2.00000 57 -11.6500 2.00000 58 -11.6500 2.00000 59 -11.4871 2.00000 60 -11.4871 2.00000 61 -11.2889 2.00000 62 -11.2889 2.00000 63 -10.9249 2.00000 64 -10.9249 2.00000 65 -10.7803 2.00000 66 -10.7803 2.00000 67 -10.7535 2.00000 68 -10.7535 2.00000 69 -10.5706 2.00000 70 -10.5706 2.00000 71 -10.2915 2.00000 72 -10.2915 2.00000 73 -10.0864 2.00000 74 -10.0864 2.00000 75 -10.0299 2.00000 76 -10.0299 2.00000 77 -9.8340 2.00000 78 -9.8340 2.00000 79 -9.7350 2.00000 80 -9.7350 2.00000 81 -9.7080 2.00000 82 -9.7080 2.00000 83 -9.5801 2.00000 84 -9.5801 2.00000 85 -8.9999 2.00000 86 -8.9999 2.00000 87 -8.7040 2.00000 88 -8.7040 2.00000 89 -8.5141 2.00000 90 -8.5141 2.00000 91 -8.4503 2.00000 92 -8.4503 2.00000 93 -8.3283 2.00000 94 -8.3283 2.00000 95 -8.1556 2.00000 96 -8.1556 2.00000 97 -8.0966 2.00000 98 -8.0966 2.00000 99 -8.0152 2.00000 100 -8.0152 2.00000 101 -7.9521 2.00000 102 -7.9521 2.00000 103 -7.8473 2.00000 104 -7.8473 2.00000 105 -7.7592 2.00000 106 -7.7592 2.00000 107 -7.7309 2.00000 108 -7.7309 2.00000 109 -7.5727 2.00000 110 -7.5727 2.00000 111 -7.4789 2.00000 112 -7.4789 2.00000 113 -7.4555 2.00000 114 -7.4555 2.00000 115 -7.0943 2.00000 116 -7.0943 2.00000 117 -6.8792 2.00000 118 -6.8792 2.00000 119 -6.7103 2.00000 120 -6.7103 2.00000 121 -6.6791 2.00000 122 -6.6791 2.00000 123 -6.4478 2.00000 124 -6.4478 2.00000 125 -6.3093 2.00000 126 -6.3093 2.00000 127 -6.2097 2.00000 128 -6.2097 2.00000 129 -6.1599 2.00000 130 -6.1599 2.00000 131 -6.0161 2.00000 132 -6.0161 2.00000 133 -5.3399 2.00000 134 -5.3399 2.00000 135 -5.2650 2.00000 136 -5.2650 2.00000 137 -5.0318 2.00000 138 -5.0318 2.00000 139 -4.8082 2.00000 140 -4.8082 2.00000 141 -4.4935 2.00000 142 -4.4935 2.00000 143 -4.3395 2.00000 144 -4.3395 2.00000 145 -4.2692 2.00000 146 -4.2692 2.00000 147 -3.9360 2.00000 148 -3.9360 2.00000 149 -3.7734 2.00000 150 -3.7734 2.00000 151 -3.7246 2.00000 152 -3.7246 2.00000 153 -3.4930 2.00000 154 -3.4930 2.00000 155 -2.4292 2.00000 156 -2.4292 2.00000 157 -2.1975 2.00000 158 -2.1975 2.00000 159 -1.9382 2.00000 160 -1.9382 2.00000 161 -1.0831 0.00000 162 -1.0831 0.00000 163 0.4096 0.00000 164 0.4096 0.00000 165 1.2318 0.00000 166 1.2318 0.00000 167 1.5762 0.00000 168 1.5762 0.00000 169 1.9026 0.00000 170 1.9026 0.00000 171 2.1669 0.00000 172 2.1669 0.00000 173 2.4824 0.00000 174 2.4824 0.00000 175 2.6493 0.00000 176 2.6493 0.00000 177 2.9072 0.00000 178 2.9072 0.00000 179 3.0097 0.00000 180 3.0097 0.00000 181 3.1090 0.00000 182 3.1090 0.00000 183 3.2306 0.00000 184 3.2306 0.00000 185 3.4287 0.00000 186 3.4287 0.00000 187 3.5874 0.00000 188 3.5874 0.00000 189 3.7180 0.00000 190 3.7180 0.00000 191 3.9258 0.00000 192 3.9258 0.00000 193 4.2764 0.00000 194 4.2764 0.00000 195 4.3843 0.00000 196 4.3843 0.00000 197 4.4894 0.00000 198 4.4894 0.00000 199 4.6092 0.00000 200 4.6092 0.00000 201 4.7767 0.00000 202 4.7767 0.00000 203 4.9412 0.00000 204 4.9412 0.00000 205 4.9930 0.00000 206 4.9930 0.00000 207 5.1929 0.00000 208 5.1929 0.00000 209 5.2209 0.00000 210 5.2209 0.00000 211 5.4441 0.00000 212 5.4441 0.00000 213 5.5289 0.00000 214 5.5289 0.00000 215 5.6148 0.00000 216 5.6148 0.00000 217 5.6986 0.00000 218 5.6986 0.00000 219 5.8297 0.00000 220 5.8297 0.00000 221 5.9117 0.00000 222 5.9117 0.00000 223 5.9709 0.00000 224 5.9709 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5177 2.00000 3 -26.3535 2.00000 4 -26.3513 2.00000 5 -25.6610 2.00000 6 -25.6467 2.00000 7 -25.5641 2.00000 8 -25.5552 2.00000 9 -25.2139 2.00000 10 -25.1954 2.00000 11 -25.0961 2.00000 12 -25.0910 2.00000 13 -24.6824 2.00000 14 -24.6781 2.00000 15 -24.4361 2.00000 16 -24.4352 2.00000 17 -24.4308 2.00000 18 -24.4185 2.00000 19 -24.2038 2.00000 20 -24.2026 2.00000 21 -24.0811 2.00000 22 -24.0775 2.00000 23 -23.3195 2.00000 24 -23.3050 2.00000 25 -23.1636 2.00000 26 -23.1614 2.00000 27 -22.1845 2.00000 28 -22.1805 2.00000 29 -21.8736 2.00000 30 -21.8621 2.00000 31 -21.5773 2.00000 32 -21.5458 2.00000 33 -21.2792 2.00000 34 -21.2244 2.00000 35 -20.3601 2.00000 36 -20.3251 2.00000 37 -20.2875 2.00000 38 -20.2873 2.00000 39 -20.1012 2.00000 40 -20.0488 2.00000 41 -14.7660 2.00000 42 -14.7198 2.00000 43 -14.2165 2.00000 44 -14.1997 2.00000 45 -13.7370 2.00000 46 -13.7219 2.00000 47 -13.4103 2.00000 48 -13.3578 2.00000 49 -13.0834 2.00000 50 -13.0425 2.00000 51 -12.8082 2.00000 52 -12.7413 2.00000 53 -12.5474 2.00000 54 -12.5441 2.00000 55 -11.8654 2.00000 56 -11.7765 2.00000 57 -11.6877 2.00000 58 -11.6560 2.00000 59 -11.4510 2.00000 60 -11.3242 2.00000 61 -11.3020 2.00000 62 -11.1432 2.00000 63 -10.9793 2.00000 64 -10.8920 2.00000 65 -10.8141 2.00000 66 -10.8097 2.00000 67 -10.7570 2.00000 68 -10.6656 2.00000 69 -10.6032 2.00000 70 -10.4412 2.00000 71 -10.2420 2.00000 72 -10.2180 2.00000 73 -10.0808 2.00000 74 -10.0786 2.00000 75 -10.0344 2.00000 76 -9.9964 2.00000 77 -9.9861 2.00000 78 -9.9401 2.00000 79 -9.7418 2.00000 80 -9.6882 2.00000 81 -9.6869 2.00000 82 -9.6819 2.00000 83 -9.5537 2.00000 84 -9.5378 2.00000 85 -9.0816 2.00000 86 -9.0284 2.00000 87 -8.7537 2.00000 88 -8.7413 2.00000 89 -8.6204 2.00000 90 -8.5601 2.00000 91 -8.3958 2.00000 92 -8.3723 2.00000 93 -8.2917 2.00000 94 -8.2855 2.00000 95 -8.1718 2.00000 96 -8.1705 2.00000 97 -8.1058 2.00000 98 -8.1011 2.00000 99 -8.0575 2.00000 100 -8.0495 2.00000 101 -7.9850 2.00000 102 -7.9717 2.00000 103 -7.8822 2.00000 104 -7.8503 2.00000 105 -7.7743 2.00000 106 -7.7531 2.00000 107 -7.6667 2.00000 108 -7.6581 2.00000 109 -7.5908 2.00000 110 -7.5605 2.00000 111 -7.5589 2.00000 112 -7.4719 2.00000 113 -7.4532 2.00000 114 -7.4111 2.00000 115 -7.1823 2.00000 116 -7.0343 2.00000 117 -6.9878 2.00000 118 -6.7640 2.00000 119 -6.7365 2.00000 120 -6.7234 2.00000 121 -6.6745 2.00000 122 -6.6479 2.00000 123 -6.4701 2.00000 124 -6.3838 2.00000 125 -6.3541 2.00000 126 -6.2871 2.00000 127 -6.2694 2.00000 128 -6.2254 2.00000 129 -6.1817 2.00000 130 -6.1721 2.00000 131 -6.0829 2.00000 132 -6.0724 2.00000 133 -5.4313 2.00000 134 -5.3480 2.00000 135 -5.2998 2.00000 136 -5.2047 2.00000 137 -5.0295 2.00000 138 -4.9668 2.00000 139 -4.8518 2.00000 140 -4.8390 2.00000 141 -4.5436 2.00000 142 -4.4340 2.00000 143 -4.4000 2.00000 144 -4.3388 2.00000 145 -4.2616 2.00000 146 -4.2418 2.00000 147 -3.9465 2.00000 148 -3.9319 2.00000 149 -3.8272 2.00000 150 -3.7462 2.00000 151 -3.7178 2.00000 152 -3.7145 2.00000 153 -3.5047 2.00000 154 -3.4548 2.00000 155 -2.4495 2.00000 156 -2.4093 2.00000 157 -2.2275 2.00000 158 -2.1560 2.00000 159 -1.9462 2.00000 160 -1.9295 2.00000 161 -0.8886 0.00000 162 -0.7468 0.00000 163 0.2238 0.00000 164 0.3182 0.00000 165 0.9353 0.00000 166 1.0801 0.00000 167 1.5372 0.00000 168 1.6939 0.00000 169 2.0550 0.00000 170 2.0973 0.00000 171 2.1599 0.00000 172 2.2974 0.00000 173 2.4753 0.00000 174 2.5568 0.00000 175 2.6563 0.00000 176 2.6743 0.00000 177 2.8301 0.00000 178 2.9211 0.00000 179 2.9989 0.00000 180 3.1219 0.00000 181 3.1382 0.00000 182 3.1672 0.00000 183 3.2443 0.00000 184 3.2650 0.00000 185 3.3380 0.00000 186 3.4375 0.00000 187 3.5798 0.00000 188 3.6111 0.00000 189 3.6991 0.00000 190 3.7121 0.00000 191 3.8916 0.00000 192 3.9108 0.00000 193 4.1607 0.00000 194 4.1614 0.00000 195 4.3208 0.00000 196 4.3975 0.00000 197 4.4859 0.00000 198 4.4983 0.00000 199 4.6585 0.00000 200 4.6894 0.00000 201 4.7935 0.00000 202 4.8276 0.00000 203 4.8487 0.00000 204 4.9681 0.00000 205 5.0019 0.00000 206 5.0056 0.00000 207 5.0577 0.00000 208 5.1868 0.00000 209 5.2529 0.00000 210 5.3410 0.00000 211 5.4104 0.00000 212 5.4829 0.00000 213 5.5844 0.00000 214 5.6003 0.00000 215 5.6447 0.00000 216 5.6571 0.00000 217 5.6882 0.00000 218 5.7201 0.00000 219 5.7658 0.00000 220 5.8385 0.00000 221 5.8738 0.00000 222 5.8784 0.00000 223 5.9392 0.00000 224 6.0073 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.044 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.044 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289038 Edisp (eV): -5.31699 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78848.49988 79261.25947-85768.20035 -392.90233 385.42136 322.55330 Hartree 83632.86979 83972.67232-78009.58448 -200.33686 187.51984 187.12075 E(xc) -1470.77729 -1470.11583 -1473.76416 -0.94308 1.03753 0.87033 Local ************************159413.81698 556.44803 -533.45367 -482.58203 n-local -843.04266 -835.54937 -856.94793 -2.90073 0.75758 1.08858 augment 207.34112 208.72123 219.90778 2.35230 -2.56301 -1.66044 Kinetic 6071.56741 6077.94877 6264.92131 38.65573 -38.31668 -28.38336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73331 -6.49167 -5.85959 0.08580 -0.10918 -0.01267 ------------------------------------------------------------------------------------- Total 3.13510 1.00174 -2.97180 0.45886 0.29377 -1.00554 in kB 2.70623 0.86471 -2.56526 0.39609 0.25359 -0.86799 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.341E+01 0.146E+01 0.145E+03 -.278E+01 -.951E+00 -.147E+03 -.636E+00 -.527E+00 0.149E+01 0.674E-04 -.404E-03 0.306E-02 0.341E+01 0.146E+01 0.145E+03 -.278E+01 -.951E+00 -.147E+03 -.636E+00 -.527E+00 0.149E+01 0.674E-04 -.404E-03 0.306E-02 -.230E+00 0.576E+00 -.280E+03 -.260E-02 -.120E+01 0.279E+03 0.226E+00 0.617E+00 0.106E+01 0.373E-03 0.467E-04 -.916E-03 -.230E+00 0.576E+00 -.280E+03 -.260E-02 -.120E+01 0.279E+03 0.226E+00 0.617E+00 0.106E+01 0.373E-03 0.467E-04 -.916E-03 -.851E+01 -.620E+01 -.290E+03 0.726E+01 0.775E+01 0.284E+03 0.126E+01 -.154E+01 0.590E+01 -.259E-02 0.244E-03 -.694E-04 0.511E+01 0.258E+01 0.992E+03 -.633E+01 -.547E+01 -.999E+03 0.123E+01 0.289E+01 0.611E+01 -.447E-02 0.330E-02 0.116E-01 -.851E+01 -.620E+01 -.290E+03 0.726E+01 0.775E+01 0.284E+03 0.126E+01 -.154E+01 0.590E+01 -.259E-02 0.244E-03 -.694E-04 0.511E+01 0.258E+01 0.992E+03 -.633E+01 -.547E+01 -.999E+03 0.123E+01 0.289E+01 0.611E+01 -.447E-02 0.330E-02 0.116E-01 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.575E-03 0.355E-02 -.111E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.149E-01 0.982E-02 0.119E-01 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.575E-03 0.355E-02 -.111E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.149E-01 0.982E-02 0.119E-01 -.141E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.179E+01 -.108E+02 -.305E+02 0.540E-03 0.318E-02 -.159E-02 -.145E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.115E-01 -.634E-03 0.189E-02 -.141E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.179E+01 -.108E+02 -.305E+02 0.540E-03 0.318E-02 -.159E-02 -.145E+02 0.234E+03 0.125E+04 0.174E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.115E-01 -.634E-03 0.189E-02 0.594E+01 -.204E+03 0.322E+02 -.788E+01 0.244E+03 -.628E+02 0.193E+01 -.410E+02 0.306E+02 -.357E-02 -.337E-02 -.291E-02 0.611E+02 0.988E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.295E+02 -.105E-01 -.212E-02 0.226E-01 0.594E+01 -.204E+03 0.322E+02 -.788E+01 0.244E+03 -.628E+02 0.193E+01 -.410E+02 0.306E+02 -.357E-02 -.337E-02 -.291E-02 0.611E+02 0.988E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.133E+02 -.295E+02 -.105E-01 -.212E-02 0.226E-01 0.175E+03 0.144E+03 -.234E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.821E+01 0.175E-02 -.194E-03 0.186E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.727E+01 -.243E-02 0.516E-02 0.114E-01 0.175E+03 0.144E+03 -.234E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.821E+01 0.175E-02 -.194E-03 0.186E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.727E+01 -.243E-02 0.516E-02 0.114E-01 -.635E+01 -.163E+02 0.197E+03 -.818E+01 0.105E+02 -.232E+03 0.145E+02 0.587E+01 0.351E+02 0.780E-03 -.882E-02 0.364E-02 0.170E+02 0.304E+02 0.596E+03 -.805E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 -.161E-02 0.159E-02 0.119E-01 -.635E+01 -.163E+02 0.197E+03 -.818E+01 0.105E+02 -.232E+03 0.145E+02 0.587E+01 0.351E+02 0.780E-03 -.882E-02 0.364E-02 0.170E+02 0.304E+02 0.596E+03 -.805E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.266E+02 -.161E-02 0.159E-02 0.119E-01 -.367E+02 0.400E+02 0.934E+02 0.723E+02 -.500E+02 -.735E+02 -.356E+02 0.100E+02 -.199E+02 -.142E-01 0.910E-02 -.659E-03 0.448E+02 -.548E+02 0.734E+03 -.677E+02 0.620E+02 -.723E+03 0.229E+02 -.721E+01 -.115E+02 -.545E-02 -.234E-03 0.199E-01 -.367E+02 0.400E+02 0.934E+02 0.723E+02 -.500E+02 -.735E+02 -.356E+02 0.100E+02 -.199E+02 -.142E-01 0.910E-02 -.659E-03 0.448E+02 -.548E+02 0.734E+03 -.677E+02 0.620E+02 -.723E+03 0.229E+02 -.721E+01 -.115E+02 -.545E-02 -.234E-03 0.199E-01 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.208E+02 -.946E+01 -.309E+02 0.135E-02 0.257E-03 0.165E-01 -.574E+02 -.954E+01 0.519E+03 0.436E+02 -.351E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 -.767E-02 -.137E-02 0.103E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.208E+02 -.946E+01 -.309E+02 0.135E-02 0.257E-03 0.165E-01 -.574E+02 -.954E+01 0.519E+03 0.436E+02 -.351E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 -.767E-02 -.137E-02 0.103E-02 0.275E+01 -.681E+01 -.757E+03 -.204E+02 0.852E+01 0.786E+03 0.177E+02 -.172E+01 -.282E+02 0.434E-02 -.415E-02 -.283E-02 0.324E+02 0.688E+01 -.109E+04 -.530E+02 0.960E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.853E-02 0.824E-02 -.492E-02 0.275E+01 -.681E+01 -.757E+03 -.204E+02 0.852E+01 0.786E+03 0.177E+02 -.172E+01 -.282E+02 0.434E-02 -.415E-02 -.283E-02 0.324E+02 0.688E+01 -.109E+04 -.530E+02 0.960E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.853E-02 0.824E-02 -.492E-02 0.231E+01 0.618E+00 -.786E+03 0.142E+02 0.210E+01 0.813E+03 -.165E+02 -.272E+01 -.268E+02 0.289E-02 -.458E-04 0.211E-03 -.331E+02 0.938E+01 -.108E+04 0.553E+02 0.811E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.206E-02 0.911E-03 -.107E-02 0.231E+01 0.618E+00 -.786E+03 0.142E+02 0.210E+01 0.813E+03 -.165E+02 -.272E+01 -.268E+02 0.289E-02 -.458E-04 0.211E-03 -.331E+02 0.938E+01 -.108E+04 0.553E+02 0.811E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.206E-02 0.911E-03 -.107E-02 -.322E+02 -.304E+02 -.110E+04 0.589E+02 0.338E+02 0.107E+04 -.267E+02 -.332E+01 0.325E+02 0.110E-01 -.654E-02 -.314E-02 0.572E+01 -.903E+01 -.395E+03 -.444E+01 0.243E+02 0.420E+03 -.130E+01 -.153E+02 -.248E+02 0.107E-01 -.147E-02 -.310E-03 -.322E+02 -.304E+02 -.110E+04 0.589E+02 0.338E+02 0.107E+04 -.267E+02 -.332E+01 0.325E+02 0.110E-01 -.654E-02 -.314E-02 0.572E+01 -.903E+01 -.395E+03 -.444E+01 0.243E+02 0.420E+03 -.130E+01 -.153E+02 -.248E+02 0.107E-01 -.147E-02 -.310E-03 0.104E+02 -.530E+02 -.246E+02 -.122E+02 0.594E+02 0.297E+02 0.182E+01 -.636E+01 -.509E+01 -.236E-04 -.299E-03 0.618E-03 0.156E+01 0.121E+02 0.173E+03 0.187E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 0.348E-05 -.307E-03 0.156E-02 0.104E+02 -.530E+02 -.246E+02 -.122E+02 0.594E+02 0.297E+02 0.182E+01 -.636E+01 -.509E+01 -.236E-04 -.299E-03 0.618E-03 0.156E+01 0.121E+02 0.173E+03 0.187E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.450E+01 0.348E-05 -.307E-03 0.156E-02 -.494E+02 0.308E+02 -.443E+01 0.556E+02 -.352E+02 0.775E+01 -.614E+01 0.443E+01 -.330E+01 -.192E-03 -.531E-03 0.366E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 0.160E-03 -.303E-03 0.277E-02 -.494E+02 0.308E+02 -.443E+01 0.556E+02 -.352E+02 0.775E+01 -.614E+01 0.443E+01 -.330E+01 -.192E-03 -.531E-03 0.366E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 0.160E-03 -.303E-03 0.277E-02 0.562E+02 0.506E+02 0.581E+02 -.622E+02 -.556E+02 -.611E+02 0.599E+01 0.498E+01 0.297E+01 -.556E-03 0.979E-03 0.724E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.113E+03 -.607E+01 -.386E+01 -.299E+00 -.118E-03 0.304E-03 0.265E-02 0.562E+02 0.506E+02 0.581E+02 -.622E+02 -.556E+02 -.611E+02 0.599E+01 0.498E+01 0.297E+01 -.556E-03 0.979E-03 0.724E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.280E+02 -.113E+03 -.607E+01 -.386E+01 -.299E+00 -.118E-03 0.304E-03 0.265E-02 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.807E-03 0.333E-03 0.675E-03 -.916E+01 0.225E+02 0.190E+03 0.980E+01 -.280E+02 -.195E+03 -.616E+00 0.549E+01 0.473E+01 -.745E-03 0.149E-03 0.236E-02 0.256E+02 -.585E+02 0.221E+02 -.285E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.579E+00 -.807E-03 0.333E-03 0.675E-03 -.916E+01 0.225E+02 0.190E+03 0.980E+01 -.280E+02 -.195E+03 -.616E+00 0.549E+01 0.473E+01 -.745E-03 0.149E-03 0.236E-02 -.684E+02 -.189E+02 0.731E+02 0.757E+02 0.202E+02 -.760E+02 -.728E+01 -.134E+01 0.300E+01 -.496E-03 -.814E-04 0.204E-02 0.657E+00 -.245E+01 0.161E+03 -.397E+01 0.299E+01 -.166E+03 0.333E+01 -.529E+00 0.466E+01 0.534E-03 -.257E-03 0.269E-02 -.684E+02 -.189E+02 0.731E+02 0.757E+02 0.202E+02 -.760E+02 -.728E+01 -.134E+01 0.300E+01 -.496E-03 -.814E-04 0.204E-02 0.657E+00 -.245E+01 0.161E+03 -.397E+01 0.299E+01 -.166E+03 0.333E+01 -.529E+00 0.466E+01 0.534E-03 -.257E-03 0.269E-02 0.296E+02 0.266E+02 0.824E+02 -.317E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.231E-03 -.126E-03 0.210E-02 -.602E+02 -.338E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 0.321E-03 0.360E-03 0.108E-02 0.296E+02 0.266E+02 0.824E+02 -.317E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.231E-03 -.126E-03 0.210E-02 -.602E+02 -.338E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 0.321E-03 0.360E-03 0.108E-02 0.279E+01 -.208E+02 -.405E+02 -.396E+01 0.251E+02 0.348E+02 0.118E+01 -.426E+01 0.569E+01 0.170E-03 -.395E-03 -.250E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.247E+01 0.565E-03 0.309E-04 -.750E-03 0.279E+01 -.208E+02 -.405E+02 -.396E+01 0.251E+02 0.348E+02 0.118E+01 -.426E+01 0.569E+01 0.170E-03 -.395E-03 -.250E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.247E+01 0.565E-03 0.309E-04 -.750E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 0.143E-03 -.361E-03 -.401E-03 -.509E+02 -.197E+02 -.149E+03 0.572E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.665E-04 0.159E-03 -.486E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.139E+01 0.143E-03 -.361E-03 -.401E-03 -.509E+02 -.197E+02 -.149E+03 0.572E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.665E-04 0.159E-03 -.486E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.172E-03 -.202E-03 -.170E-03 0.525E+02 -.178E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.653E+01 -.236E+01 0.315E+01 -.125E-03 0.159E-03 -.423E-03 0.472E+02 0.156E+02 -.106E+03 -.531E+02 -.196E+02 0.104E+03 0.596E+01 0.400E+01 0.154E+01 -.172E-03 -.202E-03 -.170E-03 0.525E+02 -.178E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.653E+01 -.236E+01 0.315E+01 -.125E-03 0.159E-03 -.423E-03 -.323E+01 -.138E+02 -.483E+02 0.433E+01 0.176E+02 0.431E+02 -.113E+01 -.378E+01 0.522E+01 0.374E-03 0.359E-03 -.237E-03 -.130E+02 0.658E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.747E-01 0.748E+01 0.210E+01 0.175E-03 -.189E-03 -.260E-03 -.323E+01 -.138E+02 -.483E+02 0.433E+01 0.176E+02 0.431E+02 -.113E+01 -.378E+01 0.522E+01 0.374E-03 0.359E-03 -.237E-03 -.130E+02 0.658E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.747E-01 0.748E+01 0.210E+01 0.175E-03 -.189E-03 -.260E-03 0.578E+02 -.572E+02 -.208E+03 -.637E+02 0.629E+02 0.210E+03 0.589E+01 -.572E+01 -.194E+01 0.353E-03 -.447E-03 -.316E-03 0.388E+02 0.107E+02 -.339E+01 -.454E+02 -.122E+02 -.696E+00 0.665E+01 0.158E+01 0.406E+01 0.281E-03 -.156E-03 -.336E-03 0.578E+02 -.572E+02 -.208E+03 -.637E+02 0.629E+02 0.210E+03 0.589E+01 -.572E+01 -.194E+01 0.353E-03 -.447E-03 -.316E-03 0.388E+02 0.107E+02 -.339E+01 -.454E+02 -.122E+02 -.696E+00 0.665E+01 0.158E+01 0.406E+01 0.281E-03 -.156E-03 -.336E-03 -.672E+01 0.531E+02 -.246E+03 0.738E+01 -.588E+02 0.253E+03 -.676E+00 0.574E+01 -.618E+01 0.121E-02 -.476E-03 -.918E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.212E+01 -.632E+01 0.271E+01 0.387E+01 0.391E-03 0.138E-03 0.422E-04 -.672E+01 0.531E+02 -.246E+03 0.738E+01 -.588E+02 0.253E+03 -.676E+00 0.574E+01 -.618E+01 0.121E-02 -.476E-03 -.918E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.212E+01 -.632E+01 0.271E+01 0.387E+01 0.391E-03 0.138E-03 0.422E-04 ----------------------------------------------------------------------------------------------- 0.576E+00 0.359E+02 0.151E+03 -.163E-12 0.124E-12 0.791E-12 -.519E+00 -.359E+02 -.151E+03 -.654E-01 0.298E-01 0.226E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20547 -0.13024 15.13968 -0.002375 -0.004131 -0.003184 3.39976 4.82005 15.13968 -0.002375 -0.004131 -0.003184 6.93790 9.14104 21.22317 -0.009541 -0.015856 -0.002360 3.33266 4.19075 21.22317 -0.009541 -0.015856 -0.002360 3.23900 8.19448 19.00887 0.012498 0.007689 -0.007985 3.83656 1.51229 12.62899 0.011335 0.001319 -0.038074 6.84424 3.24418 19.00887 0.012498 0.007689 -0.007985 0.23132 6.46258 12.62899 0.011335 0.001319 -0.038074 0.87835 2.45607 18.78803 0.000755 -0.006550 -0.002617 6.34439 7.39920 12.30759 -0.006296 0.010010 0.007419 4.48359 7.40637 18.78803 0.000755 -0.006550 -0.002617 2.73916 2.44890 12.30759 -0.006296 0.010010 0.007419 3.31947 8.74008 20.48103 -0.007102 -0.004022 0.008552 3.92054 0.35536 11.77310 0.008686 -0.016180 -0.004590 6.92470 3.78978 20.48103 -0.007102 -0.004022 0.008552 0.31531 5.30565 11.77310 0.008686 -0.016180 -0.004590 3.11185 9.34366 18.14178 -0.009990 -0.002968 -0.000680 3.59140 0.99357 14.09808 -0.004011 -0.005481 0.035964 6.71709 4.39337 18.14178 -0.009990 -0.002968 -0.000680 -0.01383 5.94387 14.09808 -0.004011 -0.005481 0.035964 2.07530 7.27817 18.94880 -0.004526 0.007529 -0.005533 5.13856 2.27916 12.70464 0.010734 0.004220 0.011800 5.68053 2.32788 18.94880 -0.004526 0.007529 -0.005533 1.53332 7.22946 12.70464 0.010734 0.004220 0.011800 1.13647 0.61494 16.57180 0.009501 -0.008426 0.000558 5.44207 8.78720 14.21076 0.009042 0.003707 0.004168 4.74170 5.56524 16.57180 0.009501 -0.008426 0.000558 1.83684 3.83691 14.21076 0.009042 0.003707 0.004168 1.86004 5.14789 16.64010 0.002565 -0.001382 -0.006321 4.90974 4.60106 13.88524 0.005251 0.004669 -0.001756 5.46528 0.19759 16.64010 0.002565 -0.001382 -0.006321 1.30450 9.55135 13.88524 0.005251 0.004669 -0.001756 0.54095 7.71170 15.88411 0.019002 0.016548 0.014749 6.72005 1.88480 14.64788 -0.015606 -0.011515 -0.003835 4.14618 2.76141 15.88411 0.019002 0.016548 0.014749 3.11482 6.83510 14.64788 -0.015606 -0.011515 -0.003835 1.26270 0.59030 20.65508 -0.008263 -0.026780 0.006539 1.23980 7.88141 21.99232 0.008223 0.009655 -0.006163 4.86794 5.54059 20.65508 -0.008263 -0.026780 0.006539 4.84503 2.93111 21.99232 0.008223 0.009655 -0.006163 1.75642 5.50533 20.76734 -0.004381 -0.011452 -0.017944 1.83330 2.91578 21.98255 -0.013927 0.021532 0.000320 5.36165 0.55503 20.76734 -0.004381 -0.011452 -0.017944 5.43853 7.86607 21.98255 -0.013927 0.021532 0.000320 3.42378 5.12193 23.15109 -0.010346 0.016435 -0.008513 3.29951 3.38406 19.39273 0.004730 0.006338 0.000233 7.02902 0.17163 23.15109 -0.010346 0.016435 -0.008513 6.90474 8.33435 19.39273 0.004730 0.006338 0.000233 0.93715 1.34678 17.18208 -0.000584 0.004551 0.004054 5.77363 8.25505 13.37437 0.009042 -0.014175 -0.004079 4.54239 6.29708 17.18208 -0.000584 0.004551 0.004054 2.16840 3.30475 13.37437 0.009042 -0.014175 -0.004079 1.86003 0.10304 16.98266 -0.003176 0.005494 0.002791 4.75810 9.44125 13.91204 -0.006025 0.003707 -0.001129 5.46526 5.05333 16.98266 -0.003176 0.005494 0.002791 1.15286 4.49096 13.91204 -0.006025 0.003707 -0.001129 1.14695 4.58076 16.29001 0.004507 -0.002211 0.001076 5.76134 5.12777 13.91953 -0.002920 -0.007564 -0.004716 4.75219 9.53105 16.29001 0.004507 -0.002211 0.001076 2.15610 0.17748 13.91953 -0.002920 -0.007564 -0.004716 1.48200 6.05716 16.55697 0.005934 -0.003900 0.004776 5.00882 3.83765 13.24317 0.006769 0.006596 0.003086 5.08724 1.10687 16.55697 0.005934 -0.003900 0.004776 1.40359 8.78794 13.24317 0.006769 0.006596 0.003086 1.43933 7.87266 15.51017 -0.004501 -0.001068 0.002126 6.11780 1.99249 13.80433 0.005604 0.002472 0.009163 5.04457 2.92237 15.51017 -0.004501 -0.001068 0.002126 2.51257 6.94279 13.80433 0.005604 0.002472 0.009163 0.18750 7.02905 15.18019 -0.008083 -0.008777 -0.012658 0.34149 2.36502 14.43893 0.009384 0.007313 -0.000196 3.79274 2.07875 15.18019 -0.008083 -0.008777 -0.012658 3.94673 7.31531 14.43893 0.009384 0.007313 -0.000196 1.10648 1.18223 19.85639 0.001019 0.010718 -0.005232 1.20432 6.94566 21.65683 -0.005382 -0.003047 -0.003452 4.71171 6.13253 19.85639 0.001019 0.010718 -0.005232 4.80955 1.99537 21.65683 -0.005382 -0.003047 -0.003452 2.08275 0.06010 20.45726 0.002740 0.003461 0.000209 2.08206 8.19733 21.55748 -0.011590 -0.000381 0.009189 5.68798 5.01040 20.45726 0.002740 0.003461 0.000209 5.68730 3.24704 21.55748 -0.011590 -0.000381 0.009189 0.94781 4.95899 20.54688 0.006709 0.010114 0.003559 0.98424 3.21511 21.56094 0.010680 0.001770 0.002192 4.55304 0.00869 20.54688 0.006709 0.010114 0.003559 4.58947 8.16540 21.56094 0.010680 0.001770 0.002192 1.92441 6.10045 19.95388 -0.007734 -0.002161 0.007139 1.83868 1.96574 21.70042 0.002895 -0.011308 -0.008097 5.52965 1.15016 19.95388 -0.007734 -0.002161 0.007139 5.44391 6.91604 21.70042 0.002895 -0.011308 -0.008097 2.73598 5.76499 23.39572 0.002672 0.001848 -0.005302 2.47891 3.18002 18.88584 -0.008995 0.000637 0.002377 6.34121 0.81470 23.39572 0.002672 0.001848 -0.005302 6.08414 8.13031 18.88584 -0.008995 0.000637 0.002377 -0.12759 -0.47555 23.87486 -0.015876 -0.000880 0.009059 0.48068 7.99005 18.90476 0.000952 0.001883 0.003317 3.47765 4.47475 23.87486 -0.015876 -0.000880 0.009059 4.08592 3.03976 18.90476 0.000952 0.001883 0.003317 ----------------------------------------------------------------------------------- total drift: -0.008133 -0.000085 -0.003429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7889415601 eV energy without entropy= -504.7889415597 energy(sigma->0) = -504.78894156 d Force = 0.6684943E-04[-0.106E-04, 0.144E-03] d Energy = 0.6395454E-04 0.289E-05 d Force =-0.3086131E+01[-0.309E+01,-0.309E+01] d Ewald =-0.3086131E+01-0.965E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8547388E-05 (-0.6564310E-02) number of electron 320.0000005 magnetization augmentation part 24.2925646 magnetization free energy = -0.499471952969E+03 energy without entropy= -0.499471952969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1211479E-03 (-0.1372950E-03) number of electron 320.0000005 magnetization augmentation part 24.2926259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 1.0041 free energy = -0.499472074117E+03 energy without entropy= -0.499472074117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6027149E-05 (-0.2988298E-05) number of electron 320.0000005 magnetization augmentation part 24.2926259 magnetization free energy = -0.499472068090E+03 energy without entropy= -0.499472068090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6498 2 -41.6498 3 -44.6183 4 -44.6183 5-100.0810 6 -96.0303 7-100.0810 8 -96.0303 9 -79.8459 10 -75.6962 11 -79.8459 12 -75.6962 13 -80.1814 14 -75.2932 15 -80.1814 16 -75.2932 17 -79.4135 18 -76.1813 19 -79.4135 20 -76.1813 21 -79.7671 22 -75.9384 23 -79.7671 24 -75.9384 25 -78.5596 26 -77.0984 27 -78.5596 28 -77.0984 29 -78.4394 30 -76.6515 31 -78.4394 32 -76.6515 33 -77.5633 34 -77.3010 35 -77.5633 36 -77.3010 37 -80.7547 38 -80.7350 39 -80.7547 40 -80.7350 41 -80.7098 42 -80.5619 43 -80.7098 44 -80.5619 45 -81.6559 46 -79.9015 47 -81.6559 48 -79.9015 49 -42.4958 50 -39.3801 51 -42.4958 52 -39.3801 53 -42.3309 54 -40.5285 55 -42.3309 56 -40.5285 57 -42.3017 58 -39.8442 59 -42.3017 60 -39.8442 61 -41.9032 62 -39.7637 63 -41.9032 64 -39.7637 65 -41.3860 66 -39.7036 67 -41.3860 68 -39.7036 69 -40.0423 70 -41.0259 71 -40.0423 72 -41.0259 73 -43.7506 74 -44.1782 75 -43.7506 76 -44.1782 77 -44.1200 78 -44.1224 79 -44.1200 80 -44.1224 81 -44.0354 82 -44.0915 83 -44.0354 84 -44.0915 85 -43.4566 86 -44.0375 87 -43.4566 88 -44.0375 89 -45.5106 90 -43.2927 91 -45.5106 92 -43.2927 93 -45.4780 94 -43.2449 95 -45.4780 96 -43.2449 E-fermi : -1.7116 XC(G=0): -4.2432 alpha+bet : -3.1374 Fermi energy: -1.7115976965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5297 2.00000 2 -28.5117 2.00000 3 -26.3586 2.00000 4 -26.3494 2.00000 5 -25.7218 2.00000 6 -25.6258 2.00000 7 -25.5249 2.00000 8 -25.4430 2.00000 9 -25.4163 2.00000 10 -25.1862 2.00000 11 -25.0648 2.00000 12 -25.0176 2.00000 13 -24.6227 2.00000 14 -24.6155 2.00000 15 -24.4465 2.00000 16 -24.4244 2.00000 17 -24.3878 2.00000 18 -24.3688 2.00000 19 -24.3301 2.00000 20 -24.3167 2.00000 21 -24.1479 2.00000 22 -24.0443 2.00000 23 -23.3241 2.00000 24 -23.2993 2.00000 25 -23.1637 2.00000 26 -23.1614 2.00000 27 -22.1865 2.00000 28 -22.1864 2.00000 29 -21.8365 2.00000 30 -21.8284 2.00000 31 -21.6328 2.00000 32 -21.5498 2.00000 33 -21.3099 2.00000 34 -21.1993 2.00000 35 -20.3782 2.00000 36 -20.3144 2.00000 37 -20.2905 2.00000 38 -20.2613 2.00000 39 -20.1145 2.00000 40 -20.0402 2.00000 41 -14.8418 2.00000 42 -14.4458 2.00000 43 -14.2197 2.00000 44 -14.1968 2.00000 45 -13.8609 2.00000 46 -13.7341 2.00000 47 -13.4693 2.00000 48 -13.1346 2.00000 49 -12.9594 2.00000 50 -12.8394 2.00000 51 -12.8290 2.00000 52 -12.8109 2.00000 53 -12.6003 2.00000 54 -12.5682 2.00000 55 -12.0648 2.00000 56 -11.8590 2.00000 57 -11.7761 2.00000 58 -11.6403 2.00000 59 -11.5861 2.00000 60 -11.3373 2.00000 61 -11.3072 2.00000 62 -11.2251 2.00000 63 -11.0375 2.00000 64 -10.8662 2.00000 65 -10.8205 2.00000 66 -10.7237 2.00000 67 -10.7055 2.00000 68 -10.6946 2.00000 69 -10.5905 2.00000 70 -10.4746 2.00000 71 -10.4021 2.00000 72 -10.2361 2.00000 73 -10.1670 2.00000 74 -10.0595 2.00000 75 -10.0337 2.00000 76 -10.0228 2.00000 77 -9.9854 2.00000 78 -9.7817 2.00000 79 -9.7617 2.00000 80 -9.7510 2.00000 81 -9.7390 2.00000 82 -9.6189 2.00000 83 -9.6069 2.00000 84 -9.4938 2.00000 85 -9.1784 2.00000 86 -8.8830 2.00000 87 -8.7276 2.00000 88 -8.6905 2.00000 89 -8.5091 2.00000 90 -8.4914 2.00000 91 -8.4852 2.00000 92 -8.3616 2.00000 93 -8.3556 2.00000 94 -8.3194 2.00000 95 -8.2155 2.00000 96 -8.1669 2.00000 97 -8.0948 2.00000 98 -8.0915 2.00000 99 -7.9745 2.00000 100 -7.9697 2.00000 101 -7.9067 2.00000 102 -7.9021 2.00000 103 -7.8961 2.00000 104 -7.8441 2.00000 105 -7.8190 2.00000 106 -7.8176 2.00000 107 -7.7522 2.00000 108 -7.7415 2.00000 109 -7.7239 2.00000 110 -7.5204 2.00000 111 -7.5204 2.00000 112 -7.4857 2.00000 113 -7.4508 2.00000 114 -7.3228 2.00000 115 -7.1448 2.00000 116 -6.9462 2.00000 117 -6.8045 2.00000 118 -6.7806 2.00000 119 -6.7659 2.00000 120 -6.7254 2.00000 121 -6.7124 2.00000 122 -6.6800 2.00000 123 -6.4971 2.00000 124 -6.4925 2.00000 125 -6.3394 2.00000 126 -6.3277 2.00000 127 -6.2345 2.00000 128 -6.2308 2.00000 129 -6.1830 2.00000 130 -6.0580 2.00000 131 -6.0416 2.00000 132 -5.9804 2.00000 133 -5.3930 2.00000 134 -5.3313 2.00000 135 -5.3306 2.00000 136 -5.2173 2.00000 137 -5.0499 2.00000 138 -4.9880 2.00000 139 -4.8580 2.00000 140 -4.7722 2.00000 141 -4.5181 2.00000 142 -4.4903 2.00000 143 -4.4359 2.00000 144 -4.2930 2.00000 145 -4.2749 2.00000 146 -4.1622 2.00000 147 -3.9314 2.00000 148 -3.9093 2.00000 149 -3.8075 2.00000 150 -3.8045 2.00000 151 -3.7019 2.00000 152 -3.6826 2.00000 153 -3.5656 2.00000 154 -3.4331 2.00000 155 -2.4681 2.00000 156 -2.4062 2.00000 157 -2.2478 2.00000 158 -2.1460 2.00000 159 -1.9448 2.00000 160 -1.9192 2.00000 161 -1.5073 0.00000 162 -0.2889 0.00000 163 -0.0018 0.00000 164 0.3632 0.00000 165 1.0325 0.00000 166 1.2504 0.00000 167 1.5165 0.00000 168 1.8417 0.00000 169 1.9631 0.00000 170 1.9782 0.00000 171 1.9906 0.00000 172 2.2409 0.00000 173 2.4568 0.00000 174 2.4974 0.00000 175 2.6853 0.00000 176 2.7729 0.00000 177 2.8695 0.00000 178 2.9451 0.00000 179 2.9872 0.00000 180 3.0076 0.00000 181 3.0162 0.00000 182 3.1609 0.00000 183 3.2012 0.00000 184 3.2855 0.00000 185 3.3858 0.00000 186 3.4723 0.00000 187 3.5397 0.00000 188 3.7293 0.00000 189 3.7495 0.00000 190 3.7926 0.00000 191 3.8021 0.00000 192 3.9423 0.00000 193 4.1156 0.00000 194 4.1292 0.00000 195 4.1520 0.00000 196 4.2047 0.00000 197 4.2721 0.00000 198 4.4586 0.00000 199 4.4929 0.00000 200 4.6128 0.00000 201 4.7125 0.00000 202 4.9544 0.00000 203 4.9788 0.00000 204 5.0334 0.00000 205 5.1645 0.00000 206 5.2334 0.00000 207 5.2623 0.00000 208 5.2880 0.00000 209 5.3163 0.00000 210 5.3486 0.00000 211 5.4614 0.00000 212 5.5002 0.00000 213 5.5473 0.00000 214 5.5795 0.00000 215 5.6379 0.00000 216 5.6427 0.00000 217 5.7374 0.00000 218 5.7871 0.00000 219 5.8074 0.00000 220 5.8642 0.00000 221 5.8872 0.00000 222 5.9587 0.00000 223 5.9628 0.00000 224 6.0622 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5231 2.00000 2 -28.5141 2.00000 3 -26.3559 2.00000 4 -26.3513 2.00000 5 -25.7032 2.00000 6 -25.6574 2.00000 7 -25.5010 2.00000 8 -25.4618 2.00000 9 -25.3697 2.00000 10 -25.2554 2.00000 11 -25.0576 2.00000 12 -25.0350 2.00000 13 -24.6771 2.00000 14 -24.6650 2.00000 15 -24.4404 2.00000 16 -24.4360 2.00000 17 -24.4291 2.00000 18 -24.4218 2.00000 19 -24.2171 2.00000 20 -24.1859 2.00000 21 -24.1249 2.00000 22 -24.0480 2.00000 23 -23.3192 2.00000 24 -23.3067 2.00000 25 -23.1631 2.00000 26 -23.1619 2.00000 27 -22.1836 2.00000 28 -22.1833 2.00000 29 -21.8648 2.00000 30 -21.8638 2.00000 31 -21.5876 2.00000 32 -21.5458 2.00000 33 -21.2740 2.00000 34 -21.2218 2.00000 35 -20.3598 2.00000 36 -20.3221 2.00000 37 -20.2945 2.00000 38 -20.2855 2.00000 39 -20.0901 2.00000 40 -20.0530 2.00000 41 -14.8145 2.00000 42 -14.6379 2.00000 43 -14.2143 2.00000 44 -14.2023 2.00000 45 -13.8648 2.00000 46 -13.7863 2.00000 47 -13.3265 2.00000 48 -13.2631 2.00000 49 -13.0832 2.00000 50 -13.0265 2.00000 51 -12.7788 2.00000 52 -12.7519 2.00000 53 -12.5712 2.00000 54 -12.5066 2.00000 55 -11.9812 2.00000 56 -11.9326 2.00000 57 -11.6028 2.00000 58 -11.5286 2.00000 59 -11.4909 2.00000 60 -11.2862 2.00000 61 -11.2591 2.00000 62 -11.2343 2.00000 63 -10.9847 2.00000 64 -10.8782 2.00000 65 -10.8217 2.00000 66 -10.7758 2.00000 67 -10.7411 2.00000 68 -10.6469 2.00000 69 -10.5749 2.00000 70 -10.4846 2.00000 71 -10.2913 2.00000 72 -10.2190 2.00000 73 -10.1091 2.00000 74 -10.0762 2.00000 75 -10.0372 2.00000 76 -10.0026 2.00000 77 -9.9748 2.00000 78 -9.9708 2.00000 79 -9.7757 2.00000 80 -9.7592 2.00000 81 -9.6951 2.00000 82 -9.5875 2.00000 83 -9.5629 2.00000 84 -9.4635 2.00000 85 -9.1311 2.00000 86 -8.8884 2.00000 87 -8.8134 2.00000 88 -8.7119 2.00000 89 -8.5764 2.00000 90 -8.5502 2.00000 91 -8.3957 2.00000 92 -8.3659 2.00000 93 -8.3205 2.00000 94 -8.2873 2.00000 95 -8.2100 2.00000 96 -8.1332 2.00000 97 -8.1028 2.00000 98 -8.0955 2.00000 99 -8.0584 2.00000 100 -8.0333 2.00000 101 -8.0114 2.00000 102 -7.9729 2.00000 103 -7.9362 2.00000 104 -7.8304 2.00000 105 -7.8140 2.00000 106 -7.7611 2.00000 107 -7.7465 2.00000 108 -7.7031 2.00000 109 -7.6545 2.00000 110 -7.5426 2.00000 111 -7.4985 2.00000 112 -7.4964 2.00000 113 -7.4596 2.00000 114 -7.4486 2.00000 115 -7.0797 2.00000 116 -7.0352 2.00000 117 -6.8304 2.00000 118 -6.8190 2.00000 119 -6.7350 2.00000 120 -6.7167 2.00000 121 -6.6902 2.00000 122 -6.6447 2.00000 123 -6.4235 2.00000 124 -6.4120 2.00000 125 -6.3475 2.00000 126 -6.3341 2.00000 127 -6.2903 2.00000 128 -6.2056 2.00000 129 -6.1812 2.00000 130 -6.1674 2.00000 131 -6.0949 2.00000 132 -6.0712 2.00000 133 -5.4039 2.00000 134 -5.3738 2.00000 135 -5.3129 2.00000 136 -5.2282 2.00000 137 -5.0249 2.00000 138 -4.9891 2.00000 139 -4.8410 2.00000 140 -4.8058 2.00000 141 -4.5094 2.00000 142 -4.5078 2.00000 143 -4.3760 2.00000 144 -4.3193 2.00000 145 -4.2805 2.00000 146 -4.2376 2.00000 147 -3.9459 2.00000 148 -3.9384 2.00000 149 -3.7875 2.00000 150 -3.7729 2.00000 151 -3.7042 2.00000 152 -3.7035 2.00000 153 -3.5222 2.00000 154 -3.4563 2.00000 155 -2.4391 2.00000 156 -2.4098 2.00000 157 -2.2189 2.00000 158 -2.1685 2.00000 159 -1.9454 2.00000 160 -1.9333 2.00000 161 -1.1596 0.00000 162 -0.4477 0.00000 163 0.3442 0.00000 164 0.4569 0.00000 165 0.7445 0.00000 166 1.1747 0.00000 167 1.4982 0.00000 168 1.6381 0.00000 169 1.8072 0.00000 170 1.8592 0.00000 171 2.1858 0.00000 172 2.3499 0.00000 173 2.4669 0.00000 174 2.4800 0.00000 175 2.5891 0.00000 176 2.7314 0.00000 177 2.7787 0.00000 178 2.9110 0.00000 179 3.0791 0.00000 180 3.0837 0.00000 181 3.1266 0.00000 182 3.1614 0.00000 183 3.3000 0.00000 184 3.3753 0.00000 185 3.3806 0.00000 186 3.4705 0.00000 187 3.5285 0.00000 188 3.6785 0.00000 189 3.7795 0.00000 190 3.8218 0.00000 191 3.8921 0.00000 192 4.0392 0.00000 193 4.1925 0.00000 194 4.2270 0.00000 195 4.2868 0.00000 196 4.3667 0.00000 197 4.4380 0.00000 198 4.5167 0.00000 199 4.6064 0.00000 200 4.6375 0.00000 201 4.7968 0.00000 202 4.8094 0.00000 203 4.8743 0.00000 204 4.9855 0.00000 205 5.0206 0.00000 206 5.1111 0.00000 207 5.1213 0.00000 208 5.2168 0.00000 209 5.2837 0.00000 210 5.4002 0.00000 211 5.4218 0.00000 212 5.4801 0.00000 213 5.5336 0.00000 214 5.5546 0.00000 215 5.6355 0.00000 216 5.6409 0.00000 217 5.7451 0.00000 218 5.7867 0.00000 219 5.7997 0.00000 220 5.8387 0.00000 221 5.9039 0.00000 222 5.9309 0.00000 223 6.0183 0.00000 224 6.0295 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5208 2.00000 2 -28.5208 2.00000 3 -26.3539 2.00000 4 -26.3539 2.00000 5 -25.6685 2.00000 6 -25.6685 2.00000 7 -25.5408 2.00000 8 -25.5408 2.00000 9 -25.2190 2.00000 10 -25.2190 2.00000 11 -25.0774 2.00000 12 -25.0774 2.00000 13 -24.6175 2.00000 14 -24.6175 2.00000 15 -24.4355 2.00000 16 -24.4355 2.00000 17 -24.3777 2.00000 18 -24.3777 2.00000 19 -24.3242 2.00000 20 -24.3242 2.00000 21 -24.0916 2.00000 22 -24.0916 2.00000 23 -23.3122 2.00000 24 -23.3122 2.00000 25 -23.1627 2.00000 26 -23.1627 2.00000 27 -22.1865 2.00000 28 -22.1865 2.00000 29 -21.8338 2.00000 30 -21.8338 2.00000 31 -21.5892 2.00000 32 -21.5892 2.00000 33 -21.2589 2.00000 34 -21.2589 2.00000 35 -20.3421 2.00000 36 -20.3421 2.00000 37 -20.2750 2.00000 38 -20.2750 2.00000 39 -20.0786 2.00000 40 -20.0786 2.00000 41 -14.6961 2.00000 42 -14.6961 2.00000 43 -14.2085 2.00000 44 -14.2085 2.00000 45 -13.6254 2.00000 46 -13.6254 2.00000 47 -13.4360 2.00000 48 -13.4360 2.00000 49 -12.9072 2.00000 50 -12.9072 2.00000 51 -12.8136 2.00000 52 -12.8136 2.00000 53 -12.6259 2.00000 54 -12.6259 2.00000 55 -11.9126 2.00000 56 -11.9126 2.00000 57 -11.6512 2.00000 58 -11.6512 2.00000 59 -11.4882 2.00000 60 -11.4882 2.00000 61 -11.2903 2.00000 62 -11.2903 2.00000 63 -10.9250 2.00000 64 -10.9250 2.00000 65 -10.7805 2.00000 66 -10.7805 2.00000 67 -10.7534 2.00000 68 -10.7534 2.00000 69 -10.5716 2.00000 70 -10.5716 2.00000 71 -10.2931 2.00000 72 -10.2931 2.00000 73 -10.0878 2.00000 74 -10.0878 2.00000 75 -10.0297 2.00000 76 -10.0297 2.00000 77 -9.8354 2.00000 78 -9.8354 2.00000 79 -9.7362 2.00000 80 -9.7362 2.00000 81 -9.7076 2.00000 82 -9.7076 2.00000 83 -9.5797 2.00000 84 -9.5797 2.00000 85 -8.9995 2.00000 86 -8.9995 2.00000 87 -8.7049 2.00000 88 -8.7049 2.00000 89 -8.5151 2.00000 90 -8.5151 2.00000 91 -8.4514 2.00000 92 -8.4514 2.00000 93 -8.3294 2.00000 94 -8.3294 2.00000 95 -8.1567 2.00000 96 -8.1567 2.00000 97 -8.0971 2.00000 98 -8.0971 2.00000 99 -8.0165 2.00000 100 -8.0165 2.00000 101 -7.9532 2.00000 102 -7.9532 2.00000 103 -7.8484 2.00000 104 -7.8484 2.00000 105 -7.7604 2.00000 106 -7.7604 2.00000 107 -7.7319 2.00000 108 -7.7319 2.00000 109 -7.5725 2.00000 110 -7.5725 2.00000 111 -7.4801 2.00000 112 -7.4801 2.00000 113 -7.4564 2.00000 114 -7.4564 2.00000 115 -7.0941 2.00000 116 -7.0941 2.00000 117 -6.8792 2.00000 118 -6.8792 2.00000 119 -6.7110 2.00000 120 -6.7110 2.00000 121 -6.6788 2.00000 122 -6.6788 2.00000 123 -6.4478 2.00000 124 -6.4478 2.00000 125 -6.3100 2.00000 126 -6.3100 2.00000 127 -6.2110 2.00000 128 -6.2110 2.00000 129 -6.1594 2.00000 130 -6.1594 2.00000 131 -6.0172 2.00000 132 -6.0172 2.00000 133 -5.3405 2.00000 134 -5.3405 2.00000 135 -5.2661 2.00000 136 -5.2661 2.00000 137 -5.0324 2.00000 138 -5.0324 2.00000 139 -4.8082 2.00000 140 -4.8082 2.00000 141 -4.4933 2.00000 142 -4.4933 2.00000 143 -4.3387 2.00000 144 -4.3387 2.00000 145 -4.2683 2.00000 146 -4.2683 2.00000 147 -3.9358 2.00000 148 -3.9358 2.00000 149 -3.7730 2.00000 150 -3.7730 2.00000 151 -3.7236 2.00000 152 -3.7236 2.00000 153 -3.4921 2.00000 154 -3.4921 2.00000 155 -2.4289 2.00000 156 -2.4289 2.00000 157 -2.1967 2.00000 158 -2.1967 2.00000 159 -1.9376 2.00000 160 -1.9376 2.00000 161 -1.0836 0.00000 162 -1.0836 0.00000 163 0.4086 0.00000 164 0.4086 0.00000 165 1.2310 0.00000 166 1.2310 0.00000 167 1.5757 0.00000 168 1.5757 0.00000 169 1.9023 0.00000 170 1.9023 0.00000 171 2.1663 0.00000 172 2.1663 0.00000 173 2.4818 0.00000 174 2.4818 0.00000 175 2.6491 0.00000 176 2.6491 0.00000 177 2.9049 0.00000 178 2.9049 0.00000 179 3.0085 0.00000 180 3.0085 0.00000 181 3.1077 0.00000 182 3.1077 0.00000 183 3.2299 0.00000 184 3.2299 0.00000 185 3.4280 0.00000 186 3.4280 0.00000 187 3.5873 0.00000 188 3.5873 0.00000 189 3.7185 0.00000 190 3.7185 0.00000 191 3.9252 0.00000 192 3.9252 0.00000 193 4.2768 0.00000 194 4.2768 0.00000 195 4.3852 0.00000 196 4.3852 0.00000 197 4.4904 0.00000 198 4.4904 0.00000 199 4.6086 0.00000 200 4.6086 0.00000 201 4.7767 0.00000 202 4.7767 0.00000 203 4.9404 0.00000 204 4.9404 0.00000 205 4.9967 0.00000 206 4.9967 0.00000 207 5.1934 0.00000 208 5.1934 0.00000 209 5.2215 0.00000 210 5.2215 0.00000 211 5.4453 0.00000 212 5.4453 0.00000 213 5.5296 0.00000 214 5.5296 0.00000 215 5.6149 0.00000 216 5.6149 0.00000 217 5.6998 0.00000 218 5.6998 0.00000 219 5.8301 0.00000 220 5.8301 0.00000 221 5.9126 0.00000 222 5.9126 0.00000 223 5.9715 0.00000 224 5.9715 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5187 2.00000 2 -28.5184 2.00000 3 -26.3546 2.00000 4 -26.3524 2.00000 5 -25.6628 2.00000 6 -25.6490 2.00000 7 -25.5648 2.00000 8 -25.5562 2.00000 9 -25.2162 2.00000 10 -25.1966 2.00000 11 -25.0984 2.00000 12 -25.0917 2.00000 13 -24.6825 2.00000 14 -24.6784 2.00000 15 -24.4353 2.00000 16 -24.4348 2.00000 17 -24.4319 2.00000 18 -24.4202 2.00000 19 -24.2041 2.00000 20 -24.2029 2.00000 21 -24.0821 2.00000 22 -24.0787 2.00000 23 -23.3199 2.00000 24 -23.3055 2.00000 25 -23.1641 2.00000 26 -23.1618 2.00000 27 -22.1855 2.00000 28 -22.1815 2.00000 29 -21.8726 2.00000 30 -21.8613 2.00000 31 -21.5759 2.00000 32 -21.5443 2.00000 33 -21.2791 2.00000 34 -21.2245 2.00000 35 -20.3606 2.00000 36 -20.3246 2.00000 37 -20.2890 2.00000 38 -20.2874 2.00000 39 -20.0975 2.00000 40 -20.0457 2.00000 41 -14.7673 2.00000 42 -14.7208 2.00000 43 -14.2168 2.00000 44 -14.2000 2.00000 45 -13.7395 2.00000 46 -13.7225 2.00000 47 -13.4107 2.00000 48 -13.3595 2.00000 49 -13.0841 2.00000 50 -13.0437 2.00000 51 -12.8093 2.00000 52 -12.7426 2.00000 53 -12.5482 2.00000 54 -12.5443 2.00000 55 -11.8661 2.00000 56 -11.7776 2.00000 57 -11.6888 2.00000 58 -11.6574 2.00000 59 -11.4521 2.00000 60 -11.3253 2.00000 61 -11.3031 2.00000 62 -11.1445 2.00000 63 -10.9796 2.00000 64 -10.8918 2.00000 65 -10.8142 2.00000 66 -10.8096 2.00000 67 -10.7568 2.00000 68 -10.6662 2.00000 69 -10.6045 2.00000 70 -10.4424 2.00000 71 -10.2433 2.00000 72 -10.2193 2.00000 73 -10.0822 2.00000 74 -10.0801 2.00000 75 -10.0357 2.00000 76 -9.9964 2.00000 77 -9.9859 2.00000 78 -9.9414 2.00000 79 -9.7411 2.00000 80 -9.6895 2.00000 81 -9.6882 2.00000 82 -9.6812 2.00000 83 -9.5537 2.00000 84 -9.5371 2.00000 85 -9.0811 2.00000 86 -9.0283 2.00000 87 -8.7546 2.00000 88 -8.7423 2.00000 89 -8.6214 2.00000 90 -8.5609 2.00000 91 -8.3968 2.00000 92 -8.3732 2.00000 93 -8.2926 2.00000 94 -8.2867 2.00000 95 -8.1726 2.00000 96 -8.1718 2.00000 97 -8.1069 2.00000 98 -8.1020 2.00000 99 -8.0578 2.00000 100 -8.0503 2.00000 101 -7.9862 2.00000 102 -7.9728 2.00000 103 -7.8834 2.00000 104 -7.8514 2.00000 105 -7.7753 2.00000 106 -7.7543 2.00000 107 -7.6679 2.00000 108 -7.6592 2.00000 109 -7.5907 2.00000 110 -7.5615 2.00000 111 -7.5591 2.00000 112 -7.4726 2.00000 113 -7.4543 2.00000 114 -7.4123 2.00000 115 -7.1820 2.00000 116 -7.0346 2.00000 117 -6.9874 2.00000 118 -6.7645 2.00000 119 -6.7371 2.00000 120 -6.7236 2.00000 121 -6.6744 2.00000 122 -6.6475 2.00000 123 -6.4702 2.00000 124 -6.3843 2.00000 125 -6.3548 2.00000 126 -6.2870 2.00000 127 -6.2692 2.00000 128 -6.2261 2.00000 129 -6.1830 2.00000 130 -6.1727 2.00000 131 -6.0839 2.00000 132 -6.0735 2.00000 133 -5.4319 2.00000 134 -5.3487 2.00000 135 -5.3008 2.00000 136 -5.2055 2.00000 137 -5.0300 2.00000 138 -4.9676 2.00000 139 -4.8518 2.00000 140 -4.8388 2.00000 141 -4.5434 2.00000 142 -4.4335 2.00000 143 -4.3995 2.00000 144 -4.3379 2.00000 145 -4.2607 2.00000 146 -4.2409 2.00000 147 -3.9461 2.00000 148 -3.9317 2.00000 149 -3.8267 2.00000 150 -3.7457 2.00000 151 -3.7169 2.00000 152 -3.7137 2.00000 153 -3.5037 2.00000 154 -3.4542 2.00000 155 -2.4494 2.00000 156 -2.4089 2.00000 157 -2.2265 2.00000 158 -2.1552 2.00000 159 -1.9456 2.00000 160 -1.9289 2.00000 161 -0.8890 0.00000 162 -0.7475 0.00000 163 0.2230 0.00000 164 0.3170 0.00000 165 0.9350 0.00000 166 1.0794 0.00000 167 1.5358 0.00000 168 1.6927 0.00000 169 2.0543 0.00000 170 2.0969 0.00000 171 2.1595 0.00000 172 2.2972 0.00000 173 2.4739 0.00000 174 2.5563 0.00000 175 2.6562 0.00000 176 2.6737 0.00000 177 2.8291 0.00000 178 2.9208 0.00000 179 2.9977 0.00000 180 3.1209 0.00000 181 3.1370 0.00000 182 3.1660 0.00000 183 3.2440 0.00000 184 3.2637 0.00000 185 3.3371 0.00000 186 3.4373 0.00000 187 3.5788 0.00000 188 3.6101 0.00000 189 3.6990 0.00000 190 3.7113 0.00000 191 3.8922 0.00000 192 3.9118 0.00000 193 4.1607 0.00000 194 4.1617 0.00000 195 4.3208 0.00000 196 4.3970 0.00000 197 4.4865 0.00000 198 4.4986 0.00000 199 4.6594 0.00000 200 4.6892 0.00000 201 4.7950 0.00000 202 4.8304 0.00000 203 4.8497 0.00000 204 4.9696 0.00000 205 5.0000 0.00000 206 5.0061 0.00000 207 5.0575 0.00000 208 5.1885 0.00000 209 5.2522 0.00000 210 5.3432 0.00000 211 5.4097 0.00000 212 5.4831 0.00000 213 5.5881 0.00000 214 5.6021 0.00000 215 5.6464 0.00000 216 5.6569 0.00000 217 5.6902 0.00000 218 5.7200 0.00000 219 5.7666 0.00000 220 5.8391 0.00000 221 5.8755 0.00000 222 5.8800 0.00000 223 5.9414 0.00000 224 6.0080 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289040 Edisp (eV): -5.31718 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78852.16171 79264.89815-85772.11194 -392.96787 385.45675 322.81109 Hartree 83636.81280 83976.59346-78013.64170 -200.38220 187.50822 187.27289 E(xc) -1470.77381 -1470.11270 -1473.76028 -0.94318 1.03773 0.87044 Local ************************159421.73248 556.53930 -533.46829 -482.99106 n-local -843.03962 -835.52767 -856.94634 -2.89626 0.75871 1.09882 augment 207.34018 208.71873 219.90834 2.35283 -2.56421 -1.66010 Kinetic 6071.54699 6077.88312 6264.92209 38.65819 -38.33383 -28.39105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73344 -6.49260 -5.86019 0.08601 -0.10907 -0.01272 ------------------------------------------------------------------------------------- Total 3.13775 0.96990 -3.01889 0.44683 0.28601 -1.00170 in kB 2.70851 0.83722 -2.60591 0.38570 0.24688 -0.86467 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.338E+01 0.145E+01 0.145E+03 -.275E+01 -.950E+00 -.147E+03 -.631E+00 -.527E+00 0.149E+01 0.654E-04 -.124E-03 0.459E-03 0.338E+01 0.145E+01 0.145E+03 -.275E+01 -.950E+00 -.147E+03 -.631E+00 -.527E+00 0.149E+01 0.654E-04 -.124E-03 0.459E-03 -.245E+00 0.597E+00 -.280E+03 0.129E-01 -.122E+01 0.279E+03 0.228E+00 0.616E+00 0.107E+01 0.469E-04 -.287E-03 0.329E-03 -.245E+00 0.597E+00 -.280E+03 0.129E-01 -.122E+01 0.279E+03 0.228E+00 0.616E+00 0.107E+01 0.469E-04 -.287E-03 0.329E-03 -.857E+01 -.618E+01 -.290E+03 0.730E+01 0.773E+01 0.284E+03 0.127E+01 -.155E+01 0.590E+01 0.156E-02 0.920E-03 0.671E-03 0.513E+01 0.264E+01 0.992E+03 -.635E+01 -.554E+01 -.999E+03 0.123E+01 0.288E+01 0.612E+01 -.573E-02 0.266E-02 -.251E-02 -.857E+01 -.618E+01 -.290E+03 0.730E+01 0.773E+01 0.284E+03 0.127E+01 -.155E+01 0.590E+01 0.156E-02 0.920E-03 0.671E-03 0.513E+01 0.264E+01 0.992E+03 -.635E+01 -.554E+01 -.999E+03 0.123E+01 0.288E+01 0.612E+01 -.573E-02 0.266E-02 -.251E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.220E-02 0.645E-02 0.795E-03 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.119E-01 0.512E-02 -.648E-03 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.169E+03 -.358E+02 0.218E+02 0.988E+01 0.220E-02 0.645E-02 0.795E-03 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.119E-01 0.512E-02 -.648E-03 -.141E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.178E+01 -.108E+02 -.305E+02 0.453E-02 0.572E-02 -.295E-02 -.145E+02 0.234E+03 0.125E+04 0.175E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.161E-01 0.606E-02 -.529E-02 -.141E+02 -.882E+02 -.861E+03 0.159E+02 0.990E+02 0.892E+03 -.178E+01 -.108E+02 -.305E+02 0.453E-02 0.572E-02 -.295E-02 -.145E+02 0.234E+03 0.125E+04 0.175E+02 -.276E+03 -.129E+04 -.297E+01 0.421E+02 0.331E+02 -.161E-01 0.606E-02 -.529E-02 0.589E+01 -.204E+03 0.322E+02 -.783E+01 0.245E+03 -.627E+02 0.193E+01 -.410E+02 0.306E+02 0.138E-02 -.731E-03 -.303E-02 0.612E+02 0.988E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.294E+02 -.818E-02 0.260E-02 -.974E-02 0.589E+01 -.204E+03 0.322E+02 -.783E+01 0.245E+03 -.627E+02 0.193E+01 -.410E+02 0.306E+02 0.138E-02 -.731E-03 -.303E-02 0.612E+02 0.988E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.133E+02 -.294E+02 -.818E-02 0.260E-02 -.974E-02 0.175E+03 0.144E+03 -.234E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.822E+01 0.548E-02 -.232E-02 0.572E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.726E+01 -.870E-02 0.248E-02 -.585E-02 0.175E+03 0.144E+03 -.234E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.822E+01 0.548E-02 -.232E-02 0.572E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.726E+01 -.870E-02 0.248E-02 -.585E-02 -.641E+01 -.163E+02 0.197E+03 -.810E+01 0.105E+02 -.232E+03 0.145E+02 0.587E+01 0.351E+02 -.488E-02 -.139E-02 0.189E-02 0.170E+02 0.304E+02 0.596E+03 -.804E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.265E+02 -.657E-02 -.140E-02 -.275E-02 -.641E+01 -.163E+02 0.197E+03 -.810E+01 0.105E+02 -.232E+03 0.145E+02 0.587E+01 0.351E+02 -.488E-02 -.139E-02 0.189E-02 0.170E+02 0.304E+02 0.596E+03 -.804E+01 -.418E+02 -.570E+03 -.893E+01 0.114E+02 -.265E+02 -.657E-02 -.140E-02 -.275E-02 -.366E+02 0.400E+02 0.934E+02 0.722E+02 -.501E+02 -.735E+02 -.356E+02 0.100E+02 -.198E+02 -.167E-01 0.921E-02 0.245E-03 0.448E+02 -.548E+02 0.734E+03 -.677E+02 0.621E+02 -.723E+03 0.229E+02 -.724E+01 -.115E+02 -.996E-02 -.284E-02 0.967E-02 -.366E+02 0.400E+02 0.934E+02 0.722E+02 -.501E+02 -.735E+02 -.356E+02 0.100E+02 -.198E+02 -.167E-01 0.921E-02 0.245E-03 0.448E+02 -.548E+02 0.734E+03 -.677E+02 0.621E+02 -.723E+03 0.229E+02 -.724E+01 -.115E+02 -.996E-02 -.284E-02 0.967E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.208E+02 -.947E+01 -.308E+02 -.964E-02 -.711E-02 0.687E-02 -.575E+02 -.957E+01 0.519E+03 0.436E+02 -.348E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 0.296E-02 0.490E-02 -.685E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.208E+02 -.947E+01 -.308E+02 -.964E-02 -.711E-02 0.687E-02 -.575E+02 -.957E+01 0.519E+03 0.436E+02 -.348E+01 -.492E+03 0.138E+02 0.130E+02 -.265E+02 0.296E-02 0.490E-02 -.685E-02 0.274E+01 -.690E+01 -.758E+03 -.204E+02 0.862E+01 0.786E+03 0.177E+02 -.173E+01 -.282E+02 0.820E-02 0.937E-02 -.505E-02 0.325E+02 0.689E+01 -.109E+04 -.531E+02 0.958E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.256E-02 0.237E-02 0.151E-02 0.274E+01 -.690E+01 -.758E+03 -.204E+02 0.862E+01 0.786E+03 0.177E+02 -.173E+01 -.282E+02 0.820E-02 0.937E-02 -.505E-02 0.325E+02 0.689E+01 -.109E+04 -.531E+02 0.958E+01 0.111E+04 0.206E+02 -.165E+02 -.279E+02 0.256E-02 0.237E-02 0.151E-02 0.230E+01 0.568E+00 -.786E+03 0.142E+02 0.216E+01 0.813E+03 -.165E+02 -.272E+01 -.268E+02 0.562E-02 0.404E-02 0.115E-01 -.332E+02 0.945E+01 -.108E+04 0.554E+02 0.803E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.111E-01 -.121E-01 0.190E-02 0.230E+01 0.568E+00 -.786E+03 0.142E+02 0.216E+01 0.813E+03 -.165E+02 -.272E+01 -.268E+02 0.562E-02 0.404E-02 0.115E-01 -.332E+02 0.945E+01 -.108E+04 0.554E+02 0.803E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.111E-01 -.121E-01 0.190E-02 -.323E+02 -.303E+02 -.110E+04 0.590E+02 0.337E+02 0.107E+04 -.267E+02 -.329E+01 0.325E+02 0.171E-01 -.171E-01 0.397E-02 0.572E+01 -.898E+01 -.395E+03 -.443E+01 0.243E+02 0.420E+03 -.129E+01 -.153E+02 -.248E+02 0.642E-02 -.586E-02 0.207E-02 -.323E+02 -.303E+02 -.110E+04 0.590E+02 0.337E+02 0.107E+04 -.267E+02 -.329E+01 0.325E+02 0.171E-01 -.171E-01 0.397E-02 0.572E+01 -.898E+01 -.395E+03 -.443E+01 0.243E+02 0.420E+03 -.129E+01 -.153E+02 -.248E+02 0.642E-02 -.586E-02 0.207E-02 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.594E+02 0.296E+02 0.182E+01 -.636E+01 -.509E+01 -.138E-03 -.506E-04 0.391E-03 0.159E+01 0.120E+02 0.173E+03 0.155E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 -.244E-03 -.532E-03 -.817E-03 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.594E+02 0.296E+02 0.182E+01 -.636E+01 -.509E+01 -.138E-03 -.506E-04 0.391E-03 0.159E+01 0.120E+02 0.173E+03 0.155E+00 -.149E+02 -.178E+03 -.174E+01 0.286E+01 0.449E+01 -.244E-03 -.532E-03 -.817E-03 -.494E+02 0.308E+02 -.446E+01 0.556E+02 -.352E+02 0.779E+01 -.614E+01 0.443E+01 -.330E+01 0.109E-03 -.318E-03 0.566E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 0.219E-03 -.897E-03 0.383E-03 -.494E+02 0.308E+02 -.446E+01 0.556E+02 -.352E+02 0.779E+01 -.614E+01 0.443E+01 -.330E+01 0.109E-03 -.318E-03 0.566E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 0.219E-03 -.897E-03 0.383E-03 0.562E+02 0.505E+02 0.581E+02 -.621E+02 -.555E+02 -.611E+02 0.598E+01 0.497E+01 0.297E+01 -.790E-03 0.667E-03 0.615E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.279E+02 -.113E+03 -.607E+01 -.386E+01 -.302E+00 -.212E-03 0.260E-03 0.380E-03 0.562E+02 0.505E+02 0.581E+02 -.621E+02 -.555E+02 -.611E+02 0.598E+01 0.497E+01 0.297E+01 -.790E-03 0.667E-03 0.615E-03 -.348E+02 -.241E+02 0.114E+03 0.409E+02 0.279E+02 -.113E+03 -.607E+01 -.386E+01 -.302E+00 -.212E-03 0.260E-03 0.380E-03 0.256E+02 -.586E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.578E+00 -.762E-03 -.493E-04 0.585E-03 -.917E+01 0.225E+02 0.190E+03 0.981E+01 -.280E+02 -.195E+03 -.617E+00 0.550E+01 0.473E+01 -.861E-03 -.220E-03 0.264E-03 0.256E+02 -.586E+02 0.221E+02 -.286E+02 0.659E+02 -.227E+02 0.291E+01 -.735E+01 0.578E+00 -.762E-03 -.493E-04 0.585E-03 -.917E+01 0.225E+02 0.190E+03 0.981E+01 -.280E+02 -.195E+03 -.617E+00 0.550E+01 0.473E+01 -.861E-03 -.220E-03 0.264E-03 -.684E+02 -.188E+02 0.730E+02 0.757E+02 0.202E+02 -.760E+02 -.729E+01 -.134E+01 0.300E+01 -.769E-05 -.150E-03 0.364E-03 0.632E+00 -.247E+01 0.161E+03 -.394E+01 0.300E+01 -.166E+03 0.333E+01 -.531E+00 0.466E+01 0.654E-03 0.117E-03 0.327E-03 -.684E+02 -.188E+02 0.730E+02 0.757E+02 0.202E+02 -.760E+02 -.729E+01 -.134E+01 0.300E+01 -.769E-05 -.150E-03 0.364E-03 0.632E+00 -.247E+01 0.161E+03 -.394E+01 0.300E+01 -.166E+03 0.333E+01 -.531E+00 0.466E+01 0.654E-03 0.117E-03 0.327E-03 0.296E+02 0.266E+02 0.824E+02 -.317E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.375E-03 0.509E-03 0.122E-02 -.601E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.190E-03 0.396E-03 -.369E-03 0.296E+02 0.266E+02 0.824E+02 -.317E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.375E-03 0.509E-03 0.122E-02 -.601E+02 -.337E+02 0.114E+03 0.670E+02 0.377E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.190E-03 0.396E-03 -.369E-03 0.278E+01 -.208E+02 -.406E+02 -.394E+01 0.251E+02 0.349E+02 0.118E+01 -.425E+01 0.568E+01 0.745E-03 -.961E-04 0.417E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.226E-03 -.207E-03 -.589E-04 0.278E+01 -.208E+02 -.406E+02 -.394E+01 0.251E+02 0.349E+02 0.118E+01 -.425E+01 0.568E+01 0.745E-03 -.961E-04 0.417E-03 0.162E+02 0.626E+02 -.149E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.226E-03 -.207E-03 -.589E-04 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.140E+01 0.547E-03 0.504E-03 -.193E-03 -.509E+02 -.197E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.908E-04 -.314E-04 0.297E-03 -.491E+02 0.138E+02 -.104E+03 0.553E+02 -.178E+02 0.103E+03 -.620E+01 0.399E+01 0.140E+01 0.547E-03 0.504E-03 -.193E-03 -.509E+02 -.197E+02 -.149E+03 0.573E+02 0.221E+02 0.145E+03 -.630E+01 -.243E+01 0.315E+01 -.908E-04 -.314E-04 0.297E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.197E+02 0.104E+03 0.597E+01 0.401E+01 0.154E+01 -.365E-03 -.149E-03 0.419E-03 0.525E+02 -.177E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.653E+01 -.236E+01 0.315E+01 0.704E-04 -.180E-03 -.151E-03 0.472E+02 0.156E+02 -.106E+03 -.532E+02 -.197E+02 0.104E+03 0.597E+01 0.401E+01 0.154E+01 -.365E-03 -.149E-03 0.419E-03 0.525E+02 -.177E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.653E+01 -.236E+01 0.315E+01 0.704E-04 -.180E-03 -.151E-03 -.322E+01 -.138E+02 -.482E+02 0.433E+01 0.176E+02 0.430E+02 -.113E+01 -.379E+01 0.522E+01 0.344E-03 0.329E-03 0.559E-03 -.131E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.761E-01 0.747E+01 0.210E+01 0.702E-03 0.150E-03 0.235E-03 -.322E+01 -.138E+02 -.482E+02 0.433E+01 0.176E+02 0.430E+02 -.113E+01 -.379E+01 0.522E+01 0.344E-03 0.329E-03 0.559E-03 -.131E+02 0.657E+02 -.153E+03 0.131E+02 -.732E+02 0.151E+03 -.761E-01 0.747E+01 0.210E+01 0.702E-03 0.150E-03 0.235E-03 0.578E+02 -.572E+02 -.208E+03 -.637E+02 0.630E+02 0.210E+03 0.589E+01 -.573E+01 -.194E+01 0.109E-03 -.508E-03 0.480E-03 0.388E+02 0.107E+02 -.339E+01 -.454E+02 -.123E+02 -.700E+00 0.665E+01 0.158E+01 0.406E+01 -.594E-04 -.445E-03 0.117E-03 0.578E+02 -.572E+02 -.208E+03 -.637E+02 0.630E+02 0.210E+03 0.589E+01 -.573E+01 -.194E+01 0.109E-03 -.508E-03 0.480E-03 0.388E+02 0.107E+02 -.339E+01 -.454E+02 -.123E+02 -.700E+00 0.665E+01 0.158E+01 0.406E+01 -.594E-04 -.445E-03 0.117E-03 -.662E+01 0.531E+02 -.246E+03 0.727E+01 -.588E+02 0.253E+03 -.665E+00 0.573E+01 -.618E+01 0.155E-02 -.643E-03 -.732E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.165E-03 -.930E-04 0.559E-03 -.662E+01 0.531E+02 -.246E+03 0.727E+01 -.588E+02 0.253E+03 -.665E+00 0.573E+01 -.618E+01 0.155E-02 -.643E-03 -.732E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.165E-03 -.930E-04 0.559E-03 ----------------------------------------------------------------------------------------------- 0.563E+00 0.360E+02 0.151E+03 -.774E-12 -.178E-12 -.193E-11 -.511E+00 -.360E+02 -.151E+03 -.556E-01 0.180E-01 0.175E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20526 -0.13040 15.13977 0.000780 -0.005021 -0.005523 3.39998 4.81990 15.13977 0.000780 -0.005021 -0.005523 6.93748 9.14095 21.22315 -0.008457 -0.015227 -0.002117 3.33224 4.19065 21.22315 -0.008457 -0.015227 -0.002117 3.23885 8.19456 19.00897 0.012246 -0.002438 -0.006081 3.83711 1.51236 12.62899 0.011193 -0.014160 -0.030812 6.84409 3.24426 19.00897 0.012246 -0.002438 -0.006081 0.23188 6.46265 12.62899 0.011193 -0.014160 -0.030812 0.87815 2.45579 18.78806 -0.002549 -0.002822 -0.001254 6.34493 7.39900 12.30761 -0.012254 0.016064 0.006744 4.48338 7.40608 18.78806 -0.002549 -0.002822 -0.001254 2.73969 2.44870 12.30761 -0.012254 0.016064 0.006744 3.31919 8.73981 20.48122 -0.006010 -0.004069 0.006136 3.92122 0.35520 11.77335 0.007745 -0.013839 -0.003990 6.92442 3.78952 20.48122 -0.006010 -0.004069 0.006136 0.31598 5.30550 11.77335 0.007745 -0.013839 -0.003990 3.11184 9.34376 18.14202 -0.008332 0.000435 -0.002398 3.59183 0.99357 14.09841 -0.004141 -0.003522 0.030562 6.71708 4.39346 18.14202 -0.008332 0.000435 -0.002398 -0.01341 5.94387 14.09841 -0.004141 -0.003522 0.030562 2.07500 7.27831 18.94853 -0.002143 0.009365 -0.004806 5.13894 2.27907 12.70489 0.016743 0.008687 0.010983 5.68024 2.32801 18.94853 -0.002143 0.009365 -0.004806 1.53371 7.22937 12.70489 0.016743 0.008687 0.010983 1.13667 0.61505 16.57186 0.009933 -0.006991 0.002620 5.44240 8.78709 14.21084 0.013735 -0.004128 -0.000273 4.74190 5.56535 16.57186 0.009933 -0.006991 0.002620 1.83717 3.83679 14.21084 0.013735 -0.004128 -0.000273 1.86066 5.14747 16.64024 -0.009504 -0.012758 -0.010579 4.91008 4.60123 13.88489 0.003301 0.011159 0.004784 5.46589 0.19717 16.64024 -0.009504 -0.012758 -0.010579 1.30484 9.55152 13.88489 0.003301 0.011159 0.004784 0.54129 7.71200 15.88399 0.014702 0.017302 0.019193 6.72007 1.88464 14.64830 -0.003972 -0.003072 -0.008342 4.14652 2.76171 15.88399 0.014702 0.017302 0.019193 3.11484 6.83493 14.64830 -0.003972 -0.003072 -0.008342 1.26233 0.58997 20.65526 -0.013800 -0.013949 -0.003698 1.23960 7.88128 21.99225 0.000650 0.006855 -0.002455 4.86757 5.54027 20.65526 -0.013800 -0.013949 -0.003698 4.84484 2.93098 21.99225 0.000650 0.006855 -0.002455 1.75618 5.50520 20.76686 0.004022 -0.005684 -0.011945 1.83288 2.91612 21.98247 -0.010155 0.006305 -0.001290 5.36142 0.55491 20.76686 0.004022 -0.005684 -0.011945 5.43811 7.86642 21.98247 -0.010155 0.006305 -0.001290 3.42301 5.12253 23.15083 -0.004943 0.005980 -0.004110 3.29923 3.38429 19.39266 0.002867 0.003862 -0.004367 7.02824 0.17224 23.15083 -0.004943 0.005980 -0.004110 6.90447 8.33458 19.39266 0.002867 0.003862 -0.004367 0.93709 1.34695 17.18206 -0.000372 0.002874 0.002473 5.77417 8.25451 13.37434 0.006392 -0.009618 0.000837 4.54232 6.29724 17.18206 -0.000372 0.002874 0.002473 2.16894 3.30421 13.37434 0.006392 -0.009618 0.000837 1.86008 0.10323 16.98309 -0.003650 0.005565 0.001984 4.75844 9.44100 13.91203 -0.008069 0.005946 -0.003000 5.46532 5.05353 16.98309 -0.003650 0.005565 0.001984 1.15320 4.49070 13.91203 -0.008069 0.005946 -0.003000 1.14729 4.58029 16.28983 0.016110 0.006808 0.006348 5.76182 5.12771 13.91951 -0.002832 -0.007090 -0.004796 4.75252 9.53059 16.28983 0.016110 0.006808 0.006348 2.15658 0.17742 13.91951 -0.002832 -0.007090 -0.004796 1.48261 6.05668 16.55724 0.005311 -0.001968 0.004555 5.00926 3.83779 13.24326 0.007357 0.001659 -0.002101 5.08784 1.10638 16.55724 0.005311 -0.001968 0.004555 1.40403 8.78809 13.24326 0.007357 0.001659 -0.002101 1.43979 7.87243 15.51042 -0.000670 -0.000573 -0.000332 6.11807 1.99256 13.80457 0.004354 0.000959 0.010041 5.04502 2.92213 15.51042 -0.000670 -0.000573 -0.000332 2.51284 6.94285 13.80457 0.004354 0.000959 0.010041 0.18766 7.02927 15.18029 -0.007504 -0.010824 -0.014647 0.34174 2.36502 14.43918 -0.000778 0.000845 0.003603 3.79289 2.07898 15.18029 -0.007504 -0.010824 -0.014647 3.94697 7.31532 14.43918 -0.000778 0.000845 0.003603 1.10608 1.18200 19.85613 0.002099 0.004664 0.005681 1.20411 6.94563 21.65645 -0.005100 -0.002370 -0.002996 4.71132 6.13230 19.85613 0.002099 0.004664 0.005681 4.80934 1.99533 21.65645 -0.005100 -0.002370 -0.002996 2.08234 0.06008 20.45735 0.007242 -0.000226 0.000032 2.08174 8.19733 21.55775 -0.005593 0.001602 0.005597 5.68757 5.01037 20.45735 0.007242 -0.000226 0.000032 5.68698 3.24703 21.55775 -0.005593 0.001602 0.005597 0.94779 4.95906 20.54677 -0.002996 0.004192 0.000343 0.98390 3.21518 21.56070 0.007210 0.002840 0.000563 4.55303 0.00876 20.54677 -0.002996 0.004192 0.000343 4.58914 8.16547 21.56070 0.007210 0.002840 0.000563 1.92410 6.10032 19.95353 -0.007304 -0.000322 0.004036 1.83845 1.96571 21.70043 0.002012 0.001365 -0.004559 5.52933 1.15003 19.95353 -0.007304 -0.000322 0.004036 5.44369 6.91600 21.70043 0.002012 0.001365 -0.004559 2.73580 5.76611 23.39513 -0.003189 0.007462 -0.004186 2.47862 3.18016 18.88562 -0.005773 0.001418 0.005152 6.34103 0.81581 23.39513 -0.003189 0.007462 -0.004186 6.08385 8.13045 18.88562 -0.005773 0.001418 0.005152 -0.12950 -0.47508 23.87478 -0.015618 0.003850 0.003641 0.48043 7.99027 18.90462 -0.000295 0.002608 0.004747 3.47574 4.47522 23.87478 -0.015618 0.003850 0.003641 4.08567 3.03998 18.90462 -0.000295 0.002608 0.004747 ----------------------------------------------------------------------------------- total drift: -0.002939 0.002457 -0.005877 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7892488867 eV energy without entropy= -504.7892488861 energy(sigma->0) = -504.78924889 d Force = 0.3005400E-03[ 0.251E-03, 0.351E-03] d Energy = 0.3073265E-03-0.679E-05 d Force =-0.3388922E+01[-0.339E+01,-0.339E+01] d Ewald =-0.3388922E+01-0.923E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000307 1 .order -0.000301 -0.000351 -0.000251 (g-gl).g = 0.107E-02 g.g = 0.115E-02 gl.gl = 0.128E-02 g(Force) = 0.115E-02 g(Stress)= 0.000E+00 ortho =-0.428E-04 gamma = 0.83657 trial = 0.31456 opt step = 1.10243 (harmonic = 1.10243) maximal distance =0.00392238 next E = -504.789556 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8999926E-03 (-0.4121789E-01) number of electron 320.0000004 magnetization augmentation part 24.2917613 magnetization free energy = -0.499471174125E+03 energy without entropy= -0.499471174124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7656007E-03 (-0.8591950E-03) number of electron 320.0000004 magnetization augmentation part 24.2919205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.499471939725E+03 energy without entropy= -0.499471939725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4594508E-04 (-0.1797703E-04) number of electron 320.0000004 magnetization augmentation part 24.2919818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 1.0203 1.8791 free energy = -0.499471893780E+03 energy without entropy= -0.499471893780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4402194E-05 (-0.1473685E-04) number of electron 320.0000004 magnetization augmentation part 24.2919810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.1063 0.9787 0.9787 free energy = -0.499471889378E+03 energy without entropy= -0.499471889378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1514163E-06 (-0.3015427E-05) number of electron 320.0000004 magnetization augmentation part 24.2919810 magnetization free energy = -0.499471889227E+03 energy without entropy= -0.499471889226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6475 2 -41.6475 3 -44.6175 4 -44.6175 5-100.0811 6 -96.0311 7-100.0811 8 -96.0311 9 -79.8456 10 -75.7026 11 -79.8456 12 -75.7026 13 -80.1806 14 -75.2934 15 -80.1806 16 -75.2934 17 -79.4162 18 -76.1740 19 -79.4162 20 -76.1740 21 -79.7637 22 -75.9409 23 -79.7637 24 -75.9409 25 -78.5575 26 -77.0965 27 -78.5575 28 -77.0965 29 -78.4402 30 -76.6490 31 -78.4402 32 -76.6490 33 -77.5605 34 -77.3000 35 -77.5605 36 -77.3000 37 -80.7543 38 -80.7364 39 -80.7543 40 -80.7364 41 -80.7125 42 -80.5627 43 -80.7125 44 -80.5627 45 -81.6563 46 -79.9001 47 -81.6563 48 -79.9001 49 -42.4923 50 -39.3726 51 -42.4923 52 -39.3726 53 -42.3290 54 -40.5284 55 -42.3290 56 -40.5284 57 -42.2926 58 -39.8396 59 -42.2926 60 -39.8396 61 -41.9082 62 -39.7690 63 -41.9082 64 -39.7690 65 -41.3863 66 -39.7038 67 -41.3863 68 -39.7038 69 -40.0388 70 -41.0174 71 -40.0388 72 -41.0174 73 -43.7397 74 -44.1792 75 -43.7397 76 -44.1792 77 -44.1254 78 -44.1290 79 -44.1254 80 -44.1290 81 -44.0472 82 -44.0925 83 -44.0472 84 -44.0925 85 -43.4599 86 -44.0302 87 -43.4599 88 -44.0302 89 -45.5140 90 -43.2884 91 -45.5140 92 -43.2884 93 -45.4749 94 -43.2421 95 -45.4749 96 -43.2421 E-fermi : -1.7123 XC(G=0): -4.2303 alpha+bet : -3.1374 Fermi energy: -1.7123210379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5282 2.00000 2 -28.5102 2.00000 3 -26.3593 2.00000 4 -26.3500 2.00000 5 -25.7237 2.00000 6 -25.6285 2.00000 7 -25.5243 2.00000 8 -25.4428 2.00000 9 -25.4182 2.00000 10 -25.1892 2.00000 11 -25.0658 2.00000 12 -25.0187 2.00000 13 -24.6213 2.00000 14 -24.6142 2.00000 15 -24.4476 2.00000 16 -24.4256 2.00000 17 -24.3848 2.00000 18 -24.3672 2.00000 19 -24.3289 2.00000 20 -24.3152 2.00000 21 -24.1482 2.00000 22 -24.0440 2.00000 23 -23.3218 2.00000 24 -23.2969 2.00000 25 -23.1617 2.00000 26 -23.1593 2.00000 27 -22.1852 2.00000 28 -22.1852 2.00000 29 -21.8332 2.00000 30 -21.8250 2.00000 31 -21.6293 2.00000 32 -21.5462 2.00000 33 -21.3092 2.00000 34 -21.1986 2.00000 35 -20.3812 2.00000 36 -20.3167 2.00000 37 -20.2964 2.00000 38 -20.2669 2.00000 39 -20.1061 2.00000 40 -20.0328 2.00000 41 -14.8419 2.00000 42 -14.4461 2.00000 43 -14.2186 2.00000 44 -14.1955 2.00000 45 -13.8621 2.00000 46 -13.7350 2.00000 47 -13.4681 2.00000 48 -13.1359 2.00000 49 -12.9611 2.00000 50 -12.8357 2.00000 51 -12.8261 2.00000 52 -12.8112 2.00000 53 -12.5997 2.00000 54 -12.5688 2.00000 55 -12.0634 2.00000 56 -11.8588 2.00000 57 -11.7759 2.00000 58 -11.6394 2.00000 59 -11.5852 2.00000 60 -11.3376 2.00000 61 -11.3085 2.00000 62 -11.2253 2.00000 63 -11.0365 2.00000 64 -10.8639 2.00000 65 -10.8193 2.00000 66 -10.7229 2.00000 67 -10.7035 2.00000 68 -10.6941 2.00000 69 -10.5896 2.00000 70 -10.4760 2.00000 71 -10.4023 2.00000 72 -10.2381 2.00000 73 -10.1685 2.00000 74 -10.0575 2.00000 75 -10.0340 2.00000 76 -10.0236 2.00000 77 -9.9829 2.00000 78 -9.7787 2.00000 79 -9.7614 2.00000 80 -9.7510 2.00000 81 -9.7374 2.00000 82 -9.6163 2.00000 83 -9.6086 2.00000 84 -9.4935 2.00000 85 -9.1755 2.00000 86 -8.8821 2.00000 87 -8.7268 2.00000 88 -8.6896 2.00000 89 -8.5095 2.00000 90 -8.4911 2.00000 91 -8.4843 2.00000 92 -8.3621 2.00000 93 -8.3561 2.00000 94 -8.3192 2.00000 95 -8.2158 2.00000 96 -8.1662 2.00000 97 -8.0951 2.00000 98 -8.0911 2.00000 99 -7.9751 2.00000 100 -7.9698 2.00000 101 -7.9066 2.00000 102 -7.9032 2.00000 103 -7.8956 2.00000 104 -7.8437 2.00000 105 -7.8196 2.00000 106 -7.8177 2.00000 107 -7.7525 2.00000 108 -7.7410 2.00000 109 -7.7239 2.00000 110 -7.5208 2.00000 111 -7.5199 2.00000 112 -7.4853 2.00000 113 -7.4518 2.00000 114 -7.3222 2.00000 115 -7.1446 2.00000 116 -6.9446 2.00000 117 -6.8029 2.00000 118 -6.7805 2.00000 119 -6.7657 2.00000 120 -6.7240 2.00000 121 -6.7112 2.00000 122 -6.6789 2.00000 123 -6.4949 2.00000 124 -6.4923 2.00000 125 -6.3382 2.00000 126 -6.3266 2.00000 127 -6.2334 2.00000 128 -6.2316 2.00000 129 -6.1831 2.00000 130 -6.0564 2.00000 131 -6.0414 2.00000 132 -5.9801 2.00000 133 -5.3907 2.00000 134 -5.3314 2.00000 135 -5.3290 2.00000 136 -5.2172 2.00000 137 -5.0485 2.00000 138 -4.9868 2.00000 139 -4.8576 2.00000 140 -4.7706 2.00000 141 -4.5168 2.00000 142 -4.4890 2.00000 143 -4.4343 2.00000 144 -4.2907 2.00000 145 -4.2730 2.00000 146 -4.1605 2.00000 147 -3.9328 2.00000 148 -3.9103 2.00000 149 -3.8086 2.00000 150 -3.8053 2.00000 151 -3.7032 2.00000 152 -3.6822 2.00000 153 -3.5634 2.00000 154 -3.4309 2.00000 155 -2.4687 2.00000 156 -2.4072 2.00000 157 -2.2480 2.00000 158 -2.1463 2.00000 159 -1.9466 2.00000 160 -1.9208 2.00000 161 -1.5069 0.00000 162 -0.2879 0.00000 163 -0.0015 0.00000 164 0.3631 0.00000 165 1.0316 0.00000 166 1.2518 0.00000 167 1.5165 0.00000 168 1.8456 0.00000 169 1.9646 0.00000 170 1.9785 0.00000 171 1.9908 0.00000 172 2.2455 0.00000 173 2.4574 0.00000 174 2.5017 0.00000 175 2.6862 0.00000 176 2.7683 0.00000 177 2.8687 0.00000 178 2.9496 0.00000 179 2.9895 0.00000 180 3.0089 0.00000 181 3.0185 0.00000 182 3.1692 0.00000 183 3.2022 0.00000 184 3.2861 0.00000 185 3.3859 0.00000 186 3.4710 0.00000 187 3.5494 0.00000 188 3.7422 0.00000 189 3.7615 0.00000 190 3.7935 0.00000 191 3.8045 0.00000 192 3.9428 0.00000 193 4.1183 0.00000 194 4.1329 0.00000 195 4.1526 0.00000 196 4.2091 0.00000 197 4.2761 0.00000 198 4.4728 0.00000 199 4.5169 0.00000 200 4.6125 0.00000 201 4.7198 0.00000 202 4.9737 0.00000 203 4.9794 0.00000 204 5.0441 0.00000 205 5.1678 0.00000 206 5.2355 0.00000 207 5.2821 0.00000 208 5.2887 0.00000 209 5.3276 0.00000 210 5.3499 0.00000 211 5.4710 0.00000 212 5.5027 0.00000 213 5.5562 0.00000 214 5.5812 0.00000 215 5.6514 0.00000 216 5.6518 0.00000 217 5.7455 0.00000 218 5.7937 0.00000 219 5.8061 0.00000 220 5.8674 0.00000 221 5.8886 0.00000 222 5.9625 0.00000 223 5.9789 0.00000 224 6.0656 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5216 2.00000 2 -28.5125 2.00000 3 -26.3565 2.00000 4 -26.3519 2.00000 5 -25.7051 2.00000 6 -25.6595 2.00000 7 -25.5007 2.00000 8 -25.4616 2.00000 9 -25.3719 2.00000 10 -25.2580 2.00000 11 -25.0586 2.00000 12 -25.0360 2.00000 13 -24.6744 2.00000 14 -24.6627 2.00000 15 -24.4415 2.00000 16 -24.4367 2.00000 17 -24.4303 2.00000 18 -24.4225 2.00000 19 -24.2149 2.00000 20 -24.1826 2.00000 21 -24.1252 2.00000 22 -24.0472 2.00000 23 -23.3169 2.00000 24 -23.3043 2.00000 25 -23.1610 2.00000 26 -23.1599 2.00000 27 -22.1823 2.00000 28 -22.1820 2.00000 29 -21.8616 2.00000 30 -21.8606 2.00000 31 -21.5838 2.00000 32 -21.5420 2.00000 33 -21.2732 2.00000 34 -21.2210 2.00000 35 -20.3638 2.00000 36 -20.3260 2.00000 37 -20.2989 2.00000 38 -20.2896 2.00000 39 -20.0824 2.00000 40 -20.0458 2.00000 41 -14.8143 2.00000 42 -14.6376 2.00000 43 -14.2132 2.00000 44 -14.2011 2.00000 45 -13.8657 2.00000 46 -13.7871 2.00000 47 -13.3262 2.00000 48 -13.2620 2.00000 49 -13.0826 2.00000 50 -13.0274 2.00000 51 -12.7799 2.00000 52 -12.7518 2.00000 53 -12.5696 2.00000 54 -12.5062 2.00000 55 -11.9801 2.00000 56 -11.9320 2.00000 57 -11.6027 2.00000 58 -11.5280 2.00000 59 -11.4908 2.00000 60 -11.2856 2.00000 61 -11.2593 2.00000 62 -11.2354 2.00000 63 -10.9834 2.00000 64 -10.8761 2.00000 65 -10.8203 2.00000 66 -10.7747 2.00000 67 -10.7388 2.00000 68 -10.6454 2.00000 69 -10.5755 2.00000 70 -10.4859 2.00000 71 -10.2921 2.00000 72 -10.2201 2.00000 73 -10.1094 2.00000 74 -10.0773 2.00000 75 -10.0380 2.00000 76 -10.0006 2.00000 77 -9.9724 2.00000 78 -9.9715 2.00000 79 -9.7730 2.00000 80 -9.7572 2.00000 81 -9.6951 2.00000 82 -9.5881 2.00000 83 -9.5604 2.00000 84 -9.4617 2.00000 85 -9.1296 2.00000 86 -8.8875 2.00000 87 -8.8128 2.00000 88 -8.7112 2.00000 89 -8.5762 2.00000 90 -8.5494 2.00000 91 -8.3960 2.00000 92 -8.3663 2.00000 93 -8.3199 2.00000 94 -8.2870 2.00000 95 -8.2103 2.00000 96 -8.1326 2.00000 97 -8.1029 2.00000 98 -8.0949 2.00000 99 -8.0583 2.00000 100 -8.0332 2.00000 101 -8.0120 2.00000 102 -7.9735 2.00000 103 -7.9361 2.00000 104 -7.8304 2.00000 105 -7.8137 2.00000 106 -7.7608 2.00000 107 -7.7466 2.00000 108 -7.7038 2.00000 109 -7.6548 2.00000 110 -7.5428 2.00000 111 -7.4987 2.00000 112 -7.4964 2.00000 113 -7.4591 2.00000 114 -7.4489 2.00000 115 -7.0789 2.00000 116 -7.0338 2.00000 117 -6.8294 2.00000 118 -6.8186 2.00000 119 -6.7345 2.00000 120 -6.7159 2.00000 121 -6.6893 2.00000 122 -6.6434 2.00000 123 -6.4231 2.00000 124 -6.4101 2.00000 125 -6.3463 2.00000 126 -6.3325 2.00000 127 -6.2892 2.00000 128 -6.2062 2.00000 129 -6.1817 2.00000 130 -6.1657 2.00000 131 -6.0949 2.00000 132 -6.0709 2.00000 133 -5.4025 2.00000 134 -5.3724 2.00000 135 -5.3124 2.00000 136 -5.2279 2.00000 137 -5.0235 2.00000 138 -4.9878 2.00000 139 -4.8404 2.00000 140 -4.8044 2.00000 141 -4.5081 2.00000 142 -4.5063 2.00000 143 -4.3744 2.00000 144 -4.3176 2.00000 145 -4.2788 2.00000 146 -4.2359 2.00000 147 -3.9469 2.00000 148 -3.9396 2.00000 149 -3.7885 2.00000 150 -3.7741 2.00000 151 -3.7047 2.00000 152 -3.7031 2.00000 153 -3.5200 2.00000 154 -3.4540 2.00000 155 -2.4398 2.00000 156 -2.4107 2.00000 157 -2.2190 2.00000 158 -2.1688 2.00000 159 -1.9471 2.00000 160 -1.9349 2.00000 161 -1.1592 0.00000 162 -0.4473 0.00000 163 0.3440 0.00000 164 0.4576 0.00000 165 0.7436 0.00000 166 1.1762 0.00000 167 1.4973 0.00000 168 1.6398 0.00000 169 1.8104 0.00000 170 1.8577 0.00000 171 2.1873 0.00000 172 2.3503 0.00000 173 2.4709 0.00000 174 2.4810 0.00000 175 2.5893 0.00000 176 2.7313 0.00000 177 2.7825 0.00000 178 2.9132 0.00000 179 3.0801 0.00000 180 3.0857 0.00000 181 3.1289 0.00000 182 3.1620 0.00000 183 3.3029 0.00000 184 3.3785 0.00000 185 3.3829 0.00000 186 3.4825 0.00000 187 3.5299 0.00000 188 3.6782 0.00000 189 3.7842 0.00000 190 3.8293 0.00000 191 3.9009 0.00000 192 4.0415 0.00000 193 4.1969 0.00000 194 4.2428 0.00000 195 4.3043 0.00000 196 4.3691 0.00000 197 4.4436 0.00000 198 4.5204 0.00000 199 4.6234 0.00000 200 4.6402 0.00000 201 4.8082 0.00000 202 4.8150 0.00000 203 4.8802 0.00000 204 4.9914 0.00000 205 5.0242 0.00000 206 5.1176 0.00000 207 5.1457 0.00000 208 5.2220 0.00000 209 5.2931 0.00000 210 5.4021 0.00000 211 5.4268 0.00000 212 5.4904 0.00000 213 5.5427 0.00000 214 5.5626 0.00000 215 5.6547 0.00000 216 5.6653 0.00000 217 5.7479 0.00000 218 5.7900 0.00000 219 5.8008 0.00000 220 5.8464 0.00000 221 5.9074 0.00000 222 5.9350 0.00000 223 6.0237 0.00000 224 6.0381 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5192 2.00000 2 -28.5192 2.00000 3 -26.3546 2.00000 4 -26.3546 2.00000 5 -25.6708 2.00000 6 -25.6708 2.00000 7 -25.5407 2.00000 8 -25.5407 2.00000 9 -25.2211 2.00000 10 -25.2211 2.00000 11 -25.0784 2.00000 12 -25.0784 2.00000 13 -24.6162 2.00000 14 -24.6162 2.00000 15 -24.4366 2.00000 16 -24.4366 2.00000 17 -24.3753 2.00000 18 -24.3753 2.00000 19 -24.3231 2.00000 20 -24.3231 2.00000 21 -24.0915 2.00000 22 -24.0915 2.00000 23 -23.3098 2.00000 24 -23.3098 2.00000 25 -23.1606 2.00000 26 -23.1606 2.00000 27 -22.1852 2.00000 28 -22.1852 2.00000 29 -21.8305 2.00000 30 -21.8305 2.00000 31 -21.5856 2.00000 32 -21.5856 2.00000 33 -21.2582 2.00000 34 -21.2582 2.00000 35 -20.3451 2.00000 36 -20.3451 2.00000 37 -20.2806 2.00000 38 -20.2806 2.00000 39 -20.0707 2.00000 40 -20.0707 2.00000 41 -14.6963 2.00000 42 -14.6963 2.00000 43 -14.2073 2.00000 44 -14.2073 2.00000 45 -13.6267 2.00000 46 -13.6267 2.00000 47 -13.4359 2.00000 48 -13.4359 2.00000 49 -12.9082 2.00000 50 -12.9082 2.00000 51 -12.8100 2.00000 52 -12.8100 2.00000 53 -12.6259 2.00000 54 -12.6259 2.00000 55 -11.9119 2.00000 56 -11.9119 2.00000 57 -11.6509 2.00000 58 -11.6509 2.00000 59 -11.4878 2.00000 60 -11.4878 2.00000 61 -11.2913 2.00000 62 -11.2913 2.00000 63 -10.9237 2.00000 64 -10.9237 2.00000 65 -10.7786 2.00000 66 -10.7786 2.00000 67 -10.7519 2.00000 68 -10.7519 2.00000 69 -10.5718 2.00000 70 -10.5718 2.00000 71 -10.2946 2.00000 72 -10.2946 2.00000 73 -10.0886 2.00000 74 -10.0886 2.00000 75 -10.0274 2.00000 76 -10.0274 2.00000 77 -9.8363 2.00000 78 -9.8363 2.00000 79 -9.7364 2.00000 80 -9.7364 2.00000 81 -9.7056 2.00000 82 -9.7056 2.00000 83 -9.5780 2.00000 84 -9.5780 2.00000 85 -8.9978 2.00000 86 -8.9978 2.00000 87 -8.7040 2.00000 88 -8.7040 2.00000 89 -8.5147 2.00000 90 -8.5147 2.00000 91 -8.4514 2.00000 92 -8.4514 2.00000 93 -8.3298 2.00000 94 -8.3298 2.00000 95 -8.1569 2.00000 96 -8.1569 2.00000 97 -8.0967 2.00000 98 -8.0967 2.00000 99 -8.0169 2.00000 100 -8.0169 2.00000 101 -7.9533 2.00000 102 -7.9533 2.00000 103 -7.8485 2.00000 104 -7.8485 2.00000 105 -7.7607 2.00000 106 -7.7607 2.00000 107 -7.7316 2.00000 108 -7.7316 2.00000 109 -7.5727 2.00000 110 -7.5727 2.00000 111 -7.4810 2.00000 112 -7.4810 2.00000 113 -7.4560 2.00000 114 -7.4560 2.00000 115 -7.0926 2.00000 116 -7.0926 2.00000 117 -6.8776 2.00000 118 -6.8776 2.00000 119 -6.7100 2.00000 120 -6.7100 2.00000 121 -6.6787 2.00000 122 -6.6787 2.00000 123 -6.4472 2.00000 124 -6.4472 2.00000 125 -6.3088 2.00000 126 -6.3088 2.00000 127 -6.2113 2.00000 128 -6.2113 2.00000 129 -6.1578 2.00000 130 -6.1578 2.00000 131 -6.0169 2.00000 132 -6.0169 2.00000 133 -5.3387 2.00000 134 -5.3387 2.00000 135 -5.2661 2.00000 136 -5.2661 2.00000 137 -5.0310 2.00000 138 -5.0310 2.00000 139 -4.8071 2.00000 140 -4.8071 2.00000 141 -4.4920 2.00000 142 -4.4920 2.00000 143 -4.3370 2.00000 144 -4.3370 2.00000 145 -4.2662 2.00000 146 -4.2662 2.00000 147 -3.9369 2.00000 148 -3.9369 2.00000 149 -3.7747 2.00000 150 -3.7747 2.00000 151 -3.7235 2.00000 152 -3.7235 2.00000 153 -3.4900 2.00000 154 -3.4900 2.00000 155 -2.4297 2.00000 156 -2.4297 2.00000 157 -2.1969 2.00000 158 -2.1969 2.00000 159 -1.9392 2.00000 160 -1.9392 2.00000 161 -1.0830 0.00000 162 -1.0830 0.00000 163 0.4084 0.00000 164 0.4084 0.00000 165 1.2311 0.00000 166 1.2311 0.00000 167 1.5769 0.00000 168 1.5769 0.00000 169 1.9044 0.00000 170 1.9044 0.00000 171 2.1675 0.00000 172 2.1675 0.00000 173 2.4832 0.00000 174 2.4832 0.00000 175 2.6552 0.00000 176 2.6552 0.00000 177 2.9023 0.00000 178 2.9023 0.00000 179 3.0103 0.00000 180 3.0103 0.00000 181 3.1078 0.00000 182 3.1078 0.00000 183 3.2341 0.00000 184 3.2341 0.00000 185 3.4290 0.00000 186 3.4290 0.00000 187 3.5946 0.00000 188 3.5946 0.00000 189 3.7311 0.00000 190 3.7311 0.00000 191 3.9284 0.00000 192 3.9284 0.00000 193 4.2816 0.00000 194 4.2816 0.00000 195 4.3950 0.00000 196 4.3950 0.00000 197 4.4970 0.00000 198 4.4970 0.00000 199 4.6107 0.00000 200 4.6107 0.00000 201 4.7794 0.00000 202 4.7794 0.00000 203 4.9406 0.00000 204 4.9406 0.00000 205 5.0091 0.00000 206 5.0091 0.00000 207 5.1992 0.00000 208 5.1992 0.00000 209 5.2276 0.00000 210 5.2276 0.00000 211 5.4506 0.00000 212 5.4506 0.00000 213 5.5331 0.00000 214 5.5331 0.00000 215 5.6202 0.00000 216 5.6202 0.00000 217 5.7066 0.00000 218 5.7066 0.00000 219 5.8394 0.00000 220 5.8394 0.00000 221 5.9219 0.00000 222 5.9219 0.00000 223 5.9827 0.00000 224 5.9827 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5172 2.00000 2 -28.5169 2.00000 3 -26.3553 2.00000 4 -26.3530 2.00000 5 -25.6649 2.00000 6 -25.6521 2.00000 7 -25.5641 2.00000 8 -25.5562 2.00000 9 -25.2194 2.00000 10 -25.1972 2.00000 11 -25.1014 2.00000 12 -25.0910 2.00000 13 -24.6796 2.00000 14 -24.6758 2.00000 15 -24.4364 2.00000 16 -24.4358 2.00000 17 -24.4327 2.00000 18 -24.4211 2.00000 19 -24.2016 2.00000 20 -24.2005 2.00000 21 -24.0814 2.00000 22 -24.0783 2.00000 23 -23.3176 2.00000 24 -23.3031 2.00000 25 -23.1620 2.00000 26 -23.1598 2.00000 27 -22.1842 2.00000 28 -22.1802 2.00000 29 -21.8694 2.00000 30 -21.8582 2.00000 31 -21.5721 2.00000 32 -21.5404 2.00000 33 -21.2781 2.00000 34 -21.2239 2.00000 35 -20.3654 2.00000 36 -20.3270 2.00000 37 -20.2951 2.00000 38 -20.2904 2.00000 39 -20.0895 2.00000 40 -20.0387 2.00000 41 -14.7675 2.00000 42 -14.7202 2.00000 43 -14.2156 2.00000 44 -14.1988 2.00000 45 -13.7426 2.00000 46 -13.7213 2.00000 47 -13.4090 2.00000 48 -13.3609 2.00000 49 -13.0830 2.00000 50 -13.0438 2.00000 51 -12.8093 2.00000 52 -12.7435 2.00000 53 -12.5476 2.00000 54 -12.5425 2.00000 55 -11.8648 2.00000 56 -11.7775 2.00000 57 -11.6883 2.00000 58 -11.6579 2.00000 59 -11.4516 2.00000 60 -11.3256 2.00000 61 -11.3029 2.00000 62 -11.1452 2.00000 63 -10.9782 2.00000 64 -10.8903 2.00000 65 -10.8126 2.00000 66 -10.8080 2.00000 67 -10.7547 2.00000 68 -10.6645 2.00000 69 -10.6055 2.00000 70 -10.4433 2.00000 71 -10.2442 2.00000 72 -10.2200 2.00000 73 -10.0831 2.00000 74 -10.0811 2.00000 75 -10.0364 2.00000 76 -9.9945 2.00000 77 -9.9835 2.00000 78 -9.9419 2.00000 79 -9.7386 2.00000 80 -9.6896 2.00000 81 -9.6888 2.00000 82 -9.6787 2.00000 83 -9.5529 2.00000 84 -9.5344 2.00000 85 -9.0790 2.00000 86 -9.0276 2.00000 87 -8.7540 2.00000 88 -8.7417 2.00000 89 -8.6209 2.00000 90 -8.5600 2.00000 91 -8.3971 2.00000 92 -8.3734 2.00000 93 -8.2923 2.00000 94 -8.2867 2.00000 95 -8.1726 2.00000 96 -8.1720 2.00000 97 -8.1071 2.00000 98 -8.1019 2.00000 99 -8.0575 2.00000 100 -8.0499 2.00000 101 -7.9863 2.00000 102 -7.9730 2.00000 103 -7.8838 2.00000 104 -7.8512 2.00000 105 -7.7749 2.00000 106 -7.7550 2.00000 107 -7.6682 2.00000 108 -7.6594 2.00000 109 -7.5912 2.00000 110 -7.5619 2.00000 111 -7.5589 2.00000 112 -7.4732 2.00000 113 -7.4549 2.00000 114 -7.4119 2.00000 115 -7.1803 2.00000 116 -7.0335 2.00000 117 -6.9858 2.00000 118 -6.7635 2.00000 119 -6.7364 2.00000 120 -6.7227 2.00000 121 -6.6743 2.00000 122 -6.6457 2.00000 123 -6.4701 2.00000 124 -6.3825 2.00000 125 -6.3537 2.00000 126 -6.2858 2.00000 127 -6.2677 2.00000 128 -6.2257 2.00000 129 -6.1832 2.00000 130 -6.1725 2.00000 131 -6.0836 2.00000 132 -6.0735 2.00000 133 -5.4306 2.00000 134 -5.3471 2.00000 135 -5.3002 2.00000 136 -5.2052 2.00000 137 -5.0283 2.00000 138 -4.9665 2.00000 139 -4.8512 2.00000 140 -4.8373 2.00000 141 -4.5420 2.00000 142 -4.4321 2.00000 143 -4.3980 2.00000 144 -4.3365 2.00000 145 -4.2589 2.00000 146 -4.2393 2.00000 147 -3.9470 2.00000 148 -3.9328 2.00000 149 -3.8274 2.00000 150 -3.7473 2.00000 151 -3.7167 2.00000 152 -3.7140 2.00000 153 -3.5015 2.00000 154 -3.4521 2.00000 155 -2.4504 2.00000 156 -2.4094 2.00000 157 -2.2266 2.00000 158 -2.1556 2.00000 159 -1.9474 2.00000 160 -1.9305 2.00000 161 -0.8882 0.00000 162 -0.7473 0.00000 163 0.2227 0.00000 164 0.3161 0.00000 165 0.9368 0.00000 166 1.0800 0.00000 167 1.5344 0.00000 168 1.6920 0.00000 169 2.0559 0.00000 170 2.0992 0.00000 171 2.1606 0.00000 172 2.2996 0.00000 173 2.4731 0.00000 174 2.5589 0.00000 175 2.6607 0.00000 176 2.6756 0.00000 177 2.8306 0.00000 178 2.9254 0.00000 179 2.9979 0.00000 180 3.1215 0.00000 181 3.1373 0.00000 182 3.1677 0.00000 183 3.2483 0.00000 184 3.2639 0.00000 185 3.3386 0.00000 186 3.4413 0.00000 187 3.5800 0.00000 188 3.6127 0.00000 189 3.7092 0.00000 190 3.7133 0.00000 191 3.9052 0.00000 192 3.9282 0.00000 193 4.1669 0.00000 194 4.1719 0.00000 195 4.3290 0.00000 196 4.4007 0.00000 197 4.4997 0.00000 198 4.5088 0.00000 199 4.6695 0.00000 200 4.6938 0.00000 201 4.7997 0.00000 202 4.8541 0.00000 203 4.8558 0.00000 204 4.9807 0.00000 205 4.9983 0.00000 206 5.0108 0.00000 207 5.0595 0.00000 208 5.1977 0.00000 209 5.2536 0.00000 210 5.3558 0.00000 211 5.4103 0.00000 212 5.4894 0.00000 213 5.6049 0.00000 214 5.6081 0.00000 215 5.6573 0.00000 216 5.6578 0.00000 217 5.7033 0.00000 218 5.7244 0.00000 219 5.7695 0.00000 220 5.8440 0.00000 221 5.8807 0.00000 222 5.8837 0.00000 223 5.9499 0.00000 224 6.0124 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289060 Edisp (eV): -5.31766 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78861.33220 79274.00900-85781.90695 -393.13129 385.54447 323.45802 Hartree 83645.88372 83985.64525-78022.96938 -200.51213 187.48945 187.64696 E(xc) -1470.76286 -1470.10260 -1473.74921 -0.94367 1.03836 0.87080 Local ************************159440.69593 556.78349 -533.50937 -484.00553 n-local -843.02411 -835.46613 -856.92647 -2.87943 0.75765 1.12321 augment 207.33771 208.70930 219.90556 2.35451 -2.56718 -1.65934 Kinetic 6071.53814 6077.72662 6264.92818 38.66810 -38.37923 -28.41045 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73375 -6.49491 -5.86170 0.08654 -0.10880 -0.01286 ------------------------------------------------------------------------------------- Total 3.20971 0.90743 -3.14538 0.42613 0.26534 -0.98919 in kB 2.77063 0.78329 -2.71510 0.36783 0.22904 -0.85387 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.332E+01 0.145E+01 0.145E+03 -.269E+01 -.949E+00 -.147E+03 -.619E+00 -.526E+00 0.148E+01 -.213E-03 0.168E-03 -.621E-04 0.332E+01 0.145E+01 0.145E+03 -.269E+01 -.949E+00 -.147E+03 -.619E+00 -.526E+00 0.148E+01 -.213E-03 0.168E-03 -.621E-04 -.285E+00 0.650E+00 -.280E+03 0.517E-01 -.127E+01 0.279E+03 0.232E+00 0.615E+00 0.107E+01 -.948E-04 0.791E-04 -.614E-05 -.285E+00 0.650E+00 -.280E+03 0.517E-01 -.127E+01 0.279E+03 0.232E+00 0.615E+00 0.107E+01 -.948E-04 0.791E-04 -.614E-05 -.870E+01 -.613E+01 -.290E+03 0.741E+01 0.768E+01 0.284E+03 0.128E+01 -.158E+01 0.591E+01 -.529E-04 0.240E-03 0.136E-02 0.519E+01 0.280E+01 0.992E+03 -.639E+01 -.570E+01 -.999E+03 0.121E+01 0.285E+01 0.613E+01 0.344E-03 0.496E-03 -.257E-02 -.870E+01 -.613E+01 -.290E+03 0.741E+01 0.768E+01 0.284E+03 0.128E+01 -.158E+01 0.591E+01 -.529E-04 0.240E-03 0.136E-02 0.519E+01 0.280E+01 0.992E+03 -.639E+01 -.570E+01 -.999E+03 0.121E+01 0.285E+01 0.613E+01 0.344E-03 0.496E-03 -.257E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.218E+02 0.988E+01 0.244E-03 -.689E-03 0.125E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.189E+02 0.337E-04 0.204E-03 -.333E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.218E+02 0.988E+01 0.244E-03 -.689E-03 0.125E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.189E+02 0.337E-04 0.204E-03 -.333E-02 -.140E+02 -.881E+02 -.862E+03 0.158E+02 0.989E+02 0.892E+03 -.176E+01 -.108E+02 -.305E+02 0.162E-03 -.464E-03 0.146E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.299E+01 0.422E+02 0.330E+02 0.135E-02 -.763E-03 -.207E-02 -.140E+02 -.881E+02 -.862E+03 0.158E+02 0.989E+02 0.892E+03 -.176E+01 -.108E+02 -.305E+02 0.162E-03 -.464E-03 0.146E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.299E+01 0.422E+02 0.330E+02 0.135E-02 -.763E-03 -.207E-02 0.577E+01 -.204E+03 0.320E+02 -.770E+01 0.245E+03 -.626E+02 0.193E+01 -.410E+02 0.306E+02 0.143E-03 0.767E-04 0.243E-02 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.294E+02 0.647E-03 -.325E-03 -.629E-03 0.577E+01 -.204E+03 0.320E+02 -.770E+01 0.245E+03 -.626E+02 0.193E+01 -.410E+02 0.306E+02 0.143E-03 0.767E-04 0.243E-02 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.294E+02 0.647E-03 -.325E-03 -.629E-03 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.825E+01 -.531E-03 -.204E-03 0.887E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 0.225E-03 0.533E-04 -.224E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.825E+01 -.531E-03 -.204E-03 0.887E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 0.225E-03 0.533E-04 -.224E-02 -.658E+01 -.163E+02 0.197E+03 -.790E+01 0.105E+02 -.233E+03 0.145E+02 0.587E+01 0.352E+02 0.181E-04 0.544E-03 0.148E-02 0.170E+02 0.305E+02 0.597E+03 -.804E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 0.964E-03 -.187E-03 -.512E-03 -.658E+01 -.163E+02 0.197E+03 -.790E+01 0.105E+02 -.233E+03 0.145E+02 0.587E+01 0.352E+02 0.181E-04 0.544E-03 0.148E-02 0.170E+02 0.305E+02 0.597E+03 -.804E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 0.964E-03 -.187E-03 -.512E-03 -.364E+02 0.401E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.303E-02 -.228E-02 0.209E-02 0.449E+02 -.550E+02 0.734E+03 -.678E+02 0.623E+02 -.723E+03 0.229E+02 -.731E+01 -.115E+02 0.147E-02 0.461E-03 -.323E-02 -.364E+02 0.401E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.303E-02 -.228E-02 0.209E-02 0.449E+02 -.550E+02 0.734E+03 -.678E+02 0.623E+02 -.723E+03 0.229E+02 -.731E+01 -.115E+02 0.147E-02 0.461E-03 -.323E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.209E+02 -.950E+01 -.308E+02 0.179E-02 0.161E-02 -.475E-03 -.576E+02 -.964E+01 0.519E+03 0.438E+02 -.339E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.410E-03 -.286E-03 0.510E-03 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.209E+02 -.950E+01 -.308E+02 0.179E-02 0.161E-02 -.475E-03 -.576E+02 -.964E+01 0.519E+03 0.438E+02 -.339E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.410E-03 -.286E-03 0.510E-03 0.271E+01 -.708E+01 -.758E+03 -.204E+02 0.887E+01 0.786E+03 0.177E+02 -.176E+01 -.281E+02 -.129E-02 -.151E-02 0.136E-02 0.327E+02 0.691E+01 -.109E+04 -.533E+02 0.954E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.866E-04 -.155E-02 -.110E-02 0.271E+01 -.708E+01 -.758E+03 -.204E+02 0.887E+01 0.786E+03 0.177E+02 -.176E+01 -.281E+02 -.129E-02 -.151E-02 0.136E-02 0.327E+02 0.691E+01 -.109E+04 -.533E+02 0.954E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.866E-04 -.155E-02 -.110E-02 0.229E+01 0.457E+00 -.786E+03 0.143E+02 0.230E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.132E-02 -.933E-03 -.104E-02 -.332E+02 0.958E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 -.269E-02 0.329E-02 -.477E-03 0.229E+01 0.457E+00 -.786E+03 0.143E+02 0.230E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.132E-02 -.933E-03 -.104E-02 -.332E+02 0.958E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 -.269E-02 0.329E-02 -.477E-03 -.324E+02 -.302E+02 -.110E+04 0.592E+02 0.334E+02 0.107E+04 -.268E+02 -.323E+01 0.324E+02 -.551E-02 0.599E-02 -.312E-02 0.572E+01 -.887E+01 -.395E+03 -.443E+01 0.242E+02 0.419E+03 -.128E+01 -.153E+02 -.248E+02 -.204E-02 0.122E-02 0.116E-02 -.324E+02 -.302E+02 -.110E+04 0.592E+02 0.334E+02 0.107E+04 -.268E+02 -.323E+01 0.324E+02 -.551E-02 0.599E-02 -.312E-02 0.572E+01 -.887E+01 -.395E+03 -.443E+01 0.242E+02 0.419E+03 -.128E+01 -.153E+02 -.248E+02 -.204E-02 0.122E-02 0.116E-02 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.296E+02 0.182E+01 -.635E+01 -.508E+01 -.802E-04 0.137E-03 0.351E-03 0.165E+01 0.120E+02 0.173E+03 0.757E-01 -.149E+02 -.178E+03 -.173E+01 0.285E+01 0.447E+01 0.156E-04 -.131E-03 -.567E-03 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.296E+02 0.182E+01 -.635E+01 -.508E+01 -.802E-04 0.137E-03 0.351E-03 0.165E+01 0.120E+02 0.173E+03 0.757E-01 -.149E+02 -.178E+03 -.173E+01 0.285E+01 0.447E+01 0.156E-04 -.131E-03 -.567E-03 -.494E+02 0.308E+02 -.454E+01 0.555E+02 -.352E+02 0.788E+01 -.614E+01 0.442E+01 -.331E+01 0.777E-04 -.937E-04 0.338E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.508E+01 0.226E+01 -.138E-03 0.441E-04 -.259E-03 -.494E+02 0.308E+02 -.454E+01 0.555E+02 -.352E+02 0.788E+01 -.614E+01 0.442E+01 -.331E+01 0.777E-04 -.937E-04 0.338E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.508E+01 0.226E+01 -.138E-03 0.441E-04 -.259E-03 0.561E+02 0.505E+02 0.581E+02 -.621E+02 -.554E+02 -.611E+02 0.597E+01 0.495E+01 0.296E+01 0.314E-03 0.402E-04 0.343E-03 -.348E+02 -.240E+02 0.114E+03 0.409E+02 0.279E+02 -.113E+03 -.607E+01 -.385E+01 -.307E+00 0.402E-04 0.115E-04 -.344E-03 0.561E+02 0.505E+02 0.581E+02 -.621E+02 -.554E+02 -.611E+02 0.597E+01 0.495E+01 0.296E+01 0.314E-03 0.402E-04 0.343E-03 -.348E+02 -.240E+02 0.114E+03 0.409E+02 0.279E+02 -.113E+03 -.607E+01 -.385E+01 -.307E+00 0.402E-04 0.115E-04 -.344E-03 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.227E+02 0.291E+01 -.736E+01 0.576E+00 0.277E-03 -.287E-03 0.287E-03 -.921E+01 0.226E+02 0.190E+03 0.985E+01 -.282E+02 -.195E+03 -.621E+00 0.551E+01 0.474E+01 -.186E-04 -.133E-03 -.488E-03 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.227E+02 0.291E+01 -.736E+01 0.576E+00 0.277E-03 -.287E-03 0.287E-03 -.921E+01 0.226E+02 0.190E+03 0.985E+01 -.282E+02 -.195E+03 -.621E+00 0.551E+01 0.474E+01 -.186E-04 -.133E-03 -.488E-03 -.685E+02 -.188E+02 0.730E+02 0.758E+02 0.201E+02 -.760E+02 -.730E+01 -.133E+01 0.300E+01 0.881E-04 -.152E-05 -.738E-04 0.571E+00 -.251E+01 0.161E+03 -.388E+01 0.305E+01 -.166E+03 0.332E+01 -.534E+00 0.466E+01 0.168E-03 0.293E-04 -.562E-04 -.685E+02 -.188E+02 0.730E+02 0.758E+02 0.201E+02 -.760E+02 -.730E+01 -.133E+01 0.300E+01 0.881E-04 -.152E-05 -.738E-04 0.571E+00 -.251E+01 0.161E+03 -.388E+01 0.305E+01 -.166E+03 0.332E+01 -.534E+00 0.466E+01 0.168E-03 0.293E-04 -.562E-04 0.296E+02 0.266E+02 0.824E+02 -.318E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.418E-04 -.549E-05 -.251E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.316E-03 -.102E-03 -.137E-03 0.296E+02 0.266E+02 0.824E+02 -.318E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.418E-04 -.549E-05 -.251E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.316E-03 -.102E-03 -.137E-03 0.274E+01 -.207E+02 -.406E+02 -.390E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 0.923E-05 -.596E-04 0.204E-03 0.162E+02 0.626E+02 -.148E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.840E-04 -.310E-04 0.562E-04 0.274E+01 -.207E+02 -.406E+02 -.390E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 0.923E-05 -.596E-04 0.204E-03 0.162E+02 0.626E+02 -.148E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.840E-04 -.310E-04 0.562E-04 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.400E+01 0.140E+01 -.321E-04 0.318E-04 0.104E-03 -.510E+02 -.198E+02 -.149E+03 0.573E+02 0.222E+02 0.146E+03 -.632E+01 -.244E+01 0.315E+01 0.111E-03 -.104E-03 0.621E-05 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.400E+01 0.140E+01 -.321E-04 0.318E-04 0.104E-03 -.510E+02 -.198E+02 -.149E+03 0.573E+02 0.222E+02 0.146E+03 -.632E+01 -.244E+01 0.315E+01 0.111E-03 -.104E-03 0.621E-05 0.474E+02 0.157E+02 -.106E+03 -.534E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.430E-04 -.116E-03 0.975E-04 0.525E+02 -.177E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 -.319E-04 0.155E-03 0.311E-04 0.474E+02 0.157E+02 -.106E+03 -.534E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.430E-04 -.116E-03 0.975E-04 0.525E+02 -.177E+02 -.147E+03 -.591E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 -.319E-04 0.155E-03 0.311E-04 -.321E+01 -.138E+02 -.482E+02 0.432E+01 0.177E+02 0.429E+02 -.113E+01 -.379E+01 0.523E+01 -.703E-05 -.336E-05 0.888E-04 -.131E+02 0.656E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.796E-01 0.744E+01 0.209E+01 -.959E-04 -.158E-03 -.931E-04 -.321E+01 -.138E+02 -.482E+02 0.432E+01 0.177E+02 0.429E+02 -.113E+01 -.379E+01 0.523E+01 -.703E-05 -.336E-05 0.888E-04 -.131E+02 0.656E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.796E-01 0.744E+01 0.209E+01 -.959E-04 -.158E-03 -.931E-04 0.577E+02 -.574E+02 -.208E+03 -.636E+02 0.632E+02 0.210E+03 0.588E+01 -.575E+01 -.193E+01 0.347E-04 -.132E-03 -.294E-03 0.387E+02 0.107E+02 -.337E+01 -.454E+02 -.123E+02 -.709E+00 0.664E+01 0.158E+01 0.405E+01 -.358E-04 0.967E-04 0.297E-03 0.577E+02 -.574E+02 -.208E+03 -.636E+02 0.632E+02 0.210E+03 0.588E+01 -.575E+01 -.193E+01 0.347E-04 -.132E-03 -.294E-03 0.387E+02 0.107E+02 -.337E+01 -.454E+02 -.123E+02 -.709E+00 0.664E+01 0.158E+01 0.405E+01 -.358E-04 0.967E-04 0.297E-03 -.637E+01 0.531E+02 -.246E+03 0.699E+01 -.588E+02 0.253E+03 -.639E+00 0.573E+01 -.617E+01 0.315E-04 -.151E-03 0.642E-04 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.403E-05 0.642E-05 0.274E-03 -.637E+01 0.531E+02 -.246E+03 0.699E+01 -.588E+02 0.253E+03 -.639E+00 0.573E+01 -.617E+01 0.315E-04 -.151E-03 0.642E-04 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.403E-05 0.642E-05 0.274E-03 ----------------------------------------------------------------------------------------------- 0.519E+00 0.362E+02 0.151E+03 0.384E-12 0.668E-12 -.293E-11 -.507E+00 -.362E+02 -.151E+03 -.645E-02 0.860E-02 -.137E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20472 -0.13078 15.13998 0.009331 -0.007499 -0.009460 3.40052 4.81951 15.13998 0.009331 -0.007499 -0.009460 6.93643 9.14071 21.22310 -0.005770 -0.013439 -0.002410 3.33120 4.19042 21.22310 -0.005770 -0.013439 -0.002410 3.23848 8.19476 19.00922 0.007741 -0.029393 0.000010 3.83851 1.51254 12.62898 0.013154 -0.052513 -0.001862 6.84371 3.24446 19.00922 0.007741 -0.029393 0.000010 0.23327 6.46283 12.62898 0.013154 -0.052513 -0.001862 0.87764 2.45508 18.78815 -0.011129 0.006427 0.002103 6.34627 7.39850 12.30764 -0.025254 0.029453 0.003665 4.48288 7.40537 18.78815 -0.011129 0.006427 0.002103 2.74103 2.44821 12.30764 -0.025254 0.029453 0.003665 3.31848 8.73914 20.48170 -0.003546 -0.004150 0.000939 3.92291 0.35481 11.77397 0.006895 -0.007223 -0.003559 6.92371 3.78885 20.48170 -0.003546 -0.004150 0.000939 0.31768 5.30511 11.77397 0.006895 -0.007223 -0.003559 3.11181 9.34401 18.14261 -0.004037 0.010074 -0.007227 3.59289 0.99356 14.09924 -0.003692 0.002802 0.011763 6.71704 4.39371 18.14261 -0.004037 0.010074 -0.007227 -0.01235 5.94386 14.09924 -0.003692 0.002802 0.011763 2.07427 7.27865 18.94785 0.003882 0.014766 -0.003486 5.13990 2.27885 12.70550 0.029829 0.018533 0.005650 5.67951 2.32836 18.94785 0.003882 0.014766 -0.003486 1.53467 7.22915 12.70550 0.029829 0.018533 0.005650 1.13717 0.61533 16.57198 0.010432 -0.002244 0.007701 5.44322 8.78680 14.21102 0.025046 -0.024751 -0.014979 4.74241 5.56562 16.57198 0.010432 -0.002244 0.007701 1.83799 3.83650 14.21102 0.025046 -0.024751 -0.014979 1.86219 5.14642 16.64060 -0.040973 -0.039798 -0.021508 4.91093 4.60166 13.88404 -0.003310 0.026553 0.020710 5.46742 0.19612 16.64060 -0.040973 -0.039798 -0.021508 1.30569 9.55195 13.88404 -0.003310 0.026553 0.020710 0.54214 7.71275 15.88369 0.001308 0.018776 0.029520 6.72013 1.88422 14.64936 0.025413 0.018169 -0.020777 4.14737 2.76245 15.88369 0.001308 0.018776 0.029520 3.11490 6.83452 14.64936 0.025413 0.018169 -0.020777 1.26140 0.58916 20.65571 -0.027454 0.019394 -0.030853 1.23912 7.88095 21.99205 -0.020041 -0.001698 0.007279 4.86663 5.53945 20.65571 -0.027454 0.019394 -0.030853 4.84435 2.93066 21.99205 -0.020041 -0.001698 0.007279 1.75560 5.50489 20.76563 0.026234 0.008657 0.003531 1.83182 2.91698 21.98227 0.001371 -0.036083 -0.005359 5.36083 0.55459 20.76563 0.026234 0.008657 0.003531 5.43706 7.86728 21.98227 0.001371 -0.036083 -0.005359 3.42107 5.12405 23.15018 0.012070 -0.026512 0.009673 3.29855 3.38485 19.39248 -0.001848 -0.002337 -0.015602 7.02630 0.17376 23.15018 0.012070 -0.026512 0.009673 6.90379 8.33514 19.39248 -0.001848 -0.002337 -0.015602 0.93692 1.34736 17.18202 0.000383 -0.001687 -0.001969 5.77552 8.25316 13.37427 -0.001190 0.003537 0.015760 4.54215 6.29766 17.18202 0.000383 -0.001687 -0.001969 2.17029 3.30286 13.37427 -0.001190 0.003537 0.015760 1.86022 0.10371 16.98417 -0.004555 0.005593 -0.000128 4.75928 9.44036 13.91202 -0.012690 0.011489 -0.006959 5.46545 5.05400 16.98417 -0.004555 0.005593 -0.000128 1.15405 4.49006 13.91202 -0.012690 0.011489 -0.006959 1.14812 4.57914 16.28938 0.044921 0.029530 0.019355 5.76303 5.12757 13.91946 -0.002169 -0.005436 -0.004464 4.75336 9.52943 16.28938 0.044921 0.029530 0.019355 2.15779 0.17728 13.91946 -0.002169 -0.005436 -0.004464 1.48413 6.05547 16.55792 0.003528 0.003318 0.003835 5.01037 3.83815 13.24347 0.008900 -0.009581 -0.014115 5.08937 1.10517 16.55792 0.003528 0.003318 0.003835 1.40514 8.78845 13.24347 0.008900 -0.009581 -0.014115 1.44092 7.87184 15.51106 0.009923 0.001066 -0.006268 6.11875 1.99272 13.80518 0.002135 -0.002960 0.013741 5.04615 2.92155 15.51106 0.009923 0.001066 -0.006268 2.51351 6.94301 13.80518 0.002135 -0.002960 0.013741 0.18805 7.02982 15.18053 -0.005331 -0.014681 -0.018298 0.34235 2.36503 14.43981 -0.026582 -0.015597 0.013444 3.79328 2.07953 15.18053 -0.005331 -0.014681 -0.018298 3.94759 7.31533 14.43981 -0.026582 -0.015597 0.013444 1.10509 1.18144 19.85548 0.004642 -0.010981 0.033130 1.20358 6.94554 21.65549 -0.004408 -0.000130 -0.002069 4.71033 6.13173 19.85548 0.004642 -0.010981 0.033130 4.80881 1.99524 21.65549 -0.004408 -0.000130 -0.002069 2.08130 0.06001 20.45757 0.018714 -0.010064 -0.000659 2.08095 8.19731 21.55844 0.010336 0.007114 -0.004287 5.68654 5.01030 20.45757 0.018714 -0.010064 -0.000659 5.68618 3.24702 21.55844 0.010336 0.007114 -0.004287 0.94775 4.95923 20.54651 -0.027752 -0.011004 -0.008043 0.98306 3.21534 21.56010 -0.002591 0.006110 -0.004158 4.55298 0.00894 20.54651 -0.027752 -0.011004 -0.008043 4.58829 8.16564 21.56010 -0.002591 0.006110 -0.004158 1.92331 6.10000 19.95265 -0.006120 0.004633 -0.004514 1.83789 1.96562 21.70044 -0.000402 0.034799 0.004405 5.52855 1.14970 19.95265 -0.006120 0.004633 -0.004514 5.44313 6.91592 21.70044 -0.000402 0.034799 0.004405 2.73534 5.76891 23.39365 -0.018861 0.023190 -0.001502 2.47789 3.18050 18.88508 0.002680 0.003833 0.011979 6.34058 0.81862 23.39365 -0.018861 0.023190 -0.001502 6.08313 8.13079 18.88508 0.002680 0.003833 0.011979 -0.13429 -0.47390 23.87457 -0.016093 0.017330 -0.011617 0.47981 7.99083 18.90428 -0.003068 0.004616 0.007942 3.47095 4.47639 23.87457 -0.016093 0.017330 -0.011617 4.08505 3.04053 18.90428 -0.003068 0.004616 0.007942 ----------------------------------------------------------------------------------- total drift: 0.005799 -0.003397 -0.001748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7895532125 eV energy without entropy= -504.7895532120 energy(sigma->0) = -504.78955321 d Force = 0.2972918E-03[-0.329E-04, 0.627E-03] d Energy = 0.3043258E-03-0.703E-05 d Force =-0.8486294E+01[-0.848E+01,-0.849E+01] d Ewald =-0.8486295E+01 0.914E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2531150E-04 (-0.1457847E-02) number of electron 320.0000004 magnetization augmentation part 24.2918017 magnetization free energy = -0.499471914690E+03 energy without entropy= -0.499471914689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2927846E-04 (-0.3110477E-04) number of electron 320.0000004 magnetization augmentation part 24.2918797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.499471943968E+03 energy without entropy= -0.499471943968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1316090E-05 (-0.5270658E-06) number of electron 320.0000004 magnetization augmentation part 24.2918797 magnetization free energy = -0.499471942652E+03 energy without entropy= -0.499471942652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6469 2 -41.6469 3 -44.6174 4 -44.6174 5-100.0809 6 -96.0312 7-100.0809 8 -96.0312 9 -79.8458 10 -75.7022 11 -79.8458 12 -75.7022 13 -80.1807 14 -75.2948 15 -80.1807 16 -75.2948 17 -79.4156 18 -76.1735 19 -79.4156 20 -76.1735 21 -79.7635 22 -75.9413 23 -79.7635 24 -75.9413 25 -78.5569 26 -77.0954 27 -78.5569 28 -77.0954 29 -78.4406 30 -76.6484 31 -78.4406 32 -76.6484 33 -77.5596 34 -77.3004 35 -77.5596 36 -77.3004 37 -80.7542 38 -80.7365 39 -80.7542 40 -80.7365 41 -80.7127 42 -80.5629 43 -80.7127 44 -80.5629 45 -81.6562 46 -79.9000 47 -81.6562 48 -79.9000 49 -42.4917 50 -39.3715 51 -42.4917 52 -39.3715 53 -42.3291 54 -40.5267 55 -42.3291 56 -40.5267 57 -42.2941 58 -39.8396 59 -42.2941 60 -39.8396 61 -41.9076 62 -39.7686 63 -41.9076 64 -39.7686 65 -41.3861 66 -39.7040 67 -41.3861 68 -39.7040 69 -40.0367 70 -41.0176 71 -40.0367 72 -41.0176 73 -43.7393 74 -44.1793 75 -43.7393 76 -44.1793 77 -44.1248 78 -44.1291 79 -44.1248 80 -44.1291 81 -44.0481 82 -44.0930 83 -44.0481 84 -44.0930 85 -43.4607 86 -44.0304 87 -43.4607 88 -44.0304 89 -45.5142 90 -43.2885 91 -45.5142 92 -43.2885 93 -45.4747 94 -43.2418 95 -45.4747 96 -43.2418 E-fermi : -1.7129 XC(G=0): -4.2275 alpha+bet : -3.1374 Fermi energy: -1.7128679348 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5279 2.00000 2 -28.5099 2.00000 3 -26.3593 2.00000 4 -26.3500 2.00000 5 -25.7238 2.00000 6 -25.6287 2.00000 7 -25.5241 2.00000 8 -25.4428 2.00000 9 -25.4186 2.00000 10 -25.1895 2.00000 11 -25.0661 2.00000 12 -25.0189 2.00000 13 -24.6211 2.00000 14 -24.6140 2.00000 15 -24.4470 2.00000 16 -24.4250 2.00000 17 -24.3848 2.00000 18 -24.3672 2.00000 19 -24.3285 2.00000 20 -24.3148 2.00000 21 -24.1482 2.00000 22 -24.0441 2.00000 23 -23.3215 2.00000 24 -23.2966 2.00000 25 -23.1621 2.00000 26 -23.1597 2.00000 27 -22.1843 2.00000 28 -22.1842 2.00000 29 -21.8332 2.00000 30 -21.8251 2.00000 31 -21.6281 2.00000 32 -21.5449 2.00000 33 -21.3087 2.00000 34 -21.1982 2.00000 35 -20.3813 2.00000 36 -20.3174 2.00000 37 -20.2963 2.00000 38 -20.2666 2.00000 39 -20.1054 2.00000 40 -20.0317 2.00000 41 -14.8419 2.00000 42 -14.4461 2.00000 43 -14.2183 2.00000 44 -14.1951 2.00000 45 -13.8622 2.00000 46 -13.7349 2.00000 47 -13.4680 2.00000 48 -13.1361 2.00000 49 -12.9611 2.00000 50 -12.8356 2.00000 51 -12.8261 2.00000 52 -12.8113 2.00000 53 -12.5998 2.00000 54 -12.5691 2.00000 55 -12.0632 2.00000 56 -11.8586 2.00000 57 -11.7759 2.00000 58 -11.6393 2.00000 59 -11.5851 2.00000 60 -11.3375 2.00000 61 -11.3086 2.00000 62 -11.2252 2.00000 63 -11.0367 2.00000 64 -10.8645 2.00000 65 -10.8194 2.00000 66 -10.7226 2.00000 67 -10.7038 2.00000 68 -10.6944 2.00000 69 -10.5894 2.00000 70 -10.4762 2.00000 71 -10.4022 2.00000 72 -10.2383 2.00000 73 -10.1687 2.00000 74 -10.0571 2.00000 75 -10.0340 2.00000 76 -10.0235 2.00000 77 -9.9824 2.00000 78 -9.7776 2.00000 79 -9.7613 2.00000 80 -9.7509 2.00000 81 -9.7368 2.00000 82 -9.6156 2.00000 83 -9.6089 2.00000 84 -9.4928 2.00000 85 -9.1752 2.00000 86 -8.8819 2.00000 87 -8.7266 2.00000 88 -8.6894 2.00000 89 -8.5095 2.00000 90 -8.4908 2.00000 91 -8.4840 2.00000 92 -8.3621 2.00000 93 -8.3561 2.00000 94 -8.3191 2.00000 95 -8.2156 2.00000 96 -8.1662 2.00000 97 -8.0951 2.00000 98 -8.0910 2.00000 99 -7.9750 2.00000 100 -7.9697 2.00000 101 -7.9066 2.00000 102 -7.9033 2.00000 103 -7.8954 2.00000 104 -7.8436 2.00000 105 -7.8196 2.00000 106 -7.8176 2.00000 107 -7.7524 2.00000 108 -7.7409 2.00000 109 -7.7238 2.00000 110 -7.5210 2.00000 111 -7.5198 2.00000 112 -7.4851 2.00000 113 -7.4520 2.00000 114 -7.3217 2.00000 115 -7.1443 2.00000 116 -6.9441 2.00000 117 -6.8027 2.00000 118 -6.7805 2.00000 119 -6.7657 2.00000 120 -6.7236 2.00000 121 -6.7111 2.00000 122 -6.6788 2.00000 123 -6.4944 2.00000 124 -6.4923 2.00000 125 -6.3381 2.00000 126 -6.3264 2.00000 127 -6.2334 2.00000 128 -6.2313 2.00000 129 -6.1828 2.00000 130 -6.0559 2.00000 131 -6.0412 2.00000 132 -5.9798 2.00000 133 -5.3902 2.00000 134 -5.3314 2.00000 135 -5.3286 2.00000 136 -5.2171 2.00000 137 -5.0481 2.00000 138 -4.9864 2.00000 139 -4.8574 2.00000 140 -4.7701 2.00000 141 -4.5164 2.00000 142 -4.4885 2.00000 143 -4.4339 2.00000 144 -4.2901 2.00000 145 -4.2725 2.00000 146 -4.1600 2.00000 147 -3.9330 2.00000 148 -3.9102 2.00000 149 -3.8086 2.00000 150 -3.8052 2.00000 151 -3.7032 2.00000 152 -3.6821 2.00000 153 -3.5630 2.00000 154 -3.4304 2.00000 155 -2.4687 2.00000 156 -2.4071 2.00000 157 -2.2488 2.00000 158 -2.1469 2.00000 159 -1.9472 2.00000 160 -1.9214 2.00000 161 -1.5071 0.00000 162 -0.2880 0.00000 163 -0.0016 0.00000 164 0.3629 0.00000 165 1.0313 0.00000 166 1.2518 0.00000 167 1.5162 0.00000 168 1.8456 0.00000 169 1.9640 0.00000 170 1.9786 0.00000 171 1.9911 0.00000 172 2.2469 0.00000 173 2.4574 0.00000 174 2.5029 0.00000 175 2.6866 0.00000 176 2.7681 0.00000 177 2.8683 0.00000 178 2.9513 0.00000 179 2.9893 0.00000 180 3.0096 0.00000 181 3.0192 0.00000 182 3.1721 0.00000 183 3.2021 0.00000 184 3.2875 0.00000 185 3.3859 0.00000 186 3.4714 0.00000 187 3.5526 0.00000 188 3.7475 0.00000 189 3.7633 0.00000 190 3.7938 0.00000 191 3.8049 0.00000 192 3.9425 0.00000 193 4.1198 0.00000 194 4.1339 0.00000 195 4.1524 0.00000 196 4.2098 0.00000 197 4.2770 0.00000 198 4.4757 0.00000 199 4.5246 0.00000 200 4.6123 0.00000 201 4.7199 0.00000 202 4.9792 0.00000 203 4.9799 0.00000 204 5.0467 0.00000 205 5.1674 0.00000 206 5.2363 0.00000 207 5.2874 0.00000 208 5.2886 0.00000 209 5.3337 0.00000 210 5.3502 0.00000 211 5.4740 0.00000 212 5.5025 0.00000 213 5.5587 0.00000 214 5.5828 0.00000 215 5.6535 0.00000 216 5.6563 0.00000 217 5.7478 0.00000 218 5.7945 0.00000 219 5.8065 0.00000 220 5.8680 0.00000 221 5.8888 0.00000 222 5.9627 0.00000 223 5.9827 0.00000 224 6.0658 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5213 2.00000 2 -28.5123 2.00000 3 -26.3566 2.00000 4 -26.3519 2.00000 5 -25.7052 2.00000 6 -25.6597 2.00000 7 -25.5006 2.00000 8 -25.4616 2.00000 9 -25.3723 2.00000 10 -25.2584 2.00000 11 -25.0589 2.00000 12 -25.0362 2.00000 13 -24.6743 2.00000 14 -24.6626 2.00000 15 -24.4409 2.00000 16 -24.4362 2.00000 17 -24.4297 2.00000 18 -24.4220 2.00000 19 -24.2148 2.00000 20 -24.1826 2.00000 21 -24.1251 2.00000 22 -24.0473 2.00000 23 -23.3166 2.00000 24 -23.3040 2.00000 25 -23.1614 2.00000 26 -23.1602 2.00000 27 -22.1814 2.00000 28 -22.1810 2.00000 29 -21.8616 2.00000 30 -21.8606 2.00000 31 -21.5827 2.00000 32 -21.5408 2.00000 33 -21.2728 2.00000 34 -21.2206 2.00000 35 -20.3637 2.00000 36 -20.3262 2.00000 37 -20.2991 2.00000 38 -20.2897 2.00000 39 -20.0815 2.00000 40 -20.0447 2.00000 41 -14.8143 2.00000 42 -14.6375 2.00000 43 -14.2128 2.00000 44 -14.2007 2.00000 45 -13.8657 2.00000 46 -13.7871 2.00000 47 -13.3262 2.00000 48 -13.2621 2.00000 49 -13.0827 2.00000 50 -13.0274 2.00000 51 -12.7801 2.00000 52 -12.7521 2.00000 53 -12.5697 2.00000 54 -12.5064 2.00000 55 -11.9799 2.00000 56 -11.9318 2.00000 57 -11.6026 2.00000 58 -11.5279 2.00000 59 -11.4908 2.00000 60 -11.2855 2.00000 61 -11.2593 2.00000 62 -11.2354 2.00000 63 -10.9835 2.00000 64 -10.8766 2.00000 65 -10.8204 2.00000 66 -10.7750 2.00000 67 -10.7391 2.00000 68 -10.6453 2.00000 69 -10.5755 2.00000 70 -10.4861 2.00000 71 -10.2922 2.00000 72 -10.2203 2.00000 73 -10.1094 2.00000 74 -10.0774 2.00000 75 -10.0381 2.00000 76 -10.0002 2.00000 77 -9.9720 2.00000 78 -9.9716 2.00000 79 -9.7720 2.00000 80 -9.7564 2.00000 81 -9.6950 2.00000 82 -9.5881 2.00000 83 -9.5598 2.00000 84 -9.4611 2.00000 85 -9.1292 2.00000 86 -8.8872 2.00000 87 -8.8126 2.00000 88 -8.7111 2.00000 89 -8.5761 2.00000 90 -8.5491 2.00000 91 -8.3960 2.00000 92 -8.3663 2.00000 93 -8.3198 2.00000 94 -8.2869 2.00000 95 -8.2103 2.00000 96 -8.1325 2.00000 97 -8.1029 2.00000 98 -8.0948 2.00000 99 -8.0582 2.00000 100 -8.0330 2.00000 101 -8.0120 2.00000 102 -7.9735 2.00000 103 -7.9360 2.00000 104 -7.8304 2.00000 105 -7.8136 2.00000 106 -7.7606 2.00000 107 -7.7465 2.00000 108 -7.7038 2.00000 109 -7.6548 2.00000 110 -7.5425 2.00000 111 -7.4988 2.00000 112 -7.4965 2.00000 113 -7.4590 2.00000 114 -7.4489 2.00000 115 -7.0785 2.00000 116 -7.0333 2.00000 117 -6.8293 2.00000 118 -6.8185 2.00000 119 -6.7344 2.00000 120 -6.7158 2.00000 121 -6.6891 2.00000 122 -6.6432 2.00000 123 -6.4230 2.00000 124 -6.4097 2.00000 125 -6.3461 2.00000 126 -6.3324 2.00000 127 -6.2890 2.00000 128 -6.2060 2.00000 129 -6.1815 2.00000 130 -6.1652 2.00000 131 -6.0946 2.00000 132 -6.0705 2.00000 133 -5.4021 2.00000 134 -5.3721 2.00000 135 -5.3121 2.00000 136 -5.2278 2.00000 137 -5.0230 2.00000 138 -4.9873 2.00000 139 -4.8401 2.00000 140 -4.8039 2.00000 141 -4.5078 2.00000 142 -4.5059 2.00000 143 -4.3739 2.00000 144 -4.3172 2.00000 145 -4.2784 2.00000 146 -4.2354 2.00000 147 -3.9469 2.00000 148 -3.9398 2.00000 149 -3.7884 2.00000 150 -3.7741 2.00000 151 -3.7047 2.00000 152 -3.7030 2.00000 153 -3.5195 2.00000 154 -3.4535 2.00000 155 -2.4398 2.00000 156 -2.4106 2.00000 157 -2.2198 2.00000 158 -2.1695 2.00000 159 -1.9478 2.00000 160 -1.9356 2.00000 161 -1.1594 0.00000 162 -0.4475 0.00000 163 0.3439 0.00000 164 0.4574 0.00000 165 0.7433 0.00000 166 1.1760 0.00000 167 1.4973 0.00000 168 1.6393 0.00000 169 1.8103 0.00000 170 1.8576 0.00000 171 2.1872 0.00000 172 2.3506 0.00000 173 2.4716 0.00000 174 2.4813 0.00000 175 2.5895 0.00000 176 2.7319 0.00000 177 2.7832 0.00000 178 2.9133 0.00000 179 3.0801 0.00000 180 3.0869 0.00000 181 3.1296 0.00000 182 3.1617 0.00000 183 3.3038 0.00000 184 3.3792 0.00000 185 3.3836 0.00000 186 3.4870 0.00000 187 3.5300 0.00000 188 3.6779 0.00000 189 3.7850 0.00000 190 3.8321 0.00000 191 3.9035 0.00000 192 4.0424 0.00000 193 4.1977 0.00000 194 4.2492 0.00000 195 4.3097 0.00000 196 4.3699 0.00000 197 4.4458 0.00000 198 4.5211 0.00000 199 4.6285 0.00000 200 4.6408 0.00000 201 4.8118 0.00000 202 4.8159 0.00000 203 4.8813 0.00000 204 4.9936 0.00000 205 5.0250 0.00000 206 5.1186 0.00000 207 5.1538 0.00000 208 5.2228 0.00000 209 5.2960 0.00000 210 5.4034 0.00000 211 5.4277 0.00000 212 5.4931 0.00000 213 5.5460 0.00000 214 5.5654 0.00000 215 5.6587 0.00000 216 5.6764 0.00000 217 5.7488 0.00000 218 5.7917 0.00000 219 5.8013 0.00000 220 5.8482 0.00000 221 5.9087 0.00000 222 5.9361 0.00000 223 6.0251 0.00000 224 6.0379 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5190 2.00000 2 -28.5190 2.00000 3 -26.3546 2.00000 4 -26.3546 2.00000 5 -25.6710 2.00000 6 -25.6710 2.00000 7 -25.5407 2.00000 8 -25.5407 2.00000 9 -25.2213 2.00000 10 -25.2213 2.00000 11 -25.0787 2.00000 12 -25.0787 2.00000 13 -24.6160 2.00000 14 -24.6160 2.00000 15 -24.4360 2.00000 16 -24.4360 2.00000 17 -24.3753 2.00000 18 -24.3753 2.00000 19 -24.3227 2.00000 20 -24.3227 2.00000 21 -24.0915 2.00000 22 -24.0915 2.00000 23 -23.3095 2.00000 24 -23.3095 2.00000 25 -23.1610 2.00000 26 -23.1610 2.00000 27 -22.1843 2.00000 28 -22.1843 2.00000 29 -21.8306 2.00000 30 -21.8306 2.00000 31 -21.5843 2.00000 32 -21.5843 2.00000 33 -21.2578 2.00000 34 -21.2578 2.00000 35 -20.3455 2.00000 36 -20.3455 2.00000 37 -20.2804 2.00000 38 -20.2804 2.00000 39 -20.0697 2.00000 40 -20.0697 2.00000 41 -14.6962 2.00000 42 -14.6962 2.00000 43 -14.2069 2.00000 44 -14.2069 2.00000 45 -13.6268 2.00000 46 -13.6268 2.00000 47 -13.4359 2.00000 48 -13.4359 2.00000 49 -12.9083 2.00000 50 -12.9083 2.00000 51 -12.8099 2.00000 52 -12.8099 2.00000 53 -12.6261 2.00000 54 -12.6261 2.00000 55 -11.9118 2.00000 56 -11.9118 2.00000 57 -11.6508 2.00000 58 -11.6508 2.00000 59 -11.4877 2.00000 60 -11.4877 2.00000 61 -11.2914 2.00000 62 -11.2914 2.00000 63 -10.9240 2.00000 64 -10.9240 2.00000 65 -10.7788 2.00000 66 -10.7788 2.00000 67 -10.7520 2.00000 68 -10.7520 2.00000 69 -10.5718 2.00000 70 -10.5718 2.00000 71 -10.2948 2.00000 72 -10.2948 2.00000 73 -10.0887 2.00000 74 -10.0887 2.00000 75 -10.0269 2.00000 76 -10.0269 2.00000 77 -9.8364 2.00000 78 -9.8364 2.00000 79 -9.7363 2.00000 80 -9.7363 2.00000 81 -9.7048 2.00000 82 -9.7048 2.00000 83 -9.5774 2.00000 84 -9.5774 2.00000 85 -8.9974 2.00000 86 -8.9974 2.00000 87 -8.7038 2.00000 88 -8.7038 2.00000 89 -8.5145 2.00000 90 -8.5145 2.00000 91 -8.4513 2.00000 92 -8.4513 2.00000 93 -8.3298 2.00000 94 -8.3298 2.00000 95 -8.1568 2.00000 96 -8.1568 2.00000 97 -8.0966 2.00000 98 -8.0966 2.00000 99 -8.0169 2.00000 100 -8.0169 2.00000 101 -7.9532 2.00000 102 -7.9532 2.00000 103 -7.8485 2.00000 104 -7.8485 2.00000 105 -7.7606 2.00000 106 -7.7606 2.00000 107 -7.7315 2.00000 108 -7.7315 2.00000 109 -7.5725 2.00000 110 -7.5725 2.00000 111 -7.4812 2.00000 112 -7.4812 2.00000 113 -7.4558 2.00000 114 -7.4558 2.00000 115 -7.0922 2.00000 116 -7.0922 2.00000 117 -6.8772 2.00000 118 -6.8772 2.00000 119 -6.7099 2.00000 120 -6.7099 2.00000 121 -6.6788 2.00000 122 -6.6788 2.00000 123 -6.4470 2.00000 124 -6.4470 2.00000 125 -6.3088 2.00000 126 -6.3088 2.00000 127 -6.2110 2.00000 128 -6.2110 2.00000 129 -6.1574 2.00000 130 -6.1574 2.00000 131 -6.0166 2.00000 132 -6.0166 2.00000 133 -5.3382 2.00000 134 -5.3382 2.00000 135 -5.2661 2.00000 136 -5.2661 2.00000 137 -5.0305 2.00000 138 -5.0305 2.00000 139 -4.8068 2.00000 140 -4.8068 2.00000 141 -4.4916 2.00000 142 -4.4916 2.00000 143 -4.3366 2.00000 144 -4.3366 2.00000 145 -4.2657 2.00000 146 -4.2657 2.00000 147 -3.9369 2.00000 148 -3.9369 2.00000 149 -3.7748 2.00000 150 -3.7748 2.00000 151 -3.7233 2.00000 152 -3.7233 2.00000 153 -3.4895 2.00000 154 -3.4895 2.00000 155 -2.4296 2.00000 156 -2.4296 2.00000 157 -2.1977 2.00000 158 -2.1977 2.00000 159 -1.9399 2.00000 160 -1.9399 2.00000 161 -1.0832 0.00000 162 -1.0832 0.00000 163 0.4082 0.00000 164 0.4082 0.00000 165 1.2309 0.00000 166 1.2309 0.00000 167 1.5765 0.00000 168 1.5765 0.00000 169 1.9047 0.00000 170 1.9047 0.00000 171 2.1677 0.00000 172 2.1677 0.00000 173 2.4837 0.00000 174 2.4837 0.00000 175 2.6566 0.00000 176 2.6566 0.00000 177 2.9024 0.00000 178 2.9024 0.00000 179 3.0110 0.00000 180 3.0110 0.00000 181 3.1080 0.00000 182 3.1080 0.00000 183 3.2355 0.00000 184 3.2355 0.00000 185 3.4289 0.00000 186 3.4289 0.00000 187 3.5971 0.00000 188 3.5971 0.00000 189 3.7360 0.00000 190 3.7360 0.00000 191 3.9294 0.00000 192 3.9294 0.00000 193 4.2828 0.00000 194 4.2828 0.00000 195 4.3975 0.00000 196 4.3975 0.00000 197 4.4986 0.00000 198 4.4986 0.00000 199 4.6120 0.00000 200 4.6120 0.00000 201 4.7798 0.00000 202 4.7798 0.00000 203 4.9407 0.00000 204 4.9407 0.00000 205 5.0099 0.00000 206 5.0099 0.00000 207 5.1998 0.00000 208 5.1998 0.00000 209 5.2285 0.00000 210 5.2285 0.00000 211 5.4510 0.00000 212 5.4510 0.00000 213 5.5329 0.00000 214 5.5329 0.00000 215 5.6217 0.00000 216 5.6217 0.00000 217 5.7085 0.00000 218 5.7085 0.00000 219 5.8425 0.00000 220 5.8425 0.00000 221 5.9256 0.00000 222 5.9256 0.00000 223 5.9861 0.00000 224 5.9861 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5169 2.00000 2 -28.5166 2.00000 3 -26.3553 2.00000 4 -26.3530 2.00000 5 -25.6650 2.00000 6 -25.6524 2.00000 7 -25.5640 2.00000 8 -25.5563 2.00000 9 -25.2196 2.00000 10 -25.1973 2.00000 11 -25.1018 2.00000 12 -25.0912 2.00000 13 -24.6795 2.00000 14 -24.6758 2.00000 15 -24.4358 2.00000 16 -24.4353 2.00000 17 -24.4323 2.00000 18 -24.4206 2.00000 19 -24.2015 2.00000 20 -24.2004 2.00000 21 -24.0814 2.00000 22 -24.0783 2.00000 23 -23.3173 2.00000 24 -23.3028 2.00000 25 -23.1624 2.00000 26 -23.1601 2.00000 27 -22.1833 2.00000 28 -22.1792 2.00000 29 -21.8693 2.00000 30 -21.8582 2.00000 31 -21.5710 2.00000 32 -21.5391 2.00000 33 -21.2777 2.00000 34 -21.2235 2.00000 35 -20.3652 2.00000 36 -20.3276 2.00000 37 -20.2948 2.00000 38 -20.2909 2.00000 39 -20.0884 2.00000 40 -20.0377 2.00000 41 -14.7675 2.00000 42 -14.7201 2.00000 43 -14.2152 2.00000 44 -14.1984 2.00000 45 -13.7430 2.00000 46 -13.7211 2.00000 47 -13.4087 2.00000 48 -13.3610 2.00000 49 -13.0830 2.00000 50 -13.0439 2.00000 51 -12.8094 2.00000 52 -12.7439 2.00000 53 -12.5476 2.00000 54 -12.5427 2.00000 55 -11.8645 2.00000 56 -11.7774 2.00000 57 -11.6882 2.00000 58 -11.6579 2.00000 59 -11.4514 2.00000 60 -11.3256 2.00000 61 -11.3029 2.00000 62 -11.1452 2.00000 63 -10.9783 2.00000 64 -10.8906 2.00000 65 -10.8126 2.00000 66 -10.8084 2.00000 67 -10.7551 2.00000 68 -10.6644 2.00000 69 -10.6055 2.00000 70 -10.4433 2.00000 71 -10.2444 2.00000 72 -10.2201 2.00000 73 -10.0832 2.00000 74 -10.0812 2.00000 75 -10.0365 2.00000 76 -9.9940 2.00000 77 -9.9830 2.00000 78 -9.9420 2.00000 79 -9.7376 2.00000 80 -9.6895 2.00000 81 -9.6888 2.00000 82 -9.6780 2.00000 83 -9.5522 2.00000 84 -9.5339 2.00000 85 -9.0786 2.00000 86 -9.0273 2.00000 87 -8.7539 2.00000 88 -8.7416 2.00000 89 -8.6208 2.00000 90 -8.5597 2.00000 91 -8.3971 2.00000 92 -8.3733 2.00000 93 -8.2922 2.00000 94 -8.2866 2.00000 95 -8.1726 2.00000 96 -8.1719 2.00000 97 -8.1070 2.00000 98 -8.1019 2.00000 99 -8.0574 2.00000 100 -8.0498 2.00000 101 -7.9862 2.00000 102 -7.9729 2.00000 103 -7.8838 2.00000 104 -7.8512 2.00000 105 -7.7748 2.00000 106 -7.7550 2.00000 107 -7.6681 2.00000 108 -7.6594 2.00000 109 -7.5911 2.00000 110 -7.5620 2.00000 111 -7.5587 2.00000 112 -7.4731 2.00000 113 -7.4550 2.00000 114 -7.4119 2.00000 115 -7.1798 2.00000 116 -7.0331 2.00000 117 -6.9854 2.00000 118 -6.7634 2.00000 119 -6.7364 2.00000 120 -6.7226 2.00000 121 -6.6743 2.00000 122 -6.6454 2.00000 123 -6.4700 2.00000 124 -6.3823 2.00000 125 -6.3536 2.00000 126 -6.2855 2.00000 127 -6.2673 2.00000 128 -6.2254 2.00000 129 -6.1830 2.00000 130 -6.1723 2.00000 131 -6.0832 2.00000 132 -6.0732 2.00000 133 -5.4303 2.00000 134 -5.3467 2.00000 135 -5.3000 2.00000 136 -5.2050 2.00000 137 -5.0278 2.00000 138 -4.9661 2.00000 139 -4.8509 2.00000 140 -4.8368 2.00000 141 -4.5417 2.00000 142 -4.4317 2.00000 143 -4.3976 2.00000 144 -4.3361 2.00000 145 -4.2584 2.00000 146 -4.2388 2.00000 147 -3.9470 2.00000 148 -3.9328 2.00000 149 -3.8274 2.00000 150 -3.7473 2.00000 151 -3.7167 2.00000 152 -3.7139 2.00000 153 -3.5010 2.00000 154 -3.4517 2.00000 155 -2.4503 2.00000 156 -2.4093 2.00000 157 -2.2275 2.00000 158 -2.1563 2.00000 159 -1.9480 2.00000 160 -1.9311 2.00000 161 -0.8884 0.00000 162 -0.7475 0.00000 163 0.2226 0.00000 164 0.3159 0.00000 165 0.9364 0.00000 166 1.0797 0.00000 167 1.5343 0.00000 168 1.6918 0.00000 169 2.0562 0.00000 170 2.0991 0.00000 171 2.1605 0.00000 172 2.2999 0.00000 173 2.4730 0.00000 174 2.5598 0.00000 175 2.6608 0.00000 176 2.6759 0.00000 177 2.8306 0.00000 178 2.9268 0.00000 179 2.9987 0.00000 180 3.1217 0.00000 181 3.1376 0.00000 182 3.1678 0.00000 183 3.2496 0.00000 184 3.2640 0.00000 185 3.3391 0.00000 186 3.4425 0.00000 187 3.5803 0.00000 188 3.6137 0.00000 189 3.7128 0.00000 190 3.7137 0.00000 191 3.9095 0.00000 192 3.9335 0.00000 193 4.1687 0.00000 194 4.1756 0.00000 195 4.3322 0.00000 196 4.4016 0.00000 197 4.5041 0.00000 198 4.5126 0.00000 199 4.6725 0.00000 200 4.6956 0.00000 201 4.8006 0.00000 202 4.8576 0.00000 203 4.8627 0.00000 204 4.9841 0.00000 205 4.9984 0.00000 206 5.0122 0.00000 207 5.0602 0.00000 208 5.1994 0.00000 209 5.2537 0.00000 210 5.3586 0.00000 211 5.4105 0.00000 212 5.4911 0.00000 213 5.6079 0.00000 214 5.6094 0.00000 215 5.6576 0.00000 216 5.6614 0.00000 217 5.7073 0.00000 218 5.7258 0.00000 219 5.7700 0.00000 220 5.8449 0.00000 221 5.8812 0.00000 222 5.8845 0.00000 223 5.9495 0.00000 224 6.0129 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.343 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.343 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.010 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289062 Edisp (eV): -5.31777 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78863.14704 79275.81660-85783.89011 -393.16346 385.63091 323.47469 Hartree 83647.81948 83987.51354-78025.00316 -200.57390 187.46703 187.66693 E(xc) -1470.76095 -1470.10061 -1473.74715 -0.94404 1.03862 0.87077 Local ************************159444.70504 556.88603 -533.56177 -484.04321 n-local -843.02743 -835.46103 -856.93009 -2.88094 0.76659 1.12278 augment 207.33782 208.70803 219.90599 2.35435 -2.56718 -1.65924 Kinetic 6071.53448 6077.69303 6264.93207 38.67381 -38.39872 -28.40414 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73393 -6.49535 -5.86190 0.08670 -0.10870 -0.01291 ------------------------------------------------------------------------------------- Total 3.20817 0.90004 -3.15066 0.43855 0.26678 -0.98432 in kB 2.76930 0.77692 -2.71966 0.37856 0.23028 -0.84967 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.331E+01 0.144E+01 0.145E+03 -.269E+01 -.944E+00 -.147E+03 -.618E+00 -.525E+00 0.148E+01 -.976E-04 0.813E-04 -.587E-03 0.331E+01 0.144E+01 0.145E+03 -.269E+01 -.944E+00 -.147E+03 -.618E+00 -.525E+00 0.148E+01 -.976E-04 0.813E-04 -.587E-03 -.293E+00 0.661E+00 -.280E+03 0.587E-01 -.128E+01 0.279E+03 0.233E+00 0.615E+00 0.107E+01 -.608E-04 -.187E-03 0.447E-03 -.293E+00 0.661E+00 -.280E+03 0.587E-01 -.128E+01 0.279E+03 0.233E+00 0.615E+00 0.107E+01 -.608E-04 -.187E-03 0.447E-03 -.872E+01 -.615E+01 -.290E+03 0.743E+01 0.770E+01 0.284E+03 0.128E+01 -.158E+01 0.590E+01 0.943E-03 0.132E-03 0.195E-02 0.520E+01 0.279E+01 0.992E+03 -.641E+01 -.569E+01 -.999E+03 0.121E+01 0.285E+01 0.613E+01 -.275E-02 0.898E-04 -.530E-02 -.872E+01 -.615E+01 -.290E+03 0.743E+01 0.770E+01 0.284E+03 0.128E+01 -.158E+01 0.590E+01 0.943E-03 0.132E-03 0.195E-02 0.520E+01 0.279E+01 0.992E+03 -.641E+01 -.569E+01 -.999E+03 0.121E+01 0.285E+01 0.613E+01 -.275E-02 0.898E-04 -.530E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.218E+02 0.988E+01 0.209E-02 0.235E-02 0.144E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.189E+02 -.277E-02 -.153E-02 -.437E-02 -.188E+03 0.109E+03 -.179E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.218E+02 0.988E+01 0.209E-02 0.235E-02 0.144E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.335E+02 -.256E+02 0.189E+02 -.277E-02 -.153E-02 -.437E-02 -.140E+02 -.881E+02 -.862E+03 0.158E+02 0.989E+02 0.892E+03 -.176E+01 -.108E+02 -.305E+02 0.253E-02 0.259E-02 -.183E-03 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.299E+01 0.422E+02 0.330E+02 -.792E-02 0.269E-02 -.543E-02 -.140E+02 -.881E+02 -.862E+03 0.158E+02 0.989E+02 0.892E+03 -.176E+01 -.108E+02 -.305E+02 0.253E-02 0.259E-02 -.183E-03 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.299E+01 0.422E+02 0.330E+02 -.792E-02 0.269E-02 -.543E-02 0.574E+01 -.204E+03 0.320E+02 -.767E+01 0.245E+03 -.626E+02 0.193E+01 -.410E+02 0.306E+02 0.129E-02 -.186E-02 0.865E-03 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.294E+02 -.279E-02 0.583E-03 -.962E-02 0.574E+01 -.204E+03 0.320E+02 -.767E+01 0.245E+03 -.626E+02 0.193E+01 -.410E+02 0.306E+02 0.129E-02 -.186E-02 0.865E-03 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.133E+02 -.294E+02 -.279E-02 0.583E-03 -.962E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.825E+01 0.214E-02 -.266E-02 0.435E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.724E-02 -.136E-02 -.699E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.825E+01 0.214E-02 -.266E-02 0.435E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.722E+01 -.724E-02 -.136E-02 -.699E-02 -.660E+01 -.164E+02 0.197E+03 -.787E+01 0.105E+02 -.233E+03 0.145E+02 0.587E+01 0.352E+02 -.349E-02 0.232E-03 -.281E-03 0.170E+02 0.305E+02 0.597E+03 -.806E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 -.586E-02 0.262E-02 -.353E-02 -.660E+01 -.164E+02 0.197E+03 -.787E+01 0.105E+02 -.233E+03 0.145E+02 0.587E+01 0.352E+02 -.349E-02 0.232E-03 -.281E-03 0.170E+02 0.305E+02 0.597E+03 -.806E+01 -.419E+02 -.570E+03 -.895E+01 0.114E+02 -.265E+02 -.586E-02 0.262E-02 -.353E-02 -.364E+02 0.401E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 -.374E-02 0.854E-02 0.128E-02 0.449E+02 -.550E+02 0.735E+03 -.678E+02 0.623E+02 -.723E+03 0.229E+02 -.732E+01 -.114E+02 -.358E-02 -.358E-02 -.120E-02 -.364E+02 0.401E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 -.374E-02 0.854E-02 0.128E-02 0.449E+02 -.550E+02 0.735E+03 -.678E+02 0.623E+02 -.723E+03 0.229E+02 -.732E+01 -.114E+02 -.358E-02 -.358E-02 -.120E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.209E+02 -.950E+01 -.308E+02 -.430E-02 -.533E-02 -.960E-03 -.576E+02 -.964E+01 0.519E+03 0.438E+02 -.340E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.156E-02 0.527E-03 -.411E-02 0.550E+02 -.294E+02 0.172E+03 -.758E+02 0.389E+02 -.141E+03 0.209E+02 -.950E+01 -.308E+02 -.430E-02 -.533E-02 -.960E-03 -.576E+02 -.964E+01 0.519E+03 0.438E+02 -.340E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.156E-02 0.527E-03 -.411E-02 0.269E+01 -.708E+01 -.758E+03 -.204E+02 0.887E+01 0.786E+03 0.177E+02 -.176E+01 -.281E+02 0.617E-02 0.197E-02 0.135E-02 0.327E+02 0.691E+01 -.109E+04 -.534E+02 0.953E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.284E-02 0.118E-02 0.277E-03 0.269E+01 -.708E+01 -.758E+03 -.204E+02 0.887E+01 0.786E+03 0.177E+02 -.176E+01 -.281E+02 0.617E-02 0.197E-02 0.135E-02 0.327E+02 0.691E+01 -.109E+04 -.534E+02 0.953E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.284E-02 0.118E-02 0.277E-03 0.230E+01 0.449E+00 -.786E+03 0.143E+02 0.230E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.253E-04 0.837E-03 0.588E-02 -.332E+02 0.960E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.463E-02 -.193E-02 0.191E-02 0.230E+01 0.449E+00 -.786E+03 0.143E+02 0.230E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.253E-04 0.837E-03 0.588E-02 -.332E+02 0.960E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 0.463E-02 -.193E-02 0.191E-02 -.325E+02 -.301E+02 -.110E+04 0.593E+02 0.333E+02 0.107E+04 -.268E+02 -.321E+01 0.324E+02 0.579E-02 -.489E-02 0.855E-03 0.571E+01 -.884E+01 -.395E+03 -.443E+01 0.241E+02 0.419E+03 -.129E+01 -.153E+02 -.248E+02 0.280E-02 -.276E-02 0.367E-02 -.325E+02 -.301E+02 -.110E+04 0.593E+02 0.333E+02 0.107E+04 -.268E+02 -.321E+01 0.324E+02 0.579E-02 -.489E-02 0.855E-03 0.571E+01 -.884E+01 -.395E+03 -.443E+01 0.241E+02 0.419E+03 -.129E+01 -.153E+02 -.248E+02 0.280E-02 -.276E-02 0.367E-02 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.296E+02 0.182E+01 -.635E+01 -.508E+01 -.197E-03 0.827E-04 0.216E-03 0.166E+01 0.120E+02 0.173E+03 0.667E-01 -.149E+02 -.178E+03 -.173E+01 0.285E+01 0.447E+01 -.188E-03 -.229E-03 -.116E-02 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.296E+02 0.182E+01 -.635E+01 -.508E+01 -.197E-03 0.827E-04 0.216E-03 0.166E+01 0.120E+02 0.173E+03 0.667E-01 -.149E+02 -.178E+03 -.173E+01 0.285E+01 0.447E+01 -.188E-03 -.229E-03 -.116E-02 -.494E+02 0.308E+02 -.456E+01 0.555E+02 -.352E+02 0.790E+01 -.614E+01 0.442E+01 -.331E+01 0.243E-04 -.885E-04 0.194E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.508E+01 0.226E+01 -.185E-04 -.244E-03 -.492E-03 -.494E+02 0.308E+02 -.456E+01 0.555E+02 -.352E+02 0.790E+01 -.614E+01 0.442E+01 -.331E+01 0.243E-04 -.885E-04 0.194E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.508E+01 0.226E+01 -.185E-04 -.244E-03 -.492E-03 0.562E+02 0.505E+02 0.581E+02 -.621E+02 -.554E+02 -.611E+02 0.597E+01 0.495E+01 0.297E+01 -.480E-03 0.213E-03 -.450E-04 -.349E+02 -.240E+02 0.114E+03 0.410E+02 0.279E+02 -.113E+03 -.608E+01 -.385E+01 -.308E+00 0.195E-03 0.774E-04 -.608E-03 0.562E+02 0.505E+02 0.581E+02 -.621E+02 -.554E+02 -.611E+02 0.597E+01 0.495E+01 0.297E+01 -.480E-03 0.213E-03 -.450E-04 -.349E+02 -.240E+02 0.114E+03 0.410E+02 0.279E+02 -.113E+03 -.608E+01 -.385E+01 -.308E+00 0.195E-03 0.774E-04 -.608E-03 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.227E+02 0.291E+01 -.736E+01 0.575E+00 -.995E-04 -.506E-05 0.177E-03 -.921E+01 0.227E+02 0.190E+03 0.985E+01 -.282E+02 -.195E+03 -.622E+00 0.551E+01 0.474E+01 -.279E-03 0.209E-04 -.481E-03 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.227E+02 0.291E+01 -.736E+01 0.575E+00 -.995E-04 -.506E-05 0.177E-03 -.921E+01 0.227E+02 0.190E+03 0.985E+01 -.282E+02 -.195E+03 -.622E+00 0.551E+01 0.474E+01 -.279E-03 0.209E-04 -.481E-03 -.685E+02 -.187E+02 0.730E+02 0.758E+02 0.201E+02 -.760E+02 -.730E+01 -.133E+01 0.300E+01 0.516E-04 -.251E-03 -.331E-03 0.570E+00 -.252E+01 0.161E+03 -.388E+01 0.306E+01 -.166E+03 0.332E+01 -.535E+00 0.466E+01 0.150E-03 -.476E-04 -.344E-03 -.685E+02 -.187E+02 0.730E+02 0.758E+02 0.201E+02 -.760E+02 -.730E+01 -.133E+01 0.300E+01 0.516E-04 -.251E-03 -.331E-03 0.570E+00 -.252E+01 0.161E+03 -.388E+01 0.306E+01 -.166E+03 0.332E+01 -.535E+00 0.466E+01 0.150E-03 -.476E-04 -.344E-03 0.296E+02 0.266E+02 0.824E+02 -.318E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.828E-04 0.128E-03 0.536E-04 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 0.134E-03 0.293E-03 -.651E-03 0.296E+02 0.266E+02 0.824E+02 -.318E+02 -.305E+02 -.863E+02 0.216E+01 0.385E+01 0.386E+01 -.828E-04 0.128E-03 0.536E-04 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.376E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 0.134E-03 0.293E-03 -.651E-03 0.273E+01 -.207E+02 -.407E+02 -.389E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 0.369E-03 0.122E-03 0.319E-03 0.162E+02 0.626E+02 -.148E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.137E-03 -.113E-03 0.405E-04 0.273E+01 -.207E+02 -.407E+02 -.389E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 0.369E-03 0.122E-03 0.319E-03 0.162E+02 0.626E+02 -.148E+03 -.165E+02 -.698E+02 0.146E+03 0.335E+00 0.719E+01 0.248E+01 0.137E-03 -.113E-03 0.405E-04 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.400E+01 0.140E+01 0.197E-03 0.294E-03 0.294E-03 -.510E+02 -.198E+02 -.149E+03 0.573E+02 0.222E+02 0.146E+03 -.632E+01 -.244E+01 0.315E+01 -.777E-04 -.539E-04 0.278E-03 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.400E+01 0.140E+01 0.197E-03 0.294E-03 0.294E-03 -.510E+02 -.198E+02 -.149E+03 0.573E+02 0.222E+02 0.146E+03 -.632E+01 -.244E+01 0.315E+01 -.777E-04 -.539E-04 0.278E-03 0.474E+02 0.157E+02 -.106E+03 -.534E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.993E-04 -.303E-04 0.436E-03 0.525E+02 -.177E+02 -.147E+03 -.590E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 0.134E-03 0.327E-04 0.104E-03 0.474E+02 0.157E+02 -.106E+03 -.534E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.993E-04 -.303E-04 0.436E-03 0.525E+02 -.177E+02 -.147E+03 -.590E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 0.134E-03 0.327E-04 0.104E-03 -.320E+01 -.139E+02 -.482E+02 0.431E+01 0.177E+02 0.429E+02 -.113E+01 -.379E+01 0.523E+01 0.723E-04 0.198E-03 0.396E-03 -.131E+02 0.657E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.803E-01 0.745E+01 0.209E+01 0.346E-03 0.944E-05 0.167E-03 -.320E+01 -.139E+02 -.482E+02 0.431E+01 0.177E+02 0.429E+02 -.113E+01 -.379E+01 0.523E+01 0.723E-04 0.198E-03 0.396E-03 -.131E+02 0.657E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.803E-01 0.745E+01 0.209E+01 0.346E-03 0.944E-05 0.167E-03 0.577E+02 -.574E+02 -.208E+03 -.636E+02 0.632E+02 0.210E+03 0.588E+01 -.575E+01 -.193E+01 0.958E-04 -.283E-03 0.182E-03 0.387E+02 0.107E+02 -.337E+01 -.454E+02 -.123E+02 -.710E+00 0.664E+01 0.158E+01 0.405E+01 -.137E-03 -.226E-03 0.333E-03 0.577E+02 -.574E+02 -.208E+03 -.636E+02 0.632E+02 0.210E+03 0.588E+01 -.575E+01 -.193E+01 0.958E-04 -.283E-03 0.182E-03 0.387E+02 0.107E+02 -.337E+01 -.454E+02 -.123E+02 -.710E+00 0.664E+01 0.158E+01 0.405E+01 -.137E-03 -.226E-03 0.333E-03 -.632E+01 0.531E+02 -.246E+03 0.694E+01 -.588E+02 0.253E+03 -.634E+00 0.573E+01 -.618E+01 0.654E-03 -.337E-03 -.222E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.685E-04 -.116E-03 0.585E-03 -.632E+01 0.531E+02 -.246E+03 0.694E+01 -.588E+02 0.253E+03 -.634E+00 0.573E+01 -.618E+01 0.654E-03 -.337E-03 -.222E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.211E+01 -.632E+01 0.271E+01 0.387E+01 -.685E-04 -.116E-03 0.585E-03 ----------------------------------------------------------------------------------------------- 0.538E+00 0.361E+02 0.151E+03 -.568E-13 -.338E-12 0.292E-11 -.511E+00 -.361E+02 -.151E+03 -.282E-01 -.444E-02 -.377E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20460 -0.13087 15.14000 0.010557 -0.007882 -0.009654 3.40064 4.81942 15.14000 0.010557 -0.007882 -0.009654 6.93622 9.14064 21.22309 -0.004937 -0.012932 -0.002533 3.33099 4.19034 21.22309 -0.004937 -0.012932 -0.002533 3.23843 8.19473 19.00926 0.005960 -0.027363 -0.002085 3.83880 1.51244 12.62898 0.009584 -0.046638 0.004554 6.84366 3.24443 19.00926 0.005960 -0.027363 -0.002085 0.23356 6.46274 12.62898 0.009584 -0.046638 0.004554 0.87752 2.45496 18.78817 -0.010533 0.006878 0.002339 6.34646 7.39848 12.30765 -0.023121 0.027229 0.002894 4.48276 7.40526 18.78817 -0.010533 0.006878 0.002339 2.74123 2.44818 12.30765 -0.023121 0.027229 0.002894 3.31834 8.73901 20.48179 -0.002756 -0.003938 0.000654 3.92325 0.35472 11.77408 0.006867 -0.009532 -0.005559 6.92357 3.78871 20.48179 -0.002756 -0.003938 0.000654 0.31802 5.30501 11.77408 0.006867 -0.009532 -0.005559 3.11179 9.34408 18.14270 -0.002794 0.008512 -0.005526 3.59308 0.99357 14.09943 -0.003199 0.003215 0.008013 6.71703 4.39378 18.14270 -0.002794 0.008512 -0.005526 -0.01216 5.94386 14.09943 -0.003199 0.003215 0.008013 2.07415 7.27876 18.94772 0.003867 0.014135 -0.002963 5.14015 2.27885 12.70563 0.027862 0.017146 0.004712 5.67938 2.32846 18.94772 0.003867 0.014135 -0.002963 1.53492 7.22915 12.70563 0.027862 0.017146 0.004712 1.13729 0.61537 16.57203 0.008868 -0.000542 0.007268 5.44344 8.78669 14.21102 0.023438 -0.023638 -0.015597 4.74253 5.56567 16.57203 0.008868 -0.000542 0.007268 1.83820 3.83639 14.21102 0.023438 -0.023638 -0.015597 1.86238 5.14613 16.64061 -0.037894 -0.035930 -0.019732 4.91108 4.60180 13.88393 -0.003980 0.025620 0.020442 5.46762 0.19583 16.64061 -0.037894 -0.035930 -0.019732 1.30584 9.55210 13.88393 -0.003980 0.025620 0.020442 0.54230 7.71293 15.88370 0.000152 0.017196 0.028112 6.72020 1.88419 14.64950 0.025935 0.018420 -0.020501 4.14754 2.76264 15.88370 0.000152 0.017196 0.028112 3.11497 6.83448 14.64950 0.025935 0.018420 -0.020501 1.26116 0.58905 20.65572 -0.025845 0.019358 -0.031864 1.23898 7.88089 21.99203 -0.021353 -0.002792 0.007766 4.86639 5.53934 20.65572 -0.025845 0.019358 -0.031864 4.84421 2.93059 21.99203 -0.021353 -0.002792 0.007766 1.75555 5.50485 20.76541 0.026016 0.008513 0.005057 1.83163 2.91706 21.98222 0.001768 -0.035745 -0.004860 5.36078 0.55455 20.76541 0.026016 0.008513 0.005057 5.43686 7.86735 21.98222 0.001768 -0.035745 -0.004860 3.42073 5.12428 23.15008 0.009436 -0.022942 0.009037 3.29842 3.38495 19.39241 -0.002911 -0.002424 -0.015640 7.02596 0.17398 23.15008 0.009436 -0.022942 0.009037 6.90365 8.33525 19.39241 -0.002911 -0.002424 -0.015640 0.93689 1.34744 17.18201 0.000690 -0.002378 -0.002482 5.77578 8.25291 13.37429 -0.001466 0.004289 0.016096 4.54212 6.29773 17.18201 0.000690 -0.002378 -0.002482 2.17054 3.30262 13.37429 -0.001466 0.004289 0.016096 1.86023 0.10381 16.98437 -0.003045 0.004408 0.000530 4.75941 9.44026 13.91200 -0.010372 0.009384 -0.006118 5.46547 5.05411 16.98437 -0.003045 0.004408 0.000530 1.15418 4.48997 13.91200 -0.010372 0.009384 -0.006118 1.14839 4.57899 16.28934 0.041168 0.026703 0.017538 5.76325 5.12753 13.91944 -0.001330 -0.004371 -0.003926 4.75362 9.52928 16.28934 0.041168 0.026703 0.017538 2.15801 0.17724 13.91944 -0.001330 -0.004371 -0.003926 1.48443 6.05525 16.55805 0.003907 0.001933 0.003952 5.01061 3.83820 13.24347 0.008467 -0.009228 -0.013772 5.08966 1.10495 16.55805 0.003907 0.001933 0.003952 1.40537 8.78849 13.24347 0.008467 -0.009228 -0.013772 1.44116 7.87174 15.51117 0.010274 0.001288 -0.006435 6.11888 1.99274 13.80533 0.001768 -0.003365 0.013620 5.04639 2.92144 15.51117 0.010274 0.001288 -0.006435 2.51365 6.94304 13.80533 0.001768 -0.003365 0.013620 0.18811 7.02989 15.18053 -0.003992 -0.013457 -0.016760 0.34241 2.36500 14.43996 -0.026021 -0.015611 0.013678 3.79334 2.07960 15.18053 -0.003992 -0.013457 -0.016760 3.94764 7.31529 14.43996 -0.026021 -0.015611 0.013678 1.10492 1.18131 19.85544 0.004537 -0.011267 0.033949 1.20347 6.94552 21.65530 -0.004173 0.000305 -0.001807 4.71015 6.13160 19.85544 0.004537 -0.011267 0.033949 4.80870 1.99522 21.65530 -0.004173 0.000305 -0.001807 2.08115 0.05997 20.45761 0.017441 -0.009641 -0.000152 2.08082 8.19733 21.55856 0.011009 0.007222 -0.004884 5.68639 5.01027 20.45761 0.017441 -0.009641 -0.000152 5.68605 3.24703 21.55856 0.011009 0.007222 -0.004884 0.94767 4.95924 20.54645 -0.028584 -0.011535 -0.008464 0.98289 3.21539 21.55997 -0.003099 0.005928 -0.004425 4.55291 0.00894 20.54645 -0.028584 -0.011535 -0.008464 4.58813 8.16569 21.55997 -0.003099 0.005928 -0.004425 1.92315 6.09995 19.95247 -0.005543 0.005474 -0.005994 1.83778 1.96569 21.70046 -0.000704 0.034394 0.004309 5.52838 1.14965 19.95247 -0.005543 0.005474 -0.005994 5.44302 6.91598 21.70046 -0.000704 0.034394 0.004309 2.73521 5.76950 23.39337 -0.017083 0.021643 -0.002505 2.47776 3.18057 18.88501 0.003313 0.003747 0.012171 6.34044 0.81920 23.39337 -0.017083 0.021643 -0.002505 6.08300 8.13087 18.88501 0.003313 0.003747 0.012171 -0.13523 -0.47364 23.87450 -0.015520 0.015808 -0.009999 0.47969 7.99094 18.90423 -0.002630 0.004402 0.007545 3.47001 4.47666 23.87450 -0.015520 0.015808 -0.009999 4.08492 3.04065 18.90423 -0.002630 0.004402 0.007545 ----------------------------------------------------------------------------------- total drift: -0.001032 -0.000084 -0.004261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7897118904 eV energy without entropy= -504.7897118900 energy(sigma->0) = -504.78971189 d Force = 0.1578959E-03[ 0.153E-03, 0.163E-03] d Energy = 0.1586779E-03-0.782E-06 d Force =-0.1639275E+01[-0.164E+01,-0.164E+01] d Ewald =-0.1639275E+01 0.163E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000159 1 .order -0.000158 -0.000163 -0.000153 (g-gl).g = 0.347E-02 g.g = 0.342E-02 gl.gl = 0.115E-02 g(Force) = 0.342E-02 g(Stress)= 0.000E+00 ortho =-0.418E-04 gamma = 3.01847 trial = 0.04932 opt step = 0.19726 (harmonic = 0.85737) maximal distance =0.00233922 next E = -504.790966 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1368948E-03 (-0.1306680E-01) number of electron 320.0000004 magnetization augmentation part 24.2913538 magnetization free energy = -0.499471807073E+03 energy without entropy= -0.499471807073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2434361E-03 (-0.2705496E-03) number of electron 320.0000004 magnetization augmentation part 24.2916033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 0.9971 free energy = -0.499472050510E+03 energy without entropy= -0.499472050509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1472165E-04 (-0.5506953E-05) number of electron 320.0000004 magnetization augmentation part 24.2915268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 1.0231 1.8784 free energy = -0.499472035788E+03 energy without entropy= -0.499472035788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1397271E-05 (-0.4910318E-05) number of electron 320.0000004 magnetization augmentation part 24.2915268 magnetization free energy = -0.499472034391E+03 energy without entropy= -0.499472034390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6448 2 -41.6448 3 -44.6166 4 -44.6166 5-100.0801 6 -96.0334 7-100.0801 8 -96.0334 9 -79.8461 10 -75.7046 11 -79.8461 12 -75.7046 13 -80.1804 14 -75.2999 15 -80.1804 16 -75.2999 17 -79.4137 18 -76.1714 19 -79.4137 20 -76.1714 21 -79.7616 22 -75.9408 23 -79.7616 24 -75.9408 25 -78.5549 26 -77.0930 27 -78.5549 28 -77.0930 29 -78.4398 30 -76.6468 31 -78.4398 32 -76.6468 33 -77.5568 34 -77.2992 35 -77.5568 36 -77.2992 37 -80.7530 38 -80.7366 39 -80.7530 40 -80.7366 41 -80.7137 42 -80.5640 43 -80.7137 44 -80.5640 45 -81.6562 46 -79.8991 47 -81.6562 48 -79.8991 49 -42.4892 50 -39.3679 51 -42.4892 52 -39.3679 53 -42.3281 54 -40.5231 55 -42.3281 56 -40.5231 57 -42.2975 58 -39.8386 59 -42.2975 60 -39.8386 61 -41.9082 62 -39.7674 63 -41.9082 64 -39.7674 65 -41.3837 66 -39.7046 67 -41.3837 68 -39.7046 69 -40.0310 70 -41.0175 71 -40.0310 72 -41.0175 73 -43.7378 74 -44.1792 75 -43.7378 76 -44.1792 77 -44.1235 78 -44.1300 79 -44.1235 80 -44.1300 81 -44.0501 82 -44.0928 83 -44.0501 84 -44.0928 85 -43.4623 86 -44.0318 87 -43.4623 88 -44.0318 89 -45.5114 90 -43.2875 91 -45.5114 92 -43.2875 93 -45.4762 94 -43.2412 95 -45.4762 96 -43.2412 E-fermi : -1.7138 XC(G=0): -4.2245 alpha+bet : -3.1374 Fermi energy: -1.7137748453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5267 2.00000 2 -28.5086 2.00000 3 -26.3591 2.00000 4 -26.3498 2.00000 5 -25.7240 2.00000 6 -25.6290 2.00000 7 -25.5235 2.00000 8 -25.4425 2.00000 9 -25.4195 2.00000 10 -25.1904 2.00000 11 -25.0667 2.00000 12 -25.0196 2.00000 13 -24.6199 2.00000 14 -24.6128 2.00000 15 -24.4462 2.00000 16 -24.4242 2.00000 17 -24.3845 2.00000 18 -24.3666 2.00000 19 -24.3267 2.00000 20 -24.3130 2.00000 21 -24.1475 2.00000 22 -24.0439 2.00000 23 -23.3201 2.00000 24 -23.2951 2.00000 25 -23.1627 2.00000 26 -23.1602 2.00000 27 -22.1811 2.00000 28 -22.1809 2.00000 29 -21.8325 2.00000 30 -21.8246 2.00000 31 -21.6247 2.00000 32 -21.5415 2.00000 33 -21.3073 2.00000 34 -21.1970 2.00000 35 -20.3830 2.00000 36 -20.3210 2.00000 37 -20.2961 2.00000 38 -20.2661 2.00000 39 -20.1037 2.00000 40 -20.0284 2.00000 41 -14.8413 2.00000 42 -14.4458 2.00000 43 -14.2170 2.00000 44 -14.1938 2.00000 45 -13.8620 2.00000 46 -13.7346 2.00000 47 -13.4675 2.00000 48 -13.1365 2.00000 49 -12.9611 2.00000 50 -12.8349 2.00000 51 -12.8260 2.00000 52 -12.8113 2.00000 53 -12.6001 2.00000 54 -12.5697 2.00000 55 -12.0624 2.00000 56 -11.8578 2.00000 57 -11.7752 2.00000 58 -11.6383 2.00000 59 -11.5840 2.00000 60 -11.3372 2.00000 61 -11.3088 2.00000 62 -11.2246 2.00000 63 -11.0370 2.00000 64 -10.8658 2.00000 65 -10.8196 2.00000 66 -10.7218 2.00000 67 -10.7040 2.00000 68 -10.6953 2.00000 69 -10.5887 2.00000 70 -10.4769 2.00000 71 -10.4020 2.00000 72 -10.2391 2.00000 73 -10.1688 2.00000 74 -10.0558 2.00000 75 -10.0338 2.00000 76 -10.0234 2.00000 77 -9.9805 2.00000 78 -9.7748 2.00000 79 -9.7605 2.00000 80 -9.7502 2.00000 81 -9.7352 2.00000 82 -9.6133 2.00000 83 -9.6092 2.00000 84 -9.4906 2.00000 85 -9.1739 2.00000 86 -8.8809 2.00000 87 -8.7257 2.00000 88 -8.6885 2.00000 89 -8.5094 2.00000 90 -8.4898 2.00000 91 -8.4827 2.00000 92 -8.3619 2.00000 93 -8.3559 2.00000 94 -8.3188 2.00000 95 -8.2149 2.00000 96 -8.1658 2.00000 97 -8.0947 2.00000 98 -8.0905 2.00000 99 -7.9742 2.00000 100 -7.9690 2.00000 101 -7.9063 2.00000 102 -7.9036 2.00000 103 -7.8942 2.00000 104 -7.8430 2.00000 105 -7.8193 2.00000 106 -7.8174 2.00000 107 -7.7518 2.00000 108 -7.7401 2.00000 109 -7.7230 2.00000 110 -7.5216 2.00000 111 -7.5188 2.00000 112 -7.4838 2.00000 113 -7.4526 2.00000 114 -7.3203 2.00000 115 -7.1437 2.00000 116 -6.9422 2.00000 117 -6.8018 2.00000 118 -6.7806 2.00000 119 -6.7662 2.00000 120 -6.7223 2.00000 121 -6.7104 2.00000 122 -6.6781 2.00000 123 -6.4931 2.00000 124 -6.4921 2.00000 125 -6.3372 2.00000 126 -6.3255 2.00000 127 -6.2328 2.00000 128 -6.2301 2.00000 129 -6.1815 2.00000 130 -6.0546 2.00000 131 -6.0399 2.00000 132 -5.9785 2.00000 133 -5.3882 2.00000 134 -5.3307 2.00000 135 -5.3269 2.00000 136 -5.2162 2.00000 137 -5.0465 2.00000 138 -4.9846 2.00000 139 -4.8566 2.00000 140 -4.7684 2.00000 141 -4.5150 2.00000 142 -4.4871 2.00000 143 -4.4327 2.00000 144 -4.2885 2.00000 145 -4.2712 2.00000 146 -4.1588 2.00000 147 -3.9340 2.00000 148 -3.9102 2.00000 149 -3.8091 2.00000 150 -3.8054 2.00000 151 -3.7038 2.00000 152 -3.6826 2.00000 153 -3.5618 2.00000 154 -3.4289 2.00000 155 -2.4686 2.00000 156 -2.4071 2.00000 157 -2.2521 2.00000 158 -2.1497 2.00000 159 -1.9498 2.00000 160 -1.9239 2.00000 161 -1.5068 0.00000 162 -0.2876 0.00000 163 -0.0010 0.00000 164 0.3633 0.00000 165 1.0310 0.00000 166 1.2530 0.00000 167 1.5165 0.00000 168 1.8460 0.00000 169 1.9644 0.00000 170 1.9793 0.00000 171 1.9922 0.00000 172 2.2489 0.00000 173 2.4584 0.00000 174 2.5042 0.00000 175 2.6881 0.00000 176 2.7675 0.00000 177 2.8686 0.00000 178 2.9530 0.00000 179 2.9900 0.00000 180 3.0113 0.00000 181 3.0202 0.00000 182 3.1747 0.00000 183 3.2034 0.00000 184 3.2894 0.00000 185 3.3869 0.00000 186 3.4729 0.00000 187 3.5557 0.00000 188 3.7515 0.00000 189 3.7659 0.00000 190 3.7950 0.00000 191 3.8067 0.00000 192 3.9429 0.00000 193 4.1220 0.00000 194 4.1352 0.00000 195 4.1527 0.00000 196 4.2116 0.00000 197 4.2784 0.00000 198 4.4793 0.00000 199 4.5300 0.00000 200 4.6119 0.00000 201 4.7217 0.00000 202 4.9801 0.00000 203 4.9858 0.00000 204 5.0501 0.00000 205 5.1675 0.00000 206 5.2372 0.00000 207 5.2901 0.00000 208 5.2907 0.00000 209 5.3388 0.00000 210 5.3521 0.00000 211 5.4768 0.00000 212 5.5037 0.00000 213 5.5608 0.00000 214 5.5840 0.00000 215 5.6563 0.00000 216 5.6608 0.00000 217 5.7502 0.00000 218 5.7955 0.00000 219 5.8077 0.00000 220 5.8685 0.00000 221 5.8891 0.00000 222 5.9641 0.00000 223 5.9871 0.00000 224 6.0671 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5201 2.00000 2 -28.5110 2.00000 3 -26.3564 2.00000 4 -26.3517 2.00000 5 -25.7054 2.00000 6 -25.6599 2.00000 7 -25.5001 2.00000 8 -25.4613 2.00000 9 -25.3731 2.00000 10 -25.2591 2.00000 11 -25.0595 2.00000 12 -25.0369 2.00000 13 -24.6736 2.00000 14 -24.6618 2.00000 15 -24.4400 2.00000 16 -24.4344 2.00000 17 -24.4289 2.00000 18 -24.4202 2.00000 19 -24.2140 2.00000 20 -24.1820 2.00000 21 -24.1245 2.00000 22 -24.0469 2.00000 23 -23.3152 2.00000 24 -23.3026 2.00000 25 -23.1620 2.00000 26 -23.1607 2.00000 27 -22.1782 2.00000 28 -22.1777 2.00000 29 -21.8608 2.00000 30 -21.8598 2.00000 31 -21.5796 2.00000 32 -21.5376 2.00000 33 -21.2715 2.00000 34 -21.2193 2.00000 35 -20.3648 2.00000 36 -20.3284 2.00000 37 -20.3001 2.00000 38 -20.2903 2.00000 39 -20.0792 2.00000 40 -20.0417 2.00000 41 -14.8136 2.00000 42 -14.6370 2.00000 43 -14.2115 2.00000 44 -14.1994 2.00000 45 -13.8655 2.00000 46 -13.7868 2.00000 47 -13.3261 2.00000 48 -13.2620 2.00000 49 -13.0824 2.00000 50 -13.0271 2.00000 51 -12.7803 2.00000 52 -12.7526 2.00000 53 -12.5699 2.00000 54 -12.5065 2.00000 55 -11.9789 2.00000 56 -11.9308 2.00000 57 -11.6021 2.00000 58 -11.5271 2.00000 59 -11.4902 2.00000 60 -11.2849 2.00000 61 -11.2591 2.00000 62 -11.2351 2.00000 63 -10.9837 2.00000 64 -10.8774 2.00000 65 -10.8206 2.00000 66 -10.7757 2.00000 67 -10.7393 2.00000 68 -10.6444 2.00000 69 -10.5754 2.00000 70 -10.4866 2.00000 71 -10.2923 2.00000 72 -10.2206 2.00000 73 -10.1090 2.00000 74 -10.0776 2.00000 75 -10.0384 2.00000 76 -9.9986 2.00000 77 -9.9712 2.00000 78 -9.9701 2.00000 79 -9.7694 2.00000 80 -9.7543 2.00000 81 -9.6944 2.00000 82 -9.5877 2.00000 83 -9.5578 2.00000 84 -9.4592 2.00000 85 -9.1280 2.00000 86 -8.8861 2.00000 87 -8.8119 2.00000 88 -8.7105 2.00000 89 -8.5752 2.00000 90 -8.5481 2.00000 91 -8.3957 2.00000 92 -8.3661 2.00000 93 -8.3190 2.00000 94 -8.2863 2.00000 95 -8.2097 2.00000 96 -8.1321 2.00000 97 -8.1026 2.00000 98 -8.0943 2.00000 99 -8.0574 2.00000 100 -8.0322 2.00000 101 -8.0117 2.00000 102 -7.9732 2.00000 103 -7.9352 2.00000 104 -7.8298 2.00000 105 -7.8129 2.00000 106 -7.7598 2.00000 107 -7.7465 2.00000 108 -7.7036 2.00000 109 -7.6544 2.00000 110 -7.5419 2.00000 111 -7.4989 2.00000 112 -7.4960 2.00000 113 -7.4581 2.00000 114 -7.4488 2.00000 115 -7.0773 2.00000 116 -7.0317 2.00000 117 -6.8287 2.00000 118 -6.8183 2.00000 119 -6.7342 2.00000 120 -6.7154 2.00000 121 -6.6887 2.00000 122 -6.6424 2.00000 123 -6.4226 2.00000 124 -6.4085 2.00000 125 -6.3453 2.00000 126 -6.3316 2.00000 127 -6.2880 2.00000 128 -6.2047 2.00000 129 -6.1803 2.00000 130 -6.1638 2.00000 131 -6.0931 2.00000 132 -6.0691 2.00000 133 -5.4007 2.00000 134 -5.3705 2.00000 135 -5.3109 2.00000 136 -5.2268 2.00000 137 -5.0213 2.00000 138 -4.9855 2.00000 139 -4.8391 2.00000 140 -4.8023 2.00000 141 -4.5065 2.00000 142 -4.5045 2.00000 143 -4.3726 2.00000 144 -4.3158 2.00000 145 -4.2770 2.00000 146 -4.2341 2.00000 147 -3.9472 2.00000 148 -3.9405 2.00000 149 -3.7890 2.00000 150 -3.7747 2.00000 151 -3.7051 2.00000 152 -3.7033 2.00000 153 -3.5182 2.00000 154 -3.4521 2.00000 155 -2.4397 2.00000 156 -2.4105 2.00000 157 -2.2229 2.00000 158 -2.1723 2.00000 159 -1.9504 2.00000 160 -1.9381 2.00000 161 -1.1592 0.00000 162 -0.4472 0.00000 163 0.3443 0.00000 164 0.4580 0.00000 165 0.7430 0.00000 166 1.1768 0.00000 167 1.4972 0.00000 168 1.6401 0.00000 169 1.8119 0.00000 170 1.8576 0.00000 171 2.1879 0.00000 172 2.3512 0.00000 173 2.4733 0.00000 174 2.4824 0.00000 175 2.5909 0.00000 176 2.7329 0.00000 177 2.7846 0.00000 178 2.9146 0.00000 179 3.0812 0.00000 180 3.0887 0.00000 181 3.1307 0.00000 182 3.1623 0.00000 183 3.3052 0.00000 184 3.3802 0.00000 185 3.3856 0.00000 186 3.4907 0.00000 187 3.5318 0.00000 188 3.6778 0.00000 189 3.7871 0.00000 190 3.8348 0.00000 191 3.9066 0.00000 192 4.0434 0.00000 193 4.1993 0.00000 194 4.2538 0.00000 195 4.3156 0.00000 196 4.3709 0.00000 197 4.4480 0.00000 198 4.5226 0.00000 199 4.6324 0.00000 200 4.6419 0.00000 201 4.8145 0.00000 202 4.8174 0.00000 203 4.8836 0.00000 204 4.9958 0.00000 205 5.0265 0.00000 206 5.1201 0.00000 207 5.1597 0.00000 208 5.2241 0.00000 209 5.2989 0.00000 210 5.4051 0.00000 211 5.4283 0.00000 212 5.4953 0.00000 213 5.5484 0.00000 214 5.5684 0.00000 215 5.6621 0.00000 216 5.6847 0.00000 217 5.7499 0.00000 218 5.7937 0.00000 219 5.8024 0.00000 220 5.8502 0.00000 221 5.9094 0.00000 222 5.9372 0.00000 223 6.0267 0.00000 224 6.0388 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5177 2.00000 2 -28.5177 2.00000 3 -26.3544 2.00000 4 -26.3544 2.00000 5 -25.6712 2.00000 6 -25.6712 2.00000 7 -25.5405 2.00000 8 -25.5405 2.00000 9 -25.2219 2.00000 10 -25.2219 2.00000 11 -25.0794 2.00000 12 -25.0794 2.00000 13 -24.6148 2.00000 14 -24.6148 2.00000 15 -24.4353 2.00000 16 -24.4353 2.00000 17 -24.3749 2.00000 18 -24.3749 2.00000 19 -24.3208 2.00000 20 -24.3208 2.00000 21 -24.0911 2.00000 22 -24.0911 2.00000 23 -23.3081 2.00000 24 -23.3081 2.00000 25 -23.1615 2.00000 26 -23.1615 2.00000 27 -22.1810 2.00000 28 -22.1810 2.00000 29 -21.8299 2.00000 30 -21.8299 2.00000 31 -21.5810 2.00000 32 -21.5810 2.00000 33 -21.2565 2.00000 34 -21.2565 2.00000 35 -20.3481 2.00000 36 -20.3481 2.00000 37 -20.2802 2.00000 38 -20.2802 2.00000 39 -20.0671 2.00000 40 -20.0671 2.00000 41 -14.6957 2.00000 42 -14.6957 2.00000 43 -14.2056 2.00000 44 -14.2056 2.00000 45 -13.6267 2.00000 46 -13.6267 2.00000 47 -13.4356 2.00000 48 -13.4356 2.00000 49 -12.9083 2.00000 50 -12.9083 2.00000 51 -12.8092 2.00000 52 -12.8092 2.00000 53 -12.6267 2.00000 54 -12.6267 2.00000 55 -11.9112 2.00000 56 -11.9112 2.00000 57 -11.6501 2.00000 58 -11.6501 2.00000 59 -11.4868 2.00000 60 -11.4868 2.00000 61 -11.2914 2.00000 62 -11.2914 2.00000 63 -10.9245 2.00000 64 -10.9245 2.00000 65 -10.7789 2.00000 66 -10.7789 2.00000 67 -10.7522 2.00000 68 -10.7522 2.00000 69 -10.5716 2.00000 70 -10.5716 2.00000 71 -10.2954 2.00000 72 -10.2954 2.00000 73 -10.0887 2.00000 74 -10.0887 2.00000 75 -10.0253 2.00000 76 -10.0253 2.00000 77 -9.8363 2.00000 78 -9.8363 2.00000 79 -9.7355 2.00000 80 -9.7355 2.00000 81 -9.7024 2.00000 82 -9.7024 2.00000 83 -9.5755 2.00000 84 -9.5755 2.00000 85 -8.9963 2.00000 86 -8.9963 2.00000 87 -8.7029 2.00000 88 -8.7029 2.00000 89 -8.5137 2.00000 90 -8.5137 2.00000 91 -8.4508 2.00000 92 -8.4508 2.00000 93 -8.3296 2.00000 94 -8.3296 2.00000 95 -8.1562 2.00000 96 -8.1562 2.00000 97 -8.0961 2.00000 98 -8.0961 2.00000 99 -8.0164 2.00000 100 -8.0164 2.00000 101 -7.9524 2.00000 102 -7.9524 2.00000 103 -7.8481 2.00000 104 -7.8481 2.00000 105 -7.7600 2.00000 106 -7.7600 2.00000 107 -7.7309 2.00000 108 -7.7309 2.00000 109 -7.5723 2.00000 110 -7.5723 2.00000 111 -7.4818 2.00000 112 -7.4818 2.00000 113 -7.4548 2.00000 114 -7.4548 2.00000 115 -7.0909 2.00000 116 -7.0909 2.00000 117 -6.8757 2.00000 118 -6.8757 2.00000 119 -6.7091 2.00000 120 -6.7091 2.00000 121 -6.6792 2.00000 122 -6.6792 2.00000 123 -6.4461 2.00000 124 -6.4461 2.00000 125 -6.3081 2.00000 126 -6.3081 2.00000 127 -6.2097 2.00000 128 -6.2097 2.00000 129 -6.1561 2.00000 130 -6.1561 2.00000 131 -6.0154 2.00000 132 -6.0154 2.00000 133 -5.3364 2.00000 134 -5.3364 2.00000 135 -5.2653 2.00000 136 -5.2653 2.00000 137 -5.0289 2.00000 138 -5.0289 2.00000 139 -4.8054 2.00000 140 -4.8054 2.00000 141 -4.4901 2.00000 142 -4.4901 2.00000 143 -4.3353 2.00000 144 -4.3353 2.00000 145 -4.2644 2.00000 146 -4.2644 2.00000 147 -3.9372 2.00000 148 -3.9372 2.00000 149 -3.7757 2.00000 150 -3.7757 2.00000 151 -3.7233 2.00000 152 -3.7233 2.00000 153 -3.4883 2.00000 154 -3.4883 2.00000 155 -2.4295 2.00000 156 -2.4295 2.00000 157 -2.2006 2.00000 158 -2.2006 2.00000 159 -1.9424 2.00000 160 -1.9424 2.00000 161 -1.0829 0.00000 162 -1.0829 0.00000 163 0.4086 0.00000 164 0.4086 0.00000 165 1.2313 0.00000 166 1.2313 0.00000 167 1.5768 0.00000 168 1.5768 0.00000 169 1.9063 0.00000 170 1.9063 0.00000 171 2.1684 0.00000 172 2.1684 0.00000 173 2.4848 0.00000 174 2.4848 0.00000 175 2.6585 0.00000 176 2.6585 0.00000 177 2.9029 0.00000 178 2.9029 0.00000 179 3.0122 0.00000 180 3.0122 0.00000 181 3.1087 0.00000 182 3.1087 0.00000 183 3.2371 0.00000 184 3.2371 0.00000 185 3.4300 0.00000 186 3.4300 0.00000 187 3.5995 0.00000 188 3.5995 0.00000 189 3.7391 0.00000 190 3.7391 0.00000 191 3.9307 0.00000 192 3.9307 0.00000 193 4.2846 0.00000 194 4.2846 0.00000 195 4.4007 0.00000 196 4.4007 0.00000 197 4.5014 0.00000 198 4.5014 0.00000 199 4.6141 0.00000 200 4.6141 0.00000 201 4.7810 0.00000 202 4.7810 0.00000 203 4.9411 0.00000 204 4.9411 0.00000 205 5.0122 0.00000 206 5.0122 0.00000 207 5.2018 0.00000 208 5.2018 0.00000 209 5.2306 0.00000 210 5.2306 0.00000 211 5.4524 0.00000 212 5.4524 0.00000 213 5.5336 0.00000 214 5.5336 0.00000 215 5.6235 0.00000 216 5.6235 0.00000 217 5.7108 0.00000 218 5.7108 0.00000 219 5.8456 0.00000 220 5.8456 0.00000 221 5.9288 0.00000 222 5.9288 0.00000 223 5.9890 0.00000 224 5.9890 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5157 2.00000 2 -28.5154 2.00000 3 -26.3551 2.00000 4 -26.3528 2.00000 5 -25.6651 2.00000 6 -25.6530 2.00000 7 -25.5636 2.00000 8 -25.5562 2.00000 9 -25.2201 2.00000 10 -25.1976 2.00000 11 -25.1029 2.00000 12 -25.0916 2.00000 13 -24.6786 2.00000 14 -24.6751 2.00000 15 -24.4350 2.00000 16 -24.4343 2.00000 17 -24.4306 2.00000 18 -24.4187 2.00000 19 -24.2007 2.00000 20 -24.1997 2.00000 21 -24.0810 2.00000 22 -24.0778 2.00000 23 -23.3159 2.00000 24 -23.3014 2.00000 25 -23.1629 2.00000 26 -23.1607 2.00000 27 -22.1799 2.00000 28 -22.1760 2.00000 29 -21.8684 2.00000 30 -21.8574 2.00000 31 -21.5681 2.00000 32 -21.5358 2.00000 33 -21.2764 2.00000 34 -21.2223 2.00000 35 -20.3661 2.00000 36 -20.3305 2.00000 37 -20.2943 2.00000 38 -20.2926 2.00000 39 -20.0858 2.00000 40 -20.0350 2.00000 41 -14.7669 2.00000 42 -14.7194 2.00000 43 -14.2139 2.00000 44 -14.1971 2.00000 45 -13.7438 2.00000 46 -13.7203 2.00000 47 -13.4076 2.00000 48 -13.3612 2.00000 49 -13.0828 2.00000 50 -13.0437 2.00000 51 -12.8093 2.00000 52 -12.7448 2.00000 53 -12.5475 2.00000 54 -12.5429 2.00000 55 -11.8633 2.00000 56 -11.7769 2.00000 57 -11.6874 2.00000 58 -11.6576 2.00000 59 -11.4505 2.00000 60 -11.3255 2.00000 61 -11.3024 2.00000 62 -11.1451 2.00000 63 -10.9782 2.00000 64 -10.8913 2.00000 65 -10.8124 2.00000 66 -10.8093 2.00000 67 -10.7560 2.00000 68 -10.6635 2.00000 69 -10.6056 2.00000 70 -10.4434 2.00000 71 -10.2447 2.00000 72 -10.2202 2.00000 73 -10.0831 2.00000 74 -10.0811 2.00000 75 -10.0364 2.00000 76 -9.9924 2.00000 77 -9.9811 2.00000 78 -9.9420 2.00000 79 -9.7348 2.00000 80 -9.6888 2.00000 81 -9.6886 2.00000 82 -9.6761 2.00000 83 -9.5501 2.00000 84 -9.5322 2.00000 85 -9.0772 2.00000 86 -9.0265 2.00000 87 -8.7534 2.00000 88 -8.7409 2.00000 89 -8.6199 2.00000 90 -8.5584 2.00000 91 -8.3970 2.00000 92 -8.3729 2.00000 93 -8.2917 2.00000 94 -8.2859 2.00000 95 -8.1721 2.00000 96 -8.1712 2.00000 97 -8.1064 2.00000 98 -8.1016 2.00000 99 -8.0570 2.00000 100 -8.0490 2.00000 101 -7.9853 2.00000 102 -7.9724 2.00000 103 -7.8834 2.00000 104 -7.8504 2.00000 105 -7.7741 2.00000 106 -7.7548 2.00000 107 -7.6675 2.00000 108 -7.6589 2.00000 109 -7.5912 2.00000 110 -7.5625 2.00000 111 -7.5580 2.00000 112 -7.4727 2.00000 113 -7.4549 2.00000 114 -7.4109 2.00000 115 -7.1784 2.00000 116 -7.0317 2.00000 117 -6.9841 2.00000 118 -6.7628 2.00000 119 -6.7361 2.00000 120 -6.7219 2.00000 121 -6.6746 2.00000 122 -6.6445 2.00000 123 -6.4695 2.00000 124 -6.3815 2.00000 125 -6.3529 2.00000 126 -6.2845 2.00000 127 -6.2662 2.00000 128 -6.2240 2.00000 129 -6.1817 2.00000 130 -6.1713 2.00000 131 -6.0818 2.00000 132 -6.0716 2.00000 133 -5.4291 2.00000 134 -5.3450 2.00000 135 -5.2988 2.00000 136 -5.2039 2.00000 137 -5.0260 2.00000 138 -4.9645 2.00000 139 -4.8497 2.00000 140 -4.8352 2.00000 141 -4.5402 2.00000 142 -4.4304 2.00000 143 -4.3964 2.00000 144 -4.3350 2.00000 145 -4.2571 2.00000 146 -4.2375 2.00000 147 -3.9475 2.00000 148 -3.9332 2.00000 149 -3.8279 2.00000 150 -3.7481 2.00000 151 -3.7169 2.00000 152 -3.7140 2.00000 153 -3.5000 2.00000 154 -3.4503 2.00000 155 -2.4502 2.00000 156 -2.4094 2.00000 157 -2.2306 2.00000 158 -2.1589 2.00000 159 -1.9507 2.00000 160 -1.9336 2.00000 161 -0.8880 0.00000 162 -0.7474 0.00000 163 0.2229 0.00000 164 0.3157 0.00000 165 0.9374 0.00000 166 1.0800 0.00000 167 1.5343 0.00000 168 1.6921 0.00000 169 2.0576 0.00000 170 2.1002 0.00000 171 2.1614 0.00000 172 2.3008 0.00000 173 2.4730 0.00000 174 2.5616 0.00000 175 2.6627 0.00000 176 2.6770 0.00000 177 2.8313 0.00000 178 2.9289 0.00000 179 3.0003 0.00000 180 3.1223 0.00000 181 3.1389 0.00000 182 3.1689 0.00000 183 3.2520 0.00000 184 3.2649 0.00000 185 3.3400 0.00000 186 3.4444 0.00000 187 3.5811 0.00000 188 3.6152 0.00000 189 3.7143 0.00000 190 3.7156 0.00000 191 3.9133 0.00000 192 3.9376 0.00000 193 4.1707 0.00000 194 4.1790 0.00000 195 4.3348 0.00000 196 4.4031 0.00000 197 4.5076 0.00000 198 4.5159 0.00000 199 4.6754 0.00000 200 4.6972 0.00000 201 4.8019 0.00000 202 4.8595 0.00000 203 4.8700 0.00000 204 4.9874 0.00000 205 4.9987 0.00000 206 5.0137 0.00000 207 5.0613 0.00000 208 5.2015 0.00000 209 5.2547 0.00000 210 5.3618 0.00000 211 5.4116 0.00000 212 5.4933 0.00000 213 5.6106 0.00000 214 5.6111 0.00000 215 5.6582 0.00000 216 5.6654 0.00000 217 5.7112 0.00000 218 5.7277 0.00000 219 5.7710 0.00000 220 5.8460 0.00000 221 5.8825 0.00000 222 5.8861 0.00000 223 5.9506 0.00000 224 6.0136 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.005 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289048 Edisp (eV): -5.31808 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78868.59110 79281.23810-85789.83894 -393.26006 385.89004 323.52505 Hartree 83653.37167 83992.89307-78030.85225 -200.80118 187.40833 187.72797 E(xc) -1470.75485 -1470.09458 -1473.74101 -0.94503 1.03970 0.87062 Local ************************159456.46221 557.25392 -533.72534 -484.15864 n-local -843.02740 -835.43763 -856.92772 -2.87824 0.79242 1.12154 augment 207.33464 208.69954 219.90336 2.35581 -2.56705 -1.65898 Kinetic 6071.53507 6077.58592 6264.94491 38.70431 -38.45727 -28.38525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73445 -6.49668 -5.86252 0.08717 -0.10839 -0.01308 ------------------------------------------------------------------------------------- Total 3.20927 0.86416 -3.17331 0.51670 0.27245 -0.97077 in kB 2.77025 0.74595 -2.73920 0.44602 0.23518 -0.83797 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.329E+01 0.142E+01 0.145E+03 -.267E+01 -.929E+00 -.147E+03 -.613E+00 -.522E+00 0.148E+01 -.493E-03 0.279E-03 -.318E-03 0.329E+01 0.142E+01 0.145E+03 -.267E+01 -.929E+00 -.147E+03 -.613E+00 -.522E+00 0.148E+01 -.493E-03 0.279E-03 -.318E-03 -.314E+00 0.692E+00 -.280E+03 0.795E-01 -.131E+01 0.279E+03 0.235E+00 0.614E+00 0.107E+01 -.475E-04 -.321E-04 0.123E-03 -.314E+00 0.692E+00 -.280E+03 0.795E-01 -.131E+01 0.279E+03 0.235E+00 0.614E+00 0.107E+01 -.475E-04 -.321E-04 0.123E-03 -.878E+01 -.622E+01 -.290E+03 0.749E+01 0.776E+01 0.284E+03 0.129E+01 -.157E+01 0.590E+01 -.182E-03 -.682E-03 0.238E-02 0.525E+01 0.275E+01 0.992E+03 -.645E+01 -.565E+01 -.999E+03 0.119E+01 0.288E+01 0.614E+01 0.709E-02 -.320E-02 -.217E-02 -.878E+01 -.622E+01 -.290E+03 0.749E+01 0.776E+01 0.284E+03 0.129E+01 -.157E+01 0.590E+01 -.182E-03 -.682E-03 0.238E-02 0.525E+01 0.275E+01 0.992E+03 -.645E+01 -.565E+01 -.999E+03 0.119E+01 0.288E+01 0.614E+01 0.709E-02 -.320E-02 -.217E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.989E+01 0.215E-03 -.112E-04 0.189E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.206E-02 -.797E-03 -.181E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.989E+01 0.215E-03 -.112E-04 0.189E-02 0.212E+03 -.144E+03 0.113E+04 -.246E+03 0.170E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.206E-02 -.797E-03 -.181E-02 -.140E+02 -.881E+02 -.862E+03 0.157E+02 0.989E+02 0.892E+03 -.175E+01 -.107E+02 -.305E+02 0.966E-03 -.103E-03 0.195E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.300E+01 0.422E+02 0.330E+02 0.301E-04 -.331E-02 -.566E-02 -.140E+02 -.881E+02 -.862E+03 0.157E+02 0.989E+02 0.892E+03 -.175E+01 -.107E+02 -.305E+02 0.966E-03 -.103E-03 0.195E-02 -.146E+02 0.234E+03 0.125E+04 0.176E+02 -.276E+03 -.129E+04 -.300E+01 0.422E+02 0.330E+02 0.301E-04 -.331E-02 -.566E-02 0.567E+01 -.204E+03 0.319E+02 -.759E+01 0.245E+03 -.625E+02 0.193E+01 -.410E+02 0.306E+02 0.198E-03 -.256E-03 0.159E-02 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.132E+02 -.294E+02 -.128E-03 -.144E-02 -.212E-03 0.567E+01 -.204E+03 0.319E+02 -.759E+01 0.245E+03 -.625E+02 0.193E+01 -.410E+02 0.306E+02 0.198E-03 -.256E-03 0.159E-02 0.612E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.492E+01 0.132E+02 -.294E+02 -.128E-03 -.144E-02 -.212E-03 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.827E+01 0.753E-04 -.935E-03 0.199E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 0.578E-02 0.240E-02 -.295E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.827E+01 0.753E-04 -.935E-03 0.199E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.719E+01 0.578E-02 0.240E-02 -.295E-02 -.666E+01 -.164E+02 0.198E+03 -.780E+01 0.105E+02 -.233E+03 0.145E+02 0.588E+01 0.352E+02 -.529E-03 0.185E-03 0.835E-03 0.171E+02 0.304E+02 0.597E+03 -.812E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.357E-03 -.149E-03 -.161E-02 -.666E+01 -.164E+02 0.198E+03 -.780E+01 0.105E+02 -.233E+03 0.145E+02 0.588E+01 0.352E+02 -.529E-03 0.185E-03 0.835E-03 0.171E+02 0.304E+02 0.597E+03 -.812E+01 -.419E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.357E-03 -.149E-03 -.161E-02 -.363E+02 0.400E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.106E-02 -.258E-02 0.888E-03 0.449E+02 -.550E+02 0.735E+03 -.679E+02 0.623E+02 -.723E+03 0.230E+02 -.735E+01 -.114E+02 0.175E-02 -.773E-03 -.273E-02 -.363E+02 0.400E+02 0.934E+02 0.719E+02 -.502E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.106E-02 -.258E-02 0.888E-03 0.449E+02 -.550E+02 0.735E+03 -.679E+02 0.623E+02 -.723E+03 0.230E+02 -.735E+01 -.114E+02 0.175E-02 -.773E-03 -.273E-02 0.549E+02 -.293E+02 0.172E+03 -.758E+02 0.388E+02 -.141E+03 0.209E+02 -.952E+01 -.308E+02 0.774E-03 0.480E-03 -.135E-02 -.576E+02 -.965E+01 0.518E+03 0.438E+02 -.340E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.104E-02 0.530E-03 -.139E-02 0.549E+02 -.293E+02 0.172E+03 -.758E+02 0.388E+02 -.141E+03 0.209E+02 -.952E+01 -.308E+02 0.774E-03 0.480E-03 -.135E-02 -.576E+02 -.965E+01 0.518E+03 0.438E+02 -.340E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.104E-02 0.530E-03 -.139E-02 0.263E+01 -.709E+01 -.758E+03 -.204E+02 0.888E+01 0.786E+03 0.177E+02 -.175E+01 -.281E+02 -.586E-03 0.726E-03 0.924E-03 0.328E+02 0.691E+01 -.109E+04 -.535E+02 0.951E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.258E-03 -.119E-02 -.453E-03 0.263E+01 -.709E+01 -.758E+03 -.204E+02 0.888E+01 0.786E+03 0.177E+02 -.175E+01 -.281E+02 -.586E-03 0.726E-03 0.924E-03 0.328E+02 0.691E+01 -.109E+04 -.535E+02 0.951E+01 0.111E+04 0.207E+02 -.164E+02 -.279E+02 0.258E-03 -.119E-02 -.453E-03 0.232E+01 0.430E+00 -.786E+03 0.143E+02 0.231E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.328E-03 -.152E-03 0.347E-03 -.333E+02 0.962E+01 -.108E+04 0.554E+02 0.781E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 -.124E-02 0.781E-03 -.209E-03 0.232E+01 0.430E+00 -.786E+03 0.143E+02 0.231E+01 0.812E+03 -.166E+02 -.273E+01 -.268E+02 -.328E-03 -.152E-03 0.347E-03 -.333E+02 0.962E+01 -.108E+04 0.554E+02 0.781E+01 0.111E+04 -.222E+02 -.175E+02 -.267E+02 -.124E-02 0.781E-03 -.209E-03 -.325E+02 -.301E+02 -.110E+04 0.593E+02 0.332E+02 0.107E+04 -.268E+02 -.318E+01 0.324E+02 -.231E-02 0.237E-02 -.141E-02 0.570E+01 -.878E+01 -.395E+03 -.443E+01 0.241E+02 0.419E+03 -.128E+01 -.153E+02 -.248E+02 -.762E-03 0.239E-03 0.191E-02 -.325E+02 -.301E+02 -.110E+04 0.593E+02 0.332E+02 0.107E+04 -.268E+02 -.318E+01 0.324E+02 -.231E-02 0.237E-02 -.141E-02 0.570E+01 -.878E+01 -.395E+03 -.443E+01 0.241E+02 0.419E+03 -.128E+01 -.153E+02 -.248E+02 -.762E-03 0.239E-03 0.191E-02 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.295E+02 0.183E+01 -.635E+01 -.508E+01 -.169E-03 0.269E-03 0.421E-03 0.168E+01 0.120E+02 0.173E+03 0.395E-01 -.149E+02 -.178E+03 -.173E+01 0.284E+01 0.446E+01 -.424E-03 0.618E-03 0.314E-03 0.104E+02 -.530E+02 -.245E+02 -.122E+02 0.593E+02 0.295E+02 0.183E+01 -.635E+01 -.508E+01 -.169E-03 0.269E-03 0.421E-03 0.168E+01 0.120E+02 0.173E+03 0.395E-01 -.149E+02 -.178E+03 -.173E+01 0.284E+01 0.446E+01 -.424E-03 0.618E-03 0.314E-03 -.494E+02 0.308E+02 -.462E+01 0.555E+02 -.352E+02 0.796E+01 -.614E+01 0.442E+01 -.332E+01 0.181E-03 -.170E-03 0.269E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 -.237E-03 0.182E-03 -.425E-03 -.494E+02 0.308E+02 -.462E+01 0.555E+02 -.352E+02 0.796E+01 -.614E+01 0.442E+01 -.332E+01 0.181E-03 -.170E-03 0.269E-03 0.410E+02 -.237E+02 0.136E+03 -.464E+02 0.288E+02 -.138E+03 0.538E+01 -.507E+01 0.226E+01 -.237E-03 0.182E-03 -.425E-03 0.562E+02 0.505E+02 0.582E+02 -.621E+02 -.554E+02 -.611E+02 0.598E+01 0.496E+01 0.297E+01 0.586E-03 0.269E-03 0.252E-03 -.349E+02 -.240E+02 0.114E+03 0.410E+02 0.279E+02 -.113E+03 -.608E+01 -.385E+01 -.310E+00 0.608E-03 0.515E-04 -.403E-03 0.562E+02 0.505E+02 0.582E+02 -.621E+02 -.554E+02 -.611E+02 0.598E+01 0.496E+01 0.297E+01 0.586E-03 0.269E-03 0.252E-03 -.349E+02 -.240E+02 0.114E+03 0.410E+02 0.279E+02 -.113E+03 -.608E+01 -.385E+01 -.310E+00 0.608E-03 0.515E-04 -.403E-03 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.226E+02 0.291E+01 -.736E+01 0.572E+00 0.366E-03 -.684E-03 0.137E-03 -.922E+01 0.227E+02 0.190E+03 0.987E+01 -.282E+02 -.195E+03 -.624E+00 0.552E+01 0.473E+01 0.405E-03 -.102E-02 -.102E-02 0.257E+02 -.586E+02 0.221E+02 -.286E+02 0.660E+02 -.226E+02 0.291E+01 -.736E+01 0.572E+00 0.366E-03 -.684E-03 0.137E-03 -.922E+01 0.227E+02 0.190E+03 0.987E+01 -.282E+02 -.195E+03 -.624E+00 0.552E+01 0.473E+01 0.405E-03 -.102E-02 -.102E-02 -.685E+02 -.187E+02 0.730E+02 0.758E+02 0.200E+02 -.760E+02 -.730E+01 -.132E+01 0.299E+01 0.386E-03 -.566E-04 -.469E-03 0.568E+00 -.253E+01 0.161E+03 -.388E+01 0.307E+01 -.166E+03 0.332E+01 -.536E+00 0.466E+01 -.320E-03 0.245E-03 -.784E-03 -.685E+02 -.187E+02 0.730E+02 0.758E+02 0.200E+02 -.760E+02 -.730E+01 -.132E+01 0.299E+01 0.386E-03 -.566E-04 -.469E-03 0.568E+00 -.253E+01 0.161E+03 -.388E+01 0.307E+01 -.166E+03 0.332E+01 -.536E+00 0.466E+01 -.320E-03 0.245E-03 -.784E-03 0.296E+02 0.266E+02 0.823E+02 -.318E+02 -.305E+02 -.862E+02 0.216E+01 0.384E+01 0.385E+01 -.976E-04 -.389E-03 -.706E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.635E-03 -.101E-03 -.262E-03 0.296E+02 0.266E+02 0.823E+02 -.318E+02 -.305E+02 -.862E+02 0.216E+01 0.384E+01 0.385E+01 -.976E-04 -.389E-03 -.706E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.635E-03 -.101E-03 -.262E-03 0.271E+01 -.207E+02 -.407E+02 -.386E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 -.134E-04 0.581E-05 0.369E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.334E+00 0.718E+01 0.249E+01 0.455E-04 0.781E-04 0.127E-03 0.271E+01 -.207E+02 -.407E+02 -.386E+01 0.249E+02 0.350E+02 0.117E+01 -.423E+01 0.566E+01 -.134E-04 0.581E-05 0.369E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.334E+00 0.718E+01 0.249E+01 0.455E-04 0.781E-04 0.127E-03 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.399E+01 0.140E+01 0.324E-04 0.605E-04 0.210E-03 -.510E+02 -.198E+02 -.149E+03 0.574E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.315E+01 0.882E-04 -.116E-03 0.706E-04 -.492E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.399E+01 0.140E+01 0.324E-04 0.605E-04 0.210E-03 -.510E+02 -.198E+02 -.149E+03 0.574E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.315E+01 0.882E-04 -.116E-03 0.706E-04 0.474E+02 0.157E+02 -.106E+03 -.535E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.184E-03 -.221E-03 0.164E-03 0.525E+02 -.177E+02 -.147E+03 -.590E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 -.555E-04 0.515E-04 0.281E-04 0.474E+02 0.157E+02 -.106E+03 -.535E+02 -.198E+02 0.104E+03 0.599E+01 0.402E+01 0.154E+01 -.184E-03 -.221E-03 0.164E-03 0.525E+02 -.177E+02 -.147E+03 -.590E+02 0.201E+02 0.144E+03 0.654E+01 -.235E+01 0.316E+01 -.555E-04 0.515E-04 0.281E-04 -.317E+01 -.139E+02 -.481E+02 0.428E+01 0.177E+02 0.429E+02 -.113E+01 -.380E+01 0.523E+01 0.819E-04 0.169E-03 0.343E-04 -.131E+02 0.657E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.823E-01 0.745E+01 0.209E+01 -.475E-04 -.570E-04 -.260E-04 -.317E+01 -.139E+02 -.481E+02 0.428E+01 0.177E+02 0.429E+02 -.113E+01 -.380E+01 0.523E+01 0.819E-04 0.169E-03 0.343E-04 -.131E+02 0.657E+02 -.153E+03 0.132E+02 -.731E+02 0.151E+03 -.823E-01 0.745E+01 0.209E+01 -.475E-04 -.570E-04 -.260E-04 0.576E+02 -.575E+02 -.208E+03 -.635E+02 0.632E+02 0.210E+03 0.587E+01 -.576E+01 -.193E+01 -.633E-04 -.950E-04 -.775E-04 0.387E+02 0.107E+02 -.336E+01 -.454E+02 -.123E+02 -.713E+00 0.664E+01 0.158E+01 0.405E+01 -.321E-04 0.759E-04 0.337E-03 0.576E+02 -.575E+02 -.208E+03 -.635E+02 0.632E+02 0.210E+03 0.587E+01 -.576E+01 -.193E+01 -.633E-04 -.950E-04 -.775E-04 0.387E+02 0.107E+02 -.336E+01 -.454E+02 -.123E+02 -.713E+00 0.664E+01 0.158E+01 0.405E+01 -.321E-04 0.759E-04 0.337E-03 -.617E+01 0.531E+02 -.247E+03 0.677E+01 -.588E+02 0.253E+03 -.618E+00 0.573E+01 -.618E+01 0.172E-03 -.265E-03 0.101E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.212E+01 -.632E+01 0.271E+01 0.387E+01 0.337E-04 -.410E-04 0.388E-03 -.617E+01 0.531E+02 -.247E+03 0.677E+01 -.588E+02 0.253E+03 -.618E+00 0.573E+01 -.618E+01 0.172E-03 -.265E-03 0.101E-03 -.332E+02 0.223E+02 -.601E+01 0.395E+02 -.250E+02 0.212E+01 -.632E+01 0.271E+01 0.387E+01 0.337E-04 -.410E-04 0.388E-03 ----------------------------------------------------------------------------------------------- 0.513E+00 0.360E+02 0.151E+03 -.142E-12 0.291E-12 0.717E-11 -.556E+00 -.360E+02 -.151E+03 0.273E-01 -.175E-01 -.168E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20422 -0.13115 15.14006 0.014660 -0.008853 -0.010180 3.40101 4.81915 15.14006 0.014660 -0.008853 -0.010180 6.93559 9.14041 21.22305 -0.002698 -0.011295 -0.003006 3.33035 4.19011 21.22305 -0.002698 -0.011295 -0.003006 3.23827 8.19463 19.00940 -0.000121 -0.020515 -0.008704 3.83968 1.51217 12.62896 -0.000251 -0.026953 0.025217 6.84351 3.24434 19.00940 -0.000121 -0.020515 -0.008704 0.23445 6.46246 12.62896 -0.000251 -0.026953 0.025217 0.87716 2.45460 18.78824 -0.008823 0.009387 0.003178 6.34704 7.39841 12.30770 -0.013585 0.015099 0.002436 4.48239 7.40490 18.78824 -0.008823 0.009387 0.003178 2.74181 2.44811 12.30770 -0.013585 0.015099 0.002436 3.31791 8.73860 20.48207 0.000168 -0.002358 -0.000294 3.92426 0.35445 11.77441 0.004938 -0.015546 -0.012189 6.92315 3.78830 20.48207 0.000168 -0.002358 -0.000294 0.31903 5.30474 11.77441 0.004938 -0.015546 -0.012189 3.11174 9.34429 18.14298 0.001705 0.002805 0.000030 3.59365 0.99358 14.09998 -0.001629 0.004977 -0.006551 6.71698 4.39399 18.14298 0.001705 0.002805 0.000030 -0.01158 5.94388 14.09998 -0.001629 0.004977 -0.006551 2.07376 7.27906 18.94731 0.003715 0.010893 -0.000688 5.14091 2.27886 12.70602 0.021351 0.013896 -0.001607 5.67899 2.32876 18.94731 0.003715 0.010893 -0.000688 1.53568 7.22915 12.70602 0.021351 0.013896 -0.001607 1.13765 0.61551 16.57215 0.002895 0.005059 0.006459 5.44408 8.78635 14.21102 0.014712 -0.018324 -0.019642 4.74289 5.56581 16.57215 0.002895 0.005059 0.006459 1.83884 3.83605 14.21102 0.014712 -0.018324 -0.019642 1.86296 5.14525 16.64066 -0.028154 -0.018579 -0.012598 4.91154 4.60223 13.88359 -0.008143 0.020391 0.019368 5.46819 0.19495 16.64066 -0.028154 -0.018579 -0.012598 1.30630 9.55253 13.88359 -0.008143 0.020391 0.019368 0.54279 7.71349 15.88374 -0.005985 0.009289 0.023097 6.72041 1.88408 14.64995 0.025372 0.018399 -0.019654 4.14803 2.76319 15.88374 -0.005985 0.009289 0.023097 3.11518 6.83438 14.64995 0.025372 0.018399 -0.019654 1.26043 0.58872 20.65576 -0.018021 0.019979 -0.034530 1.23856 7.88069 21.99197 -0.023994 -0.004798 0.009400 4.86566 5.53902 20.65576 -0.018021 0.019979 -0.034530 4.84379 2.93039 21.99197 -0.023994 -0.004798 0.009400 1.75540 5.50473 20.76474 0.025372 0.008497 0.012229 1.83104 2.91728 21.98207 0.006050 -0.037614 -0.002837 5.36064 0.55444 20.76474 0.025372 0.008497 0.012229 5.43627 7.86758 21.98207 0.006050 -0.037614 -0.002837 3.41971 5.12495 23.14978 0.006224 -0.018227 0.009299 3.29802 3.38525 19.39220 -0.004036 -0.003847 -0.014895 7.02495 0.17465 23.14978 0.006224 -0.018227 0.009299 6.90325 8.33555 19.39220 -0.004036 -0.003847 -0.014895 0.93680 1.34766 17.18198 0.001525 -0.004697 -0.004494 5.77653 8.25217 13.37436 -0.002990 0.007286 0.017744 4.54203 6.29795 17.18198 0.001525 -0.004697 -0.004494 2.17130 3.30188 13.37436 -0.002990 0.007286 0.017744 1.86028 0.10412 16.98498 0.001255 0.000946 0.002418 4.75980 9.43998 13.91195 -0.002804 0.002542 -0.003324 5.46551 5.05442 16.98498 0.001255 0.000946 0.002418 1.15457 4.48969 13.91195 -0.002804 0.002542 -0.003324 1.14918 4.57854 16.28923 0.027806 0.017239 0.011251 5.76392 5.12741 13.91938 0.000819 -0.001105 -0.002222 4.75442 9.52884 16.28923 0.027806 0.017239 0.011251 2.15868 0.17712 13.91938 0.000819 -0.001105 -0.002222 1.48531 6.05459 16.55846 0.004490 -0.001876 0.004040 5.01130 3.83834 13.24349 0.006835 -0.007756 -0.012206 5.09055 1.10429 16.55846 0.004490 -0.001876 0.004040 1.40606 8.78863 13.24349 0.006835 -0.007756 -0.012206 1.44187 7.87141 15.51148 0.011621 0.001885 -0.006909 6.11928 1.99282 13.80578 0.000290 -0.004393 0.012537 5.04710 2.92112 15.51148 0.011621 0.001885 -0.006909 2.51404 6.94311 13.80578 0.000290 -0.004393 0.012537 0.18829 7.03010 15.18053 0.000299 -0.009131 -0.011619 0.34257 2.36489 14.44041 -0.022979 -0.014719 0.013860 3.79353 2.07981 15.18053 0.000299 -0.009131 -0.011619 3.94780 7.31518 14.44041 -0.022979 -0.014719 0.013860 1.10439 1.18091 19.85530 0.004138 -0.012036 0.036151 1.20313 6.94547 21.65474 -0.003537 0.001520 -0.001051 4.70963 6.13120 19.85530 0.004138 -0.012036 0.036151 4.80837 1.99517 21.65474 -0.003537 0.001520 -0.001051 2.08070 0.05986 20.45773 0.013411 -0.008211 0.001188 2.08044 8.19737 21.55892 0.012943 0.007609 -0.006722 5.68594 5.01016 20.45773 0.013411 -0.008211 0.001188 5.68568 3.24707 21.55892 0.012943 0.007609 -0.006722 0.94745 4.95926 20.54624 -0.030863 -0.012920 -0.009528 0.98240 3.21553 21.55960 -0.005073 0.005689 -0.005312 4.55268 0.00896 20.54624 -0.030863 -0.012920 -0.009528 4.58763 8.16582 21.55960 -0.005073 0.005689 -0.005312 1.92266 6.09979 19.95194 -0.003758 0.008122 -0.010385 1.83746 1.96589 21.70049 -0.001659 0.034196 0.004258 5.52789 1.14950 19.95194 -0.003758 0.008122 -0.010385 5.44270 6.91618 21.70049 -0.001659 0.034196 0.004258 2.73482 5.77125 23.39252 -0.012445 0.018068 -0.005545 2.47737 3.18080 18.88479 0.004816 0.003619 0.012427 6.34005 0.82096 23.39252 -0.012445 0.018068 -0.005545 6.08260 8.13109 18.88479 0.004816 0.003619 0.012427 -0.13806 -0.47285 23.87431 -0.014391 0.012381 -0.006387 0.47931 7.99129 18.90409 -0.001472 0.003978 0.006493 3.46718 4.47745 23.87431 -0.014391 0.012381 -0.006387 4.08455 3.04099 18.90409 -0.001472 0.003978 0.006493 ----------------------------------------------------------------------------------- total drift: -0.015212 0.000801 -0.011512 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7901192087 eV energy without entropy= -504.7901192084 energy(sigma->0) = -504.79011921 d Force = 0.3832873E-03[ 0.307E-03, 0.460E-03] d Energy = 0.4073183E-03-0.240E-04 d Force =-0.4916756E+01[-0.492E+01,-0.492E+01] d Ewald =-0.4916756E+01-0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1057907E-02 (-0.5267586E-01) number of electron 320.0000003 magnetization augmentation part 24.2904971 magnetization free energy = -0.499470977881E+03 energy without entropy= -0.499470977880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1018711E-02 (-0.1116135E-02) number of electron 320.0000003 magnetization augmentation part 24.2910604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 0.9760 free energy = -0.499471996592E+03 energy without entropy= -0.499471996592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6860841E-04 (-0.2396819E-04) number of electron 320.0000003 magnetization augmentation part 24.2908691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 1.0081 1.8697 free energy = -0.499471927984E+03 energy without entropy= -0.499471927983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8116112E-05 (-0.2006187E-04) number of electron 320.0000003 magnetization augmentation part 24.2905737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.1154 1.0974 1.0974 free energy = -0.499471919867E+03 energy without entropy= -0.499471919867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5060829E-06 (-0.5511590E-05) number of electron 320.0000003 magnetization augmentation part 24.2905737 magnetization free energy = -0.499471919361E+03 energy without entropy= -0.499471919361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.6150 4 -44.6150 5-100.0783 6 -96.0362 7-100.0783 8 -96.0362 9 -79.8461 10 -75.7012 11 -79.8461 12 -75.7012 13 -80.1803 14 -75.3111 15 -80.1803 16 -75.3111 17 -79.4094 18 -76.1691 19 -79.4094 20 -76.1691 21 -79.7588 22 -75.9459 23 -79.7588 24 -75.9459 25 -78.5499 26 -77.0882 27 -78.5499 28 -77.0882 29 -78.4413 30 -76.6422 31 -78.4413 32 -76.6422 33 -77.5502 34 -77.2994 35 -77.5502 36 -77.2994 37 -80.7511 38 -80.7370 39 -80.7511 40 -80.7370 41 -80.7144 42 -80.5654 43 -80.7144 44 -80.5654 45 -81.6554 46 -79.8974 47 -81.6554 48 -79.8974 49 -42.4843 50 -39.3608 51 -42.4843 52 -39.3608 53 -42.3263 54 -40.5151 55 -42.3263 56 -40.5151 57 -42.3051 58 -39.8371 59 -42.3051 60 -39.8371 61 -41.9081 62 -39.7649 63 -41.9081 64 -39.7649 65 -41.3795 66 -39.7060 67 -41.3795 68 -39.7060 69 -40.0192 70 -41.0178 71 -40.0192 72 -41.0178 73 -43.7349 74 -44.1792 75 -43.7349 76 -44.1792 77 -44.1204 78 -44.1313 79 -44.1204 80 -44.1313 81 -44.0539 82 -44.0929 83 -44.0539 84 -44.0929 85 -43.4655 86 -44.0342 87 -43.4655 88 -44.0342 89 -45.5069 90 -43.2857 91 -45.5069 92 -43.2857 93 -45.4781 94 -43.2396 95 -45.4781 96 -43.2396 E-fermi : -1.7161 XC(G=0): -4.2249 alpha+bet : -3.1374 Fermi energy: -1.7161334601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5241 2.00000 2 -28.5061 2.00000 3 -26.3583 2.00000 4 -26.3489 2.00000 5 -25.7242 2.00000 6 -25.6294 2.00000 7 -25.5220 2.00000 8 -25.4417 2.00000 9 -25.4211 2.00000 10 -25.1917 2.00000 11 -25.0676 2.00000 12 -25.0205 2.00000 13 -24.6177 2.00000 14 -24.6103 2.00000 15 -24.4442 2.00000 16 -24.4222 2.00000 17 -24.3838 2.00000 18 -24.3653 2.00000 19 -24.3231 2.00000 20 -24.3094 2.00000 21 -24.1462 2.00000 22 -24.0435 2.00000 23 -23.3172 2.00000 24 -23.2919 2.00000 25 -23.1650 2.00000 26 -23.1621 2.00000 27 -22.1746 2.00000 28 -22.1739 2.00000 29 -21.8321 2.00000 30 -21.8247 2.00000 31 -21.6178 2.00000 32 -21.5348 2.00000 33 -21.3042 2.00000 34 -21.1941 2.00000 35 -20.3852 2.00000 36 -20.3278 2.00000 37 -20.2961 2.00000 38 -20.2644 2.00000 39 -20.1006 2.00000 40 -20.0226 2.00000 41 -14.8400 2.00000 42 -14.4452 2.00000 43 -14.2140 2.00000 44 -14.1907 2.00000 45 -13.8613 2.00000 46 -13.7337 2.00000 47 -13.4664 2.00000 48 -13.1370 2.00000 49 -12.9609 2.00000 50 -12.8335 2.00000 51 -12.8257 2.00000 52 -12.8110 2.00000 53 -12.6005 2.00000 54 -12.5707 2.00000 55 -12.0607 2.00000 56 -11.8560 2.00000 57 -11.7739 2.00000 58 -11.6361 2.00000 59 -11.5818 2.00000 60 -11.3364 2.00000 61 -11.3089 2.00000 62 -11.2231 2.00000 63 -11.0379 2.00000 64 -10.8691 2.00000 65 -10.8202 2.00000 66 -10.7198 2.00000 67 -10.7050 2.00000 68 -10.6975 2.00000 69 -10.5870 2.00000 70 -10.4779 2.00000 71 -10.4012 2.00000 72 -10.2402 2.00000 73 -10.1691 2.00000 74 -10.0536 2.00000 75 -10.0331 2.00000 76 -10.0226 2.00000 77 -9.9772 2.00000 78 -9.7688 2.00000 79 -9.7588 2.00000 80 -9.7488 2.00000 81 -9.7318 2.00000 82 -9.6096 2.00000 83 -9.6088 2.00000 84 -9.4858 2.00000 85 -9.1716 2.00000 86 -8.8789 2.00000 87 -8.7239 2.00000 88 -8.6866 2.00000 89 -8.5089 2.00000 90 -8.4876 2.00000 91 -8.4801 2.00000 92 -8.3614 2.00000 93 -8.3552 2.00000 94 -8.3178 2.00000 95 -8.2135 2.00000 96 -8.1658 2.00000 97 -8.0938 2.00000 98 -8.0899 2.00000 99 -7.9728 2.00000 100 -7.9675 2.00000 101 -7.9056 2.00000 102 -7.9040 2.00000 103 -7.8919 2.00000 104 -7.8418 2.00000 105 -7.8185 2.00000 106 -7.8166 2.00000 107 -7.7505 2.00000 108 -7.7385 2.00000 109 -7.7214 2.00000 110 -7.5224 2.00000 111 -7.5171 2.00000 112 -7.4819 2.00000 113 -7.4535 2.00000 114 -7.3173 2.00000 115 -7.1420 2.00000 116 -6.9388 2.00000 117 -6.8000 2.00000 118 -6.7815 2.00000 119 -6.7672 2.00000 120 -6.7198 2.00000 121 -6.7088 2.00000 122 -6.6766 2.00000 123 -6.4918 2.00000 124 -6.4903 2.00000 125 -6.3355 2.00000 126 -6.3238 2.00000 127 -6.2316 2.00000 128 -6.2275 2.00000 129 -6.1790 2.00000 130 -6.0520 2.00000 131 -6.0373 2.00000 132 -5.9758 2.00000 133 -5.3841 2.00000 134 -5.3303 2.00000 135 -5.3234 2.00000 136 -5.2152 2.00000 137 -5.0430 2.00000 138 -4.9810 2.00000 139 -4.8553 2.00000 140 -4.7655 2.00000 141 -4.5129 2.00000 142 -4.4845 2.00000 143 -4.4304 2.00000 144 -4.2858 2.00000 145 -4.2692 2.00000 146 -4.1563 2.00000 147 -3.9364 2.00000 148 -3.9103 2.00000 149 -3.8101 2.00000 150 -3.8049 2.00000 151 -3.7052 2.00000 152 -3.6828 2.00000 153 -3.5591 2.00000 154 -3.4254 2.00000 155 -2.4688 2.00000 156 -2.4070 2.00000 157 -2.2585 2.00000 158 -2.1549 2.00000 159 -1.9546 2.00000 160 -1.9287 2.00000 161 -1.5058 0.00000 162 -0.2865 0.00000 163 0.0010 0.00000 164 0.3651 0.00000 165 1.0307 0.00000 166 1.2559 0.00000 167 1.5179 0.00000 168 1.8467 0.00000 169 1.9664 0.00000 170 1.9811 0.00000 171 1.9945 0.00000 172 2.2518 0.00000 173 2.4608 0.00000 174 2.5055 0.00000 175 2.6913 0.00000 176 2.7666 0.00000 177 2.8699 0.00000 178 2.9543 0.00000 179 2.9918 0.00000 180 3.0144 0.00000 181 3.0217 0.00000 182 3.1762 0.00000 183 3.2071 0.00000 184 3.2920 0.00000 185 3.3897 0.00000 186 3.4758 0.00000 187 3.5576 0.00000 188 3.7519 0.00000 189 3.7700 0.00000 190 3.7973 0.00000 191 3.8102 0.00000 192 3.9439 0.00000 193 4.1251 0.00000 194 4.1361 0.00000 195 4.1525 0.00000 196 4.2149 0.00000 197 4.2803 0.00000 198 4.4787 0.00000 199 4.5303 0.00000 200 4.6110 0.00000 201 4.7224 0.00000 202 4.9829 0.00000 203 4.9908 0.00000 204 5.0533 0.00000 205 5.1659 0.00000 206 5.2380 0.00000 207 5.2917 0.00000 208 5.2939 0.00000 209 5.3387 0.00000 210 5.3560 0.00000 211 5.4780 0.00000 212 5.5072 0.00000 213 5.5617 0.00000 214 5.5844 0.00000 215 5.6575 0.00000 216 5.6604 0.00000 217 5.7521 0.00000 218 5.7945 0.00000 219 5.8095 0.00000 220 5.8679 0.00000 221 5.8890 0.00000 222 5.9668 0.00000 223 5.9877 0.00000 224 6.0699 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5175 2.00000 2 -28.5084 2.00000 3 -26.3555 2.00000 4 -26.3508 2.00000 5 -25.7056 2.00000 6 -25.6602 2.00000 7 -25.4989 2.00000 8 -25.4604 2.00000 9 -25.3746 2.00000 10 -25.2604 2.00000 11 -25.0604 2.00000 12 -25.0378 2.00000 13 -24.6722 2.00000 14 -24.6602 2.00000 15 -24.4380 2.00000 16 -24.4305 2.00000 17 -24.4269 2.00000 18 -24.4164 2.00000 19 -24.2124 2.00000 20 -24.1808 2.00000 21 -24.1233 2.00000 22 -24.0463 2.00000 23 -23.3123 2.00000 24 -23.2996 2.00000 25 -23.1641 2.00000 26 -23.1627 2.00000 27 -22.1714 2.00000 28 -22.1708 2.00000 29 -21.8601 2.00000 30 -21.8593 2.00000 31 -21.5732 2.00000 32 -21.5313 2.00000 33 -21.2685 2.00000 34 -21.2164 2.00000 35 -20.3660 2.00000 36 -20.3324 2.00000 37 -20.3023 2.00000 38 -20.2910 2.00000 39 -20.0749 2.00000 40 -20.0363 2.00000 41 -14.8122 2.00000 42 -14.6357 2.00000 43 -14.2085 2.00000 44 -14.1963 2.00000 45 -13.8650 2.00000 46 -13.7861 2.00000 47 -13.3255 2.00000 48 -13.2618 2.00000 49 -13.0819 2.00000 50 -13.0263 2.00000 51 -12.7806 2.00000 52 -12.7534 2.00000 53 -12.5700 2.00000 54 -12.5067 2.00000 55 -11.9770 2.00000 56 -11.9286 2.00000 57 -11.6007 2.00000 58 -11.5254 2.00000 59 -11.4890 2.00000 60 -11.2836 2.00000 61 -11.2584 2.00000 62 -11.2344 2.00000 63 -10.9842 2.00000 64 -10.8799 2.00000 65 -10.8213 2.00000 66 -10.7775 2.00000 67 -10.7401 2.00000 68 -10.6424 2.00000 69 -10.5748 2.00000 70 -10.4871 2.00000 71 -10.2922 2.00000 72 -10.2210 2.00000 73 -10.1081 2.00000 74 -10.0776 2.00000 75 -10.0387 2.00000 76 -9.9959 2.00000 77 -9.9704 2.00000 78 -9.9668 2.00000 79 -9.7638 2.00000 80 -9.7499 2.00000 81 -9.6929 2.00000 82 -9.5867 2.00000 83 -9.5540 2.00000 84 -9.4554 2.00000 85 -9.1255 2.00000 86 -8.8839 2.00000 87 -8.8104 2.00000 88 -8.7091 2.00000 89 -8.5735 2.00000 90 -8.5459 2.00000 91 -8.3948 2.00000 92 -8.3654 2.00000 93 -8.3175 2.00000 94 -8.2850 2.00000 95 -8.2084 2.00000 96 -8.1317 2.00000 97 -8.1019 2.00000 98 -8.0939 2.00000 99 -8.0559 2.00000 100 -8.0305 2.00000 101 -8.0108 2.00000 102 -7.9725 2.00000 103 -7.9337 2.00000 104 -7.8286 2.00000 105 -7.8116 2.00000 106 -7.7580 2.00000 107 -7.7457 2.00000 108 -7.7031 2.00000 109 -7.6536 2.00000 110 -7.5403 2.00000 111 -7.4990 2.00000 112 -7.4953 2.00000 113 -7.4567 2.00000 114 -7.4485 2.00000 115 -7.0747 2.00000 116 -7.0285 2.00000 117 -6.8276 2.00000 118 -6.8180 2.00000 119 -6.7338 2.00000 120 -6.7146 2.00000 121 -6.6879 2.00000 122 -6.6407 2.00000 123 -6.4219 2.00000 124 -6.4061 2.00000 125 -6.3437 2.00000 126 -6.3301 2.00000 127 -6.2861 2.00000 128 -6.2021 2.00000 129 -6.1778 2.00000 130 -6.1610 2.00000 131 -6.0900 2.00000 132 -6.0661 2.00000 133 -5.3979 2.00000 134 -5.3675 2.00000 135 -5.3090 2.00000 136 -5.2254 2.00000 137 -5.0175 2.00000 138 -4.9817 2.00000 139 -4.8375 2.00000 140 -4.7996 2.00000 141 -4.5046 2.00000 142 -4.5019 2.00000 143 -4.3700 2.00000 144 -4.3138 2.00000 145 -4.2751 2.00000 146 -4.2315 2.00000 147 -3.9479 2.00000 148 -3.9423 2.00000 149 -3.7890 2.00000 150 -3.7755 2.00000 151 -3.7064 2.00000 152 -3.7039 2.00000 153 -3.5152 2.00000 154 -3.4487 2.00000 155 -2.4397 2.00000 156 -2.4104 2.00000 157 -2.2290 2.00000 158 -2.1778 2.00000 159 -1.9553 2.00000 160 -1.9431 2.00000 161 -1.1582 0.00000 162 -0.4464 0.00000 163 0.3456 0.00000 164 0.4604 0.00000 165 0.7429 0.00000 166 1.1793 0.00000 167 1.4973 0.00000 168 1.6431 0.00000 169 1.8161 0.00000 170 1.8578 0.00000 171 2.1901 0.00000 172 2.3522 0.00000 173 2.4763 0.00000 174 2.4849 0.00000 175 2.5941 0.00000 176 2.7343 0.00000 177 2.7868 0.00000 178 2.9173 0.00000 179 3.0836 0.00000 180 3.0913 0.00000 181 3.1323 0.00000 182 3.1641 0.00000 183 3.3073 0.00000 184 3.3814 0.00000 185 3.3892 0.00000 186 3.4925 0.00000 187 3.5359 0.00000 188 3.6778 0.00000 189 3.7910 0.00000 190 3.8364 0.00000 191 3.9106 0.00000 192 4.0446 0.00000 193 4.2019 0.00000 194 4.2556 0.00000 195 4.3201 0.00000 196 4.3716 0.00000 197 4.4488 0.00000 198 4.5229 0.00000 199 4.6334 0.00000 200 4.6431 0.00000 201 4.8154 0.00000 202 4.8187 0.00000 203 4.8855 0.00000 204 4.9976 0.00000 205 5.0290 0.00000 206 5.1200 0.00000 207 5.1606 0.00000 208 5.2245 0.00000 209 5.2985 0.00000 210 5.4064 0.00000 211 5.4269 0.00000 212 5.4951 0.00000 213 5.5489 0.00000 214 5.5709 0.00000 215 5.6628 0.00000 216 5.6853 0.00000 217 5.7508 0.00000 218 5.7947 0.00000 219 5.8041 0.00000 220 5.8497 0.00000 221 5.9075 0.00000 222 5.9376 0.00000 223 6.0280 0.00000 224 6.0372 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5151 2.00000 2 -28.5151 2.00000 3 -26.3535 2.00000 4 -26.3535 2.00000 5 -25.6715 2.00000 6 -25.6715 2.00000 7 -25.5400 2.00000 8 -25.5400 2.00000 9 -25.2226 2.00000 10 -25.2226 2.00000 11 -25.0804 2.00000 12 -25.0804 2.00000 13 -24.6124 2.00000 14 -24.6124 2.00000 15 -24.4333 2.00000 16 -24.4333 2.00000 17 -24.3740 2.00000 18 -24.3740 2.00000 19 -24.3170 2.00000 20 -24.3170 2.00000 21 -24.0904 2.00000 22 -24.0904 2.00000 23 -23.3050 2.00000 24 -23.3050 2.00000 25 -23.1636 2.00000 26 -23.1636 2.00000 27 -22.1743 2.00000 28 -22.1743 2.00000 29 -21.8297 2.00000 30 -21.8297 2.00000 31 -21.5743 2.00000 32 -21.5743 2.00000 33 -21.2534 2.00000 34 -21.2534 2.00000 35 -20.3525 2.00000 36 -20.3525 2.00000 37 -20.2797 2.00000 38 -20.2797 2.00000 39 -20.0624 2.00000 40 -20.0624 2.00000 41 -14.6947 2.00000 42 -14.6947 2.00000 43 -14.2025 2.00000 44 -14.2025 2.00000 45 -13.6264 2.00000 46 -13.6264 2.00000 47 -13.4348 2.00000 48 -13.4348 2.00000 49 -12.9082 2.00000 50 -12.9082 2.00000 51 -12.8079 2.00000 52 -12.8079 2.00000 53 -12.6277 2.00000 54 -12.6277 2.00000 55 -11.9097 2.00000 56 -11.9097 2.00000 57 -11.6483 2.00000 58 -11.6483 2.00000 59 -11.4849 2.00000 60 -11.4849 2.00000 61 -11.2911 2.00000 62 -11.2911 2.00000 63 -10.9259 2.00000 64 -10.9259 2.00000 65 -10.7796 2.00000 66 -10.7796 2.00000 67 -10.7524 2.00000 68 -10.7524 2.00000 69 -10.5709 2.00000 70 -10.5709 2.00000 71 -10.2962 2.00000 72 -10.2962 2.00000 73 -10.0886 2.00000 74 -10.0886 2.00000 75 -10.0225 2.00000 76 -10.0225 2.00000 77 -9.8360 2.00000 78 -9.8360 2.00000 79 -9.7340 2.00000 80 -9.7340 2.00000 81 -9.6974 2.00000 82 -9.6974 2.00000 83 -9.5717 2.00000 84 -9.5717 2.00000 85 -8.9940 2.00000 86 -8.9940 2.00000 87 -8.7010 2.00000 88 -8.7010 2.00000 89 -8.5118 2.00000 90 -8.5118 2.00000 91 -8.4496 2.00000 92 -8.4496 2.00000 93 -8.3289 2.00000 94 -8.3289 2.00000 95 -8.1551 2.00000 96 -8.1551 2.00000 97 -8.0954 2.00000 98 -8.0954 2.00000 99 -8.0154 2.00000 100 -8.0154 2.00000 101 -7.9510 2.00000 102 -7.9510 2.00000 103 -7.8473 2.00000 104 -7.8473 2.00000 105 -7.7588 2.00000 106 -7.7588 2.00000 107 -7.7294 2.00000 108 -7.7294 2.00000 109 -7.5712 2.00000 110 -7.5712 2.00000 111 -7.4826 2.00000 112 -7.4826 2.00000 113 -7.4531 2.00000 114 -7.4531 2.00000 115 -7.0883 2.00000 116 -7.0883 2.00000 117 -6.8730 2.00000 118 -6.8730 2.00000 119 -6.7077 2.00000 120 -6.7077 2.00000 121 -6.6802 2.00000 122 -6.6802 2.00000 123 -6.4446 2.00000 124 -6.4446 2.00000 125 -6.3069 2.00000 126 -6.3069 2.00000 127 -6.2070 2.00000 128 -6.2070 2.00000 129 -6.1534 2.00000 130 -6.1534 2.00000 131 -6.0128 2.00000 132 -6.0128 2.00000 133 -5.3325 2.00000 134 -5.3325 2.00000 135 -5.2647 2.00000 136 -5.2647 2.00000 137 -5.0253 2.00000 138 -5.0253 2.00000 139 -4.8032 2.00000 140 -4.8032 2.00000 141 -4.4876 2.00000 142 -4.4876 2.00000 143 -4.3331 2.00000 144 -4.3331 2.00000 145 -4.2623 2.00000 146 -4.2623 2.00000 147 -3.9383 2.00000 148 -3.9383 2.00000 149 -3.7766 2.00000 150 -3.7766 2.00000 151 -3.7236 2.00000 152 -3.7236 2.00000 153 -3.4853 2.00000 154 -3.4853 2.00000 155 -2.4296 2.00000 156 -2.4296 2.00000 157 -2.2064 2.00000 158 -2.2064 2.00000 159 -1.9474 2.00000 160 -1.9474 2.00000 161 -1.0817 0.00000 162 -1.0817 0.00000 163 0.4100 0.00000 164 0.4100 0.00000 165 1.2327 0.00000 166 1.2327 0.00000 167 1.5781 0.00000 168 1.5781 0.00000 169 1.9099 0.00000 170 1.9099 0.00000 171 2.1701 0.00000 172 2.1701 0.00000 173 2.4868 0.00000 174 2.4868 0.00000 175 2.6609 0.00000 176 2.6609 0.00000 177 2.9038 0.00000 178 2.9038 0.00000 179 3.0138 0.00000 180 3.0138 0.00000 181 3.1103 0.00000 182 3.1103 0.00000 183 3.2385 0.00000 184 3.2385 0.00000 185 3.4331 0.00000 186 3.4331 0.00000 187 3.6015 0.00000 188 3.6015 0.00000 189 3.7389 0.00000 190 3.7389 0.00000 191 3.9321 0.00000 192 3.9321 0.00000 193 4.2864 0.00000 194 4.2864 0.00000 195 4.4030 0.00000 196 4.4030 0.00000 197 4.5033 0.00000 198 4.5033 0.00000 199 4.6170 0.00000 200 4.6170 0.00000 201 4.7829 0.00000 202 4.7829 0.00000 203 4.9420 0.00000 204 4.9420 0.00000 205 5.0113 0.00000 206 5.0113 0.00000 207 5.2052 0.00000 208 5.2052 0.00000 209 5.2342 0.00000 210 5.2342 0.00000 211 5.4535 0.00000 212 5.4535 0.00000 213 5.5338 0.00000 214 5.5338 0.00000 215 5.6250 0.00000 216 5.6250 0.00000 217 5.7136 0.00000 218 5.7136 0.00000 219 5.8477 0.00000 220 5.8477 0.00000 221 5.9297 0.00000 222 5.9297 0.00000 223 5.9905 0.00000 224 5.9905 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5131 2.00000 2 -28.5128 2.00000 3 -26.3542 2.00000 4 -26.3519 2.00000 5 -25.6650 2.00000 6 -25.6539 2.00000 7 -25.5626 2.00000 8 -25.5559 2.00000 9 -25.2209 2.00000 10 -25.1980 2.00000 11 -25.1047 2.00000 12 -25.0922 2.00000 13 -24.6769 2.00000 14 -24.6738 2.00000 15 -24.4330 2.00000 16 -24.4321 2.00000 17 -24.4269 2.00000 18 -24.4147 2.00000 19 -24.1992 2.00000 20 -24.1983 2.00000 21 -24.0802 2.00000 22 -24.0771 2.00000 23 -23.3129 2.00000 24 -23.2984 2.00000 25 -23.1650 2.00000 26 -23.1627 2.00000 27 -22.1730 2.00000 28 -22.1694 2.00000 29 -21.8675 2.00000 30 -21.8570 2.00000 31 -21.5623 2.00000 32 -21.5291 2.00000 33 -21.2735 2.00000 34 -21.2193 2.00000 35 -20.3662 2.00000 36 -20.3363 2.00000 37 -20.2964 2.00000 38 -20.2929 2.00000 39 -20.0805 2.00000 40 -20.0304 2.00000 41 -14.7657 2.00000 42 -14.7179 2.00000 43 -14.2108 2.00000 44 -14.1940 2.00000 45 -13.7451 2.00000 46 -13.7186 2.00000 47 -13.4055 2.00000 48 -13.3613 2.00000 49 -13.0822 2.00000 50 -13.0434 2.00000 51 -12.8090 2.00000 52 -12.7463 2.00000 53 -12.5471 2.00000 54 -12.5432 2.00000 55 -11.8608 2.00000 56 -11.7756 2.00000 57 -11.6856 2.00000 58 -11.6569 2.00000 59 -11.4485 2.00000 60 -11.3249 2.00000 61 -11.3012 2.00000 62 -11.1446 2.00000 63 -10.9783 2.00000 64 -10.8931 2.00000 65 -10.8120 2.00000 66 -10.8116 2.00000 67 -10.7583 2.00000 68 -10.6616 2.00000 69 -10.6055 2.00000 70 -10.4432 2.00000 71 -10.2449 2.00000 72 -10.2201 2.00000 73 -10.0827 2.00000 74 -10.0809 2.00000 75 -10.0361 2.00000 76 -9.9893 2.00000 77 -9.9778 2.00000 78 -9.9417 2.00000 79 -9.7290 2.00000 80 -9.6878 2.00000 81 -9.6873 2.00000 82 -9.6722 2.00000 83 -9.5456 2.00000 84 -9.5290 2.00000 85 -9.0750 2.00000 86 -9.0243 2.00000 87 -8.7523 2.00000 88 -8.7394 2.00000 89 -8.6181 2.00000 90 -8.5559 2.00000 91 -8.3963 2.00000 92 -8.3718 2.00000 93 -8.2904 2.00000 94 -8.2846 2.00000 95 -8.1713 2.00000 96 -8.1696 2.00000 97 -8.1052 2.00000 98 -8.1009 2.00000 99 -8.0569 2.00000 100 -8.0478 2.00000 101 -7.9838 2.00000 102 -7.9711 2.00000 103 -7.8824 2.00000 104 -7.8491 2.00000 105 -7.7727 2.00000 106 -7.7543 2.00000 107 -7.6663 2.00000 108 -7.6577 2.00000 109 -7.5910 2.00000 110 -7.5632 2.00000 111 -7.5564 2.00000 112 -7.4718 2.00000 113 -7.4546 2.00000 114 -7.4095 2.00000 115 -7.1757 2.00000 116 -7.0290 2.00000 117 -6.9815 2.00000 118 -6.7618 2.00000 119 -6.7354 2.00000 120 -6.7209 2.00000 121 -6.6754 2.00000 122 -6.6425 2.00000 123 -6.4690 2.00000 124 -6.3799 2.00000 125 -6.3515 2.00000 126 -6.2825 2.00000 127 -6.2638 2.00000 128 -6.2215 2.00000 129 -6.1792 2.00000 130 -6.1693 2.00000 131 -6.0789 2.00000 132 -6.0684 2.00000 133 -5.4269 2.00000 134 -5.3414 2.00000 135 -5.2968 2.00000 136 -5.2022 2.00000 137 -5.0221 2.00000 138 -4.9612 2.00000 139 -4.8480 2.00000 140 -4.8323 2.00000 141 -4.5378 2.00000 142 -4.4280 2.00000 143 -4.3942 2.00000 144 -4.3332 2.00000 145 -4.2551 2.00000 146 -4.2350 2.00000 147 -3.9485 2.00000 148 -3.9341 2.00000 149 -3.8281 2.00000 150 -3.7486 2.00000 151 -3.7178 2.00000 152 -3.7146 2.00000 153 -3.4972 2.00000 154 -3.4472 2.00000 155 -2.4499 2.00000 156 -2.4101 2.00000 157 -2.2371 2.00000 158 -2.1636 2.00000 159 -1.9556 2.00000 160 -1.9385 2.00000 161 -0.8866 0.00000 162 -0.7467 0.00000 163 0.2244 0.00000 164 0.3159 0.00000 165 0.9404 0.00000 166 1.0818 0.00000 167 1.5347 0.00000 168 1.6935 0.00000 169 2.0606 0.00000 170 2.1034 0.00000 171 2.1640 0.00000 172 2.3024 0.00000 173 2.4732 0.00000 174 2.5648 0.00000 175 2.6667 0.00000 176 2.6792 0.00000 177 2.8331 0.00000 178 2.9318 0.00000 179 3.0030 0.00000 180 3.1233 0.00000 181 3.1415 0.00000 182 3.1713 0.00000 183 3.2557 0.00000 184 3.2672 0.00000 185 3.3415 0.00000 186 3.4471 0.00000 187 3.5827 0.00000 188 3.6171 0.00000 189 3.7154 0.00000 190 3.7172 0.00000 191 3.9153 0.00000 192 3.9398 0.00000 193 4.1727 0.00000 194 4.1808 0.00000 195 4.3358 0.00000 196 4.4053 0.00000 197 4.5091 0.00000 198 4.5177 0.00000 199 4.6765 0.00000 200 4.6979 0.00000 201 4.8030 0.00000 202 4.8599 0.00000 203 4.8710 0.00000 204 4.9874 0.00000 205 4.9989 0.00000 206 5.0146 0.00000 207 5.0622 0.00000 208 5.2017 0.00000 209 5.2569 0.00000 210 5.3611 0.00000 211 5.4137 0.00000 212 5.4952 0.00000 213 5.6109 0.00000 214 5.6115 0.00000 215 5.6589 0.00000 216 5.6653 0.00000 217 5.7121 0.00000 218 5.7293 0.00000 219 5.7704 0.00000 220 5.8469 0.00000 221 5.8825 0.00000 222 5.8871 0.00000 223 5.9513 0.00000 224 6.0125 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.002 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289026 Edisp (eV): -5.31872 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78879.47724 79292.07530-85801.73356 -393.45363 386.40744 323.62739 Hartree 83664.64205 84003.80078-78042.71329 -201.20090 187.29148 187.84906 E(xc) -1470.74219 -1470.08212 -1473.72823 -0.94693 1.04183 0.87031 Local ************************159480.14766 557.92330 -534.05587 -484.38891 n-local -843.03499 -835.39612 -856.93327 -2.88112 0.84297 1.11891 augment 207.33072 208.68546 219.90050 2.35708 -2.56677 -1.65857 Kinetic 6071.53256 6077.37144 6264.96356 38.75665 -38.57531 -28.34596 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73548 -6.49932 -5.86374 0.08810 -0.10777 -0.01341 ------------------------------------------------------------------------------------- Total 3.21441 0.79122 -3.22171 0.64255 0.27800 -0.94118 in kB 2.77469 0.68298 -2.78099 0.55465 0.23997 -0.81243 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.325E+01 0.139E+01 0.145E+03 -.263E+01 -.900E+00 -.147E+03 -.605E+00 -.515E+00 0.147E+01 0.143E-04 -.475E-04 -.916E-03 0.325E+01 0.139E+01 0.145E+03 -.263E+01 -.900E+00 -.147E+03 -.605E+00 -.515E+00 0.147E+01 0.143E-04 -.475E-04 -.916E-03 -.355E+00 0.756E+00 -.280E+03 0.121E+00 -.137E+01 0.279E+03 0.240E+00 0.613E+00 0.108E+01 -.205E-03 0.326E-04 0.285E-03 -.355E+00 0.756E+00 -.280E+03 0.121E+00 -.137E+01 0.279E+03 0.240E+00 0.613E+00 0.108E+01 -.205E-03 0.326E-04 0.285E-03 -.891E+01 -.635E+01 -.290E+03 0.760E+01 0.789E+01 0.284E+03 0.129E+01 -.155E+01 0.589E+01 0.417E-03 -.253E-03 0.213E-02 0.534E+01 0.267E+01 0.993E+03 -.653E+01 -.557E+01 -.999E+03 0.117E+01 0.291E+01 0.617E+01 -.354E-02 0.110E-02 -.659E-02 -.891E+01 -.635E+01 -.290E+03 0.760E+01 0.789E+01 0.284E+03 0.129E+01 -.155E+01 0.589E+01 0.417E-03 -.253E-03 0.213E-02 0.534E+01 0.267E+01 0.993E+03 -.653E+01 -.557E+01 -.999E+03 0.117E+01 0.291E+01 0.617E+01 -.354E-02 0.110E-02 -.659E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.990E+01 -.372E-03 -.366E-03 0.265E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.472E-02 0.310E-02 -.749E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.990E+01 -.372E-03 -.366E-03 0.265E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.188E+02 -.472E-02 0.310E-02 -.749E-02 -.139E+02 -.881E+02 -.862E+03 0.156E+02 0.989E+02 0.892E+03 -.172E+01 -.107E+02 -.305E+02 0.272E-03 -.985E-03 0.213E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.129E+04 -.301E+01 0.422E+02 0.330E+02 0.137E-02 -.112E-02 -.499E-02 -.139E+02 -.881E+02 -.862E+03 0.156E+02 0.989E+02 0.892E+03 -.172E+01 -.107E+02 -.305E+02 0.272E-03 -.985E-03 0.213E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.276E+03 -.129E+04 -.301E+01 0.422E+02 0.330E+02 0.137E-02 -.112E-02 -.499E-02 0.552E+01 -.204E+03 0.316E+02 -.744E+01 0.245E+03 -.622E+02 0.193E+01 -.410E+02 0.306E+02 0.284E-03 0.268E-03 0.253E-02 0.612E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.236E-03 -.621E-03 -.341E-02 0.552E+01 -.204E+03 0.316E+02 -.744E+01 0.245E+03 -.622E+02 0.193E+01 -.410E+02 0.306E+02 0.284E-03 0.268E-03 0.253E-02 0.612E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.493E+01 0.132E+02 -.293E+02 -.236E-03 -.621E-03 -.341E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.830E+01 0.291E-03 0.338E-03 0.190E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.716E+01 -.599E-03 -.523E-03 -.551E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.225E+03 0.342E+02 0.266E+02 0.830E+01 0.291E-03 0.338E-03 0.190E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.716E+01 -.599E-03 -.523E-03 -.551E-02 -.678E+01 -.164E+02 0.198E+03 -.765E+01 0.106E+02 -.233E+03 0.144E+02 0.588E+01 0.352E+02 0.685E-03 0.165E-03 0.205E-03 0.172E+02 0.303E+02 0.597E+03 -.824E+01 -.418E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.158E-02 -.208E-02 -.449E-02 -.678E+01 -.164E+02 0.198E+03 -.765E+01 0.106E+02 -.233E+03 0.144E+02 0.588E+01 0.352E+02 0.685E-03 0.165E-03 0.205E-03 0.172E+02 0.303E+02 0.597E+03 -.824E+01 -.418E+02 -.570E+03 -.896E+01 0.114E+02 -.265E+02 0.158E-02 -.208E-02 -.449E-02 -.362E+02 0.399E+02 0.934E+02 0.718E+02 -.501E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.294E-03 -.335E-02 0.506E-03 0.451E+02 -.550E+02 0.735E+03 -.681E+02 0.624E+02 -.724E+03 0.230E+02 -.740E+01 -.114E+02 0.151E-02 0.156E-02 -.510E-02 -.362E+02 0.399E+02 0.934E+02 0.718E+02 -.501E+02 -.736E+02 -.356E+02 0.101E+02 -.198E+02 0.294E-03 -.335E-02 0.506E-03 0.451E+02 -.550E+02 0.735E+03 -.681E+02 0.624E+02 -.724E+03 0.230E+02 -.740E+01 -.114E+02 0.151E-02 0.156E-02 -.510E-02 0.549E+02 -.292E+02 0.172E+03 -.758E+02 0.387E+02 -.142E+03 0.209E+02 -.954E+01 -.307E+02 0.188E-02 0.223E-02 -.119E-02 -.576E+02 -.965E+01 0.518E+03 0.438E+02 -.342E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 0.994E-03 0.641E-03 -.319E-02 0.549E+02 -.292E+02 0.172E+03 -.758E+02 0.387E+02 -.142E+03 0.209E+02 -.954E+01 -.307E+02 0.188E-02 0.223E-02 -.119E-02 -.576E+02 -.965E+01 0.518E+03 0.438E+02 -.342E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 0.994E-03 0.641E-03 -.319E-02 0.250E+01 -.712E+01 -.758E+03 -.202E+02 0.890E+01 0.786E+03 0.178E+02 -.175E+01 -.281E+02 -.235E-02 0.196E-03 0.136E-02 0.330E+02 0.692E+01 -.109E+04 -.537E+02 0.947E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.910E-03 -.183E-02 -.323E-03 0.250E+01 -.712E+01 -.758E+03 -.202E+02 0.890E+01 0.786E+03 0.178E+02 -.175E+01 -.281E+02 -.235E-02 0.196E-03 0.136E-02 0.330E+02 0.692E+01 -.109E+04 -.537E+02 0.947E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.910E-03 -.183E-02 -.323E-03 0.238E+01 0.391E+00 -.785E+03 0.143E+02 0.234E+01 0.812E+03 -.167E+02 -.272E+01 -.268E+02 -.216E-03 -.459E-03 0.190E-03 -.333E+02 0.967E+01 -.108E+04 0.555E+02 0.777E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 -.215E-02 0.163E-02 -.895E-04 0.238E+01 0.391E+00 -.785E+03 0.143E+02 0.234E+01 0.812E+03 -.167E+02 -.272E+01 -.268E+02 -.216E-03 -.459E-03 0.190E-03 -.333E+02 0.967E+01 -.108E+04 0.555E+02 0.777E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 -.215E-02 0.163E-02 -.895E-04 -.326E+02 -.299E+02 -.110E+04 0.595E+02 0.330E+02 0.107E+04 -.269E+02 -.312E+01 0.324E+02 -.445E-02 0.415E-02 -.246E-02 0.569E+01 -.865E+01 -.395E+03 -.441E+01 0.240E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.219E-02 0.980E-03 0.205E-02 -.326E+02 -.299E+02 -.110E+04 0.595E+02 0.330E+02 0.107E+04 -.269E+02 -.312E+01 0.324E+02 -.445E-02 0.415E-02 -.246E-02 0.569E+01 -.865E+01 -.395E+03 -.441E+01 0.240E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.219E-02 0.980E-03 0.205E-02 0.105E+02 -.530E+02 -.244E+02 -.123E+02 0.593E+02 0.295E+02 0.183E+01 -.635E+01 -.507E+01 -.337E-04 0.853E-04 0.257E-03 0.173E+01 0.120E+02 0.173E+03 -.148E-01 -.148E+02 -.178E+03 -.173E+01 0.284E+01 0.445E+01 0.118E-03 -.482E-03 -.158E-02 0.105E+02 -.530E+02 -.244E+02 -.123E+02 0.593E+02 0.295E+02 0.183E+01 -.635E+01 -.507E+01 -.337E-04 0.853E-04 0.257E-03 0.173E+01 0.120E+02 0.173E+03 -.148E-01 -.148E+02 -.178E+03 -.173E+01 0.284E+01 0.445E+01 0.118E-03 -.482E-03 -.158E-02 -.494E+02 0.308E+02 -.472E+01 0.555E+02 -.352E+02 0.808E+01 -.614E+01 0.443E+01 -.333E+01 -.125E-05 -.216E-04 0.127E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.141E-03 -.110E-03 -.897E-03 -.494E+02 0.308E+02 -.472E+01 0.555E+02 -.352E+02 0.808E+01 -.614E+01 0.443E+01 -.333E+01 -.125E-05 -.216E-04 0.127E-03 0.409E+02 -.237E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.537E+01 -.506E+01 0.225E+01 -.141E-03 -.110E-03 -.897E-03 0.563E+02 0.505E+02 0.582E+02 -.623E+02 -.554E+02 -.612E+02 0.599E+01 0.497E+01 0.299E+01 0.108E-04 -.120E-03 0.234E-04 -.350E+02 -.239E+02 0.114E+03 0.411E+02 0.278E+02 -.113E+03 -.609E+01 -.385E+01 -.314E+00 -.228E-03 -.978E-04 -.851E-03 0.563E+02 0.505E+02 0.582E+02 -.623E+02 -.554E+02 -.612E+02 0.599E+01 0.497E+01 0.299E+01 0.108E-04 -.120E-03 0.234E-04 -.350E+02 -.239E+02 0.114E+03 0.411E+02 0.278E+02 -.113E+03 -.609E+01 -.385E+01 -.314E+00 -.228E-03 -.978E-04 -.851E-03 0.257E+02 -.587E+02 0.221E+02 -.286E+02 0.661E+02 -.226E+02 0.290E+01 -.736E+01 0.566E+00 -.354E-04 0.364E-04 0.906E-04 -.925E+01 0.227E+02 0.190E+03 0.989E+01 -.282E+02 -.195E+03 -.627E+00 0.552E+01 0.473E+01 -.661E-04 0.456E-03 -.711E-03 0.257E+02 -.587E+02 0.221E+02 -.286E+02 0.661E+02 -.226E+02 0.290E+01 -.736E+01 0.566E+00 -.354E-04 0.364E-04 0.906E-04 -.925E+01 0.227E+02 0.190E+03 0.989E+01 -.282E+02 -.195E+03 -.627E+00 0.552E+01 0.473E+01 -.661E-04 0.456E-03 -.711E-03 -.685E+02 -.186E+02 0.729E+02 0.759E+02 0.199E+02 -.759E+02 -.731E+01 -.131E+01 0.299E+01 -.182E-03 0.717E-04 -.244E-03 0.561E+00 -.257E+01 0.161E+03 -.387E+01 0.310E+01 -.166E+03 0.332E+01 -.538E+00 0.467E+01 0.372E-03 0.414E-05 -.406E-03 -.685E+02 -.186E+02 0.729E+02 0.759E+02 0.199E+02 -.759E+02 -.731E+01 -.131E+01 0.299E+01 -.182E-03 0.717E-04 -.244E-03 0.561E+00 -.257E+01 0.161E+03 -.387E+01 0.310E+01 -.166E+03 0.332E+01 -.538E+00 0.467E+01 0.372E-03 0.414E-05 -.406E-03 0.296E+02 0.265E+02 0.823E+02 -.318E+02 -.304E+02 -.861E+02 0.216E+01 0.383E+01 0.383E+01 -.657E-04 0.163E-03 -.408E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.721E-05 0.613E-04 -.693E-03 0.296E+02 0.265E+02 0.823E+02 -.318E+02 -.304E+02 -.861E+02 0.216E+01 0.383E+01 0.383E+01 -.657E-04 0.163E-03 -.408E-03 -.601E+02 -.337E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 -.721E-05 0.613E-04 -.693E-03 0.267E+01 -.207E+02 -.407E+02 -.382E+01 0.249E+02 0.350E+02 0.116E+01 -.423E+01 0.566E+01 -.477E-04 0.668E-04 0.417E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.333E+00 0.718E+01 0.249E+01 0.316E-04 -.128E-03 0.127E-03 0.267E+01 -.207E+02 -.407E+02 -.382E+01 0.249E+02 0.350E+02 0.116E+01 -.423E+01 0.566E+01 -.477E-04 0.668E-04 0.417E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.333E+00 0.718E+01 0.249E+01 0.316E-04 -.128E-03 0.127E-03 -.493E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.399E+01 0.140E+01 0.201E-04 0.828E-04 0.256E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.121E-03 -.141E-03 0.122E-03 -.493E+02 0.138E+02 -.104E+03 0.555E+02 -.178E+02 0.103E+03 -.622E+01 0.399E+01 0.140E+01 0.201E-04 0.828E-04 0.256E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.223E+02 0.146E+03 -.632E+01 -.245E+01 0.314E+01 0.121E-03 -.141E-03 0.122E-03 0.475E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.600E+01 0.403E+01 0.153E+01 0.842E-04 -.515E-04 0.304E-03 0.524E+02 -.177E+02 -.147E+03 -.590E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.316E+01 0.122E-03 0.302E-04 0.184E-03 0.475E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.600E+01 0.403E+01 0.153E+01 0.842E-04 -.515E-04 0.304E-03 0.524E+02 -.177E+02 -.147E+03 -.590E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.316E+01 0.122E-03 0.302E-04 0.184E-03 -.312E+01 -.139E+02 -.480E+02 0.423E+01 0.178E+02 0.427E+02 -.113E+01 -.381E+01 0.524E+01 0.347E-04 -.877E-04 0.427E-03 -.132E+02 0.657E+02 -.153E+03 0.133E+02 -.732E+02 0.151E+03 -.863E-01 0.745E+01 0.209E+01 -.450E-04 0.185E-04 0.546E-04 -.312E+01 -.139E+02 -.480E+02 0.423E+01 0.178E+02 0.427E+02 -.113E+01 -.381E+01 0.524E+01 0.347E-04 -.877E-04 0.427E-03 -.132E+02 0.657E+02 -.153E+03 0.133E+02 -.732E+02 0.151E+03 -.863E-01 0.745E+01 0.209E+01 -.450E-04 0.185E-04 0.546E-04 0.574E+02 -.576E+02 -.208E+03 -.633E+02 0.634E+02 0.210E+03 0.585E+01 -.577E+01 -.191E+01 0.402E-04 -.186E-03 -.227E-03 0.387E+02 0.107E+02 -.336E+01 -.454E+02 -.123E+02 -.718E+00 0.664E+01 0.158E+01 0.405E+01 -.340E-04 0.762E-04 0.512E-03 0.574E+02 -.576E+02 -.208E+03 -.633E+02 0.634E+02 0.210E+03 0.585E+01 -.577E+01 -.191E+01 0.402E-04 -.186E-03 -.227E-03 0.387E+02 0.107E+02 -.336E+01 -.454E+02 -.123E+02 -.718E+00 0.664E+01 0.158E+01 0.405E+01 -.340E-04 0.762E-04 0.512E-03 -.586E+01 0.531E+02 -.247E+03 0.643E+01 -.588E+02 0.253E+03 -.587E+00 0.573E+01 -.619E+01 0.683E-04 -.167E-03 0.843E-05 -.332E+02 0.223E+02 -.602E+01 0.395E+02 -.250E+02 0.213E+01 -.632E+01 0.271E+01 0.387E+01 -.103E-03 0.889E-05 0.473E-03 -.586E+01 0.531E+02 -.247E+03 0.643E+01 -.588E+02 0.253E+03 -.587E+00 0.573E+01 -.619E+01 0.683E-04 -.167E-03 0.843E-05 -.332E+02 0.223E+02 -.602E+01 0.395E+02 -.250E+02 0.213E+01 -.632E+01 0.271E+01 0.387E+01 -.103E-03 0.889E-05 0.473E-03 ----------------------------------------------------------------------------------------------- 0.592E+00 0.357E+02 0.151E+03 0.426E-13 -.515E-12 0.584E-12 -.552E+00 -.357E+02 -.151E+03 -.246E-01 0.865E-02 -.649E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20348 -0.13169 15.14017 0.021791 -0.010818 -0.011294 3.40175 4.81860 15.14017 0.021791 -0.010818 -0.011294 6.93432 9.13995 21.22296 0.001375 -0.007855 -0.004343 3.32908 4.18965 21.22296 0.001375 -0.007855 -0.004343 3.23796 8.19444 19.00969 -0.012737 -0.006803 -0.022391 3.84145 1.51162 12.62893 -0.023629 0.013085 0.065360 6.84319 3.24414 19.00969 -0.012737 -0.006803 -0.022391 0.23621 6.46191 12.62893 -0.023629 0.013085 0.065360 0.87643 2.45389 18.78837 -0.007505 0.012391 0.004808 6.34820 7.39826 12.30779 0.013663 -0.008176 0.003702 4.48166 7.40419 18.78837 -0.007505 0.012391 0.004808 2.74297 2.44797 12.30779 0.013663 -0.008176 0.003702 3.31706 8.73778 20.48262 0.003332 -0.001206 -0.001156 3.92628 0.35390 11.77506 0.008001 -0.028460 -0.022693 6.92230 3.78749 20.48262 0.003332 -0.001206 -0.001156 0.32105 5.30420 11.77506 0.008001 -0.028460 -0.022693 3.11165 9.34471 18.14355 0.009277 -0.006877 0.011305 3.59480 0.99361 14.10109 0.005889 0.007040 -0.028885 6.71688 4.39442 18.14355 0.009277 -0.006877 0.011305 -0.01044 5.94391 14.10109 0.005889 0.007040 -0.028885 2.07299 7.27966 18.94649 0.000619 0.006194 0.001432 5.14242 2.27887 12.70679 0.019556 0.008004 -0.007494 5.67822 2.32937 18.94649 0.000619 0.006194 0.001432 1.53719 7.22917 12.70679 0.019556 0.008004 -0.007494 1.13837 0.61579 16.57241 -0.007060 0.016658 0.004552 5.44537 8.78567 14.21102 0.002609 -0.010082 -0.026275 4.74361 5.56609 16.57241 -0.007060 0.016658 0.004552 1.84013 3.83538 14.21102 0.002609 -0.010082 -0.026275 1.86411 5.14349 16.64075 -0.005659 0.006954 0.000354 4.91245 4.60309 13.88291 -0.012746 0.013681 0.014442 5.46935 0.19319 16.64075 -0.005659 0.006954 0.000354 1.30722 9.55339 13.88291 -0.012746 0.013681 0.014442 0.54378 7.71460 15.88383 -0.015965 -0.002397 0.013395 6.72084 1.88387 14.65085 0.025803 0.017314 -0.013192 4.14901 2.76431 15.88383 -0.015965 -0.002397 0.013395 3.11560 6.83417 14.65085 0.025803 0.017314 -0.013192 1.25898 0.58808 20.65582 -0.007513 0.019394 -0.040230 1.23772 7.88030 21.99186 -0.031894 -0.009852 0.011710 4.86421 5.53837 20.65582 -0.007513 0.019394 -0.040230 4.84296 2.93000 21.99186 -0.031894 -0.009852 0.011710 1.75512 5.50450 20.76340 0.022709 0.007640 0.021208 1.82986 2.91774 21.98177 0.009988 -0.039912 -0.000470 5.36035 0.55421 20.76340 0.022709 0.007640 0.021208 5.43510 7.86804 21.98177 0.009988 -0.039912 -0.000470 3.41769 5.12629 23.14917 -0.005863 -0.005370 0.008755 3.29722 3.38586 19.39178 -0.008776 -0.004256 -0.014630 7.02292 0.17600 23.14917 -0.005863 -0.005370 0.008755 6.90246 8.33616 19.39178 -0.008776 -0.004256 -0.014630 0.93661 1.34810 17.18191 0.002666 -0.008884 -0.008403 5.77805 8.25069 13.37450 -0.005660 0.012599 0.020394 4.54185 6.29840 17.18191 0.002666 -0.008884 -0.008403 2.17281 3.30040 13.37450 -0.005660 0.012599 0.020394 1.86036 0.10474 16.98621 0.009530 -0.005943 0.006099 4.76059 9.43942 13.91184 0.011598 -0.010790 0.001942 5.46560 5.05504 16.98621 0.009530 -0.005943 0.006099 1.15535 4.48913 13.91184 0.011598 -0.010790 0.001942 1.15077 4.57765 16.28899 0.002106 -0.001217 -0.001032 5.76525 5.12717 13.91926 0.004381 0.005493 0.000716 4.75600 9.52794 16.28899 0.002106 -0.001217 -0.001032 2.16002 0.17688 13.91926 0.004381 0.005493 0.000716 1.48709 6.05326 16.55928 0.005375 -0.009445 0.003984 5.01268 3.83861 13.24353 0.003291 -0.004329 -0.009636 5.09232 1.10297 16.55928 0.005375 -0.009445 0.003984 1.40745 8.78891 13.24353 0.003291 -0.004329 -0.009636 1.44330 7.87077 15.51212 0.013679 0.003472 -0.008098 6.12007 1.99296 13.80666 -0.003154 -0.006342 0.010319 5.04853 2.92047 15.51212 0.013679 0.003472 -0.008098 2.51484 6.94325 13.80666 -0.003154 -0.006342 0.010319 0.18866 7.03052 15.18054 0.008174 -0.000653 -0.002003 0.34289 2.36468 14.44130 -0.018003 -0.013375 0.014451 3.79389 2.08022 15.18054 0.008174 -0.000653 -0.002003 3.94812 7.31497 14.44130 -0.018003 -0.013375 0.014451 1.10334 1.18011 19.85504 0.002546 -0.013504 0.040269 1.20247 6.94536 21.65362 -0.002951 0.004179 0.000184 4.70857 6.13040 19.85504 0.002546 -0.013504 0.040269 4.80771 1.99507 21.65362 -0.002951 0.004179 0.000184 2.07980 0.05964 20.45797 0.004767 -0.005485 0.003551 2.07969 8.19745 21.55964 0.016126 0.008483 -0.010766 5.68503 5.00993 20.45797 0.004767 -0.005485 0.003551 5.68492 3.24716 21.55964 0.016126 0.008483 -0.010766 0.94700 4.95930 20.54583 -0.036035 -0.015532 -0.012252 0.98140 3.21581 21.55886 -0.009447 0.005138 -0.007305 4.55223 0.00901 20.54583 -0.036035 -0.015532 -0.012252 4.58664 8.16610 21.55886 -0.009447 0.005138 -0.007305 1.92168 6.09949 19.95088 -0.000988 0.013271 -0.019504 1.83682 1.96629 21.70057 -0.004354 0.033744 0.003781 5.52691 1.14919 19.95088 -0.000988 0.013271 -0.019504 5.44205 6.91658 21.70057 -0.004354 0.033744 0.003781 2.73403 5.77476 23.39083 -0.003678 0.010539 -0.011986 2.47658 3.18124 18.88435 0.007257 0.003483 0.012696 6.33927 0.82447 23.39083 -0.003678 0.010539 -0.011986 6.08182 8.13154 18.88435 0.007257 0.003483 0.012696 -0.14371 -0.47127 23.87391 -0.012828 0.005628 0.000750 0.47857 7.99198 18.90381 0.000337 0.003180 0.003881 3.46152 4.47903 23.87391 -0.012828 0.005628 0.000750 4.08380 3.04169 18.90381 0.000337 0.003180 0.003881 ----------------------------------------------------------------------------------- total drift: 0.015069 -0.005399 0.003536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7906345080 eV energy without entropy= -504.7906345078 energy(sigma->0) = -504.79063451 d Force = 0.4797570E-03[ 0.346E-03, 0.614E-03] d Energy = 0.5152993E-03-0.355E-04 d Force =-0.9828704E+01[-0.983E+01,-0.983E+01] d Ewald =-0.9828705E+01 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5147873E-02 (-0.2102633E+00) number of electron 320.0000002 magnetization augmentation part 24.2887943 magnetization free energy = -0.499466771994E+03 energy without entropy= -0.499466771994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4045940E-02 (-0.4409335E-02) number of electron 320.0000002 magnetization augmentation part 24.2900405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.499470817935E+03 energy without entropy= -0.499470817934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2603857E-03 (-0.8770505E-04) number of electron 320.0000002 magnetization augmentation part 24.2894753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 1.0213 1.8948 free energy = -0.499470557549E+03 energy without entropy= -0.499470557549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3501817E-04 (-0.8125749E-04) number of electron 320.0000002 magnetization augmentation part 24.2889105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.0940 1.0709 1.0709 free energy = -0.499470522531E+03 energy without entropy= -0.499470522531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5104783E-05 (-0.2151081E-04) number of electron 320.0000002 magnetization augmentation part 24.2890217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.4185 1.0999 1.0999 0.7930 free energy = -0.499470517426E+03 energy without entropy= -0.499470517426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3836773E-05 (-0.2194877E-05) number of electron 320.0000002 magnetization augmentation part 24.2890217 magnetization free energy = -0.499470521263E+03 energy without entropy= -0.499470521263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6325 2 -41.6325 3 -44.6117 4 -44.6117 5-100.0746 6 -96.0424 7-100.0746 8 -96.0424 9 -79.8464 10 -75.7017 11 -79.8464 12 -75.7017 13 -80.1793 14 -75.3313 15 -80.1793 16 -75.3313 17 -79.4012 18 -76.1628 19 -79.4012 20 -76.1628 21 -79.7524 22 -75.9506 23 -79.7524 24 -75.9506 25 -78.5405 26 -77.0782 27 -78.5405 28 -77.0782 29 -78.4420 30 -76.6346 31 -78.4420 32 -76.6346 33 -77.5380 34 -77.2985 35 -77.5380 36 -77.2985 37 -80.7469 38 -80.7373 39 -80.7469 40 -80.7373 41 -80.7161 42 -80.5683 43 -80.7161 44 -80.5683 45 -81.6540 46 -79.8938 47 -81.6540 48 -79.8938 49 -42.4742 50 -39.3469 51 -42.4742 52 -39.3469 53 -42.3225 54 -40.4993 55 -42.3225 56 -40.4993 57 -42.3199 58 -39.8340 59 -42.3199 60 -39.8340 61 -41.9079 62 -39.7600 63 -41.9079 64 -39.7600 65 -41.3710 66 -39.7085 67 -41.3710 68 -39.7085 69 -39.9958 70 -41.0181 71 -39.9958 72 -41.0181 73 -43.7287 74 -44.1788 75 -43.7287 76 -44.1788 77 -44.1140 78 -44.1338 79 -44.1140 80 -44.1338 81 -44.0615 82 -44.0928 83 -44.0615 84 -44.0928 85 -43.4717 86 -44.0388 87 -43.4717 88 -44.0388 89 -45.4973 90 -43.2821 91 -45.4973 92 -43.2821 93 -45.4812 94 -43.2363 95 -45.4812 96 -43.2363 E-fermi : -1.7209 XC(G=0): -4.2260 alpha+bet : -3.1374 Fermi energy: -1.7208617474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5189 2.00000 2 -28.5007 2.00000 3 -26.3563 2.00000 4 -26.3469 2.00000 5 -25.7244 2.00000 6 -25.6303 2.00000 7 -25.5188 2.00000 8 -25.4401 2.00000 9 -25.4241 2.00000 10 -25.1942 2.00000 11 -25.0691 2.00000 12 -25.0223 2.00000 13 -24.6130 2.00000 14 -24.6054 2.00000 15 -24.4403 2.00000 16 -24.4184 2.00000 17 -24.3822 2.00000 18 -24.3628 2.00000 19 -24.3158 2.00000 20 -24.3019 2.00000 21 -24.1432 2.00000 22 -24.0424 2.00000 23 -23.3116 2.00000 24 -23.2858 2.00000 25 -23.1684 2.00000 26 -23.1649 2.00000 27 -22.1619 2.00000 28 -22.1605 2.00000 29 -21.8307 2.00000 30 -21.8242 2.00000 31 -21.6040 2.00000 32 -21.5211 2.00000 33 -21.2985 2.00000 34 -21.1889 2.00000 35 -20.3925 2.00000 36 -20.3429 2.00000 37 -20.2943 2.00000 38 -20.2598 2.00000 39 -20.0927 2.00000 40 -20.0100 2.00000 41 -14.8374 2.00000 42 -14.4436 2.00000 43 -14.2078 2.00000 44 -14.1842 2.00000 45 -13.8601 2.00000 46 -13.7319 2.00000 47 -13.4638 2.00000 48 -13.1380 2.00000 49 -12.9603 2.00000 50 -12.8304 2.00000 51 -12.8250 2.00000 52 -12.8103 2.00000 53 -12.6010 2.00000 54 -12.5726 2.00000 55 -12.0570 2.00000 56 -11.8522 2.00000 57 -11.7710 2.00000 58 -11.6316 2.00000 59 -11.5774 2.00000 60 -11.3345 2.00000 61 -11.3090 2.00000 62 -11.2201 2.00000 63 -11.0394 2.00000 64 -10.8751 2.00000 65 -10.8213 2.00000 66 -10.7160 2.00000 67 -10.7062 2.00000 68 -10.7013 2.00000 69 -10.5835 2.00000 70 -10.4798 2.00000 71 -10.3996 2.00000 72 -10.2423 2.00000 73 -10.1694 2.00000 74 -10.0497 2.00000 75 -10.0308 2.00000 76 -10.0211 2.00000 77 -9.9704 2.00000 78 -9.7571 2.00000 79 -9.7554 2.00000 80 -9.7457 2.00000 81 -9.7251 2.00000 82 -9.6104 2.00000 83 -9.5996 2.00000 84 -9.4766 2.00000 85 -9.1669 2.00000 86 -8.8747 2.00000 87 -8.7205 2.00000 88 -8.6827 2.00000 89 -8.5079 2.00000 90 -8.4830 2.00000 91 -8.4748 2.00000 92 -8.3602 2.00000 93 -8.3537 2.00000 94 -8.3158 2.00000 95 -8.2104 2.00000 96 -8.1651 2.00000 97 -8.0919 2.00000 98 -8.0883 2.00000 99 -7.9697 2.00000 100 -7.9642 2.00000 101 -7.9046 2.00000 102 -7.9041 2.00000 103 -7.8871 2.00000 104 -7.8395 2.00000 105 -7.8166 2.00000 106 -7.8151 2.00000 107 -7.7476 2.00000 108 -7.7351 2.00000 109 -7.7178 2.00000 110 -7.5240 2.00000 111 -7.5135 2.00000 112 -7.4774 2.00000 113 -7.4551 2.00000 114 -7.3114 2.00000 115 -7.1392 2.00000 116 -6.9319 2.00000 117 -6.7964 2.00000 118 -6.7828 2.00000 119 -6.7691 2.00000 120 -6.7146 2.00000 121 -6.7055 2.00000 122 -6.6735 2.00000 123 -6.4910 2.00000 124 -6.4848 2.00000 125 -6.3320 2.00000 126 -6.3203 2.00000 127 -6.2291 2.00000 128 -6.2222 2.00000 129 -6.1736 2.00000 130 -6.0467 2.00000 131 -6.0320 2.00000 132 -5.9704 2.00000 133 -5.3762 2.00000 134 -5.3283 2.00000 135 -5.3165 2.00000 136 -5.2125 2.00000 137 -5.0362 2.00000 138 -4.9739 2.00000 139 -4.8526 2.00000 140 -4.7595 2.00000 141 -4.5080 2.00000 142 -4.4791 2.00000 143 -4.4258 2.00000 144 -4.2798 2.00000 145 -4.2645 2.00000 146 -4.1515 2.00000 147 -3.9405 2.00000 148 -3.9102 2.00000 149 -3.8123 2.00000 150 -3.8049 2.00000 151 -3.7075 2.00000 152 -3.6838 2.00000 153 -3.5538 2.00000 154 -3.4191 2.00000 155 -2.4690 2.00000 156 -2.4070 2.00000 157 -2.2710 2.00000 158 -2.1650 2.00000 159 -1.9643 2.00000 160 -1.9382 2.00000 161 -1.5038 0.00000 162 -0.2844 0.00000 163 0.0048 0.00000 164 0.3684 0.00000 165 1.0302 0.00000 166 1.2610 0.00000 167 1.5205 0.00000 168 1.8471 0.00000 169 1.9699 0.00000 170 1.9845 0.00000 171 1.9989 0.00000 172 2.2566 0.00000 173 2.4654 0.00000 174 2.5076 0.00000 175 2.6977 0.00000 176 2.7647 0.00000 177 2.8718 0.00000 178 2.9567 0.00000 179 2.9946 0.00000 180 3.0207 0.00000 181 3.0246 0.00000 182 3.1790 0.00000 183 3.2139 0.00000 184 3.2973 0.00000 185 3.3952 0.00000 186 3.4816 0.00000 187 3.5608 0.00000 188 3.7521 0.00000 189 3.7750 0.00000 190 3.8019 0.00000 191 3.8167 0.00000 192 3.9462 0.00000 193 4.1306 0.00000 194 4.1375 0.00000 195 4.1527 0.00000 196 4.2206 0.00000 197 4.2834 0.00000 198 4.4770 0.00000 199 4.5291 0.00000 200 4.6091 0.00000 201 4.7239 0.00000 202 4.9879 0.00000 203 4.9979 0.00000 204 5.0577 0.00000 205 5.1632 0.00000 206 5.2397 0.00000 207 5.2931 0.00000 208 5.3011 0.00000 209 5.3377 0.00000 210 5.3639 0.00000 211 5.4797 0.00000 212 5.5133 0.00000 213 5.5632 0.00000 214 5.5848 0.00000 215 5.6588 0.00000 216 5.6593 0.00000 217 5.7554 0.00000 218 5.7928 0.00000 219 5.8130 0.00000 220 5.8665 0.00000 221 5.8890 0.00000 222 5.9711 0.00000 223 5.9879 0.00000 224 6.0745 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5122 2.00000 2 -28.5031 2.00000 3 -26.3535 2.00000 4 -26.3488 2.00000 5 -25.7059 2.00000 6 -25.6606 2.00000 7 -25.4965 2.00000 8 -25.4586 2.00000 9 -25.3772 2.00000 10 -25.2628 2.00000 11 -25.0621 2.00000 12 -25.0395 2.00000 13 -24.6693 2.00000 14 -24.6568 2.00000 15 -24.4340 2.00000 16 -24.4231 2.00000 17 -24.4227 2.00000 18 -24.4087 2.00000 19 -24.2088 2.00000 20 -24.1781 2.00000 21 -24.1204 2.00000 22 -24.0447 2.00000 23 -23.3068 2.00000 24 -23.2938 2.00000 25 -23.1671 2.00000 26 -23.1654 2.00000 27 -22.1585 2.00000 28 -22.1574 2.00000 29 -21.8582 2.00000 30 -21.8577 2.00000 31 -21.5605 2.00000 32 -21.5183 2.00000 33 -21.2630 2.00000 34 -21.2112 2.00000 35 -20.3725 2.00000 36 -20.3448 2.00000 37 -20.3034 2.00000 38 -20.2884 2.00000 39 -20.0651 2.00000 40 -20.0243 2.00000 41 -14.8094 2.00000 42 -14.6332 2.00000 43 -14.2021 2.00000 44 -14.1899 2.00000 45 -13.8637 2.00000 46 -13.7846 2.00000 47 -13.3243 2.00000 48 -13.2611 2.00000 49 -13.0807 2.00000 50 -13.0247 2.00000 51 -12.7810 2.00000 52 -12.7548 2.00000 53 -12.5701 2.00000 54 -12.5068 2.00000 55 -11.9729 2.00000 56 -11.9241 2.00000 57 -11.5980 2.00000 58 -11.5218 2.00000 59 -11.4864 2.00000 60 -11.2808 2.00000 61 -11.2569 2.00000 62 -11.2327 2.00000 63 -10.9851 2.00000 64 -10.8842 2.00000 65 -10.8227 2.00000 66 -10.7808 2.00000 67 -10.7409 2.00000 68 -10.6384 2.00000 69 -10.5736 2.00000 70 -10.4882 2.00000 71 -10.2919 2.00000 72 -10.2216 2.00000 73 -10.1061 2.00000 74 -10.0776 2.00000 75 -10.0394 2.00000 76 -9.9903 2.00000 77 -9.9684 2.00000 78 -9.9601 2.00000 79 -9.7529 2.00000 80 -9.7413 2.00000 81 -9.6898 2.00000 82 -9.5847 2.00000 83 -9.5462 2.00000 84 -9.4478 2.00000 85 -9.1205 2.00000 86 -8.8796 2.00000 87 -8.8072 2.00000 88 -8.7062 2.00000 89 -8.5699 2.00000 90 -8.5413 2.00000 91 -8.3930 2.00000 92 -8.3640 2.00000 93 -8.3142 2.00000 94 -8.2822 2.00000 95 -8.2057 2.00000 96 -8.1306 2.00000 97 -8.1003 2.00000 98 -8.0926 2.00000 99 -8.0527 2.00000 100 -8.0271 2.00000 101 -8.0087 2.00000 102 -7.9709 2.00000 103 -7.9304 2.00000 104 -7.8260 2.00000 105 -7.8089 2.00000 106 -7.7544 2.00000 107 -7.7448 2.00000 108 -7.7018 2.00000 109 -7.6517 2.00000 110 -7.5375 2.00000 111 -7.4991 2.00000 112 -7.4938 2.00000 113 -7.4533 2.00000 114 -7.4474 2.00000 115 -7.0697 2.00000 116 -7.0221 2.00000 117 -6.8255 2.00000 118 -6.8176 2.00000 119 -6.7329 2.00000 120 -6.7126 2.00000 121 -6.6859 2.00000 122 -6.6372 2.00000 123 -6.4203 2.00000 124 -6.4015 2.00000 125 -6.3402 2.00000 126 -6.3269 2.00000 127 -6.2821 2.00000 128 -6.1968 2.00000 129 -6.1728 2.00000 130 -6.1553 2.00000 131 -6.0838 2.00000 132 -6.0600 2.00000 133 -5.3925 2.00000 134 -5.3615 2.00000 135 -5.3044 2.00000 136 -5.2219 2.00000 137 -5.0103 2.00000 138 -4.9744 2.00000 139 -4.8340 2.00000 140 -4.7937 2.00000 141 -4.5002 2.00000 142 -4.4966 2.00000 143 -4.3648 2.00000 144 -4.3093 2.00000 145 -4.2705 2.00000 146 -4.2264 2.00000 147 -3.9491 2.00000 148 -3.9454 2.00000 149 -3.7901 2.00000 150 -3.7777 2.00000 151 -3.7081 2.00000 152 -3.7048 2.00000 153 -3.5095 2.00000 154 -3.4424 2.00000 155 -2.4397 2.00000 156 -2.4102 2.00000 157 -2.2408 2.00000 158 -2.1883 2.00000 159 -1.9650 2.00000 160 -1.9527 2.00000 161 -1.1562 0.00000 162 -0.4449 0.00000 163 0.3481 0.00000 164 0.4648 0.00000 165 0.7425 0.00000 166 1.1840 0.00000 167 1.4974 0.00000 168 1.6485 0.00000 169 1.8233 0.00000 170 1.8584 0.00000 171 2.1942 0.00000 172 2.3539 0.00000 173 2.4816 0.00000 174 2.4894 0.00000 175 2.6005 0.00000 176 2.7366 0.00000 177 2.7909 0.00000 178 2.9225 0.00000 179 3.0879 0.00000 180 3.0963 0.00000 181 3.1353 0.00000 182 3.1673 0.00000 183 3.3110 0.00000 184 3.3839 0.00000 185 3.3960 0.00000 186 3.4956 0.00000 187 3.5430 0.00000 188 3.6775 0.00000 189 3.7978 0.00000 190 3.8395 0.00000 191 3.9167 0.00000 192 4.0464 0.00000 193 4.2064 0.00000 194 4.2580 0.00000 195 4.3266 0.00000 196 4.3727 0.00000 197 4.4498 0.00000 198 4.5235 0.00000 199 4.6340 0.00000 200 4.6452 0.00000 201 4.8165 0.00000 202 4.8204 0.00000 203 4.8886 0.00000 204 5.0011 0.00000 205 5.0334 0.00000 206 5.1197 0.00000 207 5.1612 0.00000 208 5.2249 0.00000 209 5.2969 0.00000 210 5.4089 0.00000 211 5.4242 0.00000 212 5.4938 0.00000 213 5.5497 0.00000 214 5.5755 0.00000 215 5.6630 0.00000 216 5.6857 0.00000 217 5.7523 0.00000 218 5.7957 0.00000 219 5.8080 0.00000 220 5.8486 0.00000 221 5.9037 0.00000 222 5.9383 0.00000 223 6.0304 0.00000 224 6.0341 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5098 2.00000 2 -28.5098 2.00000 3 -26.3515 2.00000 4 -26.3515 2.00000 5 -25.6721 2.00000 6 -25.6721 2.00000 7 -25.5387 2.00000 8 -25.5387 2.00000 9 -25.2240 2.00000 10 -25.2240 2.00000 11 -25.0823 2.00000 12 -25.0823 2.00000 13 -24.6076 2.00000 14 -24.6076 2.00000 15 -24.4294 2.00000 16 -24.4294 2.00000 17 -24.3722 2.00000 18 -24.3722 2.00000 19 -24.3091 2.00000 20 -24.3091 2.00000 21 -24.0886 2.00000 22 -24.0886 2.00000 23 -23.2992 2.00000 24 -23.2992 2.00000 25 -23.1667 2.00000 26 -23.1667 2.00000 27 -22.1613 2.00000 28 -22.1613 2.00000 29 -21.8286 2.00000 30 -21.8286 2.00000 31 -21.5606 2.00000 32 -21.5606 2.00000 33 -21.2479 2.00000 34 -21.2479 2.00000 35 -20.3640 2.00000 36 -20.3640 2.00000 37 -20.2768 2.00000 38 -20.2768 2.00000 39 -20.0517 2.00000 40 -20.0517 2.00000 41 -14.6924 2.00000 42 -14.6924 2.00000 43 -14.1961 2.00000 44 -14.1961 2.00000 45 -13.6259 2.00000 46 -13.6259 2.00000 47 -13.4330 2.00000 48 -13.4330 2.00000 49 -12.9079 2.00000 50 -12.9079 2.00000 51 -12.8050 2.00000 52 -12.8050 2.00000 53 -12.6294 2.00000 54 -12.6294 2.00000 55 -11.9067 2.00000 56 -11.9067 2.00000 57 -11.6447 2.00000 58 -11.6447 2.00000 59 -11.4809 2.00000 60 -11.4809 2.00000 61 -11.2905 2.00000 62 -11.2905 2.00000 63 -10.9285 2.00000 64 -10.9285 2.00000 65 -10.7814 2.00000 66 -10.7814 2.00000 67 -10.7518 2.00000 68 -10.7518 2.00000 69 -10.5695 2.00000 70 -10.5695 2.00000 71 -10.2977 2.00000 72 -10.2977 2.00000 73 -10.0882 2.00000 74 -10.0882 2.00000 75 -10.0165 2.00000 76 -10.0165 2.00000 77 -9.8352 2.00000 78 -9.8352 2.00000 79 -9.7309 2.00000 80 -9.7309 2.00000 81 -9.6873 2.00000 82 -9.6873 2.00000 83 -9.5641 2.00000 84 -9.5641 2.00000 85 -8.9895 2.00000 86 -8.9895 2.00000 87 -8.6971 2.00000 88 -8.6971 2.00000 89 -8.5081 2.00000 90 -8.5081 2.00000 91 -8.4471 2.00000 92 -8.4471 2.00000 93 -8.3275 2.00000 94 -8.3275 2.00000 95 -8.1526 2.00000 96 -8.1526 2.00000 97 -8.0936 2.00000 98 -8.0936 2.00000 99 -8.0133 2.00000 100 -8.0133 2.00000 101 -7.9480 2.00000 102 -7.9480 2.00000 103 -7.8455 2.00000 104 -7.8455 2.00000 105 -7.7561 2.00000 106 -7.7561 2.00000 107 -7.7262 2.00000 108 -7.7262 2.00000 109 -7.5697 2.00000 110 -7.5697 2.00000 111 -7.4844 2.00000 112 -7.4844 2.00000 113 -7.4491 2.00000 114 -7.4491 2.00000 115 -7.0833 2.00000 116 -7.0833 2.00000 117 -6.8674 2.00000 118 -6.8674 2.00000 119 -6.7046 2.00000 120 -6.7046 2.00000 121 -6.6818 2.00000 122 -6.6818 2.00000 123 -6.4415 2.00000 124 -6.4415 2.00000 125 -6.3041 2.00000 126 -6.3041 2.00000 127 -6.2015 2.00000 128 -6.2015 2.00000 129 -6.1481 2.00000 130 -6.1481 2.00000 131 -6.0075 2.00000 132 -6.0075 2.00000 133 -5.3250 2.00000 134 -5.3250 2.00000 135 -5.2624 2.00000 136 -5.2624 2.00000 137 -5.0185 2.00000 138 -5.0185 2.00000 139 -4.7985 2.00000 140 -4.7985 2.00000 141 -4.4823 2.00000 142 -4.4823 2.00000 143 -4.3285 2.00000 144 -4.3285 2.00000 145 -4.2576 2.00000 146 -4.2576 2.00000 147 -3.9399 2.00000 148 -3.9399 2.00000 149 -3.7794 2.00000 150 -3.7794 2.00000 151 -3.7235 2.00000 152 -3.7235 2.00000 153 -3.4797 2.00000 154 -3.4797 2.00000 155 -2.4295 2.00000 156 -2.4295 2.00000 157 -2.2176 2.00000 158 -2.2176 2.00000 159 -1.9570 2.00000 160 -1.9570 2.00000 161 -1.0795 0.00000 162 -1.0795 0.00000 163 0.4124 0.00000 164 0.4124 0.00000 165 1.2352 0.00000 166 1.2352 0.00000 167 1.5804 0.00000 168 1.5804 0.00000 169 1.9167 0.00000 170 1.9167 0.00000 171 2.1731 0.00000 172 2.1731 0.00000 173 2.4906 0.00000 174 2.4906 0.00000 175 2.6646 0.00000 176 2.6646 0.00000 177 2.9054 0.00000 178 2.9054 0.00000 179 3.0166 0.00000 180 3.0166 0.00000 181 3.1137 0.00000 182 3.1137 0.00000 183 3.2413 0.00000 184 3.2413 0.00000 185 3.4389 0.00000 186 3.4389 0.00000 187 3.6055 0.00000 188 3.6055 0.00000 189 3.7381 0.00000 190 3.7381 0.00000 191 3.9347 0.00000 192 3.9347 0.00000 193 4.2896 0.00000 194 4.2896 0.00000 195 4.4063 0.00000 196 4.4063 0.00000 197 4.5061 0.00000 198 4.5061 0.00000 199 4.6224 0.00000 200 4.6224 0.00000 201 4.7863 0.00000 202 4.7863 0.00000 203 4.9435 0.00000 204 4.9435 0.00000 205 5.0091 0.00000 206 5.0091 0.00000 207 5.2110 0.00000 208 5.2110 0.00000 209 5.2399 0.00000 210 5.2399 0.00000 211 5.4546 0.00000 212 5.4546 0.00000 213 5.5343 0.00000 214 5.5343 0.00000 215 5.6271 0.00000 216 5.6271 0.00000 217 5.7186 0.00000 218 5.7186 0.00000 219 5.8506 0.00000 220 5.8506 0.00000 221 5.9307 0.00000 222 5.9307 0.00000 223 5.9926 0.00000 224 5.9926 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5078 2.00000 2 -28.5075 2.00000 3 -26.3522 2.00000 4 -26.3499 2.00000 5 -25.6649 2.00000 6 -25.6556 2.00000 7 -25.5604 2.00000 8 -25.5551 2.00000 9 -25.2224 2.00000 10 -25.1987 2.00000 11 -25.1081 2.00000 12 -25.0932 2.00000 13 -24.6733 2.00000 14 -24.6711 2.00000 15 -24.4291 2.00000 16 -24.4281 2.00000 17 -24.4192 2.00000 18 -24.4067 2.00000 19 -24.1958 2.00000 20 -24.1953 2.00000 21 -24.0781 2.00000 22 -24.0752 2.00000 23 -23.3073 2.00000 24 -23.2927 2.00000 25 -23.1680 2.00000 26 -23.1655 2.00000 27 -22.1596 2.00000 28 -22.1565 2.00000 29 -21.8653 2.00000 30 -21.8554 2.00000 31 -21.5503 2.00000 32 -21.5155 2.00000 33 -21.2682 2.00000 34 -21.2140 2.00000 35 -20.3719 2.00000 36 -20.3488 2.00000 37 -20.2993 2.00000 38 -20.2896 2.00000 39 -20.0688 2.00000 40 -20.0200 2.00000 41 -14.7632 2.00000 42 -14.7147 2.00000 43 -14.2045 2.00000 44 -14.1876 2.00000 45 -13.7478 2.00000 46 -13.7150 2.00000 47 -13.4009 2.00000 48 -13.3614 2.00000 49 -13.0809 2.00000 50 -13.0424 2.00000 51 -12.8083 2.00000 52 -12.7493 2.00000 53 -12.5460 2.00000 54 -12.5435 2.00000 55 -11.8557 2.00000 56 -11.7732 2.00000 57 -11.6819 2.00000 58 -11.6552 2.00000 59 -11.4443 2.00000 60 -11.3237 2.00000 61 -11.2987 2.00000 62 -11.1435 2.00000 63 -10.9783 2.00000 64 -10.8964 2.00000 65 -10.8157 2.00000 66 -10.8111 2.00000 67 -10.7622 2.00000 68 -10.6576 2.00000 69 -10.6051 2.00000 70 -10.4429 2.00000 71 -10.2454 2.00000 72 -10.2198 2.00000 73 -10.0820 2.00000 74 -10.0804 2.00000 75 -10.0352 2.00000 76 -9.9830 2.00000 77 -9.9711 2.00000 78 -9.9409 2.00000 79 -9.7176 2.00000 80 -9.6861 2.00000 81 -9.6841 2.00000 82 -9.6645 2.00000 83 -9.5369 2.00000 84 -9.5225 2.00000 85 -9.0701 2.00000 86 -9.0204 2.00000 87 -8.7499 2.00000 88 -8.7362 2.00000 89 -8.6144 2.00000 90 -8.5506 2.00000 91 -8.3949 2.00000 92 -8.3695 2.00000 93 -8.2878 2.00000 94 -8.2817 2.00000 95 -8.1695 2.00000 96 -8.1663 2.00000 97 -8.1025 2.00000 98 -8.0994 2.00000 99 -8.0561 2.00000 100 -8.0450 2.00000 101 -7.9803 2.00000 102 -7.9684 2.00000 103 -7.8803 2.00000 104 -7.8462 2.00000 105 -7.7696 2.00000 106 -7.7532 2.00000 107 -7.6637 2.00000 108 -7.6553 2.00000 109 -7.5909 2.00000 110 -7.5643 2.00000 111 -7.5535 2.00000 112 -7.4705 2.00000 113 -7.4531 2.00000 114 -7.4061 2.00000 115 -7.1703 2.00000 116 -7.0237 2.00000 117 -6.9763 2.00000 118 -6.7596 2.00000 119 -6.7341 2.00000 120 -6.7185 2.00000 121 -6.6764 2.00000 122 -6.6386 2.00000 123 -6.4674 2.00000 124 -6.3764 2.00000 125 -6.3485 2.00000 126 -6.2786 2.00000 127 -6.2590 2.00000 128 -6.2162 2.00000 129 -6.1739 2.00000 130 -6.1651 2.00000 131 -6.0729 2.00000 132 -6.0619 2.00000 133 -5.4225 2.00000 134 -5.3343 2.00000 135 -5.2922 2.00000 136 -5.1982 2.00000 137 -5.0146 2.00000 138 -4.9548 2.00000 139 -4.8441 2.00000 140 -4.8262 2.00000 141 -4.5327 2.00000 142 -4.4231 2.00000 143 -4.3896 2.00000 144 -4.3292 2.00000 145 -4.2506 2.00000 146 -4.2300 2.00000 147 -3.9503 2.00000 148 -3.9356 2.00000 149 -3.8295 2.00000 150 -3.7508 2.00000 151 -3.7187 2.00000 152 -3.7152 2.00000 153 -3.4920 2.00000 154 -3.4414 2.00000 155 -2.4494 2.00000 156 -2.4111 2.00000 157 -2.2494 2.00000 158 -2.1730 2.00000 159 -1.9654 2.00000 160 -1.9481 2.00000 161 -0.8840 0.00000 162 -0.7455 0.00000 163 0.2271 0.00000 164 0.3161 0.00000 165 0.9462 0.00000 166 1.0848 0.00000 167 1.5354 0.00000 168 1.6959 0.00000 169 2.0664 0.00000 170 2.1090 0.00000 171 2.1690 0.00000 172 2.3054 0.00000 173 2.4737 0.00000 174 2.5707 0.00000 175 2.6737 0.00000 176 2.6833 0.00000 177 2.8358 0.00000 178 2.9367 0.00000 179 3.0082 0.00000 180 3.1254 0.00000 181 3.1467 0.00000 182 3.1749 0.00000 183 3.2627 0.00000 184 3.2712 0.00000 185 3.3444 0.00000 186 3.4519 0.00000 187 3.5857 0.00000 188 3.6205 0.00000 189 3.7172 0.00000 190 3.7197 0.00000 191 3.9185 0.00000 192 3.9433 0.00000 193 4.1762 0.00000 194 4.1836 0.00000 195 4.3373 0.00000 196 4.4095 0.00000 197 4.5112 0.00000 198 4.5205 0.00000 199 4.6779 0.00000 200 4.6990 0.00000 201 4.8051 0.00000 202 4.8600 0.00000 203 4.8712 0.00000 204 4.9866 0.00000 205 4.9992 0.00000 206 5.0165 0.00000 207 5.0642 0.00000 208 5.2019 0.00000 209 5.2609 0.00000 210 5.3592 0.00000 211 5.4180 0.00000 212 5.4981 0.00000 213 5.6109 0.00000 214 5.6116 0.00000 215 5.6602 0.00000 216 5.6644 0.00000 217 5.7130 0.00000 218 5.7319 0.00000 219 5.7689 0.00000 220 5.8474 0.00000 221 5.8824 0.00000 222 5.8897 0.00000 223 5.9514 0.00000 224 6.0100 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.971 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289036 Edisp (eV): -5.31997 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78901.24163 79313.72638-85825.51094 -393.84264 387.43882 323.83860 Hartree 83687.08337 84025.51542-78066.33717 -202.03678 187.05154 188.09329 E(xc) -1470.71675 -1470.05700 -1473.70252 -0.95092 1.04603 0.86970 Local ************************159527.40692 559.30401 -534.70371 -484.85817 n-local -843.04787 -835.31120 -856.93948 -2.88244 0.94508 1.11358 augment 207.32197 208.65693 219.89436 2.36003 -2.56638 -1.65753 Kinetic 6071.52165 6076.94597 6265.00258 38.85974 -38.81001 -28.26804 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73745 -6.50452 -5.86610 0.08993 -0.10652 -0.01407 ------------------------------------------------------------------------------------- Total 3.21981 0.65143 -3.31371 0.90093 0.29486 -0.88264 in kB 2.77935 0.56231 -2.86040 0.77768 0.25452 -0.76190 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.317E+01 0.131E+01 0.146E+03 -.255E+01 -.842E+00 -.147E+03 -.588E+00 -.503E+00 0.146E+01 0.340E-04 -.240E-03 -.129E-02 0.317E+01 0.131E+01 0.146E+03 -.255E+01 -.842E+00 -.147E+03 -.588E+00 -.503E+00 0.146E+01 0.340E-04 -.240E-03 -.129E-02 -.439E+00 0.883E+00 -.280E+03 0.204E+00 -.149E+01 0.279E+03 0.249E+00 0.611E+00 0.109E+01 -.431E-03 0.150E-03 0.324E-03 -.439E+00 0.883E+00 -.280E+03 0.204E+00 -.149E+01 0.279E+03 0.249E+00 0.611E+00 0.109E+01 -.431E-03 0.150E-03 0.324E-03 -.916E+01 -.662E+01 -.290E+03 0.782E+01 0.815E+01 0.284E+03 0.130E+01 -.151E+01 0.588E+01 0.487E-03 -.351E-03 0.309E-02 0.552E+01 0.251E+01 0.993E+03 -.669E+01 -.541E+01 -.999E+03 0.110E+01 0.299E+01 0.621E+01 -.397E-02 0.753E-03 -.958E-02 -.916E+01 -.662E+01 -.290E+03 0.782E+01 0.815E+01 0.284E+03 0.130E+01 -.151E+01 0.588E+01 0.487E-03 -.351E-03 0.309E-02 0.552E+01 0.251E+01 0.993E+03 -.669E+01 -.541E+01 -.999E+03 0.110E+01 0.299E+01 0.621E+01 -.397E-02 0.753E-03 -.958E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.991E+01 -.176E-02 -.147E-02 0.390E-02 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.333E+02 -.255E+02 0.188E+02 -.193E-02 0.279E-02 -.935E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.991E+01 -.176E-02 -.147E-02 0.390E-02 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.333E+02 -.255E+02 0.188E+02 -.193E-02 0.279E-02 -.935E-02 -.137E+02 -.881E+02 -.862E+03 0.153E+02 0.989E+02 0.893E+03 -.167E+01 -.107E+02 -.305E+02 -.910E-03 -.253E-02 0.370E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.277E+03 -.129E+04 -.303E+01 0.423E+02 0.330E+02 0.574E-02 -.358E-02 -.711E-02 -.137E+02 -.881E+02 -.862E+03 0.153E+02 0.989E+02 0.893E+03 -.167E+01 -.107E+02 -.305E+02 -.910E-03 -.253E-02 0.370E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.277E+03 -.129E+04 -.303E+01 0.423E+02 0.330E+02 0.574E-02 -.358E-02 -.711E-02 0.522E+01 -.204E+03 0.311E+02 -.712E+01 0.245E+03 -.616E+02 0.193E+01 -.410E+02 0.305E+02 -.698E-05 0.618E-03 0.459E-02 0.611E+02 0.983E+02 0.481E+03 -.661E+02 -.111E+03 -.452E+03 0.495E+01 0.131E+02 -.292E+02 0.204E-02 -.927E-03 -.273E-02 0.522E+01 -.204E+03 0.311E+02 -.712E+01 0.245E+03 -.616E+02 0.193E+01 -.410E+02 0.305E+02 -.698E-05 0.618E-03 0.459E-02 0.611E+02 0.983E+02 0.481E+03 -.661E+02 -.111E+03 -.452E+03 0.495E+01 0.131E+02 -.292E+02 0.204E-02 -.927E-03 -.273E-02 0.175E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.837E+01 -.698E-03 0.174E-02 0.153E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.708E+01 0.337E-02 -.224E-03 -.614E-02 0.175E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.837E+01 -.698E-03 0.174E-02 0.153E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.708E+01 0.337E-02 -.224E-03 -.614E-02 -.702E+01 -.165E+02 0.198E+03 -.735E+01 0.106E+02 -.233E+03 0.143E+02 0.590E+01 0.353E+02 0.243E-02 0.367E-03 0.117E-02 0.174E+02 0.302E+02 0.597E+03 -.847E+01 -.416E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.458E-02 -.346E-02 -.529E-02 -.702E+01 -.165E+02 0.198E+03 -.735E+01 0.106E+02 -.233E+03 0.143E+02 0.590E+01 0.353E+02 0.243E-02 0.367E-03 0.117E-02 0.174E+02 0.302E+02 0.597E+03 -.847E+01 -.416E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.458E-02 -.346E-02 -.529E-02 -.359E+02 0.398E+02 0.935E+02 0.716E+02 -.499E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 0.227E-02 -.833E-02 0.193E-03 0.453E+02 -.551E+02 0.736E+03 -.684E+02 0.626E+02 -.724E+03 0.231E+02 -.752E+01 -.113E+02 0.411E-02 0.332E-02 -.842E-02 -.359E+02 0.398E+02 0.935E+02 0.716E+02 -.499E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 0.227E-02 -.833E-02 0.193E-03 0.453E+02 -.551E+02 0.736E+03 -.684E+02 0.626E+02 -.724E+03 0.231E+02 -.752E+01 -.113E+02 0.411E-02 0.332E-02 -.842E-02 0.547E+02 -.289E+02 0.173E+03 -.757E+02 0.385E+02 -.142E+03 0.209E+02 -.959E+01 -.307E+02 0.474E-02 0.519E-02 -.177E-02 -.576E+02 -.966E+01 0.518E+03 0.438E+02 -.345E+01 -.491E+03 0.138E+02 0.131E+02 -.265E+02 0.175E-02 0.626E-03 -.306E-02 0.547E+02 -.289E+02 0.173E+03 -.757E+02 0.385E+02 -.142E+03 0.209E+02 -.959E+01 -.307E+02 0.474E-02 0.519E-02 -.177E-02 -.576E+02 -.966E+01 0.518E+03 0.438E+02 -.345E+01 -.491E+03 0.138E+02 0.131E+02 -.265E+02 0.175E-02 0.626E-03 -.306E-02 0.226E+01 -.716E+01 -.758E+03 -.200E+02 0.893E+01 0.786E+03 0.178E+02 -.173E+01 -.281E+02 -.607E-02 -.102E-02 0.182E-02 0.333E+02 0.694E+01 -.109E+04 -.541E+02 0.940E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.259E-02 -.309E-02 -.846E-03 0.226E+01 -.716E+01 -.758E+03 -.200E+02 0.893E+01 0.786E+03 0.178E+02 -.173E+01 -.281E+02 -.607E-02 -.102E-02 0.182E-02 0.333E+02 0.694E+01 -.109E+04 -.541E+02 0.940E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.259E-02 -.309E-02 -.846E-03 0.250E+01 0.313E+00 -.785E+03 0.143E+02 0.240E+01 0.811E+03 -.168E+02 -.269E+01 -.267E+02 -.414E-03 -.104E-02 -.211E-02 -.335E+02 0.978E+01 -.108E+04 0.555E+02 0.769E+01 0.111E+04 -.220E+02 -.175E+02 -.267E+02 -.497E-02 0.332E-02 -.688E-03 0.250E+01 0.313E+00 -.785E+03 0.143E+02 0.240E+01 0.811E+03 -.168E+02 -.269E+01 -.267E+02 -.414E-03 -.104E-02 -.211E-02 -.335E+02 0.978E+01 -.108E+04 0.555E+02 0.769E+01 0.111E+04 -.220E+02 -.175E+02 -.267E+02 -.497E-02 0.332E-02 -.688E-03 -.328E+02 -.297E+02 -.110E+04 0.599E+02 0.327E+02 0.107E+04 -.270E+02 -.299E+01 0.323E+02 -.905E-02 0.784E-02 -.450E-02 0.565E+01 -.839E+01 -.395E+03 -.439E+01 0.238E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.421E-02 0.266E-02 0.208E-02 -.328E+02 -.297E+02 -.110E+04 0.599E+02 0.327E+02 0.107E+04 -.270E+02 -.299E+01 0.323E+02 -.905E-02 0.784E-02 -.450E-02 0.565E+01 -.839E+01 -.395E+03 -.439E+01 0.238E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.421E-02 0.266E-02 0.208E-02 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.593E+02 0.293E+02 0.185E+01 -.635E+01 -.506E+01 0.540E-04 -.271E-04 0.271E-03 0.183E+01 0.120E+02 0.173E+03 -.123E+00 -.148E+02 -.177E+03 -.172E+01 0.283E+01 0.442E+01 0.185E-03 -.398E-03 -.169E-02 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.593E+02 0.293E+02 0.185E+01 -.635E+01 -.506E+01 0.540E-04 -.271E-04 0.271E-03 0.183E+01 0.120E+02 0.173E+03 -.123E+00 -.148E+02 -.177E+03 -.172E+01 0.283E+01 0.442E+01 0.185E-03 -.398E-03 -.169E-02 -.494E+02 0.307E+02 -.494E+01 0.555E+02 -.351E+02 0.832E+01 -.614E+01 0.443E+01 -.335E+01 -.177E-03 0.124E-03 0.107E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.535E+01 -.504E+01 0.225E+01 -.917E-04 -.920E-04 -.124E-02 -.494E+02 0.307E+02 -.494E+01 0.555E+02 -.351E+02 0.832E+01 -.614E+01 0.443E+01 -.335E+01 -.177E-03 0.124E-03 0.107E-03 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.286E+02 -.138E+03 0.535E+01 -.504E+01 0.225E+01 -.917E-04 -.920E-04 -.124E-02 0.565E+02 0.505E+02 0.584E+02 -.625E+02 -.555E+02 -.614E+02 0.602E+01 0.498E+01 0.301E+01 -.634E-04 -.571E-03 -.181E-03 -.351E+02 -.238E+02 0.114E+03 0.412E+02 0.277E+02 -.113E+03 -.611E+01 -.384E+01 -.322E+00 -.372E-03 -.259E-03 -.124E-02 0.565E+02 0.505E+02 0.584E+02 -.625E+02 -.555E+02 -.614E+02 0.602E+01 0.498E+01 0.301E+01 -.634E-04 -.571E-03 -.181E-03 -.351E+02 -.238E+02 0.114E+03 0.412E+02 0.277E+02 -.113E+03 -.611E+01 -.384E+01 -.322E+00 -.372E-03 -.259E-03 -.124E-02 0.257E+02 -.588E+02 0.220E+02 -.286E+02 0.661E+02 -.225E+02 0.289E+01 -.736E+01 0.554E+00 -.120E-03 0.431E-03 0.376E-04 -.931E+01 0.228E+02 0.190E+03 0.995E+01 -.283E+02 -.195E+03 -.633E+00 0.553E+01 0.472E+01 0.129E-03 0.534E-03 -.115E-02 0.257E+02 -.588E+02 0.220E+02 -.286E+02 0.661E+02 -.225E+02 0.289E+01 -.736E+01 0.554E+00 -.120E-03 0.431E-03 0.376E-04 -.931E+01 0.228E+02 0.190E+03 0.995E+01 -.283E+02 -.195E+03 -.633E+00 0.553E+01 0.472E+01 0.129E-03 0.534E-03 -.115E-02 -.686E+02 -.184E+02 0.729E+02 0.760E+02 0.196E+02 -.758E+02 -.732E+01 -.128E+01 0.298E+01 -.283E-03 0.187E-03 -.297E-03 0.550E+00 -.263E+01 0.161E+03 -.387E+01 0.317E+01 -.166E+03 0.333E+01 -.543E+00 0.467E+01 0.404E-04 0.986E-04 -.118E-02 -.686E+02 -.184E+02 0.729E+02 0.760E+02 0.196E+02 -.758E+02 -.732E+01 -.128E+01 0.298E+01 -.283E-03 0.187E-03 -.297E-03 0.550E+00 -.263E+01 0.161E+03 -.387E+01 0.317E+01 -.166E+03 0.333E+01 -.543E+00 0.467E+01 0.404E-04 0.986E-04 -.118E-02 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.302E+02 -.859E+02 0.215E+01 0.380E+01 0.380E+01 -.134E-05 0.187E-03 -.746E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.394E+01 0.163E+01 0.378E-03 0.294E-03 -.950E-03 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.302E+02 -.859E+02 0.215E+01 0.380E+01 0.380E+01 -.134E-05 0.187E-03 -.746E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.394E+01 0.163E+01 0.378E-03 0.294E-03 -.950E-03 0.258E+01 -.206E+02 -.407E+02 -.372E+01 0.248E+02 0.350E+02 0.116E+01 -.422E+01 0.565E+01 -.291E-03 0.137E-03 0.409E-03 0.162E+02 0.625E+02 -.148E+03 -.166E+02 -.696E+02 0.146E+03 0.330E+00 0.717E+01 0.251E+01 0.574E-05 -.236E-03 0.103E-03 0.258E+01 -.206E+02 -.407E+02 -.372E+01 0.248E+02 0.350E+02 0.116E+01 -.422E+01 0.565E+01 -.291E-03 0.137E-03 0.409E-03 0.162E+02 0.625E+02 -.148E+03 -.166E+02 -.696E+02 0.146E+03 0.330E+00 0.717E+01 0.251E+01 0.574E-05 -.236E-03 0.103E-03 -.493E+02 0.137E+02 -.104E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 0.891E-04 -.158E-03 0.286E-03 -.510E+02 -.200E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.633E+01 -.246E+01 0.313E+01 0.241E-03 -.176E-03 0.238E-04 -.493E+02 0.137E+02 -.104E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 0.891E-04 -.158E-03 0.286E-03 -.510E+02 -.200E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.633E+01 -.246E+01 0.313E+01 0.241E-03 -.176E-03 0.238E-04 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.104E+03 0.602E+01 0.403E+01 0.152E+01 0.498E-03 0.161E-03 0.404E-03 0.523E+02 -.176E+02 -.147E+03 -.588E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.317E+01 0.292E-03 -.963E-05 0.345E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.104E+03 0.602E+01 0.403E+01 0.152E+01 0.498E-03 0.161E-03 0.404E-03 0.523E+02 -.176E+02 -.147E+03 -.588E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.317E+01 0.292E-03 -.963E-05 0.345E-03 -.301E+01 -.141E+02 -.478E+02 0.412E+01 0.179E+02 0.425E+02 -.112E+01 -.382E+01 0.526E+01 -.692E-04 -.493E-03 0.879E-03 -.133E+02 0.658E+02 -.153E+03 0.134E+02 -.732E+02 0.151E+03 -.944E-01 0.745E+01 0.208E+01 -.215E-03 0.313E-03 0.125E-03 -.301E+01 -.141E+02 -.478E+02 0.412E+01 0.179E+02 0.425E+02 -.112E+01 -.382E+01 0.526E+01 -.692E-04 -.493E-03 0.879E-03 -.133E+02 0.658E+02 -.153E+03 0.134E+02 -.732E+02 0.151E+03 -.944E-01 0.745E+01 0.208E+01 -.215E-03 0.313E-03 0.125E-03 0.571E+02 -.578E+02 -.208E+03 -.629E+02 0.636E+02 0.210E+03 0.581E+01 -.579E+01 -.189E+01 0.495E-04 -.201E-03 -.549E-03 0.388E+02 0.108E+02 -.334E+01 -.454E+02 -.124E+02 -.729E+00 0.664E+01 0.158E+01 0.405E+01 -.428E-04 0.222E-03 0.694E-03 0.571E+02 -.578E+02 -.208E+03 -.629E+02 0.636E+02 0.210E+03 0.581E+01 -.579E+01 -.189E+01 0.495E-04 -.201E-03 -.549E-03 0.388E+02 0.108E+02 -.334E+01 -.454E+02 -.124E+02 -.729E+00 0.664E+01 0.158E+01 0.405E+01 -.428E-04 0.222E-03 0.694E-03 -.524E+01 0.531E+02 -.247E+03 0.575E+01 -.588E+02 0.253E+03 -.523E+00 0.574E+01 -.620E+01 -.260E-03 0.379E-05 -.904E-04 -.332E+02 0.223E+02 -.604E+01 0.396E+02 -.250E+02 0.214E+01 -.633E+01 0.271E+01 0.387E+01 -.781E-04 0.601E-04 0.540E-03 -.524E+01 0.531E+02 -.247E+03 0.575E+01 -.588E+02 0.253E+03 -.523E+00 0.574E+01 -.620E+01 -.260E-03 0.379E-05 -.904E-04 -.332E+02 0.223E+02 -.604E+01 0.396E+02 -.250E+02 0.214E+01 -.633E+01 0.271E+01 0.387E+01 -.781E-04 0.601E-04 0.540E-03 ----------------------------------------------------------------------------------------------- 0.650E+00 0.352E+02 0.150E+03 -.846E-12 -.110E-12 0.113E-11 -.636E+00 -.352E+02 -.150E+03 -.111E-01 0.647E-02 -.912E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20199 -0.13279 15.14039 0.037128 -0.014753 -0.013218 3.40324 4.81751 15.14039 0.037128 -0.014753 -0.013218 6.93178 9.13903 21.22278 0.010196 -0.001158 -0.006599 3.32654 4.18874 21.22278 0.010196 -0.001158 -0.006599 3.23733 8.19405 19.01025 -0.037236 0.020303 -0.049189 3.84498 1.51052 12.62887 -0.066143 0.091955 0.146507 6.84257 3.24376 19.01025 -0.037236 0.020303 -0.049189 0.23975 6.46081 12.62887 -0.066143 0.091955 0.146507 0.87497 2.45247 18.78863 -0.002703 0.019651 0.008126 6.35052 7.39798 12.30797 0.056061 -0.052126 0.002118 4.48020 7.40276 18.78863 -0.002703 0.019651 0.008126 2.74529 2.44768 12.30797 0.056061 -0.052126 0.002118 3.31536 8.73615 20.48373 0.011971 0.002300 -0.004031 3.93032 0.35281 11.77637 0.008146 -0.052814 -0.045342 6.92059 3.78586 20.48373 0.011971 0.002300 -0.004031 0.32509 5.30310 11.77637 0.008146 -0.052814 -0.045342 3.11146 9.34556 18.14468 0.025608 -0.027204 0.033269 3.59709 0.99368 14.10332 0.016891 0.012528 -0.079273 6.71669 4.39526 18.14468 0.025608 -0.027204 0.033269 -0.00814 5.94397 14.10332 0.016891 0.012528 -0.079273 2.07144 7.28087 18.94486 -0.002333 -0.003894 0.007699 5.14545 2.27890 12.70834 0.002443 -0.006297 -0.024374 5.67668 2.33057 18.94486 -0.002333 -0.003894 0.007699 1.54022 7.22919 12.70834 0.002443 -0.006297 -0.024374 1.13981 0.61635 16.57292 -0.028752 0.039020 -0.000014 5.44794 8.78432 14.21101 -0.024327 0.007503 -0.040248 4.74505 5.56664 16.57292 -0.028752 0.039020 -0.000014 1.84270 3.83402 14.21101 -0.024327 0.007503 -0.040248 1.86642 5.13997 16.64093 0.035766 0.064521 0.026680 4.91429 4.60482 13.88156 -0.024554 -0.002157 0.007699 5.47165 0.18968 16.64093 0.035766 0.064521 0.026680 1.30905 9.55512 13.88156 -0.024554 -0.002157 0.007699 0.54574 7.71683 15.88399 -0.036839 -0.028157 -0.005160 6.72169 1.88345 14.65264 0.026651 0.016952 -0.006546 4.15098 2.76654 15.88399 -0.036839 -0.028157 -0.005160 3.11646 6.83374 14.65264 0.026651 0.016952 -0.006546 1.25607 0.58678 20.65596 0.017071 0.019826 -0.051439 1.23605 7.87951 21.99163 -0.045468 -0.019731 0.017089 4.86131 5.53708 20.65596 0.017071 0.019826 -0.051439 4.84128 2.92922 21.99163 -0.045468 -0.019731 0.017089 1.75454 5.50404 20.76072 0.019025 0.006469 0.043438 1.82752 2.91866 21.98117 0.021002 -0.044872 0.005707 5.35977 0.55374 20.76072 0.019025 0.006469 0.043438 5.43275 7.86895 21.98117 0.021002 -0.044872 0.005707 3.41363 5.12898 23.14796 -0.026738 0.018895 0.009763 3.29562 3.38707 19.39093 -0.016620 -0.006949 -0.013233 7.01886 0.17868 23.14796 -0.026738 0.018895 0.009763 6.90086 8.33737 19.39093 -0.016620 -0.006949 -0.013233 0.93624 1.34899 17.18177 0.005707 -0.017597 -0.015994 5.78108 8.24774 13.37477 -0.010829 0.023540 0.026176 4.54148 6.29929 17.18177 0.005707 -0.017597 -0.015994 2.17584 3.29744 13.37477 -0.010829 0.023540 0.026176 1.86054 0.10599 16.98866 0.026651 -0.019842 0.013824 4.76215 9.43830 13.91161 0.040903 -0.037423 0.012670 5.46578 5.05628 16.98866 0.026651 -0.019842 0.013824 1.15691 4.48800 13.91161 0.040903 -0.037423 0.012670 1.15395 4.57587 16.28852 -0.049353 -0.038257 -0.025597 5.76793 5.12669 13.91902 0.012391 0.018493 0.007164 4.75918 9.52616 16.28852 -0.049353 -0.038257 -0.025597 2.16269 0.17639 13.91902 0.012391 0.018493 0.007164 1.49064 6.05061 16.56093 0.007957 -0.025234 0.004340 5.01546 3.83916 13.24360 -0.003302 0.001939 -0.004079 5.09587 1.10032 16.56093 0.007957 -0.025234 0.004340 1.41022 8.78946 13.24360 -0.003302 0.001939 -0.004079 1.44615 7.86947 15.51339 0.018066 0.006245 -0.009932 6.12167 1.99324 13.80844 -0.009050 -0.010500 0.006572 5.05138 2.91918 15.51339 0.018066 0.006245 -0.009932 2.51643 6.94354 13.80844 -0.009050 -0.010500 0.006572 0.18939 7.03135 15.18055 0.024536 0.015974 0.017490 0.34352 2.36425 14.44310 -0.007699 -0.010882 0.015846 3.79462 2.08106 15.18055 0.024536 0.015974 0.017490 3.94876 7.31455 14.44310 -0.007699 -0.010882 0.015846 1.10123 1.17851 19.85451 0.000253 -0.016684 0.049063 1.20115 6.94516 21.65138 -0.000920 0.009400 0.003056 4.70646 6.12881 19.85451 0.000253 -0.016684 0.049063 4.80638 1.99486 21.65138 -0.000920 0.009400 0.003056 2.07799 0.05920 20.45845 -0.011787 -0.000059 0.008678 2.07817 8.19762 21.56108 0.023238 0.010031 -0.018381 5.68323 5.00949 20.45845 -0.011787 -0.000059 0.008678 5.68341 3.24732 21.56108 0.023238 0.010031 -0.018381 0.94611 4.95938 20.54501 -0.045872 -0.021108 -0.017206 0.97941 3.21636 21.55737 -0.017537 0.003940 -0.010991 4.55134 0.00909 20.54501 -0.045872 -0.021108 -0.017206 4.58465 8.16666 21.55737 -0.017537 0.003940 -0.010991 1.91971 6.09888 19.94875 0.005424 0.023692 -0.037548 1.83553 1.96708 21.70073 -0.008861 0.032513 0.003174 5.52495 1.14859 19.94875 0.005424 0.023692 -0.037548 5.44077 6.91738 21.70073 -0.008861 0.032513 0.003174 2.73246 5.78178 23.38743 0.015404 -0.005701 -0.024511 2.47501 3.18213 18.88347 0.013015 0.003046 0.013677 6.33769 0.83148 23.38743 0.015404 -0.005701 -0.024511 6.08024 8.13243 18.88347 0.013015 0.003046 0.013677 -0.15502 -0.46810 23.87311 -0.009220 -0.006760 0.013916 0.47707 7.99337 18.90324 0.004640 0.001421 -0.000835 3.45021 4.48219 23.87311 -0.009220 -0.006760 0.013916 4.08231 3.04307 18.90324 0.004640 0.001421 -0.000835 ----------------------------------------------------------------------------------- total drift: 0.002543 -0.001994 -0.002442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7904939403 eV energy without entropy= -504.7904939402 energy(sigma->0) = -504.79049394 d Force =-0.1310120E-03[-0.953E-03, 0.691E-03] d Energy =-0.1405677E-03 0.956E-05 d Force =-0.1963816E+02[-0.196E+02,-0.197E+02] d Ewald =-0.1963816E+02-0.788E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2418101E-03 (-0.7059568E-01) number of electron 320.0000003 magnetization augmentation part 24.2902388 magnetization free energy = -0.499470275616E+03 energy without entropy= -0.499470275616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1353797E-02 (-0.1482389E-02) number of electron 320.0000003 magnetization augmentation part 24.2898194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.499471629413E+03 energy without entropy= -0.499471629413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8966364E-04 (-0.3094063E-04) number of electron 320.0000003 magnetization augmentation part 24.2898427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0204 1.8502 free energy = -0.499471539750E+03 energy without entropy= -0.499471539749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9590265E-05 (-0.2731736E-04) number of electron 320.0000003 magnetization augmentation part 24.2901270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 2.0642 1.0736 1.0736 free energy = -0.499471530159E+03 energy without entropy= -0.499471530159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1084747E-05 (-0.6964336E-05) number of electron 320.0000003 magnetization augmentation part 24.2901270 magnetization free energy = -0.499471529074E+03 energy without entropy= -0.499471529074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6356 2 -41.6356 3 -44.6132 4 -44.6132 5-100.0758 6 -96.0383 7-100.0758 8 -96.0383 9 -79.8453 10 -75.7036 11 -79.8453 12 -75.7036 13 -80.1789 14 -75.3189 15 -80.1789 16 -75.3189 17 -79.4051 18 -76.1654 19 -79.4051 20 -76.1654 21 -79.7551 22 -75.9460 23 -79.7551 24 -75.9460 25 -78.5445 26 -77.0831 27 -78.5445 28 -77.0831 29 -78.4396 30 -76.6388 31 -78.4396 32 -76.6388 33 -77.5440 34 -77.2976 35 -77.5440 36 -77.2976 37 -80.7486 38 -80.7364 39 -80.7486 40 -80.7364 41 -80.7147 42 -80.5663 43 -80.7147 44 -80.5663 45 -81.6542 46 -79.8951 47 -81.6542 48 -79.8951 49 -42.4778 50 -39.3549 51 -42.4778 52 -39.3549 53 -42.3226 54 -40.5074 55 -42.3226 56 -40.5074 57 -42.3100 58 -39.8352 59 -42.3100 60 -39.8352 61 -41.9059 62 -39.7621 63 -41.9059 64 -39.7621 65 -41.3744 66 -39.7059 67 -41.3744 68 -39.7059 69 -40.0074 70 -41.0167 71 -40.0074 72 -41.0167 73 -43.7316 74 -44.1788 75 -43.7316 76 -44.1788 77 -44.1167 78 -44.1317 79 -44.1167 80 -44.1317 81 -44.0569 82 -44.0932 83 -44.0569 84 -44.0932 85 -43.4678 86 -44.0358 87 -43.4678 88 -44.0358 89 -45.5031 90 -43.2835 91 -45.5031 92 -43.2835 93 -45.4779 94 -43.2370 95 -45.4779 96 -43.2370 E-fermi : -1.7191 XC(G=0): -4.2372 alpha+bet : -3.1374 Fermi energy: -1.7190943224 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5209 2.00000 2 -28.5028 2.00000 3 -26.3569 2.00000 4 -26.3476 2.00000 5 -25.7238 2.00000 6 -25.6293 2.00000 7 -25.5201 2.00000 8 -25.4405 2.00000 9 -25.4220 2.00000 10 -25.1924 2.00000 11 -25.0679 2.00000 12 -25.0209 2.00000 13 -24.6148 2.00000 14 -24.6073 2.00000 15 -24.4424 2.00000 16 -24.4205 2.00000 17 -24.3822 2.00000 18 -24.3632 2.00000 19 -24.3190 2.00000 20 -24.3053 2.00000 21 -24.1441 2.00000 22 -24.0422 2.00000 23 -23.3130 2.00000 24 -23.2875 2.00000 25 -23.1646 2.00000 26 -23.1615 2.00000 27 -22.1678 2.00000 28 -22.1668 2.00000 29 -21.8302 2.00000 30 -21.8232 2.00000 31 -21.6113 2.00000 32 -21.5282 2.00000 33 -21.3013 2.00000 34 -21.1914 2.00000 35 -20.3884 2.00000 36 -20.3342 2.00000 37 -20.2952 2.00000 38 -20.2626 2.00000 39 -20.0967 2.00000 40 -20.0166 2.00000 41 -14.8381 2.00000 42 -14.4436 2.00000 43 -14.2108 2.00000 44 -14.1874 2.00000 45 -13.8602 2.00000 46 -13.7324 2.00000 47 -13.4647 2.00000 48 -13.1370 2.00000 49 -12.9601 2.00000 50 -12.8313 2.00000 51 -12.8247 2.00000 52 -12.8100 2.00000 53 -12.6002 2.00000 54 -12.5711 2.00000 55 -12.0584 2.00000 56 -11.8535 2.00000 57 -11.7718 2.00000 58 -11.6328 2.00000 59 -11.5786 2.00000 60 -11.3349 2.00000 61 -11.3083 2.00000 62 -11.2209 2.00000 63 -11.0375 2.00000 64 -10.8700 2.00000 65 -10.8198 2.00000 66 -10.7173 2.00000 67 -10.7041 2.00000 68 -10.6985 2.00000 69 -10.5846 2.00000 70 -10.4782 2.00000 71 -10.3998 2.00000 72 -10.2406 2.00000 73 -10.1686 2.00000 74 -10.0509 2.00000 75 -10.0314 2.00000 76 -10.0215 2.00000 77 -9.9730 2.00000 78 -9.7632 2.00000 79 -9.7566 2.00000 80 -9.7467 2.00000 81 -9.7284 2.00000 82 -9.6094 2.00000 83 -9.6038 2.00000 84 -9.4812 2.00000 85 -9.1687 2.00000 86 -8.8760 2.00000 87 -8.7218 2.00000 88 -8.6839 2.00000 89 -8.5078 2.00000 90 -8.4846 2.00000 91 -8.4767 2.00000 92 -8.3602 2.00000 93 -8.3539 2.00000 94 -8.3163 2.00000 95 -8.2112 2.00000 96 -8.1646 2.00000 97 -8.0923 2.00000 98 -8.0884 2.00000 99 -7.9705 2.00000 100 -7.9653 2.00000 101 -7.9042 2.00000 102 -7.9038 2.00000 103 -7.8889 2.00000 104 -7.8401 2.00000 105 -7.8170 2.00000 106 -7.8154 2.00000 107 -7.7486 2.00000 108 -7.7361 2.00000 109 -7.7189 2.00000 110 -7.5227 2.00000 111 -7.5142 2.00000 112 -7.4787 2.00000 113 -7.4538 2.00000 114 -7.3141 2.00000 115 -7.1402 2.00000 116 -6.9347 2.00000 117 -6.7975 2.00000 118 -6.7814 2.00000 119 -6.7676 2.00000 120 -6.7167 2.00000 121 -6.7066 2.00000 122 -6.6745 2.00000 123 -6.4909 2.00000 124 -6.4873 2.00000 125 -6.3331 2.00000 126 -6.3215 2.00000 127 -6.2296 2.00000 128 -6.2242 2.00000 129 -6.1757 2.00000 130 -6.0490 2.00000 131 -6.0340 2.00000 132 -5.9726 2.00000 133 -5.3792 2.00000 134 -5.3280 2.00000 135 -5.3188 2.00000 136 -5.2125 2.00000 137 -5.0387 2.00000 138 -4.9767 2.00000 139 -4.8532 2.00000 140 -4.7619 2.00000 141 -4.5097 2.00000 142 -4.4815 2.00000 143 -4.4280 2.00000 144 -4.2825 2.00000 145 -4.2665 2.00000 146 -4.1538 2.00000 147 -3.9379 2.00000 148 -3.9099 2.00000 149 -3.8110 2.00000 150 -3.8052 2.00000 151 -3.7062 2.00000 152 -3.6834 2.00000 153 -3.5563 2.00000 154 -3.4221 2.00000 155 -2.4686 2.00000 156 -2.4068 2.00000 157 -2.2639 2.00000 158 -2.1592 2.00000 159 -1.9590 2.00000 160 -1.9330 2.00000 161 -1.5067 0.00000 162 -0.2866 0.00000 163 -0.0003 0.00000 164 0.3627 0.00000 165 1.0297 0.00000 166 1.2532 0.00000 167 1.5160 0.00000 168 1.8419 0.00000 169 1.9624 0.00000 170 1.9816 0.00000 171 1.9951 0.00000 172 2.2499 0.00000 173 2.4614 0.00000 174 2.5047 0.00000 175 2.6944 0.00000 176 2.7666 0.00000 177 2.8664 0.00000 178 2.9545 0.00000 179 2.9876 0.00000 180 3.0176 0.00000 181 3.0222 0.00000 182 3.1748 0.00000 183 3.2051 0.00000 184 3.2963 0.00000 185 3.3890 0.00000 186 3.4781 0.00000 187 3.5504 0.00000 188 3.7440 0.00000 189 3.7544 0.00000 190 3.7977 0.00000 191 3.8100 0.00000 192 3.9427 0.00000 193 4.1247 0.00000 194 4.1317 0.00000 195 4.1503 0.00000 196 4.2106 0.00000 197 4.2780 0.00000 198 4.4616 0.00000 199 4.5210 0.00000 200 4.6075 0.00000 201 4.7154 0.00000 202 4.9749 0.00000 203 4.9784 0.00000 204 5.0452 0.00000 205 5.1606 0.00000 206 5.2384 0.00000 207 5.2863 0.00000 208 5.2921 0.00000 209 5.3265 0.00000 210 5.3579 0.00000 211 5.4735 0.00000 212 5.5028 0.00000 213 5.5576 0.00000 214 5.5832 0.00000 215 5.6460 0.00000 216 5.6481 0.00000 217 5.7498 0.00000 218 5.7890 0.00000 219 5.8113 0.00000 220 5.8657 0.00000 221 5.8886 0.00000 222 5.9607 0.00000 223 5.9733 0.00000 224 6.0662 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5143 2.00000 2 -28.5052 2.00000 3 -26.3542 2.00000 4 -26.3495 2.00000 5 -25.7052 2.00000 6 -25.6599 2.00000 7 -25.4974 2.00000 8 -25.4592 2.00000 9 -25.3753 2.00000 10 -25.2610 2.00000 11 -25.0608 2.00000 12 -25.0382 2.00000 13 -24.6701 2.00000 14 -24.6579 2.00000 15 -24.4362 2.00000 16 -24.4262 2.00000 17 -24.4252 2.00000 18 -24.4121 2.00000 19 -24.2100 2.00000 20 -24.1787 2.00000 21 -24.1212 2.00000 22 -24.0448 2.00000 23 -23.3081 2.00000 24 -23.2953 2.00000 25 -23.1635 2.00000 26 -23.1620 2.00000 27 -22.1645 2.00000 28 -22.1637 2.00000 29 -21.8581 2.00000 30 -21.8573 2.00000 31 -21.5671 2.00000 32 -21.5249 2.00000 33 -21.2656 2.00000 34 -21.2137 2.00000 35 -20.3688 2.00000 36 -20.3376 2.00000 37 -20.3028 2.00000 38 -20.2901 2.00000 39 -20.0702 2.00000 40 -20.0305 2.00000 41 -14.8102 2.00000 42 -14.6338 2.00000 43 -14.2052 2.00000 44 -14.1930 2.00000 45 -13.8639 2.00000 46 -13.7849 2.00000 47 -13.3244 2.00000 48 -13.2608 2.00000 49 -13.0807 2.00000 50 -13.0250 2.00000 51 -12.7803 2.00000 52 -12.7534 2.00000 53 -12.5695 2.00000 54 -12.5061 2.00000 55 -11.9744 2.00000 56 -11.9257 2.00000 57 -11.5986 2.00000 58 -11.5228 2.00000 59 -11.4869 2.00000 60 -11.2815 2.00000 61 -11.2570 2.00000 62 -11.2328 2.00000 63 -10.9835 2.00000 64 -10.8802 2.00000 65 -10.8210 2.00000 66 -10.7782 2.00000 67 -10.7391 2.00000 68 -10.6395 2.00000 69 -10.5737 2.00000 70 -10.4871 2.00000 71 -10.2915 2.00000 72 -10.2207 2.00000 73 -10.1066 2.00000 74 -10.0770 2.00000 75 -10.0384 2.00000 76 -9.9924 2.00000 77 -9.9688 2.00000 78 -9.9627 2.00000 79 -9.7586 2.00000 80 -9.7456 2.00000 81 -9.6908 2.00000 82 -9.5852 2.00000 83 -9.5497 2.00000 84 -9.4513 2.00000 85 -9.1226 2.00000 86 -8.8813 2.00000 87 -8.8082 2.00000 88 -8.7070 2.00000 89 -8.5709 2.00000 90 -8.5427 2.00000 91 -8.3934 2.00000 92 -8.3642 2.00000 93 -8.3152 2.00000 94 -8.2829 2.00000 95 -8.2065 2.00000 96 -8.1304 2.00000 97 -8.1004 2.00000 98 -8.0925 2.00000 99 -8.0537 2.00000 100 -8.0283 2.00000 101 -8.0092 2.00000 102 -7.9711 2.00000 103 -7.9315 2.00000 104 -7.8268 2.00000 105 -7.8096 2.00000 106 -7.7555 2.00000 107 -7.7450 2.00000 108 -7.7019 2.00000 109 -7.6520 2.00000 110 -7.5387 2.00000 111 -7.4985 2.00000 112 -7.4937 2.00000 113 -7.4540 2.00000 114 -7.4472 2.00000 115 -7.0717 2.00000 116 -7.0247 2.00000 117 -6.8259 2.00000 118 -6.8172 2.00000 119 -6.7328 2.00000 120 -6.7130 2.00000 121 -6.6864 2.00000 122 -6.6384 2.00000 123 -6.4204 2.00000 124 -6.4034 2.00000 125 -6.3414 2.00000 126 -6.3279 2.00000 127 -6.2835 2.00000 128 -6.1989 2.00000 129 -6.1747 2.00000 130 -6.1578 2.00000 131 -6.0864 2.00000 132 -6.0625 2.00000 133 -5.3940 2.00000 134 -5.3633 2.00000 135 -5.3056 2.00000 136 -5.2224 2.00000 137 -5.0131 2.00000 138 -4.9773 2.00000 139 -4.8350 2.00000 140 -4.7960 2.00000 141 -4.5016 2.00000 142 -4.4988 2.00000 143 -4.3673 2.00000 144 -4.3112 2.00000 145 -4.2724 2.00000 146 -4.2288 2.00000 147 -3.9482 2.00000 148 -3.9434 2.00000 149 -3.7897 2.00000 150 -3.7765 2.00000 151 -3.7070 2.00000 152 -3.7043 2.00000 153 -3.5123 2.00000 154 -3.4455 2.00000 155 -2.4394 2.00000 156 -2.4101 2.00000 157 -2.2340 2.00000 158 -2.1823 2.00000 159 -1.9597 2.00000 160 -1.9474 2.00000 161 -1.1592 0.00000 162 -0.4470 0.00000 163 0.3447 0.00000 164 0.4583 0.00000 165 0.7416 0.00000 166 1.1769 0.00000 167 1.4969 0.00000 168 1.6396 0.00000 169 1.8098 0.00000 170 1.8572 0.00000 171 2.1894 0.00000 172 2.3523 0.00000 173 2.4753 0.00000 174 2.4840 0.00000 175 2.5954 0.00000 176 2.7347 0.00000 177 2.7848 0.00000 178 2.9168 0.00000 179 3.0835 0.00000 180 3.0931 0.00000 181 3.1337 0.00000 182 3.1621 0.00000 183 3.3058 0.00000 184 3.3810 0.00000 185 3.3900 0.00000 186 3.4890 0.00000 187 3.5325 0.00000 188 3.6745 0.00000 189 3.7886 0.00000 190 3.8327 0.00000 191 3.9051 0.00000 192 4.0424 0.00000 193 4.1991 0.00000 194 4.2518 0.00000 195 4.2999 0.00000 196 4.3702 0.00000 197 4.4472 0.00000 198 4.5176 0.00000 199 4.6275 0.00000 200 4.6407 0.00000 201 4.8114 0.00000 202 4.8119 0.00000 203 4.8791 0.00000 204 4.9975 0.00000 205 5.0289 0.00000 206 5.1127 0.00000 207 5.1424 0.00000 208 5.2187 0.00000 209 5.2889 0.00000 210 5.4047 0.00000 211 5.4231 0.00000 212 5.4824 0.00000 213 5.5461 0.00000 214 5.5684 0.00000 215 5.6567 0.00000 216 5.6647 0.00000 217 5.7490 0.00000 218 5.7903 0.00000 219 5.8055 0.00000 220 5.8415 0.00000 221 5.9014 0.00000 222 5.9366 0.00000 223 6.0240 0.00000 224 6.0261 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5119 2.00000 2 -28.5119 2.00000 3 -26.3522 2.00000 4 -26.3522 2.00000 5 -25.6713 2.00000 6 -25.6713 2.00000 7 -25.5390 2.00000 8 -25.5390 2.00000 9 -25.2228 2.00000 10 -25.2228 2.00000 11 -25.0809 2.00000 12 -25.0809 2.00000 13 -24.6095 2.00000 14 -24.6095 2.00000 15 -24.4315 2.00000 16 -24.4315 2.00000 17 -24.3723 2.00000 18 -24.3723 2.00000 19 -24.3127 2.00000 20 -24.3127 2.00000 21 -24.0888 2.00000 22 -24.0888 2.00000 23 -23.3008 2.00000 24 -23.3008 2.00000 25 -23.1631 2.00000 26 -23.1631 2.00000 27 -22.1674 2.00000 28 -22.1674 2.00000 29 -21.8280 2.00000 30 -21.8280 2.00000 31 -21.5677 2.00000 32 -21.5677 2.00000 33 -21.2505 2.00000 34 -21.2505 2.00000 35 -20.3574 2.00000 36 -20.3574 2.00000 37 -20.2785 2.00000 38 -20.2785 2.00000 39 -20.0572 2.00000 40 -20.0572 2.00000 41 -14.6929 2.00000 42 -14.6929 2.00000 43 -14.1992 2.00000 44 -14.1992 2.00000 45 -13.6257 2.00000 46 -13.6257 2.00000 47 -13.4334 2.00000 48 -13.4334 2.00000 49 -12.9076 2.00000 50 -12.9076 2.00000 51 -12.8058 2.00000 52 -12.8058 2.00000 53 -12.6280 2.00000 54 -12.6280 2.00000 55 -11.9077 2.00000 56 -11.9077 2.00000 57 -11.6455 2.00000 58 -11.6455 2.00000 59 -11.4822 2.00000 60 -11.4822 2.00000 61 -11.2902 2.00000 62 -11.2902 2.00000 63 -10.9258 2.00000 64 -10.9258 2.00000 65 -10.7789 2.00000 66 -10.7789 2.00000 67 -10.7513 2.00000 68 -10.7513 2.00000 69 -10.5697 2.00000 70 -10.5697 2.00000 71 -10.2963 2.00000 72 -10.2963 2.00000 73 -10.0877 2.00000 74 -10.0877 2.00000 75 -10.0188 2.00000 76 -10.0188 2.00000 77 -9.8351 2.00000 78 -9.8351 2.00000 79 -9.7319 2.00000 80 -9.7319 2.00000 81 -9.6923 2.00000 82 -9.6923 2.00000 83 -9.5677 2.00000 84 -9.5677 2.00000 85 -8.9914 2.00000 86 -8.9914 2.00000 87 -8.6982 2.00000 88 -8.6982 2.00000 89 -8.5093 2.00000 90 -8.5093 2.00000 91 -8.4477 2.00000 92 -8.4477 2.00000 93 -8.3277 2.00000 94 -8.3277 2.00000 95 -8.1531 2.00000 96 -8.1531 2.00000 97 -8.0938 2.00000 98 -8.0938 2.00000 99 -8.0137 2.00000 100 -8.0137 2.00000 101 -7.9488 2.00000 102 -7.9488 2.00000 103 -7.8458 2.00000 104 -7.8458 2.00000 105 -7.7568 2.00000 106 -7.7568 2.00000 107 -7.7272 2.00000 108 -7.7272 2.00000 109 -7.5703 2.00000 110 -7.5703 2.00000 111 -7.4830 2.00000 112 -7.4830 2.00000 113 -7.4501 2.00000 114 -7.4501 2.00000 115 -7.0853 2.00000 116 -7.0853 2.00000 117 -6.8695 2.00000 118 -6.8695 2.00000 119 -6.7056 2.00000 120 -6.7056 2.00000 121 -6.6805 2.00000 122 -6.6805 2.00000 123 -6.4425 2.00000 124 -6.4425 2.00000 125 -6.3048 2.00000 126 -6.3048 2.00000 127 -6.2037 2.00000 128 -6.2037 2.00000 129 -6.1504 2.00000 130 -6.1504 2.00000 131 -6.0095 2.00000 132 -6.0095 2.00000 133 -5.3277 2.00000 134 -5.3277 2.00000 135 -5.2622 2.00000 136 -5.2622 2.00000 137 -5.0211 2.00000 138 -5.0211 2.00000 139 -4.8002 2.00000 140 -4.8002 2.00000 141 -4.4844 2.00000 142 -4.4844 2.00000 143 -4.3306 2.00000 144 -4.3306 2.00000 145 -4.2596 2.00000 146 -4.2596 2.00000 147 -3.9386 2.00000 148 -3.9386 2.00000 149 -3.7781 2.00000 150 -3.7781 2.00000 151 -3.7234 2.00000 152 -3.7234 2.00000 153 -3.4824 2.00000 154 -3.4824 2.00000 155 -2.4293 2.00000 156 -2.4293 2.00000 157 -2.2112 2.00000 158 -2.2112 2.00000 159 -1.9517 2.00000 160 -1.9517 2.00000 161 -1.0827 0.00000 162 -1.0827 0.00000 163 0.4089 0.00000 164 0.4089 0.00000 165 1.2308 0.00000 166 1.2308 0.00000 167 1.5756 0.00000 168 1.5756 0.00000 169 1.9089 0.00000 170 1.9089 0.00000 171 2.1680 0.00000 172 2.1680 0.00000 173 2.4875 0.00000 174 2.4875 0.00000 175 2.6571 0.00000 176 2.6571 0.00000 177 2.9051 0.00000 178 2.9051 0.00000 179 3.0138 0.00000 180 3.0138 0.00000 181 3.1120 0.00000 182 3.1120 0.00000 183 3.2390 0.00000 184 3.2390 0.00000 185 3.4299 0.00000 186 3.4299 0.00000 187 3.6013 0.00000 188 3.6013 0.00000 189 3.7323 0.00000 190 3.7323 0.00000 191 3.9301 0.00000 192 3.9301 0.00000 193 4.2820 0.00000 194 4.2820 0.00000 195 4.3893 0.00000 196 4.3893 0.00000 197 4.4927 0.00000 198 4.4927 0.00000 199 4.6156 0.00000 200 4.6156 0.00000 201 4.7801 0.00000 202 4.7801 0.00000 203 4.9410 0.00000 204 4.9410 0.00000 205 4.9951 0.00000 206 4.9951 0.00000 207 5.2002 0.00000 208 5.2002 0.00000 209 5.2282 0.00000 210 5.2282 0.00000 211 5.4475 0.00000 212 5.4475 0.00000 213 5.5300 0.00000 214 5.5300 0.00000 215 5.6220 0.00000 216 5.6220 0.00000 217 5.7113 0.00000 218 5.7113 0.00000 219 5.8442 0.00000 220 5.8442 0.00000 221 5.9237 0.00000 222 5.9237 0.00000 223 5.9868 0.00000 224 5.9868 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5099 2.00000 2 -28.5096 2.00000 3 -26.3529 2.00000 4 -26.3506 2.00000 5 -25.6644 2.00000 6 -25.6542 2.00000 7 -25.5612 2.00000 8 -25.5551 2.00000 9 -25.2211 2.00000 10 -25.1979 2.00000 11 -25.1058 2.00000 12 -25.0923 2.00000 13 -24.6745 2.00000 14 -24.6718 2.00000 15 -24.4312 2.00000 16 -24.4303 2.00000 17 -24.4226 2.00000 18 -24.4103 2.00000 19 -24.1968 2.00000 20 -24.1961 2.00000 21 -24.0785 2.00000 22 -24.0754 2.00000 23 -23.3087 2.00000 24 -23.2942 2.00000 25 -23.1644 2.00000 26 -23.1620 2.00000 27 -22.1659 2.00000 28 -22.1625 2.00000 29 -21.8653 2.00000 30 -21.8551 2.00000 31 -21.5564 2.00000 32 -21.5225 2.00000 33 -21.2707 2.00000 34 -21.2165 2.00000 35 -20.3688 2.00000 36 -20.3415 2.00000 37 -20.2978 2.00000 38 -20.2915 2.00000 39 -20.0751 2.00000 40 -20.0252 2.00000 41 -14.7639 2.00000 42 -14.7157 2.00000 43 -14.2076 2.00000 44 -14.1907 2.00000 45 -13.7458 2.00000 46 -13.7164 2.00000 47 -13.4028 2.00000 48 -13.3608 2.00000 49 -13.0810 2.00000 50 -13.0423 2.00000 51 -12.8081 2.00000 52 -12.7472 2.00000 53 -12.5459 2.00000 54 -12.5428 2.00000 55 -11.8577 2.00000 56 -11.7737 2.00000 57 -11.6828 2.00000 58 -11.6553 2.00000 59 -11.4457 2.00000 60 -11.3237 2.00000 61 -11.2991 2.00000 62 -11.1433 2.00000 63 -10.9771 2.00000 64 -10.8934 2.00000 65 -10.8122 2.00000 66 -10.8106 2.00000 67 -10.7588 2.00000 68 -10.6587 2.00000 69 -10.6048 2.00000 70 -10.4425 2.00000 71 -10.2446 2.00000 72 -10.2193 2.00000 73 -10.0817 2.00000 74 -10.0801 2.00000 75 -10.0351 2.00000 76 -9.9855 2.00000 77 -9.9737 2.00000 78 -9.9407 2.00000 79 -9.7233 2.00000 80 -9.6864 2.00000 81 -9.6852 2.00000 82 -9.6682 2.00000 83 -9.5413 2.00000 84 -9.5254 2.00000 85 -9.0719 2.00000 86 -9.0222 2.00000 87 -8.7505 2.00000 88 -8.7370 2.00000 89 -8.6154 2.00000 90 -8.5522 2.00000 91 -8.3951 2.00000 92 -8.3702 2.00000 93 -8.2885 2.00000 94 -8.2825 2.00000 95 -8.1696 2.00000 96 -8.1674 2.00000 97 -8.1033 2.00000 98 -8.0996 2.00000 99 -8.0556 2.00000 100 -8.0456 2.00000 101 -7.9813 2.00000 102 -7.9692 2.00000 103 -7.8808 2.00000 104 -7.8469 2.00000 105 -7.7705 2.00000 106 -7.7532 2.00000 107 -7.6645 2.00000 108 -7.6559 2.00000 109 -7.5907 2.00000 110 -7.5632 2.00000 111 -7.5546 2.00000 112 -7.4706 2.00000 113 -7.4533 2.00000 114 -7.4066 2.00000 115 -7.1725 2.00000 116 -7.0256 2.00000 117 -6.9785 2.00000 118 -6.7600 2.00000 119 -6.7342 2.00000 120 -6.7190 2.00000 121 -6.6753 2.00000 122 -6.6402 2.00000 123 -6.4675 2.00000 124 -6.3775 2.00000 125 -6.3493 2.00000 126 -6.2801 2.00000 127 -6.2611 2.00000 128 -6.2183 2.00000 129 -6.1760 2.00000 130 -6.1666 2.00000 131 -6.0754 2.00000 132 -6.0647 2.00000 133 -5.4235 2.00000 134 -5.3367 2.00000 135 -5.2933 2.00000 136 -5.1991 2.00000 137 -5.0175 2.00000 138 -4.9571 2.00000 139 -4.8453 2.00000 140 -4.8287 2.00000 141 -4.5346 2.00000 142 -4.4252 2.00000 143 -4.3916 2.00000 144 -4.3310 2.00000 145 -4.2524 2.00000 146 -4.2324 2.00000 147 -3.9491 2.00000 148 -3.9344 2.00000 149 -3.8288 2.00000 150 -3.7499 2.00000 151 -3.7180 2.00000 152 -3.7147 2.00000 153 -3.4947 2.00000 154 -3.4441 2.00000 155 -2.4495 2.00000 156 -2.4101 2.00000 157 -2.2423 2.00000 158 -2.1678 2.00000 159 -1.9600 2.00000 160 -1.9428 2.00000 161 -0.8877 0.00000 162 -0.7474 0.00000 163 0.2226 0.00000 164 0.3151 0.00000 165 0.9377 0.00000 166 1.0786 0.00000 167 1.5335 0.00000 168 1.6921 0.00000 169 2.0612 0.00000 170 2.0999 0.00000 171 2.1637 0.00000 172 2.3025 0.00000 173 2.4736 0.00000 174 2.5643 0.00000 175 2.6618 0.00000 176 2.6797 0.00000 177 2.8289 0.00000 178 2.9308 0.00000 179 3.0050 0.00000 180 3.1241 0.00000 181 3.1436 0.00000 182 3.1664 0.00000 183 3.2568 0.00000 184 3.2647 0.00000 185 3.3418 0.00000 186 3.4456 0.00000 187 3.5827 0.00000 188 3.6162 0.00000 189 3.7126 0.00000 190 3.7133 0.00000 191 3.9103 0.00000 192 3.9326 0.00000 193 4.1700 0.00000 194 4.1757 0.00000 195 4.3316 0.00000 196 4.4027 0.00000 197 4.5044 0.00000 198 4.5138 0.00000 199 4.6681 0.00000 200 4.6970 0.00000 201 4.8000 0.00000 202 4.8493 0.00000 203 4.8527 0.00000 204 4.9763 0.00000 205 4.9986 0.00000 206 5.0112 0.00000 207 5.0612 0.00000 208 5.1933 0.00000 209 5.2549 0.00000 210 5.3470 0.00000 211 5.4144 0.00000 212 5.4891 0.00000 213 5.5976 0.00000 214 5.6030 0.00000 215 5.6515 0.00000 216 5.6555 0.00000 217 5.6977 0.00000 218 5.7245 0.00000 219 5.7659 0.00000 220 5.8416 0.00000 221 5.8776 0.00000 222 5.8844 0.00000 223 5.9393 0.00000 224 6.0063 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.014 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.014 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289030 Edisp (eV): -5.31924 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78888.62708 79301.18005-85811.73024 -393.61684 386.84154 323.71510 Hartree 83673.81570 84012.66744-78052.38671 -201.55996 187.18704 187.95048 E(xc) -1470.73282 -1470.07254 -1473.71854 -0.94905 1.04329 0.86999 Local ************************159499.75662 558.50738 -534.32195 -484.58309 n-local -843.04496 -835.36538 -856.93849 -2.87980 0.88574 1.11675 augment 207.32788 208.67463 219.89877 2.35845 -2.56661 -1.65810 Kinetic 6071.52535 6077.19203 6264.97595 38.79741 -38.67388 -28.31384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73632 -6.50152 -5.86474 0.08888 -0.10724 -0.01369 ------------------------------------------------------------------------------------- Total 3.21169 0.73423 -3.26873 0.74647 0.28793 -0.91639 in kB 2.77234 0.63379 -2.82157 0.64435 0.24854 -0.79103 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.136E+01 0.145E+03 -.259E+01 -.876E+00 -.147E+03 -.598E+00 -.510E+00 0.147E+01 0.357E-04 -.165E-04 0.657E-03 0.322E+01 0.136E+01 0.145E+03 -.259E+01 -.876E+00 -.147E+03 -.598E+00 -.510E+00 0.147E+01 0.357E-04 -.165E-04 0.657E-03 -.391E+00 0.809E+00 -.280E+03 0.156E+00 -.142E+01 0.279E+03 0.244E+00 0.612E+00 0.108E+01 0.190E-03 -.247E-04 -.358E-03 -.391E+00 0.809E+00 -.280E+03 0.156E+00 -.142E+01 0.279E+03 0.244E+00 0.612E+00 0.108E+01 0.190E-03 -.247E-04 -.358E-03 -.902E+01 -.647E+01 -.290E+03 0.769E+01 0.800E+01 0.284E+03 0.130E+01 -.153E+01 0.589E+01 -.420E-03 0.349E-03 -.167E-02 0.542E+01 0.260E+01 0.993E+03 -.660E+01 -.550E+01 -.999E+03 0.113E+01 0.295E+01 0.619E+01 0.303E-02 -.944E-03 0.463E-02 -.902E+01 -.647E+01 -.290E+03 0.769E+01 0.800E+01 0.284E+03 0.130E+01 -.153E+01 0.589E+01 -.420E-03 0.349E-03 -.167E-02 0.542E+01 0.260E+01 0.993E+03 -.660E+01 -.550E+01 -.999E+03 0.113E+01 0.295E+01 0.619E+01 0.303E-02 -.944E-03 0.463E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.991E+01 0.267E-03 0.372E-03 -.203E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.188E+02 0.507E-02 -.347E-02 0.521E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.991E+01 0.267E-03 0.372E-03 -.203E-02 0.212E+03 -.144E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.188E+02 0.507E-02 -.347E-02 0.521E-02 -.138E+02 -.881E+02 -.862E+03 0.155E+02 0.989E+02 0.893E+03 -.170E+01 -.107E+02 -.305E+02 -.443E-03 0.991E-03 -.208E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.277E+03 -.129E+04 -.302E+01 0.423E+02 0.330E+02 -.116E-02 0.153E-02 0.313E-02 -.138E+02 -.881E+02 -.862E+03 0.155E+02 0.989E+02 0.893E+03 -.170E+01 -.107E+02 -.305E+02 -.443E-03 0.991E-03 -.208E-02 -.147E+02 0.234E+03 0.125E+04 0.177E+02 -.277E+03 -.129E+04 -.302E+01 0.423E+02 0.330E+02 -.116E-02 0.153E-02 0.313E-02 0.539E+01 -.204E+03 0.314E+02 -.730E+01 0.245E+03 -.619E+02 0.193E+01 -.410E+02 0.305E+02 -.300E-03 -.254E-03 -.183E-02 0.612E+02 0.984E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 0.542E-03 0.835E-03 0.182E-02 0.539E+01 -.204E+03 0.314E+02 -.730E+01 0.245E+03 -.619E+02 0.193E+01 -.410E+02 0.305E+02 -.300E-03 -.254E-03 -.183E-02 0.612E+02 0.984E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 0.542E-03 0.835E-03 0.182E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.224E+03 0.342E+02 0.265E+02 0.833E+01 -.370E-03 -.204E-03 -.137E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.712E+01 0.800E-04 0.151E-03 0.340E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.224E+03 0.342E+02 0.265E+02 0.833E+01 -.370E-03 -.204E-03 -.137E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.712E+01 0.800E-04 0.151E-03 0.340E-02 -.688E+01 -.165E+02 0.198E+03 -.752E+01 0.106E+02 -.233E+03 0.144E+02 0.589E+01 0.352E+02 -.543E-03 -.205E-03 -.413E-04 0.173E+02 0.303E+02 0.597E+03 -.834E+01 -.417E+02 -.571E+03 -.896E+01 0.114E+02 -.264E+02 -.173E-02 0.225E-02 0.338E-02 -.688E+01 -.165E+02 0.198E+03 -.752E+01 0.106E+02 -.233E+03 0.144E+02 0.589E+01 0.352E+02 -.543E-03 -.205E-03 -.413E-04 0.173E+02 0.303E+02 0.597E+03 -.834E+01 -.417E+02 -.571E+03 -.896E+01 0.114E+02 -.264E+02 -.173E-02 0.225E-02 0.338E-02 -.361E+02 0.399E+02 0.935E+02 0.717E+02 -.500E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 -.528E-03 0.388E-02 -.415E-03 0.452E+02 -.550E+02 0.735E+03 -.682E+02 0.625E+02 -.724E+03 0.231E+02 -.745E+01 -.114E+02 -.159E-02 -.159E-02 0.375E-02 -.361E+02 0.399E+02 0.935E+02 0.717E+02 -.500E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 -.528E-03 0.388E-02 -.415E-03 0.452E+02 -.550E+02 0.735E+03 -.682E+02 0.625E+02 -.724E+03 0.231E+02 -.745E+01 -.114E+02 -.159E-02 -.159E-02 0.375E-02 0.548E+02 -.291E+02 0.172E+03 -.757E+02 0.386E+02 -.142E+03 0.209E+02 -.956E+01 -.307E+02 -.199E-02 -.246E-02 0.109E-02 -.576E+02 -.966E+01 0.518E+03 0.438E+02 -.343E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.105E-02 -.664E-03 0.218E-02 0.548E+02 -.291E+02 0.172E+03 -.757E+02 0.386E+02 -.142E+03 0.209E+02 -.956E+01 -.307E+02 -.199E-02 -.246E-02 0.109E-02 -.576E+02 -.966E+01 0.518E+03 0.438E+02 -.343E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.105E-02 -.664E-03 0.218E-02 0.239E+01 -.714E+01 -.758E+03 -.202E+02 0.891E+01 0.786E+03 0.178E+02 -.174E+01 -.281E+02 0.248E-02 -.322E-03 -.129E-02 0.331E+02 0.692E+01 -.109E+04 -.538E+02 0.944E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 0.841E-03 0.197E-02 -.329E-03 0.239E+01 -.714E+01 -.758E+03 -.202E+02 0.891E+01 0.786E+03 0.178E+02 -.174E+01 -.281E+02 0.248E-02 -.322E-03 -.129E-02 0.331E+02 0.692E+01 -.109E+04 -.538E+02 0.944E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 0.841E-03 0.197E-02 -.329E-03 0.243E+01 0.357E+00 -.785E+03 0.143E+02 0.237E+01 0.812E+03 -.167E+02 -.271E+01 -.267E+02 0.237E-03 0.454E-03 -.161E-03 -.334E+02 0.972E+01 -.108E+04 0.555E+02 0.773E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 0.231E-02 -.178E-02 -.382E-03 0.243E+01 0.357E+00 -.785E+03 0.143E+02 0.237E+01 0.812E+03 -.167E+02 -.271E+01 -.267E+02 0.237E-03 0.454E-03 -.161E-03 -.334E+02 0.972E+01 -.108E+04 0.555E+02 0.773E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 0.231E-02 -.178E-02 -.382E-03 -.327E+02 -.298E+02 -.110E+04 0.597E+02 0.329E+02 0.107E+04 -.270E+02 -.306E+01 0.323E+02 0.466E-02 -.462E-02 0.149E-02 0.567E+01 -.854E+01 -.395E+03 -.440E+01 0.239E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 0.238E-02 -.102E-02 -.153E-02 -.327E+02 -.298E+02 -.110E+04 0.597E+02 0.329E+02 0.107E+04 -.270E+02 -.306E+01 0.323E+02 0.466E-02 -.462E-02 0.149E-02 0.567E+01 -.854E+01 -.395E+03 -.440E+01 0.239E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 0.238E-02 -.102E-02 -.153E-02 0.105E+02 -.530E+02 -.243E+02 -.123E+02 0.593E+02 0.294E+02 0.184E+01 -.635E+01 -.507E+01 0.601E-04 -.121E-03 -.224E-03 0.177E+01 0.120E+02 0.173E+03 -.605E-01 -.148E+02 -.177E+03 -.173E+01 0.284E+01 0.444E+01 -.785E-04 0.451E-03 0.128E-02 0.105E+02 -.530E+02 -.243E+02 -.123E+02 0.593E+02 0.294E+02 0.184E+01 -.635E+01 -.507E+01 0.601E-04 -.121E-03 -.224E-03 0.177E+01 0.120E+02 0.173E+03 -.605E-01 -.148E+02 -.177E+03 -.173E+01 0.284E+01 0.444E+01 -.785E-04 0.451E-03 0.128E-02 -.494E+02 0.307E+02 -.481E+01 0.555E+02 -.352E+02 0.818E+01 -.614E+01 0.443E+01 -.334E+01 -.182E-04 0.451E-04 -.903E-04 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.536E+01 -.505E+01 0.225E+01 0.166E-03 0.120E-03 0.671E-03 -.494E+02 0.307E+02 -.481E+01 0.555E+02 -.352E+02 0.818E+01 -.614E+01 0.443E+01 -.334E+01 -.182E-04 0.451E-04 -.903E-04 0.409E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.536E+01 -.505E+01 0.225E+01 0.166E-03 0.120E-03 0.671E-03 0.564E+02 0.505E+02 0.583E+02 -.624E+02 -.555E+02 -.613E+02 0.601E+01 0.497E+01 0.300E+01 -.132E-03 0.506E-04 -.100E-03 -.350E+02 -.239E+02 0.114E+03 0.411E+02 0.278E+02 -.113E+03 -.610E+01 -.384E+01 -.318E+00 0.211E-03 0.101E-03 0.615E-03 0.564E+02 0.505E+02 0.583E+02 -.624E+02 -.555E+02 -.613E+02 0.601E+01 0.497E+01 0.300E+01 -.132E-03 0.506E-04 -.100E-03 -.350E+02 -.239E+02 0.114E+03 0.411E+02 0.278E+02 -.113E+03 -.610E+01 -.384E+01 -.318E+00 0.211E-03 0.101E-03 0.615E-03 0.257E+02 -.587E+02 0.220E+02 -.286E+02 0.661E+02 -.226E+02 0.290E+01 -.736E+01 0.561E+00 -.247E-04 0.867E-04 -.926E-04 -.927E+01 0.228E+02 0.190E+03 0.992E+01 -.283E+02 -.195E+03 -.629E+00 0.552E+01 0.472E+01 0.493E-04 -.375E-03 0.431E-03 0.257E+02 -.587E+02 0.220E+02 -.286E+02 0.661E+02 -.226E+02 0.290E+01 -.736E+01 0.561E+00 -.247E-04 0.867E-04 -.926E-04 -.927E+01 0.228E+02 0.190E+03 0.992E+01 -.283E+02 -.195E+03 -.629E+00 0.552E+01 0.472E+01 0.493E-04 -.375E-03 0.431E-03 -.686E+02 -.185E+02 0.729E+02 0.759E+02 0.198E+02 -.759E+02 -.731E+01 -.130E+01 0.299E+01 0.120E-03 -.782E-04 0.216E-03 0.557E+00 -.259E+01 0.161E+03 -.387E+01 0.313E+01 -.166E+03 0.333E+01 -.540E+00 0.467E+01 -.416E-03 -.249E-04 0.112E-03 -.686E+02 -.185E+02 0.729E+02 0.759E+02 0.198E+02 -.759E+02 -.731E+01 -.130E+01 0.299E+01 0.120E-03 -.782E-04 0.216E-03 0.557E+00 -.259E+01 0.161E+03 -.387E+01 0.313E+01 -.166E+03 0.333E+01 -.540E+00 0.467E+01 -.416E-03 -.249E-04 0.112E-03 0.296E+02 0.265E+02 0.822E+02 -.317E+02 -.303E+02 -.860E+02 0.215E+01 0.382E+01 0.382E+01 0.980E-04 -.146E-03 0.329E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.163E+01 0.129E-03 -.878E-05 0.495E-03 0.296E+02 0.265E+02 0.822E+02 -.317E+02 -.303E+02 -.860E+02 0.215E+01 0.382E+01 0.382E+01 0.980E-04 -.146E-03 0.329E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.377E+02 -.116E+03 -.683E+01 -.393E+01 0.163E+01 0.129E-03 -.878E-05 0.495E-03 0.263E+01 -.206E+02 -.407E+02 -.378E+01 0.249E+02 0.350E+02 0.116E+01 -.422E+01 0.565E+01 0.376E-04 -.701E-04 -.371E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.332E+00 0.718E+01 0.250E+01 -.391E-04 0.109E-03 -.226E-03 0.263E+01 -.206E+02 -.407E+02 -.378E+01 0.249E+02 0.350E+02 0.116E+01 -.422E+01 0.565E+01 0.376E-04 -.701E-04 -.371E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.332E+00 0.718E+01 0.250E+01 -.391E-04 0.109E-03 -.226E-03 -.493E+02 0.137E+02 -.104E+03 0.555E+02 -.177E+02 0.103E+03 -.621E+01 0.398E+01 0.140E+01 -.314E-04 -.102E-03 -.241E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.633E+01 -.246E+01 0.314E+01 -.139E-03 0.148E-03 -.206E-03 -.493E+02 0.137E+02 -.104E+03 0.555E+02 -.177E+02 0.103E+03 -.621E+01 0.398E+01 0.140E+01 -.314E-04 -.102E-03 -.241E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.633E+01 -.246E+01 0.314E+01 -.139E-03 0.148E-03 -.206E-03 0.476E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.601E+01 0.403E+01 0.153E+01 -.244E-04 0.104E-03 -.290E-03 0.524E+02 -.176E+02 -.147E+03 -.589E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.317E+01 -.983E-04 -.484E-04 -.229E-03 0.476E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.601E+01 0.403E+01 0.153E+01 -.244E-04 0.104E-03 -.290E-03 0.524E+02 -.176E+02 -.147E+03 -.589E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.317E+01 -.983E-04 -.484E-04 -.229E-03 -.307E+01 -.140E+02 -.479E+02 0.418E+01 0.178E+02 0.426E+02 -.113E+01 -.381E+01 0.525E+01 -.631E-04 0.319E-04 -.325E-03 -.132E+02 0.658E+02 -.153E+03 0.133E+02 -.732E+02 0.151E+03 -.897E-01 0.745E+01 0.208E+01 0.351E-04 0.330E-04 -.117E-03 -.307E+01 -.140E+02 -.479E+02 0.418E+01 0.178E+02 0.426E+02 -.113E+01 -.381E+01 0.525E+01 -.631E-04 0.319E-04 -.325E-03 -.132E+02 0.658E+02 -.153E+03 0.133E+02 -.732E+02 0.151E+03 -.897E-01 0.745E+01 0.208E+01 0.351E-04 0.330E-04 -.117E-03 0.573E+02 -.577E+02 -.208E+03 -.631E+02 0.635E+02 0.210E+03 0.583E+01 -.578E+01 -.190E+01 -.345E-04 0.190E-03 0.444E-06 0.387E+02 0.108E+02 -.335E+01 -.454E+02 -.123E+02 -.723E+00 0.664E+01 0.158E+01 0.405E+01 0.392E-04 -.772E-04 -.412E-03 0.573E+02 -.577E+02 -.208E+03 -.631E+02 0.635E+02 0.210E+03 0.583E+01 -.578E+01 -.190E+01 -.345E-04 0.190E-03 0.444E-06 0.387E+02 0.108E+02 -.335E+01 -.454E+02 -.123E+02 -.723E+00 0.664E+01 0.158E+01 0.405E+01 0.392E-04 -.772E-04 -.412E-03 -.560E+01 0.531E+02 -.247E+03 0.614E+01 -.588E+02 0.253E+03 -.560E+00 0.573E+01 -.619E+01 -.140E-03 0.239E-03 -.281E-03 -.332E+02 0.223E+02 -.603E+01 0.395E+02 -.250E+02 0.213E+01 -.632E+01 0.271E+01 0.387E+01 0.102E-03 -.131E-05 -.383E-03 -.560E+01 0.531E+02 -.247E+03 0.614E+01 -.588E+02 0.253E+03 -.560E+00 0.573E+01 -.619E+01 -.140E-03 0.239E-03 -.281E-03 -.332E+02 0.223E+02 -.603E+01 0.395E+02 -.250E+02 0.213E+01 -.632E+01 0.271E+01 0.387E+01 0.102E-03 -.131E-05 -.383E-03 ----------------------------------------------------------------------------------------------- 0.577E+00 0.355E+02 0.150E+03 -.121E-12 -.767E-12 0.904E-12 -.615E+00 -.355E+02 -.150E+03 0.236E-01 -.827E-02 0.356E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20285 -0.13215 15.14026 0.028722 -0.012540 -0.011295 3.40238 4.81814 15.14026 0.028722 -0.012540 -0.011295 6.93325 9.13956 21.22288 0.005455 -0.005067 -0.005412 3.32802 4.18927 21.22288 0.005455 -0.005067 -0.005412 3.23769 8.19428 19.00992 -0.022818 0.004720 -0.034695 3.84293 1.51116 12.62890 -0.039956 0.046402 0.102862 6.84293 3.24398 19.00992 -0.022818 0.004720 -0.034695 0.23770 6.46145 12.62890 -0.039956 0.046402 0.102862 0.87581 2.45329 18.78848 -0.005176 0.015186 0.006623 6.34918 7.39814 12.30786 0.027052 -0.024711 0.000325 4.48105 7.40359 18.78848 -0.005176 0.015186 0.006623 2.74394 2.44785 12.30786 0.027052 -0.024711 0.000325 3.31635 8.73710 20.48309 0.007226 0.000132 -0.001704 3.92798 0.35344 11.77561 0.007183 -0.038393 -0.032963 6.92158 3.78680 20.48309 0.007226 0.000132 -0.001704 0.32275 5.30374 11.77561 0.007183 -0.038393 -0.032963 3.11157 9.34507 18.14402 0.016488 -0.015572 0.021048 3.59576 0.99364 14.10203 0.010002 0.009930 -0.052751 6.71680 4.39477 18.14402 0.016488 -0.015572 0.021048 -0.00947 5.94393 14.10203 0.010002 0.009930 -0.052751 2.07234 7.28017 18.94581 -0.000088 0.002135 0.004440 5.14370 2.27888 12.70744 0.007813 0.000393 -0.016183 5.67757 2.32987 18.94581 -0.000088 0.002135 0.004440 1.53846 7.22918 12.70744 0.007813 0.000393 -0.016183 1.13898 0.61602 16.57263 -0.016379 0.025828 0.002117 5.44645 8.78510 14.21102 -0.007816 -0.003545 -0.033068 4.74421 5.56632 16.57263 -0.016379 0.025828 0.002117 1.84121 3.83481 14.21102 -0.007816 -0.003545 -0.033068 1.86508 5.14201 16.64082 0.011228 0.030629 0.011107 4.91322 4.60382 13.88235 -0.017448 0.007218 0.011618 5.47032 0.19171 16.64082 0.011228 0.030629 0.011107 1.30799 9.55412 13.88235 -0.017448 0.007218 0.011618 0.54460 7.71554 15.88390 -0.024742 -0.013268 0.005903 6.72120 1.88369 14.65160 0.026664 0.017775 -0.012183 4.14984 2.76525 15.88390 -0.024742 -0.013268 0.005903 3.11596 6.83399 14.65160 0.026664 0.017775 -0.012183 1.25776 0.58753 20.65588 0.002874 0.019625 -0.044778 1.23702 7.87997 21.99176 -0.037495 -0.014475 0.014129 4.86299 5.53783 20.65588 0.002874 0.019625 -0.044778 4.84225 2.92967 21.99176 -0.037495 -0.014475 0.014129 1.75487 5.50431 20.76227 0.021476 0.007050 0.030861 1.82888 2.91813 21.98152 0.014605 -0.041612 0.002390 5.36011 0.55401 20.76227 0.021476 0.007050 0.030861 5.43411 7.86842 21.98152 0.014605 -0.041612 0.002390 3.41598 5.12742 23.14866 -0.015167 0.005829 0.008434 3.29655 3.38637 19.39142 -0.012295 -0.005435 -0.013704 7.02122 0.17713 23.14866 -0.015167 0.005829 0.008434 6.90178 8.33667 19.39142 -0.012295 -0.005435 -0.013704 0.93646 1.34848 17.18185 0.004255 -0.012613 -0.011566 5.77932 8.24945 13.37461 -0.007902 0.017610 0.023804 4.54169 6.29877 17.18185 0.004255 -0.012613 -0.011566 2.17409 3.29916 13.37461 -0.007902 0.017610 0.023804 1.86044 0.10527 16.98724 0.016916 -0.011759 0.009426 4.76124 9.43895 13.91174 0.024059 -0.021890 0.006626 5.46567 5.05556 16.98724 0.016916 -0.011759 0.009426 1.15601 4.48866 13.91174 0.024059 -0.021890 0.006626 1.15210 4.57690 16.28880 -0.018844 -0.016757 -0.010981 5.76638 5.12697 13.91916 0.007890 0.010756 0.003743 4.75734 9.52719 16.28880 -0.018844 -0.016757 -0.010981 2.16114 0.17667 13.91916 0.007890 0.010756 0.003743 1.48858 6.05215 16.55997 0.006754 -0.016041 0.004309 5.01385 3.83884 13.24356 0.000851 -0.001659 -0.006874 5.09381 1.10185 16.55997 0.006754 -0.016041 0.004309 1.40862 8.78914 13.24356 0.000851 -0.001659 -0.006874 1.44449 7.87022 15.51265 0.015681 0.004547 -0.008504 6.12074 1.99308 13.80741 -0.004872 -0.008309 0.009734 5.04973 2.91993 15.51265 0.015681 0.004547 -0.008504 2.51551 6.94337 13.80741 -0.004872 -0.008309 0.009734 0.18896 7.03087 15.18054 0.015424 0.006610 0.006860 0.34315 2.36450 14.44206 -0.013732 -0.012661 0.015474 3.79420 2.08058 15.18054 0.015424 0.006610 0.006860 3.94839 7.31479 14.44206 -0.013732 -0.012661 0.015474 1.10245 1.17944 19.85482 0.001744 -0.014932 0.043960 1.20191 6.94528 21.65268 -0.001880 0.006359 0.001451 4.70769 6.12973 19.85482 0.001744 -0.014932 0.043960 4.80715 1.99498 21.65268 -0.001880 0.006359 0.001451 2.07904 0.05945 20.45817 -0.001899 -0.003407 0.005788 2.07905 8.19752 21.56025 0.019545 0.009189 -0.013984 5.68428 5.00975 20.45817 -0.001899 -0.003407 0.005788 5.68429 3.24723 21.56025 0.019545 0.009189 -0.013984 0.94662 4.95934 20.54549 -0.040107 -0.018048 -0.014382 0.98057 3.21604 21.55823 -0.012631 0.004535 -0.008848 4.55186 0.00904 20.54549 -0.040107 -0.018048 -0.014382 4.58580 8.16633 21.55823 -0.012631 0.004535 -0.008848 1.92085 6.09923 19.94998 0.001961 0.017721 -0.027293 1.83628 1.96662 21.70064 -0.006053 0.032791 0.003502 5.52609 1.14894 19.94998 0.001961 0.017721 -0.027293 5.44151 6.91692 21.70064 -0.006053 0.032791 0.003502 2.73337 5.77771 23.38940 0.004665 0.003923 -0.017199 2.47592 3.18161 18.88398 0.010084 0.003271 0.013193 6.33860 0.82742 23.38940 0.004665 0.003923 -0.017199 6.08116 8.13191 18.88398 0.010084 0.003271 0.013193 -0.14847 -0.46994 23.87357 -0.011767 0.000139 0.006822 0.47794 7.99256 18.90357 0.002451 0.002390 0.001814 3.45677 4.48036 23.87357 -0.011767 0.000139 0.006822 4.08317 3.04227 18.90357 0.002451 0.002390 0.001814 ----------------------------------------------------------------------------------- total drift: -0.015166 0.003871 -0.010767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7907733214 eV energy without entropy= -504.7907733213 energy(sigma->0) = -504.79077332 d Force = 0.2879711E-03[ 0.233E-04, 0.553E-03] d Energy = 0.2793812E-03 0.859E-05 d Force = 0.1138020E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1138020E+02 0.410E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4299765E-04 (-0.9945957E-02) number of electron 320.0000003 magnetization augmentation part 24.2898417 magnetization free energy = -0.499471487162E+03 energy without entropy= -0.499471487161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1905159E-03 (-0.2139249E-03) number of electron 320.0000003 magnetization augmentation part 24.2899493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 0.9711 free energy = -0.499471677677E+03 energy without entropy= -0.499471677677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1417270E-04 (-0.4829237E-05) number of electron 320.0000003 magnetization augmentation part 24.2899236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 0.9736 1.8979 free energy = -0.499471663505E+03 energy without entropy= -0.499471663505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1268363E-05 (-0.4524251E-05) number of electron 320.0000003 magnetization augmentation part 24.2899236 magnetization free energy = -0.499471662236E+03 energy without entropy= -0.499471662236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6363 2 -41.6363 3 -44.6133 4 -44.6133 5-100.0767 6 -96.0396 7-100.0767 8 -96.0396 9 -79.8458 10 -75.7060 11 -79.8458 12 -75.7060 13 -80.1795 14 -75.3163 15 -80.1795 16 -75.3163 17 -79.4069 18 -76.1684 19 -79.4069 20 -76.1684 21 -79.7561 22 -75.9456 23 -79.7561 24 -75.9456 25 -78.5453 26 -77.0837 27 -78.5453 28 -77.0837 29 -78.4416 30 -76.6391 31 -78.4416 32 -76.6391 33 -77.5448 34 -77.2985 35 -77.5448 36 -77.2985 37 -80.7486 38 -80.7367 39 -80.7486 40 -80.7367 41 -80.7153 42 -80.5676 43 -80.7153 44 -80.5676 45 -81.6544 46 -79.8959 47 -81.6544 48 -79.8959 49 -42.4805 50 -39.3557 51 -42.4805 52 -39.3557 53 -42.3224 54 -40.5086 55 -42.3224 56 -40.5086 57 -42.3124 58 -39.8358 59 -42.3124 60 -39.8358 61 -41.9106 62 -39.7612 63 -41.9106 64 -39.7612 65 -41.3734 66 -39.7077 67 -41.3734 68 -39.7077 69 -40.0076 70 -41.0213 71 -40.0076 72 -41.0213 73 -43.7355 74 -44.1794 75 -43.7355 76 -44.1794 77 -44.1168 78 -44.1295 79 -44.1168 80 -44.1295 81 -44.0549 82 -44.0911 83 -44.0549 84 -44.0911 85 -43.4675 86 -44.0409 87 -43.4675 88 -44.0409 89 -45.5019 90 -43.2857 91 -45.5019 92 -43.2857 93 -45.4793 94 -43.2384 95 -45.4793 96 -43.2384 E-fermi : -1.7183 XC(G=0): -4.2376 alpha+bet : -3.1374 Fermi energy: -1.7183313047 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5224 2.00000 2 -28.5043 2.00000 3 -26.3571 2.00000 4 -26.3478 2.00000 5 -25.7239 2.00000 6 -25.6290 2.00000 7 -25.5209 2.00000 8 -25.4411 2.00000 9 -25.4225 2.00000 10 -25.1925 2.00000 11 -25.0688 2.00000 12 -25.0216 2.00000 13 -24.6161 2.00000 14 -24.6089 2.00000 15 -24.4414 2.00000 16 -24.4195 2.00000 17 -24.3834 2.00000 18 -24.3646 2.00000 19 -24.3211 2.00000 20 -24.3071 2.00000 21 -24.1445 2.00000 22 -24.0426 2.00000 23 -23.3144 2.00000 24 -23.2889 2.00000 25 -23.1671 2.00000 26 -23.1639 2.00000 27 -22.1677 2.00000 28 -22.1666 2.00000 29 -21.8324 2.00000 30 -21.8255 2.00000 31 -21.6122 2.00000 32 -21.5290 2.00000 33 -21.3014 2.00000 34 -21.1913 2.00000 35 -20.3862 2.00000 36 -20.3300 2.00000 37 -20.2953 2.00000 38 -20.2631 2.00000 39 -20.0983 2.00000 40 -20.0192 2.00000 41 -14.8385 2.00000 42 -14.4444 2.00000 43 -14.2105 2.00000 44 -14.1871 2.00000 45 -13.8602 2.00000 46 -13.7325 2.00000 47 -13.4656 2.00000 48 -13.1376 2.00000 49 -12.9599 2.00000 50 -12.8329 2.00000 51 -12.8264 2.00000 52 -12.8111 2.00000 53 -12.6013 2.00000 54 -12.5719 2.00000 55 -12.0589 2.00000 56 -11.8541 2.00000 57 -11.7728 2.00000 58 -11.6341 2.00000 59 -11.5796 2.00000 60 -11.3351 2.00000 61 -11.3085 2.00000 62 -11.2215 2.00000 63 -11.0393 2.00000 64 -10.8731 2.00000 65 -10.8213 2.00000 66 -10.7178 2.00000 67 -10.7060 2.00000 68 -10.7000 2.00000 69 -10.5854 2.00000 70 -10.4790 2.00000 71 -10.4008 2.00000 72 -10.2414 2.00000 73 -10.1693 2.00000 74 -10.0520 2.00000 75 -10.0323 2.00000 76 -10.0217 2.00000 77 -9.9742 2.00000 78 -9.7645 2.00000 79 -9.7571 2.00000 80 -9.7473 2.00000 81 -9.7292 2.00000 82 -9.6101 2.00000 83 -9.6044 2.00000 84 -9.4807 2.00000 85 -9.1698 2.00000 86 -8.8769 2.00000 87 -8.7227 2.00000 88 -8.6844 2.00000 89 -8.5083 2.00000 90 -8.4851 2.00000 91 -8.4776 2.00000 92 -8.3607 2.00000 93 -8.3545 2.00000 94 -8.3168 2.00000 95 -8.2121 2.00000 96 -8.1657 2.00000 97 -8.0930 2.00000 98 -8.0893 2.00000 99 -7.9717 2.00000 100 -7.9659 2.00000 101 -7.9050 2.00000 102 -7.9043 2.00000 103 -7.8899 2.00000 104 -7.8406 2.00000 105 -7.8176 2.00000 106 -7.8162 2.00000 107 -7.7490 2.00000 108 -7.7371 2.00000 109 -7.7199 2.00000 110 -7.5236 2.00000 111 -7.5153 2.00000 112 -7.4798 2.00000 113 -7.4547 2.00000 114 -7.3149 2.00000 115 -7.1415 2.00000 116 -6.9359 2.00000 117 -6.7983 2.00000 118 -6.7817 2.00000 119 -6.7677 2.00000 120 -6.7177 2.00000 121 -6.7074 2.00000 122 -6.6752 2.00000 123 -6.4915 2.00000 124 -6.4881 2.00000 125 -6.3340 2.00000 126 -6.3221 2.00000 127 -6.2306 2.00000 128 -6.2257 2.00000 129 -6.1771 2.00000 130 -6.0495 2.00000 131 -6.0351 2.00000 132 -5.9737 2.00000 133 -5.3800 2.00000 134 -5.3295 2.00000 135 -5.3200 2.00000 136 -5.2141 2.00000 137 -5.0398 2.00000 138 -4.9779 2.00000 139 -4.8541 2.00000 140 -4.7626 2.00000 141 -4.5107 2.00000 142 -4.4823 2.00000 143 -4.4291 2.00000 144 -4.2833 2.00000 145 -4.2670 2.00000 146 -4.1549 2.00000 147 -3.9372 2.00000 148 -3.9096 2.00000 149 -3.8103 2.00000 150 -3.8054 2.00000 151 -3.7056 2.00000 152 -3.6835 2.00000 153 -3.5560 2.00000 154 -3.4226 2.00000 155 -2.4697 2.00000 156 -2.4080 2.00000 157 -2.2631 2.00000 158 -2.1587 2.00000 159 -1.9581 2.00000 160 -1.9321 2.00000 161 -1.5065 0.00000 162 -0.2862 0.00000 163 -0.0006 0.00000 164 0.3633 0.00000 165 1.0291 0.00000 166 1.2524 0.00000 167 1.5169 0.00000 168 1.8404 0.00000 169 1.9624 0.00000 170 1.9805 0.00000 171 1.9943 0.00000 172 2.2480 0.00000 173 2.4608 0.00000 174 2.5031 0.00000 175 2.6932 0.00000 176 2.7658 0.00000 177 2.8664 0.00000 178 2.9526 0.00000 179 2.9857 0.00000 180 3.0164 0.00000 181 3.0219 0.00000 182 3.1726 0.00000 183 3.2057 0.00000 184 3.2930 0.00000 185 3.3901 0.00000 186 3.4768 0.00000 187 3.5475 0.00000 188 3.7385 0.00000 189 3.7526 0.00000 190 3.7974 0.00000 191 3.8096 0.00000 192 3.9426 0.00000 193 4.1231 0.00000 194 4.1303 0.00000 195 4.1517 0.00000 196 4.2090 0.00000 197 4.2765 0.00000 198 4.4594 0.00000 199 4.5141 0.00000 200 4.6063 0.00000 201 4.7177 0.00000 202 4.9715 0.00000 203 4.9787 0.00000 204 5.0418 0.00000 205 5.1647 0.00000 206 5.2371 0.00000 207 5.2775 0.00000 208 5.2927 0.00000 209 5.3232 0.00000 210 5.3576 0.00000 211 5.4698 0.00000 212 5.5026 0.00000 213 5.5543 0.00000 214 5.5823 0.00000 215 5.6435 0.00000 216 5.6471 0.00000 217 5.7487 0.00000 218 5.7893 0.00000 219 5.8114 0.00000 220 5.8643 0.00000 221 5.8882 0.00000 222 5.9587 0.00000 223 5.9700 0.00000 224 6.0654 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5158 2.00000 2 -28.5067 2.00000 3 -26.3544 2.00000 4 -26.3497 2.00000 5 -25.7053 2.00000 6 -25.6598 2.00000 7 -25.4981 2.00000 8 -25.4598 2.00000 9 -25.3757 2.00000 10 -25.2612 2.00000 11 -25.0616 2.00000 12 -25.0389 2.00000 13 -24.6713 2.00000 14 -24.6592 2.00000 15 -24.4352 2.00000 16 -24.4282 2.00000 17 -24.4241 2.00000 18 -24.4141 2.00000 19 -24.2111 2.00000 20 -24.1800 2.00000 21 -24.1217 2.00000 22 -24.0454 2.00000 23 -23.3095 2.00000 24 -23.2966 2.00000 25 -23.1660 2.00000 26 -23.1645 2.00000 27 -22.1644 2.00000 28 -22.1635 2.00000 29 -21.8602 2.00000 30 -21.8596 2.00000 31 -21.5680 2.00000 32 -21.5258 2.00000 33 -21.2657 2.00000 34 -21.2137 2.00000 35 -20.3667 2.00000 36 -20.3341 2.00000 37 -20.3020 2.00000 38 -20.2902 2.00000 39 -20.0722 2.00000 40 -20.0330 2.00000 41 -14.8106 2.00000 42 -14.6344 2.00000 43 -14.2049 2.00000 44 -14.1927 2.00000 45 -13.8640 2.00000 46 -13.7850 2.00000 47 -13.3253 2.00000 48 -13.2618 2.00000 49 -13.0817 2.00000 50 -13.0257 2.00000 51 -12.7807 2.00000 52 -12.7545 2.00000 53 -12.5707 2.00000 54 -12.5072 2.00000 55 -11.9750 2.00000 56 -11.9263 2.00000 57 -11.5995 2.00000 58 -11.5236 2.00000 59 -11.4881 2.00000 60 -11.2822 2.00000 61 -11.2575 2.00000 62 -11.2337 2.00000 63 -10.9853 2.00000 64 -10.8830 2.00000 65 -10.8226 2.00000 66 -10.7799 2.00000 67 -10.7410 2.00000 68 -10.6406 2.00000 69 -10.5741 2.00000 70 -10.4877 2.00000 71 -10.2924 2.00000 72 -10.2213 2.00000 73 -10.1070 2.00000 74 -10.0776 2.00000 75 -10.0393 2.00000 76 -9.9936 2.00000 77 -9.9694 2.00000 78 -9.9640 2.00000 79 -9.7597 2.00000 80 -9.7466 2.00000 81 -9.6915 2.00000 82 -9.5858 2.00000 83 -9.5502 2.00000 84 -9.4515 2.00000 85 -9.1234 2.00000 86 -8.8821 2.00000 87 -8.8089 2.00000 88 -8.7075 2.00000 89 -8.5717 2.00000 90 -8.5436 2.00000 91 -8.3937 2.00000 92 -8.3645 2.00000 93 -8.3160 2.00000 94 -8.2837 2.00000 95 -8.2073 2.00000 96 -8.1314 2.00000 97 -8.1012 2.00000 98 -8.0935 2.00000 99 -8.0546 2.00000 100 -8.0288 2.00000 101 -8.0100 2.00000 102 -7.9718 2.00000 103 -7.9322 2.00000 104 -7.8275 2.00000 105 -7.8105 2.00000 106 -7.7565 2.00000 107 -7.7457 2.00000 108 -7.7024 2.00000 109 -7.6527 2.00000 110 -7.5395 2.00000 111 -7.4995 2.00000 112 -7.4947 2.00000 113 -7.4552 2.00000 114 -7.4483 2.00000 115 -7.0727 2.00000 116 -7.0257 2.00000 117 -6.8266 2.00000 118 -6.8177 2.00000 119 -6.7334 2.00000 120 -6.7137 2.00000 121 -6.6869 2.00000 122 -6.6392 2.00000 123 -6.4212 2.00000 124 -6.4042 2.00000 125 -6.3422 2.00000 126 -6.3287 2.00000 127 -6.2841 2.00000 128 -6.2003 2.00000 129 -6.1761 2.00000 130 -6.1583 2.00000 131 -6.0875 2.00000 132 -6.0635 2.00000 133 -5.3952 2.00000 134 -5.3645 2.00000 135 -5.3069 2.00000 136 -5.2239 2.00000 137 -5.0143 2.00000 138 -4.9785 2.00000 139 -4.8359 2.00000 140 -4.7968 2.00000 141 -4.5027 2.00000 142 -4.4997 2.00000 143 -4.3683 2.00000 144 -4.3119 2.00000 145 -4.2730 2.00000 146 -4.2298 2.00000 147 -3.9478 2.00000 148 -3.9429 2.00000 149 -3.7895 2.00000 150 -3.7759 2.00000 151 -3.7066 2.00000 152 -3.7043 2.00000 153 -3.5123 2.00000 154 -3.4458 2.00000 155 -2.4406 2.00000 156 -2.4113 2.00000 157 -2.2333 2.00000 158 -2.1818 2.00000 159 -1.9588 2.00000 160 -1.9465 2.00000 161 -1.1589 0.00000 162 -0.4467 0.00000 163 0.3443 0.00000 164 0.4596 0.00000 165 0.7408 0.00000 166 1.1781 0.00000 167 1.4956 0.00000 168 1.6399 0.00000 169 1.8088 0.00000 170 1.8563 0.00000 171 2.1889 0.00000 172 2.3504 0.00000 173 2.4743 0.00000 174 2.4823 0.00000 175 2.5951 0.00000 176 2.7336 0.00000 177 2.7838 0.00000 178 2.9153 0.00000 179 3.0827 0.00000 180 3.0923 0.00000 181 3.1331 0.00000 182 3.1621 0.00000 183 3.3030 0.00000 184 3.3797 0.00000 185 3.3893 0.00000 186 3.4857 0.00000 187 3.5316 0.00000 188 3.6731 0.00000 189 3.7875 0.00000 190 3.8299 0.00000 191 3.9022 0.00000 192 4.0412 0.00000 193 4.1974 0.00000 194 4.2471 0.00000 195 4.2953 0.00000 196 4.3691 0.00000 197 4.4443 0.00000 198 4.5180 0.00000 199 4.6226 0.00000 200 4.6398 0.00000 201 4.8082 0.00000 202 4.8106 0.00000 203 4.8787 0.00000 204 4.9960 0.00000 205 5.0277 0.00000 206 5.1124 0.00000 207 5.1348 0.00000 208 5.2191 0.00000 209 5.2870 0.00000 210 5.4037 0.00000 211 5.4245 0.00000 212 5.4797 0.00000 213 5.5446 0.00000 214 5.5662 0.00000 215 5.6532 0.00000 216 5.6546 0.00000 217 5.7483 0.00000 218 5.7897 0.00000 219 5.8053 0.00000 220 5.8405 0.00000 221 5.9010 0.00000 222 5.9351 0.00000 223 6.0232 0.00000 224 6.0284 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5134 2.00000 2 -28.5134 2.00000 3 -26.3524 2.00000 4 -26.3524 2.00000 5 -25.6712 2.00000 6 -25.6712 2.00000 7 -25.5396 2.00000 8 -25.5396 2.00000 9 -25.2231 2.00000 10 -25.2231 2.00000 11 -25.0817 2.00000 12 -25.0817 2.00000 13 -24.6110 2.00000 14 -24.6110 2.00000 15 -24.4305 2.00000 16 -24.4305 2.00000 17 -24.3735 2.00000 18 -24.3735 2.00000 19 -24.3146 2.00000 20 -24.3146 2.00000 21 -24.0892 2.00000 22 -24.0892 2.00000 23 -23.3021 2.00000 24 -23.3021 2.00000 25 -23.1656 2.00000 26 -23.1656 2.00000 27 -22.1672 2.00000 28 -22.1672 2.00000 29 -21.8302 2.00000 30 -21.8302 2.00000 31 -21.5686 2.00000 32 -21.5686 2.00000 33 -21.2506 2.00000 34 -21.2506 2.00000 35 -20.3541 2.00000 36 -20.3541 2.00000 37 -20.2788 2.00000 38 -20.2788 2.00000 39 -20.0595 2.00000 40 -20.0595 2.00000 41 -14.6933 2.00000 42 -14.6933 2.00000 43 -14.1989 2.00000 44 -14.1989 2.00000 45 -13.6257 2.00000 46 -13.6257 2.00000 47 -13.4344 2.00000 48 -13.4344 2.00000 49 -12.9078 2.00000 50 -12.9078 2.00000 51 -12.8074 2.00000 52 -12.8074 2.00000 53 -12.6290 2.00000 54 -12.6290 2.00000 55 -11.9085 2.00000 56 -11.9085 2.00000 57 -11.6464 2.00000 58 -11.6464 2.00000 59 -11.4831 2.00000 60 -11.4831 2.00000 61 -11.2905 2.00000 62 -11.2905 2.00000 63 -10.9279 2.00000 64 -10.9279 2.00000 65 -10.7809 2.00000 66 -10.7809 2.00000 67 -10.7526 2.00000 68 -10.7526 2.00000 69 -10.5702 2.00000 70 -10.5702 2.00000 71 -10.2972 2.00000 72 -10.2972 2.00000 73 -10.0885 2.00000 74 -10.0885 2.00000 75 -10.0201 2.00000 76 -10.0201 2.00000 77 -9.8356 2.00000 78 -9.8356 2.00000 79 -9.7323 2.00000 80 -9.7323 2.00000 81 -9.6933 2.00000 82 -9.6933 2.00000 83 -9.5679 2.00000 84 -9.5679 2.00000 85 -8.9923 2.00000 86 -8.9923 2.00000 87 -8.6991 2.00000 88 -8.6991 2.00000 89 -8.5099 2.00000 90 -8.5099 2.00000 91 -8.4483 2.00000 92 -8.4483 2.00000 93 -8.3282 2.00000 94 -8.3282 2.00000 95 -8.1540 2.00000 96 -8.1540 2.00000 97 -8.0947 2.00000 98 -8.0947 2.00000 99 -8.0145 2.00000 100 -8.0145 2.00000 101 -7.9499 2.00000 102 -7.9499 2.00000 103 -7.8465 2.00000 104 -7.8465 2.00000 105 -7.7575 2.00000 106 -7.7575 2.00000 107 -7.7279 2.00000 108 -7.7279 2.00000 109 -7.5707 2.00000 110 -7.5707 2.00000 111 -7.4840 2.00000 112 -7.4840 2.00000 113 -7.4511 2.00000 114 -7.4511 2.00000 115 -7.0867 2.00000 116 -7.0867 2.00000 117 -6.8702 2.00000 118 -6.8702 2.00000 119 -6.7063 2.00000 120 -6.7063 2.00000 121 -6.6808 2.00000 122 -6.6808 2.00000 123 -6.4433 2.00000 124 -6.4433 2.00000 125 -6.3057 2.00000 126 -6.3057 2.00000 127 -6.2051 2.00000 128 -6.2051 2.00000 129 -6.1510 2.00000 130 -6.1510 2.00000 131 -6.0106 2.00000 132 -6.0106 2.00000 133 -5.3287 2.00000 134 -5.3287 2.00000 135 -5.2639 2.00000 136 -5.2639 2.00000 137 -5.0222 2.00000 138 -5.0222 2.00000 139 -4.8009 2.00000 140 -4.8009 2.00000 141 -4.4854 2.00000 142 -4.4854 2.00000 143 -4.3317 2.00000 144 -4.3317 2.00000 145 -4.2603 2.00000 146 -4.2603 2.00000 147 -3.9381 2.00000 148 -3.9381 2.00000 149 -3.7775 2.00000 150 -3.7775 2.00000 151 -3.7236 2.00000 152 -3.7236 2.00000 153 -3.4824 2.00000 154 -3.4824 2.00000 155 -2.4304 2.00000 156 -2.4304 2.00000 157 -2.2106 2.00000 158 -2.2106 2.00000 159 -1.9508 2.00000 160 -1.9508 2.00000 161 -1.0824 0.00000 162 -1.0824 0.00000 163 0.4084 0.00000 164 0.4084 0.00000 165 1.2311 0.00000 166 1.2311 0.00000 167 1.5754 0.00000 168 1.5754 0.00000 169 1.9083 0.00000 170 1.9083 0.00000 171 2.1669 0.00000 172 2.1669 0.00000 173 2.4865 0.00000 174 2.4865 0.00000 175 2.6546 0.00000 176 2.6546 0.00000 177 2.9044 0.00000 178 2.9044 0.00000 179 3.0130 0.00000 180 3.0130 0.00000 181 3.1115 0.00000 182 3.1115 0.00000 183 3.2375 0.00000 184 3.2375 0.00000 185 3.4305 0.00000 186 3.4305 0.00000 187 3.5989 0.00000 188 3.5989 0.00000 189 3.7271 0.00000 190 3.7271 0.00000 191 3.9286 0.00000 192 3.9286 0.00000 193 4.2803 0.00000 194 4.2803 0.00000 195 4.3865 0.00000 196 4.3865 0.00000 197 4.4924 0.00000 198 4.4924 0.00000 199 4.6145 0.00000 200 4.6145 0.00000 201 4.7793 0.00000 202 4.7793 0.00000 203 4.9404 0.00000 204 4.9404 0.00000 205 4.9966 0.00000 206 4.9966 0.00000 207 5.1995 0.00000 208 5.1995 0.00000 209 5.2272 0.00000 210 5.2272 0.00000 211 5.4478 0.00000 212 5.4478 0.00000 213 5.5308 0.00000 214 5.5308 0.00000 215 5.6202 0.00000 216 5.6202 0.00000 217 5.7105 0.00000 218 5.7105 0.00000 219 5.8421 0.00000 220 5.8421 0.00000 221 5.9207 0.00000 222 5.9207 0.00000 223 5.9835 0.00000 224 5.9835 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5114 2.00000 2 -28.5111 2.00000 3 -26.3531 2.00000 4 -26.3508 2.00000 5 -25.6642 2.00000 6 -25.6539 2.00000 7 -25.5620 2.00000 8 -25.5559 2.00000 9 -25.2210 2.00000 10 -25.1986 2.00000 11 -25.1060 2.00000 12 -25.0936 2.00000 13 -24.6758 2.00000 14 -24.6729 2.00000 15 -24.4302 2.00000 16 -24.4294 2.00000 17 -24.4245 2.00000 18 -24.4123 2.00000 19 -24.1981 2.00000 20 -24.1972 2.00000 21 -24.0789 2.00000 22 -24.0761 2.00000 23 -23.3100 2.00000 24 -23.2955 2.00000 25 -23.1669 2.00000 26 -23.1645 2.00000 27 -22.1657 2.00000 28 -22.1624 2.00000 29 -21.8675 2.00000 30 -21.8572 2.00000 31 -21.5575 2.00000 32 -21.5232 2.00000 33 -21.2709 2.00000 34 -21.2164 2.00000 35 -20.3670 2.00000 36 -20.3379 2.00000 37 -20.2965 2.00000 38 -20.2919 2.00000 39 -20.0775 2.00000 40 -20.0275 2.00000 41 -14.7642 2.00000 42 -14.7164 2.00000 43 -14.2073 2.00000 44 -14.1904 2.00000 45 -13.7458 2.00000 46 -13.7170 2.00000 47 -13.4037 2.00000 48 -13.3611 2.00000 49 -13.0823 2.00000 50 -13.0431 2.00000 51 -12.8088 2.00000 52 -12.7481 2.00000 53 -12.5467 2.00000 54 -12.5440 2.00000 55 -11.8585 2.00000 56 -11.7747 2.00000 57 -11.6837 2.00000 58 -11.6559 2.00000 59 -11.4464 2.00000 60 -11.3242 2.00000 61 -11.3001 2.00000 62 -11.1441 2.00000 63 -10.9788 2.00000 64 -10.8955 2.00000 65 -10.8143 2.00000 66 -10.8120 2.00000 67 -10.7611 2.00000 68 -10.6597 2.00000 69 -10.6052 2.00000 70 -10.4431 2.00000 71 -10.2454 2.00000 72 -10.2200 2.00000 73 -10.0825 2.00000 74 -10.0806 2.00000 75 -10.0358 2.00000 76 -9.9868 2.00000 77 -9.9748 2.00000 78 -9.9416 2.00000 79 -9.7245 2.00000 80 -9.6870 2.00000 81 -9.6856 2.00000 82 -9.6697 2.00000 83 -9.5406 2.00000 84 -9.5260 2.00000 85 -9.0731 2.00000 86 -9.0227 2.00000 87 -8.7509 2.00000 88 -8.7379 2.00000 89 -8.6162 2.00000 90 -8.5531 2.00000 91 -8.3955 2.00000 92 -8.3703 2.00000 93 -8.2891 2.00000 94 -8.2834 2.00000 95 -8.1706 2.00000 96 -8.1682 2.00000 97 -8.1038 2.00000 98 -8.1003 2.00000 99 -8.0567 2.00000 100 -8.0467 2.00000 101 -7.9825 2.00000 102 -7.9700 2.00000 103 -7.8814 2.00000 104 -7.8478 2.00000 105 -7.7713 2.00000 106 -7.7538 2.00000 107 -7.6651 2.00000 108 -7.6566 2.00000 109 -7.5909 2.00000 110 -7.5642 2.00000 111 -7.5555 2.00000 112 -7.4715 2.00000 113 -7.4544 2.00000 114 -7.4077 2.00000 115 -7.1740 2.00000 116 -7.0267 2.00000 117 -6.9795 2.00000 118 -6.7607 2.00000 119 -6.7349 2.00000 120 -6.7195 2.00000 121 -6.6757 2.00000 122 -6.6408 2.00000 123 -6.4681 2.00000 124 -6.3784 2.00000 125 -6.3502 2.00000 126 -6.2807 2.00000 127 -6.2617 2.00000 128 -6.2194 2.00000 129 -6.1773 2.00000 130 -6.1677 2.00000 131 -6.0763 2.00000 132 -6.0658 2.00000 133 -5.4247 2.00000 134 -5.3379 2.00000 135 -5.2947 2.00000 136 -5.2005 2.00000 137 -5.0186 2.00000 138 -4.9584 2.00000 139 -4.8463 2.00000 140 -4.8294 2.00000 141 -4.5355 2.00000 142 -4.4262 2.00000 143 -4.3927 2.00000 144 -4.3315 2.00000 145 -4.2529 2.00000 146 -4.2334 2.00000 147 -3.9488 2.00000 148 -3.9339 2.00000 149 -3.8283 2.00000 150 -3.7495 2.00000 151 -3.7180 2.00000 152 -3.7146 2.00000 153 -3.4947 2.00000 154 -3.4443 2.00000 155 -2.4509 2.00000 156 -2.4110 2.00000 157 -2.2415 2.00000 158 -2.1674 2.00000 159 -1.9592 2.00000 160 -1.9419 2.00000 161 -0.8870 0.00000 162 -0.7475 0.00000 163 0.2231 0.00000 164 0.3149 0.00000 165 0.9384 0.00000 166 1.0777 0.00000 167 1.5329 0.00000 168 1.6923 0.00000 169 2.0601 0.00000 170 2.0990 0.00000 171 2.1645 0.00000 172 2.3003 0.00000 173 2.4724 0.00000 174 2.5625 0.00000 175 2.6612 0.00000 176 2.6784 0.00000 177 2.8278 0.00000 178 2.9285 0.00000 179 3.0042 0.00000 180 3.1233 0.00000 181 3.1434 0.00000 182 3.1661 0.00000 183 3.2558 0.00000 184 3.2637 0.00000 185 3.3413 0.00000 186 3.4439 0.00000 187 3.5816 0.00000 188 3.6147 0.00000 189 3.7096 0.00000 190 3.7120 0.00000 191 3.9070 0.00000 192 3.9281 0.00000 193 4.1678 0.00000 194 4.1726 0.00000 195 4.3284 0.00000 196 4.4016 0.00000 197 4.5004 0.00000 198 4.5112 0.00000 199 4.6660 0.00000 200 4.6957 0.00000 201 4.7994 0.00000 202 4.8420 0.00000 203 4.8513 0.00000 204 4.9746 0.00000 205 4.9981 0.00000 206 5.0097 0.00000 207 5.0607 0.00000 208 5.1926 0.00000 209 5.2539 0.00000 210 5.3459 0.00000 211 5.4140 0.00000 212 5.4871 0.00000 213 5.5949 0.00000 214 5.6030 0.00000 215 5.6481 0.00000 216 5.6570 0.00000 217 5.6944 0.00000 218 5.7225 0.00000 219 5.7668 0.00000 220 5.8416 0.00000 221 5.8791 0.00000 222 5.8847 0.00000 223 5.9404 0.00000 224 6.0062 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.004 0.012 -0.006 -0.009 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.009 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289048 Edisp (eV): -5.31954 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78893.52760 79305.90217-85816.90818 -394.00200 386.31364 323.77356 Hartree 83678.37300 84017.01644-78057.12579 -201.83431 187.04990 188.00465 E(xc) -1470.73051 -1470.07132 -1473.71665 -0.94971 1.04344 0.87008 Local ************************159509.65044 559.14571 -533.69835 -484.69075 n-local -843.02911 -835.37410 -856.94459 -2.87651 0.86300 1.11502 augment 207.32803 208.66692 219.89863 2.36082 -2.56854 -1.65817 Kinetic 6071.52281 6077.13317 6265.00923 38.83692 -38.66112 -28.30597 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73727 -6.50275 -5.86554 0.08945 -0.10686 -0.01372 ------------------------------------------------------------------------------------- Total 3.19102 0.73025 -3.26380 0.77036 0.23510 -0.90530 in kB 2.75450 0.63035 -2.81732 0.66498 0.20294 -0.78146 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.134E+01 0.145E+03 -.259E+01 -.862E+00 -.147E+03 -.598E+00 -.507E+00 0.147E+01 -.435E-03 0.216E-03 0.705E-03 0.322E+01 0.134E+01 0.145E+03 -.259E+01 -.862E+00 -.147E+03 -.598E+00 -.507E+00 0.147E+01 -.435E-03 0.216E-03 0.705E-03 -.413E+00 0.834E+00 -.280E+03 0.177E+00 -.144E+01 0.279E+03 0.246E+00 0.612E+00 0.108E+01 0.377E-04 -.655E-04 -.605E-03 -.413E+00 0.834E+00 -.280E+03 0.177E+00 -.144E+01 0.279E+03 0.246E+00 0.612E+00 0.108E+01 0.377E-04 -.655E-04 -.605E-03 -.905E+01 -.648E+01 -.290E+03 0.772E+01 0.802E+01 0.284E+03 0.130E+01 -.153E+01 0.589E+01 -.117E-02 -.360E-03 -.108E-02 0.539E+01 0.272E+01 0.993E+03 -.657E+01 -.562E+01 -.999E+03 0.114E+01 0.292E+01 0.616E+01 0.655E-02 -.194E-02 0.542E-02 -.905E+01 -.648E+01 -.290E+03 0.772E+01 0.802E+01 0.284E+03 0.130E+01 -.153E+01 0.589E+01 -.117E-02 -.360E-03 -.108E-02 0.539E+01 0.272E+01 0.993E+03 -.657E+01 -.562E+01 -.999E+03 0.114E+01 0.292E+01 0.616E+01 0.655E-02 -.194E-02 0.542E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.990E+01 -.828E-03 0.244E-03 -.906E-03 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.188E+02 0.362E-02 -.167E-02 0.459E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.990E+01 -.828E-03 0.244E-03 -.906E-03 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.188E+02 0.362E-02 -.167E-02 0.459E-02 -.137E+02 -.881E+02 -.862E+03 0.154E+02 0.989E+02 0.893E+03 -.169E+01 -.107E+02 -.305E+02 0.622E-03 -.334E-03 -.133E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.129E+04 -.303E+01 0.422E+02 0.330E+02 0.492E-03 -.266E-02 0.738E-03 -.137E+02 -.881E+02 -.862E+03 0.154E+02 0.989E+02 0.893E+03 -.169E+01 -.107E+02 -.305E+02 0.622E-03 -.334E-03 -.133E-02 -.148E+02 0.234E+03 0.125E+04 0.178E+02 -.276E+03 -.129E+04 -.303E+01 0.422E+02 0.330E+02 0.492E-03 -.266E-02 0.738E-03 0.532E+01 -.204E+03 0.313E+02 -.723E+01 0.245E+03 -.618E+02 0.192E+01 -.410E+02 0.305E+02 0.176E-03 -.600E-03 -.637E-03 0.611E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 -.210E-04 -.943E-03 0.461E-02 0.532E+01 -.204E+03 0.313E+02 -.723E+01 0.245E+03 -.618E+02 0.192E+01 -.410E+02 0.305E+02 0.176E-03 -.600E-03 -.637E-03 0.611E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.494E+01 0.132E+02 -.293E+02 -.210E-04 -.943E-03 0.461E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.224E+03 0.342E+02 0.265E+02 0.834E+01 -.263E-04 -.481E-03 -.170E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.713E+01 0.534E-02 0.242E-02 0.341E-02 0.175E+03 0.144E+03 -.233E+03 -.209E+03 -.171E+03 0.224E+03 0.342E+02 0.265E+02 0.834E+01 -.263E-04 -.481E-03 -.170E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.104E+04 -.342E+02 -.199E+02 0.713E+01 0.534E-02 0.242E-02 0.341E-02 -.697E+01 -.164E+02 0.198E+03 -.741E+01 0.106E+02 -.233E+03 0.144E+02 0.590E+01 0.352E+02 -.572E-03 0.367E-03 0.630E-03 0.173E+02 0.302E+02 0.597E+03 -.838E+01 -.416E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.374E-03 -.138E-03 0.328E-02 -.697E+01 -.164E+02 0.198E+03 -.741E+01 0.106E+02 -.233E+03 0.144E+02 0.590E+01 0.352E+02 -.572E-03 0.367E-03 0.630E-03 0.173E+02 0.302E+02 0.597E+03 -.838E+01 -.416E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.374E-03 -.138E-03 0.328E-02 -.360E+02 0.399E+02 0.935E+02 0.716E+02 -.500E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 0.109E-02 -.148E-02 0.671E-03 0.452E+02 -.550E+02 0.735E+03 -.683E+02 0.625E+02 -.724E+03 0.231E+02 -.747E+01 -.113E+02 0.119E-02 -.206E-03 0.243E-02 -.360E+02 0.399E+02 0.935E+02 0.716E+02 -.500E+02 -.736E+02 -.356E+02 0.102E+02 -.199E+02 0.109E-02 -.148E-02 0.671E-03 0.452E+02 -.550E+02 0.735E+03 -.683E+02 0.625E+02 -.724E+03 0.231E+02 -.747E+01 -.113E+02 0.119E-02 -.206E-03 0.243E-02 0.548E+02 -.290E+02 0.172E+03 -.757E+02 0.386E+02 -.142E+03 0.209E+02 -.958E+01 -.307E+02 0.799E-03 0.819E-03 0.615E-03 -.576E+02 -.965E+01 0.518E+03 0.437E+02 -.345E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.423E-04 0.549E-03 0.241E-02 0.548E+02 -.290E+02 0.172E+03 -.757E+02 0.386E+02 -.142E+03 0.209E+02 -.958E+01 -.307E+02 0.799E-03 0.819E-03 0.615E-03 -.576E+02 -.965E+01 0.518E+03 0.437E+02 -.345E+01 -.492E+03 0.138E+02 0.131E+02 -.265E+02 -.423E-04 0.549E-03 0.241E-02 0.234E+01 -.710E+01 -.758E+03 -.201E+02 0.885E+01 0.786E+03 0.178E+02 -.173E+01 -.281E+02 -.695E-03 0.103E-02 -.166E-02 0.331E+02 0.690E+01 -.109E+04 -.539E+02 0.946E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.104E-03 -.144E-02 -.157E-02 0.234E+01 -.710E+01 -.758E+03 -.201E+02 0.885E+01 0.786E+03 0.178E+02 -.173E+01 -.281E+02 -.695E-03 0.103E-02 -.166E-02 0.331E+02 0.690E+01 -.109E+04 -.539E+02 0.946E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.104E-03 -.144E-02 -.157E-02 0.248E+01 0.356E+00 -.785E+03 0.142E+02 0.236E+01 0.812E+03 -.167E+02 -.270E+01 -.267E+02 -.184E-03 0.129E-03 -.198E-02 -.334E+02 0.970E+01 -.108E+04 0.555E+02 0.778E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 -.798E-03 0.298E-04 -.153E-02 0.248E+01 0.356E+00 -.785E+03 0.142E+02 0.236E+01 0.812E+03 -.167E+02 -.270E+01 -.267E+02 -.184E-03 0.129E-03 -.198E-02 -.334E+02 0.970E+01 -.108E+04 0.555E+02 0.778E+01 0.111E+04 -.221E+02 -.175E+02 -.267E+02 -.798E-03 0.298E-04 -.153E-02 -.328E+02 -.297E+02 -.110E+04 0.598E+02 0.328E+02 0.107E+04 -.270E+02 -.303E+01 0.323E+02 -.198E-02 0.228E-02 -.168E-02 0.564E+01 -.849E+01 -.395E+03 -.437E+01 0.238E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.645E-03 0.196E-03 -.135E-02 -.328E+02 -.297E+02 -.110E+04 0.598E+02 0.328E+02 0.107E+04 -.270E+02 -.303E+01 0.323E+02 -.198E-02 0.228E-02 -.168E-02 0.564E+01 -.849E+01 -.395E+03 -.437E+01 0.238E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.645E-03 0.196E-03 -.135E-02 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.594E+02 0.294E+02 0.184E+01 -.635E+01 -.507E+01 -.154E-03 0.117E-03 0.295E-04 0.177E+01 0.120E+02 0.173E+03 -.628E-01 -.149E+02 -.177E+03 -.173E+01 0.284E+01 0.444E+01 -.429E-03 0.721E-03 0.161E-02 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.594E+02 0.294E+02 0.184E+01 -.635E+01 -.507E+01 -.154E-03 0.117E-03 0.295E-04 0.177E+01 0.120E+02 0.173E+03 -.628E-01 -.149E+02 -.177E+03 -.173E+01 0.284E+01 0.444E+01 -.429E-03 0.721E-03 0.161E-02 -.493E+02 0.307E+02 -.484E+01 0.555E+02 -.351E+02 0.821E+01 -.614E+01 0.443E+01 -.334E+01 0.114E-03 -.147E-03 0.692E-04 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.536E+01 -.505E+01 0.225E+01 -.943E-04 0.888E-04 0.676E-03 -.493E+02 0.307E+02 -.484E+01 0.555E+02 -.351E+02 0.821E+01 -.614E+01 0.443E+01 -.334E+01 0.114E-03 -.147E-03 0.692E-04 0.410E+02 -.236E+02 0.136E+03 -.463E+02 0.287E+02 -.138E+03 0.536E+01 -.505E+01 0.225E+01 -.943E-04 0.888E-04 0.676E-03 0.564E+02 0.505E+02 0.583E+02 -.624E+02 -.555E+02 -.613E+02 0.601E+01 0.497E+01 0.300E+01 0.524E-03 0.317E-03 0.297E-03 -.350E+02 -.239E+02 0.114E+03 0.412E+02 0.277E+02 -.113E+03 -.610E+01 -.384E+01 -.319E+00 0.513E-03 0.128E-03 0.548E-03 0.564E+02 0.505E+02 0.583E+02 -.624E+02 -.555E+02 -.613E+02 0.601E+01 0.497E+01 0.300E+01 0.524E-03 0.317E-03 0.297E-03 -.350E+02 -.239E+02 0.114E+03 0.412E+02 0.277E+02 -.113E+03 -.610E+01 -.384E+01 -.319E+00 0.513E-03 0.128E-03 0.548E-03 0.257E+02 -.588E+02 0.220E+02 -.286E+02 0.661E+02 -.225E+02 0.290E+01 -.737E+01 0.559E+00 0.316E-03 -.567E-03 0.139E-03 -.929E+01 0.228E+02 0.190E+03 0.993E+01 -.283E+02 -.195E+03 -.631E+00 0.552E+01 0.472E+01 0.258E-03 -.866E-03 0.801E-04 0.257E+02 -.588E+02 0.220E+02 -.286E+02 0.661E+02 -.225E+02 0.290E+01 -.737E+01 0.559E+00 0.316E-03 -.567E-03 0.139E-03 -.929E+01 0.228E+02 0.190E+03 0.993E+01 -.283E+02 -.195E+03 -.631E+00 0.552E+01 0.472E+01 0.258E-03 -.866E-03 0.801E-04 -.686E+02 -.184E+02 0.729E+02 0.759E+02 0.197E+02 -.759E+02 -.731E+01 -.129E+01 0.298E+01 0.277E-03 -.379E-04 0.426E-04 0.568E+00 -.260E+01 0.161E+03 -.388E+01 0.314E+01 -.166E+03 0.333E+01 -.541E+00 0.467E+01 -.215E-03 0.183E-03 0.203E-03 -.686E+02 -.184E+02 0.729E+02 0.759E+02 0.197E+02 -.759E+02 -.731E+01 -.129E+01 0.298E+01 0.277E-03 -.379E-04 0.426E-04 0.568E+00 -.260E+01 0.161E+03 -.388E+01 0.314E+01 -.166E+03 0.333E+01 -.541E+00 0.467E+01 -.215E-03 0.183E-03 0.203E-03 0.296E+02 0.265E+02 0.822E+02 -.317E+02 -.303E+02 -.860E+02 0.215E+01 0.382E+01 0.382E+01 -.900E-04 -.318E-03 -.124E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.394E+01 0.163E+01 -.537E-03 -.129E-03 0.491E-03 0.296E+02 0.265E+02 0.822E+02 -.317E+02 -.303E+02 -.860E+02 0.215E+01 0.382E+01 0.382E+01 -.900E-04 -.318E-03 -.124E-03 -.601E+02 -.338E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.394E+01 0.163E+01 -.537E-03 -.129E-03 0.491E-03 0.262E+01 -.207E+02 -.406E+02 -.378E+01 0.249E+02 0.350E+02 0.116E+01 -.423E+01 0.566E+01 -.372E-05 -.893E-04 -.238E-04 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.330E+00 0.718E+01 0.250E+01 -.625E-05 0.859E-04 -.141E-03 0.262E+01 -.207E+02 -.406E+02 -.378E+01 0.249E+02 0.350E+02 0.116E+01 -.423E+01 0.566E+01 -.372E-05 -.893E-04 -.238E-04 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.330E+00 0.718E+01 0.250E+01 -.625E-05 0.859E-04 -.141E-03 -.493E+02 0.137E+02 -.104E+03 0.555E+02 -.177E+02 0.103E+03 -.621E+01 0.398E+01 0.139E+01 -.356E-04 0.105E-03 -.269E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.632E+01 -.246E+01 0.313E+01 0.137E-03 -.918E-04 -.276E-03 -.493E+02 0.137E+02 -.104E+03 0.555E+02 -.177E+02 0.103E+03 -.621E+01 0.398E+01 0.139E+01 -.356E-04 0.105E-03 -.269E-03 -.510E+02 -.199E+02 -.149E+03 0.574E+02 0.224E+02 0.146E+03 -.632E+01 -.246E+01 0.313E+01 0.137E-03 -.918E-04 -.276E-03 0.476E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.601E+01 0.403E+01 0.153E+01 -.359E-03 -.283E-03 -.337E-03 0.523E+02 -.176E+02 -.147E+03 -.589E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.316E+01 -.738E-04 -.192E-04 -.268E-03 0.476E+02 0.157E+02 -.106E+03 -.536E+02 -.198E+02 0.104E+03 0.601E+01 0.403E+01 0.153E+01 -.359E-03 -.283E-03 -.337E-03 0.523E+02 -.176E+02 -.147E+03 -.589E+02 0.200E+02 0.144E+03 0.653E+01 -.235E+01 0.316E+01 -.738E-04 -.192E-04 -.268E-03 -.303E+01 -.140E+02 -.479E+02 0.414E+01 0.178E+02 0.426E+02 -.112E+01 -.381E+01 0.525E+01 0.117E-03 0.384E-03 -.697E-03 -.132E+02 0.658E+02 -.153E+03 0.133E+02 -.733E+02 0.151E+03 -.908E-01 0.746E+01 0.209E+01 -.312E-04 -.798E-04 -.297E-03 -.303E+01 -.140E+02 -.479E+02 0.414E+01 0.178E+02 0.426E+02 -.112E+01 -.381E+01 0.525E+01 0.117E-03 0.384E-03 -.697E-03 -.132E+02 0.658E+02 -.153E+03 0.133E+02 -.733E+02 0.151E+03 -.908E-01 0.746E+01 0.209E+01 -.312E-04 -.798E-04 -.297E-03 0.572E+02 -.577E+02 -.208E+03 -.630E+02 0.635E+02 0.210E+03 0.583E+01 -.579E+01 -.190E+01 -.100E-03 -.609E-05 -.141E-03 0.388E+02 0.108E+02 -.334E+01 -.454E+02 -.124E+02 -.734E+00 0.664E+01 0.158E+01 0.405E+01 0.941E-04 0.105E-03 -.173E-03 0.572E+02 -.577E+02 -.208E+03 -.630E+02 0.635E+02 0.210E+03 0.583E+01 -.579E+01 -.190E+01 -.100E-03 -.609E-05 -.141E-03 0.388E+02 0.108E+02 -.334E+01 -.454E+02 -.124E+02 -.734E+00 0.664E+01 0.158E+01 0.405E+01 0.941E-04 0.105E-03 -.173E-03 -.546E+01 0.531E+02 -.247E+03 0.600E+01 -.588E+02 0.253E+03 -.546E+00 0.573E+01 -.620E+01 0.132E-03 -.247E-03 0.535E-04 -.332E+02 0.223E+02 -.604E+01 0.396E+02 -.250E+02 0.214E+01 -.633E+01 0.271E+01 0.387E+01 0.129E-03 -.634E-04 -.200E-03 -.546E+01 0.531E+02 -.247E+03 0.600E+01 -.588E+02 0.253E+03 -.546E+00 0.573E+01 -.620E+01 0.132E-03 -.247E-03 0.535E-04 -.332E+02 0.223E+02 -.604E+01 0.396E+02 -.250E+02 0.214E+01 -.633E+01 0.271E+01 0.387E+01 0.129E-03 -.634E-04 -.200E-03 ----------------------------------------------------------------------------------------------- 0.577E+00 0.356E+02 0.150E+03 0.853E-13 0.110E-12 -.155E-11 -.624E+00 -.356E+02 -.150E+03 0.265E-01 -.952E-02 0.295E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20240 -0.13245 15.14026 0.029900 -0.012244 -0.011534 3.40283 4.81785 15.14026 0.029900 -0.012244 -0.011534 6.93272 9.13934 21.22282 0.006816 -0.003388 -0.005315 3.32749 4.18905 21.22282 0.006816 -0.003388 -0.005315 3.23746 8.19421 19.00989 -0.018581 0.001934 -0.028416 3.84353 1.51112 12.62935 -0.032757 0.026652 0.077997 6.84269 3.24392 19.00989 -0.018581 0.001934 -0.028416 0.23829 6.46142 12.62935 -0.032757 0.026652 0.077997 0.87547 2.45305 18.78856 -0.005744 0.018409 0.005443 6.34980 7.39797 12.30790 0.027236 -0.026047 0.003320 4.48071 7.40335 18.78856 -0.005744 0.018409 0.005443 2.74457 2.44768 12.30790 0.027236 -0.026047 0.003320 3.31601 8.73674 20.48332 0.008180 0.002124 -0.003639 3.92889 0.35303 11.77575 0.002661 -0.016275 -0.015196 6.92124 3.78645 20.48332 0.008180 0.002124 -0.003639 0.32366 5.30333 11.77575 0.002661 -0.016275 -0.015196 3.11160 9.34518 18.14436 0.016997 -0.010685 0.016390 3.59631 0.99370 14.10228 0.008317 0.009105 -0.048696 6.71683 4.39489 18.14436 0.016997 -0.010685 0.016390 -0.00893 5.94399 14.10228 0.008317 0.009105 -0.048696 2.07200 7.28044 18.94547 -0.003765 -0.002116 0.004853 5.14439 2.27889 12.70771 0.003395 0.000662 -0.015272 5.67724 2.33015 18.94547 -0.003765 -0.002116 0.004853 1.53916 7.22918 12.70771 0.003395 0.000662 -0.015272 1.13922 0.61626 16.57275 -0.011310 0.017556 -0.000043 5.44697 8.78479 14.21087 -0.010628 -0.000195 -0.026420 4.74445 5.56656 16.57275 -0.011310 0.017556 -0.000043 1.84174 3.83449 14.21087 -0.010628 -0.000195 -0.026420 1.86564 5.14138 16.64091 0.014346 0.029957 0.012873 4.91355 4.60423 13.88210 -0.014903 0.002512 0.008706 5.47087 0.19108 16.64091 0.014346 0.029957 0.012873 1.30831 9.55452 13.88210 -0.014903 0.002512 0.008706 0.54492 7.71597 15.88396 -0.020891 -0.017355 -0.001424 6.72150 1.88368 14.65194 0.015820 0.010658 -0.005722 4.15016 2.76567 15.88396 -0.020891 -0.017355 -0.001424 3.11627 6.83398 14.65194 0.015820 0.010658 -0.005722 1.25714 0.58734 20.65571 0.010341 0.010629 -0.034870 1.23649 7.87973 21.99177 -0.028966 -0.009010 0.010673 4.86237 5.53763 20.65571 0.010341 0.010629 -0.034870 4.84172 2.92944 21.99177 -0.028966 -0.009010 0.010673 1.75484 5.50424 20.76183 0.011187 0.004506 0.026673 1.82843 2.91814 21.98140 0.011024 -0.027722 0.003692 5.36008 0.55394 20.76183 0.011187 0.004506 0.026673 5.43366 7.86844 21.98140 0.011024 -0.027722 0.003692 3.41503 5.12803 23.14844 -0.014571 0.006342 0.007721 3.29614 3.38661 19.39117 -0.007041 -0.004940 -0.009494 7.02026 0.17774 23.14844 -0.014571 0.006342 0.007721 6.90138 8.33691 19.39117 -0.007041 -0.004940 -0.009494 0.93640 1.34861 17.18177 0.002872 -0.007797 -0.007623 5.77995 8.24888 13.37478 -0.008989 0.018405 0.019874 4.54163 6.29891 17.18177 0.002872 -0.007797 -0.007623 2.17471 3.29859 13.37478 -0.008989 0.018405 0.019874 1.86055 0.10549 16.98781 0.013236 -0.009291 0.006879 4.76169 9.43861 13.91172 0.025578 -0.023565 0.004496 5.46579 5.05578 16.98781 0.013236 -0.009291 0.006879 1.15645 4.48831 13.91172 0.025578 -0.023565 0.004496 1.15271 4.57644 16.28864 -0.021741 -0.017941 -0.012324 5.76700 5.12691 13.91912 0.005394 0.011093 0.004476 4.75795 9.52673 16.28864 -0.021741 -0.017941 -0.012324 2.16176 0.17662 13.91912 0.005394 0.011093 0.004476 1.48938 6.05150 16.56035 0.004478 -0.012278 0.003695 5.01446 3.83895 13.24354 -0.000835 0.000744 -0.004618 5.09462 1.10120 16.56035 0.004478 -0.012278 0.003695 1.40922 8.78925 13.24354 -0.000835 0.000744 -0.004618 1.44519 7.86996 15.51289 0.009273 0.003674 -0.005974 6.12107 1.99310 13.80784 -0.006401 -0.008056 0.006404 5.05042 2.91967 15.51289 0.009273 0.003674 -0.005974 2.51583 6.94340 13.80784 -0.006401 -0.008056 0.006404 0.18919 7.03108 15.18058 0.017749 0.009618 0.010913 0.34323 2.36435 14.44252 -0.002702 -0.006553 0.012240 3.79443 2.08079 15.18058 0.017749 0.009618 0.010913 3.94847 7.31464 14.44252 -0.002702 -0.006553 0.012240 1.10200 1.17902 19.85490 0.000188 -0.008622 0.035032 1.20162 6.94526 21.65219 -0.001874 0.004245 0.001234 4.70723 6.12932 19.85490 0.000188 -0.008622 0.035032 4.80685 1.99497 21.65219 -0.001874 0.004245 0.001234 2.07864 0.05934 20.45831 -0.004981 -0.001512 0.006073 2.07881 8.19760 21.56050 0.011970 0.006169 -0.010937 5.68387 5.00964 20.45831 -0.004981 -0.001512 0.006073 5.68404 3.24730 21.56050 0.011970 0.006169 -0.010937 0.94625 4.95927 20.54524 -0.032668 -0.013503 -0.011984 0.98008 3.21618 21.55787 -0.008219 0.002040 -0.006792 4.55148 0.00898 20.54524 -0.032668 -0.013503 -0.011984 4.58531 8.16648 21.55787 -0.008219 0.002040 -0.006792 1.92043 6.09918 19.94940 0.003066 0.016294 -0.024882 1.83597 1.96694 21.70069 -0.006224 0.020971 0.000372 5.52567 1.14888 19.94940 0.003066 0.016294 -0.024882 5.44121 6.91724 21.70069 -0.006224 0.020971 0.000372 2.73305 5.77926 23.38858 0.005688 0.002952 -0.018411 2.47562 3.18182 18.88384 0.006086 0.001647 0.009742 6.33828 0.82897 23.38858 0.005688 0.002952 -0.018411 6.08086 8.13212 18.88384 0.006086 0.001647 0.009742 -0.15099 -0.46924 23.87343 -0.010435 -0.001745 0.008969 0.47762 7.99288 18.90345 0.002431 0.001942 0.000845 3.45425 4.48105 23.87343 -0.010435 -0.001745 0.008969 4.08286 3.04258 18.90345 0.002431 0.001942 0.000845 ----------------------------------------------------------------------------------- total drift: -0.020313 0.000808 -0.002951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7912047968 eV energy without entropy= -504.7912047967 energy(sigma->0) = -504.79120480 d Force = 0.4021964E-03[ 0.333E-03, 0.472E-03] d Energy = 0.4314754E-03-0.293E-04 d Force =-0.4444721E+01[-0.444E+01,-0.445E+01] d Ewald =-0.4444721E+01-0.495E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000431 1 .order -0.000402 -0.000472 -0.000333 (g-gl).g = 0.479E-02 g.g = 0.520E-02 gl.gl = 0.342E-02 g(Force) = 0.520E-02 g(Stress)= 0.000E+00 ortho =-0.679E-04 gamma = 1.39928 trial = 0.09233 opt step = 0.31329 (harmonic = 0.31329) maximal distance =0.00525767 next E = -504.791574 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1137438E-02 (-0.5691502E-01) number of electron 320.0000002 magnetization augmentation part 24.2894327 magnetization free energy = -0.499470526067E+03 energy without entropy= -0.499470526067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1113897E-02 (-0.1223692E-02) number of electron 320.0000002 magnetization augmentation part 24.2897691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.499471639964E+03 energy without entropy= -0.499471639964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7382414E-04 (-0.2740813E-04) number of electron 320.0000002 magnetization augmentation part 24.2896346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 0.9656 1.9696 free energy = -0.499471566140E+03 energy without entropy= -0.499471566139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2540019E-05 (-0.2639161E-04) number of electron 320.0000002 magnetization augmentation part 24.2895027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 2.0906 0.9912 0.9912 free energy = -0.499471563600E+03 energy without entropy= -0.499471563599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4378289E-05 (-0.6416529E-05) number of electron 320.0000002 magnetization augmentation part 24.2895027 magnetization free energy = -0.499471559221E+03 energy without entropy= -0.499471559221E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6376 2 -41.6376 3 -44.6134 4 -44.6134 5-100.0789 6 -96.0412 7-100.0789 8 -96.0412 9 -79.8462 10 -75.7063 11 -79.8462 12 -75.7063 13 -80.1812 14 -75.3104 15 -80.1812 16 -75.3104 17 -79.4112 18 -76.1765 19 -79.4112 20 -76.1765 21 -79.7598 22 -75.9483 23 -79.7598 24 -75.9483 25 -78.5459 26 -77.0855 27 -78.5459 28 -77.0855 29 -78.4484 30 -76.6388 31 -78.4484 32 -76.6388 33 -77.5458 34 -77.3024 35 -77.5458 36 -77.3024 37 -80.7494 38 -80.7373 39 -80.7494 40 -80.7373 41 -80.7151 42 -80.5705 43 -80.7151 44 -80.5705 45 -81.6537 46 -79.8979 47 -81.6537 48 -79.8979 49 -42.4857 50 -39.3584 51 -42.4857 52 -39.3584 53 -42.3207 54 -40.5114 55 -42.3207 56 -40.5114 57 -42.3191 58 -39.8374 59 -42.3191 60 -39.8374 61 -41.9215 62 -39.7587 63 -41.9215 64 -39.7587 65 -41.3705 66 -39.7116 67 -41.3705 68 -39.7116 69 -40.0067 70 -41.0326 71 -40.0067 72 -41.0326 73 -43.7451 74 -44.1814 75 -43.7451 76 -44.1814 77 -44.1165 78 -44.1242 79 -44.1165 80 -44.1242 81 -44.0505 82 -44.0875 83 -44.0505 84 -44.0875 85 -43.4673 86 -44.0534 87 -43.4673 88 -44.0534 89 -45.4997 90 -43.2914 91 -45.4997 92 -43.2914 93 -45.4808 94 -43.2410 95 -45.4808 96 -43.2410 E-fermi : -1.7166 XC(G=0): -4.2386 alpha+bet : -3.1374 Fermi energy: -1.7166235676 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5260 2.00000 2 -28.5080 2.00000 3 -26.3568 2.00000 4 -26.3475 2.00000 5 -25.7242 2.00000 6 -25.6283 2.00000 7 -25.5228 2.00000 8 -25.4426 2.00000 9 -25.4238 2.00000 10 -25.1927 2.00000 11 -25.0711 2.00000 12 -25.0234 2.00000 13 -24.6193 2.00000 14 -24.6126 2.00000 15 -24.4387 2.00000 16 -24.4167 2.00000 17 -24.3862 2.00000 18 -24.3676 2.00000 19 -24.3260 2.00000 20 -24.3116 2.00000 21 -24.1455 2.00000 22 -24.0435 2.00000 23 -23.3169 2.00000 24 -23.2912 2.00000 25 -23.1740 2.00000 26 -23.1705 2.00000 27 -22.1667 2.00000 28 -22.1654 2.00000 29 -21.8382 2.00000 30 -21.8318 2.00000 31 -21.6144 2.00000 32 -21.5310 2.00000 33 -21.3012 2.00000 34 -21.1906 2.00000 35 -20.3803 2.00000 36 -20.3197 2.00000 37 -20.2954 2.00000 38 -20.2639 2.00000 39 -20.1022 2.00000 40 -20.0259 2.00000 41 -14.8394 2.00000 42 -14.4463 2.00000 43 -14.2092 2.00000 44 -14.1856 2.00000 45 -13.8602 2.00000 46 -13.7328 2.00000 47 -13.4678 2.00000 48 -13.1393 2.00000 49 -12.9596 2.00000 50 -12.8368 2.00000 51 -12.8304 2.00000 52 -12.8136 2.00000 53 -12.6038 2.00000 54 -12.5741 2.00000 55 -12.0601 2.00000 56 -11.8555 2.00000 57 -11.7751 2.00000 58 -11.6367 2.00000 59 -11.5817 2.00000 60 -11.3353 2.00000 61 -11.3085 2.00000 62 -11.2229 2.00000 63 -11.0441 2.00000 64 -10.8813 2.00000 65 -10.8250 2.00000 66 -10.7190 2.00000 67 -10.7108 2.00000 68 -10.7036 2.00000 69 -10.5871 2.00000 70 -10.4808 2.00000 71 -10.4030 2.00000 72 -10.2433 2.00000 73 -10.1710 2.00000 74 -10.0546 2.00000 75 -10.0342 2.00000 76 -10.0222 2.00000 77 -9.9772 2.00000 78 -9.7676 2.00000 79 -9.7582 2.00000 80 -9.7486 2.00000 81 -9.7310 2.00000 82 -9.6118 2.00000 83 -9.6056 2.00000 84 -9.4792 2.00000 85 -9.1724 2.00000 86 -8.8788 2.00000 87 -8.7247 2.00000 88 -8.6856 2.00000 89 -8.5095 2.00000 90 -8.4860 2.00000 91 -8.4797 2.00000 92 -8.3614 2.00000 93 -8.3560 2.00000 94 -8.3178 2.00000 95 -8.2141 2.00000 96 -8.1687 2.00000 97 -8.0945 2.00000 98 -8.0916 2.00000 99 -7.9748 2.00000 100 -7.9672 2.00000 101 -7.9069 2.00000 102 -7.9055 2.00000 103 -7.8924 2.00000 104 -7.8416 2.00000 105 -7.8188 2.00000 106 -7.8179 2.00000 107 -7.7502 2.00000 108 -7.7393 2.00000 109 -7.7223 2.00000 110 -7.5260 2.00000 111 -7.5180 2.00000 112 -7.4829 2.00000 113 -7.4572 2.00000 114 -7.3166 2.00000 115 -7.1438 2.00000 116 -6.9384 2.00000 117 -6.8000 2.00000 118 -6.7828 2.00000 119 -6.7682 2.00000 120 -6.7199 2.00000 121 -6.7092 2.00000 122 -6.6769 2.00000 123 -6.4929 2.00000 124 -6.4896 2.00000 125 -6.3361 2.00000 126 -6.3237 2.00000 127 -6.2328 2.00000 128 -6.2293 2.00000 129 -6.1806 2.00000 130 -6.0509 2.00000 131 -6.0377 2.00000 132 -5.9762 2.00000 133 -5.3812 2.00000 134 -5.3337 2.00000 135 -5.3221 2.00000 136 -5.2184 2.00000 137 -5.0419 2.00000 138 -4.9803 2.00000 139 -4.8564 2.00000 140 -4.7645 2.00000 141 -4.5136 2.00000 142 -4.4842 2.00000 143 -4.4321 2.00000 144 -4.2857 2.00000 145 -4.2687 2.00000 146 -4.1576 2.00000 147 -3.9360 2.00000 148 -3.9092 2.00000 149 -3.8087 2.00000 150 -3.8053 2.00000 151 -3.7045 2.00000 152 -3.6835 2.00000 153 -3.5547 2.00000 154 -3.4231 2.00000 155 -2.4724 2.00000 156 -2.4108 2.00000 157 -2.2611 2.00000 158 -2.1574 2.00000 159 -1.9558 2.00000 160 -1.9301 2.00000 161 -1.5051 0.00000 162 -0.2842 0.00000 163 0.0007 0.00000 164 0.3659 0.00000 165 1.0278 0.00000 166 1.2543 0.00000 167 1.5194 0.00000 168 1.8411 0.00000 169 1.9643 0.00000 170 1.9815 0.00000 171 1.9937 0.00000 172 2.2463 0.00000 173 2.4609 0.00000 174 2.4994 0.00000 175 2.6913 0.00000 176 2.7641 0.00000 177 2.8690 0.00000 178 2.9471 0.00000 179 2.9875 0.00000 180 3.0155 0.00000 181 3.0213 0.00000 182 3.1668 0.00000 183 3.2089 0.00000 184 3.2906 0.00000 185 3.3938 0.00000 186 3.4745 0.00000 187 3.5419 0.00000 188 3.7296 0.00000 189 3.7529 0.00000 190 3.7989 0.00000 191 3.8106 0.00000 192 3.9431 0.00000 193 4.1204 0.00000 194 4.1288 0.00000 195 4.1536 0.00000 196 4.2097 0.00000 197 4.2739 0.00000 198 4.4590 0.00000 199 4.4962 0.00000 200 4.6061 0.00000 201 4.7208 0.00000 202 4.9649 0.00000 203 4.9826 0.00000 204 5.0396 0.00000 205 5.1674 0.00000 206 5.2359 0.00000 207 5.2626 0.00000 208 5.2959 0.00000 209 5.3205 0.00000 210 5.3580 0.00000 211 5.4638 0.00000 212 5.5065 0.00000 213 5.5484 0.00000 214 5.5797 0.00000 215 5.6415 0.00000 216 5.6471 0.00000 217 5.7456 0.00000 218 5.7885 0.00000 219 5.8123 0.00000 220 5.8616 0.00000 221 5.8878 0.00000 222 5.9606 0.00000 223 5.9679 0.00000 224 6.0664 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5194 2.00000 2 -28.5103 2.00000 3 -26.3541 2.00000 4 -26.3494 2.00000 5 -25.7055 2.00000 6 -25.6595 2.00000 7 -25.4999 2.00000 8 -25.4614 2.00000 9 -25.3767 2.00000 10 -25.2618 2.00000 11 -25.0637 2.00000 12 -25.0408 2.00000 13 -24.6741 2.00000 14 -24.6623 2.00000 15 -24.4338 2.00000 16 -24.4316 2.00000 17 -24.4215 2.00000 18 -24.4186 2.00000 19 -24.2140 2.00000 20 -24.1832 2.00000 21 -24.1229 2.00000 22 -24.0468 2.00000 23 -23.3120 2.00000 24 -23.2991 2.00000 25 -23.1727 2.00000 26 -23.1711 2.00000 27 -22.1633 2.00000 28 -22.1623 2.00000 29 -21.8660 2.00000 30 -21.8655 2.00000 31 -21.5703 2.00000 32 -21.5280 2.00000 33 -21.2655 2.00000 34 -21.2132 2.00000 35 -20.3617 2.00000 36 -20.3256 2.00000 37 -20.3001 2.00000 38 -20.2899 2.00000 39 -20.0772 2.00000 40 -20.0393 2.00000 41 -14.8118 2.00000 42 -14.6360 2.00000 43 -14.2035 2.00000 44 -14.1913 2.00000 45 -13.8643 2.00000 46 -13.7854 2.00000 47 -13.3274 2.00000 48 -13.2644 2.00000 49 -13.0842 2.00000 50 -13.0273 2.00000 51 -12.7817 2.00000 52 -12.7571 2.00000 53 -12.5734 2.00000 54 -12.5097 2.00000 55 -11.9762 2.00000 56 -11.9276 2.00000 57 -11.6015 2.00000 58 -11.5250 2.00000 59 -11.4907 2.00000 60 -11.2835 2.00000 61 -11.2583 2.00000 62 -11.2357 2.00000 63 -10.9899 2.00000 64 -10.8902 2.00000 65 -10.8263 2.00000 66 -10.7841 2.00000 67 -10.7458 2.00000 68 -10.6427 2.00000 69 -10.5749 2.00000 70 -10.4891 2.00000 71 -10.2943 2.00000 72 -10.2227 2.00000 73 -10.1078 2.00000 74 -10.0790 2.00000 75 -10.0411 2.00000 76 -9.9964 2.00000 77 -9.9709 2.00000 78 -9.9669 2.00000 79 -9.7624 2.00000 80 -9.7487 2.00000 81 -9.6929 2.00000 82 -9.5874 2.00000 83 -9.5514 2.00000 84 -9.4516 2.00000 85 -9.1252 2.00000 86 -8.8837 2.00000 87 -8.8104 2.00000 88 -8.7088 2.00000 89 -8.5735 2.00000 90 -8.5455 2.00000 91 -8.3938 2.00000 92 -8.3647 2.00000 93 -8.3180 2.00000 94 -8.2854 2.00000 95 -8.2092 2.00000 96 -8.1342 2.00000 97 -8.1029 2.00000 98 -8.0961 2.00000 99 -8.0570 2.00000 100 -8.0303 2.00000 101 -8.0117 2.00000 102 -7.9733 2.00000 103 -7.9341 2.00000 104 -7.8293 2.00000 105 -7.8126 2.00000 106 -7.7590 2.00000 107 -7.7467 2.00000 108 -7.7036 2.00000 109 -7.6543 2.00000 110 -7.5413 2.00000 111 -7.5020 2.00000 112 -7.4975 2.00000 113 -7.4582 2.00000 114 -7.4512 2.00000 115 -7.0749 2.00000 116 -7.0279 2.00000 117 -6.8281 2.00000 118 -6.8192 2.00000 119 -6.7348 2.00000 120 -6.7154 2.00000 121 -6.6882 2.00000 122 -6.6407 2.00000 123 -6.4232 2.00000 124 -6.4059 2.00000 125 -6.3441 2.00000 126 -6.3307 2.00000 127 -6.2856 2.00000 128 -6.2039 2.00000 129 -6.1795 2.00000 130 -6.1597 2.00000 131 -6.0899 2.00000 132 -6.0658 2.00000 133 -5.3977 2.00000 134 -5.3669 2.00000 135 -5.3100 2.00000 136 -5.2278 2.00000 137 -5.0164 2.00000 138 -4.9807 2.00000 139 -4.8384 2.00000 140 -4.7990 2.00000 141 -4.5055 2.00000 142 -4.5020 2.00000 143 -4.3708 2.00000 144 -4.3138 2.00000 145 -4.2748 2.00000 146 -4.2324 2.00000 147 -3.9471 2.00000 148 -3.9419 2.00000 149 -3.7886 2.00000 150 -3.7743 2.00000 151 -3.7061 2.00000 152 -3.7043 2.00000 153 -3.5116 2.00000 154 -3.4460 2.00000 155 -2.4434 2.00000 156 -2.4141 2.00000 157 -2.2316 2.00000 158 -2.1804 2.00000 159 -1.9564 2.00000 160 -1.9443 2.00000 161 -1.1572 0.00000 162 -0.4449 0.00000 163 0.3448 0.00000 164 0.4631 0.00000 165 0.7404 0.00000 166 1.1821 0.00000 167 1.4947 0.00000 168 1.6433 0.00000 169 1.8133 0.00000 170 1.8561 0.00000 171 2.1897 0.00000 172 2.3476 0.00000 173 2.4733 0.00000 174 2.4828 0.00000 175 2.5956 0.00000 176 2.7315 0.00000 177 2.7833 0.00000 178 2.9153 0.00000 179 3.0827 0.00000 180 3.0897 0.00000 181 3.1315 0.00000 182 3.1637 0.00000 183 3.3017 0.00000 184 3.3768 0.00000 185 3.3896 0.00000 186 3.4769 0.00000 187 3.5327 0.00000 188 3.6726 0.00000 189 3.7883 0.00000 190 3.8249 0.00000 191 3.8992 0.00000 192 4.0393 0.00000 193 4.1969 0.00000 194 4.2331 0.00000 195 4.2955 0.00000 196 4.3684 0.00000 197 4.4367 0.00000 198 4.5193 0.00000 199 4.6100 0.00000 200 4.6395 0.00000 201 4.8005 0.00000 202 4.8102 0.00000 203 4.8790 0.00000 204 4.9914 0.00000 205 5.0268 0.00000 206 5.1114 0.00000 207 5.1244 0.00000 208 5.2193 0.00000 209 5.2836 0.00000 210 5.4028 0.00000 211 5.4238 0.00000 212 5.4757 0.00000 213 5.5389 0.00000 214 5.5636 0.00000 215 5.6414 0.00000 216 5.6434 0.00000 217 5.7475 0.00000 218 5.7888 0.00000 219 5.8049 0.00000 220 5.8394 0.00000 221 5.9004 0.00000 222 5.9318 0.00000 223 6.0216 0.00000 224 6.0329 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5170 2.00000 2 -28.5170 2.00000 3 -26.3521 2.00000 4 -26.3521 2.00000 5 -25.6711 2.00000 6 -25.6711 2.00000 7 -25.5413 2.00000 8 -25.5413 2.00000 9 -25.2238 2.00000 10 -25.2238 2.00000 11 -25.0837 2.00000 12 -25.0837 2.00000 13 -24.6145 2.00000 14 -24.6145 2.00000 15 -24.4278 2.00000 16 -24.4278 2.00000 17 -24.3764 2.00000 18 -24.3764 2.00000 19 -24.3194 2.00000 20 -24.3194 2.00000 21 -24.0901 2.00000 22 -24.0901 2.00000 23 -23.3046 2.00000 24 -23.3046 2.00000 25 -23.1723 2.00000 26 -23.1723 2.00000 27 -22.1661 2.00000 28 -22.1661 2.00000 29 -21.8362 2.00000 30 -21.8362 2.00000 31 -21.5707 2.00000 32 -21.5707 2.00000 33 -21.2503 2.00000 34 -21.2503 2.00000 35 -20.3459 2.00000 36 -20.3459 2.00000 37 -20.2790 2.00000 38 -20.2790 2.00000 39 -20.0651 2.00000 40 -20.0651 2.00000 41 -14.6945 2.00000 42 -14.6945 2.00000 43 -14.1975 2.00000 44 -14.1975 2.00000 45 -13.6259 2.00000 46 -13.6259 2.00000 47 -13.4368 2.00000 48 -13.4368 2.00000 49 -12.9084 2.00000 50 -12.9084 2.00000 51 -12.8112 2.00000 52 -12.8112 2.00000 53 -12.6316 2.00000 54 -12.6316 2.00000 55 -11.9105 2.00000 56 -11.9105 2.00000 57 -11.6481 2.00000 58 -11.6481 2.00000 59 -11.4849 2.00000 60 -11.4849 2.00000 61 -11.2910 2.00000 62 -11.2910 2.00000 63 -10.9334 2.00000 64 -10.9334 2.00000 65 -10.7860 2.00000 66 -10.7860 2.00000 67 -10.7554 2.00000 68 -10.7554 2.00000 69 -10.5712 2.00000 70 -10.5712 2.00000 71 -10.2994 2.00000 72 -10.2994 2.00000 73 -10.0903 2.00000 74 -10.0903 2.00000 75 -10.0231 2.00000 76 -10.0231 2.00000 77 -9.8367 2.00000 78 -9.8367 2.00000 79 -9.7333 2.00000 80 -9.7333 2.00000 81 -9.6957 2.00000 82 -9.6957 2.00000 83 -9.5683 2.00000 84 -9.5683 2.00000 85 -8.9942 2.00000 86 -8.9942 2.00000 87 -8.7009 2.00000 88 -8.7009 2.00000 89 -8.5109 2.00000 90 -8.5109 2.00000 91 -8.4496 2.00000 92 -8.4496 2.00000 93 -8.3290 2.00000 94 -8.3290 2.00000 95 -8.1562 2.00000 96 -8.1562 2.00000 97 -8.0972 2.00000 98 -8.0972 2.00000 99 -8.0162 2.00000 100 -8.0162 2.00000 101 -7.9528 2.00000 102 -7.9528 2.00000 103 -7.8480 2.00000 104 -7.8480 2.00000 105 -7.7593 2.00000 106 -7.7593 2.00000 107 -7.7296 2.00000 108 -7.7296 2.00000 109 -7.5713 2.00000 110 -7.5713 2.00000 111 -7.4864 2.00000 112 -7.4864 2.00000 113 -7.4537 2.00000 114 -7.4537 2.00000 115 -7.0901 2.00000 116 -7.0901 2.00000 117 -6.8719 2.00000 118 -6.8719 2.00000 119 -6.7080 2.00000 120 -6.7080 2.00000 121 -6.6817 2.00000 122 -6.6817 2.00000 123 -6.4450 2.00000 124 -6.4450 2.00000 125 -6.3081 2.00000 126 -6.3081 2.00000 127 -6.2085 2.00000 128 -6.2085 2.00000 129 -6.1522 2.00000 130 -6.1522 2.00000 131 -6.0131 2.00000 132 -6.0131 2.00000 133 -5.3306 2.00000 134 -5.3306 2.00000 135 -5.2684 2.00000 136 -5.2684 2.00000 137 -5.0243 2.00000 138 -5.0243 2.00000 139 -4.8028 2.00000 140 -4.8028 2.00000 141 -4.4879 2.00000 142 -4.4879 2.00000 143 -4.3347 2.00000 144 -4.3347 2.00000 145 -4.2622 2.00000 146 -4.2622 2.00000 147 -3.9372 2.00000 148 -3.9372 2.00000 149 -3.7755 2.00000 150 -3.7755 2.00000 151 -3.7243 2.00000 152 -3.7243 2.00000 153 -3.4820 2.00000 154 -3.4820 2.00000 155 -2.4332 2.00000 156 -2.4332 2.00000 157 -2.2090 2.00000 158 -2.2090 2.00000 159 -1.9485 2.00000 160 -1.9485 2.00000 161 -1.0806 0.00000 162 -1.0806 0.00000 163 0.4088 0.00000 164 0.4088 0.00000 165 1.2333 0.00000 166 1.2333 0.00000 167 1.5767 0.00000 168 1.5767 0.00000 169 1.9106 0.00000 170 1.9106 0.00000 171 2.1672 0.00000 172 2.1672 0.00000 173 2.4857 0.00000 174 2.4857 0.00000 175 2.6513 0.00000 176 2.6513 0.00000 177 2.9028 0.00000 178 2.9028 0.00000 179 3.0110 0.00000 180 3.0110 0.00000 181 3.1107 0.00000 182 3.1107 0.00000 183 3.2332 0.00000 184 3.2332 0.00000 185 3.4345 0.00000 186 3.4345 0.00000 187 3.5933 0.00000 188 3.5933 0.00000 189 3.7175 0.00000 190 3.7175 0.00000 191 3.9266 0.00000 192 3.9266 0.00000 193 4.2801 0.00000 194 4.2801 0.00000 195 4.3861 0.00000 196 4.3861 0.00000 197 4.4956 0.00000 198 4.4956 0.00000 199 4.6150 0.00000 200 4.6150 0.00000 201 4.7809 0.00000 202 4.7809 0.00000 203 4.9393 0.00000 204 4.9393 0.00000 205 4.9999 0.00000 206 4.9999 0.00000 207 5.2019 0.00000 208 5.2019 0.00000 209 5.2280 0.00000 210 5.2280 0.00000 211 5.4496 0.00000 212 5.4496 0.00000 213 5.5310 0.00000 214 5.5310 0.00000 215 5.6174 0.00000 216 5.6174 0.00000 217 5.7104 0.00000 218 5.7104 0.00000 219 5.8366 0.00000 220 5.8366 0.00000 221 5.9170 0.00000 222 5.9170 0.00000 223 5.9765 0.00000 224 5.9765 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.5147 2.00000 3 -26.3528 2.00000 4 -26.3505 2.00000 5 -25.6638 2.00000 6 -25.6532 2.00000 7 -25.5642 2.00000 8 -25.5579 2.00000 9 -25.2207 2.00000 10 -25.2007 2.00000 11 -25.1064 2.00000 12 -25.0971 2.00000 13 -24.6791 2.00000 14 -24.6757 2.00000 15 -24.4300 2.00000 16 -24.4276 2.00000 17 -24.4259 2.00000 18 -24.4169 2.00000 19 -24.2013 2.00000 20 -24.1998 2.00000 21 -24.0801 2.00000 22 -24.0777 2.00000 23 -23.3125 2.00000 24 -23.2980 2.00000 25 -23.1736 2.00000 26 -23.1712 2.00000 27 -22.1644 2.00000 28 -22.1614 2.00000 29 -21.8733 2.00000 30 -21.8630 2.00000 31 -21.5602 2.00000 32 -21.5250 2.00000 33 -21.2711 2.00000 34 -21.2155 2.00000 35 -20.3622 2.00000 36 -20.3296 2.00000 37 -20.2929 2.00000 38 -20.2925 2.00000 39 -20.0830 2.00000 40 -20.0332 2.00000 41 -14.7651 2.00000 42 -14.7181 2.00000 43 -14.2058 2.00000 44 -14.1890 2.00000 45 -13.7456 2.00000 46 -13.7185 2.00000 47 -13.4061 2.00000 48 -13.3619 2.00000 49 -13.0855 2.00000 50 -13.0450 2.00000 51 -12.8105 2.00000 52 -12.7502 2.00000 53 -12.5486 2.00000 54 -12.5471 2.00000 55 -11.8602 2.00000 56 -11.7769 2.00000 57 -11.6855 2.00000 58 -11.6573 2.00000 59 -11.4481 2.00000 60 -11.3250 2.00000 61 -11.3020 2.00000 62 -11.1459 2.00000 63 -10.9830 2.00000 64 -10.9010 2.00000 65 -10.8198 2.00000 66 -10.8153 2.00000 67 -10.7670 2.00000 68 -10.6619 2.00000 69 -10.6061 2.00000 70 -10.4443 2.00000 71 -10.2471 2.00000 72 -10.2216 2.00000 73 -10.0843 2.00000 74 -10.0818 2.00000 75 -10.0374 2.00000 76 -9.9899 2.00000 77 -9.9773 2.00000 78 -9.9437 2.00000 79 -9.7272 2.00000 80 -9.6882 2.00000 81 -9.6867 2.00000 82 -9.6733 2.00000 83 -9.5388 2.00000 84 -9.5275 2.00000 85 -9.0758 2.00000 86 -9.0236 2.00000 87 -8.7517 2.00000 88 -8.7398 2.00000 89 -8.6178 2.00000 90 -8.5549 2.00000 91 -8.3961 2.00000 92 -8.3702 2.00000 93 -8.2905 2.00000 94 -8.2854 2.00000 95 -8.1733 2.00000 96 -8.1703 2.00000 97 -8.1051 2.00000 98 -8.1022 2.00000 99 -8.0598 2.00000 100 -8.0495 2.00000 101 -7.9856 2.00000 102 -7.9716 2.00000 103 -7.8828 2.00000 104 -7.8500 2.00000 105 -7.7732 2.00000 106 -7.7552 2.00000 107 -7.6667 2.00000 108 -7.6582 2.00000 109 -7.5909 2.00000 110 -7.5667 2.00000 111 -7.5574 2.00000 112 -7.4736 2.00000 113 -7.4570 2.00000 114 -7.4106 2.00000 115 -7.1773 2.00000 116 -7.0292 2.00000 117 -6.9816 2.00000 118 -6.7625 2.00000 119 -6.7365 2.00000 120 -6.7209 2.00000 121 -6.6767 2.00000 122 -6.6420 2.00000 123 -6.4698 2.00000 124 -6.3806 2.00000 125 -6.3523 2.00000 126 -6.2821 2.00000 127 -6.2632 2.00000 128 -6.2219 2.00000 129 -6.1805 2.00000 130 -6.1701 2.00000 131 -6.0785 2.00000 132 -6.0684 2.00000 133 -5.4278 2.00000 134 -5.3399 2.00000 135 -5.2978 2.00000 136 -5.2043 2.00000 137 -5.0206 2.00000 138 -4.9608 2.00000 139 -4.8490 2.00000 140 -4.8312 2.00000 141 -4.5379 2.00000 142 -4.4290 2.00000 143 -4.3957 2.00000 144 -4.3330 2.00000 145 -4.2546 2.00000 146 -4.2360 2.00000 147 -3.9482 2.00000 148 -3.9329 2.00000 149 -3.8264 2.00000 150 -3.7480 2.00000 151 -3.7184 2.00000 152 -3.7147 2.00000 153 -3.4942 2.00000 154 -3.4442 2.00000 155 -2.4539 2.00000 156 -2.4134 2.00000 157 -2.2397 2.00000 158 -2.1664 2.00000 159 -1.9569 2.00000 160 -1.9396 2.00000 161 -0.8845 0.00000 162 -0.7464 0.00000 163 0.2252 0.00000 164 0.3148 0.00000 165 0.9418 0.00000 166 1.0796 0.00000 167 1.5333 0.00000 168 1.6935 0.00000 169 2.0600 0.00000 170 2.1008 0.00000 171 2.1674 0.00000 172 2.2998 0.00000 173 2.4701 0.00000 174 2.5630 0.00000 175 2.6639 0.00000 176 2.6765 0.00000 177 2.8275 0.00000 178 2.9255 0.00000 179 3.0036 0.00000 180 3.1219 0.00000 181 3.1437 0.00000 182 3.1675 0.00000 183 3.2548 0.00000 184 3.2649 0.00000 185 3.3403 0.00000 186 3.4428 0.00000 187 3.5800 0.00000 188 3.6117 0.00000 189 3.7025 0.00000 190 3.7105 0.00000 191 3.8982 0.00000 192 3.9179 0.00000 193 4.1639 0.00000 194 4.1663 0.00000 195 4.3217 0.00000 196 4.4015 0.00000 197 4.4912 0.00000 198 4.5046 0.00000 199 4.6627 0.00000 200 4.6911 0.00000 201 4.7988 0.00000 202 4.8352 0.00000 203 4.8506 0.00000 204 4.9716 0.00000 205 4.9978 0.00000 206 5.0082 0.00000 207 5.0607 0.00000 208 5.1913 0.00000 209 5.2535 0.00000 210 5.3452 0.00000 211 5.4139 0.00000 212 5.4857 0.00000 213 5.5921 0.00000 214 5.6052 0.00000 215 5.6465 0.00000 216 5.6592 0.00000 217 5.6930 0.00000 218 5.7216 0.00000 219 5.7673 0.00000 220 5.8423 0.00000 221 5.8798 0.00000 222 5.8861 0.00000 223 5.9434 0.00000 224 6.0054 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.007 -0.003 9.685 30.972 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.007 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.010 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.010 0.096 -0.009 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.009 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289036 Edisp (eV): -5.32026 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78905.25394 79317.19741-85829.29715 -394.92078 385.05126 323.91432 Hartree 83689.28739 84027.41411-78068.47840 -202.45054 186.71322 188.13231 E(xc) -1470.72551 -1470.06844 -1473.71252 -0.95192 1.04333 0.87025 Local ************************159533.33956 560.61249 -532.19555 -484.94611 n-local -842.99825 -835.40021 -856.96600 -2.87248 0.80825 1.11110 augment 207.32952 208.65046 219.89997 2.36573 -2.57321 -1.65839 Kinetic 6071.51051 6076.99045 6265.08064 38.92176 -38.62958 -28.28504 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73950 -6.50567 -5.86742 0.09082 -0.10596 -0.01380 ------------------------------------------------------------------------------------- Total 3.13267 0.71986 -3.26266 0.79508 0.11177 -0.87535 in kB 2.70413 0.62138 -2.81633 0.68632 0.09648 -0.75561 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.130E+01 0.146E+03 -.259E+01 -.828E+00 -.147E+03 -.599E+00 -.499E+00 0.146E+01 -.229E-03 0.989E-04 0.672E-03 0.322E+01 0.130E+01 0.146E+03 -.259E+01 -.828E+00 -.147E+03 -.599E+00 -.499E+00 0.146E+01 -.229E-03 0.989E-04 0.672E-03 -.466E+00 0.892E+00 -.280E+03 0.228E+00 -.149E+01 0.279E+03 0.251E+00 0.611E+00 0.109E+01 -.198E-03 -.186E-04 -.851E-03 -.466E+00 0.892E+00 -.280E+03 0.228E+00 -.149E+01 0.279E+03 0.251E+00 0.611E+00 0.109E+01 -.198E-03 -.186E-04 -.851E-03 -.913E+01 -.652E+01 -.290E+03 0.781E+01 0.805E+01 0.284E+03 0.131E+01 -.153E+01 0.591E+01 0.262E-03 -.252E-03 -.172E-02 0.532E+01 0.301E+01 0.993E+03 -.650E+01 -.589E+01 -.999E+03 0.116E+01 0.286E+01 0.611E+01 -.101E-02 0.874E-03 0.294E-02 -.913E+01 -.652E+01 -.290E+03 0.781E+01 0.805E+01 0.284E+03 0.131E+01 -.153E+01 0.591E+01 0.262E-03 -.252E-03 -.172E-02 0.532E+01 0.301E+01 0.993E+03 -.650E+01 -.589E+01 -.999E+03 0.116E+01 0.286E+01 0.611E+01 -.101E-02 0.874E-03 0.294E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.988E+01 -.685E-03 -.212E-03 -.901E-03 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.189E+02 -.277E-02 0.240E-02 0.272E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.219E+02 0.988E+01 -.685E-03 -.212E-03 -.901E-03 0.212E+03 -.143E+03 0.113E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.189E+02 -.277E-02 0.240E-02 0.272E-02 -.136E+02 -.881E+02 -.862E+03 0.153E+02 0.988E+02 0.893E+03 -.168E+01 -.107E+02 -.305E+02 0.648E-03 -.113E-02 -.135E-02 -.148E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.421E+02 0.330E+02 0.948E-03 -.283E-02 0.120E-02 -.136E+02 -.881E+02 -.862E+03 0.153E+02 0.988E+02 0.893E+03 -.168E+01 -.107E+02 -.305E+02 0.648E-03 -.113E-02 -.135E-02 -.148E+02 0.234E+03 0.125E+04 0.179E+02 -.276E+03 -.128E+04 -.305E+01 0.421E+02 0.330E+02 0.948E-03 -.283E-02 0.120E-02 0.517E+01 -.204E+03 0.311E+02 -.705E+01 0.245E+03 -.616E+02 0.190E+01 -.411E+02 0.305E+02 0.797E-03 -.484E-03 -.136E-03 0.611E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.293E+02 -.242E-03 -.420E-03 0.400E-02 0.517E+01 -.204E+03 0.311E+02 -.705E+01 0.245E+03 -.616E+02 0.190E+01 -.411E+02 0.305E+02 0.797E-03 -.484E-03 -.136E-03 0.611E+02 0.985E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.293E+02 -.242E-03 -.420E-03 0.400E-02 0.175E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.836E+01 0.434E-03 0.272E-03 -.242E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.716E+01 0.854E-03 0.988E-03 0.395E-02 0.175E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.836E+01 0.434E-03 0.272E-03 -.242E-02 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.716E+01 0.854E-03 0.988E-03 0.395E-02 -.717E+01 -.164E+02 0.198E+03 -.714E+01 0.105E+02 -.233E+03 0.143E+02 0.591E+01 0.353E+02 -.381E-03 0.130E-02 0.689E-03 0.174E+02 0.301E+02 0.597E+03 -.849E+01 -.415E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.214E-02 -.240E-02 0.250E-02 -.717E+01 -.164E+02 0.198E+03 -.714E+01 0.105E+02 -.233E+03 0.143E+02 0.591E+01 0.353E+02 -.381E-03 0.130E-02 0.689E-03 0.174E+02 0.301E+02 0.597E+03 -.849E+01 -.415E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 0.214E-02 -.240E-02 0.250E-02 -.358E+02 0.398E+02 0.936E+02 0.715E+02 -.501E+02 -.737E+02 -.356E+02 0.102E+02 -.199E+02 0.177E-02 -.354E-02 0.872E-03 0.453E+02 -.550E+02 0.736E+03 -.684E+02 0.626E+02 -.725E+03 0.231E+02 -.753E+01 -.113E+02 0.925E-03 0.169E-02 0.233E-02 -.358E+02 0.398E+02 0.936E+02 0.715E+02 -.501E+02 -.737E+02 -.356E+02 0.102E+02 -.199E+02 0.177E-02 -.354E-02 0.872E-03 0.453E+02 -.550E+02 0.736E+03 -.684E+02 0.626E+02 -.725E+03 0.231E+02 -.753E+01 -.113E+02 0.925E-03 0.169E-02 0.233E-02 0.546E+02 -.289E+02 0.173E+03 -.756E+02 0.385E+02 -.142E+03 0.209E+02 -.961E+01 -.307E+02 0.131E-02 0.244E-02 0.116E-02 -.575E+02 -.964E+01 0.518E+03 0.436E+02 -.351E+01 -.491E+03 0.138E+02 0.131E+02 -.265E+02 0.157E-02 0.671E-03 0.332E-02 0.546E+02 -.289E+02 0.173E+03 -.756E+02 0.385E+02 -.142E+03 0.209E+02 -.961E+01 -.307E+02 0.131E-02 0.244E-02 0.116E-02 -.575E+02 -.964E+01 0.518E+03 0.436E+02 -.351E+01 -.491E+03 0.138E+02 0.131E+02 -.265E+02 0.157E-02 0.671E-03 0.332E-02 0.219E+01 -.701E+01 -.758E+03 -.200E+02 0.872E+01 0.786E+03 0.178E+02 -.171E+01 -.281E+02 -.233E-02 0.170E-02 -.310E-02 0.333E+02 0.684E+01 -.109E+04 -.540E+02 0.951E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.186E-02 -.316E-02 -.241E-02 0.219E+01 -.701E+01 -.758E+03 -.200E+02 0.872E+01 0.786E+03 0.178E+02 -.171E+01 -.281E+02 -.233E-02 0.170E-02 -.310E-02 0.333E+02 0.684E+01 -.109E+04 -.540E+02 0.951E+01 0.111E+04 0.207E+02 -.164E+02 -.280E+02 -.186E-02 -.316E-02 -.241E-02 0.258E+01 0.353E+00 -.785E+03 0.141E+02 0.234E+01 0.811E+03 -.167E+02 -.269E+01 -.267E+02 0.479E-04 -.156E-03 -.235E-02 -.334E+02 0.967E+01 -.108E+04 0.555E+02 0.789E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 -.232E-02 0.125E-03 -.279E-02 0.258E+01 0.353E+00 -.785E+03 0.141E+02 0.234E+01 0.811E+03 -.167E+02 -.269E+01 -.267E+02 0.479E-04 -.156E-03 -.235E-02 -.334E+02 0.967E+01 -.108E+04 0.555E+02 0.789E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 -.232E-02 0.125E-03 -.279E-02 -.329E+02 -.296E+02 -.110E+04 0.600E+02 0.325E+02 0.107E+04 -.271E+02 -.295E+01 0.323E+02 -.564E-02 0.557E-02 -.424E-02 0.557E+01 -.837E+01 -.395E+03 -.428E+01 0.237E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.315E-02 0.886E-03 -.224E-02 -.329E+02 -.296E+02 -.110E+04 0.600E+02 0.325E+02 0.107E+04 -.271E+02 -.295E+01 0.323E+02 -.564E-02 0.557E-02 -.424E-02 0.557E+01 -.837E+01 -.395E+03 -.428E+01 0.237E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.315E-02 0.886E-03 -.224E-02 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.594E+02 0.294E+02 0.185E+01 -.636E+01 -.507E+01 -.145E-03 0.148E-03 0.245E-04 0.178E+01 0.121E+02 0.173E+03 -.683E-01 -.149E+02 -.177E+03 -.173E+01 0.285E+01 0.443E+01 0.481E-04 -.252E-03 0.371E-03 0.106E+02 -.530E+02 -.243E+02 -.124E+02 0.594E+02 0.294E+02 0.185E+01 -.636E+01 -.507E+01 -.145E-03 0.148E-03 0.245E-04 0.178E+01 0.121E+02 0.173E+03 -.683E-01 -.149E+02 -.177E+03 -.173E+01 0.285E+01 0.443E+01 0.481E-04 -.252E-03 0.371E-03 -.493E+02 0.307E+02 -.492E+01 0.554E+02 -.351E+02 0.829E+01 -.613E+01 0.442E+01 -.335E+01 0.845E-04 -.113E-03 0.446E-04 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.225E+01 -.114E-03 -.117E-03 0.630E-03 -.493E+02 0.307E+02 -.492E+01 0.554E+02 -.351E+02 0.829E+01 -.613E+01 0.442E+01 -.335E+01 0.845E-04 -.113E-03 0.446E-04 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.225E+01 -.114E-03 -.117E-03 0.630E-03 0.564E+02 0.504E+02 0.584E+02 -.624E+02 -.554E+02 -.614E+02 0.601E+01 0.497E+01 0.301E+01 0.312E-03 0.596E-04 0.300E-03 -.351E+02 -.238E+02 0.113E+03 0.412E+02 0.276E+02 -.113E+03 -.610E+01 -.383E+01 -.322E+00 -.597E-04 0.473E-04 0.493E-03 0.564E+02 0.504E+02 0.584E+02 -.624E+02 -.554E+02 -.614E+02 0.601E+01 0.497E+01 0.301E+01 0.312E-03 0.596E-04 0.300E-03 -.351E+02 -.238E+02 0.113E+03 0.412E+02 0.276E+02 -.113E+03 -.610E+01 -.383E+01 -.322E+00 -.597E-04 0.473E-04 0.493E-03 0.257E+02 -.589E+02 0.220E+02 -.286E+02 0.663E+02 -.225E+02 0.290E+01 -.738E+01 0.555E+00 0.178E-03 -.270E-03 0.176E-03 -.933E+01 0.228E+02 0.190E+03 0.998E+01 -.283E+02 -.195E+03 -.636E+00 0.552E+01 0.471E+01 -.119E-03 0.348E-04 0.562E-03 0.257E+02 -.589E+02 0.220E+02 -.286E+02 0.663E+02 -.225E+02 0.290E+01 -.738E+01 0.555E+00 0.178E-03 -.270E-03 0.176E-03 -.933E+01 0.228E+02 0.190E+03 0.998E+01 -.283E+02 -.195E+03 -.636E+00 0.552E+01 0.471E+01 -.119E-03 0.348E-04 0.562E-03 -.686E+02 -.183E+02 0.728E+02 0.759E+02 0.196E+02 -.758E+02 -.730E+01 -.127E+01 0.298E+01 0.171E-03 0.713E-04 0.182E-03 0.592E+00 -.261E+01 0.161E+03 -.391E+01 0.315E+01 -.166E+03 0.333E+01 -.542E+00 0.467E+01 0.354E-03 0.264E-04 0.972E-03 -.686E+02 -.183E+02 0.728E+02 0.759E+02 0.196E+02 -.758E+02 -.730E+01 -.127E+01 0.298E+01 0.171E-03 0.713E-04 0.182E-03 0.592E+00 -.261E+01 0.161E+03 -.391E+01 0.315E+01 -.166E+03 0.333E+01 -.542E+00 0.467E+01 0.354E-03 0.264E-04 0.972E-03 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.303E+02 -.859E+02 0.215E+01 0.381E+01 0.381E+01 -.188E-03 0.288E-04 0.119E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.297E-03 -.100E-03 0.512E-03 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.303E+02 -.859E+02 0.215E+01 0.381E+01 0.381E+01 -.188E-03 0.288E-04 0.119E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.297E-03 -.100E-03 0.512E-03 0.261E+01 -.207E+02 -.406E+02 -.377E+01 0.250E+02 0.349E+02 0.116E+01 -.424E+01 0.568E+01 -.367E-05 0.596E-04 -.140E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.326E+00 0.717E+01 0.251E+01 0.416E-06 -.602E-04 -.272E-03 0.261E+01 -.207E+02 -.406E+02 -.377E+01 0.250E+02 0.349E+02 0.116E+01 -.424E+01 0.568E+01 -.367E-05 0.596E-04 -.140E-03 0.162E+02 0.625E+02 -.148E+03 -.165E+02 -.697E+02 0.146E+03 0.326E+00 0.717E+01 0.251E+01 0.416E-06 -.602E-04 -.272E-03 -.493E+02 0.137E+02 -.105E+03 0.556E+02 -.177E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 0.383E-04 0.175E-03 -.404E-03 -.509E+02 -.200E+02 -.149E+03 0.573E+02 0.224E+02 0.146E+03 -.631E+01 -.245E+01 0.312E+01 0.230E-03 -.176E-03 -.395E-03 -.493E+02 0.137E+02 -.105E+03 0.556E+02 -.177E+02 0.103E+03 -.621E+01 0.397E+01 0.139E+01 0.383E-04 0.175E-03 -.404E-03 -.509E+02 -.200E+02 -.149E+03 0.573E+02 0.224E+02 0.146E+03 -.631E+01 -.245E+01 0.312E+01 0.230E-03 -.176E-03 -.395E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.197E+02 0.104E+03 0.600E+01 0.401E+01 0.152E+01 -.142E-03 -.198E-03 -.316E-03 0.522E+02 -.176E+02 -.147E+03 -.587E+02 0.200E+02 0.144E+03 0.651E+01 -.235E+01 0.316E+01 0.581E-04 -.284E-04 -.340E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.197E+02 0.104E+03 0.600E+01 0.401E+01 0.152E+01 -.142E-03 -.198E-03 -.316E-03 0.522E+02 -.176E+02 -.147E+03 -.587E+02 0.200E+02 0.144E+03 0.651E+01 -.235E+01 0.316E+01 0.581E-04 -.284E-04 -.340E-03 -.294E+01 -.140E+02 -.478E+02 0.404E+01 0.178E+02 0.426E+02 -.112E+01 -.381E+01 0.525E+01 0.875E-04 0.111E-03 -.437E-03 -.133E+02 0.660E+02 -.153E+03 0.133E+02 -.735E+02 0.151E+03 -.934E-01 0.749E+01 0.209E+01 -.547E-04 0.546E-04 -.431E-03 -.294E+01 -.140E+02 -.478E+02 0.404E+01 0.178E+02 0.426E+02 -.112E+01 -.381E+01 0.525E+01 0.875E-04 0.111E-03 -.437E-03 -.133E+02 0.660E+02 -.153E+03 0.133E+02 -.735E+02 0.151E+03 -.934E-01 0.749E+01 0.209E+01 -.547E-04 0.546E-04 -.431E-03 0.571E+02 -.579E+02 -.208E+03 -.629E+02 0.637E+02 0.210E+03 0.581E+01 -.580E+01 -.189E+01 0.125E-04 -.169E-03 -.508E-03 0.388E+02 0.108E+02 -.333E+01 -.455E+02 -.124E+02 -.760E+00 0.665E+01 0.158E+01 0.406E+01 -.440E-04 0.948E-04 -.155E-03 0.571E+02 -.579E+02 -.208E+03 -.629E+02 0.637E+02 0.210E+03 0.581E+01 -.580E+01 -.189E+01 0.125E-04 -.169E-03 -.508E-03 0.388E+02 0.108E+02 -.333E+01 -.455E+02 -.124E+02 -.760E+00 0.665E+01 0.158E+01 0.406E+01 -.440E-04 0.948E-04 -.155E-03 -.514E+01 0.531E+02 -.247E+03 0.564E+01 -.588E+02 0.253E+03 -.514E+00 0.574E+01 -.620E+01 0.864E-04 -.221E-03 -.170E-03 -.333E+02 0.223E+02 -.607E+01 0.396E+02 -.250E+02 0.217E+01 -.633E+01 0.271E+01 0.387E+01 -.364E-04 -.323E-04 -.249E-03 -.514E+01 0.531E+02 -.247E+03 0.564E+01 -.588E+02 0.253E+03 -.514E+00 0.574E+01 -.620E+01 0.864E-04 -.221E-03 -.170E-03 -.333E+02 0.223E+02 -.607E+01 0.396E+02 -.250E+02 0.217E+01 -.633E+01 0.271E+01 0.387E+01 -.364E-04 -.323E-04 -.249E-03 ----------------------------------------------------------------------------------------------- 0.618E+00 0.356E+02 0.150E+03 0.995E-13 -.597E-12 -.938E-12 -.588E+00 -.356E+02 -.150E+03 -.173E-01 0.720E-02 0.481E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20132 -0.13315 15.14025 0.032492 -0.011647 -0.011591 3.40392 4.81714 15.14025 0.032492 -0.011647 -0.011591 6.93145 9.13881 21.22267 0.009843 0.000821 -0.005081 3.32622 4.18851 21.22267 0.009843 0.000821 -0.005081 3.23689 8.19406 19.00982 -0.008817 -0.004492 -0.013982 3.84495 1.51104 12.63041 -0.016671 -0.019439 0.019504 6.84212 3.24377 19.00982 -0.008817 -0.004492 -0.013982 0.23971 6.46134 12.63041 -0.016671 -0.019439 0.019504 0.87465 2.45247 18.78877 -0.009997 0.023967 0.003766 6.35130 7.39756 12.30800 0.033285 -0.029006 0.007602 4.47989 7.40276 18.78877 -0.009997 0.023967 0.003766 2.74607 2.44726 12.30800 0.033285 -0.029006 0.007602 3.31519 8.73589 20.48388 0.007593 0.004350 -0.006326 3.93108 0.35205 11.77608 -0.000319 0.031563 0.027231 6.92043 3.78559 20.48388 0.007593 0.004350 -0.006326 0.32585 5.30235 11.77608 -0.000319 0.031563 0.027231 3.11167 9.34546 18.14518 0.017767 0.001542 0.008122 3.59761 0.99384 14.10288 0.009367 0.007909 -0.038357 6.71691 4.39517 18.14518 0.017767 0.001542 0.008122 -0.00762 5.94413 14.10288 0.009367 0.007909 -0.038357 2.07119 7.28109 18.94467 -0.015001 -0.009411 0.003672 5.14606 2.27891 12.70834 -0.000041 -0.000710 -0.010548 5.67643 2.33080 18.94467 -0.015001 -0.009411 0.003672 1.54082 7.22920 12.70834 -0.000041 -0.000710 -0.010548 1.13980 0.61683 16.57304 0.001819 -0.000016 -0.004889 5.44824 8.78404 14.21051 -0.012792 0.005250 -0.012424 4.74503 5.56712 16.57304 0.001819 -0.000016 -0.004889 1.84300 3.83375 14.21051 -0.012792 0.005250 -0.012424 1.86696 5.13987 16.64112 0.022953 0.023184 0.016581 4.91432 4.60521 13.88152 -0.006180 -0.004001 -0.000321 5.47220 0.18957 16.64112 0.022953 0.023184 0.016581 1.30908 9.55550 13.88152 -0.006180 -0.004001 -0.000321 0.54569 7.71699 15.88411 -0.009725 -0.023192 -0.017478 6.72223 1.88365 14.65274 -0.005166 -0.004964 0.010673 4.15092 2.76670 15.88411 -0.009725 -0.023192 -0.017478 3.11700 6.83394 14.65274 -0.005166 -0.004964 0.010673 1.25565 0.58687 20.65530 0.023204 -0.012174 -0.012580 1.23521 7.87917 21.99180 -0.012325 0.002559 0.002758 4.86089 5.53717 20.65530 0.023204 -0.012174 -0.012580 4.84045 2.92887 21.99180 -0.012325 0.002559 0.002758 1.75477 5.50407 20.76075 -0.012972 -0.002092 0.013575 1.82736 2.91818 21.98110 -0.000477 0.005660 0.006645 5.36000 0.55378 20.76075 -0.012972 -0.002092 0.013575 5.43259 7.86847 21.98110 -0.000477 0.005660 0.006645 3.41275 5.12950 23.14790 -0.018567 0.010144 0.004902 3.29518 3.38719 19.39059 0.002733 -0.001915 -0.000704 7.01798 0.17921 23.14790 -0.018567 0.010144 0.004902 6.90041 8.33748 19.39059 0.002733 -0.001915 -0.000704 0.93625 1.34894 17.18157 -0.000665 0.004044 0.002191 5.78145 8.24753 13.37518 -0.011435 0.020115 0.010868 4.54148 6.29924 17.18157 -0.000665 0.004044 0.002191 2.17621 3.29723 13.37518 -0.011435 0.020115 0.010868 1.86082 0.10601 16.98919 0.004126 -0.003141 0.001137 4.76276 9.43779 13.91168 0.028921 -0.027411 -0.000846 5.46606 5.05630 16.98919 0.004126 -0.003141 0.001137 1.15753 4.48749 13.91168 0.028921 -0.027411 -0.000846 1.15417 4.57532 16.28828 -0.027226 -0.020509 -0.014679 5.76848 5.12677 13.91904 -0.001431 0.011782 0.006131 4.75941 9.52562 16.28828 -0.027226 -0.020509 -0.014679 2.16325 0.17648 13.91904 -0.001431 0.011782 0.006131 1.49131 6.04994 16.56126 -0.000912 -0.003636 0.002470 5.01592 3.83922 13.24351 -0.004834 0.006866 0.000568 5.09655 1.09965 16.56126 -0.000912 -0.003636 0.002470 1.41068 8.78952 13.24351 -0.004834 0.006866 0.000568 1.44684 7.86933 15.51346 -0.006797 0.002025 0.000632 6.12185 1.99316 13.80887 -0.010185 -0.007379 -0.001212 5.05208 2.91904 15.51346 -0.006797 0.002025 0.000632 2.51661 6.94346 13.80887 -0.010185 -0.007379 -0.001212 0.18974 7.03159 15.18066 0.022918 0.016851 0.020750 0.34342 2.36399 14.44363 0.022467 0.007201 0.005401 3.79497 2.08129 15.18066 0.022918 0.016851 0.020750 3.94865 7.31429 14.44363 0.022467 0.007201 0.005401 1.10091 1.17803 19.85509 -0.004464 0.006282 0.013816 1.20090 6.94522 21.65104 -0.002549 -0.000719 0.000789 4.70615 6.12832 19.85509 -0.004464 0.006282 0.013816 4.80614 1.99492 21.65104 -0.002549 -0.000719 0.000789 2.07767 0.05907 20.45862 -0.013132 0.002669 0.006889 2.07823 8.19779 21.56110 -0.006444 -0.000864 -0.003794 5.68291 5.00937 20.45862 -0.013132 0.002669 0.006889 5.68346 3.24749 21.56110 -0.006444 -0.000864 -0.003794 0.94535 4.95912 20.54466 -0.015782 -0.002839 -0.006709 0.97890 3.21652 21.55699 0.001736 -0.004027 -0.001785 4.55059 0.00883 20.54466 -0.015782 -0.002839 -0.006709 4.58414 8.16681 21.55699 0.001736 -0.004027 -0.001785 1.91943 6.09905 19.94800 0.005003 0.012580 -0.019333 1.83524 1.96771 21.70081 -0.007410 -0.007888 -0.007162 5.52466 1.14876 19.94800 0.005003 0.012580 -0.019333 5.44047 6.91800 21.70081 -0.007410 -0.007888 -0.007162 2.73228 5.78297 23.38663 0.007600 0.001013 -0.021421 2.47491 3.18232 18.88352 -0.003722 -0.002027 0.001691 6.33751 0.83267 23.38663 0.007600 0.001013 -0.021421 6.08014 8.13262 18.88352 -0.003722 -0.002027 0.001691 -0.15702 -0.46759 23.87309 -0.009659 -0.005877 0.014554 0.47687 7.99363 18.90318 0.001868 0.000999 -0.001698 3.44821 4.48271 23.87309 -0.009659 -0.005877 0.014554 4.08210 3.04333 18.90318 0.001868 0.000999 -0.001698 ----------------------------------------------------------------------------------- total drift: 0.012614 -0.006530 0.000113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7918154604 eV energy without entropy= -504.7918154602 energy(sigma->0) = -504.79181546 d Force = 0.5709379E-03[ 0.346E-03, 0.796E-03] d Energy = 0.6106636E-03-0.397E-04 d Force =-0.1063257E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1063257E+02 0.243E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6046268E-02 (-0.2271838E+00) number of electron 320.0000001 magnetization augmentation part 24.2885977 magnetization free energy = -0.499465517332E+03 energy without entropy= -0.499465517331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4422709E-02 (-0.4828494E-02) number of electron 320.0000001 magnetization augmentation part 24.2894811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.0049 free energy = -0.499469940041E+03 energy without entropy= -0.499469940040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2832918E-03 (-0.1043172E-03) number of electron 320.0000001 magnetization augmentation part 24.2889961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 0.9708 1.9666 free energy = -0.499469656749E+03 energy without entropy= -0.499469656749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1192099E-04 (-0.9857892E-04) number of electron 320.0000001 magnetization augmentation part 24.2887298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.0888 0.9837 0.9837 free energy = -0.499469644828E+03 energy without entropy= -0.499469644828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1450189E-04 (-0.2336749E-04) number of electron 320.0000001 magnetization augmentation part 24.2886833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.3597 1.0640 1.0640 0.8193 free energy = -0.499469630326E+03 energy without entropy= -0.499469630326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7385373E-05 (-0.3061612E-05) number of electron 320.0000001 magnetization augmentation part 24.2886833 magnetization free energy = -0.499469637711E+03 energy without entropy= -0.499469637711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6404 2 -41.6404 3 -44.6139 4 -44.6139 5-100.0836 6 -96.0446 7-100.0836 8 -96.0446 9 -79.8480 10 -75.7123 11 -79.8480 12 -75.7123 13 -80.1848 14 -75.2990 15 -80.1848 16 -75.2990 17 -79.4202 18 -76.1916 19 -79.4202 20 -76.1916 21 -79.7670 22 -75.9510 23 -79.7670 24 -75.9510 25 -78.5476 26 -77.0886 27 -78.5476 28 -77.0886 29 -78.4618 30 -76.6394 31 -78.4618 32 -76.6394 33 -77.5481 34 -77.3105 35 -77.5481 36 -77.3105 37 -80.7513 38 -80.7388 39 -80.7513 40 -80.7388 41 -80.7154 42 -80.5765 43 -80.7154 44 -80.5765 45 -81.6525 46 -79.9022 47 -81.6525 48 -79.9022 49 -42.4963 50 -39.3648 51 -42.4963 52 -39.3648 53 -42.3174 54 -40.5173 55 -42.3174 56 -40.5173 57 -42.3328 58 -39.8410 59 -42.3328 60 -39.8410 61 -41.9436 62 -39.7538 63 -41.9436 64 -39.7538 65 -41.3650 66 -39.7194 67 -41.3650 68 -39.7194 69 -40.0053 70 -41.0555 71 -40.0053 72 -41.0555 73 -43.7646 74 -44.1856 75 -43.7646 76 -44.1856 77 -44.1160 78 -44.1136 79 -44.1160 80 -44.1136 81 -44.0421 82 -44.0805 83 -44.0421 84 -44.0805 85 -43.4671 86 -44.0787 87 -43.4671 88 -44.0787 89 -45.4951 90 -43.3030 91 -45.4951 92 -43.3030 93 -45.4828 94 -43.2465 95 -45.4828 96 -43.2465 E-fermi : -1.7130 XC(G=0): -4.2359 alpha+bet : -3.1374 Fermi energy: -1.7130278400 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5335 2.00000 2 -28.5156 2.00000 3 -26.3560 2.00000 4 -26.3465 2.00000 5 -25.7253 2.00000 6 -25.6273 2.00000 7 -25.5267 2.00000 8 -25.4459 2.00000 9 -25.4267 2.00000 10 -25.1939 2.00000 11 -25.0757 2.00000 12 -25.0272 2.00000 13 -24.6260 2.00000 14 -24.6204 2.00000 15 -24.4340 2.00000 16 -24.4117 2.00000 17 -24.3922 2.00000 18 -24.3742 2.00000 19 -24.3362 2.00000 20 -24.3207 2.00000 21 -24.1476 2.00000 22 -24.0455 2.00000 23 -23.3225 2.00000 24 -23.2965 2.00000 25 -23.1875 2.00000 26 -23.1834 2.00000 27 -22.1651 2.00000 28 -22.1633 2.00000 29 -21.8499 2.00000 30 -21.8444 2.00000 31 -21.6190 2.00000 32 -21.5351 2.00000 33 -21.3015 2.00000 34 -21.1900 2.00000 35 -20.3717 2.00000 36 -20.3017 2.00000 37 -20.2951 2.00000 38 -20.2643 2.00000 39 -20.1081 2.00000 40 -20.0387 2.00000 41 -14.8416 2.00000 42 -14.4505 2.00000 43 -14.2062 2.00000 44 -14.1824 2.00000 45 -13.8606 2.00000 46 -13.7338 2.00000 47 -13.4726 2.00000 48 -13.1431 2.00000 49 -12.9591 2.00000 50 -12.8451 2.00000 51 -12.8389 2.00000 52 -12.8188 2.00000 53 -12.6091 2.00000 54 -12.5784 2.00000 55 -12.0628 2.00000 56 -11.8586 2.00000 57 -11.7800 2.00000 58 -11.6421 2.00000 59 -11.5860 2.00000 60 -11.3360 2.00000 61 -11.3085 2.00000 62 -11.2261 2.00000 63 -11.0539 2.00000 64 -10.8980 2.00000 65 -10.8330 2.00000 66 -10.7220 2.00000 67 -10.7203 2.00000 68 -10.7104 2.00000 69 -10.5908 2.00000 70 -10.4846 2.00000 71 -10.4075 2.00000 72 -10.2473 2.00000 73 -10.1747 2.00000 74 -10.0605 2.00000 75 -10.0380 2.00000 76 -10.0235 2.00000 77 -9.9833 2.00000 78 -9.7740 2.00000 79 -9.7608 2.00000 80 -9.7514 2.00000 81 -9.7352 2.00000 82 -9.6155 2.00000 83 -9.6079 2.00000 84 -9.4766 2.00000 85 -9.1777 2.00000 86 -8.8830 2.00000 87 -8.7289 2.00000 88 -8.6882 2.00000 89 -8.5123 2.00000 90 -8.4877 2.00000 91 -8.4841 2.00000 92 -8.3630 2.00000 93 -8.3592 2.00000 94 -8.3201 2.00000 95 -8.2184 2.00000 96 -8.1746 2.00000 97 -8.0979 2.00000 98 -8.0961 2.00000 99 -7.9814 2.00000 100 -7.9701 2.00000 101 -7.9110 2.00000 102 -7.9082 2.00000 103 -7.8976 2.00000 104 -7.8442 2.00000 105 -7.8217 2.00000 106 -7.8216 2.00000 107 -7.7528 2.00000 108 -7.7439 2.00000 109 -7.7272 2.00000 110 -7.5311 2.00000 111 -7.5236 2.00000 112 -7.4892 2.00000 113 -7.4624 2.00000 114 -7.3205 2.00000 115 -7.1490 2.00000 116 -6.9439 2.00000 117 -6.8037 2.00000 118 -6.7853 2.00000 119 -6.7693 2.00000 120 -6.7247 2.00000 121 -6.7131 2.00000 122 -6.6805 2.00000 123 -6.4961 2.00000 124 -6.4932 2.00000 125 -6.3406 2.00000 126 -6.3271 2.00000 127 -6.2376 2.00000 128 -6.2367 2.00000 129 -6.1878 2.00000 130 -6.0539 2.00000 131 -6.0431 2.00000 132 -5.9816 2.00000 133 -5.3844 2.00000 134 -5.3419 2.00000 135 -5.3269 2.00000 136 -5.2270 2.00000 137 -5.0465 2.00000 138 -4.9854 2.00000 139 -4.8613 2.00000 140 -4.7686 2.00000 141 -4.5194 2.00000 142 -4.4885 2.00000 143 -4.4382 2.00000 144 -4.2903 2.00000 145 -4.2719 2.00000 146 -4.1633 2.00000 147 -3.9335 2.00000 148 -3.9087 2.00000 149 -3.8065 2.00000 150 -3.8061 2.00000 151 -3.7022 2.00000 152 -3.6840 2.00000 153 -3.5524 2.00000 154 -3.4249 2.00000 155 -2.4781 2.00000 156 -2.4169 2.00000 157 -2.2574 2.00000 158 -2.1552 2.00000 159 -1.9518 2.00000 160 -1.9264 2.00000 161 -1.5033 0.00000 162 -0.2808 0.00000 163 0.0015 0.00000 164 0.3690 0.00000 165 1.0246 0.00000 166 1.2562 0.00000 167 1.5224 0.00000 168 1.8418 0.00000 169 1.9641 0.00000 170 1.9844 0.00000 171 1.9919 0.00000 172 2.2463 0.00000 173 2.4600 0.00000 174 2.4954 0.00000 175 2.6872 0.00000 176 2.7603 0.00000 177 2.8718 0.00000 178 2.9416 0.00000 179 2.9904 0.00000 180 3.0146 0.00000 181 3.0216 0.00000 182 3.1641 0.00000 183 3.2120 0.00000 184 3.2909 0.00000 185 3.3993 0.00000 186 3.4699 0.00000 187 3.5386 0.00000 188 3.7228 0.00000 189 3.7534 0.00000 190 3.8013 0.00000 191 3.8113 0.00000 192 3.9425 0.00000 193 4.1175 0.00000 194 4.1261 0.00000 195 4.1556 0.00000 196 4.2106 0.00000 197 4.2709 0.00000 198 4.4576 0.00000 199 4.4868 0.00000 200 4.6046 0.00000 201 4.7241 0.00000 202 4.9661 0.00000 203 4.9873 0.00000 204 5.0406 0.00000 205 5.1725 0.00000 206 5.2351 0.00000 207 5.2547 0.00000 208 5.2988 0.00000 209 5.3193 0.00000 210 5.3580 0.00000 211 5.4587 0.00000 212 5.5110 0.00000 213 5.5439 0.00000 214 5.5781 0.00000 215 5.6407 0.00000 216 5.6478 0.00000 217 5.7438 0.00000 218 5.7879 0.00000 219 5.8142 0.00000 220 5.8575 0.00000 221 5.8881 0.00000 222 5.9626 0.00000 223 5.9665 0.00000 224 6.0672 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5269 2.00000 2 -28.5179 2.00000 3 -26.3532 2.00000 4 -26.3485 2.00000 5 -25.7062 2.00000 6 -25.6594 2.00000 7 -25.5036 2.00000 8 -25.4648 2.00000 9 -25.3791 2.00000 10 -25.2636 2.00000 11 -25.0679 2.00000 12 -25.0448 2.00000 13 -24.6801 2.00000 14 -24.6687 2.00000 15 -24.4428 2.00000 16 -24.4284 2.00000 17 -24.4274 2.00000 18 -24.4163 2.00000 19 -24.2201 2.00000 20 -24.1899 2.00000 21 -24.1255 2.00000 22 -24.0498 2.00000 23 -23.3176 2.00000 24 -23.3045 2.00000 25 -23.1860 2.00000 26 -23.1840 2.00000 27 -22.1616 2.00000 28 -22.1602 2.00000 29 -21.8776 2.00000 30 -21.8776 2.00000 31 -21.5749 2.00000 32 -21.5324 2.00000 33 -21.2656 2.00000 34 -21.2128 2.00000 35 -20.3563 2.00000 36 -20.3156 2.00000 37 -20.2934 2.00000 38 -20.2839 2.00000 39 -20.0860 2.00000 40 -20.0510 2.00000 41 -14.8144 2.00000 42 -14.6395 2.00000 43 -14.2005 2.00000 44 -14.1881 2.00000 45 -13.8653 2.00000 46 -13.7866 2.00000 47 -13.3320 2.00000 48 -13.2699 2.00000 49 -13.0895 2.00000 50 -13.0309 2.00000 51 -12.7839 2.00000 52 -12.7627 2.00000 53 -12.5792 2.00000 54 -12.5148 2.00000 55 -11.9790 2.00000 56 -11.9306 2.00000 57 -11.6058 2.00000 58 -11.5282 2.00000 59 -11.4962 2.00000 60 -11.2865 2.00000 61 -11.2600 2.00000 62 -11.2399 2.00000 63 -10.9995 2.00000 64 -10.9049 2.00000 65 -10.8344 2.00000 66 -10.7927 2.00000 67 -10.7551 2.00000 68 -10.6472 2.00000 69 -10.5767 2.00000 70 -10.4921 2.00000 71 -10.2986 2.00000 72 -10.2257 2.00000 73 -10.1099 2.00000 74 -10.0818 2.00000 75 -10.0450 2.00000 76 -10.0026 2.00000 77 -9.9739 2.00000 78 -9.9731 2.00000 79 -9.7680 2.00000 80 -9.7532 2.00000 81 -9.6961 2.00000 82 -9.5910 2.00000 83 -9.5537 2.00000 84 -9.4522 2.00000 85 -9.1289 2.00000 86 -8.8872 2.00000 87 -8.8138 2.00000 88 -8.7116 2.00000 89 -8.5774 2.00000 90 -8.5496 2.00000 91 -8.3943 2.00000 92 -8.3654 2.00000 93 -8.3221 2.00000 94 -8.2892 2.00000 95 -8.2134 2.00000 96 -8.1397 2.00000 97 -8.1066 2.00000 98 -8.1013 2.00000 99 -8.0620 2.00000 100 -8.0336 2.00000 101 -8.0153 2.00000 102 -7.9765 2.00000 103 -7.9381 2.00000 104 -7.8332 2.00000 105 -7.8171 2.00000 106 -7.7643 2.00000 107 -7.7496 2.00000 108 -7.7062 2.00000 109 -7.6577 2.00000 110 -7.5454 2.00000 111 -7.5073 2.00000 112 -7.5032 2.00000 113 -7.4644 2.00000 114 -7.4573 2.00000 115 -7.0796 2.00000 116 -7.0326 2.00000 117 -6.8316 2.00000 118 -6.8223 2.00000 119 -6.7380 2.00000 120 -6.7192 2.00000 121 -6.6911 2.00000 122 -6.6441 2.00000 123 -6.4274 2.00000 124 -6.4097 2.00000 125 -6.3483 2.00000 126 -6.3351 2.00000 127 -6.2888 2.00000 128 -6.2111 2.00000 129 -6.1866 2.00000 130 -6.1628 2.00000 131 -6.0952 2.00000 132 -6.0707 2.00000 133 -5.4032 2.00000 134 -5.3722 2.00000 135 -5.3162 2.00000 136 -5.2357 2.00000 137 -5.0209 2.00000 138 -4.9856 2.00000 139 -4.8437 2.00000 140 -4.8036 2.00000 141 -4.5113 2.00000 142 -4.5068 2.00000 143 -4.3760 2.00000 144 -4.3176 2.00000 145 -4.2782 2.00000 146 -4.2377 2.00000 147 -3.9459 2.00000 148 -3.9401 2.00000 149 -3.7882 2.00000 150 -3.7721 2.00000 151 -3.7049 2.00000 152 -3.7043 2.00000 153 -3.5109 2.00000 154 -3.4471 2.00000 155 -2.4493 2.00000 156 -2.4203 2.00000 157 -2.2285 2.00000 158 -2.1780 2.00000 159 -1.9523 2.00000 160 -1.9403 2.00000 161 -1.1549 0.00000 162 -0.4421 0.00000 163 0.3446 0.00000 164 0.4676 0.00000 165 0.7392 0.00000 166 1.1874 0.00000 167 1.4930 0.00000 168 1.6466 0.00000 169 1.8190 0.00000 170 1.8551 0.00000 171 2.1897 0.00000 172 2.3426 0.00000 173 2.4714 0.00000 174 2.4834 0.00000 175 2.5953 0.00000 176 2.7290 0.00000 177 2.7839 0.00000 178 2.9146 0.00000 179 3.0814 0.00000 180 3.0875 0.00000 181 3.1296 0.00000 182 3.1645 0.00000 183 3.3015 0.00000 184 3.3733 0.00000 185 3.3906 0.00000 186 3.4725 0.00000 187 3.5315 0.00000 188 3.6704 0.00000 189 3.7892 0.00000 190 3.8216 0.00000 191 3.8987 0.00000 192 4.0368 0.00000 193 4.1963 0.00000 194 4.2262 0.00000 195 4.2997 0.00000 196 4.3678 0.00000 197 4.4291 0.00000 198 4.5203 0.00000 199 4.6022 0.00000 200 4.6382 0.00000 201 4.7964 0.00000 202 4.8094 0.00000 203 4.8796 0.00000 204 4.9886 0.00000 205 5.0268 0.00000 206 5.1098 0.00000 207 5.1201 0.00000 208 5.2217 0.00000 209 5.2815 0.00000 210 5.4027 0.00000 211 5.4268 0.00000 212 5.4725 0.00000 213 5.5386 0.00000 214 5.5629 0.00000 215 5.6368 0.00000 216 5.6376 0.00000 217 5.7459 0.00000 218 5.7894 0.00000 219 5.8046 0.00000 220 5.8372 0.00000 221 5.9006 0.00000 222 5.9280 0.00000 223 6.0205 0.00000 224 6.0373 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5246 2.00000 2 -28.5246 2.00000 3 -26.3512 2.00000 4 -26.3512 2.00000 5 -25.6712 2.00000 6 -25.6712 2.00000 7 -25.5448 2.00000 8 -25.5448 2.00000 9 -25.2260 2.00000 10 -25.2260 2.00000 11 -25.0877 2.00000 12 -25.0877 2.00000 13 -24.6219 2.00000 14 -24.6219 2.00000 15 -24.4229 2.00000 16 -24.4229 2.00000 17 -24.3825 2.00000 18 -24.3825 2.00000 19 -24.3291 2.00000 20 -24.3291 2.00000 21 -24.0922 2.00000 22 -24.0922 2.00000 23 -23.3100 2.00000 24 -23.3100 2.00000 25 -23.1854 2.00000 26 -23.1854 2.00000 27 -22.1643 2.00000 28 -22.1643 2.00000 29 -21.8482 2.00000 30 -21.8482 2.00000 31 -21.5752 2.00000 32 -21.5752 2.00000 33 -21.2502 2.00000 34 -21.2502 2.00000 35 -20.3327 2.00000 36 -20.3327 2.00000 37 -20.2780 2.00000 38 -20.2780 2.00000 39 -20.0751 2.00000 40 -20.0751 2.00000 41 -14.6972 2.00000 42 -14.6972 2.00000 43 -14.1943 2.00000 44 -14.1943 2.00000 45 -13.6266 2.00000 46 -13.6266 2.00000 47 -13.4419 2.00000 48 -13.4419 2.00000 49 -12.9100 2.00000 50 -12.9100 2.00000 51 -12.8191 2.00000 52 -12.8191 2.00000 53 -12.6369 2.00000 54 -12.6369 2.00000 55 -11.9148 2.00000 56 -11.9148 2.00000 57 -11.6518 2.00000 58 -11.6518 2.00000 59 -11.4890 2.00000 60 -11.4890 2.00000 61 -11.2921 2.00000 62 -11.2921 2.00000 63 -10.9448 2.00000 64 -10.9448 2.00000 65 -10.7965 2.00000 66 -10.7965 2.00000 67 -10.7607 2.00000 68 -10.7607 2.00000 69 -10.5734 2.00000 70 -10.5734 2.00000 71 -10.3039 2.00000 72 -10.3039 2.00000 73 -10.0940 2.00000 74 -10.0940 2.00000 75 -10.0295 2.00000 76 -10.0295 2.00000 77 -9.8393 2.00000 78 -9.8393 2.00000 79 -9.7356 2.00000 80 -9.7356 2.00000 81 -9.7010 2.00000 82 -9.7010 2.00000 83 -9.5690 2.00000 84 -9.5690 2.00000 85 -8.9983 2.00000 86 -8.9983 2.00000 87 -8.7048 2.00000 88 -8.7048 2.00000 89 -8.5132 2.00000 90 -8.5132 2.00000 91 -8.4525 2.00000 92 -8.4525 2.00000 93 -8.3307 2.00000 94 -8.3307 2.00000 95 -8.1609 2.00000 96 -8.1609 2.00000 97 -8.1023 2.00000 98 -8.1023 2.00000 99 -8.0199 2.00000 100 -8.0199 2.00000 101 -7.9589 2.00000 102 -7.9589 2.00000 103 -7.8514 2.00000 104 -7.8514 2.00000 105 -7.7631 2.00000 106 -7.7631 2.00000 107 -7.7331 2.00000 108 -7.7331 2.00000 109 -7.5732 2.00000 110 -7.5732 2.00000 111 -7.4915 2.00000 112 -7.4915 2.00000 113 -7.4591 2.00000 114 -7.4591 2.00000 115 -7.0969 2.00000 116 -7.0969 2.00000 117 -6.8754 2.00000 118 -6.8754 2.00000 119 -6.7119 2.00000 120 -6.7119 2.00000 121 -6.6837 2.00000 122 -6.6837 2.00000 123 -6.4489 2.00000 124 -6.4489 2.00000 125 -6.3130 2.00000 126 -6.3130 2.00000 127 -6.2157 2.00000 128 -6.2157 2.00000 129 -6.1550 2.00000 130 -6.1550 2.00000 131 -6.0185 2.00000 132 -6.0185 2.00000 133 -5.3347 2.00000 134 -5.3347 2.00000 135 -5.2772 2.00000 136 -5.2772 2.00000 137 -5.0289 2.00000 138 -5.0289 2.00000 139 -4.8069 2.00000 140 -4.8069 2.00000 141 -4.4931 2.00000 142 -4.4931 2.00000 143 -4.3408 2.00000 144 -4.3408 2.00000 145 -4.2660 2.00000 146 -4.2660 2.00000 147 -3.9355 2.00000 148 -3.9355 2.00000 149 -3.7728 2.00000 150 -3.7728 2.00000 151 -3.7255 2.00000 152 -3.7255 2.00000 153 -3.4817 2.00000 154 -3.4817 2.00000 155 -2.4392 2.00000 156 -2.4392 2.00000 157 -2.2062 2.00000 158 -2.2062 2.00000 159 -1.9446 2.00000 160 -1.9446 2.00000 161 -1.0782 0.00000 162 -1.0782 0.00000 163 0.4083 0.00000 164 0.4083 0.00000 165 1.2358 0.00000 166 1.2358 0.00000 167 1.5775 0.00000 168 1.5775 0.00000 169 1.9142 0.00000 170 1.9142 0.00000 171 2.1672 0.00000 172 2.1672 0.00000 173 2.4851 0.00000 174 2.4851 0.00000 175 2.6479 0.00000 176 2.6479 0.00000 177 2.8996 0.00000 178 2.8996 0.00000 179 3.0086 0.00000 180 3.0086 0.00000 181 3.1088 0.00000 182 3.1088 0.00000 183 3.2291 0.00000 184 3.2291 0.00000 185 3.4403 0.00000 186 3.4403 0.00000 187 3.5899 0.00000 188 3.5899 0.00000 189 3.7122 0.00000 190 3.7122 0.00000 191 3.9241 0.00000 192 3.9241 0.00000 193 4.2803 0.00000 194 4.2803 0.00000 195 4.3852 0.00000 196 4.3852 0.00000 197 4.4994 0.00000 198 4.4994 0.00000 199 4.6169 0.00000 200 4.6169 0.00000 201 4.7831 0.00000 202 4.7831 0.00000 203 4.9358 0.00000 204 4.9358 0.00000 205 5.0040 0.00000 206 5.0040 0.00000 207 5.2054 0.00000 208 5.2054 0.00000 209 5.2295 0.00000 210 5.2295 0.00000 211 5.4540 0.00000 212 5.4540 0.00000 213 5.5310 0.00000 214 5.5310 0.00000 215 5.6165 0.00000 216 5.6165 0.00000 217 5.7139 0.00000 218 5.7139 0.00000 219 5.8345 0.00000 220 5.8345 0.00000 221 5.9156 0.00000 222 5.9156 0.00000 223 5.9726 0.00000 224 5.9726 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5225 2.00000 2 -28.5222 2.00000 3 -26.3518 2.00000 4 -26.3496 2.00000 5 -25.6634 2.00000 6 -25.6523 2.00000 7 -25.5687 2.00000 8 -25.5620 2.00000 9 -25.2204 2.00000 10 -25.2055 2.00000 11 -25.1070 2.00000 12 -25.1043 2.00000 13 -24.6859 2.00000 14 -24.6815 2.00000 15 -24.4394 2.00000 16 -24.4272 2.00000 17 -24.4221 2.00000 18 -24.4213 2.00000 19 -24.2081 2.00000 20 -24.2053 2.00000 21 -24.0826 2.00000 22 -24.0812 2.00000 23 -23.3180 2.00000 24 -23.3035 2.00000 25 -23.1867 2.00000 26 -23.1842 2.00000 27 -22.1622 2.00000 28 -22.1598 2.00000 29 -21.8851 2.00000 30 -21.8746 2.00000 31 -21.5658 2.00000 32 -21.5288 2.00000 33 -21.2721 2.00000 34 -21.2143 2.00000 35 -20.3582 2.00000 36 -20.3158 2.00000 37 -20.2929 2.00000 38 -20.2822 2.00000 39 -20.0931 2.00000 40 -20.0439 2.00000 41 -14.7671 2.00000 42 -14.7218 2.00000 43 -14.2027 2.00000 44 -14.1858 2.00000 45 -13.7458 2.00000 46 -13.7218 2.00000 47 -13.4109 2.00000 48 -13.3640 2.00000 49 -13.0921 2.00000 50 -13.0491 2.00000 51 -12.8141 2.00000 52 -12.7548 2.00000 53 -12.5534 2.00000 54 -12.5524 2.00000 55 -11.8640 2.00000 56 -11.7815 2.00000 57 -11.6894 2.00000 58 -11.6602 2.00000 59 -11.4516 2.00000 60 -11.3268 2.00000 61 -11.3061 2.00000 62 -11.1497 2.00000 63 -10.9921 2.00000 64 -10.9126 2.00000 65 -10.8304 2.00000 66 -10.8223 2.00000 67 -10.7786 2.00000 68 -10.6665 2.00000 69 -10.6081 2.00000 70 -10.4468 2.00000 71 -10.2509 2.00000 72 -10.2249 2.00000 73 -10.0882 2.00000 74 -10.0843 2.00000 75 -10.0409 2.00000 76 -9.9965 2.00000 77 -9.9826 2.00000 78 -9.9483 2.00000 79 -9.7327 2.00000 80 -9.6911 2.00000 81 -9.6891 2.00000 82 -9.6807 2.00000 83 -9.5353 2.00000 84 -9.5306 2.00000 85 -9.0812 2.00000 86 -9.0258 2.00000 87 -8.7536 2.00000 88 -8.7439 2.00000 89 -8.6213 2.00000 90 -8.5586 2.00000 91 -8.3974 2.00000 92 -8.3699 2.00000 93 -8.2934 2.00000 94 -8.2898 2.00000 95 -8.1787 2.00000 96 -8.1748 2.00000 97 -8.1078 2.00000 98 -8.1059 2.00000 99 -8.0660 2.00000 100 -8.0552 2.00000 101 -7.9919 2.00000 102 -7.9752 2.00000 103 -7.8858 2.00000 104 -7.8547 2.00000 105 -7.7771 2.00000 106 -7.7582 2.00000 107 -7.6701 2.00000 108 -7.6618 2.00000 109 -7.5917 2.00000 110 -7.5719 2.00000 111 -7.5619 2.00000 112 -7.4784 2.00000 113 -7.4626 2.00000 114 -7.4165 2.00000 115 -7.1842 2.00000 116 -7.0345 2.00000 117 -6.9861 2.00000 118 -6.7665 2.00000 119 -6.7401 2.00000 120 -6.7239 2.00000 121 -6.6790 2.00000 122 -6.6449 2.00000 123 -6.4734 2.00000 124 -6.3855 2.00000 125 -6.3568 2.00000 126 -6.2852 2.00000 127 -6.2666 2.00000 128 -6.2274 2.00000 129 -6.1873 2.00000 130 -6.1751 2.00000 131 -6.0832 2.00000 132 -6.0740 2.00000 133 -5.4341 2.00000 134 -5.3444 2.00000 135 -5.3041 2.00000 136 -5.2121 2.00000 137 -5.0248 2.00000 138 -4.9660 2.00000 139 -4.8545 2.00000 140 -4.8349 2.00000 141 -4.5430 2.00000 142 -4.4347 2.00000 143 -4.4018 2.00000 144 -4.3361 2.00000 145 -4.2579 2.00000 146 -4.2414 2.00000 147 -3.9473 2.00000 148 -3.9311 2.00000 149 -3.8238 2.00000 150 -3.7467 2.00000 151 -3.7187 2.00000 152 -3.7146 2.00000 153 -3.4939 2.00000 154 -3.4447 2.00000 155 -2.4605 2.00000 156 -2.4183 2.00000 157 -2.2362 2.00000 158 -2.1647 2.00000 159 -1.9529 2.00000 160 -1.9356 2.00000 161 -0.8809 0.00000 162 -0.7448 0.00000 163 0.2276 0.00000 164 0.3141 0.00000 165 0.9454 0.00000 166 1.0815 0.00000 167 1.5334 0.00000 168 1.6940 0.00000 169 2.0594 0.00000 170 2.1015 0.00000 171 2.1720 0.00000 172 2.3000 0.00000 173 2.4651 0.00000 174 2.5663 0.00000 175 2.6667 0.00000 176 2.6727 0.00000 177 2.8251 0.00000 178 2.9228 0.00000 179 3.0040 0.00000 180 3.1192 0.00000 181 3.1442 0.00000 182 3.1678 0.00000 183 3.2552 0.00000 184 3.2658 0.00000 185 3.3394 0.00000 186 3.4430 0.00000 187 3.5765 0.00000 188 3.6081 0.00000 189 3.6984 0.00000 190 3.7081 0.00000 191 3.8945 0.00000 192 3.9122 0.00000 193 4.1602 0.00000 194 4.1626 0.00000 195 4.3161 0.00000 196 4.4024 0.00000 197 4.4870 0.00000 198 4.5009 0.00000 199 4.6615 0.00000 200 4.6881 0.00000 201 4.7990 0.00000 202 4.8341 0.00000 203 4.8502 0.00000 204 4.9703 0.00000 205 4.9972 0.00000 206 5.0074 0.00000 207 5.0612 0.00000 208 5.1911 0.00000 209 5.2512 0.00000 210 5.3452 0.00000 211 5.4127 0.00000 212 5.4850 0.00000 213 5.5919 0.00000 214 5.6090 0.00000 215 5.6472 0.00000 216 5.6620 0.00000 217 5.6936 0.00000 218 5.7208 0.00000 219 5.7697 0.00000 220 5.8450 0.00000 221 5.8816 0.00000 222 5.8921 0.00000 223 5.9454 0.00000 224 6.0051 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289014 Edisp (eV): -5.32168 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78928.70288 79339.76614-85854.06614 -396.74603 382.53052 324.19958 Hartree 83711.05191 84048.14205-78091.10102 -203.69917 186.04327 188.38845 E(xc) -1470.71424 -1470.06131 -1473.70301 -0.95671 1.04294 0.87057 Local ************************159580.63793 563.54697 -529.20069 -485.46144 n-local -842.94044 -835.45675 -857.00996 -2.86093 0.70006 1.10324 augment 207.33441 208.61993 219.90519 2.37565 -2.58292 -1.65866 Kinetic 6071.49031 6076.71720 6265.23575 39.08529 -38.56948 -28.24399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74390 -6.51145 -5.87112 0.09352 -0.10415 -0.01394 ------------------------------------------------------------------------------------- Total 3.03430 0.72101 -3.23373 0.83859 -0.14045 -0.81619 in kB 2.61921 0.62238 -2.79136 0.72387 -0.12124 -0.70453 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.122E+01 0.146E+03 -.258E+01 -.760E+00 -.147E+03 -.600E+00 -.484E+00 0.146E+01 -.481E-04 -.225E-03 0.927E-03 0.322E+01 0.122E+01 0.146E+03 -.258E+01 -.760E+00 -.147E+03 -.600E+00 -.484E+00 0.146E+01 -.481E-04 -.225E-03 0.927E-03 -.571E+00 0.101E+01 -.280E+03 0.329E+00 -.160E+01 0.279E+03 0.262E+00 0.610E+00 0.110E+01 -.499E-03 0.879E-04 -.132E-02 -.571E+00 0.101E+01 -.280E+03 0.329E+00 -.160E+01 0.279E+03 0.262E+00 0.610E+00 0.110E+01 -.499E-03 0.879E-04 -.132E-02 -.929E+01 -.660E+01 -.291E+03 0.797E+01 0.812E+01 0.285E+03 0.132E+01 -.154E+01 0.595E+01 0.113E-02 0.270E-04 -.277E-02 0.519E+01 0.358E+01 0.993E+03 -.636E+01 -.643E+01 -.999E+03 0.119E+01 0.274E+01 0.600E+01 -.480E-02 0.297E-02 0.506E-02 -.929E+01 -.660E+01 -.291E+03 0.797E+01 0.812E+01 0.285E+03 0.132E+01 -.154E+01 0.595E+01 0.113E-02 0.270E-04 -.277E-02 0.519E+01 0.358E+01 0.993E+03 -.636E+01 -.643E+01 -.999E+03 0.119E+01 0.274E+01 0.600E+01 -.480E-02 0.297E-02 0.506E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.357E+02 0.220E+02 0.983E+01 -.168E-02 -.112E-02 -.106E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.190E+02 0.140E-02 0.809E-03 0.501E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.357E+02 0.220E+02 0.983E+01 -.168E-02 -.112E-02 -.106E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.190E+02 0.140E-02 0.809E-03 0.501E-02 -.134E+02 -.880E+02 -.863E+03 0.150E+02 0.987E+02 0.893E+03 -.164E+01 -.106E+02 -.304E+02 -.293E-03 -.237E-02 -.124E-02 -.150E+02 0.233E+03 0.125E+04 0.181E+02 -.275E+03 -.128E+04 -.311E+01 0.420E+02 0.329E+02 0.521E-02 -.311E-02 0.506E-02 -.134E+02 -.880E+02 -.863E+03 0.150E+02 0.987E+02 0.893E+03 -.164E+01 -.106E+02 -.304E+02 -.293E-03 -.237E-02 -.124E-02 -.150E+02 0.233E+03 0.125E+04 0.181E+02 -.275E+03 -.128E+04 -.311E+01 0.420E+02 0.329E+02 0.521E-02 -.311E-02 0.506E-02 0.485E+01 -.205E+03 0.307E+02 -.669E+01 0.246E+03 -.612E+02 0.186E+01 -.411E+02 0.305E+02 0.103E-02 -.111E-04 0.696E-03 0.611E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.451E+03 0.496E+01 0.132E+02 -.294E+02 0.232E-02 -.150E-03 0.447E-02 0.485E+01 -.205E+03 0.307E+02 -.669E+01 0.246E+03 -.612E+02 0.186E+01 -.411E+02 0.305E+02 0.103E-02 -.111E-04 0.696E-03 0.611E+02 0.987E+02 0.481E+03 -.661E+02 -.112E+03 -.451E+03 0.496E+01 0.132E+02 -.294E+02 0.232E-02 -.150E-03 0.447E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.265E+02 0.839E+01 -.653E-03 0.133E-02 -.408E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.231E-02 -.529E-03 0.690E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.265E+02 0.839E+01 -.653E-03 0.133E-02 -.408E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.198E+02 0.723E+01 0.231E-02 -.529E-03 0.690E-02 -.759E+01 -.163E+02 0.198E+03 -.659E+01 0.103E+02 -.234E+03 0.142E+02 0.595E+01 0.353E+02 0.500E-03 0.241E-02 0.149E-02 0.176E+02 0.299E+02 0.598E+03 -.870E+01 -.412E+02 -.571E+03 -.899E+01 0.113E+02 -.263E+02 0.442E-02 -.387E-02 0.368E-02 -.759E+01 -.163E+02 0.198E+03 -.659E+01 0.103E+02 -.234E+03 0.142E+02 0.595E+01 0.353E+02 0.500E-03 0.241E-02 0.149E-02 0.176E+02 0.299E+02 0.598E+03 -.870E+01 -.412E+02 -.571E+03 -.899E+01 0.113E+02 -.263E+02 0.442E-02 -.387E-02 0.368E-02 -.355E+02 0.398E+02 0.937E+02 0.711E+02 -.501E+02 -.738E+02 -.356E+02 0.103E+02 -.199E+02 0.347E-02 -.655E-02 0.867E-03 0.454E+02 -.551E+02 0.736E+03 -.686E+02 0.627E+02 -.725E+03 0.232E+02 -.763E+01 -.112E+02 0.201E-02 0.350E-02 0.281E-02 -.355E+02 0.398E+02 0.937E+02 0.711E+02 -.501E+02 -.738E+02 -.356E+02 0.103E+02 -.199E+02 0.347E-02 -.655E-02 0.867E-03 0.454E+02 -.551E+02 0.736E+03 -.686E+02 0.627E+02 -.725E+03 0.232E+02 -.763E+01 -.112E+02 0.201E-02 0.350E-02 0.281E-02 0.544E+02 -.287E+02 0.173E+03 -.753E+02 0.384E+02 -.142E+03 0.209E+02 -.968E+01 -.306E+02 0.233E-02 0.462E-02 0.242E-02 -.573E+02 -.962E+01 0.518E+03 0.434E+02 -.363E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.371E-02 0.124E-02 0.478E-02 0.544E+02 -.287E+02 0.173E+03 -.753E+02 0.384E+02 -.142E+03 0.209E+02 -.968E+01 -.306E+02 0.233E-02 0.462E-02 0.242E-02 -.573E+02 -.962E+01 0.518E+03 0.434E+02 -.363E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.371E-02 0.124E-02 0.478E-02 0.190E+01 -.682E+01 -.759E+03 -.197E+02 0.844E+01 0.787E+03 0.178E+02 -.166E+01 -.282E+02 -.524E-02 0.127E-02 -.547E-02 0.335E+02 0.672E+01 -.109E+04 -.542E+02 0.961E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 -.420E-02 -.468E-02 -.396E-02 0.190E+01 -.682E+01 -.759E+03 -.197E+02 0.844E+01 0.787E+03 0.178E+02 -.166E+01 -.282E+02 -.524E-02 0.127E-02 -.547E-02 0.335E+02 0.672E+01 -.109E+04 -.542E+02 0.961E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 -.420E-02 -.468E-02 -.396E-02 0.280E+01 0.346E+00 -.784E+03 0.139E+02 0.231E+01 0.811E+03 -.168E+02 -.266E+01 -.267E+02 0.435E-03 -.452E-03 -.509E-02 -.335E+02 0.959E+01 -.108E+04 0.554E+02 0.810E+01 0.111E+04 -.219E+02 -.176E+02 -.267E+02 -.421E-02 0.207E-03 -.455E-02 0.280E+01 0.346E+00 -.784E+03 0.139E+02 0.231E+01 0.811E+03 -.168E+02 -.266E+01 -.267E+02 0.435E-03 -.452E-03 -.509E-02 -.335E+02 0.959E+01 -.108E+04 0.554E+02 0.810E+01 0.111E+04 -.219E+02 -.176E+02 -.267E+02 -.421E-02 0.207E-03 -.455E-02 -.332E+02 -.292E+02 -.110E+04 0.604E+02 0.320E+02 0.107E+04 -.272E+02 -.279E+01 0.322E+02 -.973E-02 0.861E-02 -.702E-02 0.543E+01 -.813E+01 -.395E+03 -.411E+01 0.235E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 -.527E-02 0.212E-02 -.416E-02 -.332E+02 -.292E+02 -.110E+04 0.604E+02 0.320E+02 0.107E+04 -.272E+02 -.279E+01 0.322E+02 -.973E-02 0.861E-02 -.702E-02 0.543E+01 -.813E+01 -.395E+03 -.411E+01 0.235E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 -.527E-02 0.212E-02 -.416E-02 0.107E+02 -.531E+02 -.243E+02 -.126E+02 0.595E+02 0.294E+02 0.187E+01 -.637E+01 -.508E+01 -.211E-05 -.110E-03 -.216E-03 0.179E+01 0.122E+02 0.173E+03 -.794E-01 -.150E+02 -.177E+03 -.174E+01 0.286E+01 0.443E+01 0.232E-03 -.377E-03 0.653E-03 0.107E+02 -.531E+02 -.243E+02 -.126E+02 0.595E+02 0.294E+02 0.187E+01 -.637E+01 -.508E+01 -.211E-05 -.110E-03 -.216E-03 0.179E+01 0.122E+02 0.173E+03 -.794E-01 -.150E+02 -.177E+03 -.174E+01 0.286E+01 0.443E+01 0.232E-03 -.377E-03 0.653E-03 -.492E+02 0.306E+02 -.507E+01 0.553E+02 -.350E+02 0.844E+01 -.611E+01 0.441E+01 -.336E+01 -.171E-03 0.131E-03 -.889E-04 0.411E+02 -.237E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.224E+01 0.623E-05 -.155E-03 0.849E-03 -.492E+02 0.306E+02 -.507E+01 0.553E+02 -.350E+02 0.844E+01 -.611E+01 0.441E+01 -.336E+01 -.171E-03 0.131E-03 -.889E-04 0.411E+02 -.237E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.224E+01 0.623E-05 -.155E-03 0.849E-03 0.565E+02 0.504E+02 0.585E+02 -.625E+02 -.554E+02 -.616E+02 0.601E+01 0.497E+01 0.302E+01 -.944E-05 -.499E-03 0.852E-04 -.352E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.327E+00 -.363E-03 -.888E-04 0.647E-03 0.565E+02 0.504E+02 0.585E+02 -.625E+02 -.554E+02 -.616E+02 0.601E+01 0.497E+01 0.302E+01 -.944E-05 -.499E-03 0.852E-04 -.352E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.327E+00 -.363E-03 -.888E-04 0.647E-03 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.665E+02 -.225E+02 0.290E+01 -.740E+01 0.546E+00 -.531E-04 0.365E-03 0.142E-03 -.942E+01 0.228E+02 0.190E+03 0.101E+02 -.283E+02 -.195E+03 -.645E+00 0.551E+01 0.469E+01 -.117E-03 0.509E-03 0.103E-02 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.665E+02 -.225E+02 0.290E+01 -.740E+01 0.546E+00 -.531E-04 0.365E-03 0.142E-03 -.942E+01 0.228E+02 0.190E+03 0.101E+02 -.283E+02 -.195E+03 -.645E+00 0.551E+01 0.469E+01 -.117E-03 0.509E-03 0.103E-02 -.685E+02 -.181E+02 0.727E+02 0.758E+02 0.193E+02 -.756E+02 -.729E+01 -.124E+01 0.296E+01 -.239E-03 0.161E-03 0.525E-03 0.644E+00 -.264E+01 0.161E+03 -.398E+01 0.318E+01 -.166E+03 0.333E+01 -.543E+00 0.468E+01 0.179E-03 0.303E-04 0.873E-03 -.685E+02 -.181E+02 0.727E+02 0.758E+02 0.193E+02 -.756E+02 -.729E+01 -.124E+01 0.296E+01 -.239E-03 0.161E-03 0.525E-03 0.644E+00 -.264E+01 0.161E+03 -.398E+01 0.318E+01 -.166E+03 0.333E+01 -.543E+00 0.468E+01 0.179E-03 0.303E-04 0.873E-03 0.295E+02 0.264E+02 0.820E+02 -.317E+02 -.302E+02 -.858E+02 0.214E+01 0.380E+01 0.379E+01 -.985E-04 0.300E-03 0.399E-03 -.604E+02 -.340E+02 0.114E+03 0.674E+02 0.380E+02 -.116E+03 -.689E+01 -.397E+01 0.164E+01 0.320E-03 0.211E-03 0.643E-03 0.295E+02 0.264E+02 0.820E+02 -.317E+02 -.302E+02 -.858E+02 0.214E+01 0.380E+01 0.379E+01 -.985E-04 0.300E-03 0.399E-03 -.604E+02 -.340E+02 0.114E+03 0.674E+02 0.380E+02 -.116E+03 -.689E+01 -.397E+01 0.164E+01 0.320E-03 0.211E-03 0.643E-03 0.259E+01 -.209E+02 -.404E+02 -.376E+01 0.252E+02 0.347E+02 0.117E+01 -.427E+01 0.572E+01 -.231E-03 0.241E-03 -.579E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.317E+00 0.717E+01 0.254E+01 -.472E-04 -.264E-03 -.568E-03 0.259E+01 -.209E+02 -.404E+02 -.376E+01 0.252E+02 0.347E+02 0.117E+01 -.427E+01 0.572E+01 -.231E-03 0.241E-03 -.579E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.317E+00 0.717E+01 0.254E+01 -.472E-04 -.264E-03 -.568E-03 -.494E+02 0.136E+02 -.105E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.396E+01 0.137E+01 0.256E-03 -.926E-04 -.717E-03 -.508E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.309E+01 0.406E-03 -.191E-03 -.757E-03 -.494E+02 0.136E+02 -.105E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.396E+01 0.137E+01 0.256E-03 -.926E-04 -.717E-03 -.508E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.309E+01 0.406E-03 -.191E-03 -.757E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.399E+01 0.150E+01 0.349E-03 0.877E-04 -.441E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.200E+02 0.144E+03 0.649E+01 -.234E+01 0.315E+01 0.187E-03 -.842E-04 -.452E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.399E+01 0.150E+01 0.349E-03 0.877E-04 -.441E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.200E+02 0.144E+03 0.649E+01 -.234E+01 0.315E+01 0.187E-03 -.842E-04 -.452E-03 -.275E+01 -.140E+02 -.477E+02 0.385E+01 0.178E+02 0.424E+02 -.110E+01 -.380E+01 0.525E+01 -.233E-04 -.370E-03 -.141E-03 -.133E+02 0.662E+02 -.153E+03 0.134E+02 -.739E+02 0.151E+03 -.987E-01 0.753E+01 0.210E+01 -.168E-03 0.410E-03 -.558E-03 -.275E+01 -.140E+02 -.477E+02 0.385E+01 0.178E+02 0.424E+02 -.110E+01 -.380E+01 0.525E+01 -.233E-04 -.370E-03 -.141E-03 -.133E+02 0.662E+02 -.153E+03 0.134E+02 -.739E+02 0.151E+03 -.987E-01 0.753E+01 0.210E+01 -.168E-03 0.410E-03 -.558E-03 0.567E+02 -.582E+02 -.208E+03 -.625E+02 0.640E+02 0.209E+03 0.578E+01 -.583E+01 -.186E+01 0.546E-04 -.233E-03 -.103E-02 0.389E+02 0.109E+02 -.330E+01 -.456E+02 -.125E+02 -.813E+00 0.667E+01 0.159E+01 0.407E+01 -.103E-03 0.197E-03 -.283E-03 0.567E+02 -.582E+02 -.208E+03 -.625E+02 0.640E+02 0.209E+03 0.578E+01 -.583E+01 -.186E+01 0.546E-04 -.233E-03 -.103E-02 0.389E+02 0.109E+02 -.330E+01 -.456E+02 -.125E+02 -.813E+00 0.667E+01 0.159E+01 0.407E+01 -.103E-03 0.197E-03 -.283E-03 -.450E+01 0.531E+02 -.247E+03 0.493E+01 -.589E+02 0.253E+03 -.448E+00 0.574E+01 -.621E+01 -.239E-03 -.447E-05 -.535E-03 -.333E+02 0.223E+02 -.612E+01 0.397E+02 -.250E+02 0.222E+01 -.634E+01 0.270E+01 0.386E+01 -.518E-04 -.472E-05 -.497E-03 -.450E+01 0.531E+02 -.247E+03 0.493E+01 -.589E+02 0.253E+03 -.448E+00 0.574E+01 -.621E+01 -.239E-03 -.447E-05 -.535E-03 -.333E+02 0.223E+02 -.612E+01 0.397E+02 -.250E+02 0.222E+01 -.634E+01 0.270E+01 0.386E+01 -.518E-04 -.472E-05 -.497E-03 ----------------------------------------------------------------------------------------------- 0.607E+00 0.358E+02 0.150E+03 0.142E-12 0.142E-12 -.710E-12 -.594E+00 -.358E+02 -.150E+03 -.125E-01 0.126E-01 0.484E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19915 -0.13456 15.14024 0.038784 -0.010539 -0.011703 3.40608 4.81573 15.14024 0.038784 -0.010539 -0.011703 6.92892 9.13774 21.22237 0.016670 0.009033 -0.004326 3.32368 4.18745 21.22237 0.016670 0.009033 -0.004326 3.23574 8.19376 19.00967 0.011401 -0.017721 0.015131 3.84778 1.51088 12.63254 0.019384 -0.112224 -0.096403 6.84098 3.24347 19.00967 0.011401 -0.017721 0.015131 0.24255 6.46118 12.63254 0.019384 -0.112224 -0.096403 0.87302 2.45131 18.78918 -0.015409 0.035788 -0.000156 6.35430 7.39673 12.30819 0.029837 -0.028592 0.012919 4.47825 7.40160 18.78918 -0.015409 0.035788 -0.000156 2.74907 2.44644 12.30819 0.029837 -0.028592 0.012919 3.31357 8.73419 20.48500 0.008843 0.009931 -0.013041 3.93546 0.35009 11.77675 -0.012838 0.131370 0.112112 6.91880 3.78389 20.48500 0.008843 0.009931 -0.013041 0.33022 5.30039 11.77675 -0.012838 0.131370 0.112112 3.11183 9.34601 18.14681 0.020220 0.025635 -0.010087 3.60022 0.99411 14.10408 0.007471 0.006053 -0.020348 6.71706 4.39572 18.14681 0.020220 0.025635 -0.010087 -0.00501 5.94441 14.10408 0.007471 0.006053 -0.020348 2.06958 7.28240 18.94306 -0.033801 -0.024802 0.003132 5.14939 2.27894 12.70962 -0.021015 -0.005640 -0.003070 5.67481 2.33211 18.94306 -0.033801 -0.024802 0.003132 1.54415 7.22924 12.70962 -0.021015 -0.005640 -0.003070 1.14095 0.61796 16.57362 0.026932 -0.037320 -0.015929 5.45076 8.78255 14.20980 -0.018675 0.016371 0.015871 4.74619 5.56825 16.57362 0.026932 -0.037320 -0.015929 1.84552 3.83226 14.20980 -0.018675 0.016371 0.015871 1.86961 5.13685 16.64155 0.037059 0.012717 0.023301 4.91586 4.60717 13.88036 0.009668 -0.019569 -0.015730 5.47485 0.18655 16.64155 0.037059 0.012717 0.023301 1.31062 9.55746 13.88036 0.009668 -0.019569 -0.015730 0.54721 7.71904 15.88440 0.011642 -0.037075 -0.048905 6.72369 1.88359 14.65436 -0.049380 -0.036261 0.039711 4.15245 2.76874 15.88440 0.011642 -0.037075 -0.048905 3.11845 6.83388 14.65436 -0.049380 -0.036261 0.039711 1.25268 0.58594 20.65449 0.052881 -0.056912 0.032964 1.23267 7.87804 21.99186 0.023923 0.025534 -0.013171 4.85791 5.53623 20.65449 0.052881 -0.056912 0.032964 4.83790 2.92774 21.99186 0.023923 0.025534 -0.013171 1.75462 5.50374 20.75861 -0.060246 -0.014510 -0.008035 1.82522 2.91824 21.98052 -0.021120 0.073377 0.013267 5.35986 0.55344 20.75861 -0.060246 -0.014510 -0.008035 5.43045 7.86854 21.98052 -0.021120 0.073377 0.013267 3.40818 5.13243 23.14681 -0.023763 0.016811 0.001260 3.29325 3.38834 19.38941 0.024078 0.002643 0.017908 7.01342 0.18214 23.14681 -0.023763 0.016811 0.001260 6.89848 8.33863 19.38941 0.024078 0.002643 0.017908 0.93596 1.34960 17.18118 -0.007130 0.027759 0.022103 5.78444 8.24481 13.37598 -0.015845 0.023498 -0.007010 4.54119 6.29990 17.18118 -0.007130 0.027759 0.022103 2.17921 3.29452 13.37598 -0.015845 0.023498 -0.007010 1.86137 0.10706 16.99195 -0.013149 0.008771 -0.010199 4.76491 9.43615 13.91159 0.036165 -0.035164 -0.011466 5.46661 5.05735 16.99195 -0.013149 0.008771 -0.010199 1.15967 4.48585 13.91159 0.036165 -0.035164 -0.011466 1.15709 4.57310 16.28756 -0.037188 -0.025427 -0.019203 5.77144 5.12650 13.91887 -0.014078 0.013014 0.009712 4.76232 9.52340 16.28756 -0.037188 -0.025427 -0.019203 2.16621 0.17621 13.91887 -0.014078 0.013014 0.009712 1.49516 6.04684 16.56306 -0.010795 0.013231 0.000255 5.01883 3.83976 13.24344 -0.012265 0.018661 0.010996 5.10040 1.09654 16.56306 -0.010795 0.013231 0.000255 1.41360 8.79006 13.24344 -0.012265 0.018661 0.010996 1.45016 7.86808 15.51461 -0.038092 -0.001347 0.013792 6.12341 1.99329 13.81093 -0.016692 -0.006394 -0.015698 5.05539 2.91779 15.51461 -0.038092 -0.001347 0.013792 2.51817 6.94358 13.81093 -0.016692 -0.006394 -0.015698 0.19083 7.03260 15.18082 0.033850 0.030877 0.040224 0.34379 2.36328 14.44584 0.073423 0.034529 -0.008187 3.79606 2.08231 15.18082 0.033850 0.030877 0.040224 3.94903 7.31357 14.44584 0.073423 0.034529 -0.008187 1.09875 1.17604 19.85548 -0.012864 0.036084 -0.028755 1.19948 6.94514 21.64872 -0.002948 -0.010502 0.000060 4.70398 6.12634 19.85548 -0.012864 0.036084 -0.028755 4.80471 1.99484 21.64872 -0.002948 -0.010502 0.000060 2.07575 0.05854 20.45925 -0.028813 0.011070 0.008671 2.07706 8.19816 21.56231 -0.042416 -0.015193 0.010531 5.68098 5.00883 20.45925 -0.028813 0.011070 0.008671 5.68230 3.24786 21.56231 -0.042416 -0.015193 0.010531 0.94356 4.95883 20.54350 0.018430 0.017992 0.003900 0.97656 3.21719 21.55525 0.022297 -0.016319 0.008276 4.54880 0.00853 20.54350 0.018430 0.017992 0.003900 4.58179 8.16749 21.55525 0.022297 -0.016319 0.008276 1.91742 6.09879 19.94520 0.009795 0.005136 -0.008237 1.83376 1.96924 21.70105 -0.008837 -0.066623 -0.022307 5.52265 1.14850 19.94520 0.009795 0.005136 -0.008237 5.43900 6.91954 21.70105 -0.008837 -0.066623 -0.022307 2.73073 5.79038 23.38272 0.013392 -0.004175 -0.027500 2.47348 3.18332 18.88289 -0.022486 -0.009620 -0.014277 6.33597 0.84009 23.38272 0.013392 -0.004175 -0.027500 6.07872 8.13362 18.88289 -0.022486 -0.009620 -0.014277 -0.16909 -0.46428 23.87240 -0.007791 -0.012890 0.024286 0.47536 7.99512 18.90263 0.001492 -0.001070 -0.006638 3.43614 4.48601 23.87240 -0.007791 -0.012890 0.024286 4.08059 3.04483 18.90263 0.001492 -0.001070 -0.006638 ----------------------------------------------------------------------------------- total drift: 0.000687 -0.001562 -0.002935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7913206464 eV energy without entropy= -504.7913206462 energy(sigma->0) = -504.79132065 d Force =-0.4929373E-03[-0.168E-02, 0.691E-03] d Energy =-0.4948140E-03 0.188E-05 d Force =-0.2124864E+02[-0.212E+02,-0.213E+02] d Ewald =-0.2124864E+02-0.289E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4389934E-03 (-0.1138529E+00) number of electron 320.0000002 magnetization augmentation part 24.2894819 magnetization free energy = -0.499469191333E+03 energy without entropy= -0.499469191332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2211953E-02 (-0.2429085E-02) number of electron 320.0000002 magnetization augmentation part 24.2893748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 1.0006 free energy = -0.499471403286E+03 energy without entropy= -0.499471403286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1448164E-03 (-0.5347999E-04) number of electron 320.0000002 magnetization augmentation part 24.2892583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 0.9748 1.9249 free energy = -0.499471258469E+03 energy without entropy= -0.499471258469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6536869E-05 (-0.5012977E-04) number of electron 320.0000002 magnetization augmentation part 24.2893724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.0637 0.9810 0.9810 free energy = -0.499471251932E+03 energy without entropy= -0.499471251932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8322284E-05 (-0.1149203E-04) number of electron 320.0000002 magnetization augmentation part 24.2894343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.3476 1.0605 1.0605 0.8277 free energy = -0.499471243610E+03 energy without entropy= -0.499471243610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2174973E-05 (-0.1525860E-05) number of electron 320.0000002 magnetization augmentation part 24.2894343 magnetization free energy = -0.499471245785E+03 energy without entropy= -0.499471245785E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6403 2 -41.6403 3 -44.6146 4 -44.6146 5-100.0820 6 -96.0428 7-100.0820 8 -96.0428 9 -79.8487 10 -75.7102 11 -79.8487 12 -75.7102 13 -80.1836 14 -75.3073 15 -80.1836 16 -75.3073 17 -79.4157 18 -76.1816 19 -79.4157 20 -76.1816 21 -79.7633 22 -75.9490 23 -79.7633 24 -75.9490 25 -78.5485 26 -77.0879 27 -78.5485 28 -77.0879 29 -78.4541 30 -76.6405 31 -78.4541 32 -76.6405 33 -77.5484 34 -77.3063 35 -77.5484 36 -77.3063 37 -80.7511 38 -80.7386 39 -80.7511 40 -80.7386 41 -80.7168 42 -80.5735 43 -80.7168 44 -80.5735 45 -81.6537 46 -79.9007 47 -81.6537 48 -79.9007 49 -42.4906 50 -39.3622 51 -42.4906 52 -39.3622 53 -42.3214 54 -40.5146 55 -42.3214 56 -40.5146 57 -42.3258 58 -39.8401 59 -42.3258 60 -39.8401 61 -41.9298 62 -39.7583 63 -41.9298 64 -39.7583 65 -41.3710 66 -39.7150 67 -41.3710 68 -39.7150 69 -40.0075 70 -41.0412 71 -40.0075 72 -41.0412 73 -43.7523 74 -44.1838 75 -43.7523 76 -44.1838 77 -44.1172 78 -44.1216 79 -44.1172 80 -44.1216 81 -44.0495 82 -44.0872 83 -44.0495 84 -44.0872 85 -43.4689 86 -44.0620 87 -43.4689 88 -44.0620 89 -45.4995 90 -43.2967 91 -45.4995 92 -43.2967 93 -45.4805 94 -43.2438 95 -45.4805 96 -43.2438 E-fermi : -1.7168 XC(G=0): -4.2232 alpha+bet : -3.1374 Fermi energy: -1.7168433804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5299 2.00000 2 -28.5119 2.00000 3 -26.3569 2.00000 4 -26.3475 2.00000 5 -25.7257 2.00000 6 -25.6291 2.00000 7 -25.5252 2.00000 8 -25.4448 2.00000 9 -25.4259 2.00000 10 -25.1942 2.00000 11 -25.0738 2.00000 12 -25.0258 2.00000 13 -24.6229 2.00000 14 -24.6165 2.00000 15 -24.4381 2.00000 16 -24.4159 2.00000 17 -24.3897 2.00000 18 -24.3713 2.00000 19 -24.3307 2.00000 20 -24.3159 2.00000 21 -24.1476 2.00000 22 -24.0455 2.00000 23 -23.3205 2.00000 24 -23.2947 2.00000 25 -23.1800 2.00000 26 -23.1763 2.00000 27 -22.1680 2.00000 28 -22.1665 2.00000 29 -21.8432 2.00000 30 -21.8370 2.00000 31 -21.6174 2.00000 32 -21.5338 2.00000 33 -21.3027 2.00000 34 -21.1919 2.00000 35 -20.3784 2.00000 36 -20.3147 2.00000 37 -20.2961 2.00000 38 -20.2653 2.00000 39 -20.1049 2.00000 40 -20.0306 2.00000 41 -14.8416 2.00000 42 -14.4491 2.00000 43 -14.2086 2.00000 44 -14.1848 2.00000 45 -13.8617 2.00000 46 -13.7344 2.00000 47 -13.4706 2.00000 48 -13.1416 2.00000 49 -12.9606 2.00000 50 -12.8408 2.00000 51 -12.8345 2.00000 52 -12.8166 2.00000 53 -12.6067 2.00000 54 -12.5767 2.00000 55 -12.0623 2.00000 56 -11.8580 2.00000 57 -11.7780 2.00000 58 -11.6400 2.00000 59 -11.5847 2.00000 60 -11.3365 2.00000 61 -11.3091 2.00000 62 -11.2254 2.00000 63 -11.0485 2.00000 64 -10.8882 2.00000 65 -10.8287 2.00000 66 -10.7211 2.00000 67 -10.7155 2.00000 68 -10.7068 2.00000 69 -10.5897 2.00000 70 -10.4830 2.00000 71 -10.4055 2.00000 72 -10.2457 2.00000 73 -10.1731 2.00000 74 -10.0576 2.00000 75 -10.0364 2.00000 76 -10.0239 2.00000 77 -9.9804 2.00000 78 -9.7710 2.00000 79 -9.7604 2.00000 80 -9.7508 2.00000 81 -9.7337 2.00000 82 -9.6143 2.00000 83 -9.6079 2.00000 84 -9.4799 2.00000 85 -9.1754 2.00000 86 -8.8816 2.00000 87 -8.7273 2.00000 88 -8.6879 2.00000 89 -8.5113 2.00000 90 -8.4878 2.00000 91 -8.4826 2.00000 92 -8.3625 2.00000 93 -8.3581 2.00000 94 -8.3198 2.00000 95 -8.2169 2.00000 96 -8.1716 2.00000 97 -8.0968 2.00000 98 -8.0941 2.00000 99 -7.9785 2.00000 100 -7.9695 2.00000 101 -7.9094 2.00000 102 -7.9075 2.00000 103 -7.8955 2.00000 104 -7.8438 2.00000 105 -7.8210 2.00000 106 -7.8205 2.00000 107 -7.7522 2.00000 108 -7.7422 2.00000 109 -7.7253 2.00000 110 -7.5287 2.00000 111 -7.5215 2.00000 112 -7.4867 2.00000 113 -7.4600 2.00000 114 -7.3192 2.00000 115 -7.1467 2.00000 116 -6.9416 2.00000 117 -6.8025 2.00000 118 -6.7847 2.00000 119 -6.7696 2.00000 120 -6.7228 2.00000 121 -6.7118 2.00000 122 -6.6795 2.00000 123 -6.4950 2.00000 124 -6.4920 2.00000 125 -6.3390 2.00000 126 -6.3261 2.00000 127 -6.2358 2.00000 128 -6.2332 2.00000 129 -6.1844 2.00000 130 -6.0533 2.00000 131 -6.0410 2.00000 132 -5.9795 2.00000 133 -5.3839 2.00000 134 -5.3380 2.00000 135 -5.3254 2.00000 136 -5.2229 2.00000 137 -5.0451 2.00000 138 -4.9836 2.00000 139 -4.8593 2.00000 140 -4.7673 2.00000 141 -4.5169 2.00000 142 -4.4869 2.00000 143 -4.4351 2.00000 144 -4.2880 2.00000 145 -4.2706 2.00000 146 -4.1605 2.00000 147 -3.9360 2.00000 148 -3.9101 2.00000 149 -3.8087 2.00000 150 -3.8066 2.00000 151 -3.7045 2.00000 152 -3.6845 2.00000 153 -3.5552 2.00000 154 -3.4251 2.00000 155 -2.4750 2.00000 156 -2.4136 2.00000 157 -2.2607 2.00000 158 -2.1576 2.00000 159 -1.9553 2.00000 160 -1.9297 2.00000 161 -1.5074 0.00000 162 -0.2851 0.00000 163 -0.0040 0.00000 164 0.3619 0.00000 165 1.0247 0.00000 166 1.2484 0.00000 167 1.5154 0.00000 168 1.8365 0.00000 169 1.9566 0.00000 170 1.9801 0.00000 171 1.9908 0.00000 172 2.2460 0.00000 173 2.4571 0.00000 174 2.4998 0.00000 175 2.6878 0.00000 176 2.7615 0.00000 177 2.8631 0.00000 178 2.9510 0.00000 179 2.9817 0.00000 180 3.0143 0.00000 181 3.0217 0.00000 182 3.1759 0.00000 183 3.2025 0.00000 184 3.2938 0.00000 185 3.3910 0.00000 186 3.4708 0.00000 187 3.5526 0.00000 188 3.7433 0.00000 189 3.7469 0.00000 190 3.7978 0.00000 191 3.8063 0.00000 192 3.9386 0.00000 193 4.1193 0.00000 194 4.1315 0.00000 195 4.1535 0.00000 196 4.2045 0.00000 197 4.2731 0.00000 198 4.4773 0.00000 199 4.5225 0.00000 200 4.6047 0.00000 201 4.7270 0.00000 202 4.9760 0.00000 203 4.9772 0.00000 204 5.0425 0.00000 205 5.1713 0.00000 206 5.2353 0.00000 207 5.2898 0.00000 208 5.2901 0.00000 209 5.3363 0.00000 210 5.3542 0.00000 211 5.4728 0.00000 212 5.4990 0.00000 213 5.5593 0.00000 214 5.5818 0.00000 215 5.6572 0.00000 216 5.6595 0.00000 217 5.7546 0.00000 218 5.7942 0.00000 219 5.8119 0.00000 220 5.8635 0.00000 221 5.8883 0.00000 222 5.9555 0.00000 223 5.9887 0.00000 224 6.0612 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5233 2.00000 2 -28.5142 2.00000 3 -26.3541 2.00000 4 -26.3494 2.00000 5 -25.7068 2.00000 6 -25.6606 2.00000 7 -25.5022 2.00000 8 -25.4636 2.00000 9 -25.3786 2.00000 10 -25.2636 2.00000 11 -25.0663 2.00000 12 -25.0433 2.00000 13 -24.6775 2.00000 14 -24.6658 2.00000 15 -24.4378 2.00000 16 -24.4315 2.00000 17 -24.4235 2.00000 18 -24.4204 2.00000 19 -24.2174 2.00000 20 -24.1868 2.00000 21 -24.1252 2.00000 22 -24.0492 2.00000 23 -23.3156 2.00000 24 -23.3026 2.00000 25 -23.1787 2.00000 26 -23.1769 2.00000 27 -22.1646 2.00000 28 -22.1635 2.00000 29 -21.8709 2.00000 30 -21.8706 2.00000 31 -21.5732 2.00000 32 -21.5308 2.00000 33 -21.2669 2.00000 34 -21.2145 2.00000 35 -20.3607 2.00000 36 -20.3227 2.00000 37 -20.2990 2.00000 38 -20.2896 2.00000 39 -20.0808 2.00000 40 -20.0437 2.00000 41 -14.8141 2.00000 42 -14.6386 2.00000 43 -14.2029 2.00000 44 -14.1905 2.00000 45 -13.8659 2.00000 46 -13.7871 2.00000 47 -13.3301 2.00000 48 -13.2674 2.00000 49 -13.0872 2.00000 50 -13.0296 2.00000 51 -12.7836 2.00000 52 -12.7601 2.00000 53 -12.5765 2.00000 54 -12.5126 2.00000 55 -11.9785 2.00000 56 -11.9301 2.00000 57 -11.6042 2.00000 58 -11.5274 2.00000 59 -11.4938 2.00000 60 -11.2857 2.00000 61 -11.2598 2.00000 62 -11.2384 2.00000 63 -10.9943 2.00000 64 -10.8964 2.00000 65 -10.8300 2.00000 66 -10.7878 2.00000 67 -10.7504 2.00000 68 -10.6457 2.00000 69 -10.5765 2.00000 70 -10.4909 2.00000 71 -10.2968 2.00000 72 -10.2247 2.00000 73 -10.1097 2.00000 74 -10.0810 2.00000 75 -10.0433 2.00000 76 -9.9997 2.00000 77 -9.9731 2.00000 78 -9.9702 2.00000 79 -9.7656 2.00000 80 -9.7515 2.00000 81 -9.6953 2.00000 82 -9.5899 2.00000 83 -9.5536 2.00000 84 -9.4532 2.00000 85 -9.1277 2.00000 86 -8.8861 2.00000 87 -8.8128 2.00000 88 -8.7110 2.00000 89 -8.5761 2.00000 90 -8.5483 2.00000 91 -8.3947 2.00000 92 -8.3655 2.00000 93 -8.3208 2.00000 94 -8.2880 2.00000 95 -8.2119 2.00000 96 -8.1370 2.00000 97 -8.1054 2.00000 98 -8.0988 2.00000 99 -8.0600 2.00000 100 -8.0327 2.00000 101 -8.0142 2.00000 102 -7.9756 2.00000 103 -7.9368 2.00000 104 -7.8318 2.00000 105 -7.8154 2.00000 106 -7.7622 2.00000 107 -7.7489 2.00000 108 -7.7057 2.00000 109 -7.6567 2.00000 110 -7.5439 2.00000 111 -7.5049 2.00000 112 -7.5007 2.00000 113 -7.4618 2.00000 114 -7.4546 2.00000 115 -7.0777 2.00000 116 -7.0308 2.00000 117 -6.8305 2.00000 118 -6.8213 2.00000 119 -6.7371 2.00000 120 -6.7180 2.00000 121 -6.6904 2.00000 122 -6.6431 2.00000 123 -6.4258 2.00000 124 -6.4084 2.00000 125 -6.3469 2.00000 126 -6.3335 2.00000 127 -6.2880 2.00000 128 -6.2076 2.00000 129 -6.1832 2.00000 130 -6.1621 2.00000 131 -6.0932 2.00000 132 -6.0689 2.00000 133 -5.4011 2.00000 134 -5.3703 2.00000 135 -5.3137 2.00000 136 -5.2321 2.00000 137 -5.0195 2.00000 138 -4.9839 2.00000 139 -4.8415 2.00000 140 -4.8019 2.00000 141 -4.5087 2.00000 142 -4.5049 2.00000 143 -4.3735 2.00000 144 -4.3159 2.00000 145 -4.2768 2.00000 146 -4.2352 2.00000 147 -3.9477 2.00000 148 -3.9422 2.00000 149 -3.7895 2.00000 150 -3.7745 2.00000 151 -3.7065 2.00000 152 -3.7051 2.00000 153 -3.5127 2.00000 154 -3.4477 2.00000 155 -2.4461 2.00000 156 -2.4169 2.00000 157 -2.2315 2.00000 158 -2.1805 2.00000 159 -1.9559 2.00000 160 -1.9438 2.00000 161 -1.1595 0.00000 162 -0.4462 0.00000 163 0.3410 0.00000 164 0.4591 0.00000 165 0.7379 0.00000 166 1.1776 0.00000 167 1.4929 0.00000 168 1.6362 0.00000 169 1.8046 0.00000 170 1.8531 0.00000 171 2.1851 0.00000 172 2.3446 0.00000 173 2.4697 0.00000 174 2.4785 0.00000 175 2.5917 0.00000 176 2.7307 0.00000 177 2.7814 0.00000 178 2.9105 0.00000 179 3.0783 0.00000 180 3.0910 0.00000 181 3.1310 0.00000 182 3.1583 0.00000 183 3.2996 0.00000 184 3.3769 0.00000 185 3.3871 0.00000 186 3.4908 0.00000 187 3.5241 0.00000 188 3.6681 0.00000 189 3.7839 0.00000 190 3.8323 0.00000 191 3.8991 0.00000 192 4.0371 0.00000 193 4.1958 0.00000 194 4.2531 0.00000 195 4.3109 0.00000 196 4.3677 0.00000 197 4.4415 0.00000 198 4.5237 0.00000 199 4.6264 0.00000 200 4.6388 0.00000 201 4.8097 0.00000 202 4.8108 0.00000 203 4.8831 0.00000 204 4.9976 0.00000 205 5.0261 0.00000 206 5.1188 0.00000 207 5.1555 0.00000 208 5.2242 0.00000 209 5.2977 0.00000 210 5.4056 0.00000 211 5.4288 0.00000 212 5.4852 0.00000 213 5.5492 0.00000 214 5.5726 0.00000 215 5.6559 0.00000 216 5.6852 0.00000 217 5.7497 0.00000 218 5.7969 0.00000 219 5.8038 0.00000 220 5.8491 0.00000 221 5.9059 0.00000 222 5.9344 0.00000 223 6.0237 0.00000 224 6.0404 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5209 2.00000 2 -28.5209 2.00000 3 -26.3521 2.00000 4 -26.3521 2.00000 5 -25.6722 2.00000 6 -25.6722 2.00000 7 -25.5436 2.00000 8 -25.5436 2.00000 9 -25.2257 2.00000 10 -25.2257 2.00000 11 -25.0862 2.00000 12 -25.0862 2.00000 13 -24.6183 2.00000 14 -24.6183 2.00000 15 -24.4271 2.00000 16 -24.4271 2.00000 17 -24.3799 2.00000 18 -24.3799 2.00000 19 -24.3239 2.00000 20 -24.3239 2.00000 21 -24.0922 2.00000 22 -24.0922 2.00000 23 -23.3081 2.00000 24 -23.3081 2.00000 25 -23.1782 2.00000 26 -23.1782 2.00000 27 -22.1673 2.00000 28 -22.1673 2.00000 29 -21.8412 2.00000 30 -21.8412 2.00000 31 -21.5736 2.00000 32 -21.5736 2.00000 33 -21.2517 2.00000 34 -21.2517 2.00000 35 -20.3425 2.00000 36 -20.3425 2.00000 37 -20.2797 2.00000 38 -20.2797 2.00000 39 -20.0690 2.00000 40 -20.0690 2.00000 41 -14.6968 2.00000 42 -14.6968 2.00000 43 -14.1968 2.00000 44 -14.1968 2.00000 45 -13.6274 2.00000 46 -13.6274 2.00000 47 -13.4397 2.00000 48 -13.4397 2.00000 49 -12.9101 2.00000 50 -12.9101 2.00000 51 -12.8151 2.00000 52 -12.8151 2.00000 53 -12.6345 2.00000 54 -12.6345 2.00000 55 -11.9132 2.00000 56 -11.9132 2.00000 57 -11.6509 2.00000 58 -11.6509 2.00000 59 -11.4877 2.00000 60 -11.4877 2.00000 61 -11.2922 2.00000 62 -11.2922 2.00000 63 -10.9383 2.00000 64 -10.9383 2.00000 65 -10.7907 2.00000 66 -10.7907 2.00000 67 -10.7585 2.00000 68 -10.7585 2.00000 69 -10.5729 2.00000 70 -10.5729 2.00000 71 -10.3019 2.00000 72 -10.3019 2.00000 73 -10.0924 2.00000 74 -10.0924 2.00000 75 -10.0264 2.00000 76 -10.0264 2.00000 77 -9.8388 2.00000 78 -9.8388 2.00000 79 -9.7354 2.00000 80 -9.7354 2.00000 81 -9.6988 2.00000 82 -9.6988 2.00000 83 -9.5700 2.00000 84 -9.5700 2.00000 85 -8.9968 2.00000 86 -8.9968 2.00000 87 -8.7036 2.00000 88 -8.7036 2.00000 89 -8.5128 2.00000 90 -8.5128 2.00000 91 -8.4518 2.00000 92 -8.4518 2.00000 93 -8.3304 2.00000 94 -8.3304 2.00000 95 -8.1590 2.00000 96 -8.1590 2.00000 97 -8.1000 2.00000 98 -8.1000 2.00000 99 -8.0187 2.00000 100 -8.0187 2.00000 101 -7.9563 2.00000 102 -7.9563 2.00000 103 -7.8503 2.00000 104 -7.8503 2.00000 105 -7.7619 2.00000 106 -7.7619 2.00000 107 -7.7321 2.00000 108 -7.7321 2.00000 109 -7.5732 2.00000 110 -7.5732 2.00000 111 -7.4891 2.00000 112 -7.4891 2.00000 113 -7.4572 2.00000 114 -7.4572 2.00000 115 -7.0934 2.00000 116 -7.0934 2.00000 117 -6.8745 2.00000 118 -6.8745 2.00000 119 -6.7107 2.00000 120 -6.7107 2.00000 121 -6.6833 2.00000 122 -6.6833 2.00000 123 -6.4475 2.00000 124 -6.4475 2.00000 125 -6.3111 2.00000 126 -6.3111 2.00000 127 -6.2123 2.00000 128 -6.2123 2.00000 129 -6.1545 2.00000 130 -6.1545 2.00000 131 -6.0164 2.00000 132 -6.0164 2.00000 133 -5.3336 2.00000 134 -5.3336 2.00000 135 -5.2729 2.00000 136 -5.2729 2.00000 137 -5.0274 2.00000 138 -5.0274 2.00000 139 -4.8055 2.00000 140 -4.8055 2.00000 141 -4.4909 2.00000 142 -4.4909 2.00000 143 -4.3376 2.00000 144 -4.3376 2.00000 145 -4.2644 2.00000 146 -4.2644 2.00000 147 -3.9376 2.00000 148 -3.9376 2.00000 149 -3.7756 2.00000 150 -3.7756 2.00000 151 -3.7254 2.00000 152 -3.7254 2.00000 153 -3.4832 2.00000 154 -3.4832 2.00000 155 -2.4359 2.00000 156 -2.4359 2.00000 157 -2.2090 2.00000 158 -2.2090 2.00000 159 -1.9480 2.00000 160 -1.9480 2.00000 161 -1.0829 0.00000 162 -1.0829 0.00000 163 0.4048 0.00000 164 0.4048 0.00000 165 1.2298 0.00000 166 1.2298 0.00000 167 1.5719 0.00000 168 1.5719 0.00000 169 1.9064 0.00000 170 1.9064 0.00000 171 2.1631 0.00000 172 2.1631 0.00000 173 2.4843 0.00000 174 2.4843 0.00000 175 2.6489 0.00000 176 2.6489 0.00000 177 2.9005 0.00000 178 2.9005 0.00000 179 3.0099 0.00000 180 3.0099 0.00000 181 3.1086 0.00000 182 3.1086 0.00000 183 3.2358 0.00000 184 3.2358 0.00000 185 3.4298 0.00000 186 3.4298 0.00000 187 3.6012 0.00000 188 3.6012 0.00000 189 3.7330 0.00000 190 3.7330 0.00000 191 3.9266 0.00000 192 3.9266 0.00000 193 4.2831 0.00000 194 4.2831 0.00000 195 4.3910 0.00000 196 4.3910 0.00000 197 4.4997 0.00000 198 4.4997 0.00000 199 4.6154 0.00000 200 4.6154 0.00000 201 4.7797 0.00000 202 4.7797 0.00000 203 4.9355 0.00000 204 4.9355 0.00000 205 5.0131 0.00000 206 5.0131 0.00000 207 5.1985 0.00000 208 5.1985 0.00000 209 5.2242 0.00000 210 5.2242 0.00000 211 5.4486 0.00000 212 5.4486 0.00000 213 5.5324 0.00000 214 5.5324 0.00000 215 5.6199 0.00000 216 5.6199 0.00000 217 5.7123 0.00000 218 5.7123 0.00000 219 5.8442 0.00000 220 5.8442 0.00000 221 5.9256 0.00000 222 5.9256 0.00000 223 5.9851 0.00000 224 5.9851 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5189 2.00000 2 -28.5186 2.00000 3 -26.3528 2.00000 4 -26.3505 2.00000 5 -25.6648 2.00000 6 -25.6541 2.00000 7 -25.5667 2.00000 8 -25.5604 2.00000 9 -25.2218 2.00000 10 -25.2033 2.00000 11 -25.1080 2.00000 12 -25.1006 2.00000 13 -24.6827 2.00000 14 -24.6790 2.00000 15 -24.4344 2.00000 16 -24.4270 2.00000 17 -24.4254 2.00000 18 -24.4214 2.00000 19 -24.2049 2.00000 20 -24.2031 2.00000 21 -24.0824 2.00000 22 -24.0803 2.00000 23 -23.3160 2.00000 24 -23.3015 2.00000 25 -23.1795 2.00000 26 -23.1770 2.00000 27 -22.1655 2.00000 28 -22.1627 2.00000 29 -21.8783 2.00000 30 -21.8679 2.00000 31 -21.5635 2.00000 32 -21.5277 2.00000 33 -21.2728 2.00000 34 -21.2166 2.00000 35 -20.3618 2.00000 36 -20.3257 2.00000 37 -20.2938 2.00000 38 -20.2906 2.00000 39 -20.0871 2.00000 40 -20.0372 2.00000 41 -14.7672 2.00000 42 -14.7207 2.00000 43 -14.2051 2.00000 44 -14.1882 2.00000 45 -13.7472 2.00000 46 -13.7206 2.00000 47 -13.4087 2.00000 48 -13.3640 2.00000 49 -13.0888 2.00000 50 -13.0476 2.00000 51 -12.8128 2.00000 52 -12.7529 2.00000 53 -12.5510 2.00000 54 -12.5503 2.00000 55 -11.8629 2.00000 56 -11.7797 2.00000 57 -11.6883 2.00000 58 -11.6595 2.00000 59 -11.4507 2.00000 60 -11.3265 2.00000 61 -11.3047 2.00000 62 -11.1482 2.00000 63 -10.9874 2.00000 64 -10.9059 2.00000 65 -10.8244 2.00000 66 -10.8189 2.00000 67 -10.7720 2.00000 68 -10.6649 2.00000 69 -10.6077 2.00000 70 -10.4459 2.00000 71 -10.2495 2.00000 72 -10.2237 2.00000 73 -10.0867 2.00000 74 -10.0835 2.00000 75 -10.0397 2.00000 76 -9.9934 2.00000 77 -9.9803 2.00000 78 -9.9464 2.00000 79 -9.7304 2.00000 80 -9.6905 2.00000 81 -9.6887 2.00000 82 -9.6770 2.00000 83 -9.5391 2.00000 84 -9.5298 2.00000 85 -9.0787 2.00000 86 -9.0256 2.00000 87 -8.7535 2.00000 88 -8.7425 2.00000 89 -8.6204 2.00000 90 -8.5576 2.00000 91 -8.3973 2.00000 92 -8.3707 2.00000 93 -8.2927 2.00000 94 -8.2881 2.00000 95 -8.1763 2.00000 96 -8.1731 2.00000 97 -8.1073 2.00000 98 -8.1045 2.00000 99 -8.0629 2.00000 100 -8.0527 2.00000 101 -7.9890 2.00000 102 -7.9741 2.00000 103 -7.8850 2.00000 104 -7.8530 2.00000 105 -7.7758 2.00000 106 -7.7572 2.00000 107 -7.6690 2.00000 108 -7.6608 2.00000 109 -7.5924 2.00000 110 -7.5695 2.00000 111 -7.5603 2.00000 112 -7.4765 2.00000 113 -7.4603 2.00000 114 -7.4142 2.00000 115 -7.1806 2.00000 116 -7.0322 2.00000 117 -6.9844 2.00000 118 -6.7652 2.00000 119 -6.7389 2.00000 120 -6.7232 2.00000 121 -6.6785 2.00000 122 -6.6442 2.00000 123 -6.4721 2.00000 124 -6.3837 2.00000 125 -6.3553 2.00000 126 -6.2844 2.00000 127 -6.2657 2.00000 128 -6.2251 2.00000 129 -6.1842 2.00000 130 -6.1731 2.00000 131 -6.0816 2.00000 132 -6.0718 2.00000 133 -5.4315 2.00000 134 -5.3432 2.00000 135 -5.3016 2.00000 136 -5.2085 2.00000 137 -5.0236 2.00000 138 -4.9641 2.00000 139 -4.8521 2.00000 140 -4.8338 2.00000 141 -4.5410 2.00000 142 -4.4320 2.00000 143 -4.3988 2.00000 144 -4.3349 2.00000 145 -4.2567 2.00000 146 -4.2387 2.00000 147 -3.9488 2.00000 148 -3.9333 2.00000 149 -3.8266 2.00000 150 -3.7485 2.00000 151 -3.7193 2.00000 152 -3.7154 2.00000 153 -3.4953 2.00000 154 -3.4458 2.00000 155 -2.4569 2.00000 156 -2.4157 2.00000 157 -2.2393 2.00000 158 -2.1667 2.00000 159 -1.9564 2.00000 160 -1.9391 2.00000 161 -0.8867 0.00000 162 -0.7481 0.00000 163 0.2219 0.00000 164 0.3123 0.00000 165 0.9353 0.00000 166 1.0741 0.00000 167 1.5305 0.00000 168 1.6893 0.00000 169 2.0561 0.00000 170 2.0932 0.00000 171 2.1645 0.00000 172 2.2985 0.00000 173 2.4668 0.00000 174 2.5617 0.00000 175 2.6558 0.00000 176 2.6728 0.00000 177 2.8207 0.00000 178 2.9244 0.00000 179 3.0037 0.00000 180 3.1194 0.00000 181 3.1415 0.00000 182 3.1611 0.00000 183 3.2550 0.00000 184 3.2593 0.00000 185 3.3391 0.00000 186 3.4418 0.00000 187 3.5767 0.00000 188 3.6109 0.00000 189 3.7078 0.00000 190 3.7109 0.00000 191 3.9114 0.00000 192 3.9320 0.00000 193 4.1679 0.00000 194 4.1758 0.00000 195 4.3299 0.00000 196 4.4005 0.00000 197 4.5063 0.00000 198 4.5150 0.00000 199 4.6724 0.00000 200 4.6966 0.00000 201 4.8031 0.00000 202 4.8574 0.00000 203 4.8707 0.00000 204 4.9884 0.00000 205 4.9967 0.00000 206 5.0110 0.00000 207 5.0625 0.00000 208 5.2008 0.00000 209 5.2489 0.00000 210 5.3621 0.00000 211 5.4112 0.00000 212 5.4887 0.00000 213 5.6099 0.00000 214 5.6104 0.00000 215 5.6585 0.00000 216 5.6634 0.00000 217 5.7086 0.00000 218 5.7220 0.00000 219 5.7720 0.00000 220 5.8411 0.00000 221 5.8842 0.00000 222 5.8916 0.00000 223 5.9413 0.00000 224 6.0100 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.001 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.016 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.016 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.001 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.001 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289028 Edisp (eV): -5.32067 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78912.09933 79323.78839-85836.52862 -395.45527 384.31488 323.99708 Hartree 83695.86234 84033.68493-78075.30933 -202.81940 186.51592 188.20835 E(xc) -1470.72213 -1470.06593 -1473.70958 -0.95372 1.04308 0.87039 Local ************************159547.37925 561.47473 -531.32028 -485.09730 n-local -842.98327 -835.41856 -856.98099 -2.86849 0.77772 1.10885 augment 207.33102 208.64185 219.90219 2.36873 -2.57630 -1.65859 Kinetic 6071.50271 6076.91056 6265.13302 38.97012 -38.61189 -28.27461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74080 -6.50737 -5.86851 0.09161 -0.10543 -0.01384 ------------------------------------------------------------------------------------- Total 3.09930 0.71761 -3.24393 0.80831 0.03770 -0.85967 in kB 2.67532 0.61944 -2.80017 0.69774 0.03254 -0.74207 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.322E+01 0.127E+01 0.146E+03 -.259E+01 -.808E+00 -.147E+03 -.599E+00 -.495E+00 0.146E+01 0.234E-04 0.161E-03 -.422E-03 0.322E+01 0.127E+01 0.146E+03 -.259E+01 -.808E+00 -.147E+03 -.599E+00 -.495E+00 0.146E+01 0.234E-04 0.161E-03 -.422E-03 -.497E+00 0.926E+00 -.280E+03 0.257E+00 -.153E+01 0.279E+03 0.255E+00 0.611E+00 0.109E+01 0.328E-03 -.719E-04 0.533E-03 -.497E+00 0.926E+00 -.280E+03 0.257E+00 -.153E+01 0.279E+03 0.255E+00 0.611E+00 0.109E+01 0.328E-03 -.719E-04 0.533E-03 -.918E+01 -.654E+01 -.290E+03 0.785E+01 0.807E+01 0.284E+03 0.131E+01 -.154E+01 0.593E+01 -.771E-03 -.774E-05 0.159E-02 0.528E+01 0.318E+01 0.993E+03 -.646E+01 -.605E+01 -.999E+03 0.117E+01 0.282E+01 0.608E+01 0.317E-02 -.199E-02 -.214E-02 -.918E+01 -.654E+01 -.290E+03 0.785E+01 0.807E+01 0.284E+03 0.131E+01 -.154E+01 0.593E+01 -.771E-03 -.774E-05 0.159E-02 0.528E+01 0.318E+01 0.993E+03 -.646E+01 -.605E+01 -.999E+03 0.117E+01 0.282E+01 0.608E+01 0.317E-02 -.199E-02 -.214E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.220E+02 0.986E+01 0.117E-02 0.832E-03 0.424E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.189E+02 -.113E-02 -.567E-03 -.193E-02 -.188E+03 0.109E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.220E+02 0.986E+01 0.117E-02 0.832E-03 0.424E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.255E+02 0.189E+02 -.113E-02 -.567E-03 -.193E-02 -.135E+02 -.881E+02 -.863E+03 0.152E+02 0.988E+02 0.893E+03 -.167E+01 -.107E+02 -.305E+02 0.235E-03 0.168E-02 0.197E-03 -.149E+02 0.234E+03 0.125E+04 0.180E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.329E+02 -.389E-02 0.243E-02 -.172E-02 -.135E+02 -.881E+02 -.863E+03 0.152E+02 0.988E+02 0.893E+03 -.167E+01 -.107E+02 -.305E+02 0.235E-03 0.168E-02 0.197E-03 -.149E+02 0.234E+03 0.125E+04 0.180E+02 -.276E+03 -.128E+04 -.307E+01 0.421E+02 0.329E+02 -.389E-02 0.243E-02 -.172E-02 0.507E+01 -.204E+03 0.310E+02 -.695E+01 0.245E+03 -.615E+02 0.189E+01 -.411E+02 0.305E+02 -.659E-03 0.261E-04 -.693E-03 0.611E+02 0.986E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.293E+02 -.168E-02 0.110E-03 -.229E-02 0.507E+01 -.204E+03 0.310E+02 -.695E+01 0.245E+03 -.615E+02 0.189E+01 -.411E+02 0.305E+02 -.659E-03 0.261E-04 -.693E-03 0.611E+02 0.986E+02 0.481E+03 -.661E+02 -.112E+03 -.452E+03 0.495E+01 0.132E+02 -.293E+02 -.168E-02 0.110E-03 -.229E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.836E+01 0.467E-03 -.977E-03 0.254E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 -.190E-02 0.376E-03 -.333E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.836E+01 0.467E-03 -.977E-03 0.254E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.719E+01 -.190E-02 0.376E-03 -.333E-02 -.729E+01 -.164E+02 0.198E+03 -.698E+01 0.104E+02 -.233E+03 0.143E+02 0.592E+01 0.353E+02 -.418E-03 -.168E-02 -.891E-03 0.175E+02 0.300E+02 0.597E+03 -.855E+01 -.414E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 -.314E-02 0.270E-02 -.162E-02 -.729E+01 -.164E+02 0.198E+03 -.698E+01 0.104E+02 -.233E+03 0.143E+02 0.592E+01 0.353E+02 -.418E-03 -.168E-02 -.891E-03 0.175E+02 0.300E+02 0.597E+03 -.855E+01 -.414E+02 -.571E+03 -.897E+01 0.114E+02 -.264E+02 -.314E-02 0.270E-02 -.162E-02 -.357E+02 0.398E+02 0.936E+02 0.714E+02 -.501E+02 -.737E+02 -.356E+02 0.102E+02 -.199E+02 -.246E-02 0.465E-02 -.433E-03 0.453E+02 -.550E+02 0.736E+03 -.684E+02 0.626E+02 -.725E+03 0.232E+02 -.756E+01 -.113E+02 -.146E-02 -.247E-02 -.947E-03 -.357E+02 0.398E+02 0.936E+02 0.714E+02 -.501E+02 -.737E+02 -.356E+02 0.102E+02 -.199E+02 -.246E-02 0.465E-02 -.433E-03 0.453E+02 -.550E+02 0.736E+03 -.684E+02 0.626E+02 -.725E+03 0.232E+02 -.756E+01 -.113E+02 -.146E-02 -.247E-02 -.947E-03 0.546E+02 -.289E+02 0.173E+03 -.755E+02 0.385E+02 -.142E+03 0.209E+02 -.963E+01 -.306E+02 -.168E-02 -.323E-02 -.131E-02 -.574E+02 -.963E+01 0.518E+03 0.436E+02 -.355E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.262E-02 -.879E-03 -.256E-02 0.546E+02 -.289E+02 0.173E+03 -.755E+02 0.385E+02 -.142E+03 0.209E+02 -.963E+01 -.306E+02 -.168E-02 -.323E-02 -.131E-02 -.574E+02 -.963E+01 0.518E+03 0.436E+02 -.355E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.262E-02 -.879E-03 -.256E-02 0.210E+01 -.695E+01 -.758E+03 -.199E+02 0.863E+01 0.787E+03 0.178E+02 -.170E+01 -.281E+02 0.380E-02 -.887E-03 0.305E-02 0.333E+02 0.680E+01 -.109E+04 -.540E+02 0.954E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.300E-02 0.319E-02 0.130E-02 0.210E+01 -.695E+01 -.758E+03 -.199E+02 0.863E+01 0.787E+03 0.178E+02 -.170E+01 -.281E+02 0.380E-02 -.887E-03 0.305E-02 0.333E+02 0.680E+01 -.109E+04 -.540E+02 0.954E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.300E-02 0.319E-02 0.130E-02 0.265E+01 0.350E+00 -.784E+03 0.141E+02 0.233E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.366E-03 0.304E-03 0.278E-02 -.335E+02 0.964E+01 -.108E+04 0.554E+02 0.795E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 0.291E-02 -.133E-03 0.192E-02 0.265E+01 0.350E+00 -.784E+03 0.141E+02 0.233E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.366E-03 0.304E-03 0.278E-02 -.335E+02 0.964E+01 -.108E+04 0.554E+02 0.795E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 0.291E-02 -.133E-03 0.192E-02 -.330E+02 -.295E+02 -.110E+04 0.601E+02 0.324E+02 0.107E+04 -.271E+02 -.290E+01 0.323E+02 0.659E-02 -.606E-02 0.314E-02 0.552E+01 -.830E+01 -.395E+03 -.423E+01 0.237E+02 0.419E+03 -.129E+01 -.154E+02 -.248E+02 0.372E-02 -.150E-02 0.251E-02 -.330E+02 -.295E+02 -.110E+04 0.601E+02 0.324E+02 0.107E+04 -.271E+02 -.290E+01 0.323E+02 0.659E-02 -.606E-02 0.314E-02 0.552E+01 -.830E+01 -.395E+03 -.423E+01 0.237E+02 0.419E+03 -.129E+01 -.154E+02 -.248E+02 0.372E-02 -.150E-02 0.251E-02 0.106E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.294E+02 0.186E+01 -.636E+01 -.508E+01 -.462E-05 0.735E-04 0.144E-03 0.178E+01 0.121E+02 0.173E+03 -.715E-01 -.149E+02 -.177E+03 -.173E+01 0.285E+01 0.443E+01 -.155E-03 0.245E-03 -.255E-03 0.106E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.294E+02 0.186E+01 -.636E+01 -.508E+01 -.462E-05 0.735E-04 0.144E-03 0.178E+01 0.121E+02 0.173E+03 -.715E-01 -.149E+02 -.177E+03 -.173E+01 0.285E+01 0.443E+01 -.155E-03 0.245E-03 -.255E-03 -.493E+02 0.307E+02 -.497E+01 0.554E+02 -.351E+02 0.833E+01 -.612E+01 0.442E+01 -.335E+01 0.113E-03 -.872E-04 0.706E-04 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.225E+01 0.101E-04 0.871E-04 -.403E-03 -.493E+02 0.307E+02 -.497E+01 0.554E+02 -.351E+02 0.833E+01 -.612E+01 0.442E+01 -.335E+01 0.113E-03 -.872E-04 0.706E-04 0.410E+02 -.236E+02 0.136E+03 -.464E+02 0.287E+02 -.138E+03 0.537E+01 -.505E+01 0.225E+01 0.101E-04 0.871E-04 -.403E-03 0.564E+02 0.504E+02 0.584E+02 -.625E+02 -.554E+02 -.615E+02 0.601E+01 0.497E+01 0.301E+01 0.213E-04 0.354E-03 -.778E-05 -.351E+02 -.237E+02 0.113E+03 0.412E+02 0.276E+02 -.113E+03 -.611E+01 -.383E+01 -.323E+00 0.241E-03 0.585E-04 -.286E-03 0.564E+02 0.504E+02 0.584E+02 -.625E+02 -.554E+02 -.615E+02 0.601E+01 0.497E+01 0.301E+01 0.213E-04 0.354E-03 -.778E-05 -.351E+02 -.237E+02 0.113E+03 0.412E+02 0.276E+02 -.113E+03 -.611E+01 -.383E+01 -.323E+00 0.241E-03 0.585E-04 -.286E-03 0.257E+02 -.589E+02 0.220E+02 -.286E+02 0.663E+02 -.225E+02 0.290E+01 -.738E+01 0.552E+00 0.511E-04 -.274E-03 -.632E-04 -.936E+01 0.228E+02 0.190E+03 0.100E+02 -.283E+02 -.195E+03 -.638E+00 0.552E+01 0.470E+01 0.744E-04 -.342E-03 -.480E-03 0.257E+02 -.589E+02 0.220E+02 -.286E+02 0.663E+02 -.225E+02 0.290E+01 -.738E+01 0.552E+00 0.511E-04 -.274E-03 -.632E-04 -.936E+01 0.228E+02 0.190E+03 0.100E+02 -.283E+02 -.195E+03 -.638E+00 0.552E+01 0.470E+01 0.744E-04 -.342E-03 -.480E-03 -.685E+02 -.183E+02 0.728E+02 0.758E+02 0.195E+02 -.757E+02 -.730E+01 -.126E+01 0.297E+01 0.171E-03 -.118E-03 -.281E-03 0.607E+00 -.262E+01 0.161E+03 -.393E+01 0.316E+01 -.166E+03 0.333E+01 -.542E+00 0.468E+01 -.105E-03 -.241E-04 -.386E-03 -.685E+02 -.183E+02 0.728E+02 0.758E+02 0.195E+02 -.757E+02 -.730E+01 -.126E+01 0.297E+01 0.171E-03 -.118E-03 -.281E-03 0.607E+00 -.262E+01 0.161E+03 -.393E+01 0.316E+01 -.166E+03 0.333E+01 -.542E+00 0.468E+01 -.105E-03 -.241E-04 -.386E-03 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.302E+02 -.859E+02 0.215E+01 0.381E+01 0.380E+01 0.718E-04 -.190E-03 -.165E-03 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.687E+01 -.395E+01 0.163E+01 -.229E-03 -.147E-03 -.296E-03 0.296E+02 0.264E+02 0.821E+02 -.317E+02 -.302E+02 -.859E+02 0.215E+01 0.381E+01 0.380E+01 0.718E-04 -.190E-03 -.165E-03 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.687E+01 -.395E+01 0.163E+01 -.229E-03 -.147E-03 -.296E-03 0.261E+01 -.208E+02 -.405E+02 -.377E+01 0.251E+02 0.348E+02 0.116E+01 -.425E+01 0.569E+01 0.161E-03 -.158E-03 0.307E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.323E+00 0.717E+01 0.252E+01 0.420E-04 0.182E-03 0.177E-03 0.261E+01 -.208E+02 -.405E+02 -.377E+01 0.251E+02 0.348E+02 0.116E+01 -.425E+01 0.569E+01 0.161E-03 -.158E-03 0.307E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.323E+00 0.717E+01 0.252E+01 0.420E-04 0.182E-03 0.177E-03 -.494E+02 0.137E+02 -.105E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.138E+01 -.166E-03 0.598E-04 0.379E-03 -.509E+02 -.200E+02 -.149E+03 0.572E+02 0.224E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.276E-03 0.124E-03 0.316E-03 -.494E+02 0.137E+02 -.105E+03 0.556E+02 -.176E+02 0.103E+03 -.621E+01 0.397E+01 0.138E+01 -.166E-03 0.598E-04 0.379E-03 -.509E+02 -.200E+02 -.149E+03 0.572E+02 0.224E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.276E-03 0.124E-03 0.316E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.401E+01 0.151E+01 -.238E-03 -.584E-04 0.184E-03 0.521E+02 -.176E+02 -.147E+03 -.586E+02 0.200E+02 0.144E+03 0.651E+01 -.235E+01 0.316E+01 -.132E-03 0.640E-04 0.120E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.401E+01 0.151E+01 -.238E-03 -.584E-04 0.184E-03 0.521E+02 -.176E+02 -.147E+03 -.586E+02 0.200E+02 0.144E+03 0.651E+01 -.235E+01 0.316E+01 -.132E-03 0.640E-04 0.120E-03 -.289E+01 -.140E+02 -.478E+02 0.399E+01 0.178E+02 0.425E+02 -.111E+01 -.381E+01 0.525E+01 0.990E-05 0.254E-03 0.399E-05 -.133E+02 0.660E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.950E-01 0.750E+01 0.209E+01 0.113E-03 -.259E-03 0.177E-03 -.289E+01 -.140E+02 -.478E+02 0.399E+01 0.178E+02 0.425E+02 -.111E+01 -.381E+01 0.525E+01 0.990E-05 0.254E-03 0.399E-05 -.133E+02 0.660E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.950E-01 0.750E+01 0.209E+01 0.113E-03 -.259E-03 0.177E-03 0.570E+02 -.580E+02 -.208E+03 -.628E+02 0.638E+02 0.210E+03 0.580E+01 -.581E+01 -.188E+01 -.551E-04 0.159E-03 0.389E-03 0.389E+02 0.108E+02 -.332E+01 -.455E+02 -.124E+02 -.776E+00 0.666E+01 0.158E+01 0.406E+01 0.632E-04 -.133E-03 0.137E-03 0.570E+02 -.580E+02 -.208E+03 -.628E+02 0.638E+02 0.210E+03 0.580E+01 -.581E+01 -.188E+01 -.551E-04 0.159E-03 0.389E-03 0.389E+02 0.108E+02 -.332E+01 -.455E+02 -.124E+02 -.776E+00 0.666E+01 0.158E+01 0.406E+01 0.632E-04 -.133E-03 0.137E-03 -.495E+01 0.531E+02 -.247E+03 0.544E+01 -.589E+02 0.253E+03 -.495E+00 0.574E+01 -.620E+01 0.140E-03 0.520E-05 0.301E-04 -.333E+02 0.223E+02 -.608E+01 0.396E+02 -.250E+02 0.218E+01 -.633E+01 0.271E+01 0.387E+01 0.374E-04 -.675E-06 0.295E-03 -.495E+01 0.531E+02 -.247E+03 0.544E+01 -.589E+02 0.253E+03 -.495E+00 0.574E+01 -.620E+01 0.140E-03 0.520E-05 0.301E-04 -.333E+02 0.223E+02 -.608E+01 0.396E+02 -.250E+02 0.218E+01 -.633E+01 0.271E+01 0.387E+01 0.374E-04 -.675E-06 0.295E-03 ----------------------------------------------------------------------------------------------- 0.593E+00 0.357E+02 0.150E+03 -.192E-12 -.625E-12 0.109E-11 -.598E+00 -.357E+02 -.150E+03 0.641E-02 -.827E-02 -.373E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20069 -0.13356 15.14025 0.034631 -0.011358 -0.011979 3.40455 4.81673 15.14025 0.034631 -0.011358 -0.011979 6.93071 9.13850 21.22258 0.012045 0.003287 -0.004200 3.32548 4.18820 21.22258 0.012045 0.003287 -0.004200 3.23655 8.19398 19.00977 -0.002716 -0.008324 -0.004690 3.84577 1.51100 12.63103 -0.004922 -0.047475 -0.016022 6.84179 3.24368 19.00977 -0.002716 -0.008324 -0.004690 0.24054 6.46129 12.63103 -0.004922 -0.047475 -0.016022 0.87417 2.45213 18.78889 -0.011623 0.027298 0.002486 6.35218 7.39732 12.30806 0.030167 -0.027469 0.009063 4.47941 7.40242 18.78889 -0.011623 0.027298 0.002486 2.74694 2.44702 12.30806 0.030167 -0.027469 0.009063 3.31472 8.73539 20.48421 0.007965 0.005648 -0.008614 3.93236 0.35148 11.77628 -0.004001 0.060882 0.052456 6.91995 3.78510 20.48421 0.007965 0.005648 -0.008614 0.32713 5.30178 11.77628 -0.004001 0.060882 0.052456 3.11172 9.34562 18.14565 0.018623 0.008577 0.002863 3.59838 0.99392 14.10323 0.008460 0.007389 -0.032116 6.71695 4.39533 18.14565 0.018623 0.008577 0.002863 -0.00686 5.94421 14.10323 0.008460 0.007389 -0.032116 2.07072 7.28148 18.94420 -0.020287 -0.013540 0.003167 5.14703 2.27892 12.70871 -0.006981 -0.002035 -0.007712 5.67596 2.33118 18.94420 -0.020287 -0.013540 0.003167 1.54179 7.22921 12.70871 -0.006981 -0.002035 -0.007712 1.14013 0.61716 16.57321 0.009275 -0.010651 -0.007969 5.44897 8.78361 14.21031 -0.013908 0.007965 -0.003850 4.74537 5.56745 16.57321 0.009275 -0.010651 -0.007969 1.84374 3.83331 14.21031 -0.013908 0.007965 -0.003850 1.86773 5.13899 16.64125 0.027056 0.019460 0.018383 4.91477 4.60578 13.88118 -0.001367 -0.008041 -0.004311 5.47297 0.18869 16.64125 0.027056 0.019460 0.018383 1.30953 9.55607 13.88118 -0.001367 -0.008041 -0.004311 0.54613 7.71759 15.88419 -0.003024 -0.026733 -0.026117 6.72266 1.88363 14.65321 -0.017085 -0.013773 0.019453 4.15137 2.76729 15.88419 -0.003024 -0.026733 -0.026117 3.11742 6.83393 14.65321 -0.017085 -0.013773 0.019453 1.25478 0.58660 20.65507 0.031417 -0.025013 0.000134 1.23447 7.87884 21.99182 -0.002117 0.008703 -0.002084 4.86002 5.53689 20.65507 0.031417 -0.025013 0.000134 4.83970 2.92854 21.99182 -0.002117 0.008703 -0.002084 1.75473 5.50397 20.76013 -0.026545 -0.005782 0.006929 1.82673 2.91820 21.98094 -0.006928 0.025352 0.008302 5.35996 0.55368 20.76013 -0.026545 -0.005782 0.006929 5.43197 7.86849 21.98094 -0.006928 0.025352 0.008302 3.41141 5.13036 23.14758 -0.020824 0.013192 0.002715 3.29461 3.38752 19.39024 0.008356 -0.000498 0.004339 7.01665 0.18006 23.14758 -0.020824 0.013192 0.002715 6.89985 8.33782 19.39024 0.008356 -0.000498 0.004339 0.93616 1.34913 17.18146 -0.002378 0.010844 0.008026 5.78232 8.24673 13.37541 -0.012493 0.020906 0.005365 4.54140 6.29943 17.18146 -0.002378 0.010844 0.008026 2.17709 3.29644 13.37541 -0.012493 0.020906 0.005365 1.86098 0.10632 16.99000 -0.000882 0.000368 -0.002072 4.76339 9.43731 13.91165 0.030926 -0.029456 -0.004193 5.46622 5.05661 16.99000 -0.000882 0.000368 -0.002072 1.15815 4.48701 13.91165 0.030926 -0.029456 -0.004193 1.15502 4.57468 16.28807 -0.029957 -0.022066 -0.016010 5.76935 5.12670 13.91899 -0.004990 0.012092 0.007131 4.76026 9.52497 16.28807 -0.029957 -0.022066 -0.016010 2.16411 0.17640 13.91899 -0.004990 0.012092 0.007131 1.49244 6.04904 16.56178 -0.003764 0.001525 0.001826 5.01677 3.83938 13.24349 -0.006815 0.009922 0.003254 5.09767 1.09874 16.56178 -0.003764 0.001525 0.001826 1.41153 8.78968 13.24349 -0.006815 0.009922 0.003254 1.44781 7.86897 15.51380 -0.015873 0.001013 0.004470 6.12230 1.99320 13.80947 -0.012445 -0.007067 -0.005981 5.05305 2.91867 15.51380 -0.015873 0.001013 0.004470 2.51707 6.94350 13.80947 -0.012445 -0.007067 -0.005981 0.19006 7.03189 15.18071 0.026045 0.020471 0.026007 0.34353 2.36378 14.44427 0.037131 0.014876 0.001502 3.79529 2.08159 15.18071 0.026045 0.020471 0.026007 3.94876 7.31408 14.44427 0.037131 0.014876 0.001502 1.10028 1.17745 19.85521 -0.006784 0.014595 0.001801 1.20049 6.94520 21.65036 -0.002618 -0.003414 0.000747 4.70552 6.12774 19.85521 -0.006784 0.014595 0.001801 4.80572 1.99490 21.65036 -0.002618 -0.003414 0.000747 2.07711 0.05892 20.45880 -0.017618 0.005011 0.007532 2.07789 8.19789 21.56146 -0.016860 -0.004998 0.000585 5.68235 5.00921 20.45880 -0.017618 0.005011 0.007532 5.68312 3.24760 21.56146 -0.016860 -0.004998 0.000585 0.94483 4.95904 20.54432 -0.005743 0.003256 -0.003559 0.97822 3.21672 21.55648 0.008045 -0.007793 0.001363 4.55007 0.00874 20.54432 -0.005743 0.003256 -0.003559 4.58345 8.16701 21.55648 0.008045 -0.007793 0.001363 1.91884 6.09897 19.94718 0.006381 0.010223 -0.015906 1.83481 1.96816 21.70088 -0.007828 -0.025012 -0.011412 5.52408 1.14868 19.94718 0.006381 0.010223 -0.015906 5.44004 6.91845 21.70088 -0.007828 -0.025012 -0.011412 2.73182 5.78513 23.38548 0.009528 -0.000372 -0.023092 2.47449 3.18261 18.88334 -0.008866 -0.004259 -0.002759 6.33706 0.83484 23.38548 0.009528 -0.000372 -0.023092 6.07973 8.13291 18.88334 -0.008866 -0.004259 -0.002759 -0.16054 -0.46662 23.87289 -0.009683 -0.008081 0.017897 0.47643 7.99406 18.90302 0.001877 0.000353 -0.003147 3.44469 4.48367 23.87289 -0.009683 -0.008081 0.017897 4.08166 3.04377 18.90302 0.001877 0.000353 -0.003147 ----------------------------------------------------------------------------------- total drift: 0.001203 -0.001207 -0.004134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7919185623 eV energy without entropy= -504.7919185621 energy(sigma->0) = -504.79191856 d Force = 0.5806673E-03[-0.264E-04, 0.119E-02] d Energy = 0.5979159E-03-0.172E-04 d Force = 0.1504374E+02[ 0.150E+02, 0.150E+02] d Ewald = 0.1504374E+02-0.873E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1214883E-03 (-0.1557842E-01) number of electron 320.0000002 magnetization augmentation part 24.2900204 magnetization free energy = -0.499471122122E+03 energy without entropy= -0.499471122122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2995353E-03 (-0.3418809E-03) number of electron 320.0000002 magnetization augmentation part 24.2894742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8825 0.8825 free energy = -0.499471421657E+03 energy without entropy= -0.499471421657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2244729E-04 (-0.8042530E-05) number of electron 320.0000002 magnetization augmentation part 24.2898355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 0.9298 1.7886 free energy = -0.499471399210E+03 energy without entropy= -0.499471399210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3692490E-05 (-0.5455415E-05) number of electron 320.0000002 magnetization augmentation part 24.2898355 magnetization free energy = -0.499471395517E+03 energy without entropy= -0.499471395517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6405 2 -41.6405 3 -44.6145 4 -44.6145 5-100.0827 6 -96.0410 7-100.0827 8 -96.0410 9 -79.8506 10 -75.7100 11 -79.8506 12 -75.7100 13 -80.1826 14 -75.3082 15 -80.1826 16 -75.3082 17 -79.4169 18 -76.1824 19 -79.4169 20 -76.1824 21 -79.7646 22 -75.9442 23 -79.7646 24 -75.9442 25 -78.5490 26 -77.0899 27 -78.5490 28 -77.0899 29 -78.4550 30 -76.6409 31 -78.4550 32 -76.6409 33 -77.5504 34 -77.3057 35 -77.5504 36 -77.3057 37 -80.7524 38 -80.7387 39 -80.7524 40 -80.7387 41 -80.7160 42 -80.5743 43 -80.7160 44 -80.5743 45 -81.6536 46 -79.9014 47 -81.6536 48 -79.9014 49 -42.4907 50 -39.3646 51 -42.4907 52 -39.3646 53 -42.3214 54 -40.5215 55 -42.3214 56 -40.5215 57 -42.3199 58 -39.8399 59 -42.3199 60 -39.8399 61 -41.9343 62 -39.7579 63 -41.9343 64 -39.7579 65 -41.3716 66 -39.7133 67 -41.3716 68 -39.7133 69 -40.0129 70 -41.0396 71 -40.0129 72 -41.0396 73 -43.7559 74 -44.1834 75 -43.7559 76 -44.1834 77 -44.1225 78 -44.1204 79 -44.1225 80 -44.1204 81 -44.0474 82 -44.0857 83 -44.0474 84 -44.0857 85 -43.4652 86 -44.0632 87 -43.4652 88 -44.0632 89 -45.5012 90 -43.2977 91 -45.5012 92 -43.2977 93 -45.4793 94 -43.2452 95 -45.4793 96 -43.2452 E-fermi : -1.7170 XC(G=0): -4.2327 alpha+bet : -3.1374 Fermi energy: -1.7169831323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5314 2.00000 2 -28.5134 2.00000 3 -26.3570 2.00000 4 -26.3476 2.00000 5 -25.7256 2.00000 6 -25.6287 2.00000 7 -25.5264 2.00000 8 -25.4455 2.00000 9 -25.4257 2.00000 10 -25.1941 2.00000 11 -25.0743 2.00000 12 -25.0262 2.00000 13 -24.6240 2.00000 14 -24.6178 2.00000 15 -24.4399 2.00000 16 -24.4178 2.00000 17 -24.3923 2.00000 18 -24.3737 2.00000 19 -24.3321 2.00000 20 -24.3172 2.00000 21 -24.1465 2.00000 22 -24.0446 2.00000 23 -23.3205 2.00000 24 -23.2947 2.00000 25 -23.1793 2.00000 26 -23.1756 2.00000 27 -22.1704 2.00000 28 -22.1691 2.00000 29 -21.8427 2.00000 30 -21.8363 2.00000 31 -21.6209 2.00000 32 -21.5373 2.00000 33 -21.3027 2.00000 34 -21.1922 2.00000 35 -20.3805 2.00000 36 -20.3176 2.00000 37 -20.2926 2.00000 38 -20.2629 2.00000 39 -20.1087 2.00000 40 -20.0328 2.00000 41 -14.8416 2.00000 42 -14.4493 2.00000 43 -14.2090 2.00000 44 -14.1853 2.00000 45 -13.8619 2.00000 46 -13.7348 2.00000 47 -13.4719 2.00000 48 -13.1421 2.00000 49 -12.9602 2.00000 50 -12.8420 2.00000 51 -12.8354 2.00000 52 -12.8178 2.00000 53 -12.6071 2.00000 54 -12.5765 2.00000 55 -12.0623 2.00000 56 -11.8582 2.00000 57 -11.7788 2.00000 58 -11.6406 2.00000 59 -11.5852 2.00000 60 -11.3362 2.00000 61 -11.3088 2.00000 62 -11.2260 2.00000 63 -11.0483 2.00000 64 -10.8877 2.00000 65 -10.8279 2.00000 66 -10.7212 2.00000 67 -10.7152 2.00000 68 -10.7055 2.00000 69 -10.5900 2.00000 70 -10.4834 2.00000 71 -10.4062 2.00000 72 -10.2461 2.00000 73 -10.1737 2.00000 74 -10.0584 2.00000 75 -10.0370 2.00000 76 -10.0238 2.00000 77 -9.9812 2.00000 78 -9.7736 2.00000 79 -9.7606 2.00000 80 -9.7513 2.00000 81 -9.7352 2.00000 82 -9.6148 2.00000 83 -9.6086 2.00000 84 -9.4802 2.00000 85 -9.1752 2.00000 86 -8.8825 2.00000 87 -8.7277 2.00000 88 -8.6881 2.00000 89 -8.5119 2.00000 90 -8.4877 2.00000 91 -8.4832 2.00000 92 -8.3629 2.00000 93 -8.3586 2.00000 94 -8.3199 2.00000 95 -8.2172 2.00000 96 -8.1721 2.00000 97 -8.0973 2.00000 98 -8.0940 2.00000 99 -7.9796 2.00000 100 -7.9699 2.00000 101 -7.9100 2.00000 102 -7.9077 2.00000 103 -7.8965 2.00000 104 -7.8441 2.00000 105 -7.8214 2.00000 106 -7.8213 2.00000 107 -7.7528 2.00000 108 -7.7429 2.00000 109 -7.7258 2.00000 110 -7.5294 2.00000 111 -7.5220 2.00000 112 -7.4874 2.00000 113 -7.4609 2.00000 114 -7.3193 2.00000 115 -7.1473 2.00000 116 -6.9423 2.00000 117 -6.8028 2.00000 118 -6.7845 2.00000 119 -6.7698 2.00000 120 -6.7237 2.00000 121 -6.7123 2.00000 122 -6.6799 2.00000 123 -6.4953 2.00000 124 -6.4933 2.00000 125 -6.3397 2.00000 126 -6.3266 2.00000 127 -6.2366 2.00000 128 -6.2339 2.00000 129 -6.1852 2.00000 130 -6.0539 2.00000 131 -6.0421 2.00000 132 -5.9809 2.00000 133 -5.3845 2.00000 134 -5.3383 2.00000 135 -5.3262 2.00000 136 -5.2235 2.00000 137 -5.0468 2.00000 138 -4.9854 2.00000 139 -4.8598 2.00000 140 -4.7676 2.00000 141 -4.5175 2.00000 142 -4.4877 2.00000 143 -4.4360 2.00000 144 -4.2882 2.00000 145 -4.2709 2.00000 146 -4.1620 2.00000 147 -3.9356 2.00000 148 -3.9097 2.00000 149 -3.8084 2.00000 150 -3.8073 2.00000 151 -3.7040 2.00000 152 -3.6856 2.00000 153 -3.5554 2.00000 154 -3.4256 2.00000 155 -2.4737 2.00000 156 -2.4123 2.00000 157 -2.2611 2.00000 158 -2.1577 2.00000 159 -1.9546 2.00000 160 -1.9291 2.00000 161 -1.5067 0.00000 162 -0.2838 0.00000 163 -0.0039 0.00000 164 0.3629 0.00000 165 1.0244 0.00000 166 1.2474 0.00000 167 1.5170 0.00000 168 1.8354 0.00000 169 1.9577 0.00000 170 1.9790 0.00000 171 1.9896 0.00000 172 2.2430 0.00000 173 2.4563 0.00000 174 2.4976 0.00000 175 2.6860 0.00000 176 2.7624 0.00000 177 2.8640 0.00000 178 2.9483 0.00000 179 2.9804 0.00000 180 3.0123 0.00000 181 3.0213 0.00000 182 3.1734 0.00000 183 3.2033 0.00000 184 3.2891 0.00000 185 3.3922 0.00000 186 3.4683 0.00000 187 3.5497 0.00000 188 3.7404 0.00000 189 3.7414 0.00000 190 3.7974 0.00000 191 3.8053 0.00000 192 3.9393 0.00000 193 4.1166 0.00000 194 4.1286 0.00000 195 4.1509 0.00000 196 4.2020 0.00000 197 4.2706 0.00000 198 4.4667 0.00000 199 4.5138 0.00000 200 4.6025 0.00000 201 4.7204 0.00000 202 4.9725 0.00000 203 4.9757 0.00000 204 5.0372 0.00000 205 5.1642 0.00000 206 5.2329 0.00000 207 5.2817 0.00000 208 5.2892 0.00000 209 5.3290 0.00000 210 5.3540 0.00000 211 5.4684 0.00000 212 5.4991 0.00000 213 5.5552 0.00000 214 5.5805 0.00000 215 5.6500 0.00000 216 5.6525 0.00000 217 5.7508 0.00000 218 5.7902 0.00000 219 5.8107 0.00000 220 5.8616 0.00000 221 5.8862 0.00000 222 5.9523 0.00000 223 5.9790 0.00000 224 6.0595 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5248 2.00000 2 -28.5158 2.00000 3 -26.3542 2.00000 4 -26.3495 2.00000 5 -25.7067 2.00000 6 -25.6603 2.00000 7 -25.5032 2.00000 8 -25.4644 2.00000 9 -25.3785 2.00000 10 -25.2635 2.00000 11 -25.0667 2.00000 12 -25.0437 2.00000 13 -24.6788 2.00000 14 -24.6671 2.00000 15 -24.4397 2.00000 16 -24.4333 2.00000 17 -24.4254 2.00000 18 -24.4223 2.00000 19 -24.2184 2.00000 20 -24.1882 2.00000 21 -24.1244 2.00000 22 -24.0488 2.00000 23 -23.3156 2.00000 24 -23.3027 2.00000 25 -23.1780 2.00000 26 -23.1762 2.00000 27 -22.1670 2.00000 28 -22.1660 2.00000 29 -21.8706 2.00000 30 -21.8702 2.00000 31 -21.5765 2.00000 32 -21.5342 2.00000 33 -21.2670 2.00000 34 -21.2147 2.00000 35 -20.3623 2.00000 36 -20.3253 2.00000 37 -20.2967 2.00000 38 -20.2872 2.00000 39 -20.0839 2.00000 40 -20.0461 2.00000 41 -14.8143 2.00000 42 -14.6389 2.00000 43 -14.2033 2.00000 44 -14.1910 2.00000 45 -13.8662 2.00000 46 -13.7874 2.00000 47 -13.3311 2.00000 48 -13.2680 2.00000 49 -13.0880 2.00000 50 -13.0311 2.00000 51 -12.7837 2.00000 52 -12.7603 2.00000 53 -12.5764 2.00000 54 -12.5126 2.00000 55 -11.9787 2.00000 56 -11.9304 2.00000 57 -11.6046 2.00000 58 -11.5275 2.00000 59 -11.4945 2.00000 60 -11.2861 2.00000 61 -11.2597 2.00000 62 -11.2390 2.00000 63 -10.9941 2.00000 64 -10.8958 2.00000 65 -10.8291 2.00000 66 -10.7865 2.00000 67 -10.7501 2.00000 68 -10.6459 2.00000 69 -10.5766 2.00000 70 -10.4912 2.00000 71 -10.2973 2.00000 72 -10.2253 2.00000 73 -10.1098 2.00000 74 -10.0814 2.00000 75 -10.0436 2.00000 76 -10.0007 2.00000 77 -9.9738 2.00000 78 -9.9711 2.00000 79 -9.7681 2.00000 80 -9.7536 2.00000 81 -9.6955 2.00000 82 -9.5902 2.00000 83 -9.5537 2.00000 84 -9.4529 2.00000 85 -9.1279 2.00000 86 -8.8866 2.00000 87 -8.8134 2.00000 88 -8.7114 2.00000 89 -8.5766 2.00000 90 -8.5489 2.00000 91 -8.3947 2.00000 92 -8.3656 2.00000 93 -8.3213 2.00000 94 -8.2884 2.00000 95 -8.2124 2.00000 96 -8.1374 2.00000 97 -8.1057 2.00000 98 -8.0991 2.00000 99 -8.0608 2.00000 100 -8.0332 2.00000 101 -8.0148 2.00000 102 -7.9759 2.00000 103 -7.9373 2.00000 104 -7.8326 2.00000 105 -7.8160 2.00000 106 -7.7629 2.00000 107 -7.7494 2.00000 108 -7.7059 2.00000 109 -7.6571 2.00000 110 -7.5443 2.00000 111 -7.5058 2.00000 112 -7.5015 2.00000 113 -7.4625 2.00000 114 -7.4554 2.00000 115 -7.0783 2.00000 116 -7.0315 2.00000 117 -6.8306 2.00000 118 -6.8213 2.00000 119 -6.7374 2.00000 120 -6.7184 2.00000 121 -6.6911 2.00000 122 -6.6441 2.00000 123 -6.4261 2.00000 124 -6.4094 2.00000 125 -6.3474 2.00000 126 -6.3343 2.00000 127 -6.2884 2.00000 128 -6.2083 2.00000 129 -6.1839 2.00000 130 -6.1629 2.00000 131 -6.0943 2.00000 132 -6.0701 2.00000 133 -5.4018 2.00000 134 -5.3711 2.00000 135 -5.3141 2.00000 136 -5.2325 2.00000 137 -5.0212 2.00000 138 -4.9857 2.00000 139 -4.8419 2.00000 140 -4.8023 2.00000 141 -4.5092 2.00000 142 -4.5055 2.00000 143 -4.3745 2.00000 144 -4.3160 2.00000 145 -4.2770 2.00000 146 -4.2365 2.00000 147 -3.9474 2.00000 148 -3.9418 2.00000 149 -3.7903 2.00000 150 -3.7746 2.00000 151 -3.7061 2.00000 152 -3.7056 2.00000 153 -3.5131 2.00000 154 -3.4482 2.00000 155 -2.4447 2.00000 156 -2.4156 2.00000 157 -2.2318 2.00000 158 -2.1807 2.00000 159 -1.9553 2.00000 160 -1.9431 2.00000 161 -1.1586 0.00000 162 -0.4453 0.00000 163 0.3409 0.00000 164 0.4611 0.00000 165 0.7373 0.00000 166 1.1796 0.00000 167 1.4914 0.00000 168 1.6375 0.00000 169 1.8033 0.00000 170 1.8525 0.00000 171 2.1850 0.00000 172 2.3424 0.00000 173 2.4686 0.00000 174 2.4767 0.00000 175 2.5910 0.00000 176 2.7297 0.00000 177 2.7804 0.00000 178 2.9089 0.00000 179 3.0777 0.00000 180 3.0894 0.00000 181 3.1301 0.00000 182 3.1588 0.00000 183 3.2957 0.00000 184 3.3763 0.00000 185 3.3860 0.00000 186 3.4866 0.00000 187 3.5225 0.00000 188 3.6668 0.00000 189 3.7822 0.00000 190 3.8295 0.00000 191 3.8942 0.00000 192 4.0352 0.00000 193 4.1946 0.00000 194 4.2460 0.00000 195 4.3026 0.00000 196 4.3667 0.00000 197 4.4375 0.00000 198 4.5190 0.00000 199 4.6190 0.00000 200 4.6370 0.00000 201 4.8051 0.00000 202 4.8073 0.00000 203 4.8765 0.00000 204 4.9960 0.00000 205 5.0245 0.00000 206 5.1120 0.00000 207 5.1468 0.00000 208 5.2188 0.00000 209 5.2915 0.00000 210 5.4039 0.00000 211 5.4225 0.00000 212 5.4804 0.00000 213 5.5442 0.00000 214 5.5700 0.00000 215 5.6501 0.00000 216 5.6723 0.00000 217 5.7479 0.00000 218 5.7937 0.00000 219 5.8029 0.00000 220 5.8430 0.00000 221 5.9034 0.00000 222 5.9328 0.00000 223 6.0227 0.00000 224 6.0337 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5224 2.00000 2 -28.5224 2.00000 3 -26.3522 2.00000 4 -26.3522 2.00000 5 -25.6720 2.00000 6 -25.6720 2.00000 7 -25.5443 2.00000 8 -25.5443 2.00000 9 -25.2258 2.00000 10 -25.2258 2.00000 11 -25.0865 2.00000 12 -25.0865 2.00000 13 -24.6194 2.00000 14 -24.6194 2.00000 15 -24.4289 2.00000 16 -24.4289 2.00000 17 -24.3825 2.00000 18 -24.3825 2.00000 19 -24.3252 2.00000 20 -24.3252 2.00000 21 -24.0912 2.00000 22 -24.0912 2.00000 23 -23.3081 2.00000 24 -23.3081 2.00000 25 -23.1775 2.00000 26 -23.1775 2.00000 27 -22.1698 2.00000 28 -22.1698 2.00000 29 -21.8407 2.00000 30 -21.8407 2.00000 31 -21.5772 2.00000 32 -21.5772 2.00000 33 -21.2518 2.00000 34 -21.2518 2.00000 35 -20.3450 2.00000 36 -20.3450 2.00000 37 -20.2769 2.00000 38 -20.2769 2.00000 39 -20.0719 2.00000 40 -20.0719 2.00000 41 -14.6969 2.00000 42 -14.6969 2.00000 43 -14.1972 2.00000 44 -14.1972 2.00000 45 -13.6273 2.00000 46 -13.6273 2.00000 47 -13.4413 2.00000 48 -13.4413 2.00000 49 -12.9100 2.00000 50 -12.9100 2.00000 51 -12.8163 2.00000 52 -12.8163 2.00000 53 -12.6345 2.00000 54 -12.6345 2.00000 55 -11.9136 2.00000 56 -11.9136 2.00000 57 -11.6512 2.00000 58 -11.6512 2.00000 59 -11.4882 2.00000 60 -11.4882 2.00000 61 -11.2922 2.00000 62 -11.2922 2.00000 63 -10.9380 2.00000 64 -10.9380 2.00000 65 -10.7900 2.00000 66 -10.7900 2.00000 67 -10.7580 2.00000 68 -10.7580 2.00000 69 -10.5731 2.00000 70 -10.5731 2.00000 71 -10.3025 2.00000 72 -10.3025 2.00000 73 -10.0930 2.00000 74 -10.0930 2.00000 75 -10.0272 2.00000 76 -10.0272 2.00000 77 -9.8391 2.00000 78 -9.8391 2.00000 79 -9.7356 2.00000 80 -9.7356 2.00000 81 -9.7014 2.00000 82 -9.7014 2.00000 83 -9.5700 2.00000 84 -9.5700 2.00000 85 -8.9967 2.00000 86 -8.9967 2.00000 87 -8.7042 2.00000 88 -8.7042 2.00000 89 -8.5129 2.00000 90 -8.5129 2.00000 91 -8.4524 2.00000 92 -8.4524 2.00000 93 -8.3305 2.00000 94 -8.3305 2.00000 95 -8.1595 2.00000 96 -8.1595 2.00000 97 -8.1005 2.00000 98 -8.1005 2.00000 99 -8.0193 2.00000 100 -8.0193 2.00000 101 -7.9572 2.00000 102 -7.9572 2.00000 103 -7.8508 2.00000 104 -7.8508 2.00000 105 -7.7624 2.00000 106 -7.7624 2.00000 107 -7.7325 2.00000 108 -7.7325 2.00000 109 -7.5735 2.00000 110 -7.5735 2.00000 111 -7.4899 2.00000 112 -7.4899 2.00000 113 -7.4578 2.00000 114 -7.4578 2.00000 115 -7.0939 2.00000 116 -7.0939 2.00000 117 -6.8751 2.00000 118 -6.8751 2.00000 119 -6.7112 2.00000 120 -6.7112 2.00000 121 -6.6834 2.00000 122 -6.6834 2.00000 123 -6.4480 2.00000 124 -6.4480 2.00000 125 -6.3121 2.00000 126 -6.3121 2.00000 127 -6.2131 2.00000 128 -6.2131 2.00000 129 -6.1551 2.00000 130 -6.1551 2.00000 131 -6.0177 2.00000 132 -6.0177 2.00000 133 -5.3343 2.00000 134 -5.3343 2.00000 135 -5.2733 2.00000 136 -5.2733 2.00000 137 -5.0292 2.00000 138 -5.0292 2.00000 139 -4.8060 2.00000 140 -4.8060 2.00000 141 -4.4916 2.00000 142 -4.4916 2.00000 143 -4.3382 2.00000 144 -4.3382 2.00000 145 -4.2652 2.00000 146 -4.2652 2.00000 147 -3.9370 2.00000 148 -3.9370 2.00000 149 -3.7761 2.00000 150 -3.7761 2.00000 151 -3.7254 2.00000 152 -3.7254 2.00000 153 -3.4837 2.00000 154 -3.4837 2.00000 155 -2.4346 2.00000 156 -2.4346 2.00000 157 -2.2092 2.00000 158 -2.2092 2.00000 159 -1.9474 2.00000 160 -1.9474 2.00000 161 -1.0819 0.00000 162 -1.0819 0.00000 163 0.4046 0.00000 164 0.4046 0.00000 165 1.2305 0.00000 166 1.2305 0.00000 167 1.5723 0.00000 168 1.5723 0.00000 169 1.9055 0.00000 170 1.9055 0.00000 171 2.1620 0.00000 172 2.1620 0.00000 173 2.4831 0.00000 174 2.4831 0.00000 175 2.6455 0.00000 176 2.6455 0.00000 177 2.9007 0.00000 178 2.9007 0.00000 179 3.0087 0.00000 180 3.0087 0.00000 181 3.1081 0.00000 182 3.1081 0.00000 183 3.2336 0.00000 184 3.2336 0.00000 185 3.4304 0.00000 186 3.4304 0.00000 187 3.5985 0.00000 188 3.5985 0.00000 189 3.7278 0.00000 190 3.7278 0.00000 191 3.9256 0.00000 192 3.9256 0.00000 193 4.2802 0.00000 194 4.2802 0.00000 195 4.3872 0.00000 196 4.3872 0.00000 197 4.4940 0.00000 198 4.4940 0.00000 199 4.6135 0.00000 200 4.6135 0.00000 201 4.7777 0.00000 202 4.7777 0.00000 203 4.9345 0.00000 204 4.9345 0.00000 205 5.0015 0.00000 206 5.0015 0.00000 207 5.1954 0.00000 208 5.1954 0.00000 209 5.2214 0.00000 210 5.2214 0.00000 211 5.4438 0.00000 212 5.4438 0.00000 213 5.5274 0.00000 214 5.5274 0.00000 215 5.6144 0.00000 216 5.6144 0.00000 217 5.7088 0.00000 218 5.7088 0.00000 219 5.8397 0.00000 220 5.8397 0.00000 221 5.9216 0.00000 222 5.9216 0.00000 223 5.9800 0.00000 224 5.9800 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5204 2.00000 2 -28.5201 2.00000 3 -26.3529 2.00000 4 -26.3506 2.00000 5 -25.6647 2.00000 6 -25.6532 2.00000 7 -25.5680 2.00000 8 -25.5610 2.00000 9 -25.2213 2.00000 10 -25.2043 2.00000 11 -25.1071 2.00000 12 -25.1018 2.00000 13 -24.6841 2.00000 14 -24.6804 2.00000 15 -24.4364 2.00000 16 -24.4289 2.00000 17 -24.4272 2.00000 18 -24.4232 2.00000 19 -24.2058 2.00000 20 -24.2044 2.00000 21 -24.0822 2.00000 22 -24.0796 2.00000 23 -23.3160 2.00000 24 -23.3016 2.00000 25 -23.1788 2.00000 26 -23.1764 2.00000 27 -22.1681 2.00000 28 -22.1651 2.00000 29 -21.8781 2.00000 30 -21.8675 2.00000 31 -21.5666 2.00000 32 -21.5313 2.00000 33 -21.2728 2.00000 34 -21.2168 2.00000 35 -20.3638 2.00000 36 -20.3270 2.00000 37 -20.2915 2.00000 38 -20.2892 2.00000 39 -20.0906 2.00000 40 -20.0393 2.00000 41 -14.7671 2.00000 42 -14.7213 2.00000 43 -14.2056 2.00000 44 -14.1887 2.00000 45 -13.7460 2.00000 46 -13.7221 2.00000 47 -13.4108 2.00000 48 -13.3642 2.00000 49 -13.0901 2.00000 50 -13.0482 2.00000 51 -12.8134 2.00000 52 -12.7525 2.00000 53 -12.5511 2.00000 54 -12.5502 2.00000 55 -11.8635 2.00000 56 -11.7801 2.00000 57 -11.6887 2.00000 58 -11.6597 2.00000 59 -11.4511 2.00000 60 -11.3265 2.00000 61 -11.3051 2.00000 62 -11.1486 2.00000 63 -10.9872 2.00000 64 -10.9051 2.00000 65 -10.8232 2.00000 66 -10.8186 2.00000 67 -10.7711 2.00000 68 -10.6652 2.00000 69 -10.6079 2.00000 70 -10.4462 2.00000 71 -10.2500 2.00000 72 -10.2242 2.00000 73 -10.0875 2.00000 74 -10.0839 2.00000 75 -10.0400 2.00000 76 -9.9947 2.00000 77 -9.9810 2.00000 78 -9.9468 2.00000 79 -9.7333 2.00000 80 -9.6907 2.00000 81 -9.6891 2.00000 82 -9.6794 2.00000 83 -9.5386 2.00000 84 -9.5294 2.00000 85 -9.0792 2.00000 86 -9.0254 2.00000 87 -8.7540 2.00000 88 -8.7432 2.00000 89 -8.6209 2.00000 90 -8.5579 2.00000 91 -8.3973 2.00000 92 -8.3706 2.00000 93 -8.2932 2.00000 94 -8.2887 2.00000 95 -8.1767 2.00000 96 -8.1736 2.00000 97 -8.1079 2.00000 98 -8.1053 2.00000 99 -8.0634 2.00000 100 -8.0533 2.00000 101 -7.9898 2.00000 102 -7.9750 2.00000 103 -7.8853 2.00000 104 -7.8536 2.00000 105 -7.7762 2.00000 106 -7.7578 2.00000 107 -7.6698 2.00000 108 -7.6610 2.00000 109 -7.5924 2.00000 110 -7.5701 2.00000 111 -7.5607 2.00000 112 -7.4773 2.00000 113 -7.4611 2.00000 114 -7.4147 2.00000 115 -7.1812 2.00000 116 -7.0327 2.00000 117 -6.9850 2.00000 118 -6.7657 2.00000 119 -6.7393 2.00000 120 -6.7234 2.00000 121 -6.6789 2.00000 122 -6.6448 2.00000 123 -6.4723 2.00000 124 -6.3846 2.00000 125 -6.3561 2.00000 126 -6.2849 2.00000 127 -6.2665 2.00000 128 -6.2258 2.00000 129 -6.1849 2.00000 130 -6.1738 2.00000 131 -6.0826 2.00000 132 -6.0730 2.00000 133 -5.4322 2.00000 134 -5.3438 2.00000 135 -5.3019 2.00000 136 -5.2090 2.00000 137 -5.0251 2.00000 138 -4.9661 2.00000 139 -4.8526 2.00000 140 -4.8341 2.00000 141 -4.5414 2.00000 142 -4.4328 2.00000 143 -4.3996 2.00000 144 -4.3351 2.00000 145 -4.2573 2.00000 146 -4.2395 2.00000 147 -3.9487 2.00000 148 -3.9328 2.00000 149 -3.8272 2.00000 150 -3.7492 2.00000 151 -3.7193 2.00000 152 -3.7148 2.00000 153 -3.4959 2.00000 154 -3.4463 2.00000 155 -2.4556 2.00000 156 -2.4144 2.00000 157 -2.2396 2.00000 158 -2.1668 2.00000 159 -1.9559 2.00000 160 -1.9384 2.00000 161 -0.8853 0.00000 162 -0.7476 0.00000 163 0.2227 0.00000 164 0.3125 0.00000 165 0.9370 0.00000 166 1.0735 0.00000 167 1.5300 0.00000 168 1.6896 0.00000 169 2.0548 0.00000 170 2.0924 0.00000 171 2.1663 0.00000 172 2.2961 0.00000 173 2.4659 0.00000 174 2.5590 0.00000 175 2.6552 0.00000 176 2.6713 0.00000 177 2.8195 0.00000 178 2.9211 0.00000 179 3.0025 0.00000 180 3.1187 0.00000 181 3.1406 0.00000 182 3.1611 0.00000 183 3.2528 0.00000 184 3.2582 0.00000 185 3.3388 0.00000 186 3.4391 0.00000 187 3.5753 0.00000 188 3.6089 0.00000 189 3.7066 0.00000 190 3.7075 0.00000 191 3.9073 0.00000 192 3.9272 0.00000 193 4.1656 0.00000 194 4.1715 0.00000 195 4.3268 0.00000 196 4.3997 0.00000 197 4.5009 0.00000 198 4.5118 0.00000 199 4.6683 0.00000 200 4.6943 0.00000 201 4.8004 0.00000 202 4.8536 0.00000 203 4.8554 0.00000 204 4.9800 0.00000 205 4.9950 0.00000 206 5.0076 0.00000 207 5.0600 0.00000 208 5.1950 0.00000 209 5.2476 0.00000 210 5.3524 0.00000 211 5.4103 0.00000 212 5.4864 0.00000 213 5.6012 0.00000 214 5.6060 0.00000 215 5.6544 0.00000 216 5.6567 0.00000 217 5.7005 0.00000 218 5.7174 0.00000 219 5.7675 0.00000 220 5.8382 0.00000 221 5.8793 0.00000 222 5.8847 0.00000 223 5.9365 0.00000 224 6.0057 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.003 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289010 Edisp (eV): -5.32102 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78918.29874 79330.32618-85842.84306 -396.18103 384.10508 324.00332 Hartree 83701.71231 84039.38718-78080.95548 -203.06243 186.40812 188.30684 E(xc) -1470.73311 -1470.07784 -1473.72118 -0.95374 1.04250 0.87103 Local ************************159559.28258 562.31646 -530.99493 -485.19609 n-local -843.00132 -835.41571 -856.98726 -2.86184 0.77397 1.09939 augment 207.33712 208.64303 219.91187 2.37005 -2.57627 -1.65967 Kinetic 6071.58998 6076.89647 6265.25022 38.98015 -38.60548 -28.27996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74168 -6.50908 -5.86992 0.09190 -0.10533 -0.01360 ------------------------------------------------------------------------------------- Total 3.11847 0.78907 -3.19358 0.69952 0.04765 -0.86874 in kB 2.69187 0.68113 -2.75671 0.60383 0.04113 -0.74990 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.323E+01 0.126E+01 0.146E+03 -.260E+01 -.792E+00 -.147E+03 -.604E+00 -.492E+00 0.146E+01 -.474E-03 0.529E-05 0.857E-03 0.323E+01 0.126E+01 0.146E+03 -.260E+01 -.792E+00 -.147E+03 -.604E+00 -.492E+00 0.146E+01 -.474E-03 0.529E-05 0.857E-03 -.519E+00 0.944E+00 -.280E+03 0.278E+00 -.154E+01 0.279E+03 0.256E+00 0.612E+00 0.109E+01 0.226E-03 -.113E-03 -.770E-03 -.519E+00 0.944E+00 -.280E+03 0.278E+00 -.154E+01 0.279E+03 0.256E+00 0.612E+00 0.109E+01 0.226E-03 -.113E-03 -.770E-03 -.907E+01 -.652E+01 -.290E+03 0.776E+01 0.805E+01 0.284E+03 0.130E+01 -.153E+01 0.593E+01 -.154E-02 -.109E-02 -.162E-02 0.520E+01 0.311E+01 0.993E+03 -.638E+01 -.598E+01 -.999E+03 0.118E+01 0.285E+01 0.608E+01 0.433E-02 -.272E-02 0.351E-02 -.907E+01 -.652E+01 -.290E+03 0.776E+01 0.805E+01 0.284E+03 0.130E+01 -.153E+01 0.593E+01 -.154E-02 -.109E-02 -.162E-02 0.520E+01 0.311E+01 0.993E+03 -.638E+01 -.598E+01 -.999E+03 0.118E+01 0.285E+01 0.608E+01 0.433E-02 -.272E-02 0.351E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.220E+02 0.985E+01 -.656E-03 0.893E-03 -.888E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.553E-02 -.501E-02 0.401E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.131E+03 0.170E+03 -.357E+02 0.220E+02 0.985E+01 -.656E-03 0.893E-03 -.888E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.553E-02 -.501E-02 0.401E-02 -.135E+02 -.880E+02 -.863E+03 0.151E+02 0.987E+02 0.893E+03 -.166E+01 -.107E+02 -.305E+02 0.109E-02 0.287E-03 -.255E-02 -.150E+02 0.234E+03 0.125E+04 0.181E+02 -.276E+03 -.128E+04 -.309E+01 0.421E+02 0.330E+02 -.164E-02 0.241E-02 0.237E-02 -.135E+02 -.880E+02 -.863E+03 0.151E+02 0.987E+02 0.893E+03 -.166E+01 -.107E+02 -.305E+02 0.109E-02 0.287E-03 -.255E-02 -.150E+02 0.234E+03 0.125E+04 0.181E+02 -.276E+03 -.128E+04 -.309E+01 0.421E+02 0.330E+02 -.164E-02 0.241E-02 0.237E-02 0.500E+01 -.204E+03 0.309E+02 -.685E+01 0.245E+03 -.614E+02 0.187E+01 -.411E+02 0.305E+02 0.176E-03 -.900E-03 -.357E-03 0.611E+02 0.986E+02 0.481E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.294E+02 0.468E-04 0.835E-03 -.107E-02 0.500E+01 -.204E+03 0.309E+02 -.685E+01 0.245E+03 -.614E+02 0.187E+01 -.411E+02 0.305E+02 0.176E-03 -.900E-03 -.357E-03 0.611E+02 0.986E+02 0.481E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.294E+02 0.468E-04 0.835E-03 -.107E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.837E+01 -.758E-03 -.156E-02 -.169E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.764E-03 -.564E-03 0.174E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.837E+01 -.758E-03 -.156E-02 -.169E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.342E+02 -.199E+02 0.720E+01 -.764E-03 -.564E-03 0.174E-02 -.740E+01 -.164E+02 0.198E+03 -.684E+01 0.104E+02 -.233E+03 0.143E+02 0.592E+01 0.353E+02 -.102E-02 -.194E-03 0.160E-02 0.175E+02 0.300E+02 0.598E+03 -.855E+01 -.414E+02 -.571E+03 -.899E+01 0.113E+02 -.264E+02 -.137E-03 0.585E-03 0.365E-02 -.740E+01 -.164E+02 0.198E+03 -.684E+01 0.104E+02 -.233E+03 0.143E+02 0.592E+01 0.353E+02 -.102E-02 -.194E-03 0.160E-02 0.175E+02 0.300E+02 0.598E+03 -.855E+01 -.414E+02 -.571E+03 -.899E+01 0.113E+02 -.264E+02 -.137E-03 0.585E-03 0.365E-02 -.356E+02 0.399E+02 0.936E+02 0.712E+02 -.502E+02 -.738E+02 -.356E+02 0.103E+02 -.199E+02 0.299E-03 0.181E-03 0.158E-02 0.453E+02 -.551E+02 0.736E+03 -.685E+02 0.626E+02 -.725E+03 0.232E+02 -.758E+01 -.112E+02 0.143E-03 -.763E-03 0.245E-02 -.356E+02 0.399E+02 0.936E+02 0.712E+02 -.502E+02 -.738E+02 -.356E+02 0.103E+02 -.199E+02 0.299E-03 0.181E-03 0.158E-02 0.453E+02 -.551E+02 0.736E+03 -.685E+02 0.626E+02 -.725E+03 0.232E+02 -.758E+01 -.112E+02 0.143E-03 -.763E-03 0.245E-02 0.545E+02 -.289E+02 0.173E+03 -.754E+02 0.385E+02 -.142E+03 0.209E+02 -.966E+01 -.306E+02 -.232E-03 0.299E-03 0.183E-02 -.574E+02 -.967E+01 0.518E+03 0.436E+02 -.352E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.991E-03 0.811E-04 0.269E-02 0.545E+02 -.289E+02 0.173E+03 -.754E+02 0.385E+02 -.142E+03 0.209E+02 -.966E+01 -.306E+02 -.232E-03 0.299E-03 0.183E-02 -.574E+02 -.967E+01 0.518E+03 0.436E+02 -.352E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.991E-03 0.811E-04 0.269E-02 0.208E+01 -.699E+01 -.758E+03 -.199E+02 0.867E+01 0.787E+03 0.178E+02 -.169E+01 -.281E+02 0.510E-03 0.110E-02 -.142E-02 0.334E+02 0.678E+01 -.109E+04 -.541E+02 0.955E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.797E-03 -.875E-03 -.202E-02 0.208E+01 -.699E+01 -.758E+03 -.199E+02 0.867E+01 0.787E+03 0.178E+02 -.169E+01 -.281E+02 0.510E-03 0.110E-02 -.142E-02 0.334E+02 0.678E+01 -.109E+04 -.541E+02 0.955E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.797E-03 -.875E-03 -.202E-02 0.266E+01 0.307E+00 -.784E+03 0.141E+02 0.238E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.200E-03 0.212E-03 -.225E-02 -.335E+02 0.968E+01 -.108E+04 0.554E+02 0.792E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 -.171E-03 -.113E-03 -.181E-02 0.266E+01 0.307E+00 -.784E+03 0.141E+02 0.238E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.200E-03 0.212E-03 -.225E-02 -.335E+02 0.968E+01 -.108E+04 0.554E+02 0.792E+01 0.111E+04 -.220E+02 -.176E+02 -.267E+02 -.171E-03 -.113E-03 -.181E-02 -.331E+02 -.294E+02 -.110E+04 0.602E+02 0.322E+02 0.107E+04 -.272E+02 -.285E+01 0.322E+02 -.436E-03 0.146E-02 -.166E-02 0.552E+01 -.824E+01 -.395E+03 -.423E+01 0.236E+02 0.419E+03 -.129E+01 -.154E+02 -.248E+02 0.660E-03 -.431E-03 -.113E-02 -.331E+02 -.294E+02 -.110E+04 0.602E+02 0.322E+02 0.107E+04 -.272E+02 -.285E+01 0.322E+02 -.436E-03 0.146E-02 -.166E-02 0.552E+01 -.824E+01 -.395E+03 -.423E+01 0.236E+02 0.419E+03 -.129E+01 -.154E+02 -.248E+02 0.660E-03 -.431E-03 -.113E-02 0.107E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.294E+02 0.186E+01 -.636E+01 -.507E+01 -.183E-03 0.969E-04 0.197E-03 0.177E+01 0.121E+02 0.173E+03 -.582E-01 -.150E+02 -.177E+03 -.173E+01 0.286E+01 0.444E+01 -.407E-03 0.700E-03 0.139E-02 0.107E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.294E+02 0.186E+01 -.636E+01 -.507E+01 -.183E-03 0.969E-04 0.197E-03 0.177E+01 0.121E+02 0.173E+03 -.582E-01 -.150E+02 -.177E+03 -.173E+01 0.286E+01 0.444E+01 -.407E-03 0.700E-03 0.139E-02 -.492E+02 0.307E+02 -.502E+01 0.554E+02 -.350E+02 0.839E+01 -.612E+01 0.442E+01 -.335E+01 0.311E-04 -.208E-03 0.197E-03 0.411E+02 -.237E+02 0.136E+03 -.465E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.225E+01 0.221E-04 0.483E-04 0.484E-03 -.492E+02 0.307E+02 -.502E+01 0.554E+02 -.350E+02 0.839E+01 -.612E+01 0.442E+01 -.335E+01 0.311E-04 -.208E-03 0.197E-03 0.411E+02 -.237E+02 0.136E+03 -.465E+02 0.287E+02 -.138E+03 0.538E+01 -.506E+01 0.225E+01 0.221E-04 0.483E-04 0.484E-03 0.564E+02 0.504E+02 0.585E+02 -.624E+02 -.553E+02 -.615E+02 0.600E+01 0.496E+01 0.301E+01 0.579E-03 0.422E-03 0.459E-03 -.351E+02 -.237E+02 0.113E+03 0.413E+02 0.275E+02 -.113E+03 -.611E+01 -.382E+01 -.325E+00 0.472E-03 0.158E-03 0.291E-03 0.564E+02 0.504E+02 0.585E+02 -.624E+02 -.553E+02 -.615E+02 0.600E+01 0.496E+01 0.301E+01 0.579E-03 0.422E-03 0.459E-03 -.351E+02 -.237E+02 0.113E+03 0.413E+02 0.275E+02 -.113E+03 -.611E+01 -.382E+01 -.325E+00 0.472E-03 0.158E-03 0.291E-03 0.258E+02 -.590E+02 0.220E+02 -.287E+02 0.664E+02 -.225E+02 0.290E+01 -.739E+01 0.551E+00 0.313E-03 -.495E-03 0.362E-03 -.938E+01 0.228E+02 0.190E+03 0.100E+02 -.283E+02 -.195E+03 -.641E+00 0.552E+01 0.470E+01 0.677E-04 -.538E-03 0.941E-04 0.258E+02 -.590E+02 0.220E+02 -.287E+02 0.664E+02 -.225E+02 0.290E+01 -.739E+01 0.551E+00 0.313E-03 -.495E-03 0.362E-03 -.938E+01 0.228E+02 0.190E+03 0.100E+02 -.283E+02 -.195E+03 -.641E+00 0.552E+01 0.470E+01 0.677E-04 -.538E-03 0.941E-04 -.686E+02 -.182E+02 0.727E+02 0.759E+02 0.195E+02 -.757E+02 -.730E+01 -.126E+01 0.297E+01 -.348E-04 -.819E-04 0.296E-03 0.594E+00 -.263E+01 0.161E+03 -.392E+01 0.317E+01 -.166E+03 0.333E+01 -.542E+00 0.467E+01 -.229E-03 0.169E-04 0.330E-03 -.686E+02 -.182E+02 0.727E+02 0.759E+02 0.195E+02 -.757E+02 -.730E+01 -.126E+01 0.297E+01 -.348E-04 -.819E-04 0.296E-03 0.594E+00 -.263E+01 0.161E+03 -.392E+01 0.317E+01 -.166E+03 0.333E+01 -.542E+00 0.467E+01 -.229E-03 0.169E-04 0.330E-03 0.296E+02 0.265E+02 0.821E+02 -.317E+02 -.303E+02 -.859E+02 0.215E+01 0.381E+01 0.381E+01 -.725E-04 -.136E-04 0.164E-03 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.301E-03 0.285E-04 0.438E-03 0.296E+02 0.265E+02 0.821E+02 -.317E+02 -.303E+02 -.859E+02 0.215E+01 0.381E+01 0.381E+01 -.725E-04 -.136E-04 0.164E-03 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.301E-03 0.285E-04 0.438E-03 0.262E+01 -.208E+02 -.405E+02 -.378E+01 0.251E+02 0.348E+02 0.117E+01 -.426E+01 0.570E+01 0.967E-04 -.195E-03 0.648E-04 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.321E+00 0.717E+01 0.252E+01 0.190E-04 0.273E-03 -.143E-03 0.262E+01 -.208E+02 -.405E+02 -.378E+01 0.251E+02 0.348E+02 0.117E+01 -.426E+01 0.570E+01 0.967E-04 -.195E-03 0.648E-04 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.321E+00 0.717E+01 0.252E+01 0.190E-04 0.273E-03 -.143E-03 -.494E+02 0.137E+02 -.105E+03 0.557E+02 -.177E+02 0.103E+03 -.622E+01 0.398E+01 0.138E+01 -.238E-03 0.287E-03 -.258E-03 -.509E+02 -.200E+02 -.149E+03 0.572E+02 0.224E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.680E-04 -.110E-03 -.217E-03 -.494E+02 0.137E+02 -.105E+03 0.557E+02 -.177E+02 0.103E+03 -.622E+01 0.398E+01 0.138E+01 -.238E-03 0.287E-03 -.258E-03 -.509E+02 -.200E+02 -.149E+03 0.572E+02 0.224E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.680E-04 -.110E-03 -.217E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.401E+01 0.151E+01 -.479E-03 -.353E-03 -.434E-03 0.521E+02 -.176E+02 -.147E+03 -.586E+02 0.200E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 -.549E-04 -.426E-04 -.328E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.401E+01 0.151E+01 -.479E-03 -.353E-03 -.434E-03 0.521E+02 -.176E+02 -.147E+03 -.586E+02 0.200E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 -.549E-04 -.426E-04 -.328E-03 -.285E+01 -.140E+02 -.478E+02 0.395E+01 0.178E+02 0.425E+02 -.111E+01 -.380E+01 0.524E+01 0.183E-03 0.679E-03 -.106E-02 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.961E-01 0.750E+01 0.209E+01 -.105E-04 -.275E-03 -.442E-03 -.285E+01 -.140E+02 -.478E+02 0.395E+01 0.178E+02 0.425E+02 -.111E+01 -.380E+01 0.524E+01 0.183E-03 0.679E-03 -.106E-02 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.961E-01 0.750E+01 0.209E+01 -.105E-04 -.275E-03 -.442E-03 0.569E+02 -.581E+02 -.208E+03 -.627E+02 0.639E+02 0.210E+03 0.580E+01 -.583E+01 -.187E+01 -.149E-03 0.385E-04 -.876E-05 0.389E+02 0.108E+02 -.332E+01 -.455E+02 -.124E+02 -.775E+00 0.666E+01 0.158E+01 0.406E+01 0.106E-03 0.335E-04 -.173E-03 0.569E+02 -.581E+02 -.208E+03 -.627E+02 0.639E+02 0.210E+03 0.580E+01 -.583E+01 -.187E+01 -.149E-03 0.385E-04 -.876E-05 0.389E+02 0.108E+02 -.332E+01 -.455E+02 -.124E+02 -.775E+00 0.666E+01 0.158E+01 0.406E+01 0.106E-03 0.335E-04 -.173E-03 -.479E+01 0.531E+02 -.247E+03 0.526E+01 -.588E+02 0.253E+03 -.478E+00 0.573E+01 -.620E+01 0.324E-03 -.389E-03 0.141E-03 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.633E+01 0.271E+01 0.387E+01 0.278E-03 -.133E-03 -.152E-03 -.479E+01 0.531E+02 -.247E+03 0.526E+01 -.588E+02 0.253E+03 -.478E+00 0.573E+01 -.620E+01 0.324E-03 -.389E-03 0.141E-03 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.633E+01 0.271E+01 0.387E+01 0.278E-03 -.133E-03 -.152E-03 ----------------------------------------------------------------------------------------------- 0.678E+00 0.356E+02 0.150E+03 -.121E-12 0.117E-11 -.421E-12 -.701E+00 -.356E+02 -.150E+03 0.101E-01 -.121E-01 0.175E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19986 -0.13401 15.14015 0.032683 -0.009728 -0.010953 3.40537 4.81628 15.14015 0.032683 -0.009728 -0.010953 6.93016 9.13825 21.22247 0.011995 0.005433 -0.003441 3.32493 4.18796 21.22247 0.011995 0.005433 -0.003441 3.23624 8.19384 19.00970 -0.005840 -0.002871 0.005645 3.84646 1.51058 12.63145 0.010102 -0.024191 -0.013143 6.84148 3.24354 19.00970 -0.005840 -0.002871 0.005645 0.24122 6.46088 12.63145 0.010102 -0.024191 -0.013143 0.87367 2.45205 18.78902 -0.004665 0.022090 -0.000222 6.35318 7.39689 12.30818 0.019304 -0.021958 0.007566 4.47890 7.40234 18.78902 -0.004665 0.022090 -0.000222 2.74794 2.44660 12.30818 0.019304 -0.021958 0.007566 3.31437 8.73500 20.48442 0.007488 0.005112 -0.011531 3.93344 0.35146 11.77686 -0.006119 0.043001 0.039348 6.91960 3.78471 20.48442 0.007488 0.005112 -0.011531 0.32821 5.30175 11.77686 -0.006119 0.043001 0.039348 3.11190 9.34583 18.14609 0.016727 0.011019 -0.002568 3.59911 0.99404 14.10328 0.004034 0.001056 -0.022293 6.71714 4.39554 18.14609 0.016727 0.011019 -0.002568 -0.00613 5.94434 14.10328 0.004034 0.001056 -0.022293 2.07015 7.28170 18.94381 -0.018494 -0.015238 0.003406 5.14782 2.27891 12.70898 -0.014735 -0.005927 -0.006415 5.67539 2.33141 18.94381 -0.018494 -0.015238 0.003406 1.54259 7.22920 12.70898 -0.014735 -0.005927 -0.006415 1.14050 0.61736 16.57329 0.010033 -0.010732 -0.005575 5.44951 8.78329 14.21009 -0.004574 0.000395 0.008967 4.74573 5.56766 16.57329 0.010033 -0.010732 -0.005575 1.84427 3.83300 14.21009 -0.004574 0.000395 0.008967 1.86862 5.13837 16.64150 0.008138 -0.000716 0.009280 4.91515 4.60622 13.88085 0.003569 -0.007368 -0.003864 5.47386 0.18807 16.64150 0.008138 -0.000716 0.009280 1.30991 9.55651 13.88085 0.003569 -0.007368 -0.003864 0.54650 7.71790 15.88406 0.000544 -0.021653 -0.021619 6.72289 1.88351 14.65378 -0.011033 -0.010110 0.018290 4.15173 2.76761 15.88406 0.000544 -0.021653 -0.021619 3.11766 6.83380 14.65378 -0.011033 -0.010110 0.018290 1.25427 0.58616 20.65486 0.022854 -0.019399 0.010626 1.23380 7.87862 21.99182 0.004531 0.010244 -0.004979 4.85951 5.53646 20.65486 0.022854 -0.019399 0.010626 4.83904 2.92832 21.99182 0.004531 0.010244 -0.004979 1.75448 5.50384 20.75964 -0.030250 -0.000466 -0.001854 1.82613 2.91841 21.98085 -0.005718 0.022247 0.007309 5.35972 0.55355 20.75964 -0.030250 -0.000466 -0.001854 5.43137 7.86871 21.98085 -0.005718 0.022247 0.007309 3.41009 5.13121 23.14733 -0.008945 -0.002465 0.005402 3.29419 3.38781 19.38998 0.008084 -0.001065 0.006229 7.01532 0.18091 23.14733 -0.008945 -0.002465 0.005402 6.89942 8.33811 19.38998 0.008084 -0.001065 0.006229 0.93607 1.34939 17.18142 -0.001925 0.008609 0.006118 5.78299 8.24621 13.37566 -0.011903 0.019273 -0.000568 4.54130 6.29968 17.18142 -0.001925 0.008609 0.006118 2.17775 3.29591 13.37566 -0.011903 0.019273 -0.000568 1.86112 0.10659 16.99068 -0.001852 0.001233 -0.003116 4.76418 9.43666 13.91160 0.020842 -0.019687 -0.010809 5.46635 5.05688 16.99068 -0.001852 0.001233 -0.003116 1.15894 4.48637 13.91160 0.020842 -0.019687 -0.010809 1.15553 4.57394 16.28776 -0.011307 -0.006858 -0.007052 5.77006 5.12672 13.91900 -0.008601 0.011372 0.007655 4.76077 9.52423 16.28776 -0.011307 -0.006858 -0.007052 2.16483 0.17643 13.91900 -0.008601 0.011372 0.007655 1.49339 6.04826 16.56226 -0.005956 0.007191 0.001092 5.01746 3.83960 13.24349 -0.007891 0.007419 0.002077 5.09862 1.09796 16.56226 -0.005956 0.007191 0.001092 1.41222 8.78989 13.24349 -0.007891 0.007419 0.002077 1.44853 7.86866 15.51412 -0.017485 0.000198 0.005044 6.12260 1.99318 13.80995 -0.013747 -0.006897 -0.008550 5.05377 2.91836 15.51412 -0.017485 0.000198 0.005044 2.51737 6.94347 13.80995 -0.013747 -0.006897 -0.008550 0.19054 7.03230 15.18095 0.024174 0.016356 0.022272 0.34391 2.36372 14.44485 0.031505 0.011464 0.002408 3.79577 2.08201 15.18095 0.024174 0.016356 0.022272 3.94915 7.31401 14.44485 0.031505 0.011464 0.002408 1.09968 1.17706 19.85532 -0.006242 0.017367 -0.003637 1.20010 6.94515 21.64978 -0.002680 -0.003683 0.001367 4.70491 6.12735 19.85532 -0.006242 0.017367 -0.003637 4.80534 1.99485 21.64978 -0.002680 -0.003683 0.001367 2.07648 0.05882 20.45902 -0.006780 -0.001247 0.003532 2.07746 8.19795 21.56177 -0.021196 -0.006672 0.002286 5.68172 5.00912 20.45902 -0.006780 -0.001247 0.003532 5.68269 3.24765 21.56177 -0.021196 -0.006672 0.002286 0.94433 4.95899 20.54400 -0.001300 0.005496 -0.002048 0.97768 3.21683 21.55605 0.008131 -0.007680 0.001551 4.54957 0.00869 20.54400 -0.001300 0.005496 -0.002048 4.58292 8.16712 21.55605 0.008131 -0.007680 0.001551 1.91838 6.09899 19.94634 0.005704 0.004672 -0.007446 1.83437 1.96835 21.70085 -0.007527 -0.023900 -0.010258 5.52361 1.14869 19.94634 0.005704 0.004672 -0.007446 5.43960 6.91865 21.70085 -0.007527 -0.023900 -0.010258 2.73151 5.78702 23.38431 0.001378 0.006837 -0.020358 2.47406 3.18284 18.88315 -0.008275 -0.004525 -0.003459 6.33674 0.83672 23.38431 0.001378 0.006837 -0.020358 6.07929 8.13313 18.88315 -0.008275 -0.004525 -0.003459 -0.16370 -0.46584 23.87285 -0.009262 -0.002504 0.012659 0.47606 7.99445 18.90285 0.002487 -0.000549 -0.004369 3.44154 4.48445 23.87285 -0.009262 -0.002504 0.012659 4.08129 3.04415 18.90285 0.002487 -0.000549 -0.004369 ----------------------------------------------------------------------------------- total drift: -0.012772 -0.001759 -0.005261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7924131529 eV energy without entropy= -504.7924131527 energy(sigma->0) = -504.79241315 d Force = 0.4691649E-03[ 0.360E-03, 0.578E-03] d Energy = 0.4945906E-03-0.254E-04 d Force =-0.6422755E+01[-0.642E+01,-0.642E+01] d Ewald =-0.6422755E+01 0.356E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000495 1 .order -0.000469 -0.000578 -0.000360 (g-gl).g = 0.361E-02 g.g = 0.351E-02 gl.gl = 0.520E-02 g(Force) = 0.351E-02 g(Stress)= 0.000E+00 ortho = 0.843E-04 gamma = 0.69363 trial = 0.16232 opt step = 0.42959 (harmonic = 0.42959) maximal distance =0.00499307 next E = -504.792684 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8530633E-03 (-0.4234592E-01) number of electron 320.0000002 magnetization augmentation part 24.2910072 magnetization free energy = -0.499470546146E+03 energy without entropy= -0.499470546146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8274088E-03 (-0.9353313E-03) number of electron 320.0000002 magnetization augmentation part 24.2901205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 0.8967 free energy = -0.499471373555E+03 energy without entropy= -0.499471373555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5901382E-04 (-0.2260141E-04) number of electron 320.0000002 magnetization augmentation part 24.2907071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 0.9207 1.8018 free energy = -0.499471314541E+03 energy without entropy= -0.499471314541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7398026E-05 (-0.1420121E-04) number of electron 320.0000002 magnetization augmentation part 24.2908732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2701 0.9353 0.9353 free energy = -0.499471307143E+03 energy without entropy= -0.499471307143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5207767E-07 (-0.2466193E-05) number of electron 320.0000002 magnetization augmentation part 24.2908732 magnetization free energy = -0.499471307196E+03 energy without entropy= -0.499471307195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6419 2 -41.6419 3 -44.6148 4 -44.6148 5-100.0851 6 -96.0391 7-100.0851 8 -96.0391 9 -79.8542 10 -75.7056 11 -79.8542 12 -75.7056 13 -80.1815 14 -75.3091 15 -80.1815 16 -75.3091 17 -79.4199 18 -76.1848 19 -79.4199 20 -76.1848 21 -79.7695 22 -75.9386 23 -79.7695 24 -75.9386 25 -78.5506 26 -77.0946 27 -78.5506 28 -77.0946 29 -78.4597 30 -76.6413 31 -78.4597 32 -76.6413 33 -77.5548 34 -77.3061 35 -77.5548 36 -77.3061 37 -80.7559 38 -80.7394 39 -80.7559 40 -80.7394 41 -80.7139 42 -80.5756 43 -80.7139 44 -80.5756 45 -81.6522 46 -79.9036 47 -81.6522 48 -79.9036 49 -42.4919 50 -39.3695 51 -42.4919 52 -39.3695 53 -42.3223 54 -40.5337 55 -42.3223 56 -40.5337 57 -42.3127 58 -39.8401 59 -42.3127 60 -39.8401 61 -41.9434 62 -39.7571 63 -41.9434 64 -39.7571 65 -41.3741 66 -39.7105 67 -41.3741 68 -39.7105 69 -40.0222 70 -41.0379 71 -40.0222 72 -41.0379 73 -43.7630 74 -44.1833 75 -43.7630 76 -44.1833 77 -44.1315 78 -44.1184 79 -44.1315 80 -44.1184 81 -44.0445 82 -44.0843 83 -44.0445 84 -44.0843 85 -43.4600 86 -44.0658 87 -43.4600 88 -44.0658 89 -45.5041 90 -43.3007 91 -45.5041 92 -43.3007 93 -45.4758 94 -43.2483 95 -45.4758 96 -43.2483 E-fermi : -1.7149 XC(G=0): -4.2428 alpha+bet : -3.1374 Fermi energy: -1.7149095694 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5351 2.00000 2 -28.5171 2.00000 3 -26.3562 2.00000 4 -26.3467 2.00000 5 -25.7259 2.00000 6 -25.6285 2.00000 7 -25.5290 2.00000 8 -25.4474 2.00000 9 -25.4257 2.00000 10 -25.1943 2.00000 11 -25.0755 2.00000 12 -25.0272 2.00000 13 -24.6268 2.00000 14 -24.6209 2.00000 15 -24.4431 2.00000 16 -24.4210 2.00000 17 -24.3979 2.00000 18 -24.3788 2.00000 19 -24.3358 2.00000 20 -24.3208 2.00000 21 -24.1454 2.00000 22 -24.0438 2.00000 23 -23.3218 2.00000 24 -23.2960 2.00000 25 -23.1805 2.00000 26 -23.1768 2.00000 27 -22.1755 2.00000 28 -22.1745 2.00000 29 -21.8428 2.00000 30 -21.8362 2.00000 31 -21.6278 2.00000 32 -21.5443 2.00000 33 -21.3029 2.00000 34 -21.1927 2.00000 35 -20.3833 2.00000 36 -20.3218 2.00000 37 -20.2872 2.00000 38 -20.2590 2.00000 39 -20.1155 2.00000 40 -20.0372 2.00000 41 -14.8426 2.00000 42 -14.4507 2.00000 43 -14.2090 2.00000 44 -14.1851 2.00000 45 -13.8628 2.00000 46 -13.7360 2.00000 47 -13.4747 2.00000 48 -13.1436 2.00000 49 -12.9602 2.00000 50 -12.8452 2.00000 51 -12.8380 2.00000 52 -12.8205 2.00000 53 -12.6083 2.00000 54 -12.5767 2.00000 55 -12.0631 2.00000 56 -11.8594 2.00000 57 -11.7810 2.00000 58 -11.6424 2.00000 59 -11.5870 2.00000 60 -11.3359 2.00000 61 -11.3081 2.00000 62 -11.2277 2.00000 63 -11.0493 2.00000 64 -10.8890 2.00000 65 -10.8275 2.00000 66 -10.7222 2.00000 67 -10.7163 2.00000 68 -10.7039 2.00000 69 -10.5912 2.00000 70 -10.4841 2.00000 71 -10.4077 2.00000 72 -10.2473 2.00000 73 -10.1751 2.00000 74 -10.0603 2.00000 75 -10.0382 2.00000 76 -10.0241 2.00000 77 -9.9833 2.00000 78 -9.7788 2.00000 79 -9.7618 2.00000 80 -9.7529 2.00000 81 -9.7385 2.00000 82 -9.6162 2.00000 83 -9.6105 2.00000 84 -9.4809 2.00000 85 -9.1755 2.00000 86 -8.8849 2.00000 87 -8.7289 2.00000 88 -8.6892 2.00000 89 -8.5131 2.00000 90 -8.4879 2.00000 91 -8.4852 2.00000 92 -8.3632 2.00000 93 -8.3599 2.00000 94 -8.3206 2.00000 95 -8.2184 2.00000 96 -8.1737 2.00000 97 -8.0989 2.00000 98 -8.0945 2.00000 99 -7.9826 2.00000 100 -7.9713 2.00000 101 -7.9120 2.00000 102 -7.9084 2.00000 103 -7.8991 2.00000 104 -7.8454 2.00000 105 -7.8231 2.00000 106 -7.8224 2.00000 107 -7.7547 2.00000 108 -7.7451 2.00000 109 -7.7276 2.00000 110 -7.5311 2.00000 111 -7.5245 2.00000 112 -7.4903 2.00000 113 -7.4629 2.00000 114 -7.3203 2.00000 115 -7.1486 2.00000 116 -6.9445 2.00000 117 -6.8041 2.00000 118 -6.7848 2.00000 119 -6.7707 2.00000 120 -6.7259 2.00000 121 -6.7141 2.00000 122 -6.6817 2.00000 123 -6.4964 2.00000 124 -6.4958 2.00000 125 -6.3418 2.00000 126 -6.3281 2.00000 127 -6.2390 2.00000 128 -6.2361 2.00000 129 -6.1877 2.00000 130 -6.0558 2.00000 131 -6.0454 2.00000 132 -5.9845 2.00000 133 -5.3865 2.00000 134 -5.3408 2.00000 135 -5.3286 2.00000 136 -5.2263 2.00000 137 -5.0508 2.00000 138 -4.9895 2.00000 139 -4.8616 2.00000 140 -4.7690 2.00000 141 -4.5197 2.00000 142 -4.4899 2.00000 143 -4.4381 2.00000 144 -4.2890 2.00000 145 -4.2721 2.00000 146 -4.1649 2.00000 147 -3.9350 2.00000 148 -3.9093 2.00000 149 -3.8081 2.00000 150 -3.8076 2.00000 151 -3.7031 2.00000 152 -3.6872 2.00000 153 -3.5557 2.00000 154 -3.4267 2.00000 155 -2.4715 2.00000 156 -2.4101 2.00000 157 -2.2615 2.00000 158 -2.1577 2.00000 159 -1.9531 2.00000 160 -1.9276 2.00000 161 -1.5045 0.00000 162 -0.2806 0.00000 163 -0.0021 0.00000 164 0.3656 0.00000 165 1.0241 0.00000 166 1.2502 0.00000 167 1.5198 0.00000 168 1.8398 0.00000 169 1.9613 0.00000 170 1.9807 0.00000 171 1.9890 0.00000 172 2.2432 0.00000 173 2.4562 0.00000 174 2.4950 0.00000 175 2.6830 0.00000 176 2.7629 0.00000 177 2.8683 0.00000 178 2.9417 0.00000 179 2.9856 0.00000 180 3.0105 0.00000 181 3.0203 0.00000 182 3.1659 0.00000 183 3.2062 0.00000 184 3.2875 0.00000 185 3.3946 0.00000 186 3.4649 0.00000 187 3.5400 0.00000 188 3.7276 0.00000 189 3.7465 0.00000 190 3.7987 0.00000 191 3.8059 0.00000 192 3.9410 0.00000 193 4.1137 0.00000 194 4.1233 0.00000 195 4.1494 0.00000 196 4.2044 0.00000 197 4.2691 0.00000 198 4.4544 0.00000 199 4.4966 0.00000 200 4.6021 0.00000 201 4.7157 0.00000 202 4.9636 0.00000 203 4.9795 0.00000 204 5.0367 0.00000 205 5.1581 0.00000 206 5.2315 0.00000 207 5.2628 0.00000 208 5.2904 0.00000 209 5.3201 0.00000 210 5.3542 0.00000 211 5.4618 0.00000 212 5.5036 0.00000 213 5.5459 0.00000 214 5.5768 0.00000 215 5.6385 0.00000 216 5.6465 0.00000 217 5.7443 0.00000 218 5.7860 0.00000 219 5.8093 0.00000 220 5.8588 0.00000 221 5.8858 0.00000 222 5.9553 0.00000 223 5.9675 0.00000 224 6.0614 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5285 2.00000 2 -28.5195 2.00000 3 -26.3534 2.00000 4 -26.3487 2.00000 5 -25.7070 2.00000 6 -25.6605 2.00000 7 -25.5053 2.00000 8 -25.4663 2.00000 9 -25.3786 2.00000 10 -25.2638 2.00000 11 -25.0678 2.00000 12 -25.0448 2.00000 13 -24.6821 2.00000 14 -24.6705 2.00000 15 -24.4441 2.00000 16 -24.4365 2.00000 17 -24.4298 2.00000 18 -24.4255 2.00000 19 -24.2213 2.00000 20 -24.1920 2.00000 21 -24.1239 2.00000 22 -24.0491 2.00000 23 -23.3169 2.00000 24 -23.3039 2.00000 25 -23.1792 2.00000 26 -23.1775 2.00000 27 -22.1722 2.00000 28 -22.1713 2.00000 29 -21.8710 2.00000 30 -21.8705 2.00000 31 -21.5830 2.00000 32 -21.5409 2.00000 33 -21.2674 2.00000 34 -21.2152 2.00000 35 -20.3643 2.00000 36 -20.3288 2.00000 37 -20.2932 2.00000 38 -20.2836 2.00000 39 -20.0896 2.00000 40 -20.0507 2.00000 41 -14.8155 2.00000 42 -14.6404 2.00000 43 -14.2032 2.00000 44 -14.1908 2.00000 45 -13.8672 2.00000 46 -13.7886 2.00000 47 -13.3335 2.00000 48 -13.2699 2.00000 49 -13.0903 2.00000 50 -13.0341 2.00000 51 -12.7846 2.00000 52 -12.7612 2.00000 53 -12.5770 2.00000 54 -12.5134 2.00000 55 -11.9798 2.00000 56 -11.9320 2.00000 57 -11.6060 2.00000 58 -11.5284 2.00000 59 -11.4965 2.00000 60 -11.2873 2.00000 61 -11.2600 2.00000 62 -11.2409 2.00000 63 -10.9950 2.00000 64 -10.8969 2.00000 65 -10.8283 2.00000 66 -10.7849 2.00000 67 -10.7512 2.00000 68 -10.6473 2.00000 69 -10.5772 2.00000 70 -10.4919 2.00000 71 -10.2986 2.00000 72 -10.2267 2.00000 73 -10.1108 2.00000 74 -10.0826 2.00000 75 -10.0443 2.00000 76 -10.0032 2.00000 77 -9.9756 2.00000 78 -9.9736 2.00000 79 -9.7731 2.00000 80 -9.7578 2.00000 81 -9.6967 2.00000 82 -9.5915 2.00000 83 -9.5545 2.00000 84 -9.4528 2.00000 85 -9.1289 2.00000 86 -8.8881 2.00000 87 -8.8151 2.00000 88 -8.7128 2.00000 89 -8.5781 2.00000 90 -8.5509 2.00000 91 -8.3946 2.00000 92 -8.3654 2.00000 93 -8.3233 2.00000 94 -8.2900 2.00000 95 -8.2140 2.00000 96 -8.1389 2.00000 97 -8.1070 2.00000 98 -8.1003 2.00000 99 -8.0631 2.00000 100 -8.0351 2.00000 101 -8.0165 2.00000 102 -7.9771 2.00000 103 -7.9391 2.00000 104 -7.8347 2.00000 105 -7.8180 2.00000 106 -7.7652 2.00000 107 -7.7504 2.00000 108 -7.7066 2.00000 109 -7.6584 2.00000 110 -7.5454 2.00000 111 -7.5080 2.00000 112 -7.5040 2.00000 113 -7.4650 2.00000 114 -7.4579 2.00000 115 -7.0798 2.00000 116 -7.0333 2.00000 117 -6.8316 2.00000 118 -6.8219 2.00000 119 -6.7387 2.00000 120 -6.7200 2.00000 121 -6.6931 2.00000 122 -6.6464 2.00000 123 -6.4274 2.00000 124 -6.4116 2.00000 125 -6.3493 2.00000 126 -6.3367 2.00000 127 -6.2899 2.00000 128 -6.2105 2.00000 129 -6.1862 2.00000 130 -6.1650 2.00000 131 -6.0974 2.00000 132 -6.0732 2.00000 133 -5.4044 2.00000 134 -5.3736 2.00000 135 -5.3162 2.00000 136 -5.2350 2.00000 137 -5.0252 2.00000 138 -4.9897 2.00000 139 -4.8436 2.00000 140 -4.8039 2.00000 141 -4.5111 2.00000 142 -4.5073 2.00000 143 -4.3766 2.00000 144 -4.3168 2.00000 145 -4.2782 2.00000 146 -4.2392 2.00000 147 -3.9469 2.00000 148 -3.9412 2.00000 149 -3.7911 2.00000 150 -3.7746 2.00000 151 -3.7064 2.00000 152 -3.7057 2.00000 153 -3.5138 2.00000 154 -3.4492 2.00000 155 -2.4426 2.00000 156 -2.4134 2.00000 157 -2.2321 2.00000 158 -2.1808 2.00000 159 -1.9537 2.00000 160 -1.9417 2.00000 161 -1.1562 0.00000 162 -0.4426 0.00000 163 0.3420 0.00000 164 0.4647 0.00000 165 0.7380 0.00000 166 1.1842 0.00000 167 1.4913 0.00000 168 1.6422 0.00000 169 1.8100 0.00000 170 1.8528 0.00000 171 2.1863 0.00000 172 2.3407 0.00000 173 2.4691 0.00000 174 2.4786 0.00000 175 2.5903 0.00000 176 2.7287 0.00000 177 2.7811 0.00000 178 2.9096 0.00000 179 3.0785 0.00000 180 3.0859 0.00000 181 3.1277 0.00000 182 3.1613 0.00000 183 3.2973 0.00000 184 3.3746 0.00000 185 3.3863 0.00000 186 3.4761 0.00000 187 3.5245 0.00000 188 3.6670 0.00000 189 3.7846 0.00000 190 3.8226 0.00000 191 3.8941 0.00000 192 4.0338 0.00000 193 4.1947 0.00000 194 4.2312 0.00000 195 4.2937 0.00000 196 4.3662 0.00000 197 4.4299 0.00000 198 4.5148 0.00000 199 4.6086 0.00000 200 4.6358 0.00000 201 4.8004 0.00000 202 4.8035 0.00000 203 4.8718 0.00000 204 4.9907 0.00000 205 5.0248 0.00000 206 5.1050 0.00000 207 5.1261 0.00000 208 5.2160 0.00000 209 5.2817 0.00000 210 5.4004 0.00000 211 5.4178 0.00000 212 5.4722 0.00000 213 5.5370 0.00000 214 5.5646 0.00000 215 5.6408 0.00000 216 5.6446 0.00000 217 5.7449 0.00000 218 5.7888 0.00000 219 5.8013 0.00000 220 5.8360 0.00000 221 5.9004 0.00000 222 5.9293 0.00000 223 6.0203 0.00000 224 6.0281 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5262 2.00000 2 -28.5262 2.00000 3 -26.3514 2.00000 4 -26.3514 2.00000 5 -25.6720 2.00000 6 -25.6720 2.00000 7 -25.5461 2.00000 8 -25.5461 2.00000 9 -25.2265 2.00000 10 -25.2265 2.00000 11 -25.0874 2.00000 12 -25.0874 2.00000 13 -24.6224 2.00000 14 -24.6224 2.00000 15 -24.4321 2.00000 16 -24.4321 2.00000 17 -24.3879 2.00000 18 -24.3879 2.00000 19 -24.3287 2.00000 20 -24.3287 2.00000 21 -24.0904 2.00000 22 -24.0904 2.00000 23 -23.3094 2.00000 24 -23.3094 2.00000 25 -23.1787 2.00000 26 -23.1787 2.00000 27 -22.1751 2.00000 28 -22.1751 2.00000 29 -21.8407 2.00000 30 -21.8407 2.00000 31 -21.5841 2.00000 32 -21.5841 2.00000 33 -21.2520 2.00000 34 -21.2520 2.00000 35 -20.3485 2.00000 36 -20.3485 2.00000 37 -20.2724 2.00000 38 -20.2724 2.00000 39 -20.0774 2.00000 40 -20.0774 2.00000 41 -14.6981 2.00000 42 -14.6981 2.00000 43 -14.1970 2.00000 44 -14.1970 2.00000 45 -13.6278 2.00000 46 -13.6278 2.00000 47 -13.4446 2.00000 48 -13.4446 2.00000 49 -12.9105 2.00000 50 -12.9105 2.00000 51 -12.8194 2.00000 52 -12.8194 2.00000 53 -12.6351 2.00000 54 -12.6351 2.00000 55 -11.9151 2.00000 56 -11.9151 2.00000 57 -11.6526 2.00000 58 -11.6526 2.00000 59 -11.4901 2.00000 60 -11.4901 2.00000 61 -11.2922 2.00000 62 -11.2922 2.00000 63 -10.9390 2.00000 64 -10.9390 2.00000 65 -10.7902 2.00000 66 -10.7902 2.00000 67 -10.7579 2.00000 68 -10.7579 2.00000 69 -10.5739 2.00000 70 -10.5739 2.00000 71 -10.3039 2.00000 72 -10.3039 2.00000 73 -10.0944 2.00000 74 -10.0944 2.00000 75 -10.0292 2.00000 76 -10.0292 2.00000 77 -9.8400 2.00000 78 -9.8400 2.00000 79 -9.7370 2.00000 80 -9.7370 2.00000 81 -9.7065 2.00000 82 -9.7065 2.00000 83 -9.5706 2.00000 84 -9.5706 2.00000 85 -8.9969 2.00000 86 -8.9969 2.00000 87 -8.7062 2.00000 88 -8.7062 2.00000 89 -8.5135 2.00000 90 -8.5135 2.00000 91 -8.4540 2.00000 92 -8.4540 2.00000 93 -8.3307 2.00000 94 -8.3307 2.00000 95 -8.1611 2.00000 96 -8.1611 2.00000 97 -8.1020 2.00000 98 -8.1020 2.00000 99 -8.0211 2.00000 100 -8.0211 2.00000 101 -7.9600 2.00000 102 -7.9600 2.00000 103 -7.8525 2.00000 104 -7.8525 2.00000 105 -7.7642 2.00000 106 -7.7642 2.00000 107 -7.7339 2.00000 108 -7.7339 2.00000 109 -7.5743 2.00000 110 -7.5743 2.00000 111 -7.4918 2.00000 112 -7.4918 2.00000 113 -7.4603 2.00000 114 -7.4603 2.00000 115 -7.0953 2.00000 116 -7.0953 2.00000 117 -6.8771 2.00000 118 -6.8771 2.00000 119 -6.7130 2.00000 120 -6.7130 2.00000 121 -6.6839 2.00000 122 -6.6839 2.00000 123 -6.4495 2.00000 124 -6.4495 2.00000 125 -6.3147 2.00000 126 -6.3147 2.00000 127 -6.2154 2.00000 128 -6.2154 2.00000 129 -6.1567 2.00000 130 -6.1567 2.00000 131 -6.0213 2.00000 132 -6.0213 2.00000 133 -5.3366 2.00000 134 -5.3366 2.00000 135 -5.2760 2.00000 136 -5.2760 2.00000 137 -5.0331 2.00000 138 -5.0331 2.00000 139 -4.8078 2.00000 140 -4.8078 2.00000 141 -4.4936 2.00000 142 -4.4936 2.00000 143 -4.3398 2.00000 144 -4.3398 2.00000 145 -4.2673 2.00000 146 -4.2673 2.00000 147 -3.9363 2.00000 148 -3.9363 2.00000 149 -3.7765 2.00000 150 -3.7765 2.00000 151 -3.7254 2.00000 152 -3.7254 2.00000 153 -3.4845 2.00000 154 -3.4845 2.00000 155 -2.4325 2.00000 156 -2.4325 2.00000 157 -2.2095 2.00000 158 -2.2095 2.00000 159 -1.9459 2.00000 160 -1.9459 2.00000 161 -1.0793 0.00000 162 -1.0793 0.00000 163 0.4056 0.00000 164 0.4056 0.00000 165 1.2332 0.00000 166 1.2332 0.00000 167 1.5750 0.00000 168 1.5750 0.00000 169 1.9088 0.00000 170 1.9088 0.00000 171 2.1637 0.00000 172 2.1637 0.00000 173 2.4831 0.00000 174 2.4831 0.00000 175 2.6449 0.00000 176 2.6449 0.00000 177 2.9001 0.00000 178 2.9001 0.00000 179 3.0064 0.00000 180 3.0064 0.00000 181 3.1067 0.00000 182 3.1067 0.00000 183 3.2289 0.00000 184 3.2289 0.00000 185 3.4339 0.00000 186 3.4339 0.00000 187 3.5917 0.00000 188 3.5917 0.00000 189 3.7168 0.00000 190 3.7168 0.00000 191 3.9233 0.00000 192 3.9233 0.00000 193 4.2768 0.00000 194 4.2768 0.00000 195 4.3813 0.00000 196 4.3813 0.00000 197 4.4906 0.00000 198 4.4906 0.00000 199 4.6125 0.00000 200 4.6125 0.00000 201 4.7791 0.00000 202 4.7791 0.00000 203 4.9332 0.00000 204 4.9332 0.00000 205 4.9929 0.00000 206 4.9929 0.00000 207 5.1980 0.00000 208 5.1980 0.00000 209 5.2243 0.00000 210 5.2243 0.00000 211 5.4446 0.00000 212 5.4446 0.00000 213 5.5238 0.00000 214 5.5238 0.00000 215 5.6117 0.00000 216 5.6117 0.00000 217 5.7082 0.00000 218 5.7082 0.00000 219 5.8350 0.00000 220 5.8350 0.00000 221 5.9159 0.00000 222 5.9159 0.00000 223 5.9744 0.00000 224 5.9744 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5241 2.00000 2 -28.5238 2.00000 3 -26.3521 2.00000 4 -26.3498 2.00000 5 -25.6653 2.00000 6 -25.6521 2.00000 7 -25.5707 2.00000 8 -25.5625 2.00000 9 -25.2210 2.00000 10 -25.2066 2.00000 11 -25.1059 2.00000 12 -25.1043 2.00000 13 -24.6875 2.00000 14 -24.6838 2.00000 15 -24.4411 2.00000 16 -24.4321 2.00000 17 -24.4304 2.00000 18 -24.4274 2.00000 19 -24.2087 2.00000 20 -24.2076 2.00000 21 -24.0825 2.00000 22 -24.0794 2.00000 23 -23.3173 2.00000 24 -23.3029 2.00000 25 -23.1800 2.00000 26 -23.1776 2.00000 27 -22.1734 2.00000 28 -22.1703 2.00000 29 -21.8787 2.00000 30 -21.8677 2.00000 31 -21.5728 2.00000 32 -21.5384 2.00000 33 -21.2729 2.00000 34 -21.2173 2.00000 35 -20.3661 2.00000 36 -20.3294 2.00000 37 -20.2871 2.00000 38 -20.2870 2.00000 39 -20.0970 2.00000 40 -20.0435 2.00000 41 -14.7679 2.00000 42 -14.7233 2.00000 43 -14.2054 2.00000 44 -14.1885 2.00000 45 -13.7445 2.00000 46 -13.7253 2.00000 47 -13.4151 2.00000 48 -13.3650 2.00000 49 -13.0931 2.00000 50 -13.0501 2.00000 51 -12.8150 2.00000 52 -12.7525 2.00000 53 -12.5519 2.00000 54 -12.5506 2.00000 55 -11.8655 2.00000 56 -11.7816 2.00000 57 -11.6902 2.00000 58 -11.6606 2.00000 59 -11.4529 2.00000 60 -11.3267 2.00000 61 -11.3067 2.00000 62 -11.1497 2.00000 63 -10.9883 2.00000 64 -10.9053 2.00000 65 -10.8224 2.00000 66 -10.8190 2.00000 67 -10.7708 2.00000 68 -10.6666 2.00000 69 -10.6086 2.00000 70 -10.4468 2.00000 71 -10.2512 2.00000 72 -10.2254 2.00000 73 -10.0894 2.00000 74 -10.0848 2.00000 75 -10.0411 2.00000 76 -9.9976 2.00000 77 -9.9831 2.00000 78 -9.9482 2.00000 79 -9.7391 2.00000 80 -9.6918 2.00000 81 -9.6905 2.00000 82 -9.6843 2.00000 83 -9.5380 2.00000 84 -9.5291 2.00000 85 -9.0806 2.00000 86 -9.0253 2.00000 87 -8.7554 2.00000 88 -8.7453 2.00000 89 -8.6226 2.00000 90 -8.5595 2.00000 91 -8.3972 2.00000 92 -8.3701 2.00000 93 -8.2946 2.00000 94 -8.2905 2.00000 95 -8.1785 2.00000 96 -8.1754 2.00000 97 -8.1096 2.00000 98 -8.1072 2.00000 99 -8.0652 2.00000 100 -8.0556 2.00000 101 -7.9924 2.00000 102 -7.9770 2.00000 103 -7.8864 2.00000 104 -7.8557 2.00000 105 -7.7780 2.00000 106 -7.7594 2.00000 107 -7.6718 2.00000 108 -7.6622 2.00000 109 -7.5928 2.00000 110 -7.5717 2.00000 111 -7.5622 2.00000 112 -7.4794 2.00000 113 -7.4635 2.00000 114 -7.4171 2.00000 115 -7.1829 2.00000 116 -7.0342 2.00000 117 -6.9866 2.00000 118 -6.7675 2.00000 119 -6.7409 2.00000 120 -6.7247 2.00000 121 -6.6800 2.00000 122 -6.6464 2.00000 123 -6.4734 2.00000 124 -6.3873 2.00000 125 -6.3585 2.00000 126 -6.2863 2.00000 127 -6.2688 2.00000 128 -6.2280 2.00000 129 -6.1872 2.00000 130 -6.1758 2.00000 131 -6.0856 2.00000 132 -6.0763 2.00000 133 -5.4349 2.00000 134 -5.3461 2.00000 135 -5.3040 2.00000 136 -5.2116 2.00000 137 -5.0287 2.00000 138 -4.9705 2.00000 139 -4.8543 2.00000 140 -4.8357 2.00000 141 -4.5431 2.00000 142 -4.4349 2.00000 143 -4.4016 2.00000 144 -4.3358 2.00000 145 -4.2592 2.00000 146 -4.2415 2.00000 147 -3.9486 2.00000 148 -3.9322 2.00000 149 -3.8278 2.00000 150 -3.7498 2.00000 151 -3.7195 2.00000 152 -3.7141 2.00000 153 -3.4968 2.00000 154 -3.4472 2.00000 155 -2.4534 2.00000 156 -2.4125 2.00000 157 -2.2400 2.00000 158 -2.1668 2.00000 159 -1.9545 2.00000 160 -1.9368 2.00000 161 -0.8821 0.00000 162 -0.7456 0.00000 163 0.2249 0.00000 164 0.3132 0.00000 165 0.9411 0.00000 166 1.0769 0.00000 167 1.5312 0.00000 168 1.6904 0.00000 169 2.0554 0.00000 170 2.0956 0.00000 171 2.1702 0.00000 172 2.2975 0.00000 173 2.4644 0.00000 174 2.5609 0.00000 175 2.6599 0.00000 176 2.6703 0.00000 177 2.8211 0.00000 178 2.9201 0.00000 179 3.0023 0.00000 180 3.1175 0.00000 181 3.1396 0.00000 182 3.1649 0.00000 183 3.2510 0.00000 184 3.2607 0.00000 185 3.3382 0.00000 186 3.4393 0.00000 187 3.5741 0.00000 188 3.6059 0.00000 189 3.7011 0.00000 190 3.7064 0.00000 191 3.8984 0.00000 192 3.9167 0.00000 193 4.1603 0.00000 194 4.1633 0.00000 195 4.3181 0.00000 196 4.3995 0.00000 197 4.4909 0.00000 198 4.5043 0.00000 199 4.6618 0.00000 200 4.6887 0.00000 201 4.7954 0.00000 202 4.8348 0.00000 203 4.8479 0.00000 204 4.9681 0.00000 205 4.9926 0.00000 206 5.0046 0.00000 207 5.0580 0.00000 208 5.1872 0.00000 209 5.2470 0.00000 210 5.3420 0.00000 211 5.4097 0.00000 212 5.4829 0.00000 213 5.5887 0.00000 214 5.6020 0.00000 215 5.6441 0.00000 216 5.6554 0.00000 217 5.6907 0.00000 218 5.7156 0.00000 219 5.7632 0.00000 220 5.8385 0.00000 221 5.8747 0.00000 222 5.8815 0.00000 223 5.9368 0.00000 224 6.0020 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289008 Edisp (eV): -5.32159 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78928.50637 79341.08744-85853.23953 -397.37474 383.75999 324.01433 Hartree 83711.61691 84049.04847-78090.53309 -203.44340 186.22763 188.46941 E(xc) -1470.75200 -1470.09797 -1473.74096 -0.95437 1.04127 0.87198 Local ************************159579.15884 563.67605 -530.45528 -485.36006 n-local -843.02661 -835.40531 -856.99305 -2.85354 0.76821 1.08375 augment 207.34449 208.64268 219.92591 2.37180 -2.57630 -1.66162 Kinetic 6071.73092 6076.86988 6265.44184 38.99431 -38.59187 -28.28743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74312 -6.51189 -5.87224 0.09238 -0.10517 -0.01321 ------------------------------------------------------------------------------------- Total 3.13981 0.89651 -3.11363 0.50850 0.06849 -0.88284 in kB 2.71029 0.77387 -2.68769 0.43893 0.05912 -0.76207 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.326E+01 0.123E+01 0.146E+03 -.262E+01 -.766E+00 -.147E+03 -.613E+00 -.489E+00 0.146E+01 -.197E-03 -.557E-06 0.101E-02 0.326E+01 0.123E+01 0.146E+03 -.262E+01 -.766E+00 -.147E+03 -.613E+00 -.489E+00 0.146E+01 -.197E-03 -.557E-06 0.101E-02 -.555E+00 0.974E+00 -.280E+03 0.311E+00 -.157E+01 0.279E+03 0.258E+00 0.613E+00 0.110E+01 -.129E-03 0.246E-04 -.112E-02 -.555E+00 0.974E+00 -.280E+03 0.311E+00 -.157E+01 0.279E+03 0.258E+00 0.613E+00 0.110E+01 -.129E-03 0.246E-04 -.112E-02 -.891E+01 -.648E+01 -.290E+03 0.761E+01 0.803E+01 0.285E+03 0.128E+01 -.153E+01 0.594E+01 0.712E-03 0.323E-04 -.144E-02 0.506E+01 0.300E+01 0.993E+03 -.624E+01 -.587E+01 -.999E+03 0.121E+01 0.289E+01 0.610E+01 -.105E-04 -.658E-03 0.190E-02 -.891E+01 -.648E+01 -.290E+03 0.761E+01 0.803E+01 0.285E+03 0.128E+01 -.153E+01 0.594E+01 0.712E-03 0.323E-04 -.144E-02 0.506E+01 0.300E+01 0.993E+03 -.624E+01 -.587E+01 -.999E+03 0.121E+01 0.289E+01 0.610E+01 -.105E-04 -.658E-03 0.190E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.358E+02 0.220E+02 0.984E+01 -.194E-02 0.679E-03 -.430E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.389E-02 -.247E-02 0.274E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.358E+02 0.220E+02 0.984E+01 -.194E-02 0.679E-03 -.430E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.189E+02 0.389E-02 -.247E-02 0.274E-02 -.134E+02 -.880E+02 -.863E+03 0.150E+02 0.986E+02 0.893E+03 -.165E+01 -.107E+02 -.304E+02 0.122E-03 -.122E-02 -.192E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.129E+04 -.312E+01 0.421E+02 0.330E+02 0.353E-02 0.260E-02 0.508E-02 -.134E+02 -.880E+02 -.863E+03 0.150E+02 0.986E+02 0.893E+03 -.165E+01 -.107E+02 -.304E+02 0.122E-03 -.122E-02 -.192E-02 -.151E+02 0.234E+03 0.125E+04 0.182E+02 -.276E+03 -.129E+04 -.312E+01 0.421E+02 0.330E+02 0.353E-02 0.260E-02 0.508E-02 0.488E+01 -.205E+03 0.307E+02 -.670E+01 0.246E+03 -.612E+02 0.184E+01 -.411E+02 0.305E+02 0.111E-02 0.182E-03 0.152E-02 0.612E+02 0.987E+02 0.480E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.294E+02 0.255E-02 0.176E-02 -.505E-03 0.488E+01 -.205E+03 0.307E+02 -.670E+01 0.246E+03 -.612E+02 0.184E+01 -.411E+02 0.305E+02 0.111E-02 0.182E-03 0.152E-02 0.612E+02 0.987E+02 0.480E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.294E+02 0.255E-02 0.176E-02 -.505E-03 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.838E+01 -.128E-02 0.453E-03 -.282E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.723E+01 0.434E-03 -.662E-03 0.295E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.224E+03 0.343E+02 0.265E+02 0.838E+01 -.128E-02 0.453E-03 -.282E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.723E+01 0.434E-03 -.662E-03 0.295E-02 -.757E+01 -.164E+02 0.198E+03 -.663E+01 0.104E+02 -.233E+03 0.142E+02 0.593E+01 0.353E+02 0.843E-03 0.723E-03 0.216E-02 0.175E+02 0.300E+02 0.598E+03 -.855E+01 -.414E+02 -.571E+03 -.901E+01 0.113E+02 -.264E+02 0.303E-02 -.186E-02 0.200E-02 -.757E+01 -.164E+02 0.198E+03 -.663E+01 0.104E+02 -.233E+03 0.142E+02 0.593E+01 0.353E+02 0.843E-03 0.723E-03 0.216E-02 0.175E+02 0.300E+02 0.598E+03 -.855E+01 -.414E+02 -.571E+03 -.901E+01 0.113E+02 -.264E+02 0.303E-02 -.186E-02 0.200E-02 -.354E+02 0.400E+02 0.937E+02 0.710E+02 -.504E+02 -.738E+02 -.356E+02 0.103E+02 -.198E+02 0.484E-02 -.320E-02 0.339E-02 0.454E+02 -.551E+02 0.736E+03 -.685E+02 0.627E+02 -.725E+03 0.232E+02 -.763E+01 -.112E+02 0.123E-02 0.176E-02 0.128E-02 -.354E+02 0.400E+02 0.937E+02 0.710E+02 -.504E+02 -.738E+02 -.356E+02 0.103E+02 -.198E+02 0.484E-02 -.320E-02 0.339E-02 0.454E+02 -.551E+02 0.736E+03 -.685E+02 0.627E+02 -.725E+03 0.232E+02 -.763E+01 -.112E+02 0.123E-02 0.176E-02 0.128E-02 0.545E+02 -.288E+02 0.173E+03 -.754E+02 0.385E+02 -.142E+03 0.209E+02 -.970E+01 -.306E+02 0.157E-02 0.248E-02 0.152E-02 -.574E+02 -.972E+01 0.518E+03 0.436E+02 -.346E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.736E-03 -.248E-03 0.534E-02 0.545E+02 -.288E+02 0.173E+03 -.754E+02 0.385E+02 -.142E+03 0.209E+02 -.970E+01 -.306E+02 0.157E-02 0.248E-02 0.152E-02 -.574E+02 -.972E+01 0.518E+03 0.436E+02 -.346E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.736E-03 -.248E-03 0.534E-02 0.205E+01 -.705E+01 -.759E+03 -.199E+02 0.872E+01 0.787E+03 0.179E+02 -.167E+01 -.281E+02 -.168E-02 -.997E-03 -.391E-02 0.335E+02 0.675E+01 -.109E+04 -.542E+02 0.956E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 -.274E-02 -.272E-02 -.308E-02 0.205E+01 -.705E+01 -.759E+03 -.199E+02 0.872E+01 0.787E+03 0.179E+02 -.167E+01 -.281E+02 -.168E-02 -.997E-03 -.391E-02 0.335E+02 0.675E+01 -.109E+04 -.542E+02 0.956E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 -.274E-02 -.272E-02 -.308E-02 0.269E+01 0.235E+00 -.784E+03 0.141E+02 0.246E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.686E-03 -.110E-02 -.350E-02 -.335E+02 0.975E+01 -.108E+04 0.554E+02 0.787E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.384E-02 0.205E-02 -.355E-02 0.269E+01 0.235E+00 -.784E+03 0.141E+02 0.246E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 -.686E-03 -.110E-02 -.350E-02 -.335E+02 0.975E+01 -.108E+04 0.554E+02 0.787E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.384E-02 0.205E-02 -.355E-02 -.332E+02 -.292E+02 -.110E+04 0.605E+02 0.319E+02 0.107E+04 -.272E+02 -.276E+01 0.322E+02 -.802E-02 0.794E-02 -.482E-02 0.551E+01 -.815E+01 -.395E+03 -.422E+01 0.236E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 -.307E-02 0.164E-02 -.296E-02 -.332E+02 -.292E+02 -.110E+04 0.605E+02 0.319E+02 0.107E+04 -.272E+02 -.276E+01 0.322E+02 -.802E-02 0.794E-02 -.482E-02 0.551E+01 -.815E+01 -.395E+03 -.422E+01 0.236E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 -.307E-02 0.164E-02 -.296E-02 0.107E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.507E+01 -.620E-04 0.166E-03 0.278E-03 0.176E+01 0.122E+02 0.173E+03 -.363E-01 -.151E+02 -.177E+03 -.174E+01 0.286E+01 0.444E+01 0.675E-04 -.133E-04 0.520E-03 0.107E+02 -.531E+02 -.243E+02 -.125E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.507E+01 -.620E-04 0.166E-03 0.278E-03 0.176E+01 0.122E+02 0.173E+03 -.363E-01 -.151E+02 -.177E+03 -.174E+01 0.286E+01 0.444E+01 0.675E-04 -.133E-04 0.520E-03 -.492E+02 0.306E+02 -.510E+01 0.553E+02 -.350E+02 0.848E+01 -.611E+01 0.441E+01 -.336E+01 0.521E-04 -.858E-04 0.267E-03 0.412E+02 -.238E+02 0.136E+03 -.466E+02 0.288E+02 -.139E+03 0.539E+01 -.507E+01 0.225E+01 -.762E-04 0.886E-04 0.299E-03 -.492E+02 0.306E+02 -.510E+01 0.553E+02 -.350E+02 0.848E+01 -.611E+01 0.441E+01 -.336E+01 0.521E-04 -.858E-04 0.267E-03 0.412E+02 -.238E+02 0.136E+03 -.466E+02 0.288E+02 -.139E+03 0.539E+01 -.507E+01 0.225E+01 -.762E-04 0.886E-04 0.299E-03 0.563E+02 0.503E+02 0.585E+02 -.623E+02 -.552E+02 -.615E+02 0.598E+01 0.494E+01 0.300E+01 0.375E-03 -.870E-04 0.536E-03 -.351E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.329E+00 -.281E-05 0.502E-04 0.304E-03 0.563E+02 0.503E+02 0.585E+02 -.623E+02 -.552E+02 -.615E+02 0.598E+01 0.494E+01 0.300E+01 0.375E-03 -.870E-04 0.536E-03 -.351E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.329E+00 -.281E-05 0.502E-04 0.304E-03 0.258E+02 -.590E+02 0.220E+02 -.287E+02 0.664E+02 -.225E+02 0.290E+01 -.740E+01 0.549E+00 0.273E-03 -.142E-03 0.425E-03 -.941E+01 0.229E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.645E+00 0.552E+01 0.470E+01 -.372E-05 -.366E-04 0.321E-03 0.258E+02 -.590E+02 0.220E+02 -.287E+02 0.664E+02 -.225E+02 0.290E+01 -.740E+01 0.549E+00 0.273E-03 -.142E-03 0.425E-03 -.941E+01 0.229E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.645E+00 0.552E+01 0.470E+01 -.372E-05 -.366E-04 0.321E-03 -.686E+02 -.182E+02 0.727E+02 0.759E+02 0.194E+02 -.756E+02 -.730E+01 -.125E+01 0.296E+01 0.164E-04 0.721E-04 0.435E-03 0.571E+00 -.265E+01 0.161E+03 -.390E+01 0.319E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 0.267E-04 -.838E-05 0.646E-03 -.686E+02 -.182E+02 0.727E+02 0.759E+02 0.194E+02 -.756E+02 -.730E+01 -.125E+01 0.296E+01 0.164E-04 0.721E-04 0.435E-03 0.571E+00 -.265E+01 0.161E+03 -.390E+01 0.319E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 0.267E-04 -.838E-05 0.646E-03 0.296E+02 0.266E+02 0.821E+02 -.318E+02 -.304E+02 -.859E+02 0.216E+01 0.383E+01 0.382E+01 -.798E-04 0.128E-03 0.252E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.171E-03 -.904E-04 0.639E-03 0.296E+02 0.266E+02 0.821E+02 -.318E+02 -.304E+02 -.859E+02 0.216E+01 0.383E+01 0.382E+01 -.798E-04 0.128E-03 0.252E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.686E+01 -.395E+01 0.163E+01 -.171E-03 -.904E-04 0.639E-03 0.264E+01 -.209E+02 -.405E+02 -.380E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.570E+01 -.510E-04 -.181E-04 -.309E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.317E+00 0.717E+01 0.253E+01 -.459E-04 0.492E-04 -.339E-03 0.264E+01 -.209E+02 -.405E+02 -.380E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.570E+01 -.510E-04 -.181E-04 -.309E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.317E+00 0.717E+01 0.253E+01 -.459E-04 0.492E-04 -.339E-03 -.495E+02 0.137E+02 -.105E+03 0.558E+02 -.177E+02 0.103E+03 -.624E+01 0.398E+01 0.138E+01 -.645E-04 0.555E-04 -.491E-03 -.509E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.630E+01 -.245E+01 0.310E+01 0.184E-03 -.806E-04 -.558E-03 -.495E+02 0.137E+02 -.105E+03 0.558E+02 -.177E+02 0.103E+03 -.624E+01 0.398E+01 0.138E+01 -.645E-04 0.555E-04 -.491E-03 -.509E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.630E+01 -.245E+01 0.310E+01 0.184E-03 -.806E-04 -.558E-03 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.400E+01 0.151E+01 -.127E-03 -.228E-03 -.447E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 -.627E-05 0.287E-04 -.471E-03 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.400E+01 0.151E+01 -.127E-03 -.228E-03 -.447E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 -.627E-05 0.287E-04 -.471E-03 -.280E+01 -.139E+02 -.478E+02 0.389E+01 0.177E+02 0.425E+02 -.110E+01 -.379E+01 0.523E+01 0.591E-04 0.567E-04 -.566E-03 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.980E-01 0.750E+01 0.209E+01 -.166E-03 -.163E-04 -.589E-03 -.280E+01 -.139E+02 -.478E+02 0.389E+01 0.177E+02 0.425E+02 -.110E+01 -.379E+01 0.523E+01 0.591E-04 0.567E-04 -.566E-03 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.980E-01 0.750E+01 0.209E+01 -.166E-03 -.163E-04 -.589E-03 0.568E+02 -.583E+02 -.208E+03 -.626E+02 0.641E+02 0.209E+03 0.579E+01 -.585E+01 -.186E+01 -.217E-04 -.658E-04 -.576E-03 0.389E+02 0.109E+02 -.333E+01 -.455E+02 -.125E+02 -.773E+00 0.666E+01 0.159E+01 0.406E+01 -.310E-04 0.135E-03 -.180E-03 0.568E+02 -.583E+02 -.208E+03 -.626E+02 0.641E+02 0.209E+03 0.579E+01 -.585E+01 -.186E+01 -.217E-04 -.658E-04 -.576E-03 0.389E+02 0.109E+02 -.333E+01 -.455E+02 -.125E+02 -.773E+00 0.666E+01 0.159E+01 0.406E+01 -.310E-04 0.135E-03 -.180E-03 -.453E+01 0.531E+02 -.247E+03 0.497E+01 -.588E+02 0.253E+03 -.452E+00 0.573E+01 -.620E+01 -.146E-03 -.126E-03 -.408E-04 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 -.353E-05 0.267E-04 -.317E-03 -.453E+01 0.531E+02 -.247E+03 0.497E+01 -.588E+02 0.253E+03 -.452E+00 0.573E+01 -.620E+01 -.146E-03 -.126E-03 -.408E-04 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 -.353E-05 0.267E-04 -.317E-03 ----------------------------------------------------------------------------------------------- 0.829E+00 0.355E+02 0.150E+03 0.369E-12 -.355E-12 -.730E-11 -.825E+00 -.355E+02 -.150E+03 0.202E-02 0.141E-01 0.177E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19851 -0.13475 15.13999 0.029197 -0.006830 -0.009830 3.40673 4.81555 15.13999 0.029197 -0.006830 -0.009830 6.92925 9.13785 21.22229 0.011626 0.009121 -0.001716 3.32402 4.18755 21.22229 0.011626 0.009121 -0.001716 3.23573 8.19360 19.00958 -0.010518 0.006949 0.023732 3.84759 1.50991 12.63214 0.033441 0.015427 -0.010095 6.84096 3.24331 19.00958 -0.010518 0.006949 0.023732 0.24235 6.46020 12.63214 0.033441 0.015427 -0.010095 0.87283 2.45191 18.78922 0.002888 0.013258 -0.003938 6.35483 7.39619 12.30837 0.010610 -0.016387 0.006889 4.47807 7.40221 18.78922 0.002888 0.013258 -0.003938 2.74959 2.44590 12.30837 0.010610 -0.016387 0.006889 3.31379 8.73436 20.48478 0.004389 0.002172 -0.015826 3.93523 0.35142 11.77781 -0.003285 0.012238 0.020996 6.91902 3.78407 20.48478 0.004389 0.002172 -0.015826 0.32999 5.30172 11.77781 -0.003285 0.012238 0.020996 3.11221 9.34617 18.14681 0.013972 0.015840 -0.009070 3.60031 0.99425 14.10337 0.001615 -0.008526 -0.005223 6.71744 4.39588 18.14681 0.013972 0.015840 -0.009070 -0.00492 5.94455 14.10337 0.001615 -0.008526 -0.005223 2.06921 7.28208 18.94318 -0.020085 -0.016624 0.000987 5.14913 2.27890 12.70941 -0.017775 -0.011753 -0.001567 5.67445 2.33178 18.94318 -0.020085 -0.016624 0.000987 1.54390 7.22919 12.70941 -0.017775 -0.011753 -0.001567 1.14110 0.61770 16.57343 0.013687 -0.009051 -0.000597 5.45038 8.78277 14.20975 0.012167 -0.012443 0.029044 4.74634 5.56800 16.57343 0.013687 -0.009051 -0.000597 1.84515 3.83247 14.20975 0.012167 -0.012443 0.029044 1.87008 5.13735 16.64192 -0.018926 -0.036911 -0.004419 4.91578 4.60693 13.88031 0.013553 -0.003250 -0.005342 5.47532 0.18706 16.64192 -0.018926 -0.036911 -0.004419 1.31054 9.55723 13.88031 0.013553 -0.003250 -0.005342 0.54710 7.71841 15.88385 0.008186 -0.012115 -0.015294 6.72329 1.88330 14.65470 0.000146 -0.005353 0.021603 4.15233 2.76812 15.88385 0.008186 -0.012115 -0.015294 3.11805 6.83360 14.65470 0.000146 -0.005353 0.021603 1.25343 0.58545 20.65452 0.005424 -0.012499 0.025917 1.23271 7.87826 21.99181 0.011887 0.011950 -0.009884 4.85866 5.53574 20.65452 0.005424 -0.012499 0.025917 4.83794 2.92796 21.99181 0.011887 0.011950 -0.009884 1.75408 5.50363 20.75883 -0.037920 0.006976 -0.019688 1.82514 2.91877 21.98072 -0.006736 0.017658 0.005237 5.35931 0.55333 20.75883 -0.037920 0.006976 -0.019688 5.43038 7.86906 21.98072 -0.006736 0.017658 0.005237 3.40791 5.13261 23.14691 0.005530 -0.026361 0.008967 3.29348 3.38829 19.38954 0.005905 -0.000370 0.008000 7.01314 0.18231 23.14691 0.005530 -0.026361 0.008967 6.89872 8.33858 19.38954 0.005905 -0.000370 0.008000 0.93592 1.34980 17.18136 -0.001336 0.004860 0.002797 5.78408 8.24534 13.37606 -0.010772 0.016201 -0.010644 4.54115 6.30010 17.18136 -0.001336 0.004860 0.002797 2.17885 3.29504 13.37606 -0.010772 0.016201 -0.010644 1.86133 0.10703 16.99182 -0.003942 0.003041 -0.004923 4.76547 9.43559 13.91151 0.003944 -0.003466 -0.022119 5.46657 5.05733 16.99182 -0.003942 0.003041 -0.004923 1.16024 4.48530 13.91151 0.003944 -0.003466 -0.022119 1.15637 4.57272 16.28725 0.019666 0.017915 0.007848 5.77124 5.12676 13.91902 -0.015373 0.010090 0.008128 4.76161 9.52302 16.28725 0.019666 0.017915 0.007848 2.16600 0.17647 13.91902 -0.015373 0.010090 0.008128 1.49495 6.04697 16.56304 -0.009657 0.016641 -0.000242 5.01859 3.83995 13.24351 -0.009726 0.003275 -0.000453 5.10019 1.09668 16.56304 -0.009657 0.016641 -0.000242 1.41336 8.79024 13.24351 -0.009726 0.003275 -0.000453 1.44972 7.86814 15.51466 -0.020912 -0.001031 0.005947 6.12310 1.99314 13.81074 -0.017060 -0.006438 -0.013845 5.05495 2.91785 15.51466 -0.020912 -0.001031 0.005947 2.51786 6.94343 13.81074 -0.017060 -0.006438 -0.013845 0.19133 7.03299 15.18136 0.020687 0.009337 0.015564 0.34455 2.36361 14.44579 0.021782 0.005527 0.004078 3.79657 2.08270 15.18136 0.020687 0.009337 0.015564 3.94978 7.31390 14.44579 0.021782 0.005527 0.004078 1.09868 1.17641 19.85550 -0.006022 0.021535 -0.012381 1.19947 6.94507 21.64882 -0.003414 -0.004027 0.002371 4.70392 6.12671 19.85550 -0.006022 0.021535 -0.012381 4.80471 1.99478 21.64882 -0.003414 -0.004027 0.002371 2.07545 0.05866 20.45938 0.010485 -0.011861 -0.003039 2.07675 8.19804 21.56228 -0.028772 -0.009275 0.004990 5.68068 5.00896 20.45938 0.010485 -0.011861 -0.003039 5.68199 3.24775 21.56228 -0.028772 -0.009275 0.004990 0.94351 4.95890 20.54346 0.005446 0.009239 0.000069 0.97680 3.21701 21.55534 0.007784 -0.007535 0.001911 4.54874 0.00861 20.54346 0.005446 0.009239 0.000069 4.58204 8.16730 21.55534 0.007784 -0.007535 0.001911 1.91762 6.09901 19.94496 0.003746 -0.004929 0.006465 1.83365 1.96867 21.70080 -0.007727 -0.021979 -0.008267 5.52285 1.14872 19.94496 0.003746 -0.004929 0.006465 5.43889 6.91897 21.70080 -0.007727 -0.021979 -0.008267 2.73098 5.79013 23.38237 -0.012670 0.019265 -0.016078 2.47335 3.18320 18.88285 -0.007557 -0.004752 -0.004605 6.33622 0.83983 23.38237 -0.012670 0.019265 -0.016078 6.07858 8.13349 18.88285 -0.007557 -0.004752 -0.004605 -0.16888 -0.46456 23.87280 -0.010559 0.007170 0.004112 0.47545 7.99508 18.90258 0.002983 -0.001921 -0.006568 3.43635 4.48573 23.87280 -0.010559 0.007170 0.004112 4.08068 3.04479 18.90258 0.002983 -0.001921 -0.006568 ----------------------------------------------------------------------------------- total drift: 0.006299 -0.005332 -0.001414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7928928444 eV energy without entropy= -504.7928928442 energy(sigma->0) = -504.79289284 d Force = 0.4319054E-03[ 0.271E-03, 0.593E-03] d Energy = 0.4796914E-03-0.478E-04 d Force =-0.1057242E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1057242E+02 0.210E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4448701E-02 (-0.1692555E+00) number of electron 320.0000001 magnetization augmentation part 24.2929541 magnetization free energy = -0.499466858443E+03 energy without entropy= -0.499466858443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3288454E-02 (-0.3700847E-02) number of electron 320.0000001 magnetization augmentation part 24.2913403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 0.9041 free energy = -0.499470146897E+03 energy without entropy= -0.499470146897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2200771E-03 (-0.8516126E-04) number of electron 320.0000001 magnetization augmentation part 24.2924121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 0.9343 1.8082 free energy = -0.499469926820E+03 energy without entropy= -0.499469926820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3017264E-04 (-0.6231074E-04) number of electron 320.0000001 magnetization augmentation part 24.2926932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 2.2201 0.9229 0.9229 free energy = -0.499469896647E+03 energy without entropy= -0.499469896647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1403016E-05 (-0.1158836E-04) number of electron 320.0000001 magnetization augmentation part 24.2926188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.4251 0.8790 1.0276 1.0276 free energy = -0.499469895244E+03 energy without entropy= -0.499469895244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3024048E-05 (-0.1521625E-05) number of electron 320.0000001 magnetization augmentation part 24.2926188 magnetization free energy = -0.499469898268E+03 energy without entropy= -0.499469898268E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6450 2 -41.6450 3 -44.6156 4 -44.6156 5-100.0903 6 -96.0353 7-100.0903 8 -96.0353 9 -79.8624 10 -75.7012 11 -79.8624 12 -75.7012 13 -80.1798 14 -75.3114 15 -80.1798 16 -75.3114 17 -79.4264 18 -76.1887 19 -79.4264 20 -76.1887 21 -79.7780 22 -75.9257 23 -79.7780 24 -75.9257 25 -78.5541 26 -77.1031 27 -78.5541 28 -77.1031 29 -78.4683 30 -76.6427 31 -78.4683 32 -76.6427 33 -77.5636 34 -77.3072 35 -77.5636 36 -77.3072 37 -80.7627 38 -80.7410 39 -80.7627 40 -80.7410 41 -80.7110 42 -80.5786 43 -80.7110 44 -80.5786 45 -81.6500 46 -79.9081 47 -81.6500 48 -79.9081 49 -42.4945 50 -39.3797 51 -42.4945 52 -39.3797 53 -42.3245 54 -40.5582 55 -42.3245 56 -40.5582 57 -42.2986 58 -39.8408 59 -42.2986 60 -39.8408 61 -41.9614 62 -39.7559 63 -41.9614 64 -39.7559 65 -41.3793 66 -39.7051 67 -41.3793 68 -39.7051 69 -40.0411 70 -41.0348 71 -40.0411 72 -41.0348 73 -43.7774 74 -44.1831 75 -43.7774 76 -44.1831 77 -44.1498 78 -44.1143 79 -44.1498 80 -44.1143 81 -44.0393 82 -44.0818 83 -44.0393 84 -44.0818 85 -43.4499 86 -44.0709 87 -43.4499 88 -44.0709 89 -45.5102 90 -43.3071 91 -45.5102 92 -43.3071 93 -45.4681 94 -43.2545 95 -45.4681 96 -43.2545 E-fermi : -1.7124 XC(G=0): -4.2466 alpha+bet : -3.1374 Fermi energy: -1.7123652638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5427 2.00000 2 -28.5248 2.00000 3 -26.3547 2.00000 4 -26.3452 2.00000 5 -25.7271 2.00000 6 -25.6289 2.00000 7 -25.5339 2.00000 8 -25.4512 2.00000 9 -25.4262 2.00000 10 -25.1955 2.00000 11 -25.0776 2.00000 12 -25.0294 2.00000 13 -24.6327 2.00000 14 -24.6274 2.00000 15 -24.4499 2.00000 16 -24.4277 2.00000 17 -24.4093 2.00000 18 -24.3894 2.00000 19 -24.3431 2.00000 20 -24.3278 2.00000 21 -24.1436 2.00000 22 -24.0426 2.00000 23 -23.3245 2.00000 24 -23.2989 2.00000 25 -23.1826 2.00000 26 -23.1789 2.00000 27 -22.1859 2.00000 28 -22.1854 2.00000 29 -21.8433 2.00000 30 -21.8361 2.00000 31 -21.6412 2.00000 32 -21.5579 2.00000 33 -21.3036 2.00000 34 -21.1943 2.00000 35 -20.3900 2.00000 36 -20.3310 2.00000 37 -20.2764 2.00000 38 -20.2522 2.00000 39 -20.1289 2.00000 40 -20.0452 2.00000 41 -14.8449 2.00000 42 -14.4537 2.00000 43 -14.2090 2.00000 44 -14.1848 2.00000 45 -13.8654 2.00000 46 -13.7389 2.00000 47 -13.4806 2.00000 48 -13.1466 2.00000 49 -12.9604 2.00000 50 -12.8517 2.00000 51 -12.8434 2.00000 52 -12.8262 2.00000 53 -12.6109 2.00000 54 -12.5774 2.00000 55 -12.0649 2.00000 56 -11.8621 2.00000 57 -11.7856 2.00000 58 -11.6464 2.00000 59 -11.5910 2.00000 60 -11.3356 2.00000 61 -11.3068 2.00000 62 -11.2315 2.00000 63 -11.0513 2.00000 64 -10.8914 2.00000 65 -10.8267 2.00000 66 -10.7246 2.00000 67 -10.7186 2.00000 68 -10.7005 2.00000 69 -10.5938 2.00000 70 -10.4858 2.00000 71 -10.4112 2.00000 72 -10.2499 2.00000 73 -10.1781 2.00000 74 -10.0646 2.00000 75 -10.0408 2.00000 76 -10.0250 2.00000 77 -9.9878 2.00000 78 -9.7893 2.00000 79 -9.7645 2.00000 80 -9.7563 2.00000 81 -9.7452 2.00000 82 -9.6194 2.00000 83 -9.6142 2.00000 84 -9.4827 2.00000 85 -9.1761 2.00000 86 -8.8899 2.00000 87 -8.7314 2.00000 88 -8.6916 2.00000 89 -8.5161 2.00000 90 -8.4894 2.00000 91 -8.4885 2.00000 92 -8.3642 2.00000 93 -8.3627 2.00000 94 -8.3222 2.00000 95 -8.2211 2.00000 96 -8.1771 2.00000 97 -8.1022 2.00000 98 -8.0957 2.00000 99 -7.9888 2.00000 100 -7.9747 2.00000 101 -7.9159 2.00000 102 -7.9101 2.00000 103 -7.9045 2.00000 104 -7.8484 2.00000 105 -7.8268 2.00000 106 -7.8249 2.00000 107 -7.7584 2.00000 108 -7.7495 2.00000 109 -7.7315 2.00000 110 -7.5347 2.00000 111 -7.5294 2.00000 112 -7.4961 2.00000 113 -7.4671 2.00000 114 -7.3224 2.00000 115 -7.1517 2.00000 116 -6.9491 2.00000 117 -6.8068 2.00000 118 -6.7856 2.00000 119 -6.7725 2.00000 120 -6.7304 2.00000 121 -6.7177 2.00000 122 -6.6854 2.00000 123 -6.5011 2.00000 124 -6.4987 2.00000 125 -6.3461 2.00000 126 -6.3314 2.00000 127 -6.2438 2.00000 128 -6.2409 2.00000 129 -6.1929 2.00000 130 -6.0597 2.00000 131 -6.0520 2.00000 132 -5.9917 2.00000 133 -5.3909 2.00000 134 -5.3455 2.00000 135 -5.3337 2.00000 136 -5.2317 2.00000 137 -5.0590 2.00000 138 -4.9978 2.00000 139 -4.8652 2.00000 140 -4.7719 2.00000 141 -4.5241 2.00000 142 -4.4942 2.00000 143 -4.4425 2.00000 144 -4.2907 2.00000 145 -4.2744 2.00000 146 -4.1709 2.00000 147 -3.9340 2.00000 148 -3.9087 2.00000 149 -3.8104 2.00000 150 -3.8065 2.00000 151 -3.7016 2.00000 152 -3.6908 2.00000 153 -3.5568 2.00000 154 -3.4293 2.00000 155 -2.4674 2.00000 156 -2.4061 2.00000 157 -2.2627 2.00000 158 -2.1581 2.00000 159 -1.9506 2.00000 160 -1.9253 2.00000 161 -1.5015 0.00000 162 -0.2753 0.00000 163 -0.0007 0.00000 164 0.3689 0.00000 165 1.0228 0.00000 166 1.2522 0.00000 167 1.5231 0.00000 168 1.8457 0.00000 169 1.9637 0.00000 170 1.9840 0.00000 171 1.9867 0.00000 172 2.2445 0.00000 173 2.4543 0.00000 174 2.4923 0.00000 175 2.6763 0.00000 176 2.7638 0.00000 177 2.8727 0.00000 178 2.9345 0.00000 179 2.9919 0.00000 180 3.0077 0.00000 181 3.0198 0.00000 182 3.1619 0.00000 183 3.2071 0.00000 184 3.2891 0.00000 185 3.3977 0.00000 186 3.4577 0.00000 187 3.5345 0.00000 188 3.7195 0.00000 189 3.7520 0.00000 190 3.8008 0.00000 191 3.8043 0.00000 192 3.9422 0.00000 193 4.1093 0.00000 194 4.1179 0.00000 195 4.1483 0.00000 196 4.2058 0.00000 197 4.2667 0.00000 198 4.4474 0.00000 199 4.4890 0.00000 200 4.6012 0.00000 201 4.7127 0.00000 202 4.9666 0.00000 203 4.9832 0.00000 204 5.0387 0.00000 205 5.1540 0.00000 206 5.2302 0.00000 207 5.2532 0.00000 208 5.2883 0.00000 209 5.3180 0.00000 210 5.3542 0.00000 211 5.4585 0.00000 212 5.5075 0.00000 213 5.5398 0.00000 214 5.5735 0.00000 215 5.6334 0.00000 216 5.6460 0.00000 217 5.7416 0.00000 218 5.7837 0.00000 219 5.8072 0.00000 220 5.8573 0.00000 221 5.8860 0.00000 222 5.9585 0.00000 223 5.9620 0.00000 224 6.0630 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5361 2.00000 2 -28.5271 2.00000 3 -26.3519 2.00000 4 -26.3471 2.00000 5 -25.7081 2.00000 6 -25.6613 2.00000 7 -25.5096 2.00000 8 -25.4701 2.00000 9 -25.3794 2.00000 10 -25.2649 2.00000 11 -25.0700 2.00000 12 -25.0471 2.00000 13 -24.6890 2.00000 14 -24.6774 2.00000 15 -24.4532 2.00000 16 -24.4434 2.00000 17 -24.4390 2.00000 18 -24.4324 2.00000 19 -24.2274 2.00000 20 -24.1998 2.00000 21 -24.1228 2.00000 22 -24.0496 2.00000 23 -23.3196 2.00000 24 -23.3067 2.00000 25 -23.1813 2.00000 26 -23.1796 2.00000 27 -22.1827 2.00000 28 -22.1821 2.00000 29 -21.8720 2.00000 30 -21.8714 2.00000 31 -21.5957 2.00000 32 -21.5540 2.00000 33 -21.2684 2.00000 34 -21.2166 2.00000 35 -20.3702 2.00000 36 -20.3372 2.00000 37 -20.2858 2.00000 38 -20.2764 2.00000 39 -20.1003 2.00000 40 -20.0592 2.00000 41 -14.8183 2.00000 42 -14.6437 2.00000 43 -14.2032 2.00000 44 -14.1906 2.00000 45 -13.8697 2.00000 46 -13.7915 2.00000 47 -13.3386 2.00000 48 -13.2739 2.00000 49 -13.0949 2.00000 50 -13.0402 2.00000 51 -12.7864 2.00000 52 -12.7632 2.00000 53 -12.5783 2.00000 54 -12.5151 2.00000 55 -11.9823 2.00000 56 -11.9353 2.00000 57 -11.6090 2.00000 58 -11.5305 2.00000 59 -11.5008 2.00000 60 -11.2900 2.00000 61 -11.2605 2.00000 62 -11.2447 2.00000 63 -10.9969 2.00000 64 -10.8989 2.00000 65 -10.8270 2.00000 66 -10.7820 2.00000 67 -10.7532 2.00000 68 -10.6503 2.00000 69 -10.5785 2.00000 70 -10.4933 2.00000 71 -10.3014 2.00000 72 -10.2297 2.00000 73 -10.1131 2.00000 74 -10.0850 2.00000 75 -10.0461 2.00000 76 -10.0083 2.00000 77 -9.9794 2.00000 78 -9.9788 2.00000 79 -9.7833 2.00000 80 -9.7665 2.00000 81 -9.6992 2.00000 82 -9.5944 2.00000 83 -9.5560 2.00000 84 -9.4527 2.00000 85 -9.1309 2.00000 86 -8.8912 2.00000 87 -8.8187 2.00000 88 -8.7158 2.00000 89 -8.5815 2.00000 90 -8.5549 2.00000 91 -8.3945 2.00000 92 -8.3653 2.00000 93 -8.3274 2.00000 94 -8.2934 2.00000 95 -8.2174 2.00000 96 -8.1420 2.00000 97 -8.1098 2.00000 98 -8.1030 2.00000 99 -8.0677 2.00000 100 -8.0392 2.00000 101 -8.0199 2.00000 102 -7.9797 2.00000 103 -7.9428 2.00000 104 -7.8392 2.00000 105 -7.8222 2.00000 106 -7.7700 2.00000 107 -7.7529 2.00000 108 -7.7085 2.00000 109 -7.6614 2.00000 110 -7.5481 2.00000 111 -7.5125 2.00000 112 -7.5091 2.00000 113 -7.4701 2.00000 114 -7.4629 2.00000 115 -7.0832 2.00000 116 -7.0373 2.00000 117 -6.8338 2.00000 118 -6.8235 2.00000 119 -6.7415 2.00000 120 -6.7234 2.00000 121 -6.6970 2.00000 122 -6.6512 2.00000 123 -6.4304 2.00000 124 -6.4164 2.00000 125 -6.3531 2.00000 126 -6.3415 2.00000 127 -6.2930 2.00000 128 -6.2152 2.00000 129 -6.1909 2.00000 130 -6.1694 2.00000 131 -6.1037 2.00000 132 -6.0796 2.00000 133 -5.4095 2.00000 134 -5.3789 2.00000 135 -5.3204 2.00000 136 -5.2399 2.00000 137 -5.0332 2.00000 138 -4.9977 2.00000 139 -4.8471 2.00000 140 -4.8072 2.00000 141 -4.5150 2.00000 142 -4.5111 2.00000 143 -4.3811 2.00000 144 -4.3184 2.00000 145 -4.2803 2.00000 146 -4.2447 2.00000 147 -3.9463 2.00000 148 -3.9401 2.00000 149 -3.7937 2.00000 150 -3.7751 2.00000 151 -3.7081 2.00000 152 -3.7049 2.00000 153 -3.5157 2.00000 154 -3.4517 2.00000 155 -2.4386 2.00000 156 -2.4094 2.00000 157 -2.2332 2.00000 158 -2.1815 2.00000 159 -1.9512 2.00000 160 -1.9392 2.00000 161 -1.1527 0.00000 162 -0.4384 0.00000 163 0.3424 0.00000 164 0.4695 0.00000 165 0.7385 0.00000 166 1.1902 0.00000 167 1.4907 0.00000 168 1.6470 0.00000 169 1.8168 0.00000 170 1.8526 0.00000 171 2.1867 0.00000 172 2.3372 0.00000 173 2.4688 0.00000 174 2.4804 0.00000 175 2.5872 0.00000 176 2.7279 0.00000 177 2.7826 0.00000 178 2.9089 0.00000 179 3.0779 0.00000 180 3.0818 0.00000 181 3.1241 0.00000 182 3.1628 0.00000 183 3.3002 0.00000 184 3.3736 0.00000 185 3.3862 0.00000 186 3.4709 0.00000 187 3.5221 0.00000 188 3.6654 0.00000 189 3.7856 0.00000 190 3.8186 0.00000 191 3.8959 0.00000 192 4.0316 0.00000 193 4.1951 0.00000 194 4.2261 0.00000 195 4.2924 0.00000 196 4.3662 0.00000 197 4.4231 0.00000 198 4.5117 0.00000 199 4.6035 0.00000 200 4.6338 0.00000 201 4.7970 0.00000 202 4.8026 0.00000 203 4.8672 0.00000 204 4.9880 0.00000 205 5.0260 0.00000 206 5.1007 0.00000 207 5.1170 0.00000 208 5.2160 0.00000 209 5.2767 0.00000 210 5.3972 0.00000 211 5.4157 0.00000 212 5.4674 0.00000 213 5.5349 0.00000 214 5.5631 0.00000 215 5.6331 0.00000 216 5.6355 0.00000 217 5.7423 0.00000 218 5.7859 0.00000 219 5.7993 0.00000 220 5.8320 0.00000 221 5.9010 0.00000 222 5.9268 0.00000 223 6.0203 0.00000 224 6.0256 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5338 2.00000 2 -28.5338 2.00000 3 -26.3498 2.00000 4 -26.3498 2.00000 5 -25.6727 2.00000 6 -25.6727 2.00000 7 -25.5498 2.00000 8 -25.5498 2.00000 9 -25.2285 2.00000 10 -25.2285 2.00000 11 -25.0891 2.00000 12 -25.0891 2.00000 13 -24.6287 2.00000 14 -24.6287 2.00000 15 -24.4389 2.00000 16 -24.4389 2.00000 17 -24.3990 2.00000 18 -24.3990 2.00000 19 -24.3357 2.00000 20 -24.3357 2.00000 21 -24.0890 2.00000 22 -24.0890 2.00000 23 -23.3122 2.00000 24 -23.3122 2.00000 25 -23.1808 2.00000 26 -23.1808 2.00000 27 -22.1857 2.00000 28 -22.1857 2.00000 29 -21.8410 2.00000 30 -21.8410 2.00000 31 -21.5976 2.00000 32 -21.5976 2.00000 33 -21.2530 2.00000 34 -21.2530 2.00000 35 -20.3565 2.00000 36 -20.3565 2.00000 37 -20.2641 2.00000 38 -20.2641 2.00000 39 -20.0875 2.00000 40 -20.0875 2.00000 41 -14.7006 2.00000 42 -14.7006 2.00000 43 -14.1968 2.00000 44 -14.1968 2.00000 45 -13.6296 2.00000 46 -13.6296 2.00000 47 -13.4512 2.00000 48 -13.4512 2.00000 49 -12.9118 2.00000 50 -12.9118 2.00000 51 -12.8258 2.00000 52 -12.8258 2.00000 53 -12.6365 2.00000 54 -12.6365 2.00000 55 -11.9183 2.00000 56 -11.9183 2.00000 57 -11.6557 2.00000 58 -11.6557 2.00000 59 -11.4941 2.00000 60 -11.4941 2.00000 61 -11.2925 2.00000 62 -11.2925 2.00000 63 -10.9410 2.00000 64 -10.9410 2.00000 65 -10.7908 2.00000 66 -10.7908 2.00000 67 -10.7577 2.00000 68 -10.7577 2.00000 69 -10.5756 2.00000 70 -10.5756 2.00000 71 -10.3070 2.00000 72 -10.3070 2.00000 73 -10.0974 2.00000 74 -10.0974 2.00000 75 -10.0335 2.00000 76 -10.0335 2.00000 77 -9.8423 2.00000 78 -9.8423 2.00000 79 -9.7399 2.00000 80 -9.7399 2.00000 81 -9.7165 2.00000 82 -9.7165 2.00000 83 -9.5719 2.00000 84 -9.5719 2.00000 85 -8.9976 2.00000 86 -8.9976 2.00000 87 -8.7104 2.00000 88 -8.7104 2.00000 89 -8.5151 2.00000 90 -8.5151 2.00000 91 -8.4574 2.00000 92 -8.4574 2.00000 93 -8.3314 2.00000 94 -8.3314 2.00000 95 -8.1647 2.00000 96 -8.1647 2.00000 97 -8.1053 2.00000 98 -8.1053 2.00000 99 -8.0249 2.00000 100 -8.0249 2.00000 101 -7.9657 2.00000 102 -7.9657 2.00000 103 -7.8559 2.00000 104 -7.8559 2.00000 105 -7.7679 2.00000 106 -7.7679 2.00000 107 -7.7371 2.00000 108 -7.7371 2.00000 109 -7.5763 2.00000 110 -7.5763 2.00000 111 -7.4957 2.00000 112 -7.4957 2.00000 113 -7.4655 2.00000 114 -7.4655 2.00000 115 -7.0985 2.00000 116 -7.0985 2.00000 117 -6.8811 2.00000 118 -6.8811 2.00000 119 -6.7168 2.00000 120 -6.7168 2.00000 121 -6.6851 2.00000 122 -6.6851 2.00000 123 -6.4528 2.00000 124 -6.4528 2.00000 125 -6.3201 2.00000 126 -6.3201 2.00000 127 -6.2203 2.00000 128 -6.2203 2.00000 129 -6.1601 2.00000 130 -6.1601 2.00000 131 -6.0284 2.00000 132 -6.0284 2.00000 133 -5.3413 2.00000 134 -5.3413 2.00000 135 -5.2811 2.00000 136 -5.2811 2.00000 137 -5.0412 2.00000 138 -5.0412 2.00000 139 -4.8113 2.00000 140 -4.8113 2.00000 141 -4.4978 2.00000 142 -4.4978 2.00000 143 -4.3433 2.00000 144 -4.3433 2.00000 145 -4.2711 2.00000 146 -4.2711 2.00000 147 -3.9350 2.00000 148 -3.9350 2.00000 149 -3.7782 2.00000 150 -3.7782 2.00000 151 -3.7254 2.00000 152 -3.7254 2.00000 153 -3.4867 2.00000 154 -3.4867 2.00000 155 -2.4285 2.00000 156 -2.4285 2.00000 157 -2.2103 2.00000 158 -2.2103 2.00000 159 -1.9433 2.00000 160 -1.9433 2.00000 161 -1.0755 0.00000 162 -1.0755 0.00000 163 0.4058 0.00000 164 0.4058 0.00000 165 1.2362 0.00000 166 1.2362 0.00000 167 1.5775 0.00000 168 1.5775 0.00000 169 1.9125 0.00000 170 1.9125 0.00000 171 2.1652 0.00000 172 2.1652 0.00000 173 2.4834 0.00000 174 2.4834 0.00000 175 2.6439 0.00000 176 2.6439 0.00000 177 2.8991 0.00000 178 2.8991 0.00000 179 3.0026 0.00000 180 3.0026 0.00000 181 3.1037 0.00000 182 3.1037 0.00000 183 3.2240 0.00000 184 3.2240 0.00000 185 3.4384 0.00000 186 3.4384 0.00000 187 3.5870 0.00000 188 3.5870 0.00000 189 3.7128 0.00000 190 3.7128 0.00000 191 3.9213 0.00000 192 3.9213 0.00000 193 4.2744 0.00000 194 4.2744 0.00000 195 4.3768 0.00000 196 4.3768 0.00000 197 4.4885 0.00000 198 4.4885 0.00000 199 4.6122 0.00000 200 4.6122 0.00000 201 4.7814 0.00000 202 4.7814 0.00000 203 4.9300 0.00000 204 4.9300 0.00000 205 4.9899 0.00000 206 4.9899 0.00000 207 5.2011 0.00000 208 5.2011 0.00000 209 5.2289 0.00000 210 5.2289 0.00000 211 5.4471 0.00000 212 5.4471 0.00000 213 5.5198 0.00000 214 5.5198 0.00000 215 5.6114 0.00000 216 5.6114 0.00000 217 5.7097 0.00000 218 5.7097 0.00000 219 5.8347 0.00000 220 5.8347 0.00000 221 5.9135 0.00000 222 5.9135 0.00000 223 5.9733 0.00000 224 5.9733 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5318 2.00000 2 -28.5314 2.00000 3 -26.3505 2.00000 4 -26.3483 2.00000 5 -25.6670 2.00000 6 -25.6505 2.00000 7 -25.5761 2.00000 8 -25.5655 2.00000 9 -25.2210 2.00000 10 -25.2115 2.00000 11 -25.1093 2.00000 12 -25.1037 2.00000 13 -24.6946 2.00000 14 -24.6909 2.00000 15 -24.4506 2.00000 16 -24.4392 2.00000 17 -24.4372 2.00000 18 -24.4358 2.00000 19 -24.2147 2.00000 20 -24.2147 2.00000 21 -24.0834 2.00000 22 -24.0789 2.00000 23 -23.3200 2.00000 24 -23.3057 2.00000 25 -23.1821 2.00000 26 -23.1797 2.00000 27 -22.1842 2.00000 28 -22.1808 2.00000 29 -21.8803 2.00000 30 -21.8683 2.00000 31 -21.5849 2.00000 32 -21.5522 2.00000 33 -21.2735 2.00000 34 -21.2188 2.00000 35 -20.3726 2.00000 36 -20.3361 2.00000 37 -20.2830 2.00000 38 -20.2770 2.00000 39 -20.1096 2.00000 40 -20.0507 2.00000 41 -14.7697 2.00000 42 -14.7275 2.00000 43 -14.2052 2.00000 44 -14.1883 2.00000 45 -13.7420 2.00000 46 -13.7321 2.00000 47 -13.4240 2.00000 48 -13.3670 2.00000 49 -13.0992 2.00000 50 -13.0539 2.00000 51 -12.8182 2.00000 52 -12.7527 2.00000 53 -12.5537 2.00000 54 -12.5518 2.00000 55 -11.8697 2.00000 56 -11.7848 2.00000 57 -11.6936 2.00000 58 -11.6628 2.00000 59 -11.4565 2.00000 60 -11.3272 2.00000 61 -11.3100 2.00000 62 -11.1522 2.00000 63 -10.9906 2.00000 64 -10.9057 2.00000 65 -10.8206 2.00000 66 -10.8203 2.00000 67 -10.7702 2.00000 68 -10.6698 2.00000 69 -10.6101 2.00000 70 -10.4482 2.00000 71 -10.2541 2.00000 72 -10.2281 2.00000 73 -10.0934 2.00000 74 -10.0869 2.00000 75 -10.0435 2.00000 76 -10.0037 2.00000 77 -9.9875 2.00000 78 -9.9511 2.00000 79 -9.7507 2.00000 80 -9.6955 2.00000 81 -9.6934 2.00000 82 -9.6927 2.00000 83 -9.5371 2.00000 84 -9.5288 2.00000 85 -9.0835 2.00000 86 -9.0254 2.00000 87 -8.7585 2.00000 88 -8.7497 2.00000 89 -8.6262 2.00000 90 -8.5627 2.00000 91 -8.3974 2.00000 92 -8.3693 2.00000 93 -8.2979 2.00000 94 -8.2943 2.00000 95 -8.1821 2.00000 96 -8.1793 2.00000 97 -8.1132 2.00000 98 -8.1113 2.00000 99 -8.0687 2.00000 100 -8.0600 2.00000 101 -7.9975 2.00000 102 -7.9815 2.00000 103 -7.8887 2.00000 104 -7.8601 2.00000 105 -7.7817 2.00000 106 -7.7629 2.00000 107 -7.6760 2.00000 108 -7.6647 2.00000 109 -7.5938 2.00000 110 -7.5750 2.00000 111 -7.5655 2.00000 112 -7.4837 2.00000 113 -7.4685 2.00000 114 -7.4220 2.00000 115 -7.1863 2.00000 116 -7.0376 2.00000 117 -6.9902 2.00000 118 -6.7712 2.00000 119 -6.7442 2.00000 120 -6.7275 2.00000 121 -6.6823 2.00000 122 -6.6496 2.00000 123 -6.4756 2.00000 124 -6.3927 2.00000 125 -6.3636 2.00000 126 -6.2894 2.00000 127 -6.2735 2.00000 128 -6.2325 2.00000 129 -6.1919 2.00000 130 -6.1800 2.00000 131 -6.0916 2.00000 132 -6.0830 2.00000 133 -5.4403 2.00000 134 -5.3509 2.00000 135 -5.3082 2.00000 136 -5.2167 2.00000 137 -5.0360 2.00000 138 -4.9794 2.00000 139 -4.8579 2.00000 140 -4.8388 2.00000 141 -4.5466 2.00000 142 -4.4392 2.00000 143 -4.4058 2.00000 144 -4.3375 2.00000 145 -4.2628 2.00000 146 -4.2454 2.00000 147 -3.9485 2.00000 148 -3.9313 2.00000 149 -3.8298 2.00000 150 -3.7521 2.00000 151 -3.7197 2.00000 152 -3.7127 2.00000 153 -3.4991 2.00000 154 -3.4497 2.00000 155 -2.4494 2.00000 156 -2.4088 2.00000 157 -2.2410 2.00000 158 -2.1671 2.00000 159 -1.9522 2.00000 160 -1.9342 2.00000 161 -0.8772 0.00000 162 -0.7425 0.00000 163 0.2275 0.00000 164 0.3137 0.00000 165 0.9453 0.00000 166 1.0803 0.00000 167 1.5322 0.00000 168 1.6900 0.00000 169 2.0547 0.00000 170 2.0971 0.00000 171 2.1761 0.00000 172 2.3002 0.00000 173 2.4608 0.00000 174 2.5651 0.00000 175 2.6631 0.00000 176 2.6672 0.00000 177 2.8204 0.00000 178 2.9195 0.00000 179 3.0036 0.00000 180 3.1148 0.00000 181 3.1368 0.00000 182 3.1667 0.00000 183 3.2489 0.00000 184 3.2624 0.00000 185 3.3376 0.00000 186 3.4409 0.00000 187 3.5704 0.00000 188 3.6016 0.00000 189 3.6983 0.00000 190 3.7057 0.00000 191 3.8967 0.00000 192 3.9124 0.00000 193 4.1562 0.00000 194 4.1589 0.00000 195 4.3130 0.00000 196 4.4000 0.00000 197 4.4863 0.00000 198 4.5012 0.00000 199 4.6593 0.00000 200 4.6851 0.00000 201 4.7911 0.00000 202 4.8284 0.00000 203 4.8444 0.00000 204 4.9604 0.00000 205 4.9879 0.00000 206 5.0033 0.00000 207 5.0568 0.00000 208 5.1827 0.00000 209 5.2442 0.00000 210 5.3364 0.00000 211 5.4077 0.00000 212 5.4808 0.00000 213 5.5815 0.00000 214 5.6006 0.00000 215 5.6405 0.00000 216 5.6543 0.00000 217 5.6861 0.00000 218 5.7139 0.00000 219 5.7615 0.00000 220 5.8408 0.00000 221 5.8721 0.00000 222 5.8822 0.00000 223 5.9373 0.00000 224 6.0013 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.974 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289014 Edisp (eV): -5.32272 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78948.92121 79362.59652-85874.03000 -399.75740 383.07105 324.03920 Hartree 83731.39091 84068.32831-78109.65060 -204.22170 185.86703 188.79568 E(xc) -1470.78892 -1470.13733 -1473.77975 -0.95563 1.03885 0.87399 Local ************************159618.87255 566.41004 -529.37826 -485.69061 n-local -843.07606 -835.38469 -857.00246 -2.83487 0.75709 1.05195 augment 207.35949 208.64257 219.95444 2.37543 -2.57648 -1.66545 Kinetic 6072.00798 6076.81913 6265.82771 39.02179 -38.56672 -28.30324 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74596 -6.51746 -5.87684 0.09330 -0.10484 -0.01242 ------------------------------------------------------------------------------------- Total 3.18434 1.11636 -2.94629 0.13096 0.10773 -0.91090 in kB 2.74873 0.96364 -2.54325 0.11305 0.09299 -0.78629 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.332E+01 0.118E+01 0.146E+03 -.267E+01 -.714E+00 -.147E+03 -.630E+00 -.480E+00 0.146E+01 -.151E-03 -.188E-03 0.147E-02 0.332E+01 0.118E+01 0.146E+03 -.267E+01 -.714E+00 -.147E+03 -.630E+00 -.480E+00 0.146E+01 -.151E-03 -.188E-03 0.147E-02 -.627E+00 0.103E+01 -.280E+03 0.378E+00 -.163E+01 0.279E+03 0.263E+00 0.617E+00 0.111E+01 -.337E-03 0.845E-04 -.171E-02 -.627E+00 0.103E+01 -.280E+03 0.378E+00 -.163E+01 0.279E+03 0.263E+00 0.617E+00 0.111E+01 -.337E-03 0.845E-04 -.171E-02 -.857E+01 -.641E+01 -.290E+03 0.730E+01 0.797E+01 0.285E+03 0.124E+01 -.153E+01 0.597E+01 0.154E-02 0.224E-03 -.229E-02 0.477E+01 0.278E+01 0.993E+03 -.596E+01 -.566E+01 -.999E+03 0.127E+01 0.297E+01 0.612E+01 -.604E-03 -.827E-03 0.329E-02 -.857E+01 -.641E+01 -.290E+03 0.730E+01 0.797E+01 0.285E+03 0.124E+01 -.153E+01 0.597E+01 0.154E-02 0.224E-03 -.229E-02 0.477E+01 0.278E+01 0.993E+03 -.596E+01 -.566E+01 -.999E+03 0.127E+01 0.297E+01 0.612E+01 -.604E-03 -.827E-03 0.329E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.980E+01 -.280E-02 0.642E-03 -.692E-03 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 0.785E-02 -.421E-02 0.439E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.980E+01 -.280E-02 0.642E-03 -.692E-03 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 0.785E-02 -.421E-02 0.439E-02 -.131E+02 -.878E+02 -.863E+03 0.148E+02 0.985E+02 0.894E+03 -.164E+01 -.106E+02 -.304E+02 -.201E-03 -.178E-02 -.273E-02 -.154E+02 0.234E+03 0.125E+04 0.186E+02 -.277E+03 -.129E+04 -.319E+01 0.422E+02 0.331E+02 0.602E-02 0.317E-02 0.753E-02 -.131E+02 -.878E+02 -.863E+03 0.148E+02 0.985E+02 0.894E+03 -.164E+01 -.106E+02 -.304E+02 -.201E-03 -.178E-02 -.273E-02 -.154E+02 0.234E+03 0.125E+04 0.186E+02 -.277E+03 -.129E+04 -.319E+01 0.422E+02 0.331E+02 0.602E-02 0.317E-02 0.753E-02 0.463E+01 -.205E+03 0.303E+02 -.639E+01 0.246E+03 -.608E+02 0.177E+01 -.412E+02 0.304E+02 0.159E-02 0.721E-03 0.203E-02 0.612E+02 0.989E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.495E+01 0.132E+02 -.296E+02 0.457E-02 0.213E-02 0.839E-03 0.463E+01 -.205E+03 0.303E+02 -.639E+01 0.246E+03 -.608E+02 0.177E+01 -.412E+02 0.304E+02 0.159E-02 0.721E-03 0.203E-02 0.612E+02 0.989E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.495E+01 0.132E+02 -.296E+02 0.457E-02 0.213E-02 0.839E-03 0.176E+03 0.143E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.841E+01 -.300E-02 0.622E-03 -.420E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.198E+02 0.728E+01 0.260E-02 -.103E-02 0.529E-02 0.176E+03 0.143E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.841E+01 -.300E-02 0.622E-03 -.420E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.198E+02 0.728E+01 0.260E-02 -.103E-02 0.529E-02 -.792E+01 -.164E+02 0.198E+03 -.619E+01 0.104E+02 -.234E+03 0.141E+02 0.593E+01 0.354E+02 0.186E-02 0.108E-02 0.309E-02 0.176E+02 0.300E+02 0.598E+03 -.854E+01 -.413E+02 -.572E+03 -.905E+01 0.113E+02 -.264E+02 0.373E-02 -.244E-02 0.355E-02 -.792E+01 -.164E+02 0.198E+03 -.619E+01 0.104E+02 -.234E+03 0.141E+02 0.593E+01 0.354E+02 0.186E-02 0.108E-02 0.309E-02 0.176E+02 0.300E+02 0.598E+03 -.854E+01 -.413E+02 -.572E+03 -.905E+01 0.113E+02 -.264E+02 0.373E-02 -.244E-02 0.355E-02 -.350E+02 0.401E+02 0.938E+02 0.705E+02 -.507E+02 -.740E+02 -.356E+02 0.104E+02 -.198E+02 0.671E-02 -.479E-02 0.444E-02 0.454E+02 -.552E+02 0.737E+03 -.687E+02 0.629E+02 -.726E+03 0.233E+02 -.771E+01 -.111E+02 0.218E-02 0.254E-02 0.216E-02 -.350E+02 0.401E+02 0.938E+02 0.705E+02 -.507E+02 -.740E+02 -.356E+02 0.104E+02 -.198E+02 0.671E-02 -.479E-02 0.444E-02 0.454E+02 -.552E+02 0.737E+03 -.687E+02 0.629E+02 -.726E+03 0.233E+02 -.771E+01 -.111E+02 0.218E-02 0.254E-02 0.216E-02 0.543E+02 -.288E+02 0.173E+03 -.752E+02 0.386E+02 -.142E+03 0.209E+02 -.978E+01 -.306E+02 0.210E-02 0.296E-02 0.241E-02 -.575E+02 -.983E+01 0.517E+03 0.436E+02 -.336E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.120E-02 -.325E-03 0.738E-02 0.543E+02 -.288E+02 0.173E+03 -.752E+02 0.386E+02 -.142E+03 0.209E+02 -.978E+01 -.306E+02 0.210E-02 0.296E-02 0.241E-02 -.575E+02 -.983E+01 0.517E+03 0.436E+02 -.336E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.120E-02 -.325E-03 0.738E-02 0.199E+01 -.717E+01 -.759E+03 -.199E+02 0.883E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.275E-02 -.193E-02 -.589E-02 0.337E+02 0.667E+01 -.109E+04 -.544E+02 0.959E+01 0.111E+04 0.207E+02 -.162E+02 -.280E+02 -.408E-02 -.362E-02 -.518E-02 0.199E+01 -.717E+01 -.759E+03 -.199E+02 0.883E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.275E-02 -.193E-02 -.589E-02 0.337E+02 0.667E+01 -.109E+04 -.544E+02 0.959E+01 0.111E+04 0.207E+02 -.162E+02 -.280E+02 -.408E-02 -.362E-02 -.518E-02 0.275E+01 0.919E-01 -.784E+03 0.140E+02 0.262E+01 0.810E+03 -.168E+02 -.268E+01 -.266E+02 -.143E-02 -.152E-02 -.603E-02 -.336E+02 0.988E+01 -.108E+04 0.554E+02 0.776E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.527E-02 0.276E-02 -.532E-02 0.275E+01 0.919E-01 -.784E+03 0.140E+02 0.262E+01 0.810E+03 -.168E+02 -.268E+01 -.266E+02 -.143E-02 -.152E-02 -.603E-02 -.336E+02 0.988E+01 -.108E+04 0.554E+02 0.776E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.527E-02 0.276E-02 -.532E-02 -.335E+02 -.288E+02 -.110E+04 0.609E+02 0.313E+02 0.107E+04 -.274E+02 -.258E+01 0.321E+02 -.108E-01 0.102E-01 -.735E-02 0.549E+01 -.796E+01 -.394E+03 -.420E+01 0.234E+02 0.419E+03 -.129E+01 -.155E+02 -.247E+02 -.402E-02 0.226E-02 -.438E-02 -.335E+02 -.288E+02 -.110E+04 0.609E+02 0.313E+02 0.107E+04 -.274E+02 -.258E+01 0.321E+02 -.108E-01 0.102E-01 -.735E-02 0.549E+01 -.796E+01 -.394E+03 -.420E+01 0.234E+02 0.419E+03 -.129E+01 -.155E+02 -.247E+02 -.402E-02 0.226E-02 -.438E-02 0.108E+02 -.531E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.188E+01 -.636E+01 -.506E+01 0.377E-04 -.223E-04 0.185E-03 0.173E+01 0.123E+02 0.173E+03 0.774E-02 -.152E+02 -.177E+03 -.175E+01 0.288E+01 0.445E+01 0.415E-04 0.132E-03 0.109E-02 0.108E+02 -.531E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.188E+01 -.636E+01 -.506E+01 0.377E-04 -.223E-04 0.185E-03 0.173E+01 0.123E+02 0.173E+03 0.774E-02 -.152E+02 -.177E+03 -.175E+01 0.288E+01 0.445E+01 0.415E-04 0.132E-03 0.109E-02 -.491E+02 0.306E+02 -.527E+01 0.553E+02 -.349E+02 0.866E+01 -.610E+01 0.441E+01 -.337E+01 -.149E-03 0.952E-04 0.224E-03 0.414E+02 -.239E+02 0.136E+03 -.468E+02 0.290E+02 -.139E+03 0.542E+01 -.510E+01 0.227E+01 0.250E-04 0.392E-04 0.590E-03 -.491E+02 0.306E+02 -.527E+01 0.553E+02 -.349E+02 0.866E+01 -.610E+01 0.441E+01 -.337E+01 -.149E-03 0.952E-04 0.224E-03 0.414E+02 -.239E+02 0.136E+03 -.468E+02 0.290E+02 -.139E+03 0.542E+01 -.510E+01 0.227E+01 0.250E-04 0.392E-04 0.590E-03 0.562E+02 0.501E+02 0.585E+02 -.621E+02 -.549E+02 -.615E+02 0.594E+01 0.491E+01 0.299E+01 0.143E-03 -.458E-03 0.494E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.611E+01 -.380E+01 -.336E+00 -.577E-04 -.121E-04 0.526E-03 0.562E+02 0.501E+02 0.585E+02 -.621E+02 -.549E+02 -.615E+02 0.594E+01 0.491E+01 0.299E+01 0.143E-03 -.458E-03 0.494E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.611E+01 -.380E+01 -.336E+00 -.577E-04 -.121E-04 0.526E-03 0.259E+02 -.591E+02 0.219E+02 -.289E+02 0.666E+02 -.225E+02 0.291E+01 -.742E+01 0.545E+00 0.129E-03 0.275E-03 0.525E-03 -.948E+01 0.229E+02 0.190E+03 0.101E+02 -.285E+02 -.195E+03 -.652E+00 0.553E+01 0.469E+01 0.590E-04 0.463E-04 0.593E-03 0.259E+02 -.591E+02 0.219E+02 -.289E+02 0.666E+02 -.225E+02 0.291E+01 -.742E+01 0.545E+00 0.129E-03 0.275E-03 0.525E-03 -.948E+01 0.229E+02 0.190E+03 0.101E+02 -.285E+02 -.195E+03 -.652E+00 0.553E+01 0.469E+01 0.590E-04 0.463E-04 0.593E-03 -.686E+02 -.181E+02 0.725E+02 0.759E+02 0.193E+02 -.755E+02 -.731E+01 -.123E+01 0.294E+01 -.222E-03 0.753E-04 0.732E-03 0.526E+00 -.268E+01 0.161E+03 -.385E+01 0.322E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 -.234E-03 0.289E-04 0.565E-03 -.686E+02 -.181E+02 0.725E+02 0.759E+02 0.193E+02 -.755E+02 -.731E+01 -.123E+01 0.294E+01 -.222E-03 0.753E-04 0.732E-03 0.526E+00 -.268E+01 0.161E+03 -.385E+01 0.322E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 -.234E-03 0.289E-04 0.565E-03 0.297E+02 0.267E+02 0.822E+02 -.318E+02 -.306E+02 -.860E+02 0.217E+01 0.385E+01 0.384E+01 -.162E-04 0.223E-03 0.504E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.192E-03 0.127E-03 0.861E-03 0.297E+02 0.267E+02 0.822E+02 -.318E+02 -.306E+02 -.860E+02 0.217E+01 0.385E+01 0.384E+01 -.162E-04 0.223E-03 0.504E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.116E+03 -.685E+01 -.394E+01 0.162E+01 0.192E-03 0.127E-03 0.861E-03 0.267E+01 -.210E+02 -.405E+02 -.385E+01 0.253E+02 0.348E+02 0.118E+01 -.428E+01 0.572E+01 -.162E-03 0.974E-04 -.689E-03 0.161E+02 0.623E+02 -.148E+03 -.164E+02 -.695E+02 0.145E+03 0.310E+00 0.716E+01 0.255E+01 -.772E-04 -.191E-03 -.738E-03 0.267E+01 -.210E+02 -.405E+02 -.385E+01 0.253E+02 0.348E+02 0.118E+01 -.428E+01 0.572E+01 -.162E-03 0.974E-04 -.689E-03 0.161E+02 0.623E+02 -.148E+03 -.164E+02 -.695E+02 0.145E+03 0.310E+00 0.716E+01 0.255E+01 -.772E-04 -.191E-03 -.738E-03 -.497E+02 0.138E+02 -.105E+03 0.561E+02 -.178E+02 0.103E+03 -.627E+01 0.400E+01 0.138E+01 0.453E-04 -.813E-04 -.787E-03 -.508E+02 -.201E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.308E+01 0.378E-03 -.554E-04 -.986E-03 -.497E+02 0.138E+02 -.105E+03 0.561E+02 -.178E+02 0.103E+03 -.627E+01 0.400E+01 0.138E+01 0.453E-04 -.813E-04 -.787E-03 -.508E+02 -.201E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.308E+01 0.378E-03 -.554E-04 -.986E-03 0.476E+02 0.154E+02 -.106E+03 -.536E+02 -.194E+02 0.104E+03 0.598E+01 0.399E+01 0.150E+01 0.205E-03 -.772E-05 -.638E-03 0.519E+02 -.175E+02 -.147E+03 -.584E+02 0.199E+02 0.144E+03 0.649E+01 -.234E+01 0.317E+01 0.121E-03 -.114E-05 -.656E-03 0.476E+02 0.154E+02 -.106E+03 -.536E+02 -.194E+02 0.104E+03 0.598E+01 0.399E+01 0.150E+01 0.205E-03 -.772E-05 -.638E-03 0.519E+02 -.175E+02 -.147E+03 -.584E+02 0.199E+02 0.144E+03 0.649E+01 -.234E+01 0.317E+01 0.121E-03 -.114E-05 -.656E-03 -.269E+01 -.138E+02 -.478E+02 0.377E+01 0.176E+02 0.426E+02 -.109E+01 -.377E+01 0.521E+01 -.553E-04 -.213E-03 -.508E-03 -.134E+02 0.662E+02 -.153E+03 0.134E+02 -.737E+02 0.151E+03 -.102E+00 0.750E+01 0.209E+01 -.236E-03 0.203E-03 -.817E-03 -.269E+01 -.138E+02 -.478E+02 0.377E+01 0.176E+02 0.426E+02 -.109E+01 -.377E+01 0.521E+01 -.553E-04 -.213E-03 -.508E-03 -.134E+02 0.662E+02 -.153E+03 0.134E+02 -.737E+02 0.151E+03 -.102E+00 0.750E+01 0.209E+01 -.236E-03 0.203E-03 -.817E-03 0.565E+02 -.586E+02 -.207E+03 -.624E+02 0.646E+02 0.209E+03 0.578E+01 -.590E+01 -.184E+01 0.403E-04 -.146E-03 -.102E-02 0.389E+02 0.109E+02 -.333E+01 -.456E+02 -.125E+02 -.769E+00 0.666E+01 0.159E+01 0.406E+01 -.433E-04 0.193E-03 -.287E-03 0.565E+02 -.586E+02 -.207E+03 -.624E+02 0.646E+02 0.209E+03 0.578E+01 -.590E+01 -.184E+01 0.403E-04 -.146E-03 -.102E-02 0.389E+02 0.109E+02 -.333E+01 -.456E+02 -.125E+02 -.769E+00 0.666E+01 0.159E+01 0.406E+01 -.433E-04 0.193E-03 -.287E-03 -.401E+01 0.531E+02 -.247E+03 0.440E+01 -.588E+02 0.253E+03 -.398E+00 0.572E+01 -.619E+01 -.341E-03 0.240E-04 -.370E-03 -.333E+02 0.223E+02 -.611E+01 0.397E+02 -.250E+02 0.220E+01 -.634E+01 0.270E+01 0.386E+01 -.755E-05 0.269E-04 -.473E-03 -.401E+01 0.531E+02 -.247E+03 0.440E+01 -.588E+02 0.253E+03 -.398E+00 0.572E+01 -.619E+01 -.341E-03 0.240E-04 -.370E-03 -.333E+02 0.223E+02 -.611E+01 0.397E+02 -.250E+02 0.220E+01 -.634E+01 0.270E+01 0.386E+01 -.755E-05 0.269E-04 -.473E-03 ----------------------------------------------------------------------------------------------- 0.110E+01 0.352E+02 0.149E+03 -.185E-12 0.249E-13 -.189E-11 -.111E+01 -.353E+02 -.149E+03 0.126E-01 0.143E-01 0.207E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19580 -0.13623 15.13967 0.022721 -0.001179 -0.007550 3.40944 4.81407 15.13967 0.022721 -0.001179 -0.007550 6.92743 9.13704 21.22193 0.011292 0.016407 0.002013 3.32220 4.18674 21.22193 0.011292 0.016407 0.002013 3.23470 8.19314 19.00933 -0.020224 0.026102 0.059730 3.84984 1.50855 12.63351 0.082187 0.093552 -0.003521 6.83993 3.24284 19.00933 -0.020224 0.026102 0.059730 0.24461 6.45884 12.63351 0.082187 0.093552 -0.003521 0.87116 2.45164 18.78963 0.021103 -0.004713 -0.011995 6.35812 7.39479 12.30877 -0.017343 -0.000036 0.002920 4.47639 7.40193 18.78963 0.021103 -0.004713 -0.011995 2.75289 2.44450 12.30877 -0.017343 -0.000036 0.002920 3.31263 8.73308 20.48550 -0.000510 -0.002757 -0.024530 3.93880 0.35135 11.77972 -0.001857 -0.049158 -0.018437 6.91787 3.78278 20.48550 -0.000510 -0.002757 -0.024530 0.33356 5.30164 11.77972 -0.001857 -0.049158 -0.018437 3.11281 9.34686 18.14825 0.008462 0.024890 -0.023430 3.60272 0.99468 14.10355 -0.007057 -0.028442 0.029222 6.71805 4.39656 18.14825 0.008462 0.024890 -0.023430 -0.00251 5.94497 14.10355 -0.007057 -0.028442 0.029222 2.06733 7.28282 18.94191 -0.019001 -0.019441 -0.001819 5.15174 2.27887 12.71028 -0.032153 -0.024096 0.006604 5.67257 2.33253 18.94191 -0.019001 -0.019441 -0.001819 1.54651 7.22917 12.71028 -0.032153 -0.024096 0.006604 1.14231 0.61838 16.57371 0.019534 -0.006735 0.008598 5.45214 8.78172 14.20905 0.046113 -0.039088 0.069757 4.74755 5.56867 16.57371 0.019534 -0.006735 0.008598 1.84691 3.83143 14.20905 0.046113 -0.039088 0.069757 1.87300 5.13532 16.64275 -0.075302 -0.107358 -0.032942 4.91704 4.60837 13.87922 0.032593 0.003503 -0.006123 5.47824 0.18502 16.64275 -0.075302 -0.107358 -0.032942 1.31180 9.55866 13.87922 0.032593 0.003503 -0.006123 0.54830 7.71944 15.88343 0.023325 0.007034 -0.001176 6.72407 1.88290 14.65656 0.022765 0.005431 0.025110 4.15354 2.76915 15.88343 0.023325 0.007034 -0.001176 3.11883 6.83319 14.65656 0.022765 0.005431 0.025110 1.25175 0.58402 20.65384 -0.027515 0.002816 0.057010 1.23052 7.87753 21.99181 0.028564 0.015287 -0.019929 4.85698 5.53432 20.65384 -0.027515 0.002816 0.057010 4.83575 2.92724 21.99181 0.028564 0.015287 -0.019929 1.75327 5.50320 20.75721 -0.051239 0.023033 -0.052182 1.82317 2.91948 21.98044 -0.007385 0.008259 0.001238 5.35850 0.55290 20.75721 -0.051239 0.023033 -0.052182 5.42840 7.86977 21.98044 -0.007385 0.008259 0.001238 3.40354 5.13541 23.14607 0.035348 -0.074647 0.016982 3.29208 3.38924 19.38867 0.002003 0.000013 0.011774 7.00878 0.18511 23.14607 0.035348 -0.074647 0.016982 6.89731 8.33954 19.38867 0.002003 0.000013 0.011774 0.93561 1.35064 17.18124 0.000185 -0.002588 -0.003539 5.78627 8.24360 13.37687 -0.008411 0.010111 -0.030738 4.54084 6.30093 17.18124 0.000185 -0.002588 -0.003539 2.18104 3.29330 13.37687 -0.008411 0.010111 -0.030738 1.86177 0.10792 16.99408 -0.007584 0.006377 -0.008352 4.76807 9.43346 13.91132 -0.030125 0.029372 -0.044815 5.46700 5.05821 16.99408 -0.007584 0.006377 -0.008352 1.16284 4.48316 13.91132 -0.030125 0.029372 -0.044815 1.15805 4.57029 16.28623 0.081362 0.067063 0.037536 5.77360 5.12684 13.91906 -0.028232 0.007504 0.009329 4.76328 9.52058 16.28623 0.081362 0.067063 0.037536 2.16836 0.17655 13.91906 -0.028232 0.007504 0.009329 1.49809 6.04440 16.56460 -0.016781 0.035442 -0.002731 5.02086 3.84066 13.24353 -0.013105 -0.005283 -0.005320 5.10333 1.09411 16.56460 -0.016781 0.035442 -0.002731 1.41563 8.79095 13.24353 -0.013105 -0.005283 -0.005320 1.45209 7.86712 15.51573 -0.027427 -0.003648 0.007895 6.12408 1.99306 13.81231 -0.022995 -0.005680 -0.023973 5.05732 2.91682 15.51573 -0.027427 -0.003648 0.007895 2.51885 6.94335 13.81231 -0.022995 -0.005680 -0.023973 0.19292 7.03437 15.18216 0.013946 -0.005184 0.002011 0.34582 2.36339 14.44768 0.002461 -0.006487 0.007511 3.79815 2.08408 15.18216 0.013946 -0.005184 0.002011 3.95105 7.31369 14.44768 0.002461 -0.006487 0.007511 1.09669 1.17512 19.85588 -0.004982 0.029818 -0.029663 1.19821 6.94492 21.64690 -0.004332 -0.004433 0.004631 4.70192 6.12542 19.85588 -0.004982 0.029818 -0.029663 4.80344 1.99462 21.64690 -0.004332 -0.004433 0.004631 2.07337 0.05834 20.46010 0.045689 -0.033047 -0.016007 2.07534 8.19822 21.56331 -0.043586 -0.014682 0.010599 5.67861 5.00864 20.46010 0.045689 -0.033047 -0.016007 5.68058 3.24793 21.56331 -0.043586 -0.014682 0.010599 0.94186 4.95874 20.54239 0.019190 0.016478 0.004523 0.97504 3.21738 21.55391 0.007718 -0.007406 0.002821 4.54709 0.00844 20.54239 0.019190 0.016478 0.004523 4.58028 8.16767 21.55391 0.007718 -0.007406 0.002821 1.91610 6.09906 19.94221 0.000521 -0.023847 0.034155 1.83221 1.96931 21.70071 -0.007616 -0.018449 -0.004250 5.52133 1.14876 19.94221 0.000521 -0.023847 0.034155 5.43745 6.91961 21.70071 -0.007616 -0.018449 -0.004250 2.72993 5.79634 23.37849 -0.038962 0.042963 -0.007666 2.47192 3.18393 18.88224 -0.005581 -0.005381 -0.006666 6.33517 0.84604 23.37849 -0.038962 0.042963 -0.007666 6.07715 8.13422 18.88224 -0.005581 -0.005381 -0.006666 -0.17926 -0.46199 23.87268 -0.012229 0.027151 -0.013733 0.47423 7.99635 18.90204 0.004452 -0.004841 -0.010879 3.42598 4.48830 23.87268 -0.012229 0.027151 -0.013733 4.07946 3.04605 18.90204 0.004452 -0.004841 -0.010879 ----------------------------------------------------------------------------------- total drift: 0.002626 -0.002458 -0.003644 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7926206983 eV energy without entropy= -504.7926206982 energy(sigma->0) = -504.79262070 d Force =-0.2823882E-03[-0.111E-02, 0.542E-03] d Energy =-0.2721460E-03-0.102E-04 d Force =-0.2113338E+02[-0.211E+02,-0.211E+02] d Ewald =-0.2113339E+02 0.286E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2155437E-03 (-0.7613860E-01) number of electron 320.0000001 magnetization augmentation part 24.2911095 magnetization free energy = -0.499469679701E+03 energy without entropy= -0.499469679700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1465608E-02 (-0.1659690E-02) number of electron 320.0000001 magnetization augmentation part 24.2924920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 0.8692 free energy = -0.499471145308E+03 energy without entropy= -0.499471145308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1003453E-03 (-0.3808496E-04) number of electron 320.0000001 magnetization augmentation part 24.2915495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 0.9334 1.8118 free energy = -0.499471044963E+03 energy without entropy= -0.499471044963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1471688E-04 (-0.3056144E-04) number of electron 320.0000001 magnetization augmentation part 24.2912239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.2130 0.9204 0.9204 free energy = -0.499471030246E+03 energy without entropy= -0.499471030246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7605558E-07 (-0.5707763E-05) number of electron 320.0000001 magnetization augmentation part 24.2912239 magnetization free energy = -0.499471030170E+03 energy without entropy= -0.499471030170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6442 2 -41.6442 3 -44.6158 4 -44.6158 5-100.0886 6 -96.0392 7-100.0886 8 -96.0392 9 -79.8586 10 -75.7044 11 -79.8586 12 -75.7044 13 -80.1824 14 -75.3103 15 -80.1824 16 -75.3103 17 -79.4238 18 -76.1866 19 -79.4238 20 -76.1866 21 -79.7738 22 -75.9352 23 -79.7738 24 -75.9352 25 -78.5532 26 -77.0978 27 -78.5532 28 -77.0978 29 -78.4647 30 -76.6421 31 -78.4647 32 -76.6421 33 -77.5588 34 -77.3078 35 -77.5588 36 -77.3078 37 -80.7594 38 -80.7406 39 -80.7594 40 -80.7406 41 -80.7139 42 -80.5773 43 -80.7139 44 -80.5773 45 -81.6509 46 -79.9067 47 -81.6509 48 -79.9067 49 -42.4944 50 -39.3739 51 -42.4944 52 -39.3739 53 -42.3247 54 -40.5422 55 -42.3247 56 -40.5422 57 -42.3101 58 -39.8409 59 -42.3101 60 -39.8409 61 -41.9509 62 -39.7568 63 -41.9509 64 -39.7568 65 -41.3776 66 -39.7087 67 -41.3776 68 -39.7087 69 -40.0293 70 -41.0376 71 -40.0293 72 -41.0376 73 -43.7692 74 -44.1841 75 -43.7692 76 -44.1841 77 -44.1387 78 -44.1171 79 -44.1387 80 -44.1171 81 -44.0442 82 -44.0851 83 -44.0442 84 -44.0851 85 -43.4579 86 -44.0680 87 -43.4579 88 -44.0680 89 -45.5071 90 -43.3050 91 -45.5071 92 -43.3050 93 -45.4715 94 -43.2517 95 -45.4715 96 -43.2517 E-fermi : -1.7145 XC(G=0): -4.2353 alpha+bet : -3.1374 Fermi energy: -1.7144548400 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5393 2.00000 2 -28.5214 2.00000 3 -26.3553 2.00000 4 -26.3458 2.00000 5 -25.7272 2.00000 6 -25.6294 2.00000 7 -25.5318 2.00000 8 -25.4496 2.00000 9 -25.4268 2.00000 10 -25.1955 2.00000 11 -25.0773 2.00000 12 -25.0289 2.00000 13 -24.6304 2.00000 14 -24.6247 2.00000 15 -24.4459 2.00000 16 -24.4238 2.00000 17 -24.4034 2.00000 18 -24.3840 2.00000 19 -24.3399 2.00000 20 -24.3248 2.00000 21 -24.1463 2.00000 22 -24.0449 2.00000 23 -23.3243 2.00000 24 -23.2986 2.00000 25 -23.1830 2.00000 26 -23.1793 2.00000 27 -22.1802 2.00000 28 -22.1793 2.00000 29 -21.8439 2.00000 30 -21.8370 2.00000 31 -21.6329 2.00000 32 -21.5495 2.00000 33 -21.3035 2.00000 34 -21.1936 2.00000 35 -20.3861 2.00000 36 -20.3254 2.00000 37 -20.2840 2.00000 38 -20.2571 2.00000 39 -20.1205 2.00000 40 -20.0405 2.00000 41 -14.8448 2.00000 42 -14.4532 2.00000 43 -14.2086 2.00000 44 -14.1845 2.00000 45 -13.8649 2.00000 46 -13.7381 2.00000 47 -13.4779 2.00000 48 -13.1455 2.00000 49 -12.9612 2.00000 50 -12.8489 2.00000 51 -12.8412 2.00000 52 -12.8237 2.00000 53 -12.6103 2.00000 54 -12.5780 2.00000 55 -12.0649 2.00000 56 -11.8618 2.00000 57 -11.7839 2.00000 58 -11.6453 2.00000 59 -11.5900 2.00000 60 -11.3364 2.00000 61 -11.3078 2.00000 62 -11.2304 2.00000 63 -11.0512 2.00000 64 -10.8916 2.00000 65 -10.8282 2.00000 66 -10.7241 2.00000 67 -10.7188 2.00000 68 -10.7034 2.00000 69 -10.5933 2.00000 70 -10.4854 2.00000 71 -10.4098 2.00000 72 -10.2490 2.00000 73 -10.1768 2.00000 74 -10.0625 2.00000 75 -10.0397 2.00000 76 -10.0253 2.00000 77 -9.9858 2.00000 78 -9.7830 2.00000 79 -9.7639 2.00000 80 -9.7553 2.00000 81 -9.7413 2.00000 82 -9.6184 2.00000 83 -9.6126 2.00000 84 -9.4821 2.00000 85 -9.1764 2.00000 86 -8.8880 2.00000 87 -8.7304 2.00000 88 -8.6913 2.00000 89 -8.5149 2.00000 90 -8.4890 2.00000 91 -8.4880 2.00000 92 -8.3637 2.00000 93 -8.3617 2.00000 94 -8.3222 2.00000 95 -8.2206 2.00000 96 -8.1757 2.00000 97 -8.1010 2.00000 98 -8.0957 2.00000 99 -7.9863 2.00000 100 -7.9737 2.00000 101 -7.9143 2.00000 102 -7.9098 2.00000 103 -7.9025 2.00000 104 -7.8476 2.00000 105 -7.8253 2.00000 106 -7.8244 2.00000 107 -7.7571 2.00000 108 -7.7481 2.00000 109 -7.7303 2.00000 110 -7.5331 2.00000 111 -7.5278 2.00000 112 -7.4939 2.00000 113 -7.4652 2.00000 114 -7.3218 2.00000 115 -7.1503 2.00000 116 -6.9470 2.00000 117 -6.8059 2.00000 118 -6.7859 2.00000 119 -6.7720 2.00000 120 -6.7281 2.00000 121 -6.7166 2.00000 122 -6.6844 2.00000 123 -6.4981 2.00000 124 -6.4980 2.00000 125 -6.3446 2.00000 126 -6.3302 2.00000 127 -6.2420 2.00000 128 -6.2394 2.00000 129 -6.1910 2.00000 130 -6.0580 2.00000 131 -6.0493 2.00000 132 -5.9885 2.00000 133 -5.3894 2.00000 134 -5.3440 2.00000 135 -5.3319 2.00000 136 -5.2298 2.00000 137 -5.0548 2.00000 138 -4.9934 2.00000 139 -4.8636 2.00000 140 -4.7708 2.00000 141 -4.5221 2.00000 142 -4.4920 2.00000 143 -4.4402 2.00000 144 -4.2901 2.00000 145 -4.2735 2.00000 146 -4.1675 2.00000 147 -3.9351 2.00000 148 -3.9096 2.00000 149 -3.8093 2.00000 150 -3.8075 2.00000 151 -3.7029 2.00000 152 -3.6887 2.00000 153 -3.5565 2.00000 154 -3.4281 2.00000 155 -2.4705 2.00000 156 -2.4091 2.00000 157 -2.2623 2.00000 158 -2.1582 2.00000 159 -1.9525 2.00000 160 -1.9271 2.00000 161 -1.5053 0.00000 162 -0.2798 0.00000 163 -0.0047 0.00000 164 0.3638 0.00000 165 1.0222 0.00000 166 1.2482 0.00000 167 1.5172 0.00000 168 1.8408 0.00000 169 1.9568 0.00000 170 1.9813 0.00000 171 1.9868 0.00000 172 2.2451 0.00000 173 2.4533 0.00000 174 2.4956 0.00000 175 2.6790 0.00000 176 2.7618 0.00000 177 2.8655 0.00000 178 2.9420 0.00000 179 2.9845 0.00000 180 3.0099 0.00000 181 3.0199 0.00000 182 3.1687 0.00000 183 3.2013 0.00000 184 3.2937 0.00000 185 3.3926 0.00000 186 3.4613 0.00000 187 3.5403 0.00000 188 3.7305 0.00000 189 3.7457 0.00000 190 3.7981 0.00000 191 3.8028 0.00000 192 3.9381 0.00000 193 4.1130 0.00000 194 4.1223 0.00000 195 4.1496 0.00000 196 4.2030 0.00000 197 4.2686 0.00000 198 4.4595 0.00000 199 4.5082 0.00000 200 4.6017 0.00000 201 4.7185 0.00000 202 4.9713 0.00000 203 4.9764 0.00000 204 5.0401 0.00000 205 5.1629 0.00000 206 5.2324 0.00000 207 5.2762 0.00000 208 5.2856 0.00000 209 5.3220 0.00000 210 5.3511 0.00000 211 5.4655 0.00000 212 5.4993 0.00000 213 5.5489 0.00000 214 5.5775 0.00000 215 5.6432 0.00000 216 5.6497 0.00000 217 5.7490 0.00000 218 5.7894 0.00000 219 5.8084 0.00000 220 5.8597 0.00000 221 5.8875 0.00000 222 5.9542 0.00000 223 5.9729 0.00000 224 6.0593 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5327 2.00000 2 -28.5237 2.00000 3 -26.3525 2.00000 4 -26.3478 2.00000 5 -25.7083 2.00000 6 -25.6616 2.00000 7 -25.5078 2.00000 8 -25.4686 2.00000 9 -25.3798 2.00000 10 -25.2651 2.00000 11 -25.0696 2.00000 12 -25.0466 2.00000 13 -24.6860 2.00000 14 -24.6744 2.00000 15 -24.4489 2.00000 16 -24.4394 2.00000 17 -24.4346 2.00000 18 -24.4284 2.00000 19 -24.2249 2.00000 20 -24.1962 2.00000 21 -24.1251 2.00000 22 -24.0508 2.00000 23 -23.3194 2.00000 24 -23.3065 2.00000 25 -23.1817 2.00000 26 -23.1800 2.00000 27 -22.1769 2.00000 28 -22.1762 2.00000 29 -21.8722 2.00000 30 -21.8717 2.00000 31 -21.5879 2.00000 32 -21.5459 2.00000 33 -21.2681 2.00000 34 -21.2161 2.00000 35 -20.3668 2.00000 36 -20.3321 2.00000 37 -20.2911 2.00000 38 -20.2815 2.00000 39 -20.0937 2.00000 40 -20.0542 2.00000 41 -14.8179 2.00000 42 -14.6430 2.00000 43 -14.2028 2.00000 44 -14.1903 2.00000 45 -13.8692 2.00000 46 -13.7907 2.00000 47 -13.3363 2.00000 48 -13.2725 2.00000 49 -13.0931 2.00000 50 -13.0372 2.00000 51 -12.7862 2.00000 52 -12.7630 2.00000 53 -12.5786 2.00000 54 -12.5151 2.00000 55 -11.9820 2.00000 56 -11.9346 2.00000 57 -11.6082 2.00000 58 -11.5303 2.00000 59 -11.4993 2.00000 60 -11.2893 2.00000 61 -11.2608 2.00000 62 -11.2435 2.00000 63 -10.9970 2.00000 64 -10.8992 2.00000 65 -10.8288 2.00000 66 -10.7847 2.00000 67 -10.7535 2.00000 68 -10.6498 2.00000 69 -10.5784 2.00000 70 -10.4927 2.00000 71 -10.3005 2.00000 72 -10.2285 2.00000 73 -10.1126 2.00000 74 -10.0842 2.00000 75 -10.0457 2.00000 76 -10.0058 2.00000 77 -9.9779 2.00000 78 -9.9763 2.00000 79 -9.7772 2.00000 80 -9.7613 2.00000 81 -9.6988 2.00000 82 -9.5938 2.00000 83 -9.5557 2.00000 84 -9.4534 2.00000 85 -9.1303 2.00000 86 -8.8900 2.00000 87 -8.8174 2.00000 88 -8.7150 2.00000 89 -8.5805 2.00000 90 -8.5535 2.00000 91 -8.3947 2.00000 92 -8.3654 2.00000 93 -8.3261 2.00000 94 -8.2924 2.00000 95 -8.2164 2.00000 96 -8.1408 2.00000 97 -8.1090 2.00000 98 -8.1021 2.00000 99 -8.0660 2.00000 100 -8.0378 2.00000 101 -8.0188 2.00000 102 -7.9790 2.00000 103 -7.9416 2.00000 104 -7.8374 2.00000 105 -7.8208 2.00000 106 -7.7684 2.00000 107 -7.7519 2.00000 108 -7.7083 2.00000 109 -7.6606 2.00000 110 -7.5471 2.00000 111 -7.5105 2.00000 112 -7.5071 2.00000 113 -7.4683 2.00000 114 -7.4609 2.00000 115 -7.0818 2.00000 116 -7.0356 2.00000 117 -6.8332 2.00000 118 -6.8232 2.00000 119 -6.7409 2.00000 120 -6.7225 2.00000 121 -6.6953 2.00000 122 -6.6489 2.00000 123 -6.4295 2.00000 124 -6.4139 2.00000 125 -6.3518 2.00000 126 -6.3396 2.00000 127 -6.2919 2.00000 128 -6.2137 2.00000 129 -6.1894 2.00000 130 -6.1674 2.00000 131 -6.1011 2.00000 132 -6.0768 2.00000 133 -5.4076 2.00000 134 -5.3769 2.00000 135 -5.3191 2.00000 136 -5.2383 2.00000 137 -5.0291 2.00000 138 -4.9935 2.00000 139 -4.8457 2.00000 140 -4.8058 2.00000 141 -4.5133 2.00000 142 -4.5093 2.00000 143 -4.3787 2.00000 144 -4.3179 2.00000 145 -4.2794 2.00000 146 -4.2416 2.00000 147 -3.9472 2.00000 148 -3.9412 2.00000 149 -3.7924 2.00000 150 -3.7751 2.00000 151 -3.7073 2.00000 152 -3.7057 2.00000 153 -3.5149 2.00000 154 -3.4505 2.00000 155 -2.4416 2.00000 156 -2.4125 2.00000 157 -2.2329 2.00000 158 -2.1815 2.00000 159 -1.9532 2.00000 160 -1.9411 2.00000 161 -1.1568 0.00000 162 -0.4423 0.00000 163 0.3399 0.00000 164 0.4626 0.00000 165 0.7372 0.00000 166 1.1825 0.00000 167 1.4911 0.00000 168 1.6380 0.00000 169 1.8071 0.00000 170 1.8514 0.00000 171 2.1834 0.00000 172 2.3392 0.00000 173 2.4679 0.00000 174 2.4777 0.00000 175 2.5866 0.00000 176 2.7287 0.00000 177 2.7806 0.00000 178 2.9069 0.00000 179 3.0759 0.00000 180 3.0855 0.00000 181 3.1262 0.00000 182 3.1581 0.00000 183 3.2997 0.00000 184 3.3741 0.00000 185 3.3856 0.00000 186 3.4814 0.00000 187 3.5190 0.00000 188 3.6643 0.00000 189 3.7833 0.00000 190 3.8230 0.00000 191 3.8983 0.00000 192 4.0332 0.00000 193 4.1935 0.00000 194 4.2445 0.00000 195 4.2973 0.00000 196 4.3653 0.00000 197 4.4315 0.00000 198 4.5164 0.00000 199 4.6177 0.00000 200 4.6345 0.00000 201 4.8044 0.00000 202 4.8048 0.00000 203 4.8738 0.00000 204 4.9928 0.00000 205 5.0258 0.00000 206 5.1089 0.00000 207 5.1326 0.00000 208 5.2202 0.00000 209 5.2857 0.00000 210 5.3995 0.00000 211 5.4239 0.00000 212 5.4727 0.00000 213 5.5448 0.00000 214 5.5667 0.00000 215 5.6473 0.00000 216 5.6569 0.00000 217 5.7445 0.00000 218 5.7906 0.00000 219 5.8002 0.00000 220 5.8382 0.00000 221 5.9027 0.00000 222 5.9300 0.00000 223 6.0199 0.00000 224 6.0334 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5304 2.00000 2 -28.5304 2.00000 3 -26.3505 2.00000 4 -26.3505 2.00000 5 -25.6730 2.00000 6 -25.6730 2.00000 7 -25.5484 2.00000 8 -25.5484 2.00000 9 -25.2281 2.00000 10 -25.2281 2.00000 11 -25.0890 2.00000 12 -25.0890 2.00000 13 -24.6262 2.00000 14 -24.6262 2.00000 15 -24.4349 2.00000 16 -24.4349 2.00000 17 -24.3933 2.00000 18 -24.3933 2.00000 19 -24.3327 2.00000 20 -24.3327 2.00000 21 -24.0914 2.00000 22 -24.0914 2.00000 23 -23.3120 2.00000 24 -23.3120 2.00000 25 -23.1812 2.00000 26 -23.1812 2.00000 27 -22.1798 2.00000 28 -22.1798 2.00000 29 -21.8417 2.00000 30 -21.8417 2.00000 31 -21.5892 2.00000 32 -21.5892 2.00000 33 -21.2528 2.00000 34 -21.2528 2.00000 35 -20.3517 2.00000 36 -20.3517 2.00000 37 -20.2700 2.00000 38 -20.2700 2.00000 39 -20.0813 2.00000 40 -20.0813 2.00000 41 -14.7004 2.00000 42 -14.7004 2.00000 43 -14.1965 2.00000 44 -14.1965 2.00000 45 -13.6295 2.00000 46 -13.6295 2.00000 47 -13.4480 2.00000 48 -13.4480 2.00000 49 -12.9119 2.00000 50 -12.9119 2.00000 51 -12.8231 2.00000 52 -12.8231 2.00000 53 -12.6366 2.00000 54 -12.6366 2.00000 55 -11.9174 2.00000 56 -11.9174 2.00000 57 -11.6551 2.00000 58 -11.6551 2.00000 59 -11.4929 2.00000 60 -11.4929 2.00000 61 -11.2929 2.00000 62 -11.2929 2.00000 63 -10.9410 2.00000 64 -10.9410 2.00000 65 -10.7918 2.00000 66 -10.7918 2.00000 67 -10.7589 2.00000 68 -10.7589 2.00000 69 -10.5751 2.00000 70 -10.5751 2.00000 71 -10.3058 2.00000 72 -10.3058 2.00000 73 -10.0962 2.00000 74 -10.0962 2.00000 75 -10.0315 2.00000 76 -10.0315 2.00000 77 -9.8418 2.00000 78 -9.8418 2.00000 79 -9.7392 2.00000 80 -9.7392 2.00000 81 -9.7107 2.00000 82 -9.7107 2.00000 83 -9.5716 2.00000 84 -9.5716 2.00000 85 -8.9978 2.00000 86 -8.9978 2.00000 87 -8.7090 2.00000 88 -8.7090 2.00000 89 -8.5150 2.00000 90 -8.5150 2.00000 91 -8.4562 2.00000 92 -8.4562 2.00000 93 -8.3314 2.00000 94 -8.3314 2.00000 95 -8.1636 2.00000 96 -8.1636 2.00000 97 -8.1041 2.00000 98 -8.1041 2.00000 99 -8.0235 2.00000 100 -8.0235 2.00000 101 -7.9633 2.00000 102 -7.9633 2.00000 103 -7.8547 2.00000 104 -7.8547 2.00000 105 -7.7667 2.00000 106 -7.7667 2.00000 107 -7.7363 2.00000 108 -7.7363 2.00000 109 -7.5756 2.00000 110 -7.5756 2.00000 111 -7.4939 2.00000 112 -7.4939 2.00000 113 -7.4637 2.00000 114 -7.4637 2.00000 115 -7.0972 2.00000 116 -7.0972 2.00000 117 -6.8794 2.00000 118 -6.8794 2.00000 119 -6.7157 2.00000 120 -6.7157 2.00000 121 -6.6850 2.00000 122 -6.6850 2.00000 123 -6.4515 2.00000 124 -6.4515 2.00000 125 -6.3180 2.00000 126 -6.3180 2.00000 127 -6.2186 2.00000 128 -6.2186 2.00000 129 -6.1586 2.00000 130 -6.1586 2.00000 131 -6.0253 2.00000 132 -6.0253 2.00000 133 -5.3397 2.00000 134 -5.3397 2.00000 135 -5.2794 2.00000 136 -5.2794 2.00000 137 -5.0370 2.00000 138 -5.0370 2.00000 139 -4.8098 2.00000 140 -4.8098 2.00000 141 -4.4958 2.00000 142 -4.4958 2.00000 143 -4.3415 2.00000 144 -4.3415 2.00000 145 -4.2691 2.00000 146 -4.2691 2.00000 147 -3.9363 2.00000 148 -3.9363 2.00000 149 -3.7774 2.00000 150 -3.7774 2.00000 151 -3.7257 2.00000 152 -3.7257 2.00000 153 -3.4857 2.00000 154 -3.4857 2.00000 155 -2.4315 2.00000 156 -2.4315 2.00000 157 -2.2102 2.00000 158 -2.2102 2.00000 159 -1.9453 2.00000 160 -1.9453 2.00000 161 -1.0799 0.00000 162 -1.0799 0.00000 163 0.4033 0.00000 164 0.4033 0.00000 165 1.2320 0.00000 166 1.2320 0.00000 167 1.5726 0.00000 168 1.5726 0.00000 169 1.9075 0.00000 170 1.9075 0.00000 171 2.1626 0.00000 172 2.1626 0.00000 173 2.4833 0.00000 174 2.4833 0.00000 175 2.6453 0.00000 176 2.6453 0.00000 177 2.8987 0.00000 178 2.8987 0.00000 179 3.0047 0.00000 180 3.0047 0.00000 181 3.1043 0.00000 182 3.1043 0.00000 183 3.2293 0.00000 184 3.2293 0.00000 185 3.4315 0.00000 186 3.4315 0.00000 187 3.5941 0.00000 188 3.5941 0.00000 189 3.7223 0.00000 190 3.7223 0.00000 191 3.9216 0.00000 192 3.9216 0.00000 193 4.2764 0.00000 194 4.2764 0.00000 195 4.3778 0.00000 196 4.3778 0.00000 197 4.4904 0.00000 198 4.4904 0.00000 199 4.6121 0.00000 200 4.6121 0.00000 201 4.7794 0.00000 202 4.7794 0.00000 203 4.9306 0.00000 204 4.9306 0.00000 205 4.9998 0.00000 206 4.9998 0.00000 207 5.1985 0.00000 208 5.1985 0.00000 209 5.2249 0.00000 210 5.2249 0.00000 211 5.4482 0.00000 212 5.4482 0.00000 213 5.5253 0.00000 214 5.5253 0.00000 215 5.6169 0.00000 216 5.6169 0.00000 217 5.7110 0.00000 218 5.7110 0.00000 219 5.8420 0.00000 220 5.8420 0.00000 221 5.9189 0.00000 222 5.9189 0.00000 223 5.9812 0.00000 224 5.9812 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5284 2.00000 2 -28.5280 2.00000 3 -26.3512 2.00000 4 -26.3489 2.00000 5 -25.6667 2.00000 6 -25.6524 2.00000 7 -25.5735 2.00000 8 -25.5646 2.00000 9 -25.2219 2.00000 10 -25.2092 2.00000 11 -25.1070 2.00000 12 -25.1061 2.00000 13 -24.6915 2.00000 14 -24.6879 2.00000 15 -24.4460 2.00000 16 -24.4352 2.00000 17 -24.4332 2.00000 18 -24.4318 2.00000 19 -24.2123 2.00000 20 -24.2116 2.00000 21 -24.0844 2.00000 22 -24.0807 2.00000 23 -23.3199 2.00000 24 -23.3055 2.00000 25 -23.1825 2.00000 26 -23.1801 2.00000 27 -22.1782 2.00000 28 -22.1750 2.00000 29 -21.8801 2.00000 30 -21.8687 2.00000 31 -21.5776 2.00000 32 -21.5437 2.00000 33 -21.2735 2.00000 34 -21.2182 2.00000 35 -20.3688 2.00000 36 -20.3320 2.00000 37 -20.2860 2.00000 38 -20.2842 2.00000 39 -20.1018 2.00000 40 -20.0465 2.00000 41 -14.7700 2.00000 42 -14.7262 2.00000 43 -14.2049 2.00000 44 -14.1880 2.00000 45 -13.7448 2.00000 46 -13.7286 2.00000 47 -13.4192 2.00000 48 -13.3670 2.00000 49 -13.0964 2.00000 50 -13.0526 2.00000 51 -12.8171 2.00000 52 -12.7535 2.00000 53 -12.5536 2.00000 54 -12.5522 2.00000 55 -11.8683 2.00000 56 -11.7839 2.00000 57 -11.6928 2.00000 58 -11.6625 2.00000 59 -11.4555 2.00000 60 -11.3275 2.00000 61 -11.3090 2.00000 62 -11.1515 2.00000 63 -10.9905 2.00000 64 -10.9067 2.00000 65 -10.8229 2.00000 66 -10.8207 2.00000 67 -10.7719 2.00000 68 -10.6692 2.00000 69 -10.6097 2.00000 70 -10.4477 2.00000 71 -10.2531 2.00000 72 -10.2272 2.00000 73 -10.0917 2.00000 74 -10.0863 2.00000 75 -10.0429 2.00000 76 -10.0005 2.00000 77 -9.9855 2.00000 78 -9.9503 2.00000 79 -9.7438 2.00000 80 -9.6939 2.00000 81 -9.6927 2.00000 82 -9.6882 2.00000 83 -9.5382 2.00000 84 -9.5296 2.00000 85 -9.0823 2.00000 86 -9.0260 2.00000 87 -8.7575 2.00000 88 -8.7481 2.00000 89 -8.6251 2.00000 90 -8.5619 2.00000 91 -8.3976 2.00000 92 -8.3699 2.00000 93 -8.2969 2.00000 94 -8.2930 2.00000 95 -8.1808 2.00000 96 -8.1781 2.00000 97 -8.1121 2.00000 98 -8.1095 2.00000 99 -8.0672 2.00000 100 -8.0584 2.00000 101 -7.9955 2.00000 102 -7.9798 2.00000 103 -7.8882 2.00000 104 -7.8587 2.00000 105 -7.7806 2.00000 106 -7.7615 2.00000 107 -7.6744 2.00000 108 -7.6643 2.00000 109 -7.5937 2.00000 110 -7.5737 2.00000 111 -7.5643 2.00000 112 -7.4818 2.00000 113 -7.4664 2.00000 114 -7.4205 2.00000 115 -7.1847 2.00000 116 -7.0363 2.00000 117 -6.9887 2.00000 118 -6.7700 2.00000 119 -6.7432 2.00000 120 -6.7267 2.00000 121 -6.6816 2.00000 122 -6.6481 2.00000 123 -6.4750 2.00000 124 -6.3906 2.00000 125 -6.3617 2.00000 126 -6.2881 2.00000 127 -6.2713 2.00000 128 -6.2308 2.00000 129 -6.1903 2.00000 130 -6.1784 2.00000 131 -6.0891 2.00000 132 -6.0801 2.00000 133 -5.4382 2.00000 134 -5.3492 2.00000 135 -5.3070 2.00000 136 -5.2149 2.00000 137 -5.0323 2.00000 138 -4.9747 2.00000 139 -4.8563 2.00000 140 -4.8375 2.00000 141 -4.5451 2.00000 142 -4.4371 2.00000 143 -4.4037 2.00000 144 -4.3368 2.00000 145 -4.2610 2.00000 146 -4.2433 2.00000 147 -3.9490 2.00000 148 -3.9324 2.00000 149 -3.8289 2.00000 150 -3.7509 2.00000 151 -3.7199 2.00000 152 -3.7140 2.00000 153 -3.4980 2.00000 154 -3.4485 2.00000 155 -2.4524 2.00000 156 -2.4116 2.00000 157 -2.2407 2.00000 158 -2.1673 2.00000 159 -1.9540 2.00000 160 -1.9362 2.00000 161 -0.8825 0.00000 162 -0.7456 0.00000 163 0.2234 0.00000 164 0.3119 0.00000 165 0.9370 0.00000 166 1.0748 0.00000 167 1.5306 0.00000 168 1.6875 0.00000 169 2.0532 0.00000 170 2.0917 0.00000 171 2.1690 0.00000 172 2.2991 0.00000 173 2.4619 0.00000 174 2.5633 0.00000 175 2.6557 0.00000 176 2.6680 0.00000 177 2.8175 0.00000 178 2.9217 0.00000 179 3.0039 0.00000 180 3.1155 0.00000 181 3.1371 0.00000 182 3.1614 0.00000 183 3.2511 0.00000 184 3.2583 0.00000 185 3.3373 0.00000 186 3.4410 0.00000 187 3.5716 0.00000 188 3.6043 0.00000 189 3.7054 0.00000 190 3.7057 0.00000 191 3.9048 0.00000 192 3.9223 0.00000 193 4.1596 0.00000 194 4.1665 0.00000 195 4.3197 0.00000 196 4.3981 0.00000 197 4.4982 0.00000 198 4.5090 0.00000 199 4.6636 0.00000 200 4.6910 0.00000 201 4.7967 0.00000 202 4.8464 0.00000 203 4.8492 0.00000 204 4.9731 0.00000 205 4.9902 0.00000 206 5.0058 0.00000 207 5.0586 0.00000 208 5.1898 0.00000 209 5.2433 0.00000 210 5.3467 0.00000 211 5.4075 0.00000 212 5.4823 0.00000 213 5.5951 0.00000 214 5.6042 0.00000 215 5.6485 0.00000 216 5.6549 0.00000 217 5.6935 0.00000 218 5.7165 0.00000 219 5.7666 0.00000 220 5.8406 0.00000 221 5.8775 0.00000 222 5.8883 0.00000 223 5.9367 0.00000 224 6.0055 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.009 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.001 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289014 Edisp (eV): -5.32196 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78935.21941 79348.16227-85860.07641 -398.15892 383.53325 324.02209 Hartree 83718.37963 84055.64588-78097.07249 -203.69450 186.10928 188.57877 E(xc) -1470.76375 -1470.11017 -1473.75328 -0.95521 1.04031 0.87265 Local ************************159592.47050 564.56408 -530.10363 -485.47031 n-local -843.03710 -835.39284 -856.99051 -2.84803 0.76490 1.07340 augment 207.34751 208.64112 219.93384 2.37297 -2.57654 -1.66297 Kinetic 6071.82561 6076.85861 6265.57719 39.00321 -38.58561 -28.29304 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74406 -6.51373 -5.87376 0.09268 -0.10506 -0.01295 ------------------------------------------------------------------------------------- Total 3.15782 0.97377 -3.04627 0.37628 0.07691 -0.89237 in kB 2.72584 0.84056 -2.62955 0.32480 0.06639 -0.77029 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.328E+01 0.121E+01 0.146E+03 -.264E+01 -.749E+00 -.147E+03 -.619E+00 -.486E+00 0.146E+01 0.288E-03 -.103E-04 -.943E-03 0.328E+01 0.121E+01 0.146E+03 -.264E+01 -.749E+00 -.147E+03 -.619E+00 -.486E+00 0.146E+01 0.288E-03 -.103E-04 -.943E-03 -.579E+00 0.994E+00 -.280E+03 0.333E+00 -.159E+01 0.279E+03 0.260E+00 0.614E+00 0.110E+01 0.129E-03 -.226E-04 0.986E-03 -.579E+00 0.994E+00 -.280E+03 0.333E+00 -.159E+01 0.279E+03 0.260E+00 0.614E+00 0.110E+01 0.129E-03 -.226E-04 0.986E-03 -.879E+01 -.646E+01 -.290E+03 0.751E+01 0.801E+01 0.285E+03 0.126E+01 -.153E+01 0.595E+01 -.611E-03 0.101E-03 0.161E-02 0.496E+01 0.293E+01 0.993E+03 -.615E+01 -.580E+01 -.999E+03 0.123E+01 0.292E+01 0.611E+01 -.553E-03 0.123E-02 -.232E-02 -.879E+01 -.646E+01 -.290E+03 0.751E+01 0.801E+01 0.285E+03 0.126E+01 -.153E+01 0.595E+01 -.611E-03 0.101E-03 0.161E-02 0.496E+01 0.293E+01 0.993E+03 -.615E+01 -.580E+01 -.999E+03 0.123E+01 0.292E+01 0.611E+01 -.553E-03 0.123E-02 -.232E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.358E+02 0.220E+02 0.982E+01 0.249E-02 -.954E-03 0.375E-03 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 -.498E-02 0.334E-02 -.333E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.170E+03 -.358E+02 0.220E+02 0.982E+01 0.249E-02 -.954E-03 0.375E-03 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 -.498E-02 0.334E-02 -.333E-02 -.133E+02 -.879E+02 -.863E+03 0.149E+02 0.986E+02 0.893E+03 -.165E+01 -.106E+02 -.304E+02 -.362E-03 0.149E-02 0.161E-02 -.152E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.330E+02 -.421E-02 -.360E-02 -.645E-02 -.133E+02 -.879E+02 -.863E+03 0.149E+02 0.986E+02 0.893E+03 -.165E+01 -.106E+02 -.304E+02 -.362E-03 0.149E-02 0.161E-02 -.152E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.330E+02 -.421E-02 -.360E-02 -.645E-02 0.480E+01 -.205E+03 0.306E+02 -.660E+01 0.246E+03 -.610E+02 0.181E+01 -.411E+02 0.304E+02 -.140E-02 -.993E-04 -.172E-02 0.612E+02 0.988E+02 0.480E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.295E+02 -.302E-02 -.220E-02 0.198E-02 0.480E+01 -.205E+03 0.306E+02 -.660E+01 0.246E+03 -.610E+02 0.181E+01 -.411E+02 0.304E+02 -.140E-02 -.993E-04 -.172E-02 0.612E+02 0.988E+02 0.480E+03 -.661E+02 -.112E+03 -.451E+03 0.495E+01 0.132E+02 -.295E+02 -.302E-02 -.220E-02 0.198E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.265E+02 0.839E+01 0.164E-02 -.404E-03 0.342E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.725E+01 0.284E-03 0.124E-02 -.304E-02 0.176E+03 0.144E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.265E+02 0.839E+01 0.164E-02 -.404E-03 0.342E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.341E+02 -.198E+02 0.725E+01 0.284E-03 0.124E-02 -.304E-02 -.768E+01 -.164E+02 0.198E+03 -.648E+01 0.104E+02 -.233E+03 0.142E+02 0.593E+01 0.354E+02 -.103E-02 -.814E-03 -.186E-02 0.176E+02 0.300E+02 0.598E+03 -.854E+01 -.414E+02 -.571E+03 -.902E+01 0.113E+02 -.264E+02 -.372E-02 0.230E-02 -.163E-02 -.768E+01 -.164E+02 0.198E+03 -.648E+01 0.104E+02 -.233E+03 0.142E+02 0.593E+01 0.354E+02 -.103E-02 -.814E-03 -.186E-02 0.176E+02 0.300E+02 0.598E+03 -.854E+01 -.414E+02 -.571E+03 -.902E+01 0.113E+02 -.264E+02 -.372E-02 0.230E-02 -.163E-02 -.353E+02 0.400E+02 0.937E+02 0.708E+02 -.505E+02 -.739E+02 -.356E+02 0.104E+02 -.198E+02 -.602E-02 0.403E-02 -.349E-02 0.454E+02 -.551E+02 0.737E+03 -.686E+02 0.628E+02 -.725E+03 0.232E+02 -.765E+01 -.111E+02 -.151E-02 -.226E-02 -.869E-03 -.353E+02 0.400E+02 0.937E+02 0.708E+02 -.505E+02 -.739E+02 -.356E+02 0.104E+02 -.198E+02 -.602E-02 0.403E-02 -.349E-02 0.454E+02 -.551E+02 0.737E+03 -.686E+02 0.628E+02 -.725E+03 0.232E+02 -.765E+01 -.111E+02 -.151E-02 -.226E-02 -.869E-03 0.544E+02 -.288E+02 0.173E+03 -.753E+02 0.385E+02 -.142E+03 0.209E+02 -.972E+01 -.306E+02 -.202E-02 -.313E-02 -.862E-03 -.575E+02 -.975E+01 0.518E+03 0.436E+02 -.343E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.910E-03 0.234E-03 -.567E-02 0.544E+02 -.288E+02 0.173E+03 -.753E+02 0.385E+02 -.142E+03 0.209E+02 -.972E+01 -.306E+02 -.202E-02 -.313E-02 -.862E-03 -.575E+02 -.975E+01 0.518E+03 0.436E+02 -.343E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 -.910E-03 0.234E-03 -.567E-02 0.203E+01 -.709E+01 -.759E+03 -.199E+02 0.875E+01 0.787E+03 0.179E+02 -.166E+01 -.281E+02 0.220E-02 0.121E-02 0.386E-02 0.335E+02 0.672E+01 -.109E+04 -.543E+02 0.957E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.348E-02 0.362E-02 0.220E-02 0.203E+01 -.709E+01 -.759E+03 -.199E+02 0.875E+01 0.787E+03 0.179E+02 -.166E+01 -.281E+02 0.220E-02 0.121E-02 0.386E-02 0.335E+02 0.672E+01 -.109E+04 -.543E+02 0.957E+01 0.111E+04 0.207E+02 -.163E+02 -.280E+02 0.348E-02 0.362E-02 0.220E-02 0.271E+01 0.186E+00 -.784E+03 0.140E+02 0.251E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 0.896E-03 0.136E-02 0.326E-02 -.335E+02 0.979E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 0.495E-02 -.275E-02 0.295E-02 0.271E+01 0.186E+00 -.784E+03 0.140E+02 0.251E+01 0.811E+03 -.168E+02 -.268E+01 -.267E+02 0.896E-03 0.136E-02 0.326E-02 -.335E+02 0.979E+01 -.108E+04 0.554E+02 0.783E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 0.495E-02 -.275E-02 0.295E-02 -.333E+02 -.290E+02 -.110E+04 0.606E+02 0.317E+02 0.107E+04 -.273E+02 -.269E+01 0.321E+02 0.104E-01 -.106E-01 0.441E-02 0.550E+01 -.808E+01 -.395E+03 -.421E+01 0.235E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 0.399E-02 -.208E-02 0.332E-02 -.333E+02 -.290E+02 -.110E+04 0.606E+02 0.317E+02 0.107E+04 -.273E+02 -.269E+01 0.321E+02 0.104E-01 -.106E-01 0.441E-02 0.550E+01 -.808E+01 -.395E+03 -.421E+01 0.235E+02 0.419E+03 -.129E+01 -.154E+02 -.247E+02 0.399E-02 -.208E-02 0.332E-02 0.107E+02 -.531E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.507E+01 0.104E-03 -.229E-03 -.267E-03 0.175E+01 0.122E+02 0.173E+03 -.218E-01 -.151E+02 -.177E+03 -.174E+01 0.287E+01 0.444E+01 -.391E-04 -.302E-04 -.600E-03 0.107E+02 -.531E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.507E+01 0.104E-03 -.229E-03 -.267E-03 0.175E+01 0.122E+02 0.173E+03 -.218E-01 -.151E+02 -.177E+03 -.174E+01 0.287E+01 0.444E+01 -.391E-04 -.302E-04 -.600E-03 -.492E+02 0.306E+02 -.516E+01 0.553E+02 -.350E+02 0.854E+01 -.611E+01 0.441E+01 -.337E+01 -.855E-04 0.151E-03 -.219E-03 0.412E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.226E+01 0.141E-03 -.141E-03 -.240E-03 -.492E+02 0.306E+02 -.516E+01 0.553E+02 -.350E+02 0.854E+01 -.611E+01 0.441E+01 -.337E+01 -.855E-04 0.151E-03 -.219E-03 0.412E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.226E+01 0.141E-03 -.141E-03 -.240E-03 0.563E+02 0.502E+02 0.585E+02 -.622E+02 -.551E+02 -.615E+02 0.596E+01 0.493E+01 0.300E+01 -.523E-03 0.419E-04 -.539E-03 -.352E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.331E+00 -.745E-04 -.112E-03 -.241E-03 0.563E+02 0.502E+02 0.585E+02 -.622E+02 -.551E+02 -.615E+02 0.596E+01 0.493E+01 0.300E+01 -.523E-03 0.419E-04 -.539E-03 -.352E+02 -.236E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.331E+00 -.745E-04 -.112E-03 -.241E-03 0.258E+02 -.591E+02 0.219E+02 -.288E+02 0.665E+02 -.225E+02 0.291E+01 -.741E+01 0.548E+00 -.365E-03 0.242E-03 -.411E-03 -.944E+01 0.229E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.647E+00 0.552E+01 0.470E+01 0.281E-04 0.701E-04 -.278E-03 0.258E+02 -.591E+02 0.219E+02 -.288E+02 0.665E+02 -.225E+02 0.291E+01 -.741E+01 0.548E+00 -.365E-03 0.242E-03 -.411E-03 -.944E+01 0.229E+02 0.190E+03 0.101E+02 -.284E+02 -.195E+03 -.647E+00 0.552E+01 0.470E+01 0.281E-04 0.701E-04 -.278E-03 -.686E+02 -.181E+02 0.726E+02 0.759E+02 0.194E+02 -.756E+02 -.730E+01 -.124E+01 0.295E+01 -.510E-04 -.970E-04 -.352E-03 0.556E+00 -.266E+01 0.161E+03 -.388E+01 0.320E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 -.564E-04 0.258E-04 -.732E-03 -.686E+02 -.181E+02 0.726E+02 0.759E+02 0.194E+02 -.756E+02 -.730E+01 -.124E+01 0.295E+01 -.510E-04 -.970E-04 -.352E-03 0.556E+00 -.266E+01 0.161E+03 -.388E+01 0.320E+01 -.166E+03 0.332E+01 -.543E+00 0.467E+01 -.564E-04 0.258E-04 -.732E-03 0.296E+02 0.266E+02 0.822E+02 -.318E+02 -.305E+02 -.860E+02 0.216E+01 0.383E+01 0.383E+01 0.140E-03 -.105E-03 -.786E-04 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 0.275E-03 0.128E-03 -.637E-03 0.296E+02 0.266E+02 0.822E+02 -.318E+02 -.305E+02 -.860E+02 0.216E+01 0.383E+01 0.383E+01 0.140E-03 -.105E-03 -.786E-04 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 0.275E-03 0.128E-03 -.637E-03 0.265E+01 -.209E+02 -.405E+02 -.382E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.571E+01 0.465E-04 0.491E-04 0.244E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.315E+00 0.717E+01 0.254E+01 0.548E-04 -.912E-04 0.143E-03 0.265E+01 -.209E+02 -.405E+02 -.382E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.571E+01 0.465E-04 0.491E-04 0.244E-03 0.162E+02 0.624E+02 -.148E+03 -.165E+02 -.696E+02 0.145E+03 0.315E+00 0.717E+01 0.254E+01 0.548E-04 -.912E-04 0.143E-03 -.496E+02 0.138E+02 -.105E+03 0.559E+02 -.178E+02 0.103E+03 -.625E+01 0.399E+01 0.138E+01 0.980E-04 -.105E-03 0.454E-03 -.509E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.309E+01 -.214E-03 0.119E-03 0.428E-03 -.496E+02 0.138E+02 -.105E+03 0.559E+02 -.178E+02 0.103E+03 -.625E+01 0.399E+01 0.138E+01 0.980E-04 -.105E-03 0.454E-03 -.509E+02 -.200E+02 -.149E+03 0.571E+02 0.225E+02 0.146E+03 -.629E+01 -.245E+01 0.309E+01 -.214E-03 0.119E-03 0.428E-03 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.598E+01 0.400E+01 0.151E+01 0.217E-03 0.326E-03 0.404E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 0.174E-04 -.448E-04 0.358E-03 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.598E+01 0.400E+01 0.151E+01 0.217E-03 0.326E-03 0.404E-03 0.520E+02 -.176E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.316E+01 0.174E-04 -.448E-04 0.358E-03 -.277E+01 -.139E+02 -.478E+02 0.385E+01 0.177E+02 0.426E+02 -.110E+01 -.379E+01 0.522E+01 -.973E-04 -.159E-03 0.681E-03 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.993E-01 0.750E+01 0.209E+01 0.202E-03 0.939E-04 0.508E-03 -.277E+01 -.139E+02 -.478E+02 0.385E+01 0.177E+02 0.426E+02 -.110E+01 -.379E+01 0.522E+01 -.973E-04 -.159E-03 0.681E-03 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.993E-01 0.750E+01 0.209E+01 0.202E-03 0.939E-04 0.508E-03 0.567E+02 -.584E+02 -.208E+03 -.625E+02 0.643E+02 0.209E+03 0.579E+01 -.587E+01 -.186E+01 0.788E-04 0.284E-04 0.379E-03 0.389E+02 0.109E+02 -.333E+01 -.455E+02 -.125E+02 -.772E+00 0.666E+01 0.159E+01 0.406E+01 0.269E-04 -.170E-03 0.195E-03 0.567E+02 -.584E+02 -.208E+03 -.625E+02 0.643E+02 0.209E+03 0.579E+01 -.587E+01 -.186E+01 0.788E-04 0.284E-04 0.379E-03 0.389E+02 0.109E+02 -.333E+01 -.455E+02 -.125E+02 -.772E+00 0.666E+01 0.159E+01 0.406E+01 0.269E-04 -.170E-03 0.195E-03 -.436E+01 0.531E+02 -.247E+03 0.478E+01 -.588E+02 0.253E+03 -.434E+00 0.573E+01 -.620E+01 0.133E-03 0.252E-03 -.346E-03 -.333E+02 0.223E+02 -.610E+01 0.397E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 -.415E-04 -.807E-05 0.377E-03 -.436E+01 0.531E+02 -.247E+03 0.478E+01 -.588E+02 0.253E+03 -.434E+00 0.573E+01 -.620E+01 0.133E-03 0.252E-03 -.346E-03 -.333E+02 0.223E+02 -.610E+01 0.397E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 -.415E-04 -.807E-05 0.377E-03 ----------------------------------------------------------------------------------------------- 0.908E+00 0.354E+02 0.150E+03 0.119E-11 -.224E-12 -.506E-11 -.914E+00 -.354E+02 -.150E+03 0.762E-03 -.170E-01 -.593E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19762 -0.13523 15.13989 0.027343 -0.004960 -0.009831 3.40762 4.81506 15.13989 0.027343 -0.004960 -0.009831 6.92865 9.13758 21.22217 0.011692 0.011518 0.000478 3.32342 4.18729 21.22217 0.011692 0.011518 0.000478 3.23539 8.19345 19.00950 -0.013556 0.013370 0.036620 3.84833 1.50946 12.63259 0.050446 0.040958 -0.008776 6.84062 3.24315 19.00950 -0.013556 0.013370 0.036620 0.24309 6.45975 12.63259 0.050446 0.040958 -0.008776 0.87228 2.45182 18.78936 0.008969 0.007159 -0.006714 6.35591 7.39573 12.30850 -0.001739 -0.009086 0.004350 4.47751 7.40212 18.78936 0.008969 0.007159 -0.006714 2.75068 2.44544 12.30850 -0.001739 -0.009086 0.004350 3.31341 8.73394 20.48502 0.002617 0.000070 -0.019057 3.93640 0.35140 11.77844 -0.002715 -0.007396 0.008986 6.91864 3.78364 20.48502 0.002617 0.000070 -0.019057 0.33117 5.30169 11.77844 -0.002715 -0.007396 0.008986 3.11241 9.34640 18.14729 0.012403 0.018828 -0.013684 3.60110 0.99439 14.10343 -0.001066 -0.014873 0.005913 6.71764 4.39610 18.14729 0.012403 0.018828 -0.013684 -0.00413 5.94469 14.10343 -0.001066 -0.014873 0.005913 2.06859 7.28232 18.94276 -0.019000 -0.016883 -0.000008 5.14999 2.27889 12.70970 -0.024314 -0.016872 0.001814 5.67383 2.33203 18.94276 -0.019000 -0.016883 -0.000008 1.54476 7.22918 12.70970 -0.024314 -0.016872 0.001814 1.14150 0.61792 16.57353 0.015774 -0.008247 0.002239 5.45096 8.78242 14.20952 0.024067 -0.021904 0.042319 4.74674 5.56822 16.57353 0.015774 -0.008247 0.002239 1.84573 3.83213 14.20952 0.024067 -0.021904 0.042319 1.87104 5.13668 16.64219 -0.037887 -0.060544 -0.014013 4.91619 4.60741 13.87995 0.019948 -0.000342 -0.004869 5.47628 0.18639 16.64219 -0.037887 -0.060544 -0.014013 1.31096 9.55770 13.87995 0.019948 -0.000342 -0.004869 0.54749 7.71875 15.88371 0.013616 -0.005347 -0.009909 6.72354 1.88317 14.65531 0.008465 -0.001590 0.023242 4.15273 2.76846 15.88371 0.013616 -0.005347 -0.009909 3.11831 6.83346 14.65531 0.008465 -0.001590 0.023242 1.25288 0.58498 20.65430 -0.005228 -0.007608 0.035250 1.23199 7.87802 21.99181 0.016961 0.012404 -0.013676 4.85811 5.53527 20.65430 -0.005228 -0.007608 0.035250 4.83722 2.92772 21.99181 0.016961 0.012404 -0.013676 1.75381 5.50349 20.75830 -0.041607 0.012391 -0.029830 1.82449 2.91900 21.98063 -0.007539 0.014980 0.003679 5.35905 0.55319 20.75830 -0.041607 0.012391 -0.029830 5.42973 7.86930 21.98063 -0.007539 0.014980 0.003679 3.40647 5.13353 23.14663 0.014249 -0.040309 0.009821 3.29302 3.38860 19.38925 0.003908 -0.000185 0.008586 7.01171 0.18323 23.14663 0.014249 -0.040309 0.009821 6.89826 8.33890 19.38925 0.003908 -0.000185 0.008586 0.93581 1.35008 17.18132 -0.000706 0.002526 0.000937 5.78480 8.24476 13.37633 -0.009725 0.013889 -0.017580 4.54105 6.30037 17.18132 -0.000706 0.002526 0.000937 2.17957 3.29447 13.37633 -0.009725 0.013889 -0.017580 1.86148 0.10732 16.99256 -0.004863 0.004025 -0.005880 4.76633 9.43489 13.91144 -0.007260 0.007353 -0.029744 5.46671 5.05762 16.99256 -0.004863 0.004025 -0.005880 1.16109 4.48460 13.91144 -0.007260 0.007353 -0.029744 1.15692 4.57192 16.28692 0.040602 0.034144 0.017660 5.77202 5.12679 13.91903 -0.019428 0.009145 0.008472 4.76216 9.52222 16.28692 0.040602 0.034144 0.017660 2.16678 0.17649 13.91903 -0.019428 0.009145 0.008472 1.49599 6.04613 16.56355 -0.011697 0.022640 -0.001070 5.01934 3.84018 13.24351 -0.010614 0.000152 -0.002364 5.10122 1.09583 16.56355 -0.011697 0.022640 -0.001070 1.41410 8.79048 13.24351 -0.010614 0.000152 -0.002364 1.45050 7.86781 15.51501 -0.022894 -0.001927 0.006459 6.12342 1.99311 13.81126 -0.019145 -0.006269 -0.017378 5.05573 2.91751 15.51501 -0.022894 -0.001927 0.006459 2.51819 6.94340 13.81126 -0.019145 -0.006269 -0.017378 0.19185 7.03345 15.18162 0.018483 0.004087 0.010644 0.34497 2.36354 14.44641 0.015141 0.001159 0.005355 3.79709 2.08315 15.18162 0.018483 0.004087 0.010644 3.95020 7.31383 14.44641 0.015141 0.001159 0.005355 1.09803 1.17599 19.85563 -0.005518 0.023832 -0.017617 1.19906 6.94502 21.64819 -0.003637 -0.003955 0.003356 4.70326 6.12628 19.85563 -0.005518 0.023832 -0.017617 4.80429 1.99472 21.64819 -0.003637 -0.003955 0.003356 2.07476 0.05856 20.45962 0.021899 -0.018799 -0.007093 2.07629 8.19810 21.56262 -0.033669 -0.011141 0.007150 5.68000 5.00885 20.45962 0.021899 -0.018799 -0.007093 5.68152 3.24781 21.56262 -0.033669 -0.011141 0.007150 0.94296 4.95885 20.54311 0.009894 0.011494 0.001557 0.97622 3.21713 21.55487 0.008137 -0.007726 0.002518 4.54820 0.00855 20.54311 0.009894 0.011494 0.001557 4.58146 8.16742 21.55487 0.008137 -0.007726 0.002518 1.91712 6.09903 19.94406 0.002653 -0.011408 0.015695 1.83318 1.96888 21.70077 -0.007643 -0.021114 -0.006749 5.52235 1.14873 19.94406 0.002653 -0.011408 0.015695 5.43841 6.91918 21.70077 -0.007643 -0.021114 -0.006749 2.73064 5.79217 23.38109 -0.021054 0.027051 -0.013235 2.47288 3.18344 18.88265 -0.006572 -0.005014 -0.005054 6.33587 0.84187 23.38109 -0.021054 0.027051 -0.013235 6.07811 8.13373 18.88265 -0.006572 -0.005014 -0.005054 -0.17229 -0.46372 23.87276 -0.011760 0.013318 -0.000952 0.47505 7.99550 18.90240 0.003570 -0.002991 -0.008017 3.43294 4.48658 23.87276 -0.011760 0.013318 -0.000952 4.08028 3.04520 18.90240 0.003570 -0.002991 -0.008017 ----------------------------------------------------------------------------------- total drift: -0.005136 0.004254 -0.006454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7929895144 eV energy without entropy= -504.7929895142 energy(sigma->0) = -504.79298951 d Force = 0.3637961E-03[-0.156E-04, 0.743E-03] d Energy = 0.3688160E-03-0.502E-05 d Force = 0.1418243E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1418243E+02-0.970E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2117989E-03 (-0.2781415E-01) number of electron 320.0000001 magnetization augmentation part 24.2921266 magnetization free energy = -0.499470818447E+03 energy without entropy= -0.499470818447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5213564E-03 (-0.6010551E-03) number of electron 320.0000001 magnetization augmentation part 24.2915101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8569 0.8569 free energy = -0.499471339804E+03 energy without entropy= -0.499471339804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3337938E-04 (-0.1489740E-04) number of electron 320.0000001 magnetization augmentation part 24.2919817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 0.9829 1.6790 free energy = -0.499471306424E+03 energy without entropy= -0.499471306424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6600505E-05 (-0.1373131E-04) number of electron 320.0000001 magnetization augmentation part 24.2921040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.1485 0.9039 0.9039 free energy = -0.499471299824E+03 energy without entropy= -0.499471299824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1488625E-05 (-0.2553091E-05) number of electron 320.0000001 magnetization augmentation part 24.2921040 magnetization free energy = -0.499471298335E+03 energy without entropy= -0.499471298335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6435 2 -41.6435 3 -44.6163 4 -44.6163 5-100.0890 6 -96.0361 7-100.0890 8 -96.0361 9 -79.8592 10 -75.7018 11 -79.8592 12 -75.7018 13 -80.1836 14 -75.3079 15 -80.1836 16 -75.3079 17 -79.4223 18 -76.1835 19 -79.4223 20 -76.1835 21 -79.7747 22 -75.9362 23 -79.7747 24 -75.9362 25 -78.5529 26 -77.0985 27 -78.5529 28 -77.0985 29 -78.4637 30 -76.6434 31 -78.4637 32 -76.6434 33 -77.5619 34 -77.3058 35 -77.5619 36 -77.3058 37 -80.7607 38 -80.7427 39 -80.7607 40 -80.7427 41 -80.7146 42 -80.5787 43 -80.7146 44 -80.5787 45 -81.6515 46 -79.9063 47 -81.6515 48 -79.9063 49 -42.4921 50 -39.3740 51 -42.4921 52 -39.3740 53 -42.3259 54 -40.5427 55 -42.3259 56 -40.5427 57 -42.3135 58 -39.8424 59 -42.3135 60 -39.8424 61 -41.9485 62 -39.7590 63 -41.9485 64 -39.7590 65 -41.3824 66 -39.7046 67 -41.3824 68 -39.7046 69 -40.0368 70 -41.0334 71 -40.0368 72 -41.0334 73 -43.7675 74 -44.1841 75 -43.7675 76 -44.1841 77 -44.1419 78 -44.1234 79 -44.1419 80 -44.1234 81 -44.0475 82 -44.0860 83 -44.0475 84 -44.0860 85 -43.4574 86 -44.0662 87 -43.4574 88 -44.0662 89 -45.5026 90 -43.3031 91 -45.5026 92 -43.3031 93 -45.4753 94 -43.2514 95 -45.4753 96 -43.2514 E-fermi : -1.7140 XC(G=0): -4.2326 alpha+bet : -3.1374 Fermi energy: -1.7139802112 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5390 2.00000 2 -28.5210 2.00000 3 -26.3550 2.00000 4 -26.3455 2.00000 5 -25.7284 2.00000 6 -25.6311 2.00000 7 -25.5324 2.00000 8 -25.4505 2.00000 9 -25.4284 2.00000 10 -25.1971 2.00000 11 -25.0784 2.00000 12 -25.0302 2.00000 13 -24.6297 2.00000 14 -24.6237 2.00000 15 -24.4487 2.00000 16 -24.4266 2.00000 17 -24.4035 2.00000 18 -24.3837 2.00000 19 -24.3385 2.00000 20 -24.3237 2.00000 21 -24.1476 2.00000 22 -24.0466 2.00000 23 -23.3239 2.00000 24 -23.2981 2.00000 25 -23.1825 2.00000 26 -23.1789 2.00000 27 -22.1854 2.00000 28 -22.1848 2.00000 29 -21.8410 2.00000 30 -21.8339 2.00000 31 -21.6333 2.00000 32 -21.5502 2.00000 33 -21.3054 2.00000 34 -21.1954 2.00000 35 -20.3859 2.00000 36 -20.3254 2.00000 37 -20.2869 2.00000 38 -20.2589 2.00000 39 -20.1201 2.00000 40 -20.0410 2.00000 41 -14.8458 2.00000 42 -14.4541 2.00000 43 -14.2091 2.00000 44 -14.1850 2.00000 45 -13.8663 2.00000 46 -13.7395 2.00000 47 -13.4788 2.00000 48 -13.1470 2.00000 49 -12.9630 2.00000 50 -12.8484 2.00000 51 -12.8409 2.00000 52 -12.8248 2.00000 53 -12.6108 2.00000 54 -12.5790 2.00000 55 -12.0647 2.00000 56 -11.8619 2.00000 57 -11.7848 2.00000 58 -11.6450 2.00000 59 -11.5902 2.00000 60 -11.3367 2.00000 61 -11.3083 2.00000 62 -11.2309 2.00000 63 -11.0506 2.00000 64 -10.8912 2.00000 65 -10.8269 2.00000 66 -10.7239 2.00000 67 -10.7188 2.00000 68 -10.7015 2.00000 69 -10.5935 2.00000 70 -10.4864 2.00000 71 -10.4102 2.00000 72 -10.2505 2.00000 73 -10.1780 2.00000 74 -10.0626 2.00000 75 -10.0403 2.00000 76 -10.0260 2.00000 77 -9.9865 2.00000 78 -9.7824 2.00000 79 -9.7638 2.00000 80 -9.7555 2.00000 81 -9.7411 2.00000 82 -9.6192 2.00000 83 -9.6131 2.00000 84 -9.4844 2.00000 85 -9.1756 2.00000 86 -8.8879 2.00000 87 -8.7305 2.00000 88 -8.6914 2.00000 89 -8.5162 2.00000 90 -8.4889 2.00000 91 -8.4875 2.00000 92 -8.3644 2.00000 93 -8.3624 2.00000 94 -8.3229 2.00000 95 -8.2205 2.00000 96 -8.1757 2.00000 97 -8.1014 2.00000 98 -8.0957 2.00000 99 -7.9860 2.00000 100 -7.9742 2.00000 101 -7.9151 2.00000 102 -7.9109 2.00000 103 -7.9029 2.00000 104 -7.8473 2.00000 105 -7.8251 2.00000 106 -7.8250 2.00000 107 -7.7579 2.00000 108 -7.7481 2.00000 109 -7.7306 2.00000 110 -7.5345 2.00000 111 -7.5277 2.00000 112 -7.4932 2.00000 113 -7.4667 2.00000 114 -7.3216 2.00000 115 -7.1507 2.00000 116 -6.9479 2.00000 117 -6.8060 2.00000 118 -6.7846 2.00000 119 -6.7719 2.00000 120 -6.7292 2.00000 121 -6.7166 2.00000 122 -6.6841 2.00000 123 -6.4985 2.00000 124 -6.4978 2.00000 125 -6.3446 2.00000 126 -6.3299 2.00000 127 -6.2422 2.00000 128 -6.2387 2.00000 129 -6.1906 2.00000 130 -6.0583 2.00000 131 -6.0492 2.00000 132 -5.9888 2.00000 133 -5.3891 2.00000 134 -5.3432 2.00000 135 -5.3317 2.00000 136 -5.2289 2.00000 137 -5.0569 2.00000 138 -4.9959 2.00000 139 -4.8635 2.00000 140 -4.7704 2.00000 141 -4.5216 2.00000 142 -4.4922 2.00000 143 -4.4400 2.00000 144 -4.2906 2.00000 145 -4.2742 2.00000 146 -4.1673 2.00000 147 -3.9352 2.00000 148 -3.9100 2.00000 149 -3.8086 2.00000 150 -3.8081 2.00000 151 -3.7035 2.00000 152 -3.6880 2.00000 153 -3.5574 2.00000 154 -3.4289 2.00000 155 -2.4693 2.00000 156 -2.4080 2.00000 157 -2.2599 2.00000 158 -2.1559 2.00000 159 -1.9512 2.00000 160 -1.9258 2.00000 161 -1.5053 0.00000 162 -0.2796 0.00000 163 -0.0040 0.00000 164 0.3649 0.00000 165 1.0218 0.00000 166 1.2491 0.00000 167 1.5182 0.00000 168 1.8400 0.00000 169 1.9584 0.00000 170 1.9806 0.00000 171 1.9881 0.00000 172 2.2475 0.00000 173 2.4531 0.00000 174 2.4960 0.00000 175 2.6792 0.00000 176 2.7629 0.00000 177 2.8675 0.00000 178 2.9417 0.00000 179 2.9856 0.00000 180 3.0079 0.00000 181 3.0196 0.00000 182 3.1696 0.00000 183 3.2029 0.00000 184 3.2915 0.00000 185 3.3935 0.00000 186 3.4621 0.00000 187 3.5432 0.00000 188 3.7335 0.00000 189 3.7528 0.00000 190 3.7982 0.00000 191 3.8033 0.00000 192 3.9392 0.00000 193 4.1132 0.00000 194 4.1227 0.00000 195 4.1504 0.00000 196 4.2039 0.00000 197 4.2686 0.00000 198 4.4620 0.00000 199 4.5132 0.00000 200 4.5999 0.00000 201 4.7198 0.00000 202 4.9772 0.00000 203 4.9805 0.00000 204 5.0429 0.00000 205 5.1626 0.00000 206 5.2324 0.00000 207 5.2775 0.00000 208 5.2876 0.00000 209 5.3259 0.00000 210 5.3526 0.00000 211 5.4674 0.00000 212 5.5015 0.00000 213 5.5506 0.00000 214 5.5786 0.00000 215 5.6461 0.00000 216 5.6527 0.00000 217 5.7498 0.00000 218 5.7910 0.00000 219 5.8081 0.00000 220 5.8594 0.00000 221 5.8870 0.00000 222 5.9554 0.00000 223 5.9763 0.00000 224 6.0608 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5324 2.00000 2 -28.5234 2.00000 3 -26.3522 2.00000 4 -26.3475 2.00000 5 -25.7096 2.00000 6 -25.6631 2.00000 7 -25.5085 2.00000 8 -25.4694 2.00000 9 -25.3815 2.00000 10 -25.2667 2.00000 11 -25.0707 2.00000 12 -25.0478 2.00000 13 -24.6857 2.00000 14 -24.6739 2.00000 15 -24.4474 2.00000 16 -24.4421 2.00000 17 -24.4332 2.00000 18 -24.4311 2.00000 19 -24.2250 2.00000 20 -24.1961 2.00000 21 -24.1264 2.00000 22 -24.0521 2.00000 23 -23.3190 2.00000 24 -23.3060 2.00000 25 -23.1812 2.00000 26 -23.1795 2.00000 27 -22.1822 2.00000 28 -22.1816 2.00000 29 -21.8695 2.00000 30 -21.8689 2.00000 31 -21.5881 2.00000 32 -21.5463 2.00000 33 -21.2699 2.00000 34 -21.2178 2.00000 35 -20.3666 2.00000 36 -20.3319 2.00000 37 -20.2937 2.00000 38 -20.2838 2.00000 39 -20.0937 2.00000 40 -20.0546 2.00000 41 -14.8188 2.00000 42 -14.6438 2.00000 43 -14.2033 2.00000 44 -14.1908 2.00000 45 -13.8706 2.00000 46 -13.7922 2.00000 47 -13.3375 2.00000 48 -13.2731 2.00000 49 -13.0940 2.00000 50 -13.0389 2.00000 51 -12.7876 2.00000 52 -12.7636 2.00000 53 -12.5784 2.00000 54 -12.5154 2.00000 55 -11.9821 2.00000 56 -11.9349 2.00000 57 -11.6083 2.00000 58 -11.5305 2.00000 59 -11.4997 2.00000 60 -11.2893 2.00000 61 -11.2612 2.00000 62 -11.2443 2.00000 63 -10.9963 2.00000 64 -10.8986 2.00000 65 -10.8273 2.00000 66 -10.7827 2.00000 67 -10.7534 2.00000 68 -10.6498 2.00000 69 -10.5787 2.00000 70 -10.4936 2.00000 71 -10.3012 2.00000 72 -10.2301 2.00000 73 -10.1132 2.00000 74 -10.0854 2.00000 75 -10.0462 2.00000 76 -10.0064 2.00000 77 -9.9788 2.00000 78 -9.9771 2.00000 79 -9.7768 2.00000 80 -9.7612 2.00000 81 -9.6987 2.00000 82 -9.5938 2.00000 83 -9.5559 2.00000 84 -9.4542 2.00000 85 -9.1302 2.00000 86 -8.8900 2.00000 87 -8.8177 2.00000 88 -8.7156 2.00000 89 -8.5809 2.00000 90 -8.5535 2.00000 91 -8.3951 2.00000 92 -8.3657 2.00000 93 -8.3263 2.00000 94 -8.2929 2.00000 95 -8.2169 2.00000 96 -8.1408 2.00000 97 -8.1094 2.00000 98 -8.1021 2.00000 99 -8.0658 2.00000 100 -8.0379 2.00000 101 -8.0197 2.00000 102 -7.9796 2.00000 103 -7.9420 2.00000 104 -7.8381 2.00000 105 -7.8210 2.00000 106 -7.7686 2.00000 107 -7.7517 2.00000 108 -7.7091 2.00000 109 -7.6611 2.00000 110 -7.5466 2.00000 111 -7.5116 2.00000 112 -7.5075 2.00000 113 -7.4679 2.00000 114 -7.4614 2.00000 115 -7.0823 2.00000 116 -7.0362 2.00000 117 -6.8330 2.00000 118 -6.8227 2.00000 119 -6.7407 2.00000 120 -6.7224 2.00000 121 -6.6958 2.00000 122 -6.6497 2.00000 123 -6.4291 2.00000 124 -6.4145 2.00000 125 -6.3517 2.00000 126 -6.3398 2.00000 127 -6.2916 2.00000 128 -6.2131 2.00000 129 -6.1888 2.00000 130 -6.1677 2.00000 131 -6.1010 2.00000 132 -6.0769 2.00000 133 -5.4072 2.00000 134 -5.3768 2.00000 135 -5.3185 2.00000 136 -5.2374 2.00000 137 -5.0312 2.00000 138 -4.9959 2.00000 139 -4.8453 2.00000 140 -4.8055 2.00000 141 -4.5129 2.00000 142 -4.5092 2.00000 143 -4.3787 2.00000 144 -4.3185 2.00000 145 -4.2801 2.00000 146 -4.2415 2.00000 147 -3.9475 2.00000 148 -3.9414 2.00000 149 -3.7918 2.00000 150 -3.7752 2.00000 151 -3.7072 2.00000 152 -3.7062 2.00000 153 -3.5156 2.00000 154 -3.4513 2.00000 155 -2.4404 2.00000 156 -2.4113 2.00000 157 -2.2305 2.00000 158 -2.1791 2.00000 159 -1.9518 2.00000 160 -1.9398 2.00000 161 -1.1567 0.00000 162 -0.4424 0.00000 163 0.3402 0.00000 164 0.4648 0.00000 165 0.7359 0.00000 166 1.1839 0.00000 167 1.4891 0.00000 168 1.6406 0.00000 169 1.8099 0.00000 170 1.8509 0.00000 171 2.1839 0.00000 172 2.3400 0.00000 173 2.4700 0.00000 174 2.4773 0.00000 175 2.5863 0.00000 176 2.7290 0.00000 177 2.7821 0.00000 178 2.9075 0.00000 179 3.0767 0.00000 180 3.0849 0.00000 181 3.1252 0.00000 182 3.1596 0.00000 183 3.2993 0.00000 184 3.3754 0.00000 185 3.3855 0.00000 186 3.4836 0.00000 187 3.5221 0.00000 188 3.6627 0.00000 189 3.7847 0.00000 190 3.8253 0.00000 191 3.9017 0.00000 192 4.0333 0.00000 193 4.1953 0.00000 194 4.2475 0.00000 195 4.3044 0.00000 196 4.3661 0.00000 197 4.4318 0.00000 198 4.5174 0.00000 199 4.6209 0.00000 200 4.6349 0.00000 201 4.8054 0.00000 202 4.8068 0.00000 203 4.8752 0.00000 204 4.9942 0.00000 205 5.0265 0.00000 206 5.1091 0.00000 207 5.1395 0.00000 208 5.2205 0.00000 209 5.2885 0.00000 210 5.4007 0.00000 211 5.4243 0.00000 212 5.4761 0.00000 213 5.5465 0.00000 214 5.5688 0.00000 215 5.6512 0.00000 216 5.6632 0.00000 217 5.7453 0.00000 218 5.7913 0.00000 219 5.8014 0.00000 220 5.8393 0.00000 221 5.9053 0.00000 222 5.9302 0.00000 223 6.0227 0.00000 224 6.0337 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5301 2.00000 2 -28.5301 2.00000 3 -26.3502 2.00000 4 -26.3502 2.00000 5 -25.6745 2.00000 6 -25.6745 2.00000 7 -25.5492 2.00000 8 -25.5492 2.00000 9 -25.2296 2.00000 10 -25.2296 2.00000 11 -25.0902 2.00000 12 -25.0902 2.00000 13 -24.6253 2.00000 14 -24.6253 2.00000 15 -24.4377 2.00000 16 -24.4377 2.00000 17 -24.3933 2.00000 18 -24.3933 2.00000 19 -24.3314 2.00000 20 -24.3314 2.00000 21 -24.0929 2.00000 22 -24.0929 2.00000 23 -23.3115 2.00000 24 -23.3115 2.00000 25 -23.1807 2.00000 26 -23.1807 2.00000 27 -22.1851 2.00000 28 -22.1851 2.00000 29 -21.8387 2.00000 30 -21.8387 2.00000 31 -21.5898 2.00000 32 -21.5898 2.00000 33 -21.2546 2.00000 34 -21.2546 2.00000 35 -20.3516 2.00000 36 -20.3516 2.00000 37 -20.2723 2.00000 38 -20.2723 2.00000 39 -20.0815 2.00000 40 -20.0815 2.00000 41 -14.7013 2.00000 42 -14.7013 2.00000 43 -14.1970 2.00000 44 -14.1970 2.00000 45 -13.6309 2.00000 46 -13.6309 2.00000 47 -13.4494 2.00000 48 -13.4494 2.00000 49 -12.9133 2.00000 50 -12.9133 2.00000 51 -12.8227 2.00000 52 -12.8227 2.00000 53 -12.6373 2.00000 54 -12.6373 2.00000 55 -11.9175 2.00000 56 -11.9175 2.00000 57 -11.6555 2.00000 58 -11.6555 2.00000 59 -11.4932 2.00000 60 -11.4932 2.00000 61 -11.2933 2.00000 62 -11.2933 2.00000 63 -10.9404 2.00000 64 -10.9404 2.00000 65 -10.7912 2.00000 66 -10.7912 2.00000 67 -10.7579 2.00000 68 -10.7579 2.00000 69 -10.5756 2.00000 70 -10.5756 2.00000 71 -10.3070 2.00000 72 -10.3070 2.00000 73 -10.0972 2.00000 74 -10.0972 2.00000 75 -10.0317 2.00000 76 -10.0317 2.00000 77 -9.8425 2.00000 78 -9.8425 2.00000 79 -9.7393 2.00000 80 -9.7393 2.00000 81 -9.7106 2.00000 82 -9.7106 2.00000 83 -9.5725 2.00000 84 -9.5725 2.00000 85 -8.9975 2.00000 86 -8.9975 2.00000 87 -8.7089 2.00000 88 -8.7089 2.00000 89 -8.5153 2.00000 90 -8.5153 2.00000 91 -8.4568 2.00000 92 -8.4568 2.00000 93 -8.3319 2.00000 94 -8.3319 2.00000 95 -8.1637 2.00000 96 -8.1637 2.00000 97 -8.1043 2.00000 98 -8.1043 2.00000 99 -8.0241 2.00000 100 -8.0241 2.00000 101 -7.9633 2.00000 102 -7.9633 2.00000 103 -7.8556 2.00000 104 -7.8556 2.00000 105 -7.7670 2.00000 106 -7.7670 2.00000 107 -7.7367 2.00000 108 -7.7367 2.00000 109 -7.5752 2.00000 110 -7.5752 2.00000 111 -7.4954 2.00000 112 -7.4954 2.00000 113 -7.4632 2.00000 114 -7.4632 2.00000 115 -7.0978 2.00000 116 -7.0978 2.00000 117 -6.8795 2.00000 118 -6.8795 2.00000 119 -6.7155 2.00000 120 -6.7155 2.00000 121 -6.6847 2.00000 122 -6.6847 2.00000 123 -6.4513 2.00000 124 -6.4513 2.00000 125 -6.3182 2.00000 126 -6.3182 2.00000 127 -6.2181 2.00000 128 -6.2181 2.00000 129 -6.1589 2.00000 130 -6.1589 2.00000 131 -6.0254 2.00000 132 -6.0254 2.00000 133 -5.3394 2.00000 134 -5.3394 2.00000 135 -5.2785 2.00000 136 -5.2785 2.00000 137 -5.0392 2.00000 138 -5.0392 2.00000 139 -4.8097 2.00000 140 -4.8097 2.00000 141 -4.4957 2.00000 142 -4.4957 2.00000 143 -4.3413 2.00000 144 -4.3413 2.00000 145 -4.2696 2.00000 146 -4.2696 2.00000 147 -3.9367 2.00000 148 -3.9367 2.00000 149 -3.7772 2.00000 150 -3.7772 2.00000 151 -3.7259 2.00000 152 -3.7259 2.00000 153 -3.4865 2.00000 154 -3.4865 2.00000 155 -2.4304 2.00000 156 -2.4304 2.00000 157 -2.2077 2.00000 158 -2.2077 2.00000 159 -1.9440 2.00000 160 -1.9440 2.00000 161 -1.0796 0.00000 162 -1.0796 0.00000 163 0.4037 0.00000 164 0.4037 0.00000 165 1.2321 0.00000 166 1.2321 0.00000 167 1.5730 0.00000 168 1.5730 0.00000 169 1.9090 0.00000 170 1.9090 0.00000 171 2.1636 0.00000 172 2.1636 0.00000 173 2.4837 0.00000 174 2.4837 0.00000 175 2.6478 0.00000 176 2.6478 0.00000 177 2.8993 0.00000 178 2.8993 0.00000 179 3.0042 0.00000 180 3.0042 0.00000 181 3.1037 0.00000 182 3.1037 0.00000 183 3.2294 0.00000 184 3.2294 0.00000 185 3.4325 0.00000 186 3.4325 0.00000 187 3.5952 0.00000 188 3.5952 0.00000 189 3.7235 0.00000 190 3.7235 0.00000 191 3.9220 0.00000 192 3.9220 0.00000 193 4.2778 0.00000 194 4.2778 0.00000 195 4.3827 0.00000 196 4.3827 0.00000 197 4.4930 0.00000 198 4.4930 0.00000 199 4.6125 0.00000 200 4.6125 0.00000 201 4.7801 0.00000 202 4.7801 0.00000 203 4.9310 0.00000 204 4.9310 0.00000 205 5.0012 0.00000 206 5.0012 0.00000 207 5.2002 0.00000 208 5.2002 0.00000 209 5.2281 0.00000 210 5.2281 0.00000 211 5.4497 0.00000 212 5.4497 0.00000 213 5.5253 0.00000 214 5.5253 0.00000 215 5.6172 0.00000 216 5.6172 0.00000 217 5.7139 0.00000 218 5.7139 0.00000 219 5.8443 0.00000 220 5.8443 0.00000 221 5.9219 0.00000 222 5.9219 0.00000 223 5.9840 0.00000 224 5.9840 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5280 2.00000 2 -28.5277 2.00000 3 -26.3509 2.00000 4 -26.3486 2.00000 5 -25.6684 2.00000 6 -25.6539 2.00000 7 -25.5744 2.00000 8 -25.5651 2.00000 9 -25.2237 2.00000 10 -25.2105 2.00000 11 -25.1079 2.00000 12 -25.1076 2.00000 13 -24.6911 2.00000 14 -24.6874 2.00000 15 -24.4445 2.00000 16 -24.4377 2.00000 17 -24.4360 2.00000 18 -24.4304 2.00000 19 -24.2123 2.00000 20 -24.2116 2.00000 21 -24.0856 2.00000 22 -24.0821 2.00000 23 -23.3194 2.00000 24 -23.3050 2.00000 25 -23.1820 2.00000 26 -23.1796 2.00000 27 -22.1837 2.00000 28 -22.1802 2.00000 29 -21.8773 2.00000 30 -21.8662 2.00000 31 -21.5775 2.00000 32 -21.5442 2.00000 33 -21.2750 2.00000 34 -21.2202 2.00000 35 -20.3682 2.00000 36 -20.3325 2.00000 37 -20.2882 2.00000 38 -20.2867 2.00000 39 -20.1012 2.00000 40 -20.0473 2.00000 41 -14.7710 2.00000 42 -14.7269 2.00000 43 -14.2054 2.00000 44 -14.1885 2.00000 45 -13.7462 2.00000 46 -13.7299 2.00000 47 -13.4208 2.00000 48 -13.3678 2.00000 49 -13.0973 2.00000 50 -13.0536 2.00000 51 -12.8182 2.00000 52 -12.7544 2.00000 53 -12.5540 2.00000 54 -12.5518 2.00000 55 -11.8686 2.00000 56 -11.7840 2.00000 57 -11.6928 2.00000 58 -11.6629 2.00000 59 -11.4564 2.00000 60 -11.3278 2.00000 61 -11.3091 2.00000 62 -11.1520 2.00000 63 -10.9900 2.00000 64 -10.9057 2.00000 65 -10.8216 2.00000 66 -10.8199 2.00000 67 -10.7704 2.00000 68 -10.6695 2.00000 69 -10.6103 2.00000 70 -10.4483 2.00000 71 -10.2540 2.00000 72 -10.2283 2.00000 73 -10.0927 2.00000 74 -10.0871 2.00000 75 -10.0435 2.00000 76 -10.0009 2.00000 77 -9.9864 2.00000 78 -9.9508 2.00000 79 -9.7437 2.00000 80 -9.6938 2.00000 81 -9.6929 2.00000 82 -9.6876 2.00000 83 -9.5399 2.00000 84 -9.5295 2.00000 85 -9.0822 2.00000 86 -9.0257 2.00000 87 -8.7583 2.00000 88 -8.7485 2.00000 89 -8.6254 2.00000 90 -8.5616 2.00000 91 -8.3978 2.00000 92 -8.3702 2.00000 93 -8.2975 2.00000 94 -8.2934 2.00000 95 -8.1809 2.00000 96 -8.1785 2.00000 97 -8.1126 2.00000 98 -8.1102 2.00000 99 -8.0676 2.00000 100 -8.0580 2.00000 101 -7.9952 2.00000 102 -7.9802 2.00000 103 -7.8890 2.00000 104 -7.8586 2.00000 105 -7.7814 2.00000 106 -7.7627 2.00000 107 -7.6751 2.00000 108 -7.6644 2.00000 109 -7.5936 2.00000 110 -7.5748 2.00000 111 -7.5638 2.00000 112 -7.4823 2.00000 113 -7.4664 2.00000 114 -7.4202 2.00000 115 -7.1853 2.00000 116 -7.0367 2.00000 117 -6.9888 2.00000 118 -6.7699 2.00000 119 -6.7432 2.00000 120 -6.7265 2.00000 121 -6.6816 2.00000 122 -6.6486 2.00000 123 -6.4742 2.00000 124 -6.3909 2.00000 125 -6.3619 2.00000 126 -6.2880 2.00000 127 -6.2716 2.00000 128 -6.2307 2.00000 129 -6.1898 2.00000 130 -6.1784 2.00000 131 -6.0890 2.00000 132 -6.0802 2.00000 133 -5.4378 2.00000 134 -5.3490 2.00000 135 -5.3063 2.00000 136 -5.2142 2.00000 137 -5.0342 2.00000 138 -4.9773 2.00000 139 -4.8560 2.00000 140 -4.8373 2.00000 141 -4.5448 2.00000 142 -4.4370 2.00000 143 -4.4034 2.00000 144 -4.3374 2.00000 145 -4.2617 2.00000 146 -4.2434 2.00000 147 -3.9489 2.00000 148 -3.9329 2.00000 149 -3.8286 2.00000 150 -3.7502 2.00000 151 -3.7203 2.00000 152 -3.7144 2.00000 153 -3.4983 2.00000 154 -3.4497 2.00000 155 -2.4510 2.00000 156 -2.4106 2.00000 157 -2.2385 2.00000 158 -2.1649 2.00000 159 -1.9526 2.00000 160 -1.9349 2.00000 161 -0.8819 0.00000 162 -0.7460 0.00000 163 0.2243 0.00000 164 0.3114 0.00000 165 0.9392 0.00000 166 1.0747 0.00000 167 1.5300 0.00000 168 1.6878 0.00000 169 2.0536 0.00000 170 2.0933 0.00000 171 2.1713 0.00000 172 2.2976 0.00000 173 2.4619 0.00000 174 2.5635 0.00000 175 2.6589 0.00000 176 2.6686 0.00000 177 2.8191 0.00000 178 2.9231 0.00000 179 3.0039 0.00000 180 3.1149 0.00000 181 3.1354 0.00000 182 3.1649 0.00000 183 3.2510 0.00000 184 3.2599 0.00000 185 3.3368 0.00000 186 3.4413 0.00000 187 3.5710 0.00000 188 3.6051 0.00000 189 3.7057 0.00000 190 3.7085 0.00000 191 3.9083 0.00000 192 3.9275 0.00000 193 4.1615 0.00000 194 4.1688 0.00000 195 4.3217 0.00000 196 4.3990 0.00000 197 4.5009 0.00000 198 4.5123 0.00000 199 4.6672 0.00000 200 4.6918 0.00000 201 4.7978 0.00000 202 4.8511 0.00000 203 4.8513 0.00000 204 4.9753 0.00000 205 4.9881 0.00000 206 5.0076 0.00000 207 5.0584 0.00000 208 5.1914 0.00000 209 5.2439 0.00000 210 5.3487 0.00000 211 5.4078 0.00000 212 5.4845 0.00000 213 5.5986 0.00000 214 5.6057 0.00000 215 5.6506 0.00000 216 5.6558 0.00000 217 5.6969 0.00000 218 5.7169 0.00000 219 5.7665 0.00000 220 5.8421 0.00000 221 5.8782 0.00000 222 5.8870 0.00000 223 5.9404 0.00000 224 6.0069 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.013 -0.043 0.017 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.013 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.001 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.017 -0.001 0.004 -0.010 0.118 -0.001 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.017 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289012 Edisp (eV): -5.32234 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78944.25255 79356.92330-85868.88487 -397.46463 383.49424 323.92819 Hartree 83726.90886 84063.97507-78105.31534 -203.59086 186.00512 188.51064 E(xc) -1470.77773 -1470.12399 -1473.76724 -0.95361 1.03956 0.87396 Local ************************159609.46933 563.94228 -529.94265 -485.27906 n-local -843.06011 -835.39584 -857.00705 -2.84575 0.77478 1.06747 augment 207.35642 208.64312 219.94463 2.36463 -2.57512 -1.66477 Kinetic 6071.93022 6076.83285 6265.70181 38.87784 -38.57925 -28.32015 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74430 -6.51544 -5.87506 0.09299 -0.10493 -0.01255 ------------------------------------------------------------------------------------- Total 3.25800 0.95757 -2.99514 0.42288 0.11175 -0.89627 in kB 2.81232 0.82658 -2.58541 0.36503 0.09646 -0.77366 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.330E+01 0.117E+01 0.146E+03 -.266E+01 -.709E+00 -.147E+03 -.626E+00 -.481E+00 0.147E+01 -.996E-04 -.655E-04 0.250E-03 0.330E+01 0.117E+01 0.146E+03 -.266E+01 -.709E+00 -.147E+03 -.626E+00 -.481E+00 0.147E+01 -.996E-04 -.655E-04 0.250E-03 -.580E+00 0.101E+01 -.280E+03 0.335E+00 -.160E+01 0.279E+03 0.257E+00 0.616E+00 0.110E+01 0.628E-05 -.924E-05 -.702E-04 -.580E+00 0.101E+01 -.280E+03 0.335E+00 -.160E+01 0.279E+03 0.257E+00 0.616E+00 0.110E+01 0.628E-05 -.924E-05 -.702E-04 -.859E+01 -.638E+01 -.290E+03 0.732E+01 0.794E+01 0.285E+03 0.125E+01 -.154E+01 0.594E+01 0.541E-06 0.513E-04 0.170E-02 0.491E+01 0.291E+01 0.993E+03 -.610E+01 -.579E+01 -.999E+03 0.122E+01 0.292E+01 0.611E+01 0.204E-02 -.511E-03 0.589E-03 -.859E+01 -.638E+01 -.290E+03 0.732E+01 0.794E+01 0.285E+03 0.125E+01 -.154E+01 0.594E+01 0.541E-06 0.513E-04 0.170E-02 0.491E+01 0.291E+01 0.993E+03 -.610E+01 -.579E+01 -.999E+03 0.122E+01 0.292E+01 0.611E+01 0.204E-02 -.511E-03 0.589E-03 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.983E+01 -.641E-03 0.644E-03 0.174E-02 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 0.369E-02 -.262E-02 0.115E-02 -.188E+03 0.110E+03 -.180E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.983E+01 -.641E-03 0.644E-03 0.174E-02 0.212E+03 -.144E+03 0.114E+04 -.245E+03 0.169E+03 -.115E+04 0.334E+02 -.256E+02 0.190E+02 0.369E-02 -.262E-02 0.115E-02 -.132E+02 -.879E+02 -.863E+03 0.149E+02 0.986E+02 0.894E+03 -.165E+01 -.107E+02 -.304E+02 0.473E-03 -.701E-03 0.793E-03 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.330E+02 0.164E-02 0.233E-02 0.274E-02 -.132E+02 -.879E+02 -.863E+03 0.149E+02 0.986E+02 0.894E+03 -.165E+01 -.107E+02 -.304E+02 0.473E-03 -.701E-03 0.793E-03 -.153E+02 0.234E+03 0.125E+04 0.184E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.330E+02 0.164E-02 0.233E-02 0.274E-02 0.470E+01 -.205E+03 0.304E+02 -.646E+01 0.246E+03 -.609E+02 0.177E+01 -.411E+02 0.304E+02 0.848E-03 0.964E-03 0.204E-02 0.612E+02 0.989E+02 0.480E+03 -.662E+02 -.112E+03 -.451E+03 0.496E+01 0.132E+02 -.295E+02 0.850E-03 0.126E-02 -.256E-02 0.470E+01 -.205E+03 0.304E+02 -.646E+01 0.246E+03 -.609E+02 0.177E+01 -.411E+02 0.304E+02 0.848E-03 0.964E-03 0.204E-02 0.612E+02 0.989E+02 0.480E+03 -.662E+02 -.112E+03 -.451E+03 0.496E+01 0.132E+02 -.295E+02 0.850E-03 0.126E-02 -.256E-02 0.176E+03 0.143E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.841E+01 -.216E-02 -.877E-03 0.658E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.726E+01 -.148E-02 -.130E-02 -.381E-03 0.176E+03 0.143E+03 -.232E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.841E+01 -.216E-02 -.877E-03 0.658E-03 -.232E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.726E+01 -.148E-02 -.130E-02 -.381E-03 -.777E+01 -.164E+02 0.198E+03 -.638E+01 0.105E+02 -.234E+03 0.141E+02 0.592E+01 0.354E+02 0.121E-02 -.238E-03 0.111E-02 0.176E+02 0.300E+02 0.598E+03 -.861E+01 -.413E+02 -.571E+03 -.902E+01 0.113E+02 -.264E+02 0.265E-02 -.182E-02 0.947E-03 -.777E+01 -.164E+02 0.198E+03 -.638E+01 0.105E+02 -.234E+03 0.141E+02 0.592E+01 0.354E+02 0.121E-02 -.238E-03 0.111E-02 0.176E+02 0.300E+02 0.598E+03 -.861E+01 -.413E+02 -.571E+03 -.902E+01 0.113E+02 -.264E+02 0.265E-02 -.182E-02 0.947E-03 -.352E+02 0.400E+02 0.937E+02 0.708E+02 -.504E+02 -.739E+02 -.356E+02 0.104E+02 -.198E+02 0.181E-02 -.523E-02 0.173E-02 0.454E+02 -.551E+02 0.737E+03 -.686E+02 0.628E+02 -.726E+03 0.232E+02 -.769E+01 -.111E+02 0.130E-02 0.154E-02 -.548E-03 -.352E+02 0.400E+02 0.937E+02 0.708E+02 -.504E+02 -.739E+02 -.356E+02 0.104E+02 -.198E+02 0.181E-02 -.523E-02 0.173E-02 0.454E+02 -.551E+02 0.737E+03 -.686E+02 0.628E+02 -.726E+03 0.232E+02 -.769E+01 -.111E+02 0.130E-02 0.154E-02 -.548E-03 0.544E+02 -.288E+02 0.173E+03 -.753E+02 0.386E+02 -.142E+03 0.209E+02 -.975E+01 -.306E+02 0.135E-02 0.183E-02 -.129E-03 -.574E+02 -.981E+01 0.517E+03 0.436E+02 -.337E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.928E-03 -.113E-03 0.221E-02 0.544E+02 -.288E+02 0.173E+03 -.753E+02 0.386E+02 -.142E+03 0.209E+02 -.975E+01 -.306E+02 0.135E-02 0.183E-02 -.129E-03 -.574E+02 -.981E+01 0.517E+03 0.436E+02 -.337E+01 -.491E+03 0.139E+02 0.132E+02 -.265E+02 0.928E-03 -.113E-03 0.221E-02 0.201E+01 -.718E+01 -.759E+03 -.199E+02 0.885E+01 0.787E+03 0.179E+02 -.165E+01 -.281E+02 -.172E-02 -.134E-02 0.704E-03 0.337E+02 0.673E+01 -.109E+04 -.544E+02 0.953E+01 0.111E+04 0.208E+02 -.163E+02 -.280E+02 -.113E-02 -.136E-02 -.781E-03 0.201E+01 -.718E+01 -.759E+03 -.199E+02 0.885E+01 0.787E+03 0.179E+02 -.165E+01 -.281E+02 -.172E-02 -.134E-02 0.704E-03 0.337E+02 0.673E+01 -.109E+04 -.544E+02 0.953E+01 0.111E+04 0.208E+02 -.163E+02 -.280E+02 -.113E-02 -.136E-02 -.781E-03 0.269E+01 0.138E+00 -.784E+03 0.141E+02 0.258E+01 0.810E+03 -.168E+02 -.268E+01 -.266E+02 -.170E-02 -.547E-03 -.137E-02 -.336E+02 0.987E+01 -.108E+04 0.555E+02 0.774E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.291E-02 0.225E-02 -.852E-03 0.269E+01 0.138E+00 -.784E+03 0.141E+02 0.258E+01 0.810E+03 -.168E+02 -.268E+01 -.266E+02 -.170E-02 -.547E-03 -.137E-02 -.336E+02 0.987E+01 -.108E+04 0.555E+02 0.774E+01 0.111E+04 -.219E+02 -.176E+02 -.268E+02 -.291E-02 0.225E-02 -.852E-03 -.334E+02 -.289E+02 -.110E+04 0.607E+02 0.315E+02 0.107E+04 -.273E+02 -.263E+01 0.321E+02 -.482E-02 0.402E-02 -.221E-02 0.551E+01 -.803E+01 -.394E+03 -.423E+01 0.234E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.177E-02 0.110E-02 0.521E-03 -.334E+02 -.289E+02 -.110E+04 0.607E+02 0.315E+02 0.107E+04 -.273E+02 -.263E+01 0.321E+02 -.482E-02 0.402E-02 -.221E-02 0.551E+01 -.803E+01 -.394E+03 -.423E+01 0.234E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.177E-02 0.110E-02 0.521E-03 0.108E+02 -.530E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.506E+01 -.129E-05 0.113E-03 0.327E-03 0.177E+01 0.123E+02 0.173E+03 -.365E-01 -.151E+02 -.177E+03 -.174E+01 0.287E+01 0.445E+01 -.120E-04 0.120E-03 0.355E-03 0.108E+02 -.530E+02 -.242E+02 -.126E+02 0.594E+02 0.293E+02 0.187E+01 -.636E+01 -.506E+01 -.129E-05 0.113E-03 0.327E-03 0.177E+01 0.123E+02 0.173E+03 -.365E-01 -.151E+02 -.177E+03 -.174E+01 0.287E+01 0.445E+01 -.120E-04 0.120E-03 0.355E-03 -.492E+02 0.306E+02 -.524E+01 0.553E+02 -.350E+02 0.863E+01 -.611E+01 0.441E+01 -.337E+01 0.513E-04 -.116E-03 0.223E-03 0.412E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.226E+01 -.478E-04 0.667E-04 -.152E-04 -.492E+02 0.306E+02 -.524E+01 0.553E+02 -.350E+02 0.863E+01 -.611E+01 0.441E+01 -.337E+01 0.513E-04 -.116E-03 0.223E-03 0.412E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.226E+01 -.478E-04 0.667E-04 -.152E-04 0.564E+02 0.502E+02 0.586E+02 -.623E+02 -.551E+02 -.616E+02 0.597E+01 0.494E+01 0.301E+01 0.432E-03 0.235E-04 0.407E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.335E+00 0.511E-04 0.879E-04 -.355E-04 0.564E+02 0.502E+02 0.586E+02 -.623E+02 -.551E+02 -.616E+02 0.597E+01 0.494E+01 0.301E+01 0.432E-03 0.235E-04 0.407E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.274E+02 -.113E+03 -.611E+01 -.381E+01 -.335E+00 0.511E-04 0.879E-04 -.355E-04 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.665E+02 -.224E+02 0.290E+01 -.740E+01 0.544E+00 0.880E-04 -.178E-03 0.277E-03 -.945E+01 0.229E+02 0.190E+03 0.101E+02 -.285E+02 -.195E+03 -.648E+00 0.553E+01 0.470E+01 -.207E-04 -.200E-03 -.149E-03 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.665E+02 -.224E+02 0.290E+01 -.740E+01 0.544E+00 0.880E-04 -.178E-03 0.277E-03 -.945E+01 0.229E+02 0.190E+03 0.101E+02 -.285E+02 -.195E+03 -.648E+00 0.553E+01 0.470E+01 -.207E-04 -.200E-03 -.149E-03 -.686E+02 -.181E+02 0.726E+02 0.760E+02 0.193E+02 -.755E+02 -.731E+01 -.124E+01 0.295E+01 -.103E-03 0.984E-04 0.648E-04 0.495E+00 -.266E+01 0.161E+03 -.381E+01 0.320E+01 -.166E+03 0.331E+01 -.542E+00 0.466E+01 -.111E-03 0.192E-04 -.199E-04 -.686E+02 -.181E+02 0.726E+02 0.760E+02 0.193E+02 -.755E+02 -.731E+01 -.124E+01 0.295E+01 -.103E-03 0.984E-04 0.648E-04 0.495E+00 -.266E+01 0.161E+03 -.381E+01 0.320E+01 -.166E+03 0.331E+01 -.542E+00 0.466E+01 -.111E-03 0.192E-04 -.199E-04 0.297E+02 0.267E+02 0.822E+02 -.318E+02 -.306E+02 -.860E+02 0.217E+01 0.385E+01 0.384E+01 -.507E-04 0.126E-03 -.107E-03 -.602E+02 -.339E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 -.135E-03 -.103E-03 0.133E-03 0.297E+02 0.267E+02 0.822E+02 -.318E+02 -.306E+02 -.860E+02 0.217E+01 0.385E+01 0.384E+01 -.507E-04 0.126E-03 -.107E-03 -.602E+02 -.339E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 -.135E-03 -.103E-03 0.133E-03 0.265E+01 -.209E+02 -.406E+02 -.381E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.570E+01 -.551E-04 -.646E-04 0.249E-03 0.162E+02 0.623E+02 -.148E+03 -.165E+02 -.695E+02 0.145E+03 0.313E+00 0.716E+01 0.254E+01 0.159E-04 0.149E-03 0.999E-04 0.265E+01 -.209E+02 -.406E+02 -.381E+01 0.252E+02 0.348E+02 0.117E+01 -.427E+01 0.570E+01 -.551E-04 -.646E-04 0.249E-03 0.162E+02 0.623E+02 -.148E+03 -.165E+02 -.695E+02 0.145E+03 0.313E+00 0.716E+01 0.254E+01 0.159E-04 0.149E-03 0.999E-04 -.496E+02 0.137E+02 -.105E+03 0.559E+02 -.178E+02 0.103E+03 -.625E+01 0.399E+01 0.138E+01 -.428E-04 -.856E-05 0.114E-03 -.509E+02 -.201E+02 -.149E+03 0.572E+02 0.225E+02 0.146E+03 -.630E+01 -.246E+01 0.309E+01 0.566E-05 -.109E-03 0.742E-05 -.496E+02 0.137E+02 -.105E+03 0.559E+02 -.178E+02 0.103E+03 -.625E+01 0.399E+01 0.138E+01 -.428E-04 -.856E-05 0.114E-03 -.509E+02 -.201E+02 -.149E+03 0.572E+02 0.225E+02 0.146E+03 -.630E+01 -.246E+01 0.309E+01 0.566E-05 -.109E-03 0.742E-05 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.400E+01 0.150E+01 -.154E-03 -.176E-03 0.418E-04 0.520E+02 -.175E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.317E+01 -.655E-04 0.783E-04 -.322E-04 0.476E+02 0.155E+02 -.106E+03 -.536E+02 -.195E+02 0.104E+03 0.599E+01 0.400E+01 0.150E+01 -.154E-03 -.176E-03 0.418E-04 0.520E+02 -.175E+02 -.147E+03 -.585E+02 0.199E+02 0.144E+03 0.650E+01 -.234E+01 0.317E+01 -.655E-04 0.783E-04 -.322E-04 -.277E+01 -.139E+02 -.477E+02 0.386E+01 0.177E+02 0.425E+02 -.110E+01 -.378E+01 0.522E+01 0.894E-05 0.147E-03 -.914E-04 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.101E+00 0.749E+01 0.209E+01 -.120E-03 -.140E-03 -.134E-03 -.277E+01 -.139E+02 -.477E+02 0.386E+01 0.177E+02 0.425E+02 -.110E+01 -.378E+01 0.522E+01 0.894E-05 0.147E-03 -.914E-04 -.133E+02 0.661E+02 -.153E+03 0.134E+02 -.736E+02 0.151E+03 -.101E+00 0.749E+01 0.209E+01 -.120E-03 -.140E-03 -.134E-03 0.566E+02 -.585E+02 -.207E+03 -.623E+02 0.644E+02 0.209E+03 0.577E+01 -.588E+01 -.184E+01 -.785E-04 -.347E-04 -.217E-03 0.389E+02 0.109E+02 -.334E+01 -.455E+02 -.125E+02 -.759E+00 0.666E+01 0.159E+01 0.406E+01 0.411E-04 0.989E-04 0.256E-03 0.566E+02 -.585E+02 -.207E+03 -.623E+02 0.644E+02 0.209E+03 0.577E+01 -.588E+01 -.184E+01 -.785E-04 -.347E-04 -.217E-03 0.389E+02 0.109E+02 -.334E+01 -.455E+02 -.125E+02 -.759E+00 0.666E+01 0.159E+01 0.406E+01 0.411E-04 0.989E-04 0.256E-03 -.414E+01 0.531E+02 -.247E+03 0.454E+01 -.588E+02 0.253E+03 -.412E+00 0.573E+01 -.620E+01 0.216E-04 -.199E-03 0.316E-04 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 0.663E-04 -.270E-04 0.166E-03 -.414E+01 0.531E+02 -.247E+03 0.454E+01 -.588E+02 0.253E+03 -.412E+00 0.573E+01 -.620E+01 0.216E-04 -.199E-03 0.316E-04 -.333E+02 0.223E+02 -.609E+01 0.396E+02 -.250E+02 0.219E+01 -.634E+01 0.270E+01 0.386E+01 0.663E-04 -.270E-04 0.166E-03 ----------------------------------------------------------------------------------------------- 0.112E+01 0.354E+02 0.150E+03 -.426E-12 0.127E-11 -.191E-11 -.111E+01 -.354E+02 -.150E+03 0.284E-03 -.196E-02 0.239E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19630 -0.13586 15.13967 0.021950 -0.002282 -0.006677 3.40893 4.81443 15.13967 0.021950 -0.002282 -0.006677 6.92804 9.13736 21.22204 0.009659 0.013769 0.000611 3.32281 4.18707 21.22204 0.009659 0.013769 0.000611 3.23486 8.19338 19.00973 -0.016188 0.020393 0.024473 3.84967 1.50929 12.63305 0.034094 0.038349 -0.004234 6.84010 3.24309 19.00973 -0.016188 0.020393 0.024473 0.24443 6.45959 12.63305 0.034094 0.038349 -0.004234 0.87170 2.45178 18.78946 0.009202 0.001582 -0.005416 6.35719 7.39510 12.30870 -0.005250 -0.002491 0.003295 4.47694 7.40207 18.78946 0.009202 0.001582 -0.005416 2.75196 2.44480 12.30870 -0.005250 -0.002491 0.003295 3.31298 8.73343 20.48513 -0.000565 0.000448 -0.014662 3.93778 0.35130 11.77927 0.000806 -0.021760 -0.003238 6.91821 3.78314 20.48513 -0.000565 0.000448 -0.014662 0.33255 5.30160 11.77927 0.000806 -0.021760 -0.003238 3.11276 9.34684 18.14773 0.008941 0.010326 -0.008272 3.60204 0.99443 14.10355 0.000033 -0.017791 0.014701 6.71799 4.39654 18.14773 0.008941 0.010326 -0.008272 -0.00319 5.94472 14.10355 0.000033 -0.017791 0.014701 2.06768 7.28247 18.94226 -0.011113 -0.011237 0.000089 5.15080 2.27873 12.71006 -0.003856 -0.006050 0.005088 5.67292 2.33217 18.94226 -0.011113 -0.011237 0.000089 1.54557 7.22902 12.71006 -0.003856 -0.006050 0.005088 1.14212 0.61811 16.57366 0.008205 0.001403 0.004155 5.45187 8.78182 14.20962 0.020971 -0.019507 0.042243 4.74735 5.56841 16.57366 0.008205 0.001403 0.004155 1.84664 3.83152 14.20962 0.020971 -0.019507 0.042243 1.87186 5.13534 16.64239 -0.029414 -0.032516 -0.008020 4.91687 4.60797 13.87948 0.016351 -0.004609 -0.005770 5.47709 0.18504 16.64239 -0.029414 -0.032516 -0.008020 1.31163 9.55826 13.87948 0.016351 -0.004609 -0.005770 0.54809 7.71911 15.88346 0.008599 0.002840 0.004352 6.72393 1.88299 14.65625 0.011046 0.005037 0.011154 4.15332 2.76881 15.88346 0.008599 0.002840 0.004352 3.11869 6.83329 14.65625 0.011046 0.005037 0.011154 1.25217 0.58435 20.65434 -0.009631 0.004198 0.030523 1.23127 7.87784 21.99169 0.007822 0.003886 -0.009699 4.85740 5.53464 20.65434 -0.009631 0.004198 0.030523 4.83651 2.92755 21.99169 0.007822 0.003886 -0.009699 1.75312 5.50343 20.75739 -0.034001 0.017856 -0.026649 1.82365 2.91942 21.98055 -0.001930 -0.003889 0.000810 5.35836 0.55313 20.75739 -0.034001 0.017856 -0.026649 5.42888 7.86971 21.98055 -0.001930 -0.003889 0.000810 3.40488 5.13427 23.14639 0.006692 -0.027230 0.005942 3.29250 3.38898 19.38899 0.000178 -0.002376 0.005676 7.01011 0.18398 23.14639 0.006692 -0.027230 0.005942 6.89774 8.33927 19.38899 0.000178 -0.002376 0.005676 0.93569 1.35043 17.18128 0.000958 -0.003998 -0.004636 5.78558 8.24420 13.37649 -0.007661 0.011508 -0.019241 4.54092 6.30072 17.18128 0.000958 -0.003998 -0.004636 2.18035 3.29391 13.37649 -0.007661 0.011508 -0.019241 1.86160 0.10771 16.99340 0.001221 0.000187 -0.002676 4.76729 9.43412 13.91111 -0.007054 0.008204 -0.028395 5.46684 5.05800 16.99340 0.001221 0.000187 -0.002676 1.16205 4.48382 13.91111 -0.007054 0.008204 -0.028395 1.15794 4.57127 16.28667 0.026035 0.023617 0.010392 5.77277 5.12690 13.91912 -0.014417 0.012450 0.007414 4.76318 9.52156 16.28667 0.026035 0.023617 0.010392 2.16754 0.17661 13.91912 -0.014417 0.012450 0.007414 1.49712 6.04532 16.56416 -0.005789 0.006161 -0.000319 5.02014 3.84046 13.24350 -0.009999 0.000218 -0.003545 5.10235 1.09502 16.56416 -0.005789 0.006161 -0.000319 1.41490 8.79076 13.24350 -0.009999 0.000218 -0.003545 1.45123 7.86738 15.51549 -0.011498 -0.000623 0.002415 6.12364 1.99302 13.81172 -0.012755 -0.007050 -0.009659 5.05646 2.91709 15.51549 -0.011498 -0.000623 0.002415 2.51840 6.94332 13.81172 -0.012755 -0.007050 -0.009659 0.19264 7.03403 15.18203 0.012795 -0.005834 0.001541 0.34560 2.36346 14.44721 0.004639 -0.004542 0.007443 3.79788 2.08373 15.18203 0.012795 -0.005834 0.001541 3.95084 7.31376 14.44721 0.004639 -0.004542 0.007443 1.09719 1.17569 19.85562 -0.003211 0.018701 -0.011637 1.19853 6.94492 21.64746 -0.003906 -0.000777 0.004515 4.70243 6.12599 19.85562 -0.003211 0.018701 -0.011637 4.80376 1.99463 21.64746 -0.003906 -0.000777 0.004515 2.07414 0.05826 20.45984 0.025259 -0.020679 -0.009172 2.07543 8.19807 21.56309 -0.024365 -0.007479 0.002293 5.67938 5.00856 20.45984 0.025259 -0.020679 -0.009172 5.68067 3.24778 21.56309 -0.024365 -0.007479 0.002293 0.94240 4.95889 20.54270 0.004269 0.008388 -0.001693 0.97560 3.21721 21.55432 0.003294 -0.005227 0.000752 4.54764 0.00859 20.54270 0.004269 0.008388 -0.001693 4.58084 8.16750 21.55432 0.003294 -0.005227 0.000752 1.91654 6.09894 19.94311 0.000653 -0.012585 0.016241 1.83254 1.96894 21.70067 -0.007735 -0.007412 -0.002046 5.52178 1.14865 19.94311 0.000653 -0.012585 0.016241 5.43778 6.91924 21.70067 -0.007735 -0.007412 -0.002046 2.73003 5.79486 23.37945 -0.011647 0.016629 -0.016130 2.47225 3.18368 18.88237 -0.002096 -0.003747 -0.002734 6.33527 0.84457 23.37945 -0.011647 0.016629 -0.016130 6.07749 8.13398 18.88237 -0.002096 -0.003747 -0.002734 -0.17649 -0.46258 23.87271 -0.011759 0.008541 0.006029 0.47460 7.99597 18.90212 0.002168 -0.002999 -0.007627 3.42874 4.48771 23.87271 -0.011759 0.008541 0.006029 4.07983 3.04567 18.90212 0.002168 -0.002999 -0.007627 ----------------------------------------------------------------------------------- total drift: 0.007323 -0.002720 -0.000830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7936372915 eV energy without entropy= -504.7936372913 energy(sigma->0) = -504.79363729 d Force = 0.6444755E-03[ 0.535E-03, 0.754E-03] d Energy = 0.6477771E-03-0.330E-05 d Force =-0.8985707E+01[-0.898E+01,-0.899E+01] d Ewald =-0.8985708E+01 0.364E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000648 1 .order -0.000644 -0.000754 -0.000535 (g-gl).g = 0.399E-02 g.g = 0.402E-02 gl.gl = 0.351E-02 g(Force) = 0.402E-02 g(Stress)= 0.000E+00 ortho = 0.434E-04 gamma = 1.13703 trial = 0.18539 opt step = 0.63633 (harmonic = 0.63633) maximal distance =0.00923978 next E = -504.794284 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3185654E-02 (-0.1645109E+00) number of electron 319.9999999 magnetization augmentation part 24.2939344 magnetization free energy = -0.499468114170E+03 energy without entropy= -0.499468114170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3157593E-02 (-0.3599198E-02) number of electron 319.9999999 magnetization augmentation part 24.2925019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 0.8681 free energy = -0.499471271763E+03 energy without entropy= -0.499471271762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1810150E-03 (-0.8820787E-04) number of electron 319.9999999 magnetization augmentation part 24.2935310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 0.9716 1.6864 free energy = -0.499471090748E+03 energy without entropy= -0.499471090747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2546695E-04 (-0.7929903E-04) number of electron 319.9999999 magnetization augmentation part 24.2937796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.1564 0.9058 0.9058 free energy = -0.499471065281E+03 energy without entropy= -0.499471065280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7274175E-05 (-0.1506298E-04) number of electron 319.9999999 magnetization augmentation part 24.2937420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.5143 0.9971 0.9971 0.8400 free energy = -0.499471058006E+03 energy without entropy= -0.499471058006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3923677E-05 (-0.2344178E-05) number of electron 319.9999999 magnetization augmentation part 24.2937420 magnetization free energy = -0.499471061930E+03 energy without entropy= -0.499471061930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6426 2 -41.6426 3 -44.6185 4 -44.6185 5-100.0917 6 -96.0308 7-100.0917 8 -96.0308 9 -79.8616 10 -75.6937 11 -79.8616 12 -75.6937 13 -80.1881 14 -75.3026 15 -80.1881 16 -75.3026 17 -79.4204 18 -76.1765 19 -79.4204 20 -76.1765 21 -79.7791 22 -75.9407 23 -79.7791 24 -75.9407 25 -78.5523 26 -77.0998 27 -78.5523 28 -77.0998 29 -78.4649 30 -76.6458 31 -78.4649 32 -76.6458 33 -77.5695 34 -77.3033 35 -77.5695 36 -77.3033 37 -80.7658 38 -80.7492 39 -80.7658 40 -80.7492 41 -80.7158 42 -80.5825 43 -80.7158 44 -80.5825 45 -81.6515 46 -79.9071 47 -81.6515 48 -79.9071 49 -42.4873 50 -39.3752 51 -42.4873 52 -39.3752 53 -42.3296 54 -40.5437 55 -42.3296 56 -40.5437 57 -42.3239 58 -39.8464 59 -42.3239 60 -39.8464 61 -41.9438 62 -39.7638 63 -41.9438 64 -39.7638 65 -41.3958 66 -39.6934 67 -41.3958 68 -39.6934 69 -40.0552 70 -41.0237 71 -40.0552 72 -41.0237 73 -43.7653 74 -44.1855 75 -43.7653 76 -44.1855 77 -44.1512 78 -44.1386 79 -44.1512 80 -44.1386 81 -44.0572 82 -44.0907 83 -44.0572 84 -44.0907 85 -43.4575 86 -44.0625 87 -43.4575 88 -44.0625 89 -45.4935 90 -43.3009 91 -45.4935 92 -43.3009 93 -45.4816 94 -43.2516 95 -45.4816 96 -43.2516 E-fermi : -1.7123 XC(G=0): -4.2357 alpha+bet : -3.1374 Fermi energy: -1.7122537758 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5399 2.00000 2 -28.5218 2.00000 3 -26.3534 2.00000 4 -26.3438 2.00000 5 -25.7326 2.00000 6 -25.6363 2.00000 7 -25.5349 2.00000 8 -25.4539 2.00000 9 -25.4332 2.00000 10 -25.2020 2.00000 11 -25.0821 2.00000 12 -25.0342 2.00000 13 -24.6295 2.00000 14 -24.6227 2.00000 15 -24.4561 2.00000 16 -24.4342 2.00000 17 -24.4054 2.00000 18 -24.3846 2.00000 19 -24.3368 2.00000 20 -24.3227 2.00000 21 -24.1524 2.00000 22 -24.0521 2.00000 23 -23.3238 2.00000 24 -23.2977 2.00000 25 -23.1834 2.00000 26 -23.1797 2.00000 27 -22.1991 2.00000 28 -22.1989 2.00000 29 -21.8348 2.00000 30 -21.8270 2.00000 31 -21.6344 2.00000 32 -21.5520 2.00000 33 -21.3098 2.00000 34 -21.1996 2.00000 35 -20.3857 2.00000 36 -20.3262 2.00000 37 -20.2939 2.00000 38 -20.2634 2.00000 39 -20.1195 2.00000 40 -20.0426 2.00000 41 -14.8496 2.00000 42 -14.4580 2.00000 43 -14.2095 2.00000 44 -14.1852 2.00000 45 -13.8712 2.00000 46 -13.7443 2.00000 47 -13.4825 2.00000 48 -13.1517 2.00000 49 -12.9685 2.00000 50 -12.8490 2.00000 51 -12.8418 2.00000 52 -12.8288 2.00000 53 -12.6132 2.00000 54 -12.5825 2.00000 55 -12.0655 2.00000 56 -11.8635 2.00000 57 -11.7884 2.00000 58 -11.6456 2.00000 59 -11.5920 2.00000 60 -11.3378 2.00000 61 -11.3095 2.00000 62 -11.2336 2.00000 63 -11.0503 2.00000 64 -10.8924 2.00000 65 -10.8245 2.00000 66 -10.7246 2.00000 67 -10.7204 2.00000 68 -10.6971 2.00000 69 -10.5951 2.00000 70 -10.4897 2.00000 71 -10.4123 2.00000 72 -10.2551 2.00000 73 -10.1816 2.00000 74 -10.0636 2.00000 75 -10.0423 2.00000 76 -10.0285 2.00000 77 -9.9892 2.00000 78 -9.7811 2.00000 79 -9.7647 2.00000 80 -9.7573 2.00000 81 -9.7408 2.00000 82 -9.6224 2.00000 83 -9.6144 2.00000 84 -9.4899 2.00000 85 -9.1740 2.00000 86 -8.8888 2.00000 87 -8.7308 2.00000 88 -8.6928 2.00000 89 -8.5201 2.00000 90 -8.4893 2.00000 91 -8.4873 2.00000 92 -8.3661 2.00000 93 -8.3651 2.00000 94 -8.3257 2.00000 95 -8.2213 2.00000 96 -8.1766 2.00000 97 -8.1034 2.00000 98 -8.0962 2.00000 99 -7.9870 2.00000 100 -7.9767 2.00000 101 -7.9182 2.00000 102 -7.9143 2.00000 103 -7.9056 2.00000 104 -7.8476 2.00000 105 -7.8277 2.00000 106 -7.8254 2.00000 107 -7.7611 2.00000 108 -7.7498 2.00000 109 -7.7326 2.00000 110 -7.5389 2.00000 111 -7.5291 2.00000 112 -7.4933 2.00000 113 -7.4713 2.00000 114 -7.3214 2.00000 115 -7.1517 2.00000 116 -6.9508 2.00000 117 -6.8068 2.00000 118 -6.7821 2.00000 119 -6.7720 2.00000 120 -6.7319 2.00000 121 -6.7179 2.00000 122 -6.6849 2.00000 123 -6.4996 2.00000 124 -6.4978 2.00000 125 -6.3457 2.00000 126 -6.3299 2.00000 127 -6.2440 2.00000 128 -6.2386 2.00000 129 -6.1911 2.00000 130 -6.0598 2.00000 131 -6.0506 2.00000 132 -5.9910 2.00000 133 -5.3892 2.00000 134 -5.3432 2.00000 135 -5.3323 2.00000 136 -5.2287 2.00000 137 -5.0628 2.00000 138 -5.0028 2.00000 139 -4.8639 2.00000 140 -4.7699 2.00000 141 -4.5212 2.00000 142 -4.4931 2.00000 143 -4.4399 2.00000 144 -4.2920 2.00000 145 -4.2762 2.00000 146 -4.1671 2.00000 147 -3.9357 2.00000 148 -3.9110 2.00000 149 -3.8096 2.00000 150 -3.8070 2.00000 151 -3.7049 2.00000 152 -3.6862 2.00000 153 -3.5597 2.00000 154 -3.4310 2.00000 155 -2.4664 2.00000 156 -2.4052 2.00000 157 -2.2540 2.00000 158 -2.1502 2.00000 159 -1.9479 2.00000 160 -1.9225 2.00000 161 -1.5049 0.00000 162 -0.2786 0.00000 163 -0.0017 0.00000 164 0.3678 0.00000 165 1.0205 0.00000 166 1.2527 0.00000 167 1.5193 0.00000 168 1.8397 0.00000 169 1.9618 0.00000 170 1.9828 0.00000 171 1.9910 0.00000 172 2.2528 0.00000 173 2.4526 0.00000 174 2.4941 0.00000 175 2.6792 0.00000 176 2.7638 0.00000 177 2.8715 0.00000 178 2.9358 0.00000 179 2.9913 0.00000 180 3.0046 0.00000 181 3.0174 0.00000 182 3.1641 0.00000 183 3.2055 0.00000 184 3.2942 0.00000 185 3.3954 0.00000 186 3.4639 0.00000 187 3.5383 0.00000 188 3.7280 0.00000 189 3.7620 0.00000 190 3.7994 0.00000 191 3.8039 0.00000 192 3.9408 0.00000 193 4.1105 0.00000 194 4.1191 0.00000 195 4.1515 0.00000 196 4.2065 0.00000 197 4.2660 0.00000 198 4.4552 0.00000 199 4.5054 0.00000 200 4.5970 0.00000 201 4.7177 0.00000 202 4.9808 0.00000 203 4.9865 0.00000 204 5.0461 0.00000 205 5.1591 0.00000 206 5.2322 0.00000 207 5.2703 0.00000 208 5.2911 0.00000 209 5.3260 0.00000 210 5.3554 0.00000 211 5.4651 0.00000 212 5.5068 0.00000 213 5.5457 0.00000 214 5.5767 0.00000 215 5.6411 0.00000 216 5.6535 0.00000 217 5.7464 0.00000 218 5.7884 0.00000 219 5.8067 0.00000 220 5.8556 0.00000 221 5.8861 0.00000 222 5.9613 0.00000 223 5.9711 0.00000 224 6.0643 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5332 2.00000 2 -28.5242 2.00000 3 -26.3506 2.00000 4 -26.3458 2.00000 5 -25.7139 2.00000 6 -25.6678 2.00000 7 -25.5114 2.00000 8 -25.4726 2.00000 9 -25.3864 2.00000 10 -25.2716 2.00000 11 -25.0746 2.00000 12 -25.0517 2.00000 13 -24.6865 2.00000 14 -24.6742 2.00000 15 -24.4500 2.00000 16 -24.4448 2.00000 17 -24.4389 2.00000 18 -24.4308 2.00000 19 -24.2266 2.00000 20 -24.1974 2.00000 21 -24.1311 2.00000 22 -24.0568 2.00000 23 -23.3189 2.00000 24 -23.3058 2.00000 25 -23.1821 2.00000 26 -23.1803 2.00000 27 -22.1961 2.00000 28 -22.1959 2.00000 29 -21.8637 2.00000 30 -21.8629 2.00000 31 -21.5888 2.00000 32 -21.5474 2.00000 33 -21.2739 2.00000 34 -21.2218 2.00000 35 -20.3664 2.00000 36 -20.3316 2.00000 37 -20.3002 2.00000 38 -20.2897 2.00000 39 -20.0940 2.00000 40 -20.0558 2.00000 41 -14.8224 2.00000 42 -14.6473 2.00000 43 -14.2036 2.00000 44 -14.1910 2.00000 45 -13.8754 2.00000 46 -13.7969 2.00000 47 -13.3416 2.00000 48 -13.2759 2.00000 49 -13.0975 2.00000 50 -13.0443 2.00000 51 -12.7922 2.00000 52 -12.7665 2.00000 53 -12.5791 2.00000 54 -12.5172 2.00000 55 -11.9835 2.00000 56 -11.9371 2.00000 57 -11.6096 2.00000 58 -11.5317 2.00000 59 -11.5018 2.00000 60 -11.2902 2.00000 61 -11.2628 2.00000 62 -11.2475 2.00000 63 -10.9959 2.00000 64 -10.8990 2.00000 65 -10.8244 2.00000 66 -10.7783 2.00000 67 -10.7549 2.00000 68 -10.6512 2.00000 69 -10.5803 2.00000 70 -10.4962 2.00000 71 -10.3038 2.00000 72 -10.2348 2.00000 73 -10.1159 2.00000 74 -10.0889 2.00000 75 -10.0481 2.00000 76 -10.0087 2.00000 77 -9.9819 2.00000 78 -9.9799 2.00000 79 -9.7762 2.00000 80 -9.7610 2.00000 81 -9.6995 2.00000 82 -9.5952 2.00000 83 -9.5567 2.00000 84 -9.4562 2.00000 85 -9.1302 2.00000 86 -8.8905 2.00000 87 -8.8195 2.00000 88 -8.7183 2.00000 89 -8.5829 2.00000 90 -8.5546 2.00000 91 -8.3959 2.00000 92 -8.3665 2.00000 93 -8.3283 2.00000 94 -8.2955 2.00000 95 -8.2194 2.00000 96 -8.1418 2.00000 97 -8.1113 2.00000 98 -8.1030 2.00000 99 -8.0666 2.00000 100 -8.0397 2.00000 101 -8.0231 2.00000 102 -7.9820 2.00000 103 -7.9444 2.00000 104 -7.8411 2.00000 105 -7.8229 2.00000 106 -7.7707 2.00000 107 -7.7514 2.00000 108 -7.7120 2.00000 109 -7.6636 2.00000 110 -7.5459 2.00000 111 -7.5153 2.00000 112 -7.5101 2.00000 113 -7.4686 2.00000 114 -7.4639 2.00000 115 -7.0838 2.00000 116 -7.0382 2.00000 117 -6.8331 2.00000 118 -6.8220 2.00000 119 -6.7413 2.00000 120 -6.7233 2.00000 121 -6.6976 2.00000 122 -6.6523 2.00000 123 -6.4293 2.00000 124 -6.4161 2.00000 125 -6.3527 2.00000 126 -6.3417 2.00000 127 -6.2914 2.00000 128 -6.2132 2.00000 129 -6.1891 2.00000 130 -6.1691 2.00000 131 -6.1020 2.00000 132 -6.0785 2.00000 133 -5.4075 2.00000 134 -5.3774 2.00000 135 -5.3183 2.00000 136 -5.2369 2.00000 137 -5.0373 2.00000 138 -5.0023 2.00000 139 -4.8450 2.00000 140 -4.8053 2.00000 141 -4.5126 2.00000 142 -4.5095 2.00000 143 -4.3790 2.00000 144 -4.3202 2.00000 145 -4.2821 2.00000 146 -4.2416 2.00000 147 -3.9484 2.00000 148 -3.9420 2.00000 149 -3.7905 2.00000 150 -3.7755 2.00000 151 -3.7075 2.00000 152 -3.7070 2.00000 153 -3.5174 2.00000 154 -3.4531 2.00000 155 -2.4376 2.00000 156 -2.4086 2.00000 157 -2.2246 2.00000 158 -2.1733 2.00000 159 -1.9485 2.00000 160 -1.9365 2.00000 161 -1.1561 0.00000 162 -0.4421 0.00000 163 0.3414 0.00000 164 0.4691 0.00000 165 0.7343 0.00000 166 1.1870 0.00000 167 1.4869 0.00000 168 1.6470 0.00000 169 1.8198 0.00000 170 1.8506 0.00000 171 2.1854 0.00000 172 2.3418 0.00000 173 2.4733 0.00000 174 2.4794 0.00000 175 2.5847 0.00000 176 2.7280 0.00000 177 2.7847 0.00000 178 2.9101 0.00000 179 3.0785 0.00000 180 3.0804 0.00000 181 3.1200 0.00000 182 3.1618 0.00000 183 3.3028 0.00000 184 3.3758 0.00000 185 3.3848 0.00000 186 3.4782 0.00000 187 3.5281 0.00000 188 3.6592 0.00000 189 3.7863 0.00000 190 3.8234 0.00000 191 3.9070 0.00000 192 4.0317 0.00000 193 4.1979 0.00000 194 4.2429 0.00000 195 4.3076 0.00000 196 4.3671 0.00000 197 4.4270 0.00000 198 4.5162 0.00000 199 4.6170 0.00000 200 4.6333 0.00000 201 4.8038 0.00000 202 4.8051 0.00000 203 4.8745 0.00000 204 4.9912 0.00000 205 5.0283 0.00000 206 5.1052 0.00000 207 5.1338 0.00000 208 5.2189 0.00000 209 5.2848 0.00000 210 5.3992 0.00000 211 5.4224 0.00000 212 5.4731 0.00000 213 5.5436 0.00000 214 5.5673 0.00000 215 5.6486 0.00000 216 5.6541 0.00000 217 5.7434 0.00000 218 5.7876 0.00000 219 5.8022 0.00000 220 5.8345 0.00000 221 5.9064 0.00000 222 5.9273 0.00000 223 6.0240 0.00000 224 6.0301 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5309 2.00000 2 -28.5309 2.00000 3 -26.3485 2.00000 4 -26.3485 2.00000 5 -25.6792 2.00000 6 -25.6792 2.00000 7 -25.5524 2.00000 8 -25.5524 2.00000 9 -25.2343 2.00000 10 -25.2343 2.00000 11 -25.0940 2.00000 12 -25.0940 2.00000 13 -24.6246 2.00000 14 -24.6246 2.00000 15 -24.4452 2.00000 16 -24.4452 2.00000 17 -24.3948 2.00000 18 -24.3948 2.00000 19 -24.3298 2.00000 20 -24.3298 2.00000 21 -24.0982 2.00000 22 -24.0982 2.00000 23 -23.3113 2.00000 24 -23.3113 2.00000 25 -23.1816 2.00000 26 -23.1816 2.00000 27 -22.1990 2.00000 28 -22.1990 2.00000 29 -21.8323 2.00000 30 -21.8323 2.00000 31 -21.5912 2.00000 32 -21.5912 2.00000 33 -21.2588 2.00000 34 -21.2588 2.00000 35 -20.3518 2.00000 36 -20.3518 2.00000 37 -20.2780 2.00000 38 -20.2780 2.00000 39 -20.0821 2.00000 40 -20.0821 2.00000 41 -14.7052 2.00000 42 -14.7052 2.00000 43 -14.1973 2.00000 44 -14.1973 2.00000 45 -13.6355 2.00000 46 -13.6355 2.00000 47 -13.4539 2.00000 48 -13.4539 2.00000 49 -12.9178 2.00000 50 -12.9178 2.00000 51 -12.8234 2.00000 52 -12.8234 2.00000 53 -12.6400 2.00000 54 -12.6400 2.00000 55 -11.9190 2.00000 56 -11.9190 2.00000 57 -11.6575 2.00000 58 -11.6575 2.00000 59 -11.4952 2.00000 60 -11.4952 2.00000 61 -11.2948 2.00000 62 -11.2948 2.00000 63 -10.9403 2.00000 64 -10.9403 2.00000 65 -10.7913 2.00000 66 -10.7913 2.00000 67 -10.7560 2.00000 68 -10.7560 2.00000 69 -10.5774 2.00000 70 -10.5774 2.00000 71 -10.3107 2.00000 72 -10.3107 2.00000 73 -10.1003 2.00000 74 -10.1003 2.00000 75 -10.0329 2.00000 76 -10.0329 2.00000 77 -9.8450 2.00000 78 -9.8450 2.00000 79 -9.7409 2.00000 80 -9.7409 2.00000 81 -9.7109 2.00000 82 -9.7109 2.00000 83 -9.5747 2.00000 84 -9.5747 2.00000 85 -8.9969 2.00000 86 -8.9969 2.00000 87 -8.7099 2.00000 88 -8.7099 2.00000 89 -8.5169 2.00000 90 -8.5169 2.00000 91 -8.4594 2.00000 92 -8.4594 2.00000 93 -8.3333 2.00000 94 -8.3333 2.00000 95 -8.1653 2.00000 96 -8.1653 2.00000 97 -8.1057 2.00000 98 -8.1057 2.00000 99 -8.0266 2.00000 100 -8.0266 2.00000 101 -7.9645 2.00000 102 -7.9645 2.00000 103 -7.8591 2.00000 104 -7.8591 2.00000 105 -7.7692 2.00000 106 -7.7692 2.00000 107 -7.7390 2.00000 108 -7.7390 2.00000 109 -7.5743 2.00000 110 -7.5743 2.00000 111 -7.5001 2.00000 112 -7.5001 2.00000 113 -7.4638 2.00000 114 -7.4638 2.00000 115 -7.0999 2.00000 116 -7.0999 2.00000 117 -6.8804 2.00000 118 -6.8804 2.00000 119 -6.7165 2.00000 120 -6.7165 2.00000 121 -6.6843 2.00000 122 -6.6843 2.00000 123 -6.4514 2.00000 124 -6.4514 2.00000 125 -6.3202 2.00000 126 -6.3202 2.00000 127 -6.2184 2.00000 128 -6.2184 2.00000 129 -6.1599 2.00000 130 -6.1599 2.00000 131 -6.0272 2.00000 132 -6.0272 2.00000 133 -5.3398 2.00000 134 -5.3398 2.00000 135 -5.2782 2.00000 136 -5.2782 2.00000 137 -5.0453 2.00000 138 -5.0453 2.00000 139 -4.8101 2.00000 140 -4.8101 2.00000 141 -4.4959 2.00000 142 -4.4959 2.00000 143 -4.3411 2.00000 144 -4.3411 2.00000 145 -4.2711 2.00000 146 -4.2711 2.00000 147 -3.9378 2.00000 148 -3.9378 2.00000 149 -3.7767 2.00000 150 -3.7767 2.00000 151 -3.7262 2.00000 152 -3.7262 2.00000 153 -3.4884 2.00000 154 -3.4884 2.00000 155 -2.4276 2.00000 156 -2.4276 2.00000 157 -2.2018 2.00000 158 -2.2018 2.00000 159 -1.9407 2.00000 160 -1.9407 2.00000 161 -1.0786 0.00000 162 -1.0786 0.00000 163 0.4047 0.00000 164 0.4047 0.00000 165 1.2331 0.00000 166 1.2331 0.00000 167 1.5740 0.00000 168 1.5740 0.00000 169 1.9145 0.00000 170 1.9145 0.00000 171 2.1669 0.00000 172 2.1669 0.00000 173 2.4857 0.00000 174 2.4857 0.00000 175 2.6513 0.00000 176 2.6513 0.00000 177 2.8994 0.00000 178 2.8994 0.00000 179 2.9999 0.00000 180 2.9999 0.00000 181 3.1010 0.00000 182 3.1010 0.00000 183 3.2256 0.00000 184 3.2256 0.00000 185 3.4360 0.00000 186 3.4360 0.00000 187 3.5919 0.00000 188 3.5919 0.00000 189 3.7174 0.00000 190 3.7174 0.00000 191 3.9195 0.00000 192 3.9195 0.00000 193 4.2779 0.00000 194 4.2779 0.00000 195 4.3830 0.00000 196 4.3830 0.00000 197 4.4932 0.00000 198 4.4932 0.00000 199 4.6131 0.00000 200 4.6131 0.00000 201 4.7828 0.00000 202 4.7828 0.00000 203 4.9302 0.00000 204 4.9302 0.00000 205 4.9977 0.00000 206 4.9977 0.00000 207 5.2044 0.00000 208 5.2044 0.00000 209 5.2346 0.00000 210 5.2346 0.00000 211 5.4528 0.00000 212 5.4528 0.00000 213 5.5231 0.00000 214 5.5231 0.00000 215 5.6181 0.00000 216 5.6181 0.00000 217 5.7173 0.00000 218 5.7173 0.00000 219 5.8443 0.00000 220 5.8443 0.00000 221 5.9204 0.00000 222 5.9204 0.00000 223 5.9845 0.00000 224 5.9845 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5289 2.00000 2 -28.5285 2.00000 3 -26.3492 2.00000 4 -26.3469 2.00000 5 -25.6737 2.00000 6 -25.6586 2.00000 7 -25.5777 2.00000 8 -25.5676 2.00000 9 -25.2291 2.00000 10 -25.2149 2.00000 11 -25.1119 2.00000 12 -25.1110 2.00000 13 -24.6918 2.00000 14 -24.6880 2.00000 15 -24.4450 2.00000 16 -24.4444 2.00000 17 -24.4415 2.00000 18 -24.4281 2.00000 19 -24.2140 2.00000 20 -24.2131 2.00000 21 -24.0901 2.00000 22 -24.0870 2.00000 23 -23.3193 2.00000 24 -23.3048 2.00000 25 -23.1828 2.00000 26 -23.1805 2.00000 27 -22.1980 2.00000 28 -22.1940 2.00000 29 -21.8714 2.00000 30 -21.8606 2.00000 31 -21.5774 2.00000 32 -21.5456 2.00000 33 -21.2785 2.00000 34 -21.2247 2.00000 35 -20.3668 2.00000 36 -20.3348 2.00000 37 -20.2939 2.00000 38 -20.2923 2.00000 39 -20.1001 2.00000 40 -20.0495 2.00000 41 -14.7750 2.00000 42 -14.7301 2.00000 43 -14.2057 2.00000 44 -14.1887 2.00000 45 -13.7508 2.00000 46 -13.7346 2.00000 47 -13.4262 2.00000 48 -13.3712 2.00000 49 -13.1009 2.00000 50 -13.0575 2.00000 51 -12.8222 2.00000 52 -12.7575 2.00000 53 -12.5562 2.00000 54 -12.5520 2.00000 55 -11.8704 2.00000 56 -11.7856 2.00000 57 -11.6940 2.00000 58 -11.6651 2.00000 59 -11.4597 2.00000 60 -11.3291 2.00000 61 -11.3103 2.00000 62 -11.1540 2.00000 63 -10.9901 2.00000 64 -10.9049 2.00000 65 -10.8194 2.00000 66 -10.8191 2.00000 67 -10.7679 2.00000 68 -10.6717 2.00000 69 -10.6122 2.00000 70 -10.4501 2.00000 71 -10.2573 2.00000 72 -10.2320 2.00000 73 -10.0961 2.00000 74 -10.0900 2.00000 75 -10.0460 2.00000 76 -10.0025 2.00000 77 -9.9895 2.00000 78 -9.9534 2.00000 79 -9.7437 2.00000 80 -9.6947 2.00000 81 -9.6945 2.00000 82 -9.6862 2.00000 83 -9.5439 2.00000 84 -9.5294 2.00000 85 -9.0821 2.00000 86 -9.0252 2.00000 87 -8.7614 2.00000 88 -8.7506 2.00000 89 -8.6273 2.00000 90 -8.5620 2.00000 91 -8.3985 2.00000 92 -8.3708 2.00000 93 -8.3000 2.00000 94 -8.2956 2.00000 95 -8.1823 2.00000 96 -8.1810 2.00000 97 -8.1152 2.00000 98 -8.1129 2.00000 99 -8.0694 2.00000 100 -8.0585 2.00000 101 -7.9960 2.00000 102 -7.9824 2.00000 103 -7.8923 2.00000 104 -7.8600 2.00000 105 -7.7849 2.00000 106 -7.7665 2.00000 107 -7.6782 2.00000 108 -7.6657 2.00000 109 -7.5935 2.00000 110 -7.5785 2.00000 111 -7.5633 2.00000 112 -7.4849 2.00000 113 -7.4670 2.00000 114 -7.4212 2.00000 115 -7.1871 2.00000 116 -7.0385 2.00000 117 -6.9896 2.00000 118 -6.7710 2.00000 119 -6.7443 2.00000 120 -6.7269 2.00000 121 -6.6822 2.00000 122 -6.6500 2.00000 123 -6.4731 2.00000 124 -6.3931 2.00000 125 -6.3637 2.00000 126 -6.2884 2.00000 127 -6.2730 2.00000 128 -6.2315 2.00000 129 -6.1902 2.00000 130 -6.1792 2.00000 131 -6.0901 2.00000 132 -6.0818 2.00000 133 -5.4383 2.00000 134 -5.3493 2.00000 135 -5.3060 2.00000 136 -5.2140 2.00000 137 -5.0395 2.00000 138 -4.9843 2.00000 139 -4.8559 2.00000 140 -4.8371 2.00000 141 -4.5445 2.00000 142 -4.4374 2.00000 143 -4.4033 2.00000 144 -4.3392 2.00000 145 -4.2637 2.00000 146 -4.2439 2.00000 147 -3.9488 2.00000 148 -3.9344 2.00000 149 -3.8280 2.00000 150 -3.7485 2.00000 151 -3.7212 2.00000 152 -3.7156 2.00000 153 -3.4991 2.00000 154 -3.4524 2.00000 155 -2.4476 2.00000 156 -2.4082 2.00000 157 -2.2331 2.00000 158 -2.1589 2.00000 159 -1.9492 2.00000 160 -1.9316 2.00000 161 -0.8805 0.00000 162 -0.7460 0.00000 163 0.2266 0.00000 164 0.3101 0.00000 165 0.9438 0.00000 166 1.0778 0.00000 167 1.5302 0.00000 168 1.6873 0.00000 169 2.0552 0.00000 170 2.0979 0.00000 171 2.1767 0.00000 172 2.2986 0.00000 173 2.4611 0.00000 174 2.5676 0.00000 175 2.6651 0.00000 176 2.6695 0.00000 177 2.8220 0.00000 178 2.9263 0.00000 179 3.0045 0.00000 180 3.1120 0.00000 181 3.1305 0.00000 182 3.1696 0.00000 183 3.2492 0.00000 184 3.2649 0.00000 185 3.3341 0.00000 186 3.4433 0.00000 187 3.5683 0.00000 188 3.6040 0.00000 189 3.7055 0.00000 190 3.7069 0.00000 191 3.9065 0.00000 192 3.9267 0.00000 193 4.1606 0.00000 194 4.1658 0.00000 195 4.3177 0.00000 196 4.3995 0.00000 197 4.4977 0.00000 198 4.5103 0.00000 199 4.6658 0.00000 200 4.6887 0.00000 201 4.7963 0.00000 202 4.8446 0.00000 203 4.8498 0.00000 204 4.9689 0.00000 205 4.9817 0.00000 206 5.0086 0.00000 207 5.0571 0.00000 208 5.1877 0.00000 209 5.2444 0.00000 210 5.3423 0.00000 211 5.4077 0.00000 212 5.4834 0.00000 213 5.5949 0.00000 214 5.6045 0.00000 215 5.6471 0.00000 216 5.6553 0.00000 217 5.6939 0.00000 218 5.7164 0.00000 219 5.7634 0.00000 220 5.8446 0.00000 221 5.8757 0.00000 222 5.8858 0.00000 223 5.9435 0.00000 224 6.0073 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.012 -0.043 0.018 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.016 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.013 -0.005 0.018 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.016 0.001 -0.002 0.013 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289024 Edisp (eV): -5.32326 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78966.22683 79378.21119-85890.30404 -395.76686 383.40138 323.70102 Hartree 83747.90121 84084.46335-78125.60072 -203.30968 185.75189 188.34465 E(xc) -1470.81117 -1470.15653 -1473.80050 -0.95080 1.03717 0.87706 Local ************************159651.04138 562.36260 -529.55647 -484.81296 n-local -843.10166 -835.38866 -857.03227 -2.84209 0.79842 1.05270 augment 207.37319 208.64405 219.96710 2.34398 -2.57191 -1.66899 Kinetic 6072.18082 6076.77624 6266.01025 38.55947 -38.56602 -28.38275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74487 -6.51955 -5.87819 0.09369 -0.10460 -0.01158 ------------------------------------------------------------------------------------- Total 3.49827 0.92115 -2.85834 0.49031 0.18987 -0.90085 in kB 3.01971 0.79514 -2.46733 0.42324 0.16389 -0.77761 external pressure = 0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.336E+01 0.107E+01 0.146E+03 -.271E+01 -.612E+00 -.147E+03 -.645E+00 -.471E+00 0.147E+01 0.896E-04 -.274E-03 0.735E-03 0.336E+01 0.107E+01 0.146E+03 -.271E+01 -.612E+00 -.147E+03 -.645E+00 -.471E+00 0.147E+01 0.896E-04 -.274E-03 0.735E-03 -.583E+00 0.104E+01 -.280E+03 0.340E+00 -.164E+01 0.279E+03 0.251E+00 0.619E+00 0.111E+01 -.357E-03 0.135E-03 -.472E-03 -.583E+00 0.104E+01 -.280E+03 0.340E+00 -.164E+01 0.279E+03 0.251E+00 0.619E+00 0.111E+01 -.357E-03 0.135E-03 -.472E-03 -.808E+01 -.619E+01 -.291E+03 0.685E+01 0.777E+01 0.285E+03 0.120E+01 -.155E+01 0.590E+01 0.244E-02 0.809E-03 0.271E-02 0.478E+01 0.288E+01 0.993E+03 -.600E+01 -.578E+01 -.999E+03 0.121E+01 0.293E+01 0.611E+01 -.287E-03 0.125E-03 0.300E-03 -.808E+01 -.619E+01 -.291E+03 0.685E+01 0.777E+01 0.285E+03 0.120E+01 -.155E+01 0.590E+01 0.244E-02 0.809E-03 0.271E-02 0.478E+01 0.288E+01 0.993E+03 -.600E+01 -.578E+01 -.999E+03 0.121E+01 0.293E+01 0.611E+01 -.287E-03 0.125E-03 0.300E-03 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.985E+01 -.241E-02 0.119E-02 0.282E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.190E+02 0.902E-02 -.501E-02 0.215E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.220E+02 0.985E+01 -.241E-02 0.119E-02 0.282E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.190E+02 0.902E-02 -.501E-02 0.215E-02 -.130E+02 -.878E+02 -.864E+03 0.147E+02 0.985E+02 0.894E+03 -.167E+01 -.107E+02 -.305E+02 -.101E-03 -.234E-02 0.479E-03 -.154E+02 0.235E+03 0.125E+04 0.185E+02 -.277E+03 -.129E+04 -.313E+01 0.422E+02 0.330E+02 0.720E-02 0.297E-02 0.685E-02 -.130E+02 -.878E+02 -.864E+03 0.147E+02 0.985E+02 0.894E+03 -.167E+01 -.107E+02 -.305E+02 -.101E-03 -.234E-02 0.479E-03 -.154E+02 0.235E+03 0.125E+04 0.185E+02 -.277E+03 -.129E+04 -.313E+01 0.422E+02 0.330E+02 0.720E-02 0.297E-02 0.685E-02 0.446E+01 -.205E+03 0.300E+02 -.613E+01 0.246E+03 -.604E+02 0.166E+01 -.411E+02 0.304E+02 0.238E-02 0.227E-02 0.479E-02 0.613E+02 0.991E+02 0.480E+03 -.663E+02 -.112E+03 -.450E+03 0.499E+01 0.132E+02 -.295E+02 0.468E-02 0.165E-02 -.218E-02 0.446E+01 -.205E+03 0.300E+02 -.613E+01 0.246E+03 -.604E+02 0.166E+01 -.411E+02 0.304E+02 0.238E-02 0.227E-02 0.479E-02 0.613E+02 0.991E+02 0.480E+03 -.663E+02 -.112E+03 -.450E+03 0.499E+01 0.132E+02 -.295E+02 0.468E-02 0.165E-02 -.218E-02 0.176E+03 0.143E+03 -.231E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.847E+01 -.557E-02 -.475E-03 -.719E-05 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.728E+01 0.852E-03 -.271E-02 0.150E-02 0.176E+03 0.143E+03 -.231E+03 -.210E+03 -.170E+03 0.223E+03 0.343E+02 0.264E+02 0.847E+01 -.557E-02 -.475E-03 -.719E-05 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.728E+01 0.852E-03 -.271E-02 0.150E-02 -.797E+01 -.164E+02 0.198E+03 -.612E+01 0.105E+02 -.234E+03 0.141E+02 0.591E+01 0.354E+02 0.434E-02 -.862E-04 0.313E-02 0.178E+02 0.298E+02 0.598E+03 -.878E+01 -.412E+02 -.572E+03 -.903E+01 0.113E+02 -.264E+02 0.655E-02 -.473E-02 0.250E-02 -.797E+01 -.164E+02 0.198E+03 -.612E+01 0.105E+02 -.234E+03 0.141E+02 0.591E+01 0.354E+02 0.434E-02 -.862E-04 0.313E-02 0.178E+02 0.298E+02 0.598E+03 -.878E+01 -.412E+02 -.572E+03 -.903E+01 0.113E+02 -.264E+02 0.655E-02 -.473E-02 0.250E-02 -.351E+02 0.398E+02 0.938E+02 0.707E+02 -.502E+02 -.740E+02 -.356E+02 0.104E+02 -.199E+02 0.416E-02 -.131E-01 0.355E-02 0.455E+02 -.551E+02 0.737E+03 -.688E+02 0.629E+02 -.726E+03 0.233E+02 -.777E+01 -.110E+02 0.420E-02 0.401E-02 -.120E-02 -.351E+02 0.398E+02 0.938E+02 0.707E+02 -.502E+02 -.740E+02 -.356E+02 0.104E+02 -.199E+02 0.416E-02 -.131E-01 0.355E-02 0.455E+02 -.551E+02 0.737E+03 -.688E+02 0.629E+02 -.726E+03 0.233E+02 -.777E+01 -.110E+02 0.420E-02 0.401E-02 -.120E-02 0.543E+02 -.288E+02 0.173E+03 -.752E+02 0.387E+02 -.142E+03 0.209E+02 -.983E+01 -.306E+02 0.382E-02 0.335E-02 -.117E-03 -.574E+02 -.994E+01 0.517E+03 0.435E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.278E-02 -.585E-03 0.709E-02 0.543E+02 -.288E+02 0.173E+03 -.752E+02 0.387E+02 -.142E+03 0.209E+02 -.983E+01 -.306E+02 0.382E-02 0.335E-02 -.117E-03 -.574E+02 -.994E+01 0.517E+03 0.435E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.278E-02 -.585E-03 0.709E-02 0.195E+01 -.740E+01 -.759E+03 -.199E+02 0.908E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.478E-02 -.407E-02 0.675E-03 0.339E+02 0.676E+01 -.109E+04 -.548E+02 0.942E+01 0.111E+04 0.208E+02 -.162E+02 -.280E+02 -.357E-02 -.256E-02 -.328E-02 0.195E+01 -.740E+01 -.759E+03 -.199E+02 0.908E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.478E-02 -.407E-02 0.675E-03 0.339E+02 0.676E+01 -.109E+04 -.548E+02 0.942E+01 0.111E+04 0.208E+02 -.162E+02 -.280E+02 -.357E-02 -.256E-02 -.328E-02 0.266E+01 0.181E-01 -.783E+03 0.142E+02 0.272E+01 0.810E+03 -.169E+02 -.270E+01 -.266E+02 -.473E-02 -.121E-02 -.516E-02 -.337E+02 0.101E+02 -.108E+04 0.555E+02 0.751E+01 0.111E+04 -.218E+02 -.176E+02 -.268E+02 -.682E-02 0.523E-02 -.242E-02 0.266E+01 0.181E-01 -.783E+03 0.142E+02 0.272E+01 0.810E+03 -.169E+02 -.270E+01 -.266E+02 -.473E-02 -.121E-02 -.516E-02 -.337E+02 0.101E+02 -.108E+04 0.555E+02 0.751E+01 0.111E+04 -.218E+02 -.176E+02 -.268E+02 -.682E-02 0.523E-02 -.242E-02 -.335E+02 -.287E+02 -.110E+04 0.609E+02 0.312E+02 0.107E+04 -.274E+02 -.247E+01 0.320E+02 -.109E-01 0.764E-02 -.563E-02 0.553E+01 -.788E+01 -.394E+03 -.425E+01 0.233E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.428E-02 0.280E-02 0.152E-03 -.335E+02 -.287E+02 -.110E+04 0.609E+02 0.312E+02 0.107E+04 -.274E+02 -.247E+01 0.320E+02 -.109E-01 0.764E-02 -.563E-02 0.553E+01 -.788E+01 -.394E+03 -.425E+01 0.233E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.428E-02 0.280E-02 0.152E-03 0.109E+02 -.530E+02 -.241E+02 -.127E+02 0.594E+02 0.291E+02 0.189E+01 -.635E+01 -.505E+01 0.196E-03 0.218E-05 0.494E-03 0.181E+01 0.123E+02 0.173E+03 -.721E-01 -.152E+02 -.178E+03 -.174E+01 0.288E+01 0.445E+01 0.286E-03 -.106E-03 0.439E-03 0.109E+02 -.530E+02 -.241E+02 -.127E+02 0.594E+02 0.291E+02 0.189E+01 -.635E+01 -.505E+01 0.196E-03 0.218E-05 0.494E-03 0.181E+01 0.123E+02 0.173E+03 -.721E-01 -.152E+02 -.178E+03 -.174E+01 0.288E+01 0.445E+01 0.286E-03 -.106E-03 0.439E-03 -.491E+02 0.306E+02 -.544E+01 0.553E+02 -.350E+02 0.886E+01 -.611E+01 0.442E+01 -.339E+01 -.170E-03 0.138E-03 0.340E-03 0.413E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.227E+01 -.129E-03 0.222E-03 -.513E-05 -.491E+02 0.306E+02 -.544E+01 0.553E+02 -.350E+02 0.886E+01 -.611E+01 0.442E+01 -.339E+01 -.170E-03 0.138E-03 0.340E-03 0.413E+02 -.238E+02 0.136E+03 -.467E+02 0.289E+02 -.139E+03 0.540E+01 -.508E+01 0.227E+01 -.129E-03 0.222E-03 -.513E-05 0.565E+02 0.502E+02 0.587E+02 -.625E+02 -.551E+02 -.618E+02 0.600E+01 0.494E+01 0.303E+01 0.294E-03 -.616E-03 0.595E-03 -.352E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.345E+00 -.272E-03 -.998E-04 0.979E-06 0.565E+02 0.502E+02 0.587E+02 -.625E+02 -.551E+02 -.618E+02 0.600E+01 0.494E+01 0.303E+01 0.294E-03 -.616E-03 0.595E-03 -.352E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.345E+00 -.272E-03 -.998E-04 0.979E-06 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.664E+02 -.224E+02 0.288E+01 -.738E+01 0.534E+00 -.135E-03 0.419E-03 0.504E-03 -.948E+01 0.230E+02 0.190E+03 0.101E+02 -.286E+02 -.195E+03 -.651E+00 0.554E+01 0.469E+01 0.106E-03 0.110E-03 0.275E-04 0.258E+02 -.591E+02 0.219E+02 -.287E+02 0.664E+02 -.224E+02 0.288E+01 -.738E+01 0.534E+00 -.135E-03 0.419E-03 0.504E-03 -.948E+01 0.230E+02 0.190E+03 0.101E+02 -.286E+02 -.195E+03 -.651E+00 0.554E+01 0.469E+01 0.106E-03 0.110E-03 0.275E-04 -.688E+02 -.180E+02 0.725E+02 0.761E+02 0.192E+02 -.754E+02 -.734E+01 -.123E+01 0.295E+01 -.375E-03 0.176E-03 0.420E-03 0.349E+00 -.266E+01 0.161E+03 -.362E+01 0.320E+01 -.166E+03 0.329E+01 -.539E+00 0.463E+01 -.383E-03 0.652E-04 -.215E-03 -.688E+02 -.180E+02 0.725E+02 0.761E+02 0.192E+02 -.754E+02 -.734E+01 -.123E+01 0.295E+01 -.375E-03 0.176E-03 0.420E-03 0.349E+00 -.266E+01 0.161E+03 -.362E+01 0.320E+01 -.166E+03 0.329E+01 -.539E+00 0.463E+01 -.383E-03 0.652E-04 -.215E-03 0.297E+02 0.269E+02 0.823E+02 -.319E+02 -.308E+02 -.862E+02 0.218E+01 0.388E+01 0.386E+01 0.803E-04 0.363E-03 0.129E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 0.281E-03 0.285E-04 0.450E-03 0.297E+02 0.269E+02 0.823E+02 -.319E+02 -.308E+02 -.862E+02 0.218E+01 0.388E+01 0.386E+01 0.803E-04 0.363E-03 0.129E-03 -.601E+02 -.338E+02 0.114E+03 0.669E+02 0.378E+02 -.116E+03 -.683E+01 -.393E+01 0.162E+01 0.281E-03 0.285E-04 0.450E-03 0.264E+01 -.209E+02 -.407E+02 -.380E+01 0.252E+02 0.350E+02 0.117E+01 -.426E+01 0.568E+01 -.291E-03 0.897E-04 0.194E-04 0.162E+02 0.623E+02 -.148E+03 -.165E+02 -.694E+02 0.145E+03 0.310E+00 0.715E+01 0.255E+01 -.504E-04 -.236E-03 -.285E-03 0.264E+01 -.209E+02 -.407E+02 -.380E+01 0.252E+02 0.350E+02 0.117E+01 -.426E+01 0.568E+01 -.291E-03 0.897E-04 0.194E-04 0.162E+02 0.623E+02 -.148E+03 -.165E+02 -.694E+02 0.145E+03 0.310E+00 0.715E+01 0.255E+01 -.504E-04 -.236E-03 -.285E-03 -.497E+02 0.137E+02 -.105E+03 0.560E+02 -.177E+02 0.103E+03 -.627E+01 0.399E+01 0.138E+01 0.412E-04 -.262E-03 0.371E-05 -.510E+02 -.202E+02 -.150E+03 0.573E+02 0.227E+02 0.146E+03 -.632E+01 -.247E+01 0.310E+01 0.268E-03 -.789E-04 -.416E-03 -.497E+02 0.137E+02 -.105E+03 0.560E+02 -.177E+02 0.103E+03 -.627E+01 0.399E+01 0.138E+01 0.412E-04 -.262E-03 0.371E-05 -.510E+02 -.202E+02 -.150E+03 0.573E+02 0.227E+02 0.146E+03 -.632E+01 -.247E+01 0.310E+01 0.268E-03 -.789E-04 -.416E-03 0.477E+02 0.155E+02 -.106E+03 -.538E+02 -.196E+02 0.104E+03 0.601E+01 0.401E+01 0.150E+01 0.437E-03 0.210E-03 0.726E-05 0.519E+02 -.175E+02 -.147E+03 -.584E+02 0.198E+02 0.144E+03 0.650E+01 -.233E+01 0.318E+01 0.156E-03 0.859E-04 -.536E-04 0.477E+02 0.155E+02 -.106E+03 -.538E+02 -.196E+02 0.104E+03 0.601E+01 0.401E+01 0.150E+01 0.437E-03 0.210E-03 0.726E-05 0.519E+02 -.175E+02 -.147E+03 -.584E+02 0.198E+02 0.144E+03 0.650E+01 -.233E+01 0.318E+01 0.156E-03 0.859E-04 -.536E-04 -.279E+01 -.138E+02 -.477E+02 0.387E+01 0.176E+02 0.425E+02 -.110E+01 -.378E+01 0.522E+01 -.292E-03 -.506E-03 0.490E-03 -.134E+02 0.660E+02 -.153E+03 0.135E+02 -.735E+02 0.151E+03 -.104E+00 0.747E+01 0.208E+01 -.324E-03 0.191E-03 -.283E-03 -.279E+01 -.138E+02 -.477E+02 0.387E+01 0.176E+02 0.425E+02 -.110E+01 -.378E+01 0.522E+01 -.292E-03 -.506E-03 0.490E-03 -.134E+02 0.660E+02 -.153E+03 0.135E+02 -.735E+02 0.151E+03 -.104E+00 0.747E+01 0.208E+01 -.324E-03 0.191E-03 -.283E-03 0.562E+02 -.588E+02 -.207E+03 -.619E+02 0.646E+02 0.209E+03 0.573E+01 -.590E+01 -.181E+01 -.353E-04 -.165E-03 -.868E-03 0.388E+02 0.110E+02 -.336E+01 -.455E+02 -.126E+02 -.727E+00 0.665E+01 0.159E+01 0.405E+01 -.474E-04 0.241E-03 0.425E-03 0.562E+02 -.588E+02 -.207E+03 -.619E+02 0.646E+02 0.209E+03 0.573E+01 -.590E+01 -.181E+01 -.353E-04 -.165E-03 -.868E-03 0.388E+02 0.110E+02 -.336E+01 -.455E+02 -.126E+02 -.727E+00 0.665E+01 0.159E+01 0.405E+01 -.474E-04 0.241E-03 0.425E-03 -.360E+01 0.531E+02 -.247E+03 0.394E+01 -.588E+02 0.253E+03 -.357E+00 0.573E+01 -.622E+01 -.411E-03 0.847E-04 -.442E-03 -.333E+02 0.222E+02 -.609E+01 0.396E+02 -.249E+02 0.218E+01 -.633E+01 0.270E+01 0.386E+01 -.421E-04 0.411E-04 0.222E-03 -.360E+01 0.531E+02 -.247E+03 0.394E+01 -.588E+02 0.253E+03 -.357E+00 0.573E+01 -.622E+01 -.411E-03 0.847E-04 -.442E-03 -.333E+02 0.222E+02 -.609E+01 0.396E+02 -.249E+02 0.218E+01 -.633E+01 0.270E+01 0.386E+01 -.421E-04 0.411E-04 0.222E-03 ----------------------------------------------------------------------------------------------- 0.158E+01 0.353E+02 0.150E+03 0.320E-12 -.306E-12 -.451E-11 -.159E+01 -.353E+02 -.150E+03 0.158E-01 -.906E-02 0.420E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19311 -0.13738 15.13915 0.009501 0.004268 0.000337 3.41213 4.81291 15.13915 0.009501 0.004268 0.000337 6.92655 9.13684 21.22170 0.005180 0.019161 0.001813 3.32132 4.18654 21.22170 0.005180 0.019161 0.001813 3.23358 8.19323 19.01029 -0.021917 0.037700 -0.004621 3.85293 1.50888 12.63417 -0.004142 0.031464 0.006510 6.83882 3.24293 19.01029 -0.021917 0.037700 -0.004621 0.24769 6.45917 12.63417 -0.004142 0.031464 0.006510 0.87029 2.45167 18.78971 0.011516 -0.013289 -0.002196 6.36032 7.39356 12.30917 -0.023658 0.020169 -0.004106 4.47553 7.40197 18.78971 0.011516 -0.013289 -0.002196 2.75508 2.44326 12.30917 -0.023658 0.020169 -0.004106 3.31192 8.73220 20.48540 -0.008827 0.000224 -0.003521 3.94115 0.35107 11.78130 0.009049 -0.056399 -0.031918 6.91716 3.78191 20.48540 -0.008827 0.000224 -0.003521 0.33591 5.30137 11.78130 0.009049 -0.056399 -0.031918 3.11361 9.34790 18.14882 0.001128 -0.009893 0.005300 3.60433 0.99451 14.10385 0.002655 -0.024046 0.034275 6.71884 4.39761 18.14882 0.001128 -0.009893 0.005300 -0.00090 5.94480 14.10385 0.002655 -0.024046 0.034275 2.06547 7.28281 18.94105 0.010827 0.004435 0.001243 5.15278 2.27834 12.71093 0.038300 0.015973 0.014470 5.67070 2.33252 18.94105 0.010827 0.004435 0.001243 1.54755 7.22863 12.71093 0.038300 0.015973 0.014470 1.14362 0.61858 16.57397 -0.009902 0.024742 0.007649 5.45408 8.78034 14.20987 0.015589 -0.015721 0.040626 4.74886 5.56888 16.57397 -0.009902 0.024742 0.007649 1.84885 3.83004 14.20987 0.015589 -0.015721 0.040626 1.87384 5.13207 16.64288 -0.010711 0.034357 0.005873 4.91851 4.60934 13.87833 0.008062 -0.012929 -0.006437 5.47907 0.18178 16.64288 -0.010711 0.034357 0.005873 1.31328 9.55963 13.87833 0.008062 -0.012929 -0.006437 0.54954 7.71998 15.88284 -0.002217 0.024530 0.040323 6.72486 1.88257 14.65854 0.019608 0.021969 -0.017772 4.15477 2.76968 15.88284 -0.002217 0.024530 0.040323 3.11963 6.83286 14.65854 0.019608 0.021969 -0.017772 1.25044 0.58281 20.65446 -0.020027 0.032310 0.018158 1.22954 7.87742 21.99139 -0.014615 -0.018375 -0.001021 4.85567 5.53311 20.65446 -0.020027 0.032310 0.018158 4.83478 2.92713 21.99139 -0.014615 -0.018375 -0.001021 1.75144 5.50329 20.75519 -0.013899 0.031578 -0.016638 1.82159 2.92042 21.98037 0.010753 -0.048514 -0.005769 5.35668 0.55299 20.75519 -0.013899 0.031578 -0.016638 5.42682 7.87072 21.98037 0.010753 -0.048514 -0.005769 3.40100 5.13608 23.14580 -0.014549 0.007803 -0.005458 3.29124 3.38989 19.38833 -0.010152 -0.007287 -0.001974 7.00624 0.18579 23.14580 -0.014549 0.007803 -0.005458 6.89647 8.34018 19.38833 -0.010152 -0.007287 -0.001974 0.93538 1.35128 17.18119 0.005465 -0.019384 -0.017428 5.78747 8.24284 13.37688 -0.001895 0.005128 -0.023537 4.54061 6.30158 17.18119 0.005465 -0.019384 -0.017428 2.18224 3.29254 13.37688 -0.001895 0.005128 -0.023537 1.86192 0.10865 16.99544 0.016955 -0.009495 0.005723 4.76962 9.43223 13.91028 -0.006144 0.010074 -0.025239 5.46715 5.05894 16.99544 0.016955 -0.009495 0.005723 1.16438 4.48193 13.91028 -0.006144 0.010074 -0.025239 1.16043 4.56968 16.28608 -0.007215 -0.001506 -0.006726 5.77461 5.12718 13.91935 -0.001651 0.020307 0.004877 4.76567 9.51997 16.28608 -0.007215 -0.001506 -0.006726 2.16937 0.17689 13.91935 -0.001651 0.020307 0.004877 1.49987 6.04335 16.56564 0.009550 -0.034923 0.001646 5.02209 3.84114 13.24348 -0.007818 0.000063 -0.006819 5.10511 1.09305 16.56564 0.009550 -0.034923 0.001646 1.41685 8.79144 13.24348 -0.007818 0.000063 -0.006819 1.45300 7.86636 15.51667 0.016646 0.002414 -0.007249 6.12417 1.99281 13.81286 0.003170 -0.009225 0.009416 5.05824 2.91606 15.51667 0.016646 0.002414 -0.007249 2.51893 6.94310 13.81286 0.003170 -0.009225 0.009416 0.19457 7.03544 15.18304 -0.000884 -0.030935 -0.021283 0.34715 2.36328 14.44914 -0.021473 -0.019356 0.013205 3.79980 2.08514 15.18304 -0.000884 -0.030935 -0.021283 3.95239 7.31358 14.44914 -0.021473 -0.019356 0.013205 1.09516 1.17497 19.85559 0.002683 0.005693 0.003409 1.19724 6.94469 21.64569 -0.004250 0.007353 0.007659 4.70040 6.12527 19.85559 0.002683 0.005693 0.003409 4.80247 1.99439 21.64569 -0.004250 0.007353 0.007659 2.07263 0.05755 20.46038 0.033339 -0.025323 -0.013844 2.07335 8.19801 21.56423 -0.001527 0.001306 -0.009158 5.67787 5.00784 20.46038 0.033339 -0.025323 -0.013844 5.67858 3.24771 21.56423 -0.001527 0.001306 -0.009158 0.94103 4.95898 20.54171 -0.009984 0.000206 -0.009816 0.97409 3.21739 21.55301 -0.007928 0.000557 -0.003249 4.54627 0.00868 20.54171 -0.009984 0.000206 -0.009816 4.57932 8.16768 21.55301 -0.007928 0.000557 -0.003249 1.91514 6.09874 19.94080 -0.004049 -0.015659 0.017185 1.83100 1.96910 21.70044 -0.007807 0.024818 0.009420 5.52038 1.14845 19.94080 -0.004049 -0.015659 0.017185 5.43623 6.91939 21.70044 -0.007807 0.024818 0.009420 2.72857 5.80141 23.37544 0.012350 -0.009557 -0.023318 2.47074 3.18427 18.88167 0.009443 -0.000730 0.003316 6.33380 0.85111 23.37544 0.012350 -0.009557 -0.023318 6.07598 8.13457 18.88167 0.009443 -0.000730 0.003316 -0.18670 -0.45983 23.87258 -0.013627 -0.002830 0.023525 0.47351 7.99712 18.90142 -0.000899 -0.003221 -0.006860 3.41854 4.49046 23.87258 -0.013627 -0.002830 0.023525 4.07874 3.04682 18.90142 -0.000899 -0.003221 -0.006860 ----------------------------------------------------------------------------------- total drift: 0.000480 -0.000635 -0.002378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7943252802 eV energy without entropy= -504.7943252799 energy(sigma->0) = -504.79432528 d Force = 0.6553348E-03[ 0.103E-04, 0.130E-02] d Energy = 0.6879887E-03-0.327E-04 d Force =-0.2184299E+02[-0.218E+02,-0.219E+02] d Ewald =-0.2184299E+02-0.170E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8530863E-03 (-0.6088976E-01) number of electron 319.9999999 magnetization augmentation part 24.2929726 magnetization free energy = -0.499470204920E+03 energy without entropy= -0.499470204920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1200811E-02 (-0.1333864E-02) number of electron 319.9999999 magnetization augmentation part 24.2932655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 0.9762 free energy = -0.499471405731E+03 energy without entropy= -0.499471405731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6851506E-04 (-0.3023000E-04) number of electron 319.9999999 magnetization augmentation part 24.2931862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 0.9871 1.7749 free energy = -0.499471337216E+03 energy without entropy= -0.499471337216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1629745E-05 (-0.2499585E-04) number of electron 319.9999999 magnetization augmentation part 24.2931531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.0360 1.0047 1.0047 free energy = -0.499471335586E+03 energy without entropy= -0.499471335586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1406846E-05 (-0.5958154E-05) number of electron 319.9999999 magnetization augmentation part 24.2931531 magnetization free energy = -0.499471334179E+03 energy without entropy= -0.499471334179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6413 2 -41.6413 3 -44.6197 4 -44.6197 5-100.0922 6 -96.0334 7-100.0922 8 -96.0334 9 -79.8552 10 -75.6969 11 -79.8552 12 -75.6969 13 -80.1935 14 -75.2982 15 -80.1935 16 -75.2982 17 -79.4240 18 -76.1768 19 -79.4240 20 -76.1768 21 -79.7787 22 -75.9479 23 -79.7787 24 -75.9479 25 -78.5512 26 -77.0985 27 -78.5512 28 -77.0985 29 -78.4644 30 -76.6473 31 -78.4644 32 -76.6473 33 -77.5696 34 -77.3015 35 -77.5696 36 -77.3015 37 -80.7640 38 -80.7518 39 -80.7640 40 -80.7518 41 -80.7179 42 -80.5843 43 -80.7179 44 -80.5843 45 -81.6519 46 -79.9054 47 -81.6519 48 -79.9054 49 -42.4909 50 -39.3727 51 -42.4909 52 -39.3727 53 -42.3260 54 -40.5348 55 -42.3260 56 -40.5348 57 -42.3261 58 -39.8481 59 -42.3261 60 -39.8481 61 -41.9499 62 -39.7687 63 -41.9499 64 -39.7687 65 -41.3960 66 -39.6896 67 -41.3960 68 -39.6896 69 -40.0548 70 -41.0273 71 -40.0548 72 -41.0273 73 -43.7601 74 -44.1893 75 -43.7601 76 -44.1893 77 -44.1425 78 -44.1442 79 -44.1425 80 -44.1442 81 -44.0623 82 -44.0896 83 -44.0623 84 -44.0896 85 -43.4643 86 -44.0691 87 -43.4643 88 -44.0691 89 -45.4940 90 -43.2999 91 -45.4940 92 -43.2999 93 -45.4801 94 -43.2486 95 -45.4801 96 -43.2486 E-fermi : -1.7129 XC(G=0): -4.2310 alpha+bet : -3.1374 Fermi energy: -1.7128773149 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5397 2.00000 2 -28.5217 2.00000 3 -26.3529 2.00000 4 -26.3432 2.00000 5 -25.7345 2.00000 6 -25.6385 2.00000 7 -25.5333 2.00000 8 -25.4537 2.00000 9 -25.4364 2.00000 10 -25.2041 2.00000 11 -25.0838 2.00000 12 -25.0358 2.00000 13 -24.6290 2.00000 14 -24.6222 2.00000 15 -24.4558 2.00000 16 -24.4338 2.00000 17 -24.3987 2.00000 18 -24.3793 2.00000 19 -24.3378 2.00000 20 -24.3241 2.00000 21 -24.1584 2.00000 22 -24.0566 2.00000 23 -23.3241 2.00000 24 -23.2979 2.00000 25 -23.1851 2.00000 26 -23.1813 2.00000 27 -22.1992 2.00000 28 -22.1990 2.00000 29 -21.8335 2.00000 30 -21.8257 2.00000 31 -21.6309 2.00000 32 -21.5483 2.00000 33 -21.3125 2.00000 34 -21.2019 2.00000 35 -20.3833 2.00000 36 -20.3201 2.00000 37 -20.3001 2.00000 38 -20.2688 2.00000 39 -20.1164 2.00000 40 -20.0433 2.00000 41 -14.8511 2.00000 42 -14.4597 2.00000 43 -14.2101 2.00000 44 -14.1858 2.00000 45 -13.8724 2.00000 46 -13.7456 2.00000 47 -13.4822 2.00000 48 -13.1534 2.00000 49 -12.9707 2.00000 50 -12.8476 2.00000 51 -12.8413 2.00000 52 -12.8290 2.00000 53 -12.6146 2.00000 54 -12.5854 2.00000 55 -12.0654 2.00000 56 -11.8640 2.00000 57 -11.7902 2.00000 58 -11.6461 2.00000 59 -11.5927 2.00000 60 -11.3377 2.00000 61 -11.3092 2.00000 62 -11.2337 2.00000 63 -11.0516 2.00000 64 -10.8954 2.00000 65 -10.8258 2.00000 66 -10.7238 2.00000 67 -10.7221 2.00000 68 -10.6989 2.00000 69 -10.5958 2.00000 70 -10.4904 2.00000 71 -10.4129 2.00000 72 -10.2568 2.00000 73 -10.1826 2.00000 74 -10.0626 2.00000 75 -10.0419 2.00000 76 -10.0291 2.00000 77 -9.9888 2.00000 78 -9.7753 2.00000 79 -9.7642 2.00000 80 -9.7567 2.00000 81 -9.7380 2.00000 82 -9.6225 2.00000 83 -9.6136 2.00000 84 -9.4921 2.00000 85 -9.1748 2.00000 86 -8.8872 2.00000 87 -8.7316 2.00000 88 -8.6926 2.00000 89 -8.5216 2.00000 90 -8.4897 2.00000 91 -8.4865 2.00000 92 -8.3666 2.00000 93 -8.3658 2.00000 94 -8.3267 2.00000 95 -8.2220 2.00000 96 -8.1774 2.00000 97 -8.1032 2.00000 98 -8.0973 2.00000 99 -7.9865 2.00000 100 -7.9774 2.00000 101 -7.9186 2.00000 102 -7.9154 2.00000 103 -7.9069 2.00000 104 -7.8473 2.00000 105 -7.8285 2.00000 106 -7.8256 2.00000 107 -7.7614 2.00000 108 -7.7496 2.00000 109 -7.7336 2.00000 110 -7.5403 2.00000 111 -7.5286 2.00000 112 -7.4918 2.00000 113 -7.4726 2.00000 114 -7.3226 2.00000 115 -7.1527 2.00000 116 -6.9519 2.00000 117 -6.8061 2.00000 118 -6.7809 2.00000 119 -6.7728 2.00000 120 -6.7330 2.00000 121 -6.7171 2.00000 122 -6.6837 2.00000 123 -6.4999 2.00000 124 -6.4982 2.00000 125 -6.3450 2.00000 126 -6.3290 2.00000 127 -6.2433 2.00000 128 -6.2410 2.00000 129 -6.1929 2.00000 130 -6.0601 2.00000 131 -6.0503 2.00000 132 -5.9910 2.00000 133 -5.3885 2.00000 134 -5.3427 2.00000 135 -5.3323 2.00000 136 -5.2278 2.00000 137 -5.0634 2.00000 138 -5.0038 2.00000 139 -4.8638 2.00000 140 -4.7692 2.00000 141 -4.5205 2.00000 142 -4.4931 2.00000 143 -4.4403 2.00000 144 -4.2932 2.00000 145 -4.2771 2.00000 146 -4.1668 2.00000 147 -3.9361 2.00000 148 -3.9122 2.00000 149 -3.8107 2.00000 150 -3.8073 2.00000 151 -3.7062 2.00000 152 -3.6854 2.00000 153 -3.5604 2.00000 154 -3.4322 2.00000 155 -2.4693 2.00000 156 -2.4086 2.00000 157 -2.2512 2.00000 158 -2.1484 2.00000 159 -1.9482 2.00000 160 -1.9228 2.00000 161 -1.5054 0.00000 162 -0.2788 0.00000 163 -0.0020 0.00000 164 0.3672 0.00000 165 1.0189 0.00000 166 1.2524 0.00000 167 1.5204 0.00000 168 1.8392 0.00000 169 1.9605 0.00000 170 1.9834 0.00000 171 1.9911 0.00000 172 2.2542 0.00000 173 2.4525 0.00000 174 2.4943 0.00000 175 2.6808 0.00000 176 2.7630 0.00000 177 2.8721 0.00000 178 2.9356 0.00000 179 2.9914 0.00000 180 3.0035 0.00000 181 3.0179 0.00000 182 3.1650 0.00000 183 3.2055 0.00000 184 3.2955 0.00000 185 3.3962 0.00000 186 3.4649 0.00000 187 3.5380 0.00000 188 3.7311 0.00000 189 3.7615 0.00000 190 3.7997 0.00000 191 3.8047 0.00000 192 3.9399 0.00000 193 4.1097 0.00000 194 4.1208 0.00000 195 4.1524 0.00000 196 4.2070 0.00000 197 4.2655 0.00000 198 4.4587 0.00000 199 4.5089 0.00000 200 4.5955 0.00000 201 4.7215 0.00000 202 4.9807 0.00000 203 4.9903 0.00000 204 5.0482 0.00000 205 5.1632 0.00000 206 5.2336 0.00000 207 5.2737 0.00000 208 5.2919 0.00000 209 5.3285 0.00000 210 5.3553 0.00000 211 5.4654 0.00000 212 5.5070 0.00000 213 5.5481 0.00000 214 5.5783 0.00000 215 5.6447 0.00000 216 5.6559 0.00000 217 5.7478 0.00000 218 5.7898 0.00000 219 5.8075 0.00000 220 5.8538 0.00000 221 5.8868 0.00000 222 5.9615 0.00000 223 5.9750 0.00000 224 6.0653 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5331 2.00000 2 -28.5241 2.00000 3 -26.3500 2.00000 4 -26.3452 2.00000 5 -25.7157 2.00000 6 -25.6697 2.00000 7 -25.5106 2.00000 8 -25.4723 2.00000 9 -25.3892 2.00000 10 -25.2738 2.00000 11 -25.0762 2.00000 12 -25.0532 2.00000 13 -24.6835 2.00000 14 -24.6715 2.00000 15 -24.4497 2.00000 16 -24.4454 2.00000 17 -24.4385 2.00000 18 -24.4311 2.00000 19 -24.2261 2.00000 20 -24.1944 2.00000 21 -24.1363 2.00000 22 -24.0597 2.00000 23 -23.3191 2.00000 24 -23.3060 2.00000 25 -23.1837 2.00000 26 -23.1819 2.00000 27 -22.1963 2.00000 28 -22.1961 2.00000 29 -21.8624 2.00000 30 -21.8616 2.00000 31 -21.5852 2.00000 32 -21.5436 2.00000 33 -21.2763 2.00000 34 -21.2240 2.00000 35 -20.3650 2.00000 36 -20.3273 2.00000 37 -20.3036 2.00000 38 -20.2940 2.00000 39 -20.0925 2.00000 40 -20.0561 2.00000 41 -14.8236 2.00000 42 -14.6484 2.00000 43 -14.2043 2.00000 44 -14.1916 2.00000 45 -13.8766 2.00000 46 -13.7982 2.00000 47 -13.3421 2.00000 48 -13.2765 2.00000 49 -13.0981 2.00000 50 -13.0444 2.00000 51 -12.7940 2.00000 52 -12.7687 2.00000 53 -12.5803 2.00000 54 -12.5188 2.00000 55 -11.9836 2.00000 56 -11.9376 2.00000 57 -11.6101 2.00000 58 -11.5322 2.00000 59 -11.5028 2.00000 60 -11.2893 2.00000 61 -11.2628 2.00000 62 -11.2485 2.00000 63 -10.9973 2.00000 64 -10.9015 2.00000 65 -10.8259 2.00000 66 -10.7801 2.00000 67 -10.7567 2.00000 68 -10.6518 2.00000 69 -10.5802 2.00000 70 -10.4970 2.00000 71 -10.3042 2.00000 72 -10.2360 2.00000 73 -10.1162 2.00000 74 -10.0896 2.00000 75 -10.0479 2.00000 76 -10.0078 2.00000 77 -9.9816 2.00000 78 -9.9792 2.00000 79 -9.7707 2.00000 80 -9.7568 2.00000 81 -9.6993 2.00000 82 -9.5950 2.00000 83 -9.5574 2.00000 84 -9.4585 2.00000 85 -9.1305 2.00000 86 -8.8904 2.00000 87 -8.8192 2.00000 88 -8.7185 2.00000 89 -8.5835 2.00000 90 -8.5539 2.00000 91 -8.3960 2.00000 92 -8.3666 2.00000 93 -8.3284 2.00000 94 -8.2961 2.00000 95 -8.2205 2.00000 96 -8.1425 2.00000 97 -8.1118 2.00000 98 -8.1036 2.00000 99 -8.0662 2.00000 100 -8.0400 2.00000 101 -8.0237 2.00000 102 -7.9825 2.00000 103 -7.9453 2.00000 104 -7.8414 2.00000 105 -7.8232 2.00000 106 -7.7714 2.00000 107 -7.7520 2.00000 108 -7.7131 2.00000 109 -7.6642 2.00000 110 -7.5467 2.00000 111 -7.5160 2.00000 112 -7.5101 2.00000 113 -7.4676 2.00000 114 -7.4639 2.00000 115 -7.0850 2.00000 116 -7.0391 2.00000 117 -6.8326 2.00000 118 -6.8217 2.00000 119 -6.7409 2.00000 120 -6.7226 2.00000 121 -6.6983 2.00000 122 -6.6533 2.00000 123 -6.4287 2.00000 124 -6.4164 2.00000 125 -6.3521 2.00000 126 -6.3405 2.00000 127 -6.2906 2.00000 128 -6.2157 2.00000 129 -6.1912 2.00000 130 -6.1690 2.00000 131 -6.1023 2.00000 132 -6.0788 2.00000 133 -5.4070 2.00000 134 -5.3771 2.00000 135 -5.3180 2.00000 136 -5.2364 2.00000 137 -5.0379 2.00000 138 -5.0031 2.00000 139 -4.8445 2.00000 140 -4.8049 2.00000 141 -4.5123 2.00000 142 -4.5095 2.00000 143 -4.3793 2.00000 144 -4.3213 2.00000 145 -4.2831 2.00000 146 -4.2414 2.00000 147 -3.9494 2.00000 148 -3.9428 2.00000 149 -3.7904 2.00000 150 -3.7759 2.00000 151 -3.7085 2.00000 152 -3.7069 2.00000 153 -3.5181 2.00000 154 -3.4542 2.00000 155 -2.4407 2.00000 156 -2.4119 2.00000 157 -2.2221 2.00000 158 -2.1713 2.00000 159 -1.9488 2.00000 160 -1.9367 2.00000 161 -1.1566 0.00000 162 -0.4427 0.00000 163 0.3411 0.00000 164 0.4698 0.00000 165 0.7325 0.00000 166 1.1872 0.00000 167 1.4851 0.00000 168 1.6480 0.00000 169 1.8206 0.00000 170 1.8509 0.00000 171 2.1852 0.00000 172 2.3432 0.00000 173 2.4745 0.00000 174 2.4786 0.00000 175 2.5840 0.00000 176 2.7266 0.00000 177 2.7857 0.00000 178 2.9107 0.00000 179 3.0786 0.00000 180 3.0793 0.00000 181 3.1199 0.00000 182 3.1624 0.00000 183 3.3028 0.00000 184 3.3761 0.00000 185 3.3839 0.00000 186 3.4798 0.00000 187 3.5286 0.00000 188 3.6569 0.00000 189 3.7859 0.00000 190 3.8245 0.00000 191 3.9081 0.00000 192 4.0322 0.00000 193 4.1984 0.00000 194 4.2463 0.00000 195 4.3120 0.00000 196 4.3676 0.00000 197 4.4271 0.00000 198 4.5184 0.00000 199 4.6196 0.00000 200 4.6339 0.00000 201 4.8054 0.00000 202 4.8055 0.00000 203 4.8773 0.00000 204 4.9925 0.00000 205 5.0289 0.00000 206 5.1069 0.00000 207 5.1392 0.00000 208 5.2209 0.00000 209 5.2879 0.00000 210 5.4004 0.00000 211 5.4255 0.00000 212 5.4742 0.00000 213 5.5464 0.00000 214 5.5688 0.00000 215 5.6515 0.00000 216 5.6619 0.00000 217 5.7438 0.00000 218 5.7889 0.00000 219 5.8037 0.00000 220 5.8355 0.00000 221 5.9078 0.00000 222 5.9280 0.00000 223 6.0247 0.00000 224 6.0326 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5308 2.00000 2 -28.5308 2.00000 3 -26.3479 2.00000 4 -26.3479 2.00000 5 -25.6815 2.00000 6 -25.6815 2.00000 7 -25.5521 2.00000 8 -25.5521 2.00000 9 -25.2360 2.00000 10 -25.2360 2.00000 11 -25.0958 2.00000 12 -25.0958 2.00000 13 -24.6241 2.00000 14 -24.6241 2.00000 15 -24.4449 2.00000 16 -24.4449 2.00000 17 -24.3885 2.00000 18 -24.3885 2.00000 19 -24.3316 2.00000 20 -24.3316 2.00000 21 -24.1032 2.00000 22 -24.1032 2.00000 23 -23.3115 2.00000 24 -23.3115 2.00000 25 -23.1832 2.00000 26 -23.1832 2.00000 27 -22.1992 2.00000 28 -22.1992 2.00000 29 -21.8310 2.00000 30 -21.8310 2.00000 31 -21.5875 2.00000 32 -21.5875 2.00000 33 -21.2614 2.00000 34 -21.2614 2.00000 35 -20.3476 2.00000 36 -20.3476 2.00000 37 -20.2835 2.00000 38 -20.2835 2.00000 39 -20.0812 2.00000 40 -20.0812 2.00000 41 -14.7068 2.00000 42 -14.7068 2.00000 43 -14.1979 2.00000 44 -14.1979 2.00000 45 -13.6375 2.00000 46 -13.6375 2.00000 47 -13.4536 2.00000 48 -13.4536 2.00000 49 -12.9196 2.00000 50 -12.9196 2.00000 51 -12.8221 2.00000 52 -12.8221 2.00000 53 -12.6424 2.00000 54 -12.6424 2.00000 55 -11.9196 2.00000 56 -11.9196 2.00000 57 -11.6586 2.00000 58 -11.6586 2.00000 59 -11.4955 2.00000 60 -11.4955 2.00000 61 -11.2945 2.00000 62 -11.2945 2.00000 63 -10.9420 2.00000 64 -10.9420 2.00000 65 -10.7933 2.00000 66 -10.7933 2.00000 67 -10.7570 2.00000 68 -10.7570 2.00000 69 -10.5776 2.00000 70 -10.5776 2.00000 71 -10.3115 2.00000 72 -10.3115 2.00000 73 -10.1010 2.00000 74 -10.1010 2.00000 75 -10.0322 2.00000 76 -10.0322 2.00000 77 -9.8451 2.00000 78 -9.8451 2.00000 79 -9.7404 2.00000 80 -9.7404 2.00000 81 -9.7055 2.00000 82 -9.7055 2.00000 83 -9.5766 2.00000 84 -9.5766 2.00000 85 -8.9979 2.00000 86 -8.9979 2.00000 87 -8.7089 2.00000 88 -8.7089 2.00000 89 -8.5178 2.00000 90 -8.5178 2.00000 91 -8.4596 2.00000 92 -8.4596 2.00000 93 -8.3339 2.00000 94 -8.3339 2.00000 95 -8.1660 2.00000 96 -8.1660 2.00000 97 -8.1065 2.00000 98 -8.1065 2.00000 99 -8.0271 2.00000 100 -8.0271 2.00000 101 -7.9643 2.00000 102 -7.9643 2.00000 103 -7.8600 2.00000 104 -7.8600 2.00000 105 -7.7695 2.00000 106 -7.7695 2.00000 107 -7.7395 2.00000 108 -7.7395 2.00000 109 -7.5747 2.00000 110 -7.5747 2.00000 111 -7.5015 2.00000 112 -7.5015 2.00000 113 -7.4627 2.00000 114 -7.4627 2.00000 115 -7.1018 2.00000 116 -7.1018 2.00000 117 -6.8799 2.00000 118 -6.8799 2.00000 119 -6.7155 2.00000 120 -6.7155 2.00000 121 -6.6846 2.00000 122 -6.6846 2.00000 123 -6.4510 2.00000 124 -6.4510 2.00000 125 -6.3194 2.00000 126 -6.3194 2.00000 127 -6.2206 2.00000 128 -6.2206 2.00000 129 -6.1605 2.00000 130 -6.1605 2.00000 131 -6.0268 2.00000 132 -6.0268 2.00000 133 -5.3394 2.00000 134 -5.3394 2.00000 135 -5.2776 2.00000 136 -5.2776 2.00000 137 -5.0459 2.00000 138 -5.0459 2.00000 139 -4.8098 2.00000 140 -4.8098 2.00000 141 -4.4957 2.00000 142 -4.4957 2.00000 143 -4.3415 2.00000 144 -4.3415 2.00000 145 -4.2715 2.00000 146 -4.2715 2.00000 147 -3.9388 2.00000 148 -3.9388 2.00000 149 -3.7767 2.00000 150 -3.7767 2.00000 151 -3.7273 2.00000 152 -3.7273 2.00000 153 -3.4892 2.00000 154 -3.4892 2.00000 155 -2.4308 2.00000 156 -2.4308 2.00000 157 -2.1995 2.00000 158 -2.1995 2.00000 159 -1.9410 2.00000 160 -1.9410 2.00000 161 -1.0790 0.00000 162 -1.0790 0.00000 163 0.4042 0.00000 164 0.4042 0.00000 165 1.2321 0.00000 166 1.2321 0.00000 167 1.5739 0.00000 168 1.5739 0.00000 169 1.9154 0.00000 170 1.9154 0.00000 171 2.1674 0.00000 172 2.1674 0.00000 173 2.4867 0.00000 174 2.4867 0.00000 175 2.6524 0.00000 176 2.6524 0.00000 177 2.8985 0.00000 178 2.8985 0.00000 179 2.9988 0.00000 180 2.9988 0.00000 181 3.1010 0.00000 182 3.1010 0.00000 183 3.2265 0.00000 184 3.2265 0.00000 185 3.4366 0.00000 186 3.4366 0.00000 187 3.5937 0.00000 188 3.5937 0.00000 189 3.7180 0.00000 190 3.7180 0.00000 191 3.9185 0.00000 192 3.9185 0.00000 193 4.2795 0.00000 194 4.2795 0.00000 195 4.3848 0.00000 196 4.3848 0.00000 197 4.4957 0.00000 198 4.4957 0.00000 199 4.6134 0.00000 200 4.6134 0.00000 201 4.7838 0.00000 202 4.7838 0.00000 203 4.9306 0.00000 204 4.9306 0.00000 205 5.0016 0.00000 206 5.0016 0.00000 207 5.2051 0.00000 208 5.2051 0.00000 209 5.2351 0.00000 210 5.2351 0.00000 211 5.4552 0.00000 212 5.4552 0.00000 213 5.5246 0.00000 214 5.5246 0.00000 215 5.6189 0.00000 216 5.6189 0.00000 217 5.7193 0.00000 218 5.7193 0.00000 219 5.8469 0.00000 220 5.8469 0.00000 221 5.9222 0.00000 222 5.9222 0.00000 223 5.9866 0.00000 224 5.9866 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5287 2.00000 2 -28.5285 2.00000 3 -26.3487 2.00000 4 -26.3463 2.00000 5 -25.6752 2.00000 6 -25.6619 2.00000 7 -25.5769 2.00000 8 -25.5676 2.00000 9 -25.2315 2.00000 10 -25.2153 2.00000 11 -25.1155 2.00000 12 -25.1114 2.00000 13 -24.6892 2.00000 14 -24.6846 2.00000 15 -24.4446 2.00000 16 -24.4442 2.00000 17 -24.4416 2.00000 18 -24.4291 2.00000 19 -24.2135 2.00000 20 -24.2110 2.00000 21 -24.0926 2.00000 22 -24.0914 2.00000 23 -23.3195 2.00000 24 -23.3050 2.00000 25 -23.1845 2.00000 26 -23.1821 2.00000 27 -22.1982 2.00000 28 -22.1942 2.00000 29 -21.8698 2.00000 30 -21.8596 2.00000 31 -21.5739 2.00000 32 -21.5416 2.00000 33 -21.2810 2.00000 34 -21.2271 2.00000 35 -20.3654 2.00000 36 -20.3315 2.00000 37 -20.2977 2.00000 38 -20.2953 2.00000 39 -20.0984 2.00000 40 -20.0499 2.00000 41 -14.7770 2.00000 42 -14.7302 2.00000 43 -14.2063 2.00000 44 -14.1893 2.00000 45 -13.7553 2.00000 46 -13.7337 2.00000 47 -13.4252 2.00000 48 -13.3720 2.00000 49 -13.1009 2.00000 50 -13.0584 2.00000 51 -12.8231 2.00000 52 -12.7609 2.00000 53 -12.5574 2.00000 54 -12.5533 2.00000 55 -11.8705 2.00000 56 -11.7863 2.00000 57 -11.6939 2.00000 58 -11.6659 2.00000 59 -11.4612 2.00000 60 -11.3288 2.00000 61 -11.3102 2.00000 62 -11.1544 2.00000 63 -10.9911 2.00000 64 -10.9073 2.00000 65 -10.8219 2.00000 66 -10.8200 2.00000 67 -10.7695 2.00000 68 -10.6727 2.00000 69 -10.6121 2.00000 70 -10.4508 2.00000 71 -10.2576 2.00000 72 -10.2329 2.00000 73 -10.0961 2.00000 74 -10.0905 2.00000 75 -10.0464 2.00000 76 -10.0009 2.00000 77 -9.9891 2.00000 78 -9.9541 2.00000 79 -9.7373 2.00000 80 -9.6939 2.00000 81 -9.6939 2.00000 82 -9.6813 2.00000 83 -9.5470 2.00000 84 -9.5316 2.00000 85 -9.0820 2.00000 86 -9.0267 2.00000 87 -8.7609 2.00000 88 -8.7504 2.00000 89 -8.6273 2.00000 90 -8.5614 2.00000 91 -8.3986 2.00000 92 -8.3708 2.00000 93 -8.3003 2.00000 94 -8.2966 2.00000 95 -8.1829 2.00000 96 -8.1825 2.00000 97 -8.1154 2.00000 98 -8.1130 2.00000 99 -8.0704 2.00000 100 -8.0585 2.00000 101 -7.9960 2.00000 102 -7.9823 2.00000 103 -7.8937 2.00000 104 -7.8597 2.00000 105 -7.7862 2.00000 106 -7.7673 2.00000 107 -7.6785 2.00000 108 -7.6659 2.00000 109 -7.5947 2.00000 110 -7.5798 2.00000 111 -7.5629 2.00000 112 -7.4857 2.00000 113 -7.4665 2.00000 114 -7.4205 2.00000 115 -7.1888 2.00000 116 -7.0396 2.00000 117 -6.9899 2.00000 118 -6.7704 2.00000 119 -6.7439 2.00000 120 -6.7262 2.00000 121 -6.6827 2.00000 122 -6.6501 2.00000 123 -6.4723 2.00000 124 -6.3923 2.00000 125 -6.3628 2.00000 126 -6.2881 2.00000 127 -6.2732 2.00000 128 -6.2330 2.00000 129 -6.1921 2.00000 130 -6.1801 2.00000 131 -6.0900 2.00000 132 -6.0827 2.00000 133 -5.4378 2.00000 134 -5.3491 2.00000 135 -5.3055 2.00000 136 -5.2135 2.00000 137 -5.0397 2.00000 138 -4.9854 2.00000 139 -4.8556 2.00000 140 -4.8366 2.00000 141 -4.5441 2.00000 142 -4.4376 2.00000 143 -4.4036 2.00000 144 -4.3404 2.00000 145 -4.2641 2.00000 146 -4.2442 2.00000 147 -3.9492 2.00000 148 -3.9355 2.00000 149 -3.8278 2.00000 150 -3.7482 2.00000 151 -3.7220 2.00000 152 -3.7171 2.00000 153 -3.4995 2.00000 154 -3.4536 2.00000 155 -2.4508 2.00000 156 -2.4111 2.00000 157 -2.2307 2.00000 158 -2.1572 2.00000 159 -1.9493 2.00000 160 -1.9319 2.00000 161 -0.8806 0.00000 162 -0.7468 0.00000 163 0.2264 0.00000 164 0.3092 0.00000 165 0.9446 0.00000 166 1.0767 0.00000 167 1.5291 0.00000 168 1.6875 0.00000 169 2.0555 0.00000 170 2.0980 0.00000 171 2.1794 0.00000 172 2.2985 0.00000 173 2.4614 0.00000 174 2.5675 0.00000 175 2.6653 0.00000 176 2.6706 0.00000 177 2.8210 0.00000 178 2.9268 0.00000 179 3.0039 0.00000 180 3.1121 0.00000 181 3.1294 0.00000 182 3.1693 0.00000 183 3.2493 0.00000 184 3.2650 0.00000 185 3.3334 0.00000 186 3.4441 0.00000 187 3.5669 0.00000 188 3.6041 0.00000 189 3.7043 0.00000 190 3.7079 0.00000 191 3.9077 0.00000 192 3.9298 0.00000 193 4.1619 0.00000 194 4.1678 0.00000 195 4.3190 0.00000 196 4.3991 0.00000 197 4.5007 0.00000 198 4.5130 0.00000 199 4.6681 0.00000 200 4.6894 0.00000 201 4.7983 0.00000 202 4.8507 0.00000 203 4.8516 0.00000 204 4.9733 0.00000 205 4.9812 0.00000 206 5.0107 0.00000 207 5.0587 0.00000 208 5.1901 0.00000 209 5.2443 0.00000 210 5.3457 0.00000 211 5.4074 0.00000 212 5.4842 0.00000 213 5.6002 0.00000 214 5.6071 0.00000 215 5.6505 0.00000 216 5.6568 0.00000 217 5.6980 0.00000 218 5.7169 0.00000 219 5.7646 0.00000 220 5.8452 0.00000 221 5.8780 0.00000 222 5.8885 0.00000 223 5.9451 0.00000 224 6.0088 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.002 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.012 -0.043 0.018 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.008 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.018 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.008 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289018 Edisp (eV): -5.32385 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78978.80390 79391.89175-85904.19216 -394.18831 382.67811 323.67797 Hartree 83761.07182 84097.59228-78139.50311 -202.90315 185.51892 188.21253 E(xc) -1470.80468 -1470.14761 -1473.79031 -0.94955 1.03653 0.87894 Local ************************159678.87530 560.68008 -528.63013 -484.64660 n-local -843.08482 -835.39628 -857.02238 -2.83092 0.75263 1.06172 augment 207.37904 208.62466 219.96180 2.33156 -2.57416 -1.66868 Kinetic 6072.30467 6076.58085 6265.95730 38.36933 -38.50943 -28.42348 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74645 -6.52201 -5.87978 0.09438 -0.10358 -0.01119 ------------------------------------------------------------------------------------- Total 3.40758 0.91085 -2.85470 0.60344 0.16889 -0.91879 in kB 2.94143 0.78625 -2.46418 0.52089 0.14579 -0.79310 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.339E+01 0.996E+00 0.146E+03 -.274E+01 -.544E+00 -.147E+03 -.656E+00 -.461E+00 0.148E+01 0.171E-04 0.208E-04 -.483E-03 0.339E+01 0.996E+00 0.146E+03 -.274E+01 -.544E+00 -.147E+03 -.656E+00 -.461E+00 0.148E+01 0.171E-04 0.208E-04 -.483E-03 -.560E+00 0.106E+01 -.280E+03 0.323E+00 -.165E+01 0.279E+03 0.243E+00 0.619E+00 0.112E+01 -.150E-03 0.405E-04 -.150E-04 -.560E+00 0.106E+01 -.280E+03 0.323E+00 -.165E+01 0.279E+03 0.243E+00 0.619E+00 0.112E+01 -.150E-03 0.405E-04 -.150E-04 -.794E+01 -.596E+01 -.291E+03 0.673E+01 0.755E+01 0.285E+03 0.121E+01 -.160E+01 0.590E+01 0.278E-03 0.449E-03 0.192E-02 0.467E+01 0.302E+01 0.993E+03 -.590E+01 -.593E+01 -.999E+03 0.121E+01 0.288E+01 0.608E+01 -.148E-02 0.122E-02 -.162E-02 -.794E+01 -.596E+01 -.291E+03 0.673E+01 0.755E+01 0.285E+03 0.121E+01 -.160E+01 0.590E+01 0.278E-03 0.449E-03 0.192E-02 0.467E+01 0.302E+01 0.993E+03 -.590E+01 -.593E+01 -.999E+03 0.121E+01 0.288E+01 0.608E+01 -.148E-02 0.122E-02 -.162E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.219E+02 0.985E+01 0.115E-05 0.146E-03 0.202E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.349E-02 0.275E-02 -.229E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.219E+02 0.985E+01 0.115E-05 0.146E-03 0.202E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.349E-02 0.275E-02 -.229E-02 -.130E+02 -.877E+02 -.864E+03 0.146E+02 0.984E+02 0.894E+03 -.168E+01 -.106E+02 -.305E+02 0.882E-03 -.785E-03 0.784E-03 -.155E+02 0.234E+03 0.125E+04 0.186E+02 -.277E+03 -.129E+04 -.313E+01 0.422E+02 0.330E+02 0.340E-03 -.183E-02 -.192E-02 -.130E+02 -.877E+02 -.864E+03 0.146E+02 0.984E+02 0.894E+03 -.168E+01 -.106E+02 -.305E+02 0.882E-03 -.785E-03 0.784E-03 -.155E+02 0.234E+03 0.125E+04 0.186E+02 -.277E+03 -.129E+04 -.313E+01 0.422E+02 0.330E+02 0.340E-03 -.183E-02 -.192E-02 0.431E+01 -.205E+03 0.299E+02 -.591E+01 0.246E+03 -.603E+02 0.159E+01 -.412E+02 0.304E+02 0.842E-03 -.128E-03 0.231E-02 0.612E+02 0.991E+02 0.480E+03 -.663E+02 -.112E+03 -.450E+03 0.500E+01 0.132E+02 -.295E+02 -.106E-02 -.133E-03 -.871E-03 0.431E+01 -.205E+03 0.299E+02 -.591E+01 0.246E+03 -.603E+02 0.159E+01 -.412E+02 0.304E+02 0.842E-03 -.128E-03 0.231E-02 0.612E+02 0.991E+02 0.480E+03 -.663E+02 -.112E+03 -.450E+03 0.500E+01 0.132E+02 -.295E+02 -.106E-02 -.133E-03 -.871E-03 0.176E+03 0.143E+03 -.231E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.849E+01 -.563E-03 -.905E-03 0.168E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 -.235E-03 0.832E-03 -.149E-02 0.176E+03 0.143E+03 -.231E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.849E+01 -.563E-03 -.905E-03 0.168E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.199E+02 0.730E+01 -.235E-03 0.832E-03 -.149E-02 -.814E+01 -.164E+02 0.198E+03 -.587E+01 0.105E+02 -.234E+03 0.140E+02 0.591E+01 0.354E+02 -.139E-03 0.752E-03 -.159E-03 0.179E+02 0.297E+02 0.598E+03 -.893E+01 -.410E+02 -.571E+03 -.902E+01 0.113E+02 -.265E+02 0.227E-02 -.240E-02 -.145E-02 -.814E+01 -.164E+02 0.198E+03 -.587E+01 0.105E+02 -.234E+03 0.140E+02 0.591E+01 0.354E+02 -.139E-03 0.752E-03 -.159E-03 0.179E+02 0.297E+02 0.598E+03 -.893E+01 -.410E+02 -.571E+03 -.902E+01 0.113E+02 -.265E+02 0.227E-02 -.240E-02 -.145E-02 -.350E+02 0.398E+02 0.939E+02 0.706E+02 -.502E+02 -.740E+02 -.356E+02 0.105E+02 -.199E+02 0.435E-03 -.197E-02 0.720E-03 0.456E+02 -.552E+02 0.738E+03 -.688E+02 0.629E+02 -.727E+03 0.233E+02 -.780E+01 -.110E+02 0.582E-03 0.963E-03 -.221E-02 -.350E+02 0.398E+02 0.939E+02 0.706E+02 -.502E+02 -.740E+02 -.356E+02 0.105E+02 -.199E+02 0.435E-03 -.197E-02 0.720E-03 0.456E+02 -.552E+02 0.738E+03 -.688E+02 0.629E+02 -.727E+03 0.233E+02 -.780E+01 -.110E+02 0.582E-03 0.963E-03 -.221E-02 0.542E+02 -.288E+02 0.173E+03 -.751E+02 0.387E+02 -.143E+03 0.209E+02 -.986E+01 -.306E+02 0.130E-02 0.170E-02 -.897E-03 -.573E+02 -.995E+01 0.517E+03 0.434E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.183E-02 0.479E-03 -.664E-03 0.542E+02 -.288E+02 0.173E+03 -.751E+02 0.387E+02 -.143E+03 0.209E+02 -.986E+01 -.306E+02 0.130E-02 0.170E-02 -.897E-03 -.573E+02 -.995E+01 0.517E+03 0.434E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.183E-02 0.479E-03 -.664E-03 0.182E+01 -.738E+01 -.759E+03 -.197E+02 0.905E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.220E-02 0.106E-02 0.119E-02 0.341E+02 0.669E+01 -.109E+04 -.549E+02 0.947E+01 0.111E+04 0.209E+02 -.162E+02 -.280E+02 -.794E-03 -.282E-02 -.124E-02 0.182E+01 -.738E+01 -.759E+03 -.197E+02 0.905E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.220E-02 0.106E-02 0.119E-02 0.341E+02 0.669E+01 -.109E+04 -.549E+02 0.947E+01 0.111E+04 0.209E+02 -.162E+02 -.280E+02 -.794E-03 -.282E-02 -.124E-02 0.267E+01 0.837E-01 -.783E+03 0.142E+02 0.265E+01 0.810E+03 -.169E+02 -.271E+01 -.266E+02 -.112E-02 0.686E-03 -.744E-03 -.337E+02 0.999E+01 -.108E+04 0.555E+02 0.762E+01 0.111E+04 -.218E+02 -.176E+02 -.268E+02 -.189E-02 -.259E-04 -.103E-02 0.267E+01 0.837E-01 -.783E+03 0.142E+02 0.265E+01 0.810E+03 -.169E+02 -.271E+01 -.266E+02 -.112E-02 0.686E-03 -.744E-03 -.337E+02 0.999E+01 -.108E+04 0.555E+02 0.762E+01 0.111E+04 -.218E+02 -.176E+02 -.268E+02 -.189E-02 -.259E-04 -.103E-02 -.336E+02 -.285E+02 -.110E+04 0.611E+02 0.308E+02 0.107E+04 -.275E+02 -.235E+01 0.319E+02 -.477E-02 0.466E-02 -.389E-02 0.549E+01 -.783E+01 -.394E+03 -.420E+01 0.232E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.213E-02 0.566E-03 0.135E-02 -.336E+02 -.285E+02 -.110E+04 0.611E+02 0.308E+02 0.107E+04 -.275E+02 -.235E+01 0.319E+02 -.477E-02 0.466E-02 -.389E-02 0.549E+01 -.783E+01 -.394E+03 -.420E+01 0.232E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.213E-02 0.566E-03 0.135E-02 0.109E+02 -.531E+02 -.241E+02 -.128E+02 0.594E+02 0.292E+02 0.190E+01 -.636E+01 -.505E+01 -.675E-04 0.627E-04 0.151E-03 0.187E+01 0.122E+02 0.173E+03 -.141E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.445E+01 0.133E-03 -.303E-03 -.668E-03 0.109E+02 -.531E+02 -.241E+02 -.128E+02 0.594E+02 0.292E+02 0.190E+01 -.636E+01 -.505E+01 -.675E-04 0.627E-04 0.151E-03 0.187E+01 0.122E+02 0.173E+03 -.141E+00 -.151E+02 -.178E+03 -.174E+01 0.287E+01 0.445E+01 0.133E-03 -.303E-03 -.668E-03 -.491E+02 0.306E+02 -.551E+01 0.552E+02 -.350E+02 0.893E+01 -.610E+01 0.441E+01 -.340E+01 0.485E-04 -.148E-03 0.109E-03 0.412E+02 -.237E+02 0.137E+03 -.466E+02 0.288E+02 -.139E+03 0.539E+01 -.507E+01 0.228E+01 -.548E-04 -.993E-04 -.265E-03 -.491E+02 0.306E+02 -.551E+01 0.552E+02 -.350E+02 0.893E+01 -.610E+01 0.441E+01 -.340E+01 0.485E-04 -.148E-03 0.109E-03 0.412E+02 -.237E+02 0.137E+03 -.466E+02 0.288E+02 -.139E+03 0.539E+01 -.507E+01 0.228E+01 -.548E-04 -.993E-04 -.265E-03 0.565E+02 0.501E+02 0.588E+02 -.625E+02 -.551E+02 -.619E+02 0.600E+01 0.494E+01 0.304E+01 0.166E-03 0.118E-03 0.151E-03 -.353E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.352E+00 -.181E-03 0.678E-04 -.249E-03 0.565E+02 0.501E+02 0.588E+02 -.625E+02 -.551E+02 -.619E+02 0.600E+01 0.494E+01 0.304E+01 0.166E-03 0.118E-03 0.151E-03 -.353E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.352E+00 -.181E-03 0.678E-04 -.249E-03 0.258E+02 -.592E+02 0.218E+02 -.287E+02 0.666E+02 -.224E+02 0.288E+01 -.740E+01 0.531E+00 0.501E-04 -.151E-03 0.116E-03 -.947E+01 0.231E+02 0.190E+03 0.101E+02 -.286E+02 -.195E+03 -.651E+00 0.555E+01 0.469E+01 -.254E-03 0.112E-03 -.228E-03 0.258E+02 -.592E+02 0.218E+02 -.287E+02 0.666E+02 -.224E+02 0.288E+01 -.740E+01 0.531E+00 0.501E-04 -.151E-03 0.116E-03 -.947E+01 0.231E+02 0.190E+03 0.101E+02 -.286E+02 -.195E+03 -.651E+00 0.555E+01 0.469E+01 -.254E-03 0.112E-03 -.228E-03 -.688E+02 -.179E+02 0.725E+02 0.762E+02 0.191E+02 -.754E+02 -.734E+01 -.122E+01 0.294E+01 -.102E-03 0.111E-03 -.221E-03 0.308E+00 -.262E+01 0.161E+03 -.356E+01 0.316E+01 -.165E+03 0.329E+01 -.535E+00 0.462E+01 0.284E-03 -.195E-05 0.627E-04 -.688E+02 -.179E+02 0.725E+02 0.762E+02 0.191E+02 -.754E+02 -.734E+01 -.122E+01 0.294E+01 -.102E-03 0.111E-03 -.221E-03 0.308E+00 -.262E+01 0.161E+03 -.356E+01 0.316E+01 -.165E+03 0.329E+01 -.535E+00 0.462E+01 0.284E-03 -.195E-05 0.627E-04 0.297E+02 0.269E+02 0.823E+02 -.319E+02 -.309E+02 -.862E+02 0.218E+01 0.388E+01 0.386E+01 -.111E-03 0.139E-03 -.320E-03 -.602E+02 -.339E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.393E+01 0.162E+01 -.234E-03 -.200E-03 -.260E-03 0.297E+02 0.269E+02 0.823E+02 -.319E+02 -.309E+02 -.862E+02 0.218E+01 0.388E+01 0.386E+01 -.111E-03 0.139E-03 -.320E-03 -.602E+02 -.339E+02 0.114E+03 0.670E+02 0.378E+02 -.116E+03 -.684E+01 -.393E+01 0.162E+01 -.234E-03 -.200E-03 -.260E-03 0.262E+01 -.209E+02 -.407E+02 -.378E+01 0.252E+02 0.350E+02 0.117E+01 -.426E+01 0.568E+01 -.371E-04 0.607E-04 0.332E-03 0.162E+02 0.623E+02 -.148E+03 -.164E+02 -.694E+02 0.145E+03 0.307E+00 0.715E+01 0.255E+01 0.156E-03 0.117E-04 0.642E-04 0.262E+01 -.209E+02 -.407E+02 -.378E+01 0.252E+02 0.350E+02 0.117E+01 -.426E+01 0.568E+01 -.371E-04 0.607E-04 0.332E-03 0.162E+02 0.623E+02 -.148E+03 -.164E+02 -.694E+02 0.145E+03 0.307E+00 0.715E+01 0.255E+01 0.156E-03 0.117E-04 0.642E-04 -.496E+02 0.136E+02 -.105E+03 0.559E+02 -.176E+02 0.104E+03 -.625E+01 0.398E+01 0.137E+01 0.125E-03 0.334E-04 0.707E-04 -.510E+02 -.203E+02 -.150E+03 0.574E+02 0.227E+02 0.146E+03 -.633E+01 -.248E+01 0.309E+01 0.140E-03 -.276E-03 -.682E-05 -.496E+02 0.136E+02 -.105E+03 0.559E+02 -.176E+02 0.104E+03 -.625E+01 0.398E+01 0.137E+01 0.125E-03 0.334E-04 0.707E-04 -.510E+02 -.203E+02 -.150E+03 0.574E+02 0.227E+02 0.146E+03 -.633E+01 -.248E+01 0.309E+01 0.140E-03 -.276E-03 -.682E-05 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.196E+02 0.105E+03 0.601E+01 0.402E+01 0.150E+01 -.618E-04 -.112E-03 0.132E-03 0.518E+02 -.174E+02 -.147E+03 -.583E+02 0.198E+02 0.144E+03 0.649E+01 -.233E+01 0.318E+01 -.621E-04 -.224E-05 -.446E-04 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.196E+02 0.105E+03 0.601E+01 0.402E+01 0.150E+01 -.618E-04 -.112E-03 0.132E-03 0.518E+02 -.174E+02 -.147E+03 -.583E+02 0.198E+02 0.144E+03 0.649E+01 -.233E+01 0.318E+01 -.621E-04 -.224E-05 -.446E-04 -.284E+01 -.139E+02 -.476E+02 0.393E+01 0.177E+02 0.423E+02 -.111E+01 -.379E+01 0.524E+01 0.478E-04 0.425E-04 0.240E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.105E+00 0.748E+01 0.209E+01 -.895E-04 -.835E-05 -.806E-04 -.284E+01 -.139E+02 -.476E+02 0.393E+01 0.177E+02 0.423E+02 -.111E+01 -.379E+01 0.524E+01 0.478E-04 0.425E-04 0.240E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.105E+00 0.748E+01 0.209E+01 -.895E-04 -.835E-05 -.806E-04 0.560E+02 -.589E+02 -.207E+03 -.617E+02 0.649E+02 0.209E+03 0.571E+01 -.592E+01 -.179E+01 -.978E-05 -.119E-03 -.446E-03 0.388E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.736E+00 0.665E+01 0.159E+01 0.405E+01 0.299E-05 0.473E-04 0.382E-03 0.560E+02 -.589E+02 -.207E+03 -.617E+02 0.649E+02 0.209E+03 0.571E+01 -.592E+01 -.179E+01 -.978E-05 -.119E-03 -.446E-03 0.388E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.736E+00 0.665E+01 0.159E+01 0.405E+01 0.299E-05 0.473E-04 0.382E-03 -.327E+01 0.530E+02 -.247E+03 0.358E+01 -.588E+02 0.253E+03 -.324E+00 0.573E+01 -.622E+01 0.181E-03 -.217E-03 -.271E-03 -.333E+02 0.222E+02 -.609E+01 0.396E+02 -.249E+02 0.219E+01 -.633E+01 0.270E+01 0.386E+01 -.318E-05 -.124E-04 0.287E-03 -.327E+01 0.530E+02 -.247E+03 0.358E+01 -.588E+02 0.253E+03 -.324E+00 0.573E+01 -.622E+01 0.181E-03 -.217E-03 -.271E-03 -.333E+02 0.222E+02 -.609E+01 0.396E+02 -.249E+02 0.219E+01 -.633E+01 0.270E+01 0.386E+01 -.318E-05 -.124E-04 0.287E-03 ----------------------------------------------------------------------------------------------- 0.181E+01 0.353E+02 0.150E+03 0.355E-13 -.355E-13 -.403E-11 -.177E+01 -.353E+02 -.150E+03 -.224E-01 0.895E-02 -.199E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19110 -0.13822 15.13885 0.002000 0.007535 0.006047 3.41413 4.81207 15.13885 0.002000 0.007535 0.006047 6.92575 9.13678 21.22153 0.001533 0.020290 0.000841 3.32051 4.18649 21.22153 0.001533 0.020290 0.000841 3.23254 8.19364 19.01055 0.005014 -0.006778 -0.014580 3.85479 1.50906 12.63492 -0.013630 -0.025276 -0.017570 6.83777 3.24334 19.01055 0.005014 -0.006778 -0.014580 0.24955 6.45935 12.63492 -0.013630 -0.025276 -0.017570 0.86962 2.45143 18.78982 -0.010769 -0.002422 0.003703 6.36184 7.39292 12.30940 -0.019401 0.023721 -0.004547 4.47485 7.40173 18.78982 -0.010769 -0.002422 0.003703 2.75660 2.44263 12.30940 -0.019401 0.023721 -0.004547 3.31119 8.73149 20.48552 -0.014733 0.007750 0.008045 3.94324 0.35019 11.78207 0.009879 -0.019629 -0.007031 6.91642 3.78119 20.48552 -0.014733 0.007750 0.008045 0.33801 5.30048 11.78207 0.009879 -0.019629 -0.007031 3.11413 9.34840 18.14952 -0.006796 0.004606 -0.003207 3.60571 0.99424 14.10448 0.006655 -0.016504 0.033617 6.71936 4.39811 18.14952 -0.006796 0.004606 -0.003207 0.00048 5.94453 14.10448 0.006655 -0.016504 0.033617 2.06431 7.28308 18.94035 0.018272 0.018264 -0.000436 5.15445 2.27832 12.71164 0.045363 0.021507 0.016051 5.66955 2.33278 18.94035 0.018272 0.018264 -0.000436 1.54922 7.22862 12.71164 0.045363 0.021507 0.016051 1.14437 0.61919 16.57426 0.004890 0.000187 -0.001814 5.45559 8.77926 14.21056 -0.004483 0.000046 0.016341 4.74961 5.56948 16.57426 0.004890 0.000187 -0.001814 1.85035 3.82896 14.21056 -0.004483 0.000046 0.016341 1.87486 5.13061 16.64325 0.005801 0.026511 0.011349 4.91958 4.60997 13.87757 0.003933 -0.008418 -0.001889 5.48009 0.18031 16.64325 0.005801 0.026511 0.011349 1.31435 9.56026 13.87757 0.003933 -0.008418 -0.001889 0.55036 7.72081 15.88301 0.000180 0.022628 0.033538 6.72567 1.88261 14.65964 -0.003101 0.009587 -0.019134 4.15560 2.77052 15.88301 0.000180 0.022628 0.033538 3.12044 6.83291 14.65964 -0.003101 0.009587 -0.019134 1.24915 0.58234 20.65477 0.009356 0.019189 0.004570 1.22833 7.87693 21.99120 -0.018018 -0.012464 0.004736 4.85439 5.53263 20.65477 0.009356 0.019189 0.004570 4.83356 2.92663 21.99120 -0.018018 -0.012464 0.004736 1.75027 5.50362 20.75368 -0.010213 0.019123 0.004376 1.82052 2.92037 21.98019 0.002834 -0.024896 -0.005225 5.35550 0.55333 20.75368 -0.010213 0.019123 0.004376 5.42576 7.87067 21.98019 0.002834 -0.024896 -0.005225 3.39853 5.13725 23.14538 -0.012566 0.000684 -0.002410 3.29036 3.39033 19.38793 -0.001422 -0.007938 -0.001556 7.00376 0.18695 23.14538 -0.012566 0.000684 -0.002410 6.89560 8.34062 19.38793 -0.001422 -0.007938 -0.001556 0.93527 1.35153 17.18090 0.000875 -0.003015 -0.003602 5.78856 8.24210 13.37679 -0.000343 0.005691 -0.012613 4.54050 6.30182 17.18090 0.000875 -0.003015 -0.003602 2.18332 3.29181 13.37679 -0.000343 0.005691 -0.012613 1.86232 0.10908 16.99671 0.007755 -0.001784 0.000294 4.77091 9.43125 13.90946 0.012173 -0.005393 -0.011511 5.46756 5.05937 16.99671 0.007755 -0.001784 0.000294 1.16567 4.48096 13.90946 0.012173 -0.005393 -0.011511 1.16180 4.56872 16.28564 -0.016118 -0.007800 -0.012225 5.77567 5.12762 13.91954 0.002085 0.019717 0.001909 4.76704 9.51902 16.28564 -0.016118 -0.007800 -0.012225 2.17043 0.17732 13.91954 0.002085 0.019717 0.001909 1.50161 6.04172 16.56653 0.003232 -0.021191 0.000228 5.02312 3.84155 13.24337 -0.003248 -0.002274 -0.011510 5.10685 1.09143 16.56653 0.003232 -0.021191 0.000228 1.41789 8.79184 13.24337 -0.003248 -0.002274 -0.011510 1.45427 7.86579 15.51726 0.017095 0.002767 -0.004360 6.12452 1.99256 13.81365 0.012734 -0.007718 0.016778 5.05950 2.91549 15.51726 0.017095 0.002767 -0.004360 2.51929 6.94286 13.81365 0.012734 -0.007718 0.016778 0.19569 7.03586 15.18335 -0.002896 -0.031047 -0.017796 0.34778 2.36292 14.45045 -0.007779 -0.009789 0.007494 3.80092 2.08556 15.18335 -0.002896 -0.031047 -0.017796 3.95301 7.31321 14.45045 -0.007779 -0.009789 0.007494 1.09400 1.17463 19.85562 0.003325 0.003186 0.008274 1.19642 6.94465 21.64475 -0.005955 -0.000442 0.004297 4.69924 6.12492 19.85562 0.003325 0.003186 0.008274 4.80166 1.99435 21.64475 -0.005955 -0.000442 0.004297 2.07219 0.05679 20.46051 0.004267 -0.006674 -0.006302 2.07210 8.19798 21.56478 0.002435 0.002498 -0.011130 5.67742 5.00708 20.46051 0.004267 -0.006674 -0.006302 5.67733 3.24769 21.56478 0.002435 0.002498 -0.011130 0.94010 4.95903 20.54100 -0.012972 0.000257 -0.013479 0.97310 3.21750 21.55219 -0.000261 -0.002605 0.001097 4.54533 0.00874 20.54100 -0.012972 0.000257 -0.013479 4.57833 8.16780 21.55219 -0.000261 -0.002605 0.001097 1.91427 6.09841 19.93968 -0.004544 -0.006719 0.002645 1.82999 1.96952 21.70042 -0.006892 0.005307 0.004505 5.51950 1.14812 19.93968 -0.004544 -0.006719 0.002645 5.43522 6.91982 21.70042 -0.006892 0.005307 0.004505 2.72787 5.80513 23.37278 0.011397 -0.010217 -0.021882 2.46998 3.18461 18.88131 0.004595 -0.002037 0.000710 6.33311 0.85483 23.37278 0.011397 -0.010217 -0.021882 6.07522 8.13490 18.88131 0.004595 -0.002037 0.000710 -0.19288 -0.45825 23.87281 -0.015166 0.003876 0.018388 0.47285 7.99775 18.90092 -0.006372 -0.001898 -0.004024 3.41236 4.49204 23.87281 -0.015166 0.003876 0.018388 4.07809 3.04746 18.90092 -0.006372 -0.001898 -0.004024 ----------------------------------------------------------------------------------- total drift: 0.016044 -0.005144 0.002667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7951820255 eV energy without entropy= -504.7951820251 energy(sigma->0) = -504.79518203 d Force = 0.8490159E-03[ 0.611E-03, 0.109E-02] d Energy = 0.8567452E-03-0.773E-05 d Force =-0.1236947E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1236947E+02 0.317E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000857 1 .order -0.000849 -0.001088 -0.000611 (g-gl).g = 0.386E-02 g.g = 0.392E-02 gl.gl = 0.402E-02 g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho = 0.229E-04 gamma = 0.96136 trial = 0.27558 opt step = 0.62832 (harmonic = 0.62832) maximal distance =0.00848128 next E = -504.795565 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2251331E-02 (-0.9952843E-01) number of electron 319.9999998 magnetization augmentation part 24.2921954 magnetization free energy = -0.499469084255E+03 energy without entropy= -0.499469084255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1953276E-02 (-0.2165974E-02) number of electron 319.9999998 magnetization augmentation part 24.2926471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 free energy = -0.499471037531E+03 energy without entropy= -0.499471037531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1154346E-03 (-0.4914205E-04) number of electron 319.9999998 magnetization augmentation part 24.2925009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 0.9861 1.7878 free energy = -0.499470922097E+03 energy without entropy= -0.499470922096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4844991E-05 (-0.4076677E-04) number of electron 319.9999998 magnetization augmentation part 24.2924498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.0438 1.0078 1.0078 free energy = -0.499470917252E+03 energy without entropy= -0.499470917251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3190544E-05 (-0.9758320E-05) number of electron 319.9999998 magnetization augmentation part 24.2924498 magnetization free energy = -0.499470914061E+03 energy without entropy= -0.499470914061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6398 2 -41.6398 3 -44.6206 4 -44.6206 5-100.0922 6 -96.0363 7-100.0922 8 -96.0363 9 -79.8463 10 -75.7019 11 -79.8463 12 -75.7019 13 -80.1994 14 -75.2930 15 -80.1994 16 -75.2930 17 -79.4280 18 -76.1774 19 -79.4280 20 -76.1774 21 -79.7779 22 -75.9571 23 -79.7779 24 -75.9571 25 -78.5493 26 -77.0971 27 -78.5493 28 -77.0971 29 -78.4640 30 -76.6497 31 -78.4640 32 -76.6497 33 -77.5694 34 -77.3002 35 -77.5694 36 -77.3002 37 -80.7612 38 -80.7548 39 -80.7612 40 -80.7548 41 -80.7194 42 -80.5857 43 -80.7194 44 -80.5857 45 -81.6516 46 -79.9026 47 -81.6516 48 -79.9026 49 -42.4951 50 -39.3700 51 -42.4951 52 -39.3700 53 -42.3206 54 -40.5243 55 -42.3206 56 -40.5243 57 -42.3285 58 -39.8507 59 -42.3285 60 -39.8507 61 -41.9583 62 -39.7755 63 -41.9583 64 -39.7755 65 -41.3958 66 -39.6853 67 -41.3958 68 -39.6853 69 -40.0542 70 -41.0325 71 -40.0542 72 -41.0325 73 -43.7529 74 -44.1935 75 -43.7529 76 -44.1935 77 -44.1306 78 -44.1508 79 -44.1306 80 -44.1508 81 -44.0677 82 -44.0871 83 -44.0677 84 -44.0871 85 -43.4723 86 -44.0774 87 -43.4723 88 -44.0774 89 -45.4932 90 -43.2975 91 -45.4932 92 -43.2975 93 -45.4777 94 -43.2440 95 -45.4777 96 -43.2440 E-fermi : -1.7124 XC(G=0): -4.2234 alpha+bet : -3.1374 Fermi energy: -1.7124165337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5390 2.00000 2 -28.5210 2.00000 3 -26.3513 2.00000 4 -26.3415 2.00000 5 -25.7363 2.00000 6 -25.6410 2.00000 7 -25.5304 2.00000 8 -25.4527 2.00000 9 -25.4398 2.00000 10 -25.2060 2.00000 11 -25.0848 2.00000 12 -25.0369 2.00000 13 -24.6277 2.00000 14 -24.6207 2.00000 15 -24.4556 2.00000 16 -24.4336 2.00000 17 -24.3894 2.00000 18 -24.3723 2.00000 19 -24.3384 2.00000 20 -24.3246 2.00000 21 -24.1653 2.00000 22 -24.0615 2.00000 23 -23.3241 2.00000 24 -23.2976 2.00000 25 -23.1873 2.00000 26 -23.1833 2.00000 27 -22.1993 2.00000 28 -22.1991 2.00000 29 -21.8324 2.00000 30 -21.8248 2.00000 31 -21.6267 2.00000 32 -21.5440 2.00000 33 -21.3163 2.00000 34 -21.2053 2.00000 35 -20.3807 2.00000 36 -20.3128 2.00000 37 -20.3084 2.00000 38 -20.2758 2.00000 39 -20.1122 2.00000 40 -20.0443 2.00000 41 -14.8524 2.00000 42 -14.4612 2.00000 43 -14.2102 2.00000 44 -14.1858 2.00000 45 -13.8733 2.00000 46 -13.7465 2.00000 47 -13.4810 2.00000 48 -13.1549 2.00000 49 -12.9729 2.00000 50 -12.8451 2.00000 51 -12.8400 2.00000 52 -12.8286 2.00000 53 -12.6156 2.00000 54 -12.5884 2.00000 55 -12.0645 2.00000 56 -11.8640 2.00000 57 -11.7917 2.00000 58 -11.6462 2.00000 59 -11.5931 2.00000 60 -11.3369 2.00000 61 -11.3081 2.00000 62 -11.2333 2.00000 63 -11.0532 2.00000 64 -10.8993 2.00000 65 -10.8276 2.00000 66 -10.7240 2.00000 67 -10.7223 2.00000 68 -10.7014 2.00000 69 -10.5961 2.00000 70 -10.4907 2.00000 71 -10.4130 2.00000 72 -10.2582 2.00000 73 -10.1833 2.00000 74 -10.0614 2.00000 75 -10.0410 2.00000 76 -10.0291 2.00000 77 -9.9885 2.00000 78 -9.7683 2.00000 79 -9.7630 2.00000 80 -9.7551 2.00000 81 -9.7351 2.00000 82 -9.6219 2.00000 83 -9.6125 2.00000 84 -9.4953 2.00000 85 -9.1762 2.00000 86 -8.8847 2.00000 87 -8.7330 2.00000 88 -8.6917 2.00000 89 -8.5229 2.00000 90 -8.4897 2.00000 91 -8.4851 2.00000 92 -8.3666 2.00000 93 -8.3661 2.00000 94 -8.3272 2.00000 95 -8.2223 2.00000 96 -8.1785 2.00000 97 -8.1023 2.00000 98 -8.0988 2.00000 99 -7.9854 2.00000 100 -7.9777 2.00000 101 -7.9187 2.00000 102 -7.9164 2.00000 103 -7.9076 2.00000 104 -7.8468 2.00000 105 -7.8287 2.00000 106 -7.8260 2.00000 107 -7.7611 2.00000 108 -7.7487 2.00000 109 -7.7343 2.00000 110 -7.5415 2.00000 111 -7.5275 2.00000 112 -7.4897 2.00000 113 -7.4735 2.00000 114 -7.3242 2.00000 115 -7.1544 2.00000 116 -6.9536 2.00000 117 -6.8052 2.00000 118 -6.7796 2.00000 119 -6.7741 2.00000 120 -6.7348 2.00000 121 -6.7155 2.00000 122 -6.6815 2.00000 123 -6.5008 2.00000 124 -6.4988 2.00000 125 -6.3437 2.00000 126 -6.3279 2.00000 127 -6.2434 2.00000 128 -6.2419 2.00000 129 -6.1947 2.00000 130 -6.0608 2.00000 131 -6.0493 2.00000 132 -5.9903 2.00000 133 -5.3873 2.00000 134 -5.3422 2.00000 135 -5.3319 2.00000 136 -5.2266 2.00000 137 -5.0640 2.00000 138 -5.0052 2.00000 139 -4.8641 2.00000 140 -4.7688 2.00000 141 -4.5199 2.00000 142 -4.4935 2.00000 143 -4.4414 2.00000 144 -4.2951 2.00000 145 -4.2785 2.00000 146 -4.1669 2.00000 147 -3.9369 2.00000 148 -3.9140 2.00000 149 -3.8126 2.00000 150 -3.8082 2.00000 151 -3.7083 2.00000 152 -3.6849 2.00000 153 -3.5618 2.00000 154 -3.4343 2.00000 155 -2.4736 2.00000 156 -2.4134 2.00000 157 -2.2482 2.00000 158 -2.1465 2.00000 159 -1.9490 2.00000 160 -1.9236 2.00000 161 -1.5051 0.00000 162 -0.2783 0.00000 163 -0.0013 0.00000 164 0.3676 0.00000 165 1.0176 0.00000 166 1.2530 0.00000 167 1.5230 0.00000 168 1.8393 0.00000 169 1.9601 0.00000 170 1.9849 0.00000 171 1.9916 0.00000 172 2.2561 0.00000 173 2.4532 0.00000 174 2.4951 0.00000 175 2.6833 0.00000 176 2.7625 0.00000 177 2.8741 0.00000 178 2.9357 0.00000 179 2.9920 0.00000 180 3.0032 0.00000 181 3.0191 0.00000 182 3.1669 0.00000 183 3.2069 0.00000 184 3.2967 0.00000 185 3.3983 0.00000 186 3.4665 0.00000 187 3.5392 0.00000 188 3.7367 0.00000 189 3.7618 0.00000 190 3.8009 0.00000 191 3.8066 0.00000 192 3.9397 0.00000 193 4.1090 0.00000 194 4.1244 0.00000 195 4.1539 0.00000 196 4.2084 0.00000 197 4.2657 0.00000 198 4.4668 0.00000 199 4.5138 0.00000 200 4.5947 0.00000 201 4.7284 0.00000 202 4.9818 0.00000 203 4.9972 0.00000 204 5.0520 0.00000 205 5.1688 0.00000 206 5.2356 0.00000 207 5.2787 0.00000 208 5.2940 0.00000 209 5.3335 0.00000 210 5.3561 0.00000 211 5.4663 0.00000 212 5.5086 0.00000 213 5.5523 0.00000 214 5.5804 0.00000 215 5.6515 0.00000 216 5.6610 0.00000 217 5.7505 0.00000 218 5.7919 0.00000 219 5.8089 0.00000 220 5.8524 0.00000 221 5.8878 0.00000 222 5.9629 0.00000 223 5.9836 0.00000 224 6.0676 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5324 2.00000 2 -28.5233 2.00000 3 -26.3484 2.00000 4 -26.3435 2.00000 5 -25.7175 2.00000 6 -25.6716 2.00000 7 -25.5088 2.00000 8 -25.4713 2.00000 9 -25.3920 2.00000 10 -25.2759 2.00000 11 -25.0772 2.00000 12 -25.0543 2.00000 13 -24.6789 2.00000 14 -24.6675 2.00000 15 -24.4495 2.00000 16 -24.4457 2.00000 17 -24.4383 2.00000 18 -24.4311 2.00000 19 -24.2249 2.00000 20 -24.1905 2.00000 21 -24.1415 2.00000 22 -24.0621 2.00000 23 -23.3191 2.00000 24 -23.3058 2.00000 25 -23.1858 2.00000 26 -23.1840 2.00000 27 -22.1964 2.00000 28 -22.1962 2.00000 29 -21.8614 2.00000 30 -21.8607 2.00000 31 -21.5810 2.00000 32 -21.5392 2.00000 33 -21.2797 2.00000 34 -21.2273 2.00000 35 -20.3646 2.00000 36 -20.3239 2.00000 37 -20.3075 2.00000 38 -20.2982 2.00000 39 -20.0905 2.00000 40 -20.0564 2.00000 41 -14.8245 2.00000 42 -14.6492 2.00000 43 -14.2043 2.00000 44 -14.1916 2.00000 45 -13.8776 2.00000 46 -13.7991 2.00000 47 -13.3420 2.00000 48 -13.2765 2.00000 49 -13.0980 2.00000 50 -13.0437 2.00000 51 -12.7955 2.00000 52 -12.7707 2.00000 53 -12.5812 2.00000 54 -12.5201 2.00000 55 -11.9831 2.00000 56 -11.9375 2.00000 57 -11.6102 2.00000 58 -11.5323 2.00000 59 -11.5034 2.00000 60 -11.2875 2.00000 61 -11.2622 2.00000 62 -11.2490 2.00000 63 -10.9990 2.00000 64 -10.9048 2.00000 65 -10.8280 2.00000 66 -10.7826 2.00000 67 -10.7587 2.00000 68 -10.6522 2.00000 69 -10.5795 2.00000 70 -10.4974 2.00000 71 -10.3041 2.00000 72 -10.2367 2.00000 73 -10.1158 2.00000 74 -10.0897 2.00000 75 -10.0470 2.00000 76 -10.0069 2.00000 77 -9.9805 2.00000 78 -9.9786 2.00000 79 -9.7642 2.00000 80 -9.7520 2.00000 81 -9.6983 2.00000 82 -9.5940 2.00000 83 -9.5585 2.00000 84 -9.4619 2.00000 85 -9.1313 2.00000 86 -8.8903 2.00000 87 -8.8184 2.00000 88 -8.7181 2.00000 89 -8.5839 2.00000 90 -8.5526 2.00000 91 -8.3954 2.00000 92 -8.3661 2.00000 93 -8.3279 2.00000 94 -8.2964 2.00000 95 -8.2213 2.00000 96 -8.1434 2.00000 97 -8.1120 2.00000 98 -8.1045 2.00000 99 -8.0652 2.00000 100 -8.0398 2.00000 101 -8.0238 2.00000 102 -7.9825 2.00000 103 -7.9457 2.00000 104 -7.8411 2.00000 105 -7.8231 2.00000 106 -7.7717 2.00000 107 -7.7531 2.00000 108 -7.7139 2.00000 109 -7.6642 2.00000 110 -7.5481 2.00000 111 -7.5162 2.00000 112 -7.5097 2.00000 113 -7.4660 2.00000 114 -7.4633 2.00000 115 -7.0868 2.00000 116 -7.0404 2.00000 117 -6.8319 2.00000 118 -6.8216 2.00000 119 -6.7402 2.00000 120 -6.7210 2.00000 121 -6.6991 2.00000 122 -6.6548 2.00000 123 -6.4280 2.00000 124 -6.4170 2.00000 125 -6.3510 2.00000 126 -6.3386 2.00000 127 -6.2896 2.00000 128 -6.2181 2.00000 129 -6.1932 2.00000 130 -6.1691 2.00000 131 -6.1020 2.00000 132 -6.0788 2.00000 133 -5.4063 2.00000 134 -5.3765 2.00000 135 -5.3175 2.00000 136 -5.2357 2.00000 137 -5.0385 2.00000 138 -5.0041 2.00000 139 -4.8443 2.00000 140 -4.8048 2.00000 141 -4.5123 2.00000 142 -4.5099 2.00000 143 -4.3801 2.00000 144 -4.3231 2.00000 145 -4.2848 2.00000 146 -4.2416 2.00000 147 -3.9511 2.00000 148 -3.9441 2.00000 149 -3.7909 2.00000 150 -3.7771 2.00000 151 -3.7103 2.00000 152 -3.7074 2.00000 153 -3.5194 2.00000 154 -3.4559 2.00000 155 -2.4452 2.00000 156 -2.4167 2.00000 157 -2.2194 2.00000 158 -2.1691 2.00000 159 -1.9496 2.00000 160 -1.9375 2.00000 161 -1.1563 0.00000 162 -0.4427 0.00000 163 0.3417 0.00000 164 0.4719 0.00000 165 0.7311 0.00000 166 1.1887 0.00000 167 1.4835 0.00000 168 1.6507 0.00000 169 1.8227 0.00000 170 1.8519 0.00000 171 2.1861 0.00000 172 2.3453 0.00000 173 2.4768 0.00000 174 2.4782 0.00000 175 2.5839 0.00000 176 2.7252 0.00000 177 2.7879 0.00000 178 2.9122 0.00000 179 3.0783 0.00000 180 3.0795 0.00000 181 3.1204 0.00000 182 3.1643 0.00000 183 3.3030 0.00000 184 3.3772 0.00000 185 3.3835 0.00000 186 3.4826 0.00000 187 3.5303 0.00000 188 3.6548 0.00000 189 3.7860 0.00000 190 3.8270 0.00000 191 3.9101 0.00000 192 4.0333 0.00000 193 4.2000 0.00000 194 4.2502 0.00000 195 4.3210 0.00000 196 4.3687 0.00000 197 4.4275 0.00000 198 4.5220 0.00000 199 4.6230 0.00000 200 4.6357 0.00000 201 4.8065 0.00000 202 4.8083 0.00000 203 4.8825 0.00000 204 4.9948 0.00000 205 5.0301 0.00000 206 5.1109 0.00000 207 5.1489 0.00000 208 5.2245 0.00000 209 5.2932 0.00000 210 5.4025 0.00000 211 5.4295 0.00000 212 5.4779 0.00000 213 5.5500 0.00000 214 5.5718 0.00000 215 5.6556 0.00000 216 5.6751 0.00000 217 5.7453 0.00000 218 5.7912 0.00000 219 5.8067 0.00000 220 5.8392 0.00000 221 5.9103 0.00000 222 5.9295 0.00000 223 6.0269 0.00000 224 6.0363 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5300 2.00000 2 -28.5300 2.00000 3 -26.3463 2.00000 4 -26.3463 2.00000 5 -25.6838 2.00000 6 -25.6838 2.00000 7 -25.5511 2.00000 8 -25.5511 2.00000 9 -25.2374 2.00000 10 -25.2374 2.00000 11 -25.0972 2.00000 12 -25.0972 2.00000 13 -24.6227 2.00000 14 -24.6227 2.00000 15 -24.4446 2.00000 16 -24.4446 2.00000 17 -24.3798 2.00000 18 -24.3798 2.00000 19 -24.3330 2.00000 20 -24.3330 2.00000 21 -24.1087 2.00000 22 -24.1087 2.00000 23 -23.3114 2.00000 24 -23.3114 2.00000 25 -23.1853 2.00000 26 -23.1853 2.00000 27 -22.1992 2.00000 28 -22.1992 2.00000 29 -21.8299 2.00000 30 -21.8299 2.00000 31 -21.5833 2.00000 32 -21.5833 2.00000 33 -21.2651 2.00000 34 -21.2651 2.00000 35 -20.3428 2.00000 36 -20.3428 2.00000 37 -20.2906 2.00000 38 -20.2906 2.00000 39 -20.0799 2.00000 40 -20.0799 2.00000 41 -14.7081 2.00000 42 -14.7081 2.00000 43 -14.1979 2.00000 44 -14.1979 2.00000 45 -13.6394 2.00000 46 -13.6394 2.00000 47 -13.4523 2.00000 48 -13.4523 2.00000 49 -12.9212 2.00000 50 -12.9212 2.00000 51 -12.8196 2.00000 52 -12.8196 2.00000 53 -12.6446 2.00000 54 -12.6446 2.00000 55 -11.9196 2.00000 56 -11.9196 2.00000 57 -11.6594 2.00000 58 -11.6594 2.00000 59 -11.4952 2.00000 60 -11.4952 2.00000 61 -11.2934 2.00000 62 -11.2934 2.00000 63 -10.9443 2.00000 64 -10.9443 2.00000 65 -10.7957 2.00000 66 -10.7957 2.00000 67 -10.7583 2.00000 68 -10.7583 2.00000 69 -10.5771 2.00000 70 -10.5771 2.00000 71 -10.3119 2.00000 72 -10.3119 2.00000 73 -10.1011 2.00000 74 -10.1011 2.00000 75 -10.0315 2.00000 76 -10.0315 2.00000 77 -9.8443 2.00000 78 -9.8443 2.00000 79 -9.7392 2.00000 80 -9.7392 2.00000 81 -9.6989 2.00000 82 -9.6989 2.00000 83 -9.5794 2.00000 84 -9.5794 2.00000 85 -8.9997 2.00000 86 -8.9997 2.00000 87 -8.7071 2.00000 88 -8.7071 2.00000 89 -8.5185 2.00000 90 -8.5185 2.00000 91 -8.4592 2.00000 92 -8.4592 2.00000 93 -8.3339 2.00000 94 -8.3339 2.00000 95 -8.1665 2.00000 96 -8.1665 2.00000 97 -8.1075 2.00000 98 -8.1075 2.00000 99 -8.0271 2.00000 100 -8.0271 2.00000 101 -7.9635 2.00000 102 -7.9635 2.00000 103 -7.8604 2.00000 104 -7.8604 2.00000 105 -7.7692 2.00000 106 -7.7692 2.00000 107 -7.7396 2.00000 108 -7.7396 2.00000 109 -7.5755 2.00000 110 -7.5755 2.00000 111 -7.5027 2.00000 112 -7.5027 2.00000 113 -7.4611 2.00000 114 -7.4611 2.00000 115 -7.1046 2.00000 116 -7.1046 2.00000 117 -6.8795 2.00000 118 -6.8795 2.00000 119 -6.7135 2.00000 120 -6.7135 2.00000 121 -6.6853 2.00000 122 -6.6853 2.00000 123 -6.4507 2.00000 124 -6.4507 2.00000 125 -6.3177 2.00000 126 -6.3177 2.00000 127 -6.2229 2.00000 128 -6.2229 2.00000 129 -6.1616 2.00000 130 -6.1616 2.00000 131 -6.0256 2.00000 132 -6.0256 2.00000 133 -5.3387 2.00000 134 -5.3387 2.00000 135 -5.2768 2.00000 136 -5.2768 2.00000 137 -5.0466 2.00000 138 -5.0466 2.00000 139 -4.8098 2.00000 140 -4.8098 2.00000 141 -4.4959 2.00000 142 -4.4959 2.00000 143 -4.3424 2.00000 144 -4.3424 2.00000 145 -4.2725 2.00000 146 -4.2725 2.00000 147 -3.9404 2.00000 148 -3.9404 2.00000 149 -3.7773 2.00000 150 -3.7773 2.00000 151 -3.7290 2.00000 152 -3.7290 2.00000 153 -3.4907 2.00000 154 -3.4907 2.00000 155 -2.4354 2.00000 156 -2.4354 2.00000 157 -2.1970 2.00000 158 -2.1970 2.00000 159 -1.9418 2.00000 160 -1.9418 2.00000 161 -1.0786 0.00000 162 -1.0786 0.00000 163 0.4044 0.00000 164 0.4044 0.00000 165 1.2317 0.00000 166 1.2317 0.00000 167 1.5748 0.00000 168 1.5748 0.00000 169 1.9172 0.00000 170 1.9172 0.00000 171 2.1688 0.00000 172 2.1688 0.00000 173 2.4885 0.00000 174 2.4885 0.00000 175 2.6543 0.00000 176 2.6543 0.00000 177 2.8976 0.00000 178 2.8976 0.00000 179 2.9979 0.00000 180 2.9979 0.00000 181 3.1017 0.00000 182 3.1017 0.00000 183 3.2280 0.00000 184 3.2280 0.00000 185 3.4387 0.00000 186 3.4387 0.00000 187 3.5967 0.00000 188 3.5967 0.00000 189 3.7195 0.00000 190 3.7195 0.00000 191 3.9181 0.00000 192 3.9181 0.00000 193 4.2826 0.00000 194 4.2826 0.00000 195 4.3895 0.00000 196 4.3895 0.00000 197 4.5013 0.00000 198 4.5013 0.00000 199 4.6144 0.00000 200 4.6144 0.00000 201 4.7860 0.00000 202 4.7860 0.00000 203 4.9317 0.00000 204 4.9317 0.00000 205 5.0095 0.00000 206 5.0095 0.00000 207 5.2071 0.00000 208 5.2071 0.00000 209 5.2368 0.00000 210 5.2368 0.00000 211 5.4584 0.00000 212 5.4584 0.00000 213 5.5275 0.00000 214 5.5275 0.00000 215 5.6203 0.00000 216 5.6203 0.00000 217 5.7222 0.00000 218 5.7222 0.00000 219 5.8504 0.00000 220 5.8504 0.00000 221 5.9254 0.00000 222 5.9254 0.00000 223 5.9895 0.00000 224 5.9895 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5280 2.00000 2 -28.5278 2.00000 3 -26.3470 2.00000 4 -26.3446 2.00000 5 -25.6768 2.00000 6 -25.6654 2.00000 7 -25.5753 2.00000 8 -25.5667 2.00000 9 -25.2339 2.00000 10 -25.2151 2.00000 11 -25.1191 2.00000 12 -25.1110 2.00000 13 -24.6854 2.00000 14 -24.6795 2.00000 15 -24.4444 2.00000 16 -24.4440 2.00000 17 -24.4414 2.00000 18 -24.4299 2.00000 19 -24.2127 2.00000 20 -24.2077 2.00000 21 -24.0958 2.00000 22 -24.0943 2.00000 23 -23.3194 2.00000 24 -23.3048 2.00000 25 -23.1865 2.00000 26 -23.1843 2.00000 27 -22.1983 2.00000 28 -22.1943 2.00000 29 -21.8685 2.00000 30 -21.8590 2.00000 31 -21.5698 2.00000 32 -21.5368 2.00000 33 -21.2845 2.00000 34 -21.2306 2.00000 35 -20.3650 2.00000 36 -20.3295 2.00000 37 -20.3033 2.00000 38 -20.2966 2.00000 39 -20.0962 2.00000 40 -20.0504 2.00000 41 -14.7789 2.00000 42 -14.7298 2.00000 43 -14.2063 2.00000 44 -14.1894 2.00000 45 -13.7602 2.00000 46 -13.7319 2.00000 47 -13.4234 2.00000 48 -13.3721 2.00000 49 -13.1003 2.00000 50 -13.0588 2.00000 51 -12.8235 2.00000 52 -12.7645 2.00000 53 -12.5581 2.00000 54 -12.5542 2.00000 55 -11.8699 2.00000 56 -11.7866 2.00000 57 -11.6931 2.00000 58 -11.6662 2.00000 59 -11.4623 2.00000 60 -11.3279 2.00000 61 -11.3094 2.00000 62 -11.1542 2.00000 63 -10.9923 2.00000 64 -10.9105 2.00000 65 -10.8254 2.00000 66 -10.8210 2.00000 67 -10.7717 2.00000 68 -10.6734 2.00000 69 -10.6113 2.00000 70 -10.4510 2.00000 71 -10.2574 2.00000 72 -10.2333 2.00000 73 -10.0955 2.00000 74 -10.0904 2.00000 75 -10.0461 2.00000 76 -9.9991 2.00000 77 -9.9888 2.00000 78 -9.9545 2.00000 79 -9.7295 2.00000 80 -9.6923 2.00000 81 -9.6922 2.00000 82 -9.6753 2.00000 83 -9.5512 2.00000 84 -9.5349 2.00000 85 -9.0822 2.00000 86 -9.0290 2.00000 87 -8.7597 2.00000 88 -8.7496 2.00000 89 -8.6269 2.00000 90 -8.5602 2.00000 91 -8.3981 2.00000 92 -8.3702 2.00000 93 -8.3001 2.00000 94 -8.2973 2.00000 95 -8.1839 2.00000 96 -8.1835 2.00000 97 -8.1149 2.00000 98 -8.1126 2.00000 99 -8.0717 2.00000 100 -8.0582 2.00000 101 -7.9953 2.00000 102 -7.9816 2.00000 103 -7.8948 2.00000 104 -7.8586 2.00000 105 -7.7873 2.00000 106 -7.7677 2.00000 107 -7.6782 2.00000 108 -7.6656 2.00000 109 -7.5965 2.00000 110 -7.5808 2.00000 111 -7.5624 2.00000 112 -7.4862 2.00000 113 -7.4657 2.00000 114 -7.4193 2.00000 115 -7.1912 2.00000 116 -7.0413 2.00000 117 -6.9904 2.00000 118 -6.7694 2.00000 119 -6.7430 2.00000 120 -6.7252 2.00000 121 -6.6835 2.00000 122 -6.6504 2.00000 123 -6.4714 2.00000 124 -6.3906 2.00000 125 -6.3612 2.00000 126 -6.2879 2.00000 127 -6.2735 2.00000 128 -6.2345 2.00000 129 -6.1940 2.00000 130 -6.1809 2.00000 131 -6.0894 2.00000 132 -6.0833 2.00000 133 -5.4370 2.00000 134 -5.3485 2.00000 135 -5.3048 2.00000 136 -5.2130 2.00000 137 -5.0400 2.00000 138 -4.9867 2.00000 139 -4.8557 2.00000 140 -4.8362 2.00000 141 -4.5439 2.00000 142 -4.4383 2.00000 143 -4.4044 2.00000 144 -4.3423 2.00000 145 -4.2651 2.00000 146 -4.2451 2.00000 147 -3.9501 2.00000 148 -3.9373 2.00000 149 -3.8280 2.00000 150 -3.7485 2.00000 151 -3.7235 2.00000 152 -3.7195 2.00000 153 -3.5003 2.00000 154 -3.4555 2.00000 155 -2.4554 2.00000 156 -2.4152 2.00000 157 -2.2281 2.00000 158 -2.1554 2.00000 159 -1.9501 2.00000 160 -1.9327 2.00000 161 -0.8799 0.00000 162 -0.7471 0.00000 163 0.2272 0.00000 164 0.3088 0.00000 165 0.9470 0.00000 166 1.0763 0.00000 167 1.5285 0.00000 168 1.6887 0.00000 169 2.0565 0.00000 170 2.0991 0.00000 171 2.1839 0.00000 172 2.2988 0.00000 173 2.4623 0.00000 174 2.5677 0.00000 175 2.6667 0.00000 176 2.6726 0.00000 177 2.8209 0.00000 178 2.9277 0.00000 179 3.0036 0.00000 180 3.1128 0.00000 181 3.1287 0.00000 182 3.1700 0.00000 183 3.2498 0.00000 184 3.2659 0.00000 185 3.3334 0.00000 186 3.4455 0.00000 187 3.5657 0.00000 188 3.6049 0.00000 189 3.7035 0.00000 190 3.7100 0.00000 191 3.9100 0.00000 192 3.9346 0.00000 193 4.1646 0.00000 194 4.1712 0.00000 195 4.3215 0.00000 196 4.3996 0.00000 197 4.5051 0.00000 198 4.5172 0.00000 199 4.6725 0.00000 200 4.6906 0.00000 201 4.8012 0.00000 202 4.8550 0.00000 203 4.8626 0.00000 204 4.9810 0.00000 205 4.9812 0.00000 206 5.0142 0.00000 207 5.0615 0.00000 208 5.1951 0.00000 209 5.2455 0.00000 210 5.3530 0.00000 211 5.4075 0.00000 212 5.4866 0.00000 213 5.6090 0.00000 214 5.6112 0.00000 215 5.6570 0.00000 216 5.6595 0.00000 217 5.7062 0.00000 218 5.7191 0.00000 219 5.7665 0.00000 220 5.8467 0.00000 221 5.8814 0.00000 222 5.8923 0.00000 223 5.9493 0.00000 224 6.0116 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.012 -0.043 0.018 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.018 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289008 Edisp (eV): -5.32460 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78994.90375 79409.38743-85921.96579 -392.16247 381.75291 323.64749 Hartree 83777.84120 84114.30432-78157.21398 -202.38499 185.21953 188.04345 E(xc) -1470.79634 -1470.13631 -1473.77735 -0.94802 1.03564 0.88134 Local ************************159714.41828 558.51844 -527.44422 -484.43321 n-local -843.06809 -835.41131 -857.01332 -2.81597 0.69430 1.07314 augment 207.38786 208.60123 219.95670 2.31581 -2.57710 -1.66810 Kinetic 6072.45958 6076.32839 6265.88630 38.12130 -38.43560 -28.47455 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74845 -6.52512 -5.88178 0.09525 -0.10228 -0.01068 ------------------------------------------------------------------------------------- Total 3.29284 0.89587 -2.85230 0.73934 0.14318 -0.94112 in kB 2.84239 0.77332 -2.46211 0.63820 0.12359 -0.81238 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 0.899E+00 0.146E+03 -.277E+01 -.456E+00 -.147E+03 -.669E+00 -.448E+00 0.148E+01 0.154E-04 0.215E-04 -.973E-03 0.343E+01 0.899E+00 0.146E+03 -.277E+01 -.456E+00 -.147E+03 -.669E+00 -.448E+00 0.148E+01 0.154E-04 0.215E-04 -.973E-03 -.530E+00 0.109E+01 -.281E+03 0.300E+00 -.168E+01 0.280E+03 0.232E+00 0.618E+00 0.112E+01 -.189E-03 0.595E-04 0.616E-04 -.530E+00 0.109E+01 -.281E+03 0.300E+00 -.168E+01 0.280E+03 0.232E+00 0.618E+00 0.112E+01 -.189E-03 0.595E-04 0.616E-04 -.777E+01 -.567E+01 -.291E+03 0.658E+01 0.727E+01 0.285E+03 0.122E+01 -.166E+01 0.590E+01 0.365E-03 0.616E-03 0.197E-02 0.453E+01 0.321E+01 0.993E+03 -.578E+01 -.612E+01 -.999E+03 0.122E+01 0.281E+01 0.603E+01 -.212E-02 0.164E-02 -.238E-02 -.777E+01 -.567E+01 -.291E+03 0.658E+01 0.727E+01 0.285E+03 0.122E+01 -.166E+01 0.590E+01 0.365E-03 0.616E-03 0.197E-02 0.453E+01 0.321E+01 0.993E+03 -.578E+01 -.612E+01 -.999E+03 0.122E+01 0.281E+01 0.603E+01 -.212E-02 0.164E-02 -.238E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.357E+02 0.219E+02 0.985E+01 -.106E-03 0.188E-03 0.202E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.451E-02 0.351E-02 -.314E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.357E+02 0.219E+02 0.985E+01 -.106E-03 0.188E-03 0.202E-02 0.212E+03 -.144E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.451E-02 0.351E-02 -.314E-02 -.129E+02 -.876E+02 -.864E+03 0.145E+02 0.983E+02 0.895E+03 -.171E+01 -.106E+02 -.306E+02 0.106E-02 -.106E-02 0.986E-03 -.156E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.129E+04 -.312E+01 0.421E+02 0.329E+02 0.513E-03 -.237E-02 -.242E-02 -.129E+02 -.876E+02 -.864E+03 0.145E+02 0.983E+02 0.895E+03 -.171E+01 -.106E+02 -.306E+02 0.106E-02 -.106E-02 0.986E-03 -.156E+02 0.234E+03 0.125E+04 0.187E+02 -.276E+03 -.129E+04 -.312E+01 0.421E+02 0.329E+02 0.513E-03 -.237E-02 -.242E-02 0.411E+01 -.205E+03 0.298E+02 -.564E+01 0.246E+03 -.602E+02 0.150E+01 -.412E+02 0.304E+02 0.112E-02 -.122E-03 0.221E-02 0.612E+02 0.992E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.502E+01 0.133E+02 -.295E+02 -.133E-02 -.229E-03 -.175E-02 0.411E+01 -.205E+03 0.298E+02 -.564E+01 0.246E+03 -.602E+02 0.150E+01 -.412E+02 0.304E+02 0.112E-02 -.122E-03 0.221E-02 0.612E+02 0.992E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.502E+01 0.133E+02 -.295E+02 -.133E-02 -.229E-03 -.175E-02 0.175E+03 0.143E+03 -.231E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.851E+01 -.774E-03 -.113E-02 0.158E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.200E+02 0.731E+01 -.185E-03 0.113E-02 -.219E-02 0.175E+03 0.143E+03 -.231E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.851E+01 -.774E-03 -.113E-02 0.158E-02 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.342E+02 -.200E+02 0.731E+01 -.185E-03 0.113E-02 -.219E-02 -.836E+01 -.163E+02 0.199E+03 -.555E+01 0.103E+02 -.234E+03 0.139E+02 0.592E+01 0.355E+02 -.111E-03 0.956E-03 -.136E-02 0.181E+02 0.296E+02 0.598E+03 -.912E+01 -.409E+02 -.571E+03 -.901E+01 0.113E+02 -.265E+02 0.297E-02 -.313E-02 -.264E-02 -.836E+01 -.163E+02 0.199E+03 -.555E+01 0.103E+02 -.234E+03 0.139E+02 0.592E+01 0.355E+02 -.111E-03 0.956E-03 -.136E-02 0.181E+02 0.296E+02 0.598E+03 -.912E+01 -.409E+02 -.571E+03 -.901E+01 0.113E+02 -.265E+02 0.297E-02 -.313E-02 -.264E-02 -.349E+02 0.397E+02 0.939E+02 0.706E+02 -.503E+02 -.741E+02 -.356E+02 0.105E+02 -.199E+02 0.549E-03 -.255E-02 -.257E-03 0.456E+02 -.552E+02 0.738E+03 -.689E+02 0.630E+02 -.727E+03 0.233E+02 -.785E+01 -.109E+02 0.794E-03 0.130E-02 -.355E-02 -.349E+02 0.397E+02 0.939E+02 0.706E+02 -.503E+02 -.741E+02 -.356E+02 0.105E+02 -.199E+02 0.549E-03 -.255E-02 -.257E-03 0.456E+02 -.552E+02 0.738E+03 -.689E+02 0.630E+02 -.727E+03 0.233E+02 -.785E+01 -.109E+02 0.794E-03 0.130E-02 -.355E-02 0.541E+02 -.287E+02 0.173E+03 -.750E+02 0.386E+02 -.143E+03 0.209E+02 -.990E+01 -.306E+02 0.172E-02 0.214E-02 -.232E-02 -.571E+02 -.996E+01 0.517E+03 0.432E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.234E-02 0.625E-03 -.175E-02 0.541E+02 -.287E+02 0.173E+03 -.750E+02 0.386E+02 -.143E+03 0.209E+02 -.990E+01 -.306E+02 0.172E-02 0.214E-02 -.232E-02 -.571E+02 -.996E+01 0.517E+03 0.432E+02 -.321E+01 -.491E+03 0.139E+02 0.132E+02 -.264E+02 0.234E-02 0.625E-03 -.175E-02 0.166E+01 -.735E+01 -.759E+03 -.195E+02 0.900E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.290E-02 0.127E-02 0.165E-02 0.343E+02 0.660E+01 -.109E+04 -.552E+02 0.953E+01 0.112E+04 0.209E+02 -.161E+02 -.281E+02 -.103E-02 -.358E-02 -.113E-02 0.166E+01 -.735E+01 -.759E+03 -.195E+02 0.900E+01 0.787E+03 0.179E+02 -.164E+01 -.281E+02 -.290E-02 0.127E-02 0.165E-02 0.343E+02 0.660E+01 -.109E+04 -.552E+02 0.953E+01 0.112E+04 0.209E+02 -.161E+02 -.281E+02 -.103E-02 -.358E-02 -.113E-02 0.269E+01 0.169E+00 -.783E+03 0.142E+02 0.257E+01 0.810E+03 -.169E+02 -.272E+01 -.266E+02 -.149E-02 0.878E-03 -.907E-03 -.338E+02 0.990E+01 -.108E+04 0.555E+02 0.777E+01 0.111E+04 -.218E+02 -.177E+02 -.268E+02 -.252E-02 0.491E-04 -.873E-03 0.269E+01 0.169E+00 -.783E+03 0.142E+02 0.257E+01 0.810E+03 -.169E+02 -.272E+01 -.266E+02 -.149E-02 0.878E-03 -.907E-03 -.338E+02 0.990E+01 -.108E+04 0.555E+02 0.777E+01 0.111E+04 -.218E+02 -.177E+02 -.268E+02 -.252E-02 0.491E-04 -.873E-03 -.337E+02 -.282E+02 -.110E+04 0.613E+02 0.304E+02 0.107E+04 -.276E+02 -.219E+01 0.318E+02 -.613E-02 0.602E-02 -.433E-02 0.543E+01 -.777E+01 -.395E+03 -.414E+01 0.232E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.276E-02 0.775E-03 0.135E-02 -.337E+02 -.282E+02 -.110E+04 0.613E+02 0.304E+02 0.107E+04 -.276E+02 -.219E+01 0.318E+02 -.613E-02 0.602E-02 -.433E-02 0.543E+01 -.777E+01 -.395E+03 -.414E+01 0.232E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.276E-02 0.775E-03 0.135E-02 0.110E+02 -.531E+02 -.241E+02 -.129E+02 0.595E+02 0.292E+02 0.191E+01 -.637E+01 -.506E+01 -.879E-04 0.777E-04 0.686E-05 0.195E+01 0.122E+02 0.173E+03 -.229E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.445E+01 0.184E-03 -.408E-03 -.962E-03 0.110E+02 -.531E+02 -.241E+02 -.129E+02 0.595E+02 0.292E+02 0.191E+01 -.637E+01 -.506E+01 -.879E-04 0.777E-04 0.686E-05 0.195E+01 0.122E+02 0.173E+03 -.229E+00 -.150E+02 -.178E+03 -.173E+01 0.286E+01 0.445E+01 0.184E-03 -.408E-03 -.962E-03 -.490E+02 0.305E+02 -.559E+01 0.551E+02 -.349E+02 0.901E+01 -.609E+01 0.441E+01 -.340E+01 0.665E-04 -.192E-03 -.539E-04 0.412E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.537E+01 -.505E+01 0.229E+01 -.728E-04 -.125E-03 -.452E-03 -.490E+02 0.305E+02 -.559E+01 0.551E+02 -.349E+02 0.901E+01 -.609E+01 0.441E+01 -.340E+01 0.665E-04 -.192E-03 -.539E-04 0.412E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.537E+01 -.505E+01 0.229E+01 -.728E-04 -.125E-03 -.452E-03 0.566E+02 0.501E+02 0.589E+02 -.626E+02 -.551E+02 -.620E+02 0.600E+01 0.495E+01 0.306E+01 0.219E-03 0.160E-03 -.151E-04 -.353E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.613E+01 -.381E+01 -.362E+00 -.229E-03 0.929E-04 -.437E-03 0.566E+02 0.501E+02 0.589E+02 -.626E+02 -.551E+02 -.620E+02 0.600E+01 0.495E+01 0.306E+01 0.219E-03 0.160E-03 -.151E-04 -.353E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.613E+01 -.381E+01 -.362E+00 -.229E-03 0.929E-04 -.437E-03 0.258E+02 -.593E+02 0.218E+02 -.287E+02 0.667E+02 -.223E+02 0.288E+01 -.742E+01 0.527E+00 0.601E-04 -.196E-03 -.540E-04 -.946E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.651E+00 0.556E+01 0.469E+01 -.328E-03 0.151E-03 -.371E-03 0.258E+02 -.593E+02 0.218E+02 -.287E+02 0.667E+02 -.223E+02 0.288E+01 -.742E+01 0.527E+00 0.601E-04 -.196E-03 -.540E-04 -.946E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.651E+00 0.556E+01 0.469E+01 -.328E-03 0.151E-03 -.371E-03 -.688E+02 -.178E+02 0.724E+02 0.762E+02 0.190E+02 -.754E+02 -.734E+01 -.120E+01 0.294E+01 -.135E-03 0.137E-03 -.469E-03 0.256E+00 -.257E+01 0.161E+03 -.349E+01 0.310E+01 -.165E+03 0.328E+01 -.530E+00 0.460E+01 0.369E-03 -.512E-05 -.217E-04 -.688E+02 -.178E+02 0.724E+02 0.762E+02 0.190E+02 -.754E+02 -.734E+01 -.120E+01 0.294E+01 -.135E-03 0.137E-03 -.469E-03 0.256E+00 -.257E+01 0.161E+03 -.349E+01 0.310E+01 -.165E+03 0.328E+01 -.530E+00 0.460E+01 0.369E-03 -.512E-05 -.217E-04 0.297E+02 0.270E+02 0.823E+02 -.318E+02 -.309E+02 -.862E+02 0.217E+01 0.388E+01 0.386E+01 -.140E-03 0.167E-03 -.590E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 -.301E-03 -.255E-03 -.480E-03 0.297E+02 0.270E+02 0.823E+02 -.318E+02 -.309E+02 -.862E+02 0.217E+01 0.388E+01 0.386E+01 -.140E-03 0.167E-03 -.590E-03 -.602E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.685E+01 -.394E+01 0.163E+01 -.301E-03 -.255E-03 -.480E-03 0.260E+01 -.209E+02 -.408E+02 -.375E+01 0.251E+02 0.351E+02 0.117E+01 -.425E+01 0.567E+01 -.527E-04 0.731E-04 0.389E-03 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.304E+00 0.715E+01 0.256E+01 0.201E-03 0.128E-04 0.144E-03 0.260E+01 -.209E+02 -.408E+02 -.375E+01 0.251E+02 0.351E+02 0.117E+01 -.425E+01 0.567E+01 -.527E-04 0.731E-04 0.389E-03 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.304E+00 0.715E+01 0.256E+01 0.201E-03 0.128E-04 0.144E-03 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.175E+02 0.104E+03 -.622E+01 0.396E+01 0.137E+01 0.158E-03 0.342E-04 0.921E-04 -.511E+02 -.203E+02 -.150E+03 0.574E+02 0.228E+02 0.147E+03 -.634E+01 -.248E+01 0.309E+01 0.185E-03 -.348E-03 0.468E-04 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.175E+02 0.104E+03 -.622E+01 0.396E+01 0.137E+01 0.158E-03 0.342E-04 0.921E-04 -.511E+02 -.203E+02 -.150E+03 0.574E+02 0.228E+02 0.147E+03 -.634E+01 -.248E+01 0.309E+01 0.185E-03 -.348E-03 0.468E-04 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.403E+01 0.149E+01 -.811E-04 -.143E-03 0.169E-03 0.517E+02 -.174E+02 -.147E+03 -.582E+02 0.198E+02 0.144E+03 0.648E+01 -.233E+01 0.318E+01 -.856E-04 0.297E-05 0.183E-05 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.403E+01 0.149E+01 -.811E-04 -.143E-03 0.169E-03 0.517E+02 -.174E+02 -.147E+03 -.582E+02 0.198E+02 0.144E+03 0.648E+01 -.233E+01 0.318E+01 -.856E-04 0.297E-05 0.183E-05 -.290E+01 -.139E+02 -.474E+02 0.399E+01 0.177E+02 0.421E+02 -.112E+01 -.380E+01 0.525E+01 0.554E-04 0.511E-04 0.273E-03 -.134E+02 0.662E+02 -.153E+03 0.135E+02 -.737E+02 0.151E+03 -.105E+00 0.750E+01 0.209E+01 -.119E-03 -.145E-04 -.346E-04 -.290E+01 -.139E+02 -.474E+02 0.399E+01 0.177E+02 0.421E+02 -.112E+01 -.380E+01 0.525E+01 0.554E-04 0.511E-04 0.273E-03 -.134E+02 0.662E+02 -.153E+03 0.135E+02 -.737E+02 0.151E+03 -.105E+00 0.750E+01 0.209E+01 -.119E-03 -.145E-04 -.346E-04 0.558E+02 -.592E+02 -.207E+03 -.615E+02 0.651E+02 0.209E+03 0.569E+01 -.595E+01 -.176E+01 -.123E-04 -.149E-03 -.453E-03 0.389E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.747E+00 0.666E+01 0.159E+01 0.406E+01 0.789E-05 0.699E-04 0.390E-03 0.558E+02 -.592E+02 -.207E+03 -.615E+02 0.651E+02 0.209E+03 0.569E+01 -.595E+01 -.176E+01 -.123E-04 -.149E-03 -.453E-03 0.389E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.747E+00 0.666E+01 0.159E+01 0.406E+01 0.789E-05 0.699E-04 0.390E-03 -.286E+01 0.530E+02 -.247E+03 0.312E+01 -.587E+02 0.253E+03 -.283E+00 0.572E+01 -.622E+01 0.229E-03 -.271E-03 -.223E-03 -.333E+02 0.221E+02 -.608E+01 0.396E+02 -.248E+02 0.220E+01 -.633E+01 0.269E+01 0.386E+01 -.300E-05 -.155E-04 0.265E-03 -.286E+01 0.530E+02 -.247E+03 0.312E+01 -.587E+02 0.253E+03 -.283E+00 0.572E+01 -.622E+01 0.229E-03 -.271E-03 -.223E-03 -.333E+02 0.221E+02 -.608E+01 0.396E+02 -.248E+02 0.220E+01 -.633E+01 0.269E+01 0.386E+01 -.300E-05 -.155E-04 0.265E-03 ----------------------------------------------------------------------------------------------- 0.207E+01 0.353E+02 0.150E+03 -.103E-11 0.480E-12 -.228E-11 -.202E+01 -.353E+02 -.150E+03 -.292E-01 0.118E-01 -.459E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18854 -0.13930 15.13847 -0.007295 0.011702 0.013872 3.41670 4.81100 15.13847 -0.007295 0.011702 0.013872 6.92472 9.13671 21.22131 -0.003051 0.021647 -0.000493 3.31948 4.18642 21.22131 -0.003051 0.021647 -0.000493 3.23120 8.19416 19.01090 0.039614 -0.063897 -0.027164 3.85717 1.50928 12.63588 -0.024775 -0.098524 -0.047564 6.83644 3.24387 19.01090 0.039614 -0.063897 -0.027164 0.25193 6.45958 12.63588 -0.024775 -0.098524 -0.047564 0.86875 2.45113 18.78997 -0.037718 0.010762 0.010973 6.36378 7.39211 12.30968 -0.018542 0.031272 -0.006806 4.47399 7.40142 18.78997 -0.037718 0.010762 0.010973 2.75855 2.44181 12.30968 -0.018542 0.031272 -0.006806 3.31024 8.73056 20.48566 -0.022100 0.017369 0.022746 3.94593 0.34905 11.78305 0.009957 0.027265 0.023907 6.91548 3.78027 20.48566 -0.022100 0.017369 0.022746 0.34069 5.29935 11.78305 0.009957 0.027265 0.023907 3.11479 9.34903 18.15043 -0.016940 0.022923 -0.014244 3.60748 0.99389 14.10529 0.011004 -0.006571 0.032159 6.72002 4.39874 18.15043 -0.016940 0.022923 -0.014244 0.00224 5.94418 14.10529 0.011004 -0.006571 0.032159 2.06283 7.28342 18.93945 0.029121 0.036297 -0.002113 5.15659 2.27830 12.71254 0.051140 0.027712 0.017752 5.66806 2.33312 18.93945 0.029121 0.036297 -0.002113 1.55136 7.22860 12.71254 0.051140 0.027712 0.017752 1.14533 0.61996 16.57463 0.023329 -0.031416 -0.014330 5.45751 8.77788 14.21144 -0.030433 0.020287 -0.015489 4.75057 5.57025 16.57463 0.023329 -0.031416 -0.014330 1.85228 3.82758 14.21144 -0.030433 0.020287 -0.015489 1.87616 5.12874 16.64372 0.026258 0.017586 0.018210 4.92095 4.61078 13.87660 -0.001744 -0.002821 0.004180 5.48140 0.17844 16.64372 0.026258 0.017586 0.018210 1.31572 9.56107 13.87660 -0.001744 -0.002821 0.004180 0.55141 7.72189 15.88323 0.003153 0.020113 0.024920 6.72671 1.88266 14.66106 -0.032189 -0.005948 -0.021895 4.15665 2.77159 15.88323 0.003153 0.020113 0.024920 3.12147 6.83296 14.66106 -0.032189 -0.005948 -0.021895 1.24751 0.58173 20.65516 0.047089 0.003058 -0.012776 1.22677 7.87630 21.99095 -0.021619 -0.005131 0.012094 4.85275 5.53203 20.65516 0.047089 0.003058 -0.012776 4.83201 2.92600 21.99095 -0.021619 -0.005131 0.012094 1.74877 5.50405 20.75174 -0.004749 0.003274 0.032327 1.81915 2.92030 21.97995 -0.006477 0.005012 -0.004208 5.35400 0.55376 20.75174 -0.004749 0.003274 0.032327 5.42439 7.87060 21.97995 -0.006477 0.005012 -0.004208 3.39537 5.13874 23.14484 -0.010123 -0.008889 0.002557 3.28924 3.39089 19.38740 0.010153 -0.008939 -0.000843 7.00060 0.18845 23.14484 -0.010123 -0.008889 0.002557 6.89447 8.34118 19.38740 0.010153 -0.008939 -0.000843 0.93513 1.35184 17.18053 -0.004897 0.018068 0.014361 5.78995 8.24116 13.37669 0.001784 0.006401 0.001513 4.54036 6.30213 17.18053 -0.004897 0.018068 0.014361 2.18471 3.29087 13.37669 0.001784 0.006401 0.001513 1.86285 0.10962 16.99835 -0.003641 0.007906 -0.006437 4.77256 9.43001 13.90841 0.035840 -0.025273 0.006171 5.46808 5.05992 16.99835 -0.003641 0.007906 -0.006437 1.16732 4.47971 13.90841 0.035840 -0.025273 0.006171 1.16355 4.56750 16.28508 -0.027105 -0.015801 -0.018979 5.77702 5.12817 13.91979 0.007105 0.018985 -0.001781 4.76879 9.51780 16.28508 -0.027105 -0.015801 -0.018979 2.17179 0.17788 13.91979 0.007105 0.018985 -0.001781 1.50385 6.03965 16.56767 -0.004559 -0.004082 -0.001409 5.02446 3.84206 13.24323 0.002765 -0.005271 -0.017411 5.10908 1.08935 16.56767 -0.004559 -0.004082 -0.001409 1.41922 8.79236 13.24323 0.002765 -0.005271 -0.017411 1.45589 7.86506 15.51801 0.017819 0.003248 -0.000483 6.12497 1.99224 13.81466 0.025319 -0.005864 0.026545 5.06112 2.91476 15.51801 0.017819 0.003248 -0.000483 2.51974 6.94254 13.81466 0.025319 -0.005864 0.026545 0.19712 7.03639 15.18374 -0.005289 -0.031085 -0.013136 0.34857 2.36245 14.45213 0.009689 0.002256 0.000432 3.80236 2.08610 15.18374 -0.005289 -0.031085 -0.013136 3.95381 7.31275 14.45213 0.009689 0.002256 0.000432 1.09252 1.17418 19.85566 0.004265 -0.000100 0.014616 1.19538 6.94460 21.64355 -0.007973 -0.010386 0.000015 4.69776 6.12448 19.85566 0.004265 -0.000100 0.014616 4.80061 1.99430 21.64355 -0.007973 -0.010386 0.000015 2.07162 0.05582 20.46068 -0.032582 0.016936 0.003340 2.07051 8.19796 21.56548 0.007570 0.003946 -0.013614 5.67685 5.00611 20.46068 -0.032582 0.016936 0.003340 5.67574 3.24766 21.56548 0.007570 0.003946 -0.013614 0.93890 4.95910 20.54009 -0.016915 0.000093 -0.018210 0.97182 3.21765 21.55115 0.009500 -0.006612 0.006623 4.54413 0.00881 20.54009 -0.016915 0.000093 -0.018210 4.57706 8.16795 21.55115 0.009500 -0.006612 0.006623 1.91314 6.09800 19.93824 -0.004988 0.004726 -0.016127 1.82869 1.97006 21.70040 -0.005602 -0.019737 -0.001812 5.51838 1.14770 19.93824 -0.004988 0.004726 -0.016127 5.43393 6.92035 21.70040 -0.005602 -0.019737 -0.001812 2.72698 5.80989 23.36937 0.010845 -0.011681 -0.020246 2.46901 3.18504 18.88085 -0.001489 -0.003735 -0.002553 6.33222 0.85960 23.36937 0.010845 -0.011681 -0.020246 6.07424 8.13533 18.88085 -0.001489 -0.003735 -0.002553 -0.20079 -0.45623 23.87311 -0.017200 0.013123 0.011116 0.47202 7.99856 18.90028 -0.013321 -0.000204 -0.000305 3.40445 4.49407 23.87311 -0.017200 0.013123 0.011116 4.07725 3.04827 18.90028 -0.013321 -0.000204 -0.000305 ----------------------------------------------------------------------------------- total drift: 0.020574 -0.006255 0.004499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7955098740 eV energy without entropy= -504.7955098737 energy(sigma->0) = -504.79550987 d Force = 0.3545178E-03[-0.725E-04, 0.781E-03] d Energy = 0.3278485E-03 0.267E-04 d Force =-0.1582193E+02[-0.158E+02,-0.158E+02] d Ewald =-0.1582193E+02-0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5517168E-03 (-0.3742754E-01) number of electron 319.9999997 magnetization augmentation part 24.2913662 magnetization free energy = -0.499470365535E+03 energy without entropy= -0.499470365535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7404844E-03 (-0.7998353E-03) number of electron 319.9999997 magnetization augmentation part 24.2917835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.499471106019E+03 energy without entropy= -0.499471106019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4144126E-04 (-0.1726543E-04) number of electron 319.9999997 magnetization augmentation part 24.2917511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 0.9472 2.0159 free energy = -0.499471064578E+03 energy without entropy= -0.499471064578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7037379E-06 (-0.1672077E-04) number of electron 319.9999997 magnetization augmentation part 24.2915647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.0959 1.0156 1.0156 free energy = -0.499471065282E+03 energy without entropy= -0.499471065282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1480636E-05 (-0.4361137E-05) number of electron 319.9999997 magnetization augmentation part 24.2915647 magnetization free energy = -0.499471063801E+03 energy without entropy= -0.499471063801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6385 2 -41.6385 3 -44.6207 4 -44.6207 5-100.0912 6 -96.0398 7-100.0912 8 -96.0398 9 -79.8465 10 -75.7050 11 -79.8465 12 -75.7050 13 -80.1983 14 -75.3015 15 -80.1983 16 -75.3015 17 -79.4254 18 -76.1784 19 -79.4254 20 -76.1784 21 -79.7781 22 -75.9569 23 -79.7781 24 -75.9569 25 -78.5477 26 -77.0974 27 -78.5477 28 -77.0974 29 -78.4634 30 -76.6494 31 -78.4634 32 -76.6494 33 -77.5670 34 -77.2994 35 -77.5670 36 -77.2994 37 -80.7604 38 -80.7539 39 -80.7604 40 -80.7539 41 -80.7191 42 -80.5849 43 -80.7191 44 -80.5849 45 -81.6506 46 -79.9016 47 -81.6506 48 -79.9016 49 -42.4932 50 -39.3689 51 -42.4932 52 -39.3689 53 -42.3190 54 -40.5252 55 -42.3190 56 -40.5252 57 -42.3238 58 -39.8505 59 -42.3238 60 -39.8505 61 -41.9632 62 -39.7763 63 -41.9632 64 -39.7763 65 -41.3921 66 -39.6847 67 -41.3921 68 -39.6847 69 -40.0487 70 -41.0332 71 -40.0487 72 -41.0332 73 -43.7514 74 -44.1933 75 -43.7514 76 -44.1933 77 -44.1277 78 -44.1492 79 -44.1277 80 -44.1492 81 -44.0675 82 -44.0852 83 -44.0675 84 -44.0852 85 -43.4746 86 -44.0796 87 -43.4746 88 -44.0796 89 -45.4936 90 -43.2967 91 -45.4936 92 -43.2967 93 -45.4757 94 -43.2430 95 -45.4757 96 -43.2430 E-fermi : -1.7147 XC(G=0): -4.2188 alpha+bet : -3.1374 Fermi energy: -1.7146516441 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5388 2.00000 2 -28.5207 2.00000 3 -26.3502 2.00000 4 -26.3404 2.00000 5 -25.7357 2.00000 6 -25.6405 2.00000 7 -25.5292 2.00000 8 -25.4519 2.00000 9 -25.4396 2.00000 10 -25.2055 2.00000 11 -25.0844 2.00000 12 -25.0366 2.00000 13 -24.6267 2.00000 14 -24.6194 2.00000 15 -24.4548 2.00000 16 -24.4327 2.00000 17 -24.3904 2.00000 18 -24.3721 2.00000 19 -24.3374 2.00000 20 -24.3242 2.00000 21 -24.1637 2.00000 22 -24.0606 2.00000 23 -23.3227 2.00000 24 -23.2961 2.00000 25 -23.1865 2.00000 26 -23.1825 2.00000 27 -22.1957 2.00000 28 -22.1957 2.00000 29 -21.8319 2.00000 30 -21.8244 2.00000 31 -21.6268 2.00000 32 -21.5441 2.00000 33 -21.3160 2.00000 34 -21.2052 2.00000 35 -20.3845 2.00000 36 -20.3189 2.00000 37 -20.3059 2.00000 38 -20.2740 2.00000 39 -20.1137 2.00000 40 -20.0431 2.00000 41 -14.8515 2.00000 42 -14.4602 2.00000 43 -14.2101 2.00000 44 -14.1857 2.00000 45 -13.8731 2.00000 46 -13.7461 2.00000 47 -13.4807 2.00000 48 -13.1542 2.00000 49 -12.9718 2.00000 50 -12.8444 2.00000 51 -12.8394 2.00000 52 -12.8281 2.00000 53 -12.6154 2.00000 54 -12.5882 2.00000 55 -12.0634 2.00000 56 -11.8629 2.00000 57 -11.7913 2.00000 58 -11.6452 2.00000 59 -11.5923 2.00000 60 -11.3355 2.00000 61 -11.3066 2.00000 62 -11.2325 2.00000 63 -11.0534 2.00000 64 -10.8992 2.00000 65 -10.8285 2.00000 66 -10.7232 2.00000 67 -10.7212 2.00000 68 -10.7033 2.00000 69 -10.5952 2.00000 70 -10.4898 2.00000 71 -10.4118 2.00000 72 -10.2580 2.00000 73 -10.1827 2.00000 74 -10.0598 2.00000 75 -10.0397 2.00000 76 -10.0281 2.00000 77 -9.9866 2.00000 78 -9.7648 2.00000 79 -9.7621 2.00000 80 -9.7537 2.00000 81 -9.7341 2.00000 82 -9.6210 2.00000 83 -9.6108 2.00000 84 -9.4948 2.00000 85 -9.1766 2.00000 86 -8.8840 2.00000 87 -8.7338 2.00000 88 -8.6904 2.00000 89 -8.5227 2.00000 90 -8.4882 2.00000 91 -8.4838 2.00000 92 -8.3660 2.00000 93 -8.3650 2.00000 94 -8.3263 2.00000 95 -8.2212 2.00000 96 -8.1792 2.00000 97 -8.1017 2.00000 98 -8.0988 2.00000 99 -7.9843 2.00000 100 -7.9770 2.00000 101 -7.9181 2.00000 102 -7.9157 2.00000 103 -7.9071 2.00000 104 -7.8469 2.00000 105 -7.8283 2.00000 106 -7.8268 2.00000 107 -7.7605 2.00000 108 -7.7478 2.00000 109 -7.7332 2.00000 110 -7.5410 2.00000 111 -7.5265 2.00000 112 -7.4887 2.00000 113 -7.4730 2.00000 114 -7.3245 2.00000 115 -7.1552 2.00000 116 -6.9531 2.00000 117 -6.8043 2.00000 118 -6.7802 2.00000 119 -6.7764 2.00000 120 -6.7346 2.00000 121 -6.7144 2.00000 122 -6.6804 2.00000 123 -6.5014 2.00000 124 -6.4995 2.00000 125 -6.3434 2.00000 126 -6.3278 2.00000 127 -6.2419 2.00000 128 -6.2417 2.00000 129 -6.1933 2.00000 130 -6.0612 2.00000 131 -6.0484 2.00000 132 -5.9897 2.00000 133 -5.3862 2.00000 134 -5.3412 2.00000 135 -5.3312 2.00000 136 -5.2252 2.00000 137 -5.0632 2.00000 138 -5.0043 2.00000 139 -4.8645 2.00000 140 -4.7683 2.00000 141 -4.5197 2.00000 142 -4.4936 2.00000 143 -4.4417 2.00000 144 -4.2945 2.00000 145 -4.2783 2.00000 146 -4.1674 2.00000 147 -3.9388 2.00000 148 -3.9151 2.00000 149 -3.8141 2.00000 150 -3.8103 2.00000 151 -3.7099 2.00000 152 -3.6873 2.00000 153 -3.5622 2.00000 154 -3.4346 2.00000 155 -2.4753 2.00000 156 -2.4152 2.00000 157 -2.2534 2.00000 158 -2.1512 2.00000 159 -1.9538 2.00000 160 -1.9283 2.00000 161 -1.5041 0.00000 162 -0.2769 0.00000 163 -0.0006 0.00000 164 0.3684 0.00000 165 1.0180 0.00000 166 1.2530 0.00000 167 1.5252 0.00000 168 1.8399 0.00000 169 1.9600 0.00000 170 1.9859 0.00000 171 1.9917 0.00000 172 2.2578 0.00000 173 2.4541 0.00000 174 2.4964 0.00000 175 2.6838 0.00000 176 2.7644 0.00000 177 2.8751 0.00000 178 2.9382 0.00000 179 2.9913 0.00000 180 3.0039 0.00000 181 3.0206 0.00000 182 3.1712 0.00000 183 3.2077 0.00000 184 3.2981 0.00000 185 3.4000 0.00000 186 3.4667 0.00000 187 3.5440 0.00000 188 3.7447 0.00000 189 3.7615 0.00000 190 3.8025 0.00000 191 3.8069 0.00000 192 3.9396 0.00000 193 4.1108 0.00000 194 4.1273 0.00000 195 4.1528 0.00000 196 4.2090 0.00000 197 4.2673 0.00000 198 4.4750 0.00000 199 4.5226 0.00000 200 4.5950 0.00000 201 4.7309 0.00000 202 4.9819 0.00000 203 5.0035 0.00000 204 5.0553 0.00000 205 5.1678 0.00000 206 5.2363 0.00000 207 5.2862 0.00000 208 5.2938 0.00000 209 5.3397 0.00000 210 5.3566 0.00000 211 5.4693 0.00000 212 5.5078 0.00000 213 5.5564 0.00000 214 5.5825 0.00000 215 5.6587 0.00000 216 5.6650 0.00000 217 5.7541 0.00000 218 5.7935 0.00000 219 5.8090 0.00000 220 5.8533 0.00000 221 5.8875 0.00000 222 5.9627 0.00000 223 5.9926 0.00000 224 6.0676 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5321 2.00000 2 -28.5231 2.00000 3 -26.3473 2.00000 4 -26.3424 2.00000 5 -25.7168 2.00000 6 -25.6710 2.00000 7 -25.5078 2.00000 8 -25.4705 2.00000 9 -25.3916 2.00000 10 -25.2754 2.00000 11 -25.0769 2.00000 12 -25.0540 2.00000 13 -24.6786 2.00000 14 -24.6669 2.00000 15 -24.4487 2.00000 16 -24.4444 2.00000 17 -24.4374 2.00000 18 -24.4297 2.00000 19 -24.2245 2.00000 20 -24.1907 2.00000 21 -24.1403 2.00000 22 -24.0616 2.00000 23 -23.3177 2.00000 24 -23.3043 2.00000 25 -23.1850 2.00000 26 -23.1831 2.00000 27 -22.1928 2.00000 28 -22.1925 2.00000 29 -21.8610 2.00000 30 -21.8604 2.00000 31 -21.5811 2.00000 32 -21.5393 2.00000 33 -21.2795 2.00000 34 -21.2272 2.00000 35 -20.3672 2.00000 36 -20.3279 2.00000 37 -20.3073 2.00000 38 -20.2979 2.00000 39 -20.0910 2.00000 40 -20.0556 2.00000 41 -14.8235 2.00000 42 -14.6482 2.00000 43 -14.2042 2.00000 44 -14.1915 2.00000 45 -13.8773 2.00000 46 -13.7987 2.00000 47 -13.3417 2.00000 48 -13.2759 2.00000 49 -13.0973 2.00000 50 -13.0431 2.00000 51 -12.7950 2.00000 52 -12.7704 2.00000 53 -12.5806 2.00000 54 -12.5195 2.00000 55 -11.9820 2.00000 56 -11.9365 2.00000 57 -11.6091 2.00000 58 -11.5311 2.00000 59 -11.5028 2.00000 60 -11.2863 2.00000 61 -11.2609 2.00000 62 -11.2484 2.00000 63 -10.9990 2.00000 64 -10.9045 2.00000 65 -10.8291 2.00000 66 -10.7844 2.00000 67 -10.7579 2.00000 68 -10.6513 2.00000 69 -10.5783 2.00000 70 -10.4965 2.00000 71 -10.3028 2.00000 72 -10.2364 2.00000 73 -10.1150 2.00000 74 -10.0889 2.00000 75 -10.0459 2.00000 76 -10.0050 2.00000 77 -9.9794 2.00000 78 -9.9766 2.00000 79 -9.7609 2.00000 80 -9.7497 2.00000 81 -9.6973 2.00000 82 -9.5929 2.00000 83 -9.5580 2.00000 84 -9.4622 2.00000 85 -9.1314 2.00000 86 -8.8904 2.00000 87 -8.8181 2.00000 88 -8.7171 2.00000 89 -8.5830 2.00000 90 -8.5514 2.00000 91 -8.3944 2.00000 92 -8.3651 2.00000 93 -8.3272 2.00000 94 -8.2954 2.00000 95 -8.2204 2.00000 96 -8.1438 2.00000 97 -8.1115 2.00000 98 -8.1048 2.00000 99 -8.0645 2.00000 100 -8.0391 2.00000 101 -8.0229 2.00000 102 -7.9817 2.00000 103 -7.9448 2.00000 104 -7.8403 2.00000 105 -7.8227 2.00000 106 -7.7709 2.00000 107 -7.7546 2.00000 108 -7.7133 2.00000 109 -7.6634 2.00000 110 -7.5492 2.00000 111 -7.5157 2.00000 112 -7.5090 2.00000 113 -7.4649 2.00000 114 -7.4625 2.00000 115 -7.0870 2.00000 116 -7.0400 2.00000 117 -6.8315 2.00000 118 -6.8218 2.00000 119 -6.7404 2.00000 120 -6.7204 2.00000 121 -6.7001 2.00000 122 -6.6557 2.00000 123 -6.4279 2.00000 124 -6.4172 2.00000 125 -6.3508 2.00000 126 -6.3384 2.00000 127 -6.2895 2.00000 128 -6.2166 2.00000 129 -6.1918 2.00000 130 -6.1690 2.00000 131 -6.1010 2.00000 132 -6.0780 2.00000 133 -5.4056 2.00000 134 -5.3757 2.00000 135 -5.3164 2.00000 136 -5.2345 2.00000 137 -5.0376 2.00000 138 -5.0031 2.00000 139 -4.8442 2.00000 140 -4.8045 2.00000 141 -4.5124 2.00000 142 -4.5099 2.00000 143 -4.3802 2.00000 144 -4.3228 2.00000 145 -4.2847 2.00000 146 -4.2420 2.00000 147 -3.9525 2.00000 148 -3.9459 2.00000 149 -3.7932 2.00000 150 -3.7790 2.00000 151 -3.7118 2.00000 152 -3.7093 2.00000 153 -3.5199 2.00000 154 -3.4563 2.00000 155 -2.4468 2.00000 156 -2.4184 2.00000 157 -2.2244 2.00000 158 -2.1739 2.00000 159 -1.9544 2.00000 160 -1.9422 2.00000 161 -1.1553 0.00000 162 -0.4416 0.00000 163 0.3425 0.00000 164 0.4736 0.00000 165 0.7313 0.00000 166 1.1898 0.00000 167 1.4835 0.00000 168 1.6518 0.00000 169 1.8225 0.00000 170 1.8531 0.00000 171 2.1860 0.00000 172 2.3463 0.00000 173 2.4778 0.00000 174 2.4784 0.00000 175 2.5846 0.00000 176 2.7268 0.00000 177 2.7894 0.00000 178 2.9116 0.00000 179 3.0802 0.00000 180 3.0804 0.00000 181 3.1216 0.00000 182 3.1653 0.00000 183 3.3032 0.00000 184 3.3787 0.00000 185 3.3849 0.00000 186 3.4885 0.00000 187 3.5304 0.00000 188 3.6541 0.00000 189 3.7870 0.00000 190 3.8312 0.00000 191 3.9119 0.00000 192 4.0343 0.00000 193 4.2020 0.00000 194 4.2567 0.00000 195 4.3298 0.00000 196 4.3691 0.00000 197 4.4296 0.00000 198 4.5238 0.00000 199 4.6290 0.00000 200 4.6376 0.00000 201 4.8068 0.00000 202 4.8127 0.00000 203 4.8849 0.00000 204 4.9986 0.00000 205 5.0313 0.00000 206 5.1136 0.00000 207 5.1607 0.00000 208 5.2264 0.00000 209 5.2985 0.00000 210 5.4046 0.00000 211 5.4291 0.00000 212 5.4820 0.00000 213 5.5532 0.00000 214 5.5763 0.00000 215 5.6603 0.00000 216 5.6914 0.00000 217 5.7471 0.00000 218 5.7931 0.00000 219 5.8085 0.00000 220 5.8438 0.00000 221 5.9119 0.00000 222 5.9324 0.00000 223 6.0291 0.00000 224 6.0367 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5298 2.00000 2 -28.5298 2.00000 3 -26.3452 2.00000 4 -26.3452 2.00000 5 -25.6832 2.00000 6 -25.6832 2.00000 7 -25.5502 2.00000 8 -25.5502 2.00000 9 -25.2368 2.00000 10 -25.2368 2.00000 11 -25.0969 2.00000 12 -25.0969 2.00000 13 -24.6215 2.00000 14 -24.6215 2.00000 15 -24.4438 2.00000 16 -24.4438 2.00000 17 -24.3803 2.00000 18 -24.3803 2.00000 19 -24.3321 2.00000 20 -24.3321 2.00000 21 -24.1076 2.00000 22 -24.1076 2.00000 23 -23.3099 2.00000 24 -23.3099 2.00000 25 -23.1845 2.00000 26 -23.1845 2.00000 27 -22.1957 2.00000 28 -22.1957 2.00000 29 -21.8295 2.00000 30 -21.8295 2.00000 31 -21.5834 2.00000 32 -21.5834 2.00000 33 -21.2649 2.00000 34 -21.2649 2.00000 35 -20.3477 2.00000 36 -20.3477 2.00000 37 -20.2887 2.00000 38 -20.2887 2.00000 39 -20.0799 2.00000 40 -20.0799 2.00000 41 -14.7071 2.00000 42 -14.7071 2.00000 43 -14.1978 2.00000 44 -14.1978 2.00000 45 -13.6392 2.00000 46 -13.6392 2.00000 47 -13.4518 2.00000 48 -13.4518 2.00000 49 -12.9204 2.00000 50 -12.9204 2.00000 51 -12.8188 2.00000 52 -12.8188 2.00000 53 -12.6444 2.00000 54 -12.6444 2.00000 55 -11.9187 2.00000 56 -11.9187 2.00000 57 -11.6587 2.00000 58 -11.6587 2.00000 59 -11.4941 2.00000 60 -11.4941 2.00000 61 -11.2921 2.00000 62 -11.2921 2.00000 63 -10.9446 2.00000 64 -10.9446 2.00000 65 -10.7957 2.00000 66 -10.7957 2.00000 67 -10.7586 2.00000 68 -10.7586 2.00000 69 -10.5760 2.00000 70 -10.5760 2.00000 71 -10.3112 2.00000 72 -10.3112 2.00000 73 -10.1003 2.00000 74 -10.1003 2.00000 75 -10.0299 2.00000 76 -10.0299 2.00000 77 -9.8433 2.00000 78 -9.8433 2.00000 79 -9.7380 2.00000 80 -9.7380 2.00000 81 -9.6953 2.00000 82 -9.6953 2.00000 83 -9.5798 2.00000 84 -9.5798 2.00000 85 -9.0000 2.00000 86 -9.0000 2.00000 87 -8.7063 2.00000 88 -8.7063 2.00000 89 -8.5173 2.00000 90 -8.5173 2.00000 91 -8.4584 2.00000 92 -8.4584 2.00000 93 -8.3327 2.00000 94 -8.3327 2.00000 95 -8.1658 2.00000 96 -8.1658 2.00000 97 -8.1074 2.00000 98 -8.1074 2.00000 99 -8.0266 2.00000 100 -8.0266 2.00000 101 -7.9627 2.00000 102 -7.9627 2.00000 103 -7.8600 2.00000 104 -7.8600 2.00000 105 -7.7684 2.00000 106 -7.7684 2.00000 107 -7.7388 2.00000 108 -7.7388 2.00000 109 -7.5771 2.00000 110 -7.5771 2.00000 111 -7.5022 2.00000 112 -7.5022 2.00000 113 -7.4603 2.00000 114 -7.4603 2.00000 115 -7.1045 2.00000 116 -7.1045 2.00000 117 -6.8790 2.00000 118 -6.8790 2.00000 119 -6.7125 2.00000 120 -6.7125 2.00000 121 -6.6868 2.00000 122 -6.6868 2.00000 123 -6.4505 2.00000 124 -6.4505 2.00000 125 -6.3175 2.00000 126 -6.3175 2.00000 127 -6.2216 2.00000 128 -6.2216 2.00000 129 -6.1621 2.00000 130 -6.1621 2.00000 131 -6.0248 2.00000 132 -6.0248 2.00000 133 -5.3378 2.00000 134 -5.3378 2.00000 135 -5.2757 2.00000 136 -5.2757 2.00000 137 -5.0457 2.00000 138 -5.0457 2.00000 139 -4.8098 2.00000 140 -4.8098 2.00000 141 -4.4959 2.00000 142 -4.4959 2.00000 143 -4.3422 2.00000 144 -4.3422 2.00000 145 -4.2729 2.00000 146 -4.2729 2.00000 147 -3.9418 2.00000 148 -3.9418 2.00000 149 -3.7797 2.00000 150 -3.7797 2.00000 151 -3.7303 2.00000 152 -3.7303 2.00000 153 -3.4912 2.00000 154 -3.4912 2.00000 155 -2.4371 2.00000 156 -2.4371 2.00000 157 -2.2020 2.00000 158 -2.2020 2.00000 159 -1.9465 2.00000 160 -1.9465 2.00000 161 -1.0775 0.00000 162 -1.0775 0.00000 163 0.4050 0.00000 164 0.4050 0.00000 165 1.2322 0.00000 166 1.2322 0.00000 167 1.5755 0.00000 168 1.5755 0.00000 169 1.9182 0.00000 170 1.9182 0.00000 171 2.1695 0.00000 172 2.1695 0.00000 173 2.4898 0.00000 174 2.4898 0.00000 175 2.6551 0.00000 176 2.6551 0.00000 177 2.8994 0.00000 178 2.8994 0.00000 179 2.9993 0.00000 180 2.9993 0.00000 181 3.1026 0.00000 182 3.1026 0.00000 183 3.2302 0.00000 184 3.2302 0.00000 185 3.4396 0.00000 186 3.4396 0.00000 187 3.6002 0.00000 188 3.6002 0.00000 189 3.7246 0.00000 190 3.7246 0.00000 191 3.9198 0.00000 192 3.9198 0.00000 193 4.2846 0.00000 194 4.2846 0.00000 195 4.3935 0.00000 196 4.3935 0.00000 197 4.5050 0.00000 198 4.5050 0.00000 199 4.6157 0.00000 200 4.6157 0.00000 201 4.7876 0.00000 202 4.7876 0.00000 203 4.9325 0.00000 204 4.9325 0.00000 205 5.0127 0.00000 206 5.0127 0.00000 207 5.2077 0.00000 208 5.2077 0.00000 209 5.2376 0.00000 210 5.2376 0.00000 211 5.4579 0.00000 212 5.4579 0.00000 213 5.5274 0.00000 214 5.5274 0.00000 215 5.6208 0.00000 216 5.6208 0.00000 217 5.7237 0.00000 218 5.7237 0.00000 219 5.8543 0.00000 220 5.8543 0.00000 221 5.9298 0.00000 222 5.9298 0.00000 223 5.9931 0.00000 224 5.9931 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5277 2.00000 2 -28.5275 2.00000 3 -26.3459 2.00000 4 -26.3435 2.00000 5 -25.6761 2.00000 6 -25.6652 2.00000 7 -25.5743 2.00000 8 -25.5658 2.00000 9 -25.2334 2.00000 10 -25.2144 2.00000 11 -25.1191 2.00000 12 -25.1106 2.00000 13 -24.6850 2.00000 14 -24.6791 2.00000 15 -24.4436 2.00000 16 -24.4430 2.00000 17 -24.4401 2.00000 18 -24.4284 2.00000 19 -24.2124 2.00000 20 -24.2076 2.00000 21 -24.0951 2.00000 22 -24.0936 2.00000 23 -23.3180 2.00000 24 -23.3034 2.00000 25 -23.1856 2.00000 26 -23.1834 2.00000 27 -22.1946 2.00000 28 -22.1908 2.00000 29 -21.8682 2.00000 30 -21.8585 2.00000 31 -21.5700 2.00000 32 -21.5369 2.00000 33 -21.2842 2.00000 34 -21.2306 2.00000 35 -20.3678 2.00000 36 -20.3322 2.00000 37 -20.3028 2.00000 38 -20.2976 2.00000 39 -20.0967 2.00000 40 -20.0496 2.00000 41 -14.7780 2.00000 42 -14.7287 2.00000 43 -14.2061 2.00000 44 -14.1892 2.00000 45 -13.7606 2.00000 46 -13.7311 2.00000 47 -13.4225 2.00000 48 -13.3718 2.00000 49 -13.0997 2.00000 50 -13.0583 2.00000 51 -12.8226 2.00000 52 -12.7647 2.00000 53 -12.5572 2.00000 54 -12.5536 2.00000 55 -11.8687 2.00000 56 -11.7856 2.00000 57 -11.6920 2.00000 58 -11.6655 2.00000 59 -11.4616 2.00000 60 -11.3266 2.00000 61 -11.3084 2.00000 62 -11.1533 2.00000 63 -10.9919 2.00000 64 -10.9109 2.00000 65 -10.8266 2.00000 66 -10.8207 2.00000 67 -10.7725 2.00000 68 -10.6725 2.00000 69 -10.6100 2.00000 70 -10.4501 2.00000 71 -10.2567 2.00000 72 -10.2322 2.00000 73 -10.0945 2.00000 74 -10.0897 2.00000 75 -10.0450 2.00000 76 -9.9971 2.00000 77 -9.9868 2.00000 78 -9.9538 2.00000 79 -9.7253 2.00000 80 -9.6912 2.00000 81 -9.6910 2.00000 82 -9.6728 2.00000 83 -9.5516 2.00000 84 -9.5357 2.00000 85 -9.0818 2.00000 86 -9.0300 2.00000 87 -8.7589 2.00000 88 -8.7490 2.00000 89 -8.6259 2.00000 90 -8.5587 2.00000 91 -8.3968 2.00000 92 -8.3690 2.00000 93 -8.2995 2.00000 94 -8.2965 2.00000 95 -8.1831 2.00000 96 -8.1830 2.00000 97 -8.1144 2.00000 98 -8.1122 2.00000 99 -8.0720 2.00000 100 -8.0576 2.00000 101 -7.9945 2.00000 102 -7.9810 2.00000 103 -7.8941 2.00000 104 -7.8579 2.00000 105 -7.7866 2.00000 106 -7.7670 2.00000 107 -7.6775 2.00000 108 -7.6647 2.00000 109 -7.5985 2.00000 110 -7.5803 2.00000 111 -7.5624 2.00000 112 -7.4861 2.00000 113 -7.4655 2.00000 114 -7.4181 2.00000 115 -7.1910 2.00000 116 -7.0411 2.00000 117 -6.9903 2.00000 118 -6.7690 2.00000 119 -6.7429 2.00000 120 -6.7249 2.00000 121 -6.6850 2.00000 122 -6.6503 2.00000 123 -6.4714 2.00000 124 -6.3902 2.00000 125 -6.3609 2.00000 126 -6.2879 2.00000 127 -6.2742 2.00000 128 -6.2336 2.00000 129 -6.1928 2.00000 130 -6.1803 2.00000 131 -6.0884 2.00000 132 -6.0824 2.00000 133 -5.4363 2.00000 134 -5.3477 2.00000 135 -5.3034 2.00000 136 -5.2119 2.00000 137 -5.0388 2.00000 138 -4.9861 2.00000 139 -4.8558 2.00000 140 -4.8359 2.00000 141 -4.5437 2.00000 142 -4.4384 2.00000 143 -4.4046 2.00000 144 -4.3423 2.00000 145 -4.2652 2.00000 146 -4.2450 2.00000 147 -3.9518 2.00000 148 -3.9388 2.00000 149 -3.8303 2.00000 150 -3.7511 2.00000 151 -3.7249 2.00000 152 -3.7206 2.00000 153 -3.5010 2.00000 154 -3.4559 2.00000 155 -2.4570 2.00000 156 -2.4171 2.00000 157 -2.2332 2.00000 158 -2.1600 2.00000 159 -1.9550 2.00000 160 -1.9373 2.00000 161 -0.8786 0.00000 162 -0.7463 0.00000 163 0.2282 0.00000 164 0.3098 0.00000 165 0.9482 0.00000 166 1.0759 0.00000 167 1.5289 0.00000 168 1.6898 0.00000 169 2.0572 0.00000 170 2.0989 0.00000 171 2.1869 0.00000 172 2.2991 0.00000 173 2.4624 0.00000 174 2.5680 0.00000 175 2.6668 0.00000 176 2.6733 0.00000 177 2.8207 0.00000 178 2.9290 0.00000 179 3.0054 0.00000 180 3.1141 0.00000 181 3.1300 0.00000 182 3.1712 0.00000 183 3.2514 0.00000 184 3.2660 0.00000 185 3.3346 0.00000 186 3.4468 0.00000 187 3.5658 0.00000 188 3.6060 0.00000 189 3.7039 0.00000 190 3.7140 0.00000 191 3.9155 0.00000 192 3.9408 0.00000 193 4.1675 0.00000 194 4.1756 0.00000 195 4.3257 0.00000 196 4.4005 0.00000 197 4.5109 0.00000 198 4.5227 0.00000 199 4.6775 0.00000 200 4.6926 0.00000 201 4.8023 0.00000 202 4.8577 0.00000 203 4.8768 0.00000 204 4.9817 0.00000 205 4.9877 0.00000 206 5.0162 0.00000 207 5.0635 0.00000 208 5.1984 0.00000 209 5.2457 0.00000 210 5.3594 0.00000 211 5.4080 0.00000 212 5.4893 0.00000 213 5.6133 0.00000 214 5.6142 0.00000 215 5.6593 0.00000 216 5.6634 0.00000 217 5.7145 0.00000 218 5.7214 0.00000 219 5.7668 0.00000 220 5.8461 0.00000 221 5.8820 0.00000 222 5.8939 0.00000 223 5.9488 0.00000 224 6.0113 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.973 -0.004 0.012 -0.006 -0.008 0.025 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.012 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.025 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.010 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.012 -0.043 0.019 -0.002 0.005 -0.003 0.007 0.018 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.012 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.017 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.005 0.019 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.003 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.017 -0.005 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289014 Edisp (eV): -5.32507 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79004.26676 79419.91598-85932.83766 -392.17412 381.84518 323.66727 Hartree 83787.92747 84124.33211-78168.10829 -202.37421 185.09118 188.06278 E(xc) -1470.78507 -1470.12261 -1473.76280 -0.94841 1.03616 0.88269 Local ************************159736.22532 558.50984 -527.39081 -484.44545 n-local -843.06042 -835.38413 -857.00704 -2.80602 0.71595 1.05797 augment 207.39204 208.58646 219.94875 2.31316 -2.57500 -1.66958 Kinetic 6072.56685 6076.12822 6265.80311 38.07583 -38.45543 -28.49670 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74975 -6.52703 -5.88321 0.09536 -0.10163 -0.01043 ------------------------------------------------------------------------------------- Total 3.22376 0.88532 -2.88316 0.69144 0.16560 -0.95147 in kB 2.78276 0.76421 -2.48875 0.59686 0.14295 -0.82131 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.346E+01 0.851E+00 0.146E+03 -.280E+01 -.413E+00 -.147E+03 -.678E+00 -.441E+00 0.148E+01 -.565E-04 -.165E-04 -.102E-02 0.346E+01 0.851E+00 0.146E+03 -.280E+01 -.413E+00 -.147E+03 -.678E+00 -.441E+00 0.148E+01 -.565E-04 -.165E-04 -.102E-02 -.519E+00 0.110E+01 -.281E+03 0.291E+00 -.169E+01 0.280E+03 0.226E+00 0.617E+00 0.112E+01 -.118E-03 0.692E-04 -.331E-03 -.519E+00 0.110E+01 -.281E+03 0.291E+00 -.169E+01 0.280E+03 0.226E+00 0.617E+00 0.112E+01 -.118E-03 0.692E-04 -.331E-03 -.769E+01 -.573E+01 -.291E+03 0.651E+01 0.732E+01 0.285E+03 0.122E+01 -.164E+01 0.589E+01 0.516E-03 -.316E-03 0.552E-03 0.447E+01 0.303E+01 0.993E+03 -.571E+01 -.595E+01 -.999E+03 0.122E+01 0.285E+01 0.604E+01 -.202E-02 0.160E-03 -.412E-02 -.769E+01 -.573E+01 -.291E+03 0.651E+01 0.732E+01 0.285E+03 0.122E+01 -.164E+01 0.589E+01 0.516E-03 -.316E-03 0.552E-03 0.447E+01 0.303E+01 0.993E+03 -.571E+01 -.595E+01 -.999E+03 0.122E+01 0.285E+01 0.604E+01 -.202E-02 0.160E-03 -.412E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.357E+02 0.219E+02 0.985E+01 -.998E-03 0.452E-03 0.963E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.365E-02 0.231E-02 -.480E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.357E+02 0.219E+02 0.985E+01 -.998E-03 0.452E-03 0.963E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.190E+02 -.365E-02 0.231E-02 -.480E-02 -.128E+02 -.876E+02 -.865E+03 0.145E+02 0.982E+02 0.895E+03 -.170E+01 -.106E+02 -.306E+02 0.455E-03 -.585E-03 -.167E-03 -.157E+02 0.234E+03 0.125E+04 0.188E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.329E+02 0.976E-03 -.205E-02 -.334E-02 -.128E+02 -.876E+02 -.865E+03 0.145E+02 0.982E+02 0.895E+03 -.170E+01 -.106E+02 -.306E+02 0.455E-03 -.585E-03 -.167E-03 -.157E+02 0.234E+03 0.125E+04 0.188E+02 -.276E+03 -.129E+04 -.314E+01 0.422E+02 0.329E+02 0.976E-03 -.205E-02 -.334E-02 0.398E+01 -.205E+03 0.296E+02 -.547E+01 0.246E+03 -.599E+02 0.146E+01 -.412E+02 0.304E+02 0.575E-03 0.267E-03 0.872E-03 0.612E+02 0.991E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.501E+01 0.133E+02 -.295E+02 -.463E-03 -.103E-02 -.207E-02 0.398E+01 -.205E+03 0.296E+02 -.547E+01 0.246E+03 -.599E+02 0.146E+01 -.412E+02 0.304E+02 0.575E-03 0.267E-03 0.872E-03 0.612E+02 0.991E+02 0.480E+03 -.662E+02 -.112E+03 -.450E+03 0.501E+01 0.133E+02 -.295E+02 -.463E-03 -.103E-02 -.207E-02 0.176E+03 0.143E+03 -.230E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.852E+01 0.781E-04 0.409E-04 0.176E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.730E+01 0.171E-02 0.113E-02 -.316E-02 0.176E+03 0.143E+03 -.230E+03 -.210E+03 -.169E+03 0.222E+03 0.343E+02 0.264E+02 0.852E+01 0.781E-04 0.409E-04 0.176E-03 -.233E+03 -.105E+03 0.104E+04 0.267E+03 0.125E+03 -.105E+04 -.341E+02 -.200E+02 0.730E+01 0.171E-02 0.113E-02 -.316E-02 -.846E+01 -.163E+02 0.199E+03 -.541E+01 0.104E+02 -.234E+03 0.139E+02 0.593E+01 0.355E+02 0.820E-03 -.182E-05 -.128E-02 0.181E+02 0.296E+02 0.598E+03 -.914E+01 -.409E+02 -.571E+03 -.901E+01 0.113E+02 -.266E+02 0.165E-02 -.185E-02 -.382E-02 -.846E+01 -.163E+02 0.199E+03 -.541E+01 0.104E+02 -.234E+03 0.139E+02 0.593E+01 0.355E+02 0.820E-03 -.182E-05 -.128E-02 0.181E+02 0.296E+02 0.598E+03 -.914E+01 -.409E+02 -.571E+03 -.901E+01 0.113E+02 -.266E+02 0.165E-02 -.185E-02 -.382E-02 -.348E+02 0.398E+02 0.940E+02 0.705E+02 -.504E+02 -.741E+02 -.356E+02 0.106E+02 -.199E+02 0.120E-02 -.185E-02 -.301E-03 0.457E+02 -.552E+02 0.739E+03 -.689E+02 0.631E+02 -.728E+03 0.233E+02 -.786E+01 -.109E+02 0.106E-02 0.102E-02 -.434E-02 -.348E+02 0.398E+02 0.940E+02 0.705E+02 -.504E+02 -.741E+02 -.356E+02 0.106E+02 -.199E+02 0.120E-02 -.185E-02 -.301E-03 0.457E+02 -.552E+02 0.739E+03 -.689E+02 0.631E+02 -.728E+03 0.233E+02 -.786E+01 -.109E+02 0.106E-02 0.102E-02 -.434E-02 0.541E+02 -.286E+02 0.174E+03 -.750E+02 0.386E+02 -.143E+03 0.209E+02 -.992E+01 -.306E+02 0.138E-02 0.193E-02 -.185E-02 -.571E+02 -.996E+01 0.517E+03 0.432E+02 -.322E+01 -.490E+03 0.140E+02 0.132E+02 -.264E+02 0.868E-03 0.247E-03 -.280E-02 0.541E+02 -.286E+02 0.174E+03 -.750E+02 0.386E+02 -.143E+03 0.209E+02 -.992E+01 -.306E+02 0.138E-02 0.193E-02 -.185E-02 -.571E+02 -.996E+01 0.517E+03 0.432E+02 -.322E+01 -.490E+03 0.140E+02 0.132E+02 -.264E+02 0.868E-03 0.247E-03 -.280E-02 0.161E+01 -.736E+01 -.759E+03 -.194E+02 0.901E+01 0.787E+03 0.178E+02 -.164E+01 -.280E+02 -.142E-02 0.295E-03 0.639E-04 0.344E+02 0.655E+01 -.109E+04 -.553E+02 0.957E+01 0.112E+04 0.209E+02 -.161E+02 -.281E+02 -.133E-02 -.239E-02 -.167E-02 0.161E+01 -.736E+01 -.759E+03 -.194E+02 0.901E+01 0.787E+03 0.178E+02 -.164E+01 -.280E+02 -.142E-02 0.295E-03 0.639E-04 0.344E+02 0.655E+01 -.109E+04 -.553E+02 0.957E+01 0.112E+04 0.209E+02 -.161E+02 -.281E+02 -.133E-02 -.239E-02 -.167E-02 0.271E+01 0.209E+00 -.783E+03 0.142E+02 0.253E+01 0.810E+03 -.169E+02 -.273E+01 -.266E+02 -.981E-03 0.183E-03 -.130E-02 -.338E+02 0.987E+01 -.108E+04 0.556E+02 0.782E+01 0.111E+04 -.218E+02 -.177E+02 -.269E+02 -.210E-02 0.209E-03 -.161E-02 0.271E+01 0.209E+00 -.783E+03 0.142E+02 0.253E+01 0.810E+03 -.169E+02 -.273E+01 -.266E+02 -.981E-03 0.183E-03 -.130E-02 -.338E+02 0.987E+01 -.108E+04 0.556E+02 0.782E+01 0.111E+04 -.218E+02 -.177E+02 -.269E+02 -.210E-02 0.209E-03 -.161E-02 -.338E+02 -.280E+02 -.110E+04 0.615E+02 0.300E+02 0.107E+04 -.276E+02 -.209E+01 0.318E+02 -.455E-02 0.418E-02 -.309E-02 0.544E+01 -.774E+01 -.395E+03 -.414E+01 0.231E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.174E-02 0.710E-03 -.897E-06 -.338E+02 -.280E+02 -.110E+04 0.615E+02 0.300E+02 0.107E+04 -.276E+02 -.209E+01 0.318E+02 -.455E-02 0.418E-02 -.309E-02 0.544E+01 -.774E+01 -.395E+03 -.414E+01 0.231E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.174E-02 0.710E-03 -.897E-06 0.111E+02 -.531E+02 -.241E+02 -.130E+02 0.595E+02 0.292E+02 0.192E+01 -.637E+01 -.506E+01 -.582E-04 0.101E-03 0.199E-04 0.198E+01 0.121E+02 0.173E+03 -.261E+00 -.150E+02 -.178E+03 -.173E+01 0.285E+01 0.445E+01 0.331E-04 -.215E-03 -.103E-02 0.111E+02 -.531E+02 -.241E+02 -.130E+02 0.595E+02 0.292E+02 0.192E+01 -.637E+01 -.506E+01 -.582E-04 0.101E-03 0.199E-04 0.198E+01 0.121E+02 0.173E+03 -.261E+00 -.150E+02 -.178E+03 -.173E+01 0.285E+01 0.445E+01 0.331E-04 -.215E-03 -.103E-02 -.490E+02 0.305E+02 -.567E+01 0.551E+02 -.349E+02 0.909E+01 -.608E+01 0.441E+01 -.341E+01 -.732E-06 -.715E-04 -.137E-03 0.411E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.537E+01 -.505E+01 0.229E+01 -.709E-04 -.747E-04 -.736E-03 -.490E+02 0.305E+02 -.567E+01 0.551E+02 -.349E+02 0.909E+01 -.608E+01 0.441E+01 -.341E+01 -.732E-06 -.715E-04 -.137E-03 0.411E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.537E+01 -.505E+01 0.229E+01 -.709E-04 -.747E-04 -.736E-03 0.566E+02 0.501E+02 0.590E+02 -.626E+02 -.550E+02 -.621E+02 0.600E+01 0.494E+01 0.306E+01 0.168E-03 0.250E-04 -.178E-03 -.352E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.613E+01 -.381E+01 -.367E+00 -.817E-04 0.507E-04 -.674E-03 0.566E+02 0.501E+02 0.590E+02 -.626E+02 -.550E+02 -.621E+02 0.600E+01 0.494E+01 0.306E+01 0.168E-03 0.250E-04 -.178E-03 -.352E+02 -.235E+02 0.113E+03 0.414E+02 0.273E+02 -.113E+03 -.613E+01 -.381E+01 -.367E+00 -.817E-04 0.507E-04 -.674E-03 0.258E+02 -.594E+02 0.218E+02 -.287E+02 0.668E+02 -.223E+02 0.289E+01 -.743E+01 0.526E+00 0.872E-04 -.125E-03 -.125E-03 -.945E+01 0.232E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.651E+00 0.556E+01 0.469E+01 -.956E-04 0.226E-03 -.591E-03 0.258E+02 -.594E+02 0.218E+02 -.287E+02 0.668E+02 -.223E+02 0.289E+01 -.743E+01 0.526E+00 0.872E-04 -.125E-03 -.125E-03 -.945E+01 0.232E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.651E+00 0.556E+01 0.469E+01 -.956E-04 0.226E-03 -.591E-03 -.688E+02 -.177E+02 0.724E+02 0.762E+02 0.189E+02 -.753E+02 -.734E+01 -.119E+01 0.293E+01 -.138E-03 0.840E-04 -.381E-03 0.258E+00 -.255E+01 0.161E+03 -.349E+01 0.308E+01 -.165E+03 0.328E+01 -.528E+00 0.460E+01 0.270E-03 -.178E-04 -.303E-03 -.688E+02 -.177E+02 0.724E+02 0.762E+02 0.189E+02 -.753E+02 -.734E+01 -.119E+01 0.293E+01 -.138E-03 0.840E-04 -.381E-03 0.258E+00 -.255E+01 0.161E+03 -.349E+01 0.308E+01 -.165E+03 0.328E+01 -.528E+00 0.460E+01 0.270E-03 -.178E-04 -.303E-03 0.296E+02 0.270E+02 0.823E+02 -.318E+02 -.309E+02 -.861E+02 0.217E+01 0.388E+01 0.385E+01 -.127E-03 0.511E-04 -.556E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.686E+01 -.394E+01 0.162E+01 -.140E-03 -.948E-04 -.587E-03 0.296E+02 0.270E+02 0.823E+02 -.318E+02 -.309E+02 -.861E+02 0.217E+01 0.388E+01 0.385E+01 -.127E-03 0.511E-04 -.556E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.116E+03 -.686E+01 -.394E+01 0.162E+01 -.140E-03 -.948E-04 -.587E-03 0.261E+01 -.209E+02 -.408E+02 -.376E+01 0.251E+02 0.351E+02 0.117E+01 -.425E+01 0.567E+01 -.749E-04 0.554E-04 0.869E-04 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.301E+00 0.715E+01 0.257E+01 0.962E-04 0.193E-05 -.742E-04 0.261E+01 -.209E+02 -.408E+02 -.376E+01 0.251E+02 0.351E+02 0.117E+01 -.425E+01 0.567E+01 -.749E-04 0.554E-04 0.869E-04 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.301E+00 0.715E+01 0.257E+01 0.962E-04 0.193E-05 -.742E-04 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.174E+02 0.104E+03 -.622E+01 0.395E+01 0.137E+01 -.747E-05 0.613E-04 -.512E-04 -.511E+02 -.204E+02 -.150E+03 0.574E+02 0.229E+02 0.147E+03 -.634E+01 -.249E+01 0.309E+01 0.116E-03 -.169E-03 -.173E-03 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.174E+02 0.104E+03 -.622E+01 0.395E+01 0.137E+01 -.747E-05 0.613E-04 -.512E-04 -.511E+02 -.204E+02 -.150E+03 0.574E+02 0.229E+02 0.147E+03 -.634E+01 -.249E+01 0.309E+01 0.116E-03 -.169E-03 -.173E-03 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.403E+01 0.149E+01 -.235E-04 -.120E-03 -.381E-04 0.516E+02 -.174E+02 -.147E+03 -.581E+02 0.198E+02 0.144E+03 0.647E+01 -.233E+01 0.318E+01 -.460E-05 -.242E-04 -.167E-03 0.478E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.403E+01 0.149E+01 -.235E-04 -.120E-03 -.381E-04 0.516E+02 -.174E+02 -.147E+03 -.581E+02 0.198E+02 0.144E+03 0.647E+01 -.233E+01 0.318E+01 -.460E-05 -.242E-04 -.167E-03 -.292E+01 -.139E+02 -.473E+02 0.402E+01 0.177E+02 0.421E+02 -.112E+01 -.380E+01 0.526E+01 0.886E-04 0.242E-04 -.166E-04 -.134E+02 0.662E+02 -.153E+03 0.135E+02 -.738E+02 0.151E+03 -.106E+00 0.751E+01 0.209E+01 -.129E-03 -.194E-04 -.210E-03 -.292E+01 -.139E+02 -.473E+02 0.402E+01 0.177E+02 0.421E+02 -.112E+01 -.380E+01 0.526E+01 0.886E-04 0.242E-04 -.166E-04 -.134E+02 0.662E+02 -.153E+03 0.135E+02 -.738E+02 0.151E+03 -.106E+00 0.751E+01 0.209E+01 -.129E-03 -.194E-04 -.210E-03 0.557E+02 -.593E+02 -.207E+03 -.613E+02 0.653E+02 0.208E+03 0.568E+01 -.597E+01 -.175E+01 -.721E-05 -.990E-04 -.314E-03 0.389E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.747E+00 0.666E+01 0.159E+01 0.406E+01 -.432E-04 0.584E-04 0.137E-03 0.557E+02 -.593E+02 -.207E+03 -.613E+02 0.653E+02 0.208E+03 0.568E+01 -.597E+01 -.175E+01 -.721E-05 -.990E-04 -.314E-03 0.389E+02 0.110E+02 -.335E+01 -.455E+02 -.126E+02 -.747E+00 0.666E+01 0.159E+01 0.406E+01 -.432E-04 0.584E-04 0.137E-03 -.260E+01 0.529E+02 -.247E+03 0.284E+01 -.586E+02 0.253E+03 -.257E+00 0.571E+01 -.622E+01 0.748E-04 -.132E-03 -.101E-03 -.333E+02 0.221E+02 -.607E+01 0.396E+02 -.248E+02 0.218E+01 -.633E+01 0.269E+01 0.386E+01 -.195E-04 0.192E-04 0.822E-04 -.260E+01 0.529E+02 -.247E+03 0.284E+01 -.586E+02 0.253E+03 -.257E+00 0.571E+01 -.622E+01 0.748E-04 -.132E-03 -.101E-03 -.333E+02 0.221E+02 -.607E+01 0.396E+02 -.248E+02 0.218E+01 -.633E+01 0.269E+01 0.386E+01 -.195E-04 0.192E-04 0.822E-04 ----------------------------------------------------------------------------------------------- 0.224E+01 0.349E+02 0.150E+03 0.156E-12 0.256E-12 0.884E-11 -.222E+01 -.349E+02 -.150E+03 -.164E-01 0.542E-02 -.891E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18702 -0.13987 15.13832 -0.011756 0.012785 0.017755 3.41822 4.81042 15.13832 -0.011756 0.012785 0.017755 6.92407 9.13682 21.22117 -0.005281 0.020793 -0.000378 3.31883 4.18652 21.22117 -0.005281 0.020793 -0.000378 3.23065 8.19406 19.01093 0.039698 -0.047152 -0.031071 3.85846 1.50877 12.63615 -0.017492 -0.066295 -0.026055 6.83588 3.24376 19.01093 0.039698 -0.047152 -0.031071 0.25323 6.45906 12.63615 -0.017492 -0.066295 -0.026055 0.86797 2.45101 18.79014 -0.030645 0.004641 0.010350 6.36485 7.39181 12.30982 -0.008380 0.020833 -0.007453 4.47321 7.40131 18.79014 -0.030645 0.004641 0.010350 2.75961 2.44152 12.30982 -0.008380 0.020833 -0.007453 3.30952 8.73012 20.48590 -0.023067 0.017404 0.023269 3.94764 0.34854 11.78381 0.010217 0.019264 0.015277 6.91476 3.77982 20.48590 -0.023067 0.017404 0.023269 0.34240 5.29883 11.78381 0.010217 0.019264 0.015277 3.11508 9.34957 18.15089 -0.017788 0.015310 -0.009399 3.60863 0.99363 14.10599 0.011971 -0.001393 0.021758 6.72031 4.39928 18.15089 -0.017788 0.015310 -0.009399 0.00339 5.94393 14.10599 0.011971 -0.001393 0.021758 2.06212 7.28386 18.93889 0.025874 0.033707 -0.003632 5.15824 2.27847 12.71321 0.025260 0.012608 0.012287 5.66735 2.33357 18.93889 0.025874 0.033707 -0.003632 1.55301 7.22877 12.71321 0.025260 0.012608 0.012287 1.14608 0.62022 16.57476 0.020876 -0.027780 -0.014325 5.45849 8.77717 14.21188 -0.030843 0.018692 -0.027934 4.75131 5.57052 16.57476 0.020876 -0.027780 -0.014325 1.85326 3.82687 14.21188 -0.030843 0.018692 -0.027934 1.87713 5.12771 16.64413 0.022100 -0.003227 0.013826 4.92178 4.61126 13.87603 -0.001431 0.002706 0.006383 5.48237 0.17741 16.64413 0.022100 -0.003227 0.013826 1.31655 9.56155 13.87603 -0.001431 0.002706 0.006383 0.55208 7.72267 15.88353 0.006285 0.011685 0.010528 6.72713 1.88266 14.66178 -0.030864 -0.011882 -0.012863 4.15731 2.77238 15.88353 0.006285 0.011685 0.010528 3.12190 6.83295 14.66178 -0.030864 -0.011882 -0.012863 1.24682 0.58138 20.65532 0.051089 0.003010 -0.016945 1.22568 7.87588 21.99088 -0.016182 0.000419 0.011788 4.85206 5.53168 20.65532 0.051089 0.003010 -0.016945 4.83092 2.92558 21.99088 -0.016182 0.000419 0.011788 1.74782 5.50434 20.75077 -0.003407 -0.002778 0.038539 1.81828 2.92030 21.97978 -0.006472 0.015206 -0.002631 5.35305 0.55405 20.75077 -0.003407 -0.002778 0.038539 5.42351 7.87059 21.97978 -0.006472 0.015206 -0.002631 3.39337 5.13960 23.14453 -0.004427 -0.017202 0.002699 3.28862 3.39117 19.38708 0.008885 -0.008365 0.000672 6.99860 0.18930 23.14453 -0.004427 -0.017202 0.002699 6.89386 8.34147 19.38708 0.008885 -0.008365 0.000672 0.93501 1.35215 17.18040 -0.003711 0.015441 0.012432 5.79081 8.24063 13.37663 0.003588 0.006085 0.009951 4.54024 6.30244 17.18040 -0.003711 0.015441 0.012432 2.18557 3.29034 13.37663 0.003588 0.006085 0.009951 1.86314 0.11001 16.99930 -0.001415 0.006769 -0.005240 4.77381 9.42907 13.90781 0.036201 -0.024408 0.011388 5.46838 5.06030 16.99930 -0.001415 0.006769 -0.005240 1.16857 4.47878 13.90781 0.036201 -0.024408 0.011388 1.16444 4.56665 16.28461 -0.016974 -0.008223 -0.014536 5.77790 5.12864 13.91994 0.005881 0.015630 -0.002859 4.76968 9.51694 16.28461 -0.016974 -0.008223 -0.014536 2.17266 0.17834 13.91994 0.005881 0.015630 -0.002859 1.50518 6.03835 16.56835 -0.009662 0.009336 -0.002233 5.02529 3.84234 13.24303 0.005673 -0.007552 -0.019169 5.11042 1.08805 16.56835 -0.009662 0.009336 -0.002233 1.42005 8.79263 13.24303 0.005673 -0.007552 -0.019169 1.45699 7.86463 15.51847 0.012847 0.003099 0.004011 6.12542 1.99201 13.81545 0.024646 -0.003352 0.021502 5.06223 2.91434 15.51847 0.012847 0.003099 0.004011 2.52018 6.94231 13.81545 0.024646 -0.003352 0.021502 0.19796 7.03651 15.18390 -0.003015 -0.024474 -0.004750 0.34913 2.36218 14.45316 0.011476 0.004635 -0.001768 3.80320 2.08622 15.18390 -0.003015 -0.024474 -0.004750 3.95436 7.31248 14.45316 0.011476 0.004635 -0.001768 1.09164 1.17391 19.85578 0.006355 -0.002778 0.017370 1.19469 6.94449 21.64282 -0.009384 -0.014413 -0.001627 4.69688 6.12420 19.85578 0.006355 -0.002778 0.017370 4.79992 1.99420 21.64282 -0.009384 -0.014413 -0.001627 2.07105 0.05534 20.46080 -0.037560 0.020803 0.004122 2.06958 8.19796 21.56582 0.004306 0.002435 -0.012078 5.67629 5.00563 20.46080 -0.037560 0.020803 0.004122 5.67482 3.24767 21.56582 0.004306 0.002435 -0.012078 0.93805 4.95915 20.53941 -0.016905 0.000803 -0.018615 0.97111 3.21770 21.55055 0.009669 -0.006587 0.007359 4.54329 0.00885 20.53941 -0.016905 0.000803 -0.018615 4.57634 8.16799 21.55055 0.009669 -0.006587 0.007359 1.91242 6.09777 19.93725 -0.005875 0.007596 -0.020129 1.82786 1.97026 21.70038 -0.004398 -0.028893 -0.003841 5.51766 1.14748 19.93725 -0.005875 0.007596 -0.020129 5.43310 6.92055 21.70038 -0.004398 -0.028893 -0.003841 2.72651 5.81272 23.36715 0.006243 -0.007863 -0.017876 2.46840 3.18528 18.88054 -0.000766 -0.003621 -0.002708 6.33174 0.86243 23.36715 0.006243 -0.007863 -0.017876 6.07363 8.13557 18.88054 -0.000766 -0.003621 -0.002708 -0.20574 -0.45491 23.87337 -0.018357 0.017186 0.007903 0.47142 7.99906 18.89989 -0.013083 -0.000642 -0.001053 3.39950 4.49539 23.87337 -0.018357 0.017186 0.007903 4.07665 3.04876 18.89989 -0.013083 -0.000642 -0.001053 ----------------------------------------------------------------------------------- total drift: 0.011193 -0.004819 0.000888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7961366328 eV energy without entropy= -504.7961366326 energy(sigma->0) = -504.79613663 d Force = 0.6332065E-03[ 0.537E-03, 0.729E-03] d Energy = 0.6267587E-03 0.645E-05 d Force =-0.9019747E+01[-0.902E+01,-0.902E+01] d Ewald =-0.9019746E+01-0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000627 1 .order -0.000633 -0.000729 -0.000537 (g-gl).g = 0.616E-02 g.g = 0.562E-02 gl.gl = 0.392E-02 g(Force) = 0.562E-02 g(Stress)= 0.000E+00 ortho =-0.205E-03 gamma = 1.56869 trial = 0.13753 opt step = 0.52288 (harmonic = 0.52288) maximal distance =0.01077724 next E = -504.796896 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5931549E-02 (-0.2943214E+00) number of electron 319.9999998 magnetization augmentation part 24.2886046 magnetization free energy = -0.499465133732E+03 energy without entropy= -0.499465133732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5764179E-02 (-0.6307563E-02) number of electron 319.9999998 magnetization augmentation part 24.2900812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.499470897911E+03 energy without entropy= -0.499470897911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3472779E-03 (-0.1372218E-03) number of electron 319.9999998 magnetization augmentation part 24.2897394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 0.9515 1.9765 free energy = -0.499470550633E+03 energy without entropy= -0.499470550633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2763988E-04 (-0.1366876E-03) number of electron 319.9999998 magnetization augmentation part 24.2891394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.0821 0.9987 0.9987 free energy = -0.499470522993E+03 energy without entropy= -0.499470522993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2050662E-04 (-0.3420909E-04) number of electron 319.9999998 magnetization augmentation part 24.2892050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.3882 1.0562 1.0562 0.8329 free energy = -0.499470502487E+03 energy without entropy= -0.499470502487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6247381E-05 (-0.3905603E-05) number of electron 319.9999998 magnetization augmentation part 24.2892050 magnetization free energy = -0.499470508734E+03 energy without entropy= -0.499470508734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6342 2 -41.6342 3 -44.6200 4 -44.6200 5-100.0881 6 -96.0492 7-100.0881 8 -96.0492 9 -79.8459 10 -75.7121 11 -79.8459 12 -75.7121 13 -80.1947 14 -75.3236 15 -80.1947 16 -75.3236 17 -79.4184 18 -76.1809 19 -79.4184 20 -76.1809 21 -79.7785 22 -75.9571 23 -79.7785 24 -75.9571 25 -78.5428 26 -77.0976 27 -78.5428 28 -77.0976 29 -78.4616 30 -76.6477 31 -78.4616 32 -76.6477 33 -77.5601 34 -77.2967 35 -77.5601 36 -77.2967 37 -80.7576 38 -80.7506 39 -80.7576 40 -80.7506 41 -80.7169 42 -80.5814 43 -80.7169 44 -80.5814 45 -81.6466 46 -79.8983 47 -81.6466 48 -79.8983 49 -42.4878 50 -39.3647 51 -42.4878 52 -39.3647 53 -42.3144 54 -40.5276 55 -42.3144 56 -40.5276 57 -42.3102 58 -39.8488 59 -42.3102 60 -39.8488 61 -41.9773 62 -39.7772 63 -41.9773 64 -39.7772 65 -41.3810 66 -39.6827 67 -41.3810 68 -39.6827 69 -40.0331 70 -41.0342 71 -40.0331 72 -41.0342 73 -43.7468 74 -44.1912 75 -43.7468 76 -44.1912 77 -44.1193 78 -44.1437 79 -44.1193 80 -44.1437 81 -44.0655 82 -44.0782 83 -44.0655 84 -44.0782 85 -43.4794 86 -44.0845 87 -43.4794 88 -44.0845 89 -45.4922 90 -43.2943 91 -45.4922 92 -43.2943 93 -45.4693 94 -43.2404 95 -45.4693 96 -43.2404 E-fermi : -1.7200 XC(G=0): -4.2209 alpha+bet : -3.1374 Fermi energy: -1.7199693430 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5377 2.00000 2 -28.5196 2.00000 3 -26.3456 2.00000 4 -26.3358 2.00000 5 -25.7327 2.00000 6 -25.6381 2.00000 7 -25.5251 2.00000 8 -25.4487 2.00000 9 -25.4377 2.00000 10 -25.2031 2.00000 11 -25.0820 2.00000 12 -25.0347 2.00000 13 -24.6234 2.00000 14 -24.6155 2.00000 15 -24.4520 2.00000 16 -24.4300 2.00000 17 -24.3930 2.00000 18 -24.3716 2.00000 19 -24.3342 2.00000 20 -24.3219 2.00000 21 -24.1585 2.00000 22 -24.0575 2.00000 23 -23.3184 2.00000 24 -23.2918 2.00000 25 -23.1841 2.00000 26 -23.1800 2.00000 27 -22.1856 2.00000 28 -22.1852 2.00000 29 -21.8299 2.00000 30 -21.8229 2.00000 31 -21.6267 2.00000 32 -21.5439 2.00000 33 -21.3142 2.00000 34 -21.2042 2.00000 35 -20.3948 2.00000 36 -20.3353 2.00000 37 -20.2984 2.00000 38 -20.2681 2.00000 39 -20.1168 2.00000 40 -20.0393 2.00000 41 -14.8482 2.00000 42 -14.4567 2.00000 43 -14.2084 2.00000 44 -14.1839 2.00000 45 -13.8718 2.00000 46 -13.7440 2.00000 47 -13.4790 2.00000 48 -13.1514 2.00000 49 -12.9677 2.00000 50 -12.8421 2.00000 51 -12.8373 2.00000 52 -12.8262 2.00000 53 -12.6137 2.00000 54 -12.5867 2.00000 55 -12.0595 2.00000 56 -11.8592 2.00000 57 -11.7895 2.00000 58 -11.6421 2.00000 59 -11.5900 2.00000 60 -11.3304 2.00000 61 -11.3014 2.00000 62 -11.2299 2.00000 63 -11.0537 2.00000 64 -10.8988 2.00000 65 -10.8303 2.00000 66 -10.7206 2.00000 67 -10.7179 2.00000 68 -10.7077 2.00000 69 -10.5920 2.00000 70 -10.4862 2.00000 71 -10.4075 2.00000 72 -10.2562 2.00000 73 -10.1804 2.00000 74 -10.0550 2.00000 75 -10.0355 2.00000 76 -10.0242 2.00000 77 -9.9812 2.00000 78 -9.7588 2.00000 79 -9.7550 2.00000 80 -9.7492 2.00000 81 -9.7308 2.00000 82 -9.6175 2.00000 83 -9.6052 2.00000 84 -9.4926 2.00000 85 -9.1769 2.00000 86 -8.8815 2.00000 87 -8.7352 2.00000 88 -8.6861 2.00000 89 -8.5211 2.00000 90 -8.4833 2.00000 91 -8.4797 2.00000 92 -8.3633 2.00000 93 -8.3612 2.00000 94 -8.3229 2.00000 95 -8.2177 2.00000 96 -8.1808 2.00000 97 -8.0990 2.00000 98 -8.0983 2.00000 99 -7.9810 2.00000 100 -7.9742 2.00000 101 -7.9156 2.00000 102 -7.9129 2.00000 103 -7.9050 2.00000 104 -7.8482 2.00000 105 -7.8273 2.00000 106 -7.8263 2.00000 107 -7.7578 2.00000 108 -7.7448 2.00000 109 -7.7297 2.00000 110 -7.5386 2.00000 111 -7.5233 2.00000 112 -7.4854 2.00000 113 -7.4706 2.00000 114 -7.3250 2.00000 115 -7.1569 2.00000 116 -6.9515 2.00000 117 -6.8015 2.00000 118 -6.7823 2.00000 119 -6.7816 2.00000 120 -6.7337 2.00000 121 -6.7107 2.00000 122 -6.6771 2.00000 123 -6.5027 2.00000 124 -6.5012 2.00000 125 -6.3421 2.00000 126 -6.3271 2.00000 127 -6.2406 2.00000 128 -6.2372 2.00000 129 -6.1890 2.00000 130 -6.0619 2.00000 131 -6.0453 2.00000 132 -5.9876 2.00000 133 -5.3830 2.00000 134 -5.3381 2.00000 135 -5.3290 2.00000 136 -5.2210 2.00000 137 -5.0606 2.00000 138 -5.0016 2.00000 139 -4.8652 2.00000 140 -4.7665 2.00000 141 -4.5188 2.00000 142 -4.4933 2.00000 143 -4.4421 2.00000 144 -4.2927 2.00000 145 -4.2773 2.00000 146 -4.1682 2.00000 147 -3.9435 2.00000 148 -3.9176 2.00000 149 -3.8179 2.00000 150 -3.8155 2.00000 151 -3.7138 2.00000 152 -3.6933 2.00000 153 -3.5627 2.00000 154 -3.4349 2.00000 155 -2.4793 2.00000 156 -2.4196 2.00000 157 -2.2674 2.00000 158 -2.1636 2.00000 159 -1.9665 2.00000 160 -1.9407 2.00000 161 -1.4978 0.00000 162 -0.2704 0.00000 163 0.0056 0.00000 164 0.3756 0.00000 165 1.0215 0.00000 166 1.2581 0.00000 167 1.5362 0.00000 168 1.8457 0.00000 169 1.9657 0.00000 170 1.9932 0.00000 171 1.9941 0.00000 172 2.2639 0.00000 173 2.4594 0.00000 174 2.4989 0.00000 175 2.6866 0.00000 176 2.7706 0.00000 177 2.8833 0.00000 178 2.9405 0.00000 179 2.9962 0.00000 180 3.0068 0.00000 181 3.0256 0.00000 182 3.1744 0.00000 183 3.2161 0.00000 184 3.3023 0.00000 185 3.4092 0.00000 186 3.4687 0.00000 187 3.5470 0.00000 188 3.7466 0.00000 189 3.7653 0.00000 190 3.8086 0.00000 191 3.8105 0.00000 192 3.9432 0.00000 193 4.1146 0.00000 194 4.1306 0.00000 195 4.1492 0.00000 196 4.2140 0.00000 197 4.2715 0.00000 198 4.4747 0.00000 199 4.5245 0.00000 200 4.5965 0.00000 201 4.7317 0.00000 202 4.9902 0.00000 203 5.0116 0.00000 204 5.0606 0.00000 205 5.1647 0.00000 206 5.2365 0.00000 207 5.2831 0.00000 208 5.2978 0.00000 209 5.3377 0.00000 210 5.3613 0.00000 211 5.4688 0.00000 212 5.5131 0.00000 213 5.5571 0.00000 214 5.5830 0.00000 215 5.6567 0.00000 216 5.6651 0.00000 217 5.7546 0.00000 218 5.7927 0.00000 219 5.8096 0.00000 220 5.8513 0.00000 221 5.8865 0.00000 222 5.9665 0.00000 223 5.9914 0.00000 224 6.0722 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5310 2.00000 2 -28.5220 2.00000 3 -26.3427 2.00000 4 -26.3378 2.00000 5 -25.7140 2.00000 6 -25.6685 2.00000 7 -25.5040 2.00000 8 -25.4671 2.00000 9 -25.3895 2.00000 10 -25.2730 2.00000 11 -25.0748 2.00000 12 -25.0521 2.00000 13 -24.6775 2.00000 14 -24.6651 2.00000 15 -24.4459 2.00000 16 -24.4401 2.00000 17 -24.4347 2.00000 18 -24.4254 2.00000 19 -24.2232 2.00000 20 -24.1909 2.00000 21 -24.1360 2.00000 22 -24.0593 2.00000 23 -23.3135 2.00000 24 -23.3002 2.00000 25 -23.1825 2.00000 26 -23.1806 2.00000 27 -22.1825 2.00000 28 -22.1820 2.00000 29 -21.8594 2.00000 30 -21.8589 2.00000 31 -21.5810 2.00000 32 -21.5393 2.00000 33 -21.2780 2.00000 34 -21.2261 2.00000 35 -20.3753 2.00000 36 -20.3411 2.00000 37 -20.3049 2.00000 38 -20.2939 2.00000 39 -20.0912 2.00000 40 -20.0528 2.00000 41 -14.8202 2.00000 42 -14.6449 2.00000 43 -14.2025 2.00000 44 -14.1898 2.00000 45 -13.8754 2.00000 46 -13.7967 2.00000 47 -13.3401 2.00000 48 -13.2734 2.00000 49 -13.0946 2.00000 50 -13.0408 2.00000 51 -12.7926 2.00000 52 -12.7688 2.00000 53 -12.5779 2.00000 54 -12.5170 2.00000 55 -11.9783 2.00000 56 -11.9332 2.00000 57 -11.6057 2.00000 58 -11.5273 2.00000 59 -11.5003 2.00000 60 -11.2824 2.00000 61 -11.2565 2.00000 62 -11.2461 2.00000 63 -10.9987 2.00000 64 -10.9035 2.00000 65 -10.8317 2.00000 66 -10.7887 2.00000 67 -10.7553 2.00000 68 -10.6486 2.00000 69 -10.5739 2.00000 70 -10.4930 2.00000 71 -10.2984 2.00000 72 -10.2343 2.00000 73 -10.1120 2.00000 74 -10.0857 2.00000 75 -10.0419 2.00000 76 -9.9996 2.00000 77 -9.9756 2.00000 78 -9.9708 2.00000 79 -9.7513 2.00000 80 -9.7430 2.00000 81 -9.6939 2.00000 82 -9.5890 2.00000 83 -9.5557 2.00000 84 -9.4621 2.00000 85 -9.1310 2.00000 86 -8.8901 2.00000 87 -8.8167 2.00000 88 -8.7139 2.00000 89 -8.5801 2.00000 90 -8.5477 2.00000 91 -8.3906 2.00000 92 -8.3613 2.00000 93 -8.3246 2.00000 94 -8.2920 2.00000 95 -8.2172 2.00000 96 -8.1446 2.00000 97 -8.1093 2.00000 98 -8.1050 2.00000 99 -8.0618 2.00000 100 -8.0365 2.00000 101 -8.0198 2.00000 102 -7.9788 2.00000 103 -7.9416 2.00000 104 -7.8374 2.00000 105 -7.8212 2.00000 106 -7.7682 2.00000 107 -7.7582 2.00000 108 -7.7106 2.00000 109 -7.6606 2.00000 110 -7.5517 2.00000 111 -7.5133 2.00000 112 -7.5062 2.00000 113 -7.4615 2.00000 114 -7.4594 2.00000 115 -7.0873 2.00000 116 -7.0386 2.00000 117 -6.8297 2.00000 118 -6.8221 2.00000 119 -6.7410 2.00000 120 -6.7184 2.00000 121 -6.7019 2.00000 122 -6.6578 2.00000 123 -6.4271 2.00000 124 -6.4174 2.00000 125 -6.3500 2.00000 126 -6.3373 2.00000 127 -6.2885 2.00000 128 -6.2119 2.00000 129 -6.1872 2.00000 130 -6.1683 2.00000 131 -6.0975 2.00000 132 -6.0755 2.00000 133 -5.4036 2.00000 134 -5.3735 2.00000 135 -5.3131 2.00000 136 -5.2309 2.00000 137 -5.0346 2.00000 138 -5.0000 2.00000 139 -4.8434 2.00000 140 -4.8032 2.00000 141 -4.5119 2.00000 142 -4.5093 2.00000 143 -4.3802 2.00000 144 -4.3215 2.00000 145 -4.2838 2.00000 146 -4.2425 2.00000 147 -3.9560 2.00000 148 -3.9503 2.00000 149 -3.7989 2.00000 150 -3.7838 2.00000 151 -3.7154 2.00000 152 -3.7139 2.00000 153 -3.5205 2.00000 154 -3.4566 2.00000 155 -2.4508 2.00000 156 -2.4225 2.00000 157 -2.2380 2.00000 158 -2.1867 2.00000 159 -1.9671 2.00000 160 -1.9548 2.00000 161 -1.1489 0.00000 162 -0.4359 0.00000 163 0.3484 0.00000 164 0.4838 0.00000 165 0.7348 0.00000 166 1.1985 0.00000 167 1.4854 0.00000 168 1.6625 0.00000 169 1.8317 0.00000 170 1.8590 0.00000 171 2.1899 0.00000 172 2.3506 0.00000 173 2.4828 0.00000 174 2.4835 0.00000 175 2.5895 0.00000 176 2.7311 0.00000 177 2.7965 0.00000 178 2.9144 0.00000 179 3.0845 0.00000 180 3.0849 0.00000 181 3.1240 0.00000 182 3.1720 0.00000 183 3.3072 0.00000 184 3.3826 0.00000 185 3.3906 0.00000 186 3.4915 0.00000 187 3.5354 0.00000 188 3.6552 0.00000 189 3.7923 0.00000 190 3.8351 0.00000 191 3.9158 0.00000 192 4.0376 0.00000 193 4.2081 0.00000 194 4.2588 0.00000 195 4.3345 0.00000 196 4.3690 0.00000 197 4.4298 0.00000 198 4.5229 0.00000 199 4.6310 0.00000 200 4.6412 0.00000 201 4.8081 0.00000 202 4.8165 0.00000 203 4.8852 0.00000 204 5.0025 0.00000 205 5.0361 0.00000 206 5.1139 0.00000 207 5.1628 0.00000 208 5.2296 0.00000 209 5.2958 0.00000 210 5.4051 0.00000 211 5.4257 0.00000 212 5.4819 0.00000 213 5.5541 0.00000 214 5.5793 0.00000 215 5.6617 0.00000 216 5.6922 0.00000 217 5.7481 0.00000 218 5.7933 0.00000 219 5.8100 0.00000 220 5.8421 0.00000 221 5.9059 0.00000 222 5.9365 0.00000 223 6.0318 0.00000 224 6.0325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5287 2.00000 2 -28.5287 2.00000 3 -26.3406 2.00000 4 -26.3406 2.00000 5 -25.6805 2.00000 6 -25.6805 2.00000 7 -25.5470 2.00000 8 -25.5470 2.00000 9 -25.2342 2.00000 10 -25.2342 2.00000 11 -25.0949 2.00000 12 -25.0949 2.00000 13 -24.6178 2.00000 14 -24.6178 2.00000 15 -24.4411 2.00000 16 -24.4411 2.00000 17 -24.3817 2.00000 18 -24.3817 2.00000 19 -24.3287 2.00000 20 -24.3287 2.00000 21 -24.1037 2.00000 22 -24.1037 2.00000 23 -23.3057 2.00000 24 -23.3057 2.00000 25 -23.1821 2.00000 26 -23.1821 2.00000 27 -22.1855 2.00000 28 -22.1855 2.00000 29 -21.8277 2.00000 30 -21.8277 2.00000 31 -21.5833 2.00000 32 -21.5833 2.00000 33 -21.2634 2.00000 34 -21.2634 2.00000 35 -20.3612 2.00000 36 -20.3612 2.00000 37 -20.2825 2.00000 38 -20.2825 2.00000 39 -20.0790 2.00000 40 -20.0790 2.00000 41 -14.7039 2.00000 42 -14.7039 2.00000 43 -14.1960 2.00000 44 -14.1960 2.00000 45 -13.6376 2.00000 46 -13.6376 2.00000 47 -13.4496 2.00000 48 -13.4496 2.00000 49 -12.9171 2.00000 50 -12.9171 2.00000 51 -12.8164 2.00000 52 -12.8164 2.00000 53 -12.6429 2.00000 54 -12.6429 2.00000 55 -11.9153 2.00000 56 -11.9153 2.00000 57 -11.6563 2.00000 58 -11.6563 2.00000 59 -11.4904 2.00000 60 -11.4904 2.00000 61 -11.2875 2.00000 62 -11.2875 2.00000 63 -10.9451 2.00000 64 -10.9451 2.00000 65 -10.7957 2.00000 66 -10.7957 2.00000 67 -10.7588 2.00000 68 -10.7588 2.00000 69 -10.5721 2.00000 70 -10.5721 2.00000 71 -10.3082 2.00000 72 -10.3082 2.00000 73 -10.0972 2.00000 74 -10.0972 2.00000 75 -10.0251 2.00000 76 -10.0251 2.00000 77 -9.8394 2.00000 78 -9.8394 2.00000 79 -9.7341 2.00000 80 -9.7341 2.00000 81 -9.6846 2.00000 82 -9.6846 2.00000 83 -9.5801 2.00000 84 -9.5801 2.00000 85 -9.0003 2.00000 86 -9.0003 2.00000 87 -8.7034 2.00000 88 -8.7034 2.00000 89 -8.5135 2.00000 90 -8.5135 2.00000 91 -8.4556 2.00000 92 -8.4556 2.00000 93 -8.3285 2.00000 94 -8.3285 2.00000 95 -8.1633 2.00000 96 -8.1633 2.00000 97 -8.1069 2.00000 98 -8.1069 2.00000 99 -8.0243 2.00000 100 -8.0243 2.00000 101 -7.9599 2.00000 102 -7.9599 2.00000 103 -7.8579 2.00000 104 -7.8579 2.00000 105 -7.7653 2.00000 106 -7.7653 2.00000 107 -7.7361 2.00000 108 -7.7361 2.00000 109 -7.5809 2.00000 110 -7.5809 2.00000 111 -7.4998 2.00000 112 -7.4998 2.00000 113 -7.4576 2.00000 114 -7.4576 2.00000 115 -7.1039 2.00000 116 -7.1039 2.00000 117 -6.8773 2.00000 118 -6.8773 2.00000 119 -6.7094 2.00000 120 -6.7094 2.00000 121 -6.6900 2.00000 122 -6.6900 2.00000 123 -6.4496 2.00000 124 -6.4496 2.00000 125 -6.3163 2.00000 126 -6.3163 2.00000 127 -6.2174 2.00000 128 -6.2174 2.00000 129 -6.1629 2.00000 130 -6.1629 2.00000 131 -6.0222 2.00000 132 -6.0222 2.00000 133 -5.3349 2.00000 134 -5.3349 2.00000 135 -5.2721 2.00000 136 -5.2721 2.00000 137 -5.0429 2.00000 138 -5.0429 2.00000 139 -4.8093 2.00000 140 -4.8093 2.00000 141 -4.4953 2.00000 142 -4.4953 2.00000 143 -4.3412 2.00000 144 -4.3412 2.00000 145 -4.2733 2.00000 146 -4.2733 2.00000 147 -3.9449 2.00000 148 -3.9449 2.00000 149 -3.7859 2.00000 150 -3.7859 2.00000 151 -3.7334 2.00000 152 -3.7334 2.00000 153 -3.4920 2.00000 154 -3.4920 2.00000 155 -2.4412 2.00000 156 -2.4412 2.00000 157 -2.2151 2.00000 158 -2.2151 2.00000 159 -1.9591 2.00000 160 -1.9591 2.00000 161 -1.0708 0.00000 162 -1.0708 0.00000 163 0.4104 0.00000 164 0.4104 0.00000 165 1.2373 0.00000 166 1.2373 0.00000 167 1.5821 0.00000 168 1.5821 0.00000 169 1.9265 0.00000 170 1.9265 0.00000 171 2.1757 0.00000 172 2.1757 0.00000 173 2.4956 0.00000 174 2.4956 0.00000 175 2.6584 0.00000 176 2.6584 0.00000 177 2.9049 0.00000 178 2.9049 0.00000 179 3.0026 0.00000 180 3.0026 0.00000 181 3.1061 0.00000 182 3.1061 0.00000 183 3.2328 0.00000 184 3.2328 0.00000 185 3.4489 0.00000 186 3.4489 0.00000 187 3.6035 0.00000 188 3.6035 0.00000 189 3.7251 0.00000 190 3.7251 0.00000 191 3.9232 0.00000 192 3.9232 0.00000 193 4.2864 0.00000 194 4.2864 0.00000 195 4.3962 0.00000 196 4.3962 0.00000 197 4.5055 0.00000 198 4.5055 0.00000 199 4.6179 0.00000 200 4.6179 0.00000 201 4.7930 0.00000 202 4.7930 0.00000 203 4.9357 0.00000 204 4.9357 0.00000 205 5.0104 0.00000 206 5.0104 0.00000 207 5.2121 0.00000 208 5.2121 0.00000 209 5.2434 0.00000 210 5.2434 0.00000 211 5.4583 0.00000 212 5.4583 0.00000 213 5.5269 0.00000 214 5.5269 0.00000 215 5.6213 0.00000 216 5.6213 0.00000 217 5.7262 0.00000 218 5.7262 0.00000 219 5.8584 0.00000 220 5.8584 0.00000 221 5.9297 0.00000 222 5.9297 0.00000 223 5.9948 0.00000 224 5.9948 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5266 2.00000 2 -28.5264 2.00000 3 -26.3413 2.00000 4 -26.3389 2.00000 5 -25.6732 2.00000 6 -25.6632 2.00000 7 -25.5707 2.00000 8 -25.5624 2.00000 9 -25.2307 2.00000 10 -25.2115 2.00000 11 -25.1179 2.00000 12 -25.1081 2.00000 13 -24.6839 2.00000 14 -24.6778 2.00000 15 -24.4408 2.00000 16 -24.4400 2.00000 17 -24.4360 2.00000 18 -24.4237 2.00000 19 -24.2112 2.00000 20 -24.2069 2.00000 21 -24.0925 2.00000 22 -24.0908 2.00000 23 -23.3138 2.00000 24 -23.2992 2.00000 25 -23.1831 2.00000 26 -23.1810 2.00000 27 -22.1841 2.00000 28 -22.1805 2.00000 29 -21.8669 2.00000 30 -21.8568 2.00000 31 -21.5701 2.00000 32 -21.5368 2.00000 33 -21.2825 2.00000 34 -21.2295 2.00000 35 -20.3765 2.00000 36 -20.3429 2.00000 37 -20.2986 2.00000 38 -20.2973 2.00000 39 -20.0972 2.00000 40 -20.0466 2.00000 41 -14.7750 2.00000 42 -14.7252 2.00000 43 -14.2043 2.00000 44 -14.1875 2.00000 45 -13.7604 2.00000 46 -13.7280 2.00000 47 -13.4195 2.00000 48 -13.3701 2.00000 49 -13.0971 2.00000 50 -13.0562 2.00000 51 -12.8194 2.00000 52 -12.7640 2.00000 53 -12.5541 2.00000 54 -12.5511 2.00000 55 -11.8648 2.00000 56 -11.7823 2.00000 57 -11.6885 2.00000 58 -11.6629 2.00000 59 -11.4591 2.00000 60 -11.3221 2.00000 61 -11.3051 2.00000 62 -11.1501 2.00000 63 -10.9905 2.00000 64 -10.9120 2.00000 65 -10.8296 2.00000 66 -10.8194 2.00000 67 -10.7742 2.00000 68 -10.6695 2.00000 69 -10.6055 2.00000 70 -10.4464 2.00000 71 -10.2537 2.00000 72 -10.2284 2.00000 73 -10.0909 2.00000 74 -10.0867 2.00000 75 -10.0411 2.00000 76 -9.9910 2.00000 77 -9.9809 2.00000 78 -9.9511 2.00000 79 -9.7135 2.00000 80 -9.6875 2.00000 81 -9.6869 2.00000 82 -9.6654 2.00000 83 -9.5518 2.00000 84 -9.5373 2.00000 85 -9.0800 2.00000 86 -9.0322 2.00000 87 -8.7560 2.00000 88 -8.7468 2.00000 89 -8.6228 2.00000 90 -8.5543 2.00000 91 -8.3924 2.00000 92 -8.3649 2.00000 93 -8.2970 2.00000 94 -8.2933 2.00000 95 -8.1818 2.00000 96 -8.1798 2.00000 97 -8.1121 2.00000 98 -8.1105 2.00000 99 -8.0726 2.00000 100 -8.0555 2.00000 101 -7.9915 2.00000 102 -7.9787 2.00000 103 -7.8911 2.00000 104 -7.8554 2.00000 105 -7.7841 2.00000 106 -7.7642 2.00000 107 -7.6750 2.00000 108 -7.6617 2.00000 109 -7.6035 2.00000 110 -7.5779 2.00000 111 -7.5622 2.00000 112 -7.4849 2.00000 113 -7.4643 2.00000 114 -7.4146 2.00000 115 -7.1901 2.00000 116 -7.0403 2.00000 117 -6.9896 2.00000 118 -6.7675 2.00000 119 -6.7426 2.00000 120 -6.7235 2.00000 121 -6.6885 2.00000 122 -6.6492 2.00000 123 -6.4708 2.00000 124 -6.3887 2.00000 125 -6.3599 2.00000 126 -6.2875 2.00000 127 -6.2758 2.00000 128 -6.2306 2.00000 129 -6.1887 2.00000 130 -6.1777 2.00000 131 -6.0852 2.00000 132 -6.0795 2.00000 133 -5.4339 2.00000 134 -5.3452 2.00000 135 -5.2994 2.00000 136 -5.2086 2.00000 137 -5.0350 2.00000 138 -4.9843 2.00000 139 -4.8554 2.00000 140 -4.8343 2.00000 141 -4.5425 2.00000 142 -4.4384 2.00000 143 -4.4046 2.00000 144 -4.3419 2.00000 145 -4.2651 2.00000 146 -4.2443 2.00000 147 -3.9557 2.00000 148 -3.9423 2.00000 149 -3.8360 2.00000 150 -3.7576 2.00000 151 -3.7284 2.00000 152 -3.7232 2.00000 153 -3.5022 2.00000 154 -3.4563 2.00000 155 -2.4607 2.00000 156 -2.4218 2.00000 157 -2.2471 2.00000 158 -2.1719 2.00000 159 -1.9679 2.00000 160 -1.9497 2.00000 161 -0.8711 0.00000 162 -0.7412 0.00000 163 0.2354 0.00000 164 0.3151 0.00000 165 0.9585 0.00000 166 1.0809 0.00000 167 1.5327 0.00000 168 1.6964 0.00000 169 2.0626 0.00000 170 2.1048 0.00000 171 2.1998 0.00000 172 2.3030 0.00000 173 2.4642 0.00000 174 2.5729 0.00000 175 2.6741 0.00000 176 2.6769 0.00000 177 2.8247 0.00000 178 2.9332 0.00000 179 3.0110 0.00000 180 3.1187 0.00000 181 3.1348 0.00000 182 3.1776 0.00000 183 3.2552 0.00000 184 3.2714 0.00000 185 3.3388 0.00000 186 3.4527 0.00000 187 3.5673 0.00000 188 3.6084 0.00000 189 3.7069 0.00000 190 3.7174 0.00000 191 3.9201 0.00000 192 3.9451 0.00000 193 4.1709 0.00000 194 4.1777 0.00000 195 4.3284 0.00000 196 4.4044 0.00000 197 4.5147 0.00000 198 4.5270 0.00000 199 4.6800 0.00000 200 4.6924 0.00000 201 4.8034 0.00000 202 4.8557 0.00000 203 4.8763 0.00000 204 4.9833 0.00000 205 4.9871 0.00000 206 5.0179 0.00000 207 5.0664 0.00000 208 5.1986 0.00000 209 5.2494 0.00000 210 5.3588 0.00000 211 5.4107 0.00000 212 5.4918 0.00000 213 5.6132 0.00000 214 5.6138 0.00000 215 5.6596 0.00000 216 5.6615 0.00000 217 5.7155 0.00000 218 5.7216 0.00000 219 5.7638 0.00000 220 5.8460 0.00000 221 5.8807 0.00000 222 5.8967 0.00000 223 5.9478 0.00000 224 6.0073 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.972 -0.004 0.011 -0.006 -0.008 0.024 -0.012 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.012 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.003 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.004 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.011 -0.043 0.019 -0.002 0.005 -0.004 0.007 0.018 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.019 -0.001 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288980 Edisp (eV): -5.32641 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79030.50287 79449.38347-85963.29567 -392.19914 382.09835 323.72389 Hartree 83816.21619 84152.44153-78198.66647 -202.34733 184.72579 188.12079 E(xc) -1470.75309 -1470.08399 -1473.72172 -0.94908 1.03793 0.88641 Local ************************159797.35007 558.48868 -527.22600 -484.48943 n-local -843.03411 -835.30428 -856.98491 -2.77948 0.77674 1.01568 augment 207.40317 208.54463 219.92517 2.30515 -2.56895 -1.67358 Kinetic 6072.85576 6075.56480 6265.55418 37.94495 -38.51098 -28.55495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75335 -6.53228 -5.88715 0.09561 -0.09984 -0.00974 ------------------------------------------------------------------------------------- Total 3.01726 0.84950 -2.98785 0.55937 0.23304 -0.98092 in kB 2.60451 0.73329 -2.57912 0.48285 0.20116 -0.84673 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.354E+01 0.716E+00 0.146E+03 -.287E+01 -.292E+00 -.148E+03 -.704E+00 -.423E+00 0.148E+01 0.605E-04 -.272E-03 -.196E-02 0.354E+01 0.716E+00 0.146E+03 -.287E+01 -.292E+00 -.148E+03 -.704E+00 -.423E+00 0.148E+01 0.605E-04 -.272E-03 -.196E-02 -.486E+00 0.112E+01 -.281E+03 0.268E+00 -.171E+01 0.280E+03 0.211E+00 0.614E+00 0.112E+01 -.510E-03 0.210E-03 -.721E-03 -.486E+00 0.112E+01 -.281E+03 0.268E+00 -.171E+01 0.280E+03 0.211E+00 0.614E+00 0.112E+01 -.510E-03 0.210E-03 -.721E-03 -.747E+01 -.589E+01 -.291E+03 0.630E+01 0.748E+01 0.285E+03 0.120E+01 -.158E+01 0.588E+01 0.211E-02 -.663E-03 0.456E-03 0.428E+01 0.253E+01 0.993E+03 -.551E+01 -.546E+01 -.999E+03 0.124E+01 0.296E+01 0.608E+01 -.453E-02 -.790E-03 -.882E-02 -.747E+01 -.589E+01 -.291E+03 0.630E+01 0.748E+01 0.285E+03 0.120E+01 -.158E+01 0.588E+01 0.211E-02 -.663E-03 0.456E-03 0.428E+01 0.253E+01 0.993E+03 -.551E+01 -.546E+01 -.999E+03 0.124E+01 0.296E+01 0.608E+01 -.453E-02 -.790E-03 -.882E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.219E+02 0.985E+01 -.324E-02 0.614E-03 0.130E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 -.702E-03 0.193E-02 -.822E-02 -.188E+03 0.110E+03 -.181E+03 0.224E+03 -.132E+03 0.171E+03 -.358E+02 0.219E+02 0.985E+01 -.324E-02 0.614E-03 0.130E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.169E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 -.702E-03 0.193E-02 -.822E-02 -.126E+02 -.874E+02 -.865E+03 0.143E+02 0.980E+02 0.896E+03 -.169E+01 -.106E+02 -.306E+02 -.768E-03 -.184E-02 -.406E-03 -.159E+02 0.234E+03 0.125E+04 0.191E+02 -.276E+03 -.129E+04 -.319E+01 0.422E+02 0.329E+02 0.709E-02 -.476E-02 -.476E-02 -.126E+02 -.874E+02 -.865E+03 0.143E+02 0.980E+02 0.896E+03 -.169E+01 -.106E+02 -.306E+02 -.768E-03 -.184E-02 -.406E-03 -.159E+02 0.234E+03 0.125E+04 0.191E+02 -.276E+03 -.129E+04 -.319E+01 0.422E+02 0.329E+02 0.709E-02 -.476E-02 -.476E-02 0.362E+01 -.205E+03 0.290E+02 -.500E+01 0.247E+03 -.593E+02 0.135E+01 -.412E+02 0.303E+02 0.169E-02 0.176E-02 0.209E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.498E+01 0.132E+02 -.295E+02 0.334E-02 -.223E-02 -.396E-02 0.362E+01 -.205E+03 0.290E+02 -.500E+01 0.247E+03 -.593E+02 0.135E+01 -.412E+02 0.303E+02 0.169E-02 0.176E-02 0.209E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.498E+01 0.132E+02 -.295E+02 0.334E-02 -.223E-02 -.396E-02 0.176E+03 0.142E+03 -.230E+03 -.210E+03 -.169E+03 0.221E+03 0.344E+02 0.264E+02 0.855E+01 -.162E-02 0.143E-02 -.145E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.727E+01 0.668E-02 0.109E-02 -.419E-02 0.176E+03 0.142E+03 -.230E+03 -.210E+03 -.169E+03 0.221E+03 0.344E+02 0.264E+02 0.855E+01 -.162E-02 0.143E-02 -.145E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.727E+01 0.668E-02 0.109E-02 -.419E-02 -.874E+01 -.164E+02 0.199E+03 -.501E+01 0.105E+02 -.234E+03 0.138E+02 0.593E+01 0.355E+02 0.368E-02 0.347E-03 -.211E-02 0.181E+02 0.296E+02 0.598E+03 -.919E+01 -.409E+02 -.571E+03 -.902E+01 0.113E+02 -.267E+02 0.472E-02 -.442E-02 -.545E-02 -.874E+01 -.164E+02 0.199E+03 -.501E+01 0.105E+02 -.234E+03 0.138E+02 0.593E+01 0.355E+02 0.368E-02 0.347E-03 -.211E-02 0.181E+02 0.296E+02 0.598E+03 -.919E+01 -.409E+02 -.571E+03 -.902E+01 0.113E+02 -.267E+02 0.472E-02 -.442E-02 -.545E-02 -.346E+02 0.398E+02 0.940E+02 0.702E+02 -.506E+02 -.741E+02 -.356E+02 0.107E+02 -.199E+02 0.384E-02 -.593E-02 -.607E-03 0.458E+02 -.553E+02 0.739E+03 -.690E+02 0.632E+02 -.729E+03 0.233E+02 -.790E+01 -.108E+02 0.397E-02 0.233E-02 -.946E-02 -.346E+02 0.398E+02 0.940E+02 0.702E+02 -.506E+02 -.741E+02 -.356E+02 0.107E+02 -.199E+02 0.384E-02 -.593E-02 -.607E-03 0.458E+02 -.553E+02 0.739E+03 -.690E+02 0.632E+02 -.729E+03 0.233E+02 -.790E+01 -.108E+02 0.397E-02 0.233E-02 -.946E-02 0.540E+02 -.284E+02 0.174E+03 -.749E+02 0.384E+02 -.143E+03 0.210E+02 -.997E+01 -.306E+02 0.441E-02 0.549E-02 -.298E-02 -.571E+02 -.995E+01 0.517E+03 0.431E+02 -.323E+01 -.490E+03 0.140E+02 0.132E+02 -.264E+02 0.264E-02 0.128E-02 -.424E-02 0.540E+02 -.284E+02 0.174E+03 -.749E+02 0.384E+02 -.143E+03 0.210E+02 -.997E+01 -.306E+02 0.441E-02 0.549E-02 -.298E-02 -.571E+02 -.995E+01 0.517E+03 0.431E+02 -.323E+01 -.490E+03 0.140E+02 0.132E+02 -.264E+02 0.264E-02 0.128E-02 -.424E-02 0.148E+01 -.739E+01 -.760E+03 -.192E+02 0.905E+01 0.788E+03 0.178E+02 -.164E+01 -.280E+02 -.434E-02 -.573E-03 -.183E-03 0.346E+02 0.639E+01 -.109E+04 -.556E+02 0.969E+01 0.112E+04 0.210E+02 -.161E+02 -.281E+02 -.526E-02 -.537E-02 -.370E-02 0.148E+01 -.739E+01 -.760E+03 -.192E+02 0.905E+01 0.788E+03 0.178E+02 -.164E+01 -.280E+02 -.434E-02 -.573E-03 -.183E-03 0.346E+02 0.639E+01 -.109E+04 -.556E+02 0.969E+01 0.112E+04 0.210E+02 -.161E+02 -.281E+02 -.526E-02 -.537E-02 -.370E-02 0.274E+01 0.319E+00 -.782E+03 0.141E+02 0.243E+01 0.809E+03 -.169E+02 -.276E+01 -.266E+02 -.437E-02 0.141E-02 -.523E-02 -.339E+02 0.977E+01 -.108E+04 0.556E+02 0.798E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.594E-02 0.423E-03 -.328E-02 0.274E+01 0.319E+00 -.782E+03 0.141E+02 0.243E+01 0.809E+03 -.169E+02 -.276E+01 -.266E+02 -.437E-02 0.141E-02 -.523E-02 -.339E+02 0.977E+01 -.108E+04 0.556E+02 0.798E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.594E-02 0.423E-03 -.328E-02 -.341E+02 -.275E+02 -.110E+04 0.619E+02 0.292E+02 0.107E+04 -.278E+02 -.179E+01 0.316E+02 -.123E-01 0.954E-02 -.582E-02 0.544E+01 -.765E+01 -.395E+03 -.415E+01 0.230E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.474E-02 0.191E-02 -.173E-02 -.341E+02 -.275E+02 -.110E+04 0.619E+02 0.292E+02 0.107E+04 -.278E+02 -.179E+01 0.316E+02 -.123E-01 0.954E-02 -.582E-02 0.544E+01 -.765E+01 -.395E+03 -.415E+01 0.230E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.474E-02 0.191E-02 -.173E-02 0.112E+02 -.531E+02 -.240E+02 -.131E+02 0.595E+02 0.290E+02 0.194E+01 -.636E+01 -.504E+01 0.101E-03 -.410E-04 -.233E-03 0.207E+01 0.121E+02 0.173E+03 -.348E+00 -.149E+02 -.178E+03 -.172E+01 0.284E+01 0.444E+01 0.211E-03 -.369E-03 -.170E-02 0.112E+02 -.531E+02 -.240E+02 -.131E+02 0.595E+02 0.290E+02 0.194E+01 -.636E+01 -.504E+01 0.101E-03 -.410E-04 -.233E-03 0.207E+01 0.121E+02 0.173E+03 -.348E+00 -.149E+02 -.178E+03 -.172E+01 0.284E+01 0.444E+01 0.211E-03 -.369E-03 -.170E-02 -.489E+02 0.305E+02 -.588E+01 0.550E+02 -.348E+02 0.933E+01 -.608E+01 0.440E+01 -.343E+01 -.252E-03 0.162E-03 -.504E-03 0.411E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.536E+01 -.504E+01 0.232E+01 -.210E-03 0.666E-04 -.147E-02 -.489E+02 0.305E+02 -.588E+01 0.550E+02 -.348E+02 0.933E+01 -.608E+01 0.440E+01 -.343E+01 -.252E-03 0.162E-03 -.504E-03 0.411E+02 -.237E+02 0.137E+03 -.465E+02 0.287E+02 -.139E+03 0.536E+01 -.504E+01 0.232E+01 -.210E-03 0.666E-04 -.147E-02 0.565E+02 0.499E+02 0.592E+02 -.625E+02 -.548E+02 -.622E+02 0.598E+01 0.492E+01 0.307E+01 -.964E-04 -.566E-03 -.706E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.382E+00 -.308E-03 -.165E-03 -.137E-02 0.565E+02 0.499E+02 0.592E+02 -.625E+02 -.548E+02 -.622E+02 0.598E+01 0.492E+01 0.307E+01 -.964E-04 -.566E-03 -.706E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.381E+01 -.382E+00 -.308E-03 -.165E-03 -.137E-02 0.259E+02 -.596E+02 0.218E+02 -.288E+02 0.671E+02 -.224E+02 0.289E+01 -.746E+01 0.523E+00 -.685E-04 0.416E-03 -.353E-03 -.940E+01 0.233E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.651E+00 0.557E+01 0.469E+01 0.336E-04 0.587E-03 -.111E-02 0.259E+02 -.596E+02 0.218E+02 -.288E+02 0.671E+02 -.224E+02 0.289E+01 -.746E+01 0.523E+00 -.685E-04 0.416E-03 -.353E-03 -.940E+01 0.233E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.651E+00 0.557E+01 0.469E+01 0.336E-04 0.587E-03 -.111E-02 -.688E+02 -.175E+02 0.724E+02 0.761E+02 0.187E+02 -.753E+02 -.733E+01 -.116E+01 0.292E+01 -.219E-03 0.280E-03 -.683E-03 0.266E+00 -.248E+01 0.160E+03 -.350E+01 0.301E+01 -.165E+03 0.328E+01 -.523E+00 0.460E+01 0.288E-05 0.785E-04 -.128E-02 -.688E+02 -.175E+02 0.724E+02 0.761E+02 0.187E+02 -.753E+02 -.733E+01 -.116E+01 0.292E+01 -.219E-03 0.280E-03 -.683E-03 0.266E+00 -.248E+01 0.160E+03 -.350E+01 0.301E+01 -.165E+03 0.328E+01 -.523E+00 0.460E+01 0.288E-05 0.785E-04 -.128E-02 0.295E+02 0.269E+02 0.822E+02 -.317E+02 -.308E+02 -.860E+02 0.215E+01 0.386E+01 0.382E+01 -.138E-03 0.321E-04 -.121E-02 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.687E+01 -.393E+01 0.162E+01 0.369E-03 0.226E-03 -.113E-02 0.295E+02 0.269E+02 0.822E+02 -.317E+02 -.308E+02 -.860E+02 0.215E+01 0.386E+01 0.382E+01 -.138E-03 0.321E-04 -.121E-02 -.603E+02 -.339E+02 0.114E+03 0.672E+02 0.379E+02 -.116E+03 -.687E+01 -.393E+01 0.162E+01 0.369E-03 0.226E-03 -.113E-02 0.263E+01 -.208E+02 -.409E+02 -.377E+01 0.251E+02 0.352E+02 0.117E+01 -.424E+01 0.566E+01 -.288E-03 0.285E-03 -.244E-03 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.292E+00 0.715E+01 0.259E+01 0.136E-04 -.440E-03 -.424E-03 0.263E+01 -.208E+02 -.409E+02 -.377E+01 0.251E+02 0.352E+02 0.117E+01 -.424E+01 0.566E+01 -.288E-03 0.285E-03 -.244E-03 0.161E+02 0.622E+02 -.147E+03 -.164E+02 -.694E+02 0.145E+03 0.292E+00 0.715E+01 0.259E+01 0.136E-04 -.440E-03 -.424E-03 -.494E+02 0.134E+02 -.105E+03 0.556E+02 -.174E+02 0.104E+03 -.620E+01 0.395E+01 0.136E+01 0.191E-03 -.139E-03 -.258E-03 -.510E+02 -.205E+02 -.150E+03 0.574E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.472E-03 -.181E-03 -.637E-03 -.494E+02 0.134E+02 -.105E+03 0.556E+02 -.174E+02 0.104E+03 -.620E+01 0.395E+01 0.136E+01 0.191E-03 -.139E-03 -.258E-03 -.510E+02 -.205E+02 -.150E+03 0.574E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.472E-03 -.181E-03 -.637E-03 0.478E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.404E+01 0.148E+01 0.537E-03 0.353E-03 -.125E-03 0.515E+02 -.174E+02 -.147E+03 -.580E+02 0.198E+02 0.144E+03 0.646E+01 -.233E+01 0.319E+01 0.274E-03 -.162E-03 -.147E-03 0.478E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.602E+01 0.404E+01 0.148E+01 0.537E-03 0.353E-03 -.125E-03 0.515E+02 -.174E+02 -.147E+03 -.580E+02 0.198E+02 0.144E+03 0.646E+01 -.233E+01 0.319E+01 0.274E-03 -.162E-03 -.147E-03 -.299E+01 -.139E+02 -.471E+02 0.409E+01 0.178E+02 0.418E+02 -.113E+01 -.381E+01 0.528E+01 -.197E-03 -.542E-03 0.470E-03 -.134E+02 0.663E+02 -.153E+03 0.135E+02 -.739E+02 0.151E+03 -.107E+00 0.753E+01 0.210E+01 -.329E-03 0.393E-03 -.290E-03 -.299E+01 -.139E+02 -.471E+02 0.409E+01 0.178E+02 0.418E+02 -.113E+01 -.381E+01 0.528E+01 -.197E-03 -.542E-03 0.470E-03 -.134E+02 0.663E+02 -.153E+03 0.135E+02 -.739E+02 0.151E+03 -.107E+00 0.753E+01 0.210E+01 -.329E-03 0.393E-03 -.290E-03 0.553E+02 -.598E+02 -.206E+03 -.609E+02 0.658E+02 0.208E+03 0.565E+01 -.602E+01 -.170E+01 0.975E-04 -.333E-03 -.703E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.748E+00 0.666E+01 0.159E+01 0.406E+01 -.711E-04 0.188E-03 0.127E-03 0.553E+02 -.598E+02 -.206E+03 -.609E+02 0.658E+02 0.208E+03 0.565E+01 -.602E+01 -.170E+01 0.975E-04 -.333E-03 -.703E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.748E+00 0.666E+01 0.159E+01 0.406E+01 -.711E-04 0.188E-03 0.127E-03 -.189E+01 0.528E+02 -.247E+03 0.205E+01 -.585E+02 0.253E+03 -.185E+00 0.569E+01 -.623E+01 -.321E-03 0.125E-03 -.181E-03 -.333E+02 0.221E+02 -.604E+01 0.396E+02 -.248E+02 0.215E+01 -.633E+01 0.269E+01 0.386E+01 -.104E-03 0.487E-04 -.767E-04 -.189E+01 0.528E+02 -.247E+03 0.205E+01 -.585E+02 0.253E+03 -.185E+00 0.569E+01 -.623E+01 -.321E-03 0.125E-03 -.181E-03 -.333E+02 0.221E+02 -.604E+01 0.396E+02 -.248E+02 0.215E+01 -.633E+01 0.269E+01 0.386E+01 -.104E-03 0.487E-04 -.767E-04 ----------------------------------------------------------------------------------------------- 0.277E+01 0.338E+02 0.151E+03 -.568E-13 -.313E-12 0.946E-12 -.275E+01 -.338E+02 -.150E+03 -.883E-02 0.644E-02 -.179E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18276 -0.14149 15.13792 -0.024386 0.015893 0.028179 3.42247 4.80880 15.13792 -0.024386 0.015893 0.028179 6.92224 9.13710 21.22078 -0.011886 0.018376 0.000305 3.31701 4.18680 21.22078 -0.011886 0.018376 0.000305 3.22910 8.19377 19.01101 0.038979 0.000947 -0.040924 3.86208 1.50732 12.63690 0.001232 0.026624 0.034801 6.83433 3.24347 19.01101 0.038979 0.000947 -0.040924 0.25685 6.45762 12.63690 0.001232 0.026624 0.034801 0.86579 2.45069 18.79060 -0.012606 -0.011601 0.008794 6.36784 7.39100 12.31018 0.024330 -0.011759 -0.008719 4.47102 7.40098 18.79060 -0.012606 -0.011601 0.008794 2.76260 2.44070 12.31018 0.024330 -0.011759 -0.008719 3.30749 8.72886 20.48657 -0.025627 0.017814 0.024539 3.95242 0.34710 11.78594 0.011183 -0.005016 -0.009921 6.91273 3.77857 20.48657 -0.025627 0.017814 0.024539 0.34719 5.29740 11.78594 0.011183 -0.005016 -0.009921 3.11589 9.35109 18.15217 -0.020403 -0.006137 0.003769 3.61186 0.99291 14.10798 0.014650 0.012448 -0.006847 6.72113 4.40079 18.15217 -0.020403 -0.006137 0.003769 0.00662 5.94321 14.10798 0.014650 0.012448 -0.006847 2.06012 7.28512 18.93732 0.016824 0.026643 -0.008191 5.16286 2.27895 12.71509 -0.042175 -0.028538 -0.002408 5.66535 2.33482 18.93732 0.016824 0.026643 -0.008191 1.55762 7.22925 12.71509 -0.042175 -0.028538 -0.002408 1.14816 0.62097 16.57513 0.013760 -0.017293 -0.014066 5.46123 8.77518 14.21310 -0.032354 0.014523 -0.063160 4.75339 5.57126 16.57513 0.013760 -0.017293 -0.014066 1.85599 3.82488 14.21310 -0.032354 0.014523 -0.063160 1.87986 5.12482 16.64527 0.010455 -0.061244 0.001552 4.92410 4.61259 13.87444 -0.000843 0.018111 0.012726 5.48509 0.17453 16.64527 0.010455 -0.061244 0.001552 1.31886 9.56289 13.87444 -0.000843 0.018111 0.012726 0.55394 7.72488 15.88436 0.015132 -0.012345 -0.029755 6.72831 1.88264 14.66380 -0.027156 -0.028942 0.011958 4.15918 2.77459 15.88436 0.015132 -0.012345 -0.029755 3.12307 6.83293 14.66380 -0.027156 -0.028942 0.011958 1.24489 0.58040 20.65576 0.062396 0.002944 -0.028961 1.22262 7.87470 21.99069 -0.001020 0.016353 0.010816 4.85012 5.53070 20.65576 0.062396 0.002944 -0.028961 4.82785 2.92440 21.99069 -0.001020 0.016353 0.010816 1.74516 5.50514 20.74805 0.000794 -0.020101 0.056238 1.81581 2.92027 21.97930 -0.006433 0.043824 0.001323 5.35040 0.55484 20.74805 0.000794 -0.020101 0.056238 5.42105 7.87057 21.97930 -0.006433 0.043824 0.001323 3.38776 5.14199 23.14366 0.010010 -0.040769 0.006086 3.28689 3.39197 19.38616 0.005590 -0.006869 0.004786 6.99299 0.19170 23.14366 0.010010 -0.040769 0.006086 6.89212 8.34226 19.38616 0.005590 -0.006869 0.004786 0.93468 1.35302 17.18003 -0.000585 0.008083 0.006942 5.79322 8.23914 13.37648 0.008687 0.004936 0.033274 4.53991 6.30331 17.18003 -0.000585 0.008083 0.006942 2.18799 3.28885 13.37648 0.008687 0.004936 0.033274 1.86397 0.11109 17.00198 0.004494 0.003585 -0.002087 4.77730 9.42647 13.90613 0.037237 -0.022224 0.026078 5.46921 5.06138 17.00198 0.004494 0.003585 -0.002087 1.17206 4.47617 13.90613 0.037237 -0.022224 0.026078 1.16694 4.56426 16.28329 0.011104 0.013068 -0.002083 5.78035 5.12994 13.92033 0.002162 0.006280 -0.005930 4.77217 9.51456 16.28329 0.011104 0.013068 -0.002083 2.17512 0.17964 13.92033 0.002162 0.006280 -0.005930 1.50892 6.03471 16.57028 -0.024187 0.047119 -0.004590 5.02762 3.84312 13.24247 0.013498 -0.013841 -0.023984 5.11416 1.08442 16.57028 -0.024187 0.047119 -0.004590 1.42238 8.79342 13.24247 0.013498 -0.013841 -0.023984 1.46010 7.86344 15.51976 -0.001487 0.002886 0.016463 6.12666 1.99136 13.81768 0.022813 0.003751 0.007531 5.06534 2.91315 15.51976 -0.001487 0.002886 0.016463 2.52143 6.94165 13.81768 0.022813 0.003751 0.007531 0.20032 7.03685 15.18433 0.002965 -0.005937 0.018413 0.35068 2.36142 14.45604 0.016205 0.011294 -0.008154 3.80555 2.08655 15.18433 0.002965 -0.005937 0.018413 3.95591 7.31172 14.45604 0.016205 0.011294 -0.008154 1.08918 1.17315 19.85611 0.012089 -0.010417 0.025339 1.19275 6.94421 21.64076 -0.013423 -0.025635 -0.006236 4.69442 6.12344 19.85611 0.012089 -0.010417 0.025339 4.79799 1.99392 21.64076 -0.013423 -0.025635 -0.006236 2.06947 0.05399 20.46115 -0.051830 0.031822 0.006292 2.06699 8.19799 21.56677 -0.005265 -0.001977 -0.007716 5.67471 5.00429 20.46115 -0.051830 0.031822 0.006292 5.67222 3.24769 21.56677 -0.005265 -0.001977 -0.007716 0.93569 4.95927 20.53751 -0.017119 0.002746 -0.019754 0.96911 3.21783 21.54888 0.009908 -0.006445 0.009459 4.54092 0.00898 20.53751 -0.017119 0.002746 -0.019754 4.57434 8.16812 21.54888 0.009908 -0.006445 0.009459 1.91041 6.09714 19.93448 -0.008539 0.015577 -0.031315 1.82554 1.97082 21.70031 -0.001155 -0.054507 -0.009485 5.51564 1.14684 19.93448 -0.008539 0.015577 -0.031315 5.43078 6.92111 21.70031 -0.001155 -0.054507 -0.009485 2.72518 5.82067 23.36093 -0.005313 0.000950 -0.011737 2.46670 3.18595 18.87970 0.000888 -0.003282 -0.003306 6.33042 0.87037 23.36093 -0.005313 0.000950 -0.011737 6.07193 8.13624 18.87970 0.000888 -0.003282 -0.003306 -0.21961 -0.45120 23.87410 -0.021003 0.030185 -0.003204 0.46974 8.00044 18.89878 -0.012590 -0.001903 -0.003126 3.38562 4.49910 23.87410 -0.021003 0.030185 -0.003204 4.07497 3.05014 18.89878 -0.012590 -0.001903 -0.003126 ----------------------------------------------------------------------------------- total drift: 0.004319 -0.004123 -0.002504 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7969206958 eV energy without entropy= -504.7969206958 energy(sigma->0) = -504.79692070 d Force = 0.7677465E-03[ 0.299E-04, 0.151E-02] d Energy = 0.7840631E-03-0.163E-04 d Force =-0.2524566E+02[-0.252E+02,-0.253E+02] d Ewald =-0.2524565E+02-0.297E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4967993E-03 (-0.5635503E-01) number of electron 319.9999999 magnetization augmentation part 24.2885334 magnetization free energy = -0.499470005687E+03 energy without entropy= -0.499470005687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1116123E-02 (-0.1207308E-02) number of electron 319.9999999 magnetization augmentation part 24.2886919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.499471121811E+03 energy without entropy= -0.499471121811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6235628E-04 (-0.2669363E-04) number of electron 319.9999999 magnetization augmentation part 24.2888559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 0.9699 1.8676 free energy = -0.499471059455E+03 energy without entropy= -0.499471059455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2184748E-05 (-0.2205888E-04) number of electron 319.9999999 magnetization augmentation part 24.2888243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.0707 1.0227 1.0227 free energy = -0.499471057270E+03 energy without entropy= -0.499471057270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2172455E-06 (-0.5554608E-05) number of electron 319.9999999 magnetization augmentation part 24.2888243 magnetization free energy = -0.499471057053E+03 energy without entropy= -0.499471057053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6358 2 -41.6358 3 -44.6198 4 -44.6198 5-100.0882 6 -96.0517 7-100.0882 8 -96.0517 9 -79.8525 10 -75.7143 11 -79.8525 12 -75.7143 13 -80.1877 14 -75.3258 15 -80.1877 16 -75.3258 17 -79.4195 18 -76.1830 19 -79.4195 20 -76.1830 21 -79.7790 22 -75.9586 23 -79.7790 24 -75.9586 25 -78.5448 26 -77.1030 27 -78.5448 28 -77.1030 29 -78.4639 30 -76.6480 31 -78.4639 32 -76.6480 33 -77.5620 34 -77.2990 35 -77.5620 36 -77.2990 37 -80.7609 38 -80.7457 39 -80.7609 40 -80.7457 41 -80.7160 42 -80.5781 43 -80.7160 44 -80.5781 45 -81.6443 46 -79.8996 47 -81.6443 48 -79.8996 49 -42.4849 50 -39.3710 51 -42.4849 52 -39.3710 53 -42.3175 54 -40.5433 55 -42.3175 56 -40.5433 57 -42.3131 58 -39.8497 59 -42.3131 60 -39.8497 61 -41.9732 62 -39.7736 63 -41.9732 64 -39.7736 65 -41.3838 66 -39.6876 67 -41.3838 68 -39.6876 69 -40.0325 70 -41.0311 71 -40.0325 72 -41.0311 73 -43.7540 74 -44.1830 75 -43.7540 76 -44.1830 77 -44.1303 78 -44.1379 79 -44.1303 80 -44.1379 81 -44.0616 82 -44.0766 83 -44.0616 84 -44.0766 85 -43.4734 86 -44.0747 87 -43.4734 88 -44.0747 89 -45.4864 90 -43.2958 91 -45.4864 92 -43.2958 93 -45.4712 94 -43.2429 95 -45.4712 96 -43.2429 E-fermi : -1.7158 XC(G=0): -4.2269 alpha+bet : -3.1374 Fermi energy: -1.7158249689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5397 2.00000 2 -28.5217 2.00000 3 -26.3437 2.00000 4 -26.3339 2.00000 5 -25.7302 2.00000 6 -25.6348 2.00000 7 -25.5274 2.00000 8 -25.4485 2.00000 9 -25.4335 2.00000 10 -25.2004 2.00000 11 -25.0806 2.00000 12 -25.0327 2.00000 13 -24.6250 2.00000 14 -24.6176 2.00000 15 -24.4526 2.00000 16 -24.4305 2.00000 17 -24.4002 2.00000 18 -24.3784 2.00000 19 -24.3362 2.00000 20 -24.3232 2.00000 21 -24.1515 2.00000 22 -24.0515 2.00000 23 -23.3189 2.00000 24 -23.2925 2.00000 25 -23.1841 2.00000 26 -23.1801 2.00000 27 -22.1872 2.00000 28 -22.1869 2.00000 29 -21.8316 2.00000 30 -21.8246 2.00000 31 -21.6357 2.00000 32 -21.5534 2.00000 33 -21.3132 2.00000 34 -21.2029 2.00000 35 -20.3962 2.00000 36 -20.3364 2.00000 37 -20.2994 2.00000 38 -20.2694 2.00000 39 -20.1183 2.00000 40 -20.0407 2.00000 41 -14.8460 2.00000 42 -14.4545 2.00000 43 -14.2067 2.00000 44 -14.1822 2.00000 45 -13.8708 2.00000 46 -13.7435 2.00000 47 -13.4808 2.00000 48 -13.1492 2.00000 49 -12.9637 2.00000 50 -12.8426 2.00000 51 -12.8365 2.00000 52 -12.8272 2.00000 53 -12.6116 2.00000 54 -12.5829 2.00000 55 -12.0578 2.00000 56 -11.8585 2.00000 57 -11.7894 2.00000 58 -11.6433 2.00000 59 -11.5909 2.00000 60 -11.3287 2.00000 61 -11.2999 2.00000 62 -11.2302 2.00000 63 -11.0546 2.00000 64 -10.8976 2.00000 65 -10.8315 2.00000 66 -10.7194 2.00000 67 -10.7181 2.00000 68 -10.7095 2.00000 69 -10.5913 2.00000 70 -10.4847 2.00000 71 -10.4057 2.00000 72 -10.2554 2.00000 73 -10.1801 2.00000 74 -10.0564 2.00000 75 -10.0356 2.00000 76 -10.0235 2.00000 77 -9.9828 2.00000 78 -9.7596 2.00000 79 -9.7585 2.00000 80 -9.7497 2.00000 81 -9.7342 2.00000 82 -9.6175 2.00000 83 -9.6073 2.00000 84 -9.4932 2.00000 85 -9.1789 2.00000 86 -8.8835 2.00000 87 -8.7380 2.00000 88 -8.6851 2.00000 89 -8.5199 2.00000 90 -8.4819 2.00000 91 -8.4805 2.00000 92 -8.3623 2.00000 93 -8.3600 2.00000 94 -8.3208 2.00000 95 -8.2179 2.00000 96 -8.1832 2.00000 97 -8.0998 2.00000 98 -8.0997 2.00000 99 -7.9827 2.00000 100 -7.9739 2.00000 101 -7.9148 2.00000 102 -7.9111 2.00000 103 -7.9054 2.00000 104 -7.8503 2.00000 105 -7.8292 2.00000 106 -7.8262 2.00000 107 -7.7583 2.00000 108 -7.7456 2.00000 109 -7.7291 2.00000 110 -7.5363 2.00000 111 -7.5248 2.00000 112 -7.4881 2.00000 113 -7.4693 2.00000 114 -7.3273 2.00000 115 -7.1600 2.00000 116 -6.9538 2.00000 117 -6.8028 2.00000 118 -6.7853 2.00000 119 -6.7839 2.00000 120 -6.7353 2.00000 121 -6.7113 2.00000 122 -6.6778 2.00000 123 -6.5042 2.00000 124 -6.5032 2.00000 125 -6.3438 2.00000 126 -6.3295 2.00000 127 -6.2422 2.00000 128 -6.2372 2.00000 129 -6.1889 2.00000 130 -6.0645 2.00000 131 -6.0474 2.00000 132 -5.9900 2.00000 133 -5.3847 2.00000 134 -5.3401 2.00000 135 -5.3315 2.00000 136 -5.2227 2.00000 137 -5.0634 2.00000 138 -5.0042 2.00000 139 -4.8686 2.00000 140 -4.7691 2.00000 141 -4.5221 2.00000 142 -4.4961 2.00000 143 -4.4441 2.00000 144 -4.2947 2.00000 145 -4.2791 2.00000 146 -4.1710 2.00000 147 -3.9455 2.00000 148 -3.9197 2.00000 149 -3.8190 2.00000 150 -3.8175 2.00000 151 -3.7153 2.00000 152 -3.6953 2.00000 153 -3.5633 2.00000 154 -3.4359 2.00000 155 -2.4813 2.00000 156 -2.4218 2.00000 157 -2.2695 2.00000 158 -2.1658 2.00000 159 -1.9688 2.00000 160 -1.9429 2.00000 161 -1.4949 0.00000 162 -0.2667 0.00000 163 0.0070 0.00000 164 0.3795 0.00000 165 1.0242 0.00000 166 1.2584 0.00000 167 1.5393 0.00000 168 1.8455 0.00000 169 1.9665 0.00000 170 1.9943 0.00000 171 1.9952 0.00000 172 2.2662 0.00000 173 2.4605 0.00000 174 2.4986 0.00000 175 2.6840 0.00000 176 2.7719 0.00000 177 2.8829 0.00000 178 2.9402 0.00000 179 2.9951 0.00000 180 3.0071 0.00000 181 3.0277 0.00000 182 3.1760 0.00000 183 3.2174 0.00000 184 3.3039 0.00000 185 3.4122 0.00000 186 3.4674 0.00000 187 3.5453 0.00000 188 3.7431 0.00000 189 3.7640 0.00000 190 3.8085 0.00000 191 3.8108 0.00000 192 3.9436 0.00000 193 4.1142 0.00000 194 4.1278 0.00000 195 4.1465 0.00000 196 4.2120 0.00000 197 4.2709 0.00000 198 4.4675 0.00000 199 4.5220 0.00000 200 4.5957 0.00000 201 4.7271 0.00000 202 4.9913 0.00000 203 5.0106 0.00000 204 5.0594 0.00000 205 5.1594 0.00000 206 5.2356 0.00000 207 5.2799 0.00000 208 5.2965 0.00000 209 5.3328 0.00000 210 5.3612 0.00000 211 5.4689 0.00000 212 5.5115 0.00000 213 5.5527 0.00000 214 5.5807 0.00000 215 5.6492 0.00000 216 5.6603 0.00000 217 5.7533 0.00000 218 5.7921 0.00000 219 5.8079 0.00000 220 5.8512 0.00000 221 5.8844 0.00000 222 5.9647 0.00000 223 5.9842 0.00000 224 6.0692 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5331 2.00000 2 -28.5240 2.00000 3 -26.3408 2.00000 4 -26.3359 2.00000 5 -25.7115 2.00000 6 -25.6657 2.00000 7 -25.5050 2.00000 8 -25.4671 2.00000 9 -25.3860 2.00000 10 -25.2702 2.00000 11 -25.0732 2.00000 12 -25.0503 2.00000 13 -24.6805 2.00000 14 -24.6681 2.00000 15 -24.4466 2.00000 16 -24.4438 2.00000 17 -24.4352 2.00000 18 -24.4295 2.00000 19 -24.2238 2.00000 20 -24.1936 2.00000 21 -24.1304 2.00000 22 -24.0556 2.00000 23 -23.3141 2.00000 24 -23.3008 2.00000 25 -23.1825 2.00000 26 -23.1806 2.00000 27 -22.1841 2.00000 28 -22.1836 2.00000 29 -21.8617 2.00000 30 -21.8614 2.00000 31 -21.5893 2.00000 32 -21.5480 2.00000 33 -21.2770 2.00000 34 -21.2249 2.00000 35 -20.3768 2.00000 36 -20.3425 2.00000 37 -20.3058 2.00000 38 -20.2949 2.00000 39 -20.0928 2.00000 40 -20.0543 2.00000 41 -14.8184 2.00000 42 -14.6432 2.00000 43 -14.2008 2.00000 44 -14.1880 2.00000 45 -13.8744 2.00000 46 -13.7961 2.00000 47 -13.3406 2.00000 48 -13.2718 2.00000 49 -13.0938 2.00000 50 -13.0425 2.00000 51 -12.7900 2.00000 52 -12.7658 2.00000 53 -12.5747 2.00000 54 -12.5144 2.00000 55 -11.9773 2.00000 56 -11.9331 2.00000 57 -11.6056 2.00000 58 -11.5270 2.00000 59 -11.5008 2.00000 60 -11.2829 2.00000 61 -11.2557 2.00000 62 -11.2463 2.00000 63 -10.9990 2.00000 64 -10.9024 2.00000 65 -10.8331 2.00000 66 -10.7908 2.00000 67 -10.7540 2.00000 68 -10.6484 2.00000 69 -10.5719 2.00000 70 -10.4907 2.00000 71 -10.2971 2.00000 72 -10.2333 2.00000 73 -10.1120 2.00000 74 -10.0851 2.00000 75 -10.0415 2.00000 76 -10.0013 2.00000 77 -9.9761 2.00000 78 -9.9727 2.00000 79 -9.7550 2.00000 80 -9.7466 2.00000 81 -9.6945 2.00000 82 -9.5893 2.00000 83 -9.5573 2.00000 84 -9.4629 2.00000 85 -9.1336 2.00000 86 -8.8926 2.00000 87 -8.8181 2.00000 88 -8.7129 2.00000 89 -8.5798 2.00000 90 -8.5485 2.00000 91 -8.3892 2.00000 92 -8.3596 2.00000 93 -8.3246 2.00000 94 -8.2911 2.00000 95 -8.2170 2.00000 96 -8.1468 2.00000 97 -8.1096 2.00000 98 -8.1071 2.00000 99 -8.0630 2.00000 100 -8.0366 2.00000 101 -8.0196 2.00000 102 -7.9784 2.00000 103 -7.9413 2.00000 104 -7.8376 2.00000 105 -7.8217 2.00000 106 -7.7680 2.00000 107 -7.7604 2.00000 108 -7.7094 2.00000 109 -7.6602 2.00000 110 -7.5542 2.00000 111 -7.5126 2.00000 112 -7.5065 2.00000 113 -7.4635 2.00000 114 -7.4604 2.00000 115 -7.0899 2.00000 116 -7.0405 2.00000 117 -6.8311 2.00000 118 -6.8240 2.00000 119 -6.7427 2.00000 120 -6.7193 2.00000 121 -6.7040 2.00000 122 -6.6603 2.00000 123 -6.4288 2.00000 124 -6.4188 2.00000 125 -6.3519 2.00000 126 -6.3387 2.00000 127 -6.2908 2.00000 128 -6.2118 2.00000 129 -6.1871 2.00000 130 -6.1704 2.00000 131 -6.0995 2.00000 132 -6.0776 2.00000 133 -5.4058 2.00000 134 -5.3760 2.00000 135 -5.3151 2.00000 136 -5.2328 2.00000 137 -5.0371 2.00000 138 -5.0026 2.00000 139 -4.8465 2.00000 140 -4.8061 2.00000 141 -4.5148 2.00000 142 -4.5120 2.00000 143 -4.3824 2.00000 144 -4.3232 2.00000 145 -4.2859 2.00000 146 -4.2454 2.00000 147 -3.9580 2.00000 148 -3.9523 2.00000 149 -3.8008 2.00000 150 -3.7854 2.00000 151 -3.7170 2.00000 152 -3.7157 2.00000 153 -3.5212 2.00000 154 -3.4576 2.00000 155 -2.4528 2.00000 156 -2.4246 2.00000 157 -2.2401 2.00000 158 -2.1889 2.00000 159 -1.9694 2.00000 160 -1.9571 2.00000 161 -1.1459 0.00000 162 -0.4326 0.00000 163 0.3502 0.00000 164 0.4883 0.00000 165 0.7372 0.00000 166 1.2010 0.00000 167 1.4866 0.00000 168 1.6641 0.00000 169 1.8320 0.00000 170 1.8603 0.00000 171 2.1895 0.00000 172 2.3503 0.00000 173 2.4823 0.00000 174 2.4839 0.00000 175 2.5896 0.00000 176 2.7326 0.00000 177 2.7978 0.00000 178 2.9115 0.00000 179 3.0849 0.00000 180 3.0852 0.00000 181 3.1256 0.00000 182 3.1724 0.00000 183 3.3083 0.00000 184 3.3828 0.00000 185 3.3923 0.00000 186 3.4905 0.00000 187 3.5345 0.00000 188 3.6534 0.00000 189 3.7928 0.00000 190 3.8348 0.00000 191 3.9162 0.00000 192 4.0360 0.00000 193 4.2088 0.00000 194 4.2587 0.00000 195 4.3302 0.00000 196 4.3673 0.00000 197 4.4272 0.00000 198 4.5190 0.00000 199 4.6295 0.00000 200 4.6402 0.00000 201 4.8056 0.00000 202 4.8167 0.00000 203 4.8806 0.00000 204 5.0032 0.00000 205 5.0371 0.00000 206 5.1096 0.00000 207 5.1569 0.00000 208 5.2277 0.00000 209 5.2900 0.00000 210 5.4021 0.00000 211 5.4235 0.00000 212 5.4768 0.00000 213 5.5539 0.00000 214 5.5794 0.00000 215 5.6599 0.00000 216 5.6855 0.00000 217 5.7468 0.00000 218 5.7911 0.00000 219 5.8070 0.00000 220 5.8384 0.00000 221 5.9021 0.00000 222 5.9370 0.00000 223 6.0276 0.00000 224 6.0325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5307 2.00000 2 -28.5307 2.00000 3 -26.3387 2.00000 4 -26.3387 2.00000 5 -25.6775 2.00000 6 -25.6775 2.00000 7 -25.5470 2.00000 8 -25.5470 2.00000 9 -25.2322 2.00000 10 -25.2322 2.00000 11 -25.0928 2.00000 12 -25.0928 2.00000 13 -24.6197 2.00000 14 -24.6197 2.00000 15 -24.4416 2.00000 16 -24.4416 2.00000 17 -24.3890 2.00000 18 -24.3890 2.00000 19 -24.3300 2.00000 20 -24.3300 2.00000 21 -24.0974 2.00000 22 -24.0974 2.00000 23 -23.3063 2.00000 24 -23.3063 2.00000 25 -23.1821 2.00000 26 -23.1821 2.00000 27 -22.1871 2.00000 28 -22.1871 2.00000 29 -21.8294 2.00000 30 -21.8294 2.00000 31 -21.5926 2.00000 32 -21.5926 2.00000 33 -21.2622 2.00000 34 -21.2622 2.00000 35 -20.3624 2.00000 36 -20.3624 2.00000 37 -20.2837 2.00000 38 -20.2837 2.00000 39 -20.0804 2.00000 40 -20.0804 2.00000 41 -14.7018 2.00000 42 -14.7018 2.00000 43 -14.1943 2.00000 44 -14.1943 2.00000 45 -13.6358 2.00000 46 -13.6358 2.00000 47 -13.4514 2.00000 48 -13.4514 2.00000 49 -12.9140 2.00000 50 -12.9140 2.00000 51 -12.8168 2.00000 52 -12.8168 2.00000 53 -12.6396 2.00000 54 -12.6396 2.00000 55 -11.9144 2.00000 56 -11.9144 2.00000 57 -11.6567 2.00000 58 -11.6567 2.00000 59 -11.4907 2.00000 60 -11.4907 2.00000 61 -11.2866 2.00000 62 -11.2866 2.00000 63 -10.9456 2.00000 64 -10.9456 2.00000 65 -10.7955 2.00000 66 -10.7955 2.00000 67 -10.7594 2.00000 68 -10.7594 2.00000 69 -10.5702 2.00000 70 -10.5702 2.00000 71 -10.3074 2.00000 72 -10.3074 2.00000 73 -10.0970 2.00000 74 -10.0970 2.00000 75 -10.0269 2.00000 76 -10.0269 2.00000 77 -9.8391 2.00000 78 -9.8391 2.00000 79 -9.7343 2.00000 80 -9.7343 2.00000 81 -9.6883 2.00000 82 -9.6883 2.00000 83 -9.5818 2.00000 84 -9.5818 2.00000 85 -9.0021 2.00000 86 -9.0021 2.00000 87 -8.7044 2.00000 88 -8.7044 2.00000 89 -8.5119 2.00000 90 -8.5119 2.00000 91 -8.4554 2.00000 92 -8.4554 2.00000 93 -8.3264 2.00000 94 -8.3264 2.00000 95 -8.1642 2.00000 96 -8.1642 2.00000 97 -8.1085 2.00000 98 -8.1085 2.00000 99 -8.0245 2.00000 100 -8.0245 2.00000 101 -7.9617 2.00000 102 -7.9617 2.00000 103 -7.8570 2.00000 104 -7.8570 2.00000 105 -7.7655 2.00000 106 -7.7655 2.00000 107 -7.7357 2.00000 108 -7.7357 2.00000 109 -7.5835 2.00000 110 -7.5835 2.00000 111 -7.4979 2.00000 112 -7.4979 2.00000 113 -7.4601 2.00000 114 -7.4601 2.00000 115 -7.1061 2.00000 116 -7.1061 2.00000 117 -6.8794 2.00000 118 -6.8794 2.00000 119 -6.7102 2.00000 120 -6.7102 2.00000 121 -6.6921 2.00000 122 -6.6921 2.00000 123 -6.4513 2.00000 124 -6.4513 2.00000 125 -6.3178 2.00000 126 -6.3178 2.00000 127 -6.2174 2.00000 128 -6.2174 2.00000 129 -6.1653 2.00000 130 -6.1653 2.00000 131 -6.0245 2.00000 132 -6.0245 2.00000 133 -5.3371 2.00000 134 -5.3371 2.00000 135 -5.2740 2.00000 136 -5.2740 2.00000 137 -5.0454 2.00000 138 -5.0454 2.00000 139 -4.8124 2.00000 140 -4.8124 2.00000 141 -4.4984 2.00000 142 -4.4984 2.00000 143 -4.3431 2.00000 144 -4.3431 2.00000 145 -4.2756 2.00000 146 -4.2756 2.00000 147 -3.9469 2.00000 148 -3.9469 2.00000 149 -3.7875 2.00000 150 -3.7875 2.00000 151 -3.7352 2.00000 152 -3.7352 2.00000 153 -3.4928 2.00000 154 -3.4928 2.00000 155 -2.4434 2.00000 156 -2.4434 2.00000 157 -2.2173 2.00000 158 -2.2173 2.00000 159 -1.9614 2.00000 160 -1.9614 2.00000 161 -1.0675 0.00000 162 -1.0675 0.00000 163 0.4123 0.00000 164 0.4123 0.00000 165 1.2395 0.00000 166 1.2395 0.00000 167 1.5829 0.00000 168 1.5829 0.00000 169 1.9290 0.00000 170 1.9290 0.00000 171 2.1770 0.00000 172 2.1770 0.00000 173 2.4969 0.00000 174 2.4969 0.00000 175 2.6569 0.00000 176 2.6569 0.00000 177 2.9063 0.00000 178 2.9063 0.00000 179 3.0035 0.00000 180 3.0035 0.00000 181 3.1064 0.00000 182 3.1064 0.00000 183 3.2325 0.00000 184 3.2325 0.00000 185 3.4502 0.00000 186 3.4502 0.00000 187 3.6023 0.00000 188 3.6023 0.00000 189 3.7229 0.00000 190 3.7229 0.00000 191 3.9234 0.00000 192 3.9234 0.00000 193 4.2836 0.00000 194 4.2836 0.00000 195 4.3913 0.00000 196 4.3913 0.00000 197 4.4998 0.00000 198 4.4998 0.00000 199 4.6167 0.00000 200 4.6167 0.00000 201 4.7935 0.00000 202 4.7935 0.00000 203 4.9342 0.00000 204 4.9342 0.00000 205 5.0027 0.00000 206 5.0027 0.00000 207 5.2114 0.00000 208 5.2114 0.00000 209 5.2438 0.00000 210 5.2438 0.00000 211 5.4558 0.00000 212 5.4558 0.00000 213 5.5236 0.00000 214 5.5236 0.00000 215 5.6208 0.00000 216 5.6208 0.00000 217 5.7275 0.00000 218 5.7275 0.00000 219 5.8581 0.00000 220 5.8581 0.00000 221 5.9281 0.00000 222 5.9281 0.00000 223 5.9942 0.00000 224 5.9942 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5287 2.00000 2 -28.5285 2.00000 3 -26.3394 2.00000 4 -26.3370 2.00000 5 -25.6708 2.00000 6 -25.6590 2.00000 7 -25.5713 2.00000 8 -25.5623 2.00000 9 -25.2277 2.00000 10 -25.2108 2.00000 11 -25.1139 2.00000 12 -25.1077 2.00000 13 -24.6864 2.00000 14 -24.6813 2.00000 15 -24.4417 2.00000 16 -24.4414 2.00000 17 -24.4392 2.00000 18 -24.4273 2.00000 19 -24.2114 2.00000 20 -24.2092 2.00000 21 -24.0878 2.00000 22 -24.0872 2.00000 23 -23.3143 2.00000 24 -23.2999 2.00000 25 -23.1831 2.00000 26 -23.1809 2.00000 27 -22.1857 2.00000 28 -22.1821 2.00000 29 -21.8697 2.00000 30 -21.8588 2.00000 31 -21.5782 2.00000 32 -21.5459 2.00000 33 -21.2814 2.00000 34 -21.2282 2.00000 35 -20.3781 2.00000 36 -20.3440 2.00000 37 -20.2993 2.00000 38 -20.2986 2.00000 39 -20.0990 2.00000 40 -20.0479 2.00000 41 -14.7720 2.00000 42 -14.7249 2.00000 43 -14.2025 2.00000 44 -14.1858 2.00000 45 -13.7552 2.00000 46 -13.7301 2.00000 47 -13.4218 2.00000 48 -13.3695 2.00000 49 -13.0972 2.00000 50 -13.0554 2.00000 51 -12.8177 2.00000 52 -12.7597 2.00000 53 -12.5515 2.00000 54 -12.5478 2.00000 55 -11.8651 2.00000 56 -11.7816 2.00000 57 -11.6893 2.00000 58 -11.6625 2.00000 59 -11.4587 2.00000 60 -11.3213 2.00000 61 -11.3056 2.00000 62 -11.1501 2.00000 63 -10.9906 2.00000 64 -10.9121 2.00000 65 -10.8304 2.00000 66 -10.8195 2.00000 67 -10.7750 2.00000 68 -10.6687 2.00000 69 -10.6038 2.00000 70 -10.4436 2.00000 71 -10.2536 2.00000 72 -10.2268 2.00000 73 -10.0912 2.00000 74 -10.0864 2.00000 75 -10.0408 2.00000 76 -9.9932 2.00000 77 -9.9821 2.00000 78 -9.9511 2.00000 79 -9.7174 2.00000 80 -9.6882 2.00000 81 -9.6875 2.00000 82 -9.6697 2.00000 83 -9.5524 2.00000 84 -9.5386 2.00000 85 -9.0826 2.00000 86 -9.0341 2.00000 87 -8.7555 2.00000 88 -8.7473 2.00000 89 -8.6229 2.00000 90 -8.5547 2.00000 91 -8.3904 2.00000 92 -8.3630 2.00000 93 -8.2967 2.00000 94 -8.2926 2.00000 95 -8.1830 2.00000 96 -8.1792 2.00000 97 -8.1126 2.00000 98 -8.1116 2.00000 99 -8.0753 2.00000 100 -8.0566 2.00000 101 -7.9928 2.00000 102 -7.9797 2.00000 103 -7.8894 2.00000 104 -7.8562 2.00000 105 -7.7826 2.00000 106 -7.7637 2.00000 107 -7.6754 2.00000 108 -7.6617 2.00000 109 -7.6056 2.00000 110 -7.5759 2.00000 111 -7.5644 2.00000 112 -7.4853 2.00000 113 -7.4665 2.00000 114 -7.4166 2.00000 115 -7.1922 2.00000 116 -7.0425 2.00000 117 -6.9918 2.00000 118 -6.7686 2.00000 119 -6.7440 2.00000 120 -6.7252 2.00000 121 -6.6909 2.00000 122 -6.6501 2.00000 123 -6.4731 2.00000 124 -6.3897 2.00000 125 -6.3618 2.00000 126 -6.2897 2.00000 127 -6.2785 2.00000 128 -6.2314 2.00000 129 -6.1887 2.00000 130 -6.1788 2.00000 131 -6.0871 2.00000 132 -6.0813 2.00000 133 -5.4359 2.00000 134 -5.3477 2.00000 135 -5.3010 2.00000 136 -5.2107 2.00000 137 -5.0373 2.00000 138 -4.9873 2.00000 139 -4.8584 2.00000 140 -4.8373 2.00000 141 -4.5452 2.00000 142 -4.4412 2.00000 143 -4.4070 2.00000 144 -4.3436 2.00000 145 -4.2676 2.00000 146 -4.2467 2.00000 147 -3.9576 2.00000 148 -3.9444 2.00000 149 -3.8375 2.00000 150 -3.7595 2.00000 151 -3.7302 2.00000 152 -3.7247 2.00000 153 -3.5031 2.00000 154 -3.4572 2.00000 155 -2.4629 2.00000 156 -2.4239 2.00000 157 -2.2493 2.00000 158 -2.1741 2.00000 159 -1.9703 2.00000 160 -1.9519 2.00000 161 -0.8675 0.00000 162 -0.7383 0.00000 163 0.2391 0.00000 164 0.3178 0.00000 165 0.9604 0.00000 166 1.0814 0.00000 167 1.5341 0.00000 168 1.6978 0.00000 169 2.0629 0.00000 170 2.1042 0.00000 171 2.2032 0.00000 172 2.3029 0.00000 173 2.4622 0.00000 174 2.5745 0.00000 175 2.6743 0.00000 176 2.6756 0.00000 177 2.8237 0.00000 178 2.9331 0.00000 179 3.0144 0.00000 180 3.1204 0.00000 181 3.1367 0.00000 182 3.1777 0.00000 183 3.2565 0.00000 184 3.2717 0.00000 185 3.3401 0.00000 186 3.4537 0.00000 187 3.5666 0.00000 188 3.6071 0.00000 189 3.7073 0.00000 190 3.7174 0.00000 191 3.9214 0.00000 192 3.9439 0.00000 193 4.1698 0.00000 194 4.1759 0.00000 195 4.3264 0.00000 196 4.4041 0.00000 197 4.5138 0.00000 198 4.5267 0.00000 199 4.6779 0.00000 200 4.6909 0.00000 201 4.8013 0.00000 202 4.8515 0.00000 203 4.8672 0.00000 204 4.9804 0.00000 205 4.9822 0.00000 206 5.0159 0.00000 207 5.0653 0.00000 208 5.1941 0.00000 209 5.2472 0.00000 210 5.3521 0.00000 211 5.4096 0.00000 212 5.4895 0.00000 213 5.6082 0.00000 214 5.6096 0.00000 215 5.6548 0.00000 216 5.6565 0.00000 217 5.7093 0.00000 218 5.7175 0.00000 219 5.7614 0.00000 220 5.8445 0.00000 221 5.8770 0.00000 222 5.8965 0.00000 223 5.9434 0.00000 224 6.0020 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.685 30.972 -0.004 0.011 -0.006 -0.008 0.024 -0.013 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.910 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.002 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.004 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.011 -0.043 0.020 -0.002 0.005 -0.004 0.007 0.018 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.020 -0.002 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.018 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.001 -0.001 0.002 0.004 0.013 -0.004 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289002 Edisp (eV): -5.32694 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79041.99480 79460.58950-85975.55006 -393.50427 381.43330 324.18257 Hartree 83826.76619 84162.71868-78209.70570 -202.95467 184.57850 188.32838 E(xc) -1470.74826 -1470.07686 -1473.71429 -0.94957 1.03820 0.88847 Local ************************159820.66880 560.25151 -526.54248 -485.02932 n-local -843.02083 -835.24507 -857.00929 -2.77575 0.77573 0.99395 augment 207.41105 208.53593 219.91283 2.30952 -2.56640 -1.67976 Kinetic 6072.98280 6075.39234 6265.48077 38.00437 -38.48240 -28.62448 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75421 -6.53428 -5.88920 0.09567 -0.09931 -0.00931 ------------------------------------------------------------------------------------- Total 3.13877 0.69248 -3.06749 0.47682 0.13514 -0.94950 in kB 2.70939 0.59775 -2.64786 0.41159 0.11665 -0.81961 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 0.692E+00 0.146E+03 -.289E+01 -.271E+00 -.148E+03 -.713E+00 -.422E+00 0.148E+01 -.139E-03 -.407E-05 -.396E-03 0.357E+01 0.692E+00 0.146E+03 -.289E+01 -.271E+00 -.148E+03 -.713E+00 -.422E+00 0.148E+01 -.139E-03 -.407E-05 -.396E-03 -.507E+00 0.112E+01 -.281E+03 0.286E+00 -.171E+01 0.280E+03 0.211E+00 0.614E+00 0.112E+01 -.883E-04 0.136E-03 -.173E-02 -.507E+00 0.112E+01 -.281E+03 0.286E+00 -.171E+01 0.280E+03 0.211E+00 0.614E+00 0.112E+01 -.883E-04 0.136E-03 -.173E-02 -.748E+01 -.600E+01 -.291E+03 0.631E+01 0.758E+01 0.285E+03 0.118E+01 -.156E+01 0.590E+01 0.547E-03 -.361E-03 -.316E-02 0.432E+01 0.256E+01 0.993E+03 -.555E+01 -.548E+01 -.999E+03 0.124E+01 0.295E+01 0.607E+01 -.219E-02 0.633E-03 -.279E-02 -.748E+01 -.600E+01 -.291E+03 0.631E+01 0.758E+01 0.285E+03 0.118E+01 -.156E+01 0.590E+01 0.547E-03 -.361E-03 -.316E-02 0.432E+01 0.256E+01 0.993E+03 -.555E+01 -.548E+01 -.999E+03 0.124E+01 0.295E+01 0.607E+01 -.219E-02 0.633E-03 -.279E-02 -.188E+03 0.111E+03 -.181E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.220E+02 0.982E+01 -.159E-02 0.352E-03 -.220E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 -.366E-02 0.255E-02 -.311E-02 -.188E+03 0.111E+03 -.181E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.220E+02 0.982E+01 -.159E-02 0.352E-03 -.220E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 -.366E-02 0.255E-02 -.311E-02 -.125E+02 -.872E+02 -.865E+03 0.141E+02 0.978E+02 0.896E+03 -.166E+01 -.105E+02 -.305E+02 -.230E-03 -.106E-03 -.380E-02 -.160E+02 0.234E+03 0.125E+04 0.192E+02 -.276E+03 -.129E+04 -.321E+01 0.422E+02 0.329E+02 0.106E-02 -.147E-02 -.225E-02 -.125E+02 -.872E+02 -.865E+03 0.141E+02 0.978E+02 0.896E+03 -.166E+01 -.105E+02 -.305E+02 -.230E-03 -.106E-03 -.380E-02 -.160E+02 0.234E+03 0.125E+04 0.192E+02 -.276E+03 -.129E+04 -.321E+01 0.422E+02 0.329E+02 0.106E-02 -.147E-02 -.225E-02 0.348E+01 -.206E+03 0.288E+02 -.485E+01 0.247E+03 -.590E+02 0.134E+01 -.413E+02 0.303E+02 0.218E-03 -.608E-04 -.117E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.497E+01 0.133E+02 -.295E+02 -.158E-03 -.415E-03 -.103E-02 0.348E+01 -.206E+03 0.288E+02 -.485E+01 0.247E+03 -.590E+02 0.134E+01 -.413E+02 0.303E+02 0.218E-03 -.608E-04 -.117E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.497E+01 0.133E+02 -.295E+02 -.158E-03 -.415E-03 -.103E-02 0.176E+03 0.142E+03 -.230E+03 -.210E+03 -.169E+03 0.221E+03 0.344E+02 0.264E+02 0.855E+01 0.680E-03 0.109E-02 -.373E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.727E+01 -.315E-03 -.629E-04 -.175E-02 0.176E+03 0.142E+03 -.230E+03 -.210E+03 -.169E+03 0.221E+03 0.344E+02 0.264E+02 0.855E+01 0.680E-03 0.109E-02 -.373E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.727E+01 -.315E-03 -.629E-04 -.175E-02 -.883E+01 -.165E+02 0.199E+03 -.487E+01 0.106E+02 -.234E+03 0.137E+02 0.593E+01 0.356E+02 0.797E-03 -.556E-03 -.126E-02 0.181E+02 0.297E+02 0.598E+03 -.912E+01 -.410E+02 -.571E+03 -.903E+01 0.114E+02 -.267E+02 0.105E-02 -.146E-02 -.194E-02 -.883E+01 -.165E+02 0.199E+03 -.487E+01 0.106E+02 -.234E+03 0.137E+02 0.593E+01 0.356E+02 0.797E-03 -.556E-03 -.126E-02 0.181E+02 0.297E+02 0.598E+03 -.912E+01 -.410E+02 -.571E+03 -.903E+01 0.114E+02 -.267E+02 0.105E-02 -.146E-02 -.194E-02 -.345E+02 0.398E+02 0.940E+02 0.701E+02 -.506E+02 -.741E+02 -.356E+02 0.108E+02 -.199E+02 0.169E-02 -.456E-02 -.493E-03 0.458E+02 -.552E+02 0.740E+03 -.691E+02 0.631E+02 -.729E+03 0.233E+02 -.790E+01 -.107E+02 0.604E-03 0.183E-02 -.155E-02 -.345E+02 0.398E+02 0.940E+02 0.701E+02 -.506E+02 -.741E+02 -.356E+02 0.108E+02 -.199E+02 0.169E-02 -.456E-02 -.493E-03 0.458E+02 -.552E+02 0.740E+03 -.691E+02 0.631E+02 -.729E+03 0.233E+02 -.790E+01 -.107E+02 0.604E-03 0.183E-02 -.155E-02 0.539E+02 -.284E+02 0.174E+03 -.749E+02 0.383E+02 -.144E+03 0.210E+02 -.100E+02 -.305E+02 0.150E-02 0.247E-02 -.966E-03 -.572E+02 -.999E+01 0.516E+03 0.432E+02 -.317E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.736E-03 -.188E-03 -.476E-04 0.539E+02 -.284E+02 0.174E+03 -.749E+02 0.383E+02 -.144E+03 0.210E+02 -.100E+02 -.305E+02 0.150E-02 0.247E-02 -.966E-03 -.572E+02 -.999E+01 0.516E+03 0.432E+02 -.317E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.736E-03 -.188E-03 -.476E-04 0.155E+01 -.749E+01 -.760E+03 -.193E+02 0.918E+01 0.788E+03 0.178E+02 -.165E+01 -.280E+02 -.936E-04 -.385E-03 -.486E-02 0.347E+02 0.638E+01 -.109E+04 -.557E+02 0.964E+01 0.112E+04 0.210E+02 -.160E+02 -.281E+02 -.143E-02 -.167E-02 -.519E-02 0.155E+01 -.749E+01 -.760E+03 -.193E+02 0.918E+01 0.788E+03 0.178E+02 -.165E+01 -.280E+02 -.936E-04 -.385E-03 -.486E-02 0.347E+02 0.638E+01 -.109E+04 -.557E+02 0.964E+01 0.112E+04 0.210E+02 -.160E+02 -.281E+02 -.143E-02 -.167E-02 -.519E-02 0.270E+01 0.250E+00 -.782E+03 0.141E+02 0.253E+01 0.809E+03 -.168E+02 -.278E+01 -.266E+02 -.686E-03 -.995E-03 -.426E-02 -.340E+02 0.987E+01 -.108E+04 0.557E+02 0.784E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.318E-02 0.197E-02 -.495E-02 0.270E+01 0.250E+00 -.782E+03 0.141E+02 0.253E+01 0.809E+03 -.168E+02 -.278E+01 -.266E+02 -.686E-03 -.995E-03 -.426E-02 -.340E+02 0.987E+01 -.108E+04 0.557E+02 0.784E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.318E-02 0.197E-02 -.495E-02 -.342E+02 -.273E+02 -.110E+04 0.621E+02 0.289E+02 0.107E+04 -.279E+02 -.166E+01 0.316E+02 -.451E-02 0.343E-02 -.494E-02 0.547E+01 -.761E+01 -.395E+03 -.418E+01 0.230E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.170E-02 0.927E-03 -.404E-02 -.342E+02 -.273E+02 -.110E+04 0.621E+02 0.289E+02 0.107E+04 -.279E+02 -.166E+01 0.316E+02 -.451E-02 0.343E-02 -.494E-02 0.547E+01 -.761E+01 -.395E+03 -.418E+01 0.230E+02 0.419E+03 -.128E+01 -.154E+02 -.247E+02 -.170E-02 0.927E-03 -.404E-02 0.113E+02 -.531E+02 -.239E+02 -.132E+02 0.594E+02 0.290E+02 0.194E+01 -.635E+01 -.503E+01 -.990E-04 0.150E-03 -.933E-04 0.203E+01 0.121E+02 0.173E+03 -.307E+00 -.150E+02 -.178E+03 -.172E+01 0.284E+01 0.444E+01 0.336E-04 -.264E-03 -.738E-03 0.113E+02 -.531E+02 -.239E+02 -.132E+02 0.594E+02 0.290E+02 0.194E+01 -.635E+01 -.503E+01 -.990E-04 0.150E-03 -.933E-04 0.203E+01 0.121E+02 0.173E+03 -.307E+00 -.150E+02 -.178E+03 -.172E+01 0.284E+01 0.444E+01 0.336E-04 -.264E-03 -.738E-03 -.488E+02 0.304E+02 -.599E+01 0.549E+02 -.348E+02 0.945E+01 -.608E+01 0.440E+01 -.344E+01 -.643E-04 -.932E-04 -.226E-03 0.412E+02 -.238E+02 0.137E+03 -.466E+02 0.289E+02 -.140E+03 0.538E+01 -.506E+01 0.233E+01 0.335E-04 -.172E-03 -.277E-03 -.488E+02 0.304E+02 -.599E+01 0.549E+02 -.348E+02 0.945E+01 -.608E+01 0.440E+01 -.344E+01 -.643E-04 -.932E-04 -.226E-03 0.412E+02 -.238E+02 0.137E+03 -.466E+02 0.289E+02 -.140E+03 0.538E+01 -.506E+01 0.233E+01 0.335E-04 -.172E-03 -.277E-03 0.566E+02 0.499E+02 0.593E+02 -.625E+02 -.548E+02 -.624E+02 0.598E+01 0.491E+01 0.308E+01 0.306E-03 -.876E-04 -.655E-04 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.387E+00 -.147E-03 0.106E-03 -.272E-03 0.566E+02 0.499E+02 0.593E+02 -.625E+02 -.548E+02 -.624E+02 0.598E+01 0.491E+01 0.308E+01 0.306E-03 -.876E-04 -.655E-04 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.387E+00 -.147E-03 0.106E-03 -.272E-03 0.259E+02 -.596E+02 0.218E+02 -.288E+02 0.671E+02 -.223E+02 0.288E+01 -.745E+01 0.519E+00 0.933E-04 -.111E-03 -.133E-03 -.940E+01 0.232E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.650E+00 0.556E+01 0.468E+01 -.189E-03 0.204E-03 -.269E-03 0.259E+02 -.596E+02 0.218E+02 -.288E+02 0.671E+02 -.223E+02 0.288E+01 -.745E+01 0.519E+00 0.933E-04 -.111E-03 -.133E-03 -.940E+01 0.232E+02 0.190E+03 0.101E+02 -.288E+02 -.195E+03 -.650E+00 0.556E+01 0.468E+01 -.189E-03 0.204E-03 -.269E-03 -.688E+02 -.174E+02 0.723E+02 0.762E+02 0.186E+02 -.752E+02 -.734E+01 -.115E+01 0.292E+01 -.696E-04 0.105E-03 -.128E-03 0.262E+00 -.249E+01 0.160E+03 -.351E+01 0.303E+01 -.165E+03 0.328E+01 -.524E+00 0.461E+01 0.345E-03 -.881E-04 0.167E-03 -.688E+02 -.174E+02 0.723E+02 0.762E+02 0.186E+02 -.752E+02 -.734E+01 -.115E+01 0.292E+01 -.696E-04 0.105E-03 -.128E-03 0.262E+00 -.249E+01 0.160E+03 -.351E+01 0.303E+01 -.165E+03 0.328E+01 -.524E+00 0.461E+01 0.345E-03 -.881E-04 0.167E-03 0.295E+02 0.269E+02 0.821E+02 -.316E+02 -.308E+02 -.859E+02 0.215E+01 0.386E+01 0.382E+01 -.176E-03 0.162E-03 -.232E-03 -.603E+02 -.338E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.686E+01 -.392E+01 0.161E+01 -.498E-04 -.456E-04 -.190E-03 0.295E+02 0.269E+02 0.821E+02 -.316E+02 -.308E+02 -.859E+02 0.215E+01 0.386E+01 0.382E+01 -.176E-03 0.162E-03 -.232E-03 -.603E+02 -.338E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.686E+01 -.392E+01 0.161E+01 -.498E-04 -.456E-04 -.190E-03 0.270E+01 -.209E+02 -.409E+02 -.385E+01 0.251E+02 0.352E+02 0.118E+01 -.425E+01 0.567E+01 -.167E-04 -.286E-04 -.630E-03 0.161E+02 0.621E+02 -.147E+03 -.164E+02 -.692E+02 0.145E+03 0.289E+00 0.714E+01 0.259E+01 0.115E-03 0.259E-04 -.691E-03 0.270E+01 -.209E+02 -.409E+02 -.385E+01 0.251E+02 0.352E+02 0.118E+01 -.425E+01 0.567E+01 -.167E-04 -.286E-04 -.630E-03 0.161E+02 0.621E+02 -.147E+03 -.164E+02 -.692E+02 0.145E+03 0.289E+00 0.714E+01 0.259E+01 0.115E-03 0.259E-04 -.691E-03 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.175E+02 0.104E+03 -.622E+01 0.396E+01 0.137E+01 -.121E-03 0.137E-03 -.769E-03 -.510E+02 -.205E+02 -.150E+03 0.574E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.175E-03 -.292E-04 -.855E-03 -.495E+02 0.135E+02 -.105E+03 0.557E+02 -.175E+02 0.104E+03 -.622E+01 0.396E+01 0.137E+01 -.121E-03 0.137E-03 -.769E-03 -.510E+02 -.205E+02 -.150E+03 0.574E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.175E-03 -.292E-04 -.855E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.601E+01 0.403E+01 0.148E+01 -.550E-04 -.234E-03 -.718E-03 0.515E+02 -.174E+02 -.147E+03 -.580E+02 0.197E+02 0.144E+03 0.647E+01 -.233E+01 0.320E+01 0.328E-04 0.116E-04 -.793E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.601E+01 0.403E+01 0.148E+01 -.550E-04 -.234E-03 -.718E-03 0.515E+02 -.174E+02 -.147E+03 -.580E+02 0.197E+02 0.144E+03 0.647E+01 -.233E+01 0.320E+01 0.328E-04 0.116E-04 -.793E-03 -.298E+01 -.138E+02 -.471E+02 0.408E+01 0.177E+02 0.418E+02 -.113E+01 -.380E+01 0.527E+01 0.181E-03 0.243E-04 -.820E-03 -.134E+02 0.663E+02 -.153E+03 0.135E+02 -.738E+02 0.151E+03 -.107E+00 0.751E+01 0.209E+01 -.217E-03 -.888E-04 -.897E-03 -.298E+01 -.138E+02 -.471E+02 0.408E+01 0.177E+02 0.418E+02 -.113E+01 -.380E+01 0.527E+01 0.181E-03 0.243E-04 -.820E-03 -.134E+02 0.663E+02 -.153E+03 0.135E+02 -.738E+02 0.151E+03 -.107E+00 0.751E+01 0.209E+01 -.217E-03 -.888E-04 -.897E-03 0.551E+02 -.600E+02 -.206E+03 -.607E+02 0.660E+02 0.208E+03 0.563E+01 -.604E+01 -.168E+01 0.351E-04 -.188E-03 -.532E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.745E+00 0.666E+01 0.159E+01 0.406E+01 -.109E-03 0.540E-04 -.512E-03 0.551E+02 -.600E+02 -.206E+03 -.607E+02 0.660E+02 0.208E+03 0.563E+01 -.604E+01 -.168E+01 0.351E-04 -.188E-03 -.532E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.745E+00 0.666E+01 0.159E+01 0.406E+01 -.109E-03 0.540E-04 -.512E-03 -.155E+01 0.528E+02 -.247E+03 0.167E+01 -.584E+02 0.253E+03 -.151E+00 0.569E+01 -.625E+01 0.146E-03 -.137E-03 -.303E-03 -.333E+02 0.221E+02 -.601E+01 0.396E+02 -.248E+02 0.211E+01 -.633E+01 0.269E+01 0.387E+01 -.549E-05 0.641E-04 -.540E-03 -.155E+01 0.528E+02 -.247E+03 0.167E+01 -.584E+02 0.253E+03 -.151E+00 0.569E+01 -.625E+01 0.146E-03 -.137E-03 -.303E-03 -.333E+02 0.221E+02 -.601E+01 0.396E+02 -.248E+02 0.211E+01 -.633E+01 0.269E+01 0.387E+01 -.549E-05 0.641E-04 -.540E-03 ----------------------------------------------------------------------------------------------- 0.299E+01 0.334E+02 0.151E+03 -.469E-12 0.934E-12 -.398E-12 -.296E+01 -.334E+02 -.151E+03 -.218E-01 0.516E-02 -.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18115 -0.14204 15.13804 -0.027526 0.014233 0.028286 3.42409 4.80825 15.13804 -0.027526 0.014233 0.028286 6.92132 9.13741 21.22061 -0.013020 0.014881 0.002810 3.31608 4.18712 21.22061 -0.013020 0.014881 0.002810 3.22882 8.19365 19.01062 0.015956 0.025866 -0.008149 3.86368 1.50696 12.63759 0.004038 0.023512 0.029713 6.83405 3.24335 19.01062 0.015956 0.025866 -0.008149 0.25845 6.45726 12.63759 0.004038 0.023512 0.029713 0.86470 2.45043 18.79089 0.008720 -0.021935 0.002114 6.36940 7.39052 12.31025 0.030935 -0.018222 -0.006050 4.46994 7.40072 18.79089 0.008720 -0.021935 0.002114 2.76416 2.44022 12.31025 0.030935 -0.018222 -0.006050 3.30634 8.72850 20.48712 -0.020856 0.011791 0.006691 3.95463 0.34642 11.78676 0.009926 0.002918 -0.003059 6.91158 3.77820 20.48712 -0.020856 0.011791 0.006691 0.34940 5.29672 11.78676 0.009926 0.002918 -0.003059 3.11604 9.35169 18.15278 -0.016631 -0.004544 -0.001692 3.61342 0.99273 14.10877 0.012455 0.016122 -0.008758 6.72128 4.40139 18.15278 -0.016631 -0.004544 -0.001692 0.00819 5.94302 14.10877 0.012455 0.016122 -0.008758 2.05942 7.28594 18.93655 0.008660 0.015257 -0.011804 5.16444 2.27887 12.71588 -0.045052 -0.027980 -0.004399 5.66465 2.33565 18.93655 0.008660 0.015257 -0.011804 1.55921 7.22916 12.71588 -0.045052 -0.027980 -0.004399 1.14921 0.62111 16.57515 0.002734 0.005287 -0.003657 5.46209 8.77446 14.21299 -0.004913 -0.007852 -0.046057 4.75445 5.57141 16.57515 0.002734 0.005287 -0.003657 1.85686 3.82416 14.21299 -0.004913 -0.007852 -0.046057 1.88116 5.12293 16.64579 0.001481 -0.027823 0.000762 4.92511 4.61336 13.87388 0.000761 0.008192 0.002924 5.48640 0.17263 16.64579 0.001481 -0.027823 0.000762 1.31987 9.56366 13.87388 0.000761 0.008192 0.002924 0.55491 7.72572 15.88442 0.009733 -0.019183 -0.032318 6.72854 1.88233 14.66481 0.000639 -0.019778 0.019179 4.16015 2.77543 15.88442 0.009733 -0.019183 -0.032318 3.12331 6.83263 14.66481 0.000639 -0.019778 0.019179 1.24468 0.58000 20.65566 0.025348 0.020031 -0.011139 1.22127 7.87435 21.99071 0.001468 0.005108 0.004019 4.84992 5.53030 20.65566 0.025348 0.020031 -0.011139 4.82650 2.92406 21.99071 0.001468 0.005108 0.004019 1.74400 5.50528 20.74744 -0.000468 -0.009359 0.031392 1.81467 2.92072 21.97910 0.004435 0.008687 -0.003016 5.34924 0.55499 20.74744 -0.000468 -0.009359 0.031392 5.41990 7.87101 21.97910 0.004435 0.008687 -0.003016 3.38540 5.14262 23.14334 0.001183 -0.017779 -0.006600 3.28618 3.39224 19.38581 -0.004387 -0.005046 0.005554 6.99064 0.19232 23.14334 0.001183 -0.017779 -0.006600 6.89142 8.34254 19.38581 -0.004387 -0.005046 0.005554 0.93452 1.35348 17.17995 0.004617 -0.008773 -0.006767 5.79437 8.23854 13.37676 0.010489 0.001284 0.028995 4.53976 6.30378 17.17995 0.004617 -0.008773 -0.006767 2.18914 3.28824 13.37676 0.010489 0.001284 0.028995 1.86438 0.11160 17.00313 0.010967 -0.001177 0.001089 4.77921 9.42509 13.90566 0.009763 0.003258 0.014024 5.46961 5.06190 17.00313 0.010967 -0.001177 0.001089 1.17398 4.47480 13.90566 0.009763 0.003258 0.014024 1.16814 4.56335 16.28270 0.007363 0.008787 -0.004272 5.78145 5.13058 13.92044 0.000788 0.003069 -0.006889 4.77338 9.51365 16.28270 0.007363 0.008787 -0.004272 2.17621 0.18028 13.92044 0.000788 0.003069 -0.006889 1.51031 6.03361 16.57108 -0.011803 0.019147 -0.001748 5.02878 3.84332 13.24198 0.013808 -0.002707 -0.013985 5.11555 1.08331 16.57108 -0.011803 0.019147 -0.001748 1.42355 8.79362 13.24198 0.013808 -0.002707 -0.013985 1.46145 7.86295 15.52050 0.002543 0.004024 0.014994 6.12745 1.99111 13.81874 0.017386 0.005336 -0.000822 5.06668 2.91265 15.52050 0.002543 0.004024 0.014994 2.52221 6.94141 13.81874 0.017386 0.005336 -0.000822 0.20138 7.03694 15.18471 0.004578 -0.002253 0.021202 0.35152 2.36121 14.45722 -0.003479 0.000879 -0.004269 3.80662 2.08664 15.18471 0.004578 -0.002253 0.021202 3.95676 7.31150 14.45722 -0.003479 0.000879 -0.004269 1.08823 1.17270 19.85652 0.014645 -0.007410 0.018108 1.19177 6.94382 21.63980 -0.014121 -0.013551 -0.001766 4.69347 6.12300 19.85652 0.014645 -0.007410 0.018108 4.79700 1.99353 21.63980 -0.014121 -0.013551 -0.001766 2.06825 0.05373 20.46137 -0.018629 0.012674 -0.003289 2.06580 8.19798 21.56711 -0.007314 -0.002945 -0.007089 5.67348 5.00403 20.46137 -0.018629 0.012674 -0.003289 5.67103 3.24768 21.56711 -0.007314 -0.002945 -0.007089 0.93447 4.95935 20.53647 -0.013985 0.003398 -0.014496 0.96833 3.21782 21.54825 -0.001999 -0.000673 0.004703 4.53971 0.00906 20.53647 -0.013985 0.003398 -0.014496 4.57357 8.16811 21.54825 -0.001999 -0.000673 0.004703 1.90944 6.09702 19.93294 -0.010938 0.007083 -0.013242 1.82451 1.97049 21.70019 -0.000187 -0.025578 -0.000752 5.51467 1.14673 19.93294 -0.010938 0.007083 -0.013242 5.42975 6.92079 21.70019 -0.000187 -0.025578 -0.000752 2.72455 5.82416 23.35808 0.003046 -0.008076 -0.014228 2.46596 3.18621 18.87930 0.005289 -0.001885 -0.001012 6.32978 0.87386 23.35808 0.003046 -0.008076 -0.014228 6.07120 8.13650 18.87930 0.005289 -0.001885 -0.001012 -0.22591 -0.44926 23.87438 -0.021235 0.017453 0.010683 0.46887 8.00103 18.89827 -0.007213 -0.003749 -0.005917 3.37933 4.50104 23.87438 -0.021235 0.017453 0.010683 4.07411 3.05073 18.89827 -0.007213 -0.003749 -0.005917 ----------------------------------------------------------------------------------- total drift: 0.013001 -0.007871 -0.000011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7979948074 eV energy without entropy= -504.7979948074 energy(sigma->0) = -504.79799481 d Force = 0.1062725E-02[ 0.808E-03, 0.132E-02] d Energy = 0.1074112E-02-0.114E-04 d Force =-0.1044358E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1044358E+02 0.439E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001074 1 .order -0.001063 -0.001318 -0.000808 (g-gl).g = 0.442E-02 g.g = 0.608E-02 gl.gl = 0.562E-02 g(Force) = 0.608E-02 g(Stress)= 0.000E+00 ortho = 0.775E-04 gamma = 0.78666 trial = 0.21460 opt step = 0.55480 (harmonic = 0.55480) maximal distance =0.00902104 next E = -504.798624 (d E = -0.00170) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2866653E-02 (-0.1413337E+00) number of electron 320.0000001 magnetization augmentation part 24.2874283 magnetization free energy = -0.499468190617E+03 energy without entropy= -0.499468190617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2769099E-02 (-0.3023418E-02) number of electron 320.0000001 magnetization augmentation part 24.2878190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.499470959716E+03 energy without entropy= -0.499470959716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1589835E-03 (-0.6734245E-04) number of electron 320.0000001 magnetization augmentation part 24.2879997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 0.9701 1.8531 free energy = -0.499470800733E+03 energy without entropy= -0.499470800733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1025895E-04 (-0.5936550E-04) number of electron 320.0000001 magnetization augmentation part 24.2879438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.0624 0.9994 0.9994 free energy = -0.499470790474E+03 energy without entropy= -0.499470790474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5789523E-05 (-0.1464717E-04) number of electron 320.0000001 magnetization augmentation part 24.2878554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 2.4035 1.0398 1.0398 0.8449 free energy = -0.499470784684E+03 energy without entropy= -0.499470784684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4738045E-05 (-0.1593092E-05) number of electron 320.0000001 magnetization augmentation part 24.2878554 magnetization free energy = -0.499470789422E+03 energy without entropy= -0.499470789422E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6398 2 -41.6398 3 -44.6203 4 -44.6203 5-100.0899 6 -96.0553 7-100.0899 8 -96.0553 9 -79.8635 10 -75.7184 11 -79.8635 12 -75.7184 13 -80.1782 14 -75.3289 15 -80.1782 16 -75.3289 17 -79.4230 18 -76.1865 19 -79.4230 20 -76.1865 21 -79.7815 22 -75.9616 23 -79.7815 24 -75.9616 25 -78.5490 26 -77.1116 27 -78.5490 28 -77.1116 29 -78.4703 30 -76.6485 31 -78.4703 32 -76.6485 33 -77.5660 34 -77.3048 35 -77.5660 36 -77.3048 37 -80.7678 38 -80.7393 39 -80.7678 40 -80.7393 41 -80.7142 42 -80.5732 43 -80.7142 44 -80.5732 45 -81.6405 46 -79.9027 47 -81.6405 48 -79.9027 49 -42.4823 50 -39.3814 51 -42.4823 52 -39.3814 53 -42.3243 54 -40.5690 55 -42.3243 56 -40.5690 57 -42.3197 58 -39.8512 59 -42.3197 60 -39.8512 61 -41.9693 62 -39.7680 63 -41.9693 64 -39.7680 65 -41.3892 66 -39.6958 67 -41.3892 68 -39.6958 69 -40.0329 70 -41.0275 71 -40.0329 72 -41.0275 73 -43.7667 74 -44.1703 75 -43.7667 76 -44.1703 77 -44.1492 78 -44.1297 79 -44.1492 80 -44.1297 81 -44.0556 82 -44.0743 83 -44.0556 84 -44.0743 85 -43.4642 86 -44.0598 87 -43.4642 88 -44.0598 89 -45.4761 90 -43.2995 91 -45.4761 92 -43.2995 93 -45.4748 94 -43.2483 95 -45.4748 96 -43.2483 E-fermi : -1.7212 XC(G=0): -4.2397 alpha+bet : -3.1374 Fermi energy: -1.7211622129 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5444 2.00000 2 -28.5265 2.00000 3 -26.3403 2.00000 4 -26.3305 2.00000 5 -25.7271 2.00000 6 -25.6309 2.00000 7 -25.5318 2.00000 8 -25.4493 2.00000 9 -25.4270 2.00000 10 -25.1967 2.00000 11 -25.0785 2.00000 12 -25.0300 2.00000 13 -24.6289 2.00000 14 -24.6223 2.00000 15 -24.4533 2.00000 16 -24.4311 2.00000 17 -24.4129 2.00000 18 -24.3906 2.00000 19 -24.3408 2.00000 20 -24.3265 2.00000 21 -24.1417 2.00000 22 -24.0430 2.00000 23 -23.3214 2.00000 24 -23.2953 2.00000 25 -23.1863 2.00000 26 -23.1823 2.00000 27 -22.1910 2.00000 28 -22.1907 2.00000 29 -21.8357 2.00000 30 -21.8288 2.00000 31 -21.6505 2.00000 32 -21.5689 2.00000 33 -21.3118 2.00000 34 -21.2010 2.00000 35 -20.3980 2.00000 36 -20.3377 2.00000 37 -20.3013 2.00000 38 -20.2718 2.00000 39 -20.1206 2.00000 40 -20.0432 2.00000 41 -14.8439 2.00000 42 -14.4523 2.00000 43 -14.2038 2.00000 44 -14.1792 2.00000 45 -13.8706 2.00000 46 -13.7438 2.00000 47 -13.4843 2.00000 48 -13.1465 2.00000 49 -12.9580 2.00000 50 -12.8448 2.00000 51 -12.8364 2.00000 52 -12.8298 2.00000 53 -12.6087 2.00000 54 -12.5774 2.00000 55 -12.0561 2.00000 56 -11.8588 2.00000 57 -11.7904 2.00000 58 -11.6466 2.00000 59 -11.5937 2.00000 60 -11.3267 2.00000 61 -11.2979 2.00000 62 -11.2318 2.00000 63 -11.0572 2.00000 64 -10.8980 2.00000 65 -10.8343 2.00000 66 -10.7199 2.00000 67 -10.7193 2.00000 68 -10.7122 2.00000 69 -10.5912 2.00000 70 -10.4830 2.00000 71 -10.4036 2.00000 72 -10.2547 2.00000 73 -10.1805 2.00000 74 -10.0597 2.00000 75 -10.0362 2.00000 76 -10.0232 2.00000 77 -9.9866 2.00000 78 -9.7649 2.00000 79 -9.7619 2.00000 80 -9.7512 2.00000 81 -9.7400 2.00000 82 -9.6182 2.00000 83 -9.6114 2.00000 84 -9.4946 2.00000 85 -9.1829 2.00000 86 -8.8880 2.00000 87 -8.7430 2.00000 88 -8.6848 2.00000 89 -8.5191 2.00000 90 -8.4832 2.00000 91 -8.4805 2.00000 92 -8.3614 2.00000 93 -8.3588 2.00000 94 -8.3183 2.00000 95 -8.2192 2.00000 96 -8.1878 2.00000 97 -8.1026 2.00000 98 -8.1016 2.00000 99 -7.9868 2.00000 100 -7.9748 2.00000 101 -7.9148 2.00000 102 -7.9089 2.00000 103 -7.9071 2.00000 104 -7.8543 2.00000 105 -7.8333 2.00000 106 -7.8267 2.00000 107 -7.7602 2.00000 108 -7.7479 2.00000 109 -7.7294 2.00000 110 -7.5333 2.00000 111 -7.5288 2.00000 112 -7.4939 2.00000 113 -7.4678 2.00000 114 -7.3314 2.00000 115 -7.1656 2.00000 116 -6.9585 2.00000 117 -6.8060 2.00000 118 -6.7901 2.00000 119 -6.7879 2.00000 120 -6.7385 2.00000 121 -6.7132 2.00000 122 -6.6801 2.00000 123 -6.5070 2.00000 124 -6.5069 2.00000 125 -6.3475 2.00000 126 -6.3342 2.00000 127 -6.2459 2.00000 128 -6.2386 2.00000 129 -6.1901 2.00000 130 -6.0692 2.00000 131 -6.0521 2.00000 132 -5.9952 2.00000 133 -5.3889 2.00000 134 -5.3449 2.00000 135 -5.3371 2.00000 136 -5.2273 2.00000 137 -5.0690 2.00000 138 -5.0095 2.00000 139 -4.8749 2.00000 140 -4.7742 2.00000 141 -4.5284 2.00000 142 -4.5011 2.00000 143 -4.4476 2.00000 144 -4.2980 2.00000 145 -4.2822 2.00000 146 -4.1757 2.00000 147 -3.9485 2.00000 148 -3.9234 2.00000 149 -3.8207 2.00000 150 -3.8206 2.00000 151 -3.7174 2.00000 152 -3.6983 2.00000 153 -3.5644 2.00000 154 -3.4379 2.00000 155 -2.4847 2.00000 156 -2.4255 2.00000 157 -2.2725 2.00000 158 -2.1689 2.00000 159 -1.9721 2.00000 160 -1.9463 2.00000 161 -1.4897 0.00000 162 -0.2605 0.00000 163 0.0096 0.00000 164 0.3867 0.00000 165 1.0285 0.00000 166 1.2582 0.00000 167 1.5451 0.00000 168 1.8434 0.00000 169 1.9689 0.00000 170 1.9937 0.00000 171 1.9987 0.00000 172 2.2650 0.00000 173 2.4612 0.00000 174 2.4929 0.00000 175 2.6787 0.00000 176 2.7725 0.00000 177 2.8825 0.00000 178 2.9341 0.00000 179 2.9929 0.00000 180 3.0059 0.00000 181 3.0300 0.00000 182 3.1689 0.00000 183 3.2203 0.00000 184 3.3021 0.00000 185 3.4177 0.00000 186 3.4634 0.00000 187 3.5346 0.00000 188 3.7265 0.00000 189 3.7526 0.00000 190 3.8040 0.00000 191 3.8142 0.00000 192 3.9449 0.00000 193 4.1082 0.00000 194 4.1211 0.00000 195 4.1447 0.00000 196 4.2059 0.00000 197 4.2642 0.00000 198 4.4564 0.00000 199 4.4958 0.00000 200 4.5951 0.00000 201 4.7246 0.00000 202 4.9902 0.00000 203 4.9942 0.00000 204 5.0484 0.00000 205 5.1532 0.00000 206 5.2307 0.00000 207 5.2566 0.00000 208 5.2947 0.00000 209 5.3203 0.00000 210 5.3609 0.00000 211 5.4611 0.00000 212 5.5100 0.00000 213 5.5376 0.00000 214 5.5702 0.00000 215 5.6361 0.00000 216 5.6509 0.00000 217 5.7473 0.00000 218 5.7870 0.00000 219 5.8036 0.00000 220 5.8495 0.00000 221 5.8798 0.00000 222 5.9617 0.00000 223 5.9701 0.00000 224 6.0637 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5378 2.00000 2 -28.5288 2.00000 3 -26.3374 2.00000 4 -26.3325 2.00000 5 -25.7085 2.00000 6 -25.6626 2.00000 7 -25.5076 2.00000 8 -25.4682 2.00000 9 -25.3807 2.00000 10 -25.2663 2.00000 11 -25.0709 2.00000 12 -25.0477 2.00000 13 -24.6865 2.00000 14 -24.6741 2.00000 15 -24.4520 2.00000 16 -24.4467 2.00000 17 -24.4378 2.00000 18 -24.4356 2.00000 19 -24.2268 2.00000 20 -24.2000 2.00000 21 -24.1218 2.00000 22 -24.0500 2.00000 23 -23.3166 2.00000 24 -23.3035 2.00000 25 -23.1847 2.00000 26 -23.1828 2.00000 27 -22.1878 2.00000 28 -22.1874 2.00000 29 -21.8667 2.00000 30 -21.8667 2.00000 31 -21.6030 2.00000 32 -21.5624 2.00000 33 -21.2757 2.00000 34 -21.2231 2.00000 35 -20.3789 2.00000 36 -20.3443 2.00000 37 -20.3072 2.00000 38 -20.2966 2.00000 39 -20.0952 2.00000 40 -20.0568 2.00000 41 -14.8168 2.00000 42 -14.6419 2.00000 43 -14.1978 2.00000 44 -14.1850 2.00000 45 -13.8740 2.00000 46 -13.7961 2.00000 47 -13.3424 2.00000 48 -13.2703 2.00000 49 -13.0935 2.00000 50 -13.0459 2.00000 51 -12.7866 2.00000 52 -12.7617 2.00000 53 -12.5702 2.00000 54 -12.5111 2.00000 55 -11.9768 2.00000 56 -11.9342 2.00000 57 -11.6068 2.00000 58 -11.5278 2.00000 59 -11.5029 2.00000 60 -11.2850 2.00000 61 -11.2552 2.00000 62 -11.2474 2.00000 63 -11.0008 2.00000 64 -10.9027 2.00000 65 -10.8360 2.00000 66 -10.7946 2.00000 67 -10.7536 2.00000 68 -10.6496 2.00000 69 -10.5695 2.00000 70 -10.4876 2.00000 71 -10.2958 2.00000 72 -10.2326 2.00000 73 -10.1129 2.00000 74 -10.0849 2.00000 75 -10.0414 2.00000 76 -10.0050 2.00000 77 -9.9777 2.00000 78 -9.9766 2.00000 79 -9.7614 2.00000 80 -9.7526 2.00000 81 -9.6965 2.00000 82 -9.5907 2.00000 83 -9.5606 2.00000 84 -9.4648 2.00000 85 -9.1383 2.00000 86 -8.8973 2.00000 87 -8.8212 2.00000 88 -8.7124 2.00000 89 -8.5805 2.00000 90 -8.5510 2.00000 91 -8.3874 2.00000 92 -8.3575 2.00000 93 -8.3258 2.00000 94 -8.2909 2.00000 95 -8.2178 2.00000 96 -8.1509 2.00000 97 -8.1111 2.00000 98 -8.1110 2.00000 99 -8.0661 2.00000 100 -8.0382 2.00000 101 -8.0198 2.00000 102 -7.9788 2.00000 103 -7.9421 2.00000 104 -7.8392 2.00000 105 -7.8236 2.00000 106 -7.7691 2.00000 107 -7.7643 2.00000 108 -7.7082 2.00000 109 -7.6604 2.00000 110 -7.5587 2.00000 111 -7.5124 2.00000 112 -7.5083 2.00000 113 -7.4682 2.00000 114 -7.4629 2.00000 115 -7.0947 2.00000 116 -7.0446 2.00000 117 -6.8342 2.00000 118 -6.8275 2.00000 119 -6.7461 2.00000 120 -6.7216 2.00000 121 -6.7080 2.00000 122 -6.6649 2.00000 123 -6.4323 2.00000 124 -6.4216 2.00000 125 -6.3558 2.00000 126 -6.3421 2.00000 127 -6.2954 2.00000 128 -6.2129 2.00000 129 -6.1883 2.00000 130 -6.1744 2.00000 131 -6.1039 2.00000 132 -6.0821 2.00000 133 -5.4109 2.00000 134 -5.3814 2.00000 135 -5.3197 2.00000 136 -5.2376 2.00000 137 -5.0424 2.00000 138 -5.0078 2.00000 139 -4.8524 2.00000 140 -4.8116 2.00000 141 -4.5205 2.00000 142 -4.5170 2.00000 143 -4.3862 2.00000 144 -4.3263 2.00000 145 -4.2894 2.00000 146 -4.2501 2.00000 147 -3.9612 2.00000 148 -3.9553 2.00000 149 -3.8038 2.00000 150 -3.7878 2.00000 151 -3.7193 2.00000 152 -3.7183 2.00000 153 -3.5226 2.00000 154 -3.4594 2.00000 155 -2.4563 2.00000 156 -2.4283 2.00000 157 -2.2432 2.00000 158 -2.1920 2.00000 159 -1.9727 2.00000 160 -1.9604 2.00000 161 -1.1404 0.00000 162 -0.4269 0.00000 163 0.3531 0.00000 164 0.4967 0.00000 165 0.7409 0.00000 166 1.2060 0.00000 167 1.4878 0.00000 168 1.6683 0.00000 169 1.8329 0.00000 170 1.8620 0.00000 171 2.1892 0.00000 172 2.3475 0.00000 173 2.4787 0.00000 174 2.4833 0.00000 175 2.5892 0.00000 176 2.7316 0.00000 177 2.7973 0.00000 178 2.9064 0.00000 179 3.0828 0.00000 180 3.0842 0.00000 181 3.1244 0.00000 182 3.1728 0.00000 183 3.3065 0.00000 184 3.3805 0.00000 185 3.3928 0.00000 186 3.4754 0.00000 187 3.5322 0.00000 188 3.6502 0.00000 189 3.7900 0.00000 190 3.8284 0.00000 191 3.9070 0.00000 192 4.0291 0.00000 193 4.2079 0.00000 194 4.2371 0.00000 195 4.3137 0.00000 196 4.3637 0.00000 197 4.4154 0.00000 198 4.5137 0.00000 199 4.6088 0.00000 200 4.6375 0.00000 201 4.7994 0.00000 202 4.8084 0.00000 203 4.8724 0.00000 204 4.9970 0.00000 205 5.0361 0.00000 206 5.1029 0.00000 207 5.1323 0.00000 208 5.2228 0.00000 209 5.2760 0.00000 210 5.3939 0.00000 211 5.4172 0.00000 212 5.4628 0.00000 213 5.5421 0.00000 214 5.5746 0.00000 215 5.6438 0.00000 216 5.6548 0.00000 217 5.7429 0.00000 218 5.7832 0.00000 219 5.8008 0.00000 220 5.8327 0.00000 221 5.8938 0.00000 222 5.9339 0.00000 223 6.0239 0.00000 224 6.0301 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5355 2.00000 2 -28.5355 2.00000 3 -26.3353 2.00000 4 -26.3353 2.00000 5 -25.6738 2.00000 6 -25.6738 2.00000 7 -25.5478 2.00000 8 -25.5478 2.00000 9 -25.2297 2.00000 10 -25.2297 2.00000 11 -25.0896 2.00000 12 -25.0896 2.00000 13 -24.6241 2.00000 14 -24.6241 2.00000 15 -24.4423 2.00000 16 -24.4423 2.00000 17 -24.4017 2.00000 18 -24.4017 2.00000 19 -24.3334 2.00000 20 -24.3334 2.00000 21 -24.0885 2.00000 22 -24.0885 2.00000 23 -23.3088 2.00000 24 -23.3088 2.00000 25 -23.1843 2.00000 26 -23.1843 2.00000 27 -22.1909 2.00000 28 -22.1909 2.00000 29 -21.8336 2.00000 30 -21.8336 2.00000 31 -21.6077 2.00000 32 -21.6077 2.00000 33 -21.2605 2.00000 34 -21.2605 2.00000 35 -20.3641 2.00000 36 -20.3641 2.00000 37 -20.2857 2.00000 38 -20.2857 2.00000 39 -20.0828 2.00000 40 -20.0828 2.00000 41 -14.6998 2.00000 42 -14.6998 2.00000 43 -14.1912 2.00000 44 -14.1912 2.00000 45 -13.6343 2.00000 46 -13.6343 2.00000 47 -13.4550 2.00000 48 -13.4550 2.00000 49 -12.9099 2.00000 50 -12.9099 2.00000 51 -12.8189 2.00000 52 -12.8189 2.00000 53 -12.6349 2.00000 54 -12.6349 2.00000 55 -11.9140 2.00000 56 -11.9140 2.00000 57 -11.6586 2.00000 58 -11.6586 2.00000 59 -11.4925 2.00000 60 -11.4925 2.00000 61 -11.2856 2.00000 62 -11.2856 2.00000 63 -10.9480 2.00000 64 -10.9480 2.00000 65 -10.7968 2.00000 66 -10.7968 2.00000 67 -10.7611 2.00000 68 -10.7611 2.00000 69 -10.5680 2.00000 70 -10.5680 2.00000 71 -10.3068 2.00000 72 -10.3068 2.00000 73 -10.0974 2.00000 74 -10.0974 2.00000 75 -10.0308 2.00000 76 -10.0308 2.00000 77 -9.8394 2.00000 78 -9.8394 2.00000 79 -9.7356 2.00000 80 -9.7356 2.00000 81 -9.6949 2.00000 82 -9.6949 2.00000 83 -9.5847 2.00000 84 -9.5847 2.00000 85 -9.0055 2.00000 86 -9.0055 2.00000 87 -8.7074 2.00000 88 -8.7074 2.00000 89 -8.5103 2.00000 90 -8.5103 2.00000 91 -8.4562 2.00000 92 -8.4562 2.00000 93 -8.3237 2.00000 94 -8.3237 2.00000 95 -8.1667 2.00000 96 -8.1667 2.00000 97 -8.1117 2.00000 98 -8.1117 2.00000 99 -8.0259 2.00000 100 -8.0259 2.00000 101 -7.9657 2.00000 102 -7.9657 2.00000 103 -7.8565 2.00000 104 -7.8565 2.00000 105 -7.7671 2.00000 106 -7.7671 2.00000 107 -7.7361 2.00000 108 -7.7361 2.00000 109 -7.5880 2.00000 110 -7.5880 2.00000 111 -7.4956 2.00000 112 -7.4956 2.00000 113 -7.4657 2.00000 114 -7.4657 2.00000 115 -7.1103 2.00000 116 -7.1103 2.00000 117 -6.8837 2.00000 118 -6.8837 2.00000 119 -6.7125 2.00000 120 -6.7125 2.00000 121 -6.6957 2.00000 122 -6.6957 2.00000 123 -6.4549 2.00000 124 -6.4549 2.00000 125 -6.3214 2.00000 126 -6.3214 2.00000 127 -6.2188 2.00000 128 -6.2188 2.00000 129 -6.1696 2.00000 130 -6.1696 2.00000 131 -6.0296 2.00000 132 -6.0296 2.00000 133 -5.3422 2.00000 134 -5.3422 2.00000 135 -5.2788 2.00000 136 -5.2788 2.00000 137 -5.0506 2.00000 138 -5.0506 2.00000 139 -4.8181 2.00000 140 -4.8181 2.00000 141 -4.5042 2.00000 142 -4.5042 2.00000 143 -4.3463 2.00000 144 -4.3463 2.00000 145 -4.2796 2.00000 146 -4.2796 2.00000 147 -3.9501 2.00000 148 -3.9501 2.00000 149 -3.7898 2.00000 150 -3.7898 2.00000 151 -3.7379 2.00000 152 -3.7379 2.00000 153 -3.4944 2.00000 154 -3.4944 2.00000 155 -2.4469 2.00000 156 -2.4469 2.00000 157 -2.2204 2.00000 158 -2.2204 2.00000 159 -1.9646 2.00000 160 -1.9646 2.00000 161 -1.0617 0.00000 162 -1.0617 0.00000 163 0.4153 0.00000 164 0.4153 0.00000 165 1.2435 0.00000 166 1.2435 0.00000 167 1.5845 0.00000 168 1.5845 0.00000 169 1.9327 0.00000 170 1.9327 0.00000 171 2.1779 0.00000 172 2.1779 0.00000 173 2.4974 0.00000 174 2.4974 0.00000 175 2.6486 0.00000 176 2.6486 0.00000 177 2.9067 0.00000 178 2.9067 0.00000 179 3.0018 0.00000 180 3.0018 0.00000 181 3.1057 0.00000 182 3.1057 0.00000 183 3.2260 0.00000 184 3.2260 0.00000 185 3.4528 0.00000 186 3.4528 0.00000 187 3.5926 0.00000 188 3.5926 0.00000 189 3.7086 0.00000 190 3.7086 0.00000 191 3.9210 0.00000 192 3.9210 0.00000 193 4.2763 0.00000 194 4.2763 0.00000 195 4.3789 0.00000 196 4.3789 0.00000 197 4.4914 0.00000 198 4.4914 0.00000 199 4.6125 0.00000 200 4.6125 0.00000 201 4.7935 0.00000 202 4.7935 0.00000 203 4.9308 0.00000 204 4.9308 0.00000 205 4.9962 0.00000 206 4.9962 0.00000 207 5.2093 0.00000 208 5.2093 0.00000 209 5.2413 0.00000 210 5.2413 0.00000 211 5.4486 0.00000 212 5.4486 0.00000 213 5.5201 0.00000 214 5.5201 0.00000 215 5.6136 0.00000 216 5.6136 0.00000 217 5.7239 0.00000 218 5.7239 0.00000 219 5.8459 0.00000 220 5.8459 0.00000 221 5.9178 0.00000 222 5.9178 0.00000 223 5.9817 0.00000 224 5.9817 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5335 2.00000 2 -28.5332 2.00000 3 -26.3360 2.00000 4 -26.3337 2.00000 5 -25.6684 2.00000 6 -25.6532 2.00000 7 -25.5735 2.00000 8 -25.5626 2.00000 9 -25.2237 2.00000 10 -25.2102 2.00000 11 -25.1079 2.00000 12 -25.1070 2.00000 13 -24.6919 2.00000 14 -24.6881 2.00000 15 -24.4493 2.00000 16 -24.4422 2.00000 17 -24.4405 2.00000 18 -24.4343 2.00000 19 -24.2146 2.00000 20 -24.2140 2.00000 21 -24.0831 2.00000 22 -24.0792 2.00000 23 -23.3168 2.00000 24 -23.3027 2.00000 25 -23.1853 2.00000 26 -23.1832 2.00000 27 -22.1894 2.00000 28 -22.1859 2.00000 29 -21.8755 2.00000 30 -21.8634 2.00000 31 -21.5918 2.00000 32 -21.5608 2.00000 33 -21.2799 2.00000 34 -21.2262 2.00000 35 -20.3803 2.00000 36 -20.3454 2.00000 37 -20.3007 2.00000 38 -20.3005 2.00000 39 -20.1018 2.00000 40 -20.0502 2.00000 41 -14.7685 2.00000 42 -14.7258 2.00000 43 -14.1995 2.00000 44 -14.1828 2.00000 45 -13.7476 2.00000 46 -13.7350 2.00000 47 -13.4270 2.00000 48 -13.3691 2.00000 49 -13.0984 2.00000 50 -13.0550 2.00000 51 -12.8157 2.00000 52 -12.7534 2.00000 53 -12.5484 2.00000 54 -12.5433 2.00000 55 -11.8668 2.00000 56 -11.7817 2.00000 57 -11.6919 2.00000 58 -11.6629 2.00000 59 -11.4593 2.00000 60 -11.3208 2.00000 61 -11.3076 2.00000 62 -11.1509 2.00000 63 -10.9923 2.00000 64 -10.9137 2.00000 65 -10.8324 2.00000 66 -10.8209 2.00000 67 -10.7773 2.00000 68 -10.6688 2.00000 69 -10.6018 2.00000 70 -10.4398 2.00000 71 -10.2541 2.00000 72 -10.2250 2.00000 73 -10.0926 2.00000 74 -10.0867 2.00000 75 -10.0410 2.00000 76 -9.9975 2.00000 77 -9.9851 2.00000 78 -9.9519 2.00000 79 -9.7243 2.00000 80 -9.6902 2.00000 81 -9.6895 2.00000 82 -9.6771 2.00000 83 -9.5535 2.00000 84 -9.5413 2.00000 85 -9.0873 2.00000 86 -9.0377 2.00000 87 -8.7557 2.00000 88 -8.7495 2.00000 89 -8.6241 2.00000 90 -8.5568 2.00000 91 -8.3877 2.00000 92 -8.3606 2.00000 93 -8.2973 2.00000 94 -8.2927 2.00000 95 -8.1860 2.00000 96 -8.1795 2.00000 97 -8.1141 2.00000 98 -8.1140 2.00000 99 -8.0804 2.00000 100 -8.0595 2.00000 101 -7.9961 2.00000 102 -7.9824 2.00000 103 -7.8876 2.00000 104 -7.8588 2.00000 105 -7.7815 2.00000 106 -7.7640 2.00000 107 -7.6770 2.00000 108 -7.6625 2.00000 109 -7.6092 2.00000 110 -7.5733 2.00000 111 -7.5687 2.00000 112 -7.4873 2.00000 113 -7.4702 2.00000 114 -7.4212 2.00000 115 -7.1960 2.00000 116 -7.0469 2.00000 117 -6.9961 2.00000 118 -6.7715 2.00000 119 -6.7469 2.00000 120 -6.7285 2.00000 121 -6.6951 2.00000 122 -6.6520 2.00000 123 -6.4773 2.00000 124 -6.3924 2.00000 125 -6.3660 2.00000 126 -6.2939 2.00000 127 -6.2835 2.00000 128 -6.2336 2.00000 129 -6.1901 2.00000 130 -6.1815 2.00000 131 -6.0914 2.00000 132 -6.0855 2.00000 133 -5.4408 2.00000 134 -5.3531 2.00000 135 -5.3052 2.00000 136 -5.2158 2.00000 137 -5.0422 2.00000 138 -4.9933 2.00000 139 -4.8642 2.00000 140 -4.8430 2.00000 141 -4.5505 2.00000 142 -4.4465 2.00000 143 -4.4114 2.00000 144 -4.3464 2.00000 145 -4.2718 2.00000 146 -4.2506 2.00000 147 -3.9605 2.00000 148 -3.9477 2.00000 149 -3.8398 2.00000 150 -3.7624 2.00000 151 -3.7329 2.00000 152 -3.7269 2.00000 153 -3.5046 2.00000 154 -3.4590 2.00000 155 -2.4665 2.00000 156 -2.4273 2.00000 157 -2.2524 2.00000 158 -2.1773 2.00000 159 -1.9737 2.00000 160 -1.9550 2.00000 161 -0.8609 0.00000 162 -0.7334 0.00000 163 0.2457 0.00000 164 0.3221 0.00000 165 0.9651 0.00000 166 1.0828 0.00000 167 1.5360 0.00000 168 1.7000 0.00000 169 2.0624 0.00000 170 2.1037 0.00000 171 2.2091 0.00000 172 2.3013 0.00000 173 2.4580 0.00000 174 2.5744 0.00000 175 2.6717 0.00000 176 2.6744 0.00000 177 2.8208 0.00000 178 2.9280 0.00000 179 3.0164 0.00000 180 3.1211 0.00000 181 3.1385 0.00000 182 3.1762 0.00000 183 3.2536 0.00000 184 3.2716 0.00000 185 3.3401 0.00000 186 3.4519 0.00000 187 3.5639 0.00000 188 3.6010 0.00000 189 3.7057 0.00000 190 3.7063 0.00000 191 3.9103 0.00000 192 3.9273 0.00000 193 4.1625 0.00000 194 4.1633 0.00000 195 4.3150 0.00000 196 4.4016 0.00000 197 4.4986 0.00000 198 4.5138 0.00000 199 4.6687 0.00000 200 4.6822 0.00000 201 4.7960 0.00000 202 4.8418 0.00000 203 4.8423 0.00000 204 4.9663 0.00000 205 4.9792 0.00000 206 5.0079 0.00000 207 5.0626 0.00000 208 5.1857 0.00000 209 5.2436 0.00000 210 5.3429 0.00000 211 5.4077 0.00000 212 5.4807 0.00000 213 5.5920 0.00000 214 5.6022 0.00000 215 5.6409 0.00000 216 5.6526 0.00000 217 5.6943 0.00000 218 5.7073 0.00000 219 5.7578 0.00000 220 5.8407 0.00000 221 5.8713 0.00000 222 5.8936 0.00000 223 5.9386 0.00000 224 5.9935 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.011 -0.006 -0.008 0.024 -0.013 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.011 -0.043 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.022 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.093 0.009 0.004 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.020 -0.002 0.004 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.017 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.005 0.044 -0.010 0.022 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288966 Edisp (eV): -5.32777 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79060.21288 79478.33314-85994.97345 -395.56586 380.37833 324.91109 Hartree 83843.72659 84179.23154-78227.41976 -203.91208 184.34303 188.65704 E(xc) -1470.73826 -1470.06320 -1473.70040 -0.95054 1.03859 0.89166 Local ************************159857.85710 563.02138 -525.45926 -485.88735 n-local -842.99964 -835.15077 -857.04754 -2.77017 0.77518 0.95937 augment 207.42468 208.52336 219.89471 2.31604 -2.56252 -1.68917 Kinetic 6073.19275 6075.13212 6265.37641 38.08935 -38.43562 -28.73033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75556 -6.53742 -5.89243 0.09575 -0.09849 -0.00863 ------------------------------------------------------------------------------------- Total 3.35366 0.46616 -3.16671 0.32386 -0.02076 -0.89632 in kB 2.89489 0.40239 -2.73351 0.27956 -0.01792 -0.77370 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+01 0.654E+00 0.146E+03 -.293E+01 -.237E+00 -.148E+03 -.729E+00 -.420E+00 0.147E+01 -.213E-04 -.162E-03 -.353E-04 0.362E+01 0.654E+00 0.146E+03 -.293E+01 -.237E+00 -.148E+03 -.729E+00 -.420E+00 0.147E+01 -.213E-04 -.162E-03 -.353E-04 -.538E+00 0.111E+01 -.281E+03 0.316E+00 -.171E+01 0.280E+03 0.212E+00 0.614E+00 0.112E+01 -.293E-03 0.134E-03 -.218E-02 -.538E+00 0.111E+01 -.281E+03 0.316E+00 -.171E+01 0.280E+03 0.212E+00 0.614E+00 0.112E+01 -.293E-03 0.134E-03 -.218E-02 -.750E+01 -.616E+01 -.291E+03 0.632E+01 0.774E+01 0.285E+03 0.115E+01 -.152E+01 0.592E+01 0.973E-03 -.564E-03 -.417E-02 0.439E+01 0.260E+01 0.993E+03 -.561E+01 -.553E+01 -.999E+03 0.124E+01 0.294E+01 0.605E+01 -.236E-02 0.798E-03 -.847E-03 -.750E+01 -.616E+01 -.291E+03 0.632E+01 0.774E+01 0.285E+03 0.115E+01 -.152E+01 0.592E+01 0.973E-03 -.564E-03 -.417E-02 0.439E+01 0.260E+01 0.993E+03 -.561E+01 -.553E+01 -.999E+03 0.124E+01 0.294E+01 0.605E+01 -.236E-02 0.798E-03 -.847E-03 -.188E+03 0.111E+03 -.182E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.221E+02 0.978E+01 -.290E-02 -.462E-05 -.265E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 0.165E-02 0.290E-03 -.337E-03 -.188E+03 0.111E+03 -.182E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.221E+02 0.978E+01 -.290E-02 -.462E-05 -.265E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.190E+02 0.165E-02 0.290E-03 -.337E-03 -.123E+02 -.870E+02 -.865E+03 0.139E+02 0.975E+02 0.896E+03 -.160E+01 -.105E+02 -.305E+02 -.167E-02 -.439E-03 -.407E-02 -.161E+02 0.234E+03 0.125E+04 0.194E+02 -.276E+03 -.129E+04 -.324E+01 0.422E+02 0.329E+02 0.534E-02 -.213E-02 0.156E-02 -.123E+02 -.870E+02 -.865E+03 0.139E+02 0.975E+02 0.896E+03 -.160E+01 -.105E+02 -.305E+02 -.167E-02 -.439E-03 -.407E-02 -.161E+02 0.234E+03 0.125E+04 0.194E+02 -.276E+03 -.129E+04 -.324E+01 0.422E+02 0.329E+02 0.534E-02 -.213E-02 0.156E-02 0.326E+01 -.206E+03 0.284E+02 -.460E+01 0.247E+03 -.586E+02 0.133E+01 -.413E+02 0.302E+02 0.280E-03 0.138E-02 -.113E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.495E+01 0.133E+02 -.295E+02 0.308E-02 -.833E-03 0.105E-02 0.326E+01 -.206E+03 0.284E+02 -.460E+01 0.247E+03 -.586E+02 0.133E+01 -.413E+02 0.302E+02 0.280E-03 0.138E-02 -.113E-02 0.610E+02 0.989E+02 0.480E+03 -.660E+02 -.112E+03 -.450E+03 0.495E+01 0.133E+02 -.295E+02 0.308E-02 -.833E-03 0.105E-02 0.176E+03 0.142E+03 -.229E+03 -.211E+03 -.169E+03 0.221E+03 0.345E+02 0.263E+02 0.854E+01 -.828E-03 0.250E-02 -.570E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.726E+01 0.280E-02 -.752E-03 0.188E-02 0.176E+03 0.142E+03 -.229E+03 -.211E+03 -.169E+03 0.221E+03 0.345E+02 0.263E+02 0.854E+01 -.828E-03 0.250E-02 -.570E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.199E+02 0.726E+01 0.280E-02 -.752E-03 0.188E-02 -.899E+01 -.167E+02 0.199E+03 -.464E+01 0.108E+02 -.235E+03 0.136E+02 0.592E+01 0.356E+02 0.322E-02 -.899E-03 -.122E-02 0.181E+02 0.298E+02 0.598E+03 -.902E+01 -.412E+02 -.571E+03 -.905E+01 0.114E+02 -.268E+02 0.189E-02 -.210E-02 -.458E-03 -.899E+01 -.167E+02 0.199E+03 -.464E+01 0.108E+02 -.235E+03 0.136E+02 0.592E+01 0.356E+02 0.322E-02 -.899E-03 -.122E-02 0.181E+02 0.298E+02 0.598E+03 -.902E+01 -.412E+02 -.571E+03 -.905E+01 0.114E+02 -.268E+02 0.189E-02 -.210E-02 -.458E-03 -.344E+02 0.396E+02 0.940E+02 0.699E+02 -.504E+02 -.740E+02 -.356E+02 0.108E+02 -.200E+02 0.374E-02 -.861E-02 0.572E-04 0.459E+02 -.551E+02 0.740E+03 -.692E+02 0.630E+02 -.730E+03 0.233E+02 -.791E+01 -.107E+02 0.248E-02 0.292E-02 -.661E-03 -.344E+02 0.396E+02 0.940E+02 0.699E+02 -.504E+02 -.740E+02 -.356E+02 0.108E+02 -.200E+02 0.374E-02 -.861E-02 0.572E-04 0.459E+02 -.551E+02 0.740E+03 -.692E+02 0.630E+02 -.730E+03 0.233E+02 -.791E+01 -.107E+02 0.248E-02 0.292E-02 -.661E-03 0.539E+02 -.283E+02 0.174E+03 -.749E+02 0.383E+02 -.144E+03 0.210E+02 -.101E+02 -.305E+02 0.340E-02 0.408E-02 -.268E-03 -.573E+02 -.100E+02 0.516E+03 0.434E+02 -.309E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.411E-03 -.621E-03 0.230E-02 0.539E+02 -.283E+02 0.174E+03 -.749E+02 0.383E+02 -.144E+03 0.210E+02 -.101E+02 -.305E+02 0.340E-02 0.408E-02 -.268E-03 -.573E+02 -.100E+02 0.516E+03 0.434E+02 -.309E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.411E-03 -.621E-03 0.230E-02 0.166E+01 -.765E+01 -.760E+03 -.194E+02 0.937E+01 0.788E+03 0.178E+02 -.166E+01 -.281E+02 0.169E-03 -.142E-02 -.667E-02 0.349E+02 0.638E+01 -.109E+04 -.559E+02 0.957E+01 0.112E+04 0.210E+02 -.160E+02 -.281E+02 -.346E-02 -.245E-02 -.664E-02 0.166E+01 -.765E+01 -.760E+03 -.194E+02 0.937E+01 0.788E+03 0.178E+02 -.166E+01 -.281E+02 0.169E-03 -.142E-02 -.667E-02 0.349E+02 0.638E+01 -.109E+04 -.559E+02 0.957E+01 0.112E+04 0.210E+02 -.160E+02 -.281E+02 -.346E-02 -.245E-02 -.664E-02 0.266E+01 0.139E+00 -.782E+03 0.141E+02 0.268E+01 0.809E+03 -.168E+02 -.280E+01 -.267E+02 -.320E-02 -.826E-03 -.630E-02 -.340E+02 0.100E+02 -.108E+04 0.558E+02 0.762E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.545E-02 0.318E-02 -.656E-02 0.266E+01 0.139E+00 -.782E+03 0.141E+02 0.268E+01 0.809E+03 -.168E+02 -.280E+01 -.267E+02 -.320E-02 -.826E-03 -.630E-02 -.340E+02 0.100E+02 -.108E+04 0.558E+02 0.762E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.545E-02 0.318E-02 -.656E-02 -.344E+02 -.270E+02 -.110E+04 0.623E+02 0.285E+02 0.107E+04 -.280E+02 -.145E+01 0.315E+02 -.814E-02 0.440E-02 -.597E-02 0.551E+01 -.756E+01 -.395E+03 -.424E+01 0.229E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.288E-02 0.121E-02 -.588E-02 -.344E+02 -.270E+02 -.110E+04 0.623E+02 0.285E+02 0.107E+04 -.280E+02 -.145E+01 0.315E+02 -.814E-02 0.440E-02 -.597E-02 0.551E+01 -.756E+01 -.395E+03 -.424E+01 0.229E+02 0.419E+03 -.128E+01 -.154E+02 -.248E+02 -.288E-02 0.121E-02 -.588E-02 0.114E+02 -.530E+02 -.238E+02 -.133E+02 0.593E+02 0.288E+02 0.195E+01 -.634E+01 -.501E+01 0.816E-04 -.128E-04 -.260E-03 0.198E+01 0.122E+02 0.173E+03 -.242E+00 -.150E+02 -.178E+03 -.173E+01 0.285E+01 0.445E+01 0.633E-04 -.121E-03 -.954E-04 0.114E+02 -.530E+02 -.238E+02 -.133E+02 0.593E+02 0.288E+02 0.195E+01 -.634E+01 -.501E+01 0.816E-04 -.128E-04 -.260E-03 0.198E+01 0.122E+02 0.173E+03 -.242E+00 -.150E+02 -.178E+03 -.173E+01 0.285E+01 0.445E+01 0.633E-04 -.121E-03 -.954E-04 -.488E+02 0.304E+02 -.616E+01 0.549E+02 -.348E+02 0.965E+01 -.607E+01 0.440E+01 -.346E+01 -.224E-03 0.111E-03 -.400E-03 0.414E+02 -.240E+02 0.137E+03 -.468E+02 0.291E+02 -.140E+03 0.541E+01 -.510E+01 0.236E+01 0.945E-04 -.138E-03 -.308E-04 -.488E+02 0.304E+02 -.616E+01 0.549E+02 -.348E+02 0.965E+01 -.607E+01 0.440E+01 -.346E+01 -.224E-03 0.111E-03 -.400E-03 0.414E+02 -.240E+02 0.137E+03 -.468E+02 0.291E+02 -.140E+03 0.541E+01 -.510E+01 0.236E+01 0.945E-04 -.138E-03 -.308E-04 0.566E+02 0.497E+02 0.594E+02 -.626E+02 -.546E+02 -.625E+02 0.599E+01 0.490E+01 0.310E+01 0.146E-03 -.514E-03 -.156E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.394E+00 -.313E-03 -.891E-04 -.468E-04 0.566E+02 0.497E+02 0.594E+02 -.626E+02 -.546E+02 -.625E+02 0.599E+01 0.490E+01 0.310E+01 0.146E-03 -.514E-03 -.156E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.394E+00 -.313E-03 -.891E-04 -.468E-04 0.258E+02 -.595E+02 0.218E+02 -.287E+02 0.669E+02 -.223E+02 0.287E+01 -.742E+01 0.513E+00 -.511E-04 0.338E-03 -.154E-03 -.939E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.649E+00 0.555E+01 0.467E+01 -.723E-05 0.294E-03 0.654E-04 0.258E+02 -.595E+02 0.218E+02 -.287E+02 0.669E+02 -.223E+02 0.287E+01 -.742E+01 0.513E+00 -.511E-04 0.338E-03 -.154E-03 -.939E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.649E+00 0.555E+01 0.467E+01 -.723E-05 0.294E-03 0.654E-04 -.689E+02 -.173E+02 0.722E+02 0.762E+02 0.184E+02 -.751E+02 -.735E+01 -.113E+01 0.291E+01 -.190E-03 0.175E-03 0.871E-04 0.258E+00 -.251E+01 0.160E+03 -.352E+01 0.305E+01 -.165E+03 0.328E+01 -.526E+00 0.462E+01 -.169E-05 -.366E-04 0.334E-04 -.689E+02 -.173E+02 0.722E+02 0.762E+02 0.184E+02 -.751E+02 -.735E+01 -.113E+01 0.291E+01 -.190E-03 0.175E-03 0.871E-04 0.258E+00 -.251E+01 0.160E+03 -.352E+01 0.305E+01 -.165E+03 0.328E+01 -.526E+00 0.462E+01 -.169E-05 -.366E-04 0.334E-04 0.295E+02 0.269E+02 0.820E+02 -.316E+02 -.308E+02 -.858E+02 0.214E+01 0.385E+01 0.380E+01 -.379E-04 0.209E-03 -.920E-04 -.602E+02 -.338E+02 0.114E+03 0.670E+02 0.377E+02 -.115E+03 -.684E+01 -.391E+01 0.160E+01 0.308E-03 0.155E-03 0.534E-04 0.295E+02 0.269E+02 0.820E+02 -.316E+02 -.308E+02 -.858E+02 0.214E+01 0.385E+01 0.380E+01 -.379E-04 0.209E-03 -.920E-04 -.602E+02 -.338E+02 0.114E+03 0.670E+02 0.377E+02 -.115E+03 -.684E+01 -.391E+01 0.160E+01 0.308E-03 0.155E-03 0.534E-04 0.281E+01 -.210E+02 -.409E+02 -.397E+01 0.252E+02 0.352E+02 0.119E+01 -.426E+01 0.567E+01 -.720E-04 0.120E-03 -.105E-02 0.160E+02 0.619E+02 -.147E+03 -.163E+02 -.691E+02 0.144E+03 0.284E+00 0.712E+01 0.259E+01 -.155E-04 -.281E-03 -.105E-02 0.281E+01 -.210E+02 -.409E+02 -.397E+01 0.252E+02 0.352E+02 0.119E+01 -.426E+01 0.567E+01 -.720E-04 0.120E-03 -.105E-02 0.160E+02 0.619E+02 -.147E+03 -.163E+02 -.691E+02 0.144E+03 0.284E+00 0.712E+01 0.259E+01 -.155E-04 -.281E-03 -.105E-02 -.496E+02 0.137E+02 -.105E+03 0.559E+02 -.177E+02 0.104E+03 -.626E+01 0.399E+01 0.137E+01 0.181E-04 0.164E-05 -.105E-02 -.510E+02 -.205E+02 -.150E+03 0.573E+02 0.230E+02 0.147E+03 -.632E+01 -.249E+01 0.306E+01 0.372E-03 0.389E-04 -.126E-02 -.496E+02 0.137E+02 -.105E+03 0.559E+02 -.177E+02 0.104E+03 -.626E+01 0.399E+01 0.137E+01 0.181E-04 0.164E-05 -.105E-02 -.510E+02 -.205E+02 -.150E+03 0.573E+02 0.230E+02 0.147E+03 -.632E+01 -.249E+01 0.306E+01 0.372E-03 0.389E-04 -.126E-02 0.477E+02 0.156E+02 -.106E+03 -.537E+02 -.197E+02 0.104E+03 0.601E+01 0.403E+01 0.149E+01 0.223E-03 0.923E-04 -.874E-03 0.514E+02 -.174E+02 -.147E+03 -.580E+02 0.197E+02 0.143E+03 0.648E+01 -.233E+01 0.321E+01 0.168E-03 -.145E-04 -.871E-03 0.477E+02 0.156E+02 -.106E+03 -.537E+02 -.197E+02 0.104E+03 0.601E+01 0.403E+01 0.149E+01 0.223E-03 0.923E-04 -.874E-03 0.514E+02 -.174E+02 -.147E+03 -.580E+02 0.197E+02 0.143E+03 0.648E+01 -.233E+01 0.321E+01 0.168E-03 -.145E-04 -.871E-03 -.297E+01 -.137E+02 -.470E+02 0.406E+01 0.175E+02 0.417E+02 -.112E+01 -.378E+01 0.526E+01 -.727E-04 -.231E-03 -.757E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.109E+00 0.748E+01 0.207E+01 -.304E-03 0.117E-03 -.108E-02 -.297E+01 -.137E+02 -.470E+02 0.406E+01 0.175E+02 0.417E+02 -.112E+01 -.378E+01 0.526E+01 -.727E-04 -.231E-03 -.757E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.109E+00 0.748E+01 0.207E+01 -.304E-03 0.117E-03 -.108E-02 0.547E+02 -.602E+02 -.206E+03 -.603E+02 0.663E+02 0.208E+03 0.559E+01 -.606E+01 -.164E+01 0.252E-05 -.247E-03 -.821E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.740E+00 0.666E+01 0.159E+01 0.406E+01 -.497E-04 0.114E-03 -.658E-03 0.547E+02 -.602E+02 -.206E+03 -.603E+02 0.663E+02 0.208E+03 0.559E+01 -.606E+01 -.164E+01 0.252E-05 -.247E-03 -.821E-03 0.389E+02 0.111E+02 -.335E+01 -.455E+02 -.127E+02 -.740E+00 0.666E+01 0.159E+01 0.406E+01 -.497E-04 0.114E-03 -.658E-03 -.101E+01 0.527E+02 -.247E+03 0.108E+01 -.584E+02 0.254E+03 -.957E-01 0.569E+01 -.627E+01 -.231E-03 0.720E-04 -.451E-03 -.333E+02 0.221E+02 -.596E+01 0.397E+02 -.248E+02 0.205E+01 -.634E+01 0.269E+01 0.387E+01 -.614E-04 0.718E-04 -.766E-03 -.101E+01 0.527E+02 -.247E+03 0.108E+01 -.584E+02 0.254E+03 -.957E-01 0.569E+01 -.627E+01 -.231E-03 0.720E-04 -.451E-03 -.333E+02 0.221E+02 -.596E+01 0.397E+02 -.248E+02 0.205E+01 -.634E+01 0.269E+01 0.387E+01 -.614E-04 0.718E-04 -.766E-03 ----------------------------------------------------------------------------------------------- 0.332E+01 0.329E+02 0.151E+03 -.441E-12 0.746E-13 -.206E-11 -.331E+01 -.329E+02 -.151E+03 -.383E-02 -.144E-02 -.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17859 -0.14290 15.13822 -0.032044 0.011456 0.027598 3.42665 4.80739 15.13822 -0.032044 0.011456 0.027598 6.91986 9.13791 21.22035 -0.014848 0.009178 0.007431 3.31462 4.18762 21.22035 -0.014848 0.009178 0.007431 3.22838 8.19346 19.01001 -0.021216 0.065624 0.045073 3.86621 1.50640 12.63869 0.009813 0.017280 0.019758 6.83362 3.24317 19.01001 -0.021216 0.065624 0.045073 0.26098 6.45669 12.63869 0.009813 0.017280 0.019758 0.86298 2.45001 18.79135 0.044145 -0.039023 -0.008931 6.37187 7.38976 12.31036 0.034554 -0.024580 -0.003709 4.46822 7.40031 18.79135 0.044145 -0.039023 -0.008931 2.76664 2.43946 12.31036 0.034554 -0.024580 -0.003709 3.30451 8.72792 20.48799 -0.012821 0.002405 -0.021879 3.95814 0.34534 11.78808 0.006350 0.017591 0.008865 6.90975 3.77762 20.48799 -0.012821 0.002405 -0.021879 0.35290 5.29564 11.78808 0.006350 0.017591 0.008865 3.11627 9.35264 18.15373 -0.010559 -0.003364 -0.010261 3.61591 0.99243 14.11004 0.008034 0.023136 -0.012133 6.72151 4.40234 18.15373 -0.010559 -0.003364 -0.010261 0.01067 5.94273 14.11004 0.008034 0.023136 -0.012133 2.05831 7.28725 18.93532 -0.002357 -0.002157 -0.017143 5.16696 2.27873 12.71715 -0.055653 -0.029251 -0.007436 5.66354 2.33696 18.93532 -0.002357 -0.002157 -0.017143 1.56172 7.22902 12.71715 -0.055653 -0.029251 -0.007436 1.15088 0.62134 16.57517 -0.015690 0.040764 0.012158 5.46346 8.77332 14.21280 0.038268 -0.043296 -0.018840 4.75612 5.57164 16.57517 -0.015690 0.040764 0.012158 1.85823 3.82302 14.21280 0.038268 -0.043296 -0.018840 1.88322 5.11992 16.64661 -0.015093 0.025902 -0.001356 4.92670 4.61459 13.87298 0.001678 -0.007284 -0.010626 5.48846 0.16963 16.64661 -0.015093 0.025902 -0.001356 1.32147 9.56488 13.87298 0.001678 -0.007284 -0.010626 0.55645 7.72706 15.88452 0.000887 -0.030000 -0.035314 6.72892 1.88184 14.66640 0.045719 -0.004972 0.029156 4.16169 2.77676 15.88452 0.000887 -0.030000 -0.035314 3.12368 6.83214 14.66640 0.045719 -0.004972 0.029156 1.24436 0.57937 20.65549 -0.032367 0.048196 0.016045 1.21912 7.87380 21.99076 0.007077 -0.012493 -0.007193 4.84960 5.52967 20.65549 -0.032367 0.048196 0.016045 4.82436 2.92351 21.99076 0.007077 -0.012493 -0.007193 1.74217 5.50551 20.74648 0.000155 0.007084 -0.005777 1.81285 2.92142 21.97879 0.023263 -0.046284 -0.009241 5.34741 0.55521 20.74648 0.000155 0.007084 -0.005777 5.41809 7.87172 21.97879 0.023263 -0.046284 -0.009241 3.38167 5.14361 23.14283 -0.011414 0.018187 -0.025152 3.28507 3.39268 19.38526 -0.019326 -0.002466 0.006953 6.98691 0.19332 23.14283 -0.011414 0.018187 -0.025152 6.89030 8.34298 19.38526 -0.019326 -0.002466 0.006953 0.93428 1.35422 17.17981 0.013148 -0.035138 -0.027990 5.79619 8.23758 13.37720 0.013881 -0.004986 0.021703 4.53952 6.30452 17.17981 0.013148 -0.035138 -0.027990 2.19096 3.28729 13.37720 0.013881 -0.004986 0.021703 1.86503 0.11241 17.00496 0.021747 -0.009018 0.006335 4.78225 9.42292 13.90492 -0.033820 0.043874 -0.005588 5.47026 5.06271 17.00496 0.021747 -0.009018 0.006335 1.17702 4.47262 13.90492 -0.033820 0.043874 -0.005588 1.17006 4.56191 16.28175 0.002750 0.002529 -0.007451 5.78319 5.13158 13.92062 -0.000798 -0.001856 -0.008495 4.77529 9.51220 16.28175 0.002750 0.002529 -0.007451 2.17795 0.18129 13.92062 -0.000798 -0.001856 -0.008495 1.51251 6.03186 16.57234 0.008233 -0.025868 0.002768 5.03062 3.84364 13.24120 0.014550 0.014472 0.001326 5.11775 1.08156 16.57234 0.008233 -0.025868 0.002768 1.42539 8.79393 13.24120 0.014550 0.014472 0.001326 1.46358 7.86217 15.52166 0.009204 0.005880 0.012564 6.12869 1.99072 13.82041 0.008870 0.007737 -0.014237 5.06881 2.91187 15.52166 0.009204 0.005880 0.012564 2.52345 6.94101 13.82041 0.008870 0.007737 -0.014237 0.20307 7.03707 15.18531 0.007184 0.003016 0.024937 0.35287 2.36087 14.45908 -0.034891 -0.015988 0.001953 3.80830 2.08678 15.18531 0.007184 0.003016 0.024937 3.95810 7.31116 14.45908 -0.034891 -0.015988 0.001953 1.08672 1.17200 19.85717 0.018979 -0.003081 0.007209 1.19020 6.94321 21.63827 -0.015006 0.005524 0.005527 4.69196 6.12230 19.85717 0.018979 -0.003081 0.007209 4.79544 1.99291 21.63827 -0.015006 0.005524 0.005527 2.06630 0.05332 20.46172 0.034289 -0.017947 -0.018372 2.06391 8.19796 21.56764 -0.010843 -0.004843 -0.005754 5.67153 5.00362 20.46172 0.034289 -0.017947 -0.018372 5.66915 3.24767 21.56764 -0.010843 -0.004843 -0.005754 0.93255 4.95949 20.53482 -0.009254 0.004033 -0.006145 0.96710 3.21780 21.54725 -0.020784 0.008464 -0.002750 4.53778 0.00919 20.53482 -0.009254 0.004033 -0.006145 4.57234 8.16809 21.54725 -0.020784 0.008464 -0.002750 1.90790 6.09684 19.93050 -0.014519 -0.006420 0.015342 1.82288 1.96999 21.69999 0.001599 0.019672 0.013146 5.51313 1.14655 19.93050 -0.014519 -0.006420 0.015342 5.42811 6.92028 21.69999 0.001599 0.019672 0.013146 2.72354 5.82969 23.35357 0.017106 -0.023479 -0.018195 2.46480 3.18662 18.87866 0.012352 0.000239 0.002693 6.32878 0.87939 23.35357 0.017106 -0.023479 -0.018195 6.07003 8.13691 18.87866 0.012352 0.000239 0.002693 -0.23589 -0.44619 23.87484 -0.022035 -0.001650 0.031695 0.46750 8.00195 18.89745 0.001502 -0.006801 -0.010263 3.36935 4.50411 23.87484 -0.022035 -0.001650 0.031695 4.07273 3.05166 18.89745 0.001502 -0.006801 -0.010263 ----------------------------------------------------------------------------------- total drift: 0.004403 -0.002446 -0.003270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7985637545 eV energy without entropy= -504.7985637545 energy(sigma->0) = -504.79856375 d Force = 0.5597952E-03[-0.161E-03, 0.128E-02] d Energy = 0.5689471E-03-0.915E-05 d Force =-0.1653840E+02[-0.165E+02,-0.165E+02] d Ewald =-0.1653839E+02-0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9099929E-03 (-0.7773408E-01) number of electron 320.0000003 magnetization augmentation part 24.2882603 magnetization free energy = -0.499469874691E+03 energy without entropy= -0.499469874691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1538166E-02 (-0.1676974E-02) number of electron 320.0000003 magnetization augmentation part 24.2877814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 0.9191 free energy = -0.499471412857E+03 energy without entropy= -0.499471412857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7638907E-04 (-0.3633600E-04) number of electron 320.0000003 magnetization augmentation part 24.2882994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 0.9937 1.7796 free energy = -0.499471336468E+03 energy without entropy= -0.499471336468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2649162E-05 (-0.3354919E-04) number of electron 320.0000003 magnetization augmentation part 24.2883994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.0428 0.9392 0.9392 free energy = -0.499471333819E+03 energy without entropy= -0.499471333819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2593002E-05 (-0.6758627E-05) number of electron 320.0000003 magnetization augmentation part 24.2883994 magnetization free energy = -0.499471331226E+03 energy without entropy= -0.499471331226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6430 2 -41.6430 3 -44.6224 4 -44.6224 5-100.0927 6 -96.0536 7-100.0927 8 -96.0536 9 -79.8628 10 -75.7172 11 -79.8628 12 -75.7172 13 -80.1823 14 -75.3232 15 -80.1823 16 -75.3232 17 -79.4299 18 -76.1868 19 -79.4299 20 -76.1868 21 -79.7815 22 -75.9633 23 -79.7815 24 -75.9633 25 -78.5520 26 -77.1164 27 -78.5520 28 -77.1164 29 -78.4759 30 -76.6487 31 -78.4759 32 -76.6487 33 -77.5698 34 -77.3082 35 -77.5698 36 -77.3082 37 -80.7710 38 -80.7379 39 -80.7710 40 -80.7379 41 -80.7169 42 -80.5728 43 -80.7169 44 -80.5728 45 -81.6410 46 -79.9042 47 -81.6410 48 -79.9042 49 -42.4899 50 -39.3918 51 -42.4899 52 -39.3918 53 -42.3233 54 -40.5738 55 -42.3233 56 -40.5738 57 -42.3256 58 -39.8513 59 -42.3256 60 -39.8513 61 -41.9742 62 -39.7663 63 -41.9742 64 -39.7663 65 -41.3944 66 -39.6975 67 -41.3944 68 -39.6975 69 -40.0388 70 -41.0325 71 -40.0388 72 -41.0325 73 -43.7762 74 -44.1666 75 -43.7762 76 -44.1666 77 -44.1537 78 -44.1300 79 -44.1537 80 -44.1300 81 -44.0552 82 -44.0714 83 -44.0552 84 -44.0714 85 -43.4620 86 -44.0586 87 -43.4620 88 -44.0586 89 -45.4771 90 -43.3030 91 -45.4771 92 -43.3030 93 -45.4724 94 -43.2486 95 -45.4724 96 -43.2486 E-fermi : -1.7094 XC(G=0): -4.2424 alpha+bet : -3.1374 Fermi energy: -1.7094128165 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5464 2.00000 2 -28.5284 2.00000 3 -26.3405 2.00000 4 -26.3307 2.00000 5 -25.7276 2.00000 6 -25.6310 2.00000 7 -25.5350 2.00000 8 -25.4510 2.00000 9 -25.4261 2.00000 10 -25.1963 2.00000 11 -25.0789 2.00000 12 -25.0297 2.00000 13 -24.6317 2.00000 14 -24.6254 2.00000 15 -24.4559 2.00000 16 -24.4337 2.00000 17 -24.4111 2.00000 18 -24.3903 2.00000 19 -24.3444 2.00000 20 -24.3297 2.00000 21 -24.1460 2.00000 22 -24.0460 2.00000 23 -23.3253 2.00000 24 -23.2991 2.00000 25 -23.1911 2.00000 26 -23.1871 2.00000 27 -22.1962 2.00000 28 -22.1960 2.00000 29 -21.8395 2.00000 30 -21.8326 2.00000 31 -21.6572 2.00000 32 -21.5761 2.00000 33 -21.3112 2.00000 34 -21.1998 2.00000 35 -20.3961 2.00000 36 -20.3338 2.00000 37 -20.3057 2.00000 38 -20.2756 2.00000 39 -20.1208 2.00000 40 -20.0459 2.00000 41 -14.8454 2.00000 42 -14.4548 2.00000 43 -14.2028 2.00000 44 -14.1781 2.00000 45 -13.8709 2.00000 46 -13.7454 2.00000 47 -13.4864 2.00000 48 -13.1474 2.00000 49 -12.9576 2.00000 50 -12.8451 2.00000 51 -12.8363 2.00000 52 -12.8320 2.00000 53 -12.6086 2.00000 54 -12.5767 2.00000 55 -12.0570 2.00000 56 -11.8611 2.00000 57 -11.7934 2.00000 58 -11.6506 2.00000 59 -11.5972 2.00000 60 -11.3278 2.00000 61 -11.2992 2.00000 62 -11.2336 2.00000 63 -11.0593 2.00000 64 -10.9017 2.00000 65 -10.8351 2.00000 66 -10.7219 2.00000 67 -10.7205 2.00000 68 -10.7125 2.00000 69 -10.5930 2.00000 70 -10.4846 2.00000 71 -10.4043 2.00000 72 -10.2559 2.00000 73 -10.1827 2.00000 74 -10.0634 2.00000 75 -10.0381 2.00000 76 -10.0257 2.00000 77 -9.9908 2.00000 78 -9.7689 2.00000 79 -9.7648 2.00000 80 -9.7531 2.00000 81 -9.7430 2.00000 82 -9.6202 2.00000 83 -9.6148 2.00000 84 -9.4960 2.00000 85 -9.1851 2.00000 86 -8.8897 2.00000 87 -8.7452 2.00000 88 -8.6861 2.00000 89 -8.5206 2.00000 90 -8.4857 2.00000 91 -8.4824 2.00000 92 -8.3629 2.00000 93 -8.3602 2.00000 94 -8.3188 2.00000 95 -8.2222 2.00000 96 -8.1902 2.00000 97 -8.1045 2.00000 98 -8.1036 2.00000 99 -7.9896 2.00000 100 -7.9764 2.00000 101 -7.9155 2.00000 102 -7.9106 2.00000 103 -7.9084 2.00000 104 -7.8552 2.00000 105 -7.8360 2.00000 106 -7.8282 2.00000 107 -7.7626 2.00000 108 -7.7502 2.00000 109 -7.7319 2.00000 110 -7.5333 2.00000 111 -7.5321 2.00000 112 -7.4973 2.00000 113 -7.4683 2.00000 114 -7.3324 2.00000 115 -7.1674 2.00000 116 -6.9614 2.00000 117 -6.8073 2.00000 118 -6.7915 2.00000 119 -6.7893 2.00000 120 -6.7406 2.00000 121 -6.7146 2.00000 122 -6.6815 2.00000 123 -6.5082 2.00000 124 -6.5079 2.00000 125 -6.3492 2.00000 126 -6.3364 2.00000 127 -6.2480 2.00000 128 -6.2434 2.00000 129 -6.1939 2.00000 130 -6.0712 2.00000 131 -6.0547 2.00000 132 -5.9973 2.00000 133 -5.3919 2.00000 134 -5.3491 2.00000 135 -5.3417 2.00000 136 -5.2317 2.00000 137 -5.0731 2.00000 138 -5.0133 2.00000 139 -4.8783 2.00000 140 -4.7770 2.00000 141 -4.5320 2.00000 142 -4.5041 2.00000 143 -4.4495 2.00000 144 -4.3005 2.00000 145 -4.2842 2.00000 146 -4.1779 2.00000 147 -3.9488 2.00000 148 -3.9248 2.00000 149 -3.8208 2.00000 150 -3.8202 2.00000 151 -3.7175 2.00000 152 -3.6980 2.00000 153 -3.5643 2.00000 154 -3.4385 2.00000 155 -2.4849 2.00000 156 -2.4260 2.00000 157 -2.2695 2.00000 158 -2.1665 2.00000 159 -1.9694 2.00000 160 -1.9437 2.00000 161 -1.4892 0.00000 162 -0.2595 0.00000 163 0.0085 0.00000 164 0.3876 0.00000 165 1.0275 0.00000 166 1.2567 0.00000 167 1.5470 0.00000 168 1.8433 0.00000 169 1.9661 0.00000 170 1.9911 0.00000 171 1.9987 0.00000 172 2.2652 0.00000 173 2.4607 0.00000 174 2.4908 0.00000 175 2.6767 0.00000 176 2.7660 0.00000 177 2.8793 0.00000 178 2.9319 0.00000 179 2.9893 0.00000 180 3.0043 0.00000 181 3.0301 0.00000 182 3.1666 0.00000 183 3.2201 0.00000 184 3.3004 0.00000 185 3.4194 0.00000 186 3.4596 0.00000 187 3.5283 0.00000 188 3.7210 0.00000 189 3.7497 0.00000 190 3.8021 0.00000 191 3.8144 0.00000 192 3.9430 0.00000 193 4.1045 0.00000 194 4.1180 0.00000 195 4.1446 0.00000 196 4.2029 0.00000 197 4.2613 0.00000 198 4.4518 0.00000 199 4.4904 0.00000 200 4.5919 0.00000 201 4.7239 0.00000 202 4.9890 0.00000 203 4.9940 0.00000 204 5.0460 0.00000 205 5.1519 0.00000 206 5.2283 0.00000 207 5.2473 0.00000 208 5.2929 0.00000 209 5.3184 0.00000 210 5.3586 0.00000 211 5.4573 0.00000 212 5.5083 0.00000 213 5.5327 0.00000 214 5.5695 0.00000 215 5.6326 0.00000 216 5.6490 0.00000 217 5.7453 0.00000 218 5.7857 0.00000 219 5.8026 0.00000 220 5.8473 0.00000 221 5.8784 0.00000 222 5.9595 0.00000 223 5.9653 0.00000 224 6.0615 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5398 2.00000 2 -28.5307 2.00000 3 -26.3376 2.00000 4 -26.3327 2.00000 5 -25.7090 2.00000 6 -25.6629 2.00000 7 -25.5102 2.00000 8 -25.4701 2.00000 9 -25.3801 2.00000 10 -25.2660 2.00000 11 -25.0710 2.00000 12 -25.0475 2.00000 13 -24.6870 2.00000 14 -24.6752 2.00000 15 -24.4565 2.00000 16 -24.4493 2.00000 17 -24.4420 2.00000 18 -24.4383 2.00000 19 -24.2279 2.00000 20 -24.1998 2.00000 21 -24.1259 2.00000 22 -24.0526 2.00000 23 -23.3205 2.00000 24 -23.3073 2.00000 25 -23.1895 2.00000 26 -23.1876 2.00000 27 -22.1931 2.00000 28 -22.1927 2.00000 29 -21.8709 2.00000 30 -21.8709 2.00000 31 -21.6093 2.00000 32 -21.5691 2.00000 33 -21.2750 2.00000 34 -21.2221 2.00000 35 -20.3776 2.00000 36 -20.3414 2.00000 37 -20.3100 2.00000 38 -20.2998 2.00000 39 -20.0965 2.00000 40 -20.0592 2.00000 41 -14.8184 2.00000 42 -14.6437 2.00000 43 -14.1968 2.00000 44 -14.1839 2.00000 45 -13.8749 2.00000 46 -13.7976 2.00000 47 -13.3440 2.00000 48 -13.2701 2.00000 49 -13.0943 2.00000 50 -13.0486 2.00000 51 -12.7863 2.00000 52 -12.7613 2.00000 53 -12.5700 2.00000 54 -12.5117 2.00000 55 -11.9784 2.00000 56 -11.9368 2.00000 57 -11.6098 2.00000 58 -11.5306 2.00000 59 -11.5060 2.00000 60 -11.2870 2.00000 61 -11.2570 2.00000 62 -11.2494 2.00000 63 -11.0029 2.00000 64 -10.9060 2.00000 65 -10.8367 2.00000 66 -10.7950 2.00000 67 -10.7564 2.00000 68 -10.6521 2.00000 69 -10.5697 2.00000 70 -10.4882 2.00000 71 -10.2970 2.00000 72 -10.2331 2.00000 73 -10.1156 2.00000 74 -10.0863 2.00000 75 -10.0438 2.00000 76 -10.0092 2.00000 77 -9.9811 2.00000 78 -9.9796 2.00000 79 -9.7655 2.00000 80 -9.7563 2.00000 81 -9.6993 2.00000 82 -9.5930 2.00000 83 -9.5631 2.00000 84 -9.4662 2.00000 85 -9.1405 2.00000 86 -8.8992 2.00000 87 -8.8227 2.00000 88 -8.7134 2.00000 89 -8.5827 2.00000 90 -8.5533 2.00000 91 -8.3882 2.00000 92 -8.3585 2.00000 93 -8.3274 2.00000 94 -8.2927 2.00000 95 -8.2204 2.00000 96 -8.1532 2.00000 97 -8.1132 2.00000 98 -8.1130 2.00000 99 -8.0680 2.00000 100 -8.0399 2.00000 101 -8.0213 2.00000 102 -7.9804 2.00000 103 -7.9445 2.00000 104 -7.8409 2.00000 105 -7.8253 2.00000 106 -7.7713 2.00000 107 -7.7650 2.00000 108 -7.7092 2.00000 109 -7.6619 2.00000 110 -7.5597 2.00000 111 -7.5135 2.00000 112 -7.5106 2.00000 113 -7.4714 2.00000 114 -7.4653 2.00000 115 -7.0966 2.00000 116 -7.0468 2.00000 117 -6.8356 2.00000 118 -6.8289 2.00000 119 -6.7474 2.00000 120 -6.7229 2.00000 121 -6.7101 2.00000 122 -6.6672 2.00000 123 -6.4337 2.00000 124 -6.4224 2.00000 125 -6.3574 2.00000 126 -6.3432 2.00000 127 -6.2977 2.00000 128 -6.2175 2.00000 129 -6.1926 2.00000 130 -6.1761 2.00000 131 -6.1069 2.00000 132 -6.0847 2.00000 133 -5.4150 2.00000 134 -5.3858 2.00000 135 -5.3236 2.00000 136 -5.2420 2.00000 137 -5.0462 2.00000 138 -5.0115 2.00000 139 -4.8558 2.00000 140 -4.8147 2.00000 141 -4.5239 2.00000 142 -4.5199 2.00000 143 -4.3881 2.00000 144 -4.3286 2.00000 145 -4.2917 2.00000 146 -4.2524 2.00000 147 -3.9620 2.00000 148 -3.9558 2.00000 149 -3.8035 2.00000 150 -3.7875 2.00000 151 -3.7196 2.00000 152 -3.7184 2.00000 153 -3.5226 2.00000 154 -3.4598 2.00000 155 -2.4567 2.00000 156 -2.4288 2.00000 157 -2.2404 2.00000 158 -2.1895 2.00000 159 -1.9699 2.00000 160 -1.9577 2.00000 161 -1.1397 0.00000 162 -0.4262 0.00000 163 0.3521 0.00000 164 0.4987 0.00000 165 0.7400 0.00000 166 1.2068 0.00000 167 1.4859 0.00000 168 1.6677 0.00000 169 1.8322 0.00000 170 1.8612 0.00000 171 2.1873 0.00000 172 2.3459 0.00000 173 2.4767 0.00000 174 2.4808 0.00000 175 2.5874 0.00000 176 2.7273 0.00000 177 2.7976 0.00000 178 2.9037 0.00000 179 3.0799 0.00000 180 3.0822 0.00000 181 3.1227 0.00000 182 3.1701 0.00000 183 3.3048 0.00000 184 3.3777 0.00000 185 3.3911 0.00000 186 3.4715 0.00000 187 3.5291 0.00000 188 3.6464 0.00000 189 3.7883 0.00000 190 3.8252 0.00000 191 3.9045 0.00000 192 4.0266 0.00000 193 4.2055 0.00000 194 4.2359 0.00000 195 4.3080 0.00000 196 4.3632 0.00000 197 4.4116 0.00000 198 4.5119 0.00000 199 4.6049 0.00000 200 4.6352 0.00000 201 4.7972 0.00000 202 4.8058 0.00000 203 4.8702 0.00000 204 4.9952 0.00000 205 5.0352 0.00000 206 5.1002 0.00000 207 5.1240 0.00000 208 5.2222 0.00000 209 5.2724 0.00000 210 5.3913 0.00000 211 5.4162 0.00000 212 5.4572 0.00000 213 5.5411 0.00000 214 5.5721 0.00000 215 5.6410 0.00000 216 5.6463 0.00000 217 5.7406 0.00000 218 5.7820 0.00000 219 5.7987 0.00000 220 5.8295 0.00000 221 5.8937 0.00000 222 5.9320 0.00000 223 6.0226 0.00000 224 6.0291 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5374 2.00000 2 -28.5374 2.00000 3 -26.3355 2.00000 4 -26.3355 2.00000 5 -25.6743 2.00000 6 -25.6743 2.00000 7 -25.5494 2.00000 8 -25.5494 2.00000 9 -25.2302 2.00000 10 -25.2302 2.00000 11 -25.0893 2.00000 12 -25.0893 2.00000 13 -24.6270 2.00000 14 -24.6270 2.00000 15 -24.4449 2.00000 16 -24.4449 2.00000 17 -24.4005 2.00000 18 -24.4005 2.00000 19 -24.3372 2.00000 20 -24.3372 2.00000 21 -24.0920 2.00000 22 -24.0920 2.00000 23 -23.3127 2.00000 24 -23.3127 2.00000 25 -23.1891 2.00000 26 -23.1891 2.00000 27 -22.1961 2.00000 28 -22.1961 2.00000 29 -21.8374 2.00000 30 -21.8374 2.00000 31 -21.6147 2.00000 32 -21.6147 2.00000 33 -21.2596 2.00000 34 -21.2596 2.00000 35 -20.3611 2.00000 36 -20.3611 2.00000 37 -20.2896 2.00000 38 -20.2896 2.00000 39 -20.0845 2.00000 40 -20.0845 2.00000 41 -14.7016 2.00000 42 -14.7016 2.00000 43 -14.1901 2.00000 44 -14.1901 2.00000 45 -13.6351 2.00000 46 -13.6351 2.00000 47 -13.4573 2.00000 48 -13.4573 2.00000 49 -12.9101 2.00000 50 -12.9101 2.00000 51 -12.8189 2.00000 52 -12.8189 2.00000 53 -12.6345 2.00000 54 -12.6345 2.00000 55 -11.9159 2.00000 56 -11.9159 2.00000 57 -11.6617 2.00000 58 -11.6617 2.00000 59 -11.4954 2.00000 60 -11.4954 2.00000 61 -11.2871 2.00000 62 -11.2871 2.00000 63 -10.9505 2.00000 64 -10.9505 2.00000 65 -10.7987 2.00000 66 -10.7987 2.00000 67 -10.7624 2.00000 68 -10.7624 2.00000 69 -10.5684 2.00000 70 -10.5684 2.00000 71 -10.3080 2.00000 72 -10.3080 2.00000 73 -10.0995 2.00000 74 -10.0995 2.00000 75 -10.0346 2.00000 76 -10.0346 2.00000 77 -9.8418 2.00000 78 -9.8418 2.00000 79 -9.7379 2.00000 80 -9.7379 2.00000 81 -9.6998 2.00000 82 -9.6998 2.00000 83 -9.5862 2.00000 84 -9.5862 2.00000 85 -9.0072 2.00000 86 -9.0072 2.00000 87 -8.7091 2.00000 88 -8.7091 2.00000 89 -8.5122 2.00000 90 -8.5122 2.00000 91 -8.4577 2.00000 92 -8.4577 2.00000 93 -8.3245 2.00000 94 -8.3245 2.00000 95 -8.1698 2.00000 96 -8.1698 2.00000 97 -8.1143 2.00000 98 -8.1143 2.00000 99 -8.0275 2.00000 100 -8.0275 2.00000 101 -7.9684 2.00000 102 -7.9684 2.00000 103 -7.8574 2.00000 104 -7.8574 2.00000 105 -7.7695 2.00000 106 -7.7695 2.00000 107 -7.7380 2.00000 108 -7.7380 2.00000 109 -7.5884 2.00000 110 -7.5884 2.00000 111 -7.4957 2.00000 112 -7.4957 2.00000 113 -7.4689 2.00000 114 -7.4689 2.00000 115 -7.1127 2.00000 116 -7.1127 2.00000 117 -6.8858 2.00000 118 -6.8858 2.00000 119 -6.7138 2.00000 120 -6.7138 2.00000 121 -6.6967 2.00000 122 -6.6967 2.00000 123 -6.4565 2.00000 124 -6.4565 2.00000 125 -6.3231 2.00000 126 -6.3231 2.00000 127 -6.2230 2.00000 128 -6.2230 2.00000 129 -6.1717 2.00000 130 -6.1717 2.00000 131 -6.0318 2.00000 132 -6.0318 2.00000 133 -5.3462 2.00000 134 -5.3462 2.00000 135 -5.2834 2.00000 136 -5.2834 2.00000 137 -5.0544 2.00000 138 -5.0544 2.00000 139 -4.8211 2.00000 140 -4.8211 2.00000 141 -4.5075 2.00000 142 -4.5075 2.00000 143 -4.3483 2.00000 144 -4.3483 2.00000 145 -4.2818 2.00000 146 -4.2818 2.00000 147 -3.9511 2.00000 148 -3.9511 2.00000 149 -3.7889 2.00000 150 -3.7889 2.00000 151 -3.7385 2.00000 152 -3.7385 2.00000 153 -3.4946 2.00000 154 -3.4946 2.00000 155 -2.4474 2.00000 156 -2.4474 2.00000 157 -2.2177 2.00000 158 -2.2177 2.00000 159 -1.9619 2.00000 160 -1.9619 2.00000 161 -1.0609 0.00000 162 -1.0609 0.00000 163 0.4141 0.00000 164 0.4141 0.00000 165 1.2428 0.00000 166 1.2428 0.00000 167 1.5843 0.00000 168 1.5843 0.00000 169 1.9331 0.00000 170 1.9331 0.00000 171 2.1774 0.00000 172 2.1774 0.00000 173 2.4963 0.00000 174 2.4963 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.9016 0.00000 178 2.9016 0.00000 179 2.9992 0.00000 180 2.9992 0.00000 181 3.1046 0.00000 182 3.1046 0.00000 183 3.2235 0.00000 184 3.2235 0.00000 185 3.4527 0.00000 186 3.4527 0.00000 187 3.5891 0.00000 188 3.5891 0.00000 189 3.7032 0.00000 190 3.7032 0.00000 191 3.9185 0.00000 192 3.9185 0.00000 193 4.2733 0.00000 194 4.2733 0.00000 195 4.3734 0.00000 196 4.3734 0.00000 197 4.4879 0.00000 198 4.4879 0.00000 199 4.6109 0.00000 200 4.6109 0.00000 201 4.7927 0.00000 202 4.7927 0.00000 203 4.9284 0.00000 204 4.9284 0.00000 205 4.9940 0.00000 206 4.9940 0.00000 207 5.2080 0.00000 208 5.2080 0.00000 209 5.2403 0.00000 210 5.2403 0.00000 211 5.4483 0.00000 212 5.4483 0.00000 213 5.5178 0.00000 214 5.5178 0.00000 215 5.6119 0.00000 216 5.6119 0.00000 217 5.7232 0.00000 218 5.7232 0.00000 219 5.8449 0.00000 220 5.8449 0.00000 221 5.9154 0.00000 222 5.9154 0.00000 223 5.9805 0.00000 224 5.9805 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5354 2.00000 2 -28.5351 2.00000 3 -26.3362 2.00000 4 -26.3339 2.00000 5 -25.6691 2.00000 6 -25.6527 2.00000 7 -25.5757 2.00000 8 -25.5640 2.00000 9 -25.2240 2.00000 10 -25.2110 2.00000 11 -25.1074 2.00000 12 -25.1069 2.00000 13 -24.6928 2.00000 14 -24.6886 2.00000 15 -24.4539 2.00000 16 -24.4449 2.00000 17 -24.4431 2.00000 18 -24.4388 2.00000 19 -24.2151 2.00000 20 -24.2149 2.00000 21 -24.0860 2.00000 22 -24.0823 2.00000 23 -23.3207 2.00000 24 -23.3065 2.00000 25 -23.1901 2.00000 26 -23.1880 2.00000 27 -22.1947 2.00000 28 -22.1911 2.00000 29 -21.8799 2.00000 30 -21.8674 2.00000 31 -21.5982 2.00000 32 -21.5676 2.00000 33 -21.2792 2.00000 34 -21.2249 2.00000 35 -20.3788 2.00000 36 -20.3431 2.00000 37 -20.3048 2.00000 38 -20.3021 2.00000 39 -20.1031 2.00000 40 -20.0526 2.00000 41 -14.7691 2.00000 42 -14.7286 2.00000 43 -14.1983 2.00000 44 -14.1817 2.00000 45 -13.7455 2.00000 46 -13.7387 2.00000 47 -13.4300 2.00000 48 -13.3693 2.00000 49 -13.0998 2.00000 50 -13.0557 2.00000 51 -12.8161 2.00000 52 -12.7524 2.00000 53 -12.5488 2.00000 54 -12.5432 2.00000 55 -11.8695 2.00000 56 -11.7841 2.00000 57 -11.6951 2.00000 58 -11.6651 2.00000 59 -11.4612 2.00000 60 -11.3225 2.00000 61 -11.3100 2.00000 62 -11.1534 2.00000 63 -10.9946 2.00000 64 -10.9156 2.00000 65 -10.8337 2.00000 66 -10.8227 2.00000 67 -10.7789 2.00000 68 -10.6711 2.00000 69 -10.6023 2.00000 70 -10.4398 2.00000 71 -10.2558 2.00000 72 -10.2255 2.00000 73 -10.0944 2.00000 74 -10.0887 2.00000 75 -10.0435 2.00000 76 -10.0019 2.00000 77 -9.9892 2.00000 78 -9.9545 2.00000 79 -9.7294 2.00000 80 -9.6927 2.00000 81 -9.6919 2.00000 82 -9.6816 2.00000 83 -9.5541 2.00000 84 -9.5427 2.00000 85 -9.0899 2.00000 86 -9.0387 2.00000 87 -8.7564 2.00000 88 -8.7512 2.00000 89 -8.6258 2.00000 90 -8.5594 2.00000 91 -8.3883 2.00000 92 -8.3615 2.00000 93 -8.2984 2.00000 94 -8.2951 2.00000 95 -8.1886 2.00000 96 -8.1824 2.00000 97 -8.1160 2.00000 98 -8.1153 2.00000 99 -8.0835 2.00000 100 -8.0619 2.00000 101 -7.9990 2.00000 102 -7.9839 2.00000 103 -7.8885 2.00000 104 -7.8614 2.00000 105 -7.7828 2.00000 106 -7.7656 2.00000 107 -7.6786 2.00000 108 -7.6646 2.00000 109 -7.6092 2.00000 110 -7.5736 2.00000 111 -7.5699 2.00000 112 -7.4888 2.00000 113 -7.4721 2.00000 114 -7.4250 2.00000 115 -7.1980 2.00000 116 -7.0495 2.00000 117 -6.9982 2.00000 118 -6.7732 2.00000 119 -6.7482 2.00000 120 -6.7302 2.00000 121 -6.6968 2.00000 122 -6.6525 2.00000 123 -6.4791 2.00000 124 -6.3937 2.00000 125 -6.3681 2.00000 126 -6.2959 2.00000 127 -6.2852 2.00000 128 -6.2366 2.00000 129 -6.1940 2.00000 130 -6.1844 2.00000 131 -6.0939 2.00000 132 -6.0886 2.00000 133 -5.4448 2.00000 134 -5.3573 2.00000 135 -5.3089 2.00000 136 -5.2205 2.00000 137 -5.0458 2.00000 138 -4.9975 2.00000 139 -4.8675 2.00000 140 -4.8461 2.00000 141 -4.5536 2.00000 142 -4.4496 2.00000 143 -4.4139 2.00000 144 -4.3482 2.00000 145 -4.2743 2.00000 146 -4.2529 2.00000 147 -3.9606 2.00000 148 -3.9487 2.00000 149 -3.8390 2.00000 150 -3.7619 2.00000 151 -3.7334 2.00000 152 -3.7273 2.00000 153 -3.5045 2.00000 154 -3.4595 2.00000 155 -2.4670 2.00000 156 -2.4275 2.00000 157 -2.2495 2.00000 158 -2.1750 2.00000 159 -1.9710 2.00000 160 -1.9523 2.00000 161 -0.8595 0.00000 162 -0.7333 0.00000 163 0.2465 0.00000 164 0.3218 0.00000 165 0.9654 0.00000 166 1.0805 0.00000 167 1.5340 0.00000 168 1.6996 0.00000 169 2.0611 0.00000 170 2.1020 0.00000 171 2.2108 0.00000 172 2.2998 0.00000 173 2.4543 0.00000 174 2.5734 0.00000 175 2.6700 0.00000 176 2.6739 0.00000 177 2.8171 0.00000 178 2.9247 0.00000 179 3.0155 0.00000 180 3.1194 0.00000 181 3.1371 0.00000 182 3.1712 0.00000 183 3.2531 0.00000 184 3.2688 0.00000 185 3.3381 0.00000 186 3.4512 0.00000 187 3.5616 0.00000 188 3.5976 0.00000 189 3.7027 0.00000 190 3.7027 0.00000 191 3.9082 0.00000 192 3.9232 0.00000 193 4.1598 0.00000 194 4.1602 0.00000 195 4.3119 0.00000 196 4.3995 0.00000 197 4.4954 0.00000 198 4.5114 0.00000 199 4.6659 0.00000 200 4.6804 0.00000 201 4.7933 0.00000 202 4.8350 0.00000 203 4.8394 0.00000 204 4.9620 0.00000 205 4.9784 0.00000 206 5.0054 0.00000 207 5.0616 0.00000 208 5.1823 0.00000 209 5.2398 0.00000 210 5.3399 0.00000 211 5.4052 0.00000 212 5.4767 0.00000 213 5.5852 0.00000 214 5.5998 0.00000 215 5.6383 0.00000 216 5.6518 0.00000 217 5.6903 0.00000 218 5.7033 0.00000 219 5.7576 0.00000 220 5.8392 0.00000 221 5.8702 0.00000 222 5.8932 0.00000 223 5.9374 0.00000 224 5.9914 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.973 -0.004 0.011 -0.006 -0.008 0.024 -0.013 -0.001 -0.004 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.008 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.011 -0.043 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.093 0.009 0.003 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.043 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.118 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.014 0.006 0.017 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.013 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.014 0.003 -0.005 0.044 -0.010 0.021 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288964 Edisp (eV): -5.32823 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79073.10978 79492.77667-86008.62607 -395.99248 380.05888 325.37043 Hartree 83856.85231 84192.50327-78240.74515 -204.45658 184.32891 188.85156 E(xc) -1470.75048 -1470.07305 -1473.70727 -0.95042 1.03834 0.89342 Local ************************159885.01637 564.03937 -525.12213 -486.50257 n-local -843.02742 -835.14911 -857.07651 -2.76156 0.73525 0.97475 augment 207.44775 208.51730 219.88674 2.31848 -2.56481 -1.69162 Kinetic 6073.54946 6075.04698 6265.26818 38.09853 -38.39197 -28.79471 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75744 -6.54057 -5.89434 0.09649 -0.09758 -0.00816 ------------------------------------------------------------------------------------- Total 3.39893 0.47425 -3.13938 0.39183 -0.01511 -0.90690 in kB 2.93396 0.40938 -2.70992 0.33822 -0.01304 -0.78284 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.363E+01 0.648E+00 0.146E+03 -.293E+01 -.234E+00 -.148E+03 -.733E+00 -.421E+00 0.147E+01 -.354E-03 0.135E-03 0.100E-02 0.363E+01 0.648E+00 0.146E+03 -.293E+01 -.234E+00 -.148E+03 -.733E+00 -.421E+00 0.147E+01 -.354E-03 0.135E-03 0.100E-02 -.573E+00 0.112E+01 -.281E+03 0.349E+00 -.172E+01 0.280E+03 0.214E+00 0.611E+00 0.112E+01 -.771E-04 0.191E-03 -.156E-02 -.573E+00 0.112E+01 -.281E+03 0.349E+00 -.172E+01 0.280E+03 0.214E+00 0.611E+00 0.112E+01 -.771E-04 0.191E-03 -.156E-02 -.773E+01 -.609E+01 -.291E+03 0.654E+01 0.766E+01 0.285E+03 0.117E+01 -.154E+01 0.593E+01 -.334E-03 0.723E-03 -.187E-02 0.451E+01 0.286E+01 0.993E+03 -.574E+01 -.577E+01 -.999E+03 0.122E+01 0.290E+01 0.604E+01 0.184E-02 -.128E-03 0.222E-02 -.773E+01 -.609E+01 -.291E+03 0.654E+01 0.766E+01 0.285E+03 0.117E+01 -.154E+01 0.593E+01 -.334E-03 0.723E-03 -.187E-02 0.451E+01 0.286E+01 0.993E+03 -.574E+01 -.577E+01 -.999E+03 0.122E+01 0.290E+01 0.604E+01 0.184E-02 -.128E-03 0.222E-02 -.188E+03 0.111E+03 -.182E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.221E+02 0.976E+01 0.200E-03 -.915E-03 -.125E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.191E+02 0.186E-02 -.570E-03 0.255E-02 -.188E+03 0.111E+03 -.182E+03 0.224E+03 -.133E+03 0.172E+03 -.358E+02 0.221E+02 0.976E+01 0.200E-03 -.915E-03 -.125E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.255E+02 0.191E+02 0.186E-02 -.570E-03 0.255E-02 -.123E+02 -.868E+02 -.866E+03 0.138E+02 0.973E+02 0.896E+03 -.157E+01 -.105E+02 -.305E+02 -.177E-05 0.113E-05 -.314E-02 -.162E+02 0.234E+03 0.125E+04 0.195E+02 -.276E+03 -.129E+04 -.326E+01 0.422E+02 0.328E+02 0.125E-02 0.979E-03 0.216E-02 -.123E+02 -.868E+02 -.866E+03 0.138E+02 0.973E+02 0.896E+03 -.157E+01 -.105E+02 -.305E+02 -.177E-05 0.113E-05 -.314E-02 -.162E+02 0.234E+03 0.125E+04 0.195E+02 -.276E+03 -.129E+04 -.326E+01 0.422E+02 0.328E+02 0.125E-02 0.979E-03 0.216E-02 0.308E+01 -.206E+03 0.282E+02 -.440E+01 0.247E+03 -.584E+02 0.131E+01 -.413E+02 0.302E+02 0.198E-03 0.527E-03 0.378E-04 0.611E+02 0.991E+02 0.479E+03 -.660E+02 -.112E+03 -.450E+03 0.495E+01 0.133E+02 -.295E+02 0.490E-03 0.113E-02 0.119E-02 0.308E+01 -.206E+03 0.282E+02 -.440E+01 0.247E+03 -.584E+02 0.131E+01 -.413E+02 0.302E+02 0.198E-03 0.527E-03 0.378E-04 0.611E+02 0.991E+02 0.479E+03 -.660E+02 -.112E+03 -.450E+03 0.495E+01 0.133E+02 -.295E+02 0.490E-03 0.113E-02 0.119E-02 0.176E+03 0.142E+03 -.229E+03 -.211E+03 -.169E+03 0.221E+03 0.345E+02 0.263E+02 0.857E+01 0.117E-03 0.411E-03 -.278E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.200E+02 0.727E+01 -.235E-02 -.118E-02 0.157E-02 0.176E+03 0.142E+03 -.229E+03 -.211E+03 -.169E+03 0.221E+03 0.345E+02 0.263E+02 0.857E+01 0.117E-03 0.411E-03 -.278E-02 -.232E+03 -.105E+03 0.104E+04 0.266E+03 0.125E+03 -.105E+04 -.340E+02 -.200E+02 0.727E+01 -.235E-02 -.118E-02 0.157E-02 -.916E+01 -.166E+02 0.199E+03 -.436E+01 0.107E+02 -.235E+03 0.135E+02 0.593E+01 0.356E+02 -.121E-03 0.929E-03 0.195E-02 0.182E+02 0.297E+02 0.598E+03 -.919E+01 -.411E+02 -.571E+03 -.903E+01 0.114E+02 -.268E+02 0.289E-02 -.311E-02 0.279E-02 -.916E+01 -.166E+02 0.199E+03 -.436E+01 0.107E+02 -.235E+03 0.135E+02 0.593E+01 0.356E+02 -.121E-03 0.929E-03 0.195E-02 0.182E+02 0.297E+02 0.598E+03 -.919E+01 -.411E+02 -.571E+03 -.903E+01 0.114E+02 -.268E+02 0.289E-02 -.311E-02 0.279E-02 -.343E+02 0.396E+02 0.939E+02 0.698E+02 -.505E+02 -.739E+02 -.356E+02 0.108E+02 -.200E+02 0.212E-02 -.462E-02 0.260E-02 0.459E+02 -.551E+02 0.741E+03 -.692E+02 0.630E+02 -.730E+03 0.233E+02 -.792E+01 -.106E+02 0.625E-03 0.152E-02 0.209E-02 -.343E+02 0.396E+02 0.939E+02 0.698E+02 -.505E+02 -.739E+02 -.356E+02 0.108E+02 -.200E+02 0.212E-02 -.462E-02 0.260E-02 0.459E+02 -.551E+02 0.741E+03 -.692E+02 0.630E+02 -.730E+03 0.233E+02 -.792E+01 -.106E+02 0.625E-03 0.152E-02 0.209E-02 0.539E+02 -.283E+02 0.175E+03 -.749E+02 0.384E+02 -.144E+03 0.210E+02 -.101E+02 -.304E+02 0.160E-02 0.220E-02 0.165E-02 -.573E+02 -.101E+02 0.516E+03 0.433E+02 -.306E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.172E-02 -.101E-03 0.490E-02 0.539E+02 -.283E+02 0.175E+03 -.749E+02 0.384E+02 -.144E+03 0.210E+02 -.101E+02 -.304E+02 0.160E-02 0.220E-02 0.165E-02 -.573E+02 -.101E+02 0.516E+03 0.433E+02 -.306E+01 -.490E+03 0.140E+02 0.131E+02 -.263E+02 0.172E-02 -.101E-03 0.490E-02 0.166E+01 -.760E+01 -.760E+03 -.194E+02 0.931E+01 0.789E+03 0.177E+02 -.167E+01 -.281E+02 -.114E-02 0.136E-02 -.409E-02 0.350E+02 0.632E+01 -.109E+04 -.560E+02 0.958E+01 0.112E+04 0.210E+02 -.159E+02 -.281E+02 -.136E-02 -.305E-02 -.518E-02 0.166E+01 -.760E+01 -.760E+03 -.194E+02 0.931E+01 0.789E+03 0.177E+02 -.167E+01 -.281E+02 -.114E-02 0.136E-02 -.409E-02 0.350E+02 0.632E+01 -.109E+04 -.560E+02 0.958E+01 0.112E+04 0.210E+02 -.159E+02 -.281E+02 -.136E-02 -.305E-02 -.518E-02 0.265E+01 0.112E+00 -.782E+03 0.141E+02 0.273E+01 0.809E+03 -.168E+02 -.282E+01 -.267E+02 -.752E-03 -.465E-03 -.383E-02 -.341E+02 0.100E+02 -.108E+04 0.558E+02 0.764E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.270E-02 0.273E-03 -.485E-02 0.265E+01 0.112E+00 -.782E+03 0.141E+02 0.273E+01 0.809E+03 -.168E+02 -.282E+01 -.267E+02 -.752E-03 -.465E-03 -.383E-02 -.341E+02 0.100E+02 -.108E+04 0.558E+02 0.764E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.270E-02 0.273E-03 -.485E-02 -.345E+02 -.267E+02 -.110E+04 0.626E+02 0.280E+02 0.107E+04 -.281E+02 -.128E+01 0.314E+02 -.627E-02 0.567E-02 -.634E-02 0.543E+01 -.755E+01 -.395E+03 -.415E+01 0.229E+02 0.420E+03 -.129E+01 -.154E+02 -.248E+02 -.305E-02 0.900E-03 -.319E-02 -.345E+02 -.267E+02 -.110E+04 0.626E+02 0.280E+02 0.107E+04 -.281E+02 -.128E+01 0.314E+02 -.627E-02 0.567E-02 -.634E-02 0.543E+01 -.755E+01 -.395E+03 -.415E+01 0.229E+02 0.420E+03 -.129E+01 -.154E+02 -.248E+02 -.305E-02 0.900E-03 -.319E-02 0.115E+02 -.531E+02 -.238E+02 -.134E+02 0.594E+02 0.288E+02 0.197E+01 -.635E+01 -.502E+01 -.126E-03 0.120E-03 0.225E-03 0.192E+01 0.123E+02 0.173E+03 -.174E+00 -.151E+02 -.178E+03 -.174E+01 0.286E+01 0.447E+01 -.983E-04 0.649E-04 0.675E-03 0.115E+02 -.531E+02 -.238E+02 -.134E+02 0.594E+02 0.288E+02 0.197E+01 -.635E+01 -.502E+01 -.126E-03 0.120E-03 0.225E-03 0.192E+01 0.123E+02 0.173E+03 -.174E+00 -.151E+02 -.178E+03 -.174E+01 0.286E+01 0.447E+01 -.983E-04 0.649E-04 0.675E-03 -.487E+02 0.303E+02 -.623E+01 0.548E+02 -.347E+02 0.971E+01 -.606E+01 0.440E+01 -.347E+01 0.618E-04 -.150E-03 0.324E-03 0.414E+02 -.240E+02 0.138E+03 -.469E+02 0.292E+02 -.140E+03 0.541E+01 -.510E+01 0.236E+01 -.133E-04 -.714E-04 0.516E-03 -.487E+02 0.303E+02 -.623E+01 0.548E+02 -.347E+02 0.971E+01 -.606E+01 0.440E+01 -.347E+01 0.618E-04 -.150E-03 0.324E-03 0.414E+02 -.240E+02 0.138E+03 -.469E+02 0.292E+02 -.140E+03 0.541E+01 -.510E+01 0.236E+01 -.133E-04 -.714E-04 0.516E-03 0.566E+02 0.497E+02 0.596E+02 -.626E+02 -.546E+02 -.627E+02 0.599E+01 0.489E+01 0.311E+01 0.526E-03 0.117E-03 0.649E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.400E+00 0.178E-03 0.262E-03 0.429E-03 0.566E+02 0.497E+02 0.596E+02 -.626E+02 -.546E+02 -.627E+02 0.599E+01 0.489E+01 0.311E+01 0.526E-03 0.117E-03 0.649E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.273E+02 -.113E+03 -.612E+01 -.380E+01 -.400E+00 0.178E-03 0.262E-03 0.429E-03 0.258E+02 -.595E+02 0.218E+02 -.287E+02 0.669E+02 -.222E+02 0.286E+01 -.742E+01 0.510E+00 0.231E-03 -.417E-03 0.404E-03 -.942E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.651E+00 0.555E+01 0.466E+01 -.157E-03 -.326E-03 0.128E-03 0.258E+02 -.595E+02 0.218E+02 -.287E+02 0.669E+02 -.222E+02 0.286E+01 -.742E+01 0.510E+00 0.231E-03 -.417E-03 0.404E-03 -.942E+01 0.232E+02 0.190E+03 0.101E+02 -.287E+02 -.195E+03 -.651E+00 0.555E+01 0.466E+01 -.157E-03 -.326E-03 0.128E-03 -.689E+02 -.173E+02 0.722E+02 0.763E+02 0.184E+02 -.750E+02 -.736E+01 -.112E+01 0.290E+01 0.104E-03 0.421E-04 0.358E-03 0.212E+00 -.254E+01 0.160E+03 -.346E+01 0.308E+01 -.165E+03 0.328E+01 -.527E+00 0.462E+01 0.251E-03 -.527E-04 0.781E-03 -.689E+02 -.173E+02 0.722E+02 0.763E+02 0.184E+02 -.750E+02 -.736E+01 -.112E+01 0.290E+01 0.104E-03 0.421E-04 0.358E-03 0.212E+00 -.254E+01 0.160E+03 -.346E+01 0.308E+01 -.165E+03 0.328E+01 -.527E+00 0.462E+01 0.251E-03 -.527E-04 0.781E-03 0.295E+02 0.270E+02 0.820E+02 -.316E+02 -.309E+02 -.858E+02 0.215E+01 0.386E+01 0.381E+01 -.189E-03 0.577E-04 0.195E-03 -.602E+02 -.338E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.684E+01 -.391E+01 0.161E+01 -.362E-03 -.185E-03 0.597E-03 0.295E+02 0.270E+02 0.820E+02 -.316E+02 -.309E+02 -.858E+02 0.215E+01 0.386E+01 0.381E+01 -.189E-03 0.577E-04 0.195E-03 -.602E+02 -.338E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.684E+01 -.391E+01 0.161E+01 -.362E-03 -.185E-03 0.597E-03 0.287E+01 -.210E+02 -.409E+02 -.404E+01 0.253E+02 0.352E+02 0.119E+01 -.427E+01 0.569E+01 0.341E-04 -.154E-03 -.250E-03 0.161E+02 0.619E+02 -.147E+03 -.163E+02 -.690E+02 0.144E+03 0.283E+00 0.711E+01 0.260E+01 0.179E-03 0.230E-04 -.575E-03 0.287E+01 -.210E+02 -.409E+02 -.404E+01 0.253E+02 0.352E+02 0.119E+01 -.427E+01 0.569E+01 0.341E-04 -.154E-03 -.250E-03 0.161E+02 0.619E+02 -.147E+03 -.163E+02 -.690E+02 0.144E+03 0.283E+00 0.711E+01 0.260E+01 0.179E-03 0.230E-04 -.575E-03 -.495E+02 0.137E+02 -.105E+03 0.559E+02 -.177E+02 0.104E+03 -.626E+01 0.400E+01 0.137E+01 -.989E-04 0.225E-03 -.702E-03 -.510E+02 -.206E+02 -.150E+03 0.573E+02 0.230E+02 0.147E+03 -.632E+01 -.250E+01 0.306E+01 0.260E-03 -.158E-03 -.772E-03 -.495E+02 0.137E+02 -.105E+03 0.559E+02 -.177E+02 0.104E+03 -.626E+01 0.400E+01 0.137E+01 -.989E-04 0.225E-03 -.702E-03 -.510E+02 -.206E+02 -.150E+03 0.573E+02 0.230E+02 0.147E+03 -.632E+01 -.250E+01 0.306E+01 0.260E-03 -.158E-03 -.772E-03 0.477E+02 0.156E+02 -.106E+03 -.537E+02 -.196E+02 0.104E+03 0.600E+01 0.402E+01 0.149E+01 -.225E-03 -.299E-03 -.673E-03 0.514E+02 -.174E+02 -.147E+03 -.579E+02 0.197E+02 0.143E+03 0.647E+01 -.232E+01 0.321E+01 -.169E-03 0.208E-05 -.798E-03 0.477E+02 0.156E+02 -.106E+03 -.537E+02 -.196E+02 0.104E+03 0.600E+01 0.402E+01 0.149E+01 -.225E-03 -.299E-03 -.673E-03 0.514E+02 -.174E+02 -.147E+03 -.579E+02 0.197E+02 0.143E+03 0.647E+01 -.232E+01 0.321E+01 -.169E-03 0.208E-05 -.798E-03 -.296E+01 -.136E+02 -.469E+02 0.405E+01 0.174E+02 0.417E+02 -.112E+01 -.377E+01 0.525E+01 0.166E-03 0.102E-03 -.763E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.108E+00 0.748E+01 0.207E+01 -.226E-03 -.218E-03 -.845E-03 -.296E+01 -.136E+02 -.469E+02 0.405E+01 0.174E+02 0.417E+02 -.112E+01 -.377E+01 0.525E+01 0.166E-03 0.102E-03 -.763E-03 -.134E+02 0.661E+02 -.153E+03 0.135E+02 -.736E+02 0.151E+03 -.108E+00 0.748E+01 0.207E+01 -.226E-03 -.218E-03 -.845E-03 0.545E+02 -.605E+02 -.206E+03 -.601E+02 0.666E+02 0.207E+03 0.557E+01 -.609E+01 -.162E+01 -.330E-04 -.128E-03 -.670E-03 0.389E+02 0.111E+02 -.332E+01 -.456E+02 -.127E+02 -.777E+00 0.666E+01 0.159E+01 0.406E+01 -.327E-04 0.112E-03 -.282E-03 0.545E+02 -.605E+02 -.206E+03 -.601E+02 0.666E+02 0.207E+03 0.557E+01 -.609E+01 -.162E+01 -.330E-04 -.128E-03 -.670E-03 0.389E+02 0.111E+02 -.332E+01 -.456E+02 -.127E+02 -.777E+00 0.666E+01 0.159E+01 0.406E+01 -.327E-04 0.112E-03 -.282E-03 -.604E+00 0.526E+02 -.247E+03 0.636E+00 -.582E+02 0.254E+03 -.548E-01 0.567E+01 -.628E+01 0.166E-03 -.223E-03 -.376E-03 -.333E+02 0.220E+02 -.594E+01 0.397E+02 -.247E+02 0.203E+01 -.634E+01 0.268E+01 0.387E+01 0.122E-04 0.835E-05 -.369E-03 -.604E+00 0.526E+02 -.247E+03 0.636E+00 -.582E+02 0.254E+03 -.548E-01 0.567E+01 -.628E+01 0.166E-03 -.223E-03 -.376E-03 -.333E+02 0.220E+02 -.594E+01 0.397E+02 -.247E+02 0.203E+01 -.634E+01 0.268E+01 0.387E+01 0.122E-04 0.835E-05 -.369E-03 ----------------------------------------------------------------------------------------------- 0.340E+01 0.328E+02 0.151E+03 0.114E-11 0.103E-12 0.474E-11 -.339E+01 -.328E+02 -.151E+03 -.629E-02 0.316E-02 -.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17708 -0.14341 15.13865 -0.030105 0.007835 0.022882 3.42816 4.80689 15.13865 -0.030105 0.007835 0.022882 6.91864 9.13837 21.22023 -0.014402 0.004469 0.007948 3.31340 4.18808 21.22023 -0.014402 0.004469 0.007948 3.22784 8.19403 19.01004 -0.014219 0.027887 0.051226 3.86815 1.50617 12.63969 0.000528 -0.012061 -0.002279 6.83307 3.24373 19.01004 -0.014219 0.027887 0.051226 0.26292 6.45647 12.63969 0.000528 -0.012061 -0.002279 0.86220 2.44929 18.79159 0.028115 -0.018968 -0.006129 6.37404 7.38895 12.31040 0.028348 -0.020853 -0.002469 4.46744 7.39959 18.79159 0.028115 -0.018968 -0.006129 2.76880 2.43865 12.31040 0.028348 -0.020853 -0.002469 3.30305 8.72752 20.48839 -0.006804 0.005466 -0.026028 3.96074 0.34475 11.78913 0.004909 0.025100 0.019133 6.90829 3.77723 20.48839 -0.006804 0.005466 -0.026028 0.35551 5.29504 11.78913 0.004909 0.025100 0.019133 3.11633 9.35329 18.15431 -0.006391 0.011631 -0.018766 3.61779 0.99246 14.11083 0.003838 0.018870 -0.004510 6.72156 4.40299 18.15431 -0.006391 0.011631 -0.018766 0.01256 5.94276 14.11083 0.003838 0.018870 -0.004510 2.05748 7.28818 18.93425 -0.004453 -0.003517 -0.016258 5.16819 2.27832 12.71799 -0.026991 -0.012464 -0.002222 5.66271 2.33788 18.93425 -0.004453 -0.003517 -0.016258 1.56295 7.22862 12.71799 -0.026991 -0.012464 -0.002222 1.15192 0.62194 16.57532 0.001069 0.016042 0.006253 5.46486 8.77203 14.21246 0.034103 -0.029618 0.004258 4.75716 5.57224 16.57532 0.001069 0.016042 0.006253 1.85962 3.82173 14.21246 0.034103 -0.029618 0.004258 1.88456 5.11802 16.64719 -0.017278 0.037617 -0.001692 4.92788 4.61540 13.87222 0.002008 -0.012482 -0.013575 5.48979 0.16772 16.64719 -0.017278 0.037617 -0.001692 1.32264 9.56569 13.87222 0.002008 -0.012482 -0.013575 0.55758 7.72770 15.88421 -0.001163 -0.023768 -0.021822 6.72967 1.88144 14.66787 0.037404 -0.005156 0.024875 4.16282 2.77741 15.88421 -0.001163 -0.023768 -0.021822 3.12444 6.83173 14.66787 0.037404 -0.005156 0.024875 1.24379 0.57942 20.65553 -0.035971 0.032910 0.038275 1.21765 7.87327 21.99071 0.007026 -0.016685 -0.010454 4.84902 5.52972 20.65553 -0.035971 0.032910 0.038275 4.82288 2.92298 21.99071 0.007026 -0.016685 -0.010454 1.74085 5.50574 20.74572 -0.009195 0.009339 -0.027316 1.81179 2.92144 21.97846 0.014614 -0.045423 -0.014036 5.34608 0.55545 20.74572 -0.009195 0.009339 -0.027316 5.41702 7.87173 21.97846 0.014614 -0.045423 -0.014036 3.37885 5.14452 23.14220 -0.007137 0.007095 -0.017803 3.28406 3.39297 19.38493 -0.008640 -0.001552 0.008234 6.98408 0.19423 23.14220 -0.007137 0.007095 -0.017803 6.88929 8.34327 19.38493 -0.008640 -0.001552 0.008234 0.93425 1.35438 17.17941 0.008753 -0.019558 -0.014738 5.79766 8.23684 13.37775 0.018628 -0.014424 0.004737 4.53949 6.30468 17.17941 0.008753 -0.019558 -0.014738 2.19242 3.28654 13.37775 0.018628 -0.014424 0.004737 1.86573 0.11290 17.00635 0.009804 -0.000108 -0.001310 4.78409 9.42181 13.90433 -0.036301 0.045027 -0.008469 5.47097 5.06320 17.00635 0.009804 -0.000108 -0.001310 1.17886 4.47151 13.90433 -0.036301 0.045027 -0.008469 1.17148 4.56089 16.28098 -0.000737 -0.001059 -0.009247 5.78444 5.13230 13.92066 -0.002923 -0.005267 -0.010026 4.77671 9.51118 16.28098 -0.000737 -0.001059 -0.009247 2.17921 0.18200 13.92066 -0.002923 -0.005267 -0.010026 1.51420 6.03031 16.57328 0.012573 -0.034131 0.004035 5.03211 3.84402 13.24065 0.014360 0.022651 0.008143 5.11943 1.08002 16.57328 0.012573 -0.034131 0.004035 1.42687 8.79432 13.24065 0.014360 0.022651 0.008143 1.46522 7.86167 15.52264 0.013491 0.005744 0.008486 6.12968 1.99052 13.82147 0.008826 0.006763 -0.011401 5.07046 2.91137 15.52264 0.013491 0.005744 0.008486 2.52444 6.94081 13.82147 0.008826 0.006763 -0.011401 0.20436 7.03721 15.18601 0.005522 -0.001323 0.016563 0.35347 2.36045 14.46046 -0.028647 -0.013508 0.001166 3.80960 2.08691 15.18601 0.005522 -0.001323 0.016563 3.95870 7.31075 14.46046 -0.028647 -0.013508 0.001166 1.08583 1.17146 19.85772 0.016683 0.011532 -0.012530 1.18891 6.94282 21.63722 -0.015199 0.012387 0.007600 4.69106 6.12176 19.85772 0.016683 0.011532 -0.012530 4.79414 1.99252 21.63722 -0.015199 0.012387 0.007600 2.06525 0.05283 20.46177 0.037970 -0.018534 -0.018968 2.06243 8.19790 21.56796 -0.012186 -0.006527 -0.005065 5.67048 5.00313 20.46177 0.037970 -0.018534 -0.018968 5.66767 3.24761 21.56796 -0.012186 -0.006527 -0.005065 0.93105 4.95962 20.53357 0.000401 0.009124 0.001204 0.96599 3.21788 21.54649 -0.013318 0.005766 0.001799 4.53629 0.00933 20.53357 0.000401 0.009124 0.001204 4.57123 8.16817 21.54649 -0.013318 0.005766 0.001799 1.90663 6.09664 19.92890 -0.014494 -0.010328 0.028130 1.82171 1.96983 21.69998 0.002710 0.023744 0.013632 5.51186 1.14635 19.92890 -0.014494 -0.010328 0.028130 5.42695 6.92012 21.69998 0.002710 0.023744 0.013632 2.72299 5.83345 23.35011 0.011486 -0.017115 -0.017098 2.46408 3.18692 18.87822 0.004404 -0.001418 -0.000344 6.32823 0.88315 23.35011 0.011486 -0.017115 -0.017098 6.06932 8.13721 18.87822 0.004404 -0.001418 -0.000344 -0.24335 -0.44398 23.87550 -0.020837 0.003800 0.022825 0.46652 8.00256 18.89675 -0.000184 -0.004953 -0.006850 3.36189 4.50631 23.87550 -0.020837 0.003800 0.022825 4.07175 3.05226 18.89675 -0.000184 -0.004953 -0.006850 ----------------------------------------------------------------------------------- total drift: 0.010837 -0.006053 0.003317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7995622574 eV energy without entropy= -504.7995622574 energy(sigma->0) = -504.79956226 d Force = 0.9880291E-03[ 0.820E-03, 0.116E-02] d Energy = 0.9985029E-03-0.105E-04 d Force =-0.1368779E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1368779E+02 0.339E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000999 1 .order -0.000988 -0.001156 -0.000820 (g-gl).g = 0.679E-02 g.g = 0.577E-02 gl.gl = 0.608E-02 g(Force) = 0.577E-02 g(Stress)= 0.000E+00 ortho =-0.474E-03 gamma = 1.11776 trial = 0.22047 opt step = 0.75841 (harmonic = 0.75841) maximal distance =0.01292479 next E = -504.800552 (d E = -0.00199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8853915E-02 (-0.4621020E+00) number of electron 320.0000011 magnetization augmentation part 24.2890246 magnetization free energy = -0.499462479903E+03 energy without entropy= -0.499462479903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9131690E-02 (-0.9978180E-02) number of electron 320.0000011 magnetization augmentation part 24.2883412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.499471611593E+03 energy without entropy= -0.499471611593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4637314E-03 (-0.2185822E-03) number of electron 320.0000011 magnetization augmentation part 24.2892156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 0.9957 1.7562 free energy = -0.499471147862E+03 energy without entropy= -0.499471147862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3012259E-04 (-0.1982013E-03) number of electron 320.0000011 magnetization augmentation part 24.2893472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 2.0399 0.9453 0.9453 free energy = -0.499471117739E+03 energy without entropy= -0.499471117739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2173908E-04 (-0.4044582E-04) number of electron 320.0000011 magnetization augmentation part 24.2892272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.4780 0.8575 1.0173 1.0173 free energy = -0.499471096000E+03 energy without entropy= -0.499471096000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1551466E-04 (-0.5721734E-05) number of electron 320.0000011 magnetization augmentation part 24.2892705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.4998 1.1221 1.1221 0.9670 0.9670 free energy = -0.499471111515E+03 energy without entropy= -0.499471111515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5047903E-05 (-0.3830990E-06) number of electron 320.0000011 magnetization augmentation part 24.2892705 magnetization free energy = -0.499471116563E+03 energy without entropy= -0.499471116563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6499 2 -41.6499 3 -44.6297 4 -44.6297 5-100.1003 6 -96.0481 7-100.1003 8 -96.0481 9 -79.8618 10 -75.7100 11 -79.8618 12 -75.7100 13 -80.1934 14 -75.3085 15 -80.1934 16 -75.3085 17 -79.4477 18 -76.1865 19 -79.4477 20 -76.1865 21 -79.7828 22 -75.9677 23 -79.7828 24 -75.9677 25 -78.5580 26 -77.1259 27 -78.5580 28 -77.1259 29 -78.4914 30 -76.6462 31 -78.4914 32 -76.6462 33 -77.5771 34 -77.3174 35 -77.5771 36 -77.3174 37 -80.7814 38 -80.7373 39 -80.7814 40 -80.7373 41 -80.7236 42 -80.5731 43 -80.7236 44 -80.5731 45 -81.6437 46 -79.9086 47 -81.6437 48 -79.9086 49 -42.5083 50 -39.4162 51 -42.5083 52 -39.4162 53 -42.3202 54 -40.5832 55 -42.3202 56 -40.5832 57 -42.3400 58 -39.8495 59 -42.3400 60 -39.8495 61 -41.9867 62 -39.7601 63 -41.9867 64 -39.7601 65 -41.4055 66 -39.6993 67 -41.4055 68 -39.6993 69 -40.0517 70 -41.0438 71 -40.0517 72 -41.0438 73 -43.8011 74 -44.1601 75 -43.8011 76 -44.1601 77 -44.1657 78 -44.1329 79 -44.1657 80 -44.1329 81 -44.0560 82 -44.0662 83 -44.0560 84 -44.0662 85 -43.4586 86 -44.0583 87 -43.4586 88 -44.0583 89 -45.4813 90 -43.3121 91 -45.4813 92 -43.3121 93 -45.4679 94 -43.2495 95 -45.4679 96 -43.2495 E-fermi : -1.7108 XC(G=0): -4.2458 alpha+bet : -3.1374 Fermi energy: -1.7108344286 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5520 2.00000 2 -28.5340 2.00000 3 -26.3420 2.00000 4 -26.3322 2.00000 5 -25.7310 2.00000 6 -25.6338 2.00000 7 -25.5443 2.00000 8 -25.4573 2.00000 9 -25.4254 2.00000 10 -25.1971 2.00000 11 -25.0814 2.00000 12 -25.0307 2.00000 13 -24.6393 2.00000 14 -24.6338 2.00000 15 -24.4605 2.00000 16 -24.4383 2.00000 17 -24.4076 2.00000 18 -24.3919 2.00000 19 -24.3538 2.00000 20 -24.3371 2.00000 21 -24.1576 2.00000 22 -24.0546 2.00000 23 -23.3344 2.00000 24 -23.3080 2.00000 25 -23.2035 2.00000 26 -23.1993 2.00000 27 -22.2076 2.00000 28 -22.2074 2.00000 29 -21.8483 2.00000 30 -21.8416 2.00000 31 -21.6717 2.00000 32 -21.5918 2.00000 33 -21.3073 2.00000 34 -21.1944 2.00000 35 -20.3893 2.00000 36 -20.3222 2.00000 37 -20.3152 2.00000 38 -20.2830 2.00000 39 -20.1195 2.00000 40 -20.0506 2.00000 41 -14.8506 2.00000 42 -14.4619 2.00000 43 -14.2017 2.00000 44 -14.1767 2.00000 45 -13.8736 2.00000 46 -13.7509 2.00000 47 -13.4929 2.00000 48 -13.1516 2.00000 49 -12.9587 2.00000 50 -12.8476 2.00000 51 -12.8377 2.00000 52 -12.8370 2.00000 53 -12.6098 2.00000 54 -12.5766 2.00000 55 -12.0607 2.00000 56 -11.8679 2.00000 57 -11.8021 2.00000 58 -11.6608 2.00000 59 -11.6058 2.00000 60 -11.3321 2.00000 61 -11.3044 2.00000 62 -11.2389 2.00000 63 -11.0645 2.00000 64 -10.9114 2.00000 65 -10.8361 2.00000 66 -10.7288 2.00000 67 -10.7221 2.00000 68 -10.7128 2.00000 69 -10.5984 2.00000 70 -10.4903 2.00000 71 -10.4075 2.00000 72 -10.2607 2.00000 73 -10.1896 2.00000 74 -10.0718 2.00000 75 -10.0438 2.00000 76 -10.0334 2.00000 77 -10.0003 2.00000 78 -9.7769 2.00000 79 -9.7728 2.00000 80 -9.7588 2.00000 81 -9.7487 2.00000 82 -9.6266 2.00000 83 -9.6213 2.00000 84 -9.4975 2.00000 85 -9.1893 2.00000 86 -8.8945 2.00000 87 -8.7488 2.00000 88 -8.6901 2.00000 89 -8.5258 2.00000 90 -8.4923 2.00000 91 -8.4879 2.00000 92 -8.3683 2.00000 93 -8.3653 2.00000 94 -8.3215 2.00000 95 -8.2301 2.00000 96 -8.1950 2.00000 97 -8.1100 2.00000 98 -8.1082 2.00000 99 -7.9974 2.00000 100 -7.9818 2.00000 101 -7.9189 2.00000 102 -7.9178 2.00000 103 -7.9109 2.00000 104 -7.8576 2.00000 105 -7.8411 2.00000 106 -7.8331 2.00000 107 -7.7703 2.00000 108 -7.7568 2.00000 109 -7.7391 2.00000 110 -7.5405 2.00000 111 -7.5349 2.00000 112 -7.5056 2.00000 113 -7.4711 2.00000 114 -7.3335 2.00000 115 -7.1698 2.00000 116 -6.9674 2.00000 117 -6.8097 2.00000 118 -6.7936 2.00000 119 -6.7917 2.00000 120 -6.7441 2.00000 121 -6.7182 2.00000 122 -6.6854 2.00000 123 -6.5106 2.00000 124 -6.5083 2.00000 125 -6.3534 2.00000 126 -6.3411 2.00000 127 -6.2562 2.00000 128 -6.2536 2.00000 129 -6.2042 2.00000 130 -6.0744 2.00000 131 -6.0614 2.00000 132 -6.0032 2.00000 133 -5.3991 2.00000 134 -5.3593 2.00000 135 -5.3523 2.00000 136 -5.2425 2.00000 137 -5.0819 2.00000 138 -5.0213 2.00000 139 -4.8855 2.00000 140 -4.7828 2.00000 141 -4.5398 2.00000 142 -4.5098 2.00000 143 -4.4526 2.00000 144 -4.3049 2.00000 145 -4.2876 2.00000 146 -4.1815 2.00000 147 -3.9475 2.00000 148 -3.9265 2.00000 149 -3.8191 2.00000 150 -3.8168 2.00000 151 -3.7156 2.00000 152 -3.6949 2.00000 153 -3.5616 2.00000 154 -3.4379 2.00000 155 -2.4836 2.00000 156 -2.4253 2.00000 157 -2.2600 2.00000 158 -2.1584 2.00000 159 -1.9606 2.00000 160 -1.9353 2.00000 161 -1.4890 0.00000 162 -0.2587 0.00000 163 0.0057 0.00000 164 0.3895 0.00000 165 1.0242 0.00000 166 1.2529 0.00000 167 1.5513 0.00000 168 1.8416 0.00000 169 1.9603 0.00000 170 1.9841 0.00000 171 1.9983 0.00000 172 2.2626 0.00000 173 2.4589 0.00000 174 2.4831 0.00000 175 2.6715 0.00000 176 2.7489 0.00000 177 2.8712 0.00000 178 2.9257 0.00000 179 2.9808 0.00000 180 2.9990 0.00000 181 3.0292 0.00000 182 3.1605 0.00000 183 3.2207 0.00000 184 3.2929 0.00000 185 3.4235 0.00000 186 3.4499 0.00000 187 3.5162 0.00000 188 3.7109 0.00000 189 3.7393 0.00000 190 3.7977 0.00000 191 3.8143 0.00000 192 3.9387 0.00000 193 4.0943 0.00000 194 4.1122 0.00000 195 4.1456 0.00000 196 4.1971 0.00000 197 4.2535 0.00000 198 4.4458 0.00000 199 4.4771 0.00000 200 4.5842 0.00000 201 4.7226 0.00000 202 4.9841 0.00000 203 4.9943 0.00000 204 5.0401 0.00000 205 5.1490 0.00000 206 5.2221 0.00000 207 5.2292 0.00000 208 5.2898 0.00000 209 5.3163 0.00000 210 5.3538 0.00000 211 5.4477 0.00000 212 5.5057 0.00000 213 5.5221 0.00000 214 5.5677 0.00000 215 5.6277 0.00000 216 5.6464 0.00000 217 5.7401 0.00000 218 5.7824 0.00000 219 5.7994 0.00000 220 5.8421 0.00000 221 5.8741 0.00000 222 5.9553 0.00000 223 5.9592 0.00000 224 6.0562 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5454 2.00000 2 -28.5364 2.00000 3 -26.3391 2.00000 4 -26.3342 2.00000 5 -25.7123 2.00000 6 -25.6660 2.00000 7 -25.5183 2.00000 8 -25.4768 2.00000 9 -25.3802 2.00000 10 -25.2670 2.00000 11 -25.0729 2.00000 12 -25.0486 2.00000 13 -24.6890 2.00000 14 -24.6788 2.00000 15 -24.4685 2.00000 16 -24.4540 2.00000 17 -24.4535 2.00000 18 -24.4430 2.00000 19 -24.2315 2.00000 20 -24.2002 2.00000 21 -24.1368 2.00000 22 -24.0598 2.00000 23 -23.3295 2.00000 24 -23.3163 2.00000 25 -23.2018 2.00000 26 -23.1998 2.00000 27 -22.2044 2.00000 28 -22.2042 2.00000 29 -21.8807 2.00000 30 -21.8804 2.00000 31 -21.6229 2.00000 32 -21.5836 2.00000 33 -21.2710 2.00000 34 -21.2172 2.00000 35 -20.3730 2.00000 36 -20.3332 2.00000 37 -20.3146 2.00000 38 -20.3049 2.00000 39 -20.0978 2.00000 40 -20.0632 2.00000 41 -14.8234 2.00000 42 -14.6494 2.00000 43 -14.1956 2.00000 44 -14.1826 2.00000 45 -13.8789 2.00000 46 -13.8030 2.00000 47 -13.3495 2.00000 48 -13.2711 2.00000 49 -13.0977 2.00000 50 -13.0570 2.00000 51 -12.7874 2.00000 52 -12.7618 2.00000 53 -12.5710 2.00000 54 -12.5146 2.00000 55 -11.9835 2.00000 56 -11.9441 2.00000 57 -11.6180 2.00000 58 -11.5383 2.00000 59 -11.5145 2.00000 60 -11.2931 2.00000 61 -11.2628 2.00000 62 -11.2555 2.00000 63 -11.0080 2.00000 64 -10.9144 2.00000 65 -10.8374 2.00000 66 -10.7944 2.00000 67 -10.7637 2.00000 68 -10.6586 2.00000 69 -10.5721 2.00000 70 -10.4915 2.00000 71 -10.3015 2.00000 72 -10.2360 2.00000 73 -10.1237 2.00000 74 -10.0914 2.00000 75 -10.0512 2.00000 76 -10.0186 2.00000 77 -9.9910 2.00000 78 -9.9855 2.00000 79 -9.7736 2.00000 80 -9.7636 2.00000 81 -9.7071 2.00000 82 -9.5999 2.00000 83 -9.5672 2.00000 84 -9.4676 2.00000 85 -9.1442 2.00000 86 -8.9026 2.00000 87 -8.8265 2.00000 88 -8.7169 2.00000 89 -8.5889 2.00000 90 -8.5591 2.00000 91 -8.3917 2.00000 92 -8.3627 2.00000 93 -8.3322 2.00000 94 -8.2984 2.00000 95 -8.2278 2.00000 96 -8.1581 2.00000 97 -8.1188 2.00000 98 -8.1177 2.00000 99 -8.0735 2.00000 100 -8.0453 2.00000 101 -8.0265 2.00000 102 -7.9859 2.00000 103 -7.9518 2.00000 104 -7.8468 2.00000 105 -7.8300 2.00000 106 -7.7779 2.00000 107 -7.7651 2.00000 108 -7.7133 2.00000 109 -7.6669 2.00000 110 -7.5606 2.00000 111 -7.5177 2.00000 112 -7.5175 2.00000 113 -7.4790 2.00000 114 -7.4717 2.00000 115 -7.1000 2.00000 116 -7.0511 2.00000 117 -6.8379 2.00000 118 -6.8311 2.00000 119 -6.7500 2.00000 120 -6.7266 2.00000 121 -6.7146 2.00000 122 -6.6716 2.00000 123 -6.4369 2.00000 124 -6.4231 2.00000 125 -6.3613 2.00000 126 -6.3463 2.00000 127 -6.3023 2.00000 128 -6.2299 2.00000 129 -6.2041 2.00000 130 -6.1791 2.00000 131 -6.1147 2.00000 132 -6.0910 2.00000 133 -5.4245 2.00000 134 -5.3961 2.00000 135 -5.3325 2.00000 136 -5.2526 2.00000 137 -5.0542 2.00000 138 -5.0192 2.00000 139 -4.8634 2.00000 140 -4.8212 2.00000 141 -4.5310 2.00000 142 -4.5259 2.00000 143 -4.3909 2.00000 144 -4.3325 2.00000 145 -4.2958 2.00000 146 -4.2562 2.00000 147 -3.9619 2.00000 148 -3.9550 2.00000 149 -3.8006 2.00000 150 -3.7845 2.00000 151 -3.7184 2.00000 152 -3.7165 2.00000 153 -3.5203 2.00000 154 -3.4585 2.00000 155 -2.4557 2.00000 156 -2.4281 2.00000 157 -2.2314 2.00000 158 -2.1812 2.00000 159 -1.9611 2.00000 160 -1.9490 2.00000 161 -1.1391 0.00000 162 -0.4260 0.00000 163 0.3492 0.00000 164 0.5033 0.00000 165 0.7369 0.00000 166 1.2090 0.00000 167 1.4803 0.00000 168 1.6675 0.00000 169 1.8314 0.00000 170 1.8588 0.00000 171 2.1825 0.00000 172 2.3402 0.00000 173 2.4706 0.00000 174 2.4744 0.00000 175 2.5824 0.00000 176 2.7150 0.00000 177 2.7976 0.00000 178 2.8969 0.00000 179 3.0714 0.00000 180 3.0764 0.00000 181 3.1171 0.00000 182 3.1636 0.00000 183 3.2985 0.00000 184 3.3699 0.00000 185 3.3860 0.00000 186 3.4617 0.00000 187 3.5225 0.00000 188 3.6374 0.00000 189 3.7823 0.00000 190 3.8192 0.00000 191 3.8973 0.00000 192 4.0189 0.00000 193 4.2006 0.00000 194 4.2258 0.00000 195 4.3024 0.00000 196 4.3624 0.00000 197 4.4007 0.00000 198 4.5091 0.00000 199 4.5924 0.00000 200 4.6293 0.00000 201 4.7901 0.00000 202 4.7999 0.00000 203 4.8646 0.00000 204 4.9894 0.00000 205 5.0310 0.00000 206 5.0936 0.00000 207 5.1134 0.00000 208 5.2187 0.00000 209 5.2674 0.00000 210 5.3865 0.00000 211 5.4137 0.00000 212 5.4483 0.00000 213 5.5360 0.00000 214 5.5671 0.00000 215 5.6331 0.00000 216 5.6358 0.00000 217 5.7354 0.00000 218 5.7788 0.00000 219 5.7936 0.00000 220 5.8236 0.00000 221 5.8960 0.00000 222 5.9266 0.00000 223 6.0223 0.00000 224 6.0278 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5431 2.00000 2 -28.5431 2.00000 3 -26.3370 2.00000 4 -26.3370 2.00000 5 -25.6777 2.00000 6 -25.6777 2.00000 7 -25.5549 2.00000 8 -25.5549 2.00000 9 -25.2331 2.00000 10 -25.2331 2.00000 11 -25.0901 2.00000 12 -25.0901 2.00000 13 -24.6352 2.00000 14 -24.6352 2.00000 15 -24.4495 2.00000 16 -24.4495 2.00000 17 -24.3990 2.00000 18 -24.3990 2.00000 19 -24.3464 2.00000 20 -24.3464 2.00000 21 -24.1017 2.00000 22 -24.1017 2.00000 23 -23.3217 2.00000 24 -23.3217 2.00000 25 -23.2014 2.00000 26 -23.2014 2.00000 27 -22.2075 2.00000 28 -22.2075 2.00000 29 -21.8463 2.00000 30 -21.8463 2.00000 31 -21.6300 2.00000 32 -21.6300 2.00000 33 -21.2550 2.00000 34 -21.2550 2.00000 35 -20.3519 2.00000 36 -20.3519 2.00000 37 -20.2975 2.00000 38 -20.2975 2.00000 39 -20.0866 2.00000 40 -20.0866 2.00000 41 -14.7073 2.00000 42 -14.7073 2.00000 43 -14.1888 2.00000 44 -14.1888 2.00000 45 -13.6392 2.00000 46 -13.6392 2.00000 47 -13.4643 2.00000 48 -13.4643 2.00000 49 -12.9125 2.00000 50 -12.9125 2.00000 51 -12.8199 2.00000 52 -12.8199 2.00000 53 -12.6354 2.00000 54 -12.6354 2.00000 55 -11.9219 2.00000 56 -11.9219 2.00000 57 -11.6697 2.00000 58 -11.6697 2.00000 59 -11.5036 2.00000 60 -11.5036 2.00000 61 -11.2923 2.00000 62 -11.2923 2.00000 63 -10.9570 2.00000 64 -10.9570 2.00000 65 -10.8035 2.00000 66 -10.8035 2.00000 67 -10.7648 2.00000 68 -10.7648 2.00000 69 -10.5710 2.00000 70 -10.5710 2.00000 71 -10.3125 2.00000 72 -10.3125 2.00000 73 -10.1060 2.00000 74 -10.1060 2.00000 75 -10.0429 2.00000 76 -10.0429 2.00000 77 -9.8492 2.00000 78 -9.8492 2.00000 79 -9.7447 2.00000 80 -9.7447 2.00000 81 -9.7101 2.00000 82 -9.7101 2.00000 83 -9.5880 2.00000 84 -9.5880 2.00000 85 -9.0095 2.00000 86 -9.0095 2.00000 87 -8.7138 2.00000 88 -8.7138 2.00000 89 -8.5180 2.00000 90 -8.5180 2.00000 91 -8.4623 2.00000 92 -8.4623 2.00000 93 -8.3279 2.00000 94 -8.3279 2.00000 95 -8.1780 2.00000 96 -8.1780 2.00000 97 -8.1206 2.00000 98 -8.1206 2.00000 99 -8.0328 2.00000 100 -8.0328 2.00000 101 -7.9758 2.00000 102 -7.9758 2.00000 103 -7.8614 2.00000 104 -7.8614 2.00000 105 -7.7767 2.00000 106 -7.7767 2.00000 107 -7.7438 2.00000 108 -7.7438 2.00000 109 -7.5877 2.00000 110 -7.5877 2.00000 111 -7.4980 2.00000 112 -7.4980 2.00000 113 -7.4767 2.00000 114 -7.4767 2.00000 115 -7.1172 2.00000 116 -7.1172 2.00000 117 -6.8900 2.00000 118 -6.8900 2.00000 119 -6.7175 2.00000 120 -6.7175 2.00000 121 -6.6981 2.00000 122 -6.6981 2.00000 123 -6.4593 2.00000 124 -6.4593 2.00000 125 -6.3279 2.00000 126 -6.3279 2.00000 127 -6.2342 2.00000 128 -6.2342 2.00000 129 -6.1752 2.00000 130 -6.1752 2.00000 131 -6.0379 2.00000 132 -6.0379 2.00000 133 -5.3555 2.00000 134 -5.3555 2.00000 135 -5.2943 2.00000 136 -5.2943 2.00000 137 -5.0622 2.00000 138 -5.0622 2.00000 139 -4.8273 2.00000 140 -4.8273 2.00000 141 -4.5144 2.00000 142 -4.5144 2.00000 143 -4.3513 2.00000 144 -4.3513 2.00000 145 -4.2855 2.00000 146 -4.2855 2.00000 147 -3.9515 2.00000 148 -3.9515 2.00000 149 -3.7845 2.00000 150 -3.7845 2.00000 151 -3.7381 2.00000 152 -3.7381 2.00000 153 -3.4927 2.00000 154 -3.4927 2.00000 155 -2.4465 2.00000 156 -2.4465 2.00000 157 -2.2090 2.00000 158 -2.2090 2.00000 159 -1.9532 2.00000 160 -1.9532 2.00000 161 -1.0600 0.00000 162 -1.0600 0.00000 163 0.4107 0.00000 164 0.4107 0.00000 165 1.2408 0.00000 166 1.2408 0.00000 167 1.5833 0.00000 168 1.5833 0.00000 169 1.9340 0.00000 170 1.9340 0.00000 171 2.1752 0.00000 172 2.1752 0.00000 173 2.4920 0.00000 174 2.4920 0.00000 175 2.6396 0.00000 176 2.6396 0.00000 177 2.8879 0.00000 178 2.8879 0.00000 179 2.9921 0.00000 180 2.9921 0.00000 181 3.1011 0.00000 182 3.1011 0.00000 183 3.2157 0.00000 184 3.2157 0.00000 185 3.4531 0.00000 186 3.4531 0.00000 187 3.5801 0.00000 188 3.5801 0.00000 189 3.6918 0.00000 190 3.6918 0.00000 191 3.9127 0.00000 192 3.9127 0.00000 193 4.2679 0.00000 194 4.2679 0.00000 195 4.3658 0.00000 196 4.3658 0.00000 197 4.4842 0.00000 198 4.4842 0.00000 199 4.6082 0.00000 200 4.6082 0.00000 201 4.7911 0.00000 202 4.7911 0.00000 203 4.9230 0.00000 204 4.9230 0.00000 205 4.9905 0.00000 206 4.9905 0.00000 207 5.2047 0.00000 208 5.2047 0.00000 209 5.2359 0.00000 210 5.2359 0.00000 211 5.4456 0.00000 212 5.4456 0.00000 213 5.5121 0.00000 214 5.5121 0.00000 215 5.6046 0.00000 216 5.6046 0.00000 217 5.7217 0.00000 218 5.7217 0.00000 219 5.8375 0.00000 220 5.8375 0.00000 221 5.9115 0.00000 222 5.9115 0.00000 223 5.9742 0.00000 224 5.9742 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5411 2.00000 2 -28.5407 2.00000 3 -26.3377 2.00000 4 -26.3354 2.00000 5 -25.6734 2.00000 6 -25.6537 2.00000 7 -25.5831 2.00000 8 -25.5692 2.00000 9 -25.2266 2.00000 10 -25.2146 2.00000 11 -25.1099 2.00000 12 -25.1062 2.00000 13 -24.6956 2.00000 14 -24.6907 2.00000 15 -24.4659 2.00000 16 -24.4520 2.00000 17 -24.4486 2.00000 18 -24.4478 2.00000 19 -24.2181 2.00000 20 -24.2172 2.00000 21 -24.0938 2.00000 22 -24.0909 2.00000 23 -23.3297 2.00000 24 -23.3156 2.00000 25 -23.2023 2.00000 26 -23.2003 2.00000 27 -22.2061 2.00000 28 -22.2025 2.00000 29 -21.8899 2.00000 30 -21.8767 2.00000 31 -21.6121 2.00000 32 -21.5824 2.00000 33 -21.2754 2.00000 34 -21.2193 2.00000 35 -20.3734 2.00000 36 -20.3377 2.00000 37 -20.3111 2.00000 38 -20.3036 2.00000 39 -20.1041 2.00000 40 -20.0565 2.00000 41 -14.7717 2.00000 42 -14.7368 2.00000 43 -14.1970 2.00000 44 -14.1804 2.00000 45 -13.7499 2.00000 46 -13.7420 2.00000 47 -13.4393 2.00000 48 -13.3710 2.00000 49 -13.1047 2.00000 50 -13.0590 2.00000 51 -12.8188 2.00000 52 -12.7518 2.00000 53 -12.5513 2.00000 54 -12.5445 2.00000 55 -11.8773 2.00000 56 -11.7914 2.00000 57 -11.7034 2.00000 58 -11.6718 2.00000 59 -11.4666 2.00000 60 -11.3281 2.00000 61 -11.3169 2.00000 62 -11.1608 2.00000 63 -11.0006 2.00000 64 -10.9206 2.00000 65 -10.8355 2.00000 66 -10.8273 2.00000 67 -10.7818 2.00000 68 -10.6775 2.00000 69 -10.6053 2.00000 70 -10.4416 2.00000 71 -10.2618 2.00000 72 -10.2285 2.00000 73 -10.1001 2.00000 74 -10.0951 2.00000 75 -10.0509 2.00000 76 -10.0116 2.00000 77 -9.9985 2.00000 78 -9.9622 2.00000 79 -9.7404 2.00000 80 -9.7000 2.00000 81 -9.6990 2.00000 82 -9.6911 2.00000 83 -9.5534 2.00000 84 -9.5442 2.00000 85 -9.0947 2.00000 86 -9.0393 2.00000 87 -8.7595 2.00000 88 -8.7561 2.00000 89 -8.6308 2.00000 90 -8.5658 2.00000 91 -8.3913 2.00000 92 -8.3653 2.00000 93 -8.3022 2.00000 94 -8.3020 2.00000 95 -8.1950 2.00000 96 -8.1906 2.00000 97 -8.1220 2.00000 98 -8.1193 2.00000 99 -8.0901 2.00000 100 -8.0681 2.00000 101 -8.0070 2.00000 102 -7.9887 2.00000 103 -7.8925 2.00000 104 -7.8685 2.00000 105 -7.7871 2.00000 106 -7.7713 2.00000 107 -7.6839 2.00000 108 -7.6706 2.00000 109 -7.6076 2.00000 110 -7.5761 2.00000 111 -7.5725 2.00000 112 -7.4926 2.00000 113 -7.4771 2.00000 114 -7.4344 2.00000 115 -7.2014 2.00000 116 -7.0546 2.00000 117 -7.0020 2.00000 118 -6.7774 2.00000 119 -6.7512 2.00000 120 -6.7338 2.00000 121 -6.7001 2.00000 122 -6.6522 2.00000 123 -6.4825 2.00000 124 -6.3977 2.00000 125 -6.3738 2.00000 126 -6.2997 2.00000 127 -6.2885 2.00000 128 -6.2446 2.00000 129 -6.2044 2.00000 130 -6.1907 2.00000 131 -6.1000 2.00000 132 -6.0967 2.00000 133 -5.4544 2.00000 134 -5.3671 2.00000 135 -5.3177 2.00000 136 -5.2316 2.00000 137 -5.0532 2.00000 138 -5.0065 2.00000 139 -4.8742 2.00000 140 -4.8524 2.00000 141 -4.5602 2.00000 142 -4.4561 2.00000 143 -4.4182 2.00000 144 -4.3510 2.00000 145 -4.2787 2.00000 146 -4.2567 2.00000 147 -3.9591 2.00000 148 -3.9494 2.00000 149 -3.8347 2.00000 150 -3.7584 2.00000 151 -3.7327 2.00000 152 -3.7266 2.00000 153 -3.5017 2.00000 154 -3.4585 2.00000 155 -2.4661 2.00000 156 -2.4262 2.00000 157 -2.2405 2.00000 158 -2.1672 2.00000 159 -1.9623 2.00000 160 -1.9434 2.00000 161 -0.8571 0.00000 162 -0.7344 0.00000 163 0.2479 0.00000 164 0.3199 0.00000 165 0.9673 0.00000 166 1.0758 0.00000 167 1.5285 0.00000 168 1.6982 0.00000 169 2.0573 0.00000 170 2.0985 0.00000 171 2.2146 0.00000 172 2.2948 0.00000 173 2.4443 0.00000 174 2.5690 0.00000 175 2.6647 0.00000 176 2.6735 0.00000 177 2.8080 0.00000 178 2.9143 0.00000 179 3.0106 0.00000 180 3.1133 0.00000 181 3.1328 0.00000 182 3.1597 0.00000 183 3.2498 0.00000 184 3.2628 0.00000 185 3.3323 0.00000 186 3.4477 0.00000 187 3.5556 0.00000 188 3.5892 0.00000 189 3.6935 0.00000 190 3.6940 0.00000 191 3.9014 0.00000 192 3.9140 0.00000 193 4.1526 0.00000 194 4.1537 0.00000 195 4.3043 0.00000 196 4.3958 0.00000 197 4.4862 0.00000 198 4.5039 0.00000 199 4.6613 0.00000 200 4.6750 0.00000 201 4.7887 0.00000 202 4.8251 0.00000 203 4.8357 0.00000 204 4.9549 0.00000 205 4.9753 0.00000 206 5.0003 0.00000 207 5.0593 0.00000 208 5.1766 0.00000 209 5.2307 0.00000 210 5.3362 0.00000 211 5.3995 0.00000 212 5.4690 0.00000 213 5.5753 0.00000 214 5.5974 0.00000 215 5.6361 0.00000 216 5.6501 0.00000 217 5.6859 0.00000 218 5.6943 0.00000 219 5.7575 0.00000 220 5.8358 0.00000 221 5.8674 0.00000 222 5.8906 0.00000 223 5.9355 0.00000 224 5.9872 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.003 9.686 30.975 -0.004 0.011 -0.006 -0.007 0.024 -0.013 -0.001 -0.004 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.003 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.011 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.009 0.003 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.042 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.117 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.006 0.017 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.005 0.044 -0.010 0.021 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.012 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288974 Edisp (eV): -5.32935 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79104.57720 79527.96363-86041.93713 -397.02134 379.27685 326.48902 Hartree 83888.85792 84224.85573-78273.23807 -205.75888 184.28837 189.32340 E(xc) -1470.77677 -1470.09378 -1473.72086 -0.95077 1.03726 0.89773 Local ************************159951.25827 566.46013 -524.29187 -487.99787 n-local -843.08816 -835.13815 -857.13900 -2.74057 0.63749 1.01135 augment 207.50284 208.50182 219.86692 2.32378 -2.57062 -1.69701 Kinetic 6074.41739 6074.84051 6264.99563 38.10096 -38.28407 -28.94223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76201 -6.54818 -5.89892 0.09824 -0.09539 -0.00702 ------------------------------------------------------------------------------------- Total 3.53261 0.49671 -3.07452 0.51155 -0.00199 -0.92263 in kB 3.04935 0.42876 -2.65393 0.44157 -0.00172 -0.79642 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+01 0.633E+00 0.147E+03 -.295E+01 -.226E+00 -.148E+03 -.743E+00 -.423E+00 0.145E+01 -.594E-04 -.854E-04 0.144E-02 0.366E+01 0.633E+00 0.147E+03 -.295E+01 -.226E+00 -.148E+03 -.743E+00 -.423E+00 0.145E+01 -.594E-04 -.854E-04 0.144E-02 -.657E+00 0.113E+01 -.281E+03 0.429E+00 -.174E+01 0.280E+03 0.219E+00 0.605E+00 0.111E+01 -.242E-03 0.139E-03 -.142E-02 -.657E+00 0.113E+01 -.281E+03 0.429E+00 -.174E+01 0.280E+03 0.219E+00 0.605E+00 0.111E+01 -.242E-03 0.139E-03 -.142E-02 -.829E+01 -.592E+01 -.291E+03 0.707E+01 0.746E+01 0.285E+03 0.121E+01 -.161E+01 0.595E+01 0.323E-05 0.770E-04 -.941E-03 0.482E+01 0.348E+01 0.993E+03 -.604E+01 -.636E+01 -.999E+03 0.120E+01 0.279E+01 0.601E+01 -.116E-02 0.121E-02 0.280E-02 -.829E+01 -.592E+01 -.291E+03 0.707E+01 0.746E+01 0.285E+03 0.121E+01 -.161E+01 0.595E+01 0.323E-05 0.770E-04 -.941E-03 0.482E+01 0.348E+01 0.993E+03 -.604E+01 -.636E+01 -.999E+03 0.120E+01 0.279E+01 0.601E+01 -.116E-02 0.121E-02 0.280E-02 -.188E+03 0.111E+03 -.182E+03 0.223E+03 -.133E+03 0.173E+03 -.357E+02 0.222E+02 0.973E+01 -.859E-03 -.110E-02 -.130E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.335E+02 -.255E+02 0.191E+02 0.348E-02 -.115E-02 0.340E-02 -.188E+03 0.111E+03 -.182E+03 0.223E+03 -.133E+03 0.173E+03 -.357E+02 0.222E+02 0.973E+01 -.859E-03 -.110E-02 -.130E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.335E+02 -.255E+02 0.191E+02 0.348E-02 -.115E-02 0.340E-02 -.121E+02 -.865E+02 -.866E+03 0.136E+02 0.969E+02 0.897E+03 -.149E+01 -.104E+02 -.306E+02 -.102E-02 -.476E-03 -.227E-02 -.165E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.129E+04 -.331E+01 0.421E+02 0.328E+02 0.421E-02 -.111E-03 0.448E-02 -.121E+02 -.865E+02 -.866E+03 0.136E+02 0.969E+02 0.897E+03 -.149E+01 -.104E+02 -.306E+02 -.102E-02 -.476E-03 -.227E-02 -.165E+02 0.234E+03 0.125E+04 0.198E+02 -.276E+03 -.129E+04 -.331E+01 0.421E+02 0.328E+02 0.421E-02 -.111E-03 0.448E-02 0.263E+01 -.206E+03 0.279E+02 -.391E+01 0.248E+03 -.581E+02 0.127E+01 -.414E+02 0.302E+02 0.434E-03 0.954E-03 0.149E-02 0.612E+02 0.994E+02 0.479E+03 -.661E+02 -.113E+03 -.449E+03 0.494E+01 0.133E+02 -.295E+02 0.294E-02 0.474E-03 0.415E-02 0.263E+01 -.206E+03 0.279E+02 -.391E+01 0.248E+03 -.581E+02 0.127E+01 -.414E+02 0.302E+02 0.434E-03 0.954E-03 0.149E-02 0.612E+02 0.994E+02 0.479E+03 -.661E+02 -.113E+03 -.449E+03 0.494E+01 0.133E+02 -.295E+02 0.294E-02 0.474E-03 0.415E-02 0.176E+03 0.142E+03 -.228E+03 -.211E+03 -.168E+03 0.220E+03 0.344E+02 0.263E+02 0.863E+01 -.832E-03 0.105E-02 -.245E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.729E+01 0.306E-03 -.150E-02 0.440E-02 0.176E+03 0.142E+03 -.228E+03 -.211E+03 -.168E+03 0.220E+03 0.344E+02 0.263E+02 0.863E+01 -.832E-03 0.105E-02 -.245E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.729E+01 0.306E-03 -.150E-02 0.440E-02 -.961E+01 -.165E+02 0.200E+03 -.368E+01 0.105E+02 -.235E+03 0.133E+02 0.595E+01 0.357E+02 0.120E-02 0.138E-02 0.363E-02 0.186E+02 0.294E+02 0.599E+03 -.960E+01 -.408E+02 -.572E+03 -.898E+01 0.114E+02 -.269E+02 0.337E-02 -.364E-02 0.366E-02 -.961E+01 -.165E+02 0.200E+03 -.368E+01 0.105E+02 -.235E+03 0.133E+02 0.595E+01 0.357E+02 0.120E-02 0.138E-02 0.363E-02 0.186E+02 0.294E+02 0.599E+03 -.960E+01 -.408E+02 -.572E+03 -.898E+01 0.114E+02 -.269E+02 0.337E-02 -.364E-02 0.366E-02 -.340E+02 0.396E+02 0.939E+02 0.695E+02 -.505E+02 -.738E+02 -.355E+02 0.110E+02 -.201E+02 0.265E-02 -.541E-02 0.420E-02 0.460E+02 -.550E+02 0.742E+03 -.693E+02 0.630E+02 -.731E+03 0.233E+02 -.795E+01 -.105E+02 0.186E-02 0.195E-02 0.290E-02 -.340E+02 0.396E+02 0.939E+02 0.695E+02 -.505E+02 -.738E+02 -.355E+02 0.110E+02 -.201E+02 0.265E-02 -.541E-02 0.420E-02 0.460E+02 -.550E+02 0.742E+03 -.693E+02 0.630E+02 -.731E+03 0.233E+02 -.795E+01 -.105E+02 0.186E-02 0.195E-02 0.290E-02 0.537E+02 -.284E+02 0.175E+03 -.748E+02 0.386E+02 -.145E+03 0.211E+02 -.102E+02 -.303E+02 0.245E-02 0.224E-02 0.294E-02 -.571E+02 -.102E+02 0.515E+03 0.431E+02 -.298E+01 -.489E+03 0.140E+02 0.132E+02 -.263E+02 0.219E-02 -.345E-03 0.703E-02 0.537E+02 -.284E+02 0.175E+03 -.748E+02 0.386E+02 -.145E+03 0.211E+02 -.102E+02 -.303E+02 0.245E-02 0.224E-02 0.294E-02 -.571E+02 -.102E+02 0.515E+03 0.431E+02 -.298E+01 -.489E+03 0.140E+02 0.132E+02 -.263E+02 0.219E-02 -.345E-03 0.703E-02 0.165E+01 -.745E+01 -.761E+03 -.193E+02 0.916E+01 0.789E+03 0.176E+02 -.170E+01 -.281E+02 -.139E-02 0.121E-02 -.375E-02 0.352E+02 0.619E+01 -.109E+04 -.563E+02 0.961E+01 0.112E+04 0.211E+02 -.158E+02 -.282E+02 -.242E-02 -.255E-02 -.559E-02 0.165E+01 -.745E+01 -.761E+03 -.193E+02 0.916E+01 0.789E+03 0.176E+02 -.170E+01 -.281E+02 -.139E-02 0.121E-02 -.375E-02 0.352E+02 0.619E+01 -.109E+04 -.563E+02 0.961E+01 0.112E+04 0.211E+02 -.158E+02 -.282E+02 -.242E-02 -.255E-02 -.559E-02 0.262E+01 0.455E-01 -.781E+03 0.141E+02 0.284E+01 0.808E+03 -.168E+02 -.286E+01 -.267E+02 -.235E-02 -.953E-04 -.425E-02 -.341E+02 0.998E+01 -.108E+04 0.558E+02 0.768E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.316E-02 0.367E-03 -.498E-02 0.262E+01 0.455E-01 -.781E+03 0.141E+02 0.284E+01 0.808E+03 -.168E+02 -.286E+01 -.267E+02 -.235E-02 -.953E-04 -.425E-02 -.341E+02 0.998E+01 -.108E+04 0.558E+02 0.768E+01 0.111E+04 -.217E+02 -.177E+02 -.269E+02 -.316E-02 0.367E-03 -.498E-02 -.349E+02 -.260E+02 -.110E+04 0.632E+02 0.268E+02 0.107E+04 -.283E+02 -.843E+00 0.312E+02 -.709E-02 0.459E-02 -.679E-02 0.526E+01 -.753E+01 -.395E+03 -.394E+01 0.229E+02 0.420E+03 -.130E+01 -.153E+02 -.248E+02 -.313E-02 0.753E-03 -.257E-02 -.349E+02 -.260E+02 -.110E+04 0.632E+02 0.268E+02 0.107E+04 -.283E+02 -.843E+00 0.312E+02 -.709E-02 0.459E-02 -.679E-02 0.526E+01 -.753E+01 -.395E+03 -.394E+01 0.229E+02 0.420E+03 -.130E+01 -.153E+02 -.248E+02 -.313E-02 0.753E-03 -.257E-02 0.117E+02 -.532E+02 -.238E+02 -.137E+02 0.596E+02 0.289E+02 0.200E+01 -.637E+01 -.503E+01 0.283E-04 -.506E-04 0.300E-03 0.180E+01 0.125E+02 0.174E+03 -.616E-02 -.154E+02 -.178E+03 -.177E+01 0.290E+01 0.452E+01 0.766E-04 -.813E-04 0.761E-03 0.117E+02 -.532E+02 -.238E+02 -.137E+02 0.596E+02 0.289E+02 0.200E+01 -.637E+01 -.503E+01 0.283E-04 -.506E-04 0.300E-03 0.180E+01 0.125E+02 0.174E+03 -.616E-02 -.154E+02 -.178E+03 -.177E+01 0.290E+01 0.452E+01 0.766E-04 -.813E-04 0.761E-03 -.485E+02 0.302E+02 -.639E+01 0.545E+02 -.346E+02 0.987E+01 -.603E+01 0.438E+01 -.347E+01 -.619E-04 0.641E-04 0.427E-03 0.414E+02 -.241E+02 0.138E+03 -.469E+02 0.293E+02 -.140E+03 0.541E+01 -.511E+01 0.237E+01 0.742E-04 -.958E-04 0.673E-03 -.485E+02 0.302E+02 -.639E+01 0.545E+02 -.346E+02 0.987E+01 -.603E+01 0.438E+01 -.347E+01 -.619E-04 0.641E-04 0.427E-03 0.414E+02 -.241E+02 0.138E+03 -.469E+02 0.293E+02 -.140E+03 0.541E+01 -.511E+01 0.237E+01 0.742E-04 -.958E-04 0.673E-03 0.567E+02 0.495E+02 0.599E+02 -.627E+02 -.544E+02 -.630E+02 0.599E+01 0.488E+01 0.314E+01 0.151E-03 -.274E-03 0.688E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.414E+00 -.248E-03 -.676E-04 0.608E-03 0.567E+02 0.495E+02 0.599E+02 -.627E+02 -.544E+02 -.630E+02 0.599E+01 0.488E+01 0.314E+01 0.151E-03 -.274E-03 0.688E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.414E+00 -.248E-03 -.676E-04 0.608E-03 0.258E+02 -.596E+02 0.217E+02 -.287E+02 0.670E+02 -.222E+02 0.285E+01 -.741E+01 0.502E+00 0.479E-04 0.872E-04 0.610E-03 -.949E+01 0.232E+02 0.190E+03 0.102E+02 -.287E+02 -.195E+03 -.654E+00 0.554E+01 0.464E+01 -.261E-04 0.183E-03 0.641E-03 0.258E+02 -.596E+02 0.217E+02 -.287E+02 0.670E+02 -.222E+02 0.285E+01 -.741E+01 0.502E+00 0.479E-04 0.872E-04 0.610E-03 -.949E+01 0.232E+02 0.190E+03 0.102E+02 -.287E+02 -.195E+03 -.654E+00 0.554E+01 0.464E+01 -.261E-04 0.183E-03 0.641E-03 -.691E+02 -.171E+02 0.719E+02 0.765E+02 0.182E+02 -.748E+02 -.738E+01 -.110E+01 0.288E+01 -.142E-03 0.729E-04 0.759E-03 0.102E+00 -.260E+01 0.160E+03 -.334E+01 0.314E+01 -.165E+03 0.326E+01 -.529E+00 0.461E+01 -.213E-04 -.721E-05 0.621E-03 -.691E+02 -.171E+02 0.719E+02 0.765E+02 0.182E+02 -.748E+02 -.738E+01 -.110E+01 0.288E+01 -.142E-03 0.729E-04 0.759E-03 0.102E+00 -.260E+01 0.160E+03 -.334E+01 0.314E+01 -.165E+03 0.326E+01 -.529E+00 0.461E+01 -.213E-04 -.721E-05 0.621E-03 0.295E+02 0.272E+02 0.819E+02 -.317E+02 -.311E+02 -.857E+02 0.215E+01 0.389E+01 0.381E+01 0.260E-04 0.225E-03 0.676E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.685E+01 -.392E+01 0.161E+01 0.209E-03 0.641E-04 0.805E-03 0.295E+02 0.272E+02 0.819E+02 -.317E+02 -.311E+02 -.857E+02 0.215E+01 0.389E+01 0.381E+01 0.260E-04 0.225E-03 0.676E-03 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.378E+02 -.115E+03 -.685E+01 -.392E+01 0.161E+01 0.209E-03 0.641E-04 0.805E-03 0.301E+01 -.211E+02 -.408E+02 -.420E+01 0.255E+02 0.350E+02 0.121E+01 -.430E+01 0.573E+01 -.706E-04 0.286E-04 -.317E-03 0.161E+02 0.617E+02 -.147E+03 -.163E+02 -.688E+02 0.144E+03 0.280E+00 0.709E+01 0.261E+01 0.284E-04 -.213E-03 -.768E-03 0.301E+01 -.211E+02 -.408E+02 -.420E+01 0.255E+02 0.350E+02 0.121E+01 -.430E+01 0.573E+01 -.706E-04 0.286E-04 -.317E-03 0.161E+02 0.617E+02 -.147E+03 -.163E+02 -.688E+02 0.144E+03 0.280E+00 0.709E+01 0.261E+01 0.284E-04 -.213E-03 -.768E-03 -.495E+02 0.138E+02 -.105E+03 0.558E+02 -.179E+02 0.104E+03 -.626E+01 0.401E+01 0.137E+01 0.809E-04 0.299E-04 -.610E-03 -.509E+02 -.206E+02 -.150E+03 0.573E+02 0.231E+02 0.147E+03 -.633E+01 -.251E+01 0.305E+01 0.299E-03 -.713E-04 -.907E-03 -.495E+02 0.138E+02 -.105E+03 0.558E+02 -.179E+02 0.104E+03 -.626E+01 0.401E+01 0.137E+01 0.809E-04 0.299E-04 -.610E-03 -.509E+02 -.206E+02 -.150E+03 0.573E+02 0.231E+02 0.147E+03 -.633E+01 -.251E+01 0.305E+01 0.299E-03 -.713E-04 -.907E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.401E+01 0.149E+01 0.765E-04 0.482E-04 -.545E-03 0.512E+02 -.173E+02 -.147E+03 -.577E+02 0.197E+02 0.143E+03 0.645E+01 -.232E+01 0.320E+01 0.125E-04 -.550E-04 -.658E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.401E+01 0.149E+01 0.765E-04 0.482E-04 -.545E-03 0.512E+02 -.173E+02 -.147E+03 -.577E+02 0.197E+02 0.143E+03 0.645E+01 -.232E+01 0.320E+01 0.125E-04 -.550E-04 -.658E-03 -.294E+01 -.135E+02 -.467E+02 0.402E+01 0.173E+02 0.415E+02 -.111E+01 -.374E+01 0.524E+01 -.759E-04 -.133E-03 -.371E-03 -.134E+02 0.661E+02 -.154E+03 0.135E+02 -.736E+02 0.152E+03 -.106E+00 0.747E+01 0.206E+01 -.237E-03 0.894E-04 -.769E-03 -.294E+01 -.135E+02 -.467E+02 0.402E+01 0.173E+02 0.415E+02 -.111E+01 -.374E+01 0.524E+01 -.759E-04 -.133E-03 -.371E-03 -.134E+02 0.661E+02 -.154E+03 0.135E+02 -.736E+02 0.152E+03 -.106E+00 0.747E+01 0.206E+01 -.237E-03 0.894E-04 -.769E-03 0.540E+02 -.610E+02 -.205E+03 -.595E+02 0.672E+02 0.207E+03 0.553E+01 -.616E+01 -.156E+01 0.130E-04 -.188E-03 -.989E-03 0.390E+02 0.112E+02 -.325E+01 -.457E+02 -.128E+02 -.867E+00 0.667E+01 0.160E+01 0.407E+01 -.105E-04 0.134E-03 -.774E-04 0.540E+02 -.610E+02 -.205E+03 -.595E+02 0.672E+02 0.207E+03 0.553E+01 -.616E+01 -.156E+01 0.130E-04 -.188E-03 -.989E-03 0.390E+02 0.112E+02 -.325E+01 -.457E+02 -.128E+02 -.867E+00 0.667E+01 0.160E+01 0.407E+01 -.105E-04 0.134E-03 -.774E-04 0.376E+00 0.523E+02 -.248E+03 -.441E+00 -.579E+02 0.254E+03 0.444E-01 0.563E+01 -.629E+01 -.243E-03 0.965E-04 -.737E-03 -.333E+02 0.220E+02 -.587E+01 0.396E+02 -.247E+02 0.196E+01 -.633E+01 0.267E+01 0.388E+01 -.883E-05 -.119E-04 -.199E-03 0.376E+00 0.523E+02 -.248E+03 -.441E+00 -.579E+02 0.254E+03 0.444E-01 0.563E+01 -.629E+01 -.243E-03 0.965E-04 -.737E-03 -.333E+02 0.220E+02 -.587E+01 0.396E+02 -.247E+02 0.196E+01 -.633E+01 0.267E+01 0.388E+01 -.883E-05 -.119E-04 -.199E-03 ----------------------------------------------------------------------------------------------- 0.358E+01 0.326E+02 0.152E+03 -.405E-12 -.469E-12 0.341E-11 -.358E+01 -.326E+02 -.152E+03 0.268E-02 -.386E-03 0.240E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17339 -0.14464 15.13969 -0.024821 -0.001122 0.010655 3.43185 4.80565 15.13969 -0.024821 -0.001122 0.010655 6.91567 9.13949 21.21996 -0.013171 -0.007269 0.008652 3.31044 4.18920 21.21996 -0.013171 -0.007269 0.008652 3.22651 8.19540 19.01013 0.003106 -0.065409 0.065057 3.87289 1.50562 12.64214 -0.021442 -0.085570 -0.057342 6.83175 3.24511 19.01013 0.003106 -0.065409 0.065057 0.26765 6.45591 12.64214 -0.021442 -0.085570 -0.057342 0.86030 2.44755 18.79218 -0.008168 0.028952 0.000930 6.37931 7.38697 12.31050 0.003614 -0.005003 -0.003847 4.46554 7.39784 18.79218 -0.008168 0.028952 0.000930 2.77407 2.43667 12.31050 0.003614 -0.005003 -0.003847 3.29949 8.72656 20.48936 0.008339 0.013084 -0.035901 3.96711 0.34329 11.79168 -0.000327 0.045437 0.045247 6.90473 3.77627 20.48936 0.008339 0.013084 -0.035901 0.36187 5.29359 11.79168 -0.000327 0.045437 0.045247 3.11646 9.35488 18.15574 0.004034 0.046226 -0.038151 3.62239 0.99254 14.11274 -0.006736 0.009968 0.012053 6.72170 4.40459 18.15574 0.004034 0.046226 -0.038151 0.01716 5.94284 14.11274 -0.006736 0.009968 0.012053 2.05545 7.29043 18.93164 -0.008405 -0.006790 -0.013147 5.17119 2.27732 12.72003 0.037251 0.025906 0.011092 5.66068 2.34014 18.93164 -0.008405 -0.006790 -0.013147 1.56595 7.22762 12.72003 0.037251 0.025906 0.011092 1.15447 0.62341 16.57568 0.040752 -0.044355 -0.008745 5.46827 8.76889 14.21164 0.023459 0.004007 0.060705 4.75971 5.57370 16.57568 0.040752 -0.044355 -0.008745 1.86304 3.81859 14.21164 0.023459 0.004007 0.060705 1.88782 5.11338 16.64861 -0.026065 0.068469 -0.003476 4.93074 4.61737 13.87036 0.001082 -0.024817 -0.019039 5.49305 0.16308 16.64861 -0.026065 0.068469 -0.003476 1.32551 9.56767 13.87036 0.001082 -0.024817 -0.019039 0.56033 7.72928 15.88346 -0.007116 -0.008194 0.012798 6.73152 1.88045 14.67145 0.018588 -0.004540 0.011814 4.16556 2.77898 15.88346 -0.007116 -0.008194 0.012798 3.12628 6.83074 14.67145 0.018588 -0.004540 0.011814 1.24238 0.57956 20.65565 -0.043082 -0.004674 0.092317 1.21404 7.87198 21.99060 0.008862 -0.027233 -0.018471 4.84762 5.52985 20.65565 -0.043082 -0.004674 0.092317 4.81928 2.92168 21.99060 0.008862 -0.027233 -0.018471 1.73761 5.50633 20.74386 -0.028766 0.014493 -0.077072 1.80918 2.92148 21.97767 -0.003989 -0.043675 -0.024001 5.34284 0.55603 20.74386 -0.028766 0.014493 -0.077072 5.41442 7.87178 21.97767 -0.003989 -0.043675 -0.024001 3.37196 5.14675 23.14065 0.001770 -0.020302 0.004898 3.28159 3.39369 19.38413 0.018187 0.000716 0.012355 6.97719 0.19646 23.14065 0.001770 -0.020302 0.004898 6.88682 8.34398 19.38413 0.018187 0.000716 0.012355 0.93417 1.35477 17.17844 -0.001837 0.018730 0.017993 5.80123 8.23502 13.37909 0.031253 -0.038514 -0.037692 4.53940 6.30507 17.17844 -0.001837 0.018730 0.017993 2.19600 3.28473 13.37909 0.031253 -0.038514 -0.037692 1.86744 0.11410 17.00974 -0.018606 0.021367 -0.019867 4.78858 9.41910 13.90287 -0.041967 0.047593 -0.015653 5.47268 5.06439 17.00974 -0.018606 0.021367 -0.019867 1.18335 4.46880 13.90287 -0.041967 0.047593 -0.015653 1.17493 4.55840 16.27912 -0.006978 -0.008882 -0.012957 5.78749 5.13403 13.92076 -0.007277 -0.013362 -0.013744 4.78017 9.50870 16.27912 -0.006978 -0.008882 -0.012957 2.18226 0.18373 13.92076 -0.007277 -0.013362 -0.013744 1.51830 6.02655 16.57558 0.023977 -0.055780 0.007251 5.03574 3.84496 13.23930 0.014385 0.042302 0.024290 5.12354 1.07625 16.57558 0.023977 -0.055780 0.007251 1.43051 8.79525 13.23930 0.014385 0.042302 0.024290 1.46923 7.86044 15.52503 0.024422 0.005514 -0.001333 6.13210 1.99003 13.82405 0.009268 0.004190 -0.003884 5.07446 2.91014 15.52503 0.024422 0.005514 -0.001333 2.52687 6.94032 13.82405 0.009268 0.004190 -0.003884 0.20753 7.03753 15.18772 0.001547 -0.012534 -0.004177 0.35493 2.35944 14.46381 -0.014429 -0.008431 -0.000095 3.81276 2.08723 15.18772 0.001547 -0.012534 -0.004177 3.96017 7.30973 14.46381 -0.014429 -0.008431 -0.000095 1.08365 1.17015 19.85905 0.011054 0.047342 -0.060796 1.18575 6.94187 21.63466 -0.015470 0.029189 0.012815 4.68889 6.12044 19.85905 0.011054 0.047342 -0.060796 4.79099 1.99158 21.63466 -0.015470 0.029189 0.012815 2.06270 0.05164 20.46191 0.046756 -0.020025 -0.020120 2.05882 8.19775 21.56876 -0.015405 -0.010729 -0.003360 5.66793 5.00193 20.46191 0.046756 -0.020025 -0.020120 5.66405 3.24745 21.56876 -0.015405 -0.010729 -0.003360 0.92741 4.95996 20.53050 0.023280 0.020892 0.019003 0.96328 3.21807 21.54465 0.004385 -0.000675 0.012598 4.53265 0.00967 20.53050 0.023280 0.020892 0.019003 4.56851 8.16836 21.54465 0.004385 -0.000675 0.012598 1.90353 6.09615 19.92499 -0.014094 -0.019420 0.058654 1.81887 1.96944 21.69997 0.005647 0.033171 0.014747 5.50876 1.14586 19.92499 -0.014094 -0.019420 0.058654 5.42411 6.91974 21.69997 0.005647 0.033171 0.014747 2.72166 5.84261 23.34166 0.000634 -0.004285 -0.015069 2.46234 3.18765 18.87716 -0.014817 -0.005572 -0.007672 6.32689 0.89232 23.34166 0.000634 -0.004285 -0.015069 6.06758 8.13794 18.87716 -0.014817 -0.005572 -0.007672 -0.26156 -0.43859 23.87712 -0.018701 0.020175 -0.001727 0.46413 8.00402 18.89504 -0.003985 -0.000562 0.001415 3.34368 4.51170 23.87712 -0.018701 0.020175 -0.001727 4.06936 3.05373 18.89504 -0.003985 -0.000562 0.001415 ----------------------------------------------------------------------------------- total drift: 0.000060 -0.001307 -0.005412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8004659779 eV energy without entropy= -504.8004659778 energy(sigma->0) = -504.80046598 d Force = 0.8537812E-03[-0.293E-03, 0.200E-02] d Energy = 0.9037204E-03-0.499E-04 d Force =-0.3334335E+02[-0.333E+02,-0.334E+02] d Ewald =-0.3334334E+02-0.989E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5052623E-03 (-0.6561713E-01) number of electron 320.0000014 magnetization augmentation part 24.2897514 magnetization free energy = -0.499470606252E+03 energy without entropy= -0.499470606252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1298157E-02 (-0.1412903E-02) number of electron 320.0000014 magnetization augmentation part 24.2892382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 0.9006 free energy = -0.499471904409E+03 energy without entropy= -0.499471904409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6578748E-04 (-0.3001873E-04) number of electron 320.0000014 magnetization augmentation part 24.2897410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 0.9807 1.8214 free energy = -0.499471838621E+03 energy without entropy= -0.499471838621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3445395E-05 (-0.3037466E-04) number of electron 320.0000014 magnetization augmentation part 24.2897943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.1053 0.9203 0.9203 free energy = -0.499471835176E+03 energy without entropy= -0.499471835176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2030098E-05 (-0.6091960E-05) number of electron 320.0000014 magnetization augmentation part 24.2897943 magnetization free energy = -0.499471833146E+03 energy without entropy= -0.499471833146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6498 2 -41.6498 3 -44.6332 4 -44.6332 5-100.1020 6 -96.0457 7-100.1020 8 -96.0457 9 -79.8641 10 -75.7081 11 -79.8641 12 -75.7081 13 -80.2000 14 -75.3115 15 -80.2000 16 -75.3115 17 -79.4447 18 -76.1840 19 -79.4447 20 -76.1840 21 -79.7828 22 -75.9624 23 -79.7828 24 -75.9624 25 -78.5579 26 -77.1256 27 -78.5579 28 -77.1256 29 -78.4942 30 -76.6440 31 -78.4942 32 -76.6440 33 -77.5757 34 -77.3167 35 -77.5757 36 -77.3167 37 -80.7823 38 -80.7393 39 -80.7823 40 -80.7393 41 -80.7289 42 -80.5758 43 -80.7289 44 -80.5758 45 -81.6467 46 -79.9098 47 -81.6467 48 -79.9098 49 -42.5082 50 -39.4172 51 -42.5082 52 -39.4172 53 -42.3213 54 -40.5777 55 -42.3213 56 -40.5777 57 -42.3402 58 -39.8474 59 -42.3402 60 -39.8474 61 -41.9979 62 -39.7601 63 -41.9979 64 -39.7601 65 -41.4034 66 -39.6954 67 -41.4034 68 -39.6954 69 -40.0525 70 -41.0470 71 -40.0525 72 -41.0470 73 -43.8001 74 -44.1637 75 -43.8001 76 -44.1637 77 -44.1619 78 -44.1377 79 -44.1619 80 -44.1377 81 -44.0621 82 -44.0673 83 -44.0621 84 -44.0673 85 -43.4656 86 -44.0647 87 -43.4656 88 -44.0647 89 -45.4831 90 -43.3128 91 -45.4831 92 -43.3128 93 -45.4695 94 -43.2500 95 -45.4695 96 -43.2500 E-fermi : -1.7106 XC(G=0): -4.2391 alpha+bet : -3.1374 Fermi energy: -1.7105826883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5522 2.00000 2 -28.5341 2.00000 3 -26.3446 2.00000 4 -26.3347 2.00000 5 -25.7337 2.00000 6 -25.6366 2.00000 7 -25.5461 2.00000 8 -25.4593 2.00000 9 -25.4293 2.00000 10 -25.2001 2.00000 11 -25.0844 2.00000 12 -25.0338 2.00000 13 -24.6396 2.00000 14 -24.6331 2.00000 15 -24.4624 2.00000 16 -24.4402 2.00000 17 -24.4082 2.00000 18 -24.3916 2.00000 19 -24.3520 2.00000 20 -24.3358 2.00000 21 -24.1631 2.00000 22 -24.0609 2.00000 23 -23.3358 2.00000 24 -23.3092 2.00000 25 -23.2073 2.00000 26 -23.2030 2.00000 27 -22.2070 2.00000 28 -22.2070 2.00000 29 -21.8482 2.00000 30 -21.8415 2.00000 31 -21.6702 2.00000 32 -21.5902 2.00000 33 -21.3052 2.00000 34 -21.1928 2.00000 35 -20.3923 2.00000 36 -20.3272 2.00000 37 -20.3121 2.00000 38 -20.2807 2.00000 39 -20.1206 2.00000 40 -20.0492 2.00000 41 -14.8532 2.00000 42 -14.4652 2.00000 43 -14.2029 2.00000 44 -14.1779 2.00000 45 -13.8752 2.00000 46 -13.7530 2.00000 47 -13.4941 2.00000 48 -13.1546 2.00000 49 -12.9619 2.00000 50 -12.8482 2.00000 51 -12.8392 2.00000 52 -12.8383 2.00000 53 -12.6129 2.00000 54 -12.5802 2.00000 55 -12.0631 2.00000 56 -11.8701 2.00000 57 -11.8046 2.00000 58 -11.6621 2.00000 59 -11.6077 2.00000 60 -11.3344 2.00000 61 -11.3076 2.00000 62 -11.2407 2.00000 63 -11.0656 2.00000 64 -10.9158 2.00000 65 -10.8348 2.00000 66 -10.7317 2.00000 67 -10.7221 2.00000 68 -10.7112 2.00000 69 -10.5999 2.00000 70 -10.4939 2.00000 71 -10.4083 2.00000 72 -10.2635 2.00000 73 -10.1924 2.00000 74 -10.0715 2.00000 75 -10.0457 2.00000 76 -10.0363 2.00000 77 -10.0000 2.00000 78 -9.7753 2.00000 79 -9.7742 2.00000 80 -9.7605 2.00000 81 -9.7468 2.00000 82 -9.6295 2.00000 83 -9.6200 2.00000 84 -9.4961 2.00000 85 -9.1877 2.00000 86 -8.8953 2.00000 87 -8.7478 2.00000 88 -8.6917 2.00000 89 -8.5286 2.00000 90 -8.4929 2.00000 91 -8.4896 2.00000 92 -8.3710 2.00000 93 -8.3672 2.00000 94 -8.3236 2.00000 95 -8.2316 2.00000 96 -8.1950 2.00000 97 -8.1120 2.00000 98 -8.1077 2.00000 99 -7.9980 2.00000 100 -7.9832 2.00000 101 -7.9205 2.00000 102 -7.9193 2.00000 103 -7.9131 2.00000 104 -7.8579 2.00000 105 -7.8414 2.00000 106 -7.8354 2.00000 107 -7.7724 2.00000 108 -7.7585 2.00000 109 -7.7406 2.00000 110 -7.5417 2.00000 111 -7.5374 2.00000 112 -7.5060 2.00000 113 -7.4733 2.00000 114 -7.3317 2.00000 115 -7.1679 2.00000 116 -6.9662 2.00000 117 -6.8088 2.00000 118 -6.7937 2.00000 119 -6.7917 2.00000 120 -6.7431 2.00000 121 -6.7187 2.00000 122 -6.6864 2.00000 123 -6.5102 2.00000 124 -6.5076 2.00000 125 -6.3543 2.00000 126 -6.3412 2.00000 127 -6.2562 2.00000 128 -6.2553 2.00000 129 -6.2042 2.00000 130 -6.0735 2.00000 131 -6.0610 2.00000 132 -6.0028 2.00000 133 -5.3995 2.00000 134 -5.3601 2.00000 135 -5.3538 2.00000 136 -5.2438 2.00000 137 -5.0820 2.00000 138 -5.0207 2.00000 139 -4.8851 2.00000 140 -4.7817 2.00000 141 -4.5394 2.00000 142 -4.5092 2.00000 143 -4.4519 2.00000 144 -4.3032 2.00000 145 -4.2862 2.00000 146 -4.1809 2.00000 147 -3.9470 2.00000 148 -3.9257 2.00000 149 -3.8191 2.00000 150 -3.8155 2.00000 151 -3.7145 2.00000 152 -3.6952 2.00000 153 -3.5597 2.00000 154 -3.4362 2.00000 155 -2.4809 2.00000 156 -2.4227 2.00000 157 -2.2611 2.00000 158 -2.1591 2.00000 159 -1.9599 2.00000 160 -1.9346 2.00000 161 -1.4910 0.00000 162 -0.2605 0.00000 163 0.0035 0.00000 164 0.3874 0.00000 165 1.0212 0.00000 166 1.2519 0.00000 167 1.5510 0.00000 168 1.8417 0.00000 169 1.9558 0.00000 170 1.9823 0.00000 171 1.9972 0.00000 172 2.2672 0.00000 173 2.4578 0.00000 174 2.4850 0.00000 175 2.6712 0.00000 176 2.7441 0.00000 177 2.8681 0.00000 178 2.9289 0.00000 179 2.9769 0.00000 180 2.9990 0.00000 181 3.0279 0.00000 182 3.1641 0.00000 183 3.2194 0.00000 184 3.2950 0.00000 185 3.4234 0.00000 186 3.4480 0.00000 187 3.5183 0.00000 188 3.7159 0.00000 189 3.7452 0.00000 190 3.7966 0.00000 191 3.8131 0.00000 192 3.9350 0.00000 193 4.0973 0.00000 194 4.1134 0.00000 195 4.1457 0.00000 196 4.1982 0.00000 197 4.2562 0.00000 198 4.4509 0.00000 199 4.4911 0.00000 200 4.5804 0.00000 201 4.7242 0.00000 202 4.9930 0.00000 203 4.9974 0.00000 204 5.0462 0.00000 205 5.1508 0.00000 206 5.2220 0.00000 207 5.2425 0.00000 208 5.2882 0.00000 209 5.3193 0.00000 210 5.3517 0.00000 211 5.4504 0.00000 212 5.5027 0.00000 213 5.5285 0.00000 214 5.5705 0.00000 215 5.6312 0.00000 216 5.6503 0.00000 217 5.7433 0.00000 218 5.7856 0.00000 219 5.7995 0.00000 220 5.8415 0.00000 221 5.8743 0.00000 222 5.9548 0.00000 223 5.9650 0.00000 224 6.0566 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5456 2.00000 2 -28.5365 2.00000 3 -26.3416 2.00000 4 -26.3367 2.00000 5 -25.7151 2.00000 6 -25.6688 2.00000 7 -25.5201 2.00000 8 -25.4787 2.00000 9 -25.3839 2.00000 10 -25.2703 2.00000 11 -25.0759 2.00000 12 -25.0516 2.00000 13 -24.6901 2.00000 14 -24.6794 2.00000 15 -24.4652 2.00000 16 -24.4559 2.00000 17 -24.4502 2.00000 18 -24.4448 2.00000 19 -24.2333 2.00000 20 -24.2017 2.00000 21 -24.1418 2.00000 22 -24.0650 2.00000 23 -23.3310 2.00000 24 -23.3177 2.00000 25 -23.2055 2.00000 26 -23.2034 2.00000 27 -22.2039 2.00000 28 -22.2036 2.00000 29 -21.8804 2.00000 30 -21.8801 2.00000 31 -21.6216 2.00000 32 -21.5823 2.00000 33 -21.2691 2.00000 34 -21.2155 2.00000 35 -20.3748 2.00000 36 -20.3363 2.00000 37 -20.3137 2.00000 38 -20.3039 2.00000 39 -20.0979 2.00000 40 -20.0621 2.00000 41 -14.8258 2.00000 42 -14.6519 2.00000 43 -14.1968 2.00000 44 -14.1838 2.00000 45 -13.8810 2.00000 46 -13.8051 2.00000 47 -13.3511 2.00000 48 -13.2728 2.00000 49 -13.0994 2.00000 50 -13.0586 2.00000 51 -12.7905 2.00000 52 -12.7648 2.00000 53 -12.5743 2.00000 54 -12.5178 2.00000 55 -11.9857 2.00000 56 -11.9461 2.00000 57 -11.6199 2.00000 58 -11.5400 2.00000 59 -11.5163 2.00000 60 -11.2947 2.00000 61 -11.2654 2.00000 62 -11.2577 2.00000 63 -11.0094 2.00000 64 -10.9180 2.00000 65 -10.8361 2.00000 66 -10.7921 2.00000 67 -10.7665 2.00000 68 -10.6600 2.00000 69 -10.5739 2.00000 70 -10.4941 2.00000 71 -10.3033 2.00000 72 -10.2382 2.00000 73 -10.1268 2.00000 74 -10.0938 2.00000 75 -10.0545 2.00000 76 -10.0184 2.00000 77 -9.9907 2.00000 78 -9.9873 2.00000 79 -9.7713 2.00000 80 -9.7618 2.00000 81 -9.7093 2.00000 82 -9.6021 2.00000 83 -9.5656 2.00000 84 -9.4660 2.00000 85 -9.1425 2.00000 86 -8.9018 2.00000 87 -8.8272 2.00000 88 -8.7189 2.00000 89 -8.5906 2.00000 90 -8.5600 2.00000 91 -8.3938 2.00000 92 -8.3650 2.00000 93 -8.3339 2.00000 94 -8.3003 2.00000 95 -8.2297 2.00000 96 -8.1581 2.00000 97 -8.1204 2.00000 98 -8.1176 2.00000 99 -8.0741 2.00000 100 -8.0466 2.00000 101 -8.0283 2.00000 102 -7.9879 2.00000 103 -7.9534 2.00000 104 -7.8481 2.00000 105 -7.8313 2.00000 106 -7.7794 2.00000 107 -7.7644 2.00000 108 -7.7156 2.00000 109 -7.6689 2.00000 110 -7.5593 2.00000 111 -7.5197 2.00000 112 -7.5190 2.00000 113 -7.4798 2.00000 114 -7.4734 2.00000 115 -7.0985 2.00000 116 -7.0498 2.00000 117 -6.8371 2.00000 118 -6.8305 2.00000 119 -6.7506 2.00000 120 -6.7277 2.00000 121 -6.7151 2.00000 122 -6.6716 2.00000 123 -6.4371 2.00000 124 -6.4223 2.00000 125 -6.3620 2.00000 126 -6.3474 2.00000 127 -6.3022 2.00000 128 -6.2299 2.00000 129 -6.2043 2.00000 130 -6.1781 2.00000 131 -6.1141 2.00000 132 -6.0901 2.00000 133 -5.4259 2.00000 134 -5.3976 2.00000 135 -5.3329 2.00000 136 -5.2536 2.00000 137 -5.0539 2.00000 138 -5.0185 2.00000 139 -4.8631 2.00000 140 -4.8203 2.00000 141 -4.5307 2.00000 142 -4.5252 2.00000 143 -4.3899 2.00000 144 -4.3311 2.00000 145 -4.2945 2.00000 146 -4.2555 2.00000 147 -3.9612 2.00000 148 -3.9544 2.00000 149 -3.8008 2.00000 150 -3.7839 2.00000 151 -3.7174 2.00000 152 -3.7162 2.00000 153 -3.5186 2.00000 154 -3.4569 2.00000 155 -2.4530 2.00000 156 -2.4255 2.00000 157 -2.2324 2.00000 158 -2.1820 2.00000 159 -1.9604 2.00000 160 -1.9483 2.00000 161 -1.1411 0.00000 162 -0.4279 0.00000 163 0.3473 0.00000 164 0.5021 0.00000 165 0.7339 0.00000 166 1.2071 0.00000 167 1.4773 0.00000 168 1.6650 0.00000 169 1.8307 0.00000 170 1.8574 0.00000 171 2.1796 0.00000 172 2.3410 0.00000 173 2.4715 0.00000 174 2.4729 0.00000 175 2.5812 0.00000 176 2.7135 0.00000 177 2.7998 0.00000 178 2.8953 0.00000 179 3.0718 0.00000 180 3.0750 0.00000 181 3.1154 0.00000 182 3.1602 0.00000 183 3.2990 0.00000 184 3.3691 0.00000 185 3.3866 0.00000 186 3.4693 0.00000 187 3.5215 0.00000 188 3.6340 0.00000 189 3.7841 0.00000 190 3.8209 0.00000 191 3.9055 0.00000 192 4.0198 0.00000 193 4.2011 0.00000 194 4.2416 0.00000 195 4.3105 0.00000 196 4.3624 0.00000 197 4.4037 0.00000 198 4.5108 0.00000 199 4.6048 0.00000 200 4.6288 0.00000 201 4.7910 0.00000 202 4.8043 0.00000 203 4.8687 0.00000 204 4.9926 0.00000 205 5.0318 0.00000 206 5.0963 0.00000 207 5.1245 0.00000 208 5.2224 0.00000 209 5.2726 0.00000 210 5.3878 0.00000 211 5.4170 0.00000 212 5.4505 0.00000 213 5.5442 0.00000 214 5.5687 0.00000 215 5.6426 0.00000 216 5.6503 0.00000 217 5.7351 0.00000 218 5.7794 0.00000 219 5.7970 0.00000 220 5.8247 0.00000 221 5.8990 0.00000 222 5.9281 0.00000 223 6.0241 0.00000 224 6.0286 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5432 2.00000 2 -28.5432 2.00000 3 -26.3395 2.00000 4 -26.3395 2.00000 5 -25.6805 2.00000 6 -25.6805 2.00000 7 -25.5572 2.00000 8 -25.5572 2.00000 9 -25.2361 2.00000 10 -25.2361 2.00000 11 -25.0933 2.00000 12 -25.0933 2.00000 13 -24.6348 2.00000 14 -24.6348 2.00000 15 -24.4514 2.00000 16 -24.4514 2.00000 17 -24.3993 2.00000 18 -24.3993 2.00000 19 -24.3447 2.00000 20 -24.3447 2.00000 21 -24.1077 2.00000 22 -24.1077 2.00000 23 -23.3231 2.00000 24 -23.3231 2.00000 25 -23.2051 2.00000 26 -23.2051 2.00000 27 -22.2070 2.00000 28 -22.2070 2.00000 29 -21.8462 2.00000 30 -21.8462 2.00000 31 -21.6284 2.00000 32 -21.6284 2.00000 33 -21.2531 2.00000 34 -21.2531 2.00000 35 -20.3559 2.00000 36 -20.3559 2.00000 37 -20.2951 2.00000 38 -20.2951 2.00000 39 -20.0863 2.00000 40 -20.0863 2.00000 41 -14.7100 2.00000 42 -14.7100 2.00000 43 -14.1900 2.00000 44 -14.1900 2.00000 45 -13.6413 2.00000 46 -13.6413 2.00000 47 -13.4661 2.00000 48 -13.4661 2.00000 49 -12.9158 2.00000 50 -12.9158 2.00000 51 -12.8201 2.00000 52 -12.8201 2.00000 53 -12.6390 2.00000 54 -12.6390 2.00000 55 -11.9241 2.00000 56 -11.9241 2.00000 57 -11.6717 2.00000 58 -11.6717 2.00000 59 -11.5052 2.00000 60 -11.5052 2.00000 61 -11.2951 2.00000 62 -11.2951 2.00000 63 -10.9591 2.00000 64 -10.9591 2.00000 65 -10.8049 2.00000 66 -10.8049 2.00000 67 -10.7644 2.00000 68 -10.7644 2.00000 69 -10.5727 2.00000 70 -10.5727 2.00000 71 -10.3149 2.00000 72 -10.3149 2.00000 73 -10.1082 2.00000 74 -10.1082 2.00000 75 -10.0422 2.00000 76 -10.0422 2.00000 77 -9.8522 2.00000 78 -9.8522 2.00000 79 -9.7468 2.00000 80 -9.7468 2.00000 81 -9.7086 2.00000 82 -9.7086 2.00000 83 -9.5863 2.00000 84 -9.5863 2.00000 85 -9.0078 2.00000 86 -9.0078 2.00000 87 -8.7150 2.00000 88 -8.7150 2.00000 89 -8.5199 2.00000 90 -8.5199 2.00000 91 -8.4643 2.00000 92 -8.4643 2.00000 93 -8.3300 2.00000 94 -8.3300 2.00000 95 -8.1793 2.00000 96 -8.1793 2.00000 97 -8.1211 2.00000 98 -8.1211 2.00000 99 -8.0345 2.00000 100 -8.0345 2.00000 101 -7.9762 2.00000 102 -7.9762 2.00000 103 -7.8636 2.00000 104 -7.8636 2.00000 105 -7.7785 2.00000 106 -7.7785 2.00000 107 -7.7459 2.00000 108 -7.7459 2.00000 109 -7.5865 2.00000 110 -7.5865 2.00000 111 -7.5002 2.00000 112 -7.5002 2.00000 113 -7.4774 2.00000 114 -7.4774 2.00000 115 -7.1155 2.00000 116 -7.1155 2.00000 117 -6.8893 2.00000 118 -6.8893 2.00000 119 -6.7184 2.00000 120 -6.7184 2.00000 121 -6.6980 2.00000 122 -6.6980 2.00000 123 -6.4586 2.00000 124 -6.4586 2.00000 125 -6.3295 2.00000 126 -6.3295 2.00000 127 -6.2341 2.00000 128 -6.2341 2.00000 129 -6.1743 2.00000 130 -6.1743 2.00000 131 -6.0377 2.00000 132 -6.0377 2.00000 133 -5.3565 2.00000 134 -5.3565 2.00000 135 -5.2956 2.00000 136 -5.2956 2.00000 137 -5.0618 2.00000 138 -5.0618 2.00000 139 -4.8266 2.00000 140 -4.8266 2.00000 141 -4.5137 2.00000 142 -4.5137 2.00000 143 -4.3503 2.00000 144 -4.3503 2.00000 145 -4.2846 2.00000 146 -4.2846 2.00000 147 -3.9507 2.00000 148 -3.9507 2.00000 149 -3.7844 2.00000 150 -3.7844 2.00000 151 -3.7371 2.00000 152 -3.7371 2.00000 153 -3.4911 2.00000 154 -3.4911 2.00000 155 -2.4439 2.00000 156 -2.4439 2.00000 157 -2.2099 2.00000 158 -2.2099 2.00000 159 -1.9525 2.00000 160 -1.9525 2.00000 161 -1.0619 0.00000 162 -1.0619 0.00000 163 0.4085 0.00000 164 0.4085 0.00000 165 1.2380 0.00000 166 1.2380 0.00000 167 1.5816 0.00000 168 1.5816 0.00000 169 1.9338 0.00000 170 1.9338 0.00000 171 2.1754 0.00000 172 2.1754 0.00000 173 2.4917 0.00000 174 2.4917 0.00000 175 2.6440 0.00000 176 2.6440 0.00000 177 2.8846 0.00000 178 2.8846 0.00000 179 2.9913 0.00000 180 2.9913 0.00000 181 3.0998 0.00000 182 3.0998 0.00000 183 3.2177 0.00000 184 3.2177 0.00000 185 3.4520 0.00000 186 3.4520 0.00000 187 3.5838 0.00000 188 3.5838 0.00000 189 3.6945 0.00000 190 3.6945 0.00000 191 3.9118 0.00000 192 3.9118 0.00000 193 4.2693 0.00000 194 4.2693 0.00000 195 4.3676 0.00000 196 4.3676 0.00000 197 4.4856 0.00000 198 4.4856 0.00000 199 4.6087 0.00000 200 4.6087 0.00000 201 4.7920 0.00000 202 4.7920 0.00000 203 4.9226 0.00000 204 4.9226 0.00000 205 4.9932 0.00000 206 4.9932 0.00000 207 5.2056 0.00000 208 5.2056 0.00000 209 5.2384 0.00000 210 5.2384 0.00000 211 5.4491 0.00000 212 5.4491 0.00000 213 5.5123 0.00000 214 5.5123 0.00000 215 5.6087 0.00000 216 5.6087 0.00000 217 5.7252 0.00000 218 5.7252 0.00000 219 5.8475 0.00000 220 5.8475 0.00000 221 5.9155 0.00000 222 5.9155 0.00000 223 5.9838 0.00000 224 5.9838 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5412 2.00000 2 -28.5409 2.00000 3 -26.3402 2.00000 4 -26.3379 2.00000 5 -25.6759 2.00000 6 -25.6574 2.00000 7 -25.5847 2.00000 8 -25.5716 2.00000 9 -25.2299 2.00000 10 -25.2168 2.00000 11 -25.1122 2.00000 12 -25.1106 2.00000 13 -24.6964 2.00000 14 -24.6918 2.00000 15 -24.4625 2.00000 16 -24.4516 2.00000 17 -24.4497 2.00000 18 -24.4473 2.00000 19 -24.2201 2.00000 20 -24.2188 2.00000 21 -24.0985 2.00000 22 -24.0963 2.00000 23 -23.3311 2.00000 24 -23.3170 2.00000 25 -23.2059 2.00000 26 -23.2040 2.00000 27 -22.2055 2.00000 28 -22.2020 2.00000 29 -21.8895 2.00000 30 -21.8764 2.00000 31 -21.6109 2.00000 32 -21.5809 2.00000 33 -21.2735 2.00000 34 -21.2176 2.00000 35 -20.3753 2.00000 36 -20.3400 2.00000 37 -20.3093 2.00000 38 -20.3041 2.00000 39 -20.1044 2.00000 40 -20.0554 2.00000 41 -14.7742 2.00000 42 -14.7392 2.00000 43 -14.1982 2.00000 44 -14.1816 2.00000 45 -13.7508 2.00000 46 -13.7459 2.00000 47 -13.4393 2.00000 48 -13.3738 2.00000 49 -13.1060 2.00000 50 -13.0610 2.00000 51 -12.8210 2.00000 52 -12.7562 2.00000 53 -12.5540 2.00000 54 -12.5480 2.00000 55 -11.8786 2.00000 56 -11.7935 2.00000 57 -11.7052 2.00000 58 -11.6745 2.00000 59 -11.4681 2.00000 60 -11.3306 2.00000 61 -11.3187 2.00000 62 -11.1635 2.00000 63 -11.0024 2.00000 64 -10.9225 2.00000 65 -10.8348 2.00000 66 -10.8286 2.00000 67 -10.7813 2.00000 68 -10.6794 2.00000 69 -10.6072 2.00000 70 -10.4436 2.00000 71 -10.2645 2.00000 72 -10.2301 2.00000 73 -10.1018 2.00000 74 -10.0979 2.00000 75 -10.0535 2.00000 76 -10.0113 2.00000 77 -9.9986 2.00000 78 -9.9649 2.00000 79 -9.7389 2.00000 80 -9.7026 2.00000 81 -9.7010 2.00000 82 -9.6893 2.00000 83 -9.5515 2.00000 84 -9.5423 2.00000 85 -9.0928 2.00000 86 -9.0378 2.00000 87 -8.7617 2.00000 88 -8.7576 2.00000 89 -8.6324 2.00000 90 -8.5666 2.00000 91 -8.3933 2.00000 92 -8.3676 2.00000 93 -8.3043 2.00000 94 -8.3038 2.00000 95 -8.1958 2.00000 96 -8.1925 2.00000 97 -8.1237 2.00000 98 -8.1209 2.00000 99 -8.0899 2.00000 100 -8.0686 2.00000 101 -8.0077 2.00000 102 -7.9897 2.00000 103 -7.8945 2.00000 104 -7.8705 2.00000 105 -7.7890 2.00000 106 -7.7733 2.00000 107 -7.6855 2.00000 108 -7.6727 2.00000 109 -7.6067 2.00000 110 -7.5785 2.00000 111 -7.5718 2.00000 112 -7.4928 2.00000 113 -7.4781 2.00000 114 -7.4357 2.00000 115 -7.1993 2.00000 116 -7.0535 2.00000 117 -7.0011 2.00000 118 -6.7782 2.00000 119 -6.7521 2.00000 120 -6.7338 2.00000 121 -6.7009 2.00000 122 -6.6506 2.00000 123 -6.4821 2.00000 124 -6.3994 2.00000 125 -6.3755 2.00000 126 -6.2992 2.00000 127 -6.2884 2.00000 128 -6.2441 2.00000 129 -6.2045 2.00000 130 -6.1902 2.00000 131 -6.0991 2.00000 132 -6.0959 2.00000 133 -5.4558 2.00000 134 -5.3684 2.00000 135 -5.3182 2.00000 136 -5.2327 2.00000 137 -5.0526 2.00000 138 -5.0064 2.00000 139 -4.8736 2.00000 140 -4.8514 2.00000 141 -4.5595 2.00000 142 -4.4555 2.00000 143 -4.4176 2.00000 144 -4.3496 2.00000 145 -4.2776 2.00000 146 -4.2556 2.00000 147 -3.9583 2.00000 148 -3.9487 2.00000 149 -3.8347 2.00000 150 -3.7587 2.00000 151 -3.7318 2.00000 152 -3.7251 2.00000 153 -3.5002 2.00000 154 -3.4569 2.00000 155 -2.4635 2.00000 156 -2.4237 2.00000 157 -2.2415 2.00000 158 -2.1678 2.00000 159 -1.9618 2.00000 160 -1.9426 2.00000 161 -0.8587 0.00000 162 -0.7367 0.00000 163 0.2463 0.00000 164 0.3175 0.00000 165 0.9655 0.00000 166 1.0719 0.00000 167 1.5258 0.00000 168 1.6970 0.00000 169 2.0568 0.00000 170 2.0970 0.00000 171 2.2146 0.00000 172 2.2936 0.00000 173 2.4415 0.00000 174 2.5696 0.00000 175 2.6649 0.00000 176 2.6741 0.00000 177 2.8065 0.00000 178 2.9160 0.00000 179 3.0119 0.00000 180 3.1105 0.00000 181 3.1310 0.00000 182 3.1577 0.00000 183 3.2531 0.00000 184 3.2609 0.00000 185 3.3304 0.00000 186 3.4490 0.00000 187 3.5550 0.00000 188 3.5895 0.00000 189 3.6925 0.00000 190 3.7003 0.00000 191 3.9096 0.00000 192 3.9236 0.00000 193 4.1537 0.00000 194 4.1590 0.00000 195 4.3078 0.00000 196 4.3952 0.00000 197 4.4968 0.00000 198 4.5119 0.00000 199 4.6647 0.00000 200 4.6786 0.00000 201 4.7911 0.00000 202 4.8366 0.00000 203 4.8385 0.00000 204 4.9605 0.00000 205 4.9742 0.00000 206 5.0020 0.00000 207 5.0595 0.00000 208 5.1790 0.00000 209 5.2285 0.00000 210 5.3401 0.00000 211 5.3989 0.00000 212 5.4701 0.00000 213 5.5841 0.00000 214 5.5997 0.00000 215 5.6394 0.00000 216 5.6499 0.00000 217 5.6913 0.00000 218 5.6970 0.00000 219 5.7579 0.00000 220 5.8364 0.00000 221 5.8692 0.00000 222 5.8940 0.00000 223 5.9378 0.00000 224 5.9903 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.004 0.011 -0.006 -0.007 0.024 -0.013 -0.001 -0.004 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.006 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.003 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.005 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.011 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.021 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.009 0.003 -0.010 -0.001 -0.000 -0.004 -0.007 -0.001 -0.002 -0.016 -0.042 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.005 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.117 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.006 0.017 -0.001 -0.007 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.005 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.007 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.003 -0.005 0.044 -0.010 0.021 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.012 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288962 Edisp (eV): -5.32970 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79116.54609 79542.17082-86054.91645 -396.96148 380.12430 326.58771 Hartree 83902.18174 84238.47828-78286.81133 -205.89779 184.36057 189.44898 E(xc) -1470.78968 -1470.10398 -1473.72728 -0.95092 1.03777 0.89781 Local ************************159977.97411 566.63699 -525.08641 -488.26690 n-local -843.11946 -835.15841 -857.15601 -2.74704 0.67377 1.01897 augment 207.52626 208.49417 219.86188 2.32033 -2.56871 -1.69562 Kinetic 6074.78867 6074.77006 6264.88738 38.06999 -38.32974 -28.92327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76361 -6.55134 -5.90034 0.09848 -0.09449 -0.00694 ------------------------------------------------------------------------------------- Total 3.52096 0.60045 -3.04939 0.56855 0.11706 -0.93927 in kB 3.03930 0.51831 -2.63224 0.49077 0.10105 -0.81078 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.365E+01 0.625E+00 0.147E+03 -.293E+01 -.221E+00 -.148E+03 -.741E+00 -.422E+00 0.144E+01 -.306E-03 0.135E-03 0.795E-03 0.365E+01 0.625E+00 0.147E+03 -.293E+01 -.221E+00 -.148E+03 -.741E+00 -.422E+00 0.144E+01 -.306E-03 0.135E-03 0.795E-03 -.669E+00 0.114E+01 -.281E+03 0.444E+00 -.174E+01 0.280E+03 0.218E+00 0.602E+00 0.111E+01 -.743E-04 0.987E-04 -.260E-03 -.669E+00 0.114E+01 -.281E+03 0.444E+00 -.174E+01 0.280E+03 0.218E+00 0.602E+00 0.111E+01 -.743E-04 0.987E-04 -.260E-03 -.841E+01 -.602E+01 -.291E+03 0.718E+01 0.755E+01 0.285E+03 0.122E+01 -.158E+01 0.592E+01 -.444E-03 -.187E-03 0.329E-02 0.486E+01 0.346E+01 0.993E+03 -.607E+01 -.633E+01 -.999E+03 0.119E+01 0.282E+01 0.604E+01 0.234E-02 -.125E-02 -.576E-03 -.841E+01 -.602E+01 -.291E+03 0.718E+01 0.755E+01 0.285E+03 0.122E+01 -.158E+01 0.592E+01 -.444E-03 -.187E-03 0.329E-02 0.486E+01 0.346E+01 0.993E+03 -.607E+01 -.633E+01 -.999E+03 0.119E+01 0.282E+01 0.604E+01 0.234E-02 -.125E-02 -.576E-03 -.188E+03 0.111E+03 -.183E+03 0.223E+03 -.133E+03 0.173E+03 -.357E+02 0.222E+02 0.974E+01 -.250E-03 -.654E-03 0.347E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.335E+02 -.255E+02 0.192E+02 0.310E-02 -.195E-02 -.685E-03 -.188E+03 0.111E+03 -.183E+03 0.223E+03 -.133E+03 0.173E+03 -.357E+02 0.222E+02 0.974E+01 -.250E-03 -.654E-03 0.347E-02 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.335E+02 -.255E+02 0.192E+02 0.310E-02 -.195E-02 -.685E-03 -.120E+02 -.864E+02 -.867E+03 0.135E+02 0.968E+02 0.897E+03 -.147E+01 -.104E+02 -.306E+02 -.145E-03 -.316E-03 0.111E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.129E+04 -.335E+01 0.422E+02 0.328E+02 0.222E-02 0.176E-02 0.658E-03 -.120E+02 -.864E+02 -.867E+03 0.135E+02 0.968E+02 0.897E+03 -.147E+01 -.104E+02 -.306E+02 -.145E-03 -.316E-03 0.111E-02 -.167E+02 0.234E+03 0.125E+04 0.200E+02 -.277E+03 -.129E+04 -.335E+01 0.422E+02 0.328E+02 0.222E-02 0.176E-02 0.658E-03 0.246E+01 -.206E+03 0.276E+02 -.370E+01 0.248E+03 -.578E+02 0.125E+01 -.414E+02 0.302E+02 0.329E-04 0.209E-02 0.314E-02 0.612E+02 0.994E+02 0.479E+03 -.661E+02 -.113E+03 -.449E+03 0.494E+01 0.133E+02 -.296E+02 0.115E-02 0.931E-03 -.710E-03 0.246E+01 -.206E+03 0.276E+02 -.370E+01 0.248E+03 -.578E+02 0.125E+01 -.414E+02 0.302E+02 0.329E-04 0.209E-02 0.314E-02 0.612E+02 0.994E+02 0.479E+03 -.661E+02 -.113E+03 -.449E+03 0.494E+01 0.133E+02 -.296E+02 0.115E-02 0.931E-03 -.710E-03 0.176E+03 0.142E+03 -.228E+03 -.211E+03 -.168E+03 0.219E+03 0.345E+02 0.262E+02 0.868E+01 -.677E-03 0.247E-03 0.165E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.728E+01 -.122E-02 -.100E-02 -.102E-02 0.176E+03 0.142E+03 -.228E+03 -.211E+03 -.168E+03 0.219E+03 0.345E+02 0.262E+02 0.868E+01 -.677E-03 0.247E-03 0.165E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.105E+04 -.341E+02 -.200E+02 0.728E+01 -.122E-02 -.100E-02 -.102E-02 -.969E+01 -.165E+02 0.200E+03 -.353E+01 0.105E+02 -.235E+03 0.133E+02 0.595E+01 0.357E+02 0.193E-02 -.250E-03 0.366E-02 0.187E+02 0.293E+02 0.599E+03 -.979E+01 -.407E+02 -.572E+03 -.896E+01 0.114E+02 -.269E+02 0.357E-02 -.336E-02 0.112E-02 -.969E+01 -.165E+02 0.200E+03 -.353E+01 0.105E+02 -.235E+03 0.133E+02 0.595E+01 0.357E+02 0.193E-02 -.250E-03 0.366E-02 0.187E+02 0.293E+02 0.599E+03 -.979E+01 -.407E+02 -.572E+03 -.896E+01 0.114E+02 -.269E+02 0.357E-02 -.336E-02 0.112E-02 -.339E+02 0.397E+02 0.938E+02 0.694E+02 -.507E+02 -.737E+02 -.355E+02 0.110E+02 -.201E+02 0.202E-02 -.349E-02 0.481E-02 0.461E+02 -.551E+02 0.742E+03 -.694E+02 0.630E+02 -.732E+03 0.234E+02 -.797E+01 -.105E+02 0.191E-02 0.107E-02 -.130E-02 -.339E+02 0.397E+02 0.938E+02 0.694E+02 -.507E+02 -.737E+02 -.355E+02 0.110E+02 -.201E+02 0.202E-02 -.349E-02 0.481E-02 0.461E+02 -.551E+02 0.742E+03 -.694E+02 0.630E+02 -.732E+03 0.234E+02 -.797E+01 -.105E+02 0.191E-02 0.107E-02 -.130E-02 0.536E+02 -.284E+02 0.175E+03 -.747E+02 0.387E+02 -.145E+03 0.211E+02 -.103E+02 -.303E+02 0.175E-02 0.171E-02 0.200E-02 -.570E+02 -.102E+02 0.515E+03 0.430E+02 -.297E+01 -.489E+03 0.141E+02 0.132E+02 -.263E+02 0.172E-02 -.330E-04 0.368E-02 0.536E+02 -.284E+02 0.175E+03 -.747E+02 0.387E+02 -.145E+03 0.211E+02 -.103E+02 -.303E+02 0.175E-02 0.171E-02 0.200E-02 -.570E+02 -.102E+02 0.515E+03 0.430E+02 -.297E+01 -.489E+03 0.141E+02 0.132E+02 -.263E+02 0.172E-02 -.330E-04 0.368E-02 0.161E+01 -.739E+01 -.761E+03 -.192E+02 0.911E+01 0.790E+03 0.176E+02 -.172E+01 -.282E+02 -.215E-02 0.151E-02 0.151E-02 0.353E+02 0.611E+01 -.109E+04 -.564E+02 0.968E+01 0.112E+04 0.211E+02 -.158E+02 -.282E+02 -.228E-02 -.405E-02 -.247E-02 0.161E+01 -.739E+01 -.761E+03 -.192E+02 0.911E+01 0.790E+03 0.176E+02 -.172E+01 -.282E+02 -.215E-02 0.151E-02 0.151E-02 0.353E+02 0.611E+01 -.109E+04 -.564E+02 0.968E+01 0.112E+04 0.211E+02 -.158E+02 -.282E+02 -.228E-02 -.405E-02 -.247E-02 0.259E+01 0.763E-01 -.781E+03 0.141E+02 0.282E+01 0.808E+03 -.168E+02 -.287E+01 -.267E+02 -.265E-02 0.330E-03 -.164E-02 -.341E+02 0.989E+01 -.108E+04 0.558E+02 0.780E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.280E-02 -.766E-03 -.238E-02 0.259E+01 0.763E-01 -.781E+03 0.141E+02 0.282E+01 0.808E+03 -.168E+02 -.287E+01 -.267E+02 -.265E-02 0.330E-03 -.164E-02 -.341E+02 0.989E+01 -.108E+04 0.558E+02 0.780E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.280E-02 -.766E-03 -.238E-02 -.350E+02 -.258E+02 -.110E+04 0.634E+02 0.264E+02 0.107E+04 -.284E+02 -.683E+00 0.311E+02 -.704E-02 0.540E-02 -.463E-02 0.523E+01 -.753E+01 -.395E+03 -.391E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.280E-02 0.768E-03 0.156E-02 -.350E+02 -.258E+02 -.110E+04 0.634E+02 0.264E+02 0.107E+04 -.284E+02 -.683E+00 0.311E+02 -.704E-02 0.540E-02 -.463E-02 0.523E+01 -.753E+01 -.395E+03 -.391E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.280E-02 0.768E-03 0.156E-02 0.118E+02 -.532E+02 -.238E+02 -.138E+02 0.596E+02 0.288E+02 0.201E+01 -.637E+01 -.503E+01 -.526E-04 0.173E-03 0.826E-03 0.179E+01 0.125E+02 0.174E+03 0.375E-02 -.154E+02 -.178E+03 -.177E+01 0.290E+01 0.453E+01 -.768E-04 0.586E-04 0.169E-03 0.118E+02 -.532E+02 -.238E+02 -.138E+02 0.596E+02 0.288E+02 0.201E+01 -.637E+01 -.503E+01 -.526E-04 0.173E-03 0.826E-03 0.179E+01 0.125E+02 0.174E+03 0.375E-02 -.154E+02 -.178E+03 -.177E+01 0.290E+01 0.453E+01 -.768E-04 0.586E-04 0.169E-03 -.484E+02 0.302E+02 -.649E+01 0.545E+02 -.345E+02 0.998E+01 -.603E+01 0.438E+01 -.349E+01 0.943E-04 -.978E-04 0.693E-03 0.414E+02 -.241E+02 0.138E+03 -.468E+02 0.293E+02 -.140E+03 0.540E+01 -.510E+01 0.237E+01 -.253E-03 0.185E-03 -.842E-04 -.484E+02 0.302E+02 -.649E+01 0.545E+02 -.345E+02 0.998E+01 -.603E+01 0.438E+01 -.349E+01 0.943E-04 -.978E-04 0.693E-03 0.414E+02 -.241E+02 0.138E+03 -.468E+02 0.293E+02 -.140E+03 0.540E+01 -.510E+01 0.237E+01 -.253E-03 0.185E-03 -.842E-04 0.567E+02 0.495E+02 0.600E+02 -.627E+02 -.544E+02 -.631E+02 0.598E+01 0.487E+01 0.315E+01 0.495E-03 0.164E-03 0.857E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.419E+00 0.332E-03 0.227E-03 -.755E-04 0.567E+02 0.495E+02 0.600E+02 -.627E+02 -.544E+02 -.631E+02 0.598E+01 0.487E+01 0.315E+01 0.495E-03 0.164E-03 0.857E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.419E+00 0.332E-03 0.227E-03 -.755E-04 0.259E+02 -.597E+02 0.217E+02 -.287E+02 0.671E+02 -.222E+02 0.286E+01 -.743E+01 0.500E+00 0.252E-03 -.456E-03 0.728E-03 -.952E+01 0.233E+02 0.190E+03 0.102E+02 -.288E+02 -.195E+03 -.657E+00 0.555E+01 0.465E+01 0.217E-04 -.319E-03 -.398E-03 0.259E+02 -.597E+02 0.217E+02 -.287E+02 0.671E+02 -.222E+02 0.286E+01 -.743E+01 0.500E+00 0.252E-03 -.456E-03 0.728E-03 -.952E+01 0.233E+02 0.190E+03 0.102E+02 -.288E+02 -.195E+03 -.657E+00 0.555E+01 0.465E+01 0.217E-04 -.319E-03 -.398E-03 -.691E+02 -.171E+02 0.719E+02 0.765E+02 0.182E+02 -.747E+02 -.738E+01 -.109E+01 0.287E+01 0.316E-04 0.992E-05 0.345E-03 0.507E-01 -.262E+01 0.160E+03 -.328E+01 0.316E+01 -.165E+03 0.326E+01 -.529E+00 0.460E+01 0.142E-03 0.121E-04 0.277E-03 -.691E+02 -.171E+02 0.719E+02 0.765E+02 0.182E+02 -.747E+02 -.738E+01 -.109E+01 0.287E+01 0.316E-04 0.992E-05 0.345E-03 0.507E-01 -.262E+01 0.160E+03 -.328E+01 0.316E+01 -.165E+03 0.326E+01 -.529E+00 0.460E+01 0.142E-03 0.121E-04 0.277E-03 0.295E+02 0.273E+02 0.819E+02 -.317E+02 -.312E+02 -.857E+02 0.216E+01 0.390E+01 0.381E+01 -.157E-03 -.931E-04 0.114E-04 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.115E+03 -.685E+01 -.392E+01 0.162E+01 -.481E-03 -.243E-03 0.328E-03 0.295E+02 0.273E+02 0.819E+02 -.317E+02 -.312E+02 -.857E+02 0.216E+01 0.390E+01 0.381E+01 -.157E-03 -.931E-04 0.114E-04 -.603E+02 -.339E+02 0.114E+03 0.671E+02 0.379E+02 -.115E+03 -.685E+01 -.392E+01 0.162E+01 -.481E-03 -.243E-03 0.328E-03 0.301E+01 -.211E+02 -.409E+02 -.419E+01 0.254E+02 0.351E+02 0.121E+01 -.429E+01 0.573E+01 -.697E-04 -.523E-04 0.554E-03 0.161E+02 0.617E+02 -.147E+03 -.164E+02 -.687E+02 0.144E+03 0.280E+00 0.709E+01 0.262E+01 0.894E-04 0.474E-04 -.318E-04 0.301E+01 -.211E+02 -.409E+02 -.419E+01 0.254E+02 0.351E+02 0.121E+01 -.429E+01 0.573E+01 -.697E-04 -.523E-04 0.554E-03 0.161E+02 0.617E+02 -.147E+03 -.164E+02 -.687E+02 0.144E+03 0.280E+00 0.709E+01 0.262E+01 0.894E-04 0.474E-04 -.318E-04 -.494E+02 0.138E+02 -.105E+03 0.556E+02 -.178E+02 0.104E+03 -.624E+01 0.401E+01 0.137E+01 -.444E-04 0.154E-03 0.135E-03 -.510E+02 -.207E+02 -.150E+03 0.573E+02 0.232E+02 0.147E+03 -.633E+01 -.251E+01 0.305E+01 0.180E-03 -.253E-03 -.204E-03 -.494E+02 0.138E+02 -.105E+03 0.556E+02 -.178E+02 0.104E+03 -.624E+01 0.401E+01 0.137E+01 -.444E-04 0.154E-03 0.135E-03 -.510E+02 -.207E+02 -.150E+03 0.573E+02 0.232E+02 0.147E+03 -.633E+01 -.251E+01 0.305E+01 0.179E-03 -.253E-03 -.204E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.401E+01 0.149E+01 -.186E-03 -.178E-03 0.485E-04 0.512E+02 -.173E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.644E+01 -.232E+01 0.320E+01 -.178E-03 -.374E-04 -.238E-03 0.476E+02 0.155E+02 -.106E+03 -.535E+02 -.195E+02 0.104E+03 0.598E+01 0.401E+01 0.149E+01 -.186E-03 -.178E-03 0.485E-04 0.512E+02 -.173E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.644E+01 -.232E+01 0.320E+01 -.178E-03 -.374E-04 -.238E-03 -.296E+01 -.135E+02 -.466E+02 0.405E+01 0.173E+02 0.414E+02 -.112E+01 -.374E+01 0.525E+01 0.491E-04 0.111E-03 0.561E-04 -.134E+02 0.662E+02 -.154E+03 0.135E+02 -.736E+02 0.152E+03 -.106E+00 0.748E+01 0.206E+01 -.204E-03 -.194E-03 -.286E-03 -.296E+01 -.135E+02 -.466E+02 0.405E+01 0.173E+02 0.414E+02 -.112E+01 -.374E+01 0.525E+01 0.491E-04 0.111E-03 0.561E-04 -.134E+02 0.662E+02 -.154E+03 0.135E+02 -.736E+02 0.152E+03 -.106E+00 0.748E+01 0.206E+01 -.204E-03 -.194E-03 -.286E-03 0.538E+02 -.612E+02 -.205E+03 -.593E+02 0.674E+02 0.207E+03 0.551E+01 -.618E+01 -.154E+01 -.119E-03 -.701E-04 -.472E-03 0.390E+02 0.112E+02 -.323E+01 -.456E+02 -.128E+02 -.882E+00 0.667E+01 0.160E+01 0.407E+01 0.155E-05 0.121E-03 0.535E-03 0.538E+02 -.612E+02 -.205E+03 -.593E+02 0.674E+02 0.207E+03 0.551E+01 -.618E+01 -.154E+01 -.119E-03 -.701E-04 -.472E-03 0.390E+02 0.112E+02 -.323E+01 -.456E+02 -.128E+02 -.882E+00 0.667E+01 0.160E+01 0.407E+01 0.155E-05 0.121E-03 0.535E-03 0.750E+00 0.522E+02 -.248E+03 -.852E+00 -.577E+02 0.254E+03 0.822E-01 0.562E+01 -.630E+01 0.441E-04 -.223E-03 -.250E-03 -.333E+02 0.219E+02 -.583E+01 0.396E+02 -.246E+02 0.192E+01 -.633E+01 0.267E+01 0.388E+01 0.193E-04 -.410E-04 0.471E-03 0.750E+00 0.522E+02 -.248E+03 -.852E+00 -.577E+02 0.254E+03 0.822E-01 0.562E+01 -.630E+01 0.441E-04 -.223E-03 -.250E-03 -.333E+02 0.219E+02 -.583E+01 0.396E+02 -.246E+02 0.192E+01 -.633E+01 0.267E+01 0.388E+01 0.193E-04 -.410E-04 0.471E-03 ----------------------------------------------------------------------------------------------- 0.368E+01 0.322E+02 0.152E+03 -.853E-13 -.497E-12 0.503E-12 -.367E+01 -.322E+02 -.152E+03 -.232E-02 -.450E-02 0.416E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17217 -0.14510 15.14014 -0.020432 -0.004593 0.005493 3.43306 4.80519 15.14014 -0.020432 -0.004593 0.005493 6.91449 9.13986 21.21991 -0.012020 -0.010966 0.007544 3.30926 4.18957 21.21991 -0.012020 -0.010966 0.007544 3.22604 8.19552 19.01054 -0.004526 -0.046932 0.026918 3.87451 1.50491 12.64271 -0.014222 -0.049313 -0.034172 6.83127 3.24523 19.01054 -0.004526 -0.046932 0.026918 0.26928 6.45520 12.64271 -0.014222 -0.049313 -0.034172 0.85955 2.44707 18.79240 -0.011421 0.034999 0.005517 6.38128 7.38620 12.31051 -0.001266 -0.005874 -0.003817 4.46479 7.39737 18.79240 -0.011421 0.034999 0.005517 2.77604 2.43591 12.31051 -0.001266 -0.005874 -0.003817 3.29822 8.72629 20.48950 0.012887 0.014588 -0.027929 3.96946 0.34303 11.79289 0.000363 0.012685 0.024036 6.90346 3.77599 20.48950 0.012887 0.014588 -0.027929 0.36422 5.29332 11.79289 0.000363 0.012685 0.024036 3.11654 9.35574 18.15604 0.011416 0.023131 -0.017267 3.62405 0.99263 14.11353 -0.010390 0.002553 0.011842 6.72177 4.40545 18.15604 0.011416 0.023131 -0.017267 0.01882 5.94293 14.11353 -0.010390 0.002553 0.011842 2.05465 7.29123 18.93060 -0.009232 -0.010667 -0.009359 5.17252 2.27710 12.72085 0.045525 0.026078 0.012158 5.65989 2.34093 18.93060 -0.009232 -0.010667 -0.009359 1.56728 7.22740 12.72085 0.045525 0.026078 0.012158 1.15565 0.62369 16.57576 0.032709 -0.036898 -0.010219 5.46968 8.76775 14.21170 0.006724 0.023367 0.059750 4.76089 5.57398 16.57576 0.032709 -0.036898 -0.010219 1.86444 3.81745 14.21170 0.006724 0.023367 0.059750 1.88887 5.11206 16.64911 -0.021160 0.040914 -0.004717 4.93181 4.61796 13.86956 -0.000421 -0.014949 -0.010339 5.49410 0.16177 16.64911 -0.021160 0.040914 -0.004717 1.32657 9.56825 13.86956 -0.000421 -0.014949 -0.010339 0.56130 7.72981 15.88325 -0.000816 -0.001261 0.019996 6.73231 1.88005 14.67285 0.005436 -0.007522 0.008721 4.16654 2.77951 15.88325 -0.000816 -0.001261 0.019996 3.12708 6.83035 14.67285 0.005436 -0.007522 0.008721 1.24160 0.57958 20.65624 -0.028500 -0.012514 0.079808 1.21276 7.87134 21.99045 0.005211 -0.019726 -0.014081 4.84684 5.52987 20.65624 -0.028500 -0.012514 0.079808 4.81799 2.92104 21.99045 0.005211 -0.019726 -0.014081 1.73624 5.50663 20.74272 -0.027469 0.008647 -0.071194 1.80819 2.92124 21.97724 -0.009809 -0.021107 -0.021068 5.34148 0.55633 20.74272 -0.027469 0.008647 -0.071194 5.41343 7.87153 21.97724 -0.009809 -0.021107 -0.021068 3.36942 5.14746 23.14011 0.000707 -0.022171 0.008872 3.28078 3.39395 19.38391 0.015866 -0.000034 0.009553 6.97465 0.19716 23.14011 0.000707 -0.022171 0.008872 6.88602 8.34425 19.38391 0.015866 -0.000034 0.009553 0.93413 1.35503 17.17818 -0.000843 0.016215 0.015717 5.80274 8.23412 13.37936 0.033268 -0.041773 -0.041683 4.53936 6.30532 17.17818 -0.000843 0.016215 0.015717 2.19751 3.28383 13.37936 0.033268 -0.041773 -0.041683 1.86796 0.11467 17.01087 -0.012095 0.016477 -0.016429 4.79000 9.41838 13.90224 -0.028138 0.034022 -0.008401 5.47320 5.06496 17.01087 -0.012095 0.016477 -0.016429 1.18476 4.46808 13.90224 -0.028138 0.034022 -0.008401 1.17617 4.55743 16.27835 -0.003351 -0.005334 -0.010675 5.78858 5.13459 13.92071 -0.009673 -0.016060 -0.013893 4.78140 9.50772 16.27835 -0.003351 -0.005334 -0.010675 2.18335 0.18430 13.92071 -0.009673 -0.016060 -0.013893 1.51996 6.02482 16.57648 0.014597 -0.032740 0.005710 5.03717 3.84555 13.23894 0.014650 0.035836 0.020008 5.12520 1.07453 16.57648 0.014597 -0.032740 0.005710 1.43194 8.79585 13.23894 0.014650 0.035836 0.020008 1.47086 7.86002 15.52590 0.019125 0.003804 -0.001407 6.13305 1.98987 13.82499 0.007383 0.002884 -0.001604 5.07609 2.90972 15.52590 0.019125 0.003804 -0.001407 2.52782 6.94016 13.82499 0.007383 0.002884 -0.001604 0.20871 7.03757 15.18833 0.000906 -0.014774 -0.010730 0.35539 2.35901 14.46505 -0.002285 -0.002918 -0.001504 3.81394 2.08728 15.18833 0.000906 -0.014774 -0.010730 3.96062 7.30931 14.46505 -0.002285 -0.002918 -0.001504 1.08291 1.16994 19.85919 0.011146 0.044600 -0.054642 1.18449 6.94170 21.63378 -0.016052 0.023385 0.009764 4.68815 6.12023 19.85919 0.011146 0.044600 -0.054642 4.78973 1.99140 21.63378 -0.016052 0.023385 0.009764 2.06203 0.05108 20.46184 0.030138 -0.009672 -0.014266 2.05739 8.19763 21.56903 -0.013395 -0.011198 -0.004452 5.66726 5.00137 20.46184 0.030138 -0.009672 -0.014266 5.66262 3.24733 21.56903 -0.013395 -0.011198 -0.004452 0.92620 4.96021 20.52948 0.021434 0.020098 0.019356 0.96230 3.21814 21.54404 0.009698 -0.003970 0.015810 4.53144 0.00991 20.52948 0.021434 0.020098 0.019356 4.56754 8.16843 21.54404 0.009698 -0.003970 0.015810 1.90230 6.09586 19.92389 -0.013129 -0.013421 0.051719 1.81785 1.96949 21.70005 0.006049 0.017025 0.008953 5.50753 1.14556 19.92389 -0.013129 -0.013421 0.051719 5.42309 6.91979 21.70005 0.006049 0.017025 0.008953 2.72116 5.84598 23.33844 -0.000406 -0.002370 -0.015256 2.46161 3.18789 18.87672 -0.013334 -0.004558 -0.005263 6.32640 0.89569 23.33844 -0.000406 -0.002370 -0.015256 6.06685 8.13818 18.87672 -0.013334 -0.004558 -0.005263 -0.26841 -0.43648 23.87771 -0.017637 0.021491 -0.005708 0.46322 8.00456 18.89442 -0.003213 0.000515 0.002832 3.33683 4.51381 23.87771 -0.017637 0.021491 -0.005708 4.06846 3.05427 18.89442 -0.003213 0.000515 0.002832 ----------------------------------------------------------------------------------- total drift: 0.008758 -0.005853 0.003553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8015288158 eV energy without entropy= -504.8015288157 energy(sigma->0) = -504.80152882 d Force = 0.1030559E-02[ 0.891E-03, 0.117E-02] d Energy = 0.1062838E-02-0.323E-04 d Force =-0.1319680E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1319679E+02-0.775E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001063 1 .order -0.001031 -0.001171 -0.000891 (g-gl).g = 0.935E-02 g.g = 0.104E-01 gl.gl = 0.577E-02 g(Force) = 0.104E-01 g(Stress)= 0.000E+00 ortho =-0.545E-03 gamma = 1.61914 trial = 0.12295 opt step = 0.49180 (harmonic = 0.51417) maximal distance =0.01346877 next E = -504.802913 (d E = -0.00245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1081196E-01 (-0.5892397E+00) number of electron 320.0000020 magnetization augmentation part 24.2912252 magnetization free energy = -0.499461023212E+03 energy without entropy= -0.499461023212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1165333E-01 (-0.1267249E-01) number of electron 320.0000020 magnetization augmentation part 24.2903267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 free energy = -0.499472676541E+03 energy without entropy= -0.499472676541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5884959E-03 (-0.2697625E-03) number of electron 320.0000020 magnetization augmentation part 24.2912687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 0.9827 1.7831 free energy = -0.499472088045E+03 energy without entropy= -0.499472088045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5732597E-04 (-0.2633383E-03) number of electron 320.0000020 magnetization augmentation part 24.2912312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.0900 0.9299 0.9299 free energy = -0.499472030719E+03 energy without entropy= -0.499472030719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2846574E-04 (-0.5351648E-04) number of electron 320.0000020 magnetization augmentation part 24.2912269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.4777 0.8656 1.0102 1.0102 free energy = -0.499472002254E+03 energy without entropy= -0.499472002254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1534945E-04 (-0.7840785E-05) number of electron 320.0000020 magnetization augmentation part 24.2912541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.5074 1.0815 1.0815 0.9636 0.9636 free energy = -0.499472017603E+03 energy without entropy= -0.499472017603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.4526137E-05 (-0.4934753E-06) number of electron 320.0000020 magnetization augmentation part 24.2912541 magnetization free energy = -0.499472022129E+03 energy without entropy= -0.499472022129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6459 2 -41.6459 3 -44.6429 4 -44.6429 5-100.1045 6 -96.0384 7-100.1045 8 -96.0384 9 -79.8681 10 -75.6974 11 -79.8681 12 -75.6974 13 -80.2178 14 -75.3191 15 -80.2178 16 -75.3191 17 -79.4334 18 -76.1757 19 -79.4334 20 -76.1757 21 -79.7807 22 -75.9481 23 -79.7807 24 -75.9481 25 -78.5531 26 -77.1214 27 -78.5531 28 -77.1214 29 -78.5009 30 -76.6337 31 -78.5009 32 -76.6337 33 -77.5679 34 -77.3146 35 -77.5679 36 -77.3146 37 -80.7840 38 -80.7452 39 -80.7840 40 -80.7452 41 -80.7417 42 -80.5819 43 -80.7417 44 -80.5819 45 -81.6541 46 -79.9110 47 -81.6541 48 -79.9110 49 -42.5034 50 -39.4188 51 -42.5034 52 -39.4188 53 -42.3204 54 -40.5585 55 -42.3204 56 -40.5585 57 -42.3371 58 -39.8385 59 -42.3371 60 -39.8385 61 -42.0278 62 -39.7576 63 -42.0278 64 -39.7576 65 -41.3932 66 -39.6801 67 -41.3932 68 -39.6801 69 -40.0513 70 -41.0536 71 -40.0513 72 -41.0536 73 -43.7953 74 -44.1747 75 -43.7953 76 -44.1747 77 -44.1487 78 -44.1508 79 -44.1487 80 -44.1508 81 -44.0796 82 -44.0696 83 -44.0796 84 -44.0696 85 -43.4850 86 -44.0836 87 -43.4850 88 -44.0836 89 -45.4879 90 -43.3123 91 -45.4879 92 -43.3123 93 -45.4727 94 -43.2490 95 -45.4727 96 -43.2490 E-fermi : -1.7118 XC(G=0): -4.2349 alpha+bet : -3.1374 Fermi energy: -1.7117896992 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5500 2.00000 2 -28.5318 2.00000 3 -26.3507 2.00000 4 -26.3407 2.00000 5 -25.7409 2.00000 6 -25.6448 2.00000 7 -25.5496 2.00000 8 -25.4643 2.00000 9 -25.4397 2.00000 10 -25.2083 2.00000 11 -25.0917 2.00000 12 -25.0414 2.00000 13 -24.6381 2.00000 14 -24.6289 2.00000 15 -24.4670 2.00000 16 -24.4451 2.00000 17 -24.4076 2.00000 18 -24.3884 2.00000 19 -24.3437 2.00000 20 -24.3282 2.00000 21 -24.1768 2.00000 22 -24.0777 2.00000 23 -23.3367 2.00000 24 -23.3094 2.00000 25 -23.2154 2.00000 26 -23.2106 2.00000 27 -22.2021 2.00000 28 -22.2018 2.00000 29 -21.8459 2.00000 30 -21.8394 2.00000 31 -21.6626 2.00000 32 -21.5825 2.00000 33 -21.2961 2.00000 34 -21.1849 2.00000 35 -20.4000 2.00000 36 -20.3415 2.00000 37 -20.3018 2.00000 38 -20.2721 2.00000 39 -20.1220 2.00000 40 -20.0432 2.00000 41 -14.8587 2.00000 42 -14.4727 2.00000 43 -14.2053 2.00000 44 -14.1804 2.00000 45 -13.8784 2.00000 46 -13.7578 2.00000 47 -13.4963 2.00000 48 -13.1626 2.00000 49 -12.9706 2.00000 50 -12.8487 2.00000 51 -12.8407 2.00000 52 -12.8404 2.00000 53 -12.6205 2.00000 54 -12.5894 2.00000 55 -12.0683 2.00000 56 -11.8743 2.00000 57 -11.8098 2.00000 58 -11.6631 2.00000 59 -11.6100 2.00000 60 -11.3400 2.00000 61 -11.3160 2.00000 62 -11.2436 2.00000 63 -11.0669 2.00000 64 -10.9260 2.00000 65 -10.8286 2.00000 66 -10.7374 2.00000 67 -10.7213 2.00000 68 -10.7030 2.00000 69 -10.6021 2.00000 70 -10.5031 2.00000 71 -10.4094 2.00000 72 -10.2707 2.00000 73 -10.1996 2.00000 74 -10.0699 2.00000 75 -10.0481 2.00000 76 -10.0438 2.00000 77 -9.9964 2.00000 78 -9.7813 2.00000 79 -9.7650 2.00000 80 -9.7621 2.00000 81 -9.7382 2.00000 82 -9.6366 2.00000 83 -9.6131 2.00000 84 -9.4889 2.00000 85 -9.1806 2.00000 86 -8.8952 2.00000 87 -8.7421 2.00000 88 -8.6940 2.00000 89 -8.5353 2.00000 90 -8.4927 2.00000 91 -8.4917 2.00000 92 -8.3778 2.00000 93 -8.3715 2.00000 94 -8.3283 2.00000 95 -8.2339 2.00000 96 -8.1929 2.00000 97 -8.1166 2.00000 98 -8.1042 2.00000 99 -7.9973 2.00000 100 -7.9857 2.00000 101 -7.9240 2.00000 102 -7.9233 2.00000 103 -7.9163 2.00000 104 -7.8578 2.00000 105 -7.8402 2.00000 106 -7.8387 2.00000 107 -7.7770 2.00000 108 -7.7608 2.00000 109 -7.7427 2.00000 110 -7.5435 2.00000 111 -7.5426 2.00000 112 -7.5046 2.00000 113 -7.4787 2.00000 114 -7.3237 2.00000 115 -7.1597 2.00000 116 -6.9601 2.00000 117 -6.8039 2.00000 118 -6.7922 2.00000 119 -6.7902 2.00000 120 -6.7375 2.00000 121 -6.7177 2.00000 122 -6.6871 2.00000 123 -6.5074 2.00000 124 -6.5030 2.00000 125 -6.3542 2.00000 126 -6.3396 2.00000 127 -6.2578 2.00000 128 -6.2535 2.00000 129 -6.2019 2.00000 130 -6.0681 2.00000 131 -6.0572 2.00000 132 -5.9988 2.00000 133 -5.3980 2.00000 134 -5.3592 2.00000 135 -5.3545 2.00000 136 -5.2445 2.00000 137 -5.0788 2.00000 138 -5.0153 2.00000 139 -4.8818 2.00000 140 -4.7759 2.00000 141 -4.5355 2.00000 142 -4.5050 2.00000 143 -4.4479 2.00000 144 -4.2966 2.00000 145 -4.2803 2.00000 146 -4.1773 2.00000 147 -3.9442 2.00000 148 -3.9217 2.00000 149 -3.8177 2.00000 150 -3.8101 2.00000 151 -3.7103 2.00000 152 -3.6945 2.00000 153 -3.5514 2.00000 154 -3.4284 2.00000 155 -2.4712 2.00000 156 -2.4136 2.00000 157 -2.2632 2.00000 158 -2.1595 2.00000 159 -1.9564 2.00000 160 -1.9313 2.00000 161 -1.4938 0.00000 162 -0.2648 0.00000 163 0.0018 0.00000 164 0.3867 0.00000 165 1.0155 0.00000 166 1.2510 0.00000 167 1.5559 0.00000 168 1.8402 0.00000 169 1.9501 0.00000 170 1.9794 0.00000 171 1.9967 0.00000 172 2.2726 0.00000 173 2.4579 0.00000 174 2.4837 0.00000 175 2.6736 0.00000 176 2.7316 0.00000 177 2.8629 0.00000 178 2.9323 0.00000 179 2.9683 0.00000 180 2.9988 0.00000 181 3.0249 0.00000 182 3.1655 0.00000 183 3.2245 0.00000 184 3.2922 0.00000 185 3.4277 0.00000 186 3.4438 0.00000 187 3.5206 0.00000 188 3.7216 0.00000 189 3.7477 0.00000 190 3.7965 0.00000 191 3.8125 0.00000 192 3.9301 0.00000 193 4.1013 0.00000 194 4.1131 0.00000 195 4.1478 0.00000 196 4.2025 0.00000 197 4.2572 0.00000 198 4.4496 0.00000 199 4.5048 0.00000 200 4.5703 0.00000 201 4.7217 0.00000 202 4.9962 0.00000 203 5.0166 0.00000 204 5.0535 0.00000 205 5.1496 0.00000 206 5.2198 0.00000 207 5.2465 0.00000 208 5.2898 0.00000 209 5.3258 0.00000 210 5.3515 0.00000 211 5.4482 0.00000 212 5.5011 0.00000 213 5.5305 0.00000 214 5.5761 0.00000 215 5.6324 0.00000 216 5.6537 0.00000 217 5.7421 0.00000 218 5.7880 0.00000 219 5.8001 0.00000 220 5.8364 0.00000 221 5.8739 0.00000 222 5.9544 0.00000 223 5.9668 0.00000 224 6.0582 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5434 2.00000 2 -28.5342 2.00000 3 -26.3477 2.00000 4 -26.3428 2.00000 5 -25.7224 2.00000 6 -25.6766 2.00000 7 -25.5241 2.00000 8 -25.4835 2.00000 9 -25.3937 2.00000 10 -25.2790 2.00000 11 -25.0833 2.00000 12 -25.0591 2.00000 13 -24.6911 2.00000 14 -24.6787 2.00000 15 -24.4608 2.00000 16 -24.4524 2.00000 17 -24.4498 2.00000 18 -24.4375 2.00000 19 -24.2361 2.00000 20 -24.2046 2.00000 21 -24.1534 2.00000 22 -24.0776 2.00000 23 -23.3321 2.00000 24 -23.3185 2.00000 25 -23.2130 2.00000 26 -23.2108 2.00000 27 -22.1988 2.00000 28 -22.1983 2.00000 29 -21.8774 2.00000 30 -21.8772 2.00000 31 -21.6148 2.00000 32 -21.5753 2.00000 33 -21.2606 2.00000 34 -21.2076 2.00000 35 -20.3804 2.00000 36 -20.3470 2.00000 37 -20.3085 2.00000 38 -20.2975 2.00000 39 -20.0962 2.00000 40 -20.0572 2.00000 41 -14.8307 2.00000 42 -14.6571 2.00000 43 -14.1993 2.00000 44 -14.1863 2.00000 45 -13.8857 2.00000 46 -13.8102 2.00000 47 -13.3543 2.00000 48 -13.2763 2.00000 49 -13.1028 2.00000 50 -13.0620 2.00000 51 -12.7985 2.00000 52 -12.7724 2.00000 53 -12.5826 2.00000 54 -12.5256 2.00000 55 -11.9900 2.00000 56 -11.9496 2.00000 57 -11.6234 2.00000 58 -11.5427 2.00000 59 -11.5194 2.00000 60 -11.2973 2.00000 61 -11.2716 2.00000 62 -11.2622 2.00000 63 -11.0116 2.00000 64 -10.9264 2.00000 65 -10.8295 2.00000 66 -10.7829 2.00000 67 -10.7720 2.00000 68 -10.6614 2.00000 69 -10.5779 2.00000 70 -10.5010 2.00000 71 -10.3073 2.00000 72 -10.2435 2.00000 73 -10.1344 2.00000 74 -10.0995 2.00000 75 -10.0629 2.00000 76 -10.0157 2.00000 77 -9.9905 2.00000 78 -9.9872 2.00000 79 -9.7618 2.00000 80 -9.7539 2.00000 81 -9.7137 2.00000 82 -9.6064 2.00000 83 -9.5580 2.00000 84 -9.4584 2.00000 85 -9.1347 2.00000 86 -8.8970 2.00000 87 -8.8271 2.00000 88 -8.7229 2.00000 89 -8.5933 2.00000 90 -8.5600 2.00000 91 -8.3992 2.00000 92 -8.3708 2.00000 93 -8.3371 2.00000 94 -8.3039 2.00000 95 -8.2334 2.00000 96 -8.1563 2.00000 97 -8.1236 2.00000 98 -8.1153 2.00000 99 -8.0736 2.00000 100 -8.0492 2.00000 101 -8.0312 2.00000 102 -7.9921 2.00000 103 -7.9563 2.00000 104 -7.8502 2.00000 105 -7.8333 2.00000 106 -7.7814 2.00000 107 -7.7599 2.00000 108 -7.7211 2.00000 109 -7.6731 2.00000 110 -7.5530 2.00000 111 -7.5242 2.00000 112 -7.5213 2.00000 113 -7.4791 2.00000 114 -7.4765 2.00000 115 -7.0913 2.00000 116 -7.0432 2.00000 117 -6.8326 2.00000 118 -6.8269 2.00000 119 -6.7503 2.00000 120 -6.7288 2.00000 121 -6.7141 2.00000 122 -6.6690 2.00000 123 -6.4359 2.00000 124 -6.4177 2.00000 125 -6.3613 2.00000 126 -6.3484 2.00000 127 -6.2995 2.00000 128 -6.2273 2.00000 129 -6.2021 2.00000 130 -6.1726 2.00000 131 -6.1092 2.00000 132 -6.0846 2.00000 133 -5.4269 2.00000 134 -5.3987 2.00000 135 -5.3305 2.00000 136 -5.2534 2.00000 137 -5.0493 2.00000 138 -5.0129 2.00000 139 -4.8598 2.00000 140 -4.8151 2.00000 141 -4.5272 2.00000 142 -4.5208 2.00000 143 -4.3850 2.00000 144 -4.3252 2.00000 145 -4.2888 2.00000 146 -4.2515 2.00000 147 -3.9572 2.00000 148 -3.9511 2.00000 149 -3.7996 2.00000 150 -3.7806 2.00000 151 -3.7139 2.00000 152 -3.7134 2.00000 153 -3.5106 2.00000 154 -3.4490 2.00000 155 -2.4435 2.00000 156 -2.4162 2.00000 157 -2.2341 2.00000 158 -2.1828 2.00000 159 -1.9569 2.00000 160 -1.9449 2.00000 161 -1.1439 0.00000 162 -0.4323 0.00000 163 0.3449 0.00000 164 0.5046 0.00000 165 0.7275 0.00000 166 1.2072 0.00000 167 1.4694 0.00000 168 1.6667 0.00000 169 1.8346 0.00000 170 1.8567 0.00000 171 2.1755 0.00000 172 2.3426 0.00000 173 2.4696 0.00000 174 2.4721 0.00000 175 2.5813 0.00000 176 2.7068 0.00000 177 2.8047 0.00000 178 2.8928 0.00000 179 3.0707 0.00000 180 3.0727 0.00000 181 3.1083 0.00000 182 3.1551 0.00000 183 3.2955 0.00000 184 3.3664 0.00000 185 3.3870 0.00000 186 3.4768 0.00000 187 3.5226 0.00000 188 3.6267 0.00000 189 3.7862 0.00000 190 3.8241 0.00000 191 3.9130 0.00000 192 4.0187 0.00000 193 4.2017 0.00000 194 4.2553 0.00000 195 4.3213 0.00000 196 4.3646 0.00000 197 4.4045 0.00000 198 4.5123 0.00000 199 4.6150 0.00000 200 4.6263 0.00000 201 4.7884 0.00000 202 4.8077 0.00000 203 4.8686 0.00000 204 4.9952 0.00000 205 5.0317 0.00000 206 5.0928 0.00000 207 5.1385 0.00000 208 5.2234 0.00000 209 5.2782 0.00000 210 5.3913 0.00000 211 5.4173 0.00000 212 5.4521 0.00000 213 5.5510 0.00000 214 5.5693 0.00000 215 5.6512 0.00000 216 5.6663 0.00000 217 5.7331 0.00000 218 5.7777 0.00000 219 5.8024 0.00000 220 5.8195 0.00000 221 5.9048 0.00000 222 5.9291 0.00000 223 6.0208 0.00000 224 6.0316 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5410 2.00000 2 -28.5410 2.00000 3 -26.3456 2.00000 4 -26.3456 2.00000 5 -25.6883 2.00000 6 -25.6883 2.00000 7 -25.5624 2.00000 8 -25.5624 2.00000 9 -25.2440 2.00000 10 -25.2440 2.00000 11 -25.1013 2.00000 12 -25.1013 2.00000 13 -24.6317 2.00000 14 -24.6317 2.00000 15 -24.4562 2.00000 16 -24.4562 2.00000 17 -24.3976 2.00000 18 -24.3976 2.00000 19 -24.3361 2.00000 20 -24.3361 2.00000 21 -24.1233 2.00000 22 -24.1233 2.00000 23 -23.3237 2.00000 24 -23.3237 2.00000 25 -23.2129 2.00000 26 -23.2129 2.00000 27 -22.2019 2.00000 28 -22.2019 2.00000 29 -21.8439 2.00000 30 -21.8439 2.00000 31 -21.6209 2.00000 32 -21.6209 2.00000 33 -21.2444 2.00000 34 -21.2444 2.00000 35 -20.3669 2.00000 36 -20.3669 2.00000 37 -20.2863 2.00000 38 -20.2863 2.00000 39 -20.0834 2.00000 40 -20.0834 2.00000 41 -14.7160 2.00000 42 -14.7160 2.00000 43 -14.1924 2.00000 44 -14.1924 2.00000 45 -13.6463 2.00000 46 -13.6463 2.00000 47 -13.4694 2.00000 48 -13.4694 2.00000 49 -12.9243 2.00000 50 -12.9243 2.00000 51 -12.8184 2.00000 52 -12.8184 2.00000 53 -12.6486 2.00000 54 -12.6486 2.00000 55 -11.9286 2.00000 56 -11.9286 2.00000 57 -11.6746 2.00000 58 -11.6746 2.00000 59 -11.5078 2.00000 60 -11.5078 2.00000 61 -11.3022 2.00000 62 -11.3022 2.00000 63 -10.9637 2.00000 64 -10.9637 2.00000 65 -10.8067 2.00000 66 -10.8067 2.00000 67 -10.7598 2.00000 68 -10.7598 2.00000 69 -10.5767 2.00000 70 -10.5767 2.00000 71 -10.3206 2.00000 72 -10.3206 2.00000 73 -10.1134 2.00000 74 -10.1134 2.00000 75 -10.0374 2.00000 76 -10.0374 2.00000 77 -9.8597 2.00000 78 -9.8597 2.00000 79 -9.7516 2.00000 80 -9.7516 2.00000 81 -9.7011 2.00000 82 -9.7011 2.00000 83 -9.5784 2.00000 84 -9.5784 2.00000 85 -9.0003 2.00000 86 -9.0003 2.00000 87 -8.7160 2.00000 88 -8.7160 2.00000 89 -8.5239 2.00000 90 -8.5239 2.00000 91 -8.4679 2.00000 92 -8.4679 2.00000 93 -8.3351 2.00000 94 -8.3351 2.00000 95 -8.1815 2.00000 96 -8.1815 2.00000 97 -8.1206 2.00000 98 -8.1206 2.00000 99 -8.0376 2.00000 100 -8.0376 2.00000 101 -7.9752 2.00000 102 -7.9752 2.00000 103 -7.8685 2.00000 104 -7.8685 2.00000 105 -7.7821 2.00000 106 -7.7821 2.00000 107 -7.7497 2.00000 108 -7.7497 2.00000 109 -7.5809 2.00000 110 -7.5809 2.00000 111 -7.5057 2.00000 112 -7.5057 2.00000 113 -7.4765 2.00000 114 -7.4765 2.00000 115 -7.1080 2.00000 116 -7.1080 2.00000 117 -6.8846 2.00000 118 -6.8846 2.00000 119 -6.7188 2.00000 120 -6.7188 2.00000 121 -6.6958 2.00000 122 -6.6958 2.00000 123 -6.4545 2.00000 124 -6.4545 2.00000 125 -6.3319 2.00000 126 -6.3319 2.00000 127 -6.2313 2.00000 128 -6.2313 2.00000 129 -6.1690 2.00000 130 -6.1690 2.00000 131 -6.0341 2.00000 132 -6.0341 2.00000 133 -5.3561 2.00000 134 -5.3561 2.00000 135 -5.2962 2.00000 136 -5.2962 2.00000 137 -5.0572 2.00000 138 -5.0572 2.00000 139 -4.8218 2.00000 140 -4.8218 2.00000 141 -4.5093 2.00000 142 -4.5093 2.00000 143 -4.3453 2.00000 144 -4.3453 2.00000 145 -4.2800 2.00000 146 -4.2800 2.00000 147 -3.9469 2.00000 148 -3.9469 2.00000 149 -3.7827 2.00000 150 -3.7827 2.00000 151 -3.7326 2.00000 152 -3.7326 2.00000 153 -3.4836 2.00000 154 -3.4836 2.00000 155 -2.4346 2.00000 156 -2.4346 2.00000 157 -2.2111 2.00000 158 -2.2111 2.00000 159 -1.9490 2.00000 160 -1.9490 2.00000 161 -1.0646 0.00000 162 -1.0646 0.00000 163 0.4055 0.00000 164 0.4055 0.00000 165 1.2335 0.00000 166 1.2335 0.00000 167 1.5805 0.00000 168 1.5805 0.00000 169 1.9368 0.00000 170 1.9368 0.00000 171 2.1765 0.00000 172 2.1765 0.00000 173 2.4904 0.00000 174 2.4904 0.00000 175 2.6479 0.00000 176 2.6479 0.00000 177 2.8761 0.00000 178 2.8761 0.00000 179 2.9879 0.00000 180 2.9879 0.00000 181 3.0983 0.00000 182 3.0983 0.00000 183 3.2174 0.00000 184 3.2174 0.00000 185 3.4546 0.00000 186 3.4546 0.00000 187 3.5853 0.00000 188 3.5853 0.00000 189 3.6939 0.00000 190 3.6939 0.00000 191 3.9107 0.00000 192 3.9107 0.00000 193 4.2707 0.00000 194 4.2707 0.00000 195 4.3725 0.00000 196 4.3725 0.00000 197 4.4870 0.00000 198 4.4870 0.00000 199 4.6114 0.00000 200 4.6114 0.00000 201 4.7938 0.00000 202 4.7938 0.00000 203 4.9240 0.00000 204 4.9240 0.00000 205 4.9872 0.00000 206 4.9872 0.00000 207 5.2051 0.00000 208 5.2051 0.00000 209 5.2405 0.00000 210 5.2405 0.00000 211 5.4504 0.00000 212 5.4504 0.00000 213 5.5080 0.00000 214 5.5080 0.00000 215 5.6077 0.00000 216 5.6077 0.00000 217 5.7288 0.00000 218 5.7288 0.00000 219 5.8563 0.00000 220 5.8563 0.00000 221 5.9195 0.00000 222 5.9195 0.00000 223 5.9930 0.00000 224 5.9930 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5390 2.00000 2 -28.5386 2.00000 3 -26.3463 2.00000 4 -26.3440 2.00000 5 -25.6827 2.00000 6 -25.6678 2.00000 7 -25.5880 2.00000 8 -25.5771 2.00000 9 -25.2389 2.00000 10 -25.2225 2.00000 11 -25.1223 2.00000 12 -25.1176 2.00000 13 -24.6963 2.00000 14 -24.6923 2.00000 15 -24.4560 2.00000 16 -24.4548 2.00000 17 -24.4491 2.00000 18 -24.4345 2.00000 19 -24.2238 2.00000 20 -24.2213 2.00000 21 -24.1095 2.00000 22 -24.1095 2.00000 23 -23.3320 2.00000 24 -23.3179 2.00000 25 -23.2133 2.00000 26 -23.2116 2.00000 27 -22.2003 2.00000 28 -22.1970 2.00000 29 -21.8864 2.00000 30 -21.8734 2.00000 31 -21.6047 2.00000 32 -21.5738 2.00000 33 -21.2649 2.00000 34 -21.2095 2.00000 35 -20.3812 2.00000 36 -20.3492 2.00000 37 -20.3030 2.00000 38 -20.3000 2.00000 39 -20.1033 2.00000 40 -20.0501 2.00000 41 -14.7792 2.00000 42 -14.7442 2.00000 43 -14.2006 2.00000 44 -14.1842 2.00000 45 -13.7558 2.00000 46 -13.7526 2.00000 47 -13.4377 2.00000 48 -13.3802 2.00000 49 -13.1083 2.00000 50 -13.0655 2.00000 51 -12.8262 2.00000 52 -12.7680 2.00000 53 -12.5606 2.00000 54 -12.5569 2.00000 55 -11.8798 2.00000 56 -11.7977 2.00000 57 -11.7076 2.00000 58 -11.6805 2.00000 59 -11.4698 2.00000 60 -11.3368 2.00000 61 -11.3218 2.00000 62 -11.1695 2.00000 63 -11.0054 2.00000 64 -10.9272 2.00000 65 -10.8313 2.00000 66 -10.8290 2.00000 67 -10.7758 2.00000 68 -10.6821 2.00000 69 -10.6117 2.00000 70 -10.4484 2.00000 71 -10.2710 2.00000 72 -10.2337 2.00000 73 -10.1052 2.00000 74 -10.1049 2.00000 75 -10.0596 2.00000 76 -10.0077 2.00000 77 -9.9969 2.00000 78 -9.9706 2.00000 79 -9.7316 2.00000 80 -9.7087 2.00000 81 -9.7049 2.00000 82 -9.6811 2.00000 83 -9.5432 2.00000 84 -9.5339 2.00000 85 -9.0846 2.00000 86 -9.0307 2.00000 87 -8.7667 2.00000 88 -8.7600 2.00000 89 -8.6345 2.00000 90 -8.5659 2.00000 91 -8.3984 2.00000 92 -8.3736 2.00000 93 -8.3086 2.00000 94 -8.3072 2.00000 95 -8.1963 2.00000 96 -8.1961 2.00000 97 -8.1272 2.00000 98 -8.1235 2.00000 99 -8.0876 2.00000 100 -8.0679 2.00000 101 -8.0074 2.00000 102 -7.9909 2.00000 103 -7.8988 2.00000 104 -7.8743 2.00000 105 -7.7928 2.00000 106 -7.7779 2.00000 107 -7.6885 2.00000 108 -7.6768 2.00000 109 -7.6023 2.00000 110 -7.5845 2.00000 111 -7.5678 2.00000 112 -7.4929 2.00000 113 -7.4776 2.00000 114 -7.4368 2.00000 115 -7.1904 2.00000 116 -7.0478 2.00000 117 -6.9957 2.00000 118 -6.7784 2.00000 119 -6.7527 2.00000 120 -6.7318 2.00000 121 -6.7011 2.00000 122 -6.6433 2.00000 123 -6.4788 2.00000 124 -6.4021 2.00000 125 -6.3782 2.00000 126 -6.2951 2.00000 127 -6.2856 2.00000 128 -6.2403 2.00000 129 -6.2020 2.00000 130 -6.1862 2.00000 131 -6.0936 2.00000 132 -6.0909 2.00000 133 -5.4570 2.00000 134 -5.3686 2.00000 135 -5.3162 2.00000 136 -5.2329 2.00000 137 -5.0472 2.00000 138 -5.0025 2.00000 139 -4.8693 2.00000 140 -4.8459 2.00000 141 -4.5551 2.00000 142 -4.4517 2.00000 143 -4.4138 2.00000 144 -4.3440 2.00000 145 -4.2727 2.00000 146 -4.2504 2.00000 147 -3.9543 2.00000 148 -3.9451 2.00000 149 -3.8327 2.00000 150 -3.7581 2.00000 151 -3.7279 2.00000 152 -3.7197 2.00000 153 -3.4931 2.00000 154 -3.4493 2.00000 155 -2.4540 2.00000 156 -2.4149 2.00000 157 -2.2433 2.00000 158 -2.1679 2.00000 159 -1.9588 2.00000 160 -1.9388 2.00000 161 -0.8601 0.00000 162 -0.7419 0.00000 163 0.2457 0.00000 164 0.3131 0.00000 165 0.9692 0.00000 166 1.0661 0.00000 167 1.5196 0.00000 168 1.6972 0.00000 169 2.0572 0.00000 170 2.0978 0.00000 171 2.2199 0.00000 172 2.2891 0.00000 173 2.4355 0.00000 174 2.5672 0.00000 175 2.6659 0.00000 176 2.6792 0.00000 177 2.8036 0.00000 178 2.9155 0.00000 179 3.0106 0.00000 180 3.1023 0.00000 181 3.1274 0.00000 182 3.1539 0.00000 183 3.2564 0.00000 184 3.2586 0.00000 185 3.3256 0.00000 186 3.4505 0.00000 187 3.5538 0.00000 188 3.5885 0.00000 189 3.6871 0.00000 190 3.7056 0.00000 191 3.9179 0.00000 192 3.9354 0.00000 193 4.1554 0.00000 194 4.1650 0.00000 195 4.3121 0.00000 196 4.3953 0.00000 197 4.5067 0.00000 198 4.5198 0.00000 199 4.6696 0.00000 200 4.6821 0.00000 201 4.7929 0.00000 202 4.8410 0.00000 203 4.8435 0.00000 204 4.9619 0.00000 205 4.9720 0.00000 206 5.0043 0.00000 207 5.0592 0.00000 208 5.1801 0.00000 209 5.2248 0.00000 210 5.3401 0.00000 211 5.3994 0.00000 212 5.4707 0.00000 213 5.5914 0.00000 214 5.6008 0.00000 215 5.6433 0.00000 216 5.6490 0.00000 217 5.6973 0.00000 218 5.6978 0.00000 219 5.7542 0.00000 220 5.8346 0.00000 221 5.8692 0.00000 222 5.8949 0.00000 223 5.9394 0.00000 224 5.9934 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.009 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.042 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.117 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.006 0.017 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.003 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289016 Edisp (eV): -5.33073 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79152.45164 79584.71613-86093.84752 -396.78237 382.66825 326.87794 Hartree 83941.65394 84278.82126-78327.03996 -206.28821 184.56602 189.82293 E(xc) -1470.82728 -1470.13374 -1473.74555 -0.95195 1.03890 0.89798 Local ************************160057.60870 567.11510 -527.45157 -489.06505 n-local -843.20700 -835.21262 -857.19723 -2.76830 0.78089 1.04078 augment 207.59471 208.47076 219.84538 2.30905 -2.56286 -1.69098 Kinetic 6075.88630 6074.55377 6264.53270 37.95996 -38.46479 -28.85629 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76834 -6.56075 -5.90453 0.09916 -0.09184 -0.00669 ------------------------------------------------------------------------------------- Total 3.49099 0.90838 -3.00937 0.69244 0.48301 -0.97939 in kB 3.01343 0.78411 -2.59769 0.59772 0.41693 -0.84541 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+01 0.601E+00 0.147E+03 -.290E+01 -.208E+00 -.148E+03 -.736E+00 -.421E+00 0.142E+01 -.802E-04 -.192E-03 0.904E-03 0.362E+01 0.601E+00 0.147E+03 -.290E+01 -.208E+00 -.148E+03 -.736E+00 -.421E+00 0.142E+01 -.802E-04 -.192E-03 0.904E-03 -.707E+00 0.115E+01 -.281E+03 0.489E+00 -.176E+01 0.280E+03 0.215E+00 0.594E+00 0.110E+01 -.347E-03 0.118E-03 0.162E-03 -.707E+00 0.115E+01 -.281E+03 0.489E+00 -.176E+01 0.280E+03 0.215E+00 0.594E+00 0.110E+01 -.347E-03 0.118E-03 0.162E-03 -.876E+01 -.631E+01 -.291E+03 0.749E+01 0.782E+01 0.286E+03 0.124E+01 -.149E+01 0.582E+01 0.246E-04 -.381E-03 0.543E-02 0.499E+01 0.339E+01 0.993E+03 -.618E+01 -.624E+01 -.999E+03 0.120E+01 0.291E+01 0.612E+01 -.151E-02 -.105E-03 -.439E-02 -.876E+01 -.631E+01 -.291E+03 0.749E+01 0.782E+01 0.286E+03 0.124E+01 -.149E+01 0.582E+01 0.246E-04 -.381E-03 0.543E-02 0.499E+01 0.339E+01 0.993E+03 -.618E+01 -.624E+01 -.999E+03 0.120E+01 0.291E+01 0.612E+01 -.151E-02 -.105E-03 -.439E-02 -.187E+03 0.111E+03 -.183E+03 0.223E+03 -.133E+03 0.173E+03 -.356E+02 0.223E+02 0.979E+01 -.141E-02 -.518E-03 0.610E-02 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.192E+02 0.391E-02 -.161E-02 -.388E-02 -.187E+03 0.111E+03 -.183E+03 0.223E+03 -.133E+03 0.173E+03 -.356E+02 0.223E+02 0.979E+01 -.141E-02 -.518E-03 0.610E-02 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.192E+02 0.391E-02 -.161E-02 -.388E-02 -.117E+02 -.862E+02 -.867E+03 0.132E+02 0.967E+02 0.898E+03 -.140E+01 -.104E+02 -.307E+02 -.114E-02 -.541E-03 0.250E-02 -.171E+02 0.235E+03 0.125E+04 0.206E+02 -.277E+03 -.129E+04 -.345E+01 0.423E+02 0.329E+02 0.532E-02 0.104E-03 -.145E-02 -.117E+02 -.862E+02 -.867E+03 0.132E+02 0.967E+02 0.898E+03 -.140E+01 -.104E+02 -.307E+02 -.114E-02 -.541E-03 0.250E-02 -.171E+02 0.235E+03 0.125E+04 0.206E+02 -.277E+03 -.129E+04 -.345E+01 0.423E+02 0.329E+02 0.532E-02 0.104E-03 -.145E-02 0.193E+01 -.206E+03 0.269E+02 -.309E+01 0.247E+03 -.569E+02 0.119E+01 -.413E+02 0.301E+02 0.328E-03 0.237E-02 0.629E-02 0.612E+02 0.996E+02 0.478E+03 -.662E+02 -.113E+03 -.449E+03 0.492E+01 0.132E+02 -.296E+02 0.367E-02 0.765E-03 0.249E-03 0.193E+01 -.206E+03 0.269E+02 -.309E+01 0.247E+03 -.569E+02 0.119E+01 -.413E+02 0.301E+02 0.328E-03 0.237E-02 0.629E-02 0.612E+02 0.996E+02 0.478E+03 -.662E+02 -.113E+03 -.449E+03 0.492E+01 0.132E+02 -.296E+02 0.367E-02 0.765E-03 0.249E-03 0.176E+03 0.142E+03 -.227E+03 -.211E+03 -.168E+03 0.218E+03 0.345E+02 0.262E+02 0.881E+01 -.126E-02 0.127E-02 0.333E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.125E-02 -.128E-02 -.147E-02 0.176E+03 0.142E+03 -.227E+03 -.211E+03 -.168E+03 0.218E+03 0.345E+02 0.262E+02 0.881E+01 -.126E-02 0.127E-02 0.333E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.125E-02 -.128E-02 -.147E-02 -.996E+01 -.165E+02 0.200E+03 -.308E+01 0.106E+02 -.236E+03 0.130E+02 0.595E+01 0.358E+02 0.345E-02 -.125E-03 0.622E-02 0.192E+02 0.291E+02 0.599E+03 -.104E+02 -.403E+02 -.572E+03 -.888E+01 0.113E+02 -.270E+02 0.487E-02 -.461E-02 0.660E-03 -.996E+01 -.165E+02 0.200E+03 -.308E+01 0.106E+02 -.236E+03 0.130E+02 0.595E+01 0.358E+02 0.345E-02 -.125E-03 0.622E-02 0.192E+02 0.291E+02 0.599E+03 -.104E+02 -.403E+02 -.572E+03 -.888E+01 0.113E+02 -.270E+02 0.487E-02 -.461E-02 0.660E-03 -.337E+02 0.400E+02 0.937E+02 0.692E+02 -.512E+02 -.736E+02 -.355E+02 0.112E+02 -.202E+02 0.253E-02 -.473E-02 0.736E-02 0.463E+02 -.551E+02 0.743E+03 -.697E+02 0.631E+02 -.733E+03 0.234E+02 -.802E+01 -.104E+02 0.321E-02 0.134E-02 -.311E-02 -.337E+02 0.400E+02 0.937E+02 0.692E+02 -.512E+02 -.736E+02 -.355E+02 0.112E+02 -.202E+02 0.253E-02 -.473E-02 0.736E-02 0.463E+02 -.551E+02 0.743E+03 -.697E+02 0.631E+02 -.733E+03 0.234E+02 -.802E+01 -.104E+02 0.321E-02 0.134E-02 -.311E-02 0.534E+02 -.286E+02 0.176E+03 -.745E+02 0.390E+02 -.145E+03 0.211E+02 -.104E+02 -.301E+02 0.279E-02 0.216E-02 0.323E-02 -.568E+02 -.103E+02 0.515E+03 0.427E+02 -.294E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.294E-02 -.180E-03 0.485E-02 0.534E+02 -.286E+02 0.176E+03 -.745E+02 0.390E+02 -.145E+03 0.211E+02 -.104E+02 -.301E+02 0.279E-02 0.216E-02 0.323E-02 -.568E+02 -.103E+02 0.515E+03 0.427E+02 -.294E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.294E-02 -.180E-03 0.485E-02 0.150E+01 -.722E+01 -.762E+03 -.190E+02 0.897E+01 0.790E+03 0.175E+02 -.178E+01 -.282E+02 -.303E-02 0.136E-02 0.362E-02 0.356E+02 0.588E+01 -.109E+04 -.568E+02 0.987E+01 0.112E+04 0.211E+02 -.157E+02 -.283E+02 -.337E-02 -.416E-02 -.257E-02 0.150E+01 -.722E+01 -.762E+03 -.190E+02 0.897E+01 0.790E+03 0.175E+02 -.178E+01 -.282E+02 -.303E-02 0.136E-02 0.362E-02 0.356E+02 0.588E+01 -.109E+04 -.568E+02 0.987E+01 0.112E+04 0.211E+02 -.157E+02 -.283E+02 -.337E-02 -.416E-02 -.257E-02 0.250E+01 0.168E+00 -.781E+03 0.142E+02 0.274E+01 0.807E+03 -.168E+02 -.290E+01 -.268E+02 -.397E-02 0.683E-03 -.131E-02 -.343E+02 0.962E+01 -.108E+04 0.559E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.364E-02 -.870E-03 -.193E-02 0.250E+01 0.168E+00 -.781E+03 0.142E+02 0.274E+01 0.807E+03 -.168E+02 -.290E+01 -.268E+02 -.397E-02 0.683E-03 -.131E-02 -.343E+02 0.962E+01 -.108E+04 0.559E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.364E-02 -.870E-03 -.193E-02 -.354E+02 -.250E+02 -.110E+04 0.640E+02 0.251E+02 0.107E+04 -.286E+02 -.202E+00 0.309E+02 -.892E-02 0.518E-02 -.545E-02 0.515E+01 -.753E+01 -.395E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.332E-02 0.931E-03 0.373E-02 -.354E+02 -.250E+02 -.110E+04 0.640E+02 0.251E+02 0.107E+04 -.286E+02 -.202E+00 0.309E+02 -.892E-02 0.518E-02 -.545E-02 0.515E+01 -.753E+01 -.395E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.332E-02 0.931E-03 0.373E-02 0.120E+02 -.532E+02 -.236E+02 -.140E+02 0.596E+02 0.287E+02 0.204E+01 -.636E+01 -.501E+01 0.777E-04 0.432E-04 0.114E-02 0.178E+01 0.125E+02 0.174E+03 0.338E-01 -.155E+02 -.178E+03 -.178E+01 0.291E+01 0.455E+01 0.123E-03 -.139E-03 -.261E-03 0.120E+02 -.532E+02 -.236E+02 -.140E+02 0.596E+02 0.287E+02 0.204E+01 -.636E+01 -.501E+01 0.777E-04 0.432E-04 0.114E-02 0.178E+01 0.125E+02 0.174E+03 0.338E-01 -.155E+02 -.178E+03 -.178E+01 0.291E+01 0.455E+01 0.123E-03 -.139E-03 -.261E-03 -.483E+02 0.301E+02 -.678E+01 0.544E+02 -.345E+02 0.103E+02 -.603E+01 0.438E+01 -.352E+01 -.237E-04 0.565E-04 0.102E-02 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.140E+03 0.537E+01 -.508E+01 0.237E+01 -.542E-04 0.195E-04 -.260E-03 -.483E+02 0.301E+02 -.678E+01 0.544E+02 -.345E+02 0.103E+02 -.603E+01 0.438E+01 -.352E+01 -.237E-04 0.565E-04 0.102E-02 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.140E+03 0.537E+01 -.508E+01 0.237E+01 -.542E-04 0.195E-04 -.260E-03 0.566E+02 0.494E+02 0.603E+02 -.626E+02 -.542E+02 -.635E+02 0.597E+01 0.485E+01 0.318E+01 0.772E-04 -.323E-03 0.950E-03 -.350E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.436E+00 -.137E-03 -.781E-04 -.276E-03 0.566E+02 0.494E+02 0.603E+02 -.626E+02 -.542E+02 -.635E+02 0.597E+01 0.485E+01 0.318E+01 0.772E-04 -.323E-03 0.950E-03 -.350E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.611E+01 -.380E+01 -.436E+00 -.137E-03 -.781E-04 -.276E-03 0.259E+02 -.600E+02 0.216E+02 -.289E+02 0.676E+02 -.221E+02 0.287E+01 -.749E+01 0.496E+00 0.455E-04 0.591E-04 0.109E-02 -.961E+01 0.234E+02 0.190E+03 0.103E+02 -.290E+02 -.195E+03 -.666E+00 0.557E+01 0.466E+01 0.537E-04 0.237E-03 -.405E-03 0.259E+02 -.600E+02 0.216E+02 -.289E+02 0.676E+02 -.221E+02 0.287E+01 -.749E+01 0.496E+00 0.455E-04 0.591E-04 0.109E-02 -.961E+01 0.234E+02 0.190E+03 0.103E+02 -.290E+02 -.195E+03 -.666E+00 0.557E+01 0.466E+01 0.537E-04 0.237E-03 -.405E-03 -.692E+02 -.169E+02 0.716E+02 0.766E+02 0.180E+02 -.744E+02 -.739E+01 -.107E+01 0.284E+01 -.191E-03 0.954E-04 0.675E-03 -.100E+00 -.268E+01 0.160E+03 -.311E+01 0.321E+01 -.165E+03 0.323E+01 -.531E+00 0.459E+01 -.171E-03 0.467E-04 -.365E-03 -.692E+02 -.169E+02 0.716E+02 0.766E+02 0.180E+02 -.744E+02 -.739E+01 -.107E+01 0.284E+01 -.191E-03 0.954E-04 0.675E-03 -.100E+00 -.268E+01 0.160E+03 -.311E+01 0.321E+01 -.165E+03 0.323E+01 -.531E+00 0.459E+01 -.171E-03 0.467E-04 -.365E-03 0.295E+02 0.275E+02 0.818E+02 -.317E+02 -.314E+02 -.856E+02 0.216E+01 0.392E+01 0.381E+01 -.876E-05 0.135E-03 0.303E-03 -.604E+02 -.341E+02 0.114E+03 0.673E+02 0.381E+02 -.115E+03 -.687E+01 -.394E+01 0.163E+01 0.319E-03 0.136E-03 0.224E-03 0.295E+02 0.275E+02 0.818E+02 -.317E+02 -.314E+02 -.856E+02 0.216E+01 0.392E+01 0.381E+01 -.876E-05 0.135E-03 0.303E-03 -.604E+02 -.341E+02 0.114E+03 0.673E+02 0.381E+02 -.115E+03 -.687E+01 -.394E+01 0.163E+01 0.319E-03 0.136E-03 0.224E-03 0.299E+01 -.209E+02 -.409E+02 -.417E+01 0.253E+02 0.352E+02 0.120E+01 -.427E+01 0.572E+01 -.172E-03 0.127E-03 0.693E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.281E+00 0.710E+01 0.264E+01 0.106E-05 -.232E-03 -.104E-03 0.299E+01 -.209E+02 -.409E+02 -.417E+01 0.253E+02 0.352E+02 0.120E+01 -.427E+01 0.572E+01 -.172E-03 0.127E-03 0.693E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.281E+00 0.710E+01 0.264E+01 0.106E-05 -.232E-03 -.104E-03 -.490E+02 0.137E+02 -.105E+03 0.552E+02 -.177E+02 0.104E+03 -.620E+01 0.399E+01 0.138E+01 0.154E-03 -.354E-04 0.354E-03 -.510E+02 -.209E+02 -.150E+03 0.573E+02 0.234E+02 0.147E+03 -.634E+01 -.253E+01 0.305E+01 0.224E-03 -.208E-03 -.199E-03 -.490E+02 0.137E+02 -.105E+03 0.552E+02 -.177E+02 0.104E+03 -.620E+01 0.399E+01 0.138E+01 0.154E-03 -.354E-04 0.354E-03 -.510E+02 -.209E+02 -.150E+03 0.573E+02 0.234E+02 0.147E+03 -.634E+01 -.253E+01 0.305E+01 0.224E-03 -.208E-03 -.199E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.402E+01 0.149E+01 0.293E-03 0.247E-03 0.354E-03 0.510E+02 -.174E+02 -.147E+03 -.574E+02 0.197E+02 0.143E+03 0.643E+01 -.232E+01 0.320E+01 0.199E-03 -.167E-03 0.138E-03 0.476E+02 0.156E+02 -.106E+03 -.536E+02 -.196E+02 0.104E+03 0.599E+01 0.402E+01 0.149E+01 0.293E-03 0.247E-03 0.354E-03 0.510E+02 -.174E+02 -.147E+03 -.574E+02 0.197E+02 0.143E+03 0.643E+01 -.232E+01 0.320E+01 0.199E-03 -.167E-03 0.138E-03 -.304E+01 -.136E+02 -.462E+02 0.414E+01 0.174E+02 0.410E+02 -.113E+01 -.376E+01 0.529E+01 -.203E-03 -.315E-03 0.841E-03 -.134E+02 0.663E+02 -.154E+03 0.135E+02 -.739E+02 0.152E+03 -.107E+00 0.752E+01 0.206E+01 -.262E-03 0.282E-03 -.446E-04 -.304E+01 -.136E+02 -.462E+02 0.414E+01 0.174E+02 0.410E+02 -.113E+01 -.376E+01 0.529E+01 -.203E-03 -.315E-03 0.841E-03 -.134E+02 0.663E+02 -.154E+03 0.135E+02 -.739E+02 0.152E+03 -.107E+00 0.752E+01 0.206E+01 -.262E-03 0.282E-03 -.446E-04 0.531E+02 -.618E+02 -.204E+03 -.586E+02 0.680E+02 0.206E+03 0.545E+01 -.624E+01 -.147E+01 0.875E-05 -.268E-03 -.792E-03 0.390E+02 0.112E+02 -.318E+01 -.456E+02 -.128E+02 -.929E+00 0.666E+01 0.160E+01 0.408E+01 0.158E-04 0.175E-03 0.103E-02 0.531E+02 -.618E+02 -.204E+03 -.586E+02 0.680E+02 0.206E+03 0.545E+01 -.624E+01 -.147E+01 0.875E-05 -.268E-03 -.792E-03 0.390E+02 0.112E+02 -.318E+01 -.456E+02 -.128E+02 -.929E+00 0.666E+01 0.160E+01 0.408E+01 0.158E-04 0.175E-03 0.103E-02 0.187E+01 0.518E+02 -.248E+03 -.208E+01 -.573E+02 0.254E+03 0.195E+00 0.558E+01 -.633E+01 -.326E-03 0.146E-03 -.678E-03 -.333E+02 0.219E+02 -.572E+01 0.396E+02 -.245E+02 0.181E+01 -.632E+01 0.266E+01 0.389E+01 -.363E-04 -.169E-04 0.911E-03 0.187E+01 0.518E+02 -.248E+03 -.208E+01 -.573E+02 0.254E+03 0.195E+00 0.558E+01 -.633E+01 -.326E-03 0.146E-03 -.678E-03 -.333E+02 0.219E+02 -.572E+01 0.396E+02 -.245E+02 0.181E+01 -.632E+01 0.266E+01 0.389E+01 -.363E-04 -.169E-04 0.911E-03 ----------------------------------------------------------------------------------------------- 0.391E+01 0.309E+02 0.152E+03 0.540E-12 -.327E-12 -.492E-12 -.391E+01 -.309E+02 -.152E+03 0.460E-02 -.599E-02 0.708E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16852 -0.14649 15.14148 -0.006801 -0.014944 -0.008762 3.43672 4.80380 15.14148 -0.006801 -0.014944 -0.008762 6.91096 9.14098 21.21976 -0.008275 -0.022273 0.003180 3.30573 4.19068 21.21976 -0.008275 -0.022273 0.003180 3.22462 8.19588 19.01179 -0.026908 0.007863 -0.089903 3.87939 1.50277 12.64441 0.008541 0.060098 0.039146 6.82986 3.24559 19.01179 -0.026908 0.007863 -0.089903 0.27415 6.45307 12.64441 0.008541 0.060098 0.039146 0.85730 2.44565 18.79307 -0.018941 0.052126 0.019943 6.38720 7.38391 12.31055 -0.027513 -0.000996 -0.011069 4.46253 7.39594 18.79307 -0.018941 0.052126 0.019943 2.78196 2.43362 12.31055 -0.027513 -0.000996 -0.011069 3.29441 8.72545 20.48994 0.026734 0.018937 -0.003356 3.97652 0.34222 11.79653 0.000828 -0.085909 -0.040829 6.89965 3.77516 20.48994 0.026734 0.018937 -0.003356 0.37128 5.29252 11.79653 0.000828 -0.085909 -0.040829 3.11676 9.35833 18.15694 0.033634 -0.047203 0.046386 3.62904 0.99290 14.11587 -0.022238 -0.018588 0.006296 6.72200 4.40804 18.15694 0.033634 -0.047203 0.046386 0.02380 5.94319 14.11587 -0.022238 -0.018588 0.006296 2.05225 7.29361 18.92747 -0.010484 -0.022129 0.003531 5.17651 2.27646 12.72331 0.064188 0.023576 0.014471 5.65749 2.34332 18.92747 -0.010484 -0.022129 0.003531 1.57128 7.22675 12.72331 0.064188 0.023576 0.014471 1.15921 0.62452 16.57600 0.007861 -0.015356 -0.016942 5.47388 8.76433 14.21187 -0.043974 0.081730 0.055699 4.76444 5.57482 16.57600 0.007861 -0.015356 -0.016942 1.86865 3.81403 14.21187 -0.043974 0.081730 0.055699 1.89202 5.10813 16.65062 -0.009587 -0.039130 -0.010528 4.93501 4.61971 13.86716 -0.006435 0.014690 0.016054 5.49725 0.15783 16.65062 -0.009587 -0.039130 -0.010528 1.32977 9.57000 13.86716 -0.006435 0.014690 0.016054 0.56423 7.73141 15.88265 0.015706 0.018929 0.042574 6.73469 1.87887 14.67703 -0.034030 -0.015261 -0.006396 4.16946 2.78112 15.88265 0.015706 0.018929 0.042574 3.12946 6.82917 14.67703 -0.034030 -0.015261 -0.006396 1.23928 0.57964 20.65801 0.016325 -0.037048 0.042908 1.20891 7.86941 21.99000 -0.002947 0.003249 -0.000485 4.84451 5.52994 20.65801 0.016325 -0.037048 0.042908 4.81415 2.91912 21.99000 -0.002947 0.003249 -0.000485 1.73214 5.50753 20.73928 -0.020304 -0.008664 -0.049480 1.80523 2.92051 21.97593 -0.024638 0.047367 -0.009726 5.33737 0.55724 20.73928 -0.020304 -0.008664 -0.049480 5.41047 7.87080 21.97593 -0.024638 0.047367 -0.009726 3.36180 5.14957 23.13848 -0.003212 -0.030437 0.026989 3.27836 3.39476 19.38324 0.010771 -0.002334 0.002474 6.96704 0.19927 23.13848 -0.003212 -0.030437 0.026989 6.88360 8.34505 19.38324 0.010771 -0.002334 0.002474 0.93400 1.35580 17.17742 0.002523 0.009066 0.009539 5.80727 8.23142 13.38017 0.039783 -0.051844 -0.053275 4.53924 6.30609 17.17742 0.002523 0.009066 0.009539 2.20203 3.28112 13.38017 0.039783 -0.051844 -0.053275 1.86953 0.11638 17.01428 0.008093 0.001521 -0.005590 4.79423 9.41622 13.90035 0.013592 -0.006967 0.013758 5.47477 5.06667 17.01428 0.008093 0.001521 -0.005590 1.18900 4.46592 13.90035 0.013592 -0.006967 0.013758 1.17988 4.55451 16.27605 0.009859 0.006298 -0.002355 5.79184 5.13628 13.92057 -0.016182 -0.024126 -0.013933 4.78512 9.50481 16.27605 0.009859 0.006298 -0.002355 2.18661 0.18599 13.92057 -0.016182 -0.024126 -0.013933 1.52495 6.01965 16.57916 -0.012675 0.035299 0.001688 5.04146 3.84734 13.23788 0.016094 0.016465 0.007451 5.13018 1.06935 16.57916 -0.012675 0.035299 0.001688 1.43622 8.79764 13.23788 0.016094 0.016465 0.007451 1.47574 7.85876 15.52853 0.003775 -0.001251 -0.001167 6.13590 1.98940 13.82779 0.003660 -0.001485 0.007718 5.08098 2.90846 15.52853 0.003775 -0.001251 -0.001167 2.53067 6.93969 13.82779 0.003660 -0.001485 0.007718 0.21225 7.03771 15.19015 -0.000510 -0.021176 -0.029197 0.35676 2.35773 14.46877 0.032700 0.012358 -0.004627 3.81748 2.08741 15.19015 -0.000510 -0.021176 -0.029197 3.96200 7.30803 14.46877 0.032700 0.012358 -0.004627 1.08069 1.16932 19.85958 0.011530 0.036498 -0.036079 1.18072 6.94116 21.63117 -0.017397 0.005900 0.000578 4.68593 6.11961 19.85958 0.011530 0.036498 -0.036079 4.78595 1.99087 21.63117 -0.017397 0.005900 0.000578 2.06003 0.04939 20.46164 -0.019465 0.021208 0.003690 2.05310 8.19727 21.56985 -0.007188 -0.012691 -0.007744 5.66526 4.99969 20.46164 -0.019465 0.021208 0.003690 5.65833 3.24697 21.56985 -0.007188 -0.012691 -0.007744 0.92257 4.96096 20.52641 0.015211 0.016969 0.020183 0.95937 3.21834 21.54222 0.024942 -0.013716 0.025006 4.52781 0.01066 20.52641 0.015211 0.016969 0.020183 4.56461 8.16863 21.54222 0.024942 -0.013716 0.025006 1.89861 6.09497 19.92059 -0.009736 0.005120 0.029856 1.81480 1.96965 21.70030 0.007527 -0.032794 -0.008665 5.50384 1.14468 19.92059 -0.009736 0.005120 0.029856 5.42003 6.91995 21.70030 0.007527 -0.032794 -0.008665 2.71969 5.85608 23.32880 -0.000551 0.000024 -0.016357 2.45942 3.18860 18.87541 -0.008848 -0.001761 0.001952 6.32493 0.90579 23.32880 -0.000551 0.000024 -0.016357 6.06465 8.13890 18.87541 -0.008848 -0.001761 0.001952 -0.28896 -0.43014 23.87948 -0.014585 0.029227 -0.021781 0.46050 8.00618 18.89254 -0.000452 0.003564 0.007177 3.31628 4.52015 23.87948 -0.014585 0.029227 -0.021781 4.06573 3.05588 18.89254 -0.000452 0.003564 0.007177 ----------------------------------------------------------------------------------- total drift: 0.000578 -0.000255 -0.002912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8027565844 eV energy without entropy= -504.8027565843 energy(sigma->0) = -504.80275658 d Force = 0.1164673E-02[-0.342E-03, 0.267E-02] d Energy = 0.1227769E-02-0.631E-04 d Force =-0.3951991E+02[-0.395E+02,-0.396E+02] d Ewald =-0.3951990E+02-0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1573881E-02 (-0.1318734E+00) number of electron 320.0000020 magnetization augmentation part 24.2905758 magnetization free energy = -0.499470443722E+03 energy without entropy= -0.499470443722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2605509E-02 (-0.2820161E-02) number of electron 320.0000020 magnetization augmentation part 24.2908023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 0.9102 free energy = -0.499473049231E+03 energy without entropy= -0.499473049231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1307945E-03 (-0.5804486E-04) number of electron 320.0000020 magnetization augmentation part 24.2909451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 0.9506 1.9499 free energy = -0.499472918437E+03 energy without entropy= -0.499472918436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3157991E-05 (-0.6659483E-04) number of electron 320.0000020 magnetization augmentation part 24.2908926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.1116 0.9243 0.9243 free energy = -0.499472915279E+03 energy without entropy= -0.499472915278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8884432E-05 (-0.1427475E-04) number of electron 320.0000020 magnetization augmentation part 24.2908140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.4306 0.8560 1.0215 1.0215 free energy = -0.499472906394E+03 energy without entropy= -0.499472906394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5201648E-05 (-0.2185818E-05) number of electron 320.0000020 magnetization augmentation part 24.2908140 magnetization free energy = -0.499472911596E+03 energy without entropy= -0.499472911596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6444 2 -41.6444 3 -44.6455 4 -44.6455 5-100.1039 6 -96.0407 7-100.1039 8 -96.0407 9 -79.8702 10 -75.7047 11 -79.8702 12 -75.7047 13 -80.2139 14 -75.3182 15 -80.2139 16 -75.3182 17 -79.4353 18 -76.1775 19 -79.4353 20 -76.1775 21 -79.7792 22 -75.9475 23 -79.7792 24 -75.9475 25 -78.5527 26 -77.1189 27 -78.5527 28 -77.1189 29 -78.5034 30 -76.6328 31 -78.5034 32 -76.6328 33 -77.5652 34 -77.3146 35 -77.5652 36 -77.3146 37 -80.7829 38 -80.7457 39 -80.7829 40 -80.7457 41 -80.7457 42 -80.5824 43 -80.7457 44 -80.5824 45 -81.6557 46 -79.9111 47 -81.6557 48 -79.9111 49 -42.4986 50 -39.4071 51 -42.4986 52 -39.4071 53 -42.3228 54 -40.5583 55 -42.3228 56 -40.5583 57 -42.3401 58 -39.8407 59 -42.3401 60 -39.8407 61 -42.0344 62 -39.7597 63 -42.0344 64 -39.7597 65 -41.3891 66 -39.6779 67 -41.3891 68 -39.6779 69 -40.0465 70 -41.0505 71 -40.0465 72 -41.0505 73 -43.7816 74 -44.1783 75 -43.7816 76 -44.1783 77 -44.1443 78 -44.1535 79 -44.1443 80 -44.1535 81 -44.0894 82 -44.0744 83 -44.0894 84 -44.0744 85 -43.4976 86 -44.0824 87 -43.4976 88 -44.0824 89 -45.4860 90 -43.3102 91 -45.4860 92 -43.3102 93 -45.4799 94 -43.2498 95 -45.4799 96 -43.2498 E-fermi : -1.7106 XC(G=0): -4.2330 alpha+bet : -3.1374 Fermi energy: -1.7106288137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5515 2.00000 2 -28.5333 2.00000 3 -26.3534 2.00000 4 -26.3435 2.00000 5 -25.7432 2.00000 6 -25.6478 2.00000 7 -25.5486 2.00000 8 -25.4644 2.00000 9 -25.4425 2.00000 10 -25.2115 2.00000 11 -25.0935 2.00000 12 -25.0435 2.00000 13 -24.6390 2.00000 14 -24.6300 2.00000 15 -24.4668 2.00000 16 -24.4449 2.00000 17 -24.4094 2.00000 18 -24.3905 2.00000 19 -24.3452 2.00000 20 -24.3295 2.00000 21 -24.1742 2.00000 22 -24.0752 2.00000 23 -23.3372 2.00000 24 -23.3099 2.00000 25 -23.2180 2.00000 26 -23.2131 2.00000 27 -22.1984 2.00000 28 -22.1978 2.00000 29 -21.8440 2.00000 30 -21.8377 2.00000 31 -21.6577 2.00000 32 -21.5770 2.00000 33 -21.2965 2.00000 34 -21.1856 2.00000 35 -20.4010 2.00000 36 -20.3395 2.00000 37 -20.3021 2.00000 38 -20.2739 2.00000 39 -20.1223 2.00000 40 -20.0445 2.00000 41 -14.8574 2.00000 42 -14.4711 2.00000 43 -14.2070 2.00000 44 -14.1823 2.00000 45 -13.8793 2.00000 46 -13.7581 2.00000 47 -13.4947 2.00000 48 -13.1638 2.00000 49 -12.9721 2.00000 50 -12.8470 2.00000 51 -12.8408 2.00000 52 -12.8406 2.00000 53 -12.6228 2.00000 54 -12.5923 2.00000 55 -12.0681 2.00000 56 -11.8745 2.00000 57 -11.8103 2.00000 58 -11.6631 2.00000 59 -11.6105 2.00000 60 -11.3409 2.00000 61 -11.3179 2.00000 62 -11.2440 2.00000 63 -11.0685 2.00000 64 -10.9299 2.00000 65 -10.8289 2.00000 66 -10.7388 2.00000 67 -10.7208 2.00000 68 -10.7041 2.00000 69 -10.6012 2.00000 70 -10.5043 2.00000 71 -10.4084 2.00000 72 -10.2733 2.00000 73 -10.2016 2.00000 74 -10.0689 2.00000 75 -10.0468 2.00000 76 -10.0454 2.00000 77 -9.9940 2.00000 78 -9.7828 2.00000 79 -9.7644 2.00000 80 -9.7577 2.00000 81 -9.7343 2.00000 82 -9.6384 2.00000 83 -9.6101 2.00000 84 -9.4879 2.00000 85 -9.1784 2.00000 86 -8.8957 2.00000 87 -8.7419 2.00000 88 -8.6930 2.00000 89 -8.5360 2.00000 90 -8.4924 2.00000 91 -8.4917 2.00000 92 -8.3789 2.00000 93 -8.3722 2.00000 94 -8.3284 2.00000 95 -8.2349 2.00000 96 -8.1942 2.00000 97 -8.1178 2.00000 98 -8.1050 2.00000 99 -7.9984 2.00000 100 -7.9864 2.00000 101 -7.9248 2.00000 102 -7.9243 2.00000 103 -7.9169 2.00000 104 -7.8581 2.00000 105 -7.8415 2.00000 106 -7.8400 2.00000 107 -7.7775 2.00000 108 -7.7613 2.00000 109 -7.7424 2.00000 110 -7.5439 2.00000 111 -7.5433 2.00000 112 -7.5054 2.00000 113 -7.4794 2.00000 114 -7.3247 2.00000 115 -7.1601 2.00000 116 -6.9600 2.00000 117 -6.8030 2.00000 118 -6.7927 2.00000 119 -6.7906 2.00000 120 -6.7374 2.00000 121 -6.7173 2.00000 122 -6.6870 2.00000 123 -6.5078 2.00000 124 -6.5037 2.00000 125 -6.3541 2.00000 126 -6.3393 2.00000 127 -6.2577 2.00000 128 -6.2537 2.00000 129 -6.2019 2.00000 130 -6.0679 2.00000 131 -6.0579 2.00000 132 -5.9994 2.00000 133 -5.3987 2.00000 134 -5.3594 2.00000 135 -5.3557 2.00000 136 -5.2450 2.00000 137 -5.0783 2.00000 138 -5.0143 2.00000 139 -4.8816 2.00000 140 -4.7747 2.00000 141 -4.5346 2.00000 142 -4.5043 2.00000 143 -4.4488 2.00000 144 -4.2961 2.00000 145 -4.2795 2.00000 146 -4.1781 2.00000 147 -3.9438 2.00000 148 -3.9216 2.00000 149 -3.8197 2.00000 150 -3.8100 2.00000 151 -3.7105 2.00000 152 -3.6959 2.00000 153 -3.5497 2.00000 154 -3.4279 2.00000 155 -2.4732 2.00000 156 -2.4161 2.00000 157 -2.2637 2.00000 158 -2.1603 2.00000 159 -1.9573 2.00000 160 -1.9323 2.00000 161 -1.4935 0.00000 162 -0.2642 0.00000 163 0.0018 0.00000 164 0.3876 0.00000 165 1.0157 0.00000 166 1.2495 0.00000 167 1.5581 0.00000 168 1.8373 0.00000 169 1.9489 0.00000 170 1.9796 0.00000 171 1.9968 0.00000 172 2.2746 0.00000 173 2.4577 0.00000 174 2.4829 0.00000 175 2.6726 0.00000 176 2.7327 0.00000 177 2.8626 0.00000 178 2.9329 0.00000 179 2.9646 0.00000 180 3.0007 0.00000 181 3.0263 0.00000 182 3.1676 0.00000 183 3.2249 0.00000 184 3.2936 0.00000 185 3.4291 0.00000 186 3.4437 0.00000 187 3.5186 0.00000 188 3.7219 0.00000 189 3.7434 0.00000 190 3.7941 0.00000 191 3.8132 0.00000 192 3.9289 0.00000 193 4.1022 0.00000 194 4.1146 0.00000 195 4.1480 0.00000 196 4.2006 0.00000 197 4.2547 0.00000 198 4.4524 0.00000 199 4.5030 0.00000 200 4.5674 0.00000 201 4.7236 0.00000 202 4.9959 0.00000 203 5.0158 0.00000 204 5.0531 0.00000 205 5.1515 0.00000 206 5.2207 0.00000 207 5.2455 0.00000 208 5.2887 0.00000 209 5.3257 0.00000 210 5.3506 0.00000 211 5.4483 0.00000 212 5.4976 0.00000 213 5.5288 0.00000 214 5.5745 0.00000 215 5.6339 0.00000 216 5.6542 0.00000 217 5.7436 0.00000 218 5.7901 0.00000 219 5.7994 0.00000 220 5.8352 0.00000 221 5.8730 0.00000 222 5.9521 0.00000 223 5.9695 0.00000 224 6.0563 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5449 2.00000 2 -28.5357 2.00000 3 -26.3505 2.00000 4 -26.3455 2.00000 5 -25.7248 2.00000 6 -25.6792 2.00000 7 -25.5238 2.00000 8 -25.4835 2.00000 9 -25.3964 2.00000 10 -25.2817 2.00000 11 -25.0854 2.00000 12 -25.0613 2.00000 13 -24.6915 2.00000 14 -24.6793 2.00000 15 -24.4607 2.00000 16 -24.4558 2.00000 17 -24.4496 2.00000 18 -24.4410 2.00000 19 -24.2356 2.00000 20 -24.2043 2.00000 21 -24.1516 2.00000 22 -24.0760 2.00000 23 -23.3326 2.00000 24 -23.3191 2.00000 25 -23.2156 2.00000 26 -23.2134 2.00000 27 -22.1951 2.00000 28 -22.1945 2.00000 29 -21.8754 2.00000 30 -21.8751 2.00000 31 -21.6100 2.00000 32 -21.5701 2.00000 33 -21.2610 2.00000 34 -21.2081 2.00000 35 -20.3819 2.00000 36 -20.3468 2.00000 37 -20.3078 2.00000 38 -20.2977 2.00000 39 -20.0970 2.00000 40 -20.0585 2.00000 41 -14.8293 2.00000 42 -14.6557 2.00000 43 -14.2011 2.00000 44 -14.1882 2.00000 45 -13.8861 2.00000 46 -13.8104 2.00000 47 -13.3537 2.00000 48 -13.2767 2.00000 49 -13.1022 2.00000 50 -13.0609 2.00000 51 -12.8010 2.00000 52 -12.7748 2.00000 53 -12.5845 2.00000 54 -12.5271 2.00000 55 -11.9896 2.00000 56 -11.9495 2.00000 57 -11.6236 2.00000 58 -11.5427 2.00000 59 -11.5200 2.00000 60 -11.2976 2.00000 61 -11.2730 2.00000 62 -11.2642 2.00000 63 -11.0130 2.00000 64 -10.9297 2.00000 65 -10.8300 2.00000 66 -10.7835 2.00000 67 -10.7727 2.00000 68 -10.6607 2.00000 69 -10.5781 2.00000 70 -10.5017 2.00000 71 -10.3077 2.00000 72 -10.2449 2.00000 73 -10.1356 2.00000 74 -10.1010 2.00000 75 -10.0643 2.00000 76 -10.0136 2.00000 77 -9.9906 2.00000 78 -9.9845 2.00000 79 -9.7567 2.00000 80 -9.7500 2.00000 81 -9.7148 2.00000 82 -9.6078 2.00000 83 -9.5555 2.00000 84 -9.4567 2.00000 85 -9.1334 2.00000 86 -8.8967 2.00000 87 -8.8271 2.00000 88 -8.7222 2.00000 89 -8.5932 2.00000 90 -8.5595 2.00000 91 -8.4004 2.00000 92 -8.3721 2.00000 93 -8.3374 2.00000 94 -8.3039 2.00000 95 -8.2343 2.00000 96 -8.1575 2.00000 97 -8.1247 2.00000 98 -8.1164 2.00000 99 -8.0745 2.00000 100 -8.0501 2.00000 101 -8.0318 2.00000 102 -7.9929 2.00000 103 -7.9569 2.00000 104 -7.8508 2.00000 105 -7.8334 2.00000 106 -7.7813 2.00000 107 -7.7610 2.00000 108 -7.7224 2.00000 109 -7.6742 2.00000 110 -7.5541 2.00000 111 -7.5248 2.00000 112 -7.5220 2.00000 113 -7.4799 2.00000 114 -7.4773 2.00000 115 -7.0916 2.00000 116 -7.0431 2.00000 117 -6.8323 2.00000 118 -6.8270 2.00000 119 -6.7506 2.00000 120 -6.7289 2.00000 121 -6.7139 2.00000 122 -6.6690 2.00000 123 -6.4363 2.00000 124 -6.4178 2.00000 125 -6.3613 2.00000 126 -6.3482 2.00000 127 -6.2993 2.00000 128 -6.2274 2.00000 129 -6.2021 2.00000 130 -6.1721 2.00000 131 -6.1099 2.00000 132 -6.0851 2.00000 133 -5.4281 2.00000 134 -5.3998 2.00000 135 -5.3308 2.00000 136 -5.2541 2.00000 137 -5.0484 2.00000 138 -5.0117 2.00000 139 -4.8595 2.00000 140 -4.8141 2.00000 141 -4.5268 2.00000 142 -4.5203 2.00000 143 -4.3853 2.00000 144 -4.3249 2.00000 145 -4.2883 2.00000 146 -4.2519 2.00000 147 -3.9572 2.00000 148 -3.9510 2.00000 149 -3.8012 2.00000 150 -3.7811 2.00000 151 -3.7146 2.00000 152 -3.7135 2.00000 153 -3.5094 2.00000 154 -3.4483 2.00000 155 -2.4456 2.00000 156 -2.4185 2.00000 157 -2.2347 2.00000 158 -2.1836 2.00000 159 -1.9578 2.00000 160 -1.9459 2.00000 161 -1.1437 0.00000 162 -0.4319 0.00000 163 0.3455 0.00000 164 0.5067 0.00000 165 0.7265 0.00000 166 1.2070 0.00000 167 1.4675 0.00000 168 1.6669 0.00000 169 1.8330 0.00000 170 1.8577 0.00000 171 2.1742 0.00000 172 2.3437 0.00000 173 2.4684 0.00000 174 2.4729 0.00000 175 2.5807 0.00000 176 2.7066 0.00000 177 2.8055 0.00000 178 2.8894 0.00000 179 3.0711 0.00000 180 3.0740 0.00000 181 3.1103 0.00000 182 3.1548 0.00000 183 3.2952 0.00000 184 3.3667 0.00000 185 3.3891 0.00000 186 3.4757 0.00000 187 3.5220 0.00000 188 3.6227 0.00000 189 3.7859 0.00000 190 3.8246 0.00000 191 3.9130 0.00000 192 4.0166 0.00000 193 4.2024 0.00000 194 4.2561 0.00000 195 4.3222 0.00000 196 4.3637 0.00000 197 4.4022 0.00000 198 4.5138 0.00000 199 4.6135 0.00000 200 4.6268 0.00000 201 4.7860 0.00000 202 4.8080 0.00000 203 4.8696 0.00000 204 4.9961 0.00000 205 5.0320 0.00000 206 5.0933 0.00000 207 5.1382 0.00000 208 5.2235 0.00000 209 5.2790 0.00000 210 5.3898 0.00000 211 5.4190 0.00000 212 5.4502 0.00000 213 5.5515 0.00000 214 5.5702 0.00000 215 5.6510 0.00000 216 5.6686 0.00000 217 5.7331 0.00000 218 5.7753 0.00000 219 5.8032 0.00000 220 5.8203 0.00000 221 5.9048 0.00000 222 5.9310 0.00000 223 6.0229 0.00000 224 6.0317 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5425 2.00000 2 -28.5425 2.00000 3 -26.3484 2.00000 4 -26.3484 2.00000 5 -25.6909 2.00000 6 -25.6909 2.00000 7 -25.5627 2.00000 8 -25.5627 2.00000 9 -25.2460 2.00000 10 -25.2460 2.00000 11 -25.1036 2.00000 12 -25.1036 2.00000 13 -24.6327 2.00000 14 -24.6327 2.00000 15 -24.4559 2.00000 16 -24.4559 2.00000 17 -24.3996 2.00000 18 -24.3996 2.00000 19 -24.3376 2.00000 20 -24.3376 2.00000 21 -24.1208 2.00000 22 -24.1208 2.00000 23 -23.3242 2.00000 24 -23.3242 2.00000 25 -23.2155 2.00000 26 -23.2155 2.00000 27 -22.1981 2.00000 28 -22.1981 2.00000 29 -21.8421 2.00000 30 -21.8421 2.00000 31 -21.6157 2.00000 32 -21.6157 2.00000 33 -21.2450 2.00000 34 -21.2450 2.00000 35 -20.3665 2.00000 36 -20.3665 2.00000 37 -20.2872 2.00000 38 -20.2872 2.00000 39 -20.0842 2.00000 40 -20.0842 2.00000 41 -14.7147 2.00000 42 -14.7147 2.00000 43 -14.1943 2.00000 44 -14.1943 2.00000 45 -13.6473 2.00000 46 -13.6473 2.00000 47 -13.4682 2.00000 48 -13.4682 2.00000 49 -12.9257 2.00000 50 -12.9257 2.00000 51 -12.8174 2.00000 52 -12.8174 2.00000 53 -12.6514 2.00000 54 -12.6514 2.00000 55 -11.9284 2.00000 56 -11.9284 2.00000 57 -11.6756 2.00000 58 -11.6756 2.00000 59 -11.5074 2.00000 60 -11.5074 2.00000 61 -11.3038 2.00000 62 -11.3038 2.00000 63 -10.9661 2.00000 64 -10.9661 2.00000 65 -10.8080 2.00000 66 -10.8080 2.00000 67 -10.7598 2.00000 68 -10.7598 2.00000 69 -10.5765 2.00000 70 -10.5765 2.00000 71 -10.3222 2.00000 72 -10.3222 2.00000 73 -10.1146 2.00000 74 -10.1146 2.00000 75 -10.0347 2.00000 76 -10.0347 2.00000 77 -9.8607 2.00000 78 -9.8607 2.00000 79 -9.7528 2.00000 80 -9.7528 2.00000 81 -9.6962 2.00000 82 -9.6962 2.00000 83 -9.5768 2.00000 84 -9.5768 2.00000 85 -8.9991 2.00000 86 -8.9991 2.00000 87 -8.7164 2.00000 88 -8.7164 2.00000 89 -8.5236 2.00000 90 -8.5236 2.00000 91 -8.4680 2.00000 92 -8.4680 2.00000 93 -8.3359 2.00000 94 -8.3359 2.00000 95 -8.1824 2.00000 96 -8.1824 2.00000 97 -8.1216 2.00000 98 -8.1216 2.00000 99 -8.0391 2.00000 100 -8.0391 2.00000 101 -7.9763 2.00000 102 -7.9763 2.00000 103 -7.8691 2.00000 104 -7.8691 2.00000 105 -7.7826 2.00000 106 -7.7826 2.00000 107 -7.7498 2.00000 108 -7.7498 2.00000 109 -7.5821 2.00000 110 -7.5821 2.00000 111 -7.5063 2.00000 112 -7.5063 2.00000 113 -7.4774 2.00000 114 -7.4774 2.00000 115 -7.1080 2.00000 116 -7.1080 2.00000 117 -6.8841 2.00000 118 -6.8841 2.00000 119 -6.7188 2.00000 120 -6.7188 2.00000 121 -6.6964 2.00000 122 -6.6964 2.00000 123 -6.4546 2.00000 124 -6.4546 2.00000 125 -6.3319 2.00000 126 -6.3319 2.00000 127 -6.2312 2.00000 128 -6.2312 2.00000 129 -6.1688 2.00000 130 -6.1688 2.00000 131 -6.0348 2.00000 132 -6.0348 2.00000 133 -5.3572 2.00000 134 -5.3572 2.00000 135 -5.2969 2.00000 136 -5.2969 2.00000 137 -5.0562 2.00000 138 -5.0562 2.00000 139 -4.8209 2.00000 140 -4.8209 2.00000 141 -4.5086 2.00000 142 -4.5086 2.00000 143 -4.3460 2.00000 144 -4.3460 2.00000 145 -4.2796 2.00000 146 -4.2796 2.00000 147 -3.9465 2.00000 148 -3.9465 2.00000 149 -3.7839 2.00000 150 -3.7839 2.00000 151 -3.7332 2.00000 152 -3.7332 2.00000 153 -3.4825 2.00000 154 -3.4825 2.00000 155 -2.4368 2.00000 156 -2.4368 2.00000 157 -2.2119 2.00000 158 -2.2119 2.00000 159 -1.9499 2.00000 160 -1.9499 2.00000 161 -1.0642 0.00000 162 -1.0642 0.00000 163 0.4060 0.00000 164 0.4060 0.00000 165 1.2327 0.00000 166 1.2327 0.00000 167 1.5793 0.00000 168 1.5793 0.00000 169 1.9379 0.00000 170 1.9379 0.00000 171 2.1771 0.00000 172 2.1771 0.00000 173 2.4915 0.00000 174 2.4915 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.8772 0.00000 178 2.8772 0.00000 179 2.9885 0.00000 180 2.9885 0.00000 181 3.0987 0.00000 182 3.0987 0.00000 183 3.2182 0.00000 184 3.2182 0.00000 185 3.4540 0.00000 186 3.4540 0.00000 187 3.5850 0.00000 188 3.5850 0.00000 189 3.6906 0.00000 190 3.6906 0.00000 191 3.9098 0.00000 192 3.9098 0.00000 193 4.2700 0.00000 194 4.2700 0.00000 195 4.3706 0.00000 196 4.3706 0.00000 197 4.4868 0.00000 198 4.4868 0.00000 199 4.6105 0.00000 200 4.6105 0.00000 201 4.7946 0.00000 202 4.7946 0.00000 203 4.9241 0.00000 204 4.9241 0.00000 205 4.9887 0.00000 206 4.9887 0.00000 207 5.2038 0.00000 208 5.2038 0.00000 209 5.2412 0.00000 210 5.2412 0.00000 211 5.4497 0.00000 212 5.4497 0.00000 213 5.5083 0.00000 214 5.5083 0.00000 215 5.6076 0.00000 216 5.6076 0.00000 217 5.7293 0.00000 218 5.7293 0.00000 219 5.8572 0.00000 220 5.8572 0.00000 221 5.9205 0.00000 222 5.9205 0.00000 223 5.9935 0.00000 224 5.9935 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5404 2.00000 2 -28.5402 2.00000 3 -26.3491 2.00000 4 -26.3467 2.00000 5 -25.6845 2.00000 6 -25.6722 2.00000 7 -25.5869 2.00000 8 -25.5779 2.00000 9 -25.2417 2.00000 10 -25.2227 2.00000 11 -25.1273 2.00000 12 -25.1179 2.00000 13 -24.6964 2.00000 14 -24.6930 2.00000 15 -24.4558 2.00000 16 -24.4549 2.00000 17 -24.4521 2.00000 18 -24.4382 2.00000 19 -24.2231 2.00000 20 -24.2212 2.00000 21 -24.1078 2.00000 22 -24.1078 2.00000 23 -23.3324 2.00000 24 -23.3186 2.00000 25 -23.2157 2.00000 26 -23.2142 2.00000 27 -22.1964 2.00000 28 -22.1932 2.00000 29 -21.8842 2.00000 30 -21.8716 2.00000 31 -21.6001 2.00000 32 -21.5682 2.00000 33 -21.2654 2.00000 34 -21.2101 2.00000 35 -20.3837 2.00000 36 -20.3473 2.00000 37 -20.3016 2.00000 38 -20.3014 2.00000 39 -20.1049 2.00000 40 -20.0508 2.00000 41 -14.7786 2.00000 42 -14.7420 2.00000 43 -14.2023 2.00000 44 -14.1861 2.00000 45 -13.7610 2.00000 46 -13.7487 2.00000 47 -13.4336 2.00000 48 -13.3830 2.00000 49 -13.1069 2.00000 50 -13.0659 2.00000 51 -12.8265 2.00000 52 -12.7728 2.00000 53 -12.5615 2.00000 54 -12.5589 2.00000 55 -11.8785 2.00000 56 -11.7978 2.00000 57 -11.7075 2.00000 58 -11.6815 2.00000 59 -11.4707 2.00000 60 -11.3381 2.00000 61 -11.3226 2.00000 62 -11.1709 2.00000 63 -11.0068 2.00000 64 -10.9298 2.00000 65 -10.8319 2.00000 66 -10.8302 2.00000 67 -10.7764 2.00000 68 -10.6812 2.00000 69 -10.6122 2.00000 70 -10.4480 2.00000 71 -10.2729 2.00000 72 -10.2341 2.00000 73 -10.1069 2.00000 74 -10.1061 2.00000 75 -10.0606 2.00000 76 -10.0047 2.00000 77 -9.9953 2.00000 78 -9.9712 2.00000 79 -9.7270 2.00000 80 -9.7103 2.00000 81 -9.7054 2.00000 82 -9.6761 2.00000 83 -9.5420 2.00000 84 -9.5320 2.00000 85 -9.0826 2.00000 86 -9.0309 2.00000 87 -8.7663 2.00000 88 -8.7601 2.00000 89 -8.6345 2.00000 90 -8.5652 2.00000 91 -8.3995 2.00000 92 -8.3744 2.00000 93 -8.3091 2.00000 94 -8.3077 2.00000 95 -8.1972 2.00000 96 -8.1970 2.00000 97 -8.1282 2.00000 98 -8.1250 2.00000 99 -8.0886 2.00000 100 -8.0685 2.00000 101 -8.0079 2.00000 102 -7.9923 2.00000 103 -7.8996 2.00000 104 -7.8747 2.00000 105 -7.7927 2.00000 106 -7.7784 2.00000 107 -7.6894 2.00000 108 -7.6776 2.00000 109 -7.6037 2.00000 110 -7.5852 2.00000 111 -7.5687 2.00000 112 -7.4935 2.00000 113 -7.4787 2.00000 114 -7.4376 2.00000 115 -7.1900 2.00000 116 -7.0482 2.00000 117 -6.9953 2.00000 118 -6.7782 2.00000 119 -6.7531 2.00000 120 -6.7317 2.00000 121 -6.7018 2.00000 122 -6.6424 2.00000 123 -6.4794 2.00000 124 -6.4015 2.00000 125 -6.3784 2.00000 126 -6.2948 2.00000 127 -6.2856 2.00000 128 -6.2403 2.00000 129 -6.2019 2.00000 130 -6.1866 2.00000 131 -6.0940 2.00000 132 -6.0916 2.00000 133 -5.4580 2.00000 134 -5.3697 2.00000 135 -5.3167 2.00000 136 -5.2333 2.00000 137 -5.0460 2.00000 138 -5.0019 2.00000 139 -4.8688 2.00000 140 -4.8448 2.00000 141 -4.5543 2.00000 142 -4.4514 2.00000 143 -4.4144 2.00000 144 -4.3440 2.00000 145 -4.2720 2.00000 146 -4.2506 2.00000 147 -3.9544 2.00000 148 -3.9448 2.00000 149 -3.8335 2.00000 150 -3.7599 2.00000 151 -3.7281 2.00000 152 -3.7199 2.00000 153 -3.4923 2.00000 154 -3.4482 2.00000 155 -2.4567 2.00000 156 -2.4166 2.00000 157 -2.2438 2.00000 158 -2.1690 2.00000 159 -1.9599 2.00000 160 -1.9395 2.00000 161 -0.8591 0.00000 162 -0.7421 0.00000 163 0.2472 0.00000 164 0.3130 0.00000 165 0.9701 0.00000 166 1.0633 0.00000 167 1.5189 0.00000 168 1.6981 0.00000 169 2.0565 0.00000 170 2.0962 0.00000 171 2.2231 0.00000 172 2.2871 0.00000 173 2.4345 0.00000 174 2.5666 0.00000 175 2.6664 0.00000 176 2.6783 0.00000 177 2.8019 0.00000 178 2.9161 0.00000 179 3.0124 0.00000 180 3.1030 0.00000 181 3.1289 0.00000 182 3.1537 0.00000 183 3.2571 0.00000 184 3.2580 0.00000 185 3.3267 0.00000 186 3.4509 0.00000 187 3.5524 0.00000 188 3.5873 0.00000 189 3.6859 0.00000 190 3.7047 0.00000 191 3.9187 0.00000 192 3.9351 0.00000 193 4.1555 0.00000 194 4.1641 0.00000 195 4.3110 0.00000 196 4.3938 0.00000 197 4.5072 0.00000 198 4.5201 0.00000 199 4.6695 0.00000 200 4.6813 0.00000 201 4.7939 0.00000 202 4.8415 0.00000 203 4.8453 0.00000 204 4.9634 0.00000 205 4.9697 0.00000 206 5.0041 0.00000 207 5.0595 0.00000 208 5.1805 0.00000 209 5.2235 0.00000 210 5.3413 0.00000 211 5.3992 0.00000 212 5.4689 0.00000 213 5.5926 0.00000 214 5.6010 0.00000 215 5.6440 0.00000 216 5.6472 0.00000 217 5.6960 0.00000 218 5.6985 0.00000 219 5.7531 0.00000 220 5.8346 0.00000 221 5.8705 0.00000 222 5.8974 0.00000 223 5.9394 0.00000 224 5.9935 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.009 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.041 0.001 0.009 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.117 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.006 0.017 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.003 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289032 Edisp (eV): -5.33127 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79171.30616 79604.99123-86114.30138 -396.18973 381.58781 327.32008 Hartree 83960.83374 84298.07348-78347.00214 -206.13603 184.31419 190.12865 E(xc) -1470.82687 -1470.12916 -1473.73732 -0.95189 1.03850 0.89712 Local ************************160098.09015 566.53050 -526.31208 -489.82408 n-local -843.21733 -835.19017 -857.20354 -2.77268 0.75856 1.04257 augment 207.61203 208.45559 219.83430 2.29705 -2.56003 -1.68794 Kinetic 6076.18312 6074.36687 6264.39677 37.82286 -38.38036 -28.78723 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76924 -6.56494 -5.90692 0.09925 -0.09021 -0.00691 ------------------------------------------------------------------------------------- Total 3.55788 0.90417 -3.09143 0.69934 0.35637 -0.91775 in kB 3.07117 0.78048 -2.66853 0.60367 0.30762 -0.79221 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.359E+01 0.589E+00 0.147E+03 -.287E+01 -.202E+00 -.148E+03 -.731E+00 -.419E+00 0.141E+01 -.678E-05 -.164E-03 -.102E-03 0.359E+01 0.589E+00 0.147E+03 -.287E+01 -.202E+00 -.148E+03 -.731E+00 -.419E+00 0.141E+01 -.678E-05 -.164E-03 -.102E-03 -.724E+00 0.114E+01 -.281E+03 0.511E+00 -.175E+01 0.280E+03 0.212E+00 0.594E+00 0.110E+01 -.390E-03 0.508E-04 -.491E-03 -.724E+00 0.114E+01 -.281E+03 0.511E+00 -.175E+01 0.280E+03 0.212E+00 0.594E+00 0.110E+01 -.390E-03 0.508E-04 -.491E-03 -.870E+01 -.614E+01 -.292E+03 0.741E+01 0.765E+01 0.286E+03 0.124E+01 -.151E+01 0.584E+01 0.112E-02 0.386E-03 0.292E-03 0.490E+01 0.351E+01 0.993E+03 -.608E+01 -.636E+01 -.999E+03 0.121E+01 0.288E+01 0.610E+01 -.664E-03 0.233E-03 -.154E-02 -.870E+01 -.614E+01 -.292E+03 0.741E+01 0.765E+01 0.286E+03 0.124E+01 -.151E+01 0.584E+01 0.112E-02 0.386E-03 0.292E-03 0.490E+01 0.351E+01 0.993E+03 -.608E+01 -.636E+01 -.999E+03 0.121E+01 0.288E+01 0.610E+01 -.664E-03 0.233E-03 -.154E-02 -.187E+03 0.111E+03 -.183E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.977E+01 -.209E-02 0.750E-03 0.145E-02 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.193E+02 0.434E-02 -.189E-02 -.266E-02 -.187E+03 0.111E+03 -.183E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.977E+01 -.209E-02 0.750E-03 0.145E-02 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.334E+02 -.256E+02 0.193E+02 0.434E-02 -.189E-02 -.266E-02 -.116E+02 -.860E+02 -.868E+03 0.130E+02 0.965E+02 0.898E+03 -.139E+01 -.104E+02 -.307E+02 -.959E-03 -.112E-03 -.806E-03 -.173E+02 0.235E+03 0.125E+04 0.208E+02 -.277E+03 -.129E+04 -.349E+01 0.423E+02 0.329E+02 0.654E-02 -.311E-02 0.446E-03 -.116E+02 -.860E+02 -.868E+03 0.130E+02 0.965E+02 0.898E+03 -.139E+01 -.104E+02 -.307E+02 -.959E-03 -.112E-03 -.806E-03 -.173E+02 0.235E+03 0.125E+04 0.208E+02 -.277E+03 -.129E+04 -.349E+01 0.423E+02 0.329E+02 0.654E-02 -.311E-02 0.446E-03 0.174E+01 -.206E+03 0.266E+02 -.285E+01 0.247E+03 -.566E+02 0.114E+01 -.413E+02 0.301E+02 0.104E-02 0.758E-03 0.272E-02 0.613E+02 0.996E+02 0.478E+03 -.663E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.380E-02 -.747E-03 0.508E-03 0.174E+01 -.206E+03 0.266E+02 -.285E+01 0.247E+03 -.566E+02 0.114E+01 -.413E+02 0.301E+02 0.104E-02 0.758E-03 0.272E-02 0.613E+02 0.996E+02 0.478E+03 -.663E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.380E-02 -.747E-03 0.508E-03 0.176E+03 0.142E+03 -.227E+03 -.211E+03 -.168E+03 0.218E+03 0.345E+02 0.262E+02 0.883E+01 -.164E-02 0.160E-02 -.191E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.451E-02 -.407E-03 0.117E-02 0.176E+03 0.142E+03 -.227E+03 -.211E+03 -.168E+03 0.218E+03 0.345E+02 0.262E+02 0.883E+01 -.164E-02 0.160E-02 -.191E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.451E-02 -.407E-03 0.117E-02 -.101E+02 -.166E+02 0.200E+03 -.288E+01 0.107E+02 -.236E+03 0.130E+02 0.594E+01 0.359E+02 0.454E-02 -.943E-03 -.157E-03 0.192E+02 0.292E+02 0.599E+03 -.104E+02 -.405E+02 -.572E+03 -.888E+01 0.114E+02 -.270E+02 0.310E-02 -.136E-02 0.195E-02 -.101E+02 -.166E+02 0.200E+03 -.288E+01 0.107E+02 -.236E+03 0.130E+02 0.594E+01 0.359E+02 0.454E-02 -.943E-03 -.157E-03 0.192E+02 0.292E+02 0.599E+03 -.104E+02 -.405E+02 -.572E+03 -.888E+01 0.114E+02 -.270E+02 0.310E-02 -.136E-02 0.195E-02 -.336E+02 0.400E+02 0.937E+02 0.691E+02 -.513E+02 -.735E+02 -.354E+02 0.113E+02 -.202E+02 0.228E-02 -.695E-02 0.107E-02 0.464E+02 -.551E+02 0.744E+03 -.699E+02 0.632E+02 -.733E+03 0.235E+02 -.805E+01 -.104E+02 0.385E-02 0.201E-02 -.319E-02 -.336E+02 0.400E+02 0.937E+02 0.691E+02 -.513E+02 -.735E+02 -.354E+02 0.113E+02 -.202E+02 0.228E-02 -.695E-02 0.107E-02 0.464E+02 -.551E+02 0.744E+03 -.699E+02 0.632E+02 -.733E+03 0.235E+02 -.805E+01 -.104E+02 0.385E-02 0.201E-02 -.319E-02 0.534E+02 -.286E+02 0.176E+03 -.745E+02 0.390E+02 -.146E+03 0.211E+02 -.104E+02 -.301E+02 0.417E-02 0.329E-02 0.176E-03 -.568E+02 -.103E+02 0.514E+03 0.427E+02 -.289E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.168E-02 -.778E-03 0.269E-02 0.534E+02 -.286E+02 0.176E+03 -.745E+02 0.390E+02 -.146E+03 0.211E+02 -.104E+02 -.301E+02 0.417E-02 0.329E-02 0.176E-03 -.568E+02 -.103E+02 0.514E+03 0.427E+02 -.289E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.168E-02 -.778E-03 0.269E-02 0.155E+01 -.730E+01 -.763E+03 -.190E+02 0.911E+01 0.791E+03 0.175E+02 -.181E+01 -.282E+02 -.182E-02 -.651E-03 0.232E-02 0.358E+02 0.580E+01 -.109E+04 -.569E+02 0.993E+01 0.112E+04 0.212E+02 -.157E+02 -.283E+02 -.390E-02 -.428E-02 -.302E-02 0.155E+01 -.730E+01 -.763E+03 -.190E+02 0.911E+01 0.791E+03 0.175E+02 -.181E+01 -.282E+02 -.182E-02 -.651E-03 0.232E-02 0.358E+02 0.580E+01 -.109E+04 -.569E+02 0.993E+01 0.112E+04 0.212E+02 -.157E+02 -.283E+02 -.390E-02 -.428E-02 -.302E-02 0.236E+01 0.170E+00 -.780E+03 0.144E+02 0.273E+01 0.807E+03 -.168E+02 -.290E+01 -.268E+02 -.560E-02 0.354E-03 -.537E-02 -.343E+02 0.961E+01 -.108E+04 0.560E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.520E-02 0.131E-02 -.314E-02 0.236E+01 0.170E+00 -.780E+03 0.144E+02 0.273E+01 0.807E+03 -.168E+02 -.290E+01 -.268E+02 -.560E-02 0.354E-03 -.537E-02 -.343E+02 0.961E+01 -.108E+04 0.560E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.520E-02 0.131E-02 -.314E-02 -.355E+02 -.246E+02 -.110E+04 0.642E+02 0.246E+02 0.107E+04 -.287E+02 0.200E-01 0.307E+02 -.942E-02 0.430E-02 -.338E-02 0.513E+01 -.753E+01 -.395E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.328E-02 0.818E-03 -.781E-03 -.355E+02 -.246E+02 -.110E+04 0.642E+02 0.246E+02 0.107E+04 -.287E+02 0.200E-01 0.307E+02 -.942E-02 0.430E-02 -.338E-02 0.513E+01 -.753E+01 -.395E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.328E-02 0.818E-03 -.781E-03 0.121E+02 -.531E+02 -.236E+02 -.142E+02 0.595E+02 0.286E+02 0.205E+01 -.635E+01 -.500E+01 0.154E-03 -.300E-05 0.103E-03 0.184E+01 0.125E+02 0.174E+03 -.448E-01 -.154E+02 -.178E+03 -.177E+01 0.289E+01 0.451E+01 0.104E-03 -.423E-04 -.104E-03 0.121E+02 -.531E+02 -.236E+02 -.142E+02 0.595E+02 0.286E+02 0.205E+01 -.635E+01 -.500E+01 0.154E-03 -.300E-05 0.103E-03 0.184E+01 0.125E+02 0.174E+03 -.448E-01 -.154E+02 -.178E+03 -.177E+01 0.289E+01 0.451E+01 0.104E-03 -.423E-04 -.104E-03 -.482E+02 0.301E+02 -.693E+01 0.543E+02 -.344E+02 0.105E+02 -.603E+01 0.438E+01 -.354E+01 -.129E-03 0.108E-03 -.108E-03 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.238E+01 -.879E-04 0.139E-03 -.130E-03 -.482E+02 0.301E+02 -.693E+01 0.543E+02 -.344E+02 0.105E+02 -.603E+01 0.438E+01 -.354E+01 -.129E-03 0.108E-03 -.108E-03 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.238E+01 -.879E-04 0.139E-03 -.130E-03 0.567E+02 0.493E+02 0.605E+02 -.626E+02 -.542E+02 -.636E+02 0.597E+01 0.485E+01 0.320E+01 0.677E-04 -.390E-03 0.277E-05 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.612E+01 -.380E+01 -.442E+00 -.207E-03 -.162E-03 -.271E-03 0.567E+02 0.493E+02 0.605E+02 -.626E+02 -.542E+02 -.636E+02 0.597E+01 0.485E+01 0.320E+01 0.677E-04 -.390E-03 0.277E-05 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.612E+01 -.380E+01 -.442E+00 -.207E-03 -.162E-03 -.271E-03 0.259E+02 -.601E+02 0.216E+02 -.289E+02 0.677E+02 -.221E+02 0.287E+01 -.750E+01 0.491E+00 -.822E-04 0.232E-03 0.714E-04 -.965E+01 0.235E+02 0.190E+03 0.103E+02 -.291E+02 -.195E+03 -.673E+00 0.558E+01 0.466E+01 0.120E-03 0.180E-03 -.238E-03 0.259E+02 -.601E+02 0.216E+02 -.289E+02 0.677E+02 -.221E+02 0.287E+01 -.750E+01 0.491E+00 -.822E-04 0.232E-03 0.714E-04 -.965E+01 0.235E+02 0.190E+03 0.103E+02 -.291E+02 -.195E+03 -.673E+00 0.558E+01 0.466E+01 0.120E-03 0.180E-03 -.238E-03 -.692E+02 -.169E+02 0.715E+02 0.766E+02 0.179E+02 -.743E+02 -.739E+01 -.106E+01 0.283E+01 -.174E-03 0.165E-03 0.744E-04 -.165E+00 -.271E+01 0.160E+03 -.305E+01 0.325E+01 -.165E+03 0.323E+01 -.533E+00 0.458E+01 -.303E-03 0.645E-04 -.522E-03 -.692E+02 -.169E+02 0.715E+02 0.766E+02 0.179E+02 -.743E+02 -.739E+01 -.106E+01 0.283E+01 -.174E-03 0.165E-03 0.744E-04 -.165E+00 -.271E+01 0.160E+03 -.305E+01 0.325E+01 -.165E+03 0.323E+01 -.533E+00 0.458E+01 -.303E-03 0.645E-04 -.522E-03 0.295E+02 0.275E+02 0.817E+02 -.316E+02 -.314E+02 -.855E+02 0.216E+01 0.392E+01 0.380E+01 0.361E-04 0.392E-04 -.232E-03 -.604E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.686E+01 -.393E+01 0.163E+01 0.298E-03 0.145E-03 -.402E-04 0.295E+02 0.275E+02 0.817E+02 -.316E+02 -.314E+02 -.855E+02 0.216E+01 0.392E+01 0.380E+01 0.361E-04 0.392E-04 -.232E-03 -.604E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.686E+01 -.393E+01 0.163E+01 0.298E-03 0.145E-03 -.402E-04 0.295E+01 -.208E+02 -.411E+02 -.412E+01 0.251E+02 0.354E+02 0.119E+01 -.425E+01 0.569E+01 -.140E-03 0.307E-03 -.279E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.283E+00 0.710E+01 0.265E+01 -.697E-04 -.265E-03 -.309E-03 0.295E+01 -.208E+02 -.411E+02 -.412E+01 0.251E+02 0.354E+02 0.119E+01 -.425E+01 0.569E+01 -.140E-03 0.307E-03 -.279E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.283E+00 0.710E+01 0.265E+01 -.697E-04 -.265E-03 -.309E-03 -.490E+02 0.137E+02 -.105E+03 0.551E+02 -.177E+02 0.104E+03 -.619E+01 0.398E+01 0.139E+01 0.298E-03 -.159E-03 -.162E-03 -.510E+02 -.209E+02 -.150E+03 0.574E+02 0.235E+02 0.147E+03 -.634E+01 -.254E+01 0.305E+01 0.304E-03 -.120E-03 -.461E-03 -.490E+02 0.137E+02 -.105E+03 0.551E+02 -.177E+02 0.104E+03 -.619E+01 0.398E+01 0.139E+01 0.298E-03 -.159E-03 -.162E-03 -.510E+02 -.209E+02 -.150E+03 0.574E+02 0.235E+02 0.147E+03 -.634E+01 -.254E+01 0.305E+01 0.304E-03 -.120E-03 -.461E-03 0.476E+02 0.157E+02 -.106E+03 -.537E+02 -.197E+02 0.104E+03 0.601E+01 0.404E+01 0.149E+01 0.335E-03 0.303E-03 -.163E-03 0.511E+02 -.174E+02 -.147E+03 -.575E+02 0.197E+02 0.143E+03 0.644E+01 -.233E+01 0.321E+01 0.255E-03 -.822E-04 -.667E-04 0.476E+02 0.157E+02 -.106E+03 -.537E+02 -.197E+02 0.104E+03 0.601E+01 0.404E+01 0.149E+01 0.335E-03 0.303E-03 -.163E-03 0.511E+02 -.174E+02 -.147E+03 -.575E+02 0.197E+02 0.143E+03 0.644E+01 -.233E+01 0.321E+01 0.255E-03 -.822E-04 -.667E-04 -.311E+01 -.138E+02 -.461E+02 0.422E+01 0.176E+02 0.408E+02 -.113E+01 -.378E+01 0.531E+01 -.336E-03 -.436E-03 0.264E-03 -.134E+02 0.663E+02 -.154E+03 0.135E+02 -.738E+02 0.152E+03 -.109E+00 0.752E+01 0.206E+01 -.258E-03 0.294E-03 -.235E-03 -.311E+01 -.138E+02 -.461E+02 0.422E+01 0.176E+02 0.408E+02 -.113E+01 -.378E+01 0.531E+01 -.336E-03 -.436E-03 0.264E-03 -.134E+02 0.663E+02 -.154E+03 0.135E+02 -.738E+02 0.152E+03 -.109E+00 0.752E+01 0.206E+01 -.258E-03 0.294E-03 -.235E-03 0.528E+02 -.621E+02 -.204E+03 -.582E+02 0.683E+02 0.206E+03 0.542E+01 -.627E+01 -.143E+01 -.408E-04 -.292E-03 -.479E-03 0.389E+02 0.112E+02 -.317E+01 -.456E+02 -.128E+02 -.927E+00 0.665E+01 0.160E+01 0.407E+01 -.613E-04 0.122E-03 0.110E-03 0.528E+02 -.621E+02 -.204E+03 -.582E+02 0.683E+02 0.206E+03 0.542E+01 -.627E+01 -.143E+01 -.408E-04 -.292E-03 -.479E-03 0.389E+02 0.112E+02 -.317E+01 -.456E+02 -.128E+02 -.927E+00 0.665E+01 0.160E+01 0.407E+01 -.613E-04 0.122E-03 0.110E-03 0.242E+01 0.517E+02 -.248E+03 -.268E+01 -.572E+02 0.254E+03 0.250E+00 0.557E+01 -.635E+01 -.316E-03 0.117E-03 -.343E-03 -.333E+02 0.218E+02 -.567E+01 0.396E+02 -.245E+02 0.175E+01 -.632E+01 0.266E+01 0.390E+01 -.489E-04 -.126E-04 -.320E-04 0.242E+01 0.517E+02 -.248E+03 -.268E+01 -.572E+02 0.254E+03 0.250E+00 0.557E+01 -.635E+01 -.316E-03 0.117E-03 -.343E-03 -.333E+02 0.218E+02 -.567E+01 0.396E+02 -.245E+02 0.175E+01 -.632E+01 0.266E+01 0.390E+01 -.489E-04 -.126E-04 -.320E-04 ----------------------------------------------------------------------------------------------- 0.406E+01 0.306E+02 0.152E+03 0.242E-12 -.259E-12 -.421E-11 -.407E+01 -.306E+02 -.152E+03 0.114E-01 -.106E-01 -.306E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16686 -0.14728 15.14203 -0.001893 -0.018219 -0.012567 3.43837 4.80301 15.14203 -0.001893 -0.018219 -0.012567 6.90922 9.14129 21.21972 -0.006464 -0.025387 0.001869 3.30399 4.19099 21.21972 -0.006464 -0.025387 0.001869 3.22370 8.19613 19.01153 -0.034766 0.001267 -0.066339 3.88176 1.50234 12.64558 0.036026 0.030855 0.024568 6.82894 3.24583 19.01153 -0.034766 0.001267 -0.066339 0.27653 6.45263 12.64558 0.036026 0.030855 0.024568 0.85606 2.44547 18.79358 -0.009532 0.044754 0.017409 6.38972 7.38283 12.31047 -0.039707 0.009980 -0.007163 4.46129 7.39577 18.79358 -0.009532 0.044754 0.017409 2.78449 2.43253 12.31047 -0.039707 0.009980 -0.007163 3.29288 8.72524 20.49011 0.025472 0.014925 -0.007574 3.97985 0.34103 11.79786 -0.003291 -0.060840 -0.021865 6.89811 3.77494 20.49011 0.025472 0.014925 -0.007574 0.37461 5.29133 11.79786 -0.003291 -0.060840 -0.021865 3.11719 9.35911 18.15780 0.033571 -0.032932 0.031309 3.63117 0.99284 14.11704 -0.025136 -0.014839 0.003626 6.72242 4.40881 18.15780 0.033571 -0.032932 0.031309 0.02594 5.94314 14.11704 -0.025136 -0.014839 0.003626 2.05102 7.29452 18.92603 -0.008830 -0.021534 0.002106 5.17900 2.27637 12.72461 0.052765 0.018500 0.011906 5.65626 2.34423 18.92603 -0.008830 -0.021534 0.002106 1.57377 7.22667 12.72461 0.052765 0.018500 0.011906 1.16095 0.62477 16.57595 -0.007307 0.008013 -0.008175 5.47545 8.76350 14.21248 -0.029868 0.059313 0.025869 4.76619 5.57507 16.57595 -0.007307 0.008013 -0.008175 1.87021 3.81320 14.21248 -0.029868 0.059313 0.025869 1.89341 5.10590 16.65123 0.000297 -0.039246 -0.004800 4.93645 4.62067 13.86618 -0.014131 0.020036 0.022842 5.49865 0.15561 16.65123 0.000297 -0.039246 -0.004800 1.33122 9.57096 13.86618 -0.014131 0.020036 0.022842 0.56575 7.73235 15.88277 0.018526 0.013797 0.036527 6.73549 1.87817 14.67894 -0.021150 -0.005730 -0.010493 4.17099 2.78205 15.88277 0.018526 0.013797 0.036527 3.13025 6.82847 14.67894 -0.021150 -0.005730 -0.010493 1.23833 0.57932 20.65926 0.014937 -0.011655 -0.002524 1.20708 7.86854 21.98978 -0.010266 0.010375 0.007039 4.84357 5.52962 20.65926 0.014937 -0.011655 -0.002524 4.81231 2.91824 21.98978 -0.010266 0.010375 0.007039 1.73001 5.50787 20.73720 0.000856 -0.012346 -0.019155 1.80360 2.92061 21.97522 -0.006353 0.039058 0.000188 5.33525 0.55758 20.73720 0.000856 -0.012346 -0.019155 5.40884 7.87091 21.97522 -0.006353 0.039058 0.000188 3.35818 5.15027 23.13797 -0.010217 -0.005885 0.011580 3.27733 3.39511 19.38294 -0.002340 -0.003388 -0.002232 6.96342 0.19998 23.13797 -0.010217 -0.005885 0.011580 6.88256 8.34541 19.38294 -0.002340 -0.003388 -0.002232 0.93397 1.35624 17.17715 0.007746 -0.006188 -0.003425 5.80978 8.22966 13.38005 0.029950 -0.036335 -0.028993 4.53920 6.30654 17.17715 0.007746 -0.006188 -0.003425 2.20454 3.27936 13.38005 0.029950 -0.036335 -0.028993 1.87035 0.11720 17.01583 0.017724 -0.005846 -0.001264 4.79636 9.41514 13.89959 0.012667 -0.006426 0.013291 5.47558 5.06749 17.01583 0.017724 -0.005846 -0.001264 1.19112 4.46484 13.89959 0.012667 -0.006426 0.013291 1.18172 4.55320 16.27494 0.002560 0.001027 -0.006740 5.79322 5.13685 13.92037 -0.012872 -0.022099 -0.012260 4.78696 9.50349 16.27494 0.002560 0.001027 -0.006740 2.18799 0.18655 13.92037 -0.012872 -0.022099 -0.012260 1.52717 6.01755 16.58044 -0.015692 0.041412 0.001615 5.04363 3.84834 13.23745 0.015717 0.009501 0.003405 5.13241 1.06725 16.58044 -0.015692 0.041412 0.001615 1.43839 8.79864 13.23745 0.015717 0.009501 0.003405 1.47808 7.85815 15.52975 -0.003225 -0.002676 0.000363 6.13728 1.98916 13.82918 -0.000245 -0.003220 0.008117 5.08331 2.90785 15.52975 -0.003225 -0.002676 0.000363 2.53205 6.93946 13.82918 -0.000245 -0.003220 0.008117 0.21391 7.03757 15.19073 0.003594 -0.014091 -0.024919 0.35772 2.35725 14.47048 0.024586 0.006435 0.000083 3.81915 2.08727 15.19073 0.003594 -0.014091 -0.024919 3.96295 7.30754 14.47048 0.024586 0.006435 0.000083 1.07976 1.16937 19.85943 0.014491 0.014421 0.001427 1.17877 6.94097 21.62994 -0.018077 -0.002365 -0.003370 4.68499 6.11967 19.85943 0.014491 0.014421 0.001427 4.78401 1.99067 21.62994 -0.018077 -0.002365 -0.003370 2.05890 0.04880 20.46157 -0.024145 0.021870 0.010777 2.05101 8.19698 21.57017 0.000588 -0.010616 -0.012231 5.66413 4.99910 20.46157 -0.024145 0.021870 0.010777 5.65625 3.24668 21.57017 0.000588 -0.010616 -0.012231 0.92101 4.96147 20.52516 -0.006272 0.002941 0.013419 0.95823 3.21830 21.54160 0.006901 -0.008807 0.015746 4.52624 0.01117 20.52516 -0.006272 0.002941 0.013419 4.56346 8.16860 21.54160 0.006901 -0.008807 0.015746 1.89678 6.09460 19.91933 -0.007521 0.018740 0.007994 1.81343 1.96942 21.70033 0.006709 -0.028029 -0.009171 5.50201 1.14431 19.91933 -0.007521 0.018740 0.007994 5.41866 6.91971 21.70033 0.006709 -0.028029 -0.009171 2.71899 5.86084 23.32410 0.005445 -0.005860 -0.017770 2.45830 3.18892 18.87481 -0.001055 0.001478 0.008777 6.32423 0.91054 23.32410 0.005445 -0.005860 -0.017770 6.06353 8.13922 18.87481 -0.001055 0.001478 0.008777 -0.29877 -0.42688 23.88010 -0.015232 0.013112 -0.005393 0.45921 8.00698 18.89173 0.004459 0.002748 0.006571 3.30647 4.52341 23.88010 -0.015232 0.013112 -0.005393 4.06445 3.05668 18.89173 0.004459 0.002748 0.006571 ----------------------------------------------------------------------------------- total drift: -0.002699 0.000134 -0.003833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8041853781 eV energy without entropy= -504.8041853780 energy(sigma->0) = -504.80418538 d Force = 0.1364580E-02[ 0.108E-02, 0.165E-02] d Energy = 0.1428794E-02-0.642E-04 d Force =-0.1867574E+02[-0.187E+02,-0.187E+02] d Ewald =-0.1867574E+02 0.312E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001429 1 .order -0.001365 -0.001648 -0.001081 (g-gl).g = 0.918E-02 g.g = 0.920E-02 gl.gl = 0.104E-01 g(Force) = 0.920E-02 g(Stress)= 0.000E+00 ortho =-0.929E-03 gamma = 0.88261 trial = 0.19672 opt step = 0.36303 (harmonic = 0.57140) maximal distance =0.00877551 next E = -504.804681 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1476121E-02 (-0.9422026E-01) number of electron 320.0000019 magnetization augmentation part 24.2902868 magnetization free energy = -0.499471430273E+03 energy without entropy= -0.499471430273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1868443E-02 (-0.2015062E-02) number of electron 320.0000019 magnetization augmentation part 24.2904528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.499473298716E+03 energy without entropy= -0.499473298716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9140177E-04 (-0.4146595E-04) number of electron 320.0000019 magnetization augmentation part 24.2906011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 0.9464 1.9673 free energy = -0.499473207314E+03 energy without entropy= -0.499473207314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7886447E-06 (-0.4728000E-04) number of electron 320.0000019 magnetization augmentation part 24.2905641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.1063 0.9283 0.9283 free energy = -0.499473208103E+03 energy without entropy= -0.499473208103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6750801E-05 (-0.1032498E-04) number of electron 320.0000019 magnetization augmentation part 24.2904937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.4327 0.8574 1.0240 1.0240 free energy = -0.499473201352E+03 energy without entropy= -0.499473201352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3867593E-05 (-0.1535629E-05) number of electron 320.0000019 magnetization augmentation part 24.2904937 magnetization free energy = -0.499473205220E+03 energy without entropy= -0.499473205220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6442 2 -41.6442 3 -44.6468 4 -44.6468 5-100.1030 6 -96.0436 7-100.1030 8 -96.0436 9 -79.8717 10 -75.7114 11 -79.8717 12 -75.7114 13 -80.2100 14 -75.3183 15 -80.2100 16 -75.3183 17 -79.4367 18 -76.1801 19 -79.4367 20 -76.1801 21 -79.7772 22 -75.9483 23 -79.7772 24 -75.9483 25 -78.5529 26 -77.1180 27 -78.5529 28 -77.1180 29 -78.5060 30 -76.6332 31 -78.5060 32 -76.6332 33 -77.5638 34 -77.3156 35 -77.5638 36 -77.3156 37 -80.7810 38 -80.7450 39 -80.7810 40 -80.7450 41 -80.7485 42 -80.5820 43 -80.7485 44 -80.5820 45 -81.6558 46 -79.9106 47 -81.6558 48 -79.9106 49 -42.4949 50 -39.3983 51 -42.4949 52 -39.3983 53 -42.3253 54 -40.5595 55 -42.3253 56 -40.5595 57 -42.3433 58 -39.8440 59 -42.3433 60 -39.8440 61 -42.0403 62 -39.7627 63 -42.0403 64 -39.7627 65 -41.3867 66 -39.6772 67 -41.3867 68 -39.6772 69 -40.0432 70 -41.0490 71 -40.0432 72 -41.0490 73 -43.7692 74 -44.1804 75 -43.7692 76 -44.1804 77 -44.1397 78 -44.1547 79 -44.1397 80 -44.1547 81 -44.0969 82 -44.0776 83 -44.0969 84 -44.0776 85 -43.5076 86 -44.0803 87 -43.5076 88 -44.0803 89 -45.4829 90 -43.3079 91 -45.4829 92 -43.3079 93 -45.4844 94 -43.2498 95 -45.4844 96 -43.2498 E-fermi : -1.7116 XC(G=0): -4.2305 alpha+bet : -3.1374 Fermi energy: -1.7115938932 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5524 2.00000 2 -28.5342 2.00000 3 -26.3543 2.00000 4 -26.3444 2.00000 5 -25.7444 2.00000 6 -25.6498 2.00000 7 -25.5467 2.00000 8 -25.4635 2.00000 9 -25.4440 2.00000 10 -25.2136 2.00000 11 -25.0938 2.00000 12 -25.0444 2.00000 13 -24.6393 2.00000 14 -24.6304 2.00000 15 -24.4677 2.00000 16 -24.4457 2.00000 17 -24.4106 2.00000 18 -24.3919 2.00000 19 -24.3461 2.00000 20 -24.3302 2.00000 21 -24.1714 2.00000 22 -24.0725 2.00000 23 -23.3382 2.00000 24 -23.3110 2.00000 25 -23.2206 2.00000 26 -23.2157 2.00000 27 -22.1961 2.00000 28 -22.1954 2.00000 29 -21.8434 2.00000 30 -21.8374 2.00000 31 -21.6547 2.00000 32 -21.5734 2.00000 33 -21.2981 2.00000 34 -21.1874 2.00000 35 -20.4031 2.00000 36 -20.3392 2.00000 37 -20.3032 2.00000 38 -20.2761 2.00000 39 -20.1235 2.00000 40 -20.0467 2.00000 41 -14.8556 2.00000 42 -14.4693 2.00000 43 -14.2071 2.00000 44 -14.1825 2.00000 45 -13.8795 2.00000 46 -13.7577 2.00000 47 -13.4925 2.00000 48 -13.1640 2.00000 49 -12.9725 2.00000 50 -12.8448 2.00000 51 -12.8403 2.00000 52 -12.8402 2.00000 53 -12.6238 2.00000 54 -12.5937 2.00000 55 -12.0671 2.00000 56 -11.8742 2.00000 57 -11.8101 2.00000 58 -11.6631 2.00000 59 -11.6110 2.00000 60 -11.3408 2.00000 61 -11.3185 2.00000 62 -11.2439 2.00000 63 -11.0703 2.00000 64 -10.9338 2.00000 65 -10.8301 2.00000 66 -10.7399 2.00000 67 -10.7199 2.00000 68 -10.7059 2.00000 69 -10.6001 2.00000 70 -10.5045 2.00000 71 -10.4069 2.00000 72 -10.2746 2.00000 73 -10.2025 2.00000 74 -10.0681 2.00000 75 -10.0458 2.00000 76 -10.0456 2.00000 77 -9.9929 2.00000 78 -9.7835 2.00000 79 -9.7639 2.00000 80 -9.7544 2.00000 81 -9.7322 2.00000 82 -9.6391 2.00000 83 -9.6085 2.00000 84 -9.4881 2.00000 85 -9.1776 2.00000 86 -8.8958 2.00000 87 -8.7427 2.00000 88 -8.6920 2.00000 89 -8.5360 2.00000 90 -8.4919 2.00000 91 -8.4916 2.00000 92 -8.3790 2.00000 93 -8.3720 2.00000 94 -8.3277 2.00000 95 -8.2356 2.00000 96 -8.1963 2.00000 97 -8.1181 2.00000 98 -8.1065 2.00000 99 -7.9992 2.00000 100 -7.9863 2.00000 101 -7.9249 2.00000 102 -7.9246 2.00000 103 -7.9170 2.00000 104 -7.8584 2.00000 105 -7.8420 2.00000 106 -7.8418 2.00000 107 -7.7772 2.00000 108 -7.7613 2.00000 109 -7.7416 2.00000 110 -7.5440 2.00000 111 -7.5434 2.00000 112 -7.5066 2.00000 113 -7.4791 2.00000 114 -7.3264 2.00000 115 -7.1614 2.00000 116 -6.9608 2.00000 117 -6.8029 2.00000 118 -6.7941 2.00000 119 -6.7919 2.00000 120 -6.7383 2.00000 121 -6.7169 2.00000 122 -6.6865 2.00000 123 -6.5088 2.00000 124 -6.5053 2.00000 125 -6.3541 2.00000 126 -6.3397 2.00000 127 -6.2576 2.00000 128 -6.2534 2.00000 129 -6.2013 2.00000 130 -6.0688 2.00000 131 -6.0584 2.00000 132 -5.9997 2.00000 133 -5.4001 2.00000 134 -5.3602 2.00000 135 -5.3573 2.00000 136 -5.2460 2.00000 137 -5.0787 2.00000 138 -5.0143 2.00000 139 -4.8825 2.00000 140 -4.7747 2.00000 141 -4.5349 2.00000 142 -4.5049 2.00000 143 -4.4506 2.00000 144 -4.2967 2.00000 145 -4.2800 2.00000 146 -4.1798 2.00000 147 -3.9446 2.00000 148 -3.9227 2.00000 149 -3.8224 2.00000 150 -3.8110 2.00000 151 -3.7118 2.00000 152 -3.6981 2.00000 153 -3.5493 2.00000 154 -3.4286 2.00000 155 -2.4760 2.00000 156 -2.4192 2.00000 157 -2.2651 2.00000 158 -2.1620 2.00000 159 -1.9591 2.00000 160 -1.9342 2.00000 161 -1.4920 0.00000 162 -0.2627 0.00000 163 0.0028 0.00000 164 0.3899 0.00000 165 1.0170 0.00000 166 1.2489 0.00000 167 1.5614 0.00000 168 1.8358 0.00000 169 1.9493 0.00000 170 1.9803 0.00000 171 1.9982 0.00000 172 2.2769 0.00000 173 2.4583 0.00000 174 2.4829 0.00000 175 2.6722 0.00000 176 2.7338 0.00000 177 2.8634 0.00000 178 2.9337 0.00000 179 2.9625 0.00000 180 3.0026 0.00000 181 3.0283 0.00000 182 3.1702 0.00000 183 3.2267 0.00000 184 3.2945 0.00000 185 3.4317 0.00000 186 3.4436 0.00000 187 3.5187 0.00000 188 3.7233 0.00000 189 3.7406 0.00000 190 3.7926 0.00000 191 3.8148 0.00000 192 3.9290 0.00000 193 4.1029 0.00000 194 4.1172 0.00000 195 4.1480 0.00000 196 4.1994 0.00000 197 4.2534 0.00000 198 4.4568 0.00000 199 4.5027 0.00000 200 4.5665 0.00000 201 4.7262 0.00000 202 4.9973 0.00000 203 5.0168 0.00000 204 5.0537 0.00000 205 5.1531 0.00000 206 5.2213 0.00000 207 5.2455 0.00000 208 5.2886 0.00000 209 5.3262 0.00000 210 5.3506 0.00000 211 5.4493 0.00000 212 5.4960 0.00000 213 5.5284 0.00000 214 5.5730 0.00000 215 5.6359 0.00000 216 5.6559 0.00000 217 5.7453 0.00000 218 5.7919 0.00000 219 5.7989 0.00000 220 5.8346 0.00000 221 5.8721 0.00000 222 5.9514 0.00000 223 5.9735 0.00000 224 6.0553 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5457 2.00000 2 -28.5366 2.00000 3 -26.3514 2.00000 4 -26.3464 2.00000 5 -25.7260 2.00000 6 -25.6807 2.00000 7 -25.5224 2.00000 8 -25.4826 2.00000 9 -25.3978 2.00000 10 -25.2833 2.00000 11 -25.0861 2.00000 12 -25.0621 2.00000 13 -24.6914 2.00000 14 -24.6793 2.00000 15 -24.4617 2.00000 16 -24.4584 2.00000 17 -24.4504 2.00000 18 -24.4436 2.00000 19 -24.2348 2.00000 20 -24.2037 2.00000 21 -24.1494 2.00000 22 -24.0739 2.00000 23 -23.3336 2.00000 24 -23.3201 2.00000 25 -23.2181 2.00000 26 -23.2159 2.00000 27 -22.1928 2.00000 28 -22.1921 2.00000 29 -21.8748 2.00000 30 -21.8745 2.00000 31 -21.6071 2.00000 32 -21.5668 2.00000 33 -21.2625 2.00000 34 -21.2098 2.00000 35 -20.3845 2.00000 36 -20.3483 2.00000 37 -20.3079 2.00000 38 -20.2984 2.00000 39 -20.0988 2.00000 40 -20.0606 2.00000 41 -14.8276 2.00000 42 -14.6539 2.00000 43 -14.2013 2.00000 44 -14.1884 2.00000 45 -13.8857 2.00000 46 -13.8099 2.00000 47 -13.3524 2.00000 48 -13.2763 2.00000 49 -13.1010 2.00000 50 -13.0592 2.00000 51 -12.8022 2.00000 52 -12.7760 2.00000 53 -12.5854 2.00000 54 -12.5276 2.00000 55 -11.9887 2.00000 56 -11.9490 2.00000 57 -11.6234 2.00000 58 -11.5423 2.00000 59 -11.5200 2.00000 60 -11.2973 2.00000 61 -11.2734 2.00000 62 -11.2653 2.00000 63 -11.0145 2.00000 64 -10.9330 2.00000 65 -10.8314 2.00000 66 -10.7851 2.00000 67 -10.7734 2.00000 68 -10.6601 2.00000 69 -10.5773 2.00000 70 -10.5014 2.00000 71 -10.3073 2.00000 72 -10.2452 2.00000 73 -10.1358 2.00000 74 -10.1013 2.00000 75 -10.0647 2.00000 76 -10.0125 2.00000 77 -9.9902 2.00000 78 -9.9832 2.00000 79 -9.7536 2.00000 80 -9.7478 2.00000 81 -9.7153 2.00000 82 -9.6083 2.00000 83 -9.5544 2.00000 84 -9.4563 2.00000 85 -9.1333 2.00000 86 -8.8970 2.00000 87 -8.8271 2.00000 88 -8.7212 2.00000 89 -8.5929 2.00000 90 -8.5591 2.00000 91 -8.4006 2.00000 92 -8.3724 2.00000 93 -8.3371 2.00000 94 -8.3035 2.00000 95 -8.2346 2.00000 96 -8.1592 2.00000 97 -8.1252 2.00000 98 -8.1180 2.00000 99 -8.0751 2.00000 100 -8.0503 2.00000 101 -8.0317 2.00000 102 -7.9931 2.00000 103 -7.9569 2.00000 104 -7.8505 2.00000 105 -7.8334 2.00000 106 -7.7809 2.00000 107 -7.7629 2.00000 108 -7.7227 2.00000 109 -7.6746 2.00000 110 -7.5560 2.00000 111 -7.5245 2.00000 112 -7.5223 2.00000 113 -7.4809 2.00000 114 -7.4777 2.00000 115 -7.0928 2.00000 116 -7.0439 2.00000 117 -6.8328 2.00000 118 -6.8280 2.00000 119 -6.7511 2.00000 120 -6.7286 2.00000 121 -6.7142 2.00000 122 -6.6698 2.00000 123 -6.4371 2.00000 124 -6.4187 2.00000 125 -6.3616 2.00000 126 -6.3480 2.00000 127 -6.2999 2.00000 128 -6.2271 2.00000 129 -6.2017 2.00000 130 -6.1724 2.00000 131 -6.1104 2.00000 132 -6.0856 2.00000 133 -5.4297 2.00000 134 -5.4014 2.00000 135 -5.3316 2.00000 136 -5.2553 2.00000 137 -5.0486 2.00000 138 -5.0117 2.00000 139 -4.8602 2.00000 140 -4.8143 2.00000 141 -4.5275 2.00000 142 -4.5209 2.00000 143 -4.3866 2.00000 144 -4.3257 2.00000 145 -4.2890 2.00000 146 -4.2533 2.00000 147 -3.9582 2.00000 148 -3.9520 2.00000 149 -3.8037 2.00000 150 -3.7826 2.00000 151 -3.7161 2.00000 152 -3.7146 2.00000 153 -3.5096 2.00000 154 -3.4489 2.00000 155 -2.4485 2.00000 156 -2.4216 2.00000 157 -2.2362 2.00000 158 -2.1853 2.00000 159 -1.9596 2.00000 160 -1.9477 2.00000 161 -1.1422 0.00000 162 -0.4305 0.00000 163 0.3469 0.00000 164 0.5102 0.00000 165 0.7268 0.00000 166 1.2082 0.00000 167 1.4666 0.00000 168 1.6686 0.00000 169 1.8331 0.00000 170 1.8597 0.00000 171 2.1741 0.00000 172 2.3452 0.00000 173 2.4679 0.00000 174 2.4739 0.00000 175 2.5809 0.00000 176 2.7068 0.00000 177 2.8072 0.00000 178 2.8873 0.00000 179 3.0717 0.00000 180 3.0756 0.00000 181 3.1123 0.00000 182 3.1555 0.00000 183 3.2954 0.00000 184 3.3676 0.00000 185 3.3911 0.00000 186 3.4757 0.00000 187 3.5223 0.00000 188 3.6205 0.00000 189 3.7858 0.00000 190 3.8262 0.00000 191 3.9132 0.00000 192 4.0150 0.00000 193 4.2040 0.00000 194 4.2566 0.00000 195 4.3255 0.00000 196 4.3630 0.00000 197 4.4005 0.00000 198 4.5153 0.00000 199 4.6130 0.00000 200 4.6280 0.00000 201 4.7847 0.00000 202 4.8090 0.00000 203 4.8712 0.00000 204 4.9974 0.00000 205 5.0329 0.00000 206 5.0947 0.00000 207 5.1406 0.00000 208 5.2247 0.00000 209 5.2803 0.00000 210 5.3889 0.00000 211 5.4202 0.00000 212 5.4499 0.00000 213 5.5520 0.00000 214 5.5723 0.00000 215 5.6512 0.00000 216 5.6727 0.00000 217 5.7339 0.00000 218 5.7736 0.00000 219 5.8045 0.00000 220 5.8221 0.00000 221 5.9051 0.00000 222 5.9332 0.00000 223 6.0247 0.00000 224 6.0330 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5433 2.00000 2 -28.5433 2.00000 3 -26.3493 2.00000 4 -26.3493 2.00000 5 -25.6924 2.00000 6 -25.6924 2.00000 7 -25.5619 2.00000 8 -25.5619 2.00000 9 -25.2469 2.00000 10 -25.2469 2.00000 11 -25.1045 2.00000 12 -25.1045 2.00000 13 -24.6330 2.00000 14 -24.6330 2.00000 15 -24.4568 2.00000 16 -24.4568 2.00000 17 -24.4009 2.00000 18 -24.4009 2.00000 19 -24.3383 2.00000 20 -24.3383 2.00000 21 -24.1181 2.00000 22 -24.1181 2.00000 23 -23.3252 2.00000 24 -23.3252 2.00000 25 -23.2181 2.00000 26 -23.2181 2.00000 27 -22.1958 2.00000 28 -22.1958 2.00000 29 -21.8416 2.00000 30 -21.8416 2.00000 31 -21.6124 2.00000 32 -21.6124 2.00000 33 -21.2467 2.00000 34 -21.2467 2.00000 35 -20.3675 2.00000 36 -20.3675 2.00000 37 -20.2887 2.00000 38 -20.2887 2.00000 39 -20.0860 2.00000 40 -20.0860 2.00000 41 -14.7130 2.00000 42 -14.7130 2.00000 43 -14.1944 2.00000 44 -14.1944 2.00000 45 -13.6476 2.00000 46 -13.6476 2.00000 47 -13.4662 2.00000 48 -13.4662 2.00000 49 -12.9260 2.00000 50 -12.9260 2.00000 51 -12.8160 2.00000 52 -12.8160 2.00000 53 -12.6528 2.00000 54 -12.6528 2.00000 55 -11.9276 2.00000 56 -11.9276 2.00000 57 -11.6763 2.00000 58 -11.6763 2.00000 59 -11.5065 2.00000 60 -11.5065 2.00000 61 -11.3043 2.00000 62 -11.3043 2.00000 63 -10.9687 2.00000 64 -10.9687 2.00000 65 -10.8094 2.00000 66 -10.8094 2.00000 67 -10.7603 2.00000 68 -10.7603 2.00000 69 -10.5756 2.00000 70 -10.5756 2.00000 71 -10.3228 2.00000 72 -10.3228 2.00000 73 -10.1149 2.00000 74 -10.1149 2.00000 75 -10.0332 2.00000 76 -10.0332 2.00000 77 -9.8607 2.00000 78 -9.8607 2.00000 79 -9.7531 2.00000 80 -9.7531 2.00000 81 -9.6931 2.00000 82 -9.6931 2.00000 83 -9.5766 2.00000 84 -9.5766 2.00000 85 -8.9992 2.00000 86 -8.9992 2.00000 87 -8.7164 2.00000 88 -8.7164 2.00000 89 -8.5229 2.00000 90 -8.5229 2.00000 91 -8.4677 2.00000 92 -8.4677 2.00000 93 -8.3357 2.00000 94 -8.3357 2.00000 95 -8.1829 2.00000 96 -8.1829 2.00000 97 -8.1229 2.00000 98 -8.1229 2.00000 99 -8.0398 2.00000 100 -8.0398 2.00000 101 -7.9769 2.00000 102 -7.9769 2.00000 103 -7.8690 2.00000 104 -7.8690 2.00000 105 -7.7825 2.00000 106 -7.7825 2.00000 107 -7.7494 2.00000 108 -7.7494 2.00000 109 -7.5841 2.00000 110 -7.5841 2.00000 111 -7.5060 2.00000 112 -7.5060 2.00000 113 -7.4785 2.00000 114 -7.4785 2.00000 115 -7.1090 2.00000 116 -7.1090 2.00000 117 -6.8846 2.00000 118 -6.8846 2.00000 119 -6.7185 2.00000 120 -6.7185 2.00000 121 -6.6978 2.00000 122 -6.6978 2.00000 123 -6.4555 2.00000 124 -6.4555 2.00000 125 -6.3317 2.00000 126 -6.3317 2.00000 127 -6.2309 2.00000 128 -6.2309 2.00000 129 -6.1695 2.00000 130 -6.1695 2.00000 131 -6.0351 2.00000 132 -6.0351 2.00000 133 -5.3587 2.00000 134 -5.3587 2.00000 135 -5.2981 2.00000 136 -5.2981 2.00000 137 -5.0562 2.00000 138 -5.0562 2.00000 139 -4.8212 2.00000 140 -4.8212 2.00000 141 -4.5090 2.00000 142 -4.5090 2.00000 143 -4.3476 2.00000 144 -4.3476 2.00000 145 -4.2804 2.00000 146 -4.2804 2.00000 147 -3.9473 2.00000 148 -3.9473 2.00000 149 -3.7859 2.00000 150 -3.7859 2.00000 151 -3.7348 2.00000 152 -3.7348 2.00000 153 -3.4828 2.00000 154 -3.4828 2.00000 155 -2.4397 2.00000 156 -2.4397 2.00000 157 -2.2135 2.00000 158 -2.2135 2.00000 159 -1.9517 2.00000 160 -1.9517 2.00000 161 -1.0625 0.00000 162 -1.0625 0.00000 163 0.4073 0.00000 164 0.4073 0.00000 165 1.2331 0.00000 166 1.2331 0.00000 167 1.5794 0.00000 168 1.5794 0.00000 169 1.9400 0.00000 170 1.9400 0.00000 171 2.1786 0.00000 172 2.1786 0.00000 173 2.4932 0.00000 174 2.4932 0.00000 175 2.6459 0.00000 176 2.6459 0.00000 177 2.8784 0.00000 178 2.8784 0.00000 179 2.9894 0.00000 180 2.9894 0.00000 181 3.0996 0.00000 182 3.0996 0.00000 183 3.2192 0.00000 184 3.2192 0.00000 185 3.4552 0.00000 186 3.4552 0.00000 187 3.5854 0.00000 188 3.5854 0.00000 189 3.6893 0.00000 190 3.6893 0.00000 191 3.9100 0.00000 192 3.9100 0.00000 193 4.2701 0.00000 194 4.2701 0.00000 195 4.3707 0.00000 196 4.3707 0.00000 197 4.4880 0.00000 198 4.4880 0.00000 199 4.6100 0.00000 200 4.6100 0.00000 201 4.7962 0.00000 202 4.7962 0.00000 203 4.9246 0.00000 204 4.9246 0.00000 205 4.9920 0.00000 206 4.9920 0.00000 207 5.2038 0.00000 208 5.2038 0.00000 209 5.2425 0.00000 210 5.2425 0.00000 211 5.4489 0.00000 212 5.4489 0.00000 213 5.5094 0.00000 214 5.5094 0.00000 215 5.6076 0.00000 216 5.6076 0.00000 217 5.7302 0.00000 218 5.7302 0.00000 219 5.8581 0.00000 220 5.8581 0.00000 221 5.9218 0.00000 222 5.9218 0.00000 223 5.9942 0.00000 224 5.9942 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5413 2.00000 2 -28.5411 2.00000 3 -26.3500 2.00000 4 -26.3476 2.00000 5 -25.6853 2.00000 6 -25.6753 2.00000 7 -25.5850 2.00000 8 -25.5775 2.00000 9 -25.2433 2.00000 10 -25.2221 2.00000 11 -25.1306 2.00000 12 -25.1170 2.00000 13 -24.6961 2.00000 14 -24.6932 2.00000 15 -24.4567 2.00000 16 -24.4564 2.00000 17 -24.4540 2.00000 18 -24.4410 2.00000 19 -24.2220 2.00000 20 -24.2207 2.00000 21 -24.1058 2.00000 22 -24.1057 2.00000 23 -23.3334 2.00000 24 -23.3197 2.00000 25 -23.2182 2.00000 26 -23.2168 2.00000 27 -22.1940 2.00000 28 -22.1910 2.00000 29 -21.8834 2.00000 30 -21.8711 2.00000 31 -21.5974 2.00000 32 -21.5647 2.00000 33 -21.2671 2.00000 34 -21.2118 2.00000 35 -20.3871 2.00000 36 -20.3470 2.00000 37 -20.3035 2.00000 38 -20.3011 2.00000 39 -20.1072 2.00000 40 -20.0525 2.00000 41 -14.7775 2.00000 42 -14.7396 2.00000 43 -14.2024 2.00000 44 -14.1863 2.00000 45 -13.7648 2.00000 46 -13.7446 2.00000 47 -13.4295 2.00000 48 -13.3846 2.00000 49 -13.1049 2.00000 50 -13.0655 2.00000 51 -12.8259 2.00000 52 -12.7761 2.00000 53 -12.5615 2.00000 54 -12.5598 2.00000 55 -11.8769 2.00000 56 -11.7975 2.00000 57 -11.7073 2.00000 58 -11.6818 2.00000 59 -11.4710 2.00000 60 -11.3383 2.00000 61 -11.3229 2.00000 62 -11.1715 2.00000 63 -11.0083 2.00000 64 -10.9326 2.00000 65 -10.8326 2.00000 66 -10.8323 2.00000 67 -10.7778 2.00000 68 -10.6802 2.00000 69 -10.6116 2.00000 70 -10.4468 2.00000 71 -10.2736 2.00000 72 -10.2336 2.00000 73 -10.1077 2.00000 74 -10.1061 2.00000 75 -10.0608 2.00000 76 -10.0030 2.00000 77 -9.9946 2.00000 78 -9.9712 2.00000 79 -9.7241 2.00000 80 -9.7111 2.00000 81 -9.7051 2.00000 82 -9.6729 2.00000 83 -9.5421 2.00000 84 -9.5316 2.00000 85 -9.0819 2.00000 86 -9.0320 2.00000 87 -8.7654 2.00000 88 -8.7599 2.00000 89 -8.6344 2.00000 90 -8.5648 2.00000 91 -8.3995 2.00000 92 -8.3741 2.00000 93 -8.3090 2.00000 94 -8.3075 2.00000 95 -8.1983 2.00000 96 -8.1971 2.00000 97 -8.1286 2.00000 98 -8.1257 2.00000 99 -8.0903 2.00000 100 -8.0691 2.00000 101 -8.0081 2.00000 102 -7.9930 2.00000 103 -7.8995 2.00000 104 -7.8747 2.00000 105 -7.7921 2.00000 106 -7.7780 2.00000 107 -7.6895 2.00000 108 -7.6778 2.00000 109 -7.6059 2.00000 110 -7.5851 2.00000 111 -7.5700 2.00000 112 -7.4939 2.00000 113 -7.4798 2.00000 114 -7.4387 2.00000 115 -7.1907 2.00000 116 -7.0495 2.00000 117 -6.9959 2.00000 118 -6.7783 2.00000 119 -6.7535 2.00000 120 -6.7319 2.00000 121 -6.7029 2.00000 122 -6.6425 2.00000 123 -6.4808 2.00000 124 -6.4006 2.00000 125 -6.3784 2.00000 126 -6.2955 2.00000 127 -6.2863 2.00000 128 -6.2402 2.00000 129 -6.2016 2.00000 130 -6.1873 2.00000 131 -6.0944 2.00000 132 -6.0920 2.00000 133 -5.4595 2.00000 134 -5.3713 2.00000 135 -5.3177 2.00000 136 -5.2344 2.00000 137 -5.0459 2.00000 138 -5.0022 2.00000 139 -4.8694 2.00000 140 -4.8449 2.00000 141 -4.5547 2.00000 142 -4.4521 2.00000 143 -4.4160 2.00000 144 -4.3450 2.00000 145 -4.2724 2.00000 146 -4.2518 2.00000 147 -3.9554 2.00000 148 -3.9457 2.00000 149 -3.8353 2.00000 150 -3.7625 2.00000 151 -3.7294 2.00000 152 -3.7212 2.00000 153 -3.4927 2.00000 154 -3.4486 2.00000 155 -2.4600 2.00000 156 -2.4191 2.00000 157 -2.2451 2.00000 158 -2.1709 2.00000 159 -1.9619 2.00000 160 -1.9412 2.00000 161 -0.8570 0.00000 162 -0.7413 0.00000 163 0.2498 0.00000 164 0.3140 0.00000 165 0.9726 0.00000 166 1.0622 0.00000 167 1.5191 0.00000 168 1.6999 0.00000 169 2.0566 0.00000 170 2.0961 0.00000 171 2.2270 0.00000 172 2.2860 0.00000 173 2.4343 0.00000 174 2.5665 0.00000 175 2.6672 0.00000 176 2.6789 0.00000 177 2.8015 0.00000 178 2.9166 0.00000 179 3.0143 0.00000 180 3.1042 0.00000 181 3.1305 0.00000 182 3.1543 0.00000 183 3.2571 0.00000 184 3.2596 0.00000 185 3.3284 0.00000 186 3.4520 0.00000 187 3.5517 0.00000 188 3.5867 0.00000 189 3.6856 0.00000 190 3.7049 0.00000 191 3.9203 0.00000 192 3.9362 0.00000 193 4.1568 0.00000 194 4.1639 0.00000 195 4.3108 0.00000 196 4.3937 0.00000 197 4.5084 0.00000 198 4.5209 0.00000 199 4.6708 0.00000 200 4.6809 0.00000 201 4.7948 0.00000 202 4.8424 0.00000 203 4.8493 0.00000 204 4.9658 0.00000 205 4.9684 0.00000 206 5.0043 0.00000 207 5.0600 0.00000 208 5.1819 0.00000 209 5.2235 0.00000 210 5.3438 0.00000 211 5.3993 0.00000 212 5.4686 0.00000 213 5.5955 0.00000 214 5.6016 0.00000 215 5.6449 0.00000 216 5.6462 0.00000 217 5.6960 0.00000 218 5.7011 0.00000 219 5.7524 0.00000 220 5.8350 0.00000 221 5.8721 0.00000 222 5.8998 0.00000 223 5.9408 0.00000 224 5.9940 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.017 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.006 0.017 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.003 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.006 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289026 Edisp (eV): -5.33173 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79187.24524 79622.10684-86131.58751 -395.68034 380.67703 327.69142 Hartree 83977.07844 84314.37256-78363.91679 -206.00740 184.09912 190.38889 E(xc) -1470.82638 -1470.12515 -1473.73019 -0.95184 1.03821 0.89637 Local ************************160132.34427 566.03292 -525.34641 -490.46677 n-local -843.22460 -835.16981 -857.20789 -2.77652 0.73980 1.04405 augment 207.62591 208.44264 219.82445 2.28662 -2.55766 -1.68532 Kinetic 6076.42499 6074.20645 6264.27650 37.70483 -38.30739 -28.72790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76998 -6.56847 -5.90893 0.09933 -0.08885 -0.00710 ------------------------------------------------------------------------------------- Total 3.60652 0.89319 -3.16746 0.70760 0.25385 -0.86635 in kB 3.11316 0.77100 -2.73416 0.61080 0.21912 -0.74783 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.356E+01 0.578E+00 0.147E+03 -.284E+01 -.196E+00 -.148E+03 -.726E+00 -.417E+00 0.141E+01 -.810E-05 -.139E-03 -.297E-03 0.356E+01 0.578E+00 0.147E+03 -.284E+01 -.196E+00 -.148E+03 -.726E+00 -.417E+00 0.141E+01 -.810E-05 -.139E-03 -.297E-03 -.739E+00 0.112E+01 -.281E+03 0.529E+00 -.174E+01 0.280E+03 0.210E+00 0.593E+00 0.110E+01 -.324E-03 0.432E-04 -.547E-03 -.739E+00 0.112E+01 -.281E+03 0.529E+00 -.174E+01 0.280E+03 0.210E+00 0.593E+00 0.110E+01 -.324E-03 0.432E-04 -.547E-03 -.864E+01 -.600E+01 -.292E+03 0.734E+01 0.752E+01 0.286E+03 0.125E+01 -.152E+01 0.585E+01 0.946E-03 0.320E-03 -.470E-03 0.482E+01 0.361E+01 0.993E+03 -.599E+01 -.646E+01 -.999E+03 0.122E+01 0.285E+01 0.607E+01 -.660E-03 0.233E-03 -.128E-02 -.864E+01 -.600E+01 -.292E+03 0.734E+01 0.752E+01 0.286E+03 0.125E+01 -.152E+01 0.585E+01 0.946E-03 0.320E-03 -.470E-03 0.482E+01 0.361E+01 0.993E+03 -.599E+01 -.646E+01 -.999E+03 0.122E+01 0.285E+01 0.607E+01 -.660E-03 0.233E-03 -.128E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.975E+01 -.173E-02 0.625E-03 0.452E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.256E+02 0.193E+02 0.341E-02 -.149E-02 -.211E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.975E+01 -.173E-02 0.625E-03 0.452E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.256E+02 0.193E+02 0.341E-02 -.149E-02 -.211E-02 -.114E+02 -.859E+02 -.868E+03 0.128E+02 0.963E+02 0.899E+03 -.138E+01 -.104E+02 -.307E+02 -.783E-03 -.112E-03 -.115E-02 -.174E+02 0.235E+03 0.125E+04 0.209E+02 -.277E+03 -.129E+04 -.352E+01 0.422E+02 0.328E+02 0.531E-02 -.263E-02 0.550E-03 -.114E+02 -.859E+02 -.868E+03 0.128E+02 0.963E+02 0.899E+03 -.138E+01 -.104E+02 -.307E+02 -.783E-03 -.112E-03 -.115E-02 -.174E+02 0.235E+03 0.125E+04 0.209E+02 -.277E+03 -.129E+04 -.352E+01 0.422E+02 0.328E+02 0.531E-02 -.263E-02 0.550E-03 0.159E+01 -.206E+03 0.264E+02 -.266E+01 0.248E+03 -.564E+02 0.110E+01 -.413E+02 0.300E+02 0.866E-03 0.647E-03 0.144E-02 0.613E+02 0.996E+02 0.478E+03 -.663E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.305E-02 -.661E-03 0.120E-03 0.159E+01 -.206E+03 0.264E+02 -.266E+01 0.248E+03 -.564E+02 0.110E+01 -.413E+02 0.300E+02 0.866E-03 0.647E-03 0.144E-02 0.613E+02 0.996E+02 0.478E+03 -.663E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.305E-02 -.661E-03 0.120E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.345E+02 0.262E+02 0.884E+01 -.135E-02 0.130E-02 -.230E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.370E-02 -.254E-03 0.924E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.345E+02 0.262E+02 0.884E+01 -.135E-02 0.130E-02 -.230E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 0.370E-02 -.254E-03 0.924E-03 -.102E+02 -.167E+02 0.200E+03 -.271E+01 0.108E+02 -.236E+03 0.129E+02 0.593E+01 0.359E+02 0.369E-02 -.753E-03 -.978E-03 0.192E+02 0.293E+02 0.599E+03 -.104E+02 -.407E+02 -.572E+03 -.887E+01 0.114E+02 -.270E+02 0.249E-02 -.109E-02 0.123E-02 -.102E+02 -.167E+02 0.200E+03 -.271E+01 0.108E+02 -.236E+03 0.129E+02 0.593E+01 0.359E+02 0.369E-02 -.753E-03 -.978E-03 0.192E+02 0.293E+02 0.599E+03 -.104E+02 -.407E+02 -.572E+03 -.887E+01 0.114E+02 -.270E+02 0.249E-02 -.109E-02 0.123E-02 -.336E+02 0.400E+02 0.937E+02 0.690E+02 -.513E+02 -.734E+02 -.354E+02 0.113E+02 -.203E+02 0.190E-02 -.567E-02 0.325E-05 0.465E+02 -.551E+02 0.744E+03 -.701E+02 0.632E+02 -.734E+03 0.235E+02 -.807E+01 -.104E+02 0.318E-02 0.167E-02 -.293E-02 -.336E+02 0.400E+02 0.937E+02 0.690E+02 -.513E+02 -.734E+02 -.354E+02 0.113E+02 -.203E+02 0.190E-02 -.567E-02 0.325E-05 0.465E+02 -.551E+02 0.744E+03 -.701E+02 0.632E+02 -.734E+03 0.235E+02 -.807E+01 -.104E+02 0.318E-02 0.167E-02 -.293E-02 0.533E+02 -.285E+02 0.176E+03 -.745E+02 0.390E+02 -.146E+03 0.211E+02 -.105E+02 -.300E+02 0.340E-02 0.270E-02 -.601E-03 -.569E+02 -.104E+02 0.514E+03 0.427E+02 -.284E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.134E-02 -.626E-03 0.170E-02 0.533E+02 -.285E+02 0.176E+03 -.745E+02 0.390E+02 -.146E+03 0.211E+02 -.105E+02 -.300E+02 0.340E-02 0.270E-02 -.601E-03 -.569E+02 -.104E+02 0.514E+03 0.427E+02 -.284E+01 -.488E+03 0.141E+02 0.132E+02 -.263E+02 0.134E-02 -.626E-03 0.170E-02 0.159E+01 -.736E+01 -.763E+03 -.190E+02 0.923E+01 0.791E+03 0.175E+02 -.184E+01 -.282E+02 -.149E-02 -.531E-03 0.148E-02 0.359E+02 0.573E+01 -.109E+04 -.570E+02 0.999E+01 0.112E+04 0.212E+02 -.157E+02 -.283E+02 -.316E-02 -.352E-02 -.281E-02 0.159E+01 -.736E+01 -.763E+03 -.190E+02 0.923E+01 0.791E+03 0.175E+02 -.184E+01 -.282E+02 -.149E-02 -.531E-03 0.148E-02 0.359E+02 0.573E+01 -.109E+04 -.570E+02 0.999E+01 0.112E+04 0.212E+02 -.157E+02 -.283E+02 -.316E-02 -.352E-02 -.281E-02 0.223E+01 0.170E+00 -.780E+03 0.146E+02 0.272E+01 0.807E+03 -.168E+02 -.289E+01 -.268E+02 -.462E-02 0.285E-03 -.488E-02 -.344E+02 0.960E+01 -.108E+04 0.561E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.433E-02 0.110E-02 -.286E-02 0.223E+01 0.170E+00 -.780E+03 0.146E+02 0.272E+01 0.807E+03 -.168E+02 -.289E+01 -.268E+02 -.462E-02 0.285E-03 -.488E-02 -.344E+02 0.960E+01 -.108E+04 0.561E+02 0.816E+01 0.111E+04 -.217E+02 -.177E+02 -.268E+02 -.433E-02 0.110E-02 -.286E-02 -.356E+02 -.244E+02 -.110E+04 0.644E+02 0.242E+02 0.107E+04 -.288E+02 0.208E+00 0.306E+02 -.778E-02 0.353E-02 -.293E-02 0.512E+01 -.753E+01 -.396E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.269E-02 0.687E-03 -.131E-02 -.356E+02 -.244E+02 -.110E+04 0.644E+02 0.242E+02 0.107E+04 -.288E+02 0.208E+00 0.306E+02 -.778E-02 0.353E-02 -.293E-02 0.512E+01 -.753E+01 -.396E+03 -.382E+01 0.228E+02 0.420E+03 -.131E+01 -.153E+02 -.249E+02 -.269E-02 0.687E-03 -.131E-02 0.122E+02 -.531E+02 -.235E+02 -.142E+02 0.594E+02 0.285E+02 0.206E+01 -.634E+01 -.499E+01 0.125E-03 -.110E-04 -.771E-04 0.189E+01 0.124E+02 0.174E+03 -.111E+00 -.153E+02 -.178E+03 -.176E+01 0.288E+01 0.449E+01 0.872E-04 -.437E-04 -.124E-03 0.122E+02 -.531E+02 -.235E+02 -.142E+02 0.594E+02 0.285E+02 0.206E+01 -.634E+01 -.499E+01 0.125E-03 -.110E-04 -.771E-04 0.189E+01 0.124E+02 0.174E+03 -.111E+00 -.153E+02 -.178E+03 -.176E+01 0.288E+01 0.449E+01 0.872E-04 -.437E-04 -.124E-03 -.482E+02 0.300E+02 -.707E+01 0.543E+02 -.344E+02 0.106E+02 -.603E+01 0.438E+01 -.355E+01 -.116E-03 0.937E-04 -.247E-03 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.239E+01 -.670E-04 0.104E-03 -.151E-03 -.482E+02 0.300E+02 -.707E+01 0.543E+02 -.344E+02 0.106E+02 -.603E+01 0.438E+01 -.355E+01 -.116E-03 0.937E-04 -.247E-03 0.412E+02 -.240E+02 0.138E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.239E+01 -.670E-04 0.104E-03 -.151E-03 0.567E+02 0.493E+02 0.606E+02 -.626E+02 -.541E+02 -.638E+02 0.597E+01 0.485E+01 0.321E+01 0.597E-04 -.323E-03 -.151E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.612E+01 -.380E+01 -.448E+00 -.175E-03 -.134E-03 -.277E-03 0.567E+02 0.493E+02 0.606E+02 -.626E+02 -.541E+02 -.638E+02 0.597E+01 0.485E+01 0.321E+01 0.597E-04 -.323E-03 -.151E-03 -.351E+02 -.234E+02 0.113E+03 0.412E+02 0.272E+02 -.112E+03 -.612E+01 -.380E+01 -.448E+00 -.175E-03 -.134E-03 -.277E-03 0.259E+02 -.602E+02 0.216E+02 -.288E+02 0.678E+02 -.220E+02 0.286E+01 -.751E+01 0.487E+00 -.661E-04 0.195E-03 -.922E-04 -.968E+01 0.236E+02 0.191E+03 0.104E+02 -.291E+02 -.195E+03 -.678E+00 0.559E+01 0.466E+01 0.967E-04 0.156E-03 -.212E-03 0.259E+02 -.602E+02 0.216E+02 -.288E+02 0.678E+02 -.220E+02 0.286E+01 -.751E+01 0.487E+00 -.661E-04 0.195E-03 -.922E-04 -.968E+01 0.236E+02 0.191E+03 0.104E+02 -.291E+02 -.195E+03 -.678E+00 0.559E+01 0.466E+01 0.967E-04 0.156E-03 -.212E-03 -.692E+02 -.168E+02 0.714E+02 0.766E+02 0.178E+02 -.742E+02 -.739E+01 -.105E+01 0.282E+01 -.142E-03 0.134E-03 -.599E-04 -.220E+00 -.274E+01 0.160E+03 -.299E+01 0.327E+01 -.165E+03 0.322E+01 -.535E+00 0.458E+01 -.243E-03 0.539E-04 -.466E-03 -.692E+02 -.168E+02 0.714E+02 0.766E+02 0.178E+02 -.742E+02 -.739E+01 -.105E+01 0.282E+01 -.142E-03 0.134E-03 -.599E-04 -.220E+00 -.274E+01 0.160E+03 -.299E+01 0.327E+01 -.165E+03 0.322E+01 -.535E+00 0.458E+01 -.243E-03 0.539E-04 -.466E-03 0.295E+02 0.275E+02 0.816E+02 -.316E+02 -.314E+02 -.855E+02 0.215E+01 0.392E+01 0.379E+01 0.258E-04 0.324E-04 -.295E-03 -.604E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.685E+01 -.393E+01 0.163E+01 0.249E-03 0.125E-03 -.110E-03 0.295E+02 0.275E+02 0.816E+02 -.316E+02 -.314E+02 -.855E+02 0.215E+01 0.392E+01 0.379E+01 0.258E-04 0.324E-04 -.295E-03 -.604E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.685E+01 -.393E+01 0.163E+01 0.249E-03 0.125E-03 -.110E-03 0.291E+01 -.207E+02 -.412E+02 -.407E+01 0.249E+02 0.355E+02 0.119E+01 -.422E+01 0.567E+01 -.118E-03 0.255E-03 -.331E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.284E+00 0.711E+01 0.266E+01 -.545E-04 -.223E-03 -.314E-03 0.291E+01 -.207E+02 -.412E+02 -.407E+01 0.249E+02 0.355E+02 0.119E+01 -.422E+01 0.567E+01 -.118E-03 0.255E-03 -.331E-03 0.161E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.284E+00 0.711E+01 0.266E+01 -.545E-04 -.223E-03 -.314E-03 -.489E+02 0.137E+02 -.105E+03 0.551E+02 -.176E+02 0.104E+03 -.618E+01 0.398E+01 0.140E+01 0.243E-03 -.129E-03 -.216E-03 -.510E+02 -.210E+02 -.150E+03 0.574E+02 0.235E+02 0.147E+03 -.635E+01 -.254E+01 0.305E+01 0.261E-03 -.975E-04 -.441E-03 -.489E+02 0.137E+02 -.105E+03 0.551E+02 -.176E+02 0.104E+03 -.618E+01 0.398E+01 0.140E+01 0.243E-03 -.129E-03 -.216E-03 -.510E+02 -.210E+02 -.150E+03 0.574E+02 0.235E+02 0.147E+03 -.635E+01 -.254E+01 0.305E+01 0.261E-03 -.975E-04 -.441E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.104E+03 0.603E+01 0.405E+01 0.149E+01 0.271E-03 0.244E-03 -.219E-03 0.511E+02 -.174E+02 -.147E+03 -.575E+02 0.198E+02 0.143E+03 0.645E+01 -.233E+01 0.321E+01 0.204E-03 -.665E-04 -.112E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.104E+03 0.603E+01 0.405E+01 0.149E+01 0.271E-03 0.244E-03 -.219E-03 0.511E+02 -.174E+02 -.147E+03 -.575E+02 0.198E+02 0.143E+03 0.645E+01 -.233E+01 0.321E+01 0.204E-03 -.665E-04 -.112E-03 -.317E+01 -.139E+02 -.459E+02 0.429E+01 0.177E+02 0.406E+02 -.114E+01 -.379E+01 0.533E+01 -.275E-03 -.355E-03 0.109E-03 -.135E+02 0.663E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.111E+00 0.752E+01 0.205E+01 -.217E-03 0.242E-03 -.247E-03 -.317E+01 -.139E+02 -.459E+02 0.429E+01 0.177E+02 0.406E+02 -.114E+01 -.379E+01 0.533E+01 -.275E-03 -.355E-03 0.109E-03 -.135E+02 0.663E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.111E+00 0.752E+01 0.205E+01 -.217E-03 0.242E-03 -.247E-03 0.525E+02 -.623E+02 -.204E+03 -.579E+02 0.686E+02 0.205E+03 0.539E+01 -.629E+01 -.140E+01 -.459E-04 -.232E-03 -.401E-03 0.389E+02 0.112E+02 -.317E+01 -.455E+02 -.128E+02 -.926E+00 0.665E+01 0.160E+01 0.407E+01 -.550E-04 0.103E-03 -.479E-04 0.525E+02 -.623E+02 -.204E+03 -.579E+02 0.686E+02 0.205E+03 0.539E+01 -.629E+01 -.140E+01 -.459E-04 -.232E-03 -.401E-03 0.389E+02 0.112E+02 -.317E+01 -.455E+02 -.128E+02 -.926E+00 0.665E+01 0.160E+01 0.407E+01 -.550E-04 0.103E-03 -.479E-04 0.288E+01 0.516E+02 -.248E+03 -.319E+01 -.571E+02 0.255E+03 0.297E+00 0.556E+01 -.637E+01 -.260E-03 0.853E-04 -.268E-03 -.333E+02 0.218E+02 -.563E+01 0.396E+02 -.245E+02 0.170E+01 -.632E+01 0.266E+01 0.390E+01 -.391E-04 -.102E-04 -.163E-03 0.288E+01 0.516E+02 -.248E+03 -.319E+01 -.571E+02 0.255E+03 0.297E+00 0.556E+01 -.637E+01 -.260E-03 0.853E-04 -.268E-03 -.333E+02 0.218E+02 -.563E+01 0.396E+02 -.245E+02 0.170E+01 -.632E+01 0.266E+01 0.390E+01 -.391E-04 -.102E-04 -.163E-03 ----------------------------------------------------------------------------------------------- 0.419E+01 0.303E+02 0.152E+03 0.526E-12 -.675E-13 0.695E-12 -.420E+01 -.303E+02 -.152E+03 0.821E-02 -.830E-02 -.489E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16546 -0.14796 15.14249 0.002182 -0.020943 -0.015401 3.43977 4.80234 15.14249 0.002182 -0.020943 -0.015401 6.90775 9.14155 21.21968 -0.004979 -0.028004 0.001037 3.30252 4.19126 21.21968 -0.004979 -0.028004 0.001037 3.22292 8.19634 19.01130 -0.041550 -0.004364 -0.045632 3.88377 1.50197 12.64657 0.059078 0.006100 0.012285 6.82816 3.24604 19.01130 -0.041550 -0.004364 -0.045632 0.27854 6.45226 12.64657 0.059078 0.006100 0.012285 0.85501 2.44533 18.79400 -0.001719 0.038553 0.014893 6.39186 7.38191 12.31040 -0.049732 0.019406 -0.003857 4.46025 7.39562 18.79400 -0.001719 0.038553 0.014893 2.78662 2.43161 12.31040 -0.049732 0.019406 -0.003857 3.29158 8.72506 20.49026 0.024222 0.011417 -0.011766 3.98266 0.34002 11.79898 -0.006521 -0.040345 -0.006025 6.89681 3.77476 20.49026 0.024222 0.011417 -0.011766 0.37743 5.29032 11.79898 -0.006521 -0.040345 -0.006025 3.11755 9.35976 18.15853 0.033578 -0.021067 0.018494 3.63298 0.99280 14.11802 -0.027563 -0.011852 0.001517 6.72278 4.40946 18.15853 0.033578 -0.021067 0.018494 0.02774 5.94309 14.11802 -0.027563 -0.011852 0.001517 2.04999 7.29530 18.92481 -0.007483 -0.020866 0.000469 5.18111 2.27631 12.72571 0.043666 0.014380 0.010117 5.65522 2.34500 18.92481 -0.007483 -0.020866 0.000469 1.57587 7.22660 12.72571 0.043666 0.014380 0.010117 1.16243 0.62498 16.57591 -0.020012 0.027910 -0.001288 5.47677 8.76279 14.21299 -0.018551 0.041053 0.001210 4.76766 5.57528 16.57591 -0.020012 0.027910 -0.001288 1.87153 3.81250 14.21299 -0.018551 0.041053 0.001210 1.89459 5.10402 16.65174 0.008298 -0.039204 -0.000553 4.93768 4.62148 13.86535 -0.020708 0.024591 0.028489 5.49982 0.15373 16.65174 0.008298 -0.039204 -0.000553 1.33244 9.57178 13.86535 -0.020708 0.024591 0.028489 0.56704 7.73314 15.88287 0.020798 0.009311 0.031199 6.73616 1.87758 14.68056 -0.010583 0.002313 -0.014506 4.17228 2.78284 15.88287 0.020798 0.009311 0.031199 3.13093 6.82787 14.68056 -0.010583 0.002313 -0.014506 1.23754 0.57905 20.66031 0.014004 0.009254 -0.040677 1.20552 7.86780 21.98960 -0.016260 0.016766 0.013315 4.84277 5.52934 20.66031 0.014004 0.009254 -0.040677 4.81076 2.91751 21.98960 -0.016260 0.016766 0.013315 1.72822 5.50816 20.73544 0.019129 -0.015417 0.006683 1.80223 2.92070 21.97462 0.009319 0.032394 0.008680 5.33345 0.55787 20.73544 0.019129 -0.015417 0.006683 5.40746 7.87100 21.97462 0.009319 0.032394 0.008680 3.35513 5.15087 23.13754 -0.016525 0.014309 -0.000014 3.27645 3.39541 19.38270 -0.013189 -0.004290 -0.006531 6.96036 0.20058 23.13754 -0.016525 0.014309 -0.000014 6.88169 8.34571 19.38270 -0.013189 -0.004290 -0.006531 0.93394 1.35662 17.17693 0.012153 -0.019034 -0.014223 5.81190 8.22816 13.37995 0.021727 -0.023438 -0.008863 4.53917 6.30692 17.17693 0.012153 -0.019034 -0.014223 2.20666 3.27787 13.37995 0.021727 -0.023438 -0.008863 1.87104 0.11789 17.01715 0.025836 -0.012069 0.002549 4.79815 9.41422 13.89895 0.011940 -0.006039 0.012919 5.47627 5.06819 17.01715 0.025836 -0.012069 0.002549 1.19292 4.46393 13.89895 0.011940 -0.006039 0.012919 1.18328 4.55209 16.27400 -0.003577 -0.003289 -0.010269 5.79439 5.13732 13.92020 -0.010110 -0.020368 -0.010835 4.78851 9.50238 16.27400 -0.003577 -0.003289 -0.010269 2.18916 0.18703 13.92020 -0.010110 -0.020368 -0.010835 1.52905 6.01577 16.58152 -0.018282 0.046569 0.001696 5.04546 3.84919 13.23709 0.015384 0.003606 -0.000057 5.13429 1.06548 16.58152 -0.018282 0.046569 0.001696 1.44023 8.79948 13.23709 0.015384 0.003606 -0.000057 1.48005 7.85764 15.53079 -0.009304 -0.003886 0.001771 6.13845 1.98896 13.83035 -0.003519 -0.004679 0.008484 5.08529 2.90734 15.53079 -0.009304 -0.003886 0.001771 2.53321 6.93926 13.83035 -0.003519 -0.004679 0.008484 0.21532 7.03745 15.19123 0.007043 -0.008044 -0.021196 0.35853 2.35684 14.47192 0.017728 0.001453 0.004063 3.82055 2.08716 15.19123 0.007043 -0.008044 -0.021196 3.96376 7.30713 14.47192 0.017728 0.001453 0.004063 1.07897 1.16942 19.85930 0.016916 -0.004070 0.032988 1.17713 6.94081 21.62891 -0.018667 -0.009306 -0.006680 4.68420 6.11971 19.85930 0.016916 -0.004070 0.032988 4.78236 1.99051 21.62891 -0.018667 -0.009306 -0.006680 2.05794 0.04830 20.46152 -0.028239 0.022523 0.016837 2.04925 8.19673 21.57043 0.006985 -0.008885 -0.015917 5.66318 4.99860 20.46152 -0.028239 0.022523 0.016837 5.65448 3.24644 21.57043 0.006985 -0.008885 -0.015917 0.91968 4.96190 20.52410 -0.024467 -0.008911 0.007760 0.95726 3.21827 21.54107 -0.008290 -0.004689 0.008000 4.52492 0.01161 20.52410 -0.024467 -0.008911 0.007760 4.56250 8.16857 21.54107 -0.008290 -0.004689 0.008000 1.89523 6.09429 19.91825 -0.005651 0.030251 -0.010446 1.81227 1.96922 21.70036 0.006006 -0.024049 -0.009585 5.50046 1.14399 19.91825 -0.005651 0.030251 -0.010446 5.41751 6.91951 21.70036 0.006006 -0.024049 -0.009585 2.71840 5.86486 23.32013 0.011416 -0.012071 -0.019094 2.45735 3.18919 18.87430 0.005508 0.004193 0.014634 6.32364 0.91456 23.32013 0.011416 -0.012071 -0.019094 6.06259 8.13949 18.87430 0.005508 0.004193 0.014634 -0.30706 -0.42413 23.88063 -0.015991 0.000765 0.007125 0.45813 8.00765 18.89104 0.008558 0.002063 0.006200 3.29817 4.52617 23.88063 -0.015991 0.000765 0.007125 4.06336 3.05735 18.89104 0.008558 0.002063 0.006200 ----------------------------------------------------------------------------------- total drift: -0.002122 -0.000179 -0.003607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8049355573 eV energy without entropy= -504.8049355572 energy(sigma->0) = -504.80493556 d Force = 0.7104896E-03[ 0.507E-03, 0.914E-03] d Energy = 0.7501792E-03-0.397E-04 d Force =-0.1576858E+02[-0.158E+02,-0.158E+02] d Ewald =-0.1576858E+02 0.951E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7673349E-02 (-0.3766363E+00) number of electron 320.0000015 magnetization augmentation part 24.2892309 magnetization free energy = -0.499465528003E+03 energy without entropy= -0.499465528003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7419098E-02 (-0.8031551E-02) number of electron 320.0000015 magnetization augmentation part 24.2899316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 0.9110 free energy = -0.499472947101E+03 energy without entropy= -0.499472947101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3739056E-03 (-0.1656678E-03) number of electron 320.0000015 magnetization augmentation part 24.2899513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 0.9463 1.9568 free energy = -0.499472573195E+03 energy without entropy= -0.499472573195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1340568E-04 (-0.1908821E-03) number of electron 320.0000015 magnetization augmentation part 24.2897849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.1101 0.9251 0.9251 free energy = -0.499472559789E+03 energy without entropy= -0.499472559789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3067458E-04 (-0.4153824E-04) number of electron 320.0000015 magnetization augmentation part 24.2896701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.4324 0.8532 1.0188 1.0188 free energy = -0.499472529115E+03 energy without entropy= -0.499472529115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1085757E-04 (-0.6198944E-05) number of electron 320.0000015 magnetization augmentation part 24.2898062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 2.4466 1.1453 1.1453 0.8894 0.8894 free energy = -0.499472539972E+03 energy without entropy= -0.499472539972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3798661E-05 (-0.4363472E-06) number of electron 320.0000015 magnetization augmentation part 24.2898062 magnetization free energy = -0.499472543771E+03 energy without entropy= -0.499472543771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6440 2 -41.6440 3 -44.6489 4 -44.6489 5-100.1012 6 -96.0497 7-100.1012 8 -96.0497 9 -79.8746 10 -75.7240 11 -79.8746 12 -75.7240 13 -80.2020 14 -75.3188 15 -80.2020 16 -75.3188 17 -79.4392 18 -76.1858 19 -79.4392 20 -76.1858 21 -79.7732 22 -75.9508 23 -79.7732 24 -75.9508 25 -78.5535 26 -77.1164 27 -78.5535 28 -77.1164 29 -78.5112 30 -76.6341 31 -78.5112 32 -76.6341 33 -77.5612 34 -77.3181 35 -77.5612 36 -77.3181 37 -80.7768 38 -80.7436 39 -80.7768 40 -80.7436 41 -80.7538 42 -80.5808 43 -80.7538 44 -80.5808 45 -81.6556 46 -79.9094 47 -81.6556 48 -79.9094 49 -42.4875 50 -39.3812 51 -42.4875 52 -39.3812 53 -42.3304 54 -40.5620 55 -42.3304 56 -40.5620 57 -42.3498 58 -39.8508 59 -42.3498 60 -39.8508 61 -42.0522 62 -39.7692 63 -42.0522 64 -39.7692 65 -41.3821 66 -39.6762 67 -41.3821 68 -39.6762 69 -40.0371 70 -41.0464 71 -40.0371 72 -41.0464 73 -43.7445 74 -44.1844 75 -43.7445 76 -44.1844 77 -44.1302 78 -44.1570 79 -44.1302 80 -44.1570 81 -44.1117 82 -44.0838 83 -44.1117 84 -44.0838 85 -43.5273 86 -44.0758 87 -43.5273 88 -44.0758 89 -45.4752 90 -43.3031 91 -45.4752 92 -43.3031 93 -45.4919 94 -43.2497 95 -45.4919 96 -43.2497 E-fermi : -1.7119 XC(G=0): -4.2281 alpha+bet : -3.1374 Fermi energy: -1.7119305787 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5539 2.00000 2 -28.5358 2.00000 3 -26.3548 2.00000 4 -26.3449 2.00000 5 -25.7467 2.00000 6 -25.6542 2.00000 7 -25.5421 2.00000 8 -25.4615 2.00000 9 -25.4467 2.00000 10 -25.2178 2.00000 11 -25.0935 2.00000 12 -25.0457 2.00000 13 -24.6398 2.00000 14 -24.6311 2.00000 15 -24.4696 2.00000 16 -24.4477 2.00000 17 -24.4128 2.00000 18 -24.3945 2.00000 19 -24.3474 2.00000 20 -24.3312 2.00000 21 -24.1656 2.00000 22 -24.0668 2.00000 23 -23.3404 2.00000 24 -23.3134 2.00000 25 -23.2257 2.00000 26 -23.2207 2.00000 27 -22.1920 2.00000 28 -22.1909 2.00000 29 -21.8428 2.00000 30 -21.8371 2.00000 31 -21.6490 2.00000 32 -21.5665 2.00000 33 -21.3016 2.00000 34 -21.1913 2.00000 35 -20.4080 2.00000 36 -20.3397 2.00000 37 -20.3051 2.00000 38 -20.2797 2.00000 39 -20.1262 2.00000 40 -20.0514 2.00000 41 -14.8521 2.00000 42 -14.4654 2.00000 43 -14.2061 2.00000 44 -14.1818 2.00000 45 -13.8801 2.00000 46 -13.7568 2.00000 47 -13.4876 2.00000 48 -13.1643 2.00000 49 -12.9729 2.00000 50 -12.8408 2.00000 51 -12.8394 2.00000 52 -12.8387 2.00000 53 -12.6254 2.00000 54 -12.5959 2.00000 55 -12.0650 2.00000 56 -11.8734 2.00000 57 -11.8095 2.00000 58 -11.6630 2.00000 59 -11.6118 2.00000 60 -11.3402 2.00000 61 -11.3191 2.00000 62 -11.2435 2.00000 63 -11.0741 2.00000 64 -10.9416 2.00000 65 -10.8327 2.00000 66 -10.7420 2.00000 67 -10.7183 2.00000 68 -10.7095 2.00000 69 -10.5977 2.00000 70 -10.5045 2.00000 71 -10.4037 2.00000 72 -10.2770 2.00000 73 -10.2038 2.00000 74 -10.0667 2.00000 75 -10.0464 2.00000 76 -10.0432 2.00000 77 -9.9911 2.00000 78 -9.7845 2.00000 79 -9.7628 2.00000 80 -9.7480 2.00000 81 -9.7284 2.00000 82 -9.6402 2.00000 83 -9.6056 2.00000 84 -9.4887 2.00000 85 -9.1765 2.00000 86 -8.8959 2.00000 87 -8.7446 2.00000 88 -8.6899 2.00000 89 -8.5356 2.00000 90 -8.4915 2.00000 91 -8.4906 2.00000 92 -8.3787 2.00000 93 -8.3713 2.00000 94 -8.3260 2.00000 95 -8.2369 2.00000 96 -8.2007 2.00000 97 -8.1185 2.00000 98 -8.1096 2.00000 99 -8.0007 2.00000 100 -7.9860 2.00000 101 -7.9249 2.00000 102 -7.9247 2.00000 103 -7.9170 2.00000 104 -7.8592 2.00000 105 -7.8452 2.00000 106 -7.8427 2.00000 107 -7.7762 2.00000 108 -7.7611 2.00000 109 -7.7399 2.00000 110 -7.5456 2.00000 111 -7.5421 2.00000 112 -7.5090 2.00000 113 -7.4784 2.00000 114 -7.3300 2.00000 115 -7.1641 2.00000 116 -6.9629 2.00000 117 -6.8029 2.00000 118 -6.7969 2.00000 119 -6.7947 2.00000 120 -6.7403 2.00000 121 -6.7158 2.00000 122 -6.6852 2.00000 123 -6.5108 2.00000 124 -6.5088 2.00000 125 -6.3538 2.00000 126 -6.3407 2.00000 127 -6.2574 2.00000 128 -6.2527 2.00000 129 -6.2001 2.00000 130 -6.0707 2.00000 131 -6.0591 2.00000 132 -6.0001 2.00000 133 -5.4031 2.00000 134 -5.3617 2.00000 135 -5.3608 2.00000 136 -5.2482 2.00000 137 -5.0798 2.00000 138 -5.0146 2.00000 139 -4.8846 2.00000 140 -4.7752 2.00000 141 -4.5359 2.00000 142 -4.5063 2.00000 143 -4.4544 2.00000 144 -4.2985 2.00000 145 -4.2813 2.00000 146 -4.1835 2.00000 147 -3.9464 2.00000 148 -3.9249 2.00000 149 -3.8279 2.00000 150 -3.8132 2.00000 151 -3.7145 2.00000 152 -3.7025 2.00000 153 -3.5490 2.00000 154 -3.4302 2.00000 155 -2.4818 2.00000 156 -2.4258 2.00000 157 -2.2680 2.00000 158 -2.1654 2.00000 159 -1.9628 2.00000 160 -1.9380 2.00000 161 -1.4878 0.00000 162 -0.2592 0.00000 163 0.0069 0.00000 164 0.3969 0.00000 165 1.0207 0.00000 166 1.2501 0.00000 167 1.5704 0.00000 168 1.8345 0.00000 169 1.9527 0.00000 170 1.9821 0.00000 171 2.0032 0.00000 172 2.2824 0.00000 173 2.4604 0.00000 174 2.4828 0.00000 175 2.6718 0.00000 176 2.7362 0.00000 177 2.8670 0.00000 178 2.9346 0.00000 179 2.9617 0.00000 180 3.0069 0.00000 181 3.0327 0.00000 182 3.1749 0.00000 183 3.2334 0.00000 184 3.2959 0.00000 185 3.4387 0.00000 186 3.4439 0.00000 187 3.5194 0.00000 188 3.7249 0.00000 189 3.7379 0.00000 190 3.7909 0.00000 191 3.8187 0.00000 192 3.9313 0.00000 193 4.1039 0.00000 194 4.1222 0.00000 195 4.1477 0.00000 196 4.1990 0.00000 197 4.2527 0.00000 198 4.4628 0.00000 199 4.5010 0.00000 200 4.5655 0.00000 201 4.7294 0.00000 202 5.0044 0.00000 203 5.0188 0.00000 204 5.0566 0.00000 205 5.1533 0.00000 206 5.2213 0.00000 207 5.2435 0.00000 208 5.2907 0.00000 209 5.3259 0.00000 210 5.3521 0.00000 211 5.4510 0.00000 212 5.4964 0.00000 213 5.5262 0.00000 214 5.5689 0.00000 215 5.6379 0.00000 216 5.6589 0.00000 217 5.7466 0.00000 218 5.7935 0.00000 219 5.7981 0.00000 220 5.8326 0.00000 221 5.8698 0.00000 222 5.9529 0.00000 223 5.9791 0.00000 224 6.0553 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5473 2.00000 2 -28.5382 2.00000 3 -26.3519 2.00000 4 -26.3469 2.00000 5 -25.7285 2.00000 6 -25.6839 2.00000 7 -25.5192 2.00000 8 -25.4804 2.00000 9 -25.4003 2.00000 10 -25.2862 2.00000 11 -25.0867 2.00000 12 -25.0632 2.00000 13 -24.6909 2.00000 14 -24.6791 2.00000 15 -24.4646 2.00000 16 -24.4625 2.00000 17 -24.4524 2.00000 18 -24.4487 2.00000 19 -24.2330 2.00000 20 -24.2024 2.00000 21 -24.1446 2.00000 22 -24.0695 2.00000 23 -23.3360 2.00000 24 -23.3226 2.00000 25 -23.2232 2.00000 26 -23.2209 2.00000 27 -22.1885 2.00000 28 -22.1876 2.00000 29 -21.8740 2.00000 30 -21.8736 2.00000 31 -21.6016 2.00000 32 -21.5606 2.00000 33 -21.2659 2.00000 34 -21.2135 2.00000 35 -20.3904 2.00000 36 -20.3524 2.00000 37 -20.3077 2.00000 38 -20.2986 2.00000 39 -20.1025 2.00000 40 -20.0652 2.00000 41 -14.8241 2.00000 42 -14.6503 2.00000 43 -14.2003 2.00000 44 -14.1876 2.00000 45 -13.8850 2.00000 46 -13.8088 2.00000 47 -13.3496 2.00000 48 -13.2754 2.00000 49 -13.0982 2.00000 50 -13.0555 2.00000 51 -12.8042 2.00000 52 -12.7781 2.00000 53 -12.5866 2.00000 54 -12.5282 2.00000 55 -11.9866 2.00000 56 -11.9477 2.00000 57 -11.6229 2.00000 58 -11.5415 2.00000 59 -11.5199 2.00000 60 -11.2967 2.00000 61 -11.2738 2.00000 62 -11.2671 2.00000 63 -11.0179 2.00000 64 -10.9398 2.00000 65 -10.8345 2.00000 66 -10.7885 2.00000 67 -10.7744 2.00000 68 -10.6588 2.00000 69 -10.5756 2.00000 70 -10.5004 2.00000 71 -10.3062 2.00000 72 -10.2456 2.00000 73 -10.1360 2.00000 74 -10.1017 2.00000 75 -10.0651 2.00000 76 -10.0106 2.00000 77 -9.9891 2.00000 78 -9.9810 2.00000 79 -9.7476 2.00000 80 -9.7436 2.00000 81 -9.7157 2.00000 82 -9.6090 2.00000 83 -9.5524 2.00000 84 -9.4559 2.00000 85 -9.1334 2.00000 86 -8.8978 2.00000 87 -8.8270 2.00000 88 -8.7190 2.00000 89 -8.5923 2.00000 90 -8.5583 2.00000 91 -8.4007 2.00000 92 -8.3725 2.00000 93 -8.3363 2.00000 94 -8.3024 2.00000 95 -8.2350 2.00000 96 -8.1631 2.00000 97 -8.1262 2.00000 98 -8.1214 2.00000 99 -8.0762 2.00000 100 -8.0505 2.00000 101 -8.0312 2.00000 102 -7.9932 2.00000 103 -7.9567 2.00000 104 -7.8498 2.00000 105 -7.8333 2.00000 106 -7.7798 2.00000 107 -7.7665 2.00000 108 -7.7232 2.00000 109 -7.6752 2.00000 110 -7.5599 2.00000 111 -7.5238 2.00000 112 -7.5230 2.00000 113 -7.4829 2.00000 114 -7.4783 2.00000 115 -7.0953 2.00000 116 -7.0459 2.00000 117 -6.8339 2.00000 118 -6.8301 2.00000 119 -6.7523 2.00000 120 -6.7279 2.00000 121 -6.7146 2.00000 122 -6.6715 2.00000 123 -6.4388 2.00000 124 -6.4208 2.00000 125 -6.3620 2.00000 126 -6.3475 2.00000 127 -6.3011 2.00000 128 -6.2262 2.00000 129 -6.2008 2.00000 130 -6.1731 2.00000 131 -6.1111 2.00000 132 -6.0865 2.00000 133 -5.4331 2.00000 134 -5.4047 2.00000 135 -5.3334 2.00000 136 -5.2579 2.00000 137 -5.0490 2.00000 138 -5.0118 2.00000 139 -4.8620 2.00000 140 -4.8151 2.00000 141 -4.5292 2.00000 142 -4.5224 2.00000 143 -4.3895 2.00000 144 -4.3278 2.00000 145 -4.2907 2.00000 146 -4.2564 2.00000 147 -3.9605 2.00000 148 -3.9541 2.00000 149 -3.8086 2.00000 150 -3.7857 2.00000 151 -3.7194 2.00000 152 -3.7172 2.00000 153 -3.5101 2.00000 154 -3.4502 2.00000 155 -2.4545 2.00000 156 -2.4280 2.00000 157 -2.2393 2.00000 158 -2.1887 2.00000 159 -1.9633 2.00000 160 -1.9514 2.00000 161 -1.1378 0.00000 162 -0.4270 0.00000 163 0.3511 0.00000 164 0.5194 0.00000 165 0.7286 0.00000 166 1.2132 0.00000 167 1.4656 0.00000 168 1.6754 0.00000 169 1.8384 0.00000 170 1.8652 0.00000 171 2.1760 0.00000 172 2.3486 0.00000 173 2.4689 0.00000 174 2.4770 0.00000 175 2.5828 0.00000 176 2.7072 0.00000 177 2.8125 0.00000 178 2.8852 0.00000 179 3.0727 0.00000 180 3.0795 0.00000 181 3.1162 0.00000 182 3.1588 0.00000 183 3.2974 0.00000 184 3.3699 0.00000 185 3.3958 0.00000 186 3.4745 0.00000 187 3.5255 0.00000 188 3.6177 0.00000 189 3.7861 0.00000 190 3.8298 0.00000 191 3.9152 0.00000 192 4.0124 0.00000 193 4.2088 0.00000 194 4.2538 0.00000 195 4.3325 0.00000 196 4.3621 0.00000 197 4.3963 0.00000 198 4.5168 0.00000 199 4.6110 0.00000 200 4.6309 0.00000 201 4.7830 0.00000 202 4.8113 0.00000 203 4.8732 0.00000 204 4.9989 0.00000 205 5.0353 0.00000 206 5.0961 0.00000 207 5.1452 0.00000 208 5.2264 0.00000 209 5.2806 0.00000 210 5.3867 0.00000 211 5.4199 0.00000 212 5.4490 0.00000 213 5.5505 0.00000 214 5.5761 0.00000 215 5.6506 0.00000 216 5.6781 0.00000 217 5.7349 0.00000 218 5.7696 0.00000 219 5.8062 0.00000 220 5.8237 0.00000 221 5.9046 0.00000 222 5.9369 0.00000 223 6.0254 0.00000 224 6.0367 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5449 2.00000 2 -28.5449 2.00000 3 -26.3497 2.00000 4 -26.3497 2.00000 5 -25.6957 2.00000 6 -25.6957 2.00000 7 -25.5599 2.00000 8 -25.5599 2.00000 9 -25.2485 2.00000 10 -25.2485 2.00000 11 -25.1054 2.00000 12 -25.1054 2.00000 13 -24.6336 2.00000 14 -24.6336 2.00000 15 -24.4587 2.00000 16 -24.4587 2.00000 17 -24.4033 2.00000 18 -24.4033 2.00000 19 -24.3396 2.00000 20 -24.3396 2.00000 21 -24.1123 2.00000 22 -24.1123 2.00000 23 -23.3275 2.00000 24 -23.3275 2.00000 25 -23.2232 2.00000 26 -23.2232 2.00000 27 -22.1915 2.00000 28 -22.1915 2.00000 29 -21.8411 2.00000 30 -21.8411 2.00000 31 -21.6060 2.00000 32 -21.6060 2.00000 33 -21.2505 2.00000 34 -21.2505 2.00000 35 -20.3704 2.00000 36 -20.3704 2.00000 37 -20.2910 2.00000 38 -20.2910 2.00000 39 -20.0899 2.00000 40 -20.0899 2.00000 41 -14.7094 2.00000 42 -14.7094 2.00000 43 -14.1936 2.00000 44 -14.1936 2.00000 45 -13.6487 2.00000 46 -13.6487 2.00000 47 -13.4615 2.00000 48 -13.4615 2.00000 49 -12.9264 2.00000 50 -12.9264 2.00000 51 -12.8131 2.00000 52 -12.8131 2.00000 53 -12.6552 2.00000 54 -12.6552 2.00000 55 -11.9259 2.00000 56 -11.9259 2.00000 57 -11.6776 2.00000 58 -11.6776 2.00000 59 -11.5046 2.00000 60 -11.5046 2.00000 61 -11.3048 2.00000 62 -11.3048 2.00000 63 -10.9741 2.00000 64 -10.9741 2.00000 65 -10.8124 2.00000 66 -10.8124 2.00000 67 -10.7612 2.00000 68 -10.7612 2.00000 69 -10.5734 2.00000 70 -10.5734 2.00000 71 -10.3236 2.00000 72 -10.3236 2.00000 73 -10.1151 2.00000 74 -10.1151 2.00000 75 -10.0307 2.00000 76 -10.0307 2.00000 77 -9.8604 2.00000 78 -9.8604 2.00000 79 -9.7536 2.00000 80 -9.7536 2.00000 81 -9.6872 2.00000 82 -9.6872 2.00000 83 -9.5764 2.00000 84 -9.5764 2.00000 85 -8.9996 2.00000 86 -8.9996 2.00000 87 -8.7165 2.00000 88 -8.7165 2.00000 89 -8.5213 2.00000 90 -8.5213 2.00000 91 -8.4670 2.00000 92 -8.4670 2.00000 93 -8.3349 2.00000 94 -8.3349 2.00000 95 -8.1840 2.00000 96 -8.1840 2.00000 97 -8.1256 2.00000 98 -8.1256 2.00000 99 -8.0410 2.00000 100 -8.0410 2.00000 101 -7.9781 2.00000 102 -7.9781 2.00000 103 -7.8685 2.00000 104 -7.8685 2.00000 105 -7.7822 2.00000 106 -7.7822 2.00000 107 -7.7483 2.00000 108 -7.7483 2.00000 109 -7.5880 2.00000 110 -7.5880 2.00000 111 -7.5049 2.00000 112 -7.5049 2.00000 113 -7.4807 2.00000 114 -7.4807 2.00000 115 -7.1113 2.00000 116 -7.1113 2.00000 117 -6.8857 2.00000 118 -6.8857 2.00000 119 -6.7179 2.00000 120 -6.7179 2.00000 121 -6.7005 2.00000 122 -6.7005 2.00000 123 -6.4575 2.00000 124 -6.4575 2.00000 125 -6.3311 2.00000 126 -6.3311 2.00000 127 -6.2299 2.00000 128 -6.2299 2.00000 129 -6.1712 2.00000 130 -6.1712 2.00000 131 -6.0356 2.00000 132 -6.0356 2.00000 133 -5.3619 2.00000 134 -5.3619 2.00000 135 -5.3006 2.00000 136 -5.3006 2.00000 137 -5.0566 2.00000 138 -5.0566 2.00000 139 -4.8222 2.00000 140 -4.8222 2.00000 141 -4.5102 2.00000 142 -4.5102 2.00000 143 -4.3512 2.00000 144 -4.3512 2.00000 145 -4.2822 2.00000 146 -4.2822 2.00000 147 -3.9491 2.00000 148 -3.9491 2.00000 149 -3.7900 2.00000 150 -3.7900 2.00000 151 -3.7382 2.00000 152 -3.7382 2.00000 153 -3.4836 2.00000 154 -3.4836 2.00000 155 -2.4459 2.00000 156 -2.4459 2.00000 157 -2.2168 2.00000 158 -2.2168 2.00000 159 -1.9553 2.00000 160 -1.9553 2.00000 161 -1.0579 0.00000 162 -1.0579 0.00000 163 0.4114 0.00000 164 0.4114 0.00000 165 1.2356 0.00000 166 1.2356 0.00000 167 1.5817 0.00000 168 1.5817 0.00000 169 1.9468 0.00000 170 1.9468 0.00000 171 2.1832 0.00000 172 2.1832 0.00000 173 2.4971 0.00000 174 2.4971 0.00000 175 2.6461 0.00000 176 2.6461 0.00000 177 2.8807 0.00000 178 2.8807 0.00000 179 2.9915 0.00000 180 2.9915 0.00000 181 3.1020 0.00000 182 3.1020 0.00000 183 3.2208 0.00000 184 3.2208 0.00000 185 3.4606 0.00000 186 3.4606 0.00000 187 3.5857 0.00000 188 3.5857 0.00000 189 3.6864 0.00000 190 3.6864 0.00000 191 3.9117 0.00000 192 3.9117 0.00000 193 4.2705 0.00000 194 4.2705 0.00000 195 4.3727 0.00000 196 4.3727 0.00000 197 4.4908 0.00000 198 4.4908 0.00000 199 4.6098 0.00000 200 4.6098 0.00000 201 4.8002 0.00000 202 4.8002 0.00000 203 4.9266 0.00000 204 4.9266 0.00000 205 4.9964 0.00000 206 4.9964 0.00000 207 5.2058 0.00000 208 5.2058 0.00000 209 5.2465 0.00000 210 5.2465 0.00000 211 5.4470 0.00000 212 5.4470 0.00000 213 5.5107 0.00000 214 5.5107 0.00000 215 5.6069 0.00000 216 5.6069 0.00000 217 5.7327 0.00000 218 5.7327 0.00000 219 5.8575 0.00000 220 5.8575 0.00000 221 5.9238 0.00000 222 5.9238 0.00000 223 5.9943 0.00000 224 5.9943 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5428 2.00000 2 -28.5427 2.00000 3 -26.3505 2.00000 4 -26.3481 2.00000 5 -25.6873 2.00000 6 -25.6813 2.00000 7 -25.5810 2.00000 8 -25.5762 2.00000 9 -25.2465 2.00000 10 -25.2208 2.00000 11 -25.1362 2.00000 12 -25.1144 2.00000 13 -24.6950 2.00000 14 -24.6933 2.00000 15 -24.4606 2.00000 16 -24.4586 2.00000 17 -24.4567 2.00000 18 -24.4465 2.00000 19 -24.2198 2.00000 20 -24.2195 2.00000 21 -24.1014 2.00000 22 -24.1012 2.00000 23 -23.3356 2.00000 24 -23.3223 2.00000 25 -23.2232 2.00000 26 -23.2219 2.00000 27 -22.1895 2.00000 28 -22.1867 2.00000 29 -21.8823 2.00000 30 -21.8705 2.00000 31 -21.5921 2.00000 32 -21.5578 2.00000 33 -21.2708 2.00000 34 -21.2156 2.00000 35 -20.3945 2.00000 36 -20.3477 2.00000 37 -20.3067 2.00000 38 -20.2996 2.00000 39 -20.1120 2.00000 40 -20.0562 2.00000 41 -14.7753 2.00000 42 -14.7346 2.00000 43 -14.2014 2.00000 44 -14.1855 2.00000 45 -13.7721 2.00000 46 -13.7367 2.00000 47 -13.4211 2.00000 48 -13.3876 2.00000 49 -13.1006 2.00000 50 -13.0644 2.00000 51 -12.8244 2.00000 52 -12.7821 2.00000 53 -12.5612 2.00000 54 -12.5611 2.00000 55 -11.8736 2.00000 56 -11.7966 2.00000 57 -11.7065 2.00000 58 -11.6821 2.00000 59 -11.4714 2.00000 60 -11.3383 2.00000 61 -11.3233 2.00000 62 -11.1724 2.00000 63 -11.0116 2.00000 64 -10.9385 2.00000 65 -10.8365 2.00000 66 -10.8341 2.00000 67 -10.7805 2.00000 68 -10.6781 2.00000 69 -10.6102 2.00000 70 -10.4440 2.00000 71 -10.2750 2.00000 72 -10.2323 2.00000 73 -10.1090 2.00000 74 -10.1059 2.00000 75 -10.0609 2.00000 76 -9.9999 2.00000 77 -9.9935 2.00000 78 -9.9711 2.00000 79 -9.7192 2.00000 80 -9.7122 2.00000 81 -9.7037 2.00000 82 -9.6669 2.00000 83 -9.5426 2.00000 84 -9.5310 2.00000 85 -9.0809 2.00000 86 -9.0345 2.00000 87 -8.7631 2.00000 88 -8.7593 2.00000 89 -8.6341 2.00000 90 -8.5640 2.00000 91 -8.3992 2.00000 92 -8.3731 2.00000 93 -8.3085 2.00000 94 -8.3070 2.00000 95 -8.2006 2.00000 96 -8.1973 2.00000 97 -8.1292 2.00000 98 -8.1270 2.00000 99 -8.0941 2.00000 100 -8.0703 2.00000 101 -8.0084 2.00000 102 -7.9941 2.00000 103 -7.8992 2.00000 104 -7.8745 2.00000 105 -7.7907 2.00000 106 -7.7769 2.00000 107 -7.6896 2.00000 108 -7.6781 2.00000 109 -7.6104 2.00000 110 -7.5844 2.00000 111 -7.5726 2.00000 112 -7.4948 2.00000 113 -7.4816 2.00000 114 -7.4408 2.00000 115 -7.1922 2.00000 116 -7.0524 2.00000 117 -6.9973 2.00000 118 -6.7784 2.00000 119 -6.7543 2.00000 120 -6.7324 2.00000 121 -6.7048 2.00000 122 -6.6431 2.00000 123 -6.4837 2.00000 124 -6.3986 2.00000 125 -6.3782 2.00000 126 -6.2971 2.00000 127 -6.2879 2.00000 128 -6.2400 2.00000 129 -6.2007 2.00000 130 -6.1887 2.00000 131 -6.0952 2.00000 132 -6.0926 2.00000 133 -5.4628 2.00000 134 -5.3745 2.00000 135 -5.3199 2.00000 136 -5.2366 2.00000 137 -5.0458 2.00000 138 -5.0031 2.00000 139 -4.8710 2.00000 140 -4.8455 2.00000 141 -4.5558 2.00000 142 -4.4540 2.00000 143 -4.4195 2.00000 144 -4.3474 2.00000 145 -4.2737 2.00000 146 -4.2547 2.00000 147 -3.9578 2.00000 148 -3.9476 2.00000 149 -3.8388 2.00000 150 -3.7676 2.00000 151 -3.7321 2.00000 152 -3.7240 2.00000 153 -3.4937 2.00000 154 -3.4495 2.00000 155 -2.4668 2.00000 156 -2.4244 2.00000 157 -2.2480 2.00000 158 -2.1747 2.00000 159 -1.9658 2.00000 160 -1.9447 2.00000 161 -0.8513 0.00000 162 -0.7386 0.00000 163 0.2569 0.00000 164 0.3169 0.00000 165 0.9811 0.00000 166 1.0628 0.00000 167 1.5205 0.00000 168 1.7050 0.00000 169 2.0581 0.00000 170 2.0989 0.00000 171 2.2367 0.00000 172 2.2847 0.00000 173 2.4344 0.00000 174 2.5676 0.00000 175 2.6696 0.00000 176 2.6840 0.00000 177 2.8030 0.00000 178 2.9182 0.00000 179 3.0181 0.00000 180 3.1071 0.00000 181 3.1343 0.00000 182 3.1569 0.00000 183 3.2602 0.00000 184 3.2627 0.00000 185 3.3323 0.00000 186 3.4555 0.00000 187 3.5511 0.00000 188 3.5859 0.00000 189 3.6861 0.00000 190 3.7051 0.00000 191 3.9225 0.00000 192 3.9388 0.00000 193 4.1599 0.00000 194 4.1626 0.00000 195 4.3099 0.00000 196 4.3955 0.00000 197 4.5100 0.00000 198 4.5206 0.00000 199 4.6736 0.00000 200 4.6788 0.00000 201 4.7962 0.00000 202 4.8429 0.00000 203 4.8540 0.00000 204 4.9660 0.00000 205 4.9679 0.00000 206 5.0044 0.00000 207 5.0609 0.00000 208 5.1839 0.00000 209 5.2252 0.00000 210 5.3467 0.00000 211 5.4000 0.00000 212 5.4688 0.00000 213 5.5995 0.00000 214 5.6018 0.00000 215 5.6442 0.00000 216 5.6459 0.00000 217 5.6961 0.00000 218 5.7057 0.00000 219 5.7492 0.00000 220 5.8359 0.00000 221 5.8732 0.00000 222 5.9036 0.00000 223 5.9445 0.00000 224 5.9939 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.003 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289016 Edisp (eV): -5.33265 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79219.12252 79656.26852-86166.14441 -394.63961 378.86324 328.42767 Hartree 84009.56286 84346.95188-78397.75585 -205.75033 183.66696 190.91088 E(xc) -1470.82374 -1470.11571 -1473.71436 -0.95162 1.03763 0.89486 Local ************************160200.84726 565.02596 -523.41694 -491.75088 n-local -843.23449 -835.12397 -857.21198 -2.78525 0.70220 1.04657 augment 207.65213 208.41645 219.80366 2.26523 -2.55300 -1.67962 Kinetic 6076.89256 6073.88290 6264.02278 37.46318 -38.16186 -28.60413 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77142 -6.57547 -5.91292 0.09947 -0.08615 -0.00747 ------------------------------------------------------------------------------------- Total 3.69744 0.85803 -3.32717 0.72705 0.05207 -0.76213 in kB 3.19164 0.74065 -2.87202 0.62759 0.04495 -0.65787 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.351E+01 0.557E+00 0.147E+03 -.279E+01 -.184E+00 -.148E+03 -.717E+00 -.413E+00 0.139E+01 0.384E-04 -.201E-03 -.633E-03 0.351E+01 0.557E+00 0.147E+03 -.279E+01 -.184E+00 -.148E+03 -.717E+00 -.413E+00 0.139E+01 0.384E-04 -.201E-03 -.633E-03 -.769E+00 0.110E+01 -.281E+03 0.565E+00 -.172E+01 0.280E+03 0.206E+00 0.593E+00 0.110E+01 -.332E-03 0.703E-04 -.714E-03 -.769E+00 0.110E+01 -.281E+03 0.565E+00 -.172E+01 0.280E+03 0.206E+00 0.593E+00 0.110E+01 -.332E-03 0.703E-04 -.714E-03 -.852E+01 -.571E+01 -.292E+03 0.721E+01 0.724E+01 0.286E+03 0.125E+01 -.155E+01 0.588E+01 0.754E-03 0.173E-03 -.815E-03 0.466E+01 0.380E+01 0.993E+03 -.581E+01 -.665E+01 -.999E+03 0.125E+01 0.280E+01 0.603E+01 -.366E-02 0.133E-02 -.310E-02 -.852E+01 -.571E+01 -.292E+03 0.721E+01 0.724E+01 0.286E+03 0.125E+01 -.155E+01 0.588E+01 0.754E-03 0.173E-03 -.815E-03 0.466E+01 0.380E+01 0.993E+03 -.581E+01 -.665E+01 -.999E+03 0.125E+01 0.280E+01 0.603E+01 -.366E-02 0.133E-02 -.310E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.972E+01 -.112E-02 0.463E-03 -.330E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.194E+02 -.124E-04 0.318E-03 -.317E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.972E+01 -.112E-02 0.463E-03 -.330E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.255E+02 0.194E+02 -.124E-04 0.318E-03 -.317E-02 -.112E+02 -.856E+02 -.868E+03 0.125E+02 0.960E+02 0.899E+03 -.136E+01 -.104E+02 -.307E+02 -.196E-03 -.604E-04 -.130E-02 -.177E+02 0.235E+03 0.125E+04 0.213E+02 -.277E+03 -.129E+04 -.357E+01 0.422E+02 0.328E+02 0.337E-02 -.164E-02 -.472E-03 -.112E+02 -.856E+02 -.868E+03 0.125E+02 0.960E+02 0.899E+03 -.136E+01 -.104E+02 -.307E+02 -.196E-03 -.604E-04 -.130E-02 -.177E+02 0.235E+03 0.125E+04 0.213E+02 -.277E+03 -.129E+04 -.357E+01 0.422E+02 0.328E+02 0.337E-02 -.164E-02 -.472E-03 0.127E+01 -.207E+03 0.260E+02 -.226E+01 0.248E+03 -.560E+02 0.102E+01 -.414E+02 0.300E+02 0.720E-03 0.625E-03 0.424E-03 0.614E+02 0.996E+02 0.478E+03 -.664E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.174E-02 -.195E-03 -.179E-02 0.127E+01 -.207E+03 0.260E+02 -.226E+01 0.248E+03 -.560E+02 0.102E+01 -.414E+02 0.300E+02 0.720E-03 0.625E-03 0.424E-03 0.614E+02 0.996E+02 0.478E+03 -.664E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 0.174E-02 -.195E-03 -.179E-02 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.886E+01 -.110E-02 0.477E-03 -.208E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.339E+02 -.201E+02 0.725E+01 0.891E-03 -.499E-03 -.824E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.886E+01 -.110E-02 0.477E-03 -.208E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.339E+02 -.201E+02 0.725E+01 0.891E-03 -.499E-03 -.824E-03 -.104E+02 -.169E+02 0.200E+03 -.237E+01 0.110E+02 -.236E+03 0.127E+02 0.592E+01 0.360E+02 0.246E-02 -.623E-03 -.138E-02 0.193E+02 0.296E+02 0.600E+03 -.104E+02 -.409E+02 -.573E+03 -.886E+01 0.114E+02 -.270E+02 0.214E-02 -.145E-02 -.616E-03 -.104E+02 -.169E+02 0.200E+03 -.237E+01 0.110E+02 -.236E+03 0.127E+02 0.592E+01 0.360E+02 0.246E-02 -.623E-03 -.138E-02 0.193E+02 0.296E+02 0.600E+03 -.104E+02 -.409E+02 -.573E+03 -.886E+01 0.114E+02 -.270E+02 0.214E-02 -.145E-02 -.616E-03 -.334E+02 0.400E+02 0.936E+02 0.688E+02 -.515E+02 -.733E+02 -.354E+02 0.114E+02 -.203E+02 0.158E-02 -.424E-02 -.544E-03 0.468E+02 -.551E+02 0.745E+03 -.704E+02 0.632E+02 -.735E+03 0.236E+02 -.811E+01 -.103E+02 0.215E-02 0.157E-02 -.351E-02 -.334E+02 0.400E+02 0.936E+02 0.688E+02 -.515E+02 -.733E+02 -.354E+02 0.114E+02 -.203E+02 0.158E-02 -.424E-02 -.544E-03 0.468E+02 -.551E+02 0.745E+03 -.704E+02 0.632E+02 -.735E+03 0.236E+02 -.811E+01 -.103E+02 0.215E-02 0.157E-02 -.351E-02 0.533E+02 -.285E+02 0.177E+03 -.744E+02 0.390E+02 -.147E+03 0.212E+02 -.105E+02 -.299E+02 0.232E-02 0.231E-02 -.142E-02 -.569E+02 -.105E+02 0.514E+03 0.427E+02 -.275E+01 -.488E+03 0.142E+02 0.132E+02 -.263E+02 0.154E-02 -.443E-03 0.290E-03 0.533E+02 -.285E+02 0.177E+03 -.744E+02 0.390E+02 -.147E+03 0.212E+02 -.105E+02 -.299E+02 0.232E-02 0.231E-02 -.142E-02 -.569E+02 -.105E+02 0.514E+03 0.427E+02 -.275E+01 -.488E+03 0.142E+02 0.132E+02 -.263E+02 0.154E-02 -.443E-03 0.290E-03 0.168E+01 -.749E+01 -.764E+03 -.191E+02 0.946E+01 0.792E+03 0.174E+02 -.191E+01 -.282E+02 -.127E-02 -.274E-03 0.426E-03 0.360E+02 0.559E+01 -.109E+04 -.573E+02 0.101E+02 0.112E+04 0.212E+02 -.157E+02 -.284E+02 -.214E-02 -.294E-02 -.357E-02 0.168E+01 -.749E+01 -.764E+03 -.191E+02 0.946E+01 0.792E+03 0.174E+02 -.191E+01 -.282E+02 -.127E-02 -.274E-03 0.426E-03 0.360E+02 0.559E+01 -.109E+04 -.573E+02 0.101E+02 0.112E+04 0.212E+02 -.157E+02 -.284E+02 -.214E-02 -.294E-02 -.357E-02 0.199E+01 0.171E+00 -.780E+03 0.148E+02 0.270E+01 0.806E+03 -.168E+02 -.288E+01 -.269E+02 -.350E-02 0.155E-03 -.452E-02 -.346E+02 0.957E+01 -.108E+04 0.563E+02 0.815E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.357E-02 0.896E-03 -.288E-02 0.199E+01 0.171E+00 -.780E+03 0.148E+02 0.270E+01 0.806E+03 -.168E+02 -.288E+01 -.269E+02 -.350E-02 0.155E-03 -.452E-02 -.346E+02 0.957E+01 -.108E+04 0.563E+02 0.815E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.357E-02 0.896E-03 -.288E-02 -.358E+02 -.239E+02 -.111E+04 0.648E+02 0.233E+02 0.107E+04 -.290E+02 0.582E+00 0.305E+02 -.635E-02 0.302E-02 -.352E-02 0.509E+01 -.752E+01 -.396E+03 -.382E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.207E-02 0.600E-03 -.157E-02 -.358E+02 -.239E+02 -.111E+04 0.648E+02 0.233E+02 0.107E+04 -.290E+02 0.582E+00 0.305E+02 -.635E-02 0.302E-02 -.352E-02 0.509E+01 -.752E+01 -.396E+03 -.382E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.207E-02 0.600E-03 -.157E-02 0.124E+02 -.530E+02 -.234E+02 -.144E+02 0.593E+02 0.284E+02 0.208E+01 -.632E+01 -.497E+01 0.615E-04 -.311E-04 -.177E-03 0.199E+01 0.122E+02 0.173E+03 -.244E+00 -.151E+02 -.178E+03 -.174E+01 0.285E+01 0.444E+01 0.218E-03 -.371E-03 -.752E-03 0.124E+02 -.530E+02 -.234E+02 -.144E+02 0.593E+02 0.284E+02 0.208E+01 -.632E+01 -.497E+01 0.615E-04 -.311E-04 -.177E-03 0.199E+01 0.122E+02 0.173E+03 -.244E+00 -.151E+02 -.178E+03 -.174E+01 0.285E+01 0.444E+01 0.218E-03 -.371E-03 -.752E-03 -.481E+02 0.299E+02 -.733E+01 0.542E+02 -.343E+02 0.109E+02 -.602E+01 0.438E+01 -.358E+01 -.137E-03 0.691E-04 -.299E-03 0.412E+02 -.240E+02 0.139E+03 -.465E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.241E+01 0.415E-04 -.981E-04 -.330E-03 -.481E+02 0.299E+02 -.733E+01 0.542E+02 -.343E+02 0.109E+02 -.602E+01 0.438E+01 -.358E+01 -.137E-03 0.691E-04 -.299E-03 0.412E+02 -.240E+02 0.139E+03 -.465E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.241E+01 0.415E-04 -.981E-04 -.330E-03 0.567E+02 0.492E+02 0.609E+02 -.627E+02 -.541E+02 -.641E+02 0.597E+01 0.484E+01 0.324E+01 -.641E-06 -.291E-03 -.275E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.272E+02 -.112E+03 -.613E+01 -.380E+01 -.458E+00 -.301E-03 -.887E-04 -.470E-03 0.567E+02 0.492E+02 0.609E+02 -.627E+02 -.541E+02 -.641E+02 0.597E+01 0.484E+01 0.324E+01 -.641E-06 -.291E-03 -.275E-03 -.352E+02 -.235E+02 0.113E+03 0.413E+02 0.272E+02 -.112E+03 -.613E+01 -.380E+01 -.458E+00 -.301E-03 -.887E-04 -.470E-03 0.259E+02 -.603E+02 0.215E+02 -.288E+02 0.679E+02 -.220E+02 0.286E+01 -.752E+01 0.478E+00 -.589E-04 0.194E-03 -.158E-03 -.975E+01 0.237E+02 0.191E+03 0.105E+02 -.293E+02 -.195E+03 -.689E+00 0.561E+01 0.467E+01 -.874E-04 0.437E-03 -.238E-03 0.259E+02 -.603E+02 0.215E+02 -.288E+02 0.679E+02 -.220E+02 0.286E+01 -.752E+01 0.478E+00 -.589E-04 0.194E-03 -.158E-03 -.975E+01 0.237E+02 0.191E+03 0.105E+02 -.293E+02 -.195E+03 -.689E+00 0.561E+01 0.467E+01 -.874E-04 0.437E-03 -.238E-03 -.692E+02 -.166E+02 0.713E+02 0.766E+02 0.176E+02 -.741E+02 -.739E+01 -.102E+01 0.280E+01 -.195E-03 0.144E-03 -.175E-03 -.330E+00 -.279E+01 0.160E+03 -.287E+01 0.333E+01 -.165E+03 0.321E+01 -.538E+00 0.458E+01 -.291E-04 -.103E-05 -.403E-03 -.692E+02 -.166E+02 0.713E+02 0.766E+02 0.176E+02 -.741E+02 -.739E+01 -.102E+01 0.280E+01 -.195E-03 0.144E-03 -.175E-03 -.330E+00 -.279E+01 0.160E+03 -.287E+01 0.333E+01 -.165E+03 0.321E+01 -.538E+00 0.458E+01 -.291E-04 -.103E-05 -.403E-03 0.294E+02 0.275E+02 0.815E+02 -.315E+02 -.314E+02 -.853E+02 0.214E+01 0.392E+01 0.377E+01 -.435E-04 0.167E-03 -.324E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.163E+01 0.408E-03 0.180E-03 -.345E-03 0.294E+02 0.275E+02 0.815E+02 -.315E+02 -.314E+02 -.853E+02 0.214E+01 0.392E+01 0.377E+01 -.435E-04 0.167E-03 -.324E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.163E+01 0.408E-03 0.180E-03 -.345E-03 0.285E+01 -.204E+02 -.414E+02 -.398E+01 0.246E+02 0.358E+02 0.117E+01 -.418E+01 0.562E+01 -.103E-03 0.212E-03 -.391E-03 0.162E+02 0.616E+02 -.146E+03 -.165E+02 -.687E+02 0.143E+03 0.287E+00 0.711E+01 0.268E+01 0.216E-04 -.246E-03 -.436E-03 0.285E+01 -.204E+02 -.414E+02 -.398E+01 0.246E+02 0.358E+02 0.117E+01 -.418E+01 0.562E+01 -.103E-03 0.212E-03 -.391E-03 0.162E+02 0.616E+02 -.146E+03 -.165E+02 -.687E+02 0.143E+03 0.287E+00 0.711E+01 0.268E+01 0.216E-04 -.246E-03 -.436E-03 -.487E+02 0.136E+02 -.105E+03 0.549E+02 -.176E+02 0.104E+03 -.616E+01 0.397E+01 0.141E+01 0.228E-03 -.100E-03 -.313E-03 -.511E+02 -.211E+02 -.151E+03 0.575E+02 0.236E+02 0.147E+03 -.636E+01 -.256E+01 0.305E+01 0.276E-03 -.104E-03 -.512E-03 -.487E+02 0.136E+02 -.105E+03 0.549E+02 -.176E+02 0.104E+03 -.616E+01 0.397E+01 0.141E+01 0.228E-03 -.100E-03 -.313E-03 -.511E+02 -.211E+02 -.151E+03 0.575E+02 0.236E+02 0.147E+03 -.636E+01 -.256E+01 0.305E+01 0.276E-03 -.104E-03 -.512E-03 0.478E+02 0.158E+02 -.106E+03 -.540E+02 -.199E+02 0.104E+03 0.605E+01 0.407E+01 0.149E+01 0.268E-03 0.189E-03 -.257E-03 0.511E+02 -.175E+02 -.146E+03 -.576E+02 0.198E+02 0.143E+03 0.647E+01 -.234E+01 0.322E+01 0.179E-03 -.532E-04 -.197E-03 0.478E+02 0.158E+02 -.106E+03 -.540E+02 -.199E+02 0.104E+03 0.605E+01 0.407E+01 0.149E+01 0.268E-03 0.189E-03 -.257E-03 0.511E+02 -.175E+02 -.146E+03 -.576E+02 0.198E+02 0.143E+03 0.647E+01 -.234E+01 0.322E+01 0.179E-03 -.532E-04 -.197E-03 -.329E+01 -.141E+02 -.456E+02 0.443E+01 0.180E+02 0.402E+02 -.116E+01 -.382E+01 0.537E+01 -.191E-03 -.295E-03 0.692E-05 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.116E+00 0.752E+01 0.204E+01 -.195E-03 0.257E-03 -.306E-03 -.329E+01 -.141E+02 -.456E+02 0.443E+01 0.180E+02 0.402E+02 -.116E+01 -.382E+01 0.537E+01 -.191E-03 -.295E-03 0.692E-05 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.116E+00 0.752E+01 0.204E+01 -.195E-03 0.257E-03 -.306E-03 0.520E+02 -.627E+02 -.203E+03 -.573E+02 0.690E+02 0.205E+03 0.534E+01 -.634E+01 -.133E+01 0.140E-04 -.247E-03 -.490E-03 0.389E+02 0.112E+02 -.315E+01 -.455E+02 -.128E+02 -.923E+00 0.664E+01 0.159E+01 0.407E+01 -.347E-04 0.928E-04 -.131E-03 0.520E+02 -.627E+02 -.203E+03 -.573E+02 0.690E+02 0.205E+03 0.534E+01 -.634E+01 -.133E+01 0.140E-04 -.247E-03 -.490E-03 0.389E+02 0.112E+02 -.315E+01 -.455E+02 -.128E+02 -.923E+00 0.664E+01 0.159E+01 0.407E+01 -.347E-04 0.928E-04 -.131E-03 0.380E+01 0.513E+02 -.248E+03 -.421E+01 -.569E+02 0.255E+03 0.390E+00 0.554E+01 -.641E+01 -.174E-03 0.102E-03 -.409E-03 -.333E+02 0.217E+02 -.554E+01 0.397E+02 -.244E+02 0.160E+01 -.633E+01 0.266E+01 0.391E+01 -.518E-04 -.167E-05 -.200E-03 0.380E+01 0.513E+02 -.248E+03 -.421E+01 -.569E+02 0.255E+03 0.390E+00 0.554E+01 -.641E+01 -.174E-03 0.102E-03 -.409E-03 -.333E+02 0.217E+02 -.554E+01 0.397E+02 -.244E+02 0.160E+01 -.633E+01 0.266E+01 0.391E+01 -.518E-04 -.167E-05 -.200E-03 ----------------------------------------------------------------------------------------------- 0.445E+01 0.297E+02 0.153E+03 0.114E-12 -.160E-12 0.117E-12 -.444E+01 -.297E+02 -.153E+03 -.110E-01 -.900E-03 -.904E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16266 -0.14930 15.14342 0.010228 -0.026329 -0.021017 3.44257 4.80099 15.14342 0.010228 -0.026329 -0.021017 6.90481 9.14208 21.21961 -0.002116 -0.033245 -0.000616 3.29957 4.19179 21.21961 -0.002116 -0.033245 -0.000616 3.22136 8.19675 19.01086 -0.055274 -0.015734 -0.004090 3.88779 1.50123 12.64855 0.104557 -0.043121 -0.012599 6.82660 3.24645 19.01086 -0.055274 -0.015734 -0.004090 0.28255 6.45153 12.64855 0.104557 -0.043121 -0.012599 0.85291 2.44503 18.79485 0.013970 0.025949 0.009799 6.39612 7.38007 12.31025 -0.068919 0.038110 0.002490 4.45815 7.39532 18.79485 0.013970 0.025949 0.009799 2.79089 2.42978 12.31025 -0.068919 0.038110 0.002490 3.28897 8.72470 20.49055 0.021441 0.004343 -0.020255 3.98829 0.33800 11.80122 -0.012858 0.000679 0.025813 6.89421 3.77440 20.49055 0.021441 0.004343 -0.020255 0.38306 5.28830 11.80122 -0.012858 0.000679 0.025813 3.11826 9.36106 18.15999 0.033594 0.002702 -0.007171 3.63659 0.99271 14.11999 -0.032250 -0.005896 -0.002569 6.72350 4.41077 18.15999 0.033594 0.002702 -0.007171 0.03135 5.94301 14.11999 -0.032250 -0.005896 -0.002569 2.04791 7.29684 18.92237 -0.004685 -0.019343 -0.002825 5.18531 2.27617 12.72790 0.025835 0.005789 0.007057 5.65314 2.34654 18.92237 -0.004685 -0.019343 -0.002825 1.58008 7.22646 12.72790 0.025835 0.005789 0.007057 1.16538 0.62540 16.57583 -0.045485 0.067976 0.012522 5.47941 8.76138 14.21402 0.003493 0.005158 -0.047411 4.77062 5.57570 16.57583 -0.045485 0.067976 0.012522 1.87418 3.81109 14.21402 0.003493 0.005158 -0.047411 1.89694 5.10026 16.65278 0.023841 -0.038747 0.007807 4.94012 4.62311 13.86370 -0.034075 0.033671 0.039820 5.50218 0.14997 16.65278 0.023841 -0.038747 0.007807 1.33488 9.57341 13.86370 -0.034075 0.033671 0.039820 0.56962 7.73472 15.88307 0.025251 -0.000010 0.020517 6.73751 1.87639 14.68379 0.010401 0.018391 -0.022848 4.17486 2.78442 15.88307 0.025251 -0.000010 0.020517 3.13227 6.82669 14.68379 0.010401 0.018391 -0.022848 1.23595 0.57851 20.66241 0.012431 0.050366 -0.116480 1.20241 7.86632 21.98923 -0.027807 0.029859 0.025935 4.84118 5.52880 20.66241 0.012431 0.050366 -0.116480 4.80765 2.91603 21.98923 -0.027807 0.029859 0.025935 1.72462 5.50874 20.73191 0.056100 -0.021540 0.059094 1.79947 2.92088 21.97343 0.041103 0.018903 0.025913 5.32986 0.55845 20.73191 0.056100 -0.021540 0.059094 5.40471 7.87118 21.97343 0.041103 0.018903 0.025913 3.34901 5.15206 23.13667 -0.030917 0.054430 -0.019375 3.27470 3.39602 19.38220 -0.034653 -0.006093 -0.015131 6.95425 0.20177 23.13667 -0.030917 0.054430 -0.019375 6.87994 8.34631 19.38220 -0.034653 -0.006093 -0.015131 0.93388 1.35738 17.17648 0.021109 -0.044806 -0.035824 5.81614 8.22518 13.37975 0.005552 0.001841 0.030474 4.53911 6.30767 17.17648 0.021109 -0.044806 -0.035824 2.21091 3.27489 13.37975 0.005552 0.001841 0.030474 1.87242 0.11928 17.01977 0.041865 -0.024381 0.010199 4.80175 9.41239 13.89766 0.010581 -0.005406 0.012121 5.47765 5.06957 17.01977 0.041865 -0.024381 0.010199 1.19651 4.46209 13.89766 0.010581 -0.005406 0.012121 1.18639 4.54987 16.27213 -0.015622 -0.011669 -0.017225 5.79673 5.13828 13.91987 -0.004603 -0.016845 -0.008004 4.79163 9.50016 16.27213 -0.015622 -0.011669 -0.017225 2.19149 0.18799 13.91987 -0.004603 -0.016845 -0.008004 1.53282 6.01222 16.58369 -0.023455 0.056755 0.001932 5.04914 3.85088 13.23636 0.014672 -0.008162 -0.007050 5.13805 1.06193 16.58369 -0.023455 0.056755 0.001932 1.44390 8.80117 13.23636 0.014672 -0.008162 -0.007050 1.48400 7.85661 15.53286 -0.021754 -0.006262 0.004677 6.14078 1.98856 13.83271 -0.010023 -0.007606 0.009242 5.08923 2.90632 15.53286 -0.021754 -0.006262 0.004677 2.53554 6.93886 13.83271 -0.010023 -0.007606 0.009242 0.21813 7.03722 15.19221 0.013860 0.004070 -0.013756 0.36014 2.35602 14.47481 0.003944 -0.008543 0.012009 3.82336 2.08692 15.19221 0.013860 0.004070 -0.013756 3.96538 7.30631 14.47481 0.003944 -0.008543 0.012009 1.07739 1.16951 19.85904 0.021548 -0.040443 0.095457 1.17384 6.94048 21.62683 -0.019862 -0.023188 -0.013382 4.68262 6.11980 19.85904 0.021548 -0.040443 0.095457 4.77908 1.99018 21.62683 -0.019862 -0.023188 -0.013382 2.05604 0.04730 20.46141 -0.036582 0.023924 0.029016 2.04572 8.19624 21.57096 0.019676 -0.005417 -0.023299 5.66127 4.99760 20.46141 -0.036582 0.023924 0.029016 5.65096 3.24595 21.57096 0.019676 -0.005417 -0.023299 0.91704 4.96277 20.52198 -0.061176 -0.032818 -0.003573 0.95533 3.21821 21.54002 -0.038882 0.003595 -0.007598 4.52227 0.01247 20.52198 -0.061176 -0.032818 -0.003573 4.56056 8.16850 21.54002 -0.038882 0.003595 -0.007598 1.89214 6.09366 19.91611 -0.001822 0.053565 -0.047780 1.80996 1.96882 21.70042 0.004559 -0.016051 -0.010444 5.49737 1.14337 19.91611 -0.001822 0.053565 -0.047780 5.41520 6.91912 21.70042 0.004559 -0.016051 -0.010444 2.71722 5.87290 23.31219 0.025817 -0.028045 -0.022092 2.45546 3.18973 18.87329 0.018543 0.009605 0.026349 6.32245 0.92260 23.31219 0.025817 -0.028045 -0.022092 6.06070 8.14002 18.87329 0.018543 0.009605 0.026349 -0.32365 -0.41861 23.88169 -0.017823 -0.020690 0.028661 0.45595 8.00899 18.88967 0.016671 0.000706 0.005511 3.28158 4.53168 23.88169 -0.017823 -0.020690 0.028661 4.06119 3.05870 18.88967 0.016671 0.000706 0.005511 ----------------------------------------------------------------------------------- total drift: 0.002902 -0.000191 -0.001602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8051889871 eV energy without entropy= -504.8051889871 energy(sigma->0) = -504.80518899 d Force = 0.1976712E-03[-0.619E-03, 0.101E-02] d Energy = 0.2534298E-03-0.558E-04 d Force =-0.3148204E+02[-0.314E+02,-0.315E+02] d Ewald =-0.3148204E+02 0.600E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5465919E-03 (-0.5397344E-01) number of electron 320.0000017 magnetization augmentation part 24.2902683 magnetization free energy = -0.499471993381E+03 energy without entropy= -0.499471993381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1060541E-02 (-0.1154996E-02) number of electron 320.0000017 magnetization augmentation part 24.2903543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 0.9065 free energy = -0.499473053921E+03 energy without entropy= -0.499473053921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5238536E-04 (-0.2440561E-04) number of electron 320.0000017 magnetization augmentation part 24.2900519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 0.9479 1.9095 free energy = -0.499473001536E+03 energy without entropy= -0.499473001536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1216740E-05 (-0.2710170E-04) number of electron 320.0000017 magnetization augmentation part 24.2900201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.0866 0.9235 0.9235 free energy = -0.499473000319E+03 energy without entropy= -0.499473000319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4272202E-05 (-0.5747329E-05) number of electron 320.0000017 magnetization augmentation part 24.2900201 magnetization free energy = -0.499472996047E+03 energy without entropy= -0.499472996047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6446 2 -41.6446 3 -44.6477 4 -44.6477 5-100.1019 6 -96.0482 7-100.1019 8 -96.0482 9 -79.8734 10 -75.7206 11 -79.8734 12 -75.7206 13 -80.2050 14 -75.3196 15 -80.2050 16 -75.3196 17 -79.4383 18 -76.1843 19 -79.4383 20 -76.1843 21 -79.7748 22 -75.9507 23 -79.7748 24 -75.9507 25 -78.5533 26 -77.1176 27 -78.5533 28 -77.1176 29 -78.5098 30 -76.6346 31 -78.5098 32 -76.6346 33 -77.5627 34 -77.3180 35 -77.5627 36 -77.3180 37 -80.7779 38 -80.7435 39 -80.7779 40 -80.7435 41 -80.7515 42 -80.5808 43 -80.7515 44 -80.5808 45 -81.6546 46 -79.9098 47 -81.6546 48 -79.9098 49 -42.4902 50 -39.3889 51 -42.4902 52 -39.3889 53 -42.3288 54 -40.5618 55 -42.3288 56 -40.5618 57 -42.3480 58 -39.8493 59 -42.3480 60 -39.8493 61 -42.0477 62 -39.7675 63 -42.0477 64 -39.7675 65 -41.3845 66 -39.6769 67 -41.3845 68 -39.6769 69 -40.0395 70 -41.0479 71 -40.0395 72 -41.0479 73 -43.7533 74 -44.1825 75 -43.7533 76 -44.1825 77 -44.1334 78 -44.1550 79 -44.1334 80 -44.1550 81 -44.1065 82 -44.0816 83 -44.1065 84 -44.0816 85 -43.5200 86 -44.0771 87 -43.5200 88 -44.0771 89 -45.4780 90 -43.3051 91 -45.4780 92 -43.3051 93 -45.4878 94 -43.2495 95 -45.4878 96 -43.2495 E-fermi : -1.7152 XC(G=0): -4.2305 alpha+bet : -3.1374 Fermi energy: -1.7152459117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5533 2.00000 2 -28.5352 2.00000 3 -26.3539 2.00000 4 -26.3439 2.00000 5 -25.7454 2.00000 6 -25.6520 2.00000 7 -25.5436 2.00000 8 -25.4619 2.00000 9 -25.4453 2.00000 10 -25.2158 2.00000 11 -25.0935 2.00000 12 -25.0449 2.00000 13 -24.6395 2.00000 14 -24.6308 2.00000 15 -24.4698 2.00000 16 -24.4479 2.00000 17 -24.4120 2.00000 18 -24.3935 2.00000 19 -24.3469 2.00000 20 -24.3308 2.00000 21 -24.1677 2.00000 22 -24.0688 2.00000 23 -23.3398 2.00000 24 -23.3126 2.00000 25 -23.2242 2.00000 26 -23.2192 2.00000 27 -22.1940 2.00000 28 -22.1930 2.00000 29 -21.8436 2.00000 30 -21.8378 2.00000 31 -21.6519 2.00000 32 -21.5698 2.00000 33 -21.3011 2.00000 34 -21.1907 2.00000 35 -20.4073 2.00000 36 -20.3406 2.00000 37 -20.3054 2.00000 38 -20.2795 2.00000 39 -20.1260 2.00000 40 -20.0504 2.00000 41 -14.8533 2.00000 42 -14.4667 2.00000 43 -14.2056 2.00000 44 -14.1812 2.00000 45 -13.8796 2.00000 46 -13.7568 2.00000 47 -13.4892 2.00000 48 -13.1638 2.00000 49 -12.9723 2.00000 50 -12.8419 2.00000 51 -12.8395 2.00000 52 -12.8394 2.00000 53 -12.6246 2.00000 54 -12.5948 2.00000 55 -12.0655 2.00000 56 -11.8736 2.00000 57 -11.8096 2.00000 58 -11.6631 2.00000 59 -11.6116 2.00000 60 -11.3399 2.00000 61 -11.3182 2.00000 62 -11.2435 2.00000 63 -11.0731 2.00000 64 -10.9391 2.00000 65 -10.8323 2.00000 66 -10.7414 2.00000 67 -10.7188 2.00000 68 -10.7089 2.00000 69 -10.5985 2.00000 70 -10.5040 2.00000 71 -10.4045 2.00000 72 -10.2757 2.00000 73 -10.2028 2.00000 74 -10.0671 2.00000 75 -10.0458 2.00000 76 -10.0443 2.00000 77 -9.9923 2.00000 78 -9.7839 2.00000 79 -9.7630 2.00000 80 -9.7512 2.00000 81 -9.7307 2.00000 82 -9.6396 2.00000 83 -9.6074 2.00000 84 -9.4892 2.00000 85 -9.1776 2.00000 86 -8.8958 2.00000 87 -8.7446 2.00000 88 -8.6906 2.00000 89 -8.5354 2.00000 90 -8.4916 2.00000 91 -8.4908 2.00000 92 -8.3781 2.00000 93 -8.3712 2.00000 94 -8.3263 2.00000 95 -8.2364 2.00000 96 -8.1997 2.00000 97 -8.1180 2.00000 98 -8.1090 2.00000 99 -8.0003 2.00000 100 -7.9859 2.00000 101 -7.9246 2.00000 102 -7.9244 2.00000 103 -7.9169 2.00000 104 -7.8592 2.00000 105 -7.8446 2.00000 106 -7.8422 2.00000 107 -7.7763 2.00000 108 -7.7611 2.00000 109 -7.7404 2.00000 110 -7.5453 2.00000 111 -7.5422 2.00000 112 -7.5086 2.00000 113 -7.4783 2.00000 114 -7.3293 2.00000 115 -7.1638 2.00000 116 -6.9627 2.00000 117 -6.8035 2.00000 118 -6.7966 2.00000 119 -6.7944 2.00000 120 -6.7402 2.00000 121 -6.7163 2.00000 122 -6.6857 2.00000 123 -6.5106 2.00000 124 -6.5083 2.00000 125 -6.3541 2.00000 126 -6.3408 2.00000 127 -6.2576 2.00000 128 -6.2530 2.00000 129 -6.2005 2.00000 130 -6.0707 2.00000 131 -6.0589 2.00000 132 -6.0000 2.00000 133 -5.4023 2.00000 134 -5.3615 2.00000 135 -5.3598 2.00000 136 -5.2478 2.00000 137 -5.0798 2.00000 138 -5.0150 2.00000 139 -4.8845 2.00000 140 -4.7757 2.00000 141 -4.5362 2.00000 142 -4.5066 2.00000 143 -4.4539 2.00000 144 -4.2986 2.00000 145 -4.2816 2.00000 146 -4.1830 2.00000 147 -3.9467 2.00000 148 -3.9250 2.00000 149 -3.8269 2.00000 150 -3.8134 2.00000 151 -3.7145 2.00000 152 -3.7019 2.00000 153 -3.5499 2.00000 154 -3.4304 2.00000 155 -2.4806 2.00000 156 -2.4243 2.00000 157 -2.2680 2.00000 158 -2.1652 2.00000 159 -1.9626 2.00000 160 -1.9377 2.00000 161 -1.4908 0.00000 162 -0.2605 0.00000 163 0.0025 0.00000 164 0.3908 0.00000 165 1.0184 0.00000 166 1.2464 0.00000 167 1.5627 0.00000 168 1.8323 0.00000 169 1.9474 0.00000 170 1.9805 0.00000 171 2.0000 0.00000 172 2.2781 0.00000 173 2.4582 0.00000 174 2.4827 0.00000 175 2.6712 0.00000 176 2.7355 0.00000 177 2.8621 0.00000 178 2.9348 0.00000 179 2.9580 0.00000 180 3.0061 0.00000 181 3.0309 0.00000 182 3.1736 0.00000 183 3.2235 0.00000 184 3.3011 0.00000 185 3.4333 0.00000 186 3.4430 0.00000 187 3.5160 0.00000 188 3.7254 0.00000 189 3.7299 0.00000 190 3.7882 0.00000 191 3.8169 0.00000 192 3.9271 0.00000 193 4.1037 0.00000 194 4.1197 0.00000 195 4.1459 0.00000 196 4.1948 0.00000 197 4.2489 0.00000 198 4.4596 0.00000 199 4.5016 0.00000 200 4.5647 0.00000 201 4.7271 0.00000 202 4.9949 0.00000 203 5.0118 0.00000 204 5.0511 0.00000 205 5.1523 0.00000 206 5.2223 0.00000 207 5.2510 0.00000 208 5.2843 0.00000 209 5.3254 0.00000 210 5.3488 0.00000 211 5.4508 0.00000 212 5.4901 0.00000 213 5.5264 0.00000 214 5.5701 0.00000 215 5.6363 0.00000 216 5.6558 0.00000 217 5.7466 0.00000 218 5.7936 0.00000 219 5.7983 0.00000 220 5.8339 0.00000 221 5.8716 0.00000 222 5.9474 0.00000 223 5.9762 0.00000 224 6.0509 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5467 2.00000 2 -28.5376 2.00000 3 -26.3509 2.00000 4 -26.3459 2.00000 5 -25.7271 2.00000 6 -25.6822 2.00000 7 -25.5201 2.00000 8 -25.4808 2.00000 9 -25.3990 2.00000 10 -25.2848 2.00000 11 -25.0862 2.00000 12 -25.0625 2.00000 13 -24.6910 2.00000 14 -24.6791 2.00000 15 -24.4640 2.00000 16 -24.4614 2.00000 17 -24.4526 2.00000 18 -24.4468 2.00000 19 -24.2336 2.00000 20 -24.2028 2.00000 21 -24.1463 2.00000 22 -24.0711 2.00000 23 -23.3353 2.00000 24 -23.3218 2.00000 25 -23.2216 2.00000 26 -23.2194 2.00000 27 -22.1906 2.00000 28 -22.1898 2.00000 29 -21.8749 2.00000 30 -21.8745 2.00000 31 -21.6044 2.00000 32 -21.5636 2.00000 33 -21.2655 2.00000 34 -21.2130 2.00000 35 -20.3893 2.00000 36 -20.3519 2.00000 37 -20.3088 2.00000 38 -20.2996 2.00000 39 -20.1019 2.00000 40 -20.0642 2.00000 41 -14.8253 2.00000 42 -14.6515 2.00000 43 -14.1999 2.00000 44 -14.1870 2.00000 45 -13.8850 2.00000 46 -13.8089 2.00000 47 -13.3504 2.00000 48 -13.2755 2.00000 49 -13.0990 2.00000 50 -13.0566 2.00000 51 -12.8031 2.00000 52 -12.7770 2.00000 53 -12.5859 2.00000 54 -12.5277 2.00000 55 -11.9872 2.00000 56 -11.9481 2.00000 57 -11.6229 2.00000 58 -11.5416 2.00000 59 -11.5198 2.00000 60 -11.2967 2.00000 61 -11.2731 2.00000 62 -11.2662 2.00000 63 -11.0170 2.00000 64 -10.9377 2.00000 65 -10.8340 2.00000 66 -10.7880 2.00000 67 -10.7742 2.00000 68 -10.6593 2.00000 69 -10.5758 2.00000 70 -10.5002 2.00000 71 -10.3063 2.00000 72 -10.2451 2.00000 73 -10.1357 2.00000 74 -10.1011 2.00000 75 -10.0645 2.00000 76 -10.0116 2.00000 77 -9.9894 2.00000 78 -9.9824 2.00000 79 -9.7506 2.00000 80 -9.7458 2.00000 81 -9.7156 2.00000 82 -9.6085 2.00000 83 -9.5539 2.00000 84 -9.4568 2.00000 85 -9.1341 2.00000 86 -8.8980 2.00000 87 -8.8272 2.00000 88 -8.7197 2.00000 89 -8.5924 2.00000 90 -8.5586 2.00000 91 -8.4000 2.00000 92 -8.3718 2.00000 93 -8.3364 2.00000 94 -8.3027 2.00000 95 -8.2347 2.00000 96 -8.1622 2.00000 97 -8.1257 2.00000 98 -8.1206 2.00000 99 -8.0759 2.00000 100 -8.0502 2.00000 101 -8.0312 2.00000 102 -7.9930 2.00000 103 -7.9566 2.00000 104 -7.8498 2.00000 105 -7.8334 2.00000 106 -7.7801 2.00000 107 -7.7659 2.00000 108 -7.7227 2.00000 109 -7.6747 2.00000 110 -7.5593 2.00000 111 -7.5238 2.00000 112 -7.5228 2.00000 113 -7.4824 2.00000 114 -7.4781 2.00000 115 -7.0950 2.00000 116 -7.0457 2.00000 117 -6.8340 2.00000 118 -6.8300 2.00000 119 -6.7523 2.00000 120 -6.7282 2.00000 121 -6.7148 2.00000 122 -6.6715 2.00000 123 -6.4386 2.00000 124 -6.4206 2.00000 125 -6.3621 2.00000 126 -6.3479 2.00000 127 -6.3012 2.00000 128 -6.2265 2.00000 129 -6.2012 2.00000 130 -6.1734 2.00000 131 -6.1109 2.00000 132 -6.0863 2.00000 133 -5.4323 2.00000 134 -5.4038 2.00000 135 -5.3331 2.00000 136 -5.2573 2.00000 137 -5.0493 2.00000 138 -5.0123 2.00000 139 -4.8620 2.00000 140 -4.8155 2.00000 141 -4.5293 2.00000 142 -4.5226 2.00000 143 -4.3893 2.00000 144 -4.3278 2.00000 145 -4.2909 2.00000 146 -4.2561 2.00000 147 -3.9606 2.00000 148 -3.9542 2.00000 149 -3.8079 2.00000 150 -3.7856 2.00000 151 -3.7192 2.00000 152 -3.7172 2.00000 153 -3.5107 2.00000 154 -3.4505 2.00000 155 -2.4532 2.00000 156 -2.4266 2.00000 157 -2.2392 2.00000 158 -2.1885 2.00000 159 -1.9630 2.00000 160 -1.9511 2.00000 161 -1.1410 0.00000 162 -0.4288 0.00000 163 0.3478 0.00000 164 0.5121 0.00000 165 0.7272 0.00000 166 1.2072 0.00000 167 1.4666 0.00000 168 1.6670 0.00000 169 1.8281 0.00000 170 1.8613 0.00000 171 2.1729 0.00000 172 2.3470 0.00000 173 2.4667 0.00000 174 2.4736 0.00000 175 2.5798 0.00000 176 2.7066 0.00000 177 2.8086 0.00000 178 2.8835 0.00000 179 3.0725 0.00000 180 3.0769 0.00000 181 3.1151 0.00000 182 3.1540 0.00000 183 3.2954 0.00000 184 3.3684 0.00000 185 3.3938 0.00000 186 3.4754 0.00000 187 3.5185 0.00000 188 3.6167 0.00000 189 3.7851 0.00000 190 3.8271 0.00000 191 3.9100 0.00000 192 4.0119 0.00000 193 4.2045 0.00000 194 4.2597 0.00000 195 4.3235 0.00000 196 4.3612 0.00000 197 4.3981 0.00000 198 4.5151 0.00000 199 4.6115 0.00000 200 4.6288 0.00000 201 4.7810 0.00000 202 4.8099 0.00000 203 4.8708 0.00000 204 4.9997 0.00000 205 5.0338 0.00000 206 5.0951 0.00000 207 5.1402 0.00000 208 5.2245 0.00000 209 5.2801 0.00000 210 5.3865 0.00000 211 5.4196 0.00000 212 5.4466 0.00000 213 5.5528 0.00000 214 5.5745 0.00000 215 5.6509 0.00000 216 5.6779 0.00000 217 5.7335 0.00000 218 5.7715 0.00000 219 5.8050 0.00000 220 5.8227 0.00000 221 5.9036 0.00000 222 5.9363 0.00000 223 6.0244 0.00000 224 6.0322 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5443 2.00000 2 -28.5443 2.00000 3 -26.3488 2.00000 4 -26.3488 2.00000 5 -25.6940 2.00000 6 -25.6940 2.00000 7 -25.5604 2.00000 8 -25.5604 2.00000 9 -25.2475 2.00000 10 -25.2475 2.00000 11 -25.1048 2.00000 12 -25.1048 2.00000 13 -24.6333 2.00000 14 -24.6333 2.00000 15 -24.4590 2.00000 16 -24.4590 2.00000 17 -24.4024 2.00000 18 -24.4024 2.00000 19 -24.3391 2.00000 20 -24.3391 2.00000 21 -24.1144 2.00000 22 -24.1144 2.00000 23 -23.3268 2.00000 24 -23.3268 2.00000 25 -23.2216 2.00000 26 -23.2216 2.00000 27 -22.1936 2.00000 28 -22.1936 2.00000 29 -21.8419 2.00000 30 -21.8419 2.00000 31 -21.6092 2.00000 32 -21.6092 2.00000 33 -21.2499 2.00000 34 -21.2499 2.00000 35 -20.3704 2.00000 36 -20.3704 2.00000 37 -20.2912 2.00000 38 -20.2912 2.00000 39 -20.0892 2.00000 40 -20.0892 2.00000 41 -14.7106 2.00000 42 -14.7106 2.00000 43 -14.1930 2.00000 44 -14.1930 2.00000 45 -13.6479 2.00000 46 -13.6479 2.00000 47 -13.4631 2.00000 48 -13.4631 2.00000 49 -12.9259 2.00000 50 -12.9259 2.00000 51 -12.8140 2.00000 52 -12.8140 2.00000 53 -12.6540 2.00000 54 -12.6540 2.00000 55 -11.9264 2.00000 56 -11.9264 2.00000 57 -11.6771 2.00000 58 -11.6771 2.00000 59 -11.5052 2.00000 60 -11.5052 2.00000 61 -11.3041 2.00000 62 -11.3041 2.00000 63 -10.9725 2.00000 64 -10.9725 2.00000 65 -10.8117 2.00000 66 -10.8117 2.00000 67 -10.7613 2.00000 68 -10.7613 2.00000 69 -10.5737 2.00000 70 -10.5737 2.00000 71 -10.3229 2.00000 72 -10.3229 2.00000 73 -10.1146 2.00000 74 -10.1146 2.00000 75 -10.0322 2.00000 76 -10.0322 2.00000 77 -9.8602 2.00000 78 -9.8602 2.00000 79 -9.7532 2.00000 80 -9.7532 2.00000 81 -9.6902 2.00000 82 -9.6902 2.00000 83 -9.5773 2.00000 84 -9.5773 2.00000 85 -9.0002 2.00000 86 -9.0002 2.00000 87 -8.7164 2.00000 88 -8.7164 2.00000 89 -8.5216 2.00000 90 -8.5216 2.00000 91 -8.4670 2.00000 92 -8.4670 2.00000 93 -8.3346 2.00000 94 -8.3346 2.00000 95 -8.1836 2.00000 96 -8.1836 2.00000 97 -8.1250 2.00000 98 -8.1250 2.00000 99 -8.0403 2.00000 100 -8.0403 2.00000 101 -7.9778 2.00000 102 -7.9778 2.00000 103 -7.8684 2.00000 104 -7.8684 2.00000 105 -7.7822 2.00000 106 -7.7822 2.00000 107 -7.7486 2.00000 108 -7.7486 2.00000 109 -7.5874 2.00000 110 -7.5874 2.00000 111 -7.5049 2.00000 112 -7.5049 2.00000 113 -7.4802 2.00000 114 -7.4802 2.00000 115 -7.1111 2.00000 116 -7.1111 2.00000 117 -6.8858 2.00000 118 -6.8858 2.00000 119 -6.7181 2.00000 120 -6.7181 2.00000 121 -6.7003 2.00000 122 -6.7003 2.00000 123 -6.4574 2.00000 124 -6.4574 2.00000 125 -6.3314 2.00000 126 -6.3314 2.00000 127 -6.2303 2.00000 128 -6.2303 2.00000 129 -6.1713 2.00000 130 -6.1713 2.00000 131 -6.0355 2.00000 132 -6.0355 2.00000 133 -5.3611 2.00000 134 -5.3611 2.00000 135 -5.3000 2.00000 136 -5.3000 2.00000 137 -5.0569 2.00000 138 -5.0569 2.00000 139 -4.8225 2.00000 140 -4.8225 2.00000 141 -4.5105 2.00000 142 -4.5105 2.00000 143 -4.3507 2.00000 144 -4.3507 2.00000 145 -4.2823 2.00000 146 -4.2823 2.00000 147 -3.9493 2.00000 148 -3.9493 2.00000 149 -3.7896 2.00000 150 -3.7896 2.00000 151 -3.7379 2.00000 152 -3.7379 2.00000 153 -3.4841 2.00000 154 -3.4841 2.00000 155 -2.4445 2.00000 156 -2.4445 2.00000 157 -2.2166 2.00000 158 -2.2166 2.00000 159 -1.9551 2.00000 160 -1.9551 2.00000 161 -1.0612 0.00000 162 -1.0612 0.00000 163 0.4080 0.00000 164 0.4080 0.00000 165 1.2320 0.00000 166 1.2320 0.00000 167 1.5778 0.00000 168 1.5778 0.00000 169 1.9408 0.00000 170 1.9408 0.00000 171 2.1792 0.00000 172 2.1792 0.00000 173 2.4959 0.00000 174 2.4959 0.00000 175 2.6430 0.00000 176 2.6430 0.00000 177 2.8797 0.00000 178 2.8797 0.00000 179 2.9897 0.00000 180 2.9897 0.00000 181 3.1007 0.00000 182 3.1007 0.00000 183 3.2209 0.00000 184 3.2209 0.00000 185 3.4537 0.00000 186 3.4537 0.00000 187 3.5867 0.00000 188 3.5867 0.00000 189 3.6876 0.00000 190 3.6876 0.00000 191 3.9088 0.00000 192 3.9088 0.00000 193 4.2693 0.00000 194 4.2693 0.00000 195 4.3657 0.00000 196 4.3657 0.00000 197 4.4843 0.00000 198 4.4843 0.00000 199 4.6088 0.00000 200 4.6088 0.00000 201 4.7974 0.00000 202 4.7974 0.00000 203 4.9233 0.00000 204 4.9233 0.00000 205 4.9917 0.00000 206 4.9917 0.00000 207 5.2001 0.00000 208 5.2001 0.00000 209 5.2411 0.00000 210 5.2411 0.00000 211 5.4465 0.00000 212 5.4465 0.00000 213 5.5078 0.00000 214 5.5078 0.00000 215 5.6084 0.00000 216 5.6084 0.00000 217 5.7285 0.00000 218 5.7285 0.00000 219 5.8580 0.00000 220 5.8580 0.00000 221 5.9227 0.00000 222 5.9227 0.00000 223 5.9962 0.00000 224 5.9962 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5422 2.00000 2 -28.5420 2.00000 3 -26.3495 2.00000 4 -26.3471 2.00000 5 -25.6860 2.00000 6 -25.6787 2.00000 7 -25.5821 2.00000 8 -25.5764 2.00000 9 -25.2449 2.00000 10 -25.2209 2.00000 11 -25.1339 2.00000 12 -25.1151 2.00000 13 -24.6954 2.00000 14 -24.6932 2.00000 15 -24.4591 2.00000 16 -24.4589 2.00000 17 -24.4566 2.00000 18 -24.4444 2.00000 19 -24.2205 2.00000 20 -24.2199 2.00000 21 -24.1030 2.00000 22 -24.1028 2.00000 23 -23.3350 2.00000 24 -23.3215 2.00000 25 -23.2217 2.00000 26 -23.2203 2.00000 27 -22.1917 2.00000 28 -22.1888 2.00000 29 -21.8833 2.00000 30 -21.8713 2.00000 31 -21.5948 2.00000 32 -21.5611 2.00000 33 -21.2702 2.00000 34 -21.2150 2.00000 35 -20.3929 2.00000 36 -20.3484 2.00000 37 -20.3066 2.00000 38 -20.3011 2.00000 39 -20.1110 2.00000 40 -20.0556 2.00000 41 -14.7760 2.00000 42 -14.7363 2.00000 43 -14.2010 2.00000 44 -14.1850 2.00000 45 -13.7692 2.00000 46 -13.7392 2.00000 47 -13.4239 2.00000 48 -13.3863 2.00000 49 -13.1020 2.00000 50 -13.0645 2.00000 51 -12.8246 2.00000 52 -12.7795 2.00000 53 -12.5610 2.00000 54 -12.5604 2.00000 55 -11.8747 2.00000 56 -11.7967 2.00000 57 -11.7067 2.00000 58 -11.6817 2.00000 59 -11.4712 2.00000 60 -11.3377 2.00000 61 -11.3230 2.00000 62 -11.1717 2.00000 63 -11.0107 2.00000 64 -10.9367 2.00000 65 -10.8357 2.00000 66 -10.8338 2.00000 67 -10.7802 2.00000 68 -10.6789 2.00000 69 -10.6102 2.00000 70 -10.4444 2.00000 71 -10.2741 2.00000 72 -10.2323 2.00000 73 -10.1080 2.00000 74 -10.1057 2.00000 75 -10.0606 2.00000 76 -10.0016 2.00000 77 -9.9942 2.00000 78 -9.9712 2.00000 79 -9.7214 2.00000 80 -9.7116 2.00000 81 -9.7044 2.00000 82 -9.6699 2.00000 83 -9.5433 2.00000 84 -9.5320 2.00000 85 -9.0820 2.00000 86 -9.0344 2.00000 87 -8.7636 2.00000 88 -8.7594 2.00000 89 -8.6341 2.00000 90 -8.5644 2.00000 91 -8.3987 2.00000 92 -8.3728 2.00000 93 -8.3084 2.00000 94 -8.3070 2.00000 95 -8.2000 2.00000 96 -8.1971 2.00000 97 -8.1289 2.00000 98 -8.1263 2.00000 99 -8.0933 2.00000 100 -8.0701 2.00000 101 -8.0083 2.00000 102 -7.9935 2.00000 103 -7.8990 2.00000 104 -7.8745 2.00000 105 -7.7910 2.00000 106 -7.7769 2.00000 107 -7.6893 2.00000 108 -7.6779 2.00000 109 -7.6096 2.00000 110 -7.5844 2.00000 111 -7.5722 2.00000 112 -7.4946 2.00000 113 -7.4812 2.00000 114 -7.4403 2.00000 115 -7.1923 2.00000 116 -7.0519 2.00000 117 -6.9974 2.00000 118 -6.7786 2.00000 119 -6.7543 2.00000 120 -6.7326 2.00000 121 -6.7046 2.00000 122 -6.6435 2.00000 123 -6.4833 2.00000 124 -6.3993 2.00000 125 -6.3783 2.00000 126 -6.2972 2.00000 127 -6.2879 2.00000 128 -6.2402 2.00000 129 -6.2011 2.00000 130 -6.1885 2.00000 131 -6.0951 2.00000 132 -6.0925 2.00000 133 -5.4620 2.00000 134 -5.3736 2.00000 135 -5.3194 2.00000 136 -5.2362 2.00000 137 -5.0463 2.00000 138 -5.0032 2.00000 139 -4.8711 2.00000 140 -4.8460 2.00000 141 -4.5561 2.00000 142 -4.4540 2.00000 143 -4.4190 2.00000 144 -4.3473 2.00000 145 -4.2740 2.00000 146 -4.2545 2.00000 147 -3.9579 2.00000 148 -3.9478 2.00000 149 -3.8386 2.00000 150 -3.7668 2.00000 151 -3.7320 2.00000 152 -3.7239 2.00000 153 -3.4942 2.00000 154 -3.4499 2.00000 155 -2.4652 2.00000 156 -2.4234 2.00000 157 -2.2480 2.00000 158 -2.1743 2.00000 159 -1.9655 2.00000 160 -1.9445 2.00000 161 -0.8555 0.00000 162 -0.7400 0.00000 163 0.2516 0.00000 164 0.3152 0.00000 165 0.9714 0.00000 166 1.0597 0.00000 167 1.5191 0.00000 168 1.7003 0.00000 169 2.0559 0.00000 170 2.0928 0.00000 171 2.2294 0.00000 172 2.2860 0.00000 173 2.4340 0.00000 174 2.5672 0.00000 175 2.6681 0.00000 176 2.6745 0.00000 177 2.7976 0.00000 178 2.9165 0.00000 179 3.0180 0.00000 180 3.1048 0.00000 181 3.1324 0.00000 182 3.1519 0.00000 183 3.2541 0.00000 184 3.2623 0.00000 185 3.3298 0.00000 186 3.4523 0.00000 187 3.5500 0.00000 188 3.5850 0.00000 189 3.6844 0.00000 190 3.7044 0.00000 191 3.9219 0.00000 192 3.9348 0.00000 193 4.1576 0.00000 194 4.1626 0.00000 195 4.3103 0.00000 196 4.3916 0.00000 197 4.5102 0.00000 198 4.5217 0.00000 199 4.6697 0.00000 200 4.6803 0.00000 201 4.7946 0.00000 202 4.8412 0.00000 203 4.8528 0.00000 204 4.9671 0.00000 205 4.9671 0.00000 206 5.0043 0.00000 207 5.0610 0.00000 208 5.1813 0.00000 209 5.2213 0.00000 210 5.3444 0.00000 211 5.3985 0.00000 212 5.4657 0.00000 213 5.5948 0.00000 214 5.5994 0.00000 215 5.6423 0.00000 216 5.6453 0.00000 217 5.6949 0.00000 218 5.7009 0.00000 219 5.7503 0.00000 220 5.8322 0.00000 221 5.8714 0.00000 222 5.9028 0.00000 223 5.9360 0.00000 224 5.9925 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.003 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.003 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.003 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289044 Edisp (eV): -5.33230 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79207.04127 79643.33238-86153.04989 -395.03740 379.54940 328.14964 Hartree 83997.25739 84334.61095-78384.93492 -205.84030 183.82917 190.71362 E(xc) -1470.82526 -1470.11953 -1473.72080 -0.95213 1.03769 0.89541 Local ************************160174.89049 565.39602 -524.14554 -491.26460 n-local -843.23241 -835.14309 -857.21190 -2.78194 0.71666 1.04577 augment 207.64221 208.42644 219.81191 2.27323 -2.55492 -1.68199 Kinetic 6076.71621 6074.00639 6264.12429 37.55273 -38.21704 -28.65304 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77088 -6.57282 -5.91141 0.09942 -0.08717 -0.00733 ------------------------------------------------------------------------------------- Total 3.66197 0.87416 -3.26358 0.70964 0.12825 -0.80251 in kB 3.16102 0.75458 -2.81713 0.61256 0.11071 -0.69273 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.353E+01 0.565E+00 0.147E+03 -.281E+01 -.189E+00 -.148E+03 -.720E+00 -.414E+00 0.140E+01 0.204E-03 -.154E-03 0.188E-04 0.353E+01 0.565E+00 0.147E+03 -.281E+01 -.189E+00 -.148E+03 -.720E+00 -.414E+00 0.140E+01 0.204E-03 -.154E-03 0.188E-04 -.758E+00 0.111E+01 -.281E+03 0.552E+00 -.173E+01 0.280E+03 0.208E+00 0.593E+00 0.110E+01 0.379E-04 -.247E-04 0.231E-03 -.758E+00 0.111E+01 -.281E+03 0.552E+00 -.173E+01 0.280E+03 0.208E+00 0.593E+00 0.110E+01 0.379E-04 -.247E-04 0.231E-03 -.856E+01 -.582E+01 -.292E+03 0.726E+01 0.735E+01 0.286E+03 0.124E+01 -.154E+01 0.587E+01 0.192E-03 -.398E-03 0.567E-03 0.472E+01 0.373E+01 0.993E+03 -.588E+01 -.658E+01 -.999E+03 0.124E+01 0.282E+01 0.605E+01 -.167E-02 0.625E-03 -.271E-03 -.856E+01 -.582E+01 -.292E+03 0.726E+01 0.735E+01 0.286E+03 0.124E+01 -.154E+01 0.587E+01 0.192E-03 -.398E-03 0.567E-03 0.472E+01 0.373E+01 0.993E+03 -.588E+01 -.658E+01 -.999E+03 0.124E+01 0.282E+01 0.605E+01 -.167E-02 0.625E-03 -.271E-03 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.973E+01 0.131E-02 -.105E-02 -.181E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.256E+02 0.194E+02 -.195E-03 0.253E-03 0.923E-03 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.174E+03 -.356E+02 0.223E+02 0.973E+01 0.131E-02 -.105E-02 -.181E-03 0.212E+03 -.143E+03 0.114E+04 -.246E+03 0.169E+03 -.116E+04 0.335E+02 -.256E+02 0.194E+02 -.195E-03 0.253E-03 0.923E-03 -.113E+02 -.857E+02 -.868E+03 0.127E+02 0.961E+02 0.899E+03 -.137E+01 -.104E+02 -.307E+02 -.474E-03 -.450E-04 0.889E-03 -.176E+02 0.235E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.355E+01 0.422E+02 0.328E+02 -.183E-02 0.231E-02 0.540E-03 -.113E+02 -.857E+02 -.868E+03 0.127E+02 0.961E+02 0.899E+03 -.137E+01 -.104E+02 -.307E+02 -.474E-03 -.450E-04 0.889E-03 -.176E+02 0.235E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.355E+01 0.422E+02 0.328E+02 -.183E-02 0.231E-02 0.540E-03 0.139E+01 -.207E+03 0.262E+02 -.241E+01 0.248E+03 -.562E+02 0.105E+01 -.414E+02 0.300E+02 -.536E-03 0.889E-04 -.984E-03 0.614E+02 0.996E+02 0.478E+03 -.664E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 -.321E-03 0.874E-03 -.992E-03 0.139E+01 -.207E+03 0.262E+02 -.241E+01 0.248E+03 -.562E+02 0.105E+01 -.414E+02 0.300E+02 -.536E-03 0.889E-04 -.984E-03 0.614E+02 0.996E+02 0.478E+03 -.664E+02 -.113E+03 -.449E+03 0.492E+01 0.133E+02 -.296E+02 -.321E-03 0.874E-03 -.992E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.885E+01 0.438E-03 -.313E-03 0.120E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 -.241E-02 -.127E-02 -.360E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.885E+01 0.438E-03 -.313E-03 0.120E-02 -.233E+03 -.106E+03 0.104E+04 0.267E+03 0.126E+03 -.104E+04 -.340E+02 -.201E+02 0.725E+01 -.241E-02 -.127E-02 -.360E-03 -.103E+02 -.168E+02 0.200E+03 -.250E+01 0.109E+02 -.236E+03 0.128E+02 0.593E+01 0.360E+02 -.173E-02 0.747E-03 0.350E-03 0.192E+02 0.295E+02 0.600E+03 -.104E+02 -.408E+02 -.573E+03 -.886E+01 0.114E+02 -.270E+02 -.136E-02 0.603E-03 -.803E-03 -.103E+02 -.168E+02 0.200E+03 -.250E+01 0.109E+02 -.236E+03 0.128E+02 0.593E+01 0.360E+02 -.173E-02 0.747E-03 0.350E-03 0.192E+02 0.295E+02 0.600E+03 -.104E+02 -.408E+02 -.573E+03 -.886E+01 0.114E+02 -.270E+02 -.136E-02 0.603E-03 -.803E-03 -.335E+02 0.400E+02 0.936E+02 0.689E+02 -.514E+02 -.733E+02 -.354E+02 0.114E+02 -.203E+02 -.155E-02 0.398E-02 -.540E-03 0.467E+02 -.551E+02 0.745E+03 -.703E+02 0.632E+02 -.734E+03 0.236E+02 -.809E+01 -.103E+02 -.207E-02 -.114E-02 0.149E-02 -.335E+02 0.400E+02 0.936E+02 0.689E+02 -.514E+02 -.733E+02 -.354E+02 0.114E+02 -.203E+02 -.155E-02 0.398E-02 -.540E-03 0.467E+02 -.551E+02 0.745E+03 -.703E+02 0.632E+02 -.734E+03 0.236E+02 -.809E+01 -.103E+02 -.207E-02 -.114E-02 0.149E-02 0.533E+02 -.285E+02 0.176E+03 -.744E+02 0.390E+02 -.146E+03 0.212E+02 -.105E+02 -.300E+02 -.234E-02 -.209E-02 0.376E-03 -.569E+02 -.104E+02 0.514E+03 0.427E+02 -.278E+01 -.488E+03 0.142E+02 0.132E+02 -.263E+02 -.523E-03 0.171E-03 -.117E-02 0.533E+02 -.285E+02 0.176E+03 -.744E+02 0.390E+02 -.146E+03 0.212E+02 -.105E+02 -.300E+02 -.234E-02 -.209E-02 0.376E-03 -.569E+02 -.104E+02 0.514E+03 0.427E+02 -.278E+01 -.488E+03 0.142E+02 0.132E+02 -.263E+02 -.523E-03 0.171E-03 -.117E-02 0.164E+01 -.744E+01 -.764E+03 -.190E+02 0.937E+01 0.792E+03 0.174E+02 -.188E+01 -.282E+02 0.948E-03 0.455E-04 -.120E-02 0.360E+02 0.564E+01 -.109E+04 -.572E+02 0.101E+02 0.112E+04 0.212E+02 -.157E+02 -.284E+02 0.179E-02 0.304E-02 0.770E-03 0.164E+01 -.744E+01 -.764E+03 -.190E+02 0.937E+01 0.792E+03 0.174E+02 -.188E+01 -.282E+02 0.948E-03 0.455E-04 -.120E-02 0.360E+02 0.564E+01 -.109E+04 -.572E+02 0.101E+02 0.112E+04 0.212E+02 -.157E+02 -.284E+02 0.179E-02 0.304E-02 0.770E-03 0.207E+01 0.171E+00 -.780E+03 0.147E+02 0.271E+01 0.807E+03 -.168E+02 -.289E+01 -.269E+02 0.301E-02 0.791E-04 0.275E-02 -.345E+02 0.958E+01 -.108E+04 0.562E+02 0.815E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 0.317E-02 -.749E-03 0.108E-02 0.207E+01 0.171E+00 -.780E+03 0.147E+02 0.271E+01 0.807E+03 -.168E+02 -.289E+01 -.269E+02 0.301E-02 0.791E-04 0.275E-02 -.345E+02 0.958E+01 -.108E+04 0.562E+02 0.815E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 0.317E-02 -.749E-03 0.108E-02 -.358E+02 -.241E+02 -.111E+04 0.647E+02 0.236E+02 0.107E+04 -.289E+02 0.443E+00 0.305E+02 0.550E-02 -.362E-02 0.621E-03 0.510E+01 -.752E+01 -.396E+03 -.382E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 0.186E-02 -.537E-03 0.819E-03 -.358E+02 -.241E+02 -.111E+04 0.647E+02 0.236E+02 0.107E+04 -.289E+02 0.443E+00 0.305E+02 0.550E-02 -.362E-02 0.621E-03 0.510E+01 -.752E+01 -.396E+03 -.382E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 0.186E-02 -.537E-03 0.819E-03 0.123E+02 -.531E+02 -.235E+02 -.144E+02 0.594E+02 0.284E+02 0.207E+01 -.633E+01 -.498E+01 0.856E-04 -.190E-03 -.169E-03 0.195E+01 0.123E+02 0.173E+03 -.194E+00 -.152E+02 -.178E+03 -.175E+01 0.286E+01 0.446E+01 0.607E-04 0.454E-05 0.648E-04 0.123E+02 -.531E+02 -.235E+02 -.144E+02 0.594E+02 0.284E+02 0.207E+01 -.633E+01 -.498E+01 0.856E-04 -.190E-03 -.169E-03 0.195E+01 0.123E+02 0.173E+03 -.194E+00 -.152E+02 -.178E+03 -.175E+01 0.286E+01 0.446E+01 0.607E-04 0.454E-05 0.648E-04 -.482E+02 0.300E+02 -.723E+01 0.542E+02 -.344E+02 0.108E+02 -.603E+01 0.438E+01 -.357E+01 -.110E-03 0.176E-03 -.382E-04 0.412E+02 -.240E+02 0.138E+03 -.465E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.241E+01 0.265E-03 -.182E-03 0.213E-04 -.482E+02 0.300E+02 -.723E+01 0.542E+02 -.344E+02 0.108E+02 -.603E+01 0.438E+01 -.357E+01 -.110E-03 0.176E-03 -.382E-04 0.412E+02 -.240E+02 0.138E+03 -.465E+02 0.291E+02 -.141E+03 0.536E+01 -.508E+01 0.241E+01 0.265E-03 -.182E-03 0.213E-04 0.567E+02 0.492E+02 0.608E+02 -.627E+02 -.541E+02 -.640E+02 0.597E+01 0.484E+01 0.323E+01 -.468E-03 -.179E-03 -.241E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.272E+02 -.112E+03 -.613E+01 -.380E+01 -.454E+00 -.169E-03 -.992E-04 0.920E-04 0.567E+02 0.492E+02 0.608E+02 -.627E+02 -.541E+02 -.640E+02 0.597E+01 0.484E+01 0.323E+01 -.468E-03 -.179E-03 -.241E-03 -.351E+02 -.235E+02 0.113E+03 0.413E+02 0.272E+02 -.112E+03 -.613E+01 -.380E+01 -.454E+00 -.169E-03 -.992E-04 0.920E-04 0.259E+02 -.603E+02 0.215E+02 -.288E+02 0.679E+02 -.220E+02 0.286E+01 -.752E+01 0.482E+00 -.207E-03 0.441E-03 -.492E-04 -.972E+01 0.236E+02 0.191E+03 0.104E+02 -.292E+02 -.195E+03 -.685E+00 0.560E+01 0.467E+01 -.399E-04 0.248E-03 0.260E-03 0.259E+02 -.603E+02 0.215E+02 -.288E+02 0.679E+02 -.220E+02 0.286E+01 -.752E+01 0.482E+00 -.207E-03 0.441E-03 -.492E-04 -.972E+01 0.236E+02 0.191E+03 0.104E+02 -.292E+02 -.195E+03 -.685E+00 0.560E+01 0.467E+01 -.399E-04 0.248E-03 0.260E-03 -.692E+02 -.167E+02 0.713E+02 0.766E+02 0.177E+02 -.741E+02 -.739E+01 -.103E+01 0.281E+01 -.638E-04 -.702E-04 0.116E-03 -.288E+00 -.277E+01 0.160E+03 -.291E+01 0.331E+01 -.165E+03 0.321E+01 -.537E+00 0.458E+01 -.115E-03 -.604E-04 -.141E-03 -.692E+02 -.167E+02 0.713E+02 0.766E+02 0.177E+02 -.741E+02 -.739E+01 -.103E+01 0.281E+01 -.638E-04 -.702E-04 0.116E-03 -.288E+00 -.277E+01 0.160E+03 -.291E+01 0.331E+01 -.165E+03 0.321E+01 -.537E+00 0.458E+01 -.115E-03 -.604E-04 -.141E-03 0.294E+02 0.275E+02 0.816E+02 -.316E+02 -.314E+02 -.854E+02 0.215E+01 0.392E+01 0.378E+01 0.115E-03 0.128E-03 0.321E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.685E+01 -.393E+01 0.163E+01 0.488E-03 0.223E-03 -.324E-04 0.294E+02 0.275E+02 0.816E+02 -.316E+02 -.314E+02 -.854E+02 0.215E+01 0.392E+01 0.378E+01 0.115E-03 0.128E-03 0.321E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.685E+01 -.393E+01 0.163E+01 0.488E-03 0.223E-03 -.324E-04 0.287E+01 -.205E+02 -.413E+02 -.402E+01 0.247E+02 0.357E+02 0.118E+01 -.420E+01 0.564E+01 -.614E-05 0.521E-04 -.313E-04 0.162E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.286E+00 0.711E+01 0.267E+01 -.518E-04 -.983E-04 -.105E-03 0.287E+01 -.205E+02 -.413E+02 -.402E+01 0.247E+02 0.357E+02 0.118E+01 -.420E+01 0.564E+01 -.614E-05 0.521E-04 -.313E-04 0.162E+02 0.616E+02 -.146E+03 -.164E+02 -.687E+02 0.144E+03 0.286E+00 0.711E+01 0.267E+01 -.518E-04 -.983E-04 -.105E-03 -.488E+02 0.136E+02 -.105E+03 0.549E+02 -.176E+02 0.104E+03 -.617E+01 0.398E+01 0.140E+01 0.218E-04 -.109E-03 0.910E-04 -.510E+02 -.210E+02 -.151E+03 0.574E+02 0.236E+02 0.147E+03 -.635E+01 -.255E+01 0.305E+01 -.727E-04 0.189E-03 0.551E-05 -.488E+02 0.136E+02 -.105E+03 0.549E+02 -.176E+02 0.104E+03 -.617E+01 0.398E+01 0.140E+01 0.218E-04 -.109E-03 0.910E-04 -.510E+02 -.210E+02 -.151E+03 0.574E+02 0.236E+02 0.147E+03 -.635E+01 -.255E+01 0.305E+01 -.727E-04 0.189E-03 0.551E-05 0.478E+02 0.158E+02 -.106E+03 -.539E+02 -.199E+02 0.104E+03 0.604E+01 0.406E+01 0.149E+01 0.134E-03 0.132E-03 0.144E-03 0.511E+02 -.175E+02 -.147E+03 -.576E+02 0.198E+02 0.143E+03 0.646E+01 -.233E+01 0.322E+01 0.112E-03 -.515E-04 0.789E-04 0.478E+02 0.158E+02 -.106E+03 -.539E+02 -.199E+02 0.104E+03 0.604E+01 0.406E+01 0.149E+01 0.134E-03 0.132E-03 0.144E-03 0.511E+02 -.175E+02 -.147E+03 -.576E+02 0.198E+02 0.143E+03 0.646E+01 -.233E+01 0.322E+01 0.112E-03 -.515E-04 0.789E-04 -.325E+01 -.140E+02 -.457E+02 0.438E+01 0.179E+02 0.403E+02 -.115E+01 -.381E+01 0.535E+01 0.266E-04 -.103E-03 0.299E-03 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.114E+00 0.752E+01 0.204E+01 0.154E-03 0.201E-03 0.115E-03 -.325E+01 -.140E+02 -.457E+02 0.438E+01 0.179E+02 0.403E+02 -.115E+01 -.381E+01 0.535E+01 0.266E-04 -.103E-03 0.299E-03 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.114E+00 0.752E+01 0.204E+01 0.154E-03 0.201E-03 0.115E-03 0.522E+02 -.626E+02 -.204E+03 -.575E+02 0.689E+02 0.205E+03 0.536E+01 -.632E+01 -.136E+01 0.202E-03 -.238E-04 -.162E-03 0.389E+02 0.112E+02 -.316E+01 -.455E+02 -.128E+02 -.924E+00 0.664E+01 0.160E+01 0.407E+01 0.286E-04 -.880E-04 0.542E-04 0.522E+02 -.626E+02 -.204E+03 -.575E+02 0.689E+02 0.205E+03 0.536E+01 -.632E+01 -.136E+01 0.202E-03 -.238E-04 -.162E-03 0.389E+02 0.112E+02 -.316E+01 -.455E+02 -.128E+02 -.924E+00 0.664E+01 0.160E+01 0.407E+01 0.286E-04 -.880E-04 0.542E-04 0.345E+01 0.514E+02 -.248E+03 -.382E+01 -.570E+02 0.255E+03 0.355E+00 0.555E+01 -.639E+01 -.103E-03 0.289E-03 -.366E-03 -.333E+02 0.218E+02 -.557E+01 0.396E+02 -.244E+02 0.164E+01 -.633E+01 0.266E+01 0.391E+01 -.803E-04 0.386E-04 0.865E-04 0.345E+01 0.514E+02 -.248E+03 -.382E+01 -.570E+02 0.255E+03 0.355E+00 0.555E+01 -.639E+01 -.103E-03 0.289E-03 -.366E-03 -.333E+02 0.218E+02 -.557E+01 0.396E+02 -.244E+02 0.164E+01 -.633E+01 0.266E+01 0.391E+01 -.803E-04 0.386E-04 0.865E-04 ----------------------------------------------------------------------------------------------- 0.435E+01 0.300E+02 0.152E+03 0.675E-12 0.355E-14 -.660E-11 -.436E+01 -.300E+02 -.152E+03 0.334E-02 0.458E-02 0.131E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16372 -0.14879 15.14307 0.007330 -0.024273 -0.018469 3.44151 4.80150 15.14307 0.007330 -0.024273 -0.018469 6.90592 9.14188 21.21964 -0.002967 -0.031293 0.000446 3.30069 4.19159 21.21964 -0.002967 -0.031293 0.000446 3.22195 8.19659 19.01103 -0.049914 -0.011495 -0.019344 3.88627 1.50151 12.64780 0.088405 -0.024880 -0.002243 6.82719 3.24630 19.01103 -0.049914 -0.011495 -0.019344 0.28103 6.45181 12.64780 0.088405 -0.024880 -0.002243 0.85371 2.44514 18.79453 0.007960 0.030743 0.011638 6.39451 7.38077 12.31031 -0.063844 0.032262 -0.000918 4.45894 7.39544 18.79453 0.007960 0.030743 0.011638 2.78927 2.43047 12.31031 -0.063844 0.032262 -0.000918 3.28996 8.72483 20.49044 0.022449 0.006948 -0.017363 3.98616 0.33877 11.80037 -0.010369 -0.014931 0.013632 6.89520 3.77454 20.49044 0.022449 0.006948 -0.017363 0.38092 5.28906 11.80037 -0.010369 -0.014931 0.013632 3.11799 9.36057 18.15944 0.033706 -0.006441 0.002809 3.63522 0.99275 14.11924 -0.030445 -0.007967 -0.001729 6.72323 4.41027 18.15944 0.033706 -0.006441 0.002809 0.02999 5.94304 14.11924 -0.030445 -0.007967 -0.001729 2.04870 7.29625 18.92330 -0.005619 -0.019566 -0.001865 5.18372 2.27622 12.72707 0.031448 0.008749 0.008038 5.65393 2.34596 18.92330 -0.005619 -0.019566 -0.001865 1.57848 7.22651 12.72707 0.031448 0.008749 0.008038 1.16426 0.62524 16.57586 -0.035357 0.052415 0.006905 5.47841 8.76192 14.21363 -0.004108 0.018181 -0.029006 4.76950 5.57554 16.57586 -0.035357 0.052415 0.006905 1.87317 3.81162 14.21363 -0.004108 0.018181 -0.029006 1.89605 5.10169 16.65238 0.017801 -0.039946 0.004240 4.93919 4.62250 13.86433 -0.028451 0.030662 0.035334 5.50129 0.15139 16.65238 0.017801 -0.039946 0.004240 1.33396 9.57279 13.86433 -0.028451 0.030662 0.035334 0.56864 7.73412 15.88299 0.024116 0.003983 0.024582 6.73700 1.87684 14.68256 0.002984 0.012461 -0.019917 4.17388 2.78382 15.88299 0.024116 0.003983 0.024582 3.13176 6.82714 14.68256 0.002984 0.012461 -0.019917 1.23655 0.57871 20.66161 0.012856 0.034767 -0.087620 1.20359 7.86688 21.98937 -0.023826 0.024049 0.020779 4.84179 5.52901 20.66161 0.012856 0.034767 -0.087620 4.80883 2.91659 21.98937 -0.023826 0.024049 0.020779 1.72598 5.50852 20.73325 0.041617 -0.019212 0.038566 1.80052 2.92081 21.97388 0.028487 0.024337 0.019180 5.33122 0.55823 20.73325 0.041617 -0.019212 0.038566 5.40575 7.87111 21.97388 0.028487 0.024337 0.019180 3.35133 5.15161 23.13700 -0.025779 0.040061 -0.013463 3.27536 3.39579 19.38239 -0.026904 -0.005346 -0.012057 6.95657 0.20132 23.13700 -0.025779 0.040061 -0.013463 6.88060 8.34608 19.38239 -0.026904 -0.005346 -0.012057 0.93390 1.35709 17.17665 0.017757 -0.034862 -0.027399 5.81453 8.22631 13.37982 0.011682 -0.007595 0.015938 4.53914 6.30739 17.17665 0.017757 -0.034862 -0.027399 2.20930 3.27602 13.37982 0.011682 -0.007595 0.015938 1.87189 0.11875 17.01878 0.035908 -0.019715 0.007430 4.80038 9.41308 13.89815 0.011083 -0.005536 0.012446 5.47713 5.06905 17.01878 0.035908 -0.019715 0.007430 1.19515 4.46279 13.89815 0.011083 -0.005536 0.012446 1.18521 4.55071 16.27284 -0.010627 -0.008456 -0.014330 5.79584 5.13792 13.92000 -0.006608 -0.018284 -0.009009 4.79045 9.50100 16.27284 -0.010627 -0.008456 -0.014330 2.19061 0.18762 13.92000 -0.006608 -0.018284 -0.009009 1.53139 6.01357 16.58287 -0.021322 0.052892 0.001983 5.04774 3.85024 13.23664 0.015153 -0.003751 -0.004388 5.13662 1.06327 16.58287 -0.021322 0.052892 0.001983 1.44251 8.80053 13.23664 0.015153 -0.003751 -0.004388 1.48250 7.85700 15.53207 -0.017033 -0.005412 0.003742 6.13989 1.98871 13.83181 -0.007324 -0.006576 0.009312 5.08774 2.90670 15.53207 -0.017033 -0.005412 0.003742 2.53466 6.93901 13.83181 -0.007324 -0.006576 0.009312 0.21706 7.03731 15.19184 0.011414 -0.000462 -0.016375 0.35953 2.35633 14.47371 0.008971 -0.005019 0.009257 3.82230 2.08701 15.19184 0.011414 -0.000462 -0.016375 3.96476 7.30662 14.47371 0.008971 -0.005019 0.009257 1.07799 1.16947 19.85914 0.019866 -0.026786 0.071938 1.17509 6.94060 21.62762 -0.019407 -0.017629 -0.010641 4.68322 6.11977 19.85914 0.019866 -0.026786 0.071938 4.78032 1.99031 21.62762 -0.019407 -0.017629 -0.010641 2.05676 0.04768 20.46145 -0.033361 0.023298 0.024518 2.04706 8.19643 21.57076 0.014903 -0.006745 -0.020382 5.66199 4.99798 20.46145 -0.033361 0.023298 0.024518 5.65229 3.24613 21.57076 0.014903 -0.006745 -0.020382 0.91804 4.96244 20.52279 -0.047095 -0.023629 0.000715 0.95606 3.21823 21.54042 -0.027054 0.000295 -0.001554 4.52327 0.01214 20.52279 -0.047095 -0.023629 0.000715 4.56129 8.16853 21.54042 -0.027054 0.000295 -0.001554 1.89331 6.09390 19.91692 -0.003358 0.044543 -0.033462 1.81084 1.96897 21.70040 0.005133 -0.019232 -0.010063 5.49854 1.14361 19.91692 -0.003358 0.044543 -0.033462 5.41607 6.91927 21.70040 0.005133 -0.019232 -0.010063 2.71767 5.86985 23.31520 0.020092 -0.021308 -0.020920 2.45618 3.18953 18.87367 0.013766 0.007511 0.022009 6.32290 0.91956 23.31520 0.020092 -0.021308 -0.020920 6.06142 8.13982 18.87367 0.013766 0.007511 0.022009 -0.31737 -0.42070 23.88129 -0.017839 -0.012980 0.021353 0.45677 8.00848 18.89019 0.013724 0.001170 0.005729 3.28787 4.52959 23.88129 -0.017839 -0.012980 0.021353 4.06201 3.05819 18.89019 0.013724 0.001170 0.005729 ----------------------------------------------------------------------------------- total drift: -0.006827 0.002567 -0.004307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8052942473 eV energy without entropy= -504.8052942473 energy(sigma->0) = -504.80529425 d Force = 0.1043945E-03[-0.259E-04, 0.235E-03] d Energy = 0.1052602E-03-0.866E-06 d Force = 0.1192287E+02[ 0.119E+02, 0.119E+02] d Ewald = 0.1192287E+02 0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2299009E-02 (-0.1708703E+00) number of electron 320.0000014 magnetization augmentation part 24.2872664 magnetization free energy = -0.499470701310E+03 energy without entropy= -0.499470701310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3393239E-02 (-0.3784251E-02) number of electron 320.0000014 magnetization augmentation part 24.2883326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 0.9947 free energy = -0.499474094549E+03 energy without entropy= -0.499474094549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2022875E-03 (-0.9485201E-04) number of electron 320.0000014 magnetization augmentation part 24.2881963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 1.0276 1.6642 free energy = -0.499473892262E+03 energy without entropy= -0.499473892262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1320405E-04 (-0.5620124E-04) number of electron 320.0000014 magnetization augmentation part 24.2878788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.1100 1.0738 1.0738 free energy = -0.499473879058E+03 energy without entropy= -0.499473879058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5221409E-06 (-0.1281122E-04) number of electron 320.0000014 magnetization augmentation part 24.2879715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.3870 1.0918 1.0918 0.8098 free energy = -0.499473879580E+03 energy without entropy= -0.499473879580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2844965E-05 (-0.1671565E-05) number of electron 320.0000014 magnetization augmentation part 24.2879715 magnetization free energy = -0.499473882425E+03 energy without entropy= -0.499473882425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6436 2 -41.6436 3 -44.6475 4 -44.6475 5-100.1000 6 -96.0554 7-100.1000 8 -96.0554 9 -79.8658 10 -75.7179 11 -79.8658 12 -75.7179 13 -80.1985 14 -75.3273 15 -80.1985 16 -75.3273 17 -79.4410 18 -76.1896 19 -79.4410 20 -76.1896 21 -79.7805 22 -75.9633 23 -79.7805 24 -75.9633 25 -78.5521 26 -77.1150 27 -78.5521 28 -77.1150 29 -78.5102 30 -76.6368 31 -78.5102 32 -76.6368 33 -77.5629 34 -77.3194 35 -77.5629 36 -77.3194 37 -80.7800 38 -80.7416 39 -80.7800 40 -80.7416 41 -80.7494 42 -80.5779 43 -80.7494 44 -80.5779 45 -81.6533 46 -79.9087 47 -81.6533 48 -79.9087 49 -42.4988 50 -39.3734 51 -42.4988 52 -39.3734 53 -42.3171 54 -40.5692 55 -42.3171 56 -40.5692 57 -42.3477 58 -39.8554 59 -42.3477 60 -39.8554 61 -42.0392 62 -39.7677 63 -42.0392 64 -39.7677 65 -41.3876 66 -39.6817 67 -41.3876 68 -39.6817 69 -40.0337 70 -41.0473 71 -40.0337 72 -41.0473 73 -43.7596 74 -44.1766 75 -43.7596 76 -44.1766 77 -44.1378 78 -44.1511 79 -44.1378 80 -44.1511 81 -44.0999 82 -44.0765 83 -44.0999 84 -44.0765 85 -43.5200 86 -44.0664 87 -43.5200 88 -44.0664 89 -45.4821 90 -43.3074 91 -45.4821 92 -43.3074 93 -45.4824 94 -43.2478 95 -45.4824 96 -43.2478 E-fermi : -1.7140 XC(G=0): -4.2221 alpha+bet : -3.1374 Fermi energy: -1.7140477357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5549 2.00000 2 -28.5367 2.00000 3 -26.3533 2.00000 4 -26.3433 2.00000 5 -25.7430 2.00000 6 -25.6491 2.00000 7 -25.5452 2.00000 8 -25.4616 2.00000 9 -25.4407 2.00000 10 -25.2125 2.00000 11 -25.0914 2.00000 12 -25.0421 2.00000 13 -24.6404 2.00000 14 -24.6322 2.00000 15 -24.4676 2.00000 16 -24.4457 2.00000 17 -24.4105 2.00000 18 -24.3920 2.00000 19 -24.3526 2.00000 20 -24.3363 2.00000 21 -24.1621 2.00000 22 -24.0635 2.00000 23 -23.3378 2.00000 24 -23.3108 2.00000 25 -23.2211 2.00000 26 -23.2162 2.00000 27 -22.1932 2.00000 28 -22.1923 2.00000 29 -21.8447 2.00000 30 -21.8392 2.00000 31 -21.6480 2.00000 32 -21.5666 2.00000 33 -21.3042 2.00000 34 -21.1931 2.00000 35 -20.4018 2.00000 36 -20.3374 2.00000 37 -20.3109 2.00000 38 -20.2815 2.00000 39 -20.1301 2.00000 40 -20.0554 2.00000 41 -14.8499 2.00000 42 -14.4626 2.00000 43 -14.2049 2.00000 44 -14.1806 2.00000 45 -13.8783 2.00000 46 -13.7554 2.00000 47 -13.4896 2.00000 48 -13.1606 2.00000 49 -12.9690 2.00000 50 -12.8412 2.00000 51 -12.8382 2.00000 52 -12.8370 2.00000 53 -12.6219 2.00000 54 -12.5915 2.00000 55 -12.0631 2.00000 56 -11.8710 2.00000 57 -11.8086 2.00000 58 -11.6622 2.00000 59 -11.6112 2.00000 60 -11.3385 2.00000 61 -11.3170 2.00000 62 -11.2420 2.00000 63 -11.0724 2.00000 64 -10.9354 2.00000 65 -10.8347 2.00000 66 -10.7380 2.00000 67 -10.7194 2.00000 68 -10.7133 2.00000 69 -10.5976 2.00000 70 -10.5023 2.00000 71 -10.4034 2.00000 72 -10.2754 2.00000 73 -10.2027 2.00000 74 -10.0671 2.00000 75 -10.0458 2.00000 76 -10.0443 2.00000 77 -9.9932 2.00000 78 -9.7829 2.00000 79 -9.7616 2.00000 80 -9.7467 2.00000 81 -9.7286 2.00000 82 -9.6385 2.00000 83 -9.6062 2.00000 84 -9.4878 2.00000 85 -9.1785 2.00000 86 -8.8951 2.00000 87 -8.7463 2.00000 88 -8.6877 2.00000 89 -8.5342 2.00000 90 -8.4909 2.00000 91 -8.4888 2.00000 92 -8.3774 2.00000 93 -8.3701 2.00000 94 -8.3240 2.00000 95 -8.2363 2.00000 96 -8.2037 2.00000 97 -8.1172 2.00000 98 -8.1118 2.00000 99 -8.0004 2.00000 100 -7.9852 2.00000 101 -7.9238 2.00000 102 -7.9236 2.00000 103 -7.9161 2.00000 104 -7.8601 2.00000 105 -7.8473 2.00000 106 -7.8412 2.00000 107 -7.7763 2.00000 108 -7.7600 2.00000 109 -7.7395 2.00000 110 -7.5458 2.00000 111 -7.5397 2.00000 112 -7.5091 2.00000 113 -7.4766 2.00000 114 -7.3299 2.00000 115 -7.1673 2.00000 116 -6.9650 2.00000 117 -6.8047 2.00000 118 -6.7995 2.00000 119 -6.7962 2.00000 120 -6.7433 2.00000 121 -6.7159 2.00000 122 -6.6846 2.00000 123 -6.5124 2.00000 124 -6.5114 2.00000 125 -6.3529 2.00000 126 -6.3405 2.00000 127 -6.2558 2.00000 128 -6.2530 2.00000 129 -6.2014 2.00000 130 -6.0724 2.00000 131 -6.0595 2.00000 132 -6.0006 2.00000 133 -5.4032 2.00000 134 -5.3611 2.00000 135 -5.3602 2.00000 136 -5.2467 2.00000 137 -5.0820 2.00000 138 -5.0171 2.00000 139 -4.8857 2.00000 140 -4.7760 2.00000 141 -4.5365 2.00000 142 -4.5070 2.00000 143 -4.4549 2.00000 144 -4.3012 2.00000 145 -4.2843 2.00000 146 -4.1840 2.00000 147 -3.9498 2.00000 148 -3.9270 2.00000 149 -3.8267 2.00000 150 -3.8170 2.00000 151 -3.7189 2.00000 152 -3.7034 2.00000 153 -3.5519 2.00000 154 -3.4322 2.00000 155 -2.4850 2.00000 156 -2.4283 2.00000 157 -2.2731 2.00000 158 -2.1693 2.00000 159 -1.9681 2.00000 160 -1.9435 2.00000 161 -1.4865 0.00000 162 -0.2564 0.00000 163 0.0066 0.00000 164 0.3966 0.00000 165 1.0211 0.00000 166 1.2479 0.00000 167 1.5721 0.00000 168 1.8354 0.00000 169 1.9527 0.00000 170 1.9816 0.00000 171 2.0022 0.00000 172 2.2802 0.00000 173 2.4607 0.00000 174 2.4816 0.00000 175 2.6703 0.00000 176 2.7438 0.00000 177 2.8709 0.00000 178 2.9339 0.00000 179 2.9615 0.00000 180 3.0057 0.00000 181 3.0325 0.00000 182 3.1771 0.00000 183 3.2302 0.00000 184 3.2966 0.00000 185 3.4399 0.00000 186 3.4447 0.00000 187 3.5202 0.00000 188 3.7297 0.00000 189 3.7316 0.00000 190 3.7901 0.00000 191 3.8200 0.00000 192 3.9327 0.00000 193 4.1018 0.00000 194 4.1262 0.00000 195 4.1472 0.00000 196 4.1956 0.00000 197 4.2507 0.00000 198 4.4736 0.00000 199 4.5008 0.00000 200 4.5659 0.00000 201 4.7354 0.00000 202 5.0003 0.00000 203 5.0179 0.00000 204 5.0535 0.00000 205 5.1549 0.00000 206 5.2224 0.00000 207 5.2479 0.00000 208 5.2894 0.00000 209 5.3283 0.00000 210 5.3513 0.00000 211 5.4524 0.00000 212 5.4952 0.00000 213 5.5340 0.00000 214 5.5708 0.00000 215 5.6448 0.00000 216 5.6623 0.00000 217 5.7498 0.00000 218 5.7949 0.00000 219 5.7972 0.00000 220 5.8367 0.00000 221 5.8686 0.00000 222 5.9496 0.00000 223 5.9902 0.00000 224 6.0529 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5483 2.00000 2 -28.5391 2.00000 3 -26.3503 2.00000 4 -26.3454 2.00000 5 -25.7247 2.00000 6 -25.6797 2.00000 7 -25.5209 2.00000 8 -25.4807 2.00000 9 -25.3949 2.00000 10 -25.2814 2.00000 11 -25.0838 2.00000 12 -25.0598 2.00000 13 -24.6907 2.00000 14 -24.6793 2.00000 15 -24.4665 2.00000 16 -24.4611 2.00000 17 -24.4513 2.00000 18 -24.4499 2.00000 19 -24.2332 2.00000 20 -24.2033 2.00000 21 -24.1414 2.00000 22 -24.0671 2.00000 23 -23.3333 2.00000 24 -23.3199 2.00000 25 -23.2187 2.00000 26 -23.2164 2.00000 27 -22.1898 2.00000 28 -22.1890 2.00000 29 -21.8758 2.00000 30 -21.8754 2.00000 31 -21.6013 2.00000 32 -21.5607 2.00000 33 -21.2683 2.00000 34 -21.2155 2.00000 35 -20.3830 2.00000 36 -20.3454 2.00000 37 -20.3150 2.00000 38 -20.3055 2.00000 39 -20.1060 2.00000 40 -20.0688 2.00000 41 -14.8221 2.00000 42 -14.6482 2.00000 43 -14.1992 2.00000 44 -14.1864 2.00000 45 -13.8832 2.00000 46 -13.8073 2.00000 47 -13.3501 2.00000 48 -13.2733 2.00000 49 -13.0971 2.00000 50 -13.0560 2.00000 51 -12.8001 2.00000 52 -12.7741 2.00000 53 -12.5822 2.00000 54 -12.5243 2.00000 55 -11.9853 2.00000 56 -11.9463 2.00000 57 -11.6213 2.00000 58 -11.5404 2.00000 59 -11.5191 2.00000 60 -11.2949 2.00000 61 -11.2723 2.00000 62 -11.2664 2.00000 63 -11.0156 2.00000 64 -10.9340 2.00000 65 -10.8370 2.00000 66 -10.7936 2.00000 67 -10.7711 2.00000 68 -10.6581 2.00000 69 -10.5741 2.00000 70 -10.4986 2.00000 71 -10.3053 2.00000 72 -10.2441 2.00000 73 -10.1349 2.00000 74 -10.1013 2.00000 75 -10.0645 2.00000 76 -10.0117 2.00000 77 -9.9887 2.00000 78 -9.9828 2.00000 79 -9.7466 2.00000 80 -9.7431 2.00000 81 -9.7146 2.00000 82 -9.6079 2.00000 83 -9.5531 2.00000 84 -9.4556 2.00000 85 -9.1357 2.00000 86 -8.8988 2.00000 87 -8.8268 2.00000 88 -8.7170 2.00000 89 -8.5914 2.00000 90 -8.5574 2.00000 91 -8.3989 2.00000 92 -8.3711 2.00000 93 -8.3352 2.00000 94 -8.3012 2.00000 95 -8.2343 2.00000 96 -8.1659 2.00000 97 -8.1254 2.00000 98 -8.1234 2.00000 99 -8.0758 2.00000 100 -8.0490 2.00000 101 -8.0305 2.00000 102 -7.9921 2.00000 103 -7.9564 2.00000 104 -7.8499 2.00000 105 -7.8329 2.00000 106 -7.7794 2.00000 107 -7.7689 2.00000 108 -7.7212 2.00000 109 -7.6735 2.00000 110 -7.5613 2.00000 111 -7.5227 2.00000 112 -7.5226 2.00000 113 -7.4829 2.00000 114 -7.4774 2.00000 115 -7.0975 2.00000 116 -7.0479 2.00000 117 -6.8358 2.00000 118 -6.8320 2.00000 119 -6.7536 2.00000 120 -6.7277 2.00000 121 -6.7152 2.00000 122 -6.6737 2.00000 123 -6.4394 2.00000 124 -6.4231 2.00000 125 -6.3617 2.00000 126 -6.3471 2.00000 127 -6.3011 2.00000 128 -6.2266 2.00000 129 -6.2011 2.00000 130 -6.1744 2.00000 131 -6.1116 2.00000 132 -6.0873 2.00000 133 -5.4328 2.00000 134 -5.4041 2.00000 135 -5.3327 2.00000 136 -5.2567 2.00000 137 -5.0512 2.00000 138 -5.0142 2.00000 139 -4.8627 2.00000 140 -4.8157 2.00000 141 -4.5301 2.00000 142 -4.5231 2.00000 143 -4.3901 2.00000 144 -4.3307 2.00000 145 -4.2936 2.00000 146 -4.2570 2.00000 147 -3.9630 2.00000 148 -3.9571 2.00000 149 -3.8077 2.00000 150 -3.7874 2.00000 151 -3.7226 2.00000 152 -3.7220 2.00000 153 -3.5123 2.00000 154 -3.4521 2.00000 155 -2.4575 2.00000 156 -2.4307 2.00000 157 -2.2440 2.00000 158 -2.1928 2.00000 159 -1.9687 2.00000 160 -1.9569 2.00000 161 -1.1364 0.00000 162 -0.4248 0.00000 163 0.3512 0.00000 164 0.5201 0.00000 165 0.7288 0.00000 166 1.2145 0.00000 167 1.4655 0.00000 168 1.6748 0.00000 169 1.8343 0.00000 170 1.8668 0.00000 171 2.1754 0.00000 172 2.3487 0.00000 173 2.4676 0.00000 174 2.4764 0.00000 175 2.5819 0.00000 176 2.7099 0.00000 177 2.8117 0.00000 178 2.8837 0.00000 179 3.0727 0.00000 180 3.0805 0.00000 181 3.1175 0.00000 182 3.1614 0.00000 183 3.2948 0.00000 184 3.3718 0.00000 185 3.3956 0.00000 186 3.4766 0.00000 187 3.5233 0.00000 188 3.6160 0.00000 189 3.7836 0.00000 190 3.8324 0.00000 191 3.9109 0.00000 192 4.0117 0.00000 193 4.2091 0.00000 194 4.2554 0.00000 195 4.3371 0.00000 196 4.3615 0.00000 197 4.3953 0.00000 198 4.5189 0.00000 199 4.6101 0.00000 200 4.6306 0.00000 201 4.7814 0.00000 202 4.8114 0.00000 203 4.8764 0.00000 204 5.0013 0.00000 205 5.0342 0.00000 206 5.1006 0.00000 207 5.1528 0.00000 208 5.2276 0.00000 209 5.2857 0.00000 210 5.3883 0.00000 211 5.4221 0.00000 212 5.4504 0.00000 213 5.5522 0.00000 214 5.5795 0.00000 215 5.6522 0.00000 216 5.6890 0.00000 217 5.7383 0.00000 218 5.7724 0.00000 219 5.8070 0.00000 220 5.8301 0.00000 221 5.9063 0.00000 222 5.9362 0.00000 223 6.0293 0.00000 224 6.0371 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5459 2.00000 2 -28.5459 2.00000 3 -26.3482 2.00000 4 -26.3482 2.00000 5 -25.6914 2.00000 6 -25.6914 2.00000 7 -25.5598 2.00000 8 -25.5598 2.00000 9 -25.2452 2.00000 10 -25.2452 2.00000 11 -25.1019 2.00000 12 -25.1019 2.00000 13 -24.6345 2.00000 14 -24.6345 2.00000 15 -24.4567 2.00000 16 -24.4567 2.00000 17 -24.4007 2.00000 18 -24.4007 2.00000 19 -24.3448 2.00000 20 -24.3448 2.00000 21 -24.1089 2.00000 22 -24.1089 2.00000 23 -23.3249 2.00000 24 -23.3249 2.00000 25 -23.2186 2.00000 26 -23.2186 2.00000 27 -22.1928 2.00000 28 -22.1928 2.00000 29 -21.8431 2.00000 30 -21.8431 2.00000 31 -21.6057 2.00000 32 -21.6057 2.00000 33 -21.2528 2.00000 34 -21.2528 2.00000 35 -20.3657 2.00000 36 -20.3657 2.00000 37 -20.2952 2.00000 38 -20.2952 2.00000 39 -20.0938 2.00000 40 -20.0938 2.00000 41 -14.7071 2.00000 42 -14.7071 2.00000 43 -14.1923 2.00000 44 -14.1923 2.00000 45 -13.6461 2.00000 46 -13.6461 2.00000 47 -13.4623 2.00000 48 -13.4623 2.00000 49 -12.9228 2.00000 50 -12.9228 2.00000 51 -12.8130 2.00000 52 -12.8130 2.00000 53 -12.6507 2.00000 54 -12.6507 2.00000 55 -11.9244 2.00000 56 -11.9244 2.00000 57 -11.6759 2.00000 58 -11.6759 2.00000 59 -11.5042 2.00000 60 -11.5042 2.00000 61 -11.3028 2.00000 62 -11.3028 2.00000 63 -10.9710 2.00000 64 -10.9710 2.00000 65 -10.8116 2.00000 66 -10.8116 2.00000 67 -10.7626 2.00000 68 -10.7626 2.00000 69 -10.5724 2.00000 70 -10.5724 2.00000 71 -10.3222 2.00000 72 -10.3222 2.00000 73 -10.1146 2.00000 74 -10.1146 2.00000 75 -10.0327 2.00000 76 -10.0327 2.00000 77 -9.8589 2.00000 78 -9.8589 2.00000 79 -9.7523 2.00000 80 -9.7523 2.00000 81 -9.6867 2.00000 82 -9.6867 2.00000 83 -9.5765 2.00000 84 -9.5765 2.00000 85 -9.0013 2.00000 86 -9.0013 2.00000 87 -8.7152 2.00000 88 -8.7152 2.00000 89 -8.5205 2.00000 90 -8.5205 2.00000 91 -8.4651 2.00000 92 -8.4651 2.00000 93 -8.3332 2.00000 94 -8.3332 2.00000 95 -8.1841 2.00000 96 -8.1841 2.00000 97 -8.1273 2.00000 98 -8.1273 2.00000 99 -8.0391 2.00000 100 -8.0391 2.00000 101 -7.9788 2.00000 102 -7.9788 2.00000 103 -7.8677 2.00000 104 -7.8677 2.00000 105 -7.7812 2.00000 106 -7.7812 2.00000 107 -7.7475 2.00000 108 -7.7475 2.00000 109 -7.5899 2.00000 110 -7.5899 2.00000 111 -7.5030 2.00000 112 -7.5030 2.00000 113 -7.4809 2.00000 114 -7.4809 2.00000 115 -7.1140 2.00000 116 -7.1140 2.00000 117 -6.8870 2.00000 118 -6.8870 2.00000 119 -6.7180 2.00000 120 -6.7180 2.00000 121 -6.7029 2.00000 122 -6.7029 2.00000 123 -6.4588 2.00000 124 -6.4588 2.00000 125 -6.3298 2.00000 126 -6.3298 2.00000 127 -6.2310 2.00000 128 -6.2310 2.00000 129 -6.1726 2.00000 130 -6.1726 2.00000 131 -6.0358 2.00000 132 -6.0358 2.00000 133 -5.3616 2.00000 134 -5.3616 2.00000 135 -5.2995 2.00000 136 -5.2995 2.00000 137 -5.0590 2.00000 138 -5.0590 2.00000 139 -4.8232 2.00000 140 -4.8232 2.00000 141 -4.5108 2.00000 142 -4.5108 2.00000 143 -4.3521 2.00000 144 -4.3521 2.00000 145 -4.2848 2.00000 146 -4.2848 2.00000 147 -3.9520 2.00000 148 -3.9520 2.00000 149 -3.7902 2.00000 150 -3.7902 2.00000 151 -3.7421 2.00000 152 -3.7421 2.00000 153 -3.4858 2.00000 154 -3.4858 2.00000 155 -2.4488 2.00000 156 -2.4488 2.00000 157 -2.2211 2.00000 158 -2.2211 2.00000 159 -1.9608 2.00000 160 -1.9608 2.00000 161 -1.0564 0.00000 162 -1.0564 0.00000 163 0.4110 0.00000 164 0.4110 0.00000 165 1.2361 0.00000 166 1.2361 0.00000 167 1.5823 0.00000 168 1.5823 0.00000 169 1.9455 0.00000 170 1.9455 0.00000 171 2.1828 0.00000 172 2.1828 0.00000 173 2.4974 0.00000 174 2.4974 0.00000 175 2.6432 0.00000 176 2.6432 0.00000 177 2.8855 0.00000 178 2.8855 0.00000 179 2.9919 0.00000 180 2.9919 0.00000 181 3.1027 0.00000 182 3.1027 0.00000 183 3.2213 0.00000 184 3.2213 0.00000 185 3.4582 0.00000 186 3.4582 0.00000 187 3.5875 0.00000 188 3.5875 0.00000 189 3.6883 0.00000 190 3.6883 0.00000 191 3.9125 0.00000 192 3.9125 0.00000 193 4.2724 0.00000 194 4.2724 0.00000 195 4.3740 0.00000 196 4.3740 0.00000 197 4.4941 0.00000 198 4.4941 0.00000 199 4.6095 0.00000 200 4.6095 0.00000 201 4.8004 0.00000 202 4.8004 0.00000 203 4.9249 0.00000 204 4.9249 0.00000 205 5.0034 0.00000 206 5.0034 0.00000 207 5.2041 0.00000 208 5.2041 0.00000 209 5.2457 0.00000 210 5.2457 0.00000 211 5.4474 0.00000 212 5.4474 0.00000 213 5.5123 0.00000 214 5.5123 0.00000 215 5.6065 0.00000 216 5.6065 0.00000 217 5.7325 0.00000 218 5.7325 0.00000 219 5.8565 0.00000 220 5.8565 0.00000 221 5.9263 0.00000 222 5.9263 0.00000 223 5.9926 0.00000 224 5.9926 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5438 2.00000 2 -28.5436 2.00000 3 -26.3489 2.00000 4 -26.3465 2.00000 5 -25.6836 2.00000 6 -25.6754 2.00000 7 -25.5822 2.00000 8 -25.5755 2.00000 9 -25.2425 2.00000 10 -25.2187 2.00000 11 -25.1301 2.00000 12 -25.1129 2.00000 13 -24.6964 2.00000 14 -24.6921 2.00000 15 -24.4626 2.00000 16 -24.4567 2.00000 17 -24.4550 2.00000 18 -24.4488 2.00000 19 -24.2214 2.00000 20 -24.2183 2.00000 21 -24.1000 2.00000 22 -24.0975 2.00000 23 -23.3330 2.00000 24 -23.3195 2.00000 25 -23.2187 2.00000 26 -23.2174 2.00000 27 -22.1909 2.00000 28 -22.1881 2.00000 29 -21.8837 2.00000 30 -21.8726 2.00000 31 -21.5921 2.00000 32 -21.5577 2.00000 33 -21.2731 2.00000 34 -21.2175 2.00000 35 -20.3843 2.00000 36 -20.3473 2.00000 37 -20.3095 2.00000 38 -20.3077 2.00000 39 -20.1135 2.00000 40 -20.0613 2.00000 41 -14.7727 2.00000 42 -14.7333 2.00000 43 -14.2001 2.00000 44 -14.1844 2.00000 45 -13.7663 2.00000 46 -13.7384 2.00000 47 -13.4245 2.00000 48 -13.3840 2.00000 49 -13.1005 2.00000 50 -13.0627 2.00000 51 -12.8221 2.00000 52 -12.7759 2.00000 53 -12.5579 2.00000 54 -12.5565 2.00000 55 -11.8735 2.00000 56 -11.7954 2.00000 57 -11.7048 2.00000 58 -11.6795 2.00000 59 -11.4715 2.00000 60 -11.3364 2.00000 61 -11.3220 2.00000 62 -11.1710 2.00000 63 -11.0085 2.00000 64 -10.9345 2.00000 65 -10.8399 2.00000 66 -10.8309 2.00000 67 -10.7832 2.00000 68 -10.6777 2.00000 69 -10.6091 2.00000 70 -10.4424 2.00000 71 -10.2736 2.00000 72 -10.2315 2.00000 73 -10.1082 2.00000 74 -10.1052 2.00000 75 -10.0599 2.00000 76 -10.0012 2.00000 77 -9.9945 2.00000 78 -9.9713 2.00000 79 -9.7181 2.00000 80 -9.7100 2.00000 81 -9.7030 2.00000 82 -9.6674 2.00000 83 -9.5416 2.00000 84 -9.5320 2.00000 85 -9.0842 2.00000 86 -9.0357 2.00000 87 -8.7616 2.00000 88 -8.7582 2.00000 89 -8.6323 2.00000 90 -8.5631 2.00000 91 -8.3972 2.00000 92 -8.3718 2.00000 93 -8.3073 2.00000 94 -8.3051 2.00000 95 -8.2019 2.00000 96 -8.1972 2.00000 97 -8.1295 2.00000 98 -8.1245 2.00000 99 -8.0977 2.00000 100 -8.0706 2.00000 101 -8.0087 2.00000 102 -7.9927 2.00000 103 -7.8983 2.00000 104 -7.8730 2.00000 105 -7.7902 2.00000 106 -7.7765 2.00000 107 -7.6892 2.00000 108 -7.6762 2.00000 109 -7.6126 2.00000 110 -7.5824 2.00000 111 -7.5736 2.00000 112 -7.4947 2.00000 113 -7.4810 2.00000 114 -7.4405 2.00000 115 -7.1957 2.00000 116 -7.0542 2.00000 117 -6.9984 2.00000 118 -6.7788 2.00000 119 -6.7553 2.00000 120 -6.7334 2.00000 121 -6.7061 2.00000 122 -6.6466 2.00000 123 -6.4844 2.00000 124 -6.3981 2.00000 125 -6.3763 2.00000 126 -6.2983 2.00000 127 -6.2884 2.00000 128 -6.2410 2.00000 129 -6.2013 2.00000 130 -6.1897 2.00000 131 -6.0960 2.00000 132 -6.0938 2.00000 133 -5.4627 2.00000 134 -5.3737 2.00000 135 -5.3192 2.00000 136 -5.2353 2.00000 137 -5.0478 2.00000 138 -5.0057 2.00000 139 -4.8718 2.00000 140 -4.8461 2.00000 141 -4.5566 2.00000 142 -4.4547 2.00000 143 -4.4201 2.00000 144 -4.3500 2.00000 145 -4.2766 2.00000 146 -4.2560 2.00000 147 -3.9601 2.00000 148 -3.9505 2.00000 149 -3.8389 2.00000 150 -3.7665 2.00000 151 -3.7367 2.00000 152 -3.7289 2.00000 153 -3.4954 2.00000 154 -3.4520 2.00000 155 -2.4688 2.00000 156 -2.4283 2.00000 157 -2.2535 2.00000 158 -2.1781 2.00000 159 -1.9710 2.00000 160 -1.9502 2.00000 161 -0.8491 0.00000 162 -0.7373 0.00000 163 0.2569 0.00000 164 0.3180 0.00000 165 0.9809 0.00000 166 1.0614 0.00000 167 1.5216 0.00000 168 1.7049 0.00000 169 2.0569 0.00000 170 2.0960 0.00000 171 2.2400 0.00000 172 2.2851 0.00000 173 2.4366 0.00000 174 2.5663 0.00000 175 2.6701 0.00000 176 2.6803 0.00000 177 2.8009 0.00000 178 2.9176 0.00000 179 3.0179 0.00000 180 3.1102 0.00000 181 3.1344 0.00000 182 3.1574 0.00000 183 3.2572 0.00000 184 3.2614 0.00000 185 3.3346 0.00000 186 3.4538 0.00000 187 3.5501 0.00000 188 3.5858 0.00000 189 3.6848 0.00000 190 3.7050 0.00000 191 3.9244 0.00000 192 3.9394 0.00000 193 4.1607 0.00000 194 4.1630 0.00000 195 4.3111 0.00000 196 4.3954 0.00000 197 4.5107 0.00000 198 4.5230 0.00000 199 4.6761 0.00000 200 4.6794 0.00000 201 4.7964 0.00000 202 4.8461 0.00000 203 4.8673 0.00000 204 4.9673 0.00000 205 4.9762 0.00000 206 5.0068 0.00000 207 5.0631 0.00000 208 5.1860 0.00000 209 5.2233 0.00000 210 5.3535 0.00000 211 5.3990 0.00000 212 5.4696 0.00000 213 5.6041 0.00000 214 5.6041 0.00000 215 5.6468 0.00000 216 5.6469 0.00000 217 5.6979 0.00000 218 5.7123 0.00000 219 5.7545 0.00000 220 5.8358 0.00000 221 5.8750 0.00000 222 5.9029 0.00000 223 5.9434 0.00000 224 5.9935 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.001 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.016 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.016 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289004 Edisp (eV): -5.33314 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79230.70067 79666.94117-86178.70879 -393.18036 378.61689 328.74841 Hartree 84020.91681 84357.64373-78410.05538 -205.80892 183.48382 191.24878 E(xc) -1470.79414 -1470.08737 -1473.68570 -0.94998 1.03806 0.89641 Local ************************160225.72021 563.82045 -523.00196 -492.41622 n-local -843.20516 -835.03500 -857.17018 -2.67369 0.70356 1.03800 augment 207.63546 208.40563 219.79460 2.26169 -2.55170 -1.68182 Kinetic 6076.71372 6073.68977 6263.96069 37.20983 -38.15057 -28.61756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77169 -6.57755 -5.91359 0.10070 -0.08567 -0.00717 ------------------------------------------------------------------------------------- Total 3.58800 0.65858 -3.31949 0.77973 0.05243 -0.79118 in kB 3.09717 0.56849 -2.86539 0.67307 0.04526 -0.68295 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.352E+01 0.548E+00 0.147E+03 -.280E+01 -.177E+00 -.148E+03 -.720E+00 -.408E+00 0.140E+01 0.150E-03 -.191E-03 -.850E-03 0.352E+01 0.548E+00 0.147E+03 -.280E+01 -.177E+00 -.148E+03 -.720E+00 -.408E+00 0.140E+01 0.150E-03 -.191E-03 -.850E-03 -.847E+00 0.107E+01 -.281E+03 0.636E+00 -.170E+01 0.280E+03 0.215E+00 0.601E+00 0.109E+01 -.409E-03 0.103E-03 -.677E-03 -.847E+00 0.107E+01 -.281E+03 0.636E+00 -.170E+01 0.280E+03 0.215E+00 0.601E+00 0.109E+01 -.409E-03 0.103E-03 -.677E-03 -.825E+01 -.552E+01 -.292E+03 0.699E+01 0.706E+01 0.286E+03 0.125E+01 -.156E+01 0.589E+01 0.204E-02 0.332E-03 -.113E-02 0.473E+01 0.343E+01 0.994E+03 -.589E+01 -.630E+01 -.100E+04 0.118E+01 0.286E+01 0.601E+01 -.366E-02 0.384E-03 -.276E-02 -.825E+01 -.552E+01 -.292E+03 0.699E+01 0.706E+01 0.286E+03 0.125E+01 -.156E+01 0.589E+01 0.204E-02 0.332E-03 -.113E-02 0.473E+01 0.343E+01 0.994E+03 -.589E+01 -.630E+01 -.100E+04 0.118E+01 0.286E+01 0.601E+01 -.366E-02 0.384E-03 -.276E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.175E+03 -.356E+02 0.223E+02 0.967E+01 -.101E-02 0.679E-03 -.150E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.254E+02 0.194E+02 -.106E-02 0.135E-02 -.282E-02 -.187E+03 0.112E+03 -.184E+03 0.223E+03 -.134E+03 0.175E+03 -.356E+02 0.223E+02 0.967E+01 -.101E-02 0.679E-03 -.150E-03 0.212E+03 -.143E+03 0.114E+04 -.245E+03 0.168E+03 -.116E+04 0.334E+02 -.254E+02 0.194E+02 -.106E-02 0.135E-02 -.282E-02 -.110E+02 -.855E+02 -.869E+03 0.124E+02 0.959E+02 0.899E+03 -.139E+01 -.104E+02 -.306E+02 -.191E-03 0.128E-04 -.187E-02 -.176E+02 0.235E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.353E+01 0.422E+02 0.328E+02 0.425E-02 -.343E-02 -.225E-03 -.110E+02 -.855E+02 -.869E+03 0.124E+02 0.959E+02 0.899E+03 -.139E+01 -.104E+02 -.306E+02 -.191E-03 0.128E-04 -.187E-02 -.176E+02 0.235E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.353E+01 0.422E+02 0.328E+02 0.425E-02 -.343E-02 -.225E-03 0.114E+01 -.207E+03 0.259E+02 -.205E+01 0.248E+03 -.559E+02 0.923E+00 -.415E+02 0.300E+02 0.149E-02 0.224E-03 0.487E-03 0.616E+02 0.995E+02 0.478E+03 -.666E+02 -.113E+03 -.449E+03 0.499E+01 0.133E+02 -.296E+02 0.146E-02 -.105E-02 -.974E-03 0.114E+01 -.207E+03 0.259E+02 -.205E+01 0.248E+03 -.559E+02 0.923E+00 -.415E+02 0.300E+02 0.149E-02 0.224E-03 0.487E-03 0.616E+02 0.995E+02 0.478E+03 -.666E+02 -.113E+03 -.449E+03 0.499E+01 0.133E+02 -.296E+02 0.146E-02 -.105E-02 -.974E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.888E+01 -.756E-03 0.978E-03 -.316E-02 -.232E+03 -.106E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.340E+02 -.202E+02 0.723E+01 0.317E-02 -.550E-04 -.281E-03 0.177E+03 0.142E+03 -.226E+03 -.211E+03 -.168E+03 0.217E+03 0.346E+02 0.262E+02 0.888E+01 -.756E-03 0.978E-03 -.316E-02 -.232E+03 -.106E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.340E+02 -.202E+02 0.723E+01 0.317E-02 -.550E-04 -.281E-03 -.106E+02 -.167E+02 0.201E+03 -.204E+01 0.108E+02 -.237E+03 0.127E+02 0.595E+01 0.360E+02 0.168E-02 0.166E-02 -.212E-02 0.192E+02 0.296E+02 0.600E+03 -.103E+02 -.411E+02 -.573E+03 -.887E+01 0.114E+02 -.269E+02 0.222E-02 -.118E-02 -.162E-02 -.106E+02 -.167E+02 0.201E+03 -.204E+01 0.108E+02 -.237E+03 0.127E+02 0.595E+01 0.360E+02 0.168E-02 0.166E-02 -.212E-02 0.192E+02 0.296E+02 0.600E+03 -.103E+02 -.411E+02 -.573E+03 -.887E+01 0.114E+02 -.269E+02 0.222E-02 -.118E-02 -.162E-02 -.333E+02 0.399E+02 0.936E+02 0.687E+02 -.513E+02 -.733E+02 -.353E+02 0.114E+02 -.204E+02 0.225E-02 -.668E-02 -.129E-02 0.469E+02 -.550E+02 0.745E+03 -.706E+02 0.631E+02 -.735E+03 0.237E+02 -.813E+01 -.103E+02 0.252E-02 0.282E-02 -.279E-02 -.333E+02 0.399E+02 0.936E+02 0.687E+02 -.513E+02 -.733E+02 -.353E+02 0.114E+02 -.204E+02 0.225E-02 -.668E-02 -.129E-02 0.469E+02 -.550E+02 0.745E+03 -.706E+02 0.631E+02 -.735E+03 0.237E+02 -.813E+01 -.103E+02 0.252E-02 0.282E-02 -.279E-02 0.533E+02 -.285E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.105E+02 -.299E+02 0.419E-02 0.313E-02 -.156E-02 -.569E+02 -.105E+02 0.514E+03 0.427E+02 -.272E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.173E-02 -.681E-04 -.329E-03 0.533E+02 -.285E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.105E+02 -.299E+02 0.419E-02 0.313E-02 -.156E-02 -.569E+02 -.105E+02 0.514E+03 0.427E+02 -.272E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.173E-02 -.681E-04 -.329E-03 0.171E+01 -.735E+01 -.764E+03 -.191E+02 0.929E+01 0.792E+03 0.174E+02 -.189E+01 -.282E+02 -.128E-02 0.999E-03 -.193E-02 0.360E+02 0.554E+01 -.109E+04 -.572E+02 0.101E+02 0.112E+04 0.212E+02 -.156E+02 -.284E+02 -.348E-02 -.271E-02 -.232E-02 0.171E+01 -.735E+01 -.764E+03 -.191E+02 0.929E+01 0.792E+03 0.174E+02 -.189E+01 -.282E+02 -.128E-02 0.999E-03 -.193E-02 0.360E+02 0.554E+01 -.109E+04 -.572E+02 0.101E+02 0.112E+04 0.212E+02 -.156E+02 -.284E+02 -.348E-02 -.271E-02 -.232E-02 0.196E+01 0.116E+00 -.779E+03 0.149E+02 0.273E+01 0.806E+03 -.168E+02 -.285E+01 -.268E+02 -.264E-02 -.396E-03 -.338E-02 -.345E+02 0.967E+01 -.108E+04 0.562E+02 0.802E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.318E-02 0.181E-02 -.248E-02 0.196E+01 0.116E+00 -.779E+03 0.149E+02 0.273E+01 0.806E+03 -.168E+02 -.285E+01 -.268E+02 -.264E-02 -.396E-03 -.338E-02 -.345E+02 0.967E+01 -.108E+04 0.562E+02 0.802E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.318E-02 0.181E-02 -.248E-02 -.360E+02 -.236E+02 -.111E+04 0.651E+02 0.229E+02 0.107E+04 -.291E+02 0.728E+00 0.304E+02 -.813E-02 0.534E-02 -.382E-02 0.491E+01 -.751E+01 -.396E+03 -.360E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.404E-02 0.575E-03 -.227E-02 -.360E+02 -.236E+02 -.111E+04 0.651E+02 0.229E+02 0.107E+04 -.291E+02 0.728E+00 0.304E+02 -.813E-02 0.534E-02 -.382E-02 0.491E+01 -.751E+01 -.396E+03 -.360E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.404E-02 0.575E-03 -.227E-02 0.125E+02 -.531E+02 -.235E+02 -.145E+02 0.595E+02 0.285E+02 0.209E+01 -.634E+01 -.499E+01 0.629E-04 -.380E-04 -.362E-03 0.198E+01 0.122E+02 0.173E+03 -.238E+00 -.151E+02 -.178E+03 -.174E+01 0.284E+01 0.442E+01 0.195E-03 -.323E-03 -.752E-03 0.125E+02 -.531E+02 -.235E+02 -.145E+02 0.595E+02 0.285E+02 0.209E+01 -.634E+01 -.499E+01 0.629E-04 -.380E-04 -.362E-03 0.198E+01 0.122E+02 0.173E+03 -.238E+00 -.151E+02 -.178E+03 -.174E+01 0.284E+01 0.442E+01 0.195E-03 -.323E-03 -.752E-03 -.480E+02 0.299E+02 -.731E+01 0.540E+02 -.342E+02 0.109E+02 -.600E+01 0.437E+01 -.357E+01 -.120E-03 0.658E-04 -.426E-03 0.412E+02 -.240E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.537E+01 -.509E+01 0.242E+01 -.719E-04 -.161E-04 -.429E-03 -.480E+02 0.299E+02 -.731E+01 0.540E+02 -.342E+02 0.109E+02 -.600E+01 0.437E+01 -.357E+01 -.120E-03 0.658E-04 -.426E-03 0.412E+02 -.240E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.537E+01 -.509E+01 0.242E+01 -.719E-04 -.161E-04 -.429E-03 0.567E+02 0.491E+02 0.610E+02 -.627E+02 -.540E+02 -.642E+02 0.597E+01 0.483E+01 0.325E+01 -.692E-04 -.405E-03 -.436E-03 -.352E+02 -.234E+02 0.113E+03 0.414E+02 0.272E+02 -.112E+03 -.614E+01 -.380E+01 -.456E+00 -.336E-03 -.182E-03 -.446E-03 0.567E+02 0.491E+02 0.610E+02 -.627E+02 -.540E+02 -.642E+02 0.597E+01 0.483E+01 0.325E+01 -.692E-04 -.405E-03 -.436E-03 -.352E+02 -.234E+02 0.113E+03 0.414E+02 0.272E+02 -.112E+03 -.614E+01 -.380E+01 -.456E+00 -.336E-03 -.182E-03 -.446E-03 0.259E+02 -.602E+02 0.215E+02 -.287E+02 0.677E+02 -.219E+02 0.284E+01 -.749E+01 0.473E+00 -.177E-03 0.455E-03 -.334E-03 -.979E+01 0.237E+02 0.191E+03 0.105E+02 -.292E+02 -.195E+03 -.694E+00 0.559E+01 0.466E+01 0.269E-04 0.484E-03 -.205E-03 0.259E+02 -.602E+02 0.215E+02 -.287E+02 0.677E+02 -.219E+02 0.284E+01 -.749E+01 0.473E+00 -.177E-03 0.455E-03 -.334E-03 -.979E+01 0.237E+02 0.191E+03 0.105E+02 -.292E+02 -.195E+03 -.694E+00 0.559E+01 0.466E+01 0.269E-04 0.484E-03 -.205E-03 -.692E+02 -.166E+02 0.713E+02 0.766E+02 0.176E+02 -.741E+02 -.740E+01 -.102E+01 0.281E+01 -.270E-03 0.182E-03 -.252E-03 -.322E+00 -.280E+01 0.160E+03 -.288E+01 0.333E+01 -.165E+03 0.321E+01 -.538E+00 0.458E+01 0.386E-04 0.274E-04 -.350E-03 -.692E+02 -.166E+02 0.713E+02 0.766E+02 0.176E+02 -.741E+02 -.740E+01 -.102E+01 0.281E+01 -.270E-03 0.182E-03 -.252E-03 -.322E+00 -.280E+01 0.160E+03 -.288E+01 0.333E+01 -.165E+03 0.321E+01 -.538E+00 0.458E+01 0.386E-04 0.274E-04 -.350E-03 0.294E+02 0.274E+02 0.815E+02 -.315E+02 -.313E+02 -.852E+02 0.214E+01 0.391E+01 0.376E+01 0.272E-04 0.184E-03 -.409E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.163E+01 0.279E-03 0.153E-03 -.395E-03 0.294E+02 0.274E+02 0.815E+02 -.315E+02 -.313E+02 -.852E+02 0.214E+01 0.391E+01 0.376E+01 0.272E-04 0.184E-03 -.409E-03 -.603E+02 -.341E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.163E+01 0.279E-03 0.153E-03 -.395E-03 0.290E+01 -.206E+02 -.413E+02 -.405E+01 0.248E+02 0.357E+02 0.118E+01 -.421E+01 0.565E+01 -.686E-04 0.249E-03 -.454E-03 0.162E+02 0.615E+02 -.146E+03 -.165E+02 -.686E+02 0.143E+03 0.286E+00 0.710E+01 0.268E+01 -.813E-05 -.330E-03 -.369E-03 0.290E+01 -.206E+02 -.413E+02 -.405E+01 0.248E+02 0.357E+02 0.118E+01 -.421E+01 0.565E+01 -.686E-04 0.249E-03 -.454E-03 0.162E+02 0.615E+02 -.146E+03 -.165E+02 -.686E+02 0.143E+03 0.286E+00 0.710E+01 0.268E+01 -.813E-05 -.330E-03 -.369E-03 -.488E+02 0.137E+02 -.105E+03 0.549E+02 -.177E+02 0.104E+03 -.618E+01 0.399E+01 0.141E+01 0.278E-03 -.657E-04 -.419E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.357E-03 -.537E-04 -.485E-03 -.488E+02 0.137E+02 -.105E+03 0.549E+02 -.177E+02 0.104E+03 -.618E+01 0.399E+01 0.141E+01 0.278E-03 -.657E-04 -.419E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.357E-03 -.537E-04 -.485E-03 0.478E+02 0.157E+02 -.106E+03 -.539E+02 -.198E+02 0.104E+03 0.604E+01 0.406E+01 0.148E+01 0.323E-03 0.173E-03 -.194E-03 0.511E+02 -.174E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.646E+01 -.233E+01 0.322E+01 0.192E-03 -.562E-05 -.188E-03 0.478E+02 0.157E+02 -.106E+03 -.539E+02 -.198E+02 0.104E+03 0.604E+01 0.406E+01 0.148E+01 0.323E-03 0.173E-03 -.194E-03 0.511E+02 -.174E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.646E+01 -.233E+01 0.322E+01 0.192E-03 -.562E-05 -.188E-03 -.324E+01 -.140E+02 -.457E+02 0.437E+01 0.179E+02 0.403E+02 -.115E+01 -.381E+01 0.536E+01 -.149E-03 -.421E-03 0.138E-03 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.736E+02 0.152E+03 -.114E+00 0.750E+01 0.203E+01 -.163E-03 0.243E-03 -.291E-03 -.324E+01 -.140E+02 -.457E+02 0.437E+01 0.179E+02 0.403E+02 -.115E+01 -.381E+01 0.536E+01 -.149E-03 -.421E-03 0.138E-03 -.135E+02 0.662E+02 -.154E+03 0.136E+02 -.736E+02 0.152E+03 -.114E+00 0.750E+01 0.203E+01 -.163E-03 0.243E-03 -.291E-03 0.519E+02 -.629E+02 -.203E+03 -.572E+02 0.693E+02 0.205E+03 0.534E+01 -.637E+01 -.132E+01 0.601E-04 -.291E-03 -.399E-03 0.389E+02 0.112E+02 -.313E+01 -.456E+02 -.129E+02 -.969E+00 0.665E+01 0.160E+01 0.408E+01 -.673E-04 0.471E-04 -.147E-03 0.519E+02 -.629E+02 -.203E+03 -.572E+02 0.693E+02 0.205E+03 0.534E+01 -.637E+01 -.132E+01 0.601E-04 -.291E-03 -.399E-03 0.389E+02 0.112E+02 -.313E+01 -.456E+02 -.129E+02 -.969E+00 0.665E+01 0.160E+01 0.408E+01 -.673E-04 0.471E-04 -.147E-03 0.405E+01 0.512E+02 -.248E+03 -.449E+01 -.567E+02 0.255E+03 0.416E+00 0.552E+01 -.640E+01 -.183E-03 0.951E-04 -.211E-03 -.333E+02 0.217E+02 -.556E+01 0.396E+02 -.244E+02 0.163E+01 -.632E+01 0.265E+01 0.391E+01 -.123E-03 0.123E-04 -.353E-03 0.405E+01 0.512E+02 -.248E+03 -.449E+01 -.567E+02 0.255E+03 0.416E+00 0.552E+01 -.640E+01 -.183E-03 0.951E-04 -.211E-03 -.333E+02 0.217E+02 -.556E+01 0.396E+02 -.244E+02 0.163E+01 -.632E+01 0.265E+01 0.391E+01 -.123E-03 0.123E-04 -.353E-03 ----------------------------------------------------------------------------------------------- 0.477E+01 0.292E+02 0.153E+03 -.412E-12 0.707E-12 0.904E-12 -.477E+01 -.292E+02 -.153E+03 -.531E-02 0.977E-02 -.970E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16172 -0.15002 15.14346 0.007032 -0.023523 -0.016640 3.44351 4.80027 15.14346 0.007032 -0.023523 -0.016640 6.90388 9.14183 21.21960 -0.002173 -0.030154 -0.001780 3.29865 4.19154 21.21960 -0.002173 -0.030154 -0.001780 3.22024 8.19672 19.01047 -0.000529 -0.020872 0.016586 3.89015 1.50069 12.64912 0.019702 -0.000446 -0.020784 6.82547 3.24643 19.01047 -0.000529 -0.020872 0.016586 0.28492 6.45098 12.64912 0.019702 -0.000446 -0.020784 0.85239 2.44534 18.79526 -0.001008 0.026317 0.006588 6.39657 7.37994 12.31020 -0.008448 -0.004403 0.018914 4.45762 7.39564 18.79526 -0.001008 0.026317 0.006588 2.79134 2.42965 12.31020 -0.008448 -0.004403 0.018914 3.28848 8.72468 20.49042 0.009196 0.001817 -0.017749 3.98985 0.33720 11.80207 -0.004422 0.004523 0.025515 6.89372 3.77439 20.49042 0.009196 0.001817 -0.017749 0.38462 5.28749 11.80207 -0.004422 0.004523 0.025515 3.11892 9.36137 18.16047 0.018981 0.017578 -0.024397 3.63728 0.99258 14.12056 -0.020341 0.000184 -0.005705 6.72415 4.41107 18.16047 0.018981 0.017578 -0.024397 0.03204 5.94288 14.12056 -0.020341 0.000184 -0.005705 2.04721 7.29705 18.92162 -0.020938 -0.024973 -0.005465 5.18699 2.27624 12.72867 0.024544 0.003278 0.001702 5.65244 2.34675 18.92162 -0.020938 -0.024973 -0.005465 1.58176 7.22654 12.72867 0.024544 0.003278 0.001702 1.16581 0.62622 16.57590 0.002814 0.002145 0.002559 5.48015 8.76120 14.21395 0.021147 -0.011647 -0.040350 4.77104 5.57651 16.57590 0.002814 0.002145 0.002559 1.87492 3.81090 14.21395 0.021147 -0.011647 -0.040350 1.89789 5.09861 16.65314 0.002963 0.011691 0.004278 4.94048 4.62401 13.86366 -0.029079 0.006297 0.016258 5.50312 0.14831 16.65314 0.002963 0.011691 0.004278 1.33525 9.57430 13.86366 -0.029079 0.006297 0.016258 0.57071 7.73524 15.88345 0.007832 -0.015005 0.012886 6.73795 1.87620 14.68450 0.013053 0.017055 -0.017039 4.17595 2.78495 15.88345 0.007832 -0.015005 0.012886 3.13272 6.82650 14.68450 0.013053 0.017055 -0.017039 1.23564 0.57880 20.66189 -0.001346 0.029098 -0.065964 1.20117 7.86619 21.98939 -0.013708 0.015870 0.009441 4.84087 5.52909 20.66189 -0.001346 0.029098 -0.065964 4.80640 2.91590 21.98939 -0.013708 0.015870 0.009441 1.72408 5.50867 20.73135 0.035807 -0.018042 0.035261 1.79902 2.92126 21.97332 0.026231 -0.008545 0.013103 5.32932 0.55837 20.73135 0.035807 -0.018042 0.035261 5.40425 7.87155 21.97332 0.026231 -0.008545 0.013103 3.34683 5.15295 23.13624 -0.005405 0.005014 -0.003338 3.27382 3.39613 19.38190 -0.001364 -0.003831 -0.005329 6.95207 0.20265 23.13624 -0.005405 0.005014 -0.003338 6.87906 8.34642 19.38190 -0.001364 -0.003831 -0.005329 0.93409 1.35715 17.17598 0.008665 -0.005451 -0.003674 5.81757 8.22418 13.37989 0.003959 0.002720 0.029169 4.53933 6.30745 17.17598 0.008665 -0.005451 -0.003674 2.21234 3.27389 13.37989 0.003959 0.002720 0.029169 1.87330 0.11944 17.02066 0.007605 0.001026 -0.011133 4.80297 9.41177 13.89744 -0.002082 0.004953 0.004546 5.47854 5.06973 17.02066 0.007605 0.001026 -0.011133 1.19774 4.46147 13.89744 -0.002082 0.004953 0.004546 1.18719 4.54909 16.27138 -0.014622 -0.011677 -0.017148 5.79734 5.13833 13.91965 -0.000772 -0.008701 -0.004166 4.79243 9.49938 16.27138 -0.014622 -0.011677 -0.017148 2.19211 0.18803 13.91965 -0.000772 -0.008701 -0.004166 1.53367 6.01184 16.58436 -0.004034 0.007544 0.005155 5.05044 3.85134 13.23609 0.006602 0.009753 0.009478 5.13890 1.06155 16.58436 -0.004034 0.007544 0.005155 1.44520 8.80163 13.23609 0.006602 0.009753 0.009478 1.48496 7.85623 15.53353 -0.007208 -0.003129 0.000773 6.14138 1.98836 13.83354 -0.006775 -0.006299 0.008422 5.09020 2.90594 15.53353 -0.007208 -0.003129 0.000773 2.53615 6.93865 13.83354 -0.006775 -0.006299 0.008422 0.21912 7.03714 15.19229 0.016959 0.012176 -0.004420 0.36075 2.35571 14.47580 0.003162 -0.008732 0.010828 3.82436 2.08685 15.19229 0.016959 0.012176 -0.004420 3.96598 7.30600 14.47580 0.003162 -0.008732 0.010828 1.07717 1.16918 19.85990 0.015104 -0.012818 0.054432 1.17260 6.94015 21.62607 -0.019258 -0.007145 -0.005654 4.68240 6.11948 19.85990 0.015104 -0.012818 0.054432 4.77784 1.98985 21.62607 -0.019258 -0.007145 -0.005654 2.05503 0.04731 20.46170 -0.017049 0.014040 0.022481 2.04485 8.19601 21.57085 0.008627 -0.008315 -0.016914 5.66026 4.99760 20.46170 -0.017049 0.014040 0.022481 5.65009 3.24571 21.57085 0.008627 -0.008315 -0.016914 0.91562 4.96272 20.52136 -0.040207 -0.021954 0.002279 0.95439 3.21820 21.53969 -0.026941 0.001189 -0.002751 4.52086 0.01242 20.52136 -0.040207 -0.021954 0.002279 4.55963 8.16849 21.53969 -0.026941 0.001189 -0.002751 1.89116 6.09406 19.91502 -0.003455 0.039512 -0.029714 1.80933 1.96845 21.70030 0.005131 0.012224 -0.002753 5.49639 1.14376 19.91502 -0.003455 0.039512 -0.029714 5.41457 6.91874 21.70030 0.005131 0.012224 -0.002753 2.71713 5.87504 23.30952 -0.000920 0.001852 -0.014301 2.45508 3.18999 18.87327 -0.002919 0.004616 0.012665 6.32236 0.92475 23.30952 -0.000920 0.001852 -0.014301 6.06031 8.14029 18.87327 -0.002919 0.004616 0.012665 -0.32888 -0.41712 23.88229 -0.015745 -0.000632 0.004043 0.45548 8.00941 18.88933 0.005631 0.003824 0.009807 3.27635 4.53317 23.88229 -0.015745 -0.000632 0.004043 4.06071 3.05912 18.88933 0.005631 0.003824 0.009807 ----------------------------------------------------------------------------------- total drift: 0.001359 -0.001801 -0.001282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8070263497 eV energy without entropy= -504.8070263497 energy(sigma->0) = -504.80702635 d Force = 0.1726502E-02[ 0.114E-02, 0.231E-02] d Energy = 0.1732102E-02-0.560E-05 d Force =-0.2160919E+02[-0.216E+02,-0.216E+02] d Ewald =-0.2160919E+02 0.192E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001732 1 .order -0.001727 -0.002314 -0.001139 (g-gl).g = 0.767E-02 g.g = 0.836E-02 gl.gl = 0.920E-02 g(Force) = 0.836E-02 g(Stress)= 0.000E+00 ortho = 0.205E-03 gamma = 0.83402 trial = 0.27129 opt step = 0.53445 (harmonic = 0.53445) maximal distance =0.01022559 next E = -504.807573 (d E = -0.00228) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3263287E-02 (-0.1607984E+00) number of electron 320.0000011 magnetization augmentation part 24.2852359 magnetization free energy = -0.499470616293E+03 energy without entropy= -0.499470616293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3219741E-02 (-0.3572812E-02) number of electron 320.0000011 magnetization augmentation part 24.2862268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 free energy = -0.499473836035E+03 energy without entropy= -0.499473836035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1795872E-03 (-0.8790467E-04) number of electron 320.0000011 magnetization augmentation part 24.2861042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 1.0240 1.6792 free energy = -0.499473656447E+03 energy without entropy= -0.499473656447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6012931E-05 (-0.5318367E-04) number of electron 320.0000011 magnetization augmentation part 24.2858019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.0919 1.0761 1.0761 free energy = -0.499473650434E+03 energy without entropy= -0.499473650434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2509605E-05 (-0.1242277E-04) number of electron 320.0000011 magnetization augmentation part 24.2858802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.3817 1.0937 1.0937 0.8123 free energy = -0.499473652944E+03 energy without entropy= -0.499473652944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4203022E-05 (-0.1643445E-05) number of electron 320.0000011 magnetization augmentation part 24.2858802 magnetization free energy = -0.499473657147E+03 energy without entropy= -0.499473657147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6430 2 -41.6430 3 -44.6468 4 -44.6468 5-100.0980 6 -96.0629 7-100.0980 8 -96.0629 9 -79.8584 10 -75.7164 11 -79.8584 12 -75.7164 13 -80.1921 14 -75.3357 15 -80.1921 16 -75.3357 17 -79.4434 18 -76.1954 19 -79.4434 20 -76.1954 21 -79.7856 22 -75.9760 23 -79.7856 24 -75.9760 25 -78.5509 26 -77.1130 27 -78.5509 28 -77.1130 29 -78.5107 30 -76.6397 31 -78.5107 32 -76.6397 33 -77.5636 34 -77.3215 35 -77.5636 36 -77.3215 37 -80.7814 38 -80.7388 39 -80.7814 40 -80.7388 41 -80.7469 42 -80.5744 43 -80.7469 44 -80.5744 45 -81.6508 46 -79.9073 47 -81.6508 48 -79.9073 49 -42.5069 50 -39.3596 51 -42.5069 52 -39.3596 53 -42.3058 54 -40.5771 55 -42.3058 56 -40.5771 57 -42.3478 58 -39.8626 59 -42.3478 60 -39.8626 61 -42.0306 62 -39.7687 63 -42.0306 64 -39.7687 65 -41.3912 66 -39.6867 67 -41.3912 68 -39.6867 69 -40.0281 70 -41.0472 71 -40.0281 72 -41.0472 73 -43.7651 74 -44.1704 75 -43.7651 76 -44.1704 77 -44.1415 78 -44.1460 79 -44.1415 80 -44.1460 81 -44.0936 82 -44.0714 83 -44.0936 84 -44.0714 85 -43.5199 86 -44.0553 87 -43.5199 88 -44.0553 89 -45.4852 90 -43.3097 91 -45.4852 92 -43.3097 93 -45.4747 94 -43.2455 95 -45.4747 96 -43.2455 E-fermi : -1.7171 XC(G=0): -4.2223 alpha+bet : -3.1374 Fermi energy: -1.7170851260 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5562 2.00000 2 -28.5381 2.00000 3 -26.3511 2.00000 4 -26.3411 2.00000 5 -25.7402 2.00000 6 -25.6458 2.00000 7 -25.5462 2.00000 8 -25.4608 2.00000 9 -25.4356 2.00000 10 -25.2087 2.00000 11 -25.0888 2.00000 12 -25.0388 2.00000 13 -24.6411 2.00000 14 -24.6334 2.00000 15 -24.4664 2.00000 16 -24.4444 2.00000 17 -24.4091 2.00000 18 -24.3903 2.00000 19 -24.3575 2.00000 20 -24.3412 2.00000 21 -24.1562 2.00000 22 -24.0579 2.00000 23 -23.3359 2.00000 24 -23.3090 2.00000 25 -23.2182 2.00000 26 -23.2134 2.00000 27 -22.1929 2.00000 28 -22.1920 2.00000 29 -21.8463 2.00000 30 -21.8411 2.00000 31 -21.6449 2.00000 32 -21.5641 2.00000 33 -21.3081 2.00000 34 -21.1964 2.00000 35 -20.3990 2.00000 36 -20.3375 2.00000 37 -20.3156 2.00000 38 -20.2822 2.00000 39 -20.1347 2.00000 40 -20.0607 2.00000 41 -14.8463 2.00000 42 -14.4582 2.00000 43 -14.2027 2.00000 44 -14.1784 2.00000 45 -13.8766 2.00000 46 -13.7535 2.00000 47 -13.4895 2.00000 48 -13.1569 2.00000 49 -12.9652 2.00000 50 -12.8401 2.00000 51 -12.8366 2.00000 52 -12.8343 2.00000 53 -12.6187 2.00000 54 -12.5877 2.00000 55 -12.0602 2.00000 56 -11.8682 2.00000 57 -11.8073 2.00000 58 -11.6612 2.00000 59 -11.6106 2.00000 60 -11.3363 2.00000 61 -11.3148 2.00000 62 -11.2402 2.00000 63 -11.0722 2.00000 64 -10.9321 2.00000 65 -10.8375 2.00000 66 -10.7347 2.00000 67 -10.7246 2.00000 68 -10.7132 2.00000 69 -10.5963 2.00000 70 -10.4999 2.00000 71 -10.4017 2.00000 72 -10.2745 2.00000 73 -10.2018 2.00000 74 -10.0669 2.00000 75 -10.0453 2.00000 76 -10.0443 2.00000 77 -9.9945 2.00000 78 -9.7815 2.00000 79 -9.7599 2.00000 80 -9.7431 2.00000 81 -9.7274 2.00000 82 -9.6370 2.00000 83 -9.6056 2.00000 84 -9.4870 2.00000 85 -9.1800 2.00000 86 -8.8941 2.00000 87 -8.7487 2.00000 88 -8.6846 2.00000 89 -8.5324 2.00000 90 -8.4902 2.00000 91 -8.4864 2.00000 92 -8.3759 2.00000 93 -8.3686 2.00000 94 -8.3213 2.00000 95 -8.2362 2.00000 96 -8.2081 2.00000 97 -8.1160 2.00000 98 -8.1149 2.00000 99 -8.0004 2.00000 100 -7.9841 2.00000 101 -7.9230 2.00000 102 -7.9225 2.00000 103 -7.9146 2.00000 104 -7.8623 2.00000 105 -7.8491 2.00000 106 -7.8398 2.00000 107 -7.7758 2.00000 108 -7.7585 2.00000 109 -7.7381 2.00000 110 -7.5464 2.00000 111 -7.5367 2.00000 112 -7.5099 2.00000 113 -7.4743 2.00000 114 -7.3311 2.00000 115 -7.1713 2.00000 116 -6.9677 2.00000 117 -6.8064 2.00000 118 -6.8030 2.00000 119 -6.7989 2.00000 120 -6.7467 2.00000 121 -6.7152 2.00000 122 -6.6833 2.00000 123 -6.5151 2.00000 124 -6.5147 2.00000 125 -6.3518 2.00000 126 -6.3407 2.00000 127 -6.2540 2.00000 128 -6.2528 2.00000 129 -6.2018 2.00000 130 -6.0747 2.00000 131 -6.0599 2.00000 132 -6.0010 2.00000 133 -5.4043 2.00000 134 -5.3608 2.00000 135 -5.3608 2.00000 136 -5.2459 2.00000 137 -5.0844 2.00000 138 -5.0196 2.00000 139 -4.8875 2.00000 140 -4.7769 2.00000 141 -4.5373 2.00000 142 -4.5081 2.00000 143 -4.4567 2.00000 144 -4.3044 2.00000 145 -4.2877 2.00000 146 -4.1858 2.00000 147 -3.9536 2.00000 148 -3.9298 2.00000 149 -3.8274 2.00000 150 -3.8215 2.00000 151 -3.7241 2.00000 152 -3.7058 2.00000 153 -3.5545 2.00000 154 -3.4347 2.00000 155 -2.4902 2.00000 156 -2.4329 2.00000 157 -2.2789 2.00000 158 -2.1743 2.00000 159 -1.9744 2.00000 160 -1.9500 2.00000 161 -1.4820 0.00000 162 -0.2515 0.00000 163 0.0107 0.00000 164 0.4017 0.00000 165 1.0240 0.00000 166 1.2503 0.00000 167 1.5796 0.00000 168 1.8398 0.00000 169 1.9571 0.00000 170 1.9827 0.00000 171 2.0061 0.00000 172 2.2833 0.00000 173 2.4635 0.00000 174 2.4815 0.00000 175 2.6698 0.00000 176 2.7520 0.00000 177 2.8788 0.00000 178 2.9329 0.00000 179 2.9666 0.00000 180 3.0072 0.00000 181 3.0345 0.00000 182 3.1797 0.00000 183 3.2335 0.00000 184 3.3004 0.00000 185 3.4460 0.00000 186 3.4470 0.00000 187 3.5196 0.00000 188 3.7295 0.00000 189 3.7326 0.00000 190 3.7911 0.00000 191 3.8240 0.00000 192 3.9372 0.00000 193 4.1015 0.00000 194 4.1289 0.00000 195 4.1457 0.00000 196 4.1963 0.00000 197 4.2514 0.00000 198 4.4763 0.00000 199 4.4975 0.00000 200 4.5666 0.00000 201 4.7375 0.00000 202 5.0046 0.00000 203 5.0205 0.00000 204 5.0560 0.00000 205 5.1522 0.00000 206 5.2222 0.00000 207 5.2458 0.00000 208 5.2918 0.00000 209 5.3265 0.00000 210 5.3532 0.00000 211 5.4533 0.00000 212 5.4990 0.00000 213 5.5354 0.00000 214 5.5691 0.00000 215 5.6448 0.00000 216 5.6634 0.00000 217 5.7488 0.00000 218 5.7947 0.00000 219 5.7963 0.00000 220 5.8378 0.00000 221 5.8664 0.00000 222 5.9503 0.00000 223 5.9924 0.00000 224 6.0544 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5496 2.00000 2 -28.5405 2.00000 3 -26.3481 2.00000 4 -26.3432 2.00000 5 -25.7218 2.00000 6 -25.6767 2.00000 7 -25.5212 2.00000 8 -25.4802 2.00000 9 -25.3903 2.00000 10 -25.2774 2.00000 11 -25.0810 2.00000 12 -25.0566 2.00000 13 -24.6903 2.00000 14 -24.6793 2.00000 15 -24.4705 2.00000 16 -24.4599 2.00000 17 -24.4549 2.00000 18 -24.4490 2.00000 19 -24.2326 2.00000 20 -24.2035 2.00000 21 -24.1359 2.00000 22 -24.0626 2.00000 23 -23.3314 2.00000 24 -23.3180 2.00000 25 -23.2158 2.00000 26 -23.2136 2.00000 27 -22.1895 2.00000 28 -22.1887 2.00000 29 -21.8772 2.00000 30 -21.8767 2.00000 31 -21.5989 2.00000 32 -21.5584 2.00000 33 -21.2718 2.00000 34 -21.2188 2.00000 35 -20.3793 2.00000 36 -20.3422 2.00000 37 -20.3204 2.00000 38 -20.3100 2.00000 39 -20.1107 2.00000 40 -20.0738 2.00000 41 -14.8187 2.00000 42 -14.6447 2.00000 43 -14.1970 2.00000 44 -14.1842 2.00000 45 -13.8812 2.00000 46 -13.8053 2.00000 47 -13.3493 2.00000 48 -13.2707 2.00000 49 -13.0947 2.00000 50 -13.0548 2.00000 51 -12.7967 2.00000 52 -12.7707 2.00000 53 -12.5781 2.00000 54 -12.5205 2.00000 55 -11.9830 2.00000 56 -11.9443 2.00000 57 -11.6194 2.00000 58 -11.5389 2.00000 59 -11.5180 2.00000 60 -11.2928 2.00000 61 -11.2706 2.00000 62 -11.2661 2.00000 63 -11.0145 2.00000 64 -10.9306 2.00000 65 -10.8404 2.00000 66 -10.7997 2.00000 67 -10.7679 2.00000 68 -10.6567 2.00000 69 -10.5719 2.00000 70 -10.4963 2.00000 71 -10.3038 2.00000 72 -10.2426 2.00000 73 -10.1338 2.00000 74 -10.1007 2.00000 75 -10.0639 2.00000 76 -10.0119 2.00000 77 -9.9877 2.00000 78 -9.9838 2.00000 79 -9.7433 2.00000 80 -9.7411 2.00000 81 -9.7134 2.00000 82 -9.6068 2.00000 83 -9.5529 2.00000 84 -9.4552 2.00000 85 -9.1378 2.00000 86 -8.9001 2.00000 87 -8.8263 2.00000 88 -8.7140 2.00000 89 -8.5901 2.00000 90 -8.5561 2.00000 91 -8.3969 2.00000 92 -8.3695 2.00000 93 -8.3336 2.00000 94 -8.2995 2.00000 95 -8.2335 2.00000 96 -8.1701 2.00000 97 -8.1265 2.00000 98 -8.1247 2.00000 99 -8.0755 2.00000 100 -8.0474 2.00000 101 -8.0295 2.00000 102 -7.9909 2.00000 103 -7.9558 2.00000 104 -7.8495 2.00000 105 -7.8324 2.00000 106 -7.7784 2.00000 107 -7.7723 2.00000 108 -7.7193 2.00000 109 -7.6719 2.00000 110 -7.5639 2.00000 111 -7.5225 2.00000 112 -7.5210 2.00000 113 -7.4833 2.00000 114 -7.4764 2.00000 115 -7.1005 2.00000 116 -7.0506 2.00000 117 -6.8382 2.00000 118 -6.8346 2.00000 119 -6.7552 2.00000 120 -6.7271 2.00000 121 -6.7155 2.00000 122 -6.6762 2.00000 123 -6.4407 2.00000 124 -6.4261 2.00000 125 -6.3613 2.00000 126 -6.3463 2.00000 127 -6.3015 2.00000 128 -6.2264 2.00000 129 -6.2008 2.00000 130 -6.1759 2.00000 131 -6.1121 2.00000 132 -6.0883 2.00000 133 -5.4336 2.00000 134 -5.4046 2.00000 135 -5.3325 2.00000 136 -5.2563 2.00000 137 -5.0534 2.00000 138 -5.0166 2.00000 139 -4.8639 2.00000 140 -4.8165 2.00000 141 -4.5315 2.00000 142 -4.5243 2.00000 143 -4.3917 2.00000 144 -4.3343 2.00000 145 -4.2969 2.00000 146 -4.2586 2.00000 147 -3.9661 2.00000 148 -3.9607 2.00000 149 -3.8086 2.00000 150 -3.7903 2.00000 151 -3.7274 2.00000 152 -3.7266 2.00000 153 -3.5147 2.00000 154 -3.4545 2.00000 155 -2.4626 2.00000 156 -2.4355 2.00000 157 -2.2496 2.00000 158 -2.1979 2.00000 159 -1.9750 2.00000 160 -1.9634 2.00000 161 -1.1317 0.00000 162 -0.4203 0.00000 163 0.3548 0.00000 164 0.5267 0.00000 165 0.7315 0.00000 166 1.2207 0.00000 167 1.4665 0.00000 168 1.6811 0.00000 169 1.8399 0.00000 170 1.8724 0.00000 171 2.1781 0.00000 172 2.3514 0.00000 173 2.4706 0.00000 174 2.4792 0.00000 175 2.5836 0.00000 176 2.7137 0.00000 177 2.8160 0.00000 178 2.8850 0.00000 179 3.0731 0.00000 180 3.0842 0.00000 181 3.1202 0.00000 182 3.1677 0.00000 183 3.2976 0.00000 184 3.3748 0.00000 185 3.3990 0.00000 186 3.4763 0.00000 187 3.5262 0.00000 188 3.6153 0.00000 189 3.7836 0.00000 190 3.8355 0.00000 191 3.9135 0.00000 192 4.0122 0.00000 193 4.2131 0.00000 194 4.2533 0.00000 195 4.3400 0.00000 196 4.3617 0.00000 197 4.3933 0.00000 198 4.5184 0.00000 199 4.6072 0.00000 200 4.6317 0.00000 201 4.7813 0.00000 202 4.8124 0.00000 203 4.8773 0.00000 204 5.0028 0.00000 205 5.0359 0.00000 206 5.1018 0.00000 207 5.1538 0.00000 208 5.2293 0.00000 209 5.2839 0.00000 210 5.3877 0.00000 211 5.4208 0.00000 212 5.4483 0.00000 213 5.5519 0.00000 214 5.5815 0.00000 215 5.6517 0.00000 216 5.6898 0.00000 217 5.7397 0.00000 218 5.7726 0.00000 219 5.8062 0.00000 220 5.8310 0.00000 221 5.9032 0.00000 222 5.9359 0.00000 223 6.0283 0.00000 224 6.0388 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5472 2.00000 2 -28.5472 2.00000 3 -26.3460 2.00000 4 -26.3460 2.00000 5 -25.6884 2.00000 6 -25.6884 2.00000 7 -25.5587 2.00000 8 -25.5587 2.00000 9 -25.2424 2.00000 10 -25.2424 2.00000 11 -25.0984 2.00000 12 -25.0984 2.00000 13 -24.6355 2.00000 14 -24.6355 2.00000 15 -24.4555 2.00000 16 -24.4555 2.00000 17 -24.3989 2.00000 18 -24.3989 2.00000 19 -24.3500 2.00000 20 -24.3500 2.00000 21 -24.1032 2.00000 22 -24.1032 2.00000 23 -23.3231 2.00000 24 -23.3231 2.00000 25 -23.2157 2.00000 26 -23.2157 2.00000 27 -22.1925 2.00000 28 -22.1925 2.00000 29 -21.8448 2.00000 30 -21.8448 2.00000 31 -21.6028 2.00000 32 -21.6028 2.00000 33 -21.2564 2.00000 34 -21.2564 2.00000 35 -20.3638 2.00000 36 -20.3638 2.00000 37 -20.2982 2.00000 38 -20.2982 2.00000 39 -20.0989 2.00000 40 -20.0989 2.00000 41 -14.7035 2.00000 42 -14.7035 2.00000 43 -14.1901 2.00000 44 -14.1901 2.00000 45 -13.6440 2.00000 46 -13.6440 2.00000 47 -13.4611 2.00000 48 -13.4611 2.00000 49 -12.9192 2.00000 50 -12.9192 2.00000 51 -12.8116 2.00000 52 -12.8116 2.00000 53 -12.6468 2.00000 54 -12.6468 2.00000 55 -11.9220 2.00000 56 -11.9220 2.00000 57 -11.6746 2.00000 58 -11.6746 2.00000 59 -11.5028 2.00000 60 -11.5028 2.00000 61 -11.3006 2.00000 62 -11.3006 2.00000 63 -10.9700 2.00000 64 -10.9700 2.00000 65 -10.8121 2.00000 66 -10.8121 2.00000 67 -10.7635 2.00000 68 -10.7635 2.00000 69 -10.5703 2.00000 70 -10.5703 2.00000 71 -10.3210 2.00000 72 -10.3210 2.00000 73 -10.1141 2.00000 74 -10.1141 2.00000 75 -10.0338 2.00000 76 -10.0338 2.00000 77 -9.8571 2.00000 78 -9.8571 2.00000 79 -9.7509 2.00000 80 -9.7509 2.00000 81 -9.6840 2.00000 82 -9.6840 2.00000 83 -9.5765 2.00000 84 -9.5765 2.00000 85 -9.0030 2.00000 86 -9.0030 2.00000 87 -8.7138 2.00000 88 -8.7138 2.00000 89 -8.5189 2.00000 90 -8.5189 2.00000 91 -8.4628 2.00000 92 -8.4628 2.00000 93 -8.3311 2.00000 94 -8.3311 2.00000 95 -8.1847 2.00000 96 -8.1847 2.00000 97 -8.1296 2.00000 98 -8.1296 2.00000 99 -8.0376 2.00000 100 -8.0376 2.00000 101 -7.9798 2.00000 102 -7.9798 2.00000 103 -7.8666 2.00000 104 -7.8666 2.00000 105 -7.7799 2.00000 106 -7.7799 2.00000 107 -7.7461 2.00000 108 -7.7461 2.00000 109 -7.5930 2.00000 110 -7.5930 2.00000 111 -7.5006 2.00000 112 -7.5006 2.00000 113 -7.4817 2.00000 114 -7.4817 2.00000 115 -7.1174 2.00000 116 -7.1174 2.00000 117 -6.8886 2.00000 118 -6.8886 2.00000 119 -6.7188 2.00000 120 -6.7188 2.00000 121 -6.7052 2.00000 122 -6.7052 2.00000 123 -6.4607 2.00000 124 -6.4607 2.00000 125 -6.3282 2.00000 126 -6.3282 2.00000 127 -6.2314 2.00000 128 -6.2314 2.00000 129 -6.1743 2.00000 130 -6.1743 2.00000 131 -6.0358 2.00000 132 -6.0358 2.00000 133 -5.3623 2.00000 134 -5.3623 2.00000 135 -5.2991 2.00000 136 -5.2991 2.00000 137 -5.0614 2.00000 138 -5.0614 2.00000 139 -4.8245 2.00000 140 -4.8245 2.00000 141 -4.5116 2.00000 142 -4.5116 2.00000 143 -4.3542 2.00000 144 -4.3542 2.00000 145 -4.2878 2.00000 146 -4.2878 2.00000 147 -3.9555 2.00000 148 -3.9555 2.00000 149 -3.7919 2.00000 150 -3.7919 2.00000 151 -3.7469 2.00000 152 -3.7469 2.00000 153 -3.4883 2.00000 154 -3.4883 2.00000 155 -2.4537 2.00000 156 -2.4537 2.00000 157 -2.2264 2.00000 158 -2.2264 2.00000 159 -1.9673 2.00000 160 -1.9673 2.00000 161 -1.0515 0.00000 162 -1.0515 0.00000 163 0.4143 0.00000 164 0.4143 0.00000 165 1.2399 0.00000 166 1.2399 0.00000 167 1.5866 0.00000 168 1.5866 0.00000 169 1.9506 0.00000 170 1.9506 0.00000 171 2.1872 0.00000 172 2.1872 0.00000 173 2.5004 0.00000 174 2.5004 0.00000 175 2.6443 0.00000 176 2.6443 0.00000 177 2.8912 0.00000 178 2.8912 0.00000 179 2.9938 0.00000 180 2.9938 0.00000 181 3.1049 0.00000 182 3.1049 0.00000 183 3.2221 0.00000 184 3.2221 0.00000 185 3.4625 0.00000 186 3.4625 0.00000 187 3.5888 0.00000 188 3.5888 0.00000 189 3.6873 0.00000 190 3.6873 0.00000 191 3.9146 0.00000 192 3.9146 0.00000 193 4.2734 0.00000 194 4.2734 0.00000 195 4.3748 0.00000 196 4.3748 0.00000 197 4.4956 0.00000 198 4.4956 0.00000 199 4.6100 0.00000 200 4.6100 0.00000 201 4.8031 0.00000 202 4.8031 0.00000 203 4.9253 0.00000 204 4.9253 0.00000 205 5.0052 0.00000 206 5.0052 0.00000 207 5.2073 0.00000 208 5.2073 0.00000 209 5.2499 0.00000 210 5.2499 0.00000 211 5.4481 0.00000 212 5.4481 0.00000 213 5.5126 0.00000 214 5.5126 0.00000 215 5.6072 0.00000 216 5.6072 0.00000 217 5.7346 0.00000 218 5.7346 0.00000 219 5.8564 0.00000 220 5.8564 0.00000 221 5.9263 0.00000 222 5.9263 0.00000 223 5.9911 0.00000 224 5.9911 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5451 2.00000 2 -28.5449 2.00000 3 -26.3467 2.00000 4 -26.3444 2.00000 5 -25.6808 2.00000 6 -25.6718 2.00000 7 -25.5818 2.00000 8 -25.5741 2.00000 9 -25.2397 2.00000 10 -25.2160 2.00000 11 -25.1260 2.00000 12 -25.1101 2.00000 13 -24.6971 2.00000 14 -24.6908 2.00000 15 -24.4664 2.00000 16 -24.4559 2.00000 17 -24.4538 2.00000 18 -24.4526 2.00000 19 -24.2219 2.00000 20 -24.2167 2.00000 21 -24.0967 2.00000 22 -24.0917 2.00000 23 -23.3311 2.00000 24 -23.3177 2.00000 25 -23.2158 2.00000 26 -23.2146 2.00000 27 -22.1905 2.00000 28 -22.1878 2.00000 29 -21.8846 2.00000 30 -21.8744 2.00000 31 -21.5900 2.00000 32 -21.5550 2.00000 33 -21.2768 2.00000 34 -21.2208 2.00000 35 -20.3777 2.00000 36 -20.3508 2.00000 37 -20.3142 2.00000 38 -20.3096 2.00000 39 -20.1165 2.00000 40 -20.0676 2.00000 41 -14.7692 2.00000 42 -14.7300 2.00000 43 -14.1978 2.00000 44 -14.1822 2.00000 45 -13.7631 2.00000 46 -13.7371 2.00000 47 -13.4247 2.00000 48 -13.3813 2.00000 49 -13.0987 2.00000 50 -13.0605 2.00000 51 -12.8190 2.00000 52 -12.7719 2.00000 53 -12.5543 2.00000 54 -12.5522 2.00000 55 -11.8720 2.00000 56 -11.7938 2.00000 57 -11.7027 2.00000 58 -11.6769 2.00000 59 -11.4716 2.00000 60 -11.3343 2.00000 61 -11.3207 2.00000 62 -11.1698 2.00000 63 -11.0067 2.00000 64 -10.9330 2.00000 65 -10.8443 2.00000 66 -10.8283 2.00000 67 -10.7863 2.00000 68 -10.6762 2.00000 69 -10.6072 2.00000 70 -10.4395 2.00000 71 -10.2727 2.00000 72 -10.2300 2.00000 73 -10.1077 2.00000 74 -10.1041 2.00000 75 -10.0587 2.00000 76 -10.0013 2.00000 77 -9.9950 2.00000 78 -9.9712 2.00000 79 -9.7155 2.00000 80 -9.7082 2.00000 81 -9.7011 2.00000 82 -9.6656 2.00000 83 -9.5408 2.00000 84 -9.5327 2.00000 85 -9.0870 2.00000 86 -9.0377 2.00000 87 -8.7591 2.00000 88 -8.7568 2.00000 89 -8.6304 2.00000 90 -8.5618 2.00000 91 -8.3949 2.00000 92 -8.3699 2.00000 93 -8.3057 2.00000 94 -8.3028 2.00000 95 -8.2041 2.00000 96 -8.1971 2.00000 97 -8.1297 2.00000 98 -8.1225 2.00000 99 -8.1025 2.00000 100 -8.0711 2.00000 101 -8.0088 2.00000 102 -7.9917 2.00000 103 -7.8970 2.00000 104 -7.8714 2.00000 105 -7.7890 2.00000 106 -7.7755 2.00000 107 -7.6887 2.00000 108 -7.6743 2.00000 109 -7.6163 2.00000 110 -7.5800 2.00000 111 -7.5754 2.00000 112 -7.4951 2.00000 113 -7.4804 2.00000 114 -7.4408 2.00000 115 -7.1996 2.00000 116 -7.0570 2.00000 117 -6.9999 2.00000 118 -6.7793 2.00000 119 -6.7568 2.00000 120 -6.7343 2.00000 121 -6.7076 2.00000 122 -6.6501 2.00000 123 -6.4861 2.00000 124 -6.3967 2.00000 125 -6.3742 2.00000 126 -6.3001 2.00000 127 -6.2894 2.00000 128 -6.2418 2.00000 129 -6.2013 2.00000 130 -6.1908 2.00000 131 -6.0968 2.00000 132 -6.0948 2.00000 133 -5.4636 2.00000 134 -5.3740 2.00000 135 -5.3191 2.00000 136 -5.2347 2.00000 137 -5.0496 2.00000 138 -5.0086 2.00000 139 -4.8731 2.00000 140 -4.8468 2.00000 141 -4.5578 2.00000 142 -4.4561 2.00000 143 -4.4218 2.00000 144 -4.3534 2.00000 145 -4.2798 2.00000 146 -4.2583 2.00000 147 -3.9632 2.00000 148 -3.9541 2.00000 149 -3.8403 2.00000 150 -3.7672 2.00000 151 -3.7420 2.00000 152 -3.7346 2.00000 153 -3.4974 2.00000 154 -3.4548 2.00000 155 -2.4731 2.00000 156 -2.4338 2.00000 157 -2.2597 2.00000 158 -2.1826 2.00000 159 -1.9773 2.00000 160 -1.9567 2.00000 161 -0.8432 0.00000 162 -0.7337 0.00000 163 0.2618 0.00000 164 0.3211 0.00000 165 0.9880 0.00000 166 1.0645 0.00000 167 1.5250 0.00000 168 1.7088 0.00000 169 2.0592 0.00000 170 2.0989 0.00000 171 2.2494 0.00000 172 2.2873 0.00000 173 2.4396 0.00000 174 2.5685 0.00000 175 2.6734 0.00000 176 2.6842 0.00000 177 2.8037 0.00000 178 2.9198 0.00000 179 3.0211 0.00000 180 3.1151 0.00000 181 3.1371 0.00000 182 3.1612 0.00000 183 3.2603 0.00000 184 3.2627 0.00000 185 3.3395 0.00000 186 3.4566 0.00000 187 3.5499 0.00000 188 3.5865 0.00000 189 3.6860 0.00000 190 3.7050 0.00000 191 3.9262 0.00000 192 3.9401 0.00000 193 4.1620 0.00000 194 4.1625 0.00000 195 4.3105 0.00000 196 4.3983 0.00000 197 4.5110 0.00000 198 4.5233 0.00000 199 4.6777 0.00000 200 4.6777 0.00000 201 4.7965 0.00000 202 4.8456 0.00000 203 4.8685 0.00000 204 4.9678 0.00000 205 4.9766 0.00000 206 5.0078 0.00000 207 5.0653 0.00000 208 5.1849 0.00000 209 5.2238 0.00000 210 5.3546 0.00000 211 5.3990 0.00000 212 5.4703 0.00000 213 5.6034 0.00000 214 5.6046 0.00000 215 5.6453 0.00000 216 5.6481 0.00000 217 5.6971 0.00000 218 5.7132 0.00000 219 5.7560 0.00000 220 5.8369 0.00000 221 5.8730 0.00000 222 5.9034 0.00000 223 5.9423 0.00000 224 5.9909 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.007 0.024 -0.013 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.007 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.013 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.000 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.000 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.000 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.011 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.011 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.003 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.011 -0.001 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.003 -0.011 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.001 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288984 Edisp (eV): -5.33397 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79253.65311 79689.81349-86203.59915 -391.37502 377.71772 329.33045 Hartree 84043.84456 84379.95586-78434.41072 -205.78008 183.14686 191.77036 E(xc) -1470.76350 -1470.05556 -1473.65116 -0.94832 1.03825 0.89731 Local ************************160275.01139 562.28924 -521.89384 -493.53613 n-local -843.17686 -834.92869 -857.12814 -2.56840 0.69119 1.02992 augment 207.62806 208.38543 219.77758 2.25031 -2.54883 -1.68163 Kinetic 6076.69934 6073.38081 6263.79754 36.87273 -38.08656 -28.58193 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77247 -6.58209 -5.91567 0.10192 -0.08423 -0.00701 ------------------------------------------------------------------------------------- Total 3.50990 0.44438 -3.37968 0.84238 -0.01944 -0.77866 in kB 3.02975 0.38359 -2.91735 0.72715 -0.01678 -0.67214 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.350E+01 0.532E+00 0.147E+03 -.278E+01 -.166E+00 -.148E+03 -.719E+00 -.402E+00 0.139E+01 0.145E-03 -.196E-03 -.103E-02 0.350E+01 0.532E+00 0.147E+03 -.278E+01 -.166E+00 -.148E+03 -.719E+00 -.402E+00 0.139E+01 0.145E-03 -.196E-03 -.103E-02 -.934E+00 0.103E+01 -.281E+03 0.717E+00 -.167E+01 0.280E+03 0.221E+00 0.608E+00 0.109E+01 -.410E-03 0.103E-03 -.855E-03 -.934E+00 0.103E+01 -.281E+03 0.717E+00 -.167E+01 0.280E+03 0.221E+00 0.608E+00 0.109E+01 -.410E-03 0.103E-03 -.855E-03 -.795E+01 -.524E+01 -.292E+03 0.674E+01 0.679E+01 0.286E+03 0.126E+01 -.158E+01 0.592E+01 0.197E-02 0.305E-03 -.150E-02 0.473E+01 0.314E+01 0.994E+03 -.590E+01 -.603E+01 -.100E+04 0.112E+01 0.291E+01 0.597E+01 -.376E-02 0.385E-03 -.322E-02 -.795E+01 -.524E+01 -.292E+03 0.674E+01 0.679E+01 0.286E+03 0.126E+01 -.158E+01 0.592E+01 0.197E-02 0.305E-03 -.150E-02 0.473E+01 0.314E+01 0.994E+03 -.590E+01 -.603E+01 -.100E+04 0.112E+01 0.291E+01 0.597E+01 -.376E-02 0.385E-03 -.322E-02 -.187E+03 0.112E+03 -.185E+03 0.223E+03 -.135E+03 0.175E+03 -.357E+02 0.222E+02 0.962E+01 -.948E-03 0.648E-03 -.571E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.333E+02 -.253E+02 0.195E+02 -.118E-02 0.132E-02 -.319E-02 -.187E+03 0.112E+03 -.185E+03 0.223E+03 -.135E+03 0.175E+03 -.357E+02 0.222E+02 0.962E+01 -.948E-03 0.648E-03 -.571E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.333E+02 -.253E+02 0.195E+02 -.118E-02 0.132E-02 -.319E-02 -.108E+02 -.853E+02 -.869E+03 0.122E+02 0.957E+02 0.899E+03 -.142E+01 -.104E+02 -.306E+02 -.119E-03 0.773E-06 -.227E-02 -.177E+02 0.234E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.350E+01 0.422E+02 0.327E+02 0.387E-02 -.327E-02 -.668E-03 -.108E+02 -.853E+02 -.869E+03 0.122E+02 0.957E+02 0.899E+03 -.142E+01 -.104E+02 -.306E+02 -.119E-03 0.773E-06 -.227E-02 -.177E+02 0.234E+03 0.125E+04 0.212E+02 -.277E+03 -.129E+04 -.350E+01 0.422E+02 0.327E+02 0.387E-02 -.327E-02 -.668E-03 0.902E+00 -.207E+03 0.257E+02 -.170E+01 0.249E+03 -.557E+02 0.801E+00 -.415E+02 0.299E+02 0.141E-02 0.213E-03 -.582E-05 0.617E+02 0.994E+02 0.478E+03 -.668E+02 -.113E+03 -.449E+03 0.505E+01 0.133E+02 -.296E+02 0.131E-02 -.101E-02 -.160E-02 0.902E+00 -.207E+03 0.257E+02 -.170E+01 0.249E+03 -.557E+02 0.801E+00 -.415E+02 0.299E+02 0.141E-02 0.213E-03 -.582E-05 0.617E+02 0.994E+02 0.478E+03 -.668E+02 -.113E+03 -.449E+03 0.505E+01 0.133E+02 -.296E+02 0.131E-02 -.101E-02 -.160E-02 0.177E+03 0.141E+03 -.225E+03 -.211E+03 -.168E+03 0.216E+03 0.346E+02 0.262E+02 0.890E+01 -.698E-03 0.883E-03 -.343E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.340E+02 -.202E+02 0.722E+01 0.286E-02 -.550E-04 -.854E-03 0.177E+03 0.141E+03 -.225E+03 -.211E+03 -.168E+03 0.216E+03 0.346E+02 0.262E+02 0.890E+01 -.698E-03 0.883E-03 -.343E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.340E+02 -.202E+02 0.722E+01 0.286E-02 -.550E-04 -.854E-03 -.109E+02 -.166E+02 0.201E+03 -.160E+01 0.106E+02 -.237E+03 0.126E+02 0.598E+01 0.361E+02 0.152E-02 0.159E-02 -.260E-02 0.192E+02 0.298E+02 0.600E+03 -.103E+02 -.413E+02 -.573E+03 -.888E+01 0.114E+02 -.269E+02 0.205E-02 -.114E-02 -.217E-02 -.109E+02 -.166E+02 0.201E+03 -.160E+01 0.106E+02 -.237E+03 0.126E+02 0.598E+01 0.361E+02 0.152E-02 0.159E-02 -.260E-02 0.192E+02 0.298E+02 0.600E+03 -.103E+02 -.413E+02 -.573E+03 -.888E+01 0.114E+02 -.269E+02 0.205E-02 -.114E-02 -.217E-02 -.332E+02 0.398E+02 0.936E+02 0.685E+02 -.512E+02 -.732E+02 -.353E+02 0.115E+02 -.204E+02 0.211E-02 -.627E-02 -.182E-02 0.471E+02 -.549E+02 0.746E+03 -.708E+02 0.630E+02 -.735E+03 0.237E+02 -.816E+01 -.103E+02 0.241E-02 0.267E-02 -.325E-02 -.332E+02 0.398E+02 0.936E+02 0.685E+02 -.512E+02 -.732E+02 -.353E+02 0.115E+02 -.204E+02 0.211E-02 -.627E-02 -.182E-02 0.471E+02 -.549E+02 0.746E+03 -.708E+02 0.630E+02 -.735E+03 0.237E+02 -.816E+01 -.103E+02 0.241E-02 0.267E-02 -.325E-02 0.533E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.106E+02 -.299E+02 0.396E-02 0.294E-02 -.210E-02 -.569E+02 -.106E+02 0.513E+03 0.427E+02 -.266E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.165E-02 -.970E-05 -.963E-03 0.533E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.106E+02 -.299E+02 0.396E-02 0.294E-02 -.210E-02 -.569E+02 -.106E+02 0.513E+03 0.427E+02 -.266E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.165E-02 -.970E-05 -.963E-03 0.177E+01 -.727E+01 -.764E+03 -.192E+02 0.920E+01 0.793E+03 0.174E+02 -.190E+01 -.283E+02 -.122E-02 0.998E-03 -.241E-02 0.360E+02 0.545E+01 -.109E+04 -.572E+02 0.102E+02 0.112E+04 0.212E+02 -.156E+02 -.284E+02 -.324E-02 -.262E-02 -.301E-02 0.177E+01 -.727E+01 -.764E+03 -.192E+02 0.920E+01 0.793E+03 0.174E+02 -.190E+01 -.283E+02 -.122E-02 0.998E-03 -.241E-02 0.360E+02 0.545E+01 -.109E+04 -.572E+02 0.102E+02 0.112E+04 0.212E+02 -.156E+02 -.284E+02 -.324E-02 -.262E-02 -.301E-02 0.185E+01 0.615E-01 -.779E+03 0.150E+02 0.274E+01 0.806E+03 -.168E+02 -.281E+01 -.268E+02 -.245E-02 -.402E-03 -.370E-02 -.345E+02 0.975E+01 -.108E+04 0.562E+02 0.790E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.309E-02 0.174E-02 -.295E-02 0.185E+01 0.615E-01 -.779E+03 0.150E+02 0.274E+01 0.806E+03 -.168E+02 -.281E+01 -.268E+02 -.245E-02 -.402E-03 -.370E-02 -.345E+02 0.975E+01 -.108E+04 0.562E+02 0.790E+01 0.111E+04 -.217E+02 -.177E+02 -.267E+02 -.309E-02 0.174E-02 -.295E-02 -.362E+02 -.232E+02 -.111E+04 0.655E+02 0.221E+02 0.108E+04 -.292E+02 0.101E+01 0.302E+02 -.777E-02 0.512E-02 -.443E-02 0.472E+01 -.750E+01 -.396E+03 -.339E+01 0.227E+02 0.421E+03 -.131E+01 -.152E+02 -.250E+02 -.383E-02 0.558E-03 -.260E-02 -.362E+02 -.232E+02 -.111E+04 0.655E+02 0.221E+02 0.108E+04 -.292E+02 0.101E+01 0.302E+02 -.777E-02 0.512E-02 -.443E-02 0.472E+01 -.750E+01 -.396E+03 -.339E+01 0.227E+02 0.421E+03 -.131E+01 -.152E+02 -.250E+02 -.383E-02 0.558E-03 -.260E-02 0.126E+02 -.532E+02 -.236E+02 -.147E+02 0.596E+02 0.286E+02 0.211E+01 -.636E+01 -.500E+01 0.557E-04 -.449E-04 -.447E-03 0.201E+01 0.122E+02 0.173E+03 -.282E+00 -.150E+02 -.178E+03 -.173E+01 0.283E+01 0.439E+01 0.196E-03 -.336E-03 -.847E-03 0.126E+02 -.532E+02 -.236E+02 -.147E+02 0.596E+02 0.286E+02 0.211E+01 -.636E+01 -.500E+01 0.557E-04 -.449E-04 -.447E-03 0.201E+01 0.122E+02 0.173E+03 -.282E+00 -.150E+02 -.178E+03 -.173E+01 0.283E+01 0.439E+01 0.196E-03 -.336E-03 -.847E-03 -.479E+02 0.298E+02 -.739E+01 0.538E+02 -.341E+02 0.109E+02 -.597E+01 0.435E+01 -.357E+01 -.126E-03 0.637E-04 -.508E-03 0.413E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.141E+03 0.538E+01 -.510E+01 0.244E+01 -.723E-04 -.214E-04 -.510E-03 -.479E+02 0.298E+02 -.739E+01 0.538E+02 -.341E+02 0.109E+02 -.597E+01 0.435E+01 -.357E+01 -.126E-03 0.637E-04 -.508E-03 0.413E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.141E+03 0.538E+01 -.510E+01 0.244E+01 -.723E-04 -.214E-04 -.510E-03 0.568E+02 0.490E+02 0.612E+02 -.628E+02 -.538E+02 -.644E+02 0.597E+01 0.482E+01 0.327E+01 -.788E-04 -.392E-03 -.538E-03 -.353E+02 -.234E+02 0.113E+03 0.415E+02 0.272E+02 -.112E+03 -.616E+01 -.380E+01 -.458E+00 -.318E-03 -.173E-03 -.534E-03 0.568E+02 0.490E+02 0.612E+02 -.628E+02 -.538E+02 -.644E+02 0.597E+01 0.482E+01 0.327E+01 -.788E-04 -.392E-03 -.538E-03 -.353E+02 -.234E+02 0.113E+03 0.415E+02 0.272E+02 -.112E+03 -.616E+01 -.380E+01 -.458E+00 -.318E-03 -.173E-03 -.534E-03 0.258E+02 -.602E+02 0.214E+02 -.287E+02 0.676E+02 -.219E+02 0.282E+01 -.747E+01 0.464E+00 -.175E-03 0.450E-03 -.420E-03 -.985E+01 0.237E+02 0.191E+03 0.106E+02 -.292E+02 -.195E+03 -.704E+00 0.559E+01 0.465E+01 0.212E-04 0.483E-03 -.286E-03 0.258E+02 -.602E+02 0.214E+02 -.287E+02 0.676E+02 -.219E+02 0.282E+01 -.747E+01 0.464E+00 -.175E-03 0.450E-03 -.420E-03 -.985E+01 0.237E+02 0.191E+03 0.106E+02 -.292E+02 -.195E+03 -.704E+00 0.559E+01 0.465E+01 0.212E-04 0.483E-03 -.286E-03 -.693E+02 -.165E+02 0.712E+02 0.767E+02 0.175E+02 -.740E+02 -.741E+01 -.100E+01 0.280E+01 -.269E-03 0.173E-03 -.346E-03 -.353E+00 -.282E+01 0.160E+03 -.284E+01 0.336E+01 -.165E+03 0.321E+01 -.539E+00 0.458E+01 0.391E-04 0.268E-04 -.428E-03 -.693E+02 -.165E+02 0.712E+02 0.767E+02 0.175E+02 -.740E+02 -.741E+01 -.100E+01 0.280E+01 -.269E-03 0.173E-03 -.346E-03 -.353E+00 -.282E+01 0.160E+03 -.284E+01 0.336E+01 -.165E+03 0.321E+01 -.539E+00 0.458E+01 0.391E-04 0.268E-04 -.428E-03 0.293E+02 0.274E+02 0.814E+02 -.314E+02 -.313E+02 -.851E+02 0.213E+01 0.389E+01 0.374E+01 0.230E-04 0.181E-03 -.494E-03 -.603E+02 -.342E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.162E+01 0.292E-03 0.167E-03 -.490E-03 0.293E+02 0.274E+02 0.814E+02 -.314E+02 -.313E+02 -.851E+02 0.213E+01 0.389E+01 0.374E+01 0.230E-04 0.181E-03 -.494E-03 -.603E+02 -.342E+02 0.114E+03 0.672E+02 0.381E+02 -.115E+03 -.684E+01 -.392E+01 0.162E+01 0.292E-03 0.167E-03 -.490E-03 0.292E+01 -.206E+02 -.413E+02 -.408E+01 0.249E+02 0.356E+02 0.118E+01 -.422E+01 0.567E+01 -.691E-04 0.244E-03 -.517E-03 0.162E+02 0.614E+02 -.146E+03 -.165E+02 -.685E+02 0.143E+03 0.286E+00 0.708E+01 0.269E+01 0.361E-05 -.325E-03 -.471E-03 0.292E+01 -.206E+02 -.413E+02 -.408E+01 0.249E+02 0.356E+02 0.118E+01 -.422E+01 0.567E+01 -.691E-04 0.244E-03 -.517E-03 0.162E+02 0.614E+02 -.146E+03 -.165E+02 -.685E+02 0.143E+03 0.286E+00 0.708E+01 0.269E+01 0.361E-05 -.325E-03 -.471E-03 -.487E+02 0.138E+02 -.105E+03 0.550E+02 -.178E+02 0.104E+03 -.618E+01 0.400E+01 0.141E+01 0.272E-03 -.641E-04 -.493E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.634E+01 -.255E+01 0.304E+01 0.354E-03 -.581E-04 -.578E-03 -.487E+02 0.138E+02 -.105E+03 0.550E+02 -.178E+02 0.104E+03 -.618E+01 0.400E+01 0.141E+01 0.272E-03 -.641E-04 -.493E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.634E+01 -.255E+01 0.304E+01 0.354E-03 -.581E-04 -.578E-03 0.477E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.104E+03 0.604E+01 0.405E+01 0.148E+01 0.318E-03 0.165E-03 -.267E-03 0.511E+02 -.174E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.186E-03 -.690E-05 -.274E-03 0.477E+02 0.156E+02 -.106E+03 -.538E+02 -.197E+02 0.104E+03 0.604E+01 0.405E+01 0.148E+01 0.318E-03 0.165E-03 -.267E-03 0.511E+02 -.174E+02 -.147E+03 -.576E+02 0.197E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.186E-03 -.690E-05 -.274E-03 -.323E+01 -.141E+02 -.456E+02 0.436E+01 0.179E+02 0.402E+02 -.115E+01 -.381E+01 0.536E+01 -.139E-03 -.409E-03 0.583E-04 -.135E+02 0.661E+02 -.154E+03 0.136E+02 -.735E+02 0.152E+03 -.114E+00 0.747E+01 0.202E+01 -.165E-03 0.251E-03 -.380E-03 -.323E+01 -.141E+02 -.456E+02 0.436E+01 0.179E+02 0.402E+02 -.115E+01 -.381E+01 0.536E+01 -.139E-03 -.409E-03 0.583E-04 -.135E+02 0.661E+02 -.154E+03 0.136E+02 -.735E+02 0.152E+03 -.114E+00 0.747E+01 0.202E+01 -.165E-03 0.251E-03 -.380E-03 0.516E+02 -.633E+02 -.203E+03 -.569E+02 0.697E+02 0.204E+03 0.532E+01 -.642E+01 -.128E+01 0.625E-04 -.295E-03 -.491E-03 0.390E+02 0.113E+02 -.310E+01 -.456E+02 -.129E+02 -.101E+01 0.666E+01 0.160E+01 0.409E+01 -.638E-04 0.477E-04 -.219E-03 0.516E+02 -.633E+02 -.203E+03 -.569E+02 0.697E+02 0.204E+03 0.532E+01 -.642E+01 -.128E+01 0.625E-04 -.295E-03 -.491E-03 0.390E+02 0.113E+02 -.310E+01 -.456E+02 -.129E+02 -.101E+01 0.666E+01 0.160E+01 0.409E+01 -.638E-04 0.477E-04 -.219E-03 0.464E+01 0.510E+02 -.248E+03 -.513E+01 -.564E+02 0.255E+03 0.474E+00 0.549E+01 -.640E+01 -.176E-03 0.936E-04 -.305E-03 -.333E+02 0.216E+02 -.555E+01 0.396E+02 -.243E+02 0.163E+01 -.632E+01 0.264E+01 0.391E+01 -.121E-03 0.142E-04 -.416E-03 0.464E+01 0.510E+02 -.248E+03 -.513E+01 -.564E+02 0.255E+03 0.474E+00 0.549E+01 -.640E+01 -.176E-03 0.936E-04 -.305E-03 -.333E+02 0.216E+02 -.555E+01 0.396E+02 -.243E+02 0.163E+01 -.632E+01 0.264E+01 0.391E+01 -.121E-03 0.142E-04 -.416E-03 ----------------------------------------------------------------------------------------------- 0.517E+01 0.285E+02 0.153E+03 0.419E-12 -.245E-12 -.536E-11 -.516E+01 -.285E+02 -.153E+03 -.680E-02 0.950E-02 -.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15978 -0.15122 15.14384 0.006879 -0.022738 -0.014402 3.44545 4.79908 15.14384 0.006879 -0.022738 -0.014402 6.90190 9.14178 21.21956 -0.001231 -0.029117 -0.003536 3.29667 4.19149 21.21956 -0.001231 -0.029117 -0.003536 3.21858 8.19685 19.00993 0.047558 -0.030045 0.051841 3.89393 1.49988 12.65040 -0.045986 0.022609 -0.037969 6.82381 3.24656 19.00993 0.047558 -0.030045 0.051841 0.28869 6.45018 12.65040 -0.045986 0.022609 -0.037969 0.85110 2.44554 18.79597 -0.009714 0.022038 0.001611 6.39858 7.37914 12.31009 0.042722 -0.038045 0.036924 4.45634 7.39583 18.79597 -0.009714 0.022038 0.001611 2.79334 2.42884 12.31009 0.042722 -0.038045 0.036924 3.28705 8.72453 20.49039 -0.003623 -0.003222 -0.018469 3.99343 0.33568 11.80372 0.001298 0.023238 0.036873 6.89229 3.77424 20.49039 -0.003623 -0.003222 -0.018469 0.38820 5.28597 11.80372 0.001298 0.023238 0.036873 3.11982 9.36215 18.16147 0.004955 0.040612 -0.050435 3.63927 0.99242 14.12183 -0.010654 0.008216 -0.010272 6.72506 4.41185 18.16147 0.004955 0.040612 -0.050435 0.03404 5.94272 14.12183 -0.010654 0.008216 -0.010272 2.04577 7.29782 18.91998 -0.035629 -0.030022 -0.009167 5.19017 2.27626 12.73022 0.016800 -0.002363 -0.004542 5.65100 2.34752 18.91998 -0.035629 -0.030022 -0.009167 1.58493 7.22656 12.73022 0.016800 -0.002363 -0.004542 1.16731 0.62716 16.57594 0.040035 -0.046615 -0.002054 5.48184 8.76050 14.21426 0.046254 -0.041064 -0.051121 4.77254 5.57745 16.57594 0.040035 -0.046615 -0.002054 1.87661 3.81020 14.21426 0.046254 -0.041064 -0.051121 1.89967 5.09562 16.65388 -0.011499 0.060329 0.004036 4.94173 4.62547 13.86302 -0.029168 -0.016767 -0.002278 5.50490 0.14532 16.65388 -0.011499 0.060329 0.004036 1.33650 9.57577 13.86302 -0.029168 -0.016767 -0.002278 0.57272 7.73634 15.88390 -0.007167 -0.032895 0.001539 6.73888 1.87558 14.68638 0.023356 0.021671 -0.014499 4.17796 2.78604 15.88390 -0.007167 -0.032895 0.001539 3.13365 6.82587 14.68638 0.023356 0.021671 -0.014499 1.23475 0.57888 20.66216 -0.015160 0.023620 -0.044950 1.19881 7.86552 21.98941 -0.004122 0.007243 -0.001835 4.83998 5.52917 20.66216 -0.015160 0.023620 -0.044950 4.80405 2.91523 21.98941 -0.004122 0.007243 -0.001835 1.72224 5.50881 20.72952 0.029910 -0.017028 0.031716 1.79756 2.92168 21.97277 0.023615 -0.039973 0.007203 5.32748 0.55851 20.72952 0.029910 -0.017028 0.031716 5.40280 7.87198 21.97277 0.023615 -0.039973 0.007203 3.34247 5.15424 23.13549 0.011574 -0.028075 0.008274 3.27232 3.39646 19.38142 0.022975 -0.002309 0.001037 6.94771 0.20395 23.13549 0.011574 -0.028075 0.008274 6.87756 8.34675 19.38142 0.022975 -0.002309 0.001037 0.93428 1.35721 17.17534 -0.000203 0.023215 0.019605 5.82052 8.22212 13.37996 -0.003415 0.012629 0.041879 4.53951 6.30750 17.17534 -0.000203 0.023215 0.019605 2.21528 3.27182 13.37996 -0.003415 0.012629 0.041879 1.87467 0.12010 17.02249 -0.019502 0.021019 -0.028985 4.80548 9.41049 13.89675 -0.014912 0.015288 -0.003213 5.47990 5.07040 17.02249 -0.019502 0.021019 -0.028985 1.20025 4.46019 13.89675 -0.014912 0.015288 -0.003213 1.18911 4.54751 16.26996 -0.017806 -0.014565 -0.019491 5.79880 5.13873 13.91931 0.004955 0.000506 0.000622 4.79434 9.49781 16.26996 -0.017806 -0.014565 -0.019491 2.19357 0.18843 13.91931 0.004955 0.000506 0.000622 1.53588 6.01017 16.58582 0.012719 -0.036189 0.008317 5.05305 3.85240 13.23555 -0.001570 0.022766 0.022869 5.14112 1.05988 16.58582 0.012719 -0.036189 0.008317 1.44782 8.80270 13.23555 -0.001570 0.022766 0.022869 1.48735 7.85548 15.53494 0.002075 -0.001029 -0.001797 6.14283 1.98801 13.83521 -0.005980 -0.006158 0.007968 5.09259 2.90519 15.53494 0.002075 -0.001029 -0.001797 2.53759 6.93830 13.83521 -0.005980 -0.006158 0.007968 0.22112 7.03698 15.19273 0.022383 0.024383 0.007254 0.36193 2.35510 14.47782 -0.002714 -0.012639 0.012643 3.82636 2.08669 15.19273 0.022383 0.024383 0.007254 3.96716 7.30540 14.47782 -0.002714 -0.012639 0.012643 1.07638 1.16890 19.86064 0.010547 0.000656 0.037522 1.17019 6.93971 21.62457 -0.019101 0.003292 -0.000590 4.68161 6.11920 19.86064 0.010547 0.000656 0.037522 4.77542 1.98941 21.62457 -0.019101 0.003292 -0.000590 2.05334 0.04695 20.46195 -0.001180 0.004944 0.020616 2.04271 8.19560 21.57094 0.002622 -0.009846 -0.013469 5.65858 4.99724 20.46195 -0.001180 0.004944 0.020616 5.64795 3.24530 21.57094 0.002622 -0.009846 -0.013469 0.91328 4.96299 20.51997 -0.033389 -0.020256 0.003807 0.95277 3.21816 21.53898 -0.026624 0.001896 -0.003797 4.51852 0.01269 20.51997 -0.033389 -0.020256 0.003807 4.55801 8.16845 21.53898 -0.026624 0.001896 -0.003797 1.88907 6.09421 19.91318 -0.003593 0.034535 -0.026020 1.80787 1.96794 21.70021 0.005159 0.042379 0.004284 5.49431 1.14392 19.91318 -0.003593 0.034535 -0.026020 5.41311 6.91824 21.70021 0.005159 0.042379 0.004284 2.71660 5.88008 23.30402 -0.019397 0.022620 -0.008450 2.45400 3.19044 18.87288 -0.018910 0.001765 0.003717 6.32184 0.92978 23.30402 -0.019397 0.022620 -0.008450 6.05924 8.14074 18.87288 -0.018910 0.001765 0.003717 -0.34006 -0.41365 23.88326 -0.014077 0.013175 -0.014553 0.45421 8.01032 18.88849 -0.002067 0.006316 0.013734 3.26518 4.53665 23.88326 -0.014077 0.013175 -0.014553 4.05945 3.06002 18.88849 -0.002067 0.006316 0.013734 ----------------------------------------------------------------------------------- total drift: 0.001556 -0.001680 -0.001420 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8076244898 eV energy without entropy= -504.8076244898 energy(sigma->0) = -504.80762449 d Force = 0.5745831E-03[ 0.441E-04, 0.111E-02] d Energy = 0.5981401E-03-0.236E-04 d Force =-0.2093435E+02[-0.209E+02,-0.209E+02] d Ewald =-0.2093436E+02 0.881E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3076560E-02 (-0.1907407E+00) number of electron 320.0000007 magnetization augmentation part 24.2841204 magnetization free energy = -0.499470576384E+03 energy without entropy= -0.499470576384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3824339E-02 (-0.4212232E-02) number of electron 320.0000007 magnetization augmentation part 24.2845753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 0.9272 free energy = -0.499474400723E+03 energy without entropy= -0.499474400723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2329621E-03 (-0.9699839E-04) number of electron 320.0000007 magnetization augmentation part 24.2847841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 0.9281 1.8444 free energy = -0.499474167761E+03 energy without entropy= -0.499474167761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1190999E-04 (-0.7409819E-04) number of electron 320.0000007 magnetization augmentation part 24.2844463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.1430 0.9966 0.9966 free energy = -0.499474155851E+03 energy without entropy= -0.499474155851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1634813E-05 (-0.1613200E-04) number of electron 320.0000007 magnetization augmentation part 24.2845354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.4378 1.0508 1.0508 0.8401 free energy = -0.499474154216E+03 energy without entropy= -0.499474154216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6198243E-05 (-0.1926312E-05) number of electron 320.0000007 magnetization augmentation part 24.2845354 magnetization free energy = -0.499474160414E+03 energy without entropy= -0.499474160414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6414 2 -41.6414 3 -44.6471 4 -44.6471 5-100.0979 6 -96.0652 7-100.0979 8 -96.0652 9 -79.8607 10 -75.7201 11 -79.8607 12 -75.7201 13 -80.1980 14 -75.3417 15 -80.1980 16 -75.3417 17 -79.4321 18 -76.1920 19 -79.4321 20 -76.1920 21 -79.7880 22 -75.9771 23 -79.7880 24 -75.9771 25 -78.5470 26 -77.1131 27 -78.5470 28 -77.1131 29 -78.5098 30 -76.6403 31 -78.5098 32 -76.6403 33 -77.5613 34 -77.3199 35 -77.5613 36 -77.3199 37 -80.7866 38 -80.7402 39 -80.7866 40 -80.7402 41 -80.7410 42 -80.5761 43 -80.7410 44 -80.5761 45 -81.6493 46 -79.9064 47 -81.6493 48 -79.9064 49 -42.5010 50 -39.3635 51 -42.5010 52 -39.3635 53 -42.3055 54 -40.5741 55 -42.3055 56 -40.5741 57 -42.3362 58 -39.8601 59 -42.3362 60 -39.8601 61 -42.0362 62 -39.7724 63 -42.0362 64 -39.7724 65 -41.3897 66 -39.6865 67 -41.3897 68 -39.6865 69 -40.0244 70 -41.0523 71 -40.0244 72 -41.0523 73 -43.7893 74 -44.1659 75 -43.7893 76 -44.1659 77 -44.1488 78 -44.1456 79 -44.1488 80 -44.1456 81 -44.0776 82 -44.0621 83 -44.0776 84 -44.0621 85 -43.5053 86 -44.0616 87 -43.5053 88 -44.0616 89 -45.4787 90 -43.3089 91 -45.4787 92 -43.3089 93 -45.4748 94 -43.2471 95 -45.4748 96 -43.2471 E-fermi : -1.7132 XC(G=0): -4.2211 alpha+bet : -3.1374 Fermi energy: -1.7132174271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5537 2.00000 2 -28.5356 2.00000 3 -26.3484 2.00000 4 -26.3384 2.00000 5 -25.7381 2.00000 6 -25.6427 2.00000 7 -25.5507 2.00000 8 -25.4636 2.00000 9 -25.4329 2.00000 10 -25.2044 2.00000 11 -25.0882 2.00000 12 -25.0376 2.00000 13 -24.6387 2.00000 14 -24.6296 2.00000 15 -24.4665 2.00000 16 -24.4445 2.00000 17 -24.4131 2.00000 18 -24.3918 2.00000 19 -24.3503 2.00000 20 -24.3340 2.00000 21 -24.1584 2.00000 22 -24.0625 2.00000 23 -23.3326 2.00000 24 -23.3056 2.00000 25 -23.2149 2.00000 26 -23.2101 2.00000 27 -22.1916 2.00000 28 -22.1907 2.00000 29 -21.8471 2.00000 30 -21.8421 2.00000 31 -21.6448 2.00000 32 -21.5638 2.00000 33 -21.3091 2.00000 34 -21.1981 2.00000 35 -20.4036 2.00000 36 -20.3433 2.00000 37 -20.3163 2.00000 38 -20.2832 2.00000 39 -20.1317 2.00000 40 -20.0566 2.00000 41 -14.8473 2.00000 42 -14.4598 2.00000 43 -14.2001 2.00000 44 -14.1758 2.00000 45 -13.8751 2.00000 46 -13.7538 2.00000 47 -13.4933 2.00000 48 -13.1569 2.00000 49 -12.9645 2.00000 50 -12.8423 2.00000 51 -12.8364 2.00000 52 -12.8349 2.00000 53 -12.6176 2.00000 54 -12.5859 2.00000 55 -12.0605 2.00000 56 -11.8665 2.00000 57 -11.8081 2.00000 58 -11.6591 2.00000 59 -11.6095 2.00000 60 -11.3352 2.00000 61 -11.3140 2.00000 62 -11.2389 2.00000 63 -11.0723 2.00000 64 -10.9314 2.00000 65 -10.8373 2.00000 66 -10.7331 2.00000 67 -10.7257 2.00000 68 -10.7117 2.00000 69 -10.5965 2.00000 70 -10.5013 2.00000 71 -10.4014 2.00000 72 -10.2739 2.00000 73 -10.2019 2.00000 74 -10.0679 2.00000 75 -10.0457 2.00000 76 -10.0448 2.00000 77 -9.9947 2.00000 78 -9.7801 2.00000 79 -9.7589 2.00000 80 -9.7422 2.00000 81 -9.7268 2.00000 82 -9.6364 2.00000 83 -9.6045 2.00000 84 -9.4836 2.00000 85 -9.1798 2.00000 86 -8.8922 2.00000 87 -8.7486 2.00000 88 -8.6839 2.00000 89 -8.5330 2.00000 90 -8.4877 2.00000 91 -8.4842 2.00000 92 -8.3761 2.00000 93 -8.3689 2.00000 94 -8.3204 2.00000 95 -8.2341 2.00000 96 -8.2088 2.00000 97 -8.1149 2.00000 98 -8.1143 2.00000 99 -7.9980 2.00000 100 -7.9824 2.00000 101 -7.9229 2.00000 102 -7.9227 2.00000 103 -7.9136 2.00000 104 -7.8623 2.00000 105 -7.8488 2.00000 106 -7.8383 2.00000 107 -7.7764 2.00000 108 -7.7576 2.00000 109 -7.7363 2.00000 110 -7.5449 2.00000 111 -7.5383 2.00000 112 -7.5082 2.00000 113 -7.4758 2.00000 114 -7.3293 2.00000 115 -7.1715 2.00000 116 -6.9670 2.00000 117 -6.8070 2.00000 118 -6.8038 2.00000 119 -6.7988 2.00000 120 -6.7492 2.00000 121 -6.7147 2.00000 122 -6.6824 2.00000 123 -6.5178 2.00000 124 -6.5153 2.00000 125 -6.3523 2.00000 126 -6.3400 2.00000 127 -6.2549 2.00000 128 -6.2478 2.00000 129 -6.1981 2.00000 130 -6.0748 2.00000 131 -6.0571 2.00000 132 -5.9987 2.00000 133 -5.4025 2.00000 134 -5.3593 2.00000 135 -5.3578 2.00000 136 -5.2434 2.00000 137 -5.0840 2.00000 138 -5.0191 2.00000 139 -4.8875 2.00000 140 -4.7758 2.00000 141 -4.5364 2.00000 142 -4.5085 2.00000 143 -4.4566 2.00000 144 -4.3030 2.00000 145 -4.2866 2.00000 146 -4.1862 2.00000 147 -3.9548 2.00000 148 -3.9306 2.00000 149 -3.8289 2.00000 150 -3.8243 2.00000 151 -3.7264 2.00000 152 -3.7067 2.00000 153 -3.5549 2.00000 154 -3.4351 2.00000 155 -2.4913 2.00000 156 -2.4346 2.00000 157 -2.2819 2.00000 158 -2.1769 2.00000 159 -1.9789 2.00000 160 -1.9543 2.00000 161 -1.4801 0.00000 162 -0.2488 0.00000 163 0.0141 0.00000 164 0.4049 0.00000 165 1.0240 0.00000 166 1.2542 0.00000 167 1.5852 0.00000 168 1.8430 0.00000 169 1.9584 0.00000 170 1.9850 0.00000 171 2.0093 0.00000 172 2.2927 0.00000 173 2.4649 0.00000 174 2.4827 0.00000 175 2.6702 0.00000 176 2.7593 0.00000 177 2.8854 0.00000 178 2.9305 0.00000 179 2.9711 0.00000 180 3.0062 0.00000 181 3.0308 0.00000 182 3.1821 0.00000 183 3.2358 0.00000 184 3.3074 0.00000 185 3.4474 0.00000 186 3.4515 0.00000 187 3.5219 0.00000 188 3.7326 0.00000 189 3.7452 0.00000 190 3.7919 0.00000 191 3.8271 0.00000 192 3.9400 0.00000 193 4.1066 0.00000 194 4.1292 0.00000 195 4.1441 0.00000 196 4.2030 0.00000 197 4.2565 0.00000 198 4.4743 0.00000 199 4.5063 0.00000 200 4.5638 0.00000 201 4.7361 0.00000 202 5.0093 0.00000 203 5.0401 0.00000 204 5.0662 0.00000 205 5.1491 0.00000 206 5.2217 0.00000 207 5.2480 0.00000 208 5.2949 0.00000 209 5.3287 0.00000 210 5.3582 0.00000 211 5.4544 0.00000 212 5.5020 0.00000 213 5.5379 0.00000 214 5.5731 0.00000 215 5.6441 0.00000 216 5.6656 0.00000 217 5.7473 0.00000 218 5.7959 0.00000 219 5.7965 0.00000 220 5.8396 0.00000 221 5.8667 0.00000 222 5.9529 0.00000 223 5.9911 0.00000 224 6.0587 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5471 2.00000 2 -28.5380 2.00000 3 -26.3455 2.00000 4 -26.3405 2.00000 5 -25.7198 2.00000 6 -25.6745 2.00000 7 -25.5245 2.00000 8 -25.4830 2.00000 9 -25.3876 2.00000 10 -25.2742 2.00000 11 -25.0800 2.00000 12 -25.0555 2.00000 13 -24.6916 2.00000 14 -24.6793 2.00000 15 -24.4615 2.00000 16 -24.4595 2.00000 17 -24.4493 2.00000 18 -24.4453 2.00000 19 -24.2334 2.00000 20 -24.2059 2.00000 21 -24.1377 2.00000 22 -24.0663 2.00000 23 -23.3282 2.00000 24 -23.3148 2.00000 25 -23.2123 2.00000 26 -23.2102 2.00000 27 -22.1882 2.00000 28 -22.1874 2.00000 29 -21.8782 2.00000 30 -21.8776 2.00000 31 -21.5988 2.00000 32 -21.5582 2.00000 33 -21.2730 2.00000 34 -21.2203 2.00000 35 -20.3838 2.00000 36 -20.3482 2.00000 37 -20.3218 2.00000 38 -20.3106 2.00000 39 -20.1073 2.00000 40 -20.0699 2.00000 41 -14.8199 2.00000 42 -14.6461 2.00000 43 -14.1944 2.00000 44 -14.1816 2.00000 45 -13.8809 2.00000 46 -13.8056 2.00000 47 -13.3515 2.00000 48 -13.2711 2.00000 49 -13.0955 2.00000 50 -13.0569 2.00000 51 -12.7955 2.00000 52 -12.7691 2.00000 53 -12.5771 2.00000 54 -12.5195 2.00000 55 -11.9832 2.00000 56 -11.9439 2.00000 57 -11.6176 2.00000 58 -11.5373 2.00000 59 -11.5172 2.00000 60 -11.2919 2.00000 61 -11.2703 2.00000 62 -11.2650 2.00000 63 -11.0141 2.00000 64 -10.9295 2.00000 65 -10.8407 2.00000 66 -10.8008 2.00000 67 -10.7668 2.00000 68 -10.6557 2.00000 69 -10.5709 2.00000 70 -10.4964 2.00000 71 -10.3036 2.00000 72 -10.2428 2.00000 73 -10.1342 2.00000 74 -10.1015 2.00000 75 -10.0653 2.00000 76 -10.0121 2.00000 77 -9.9876 2.00000 78 -9.9841 2.00000 79 -9.7425 2.00000 80 -9.7404 2.00000 81 -9.7118 2.00000 82 -9.6052 2.00000 83 -9.5512 2.00000 84 -9.4525 2.00000 85 -9.1375 2.00000 86 -8.8999 2.00000 87 -8.8261 2.00000 88 -8.7147 2.00000 89 -8.5886 2.00000 90 -8.5540 2.00000 91 -8.3953 2.00000 92 -8.3688 2.00000 93 -8.3329 2.00000 94 -8.2996 2.00000 95 -8.2324 2.00000 96 -8.1705 2.00000 97 -8.1266 2.00000 98 -8.1232 2.00000 99 -8.0737 2.00000 100 -8.0457 2.00000 101 -8.0291 2.00000 102 -7.9898 2.00000 103 -7.9552 2.00000 104 -7.8501 2.00000 105 -7.8319 2.00000 106 -7.7771 2.00000 107 -7.7727 2.00000 108 -7.7179 2.00000 109 -7.6706 2.00000 110 -7.5634 2.00000 111 -7.5221 2.00000 112 -7.5219 2.00000 113 -7.4818 2.00000 114 -7.4766 2.00000 115 -7.1004 2.00000 116 -7.0502 2.00000 117 -6.8382 2.00000 118 -6.8350 2.00000 119 -6.7561 2.00000 120 -6.7271 2.00000 121 -6.7156 2.00000 122 -6.6774 2.00000 123 -6.4417 2.00000 124 -6.4286 2.00000 125 -6.3622 2.00000 126 -6.3482 2.00000 127 -6.3005 2.00000 128 -6.2218 2.00000 129 -6.1965 2.00000 130 -6.1752 2.00000 131 -6.1085 2.00000 132 -6.0854 2.00000 133 -5.4324 2.00000 134 -5.4034 2.00000 135 -5.3296 2.00000 136 -5.2535 2.00000 137 -5.0530 2.00000 138 -5.0160 2.00000 139 -4.8631 2.00000 140 -4.8156 2.00000 141 -4.5311 2.00000 142 -4.5244 2.00000 143 -4.3915 2.00000 144 -4.3330 2.00000 145 -4.2959 2.00000 146 -4.2588 2.00000 147 -3.9673 2.00000 148 -3.9619 2.00000 149 -3.8107 2.00000 150 -3.7929 2.00000 151 -3.7291 2.00000 152 -3.7275 2.00000 153 -3.5150 2.00000 154 -3.4548 2.00000 155 -2.4638 2.00000 156 -2.4370 2.00000 157 -2.2525 2.00000 158 -2.2005 2.00000 159 -1.9796 2.00000 160 -1.9678 2.00000 161 -1.1294 0.00000 162 -0.4178 0.00000 163 0.3574 0.00000 164 0.5316 0.00000 165 0.7312 0.00000 166 1.2251 0.00000 167 1.4657 0.00000 168 1.6861 0.00000 169 1.8490 0.00000 170 1.8766 0.00000 171 2.1796 0.00000 172 2.3555 0.00000 173 2.4743 0.00000 174 2.4826 0.00000 175 2.5832 0.00000 176 2.7177 0.00000 177 2.8231 0.00000 178 2.8879 0.00000 179 3.0705 0.00000 180 3.0870 0.00000 181 3.1171 0.00000 182 3.1690 0.00000 183 3.3031 0.00000 184 3.3770 0.00000 185 3.3998 0.00000 186 3.4831 0.00000 187 3.5290 0.00000 188 3.6126 0.00000 189 3.7889 0.00000 190 3.8403 0.00000 191 3.9263 0.00000 192 4.0157 0.00000 193 4.2168 0.00000 194 4.2686 0.00000 195 4.3475 0.00000 196 4.3639 0.00000 197 4.3967 0.00000 198 4.5177 0.00000 199 4.6166 0.00000 200 4.6318 0.00000 201 4.7832 0.00000 202 4.8139 0.00000 203 4.8795 0.00000 204 5.0069 0.00000 205 5.0390 0.00000 206 5.1020 0.00000 207 5.1579 0.00000 208 5.2342 0.00000 209 5.2855 0.00000 210 5.3902 0.00000 211 5.4201 0.00000 212 5.4483 0.00000 213 5.5599 0.00000 214 5.5820 0.00000 215 5.6590 0.00000 216 5.6951 0.00000 217 5.7406 0.00000 218 5.7756 0.00000 219 5.8085 0.00000 220 5.8290 0.00000 221 5.9008 0.00000 222 5.9344 0.00000 223 6.0249 0.00000 224 6.0408 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5447 2.00000 2 -28.5447 2.00000 3 -26.3433 2.00000 4 -26.3433 2.00000 5 -25.6858 2.00000 6 -25.6858 2.00000 7 -25.5609 2.00000 8 -25.5609 2.00000 9 -25.2410 2.00000 10 -25.2410 2.00000 11 -25.0969 2.00000 12 -25.0969 2.00000 13 -24.6323 2.00000 14 -24.6323 2.00000 15 -24.4556 2.00000 16 -24.4556 2.00000 17 -24.4021 2.00000 18 -24.4021 2.00000 19 -24.3420 2.00000 20 -24.3420 2.00000 21 -24.1069 2.00000 22 -24.1069 2.00000 23 -23.3197 2.00000 24 -23.3197 2.00000 25 -23.2124 2.00000 26 -23.2124 2.00000 27 -22.1912 2.00000 28 -22.1912 2.00000 29 -21.8457 2.00000 30 -21.8457 2.00000 31 -21.6027 2.00000 32 -21.6027 2.00000 33 -21.2577 2.00000 34 -21.2577 2.00000 35 -20.3693 2.00000 36 -20.3693 2.00000 37 -20.2991 2.00000 38 -20.2991 2.00000 39 -20.0952 2.00000 40 -20.0952 2.00000 41 -14.7046 2.00000 42 -14.7046 2.00000 43 -14.1875 2.00000 44 -14.1875 2.00000 45 -13.6425 2.00000 46 -13.6425 2.00000 47 -13.4643 2.00000 48 -13.4643 2.00000 49 -12.9189 2.00000 50 -12.9189 2.00000 51 -12.8127 2.00000 52 -12.8127 2.00000 53 -12.6455 2.00000 54 -12.6455 2.00000 55 -11.9218 2.00000 56 -11.9218 2.00000 57 -11.6726 2.00000 58 -11.6726 2.00000 59 -11.5022 2.00000 60 -11.5022 2.00000 61 -11.2999 2.00000 62 -11.2999 2.00000 63 -10.9702 2.00000 64 -10.9702 2.00000 65 -10.8117 2.00000 66 -10.8117 2.00000 67 -10.7629 2.00000 68 -10.7629 2.00000 69 -10.5704 2.00000 70 -10.5704 2.00000 71 -10.3208 2.00000 72 -10.3208 2.00000 73 -10.1145 2.00000 74 -10.1145 2.00000 75 -10.0340 2.00000 76 -10.0340 2.00000 77 -9.8571 2.00000 78 -9.8571 2.00000 79 -9.7497 2.00000 80 -9.7497 2.00000 81 -9.6839 2.00000 82 -9.6839 2.00000 83 -9.5742 2.00000 84 -9.5742 2.00000 85 -9.0022 2.00000 86 -9.0022 2.00000 87 -8.7123 2.00000 88 -8.7123 2.00000 89 -8.5181 2.00000 90 -8.5181 2.00000 91 -8.4626 2.00000 92 -8.4626 2.00000 93 -8.3301 2.00000 94 -8.3301 2.00000 95 -8.1839 2.00000 96 -8.1839 2.00000 97 -8.1292 2.00000 98 -8.1292 2.00000 99 -8.0357 2.00000 100 -8.0357 2.00000 101 -7.9777 2.00000 102 -7.9777 2.00000 103 -7.8670 2.00000 104 -7.8670 2.00000 105 -7.7797 2.00000 106 -7.7797 2.00000 107 -7.7451 2.00000 108 -7.7451 2.00000 109 -7.5932 2.00000 110 -7.5932 2.00000 111 -7.5020 2.00000 112 -7.5020 2.00000 113 -7.4802 2.00000 114 -7.4802 2.00000 115 -7.1171 2.00000 116 -7.1171 2.00000 117 -6.8878 2.00000 118 -6.8878 2.00000 119 -6.7197 2.00000 120 -6.7197 2.00000 121 -6.7056 2.00000 122 -6.7056 2.00000 123 -6.4614 2.00000 124 -6.4614 2.00000 125 -6.3293 2.00000 126 -6.3293 2.00000 127 -6.2274 2.00000 128 -6.2274 2.00000 129 -6.1742 2.00000 130 -6.1742 2.00000 131 -6.0334 2.00000 132 -6.0334 2.00000 133 -5.3605 2.00000 134 -5.3605 2.00000 135 -5.2965 2.00000 136 -5.2965 2.00000 137 -5.0609 2.00000 138 -5.0609 2.00000 139 -4.8240 2.00000 140 -4.8240 2.00000 141 -4.5112 2.00000 142 -4.5112 2.00000 143 -4.3536 2.00000 144 -4.3536 2.00000 145 -4.2874 2.00000 146 -4.2874 2.00000 147 -3.9563 2.00000 148 -3.9563 2.00000 149 -3.7951 2.00000 150 -3.7951 2.00000 151 -3.7475 2.00000 152 -3.7475 2.00000 153 -3.4887 2.00000 154 -3.4887 2.00000 155 -2.4551 2.00000 156 -2.4551 2.00000 157 -2.2291 2.00000 158 -2.2291 2.00000 159 -1.9717 2.00000 160 -1.9717 2.00000 161 -1.0491 0.00000 162 -1.0491 0.00000 163 0.4165 0.00000 164 0.4165 0.00000 165 1.2421 0.00000 166 1.2421 0.00000 167 1.5894 0.00000 168 1.5894 0.00000 169 1.9562 0.00000 170 1.9562 0.00000 171 2.1923 0.00000 172 2.1923 0.00000 173 2.5031 0.00000 174 2.5031 0.00000 175 2.6516 0.00000 176 2.6516 0.00000 177 2.8960 0.00000 178 2.8960 0.00000 179 2.9908 0.00000 180 2.9908 0.00000 181 3.1062 0.00000 182 3.1062 0.00000 183 3.2220 0.00000 184 3.2220 0.00000 185 3.4679 0.00000 186 3.4679 0.00000 187 3.5910 0.00000 188 3.5910 0.00000 189 3.6892 0.00000 190 3.6892 0.00000 191 3.9157 0.00000 192 3.9157 0.00000 193 4.2753 0.00000 194 4.2753 0.00000 195 4.3778 0.00000 196 4.3778 0.00000 197 4.4964 0.00000 198 4.4964 0.00000 199 4.6145 0.00000 200 4.6145 0.00000 201 4.8078 0.00000 202 4.8078 0.00000 203 4.9266 0.00000 204 4.9266 0.00000 205 5.0023 0.00000 206 5.0023 0.00000 207 5.2120 0.00000 208 5.2120 0.00000 209 5.2576 0.00000 210 5.2576 0.00000 211 5.4537 0.00000 212 5.4537 0.00000 213 5.5117 0.00000 214 5.5117 0.00000 215 5.6127 0.00000 216 5.6127 0.00000 217 5.7375 0.00000 218 5.7375 0.00000 219 5.8675 0.00000 220 5.8675 0.00000 221 5.9274 0.00000 222 5.9274 0.00000 223 6.0000 0.00000 224 6.0000 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5426 2.00000 2 -28.5424 2.00000 3 -26.3440 2.00000 4 -26.3417 2.00000 5 -25.6803 2.00000 6 -25.6662 2.00000 7 -25.5863 2.00000 8 -25.5748 2.00000 9 -25.2368 2.00000 10 -25.2176 2.00000 11 -25.1203 2.00000 12 -25.1118 2.00000 13 -24.6980 2.00000 14 -24.6918 2.00000 15 -24.4576 2.00000 16 -24.4555 2.00000 17 -24.4537 2.00000 18 -24.4424 2.00000 19 -24.2230 2.00000 20 -24.2183 2.00000 21 -24.0993 2.00000 22 -24.0952 2.00000 23 -23.3278 2.00000 24 -23.3144 2.00000 25 -23.2123 2.00000 26 -23.2112 2.00000 27 -22.1891 2.00000 28 -22.1865 2.00000 29 -21.8855 2.00000 30 -21.8753 2.00000 31 -21.5901 2.00000 32 -21.5547 2.00000 33 -21.2778 2.00000 34 -21.2225 2.00000 35 -20.3831 2.00000 36 -20.3545 2.00000 37 -20.3154 2.00000 38 -20.3117 2.00000 39 -20.1129 2.00000 40 -20.0639 2.00000 41 -14.7690 2.00000 42 -14.7329 2.00000 43 -14.1951 2.00000 44 -14.1797 2.00000 45 -13.7559 2.00000 46 -13.7433 2.00000 47 -13.4314 2.00000 48 -13.3784 2.00000 49 -13.1008 2.00000 50 -13.0604 2.00000 51 -12.8195 2.00000 52 -12.7688 2.00000 53 -12.5537 2.00000 54 -12.5515 2.00000 55 -11.8725 2.00000 56 -11.7929 2.00000 57 -11.7010 2.00000 58 -11.6752 2.00000 59 -11.4705 2.00000 60 -11.3339 2.00000 61 -11.3194 2.00000 62 -11.1694 2.00000 63 -11.0058 2.00000 64 -10.9326 2.00000 65 -10.8443 2.00000 66 -10.8272 2.00000 67 -10.7866 2.00000 68 -10.6765 2.00000 69 -10.6072 2.00000 70 -10.4385 2.00000 71 -10.2729 2.00000 72 -10.2301 2.00000 73 -10.1081 2.00000 74 -10.1042 2.00000 75 -10.0589 2.00000 76 -10.0017 2.00000 77 -9.9948 2.00000 78 -9.9714 2.00000 79 -9.7152 2.00000 80 -9.7063 2.00000 81 -9.7006 2.00000 82 -9.6673 2.00000 83 -9.5360 2.00000 84 -9.5307 2.00000 85 -9.0873 2.00000 86 -9.0366 2.00000 87 -8.7610 2.00000 88 -8.7555 2.00000 89 -8.6290 2.00000 90 -8.5588 2.00000 91 -8.3937 2.00000 92 -8.3691 2.00000 93 -8.3057 2.00000 94 -8.3018 2.00000 95 -8.2033 2.00000 96 -8.1961 2.00000 97 -8.1311 2.00000 98 -8.1210 2.00000 99 -8.1031 2.00000 100 -8.0691 2.00000 101 -8.0056 2.00000 102 -7.9902 2.00000 103 -7.8958 2.00000 104 -7.8703 2.00000 105 -7.7896 2.00000 106 -7.7767 2.00000 107 -7.6883 2.00000 108 -7.6725 2.00000 109 -7.6169 2.00000 110 -7.5813 2.00000 111 -7.5747 2.00000 112 -7.4952 2.00000 113 -7.4802 2.00000 114 -7.4391 2.00000 115 -7.1998 2.00000 116 -7.0567 2.00000 117 -6.9987 2.00000 118 -6.7790 2.00000 119 -6.7578 2.00000 120 -6.7337 2.00000 121 -6.7083 2.00000 122 -6.6528 2.00000 123 -6.4855 2.00000 124 -6.3986 2.00000 125 -6.3746 2.00000 126 -6.3003 2.00000 127 -6.2896 2.00000 128 -6.2397 2.00000 129 -6.1972 2.00000 130 -6.1897 2.00000 131 -6.0937 2.00000 132 -6.0915 2.00000 133 -5.4625 2.00000 134 -5.3724 2.00000 135 -5.3158 2.00000 136 -5.2322 2.00000 137 -5.0488 2.00000 138 -5.0085 2.00000 139 -4.8726 2.00000 140 -4.8456 2.00000 141 -4.5572 2.00000 142 -4.4560 2.00000 143 -4.4217 2.00000 144 -4.3524 2.00000 145 -4.2790 2.00000 146 -4.2581 2.00000 147 -3.9646 2.00000 148 -3.9550 2.00000 149 -3.8427 2.00000 150 -3.7696 2.00000 151 -3.7432 2.00000 152 -3.7358 2.00000 153 -3.4975 2.00000 154 -3.4555 2.00000 155 -2.4742 2.00000 156 -2.4355 2.00000 157 -2.2628 2.00000 158 -2.1850 2.00000 159 -1.9818 2.00000 160 -1.9612 2.00000 161 -0.8395 0.00000 162 -0.7324 0.00000 163 0.2653 0.00000 164 0.3218 0.00000 165 0.9930 0.00000 166 1.0667 0.00000 167 1.5283 0.00000 168 1.7104 0.00000 169 2.0619 0.00000 170 2.1028 0.00000 171 2.2577 0.00000 172 2.2886 0.00000 173 2.4421 0.00000 174 2.5716 0.00000 175 2.6779 0.00000 176 2.6900 0.00000 177 2.8075 0.00000 178 2.9247 0.00000 179 3.0261 0.00000 180 3.1136 0.00000 181 3.1327 0.00000 182 3.1657 0.00000 183 3.2653 0.00000 184 3.2657 0.00000 185 3.3408 0.00000 186 3.4605 0.00000 187 3.5498 0.00000 188 3.5893 0.00000 189 3.6867 0.00000 190 3.7113 0.00000 191 3.9362 0.00000 192 3.9491 0.00000 193 4.1636 0.00000 194 4.1682 0.00000 195 4.3148 0.00000 196 4.4025 0.00000 197 4.5196 0.00000 198 4.5308 0.00000 199 4.6801 0.00000 200 4.6810 0.00000 201 4.7967 0.00000 202 4.8460 0.00000 203 4.8715 0.00000 204 4.9680 0.00000 205 4.9754 0.00000 206 5.0115 0.00000 207 5.0674 0.00000 208 5.1839 0.00000 209 5.2241 0.00000 210 5.3521 0.00000 211 5.4017 0.00000 212 5.4725 0.00000 213 5.6041 0.00000 214 5.6064 0.00000 215 5.6458 0.00000 216 5.6500 0.00000 217 5.6992 0.00000 218 5.7145 0.00000 219 5.7572 0.00000 220 5.8386 0.00000 221 5.8690 0.00000 222 5.9041 0.00000 223 5.9392 0.00000 224 5.9906 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.010 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.004 -0.006 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.001 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.004 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288950 Edisp (eV): -5.33513 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79279.70576 79714.78754-86231.15733 -392.15340 378.23404 329.75347 Hartree 84069.69977 84404.81711-78461.46473 -206.11414 182.97517 192.27902 E(xc) -1470.74184 -1470.03659 -1473.63057 -0.94845 1.03849 0.89880 Local ************************160329.67819 563.36705 -522.19794 -494.54244 n-local -843.09556 -834.90640 -857.14780 -2.55737 0.75947 1.02782 augment 207.62597 208.36536 219.77073 2.23656 -2.54304 -1.67916 Kinetic 6076.59326 6073.16192 6263.81728 36.68437 -38.14697 -28.54328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77411 -6.58737 -5.91756 0.10328 -0.08314 -0.00672 ------------------------------------------------------------------------------------- Total 3.34102 0.31483 -3.31314 0.61790 0.03607 -0.81249 in kB 2.88397 0.27177 -2.85991 0.53337 0.03113 -0.70134 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+01 0.470E+00 0.147E+03 -.282E+01 -.112E+00 -.148E+03 -.726E+00 -.388E+00 0.140E+01 0.642E-04 -.220E-03 -.698E-03 0.355E+01 0.470E+00 0.147E+03 -.282E+01 -.112E+00 -.148E+03 -.726E+00 -.388E+00 0.140E+01 0.642E-04 -.220E-03 -.698E-03 -.104E+01 0.982E+00 -.281E+03 0.816E+00 -.162E+01 0.280E+03 0.232E+00 0.620E+00 0.108E+01 -.416E-03 0.577E-04 -.416E-03 -.104E+01 0.982E+00 -.281E+03 0.816E+00 -.162E+01 0.280E+03 0.232E+00 0.620E+00 0.108E+01 -.416E-03 0.577E-04 -.416E-03 -.717E+01 -.524E+01 -.292E+03 0.602E+01 0.680E+01 0.286E+03 0.116E+01 -.152E+01 0.586E+01 0.308E-02 -.233E-03 0.246E-02 0.432E+01 0.286E+01 0.994E+03 -.551E+01 -.576E+01 -.100E+04 0.115E+01 0.294E+01 0.598E+01 -.317E-02 -.839E-04 -.435E-02 -.717E+01 -.524E+01 -.292E+03 0.602E+01 0.680E+01 0.286E+03 0.116E+01 -.152E+01 0.586E+01 0.308E-02 -.233E-03 0.246E-02 0.432E+01 0.286E+01 0.994E+03 -.551E+01 -.576E+01 -.100E+04 0.115E+01 0.294E+01 0.598E+01 -.317E-02 -.839E-04 -.435E-02 -.187E+03 0.113E+03 -.185E+03 0.223E+03 -.135E+03 0.175E+03 -.357E+02 0.223E+02 0.961E+01 -.273E-02 0.200E-02 0.408E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.195E+02 0.211E-02 -.925E-03 -.364E-02 -.187E+03 0.113E+03 -.185E+03 0.223E+03 -.135E+03 0.175E+03 -.357E+02 0.223E+02 0.961E+01 -.273E-02 0.200E-02 0.408E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.195E+02 0.211E-02 -.925E-03 -.364E-02 -.105E+02 -.852E+02 -.869E+03 0.119E+02 0.956E+02 0.900E+03 -.141E+01 -.104E+02 -.306E+02 -.504E-03 -.134E-03 -.606E-03 -.178E+02 0.235E+03 0.125E+04 0.214E+02 -.277E+03 -.128E+04 -.352E+01 0.423E+02 0.327E+02 0.624E-02 -.304E-02 0.860E-04 -.105E+02 -.852E+02 -.869E+03 0.119E+02 0.956E+02 0.900E+03 -.141E+01 -.104E+02 -.306E+02 -.504E-03 -.134E-03 -.606E-03 -.178E+02 0.235E+03 0.125E+04 0.214E+02 -.277E+03 -.128E+04 -.352E+01 0.423E+02 0.327E+02 0.624E-02 -.304E-02 0.860E-04 0.653E+00 -.207E+03 0.252E+02 -.135E+01 0.249E+03 -.551E+02 0.684E+00 -.415E+02 0.299E+02 0.209E-02 0.262E-02 0.206E-02 0.618E+02 0.993E+02 0.478E+03 -.669E+02 -.113E+03 -.449E+03 0.509E+01 0.133E+02 -.296E+02 0.221E-02 -.343E-03 -.155E-02 0.653E+00 -.207E+03 0.252E+02 -.135E+01 0.249E+03 -.551E+02 0.684E+00 -.415E+02 0.299E+02 0.209E-02 0.262E-02 0.206E-02 0.618E+02 0.993E+02 0.478E+03 -.669E+02 -.113E+03 -.449E+03 0.509E+01 0.133E+02 -.296E+02 0.221E-02 -.343E-03 -.155E-02 0.177E+03 0.141E+03 -.225E+03 -.211E+03 -.167E+03 0.216E+03 0.346E+02 0.262E+02 0.899E+01 -.344E-02 -.135E-03 -.120E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.719E+01 0.569E-02 0.270E-03 -.100E-02 0.177E+03 0.141E+03 -.225E+03 -.211E+03 -.167E+03 0.216E+03 0.346E+02 0.262E+02 0.899E+01 -.344E-02 -.135E-03 -.120E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.719E+01 0.569E-02 0.270E-03 -.100E-02 -.110E+02 -.168E+02 0.201E+03 -.146E+01 0.108E+02 -.237E+03 0.125E+02 0.598E+01 0.361E+02 0.535E-02 -.947E-03 0.108E-03 0.194E+02 0.296E+02 0.601E+03 -.105E+02 -.411E+02 -.574E+03 -.885E+01 0.114E+02 -.269E+02 0.577E-02 -.409E-02 -.341E-02 -.110E+02 -.168E+02 0.201E+03 -.146E+01 0.108E+02 -.237E+03 0.125E+02 0.598E+01 0.361E+02 0.535E-02 -.947E-03 0.108E-03 0.194E+02 0.296E+02 0.601E+03 -.105E+02 -.411E+02 -.574E+03 -.885E+01 0.114E+02 -.269E+02 0.577E-02 -.409E-02 -.341E-02 -.331E+02 0.399E+02 0.937E+02 0.683E+02 -.515E+02 -.732E+02 -.352E+02 0.116E+02 -.204E+02 0.303E-02 -.554E-02 0.190E-02 0.472E+02 -.549E+02 0.746E+03 -.710E+02 0.631E+02 -.736E+03 0.238E+02 -.823E+01 -.103E+02 0.206E-02 0.257E-02 -.465E-02 -.331E+02 0.399E+02 0.937E+02 0.683E+02 -.515E+02 -.732E+02 -.352E+02 0.116E+02 -.204E+02 0.303E-02 -.554E-02 0.190E-02 0.472E+02 -.549E+02 0.746E+03 -.710E+02 0.631E+02 -.736E+03 0.238E+02 -.823E+01 -.103E+02 0.206E-02 0.257E-02 -.465E-02 0.532E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.106E+02 -.298E+02 0.484E-02 0.239E-02 -.401E-03 -.568E+02 -.106E+02 0.513E+03 0.426E+02 -.265E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.303E-02 0.703E-03 -.334E-03 0.532E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.147E+03 0.212E+02 -.106E+02 -.298E+02 0.484E-02 0.239E-02 -.401E-03 -.568E+02 -.106E+02 0.513E+03 0.426E+02 -.265E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.303E-02 0.703E-03 -.334E-03 0.179E+01 -.701E+01 -.765E+03 -.192E+02 0.887E+01 0.793E+03 0.174E+02 -.186E+01 -.283E+02 -.246E-02 0.306E-02 -.214E-02 0.360E+02 0.533E+01 -.109E+04 -.572E+02 0.102E+02 0.112E+04 0.212E+02 -.156E+02 -.285E+02 -.551E-02 -.315E-02 -.259E-02 0.179E+01 -.701E+01 -.765E+03 -.192E+02 0.887E+01 0.793E+03 0.174E+02 -.186E+01 -.283E+02 -.246E-02 0.306E-02 -.214E-02 0.360E+02 0.533E+01 -.109E+04 -.572E+02 0.102E+02 0.112E+04 0.212E+02 -.156E+02 -.285E+02 -.551E-02 -.315E-02 -.259E-02 0.177E+01 0.212E-01 -.779E+03 0.150E+02 0.275E+01 0.806E+03 -.168E+02 -.277E+01 -.268E+02 -.221E-02 -.762E-03 -.139E-02 -.344E+02 0.971E+01 -.108E+04 0.560E+02 0.800E+01 0.111E+04 -.216E+02 -.177E+02 -.266E+02 -.230E-02 -.367E-03 -.271E-02 0.177E+01 0.212E-01 -.779E+03 0.150E+02 0.275E+01 0.806E+03 -.168E+02 -.277E+01 -.268E+02 -.221E-02 -.762E-03 -.139E-02 -.344E+02 0.971E+01 -.108E+04 0.560E+02 0.800E+01 0.111E+04 -.216E+02 -.177E+02 -.266E+02 -.230E-02 -.367E-03 -.271E-02 -.365E+02 -.228E+02 -.111E+04 0.658E+02 0.215E+02 0.108E+04 -.293E+02 0.129E+01 0.301E+02 -.978E-02 0.469E-02 -.559E-02 0.465E+01 -.750E+01 -.396E+03 -.333E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.357E-02 0.588E-03 0.665E-03 -.365E+02 -.228E+02 -.111E+04 0.658E+02 0.215E+02 0.108E+04 -.293E+02 0.129E+01 0.301E+02 -.978E-02 0.469E-02 -.559E-02 0.465E+01 -.750E+01 -.396E+03 -.333E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.357E-02 0.588E-03 0.665E-03 0.127E+02 -.532E+02 -.235E+02 -.148E+02 0.596E+02 0.285E+02 0.212E+01 -.635E+01 -.499E+01 0.168E-03 0.360E-04 0.247E-03 0.198E+01 0.122E+02 0.173E+03 -.249E+00 -.151E+02 -.177E+03 -.174E+01 0.284E+01 0.439E+01 0.205E-03 -.206E-03 -.680E-03 0.127E+02 -.532E+02 -.235E+02 -.148E+02 0.596E+02 0.285E+02 0.212E+01 -.635E+01 -.499E+01 0.168E-03 0.360E-04 0.247E-03 0.198E+01 0.122E+02 0.173E+03 -.249E+00 -.151E+02 -.177E+03 -.174E+01 0.284E+01 0.439E+01 0.205E-03 -.206E-03 -.680E-03 -.478E+02 0.297E+02 -.756E+01 0.538E+02 -.341E+02 0.111E+02 -.598E+01 0.436E+01 -.359E+01 -.166E-03 0.146E-03 -.812E-04 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.538E+01 -.510E+01 0.244E+01 -.962E-04 0.655E-04 -.724E-03 -.478E+02 0.297E+02 -.756E+01 0.538E+02 -.341E+02 0.111E+02 -.598E+01 0.436E+01 -.359E+01 -.166E-03 0.146E-03 -.812E-04 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.538E+01 -.510E+01 0.244E+01 -.962E-04 0.655E-04 -.724E-03 0.567E+02 0.489E+02 0.614E+02 -.626E+02 -.537E+02 -.646E+02 0.595E+01 0.480E+01 0.328E+01 -.522E-04 -.469E-03 -.116E-03 -.353E+02 -.233E+02 0.113E+03 0.415E+02 0.271E+02 -.112E+03 -.616E+01 -.379E+01 -.460E+00 -.204E-03 -.689E-04 -.649E-03 0.567E+02 0.489E+02 0.614E+02 -.626E+02 -.537E+02 -.646E+02 0.595E+01 0.480E+01 0.328E+01 -.522E-04 -.469E-03 -.116E-03 -.353E+02 -.233E+02 0.113E+03 0.415E+02 0.271E+02 -.112E+03 -.616E+01 -.379E+01 -.460E+00 -.204E-03 -.689E-04 -.649E-03 0.258E+02 -.603E+02 0.214E+02 -.287E+02 0.677E+02 -.218E+02 0.282E+01 -.748E+01 0.458E+00 -.804E-04 0.377E-03 0.996E-04 -.997E+01 0.238E+02 0.191E+03 0.107E+02 -.293E+02 -.196E+03 -.720E+00 0.559E+01 0.465E+01 0.320E-04 0.297E-03 -.604E-03 0.258E+02 -.603E+02 0.214E+02 -.287E+02 0.677E+02 -.218E+02 0.282E+01 -.748E+01 0.458E+00 -.804E-04 0.377E-03 0.996E-04 -.997E+01 0.238E+02 0.191E+03 0.107E+02 -.293E+02 -.196E+03 -.720E+00 0.559E+01 0.465E+01 0.320E-04 0.297E-03 -.604E-03 -.693E+02 -.164E+02 0.712E+02 0.767E+02 0.174E+02 -.739E+02 -.742E+01 -.990E+00 0.279E+01 -.240E-03 0.134E-03 -.101E-03 -.348E+00 -.281E+01 0.160E+03 -.285E+01 0.335E+01 -.164E+03 0.321E+01 -.538E+00 0.458E+01 -.823E-04 0.902E-04 -.713E-03 -.693E+02 -.164E+02 0.712E+02 0.767E+02 0.174E+02 -.739E+02 -.742E+01 -.990E+00 0.279E+01 -.240E-03 0.134E-03 -.101E-03 -.348E+00 -.281E+01 0.160E+03 -.285E+01 0.335E+01 -.164E+03 0.321E+01 -.538E+00 0.458E+01 -.823E-04 0.902E-04 -.713E-03 0.293E+02 0.274E+02 0.814E+02 -.314E+02 -.313E+02 -.851E+02 0.212E+01 0.389E+01 0.374E+01 0.105E-04 0.831E-04 -.477E-03 -.604E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.392E+01 0.162E+01 0.247E-03 0.126E-03 -.410E-03 0.293E+02 0.274E+02 0.814E+02 -.314E+02 -.313E+02 -.851E+02 0.212E+01 0.389E+01 0.374E+01 0.105E-04 0.831E-04 -.477E-03 -.604E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.392E+01 0.162E+01 0.247E-03 0.126E-03 -.410E-03 0.296E+01 -.208E+02 -.412E+02 -.414E+01 0.251E+02 0.354E+02 0.119E+01 -.426E+01 0.571E+01 -.959E-04 0.206E-03 0.208E-03 0.162E+02 0.613E+02 -.146E+03 -.165E+02 -.684E+02 0.143E+03 0.288E+00 0.707E+01 0.269E+01 -.140E-03 -.349E-03 -.316E-03 0.296E+01 -.208E+02 -.412E+02 -.414E+01 0.251E+02 0.354E+02 0.119E+01 -.426E+01 0.571E+01 -.959E-04 0.206E-03 0.208E-03 0.162E+02 0.613E+02 -.146E+03 -.165E+02 -.684E+02 0.143E+03 0.288E+00 0.707E+01 0.269E+01 -.140E-03 -.349E-03 -.316E-03 -.487E+02 0.140E+02 -.105E+03 0.550E+02 -.180E+02 0.104E+03 -.619E+01 0.401E+01 0.140E+01 0.232E-03 0.269E-04 -.106E-03 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.634E+01 -.255E+01 0.304E+01 0.396E-03 -.294E-04 -.470E-03 -.487E+02 0.140E+02 -.105E+03 0.550E+02 -.180E+02 0.104E+03 -.619E+01 0.401E+01 0.140E+01 0.232E-03 0.269E-04 -.106E-03 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.634E+01 -.255E+01 0.304E+01 0.396E-03 -.294E-04 -.470E-03 0.476E+02 0.155E+02 -.106E+03 -.537E+02 -.195E+02 0.104E+03 0.601E+01 0.402E+01 0.147E+01 0.299E-03 0.132E-03 0.126E-03 0.510E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.143E+03 0.643E+01 -.231E+01 0.320E+01 0.168E-03 -.123E-03 -.166E-03 0.476E+02 0.155E+02 -.106E+03 -.537E+02 -.195E+02 0.104E+03 0.601E+01 0.402E+01 0.147E+01 0.299E-03 0.132E-03 0.126E-03 0.510E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.143E+03 0.643E+01 -.231E+01 0.320E+01 0.168E-03 -.123E-03 -.166E-03 -.314E+01 -.140E+02 -.457E+02 0.425E+01 0.178E+02 0.403E+02 -.114E+01 -.380E+01 0.534E+01 -.127E-03 -.410E-03 0.542E-03 -.134E+02 0.661E+02 -.154E+03 0.136E+02 -.736E+02 0.152E+03 -.111E+00 0.749E+01 0.202E+01 -.151E-03 0.259E-03 -.311E-03 -.314E+01 -.140E+02 -.457E+02 0.425E+01 0.178E+02 0.403E+02 -.114E+01 -.380E+01 0.534E+01 -.127E-03 -.410E-03 0.542E-03 -.134E+02 0.661E+02 -.154E+03 0.136E+02 -.736E+02 0.152E+03 -.111E+00 0.749E+01 0.202E+01 -.151E-03 0.259E-03 -.311E-03 0.512E+02 -.636E+02 -.202E+03 -.564E+02 0.701E+02 0.204E+03 0.528E+01 -.645E+01 -.123E+01 -.820E-05 -.321E-03 -.710E-03 0.389E+02 0.113E+02 -.312E+01 -.456E+02 -.129E+02 -.991E+00 0.666E+01 0.160E+01 0.408E+01 -.642E-04 0.655E-04 0.441E-03 0.512E+02 -.636E+02 -.202E+03 -.564E+02 0.701E+02 0.204E+03 0.528E+01 -.645E+01 -.123E+01 -.820E-05 -.321E-03 -.710E-03 0.389E+02 0.113E+02 -.312E+01 -.456E+02 -.129E+02 -.991E+00 0.666E+01 0.160E+01 0.408E+01 -.642E-04 0.655E-04 0.441E-03 0.532E+01 0.507E+02 -.249E+03 -.588E+01 -.562E+02 0.255E+03 0.543E+00 0.547E+01 -.642E+01 -.292E-03 0.734E-04 -.606E-03 -.334E+02 0.216E+02 -.553E+01 0.397E+02 -.242E+02 0.159E+01 -.633E+01 0.264E+01 0.391E+01 -.148E-03 0.121E-04 0.263E-03 0.532E+01 0.507E+02 -.249E+03 -.588E+01 -.562E+02 0.255E+03 0.543E+00 0.547E+01 -.642E+01 -.292E-03 0.734E-04 -.606E-03 -.334E+02 0.216E+02 -.553E+01 0.397E+02 -.242E+02 0.159E+01 -.633E+01 0.264E+01 0.391E+01 -.148E-03 0.121E-04 0.263E-03 ----------------------------------------------------------------------------------------------- 0.564E+01 0.276E+02 0.153E+03 0.327E-12 0.711E-13 0.540E-11 -.565E+01 -.276E+02 -.153E+03 0.186E-01 -.174E-02 -.613E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15755 -0.15288 15.14403 0.005547 -0.017417 -0.008396 3.44769 4.79741 15.14403 0.005547 -0.017417 -0.008396 6.89971 9.14127 21.21946 -0.000164 -0.023114 -0.006168 3.29448 4.19098 21.21946 -0.000164 -0.023114 -0.006168 3.21750 8.19652 19.01015 0.018812 0.037734 -0.007050 3.89734 1.49936 12.65120 -0.039524 0.032816 -0.003741 6.82273 3.24623 19.01015 0.018812 0.037734 -0.007050 0.29211 6.44965 12.65120 -0.039524 0.032816 -0.003741 0.84954 2.44609 18.79678 0.009995 -0.002214 -0.003436 6.40145 7.37766 12.31055 0.049500 -0.035250 0.027781 4.45478 7.39639 18.79678 0.009995 -0.002214 -0.003436 2.79621 2.42737 12.31055 0.049500 -0.035250 0.027781 3.28543 8.72432 20.49007 -0.012210 -0.006850 0.004191 3.99738 0.33438 11.80611 0.006090 0.015156 0.020921 6.89066 3.77402 20.49007 -0.012210 -0.006850 0.004191 0.39215 5.28467 11.80611 0.006090 0.015156 0.020921 3.12089 9.36364 18.16178 -0.001786 -0.012954 -0.013557 3.64130 0.99238 14.12307 -0.002022 0.011493 -0.017681 6.72612 4.41334 18.16178 -0.001786 -0.012954 -0.013557 0.03606 5.94267 14.12307 -0.002022 0.011493 -0.017681 2.04363 7.29819 18.91805 -0.013041 -0.016459 -0.001737 5.19391 2.27625 12.73184 -0.009837 -0.015252 -0.013345 5.64887 2.34790 18.91805 -0.013041 -0.016459 -0.001737 1.58868 7.22654 12.73184 -0.009837 -0.015252 -0.013345 1.16958 0.62746 16.57594 0.014963 -0.019667 -0.002852 5.48442 8.75909 14.21380 0.033305 -0.024272 -0.038308 4.77481 5.57776 16.57594 0.014963 -0.019667 -0.002852 1.87919 3.80879 14.21380 0.033305 -0.024272 -0.038308 1.90144 5.09329 16.65474 -0.028929 0.023475 -0.012220 4.94265 4.62681 13.86228 -0.009682 -0.011443 -0.008771 5.50667 0.14299 16.65474 -0.028929 0.023475 -0.012220 1.33741 9.57711 13.86228 -0.009682 -0.011443 -0.008771 0.57481 7.73702 15.88441 -0.007813 -0.033905 -0.002653 6.74026 1.87523 14.68821 0.011490 0.006617 0.003362 4.18005 2.78673 15.88441 -0.007813 -0.033905 -0.002653 3.13503 6.82553 14.68821 0.011490 0.006617 0.003362 1.23354 0.57934 20.66176 -0.018492 -0.014999 0.017048 1.19617 7.86490 21.98940 0.011834 -0.002882 -0.017139 4.83878 5.52963 20.66176 -0.018492 -0.014999 0.017048 4.80141 2.91461 21.98940 0.011834 -0.002882 -0.017139 1.72069 5.50869 20.72800 -0.005798 -0.017981 -0.002986 1.79634 2.92153 21.97229 -0.014591 -0.015165 -0.003558 5.32593 0.55840 20.72800 -0.005798 -0.017981 -0.002986 5.40157 7.87182 21.97229 -0.014591 -0.015165 -0.003558 3.33787 5.15522 23.13481 0.003824 -0.012227 0.005905 3.27104 3.39678 19.38091 0.011154 0.001426 0.007779 6.94311 0.20493 23.13481 0.003824 -0.012227 0.005905 6.87628 8.34708 19.38091 0.011154 0.001426 0.007779 0.93448 1.35763 17.17493 0.004573 0.009537 0.008316 5.82369 8.22005 13.38069 -0.006390 0.012862 0.031723 4.53972 6.30793 17.17493 0.004573 0.009537 0.008316 2.21846 3.26976 13.38069 -0.006390 0.012862 0.031723 1.87586 0.12116 17.02403 -0.000913 0.007715 -0.017749 4.80800 9.40933 13.89594 -0.003820 0.002967 -0.002471 5.48109 5.07145 17.02403 -0.000913 0.007715 -0.017749 1.20277 4.45903 13.89594 -0.003820 0.002967 -0.002471 1.19093 4.54556 16.26811 0.007615 0.008882 -0.003999 5.80048 5.13917 13.91896 -0.003282 0.003236 0.006934 4.79617 9.49586 16.26811 0.007615 0.008882 -0.003999 2.19524 0.18888 13.91896 -0.003282 0.003236 0.006934 1.53851 6.00777 16.58754 0.005505 -0.023842 0.006644 5.05589 3.85393 13.23532 -0.009250 0.015168 0.021141 5.14374 1.05748 16.58754 0.005505 -0.023842 0.006644 1.45066 8.80423 13.23532 -0.009250 0.015168 0.021141 1.49000 7.85465 15.53647 0.004103 -0.000199 -0.000066 6.14432 1.98753 13.83716 -0.006837 -0.003012 0.000360 5.09524 2.90436 15.53647 0.004103 -0.000199 -0.000066 2.53908 6.93783 13.83716 -0.006837 -0.003012 0.000360 0.22366 7.03719 15.19333 0.019796 0.023120 0.008661 0.36318 2.35424 14.48023 0.013546 -0.003163 0.005611 3.82890 2.08689 15.19333 0.019796 0.023120 0.008661 3.96841 7.30454 14.48023 0.013546 -0.003163 0.005611 1.07568 1.16861 19.86204 0.002724 0.032199 -0.014662 1.16724 6.93928 21.62291 -0.017658 0.014845 0.005257 4.68091 6.11890 19.86204 0.002724 0.032199 -0.014662 4.77248 1.98898 21.62291 -0.017658 0.014845 0.005257 2.05148 0.04662 20.46253 0.008352 0.002328 0.013856 2.04041 8.19500 21.57083 -0.009284 -0.013356 -0.006495 5.65672 4.99692 20.46253 0.008352 0.002328 0.013856 5.64565 3.24470 21.57083 -0.009284 -0.013356 -0.006495 0.91019 4.96297 20.51851 0.005373 0.001837 0.013632 0.95058 3.21815 21.53814 0.006168 -0.008358 0.011865 4.51543 0.01267 20.51851 0.005373 0.001837 0.013632 4.55582 8.16844 21.53814 0.006168 -0.008358 0.011865 1.88673 6.09492 19.91076 -0.005814 0.015717 -0.001098 1.80635 1.96805 21.70018 0.007159 0.028487 0.000713 5.49197 1.14462 19.91076 -0.005814 0.015717 -0.001098 5.41159 6.91834 21.70018 0.007159 0.028487 0.000713 2.71572 5.88595 23.29785 -0.010781 0.011375 -0.009991 2.45253 3.19096 18.87251 -0.014398 0.003317 0.004161 6.32096 0.93565 23.29785 -0.010781 0.011375 -0.009991 6.05777 8.14126 18.87251 -0.014398 0.003317 0.004161 -0.35252 -0.40964 23.88409 -0.014472 0.009923 -0.012229 0.45280 8.01140 18.88779 0.005362 0.001748 0.006498 3.25271 4.54066 23.88409 -0.014472 0.009923 -0.012229 4.05804 3.06111 18.88779 0.005362 0.001748 0.006498 ----------------------------------------------------------------------------------- total drift: 0.002055 -0.000895 -0.001441 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8092952695 eV energy without entropy= -504.8092952695 energy(sigma->0) = -504.80929527 d Force = 0.1644823E-02[ 0.950E-03, 0.234E-02] d Energy = 0.1670780E-02-0.260E-04 d Force =-0.2346853E+02[-0.235E+02,-0.235E+02] d Ewald =-0.2346853E+02-0.517E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001671 1 .order -0.001645 -0.002339 -0.000950 (g-gl).g = 0.744E-02 g.g = 0.707E-02 gl.gl = 0.836E-02 g(Force) = 0.707E-02 g(Stress)= 0.000E+00 ortho = 0.167E-03 gamma = 0.89031 trial = 0.32393 opt step = 0.54556 (harmonic = 0.54556) maximal distance =0.00988854 next E = -504.809594 (d E = -0.00197) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2131051E-02 (-0.8933460E-01) number of electron 320.0000004 magnetization augmentation part 24.2833042 magnetization free energy = -0.499472023164E+03 energy without entropy= -0.499472023164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1797579E-02 (-0.1973739E-02) number of electron 320.0000004 magnetization augmentation part 24.2835446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.499473820744E+03 energy without entropy= -0.499473820744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1072068E-03 (-0.4552665E-04) number of electron 320.0000004 magnetization augmentation part 24.2837491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 0.9249 1.8600 free energy = -0.499473713537E+03 energy without entropy= -0.499473713537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2066576E-05 (-0.3463742E-04) number of electron 320.0000004 magnetization augmentation part 24.2835393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.1475 0.9974 0.9974 free energy = -0.499473711470E+03 energy without entropy= -0.499473711470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5243710E-06 (-0.7622577E-05) number of electron 320.0000004 magnetization augmentation part 24.2835393 magnetization free energy = -0.499473711995E+03 energy without entropy= -0.499473711995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6398 2 -41.6398 3 -44.6478 4 -44.6478 5-100.0980 6 -96.0665 7-100.0980 8 -96.0665 9 -79.8625 10 -75.7218 11 -79.8625 12 -75.7218 13 -80.2024 14 -75.3457 15 -80.2024 16 -75.3457 17 -79.4242 18 -76.1894 19 -79.4242 20 -76.1894 21 -79.7898 22 -75.9778 23 -79.7898 24 -75.9778 25 -78.5444 26 -77.1130 27 -78.5444 28 -77.1130 29 -78.5084 30 -76.6400 31 -78.5084 32 -76.6400 33 -77.5594 34 -77.3179 35 -77.5594 36 -77.3179 37 -80.7903 38 -80.7415 39 -80.7903 40 -80.7415 41 -80.7376 42 -80.5778 43 -80.7376 44 -80.5778 45 -81.6488 46 -79.9060 47 -81.6488 48 -79.9060 49 -42.4966 50 -39.3656 51 -42.4966 52 -39.3656 53 -42.3053 54 -40.5715 55 -42.3053 56 -40.5715 57 -42.3277 58 -39.8579 59 -42.3277 60 -39.8579 61 -42.0396 62 -39.7745 63 -42.0396 64 -39.7745 65 -41.3883 66 -39.6860 67 -41.3883 68 -39.6860 69 -40.0215 70 -41.0553 71 -40.0215 72 -41.0553 73 -43.8064 74 -44.1633 75 -43.8064 76 -44.1633 77 -44.1542 78 -44.1456 79 -44.1542 80 -44.1456 81 -44.0672 82 -44.0562 83 -44.0672 84 -44.0562 85 -43.4957 86 -44.0665 87 -43.4957 88 -44.0665 89 -45.4744 90 -43.3085 91 -45.4744 92 -43.3085 93 -45.4747 94 -43.2484 95 -45.4747 96 -43.2484 E-fermi : -1.7132 XC(G=0): -4.2243 alpha+bet : -3.1374 Fermi energy: -1.7132325329 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5523 2.00000 2 -28.5340 2.00000 3 -26.3467 2.00000 4 -26.3367 2.00000 5 -25.7373 2.00000 6 -25.6419 2.00000 7 -25.5536 2.00000 8 -25.4659 2.00000 9 -25.4314 2.00000 10 -25.2022 2.00000 11 -25.0877 2.00000 12 -25.0371 2.00000 13 -24.6374 2.00000 14 -24.6273 2.00000 15 -24.4663 2.00000 16 -24.4443 2.00000 17 -24.4160 2.00000 18 -24.3935 2.00000 19 -24.3455 2.00000 20 -24.3284 2.00000 21 -24.1597 2.00000 22 -24.0659 2.00000 23 -23.3300 2.00000 24 -23.3029 2.00000 25 -23.2122 2.00000 26 -23.2074 2.00000 27 -22.1903 2.00000 28 -22.1893 2.00000 29 -21.8471 2.00000 30 -21.8422 2.00000 31 -21.6444 2.00000 32 -21.5634 2.00000 33 -21.3093 2.00000 34 -21.1988 2.00000 35 -20.4065 2.00000 36 -20.3471 2.00000 37 -20.3163 2.00000 38 -20.2835 2.00000 39 -20.1292 2.00000 40 -20.0534 2.00000 41 -14.8483 2.00000 42 -14.4611 2.00000 43 -14.1985 2.00000 44 -14.1741 2.00000 45 -13.8747 2.00000 46 -13.7546 2.00000 47 -13.4960 2.00000 48 -13.1572 2.00000 49 -12.9644 2.00000 50 -12.8440 2.00000 51 -12.8365 2.00000 52 -12.8357 2.00000 53 -12.6173 2.00000 54 -12.5850 2.00000 55 -12.0609 2.00000 56 -11.8655 2.00000 57 -11.8090 2.00000 58 -11.6576 2.00000 59 -11.6087 2.00000 60 -11.3347 2.00000 61 -11.3138 2.00000 62 -11.2382 2.00000 63 -11.0720 2.00000 64 -10.9304 2.00000 65 -10.8368 2.00000 66 -10.7320 2.00000 67 -10.7263 2.00000 68 -10.7108 2.00000 69 -10.5969 2.00000 70 -10.5027 2.00000 71 -10.4016 2.00000 72 -10.2738 2.00000 73 -10.2024 2.00000 74 -10.0686 2.00000 75 -10.0464 2.00000 76 -10.0451 2.00000 77 -9.9944 2.00000 78 -9.7794 2.00000 79 -9.7584 2.00000 80 -9.7412 2.00000 81 -9.7261 2.00000 82 -9.6364 2.00000 83 -9.6032 2.00000 84 -9.4808 2.00000 85 -9.1790 2.00000 86 -8.8911 2.00000 87 -8.7481 2.00000 88 -8.6835 2.00000 89 -8.5337 2.00000 90 -8.4860 2.00000 91 -8.4829 2.00000 92 -8.3766 2.00000 93 -8.3694 2.00000 94 -8.3202 2.00000 95 -8.2328 2.00000 96 -8.2088 2.00000 97 -8.1144 2.00000 98 -8.1136 2.00000 99 -7.9964 2.00000 100 -7.9817 2.00000 101 -7.9234 2.00000 102 -7.9227 2.00000 103 -7.9132 2.00000 104 -7.8620 2.00000 105 -7.8484 2.00000 106 -7.8377 2.00000 107 -7.7769 2.00000 108 -7.7571 2.00000 109 -7.7353 2.00000 110 -7.5437 2.00000 111 -7.5398 2.00000 112 -7.5067 2.00000 113 -7.4772 2.00000 114 -7.3278 2.00000 115 -7.1712 2.00000 116 -6.9661 2.00000 117 -6.8075 2.00000 118 -6.8037 2.00000 119 -6.7984 2.00000 120 -6.7505 2.00000 121 -6.7145 2.00000 122 -6.6819 2.00000 123 -6.5192 2.00000 124 -6.5155 2.00000 125 -6.3528 2.00000 126 -6.3393 2.00000 127 -6.2556 2.00000 128 -6.2444 2.00000 129 -6.1957 2.00000 130 -6.0745 2.00000 131 -6.0553 2.00000 132 -5.9971 2.00000 133 -5.4009 2.00000 134 -5.3579 2.00000 135 -5.3555 2.00000 136 -5.2413 2.00000 137 -5.0834 2.00000 138 -5.0183 2.00000 139 -4.8870 2.00000 140 -4.7745 2.00000 141 -4.5354 2.00000 142 -4.5083 2.00000 143 -4.4561 2.00000 144 -4.3017 2.00000 145 -4.2856 2.00000 146 -4.1861 2.00000 147 -3.9552 2.00000 148 -3.9307 2.00000 149 -3.8296 2.00000 150 -3.8258 2.00000 151 -3.7276 2.00000 152 -3.7069 2.00000 153 -3.5546 2.00000 154 -3.4349 2.00000 155 -2.4917 2.00000 156 -2.4353 2.00000 157 -2.2836 2.00000 158 -2.1783 2.00000 159 -1.9816 2.00000 160 -1.9570 2.00000 161 -1.4800 0.00000 162 -0.2483 0.00000 163 0.0147 0.00000 164 0.4053 0.00000 165 1.0231 0.00000 166 1.2544 0.00000 167 1.5876 0.00000 168 1.8418 0.00000 169 1.9576 0.00000 170 1.9858 0.00000 171 2.0095 0.00000 172 2.2948 0.00000 173 2.4647 0.00000 174 2.4806 0.00000 175 2.6699 0.00000 176 2.7636 0.00000 177 2.8874 0.00000 178 2.9275 0.00000 179 2.9708 0.00000 180 3.0050 0.00000 181 3.0273 0.00000 182 3.1799 0.00000 183 3.2356 0.00000 184 3.3096 0.00000 185 3.4469 0.00000 186 3.4538 0.00000 187 3.5192 0.00000 188 3.7298 0.00000 189 3.7458 0.00000 190 3.7911 0.00000 191 3.8282 0.00000 192 3.9407 0.00000 193 4.1080 0.00000 194 4.1268 0.00000 195 4.1431 0.00000 196 4.2048 0.00000 197 4.2549 0.00000 198 4.4689 0.00000 199 4.5029 0.00000 200 4.5603 0.00000 201 4.7343 0.00000 202 5.0095 0.00000 203 5.0418 0.00000 204 5.0662 0.00000 205 5.1467 0.00000 206 5.2205 0.00000 207 5.2441 0.00000 208 5.2955 0.00000 209 5.3276 0.00000 210 5.3604 0.00000 211 5.4517 0.00000 212 5.5013 0.00000 213 5.5353 0.00000 214 5.5724 0.00000 215 5.6406 0.00000 216 5.6637 0.00000 217 5.7449 0.00000 218 5.7950 0.00000 219 5.7957 0.00000 220 5.8395 0.00000 221 5.8666 0.00000 222 5.9515 0.00000 223 5.9855 0.00000 224 6.0583 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5456 2.00000 2 -28.5365 2.00000 3 -26.3437 2.00000 4 -26.3387 2.00000 5 -25.7192 2.00000 6 -25.6740 2.00000 7 -25.5269 2.00000 8 -25.4852 2.00000 9 -25.3861 2.00000 10 -25.2725 2.00000 11 -25.0794 2.00000 12 -25.0551 2.00000 13 -24.6927 2.00000 14 -24.6796 2.00000 15 -24.4601 2.00000 16 -24.4543 2.00000 17 -24.4490 2.00000 18 -24.4392 2.00000 19 -24.2338 2.00000 20 -24.2076 2.00000 21 -24.1389 2.00000 22 -24.0691 2.00000 23 -23.3257 2.00000 24 -23.3123 2.00000 25 -23.2096 2.00000 26 -23.2074 2.00000 27 -22.1869 2.00000 28 -22.1860 2.00000 29 -21.8782 2.00000 30 -21.8776 2.00000 31 -21.5984 2.00000 32 -21.5577 2.00000 33 -21.2733 2.00000 34 -21.2208 2.00000 35 -20.3866 2.00000 36 -20.3519 2.00000 37 -20.3222 2.00000 38 -20.3106 2.00000 39 -20.1046 2.00000 40 -20.0669 2.00000 41 -14.8210 2.00000 42 -14.6473 2.00000 43 -14.1927 2.00000 44 -14.1799 2.00000 45 -13.8813 2.00000 46 -13.8064 2.00000 47 -13.3534 2.00000 48 -13.2716 2.00000 49 -13.0963 2.00000 50 -13.0587 2.00000 51 -12.7950 2.00000 52 -12.7684 2.00000 53 -12.5768 2.00000 54 -12.5190 2.00000 55 -11.9836 2.00000 56 -11.9438 2.00000 57 -11.6165 2.00000 58 -11.5363 2.00000 59 -11.5168 2.00000 60 -11.2915 2.00000 61 -11.2704 2.00000 62 -11.2645 2.00000 63 -11.0136 2.00000 64 -10.9282 2.00000 65 -10.8406 2.00000 66 -10.8012 2.00000 67 -10.7660 2.00000 68 -10.6551 2.00000 69 -10.5705 2.00000 70 -10.4969 2.00000 71 -10.3039 2.00000 72 -10.2433 2.00000 73 -10.1349 2.00000 74 -10.1023 2.00000 75 -10.0667 2.00000 76 -10.0120 2.00000 77 -9.9876 2.00000 78 -9.9838 2.00000 79 -9.7416 2.00000 80 -9.7397 2.00000 81 -9.7109 2.00000 82 -9.6043 2.00000 83 -9.5495 2.00000 84 -9.4501 2.00000 85 -9.1368 2.00000 86 -8.8994 2.00000 87 -8.8260 2.00000 88 -8.7154 2.00000 89 -8.5876 2.00000 90 -8.5524 2.00000 91 -8.3946 2.00000 92 -8.3686 2.00000 93 -8.3326 2.00000 94 -8.2999 2.00000 95 -8.2319 2.00000 96 -8.1704 2.00000 97 -8.1263 2.00000 98 -8.1225 2.00000 99 -8.0726 2.00000 100 -8.0448 2.00000 101 -8.0291 2.00000 102 -7.9893 2.00000 103 -7.9549 2.00000 104 -7.8508 2.00000 105 -7.8317 2.00000 106 -7.7763 2.00000 107 -7.7726 2.00000 108 -7.7173 2.00000 109 -7.6699 2.00000 110 -7.5627 2.00000 111 -7.5233 2.00000 112 -7.5217 2.00000 113 -7.4805 2.00000 114 -7.4767 2.00000 115 -7.0999 2.00000 116 -7.0496 2.00000 117 -6.8379 2.00000 118 -6.8349 2.00000 119 -6.7566 2.00000 120 -6.7272 2.00000 121 -6.7155 2.00000 122 -6.6779 2.00000 123 -6.4422 2.00000 124 -6.4299 2.00000 125 -6.3628 2.00000 126 -6.3496 2.00000 127 -6.2995 2.00000 128 -6.2187 2.00000 129 -6.1936 2.00000 130 -6.1745 2.00000 131 -6.1060 2.00000 132 -6.0834 2.00000 133 -5.4313 2.00000 134 -5.4023 2.00000 135 -5.3273 2.00000 136 -5.2513 2.00000 137 -5.0522 2.00000 138 -5.0153 2.00000 139 -4.8621 2.00000 140 -4.8144 2.00000 141 -4.5304 2.00000 142 -4.5239 2.00000 143 -4.3910 2.00000 144 -4.3317 2.00000 145 -4.2949 2.00000 146 -4.2585 2.00000 147 -3.9677 2.00000 148 -3.9623 2.00000 149 -3.8118 2.00000 150 -3.7944 2.00000 151 -3.7298 2.00000 152 -3.7277 2.00000 153 -3.5147 2.00000 154 -3.4546 2.00000 155 -2.4643 2.00000 156 -2.4376 2.00000 157 -2.2541 2.00000 158 -2.2020 2.00000 159 -1.9823 2.00000 160 -1.9705 2.00000 161 -1.1291 0.00000 162 -0.4174 0.00000 163 0.3578 0.00000 164 0.5334 0.00000 165 0.7297 0.00000 166 1.2263 0.00000 167 1.4638 0.00000 168 1.6872 0.00000 169 1.8508 0.00000 170 1.8783 0.00000 171 2.1791 0.00000 172 2.3568 0.00000 173 2.4742 0.00000 174 2.4828 0.00000 175 2.5820 0.00000 176 2.7189 0.00000 177 2.8248 0.00000 178 2.8875 0.00000 179 3.0676 0.00000 180 3.0878 0.00000 181 3.1137 0.00000 182 3.1685 0.00000 183 3.3030 0.00000 184 3.3775 0.00000 185 3.3989 0.00000 186 3.4817 0.00000 187 3.5290 0.00000 188 3.6089 0.00000 189 3.7899 0.00000 190 3.8407 0.00000 191 3.9285 0.00000 192 4.0152 0.00000 193 4.2168 0.00000 194 4.2708 0.00000 195 4.3442 0.00000 196 4.3639 0.00000 197 4.3959 0.00000 198 4.5164 0.00000 199 4.6149 0.00000 200 4.6304 0.00000 201 4.7818 0.00000 202 4.8121 0.00000 203 4.8775 0.00000 204 5.0068 0.00000 205 5.0387 0.00000 206 5.0996 0.00000 207 5.1539 0.00000 208 5.2341 0.00000 209 5.2822 0.00000 210 5.3892 0.00000 211 5.4189 0.00000 212 5.4441 0.00000 213 5.5606 0.00000 214 5.5794 0.00000 215 5.6583 0.00000 216 5.6906 0.00000 217 5.7397 0.00000 218 5.7768 0.00000 219 5.8073 0.00000 220 5.8253 0.00000 221 5.8968 0.00000 222 5.9315 0.00000 223 6.0226 0.00000 224 6.0400 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5432 2.00000 2 -28.5432 2.00000 3 -26.3416 2.00000 4 -26.3416 2.00000 5 -25.6849 2.00000 6 -25.6849 2.00000 7 -25.5627 2.00000 8 -25.5627 2.00000 9 -25.2406 2.00000 10 -25.2406 2.00000 11 -25.0961 2.00000 12 -25.0961 2.00000 13 -24.6304 2.00000 14 -24.6304 2.00000 15 -24.4554 2.00000 16 -24.4554 2.00000 17 -24.4046 2.00000 18 -24.4046 2.00000 19 -24.3363 2.00000 20 -24.3363 2.00000 21 -24.1096 2.00000 22 -24.1096 2.00000 23 -23.3171 2.00000 24 -23.3171 2.00000 25 -23.2097 2.00000 26 -23.2097 2.00000 27 -22.1899 2.00000 28 -22.1899 2.00000 29 -21.8457 2.00000 30 -21.8457 2.00000 31 -21.6023 2.00000 32 -21.6023 2.00000 33 -21.2580 2.00000 34 -21.2580 2.00000 35 -20.3728 2.00000 36 -20.3728 2.00000 37 -20.2992 2.00000 38 -20.2992 2.00000 39 -20.0922 2.00000 40 -20.0922 2.00000 41 -14.7057 2.00000 42 -14.7057 2.00000 43 -14.1858 2.00000 44 -14.1858 2.00000 45 -13.6425 2.00000 46 -13.6425 2.00000 47 -13.4664 2.00000 48 -13.4664 2.00000 49 -12.9190 2.00000 50 -12.9190 2.00000 51 -12.8137 2.00000 52 -12.8137 2.00000 53 -12.6450 2.00000 54 -12.6450 2.00000 55 -11.9219 2.00000 56 -11.9219 2.00000 57 -11.6712 2.00000 58 -11.6712 2.00000 59 -11.5019 2.00000 60 -11.5019 2.00000 61 -11.2996 2.00000 62 -11.2996 2.00000 63 -10.9699 2.00000 64 -10.9699 2.00000 65 -10.8111 2.00000 66 -10.8111 2.00000 67 -10.7623 2.00000 68 -10.7623 2.00000 69 -10.5708 2.00000 70 -10.5708 2.00000 71 -10.3211 2.00000 72 -10.3211 2.00000 73 -10.1151 2.00000 74 -10.1151 2.00000 75 -10.0337 2.00000 76 -10.0337 2.00000 77 -9.8575 2.00000 78 -9.8575 2.00000 79 -9.7492 2.00000 80 -9.7492 2.00000 81 -9.6836 2.00000 82 -9.6836 2.00000 83 -9.5720 2.00000 84 -9.5720 2.00000 85 -9.0012 2.00000 86 -9.0012 2.00000 87 -8.7113 2.00000 88 -8.7113 2.00000 89 -8.5177 2.00000 90 -8.5177 2.00000 91 -8.4625 2.00000 92 -8.4625 2.00000 93 -8.3298 2.00000 94 -8.3298 2.00000 95 -8.1834 2.00000 96 -8.1834 2.00000 97 -8.1288 2.00000 98 -8.1288 2.00000 99 -8.0347 2.00000 100 -8.0347 2.00000 101 -7.9763 2.00000 102 -7.9763 2.00000 103 -7.8676 2.00000 104 -7.8676 2.00000 105 -7.7797 2.00000 106 -7.7797 2.00000 107 -7.7446 2.00000 108 -7.7446 2.00000 109 -7.5930 2.00000 110 -7.5930 2.00000 111 -7.5034 2.00000 112 -7.5034 2.00000 113 -7.4789 2.00000 114 -7.4789 2.00000 115 -7.1165 2.00000 116 -7.1165 2.00000 117 -6.8869 2.00000 118 -6.8869 2.00000 119 -6.7203 2.00000 120 -6.7203 2.00000 121 -6.7056 2.00000 122 -6.7056 2.00000 123 -6.4616 2.00000 124 -6.4616 2.00000 125 -6.3302 2.00000 126 -6.3302 2.00000 127 -6.2247 2.00000 128 -6.2247 2.00000 129 -6.1736 2.00000 130 -6.1736 2.00000 131 -6.0318 2.00000 132 -6.0318 2.00000 133 -5.3590 2.00000 134 -5.3590 2.00000 135 -5.2944 2.00000 136 -5.2944 2.00000 137 -5.0602 2.00000 138 -5.0602 2.00000 139 -4.8232 2.00000 140 -4.8232 2.00000 141 -4.5104 2.00000 142 -4.5104 2.00000 143 -4.3528 2.00000 144 -4.3528 2.00000 145 -4.2868 2.00000 146 -4.2868 2.00000 147 -3.9566 2.00000 148 -3.9566 2.00000 149 -3.7969 2.00000 150 -3.7969 2.00000 151 -3.7476 2.00000 152 -3.7476 2.00000 153 -3.4885 2.00000 154 -3.4885 2.00000 155 -2.4557 2.00000 156 -2.4557 2.00000 157 -2.2306 2.00000 158 -2.2306 2.00000 159 -1.9744 2.00000 160 -1.9744 2.00000 161 -1.0488 0.00000 162 -1.0488 0.00000 163 0.4165 0.00000 164 0.4165 0.00000 165 1.2420 0.00000 166 1.2420 0.00000 167 1.5896 0.00000 168 1.5896 0.00000 169 1.9575 0.00000 170 1.9575 0.00000 171 2.1935 0.00000 172 2.1935 0.00000 173 2.5037 0.00000 174 2.5037 0.00000 175 2.6518 0.00000 176 2.6518 0.00000 177 2.8986 0.00000 178 2.8986 0.00000 179 2.9874 0.00000 180 2.9874 0.00000 181 3.1066 0.00000 182 3.1066 0.00000 183 3.2199 0.00000 184 3.2199 0.00000 185 3.4683 0.00000 186 3.4683 0.00000 187 3.5899 0.00000 188 3.5899 0.00000 189 3.6854 0.00000 190 3.6854 0.00000 191 3.9143 0.00000 192 3.9143 0.00000 193 4.2745 0.00000 194 4.2745 0.00000 195 4.3752 0.00000 196 4.3752 0.00000 197 4.4931 0.00000 198 4.4931 0.00000 199 4.6159 0.00000 200 4.6159 0.00000 201 4.8087 0.00000 202 4.8087 0.00000 203 4.9263 0.00000 204 4.9263 0.00000 205 4.9970 0.00000 206 4.9970 0.00000 207 5.2114 0.00000 208 5.2114 0.00000 209 5.2591 0.00000 210 5.2591 0.00000 211 5.4545 0.00000 212 5.4545 0.00000 213 5.5094 0.00000 214 5.5094 0.00000 215 5.6127 0.00000 216 5.6127 0.00000 217 5.7373 0.00000 218 5.7373 0.00000 219 5.8689 0.00000 220 5.8689 0.00000 221 5.9253 0.00000 222 5.9253 0.00000 223 5.9999 0.00000 224 5.9999 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5412 2.00000 2 -28.5409 2.00000 3 -26.3423 2.00000 4 -26.3400 2.00000 5 -25.6810 2.00000 6 -25.6631 2.00000 7 -25.5897 2.00000 8 -25.5753 2.00000 9 -25.2354 2.00000 10 -25.2191 2.00000 11 -25.1165 2.00000 12 -25.1131 2.00000 13 -24.6988 2.00000 14 -24.6928 2.00000 15 -24.4552 2.00000 16 -24.4543 2.00000 17 -24.4509 2.00000 18 -24.4354 2.00000 19 -24.2239 2.00000 20 -24.2194 2.00000 21 -24.1013 2.00000 22 -24.0977 2.00000 23 -23.3254 2.00000 24 -23.3119 2.00000 25 -23.2095 2.00000 26 -23.2084 2.00000 27 -22.1878 2.00000 28 -22.1852 2.00000 29 -21.8855 2.00000 30 -21.8753 2.00000 31 -21.5898 2.00000 32 -21.5542 2.00000 33 -21.2780 2.00000 34 -21.2231 2.00000 35 -20.3865 2.00000 36 -20.3569 2.00000 37 -20.3158 2.00000 38 -20.3125 2.00000 39 -20.1100 2.00000 40 -20.0611 2.00000 41 -14.7692 2.00000 42 -14.7351 2.00000 43 -14.1933 2.00000 44 -14.1780 2.00000 45 -13.7515 2.00000 46 -13.7482 2.00000 47 -13.4364 2.00000 48 -13.3767 2.00000 49 -13.1026 2.00000 50 -13.0607 2.00000 51 -12.8201 2.00000 52 -12.7671 2.00000 53 -12.5535 2.00000 54 -12.5514 2.00000 55 -11.8730 2.00000 56 -11.7925 2.00000 57 -11.6999 2.00000 58 -11.6743 2.00000 59 -11.4700 2.00000 60 -11.3340 2.00000 61 -11.3188 2.00000 62 -11.1694 2.00000 63 -11.0049 2.00000 64 -10.9319 2.00000 65 -10.8440 2.00000 66 -10.8262 2.00000 67 -10.7865 2.00000 68 -10.6767 2.00000 69 -10.6075 2.00000 70 -10.4382 2.00000 71 -10.2735 2.00000 72 -10.2306 2.00000 73 -10.1087 2.00000 74 -10.1045 2.00000 75 -10.0594 2.00000 76 -10.0016 2.00000 77 -9.9944 2.00000 78 -9.9717 2.00000 79 -9.7149 2.00000 80 -9.7053 2.00000 81 -9.7003 2.00000 82 -9.6680 2.00000 83 -9.5321 2.00000 84 -9.5288 2.00000 85 -9.0871 2.00000 86 -9.0353 2.00000 87 -8.7627 2.00000 88 -8.7548 2.00000 89 -8.6282 2.00000 90 -8.5567 2.00000 91 -8.3932 2.00000 92 -8.3689 2.00000 93 -8.3059 2.00000 94 -8.3013 2.00000 95 -8.2026 2.00000 96 -8.1957 2.00000 97 -8.1322 2.00000 98 -8.1203 2.00000 99 -8.1032 2.00000 100 -8.0676 2.00000 101 -8.0034 2.00000 102 -7.9895 2.00000 103 -7.8954 2.00000 104 -7.8697 2.00000 105 -7.7902 2.00000 106 -7.7779 2.00000 107 -7.6883 2.00000 108 -7.6714 2.00000 109 -7.6170 2.00000 110 -7.5826 2.00000 111 -7.5739 2.00000 112 -7.4953 2.00000 113 -7.4799 2.00000 114 -7.4378 2.00000 115 -7.1995 2.00000 116 -7.0560 2.00000 117 -6.9975 2.00000 118 -6.7787 2.00000 119 -6.7585 2.00000 120 -6.7332 2.00000 121 -6.7087 2.00000 122 -6.6543 2.00000 123 -6.4848 2.00000 124 -6.4000 2.00000 125 -6.3750 2.00000 126 -6.3001 2.00000 127 -6.2894 2.00000 128 -6.2383 2.00000 129 -6.1944 2.00000 130 -6.1886 2.00000 131 -6.0916 2.00000 132 -6.0892 2.00000 133 -5.4614 2.00000 134 -5.3710 2.00000 135 -5.3134 2.00000 136 -5.2302 2.00000 137 -5.0478 2.00000 138 -5.0081 2.00000 139 -4.8717 2.00000 140 -4.8444 2.00000 141 -4.5562 2.00000 142 -4.4555 2.00000 143 -4.4212 2.00000 144 -4.3513 2.00000 145 -4.2782 2.00000 146 -4.2575 2.00000 147 -3.9652 2.00000 148 -3.9552 2.00000 149 -3.8440 2.00000 150 -3.7709 2.00000 151 -3.7436 2.00000 152 -3.7362 2.00000 153 -3.4971 2.00000 154 -3.4555 2.00000 155 -2.4746 2.00000 156 -2.4361 2.00000 157 -2.2647 2.00000 158 -2.1862 2.00000 159 -1.9845 2.00000 160 -1.9638 2.00000 161 -0.8384 0.00000 162 -0.7328 0.00000 163 0.2662 0.00000 164 0.3213 0.00000 165 0.9943 0.00000 166 1.0659 0.00000 167 1.5293 0.00000 168 1.7102 0.00000 169 2.0620 0.00000 170 2.1029 0.00000 171 2.2617 0.00000 172 2.2876 0.00000 173 2.4432 0.00000 174 2.5708 0.00000 175 2.6794 0.00000 176 2.6902 0.00000 177 2.8070 0.00000 178 2.9255 0.00000 179 3.0269 0.00000 180 3.1113 0.00000 181 3.1288 0.00000 182 3.1672 0.00000 183 3.2643 0.00000 184 3.2664 0.00000 185 3.3407 0.00000 186 3.4606 0.00000 187 3.5487 0.00000 188 3.5889 0.00000 189 3.6853 0.00000 190 3.7106 0.00000 191 3.9366 0.00000 192 3.9485 0.00000 193 4.1617 0.00000 194 4.1669 0.00000 195 4.3137 0.00000 196 4.4030 0.00000 197 4.5196 0.00000 198 4.5307 0.00000 199 4.6790 0.00000 200 4.6798 0.00000 201 4.7958 0.00000 202 4.8441 0.00000 203 4.8654 0.00000 204 4.9675 0.00000 205 4.9713 0.00000 206 5.0105 0.00000 207 5.0676 0.00000 208 5.1811 0.00000 209 5.2225 0.00000 210 5.3481 0.00000 211 5.4028 0.00000 212 5.4704 0.00000 213 5.5992 0.00000 214 5.6053 0.00000 215 5.6438 0.00000 216 5.6502 0.00000 217 5.6950 0.00000 218 5.7104 0.00000 219 5.7574 0.00000 220 5.8376 0.00000 221 5.8654 0.00000 222 5.9020 0.00000 223 5.9341 0.00000 224 5.9884 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.972 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.010 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.003 -0.006 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288958 Edisp (eV): -5.33593 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79297.53685 79731.85049-86250.01277 -392.68376 378.58526 330.04081 Hartree 84087.36395 84421.79916-78479.95945 -206.34800 182.85774 192.62894 E(xc) -1470.72623 -1470.02302 -1473.61569 -0.94837 1.03867 0.89983 Local ************************160367.06168 564.11857 -522.40330 -495.23230 n-local -843.03599 -834.88714 -857.15793 -2.55095 0.80550 1.02630 augment 207.62357 208.35105 219.76504 2.22706 -2.53898 -1.67740 Kinetic 6076.51119 6073.00877 6263.82384 36.55891 -38.18794 -28.51541 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77521 -6.59095 -5.91883 0.10419 -0.08241 -0.00651 ------------------------------------------------------------------------------------- Total 3.22026 0.21686 -3.27546 0.47765 0.07455 -0.83573 in kB 2.77973 0.18719 -2.82738 0.41231 0.06435 -0.72141 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.358E+01 0.428E+00 0.147E+03 -.285E+01 -.757E-01 -.148E+03 -.731E+00 -.379E+00 0.140E+01 -.216E-04 -.456E-04 -.594E-03 0.358E+01 0.428E+00 0.147E+03 -.285E+01 -.757E-01 -.148E+03 -.731E+00 -.379E+00 0.140E+01 -.216E-04 -.456E-04 -.594E-03 -.112E+01 0.946E+00 -.281E+03 0.884E+00 -.159E+01 0.280E+03 0.239E+00 0.628E+00 0.108E+01 -.196E-03 0.212E-04 -.383E-03 -.112E+01 0.946E+00 -.281E+03 0.884E+00 -.159E+01 0.280E+03 0.239E+00 0.628E+00 0.108E+01 -.196E-03 0.212E-04 -.383E-03 -.663E+01 -.524E+01 -.292E+03 0.552E+01 0.681E+01 0.286E+03 0.109E+01 -.148E+01 0.583E+01 0.218E-02 -.267E-03 0.293E-02 0.404E+01 0.267E+01 0.994E+03 -.524E+01 -.558E+01 -.100E+04 0.116E+01 0.295E+01 0.599E+01 -.270E-02 0.235E-03 -.461E-02 -.663E+01 -.524E+01 -.292E+03 0.552E+01 0.681E+01 0.286E+03 0.109E+01 -.148E+01 0.583E+01 0.218E-02 -.267E-03 0.293E-02 0.404E+01 0.267E+01 0.994E+03 -.524E+01 -.558E+01 -.100E+04 0.116E+01 0.295E+01 0.599E+01 -.270E-02 0.235E-03 -.461E-02 -.187E+03 0.113E+03 -.185E+03 0.223E+03 -.135E+03 0.176E+03 -.358E+02 0.223E+02 0.960E+01 -.115E-02 0.121E-02 0.442E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.195E+02 -.223E-02 0.111E-02 -.505E-02 -.187E+03 0.113E+03 -.185E+03 0.223E+03 -.135E+03 0.176E+03 -.358E+02 0.223E+02 0.960E+01 -.115E-02 0.121E-02 0.442E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.195E+02 -.223E-02 0.111E-02 -.505E-02 -.103E+02 -.852E+02 -.869E+03 0.116E+02 0.956E+02 0.900E+03 -.140E+01 -.104E+02 -.306E+02 0.530E-03 -.339E-03 0.139E-03 -.179E+02 0.235E+03 0.125E+04 0.215E+02 -.277E+03 -.128E+04 -.353E+01 0.423E+02 0.327E+02 0.259E-02 -.211E-02 -.234E-02 -.103E+02 -.852E+02 -.869E+03 0.116E+02 0.956E+02 0.900E+03 -.140E+01 -.104E+02 -.306E+02 0.530E-03 -.339E-03 0.139E-03 -.179E+02 0.235E+03 0.125E+04 0.215E+02 -.277E+03 -.128E+04 -.353E+01 0.423E+02 0.327E+02 0.259E-02 -.211E-02 -.234E-02 0.484E+00 -.207E+03 0.249E+02 -.110E+01 0.248E+03 -.547E+02 0.604E+00 -.415E+02 0.298E+02 0.154E-02 0.191E-02 0.247E-02 0.618E+02 0.993E+02 0.478E+03 -.670E+02 -.113E+03 -.449E+03 0.512E+01 0.133E+02 -.296E+02 -.606E-04 -.388E-03 -.242E-02 0.484E+00 -.207E+03 0.249E+02 -.110E+01 0.248E+03 -.547E+02 0.604E+00 -.415E+02 0.298E+02 0.154E-02 0.191E-02 0.247E-02 0.618E+02 0.993E+02 0.478E+03 -.670E+02 -.113E+03 -.449E+03 0.512E+01 0.133E+02 -.296E+02 -.606E-04 -.388E-03 -.242E-02 0.176E+03 0.141E+03 -.224E+03 -.211E+03 -.167E+03 0.215E+03 0.346E+02 0.261E+02 0.905E+01 -.157E-02 -.609E-03 0.961E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.717E+01 0.243E-02 0.809E-03 -.303E-02 0.176E+03 0.141E+03 -.224E+03 -.211E+03 -.167E+03 0.215E+03 0.346E+02 0.261E+02 0.905E+01 -.157E-02 -.609E-03 0.961E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.717E+01 0.243E-02 0.809E-03 -.303E-02 -.110E+02 -.168E+02 0.201E+03 -.136E+01 0.109E+02 -.237E+03 0.124E+02 0.598E+01 0.362E+02 0.314E-02 -.939E-03 0.546E-03 0.195E+02 0.295E+02 0.601E+03 -.107E+02 -.409E+02 -.574E+03 -.883E+01 0.114E+02 -.269E+02 0.405E-02 -.337E-02 -.365E-02 -.110E+02 -.168E+02 0.201E+03 -.136E+01 0.109E+02 -.237E+03 0.124E+02 0.598E+01 0.362E+02 0.314E-02 -.939E-03 0.546E-03 0.195E+02 0.295E+02 0.601E+03 -.107E+02 -.409E+02 -.574E+03 -.883E+01 0.114E+02 -.269E+02 0.405E-02 -.337E-02 -.365E-02 -.330E+02 0.400E+02 0.937E+02 0.682E+02 -.516E+02 -.733E+02 -.352E+02 0.116E+02 -.205E+02 0.206E-02 -.391E-02 0.220E-02 0.473E+02 -.549E+02 0.747E+03 -.711E+02 0.632E+02 -.736E+03 0.239E+02 -.827E+01 -.102E+02 0.126E-02 0.194E-02 -.429E-02 -.330E+02 0.400E+02 0.937E+02 0.682E+02 -.516E+02 -.733E+02 -.352E+02 0.116E+02 -.205E+02 0.206E-02 -.391E-02 0.220E-02 0.473E+02 -.549E+02 0.747E+03 -.711E+02 0.632E+02 -.736E+03 0.239E+02 -.827E+01 -.102E+02 0.126E-02 0.194E-02 -.429E-02 0.532E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.299E-02 0.209E-02 -.261E-03 -.568E+02 -.107E+02 0.513E+03 0.426E+02 -.265E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.180E-02 0.577E-03 -.125E-02 0.532E+02 -.284E+02 0.177E+03 -.745E+02 0.389E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.299E-02 0.209E-02 -.261E-03 -.568E+02 -.107E+02 0.513E+03 0.426E+02 -.265E+01 -.487E+03 0.142E+02 0.133E+02 -.263E+02 0.180E-02 0.577E-03 -.125E-02 0.179E+01 -.682E+01 -.765E+03 -.192E+02 0.863E+01 0.793E+03 0.174E+02 -.184E+01 -.283E+02 -.157E-02 0.270E-02 -.102E-02 0.359E+02 0.524E+01 -.109E+04 -.571E+02 0.103E+02 0.112E+04 0.212E+02 -.155E+02 -.285E+02 -.330E-02 -.297E-02 -.253E-02 0.179E+01 -.682E+01 -.765E+03 -.192E+02 0.863E+01 0.793E+03 0.174E+02 -.184E+01 -.283E+02 -.157E-02 0.270E-02 -.102E-02 0.359E+02 0.524E+01 -.109E+04 -.571E+02 0.103E+02 0.112E+04 0.212E+02 -.155E+02 -.285E+02 -.330E-02 -.297E-02 -.253E-02 0.172E+01 -.685E-02 -.779E+03 0.151E+02 0.275E+01 0.805E+03 -.169E+02 -.275E+01 -.267E+02 -.671E-03 -.624E-03 0.490E-03 -.343E+02 0.969E+01 -.108E+04 0.559E+02 0.806E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.175E-02 -.450E-03 -.239E-02 0.172E+01 -.685E-02 -.779E+03 0.151E+02 0.275E+01 0.805E+03 -.169E+02 -.275E+01 -.267E+02 -.671E-03 -.624E-03 0.490E-03 -.343E+02 0.969E+01 -.108E+04 0.559E+02 0.806E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.175E-02 -.450E-03 -.239E-02 -.366E+02 -.226E+02 -.111E+04 0.661E+02 0.211E+02 0.108E+04 -.294E+02 0.149E+01 0.300E+02 -.703E-02 0.448E-02 -.543E-02 0.460E+01 -.750E+01 -.396E+03 -.329E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.278E-02 0.371E-03 0.179E-02 -.366E+02 -.226E+02 -.111E+04 0.661E+02 0.211E+02 0.108E+04 -.294E+02 0.149E+01 0.300E+02 -.703E-02 0.448E-02 -.543E-02 0.460E+01 -.750E+01 -.396E+03 -.329E+01 0.227E+02 0.421E+03 -.130E+01 -.152E+02 -.250E+02 -.278E-02 0.371E-03 0.179E-02 0.128E+02 -.532E+02 -.235E+02 -.149E+02 0.595E+02 0.285E+02 0.213E+01 -.634E+01 -.498E+01 -.456E-06 0.195E-03 0.524E-03 0.196E+01 0.123E+02 0.173E+03 -.227E+00 -.151E+02 -.177E+03 -.175E+01 0.285E+01 0.439E+01 0.161E-03 -.359E-03 -.109E-02 0.128E+02 -.532E+02 -.235E+02 -.149E+02 0.595E+02 0.285E+02 0.213E+01 -.634E+01 -.498E+01 -.456E-06 0.195E-03 0.524E-03 0.196E+01 0.123E+02 0.173E+03 -.227E+00 -.151E+02 -.177E+03 -.175E+01 0.285E+01 0.439E+01 0.161E-03 -.359E-03 -.109E-02 -.478E+02 0.297E+02 -.768E+01 0.538E+02 -.340E+02 0.113E+02 -.598E+01 0.436E+01 -.360E+01 -.293E-04 -.421E-04 0.194E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.537E+01 -.510E+01 0.244E+01 -.211E-03 0.505E-04 -.707E-03 -.478E+02 0.297E+02 -.768E+01 0.538E+02 -.340E+02 0.113E+02 -.598E+01 0.436E+01 -.360E+01 -.293E-04 -.421E-04 0.194E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.537E+01 -.510E+01 0.244E+01 -.211E-03 0.505E-04 -.707E-03 0.566E+02 0.488E+02 0.615E+02 -.625E+02 -.536E+02 -.648E+02 0.593E+01 0.479E+01 0.329E+01 0.236E-03 -.929E-04 0.186E-03 -.353E+02 -.233E+02 0.113E+03 0.415E+02 0.271E+02 -.112E+03 -.616E+01 -.378E+01 -.460E+00 -.160E-03 0.503E-05 -.668E-03 0.566E+02 0.488E+02 0.615E+02 -.625E+02 -.536E+02 -.648E+02 0.593E+01 0.479E+01 0.329E+01 0.236E-03 -.929E-04 0.186E-03 -.353E+02 -.233E+02 0.113E+03 0.415E+02 0.271E+02 -.112E+03 -.616E+01 -.378E+01 -.460E+00 -.160E-03 0.503E-05 -.668E-03 0.258E+02 -.603E+02 0.214E+02 -.287E+02 0.678E+02 -.218E+02 0.282E+01 -.749E+01 0.454E+00 0.924E-04 -.831E-04 0.230E-03 -.100E+02 0.238E+02 0.191E+03 0.108E+02 -.294E+02 -.196E+03 -.731E+00 0.560E+01 0.466E+01 -.114E-03 0.289E-03 -.640E-03 0.258E+02 -.603E+02 0.214E+02 -.287E+02 0.678E+02 -.218E+02 0.282E+01 -.749E+01 0.454E+00 0.924E-04 -.831E-04 0.230E-03 -.100E+02 0.238E+02 0.191E+03 0.108E+02 -.294E+02 -.196E+03 -.731E+00 0.560E+01 0.466E+01 -.114E-03 0.289E-03 -.640E-03 -.693E+02 -.164E+02 0.711E+02 0.768E+02 0.173E+02 -.739E+02 -.742E+01 -.981E+00 0.279E+01 -.170E-03 0.111E-03 -.158E-03 -.345E+00 -.281E+01 0.160E+03 -.285E+01 0.335E+01 -.164E+03 0.321E+01 -.537E+00 0.458E+01 0.286E-03 0.162E-04 -.180E-03 -.693E+02 -.164E+02 0.711E+02 0.768E+02 0.173E+02 -.739E+02 -.742E+01 -.981E+00 0.279E+01 -.170E-03 0.111E-03 -.158E-03 -.345E+00 -.281E+01 0.160E+03 -.285E+01 0.335E+01 -.164E+03 0.321E+01 -.537E+00 0.458E+01 0.286E-03 0.162E-04 -.180E-03 0.292E+02 0.274E+02 0.814E+02 -.313E+02 -.313E+02 -.851E+02 0.212E+01 0.389E+01 0.374E+01 -.121E-03 0.118E-03 -.414E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.393E+01 0.162E+01 -.233E-03 -.110E-03 -.403E-03 0.292E+02 0.274E+02 0.814E+02 -.313E+02 -.313E+02 -.851E+02 0.212E+01 0.389E+01 0.374E+01 -.121E-03 0.118E-03 -.414E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.393E+01 0.162E+01 -.233E-03 -.110E-03 -.403E-03 0.299E+01 -.210E+02 -.411E+02 -.418E+01 0.253E+02 0.353E+02 0.120E+01 -.428E+01 0.574E+01 -.475E-05 0.731E-04 0.501E-03 0.162E+02 0.612E+02 -.146E+03 -.165E+02 -.683E+02 0.143E+03 0.289E+00 0.706E+01 0.270E+01 0.112E-04 -.919E-04 -.142E-03 0.299E+01 -.210E+02 -.411E+02 -.418E+01 0.253E+02 0.353E+02 0.120E+01 -.428E+01 0.574E+01 -.475E-05 0.731E-04 0.501E-03 0.162E+02 0.612E+02 -.146E+03 -.165E+02 -.683E+02 0.143E+03 0.289E+00 0.706E+01 0.270E+01 0.112E-04 -.919E-04 -.142E-03 -.487E+02 0.140E+02 -.105E+03 0.550E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 -.433E-04 0.255E-03 0.659E-04 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.633E+01 -.254E+01 0.303E+01 0.271E-03 -.121E-03 -.263E-03 -.487E+02 0.140E+02 -.105E+03 0.550E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 -.433E-04 0.255E-03 0.659E-04 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.633E+01 -.254E+01 0.303E+01 0.271E-03 -.121E-03 -.263E-03 0.476E+02 0.153E+02 -.106E+03 -.535E+02 -.193E+02 0.104E+03 0.600E+01 0.401E+01 0.147E+01 -.538E-04 -.195E-03 0.211E-03 0.509E+02 -.173E+02 -.147E+03 -.573E+02 0.196E+02 0.144E+03 0.642E+01 -.231E+01 0.320E+01 0.357E-04 -.113E-03 -.210E-03 0.476E+02 0.153E+02 -.106E+03 -.535E+02 -.193E+02 0.104E+03 0.600E+01 0.401E+01 0.147E+01 -.538E-04 -.195E-03 0.211E-03 0.509E+02 -.173E+02 -.147E+03 -.573E+02 0.196E+02 0.144E+03 0.642E+01 -.231E+01 0.320E+01 0.357E-04 -.113E-03 -.210E-03 -.308E+01 -.139E+02 -.457E+02 0.418E+01 0.177E+02 0.404E+02 -.113E+01 -.378E+01 0.532E+01 0.125E-03 -.312E-04 0.327E-03 -.134E+02 0.662E+02 -.154E+03 0.135E+02 -.737E+02 0.152E+03 -.110E+00 0.749E+01 0.202E+01 -.129E-03 0.519E-05 -.353E-03 -.308E+01 -.139E+02 -.457E+02 0.418E+01 0.177E+02 0.404E+02 -.113E+01 -.378E+01 0.532E+01 0.125E-03 -.312E-04 0.327E-03 -.134E+02 0.662E+02 -.154E+03 0.135E+02 -.737E+02 0.152E+03 -.110E+00 0.749E+01 0.202E+01 -.129E-03 0.519E-05 -.353E-03 0.509E+02 -.638E+02 -.202E+03 -.561E+02 0.703E+02 0.203E+03 0.525E+01 -.647E+01 -.120E+01 -.101E-03 -.111E-03 -.540E-03 0.389E+02 0.113E+02 -.314E+01 -.456E+02 -.129E+02 -.977E+00 0.666E+01 0.160E+01 0.408E+01 -.319E-04 -.240E-05 0.578E-03 0.509E+02 -.638E+02 -.202E+03 -.561E+02 0.703E+02 0.203E+03 0.525E+01 -.647E+01 -.120E+01 -.101E-03 -.111E-03 -.540E-03 0.389E+02 0.113E+02 -.314E+01 -.456E+02 -.129E+02 -.977E+00 0.666E+01 0.160E+01 0.408E+01 -.319E-04 -.240E-05 0.578E-03 0.579E+01 0.506E+02 -.249E+03 -.640E+01 -.560E+02 0.255E+03 0.590E+00 0.545E+01 -.643E+01 0.618E-04 -.259E-03 -.426E-03 -.334E+02 0.215E+02 -.551E+01 0.397E+02 -.242E+02 0.157E+01 -.633E+01 0.264E+01 0.392E+01 -.197E-03 0.581E-04 0.492E-03 0.579E+01 0.506E+02 -.249E+03 -.640E+01 -.560E+02 0.255E+03 0.590E+00 0.545E+01 -.643E+01 0.618E-04 -.259E-03 -.426E-03 -.334E+02 0.215E+02 -.551E+01 0.397E+02 -.242E+02 0.157E+01 -.633E+01 0.264E+01 0.392E+01 -.197E-03 0.581E-04 0.492E-03 ----------------------------------------------------------------------------------------------- 0.599E+01 0.269E+02 0.154E+03 -.213E-13 -.782E-13 0.102E-11 -.598E+01 -.269E+02 -.153E+03 -.154E-02 0.200E-02 -.524E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15602 -0.15402 15.14416 0.004479 -0.013752 -0.004438 3.44921 4.79627 15.14416 0.004479 -0.013752 -0.004438 6.89822 9.14093 21.21939 0.000556 -0.018980 -0.008063 3.29298 4.19063 21.21939 0.000556 -0.018980 -0.008063 3.21676 8.19630 19.01030 -0.000966 0.083917 -0.047562 3.89968 1.49900 12.65176 -0.035648 0.040088 0.019560 6.82199 3.24600 19.01030 -0.000966 0.083917 -0.047562 0.29445 6.44930 12.65176 -0.035648 0.040088 0.019560 0.84848 2.44647 18.79733 0.022557 -0.018279 -0.006467 6.40341 7.37666 12.31086 0.056652 -0.035091 0.022502 4.45371 7.39677 18.79733 0.022557 -0.018279 -0.006467 2.79817 2.42636 12.31086 0.056652 -0.035091 0.022502 3.28432 8.72417 20.48985 -0.018052 -0.009140 0.020073 4.00008 0.33348 11.80774 0.009767 0.009480 0.010091 6.88955 3.77388 20.48985 -0.018052 -0.009140 0.020073 0.39485 5.28378 11.80774 0.009767 0.009480 0.010091 3.12161 9.36465 18.16199 -0.006447 -0.049079 0.011511 3.64268 0.99235 14.12392 0.004121 0.013560 -0.022605 6.72685 4.41436 18.16199 -0.006447 -0.049079 0.011511 0.03744 5.94264 14.12392 0.004121 0.013560 -0.022605 2.04217 7.29845 18.91673 0.001251 -0.007904 0.003026 5.19647 2.27624 12.73296 -0.025517 -0.022949 -0.019286 5.64740 2.34815 18.91673 0.001251 -0.007904 0.003026 1.59124 7.22653 12.73296 -0.025517 -0.022949 -0.019286 1.17113 0.62767 16.57595 -0.001652 -0.001354 -0.002866 5.48619 8.75813 14.21349 0.024733 -0.012943 -0.029325 4.77637 5.57797 16.57595 -0.001652 -0.001354 -0.002866 1.88095 3.80783 14.21349 0.024733 -0.012943 -0.029325 1.90265 5.09169 16.65534 -0.040098 -0.002027 -0.022995 4.94328 4.62773 13.86178 0.003808 -0.007893 -0.013546 5.50788 0.14140 16.65534 -0.040098 -0.002027 -0.022995 1.33804 9.57803 13.86178 0.003808 -0.007893 -0.013546 0.57624 7.73749 15.88476 -0.007887 -0.034707 -0.005780 6.74121 1.87500 14.68946 0.003310 -0.003893 0.016716 4.18147 2.78719 15.88476 -0.007887 -0.034707 -0.005780 3.13597 6.82529 14.68946 0.003310 -0.003893 0.016716 1.23271 0.57965 20.66148 -0.021420 -0.041546 0.060334 1.19436 7.86448 21.98940 0.022120 -0.009746 -0.027410 4.83795 5.52995 20.66148 -0.021420 -0.041546 0.060334 4.79960 2.91418 21.98940 0.022120 -0.009746 -0.027410 1.71963 5.50861 20.72696 -0.031266 -0.018841 -0.027875 1.79550 2.92142 21.97196 -0.040818 0.001526 -0.011045 5.32486 0.55832 20.72696 -0.031266 -0.018841 -0.027875 5.40073 7.87171 21.97196 -0.040818 0.001526 -0.011045 3.33472 5.15590 23.13434 -0.003178 -0.001255 0.006075 3.27016 3.39701 19.38056 0.002950 0.004070 0.012515 6.93996 0.20560 23.13434 -0.003178 -0.001255 0.006075 6.87540 8.34730 19.38056 0.002950 0.004070 0.012515 0.93462 1.35792 17.17466 0.007832 0.000006 0.000303 5.82587 8.21864 13.38119 -0.008537 0.013085 0.024800 4.53985 6.30822 17.17466 0.007832 0.000006 0.000303 2.22063 3.26835 13.38119 -0.008537 0.013085 0.024800 1.87667 0.12188 17.02509 0.011421 -0.001151 -0.010283 4.80973 9.40853 13.89539 0.003590 -0.005370 -0.001964 5.48191 5.07217 17.02509 0.011421 -0.001151 -0.010283 1.20449 4.45824 13.89539 0.003590 -0.005370 -0.001964 1.19218 4.54423 16.26684 0.024593 0.024789 0.006476 5.80162 5.13948 13.91871 -0.009036 0.005116 0.011215 4.79742 9.49452 16.26684 0.024593 0.024789 0.006476 2.19639 0.18918 13.91871 -0.009036 0.005116 0.011215 1.54030 6.00613 16.58872 0.000362 -0.015072 0.005375 5.05784 3.85497 13.23516 -0.014591 0.010045 0.020002 5.14554 1.05584 16.58872 0.000362 -0.015072 0.005375 1.45260 8.80527 13.23516 -0.014591 0.010045 0.020002 1.49182 7.85408 15.53751 0.005306 0.000376 0.001064 6.14534 1.98721 13.83850 -0.007591 -0.000774 -0.005032 5.09705 2.90379 15.53751 0.005306 0.000376 0.001064 2.54010 6.93750 13.83850 -0.007591 -0.000774 -0.005032 0.22540 7.03733 15.19374 0.017953 0.022337 0.009640 0.36403 2.35365 14.48188 0.024864 0.003516 0.000663 3.83064 2.08703 15.19374 0.017953 0.022337 0.009640 3.96927 7.30395 14.48188 0.024864 0.003516 0.000663 1.07520 1.16841 19.86300 -0.002785 0.054288 -0.051043 1.16523 6.93898 21.62178 -0.016707 0.022713 0.009225 4.68043 6.11870 19.86300 -0.002785 0.054288 -0.051043 4.77046 1.98869 21.62178 -0.016707 0.022713 0.009225 2.05021 0.04640 20.46293 0.014975 0.000455 0.009169 2.03884 8.19458 21.57076 -0.017284 -0.015628 -0.001840 5.65544 4.99670 20.46293 0.014975 0.000455 0.009169 5.64407 3.24429 21.57076 -0.017284 -0.015628 -0.001840 0.90808 4.96296 20.51751 0.031905 0.016957 0.020312 0.94908 3.21814 21.53756 0.028344 -0.015252 0.022424 4.51331 0.01266 20.51751 0.031905 0.016957 0.020312 4.55432 8.16844 21.53756 0.028344 -0.015252 0.022424 1.88513 6.09540 19.90910 -0.007311 0.003015 0.015817 1.80531 1.96812 21.70016 0.008453 0.019068 -0.001756 5.49037 1.14511 19.90910 -0.007311 0.003015 0.015817 5.41055 6.91842 21.70016 0.008453 0.019068 -0.001756 2.71512 5.88996 23.29363 -0.003681 0.001930 -0.011101 2.45153 3.19132 18.87225 -0.011370 0.004423 0.004345 6.32036 0.93967 23.29363 -0.003681 0.001930 -0.011101 6.05676 8.14162 18.87225 -0.011370 0.004423 0.004345 -0.36105 -0.40689 23.88466 -0.014485 0.009211 -0.012422 0.45183 8.01215 18.88731 0.010423 -0.001343 0.001475 3.24418 4.54341 23.88466 -0.014485 0.009211 -0.012422 4.05707 3.06185 18.88731 0.010423 -0.001343 0.001475 ----------------------------------------------------------------------------------- total drift: 0.008625 -0.004234 0.001413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8096468410 eV energy without entropy= -504.8096468410 energy(sigma->0) = -504.80964684 d Force = 0.3459287E-03[ 0.416E-04, 0.650E-03] d Energy = 0.3515716E-03-0.564E-05 d Force =-0.1603867E+02[-0.160E+02,-0.160E+02] d Ewald =-0.1603867E+02-0.334E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3349929E-02 (-0.1849467E+00) number of electron 320.0000001 magnetization augmentation part 24.2864856 magnetization free energy = -0.499470361541E+03 energy without entropy= -0.499470361541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3769242E-02 (-0.4139235E-02) number of electron 320.0000001 magnetization augmentation part 24.2851880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 0.9625 free energy = -0.499474130783E+03 energy without entropy= -0.499474130783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2430600E-03 (-0.9533457E-04) number of electron 320.0000001 magnetization augmentation part 24.2858853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 0.9169 1.9293 free energy = -0.499473887722E+03 energy without entropy= -0.499473887722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9433570E-05 (-0.6115922E-04) number of electron 320.0000001 magnetization augmentation part 24.2861818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.2459 0.9559 0.9559 free energy = -0.499473878289E+03 energy without entropy= -0.499473878289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2644163E-05 (-0.1062599E-04) number of electron 320.0000001 magnetization augmentation part 24.2860197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.4658 0.8835 1.0611 1.0611 free energy = -0.499473880933E+03 energy without entropy= -0.499473880933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6096998E-05 (-0.1363343E-05) number of electron 320.0000001 magnetization augmentation part 24.2860197 magnetization free energy = -0.499473887030E+03 energy without entropy= -0.499473887030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6439 2 -41.6439 3 -44.6475 4 -44.6475 5-100.1010 6 -96.0636 7-100.1010 8 -96.0636 9 -79.8626 10 -75.7325 11 -79.8626 12 -75.7325 13 -80.2019 14 -75.3368 15 -80.2019 16 -75.3368 17 -79.4395 18 -76.1850 19 -79.4395 20 -76.1850 21 -79.7853 22 -75.9740 23 -79.7853 24 -75.9740 25 -78.5468 26 -77.1205 27 -78.5468 28 -77.1205 29 -78.5147 30 -76.6453 31 -78.5147 32 -76.6453 33 -77.5636 34 -77.3193 35 -77.5636 36 -77.3193 37 -80.7880 38 -80.7447 39 -80.7880 40 -80.7447 41 -80.7321 42 -80.5819 43 -80.7321 44 -80.5819 45 -81.6460 46 -79.9050 47 -81.6460 48 -79.9050 49 -42.4948 50 -39.3876 51 -42.4948 52 -39.3876 53 -42.3125 54 -40.5709 55 -42.3125 56 -40.5709 57 -42.3393 58 -39.8593 59 -42.3393 60 -39.8593 61 -42.0564 62 -39.7874 63 -42.0564 64 -39.7874 65 -41.3896 66 -39.6828 67 -41.3896 68 -39.6828 69 -40.0310 70 -41.0580 71 -40.0310 72 -41.0580 73 -43.7982 74 -44.1695 75 -43.7982 76 -44.1695 77 -44.1532 78 -44.1533 79 -44.1532 80 -44.1533 81 -44.0677 82 -44.0634 83 -44.0677 84 -44.0634 85 -43.4839 86 -44.0775 87 -43.4839 88 -44.0775 89 -45.4660 90 -43.3044 91 -45.4660 92 -43.3044 93 -45.4766 94 -43.2471 95 -45.4766 96 -43.2471 E-fermi : -1.7143 XC(G=0): -4.2329 alpha+bet : -3.1374 Fermi energy: -1.7143482010 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5531 2.00000 2 -28.5349 2.00000 3 -26.3435 2.00000 4 -26.3334 2.00000 5 -25.7390 2.00000 6 -25.6425 2.00000 7 -25.5515 2.00000 8 -25.4659 2.00000 9 -25.4351 2.00000 10 -25.2037 2.00000 11 -25.0891 2.00000 12 -25.0390 2.00000 13 -24.6394 2.00000 14 -24.6305 2.00000 15 -24.4728 2.00000 16 -24.4508 2.00000 17 -24.4104 2.00000 18 -24.3922 2.00000 19 -24.3487 2.00000 20 -24.3316 2.00000 21 -24.1630 2.00000 22 -24.0642 2.00000 23 -23.3354 2.00000 24 -23.3083 2.00000 25 -23.2208 2.00000 26 -23.2158 2.00000 27 -22.1965 2.00000 28 -22.1956 2.00000 29 -21.8483 2.00000 30 -21.8430 2.00000 31 -21.6539 2.00000 32 -21.5721 2.00000 33 -21.3161 2.00000 34 -21.2066 2.00000 35 -20.4137 2.00000 36 -20.3481 2.00000 37 -20.3213 2.00000 38 -20.2918 2.00000 39 -20.1248 2.00000 40 -20.0524 2.00000 41 -14.8491 2.00000 42 -14.4636 2.00000 43 -14.1958 2.00000 44 -14.1716 2.00000 45 -13.8721 2.00000 46 -13.7537 2.00000 47 -13.4933 2.00000 48 -13.1619 2.00000 49 -12.9682 2.00000 50 -12.8434 2.00000 51 -12.8380 2.00000 52 -12.8361 2.00000 53 -12.6209 2.00000 54 -12.5890 2.00000 55 -12.0603 2.00000 56 -11.8668 2.00000 57 -11.8122 2.00000 58 -11.6610 2.00000 59 -11.6116 2.00000 60 -11.3341 2.00000 61 -11.3124 2.00000 62 -11.2385 2.00000 63 -11.0784 2.00000 64 -10.9445 2.00000 65 -10.8383 2.00000 66 -10.7382 2.00000 67 -10.7250 2.00000 68 -10.7093 2.00000 69 -10.5967 2.00000 70 -10.5032 2.00000 71 -10.4023 2.00000 72 -10.2742 2.00000 73 -10.2030 2.00000 74 -10.0698 2.00000 75 -10.0467 2.00000 76 -10.0455 2.00000 77 -9.9975 2.00000 78 -9.7784 2.00000 79 -9.7582 2.00000 80 -9.7499 2.00000 81 -9.7332 2.00000 82 -9.6360 2.00000 83 -9.6076 2.00000 84 -9.4847 2.00000 85 -9.1806 2.00000 86 -8.8904 2.00000 87 -8.7510 2.00000 88 -8.6835 2.00000 89 -8.5346 2.00000 90 -8.4874 2.00000 91 -8.4821 2.00000 92 -8.3752 2.00000 93 -8.3712 2.00000 94 -8.3191 2.00000 95 -8.2341 2.00000 96 -8.2106 2.00000 97 -8.1146 2.00000 98 -8.1133 2.00000 99 -7.9992 2.00000 100 -7.9823 2.00000 101 -7.9256 2.00000 102 -7.9249 2.00000 103 -7.9129 2.00000 104 -7.8622 2.00000 105 -7.8494 2.00000 106 -7.8367 2.00000 107 -7.7759 2.00000 108 -7.7581 2.00000 109 -7.7367 2.00000 110 -7.5452 2.00000 111 -7.5422 2.00000 112 -7.5090 2.00000 113 -7.4800 2.00000 114 -7.3302 2.00000 115 -7.1736 2.00000 116 -6.9697 2.00000 117 -6.8105 2.00000 118 -6.8042 2.00000 119 -6.7982 2.00000 120 -6.7564 2.00000 121 -6.7150 2.00000 122 -6.6813 2.00000 123 -6.5247 2.00000 124 -6.5174 2.00000 125 -6.3538 2.00000 126 -6.3404 2.00000 127 -6.2563 2.00000 128 -6.2524 2.00000 129 -6.2016 2.00000 130 -6.0780 2.00000 131 -6.0595 2.00000 132 -6.0012 2.00000 133 -5.4054 2.00000 134 -5.3630 2.00000 135 -5.3586 2.00000 136 -5.2460 2.00000 137 -5.0879 2.00000 138 -5.0228 2.00000 139 -4.8906 2.00000 140 -4.7775 2.00000 141 -4.5389 2.00000 142 -4.5134 2.00000 143 -4.4602 2.00000 144 -4.3029 2.00000 145 -4.2867 2.00000 146 -4.1907 2.00000 147 -3.9552 2.00000 148 -3.9330 2.00000 149 -3.8339 2.00000 150 -3.8280 2.00000 151 -3.7287 2.00000 152 -3.7079 2.00000 153 -3.5577 2.00000 154 -3.4395 2.00000 155 -2.4930 2.00000 156 -2.4380 2.00000 157 -2.2785 2.00000 158 -2.1748 2.00000 159 -1.9800 2.00000 160 -1.9554 2.00000 161 -1.4783 0.00000 162 -0.2458 0.00000 163 0.0153 0.00000 164 0.4079 0.00000 165 1.0233 0.00000 166 1.2537 0.00000 167 1.5914 0.00000 168 1.8395 0.00000 169 1.9571 0.00000 170 1.9865 0.00000 171 2.0113 0.00000 172 2.2963 0.00000 173 2.4622 0.00000 174 2.4777 0.00000 175 2.6670 0.00000 176 2.7612 0.00000 177 2.8860 0.00000 178 2.9200 0.00000 179 2.9680 0.00000 180 3.0033 0.00000 181 3.0273 0.00000 182 3.1777 0.00000 183 3.2362 0.00000 184 3.3091 0.00000 185 3.4452 0.00000 186 3.4568 0.00000 187 3.5092 0.00000 188 3.7200 0.00000 189 3.7418 0.00000 190 3.7885 0.00000 191 3.8295 0.00000 192 3.9417 0.00000 193 4.1042 0.00000 194 4.1212 0.00000 195 4.1430 0.00000 196 4.2038 0.00000 197 4.2508 0.00000 198 4.4552 0.00000 199 4.4945 0.00000 200 4.5566 0.00000 201 4.7316 0.00000 202 5.0118 0.00000 203 5.0365 0.00000 204 5.0634 0.00000 205 5.1453 0.00000 206 5.2187 0.00000 207 5.2294 0.00000 208 5.2956 0.00000 209 5.3235 0.00000 210 5.3611 0.00000 211 5.4483 0.00000 212 5.5008 0.00000 213 5.5238 0.00000 214 5.5666 0.00000 215 5.6333 0.00000 216 5.6602 0.00000 217 5.7401 0.00000 218 5.7944 0.00000 219 5.7958 0.00000 220 5.8366 0.00000 221 5.8667 0.00000 222 5.9498 0.00000 223 5.9717 0.00000 224 6.0571 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5465 2.00000 2 -28.5373 2.00000 3 -26.3405 2.00000 4 -26.3354 2.00000 5 -25.7205 2.00000 6 -25.6747 2.00000 7 -25.5259 2.00000 8 -25.4851 2.00000 9 -25.3889 2.00000 10 -25.2742 2.00000 11 -25.0808 2.00000 12 -25.0568 2.00000 13 -24.6894 2.00000 14 -24.6776 2.00000 15 -24.4668 2.00000 16 -24.4638 2.00000 17 -24.4555 2.00000 18 -24.4486 2.00000 19 -24.2319 2.00000 20 -24.2016 2.00000 21 -24.1418 2.00000 22 -24.0670 2.00000 23 -23.3310 2.00000 24 -23.3176 2.00000 25 -23.2181 2.00000 26 -23.2159 2.00000 27 -22.1931 2.00000 28 -22.1923 2.00000 29 -21.8802 2.00000 30 -21.8795 2.00000 31 -21.6066 2.00000 32 -21.5658 2.00000 33 -21.2803 2.00000 34 -21.2283 2.00000 35 -20.3959 2.00000 36 -20.3585 2.00000 37 -20.3237 2.00000 38 -20.3134 2.00000 39 -20.1019 2.00000 40 -20.0658 2.00000 41 -14.8220 2.00000 42 -14.6489 2.00000 43 -14.1901 2.00000 44 -14.1773 2.00000 45 -13.8793 2.00000 46 -13.8052 2.00000 47 -13.3520 2.00000 48 -13.2729 2.00000 49 -13.0976 2.00000 50 -13.0588 2.00000 51 -12.7989 2.00000 52 -12.7720 2.00000 53 -12.5812 2.00000 54 -12.5225 2.00000 55 -11.9836 2.00000 56 -11.9455 2.00000 57 -11.6178 2.00000 58 -11.5377 2.00000 59 -11.5195 2.00000 60 -11.2920 2.00000 61 -11.2705 2.00000 62 -11.2664 2.00000 63 -11.0202 2.00000 64 -10.9411 2.00000 65 -10.8421 2.00000 66 -10.8005 2.00000 67 -10.7709 2.00000 68 -10.6559 2.00000 69 -10.5689 2.00000 70 -10.4962 2.00000 71 -10.3046 2.00000 72 -10.2434 2.00000 73 -10.1334 2.00000 74 -10.1030 2.00000 75 -10.0657 2.00000 76 -10.0153 2.00000 77 -9.9882 2.00000 78 -9.9878 2.00000 79 -9.7501 2.00000 80 -9.7465 2.00000 81 -9.7117 2.00000 82 -9.6045 2.00000 83 -9.5528 2.00000 84 -9.4532 2.00000 85 -9.1390 2.00000 86 -8.9014 2.00000 87 -8.8257 2.00000 88 -8.7149 2.00000 89 -8.5879 2.00000 90 -8.5522 2.00000 91 -8.3929 2.00000 92 -8.3680 2.00000 93 -8.3318 2.00000 94 -8.3015 2.00000 95 -8.2329 2.00000 96 -8.1717 2.00000 97 -8.1277 2.00000 98 -8.1219 2.00000 99 -8.0742 2.00000 100 -8.0454 2.00000 101 -8.0303 2.00000 102 -7.9890 2.00000 103 -7.9573 2.00000 104 -7.8522 2.00000 105 -7.8322 2.00000 106 -7.7772 2.00000 107 -7.7732 2.00000 108 -7.7174 2.00000 109 -7.6704 2.00000 110 -7.5644 2.00000 111 -7.5252 2.00000 112 -7.5239 2.00000 113 -7.4828 2.00000 114 -7.4793 2.00000 115 -7.1031 2.00000 116 -7.0532 2.00000 117 -6.8393 2.00000 118 -6.8364 2.00000 119 -6.7574 2.00000 120 -6.7266 2.00000 121 -6.7172 2.00000 122 -6.6813 2.00000 123 -6.4441 2.00000 124 -6.4346 2.00000 125 -6.3636 2.00000 126 -6.3494 2.00000 127 -6.3012 2.00000 128 -6.2263 2.00000 129 -6.2003 2.00000 130 -6.1778 2.00000 131 -6.1116 2.00000 132 -6.0888 2.00000 133 -5.4358 2.00000 134 -5.4070 2.00000 135 -5.3309 2.00000 136 -5.2559 2.00000 137 -5.0567 2.00000 138 -5.0197 2.00000 139 -4.8654 2.00000 140 -4.8178 2.00000 141 -4.5341 2.00000 142 -4.5285 2.00000 143 -4.3950 2.00000 144 -4.3325 2.00000 145 -4.2962 2.00000 146 -4.2629 2.00000 147 -3.9695 2.00000 148 -3.9630 2.00000 149 -3.8162 2.00000 150 -3.7974 2.00000 151 -3.7299 2.00000 152 -3.7279 2.00000 153 -3.5183 2.00000 154 -3.4589 2.00000 155 -2.4659 2.00000 156 -2.4400 2.00000 157 -2.2495 2.00000 158 -2.1982 2.00000 159 -1.9807 2.00000 160 -1.9688 2.00000 161 -1.1271 0.00000 162 -0.4151 0.00000 163 0.3585 0.00000 164 0.5375 0.00000 165 0.7292 0.00000 166 1.2286 0.00000 167 1.4618 0.00000 168 1.6881 0.00000 169 1.8514 0.00000 170 1.8800 0.00000 171 2.1794 0.00000 172 2.3555 0.00000 173 2.4720 0.00000 174 2.4837 0.00000 175 2.5769 0.00000 176 2.7147 0.00000 177 2.8265 0.00000 178 2.8856 0.00000 179 3.0600 0.00000 180 3.0868 0.00000 181 3.1134 0.00000 182 3.1685 0.00000 183 3.3035 0.00000 184 3.3768 0.00000 185 3.3951 0.00000 186 3.4739 0.00000 187 3.5275 0.00000 188 3.6037 0.00000 189 3.7872 0.00000 190 3.8387 0.00000 191 3.9278 0.00000 192 4.0121 0.00000 193 4.2153 0.00000 194 4.2652 0.00000 195 4.3303 0.00000 196 4.3625 0.00000 197 4.3912 0.00000 198 4.5136 0.00000 199 4.6086 0.00000 200 4.6303 0.00000 201 4.7785 0.00000 202 4.8101 0.00000 203 4.8719 0.00000 204 5.0056 0.00000 205 5.0390 0.00000 206 5.0944 0.00000 207 5.1383 0.00000 208 5.2335 0.00000 209 5.2724 0.00000 210 5.3830 0.00000 211 5.4169 0.00000 212 5.4364 0.00000 213 5.5569 0.00000 214 5.5761 0.00000 215 5.6540 0.00000 216 5.6728 0.00000 217 5.7363 0.00000 218 5.7741 0.00000 219 5.8063 0.00000 220 5.8181 0.00000 221 5.8917 0.00000 222 5.9301 0.00000 223 6.0189 0.00000 224 6.0398 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5441 2.00000 2 -28.5441 2.00000 3 -26.3383 2.00000 4 -26.3383 2.00000 5 -25.6862 2.00000 6 -25.6862 2.00000 7 -25.5627 2.00000 8 -25.5627 2.00000 9 -25.2414 2.00000 10 -25.2414 2.00000 11 -25.0982 2.00000 12 -25.0982 2.00000 13 -24.6331 2.00000 14 -24.6331 2.00000 15 -24.4619 2.00000 16 -24.4619 2.00000 17 -24.4009 2.00000 18 -24.4009 2.00000 19 -24.3404 2.00000 20 -24.3404 2.00000 21 -24.1097 2.00000 22 -24.1097 2.00000 23 -23.3225 2.00000 24 -23.3225 2.00000 25 -23.2182 2.00000 26 -23.2182 2.00000 27 -22.1961 2.00000 28 -22.1961 2.00000 29 -21.8468 2.00000 30 -21.8468 2.00000 31 -21.6114 2.00000 32 -21.6114 2.00000 33 -21.2653 2.00000 34 -21.2653 2.00000 35 -20.3775 2.00000 36 -20.3775 2.00000 37 -20.3051 2.00000 38 -20.3051 2.00000 39 -20.0897 2.00000 40 -20.0897 2.00000 41 -14.7068 2.00000 42 -14.7068 2.00000 43 -14.1831 2.00000 44 -14.1831 2.00000 45 -13.6410 2.00000 46 -13.6410 2.00000 47 -13.4666 2.00000 48 -13.4666 2.00000 49 -12.9220 2.00000 50 -12.9220 2.00000 51 -12.8137 2.00000 52 -12.8137 2.00000 53 -12.6494 2.00000 54 -12.6494 2.00000 55 -11.9229 2.00000 56 -11.9229 2.00000 57 -11.6742 2.00000 58 -11.6742 2.00000 59 -11.5033 2.00000 60 -11.5033 2.00000 61 -11.2990 2.00000 62 -11.2990 2.00000 63 -10.9788 2.00000 64 -10.9788 2.00000 65 -10.8154 2.00000 66 -10.8154 2.00000 67 -10.7626 2.00000 68 -10.7626 2.00000 69 -10.5697 2.00000 70 -10.5697 2.00000 71 -10.3215 2.00000 72 -10.3215 2.00000 73 -10.1155 2.00000 74 -10.1155 2.00000 75 -10.0372 2.00000 76 -10.0372 2.00000 77 -9.8560 2.00000 78 -9.8560 2.00000 79 -9.7491 2.00000 80 -9.7491 2.00000 81 -9.6921 2.00000 82 -9.6921 2.00000 83 -9.5756 2.00000 84 -9.5756 2.00000 85 -9.0028 2.00000 86 -9.0028 2.00000 87 -8.7108 2.00000 88 -8.7108 2.00000 89 -8.5177 2.00000 90 -8.5177 2.00000 91 -8.4628 2.00000 92 -8.4628 2.00000 93 -8.3296 2.00000 94 -8.3296 2.00000 95 -8.1851 2.00000 96 -8.1851 2.00000 97 -8.1301 2.00000 98 -8.1301 2.00000 99 -8.0360 2.00000 100 -8.0360 2.00000 101 -7.9783 2.00000 102 -7.9783 2.00000 103 -7.8674 2.00000 104 -7.8674 2.00000 105 -7.7805 2.00000 106 -7.7805 2.00000 107 -7.7441 2.00000 108 -7.7441 2.00000 109 -7.5944 2.00000 110 -7.5944 2.00000 111 -7.5060 2.00000 112 -7.5060 2.00000 113 -7.4808 2.00000 114 -7.4808 2.00000 115 -7.1197 2.00000 116 -7.1197 2.00000 117 -6.8893 2.00000 118 -6.8893 2.00000 119 -6.7218 2.00000 120 -6.7218 2.00000 121 -6.7059 2.00000 122 -6.7059 2.00000 123 -6.4649 2.00000 124 -6.4649 2.00000 125 -6.3307 2.00000 126 -6.3307 2.00000 127 -6.2314 2.00000 128 -6.2314 2.00000 129 -6.1775 2.00000 130 -6.1775 2.00000 131 -6.0357 2.00000 132 -6.0357 2.00000 133 -5.3638 2.00000 134 -5.3638 2.00000 135 -5.2984 2.00000 136 -5.2984 2.00000 137 -5.0644 2.00000 138 -5.0644 2.00000 139 -4.8266 2.00000 140 -4.8266 2.00000 141 -4.5147 2.00000 142 -4.5147 2.00000 143 -4.3561 2.00000 144 -4.3561 2.00000 145 -4.2887 2.00000 146 -4.2887 2.00000 147 -3.9576 2.00000 148 -3.9576 2.00000 149 -3.8012 2.00000 150 -3.8012 2.00000 151 -3.7479 2.00000 152 -3.7479 2.00000 153 -3.4922 2.00000 154 -3.4922 2.00000 155 -2.4576 2.00000 156 -2.4576 2.00000 157 -2.2265 2.00000 158 -2.2265 2.00000 159 -1.9728 2.00000 160 -1.9728 2.00000 161 -1.0466 0.00000 162 -1.0466 0.00000 163 0.4171 0.00000 164 0.4171 0.00000 165 1.2427 0.00000 166 1.2427 0.00000 167 1.5892 0.00000 168 1.5892 0.00000 169 1.9595 0.00000 170 1.9595 0.00000 171 2.1944 0.00000 172 2.1944 0.00000 173 2.5045 0.00000 174 2.5045 0.00000 175 2.6490 0.00000 176 2.6490 0.00000 177 2.8961 0.00000 178 2.8961 0.00000 179 2.9820 0.00000 180 2.9820 0.00000 181 3.1064 0.00000 182 3.1064 0.00000 183 3.2161 0.00000 184 3.2161 0.00000 185 3.4696 0.00000 186 3.4696 0.00000 187 3.5861 0.00000 188 3.5861 0.00000 189 3.6770 0.00000 190 3.6770 0.00000 191 3.9107 0.00000 192 3.9107 0.00000 193 4.2696 0.00000 194 4.2696 0.00000 195 4.3669 0.00000 196 4.3669 0.00000 197 4.4850 0.00000 198 4.4850 0.00000 199 4.6147 0.00000 200 4.6147 0.00000 201 4.8083 0.00000 202 4.8083 0.00000 203 4.9261 0.00000 204 4.9261 0.00000 205 4.9900 0.00000 206 4.9900 0.00000 207 5.2100 0.00000 208 5.2100 0.00000 209 5.2596 0.00000 210 5.2596 0.00000 211 5.4532 0.00000 212 5.4532 0.00000 213 5.5076 0.00000 214 5.5076 0.00000 215 5.6107 0.00000 216 5.6107 0.00000 217 5.7362 0.00000 218 5.7362 0.00000 219 5.8678 0.00000 220 5.8678 0.00000 221 5.9204 0.00000 222 5.9204 0.00000 223 5.9976 0.00000 224 5.9976 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5420 2.00000 2 -28.5417 2.00000 3 -26.3390 2.00000 4 -26.3367 2.00000 5 -25.6821 2.00000 6 -25.6636 2.00000 7 -25.5905 2.00000 8 -25.5757 2.00000 9 -25.2352 2.00000 10 -25.2217 2.00000 11 -25.1168 2.00000 12 -25.1162 2.00000 13 -24.6954 2.00000 14 -24.6904 2.00000 15 -24.4621 2.00000 16 -24.4618 2.00000 17 -24.4595 2.00000 18 -24.4454 2.00000 19 -24.2199 2.00000 20 -24.2170 2.00000 21 -24.0994 2.00000 22 -24.0981 2.00000 23 -23.3306 2.00000 24 -23.3174 2.00000 25 -23.2180 2.00000 26 -23.2170 2.00000 27 -22.1940 2.00000 28 -22.1914 2.00000 29 -21.8879 2.00000 30 -21.8769 2.00000 31 -21.5975 2.00000 32 -21.5626 2.00000 33 -21.2845 2.00000 34 -21.2310 2.00000 35 -20.3991 2.00000 36 -20.3568 2.00000 37 -20.3215 2.00000 38 -20.3142 2.00000 39 -20.1086 2.00000 40 -20.0591 2.00000 41 -14.7702 2.00000 42 -14.7365 2.00000 43 -14.1906 2.00000 44 -14.1755 2.00000 45 -13.7496 2.00000 46 -13.7467 2.00000 47 -13.4362 2.00000 48 -13.3767 2.00000 49 -13.1034 2.00000 50 -13.0618 2.00000 51 -12.8230 2.00000 52 -12.7724 2.00000 53 -12.5565 2.00000 54 -12.5558 2.00000 55 -11.8745 2.00000 56 -11.7932 2.00000 57 -11.7014 2.00000 58 -11.6751 2.00000 59 -11.4723 2.00000 60 -11.3340 2.00000 61 -11.3199 2.00000 62 -11.1708 2.00000 63 -11.0120 2.00000 64 -10.9417 2.00000 65 -10.8453 2.00000 66 -10.8311 2.00000 67 -10.7881 2.00000 68 -10.6777 2.00000 69 -10.6070 2.00000 70 -10.4360 2.00000 71 -10.2740 2.00000 72 -10.2308 2.00000 73 -10.1088 2.00000 74 -10.1054 2.00000 75 -10.0595 2.00000 76 -10.0064 2.00000 77 -9.9967 2.00000 78 -9.9722 2.00000 79 -9.7214 2.00000 80 -9.7043 2.00000 81 -9.7028 2.00000 82 -9.6774 2.00000 83 -9.5346 2.00000 84 -9.5309 2.00000 85 -9.0890 2.00000 86 -9.0366 2.00000 87 -8.7613 2.00000 88 -8.7538 2.00000 89 -8.6286 2.00000 90 -8.5569 2.00000 91 -8.3928 2.00000 92 -8.3665 2.00000 93 -8.3079 2.00000 94 -8.3009 2.00000 95 -8.2038 2.00000 96 -8.1974 2.00000 97 -8.1326 2.00000 98 -8.1216 2.00000 99 -8.1052 2.00000 100 -8.0691 2.00000 101 -8.0044 2.00000 102 -7.9908 2.00000 103 -7.8956 2.00000 104 -7.8694 2.00000 105 -7.7911 2.00000 106 -7.7784 2.00000 107 -7.6888 2.00000 108 -7.6714 2.00000 109 -7.6182 2.00000 110 -7.5851 2.00000 111 -7.5758 2.00000 112 -7.4974 2.00000 113 -7.4824 2.00000 114 -7.4403 2.00000 115 -7.2028 2.00000 116 -7.0596 2.00000 117 -6.9996 2.00000 118 -6.7793 2.00000 119 -6.7589 2.00000 120 -6.7334 2.00000 121 -6.7094 2.00000 122 -6.6589 2.00000 123 -6.4866 2.00000 124 -6.3996 2.00000 125 -6.3759 2.00000 126 -6.3035 2.00000 127 -6.2916 2.00000 128 -6.2441 2.00000 129 -6.2005 2.00000 130 -6.1947 2.00000 131 -6.0965 2.00000 132 -6.0953 2.00000 133 -5.4659 2.00000 134 -5.3754 2.00000 135 -5.3170 2.00000 136 -5.2352 2.00000 137 -5.0521 2.00000 138 -5.0127 2.00000 139 -4.8752 2.00000 140 -4.8477 2.00000 141 -4.5599 2.00000 142 -4.4599 2.00000 143 -4.4252 2.00000 144 -4.3525 2.00000 145 -4.2797 2.00000 146 -4.2611 2.00000 147 -3.9668 2.00000 148 -3.9564 2.00000 149 -3.8477 2.00000 150 -3.7752 2.00000 151 -3.7436 2.00000 152 -3.7364 2.00000 153 -3.5003 2.00000 154 -3.4599 2.00000 155 -2.4770 2.00000 156 -2.4372 2.00000 157 -2.2597 2.00000 158 -2.1832 2.00000 159 -1.9830 2.00000 160 -1.9621 2.00000 161 -0.8351 0.00000 162 -0.7317 0.00000 163 0.2693 0.00000 164 0.3214 0.00000 165 0.9970 0.00000 166 1.0642 0.00000 167 1.5295 0.00000 168 1.7107 0.00000 169 2.0600 0.00000 170 2.1018 0.00000 171 2.2662 0.00000 172 2.2847 0.00000 173 2.4424 0.00000 174 2.5678 0.00000 175 2.6797 0.00000 176 2.6899 0.00000 177 2.8043 0.00000 178 2.9233 0.00000 179 3.0269 0.00000 180 3.1106 0.00000 181 3.1239 0.00000 182 3.1644 0.00000 183 3.2622 0.00000 184 3.2664 0.00000 185 3.3412 0.00000 186 3.4610 0.00000 187 3.5461 0.00000 188 3.5856 0.00000 189 3.6830 0.00000 190 3.7060 0.00000 191 3.9314 0.00000 192 3.9433 0.00000 193 4.1586 0.00000 194 4.1612 0.00000 195 4.3089 0.00000 196 4.4030 0.00000 197 4.5152 0.00000 198 4.5257 0.00000 199 4.6742 0.00000 200 4.6749 0.00000 201 4.7937 0.00000 202 4.8379 0.00000 203 4.8444 0.00000 204 4.9610 0.00000 205 4.9660 0.00000 206 5.0062 0.00000 207 5.0661 0.00000 208 5.1762 0.00000 209 5.2198 0.00000 210 5.3406 0.00000 211 5.4021 0.00000 212 5.4650 0.00000 213 5.5852 0.00000 214 5.6004 0.00000 215 5.6400 0.00000 216 5.6479 0.00000 217 5.6852 0.00000 218 5.6995 0.00000 219 5.7555 0.00000 220 5.8365 0.00000 221 5.8625 0.00000 222 5.9016 0.00000 223 5.9312 0.00000 224 5.9860 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.685 30.973 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.010 -0.041 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.010 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.003 -0.006 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.002 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288930 Edisp (eV): -5.33714 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79322.27750 79757.50417-86275.64499 -393.39123 376.93731 329.98094 Hartree 84111.60452 84445.47624-78504.02649 -206.42097 182.44387 192.68508 E(xc) -1470.76995 -1470.06722 -1473.66141 -0.94808 1.03403 0.89888 Local ************************160416.69676 564.95980 -520.39242 -495.32058 n-local -843.12860 -834.94236 -857.24407 -2.61848 0.68747 1.04450 augment 207.64326 208.35291 219.78749 2.20547 -2.54379 -1.66766 Kinetic 6076.82835 6073.03003 6264.18874 36.39300 -38.00251 -28.39019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77589 -6.59726 -5.92205 0.10506 -0.08119 -0.00643 ------------------------------------------------------------------------------------- Total 3.27866 0.48712 -3.08738 0.28458 0.08278 -0.77546 in kB 2.83014 0.42049 -2.66503 0.24565 0.07146 -0.66938 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+01 0.363E+00 0.147E+03 -.288E+01 -.159E-01 -.148E+03 -.739E+00 -.366E+00 0.141E+01 -.346E-04 -.134E-03 0.830E-04 0.362E+01 0.363E+00 0.147E+03 -.288E+01 -.159E-01 -.148E+03 -.739E+00 -.366E+00 0.141E+01 -.346E-04 -.134E-03 0.830E-04 -.117E+01 0.906E+00 -.282E+03 0.934E+00 -.155E+01 0.281E+03 0.241E+00 0.638E+00 0.108E+01 -.340E-03 -.145E-04 -.105E-02 -.117E+01 0.906E+00 -.282E+03 0.934E+00 -.155E+01 0.281E+03 0.241E+00 0.638E+00 0.108E+01 -.340E-03 -.145E-04 -.105E-02 -.614E+01 -.466E+01 -.292E+03 0.507E+01 0.625E+01 0.286E+03 0.104E+01 -.161E+01 0.587E+01 0.178E-02 0.137E-02 -.162E-02 0.348E+01 0.287E+01 0.994E+03 -.470E+01 -.579E+01 -.100E+04 0.125E+01 0.287E+01 0.599E+01 -.148E-02 0.718E-03 0.247E-03 -.614E+01 -.466E+01 -.292E+03 0.507E+01 0.625E+01 0.286E+03 0.104E+01 -.161E+01 0.587E+01 0.178E-02 0.137E-02 -.162E-02 0.348E+01 0.287E+01 0.994E+03 -.470E+01 -.579E+01 -.100E+04 0.125E+01 0.287E+01 0.599E+01 -.148E-02 0.718E-03 0.247E-03 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.176E+03 -.358E+02 0.223E+02 0.955E+01 -.948E-03 0.100E-02 -.138E-03 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 0.841E-02 -.545E-02 0.214E-02 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.176E+03 -.358E+02 0.223E+02 0.955E+01 -.948E-03 0.100E-02 -.138E-03 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 0.841E-02 -.545E-02 0.214E-02 -.997E+01 -.849E+02 -.870E+03 0.113E+02 0.953E+02 0.900E+03 -.140E+01 -.104E+02 -.306E+02 -.844E-03 -.489E-03 -.178E-02 -.182E+02 0.235E+03 0.125E+04 0.218E+02 -.277E+03 -.128E+04 -.358E+01 0.423E+02 0.326E+02 0.680E-02 -.508E-03 0.524E-02 -.997E+01 -.849E+02 -.870E+03 0.113E+02 0.953E+02 0.900E+03 -.140E+01 -.104E+02 -.306E+02 -.844E-03 -.489E-03 -.178E-02 -.182E+02 0.235E+03 0.125E+04 0.218E+02 -.277E+03 -.128E+04 -.358E+01 0.423E+02 0.326E+02 0.680E-02 -.508E-03 0.524E-02 0.336E+00 -.207E+03 0.248E+02 -.892E+00 0.249E+03 -.547E+02 0.533E+00 -.415E+02 0.298E+02 0.212E-02 0.580E-03 -.166E-04 0.619E+02 0.995E+02 0.478E+03 -.670E+02 -.113E+03 -.448E+03 0.514E+01 0.133E+02 -.296E+02 0.290E-02 0.126E-02 -.223E-03 0.336E+00 -.207E+03 0.248E+02 -.892E+00 0.249E+03 -.547E+02 0.533E+00 -.415E+02 0.298E+02 0.212E-02 0.580E-03 -.166E-04 0.619E+02 0.995E+02 0.478E+03 -.670E+02 -.113E+03 -.448E+03 0.514E+01 0.133E+02 -.296E+02 0.290E-02 0.126E-02 -.223E-03 0.176E+03 0.141E+03 -.224E+03 -.211E+03 -.167E+03 0.215E+03 0.345E+02 0.261E+02 0.908E+01 -.461E-02 -.113E-02 -.433E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.718E+01 0.431E-02 -.955E-03 0.236E-02 0.176E+03 0.141E+03 -.224E+03 -.211E+03 -.167E+03 0.215E+03 0.345E+02 0.261E+02 0.908E+01 -.461E-02 -.113E-02 -.433E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.718E+01 0.431E-02 -.955E-03 0.236E-02 -.111E+02 -.169E+02 0.201E+03 -.127E+01 0.109E+02 -.237E+03 0.123E+02 0.597E+01 0.362E+02 0.514E-02 -.570E-03 -.552E-03 0.198E+02 0.292E+02 0.601E+03 -.110E+02 -.405E+02 -.574E+03 -.878E+01 0.113E+02 -.269E+02 0.754E-02 -.513E-02 -.597E-03 -.111E+02 -.169E+02 0.201E+03 -.127E+01 0.109E+02 -.237E+03 0.123E+02 0.597E+01 0.362E+02 0.514E-02 -.570E-03 -.552E-03 0.198E+02 0.292E+02 0.601E+03 -.110E+02 -.405E+02 -.574E+03 -.878E+01 0.113E+02 -.269E+02 0.754E-02 -.513E-02 -.597E-03 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.518E+02 -.733E+02 -.352E+02 0.117E+02 -.205E+02 0.843E-03 -.582E-02 0.328E-03 0.474E+02 -.550E+02 0.747E+03 -.713E+02 0.633E+02 -.737E+03 0.239E+02 -.835E+01 -.102E+02 0.179E-02 0.213E-02 -.199E-02 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.518E+02 -.733E+02 -.352E+02 0.117E+02 -.205E+02 0.843E-03 -.582E-02 0.328E-03 0.474E+02 -.550E+02 0.747E+03 -.713E+02 0.633E+02 -.737E+03 0.239E+02 -.835E+01 -.102E+02 0.179E-02 0.213E-02 -.199E-02 0.531E+02 -.285E+02 0.177E+03 -.744E+02 0.390E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.385E-02 0.474E-03 0.200E-03 -.567E+02 -.107E+02 0.513E+03 0.425E+02 -.256E+01 -.486E+03 0.142E+02 0.133E+02 -.262E+02 0.309E-02 0.124E-04 0.397E-02 0.531E+02 -.285E+02 0.177E+03 -.744E+02 0.390E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.385E-02 0.474E-03 0.200E-03 -.567E+02 -.107E+02 0.513E+03 0.425E+02 -.256E+01 -.486E+03 0.142E+02 0.133E+02 -.262E+02 0.309E-02 0.124E-04 0.397E-02 0.190E+01 -.680E+01 -.765E+03 -.194E+02 0.862E+01 0.794E+03 0.175E+02 -.183E+01 -.283E+02 -.258E-02 0.323E-03 -.734E-03 0.360E+02 0.513E+01 -.109E+04 -.572E+02 0.104E+02 0.112E+04 0.212E+02 -.155E+02 -.286E+02 -.380E-02 -.358E-02 -.488E-02 0.190E+01 -.680E+01 -.765E+03 -.194E+02 0.862E+01 0.794E+03 0.175E+02 -.183E+01 -.283E+02 -.258E-02 0.323E-03 -.734E-03 0.360E+02 0.513E+01 -.109E+04 -.572E+02 0.104E+02 0.112E+04 0.212E+02 -.155E+02 -.286E+02 -.380E-02 -.358E-02 -.488E-02 0.151E+01 -.145E+00 -.778E+03 0.154E+02 0.289E+01 0.805E+03 -.169E+02 -.273E+01 -.266E+02 -.508E-02 -.164E-02 -.543E-02 -.344E+02 0.964E+01 -.108E+04 0.560E+02 0.816E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.510E-02 -.358E-04 -.443E-02 0.151E+01 -.145E+00 -.778E+03 0.154E+02 0.289E+01 0.805E+03 -.169E+02 -.273E+01 -.266E+02 -.508E-02 -.164E-02 -.543E-02 -.344E+02 0.964E+01 -.108E+04 0.560E+02 0.816E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.510E-02 -.358E-04 -.443E-02 -.368E+02 -.222E+02 -.111E+04 0.664E+02 0.205E+02 0.108E+04 -.295E+02 0.175E+01 0.298E+02 -.975E-02 0.435E-02 -.496E-02 0.455E+01 -.748E+01 -.396E+03 -.325E+01 0.226E+02 0.421E+03 -.130E+01 -.151E+02 -.250E+02 -.323E-02 0.540E-03 -.191E-02 -.368E+02 -.222E+02 -.111E+04 0.664E+02 0.205E+02 0.108E+04 -.295E+02 0.175E+01 0.298E+02 -.975E-02 0.435E-02 -.496E-02 0.455E+01 -.748E+01 -.396E+03 -.325E+01 0.226E+02 0.421E+03 -.130E+01 -.151E+02 -.250E+02 -.323E-02 0.540E-03 -.191E-02 0.129E+02 -.532E+02 -.234E+02 -.150E+02 0.595E+02 0.284E+02 0.214E+01 -.634E+01 -.497E+01 0.211E-03 -.126E-04 -.160E-03 0.190E+01 0.125E+02 0.173E+03 -.155E+00 -.153E+02 -.178E+03 -.176E+01 0.287E+01 0.442E+01 0.188E-03 0.836E-05 0.472E-03 0.129E+02 -.532E+02 -.234E+02 -.150E+02 0.595E+02 0.284E+02 0.214E+01 -.634E+01 -.497E+01 0.211E-03 -.126E-04 -.160E-03 0.190E+01 0.125E+02 0.173E+03 -.155E+00 -.153E+02 -.178E+03 -.176E+01 0.287E+01 0.442E+01 0.188E-03 0.836E-05 0.472E-03 -.477E+02 0.297E+02 -.782E+01 0.538E+02 -.340E+02 0.115E+02 -.598E+01 0.436E+01 -.362E+01 -.609E-04 0.133E-03 -.251E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.536E+01 -.509E+01 0.243E+01 -.122E-04 0.109E-03 -.713E-04 -.477E+02 0.297E+02 -.782E+01 0.538E+02 -.340E+02 0.115E+02 -.598E+01 0.436E+01 -.362E+01 -.609E-04 0.133E-03 -.251E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.292E+02 -.141E+03 0.536E+01 -.509E+01 0.243E+01 -.122E-04 0.109E-03 -.713E-04 0.566E+02 0.488E+02 0.617E+02 -.625E+02 -.536E+02 -.651E+02 0.594E+01 0.479E+01 0.331E+01 0.107E-03 -.277E-03 0.111E-03 -.353E+02 -.232E+02 0.113E+03 0.415E+02 0.270E+02 -.112E+03 -.616E+01 -.377E+01 -.465E+00 -.165E-03 0.192E-04 -.571E-04 0.566E+02 0.488E+02 0.617E+02 -.625E+02 -.536E+02 -.651E+02 0.594E+01 0.479E+01 0.331E+01 0.107E-03 -.277E-03 0.111E-03 -.353E+02 -.232E+02 0.113E+03 0.415E+02 0.270E+02 -.112E+03 -.616E+01 -.377E+01 -.465E+00 -.165E-03 0.192E-04 -.571E-04 0.258E+02 -.605E+02 0.213E+02 -.286E+02 0.680E+02 -.217E+02 0.282E+01 -.752E+01 0.445E+00 -.861E-04 0.100E-03 0.540E-05 -.102E+02 0.240E+02 0.191E+03 0.109E+02 -.296E+02 -.196E+03 -.747E+00 0.562E+01 0.467E+01 -.173E-04 0.949E-04 -.278E-04 0.258E+02 -.605E+02 0.213E+02 -.286E+02 0.680E+02 -.217E+02 0.282E+01 -.752E+01 0.445E+00 -.861E-04 0.101E-03 0.540E-05 -.102E+02 0.240E+02 0.191E+03 0.109E+02 -.296E+02 -.196E+03 -.747E+00 0.562E+01 0.467E+01 -.173E-04 0.949E-04 -.278E-04 -.693E+02 -.163E+02 0.710E+02 0.768E+02 0.173E+02 -.738E+02 -.742E+01 -.973E+00 0.277E+01 -.127E-03 0.446E-04 0.137E-03 -.381E+00 -.281E+01 0.160E+03 -.281E+01 0.335E+01 -.164E+03 0.320E+01 -.535E+00 0.457E+01 -.231E-03 0.680E-04 -.214E-03 -.693E+02 -.163E+02 0.710E+02 0.768E+02 0.173E+02 -.738E+02 -.742E+01 -.973E+00 0.277E+01 -.127E-03 0.446E-04 0.137E-03 -.381E+00 -.281E+01 0.160E+03 -.281E+01 0.335E+01 -.164E+03 0.320E+01 -.535E+00 0.457E+01 -.231E-03 0.680E-04 -.214E-03 0.292E+02 0.275E+02 0.814E+02 -.313E+02 -.314E+02 -.852E+02 0.213E+01 0.391E+01 0.375E+01 0.180E-04 0.616E-04 -.101E-03 -.605E+02 -.343E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.392E+01 0.162E+01 0.195E-03 0.195E-04 0.238E-03 0.292E+02 0.275E+02 0.814E+02 -.313E+02 -.314E+02 -.852E+02 0.213E+01 0.391E+01 0.375E+01 0.180E-04 0.616E-04 -.101E-03 -.605E+02 -.343E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.392E+01 0.162E+01 0.195E-03 0.195E-04 0.238E-03 0.291E+01 -.210E+02 -.412E+02 -.409E+01 0.253E+02 0.354E+02 0.119E+01 -.427E+01 0.572E+01 -.517E-04 0.206E-03 -.383E-03 0.163E+02 0.613E+02 -.146E+03 -.166E+02 -.683E+02 0.143E+03 0.297E+00 0.706E+01 0.271E+01 -.134E-03 -.199E-03 -.536E-03 0.291E+01 -.210E+02 -.412E+02 -.409E+01 0.253E+02 0.354E+02 0.119E+01 -.427E+01 0.572E+01 -.517E-04 0.206E-03 -.383E-03 0.163E+02 0.613E+02 -.146E+03 -.166E+02 -.683E+02 0.143E+03 0.297E+00 0.706E+01 0.271E+01 -.134E-03 -.199E-03 -.536E-03 -.487E+02 0.140E+02 -.106E+03 0.549E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 0.234E-03 -.671E-04 -.450E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.367E-03 -.605E-04 -.697E-03 -.487E+02 0.140E+02 -.106E+03 0.549E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 0.234E-03 -.671E-04 -.450E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.367E-03 -.605E-04 -.697E-03 0.476E+02 0.153E+02 -.106E+03 -.536E+02 -.193E+02 0.104E+03 0.601E+01 0.401E+01 0.146E+01 0.237E-03 0.166E-03 -.389E-03 0.509E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.144E+03 0.643E+01 -.231E+01 0.320E+01 0.122E-03 -.107E-03 -.353E-03 0.476E+02 0.153E+02 -.106E+03 -.536E+02 -.193E+02 0.104E+03 0.601E+01 0.401E+01 0.146E+01 0.237E-03 0.166E-03 -.389E-03 0.509E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.144E+03 0.643E+01 -.231E+01 0.320E+01 0.122E-03 -.107E-03 -.353E-03 -.305E+01 -.139E+02 -.457E+02 0.414E+01 0.177E+02 0.405E+02 -.112E+01 -.378E+01 0.530E+01 -.327E-03 -.313E-03 -.205E-03 -.135E+02 0.663E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.115E+00 0.751E+01 0.202E+01 -.225E-03 0.255E-03 -.518E-03 -.305E+01 -.139E+02 -.457E+02 0.414E+01 0.177E+02 0.405E+02 -.112E+01 -.378E+01 0.530E+01 -.327E-03 -.313E-03 -.205E-03 -.135E+02 0.663E+02 -.154E+03 0.136E+02 -.738E+02 0.152E+03 -.115E+00 0.751E+01 0.202E+01 -.225E-03 0.255E-03 -.518E-03 0.505E+02 -.641E+02 -.202E+03 -.556E+02 0.706E+02 0.203E+03 0.520E+01 -.649E+01 -.115E+01 -.111E-03 -.211E-03 -.683E-03 0.389E+02 0.113E+02 -.317E+01 -.455E+02 -.129E+02 -.924E+00 0.665E+01 0.159E+01 0.408E+01 -.991E-04 0.804E-04 -.207E-03 0.505E+02 -.641E+02 -.202E+03 -.556E+02 0.706E+02 0.203E+03 0.520E+01 -.649E+01 -.115E+01 -.111E-03 -.211E-03 -.683E-03 0.389E+02 0.113E+02 -.317E+01 -.455E+02 -.129E+02 -.924E+00 0.665E+01 0.159E+01 0.408E+01 -.991E-04 0.804E-04 -.207E-03 0.646E+01 0.504E+02 -.249E+03 -.714E+01 -.558E+02 0.255E+03 0.658E+00 0.543E+01 -.645E+01 -.337E-03 0.289E-04 -.533E-03 -.334E+02 0.214E+02 -.549E+01 0.397E+02 -.241E+02 0.154E+01 -.633E+01 0.263E+01 0.392E+01 0.137E-05 -.755E-04 -.352E-03 0.646E+01 0.504E+02 -.249E+03 -.714E+01 -.558E+02 0.255E+03 0.658E+00 0.543E+01 -.645E+01 -.337E-03 0.289E-04 -.533E-03 -.334E+02 0.214E+02 -.549E+01 0.397E+02 -.241E+02 0.154E+01 -.633E+01 0.263E+01 0.392E+01 0.137E-05 -.755E-04 -.352E-03 ----------------------------------------------------------------------------------------------- 0.609E+01 0.271E+02 0.154E+03 -.234E-12 0.412E-12 -.209E-11 -.611E+01 -.270E+02 -.154E+03 0.209E-01 -.253E-01 -.506E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15383 -0.15584 15.14426 0.003619 -0.006172 0.000252 3.45140 4.79446 15.14426 0.003619 -0.006172 0.000252 6.89616 9.14011 21.21915 0.001136 -0.009073 -0.007608 3.29092 4.18981 21.21915 0.001136 -0.009073 -0.007608 3.21572 8.19747 19.00966 -0.021739 -0.019273 0.004431 3.90227 1.49922 12.65287 0.034691 -0.043859 0.026072 6.82096 3.24718 19.00966 -0.021739 -0.019273 0.004431 0.29704 6.44951 12.65287 0.034691 -0.043859 0.026072 0.84741 2.44668 18.79797 0.015762 -0.015020 -0.010219 6.40712 7.37464 12.31170 -0.003573 0.022019 -0.005936 4.45264 7.39697 18.79797 0.015762 -0.015020 -0.010219 2.80189 2.42434 12.31170 -0.003573 0.022019 -0.005936 3.28246 8.72381 20.48991 -0.024082 -0.007537 0.011959 4.00398 0.33242 11.81018 0.007072 0.019996 0.009936 6.88769 3.77351 20.48991 -0.024082 -0.007537 0.011959 0.39875 5.28271 11.81018 0.007072 0.019996 0.009936 3.12251 9.36519 18.16248 -0.016008 -0.000005 -0.026291 3.64466 0.99254 14.12469 0.005145 0.011306 -0.008857 6.72774 4.41489 18.16248 -0.016008 -0.000005 -0.026291 0.03943 5.94284 14.12469 0.005145 0.011306 -0.008857 2.04017 7.29866 18.91496 0.045543 0.032555 0.003077 5.19956 2.27581 12.73415 -0.031661 -0.017977 -0.015740 5.64541 2.34836 18.91496 0.045543 0.032555 0.003077 1.59432 7.22611 12.73415 -0.031661 -0.017977 -0.015740 1.17325 0.62794 16.57590 -0.018957 0.017303 -0.000802 5.48906 8.75657 14.21254 -0.000499 0.018806 0.001857 4.77848 5.57823 16.57590 -0.018957 0.017303 -0.000802 1.88382 3.80627 14.21254 -0.000499 0.018806 0.001857 1.90361 5.08945 16.65575 -0.003447 -0.025012 -0.013462 4.94421 4.62886 13.86084 0.013442 0.015101 0.000741 5.50884 0.13916 16.65575 -0.003447 -0.025012 -0.013462 1.33897 9.57916 13.86084 0.013442 0.015101 0.000741 0.57807 7.73752 15.88514 0.010536 -0.013019 0.003724 6.74257 1.87460 14.69149 0.002362 -0.006762 0.019624 4.18331 2.78722 15.88514 0.010536 -0.013019 0.003724 3.13734 6.82490 14.69149 0.002362 -0.006762 0.019624 1.23119 0.57935 20.66218 -0.023140 -0.026997 0.040123 1.19226 7.86372 21.98891 0.007141 -0.006096 -0.015713 4.83643 5.52964 20.66218 -0.023140 -0.026997 0.040123 4.79749 2.91342 21.98891 0.007141 -0.006096 -0.015713 1.71761 5.50817 20.72503 -0.018964 0.001294 -0.035511 1.79362 2.92130 21.97130 -0.026202 0.022798 0.005815 5.32284 0.55788 20.72503 -0.018964 0.001294 -0.035511 5.39885 7.87159 21.97130 -0.026202 0.022798 0.005815 3.33032 5.15680 23.13381 -0.012696 0.023702 -0.006137 3.26900 3.39738 19.38031 -0.010846 0.001058 0.005731 6.93556 0.20651 23.13381 -0.012696 0.023702 -0.006137 6.87424 8.34768 19.38031 -0.010846 0.001058 0.005731 0.93495 1.35832 17.17429 0.011851 -0.011737 -0.008814 5.82872 8.21692 13.38231 -0.007902 0.007278 -0.000579 4.54018 6.30862 17.17429 0.011851 -0.011737 -0.008814 2.22348 3.26663 13.38231 -0.007902 0.007278 -0.000579 1.87800 0.12286 17.02637 0.021911 -0.007854 -0.005065 4.81217 9.40734 13.89459 0.018070 -0.019905 -0.003320 5.48324 5.07315 17.02637 0.021911 -0.007854 -0.005065 1.20693 4.45704 13.89459 0.018070 -0.019905 -0.003320 1.19434 4.54282 16.26520 0.004566 0.015228 -0.002870 5.80304 5.13999 13.91857 -0.012510 0.006941 0.014087 4.79958 9.49312 16.26520 0.004566 0.015228 -0.002870 2.19781 0.18969 13.91857 -0.012510 0.006941 0.014087 1.54279 6.00360 16.59044 -0.014898 0.015295 0.001591 5.06026 3.85659 13.23530 -0.014966 -0.014856 0.001211 5.14802 1.05330 16.59044 -0.014898 0.015295 0.001591 1.45503 8.80689 13.23530 -0.014966 -0.014856 0.001211 1.49442 7.85330 15.53896 -0.002242 -0.001804 0.005965 6.14661 1.98674 13.84026 -0.005541 0.001343 -0.007560 5.09965 2.90301 15.53896 -0.002242 -0.001804 0.005965 2.54137 6.93704 13.84026 -0.005541 0.001343 -0.007560 0.22812 7.03792 15.19447 0.006722 0.004257 -0.003186 0.36566 2.35291 14.48418 0.022662 0.002298 -0.001935 3.83336 2.08763 15.19447 0.006722 0.004257 -0.003186 3.97089 7.30320 14.48418 0.022662 0.002298 -0.001935 1.07448 1.16909 19.86341 -0.003862 0.041036 -0.033038 1.16215 6.93898 21.62038 -0.014329 0.010055 0.004966 4.67972 6.11938 19.86341 -0.003862 0.041036 -0.033038 4.76738 1.98868 21.62038 -0.014329 0.010055 0.004966 2.04872 0.04611 20.46365 0.014070 -0.000443 0.011384 2.03635 8.19374 21.57062 -0.002075 -0.009851 -0.009988 5.65395 4.99640 20.46365 0.014070 -0.000443 0.011384 5.64159 3.24344 21.57062 -0.002075 -0.009851 -0.009988 0.90572 4.96324 20.51649 0.026889 0.011679 0.017154 0.94752 3.21786 21.53717 0.013894 -0.010328 0.014286 4.51096 0.01294 20.51649 0.026889 0.011679 0.017154 4.55275 8.16816 21.53717 0.013894 -0.010328 0.014286 1.88279 6.09613 19.90709 -0.008253 -0.008725 0.029057 1.80403 1.96856 21.70010 0.007419 -0.008401 -0.008473 5.48803 1.14583 19.90709 -0.008253 -0.008725 0.029057 5.40926 6.91885 21.70010 0.007419 -0.008401 -0.008473 2.71423 5.89555 23.28761 0.007627 -0.013331 -0.012384 2.44994 3.19189 18.87198 0.000497 0.006806 0.010813 6.31946 0.94525 23.28761 0.007627 -0.013331 -0.012384 6.05517 8.14219 18.87198 0.000497 0.006806 0.010813 -0.37308 -0.40293 23.88523 -0.017015 -0.000226 -0.000570 0.45068 8.01315 18.88668 0.012781 -0.003889 0.000202 3.23215 4.54736 23.88523 -0.017015 -0.000226 -0.000570 4.05592 3.06286 18.88668 0.012781 -0.003889 0.000202 ----------------------------------------------------------------------------------- total drift: 0.000265 0.000653 -0.002100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8110255617 eV energy without entropy= -504.8110255617 energy(sigma->0) = -504.81102556 d Force = 0.1375101E-02[ 0.578E-03, 0.217E-02] d Energy = 0.1378721E-02-0.362E-05 d Force =-0.2476209E+02[-0.247E+02,-0.248E+02] d Ewald =-0.2476209E+02 0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001379 1 .order -0.001375 -0.002172 -0.000578 (g-gl).g = 0.588E-02 g.g = 0.574E-02 gl.gl = 0.707E-02 g(Force) = 0.574E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 0.83115 trial = 0.36825 opt step = 0.50176 (harmonic = 0.50176) maximal distance =0.00760570 next E = -504.811127 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7773647E-03 (-0.2438281E-01) number of electron 320.0000000 magnetization augmentation part 24.2869940 magnetization free energy = -0.499473103568E+03 energy without entropy= -0.499473103568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5032050E-03 (-0.5524268E-03) number of electron 320.0000000 magnetization augmentation part 24.2864384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.499473606773E+03 energy without entropy= -0.499473606773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3068454E-04 (-0.1283948E-04) number of electron 320.0000000 magnetization augmentation part 24.2867578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 0.9164 1.9301 free energy = -0.499473576089E+03 energy without entropy= -0.499473576089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1673528E-05 (-0.8222561E-05) number of electron 320.0000000 magnetization augmentation part 24.2867578 magnetization free energy = -0.499473577762E+03 energy without entropy= -0.499473577762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6458 2 -41.6458 3 -44.6472 4 -44.6472 5-100.1022 6 -96.0628 7-100.1022 8 -96.0628 9 -79.8635 10 -75.7391 11 -79.8635 12 -75.7391 13 -80.2021 14 -75.3339 15 -80.2021 16 -75.3339 17 -79.4448 18 -76.1835 19 -79.4448 20 -76.1835 21 -79.7831 22 -75.9714 23 -79.7831 24 -75.9714 25 -78.5487 26 -77.1237 27 -78.5487 28 -77.1237 29 -78.5162 30 -76.6477 31 -78.5162 32 -76.6477 33 -77.5657 34 -77.3192 35 -77.5657 36 -77.3192 37 -80.7868 38 -80.7452 39 -80.7868 40 -80.7452 41 -80.7316 42 -80.5836 43 -80.7316 44 -80.5836 45 -81.6457 46 -79.9047 47 -81.6457 48 -79.9047 49 -42.4946 50 -39.3958 51 -42.4946 52 -39.3958 53 -42.3157 54 -40.5708 55 -42.3157 56 -40.5708 57 -42.3440 58 -39.8602 59 -42.3440 60 -39.8602 61 -42.0627 62 -39.7925 63 -42.0627 64 -39.7925 65 -41.3907 66 -39.6820 67 -41.3907 68 -39.6820 69 -40.0351 70 -41.0594 71 -40.0351 72 -41.0594 73 -43.7951 74 -44.1716 75 -43.7951 76 -44.1716 77 -44.1528 78 -44.1559 79 -44.1528 80 -44.1559 81 -44.0682 82 -44.0662 83 -44.0682 84 -44.0662 85 -43.4799 86 -44.0815 87 -43.4799 88 -44.0815 89 -45.4629 90 -43.3031 91 -45.4629 92 -43.3031 93 -45.4769 94 -43.2467 95 -45.4769 96 -43.2467 E-fermi : -1.7159 XC(G=0): -4.2336 alpha+bet : -3.1374 Fermi energy: -1.7159437011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5536 2.00000 2 -28.5354 2.00000 3 -26.3425 2.00000 4 -26.3323 2.00000 5 -25.7397 2.00000 6 -25.6428 2.00000 7 -25.5509 2.00000 8 -25.4659 2.00000 9 -25.4364 2.00000 10 -25.2043 2.00000 11 -25.0897 2.00000 12 -25.0397 2.00000 13 -24.6404 2.00000 14 -24.6319 2.00000 15 -24.4755 2.00000 16 -24.4535 2.00000 17 -24.4090 2.00000 18 -24.3926 2.00000 19 -24.3495 2.00000 20 -24.3320 2.00000 21 -24.1643 2.00000 22 -24.0636 2.00000 23 -23.3379 2.00000 24 -23.3108 2.00000 25 -23.2239 2.00000 26 -23.2190 2.00000 27 -22.1992 2.00000 28 -22.1983 2.00000 29 -21.8487 2.00000 30 -21.8432 2.00000 31 -21.6578 2.00000 32 -21.5756 2.00000 33 -21.3190 2.00000 34 -21.2099 2.00000 35 -20.4179 2.00000 36 -20.3505 2.00000 37 -20.3223 2.00000 38 -20.2937 2.00000 39 -20.1234 2.00000 40 -20.0522 2.00000 41 -14.8496 2.00000 42 -14.4646 2.00000 43 -14.1949 2.00000 44 -14.1707 2.00000 45 -13.8714 2.00000 46 -13.7536 2.00000 47 -13.4924 2.00000 48 -13.1636 2.00000 49 -12.9694 2.00000 50 -12.8433 2.00000 51 -12.8390 2.00000 52 -12.8361 2.00000 53 -12.6223 2.00000 54 -12.5904 2.00000 55 -12.0601 2.00000 56 -11.8675 2.00000 57 -11.8136 2.00000 58 -11.6626 2.00000 59 -11.6130 2.00000 60 -11.3339 2.00000 61 -11.3120 2.00000 62 -11.2388 2.00000 63 -11.0810 2.00000 64 -10.9496 2.00000 65 -10.8391 2.00000 66 -10.7405 2.00000 67 -10.7247 2.00000 68 -10.7089 2.00000 69 -10.5968 2.00000 70 -10.5035 2.00000 71 -10.4027 2.00000 72 -10.2745 2.00000 73 -10.2032 2.00000 74 -10.0706 2.00000 75 -10.0473 2.00000 76 -10.0452 2.00000 77 -9.9989 2.00000 78 -9.7782 2.00000 79 -9.7584 2.00000 80 -9.7533 2.00000 81 -9.7361 2.00000 82 -9.6361 2.00000 83 -9.6094 2.00000 84 -9.4865 2.00000 85 -9.1814 2.00000 86 -8.8904 2.00000 87 -8.7523 2.00000 88 -8.6837 2.00000 89 -8.5350 2.00000 90 -8.4882 2.00000 91 -8.4822 2.00000 92 -8.3749 2.00000 93 -8.3720 2.00000 94 -8.3188 2.00000 95 -8.2348 2.00000 96 -8.2113 2.00000 97 -8.1152 2.00000 98 -8.1130 2.00000 99 -8.0004 2.00000 100 -7.9827 2.00000 101 -7.9268 2.00000 102 -7.9253 2.00000 103 -7.9130 2.00000 104 -7.8626 2.00000 105 -7.8499 2.00000 106 -7.8366 2.00000 107 -7.7756 2.00000 108 -7.7586 2.00000 109 -7.7373 2.00000 110 -7.5459 2.00000 111 -7.5430 2.00000 112 -7.5100 2.00000 113 -7.4810 2.00000 114 -7.3315 2.00000 115 -7.1750 2.00000 116 -6.9713 2.00000 117 -6.8119 2.00000 118 -6.8046 2.00000 119 -6.7984 2.00000 120 -6.7589 2.00000 121 -6.7153 2.00000 122 -6.6811 2.00000 123 -6.5270 2.00000 124 -6.5184 2.00000 125 -6.3544 2.00000 126 -6.3410 2.00000 127 -6.2569 2.00000 128 -6.2553 2.00000 129 -6.2037 2.00000 130 -6.0795 2.00000 131 -6.0611 2.00000 132 -6.0028 2.00000 133 -5.4073 2.00000 134 -5.3653 2.00000 135 -5.3601 2.00000 136 -5.2479 2.00000 137 -5.0900 2.00000 138 -5.0248 2.00000 139 -4.8921 2.00000 140 -4.7788 2.00000 141 -4.5403 2.00000 142 -4.5155 2.00000 143 -4.4620 2.00000 144 -4.3035 2.00000 145 -4.2873 2.00000 146 -4.1928 2.00000 147 -3.9554 2.00000 148 -3.9341 2.00000 149 -3.8360 2.00000 150 -3.8291 2.00000 151 -3.7292 2.00000 152 -3.7087 2.00000 153 -3.5592 2.00000 154 -3.4416 2.00000 155 -2.4938 2.00000 156 -2.4393 2.00000 157 -2.2771 2.00000 158 -2.1740 2.00000 159 -1.9798 2.00000 160 -1.9552 2.00000 161 -1.4783 0.00000 162 -0.2454 0.00000 163 0.0144 0.00000 164 0.4077 0.00000 165 1.0229 0.00000 166 1.2522 0.00000 167 1.5915 0.00000 168 1.8376 0.00000 169 1.9558 0.00000 170 1.9862 0.00000 171 2.0110 0.00000 172 2.2958 0.00000 173 2.4608 0.00000 174 2.4764 0.00000 175 2.6655 0.00000 176 2.7601 0.00000 177 2.8838 0.00000 178 2.9174 0.00000 179 2.9653 0.00000 180 3.0024 0.00000 181 3.0271 0.00000 182 3.1769 0.00000 183 3.2345 0.00000 184 3.3091 0.00000 185 3.4442 0.00000 186 3.4568 0.00000 187 3.5055 0.00000 188 3.7182 0.00000 189 3.7388 0.00000 190 3.7866 0.00000 191 3.8297 0.00000 192 3.9412 0.00000 193 4.1026 0.00000 194 4.1211 0.00000 195 4.1428 0.00000 196 4.2023 0.00000 197 4.2483 0.00000 198 4.4546 0.00000 199 4.4913 0.00000 200 4.5553 0.00000 201 4.7321 0.00000 202 5.0106 0.00000 203 5.0331 0.00000 204 5.0615 0.00000 205 5.1458 0.00000 206 5.2188 0.00000 207 5.2275 0.00000 208 5.2944 0.00000 209 5.3232 0.00000 210 5.3603 0.00000 211 5.4476 0.00000 212 5.4988 0.00000 213 5.5215 0.00000 214 5.5652 0.00000 215 5.6330 0.00000 216 5.6602 0.00000 217 5.7400 0.00000 218 5.7947 0.00000 219 5.7960 0.00000 220 5.8365 0.00000 221 5.8669 0.00000 222 5.9484 0.00000 223 5.9712 0.00000 224 6.0552 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5469 2.00000 2 -28.5378 2.00000 3 -26.3395 2.00000 4 -26.3344 2.00000 5 -25.7211 2.00000 6 -25.6750 2.00000 7 -25.5257 2.00000 8 -25.4851 2.00000 9 -25.3899 2.00000 10 -25.2749 2.00000 11 -25.0815 2.00000 12 -25.0575 2.00000 13 -24.6883 2.00000 14 -24.6770 2.00000 15 -24.4697 2.00000 16 -24.4673 2.00000 17 -24.4583 2.00000 18 -24.4522 2.00000 19 -24.2312 2.00000 20 -24.1995 2.00000 21 -24.1428 2.00000 22 -24.0663 2.00000 23 -23.3335 2.00000 24 -23.3201 2.00000 25 -23.2213 2.00000 26 -23.2191 2.00000 27 -22.1958 2.00000 28 -22.1950 2.00000 29 -21.8809 2.00000 30 -21.8802 2.00000 31 -21.6099 2.00000 32 -21.5690 2.00000 33 -21.2832 2.00000 34 -21.2314 2.00000 35 -20.4010 2.00000 36 -20.3634 2.00000 37 -20.3233 2.00000 38 -20.3128 2.00000 39 -20.1011 2.00000 40 -20.0655 2.00000 41 -14.8225 2.00000 42 -14.6497 2.00000 43 -14.1892 2.00000 44 -14.1764 2.00000 45 -13.8788 2.00000 46 -13.8049 2.00000 47 -13.3516 2.00000 48 -13.2735 2.00000 49 -13.0981 2.00000 50 -13.0589 2.00000 51 -12.8003 2.00000 52 -12.7734 2.00000 53 -12.5828 2.00000 54 -12.5239 2.00000 55 -11.9837 2.00000 56 -11.9464 2.00000 57 -11.6186 2.00000 58 -11.5385 2.00000 59 -11.5207 2.00000 60 -11.2924 2.00000 61 -11.2707 2.00000 62 -11.2673 2.00000 63 -11.0228 2.00000 64 -10.9459 2.00000 65 -10.8429 2.00000 66 -10.8004 2.00000 67 -10.7728 2.00000 68 -10.6565 2.00000 69 -10.5683 2.00000 70 -10.4960 2.00000 71 -10.3050 2.00000 72 -10.2435 2.00000 73 -10.1330 2.00000 74 -10.1032 2.00000 75 -10.0656 2.00000 76 -10.0168 2.00000 77 -9.9895 2.00000 78 -9.9885 2.00000 79 -9.7537 2.00000 80 -9.7495 2.00000 81 -9.7120 2.00000 82 -9.6047 2.00000 83 -9.5542 2.00000 84 -9.4546 2.00000 85 -9.1401 2.00000 86 -8.9024 2.00000 87 -8.8259 2.00000 88 -8.7149 2.00000 89 -8.5882 2.00000 90 -8.5525 2.00000 91 -8.3925 2.00000 92 -8.3681 2.00000 93 -8.3317 2.00000 94 -8.3023 2.00000 95 -8.2335 2.00000 96 -8.1724 2.00000 97 -8.1283 2.00000 98 -8.1218 2.00000 99 -8.0749 2.00000 100 -8.0458 2.00000 101 -8.0308 2.00000 102 -7.9890 2.00000 103 -7.9582 2.00000 104 -7.8527 2.00000 105 -7.8326 2.00000 106 -7.7777 2.00000 107 -7.7739 2.00000 108 -7.7176 2.00000 109 -7.6706 2.00000 110 -7.5654 2.00000 111 -7.5259 2.00000 112 -7.5247 2.00000 113 -7.4839 2.00000 114 -7.4803 2.00000 115 -7.1047 2.00000 116 -7.0549 2.00000 117 -6.8400 2.00000 118 -6.8372 2.00000 119 -6.7579 2.00000 120 -6.7265 2.00000 121 -6.7180 2.00000 122 -6.6829 2.00000 123 -6.4450 2.00000 124 -6.4366 2.00000 125 -6.3641 2.00000 126 -6.3496 2.00000 127 -6.3021 2.00000 128 -6.2291 2.00000 129 -6.2028 2.00000 130 -6.1793 2.00000 131 -6.1137 2.00000 132 -6.0909 2.00000 133 -5.4378 2.00000 134 -5.4092 2.00000 135 -5.3327 2.00000 136 -5.2579 2.00000 137 -5.0588 2.00000 138 -5.0218 2.00000 139 -4.8668 2.00000 140 -4.8193 2.00000 141 -4.5357 2.00000 142 -4.5304 2.00000 143 -4.3968 2.00000 144 -4.3330 2.00000 145 -4.2969 2.00000 146 -4.2648 2.00000 147 -3.9705 2.00000 148 -3.9636 2.00000 149 -3.8183 2.00000 150 -3.7990 2.00000 151 -3.7301 2.00000 152 -3.7282 2.00000 153 -3.5201 2.00000 154 -3.4609 2.00000 155 -2.4669 2.00000 156 -2.4412 2.00000 157 -2.2482 2.00000 158 -2.1973 2.00000 159 -1.9805 2.00000 160 -1.9686 2.00000 161 -1.1271 0.00000 162 -0.4148 0.00000 163 0.3580 0.00000 164 0.5378 0.00000 165 0.7285 0.00000 166 1.2281 0.00000 167 1.4608 0.00000 168 1.6867 0.00000 169 1.8492 0.00000 170 1.8799 0.00000 171 2.1785 0.00000 172 2.3546 0.00000 173 2.4699 0.00000 174 2.4831 0.00000 175 2.5743 0.00000 176 2.7128 0.00000 177 2.8261 0.00000 178 2.8835 0.00000 179 3.0571 0.00000 180 3.0858 0.00000 181 3.1133 0.00000 182 3.1675 0.00000 183 3.3030 0.00000 184 3.3763 0.00000 185 3.3933 0.00000 186 3.4711 0.00000 187 3.5257 0.00000 188 3.6013 0.00000 189 3.7857 0.00000 190 3.8379 0.00000 191 3.9264 0.00000 192 4.0103 0.00000 193 4.2144 0.00000 194 4.2643 0.00000 195 4.3274 0.00000 196 4.3617 0.00000 197 4.3892 0.00000 198 4.5137 0.00000 199 4.6063 0.00000 200 4.6303 0.00000 201 4.7769 0.00000 202 4.8091 0.00000 203 4.8715 0.00000 204 5.0054 0.00000 205 5.0387 0.00000 206 5.0941 0.00000 207 5.1347 0.00000 208 5.2335 0.00000 209 5.2715 0.00000 210 5.3812 0.00000 211 5.4172 0.00000 212 5.4346 0.00000 213 5.5564 0.00000 214 5.5758 0.00000 215 5.6526 0.00000 216 5.6706 0.00000 217 5.7358 0.00000 218 5.7734 0.00000 219 5.8066 0.00000 220 5.8181 0.00000 221 5.8916 0.00000 222 5.9298 0.00000 223 6.0194 0.00000 224 6.0392 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5445 2.00000 2 -28.5445 2.00000 3 -26.3373 2.00000 4 -26.3373 2.00000 5 -25.6867 2.00000 6 -25.6867 2.00000 7 -25.5628 2.00000 8 -25.5628 2.00000 9 -25.2417 2.00000 10 -25.2417 2.00000 11 -25.0991 2.00000 12 -25.0991 2.00000 13 -24.6343 2.00000 14 -24.6343 2.00000 15 -24.4646 2.00000 16 -24.4646 2.00000 17 -24.4003 2.00000 18 -24.4003 2.00000 19 -24.3413 2.00000 20 -24.3413 2.00000 21 -24.1099 2.00000 22 -24.1099 2.00000 23 -23.3249 2.00000 24 -23.3249 2.00000 25 -23.2214 2.00000 26 -23.2214 2.00000 27 -22.1988 2.00000 28 -22.1988 2.00000 29 -21.8471 2.00000 30 -21.8471 2.00000 31 -21.6151 2.00000 32 -21.6151 2.00000 33 -21.2683 2.00000 34 -21.2683 2.00000 35 -20.3811 2.00000 36 -20.3811 2.00000 37 -20.3063 2.00000 38 -20.3063 2.00000 39 -20.0889 2.00000 40 -20.0889 2.00000 41 -14.7073 2.00000 42 -14.7073 2.00000 43 -14.1822 2.00000 44 -14.1822 2.00000 45 -13.6406 2.00000 46 -13.6406 2.00000 47 -13.4667 2.00000 48 -13.4667 2.00000 49 -12.9231 2.00000 50 -12.9231 2.00000 51 -12.8139 2.00000 52 -12.8139 2.00000 53 -12.6511 2.00000 54 -12.6511 2.00000 55 -11.9234 2.00000 56 -11.9234 2.00000 57 -11.6756 2.00000 58 -11.6756 2.00000 59 -11.5040 2.00000 60 -11.5040 2.00000 61 -11.2989 2.00000 62 -11.2989 2.00000 63 -10.9823 2.00000 64 -10.9823 2.00000 65 -10.8171 2.00000 66 -10.8171 2.00000 67 -10.7630 2.00000 68 -10.7630 2.00000 69 -10.5694 2.00000 70 -10.5694 2.00000 71 -10.3217 2.00000 72 -10.3217 2.00000 73 -10.1158 2.00000 74 -10.1158 2.00000 75 -10.0388 2.00000 76 -10.0388 2.00000 77 -9.8556 2.00000 78 -9.8556 2.00000 79 -9.7491 2.00000 80 -9.7491 2.00000 81 -9.6956 2.00000 82 -9.6956 2.00000 83 -9.5772 2.00000 84 -9.5772 2.00000 85 -9.0037 2.00000 86 -9.0037 2.00000 87 -8.7109 2.00000 88 -8.7109 2.00000 89 -8.5179 2.00000 90 -8.5179 2.00000 91 -8.4631 2.00000 92 -8.4631 2.00000 93 -8.3297 2.00000 94 -8.3297 2.00000 95 -8.1858 2.00000 96 -8.1858 2.00000 97 -8.1308 2.00000 98 -8.1308 2.00000 99 -8.0366 2.00000 100 -8.0366 2.00000 101 -7.9792 2.00000 102 -7.9792 2.00000 103 -7.8674 2.00000 104 -7.8674 2.00000 105 -7.7809 2.00000 106 -7.7809 2.00000 107 -7.7441 2.00000 108 -7.7441 2.00000 109 -7.5954 2.00000 110 -7.5954 2.00000 111 -7.5070 2.00000 112 -7.5070 2.00000 113 -7.4817 2.00000 114 -7.4817 2.00000 115 -7.1211 2.00000 116 -7.1211 2.00000 117 -6.8905 2.00000 118 -6.8905 2.00000 119 -6.7226 2.00000 120 -6.7226 2.00000 121 -6.7061 2.00000 122 -6.7061 2.00000 123 -6.4664 2.00000 124 -6.4664 2.00000 125 -6.3311 2.00000 126 -6.3311 2.00000 127 -6.2339 2.00000 128 -6.2339 2.00000 129 -6.1792 2.00000 130 -6.1792 2.00000 131 -6.0373 2.00000 132 -6.0373 2.00000 133 -5.3660 2.00000 134 -5.3660 2.00000 135 -5.3002 2.00000 136 -5.3002 2.00000 137 -5.0664 2.00000 138 -5.0664 2.00000 139 -4.8281 2.00000 140 -4.8281 2.00000 141 -4.5164 2.00000 142 -4.5164 2.00000 143 -4.3576 2.00000 144 -4.3576 2.00000 145 -4.2896 2.00000 146 -4.2896 2.00000 147 -3.9583 2.00000 148 -3.9583 2.00000 149 -3.8032 2.00000 150 -3.8032 2.00000 151 -3.7483 2.00000 152 -3.7483 2.00000 153 -3.4940 2.00000 154 -3.4940 2.00000 155 -2.4587 2.00000 156 -2.4587 2.00000 157 -2.2254 2.00000 158 -2.2254 2.00000 159 -1.9725 2.00000 160 -1.9725 2.00000 161 -1.0466 0.00000 162 -1.0466 0.00000 163 0.4164 0.00000 164 0.4164 0.00000 165 1.2420 0.00000 166 1.2420 0.00000 167 1.5881 0.00000 168 1.5881 0.00000 169 1.9591 0.00000 170 1.9591 0.00000 171 2.1938 0.00000 172 2.1938 0.00000 173 2.5045 0.00000 174 2.5045 0.00000 175 2.6469 0.00000 176 2.6469 0.00000 177 2.8949 0.00000 178 2.8949 0.00000 179 2.9796 0.00000 180 2.9796 0.00000 181 3.1061 0.00000 182 3.1061 0.00000 183 3.2148 0.00000 184 3.2148 0.00000 185 3.4681 0.00000 186 3.4681 0.00000 187 3.5848 0.00000 188 3.5848 0.00000 189 3.6744 0.00000 190 3.6744 0.00000 191 3.9088 0.00000 192 3.9088 0.00000 193 4.2684 0.00000 194 4.2684 0.00000 195 4.3641 0.00000 196 4.3641 0.00000 197 4.4835 0.00000 198 4.4835 0.00000 199 4.6141 0.00000 200 4.6141 0.00000 201 4.8084 0.00000 202 4.8084 0.00000 203 4.9255 0.00000 204 4.9255 0.00000 205 4.9898 0.00000 206 4.9898 0.00000 207 5.2086 0.00000 208 5.2086 0.00000 209 5.2589 0.00000 210 5.2589 0.00000 211 5.4528 0.00000 212 5.4528 0.00000 213 5.5073 0.00000 214 5.5073 0.00000 215 5.6102 0.00000 216 5.6102 0.00000 217 5.7354 0.00000 218 5.7354 0.00000 219 5.8674 0.00000 220 5.8674 0.00000 221 5.9200 0.00000 222 5.9200 0.00000 223 5.9972 0.00000 224 5.9972 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5425 2.00000 2 -28.5422 2.00000 3 -26.3380 2.00000 4 -26.3357 2.00000 5 -25.6824 2.00000 6 -25.6640 2.00000 7 -25.5907 2.00000 8 -25.5761 2.00000 9 -25.2352 2.00000 10 -25.2226 2.00000 11 -25.1174 2.00000 12 -25.1171 2.00000 13 -24.6943 2.00000 14 -24.6898 2.00000 15 -24.4657 2.00000 16 -24.4645 2.00000 17 -24.4625 2.00000 18 -24.4493 2.00000 19 -24.2185 2.00000 20 -24.2163 2.00000 21 -24.0987 2.00000 22 -24.0983 2.00000 23 -23.3330 2.00000 24 -23.3199 2.00000 25 -23.2212 2.00000 26 -23.2202 2.00000 27 -22.1968 2.00000 28 -22.1942 2.00000 29 -21.8888 2.00000 30 -21.8775 2.00000 31 -21.6006 2.00000 32 -21.5660 2.00000 33 -21.2873 2.00000 34 -21.2342 2.00000 35 -20.4053 2.00000 36 -20.3588 2.00000 37 -20.3236 2.00000 38 -20.3128 2.00000 39 -20.1082 2.00000 40 -20.0584 2.00000 41 -14.7707 2.00000 42 -14.7372 2.00000 43 -14.1897 2.00000 44 -14.1746 2.00000 45 -13.7493 2.00000 46 -13.7461 2.00000 47 -13.4361 2.00000 48 -13.3770 2.00000 49 -13.1037 2.00000 50 -13.0622 2.00000 51 -12.8240 2.00000 52 -12.7744 2.00000 53 -12.5576 2.00000 54 -12.5575 2.00000 55 -11.8753 2.00000 56 -11.7936 2.00000 57 -11.7022 2.00000 58 -11.6755 2.00000 59 -11.4733 2.00000 60 -11.3341 2.00000 61 -11.3206 2.00000 62 -11.1715 2.00000 63 -11.0148 2.00000 64 -10.9456 2.00000 65 -10.8457 2.00000 66 -10.8332 2.00000 67 -10.7888 2.00000 68 -10.6783 2.00000 69 -10.6068 2.00000 70 -10.4352 2.00000 71 -10.2743 2.00000 72 -10.2309 2.00000 73 -10.1088 2.00000 74 -10.1059 2.00000 75 -10.0598 2.00000 76 -10.0084 2.00000 77 -9.9978 2.00000 78 -9.9725 2.00000 79 -9.7247 2.00000 80 -9.7042 2.00000 81 -9.7032 2.00000 82 -9.6811 2.00000 83 -9.5358 2.00000 84 -9.5319 2.00000 85 -9.0900 2.00000 86 -9.0375 2.00000 87 -8.7609 2.00000 88 -8.7537 2.00000 89 -8.6290 2.00000 90 -8.5574 2.00000 91 -8.3928 2.00000 92 -8.3658 2.00000 93 -8.3088 2.00000 94 -8.3009 2.00000 95 -8.2044 2.00000 96 -8.1983 2.00000 97 -8.1328 2.00000 98 -8.1222 2.00000 99 -8.1060 2.00000 100 -8.0697 2.00000 101 -8.0049 2.00000 102 -7.9916 2.00000 103 -7.8958 2.00000 104 -7.8694 2.00000 105 -7.7914 2.00000 106 -7.7786 2.00000 107 -7.6890 2.00000 108 -7.6716 2.00000 109 -7.6190 2.00000 110 -7.5860 2.00000 111 -7.5769 2.00000 112 -7.4984 2.00000 113 -7.4835 2.00000 114 -7.4414 2.00000 115 -7.2042 2.00000 116 -7.0613 2.00000 117 -7.0007 2.00000 118 -6.7798 2.00000 119 -6.7592 2.00000 120 -6.7336 2.00000 121 -6.7099 2.00000 122 -6.6609 2.00000 123 -6.4875 2.00000 124 -6.3996 2.00000 125 -6.3766 2.00000 126 -6.3051 2.00000 127 -6.2927 2.00000 128 -6.2464 2.00000 129 -6.2027 2.00000 130 -6.1971 2.00000 131 -6.0985 2.00000 132 -6.0976 2.00000 133 -5.4678 2.00000 134 -5.3776 2.00000 135 -5.3188 2.00000 136 -5.2373 2.00000 137 -5.0542 2.00000 138 -5.0148 2.00000 139 -4.8766 2.00000 140 -4.8491 2.00000 141 -4.5614 2.00000 142 -4.4617 2.00000 143 -4.4270 2.00000 144 -4.3531 2.00000 145 -4.2804 2.00000 146 -4.2627 2.00000 147 -3.9678 2.00000 148 -3.9571 2.00000 149 -3.8496 2.00000 150 -3.7774 2.00000 151 -3.7437 2.00000 152 -3.7367 2.00000 153 -3.5019 2.00000 154 -3.4618 2.00000 155 -2.4783 2.00000 156 -2.4379 2.00000 157 -2.2583 2.00000 158 -2.1825 2.00000 159 -1.9829 2.00000 160 -1.9618 2.00000 161 -0.8348 0.00000 162 -0.7318 0.00000 163 0.2695 0.00000 164 0.3211 0.00000 165 0.9961 0.00000 166 1.0624 0.00000 167 1.5289 0.00000 168 1.7099 0.00000 169 2.0585 0.00000 170 2.0998 0.00000 171 2.2666 0.00000 172 2.2834 0.00000 173 2.4418 0.00000 174 2.5662 0.00000 175 2.6793 0.00000 176 2.6875 0.00000 177 2.8018 0.00000 178 2.9219 0.00000 179 3.0268 0.00000 180 3.1100 0.00000 181 3.1218 0.00000 182 3.1623 0.00000 183 3.2614 0.00000 184 3.2647 0.00000 185 3.3410 0.00000 186 3.4604 0.00000 187 3.5447 0.00000 188 3.5838 0.00000 189 3.6815 0.00000 190 3.7042 0.00000 191 3.9295 0.00000 192 3.9410 0.00000 193 4.1574 0.00000 194 4.1593 0.00000 195 4.3074 0.00000 196 4.4020 0.00000 197 4.5140 0.00000 198 4.5244 0.00000 199 4.6728 0.00000 200 4.6736 0.00000 201 4.7930 0.00000 202 4.8374 0.00000 203 4.8430 0.00000 204 4.9605 0.00000 205 4.9654 0.00000 206 5.0051 0.00000 207 5.0659 0.00000 208 5.1754 0.00000 209 5.2182 0.00000 210 5.3401 0.00000 211 5.4016 0.00000 212 5.4630 0.00000 213 5.5827 0.00000 214 5.5999 0.00000 215 5.6400 0.00000 216 5.6470 0.00000 217 5.6837 0.00000 218 5.6983 0.00000 219 5.7557 0.00000 220 5.8357 0.00000 221 5.8623 0.00000 222 5.9022 0.00000 223 5.9302 0.00000 224 5.9857 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.009 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.000 -0.003 -0.006 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.021 -0.002 0.003 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288918 Edisp (eV): -5.33758 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79331.25056 79766.79351-86284.93702 -393.64486 376.34030 329.95740 Hartree 84120.40062 84454.07008-78512.75923 -206.46178 182.29687 192.70743 E(xc) -1470.78489 -1470.08240 -1473.67703 -0.94779 1.03246 0.89854 Local ************************160434.69790 565.28660 -519.66678 -495.35333 n-local -843.16133 -834.96192 -857.27497 -2.64200 0.64447 1.05126 augment 207.65102 208.35441 219.79621 2.19774 -2.54566 -1.66418 Kinetic 6076.94139 6073.04009 6264.32244 36.33528 -37.93598 -28.34651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77612 -6.59953 -5.92321 0.10537 -0.08075 -0.00640 ------------------------------------------------------------------------------------- Total 3.30411 0.58753 -3.01626 0.22856 0.08493 -0.75579 in kB 2.85212 0.50716 -2.60364 0.19729 0.07331 -0.65240 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.363E+01 0.339E+00 0.147E+03 -.289E+01 0.586E-02 -.148E+03 -.742E+00 -.361E+00 0.141E+01 -.398E-03 -.355E-05 0.320E-03 0.363E+01 0.339E+00 0.147E+03 -.289E+01 0.586E-02 -.148E+03 -.742E+00 -.361E+00 0.141E+01 -.398E-03 -.355E-05 0.320E-03 -.119E+01 0.891E+00 -.282E+03 0.953E+00 -.153E+01 0.281E+03 0.241E+00 0.642E+00 0.109E+01 0.137E-03 -.379E-03 -.103E-02 -.119E+01 0.891E+00 -.282E+03 0.953E+00 -.153E+01 0.281E+03 0.241E+00 0.642E+00 0.109E+01 0.137E-03 -.379E-03 -.103E-02 -.595E+01 -.444E+01 -.292E+03 0.490E+01 0.604E+01 0.286E+03 0.102E+01 -.166E+01 0.588E+01 -.116E-02 0.262E-02 -.347E-02 0.327E+01 0.295E+01 0.994E+03 -.450E+01 -.587E+01 -.100E+04 0.128E+01 0.285E+01 0.598E+01 0.517E-02 -.223E-03 0.407E-02 -.595E+01 -.444E+01 -.292E+03 0.490E+01 0.604E+01 0.286E+03 0.102E+01 -.166E+01 0.588E+01 -.116E-02 0.262E-02 -.347E-02 0.327E+01 0.295E+01 0.994E+03 -.450E+01 -.587E+01 -.100E+04 0.128E+01 0.285E+01 0.598E+01 0.517E-02 -.223E-03 0.407E-02 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.176E+03 -.357E+02 0.223E+02 0.953E+01 -.473E-03 0.172E-02 -.162E-02 0.212E+03 -.142E+03 0.114E+04 -.246E+03 0.168E+03 -.116E+04 0.336E+02 -.254E+02 0.195E+02 0.990E-02 -.811E-02 0.559E-02 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.176E+03 -.357E+02 0.223E+02 0.953E+01 -.473E-03 0.172E-02 -.162E-02 0.212E+03 -.142E+03 0.114E+04 -.246E+03 0.168E+03 -.116E+04 0.336E+02 -.254E+02 0.195E+02 0.990E-02 -.811E-02 0.559E-02 -.988E+01 -.848E+02 -.870E+03 0.112E+02 0.952E+02 0.901E+03 -.139E+01 -.103E+02 -.306E+02 0.166E-02 0.876E-03 -.229E-02 -.183E+02 0.235E+03 0.125E+04 0.219E+02 -.277E+03 -.128E+04 -.360E+01 0.423E+02 0.325E+02 -.707E-03 0.375E-02 0.390E-02 -.988E+01 -.848E+02 -.870E+03 0.112E+02 0.952E+02 0.901E+03 -.139E+01 -.103E+02 -.306E+02 0.166E-02 0.876E-03 -.229E-02 -.183E+02 0.235E+03 0.125E+04 0.219E+02 -.277E+03 -.128E+04 -.360E+01 0.423E+02 0.325E+02 -.707E-03 0.375E-02 0.390E-02 0.283E+00 -.207E+03 0.248E+02 -.816E+00 0.249E+03 -.547E+02 0.507E+00 -.416E+02 0.299E+02 0.922E-03 0.181E-02 -.232E-02 0.619E+02 0.996E+02 0.478E+03 -.670E+02 -.113E+03 -.448E+03 0.514E+01 0.133E+02 -.296E+02 0.453E-03 0.179E-02 -.241E-02 0.283E+00 -.207E+03 0.248E+02 -.816E+00 0.249E+03 -.547E+02 0.507E+00 -.416E+02 0.299E+02 0.922E-03 0.181E-02 -.232E-02 0.619E+02 0.996E+02 0.478E+03 -.670E+02 -.113E+03 -.448E+03 0.514E+01 0.133E+02 -.296E+02 0.453E-03 0.179E-02 -.241E-02 0.176E+03 0.140E+03 -.224E+03 -.210E+03 -.166E+03 0.215E+03 0.345E+02 0.261E+02 0.909E+01 -.335E-02 -.224E-02 -.306E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.718E+01 0.131E-02 0.438E-03 0.178E-02 0.176E+03 0.140E+03 -.224E+03 -.210E+03 -.166E+03 0.215E+03 0.345E+02 0.261E+02 0.909E+01 -.335E-02 -.224E-02 -.306E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.202E+02 0.718E+01 0.131E-02 0.438E-03 0.178E-02 -.111E+02 -.169E+02 0.201E+03 -.123E+01 0.110E+02 -.237E+03 0.123E+02 0.596E+01 0.362E+02 0.101E-02 -.836E-03 0.121E-03 0.199E+02 0.291E+02 0.601E+03 -.112E+02 -.404E+02 -.575E+03 -.877E+01 0.113E+02 -.269E+02 0.221E-02 -.130E-02 0.255E-02 -.111E+02 -.169E+02 0.201E+03 -.123E+01 0.110E+02 -.237E+03 0.123E+02 0.596E+01 0.362E+02 0.101E-02 -.836E-03 0.121E-03 0.199E+02 0.291E+02 0.601E+03 -.112E+02 -.404E+02 -.575E+03 -.877E+01 0.113E+02 -.269E+02 0.221E-02 -.130E-02 0.255E-02 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.733E+02 -.352E+02 0.117E+02 -.205E+02 0.412E-03 -.225E-02 0.401E-03 0.474E+02 -.550E+02 0.747E+03 -.713E+02 0.634E+02 -.737E+03 0.239E+02 -.838E+01 -.102E+02 0.466E-03 -.111E-03 0.642E-03 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.733E+02 -.352E+02 0.117E+02 -.205E+02 0.412E-03 -.225E-02 0.401E-03 0.474E+02 -.550E+02 0.747E+03 -.713E+02 0.634E+02 -.737E+03 0.239E+02 -.838E+01 -.102E+02 0.466E-03 -.111E-03 0.642E-03 0.531E+02 -.285E+02 0.177E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.391E-03 0.795E-03 0.207E-06 -.567E+02 -.108E+02 0.513E+03 0.425E+02 -.253E+01 -.486E+03 0.142E+02 0.133E+02 -.262E+02 0.192E-04 0.147E-03 0.215E-02 0.531E+02 -.285E+02 0.177E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.391E-03 0.795E-03 0.207E-06 -.567E+02 -.108E+02 0.513E+03 0.425E+02 -.253E+01 -.486E+03 0.142E+02 0.133E+02 -.262E+02 0.192E-04 0.147E-03 0.215E-02 0.193E+01 -.680E+01 -.765E+03 -.194E+02 0.862E+01 0.794E+03 0.175E+02 -.183E+01 -.283E+02 0.337E-03 0.721E-03 -.203E-02 0.360E+02 0.509E+01 -.109E+04 -.572E+02 0.105E+02 0.112E+04 0.212E+02 -.155E+02 -.286E+02 -.695E-03 -.211E-02 -.330E-02 0.193E+01 -.680E+01 -.765E+03 -.194E+02 0.862E+01 0.794E+03 0.175E+02 -.183E+01 -.283E+02 0.337E-03 0.721E-03 -.203E-02 0.360E+02 0.509E+01 -.109E+04 -.572E+02 0.105E+02 0.112E+04 0.212E+02 -.155E+02 -.286E+02 -.695E-03 -.211E-02 -.330E-02 0.143E+01 -.197E+00 -.778E+03 0.155E+02 0.294E+01 0.805E+03 -.169E+02 -.272E+01 -.266E+02 -.279E-02 -.510E-03 -.411E-02 -.344E+02 0.962E+01 -.108E+04 0.560E+02 0.819E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.133E-02 -.241E-03 -.255E-02 0.143E+01 -.197E+00 -.778E+03 0.155E+02 0.294E+01 0.805E+03 -.169E+02 -.272E+01 -.266E+02 -.279E-02 -.510E-03 -.411E-02 -.344E+02 0.962E+01 -.108E+04 0.560E+02 0.819E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.133E-02 -.241E-03 -.255E-02 -.369E+02 -.221E+02 -.111E+04 0.665E+02 0.202E+02 0.108E+04 -.296E+02 0.184E+01 0.297E+02 -.308E-02 0.265E-02 -.310E-02 0.452E+01 -.748E+01 -.396E+03 -.324E+01 0.226E+02 0.421E+03 -.130E+01 -.151E+02 -.250E+02 -.165E-03 -.515E-03 -.216E-02 -.369E+02 -.221E+02 -.111E+04 0.665E+02 0.202E+02 0.108E+04 -.296E+02 0.184E+01 0.297E+02 -.308E-02 0.265E-02 -.310E-02 0.452E+01 -.748E+01 -.396E+03 -.324E+01 0.226E+02 0.421E+03 -.130E+01 -.151E+02 -.250E+02 -.165E-03 -.515E-03 -.216E-02 0.130E+02 -.531E+02 -.234E+02 -.151E+02 0.595E+02 0.284E+02 0.215E+01 -.633E+01 -.497E+01 -.257E-04 0.622E-04 -.129E-03 0.189E+01 0.125E+02 0.173E+03 -.129E+00 -.154E+02 -.178E+03 -.177E+01 0.288E+01 0.443E+01 -.263E-03 0.638E-03 0.158E-02 0.130E+02 -.531E+02 -.234E+02 -.151E+02 0.595E+02 0.284E+02 0.215E+01 -.633E+01 -.497E+01 -.257E-04 0.622E-04 -.129E-03 0.189E+01 0.125E+02 0.173E+03 -.129E+00 -.154E+02 -.178E+03 -.177E+01 0.288E+01 0.443E+01 -.263E-03 0.638E-03 0.158E-02 -.477E+02 0.296E+02 -.787E+01 0.538E+02 -.340E+02 0.115E+02 -.599E+01 0.436E+01 -.363E+01 0.307E-03 -.287E-03 0.122E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.509E+01 0.243E+01 0.864E-04 0.305E-04 0.478E-03 -.477E+02 0.296E+02 -.787E+01 0.538E+02 -.340E+02 0.115E+02 -.599E+01 0.436E+01 -.363E+01 0.307E-03 -.287E-03 0.122E-03 0.412E+02 -.241E+02 0.139E+03 -.466E+02 0.291E+02 -.141E+03 0.536E+01 -.509E+01 0.243E+01 0.864E-04 0.305E-04 0.478E-03 0.566E+02 0.488E+02 0.618E+02 -.626E+02 -.536E+02 -.652E+02 0.594E+01 0.480E+01 0.332E+01 0.560E-03 0.300E-03 0.415E-03 -.353E+02 -.232E+02 0.113E+03 0.415E+02 0.270E+02 -.112E+03 -.616E+01 -.377E+01 -.467E+00 0.185E-03 0.885E-04 0.120E-03 0.566E+02 0.488E+02 0.618E+02 -.626E+02 -.536E+02 -.652E+02 0.594E+01 0.480E+01 0.332E+01 0.560E-03 0.300E-03 0.415E-03 -.353E+02 -.232E+02 0.113E+03 0.415E+02 0.270E+02 -.112E+03 -.616E+01 -.377E+01 -.467E+00 0.185E-03 0.885E-04 0.120E-03 0.258E+02 -.606E+02 0.212E+02 -.286E+02 0.681E+02 -.217E+02 0.282E+01 -.753E+01 0.442E+00 0.221E-03 -.665E-03 0.113E-03 -.102E+02 0.241E+02 0.191E+03 0.110E+02 -.297E+02 -.196E+03 -.752E+00 0.563E+01 0.467E+01 -.781E-05 -.699E-03 -.728E-04 0.258E+02 -.606E+02 0.212E+02 -.286E+02 0.681E+02 -.217E+02 0.282E+01 -.753E+01 0.442E+00 0.221E-03 -.665E-03 0.113E-03 -.102E+02 0.241E+02 0.191E+03 0.110E+02 -.297E+02 -.196E+03 -.752E+00 0.563E+01 0.467E+01 -.781E-05 -.699E-03 -.728E-04 -.693E+02 -.163E+02 0.710E+02 0.768E+02 0.173E+02 -.737E+02 -.742E+01 -.970E+00 0.277E+01 -.406E-04 -.237E-04 -.234E-04 -.394E+00 -.281E+01 0.160E+03 -.279E+01 0.335E+01 -.164E+03 0.320E+01 -.534E+00 0.457E+01 -.424E-03 0.129E-03 -.110E-03 -.693E+02 -.163E+02 0.710E+02 0.768E+02 0.173E+02 -.737E+02 -.742E+01 -.970E+00 0.277E+01 -.406E-04 -.237E-04 -.234E-04 -.394E+00 -.281E+01 0.160E+03 -.279E+01 0.335E+01 -.164E+03 0.320E+01 -.534E+00 0.457E+01 -.424E-03 0.129E-03 -.110E-03 0.292E+02 0.275E+02 0.815E+02 -.313E+02 -.315E+02 -.852E+02 0.213E+01 0.391E+01 0.376E+01 -.733E-04 0.639E-04 -.143E-03 -.605E+02 -.343E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.392E+01 0.162E+01 -.390E-03 -.923E-04 0.315E-03 0.292E+02 0.275E+02 0.815E+02 -.313E+02 -.315E+02 -.852E+02 0.213E+01 0.391E+01 0.376E+01 -.733E-04 0.639E-04 -.143E-03 -.605E+02 -.343E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.392E+01 0.162E+01 -.390E-03 -.923E-04 0.315E-03 0.289E+01 -.209E+02 -.413E+02 -.406E+01 0.253E+02 0.355E+02 0.118E+01 -.427E+01 0.572E+01 0.225E-03 -.213E-03 -.132E-03 0.163E+02 0.613E+02 -.146E+03 -.166E+02 -.683E+02 0.143E+03 0.300E+00 0.707E+01 0.271E+01 -.848E-04 0.481E-03 -.180E-03 0.289E+01 -.209E+02 -.413E+02 -.406E+01 0.253E+02 0.355E+02 0.118E+01 -.427E+01 0.572E+01 0.225E-03 -.213E-03 -.132E-03 0.163E+02 0.613E+02 -.146E+03 -.166E+02 -.683E+02 0.143E+03 0.300E+00 0.707E+01 0.271E+01 -.848E-04 0.481E-03 -.180E-03 -.487E+02 0.140E+02 -.106E+03 0.549E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 0.725E-04 0.167E-03 -.517E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 -.927E-04 -.178E-03 -.265E-03 -.487E+02 0.140E+02 -.106E+03 0.549E+02 -.181E+02 0.104E+03 -.619E+01 0.402E+01 0.140E+01 0.725E-04 0.167E-03 -.517E-03 -.510E+02 -.211E+02 -.151E+03 0.574E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 -.927E-04 -.178E-03 -.265E-03 0.476E+02 0.153E+02 -.106E+03 -.536E+02 -.193E+02 0.104E+03 0.601E+01 0.401E+01 0.146E+01 -.709E-03 -.430E-03 -.677E-03 0.510E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.144E+03 0.643E+01 -.231E+01 0.320E+01 0.191E-04 -.689E-04 -.343E-03 0.476E+02 0.153E+02 -.106E+03 -.536E+02 -.193E+02 0.104E+03 0.601E+01 0.401E+01 0.146E+01 -.709E-03 -.430E-03 -.677E-03 0.510E+02 -.173E+02 -.147E+03 -.574E+02 0.196E+02 0.144E+03 0.643E+01 -.231E+01 0.320E+01 0.191E-04 -.689E-04 -.343E-03 -.303E+01 -.139E+02 -.458E+02 0.413E+01 0.177E+02 0.405E+02 -.112E+01 -.377E+01 0.529E+01 -.121E-03 0.602E-03 -.131E-02 -.135E+02 0.663E+02 -.155E+03 0.136E+02 -.739E+02 0.153E+03 -.117E+00 0.752E+01 0.202E+01 -.150E-04 0.221E-04 -.468E-03 -.303E+01 -.139E+02 -.458E+02 0.413E+01 0.177E+02 0.405E+02 -.112E+01 -.377E+01 0.529E+01 -.121E-03 0.602E-03 -.131E-02 -.135E+02 0.663E+02 -.155E+03 0.136E+02 -.739E+02 0.153E+03 -.117E+00 0.752E+01 0.202E+01 -.150E-04 0.221E-04 -.468E-03 0.503E+02 -.642E+02 -.202E+03 -.555E+02 0.707E+02 0.203E+03 0.519E+01 -.650E+01 -.113E+01 -.411E-03 0.281E-03 -.169E-03 0.389E+02 0.113E+02 -.319E+01 -.455E+02 -.129E+02 -.906E+00 0.665E+01 0.159E+01 0.407E+01 0.155E-03 0.870E-04 -.377E-03 0.503E+02 -.642E+02 -.202E+03 -.555E+02 0.707E+02 0.203E+03 0.519E+01 -.650E+01 -.113E+01 -.411E-03 0.281E-03 -.169E-03 0.389E+02 0.113E+02 -.319E+01 -.455E+02 -.129E+02 -.906E+00 0.665E+01 0.159E+01 0.407E+01 0.155E-03 0.870E-04 -.377E-03 0.670E+01 0.503E+02 -.249E+03 -.741E+01 -.557E+02 0.255E+03 0.683E+00 0.543E+01 -.646E+01 0.171E-03 -.594E-03 0.254E-04 -.334E+02 0.214E+02 -.548E+01 0.397E+02 -.241E+02 0.153E+01 -.633E+01 0.263E+01 0.392E+01 0.245E-03 -.186E-03 -.368E-03 0.670E+01 0.503E+02 -.249E+03 -.741E+01 -.557E+02 0.255E+03 0.683E+00 0.543E+01 -.646E+01 0.171E-03 -.594E-03 0.254E-04 -.334E+02 0.214E+02 -.548E+01 0.397E+02 -.241E+02 0.153E+01 -.633E+01 0.263E+01 0.392E+01 0.245E-03 -.186E-03 -.368E-03 ----------------------------------------------------------------------------------------------- 0.613E+01 0.271E+02 0.154E+03 0.185E-12 0.281E-12 -.536E-11 -.617E+01 -.271E+02 -.154E+03 0.196E-01 -.401E-02 -.281E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15304 -0.15650 15.14430 0.003398 -0.003569 0.001972 3.45220 4.79380 15.14430 0.003398 -0.003569 0.001972 6.89541 9.13981 21.21907 0.001515 -0.005609 -0.007195 3.29018 4.18952 21.21907 0.001515 -0.005609 -0.007195 3.21535 8.19790 19.00942 -0.029387 -0.056785 0.023505 3.90321 1.49930 12.65327 0.061184 -0.074539 0.028410 6.82058 3.24761 19.00942 -0.029387 -0.056785 0.023505 0.29798 6.44959 12.65327 0.061184 -0.074539 0.028410 0.84702 2.44675 18.79820 0.013874 -0.013885 -0.012096 6.40847 7.37391 12.31200 -0.028738 0.044253 -0.017287 4.45225 7.39704 18.79820 0.013874 -0.013885 -0.012096 2.80323 2.42361 12.31200 -0.028738 0.044253 -0.017287 3.28179 8.72367 20.48993 -0.024828 -0.006879 0.008796 4.00540 0.33203 11.81106 0.003646 0.024797 0.008674 6.88702 3.77338 20.48993 -0.024828 -0.006879 0.008796 0.40016 5.28233 11.81106 0.003646 0.024797 0.008674 3.12283 9.36538 18.16266 -0.019735 0.018006 -0.040728 3.64538 0.99262 14.12497 0.003659 0.010355 -0.004328 6.72807 4.41509 18.16266 -0.019735 0.018006 -0.040728 0.04014 5.94291 14.12497 0.003659 0.010355 -0.004328 2.03945 7.29874 18.91432 0.063047 0.046775 0.004208 5.20067 2.27566 12.73458 -0.036748 -0.014942 -0.015611 5.64468 2.34844 18.91432 0.063047 0.046775 0.004208 1.59544 7.22596 12.73458 -0.036748 -0.014942 -0.015611 1.17401 0.62803 16.57589 -0.026665 0.023534 0.000390 5.49010 8.75600 14.21219 -0.010947 0.030634 0.014395 4.77925 5.57833 16.57589 -0.026665 0.023534 0.000390 1.88487 3.80571 14.21219 -0.010947 0.030634 0.014395 1.90396 5.08864 16.65590 0.010388 -0.032503 -0.009858 4.94455 4.62927 13.86049 0.016315 0.022682 0.006996 5.50919 0.13834 16.65590 0.010388 -0.032503 -0.009858 1.33931 9.57956 13.86049 0.016315 0.022682 0.006996 0.57874 7.73753 15.88528 0.016635 -0.005023 0.006972 6.74306 1.87446 14.69222 0.001152 -0.007724 0.019442 4.18397 2.78723 15.88528 0.016635 -0.005023 0.006972 3.13783 6.82475 14.69222 0.001152 -0.007724 0.019442 1.23064 0.57924 20.66243 -0.022978 -0.021593 0.032582 1.19150 7.86344 21.98873 0.002942 -0.004716 -0.010945 4.83587 5.52953 20.66243 -0.022978 -0.021593 0.032582 4.79673 2.91315 21.98873 0.002942 -0.004716 -0.010945 1.71687 5.50801 20.72433 -0.013463 0.008537 -0.037958 1.79293 2.92125 21.97106 -0.020078 0.030659 0.012146 5.32211 0.55772 20.72433 -0.013463 0.008537 -0.037958 5.39817 7.87155 21.97106 -0.020078 0.030659 0.012146 3.32873 5.15713 23.13361 -0.014567 0.033047 -0.009447 3.26858 3.39752 19.38021 -0.015503 -0.000454 0.003175 6.93396 0.20683 23.13361 -0.014567 0.033047 -0.009447 6.87382 8.34782 19.38021 -0.015503 -0.000454 0.003175 0.93507 1.35847 17.17415 0.013338 -0.016319 -0.012156 5.82975 8.21630 13.38272 -0.007691 0.004996 -0.009974 4.54030 6.30877 17.17415 0.013338 -0.016319 -0.012156 2.22451 3.26600 13.38272 -0.007691 0.004996 -0.009974 1.87848 0.12321 17.02684 0.025653 -0.010459 -0.003092 4.81305 9.40690 13.89430 0.023137 -0.025141 -0.003711 5.48372 5.07351 17.02684 0.025653 -0.010459 -0.003092 1.20782 4.45661 13.89430 0.023137 -0.025141 -0.003711 1.19513 4.54231 16.26460 -0.003074 0.011565 -0.006486 5.80356 5.14017 13.91852 -0.013581 0.007471 0.015256 4.80036 9.49261 16.26460 -0.003074 0.011565 -0.006486 2.19832 0.18988 13.91852 -0.013581 0.007471 0.015256 1.54369 6.00268 16.59106 -0.020474 0.026601 0.000282 5.06114 3.85718 13.23535 -0.015086 -0.024270 -0.005554 5.14892 1.05239 16.59106 -0.020474 0.026601 0.000282 1.45591 8.80748 13.23535 -0.015086 -0.024270 -0.005554 1.49536 7.85302 15.53949 -0.004889 -0.002728 0.007678 6.14707 1.98658 13.84090 -0.004742 0.001992 -0.008479 5.10059 2.90272 15.53949 -0.004889 -0.002728 0.007678 2.54183 6.93687 13.84090 -0.004742 0.001992 -0.008479 0.22911 7.03814 15.19474 0.002695 -0.002397 -0.007837 0.36625 2.35263 14.48501 0.022158 0.001936 -0.003088 3.83434 2.08784 15.19474 0.002695 -0.002397 -0.007837 3.97148 7.30293 14.48501 0.022158 0.001936 -0.003088 1.07422 1.16934 19.86356 -0.003995 0.036064 -0.026495 1.16103 6.93898 21.61987 -0.013226 0.005395 0.003558 4.67946 6.11963 19.86356 -0.003995 0.036064 -0.026495 4.76627 1.98868 21.61987 -0.013226 0.005395 0.003558 2.04818 0.04600 20.46391 0.013957 -0.000848 0.012213 2.03545 8.19343 21.57057 0.003716 -0.007878 -0.012739 5.65341 4.99630 20.46391 0.013957 -0.000848 0.012213 5.64069 3.24314 21.57057 0.003716 -0.007878 -0.012739 0.90487 4.96334 20.51612 0.025613 0.009810 0.016308 0.94695 3.21776 21.53702 0.008939 -0.008728 0.011471 4.51011 0.01305 20.51612 0.025613 0.009810 0.016308 4.55218 8.16805 21.53702 0.008939 -0.008728 0.011471 1.88194 6.09639 19.90636 -0.008304 -0.013117 0.034261 1.80356 1.96872 21.70008 0.007298 -0.018481 -0.010797 5.48718 1.14609 19.90636 -0.008304 -0.013117 0.034261 5.40880 6.91901 21.70008 0.007298 -0.018481 -0.010797 2.71390 5.89757 23.28543 0.012798 -0.020017 -0.012739 2.44936 3.19210 18.87188 0.005046 0.007504 0.013249 6.31914 0.94728 23.28543 0.012798 -0.020017 -0.012739 6.05459 8.14240 18.87188 0.005046 0.007504 0.013249 -0.37745 -0.40150 23.88543 -0.017195 -0.003076 0.002789 0.45027 8.01352 18.88645 0.013790 -0.004934 -0.000128 3.22779 4.54879 23.88543 -0.017195 -0.003076 0.002789 4.05550 3.06322 18.88645 0.013790 -0.004934 -0.000128 ----------------------------------------------------------------------------------- total drift: -0.016744 0.014846 -0.008261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8111528368 eV energy without entropy= -504.8111528368 energy(sigma->0) = -504.81115284 d Force = 0.6529160E-04[-0.790E-04, 0.210E-03] d Energy = 0.1272751E-03-0.620E-04 d Force =-0.8970368E+01[-0.897E+01,-0.897E+01] d Ewald =-0.8970368E+01-0.144E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3707427E-02 (-0.1992994E+00) number of electron 319.9999999 magnetization augmentation part 24.2894133 magnetization free energy = -0.499469868662E+03 energy without entropy= -0.499469868662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4046582E-02 (-0.4506868E-02) number of electron 319.9999999 magnetization augmentation part 24.2879715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 0.9405 free energy = -0.499473915244E+03 energy without entropy= -0.499473915244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2107531E-03 (-0.1140525E-03) number of electron 319.9999999 magnetization augmentation part 24.2890968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 1.0552 1.5091 free energy = -0.499473704491E+03 energy without entropy= -0.499473704491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1711103E-04 (-0.6239770E-04) number of electron 319.9999999 magnetization augmentation part 24.2890432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.0619 0.9908 0.9908 free energy = -0.499473687380E+03 energy without entropy= -0.499473687380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4848291E-05 (-0.1293620E-04) number of electron 319.9999999 magnetization augmentation part 24.2891354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 2.4723 1.0325 1.0325 0.8608 free energy = -0.499473692228E+03 energy without entropy= -0.499473692228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7152732E-05 (-0.1527082E-05) number of electron 319.9999999 magnetization augmentation part 24.2891354 magnetization free energy = -0.499473699381E+03 energy without entropy= -0.499473699381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6485 2 -41.6485 3 -44.6492 4 -44.6492 5-100.1051 6 -96.0599 7-100.1051 8 -96.0599 9 -79.8627 10 -75.7219 11 -79.8627 12 -75.7219 13 -80.2020 14 -75.3352 15 -80.2020 16 -75.3352 17 -79.4453 18 -76.1847 19 -79.4453 20 -76.1847 21 -79.7947 22 -75.9767 23 -79.7947 24 -75.9767 25 -78.5478 26 -77.1286 27 -78.5478 28 -77.1286 29 -78.5205 30 -76.6532 31 -78.5205 32 -76.6532 33 -77.5723 34 -77.3198 35 -77.5723 36 -77.3198 37 -80.7830 38 -80.7518 39 -80.7830 40 -80.7518 41 -80.7343 42 -80.5902 43 -80.7343 44 -80.5902 45 -81.6439 46 -79.9076 47 -81.6439 48 -79.9076 49 -42.5017 50 -39.4025 51 -42.5017 52 -39.4025 53 -42.3068 54 -40.5823 55 -42.3068 56 -40.5823 57 -42.3561 58 -39.8698 59 -42.3561 60 -39.8698 61 -42.0643 62 -39.7992 63 -42.0643 64 -39.7992 65 -41.3979 66 -39.6764 67 -41.3979 68 -39.6764 69 -40.0458 70 -41.0549 71 -40.0458 72 -41.0549 73 -43.7698 74 -44.1850 75 -43.7698 76 -44.1850 77 -44.1457 78 -44.1654 79 -44.1457 80 -44.1654 81 -44.0833 82 -44.0832 83 -44.0833 84 -44.0832 85 -43.4913 86 -44.0832 87 -43.4913 88 -44.0832 89 -45.4683 90 -43.3061 91 -45.4683 92 -43.3061 93 -45.4721 94 -43.2460 95 -45.4721 96 -43.2460 E-fermi : -1.7163 XC(G=0): -4.2362 alpha+bet : -3.1374 Fermi energy: -1.7163226437 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5557 2.00000 2 -28.5375 2.00000 3 -26.3420 2.00000 4 -26.3317 2.00000 5 -25.7442 2.00000 6 -25.6481 2.00000 7 -25.5480 2.00000 8 -25.4669 2.00000 9 -25.4451 2.00000 10 -25.2106 2.00000 11 -25.0939 2.00000 12 -25.0454 2.00000 13 -24.6414 2.00000 14 -24.6324 2.00000 15 -24.4821 2.00000 16 -24.4601 2.00000 17 -24.4114 2.00000 18 -24.3915 2.00000 19 -24.3549 2.00000 20 -24.3393 2.00000 21 -24.1638 2.00000 22 -24.0649 2.00000 23 -23.3395 2.00000 24 -23.3123 2.00000 25 -23.2273 2.00000 26 -23.2224 2.00000 27 -22.2076 2.00000 28 -22.2071 2.00000 29 -21.8464 2.00000 30 -21.8405 2.00000 31 -21.6651 2.00000 32 -21.5843 2.00000 33 -21.3263 2.00000 34 -21.2170 2.00000 35 -20.4142 2.00000 36 -20.3509 2.00000 37 -20.3263 2.00000 38 -20.2946 2.00000 39 -20.1321 2.00000 40 -20.0608 2.00000 41 -14.8522 2.00000 42 -14.4679 2.00000 43 -14.1953 2.00000 44 -14.1711 2.00000 45 -13.8746 2.00000 46 -13.7555 2.00000 47 -13.4913 2.00000 48 -13.1700 2.00000 49 -12.9770 2.00000 50 -12.8453 2.00000 51 -12.8447 2.00000 52 -12.8391 2.00000 53 -12.6290 2.00000 54 -12.5983 2.00000 55 -12.0616 2.00000 56 -11.8693 2.00000 57 -11.8158 2.00000 58 -11.6640 2.00000 59 -11.6164 2.00000 60 -11.3352 2.00000 61 -11.3119 2.00000 62 -11.2414 2.00000 63 -11.0842 2.00000 64 -10.9561 2.00000 65 -10.8384 2.00000 66 -10.7438 2.00000 67 -10.7225 2.00000 68 -10.7101 2.00000 69 -10.5977 2.00000 70 -10.5062 2.00000 71 -10.4044 2.00000 72 -10.2789 2.00000 73 -10.2053 2.00000 74 -10.0727 2.00000 75 -10.0492 2.00000 76 -10.0456 2.00000 77 -10.0018 2.00000 78 -9.7789 2.00000 79 -9.7611 2.00000 80 -9.7578 2.00000 81 -9.7418 2.00000 82 -9.6389 2.00000 83 -9.6129 2.00000 84 -9.4909 2.00000 85 -9.1816 2.00000 86 -8.8928 2.00000 87 -8.7547 2.00000 88 -8.6849 2.00000 89 -8.5390 2.00000 90 -8.4891 2.00000 91 -8.4812 2.00000 92 -8.3746 2.00000 93 -8.3734 2.00000 94 -8.3211 2.00000 95 -8.2362 2.00000 96 -8.2140 2.00000 97 -8.1172 2.00000 98 -8.1133 2.00000 99 -8.0023 2.00000 100 -7.9856 2.00000 101 -7.9298 2.00000 102 -7.9295 2.00000 103 -7.9165 2.00000 104 -7.8640 2.00000 105 -7.8515 2.00000 106 -7.8385 2.00000 107 -7.7762 2.00000 108 -7.7605 2.00000 109 -7.7401 2.00000 110 -7.5489 2.00000 111 -7.5479 2.00000 112 -7.5121 2.00000 113 -7.4860 2.00000 114 -7.3312 2.00000 115 -7.1772 2.00000 116 -6.9756 2.00000 117 -6.8148 2.00000 118 -6.8062 2.00000 119 -6.7980 2.00000 120 -6.7634 2.00000 121 -6.7184 2.00000 122 -6.6837 2.00000 123 -6.5310 2.00000 124 -6.5195 2.00000 125 -6.3564 2.00000 126 -6.3423 2.00000 127 -6.2593 2.00000 128 -6.2570 2.00000 129 -6.2065 2.00000 130 -6.0828 2.00000 131 -6.0636 2.00000 132 -6.0062 2.00000 133 -5.4097 2.00000 134 -5.3674 2.00000 135 -5.3616 2.00000 136 -5.2499 2.00000 137 -5.0958 2.00000 138 -5.0310 2.00000 139 -4.8940 2.00000 140 -4.7806 2.00000 141 -4.5427 2.00000 142 -4.5187 2.00000 143 -4.4642 2.00000 144 -4.3069 2.00000 145 -4.2916 2.00000 146 -4.1956 2.00000 147 -3.9568 2.00000 148 -3.9355 2.00000 149 -3.8338 2.00000 150 -3.8304 2.00000 151 -3.7312 2.00000 152 -3.7087 2.00000 153 -3.5642 2.00000 154 -3.4459 2.00000 155 -2.4910 2.00000 156 -2.4358 2.00000 157 -2.2762 2.00000 158 -2.1721 2.00000 159 -1.9772 2.00000 160 -1.9530 2.00000 161 -1.4771 0.00000 162 -0.2433 0.00000 163 0.0145 0.00000 164 0.4096 0.00000 165 1.0209 0.00000 166 1.2521 0.00000 167 1.5941 0.00000 168 1.8385 0.00000 169 1.9562 0.00000 170 1.9853 0.00000 171 2.0127 0.00000 172 2.2966 0.00000 173 2.4592 0.00000 174 2.4726 0.00000 175 2.6632 0.00000 176 2.7573 0.00000 177 2.8845 0.00000 178 2.9146 0.00000 179 2.9629 0.00000 180 2.9991 0.00000 181 3.0252 0.00000 182 3.1719 0.00000 183 3.2370 0.00000 184 3.3082 0.00000 185 3.4437 0.00000 186 3.4604 0.00000 187 3.4994 0.00000 188 3.7117 0.00000 189 3.7372 0.00000 190 3.7848 0.00000 191 3.8297 0.00000 192 3.9409 0.00000 193 4.0999 0.00000 194 4.1192 0.00000 195 4.1450 0.00000 196 4.2003 0.00000 197 4.2439 0.00000 198 4.4504 0.00000 199 4.4829 0.00000 200 4.5525 0.00000 201 4.7323 0.00000 202 5.0140 0.00000 203 5.0293 0.00000 204 5.0590 0.00000 205 5.1443 0.00000 206 5.2172 0.00000 207 5.2185 0.00000 208 5.2956 0.00000 209 5.3228 0.00000 210 5.3599 0.00000 211 5.4440 0.00000 212 5.5005 0.00000 213 5.5157 0.00000 214 5.5628 0.00000 215 5.6314 0.00000 216 5.6611 0.00000 217 5.7371 0.00000 218 5.7937 0.00000 219 5.7960 0.00000 220 5.8339 0.00000 221 5.8633 0.00000 222 5.9467 0.00000 223 5.9681 0.00000 224 6.0553 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5490 2.00000 2 -28.5399 2.00000 3 -26.3390 2.00000 4 -26.3338 2.00000 5 -25.7256 2.00000 6 -25.6797 2.00000 7 -25.5245 2.00000 8 -25.4856 2.00000 9 -25.3974 2.00000 10 -25.2811 2.00000 11 -25.0863 2.00000 12 -25.0630 2.00000 13 -24.6912 2.00000 14 -24.6791 2.00000 15 -24.4759 2.00000 16 -24.4680 2.00000 17 -24.4648 2.00000 18 -24.4524 2.00000 19 -24.2350 2.00000 20 -24.2046 2.00000 21 -24.1429 2.00000 22 -24.0682 2.00000 23 -23.3352 2.00000 24 -23.3217 2.00000 25 -23.2246 2.00000 26 -23.2224 2.00000 27 -22.2043 2.00000 28 -22.2038 2.00000 29 -21.8792 2.00000 30 -21.8786 2.00000 31 -21.6169 2.00000 32 -21.5768 2.00000 33 -21.2902 2.00000 34 -21.2384 2.00000 35 -20.3958 2.00000 36 -20.3591 2.00000 37 -20.3294 2.00000 38 -20.3185 2.00000 39 -20.1094 2.00000 40 -20.0739 2.00000 41 -14.8254 2.00000 42 -14.6529 2.00000 43 -14.1896 2.00000 44 -14.1768 2.00000 45 -13.8811 2.00000 46 -13.8068 2.00000 47 -13.3526 2.00000 48 -13.2789 2.00000 49 -13.1026 2.00000 50 -13.0597 2.00000 51 -12.8078 2.00000 52 -12.7813 2.00000 53 -12.5898 2.00000 54 -12.5295 2.00000 55 -11.9852 2.00000 56 -11.9477 2.00000 57 -11.6195 2.00000 58 -11.5396 2.00000 59 -11.5229 2.00000 60 -11.2934 2.00000 61 -11.2713 2.00000 62 -11.2708 2.00000 63 -11.0264 2.00000 64 -10.9516 2.00000 65 -10.8423 2.00000 66 -10.7985 2.00000 67 -10.7752 2.00000 68 -10.6579 2.00000 69 -10.5695 2.00000 70 -10.4978 2.00000 71 -10.3077 2.00000 72 -10.2473 2.00000 73 -10.1328 2.00000 74 -10.1065 2.00000 75 -10.0672 2.00000 76 -10.0204 2.00000 77 -9.9929 2.00000 78 -9.9904 2.00000 79 -9.7592 2.00000 80 -9.7549 2.00000 81 -9.7134 2.00000 82 -9.6065 2.00000 83 -9.5570 2.00000 84 -9.4575 2.00000 85 -9.1414 2.00000 86 -8.9043 2.00000 87 -8.8280 2.00000 88 -8.7167 2.00000 89 -8.5910 2.00000 90 -8.5538 2.00000 91 -8.3925 2.00000 92 -8.3683 2.00000 93 -8.3333 2.00000 94 -8.3040 2.00000 95 -8.2352 2.00000 96 -8.1750 2.00000 97 -8.1306 2.00000 98 -8.1231 2.00000 99 -8.0770 2.00000 100 -8.0484 2.00000 101 -8.0328 2.00000 102 -7.9910 2.00000 103 -7.9606 2.00000 104 -7.8547 2.00000 105 -7.8354 2.00000 106 -7.7808 2.00000 107 -7.7751 2.00000 108 -7.7209 2.00000 109 -7.6732 2.00000 110 -7.5655 2.00000 111 -7.5296 2.00000 112 -7.5283 2.00000 113 -7.4866 2.00000 114 -7.4840 2.00000 115 -7.1074 2.00000 116 -7.0584 2.00000 117 -6.8418 2.00000 118 -6.8381 2.00000 119 -6.7597 2.00000 120 -6.7289 2.00000 121 -6.7212 2.00000 122 -6.6865 2.00000 123 -6.4464 2.00000 124 -6.4407 2.00000 125 -6.3665 2.00000 126 -6.3525 2.00000 127 -6.3037 2.00000 128 -6.2311 2.00000 129 -6.2050 2.00000 130 -6.1827 2.00000 131 -6.1160 2.00000 132 -6.0938 2.00000 133 -5.4404 2.00000 134 -5.4116 2.00000 135 -5.3338 2.00000 136 -5.2591 2.00000 137 -5.0646 2.00000 138 -5.0278 2.00000 139 -4.8684 2.00000 140 -4.8211 2.00000 141 -4.5378 2.00000 142 -4.5330 2.00000 143 -4.3996 2.00000 144 -4.3365 2.00000 145 -4.3008 2.00000 146 -4.2677 2.00000 147 -3.9718 2.00000 148 -3.9648 2.00000 149 -3.8164 2.00000 150 -3.7989 2.00000 151 -3.7329 2.00000 152 -3.7302 2.00000 153 -3.5243 2.00000 154 -3.4651 2.00000 155 -2.4641 2.00000 156 -2.4380 2.00000 157 -2.2470 2.00000 158 -2.1955 2.00000 159 -1.9780 2.00000 160 -1.9664 2.00000 161 -1.1255 0.00000 162 -0.4128 0.00000 163 0.3572 0.00000 164 0.5401 0.00000 165 0.7273 0.00000 166 1.2309 0.00000 167 1.4589 0.00000 168 1.6882 0.00000 169 1.8514 0.00000 170 1.8803 0.00000 171 2.1775 0.00000 172 2.3522 0.00000 173 2.4694 0.00000 174 2.4846 0.00000 175 2.5738 0.00000 176 2.7095 0.00000 177 2.8272 0.00000 178 2.8827 0.00000 179 3.0542 0.00000 180 3.0838 0.00000 181 3.1097 0.00000 182 3.1679 0.00000 183 3.3020 0.00000 184 3.3750 0.00000 185 3.3936 0.00000 186 3.4658 0.00000 187 3.5265 0.00000 188 3.5977 0.00000 189 3.7822 0.00000 190 3.8366 0.00000 191 3.9254 0.00000 192 4.0074 0.00000 193 4.2142 0.00000 194 4.2566 0.00000 195 4.3226 0.00000 196 4.3616 0.00000 197 4.3838 0.00000 198 4.5140 0.00000 199 4.5991 0.00000 200 4.6292 0.00000 201 4.7735 0.00000 202 4.8054 0.00000 203 4.8699 0.00000 204 5.0034 0.00000 205 5.0389 0.00000 206 5.0917 0.00000 207 5.1270 0.00000 208 5.2318 0.00000 209 5.2674 0.00000 210 5.3770 0.00000 211 5.4154 0.00000 212 5.4306 0.00000 213 5.5518 0.00000 214 5.5737 0.00000 215 5.6484 0.00000 216 5.6626 0.00000 217 5.7356 0.00000 218 5.7680 0.00000 219 5.8070 0.00000 220 5.8154 0.00000 221 5.8926 0.00000 222 5.9276 0.00000 223 6.0195 0.00000 224 6.0389 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5466 2.00000 2 -28.5466 2.00000 3 -26.3368 2.00000 4 -26.3368 2.00000 5 -25.6915 2.00000 6 -25.6915 2.00000 7 -25.5641 2.00000 8 -25.5641 2.00000 9 -25.2461 2.00000 10 -25.2461 2.00000 11 -25.1050 2.00000 12 -25.1050 2.00000 13 -24.6350 2.00000 14 -24.6350 2.00000 15 -24.4712 2.00000 16 -24.4712 2.00000 17 -24.4008 2.00000 18 -24.4008 2.00000 19 -24.3476 2.00000 20 -24.3476 2.00000 21 -24.1105 2.00000 22 -24.1105 2.00000 23 -23.3265 2.00000 24 -23.3265 2.00000 25 -23.2248 2.00000 26 -23.2248 2.00000 27 -22.2074 2.00000 28 -22.2074 2.00000 29 -21.8447 2.00000 30 -21.8447 2.00000 31 -21.6230 2.00000 32 -21.6230 2.00000 33 -21.2755 2.00000 34 -21.2755 2.00000 35 -20.3791 2.00000 36 -20.3791 2.00000 37 -20.3091 2.00000 38 -20.3091 2.00000 39 -20.0976 2.00000 40 -20.0976 2.00000 41 -14.7102 2.00000 42 -14.7102 2.00000 43 -14.1826 2.00000 44 -14.1826 2.00000 45 -13.6439 2.00000 46 -13.6439 2.00000 47 -13.4675 2.00000 48 -13.4675 2.00000 49 -12.9291 2.00000 50 -12.9291 2.00000 51 -12.8184 2.00000 52 -12.8184 2.00000 53 -12.6583 2.00000 54 -12.6583 2.00000 55 -11.9249 2.00000 56 -11.9249 2.00000 57 -11.6784 2.00000 58 -11.6784 2.00000 59 -11.5055 2.00000 60 -11.5055 2.00000 61 -11.2997 2.00000 62 -11.2997 2.00000 63 -10.9869 2.00000 64 -10.9869 2.00000 65 -10.8186 2.00000 66 -10.8186 2.00000 67 -10.7627 2.00000 68 -10.7627 2.00000 69 -10.5705 2.00000 70 -10.5705 2.00000 71 -10.3253 2.00000 72 -10.3253 2.00000 73 -10.1177 2.00000 74 -10.1177 2.00000 75 -10.0420 2.00000 76 -10.0420 2.00000 77 -9.8562 2.00000 78 -9.8562 2.00000 79 -9.7510 2.00000 80 -9.7510 2.00000 81 -9.7012 2.00000 82 -9.7012 2.00000 83 -9.5813 2.00000 84 -9.5813 2.00000 85 -9.0041 2.00000 86 -9.0041 2.00000 87 -8.7128 2.00000 88 -8.7128 2.00000 89 -8.5202 2.00000 90 -8.5202 2.00000 91 -8.4637 2.00000 92 -8.4637 2.00000 93 -8.3307 2.00000 94 -8.3307 2.00000 95 -8.1874 2.00000 96 -8.1874 2.00000 97 -8.1333 2.00000 98 -8.1333 2.00000 99 -8.0389 2.00000 100 -8.0389 2.00000 101 -7.9816 2.00000 102 -7.9816 2.00000 103 -7.8711 2.00000 104 -7.8711 2.00000 105 -7.7824 2.00000 106 -7.7824 2.00000 107 -7.7464 2.00000 108 -7.7464 2.00000 109 -7.5959 2.00000 110 -7.5959 2.00000 111 -7.5120 2.00000 112 -7.5120 2.00000 113 -7.4839 2.00000 114 -7.4839 2.00000 115 -7.1242 2.00000 116 -7.1242 2.00000 117 -6.8931 2.00000 118 -6.8931 2.00000 119 -6.7248 2.00000 120 -6.7248 2.00000 121 -6.7084 2.00000 122 -6.7084 2.00000 123 -6.4680 2.00000 124 -6.4680 2.00000 125 -6.3338 2.00000 126 -6.3338 2.00000 127 -6.2363 2.00000 128 -6.2363 2.00000 129 -6.1819 2.00000 130 -6.1819 2.00000 131 -6.0402 2.00000 132 -6.0402 2.00000 133 -5.3680 2.00000 134 -5.3680 2.00000 135 -5.3019 2.00000 136 -5.3019 2.00000 137 -5.0723 2.00000 138 -5.0723 2.00000 139 -4.8303 2.00000 140 -4.8303 2.00000 141 -4.5190 2.00000 142 -4.5190 2.00000 143 -4.3596 2.00000 144 -4.3596 2.00000 145 -4.2939 2.00000 146 -4.2939 2.00000 147 -3.9600 2.00000 148 -3.9600 2.00000 149 -3.8018 2.00000 150 -3.8018 2.00000 151 -3.7505 2.00000 152 -3.7505 2.00000 153 -3.4983 2.00000 154 -3.4983 2.00000 155 -2.4557 2.00000 156 -2.4557 2.00000 157 -2.2238 2.00000 158 -2.2238 2.00000 159 -1.9702 2.00000 160 -1.9702 2.00000 161 -1.0448 0.00000 162 -1.0448 0.00000 163 0.4155 0.00000 164 0.4155 0.00000 165 1.2431 0.00000 166 1.2431 0.00000 167 1.5884 0.00000 168 1.5884 0.00000 169 1.9615 0.00000 170 1.9615 0.00000 171 2.1934 0.00000 172 2.1934 0.00000 173 2.5047 0.00000 174 2.5047 0.00000 175 2.6450 0.00000 176 2.6450 0.00000 177 2.8919 0.00000 178 2.8919 0.00000 179 2.9785 0.00000 180 2.9785 0.00000 181 3.1028 0.00000 182 3.1028 0.00000 183 3.2113 0.00000 184 3.2113 0.00000 185 3.4685 0.00000 186 3.4685 0.00000 187 3.5820 0.00000 188 3.5820 0.00000 189 3.6687 0.00000 190 3.6687 0.00000 191 3.9062 0.00000 192 3.9062 0.00000 193 4.2665 0.00000 194 4.2665 0.00000 195 4.3609 0.00000 196 4.3609 0.00000 197 4.4821 0.00000 198 4.4821 0.00000 199 4.6124 0.00000 200 4.6124 0.00000 201 4.8087 0.00000 202 4.8087 0.00000 203 4.9249 0.00000 204 4.9249 0.00000 205 4.9895 0.00000 206 4.9895 0.00000 207 5.2091 0.00000 208 5.2091 0.00000 209 5.2607 0.00000 210 5.2607 0.00000 211 5.4521 0.00000 212 5.4521 0.00000 213 5.5055 0.00000 214 5.5055 0.00000 215 5.6078 0.00000 216 5.6078 0.00000 217 5.7349 0.00000 218 5.7349 0.00000 219 5.8645 0.00000 220 5.8645 0.00000 221 5.9188 0.00000 222 5.9188 0.00000 223 5.9954 0.00000 224 5.9954 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5446 2.00000 2 -28.5444 2.00000 3 -26.3375 2.00000 4 -26.3351 2.00000 5 -25.6860 2.00000 6 -25.6714 2.00000 7 -25.5906 2.00000 8 -25.5776 2.00000 9 -25.2407 2.00000 10 -25.2253 2.00000 11 -25.1259 2.00000 12 -25.1208 2.00000 13 -24.6981 2.00000 14 -24.6913 2.00000 15 -24.4711 2.00000 16 -24.4698 2.00000 17 -24.4643 2.00000 18 -24.4499 2.00000 19 -24.2238 2.00000 20 -24.2189 2.00000 21 -24.1023 2.00000 22 -24.0980 2.00000 23 -23.3346 2.00000 24 -23.3216 2.00000 25 -23.2243 2.00000 26 -23.2237 2.00000 27 -22.2056 2.00000 28 -22.2026 2.00000 29 -21.8873 2.00000 30 -21.8759 2.00000 31 -21.6070 2.00000 32 -21.5742 2.00000 33 -21.2939 2.00000 34 -21.2415 2.00000 35 -20.3975 2.00000 36 -20.3609 2.00000 37 -20.3249 2.00000 38 -20.3199 2.00000 39 -20.1146 2.00000 40 -20.0682 2.00000 41 -14.7749 2.00000 42 -14.7388 2.00000 43 -14.1900 2.00000 44 -14.1751 2.00000 45 -13.7583 2.00000 46 -13.7429 2.00000 47 -13.4339 2.00000 48 -13.3825 2.00000 49 -13.1065 2.00000 50 -13.0674 2.00000 51 -12.8291 2.00000 52 -12.7846 2.00000 53 -12.5638 2.00000 54 -12.5635 2.00000 55 -11.8752 2.00000 56 -11.7951 2.00000 57 -11.7031 2.00000 58 -11.6779 2.00000 59 -11.4770 2.00000 60 -11.3348 2.00000 61 -11.3224 2.00000 62 -11.1734 2.00000 63 -11.0185 2.00000 64 -10.9503 2.00000 65 -10.8449 2.00000 66 -10.8352 2.00000 67 -10.7876 2.00000 68 -10.6804 2.00000 69 -10.6083 2.00000 70 -10.4361 2.00000 71 -10.2770 2.00000 72 -10.2336 2.00000 73 -10.1110 2.00000 74 -10.1088 2.00000 75 -10.0613 2.00000 76 -10.0118 2.00000 77 -10.0011 2.00000 78 -9.9745 2.00000 79 -9.7300 2.00000 80 -9.7054 2.00000 81 -9.7049 2.00000 82 -9.6866 2.00000 83 -9.5406 2.00000 84 -9.5340 2.00000 85 -9.0916 2.00000 86 -9.0373 2.00000 87 -8.7618 2.00000 88 -8.7567 2.00000 89 -8.6311 2.00000 90 -8.5592 2.00000 91 -8.3933 2.00000 92 -8.3652 2.00000 93 -8.3097 2.00000 94 -8.3029 2.00000 95 -8.2073 2.00000 96 -8.2000 2.00000 97 -8.1340 2.00000 98 -8.1242 2.00000 99 -8.1099 2.00000 100 -8.0724 2.00000 101 -8.0080 2.00000 102 -7.9930 2.00000 103 -7.8997 2.00000 104 -7.8709 2.00000 105 -7.7953 2.00000 106 -7.7806 2.00000 107 -7.6909 2.00000 108 -7.6735 2.00000 109 -7.6201 2.00000 110 -7.5913 2.00000 111 -7.5781 2.00000 112 -7.5008 2.00000 113 -7.4858 2.00000 114 -7.4442 2.00000 115 -7.2078 2.00000 116 -7.0643 2.00000 117 -7.0022 2.00000 118 -6.7819 2.00000 119 -6.7610 2.00000 120 -6.7361 2.00000 121 -6.7123 2.00000 122 -6.6649 2.00000 123 -6.4874 2.00000 124 -6.4029 2.00000 125 -6.3793 2.00000 126 -6.3076 2.00000 127 -6.2959 2.00000 128 -6.2487 2.00000 129 -6.2053 2.00000 130 -6.1994 2.00000 131 -6.1010 2.00000 132 -6.1005 2.00000 133 -5.4707 2.00000 134 -5.3792 2.00000 135 -5.3199 2.00000 136 -5.2389 2.00000 137 -5.0597 2.00000 138 -5.0214 2.00000 139 -4.8783 2.00000 140 -4.8507 2.00000 141 -4.5636 2.00000 142 -4.4644 2.00000 143 -4.4292 2.00000 144 -4.3564 2.00000 145 -4.2848 2.00000 146 -4.2660 2.00000 147 -3.9685 2.00000 148 -3.9592 2.00000 149 -3.8486 2.00000 150 -3.7747 2.00000 151 -3.7467 2.00000 152 -3.7395 2.00000 153 -3.5052 2.00000 154 -3.4670 2.00000 155 -2.4742 2.00000 156 -2.4360 2.00000 157 -2.2579 2.00000 158 -2.1800 2.00000 159 -1.9803 2.00000 160 -1.9596 2.00000 161 -0.8315 0.00000 162 -0.7312 0.00000 163 0.2708 0.00000 164 0.3190 0.00000 165 1.0003 0.00000 166 1.0609 0.00000 167 1.5272 0.00000 168 1.7097 0.00000 169 2.0582 0.00000 170 2.0999 0.00000 171 2.2709 0.00000 172 2.2818 0.00000 173 2.4389 0.00000 174 2.5643 0.00000 175 2.6798 0.00000 176 2.6895 0.00000 177 2.8014 0.00000 178 2.9207 0.00000 179 3.0262 0.00000 180 3.1106 0.00000 181 3.1218 0.00000 182 3.1595 0.00000 183 3.2601 0.00000 184 3.2631 0.00000 185 3.3400 0.00000 186 3.4603 0.00000 187 3.5431 0.00000 188 3.5804 0.00000 189 3.6791 0.00000 190 3.6988 0.00000 191 3.9248 0.00000 192 3.9372 0.00000 193 4.1548 0.00000 194 4.1552 0.00000 195 4.3034 0.00000 196 4.4012 0.00000 197 4.5086 0.00000 198 4.5206 0.00000 199 4.6685 0.00000 200 4.6713 0.00000 201 4.7926 0.00000 202 4.8350 0.00000 203 4.8352 0.00000 204 4.9557 0.00000 205 4.9615 0.00000 206 5.0033 0.00000 207 5.0652 0.00000 208 5.1729 0.00000 209 5.2157 0.00000 210 5.3372 0.00000 211 5.4009 0.00000 212 5.4605 0.00000 213 5.5738 0.00000 214 5.5979 0.00000 215 5.6406 0.00000 216 5.6458 0.00000 217 5.6803 0.00000 218 5.6951 0.00000 219 5.7540 0.00000 220 5.8357 0.00000 221 5.8620 0.00000 222 5.9017 0.00000 223 5.9317 0.00000 224 5.9864 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.009 -0.042 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.000 -0.003 -0.006 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288932 Edisp (eV): -5.33880 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79358.10395 79792.46313-86311.14167 -390.73297 376.32978 328.79145 Hartree 84146.20679 84478.87480-78537.84242 -206.29709 181.84462 192.43527 E(xc) -1470.82685 -1470.12640 -1473.71913 -0.94442 1.02780 0.89596 Local ************************160485.87839 562.78402 -519.00066 -494.09809 n-local -843.25519 -835.01975 -857.30072 -2.54415 0.63794 1.03085 augment 207.66781 208.36338 219.81392 2.17976 -2.54263 -1.65347 Kinetic 6077.24418 6073.16985 6264.54096 35.90556 -37.83269 -28.12028 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77539 -6.60561 -5.92503 0.10559 -0.08005 -0.00635 ------------------------------------------------------------------------------------- Total 3.56381 0.72540 -2.95704 0.45631 0.38412 -0.72466 in kB 3.07629 0.62617 -2.55252 0.39389 0.33157 -0.62553 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.364E+01 0.310E+00 0.147E+03 -.290E+01 0.350E-01 -.148E+03 -.747E+00 -.352E+00 0.142E+01 0.448E-04 -.168E-03 0.479E-03 0.364E+01 0.310E+00 0.147E+03 -.290E+01 0.350E-01 -.148E+03 -.747E+00 -.352E+00 0.142E+01 0.448E-04 -.168E-03 0.479E-03 -.120E+01 0.870E+00 -.282E+03 0.974E+00 -.151E+01 0.281E+03 0.236E+00 0.652E+00 0.109E+01 -.445E-03 -.113E-04 -.777E-03 -.120E+01 0.870E+00 -.282E+03 0.974E+00 -.151E+01 0.281E+03 0.236E+00 0.652E+00 0.109E+01 -.445E-03 -.113E-04 -.777E-03 -.616E+01 -.465E+01 -.292E+03 0.510E+01 0.625E+01 0.286E+03 0.108E+01 -.161E+01 0.586E+01 0.336E-03 -.428E-03 0.123E-02 0.338E+01 0.272E+01 0.994E+03 -.462E+01 -.565E+01 -.100E+04 0.123E+01 0.291E+01 0.599E+01 -.700E-03 -.382E-03 0.576E-03 -.616E+01 -.465E+01 -.292E+03 0.510E+01 0.625E+01 0.286E+03 0.108E+01 -.161E+01 0.586E+01 0.336E-03 -.428E-03 0.123E-02 0.338E+01 0.272E+01 0.994E+03 -.462E+01 -.565E+01 -.100E+04 0.123E+01 0.291E+01 0.599E+01 -.700E-03 -.382E-03 0.576E-03 -.187E+03 0.113E+03 -.186E+03 0.222E+03 -.135E+03 0.177E+03 -.357E+02 0.222E+02 0.953E+01 -.316E-03 0.625E-03 0.149E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 0.554E-02 -.226E-02 0.250E-02 -.187E+03 0.113E+03 -.186E+03 0.222E+03 -.135E+03 0.177E+03 -.357E+02 0.222E+02 0.953E+01 -.316E-03 0.625E-03 0.149E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 0.554E-02 -.226E-02 0.250E-02 -.974E+01 -.847E+02 -.870E+03 0.111E+02 0.950E+02 0.901E+03 -.140E+01 -.103E+02 -.307E+02 -.154E-02 -.754E-03 0.175E-03 -.184E+02 0.235E+03 0.125E+04 0.220E+02 -.278E+03 -.129E+04 -.360E+01 0.424E+02 0.326E+02 0.647E-02 0.115E-02 0.604E-02 -.974E+01 -.847E+02 -.870E+03 0.111E+02 0.950E+02 0.901E+03 -.140E+01 -.103E+02 -.307E+02 -.154E-02 -.754E-03 0.175E-03 -.184E+02 0.235E+03 0.125E+04 0.220E+02 -.278E+03 -.129E+04 -.360E+01 0.424E+02 0.326E+02 0.647E-02 0.115E-02 0.604E-02 -.149E-01 -.207E+03 0.245E+02 -.418E+00 0.249E+03 -.544E+02 0.406E+00 -.416E+02 0.298E+02 0.114E-02 0.174E-02 0.369E-03 0.621E+02 0.997E+02 0.478E+03 -.673E+02 -.113E+03 -.448E+03 0.522E+01 0.133E+02 -.296E+02 0.287E-02 0.152E-02 -.441E-03 -.149E-01 -.207E+03 0.245E+02 -.418E+00 0.249E+03 -.544E+02 0.406E+00 -.416E+02 0.298E+02 0.114E-02 0.174E-02 0.369E-03 0.621E+02 0.997E+02 0.478E+03 -.673E+02 -.113E+03 -.448E+03 0.522E+01 0.133E+02 -.296E+02 0.287E-02 0.152E-02 -.441E-03 0.176E+03 0.140E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.261E+02 0.913E+01 -.141E-03 0.223E-02 -.172E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.203E+02 0.723E+01 0.951E-03 -.253E-02 0.162E-02 0.176E+03 0.140E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.261E+02 0.913E+01 -.141E-03 0.223E-02 -.172E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.203E+02 0.723E+01 0.951E-03 -.253E-02 0.162E-02 -.112E+02 -.168E+02 0.201E+03 -.983E+00 0.108E+02 -.237E+03 0.122E+02 0.599E+01 0.363E+02 0.321E-02 0.146E-02 0.120E-02 0.200E+02 0.290E+02 0.602E+03 -.113E+02 -.402E+02 -.575E+03 -.878E+01 0.113E+02 -.269E+02 0.636E-02 -.314E-02 0.108E-03 -.112E+02 -.168E+02 0.201E+03 -.983E+00 0.108E+02 -.237E+03 0.122E+02 0.599E+01 0.363E+02 0.321E-02 0.146E-02 0.120E-02 0.200E+02 0.290E+02 0.602E+03 -.113E+02 -.402E+02 -.575E+03 -.878E+01 0.113E+02 -.269E+02 0.636E-02 -.314E-02 0.108E-03 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.733E+02 -.351E+02 0.118E+02 -.206E+02 0.141E-02 -.863E-02 0.163E-02 0.475E+02 -.549E+02 0.748E+03 -.715E+02 0.633E+02 -.738E+03 0.240E+02 -.844E+01 -.101E+02 0.279E-02 0.386E-02 0.826E-04 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.733E+02 -.351E+02 0.118E+02 -.206E+02 0.141E-02 -.863E-02 0.163E-02 0.475E+02 -.549E+02 0.748E+03 -.715E+02 0.633E+02 -.738E+03 0.240E+02 -.844E+01 -.101E+02 0.279E-02 0.386E-02 0.826E-04 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.474E-02 0.886E-03 0.201E-02 -.567E+02 -.110E+02 0.512E+03 0.424E+02 -.231E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.319E-02 -.489E-03 0.606E-02 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.474E-02 0.886E-03 0.201E-02 -.567E+02 -.110E+02 0.512E+03 0.424E+02 -.231E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.319E-02 -.489E-03 0.606E-02 0.201E+01 -.688E+01 -.766E+03 -.195E+02 0.873E+01 0.794E+03 0.175E+02 -.182E+01 -.282E+02 -.377E-02 -.128E-02 0.248E-02 0.362E+02 0.496E+01 -.109E+04 -.574E+02 0.106E+02 0.112E+04 0.212E+02 -.156E+02 -.287E+02 -.384E-02 -.434E-02 -.520E-02 0.201E+01 -.688E+01 -.766E+03 -.195E+02 0.873E+01 0.794E+03 0.175E+02 -.182E+01 -.282E+02 -.377E-02 -.128E-02 0.248E-02 0.362E+02 0.496E+01 -.109E+04 -.574E+02 0.106E+02 0.112E+04 0.212E+02 -.156E+02 -.287E+02 -.384E-02 -.434E-02 -.520E-02 0.126E+01 -.269E+00 -.777E+03 0.158E+02 0.299E+01 0.804E+03 -.170E+02 -.268E+01 -.266E+02 -.598E-02 -.151E-02 -.569E-02 -.345E+02 0.967E+01 -.108E+04 0.561E+02 0.811E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.640E-02 0.269E-02 -.379E-02 0.126E+01 -.269E+00 -.777E+03 0.158E+02 0.299E+01 0.804E+03 -.170E+02 -.268E+01 -.266E+02 -.598E-02 -.151E-02 -.569E-02 -.345E+02 0.967E+01 -.108E+04 0.561E+02 0.811E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 -.640E-02 0.269E-02 -.379E-02 -.371E+02 -.216E+02 -.111E+04 0.669E+02 0.194E+02 0.108E+04 -.298E+02 0.213E+01 0.296E+02 -.114E-01 0.697E-02 -.647E-02 0.435E+01 -.738E+01 -.396E+03 -.303E+01 0.225E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 -.500E-02 0.907E-03 0.639E-03 -.371E+02 -.216E+02 -.111E+04 0.669E+02 0.194E+02 0.108E+04 -.298E+02 0.213E+01 0.296E+02 -.114E-01 0.697E-02 -.647E-02 0.435E+01 -.738E+01 -.396E+03 -.303E+01 0.225E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 -.500E-02 0.907E-03 0.639E-03 0.131E+02 -.532E+02 -.235E+02 -.152E+02 0.595E+02 0.285E+02 0.216E+01 -.634E+01 -.498E+01 0.161E-03 -.704E-05 0.148E-03 0.186E+01 0.127E+02 0.173E+03 -.846E-01 -.156E+02 -.178E+03 -.178E+01 0.290E+01 0.444E+01 0.201E-03 -.297E-04 0.435E-03 0.131E+02 -.532E+02 -.235E+02 -.152E+02 0.595E+02 0.285E+02 0.216E+01 -.634E+01 -.498E+01 0.161E-03 -.704E-05 0.148E-03 0.186E+01 0.127E+02 0.173E+03 -.846E-01 -.156E+02 -.178E+03 -.178E+01 0.290E+01 0.444E+01 0.201E-03 -.297E-04 0.435E-03 -.476E+02 0.295E+02 -.790E+01 0.536E+02 -.338E+02 0.115E+02 -.597E+01 0.434E+01 -.362E+01 -.568E-04 0.104E-03 0.106E-03 0.413E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.142E+03 0.537E+01 -.509E+01 0.243E+01 -.130E-04 0.115E-03 0.194E-04 -.476E+02 0.295E+02 -.790E+01 0.536E+02 -.338E+02 0.115E+02 -.597E+01 0.434E+01 -.362E+01 -.568E-04 0.104E-03 0.106E-03 0.413E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.142E+03 0.537E+01 -.509E+01 0.243E+01 -.130E-04 0.115E-03 0.194E-04 0.567E+02 0.488E+02 0.621E+02 -.627E+02 -.536E+02 -.655E+02 0.595E+01 0.480E+01 0.335E+01 0.177E-03 -.358E-03 0.357E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.617E+01 -.378E+01 -.474E+00 -.228E-03 -.531E-04 0.960E-04 0.567E+02 0.488E+02 0.621E+02 -.627E+02 -.536E+02 -.655E+02 0.595E+01 0.480E+01 0.335E+01 0.177E-03 -.358E-03 0.357E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.617E+01 -.378E+01 -.474E+00 -.228E-03 -.531E-04 0.960E-04 0.257E+02 -.606E+02 0.211E+02 -.286E+02 0.681E+02 -.215E+02 0.281E+01 -.753E+01 0.428E+00 -.157E-03 0.281E-03 0.298E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.760E+00 0.564E+01 0.467E+01 0.614E-04 0.207E-03 0.138E-03 0.257E+02 -.606E+02 0.211E+02 -.286E+02 0.681E+02 -.215E+02 0.281E+01 -.753E+01 0.428E+00 -.157E-03 0.281E-03 0.298E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.760E+00 0.564E+01 0.467E+01 0.614E-04 0.207E-03 0.138E-03 -.694E+02 -.163E+02 0.709E+02 0.768E+02 0.173E+02 -.736E+02 -.742E+01 -.963E+00 0.276E+01 -.214E-03 0.933E-04 0.372E-03 -.478E+00 -.284E+01 0.159E+03 -.268E+01 0.338E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 -.183E-03 0.146E-04 0.694E-04 -.694E+02 -.163E+02 0.709E+02 0.768E+02 0.173E+02 -.736E+02 -.742E+01 -.963E+00 0.276E+01 -.214E-03 0.933E-04 0.372E-03 -.478E+00 -.284E+01 0.159E+03 -.268E+01 0.338E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 -.183E-03 0.146E-04 0.694E-04 0.292E+02 0.275E+02 0.816E+02 -.313E+02 -.315E+02 -.853E+02 0.213E+01 0.393E+01 0.377E+01 0.452E-04 0.138E-03 0.110E-03 -.605E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.391E+01 0.162E+01 0.183E-03 -.577E-05 0.430E-03 0.292E+02 0.275E+02 0.816E+02 -.313E+02 -.315E+02 -.853E+02 0.213E+01 0.393E+01 0.377E+01 0.452E-04 0.138E-03 0.110E-03 -.605E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.391E+01 0.162E+01 0.183E-03 -.577E-05 0.430E-03 0.272E+01 -.208E+02 -.416E+02 -.387E+01 0.250E+02 0.359E+02 0.116E+01 -.424E+01 0.566E+01 -.182E-03 0.272E-03 -.961E-04 0.165E+02 0.613E+02 -.145E+03 -.168E+02 -.684E+02 0.143E+03 0.310E+00 0.708E+01 0.273E+01 -.114E-03 -.243E-03 -.482E-03 0.272E+01 -.208E+02 -.416E+02 -.387E+01 0.250E+02 0.359E+02 0.116E+01 -.424E+01 0.566E+01 -.182E-03 0.272E-03 -.961E-04 0.165E+02 0.613E+02 -.145E+03 -.168E+02 -.684E+02 0.143E+03 0.310E+00 0.708E+01 0.273E+01 -.114E-03 -.243E-03 -.482E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.180E+02 0.104E+03 -.618E+01 0.401E+01 0.140E+01 0.255E-03 -.201E-03 -.784E-04 -.511E+02 -.211E+02 -.151E+03 0.574E+02 0.237E+02 0.148E+03 -.636E+01 -.256E+01 0.304E+01 0.338E-03 -.148E-03 -.631E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.180E+02 0.104E+03 -.618E+01 0.401E+01 0.140E+01 0.255E-03 -.201E-03 -.784E-04 -.511E+02 -.211E+02 -.151E+03 0.574E+02 0.237E+02 0.148E+03 -.636E+01 -.256E+01 0.304E+01 0.338E-03 -.148E-03 -.631E-03 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.104E+03 0.604E+01 0.403E+01 0.145E+01 0.372E-03 0.247E-03 -.862E-04 0.511E+02 -.173E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.208E-03 0.212E-04 -.166E-03 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.104E+03 0.604E+01 0.403E+01 0.145E+01 0.372E-03 0.247E-03 -.862E-04 0.511E+02 -.173E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.208E-03 0.212E-04 -.166E-03 -.303E+01 -.141E+02 -.457E+02 0.412E+01 0.179E+02 0.404E+02 -.112E+01 -.379E+01 0.530E+01 -.347E-03 -.420E-03 0.268E-03 -.136E+02 0.663E+02 -.155E+03 0.137E+02 -.738E+02 0.153E+03 -.126E+00 0.751E+01 0.202E+01 -.239E-03 0.286E-03 -.419E-03 -.303E+01 -.141E+02 -.457E+02 0.412E+01 0.179E+02 0.404E+02 -.112E+01 -.379E+01 0.530E+01 -.347E-03 -.420E-03 0.268E-03 -.136E+02 0.663E+02 -.155E+03 0.137E+02 -.738E+02 0.153E+03 -.126E+00 0.751E+01 0.202E+01 -.239E-03 0.286E-03 -.419E-03 0.500E+02 -.646E+02 -.201E+03 -.551E+02 0.711E+02 0.202E+03 0.517E+01 -.655E+01 -.109E+01 -.979E-04 -.263E-03 -.870E-03 0.389E+02 0.112E+02 -.322E+01 -.455E+02 -.128E+02 -.882E+00 0.666E+01 0.159E+01 0.407E+01 -.404E-04 0.138E-03 0.289E-03 0.500E+02 -.646E+02 -.201E+03 -.551E+02 0.711E+02 0.202E+03 0.517E+01 -.655E+01 -.109E+01 -.979E-04 -.263E-03 -.870E-03 0.389E+02 0.112E+02 -.322E+01 -.455E+02 -.128E+02 -.882E+00 0.666E+01 0.159E+01 0.407E+01 -.404E-04 0.138E-03 0.289E-03 0.737E+01 0.501E+02 -.249E+03 -.813E+01 -.555E+02 0.255E+03 0.749E+00 0.540E+01 -.646E+01 -.425E-03 0.782E-04 -.665E-03 -.334E+02 0.213E+02 -.551E+01 0.397E+02 -.240E+02 0.157E+01 -.632E+01 0.262E+01 0.392E+01 -.341E-04 -.710E-04 0.428E-04 0.737E+01 0.501E+02 -.249E+03 -.813E+01 -.555E+02 0.255E+03 0.749E+00 0.540E+01 -.646E+01 -.425E-03 0.782E-04 -.665E-03 -.334E+02 0.213E+02 -.551E+01 0.397E+02 -.240E+02 0.157E+01 -.632E+01 0.262E+01 0.392E+01 -.341E-04 -.710E-04 0.428E-04 ----------------------------------------------------------------------------------------------- 0.632E+01 0.262E+02 0.153E+03 0.185E-12 -.136E-11 0.213E-11 -.632E+01 -.262E+02 -.153E+03 -.156E-02 -.339E-02 0.858E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15077 -0.15839 15.14444 0.001082 0.005651 0.006492 3.45447 4.79190 15.14444 0.001082 0.005651 0.006492 6.89337 9.13888 21.21869 0.002288 0.006250 -0.004271 3.28813 4.18859 21.21869 0.002288 0.006250 -0.004271 3.21374 8.19801 19.00923 0.027544 -0.016563 0.014507 3.90699 1.49809 12.65493 -0.008069 -0.012822 0.023478 6.81898 3.24771 19.00923 0.027544 -0.016563 0.014507 0.30176 6.44839 12.65493 -0.008069 -0.012822 0.023478 0.84621 2.44669 18.79862 -0.004181 -0.009384 -0.004124 6.41166 7.37272 12.31251 -0.005283 0.026072 -0.012282 4.45144 7.39698 18.79862 -0.004181 -0.009384 -0.004124 2.80642 2.42243 12.31251 -0.005283 0.026072 -0.012282 3.27945 8.72318 20.49016 -0.028663 -0.009522 -0.000862 4.00940 0.33144 11.81368 0.012824 -0.026844 -0.023765 6.88468 3.77288 20.49016 -0.028663 -0.009522 -0.000862 0.40416 5.28173 11.81368 0.012824 -0.026844 -0.023765 3.12335 9.36626 18.16238 -0.020094 -0.003823 -0.021153 3.64744 0.99301 14.12566 0.011451 -0.000973 0.023164 6.72859 4.41597 18.16238 -0.020094 -0.003823 -0.021153 0.04221 5.94331 14.12566 0.011451 -0.000973 0.023164 2.03864 7.29984 18.91262 0.025253 0.022494 -0.000643 5.20308 2.27495 12.73549 0.005746 0.001100 -0.000154 5.64387 2.34955 18.91262 0.025253 0.022494 -0.000643 1.59784 7.22525 12.73549 0.005746 0.001100 -0.000154 1.17563 0.62875 16.57585 0.002644 -0.014236 -0.002680 5.49279 8.75501 14.21151 -0.008447 0.032368 0.048675 4.78087 5.57904 16.57585 0.002644 -0.014236 -0.002680 1.88755 3.80472 14.21151 -0.008447 0.032368 0.048675 1.90512 5.08577 16.65613 0.035773 0.005395 0.004679 4.94580 4.63084 13.85968 0.007959 0.009147 0.002657 5.51036 0.13547 16.65613 0.035773 0.005395 0.004679 1.34056 9.58113 13.85968 0.007959 0.009147 0.002657 0.58090 7.73746 15.88579 0.018192 0.008613 0.017003 6.74446 1.87391 14.69463 0.008047 0.004293 0.002413 4.18614 2.78717 15.88579 0.018192 0.008613 0.017003 3.13922 6.82421 14.69463 0.008047 0.004293 0.002413 1.22867 0.57852 20.66374 -0.016052 0.019369 -0.030172 1.18943 7.86259 21.98803 -0.017074 0.005793 0.005201 4.83390 5.52882 20.66374 -0.016052 0.019369 -0.030172 4.79467 2.91229 21.98803 -0.017074 0.005793 0.005201 1.71458 5.50773 20.72167 0.018461 0.024904 -0.011203 1.79066 2.92172 21.97064 0.019028 0.003245 0.027617 5.31982 0.55743 20.72167 0.018461 0.024904 -0.011203 5.39589 7.87201 21.97064 0.019028 0.003245 0.027617 3.32402 5.15867 23.13289 0.001360 -0.003655 -0.003085 3.26712 3.39790 19.38001 0.009841 -0.008280 -0.004557 6.92925 0.20837 23.13289 0.001360 -0.003655 -0.003085 6.87236 8.34819 19.38001 0.009841 -0.008280 -0.004557 0.93565 1.35856 17.17354 0.006037 0.004537 0.003759 5.83247 8.21466 13.38367 0.000491 -0.007942 -0.037243 4.54089 6.30886 17.17354 0.006037 0.004537 0.003759 2.22724 3.26437 13.38367 0.000491 -0.007942 -0.037243 1.88031 0.12400 17.02807 0.004375 0.005206 -0.016610 4.81595 9.40522 13.89343 0.012746 -0.015993 -0.013253 5.48555 5.07429 17.02807 0.004375 0.005206 -0.016610 1.21072 4.45493 13.89343 0.012746 -0.015993 -0.013253 1.19724 4.54112 16.26283 -0.033614 -0.009044 -0.021493 5.80473 5.14083 13.91867 -0.001579 0.017089 0.015684 4.80248 9.49142 16.26283 -0.033614 -0.009044 -0.021493 2.19950 0.19054 13.91867 -0.001579 0.017089 0.015684 1.54580 6.00064 16.59280 -0.014723 0.007966 -0.000539 5.06330 3.85835 13.23539 -0.016874 -0.024181 -0.007110 5.15103 1.05034 16.59280 -0.014723 0.007966 -0.000539 1.45806 8.80864 13.23539 -0.016874 -0.024181 -0.007110 1.49788 7.85218 15.54110 0.003373 -0.002528 0.007087 6.14826 1.98615 13.84250 0.006892 0.002315 0.001886 5.10312 2.90189 15.54110 0.003373 -0.002528 0.007087 2.54302 6.93644 13.84250 0.006892 0.002315 0.001886 0.23190 7.03868 15.19533 -0.005991 -0.015470 -0.016310 0.36830 2.35192 14.48725 0.001548 -0.009751 -0.000326 3.83713 2.08839 15.19533 -0.005991 -0.015470 -0.016310 3.97354 7.30221 14.48725 0.001548 -0.009751 -0.000326 1.07343 1.17071 19.86348 0.000054 -0.002872 0.027693 1.15768 6.93907 21.61853 -0.011177 -0.013647 -0.002883 4.67867 6.12101 19.86348 0.000054 -0.002872 0.027693 4.76292 1.98878 21.61853 -0.011177 -0.013647 -0.002883 2.04694 0.04569 20.46487 -0.000588 0.004385 0.017796 2.03302 8.19243 21.57019 0.020218 -0.001246 -0.022008 5.65217 4.99598 20.46487 -0.000588 0.004385 0.017796 5.63826 3.24213 21.57019 0.020218 -0.001246 -0.022008 0.90299 4.96381 20.51540 -0.005077 -0.009421 0.001168 0.94554 3.21731 21.53684 -0.028815 0.005195 -0.007144 4.50823 0.01352 20.51540 -0.005077 -0.009421 0.001168 4.55078 8.16761 21.53684 -0.028815 0.005195 -0.007144 1.87943 6.09687 19.90500 -0.009337 -0.015209 0.021983 1.80241 1.96881 21.69981 0.003278 -0.008300 -0.006920 5.48466 1.14657 19.90500 -0.009337 -0.015209 0.021983 5.40764 6.91910 21.69981 0.003278 -0.008300 -0.006920 2.71325 5.90281 23.27912 -0.007678 0.002952 -0.005859 2.44785 3.19282 18.87186 0.000192 0.005142 0.007551 6.31848 0.95251 23.27912 -0.007678 0.002952 -0.005859 6.05309 8.14312 18.87186 0.000192 0.005142 0.007551 -0.38989 -0.39758 23.88606 -0.016595 0.010117 -0.012495 0.44937 8.01443 18.88580 -0.006782 0.002108 0.008653 3.21535 4.55272 23.88606 -0.016595 0.010117 -0.012495 4.05461 3.06414 18.88580 -0.006782 0.002108 0.008653 ----------------------------------------------------------------------------------- total drift: 0.000605 -0.000508 -0.000809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8124965680 eV energy without entropy= -504.8124965680 energy(sigma->0) = -504.81249657 d Force = 0.1195175E-02[ 0.454E-03, 0.194E-02] d Energy = 0.1343731E-02-0.149E-03 d Force =-0.2631838E+02[-0.263E+02,-0.263E+02] d Ewald =-0.2631839E+02 0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001344 1 .order -0.001195 -0.001937 -0.000454 (g-gl).g = 0.539E-02 g.g = 0.546E-02 gl.gl = 0.574E-02 g(Force) = 0.546E-02 g(Stress)= 0.000E+00 ortho =-0.591E-03 gamma = 0.93834 trial = 0.39495 opt step = 0.46567 (harmonic = 0.51579) maximal distance =0.00617377 next E = -504.812538 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2728639E-03 (-0.6420161E-02) number of electron 319.9999999 magnetization augmentation part 24.2895098 magnetization free energy = -0.499473419364E+03 energy without entropy= -0.499473419364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1351623E-03 (-0.1476996E-03) number of electron 319.9999999 magnetization augmentation part 24.2892102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9163 0.9163 free energy = -0.499473554526E+03 energy without entropy= -0.499473554526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 403( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4151538E-05 (-0.3454687E-05) number of electron 319.9999999 magnetization augmentation part 24.2892102 magnetization free energy = -0.499473550375E+03 energy without entropy= -0.499473550375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6489 2 -41.6489 3 -44.6497 4 -44.6497 5-100.1058 6 -96.0600 7-100.1058 8 -96.0600 9 -79.8629 10 -75.7191 11 -79.8629 12 -75.7191 13 -80.2022 14 -75.3357 15 -80.2022 16 -75.3357 17 -79.4456 18 -76.1852 19 -79.4456 20 -76.1852 21 -79.7969 22 -75.9780 23 -79.7969 24 -75.9780 25 -78.5481 26 -77.1295 27 -78.5481 28 -77.1295 29 -78.5211 30 -76.6542 31 -78.5211 32 -76.6542 33 -77.5737 34 -77.3201 35 -77.5737 36 -77.3201 37 -80.7823 38 -80.7528 39 -80.7823 40 -80.7528 41 -80.7353 42 -80.5916 43 -80.7353 44 -80.5916 45 -81.6439 46 -79.9084 47 -81.6439 48 -79.9084 49 -42.5033 50 -39.4041 51 -42.5033 52 -39.4041 53 -42.3057 54 -40.5835 55 -42.3057 56 -40.5835 57 -42.3588 58 -39.8719 59 -42.3588 60 -39.8719 61 -42.0632 62 -39.8000 63 -42.0632 64 -39.8000 65 -41.4000 66 -39.6751 67 -41.4000 68 -39.6751 69 -40.0477 70 -41.0542 71 -40.0477 72 -41.0542 73 -43.7650 74 -44.1879 75 -43.7650 76 -44.1879 77 -44.1443 78 -44.1667 79 -44.1443 80 -44.1667 81 -44.0873 82 -44.0874 83 -44.0873 84 -44.0874 85 -43.4938 86 -44.0833 87 -43.4938 88 -44.0833 89 -45.4712 90 -43.3074 91 -45.4712 92 -43.3074 93 -45.4707 94 -43.2454 95 -45.4707 96 -43.2454 E-fermi : -1.7176 XC(G=0): -4.2352 alpha+bet : -3.1374 Fermi energy: -1.7176132379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5562 2.00000 2 -28.5381 2.00000 3 -26.3425 2.00000 4 -26.3321 2.00000 5 -25.7453 2.00000 6 -25.6494 2.00000 7 -25.5476 2.00000 8 -25.4672 2.00000 9 -25.4469 2.00000 10 -25.2121 2.00000 11 -25.0949 2.00000 12 -25.0466 2.00000 13 -24.6418 2.00000 14 -24.6327 2.00000 15 -24.4837 2.00000 16 -24.4617 2.00000 17 -24.4123 2.00000 18 -24.3916 2.00000 19 -24.3557 2.00000 20 -24.3407 2.00000 21 -24.1640 2.00000 22 -24.0654 2.00000 23 -23.3399 2.00000 24 -23.3127 2.00000 25 -23.2279 2.00000 26 -23.2230 2.00000 27 -22.2093 2.00000 28 -22.2089 2.00000 29 -21.8460 2.00000 30 -21.8401 2.00000 31 -21.6664 2.00000 32 -21.5858 2.00000 33 -21.3277 2.00000 34 -21.2183 2.00000 35 -20.4143 2.00000 36 -20.3518 2.00000 37 -20.3270 2.00000 38 -20.2947 2.00000 39 -20.1339 2.00000 40 -20.0626 2.00000 41 -14.8529 2.00000 42 -14.4687 2.00000 43 -14.1957 2.00000 44 -14.1715 2.00000 45 -13.8755 2.00000 46 -13.7560 2.00000 47 -13.4912 2.00000 48 -13.1713 2.00000 49 -12.9785 2.00000 50 -12.8460 2.00000 51 -12.8460 2.00000 52 -12.8397 2.00000 53 -12.6304 2.00000 54 -12.5999 2.00000 55 -12.0620 2.00000 56 -11.8698 2.00000 57 -11.8163 2.00000 58 -11.6646 2.00000 59 -11.6173 2.00000 60 -11.3356 2.00000 61 -11.3120 2.00000 62 -11.2421 2.00000 63 -11.0848 2.00000 64 -10.9571 2.00000 65 -10.8385 2.00000 66 -10.7444 2.00000 67 -10.7223 2.00000 68 -10.7105 2.00000 69 -10.5980 2.00000 70 -10.5068 2.00000 71 -10.4048 2.00000 72 -10.2798 2.00000 73 -10.2058 2.00000 74 -10.0733 2.00000 75 -10.0497 2.00000 76 -10.0457 2.00000 77 -10.0025 2.00000 78 -9.7793 2.00000 79 -9.7618 2.00000 80 -9.7585 2.00000 81 -9.7429 2.00000 82 -9.6396 2.00000 83 -9.6136 2.00000 84 -9.4918 2.00000 85 -9.1817 2.00000 86 -8.8934 2.00000 87 -8.7552 2.00000 88 -8.6852 2.00000 89 -8.5399 2.00000 90 -8.4894 2.00000 91 -8.4813 2.00000 92 -8.3747 2.00000 93 -8.3738 2.00000 94 -8.3216 2.00000 95 -8.2366 2.00000 96 -8.2146 2.00000 97 -8.1178 2.00000 98 -8.1136 2.00000 99 -8.0028 2.00000 100 -7.9863 2.00000 101 -7.9305 2.00000 102 -7.9304 2.00000 103 -7.9173 2.00000 104 -7.8644 2.00000 105 -7.8519 2.00000 106 -7.8391 2.00000 107 -7.7765 2.00000 108 -7.7610 2.00000 109 -7.7408 2.00000 110 -7.5496 2.00000 111 -7.5490 2.00000 112 -7.5126 2.00000 113 -7.4871 2.00000 114 -7.3313 2.00000 115 -7.1776 2.00000 116 -6.9765 2.00000 117 -6.8154 2.00000 118 -6.8066 2.00000 119 -6.7981 2.00000 120 -6.7643 2.00000 121 -6.7192 2.00000 122 -6.6843 2.00000 123 -6.5318 2.00000 124 -6.5199 2.00000 125 -6.3569 2.00000 126 -6.3427 2.00000 127 -6.2600 2.00000 128 -6.2575 2.00000 129 -6.2072 2.00000 130 -6.0834 2.00000 131 -6.0642 2.00000 132 -6.0070 2.00000 133 -5.4102 2.00000 134 -5.3679 2.00000 135 -5.3621 2.00000 136 -5.2503 2.00000 137 -5.0970 2.00000 138 -5.0322 2.00000 139 -4.8944 2.00000 140 -4.7810 2.00000 141 -4.5432 2.00000 142 -4.5193 2.00000 143 -4.4648 2.00000 144 -4.3076 2.00000 145 -4.2925 2.00000 146 -4.1963 2.00000 147 -3.9573 2.00000 148 -3.9359 2.00000 149 -3.8336 2.00000 150 -3.8308 2.00000 151 -3.7318 2.00000 152 -3.7089 2.00000 153 -3.5651 2.00000 154 -3.4468 2.00000 155 -2.4907 2.00000 156 -2.4353 2.00000 157 -2.2762 2.00000 158 -2.1719 2.00000 159 -1.9769 2.00000 160 -1.9529 2.00000 161 -1.4778 0.00000 162 -0.2437 0.00000 163 0.0133 0.00000 164 0.4086 0.00000 165 1.0199 0.00000 166 1.2508 0.00000 167 1.5930 0.00000 168 1.8374 0.00000 169 1.9550 0.00000 170 1.9847 0.00000 171 2.0117 0.00000 172 2.2958 0.00000 173 2.4583 0.00000 174 2.4718 0.00000 175 2.6623 0.00000 176 2.7567 0.00000 177 2.8828 0.00000 178 2.9143 0.00000 179 2.9605 0.00000 180 2.9982 0.00000 181 3.0244 0.00000 182 3.1715 0.00000 183 3.2354 0.00000 184 3.3082 0.00000 185 3.4433 0.00000 186 3.4596 0.00000 187 3.4986 0.00000 188 3.7123 0.00000 189 3.7360 0.00000 190 3.7836 0.00000 191 3.8292 0.00000 192 3.9397 0.00000 193 4.0996 0.00000 194 4.1197 0.00000 195 4.1450 0.00000 196 4.1990 0.00000 197 4.2426 0.00000 198 4.4516 0.00000 199 4.4822 0.00000 200 4.5515 0.00000 201 4.7325 0.00000 202 5.0123 0.00000 203 5.0282 0.00000 204 5.0579 0.00000 205 5.1447 0.00000 206 5.2192 0.00000 207 5.2194 0.00000 208 5.2944 0.00000 209 5.3232 0.00000 210 5.3587 0.00000 211 5.4444 0.00000 212 5.4987 0.00000 213 5.5162 0.00000 214 5.5628 0.00000 215 5.6321 0.00000 216 5.6611 0.00000 217 5.7375 0.00000 218 5.7945 0.00000 219 5.7958 0.00000 220 5.8340 0.00000 221 5.8629 0.00000 222 5.9453 0.00000 223 5.9702 0.00000 224 6.0538 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5496 2.00000 2 -28.5405 2.00000 3 -26.3394 2.00000 4 -26.3342 2.00000 5 -25.7267 2.00000 6 -25.6809 2.00000 7 -25.5245 2.00000 8 -25.4859 2.00000 9 -25.3990 2.00000 10 -25.2826 2.00000 11 -25.0874 2.00000 12 -25.0642 2.00000 13 -24.6919 2.00000 14 -24.6798 2.00000 15 -24.4774 2.00000 16 -24.4682 2.00000 17 -24.4664 2.00000 18 -24.4525 2.00000 19 -24.2359 2.00000 20 -24.2057 2.00000 21 -24.1431 2.00000 22 -24.0688 2.00000 23 -23.3356 2.00000 24 -23.3221 2.00000 25 -23.2251 2.00000 26 -23.2230 2.00000 27 -22.2061 2.00000 28 -22.2056 2.00000 29 -21.8789 2.00000 30 -21.8784 2.00000 31 -21.6181 2.00000 32 -21.5781 2.00000 33 -21.2916 2.00000 34 -21.2397 2.00000 35 -20.3956 2.00000 36 -20.3592 2.00000 37 -20.3305 2.00000 38 -20.3194 2.00000 39 -20.1111 2.00000 40 -20.0755 2.00000 41 -14.8262 2.00000 42 -14.6537 2.00000 43 -14.1900 2.00000 44 -14.1772 2.00000 45 -13.8818 2.00000 46 -13.8074 2.00000 47 -13.3530 2.00000 48 -13.2801 2.00000 49 -13.1036 2.00000 50 -13.0600 2.00000 51 -12.8094 2.00000 52 -12.7829 2.00000 53 -12.5912 2.00000 54 -12.5307 2.00000 55 -11.9856 2.00000 56 -11.9481 2.00000 57 -11.6199 2.00000 58 -11.5400 2.00000 59 -11.5235 2.00000 60 -11.2938 2.00000 61 -11.2716 2.00000 62 -11.2716 2.00000 63 -11.0271 2.00000 64 -10.9525 2.00000 65 -10.8423 2.00000 66 -10.7983 2.00000 67 -10.7757 2.00000 68 -10.6584 2.00000 69 -10.5698 2.00000 70 -10.4982 2.00000 71 -10.3083 2.00000 72 -10.2481 2.00000 73 -10.1331 2.00000 74 -10.1072 2.00000 75 -10.0676 2.00000 76 -10.0211 2.00000 77 -9.9937 2.00000 78 -9.9909 2.00000 79 -9.7603 2.00000 80 -9.7560 2.00000 81 -9.7138 2.00000 82 -9.6071 2.00000 83 -9.5575 2.00000 84 -9.4581 2.00000 85 -9.1417 2.00000 86 -8.9048 2.00000 87 -8.8286 2.00000 88 -8.7172 2.00000 89 -8.5916 2.00000 90 -8.5543 2.00000 91 -8.3927 2.00000 92 -8.3686 2.00000 93 -8.3338 2.00000 94 -8.3045 2.00000 95 -8.2357 2.00000 96 -8.1757 2.00000 97 -8.1312 2.00000 98 -8.1235 2.00000 99 -8.0775 2.00000 100 -8.0490 2.00000 101 -8.0334 2.00000 102 -7.9916 2.00000 103 -7.9612 2.00000 104 -7.8551 2.00000 105 -7.8361 2.00000 106 -7.7816 2.00000 107 -7.7754 2.00000 108 -7.7217 2.00000 109 -7.6739 2.00000 110 -7.5656 2.00000 111 -7.5305 2.00000 112 -7.5291 2.00000 113 -7.4873 2.00000 114 -7.4848 2.00000 115 -7.1080 2.00000 116 -7.0592 2.00000 117 -6.8422 2.00000 118 -6.8384 2.00000 119 -6.7602 2.00000 120 -6.7295 2.00000 121 -6.7219 2.00000 122 -6.6873 2.00000 123 -6.4468 2.00000 124 -6.4415 2.00000 125 -6.3671 2.00000 126 -6.3532 2.00000 127 -6.3042 2.00000 128 -6.2316 2.00000 129 -6.2055 2.00000 130 -6.1833 2.00000 131 -6.1165 2.00000 132 -6.0945 2.00000 133 -5.4409 2.00000 134 -5.4122 2.00000 135 -5.3342 2.00000 136 -5.2595 2.00000 137 -5.0658 2.00000 138 -5.0290 2.00000 139 -4.8687 2.00000 140 -4.8215 2.00000 141 -4.5383 2.00000 142 -4.5335 2.00000 143 -4.4002 2.00000 144 -4.3372 2.00000 145 -4.3017 2.00000 146 -4.2684 2.00000 147 -3.9722 2.00000 148 -3.9653 2.00000 149 -3.8162 2.00000 150 -3.7990 2.00000 151 -3.7337 2.00000 152 -3.7307 2.00000 153 -3.5251 2.00000 154 -3.4659 2.00000 155 -2.4638 2.00000 156 -2.4376 2.00000 157 -2.2470 2.00000 158 -2.1954 2.00000 159 -1.9777 2.00000 160 -1.9662 2.00000 161 -1.1262 0.00000 162 -0.4134 0.00000 163 0.3561 0.00000 164 0.5391 0.00000 165 0.7264 0.00000 166 1.2299 0.00000 167 1.4582 0.00000 168 1.6865 0.00000 169 1.8490 0.00000 170 1.8794 0.00000 171 2.1761 0.00000 172 2.3514 0.00000 173 2.4679 0.00000 174 2.4840 0.00000 175 2.5727 0.00000 176 2.7086 0.00000 177 2.8264 0.00000 178 2.8811 0.00000 179 3.0536 0.00000 180 3.0828 0.00000 181 3.1092 0.00000 182 3.1668 0.00000 183 3.3011 0.00000 184 3.3744 0.00000 185 3.3933 0.00000 186 3.4656 0.00000 187 3.5253 0.00000 188 3.5964 0.00000 189 3.7813 0.00000 190 3.8364 0.00000 191 3.9249 0.00000 192 4.0065 0.00000 193 4.2137 0.00000 194 4.2578 0.00000 195 4.3231 0.00000 196 4.3611 0.00000 197 4.3827 0.00000 198 4.5143 0.00000 199 4.5988 0.00000 200 4.6288 0.00000 201 4.7723 0.00000 202 4.8046 0.00000 203 4.8701 0.00000 204 5.0037 0.00000 205 5.0384 0.00000 206 5.0918 0.00000 207 5.1278 0.00000 208 5.2313 0.00000 209 5.2686 0.00000 210 5.3768 0.00000 211 5.4160 0.00000 212 5.4304 0.00000 213 5.5525 0.00000 214 5.5739 0.00000 215 5.6485 0.00000 216 5.6650 0.00000 217 5.7359 0.00000 218 5.7671 0.00000 219 5.8073 0.00000 220 5.8162 0.00000 221 5.8936 0.00000 222 5.9274 0.00000 223 6.0204 0.00000 224 6.0380 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5472 2.00000 2 -28.5472 2.00000 3 -26.3372 2.00000 4 -26.3372 2.00000 5 -25.6927 2.00000 6 -25.6927 2.00000 7 -25.5645 2.00000 8 -25.5645 2.00000 9 -25.2471 2.00000 10 -25.2471 2.00000 11 -25.1063 2.00000 12 -25.1063 2.00000 13 -24.6354 2.00000 14 -24.6354 2.00000 15 -24.4728 2.00000 16 -24.4728 2.00000 17 -24.4013 2.00000 18 -24.4013 2.00000 19 -24.3487 2.00000 20 -24.3487 2.00000 21 -24.1108 2.00000 22 -24.1108 2.00000 23 -23.3269 2.00000 24 -23.3269 2.00000 25 -23.2254 2.00000 26 -23.2254 2.00000 27 -22.2092 2.00000 28 -22.2092 2.00000 29 -21.8443 2.00000 30 -21.8443 2.00000 31 -21.6244 2.00000 32 -21.6244 2.00000 33 -21.2769 2.00000 34 -21.2769 2.00000 35 -20.3795 2.00000 36 -20.3795 2.00000 37 -20.3096 2.00000 38 -20.3096 2.00000 39 -20.0994 2.00000 40 -20.0994 2.00000 41 -14.7109 2.00000 42 -14.7109 2.00000 43 -14.1830 2.00000 44 -14.1830 2.00000 45 -13.6448 2.00000 46 -13.6448 2.00000 47 -13.4677 2.00000 48 -13.4677 2.00000 49 -12.9303 2.00000 50 -12.9303 2.00000 51 -12.8194 2.00000 52 -12.8194 2.00000 53 -12.6598 2.00000 54 -12.6598 2.00000 55 -11.9253 2.00000 56 -11.9253 2.00000 57 -11.6791 2.00000 58 -11.6791 2.00000 59 -11.5059 2.00000 60 -11.5059 2.00000 61 -11.3000 2.00000 62 -11.3000 2.00000 63 -10.9877 2.00000 64 -10.9877 2.00000 65 -10.8190 2.00000 66 -10.8190 2.00000 67 -10.7629 2.00000 68 -10.7629 2.00000 69 -10.5708 2.00000 70 -10.5708 2.00000 71 -10.3261 2.00000 72 -10.3261 2.00000 73 -10.1182 2.00000 74 -10.1182 2.00000 75 -10.0427 2.00000 76 -10.0427 2.00000 77 -9.8564 2.00000 78 -9.8564 2.00000 79 -9.7515 2.00000 80 -9.7515 2.00000 81 -9.7023 2.00000 82 -9.7023 2.00000 83 -9.5821 2.00000 84 -9.5821 2.00000 85 -9.0042 2.00000 86 -9.0042 2.00000 87 -8.7134 2.00000 88 -8.7134 2.00000 89 -8.5208 2.00000 90 -8.5208 2.00000 91 -8.4640 2.00000 92 -8.4640 2.00000 93 -8.3311 2.00000 94 -8.3311 2.00000 95 -8.1878 2.00000 96 -8.1878 2.00000 97 -8.1339 2.00000 98 -8.1339 2.00000 99 -8.0395 2.00000 100 -8.0395 2.00000 101 -7.9822 2.00000 102 -7.9822 2.00000 103 -7.8719 2.00000 104 -7.8719 2.00000 105 -7.7828 2.00000 106 -7.7828 2.00000 107 -7.7470 2.00000 108 -7.7470 2.00000 109 -7.5961 2.00000 110 -7.5961 2.00000 111 -7.5131 2.00000 112 -7.5131 2.00000 113 -7.4844 2.00000 114 -7.4844 2.00000 115 -7.1249 2.00000 116 -7.1249 2.00000 117 -6.8936 2.00000 118 -6.8936 2.00000 119 -6.7253 2.00000 120 -6.7253 2.00000 121 -6.7090 2.00000 122 -6.7090 2.00000 123 -6.4685 2.00000 124 -6.4685 2.00000 125 -6.3345 2.00000 126 -6.3345 2.00000 127 -6.2369 2.00000 128 -6.2369 2.00000 129 -6.1825 2.00000 130 -6.1825 2.00000 131 -6.0409 2.00000 132 -6.0409 2.00000 133 -5.3686 2.00000 134 -5.3686 2.00000 135 -5.3023 2.00000 136 -5.3023 2.00000 137 -5.0735 2.00000 138 -5.0735 2.00000 139 -4.8307 2.00000 140 -4.8307 2.00000 141 -4.5195 2.00000 142 -4.5195 2.00000 143 -4.3601 2.00000 144 -4.3601 2.00000 145 -4.2948 2.00000 146 -4.2948 2.00000 147 -3.9605 2.00000 148 -3.9605 2.00000 149 -3.8017 2.00000 150 -3.8017 2.00000 151 -3.7510 2.00000 152 -3.7510 2.00000 153 -3.4992 2.00000 154 -3.4992 2.00000 155 -2.4554 2.00000 156 -2.4554 2.00000 157 -2.2237 2.00000 158 -2.2237 2.00000 159 -1.9699 2.00000 160 -1.9699 2.00000 161 -1.0456 0.00000 162 -1.0456 0.00000 163 0.4144 0.00000 164 0.4144 0.00000 165 1.2420 0.00000 166 1.2420 0.00000 167 1.5872 0.00000 168 1.5872 0.00000 169 1.9605 0.00000 170 1.9605 0.00000 171 2.1924 0.00000 172 2.1924 0.00000 173 2.5043 0.00000 174 2.5043 0.00000 175 2.6437 0.00000 176 2.6437 0.00000 177 2.8911 0.00000 178 2.8911 0.00000 179 2.9779 0.00000 180 2.9779 0.00000 181 3.1019 0.00000 182 3.1019 0.00000 183 3.2110 0.00000 184 3.2110 0.00000 185 3.4666 0.00000 186 3.4666 0.00000 187 3.5818 0.00000 188 3.5818 0.00000 189 3.6683 0.00000 190 3.6683 0.00000 191 3.9051 0.00000 192 3.9051 0.00000 193 4.2667 0.00000 194 4.2667 0.00000 195 4.3603 0.00000 196 4.3603 0.00000 197 4.4819 0.00000 198 4.4819 0.00000 199 4.6119 0.00000 200 4.6119 0.00000 201 4.8088 0.00000 202 4.8088 0.00000 203 4.9242 0.00000 204 4.9242 0.00000 205 4.9895 0.00000 206 4.9895 0.00000 207 5.2081 0.00000 208 5.2081 0.00000 209 5.2599 0.00000 210 5.2599 0.00000 211 5.4520 0.00000 212 5.4520 0.00000 213 5.5051 0.00000 214 5.5051 0.00000 215 5.6080 0.00000 216 5.6080 0.00000 217 5.7345 0.00000 218 5.7345 0.00000 219 5.8646 0.00000 220 5.8646 0.00000 221 5.9191 0.00000 222 5.9191 0.00000 223 5.9958 0.00000 224 5.9958 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5451 2.00000 2 -28.5450 2.00000 3 -26.3379 2.00000 4 -26.3355 2.00000 5 -25.6869 2.00000 6 -25.6731 2.00000 7 -25.5907 2.00000 8 -25.5781 2.00000 9 -25.2419 2.00000 10 -25.2259 2.00000 11 -25.1278 2.00000 12 -25.1215 2.00000 13 -24.6990 2.00000 14 -24.6918 2.00000 15 -24.4727 2.00000 16 -24.4713 2.00000 17 -24.4644 2.00000 18 -24.4502 2.00000 19 -24.2250 2.00000 20 -24.2196 2.00000 21 -24.1031 2.00000 22 -24.0981 2.00000 23 -23.3350 2.00000 24 -23.3221 2.00000 25 -23.2249 2.00000 26 -23.2242 2.00000 27 -22.2074 2.00000 28 -22.2044 2.00000 29 -21.8871 2.00000 30 -21.8757 2.00000 31 -21.6081 2.00000 32 -21.5757 2.00000 33 -21.2952 2.00000 34 -21.2429 2.00000 35 -20.3969 2.00000 36 -20.3621 2.00000 37 -20.3250 2.00000 38 -20.3212 2.00000 39 -20.1160 2.00000 40 -20.0702 2.00000 41 -14.7759 2.00000 42 -14.7393 2.00000 43 -14.1903 2.00000 44 -14.1755 2.00000 45 -13.7603 2.00000 46 -13.7425 2.00000 47 -13.4337 2.00000 48 -13.3838 2.00000 49 -13.1071 2.00000 50 -13.0685 2.00000 51 -12.8301 2.00000 52 -12.7866 2.00000 53 -12.5651 2.00000 54 -12.5648 2.00000 55 -11.8754 2.00000 56 -11.7956 2.00000 57 -11.7035 2.00000 58 -11.6785 2.00000 59 -11.4778 2.00000 60 -11.3350 2.00000 61 -11.3230 2.00000 62 -11.1739 2.00000 63 -11.0192 2.00000 64 -10.9511 2.00000 65 -10.8449 2.00000 66 -10.8357 2.00000 67 -10.7876 2.00000 68 -10.6810 2.00000 69 -10.6087 2.00000 70 -10.4363 2.00000 71 -10.2776 2.00000 72 -10.2343 2.00000 73 -10.1116 2.00000 74 -10.1095 2.00000 75 -10.0617 2.00000 76 -10.0126 2.00000 77 -10.0019 2.00000 78 -9.9751 2.00000 79 -9.7311 2.00000 80 -9.7058 2.00000 81 -9.7054 2.00000 82 -9.6877 2.00000 83 -9.5415 2.00000 84 -9.5344 2.00000 85 -9.0919 2.00000 86 -9.0373 2.00000 87 -8.7622 2.00000 88 -8.7574 2.00000 89 -8.6317 2.00000 90 -8.5596 2.00000 91 -8.3936 2.00000 92 -8.3653 2.00000 93 -8.3100 2.00000 94 -8.3034 2.00000 95 -8.2081 2.00000 96 -8.2006 2.00000 97 -8.1344 2.00000 98 -8.1248 2.00000 99 -8.1108 2.00000 100 -8.0731 2.00000 101 -8.0087 2.00000 102 -7.9936 2.00000 103 -7.9005 2.00000 104 -7.8714 2.00000 105 -7.7962 2.00000 106 -7.7812 2.00000 107 -7.6914 2.00000 108 -7.6741 2.00000 109 -7.6204 2.00000 110 -7.5924 2.00000 111 -7.5784 2.00000 112 -7.5015 2.00000 113 -7.4863 2.00000 114 -7.4448 2.00000 115 -7.2085 2.00000 116 -7.0649 2.00000 117 -7.0025 2.00000 118 -6.7824 2.00000 119 -6.7615 2.00000 120 -6.7367 2.00000 121 -6.7129 2.00000 122 -6.6657 2.00000 123 -6.4876 2.00000 124 -6.4037 2.00000 125 -6.3800 2.00000 126 -6.3082 2.00000 127 -6.2966 2.00000 128 -6.2493 2.00000 129 -6.2059 2.00000 130 -6.2000 2.00000 131 -6.1017 2.00000 132 -6.1012 2.00000 133 -5.4713 2.00000 134 -5.3797 2.00000 135 -5.3203 2.00000 136 -5.2392 2.00000 137 -5.0608 2.00000 138 -5.0227 2.00000 139 -4.8787 2.00000 140 -4.8511 2.00000 141 -4.5641 2.00000 142 -4.4649 2.00000 143 -4.4298 2.00000 144 -4.3571 2.00000 145 -4.2857 2.00000 146 -4.2668 2.00000 147 -3.9688 2.00000 148 -3.9597 2.00000 149 -3.8486 2.00000 150 -3.7745 2.00000 151 -3.7474 2.00000 152 -3.7402 2.00000 153 -3.5058 2.00000 154 -3.4680 2.00000 155 -2.4737 2.00000 156 -2.4359 2.00000 157 -2.2580 2.00000 158 -2.1797 2.00000 159 -1.9801 2.00000 160 -1.9594 2.00000 161 -0.8322 0.00000 162 -0.7319 0.00000 163 0.2700 0.00000 164 0.3181 0.00000 165 0.9988 0.00000 166 1.0593 0.00000 167 1.5262 0.00000 168 1.7086 0.00000 169 2.0572 0.00000 170 2.0981 0.00000 171 2.2703 0.00000 172 2.2810 0.00000 173 2.4380 0.00000 174 2.5633 0.00000 175 2.6793 0.00000 176 2.6874 0.00000 177 2.7999 0.00000 178 2.9200 0.00000 179 3.0261 0.00000 180 3.1103 0.00000 181 3.1214 0.00000 182 3.1580 0.00000 183 3.2601 0.00000 184 3.2612 0.00000 185 3.3393 0.00000 186 3.4595 0.00000 187 3.5424 0.00000 188 3.5795 0.00000 189 3.6779 0.00000 190 3.6984 0.00000 191 3.9245 0.00000 192 3.9371 0.00000 193 4.1544 0.00000 194 4.1549 0.00000 195 4.3031 0.00000 196 4.4000 0.00000 197 4.5088 0.00000 198 4.5210 0.00000 199 4.6684 0.00000 200 4.6710 0.00000 201 4.7925 0.00000 202 4.8358 0.00000 203 4.8376 0.00000 204 4.9567 0.00000 205 4.9607 0.00000 206 5.0035 0.00000 207 5.0653 0.00000 208 5.1727 0.00000 209 5.2143 0.00000 210 5.3373 0.00000 211 5.4004 0.00000 212 5.4601 0.00000 213 5.5750 0.00000 214 5.5982 0.00000 215 5.6411 0.00000 216 5.6452 0.00000 217 5.6805 0.00000 218 5.6959 0.00000 219 5.7541 0.00000 220 5.8353 0.00000 221 5.8623 0.00000 222 5.9021 0.00000 223 5.9310 0.00000 224 5.9867 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.564 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.009 -0.042 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.000 -0.003 -0.006 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.000 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.006 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288940 Edisp (eV): -5.33902 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79362.91330 79797.05518-86315.83378 -390.21195 376.32897 328.58325 Hartree 84150.87890 84483.35970-78542.37234 -206.26266 181.76472 192.38705 E(xc) -1470.83301 -1470.13299 -1473.72525 -0.94365 1.02691 0.89549 Local ************************160495.08271 562.33220 -518.88488 -493.87325 n-local -843.26776 -835.02584 -857.30184 -2.52873 0.63644 1.02655 augment 207.67017 208.36463 219.81639 2.17578 -2.54237 -1.65163 Kinetic 6077.30101 6073.20211 6264.58872 35.82589 -37.81781 -28.08088 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77526 -6.60669 -5.92535 0.10563 -0.07992 -0.00634 ------------------------------------------------------------------------------------- Total 3.61659 0.76160 -2.93209 0.49251 0.43204 -0.71978 in kB 3.12185 0.65742 -2.53099 0.42514 0.37294 -0.62132 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.364E+01 0.304E+00 0.147E+03 -.290E+01 0.403E-01 -.148E+03 -.748E+00 -.350E+00 0.142E+01 0.661E-04 -.277E-03 0.377E-03 0.364E+01 0.304E+00 0.147E+03 -.290E+01 0.403E-01 -.148E+03 -.748E+00 -.350E+00 0.142E+01 0.661E-04 -.277E-03 0.377E-03 -.121E+01 0.867E+00 -.282E+03 0.978E+00 -.151E+01 0.281E+03 0.236E+00 0.654E+00 0.110E+01 -.137E-03 -.194E-03 -.207E-03 -.121E+01 0.867E+00 -.282E+03 0.978E+00 -.151E+01 0.281E+03 0.236E+00 0.654E+00 0.110E+01 -.137E-03 -.194E-03 -.207E-03 -.620E+01 -.469E+01 -.292E+03 0.514E+01 0.628E+01 0.286E+03 0.110E+01 -.160E+01 0.586E+01 -.221E-03 -.492E-03 0.174E-02 0.340E+01 0.268E+01 0.994E+03 -.465E+01 -.561E+01 -.100E+04 0.122E+01 0.293E+01 0.599E+01 -.420E-02 0.639E-03 -.173E-02 -.620E+01 -.469E+01 -.292E+03 0.514E+01 0.628E+01 0.286E+03 0.110E+01 -.160E+01 0.586E+01 -.221E-03 -.492E-03 0.174E-02 0.340E+01 0.268E+01 0.994E+03 -.465E+01 -.561E+01 -.100E+04 0.122E+01 0.293E+01 0.599E+01 -.420E-02 0.639E-03 -.173E-02 -.187E+03 0.113E+03 -.186E+03 0.222E+03 -.135E+03 0.177E+03 -.357E+02 0.222E+02 0.953E+01 0.105E-02 -.857E-04 0.859E-03 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 -.125E-01 0.444E-02 -.207E-02 -.187E+03 0.113E+03 -.186E+03 0.222E+03 -.135E+03 0.177E+03 -.357E+02 0.222E+02 0.953E+01 0.105E-02 -.857E-04 0.859E-03 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.336E+02 -.253E+02 0.195E+02 -.125E-01 0.444E-02 -.207E-02 -.972E+01 -.847E+02 -.870E+03 0.111E+02 0.950E+02 0.901E+03 -.140E+01 -.103E+02 -.307E+02 0.634E-02 0.115E-02 -.360E-03 -.184E+02 0.235E+03 0.125E+04 0.220E+02 -.278E+03 -.129E+04 -.360E+01 0.424E+02 0.326E+02 -.174E-01 -.691E-04 -.135E-01 -.972E+01 -.847E+02 -.870E+03 0.111E+02 0.950E+02 0.901E+03 -.140E+01 -.103E+02 -.307E+02 0.634E-02 0.115E-02 -.360E-03 -.184E+02 0.235E+03 0.125E+04 0.220E+02 -.278E+03 -.129E+04 -.360E+01 0.424E+02 0.326E+02 -.174E-01 -.691E-04 -.135E-01 -.654E-01 -.207E+03 0.245E+02 -.347E+00 0.249E+03 -.543E+02 0.388E+00 -.415E+02 0.298E+02 -.210E-02 -.433E-02 0.393E-02 0.622E+02 0.997E+02 0.477E+03 -.674E+02 -.113E+03 -.448E+03 0.524E+01 0.133E+02 -.297E+02 -.723E-02 -.250E-02 0.419E-03 -.654E-01 -.207E+03 0.245E+02 -.347E+00 0.249E+03 -.543E+02 0.388E+00 -.415E+02 0.298E+02 -.210E-02 -.433E-02 0.393E-02 0.622E+02 0.997E+02 0.477E+03 -.674E+02 -.113E+03 -.448E+03 0.524E+01 0.133E+02 -.297E+02 -.723E-02 -.250E-02 0.419E-03 0.176E+03 0.140E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.261E+02 0.914E+01 0.201E-03 -.546E-02 0.725E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.203E+02 0.724E+01 -.811E-02 0.420E-02 -.230E-02 0.176E+03 0.140E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.261E+02 0.914E+01 0.201E-03 -.546E-02 0.725E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.104E+04 -.339E+02 -.203E+02 0.724E+01 -.811E-02 0.420E-02 -.230E-02 -.112E+02 -.168E+02 0.201E+03 -.938E+00 0.108E+02 -.237E+03 0.122E+02 0.600E+01 0.363E+02 -.736E-02 -.412E-02 0.144E-02 0.201E+02 0.290E+02 0.602E+03 -.113E+02 -.402E+02 -.575E+03 -.877E+01 0.113E+02 -.269E+02 -.121E-01 0.470E-02 0.545E-02 -.112E+02 -.168E+02 0.201E+03 -.938E+00 0.108E+02 -.237E+03 0.122E+02 0.600E+01 0.363E+02 -.736E-02 -.412E-02 0.144E-02 0.201E+02 0.290E+02 0.602E+03 -.113E+02 -.402E+02 -.575E+03 -.877E+01 0.113E+02 -.269E+02 -.121E-01 0.470E-02 0.545E-02 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.732E+02 -.351E+02 0.118E+02 -.206E+02 -.348E-02 0.159E-01 0.137E-02 0.475E+02 -.548E+02 0.748E+03 -.715E+02 0.633E+02 -.738E+03 0.240E+02 -.845E+01 -.101E+02 -.577E-02 -.832E-02 0.408E-02 -.330E+02 0.401E+02 0.938E+02 0.682E+02 -.519E+02 -.732E+02 -.351E+02 0.118E+02 -.206E+02 -.348E-02 0.159E-01 0.137E-02 0.475E+02 -.548E+02 0.748E+03 -.715E+02 0.633E+02 -.738E+03 0.240E+02 -.845E+01 -.101E+02 -.577E-02 -.832E-02 0.408E-02 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 -.104E-01 0.722E-03 0.417E-04 -.566E+02 -.110E+02 0.512E+03 0.424E+02 -.228E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 -.587E-02 0.213E-02 -.887E-02 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 -.104E-01 0.722E-03 0.417E-04 -.566E+02 -.110E+02 0.512E+03 0.424E+02 -.228E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 -.587E-02 0.213E-02 -.887E-02 0.201E+01 -.690E+01 -.766E+03 -.196E+02 0.875E+01 0.794E+03 0.175E+02 -.182E+01 -.282E+02 0.849E-02 0.428E-02 -.693E-02 0.362E+02 0.493E+01 -.109E+04 -.574E+02 0.106E+02 0.112E+04 0.212E+02 -.156E+02 -.287E+02 0.890E-02 0.372E-02 -.253E-03 0.201E+01 -.690E+01 -.766E+03 -.196E+02 0.875E+01 0.794E+03 0.175E+02 -.182E+01 -.282E+02 0.849E-02 0.428E-02 -.693E-02 0.362E+02 0.493E+01 -.109E+04 -.574E+02 0.106E+02 0.112E+04 0.212E+02 -.156E+02 -.287E+02 0.890E-02 0.372E-02 -.253E-03 0.122E+01 -.286E+00 -.777E+03 0.158E+02 0.299E+01 0.804E+03 -.170E+02 -.267E+01 -.266E+02 0.103E-01 0.293E-02 0.108E-01 -.346E+02 0.968E+01 -.108E+04 0.562E+02 0.809E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 0.115E-01 -.378E-02 0.121E-02 0.122E+01 -.286E+00 -.777E+03 0.158E+02 0.299E+01 0.804E+03 -.170E+02 -.267E+01 -.266E+02 0.103E-01 0.293E-02 0.108E-01 -.346E+02 0.968E+01 -.108E+04 0.562E+02 0.809E+01 0.111E+04 -.216E+02 -.178E+02 -.266E+02 0.115E-01 -.378E-02 0.121E-02 -.372E+02 -.215E+02 -.111E+04 0.670E+02 0.193E+02 0.108E+04 -.298E+02 0.218E+01 0.295E+02 0.180E-01 -.948E-02 -.227E-02 0.431E+01 -.736E+01 -.396E+03 -.300E+01 0.224E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 0.882E-02 -.307E-02 0.159E-02 -.372E+02 -.215E+02 -.111E+04 0.670E+02 0.193E+02 0.108E+04 -.298E+02 0.218E+01 0.295E+02 0.180E-01 -.948E-02 -.227E-02 0.431E+01 -.736E+01 -.396E+03 -.300E+01 0.224E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 0.882E-02 -.307E-02 0.159E-02 0.131E+02 -.532E+02 -.235E+02 -.152E+02 0.596E+02 0.285E+02 0.216E+01 -.635E+01 -.498E+01 -.468E-03 -.138E-03 0.402E-03 0.185E+01 0.127E+02 0.173E+03 -.766E-01 -.156E+02 -.178E+03 -.178E+01 0.291E+01 0.444E+01 -.420E-03 -.309E-03 -.733E-03 0.131E+02 -.532E+02 -.235E+02 -.152E+02 0.596E+02 0.285E+02 0.216E+01 -.635E+01 -.498E+01 -.468E-03 -.138E-03 0.402E-03 0.185E+01 0.127E+02 0.173E+03 -.766E-01 -.156E+02 -.178E+03 -.178E+01 0.291E+01 0.444E+01 -.420E-03 -.309E-03 -.733E-03 -.476E+02 0.295E+02 -.790E+01 0.536E+02 -.338E+02 0.115E+02 -.596E+01 0.434E+01 -.362E+01 -.416E-03 -.317E-03 0.269E-03 0.414E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.142E+03 0.538E+01 -.510E+01 0.243E+01 -.166E-03 -.434E-03 0.776E-03 -.476E+02 0.295E+02 -.790E+01 0.536E+02 -.338E+02 0.115E+02 -.596E+01 0.434E+01 -.362E+01 -.416E-03 -.317E-03 0.269E-03 0.414E+02 -.241E+02 0.139E+03 -.467E+02 0.292E+02 -.142E+03 0.538E+01 -.510E+01 0.243E+01 -.166E-03 -.434E-03 0.776E-03 0.567E+02 0.488E+02 0.621E+02 -.627E+02 -.536E+02 -.655E+02 0.595E+01 0.480E+01 0.336E+01 -.564E-03 0.458E-03 -.189E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.476E+00 0.188E-03 -.168E-03 0.263E-03 0.567E+02 0.488E+02 0.621E+02 -.627E+02 -.536E+02 -.655E+02 0.595E+01 0.480E+01 0.336E+01 -.564E-03 0.458E-03 -.189E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.476E+00 0.188E-03 -.168E-03 0.263E-03 0.257E+02 -.606E+02 0.211E+02 -.285E+02 0.681E+02 -.215E+02 0.281E+01 -.753E+01 0.426E+00 -.520E-04 0.274E-04 0.429E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.761E+00 0.564E+01 0.467E+01 -.527E-03 0.244E-03 0.560E-03 0.257E+02 -.606E+02 0.211E+02 -.285E+02 0.681E+02 -.215E+02 0.281E+01 -.753E+01 0.426E+00 -.520E-04 0.274E-04 0.429E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.761E+00 0.564E+01 0.467E+01 -.527E-03 0.244E-03 0.560E-03 -.694E+02 -.163E+02 0.709E+02 0.768E+02 0.173E+02 -.736E+02 -.743E+01 -.962E+00 0.276E+01 -.230E-03 0.160E-03 -.201E-03 -.494E+00 -.285E+01 0.159E+03 -.266E+01 0.339E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 0.437E-03 -.459E-04 0.886E-03 -.694E+02 -.163E+02 0.709E+02 0.768E+02 0.173E+02 -.736E+02 -.743E+01 -.962E+00 0.276E+01 -.230E-03 0.160E-03 -.201E-03 -.494E+00 -.285E+01 0.159E+03 -.266E+01 0.339E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 0.437E-03 -.459E-04 0.886E-03 0.292E+02 0.276E+02 0.816E+02 -.313E+02 -.315E+02 -.854E+02 0.213E+01 0.393E+01 0.378E+01 -.445E-03 0.536E-03 0.630E-03 -.605E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.391E+01 0.161E+01 0.106E-03 0.622E-03 -.534E-03 0.292E+02 0.276E+02 0.816E+02 -.313E+02 -.315E+02 -.854E+02 0.213E+01 0.393E+01 0.378E+01 -.445E-03 0.536E-03 0.630E-03 -.605E+02 -.342E+02 0.113E+03 0.673E+02 0.382E+02 -.115E+03 -.685E+01 -.391E+01 0.161E+01 0.106E-03 0.622E-03 -.534E-03 0.268E+01 -.208E+02 -.416E+02 -.383E+01 0.250E+02 0.360E+02 0.116E+01 -.423E+01 0.565E+01 0.538E-03 -.116E-03 0.152E-03 0.165E+02 0.614E+02 -.145E+03 -.168E+02 -.685E+02 0.143E+03 0.312E+00 0.708E+01 0.273E+01 0.682E-03 -.248E-03 -.474E-03 0.268E+01 -.208E+02 -.416E+02 -.383E+01 0.250E+02 0.360E+02 0.116E+01 -.423E+01 0.565E+01 0.538E-03 -.116E-03 0.152E-03 0.165E+02 0.614E+02 -.145E+03 -.168E+02 -.685E+02 0.143E+03 0.312E+00 0.708E+01 0.273E+01 0.682E-03 -.248E-03 -.474E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.179E+02 0.104E+03 -.618E+01 0.401E+01 0.140E+01 0.147E-03 0.443E-03 -.227E-03 -.511E+02 -.211E+02 -.151E+03 0.575E+02 0.237E+02 0.148E+03 -.636E+01 -.256E+01 0.304E+01 0.228E-04 -.210E-03 0.175E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.179E+02 0.104E+03 -.618E+01 0.401E+01 0.140E+01 0.147E-03 0.443E-03 -.227E-03 -.511E+02 -.211E+02 -.151E+03 0.575E+02 0.237E+02 0.148E+03 -.636E+01 -.256E+01 0.304E+01 0.228E-04 -.210E-03 0.175E-03 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.105E+03 0.605E+01 0.403E+01 0.145E+01 0.945E-05 -.251E-03 0.580E-03 0.511E+02 -.173E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.170E-04 0.160E-03 -.351E-03 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.105E+03 0.605E+01 0.403E+01 0.145E+01 0.945E-05 -.251E-03 0.580E-03 0.511E+02 -.173E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.232E+01 0.322E+01 0.170E-04 0.160E-03 -.351E-03 -.303E+01 -.141E+02 -.457E+02 0.412E+01 0.179E+02 0.404E+02 -.113E+01 -.380E+01 0.530E+01 0.623E-03 0.632E-03 0.411E-03 -.136E+02 0.663E+02 -.155E+03 0.137E+02 -.738E+02 0.153E+03 -.127E+00 0.751E+01 0.202E+01 0.701E-03 0.248E-03 -.460E-04 -.303E+01 -.141E+02 -.457E+02 0.412E+01 0.179E+02 0.404E+02 -.113E+01 -.380E+01 0.530E+01 0.623E-03 0.632E-03 0.411E-03 -.136E+02 0.663E+02 -.155E+03 0.137E+02 -.738E+02 0.153E+03 -.127E+00 0.751E+01 0.202E+01 0.701E-03 0.248E-03 -.460E-04 0.499E+02 -.646E+02 -.201E+03 -.551E+02 0.712E+02 0.202E+03 0.516E+01 -.656E+01 -.108E+01 0.250E-03 -.299E-04 -.121E-03 0.389E+02 0.112E+02 -.322E+01 -.455E+02 -.128E+02 -.877E+00 0.666E+01 0.159E+01 0.408E+01 0.229E-03 -.363E-03 0.145E-03 0.499E+02 -.646E+02 -.201E+03 -.551E+02 0.712E+02 0.202E+03 0.516E+01 -.656E+01 -.108E+01 0.250E-03 -.299E-04 -.121E-03 0.389E+02 0.112E+02 -.322E+01 -.455E+02 -.128E+02 -.877E+00 0.666E+01 0.159E+01 0.408E+01 0.229E-03 -.363E-03 0.145E-03 0.748E+01 0.500E+02 -.249E+03 -.826E+01 -.554E+02 0.255E+03 0.760E+00 0.539E+01 -.646E+01 0.176E-02 -.764E-03 -.108E-02 -.333E+02 0.213E+02 -.551E+01 0.396E+02 -.239E+02 0.157E+01 -.632E+01 0.262E+01 0.391E+01 0.916E-04 -.488E-04 0.610E-03 0.748E+01 0.500E+02 -.249E+03 -.826E+01 -.554E+02 0.255E+03 0.760E+00 0.539E+01 -.646E+01 0.176E-02 -.764E-03 -.108E-02 -.333E+02 0.213E+02 -.551E+01 0.396E+02 -.239E+02 0.157E+01 -.632E+01 0.262E+01 0.391E+01 0.916E-04 -.488E-04 0.610E-03 ----------------------------------------------------------------------------------------------- 0.638E+01 0.260E+02 0.153E+03 0.497E-13 0.462E-13 0.888E-15 -.634E+01 -.260E+02 -.153E+03 -.416E-01 0.546E-02 0.878E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15036 -0.15873 15.14446 0.000548 0.007217 0.007327 3.45487 4.79156 15.14446 0.000548 0.007217 0.007327 6.89300 9.13872 21.21862 0.002691 0.008297 -0.003630 3.28777 4.18842 21.21862 0.002691 0.008297 -0.003630 3.21346 8.19803 19.00919 0.037430 -0.009809 0.013011 3.90767 1.49788 12.65523 -0.020616 -0.002045 0.022151 6.81869 3.24773 19.00919 0.037430 -0.009809 0.013011 0.30243 6.44817 12.65523 -0.020616 -0.002045 0.022151 0.84606 2.44668 18.79870 -0.006969 -0.008635 -0.002827 6.41223 7.37251 12.31260 -0.001590 0.023822 -0.012017 4.45130 7.39697 18.79870 -0.006969 -0.008635 -0.002827 2.80699 2.42221 12.31260 -0.001590 0.023822 -0.012017 3.27903 8.72309 20.49020 -0.028766 -0.009949 -0.002621 4.01011 0.33133 11.81414 0.013527 -0.035402 -0.029705 6.88426 3.77279 20.49020 -0.028766 -0.009949 -0.002621 0.40488 5.28162 11.81414 0.013527 -0.035402 -0.029705 3.12344 9.36642 18.16233 -0.020145 -0.007356 -0.017947 3.64781 0.99308 14.12578 0.012462 -0.002874 0.027344 6.72868 4.41612 18.16233 -0.020145 -0.007356 -0.017947 0.04258 5.94338 14.12578 0.012462 -0.002874 0.027344 2.03849 7.30004 18.91231 0.019496 0.018547 -0.001145 5.20351 2.27482 12.73565 0.011632 0.003087 0.002412 5.64373 2.34975 18.91231 0.019496 0.018547 -0.001145 1.59827 7.22512 12.73565 0.011632 0.003087 0.002412 1.17592 0.62887 16.57584 0.008032 -0.020920 -0.002941 5.49327 8.75484 14.21138 -0.007291 0.031906 0.054752 4.78116 5.57917 16.57584 0.008032 -0.020920 -0.002941 1.88803 3.80454 14.21138 -0.007291 0.031906 0.054752 1.90533 5.08525 16.65617 0.040242 0.010407 0.006997 4.94602 4.63112 13.85954 0.006777 0.007288 0.002272 5.51057 0.13496 16.65617 0.040242 0.010407 0.006997 1.34078 9.58141 13.85954 0.006777 0.007288 0.002272 0.58129 7.73745 15.88588 0.019203 0.011178 0.018761 6.74471 1.87382 14.69507 0.009885 0.006540 -0.000661 4.18652 2.78715 15.88588 0.019203 0.011178 0.018761 3.13947 6.82411 14.69507 0.009885 0.006540 -0.000661 1.22832 0.57839 20.66398 -0.014991 0.026450 -0.040907 1.18906 7.86243 21.98790 -0.021041 0.006930 0.008141 4.83355 5.52869 20.66398 -0.014991 0.026450 -0.040907 4.79430 2.91214 21.98790 -0.021041 0.006930 0.008141 1.71417 5.50768 20.72119 0.023328 0.027408 -0.007116 1.79025 2.92180 21.97056 0.025052 -0.000855 0.030168 5.31941 0.55738 20.72119 0.023328 0.027408 -0.007116 5.39548 7.87209 21.97056 0.025052 -0.000855 0.030168 3.32317 5.15895 23.13276 0.003073 -0.007946 -0.002002 3.26686 3.39796 19.37998 0.013278 -0.009548 -0.005928 6.92841 0.20865 23.13276 0.003073 -0.007946 -0.002002 6.87210 8.34826 19.37998 0.013278 -0.009548 -0.005928 0.93576 1.35858 17.17343 0.004759 0.008039 0.006654 5.83296 8.21437 13.38384 0.001825 -0.010210 -0.042046 4.54099 6.30888 17.17343 0.004759 0.008039 0.006654 2.22772 3.26408 13.38384 0.001825 -0.010210 -0.042046 1.88064 0.12414 17.02829 0.000477 0.007934 -0.018977 4.81647 9.40492 13.89327 0.010673 -0.014322 -0.014851 5.48587 5.07443 17.02829 0.000477 0.007934 -0.018977 1.21124 4.45463 13.89327 0.010673 -0.014322 -0.014851 1.19762 4.54091 16.26251 -0.038834 -0.012462 -0.024062 5.80494 5.14095 13.91870 0.000576 0.018645 0.015851 4.80286 9.49120 16.26251 -0.038834 -0.012462 -0.024062 2.19971 0.19065 13.91870 0.000576 0.018645 0.015851 1.54618 6.00027 16.59311 -0.013745 0.005042 -0.000595 5.06368 3.85856 13.23539 -0.017183 -0.024265 -0.007383 5.15141 1.04998 16.59311 -0.013745 0.005042 -0.000595 1.45845 8.80885 13.23539 -0.017183 -0.024265 -0.007383 1.49833 7.85203 15.54139 0.004538 -0.002532 0.006975 6.14847 1.98607 13.84279 0.009137 0.002286 0.004042 5.10357 2.90174 15.54139 0.004538 -0.002532 0.006975 2.54324 6.93637 13.84279 0.009137 0.002286 0.004042 0.23239 7.03878 15.19544 -0.007547 -0.017708 -0.017683 0.36867 2.35179 14.48766 -0.002235 -0.011800 0.000074 3.83763 2.08849 15.19544 -0.007547 -0.017708 -0.017683 3.97391 7.30208 14.48766 -0.002235 -0.011800 0.000074 1.07329 1.17096 19.86346 0.000885 -0.009699 0.037158 1.15708 6.93909 21.61829 -0.010560 -0.016832 -0.003847 4.67852 6.12126 19.86346 0.000885 -0.009699 0.037158 4.76232 1.98880 21.61829 -0.010560 -0.016832 -0.003847 2.04672 0.04563 20.46504 -0.002976 0.005351 0.018823 2.03259 8.19225 21.57012 0.023433 -0.000034 -0.023453 5.65195 4.99593 20.46504 -0.002976 0.005351 0.018823 5.63783 3.24195 21.57012 0.023433 -0.000034 -0.023453 0.90265 4.96390 20.51527 -0.010226 -0.012773 -0.001395 0.94529 3.21723 21.53681 -0.035134 0.007515 -0.010338 4.50789 0.01360 20.51527 -0.010226 -0.012773 -0.001395 4.55053 8.16753 21.53681 -0.035134 0.007515 -0.010338 1.87898 6.09695 19.90475 -0.009335 -0.015460 0.019843 1.80220 1.96883 21.69976 0.002743 -0.006675 -0.006164 5.48421 1.14666 19.90475 -0.009335 -0.015460 0.019843 5.40744 6.91912 21.69976 0.002743 -0.006675 -0.006164 2.71313 5.90374 23.27800 -0.010541 0.006058 -0.004294 2.44758 3.19295 18.87186 -0.000348 0.004650 0.006715 6.31836 0.95345 23.27800 -0.010541 0.006058 -0.004294 6.05282 8.14324 18.87186 -0.000348 0.004650 0.006715 -0.39211 -0.39688 23.88617 -0.015497 0.012281 -0.015117 0.44921 8.01460 18.88569 -0.010137 0.003232 0.010177 3.21312 4.55342 23.88617 -0.015497 0.012281 -0.015117 4.05444 3.06430 18.88569 -0.010137 0.003232 0.010177 ----------------------------------------------------------------------------------- total drift: -0.004834 -0.000878 -0.005090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8125664825 eV energy without entropy= -504.8125664825 energy(sigma->0) = -504.81256648 d Force = 0.5501946E-04[ 0.288E-04, 0.812E-04] d Energy = 0.6991449E-04-0.149E-04 d Force =-0.4709278E+01[-0.471E+01,-0.471E+01] d Ewald =-0.4709278E+01 0.969E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1244833E-02 (-0.8337264E-01) number of electron 319.9999998 magnetization augmentation part 24.2872719 magnetization free energy = -0.499472309693E+03 energy without entropy= -0.499472309693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1640082E-02 (-0.1804567E-02) number of electron 319.9999998 magnetization augmentation part 24.2875369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 1.0159 free energy = -0.499473949775E+03 energy without entropy= -0.499473949775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8876952E-04 (-0.4069255E-04) number of electron 319.9999998 magnetization augmentation part 24.2878014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 1.0563 1.6911 free energy = -0.499473861005E+03 energy without entropy= -0.499473861005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3798457E-05 (-0.2586796E-04) number of electron 319.9999998 magnetization augmentation part 24.2876263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.0276 1.0816 1.0816 free energy = -0.499473857207E+03 energy without entropy= -0.499473857207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 404( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2999121E-05 (-0.6706297E-05) number of electron 319.9999998 magnetization augmentation part 24.2876263 magnetization free energy = -0.499473860206E+03 energy without entropy= -0.499473860206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6465 2 -41.6465 3 -44.6518 4 -44.6518 5-100.1056 6 -96.0628 7-100.1056 8 -96.0628 9 -79.8665 10 -75.7181 11 -79.8665 12 -75.7181 13 -80.2094 14 -75.3360 15 -80.2094 16 -75.3360 17 -79.4379 18 -76.1934 19 -79.4379 20 -76.1934 21 -79.7949 22 -75.9801 23 -79.7949 24 -75.9801 25 -78.5454 26 -77.1290 27 -78.5454 28 -77.1290 29 -78.5178 30 -76.6548 31 -78.5178 32 -76.6548 33 -77.5728 34 -77.3173 35 -77.5728 36 -77.3173 37 -80.7844 38 -80.7544 39 -80.7844 40 -80.7544 41 -80.7421 42 -80.5952 43 -80.7421 44 -80.5952 45 -81.6441 46 -79.9108 47 -81.6441 48 -79.9108 49 -42.4992 50 -39.3905 51 -42.4992 52 -39.3905 53 -42.3033 54 -40.5938 55 -42.3033 56 -40.5938 57 -42.3416 58 -39.8774 59 -42.3416 60 -39.8774 61 -42.0569 62 -39.7963 63 -42.0569 64 -39.7963 65 -41.4024 66 -39.6710 67 -41.4024 68 -39.6710 69 -40.0439 70 -41.0541 71 -40.0439 72 -41.0541 73 -43.7706 74 -44.1894 75 -43.7706 76 -44.1894 77 -44.1419 78 -44.1624 79 -44.1419 80 -44.1624 81 -44.0903 82 -44.0831 83 -44.0903 84 -44.0831 85 -43.5114 86 -44.0818 87 -43.5114 88 -44.0818 89 -45.4690 90 -43.3096 91 -45.4690 92 -43.3096 93 -45.4729 94 -43.2510 95 -45.4729 96 -43.2510 E-fermi : -1.7183 XC(G=0): -4.2313 alpha+bet : -3.1374 Fermi energy: -1.7183391706 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5578 2.00000 2 -28.5396 2.00000 3 -26.3429 2.00000 4 -26.3325 2.00000 5 -25.7466 2.00000 6 -25.6514 2.00000 7 -25.5496 2.00000 8 -25.4686 2.00000 9 -25.4485 2.00000 10 -25.2143 2.00000 11 -25.0968 2.00000 12 -25.0484 2.00000 13 -24.6424 2.00000 14 -24.6326 2.00000 15 -24.4835 2.00000 16 -24.4615 2.00000 17 -24.4167 2.00000 18 -24.3942 2.00000 19 -24.3537 2.00000 20 -24.3389 2.00000 21 -24.1684 2.00000 22 -24.0718 2.00000 23 -23.3346 2.00000 24 -23.3072 2.00000 25 -23.2208 2.00000 26 -23.2159 2.00000 27 -22.2080 2.00000 28 -22.2078 2.00000 29 -21.8431 2.00000 30 -21.8373 2.00000 31 -21.6651 2.00000 32 -21.5846 2.00000 33 -21.3276 2.00000 34 -21.2177 2.00000 35 -20.4110 2.00000 36 -20.3476 2.00000 37 -20.3260 2.00000 38 -20.2930 2.00000 39 -20.1416 2.00000 40 -20.0714 2.00000 41 -14.8553 2.00000 42 -14.4700 2.00000 43 -14.1956 2.00000 44 -14.1714 2.00000 45 -13.8803 2.00000 46 -13.7600 2.00000 47 -13.4968 2.00000 48 -13.1715 2.00000 49 -12.9792 2.00000 50 -12.8494 2.00000 51 -12.8487 2.00000 52 -12.8444 2.00000 53 -12.6317 2.00000 54 -12.6013 2.00000 55 -12.0630 2.00000 56 -11.8700 2.00000 57 -11.8168 2.00000 58 -11.6647 2.00000 59 -11.6176 2.00000 60 -11.3362 2.00000 61 -11.3129 2.00000 62 -11.2432 2.00000 63 -11.0801 2.00000 64 -10.9460 2.00000 65 -10.8366 2.00000 66 -10.7399 2.00000 67 -10.7233 2.00000 68 -10.7099 2.00000 69 -10.5995 2.00000 70 -10.5106 2.00000 71 -10.4061 2.00000 72 -10.2840 2.00000 73 -10.2083 2.00000 74 -10.0734 2.00000 75 -10.0502 2.00000 76 -10.0475 2.00000 77 -10.0019 2.00000 78 -9.7800 2.00000 79 -9.7616 2.00000 80 -9.7558 2.00000 81 -9.7399 2.00000 82 -9.6427 2.00000 83 -9.6122 2.00000 84 -9.4923 2.00000 85 -9.1805 2.00000 86 -8.8937 2.00000 87 -8.7563 2.00000 88 -8.6869 2.00000 89 -8.5424 2.00000 90 -8.4892 2.00000 91 -8.4819 2.00000 92 -8.3765 2.00000 93 -8.3753 2.00000 94 -8.3236 2.00000 95 -8.2375 2.00000 96 -8.2161 2.00000 97 -8.1188 2.00000 98 -8.1143 2.00000 99 -8.0027 2.00000 100 -7.9877 2.00000 101 -7.9323 2.00000 102 -7.9317 2.00000 103 -7.9195 2.00000 104 -7.8675 2.00000 105 -7.8529 2.00000 106 -7.8408 2.00000 107 -7.7784 2.00000 108 -7.7625 2.00000 109 -7.7421 2.00000 110 -7.5524 2.00000 111 -7.5496 2.00000 112 -7.5127 2.00000 113 -7.4904 2.00000 114 -7.3325 2.00000 115 -7.1794 2.00000 116 -6.9774 2.00000 117 -6.8149 2.00000 118 -6.8071 2.00000 119 -6.7974 2.00000 120 -6.7635 2.00000 121 -6.7208 2.00000 122 -6.6865 2.00000 123 -6.5322 2.00000 124 -6.5200 2.00000 125 -6.3580 2.00000 126 -6.3426 2.00000 127 -6.2619 2.00000 128 -6.2560 2.00000 129 -6.2059 2.00000 130 -6.0838 2.00000 131 -6.0613 2.00000 132 -6.0046 2.00000 133 -5.4081 2.00000 134 -5.3657 2.00000 135 -5.3599 2.00000 136 -5.2474 2.00000 137 -5.0967 2.00000 138 -5.0325 2.00000 139 -4.8933 2.00000 140 -4.7797 2.00000 141 -4.5422 2.00000 142 -4.5189 2.00000 143 -4.4668 2.00000 144 -4.3093 2.00000 145 -4.2945 2.00000 146 -4.1982 2.00000 147 -3.9576 2.00000 148 -3.9359 2.00000 149 -3.8341 2.00000 150 -3.8301 2.00000 151 -3.7319 2.00000 152 -3.7107 2.00000 153 -3.5653 2.00000 154 -3.4475 2.00000 155 -2.4927 2.00000 156 -2.4369 2.00000 157 -2.2778 2.00000 158 -2.1732 2.00000 159 -1.9766 2.00000 160 -1.9530 2.00000 161 -1.4779 0.00000 162 -0.2427 0.00000 163 0.0142 0.00000 164 0.4094 0.00000 165 1.0178 0.00000 166 1.2522 0.00000 167 1.5933 0.00000 168 1.8370 0.00000 169 1.9547 0.00000 170 1.9838 0.00000 171 2.0128 0.00000 172 2.2984 0.00000 173 2.4601 0.00000 174 2.4699 0.00000 175 2.6650 0.00000 176 2.7546 0.00000 177 2.8837 0.00000 178 2.9179 0.00000 179 2.9590 0.00000 180 3.0011 0.00000 181 3.0234 0.00000 182 3.1704 0.00000 183 3.2382 0.00000 184 3.3066 0.00000 185 3.4424 0.00000 186 3.4633 0.00000 187 3.5009 0.00000 188 3.7111 0.00000 189 3.7379 0.00000 190 3.7844 0.00000 191 3.8292 0.00000 192 3.9388 0.00000 193 4.1021 0.00000 194 4.1221 0.00000 195 4.1463 0.00000 196 4.2017 0.00000 197 4.2427 0.00000 198 4.4547 0.00000 199 4.4792 0.00000 200 4.5497 0.00000 201 4.7350 0.00000 202 5.0139 0.00000 203 5.0299 0.00000 204 5.0578 0.00000 205 5.1466 0.00000 206 5.2177 0.00000 207 5.2192 0.00000 208 5.2958 0.00000 209 5.3240 0.00000 210 5.3611 0.00000 211 5.4413 0.00000 212 5.4991 0.00000 213 5.5165 0.00000 214 5.5623 0.00000 215 5.6335 0.00000 216 5.6626 0.00000 217 5.7385 0.00000 218 5.7917 0.00000 219 5.7934 0.00000 220 5.8339 0.00000 221 5.8603 0.00000 222 5.9461 0.00000 223 5.9740 0.00000 224 6.0533 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5512 2.00000 2 -28.5420 2.00000 3 -26.3398 2.00000 4 -26.3346 2.00000 5 -25.7283 2.00000 6 -25.6828 2.00000 7 -25.5261 2.00000 8 -25.4873 2.00000 9 -25.4009 2.00000 10 -25.2847 2.00000 11 -25.0894 2.00000 12 -25.0661 2.00000 13 -24.6956 2.00000 14 -24.6826 2.00000 15 -24.4772 2.00000 16 -24.4662 2.00000 17 -24.4630 2.00000 18 -24.4476 2.00000 19 -24.2393 2.00000 20 -24.2102 2.00000 21 -24.1475 2.00000 22 -24.0746 2.00000 23 -23.3303 2.00000 24 -23.3167 2.00000 25 -23.2180 2.00000 26 -23.2158 2.00000 27 -22.2049 2.00000 28 -22.2045 2.00000 29 -21.8762 2.00000 30 -21.8756 2.00000 31 -21.6169 2.00000 32 -21.5769 2.00000 33 -21.2912 2.00000 34 -21.2391 2.00000 35 -20.3920 2.00000 36 -20.3547 2.00000 37 -20.3294 2.00000 38 -20.3185 2.00000 39 -20.1191 2.00000 40 -20.0840 2.00000 41 -14.8283 2.00000 42 -14.6553 2.00000 43 -14.1898 2.00000 44 -14.1771 2.00000 45 -13.8863 2.00000 46 -13.8115 2.00000 47 -13.3576 2.00000 48 -13.2827 2.00000 49 -13.1070 2.00000 50 -13.0634 2.00000 51 -12.8102 2.00000 52 -12.7849 2.00000 53 -12.5921 2.00000 54 -12.5320 2.00000 55 -11.9863 2.00000 56 -11.9477 2.00000 57 -11.6204 2.00000 58 -11.5400 2.00000 59 -11.5249 2.00000 60 -11.2949 2.00000 61 -11.2724 2.00000 62 -11.2720 2.00000 63 -11.0222 2.00000 64 -10.9420 2.00000 65 -10.8407 2.00000 66 -10.7990 2.00000 67 -10.7724 2.00000 68 -10.6584 2.00000 69 -10.5710 2.00000 70 -10.5006 2.00000 71 -10.3108 2.00000 72 -10.2516 2.00000 73 -10.1348 2.00000 74 -10.1099 2.00000 75 -10.0707 2.00000 76 -10.0203 2.00000 77 -9.9926 2.00000 78 -9.9918 2.00000 79 -9.7565 2.00000 80 -9.7529 2.00000 81 -9.7145 2.00000 82 -9.6085 2.00000 83 -9.5565 2.00000 84 -9.4579 2.00000 85 -9.1414 2.00000 86 -8.9054 2.00000 87 -8.8300 2.00000 88 -8.7198 2.00000 89 -8.5929 2.00000 90 -8.5545 2.00000 91 -8.3933 2.00000 92 -8.3691 2.00000 93 -8.3356 2.00000 94 -8.3059 2.00000 95 -8.2372 2.00000 96 -8.1771 2.00000 97 -8.1326 2.00000 98 -8.1248 2.00000 99 -8.0784 2.00000 100 -8.0504 2.00000 101 -8.0347 2.00000 102 -7.9935 2.00000 103 -7.9624 2.00000 104 -7.8563 2.00000 105 -7.8380 2.00000 106 -7.7827 2.00000 107 -7.7780 2.00000 108 -7.7239 2.00000 109 -7.6755 2.00000 110 -7.5675 2.00000 111 -7.5331 2.00000 112 -7.5306 2.00000 113 -7.4875 2.00000 114 -7.4862 2.00000 115 -7.1091 2.00000 116 -7.0596 2.00000 117 -6.8416 2.00000 118 -6.8380 2.00000 119 -6.7613 2.00000 120 -6.7316 2.00000 121 -6.7232 2.00000 122 -6.6876 2.00000 123 -6.4469 2.00000 124 -6.4422 2.00000 125 -6.3686 2.00000 126 -6.3553 2.00000 127 -6.3038 2.00000 128 -6.2302 2.00000 129 -6.2043 2.00000 130 -6.1829 2.00000 131 -6.1132 2.00000 132 -6.0920 2.00000 133 -5.4391 2.00000 134 -5.4103 2.00000 135 -5.3318 2.00000 136 -5.2564 2.00000 137 -5.0657 2.00000 138 -5.0292 2.00000 139 -4.8673 2.00000 140 -4.8205 2.00000 141 -4.5374 2.00000 142 -4.5329 2.00000 143 -4.4022 2.00000 144 -4.3388 2.00000 145 -4.3035 2.00000 146 -4.2702 2.00000 147 -3.9724 2.00000 148 -3.9657 2.00000 149 -3.8159 2.00000 150 -3.7980 2.00000 151 -3.7346 2.00000 152 -3.7327 2.00000 153 -3.5256 2.00000 154 -3.4666 2.00000 155 -2.4657 2.00000 156 -2.4393 2.00000 157 -2.2486 2.00000 158 -2.1969 2.00000 159 -1.9775 2.00000 160 -1.9661 2.00000 161 -1.1258 0.00000 162 -0.4122 0.00000 163 0.3558 0.00000 164 0.5400 0.00000 165 0.7246 0.00000 166 1.2318 0.00000 167 1.4574 0.00000 168 1.6883 0.00000 169 1.8520 0.00000 170 1.8791 0.00000 171 2.1762 0.00000 172 2.3510 0.00000 173 2.4691 0.00000 174 2.4841 0.00000 175 2.5774 0.00000 176 2.7091 0.00000 177 2.8282 0.00000 178 2.8825 0.00000 179 3.0577 0.00000 180 3.0828 0.00000 181 3.1080 0.00000 182 3.1651 0.00000 183 3.3016 0.00000 184 3.3742 0.00000 185 3.3972 0.00000 186 3.4654 0.00000 187 3.5252 0.00000 188 3.5937 0.00000 189 3.7828 0.00000 190 3.8371 0.00000 191 3.9273 0.00000 192 4.0056 0.00000 193 4.2134 0.00000 194 4.2569 0.00000 195 4.3279 0.00000 196 4.3616 0.00000 197 4.3812 0.00000 198 4.5149 0.00000 199 4.5966 0.00000 200 4.6281 0.00000 201 4.7709 0.00000 202 4.8005 0.00000 203 4.8722 0.00000 204 5.0029 0.00000 205 5.0378 0.00000 206 5.0941 0.00000 207 5.1285 0.00000 208 5.2313 0.00000 209 5.2696 0.00000 210 5.3757 0.00000 211 5.4180 0.00000 212 5.4301 0.00000 213 5.5521 0.00000 214 5.5707 0.00000 215 5.6473 0.00000 216 5.6673 0.00000 217 5.7364 0.00000 218 5.7682 0.00000 219 5.8063 0.00000 220 5.8182 0.00000 221 5.8943 0.00000 222 5.9229 0.00000 223 6.0224 0.00000 224 6.0368 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5488 2.00000 2 -28.5488 2.00000 3 -26.3376 2.00000 4 -26.3376 2.00000 5 -25.6944 2.00000 6 -25.6944 2.00000 7 -25.5660 2.00000 8 -25.5660 2.00000 9 -25.2495 2.00000 10 -25.2495 2.00000 11 -25.1080 2.00000 12 -25.1080 2.00000 13 -24.6355 2.00000 14 -24.6355 2.00000 15 -24.4726 2.00000 16 -24.4726 2.00000 17 -24.4051 2.00000 18 -24.4051 2.00000 19 -24.3463 2.00000 20 -24.3463 2.00000 21 -24.1165 2.00000 22 -24.1165 2.00000 23 -23.3215 2.00000 24 -23.3215 2.00000 25 -23.2183 2.00000 26 -23.2183 2.00000 27 -22.2080 2.00000 28 -22.2080 2.00000 29 -21.8415 2.00000 30 -21.8415 2.00000 31 -21.6232 2.00000 32 -21.6232 2.00000 33 -21.2765 2.00000 34 -21.2765 2.00000 35 -20.3756 2.00000 36 -20.3756 2.00000 37 -20.3082 2.00000 38 -20.3082 2.00000 39 -20.1078 2.00000 40 -20.1078 2.00000 41 -14.7130 2.00000 42 -14.7130 2.00000 43 -14.1828 2.00000 44 -14.1828 2.00000 45 -13.6499 2.00000 46 -13.6499 2.00000 47 -13.4704 2.00000 48 -13.4704 2.00000 49 -12.9316 2.00000 50 -12.9316 2.00000 51 -12.8234 2.00000 52 -12.8234 2.00000 53 -12.6605 2.00000 54 -12.6605 2.00000 55 -11.9263 2.00000 56 -11.9263 2.00000 57 -11.6796 2.00000 58 -11.6796 2.00000 59 -11.5059 2.00000 60 -11.5059 2.00000 61 -11.3010 2.00000 62 -11.3010 2.00000 63 -10.9810 2.00000 64 -10.9810 2.00000 65 -10.8156 2.00000 66 -10.8156 2.00000 67 -10.7628 2.00000 68 -10.7628 2.00000 69 -10.5722 2.00000 70 -10.5722 2.00000 71 -10.3297 2.00000 72 -10.3297 2.00000 73 -10.1202 2.00000 74 -10.1202 2.00000 75 -10.0417 2.00000 76 -10.0417 2.00000 77 -9.8585 2.00000 78 -9.8585 2.00000 79 -9.7524 2.00000 80 -9.7524 2.00000 81 -9.6982 2.00000 82 -9.6982 2.00000 83 -9.5821 2.00000 84 -9.5821 2.00000 85 -9.0043 2.00000 86 -9.0043 2.00000 87 -8.7145 2.00000 88 -8.7145 2.00000 89 -8.5222 2.00000 90 -8.5222 2.00000 91 -8.4654 2.00000 92 -8.4654 2.00000 93 -8.3324 2.00000 94 -8.3324 2.00000 95 -8.1892 2.00000 96 -8.1892 2.00000 97 -8.1353 2.00000 98 -8.1353 2.00000 99 -8.0408 2.00000 100 -8.0408 2.00000 101 -7.9821 2.00000 102 -7.9821 2.00000 103 -7.8738 2.00000 104 -7.8738 2.00000 105 -7.7845 2.00000 106 -7.7845 2.00000 107 -7.7490 2.00000 108 -7.7490 2.00000 109 -7.5982 2.00000 110 -7.5982 2.00000 111 -7.5165 2.00000 112 -7.5165 2.00000 113 -7.4843 2.00000 114 -7.4843 2.00000 115 -7.1262 2.00000 116 -7.1262 2.00000 117 -6.8930 2.00000 118 -6.8930 2.00000 119 -6.7262 2.00000 120 -6.7262 2.00000 121 -6.7104 2.00000 122 -6.7104 2.00000 123 -6.4675 2.00000 124 -6.4675 2.00000 125 -6.3363 2.00000 126 -6.3363 2.00000 127 -6.2354 2.00000 128 -6.2354 2.00000 129 -6.1830 2.00000 130 -6.1830 2.00000 131 -6.0384 2.00000 132 -6.0384 2.00000 133 -5.3663 2.00000 134 -5.3663 2.00000 135 -5.2998 2.00000 136 -5.2998 2.00000 137 -5.0735 2.00000 138 -5.0735 2.00000 139 -4.8297 2.00000 140 -4.8297 2.00000 141 -4.5189 2.00000 142 -4.5189 2.00000 143 -4.3618 2.00000 144 -4.3618 2.00000 145 -4.2968 2.00000 146 -4.2968 2.00000 147 -3.9608 2.00000 148 -3.9608 2.00000 149 -3.8004 2.00000 150 -3.8004 2.00000 151 -3.7531 2.00000 152 -3.7531 2.00000 153 -3.4997 2.00000 154 -3.4997 2.00000 155 -2.4572 2.00000 156 -2.4572 2.00000 157 -2.2252 2.00000 158 -2.2252 2.00000 159 -1.9698 2.00000 160 -1.9698 2.00000 161 -1.0451 0.00000 162 -1.0451 0.00000 163 0.4138 0.00000 164 0.4138 0.00000 165 1.2436 0.00000 166 1.2436 0.00000 167 1.5874 0.00000 168 1.5874 0.00000 169 1.9627 0.00000 170 1.9627 0.00000 171 2.1917 0.00000 172 2.1917 0.00000 173 2.5033 0.00000 174 2.5033 0.00000 175 2.6455 0.00000 176 2.6455 0.00000 177 2.8902 0.00000 178 2.8902 0.00000 179 2.9800 0.00000 180 2.9800 0.00000 181 3.1022 0.00000 182 3.1022 0.00000 183 3.2127 0.00000 184 3.2127 0.00000 185 3.4676 0.00000 186 3.4676 0.00000 187 3.5809 0.00000 188 3.5809 0.00000 189 3.6658 0.00000 190 3.6658 0.00000 191 3.9041 0.00000 192 3.9041 0.00000 193 4.2684 0.00000 194 4.2684 0.00000 195 4.3608 0.00000 196 4.3608 0.00000 197 4.4858 0.00000 198 4.4858 0.00000 199 4.6139 0.00000 200 4.6139 0.00000 201 4.8109 0.00000 202 4.8109 0.00000 203 4.9238 0.00000 204 4.9238 0.00000 205 4.9935 0.00000 206 4.9935 0.00000 207 5.2097 0.00000 208 5.2097 0.00000 209 5.2619 0.00000 210 5.2619 0.00000 211 5.4547 0.00000 212 5.4547 0.00000 213 5.5063 0.00000 214 5.5063 0.00000 215 5.6074 0.00000 216 5.6074 0.00000 217 5.7358 0.00000 218 5.7358 0.00000 219 5.8633 0.00000 220 5.8633 0.00000 221 5.9192 0.00000 222 5.9192 0.00000 223 5.9951 0.00000 224 5.9951 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5467 2.00000 2 -28.5465 2.00000 3 -26.3383 2.00000 4 -26.3359 2.00000 5 -25.6885 2.00000 6 -25.6757 2.00000 7 -25.5913 2.00000 8 -25.5796 2.00000 9 -25.2451 2.00000 10 -25.2268 2.00000 11 -25.1314 2.00000 12 -25.1220 2.00000 13 -24.7021 2.00000 14 -24.6954 2.00000 15 -24.4725 2.00000 16 -24.4710 2.00000 17 -24.4593 2.00000 18 -24.4448 2.00000 19 -24.2285 2.00000 20 -24.2236 2.00000 21 -24.1084 2.00000 22 -24.1036 2.00000 23 -23.3298 2.00000 24 -23.3166 2.00000 25 -23.2178 2.00000 26 -23.2170 2.00000 27 -22.2063 2.00000 28 -22.2032 2.00000 29 -21.8843 2.00000 30 -21.8731 2.00000 31 -21.6068 2.00000 32 -21.5744 2.00000 33 -21.2949 2.00000 34 -21.2423 2.00000 35 -20.3925 2.00000 36 -20.3595 2.00000 37 -20.3232 2.00000 38 -20.3200 2.00000 39 -20.1237 2.00000 40 -20.0787 2.00000 41 -14.7775 2.00000 42 -14.7416 2.00000 43 -14.1901 2.00000 44 -14.1754 2.00000 45 -13.7659 2.00000 46 -13.7466 2.00000 47 -13.4347 2.00000 48 -13.3888 2.00000 49 -13.1101 2.00000 50 -13.0725 2.00000 51 -12.8312 2.00000 52 -12.7876 2.00000 53 -12.5663 2.00000 54 -12.5656 2.00000 55 -11.8749 2.00000 56 -11.7967 2.00000 57 -11.7037 2.00000 58 -11.6807 2.00000 59 -11.4766 2.00000 60 -11.3365 2.00000 61 -11.3242 2.00000 62 -11.1748 2.00000 63 -11.0138 2.00000 64 -10.9427 2.00000 65 -10.8441 2.00000 66 -10.8315 2.00000 67 -10.7865 2.00000 68 -10.6811 2.00000 69 -10.6104 2.00000 70 -10.4376 2.00000 71 -10.2808 2.00000 72 -10.2367 2.00000 73 -10.1137 2.00000 74 -10.1121 2.00000 75 -10.0638 2.00000 76 -10.0109 2.00000 77 -10.0021 2.00000 78 -9.9765 2.00000 79 -9.7271 2.00000 80 -9.7075 2.00000 81 -9.7053 2.00000 82 -9.6834 2.00000 83 -9.5423 2.00000 84 -9.5343 2.00000 85 -9.0913 2.00000 86 -9.0383 2.00000 87 -8.7646 2.00000 88 -8.7591 2.00000 89 -8.6333 2.00000 90 -8.5598 2.00000 91 -8.3942 2.00000 92 -8.3661 2.00000 93 -8.3114 2.00000 94 -8.3053 2.00000 95 -8.2096 2.00000 96 -8.2015 2.00000 97 -8.1361 2.00000 98 -8.1265 2.00000 99 -8.1122 2.00000 100 -8.0739 2.00000 101 -8.0090 2.00000 102 -7.9941 2.00000 103 -7.9025 2.00000 104 -7.8728 2.00000 105 -7.7978 2.00000 106 -7.7834 2.00000 107 -7.6926 2.00000 108 -7.6760 2.00000 109 -7.6227 2.00000 110 -7.5958 2.00000 111 -7.5791 2.00000 112 -7.5042 2.00000 113 -7.4877 2.00000 114 -7.4449 2.00000 115 -7.2099 2.00000 116 -7.0656 2.00000 117 -7.0018 2.00000 118 -6.7830 2.00000 119 -6.7633 2.00000 120 -6.7375 2.00000 121 -6.7144 2.00000 122 -6.6651 2.00000 123 -6.4864 2.00000 124 -6.4056 2.00000 125 -6.3826 2.00000 126 -6.3074 2.00000 127 -6.2981 2.00000 128 -6.2479 2.00000 129 -6.2048 2.00000 130 -6.1994 2.00000 131 -6.0989 2.00000 132 -6.0979 2.00000 133 -5.4696 2.00000 134 -5.3778 2.00000 135 -5.3178 2.00000 136 -5.2359 2.00000 137 -5.0606 2.00000 138 -5.0231 2.00000 139 -4.8778 2.00000 140 -4.8496 2.00000 141 -4.5631 2.00000 142 -4.4649 2.00000 143 -4.4309 2.00000 144 -4.3591 2.00000 145 -4.2871 2.00000 146 -4.2689 2.00000 147 -3.9690 2.00000 148 -3.9600 2.00000 149 -3.8478 2.00000 150 -3.7737 2.00000 151 -3.7490 2.00000 152 -3.7417 2.00000 153 -3.5066 2.00000 154 -3.4683 2.00000 155 -2.4755 2.00000 156 -2.4377 2.00000 157 -2.2597 2.00000 158 -2.1810 2.00000 159 -1.9800 2.00000 160 -1.9592 2.00000 161 -0.8305 0.00000 162 -0.7319 0.00000 163 0.2706 0.00000 164 0.3154 0.00000 165 1.0019 0.00000 166 1.0593 0.00000 167 1.5261 0.00000 168 1.7081 0.00000 169 2.0588 0.00000 170 2.1001 0.00000 171 2.2732 0.00000 172 2.2805 0.00000 173 2.4351 0.00000 174 2.5653 0.00000 175 2.6799 0.00000 176 2.6923 0.00000 177 2.8001 0.00000 178 2.9191 0.00000 179 3.0281 0.00000 180 3.1099 0.00000 181 3.1256 0.00000 182 3.1594 0.00000 183 3.2624 0.00000 184 3.2637 0.00000 185 3.3393 0.00000 186 3.4598 0.00000 187 3.5428 0.00000 188 3.5787 0.00000 189 3.6762 0.00000 190 3.6965 0.00000 191 3.9244 0.00000 192 3.9371 0.00000 193 4.1535 0.00000 194 4.1538 0.00000 195 4.3011 0.00000 196 4.4000 0.00000 197 4.5073 0.00000 198 4.5194 0.00000 199 4.6679 0.00000 200 4.6713 0.00000 201 4.7928 0.00000 202 4.8366 0.00000 203 4.8423 0.00000 204 4.9582 0.00000 205 4.9588 0.00000 206 5.0015 0.00000 207 5.0659 0.00000 208 5.1733 0.00000 209 5.2154 0.00000 210 5.3374 0.00000 211 5.4026 0.00000 212 5.4605 0.00000 213 5.5763 0.00000 214 5.6009 0.00000 215 5.6428 0.00000 216 5.6466 0.00000 217 5.6818 0.00000 218 5.6987 0.00000 219 5.7571 0.00000 220 5.8369 0.00000 221 5.8628 0.00000 222 5.9012 0.00000 223 5.9313 0.00000 224 5.9881 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.567 -0.001 -0.002 0.006 0.024 -0.000 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.042 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288950 Edisp (eV): -5.33986 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79380.55596 79812.29556-86332.64828 -390.06312 375.08912 328.15566 Hartree 84167.83975 84499.45388-78559.54727 -206.67118 181.25673 192.43027 E(xc) -1470.80598 -1470.11034 -1473.69418 -0.94375 1.02562 0.89492 Local ************************160529.21124 562.69275 -517.41152 -493.57243 n-local -843.17781 -834.98894 -857.22015 -2.48918 0.68408 1.01095 augment 207.66484 208.36067 219.79657 2.17641 -2.53045 -1.64799 Kinetic 6077.17715 6073.19980 6264.25092 35.77588 -37.72571 -28.00709 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77684 -6.61009 -5.92439 0.10514 -0.07901 -0.00637 ------------------------------------------------------------------------------------- Total 3.57806 0.52296 -3.03688 0.58295 0.30886 -0.74208 in kB 3.08859 0.45142 -2.62144 0.50321 0.26661 -0.64057 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.362E+01 0.296E+00 0.147E+03 -.288E+01 0.487E-01 -.148E+03 -.745E+00 -.344E+00 0.142E+01 0.149E-03 -.910E-04 -.511E-03 0.362E+01 0.296E+00 0.147E+03 -.288E+01 0.487E-01 -.148E+03 -.745E+00 -.344E+00 0.142E+01 0.149E-03 -.910E-04 -.511E-03 -.120E+01 0.850E+00 -.282E+03 0.976E+00 -.149E+01 0.281E+03 0.232E+00 0.663E+00 0.110E+01 -.227E-03 -.613E-04 -.236E-03 -.120E+01 0.850E+00 -.282E+03 0.976E+00 -.149E+01 0.281E+03 0.232E+00 0.663E+00 0.110E+01 -.227E-03 -.613E-04 -.236E-03 -.656E+01 -.514E+01 -.292E+03 0.546E+01 0.670E+01 0.286E+03 0.112E+01 -.152E+01 0.584E+01 0.154E-03 -.115E-02 0.385E-02 0.363E+01 0.282E+01 0.995E+03 -.485E+01 -.574E+01 -.100E+04 0.119E+01 0.292E+01 0.594E+01 -.391E-02 0.153E-02 -.290E-02 -.656E+01 -.514E+01 -.292E+03 0.546E+01 0.670E+01 0.286E+03 0.112E+01 -.152E+01 0.584E+01 0.154E-03 -.115E-02 0.385E-02 0.363E+01 0.282E+01 0.995E+03 -.485E+01 -.574E+01 -.100E+04 0.119E+01 0.292E+01 0.594E+01 -.391E-02 0.153E-02 -.290E-02 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.177E+03 -.357E+02 0.223E+02 0.956E+01 -.513E-03 -.190E-03 0.439E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.335E+02 -.253E+02 0.196E+02 -.569E-02 0.319E-02 -.264E-02 -.187E+03 0.113E+03 -.186E+03 0.223E+03 -.135E+03 0.177E+03 -.357E+02 0.223E+02 0.956E+01 -.513E-03 -.190E-03 0.439E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.335E+02 -.253E+02 0.196E+02 -.569E-02 0.319E-02 -.264E-02 -.967E+01 -.848E+02 -.870E+03 0.110E+02 0.951E+02 0.901E+03 -.134E+01 -.103E+02 -.307E+02 0.183E-03 -.590E-03 0.167E-02 -.184E+02 0.235E+03 0.125E+04 0.221E+02 -.278E+03 -.129E+04 -.364E+01 0.423E+02 0.326E+02 -.860E-04 -.112E-02 -.136E-02 -.967E+01 -.848E+02 -.870E+03 0.110E+02 0.951E+02 0.901E+03 -.134E+01 -.103E+02 -.307E+02 0.183E-03 -.590E-03 0.167E-02 -.184E+02 0.235E+03 0.125E+04 0.221E+02 -.278E+03 -.129E+04 -.364E+01 0.423E+02 0.326E+02 -.860E-04 -.112E-02 -.136E-02 -.258E+00 -.207E+03 0.243E+02 -.143E+00 0.249E+03 -.541E+02 0.388E+00 -.415E+02 0.298E+02 -.379E-03 -.143E-03 0.283E-02 0.623E+02 0.997E+02 0.477E+03 -.675E+02 -.113E+03 -.448E+03 0.526E+01 0.134E+02 -.297E+02 -.107E-02 -.259E-03 -.226E-02 -.258E+00 -.207E+03 0.243E+02 -.143E+00 0.249E+03 -.541E+02 0.388E+00 -.415E+02 0.298E+02 -.379E-03 -.143E-03 0.283E-02 0.623E+02 0.997E+02 0.477E+03 -.675E+02 -.113E+03 -.448E+03 0.526E+01 0.134E+02 -.297E+02 -.107E-02 -.259E-03 -.226E-02 0.176E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.262E+02 0.918E+01 0.123E-02 0.758E-03 0.384E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.728E+01 -.202E-02 -.110E-03 -.149E-02 0.176E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.346E+02 0.262E+02 0.918E+01 0.123E-02 0.758E-03 0.384E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.728E+01 -.202E-02 -.110E-03 -.149E-02 -.113E+02 -.169E+02 0.201E+03 -.893E+00 0.108E+02 -.237E+03 0.122E+02 0.602E+01 0.363E+02 0.136E-02 -.818E-03 0.640E-04 0.200E+02 0.291E+02 0.602E+03 -.111E+02 -.404E+02 -.575E+03 -.882E+01 0.113E+02 -.269E+02 0.798E-03 -.821E-03 -.240E-02 -.113E+02 -.169E+02 0.201E+03 -.893E+00 0.108E+02 -.237E+03 0.122E+02 0.602E+01 0.363E+02 0.136E-02 -.818E-03 0.640E-04 0.200E+02 0.291E+02 0.602E+03 -.111E+02 -.404E+02 -.575E+03 -.882E+01 0.113E+02 -.269E+02 0.798E-03 -.821E-03 -.240E-02 -.329E+02 0.402E+02 0.938E+02 0.680E+02 -.520E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.115E-02 -.213E-02 0.136E-02 0.476E+02 -.547E+02 0.748E+03 -.716E+02 0.632E+02 -.738E+03 0.241E+02 -.847E+01 -.101E+02 0.750E-03 0.152E-02 -.169E-02 -.329E+02 0.402E+02 0.938E+02 0.680E+02 -.520E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.115E-02 -.213E-02 0.136E-02 0.476E+02 -.547E+02 0.748E+03 -.716E+02 0.632E+02 -.738E+03 0.241E+02 -.847E+01 -.101E+02 0.750E-03 0.152E-02 -.169E-02 0.531E+02 -.285E+02 0.178E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.194E-02 0.173E-02 -.517E-03 -.566E+02 -.111E+02 0.512E+03 0.423E+02 -.215E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.162E-02 0.550E-03 -.121E-02 0.531E+02 -.285E+02 0.178E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.194E-02 0.173E-02 -.517E-03 -.566E+02 -.111E+02 0.512E+03 0.423E+02 -.215E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.162E-02 0.550E-03 -.121E-02 0.197E+01 -.677E+01 -.766E+03 -.195E+02 0.855E+01 0.794E+03 0.176E+02 -.176E+01 -.281E+02 -.174E-02 0.171E-02 0.734E-03 0.362E+02 0.486E+01 -.109E+04 -.573E+02 0.107E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.183E-02 -.266E-02 -.339E-02 0.197E+01 -.677E+01 -.766E+03 -.195E+02 0.855E+01 0.794E+03 0.176E+02 -.176E+01 -.281E+02 -.174E-02 0.171E-02 0.734E-03 0.362E+02 0.486E+01 -.109E+04 -.573E+02 0.107E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.183E-02 -.266E-02 -.339E-02 0.129E+01 -.916E-01 -.777E+03 0.158E+02 0.272E+01 0.804E+03 -.171E+02 -.263E+01 -.266E+02 -.578E-03 0.635E-03 -.216E-03 -.344E+02 0.968E+01 -.108E+04 0.560E+02 0.808E+01 0.111E+04 -.216E+02 -.178E+02 -.267E+02 -.736E-03 0.403E-03 -.202E-02 0.129E+01 -.916E-01 -.777E+03 0.158E+02 0.272E+01 0.804E+03 -.171E+02 -.263E+01 -.266E+02 -.578E-03 0.635E-03 -.216E-03 -.344E+02 0.968E+01 -.108E+04 0.560E+02 0.808E+01 0.111E+04 -.216E+02 -.178E+02 -.267E+02 -.736E-03 0.403E-03 -.202E-02 -.373E+02 -.213E+02 -.111E+04 0.672E+02 0.189E+02 0.108E+04 -.299E+02 0.234E+01 0.294E+02 -.445E-02 0.310E-02 -.621E-02 0.434E+01 -.729E+01 -.396E+03 -.302E+01 0.223E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 -.123E-02 -.951E-04 0.362E-02 -.373E+02 -.213E+02 -.111E+04 0.672E+02 0.189E+02 0.108E+04 -.299E+02 0.234E+01 0.294E+02 -.445E-02 0.310E-02 -.621E-02 0.434E+01 -.729E+01 -.396E+03 -.302E+01 0.223E+02 0.421E+03 -.131E+01 -.151E+02 -.250E+02 -.123E-02 -.951E-04 0.362E-02 0.131E+02 -.532E+02 -.234E+02 -.152E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 -.133E-04 0.126E-03 0.481E-03 0.196E+01 0.126E+02 0.173E+03 -.205E+00 -.155E+02 -.178E+03 -.177E+01 0.289E+01 0.441E+01 0.227E-03 -.673E-03 -.123E-02 0.131E+02 -.532E+02 -.234E+02 -.152E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 -.133E-04 0.126E-03 0.481E-03 0.196E+01 0.126E+02 0.173E+03 -.205E+00 -.155E+02 -.178E+03 -.177E+01 0.289E+01 0.441E+01 0.227E-03 -.673E-03 -.123E-02 -.476E+02 0.294E+02 -.793E+01 0.536E+02 -.337E+02 0.116E+02 -.597E+01 0.434E+01 -.363E+01 -.377E-04 -.447E-04 0.173E-03 0.414E+02 -.241E+02 0.139E+03 -.469E+02 0.292E+02 -.142E+03 0.539E+01 -.510E+01 0.246E+01 -.211E-03 -.446E-04 -.410E-03 -.476E+02 0.294E+02 -.793E+01 0.536E+02 -.337E+02 0.116E+02 -.597E+01 0.434E+01 -.363E+01 -.377E-04 -.447E-04 0.173E-03 0.414E+02 -.241E+02 0.139E+03 -.469E+02 0.292E+02 -.142E+03 0.539E+01 -.510E+01 0.246E+01 -.211E-03 -.446E-04 -.410E-03 0.566E+02 0.486E+02 0.622E+02 -.626E+02 -.534E+02 -.656E+02 0.593E+01 0.477E+01 0.336E+01 0.146E-03 0.148E-04 0.119E-03 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.483E+00 -.240E-03 0.352E-04 -.366E-03 0.566E+02 0.486E+02 0.622E+02 -.626E+02 -.534E+02 -.656E+02 0.593E+01 0.477E+01 0.336E+01 0.146E-03 0.148E-04 0.119E-03 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.483E+00 -.240E-03 0.352E-04 -.366E-03 0.257E+02 -.605E+02 0.210E+02 -.286E+02 0.680E+02 -.214E+02 0.281E+01 -.752E+01 0.419E+00 0.993E-05 -.758E-04 0.215E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.759E+00 0.563E+01 0.466E+01 -.242E-03 0.360E-03 -.129E-03 0.257E+02 -.605E+02 0.210E+02 -.286E+02 0.680E+02 -.214E+02 0.281E+01 -.752E+01 0.419E+00 0.993E-05 -.758E-04 0.215E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.759E+00 0.563E+01 0.466E+01 -.242E-03 0.360E-03 -.129E-03 -.694E+02 -.163E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.957E+00 0.276E+01 -.217E-03 0.207E-03 -.251E-03 -.526E+00 -.286E+01 0.159E+03 -.262E+01 0.340E+01 -.164E+03 0.317E+01 -.530E+00 0.454E+01 0.316E-03 -.263E-04 0.191E-03 -.694E+02 -.163E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.957E+00 0.276E+01 -.217E-03 0.207E-03 -.251E-03 -.526E+00 -.286E+01 0.159E+03 -.262E+01 0.340E+01 -.164E+03 0.317E+01 -.530E+00 0.454E+01 0.316E-03 -.263E-04 0.191E-03 0.291E+02 0.275E+02 0.815E+02 -.313E+02 -.314E+02 -.853E+02 0.212E+01 0.391E+01 0.377E+01 -.188E-03 0.260E-03 -.265E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.391E+01 0.162E+01 -.112E-03 -.788E-04 -.365E-03 0.291E+02 0.275E+02 0.815E+02 -.313E+02 -.314E+02 -.853E+02 0.212E+01 0.391E+01 0.377E+01 -.188E-03 0.260E-03 -.265E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.391E+01 0.162E+01 -.112E-03 -.788E-04 -.365E-03 0.260E+01 -.208E+02 -.417E+02 -.375E+01 0.251E+02 0.360E+02 0.115E+01 -.424E+01 0.566E+01 -.323E-04 0.122E-03 0.597E-03 0.165E+02 0.613E+02 -.145E+03 -.168E+02 -.684E+02 0.143E+03 0.316E+00 0.708E+01 0.273E+01 0.597E-04 -.872E-04 -.226E-03 0.260E+01 -.208E+02 -.417E+02 -.375E+01 0.251E+02 0.360E+02 0.115E+01 -.424E+01 0.566E+01 -.323E-04 0.122E-03 0.597E-03 0.165E+02 0.613E+02 -.145E+03 -.168E+02 -.684E+02 0.143E+03 0.316E+00 0.708E+01 0.273E+01 0.597E-04 -.872E-04 -.226E-03 -.486E+02 0.139E+02 -.106E+03 0.548E+02 -.179E+02 0.104E+03 -.617E+01 0.400E+01 0.139E+01 0.969E-04 0.169E-03 0.258E-03 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.141E-03 -.189E-03 -.191E-03 -.486E+02 0.139E+02 -.106E+03 0.548E+02 -.179E+02 0.104E+03 -.617E+01 0.400E+01 0.139E+01 0.969E-04 0.169E-03 0.258E-03 -.510E+02 -.211E+02 -.151E+03 0.573E+02 0.236E+02 0.148E+03 -.635E+01 -.255E+01 0.304E+01 0.141E-03 -.189E-03 -.191E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.105E+03 0.604E+01 0.403E+01 0.144E+01 -.676E-04 -.108E-03 0.314E-03 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.196E+02 0.144E+03 0.645E+01 -.231E+01 0.321E+01 0.154E-03 -.181E-04 -.166E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.194E+02 0.105E+03 0.604E+01 0.403E+01 0.144E+01 -.676E-04 -.108E-03 0.314E-03 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.196E+02 0.144E+03 0.645E+01 -.231E+01 0.321E+01 0.154E-03 -.181E-04 -.166E-03 -.299E+01 -.143E+02 -.455E+02 0.410E+01 0.181E+02 0.402E+02 -.113E+01 -.382E+01 0.534E+01 0.107E-03 0.936E-04 0.494E-03 -.136E+02 0.662E+02 -.155E+03 0.137E+02 -.737E+02 0.153E+03 -.129E+00 0.750E+01 0.202E+01 0.297E-04 0.914E-04 -.326E-03 -.299E+01 -.143E+02 -.455E+02 0.410E+01 0.181E+02 0.402E+02 -.113E+01 -.382E+01 0.534E+01 0.107E-03 0.936E-04 0.494E-03 -.136E+02 0.662E+02 -.155E+03 0.137E+02 -.737E+02 0.153E+03 -.129E+00 0.750E+01 0.202E+01 0.297E-04 0.914E-04 -.326E-03 0.497E+02 -.648E+02 -.201E+03 -.548E+02 0.714E+02 0.202E+03 0.514E+01 -.658E+01 -.105E+01 -.775E-04 -.162E-03 -.726E-03 0.389E+02 0.112E+02 -.328E+01 -.456E+02 -.128E+02 -.825E+00 0.666E+01 0.158E+01 0.407E+01 0.371E-05 -.334E-04 0.729E-03 0.497E+02 -.648E+02 -.201E+03 -.548E+02 0.714E+02 0.202E+03 0.514E+01 -.658E+01 -.105E+01 -.775E-04 -.162E-03 -.726E-03 0.389E+02 0.112E+02 -.328E+01 -.456E+02 -.128E+02 -.825E+00 0.666E+01 0.158E+01 0.407E+01 0.371E-05 -.334E-04 0.729E-03 0.793E+01 0.499E+02 -.249E+03 -.876E+01 -.553E+02 0.256E+03 0.806E+00 0.538E+01 -.647E+01 0.201E-03 -.276E-03 -.751E-03 -.334E+02 0.213E+02 -.551E+01 0.397E+02 -.239E+02 0.155E+01 -.633E+01 0.262E+01 0.392E+01 -.594E-04 -.477E-04 0.708E-03 0.793E+01 0.499E+02 -.249E+03 -.876E+01 -.553E+02 0.256E+03 0.806E+00 0.538E+01 -.647E+01 0.201E-03 -.276E-03 -.751E-03 -.334E+02 0.213E+02 -.551E+01 0.397E+02 -.239E+02 0.155E+01 -.633E+01 0.262E+01 0.392E+01 -.594E-04 -.477E-04 0.708E-03 ----------------------------------------------------------------------------------------------- 0.653E+01 0.251E+02 0.154E+03 0.384E-12 -.789E-12 -.544E-11 -.649E+01 -.252E+02 -.153E+03 -.303E-01 0.903E-02 -.156E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14895 -0.15976 15.14469 0.000378 0.012646 0.010630 3.45628 4.79053 15.14469 0.000378 0.012646 0.010630 6.89180 9.13831 21.21832 0.003637 0.013449 -0.002549 3.28656 4.18801 21.21832 0.003637 0.013449 -0.002549 3.21321 8.19790 19.00933 0.023560 0.038531 -0.033219 3.90959 1.49710 12.65669 -0.029984 0.001813 -0.020500 6.81844 3.24760 19.00933 0.023560 0.038531 -0.033219 0.30435 6.44739 12.65669 -0.029984 0.001813 -0.020500 0.84542 2.44647 18.79890 0.004605 -0.008207 0.003055 6.41416 7.37225 12.31268 0.012157 0.007554 0.001140 4.45066 7.39676 18.79890 0.004605 -0.008207 0.003055 2.80893 2.42195 12.31268 0.012157 0.007554 0.001140 3.27701 8.72258 20.49028 -0.014897 -0.002995 0.009010 4.01285 0.33026 11.81517 0.007960 -0.015859 -0.007174 6.88225 3.77229 20.49028 -0.014897 -0.002995 0.009010 0.40761 5.28056 11.81517 0.007960 -0.015859 -0.007174 3.12337 9.36682 18.16181 -0.007457 -0.035246 0.013789 3.64933 0.99327 14.12675 0.009909 -0.003537 0.036678 6.72860 4.41652 18.16181 -0.007457 -0.035246 0.013789 0.04410 5.94357 14.12675 0.009909 -0.003537 0.036678 2.03838 7.30109 18.91124 -0.003012 -0.002358 0.000177 5.20522 2.27445 12.73626 0.018480 0.006584 0.011138 5.64362 2.35079 18.91124 -0.003012 -0.002358 0.000177 1.59998 7.22474 12.73626 0.018480 0.006584 0.011138 1.17708 0.62890 16.57576 0.000497 -0.007494 0.001207 5.49478 8.75486 14.21204 0.016787 -0.005672 0.029828 4.78232 5.57920 16.57576 0.000497 -0.007494 0.001207 1.88954 3.80456 14.21204 0.016787 -0.005672 0.029828 1.90684 5.08368 16.65644 -0.009419 0.005270 -0.012819 4.94692 4.63223 13.85908 0.000368 -0.013271 -0.009461 5.51208 0.13339 16.65644 -0.009419 0.005270 -0.012819 1.34169 9.58252 13.85908 0.000368 -0.013271 -0.009461 0.58300 7.73763 15.88657 0.000094 -0.000727 0.008988 6.74576 1.87361 14.69654 0.001076 0.005386 -0.007230 4.18823 2.78733 15.88657 0.000094 -0.000727 0.008988 3.14053 6.82390 14.69654 0.001076 0.005386 -0.007230 1.22680 0.57847 20.66398 0.004555 0.011725 -0.027854 1.18738 7.86204 21.98763 -0.000592 0.007421 -0.003730 4.83204 5.52877 20.66398 0.004555 0.011725 -0.027854 4.79261 2.91175 21.98763 -0.000592 0.007421 -0.003730 1.71322 5.50805 20.71940 0.005236 -0.004607 0.027866 1.78934 2.92207 21.97089 0.000215 -0.013089 0.009818 5.31846 0.55775 20.71940 0.005236 -0.004607 0.027866 5.39457 7.87236 21.97089 0.000215 -0.013089 0.009818 3.32033 5.15974 23.13228 0.002662 -0.004197 -0.007269 3.26622 3.39800 19.37974 0.004552 -0.005242 0.004670 6.92557 0.20944 23.13228 0.002662 -0.004197 -0.007269 6.87146 8.34830 19.37974 0.004552 -0.005242 0.004670 0.93621 1.35880 17.17319 0.006818 -0.000402 -0.001367 5.83467 8.21316 13.38359 -0.001509 0.000179 -0.020437 4.54145 6.30909 17.17319 0.006818 -0.000402 -0.001367 2.22944 3.26287 13.38359 -0.001509 0.000179 -0.020437 1.88177 0.12478 17.02867 0.005124 0.003221 -0.015487 4.81847 9.40360 13.89244 -0.005122 0.002247 -0.020267 5.48701 5.07507 17.02867 0.005124 0.003221 -0.015487 1.21324 4.45331 13.89244 -0.005122 0.002247 -0.020267 1.19816 4.53993 16.26094 -0.000471 0.013036 -0.003982 5.80567 5.14172 13.91911 0.004686 0.018077 0.014088 4.80340 9.49022 16.26094 -0.000471 0.013036 -0.003982 2.20044 0.19143 13.91911 0.004686 0.018077 0.014088 1.54721 5.99911 16.59418 -0.002839 -0.013799 0.001248 5.06467 3.85880 13.23527 -0.015812 -0.009447 0.003120 5.15244 1.04882 16.59418 -0.002839 -0.013799 0.001248 1.45943 8.80909 13.23527 -0.015812 -0.009447 0.003120 1.49998 7.85146 15.54252 0.018450 -0.000636 0.004118 6.14939 1.98585 13.84386 0.015375 0.002641 0.009435 5.10521 2.90117 15.54252 0.018450 -0.000636 0.004118 2.54415 6.93615 13.84386 0.015375 0.002641 0.009435 0.23397 7.03877 15.19545 -0.003010 -0.009047 -0.005805 0.36989 2.35111 14.48904 -0.001287 -0.010368 -0.001218 3.83920 2.08848 15.19545 -0.003010 -0.009047 -0.005805 3.97513 7.30141 14.48904 -0.001287 -0.010368 -0.001218 1.07282 1.17162 19.86414 -0.001794 -0.006571 0.024586 1.15481 6.93882 21.61738 -0.009242 -0.009914 -0.001026 4.67805 6.12191 19.86414 -0.001794 -0.006571 0.024586 4.76004 1.98853 21.61738 -0.009242 -0.009914 -0.001026 2.04590 0.04555 20.46600 -0.019114 0.014532 0.018014 2.03156 8.19163 21.56942 0.002540 -0.007693 -0.014867 5.65113 4.99584 20.46600 -0.019114 0.014532 0.018014 5.63679 3.24133 21.56942 0.002540 -0.007693 -0.014867 0.90129 4.96394 20.51480 -0.000954 -0.004843 -0.002768 0.94373 3.21710 21.53650 -0.013172 0.001627 0.001939 4.50653 0.01364 20.51480 -0.000954 -0.004843 -0.002768 4.54897 8.16740 21.53650 -0.013172 0.001627 0.001939 1.87724 6.09694 19.90430 -0.003398 0.002162 -0.013561 1.80154 1.96875 21.69948 0.001576 0.011089 0.000423 5.48248 1.14664 19.90430 -0.003398 0.002162 -0.013561 5.40678 6.91904 21.69948 0.001576 0.011089 0.000423 2.71252 5.90709 23.27402 -0.010363 0.006191 -0.004254 2.44665 3.19348 18.87198 0.000821 0.002754 0.002313 6.31775 0.95680 23.27402 -0.010363 0.006191 -0.004254 6.05188 8.14378 18.87198 0.000821 0.002754 0.002313 -0.40009 -0.39422 23.88626 -0.016419 0.008052 -0.011546 0.44846 8.01523 18.88549 -0.002251 -0.000967 0.001110 3.20514 4.55608 23.88626 -0.016419 0.008052 -0.011546 4.05369 3.06493 18.88549 -0.002251 -0.000967 0.001110 ----------------------------------------------------------------------------------- total drift: 0.017711 -0.006156 0.004954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8137187546 eV energy without entropy= -504.8137187546 energy(sigma->0) = -504.81371875 d Force = 0.1149758E-02[ 0.692E-03, 0.161E-02] d Energy = 0.1152272E-02-0.251E-05 d Force =-0.1606853E+02[-0.161E+02,-0.161E+02] d Ewald =-0.1606853E+02 0.204E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001152 1 .order -0.001150 -0.001607 -0.000692 (g-gl).g = 0.325E-02 g.g = 0.369E-02 gl.gl = 0.546E-02 g(Force) = 0.369E-02 g(Stress)= 0.000E+00 ortho = 0.407E-03 gamma = 0.59542 trial = 0.40910 opt step = 0.71842 (harmonic = 0.71842) maximal distance =0.00588111 next E = -504.813978 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1314166E-02 (-0.4772124E-01) number of electron 319.9999998 magnetization augmentation part 24.2860251 magnetization free energy = -0.499472543041E+03 energy without entropy= -0.499472543041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9569708E-03 (-0.1038162E-02) number of electron 319.9999998 magnetization augmentation part 24.2861984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.499473500012E+03 energy without entropy= -0.499473500012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4868484E-04 (-0.2253888E-04) number of electron 319.9999998 magnetization augmentation part 24.2864126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 1.0475 1.7148 free energy = -0.499473451327E+03 energy without entropy= -0.499473451327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3305686E-06 (-0.1413561E-04) number of electron 319.9999998 magnetization augmentation part 24.2862914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.0085 1.0908 1.0908 free energy = -0.499473451657E+03 energy without entropy= -0.499473451657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 405( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3110981E-05 (-0.3656187E-05) number of electron 319.9999998 magnetization augmentation part 24.2862914 magnetization free energy = -0.499473454768E+03 energy without entropy= -0.499473454768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6443 2 -41.6443 3 -44.6538 4 -44.6538 5-100.1056 6 -96.0652 7-100.1056 8 -96.0652 9 -79.8692 10 -75.7189 11 -79.8692 12 -75.7189 13 -80.2147 14 -75.3363 15 -80.2147 16 -75.3363 17 -79.4324 18 -76.1993 19 -79.4324 20 -76.1993 21 -79.7937 22 -75.9816 23 -79.7937 24 -75.9816 25 -78.5432 26 -77.1284 27 -78.5432 28 -77.1284 29 -78.5153 30 -76.6556 31 -78.5153 32 -76.6556 33 -77.5721 34 -77.3158 35 -77.5721 36 -77.3158 37 -80.7863 38 -80.7559 39 -80.7863 40 -80.7559 41 -80.7470 42 -80.5982 43 -80.7470 44 -80.5982 45 -81.6442 46 -79.9127 47 -81.6442 48 -79.9127 49 -42.4958 50 -39.3809 51 -42.4958 52 -39.3809 53 -42.3014 54 -40.6012 55 -42.3014 56 -40.6012 57 -42.3286 58 -39.8821 59 -42.3286 60 -39.8821 61 -42.0509 62 -39.7935 63 -42.0509 64 -39.7935 65 -41.4045 66 -39.6677 67 -41.4045 68 -39.6677 69 -40.0407 70 -41.0540 71 -40.0407 72 -41.0540 73 -43.7751 74 -44.1911 75 -43.7751 76 -44.1911 77 -44.1403 78 -44.1589 79 -44.1403 80 -44.1589 81 -44.0934 82 -44.0808 83 -44.0934 84 -44.0808 85 -43.5252 86 -44.0809 87 -43.5252 88 -44.0809 89 -45.4684 90 -43.3116 91 -45.4684 92 -43.3116 93 -45.4739 94 -43.2549 95 -45.4739 96 -43.2549 E-fermi : -1.7197 XC(G=0): -4.2278 alpha+bet : -3.1374 Fermi energy: -1.7197309263 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5591 2.00000 2 -28.5409 2.00000 3 -26.3433 2.00000 4 -26.3329 2.00000 5 -25.7480 2.00000 6 -25.6533 2.00000 7 -25.5516 2.00000 8 -25.4700 2.00000 9 -25.4499 2.00000 10 -25.2163 2.00000 11 -25.0985 2.00000 12 -25.0500 2.00000 13 -24.6430 2.00000 14 -24.6326 2.00000 15 -24.4838 2.00000 16 -24.4618 2.00000 17 -24.4202 2.00000 18 -24.3966 2.00000 19 -24.3521 2.00000 20 -24.3372 2.00000 21 -24.1717 2.00000 22 -24.0768 2.00000 23 -23.3304 2.00000 24 -23.3029 2.00000 25 -23.2149 2.00000 26 -23.2100 2.00000 27 -22.2070 2.00000 28 -22.2069 2.00000 29 -21.8411 2.00000 30 -21.8353 2.00000 31 -21.6642 2.00000 32 -21.5836 2.00000 33 -21.3278 2.00000 34 -21.2175 2.00000 35 -20.4093 2.00000 36 -20.3450 2.00000 37 -20.3257 2.00000 38 -20.2922 2.00000 39 -20.1475 2.00000 40 -20.0781 2.00000 41 -14.8572 2.00000 42 -14.4711 2.00000 43 -14.1955 2.00000 44 -14.1713 2.00000 45 -13.8841 2.00000 46 -13.7632 2.00000 47 -13.5013 2.00000 48 -13.1719 2.00000 49 -12.9800 2.00000 50 -12.8523 2.00000 51 -12.8510 2.00000 52 -12.8479 2.00000 53 -12.6329 2.00000 54 -12.6026 2.00000 55 -12.0640 2.00000 56 -11.8703 2.00000 57 -11.8173 2.00000 58 -11.6647 2.00000 59 -11.6178 2.00000 60 -11.3368 2.00000 61 -11.3136 2.00000 62 -11.2441 2.00000 63 -11.0767 2.00000 64 -10.9373 2.00000 65 -10.8354 2.00000 66 -10.7361 2.00000 67 -10.7243 2.00000 68 -10.7096 2.00000 69 -10.6006 2.00000 70 -10.5135 2.00000 71 -10.4071 2.00000 72 -10.2872 2.00000 73 -10.2104 2.00000 74 -10.0737 2.00000 75 -10.0505 2.00000 76 -10.0491 2.00000 77 -10.0014 2.00000 78 -9.7807 2.00000 79 -9.7622 2.00000 80 -9.7531 2.00000 81 -9.7379 2.00000 82 -9.6452 2.00000 83 -9.6111 2.00000 84 -9.4929 2.00000 85 -9.1797 2.00000 86 -8.8940 2.00000 87 -8.7573 2.00000 88 -8.6882 2.00000 89 -8.5445 2.00000 90 -8.4890 2.00000 91 -8.4824 2.00000 92 -8.3779 2.00000 93 -8.3766 2.00000 94 -8.3252 2.00000 95 -8.2382 2.00000 96 -8.2173 2.00000 97 -8.1196 2.00000 98 -8.1150 2.00000 99 -8.0026 2.00000 100 -7.9888 2.00000 101 -7.9339 2.00000 102 -7.9330 2.00000 103 -7.9209 2.00000 104 -7.8701 2.00000 105 -7.8536 2.00000 106 -7.8422 2.00000 107 -7.7801 2.00000 108 -7.7636 2.00000 109 -7.7432 2.00000 110 -7.5552 2.00000 111 -7.5495 2.00000 112 -7.5127 2.00000 113 -7.4932 2.00000 114 -7.3335 2.00000 115 -7.1810 2.00000 116 -6.9781 2.00000 117 -6.8147 2.00000 118 -6.8076 2.00000 119 -6.7970 2.00000 120 -6.7631 2.00000 121 -6.7222 2.00000 122 -6.6882 2.00000 123 -6.5327 2.00000 124 -6.5202 2.00000 125 -6.3590 2.00000 126 -6.3427 2.00000 127 -6.2634 2.00000 128 -6.2549 2.00000 129 -6.2049 2.00000 130 -6.0842 2.00000 131 -6.0591 2.00000 132 -6.0027 2.00000 133 -5.4063 2.00000 134 -5.3638 2.00000 135 -5.3580 2.00000 136 -5.2450 2.00000 137 -5.0963 2.00000 138 -5.0326 2.00000 139 -4.8926 2.00000 140 -4.7789 2.00000 141 -4.5414 2.00000 142 -4.5187 2.00000 143 -4.4686 2.00000 144 -4.3107 2.00000 145 -4.2960 2.00000 146 -4.1999 2.00000 147 -3.9582 2.00000 148 -3.9362 2.00000 149 -3.8350 2.00000 150 -3.8299 2.00000 151 -3.7322 2.00000 152 -3.7125 2.00000 153 -3.5657 2.00000 154 -3.4483 2.00000 155 -2.4946 2.00000 156 -2.4385 2.00000 157 -2.2793 2.00000 158 -2.1746 2.00000 159 -1.9769 2.00000 160 -1.9536 2.00000 161 -1.4789 0.00000 162 -0.2426 0.00000 163 0.0138 0.00000 164 0.4086 0.00000 165 1.0155 0.00000 166 1.2522 0.00000 167 1.5921 0.00000 168 1.8355 0.00000 169 1.9533 0.00000 170 1.9828 0.00000 171 2.0123 0.00000 172 2.3002 0.00000 173 2.4609 0.00000 174 2.4688 0.00000 175 2.6667 0.00000 176 2.7529 0.00000 177 2.8831 0.00000 178 2.9214 0.00000 179 2.9563 0.00000 180 3.0031 0.00000 181 3.0221 0.00000 182 3.1709 0.00000 183 3.2389 0.00000 184 3.3048 0.00000 185 3.4415 0.00000 186 3.4645 0.00000 187 3.5041 0.00000 188 3.7124 0.00000 189 3.7390 0.00000 190 3.7846 0.00000 191 3.8287 0.00000 192 3.9371 0.00000 193 4.1045 0.00000 194 4.1239 0.00000 195 4.1465 0.00000 196 4.2033 0.00000 197 4.2435 0.00000 198 4.4576 0.00000 199 4.4799 0.00000 200 4.5475 0.00000 201 4.7364 0.00000 202 5.0126 0.00000 203 5.0322 0.00000 204 5.0581 0.00000 205 5.1474 0.00000 206 5.2190 0.00000 207 5.2201 0.00000 208 5.2957 0.00000 209 5.3249 0.00000 210 5.3621 0.00000 211 5.4399 0.00000 212 5.4978 0.00000 213 5.5189 0.00000 214 5.5626 0.00000 215 5.6349 0.00000 216 5.6634 0.00000 217 5.7397 0.00000 218 5.7882 0.00000 219 5.7934 0.00000 220 5.8342 0.00000 221 5.8583 0.00000 222 5.9457 0.00000 223 5.9785 0.00000 224 6.0519 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5524 2.00000 2 -28.5433 2.00000 3 -26.3402 2.00000 4 -26.3350 2.00000 5 -25.7298 2.00000 6 -25.6846 2.00000 7 -25.5277 2.00000 8 -25.4887 2.00000 9 -25.4026 2.00000 10 -25.2866 2.00000 11 -25.0912 2.00000 12 -25.0678 2.00000 13 -24.6985 2.00000 14 -24.6849 2.00000 15 -24.4775 2.00000 16 -24.4665 2.00000 17 -24.4592 2.00000 18 -24.4440 2.00000 19 -24.2418 2.00000 20 -24.2137 2.00000 21 -24.1507 2.00000 22 -24.0791 2.00000 23 -23.3261 2.00000 24 -23.3125 2.00000 25 -23.2121 2.00000 26 -23.2100 2.00000 27 -22.2039 2.00000 28 -22.2036 2.00000 29 -21.8742 2.00000 30 -21.8736 2.00000 31 -21.6160 2.00000 32 -21.5759 2.00000 33 -21.2911 2.00000 34 -21.2389 2.00000 35 -20.3902 2.00000 36 -20.3520 2.00000 37 -20.3289 2.00000 38 -20.3182 2.00000 39 -20.1251 2.00000 40 -20.0904 2.00000 41 -14.8300 2.00000 42 -14.6567 2.00000 43 -14.1898 2.00000 44 -14.1770 2.00000 45 -13.8901 2.00000 46 -13.8149 2.00000 47 -13.3614 2.00000 48 -13.2849 2.00000 49 -13.1097 2.00000 50 -13.0663 2.00000 51 -12.8110 2.00000 52 -12.7867 2.00000 53 -12.5930 2.00000 54 -12.5331 2.00000 55 -11.9869 2.00000 56 -11.9475 2.00000 57 -11.6208 2.00000 58 -11.5399 2.00000 59 -11.5259 2.00000 60 -11.2958 2.00000 61 -11.2730 2.00000 62 -11.2723 2.00000 63 -11.0187 2.00000 64 -10.9338 2.00000 65 -10.8396 2.00000 66 -10.7995 2.00000 67 -10.7694 2.00000 68 -10.6584 2.00000 69 -10.5721 2.00000 70 -10.5025 2.00000 71 -10.3127 2.00000 72 -10.2543 2.00000 73 -10.1363 2.00000 74 -10.1120 2.00000 75 -10.0732 2.00000 76 -10.0198 2.00000 77 -9.9927 2.00000 78 -9.9919 2.00000 79 -9.7538 2.00000 80 -9.7508 2.00000 81 -9.7151 2.00000 82 -9.6097 2.00000 83 -9.5558 2.00000 84 -9.4579 2.00000 85 -9.1413 2.00000 86 -8.9059 2.00000 87 -8.8312 2.00000 88 -8.7219 2.00000 89 -8.5939 2.00000 90 -8.5545 2.00000 91 -8.3938 2.00000 92 -8.3696 2.00000 93 -8.3371 2.00000 94 -8.3072 2.00000 95 -8.2385 2.00000 96 -8.1783 2.00000 97 -8.1338 2.00000 98 -8.1259 2.00000 99 -8.0791 2.00000 100 -8.0517 2.00000 101 -8.0358 2.00000 102 -7.9950 2.00000 103 -7.9633 2.00000 104 -7.8574 2.00000 105 -7.8395 2.00000 106 -7.7836 2.00000 107 -7.7803 2.00000 108 -7.7258 2.00000 109 -7.6769 2.00000 110 -7.5691 2.00000 111 -7.5353 2.00000 112 -7.5319 2.00000 113 -7.4877 2.00000 114 -7.4872 2.00000 115 -7.1099 2.00000 116 -7.0600 2.00000 117 -6.8412 2.00000 118 -6.8378 2.00000 119 -6.7623 2.00000 120 -6.7333 2.00000 121 -6.7242 2.00000 122 -6.6878 2.00000 123 -6.4472 2.00000 124 -6.4429 2.00000 125 -6.3699 2.00000 126 -6.3570 2.00000 127 -6.3036 2.00000 128 -6.2291 2.00000 129 -6.2034 2.00000 130 -6.1827 2.00000 131 -6.1106 2.00000 132 -6.0900 2.00000 133 -5.4375 2.00000 134 -5.4087 2.00000 135 -5.3298 2.00000 136 -5.2538 2.00000 137 -5.0655 2.00000 138 -5.0292 2.00000 139 -4.8662 2.00000 140 -4.8198 2.00000 141 -4.5368 2.00000 142 -4.5326 2.00000 143 -4.4038 2.00000 144 -4.3401 2.00000 145 -4.3049 2.00000 146 -4.2717 2.00000 147 -3.9729 2.00000 148 -3.9663 2.00000 149 -3.8162 2.00000 150 -3.7977 2.00000 151 -3.7356 2.00000 152 -3.7344 2.00000 153 -3.5261 2.00000 154 -3.4673 2.00000 155 -2.4675 2.00000 156 -2.4410 2.00000 157 -2.2501 2.00000 158 -2.1983 2.00000 159 -1.9778 2.00000 160 -1.9666 2.00000 161 -1.1264 0.00000 162 -0.4122 0.00000 163 0.3546 0.00000 164 0.5393 0.00000 165 0.7224 0.00000 166 1.2318 0.00000 167 1.4562 0.00000 168 1.6879 0.00000 169 1.8521 0.00000 170 1.8778 0.00000 171 2.1753 0.00000 172 2.3504 0.00000 173 2.4688 0.00000 174 2.4837 0.00000 175 2.5804 0.00000 176 2.7094 0.00000 177 2.8291 0.00000 178 2.8825 0.00000 179 3.0608 0.00000 180 3.0823 0.00000 181 3.1076 0.00000 182 3.1630 0.00000 183 3.3013 0.00000 184 3.3741 0.00000 185 3.3999 0.00000 186 3.4670 0.00000 187 3.5244 0.00000 188 3.5914 0.00000 189 3.7837 0.00000 190 3.8382 0.00000 191 3.9296 0.00000 192 4.0049 0.00000 193 4.2128 0.00000 194 4.2598 0.00000 195 4.3321 0.00000 196 4.3616 0.00000 197 4.3808 0.00000 198 4.5150 0.00000 199 4.5980 0.00000 200 4.6272 0.00000 201 4.7692 0.00000 202 4.7977 0.00000 203 4.8735 0.00000 204 5.0033 0.00000 205 5.0371 0.00000 206 5.0956 0.00000 207 5.1317 0.00000 208 5.2311 0.00000 209 5.2720 0.00000 210 5.3756 0.00000 211 5.4193 0.00000 212 5.4304 0.00000 213 5.5538 0.00000 214 5.5690 0.00000 215 5.6485 0.00000 216 5.6723 0.00000 217 5.7371 0.00000 218 5.7692 0.00000 219 5.8060 0.00000 220 5.8201 0.00000 221 5.8953 0.00000 222 5.9199 0.00000 223 6.0231 0.00000 224 6.0353 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5500 2.00000 2 -28.5500 2.00000 3 -26.3380 2.00000 4 -26.3380 2.00000 5 -25.6960 2.00000 6 -25.6960 2.00000 7 -25.5674 2.00000 8 -25.5674 2.00000 9 -25.2516 2.00000 10 -25.2516 2.00000 11 -25.1095 2.00000 12 -25.1095 2.00000 13 -24.6358 2.00000 14 -24.6358 2.00000 15 -24.4729 2.00000 16 -24.4729 2.00000 17 -24.4082 2.00000 18 -24.4082 2.00000 19 -24.3442 2.00000 20 -24.3442 2.00000 21 -24.1209 2.00000 22 -24.1209 2.00000 23 -23.3173 2.00000 24 -23.3173 2.00000 25 -23.2124 2.00000 26 -23.2124 2.00000 27 -22.2070 2.00000 28 -22.2070 2.00000 29 -21.8394 2.00000 30 -21.8394 2.00000 31 -21.6222 2.00000 32 -21.6222 2.00000 33 -21.2766 2.00000 34 -21.2766 2.00000 35 -20.3733 2.00000 36 -20.3733 2.00000 37 -20.3077 2.00000 38 -20.3077 2.00000 39 -20.1142 2.00000 40 -20.1142 2.00000 41 -14.7148 2.00000 42 -14.7148 2.00000 43 -14.1827 2.00000 44 -14.1827 2.00000 45 -13.6540 2.00000 46 -13.6540 2.00000 47 -13.4727 2.00000 48 -13.4727 2.00000 49 -12.9328 2.00000 50 -12.9328 2.00000 51 -12.8266 2.00000 52 -12.8266 2.00000 53 -12.6613 2.00000 54 -12.6613 2.00000 55 -11.9272 2.00000 56 -11.9272 2.00000 57 -11.6800 2.00000 58 -11.6800 2.00000 59 -11.5060 2.00000 60 -11.5060 2.00000 61 -11.3018 2.00000 62 -11.3018 2.00000 63 -10.9761 2.00000 64 -10.9761 2.00000 65 -10.8128 2.00000 66 -10.8128 2.00000 67 -10.7628 2.00000 68 -10.7628 2.00000 69 -10.5733 2.00000 70 -10.5733 2.00000 71 -10.3325 2.00000 72 -10.3325 2.00000 73 -10.1220 2.00000 74 -10.1220 2.00000 75 -10.0409 2.00000 76 -10.0409 2.00000 77 -9.8602 2.00000 78 -9.8602 2.00000 79 -9.7533 2.00000 80 -9.7533 2.00000 81 -9.6952 2.00000 82 -9.6952 2.00000 83 -9.5823 2.00000 84 -9.5823 2.00000 85 -9.0045 2.00000 86 -9.0045 2.00000 87 -8.7154 2.00000 88 -8.7154 2.00000 89 -8.5233 2.00000 90 -8.5233 2.00000 91 -8.4665 2.00000 92 -8.4665 2.00000 93 -8.3334 2.00000 94 -8.3334 2.00000 95 -8.1903 2.00000 96 -8.1903 2.00000 97 -8.1364 2.00000 98 -8.1364 2.00000 99 -8.0419 2.00000 100 -8.0419 2.00000 101 -7.9821 2.00000 102 -7.9821 2.00000 103 -7.8753 2.00000 104 -7.8753 2.00000 105 -7.7858 2.00000 106 -7.7858 2.00000 107 -7.7506 2.00000 108 -7.7506 2.00000 109 -7.6001 2.00000 110 -7.6001 2.00000 111 -7.5193 2.00000 112 -7.5193 2.00000 113 -7.4841 2.00000 114 -7.4841 2.00000 115 -7.1273 2.00000 116 -7.1273 2.00000 117 -6.8925 2.00000 118 -6.8925 2.00000 119 -6.7271 2.00000 120 -6.7271 2.00000 121 -6.7116 2.00000 122 -6.7116 2.00000 123 -6.4669 2.00000 124 -6.4669 2.00000 125 -6.3378 2.00000 126 -6.3378 2.00000 127 -6.2343 2.00000 128 -6.2343 2.00000 129 -6.1835 2.00000 130 -6.1835 2.00000 131 -6.0365 2.00000 132 -6.0365 2.00000 133 -5.3644 2.00000 134 -5.3644 2.00000 135 -5.2976 2.00000 136 -5.2976 2.00000 137 -5.0733 2.00000 138 -5.0733 2.00000 139 -4.8289 2.00000 140 -4.8289 2.00000 141 -4.5185 2.00000 142 -4.5185 2.00000 143 -4.3633 2.00000 144 -4.3633 2.00000 145 -4.2984 2.00000 146 -4.2984 2.00000 147 -3.9612 2.00000 148 -3.9612 2.00000 149 -3.8000 2.00000 150 -3.8000 2.00000 151 -3.7550 2.00000 152 -3.7550 2.00000 153 -3.5003 2.00000 154 -3.5003 2.00000 155 -2.4589 2.00000 156 -2.4589 2.00000 157 -2.2267 2.00000 158 -2.2267 2.00000 159 -1.9702 2.00000 160 -1.9702 2.00000 161 -1.0458 0.00000 162 -1.0458 0.00000 163 0.4125 0.00000 164 0.4125 0.00000 165 1.2435 0.00000 166 1.2435 0.00000 167 1.5865 0.00000 168 1.5865 0.00000 169 1.9630 0.00000 170 1.9630 0.00000 171 2.1903 0.00000 172 2.1903 0.00000 173 2.5021 0.00000 174 2.5021 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.8893 0.00000 178 2.8893 0.00000 179 2.9815 0.00000 180 2.9815 0.00000 181 3.1023 0.00000 182 3.1023 0.00000 183 3.2148 0.00000 184 3.2148 0.00000 185 3.4668 0.00000 186 3.4668 0.00000 187 3.5809 0.00000 188 3.5809 0.00000 189 3.6654 0.00000 190 3.6654 0.00000 191 3.9032 0.00000 192 3.9032 0.00000 193 4.2698 0.00000 194 4.2698 0.00000 195 4.3616 0.00000 196 4.3616 0.00000 197 4.4881 0.00000 198 4.4881 0.00000 199 4.6151 0.00000 200 4.6151 0.00000 201 4.8121 0.00000 202 4.8121 0.00000 203 4.9228 0.00000 204 4.9228 0.00000 205 4.9954 0.00000 206 4.9954 0.00000 207 5.2100 0.00000 208 5.2100 0.00000 209 5.2624 0.00000 210 5.2624 0.00000 211 5.4560 0.00000 212 5.4560 0.00000 213 5.5066 0.00000 214 5.5066 0.00000 215 5.6074 0.00000 216 5.6074 0.00000 217 5.7366 0.00000 218 5.7366 0.00000 219 5.8640 0.00000 220 5.8640 0.00000 221 5.9196 0.00000 222 5.9196 0.00000 223 5.9961 0.00000 224 5.9961 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5479 2.00000 2 -28.5478 2.00000 3 -26.3387 2.00000 4 -26.3363 2.00000 5 -25.6900 2.00000 6 -25.6781 2.00000 7 -25.5921 2.00000 8 -25.5810 2.00000 9 -25.2477 2.00000 10 -25.2279 2.00000 11 -25.1344 2.00000 12 -25.1227 2.00000 13 -24.7045 2.00000 14 -24.6983 2.00000 15 -24.4728 2.00000 16 -24.4713 2.00000 17 -24.4554 2.00000 18 -24.4408 2.00000 19 -24.2312 2.00000 20 -24.2267 2.00000 21 -24.1124 2.00000 22 -24.1078 2.00000 23 -23.3256 2.00000 24 -23.3123 2.00000 25 -23.2120 2.00000 26 -23.2111 2.00000 27 -22.2054 2.00000 28 -22.2022 2.00000 29 -21.8823 2.00000 30 -21.8712 2.00000 31 -21.6058 2.00000 32 -21.5733 2.00000 33 -21.2949 2.00000 34 -21.2420 2.00000 35 -20.3901 2.00000 36 -20.3582 2.00000 37 -20.3223 2.00000 38 -20.3194 2.00000 39 -20.1296 2.00000 40 -20.0852 2.00000 41 -14.7788 2.00000 42 -14.7435 2.00000 43 -14.1899 2.00000 44 -14.1753 2.00000 45 -13.7705 2.00000 46 -13.7500 2.00000 47 -13.4357 2.00000 48 -13.3929 2.00000 49 -13.1125 2.00000 50 -13.0757 2.00000 51 -12.8323 2.00000 52 -12.7886 2.00000 53 -12.5676 2.00000 54 -12.5662 2.00000 55 -11.8746 2.00000 56 -11.7977 2.00000 57 -11.7038 2.00000 58 -11.6825 2.00000 59 -11.4757 2.00000 60 -11.3377 2.00000 61 -11.3251 2.00000 62 -11.1756 2.00000 63 -11.0097 2.00000 64 -10.9365 2.00000 65 -10.8433 2.00000 66 -10.8283 2.00000 67 -10.7855 2.00000 68 -10.6811 2.00000 69 -10.6117 2.00000 70 -10.4388 2.00000 71 -10.2834 2.00000 72 -10.2388 2.00000 73 -10.1156 2.00000 74 -10.1143 2.00000 75 -10.0655 2.00000 76 -10.0098 2.00000 77 -10.0023 2.00000 78 -9.9776 2.00000 79 -9.7245 2.00000 80 -9.7089 2.00000 81 -9.7053 2.00000 82 -9.6802 2.00000 83 -9.5430 2.00000 84 -9.5343 2.00000 85 -9.0910 2.00000 86 -9.0393 2.00000 87 -8.7665 2.00000 88 -8.7605 2.00000 89 -8.6345 2.00000 90 -8.5598 2.00000 91 -8.3948 2.00000 92 -8.3668 2.00000 93 -8.3125 2.00000 94 -8.3068 2.00000 95 -8.2108 2.00000 96 -8.2023 2.00000 97 -8.1376 2.00000 98 -8.1279 2.00000 99 -8.1133 2.00000 100 -8.0746 2.00000 101 -8.0092 2.00000 102 -7.9947 2.00000 103 -7.9040 2.00000 104 -7.8740 2.00000 105 -7.7991 2.00000 106 -7.7854 2.00000 107 -7.6937 2.00000 108 -7.6776 2.00000 109 -7.6248 2.00000 110 -7.5985 2.00000 111 -7.5797 2.00000 112 -7.5065 2.00000 113 -7.4889 2.00000 114 -7.4449 2.00000 115 -7.2110 2.00000 116 -7.0662 2.00000 117 -7.0013 2.00000 118 -6.7836 2.00000 119 -6.7648 2.00000 120 -6.7381 2.00000 121 -6.7156 2.00000 122 -6.6647 2.00000 123 -6.4857 2.00000 124 -6.4072 2.00000 125 -6.3846 2.00000 126 -6.3069 2.00000 127 -6.2994 2.00000 128 -6.2470 2.00000 129 -6.2040 2.00000 130 -6.1991 2.00000 131 -6.0967 2.00000 132 -6.0954 2.00000 133 -5.4682 2.00000 134 -5.3761 2.00000 135 -5.3157 2.00000 136 -5.2333 2.00000 137 -5.0602 2.00000 138 -5.0232 2.00000 139 -4.8773 2.00000 140 -4.8485 2.00000 141 -4.5625 2.00000 142 -4.4651 2.00000 143 -4.4319 2.00000 144 -4.3608 2.00000 145 -4.2882 2.00000 146 -4.2707 2.00000 147 -3.9695 2.00000 148 -3.9605 2.00000 149 -3.8477 2.00000 150 -3.7739 2.00000 151 -3.7504 2.00000 152 -3.7431 2.00000 153 -3.5074 2.00000 154 -3.4688 2.00000 155 -2.4773 2.00000 156 -2.4394 2.00000 157 -2.2613 2.00000 158 -2.1824 2.00000 159 -1.9805 2.00000 160 -1.9596 2.00000 161 -0.8304 0.00000 162 -0.7328 0.00000 163 0.2700 0.00000 164 0.3128 0.00000 165 1.0023 0.00000 166 1.0578 0.00000 167 1.5253 0.00000 168 1.7068 0.00000 169 2.0591 0.00000 170 2.1002 0.00000 171 2.2742 0.00000 172 2.2794 0.00000 173 2.4327 0.00000 174 2.5662 0.00000 175 2.6798 0.00000 176 2.6945 0.00000 177 2.7994 0.00000 178 2.9183 0.00000 179 3.0295 0.00000 180 3.1092 0.00000 181 3.1286 0.00000 182 3.1602 0.00000 183 3.2621 0.00000 184 3.2670 0.00000 185 3.3392 0.00000 186 3.4593 0.00000 187 3.5430 0.00000 188 3.5781 0.00000 189 3.6745 0.00000 190 3.6966 0.00000 191 3.9261 0.00000 192 3.9393 0.00000 193 4.1534 0.00000 194 4.1540 0.00000 195 4.3006 0.00000 196 4.3993 0.00000 197 4.5084 0.00000 198 4.5203 0.00000 199 4.6687 0.00000 200 4.6719 0.00000 201 4.7927 0.00000 202 4.8374 0.00000 203 4.8481 0.00000 204 4.9572 0.00000 205 4.9602 0.00000 206 5.0008 0.00000 207 5.0663 0.00000 208 5.1738 0.00000 209 5.2152 0.00000 210 5.3372 0.00000 211 5.4039 0.00000 212 5.4612 0.00000 213 5.5792 0.00000 214 5.6025 0.00000 215 5.6437 0.00000 216 5.6470 0.00000 217 5.6833 0.00000 218 5.7017 0.00000 219 5.7589 0.00000 220 5.8372 0.00000 221 5.8624 0.00000 222 5.9002 0.00000 223 5.9306 0.00000 224 5.9890 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.042 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.021 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.000 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288954 Edisp (eV): -5.34050 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79393.89766 79823.80815-86345.36070 -389.94963 374.15320 327.83104 Hartree 84180.62896 84511.57996-78572.48957 -206.98057 180.87140 192.46319 E(xc) -1470.78455 -1470.09222 -1473.66957 -0.94388 1.02461 0.89445 Local ************************160554.97563 562.96430 -516.29756 -493.34388 n-local -843.10886 -834.95991 -857.15696 -2.46052 0.71983 0.99885 augment 207.66061 208.35779 219.78184 2.17629 -2.52166 -1.64520 Kinetic 6077.08452 6073.20465 6264.00427 35.73585 -37.65730 -27.95178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77804 -6.61265 -5.92367 0.10477 -0.07833 -0.00639 ------------------------------------------------------------------------------------- Total 3.55567 0.35068 -3.10010 0.64661 0.21419 -0.75973 in kB 3.06926 0.30271 -2.67601 0.55816 0.18489 -0.65580 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+01 0.289E+00 0.147E+03 -.286E+01 0.551E-01 -.148E+03 -.743E+00 -.340E+00 0.142E+01 0.122E-03 -.833E-04 -.506E-03 0.360E+01 0.289E+00 0.147E+03 -.286E+01 0.551E-01 -.148E+03 -.743E+00 -.340E+00 0.142E+01 0.122E-03 -.833E-04 -.506E-03 -.119E+01 0.837E+00 -.282E+03 0.975E+00 -.148E+01 0.281E+03 0.230E+00 0.669E+00 0.110E+01 -.184E-03 -.406E-04 -.202E-03 -.119E+01 0.837E+00 -.282E+03 0.975E+00 -.148E+01 0.281E+03 0.230E+00 0.669E+00 0.110E+01 -.184E-03 -.406E-04 -.202E-03 -.684E+01 -.548E+01 -.292E+03 0.570E+01 0.702E+01 0.286E+03 0.114E+01 -.146E+01 0.582E+01 0.207E-03 -.835E-03 0.346E-02 0.381E+01 0.293E+01 0.995E+03 -.501E+01 -.584E+01 -.100E+04 0.116E+01 0.291E+01 0.591E+01 -.328E-02 0.122E-02 -.253E-02 -.684E+01 -.548E+01 -.292E+03 0.570E+01 0.702E+01 0.286E+03 0.114E+01 -.146E+01 0.582E+01 0.207E-03 -.835E-03 0.346E-02 0.381E+01 0.293E+01 0.995E+03 -.501E+01 -.584E+01 -.100E+04 0.116E+01 0.291E+01 0.591E+01 -.328E-02 0.122E-02 -.253E-02 -.187E+03 0.113E+03 -.187E+03 0.223E+03 -.136E+03 0.177E+03 -.357E+02 0.223E+02 0.958E+01 -.311E-03 -.115E-03 0.388E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.196E+02 -.452E-02 0.230E-02 -.218E-02 -.187E+03 0.113E+03 -.187E+03 0.223E+03 -.136E+03 0.177E+03 -.357E+02 0.223E+02 0.958E+01 -.311E-03 -.115E-03 0.388E-02 0.212E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.196E+02 -.452E-02 0.230E-02 -.218E-02 -.964E+01 -.848E+02 -.871E+03 0.109E+02 0.951E+02 0.901E+03 -.130E+01 -.103E+02 -.307E+02 0.315E-03 -.341E-03 0.159E-02 -.185E+02 0.235E+03 0.125E+04 0.222E+02 -.277E+03 -.129E+04 -.366E+01 0.423E+02 0.326E+02 -.556E-03 -.755E-03 -.130E-02 -.964E+01 -.848E+02 -.871E+03 0.109E+02 0.951E+02 0.901E+03 -.130E+01 -.103E+02 -.307E+02 0.315E-03 -.341E-03 0.159E-02 -.185E+02 0.235E+03 0.125E+04 0.222E+02 -.277E+03 -.129E+04 -.366E+01 0.423E+02 0.326E+02 -.556E-03 -.755E-03 -.130E-02 -.403E+00 -.207E+03 0.242E+02 0.113E-01 0.248E+03 -.540E+02 0.388E+00 -.414E+02 0.298E+02 -.233E-03 -.165E-03 0.271E-02 0.624E+02 0.997E+02 0.477E+03 -.676E+02 -.113E+03 -.448E+03 0.527E+01 0.134E+02 -.297E+02 -.119E-02 -.258E-03 -.206E-02 -.403E+00 -.207E+03 0.242E+02 0.113E-01 0.248E+03 -.540E+02 0.388E+00 -.414E+02 0.298E+02 -.233E-03 -.165E-03 0.271E-02 0.624E+02 0.997E+02 0.477E+03 -.676E+02 -.113E+03 -.448E+03 0.527E+01 0.134E+02 -.297E+02 -.119E-02 -.258E-03 -.206E-02 0.177E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.347E+02 0.262E+02 0.921E+01 0.846E-03 0.402E-03 0.359E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 -.163E-02 0.181E-03 -.150E-02 0.177E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.214E+03 0.347E+02 0.262E+02 0.921E+01 0.846E-03 0.402E-03 0.359E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 -.163E-02 0.181E-03 -.150E-02 -.113E+02 -.169E+02 0.201E+03 -.859E+00 0.109E+02 -.237E+03 0.122E+02 0.603E+01 0.363E+02 0.914E-03 -.512E-03 0.491E-04 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.886E+01 0.113E+02 -.269E+02 0.410E-03 -.752E-03 -.235E-02 -.113E+02 -.169E+02 0.201E+03 -.859E+00 0.109E+02 -.237E+03 0.122E+02 0.603E+01 0.363E+02 0.914E-03 -.512E-03 0.491E-04 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.886E+01 0.113E+02 -.269E+02 0.410E-03 -.752E-03 -.235E-02 -.328E+02 0.402E+02 0.938E+02 0.678E+02 -.521E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.674E-03 -.139E-02 0.102E-02 0.476E+02 -.546E+02 0.749E+03 -.716E+02 0.631E+02 -.739E+03 0.241E+02 -.848E+01 -.100E+02 0.567E-03 0.101E-02 -.173E-02 -.328E+02 0.402E+02 0.938E+02 0.678E+02 -.521E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.674E-03 -.139E-02 0.102E-02 0.476E+02 -.546E+02 0.749E+03 -.716E+02 0.631E+02 -.739E+03 0.241E+02 -.848E+01 -.100E+02 0.567E-03 0.101E-02 -.173E-02 0.532E+02 -.285E+02 0.178E+03 -.745E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.110E-02 0.116E-02 -.725E-03 -.565E+02 -.112E+02 0.512E+03 0.422E+02 -.206E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.108E-02 0.451E-03 -.158E-02 0.532E+02 -.285E+02 0.178E+03 -.745E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.110E-02 0.116E-02 -.725E-03 -.565E+02 -.112E+02 0.512E+03 0.422E+02 -.206E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.108E-02 0.451E-03 -.158E-02 0.193E+01 -.667E+01 -.766E+03 -.195E+02 0.840E+01 0.794E+03 0.176E+02 -.172E+01 -.281E+02 -.104E-02 0.125E-02 0.799E-03 0.362E+02 0.480E+01 -.109E+04 -.573E+02 0.108E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.111E-02 -.192E-02 -.299E-02 0.193E+01 -.667E+01 -.766E+03 -.195E+02 0.840E+01 0.794E+03 0.176E+02 -.172E+01 -.281E+02 -.104E-02 0.125E-02 0.799E-03 0.362E+02 0.480E+01 -.109E+04 -.573E+02 0.108E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.111E-02 -.192E-02 -.299E-02 0.134E+01 0.545E-01 -.777E+03 0.157E+02 0.252E+01 0.803E+03 -.171E+02 -.259E+01 -.266E+02 -.360E-03 0.361E-03 0.263E-03 -.343E+02 0.968E+01 -.108E+04 0.558E+02 0.807E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.482E-03 0.235E-03 -.195E-02 0.134E+01 0.545E-01 -.777E+03 0.157E+02 0.252E+01 0.803E+03 -.171E+02 -.259E+01 -.266E+02 -.360E-03 0.361E-03 0.263E-03 -.343E+02 0.968E+01 -.108E+04 0.558E+02 0.807E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.482E-03 0.235E-03 -.195E-02 -.375E+02 -.211E+02 -.111E+04 0.674E+02 0.186E+02 0.108E+04 -.300E+02 0.247E+01 0.293E+02 -.304E-02 0.217E-02 -.550E-02 0.435E+01 -.723E+01 -.397E+03 -.304E+01 0.223E+02 0.422E+03 -.131E+01 -.151E+02 -.250E+02 -.842E-03 -.939E-04 0.333E-02 -.375E+02 -.211E+02 -.111E+04 0.674E+02 0.186E+02 0.108E+04 -.300E+02 0.247E+01 0.293E+02 -.304E-02 0.217E-02 -.550E-02 0.435E+01 -.723E+01 -.397E+03 -.304E+01 0.223E+02 0.422E+03 -.131E+01 -.151E+02 -.250E+02 -.842E-03 -.939E-04 0.333E-02 0.131E+02 -.532E+02 -.234E+02 -.153E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 -.827E-05 0.976E-04 0.397E-03 0.204E+01 0.126E+02 0.173E+03 -.301E+00 -.155E+02 -.178E+03 -.175E+01 0.287E+01 0.439E+01 0.170E-03 -.536E-03 -.101E-02 0.131E+02 -.532E+02 -.234E+02 -.153E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 -.827E-05 0.976E-04 0.397E-03 0.204E+01 0.126E+02 0.173E+03 -.301E+00 -.155E+02 -.178E+03 -.175E+01 0.287E+01 0.439E+01 0.170E-03 -.536E-03 -.101E-02 -.476E+02 0.294E+02 -.795E+01 0.536E+02 -.337E+02 0.116E+02 -.597E+01 0.433E+01 -.363E+01 -.242E-04 -.274E-04 0.157E-03 0.415E+02 -.241E+02 0.139E+03 -.470E+02 0.293E+02 -.142E+03 0.540E+01 -.511E+01 0.247E+01 -.164E-03 -.561E-04 -.373E-03 -.476E+02 0.294E+02 -.795E+01 0.536E+02 -.337E+02 0.116E+02 -.597E+01 0.433E+01 -.363E+01 -.242E-04 -.274E-04 0.157E-03 0.415E+02 -.241E+02 0.139E+03 -.470E+02 0.293E+02 -.142E+03 0.540E+01 -.511E+01 0.247E+01 -.164E-03 -.561E-04 -.373E-03 0.566E+02 0.485E+02 0.623E+02 -.625E+02 -.532E+02 -.656E+02 0.591E+01 0.475E+01 0.336E+01 0.854E-04 0.905E-05 0.582E-04 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.619E+01 -.378E+01 -.488E+00 -.156E-03 0.447E-04 -.350E-03 0.566E+02 0.485E+02 0.623E+02 -.625E+02 -.532E+02 -.656E+02 0.591E+01 0.475E+01 0.336E+01 0.854E-04 0.905E-05 0.582E-04 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.619E+01 -.378E+01 -.488E+00 -.156E-03 0.447E-04 -.350E-03 0.257E+02 -.605E+02 0.210E+02 -.286E+02 0.679E+02 -.213E+02 0.280E+01 -.750E+01 0.413E+00 -.477E-05 -.561E-04 0.161E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.757E+00 0.563E+01 0.465E+01 -.185E-03 0.278E-03 -.155E-03 0.257E+02 -.605E+02 0.210E+02 -.286E+02 0.679E+02 -.213E+02 0.280E+01 -.750E+01 0.413E+00 -.477E-05 -.561E-04 0.161E-03 -.103E+02 0.242E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.757E+00 0.563E+01 0.465E+01 -.185E-03 0.278E-03 -.155E-03 -.694E+02 -.163E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.953E+00 0.276E+01 -.173E-03 0.157E-03 -.250E-03 -.550E+00 -.287E+01 0.159E+03 -.258E+01 0.341E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.246E-03 -.113E-04 0.783E-04 -.694E+02 -.163E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.953E+00 0.276E+01 -.173E-03 0.157E-03 -.250E-03 -.550E+00 -.287E+01 0.159E+03 -.258E+01 0.341E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.246E-03 -.113E-04 0.783E-04 0.291E+02 0.274E+02 0.815E+02 -.312E+02 -.313E+02 -.853E+02 0.212E+01 0.390E+01 0.376E+01 -.162E-03 0.196E-03 -.257E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.391E+01 0.162E+01 -.572E-04 -.416E-04 -.367E-03 0.291E+02 0.274E+02 0.815E+02 -.312E+02 -.313E+02 -.853E+02 0.212E+01 0.390E+01 0.376E+01 -.162E-03 0.196E-03 -.257E-03 -.605E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.391E+01 0.162E+01 -.572E-04 -.416E-04 -.367E-03 0.254E+01 -.209E+02 -.417E+02 -.369E+01 0.251E+02 0.361E+02 0.115E+01 -.425E+01 0.566E+01 -.134E-04 0.929E-04 0.528E-03 0.166E+02 0.613E+02 -.145E+03 -.169E+02 -.684E+02 0.143E+03 0.320E+00 0.707E+01 0.273E+01 0.562E-04 -.863E-04 -.222E-03 0.254E+01 -.209E+02 -.417E+02 -.369E+01 0.251E+02 0.361E+02 0.115E+01 -.425E+01 0.566E+01 -.134E-04 0.929E-04 0.528E-03 0.166E+02 0.613E+02 -.145E+03 -.169E+02 -.684E+02 0.143E+03 0.320E+00 0.707E+01 0.273E+01 0.562E-04 -.863E-04 -.222E-03 -.486E+02 0.138E+02 -.106E+03 0.548E+02 -.178E+02 0.105E+03 -.616E+01 0.399E+01 0.138E+01 0.724E-04 0.139E-03 0.249E-03 -.509E+02 -.210E+02 -.151E+03 0.572E+02 0.235E+02 0.148E+03 -.634E+01 -.254E+01 0.303E+01 0.109E-03 -.138E-03 -.176E-03 -.486E+02 0.138E+02 -.106E+03 0.548E+02 -.178E+02 0.105E+03 -.616E+01 0.399E+01 0.138E+01 0.724E-04 0.139E-03 0.249E-03 -.509E+02 -.210E+02 -.151E+03 0.572E+02 0.235E+02 0.148E+03 -.634E+01 -.254E+01 0.303E+01 0.109E-03 -.138E-03 -.176E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.143E+01 -.382E-04 -.797E-04 0.293E-03 0.510E+02 -.172E+02 -.147E+03 -.574E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 0.125E-03 -.137E-04 -.159E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.143E+01 -.382E-04 -.797E-04 0.293E-03 0.510E+02 -.172E+02 -.147E+03 -.574E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 0.125E-03 -.137E-04 -.159E-03 -.297E+01 -.144E+02 -.454E+02 0.409E+01 0.183E+02 0.400E+02 -.113E+01 -.385E+01 0.536E+01 0.820E-04 0.591E-04 0.462E-03 -.136E+02 0.662E+02 -.155E+03 0.137E+02 -.736E+02 0.153E+03 -.130E+00 0.748E+01 0.202E+01 0.236E-04 0.759E-04 -.296E-03 -.297E+01 -.144E+02 -.454E+02 0.409E+01 0.183E+02 0.400E+02 -.113E+01 -.385E+01 0.536E+01 0.820E-04 0.591E-04 0.462E-03 -.136E+02 0.662E+02 -.155E+03 0.137E+02 -.736E+02 0.153E+03 -.130E+00 0.748E+01 0.202E+01 0.236E-04 0.759E-04 -.296E-03 0.495E+02 -.649E+02 -.201E+03 -.546E+02 0.715E+02 0.202E+03 0.512E+01 -.659E+01 -.103E+01 -.537E-04 -.130E-03 -.697E-03 0.389E+02 0.112E+02 -.332E+01 -.456E+02 -.128E+02 -.786E+00 0.666E+01 0.158E+01 0.407E+01 -.128E-05 -.314E-04 0.647E-03 0.495E+02 -.649E+02 -.201E+03 -.546E+02 0.715E+02 0.202E+03 0.512E+01 -.659E+01 -.103E+01 -.537E-04 -.130E-03 -.697E-03 0.389E+02 0.112E+02 -.332E+01 -.456E+02 -.128E+02 -.786E+00 0.666E+01 0.158E+01 0.407E+01 -.128E-05 -.314E-04 0.647E-03 0.827E+01 0.498E+02 -.249E+03 -.913E+01 -.551E+02 0.256E+03 0.840E+00 0.537E+01 -.648E+01 0.157E-03 -.207E-03 -.744E-03 -.334E+02 0.213E+02 -.550E+01 0.398E+02 -.239E+02 0.154E+01 -.633E+01 0.262E+01 0.392E+01 -.534E-04 -.367E-04 0.636E-03 0.827E+01 0.498E+02 -.249E+03 -.913E+01 -.551E+02 0.256E+03 0.840E+00 0.537E+01 -.648E+01 0.157E-03 -.207E-03 -.744E-03 -.334E+02 0.213E+02 -.550E+01 0.398E+02 -.239E+02 0.154E+01 -.633E+01 0.262E+01 0.392E+01 -.534E-04 -.367E-04 0.636E-03 ----------------------------------------------------------------------------------------------- 0.664E+01 0.245E+02 0.154E+03 0.817E-12 0.355E-12 0.174E-11 -.660E+01 -.245E+02 -.153E+03 -.250E-01 0.638E-02 -.156E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14789 -0.16054 15.14487 0.000398 0.016712 0.013541 3.45735 4.78976 15.14487 0.000398 0.016712 0.013541 6.89088 9.13800 21.21809 0.004674 0.017255 -0.001652 3.28565 4.18770 21.21809 0.004674 0.017255 -0.001652 3.21302 8.19780 19.00943 0.012954 0.074911 -0.068691 3.91104 1.49650 12.65779 -0.035807 0.003879 -0.052461 6.81825 3.24750 19.00943 0.012954 0.074911 -0.068691 0.30581 6.44680 12.65779 -0.035807 0.003879 -0.052461 0.84494 2.44631 18.79905 0.013859 -0.008077 0.007614 6.41563 7.37205 12.31273 0.018364 -0.002658 0.009991 4.45017 7.39661 18.79905 0.013859 -0.008077 0.007614 2.81039 2.42176 12.31273 0.018364 -0.002658 0.009991 3.27549 8.72220 20.49035 -0.003991 0.002269 0.017918 4.01491 0.32945 11.81595 0.002520 0.000149 0.009907 6.88073 3.77191 20.49035 -0.003991 0.002269 0.017918 0.40968 5.27975 11.81595 0.002520 0.000149 0.009907 3.12331 9.36712 18.16141 0.002350 -0.056421 0.037900 3.65048 0.99341 14.12748 0.007477 -0.003353 0.041702 6.72855 4.41682 18.16141 0.002350 -0.056421 0.037900 0.04525 5.94371 14.12748 0.007477 -0.003353 0.041702 2.03829 7.30188 18.91043 -0.019489 -0.018084 0.001430 5.20651 2.27416 12.73671 0.020264 0.008072 0.017639 5.64353 2.35159 18.91043 -0.019489 -0.018084 0.001430 1.60128 7.22446 12.73671 0.020264 0.008072 0.017639 1.17796 0.62892 16.57570 -0.004953 0.002491 0.004310 5.49592 8.75488 14.21254 0.035279 -0.034684 0.010747 4.78319 5.57922 16.57570 -0.004953 0.002491 0.004310 1.89069 3.80458 14.21254 0.035279 -0.034684 0.010747 1.90799 5.08250 16.65665 -0.047120 0.000628 -0.028185 4.94761 4.63307 13.85874 -0.004528 -0.028640 -0.018095 5.51322 0.13221 16.65665 -0.047120 0.000628 -0.028185 1.34237 9.58336 13.85874 -0.004528 -0.028640 -0.018095 0.58429 7.73777 15.88709 -0.013858 -0.009588 0.001688 6.74656 1.87345 14.69765 -0.005229 0.004737 -0.012949 4.18953 2.78747 15.88709 -0.013858 -0.009588 0.001688 3.14133 6.82375 14.69765 -0.005229 0.004737 -0.012949 1.22566 0.57853 20.66399 0.019391 0.000692 -0.017952 1.18610 7.86175 21.98742 0.014725 0.007061 -0.012743 4.83090 5.52883 20.66399 0.019391 0.000692 -0.017952 4.79134 2.91145 21.98742 0.014725 0.007061 -0.012743 1.71250 5.50832 20.71806 -0.008414 -0.029324 0.055054 1.78865 2.92227 21.97114 -0.018917 -0.022030 -0.005576 5.31774 0.55803 20.71806 -0.008414 -0.029324 0.055054 5.39388 7.87257 21.97114 -0.018917 -0.022030 -0.005576 3.31818 5.16034 23.13191 0.001630 0.000121 -0.010862 3.26574 3.39804 19.37956 -0.002537 -0.001923 0.012857 6.92342 0.21004 23.13191 0.001630 0.000121 -0.010862 6.87097 8.34833 19.37956 -0.002537 -0.001923 0.012857 0.93656 1.35896 17.17300 0.008592 -0.006883 -0.007327 5.83597 8.21225 13.38341 -0.003959 0.008092 -0.004016 4.54179 6.30925 17.17300 0.008592 -0.006883 -0.007327 2.23073 3.26195 13.38341 -0.003959 0.008092 -0.004016 1.88263 0.12526 17.02896 0.008791 -0.000409 -0.012761 4.81998 9.40261 13.89181 -0.016997 0.014761 -0.024314 5.48787 5.07556 17.02896 0.008791 -0.000409 -0.012761 1.21475 4.45231 13.89181 -0.016997 0.014761 -0.024314 1.19857 4.53918 16.25975 0.028989 0.032357 0.011524 5.80623 5.14231 13.91941 0.007994 0.017525 0.012920 4.80380 9.48948 16.25975 0.028989 0.032357 0.011524 2.20099 0.19201 13.91941 0.007994 0.017525 0.012920 1.54798 5.99823 16.59498 0.005643 -0.028032 0.002792 5.06542 3.85898 13.23517 -0.014583 0.001641 0.011097 5.15322 1.04794 16.59498 0.005643 -0.028032 0.002792 1.46018 8.80928 13.23517 -0.014583 0.001641 0.011097 1.50122 7.85104 15.54338 0.028958 0.000717 0.002126 6.15008 1.98569 13.84467 0.020518 0.002766 0.014027 5.10646 2.90074 15.54338 0.028958 0.000717 0.002126 2.54484 6.93598 13.84467 0.020518 0.002766 0.014027 0.23515 7.03876 15.19546 0.000641 -0.002421 0.003460 0.37082 2.35060 14.49009 -0.000680 -0.009440 -0.002046 3.84039 2.08847 15.19546 0.000641 -0.002421 0.003460 3.97605 7.30090 14.49009 -0.000680 -0.009440 -0.002046 1.07246 1.17211 19.86465 -0.003558 -0.004188 0.015058 1.15309 6.93862 21.61670 -0.007944 -0.004547 0.001289 4.67769 6.12241 19.86465 -0.003558 -0.004188 0.015058 4.75832 1.98832 21.61670 -0.007944 -0.004547 0.001289 2.04528 0.04548 20.46672 -0.030992 0.021410 0.017424 2.03077 8.19116 21.56889 -0.012884 -0.013463 -0.008266 5.65051 4.99577 20.46672 -0.030992 0.021410 0.017424 5.63601 3.24087 21.56889 -0.012884 -0.013463 -0.008266 0.90026 4.96397 20.51445 0.006211 0.001045 -0.003803 0.94255 3.21701 21.53626 0.003694 -0.002874 0.011304 4.50550 0.01367 20.51445 0.006211 0.001045 -0.003803 4.54779 8.16730 21.53626 0.003694 -0.002874 0.011304 1.87593 6.09693 19.90396 0.001381 0.015886 -0.039277 1.80105 1.96869 21.69926 0.000959 0.024306 0.005514 5.48117 1.14664 19.90396 0.001381 0.015886 -0.039277 5.40628 6.91899 21.69926 0.000959 0.024306 0.005514 2.71205 5.90963 23.27102 -0.009332 0.005299 -0.003982 2.44594 3.19389 18.87207 0.002065 0.001271 -0.000910 6.31729 0.95933 23.27102 -0.009332 0.005299 -0.003982 6.05118 8.14418 18.87207 0.002065 0.001271 -0.000910 -0.40612 -0.39220 23.88632 -0.016646 0.005240 -0.009185 0.44789 8.01570 18.88535 0.004093 -0.004256 -0.005784 3.19911 4.55809 23.88632 -0.016646 0.005240 -0.009185 4.05312 3.06541 18.88535 0.004093 -0.004256 -0.005784 ----------------------------------------------------------------------------------- total drift: 0.013306 -0.004852 0.003221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8139498021 eV energy without entropy= -504.8139498021 energy(sigma->0) = -504.81394980 d Force = 0.2435925E-03[-0.361E-04, 0.523E-03] d Energy = 0.2310474E-03 0.125E-04 d Force =-0.1214183E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1214183E+02 0.269E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7884278E-03 (-0.4450404E-01) number of electron 319.9999997 magnetization augmentation part 24.2855753 magnetization free energy = -0.499472663230E+03 energy without entropy= -0.499472663230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8854078E-03 (-0.9430596E-03) number of electron 319.9999997 magnetization augmentation part 24.2857375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.499473548637E+03 energy without entropy= -0.499473548637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4425264E-04 (-0.1829117E-04) number of electron 319.9999997 magnetization augmentation part 24.2858409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 0.9711 2.0427 free energy = -0.499473504385E+03 energy without entropy= -0.499473504385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1982462E-05 (-0.2117412E-04) number of electron 319.9999997 magnetization augmentation part 24.2858106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.1876 0.9412 0.9412 free energy = -0.499473506367E+03 energy without entropy= -0.499473506367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 406( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1778928E-05 (-0.4792662E-05) number of electron 319.9999997 magnetization augmentation part 24.2858106 magnetization free energy = -0.499473504588E+03 energy without entropy= -0.499473504588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6434 2 -41.6434 3 -44.6531 4 -44.6531 5-100.1049 6 -96.0699 7-100.1049 8 -96.0699 9 -79.8687 10 -75.7281 11 -79.8687 12 -75.7281 13 -80.2126 14 -75.3427 15 -80.2126 16 -75.3427 17 -79.4404 18 -76.2019 19 -79.4404 20 -76.2019 21 -79.7873 22 -75.9793 23 -79.7873 24 -75.9793 25 -78.5440 26 -77.1286 27 -78.5440 28 -77.1286 29 -78.5154 30 -76.6563 31 -78.5154 32 -76.6563 33 -77.5700 34 -77.3160 35 -77.5700 36 -77.3160 37 -80.7860 38 -80.7539 39 -80.7860 40 -80.7539 41 -80.7471 42 -80.5983 43 -80.7471 44 -80.5983 45 -81.6424 46 -79.9121 47 -81.6424 48 -79.9121 49 -42.4964 50 -39.3764 51 -42.4964 52 -39.3764 53 -42.3032 54 -40.6004 55 -42.3032 56 -40.6004 57 -42.3286 58 -39.8826 59 -42.3286 60 -39.8826 61 -42.0523 62 -39.7945 63 -42.0523 64 -39.7945 65 -41.4014 66 -39.6677 67 -41.4014 68 -39.6677 69 -40.0366 70 -41.0562 71 -40.0366 72 -41.0562 73 -43.7798 74 -44.1886 75 -43.7798 76 -44.1886 77 -44.1427 78 -44.1549 79 -44.1427 80 -44.1549 81 -44.0936 82 -44.0769 83 -44.0936 84 -44.0769 85 -43.5245 86 -44.0825 87 -43.5245 88 -44.0825 89 -45.4637 90 -43.3111 91 -45.4637 92 -43.3111 93 -45.4727 94 -43.2546 95 -45.4727 96 -43.2546 E-fermi : -1.7199 XC(G=0): -4.2206 alpha+bet : -3.1374 Fermi energy: -1.7198998659 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5604 2.00000 2 -28.5422 2.00000 3 -26.3410 2.00000 4 -26.3305 2.00000 5 -25.7474 2.00000 6 -25.6519 2.00000 7 -25.5526 2.00000 8 -25.4700 2.00000 9 -25.4482 2.00000 10 -25.2152 2.00000 11 -25.0986 2.00000 12 -25.0493 2.00000 13 -24.6442 2.00000 14 -24.6350 2.00000 15 -24.4851 2.00000 16 -24.4632 2.00000 17 -24.4172 2.00000 18 -24.3963 2.00000 19 -24.3554 2.00000 20 -24.3404 2.00000 21 -24.1718 2.00000 22 -24.0740 2.00000 23 -23.3315 2.00000 24 -23.3041 2.00000 25 -23.2157 2.00000 26 -23.2109 2.00000 27 -22.2043 2.00000 28 -22.2040 2.00000 29 -21.8413 2.00000 30 -21.8356 2.00000 31 -21.6628 2.00000 32 -21.5816 2.00000 33 -21.3273 2.00000 34 -21.2175 2.00000 35 -20.4152 2.00000 36 -20.3505 2.00000 37 -20.3245 2.00000 38 -20.2928 2.00000 39 -20.1500 2.00000 40 -20.0790 2.00000 41 -14.8559 2.00000 42 -14.4696 2.00000 43 -14.1920 2.00000 44 -14.1677 2.00000 45 -13.8837 2.00000 46 -13.7637 2.00000 47 -13.5031 2.00000 48 -13.1716 2.00000 49 -12.9783 2.00000 50 -12.8521 2.00000 51 -12.8508 2.00000 52 -12.8491 2.00000 53 -12.6324 2.00000 54 -12.6018 2.00000 55 -12.0621 2.00000 56 -11.8695 2.00000 57 -11.8173 2.00000 58 -11.6669 2.00000 59 -11.6187 2.00000 60 -11.3357 2.00000 61 -11.3125 2.00000 62 -11.2433 2.00000 63 -11.0771 2.00000 64 -10.9373 2.00000 65 -10.8364 2.00000 66 -10.7357 2.00000 67 -10.7269 2.00000 68 -10.7077 2.00000 69 -10.6000 2.00000 70 -10.5133 2.00000 71 -10.4069 2.00000 72 -10.2872 2.00000 73 -10.2105 2.00000 74 -10.0729 2.00000 75 -10.0494 2.00000 76 -10.0480 2.00000 77 -10.0011 2.00000 78 -9.7796 2.00000 79 -9.7614 2.00000 80 -9.7493 2.00000 81 -9.7357 2.00000 82 -9.6451 2.00000 83 -9.6106 2.00000 84 -9.4939 2.00000 85 -9.1802 2.00000 86 -8.8933 2.00000 87 -8.7590 2.00000 88 -8.6873 2.00000 89 -8.5437 2.00000 90 -8.4895 2.00000 91 -8.4815 2.00000 92 -8.3769 2.00000 93 -8.3767 2.00000 94 -8.3236 2.00000 95 -8.2388 2.00000 96 -8.2185 2.00000 97 -8.1203 2.00000 98 -8.1141 2.00000 99 -8.0038 2.00000 100 -7.9887 2.00000 101 -7.9332 2.00000 102 -7.9332 2.00000 103 -7.9203 2.00000 104 -7.8736 2.00000 105 -7.8540 2.00000 106 -7.8415 2.00000 107 -7.7796 2.00000 108 -7.7639 2.00000 109 -7.7435 2.00000 110 -7.5547 2.00000 111 -7.5495 2.00000 112 -7.5133 2.00000 113 -7.4934 2.00000 114 -7.3357 2.00000 115 -7.1825 2.00000 116 -6.9782 2.00000 117 -6.8166 2.00000 118 -6.8081 2.00000 119 -6.7985 2.00000 120 -6.7628 2.00000 121 -6.7217 2.00000 122 -6.6880 2.00000 123 -6.5338 2.00000 124 -6.5216 2.00000 125 -6.3588 2.00000 126 -6.3432 2.00000 127 -6.2633 2.00000 128 -6.2590 2.00000 129 -6.2073 2.00000 130 -6.0852 2.00000 131 -6.0598 2.00000 132 -6.0031 2.00000 133 -5.4076 2.00000 134 -5.3650 2.00000 135 -5.3582 2.00000 136 -5.2456 2.00000 137 -5.0960 2.00000 138 -5.0320 2.00000 139 -4.8933 2.00000 140 -4.7790 2.00000 141 -4.5418 2.00000 142 -4.5194 2.00000 143 -4.4708 2.00000 144 -4.3108 2.00000 145 -4.2965 2.00000 146 -4.2019 2.00000 147 -3.9608 2.00000 148 -3.9382 2.00000 149 -3.8393 2.00000 150 -3.8315 2.00000 151 -3.7338 2.00000 152 -3.7165 2.00000 153 -3.5665 2.00000 154 -3.4497 2.00000 155 -2.4975 2.00000 156 -2.4417 2.00000 157 -2.2851 2.00000 158 -2.1801 2.00000 159 -1.9813 2.00000 160 -1.9580 2.00000 161 -1.4776 0.00000 162 -0.2410 0.00000 163 0.0145 0.00000 164 0.4100 0.00000 165 1.0161 0.00000 166 1.2524 0.00000 167 1.5937 0.00000 168 1.8349 0.00000 169 1.9536 0.00000 170 1.9829 0.00000 171 2.0133 0.00000 172 2.3026 0.00000 173 2.4621 0.00000 174 2.4704 0.00000 175 2.6677 0.00000 176 2.7516 0.00000 177 2.8824 0.00000 178 2.9252 0.00000 179 2.9547 0.00000 180 3.0059 0.00000 181 3.0252 0.00000 182 3.1787 0.00000 183 3.2411 0.00000 184 3.3029 0.00000 185 3.4424 0.00000 186 3.4675 0.00000 187 3.5111 0.00000 188 3.7206 0.00000 189 3.7404 0.00000 190 3.7856 0.00000 191 3.8304 0.00000 192 3.9375 0.00000 193 4.1067 0.00000 194 4.1296 0.00000 195 4.1460 0.00000 196 4.2057 0.00000 197 4.2476 0.00000 198 4.4681 0.00000 199 4.4887 0.00000 200 4.5484 0.00000 201 4.7399 0.00000 202 5.0130 0.00000 203 5.0405 0.00000 204 5.0637 0.00000 205 5.1491 0.00000 206 5.2190 0.00000 207 5.2300 0.00000 208 5.2967 0.00000 209 5.3280 0.00000 210 5.3633 0.00000 211 5.4453 0.00000 212 5.4980 0.00000 213 5.5287 0.00000 214 5.5652 0.00000 215 5.6398 0.00000 216 5.6682 0.00000 217 5.7438 0.00000 218 5.7873 0.00000 219 5.7966 0.00000 220 5.8386 0.00000 221 5.8582 0.00000 222 5.9462 0.00000 223 5.9913 0.00000 224 6.0520 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5538 2.00000 2 -28.5447 2.00000 3 -26.3379 2.00000 4 -26.3327 2.00000 5 -25.7291 2.00000 6 -25.6835 2.00000 7 -25.5284 2.00000 8 -25.4889 2.00000 9 -25.4010 2.00000 10 -25.2854 2.00000 11 -25.0909 2.00000 12 -25.0671 2.00000 13 -24.6969 2.00000 14 -24.6845 2.00000 15 -24.4789 2.00000 16 -24.4679 2.00000 17 -24.4656 2.00000 18 -24.4504 2.00000 19 -24.2407 2.00000 20 -24.2106 2.00000 21 -24.1509 2.00000 22 -24.0768 2.00000 23 -23.3270 2.00000 24 -23.3135 2.00000 25 -23.2131 2.00000 26 -23.2109 2.00000 27 -22.2011 2.00000 28 -22.2007 2.00000 29 -21.8743 2.00000 30 -21.8737 2.00000 31 -21.6146 2.00000 32 -21.5742 2.00000 33 -21.2908 2.00000 34 -21.2388 2.00000 35 -20.3960 2.00000 36 -20.3585 2.00000 37 -20.3282 2.00000 38 -20.3175 2.00000 39 -20.1271 2.00000 40 -20.0917 2.00000 41 -14.8287 2.00000 42 -14.6553 2.00000 43 -14.1863 2.00000 44 -14.1734 2.00000 45 -13.8900 2.00000 46 -13.8152 2.00000 47 -13.3625 2.00000 48 -13.2841 2.00000 49 -13.1097 2.00000 50 -13.0680 2.00000 51 -12.8102 2.00000 52 -12.7859 2.00000 53 -12.5921 2.00000 54 -12.5328 2.00000 55 -11.9854 2.00000 56 -11.9466 2.00000 57 -11.6212 2.00000 58 -11.5403 2.00000 59 -11.5272 2.00000 60 -11.2961 2.00000 61 -11.2727 2.00000 62 -11.2716 2.00000 63 -11.0188 2.00000 64 -10.9339 2.00000 65 -10.8408 2.00000 66 -10.8016 2.00000 67 -10.7688 2.00000 68 -10.6581 2.00000 69 -10.5703 2.00000 70 -10.5014 2.00000 71 -10.3128 2.00000 72 -10.2537 2.00000 73 -10.1353 2.00000 74 -10.1114 2.00000 75 -10.0729 2.00000 76 -10.0191 2.00000 77 -9.9918 2.00000 78 -9.9913 2.00000 79 -9.7503 2.00000 80 -9.7483 2.00000 81 -9.7146 2.00000 82 -9.6098 2.00000 83 -9.5558 2.00000 84 -9.4589 2.00000 85 -9.1419 2.00000 86 -8.9066 2.00000 87 -8.8306 2.00000 88 -8.7206 2.00000 89 -8.5935 2.00000 90 -8.5542 2.00000 91 -8.3925 2.00000 92 -8.3686 2.00000 93 -8.3361 2.00000 94 -8.3068 2.00000 95 -8.2387 2.00000 96 -8.1793 2.00000 97 -8.1347 2.00000 98 -8.1254 2.00000 99 -8.0798 2.00000 100 -8.0517 2.00000 101 -8.0358 2.00000 102 -7.9947 2.00000 103 -7.9638 2.00000 104 -7.8575 2.00000 105 -7.8399 2.00000 106 -7.7834 2.00000 107 -7.7828 2.00000 108 -7.7252 2.00000 109 -7.6765 2.00000 110 -7.5716 2.00000 111 -7.5352 2.00000 112 -7.5323 2.00000 113 -7.4885 2.00000 114 -7.4877 2.00000 115 -7.1111 2.00000 116 -7.0604 2.00000 117 -6.8412 2.00000 118 -6.8387 2.00000 119 -6.7639 2.00000 120 -6.7331 2.00000 121 -6.7247 2.00000 122 -6.6887 2.00000 123 -6.4475 2.00000 124 -6.4435 2.00000 125 -6.3698 2.00000 126 -6.3557 2.00000 127 -6.3044 2.00000 128 -6.2329 2.00000 129 -6.2066 2.00000 130 -6.1832 2.00000 131 -6.1121 2.00000 132 -6.0914 2.00000 133 -5.4385 2.00000 134 -5.4097 2.00000 135 -5.3304 2.00000 136 -5.2546 2.00000 137 -5.0650 2.00000 138 -5.0286 2.00000 139 -4.8667 2.00000 140 -4.8201 2.00000 141 -4.5374 2.00000 142 -4.5332 2.00000 143 -4.4056 2.00000 144 -4.3403 2.00000 145 -4.3054 2.00000 146 -4.2735 2.00000 147 -3.9752 2.00000 148 -3.9689 2.00000 149 -3.8203 2.00000 150 -3.8001 2.00000 151 -3.7373 2.00000 152 -3.7372 2.00000 153 -3.5273 2.00000 154 -3.4687 2.00000 155 -2.4705 2.00000 156 -2.4441 2.00000 157 -2.2559 2.00000 158 -2.2039 2.00000 159 -1.9822 2.00000 160 -1.9710 2.00000 161 -1.1251 0.00000 162 -0.4106 0.00000 163 0.3552 0.00000 164 0.5413 0.00000 165 0.7225 0.00000 166 1.2335 0.00000 167 1.4562 0.00000 168 1.6882 0.00000 169 1.8517 0.00000 170 1.8784 0.00000 171 2.1761 0.00000 172 2.3496 0.00000 173 2.4684 0.00000 174 2.4850 0.00000 175 2.5823 0.00000 176 2.7105 0.00000 177 2.8316 0.00000 178 2.8822 0.00000 179 3.0640 0.00000 180 3.0829 0.00000 181 3.1131 0.00000 182 3.1636 0.00000 183 3.3027 0.00000 184 3.3755 0.00000 185 3.4029 0.00000 186 3.4736 0.00000 187 3.5243 0.00000 188 3.5916 0.00000 189 3.7851 0.00000 190 3.8432 0.00000 191 3.9341 0.00000 192 4.0056 0.00000 193 4.2149 0.00000 194 4.2682 0.00000 195 4.3443 0.00000 196 4.3625 0.00000 197 4.3825 0.00000 198 4.5165 0.00000 199 4.6054 0.00000 200 4.6293 0.00000 201 4.7693 0.00000 202 4.7994 0.00000 203 4.8780 0.00000 204 5.0086 0.00000 205 5.0381 0.00000 206 5.1002 0.00000 207 5.1460 0.00000 208 5.2340 0.00000 209 5.2800 0.00000 210 5.3793 0.00000 211 5.4204 0.00000 212 5.4345 0.00000 213 5.5592 0.00000 214 5.5742 0.00000 215 5.6543 0.00000 216 5.6884 0.00000 217 5.7416 0.00000 218 5.7724 0.00000 219 5.8089 0.00000 220 5.8283 0.00000 221 5.8993 0.00000 222 5.9212 0.00000 223 6.0238 0.00000 224 6.0380 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5514 2.00000 2 -28.5514 2.00000 3 -26.3357 2.00000 4 -26.3357 2.00000 5 -25.6952 2.00000 6 -25.6952 2.00000 7 -25.5673 2.00000 8 -25.5673 2.00000 9 -25.2508 2.00000 10 -25.2508 2.00000 11 -25.1088 2.00000 12 -25.1088 2.00000 13 -24.6377 2.00000 14 -24.6377 2.00000 15 -24.4742 2.00000 16 -24.4742 2.00000 17 -24.4063 2.00000 18 -24.4063 2.00000 19 -24.3480 2.00000 20 -24.3480 2.00000 21 -24.1192 2.00000 22 -24.1192 2.00000 23 -23.3184 2.00000 24 -23.3184 2.00000 25 -23.2132 2.00000 26 -23.2132 2.00000 27 -22.2042 2.00000 28 -22.2042 2.00000 29 -21.8397 2.00000 30 -21.8397 2.00000 31 -21.6205 2.00000 32 -21.6205 2.00000 33 -21.2763 2.00000 34 -21.2763 2.00000 35 -20.3791 2.00000 36 -20.3791 2.00000 37 -20.3073 2.00000 38 -20.3073 2.00000 39 -20.1159 2.00000 40 -20.1159 2.00000 41 -14.7135 2.00000 42 -14.7135 2.00000 43 -14.1791 2.00000 44 -14.1791 2.00000 45 -13.6542 2.00000 46 -13.6542 2.00000 47 -13.4737 2.00000 48 -13.4737 2.00000 49 -12.9318 2.00000 50 -12.9318 2.00000 51 -12.8265 2.00000 52 -12.8265 2.00000 53 -12.6606 2.00000 54 -12.6606 2.00000 55 -11.9266 2.00000 56 -11.9266 2.00000 57 -11.6810 2.00000 58 -11.6810 2.00000 59 -11.5058 2.00000 60 -11.5058 2.00000 61 -11.3009 2.00000 62 -11.3009 2.00000 63 -10.9764 2.00000 64 -10.9764 2.00000 65 -10.8134 2.00000 66 -10.8134 2.00000 67 -10.7632 2.00000 68 -10.7632 2.00000 69 -10.5718 2.00000 70 -10.5718 2.00000 71 -10.3327 2.00000 72 -10.3327 2.00000 73 -10.1219 2.00000 74 -10.1219 2.00000 75 -10.0403 2.00000 76 -10.0403 2.00000 77 -9.8592 2.00000 78 -9.8592 2.00000 79 -9.7525 2.00000 80 -9.7525 2.00000 81 -9.6918 2.00000 82 -9.6918 2.00000 83 -9.5830 2.00000 84 -9.5830 2.00000 85 -9.0056 2.00000 86 -9.0056 2.00000 87 -8.7148 2.00000 88 -8.7148 2.00000 89 -8.5225 2.00000 90 -8.5225 2.00000 91 -8.4660 2.00000 92 -8.4660 2.00000 93 -8.3325 2.00000 94 -8.3325 2.00000 95 -8.1913 2.00000 96 -8.1913 2.00000 97 -8.1370 2.00000 98 -8.1370 2.00000 99 -8.0420 2.00000 100 -8.0420 2.00000 101 -7.9829 2.00000 102 -7.9829 2.00000 103 -7.8738 2.00000 104 -7.8738 2.00000 105 -7.7860 2.00000 106 -7.7860 2.00000 107 -7.7500 2.00000 108 -7.7500 2.00000 109 -7.6032 2.00000 110 -7.6032 2.00000 111 -7.5194 2.00000 112 -7.5194 2.00000 113 -7.4848 2.00000 114 -7.4848 2.00000 115 -7.1278 2.00000 116 -7.1278 2.00000 117 -6.8926 2.00000 118 -6.8926 2.00000 119 -6.7280 2.00000 120 -6.7280 2.00000 121 -6.7125 2.00000 122 -6.7125 2.00000 123 -6.4673 2.00000 124 -6.4673 2.00000 125 -6.3372 2.00000 126 -6.3372 2.00000 127 -6.2374 2.00000 128 -6.2374 2.00000 129 -6.1852 2.00000 130 -6.1852 2.00000 131 -6.0368 2.00000 132 -6.0368 2.00000 133 -5.3656 2.00000 134 -5.3656 2.00000 135 -5.2982 2.00000 136 -5.2982 2.00000 137 -5.0728 2.00000 138 -5.0728 2.00000 139 -4.8293 2.00000 140 -4.8293 2.00000 141 -4.5191 2.00000 142 -4.5191 2.00000 143 -4.3648 2.00000 144 -4.3648 2.00000 145 -4.2993 2.00000 146 -4.2993 2.00000 147 -3.9633 2.00000 148 -3.9633 2.00000 149 -3.8035 2.00000 150 -3.8035 2.00000 151 -3.7571 2.00000 152 -3.7571 2.00000 153 -3.5015 2.00000 154 -3.5015 2.00000 155 -2.4619 2.00000 156 -2.4619 2.00000 157 -2.2324 2.00000 158 -2.2324 2.00000 159 -1.9746 2.00000 160 -1.9746 2.00000 161 -1.0444 0.00000 162 -1.0444 0.00000 163 0.4129 0.00000 164 0.4129 0.00000 165 1.2448 0.00000 166 1.2448 0.00000 167 1.5868 0.00000 168 1.5868 0.00000 169 1.9644 0.00000 170 1.9644 0.00000 171 2.1906 0.00000 172 2.1906 0.00000 173 2.5021 0.00000 174 2.5021 0.00000 175 2.6484 0.00000 176 2.6484 0.00000 177 2.8892 0.00000 178 2.8892 0.00000 179 2.9844 0.00000 180 2.9844 0.00000 181 3.1044 0.00000 182 3.1044 0.00000 183 3.2199 0.00000 184 3.2199 0.00000 185 3.4686 0.00000 186 3.4686 0.00000 187 3.5832 0.00000 188 3.5832 0.00000 189 3.6710 0.00000 190 3.6710 0.00000 191 3.9054 0.00000 192 3.9054 0.00000 193 4.2732 0.00000 194 4.2732 0.00000 195 4.3681 0.00000 196 4.3681 0.00000 197 4.4940 0.00000 198 4.4940 0.00000 199 4.6167 0.00000 200 4.6167 0.00000 201 4.8152 0.00000 202 4.8152 0.00000 203 4.9233 0.00000 204 4.9233 0.00000 205 5.0014 0.00000 206 5.0014 0.00000 207 5.2114 0.00000 208 5.2114 0.00000 209 5.2640 0.00000 210 5.2640 0.00000 211 5.4567 0.00000 212 5.4567 0.00000 213 5.5090 0.00000 214 5.5090 0.00000 215 5.6081 0.00000 216 5.6081 0.00000 217 5.7394 0.00000 218 5.7394 0.00000 219 5.8696 0.00000 220 5.8696 0.00000 221 5.9242 0.00000 222 5.9242 0.00000 223 6.0010 0.00000 224 6.0010 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5493 2.00000 2 -28.5491 2.00000 3 -26.3364 2.00000 4 -26.3339 2.00000 5 -25.6892 2.00000 6 -25.6767 2.00000 7 -25.5924 2.00000 8 -25.5814 2.00000 9 -25.2464 2.00000 10 -25.2273 2.00000 11 -25.1333 2.00000 12 -25.1227 2.00000 13 -24.7029 2.00000 14 -24.6975 2.00000 15 -24.4741 2.00000 16 -24.4727 2.00000 17 -24.4621 2.00000 18 -24.4476 2.00000 19 -24.2288 2.00000 20 -24.2257 2.00000 21 -24.1098 2.00000 22 -24.1070 2.00000 23 -23.3266 2.00000 24 -23.3133 2.00000 25 -23.2129 2.00000 26 -23.2120 2.00000 27 -22.2025 2.00000 28 -22.1994 2.00000 29 -21.8823 2.00000 30 -21.8712 2.00000 31 -21.6046 2.00000 32 -21.5715 2.00000 33 -21.2946 2.00000 34 -21.2419 2.00000 35 -20.3973 2.00000 36 -20.3609 2.00000 37 -20.3238 2.00000 38 -20.3188 2.00000 39 -20.1323 2.00000 40 -20.0859 2.00000 41 -14.7766 2.00000 42 -14.7432 2.00000 43 -14.1863 2.00000 44 -14.1718 2.00000 45 -13.7686 2.00000 46 -13.7520 2.00000 47 -13.4362 2.00000 48 -13.3934 2.00000 49 -13.1128 2.00000 50 -13.0760 2.00000 51 -12.8318 2.00000 52 -12.7874 2.00000 53 -12.5667 2.00000 54 -12.5656 2.00000 55 -11.8746 2.00000 56 -11.7974 2.00000 57 -11.7043 2.00000 58 -11.6827 2.00000 59 -11.4747 2.00000 60 -11.3375 2.00000 61 -11.3256 2.00000 62 -11.1756 2.00000 63 -11.0097 2.00000 64 -10.9368 2.00000 65 -10.8450 2.00000 66 -10.8282 2.00000 67 -10.7866 2.00000 68 -10.6801 2.00000 69 -10.6105 2.00000 70 -10.4369 2.00000 71 -10.2837 2.00000 72 -10.2383 2.00000 73 -10.1150 2.00000 74 -10.1145 2.00000 75 -10.0650 2.00000 76 -10.0087 2.00000 77 -10.0018 2.00000 78 -9.9771 2.00000 79 -9.7212 2.00000 80 -9.7086 2.00000 81 -9.7035 2.00000 82 -9.6772 2.00000 83 -9.5440 2.00000 84 -9.5351 2.00000 85 -9.0907 2.00000 86 -9.0417 2.00000 87 -8.7646 2.00000 88 -8.7595 2.00000 89 -8.6343 2.00000 90 -8.5598 2.00000 91 -8.3937 2.00000 92 -8.3652 2.00000 93 -8.3127 2.00000 94 -8.3061 2.00000 95 -8.2117 2.00000 96 -8.2025 2.00000 97 -8.1374 2.00000 98 -8.1281 2.00000 99 -8.1141 2.00000 100 -8.0756 2.00000 101 -8.0100 2.00000 102 -7.9949 2.00000 103 -7.9031 2.00000 104 -7.8737 2.00000 105 -7.7977 2.00000 106 -7.7851 2.00000 107 -7.6934 2.00000 108 -7.6777 2.00000 109 -7.6282 2.00000 110 -7.5983 2.00000 111 -7.5811 2.00000 112 -7.5075 2.00000 113 -7.4906 2.00000 114 -7.4457 2.00000 115 -7.2114 2.00000 116 -7.0667 2.00000 117 -7.0017 2.00000 118 -6.7839 2.00000 119 -6.7660 2.00000 120 -6.7382 2.00000 121 -6.7169 2.00000 122 -6.6645 2.00000 123 -6.4867 2.00000 124 -6.4056 2.00000 125 -6.3848 2.00000 126 -6.3076 2.00000 127 -6.3005 2.00000 128 -6.2490 2.00000 129 -6.2068 2.00000 130 -6.2012 2.00000 131 -6.0979 2.00000 132 -6.0969 2.00000 133 -5.4691 2.00000 134 -5.3772 2.00000 135 -5.3166 2.00000 136 -5.2339 2.00000 137 -5.0597 2.00000 138 -5.0226 2.00000 139 -4.8780 2.00000 140 -4.8484 2.00000 141 -4.5629 2.00000 142 -4.4661 2.00000 143 -4.4334 2.00000 144 -4.3618 2.00000 145 -4.2884 2.00000 146 -4.2721 2.00000 147 -3.9721 2.00000 148 -3.9627 2.00000 149 -3.8513 2.00000 150 -3.7782 2.00000 151 -3.7521 2.00000 152 -3.7445 2.00000 153 -3.5092 2.00000 154 -3.4698 2.00000 155 -2.4807 2.00000 156 -2.4422 2.00000 157 -2.2669 2.00000 158 -2.1880 2.00000 159 -1.9851 2.00000 160 -1.9638 2.00000 161 -0.8283 0.00000 162 -0.7319 0.00000 163 0.2717 0.00000 164 0.3131 0.00000 165 1.0041 0.00000 166 1.0570 0.00000 167 1.5257 0.00000 168 1.7076 0.00000 169 2.0593 0.00000 170 2.1002 0.00000 171 2.2759 0.00000 172 2.2784 0.00000 173 2.4315 0.00000 174 2.5678 0.00000 175 2.6798 0.00000 176 2.6970 0.00000 177 2.7992 0.00000 178 2.9183 0.00000 179 3.0328 0.00000 180 3.1116 0.00000 181 3.1326 0.00000 182 3.1613 0.00000 183 3.2627 0.00000 184 3.2720 0.00000 185 3.3420 0.00000 186 3.4605 0.00000 187 3.5445 0.00000 188 3.5797 0.00000 189 3.6746 0.00000 190 3.7015 0.00000 191 3.9333 0.00000 192 3.9478 0.00000 193 4.1575 0.00000 194 4.1587 0.00000 195 4.3050 0.00000 196 4.4009 0.00000 197 4.5155 0.00000 198 4.5265 0.00000 199 4.6725 0.00000 200 4.6770 0.00000 201 4.7932 0.00000 202 4.8411 0.00000 203 4.8650 0.00000 204 4.9586 0.00000 205 4.9681 0.00000 206 5.0032 0.00000 207 5.0684 0.00000 208 5.1780 0.00000 209 5.2160 0.00000 210 5.3419 0.00000 211 5.4048 0.00000 212 5.4658 0.00000 213 5.5916 0.00000 214 5.6056 0.00000 215 5.6453 0.00000 216 5.6487 0.00000 217 5.6899 0.00000 218 5.7121 0.00000 219 5.7619 0.00000 220 5.8379 0.00000 221 5.8627 0.00000 222 5.9018 0.00000 223 5.9326 0.00000 224 5.9904 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.004 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288974 Edisp (eV): -5.34118 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79405.93962 79836.42037-86357.95447 -390.86542 372.93129 328.08632 Hartree 84193.16743 84523.81507-78585.27837 -207.40727 180.54372 192.63712 E(xc) -1470.77725 -1470.08604 -1473.65922 -0.94452 1.02344 0.89480 Local ************************160580.45555 564.27663 -514.91391 -493.74019 n-local -843.11530 -834.90152 -857.12285 -2.49081 0.68707 0.99090 augment 207.65932 208.35652 219.77109 2.17612 -2.51925 -1.64461 Kinetic 6077.15510 6073.16540 6263.85635 35.79924 -37.55085 -27.94714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77969 -6.61573 -5.92370 0.10473 -0.07741 -0.00667 ------------------------------------------------------------------------------------- Total 3.47350 0.37535 -3.11698 0.64871 0.12408 -0.72947 in kB 2.99834 0.32400 -2.69058 0.55997 0.10711 -0.62968 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 0.274E+00 0.147E+03 -.284E+01 0.671E-01 -.148E+03 -.740E+00 -.335E+00 0.142E+01 -.104E-03 0.611E-04 -.854E-03 0.357E+01 0.274E+00 0.147E+03 -.284E+01 0.671E-01 -.148E+03 -.740E+00 -.335E+00 0.142E+01 -.104E-03 0.611E-04 -.854E-03 -.120E+01 0.833E+00 -.282E+03 0.978E+00 -.148E+01 0.281E+03 0.228E+00 0.672E+00 0.110E+01 -.837E-04 -.475E-04 -.969E-03 -.120E+01 0.833E+00 -.282E+03 0.978E+00 -.148E+01 0.281E+03 0.228E+00 0.672E+00 0.110E+01 -.837E-04 -.475E-04 -.969E-03 -.708E+01 -.537E+01 -.292E+03 0.592E+01 0.690E+01 0.287E+03 0.115E+01 -.152E+01 0.587E+01 -.154E-03 0.820E-03 -.178E-02 0.388E+01 0.306E+01 0.995E+03 -.506E+01 -.596E+01 -.100E+04 0.117E+01 0.291E+01 0.591E+01 0.118E-02 -.396E-03 -.194E-02 -.708E+01 -.537E+01 -.292E+03 0.592E+01 0.690E+01 0.287E+03 0.115E+01 -.152E+01 0.587E+01 -.154E-03 0.820E-03 -.178E-02 0.388E+01 0.306E+01 0.995E+03 -.506E+01 -.596E+01 -.100E+04 0.117E+01 0.291E+01 0.591E+01 0.118E-02 -.396E-03 -.194E-02 -.187E+03 0.113E+03 -.187E+03 0.223E+03 -.136E+03 0.177E+03 -.357E+02 0.223E+02 0.956E+01 -.670E-03 -.351E-03 -.282E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.196E+02 -.310E-03 0.122E-02 -.319E-02 -.187E+03 0.113E+03 -.187E+03 0.223E+03 -.136E+03 0.177E+03 -.357E+02 0.223E+02 0.956E+01 -.670E-03 -.351E-03 -.282E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.196E+02 -.310E-03 0.122E-02 -.319E-02 -.959E+01 -.847E+02 -.871E+03 0.108E+02 0.950E+02 0.901E+03 -.126E+01 -.103E+02 -.306E+02 -.166E-02 -.576E-03 -.146E-02 -.186E+02 0.235E+03 0.125E+04 0.223E+02 -.277E+03 -.128E+04 -.371E+01 0.423E+02 0.326E+02 0.340E-02 -.400E-02 -.251E-02 -.959E+01 -.847E+02 -.871E+03 0.108E+02 0.950E+02 0.901E+03 -.126E+01 -.103E+02 -.306E+02 -.166E-02 -.576E-03 -.146E-02 -.186E+02 0.235E+03 0.125E+04 0.223E+02 -.277E+03 -.128E+04 -.371E+01 0.423E+02 0.326E+02 0.340E-02 -.400E-02 -.251E-02 -.478E+00 -.207E+03 0.243E+02 0.682E-01 0.249E+03 -.541E+02 0.411E+00 -.415E+02 0.298E+02 -.235E-03 -.219E-02 0.106E-03 0.624E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.297E+02 0.441E-03 -.989E-03 0.150E-02 -.478E+00 -.207E+03 0.243E+02 0.682E-01 0.249E+03 -.541E+02 0.411E+00 -.415E+02 0.298E+02 -.235E-03 -.219E-02 0.106E-03 0.624E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.297E+02 0.441E-03 -.989E-03 0.150E-02 0.177E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.920E+01 0.725E-03 0.185E-02 -.189E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 0.378E-02 0.153E-02 -.155E-02 0.177E+03 0.141E+03 -.223E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.920E+01 0.725E-03 0.185E-02 -.189E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 0.378E-02 0.153E-02 -.155E-02 -.113E+02 -.169E+02 0.201E+03 -.841E+00 0.109E+02 -.238E+03 0.122E+02 0.604E+01 0.363E+02 0.218E-02 -.444E-03 -.203E-02 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.887E+01 0.113E+02 -.269E+02 0.336E-02 -.122E-02 -.121E-02 -.113E+02 -.169E+02 0.201E+03 -.841E+00 0.109E+02 -.238E+03 0.122E+02 0.604E+01 0.363E+02 0.218E-02 -.444E-03 -.203E-02 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.887E+01 0.113E+02 -.269E+02 0.336E-02 -.122E-02 -.121E-02 -.328E+02 0.402E+02 0.938E+02 0.678E+02 -.522E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.100E-02 -.424E-02 -.201E-02 0.476E+02 -.546E+02 0.749E+03 -.716E+02 0.631E+02 -.739E+03 0.241E+02 -.850E+01 -.997E+01 0.149E-02 0.129E-02 -.364E-02 -.328E+02 0.402E+02 0.938E+02 0.678E+02 -.522E+02 -.733E+02 -.351E+02 0.119E+02 -.206E+02 0.100E-02 -.424E-02 -.201E-02 0.476E+02 -.546E+02 0.749E+03 -.716E+02 0.631E+02 -.739E+03 0.241E+02 -.850E+01 -.997E+01 0.149E-02 0.129E-02 -.364E-02 0.531E+02 -.285E+02 0.178E+03 -.745E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.309E-02 0.939E-03 -.165E-02 -.565E+02 -.113E+02 0.512E+03 0.422E+02 -.199E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.165E-02 0.428E-03 -.129E-02 0.531E+02 -.285E+02 0.178E+03 -.745E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.309E-02 0.939E-03 -.165E-02 -.565E+02 -.113E+02 0.512E+03 0.422E+02 -.199E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.165E-02 0.428E-03 -.129E-02 0.196E+01 -.660E+01 -.766E+03 -.196E+02 0.830E+01 0.794E+03 0.176E+02 -.169E+01 -.281E+02 -.158E-02 0.160E-02 -.287E-02 0.362E+02 0.475E+01 -.109E+04 -.572E+02 0.109E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.250E-02 -.225E-02 -.420E-02 0.196E+01 -.660E+01 -.766E+03 -.196E+02 0.830E+01 0.794E+03 0.176E+02 -.169E+01 -.281E+02 -.158E-02 0.160E-02 -.287E-02 0.362E+02 0.475E+01 -.109E+04 -.572E+02 0.109E+02 0.112E+04 0.211E+02 -.156E+02 -.287E+02 -.250E-02 -.225E-02 -.420E-02 0.133E+01 0.741E-01 -.777E+03 0.158E+02 0.249E+01 0.803E+03 -.171E+02 -.258E+01 -.266E+02 -.191E-02 -.368E-03 -.293E-02 -.343E+02 0.965E+01 -.108E+04 0.558E+02 0.812E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.236E-02 0.992E-04 -.258E-02 0.133E+01 0.741E-01 -.777E+03 0.158E+02 0.249E+01 0.803E+03 -.171E+02 -.258E+01 -.266E+02 -.191E-02 -.368E-03 -.293E-02 -.343E+02 0.965E+01 -.108E+04 0.558E+02 0.812E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.236E-02 0.992E-04 -.258E-02 -.376E+02 -.209E+02 -.111E+04 0.676E+02 0.183E+02 0.108E+04 -.300E+02 0.258E+01 0.293E+02 -.639E-02 0.397E-02 -.495E-02 0.435E+01 -.718E+01 -.397E+03 -.304E+01 0.222E+02 0.422E+03 -.132E+01 -.150E+02 -.250E+02 -.177E-02 -.199E-04 -.752E-03 -.376E+02 -.209E+02 -.111E+04 0.676E+02 0.183E+02 0.108E+04 -.300E+02 0.258E+01 0.293E+02 -.639E-02 0.397E-02 -.495E-02 0.435E+01 -.718E+01 -.397E+03 -.304E+01 0.222E+02 0.422E+03 -.132E+01 -.150E+02 -.250E+02 -.177E-02 -.199E-04 -.752E-03 0.132E+02 -.532E+02 -.234E+02 -.153E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 0.333E-04 0.113E-03 -.142E-03 0.214E+01 0.125E+02 0.173E+03 -.407E+00 -.154E+02 -.177E+03 -.174E+01 0.286E+01 0.437E+01 -.159E-04 -.305E-04 -.453E-03 0.132E+02 -.532E+02 -.234E+02 -.153E+02 0.595E+02 0.284E+02 0.217E+01 -.634E+01 -.497E+01 0.333E-04 0.113E-03 -.142E-03 0.214E+01 0.125E+02 0.173E+03 -.407E+00 -.154E+02 -.177E+03 -.174E+01 0.286E+01 0.437E+01 -.159E-04 -.305E-04 -.453E-03 -.476E+02 0.293E+02 -.796E+01 0.536E+02 -.336E+02 0.116E+02 -.597E+01 0.433E+01 -.364E+01 0.104E-03 -.642E-04 -.241E-03 0.415E+02 -.241E+02 0.140E+03 -.470E+02 0.292E+02 -.142E+03 0.540E+01 -.510E+01 0.248E+01 -.221E-03 0.142E-03 -.482E-03 -.476E+02 0.293E+02 -.796E+01 0.536E+02 -.336E+02 0.116E+02 -.597E+01 0.433E+01 -.364E+01 0.104E-03 -.642E-04 -.241E-03 0.415E+02 -.241E+02 0.140E+03 -.470E+02 0.292E+02 -.142E+03 0.540E+01 -.510E+01 0.248E+01 -.221E-03 0.142E-03 -.482E-03 0.566E+02 0.484E+02 0.624E+02 -.625E+02 -.531E+02 -.657E+02 0.592E+01 0.474E+01 0.337E+01 0.288E-03 0.412E-04 -.161E-03 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.495E+00 0.144E-03 0.139E-03 -.429E-03 0.566E+02 0.484E+02 0.624E+02 -.625E+02 -.531E+02 -.657E+02 0.592E+01 0.474E+01 0.337E+01 0.288E-03 0.412E-04 -.161E-03 -.355E+02 -.232E+02 0.113E+03 0.417E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.495E+00 0.144E-03 0.139E-03 -.429E-03 0.257E+02 -.605E+02 0.209E+02 -.286E+02 0.680E+02 -.213E+02 0.281E+01 -.751E+01 0.406E+00 0.645E-04 -.338E-03 -.307E-03 -.103E+02 0.243E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.757E+00 0.563E+01 0.465E+01 0.332E-04 -.173E-03 -.617E-03 0.257E+02 -.605E+02 0.209E+02 -.286E+02 0.680E+02 -.213E+02 0.281E+01 -.751E+01 0.406E+00 0.645E-04 -.338E-03 -.307E-03 -.103E+02 0.243E+02 0.191E+03 0.110E+02 -.299E+02 -.196E+03 -.757E+00 0.563E+01 0.465E+01 0.332E-04 -.173E-03 -.617E-03 -.694E+02 -.162E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.948E+00 0.276E+01 -.997E-04 0.940E-04 -.401E-03 -.548E+00 -.289E+01 0.159E+03 -.259E+01 0.342E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.996E-04 0.945E-04 -.323E-03 -.694E+02 -.162E+02 0.709E+02 0.769E+02 0.172E+02 -.736E+02 -.744E+01 -.948E+00 0.276E+01 -.997E-04 0.940E-04 -.401E-03 -.548E+00 -.289E+01 0.159E+03 -.259E+01 0.342E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.996E-04 0.945E-04 -.323E-03 0.291E+02 0.273E+02 0.815E+02 -.312E+02 -.312E+02 -.853E+02 0.212E+01 0.390E+01 0.375E+01 -.134E-03 -.172E-03 -.649E-03 -.606E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.390E+01 0.162E+01 -.380E-03 -.209E-03 -.350E-03 0.291E+02 0.273E+02 0.815E+02 -.312E+02 -.312E+02 -.853E+02 0.212E+01 0.390E+01 0.375E+01 -.134E-03 -.172E-03 -.649E-03 -.606E+02 -.342E+02 0.113E+03 0.674E+02 0.382E+02 -.115E+03 -.686E+01 -.390E+01 0.162E+01 -.380E-03 -.209E-03 -.350E-03 0.252E+01 -.210E+02 -.418E+02 -.366E+01 0.252E+02 0.361E+02 0.115E+01 -.427E+01 0.567E+01 0.886E-04 -.763E-04 -.151E-04 0.166E+02 0.613E+02 -.145E+03 -.170E+02 -.684E+02 0.143E+03 0.324E+00 0.707E+01 0.273E+01 -.492E-04 -.126E-04 -.382E-03 0.252E+01 -.210E+02 -.418E+02 -.366E+01 0.252E+02 0.361E+02 0.115E+01 -.427E+01 0.567E+01 0.886E-04 -.763E-04 -.151E-04 0.166E+02 0.613E+02 -.145E+03 -.170E+02 -.684E+02 0.143E+03 0.324E+00 0.707E+01 0.273E+01 -.492E-04 -.126E-04 -.382E-03 -.487E+02 0.139E+02 -.106E+03 0.548E+02 -.179E+02 0.105E+03 -.617E+01 0.400E+01 0.137E+01 -.257E-04 0.199E-03 -.403E-03 -.508E+02 -.210E+02 -.151E+03 0.572E+02 0.235E+02 0.148E+03 -.633E+01 -.253E+01 0.303E+01 0.212E-03 -.460E-04 -.514E-03 -.487E+02 0.139E+02 -.106E+03 0.548E+02 -.179E+02 0.105E+03 -.617E+01 0.400E+01 0.137E+01 -.257E-04 0.199E-03 -.403E-03 -.508E+02 -.210E+02 -.151E+03 0.572E+02 0.235E+02 0.148E+03 -.633E+01 -.253E+01 0.303E+01 0.212E-03 -.460E-04 -.514E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.143E+01 -.249E-03 -.158E-03 -.378E-03 0.509E+02 -.172E+02 -.147E+03 -.573E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 -.192E-04 -.215E-04 -.407E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.143E+01 -.249E-03 -.158E-03 -.378E-03 0.509E+02 -.172E+02 -.147E+03 -.573E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 -.192E-04 -.215E-04 -.407E-03 -.293E+01 -.145E+02 -.454E+02 0.404E+01 0.184E+02 0.400E+02 -.113E+01 -.385E+01 0.536E+01 -.358E-04 0.907E-04 -.429E-03 -.137E+02 0.662E+02 -.155E+03 0.138E+02 -.737E+02 0.153E+03 -.133E+00 0.749E+01 0.202E+01 -.831E-04 -.584E-04 -.556E-03 -.293E+01 -.145E+02 -.454E+02 0.404E+01 0.184E+02 0.400E+02 -.113E+01 -.385E+01 0.536E+01 -.358E-04 0.907E-04 -.429E-03 -.137E+02 0.662E+02 -.155E+03 0.138E+02 -.737E+02 0.153E+03 -.133E+00 0.749E+01 0.202E+01 -.831E-04 -.584E-04 -.556E-03 0.493E+02 -.650E+02 -.201E+03 -.544E+02 0.717E+02 0.202E+03 0.511E+01 -.660E+01 -.100E+01 -.213E-03 -.598E-05 -.495E-03 0.389E+02 0.111E+02 -.335E+01 -.456E+02 -.127E+02 -.756E+00 0.667E+01 0.158E+01 0.407E+01 0.163E-05 0.187E-04 -.699E-04 0.493E+02 -.650E+02 -.201E+03 -.544E+02 0.717E+02 0.202E+03 0.511E+01 -.660E+01 -.100E+01 -.213E-03 -.598E-05 -.495E-03 0.389E+02 0.111E+02 -.335E+01 -.456E+02 -.127E+02 -.756E+00 0.667E+01 0.158E+01 0.407E+01 0.163E-05 0.187E-04 -.699E-04 0.861E+01 0.497E+02 -.249E+03 -.951E+01 -.550E+02 0.256E+03 0.875E+00 0.536E+01 -.648E+01 -.860E-04 -.254E-03 -.213E-03 -.334E+02 0.213E+02 -.550E+01 0.398E+02 -.239E+02 0.153E+01 -.634E+01 0.262E+01 0.393E+01 -.629E-04 0.109E-04 -.108E-03 0.861E+01 0.497E+02 -.249E+03 -.951E+01 -.550E+02 0.256E+03 0.875E+00 0.536E+01 -.648E+01 -.860E-04 -.254E-03 -.213E-03 -.334E+02 0.213E+02 -.550E+01 0.398E+02 -.239E+02 0.153E+01 -.634E+01 0.262E+01 0.393E+01 -.629E-04 0.109E-04 -.108E-03 ----------------------------------------------------------------------------------------------- 0.668E+01 0.243E+02 0.154E+03 -.924E-13 0.409E-12 -.688E-11 -.668E+01 -.243E+02 -.153E+03 0.394E-02 -.791E-02 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14685 -0.16113 15.14517 0.001616 0.018030 0.014128 3.45839 4.78916 15.14517 0.001616 0.018030 0.014128 6.89004 9.13786 21.21785 0.004939 0.019326 0.000163 3.28481 4.18757 21.21785 0.004939 0.019326 0.000163 3.21296 8.19842 19.00888 -0.002573 0.014532 -0.028823 3.91211 1.49597 12.65836 -0.005072 0.011407 -0.043157 6.81819 3.24812 19.00888 -0.002573 0.014532 -0.028823 0.30688 6.44626 12.65836 -0.005072 0.011407 -0.043157 0.84460 2.44608 18.79927 0.012870 0.003236 0.007031 6.41723 7.37183 12.31289 0.009382 -0.004952 0.008774 4.44984 7.39638 18.79927 0.012870 0.003236 0.007031 2.81199 2.42154 12.31289 0.009382 -0.004952 0.008774 3.27398 8.72186 20.49058 0.006810 0.007506 0.009165 4.01694 0.32867 11.81680 -0.005188 0.005556 0.015449 6.87921 3.77156 20.49058 0.006810 0.007506 0.009165 0.41171 5.27897 11.81680 -0.005188 0.005556 0.015449 3.12328 9.36687 18.16139 0.007521 -0.013852 0.011412 3.65167 0.99352 14.12859 0.002628 -0.002578 0.027946 6.72851 4.41658 18.16139 0.007521 -0.013852 0.011412 0.04643 5.94381 14.12859 0.002628 -0.002578 0.027946 2.03802 7.30248 18.90966 -0.017100 -0.016608 -0.000428 5.20796 2.27396 12.73733 0.003613 0.000189 0.016883 5.64326 2.35218 18.90966 -0.017100 -0.016608 -0.000428 1.60273 7.22426 12.73733 0.003613 0.000189 0.016883 1.17876 0.62897 16.57568 -0.005762 0.003699 0.003826 5.49737 8.75456 14.21312 0.028900 -0.040707 -0.018643 4.78399 5.57926 16.57568 -0.005762 0.003699 0.003826 1.89213 3.80426 14.21312 0.028900 -0.040707 -0.018643 1.90865 5.08136 16.65659 -0.047224 -0.000038 -0.025356 4.94823 4.63361 13.85823 -0.003587 -0.022155 -0.012999 5.51388 0.13106 16.65659 -0.047224 -0.000038 -0.025356 1.34299 9.58391 13.85823 -0.003587 -0.022155 -0.012999 0.58542 7.73781 15.88761 -0.009788 -0.011437 -0.006514 6.74729 1.87335 14.69861 -0.005981 0.001809 -0.008752 4.19065 2.78751 15.88761 -0.009788 -0.011437 -0.006514 3.14205 6.82364 14.69861 -0.005981 0.001809 -0.008752 1.22474 0.57860 20.66382 0.015142 -0.004587 0.003018 1.18500 7.86153 21.98710 0.017936 0.000918 -0.016645 4.82997 5.52889 20.66382 0.015142 -0.004587 0.003018 4.79024 2.91123 21.98710 0.017936 0.000918 -0.016645 1.71172 5.50831 20.71727 -0.012860 -0.030717 0.054259 1.78780 2.92226 21.97133 -0.028807 -0.015436 -0.011813 5.31696 0.55802 20.71727 -0.012860 -0.030717 0.054259 5.39304 7.87255 21.97133 -0.028807 -0.015436 -0.011813 3.31611 5.16092 23.13145 -0.003556 0.008088 -0.011146 3.26524 3.39805 19.37950 -0.005808 -0.000600 0.015967 6.92134 0.21063 23.13145 -0.003556 0.008088 -0.011146 6.87048 8.34834 19.37950 -0.005808 -0.000600 0.015967 0.93697 1.35905 17.17276 0.008561 -0.006544 -0.007016 5.83719 8.21144 13.38319 -0.005080 0.015578 0.014257 4.54221 6.30935 17.17276 0.008561 -0.006544 -0.007016 2.23195 3.26114 13.38319 -0.005080 0.015578 0.014257 1.88355 0.12573 17.02912 0.009120 -0.001054 -0.012730 4.82129 9.40178 13.89097 -0.008794 0.009227 -0.016033 5.48878 5.07602 17.02912 0.009120 -0.001054 -0.012730 1.21605 4.45149 13.89097 -0.008794 0.009227 -0.016033 1.19924 4.53877 16.25871 0.028986 0.030252 0.010024 5.80685 5.14304 13.91983 0.003481 0.010141 0.010751 4.80448 9.48907 16.25871 0.028986 0.030252 0.010024 2.20161 0.19275 13.91983 0.003481 0.010141 0.010751 1.54880 5.99711 16.59578 0.006053 -0.024194 0.002857 5.06600 3.85917 13.23519 -0.010018 0.000496 0.009412 5.15403 1.04682 16.59578 0.006053 -0.024194 0.002857 1.46077 8.80947 13.23519 -0.010018 0.000496 0.009412 1.50271 7.85063 15.54423 0.022633 -0.000670 0.005195 6.15095 1.98555 13.84559 0.018848 0.003413 0.010775 5.10794 2.90033 15.54423 0.022633 -0.000670 0.005195 2.54571 6.93585 13.84559 0.018848 0.003413 0.010775 0.23631 7.03873 15.19551 0.003352 0.001188 0.008891 0.37171 2.35001 14.49109 0.002185 -0.007046 -0.003101 3.84155 2.08844 15.19551 0.003352 0.001188 0.008891 3.97695 7.30031 14.49109 0.002185 -0.007046 -0.003101 1.07208 1.17256 19.86530 -0.005945 0.003137 -0.000481 1.15134 6.93837 21.61605 -0.005963 0.002600 0.004086 4.67731 6.12285 19.86530 -0.005945 0.003137 -0.000481 4.75657 1.98808 21.61605 -0.005963 0.002600 0.004086 2.04438 0.04562 20.46760 -0.024232 0.016802 0.012630 2.02989 8.19058 21.56830 -0.017164 -0.015113 -0.007517 5.64961 4.99592 20.46760 -0.024232 0.016802 0.012630 5.63512 3.24028 21.56830 -0.017164 -0.015113 -0.007517 0.89932 4.96401 20.51407 0.007622 0.001463 -0.002422 0.94144 3.21688 21.53614 0.013000 -0.005436 0.016099 4.50456 0.01371 20.51407 0.007622 0.001463 -0.002422 4.54667 8.16718 21.53614 0.013000 -0.005436 0.016099 1.87467 6.09708 19.90325 0.004606 0.017534 -0.040928 1.80057 1.96887 21.69910 0.000396 0.021240 0.006185 5.47991 1.14678 19.90325 0.004606 0.017534 -0.040928 5.40581 6.91916 21.69910 0.000396 0.021240 0.006185 2.71151 5.91213 23.26807 -0.004527 0.000175 -0.005489 2.44527 3.19429 18.87215 0.003068 -0.000159 -0.002595 6.31675 0.96184 23.26807 -0.004527 0.000175 -0.005489 6.05051 8.14459 18.87215 0.003068 -0.000159 -0.002595 -0.41214 -0.39020 23.88630 -0.016091 0.002492 -0.007932 0.44738 8.01612 18.88515 0.007851 -0.006152 -0.008663 3.19309 4.56009 23.88630 -0.016091 0.002492 -0.007932 4.05261 3.06583 18.88515 0.007851 -0.006152 -0.008663 ----------------------------------------------------------------------------------- total drift: 0.002453 -0.003151 -0.000136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8146842915 eV energy without entropy= -504.8146842915 energy(sigma->0) = -504.81468429 d Force = 0.7348808E-03[ 0.537E-03, 0.933E-03] d Energy = 0.7344895E-03 0.391E-06 d Force =-0.1206047E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1206046E+02-0.233E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000734 1 .order -0.000735 -0.000933 -0.000537 (g-gl).g = 0.559E-02 g.g = 0.489E-02 gl.gl = 0.369E-02 g(Force) = 0.489E-02 g(Stress)= 0.000E+00 ortho =-0.117E-03 gamma = 1.51604 trial = 0.19810 opt step = 0.46679 (harmonic = 0.46679) maximal distance =0.00591245 next E = -504.815049 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2095757E-02 (-0.8195539E-01) number of electron 319.9999997 magnetization augmentation part 24.2846739 magnetization free energy = -0.499471410610E+03 energy without entropy= -0.499471410610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1636832E-02 (-0.1751330E-02) number of electron 319.9999997 magnetization augmentation part 24.2849397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.499473047443E+03 energy without entropy= -0.499473047443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8682995E-04 (-0.3470375E-04) number of electron 319.9999997 magnetization augmentation part 24.2850654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 0.9703 2.0223 free energy = -0.499472960613E+03 energy without entropy= -0.499472960613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1553366E-05 (-0.4004202E-04) number of electron 319.9999997 magnetization augmentation part 24.2850036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.1734 0.9417 0.9417 free energy = -0.499472959059E+03 energy without entropy= -0.499472959059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 407( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5143855E-05 (-0.9102898E-05) number of electron 319.9999997 magnetization augmentation part 24.2850036 magnetization free energy = -0.499472953915E+03 energy without entropy= -0.499472953915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6426 2 -41.6426 3 -44.6507 4 -44.6507 5-100.1035 6 -96.0766 7-100.1035 8 -96.0766 9 -79.8673 10 -75.7390 11 -79.8673 12 -75.7390 13 -80.2090 14 -75.3520 15 -80.2090 16 -75.3520 17 -79.4507 18 -76.2068 19 -79.4507 20 -76.2068 21 -79.7781 22 -75.9779 23 -79.7781 24 -75.9779 25 -78.5454 26 -77.1295 27 -78.5454 28 -77.1295 29 -78.5160 30 -76.6573 31 -78.5160 32 -76.6573 33 -77.5675 34 -77.3168 35 -77.5675 36 -77.3168 37 -80.7848 38 -80.7499 39 -80.7848 40 -80.7499 41 -80.7459 42 -80.5971 43 -80.7459 44 -80.5971 45 -81.6384 46 -79.9105 47 -81.6384 48 -79.9105 49 -42.4974 50 -39.3709 51 -42.4974 52 -39.3709 53 -42.3061 54 -40.5996 55 -42.3061 56 -40.5996 57 -42.3291 58 -39.8834 59 -42.3291 60 -39.8834 61 -42.0545 62 -39.7962 63 -42.0545 64 -39.7962 65 -41.3975 66 -39.6683 67 -41.3975 68 -39.6683 69 -40.0315 70 -41.0597 71 -40.0315 72 -41.0597 73 -43.7853 74 -44.1838 75 -43.7853 76 -44.1838 77 -44.1447 78 -44.1481 79 -44.1447 80 -44.1481 81 -44.0926 82 -44.0702 83 -44.0926 84 -44.0702 85 -43.5224 86 -44.0832 87 -43.5224 88 -44.0832 89 -45.4560 90 -43.3098 91 -45.4560 92 -43.3098 93 -45.4694 94 -43.2533 95 -45.4694 96 -43.2533 E-fermi : -1.7194 XC(G=0): -4.2164 alpha+bet : -3.1374 Fermi energy: -1.7194370981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5617 2.00000 2 -28.5436 2.00000 3 -26.3364 2.00000 4 -26.3259 2.00000 5 -25.7455 2.00000 6 -25.6489 2.00000 7 -25.5530 2.00000 8 -25.4687 2.00000 9 -25.4446 2.00000 10 -25.2125 2.00000 11 -25.0975 2.00000 12 -25.0470 2.00000 13 -24.6454 2.00000 14 -24.6379 2.00000 15 -24.4873 2.00000 16 -24.4654 2.00000 17 -24.4132 2.00000 18 -24.3968 2.00000 19 -24.3588 2.00000 20 -24.3424 2.00000 21 -24.1706 2.00000 22 -24.0693 2.00000 23 -23.3331 2.00000 24 -23.3060 2.00000 25 -23.2173 2.00000 26 -23.2125 2.00000 27 -22.2009 2.00000 28 -22.2004 2.00000 29 -21.8420 2.00000 30 -21.8365 2.00000 31 -21.6613 2.00000 32 -21.5793 2.00000 33 -21.3269 2.00000 34 -21.2176 2.00000 35 -20.4236 2.00000 36 -20.3587 2.00000 37 -20.3230 2.00000 38 -20.2936 2.00000 39 -20.1539 2.00000 40 -20.0809 2.00000 41 -14.8534 2.00000 42 -14.4669 2.00000 43 -14.1859 2.00000 44 -14.1614 2.00000 45 -13.8823 2.00000 46 -13.7632 2.00000 47 -13.5045 2.00000 48 -13.1701 2.00000 49 -12.9749 2.00000 50 -12.8511 2.00000 51 -12.8499 2.00000 52 -12.8497 2.00000 53 -12.6305 2.00000 54 -12.5995 2.00000 55 -12.0587 2.00000 56 -11.8678 2.00000 57 -11.8166 2.00000 58 -11.6696 2.00000 59 -11.6197 2.00000 60 -11.3331 2.00000 61 -11.3098 2.00000 62 -11.2417 2.00000 63 -11.0779 2.00000 64 -10.9377 2.00000 65 -10.8380 2.00000 66 -10.7351 2.00000 67 -10.7310 2.00000 68 -10.7044 2.00000 69 -10.5985 2.00000 70 -10.5117 2.00000 71 -10.4056 2.00000 72 -10.2861 2.00000 73 -10.2096 2.00000 74 -10.0715 2.00000 75 -10.0477 2.00000 76 -10.0454 2.00000 77 -10.0011 2.00000 78 -9.7773 2.00000 79 -9.7596 2.00000 80 -9.7444 2.00000 81 -9.7333 2.00000 82 -9.6439 2.00000 83 -9.6101 2.00000 84 -9.4955 2.00000 85 -9.1812 2.00000 86 -8.8918 2.00000 87 -8.7615 2.00000 88 -8.6856 2.00000 89 -8.5419 2.00000 90 -8.4901 2.00000 91 -8.4798 2.00000 92 -8.3758 2.00000 93 -8.3745 2.00000 94 -8.3205 2.00000 95 -8.2393 2.00000 96 -8.2207 2.00000 97 -8.1214 2.00000 98 -8.1118 2.00000 99 -8.0052 2.00000 100 -7.9878 2.00000 101 -7.9327 2.00000 102 -7.9313 2.00000 103 -7.9185 2.00000 104 -7.8786 2.00000 105 -7.8540 2.00000 106 -7.8396 2.00000 107 -7.7780 2.00000 108 -7.7635 2.00000 109 -7.7432 2.00000 110 -7.5530 2.00000 111 -7.5494 2.00000 112 -7.5143 2.00000 113 -7.4926 2.00000 114 -7.3390 2.00000 115 -7.1847 2.00000 116 -6.9788 2.00000 117 -6.8205 2.00000 118 -6.8081 2.00000 119 -6.8010 2.00000 120 -6.7628 2.00000 121 -6.7205 2.00000 122 -6.6870 2.00000 123 -6.5356 2.00000 124 -6.5237 2.00000 125 -6.3583 2.00000 126 -6.3441 2.00000 127 -6.2640 2.00000 128 -6.2631 2.00000 129 -6.2095 2.00000 130 -6.0869 2.00000 131 -6.0602 2.00000 132 -6.0030 2.00000 133 -5.4096 2.00000 134 -5.3669 2.00000 135 -5.3589 2.00000 136 -5.2466 2.00000 137 -5.0959 2.00000 138 -5.0314 2.00000 139 -4.8948 2.00000 140 -4.7796 2.00000 141 -4.5427 2.00000 142 -4.5209 2.00000 143 -4.4742 2.00000 144 -4.3115 2.00000 145 -4.2978 2.00000 146 -4.2050 2.00000 147 -3.9648 2.00000 148 -3.9414 2.00000 149 -3.8453 2.00000 150 -3.8341 2.00000 151 -3.7365 2.00000 152 -3.7224 2.00000 153 -3.5679 2.00000 154 -3.4518 2.00000 155 -2.5020 2.00000 156 -2.4464 2.00000 157 -2.2933 2.00000 158 -2.1881 2.00000 159 -1.9876 2.00000 160 -1.9644 2.00000 161 -1.4742 0.00000 162 -0.2373 0.00000 163 0.0176 0.00000 164 0.4143 0.00000 165 1.0185 0.00000 166 1.2547 0.00000 167 1.5982 0.00000 168 1.8361 0.00000 169 1.9560 0.00000 170 1.9838 0.00000 171 2.0171 0.00000 172 2.3067 0.00000 173 2.4650 0.00000 174 2.4724 0.00000 175 2.6699 0.00000 176 2.7503 0.00000 177 2.8835 0.00000 178 2.9297 0.00000 179 2.9551 0.00000 180 3.0105 0.00000 181 3.0302 0.00000 182 3.1872 0.00000 183 3.2460 0.00000 184 3.3023 0.00000 185 3.4440 0.00000 186 3.4740 0.00000 187 3.5179 0.00000 188 3.7275 0.00000 189 3.7430 0.00000 190 3.7877 0.00000 191 3.8342 0.00000 192 3.9398 0.00000 193 4.1091 0.00000 194 4.1349 0.00000 195 4.1456 0.00000 196 4.2093 0.00000 197 4.2529 0.00000 198 4.4752 0.00000 199 4.4959 0.00000 200 4.5506 0.00000 201 4.7422 0.00000 202 5.0172 0.00000 203 5.0489 0.00000 204 5.0697 0.00000 205 5.1490 0.00000 206 5.2187 0.00000 207 5.2358 0.00000 208 5.2998 0.00000 209 5.3301 0.00000 210 5.3664 0.00000 211 5.4502 0.00000 212 5.5008 0.00000 213 5.5360 0.00000 214 5.5682 0.00000 215 5.6434 0.00000 216 5.6717 0.00000 217 5.7461 0.00000 218 5.7866 0.00000 219 5.7988 0.00000 220 5.8431 0.00000 221 5.8584 0.00000 222 5.9475 0.00000 223 5.9999 0.00000 224 6.0530 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5551 2.00000 2 -28.5460 2.00000 3 -26.3333 2.00000 4 -26.3280 2.00000 5 -25.7270 2.00000 6 -25.6809 2.00000 7 -25.5283 2.00000 8 -25.4880 2.00000 9 -25.3977 2.00000 10 -25.2825 2.00000 11 -25.0893 2.00000 12 -25.0649 2.00000 13 -24.6942 2.00000 14 -24.6833 2.00000 15 -24.4812 2.00000 16 -24.4740 2.00000 17 -24.4701 2.00000 18 -24.4588 2.00000 19 -24.2382 2.00000 20 -24.2056 2.00000 21 -24.1499 2.00000 22 -24.0726 2.00000 23 -23.3287 2.00000 24 -23.3152 2.00000 25 -23.2147 2.00000 26 -23.2126 2.00000 27 -22.1976 2.00000 28 -22.1970 2.00000 29 -21.8749 2.00000 30 -21.8743 2.00000 31 -21.6132 2.00000 32 -21.5724 2.00000 33 -21.2906 2.00000 34 -21.2389 2.00000 35 -20.4044 2.00000 36 -20.3676 2.00000 37 -20.3276 2.00000 38 -20.3170 2.00000 39 -20.1303 2.00000 40 -20.0939 2.00000 41 -14.8262 2.00000 42 -14.6528 2.00000 43 -14.1801 2.00000 44 -14.1672 2.00000 45 -13.8888 2.00000 46 -13.8145 2.00000 47 -13.3628 2.00000 48 -13.2821 2.00000 49 -13.1088 2.00000 50 -13.0691 2.00000 51 -12.8078 2.00000 52 -12.7838 2.00000 53 -12.5898 2.00000 54 -12.5313 2.00000 55 -11.9825 2.00000 56 -11.9449 2.00000 57 -11.6212 2.00000 58 -11.5403 2.00000 59 -11.5284 2.00000 60 -11.2959 2.00000 61 -11.2714 2.00000 62 -11.2697 2.00000 63 -11.0192 2.00000 64 -10.9342 2.00000 65 -10.8428 2.00000 66 -10.8050 2.00000 67 -10.7679 2.00000 68 -10.6574 2.00000 69 -10.5667 2.00000 70 -10.4988 2.00000 71 -10.3119 2.00000 72 -10.2517 2.00000 73 -10.1331 2.00000 74 -10.1093 2.00000 75 -10.0713 2.00000 76 -10.0183 2.00000 77 -9.9911 2.00000 78 -9.9899 2.00000 79 -9.7460 2.00000 80 -9.7452 2.00000 81 -9.7132 2.00000 82 -9.6089 2.00000 83 -9.5562 2.00000 84 -9.4604 2.00000 85 -9.1429 2.00000 86 -8.9078 2.00000 87 -8.8292 2.00000 88 -8.7182 2.00000 89 -8.5925 2.00000 90 -8.5535 2.00000 91 -8.3896 2.00000 92 -8.3664 2.00000 93 -8.3339 2.00000 94 -8.3058 2.00000 95 -8.2382 2.00000 96 -8.1812 2.00000 97 -8.1362 2.00000 98 -8.1240 2.00000 99 -8.0803 2.00000 100 -8.0512 2.00000 101 -8.0345 2.00000 102 -7.9935 2.00000 103 -7.9637 2.00000 104 -7.8567 2.00000 105 -7.8402 2.00000 106 -7.7860 2.00000 107 -7.7824 2.00000 108 -7.7234 2.00000 109 -7.6750 2.00000 110 -7.5751 2.00000 111 -7.5341 2.00000 112 -7.5322 2.00000 113 -7.4896 2.00000 114 -7.4880 2.00000 115 -7.1131 2.00000 116 -7.0612 2.00000 117 -6.8415 2.00000 118 -6.8404 2.00000 119 -6.7661 2.00000 120 -6.7324 2.00000 121 -6.7249 2.00000 122 -6.6901 2.00000 123 -6.4480 2.00000 124 -6.4445 2.00000 125 -6.3693 2.00000 126 -6.3535 2.00000 127 -6.3057 2.00000 128 -6.2373 2.00000 129 -6.2103 2.00000 130 -6.1842 2.00000 131 -6.1138 2.00000 132 -6.0929 2.00000 133 -5.4402 2.00000 134 -5.4114 2.00000 135 -5.3317 2.00000 136 -5.2559 2.00000 137 -5.0647 2.00000 138 -5.0281 2.00000 139 -4.8679 2.00000 140 -4.8211 2.00000 141 -4.5388 2.00000 142 -4.5345 2.00000 143 -4.4085 2.00000 144 -4.3412 2.00000 145 -4.3066 2.00000 146 -4.2764 2.00000 147 -3.9789 2.00000 148 -3.9730 2.00000 149 -3.8260 2.00000 150 -3.8038 2.00000 151 -3.7416 2.00000 152 -3.7398 2.00000 153 -3.5293 2.00000 154 -3.4708 2.00000 155 -2.4749 2.00000 156 -2.4487 2.00000 157 -2.2641 2.00000 158 -2.2120 2.00000 159 -1.9885 2.00000 160 -1.9774 2.00000 161 -1.1213 0.00000 162 -0.4068 0.00000 163 0.3577 0.00000 164 0.5463 0.00000 165 0.7246 0.00000 166 1.2382 0.00000 167 1.4577 0.00000 168 1.6914 0.00000 169 1.8548 0.00000 170 1.8812 0.00000 171 2.1793 0.00000 172 2.3495 0.00000 173 2.4699 0.00000 174 2.4874 0.00000 175 2.5862 0.00000 176 2.7126 0.00000 177 2.8365 0.00000 178 2.8838 0.00000 179 3.0682 0.00000 180 3.0845 0.00000 181 3.1204 0.00000 182 3.1656 0.00000 183 3.3065 0.00000 184 3.3780 0.00000 185 3.4077 0.00000 186 3.4794 0.00000 187 3.5255 0.00000 188 3.5927 0.00000 189 3.7877 0.00000 190 3.8490 0.00000 191 3.9394 0.00000 192 4.0069 0.00000 193 4.2182 0.00000 194 4.2749 0.00000 195 4.3525 0.00000 196 4.3668 0.00000 197 4.3839 0.00000 198 4.5166 0.00000 199 4.6112 0.00000 200 4.6326 0.00000 201 4.7700 0.00000 202 4.8013 0.00000 203 4.8812 0.00000 204 5.0141 0.00000 205 5.0404 0.00000 206 5.1037 0.00000 207 5.1560 0.00000 208 5.2371 0.00000 209 5.2848 0.00000 210 5.3829 0.00000 211 5.4200 0.00000 212 5.4383 0.00000 213 5.5636 0.00000 214 5.5799 0.00000 215 5.6584 0.00000 216 5.6999 0.00000 217 5.7461 0.00000 218 5.7764 0.00000 219 5.8110 0.00000 220 5.8347 0.00000 221 5.9024 0.00000 222 5.9223 0.00000 223 6.0223 0.00000 224 6.0422 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5527 2.00000 2 -28.5527 2.00000 3 -26.3310 2.00000 4 -26.3310 2.00000 5 -25.6930 2.00000 6 -25.6930 2.00000 7 -25.5661 2.00000 8 -25.5661 2.00000 9 -25.2485 2.00000 10 -25.2485 2.00000 11 -25.1067 2.00000 12 -25.1067 2.00000 13 -24.6400 2.00000 14 -24.6400 2.00000 15 -24.4765 2.00000 16 -24.4765 2.00000 17 -24.4043 2.00000 18 -24.4043 2.00000 19 -24.3515 2.00000 20 -24.3515 2.00000 21 -24.1157 2.00000 22 -24.1157 2.00000 23 -23.3202 2.00000 24 -23.3202 2.00000 25 -23.2148 2.00000 26 -23.2148 2.00000 27 -22.2007 2.00000 28 -22.2007 2.00000 29 -21.8405 2.00000 30 -21.8405 2.00000 31 -21.6186 2.00000 32 -21.6186 2.00000 33 -21.2762 2.00000 34 -21.2762 2.00000 35 -20.3876 2.00000 36 -20.3876 2.00000 37 -20.3070 2.00000 38 -20.3070 2.00000 39 -20.1186 2.00000 40 -20.1186 2.00000 41 -14.7109 2.00000 42 -14.7109 2.00000 43 -14.1728 2.00000 44 -14.1728 2.00000 45 -13.6534 2.00000 46 -13.6534 2.00000 47 -13.4740 2.00000 48 -13.4740 2.00000 49 -12.9292 2.00000 50 -12.9292 2.00000 51 -12.8255 2.00000 52 -12.8255 2.00000 53 -12.6584 2.00000 54 -12.6584 2.00000 55 -11.9250 2.00000 56 -11.9250 2.00000 57 -11.6822 2.00000 58 -11.6822 2.00000 59 -11.5050 2.00000 60 -11.5050 2.00000 61 -11.2985 2.00000 62 -11.2985 2.00000 63 -10.9771 2.00000 64 -10.9771 2.00000 65 -10.8144 2.00000 66 -10.8144 2.00000 67 -10.7635 2.00000 68 -10.7635 2.00000 69 -10.5686 2.00000 70 -10.5686 2.00000 71 -10.3318 2.00000 72 -10.3318 2.00000 73 -10.1208 2.00000 74 -10.1208 2.00000 75 -10.0399 2.00000 76 -10.0399 2.00000 77 -9.8569 2.00000 78 -9.8569 2.00000 79 -9.7504 2.00000 80 -9.7504 2.00000 81 -9.6876 2.00000 82 -9.6876 2.00000 83 -9.5841 2.00000 84 -9.5841 2.00000 85 -9.0076 2.00000 86 -9.0076 2.00000 87 -8.7136 2.00000 88 -8.7136 2.00000 89 -8.5207 2.00000 90 -8.5207 2.00000 91 -8.4647 2.00000 92 -8.4647 2.00000 93 -8.3302 2.00000 94 -8.3302 2.00000 95 -8.1925 2.00000 96 -8.1925 2.00000 97 -8.1378 2.00000 98 -8.1378 2.00000 99 -8.0413 2.00000 100 -8.0413 2.00000 101 -7.9836 2.00000 102 -7.9836 2.00000 103 -7.8708 2.00000 104 -7.8708 2.00000 105 -7.7856 2.00000 106 -7.7856 2.00000 107 -7.7484 2.00000 108 -7.7484 2.00000 109 -7.6077 2.00000 110 -7.6077 2.00000 111 -7.5182 2.00000 112 -7.5182 2.00000 113 -7.4858 2.00000 114 -7.4858 2.00000 115 -7.1289 2.00000 116 -7.1289 2.00000 117 -6.8931 2.00000 118 -6.8931 2.00000 119 -6.7297 2.00000 120 -6.7297 2.00000 121 -6.7130 2.00000 122 -6.7130 2.00000 123 -6.4681 2.00000 124 -6.4681 2.00000 125 -6.3360 2.00000 126 -6.3360 2.00000 127 -6.2409 2.00000 128 -6.2409 2.00000 129 -6.1876 2.00000 130 -6.1876 2.00000 131 -6.0368 2.00000 132 -6.0368 2.00000 133 -5.3675 2.00000 134 -5.3675 2.00000 135 -5.2993 2.00000 136 -5.2993 2.00000 137 -5.0724 2.00000 138 -5.0724 2.00000 139 -4.8302 2.00000 140 -4.8302 2.00000 141 -4.5203 2.00000 142 -4.5203 2.00000 143 -4.3674 2.00000 144 -4.3674 2.00000 145 -4.3011 2.00000 146 -4.3011 2.00000 147 -3.9667 2.00000 148 -3.9667 2.00000 149 -3.8087 2.00000 150 -3.8087 2.00000 151 -3.7604 2.00000 152 -3.7604 2.00000 153 -3.5035 2.00000 154 -3.5035 2.00000 155 -2.4664 2.00000 156 -2.4664 2.00000 157 -2.2407 2.00000 158 -2.2407 2.00000 159 -1.9808 2.00000 160 -1.9808 2.00000 161 -1.0406 0.00000 162 -1.0406 0.00000 163 0.4153 0.00000 164 0.4153 0.00000 165 1.2485 0.00000 166 1.2485 0.00000 167 1.5892 0.00000 168 1.5892 0.00000 169 1.9685 0.00000 170 1.9685 0.00000 171 2.1927 0.00000 172 2.1927 0.00000 173 2.5034 0.00000 174 2.5034 0.00000 175 2.6513 0.00000 176 2.6513 0.00000 177 2.8893 0.00000 178 2.8893 0.00000 179 2.9888 0.00000 180 2.9888 0.00000 181 3.1083 0.00000 182 3.1083 0.00000 183 3.2261 0.00000 184 3.2261 0.00000 185 3.4732 0.00000 186 3.4732 0.00000 187 3.5855 0.00000 188 3.5855 0.00000 189 3.6765 0.00000 190 3.6765 0.00000 191 3.9088 0.00000 192 3.9088 0.00000 193 4.2759 0.00000 194 4.2759 0.00000 195 4.3746 0.00000 196 4.3746 0.00000 197 4.4994 0.00000 198 4.4994 0.00000 199 4.6196 0.00000 200 4.6196 0.00000 201 4.8194 0.00000 202 4.8194 0.00000 203 4.9248 0.00000 204 4.9248 0.00000 205 5.0055 0.00000 206 5.0055 0.00000 207 5.2146 0.00000 208 5.2146 0.00000 209 5.2669 0.00000 210 5.2669 0.00000 211 5.4576 0.00000 212 5.4576 0.00000 213 5.5104 0.00000 214 5.5104 0.00000 215 5.6085 0.00000 216 5.6085 0.00000 217 5.7430 0.00000 218 5.7430 0.00000 219 5.8742 0.00000 220 5.8742 0.00000 221 5.9288 0.00000 222 5.9288 0.00000 223 6.0052 0.00000 224 6.0052 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5507 2.00000 2 -28.5504 2.00000 3 -26.3317 2.00000 4 -26.3293 2.00000 5 -25.6869 2.00000 6 -25.6735 2.00000 7 -25.5916 2.00000 8 -25.5807 2.00000 9 -25.2436 2.00000 10 -25.2254 2.00000 11 -25.1306 2.00000 12 -25.1214 2.00000 13 -24.7000 2.00000 14 -24.6959 2.00000 15 -24.4764 2.00000 16 -24.4751 2.00000 17 -24.4708 2.00000 18 -24.4565 2.00000 19 -24.2246 2.00000 20 -24.2236 2.00000 21 -24.1051 2.00000 22 -24.1050 2.00000 23 -23.3282 2.00000 24 -23.3150 2.00000 25 -23.2146 2.00000 26 -23.2137 2.00000 27 -22.1989 2.00000 28 -22.1959 2.00000 29 -21.8829 2.00000 30 -21.8718 2.00000 31 -21.6034 2.00000 32 -21.5695 2.00000 33 -21.2945 2.00000 34 -21.2420 2.00000 35 -20.4072 2.00000 36 -20.3667 2.00000 37 -20.3243 2.00000 38 -20.3188 2.00000 39 -20.1364 2.00000 40 -20.0875 2.00000 41 -14.7727 2.00000 42 -14.7421 2.00000 43 -14.1800 2.00000 44 -14.1656 2.00000 45 -13.7649 2.00000 46 -13.7537 2.00000 47 -13.4360 2.00000 48 -13.3932 2.00000 49 -13.1122 2.00000 50 -13.0753 2.00000 51 -12.8300 2.00000 52 -12.7846 2.00000 53 -12.5645 2.00000 54 -12.5635 2.00000 55 -11.8740 2.00000 56 -11.7963 2.00000 57 -11.7045 2.00000 58 -11.6821 2.00000 59 -11.4727 2.00000 60 -11.3362 2.00000 61 -11.3257 2.00000 62 -11.1748 2.00000 63 -11.0099 2.00000 64 -10.9377 2.00000 65 -10.8477 2.00000 66 -10.8280 2.00000 67 -10.7883 2.00000 68 -10.6784 2.00000 69 -10.6076 2.00000 70 -10.4332 2.00000 71 -10.2830 2.00000 72 -10.2365 2.00000 73 -10.1138 2.00000 74 -10.1132 2.00000 75 -10.0635 2.00000 76 -10.0075 2.00000 77 -10.0012 2.00000 78 -9.9758 2.00000 79 -9.7170 2.00000 80 -9.7072 2.00000 81 -9.7002 2.00000 82 -9.6737 2.00000 83 -9.5457 2.00000 84 -9.5367 2.00000 85 -9.0907 2.00000 86 -9.0452 2.00000 87 -8.7612 2.00000 88 -8.7577 2.00000 89 -8.6336 2.00000 90 -8.5596 2.00000 91 -8.3911 2.00000 92 -8.3618 2.00000 93 -8.3121 2.00000 94 -8.3043 2.00000 95 -8.2131 2.00000 96 -8.2020 2.00000 97 -8.1362 2.00000 98 -8.1276 2.00000 99 -8.1156 2.00000 100 -8.0766 2.00000 101 -8.0105 2.00000 102 -7.9944 2.00000 103 -7.9009 2.00000 104 -7.8727 2.00000 105 -7.7952 2.00000 106 -7.7837 2.00000 107 -7.6922 2.00000 108 -7.6771 2.00000 109 -7.6332 2.00000 110 -7.5968 2.00000 111 -7.5829 2.00000 112 -7.5082 2.00000 113 -7.4926 2.00000 114 -7.4468 2.00000 115 -7.2124 2.00000 116 -7.0679 2.00000 117 -7.0027 2.00000 118 -6.7842 2.00000 119 -6.7679 2.00000 120 -6.7381 2.00000 121 -6.7181 2.00000 122 -6.6644 2.00000 123 -6.4884 2.00000 124 -6.4029 2.00000 125 -6.3849 2.00000 126 -6.3088 2.00000 127 -6.3021 2.00000 128 -6.2517 2.00000 129 -6.2099 2.00000 130 -6.2037 2.00000 131 -6.0991 2.00000 132 -6.0984 2.00000 133 -5.4707 2.00000 134 -5.3790 2.00000 135 -5.3181 2.00000 136 -5.2350 2.00000 137 -5.0594 2.00000 138 -5.0222 2.00000 139 -4.8795 2.00000 140 -4.8488 2.00000 141 -4.5639 2.00000 142 -4.4680 2.00000 143 -4.4359 2.00000 144 -4.3637 2.00000 145 -4.2893 2.00000 146 -4.2744 2.00000 147 -3.9760 2.00000 148 -3.9661 2.00000 149 -3.8565 2.00000 150 -3.7844 2.00000 151 -3.7549 2.00000 152 -3.7470 2.00000 153 -3.5118 2.00000 154 -3.4715 2.00000 155 -2.4856 2.00000 156 -2.4465 2.00000 157 -2.2749 2.00000 158 -2.1960 2.00000 159 -1.9917 2.00000 160 -1.9699 2.00000 161 -0.8236 0.00000 162 -0.7289 0.00000 163 0.2760 0.00000 164 0.3150 0.00000 165 1.0095 0.00000 166 1.0586 0.00000 167 1.5277 0.00000 168 1.7104 0.00000 169 2.0612 0.00000 170 2.1029 0.00000 171 2.2787 0.00000 172 2.2802 0.00000 173 2.4310 0.00000 174 2.5712 0.00000 175 2.6810 0.00000 176 2.7030 0.00000 177 2.8006 0.00000 178 2.9186 0.00000 179 3.0381 0.00000 180 3.1154 0.00000 181 3.1389 0.00000 182 3.1639 0.00000 183 3.2659 0.00000 184 3.2785 0.00000 185 3.3467 0.00000 186 3.4635 0.00000 187 3.5472 0.00000 188 3.5816 0.00000 189 3.6759 0.00000 190 3.7059 0.00000 191 3.9404 0.00000 192 3.9559 0.00000 193 4.1622 0.00000 194 4.1632 0.00000 195 4.3096 0.00000 196 4.4044 0.00000 197 4.5209 0.00000 198 4.5315 0.00000 199 4.6753 0.00000 200 4.6812 0.00000 201 4.7936 0.00000 202 4.8429 0.00000 203 4.8774 0.00000 204 4.9612 0.00000 205 4.9734 0.00000 206 5.0063 0.00000 207 5.0711 0.00000 208 5.1811 0.00000 209 5.2179 0.00000 210 5.3449 0.00000 211 5.4064 0.00000 212 5.4705 0.00000 213 5.6003 0.00000 214 5.6076 0.00000 215 5.6468 0.00000 216 5.6499 0.00000 217 5.6958 0.00000 218 5.7203 0.00000 219 5.7647 0.00000 220 5.8393 0.00000 221 5.8612 0.00000 222 5.9036 0.00000 223 5.9335 0.00000 224 5.9899 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.973 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.002 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288992 Edisp (eV): -5.34211 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79422.27656 79853.51317-86375.03952 -392.10234 371.27475 328.43077 Hartree 84210.20746 84540.43910-78602.65954 -207.97667 180.09750 192.87330 E(xc) -1470.76722 -1470.07756 -1473.64516 -0.94531 1.02184 0.89531 Local ************************160615.04900 566.04125 -513.03456 -494.27723 n-local -843.12322 -834.82151 -857.07608 -2.53311 0.64211 0.98025 augment 207.65742 208.35521 219.75627 2.17549 -2.51604 -1.64373 Kinetic 6077.24695 6073.11327 6263.65020 35.88214 -37.40640 -27.93941 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78192 -6.61989 -5.92374 0.10468 -0.07618 -0.00705 ------------------------------------------------------------------------------------- Total 3.36414 0.41023 -3.14992 0.64614 0.00302 -0.68780 in kB 2.90393 0.35411 -2.71902 0.55775 0.00261 -0.59371 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.353E+01 0.253E+00 0.147E+03 -.280E+01 0.835E-01 -.149E+03 -.736E+00 -.329E+00 0.142E+01 -.147E-03 0.825E-04 -.139E-02 0.353E+01 0.253E+00 0.147E+03 -.280E+01 0.835E-01 -.149E+03 -.736E+00 -.329E+00 0.142E+01 -.147E-03 0.825E-04 -.139E-02 -.120E+01 0.827E+00 -.282E+03 0.983E+00 -.148E+01 0.281E+03 0.226E+00 0.676E+00 0.110E+01 -.994E-04 -.606E-04 -.144E-02 -.120E+01 0.827E+00 -.282E+03 0.983E+00 -.148E+01 0.281E+03 0.226E+00 0.676E+00 0.110E+01 -.994E-04 -.606E-04 -.144E-02 -.740E+01 -.523E+01 -.293E+03 0.621E+01 0.675E+01 0.287E+03 0.116E+01 -.159E+01 0.593E+01 -.200E-03 0.121E-02 -.363E-02 0.399E+01 0.324E+01 0.995E+03 -.514E+01 -.613E+01 -.100E+04 0.118E+01 0.291E+01 0.591E+01 0.145E-02 -.556E-03 -.320E-02 -.740E+01 -.523E+01 -.293E+03 0.621E+01 0.675E+01 0.287E+03 0.116E+01 -.159E+01 0.593E+01 -.200E-03 0.121E-02 -.363E-02 0.399E+01 0.324E+01 0.995E+03 -.514E+01 -.613E+01 -.100E+04 0.118E+01 0.291E+01 0.591E+01 0.145E-02 -.556E-03 -.320E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.952E+01 -.917E-03 -.435E-03 -.170E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.197E+02 -.854E-03 0.175E-02 -.498E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.952E+01 -.917E-03 -.435E-03 -.170E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.197E+02 -.854E-03 0.175E-02 -.498E-02 -.951E+01 -.846E+02 -.871E+03 0.107E+02 0.948E+02 0.902E+03 -.119E+01 -.102E+02 -.306E+02 -.216E-02 -.756E-03 -.282E-02 -.187E+02 0.235E+03 0.125E+04 0.225E+02 -.277E+03 -.128E+04 -.377E+01 0.423E+02 0.326E+02 0.440E-02 -.536E-02 -.400E-02 -.951E+01 -.846E+02 -.871E+03 0.107E+02 0.948E+02 0.902E+03 -.119E+01 -.102E+02 -.306E+02 -.216E-02 -.756E-03 -.282E-02 -.187E+02 0.235E+03 0.125E+04 0.225E+02 -.277E+03 -.128E+04 -.377E+01 0.423E+02 0.326E+02 0.440E-02 -.536E-02 -.400E-02 -.579E+00 -.208E+03 0.244E+02 0.145E+00 0.249E+03 -.543E+02 0.441E+00 -.416E+02 0.299E+02 -.310E-03 -.277E-02 -.121E-02 0.624E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.522E+01 0.134E+02 -.297E+02 0.426E-03 -.135E-02 0.135E-02 -.579E+00 -.208E+03 0.244E+02 0.145E+00 0.249E+03 -.543E+02 0.441E+00 -.416E+02 0.299E+02 -.310E-03 -.277E-02 -.121E-02 0.624E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.522E+01 0.134E+02 -.297E+02 0.426E-03 -.135E-02 0.135E-02 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.920E+01 0.103E-02 0.249E-02 -.378E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 0.483E-02 0.204E-02 -.271E-02 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.920E+01 0.103E-02 0.249E-02 -.378E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.732E+01 0.483E-02 0.204E-02 -.271E-02 -.113E+02 -.169E+02 0.201E+03 -.817E+00 0.109E+02 -.238E+03 0.121E+02 0.606E+01 0.363E+02 0.286E-02 -.611E-03 -.371E-02 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.890E+01 0.113E+02 -.269E+02 0.432E-02 -.162E-02 -.225E-02 -.113E+02 -.169E+02 0.201E+03 -.817E+00 0.109E+02 -.238E+03 0.121E+02 0.606E+01 0.363E+02 0.286E-02 -.611E-03 -.371E-02 0.199E+02 0.293E+02 0.602E+03 -.110E+02 -.406E+02 -.575E+03 -.890E+01 0.113E+02 -.269E+02 0.432E-02 -.162E-02 -.225E-02 -.328E+02 0.403E+02 0.938E+02 0.678E+02 -.523E+02 -.732E+02 -.351E+02 0.120E+02 -.205E+02 0.134E-02 -.555E-02 -.368E-02 0.475E+02 -.546E+02 0.750E+03 -.716E+02 0.631E+02 -.740E+03 0.241E+02 -.852E+01 -.991E+01 0.196E-02 0.178E-02 -.533E-02 -.328E+02 0.403E+02 0.938E+02 0.678E+02 -.523E+02 -.732E+02 -.351E+02 0.120E+02 -.205E+02 0.134E-02 -.555E-02 -.368E-02 0.475E+02 -.546E+02 0.750E+03 -.716E+02 0.631E+02 -.740E+03 0.241E+02 -.852E+01 -.991E+01 0.196E-02 0.178E-02 -.533E-02 0.531E+02 -.285E+02 0.178E+03 -.745E+02 0.390E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.405E-02 0.125E-02 -.305E-02 -.565E+02 -.114E+02 0.512E+03 0.421E+02 -.190E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.219E-02 0.584E-03 -.233E-02 0.531E+02 -.285E+02 0.178E+03 -.745E+02 0.390E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.405E-02 0.125E-02 -.305E-02 -.565E+02 -.114E+02 0.512E+03 0.421E+02 -.190E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.219E-02 0.584E-03 -.233E-02 0.200E+01 -.651E+01 -.766E+03 -.197E+02 0.816E+01 0.794E+03 0.177E+02 -.165E+01 -.280E+02 -.203E-02 0.212E-02 -.450E-02 0.362E+02 0.468E+01 -.109E+04 -.572E+02 0.109E+02 0.112E+04 0.210E+02 -.156E+02 -.287E+02 -.326E-02 -.298E-02 -.555E-02 0.200E+01 -.651E+01 -.766E+03 -.197E+02 0.816E+01 0.794E+03 0.177E+02 -.165E+01 -.280E+02 -.203E-02 0.212E-02 -.450E-02 0.362E+02 0.468E+01 -.109E+04 -.572E+02 0.109E+02 0.112E+04 0.210E+02 -.156E+02 -.287E+02 -.326E-02 -.298E-02 -.555E-02 0.131E+01 0.100E+00 -.776E+03 0.158E+02 0.245E+01 0.803E+03 -.171E+02 -.257E+01 -.266E+02 -.249E-02 -.455E-03 -.462E-02 -.342E+02 0.961E+01 -.108E+04 0.556E+02 0.818E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.317E-02 0.146E-03 -.347E-02 0.131E+01 0.100E+00 -.776E+03 0.158E+02 0.245E+01 0.803E+03 -.171E+02 -.257E+01 -.266E+02 -.249E-02 -.455E-03 -.462E-02 -.342E+02 0.961E+01 -.108E+04 0.556E+02 0.818E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.317E-02 0.146E-03 -.347E-02 -.378E+02 -.207E+02 -.111E+04 0.679E+02 0.180E+02 0.108E+04 -.302E+02 0.274E+01 0.291E+02 -.833E-02 0.527E-02 -.594E-02 0.435E+01 -.712E+01 -.397E+03 -.303E+01 0.221E+02 0.422E+03 -.132E+01 -.150E+02 -.250E+02 -.235E-02 -.809E-05 -.219E-02 -.378E+02 -.207E+02 -.111E+04 0.679E+02 0.180E+02 0.108E+04 -.302E+02 0.274E+01 0.291E+02 -.833E-02 0.527E-02 -.594E-02 0.435E+01 -.712E+01 -.397E+03 -.303E+01 0.221E+02 0.422E+03 -.132E+01 -.150E+02 -.250E+02 -.235E-02 -.809E-05 -.219E-02 0.132E+02 -.532E+02 -.234E+02 -.153E+02 0.596E+02 0.284E+02 0.218E+01 -.634E+01 -.496E+01 0.410E-04 0.143E-03 -.400E-03 0.227E+01 0.125E+02 0.173E+03 -.550E+00 -.153E+02 -.177E+03 -.173E+01 0.285E+01 0.435E+01 -.325E-04 -.555E-04 -.735E-03 0.132E+02 -.532E+02 -.234E+02 -.153E+02 0.596E+02 0.284E+02 0.218E+01 -.634E+01 -.496E+01 0.410E-04 0.143E-03 -.400E-03 0.227E+01 0.125E+02 0.173E+03 -.550E+00 -.153E+02 -.177E+03 -.173E+01 0.285E+01 0.435E+01 -.325E-04 -.555E-04 -.735E-03 -.476E+02 0.292E+02 -.797E+01 0.536E+02 -.335E+02 0.116E+02 -.597E+01 0.433E+01 -.364E+01 0.141E-03 -.869E-04 -.513E-03 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.291E+02 -.142E+03 0.539E+01 -.509E+01 0.250E+01 -.297E-03 0.177E-03 -.743E-03 -.476E+02 0.292E+02 -.797E+01 0.536E+02 -.335E+02 0.116E+02 -.597E+01 0.433E+01 -.364E+01 0.141E-03 -.869E-04 -.513E-03 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.291E+02 -.142E+03 0.539E+01 -.509E+01 0.250E+01 -.297E-03 0.177E-03 -.743E-03 0.566E+02 0.484E+02 0.625E+02 -.625E+02 -.531E+02 -.659E+02 0.592E+01 0.473E+01 0.338E+01 0.388E-03 0.659E-04 -.374E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.504E+00 0.196E-03 0.199E-03 -.666E-03 0.566E+02 0.484E+02 0.625E+02 -.625E+02 -.531E+02 -.659E+02 0.592E+01 0.473E+01 0.338E+01 0.388E-03 0.659E-04 -.374E-03 -.354E+02 -.232E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.618E+01 -.378E+01 -.504E+00 0.196E-03 0.199E-03 -.666E-03 0.257E+02 -.605E+02 0.208E+02 -.286E+02 0.680E+02 -.212E+02 0.281E+01 -.751E+01 0.397E+00 0.858E-04 -.466E-03 -.589E-03 -.103E+02 0.243E+02 0.191E+03 0.110E+02 -.300E+02 -.196E+03 -.756E+00 0.564E+01 0.464E+01 0.335E-04 -.223E-03 -.918E-03 0.257E+02 -.605E+02 0.208E+02 -.286E+02 0.680E+02 -.212E+02 0.281E+01 -.751E+01 0.397E+00 0.858E-04 -.466E-03 -.589E-03 -.103E+02 0.243E+02 0.191E+03 0.110E+02 -.300E+02 -.196E+03 -.756E+00 0.564E+01 0.464E+01 0.335E-04 -.223E-03 -.918E-03 -.694E+02 -.162E+02 0.708E+02 0.769E+02 0.172E+02 -.735E+02 -.744E+01 -.942E+00 0.275E+01 -.140E-03 0.124E-03 -.664E-03 -.545E+00 -.290E+01 0.159E+03 -.259E+01 0.344E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.149E-03 0.121E-03 -.506E-03 -.694E+02 -.162E+02 0.708E+02 0.769E+02 0.172E+02 -.735E+02 -.744E+01 -.942E+00 0.275E+01 -.140E-03 0.124E-03 -.664E-03 -.545E+00 -.290E+01 0.159E+03 -.259E+01 0.344E+01 -.164E+03 0.317E+01 -.529E+00 0.454E+01 0.149E-03 0.121E-03 -.506E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.388E+01 0.375E+01 -.189E-03 -.230E-03 -.974E-03 -.606E+02 -.342E+02 0.113E+03 0.675E+02 0.382E+02 -.115E+03 -.687E+01 -.390E+01 0.162E+01 -.503E-03 -.272E-03 -.573E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.388E+01 0.375E+01 -.189E-03 -.230E-03 -.974E-03 -.606E+02 -.342E+02 0.113E+03 0.675E+02 0.382E+02 -.115E+03 -.687E+01 -.390E+01 0.162E+01 -.503E-03 -.272E-03 -.573E-03 0.248E+01 -.211E+02 -.418E+02 -.363E+01 0.254E+02 0.361E+02 0.115E+01 -.428E+01 0.568E+01 0.131E-03 -.115E-03 -.193E-03 0.167E+02 0.613E+02 -.145E+03 -.170E+02 -.683E+02 0.143E+03 0.330E+00 0.706E+01 0.273E+01 -.608E-04 -.836E-05 -.536E-03 0.248E+01 -.211E+02 -.418E+02 -.363E+01 0.254E+02 0.361E+02 0.115E+01 -.428E+01 0.568E+01 0.131E-03 -.115E-03 -.193E-03 0.167E+02 0.613E+02 -.145E+03 -.170E+02 -.683E+02 0.143E+03 0.330E+00 0.706E+01 0.273E+01 -.608E-04 -.836E-05 -.536E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.179E+02 0.105E+03 -.618E+01 0.400E+01 0.136E+01 -.413E-04 0.276E-03 -.677E-03 -.508E+02 -.209E+02 -.151E+03 0.571E+02 0.234E+02 0.148E+03 -.633E+01 -.253E+01 0.303E+01 0.295E-03 -.505E-04 -.720E-03 -.487E+02 0.139E+02 -.106E+03 0.549E+02 -.179E+02 0.105E+03 -.618E+01 0.400E+01 0.136E+01 -.413E-04 0.276E-03 -.677E-03 -.508E+02 -.209E+02 -.151E+03 0.571E+02 0.234E+02 0.148E+03 -.633E+01 -.253E+01 0.303E+01 0.295E-03 -.505E-04 -.720E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.351E-03 -.224E-03 -.648E-03 0.509E+02 -.172E+02 -.147E+03 -.573E+02 0.195E+02 0.144E+03 0.641E+01 -.229E+01 0.320E+01 -.402E-04 -.236E-04 -.594E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.351E-03 -.224E-03 -.648E-03 0.509E+02 -.172E+02 -.147E+03 -.573E+02 0.195E+02 0.144E+03 0.641E+01 -.229E+01 0.320E+01 -.402E-04 -.236E-04 -.594E-03 -.287E+01 -.145E+02 -.453E+02 0.398E+01 0.184E+02 0.399E+02 -.113E+01 -.385E+01 0.536E+01 -.454E-04 0.127E-03 -.761E-03 -.137E+02 0.662E+02 -.155E+03 0.138E+02 -.737E+02 0.153E+03 -.136E+00 0.749E+01 0.202E+01 -.109E-03 -.941E-04 -.770E-03 -.287E+01 -.145E+02 -.453E+02 0.398E+01 0.184E+02 0.399E+02 -.113E+01 -.385E+01 0.536E+01 -.454E-04 0.127E-03 -.761E-03 -.137E+02 0.662E+02 -.155E+03 0.138E+02 -.737E+02 0.153E+03 -.136E+00 0.749E+01 0.202E+01 -.109E-03 -.941E-04 -.770E-03 0.491E+02 -.652E+02 -.200E+03 -.542E+02 0.718E+02 0.201E+03 0.508E+01 -.662E+01 -.974E+00 -.287E-03 0.613E-05 -.512E-03 0.390E+02 0.111E+02 -.339E+01 -.456E+02 -.127E+02 -.716E+00 0.667E+01 0.157E+01 0.407E+01 0.582E-05 0.301E-04 -.320E-03 0.491E+02 -.652E+02 -.200E+03 -.542E+02 0.718E+02 0.201E+03 0.508E+01 -.662E+01 -.974E+00 -.287E-03 0.613E-05 -.512E-03 0.390E+02 0.111E+02 -.339E+01 -.456E+02 -.127E+02 -.716E+00 0.667E+01 0.157E+01 0.407E+01 0.582E-05 0.301E-04 -.320E-03 0.908E+01 0.495E+02 -.249E+03 -.100E+02 -.549E+02 0.256E+03 0.922E+00 0.534E+01 -.649E+01 -.907E-04 -.361E-03 -.828E-04 -.335E+02 0.212E+02 -.549E+01 0.398E+02 -.239E+02 0.152E+01 -.634E+01 0.261E+01 0.393E+01 -.892E-04 0.200E-04 -.366E-03 0.908E+01 0.495E+02 -.249E+03 -.100E+02 -.549E+02 0.256E+03 0.922E+00 0.534E+01 -.649E+01 -.907E-04 -.361E-03 -.828E-04 -.335E+02 0.212E+02 -.549E+01 0.398E+02 -.239E+02 0.152E+01 -.634E+01 0.261E+01 0.393E+01 -.892E-04 0.200E-04 -.366E-03 ----------------------------------------------------------------------------------------------- 0.677E+01 0.240E+02 0.153E+03 0.568E-13 0.380E-12 -.219E-11 -.677E+01 -.240E+02 -.153E+03 0.345E-02 -.941E-02 -.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14544 -0.16194 15.14557 0.003077 0.019797 0.014972 3.45980 4.78836 15.14557 0.003077 0.019797 0.014972 6.88890 9.13768 21.21753 0.005086 0.022149 0.002766 3.28367 4.18738 21.21753 0.005086 0.022149 0.002766 3.21288 8.19926 19.00812 -0.023767 -0.068305 0.027100 3.91356 1.49524 12.65913 0.035912 0.021908 -0.030330 6.81811 3.24897 19.00812 -0.023767 -0.068305 0.027100 0.30833 6.44553 12.65913 0.035912 0.021908 -0.030330 0.84414 2.44577 18.79957 0.011325 0.018762 0.005806 6.41939 7.37154 12.31309 -0.000163 -0.008387 0.006621 4.44938 7.39606 18.79957 0.011325 0.018762 0.005806 2.81416 2.42124 12.31309 -0.000163 -0.008387 0.006621 3.27192 8.72138 20.49090 0.021377 0.014635 -0.003303 4.01969 0.32761 11.81795 -0.014746 0.011971 0.022809 6.87716 3.77109 20.49090 0.021377 0.014635 -0.003303 0.41446 5.27791 11.81795 -0.014746 0.011971 0.022809 3.12323 9.36654 18.16135 0.014233 0.044309 -0.025129 3.65328 0.99366 14.13009 -0.003356 -0.001902 0.010149 6.72847 4.41624 18.16135 0.014233 0.044309 -0.025129 0.04804 5.94396 14.13009 -0.003356 -0.001902 0.010149 2.03766 7.30329 18.90861 -0.013802 -0.014366 -0.003254 5.20993 2.27369 12.73816 -0.016823 -0.010406 0.015943 5.64289 2.35299 18.90861 -0.013802 -0.014366 -0.003254 1.60470 7.22399 12.73816 -0.016823 -0.010406 0.015943 1.17985 0.62903 16.57566 -0.006914 0.005327 0.003071 5.49933 8.75413 14.21392 0.020480 -0.048624 -0.058080 4.78508 5.57932 16.57566 -0.006914 0.005327 0.003071 1.89409 3.80384 14.21392 0.020480 -0.048624 -0.058080 1.90954 5.07980 16.65650 -0.047688 -0.001221 -0.021835 4.94907 4.63435 13.85754 -0.002370 -0.013342 -0.006377 5.51478 0.12951 16.65650 -0.047688 -0.001221 -0.021835 1.34384 9.58464 13.85754 -0.002370 -0.013342 -0.006377 0.58694 7.73786 15.88832 -0.004258 -0.013954 -0.017911 6.74827 1.87320 14.69991 -0.007067 -0.002212 -0.003077 4.19218 2.78757 15.88832 -0.004258 -0.013954 -0.017911 3.14303 6.82350 14.69991 -0.007067 -0.002212 -0.003077 1.22349 0.57869 20.66359 0.009277 -0.011651 0.030988 1.18352 7.86123 21.98666 0.022169 -0.007415 -0.021978 4.82872 5.52898 20.66359 0.009277 -0.011651 0.030988 4.78875 2.91094 21.98666 0.022169 -0.007415 -0.021978 1.71066 5.50830 20.71621 -0.018918 -0.032551 0.053082 1.78665 2.92224 21.97159 -0.042281 -0.006288 -0.020262 5.31590 0.55800 20.71621 -0.018918 -0.032551 0.053082 5.39188 7.87253 21.97159 -0.042281 -0.006288 -0.020262 3.31330 5.16171 23.13083 -0.011057 0.019153 -0.010306 3.26457 3.39806 19.37943 -0.010457 0.001187 0.019770 6.91853 0.21142 23.13083 -0.011057 0.019153 -0.010306 6.86981 8.34836 19.37943 -0.010457 0.001187 0.019770 0.93754 1.35918 17.17242 0.008316 -0.005987 -0.006442 5.83884 8.21034 13.38289 -0.006565 0.025539 0.038722 4.54277 6.30947 17.17242 0.008316 -0.005987 -0.006442 2.23361 3.26004 13.38289 -0.006565 0.025539 0.038722 1.88479 0.12636 17.02934 0.009410 -0.001934 -0.012608 4.82306 9.40066 13.88983 0.002188 0.001699 -0.004763 5.49003 5.07665 17.02934 0.009410 -0.001934 -0.012608 1.21782 4.45036 13.88983 0.002188 0.001699 -0.004763 1.20015 4.53822 16.25730 0.028959 0.027601 0.008074 5.80768 5.14404 13.92041 -0.002847 0.000125 0.007732 4.80539 9.48851 16.25730 0.028959 0.027601 0.008074 2.20244 0.19374 13.92041 -0.002847 0.000125 0.007732 1.54989 5.99559 16.59688 0.006462 -0.019066 0.002994 5.06680 3.85944 13.23521 -0.004045 -0.000936 0.007164 5.15513 1.04530 16.59688 0.006462 -0.019066 0.002994 1.46156 8.80973 13.23521 -0.004045 -0.000936 0.007164 1.50472 7.85007 15.54538 0.013749 -0.002445 0.009283 6.15212 1.98537 13.84684 0.016518 0.004329 0.006494 5.10995 2.89978 15.54538 0.013749 -0.002445 0.009283 2.54689 6.93566 13.84684 0.016518 0.004329 0.006494 0.23788 7.03869 15.19557 0.006861 0.006277 0.016320 0.37292 2.34922 14.49245 0.005756 -0.003824 -0.004617 3.84312 2.08840 15.19557 0.006861 0.006277 0.016320 3.97816 7.29951 14.49245 0.005756 -0.003824 -0.004617 1.07156 1.17316 19.86617 -0.009271 0.013012 -0.021317 1.14897 6.93804 21.61517 -0.003392 0.012310 0.007857 4.67680 6.12345 19.86617 -0.009271 0.013012 -0.021317 4.75421 1.98775 21.61517 -0.003392 0.012310 0.007857 2.04316 0.04581 20.46878 -0.015356 0.010725 0.006216 2.02869 8.18979 21.56750 -0.023246 -0.017355 -0.006436 5.64839 4.99611 20.46878 -0.015356 0.010725 0.006216 5.63393 3.23949 21.56750 -0.023246 -0.017355 -0.006436 0.89805 4.96406 20.51355 0.009425 0.002100 -0.000503 0.93993 3.21672 21.53597 0.025496 -0.008874 0.022589 4.50328 0.01376 20.51355 0.009425 0.002100 -0.000503 4.54517 8.16701 21.53597 0.025496 -0.008874 0.022589 1.87296 6.09727 19.90229 0.008801 0.019667 -0.042963 1.79993 1.96911 21.69889 -0.000503 0.017156 0.007069 5.47820 1.14698 19.90229 0.008801 0.019667 -0.042963 5.40516 6.91940 21.69889 -0.000503 0.017156 0.007069 2.71078 5.91554 23.26406 0.002273 -0.007515 -0.007551 2.44437 3.19484 18.87225 0.004352 -0.002076 -0.004769 6.31602 0.96524 23.26406 0.002273 -0.007515 -0.007551 6.04960 8.14514 18.87225 0.004352 -0.002076 -0.004769 -0.42030 -0.38748 23.88627 -0.015300 -0.000426 -0.007330 0.44668 8.01669 18.88488 0.012687 -0.008678 -0.012448 3.18494 4.56281 23.88627 -0.015300 -0.000426 -0.007330 4.05191 3.06640 18.88488 0.012687 -0.008678 -0.012448 ----------------------------------------------------------------------------------- total drift: 0.004385 -0.004461 0.000790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8150610100 eV energy without entropy= -504.8150610100 energy(sigma->0) = -504.81506101 d Force = 0.3778509E-03[ 0.275E-04, 0.728E-03] d Energy = 0.3767185E-03 0.113E-05 d Force =-0.1634473E+02[-0.163E+02,-0.164E+02] d Ewald =-0.1634473E+02-0.272E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6641260E-03 (-0.4086689E-01) number of electron 319.9999997 magnetization augmentation part 24.2858760 magnetization free energy = -0.499472294933E+03 energy without entropy= -0.499472294933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8324081E-03 (-0.9021280E-03) number of electron 319.9999997 magnetization augmentation part 24.2858141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 0.9522 free energy = -0.499473127341E+03 energy without entropy= -0.499473127341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4311508E-04 (-0.2004035E-04) number of electron 319.9999997 magnetization augmentation part 24.2858215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 0.9957 1.8023 free energy = -0.499473084226E+03 energy without entropy= -0.499473084226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1189183E-06 (-0.1715179E-04) number of electron 319.9999997 magnetization augmentation part 24.2858183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 2.0385 0.9803 0.9803 free energy = -0.499473084107E+03 energy without entropy= -0.499473084107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 408( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2125016E-06 (-0.3837425E-05) number of electron 319.9999997 magnetization augmentation part 24.2858183 magnetization free energy = -0.499473083895E+03 energy without entropy= -0.499473083895E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6436 2 -41.6436 3 -44.6495 4 -44.6495 5-100.1047 6 -96.0776 7-100.1047 8 -96.0776 9 -79.8704 10 -75.7400 11 -79.8704 12 -75.7400 13 -80.2050 14 -75.3575 15 -80.2050 16 -75.3575 17 -79.4482 18 -76.2025 19 -79.4482 20 -76.2025 21 -79.7836 22 -75.9807 23 -79.7836 24 -75.9807 25 -78.5468 26 -77.1313 27 -78.5468 28 -77.1313 29 -78.5189 30 -76.6572 31 -78.5189 32 -76.6572 33 -77.5654 34 -77.3202 35 -77.5654 36 -77.3202 37 -80.7841 38 -80.7491 39 -80.7841 40 -80.7491 41 -80.7429 42 -80.5974 43 -80.7429 44 -80.5974 45 -81.6358 46 -79.9109 47 -81.6358 48 -79.9109 49 -42.5021 50 -39.3788 51 -42.5021 52 -39.3788 53 -42.3059 54 -40.5948 55 -42.3059 56 -40.5948 57 -42.3430 58 -39.8806 59 -42.3430 60 -39.8806 61 -42.0628 62 -39.8001 63 -42.0628 64 -39.8001 65 -41.3936 66 -39.6732 67 -41.3936 68 -39.6732 69 -40.0293 70 -41.0620 71 -40.0293 72 -41.0620 73 -43.7827 74 -44.1852 75 -43.7827 76 -44.1852 77 -44.1490 78 -44.1506 79 -44.1490 80 -44.1506 81 -44.0940 82 -44.0762 83 -44.0940 84 -44.0762 85 -43.5093 86 -44.0884 87 -43.5093 88 -44.0884 89 -45.4552 90 -43.3101 91 -45.4552 92 -43.3101 93 -45.4650 94 -43.2497 95 -45.4650 96 -43.2497 E-fermi : -1.7190 XC(G=0): -4.2206 alpha+bet : -3.1374 Fermi energy: -1.7190469513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5607 2.00000 2 -28.5426 2.00000 3 -26.3342 2.00000 4 -26.3236 2.00000 5 -25.7455 2.00000 6 -25.6486 2.00000 7 -25.5527 2.00000 8 -25.4695 2.00000 9 -25.4455 2.00000 10 -25.2124 2.00000 11 -25.0978 2.00000 12 -25.0479 2.00000 13 -24.6439 2.00000 14 -24.6362 2.00000 15 -24.4882 2.00000 16 -24.4664 2.00000 17 -24.4169 2.00000 18 -24.3980 2.00000 19 -24.3582 2.00000 20 -24.3431 2.00000 21 -24.1660 2.00000 22 -24.0659 2.00000 23 -23.3376 2.00000 24 -23.3105 2.00000 25 -23.2242 2.00000 26 -23.2194 2.00000 27 -22.1994 2.00000 28 -22.1986 2.00000 29 -21.8449 2.00000 30 -21.8395 2.00000 31 -21.6633 2.00000 32 -21.5816 2.00000 33 -21.3264 2.00000 34 -21.2174 2.00000 35 -20.4275 2.00000 36 -20.3641 2.00000 37 -20.3263 2.00000 38 -20.2964 2.00000 39 -20.1491 2.00000 40 -20.0754 2.00000 41 -14.8531 2.00000 42 -14.4677 2.00000 43 -14.1826 2.00000 44 -14.1580 2.00000 45 -13.8808 2.00000 46 -13.7622 2.00000 47 -13.5034 2.00000 48 -13.1726 2.00000 49 -12.9763 2.00000 50 -12.8517 2.00000 51 -12.8512 2.00000 52 -12.8493 2.00000 53 -12.6323 2.00000 54 -12.6008 2.00000 55 -12.0582 2.00000 56 -11.8673 2.00000 57 -11.8168 2.00000 58 -11.6707 2.00000 59 -11.6216 2.00000 60 -11.3326 2.00000 61 -11.3088 2.00000 62 -11.2416 2.00000 63 -11.0825 2.00000 64 -10.9471 2.00000 65 -10.8404 2.00000 66 -10.7396 2.00000 67 -10.7331 2.00000 68 -10.7047 2.00000 69 -10.5974 2.00000 70 -10.5109 2.00000 71 -10.4047 2.00000 72 -10.2850 2.00000 73 -10.2088 2.00000 74 -10.0718 2.00000 75 -10.0478 2.00000 76 -10.0431 2.00000 77 -10.0024 2.00000 78 -9.7766 2.00000 79 -9.7596 2.00000 80 -9.7435 2.00000 81 -9.7343 2.00000 82 -9.6438 2.00000 83 -9.6116 2.00000 84 -9.4968 2.00000 85 -9.1828 2.00000 86 -8.8930 2.00000 87 -8.7630 2.00000 88 -8.6850 2.00000 89 -8.5415 2.00000 90 -8.4903 2.00000 91 -8.4780 2.00000 92 -8.3746 2.00000 93 -8.3729 2.00000 94 -8.3192 2.00000 95 -8.2386 2.00000 96 -8.2209 2.00000 97 -8.1215 2.00000 98 -8.1106 2.00000 99 -8.0054 2.00000 100 -7.9875 2.00000 101 -7.9317 2.00000 102 -7.9312 2.00000 103 -7.9184 2.00000 104 -7.8793 2.00000 105 -7.8541 2.00000 106 -7.8389 2.00000 107 -7.7767 2.00000 108 -7.7635 2.00000 109 -7.7428 2.00000 110 -7.5529 2.00000 111 -7.5507 2.00000 112 -7.5150 2.00000 113 -7.4930 2.00000 114 -7.3396 2.00000 115 -7.1845 2.00000 116 -6.9784 2.00000 117 -6.8238 2.00000 118 -6.8084 2.00000 119 -6.8035 2.00000 120 -6.7629 2.00000 121 -6.7205 2.00000 122 -6.6871 2.00000 123 -6.5350 2.00000 124 -6.5252 2.00000 125 -6.3597 2.00000 126 -6.3458 2.00000 127 -6.2641 2.00000 128 -6.2626 2.00000 129 -6.2090 2.00000 130 -6.0878 2.00000 131 -6.0618 2.00000 132 -6.0048 2.00000 133 -5.4112 2.00000 134 -5.3691 2.00000 135 -5.3606 2.00000 136 -5.2490 2.00000 137 -5.0957 2.00000 138 -5.0308 2.00000 139 -4.8969 2.00000 140 -4.7808 2.00000 141 -4.5444 2.00000 142 -4.5220 2.00000 143 -4.4740 2.00000 144 -4.3109 2.00000 145 -4.2977 2.00000 146 -4.2050 2.00000 147 -3.9674 2.00000 148 -3.9437 2.00000 149 -3.8467 2.00000 150 -3.8361 2.00000 151 -3.7384 2.00000 152 -3.7231 2.00000 153 -3.5685 2.00000 154 -3.4523 2.00000 155 -2.5026 2.00000 156 -2.4472 2.00000 157 -2.2964 2.00000 158 -2.1909 2.00000 159 -1.9909 2.00000 160 -1.9677 2.00000 161 -1.4719 0.00000 162 -0.2348 0.00000 163 0.0182 0.00000 164 0.4166 0.00000 165 1.0195 0.00000 166 1.2553 0.00000 167 1.6008 0.00000 168 1.8377 0.00000 169 1.9567 0.00000 170 1.9848 0.00000 171 2.0189 0.00000 172 2.3083 0.00000 173 2.4643 0.00000 174 2.4726 0.00000 175 2.6684 0.00000 176 2.7509 0.00000 177 2.8835 0.00000 178 2.9288 0.00000 179 2.9539 0.00000 180 3.0081 0.00000 181 3.0305 0.00000 182 3.1868 0.00000 183 3.2476 0.00000 184 3.3043 0.00000 185 3.4452 0.00000 186 3.4763 0.00000 187 3.5167 0.00000 188 3.7272 0.00000 189 3.7438 0.00000 190 3.7865 0.00000 191 3.8365 0.00000 192 3.9401 0.00000 193 4.1100 0.00000 194 4.1315 0.00000 195 4.1460 0.00000 196 4.2098 0.00000 197 4.2529 0.00000 198 4.4708 0.00000 199 4.4970 0.00000 200 4.5505 0.00000 201 4.7396 0.00000 202 5.0195 0.00000 203 5.0505 0.00000 204 5.0712 0.00000 205 5.1462 0.00000 206 5.2179 0.00000 207 5.2348 0.00000 208 5.3017 0.00000 209 5.3286 0.00000 210 5.3670 0.00000 211 5.4524 0.00000 212 5.5016 0.00000 213 5.5345 0.00000 214 5.5678 0.00000 215 5.6394 0.00000 216 5.6692 0.00000 217 5.7436 0.00000 218 5.7883 0.00000 219 5.7999 0.00000 220 5.8446 0.00000 221 5.8585 0.00000 222 5.9454 0.00000 223 5.9954 0.00000 224 6.0532 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5540 2.00000 2 -28.5450 2.00000 3 -26.3311 2.00000 4 -26.3257 2.00000 5 -25.7270 2.00000 6 -25.6808 2.00000 7 -25.5283 2.00000 8 -25.4885 2.00000 9 -25.3982 2.00000 10 -25.2826 2.00000 11 -25.0898 2.00000 12 -25.0658 2.00000 13 -24.6951 2.00000 14 -24.6836 2.00000 15 -24.4820 2.00000 16 -24.4721 2.00000 17 -24.4710 2.00000 18 -24.4571 2.00000 19 -24.2385 2.00000 20 -24.2076 2.00000 21 -24.1460 2.00000 22 -24.0704 2.00000 23 -23.3332 2.00000 24 -23.3198 2.00000 25 -23.2216 2.00000 26 -23.2194 2.00000 27 -22.1960 2.00000 28 -22.1953 2.00000 29 -21.8780 2.00000 30 -21.8772 2.00000 31 -21.6153 2.00000 32 -21.5746 2.00000 33 -21.2903 2.00000 34 -21.2386 2.00000 35 -20.4082 2.00000 36 -20.3725 2.00000 37 -20.3312 2.00000 38 -20.3201 2.00000 39 -20.1253 2.00000 40 -20.0887 2.00000 41 -14.8262 2.00000 42 -14.6533 2.00000 43 -14.1767 2.00000 44 -14.1637 2.00000 45 -13.8875 2.00000 46 -13.8135 2.00000 47 -13.3622 2.00000 48 -13.2828 2.00000 49 -13.1093 2.00000 50 -13.0698 2.00000 51 -12.8099 2.00000 52 -12.7851 2.00000 53 -12.5916 2.00000 54 -12.5326 2.00000 55 -11.9822 2.00000 56 -11.9452 2.00000 57 -11.6209 2.00000 58 -11.5408 2.00000 59 -11.5285 2.00000 60 -11.2965 2.00000 61 -11.2712 2.00000 62 -11.2694 2.00000 63 -11.0238 2.00000 64 -10.9427 2.00000 65 -10.8455 2.00000 66 -10.8070 2.00000 67 -10.7715 2.00000 68 -10.6580 2.00000 69 -10.5650 2.00000 70 -10.4973 2.00000 71 -10.3112 2.00000 72 -10.2509 2.00000 73 -10.1321 2.00000 74 -10.1082 2.00000 75 -10.0707 2.00000 76 -10.0194 2.00000 77 -9.9925 2.00000 78 -9.9899 2.00000 79 -9.7455 2.00000 80 -9.7455 2.00000 81 -9.7127 2.00000 82 -9.6085 2.00000 83 -9.5580 2.00000 84 -9.4624 2.00000 85 -9.1440 2.00000 86 -8.9091 2.00000 87 -8.8299 2.00000 88 -8.7176 2.00000 89 -8.5926 2.00000 90 -8.5542 2.00000 91 -8.3881 2.00000 92 -8.3651 2.00000 93 -8.3328 2.00000 94 -8.3048 2.00000 95 -8.2371 2.00000 96 -8.1814 2.00000 97 -8.1366 2.00000 98 -8.1231 2.00000 99 -8.0803 2.00000 100 -8.0509 2.00000 101 -8.0338 2.00000 102 -7.9928 2.00000 103 -7.9631 2.00000 104 -7.8564 2.00000 105 -7.8406 2.00000 106 -7.7863 2.00000 107 -7.7825 2.00000 108 -7.7223 2.00000 109 -7.6743 2.00000 110 -7.5751 2.00000 111 -7.5343 2.00000 112 -7.5330 2.00000 113 -7.4906 2.00000 114 -7.4887 2.00000 115 -7.1135 2.00000 116 -7.0612 2.00000 117 -6.8423 2.00000 118 -6.8418 2.00000 119 -6.7680 2.00000 120 -6.7329 2.00000 121 -6.7255 2.00000 122 -6.6911 2.00000 123 -6.4492 2.00000 124 -6.4440 2.00000 125 -6.3709 2.00000 126 -6.3549 2.00000 127 -6.3074 2.00000 128 -6.2360 2.00000 129 -6.2093 2.00000 130 -6.1850 2.00000 131 -6.1149 2.00000 132 -6.0938 2.00000 133 -5.4423 2.00000 134 -5.4137 2.00000 135 -5.3333 2.00000 136 -5.2580 2.00000 137 -5.0642 2.00000 138 -5.0275 2.00000 139 -4.8698 2.00000 140 -4.8225 2.00000 141 -4.5404 2.00000 142 -4.5357 2.00000 143 -4.4084 2.00000 144 -4.3408 2.00000 145 -4.3065 2.00000 146 -4.2764 2.00000 147 -3.9812 2.00000 148 -3.9756 2.00000 149 -3.8277 2.00000 150 -3.8059 2.00000 151 -3.7425 2.00000 152 -3.7413 2.00000 153 -3.5297 2.00000 154 -3.4712 2.00000 155 -2.4756 2.00000 156 -2.4494 2.00000 157 -2.2671 2.00000 158 -2.2149 2.00000 159 -1.9918 2.00000 160 -1.9807 2.00000 161 -1.1190 0.00000 162 -0.4043 0.00000 163 0.3585 0.00000 164 0.5486 0.00000 165 0.7262 0.00000 166 1.2403 0.00000 167 1.4585 0.00000 168 1.6917 0.00000 169 1.8552 0.00000 170 1.8826 0.00000 171 2.1791 0.00000 172 2.3490 0.00000 173 2.4700 0.00000 174 2.4889 0.00000 175 2.5853 0.00000 176 2.7131 0.00000 177 2.8383 0.00000 178 2.8830 0.00000 179 3.0662 0.00000 180 3.0842 0.00000 181 3.1196 0.00000 182 3.1657 0.00000 183 3.3073 0.00000 184 3.3783 0.00000 185 3.4085 0.00000 186 3.4805 0.00000 187 3.5269 0.00000 188 3.5929 0.00000 189 3.7878 0.00000 190 3.8505 0.00000 191 3.9412 0.00000 192 4.0065 0.00000 193 4.2199 0.00000 194 4.2778 0.00000 195 4.3498 0.00000 196 4.3662 0.00000 197 4.3841 0.00000 198 4.5152 0.00000 199 4.6128 0.00000 200 4.6333 0.00000 201 4.7695 0.00000 202 4.8019 0.00000 203 4.8795 0.00000 204 5.0165 0.00000 205 5.0424 0.00000 206 5.1006 0.00000 207 5.1543 0.00000 208 5.2376 0.00000 209 5.2821 0.00000 210 5.3823 0.00000 211 5.4169 0.00000 212 5.4364 0.00000 213 5.5650 0.00000 214 5.5826 0.00000 215 5.6595 0.00000 216 5.6988 0.00000 217 5.7459 0.00000 218 5.7754 0.00000 219 5.8105 0.00000 220 5.8322 0.00000 221 5.8990 0.00000 222 5.9239 0.00000 223 6.0199 0.00000 224 6.0437 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5517 2.00000 2 -28.5517 2.00000 3 -26.3288 2.00000 4 -26.3288 2.00000 5 -25.6927 2.00000 6 -25.6927 2.00000 7 -25.5669 2.00000 8 -25.5669 2.00000 9 -25.2482 2.00000 10 -25.2482 2.00000 11 -25.1077 2.00000 12 -25.1077 2.00000 13 -24.6384 2.00000 14 -24.6384 2.00000 15 -24.4774 2.00000 16 -24.4774 2.00000 17 -24.4069 2.00000 18 -24.4069 2.00000 19 -24.3512 2.00000 20 -24.3512 2.00000 21 -24.1119 2.00000 22 -24.1119 2.00000 23 -23.3246 2.00000 24 -23.3246 2.00000 25 -23.2218 2.00000 26 -23.2218 2.00000 27 -22.1991 2.00000 28 -22.1991 2.00000 29 -21.8434 2.00000 30 -21.8434 2.00000 31 -21.6208 2.00000 32 -21.6208 2.00000 33 -21.2757 2.00000 34 -21.2757 2.00000 35 -20.3924 2.00000 36 -20.3924 2.00000 37 -20.3101 2.00000 38 -20.3101 2.00000 39 -20.1133 2.00000 40 -20.1133 2.00000 41 -14.7109 2.00000 42 -14.7109 2.00000 43 -14.1694 2.00000 44 -14.1694 2.00000 45 -13.6518 2.00000 46 -13.6518 2.00000 47 -13.4749 2.00000 48 -13.4749 2.00000 49 -12.9306 2.00000 50 -12.9306 2.00000 51 -12.8257 2.00000 52 -12.8257 2.00000 53 -12.6604 2.00000 54 -12.6604 2.00000 55 -11.9247 2.00000 56 -11.9247 2.00000 57 -11.6830 2.00000 58 -11.6830 2.00000 59 -11.5055 2.00000 60 -11.5055 2.00000 61 -11.2980 2.00000 62 -11.2980 2.00000 63 -10.9833 2.00000 64 -10.9833 2.00000 65 -10.8185 2.00000 66 -10.8185 2.00000 67 -10.7646 2.00000 68 -10.7646 2.00000 69 -10.5673 2.00000 70 -10.5673 2.00000 71 -10.3309 2.00000 72 -10.3309 2.00000 73 -10.1201 2.00000 74 -10.1201 2.00000 75 -10.0411 2.00000 76 -10.0411 2.00000 77 -9.8560 2.00000 78 -9.8560 2.00000 79 -9.7499 2.00000 80 -9.7499 2.00000 81 -9.6877 2.00000 82 -9.6877 2.00000 83 -9.5857 2.00000 84 -9.5857 2.00000 85 -9.0087 2.00000 86 -9.0087 2.00000 87 -8.7139 2.00000 88 -8.7139 2.00000 89 -8.5200 2.00000 90 -8.5200 2.00000 91 -8.4643 2.00000 92 -8.4643 2.00000 93 -8.3286 2.00000 94 -8.3286 2.00000 95 -8.1922 2.00000 96 -8.1922 2.00000 97 -8.1374 2.00000 98 -8.1374 2.00000 99 -8.0405 2.00000 100 -8.0405 2.00000 101 -7.9839 2.00000 102 -7.9839 2.00000 103 -7.8705 2.00000 104 -7.8705 2.00000 105 -7.7851 2.00000 106 -7.7851 2.00000 107 -7.7478 2.00000 108 -7.7478 2.00000 109 -7.6085 2.00000 110 -7.6085 2.00000 111 -7.5183 2.00000 112 -7.5183 2.00000 113 -7.4872 2.00000 114 -7.4872 2.00000 115 -7.1285 2.00000 116 -7.1285 2.00000 117 -6.8938 2.00000 118 -6.8938 2.00000 119 -6.7312 2.00000 120 -6.7312 2.00000 121 -6.7137 2.00000 122 -6.7137 2.00000 123 -6.4690 2.00000 124 -6.4690 2.00000 125 -6.3371 2.00000 126 -6.3371 2.00000 127 -6.2400 2.00000 128 -6.2400 2.00000 129 -6.1885 2.00000 130 -6.1885 2.00000 131 -6.0386 2.00000 132 -6.0386 2.00000 133 -5.3694 2.00000 134 -5.3694 2.00000 135 -5.3015 2.00000 136 -5.3015 2.00000 137 -5.0719 2.00000 138 -5.0719 2.00000 139 -4.8318 2.00000 140 -4.8318 2.00000 141 -4.5217 2.00000 142 -4.5217 2.00000 143 -4.3670 2.00000 144 -4.3670 2.00000 145 -4.3011 2.00000 146 -4.3011 2.00000 147 -3.9692 2.00000 148 -3.9692 2.00000 149 -3.8108 2.00000 150 -3.8108 2.00000 151 -3.7612 2.00000 152 -3.7612 2.00000 153 -3.5041 2.00000 154 -3.5041 2.00000 155 -2.4671 2.00000 156 -2.4671 2.00000 157 -2.2436 2.00000 158 -2.2436 2.00000 159 -1.9841 2.00000 160 -1.9841 2.00000 161 -1.0383 0.00000 162 -1.0383 0.00000 163 0.4161 0.00000 164 0.4161 0.00000 165 1.2499 0.00000 166 1.2499 0.00000 167 1.5901 0.00000 168 1.5901 0.00000 169 1.9703 0.00000 170 1.9703 0.00000 171 2.1942 0.00000 172 2.1942 0.00000 173 2.5047 0.00000 174 2.5047 0.00000 175 2.6512 0.00000 176 2.6512 0.00000 177 2.8898 0.00000 178 2.8898 0.00000 179 2.9884 0.00000 180 2.9884 0.00000 181 3.1075 0.00000 182 3.1075 0.00000 183 3.2249 0.00000 184 3.2249 0.00000 185 3.4742 0.00000 186 3.4742 0.00000 187 3.5851 0.00000 188 3.5851 0.00000 189 3.6775 0.00000 190 3.6775 0.00000 191 3.9091 0.00000 192 3.9091 0.00000 193 4.2755 0.00000 194 4.2755 0.00000 195 4.3743 0.00000 196 4.3743 0.00000 197 4.4959 0.00000 198 4.4959 0.00000 199 4.6191 0.00000 200 4.6191 0.00000 201 4.8203 0.00000 202 4.8203 0.00000 203 4.9251 0.00000 204 4.9251 0.00000 205 5.0006 0.00000 206 5.0006 0.00000 207 5.2151 0.00000 208 5.2151 0.00000 209 5.2677 0.00000 210 5.2677 0.00000 211 5.4562 0.00000 212 5.4562 0.00000 213 5.5083 0.00000 214 5.5083 0.00000 215 5.6084 0.00000 216 5.6084 0.00000 217 5.7433 0.00000 218 5.7433 0.00000 219 5.8771 0.00000 220 5.8771 0.00000 221 5.9289 0.00000 222 5.9289 0.00000 223 6.0074 0.00000 224 6.0074 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5496 2.00000 2 -28.5494 2.00000 3 -26.3295 2.00000 4 -26.3271 2.00000 5 -25.6870 2.00000 6 -25.6725 2.00000 7 -25.5930 2.00000 8 -25.5810 2.00000 9 -25.2424 2.00000 10 -25.2267 2.00000 11 -25.1296 2.00000 12 -25.1236 2.00000 13 -24.7010 2.00000 14 -24.6964 2.00000 15 -24.4773 2.00000 16 -24.4759 2.00000 17 -24.4692 2.00000 18 -24.4544 2.00000 19 -24.2254 2.00000 20 -24.2243 2.00000 21 -24.1026 2.00000 22 -24.1024 2.00000 23 -23.3326 2.00000 24 -23.3197 2.00000 25 -23.2213 2.00000 26 -23.2206 2.00000 27 -22.1971 2.00000 28 -22.1943 2.00000 29 -21.8859 2.00000 30 -21.8746 2.00000 31 -21.6057 2.00000 32 -21.5716 2.00000 33 -21.2941 2.00000 34 -21.2417 2.00000 35 -20.4110 2.00000 36 -20.3716 2.00000 37 -20.3272 2.00000 38 -20.3225 2.00000 39 -20.1310 2.00000 40 -20.0826 2.00000 41 -14.7721 2.00000 42 -14.7432 2.00000 43 -14.1766 2.00000 44 -14.1621 2.00000 45 -13.7610 2.00000 46 -13.7546 2.00000 47 -13.4377 2.00000 48 -13.3923 2.00000 49 -13.1130 2.00000 50 -13.0754 2.00000 51 -12.8318 2.00000 52 -12.7865 2.00000 53 -12.5656 2.00000 54 -12.5655 2.00000 55 -11.8746 2.00000 56 -11.7955 2.00000 57 -11.7050 2.00000 58 -11.6816 2.00000 59 -11.4735 2.00000 60 -11.3356 2.00000 61 -11.3261 2.00000 62 -11.1748 2.00000 63 -11.0146 2.00000 64 -10.9446 2.00000 65 -10.8511 2.00000 66 -10.8317 2.00000 67 -10.7905 2.00000 68 -10.6793 2.00000 69 -10.6062 2.00000 70 -10.4314 2.00000 71 -10.2826 2.00000 72 -10.2357 2.00000 73 -10.1135 2.00000 74 -10.1123 2.00000 75 -10.0626 2.00000 76 -10.0086 2.00000 77 -10.0019 2.00000 78 -9.9756 2.00000 79 -9.7166 2.00000 80 -9.7070 2.00000 81 -9.6997 2.00000 82 -9.6747 2.00000 83 -9.5475 2.00000 84 -9.5384 2.00000 85 -9.0913 2.00000 86 -9.0465 2.00000 87 -8.7608 2.00000 88 -8.7582 2.00000 89 -8.6336 2.00000 90 -8.5604 2.00000 91 -8.3894 2.00000 92 -8.3600 2.00000 93 -8.3107 2.00000 94 -8.3036 2.00000 95 -8.2134 2.00000 96 -8.2006 2.00000 97 -8.1356 2.00000 98 -8.1269 2.00000 99 -8.1162 2.00000 100 -8.0769 2.00000 101 -8.0109 2.00000 102 -7.9940 2.00000 103 -7.9001 2.00000 104 -7.8727 2.00000 105 -7.7949 2.00000 106 -7.7831 2.00000 107 -7.6916 2.00000 108 -7.6766 2.00000 109 -7.6346 2.00000 110 -7.5969 2.00000 111 -7.5832 2.00000 112 -7.5086 2.00000 113 -7.4932 2.00000 114 -7.4481 2.00000 115 -7.2120 2.00000 116 -7.0677 2.00000 117 -7.0035 2.00000 118 -6.7854 2.00000 119 -6.7695 2.00000 120 -6.7384 2.00000 121 -6.7195 2.00000 122 -6.6641 2.00000 123 -6.4899 2.00000 124 -6.4042 2.00000 125 -6.3861 2.00000 126 -6.3100 2.00000 127 -6.3036 2.00000 128 -6.2512 2.00000 129 -6.2092 2.00000 130 -6.2036 2.00000 131 -6.1002 2.00000 132 -6.0994 2.00000 133 -5.4727 2.00000 134 -5.3811 2.00000 135 -5.3197 2.00000 136 -5.2373 2.00000 137 -5.0589 2.00000 138 -5.0218 2.00000 139 -4.8813 2.00000 140 -4.8500 2.00000 141 -4.5654 2.00000 142 -4.4690 2.00000 143 -4.4364 2.00000 144 -4.3635 2.00000 145 -4.2893 2.00000 146 -4.2743 2.00000 147 -3.9779 2.00000 148 -3.9688 2.00000 149 -3.8585 2.00000 150 -3.7861 2.00000 151 -3.7561 2.00000 152 -3.7480 2.00000 153 -3.5121 2.00000 154 -3.4723 2.00000 155 -2.4862 2.00000 156 -2.4474 2.00000 157 -2.2780 2.00000 158 -2.1987 2.00000 159 -1.9951 2.00000 160 -1.9732 2.00000 161 -0.8207 0.00000 162 -0.7269 0.00000 163 0.2781 0.00000 164 0.3165 0.00000 165 1.0110 0.00000 166 1.0584 0.00000 167 1.5282 0.00000 168 1.7115 0.00000 169 2.0615 0.00000 170 2.1026 0.00000 171 2.2789 0.00000 172 2.2821 0.00000 173 2.4307 0.00000 174 2.5719 0.00000 175 2.6816 0.00000 176 2.7034 0.00000 177 2.8010 0.00000 178 2.9201 0.00000 179 3.0397 0.00000 180 3.1152 0.00000 181 3.1379 0.00000 182 3.1630 0.00000 183 3.2653 0.00000 184 3.2795 0.00000 185 3.3465 0.00000 186 3.4644 0.00000 187 3.5483 0.00000 188 3.5819 0.00000 189 3.6766 0.00000 190 3.7069 0.00000 191 3.9427 0.00000 192 3.9576 0.00000 193 4.1629 0.00000 194 4.1640 0.00000 195 4.3116 0.00000 196 4.4052 0.00000 197 4.5223 0.00000 198 4.5338 0.00000 199 4.6749 0.00000 200 4.6806 0.00000 201 4.7929 0.00000 202 4.8404 0.00000 203 4.8722 0.00000 204 4.9621 0.00000 205 4.9695 0.00000 206 5.0072 0.00000 207 5.0715 0.00000 208 5.1796 0.00000 209 5.2153 0.00000 210 5.3421 0.00000 211 5.4063 0.00000 212 5.4709 0.00000 213 5.5977 0.00000 214 5.6051 0.00000 215 5.6455 0.00000 216 5.6477 0.00000 217 5.6931 0.00000 218 5.7175 0.00000 219 5.7631 0.00000 220 5.8377 0.00000 221 5.8590 0.00000 222 5.9050 0.00000 223 5.9315 0.00000 224 5.9867 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.014 -0.006 0.020 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.014 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288996 Edisp (eV): -5.34288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79434.30141 79864.79004-86387.41727 -392.04831 372.13355 329.07006 Hartree 84221.51334 84551.31276-78614.02525 -208.17169 180.05050 193.18611 E(xc) -1470.77888 -1470.09028 -1473.65836 -0.94403 1.02123 0.89628 Local ************************160638.68190 566.27698 -513.58647 -495.14693 n-local -843.15147 -834.87024 -857.14399 -2.52977 0.63758 0.97039 augment 207.66437 208.35553 219.75954 2.17168 -2.51999 -1.64473 Kinetic 6077.31016 6073.13540 6263.76433 35.81393 -37.44454 -27.94976 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78215 -6.62212 -5.92451 0.10538 -0.07594 -0.00744 ------------------------------------------------------------------------------------- Total 3.51379 0.51274 -3.22497 0.67418 0.21592 -0.62602 in kB 3.03311 0.44260 -2.78380 0.58195 0.18639 -0.54038 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.352E+01 0.251E+00 0.147E+03 -.279E+01 0.826E-01 -.148E+03 -.738E+00 -.329E+00 0.142E+01 -.838E-04 0.656E-04 -.498E-03 0.352E+01 0.251E+00 0.147E+03 -.279E+01 0.826E-01 -.148E+03 -.738E+00 -.329E+00 0.142E+01 -.838E-04 0.656E-04 -.498E-03 -.121E+01 0.850E+00 -.282E+03 0.995E+00 -.150E+01 0.281E+03 0.224E+00 0.672E+00 0.111E+01 -.153E-03 -.526E-04 -.112E-02 -.121E+01 0.850E+00 -.282E+03 0.995E+00 -.150E+01 0.281E+03 0.224E+00 0.672E+00 0.111E+01 -.153E-03 -.526E-04 -.112E-02 -.745E+01 -.535E+01 -.293E+03 0.626E+01 0.688E+01 0.287E+03 0.116E+01 -.155E+01 0.592E+01 0.248E-03 -.520E-03 -.634E-03 0.407E+01 0.334E+01 0.995E+03 -.521E+01 -.622E+01 -.100E+04 0.117E+01 0.290E+01 0.593E+01 -.304E-03 0.522E-03 -.419E-02 -.745E+01 -.535E+01 -.293E+03 0.626E+01 0.688E+01 0.287E+03 0.116E+01 -.155E+01 0.592E+01 0.248E-03 -.520E-03 -.634E-03 0.407E+01 0.334E+01 0.995E+03 -.521E+01 -.622E+01 -.100E+04 0.117E+01 0.290E+01 0.593E+01 -.304E-03 0.522E-03 -.419E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.951E+01 0.584E-03 0.434E-05 -.195E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.197E+02 -.185E-02 0.148E-02 -.430E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.951E+01 0.584E-03 0.434E-05 -.195E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.253E+02 0.197E+02 -.185E-02 0.148E-02 -.430E-02 -.942E+01 -.846E+02 -.871E+03 0.106E+02 0.948E+02 0.902E+03 -.118E+01 -.102E+02 -.306E+02 0.503E-03 -.775E-05 -.101E-02 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.277E+03 -.128E+04 -.378E+01 0.423E+02 0.325E+02 0.773E-03 -.818E-03 -.388E-02 -.942E+01 -.846E+02 -.871E+03 0.106E+02 0.948E+02 0.902E+03 -.118E+01 -.102E+02 -.306E+02 0.503E-03 -.775E-05 -.101E-02 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.277E+03 -.128E+04 -.378E+01 0.423E+02 0.325E+02 0.773E-03 -.818E-03 -.388E-02 -.682E+00 -.208E+03 0.242E+02 0.274E+00 0.249E+03 -.541E+02 0.417E+00 -.415E+02 0.299E+02 0.295E-03 0.947E-03 -.856E-03 0.625E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.521E+01 0.133E+02 -.297E+02 -.600E-03 0.401E-03 -.168E-02 -.682E+00 -.208E+03 0.242E+02 0.274E+00 0.249E+03 -.541E+02 0.417E+00 -.415E+02 0.299E+02 0.295E-03 0.947E-03 -.856E-03 0.625E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.521E+01 0.133E+02 -.297E+02 -.600E-03 0.401E-03 -.168E-02 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.922E+01 0.900E-06 0.946E-04 -.122E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.729E+01 -.123E-03 0.104E-03 -.385E-02 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.922E+01 0.899E-06 0.946E-04 -.122E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.339E+02 -.203E+02 0.729E+01 -.123E-03 0.104E-03 -.385E-02 -.113E+02 -.169E+02 0.201E+03 -.833E+00 0.108E+02 -.238E+03 0.121E+02 0.608E+01 0.363E+02 0.395E-03 0.198E-03 -.271E-03 0.201E+02 0.292E+02 0.602E+03 -.112E+02 -.404E+02 -.575E+03 -.889E+01 0.112E+02 -.270E+02 0.282E-02 -.295E-02 -.303E-02 -.113E+02 -.169E+02 0.201E+03 -.833E+00 0.108E+02 -.238E+03 0.121E+02 0.608E+01 0.363E+02 0.395E-03 0.198E-03 -.271E-03 0.201E+02 0.292E+02 0.602E+03 -.112E+02 -.404E+02 -.575E+03 -.889E+01 0.112E+02 -.270E+02 0.282E-02 -.295E-02 -.303E-02 -.329E+02 0.403E+02 0.938E+02 0.680E+02 -.524E+02 -.732E+02 -.351E+02 0.120E+02 -.206E+02 -.738E-04 -.227E-02 0.137E-04 0.475E+02 -.546E+02 0.750E+03 -.715E+02 0.632E+02 -.740E+03 0.241E+02 -.855E+01 -.987E+01 0.831E-04 0.692E-03 -.324E-02 -.329E+02 0.403E+02 0.938E+02 0.680E+02 -.524E+02 -.732E+02 -.351E+02 0.120E+02 -.206E+02 -.738E-04 -.227E-02 0.137E-04 0.475E+02 -.546E+02 0.750E+03 -.715E+02 0.632E+02 -.740E+03 0.241E+02 -.855E+01 -.987E+01 0.831E-04 0.692E-03 -.324E-02 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.724E-03 0.224E-03 -.709E-03 -.565E+02 -.114E+02 0.512E+03 0.422E+02 -.184E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.115E-02 0.764E-04 -.117E-02 0.531E+02 -.286E+02 0.178E+03 -.744E+02 0.391E+02 -.148E+03 0.213E+02 -.106E+02 -.298E+02 0.724E-03 0.224E-03 -.709E-03 -.565E+02 -.114E+02 0.512E+03 0.422E+02 -.184E+01 -.486E+03 0.143E+02 0.133E+02 -.262E+02 0.115E-02 0.764E-04 -.117E-02 0.205E+01 -.650E+01 -.766E+03 -.198E+02 0.817E+01 0.794E+03 0.177E+02 -.165E+01 -.280E+02 -.117E-03 0.712E-03 -.214E-02 0.363E+02 0.458E+01 -.109E+04 -.573E+02 0.110E+02 0.112E+04 0.210E+02 -.156E+02 -.287E+02 -.671E-04 -.182E-02 -.469E-02 0.205E+01 -.650E+01 -.766E+03 -.198E+02 0.817E+01 0.794E+03 0.177E+02 -.165E+01 -.280E+02 -.117E-03 0.712E-03 -.214E-02 0.363E+02 0.458E+01 -.109E+04 -.573E+02 0.110E+02 0.112E+04 0.210E+02 -.156E+02 -.287E+02 -.671E-04 -.182E-02 -.469E-02 0.124E+01 -.580E-01 -.776E+03 0.159E+02 0.267E+01 0.803E+03 -.172E+02 -.260E+01 -.266E+02 -.171E-02 -.169E-02 -.136E-02 -.343E+02 0.958E+01 -.108E+04 0.557E+02 0.824E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.264E-02 0.315E-03 -.386E-02 0.124E+01 -.580E-01 -.776E+03 0.159E+02 0.267E+01 0.803E+03 -.172E+02 -.260E+01 -.266E+02 -.171E-02 -.169E-02 -.136E-02 -.343E+02 0.958E+01 -.108E+04 0.557E+02 0.824E+01 0.111E+04 -.215E+02 -.178E+02 -.267E+02 -.264E-02 0.315E-03 -.386E-02 -.379E+02 -.205E+02 -.111E+04 0.681E+02 0.176E+02 0.108E+04 -.302E+02 0.285E+01 0.291E+02 -.428E-02 0.366E-02 -.528E-02 0.426E+01 -.708E+01 -.397E+03 -.293E+01 0.220E+02 0.422E+03 -.133E+01 -.150E+02 -.250E+02 -.170E-02 0.231E-04 -.641E-03 -.379E+02 -.205E+02 -.111E+04 0.681E+02 0.176E+02 0.108E+04 -.302E+02 0.285E+01 0.291E+02 -.428E-02 0.366E-02 -.528E-02 0.426E+01 -.708E+01 -.397E+03 -.293E+01 0.220E+02 0.422E+03 -.133E+01 -.150E+02 -.250E+02 -.170E-02 0.231E-04 -.641E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.596E+02 0.284E+02 0.218E+01 -.634E+01 -.497E+01 -.881E-04 0.114E-03 0.720E-04 0.227E+01 0.125E+02 0.173E+03 -.543E+00 -.154E+02 -.177E+03 -.173E+01 0.286E+01 0.437E+01 -.336E-04 -.158E-03 -.760E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.596E+02 0.284E+02 0.218E+01 -.634E+01 -.497E+01 -.881E-04 0.114E-03 0.720E-04 0.227E+01 0.125E+02 0.173E+03 -.543E+00 -.154E+02 -.177E+03 -.173E+01 0.286E+01 0.437E+01 -.336E-04 -.158E-03 -.760E-03 -.476E+02 0.292E+02 -.795E+01 0.536E+02 -.335E+02 0.116E+02 -.598E+01 0.432E+01 -.364E+01 -.242E-04 0.191E-04 0.167E-04 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.290E+02 -.142E+03 0.538E+01 -.508E+01 0.250E+01 -.363E-04 -.113E-03 -.579E-03 -.476E+02 0.292E+02 -.795E+01 0.536E+02 -.335E+02 0.116E+02 -.598E+01 0.432E+01 -.364E+01 -.242E-04 0.191E-04 0.167E-04 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.290E+02 -.142E+03 0.538E+01 -.508E+01 0.250E+01 -.363E-04 -.113E-03 -.579E-03 0.567E+02 0.484E+02 0.626E+02 -.627E+02 -.532E+02 -.660E+02 0.594E+01 0.475E+01 0.340E+01 0.253E-03 -.280E-05 0.128E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.617E+01 -.378E+01 -.512E+00 -.526E-04 0.121E-03 -.483E-03 0.567E+02 0.484E+02 0.626E+02 -.627E+02 -.532E+02 -.660E+02 0.594E+01 0.475E+01 0.340E+01 0.253E-03 -.280E-05 0.128E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.617E+01 -.378E+01 -.512E+00 -.526E-04 0.121E-03 -.483E-03 0.257E+02 -.606E+02 0.207E+02 -.286E+02 0.681E+02 -.211E+02 0.281E+01 -.753E+01 0.389E+00 0.114E-03 -.204E-03 0.974E-04 -.103E+02 0.244E+02 0.191E+03 0.110E+02 -.300E+02 -.196E+03 -.756E+00 0.565E+01 0.464E+01 -.115E-03 -.411E-04 -.683E-03 0.257E+02 -.606E+02 0.207E+02 -.286E+02 0.681E+02 -.211E+02 0.281E+01 -.753E+01 0.389E+00 0.114E-03 -.204E-03 0.974E-04 -.103E+02 0.244E+02 0.191E+03 0.110E+02 -.300E+02 -.196E+03 -.756E+00 0.565E+01 0.464E+01 -.115E-03 -.411E-04 -.683E-03 -.694E+02 -.162E+02 0.708E+02 0.768E+02 0.171E+02 -.735E+02 -.743E+01 -.938E+00 0.274E+01 -.953E-04 0.272E-04 -.204E-03 -.537E+00 -.293E+01 0.159E+03 -.261E+01 0.347E+01 -.164E+03 0.317E+01 -.530E+00 0.454E+01 0.218E-03 0.475E-05 -.280E-03 -.694E+02 -.162E+02 0.708E+02 0.768E+02 0.171E+02 -.735E+02 -.743E+01 -.938E+00 0.274E+01 -.953E-04 0.272E-04 -.204E-03 -.537E+00 -.293E+01 0.159E+03 -.261E+01 0.347E+01 -.164E+03 0.317E+01 -.530E+00 0.454E+01 0.218E-03 0.475E-05 -.280E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.156E-03 0.117E-03 -.252E-03 -.606E+02 -.342E+02 0.113E+03 0.675E+02 0.381E+02 -.115E+03 -.687E+01 -.390E+01 0.162E+01 -.157E-03 -.110E-03 -.352E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.156E-03 0.117E-03 -.252E-03 -.606E+02 -.342E+02 0.113E+03 0.675E+02 0.381E+02 -.115E+03 -.687E+01 -.390E+01 0.162E+01 -.157E-03 -.110E-03 -.352E-03 0.246E+01 -.211E+02 -.419E+02 -.360E+01 0.254E+02 0.362E+02 0.115E+01 -.428E+01 0.567E+01 0.567E-04 0.197E-04 -.124E-03 0.168E+02 0.613E+02 -.145E+03 -.171E+02 -.684E+02 0.143E+03 0.338E+00 0.706E+01 0.274E+01 0.778E-04 -.474E-04 -.501E-03 0.246E+01 -.211E+02 -.419E+02 -.360E+01 0.254E+02 0.362E+02 0.115E+01 -.428E+01 0.567E+01 0.567E-04 0.197E-04 -.124E-03 0.168E+02 0.613E+02 -.145E+03 -.171E+02 -.684E+02 0.143E+03 0.338E+00 0.706E+01 0.274E+01 0.778E-04 -.474E-04 -.501E-03 -.488E+02 0.139E+02 -.106E+03 0.550E+02 -.180E+02 0.105E+03 -.619E+01 0.401E+01 0.136E+01 -.440E-04 0.182E-03 -.308E-03 -.508E+02 -.209E+02 -.151E+03 0.571E+02 0.234E+02 0.148E+03 -.634E+01 -.253E+01 0.304E+01 0.206E-03 -.667E-04 -.535E-03 -.488E+02 0.139E+02 -.106E+03 0.550E+02 -.180E+02 0.105E+03 -.619E+01 0.401E+01 0.136E+01 -.440E-04 0.182E-03 -.308E-03 -.508E+02 -.209E+02 -.151E+03 0.571E+02 0.234E+02 0.148E+03 -.634E+01 -.253E+01 0.304E+01 0.206E-03 -.667E-04 -.535E-03 0.480E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.605E+01 0.403E+01 0.143E+01 -.994E-04 -.206E-03 -.250E-03 0.509E+02 -.172E+02 -.147E+03 -.574E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 0.583E-04 0.612E-05 -.518E-03 0.480E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.605E+01 0.403E+01 0.143E+01 -.994E-04 -.206E-03 -.250E-03 0.509E+02 -.172E+02 -.147E+03 -.574E+02 0.195E+02 0.144E+03 0.643E+01 -.230E+01 0.321E+01 0.583E-04 0.612E-05 -.518E-03 -.281E+01 -.144E+02 -.454E+02 0.391E+01 0.183E+02 0.400E+02 -.112E+01 -.383E+01 0.534E+01 0.640E-04 0.114E-03 -.449E-03 -.138E+02 0.662E+02 -.154E+03 0.139E+02 -.738E+02 0.153E+03 -.144E+00 0.750E+01 0.203E+01 -.694E-04 0.412E-04 -.631E-03 -.281E+01 -.144E+02 -.454E+02 0.391E+01 0.183E+02 0.400E+02 -.112E+01 -.383E+01 0.534E+01 0.640E-04 0.114E-03 -.449E-03 -.138E+02 0.662E+02 -.154E+03 0.139E+02 -.738E+02 0.153E+03 -.144E+00 0.750E+01 0.203E+01 -.694E-04 0.412E-04 -.631E-03 0.489E+02 -.653E+02 -.200E+03 -.540E+02 0.720E+02 0.201E+03 0.507E+01 -.663E+01 -.955E+00 -.114E-03 -.322E-04 -.504E-03 0.389E+02 0.111E+02 -.339E+01 -.456E+02 -.127E+02 -.720E+00 0.667E+01 0.157E+01 0.407E+01 -.575E-04 0.938E-05 -.417E-04 0.489E+02 -.653E+02 -.200E+03 -.540E+02 0.720E+02 0.201E+03 0.507E+01 -.663E+01 -.955E+00 -.114E-03 -.322E-04 -.504E-03 0.389E+02 0.111E+02 -.339E+01 -.456E+02 -.127E+02 -.720E+00 0.667E+01 0.157E+01 0.407E+01 -.575E-04 0.938E-05 -.417E-04 0.939E+01 0.494E+02 -.249E+03 -.104E+02 -.548E+02 0.256E+03 0.954E+00 0.533E+01 -.649E+01 0.796E-04 -.275E-03 -.276E-03 -.334E+02 0.212E+02 -.549E+01 0.397E+02 -.238E+02 0.152E+01 -.633E+01 0.261E+01 0.393E+01 -.200E-04 -.242E-04 -.524E-04 0.939E+01 0.494E+02 -.249E+03 -.104E+02 -.548E+02 0.256E+03 0.954E+00 0.533E+01 -.649E+01 0.796E-04 -.275E-03 -.276E-03 -.334E+02 0.212E+02 -.549E+01 0.397E+02 -.238E+02 0.152E+01 -.633E+01 0.261E+01 0.393E+01 -.200E-04 -.242E-04 -.524E-04 ----------------------------------------------------------------------------------------------- 0.693E+01 0.238E+02 0.154E+03 0.213E-12 0.142E-12 0.411E-11 -.691E+01 -.238E+02 -.153E+03 -.123E-01 -.223E-02 -.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14443 -0.16225 15.14603 0.003935 0.016980 0.012427 3.46081 4.78804 15.14603 0.003935 0.016980 0.012427 6.88818 9.13782 21.21734 0.003469 0.022122 0.006208 3.28294 4.18753 21.21734 0.003469 0.022122 0.006208 3.21253 8.19901 19.00793 -0.018834 -0.026213 0.027676 3.91500 1.49500 12.65930 0.028409 0.025633 0.004525 6.81777 3.24872 19.00793 -0.018834 -0.026213 0.027676 0.30976 6.44530 12.65930 0.028409 0.025633 0.004525 0.84397 2.44578 18.79985 0.009475 0.015263 0.005799 6.42088 7.37123 12.31332 0.000626 -0.013070 -0.001996 4.44920 7.39608 18.79985 0.009475 0.015263 0.005799 2.81565 2.42094 12.31332 0.000626 -0.013070 -0.001996 3.27077 8.72124 20.49108 0.022854 0.008370 -0.017056 4.02141 0.32703 11.81902 -0.014706 0.002909 0.013886 6.87600 3.77094 20.49108 0.022854 0.008370 -0.017056 0.41618 5.27732 11.81902 -0.014706 0.002909 0.013886 3.12338 9.36684 18.16103 0.016945 0.021684 -0.009406 3.65435 0.99374 14.13125 -0.003097 -0.001133 -0.010775 6.72861 4.41655 18.16103 0.016945 0.021684 -0.009406 0.04911 5.94403 14.13125 -0.003097 -0.001133 -0.010775 2.03724 7.30367 18.90785 -0.024268 -0.030028 -0.003533 5.21108 2.27338 12.73893 -0.011711 -0.007410 0.011355 5.64247 2.35337 18.90785 -0.024268 -0.030028 -0.003533 1.60585 7.22368 12.73893 -0.011711 -0.007410 0.011355 1.18051 0.62913 16.57568 -0.003910 -0.002633 -0.002482 5.50093 8.75325 14.21376 -0.004440 -0.023094 -0.054569 4.78575 5.57943 16.57568 -0.003910 -0.002633 -0.002482 1.89570 3.80295 14.21376 -0.004440 -0.023094 -0.054569 1.90958 5.07872 16.65617 -0.002962 0.005224 -0.001155 4.94962 4.63469 13.85699 -0.002446 -0.000124 0.004601 5.51482 0.12843 16.65617 -0.002962 0.005224 -0.001155 1.34439 9.58499 13.85699 -0.002446 -0.000124 0.004601 0.58794 7.73773 15.88859 0.009184 -0.003241 -0.014755 6.74886 1.87307 14.70077 0.000226 -0.001757 0.001893 4.19318 2.78743 15.88859 0.009184 -0.003241 -0.014755 3.14363 6.82337 14.70077 0.000226 -0.001757 0.001893 1.22273 0.57861 20.66381 -0.009456 0.005763 0.029837 1.18276 7.86094 21.98609 0.005043 -0.007264 -0.011757 4.82797 5.52890 20.66381 -0.009456 0.005763 0.029837 4.78799 2.91064 21.98609 0.005043 -0.007264 -0.011757 1.70971 5.50789 20.71612 -0.003413 0.002647 0.016077 1.78534 2.92215 21.97152 -0.017248 0.004209 -0.005299 5.31494 0.55760 20.71612 -0.003413 0.002647 0.016077 5.39058 7.87245 21.97152 -0.017248 0.004209 -0.005299 3.31123 5.16249 23.13027 -0.007408 0.007598 -0.003320 3.26399 3.39809 19.37962 0.002966 -0.005588 0.008944 6.91646 0.21220 23.13027 -0.007408 0.007598 -0.003320 6.86922 8.34838 19.37962 0.002966 -0.005588 0.008944 0.93803 1.35919 17.17211 0.006318 0.001698 -0.000201 5.83991 8.20989 13.38315 0.000126 0.018191 0.030565 4.54326 6.30949 17.17211 0.006318 0.001698 -0.000201 2.23467 3.25959 13.38315 0.000126 0.018191 0.030565 1.88577 0.12677 17.02933 0.008341 -0.001457 -0.012601 4.82431 9.39991 13.88898 0.017228 -0.011638 0.005548 5.49100 5.07707 17.02933 0.008341 -0.001457 -0.012601 1.21907 4.44961 13.88898 0.017228 -0.011638 0.005548 1.20114 4.53817 16.25642 -0.006791 0.001696 -0.011026 5.80822 5.14473 13.92089 -0.006030 -0.006763 0.004362 4.80637 9.48846 16.25642 -0.006791 0.001696 -0.011026 2.20299 0.19443 13.92089 -0.006030 -0.006763 0.004362 1.55073 5.99432 16.59766 -0.002024 0.000374 0.000932 5.06730 3.85960 13.23531 0.001124 -0.005033 0.001897 5.15597 1.04402 16.59766 -0.002024 0.000374 0.000932 1.46206 8.80990 13.23531 0.001124 -0.005033 0.001897 1.50627 7.84966 15.54629 0.001825 -0.004811 0.012786 6.15313 1.98530 13.84778 0.012836 0.004323 0.002320 5.11151 2.89937 15.54629 0.001825 -0.004811 0.012786 2.54790 6.93559 13.84778 0.012836 0.004323 0.002320 0.23905 7.03874 15.19581 0.005313 0.000512 0.011162 0.37383 2.34863 14.49333 0.004134 -0.004172 -0.004251 3.84429 2.08844 15.19581 0.005313 0.000512 0.011162 3.97906 7.29892 14.49333 0.004134 -0.004172 -0.004251 1.07109 1.17373 19.86651 -0.006942 0.006005 -0.015626 1.14730 6.93797 21.61465 -0.001837 0.006333 0.005797 4.67633 6.12402 19.86651 -0.006942 0.006005 -0.015626 4.75253 1.98767 21.61465 -0.001837 0.006333 0.005797 2.04213 0.04607 20.46967 0.001466 -0.000232 -0.000675 2.02758 8.18903 21.56687 -0.008616 -0.011553 -0.013591 5.64736 4.99637 20.46967 0.001466 -0.000232 -0.000675 5.63282 3.23874 21.56687 -0.008616 -0.011553 -0.013591 0.89728 4.96412 20.51319 -0.000837 -0.006284 -0.001133 0.93921 3.21650 21.53613 0.004901 -0.002220 0.012119 4.50252 0.01382 20.51319 -0.000837 -0.006284 -0.001133 4.54444 8.16679 21.53613 0.004901 -0.002220 0.012119 1.87189 6.09764 19.90111 0.004565 -0.002242 -0.009449 1.79948 1.96948 21.69883 -0.002357 0.001639 0.003811 5.47713 1.14735 19.90111 0.004565 -0.002242 -0.009449 5.40472 6.91977 21.69883 -0.002357 0.001639 0.003811 2.71031 5.91779 23.26121 -0.003133 -0.000235 -0.007039 2.44380 3.19520 18.87227 0.005460 -0.002014 -0.004478 6.31554 0.96750 23.26121 -0.003133 -0.000235 -0.007039 6.04903 8.14549 18.87227 0.005460 -0.002014 -0.004478 -0.42611 -0.38562 23.88615 -0.013486 0.003828 -0.014304 0.44635 8.01698 18.88454 -0.000816 -0.002790 -0.004053 3.17913 4.56468 23.88615 -0.013486 0.003828 -0.014304 4.05159 3.06669 18.88454 -0.000816 -0.002790 -0.004053 ----------------------------------------------------------------------------------- total drift: 0.003449 -0.004779 0.000969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8159591694 eV energy without entropy= -504.8159591694 energy(sigma->0) = -504.81595917 d Force = 0.8958930E-03[ 0.595E-03, 0.120E-02] d Energy = 0.8981594E-03-0.227E-05 d Force =-0.1092400E+02[-0.109E+02,-0.109E+02] d Ewald =-0.1092400E+02-0.503E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000898 1 .order -0.000896 -0.001197 -0.000595 (g-gl).g = 0.359E-02 g.g = 0.468E-02 gl.gl = 0.489E-02 g(Force) = 0.468E-02 g(Stress)= 0.000E+00 ortho = 0.102E-03 gamma = 0.73509 trial = 0.25184 opt step = 0.50078 (harmonic = 0.50078) maximal distance =0.00448116 next E = -504.816251 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1235240E-02 (-0.3991450E-01) number of electron 319.9999998 magnetization augmentation part 24.2866800 magnetization free energy = -0.499471848868E+03 energy without entropy= -0.499471848868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8086098E-03 (-0.8756248E-03) number of electron 319.9999998 magnetization augmentation part 24.2866258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 0.9508 free energy = -0.499472657477E+03 energy without entropy= -0.499472657477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4207785E-04 (-0.1910182E-04) number of electron 319.9999998 magnetization augmentation part 24.2866357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 0.9983 1.8098 free energy = -0.499472615400E+03 energy without entropy= -0.499472615400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1007036E-05 (-0.1663860E-04) number of electron 319.9999998 magnetization augmentation part 24.2866374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.0442 0.9761 0.9761 free energy = -0.499472614393E+03 energy without entropy= -0.499472614393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 409( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3914247E-06 (-0.3669078E-05) number of electron 319.9999998 magnetization augmentation part 24.2866374 magnetization free energy = -0.499472614001E+03 energy without entropy= -0.499472614001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6441 2 -41.6441 3 -44.6489 4 -44.6489 5-100.1058 6 -96.0783 7-100.1058 8 -96.0783 9 -79.8738 10 -75.7410 11 -79.8738 12 -75.7410 13 -80.2015 14 -75.3622 15 -80.2015 16 -75.3622 17 -79.4460 18 -76.1975 19 -79.4460 20 -76.1975 21 -79.7890 22 -75.9821 23 -79.7890 24 -75.9821 25 -78.5481 26 -77.1325 27 -78.5481 28 -77.1325 29 -78.5214 30 -76.6565 31 -78.5214 32 -76.6565 33 -77.5630 34 -77.3226 35 -77.5630 36 -77.3226 37 -80.7837 38 -80.7488 39 -80.7837 40 -80.7488 41 -80.7407 42 -80.5983 43 -80.7407 44 -80.5983 45 -81.6340 46 -79.9115 47 -81.6340 48 -79.9115 49 -42.5066 50 -39.3861 51 -42.5066 52 -39.3861 53 -42.3055 54 -40.5893 55 -42.3055 56 -40.5893 57 -42.3566 58 -39.8770 59 -42.3566 60 -39.8770 61 -42.0712 62 -39.8032 63 -42.0712 64 -39.8032 65 -41.3893 66 -39.6775 67 -41.3893 68 -39.6775 69 -40.0268 70 -41.0638 71 -40.0268 72 -41.0638 73 -43.7803 74 -44.1871 75 -43.7803 76 -44.1871 77 -44.1540 78 -44.1537 79 -44.1540 80 -44.1537 81 -44.0960 82 -44.0826 83 -44.0960 84 -44.0826 85 -43.4967 86 -44.0940 87 -43.4967 88 -44.0940 89 -45.4547 90 -43.3110 91 -45.4547 92 -43.3110 93 -45.4611 94 -43.2468 95 -45.4611 96 -43.2468 E-fermi : -1.7188 XC(G=0): -4.2238 alpha+bet : -3.1374 Fermi energy: -1.7187826903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5598 2.00000 2 -28.5418 2.00000 3 -26.3325 2.00000 4 -26.3219 2.00000 5 -25.7461 2.00000 6 -25.6490 2.00000 7 -25.5529 2.00000 8 -25.4707 2.00000 9 -25.4469 2.00000 10 -25.2128 2.00000 11 -25.0985 2.00000 12 -25.0493 2.00000 13 -24.6428 2.00000 14 -24.6349 2.00000 15 -24.4885 2.00000 16 -24.4667 2.00000 17 -24.4212 2.00000 18 -24.3999 2.00000 19 -24.3576 2.00000 20 -24.3435 2.00000 21 -24.1618 2.00000 22 -24.0630 2.00000 23 -23.3420 2.00000 24 -23.3150 2.00000 25 -23.2307 2.00000 26 -23.2259 2.00000 27 -22.1975 2.00000 28 -22.1965 2.00000 29 -21.8471 2.00000 30 -21.8418 2.00000 31 -21.6647 2.00000 32 -21.5832 2.00000 33 -21.3252 2.00000 34 -21.2164 2.00000 35 -20.4308 2.00000 36 -20.3689 2.00000 37 -20.3289 2.00000 38 -20.2985 2.00000 39 -20.1435 2.00000 40 -20.0692 2.00000 41 -14.8531 2.00000 42 -14.4688 2.00000 43 -14.1798 2.00000 44 -14.1551 2.00000 45 -13.8799 2.00000 46 -13.7617 2.00000 47 -13.5027 2.00000 48 -13.1756 2.00000 49 -12.9783 2.00000 50 -12.8532 2.00000 51 -12.8528 2.00000 52 -12.8491 2.00000 53 -12.6345 2.00000 54 -12.6026 2.00000 55 -12.0581 2.00000 56 -11.8672 2.00000 57 -11.8173 2.00000 58 -11.6719 2.00000 59 -11.6236 2.00000 60 -11.3326 2.00000 61 -11.3084 2.00000 62 -11.2418 2.00000 63 -11.0870 2.00000 64 -10.9563 2.00000 65 -10.8424 2.00000 66 -10.7439 2.00000 67 -10.7346 2.00000 68 -10.7054 2.00000 69 -10.5966 2.00000 70 -10.5106 2.00000 71 -10.4042 2.00000 72 -10.2843 2.00000 73 -10.2085 2.00000 74 -10.0721 2.00000 75 -10.0480 2.00000 76 -10.0413 2.00000 77 -10.0031 2.00000 78 -9.7763 2.00000 79 -9.7600 2.00000 80 -9.7419 2.00000 81 -9.7347 2.00000 82 -9.6441 2.00000 83 -9.6123 2.00000 84 -9.4975 2.00000 85 -9.1837 2.00000 86 -8.8943 2.00000 87 -8.7639 2.00000 88 -8.6846 2.00000 89 -8.5416 2.00000 90 -8.4906 2.00000 91 -8.4766 2.00000 92 -8.3739 2.00000 93 -8.3717 2.00000 94 -8.3183 2.00000 95 -8.2380 2.00000 96 -8.2206 2.00000 97 -8.1211 2.00000 98 -8.1098 2.00000 99 -8.0058 2.00000 100 -7.9876 2.00000 101 -7.9316 2.00000 102 -7.9311 2.00000 103 -7.9186 2.00000 104 -7.8795 2.00000 105 -7.8543 2.00000 106 -7.8386 2.00000 107 -7.7757 2.00000 108 -7.7637 2.00000 109 -7.7427 2.00000 110 -7.5534 2.00000 111 -7.5519 2.00000 112 -7.5154 2.00000 113 -7.4937 2.00000 114 -7.3397 2.00000 115 -7.1839 2.00000 116 -6.9774 2.00000 117 -6.8264 2.00000 118 -6.8085 2.00000 119 -6.8053 2.00000 120 -6.7625 2.00000 121 -6.7206 2.00000 122 -6.6876 2.00000 123 -6.5338 2.00000 124 -6.5262 2.00000 125 -6.3612 2.00000 126 -6.3472 2.00000 127 -6.2653 2.00000 128 -6.2614 2.00000 129 -6.2087 2.00000 130 -6.0879 2.00000 131 -6.0635 2.00000 132 -6.0068 2.00000 133 -5.4125 2.00000 134 -5.3712 2.00000 135 -5.3621 2.00000 136 -5.2511 2.00000 137 -5.0950 2.00000 138 -5.0297 2.00000 139 -4.8983 2.00000 140 -4.7814 2.00000 141 -4.5455 2.00000 142 -4.5225 2.00000 143 -4.4731 2.00000 144 -4.3096 2.00000 145 -4.2969 2.00000 146 -4.2043 2.00000 147 -3.9693 2.00000 148 -3.9454 2.00000 149 -3.8474 2.00000 150 -3.8373 2.00000 151 -3.7395 2.00000 152 -3.7230 2.00000 153 -3.5684 2.00000 154 -3.4520 2.00000 155 -2.5024 2.00000 156 -2.4473 2.00000 157 -2.2987 2.00000 158 -2.1930 2.00000 159 -1.9935 2.00000 160 -1.9702 2.00000 161 -1.4701 0.00000 162 -0.2330 0.00000 163 0.0185 0.00000 164 0.4185 0.00000 165 1.0201 0.00000 166 1.2556 0.00000 167 1.6032 0.00000 168 1.8387 0.00000 169 1.9570 0.00000 170 1.9857 0.00000 171 2.0203 0.00000 172 2.3088 0.00000 173 2.4633 0.00000 174 2.4717 0.00000 175 2.6666 0.00000 176 2.7512 0.00000 177 2.8833 0.00000 178 2.9274 0.00000 179 2.9522 0.00000 180 3.0054 0.00000 181 3.0303 0.00000 182 3.1850 0.00000 183 3.2491 0.00000 184 3.3057 0.00000 185 3.4462 0.00000 186 3.4782 0.00000 187 3.5146 0.00000 188 3.7252 0.00000 189 3.7430 0.00000 190 3.7853 0.00000 191 3.8383 0.00000 192 3.9402 0.00000 193 4.1101 0.00000 194 4.1281 0.00000 195 4.1470 0.00000 196 4.2100 0.00000 197 4.2518 0.00000 198 4.4666 0.00000 199 4.4960 0.00000 200 4.5503 0.00000 201 4.7382 0.00000 202 5.0218 0.00000 203 5.0498 0.00000 204 5.0705 0.00000 205 5.1453 0.00000 206 5.2177 0.00000 207 5.2320 0.00000 208 5.3037 0.00000 209 5.3266 0.00000 210 5.3674 0.00000 211 5.4534 0.00000 212 5.5022 0.00000 213 5.5320 0.00000 214 5.5665 0.00000 215 5.6361 0.00000 216 5.6666 0.00000 217 5.7414 0.00000 218 5.7898 0.00000 219 5.8002 0.00000 220 5.8462 0.00000 221 5.8585 0.00000 222 5.9431 0.00000 223 5.9910 0.00000 224 6.0533 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5532 2.00000 2 -28.5441 2.00000 3 -26.3294 2.00000 4 -26.3240 2.00000 5 -25.7275 2.00000 6 -25.6813 2.00000 7 -25.5289 2.00000 8 -25.4896 2.00000 9 -25.3991 2.00000 10 -25.2831 2.00000 11 -25.0907 2.00000 12 -25.0671 2.00000 13 -24.6964 2.00000 14 -24.6843 2.00000 15 -24.4823 2.00000 16 -24.4713 2.00000 17 -24.4704 2.00000 18 -24.4556 2.00000 19 -24.2393 2.00000 20 -24.2099 2.00000 21 -24.1422 2.00000 22 -24.0685 2.00000 23 -23.3378 2.00000 24 -23.3245 2.00000 25 -23.2279 2.00000 26 -23.2258 2.00000 27 -22.1940 2.00000 28 -22.1931 2.00000 29 -21.8803 2.00000 30 -21.8794 2.00000 31 -21.6167 2.00000 32 -21.5761 2.00000 33 -21.2893 2.00000 34 -21.2377 2.00000 35 -20.4116 2.00000 36 -20.3767 2.00000 37 -20.3339 2.00000 38 -20.3224 2.00000 39 -20.1196 2.00000 40 -20.0826 2.00000 41 -14.8266 2.00000 42 -14.6542 2.00000 43 -14.1739 2.00000 44 -14.1609 2.00000 45 -13.8866 2.00000 46 -13.8129 2.00000 47 -13.3621 2.00000 48 -13.2841 2.00000 49 -13.1103 2.00000 50 -13.0708 2.00000 51 -12.8126 2.00000 52 -12.7868 2.00000 53 -12.5938 2.00000 54 -12.5344 2.00000 55 -11.9823 2.00000 56 -11.9457 2.00000 57 -11.6210 2.00000 58 -11.5415 2.00000 59 -11.5290 2.00000 60 -11.2976 2.00000 61 -11.2712 2.00000 62 -11.2696 2.00000 63 -11.0283 2.00000 64 -10.9510 2.00000 65 -10.8477 2.00000 66 -10.8083 2.00000 67 -10.7748 2.00000 68 -10.6588 2.00000 69 -10.5638 2.00000 70 -10.4964 2.00000 71 -10.3111 2.00000 72 -10.2506 2.00000 73 -10.1316 2.00000 74 -10.1075 2.00000 75 -10.0706 2.00000 76 -10.0202 2.00000 77 -9.9934 2.00000 78 -9.9902 2.00000 79 -9.7452 2.00000 80 -9.7444 2.00000 81 -9.7125 2.00000 82 -9.6086 2.00000 83 -9.5590 2.00000 84 -9.4636 2.00000 85 -9.1445 2.00000 86 -8.9099 2.00000 87 -8.8307 2.00000 88 -8.7174 2.00000 89 -8.5929 2.00000 90 -8.5549 2.00000 91 -8.3872 2.00000 92 -8.3643 2.00000 93 -8.3321 2.00000 94 -8.3041 2.00000 95 -8.2363 2.00000 96 -8.1810 2.00000 97 -8.1365 2.00000 98 -8.1226 2.00000 99 -8.0805 2.00000 100 -8.0508 2.00000 101 -8.0335 2.00000 102 -7.9925 2.00000 103 -7.9629 2.00000 104 -7.8564 2.00000 105 -7.8410 2.00000 106 -7.7863 2.00000 107 -7.7828 2.00000 108 -7.7217 2.00000 109 -7.6740 2.00000 110 -7.5746 2.00000 111 -7.5349 2.00000 112 -7.5341 2.00000 113 -7.4915 2.00000 114 -7.4896 2.00000 115 -7.1134 2.00000 116 -7.0607 2.00000 117 -6.8428 2.00000 118 -6.8427 2.00000 119 -6.7694 2.00000 120 -6.7336 2.00000 121 -6.7261 2.00000 122 -6.6915 2.00000 123 -6.4501 2.00000 124 -6.4431 2.00000 125 -6.3724 2.00000 126 -6.3564 2.00000 127 -6.3087 2.00000 128 -6.2350 2.00000 129 -6.2085 2.00000 130 -6.1854 2.00000 131 -6.1161 2.00000 132 -6.0948 2.00000 133 -5.4441 2.00000 134 -5.4157 2.00000 135 -5.3346 2.00000 136 -5.2598 2.00000 137 -5.0633 2.00000 138 -5.0265 2.00000 139 -4.8711 2.00000 140 -4.8232 2.00000 141 -4.5414 2.00000 142 -4.5362 2.00000 143 -4.4075 2.00000 144 -4.3398 2.00000 145 -4.3058 2.00000 146 -4.2758 2.00000 147 -3.9828 2.00000 148 -3.9774 2.00000 149 -3.8287 2.00000 150 -3.8073 2.00000 151 -3.7426 2.00000 152 -3.7420 2.00000 153 -3.5295 2.00000 154 -3.4709 2.00000 155 -2.4755 2.00000 156 -2.4494 2.00000 157 -2.2693 2.00000 158 -2.2170 2.00000 159 -1.9944 2.00000 160 -1.9832 2.00000 161 -1.1171 0.00000 162 -0.4025 0.00000 163 0.3589 0.00000 164 0.5506 0.00000 165 0.7274 0.00000 166 1.2422 0.00000 167 1.4588 0.00000 168 1.6917 0.00000 169 1.8553 0.00000 170 1.8838 0.00000 171 2.1786 0.00000 172 2.3480 0.00000 173 2.4697 0.00000 174 2.4900 0.00000 175 2.5843 0.00000 176 2.7131 0.00000 177 2.8393 0.00000 178 2.8819 0.00000 179 3.0637 0.00000 180 3.0836 0.00000 181 3.1182 0.00000 182 3.1656 0.00000 183 3.3072 0.00000 184 3.3781 0.00000 185 3.4090 0.00000 186 3.4798 0.00000 187 3.5281 0.00000 188 3.5925 0.00000 189 3.7872 0.00000 190 3.8513 0.00000 191 3.9417 0.00000 192 4.0054 0.00000 193 4.2209 0.00000 194 4.2776 0.00000 195 4.3467 0.00000 196 4.3649 0.00000 197 4.3836 0.00000 198 4.5145 0.00000 199 4.6124 0.00000 200 4.6336 0.00000 201 4.7687 0.00000 202 4.8018 0.00000 203 4.8782 0.00000 204 5.0174 0.00000 205 5.0437 0.00000 206 5.0980 0.00000 207 5.1514 0.00000 208 5.2381 0.00000 209 5.2789 0.00000 210 5.3806 0.00000 211 5.4157 0.00000 212 5.4341 0.00000 213 5.5651 0.00000 214 5.5843 0.00000 215 5.6592 0.00000 216 5.6957 0.00000 217 5.7452 0.00000 218 5.7740 0.00000 219 5.8097 0.00000 220 5.8304 0.00000 221 5.8956 0.00000 222 5.9247 0.00000 223 6.0188 0.00000 224 6.0449 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5508 2.00000 2 -28.5508 2.00000 3 -26.3271 2.00000 4 -26.3271 2.00000 5 -25.6929 2.00000 6 -25.6929 2.00000 7 -25.5681 2.00000 8 -25.5681 2.00000 9 -25.2485 2.00000 10 -25.2485 2.00000 11 -25.1090 2.00000 12 -25.1090 2.00000 13 -24.6371 2.00000 14 -24.6371 2.00000 15 -24.4777 2.00000 16 -24.4777 2.00000 17 -24.4102 2.00000 18 -24.4102 2.00000 19 -24.3508 2.00000 20 -24.3508 2.00000 21 -24.1085 2.00000 22 -24.1085 2.00000 23 -23.3291 2.00000 24 -23.3291 2.00000 25 -23.2283 2.00000 26 -23.2283 2.00000 27 -22.1971 2.00000 28 -22.1971 2.00000 29 -21.8456 2.00000 30 -21.8456 2.00000 31 -21.6224 2.00000 32 -21.6224 2.00000 33 -21.2746 2.00000 34 -21.2746 2.00000 35 -20.3965 2.00000 36 -20.3965 2.00000 37 -20.3125 2.00000 38 -20.3125 2.00000 39 -20.1072 2.00000 40 -20.1072 2.00000 41 -14.7112 2.00000 42 -14.7112 2.00000 43 -14.1665 2.00000 44 -14.1665 2.00000 45 -13.6508 2.00000 46 -13.6508 2.00000 47 -13.4762 2.00000 48 -13.4762 2.00000 49 -12.9324 2.00000 50 -12.9324 2.00000 51 -12.8263 2.00000 52 -12.8263 2.00000 53 -12.6629 2.00000 54 -12.6629 2.00000 55 -11.9247 2.00000 56 -11.9247 2.00000 57 -11.6840 2.00000 58 -11.6840 2.00000 59 -11.5063 2.00000 60 -11.5063 2.00000 61 -11.2979 2.00000 62 -11.2979 2.00000 63 -10.9894 2.00000 64 -10.9894 2.00000 65 -10.8221 2.00000 66 -10.8221 2.00000 67 -10.7655 2.00000 68 -10.7655 2.00000 69 -10.5664 2.00000 70 -10.5664 2.00000 71 -10.3306 2.00000 72 -10.3306 2.00000 73 -10.1198 2.00000 74 -10.1198 2.00000 75 -10.0419 2.00000 76 -10.0419 2.00000 77 -9.8556 2.00000 78 -9.8556 2.00000 79 -9.7498 2.00000 80 -9.7498 2.00000 81 -9.6872 2.00000 82 -9.6872 2.00000 83 -9.5866 2.00000 84 -9.5866 2.00000 85 -9.0092 2.00000 86 -9.0092 2.00000 87 -8.7145 2.00000 88 -8.7145 2.00000 89 -8.5196 2.00000 90 -8.5196 2.00000 91 -8.4641 2.00000 92 -8.4641 2.00000 93 -8.3275 2.00000 94 -8.3275 2.00000 95 -8.1917 2.00000 96 -8.1917 2.00000 97 -8.1369 2.00000 98 -8.1369 2.00000 99 -8.0400 2.00000 100 -8.0400 2.00000 101 -7.9844 2.00000 102 -7.9844 2.00000 103 -7.8707 2.00000 104 -7.8707 2.00000 105 -7.7849 2.00000 106 -7.7849 2.00000 107 -7.7475 2.00000 108 -7.7475 2.00000 109 -7.6086 2.00000 110 -7.6086 2.00000 111 -7.5188 2.00000 112 -7.5188 2.00000 113 -7.4884 2.00000 114 -7.4884 2.00000 115 -7.1274 2.00000 116 -7.1274 2.00000 117 -6.8940 2.00000 118 -6.8940 2.00000 119 -6.7324 2.00000 120 -6.7324 2.00000 121 -6.7145 2.00000 122 -6.7145 2.00000 123 -6.4693 2.00000 124 -6.4693 2.00000 125 -6.3384 2.00000 126 -6.3384 2.00000 127 -6.2393 2.00000 128 -6.2393 2.00000 129 -6.1888 2.00000 130 -6.1888 2.00000 131 -6.0405 2.00000 132 -6.0405 2.00000 133 -5.3710 2.00000 134 -5.3710 2.00000 135 -5.3034 2.00000 136 -5.3034 2.00000 137 -5.0710 2.00000 138 -5.0710 2.00000 139 -4.8327 2.00000 140 -4.8327 2.00000 141 -4.5224 2.00000 142 -4.5224 2.00000 143 -4.3659 2.00000 144 -4.3659 2.00000 145 -4.3004 2.00000 146 -4.3004 2.00000 147 -3.9710 2.00000 148 -3.9710 2.00000 149 -3.8124 2.00000 150 -3.8124 2.00000 151 -3.7612 2.00000 152 -3.7612 2.00000 153 -3.5040 2.00000 154 -3.5040 2.00000 155 -2.4671 2.00000 156 -2.4671 2.00000 157 -2.2458 2.00000 158 -2.2458 2.00000 159 -1.9867 2.00000 160 -1.9867 2.00000 161 -1.0364 0.00000 162 -1.0364 0.00000 163 0.4165 0.00000 164 0.4165 0.00000 165 1.2509 0.00000 166 1.2509 0.00000 167 1.5906 0.00000 168 1.5906 0.00000 169 1.9716 0.00000 170 1.9716 0.00000 171 2.1952 0.00000 172 2.1952 0.00000 173 2.5056 0.00000 174 2.5056 0.00000 175 2.6502 0.00000 176 2.6502 0.00000 177 2.8902 0.00000 178 2.8902 0.00000 179 2.9876 0.00000 180 2.9876 0.00000 181 3.1065 0.00000 182 3.1065 0.00000 183 3.2229 0.00000 184 3.2229 0.00000 185 3.4748 0.00000 186 3.4748 0.00000 187 3.5838 0.00000 188 3.5838 0.00000 189 3.6769 0.00000 190 3.6769 0.00000 191 3.9088 0.00000 192 3.9088 0.00000 193 4.2749 0.00000 194 4.2749 0.00000 195 4.3730 0.00000 196 4.3730 0.00000 197 4.4930 0.00000 198 4.4930 0.00000 199 4.6185 0.00000 200 4.6185 0.00000 201 4.8208 0.00000 202 4.8208 0.00000 203 4.9253 0.00000 204 4.9253 0.00000 205 4.9973 0.00000 206 4.9973 0.00000 207 5.2153 0.00000 208 5.2153 0.00000 209 5.2682 0.00000 210 5.2682 0.00000 211 5.4550 0.00000 212 5.4550 0.00000 213 5.5073 0.00000 214 5.5073 0.00000 215 5.6077 0.00000 216 5.6077 0.00000 217 5.7437 0.00000 218 5.7437 0.00000 219 5.8784 0.00000 220 5.8784 0.00000 221 5.9281 0.00000 222 5.9281 0.00000 223 6.0081 0.00000 224 6.0081 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5488 2.00000 2 -28.5486 2.00000 3 -26.3278 2.00000 4 -26.3254 2.00000 5 -25.6876 2.00000 6 -25.6721 2.00000 7 -25.5949 2.00000 8 -25.5819 2.00000 9 -25.2417 2.00000 10 -25.2285 2.00000 11 -25.1290 2.00000 12 -25.1262 2.00000 13 -24.7023 2.00000 14 -24.6974 2.00000 15 -24.4776 2.00000 16 -24.4761 2.00000 17 -24.4677 2.00000 18 -24.4525 2.00000 19 -24.2266 2.00000 20 -24.2254 2.00000 21 -24.1003 2.00000 22 -24.1000 2.00000 23 -23.3371 2.00000 24 -23.3245 2.00000 25 -23.2276 2.00000 26 -23.2272 2.00000 27 -22.1949 2.00000 28 -22.1923 2.00000 29 -21.8883 2.00000 30 -21.8767 2.00000 31 -21.6073 2.00000 32 -21.5732 2.00000 33 -21.2930 2.00000 34 -21.2406 2.00000 35 -20.4144 2.00000 36 -20.3759 2.00000 37 -20.3294 2.00000 38 -20.3253 2.00000 39 -20.1248 2.00000 40 -20.0769 2.00000 41 -14.7719 2.00000 42 -14.7447 2.00000 43 -14.1737 2.00000 44 -14.1593 2.00000 45 -13.7577 2.00000 46 -13.7560 2.00000 47 -13.4398 2.00000 48 -13.3920 2.00000 49 -13.1143 2.00000 50 -13.0760 2.00000 51 -12.8341 2.00000 52 -12.7889 2.00000 53 -12.5681 2.00000 54 -12.5669 2.00000 55 -11.8754 2.00000 56 -11.7951 2.00000 57 -11.7057 2.00000 58 -11.6815 2.00000 59 -11.4747 2.00000 60 -11.3355 2.00000 61 -11.3267 2.00000 62 -11.1752 2.00000 63 -11.0194 2.00000 64 -10.9514 2.00000 65 -10.8536 2.00000 66 -10.8354 2.00000 67 -10.7920 2.00000 68 -10.6804 2.00000 69 -10.6052 2.00000 70 -10.4301 2.00000 71 -10.2826 2.00000 72 -10.2353 2.00000 73 -10.1136 2.00000 74 -10.1120 2.00000 75 -10.0620 2.00000 76 -10.0093 2.00000 77 -10.0022 2.00000 78 -9.9755 2.00000 79 -9.7159 2.00000 80 -9.7074 2.00000 81 -9.6993 2.00000 82 -9.6751 2.00000 83 -9.5485 2.00000 84 -9.5394 2.00000 85 -9.0913 2.00000 86 -9.0471 2.00000 87 -8.7608 2.00000 88 -8.7591 2.00000 89 -8.6337 2.00000 90 -8.5612 2.00000 91 -8.3882 2.00000 92 -8.3587 2.00000 93 -8.3097 2.00000 94 -8.3033 2.00000 95 -8.2133 2.00000 96 -8.1996 2.00000 97 -8.1352 2.00000 98 -8.1266 2.00000 99 -8.1163 2.00000 100 -8.0773 2.00000 101 -8.0115 2.00000 102 -7.9939 2.00000 103 -7.8997 2.00000 104 -7.8729 2.00000 105 -7.7950 2.00000 106 -7.7830 2.00000 107 -7.6914 2.00000 108 -7.6764 2.00000 109 -7.6354 2.00000 110 -7.5974 2.00000 111 -7.5833 2.00000 112 -7.5090 2.00000 113 -7.4937 2.00000 114 -7.4492 2.00000 115 -7.2110 2.00000 116 -7.0669 2.00000 117 -7.0038 2.00000 118 -6.7864 2.00000 119 -6.7708 2.00000 120 -6.7387 2.00000 121 -6.7209 2.00000 122 -6.6633 2.00000 123 -6.4908 2.00000 124 -6.4058 2.00000 125 -6.3874 2.00000 126 -6.3107 2.00000 127 -6.3048 2.00000 128 -6.2506 2.00000 129 -6.2087 2.00000 130 -6.2032 2.00000 131 -6.1012 2.00000 132 -6.1006 2.00000 133 -5.4744 2.00000 134 -5.3831 2.00000 135 -5.3211 2.00000 136 -5.2393 2.00000 137 -5.0581 2.00000 138 -5.0208 2.00000 139 -4.8825 2.00000 140 -4.8505 2.00000 141 -4.5663 2.00000 142 -4.4693 2.00000 143 -4.4363 2.00000 144 -4.3626 2.00000 145 -4.2886 2.00000 146 -4.2735 2.00000 147 -3.9791 2.00000 148 -3.9706 2.00000 149 -3.8598 2.00000 150 -3.7872 2.00000 151 -3.7565 2.00000 152 -3.7483 2.00000 153 -3.5117 2.00000 154 -3.4723 2.00000 155 -2.4860 2.00000 156 -2.4476 2.00000 157 -2.2803 2.00000 158 -2.2007 2.00000 159 -1.9977 2.00000 160 -1.9757 2.00000 161 -0.8183 0.00000 162 -0.7255 0.00000 163 0.2798 0.00000 164 0.3176 0.00000 165 1.0124 0.00000 166 1.0579 0.00000 167 1.5284 0.00000 168 1.7122 0.00000 169 2.0614 0.00000 170 2.1020 0.00000 171 2.2784 0.00000 172 2.2837 0.00000 173 2.4301 0.00000 174 2.5719 0.00000 175 2.6817 0.00000 176 2.7035 0.00000 177 2.8009 0.00000 178 2.9211 0.00000 179 3.0404 0.00000 180 3.1146 0.00000 181 3.1366 0.00000 182 3.1619 0.00000 183 3.2642 0.00000 184 3.2795 0.00000 185 3.3459 0.00000 186 3.4648 0.00000 187 3.5491 0.00000 188 3.5816 0.00000 189 3.6768 0.00000 190 3.7066 0.00000 191 3.9429 0.00000 192 3.9577 0.00000 193 4.1627 0.00000 194 4.1632 0.00000 195 4.3122 0.00000 196 4.4056 0.00000 197 4.5221 0.00000 198 4.5343 0.00000 199 4.6739 0.00000 200 4.6795 0.00000 201 4.7923 0.00000 202 4.8382 0.00000 203 4.8664 0.00000 204 4.9627 0.00000 205 4.9659 0.00000 206 5.0069 0.00000 207 5.0717 0.00000 208 5.1786 0.00000 209 5.2126 0.00000 210 5.3400 0.00000 211 5.4062 0.00000 212 5.4705 0.00000 213 5.5946 0.00000 214 5.6030 0.00000 215 5.6440 0.00000 216 5.6461 0.00000 217 5.6901 0.00000 218 5.7145 0.00000 219 5.7627 0.00000 220 5.8370 0.00000 221 5.8579 0.00000 222 5.9065 0.00000 223 5.9309 0.00000 224 5.9843 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.042 0.020 -0.002 0.005 -0.004 0.007 0.016 -0.012 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.042 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.015 -0.006 0.020 -0.001 0.004 -0.010 0.117 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.012 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288980 Edisp (eV): -5.34363 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79446.18967 79875.92943-86399.65117 -391.99569 372.98312 329.70453 Hartree 84232.67500 84562.04547-78625.25262 -208.37085 180.00627 193.49612 E(xc) -1470.79018 -1470.10282 -1473.67132 -0.94271 1.02054 0.89725 Local ************************160662.03139 566.51959 -514.13449 -496.00958 n-local -843.17691 -834.91592 -857.20867 -2.52549 0.63253 0.96032 augment 207.67075 208.35540 219.76201 2.16814 -2.52382 -1.64561 Kinetic 6077.36615 6073.15368 6263.87168 35.74769 -37.48318 -27.95952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78237 -6.62431 -5.92527 0.10608 -0.07570 -0.00783 ------------------------------------------------------------------------------------- Total 3.65349 0.60712 -3.30532 0.70677 0.42526 -0.56430 in kB 3.15371 0.52407 -2.85316 0.61009 0.36708 -0.48711 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.351E+01 0.248E+00 0.147E+03 -.278E+01 0.818E-01 -.148E+03 -.739E+00 -.328E+00 0.142E+01 -.896E-04 0.797E-04 -.198E-03 0.351E+01 0.248E+00 0.147E+03 -.278E+01 0.818E-01 -.148E+03 -.739E+00 -.328E+00 0.142E+01 -.896E-04 0.797E-04 -.198E-03 -.122E+01 0.874E+00 -.282E+03 0.101E+01 -.151E+01 0.281E+03 0.222E+00 0.668E+00 0.111E+01 -.143E-03 -.533E-04 -.101E-02 -.122E+01 0.874E+00 -.282E+03 0.101E+01 -.151E+01 0.281E+03 0.222E+00 0.668E+00 0.111E+01 -.143E-03 -.533E-04 -.101E-02 -.750E+01 -.547E+01 -.293E+03 0.631E+01 0.701E+01 0.287E+03 0.117E+01 -.152E+01 0.590E+01 0.173E-03 -.597E-03 -.120E-03 0.415E+01 0.344E+01 0.995E+03 -.528E+01 -.631E+01 -.100E+04 0.116E+01 0.290E+01 0.596E+01 0.157E-04 0.462E-03 -.388E-02 -.750E+01 -.547E+01 -.293E+03 0.631E+01 0.701E+01 0.287E+03 0.117E+01 -.152E+01 0.590E+01 0.173E-03 -.597E-03 -.120E-03 0.415E+01 0.344E+01 0.995E+03 -.528E+01 -.631E+01 -.100E+04 0.116E+01 0.290E+01 0.596E+01 0.157E-04 0.462E-03 -.388E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.950E+01 0.570E-03 -.323E-04 0.408E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.254E+02 0.196E+02 -.146E-02 0.138E-02 -.408E-02 -.187E+03 0.113E+03 -.187E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.224E+02 0.950E+01 0.570E-03 -.323E-04 0.408E-03 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.254E+02 0.196E+02 -.146E-02 0.138E-02 -.408E-02 -.932E+01 -.846E+02 -.871E+03 0.105E+02 0.948E+02 0.902E+03 -.116E+01 -.102E+02 -.306E+02 0.403E-03 -.586E-04 -.675E-03 -.188E+02 0.235E+03 0.125E+04 0.226E+02 -.278E+03 -.128E+04 -.379E+01 0.424E+02 0.325E+02 0.961E-03 -.855E-03 -.392E-02 -.932E+01 -.846E+02 -.871E+03 0.105E+02 0.948E+02 0.902E+03 -.116E+01 -.102E+02 -.306E+02 0.403E-03 -.586E-04 -.675E-03 -.188E+02 0.235E+03 0.125E+04 0.226E+02 -.278E+03 -.128E+04 -.379E+01 0.424E+02 0.325E+02 0.961E-03 -.855E-03 -.392E-02 -.783E+00 -.208E+03 0.241E+02 0.402E+00 0.249E+03 -.539E+02 0.394E+00 -.415E+02 0.299E+02 0.269E-03 0.882E-03 -.137E-03 0.625E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.520E+01 0.133E+02 -.297E+02 -.437E-03 0.429E-03 -.941E-03 -.783E+00 -.208E+03 0.241E+02 0.402E+00 0.249E+03 -.539E+02 0.394E+00 -.415E+02 0.299E+02 0.269E-03 0.882E-03 -.137E-03 0.625E+02 0.997E+02 0.477E+03 -.677E+02 -.113E+03 -.448E+03 0.520E+01 0.133E+02 -.297E+02 -.437E-03 0.429E-03 -.941E-03 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.347E+02 0.261E+02 0.925E+01 -.464E-04 0.109E-03 -.696E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.725E+01 0.133E-03 0.104E-03 -.360E-02 0.177E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.347E+02 0.261E+02 0.925E+01 -.464E-04 0.109E-03 -.696E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.725E+01 0.133E-03 0.104E-03 -.360E-02 -.113E+02 -.169E+02 0.201E+03 -.848E+00 0.108E+02 -.238E+03 0.121E+02 0.611E+01 0.363E+02 0.421E-03 0.191E-03 0.733E-03 0.202E+02 0.290E+02 0.602E+03 -.114E+02 -.402E+02 -.575E+03 -.888E+01 0.112E+02 -.270E+02 0.291E-02 -.289E-02 -.227E-02 -.113E+02 -.169E+02 0.201E+03 -.848E+00 0.108E+02 -.238E+03 0.121E+02 0.611E+01 0.363E+02 0.421E-03 0.191E-03 0.733E-03 0.202E+02 0.290E+02 0.602E+03 -.114E+02 -.402E+02 -.575E+03 -.888E+01 0.112E+02 -.270E+02 0.291E-02 -.289E-02 -.227E-02 -.330E+02 0.404E+02 0.938E+02 0.681E+02 -.524E+02 -.732E+02 -.351E+02 0.121E+02 -.206E+02 -.432E-04 -.234E-02 0.100E-02 0.474E+02 -.547E+02 0.750E+03 -.715E+02 0.633E+02 -.740E+03 0.241E+02 -.857E+01 -.983E+01 0.102E-03 0.675E-03 -.271E-02 -.330E+02 0.404E+02 0.938E+02 0.681E+02 -.524E+02 -.732E+02 -.351E+02 0.121E+02 -.206E+02 -.432E-04 -.234E-02 0.100E-02 0.474E+02 -.547E+02 0.750E+03 -.715E+02 0.633E+02 -.740E+03 0.241E+02 -.857E+01 -.983E+01 0.102E-03 0.675E-03 -.271E-02 0.530E+02 -.287E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.297E+02 0.841E-03 0.245E-03 0.310E-03 -.565E+02 -.115E+02 0.512E+03 0.422E+02 -.178E+01 -.485E+03 0.143E+02 0.133E+02 -.262E+02 0.113E-02 0.437E-04 -.331E-03 0.530E+02 -.287E+02 0.178E+03 -.744E+02 0.392E+02 -.148E+03 0.213E+02 -.106E+02 -.297E+02 0.841E-03 0.245E-03 0.310E-03 -.565E+02 -.115E+02 0.512E+03 0.422E+02 -.178E+01 -.485E+03 0.143E+02 0.133E+02 -.262E+02 0.113E-02 0.437E-04 -.331E-03 0.211E+01 -.649E+01 -.766E+03 -.199E+02 0.818E+01 0.794E+03 0.178E+02 -.165E+01 -.280E+02 -.244E-03 0.691E-03 -.185E-02 0.365E+02 0.449E+01 -.109E+04 -.574E+02 0.112E+02 0.112E+04 0.210E+02 -.156E+02 -.288E+02 -.188E-03 -.183E-02 -.442E-02 0.211E+01 -.649E+01 -.766E+03 -.199E+02 0.818E+01 0.794E+03 0.178E+02 -.165E+01 -.280E+02 -.244E-03 0.691E-03 -.185E-02 0.365E+02 0.449E+01 -.109E+04 -.574E+02 0.112E+02 0.112E+04 0.210E+02 -.156E+02 -.288E+02 -.188E-03 -.183E-02 -.442E-02 0.118E+01 -.215E+00 -.776E+03 0.160E+02 0.289E+01 0.803E+03 -.172E+02 -.262E+01 -.265E+02 -.170E-02 -.166E-02 -.112E-02 -.344E+02 0.955E+01 -.108E+04 0.558E+02 0.829E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.265E-02 0.302E-03 -.363E-02 0.118E+01 -.215E+00 -.776E+03 0.160E+02 0.289E+01 0.803E+03 -.172E+02 -.262E+01 -.265E+02 -.170E-02 -.166E-02 -.112E-02 -.344E+02 0.955E+01 -.108E+04 0.558E+02 0.829E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.265E-02 0.302E-03 -.363E-02 -.381E+02 -.202E+02 -.111E+04 0.684E+02 0.173E+02 0.108E+04 -.303E+02 0.297E+01 0.290E+02 -.431E-02 0.366E-02 -.508E-02 0.419E+01 -.704E+01 -.397E+03 -.282E+01 0.220E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.169E-02 0.392E-04 -.164E-03 -.381E+02 -.202E+02 -.111E+04 0.684E+02 0.173E+02 0.108E+04 -.303E+02 0.297E+01 0.290E+02 -.431E-02 0.366E-02 -.508E-02 0.419E+01 -.704E+01 -.397E+03 -.282E+01 0.220E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.169E-02 0.392E-04 -.164E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.497E+01 -.932E-04 0.120E-03 0.241E-03 0.227E+01 0.126E+02 0.173E+03 -.535E+00 -.154E+02 -.178E+03 -.174E+01 0.287E+01 0.439E+01 -.472E-04 -.117E-03 -.629E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.497E+01 -.932E-04 0.120E-03 0.241E-03 0.227E+01 0.126E+02 0.173E+03 -.535E+00 -.154E+02 -.178E+03 -.174E+01 0.287E+01 0.439E+01 -.472E-04 -.116E-03 -.629E-03 -.476E+02 0.291E+02 -.793E+01 0.536E+02 -.334E+02 0.116E+02 -.598E+01 0.432E+01 -.364E+01 -.222E-04 0.153E-04 0.187E-03 0.415E+02 -.239E+02 0.140E+03 -.468E+02 0.290E+02 -.142E+03 0.537E+01 -.506E+01 0.249E+01 -.240E-04 -.109E-03 -.474E-03 -.476E+02 0.291E+02 -.793E+01 0.536E+02 -.334E+02 0.116E+02 -.598E+01 0.432E+01 -.364E+01 -.222E-04 0.153E-04 0.187E-03 0.415E+02 -.239E+02 0.140E+03 -.468E+02 0.290E+02 -.142E+03 0.537E+01 -.506E+01 0.249E+01 -.240E-04 -.109E-03 -.474E-03 0.568E+02 0.484E+02 0.628E+02 -.628E+02 -.532E+02 -.662E+02 0.596E+01 0.476E+01 0.342E+01 0.254E-03 -.769E-05 0.307E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.616E+01 -.378E+01 -.519E+00 -.482E-04 0.113E-03 -.380E-03 0.568E+02 0.484E+02 0.628E+02 -.628E+02 -.532E+02 -.662E+02 0.596E+01 0.476E+01 0.342E+01 0.254E-03 -.769E-05 0.307E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.616E+01 -.378E+01 -.519E+00 -.482E-04 0.113E-03 -.380E-03 0.257E+02 -.607E+02 0.206E+02 -.286E+02 0.683E+02 -.210E+02 0.281E+01 -.755E+01 0.381E+00 0.121E-03 -.195E-03 0.272E-03 -.103E+02 0.244E+02 0.191E+03 0.110E+02 -.301E+02 -.196E+03 -.756E+00 0.566E+01 0.465E+01 -.998E-04 -.665E-04 -.633E-03 0.257E+02 -.607E+02 0.206E+02 -.286E+02 0.683E+02 -.210E+02 0.281E+01 -.755E+01 0.381E+00 0.121E-03 -.195E-03 0.272E-03 -.103E+02 0.244E+02 0.191E+03 0.110E+02 -.301E+02 -.196E+03 -.756E+00 0.566E+01 0.465E+01 -.998E-04 -.665E-04 -.633E-03 -.694E+02 -.162E+02 0.707E+02 0.768E+02 0.171E+02 -.734E+02 -.743E+01 -.935E+00 0.273E+01 -.793E-04 0.212E-04 -.445E-04 -.529E+00 -.295E+01 0.159E+03 -.262E+01 0.350E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 0.209E-03 0.728E-05 -.204E-03 -.694E+02 -.162E+02 0.707E+02 0.768E+02 0.171E+02 -.734E+02 -.743E+01 -.935E+00 0.273E+01 -.793E-04 0.212E-04 -.445E-04 -.529E+00 -.295E+01 0.159E+03 -.262E+01 0.350E+01 -.164E+03 0.318E+01 -.532E+00 0.455E+01 0.209E-03 0.728E-05 -.204E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.853E+02 0.211E+01 0.389E+01 0.375E+01 -.143E-03 0.105E-03 -.113E-03 -.607E+02 -.342E+02 0.113E+03 0.675E+02 0.381E+02 -.115E+03 -.687E+01 -.389E+01 0.162E+01 -.177E-03 -.122E-03 -.220E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.853E+02 0.211E+01 0.389E+01 0.375E+01 -.143E-03 0.105E-03 -.113E-03 -.607E+02 -.342E+02 0.113E+03 0.675E+02 0.381E+02 -.115E+03 -.687E+01 -.389E+01 0.162E+01 -.177E-03 -.122E-03 -.220E-03 0.243E+01 -.210E+02 -.420E+02 -.356E+01 0.253E+02 0.363E+02 0.114E+01 -.428E+01 0.566E+01 0.446E-04 0.161E-04 -.507E-04 0.169E+02 0.613E+02 -.145E+03 -.172E+02 -.684E+02 0.142E+03 0.345E+00 0.707E+01 0.274E+01 0.717E-04 -.429E-04 -.457E-03 0.243E+01 -.210E+02 -.420E+02 -.356E+01 0.253E+02 0.363E+02 0.114E+01 -.428E+01 0.566E+01 0.446E-04 0.161E-04 -.507E-04 0.169E+02 0.613E+02 -.145E+03 -.172E+02 -.684E+02 0.142E+03 0.345E+00 0.707E+01 0.274E+01 0.717E-04 -.429E-04 -.457E-03 -.489E+02 0.140E+02 -.106E+03 0.552E+02 -.180E+02 0.105E+03 -.620E+01 0.402E+01 0.136E+01 -.573E-04 0.178E-03 -.249E-03 -.508E+02 -.209E+02 -.151E+03 0.572E+02 0.234E+02 0.148E+03 -.635E+01 -.253E+01 0.304E+01 0.194E-03 -.704E-04 -.492E-03 -.489E+02 0.140E+02 -.106E+03 0.552E+02 -.180E+02 0.105E+03 -.620E+01 0.402E+01 0.136E+01 -.573E-04 0.178E-03 -.249E-03 -.508E+02 -.209E+02 -.151E+03 0.572E+02 0.234E+02 0.148E+03 -.635E+01 -.253E+01 0.304E+01 0.194E-03 -.704E-04 -.492E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.606E+01 0.404E+01 0.143E+01 -.886E-04 -.197E-03 -.195E-03 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.195E+02 0.144E+03 0.644E+01 -.230E+01 0.322E+01 0.637E-04 0.784E-06 -.471E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.606E+01 0.404E+01 0.143E+01 -.886E-04 -.197E-03 -.195E-03 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.195E+02 0.144E+03 0.644E+01 -.230E+01 0.322E+01 0.637E-04 0.784E-06 -.471E-03 -.275E+01 -.143E+02 -.455E+02 0.384E+01 0.181E+02 0.402E+02 -.111E+01 -.381E+01 0.531E+01 0.677E-04 0.121E-03 -.384E-03 -.138E+02 0.663E+02 -.154E+03 0.140E+02 -.738E+02 0.152E+03 -.151E+00 0.751E+01 0.203E+01 -.692E-04 0.357E-04 -.587E-03 -.275E+01 -.143E+02 -.455E+02 0.384E+01 0.181E+02 0.402E+02 -.111E+01 -.381E+01 0.531E+01 0.677E-04 0.121E-03 -.384E-03 -.138E+02 0.663E+02 -.154E+03 0.140E+02 -.738E+02 0.152E+03 -.151E+00 0.751E+01 0.203E+01 -.692E-04 0.357E-04 -.587E-03 0.488E+02 -.655E+02 -.200E+03 -.539E+02 0.721E+02 0.201E+03 0.506E+01 -.665E+01 -.937E+00 -.117E-03 -.250E-04 -.476E-03 0.389E+02 0.110E+02 -.338E+01 -.456E+02 -.126E+02 -.724E+00 0.667E+01 0.157E+01 0.407E+01 -.528E-04 0.114E-04 0.678E-04 0.488E+02 -.655E+02 -.200E+03 -.539E+02 0.721E+02 0.201E+03 0.506E+01 -.665E+01 -.937E+00 -.117E-03 -.250E-04 -.476E-03 0.389E+02 0.110E+02 -.338E+01 -.456E+02 -.126E+02 -.724E+00 0.667E+01 0.157E+01 0.407E+01 -.528E-04 0.114E-04 0.678E-04 0.971E+01 0.493E+02 -.249E+03 -.107E+02 -.546E+02 0.256E+03 0.985E+00 0.532E+01 -.649E+01 0.725E-04 -.271E-03 -.255E-03 -.334E+02 0.211E+02 -.548E+01 0.397E+02 -.238E+02 0.153E+01 -.632E+01 0.260E+01 0.392E+01 -.104E-04 -.258E-04 0.576E-04 0.971E+01 0.493E+02 -.249E+03 -.107E+02 -.546E+02 0.256E+03 0.985E+00 0.532E+01 -.649E+01 0.725E-04 -.271E-03 -.255E-03 -.334E+02 0.211E+02 -.548E+01 0.397E+02 -.238E+02 0.153E+01 -.632E+01 0.260E+01 0.392E+01 -.104E-04 -.258E-04 0.576E-04 ----------------------------------------------------------------------------------------------- 0.708E+01 0.236E+02 0.154E+03 0.107E-12 0.220E-12 0.225E-12 -.706E+01 -.236E+02 -.154E+03 -.102E-01 -.305E-02 -.871E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14343 -0.16257 15.14649 0.004817 0.014137 0.009525 3.46180 4.78773 15.14649 0.004817 0.014137 0.009525 6.88746 9.13796 21.21715 0.001832 0.022129 0.009575 3.28223 4.18767 21.21715 0.001832 0.022129 0.009575 3.21219 8.19877 19.00774 -0.013818 0.015891 0.027808 3.91642 1.49477 12.65946 0.020551 0.029351 0.038853 6.81743 3.24847 19.00774 -0.013818 0.015891 0.027808 0.31118 6.44506 12.65946 0.020551 0.029351 0.038853 0.84379 2.44580 18.80012 0.007716 0.011697 0.005886 6.42236 7.37093 12.31354 0.001916 -0.018062 -0.010149 4.44903 7.39609 18.80012 0.007716 0.011697 0.005886 2.81712 2.42064 12.31354 0.001916 -0.018062 -0.010149 3.26962 8.72109 20.49126 0.024480 0.002259 -0.030141 4.02311 0.32645 11.82007 -0.014783 -0.006117 0.004999 6.87486 3.77080 20.49126 0.024480 0.002259 -0.030141 0.41788 5.27674 11.82007 -0.014783 -0.006117 0.004999 3.12352 9.36715 18.16070 0.019587 -0.000261 0.005934 3.65540 0.99381 14.13239 -0.002896 -0.000478 -0.031187 6.72875 4.41685 18.16070 0.019587 -0.000261 0.005934 0.05017 5.94411 14.13239 -0.002896 -0.000478 -0.031187 2.03682 7.30405 18.90709 -0.034229 -0.045342 -0.003519 5.21222 2.27307 12.73968 -0.006842 -0.004551 0.006576 5.64206 2.35375 18.90709 -0.034229 -0.045342 -0.003519 1.60698 7.22337 12.73968 -0.006842 -0.004551 0.006576 1.18117 0.62924 16.57570 -0.001091 -0.010520 -0.007716 5.50251 8.75237 14.21360 -0.029244 0.002160 -0.051156 4.78641 5.57953 16.57570 -0.001091 -0.010520 -0.007716 1.89728 3.80208 14.21360 -0.029244 0.002160 -0.051156 1.90962 5.07765 16.65585 0.041676 0.011981 0.019873 4.95017 4.63503 13.85644 -0.002622 0.012842 0.015533 5.51485 0.12735 16.65585 0.041676 0.011981 0.019873 1.34493 9.58533 13.85644 -0.002622 0.012842 0.015533 0.58893 7.73760 15.88886 0.022356 0.007306 -0.011320 6.74944 1.87295 14.70162 0.007219 -0.001492 0.007216 4.19417 2.78730 15.88886 0.022356 0.007306 -0.011320 3.14421 6.82324 14.70162 0.007219 -0.001492 0.007216 1.22199 0.57853 20.66402 -0.027981 0.022797 0.028911 1.18201 7.86065 21.98553 -0.011901 -0.006940 -0.001534 4.82723 5.52882 20.66402 -0.027981 0.022797 0.028911 4.78725 2.91035 21.98553 -0.011901 -0.006940 -0.001534 1.70876 5.50749 20.71604 0.011764 0.037023 -0.020095 1.78405 2.92206 21.97145 0.007586 0.014511 0.009575 5.31399 0.55719 20.71604 0.011764 0.037023 -0.020095 5.38928 7.87236 21.97145 0.007586 0.014511 0.009575 3.30918 5.16326 23.12973 -0.004128 -0.004159 0.004372 3.26340 3.39812 19.37981 0.016288 -0.012215 -0.001656 6.91442 0.21296 23.12973 -0.004128 -0.004159 0.004372 6.86864 8.34841 19.37981 0.016288 -0.012215 -0.001656 0.93851 1.35921 17.17180 0.004358 0.009247 0.005839 5.84095 8.20945 13.38342 0.006732 0.010892 0.022435 4.54375 6.30950 17.17180 0.004358 0.009247 0.005839 2.23572 3.25915 13.38342 0.006732 0.010892 0.022435 1.88673 0.12718 17.02933 0.007276 -0.000985 -0.012694 4.82554 9.39916 13.88815 0.032000 -0.024744 0.015661 5.49196 5.07747 17.02933 0.007276 -0.000985 -0.012694 1.22030 4.44887 13.88815 0.032000 -0.024744 0.015661 1.20210 4.53812 16.25556 -0.042564 -0.024107 -0.030344 5.80875 5.14541 13.92138 -0.009152 -0.013560 0.000995 4.80734 9.48841 16.25556 -0.042564 -0.024107 -0.030344 2.20352 0.19511 13.92138 -0.009152 -0.013560 0.000995 1.55156 5.99305 16.59844 -0.010541 0.019738 -0.001215 5.06779 3.85977 13.23541 0.006196 -0.009105 -0.003293 5.15679 1.04276 16.59844 -0.010541 0.019738 -0.001215 1.46256 8.81007 13.23541 0.006196 -0.009105 -0.003293 1.50781 7.84925 15.54719 -0.009888 -0.007128 0.016127 6.15413 1.98522 13.84871 0.009008 0.004332 -0.002074 5.11304 2.89896 15.54719 -0.009888 -0.007128 0.016127 2.54890 6.93552 13.84871 0.009008 0.004332 -0.002074 0.24020 7.03879 15.19604 0.003725 -0.005373 0.005839 0.37472 2.34804 14.49419 0.002807 -0.004345 -0.004011 3.84544 2.08849 15.19604 0.003725 -0.005373 0.005839 3.97995 7.29833 14.49419 0.002807 -0.004345 -0.004011 1.07063 1.17429 19.86685 -0.004667 -0.000826 -0.010182 1.14564 6.93789 21.61415 -0.000311 0.000385 0.003743 4.67587 6.12459 19.86685 -0.004667 -0.000826 -0.010182 4.75088 1.98760 21.61415 -0.000311 0.000385 0.003743 2.04111 0.04633 20.47055 0.018185 -0.011113 -0.007516 2.02649 8.18829 21.56624 0.005922 -0.005810 -0.020752 5.64635 4.99663 20.47055 0.018185 -0.011113 -0.007516 5.63172 3.23799 21.56624 0.005922 -0.005810 -0.020752 0.89653 4.96418 20.51283 -0.010906 -0.014536 -0.001723 0.93849 3.21628 21.53629 -0.015548 0.004381 0.001713 4.50176 0.01389 20.51283 -0.010906 -0.014536 -0.001723 4.54372 8.16657 21.53629 -0.015548 0.004381 0.001713 1.87083 6.09801 19.89994 0.000504 -0.023657 0.023349 1.79904 1.96985 21.69877 -0.004188 -0.013687 0.000569 5.47607 1.14772 19.89994 0.000504 -0.023657 0.023349 5.40427 6.92014 21.69877 -0.004188 -0.013687 0.000569 2.70983 5.92002 23.25839 -0.008126 0.006527 -0.006612 2.44324 3.19555 18.87229 0.006468 -0.001985 -0.004287 6.31507 0.96972 23.25839 -0.008126 0.006527 -0.006612 6.04847 8.14584 18.87229 0.006468 -0.001985 -0.004287 -0.43185 -0.38377 23.88604 -0.011440 0.008523 -0.021879 0.44603 8.01727 18.88421 -0.014098 0.002991 0.004146 3.17339 4.56652 23.88604 -0.011440 0.008523 -0.021879 4.05127 3.06697 18.88421 -0.014098 0.002991 0.004146 ----------------------------------------------------------------------------------- total drift: 0.002842 -0.004622 0.001030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8162480289 eV energy without entropy= -504.8162480289 energy(sigma->0) = -504.81624803 d Force = 0.2906257E-03[-0.685E-05, 0.588E-03] d Energy = 0.2888595E-03 0.177E-05 d Force =-0.1079371E+02[-0.108E+02,-0.108E+02] d Ewald =-0.1079371E+02 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7462543E-03 (-0.3995470E-01) number of electron 319.9999999 magnetization augmentation part 24.2867248 magnetization free energy = -0.499471868138E+03 energy without entropy= -0.499471868138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8046460E-03 (-0.8989803E-03) number of electron 319.9999999 magnetization augmentation part 24.2866504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.499472672784E+03 energy without entropy= -0.499472672784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3737576E-04 (-0.2192472E-04) number of electron 319.9999999 magnetization augmentation part 24.2868520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 1.0057 1.7754 free energy = -0.499472635408E+03 energy without entropy= -0.499472635408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2952220E-06 (-0.1547148E-04) number of electron 319.9999999 magnetization augmentation part 24.2867875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.1030 0.9676 0.9676 free energy = -0.499472635704E+03 energy without entropy= -0.499472635704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 410( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1326916E-06 (-0.3390542E-05) number of electron 319.9999999 magnetization augmentation part 24.2867875 magnetization free energy = -0.499472635836E+03 energy without entropy= -0.499472635836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6458 2 -41.6458 3 -44.6505 4 -44.6505 5-100.1092 6 -96.0751 7-100.1092 8 -96.0751 9 -79.8755 10 -75.7364 11 -79.8755 12 -75.7364 13 -80.2090 14 -75.3546 15 -80.2090 16 -75.3546 17 -79.4460 18 -76.1935 19 -79.4460 20 -76.1935 21 -79.7913 22 -75.9869 23 -79.7913 24 -75.9869 25 -78.5504 26 -77.1365 27 -78.5504 28 -77.1365 29 -78.5240 30 -76.6558 31 -78.5240 32 -76.6558 33 -77.5631 34 -77.3255 35 -77.5631 36 -77.3255 37 -80.7857 38 -80.7514 39 -80.7857 40 -80.7514 41 -80.7410 42 -80.6009 43 -80.7410 44 -80.6009 45 -81.6350 46 -79.9128 47 -81.6350 48 -79.9128 49 -42.5079 50 -39.3993 51 -42.5079 52 -39.3993 53 -42.3066 54 -40.5982 55 -42.3066 56 -40.5982 57 -42.3528 58 -39.8763 59 -42.3528 60 -39.8763 61 -42.0750 62 -39.8020 63 -42.0750 64 -39.8020 65 -41.3934 66 -39.6824 67 -41.3934 68 -39.6824 69 -40.0262 70 -41.0665 71 -40.0262 72 -41.0665 73 -43.7774 74 -44.1927 75 -43.7774 76 -44.1927 77 -44.1533 78 -44.1577 79 -44.1533 80 -44.1577 81 -44.0952 82 -44.0893 83 -44.0952 84 -44.0893 85 -43.4951 86 -44.0963 87 -43.4951 88 -44.0963 89 -45.4552 90 -43.3110 91 -45.4552 92 -43.3110 93 -45.4643 94 -43.2492 95 -45.4643 96 -43.2492 E-fermi : -1.7206 XC(G=0): -4.2321 alpha+bet : -3.1374 Fermi energy: -1.7205637480 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5591 2.00000 2 -28.5410 2.00000 3 -26.3346 2.00000 4 -26.3240 2.00000 5 -25.7479 2.00000 6 -25.6509 2.00000 7 -25.5535 2.00000 8 -25.4723 2.00000 9 -25.4495 2.00000 10 -25.2141 2.00000 11 -25.0997 2.00000 12 -25.0508 2.00000 13 -24.6434 2.00000 14 -24.6350 2.00000 15 -24.4877 2.00000 16 -24.4658 2.00000 17 -24.4205 2.00000 18 -24.3991 2.00000 19 -24.3563 2.00000 20 -24.3424 2.00000 21 -24.1680 2.00000 22 -24.0690 2.00000 23 -23.3435 2.00000 24 -23.3164 2.00000 25 -23.2320 2.00000 26 -23.2272 2.00000 27 -22.1993 2.00000 28 -22.1983 2.00000 29 -21.8506 2.00000 30 -21.8455 2.00000 31 -21.6736 2.00000 32 -21.5931 2.00000 33 -21.3245 2.00000 34 -21.2149 2.00000 35 -20.4251 2.00000 36 -20.3618 2.00000 37 -20.3349 2.00000 38 -20.3026 2.00000 39 -20.1378 2.00000 40 -20.0669 2.00000 41 -14.8568 2.00000 42 -14.4739 2.00000 43 -14.1810 2.00000 44 -14.1564 2.00000 45 -13.8800 2.00000 46 -13.7621 2.00000 47 -13.5024 2.00000 48 -13.1783 2.00000 49 -12.9818 2.00000 50 -12.8558 2.00000 51 -12.8541 2.00000 52 -12.8504 2.00000 53 -12.6365 2.00000 54 -12.6053 2.00000 55 -12.0605 2.00000 56 -11.8694 2.00000 57 -11.8203 2.00000 58 -11.6733 2.00000 59 -11.6261 2.00000 60 -11.3345 2.00000 61 -11.3103 2.00000 62 -11.2434 2.00000 63 -11.0880 2.00000 64 -10.9564 2.00000 65 -10.8420 2.00000 66 -10.7455 2.00000 67 -10.7343 2.00000 68 -10.7066 2.00000 69 -10.5982 2.00000 70 -10.5132 2.00000 71 -10.4057 2.00000 72 -10.2867 2.00000 73 -10.2112 2.00000 74 -10.0753 2.00000 75 -10.0506 2.00000 76 -10.0431 2.00000 77 -10.0060 2.00000 78 -9.7784 2.00000 79 -9.7619 2.00000 80 -9.7471 2.00000 81 -9.7393 2.00000 82 -9.6464 2.00000 83 -9.6157 2.00000 84 -9.4986 2.00000 85 -9.1854 2.00000 86 -8.8953 2.00000 87 -8.7654 2.00000 88 -8.6872 2.00000 89 -8.5442 2.00000 90 -8.4925 2.00000 91 -8.4791 2.00000 92 -8.3763 2.00000 93 -8.3737 2.00000 94 -8.3201 2.00000 95 -8.2397 2.00000 96 -8.2207 2.00000 97 -8.1217 2.00000 98 -8.1105 2.00000 99 -8.0073 2.00000 100 -7.9889 2.00000 101 -7.9333 2.00000 102 -7.9331 2.00000 103 -7.9201 2.00000 104 -7.8780 2.00000 105 -7.8561 2.00000 106 -7.8401 2.00000 107 -7.7771 2.00000 108 -7.7656 2.00000 109 -7.7444 2.00000 110 -7.5560 2.00000 111 -7.5546 2.00000 112 -7.5169 2.00000 113 -7.4962 2.00000 114 -7.3389 2.00000 115 -7.1839 2.00000 116 -6.9777 2.00000 117 -6.8262 2.00000 118 -6.8091 2.00000 119 -6.8057 2.00000 120 -6.7629 2.00000 121 -6.7219 2.00000 122 -6.6888 2.00000 123 -6.5320 2.00000 124 -6.5262 2.00000 125 -6.3633 2.00000 126 -6.3484 2.00000 127 -6.2674 2.00000 128 -6.2630 2.00000 129 -6.2106 2.00000 130 -6.0883 2.00000 131 -6.0652 2.00000 132 -6.0084 2.00000 133 -5.4136 2.00000 134 -5.3736 2.00000 135 -5.3642 2.00000 136 -5.2534 2.00000 137 -5.0956 2.00000 138 -5.0304 2.00000 139 -4.9002 2.00000 140 -4.7831 2.00000 141 -4.5480 2.00000 142 -4.5237 2.00000 143 -4.4721 2.00000 144 -4.3102 2.00000 145 -4.2970 2.00000 146 -4.2039 2.00000 147 -3.9681 2.00000 148 -3.9453 2.00000 149 -3.8446 2.00000 150 -3.8362 2.00000 151 -3.7388 2.00000 152 -3.7196 2.00000 153 -3.5673 2.00000 154 -3.4512 2.00000 155 -2.5012 2.00000 156 -2.4462 2.00000 157 -2.2928 2.00000 158 -2.1880 2.00000 159 -1.9901 2.00000 160 -1.9669 2.00000 161 -1.4703 0.00000 162 -0.2323 0.00000 163 0.0173 0.00000 164 0.4191 0.00000 165 1.0184 0.00000 166 1.2551 0.00000 167 1.6032 0.00000 168 1.8377 0.00000 169 1.9544 0.00000 170 1.9853 0.00000 171 2.0208 0.00000 172 2.3086 0.00000 173 2.4606 0.00000 174 2.4677 0.00000 175 2.6639 0.00000 176 2.7486 0.00000 177 2.8817 0.00000 178 2.9205 0.00000 179 2.9500 0.00000 180 3.0012 0.00000 181 3.0267 0.00000 182 3.1769 0.00000 183 3.2472 0.00000 184 3.3053 0.00000 185 3.4429 0.00000 186 3.4774 0.00000 187 3.5039 0.00000 188 3.7131 0.00000 189 3.7406 0.00000 190 3.7826 0.00000 191 3.8364 0.00000 192 3.9389 0.00000 193 4.1062 0.00000 194 4.1205 0.00000 195 4.1473 0.00000 196 4.2086 0.00000 197 4.2465 0.00000 198 4.4517 0.00000 199 4.4851 0.00000 200 4.5474 0.00000 201 4.7348 0.00000 202 5.0227 0.00000 203 5.0420 0.00000 204 5.0626 0.00000 205 5.1437 0.00000 206 5.2151 0.00000 207 5.2182 0.00000 208 5.3031 0.00000 209 5.3213 0.00000 210 5.3670 0.00000 211 5.4458 0.00000 212 5.5006 0.00000 213 5.5186 0.00000 214 5.5614 0.00000 215 5.6289 0.00000 216 5.6607 0.00000 217 5.7363 0.00000 218 5.7883 0.00000 219 5.7967 0.00000 220 5.8383 0.00000 221 5.8563 0.00000 222 5.9410 0.00000 223 5.9757 0.00000 224 6.0508 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5524 2.00000 2 -28.5434 2.00000 3 -26.3315 2.00000 4 -26.3261 2.00000 5 -25.7294 2.00000 6 -25.6832 2.00000 7 -25.5299 2.00000 8 -25.4910 2.00000 9 -25.4013 2.00000 10 -25.2847 2.00000 11 -25.0919 2.00000 12 -25.0685 2.00000 13 -24.6972 2.00000 14 -24.6848 2.00000 15 -24.4815 2.00000 16 -24.4705 2.00000 17 -24.4678 2.00000 18 -24.4530 2.00000 19 -24.2408 2.00000 20 -24.2106 2.00000 21 -24.1479 2.00000 22 -24.0733 2.00000 23 -23.3393 2.00000 24 -23.3259 2.00000 25 -23.2292 2.00000 26 -23.2271 2.00000 27 -22.1958 2.00000 28 -22.1949 2.00000 29 -21.8847 2.00000 30 -21.8837 2.00000 31 -21.6249 2.00000 32 -21.5850 2.00000 33 -21.2884 2.00000 34 -21.2364 2.00000 35 -20.4065 2.00000 36 -20.3702 2.00000 37 -20.3380 2.00000 38 -20.3264 2.00000 39 -20.1153 2.00000 40 -20.0799 2.00000 41 -14.8304 2.00000 42 -14.6585 2.00000 43 -14.1751 2.00000 44 -14.1621 2.00000 45 -13.8871 2.00000 46 -13.8134 2.00000 47 -13.3626 2.00000 48 -13.2866 2.00000 49 -13.1126 2.00000 50 -13.0713 2.00000 51 -12.8151 2.00000 52 -12.7895 2.00000 53 -12.5967 2.00000 54 -12.5369 2.00000 55 -11.9849 2.00000 56 -11.9484 2.00000 57 -11.6229 2.00000 58 -11.5436 2.00000 59 -11.5306 2.00000 60 -11.2991 2.00000 61 -11.2730 2.00000 62 -11.2715 2.00000 63 -11.0292 2.00000 64 -10.9511 2.00000 65 -10.8475 2.00000 66 -10.8081 2.00000 67 -10.7765 2.00000 68 -10.6607 2.00000 69 -10.5651 2.00000 70 -10.4982 2.00000 71 -10.3129 2.00000 72 -10.2529 2.00000 73 -10.1342 2.00000 74 -10.1096 2.00000 75 -10.0727 2.00000 76 -10.0236 2.00000 77 -9.9966 2.00000 78 -9.9928 2.00000 79 -9.7498 2.00000 80 -9.7495 2.00000 81 -9.7146 2.00000 82 -9.6105 2.00000 83 -9.5616 2.00000 84 -9.4652 2.00000 85 -9.1462 2.00000 86 -8.9115 2.00000 87 -8.8325 2.00000 88 -8.7202 2.00000 89 -8.5954 2.00000 90 -8.5571 2.00000 91 -8.3887 2.00000 92 -8.3661 2.00000 93 -8.3337 2.00000 94 -8.3067 2.00000 95 -8.2381 2.00000 96 -8.1811 2.00000 97 -8.1371 2.00000 98 -8.1236 2.00000 99 -8.0816 2.00000 100 -8.0522 2.00000 101 -8.0352 2.00000 102 -7.9939 2.00000 103 -7.9648 2.00000 104 -7.8581 2.00000 105 -7.8421 2.00000 106 -7.7855 2.00000 107 -7.7847 2.00000 108 -7.7231 2.00000 109 -7.6756 2.00000 110 -7.5736 2.00000 111 -7.5373 2.00000 112 -7.5365 2.00000 113 -7.4930 2.00000 114 -7.4920 2.00000 115 -7.1138 2.00000 116 -7.0610 2.00000 117 -6.8433 2.00000 118 -6.8431 2.00000 119 -6.7694 2.00000 120 -6.7349 2.00000 121 -6.7271 2.00000 122 -6.6915 2.00000 123 -6.4509 2.00000 124 -6.4422 2.00000 125 -6.3744 2.00000 126 -6.3585 2.00000 127 -6.3098 2.00000 128 -6.2366 2.00000 129 -6.2102 2.00000 130 -6.1858 2.00000 131 -6.1177 2.00000 132 -6.0959 2.00000 133 -5.4458 2.00000 134 -5.4181 2.00000 135 -5.3366 2.00000 136 -5.2619 2.00000 137 -5.0638 2.00000 138 -5.0272 2.00000 139 -4.8730 2.00000 140 -4.8251 2.00000 141 -4.5432 2.00000 142 -4.5376 2.00000 143 -4.4069 2.00000 144 -4.3400 2.00000 145 -4.3062 2.00000 146 -4.2756 2.00000 147 -3.9821 2.00000 148 -3.9764 2.00000 149 -3.8258 2.00000 150 -3.8056 2.00000 151 -3.7412 2.00000 152 -3.7403 2.00000 153 -3.5282 2.00000 154 -3.4699 2.00000 155 -2.4744 2.00000 156 -2.4484 2.00000 157 -2.2636 2.00000 158 -2.2117 2.00000 159 -1.9910 2.00000 160 -1.9798 2.00000 161 -1.1169 0.00000 162 -0.4016 0.00000 163 0.3577 0.00000 164 0.5509 0.00000 165 0.7264 0.00000 166 1.2425 0.00000 167 1.4575 0.00000 168 1.6906 0.00000 169 1.8556 0.00000 170 1.8838 0.00000 171 2.1769 0.00000 172 2.3473 0.00000 173 2.4675 0.00000 174 2.4885 0.00000 175 2.5803 0.00000 176 2.7087 0.00000 177 2.8386 0.00000 178 2.8805 0.00000 179 3.0567 0.00000 180 3.0807 0.00000 181 3.1111 0.00000 182 3.1628 0.00000 183 3.3054 0.00000 184 3.3749 0.00000 185 3.4043 0.00000 186 3.4710 0.00000 187 3.5259 0.00000 188 3.5874 0.00000 189 3.7845 0.00000 190 3.8464 0.00000 191 3.9393 0.00000 192 4.0020 0.00000 193 4.2175 0.00000 194 4.2697 0.00000 195 4.3329 0.00000 196 4.3616 0.00000 197 4.3800 0.00000 198 4.5110 0.00000 199 4.6047 0.00000 200 4.6314 0.00000 201 4.7659 0.00000 202 4.7973 0.00000 203 4.8730 0.00000 204 5.0118 0.00000 205 5.0426 0.00000 206 5.0926 0.00000 207 5.1333 0.00000 208 5.2361 0.00000 209 5.2679 0.00000 210 5.3721 0.00000 211 5.4138 0.00000 212 5.4263 0.00000 213 5.5603 0.00000 214 5.5780 0.00000 215 5.6531 0.00000 216 5.6767 0.00000 217 5.7380 0.00000 218 5.7703 0.00000 219 5.8049 0.00000 220 5.8211 0.00000 221 5.8883 0.00000 222 5.9210 0.00000 223 6.0175 0.00000 224 6.0414 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5501 2.00000 2 -28.5501 2.00000 3 -26.3292 2.00000 4 -26.3292 2.00000 5 -25.6948 2.00000 6 -25.6948 2.00000 7 -25.5695 2.00000 8 -25.5695 2.00000 9 -25.2500 2.00000 10 -25.2500 2.00000 11 -25.1105 2.00000 12 -25.1105 2.00000 13 -24.6374 2.00000 14 -24.6374 2.00000 15 -24.4768 2.00000 16 -24.4768 2.00000 17 -24.4094 2.00000 18 -24.4094 2.00000 19 -24.3496 2.00000 20 -24.3496 2.00000 21 -24.1146 2.00000 22 -24.1146 2.00000 23 -23.3305 2.00000 24 -23.3305 2.00000 25 -23.2296 2.00000 26 -23.2296 2.00000 27 -22.1989 2.00000 28 -22.1989 2.00000 29 -21.8493 2.00000 30 -21.8493 2.00000 31 -21.6318 2.00000 32 -21.6318 2.00000 33 -21.2735 2.00000 34 -21.2735 2.00000 35 -20.3902 2.00000 36 -20.3902 2.00000 37 -20.3173 2.00000 38 -20.3173 2.00000 39 -20.1034 2.00000 40 -20.1034 2.00000 41 -14.7152 2.00000 42 -14.7152 2.00000 43 -14.1677 2.00000 44 -14.1677 2.00000 45 -13.6510 2.00000 46 -13.6510 2.00000 47 -13.4774 2.00000 48 -13.4774 2.00000 49 -12.9354 2.00000 50 -12.9354 2.00000 51 -12.8281 2.00000 52 -12.8281 2.00000 53 -12.6655 2.00000 54 -12.6655 2.00000 55 -11.9268 2.00000 56 -11.9268 2.00000 57 -11.6862 2.00000 58 -11.6862 2.00000 59 -11.5085 2.00000 60 -11.5085 2.00000 61 -11.2998 2.00000 62 -11.2998 2.00000 63 -10.9901 2.00000 64 -10.9901 2.00000 65 -10.8224 2.00000 66 -10.8224 2.00000 67 -10.7666 2.00000 68 -10.7666 2.00000 69 -10.5678 2.00000 70 -10.5678 2.00000 71 -10.3327 2.00000 72 -10.3327 2.00000 73 -10.1219 2.00000 74 -10.1219 2.00000 75 -10.0452 2.00000 76 -10.0452 2.00000 77 -9.8580 2.00000 78 -9.8580 2.00000 79 -9.7519 2.00000 80 -9.7519 2.00000 81 -9.6928 2.00000 82 -9.6928 2.00000 83 -9.5886 2.00000 84 -9.5886 2.00000 85 -9.0099 2.00000 86 -9.0099 2.00000 87 -8.7160 2.00000 88 -8.7160 2.00000 89 -8.5221 2.00000 90 -8.5221 2.00000 91 -8.4666 2.00000 92 -8.4666 2.00000 93 -8.3292 2.00000 94 -8.3292 2.00000 95 -8.1930 2.00000 96 -8.1930 2.00000 97 -8.1382 2.00000 98 -8.1382 2.00000 99 -8.0411 2.00000 100 -8.0411 2.00000 101 -7.9856 2.00000 102 -7.9856 2.00000 103 -7.8726 2.00000 104 -7.8726 2.00000 105 -7.7868 2.00000 106 -7.7868 2.00000 107 -7.7494 2.00000 108 -7.7494 2.00000 109 -7.6073 2.00000 110 -7.6073 2.00000 111 -7.5212 2.00000 112 -7.5212 2.00000 113 -7.4904 2.00000 114 -7.4904 2.00000 115 -7.1275 2.00000 116 -7.1275 2.00000 117 -6.8946 2.00000 118 -6.8946 2.00000 119 -6.7322 2.00000 120 -6.7322 2.00000 121 -6.7155 2.00000 122 -6.7155 2.00000 123 -6.4694 2.00000 124 -6.4694 2.00000 125 -6.3405 2.00000 126 -6.3405 2.00000 127 -6.2410 2.00000 128 -6.2410 2.00000 129 -6.1892 2.00000 130 -6.1892 2.00000 131 -6.0422 2.00000 132 -6.0422 2.00000 133 -5.3730 2.00000 134 -5.3730 2.00000 135 -5.3057 2.00000 136 -5.3057 2.00000 137 -5.0715 2.00000 138 -5.0715 2.00000 139 -4.8344 2.00000 140 -4.8344 2.00000 141 -4.5243 2.00000 142 -4.5243 2.00000 143 -4.3651 2.00000 144 -4.3651 2.00000 145 -4.3005 2.00000 146 -4.3005 2.00000 147 -3.9706 2.00000 148 -3.9706 2.00000 149 -3.8096 2.00000 150 -3.8096 2.00000 151 -3.7600 2.00000 152 -3.7600 2.00000 153 -3.5028 2.00000 154 -3.5028 2.00000 155 -2.4660 2.00000 156 -2.4660 2.00000 157 -2.2402 2.00000 158 -2.2402 2.00000 159 -1.9833 2.00000 160 -1.9833 2.00000 161 -1.0362 0.00000 162 -1.0362 0.00000 163 0.4152 0.00000 164 0.4152 0.00000 165 1.2508 0.00000 166 1.2508 0.00000 167 1.5895 0.00000 168 1.5895 0.00000 169 1.9716 0.00000 170 1.9716 0.00000 171 2.1945 0.00000 172 2.1945 0.00000 173 2.5054 0.00000 174 2.5054 0.00000 175 2.6478 0.00000 176 2.6478 0.00000 177 2.8865 0.00000 178 2.8865 0.00000 179 2.9818 0.00000 180 2.9818 0.00000 181 3.1037 0.00000 182 3.1037 0.00000 183 3.2164 0.00000 184 3.2164 0.00000 185 3.4726 0.00000 186 3.4726 0.00000 187 3.5790 0.00000 188 3.5790 0.00000 189 3.6682 0.00000 190 3.6682 0.00000 191 3.9032 0.00000 192 3.9032 0.00000 193 4.2695 0.00000 194 4.2695 0.00000 195 4.3629 0.00000 196 4.3629 0.00000 197 4.4849 0.00000 198 4.4849 0.00000 199 4.6166 0.00000 200 4.6166 0.00000 201 4.8186 0.00000 202 4.8186 0.00000 203 4.9228 0.00000 204 4.9228 0.00000 205 4.9906 0.00000 206 4.9906 0.00000 207 5.2134 0.00000 208 5.2134 0.00000 209 5.2662 0.00000 210 5.2662 0.00000 211 5.4542 0.00000 212 5.4542 0.00000 213 5.5051 0.00000 214 5.5051 0.00000 215 5.6054 0.00000 216 5.6054 0.00000 217 5.7413 0.00000 218 5.7413 0.00000 219 5.8738 0.00000 220 5.8738 0.00000 221 5.9216 0.00000 222 5.9216 0.00000 223 6.0042 0.00000 224 6.0042 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5480 2.00000 2 -28.5478 2.00000 3 -26.3299 2.00000 4 -26.3275 2.00000 5 -25.6897 2.00000 6 -25.6739 2.00000 7 -25.5964 2.00000 8 -25.5830 2.00000 9 -25.2432 2.00000 10 -25.2304 2.00000 11 -25.1302 2.00000 12 -25.1279 2.00000 13 -24.7031 2.00000 14 -24.6980 2.00000 15 -24.4768 2.00000 16 -24.4752 2.00000 17 -24.4651 2.00000 18 -24.4497 2.00000 19 -24.2281 2.00000 20 -24.2265 2.00000 21 -24.1054 2.00000 22 -24.1048 2.00000 23 -23.3386 2.00000 24 -23.3260 2.00000 25 -23.2288 2.00000 26 -23.2284 2.00000 27 -22.1967 2.00000 28 -22.1941 2.00000 29 -21.8929 2.00000 30 -21.8807 2.00000 31 -21.6155 2.00000 32 -21.5823 2.00000 33 -21.2921 2.00000 34 -21.2391 2.00000 35 -20.4087 2.00000 36 -20.3713 2.00000 37 -20.3341 2.00000 38 -20.3276 2.00000 39 -20.1200 2.00000 40 -20.0746 2.00000 41 -14.7758 2.00000 42 -14.7487 2.00000 43 -14.1749 2.00000 44 -14.1606 2.00000 45 -13.7581 2.00000 46 -13.7569 2.00000 47 -13.4411 2.00000 48 -13.3929 2.00000 49 -13.1163 2.00000 50 -13.0779 2.00000 51 -12.8365 2.00000 52 -12.7918 2.00000 53 -12.5710 2.00000 54 -12.5697 2.00000 55 -11.8778 2.00000 56 -11.7969 2.00000 57 -11.7073 2.00000 58 -11.6838 2.00000 59 -11.4769 2.00000 60 -11.3373 2.00000 61 -11.3285 2.00000 62 -11.1771 2.00000 63 -11.0202 2.00000 64 -10.9517 2.00000 65 -10.8532 2.00000 66 -10.8366 2.00000 67 -10.7921 2.00000 68 -10.6830 2.00000 69 -10.6067 2.00000 70 -10.4314 2.00000 71 -10.2848 2.00000 72 -10.2372 2.00000 73 -10.1158 2.00000 74 -10.1141 2.00000 75 -10.0645 2.00000 76 -10.0130 2.00000 77 -10.0049 2.00000 78 -9.9779 2.00000 79 -9.7207 2.00000 80 -9.7094 2.00000 81 -9.7024 2.00000 82 -9.6812 2.00000 83 -9.5500 2.00000 84 -9.5410 2.00000 85 -9.0932 2.00000 86 -9.0469 2.00000 87 -8.7635 2.00000 88 -8.7607 2.00000 89 -8.6362 2.00000 90 -8.5638 2.00000 91 -8.3897 2.00000 92 -8.3603 2.00000 93 -8.3121 2.00000 94 -8.3050 2.00000 95 -8.2140 2.00000 96 -8.2016 2.00000 97 -8.1364 2.00000 98 -8.1279 2.00000 99 -8.1176 2.00000 100 -8.0785 2.00000 101 -8.0123 2.00000 102 -7.9949 2.00000 103 -7.9016 2.00000 104 -7.8744 2.00000 105 -7.7974 2.00000 106 -7.7848 2.00000 107 -7.6928 2.00000 108 -7.6779 2.00000 109 -7.6340 2.00000 110 -7.5997 2.00000 111 -7.5833 2.00000 112 -7.5106 2.00000 113 -7.4949 2.00000 114 -7.4518 2.00000 115 -7.2113 2.00000 116 -7.0670 2.00000 117 -7.0043 2.00000 118 -6.7873 2.00000 119 -6.7709 2.00000 120 -6.7393 2.00000 121 -6.7219 2.00000 122 -6.6627 2.00000 123 -6.4911 2.00000 124 -6.4084 2.00000 125 -6.3893 2.00000 126 -6.3112 2.00000 127 -6.3055 2.00000 128 -6.2516 2.00000 129 -6.2104 2.00000 130 -6.2039 2.00000 131 -6.1024 2.00000 132 -6.1022 2.00000 133 -5.4760 2.00000 134 -5.3854 2.00000 135 -5.3230 2.00000 136 -5.2418 2.00000 137 -5.0587 2.00000 138 -5.0216 2.00000 139 -4.8844 2.00000 140 -4.8522 2.00000 141 -4.5681 2.00000 142 -4.4706 2.00000 143 -4.4364 2.00000 144 -4.3622 2.00000 145 -4.2891 2.00000 146 -4.2735 2.00000 147 -3.9776 2.00000 148 -3.9704 2.00000 149 -3.8569 2.00000 150 -3.7841 2.00000 151 -3.7555 2.00000 152 -3.7477 2.00000 153 -3.5098 2.00000 154 -3.4717 2.00000 155 -2.4846 2.00000 156 -2.4465 2.00000 157 -2.2748 2.00000 158 -2.1956 2.00000 159 -1.9941 2.00000 160 -1.9724 2.00000 161 -0.8172 0.00000 162 -0.7256 0.00000 163 0.2803 0.00000 164 0.3159 0.00000 165 1.0120 0.00000 166 1.0567 0.00000 167 1.5278 0.00000 168 1.7107 0.00000 169 2.0599 0.00000 170 2.1010 0.00000 171 2.2770 0.00000 172 2.2848 0.00000 173 2.4291 0.00000 174 2.5690 0.00000 175 2.6816 0.00000 176 2.7022 0.00000 177 2.7988 0.00000 178 2.9185 0.00000 179 3.0373 0.00000 180 3.1103 0.00000 181 3.1293 0.00000 182 3.1572 0.00000 183 3.2628 0.00000 184 3.2755 0.00000 185 3.3424 0.00000 186 3.4632 0.00000 187 3.5462 0.00000 188 3.5780 0.00000 189 3.6736 0.00000 190 3.7003 0.00000 191 3.9344 0.00000 192 3.9492 0.00000 193 4.1564 0.00000 194 4.1569 0.00000 195 4.3054 0.00000 196 4.4030 0.00000 197 4.5148 0.00000 198 4.5273 0.00000 199 4.6685 0.00000 200 4.6729 0.00000 201 4.7897 0.00000 202 4.8315 0.00000 203 4.8455 0.00000 204 4.9558 0.00000 205 4.9598 0.00000 206 4.9998 0.00000 207 5.0696 0.00000 208 5.1732 0.00000 209 5.2098 0.00000 210 5.3326 0.00000 211 5.4053 0.00000 212 5.4645 0.00000 213 5.5773 0.00000 214 5.5978 0.00000 215 5.6404 0.00000 216 5.6429 0.00000 217 5.6809 0.00000 218 5.7027 0.00000 219 5.7601 0.00000 220 5.8358 0.00000 221 5.8561 0.00000 222 5.9052 0.00000 223 5.9277 0.00000 224 5.9809 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.016 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.096 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.007 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.007 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.043 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288990 Edisp (eV): -5.34443 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79457.75256 79886.40466-86410.99490 -391.30807 372.90125 330.22157 Hartree 84243.13063 84572.26448-78635.82357 -208.29382 179.76149 193.91229 E(xc) -1470.79293 -1470.10845 -1473.67534 -0.93969 1.01969 0.89809 Local ************************160683.96540 565.85864 -513.74063 -496.98659 n-local -843.18306 -834.96559 -857.23900 -2.48866 0.62850 0.97479 augment 207.66850 208.35651 219.76495 2.16062 -2.52626 -1.64312 Kinetic 6077.29134 6073.22553 6263.92707 35.55682 -37.51015 -27.95260 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78344 -6.62643 -5.92637 0.10717 -0.07558 -0.00785 ------------------------------------------------------------------------------------- Total 3.67742 0.56617 -3.26313 0.65301 0.45831 -0.58344 in kB 3.17436 0.48872 -2.81674 0.56368 0.39561 -0.50362 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.355E+01 0.287E+00 0.147E+03 -.281E+01 0.447E-01 -.148E+03 -.748E+00 -.334E+00 0.141E+01 -.360E-04 0.172E-03 0.913E-03 0.355E+01 0.287E+00 0.147E+03 -.281E+01 0.447E-01 -.148E+03 -.748E+00 -.334E+00 0.141E+01 -.360E-04 0.172E-03 0.913E-03 -.122E+01 0.909E+00 -.282E+03 0.101E+01 -.155E+01 0.281E+03 0.218E+00 0.661E+00 0.111E+01 -.130E-03 0.303E-04 -.759E-03 -.122E+01 0.909E+00 -.282E+03 0.101E+01 -.155E+01 0.281E+03 0.218E+00 0.661E+00 0.111E+01 -.130E-03 0.303E-04 -.759E-03 -.723E+01 -.536E+01 -.293E+03 0.606E+01 0.691E+01 0.287E+03 0.114E+01 -.153E+01 0.587E+01 0.547E-03 -.272E-04 0.195E-02 0.414E+01 0.360E+01 0.995E+03 -.530E+01 -.647E+01 -.100E+04 0.114E+01 0.285E+01 0.594E+01 0.538E-03 0.717E-03 0.409E-03 -.723E+01 -.536E+01 -.293E+03 0.606E+01 0.691E+01 0.287E+03 0.114E+01 -.153E+01 0.587E+01 0.547E-03 -.272E-04 0.195E-02 0.414E+01 0.360E+01 0.995E+03 -.530E+01 -.647E+01 -.100E+04 0.114E+01 0.285E+01 0.594E+01 0.538E-03 0.717E-03 0.409E-03 -.187E+03 0.113E+03 -.188E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.223E+02 0.951E+01 0.108E-02 0.608E-04 0.223E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.254E+02 0.196E+02 0.225E-03 0.679E-03 0.694E-03 -.187E+03 0.113E+03 -.188E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.223E+02 0.951E+01 0.108E-02 0.608E-04 0.223E-02 0.211E+03 -.142E+03 0.114E+04 -.245E+03 0.167E+03 -.116E+04 0.334E+02 -.254E+02 0.196E+02 0.225E-03 0.679E-03 0.694E-03 -.919E+01 -.846E+02 -.871E+03 0.104E+02 0.949E+02 0.902E+03 -.117E+01 -.102E+02 -.306E+02 0.724E-03 -.413E-03 0.967E-04 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.278E+03 -.128E+04 -.376E+01 0.423E+02 0.325E+02 0.124E-02 -.262E-03 0.408E-03 -.919E+01 -.846E+02 -.871E+03 0.104E+02 0.949E+02 0.902E+03 -.117E+01 -.102E+02 -.306E+02 0.724E-03 -.413E-03 0.967E-04 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.278E+03 -.128E+04 -.376E+01 0.423E+02 0.325E+02 0.124E-02 -.262E-03 0.408E-03 -.873E+00 -.207E+03 0.239E+02 0.537E+00 0.249E+03 -.538E+02 0.345E+00 -.415E+02 0.298E+02 0.905E-03 0.145E-02 0.114E-02 0.626E+02 0.998E+02 0.477E+03 -.678E+02 -.113E+03 -.448E+03 0.521E+01 0.133E+02 -.296E+02 0.103E-03 0.651E-03 0.120E-02 -.873E+00 -.207E+03 0.239E+02 0.537E+00 0.249E+03 -.538E+02 0.345E+00 -.415E+02 0.298E+02 0.905E-03 0.145E-02 0.114E-02 0.626E+02 0.998E+02 0.477E+03 -.678E+02 -.113E+03 -.448E+03 0.521E+01 0.133E+02 -.296E+02 0.103E-03 0.651E-03 0.120E-02 0.176E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.929E+01 -.223E-02 -.193E-02 0.924E-03 -.233E+03 -.107E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.724E+01 -.713E-03 -.895E-03 0.546E-03 0.176E+03 0.141E+03 -.222E+03 -.211E+03 -.167E+03 0.213E+03 0.346E+02 0.261E+02 0.929E+01 -.223E-02 -.193E-02 0.924E-03 -.233E+03 -.107E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.724E+01 -.713E-03 -.895E-03 0.546E-03 -.113E+02 -.169E+02 0.201E+03 -.856E+00 0.108E+02 -.237E+03 0.121E+02 0.613E+01 0.362E+02 0.912E-03 -.380E-03 0.241E-02 0.203E+02 0.289E+02 0.603E+03 -.115E+02 -.401E+02 -.576E+03 -.887E+01 0.112E+02 -.270E+02 0.226E-02 -.266E-02 0.256E-03 -.113E+02 -.169E+02 0.201E+03 -.856E+00 0.108E+02 -.237E+03 0.121E+02 0.613E+01 0.362E+02 0.912E-03 -.380E-03 0.241E-02 0.203E+02 0.289E+02 0.603E+03 -.115E+02 -.401E+02 -.576E+03 -.887E+01 0.112E+02 -.270E+02 0.226E-02 -.266E-02 0.256E-03 -.330E+02 0.405E+02 0.938E+02 0.681E+02 -.526E+02 -.733E+02 -.351E+02 0.121E+02 -.206E+02 0.121E-02 -.180E-02 0.356E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.741E+03 0.241E+02 -.859E+01 -.978E+01 -.484E-05 0.150E-02 0.186E-02 -.330E+02 0.405E+02 0.938E+02 0.681E+02 -.526E+02 -.733E+02 -.351E+02 0.121E+02 -.206E+02 0.121E-02 -.180E-02 0.356E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.741E+03 0.241E+02 -.859E+01 -.978E+01 -.484E-05 0.150E-02 0.186E-02 0.531E+02 -.288E+02 0.178E+03 -.745E+02 0.393E+02 -.148E+03 0.214E+02 -.106E+02 -.297E+02 0.256E-02 0.106E-02 0.298E-02 -.565E+02 -.115E+02 0.511E+03 0.422E+02 -.172E+01 -.485E+03 0.144E+02 0.133E+02 -.262E+02 0.171E-02 -.265E-04 0.375E-02 0.531E+02 -.288E+02 0.178E+03 -.745E+02 0.393E+02 -.148E+03 0.214E+02 -.106E+02 -.297E+02 0.256E-02 0.106E-02 0.298E-02 -.565E+02 -.115E+02 0.511E+03 0.422E+02 -.172E+01 -.485E+03 0.144E+02 0.133E+02 -.262E+02 0.171E-02 -.265E-04 0.375E-02 0.204E+01 -.639E+01 -.767E+03 -.198E+02 0.809E+01 0.794E+03 0.178E+02 -.166E+01 -.279E+02 -.233E-02 0.165E-02 0.107E-03 0.365E+02 0.433E+01 -.109E+04 -.575E+02 0.113E+02 0.112E+04 0.210E+02 -.157E+02 -.288E+02 -.107E-02 -.293E-02 -.436E-02 0.204E+01 -.639E+01 -.767E+03 -.198E+02 0.809E+01 0.794E+03 0.178E+02 -.166E+01 -.279E+02 -.233E-02 0.165E-02 0.107E-03 0.365E+02 0.433E+01 -.109E+04 -.575E+02 0.113E+02 0.112E+04 0.210E+02 -.157E+02 -.288E+02 -.107E-02 -.293E-02 -.436E-02 0.120E+01 -.189E+00 -.776E+03 0.160E+02 0.287E+01 0.803E+03 -.172E+02 -.264E+01 -.265E+02 -.104E-02 0.259E-03 -.983E-03 -.344E+02 0.953E+01 -.108E+04 0.559E+02 0.831E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.315E-02 0.648E-03 -.309E-02 0.120E+01 -.189E+00 -.776E+03 0.160E+02 0.287E+01 0.803E+03 -.172E+02 -.264E+01 -.265E+02 -.104E-02 0.259E-03 -.983E-03 -.344E+02 0.953E+01 -.108E+04 0.559E+02 0.831E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.315E-02 0.648E-03 -.309E-02 -.382E+02 -.201E+02 -.111E+04 0.686E+02 0.170E+02 0.108E+04 -.304E+02 0.306E+01 0.289E+02 -.507E-02 0.366E-02 -.594E-02 0.418E+01 -.704E+01 -.397E+03 -.283E+01 0.219E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.956E-03 -.295E-03 0.111E-02 -.382E+02 -.201E+02 -.111E+04 0.686E+02 0.170E+02 0.108E+04 -.304E+02 0.306E+01 0.289E+02 -.507E-02 0.366E-02 -.594E-02 0.418E+01 -.704E+01 -.397E+03 -.283E+01 0.219E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.956E-03 -.295E-03 0.111E-02 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.497E+01 -.297E-04 0.650E-04 0.492E-03 0.218E+01 0.127E+02 0.173E+03 -.417E+00 -.156E+02 -.178E+03 -.175E+01 0.289E+01 0.441E+01 -.447E-04 -.576E-04 0.198E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.497E+01 -.297E-04 0.650E-04 0.492E-03 0.218E+01 0.127E+02 0.173E+03 -.417E+00 -.156E+02 -.178E+03 -.175E+01 0.289E+01 0.441E+01 -.447E-04 -.576E-04 0.198E-03 -.476E+02 0.291E+02 -.791E+01 0.536E+02 -.334E+02 0.116E+02 -.598E+01 0.432E+01 -.363E+01 -.282E-04 0.288E-04 0.450E-03 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.291E+02 -.143E+03 0.538E+01 -.508E+01 0.250E+01 0.343E-04 -.119E-03 0.274E-03 -.476E+02 0.291E+02 -.791E+01 0.536E+02 -.334E+02 0.116E+02 -.598E+01 0.432E+01 -.363E+01 -.282E-04 0.288E-04 0.450E-03 0.415E+02 -.240E+02 0.140E+03 -.469E+02 0.291E+02 -.143E+03 0.538E+01 -.508E+01 0.250E+01 0.343E-04 -.119E-03 0.274E-03 0.568E+02 0.484E+02 0.629E+02 -.627E+02 -.531E+02 -.663E+02 0.595E+01 0.475E+01 0.342E+01 0.190E-03 -.493E-04 0.707E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.616E+01 -.378E+01 -.525E+00 -.156E-03 0.852E-04 0.372E-03 0.568E+02 0.484E+02 0.629E+02 -.627E+02 -.531E+02 -.663E+02 0.595E+01 0.475E+01 0.342E+01 0.190E-03 -.493E-04 0.707E-03 -.354E+02 -.233E+02 0.113E+03 0.416E+02 0.270E+02 -.112E+03 -.616E+01 -.378E+01 -.525E+00 -.156E-03 0.852E-04 0.372E-03 0.257E+02 -.607E+02 0.205E+02 -.286E+02 0.683E+02 -.209E+02 0.281E+01 -.755E+01 0.375E+00 0.146E-03 -.132E-03 0.648E-03 -.103E+02 0.244E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.755E+00 0.566E+01 0.464E+01 -.142E-03 -.669E-04 0.933E-04 0.257E+02 -.607E+02 0.205E+02 -.286E+02 0.683E+02 -.209E+02 0.281E+01 -.755E+01 0.375E+00 0.146E-03 -.132E-03 0.648E-03 -.103E+02 0.244E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.755E+00 0.566E+01 0.464E+01 -.142E-03 -.669E-04 0.933E-04 -.694E+02 -.162E+02 0.706E+02 0.769E+02 0.171E+02 -.733E+02 -.744E+01 -.933E+00 0.273E+01 0.876E-04 0.634E-04 0.441E-03 -.536E+00 -.298E+01 0.159E+03 -.262E+01 0.353E+01 -.164E+03 0.318E+01 -.533E+00 0.456E+01 0.248E-03 -.574E-04 0.540E-03 -.694E+02 -.162E+02 0.706E+02 0.769E+02 0.171E+02 -.733E+02 -.744E+01 -.933E+00 0.273E+01 0.876E-04 0.634E-04 0.441E-03 -.536E+00 -.298E+01 0.159E+03 -.262E+01 0.353E+01 -.164E+03 0.318E+01 -.533E+00 0.456E+01 0.248E-03 -.574E-04 0.540E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.912E-04 0.107E-03 0.376E-03 -.607E+02 -.342E+02 0.113E+03 0.676E+02 0.381E+02 -.115E+03 -.687E+01 -.389E+01 0.162E+01 -.227E-03 -.166E-03 0.476E-03 0.290E+02 0.272E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.912E-04 0.107E-03 0.376E-03 -.607E+02 -.342E+02 0.113E+03 0.676E+02 0.381E+02 -.115E+03 -.687E+01 -.389E+01 0.162E+01 -.227E-03 -.166E-03 0.476E-03 0.237E+01 -.210E+02 -.420E+02 -.349E+01 0.253E+02 0.363E+02 0.113E+01 -.427E+01 0.565E+01 -.442E-04 -.177E-04 0.305E-03 0.170E+02 0.613E+02 -.145E+03 -.173E+02 -.684E+02 0.142E+03 0.351E+00 0.708E+01 0.274E+01 0.894E-04 -.740E-04 -.364E-03 0.237E+01 -.210E+02 -.420E+02 -.349E+01 0.253E+02 0.363E+02 0.113E+01 -.427E+01 0.565E+01 -.442E-04 -.177E-04 0.305E-03 0.170E+02 0.613E+02 -.145E+03 -.173E+02 -.684E+02 0.142E+03 0.351E+00 0.708E+01 0.274E+01 0.894E-04 -.740E-04 -.364E-03 -.489E+02 0.140E+02 -.106E+03 0.551E+02 -.180E+02 0.105E+03 -.620E+01 0.401E+01 0.136E+01 -.273E-04 0.133E-03 -.575E-04 -.508E+02 -.209E+02 -.151E+03 0.572E+02 0.234E+02 0.148E+03 -.635E+01 -.253E+01 0.305E+01 0.248E-03 -.142E-03 -.442E-03 -.489E+02 0.140E+02 -.106E+03 0.551E+02 -.180E+02 0.105E+03 -.620E+01 0.401E+01 0.136E+01 -.273E-04 0.133E-03 -.575E-04 -.508E+02 -.209E+02 -.151E+03 0.572E+02 0.234E+02 0.148E+03 -.635E+01 -.253E+01 0.305E+01 0.248E-03 -.142E-03 -.442E-03 0.480E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.403E+01 0.143E+01 -.658E-04 -.110E-03 -.304E-04 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.196E+02 0.143E+03 0.645E+01 -.230E+01 0.322E+01 -.417E-04 -.123E-04 -.376E-03 0.480E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.403E+01 0.143E+01 -.658E-04 -.110E-03 -.304E-04 0.510E+02 -.172E+02 -.147E+03 -.575E+02 0.196E+02 0.143E+03 0.645E+01 -.230E+01 0.322E+01 -.417E-04 -.123E-04 -.376E-03 -.272E+01 -.143E+02 -.454E+02 0.381E+01 0.181E+02 0.401E+02 -.110E+01 -.380E+01 0.530E+01 0.412E-04 0.718E-04 0.100E-04 -.139E+02 0.663E+02 -.154E+03 0.140E+02 -.738E+02 0.152E+03 -.156E+00 0.751E+01 0.203E+01 -.143E-03 -.436E-04 -.522E-03 -.272E+01 -.143E+02 -.454E+02 0.381E+01 0.181E+02 0.401E+02 -.110E+01 -.380E+01 0.530E+01 0.412E-04 0.718E-04 0.100E-04 -.139E+02 0.663E+02 -.154E+03 0.140E+02 -.738E+02 0.152E+03 -.156E+00 0.751E+01 0.203E+01 -.143E-03 -.436E-04 -.522E-03 0.486E+02 -.656E+02 -.200E+03 -.537E+02 0.722E+02 0.201E+03 0.504E+01 -.666E+01 -.916E+00 -.147E-03 -.306E-04 -.719E-03 0.389E+02 0.110E+02 -.338E+01 -.456E+02 -.126E+02 -.722E+00 0.666E+01 0.156E+01 0.407E+01 0.160E-05 0.628E-05 0.326E-03 0.486E+02 -.656E+02 -.200E+03 -.537E+02 0.722E+02 0.201E+03 0.504E+01 -.666E+01 -.916E+00 -.147E-03 -.306E-04 -.719E-03 0.389E+02 0.110E+02 -.338E+01 -.456E+02 -.126E+02 -.722E+00 0.666E+01 0.156E+01 0.407E+01 0.160E-05 0.628E-05 0.326E-03 0.100E+02 0.493E+02 -.249E+03 -.111E+02 -.546E+02 0.256E+03 0.102E+01 0.531E+01 -.650E+01 0.147E-04 -.241E-03 -.553E-03 -.334E+02 0.211E+02 -.544E+01 0.397E+02 -.237E+02 0.149E+01 -.632E+01 0.260E+01 0.393E+01 -.451E-04 -.334E-04 0.344E-03 0.100E+02 0.493E+02 -.249E+03 -.111E+02 -.546E+02 0.256E+03 0.102E+01 0.531E+01 -.650E+01 0.147E-04 -.241E-03 -.553E-03 -.334E+02 0.211E+02 -.544E+01 0.397E+02 -.237E+02 0.149E+01 -.632E+01 0.260E+01 0.393E+01 -.451E-04 -.334E-04 0.344E-03 ----------------------------------------------------------------------------------------------- 0.730E+01 0.237E+02 0.154E+03 -.213E-13 -.142E-13 -.280E-11 -.729E+01 -.237E+02 -.154E+03 -.571E-02 0.243E-03 0.288E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14238 -0.16267 15.14708 0.003178 0.009378 0.004778 3.46286 4.78763 15.14708 0.003178 0.009378 0.004778 6.88678 9.13842 21.21711 -0.000885 0.019473 0.009924 3.28155 4.18813 21.21711 -0.000885 0.019473 0.009924 3.21165 8.19875 19.00796 -0.017099 0.018408 -0.004324 3.91812 1.49497 12.66019 -0.009922 -0.015231 0.023981 6.81689 3.24846 19.00796 -0.017099 0.018408 -0.004324 0.31288 6.44526 12.66019 -0.009922 -0.015231 0.023981 0.84373 2.44598 18.80048 -0.003924 0.010782 0.009102 6.42384 7.37037 12.31361 0.004950 -0.015395 -0.012597 4.44897 7.39627 18.80048 -0.003924 0.010782 0.009102 2.81860 2.42008 12.31361 0.004950 -0.015395 -0.012597 3.26885 8.72098 20.49099 0.019163 0.003739 -0.021487 4.02457 0.32579 11.82119 -0.011196 0.010869 0.016143 6.87409 3.77068 20.49099 0.019163 0.003739 -0.021487 0.41934 5.27608 11.82119 -0.011196 0.010869 0.016143 3.12394 9.36744 18.16047 0.016343 -0.019846 0.021450 3.65641 0.99388 14.13307 -0.001664 0.002567 -0.027255 6.72917 4.41715 18.16047 0.016343 -0.019846 0.021450 0.05117 5.94417 14.13307 -0.001664 0.002567 -0.027255 2.03592 7.30376 18.90630 -0.012118 -0.029865 -0.000133 5.21324 2.27270 12.74053 0.016887 0.012198 0.006768 5.64115 2.35347 18.90630 -0.012118 -0.029865 -0.000133 1.60801 7.22300 12.74053 0.016887 0.012198 0.006768 1.18181 0.62919 16.57560 -0.000899 -0.005971 -0.002469 5.50365 8.75154 14.21270 -0.021509 0.008080 -0.007555 4.78704 5.57948 16.57560 -0.000899 -0.005971 -0.002469 1.89842 3.80124 14.21270 -0.021509 0.008080 -0.007555 1.91026 5.07676 16.65582 0.026199 -0.005492 0.010075 4.95067 4.63555 13.85613 -0.007457 0.005974 0.013948 5.51550 0.12647 16.65582 0.026199 -0.005492 0.010075 1.34543 9.58585 13.85613 -0.007457 0.005974 0.013948 0.59023 7.73758 15.88896 0.009149 0.011437 0.000007 6.75013 1.87280 14.70256 0.010242 -0.000483 0.008203 4.19547 2.78728 15.88896 0.009149 0.011437 0.000007 3.14489 6.82310 14.70256 0.010242 -0.000483 0.008203 1.22085 0.57878 20.66466 -0.012404 0.022142 0.013979 1.18110 7.86026 21.98495 -0.013365 0.004435 0.004163 4.82609 5.52907 20.66466 -0.012404 0.022142 0.013979 4.78633 2.90996 21.98495 -0.013365 0.004435 0.004163 1.70799 5.50763 20.71566 0.001526 0.032325 -0.029373 1.78288 2.92219 21.97153 0.020470 0.012923 0.014386 5.31323 0.55734 20.71566 0.001526 0.032325 -0.029373 5.38812 7.87248 21.97153 0.020470 0.012923 0.014386 3.30710 5.16396 23.12925 -0.002812 0.001646 -0.001518 3.26307 3.39796 19.37997 0.008508 -0.011237 -0.002491 6.91234 0.21366 23.12925 -0.002812 0.001646 -0.001518 6.86830 8.34826 19.37997 0.008508 -0.011237 -0.002491 0.93905 1.35935 17.17158 0.005629 0.005953 0.003194 5.84209 8.20917 13.38400 0.013968 -0.002957 -0.003608 4.54429 6.30965 17.17158 0.005629 0.005953 0.003194 2.23685 3.25887 13.38400 0.013968 -0.002957 -0.003608 1.88778 0.12757 17.02914 0.006562 -0.001008 -0.012586 4.82722 9.39807 13.88755 0.014801 -0.009893 0.003837 5.49302 5.07786 17.02914 0.006562 -0.001008 -0.012586 1.22199 4.44777 13.88755 0.014801 -0.009893 0.003837 1.20244 4.53772 16.25426 -0.026683 -0.013055 -0.021372 5.80915 5.14588 13.92187 -0.004984 -0.014330 -0.002653 4.80768 9.48801 16.25426 -0.026683 -0.013055 -0.021372 2.20391 0.19559 13.92187 -0.004984 -0.014330 -0.002653 1.55222 5.99209 16.59920 -0.011262 0.025249 -0.001546 5.06837 3.85980 13.23546 0.008465 -0.000566 0.001505 5.15746 1.04180 16.59920 -0.011262 0.025249 -0.001546 1.46313 8.81010 13.23546 0.008465 -0.000566 0.001505 1.50918 7.84875 15.54831 0.001586 -0.006177 0.009998 6.15525 1.98521 13.84960 0.006967 0.003644 -0.002893 5.11442 2.89845 15.54831 0.001586 -0.006177 0.009998 2.55002 6.93551 13.84960 0.006967 0.003644 -0.002893 0.24140 7.03875 15.19636 0.003651 -0.009401 0.000889 0.37564 2.34739 14.49499 0.003428 -0.003808 -0.004086 3.84663 2.08846 15.19636 0.003651 -0.009401 0.000889 3.98088 7.29769 14.49499 0.003428 -0.003808 -0.004086 1.07011 1.17484 19.86703 -0.004141 -0.007656 -0.000519 1.14401 6.93782 21.61370 -0.000129 -0.010583 -0.001023 4.67534 6.12513 19.86703 -0.004141 -0.007656 -0.000519 4.74924 1.98753 21.61370 -0.000129 -0.010583 -0.001023 2.04038 0.04642 20.47131 0.004807 -0.003145 -0.005052 2.02549 8.18746 21.56533 0.006960 -0.004573 -0.020294 5.64561 4.99672 20.47131 0.004807 -0.003145 -0.005052 5.63073 3.23717 21.56533 0.006960 -0.004573 -0.020294 0.89562 4.96403 20.51245 -0.000565 -0.008059 0.000994 0.93755 3.21613 21.53647 -0.023292 0.006986 -0.002511 4.50086 0.01373 20.51245 -0.000565 -0.008059 0.000994 4.54278 8.16642 21.53647 -0.023292 0.006986 -0.002511 1.86979 6.09803 19.89912 0.000463 -0.026453 0.029116 1.79854 1.97001 21.69872 -0.006194 -0.013129 0.000993 5.47503 1.14774 19.89912 0.000463 -0.026453 0.029116 5.40377 6.92031 21.69872 -0.006194 -0.013129 0.000993 2.70925 5.92231 23.25550 -0.008451 0.007461 -0.006721 2.44277 3.19586 18.87224 0.010052 -0.000802 -0.001516 6.31449 0.97202 23.25550 -0.008451 0.007461 -0.006721 6.04801 8.14616 18.87224 0.010052 -0.000802 -0.001516 -0.43769 -0.38182 23.88562 -0.012183 0.001887 -0.014563 0.44551 8.01759 18.88394 -0.010820 0.001561 0.002711 3.16755 4.56847 23.88562 -0.012183 0.001887 -0.014563 4.05074 3.06730 18.88394 -0.010820 0.001561 0.002711 ----------------------------------------------------------------------------------- total drift: 0.004005 -0.003958 0.003526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8170678525 eV energy without entropy= -504.8170678525 energy(sigma->0) = -504.81706785 d Force = 0.8211295E-03[ 0.594E-03, 0.105E-02] d Energy = 0.8198236E-03 0.131E-05 d Force =-0.1069442E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1069442E+02-0.291E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000820 1 .order -0.000821 -0.001048 -0.000594 (g-gl).g = 0.381E-02 g.g = 0.350E-02 gl.gl = 0.468E-02 g(Force) = 0.350E-02 g(Stress)= 0.000E+00 ortho =-0.275E-04 gamma = 0.81539 trial = 0.30163 opt step = 0.69625 (harmonic = 0.69625) maximal distance =0.00529939 next E = -504.817458 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1971999E-02 (-0.6842247E-01) number of electron 320.0000000 magnetization augmentation part 24.2869752 magnetization free energy = -0.499470663705E+03 energy without entropy= -0.499470663705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1376271E-02 (-0.1540575E-02) number of electron 320.0000000 magnetization augmentation part 24.2869079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 0.9545 free energy = -0.499472039976E+03 energy without entropy= -0.499472039976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6523632E-04 (-0.3758842E-04) number of electron 320.0000000 magnetization augmentation part 24.2871529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 1.0069 1.7680 free energy = -0.499471974739E+03 energy without entropy= -0.499471974739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1647073E-05 (-0.2645958E-04) number of electron 320.0000000 magnetization augmentation part 24.2870577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.0997 0.9667 0.9667 free energy = -0.499471973092E+03 energy without entropy= -0.499471973092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 411( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7634444E-06 (-0.5868596E-05) number of electron 320.0000000 magnetization augmentation part 24.2870577 magnetization free energy = -0.499471972329E+03 energy without entropy= -0.499471972329E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6480 2 -41.6480 3 -44.6535 4 -44.6535 5-100.1143 6 -96.0705 7-100.1143 8 -96.0705 9 -79.8786 10 -75.7297 11 -79.8786 12 -75.7297 13 -80.2192 14 -75.3442 15 -80.2192 16 -75.3442 17 -79.4466 18 -76.1877 19 -79.4466 20 -76.1877 21 -79.7952 22 -75.9926 23 -79.7952 24 -75.9926 25 -78.5538 26 -77.1415 27 -78.5538 28 -77.1415 29 -78.5276 30 -76.6547 31 -78.5276 32 -76.6547 33 -77.5632 34 -77.3293 35 -77.5632 36 -77.3293 37 -80.7892 38 -80.7558 39 -80.7892 40 -80.7558 41 -80.7425 42 -80.6052 43 -80.7425 44 -80.6052 45 -81.6374 46 -79.9151 47 -81.6374 48 -79.9151 49 -42.5099 50 -39.4162 51 -42.5099 52 -39.4162 53 -42.3084 54 -40.6098 55 -42.3084 56 -40.6098 57 -42.3482 58 -39.8753 59 -42.3482 60 -39.8753 61 -42.0805 62 -39.8002 63 -42.0805 64 -39.8002 65 -41.3991 66 -39.6885 67 -41.3991 68 -39.6885 69 -40.0254 70 -41.0700 71 -40.0254 72 -41.0700 73 -43.7745 74 -44.2013 75 -43.7745 76 -44.2013 77 -44.1532 78 -44.1640 79 -44.1532 80 -44.1640 81 -44.0950 82 -44.0991 83 -44.0950 84 -44.0991 85 -43.4939 86 -44.1003 87 -43.4939 88 -44.1003 89 -45.4567 90 -43.3116 91 -45.4567 92 -43.3116 93 -45.4694 94 -43.2529 95 -45.4694 96 -43.2529 E-fermi : -1.7228 XC(G=0): -4.2350 alpha+bet : -3.1374 Fermi energy: -1.7227832894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5588 2.00000 2 -28.5406 2.00000 3 -26.3384 2.00000 4 -26.3277 2.00000 5 -25.7514 2.00000 6 -25.6545 2.00000 7 -25.5553 2.00000 8 -25.4753 2.00000 9 -25.4537 2.00000 10 -25.2167 2.00000 11 -25.1021 2.00000 12 -25.0537 2.00000 13 -24.6449 2.00000 14 -24.6358 2.00000 15 -24.4861 2.00000 16 -24.4641 2.00000 17 -24.4202 2.00000 18 -24.3986 2.00000 19 -24.3551 2.00000 20 -24.3417 2.00000 21 -24.1768 2.00000 22 -24.0775 2.00000 23 -23.3457 2.00000 24 -23.3185 2.00000 25 -23.2340 2.00000 26 -23.2292 2.00000 27 -22.2016 2.00000 28 -22.2008 2.00000 29 -21.8553 2.00000 30 -21.8503 2.00000 31 -21.6850 2.00000 32 -21.6057 2.00000 33 -21.3232 2.00000 34 -21.2127 2.00000 35 -20.4171 2.00000 36 -20.3519 2.00000 37 -20.3422 2.00000 38 -20.3076 2.00000 39 -20.1298 2.00000 40 -20.0632 2.00000 41 -14.8624 2.00000 42 -14.4813 2.00000 43 -14.1836 2.00000 44 -14.1590 2.00000 45 -13.8810 2.00000 46 -13.7637 2.00000 47 -13.5029 2.00000 48 -13.1829 2.00000 49 -12.9874 2.00000 50 -12.8599 2.00000 51 -12.8565 2.00000 52 -12.8526 2.00000 53 -12.6399 2.00000 54 -12.6098 2.00000 55 -12.0643 2.00000 56 -11.8731 2.00000 57 -11.8250 2.00000 58 -11.6758 2.00000 59 -11.6299 2.00000 60 -11.3380 2.00000 61 -11.3139 2.00000 62 -11.2463 2.00000 63 -11.0894 2.00000 64 -10.9568 2.00000 65 -10.8415 2.00000 66 -10.7480 2.00000 67 -10.7336 2.00000 68 -10.7090 2.00000 69 -10.6010 2.00000 70 -10.5175 2.00000 71 -10.4086 2.00000 72 -10.2908 2.00000 73 -10.2156 2.00000 74 -10.0798 2.00000 75 -10.0547 2.00000 76 -10.0464 2.00000 77 -10.0098 2.00000 78 -9.7819 2.00000 79 -9.7652 2.00000 80 -9.7538 2.00000 81 -9.7451 2.00000 82 -9.6502 2.00000 83 -9.6198 2.00000 84 -9.4999 2.00000 85 -9.1874 2.00000 86 -8.8973 2.00000 87 -8.7672 2.00000 88 -8.6912 2.00000 89 -8.5485 2.00000 90 -8.4956 2.00000 91 -8.4831 2.00000 92 -8.3802 2.00000 93 -8.3772 2.00000 94 -8.3233 2.00000 95 -8.2425 2.00000 96 -8.2205 2.00000 97 -8.1225 2.00000 98 -8.1123 2.00000 99 -8.0097 2.00000 100 -7.9916 2.00000 101 -7.9369 2.00000 102 -7.9359 2.00000 103 -7.9230 2.00000 104 -7.8757 2.00000 105 -7.8587 2.00000 106 -7.8429 2.00000 107 -7.7798 2.00000 108 -7.7686 2.00000 109 -7.7474 2.00000 110 -7.5603 2.00000 111 -7.5585 2.00000 112 -7.5192 2.00000 113 -7.5004 2.00000 114 -7.3379 2.00000 115 -7.1836 2.00000 116 -6.9780 2.00000 117 -6.8255 2.00000 118 -6.8099 2.00000 119 -6.8058 2.00000 120 -6.7634 2.00000 121 -6.7240 2.00000 122 -6.6909 2.00000 123 -6.5293 2.00000 124 -6.5261 2.00000 125 -6.3665 2.00000 126 -6.3500 2.00000 127 -6.2706 2.00000 128 -6.2657 2.00000 129 -6.2138 2.00000 130 -6.0885 2.00000 131 -6.0679 2.00000 132 -6.0111 2.00000 133 -5.4152 2.00000 134 -5.3771 2.00000 135 -5.3672 2.00000 136 -5.2567 2.00000 137 -5.0964 2.00000 138 -5.0313 2.00000 139 -4.9025 2.00000 140 -4.7852 2.00000 141 -4.5511 2.00000 142 -4.5251 2.00000 143 -4.4704 2.00000 144 -4.3107 2.00000 145 -4.2969 2.00000 146 -4.2031 2.00000 147 -3.9660 2.00000 148 -3.9447 2.00000 149 -3.8403 2.00000 150 -3.8342 2.00000 151 -3.7372 2.00000 152 -3.7143 2.00000 153 -3.5656 2.00000 154 -3.4499 2.00000 155 -2.4990 2.00000 156 -2.4442 2.00000 157 -2.2844 2.00000 158 -2.1807 2.00000 159 -1.9848 2.00000 160 -1.9618 2.00000 161 -1.4714 0.00000 162 -0.2326 0.00000 163 0.0151 0.00000 164 0.4191 0.00000 165 1.0153 0.00000 166 1.2535 0.00000 167 1.6028 0.00000 168 1.8352 0.00000 169 1.9502 0.00000 170 1.9841 0.00000 171 2.0206 0.00000 172 2.3077 0.00000 173 2.4562 0.00000 174 2.4620 0.00000 175 2.6598 0.00000 176 2.7444 0.00000 177 2.8788 0.00000 178 2.9115 0.00000 179 2.9461 0.00000 180 2.9950 0.00000 181 3.0211 0.00000 182 3.1688 0.00000 183 3.2446 0.00000 184 3.3034 0.00000 185 3.4381 0.00000 186 3.4756 0.00000 187 3.4946 0.00000 188 3.7046 0.00000 189 3.7370 0.00000 190 3.7788 0.00000 191 3.8330 0.00000 192 3.9368 0.00000 193 4.1007 0.00000 194 4.1171 0.00000 195 4.1478 0.00000 196 4.2068 0.00000 197 4.2400 0.00000 198 4.4455 0.00000 199 4.4744 0.00000 200 4.5442 0.00000 201 4.7332 0.00000 202 5.0233 0.00000 203 5.0363 0.00000 204 5.0565 0.00000 205 5.1427 0.00000 206 5.2074 0.00000 207 5.2126 0.00000 208 5.3023 0.00000 209 5.3188 0.00000 210 5.3660 0.00000 211 5.4391 0.00000 212 5.4985 0.00000 213 5.5105 0.00000 214 5.5585 0.00000 215 5.6262 0.00000 216 5.6591 0.00000 217 5.7332 0.00000 218 5.7859 0.00000 219 5.7940 0.00000 220 5.8303 0.00000 221 5.8531 0.00000 222 5.9391 0.00000 223 5.9707 0.00000 224 6.0478 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5521 2.00000 2 -28.5430 2.00000 3 -26.3352 2.00000 4 -26.3298 2.00000 5 -25.7328 2.00000 6 -25.6866 2.00000 7 -25.5322 2.00000 8 -25.4939 2.00000 9 -25.4050 2.00000 10 -25.2877 2.00000 11 -25.0945 2.00000 12 -25.0714 2.00000 13 -24.6989 2.00000 14 -24.6861 2.00000 15 -24.4798 2.00000 16 -24.4688 2.00000 17 -24.4651 2.00000 18 -24.4502 2.00000 19 -24.2436 2.00000 20 -24.2122 2.00000 21 -24.1558 2.00000 22 -24.0801 2.00000 23 -23.3416 2.00000 24 -23.3281 2.00000 25 -23.2311 2.00000 26 -23.2290 2.00000 27 -22.1981 2.00000 28 -22.1974 2.00000 29 -21.8905 2.00000 30 -21.8892 2.00000 31 -21.6354 2.00000 32 -21.5965 2.00000 33 -21.2870 2.00000 34 -21.2344 2.00000 35 -20.3999 2.00000 36 -20.3613 2.00000 37 -20.3423 2.00000 38 -20.3310 2.00000 39 -20.1090 2.00000 40 -20.0756 2.00000 41 -14.8361 2.00000 42 -14.6649 2.00000 43 -14.1777 2.00000 44 -14.1648 2.00000 45 -13.8887 2.00000 46 -13.8151 2.00000 47 -13.3642 2.00000 48 -13.2907 2.00000 49 -13.1163 2.00000 50 -13.0729 2.00000 51 -12.8193 2.00000 52 -12.7938 2.00000 53 -12.6014 2.00000 54 -12.5411 2.00000 55 -11.9891 2.00000 56 -11.9527 2.00000 57 -11.6262 2.00000 58 -11.5470 2.00000 59 -11.5335 2.00000 60 -11.3018 2.00000 61 -11.2760 2.00000 62 -11.2748 2.00000 63 -11.0306 2.00000 64 -10.9516 2.00000 65 -10.8471 2.00000 66 -10.8076 2.00000 67 -10.7793 2.00000 68 -10.6638 2.00000 69 -10.5678 2.00000 70 -10.5016 2.00000 71 -10.3163 2.00000 72 -10.2569 2.00000 73 -10.1384 2.00000 74 -10.1133 2.00000 75 -10.0763 2.00000 76 -10.0282 2.00000 77 -10.0009 2.00000 78 -9.9968 2.00000 79 -9.7560 2.00000 80 -9.7559 2.00000 81 -9.7179 2.00000 82 -9.6138 2.00000 83 -9.5647 2.00000 84 -9.4669 2.00000 85 -9.1481 2.00000 86 -8.9136 2.00000 87 -8.8353 2.00000 88 -8.7245 2.00000 89 -8.5992 2.00000 90 -8.5605 2.00000 91 -8.3917 2.00000 92 -8.3693 2.00000 93 -8.3366 2.00000 94 -8.3108 2.00000 95 -8.2412 2.00000 96 -8.1811 2.00000 97 -8.1377 2.00000 98 -8.1258 2.00000 99 -8.0835 2.00000 100 -8.0546 2.00000 101 -8.0385 2.00000 102 -7.9966 2.00000 103 -7.9680 2.00000 104 -7.8610 2.00000 105 -7.8440 2.00000 106 -7.7878 2.00000 107 -7.7841 2.00000 108 -7.7258 2.00000 109 -7.6785 2.00000 110 -7.5721 2.00000 111 -7.5411 2.00000 112 -7.5402 2.00000 113 -7.4957 2.00000 114 -7.4953 2.00000 115 -7.1141 2.00000 116 -7.0614 2.00000 117 -6.8440 2.00000 118 -6.8433 2.00000 119 -6.7693 2.00000 120 -6.7370 2.00000 121 -6.7286 2.00000 122 -6.6914 2.00000 123 -6.4521 2.00000 124 -6.4409 2.00000 125 -6.3773 2.00000 126 -6.3616 2.00000 127 -6.3112 2.00000 128 -6.2394 2.00000 129 -6.2132 2.00000 130 -6.1863 2.00000 131 -6.1203 2.00000 132 -6.0977 2.00000 133 -5.4483 2.00000 134 -5.4214 2.00000 135 -5.3394 2.00000 136 -5.2649 2.00000 137 -5.0645 2.00000 138 -5.0281 2.00000 139 -4.8754 2.00000 140 -4.8274 2.00000 141 -4.5456 2.00000 142 -4.5391 2.00000 143 -4.4058 2.00000 144 -4.3400 2.00000 145 -4.3063 2.00000 146 -4.2749 2.00000 147 -3.9807 2.00000 148 -3.9746 2.00000 149 -3.8214 2.00000 150 -3.8029 2.00000 151 -3.7395 2.00000 152 -3.7366 2.00000 153 -3.5262 2.00000 154 -3.4682 2.00000 155 -2.4724 2.00000 156 -2.4465 2.00000 157 -2.2555 2.00000 158 -2.2042 2.00000 159 -1.9857 2.00000 160 -1.9747 2.00000 161 -1.1176 0.00000 162 -0.4017 0.00000 163 0.3553 0.00000 164 0.5506 0.00000 165 0.7242 0.00000 166 1.2421 0.00000 167 1.4546 0.00000 168 1.6887 0.00000 169 1.8555 0.00000 170 1.8831 0.00000 171 2.1740 0.00000 172 2.3455 0.00000 173 2.4638 0.00000 174 2.4859 0.00000 175 2.5745 0.00000 176 2.7023 0.00000 177 2.8371 0.00000 178 2.8779 0.00000 179 3.0472 0.00000 180 3.0760 0.00000 181 3.1016 0.00000 182 3.1588 0.00000 183 3.3019 0.00000 184 3.3702 0.00000 185 3.3974 0.00000 186 3.4626 0.00000 187 3.5228 0.00000 188 3.5812 0.00000 189 3.7803 0.00000 190 3.8425 0.00000 191 3.9359 0.00000 192 3.9971 0.00000 193 4.2137 0.00000 194 4.2619 0.00000 195 4.3268 0.00000 196 4.3604 0.00000 197 4.3757 0.00000 198 4.5097 0.00000 199 4.5970 0.00000 200 4.6286 0.00000 201 4.7623 0.00000 202 4.7920 0.00000 203 4.8708 0.00000 204 5.0063 0.00000 205 5.0405 0.00000 206 5.0896 0.00000 207 5.1225 0.00000 208 5.2342 0.00000 209 5.2627 0.00000 210 5.3664 0.00000 211 5.4123 0.00000 212 5.4219 0.00000 213 5.5560 0.00000 214 5.5735 0.00000 215 5.6474 0.00000 216 5.6666 0.00000 217 5.7331 0.00000 218 5.7660 0.00000 219 5.8017 0.00000 220 5.8156 0.00000 221 5.8866 0.00000 222 5.9171 0.00000 223 6.0189 0.00000 224 6.0386 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5497 2.00000 2 -28.5497 2.00000 3 -26.3329 2.00000 4 -26.3329 2.00000 5 -25.6983 2.00000 6 -25.6983 2.00000 7 -25.5723 2.00000 8 -25.5723 2.00000 9 -25.2529 2.00000 10 -25.2529 2.00000 11 -25.1134 2.00000 12 -25.1134 2.00000 13 -24.6385 2.00000 14 -24.6385 2.00000 15 -24.4752 2.00000 16 -24.4752 2.00000 17 -24.4090 2.00000 18 -24.4090 2.00000 19 -24.3487 2.00000 20 -24.3487 2.00000 21 -24.1232 2.00000 22 -24.1232 2.00000 23 -23.3327 2.00000 24 -23.3327 2.00000 25 -23.2315 2.00000 26 -23.2315 2.00000 27 -22.2013 2.00000 28 -22.2013 2.00000 29 -21.8540 2.00000 30 -21.8540 2.00000 31 -21.6439 2.00000 32 -21.6439 2.00000 33 -21.2717 2.00000 34 -21.2717 2.00000 35 -20.3813 2.00000 36 -20.3813 2.00000 37 -20.3231 2.00000 38 -20.3231 2.00000 39 -20.0978 2.00000 40 -20.0978 2.00000 41 -14.7211 2.00000 42 -14.7211 2.00000 43 -14.1703 2.00000 44 -14.1703 2.00000 45 -13.6523 2.00000 46 -13.6523 2.00000 47 -13.4799 2.00000 48 -13.4799 2.00000 49 -12.9402 2.00000 50 -12.9402 2.00000 51 -12.8311 2.00000 52 -12.8311 2.00000 53 -12.6698 2.00000 54 -12.6698 2.00000 55 -11.9302 2.00000 56 -11.9302 2.00000 57 -11.6896 2.00000 58 -11.6896 2.00000 59 -11.5122 2.00000 60 -11.5122 2.00000 61 -11.3033 2.00000 62 -11.3033 2.00000 63 -10.9912 2.00000 64 -10.9912 2.00000 65 -10.8228 2.00000 66 -10.8228 2.00000 67 -10.7681 2.00000 68 -10.7681 2.00000 69 -10.5706 2.00000 70 -10.5706 2.00000 71 -10.3363 2.00000 72 -10.3363 2.00000 73 -10.1256 2.00000 74 -10.1256 2.00000 75 -10.0496 2.00000 76 -10.0496 2.00000 77 -9.8620 2.00000 78 -9.8620 2.00000 79 -9.7554 2.00000 80 -9.7554 2.00000 81 -9.7001 2.00000 82 -9.7001 2.00000 83 -9.5909 2.00000 84 -9.5909 2.00000 85 -9.0106 2.00000 86 -9.0106 2.00000 87 -8.7186 2.00000 88 -8.7186 2.00000 89 -8.5262 2.00000 90 -8.5262 2.00000 91 -8.4706 2.00000 92 -8.4706 2.00000 93 -8.3324 2.00000 94 -8.3324 2.00000 95 -8.1950 2.00000 96 -8.1950 2.00000 97 -8.1402 2.00000 98 -8.1402 2.00000 99 -8.0432 2.00000 100 -8.0432 2.00000 101 -7.9878 2.00000 102 -7.9878 2.00000 103 -7.8759 2.00000 104 -7.8759 2.00000 105 -7.7900 2.00000 106 -7.7900 2.00000 107 -7.7525 2.00000 108 -7.7525 2.00000 109 -7.6052 2.00000 110 -7.6052 2.00000 111 -7.5253 2.00000 112 -7.5253 2.00000 113 -7.4933 2.00000 114 -7.4933 2.00000 115 -7.1273 2.00000 116 -7.1273 2.00000 117 -6.8953 2.00000 118 -6.8953 2.00000 119 -6.7321 2.00000 120 -6.7321 2.00000 121 -6.7170 2.00000 122 -6.7170 2.00000 123 -6.4694 2.00000 124 -6.4694 2.00000 125 -6.3437 2.00000 126 -6.3437 2.00000 127 -6.2438 2.00000 128 -6.2438 2.00000 129 -6.1895 2.00000 130 -6.1895 2.00000 131 -6.0450 2.00000 132 -6.0450 2.00000 133 -5.3759 2.00000 134 -5.3759 2.00000 135 -5.3089 2.00000 136 -5.3089 2.00000 137 -5.0722 2.00000 138 -5.0722 2.00000 139 -4.8364 2.00000 140 -4.8364 2.00000 141 -4.5266 2.00000 142 -4.5266 2.00000 143 -4.3637 2.00000 144 -4.3637 2.00000 145 -4.3003 2.00000 146 -4.3003 2.00000 147 -3.9695 2.00000 148 -3.9695 2.00000 149 -3.8055 2.00000 150 -3.8055 2.00000 151 -3.7579 2.00000 152 -3.7579 2.00000 153 -3.5010 2.00000 154 -3.5010 2.00000 155 -2.4641 2.00000 156 -2.4641 2.00000 157 -2.2323 2.00000 158 -2.2323 2.00000 159 -1.9782 2.00000 160 -1.9782 2.00000 161 -1.0369 0.00000 162 -1.0369 0.00000 163 0.4127 0.00000 164 0.4127 0.00000 165 1.2498 0.00000 166 1.2498 0.00000 167 1.5873 0.00000 168 1.5873 0.00000 169 1.9707 0.00000 170 1.9707 0.00000 171 2.1928 0.00000 172 2.1928 0.00000 173 2.5042 0.00000 174 2.5042 0.00000 175 2.6441 0.00000 176 2.6441 0.00000 177 2.8811 0.00000 178 2.8811 0.00000 179 2.9737 0.00000 180 2.9737 0.00000 181 3.0995 0.00000 182 3.0995 0.00000 183 3.2083 0.00000 184 3.2083 0.00000 185 3.4696 0.00000 186 3.4696 0.00000 187 3.5732 0.00000 188 3.5732 0.00000 189 3.6605 0.00000 190 3.6605 0.00000 191 3.8971 0.00000 192 3.8971 0.00000 193 4.2659 0.00000 194 4.2659 0.00000 195 4.3576 0.00000 196 4.3576 0.00000 197 4.4816 0.00000 198 4.4816 0.00000 199 4.6148 0.00000 200 4.6148 0.00000 201 4.8176 0.00000 202 4.8176 0.00000 203 4.9198 0.00000 204 4.9198 0.00000 205 4.9890 0.00000 206 4.9890 0.00000 207 5.2108 0.00000 208 5.2108 0.00000 209 5.2638 0.00000 210 5.2638 0.00000 211 5.4531 0.00000 212 5.4531 0.00000 213 5.5031 0.00000 214 5.5031 0.00000 215 5.6017 0.00000 216 5.6017 0.00000 217 5.7390 0.00000 218 5.7390 0.00000 219 5.8689 0.00000 220 5.8689 0.00000 221 5.9190 0.00000 222 5.9190 0.00000 223 6.0007 0.00000 224 6.0007 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5477 2.00000 2 -28.5474 2.00000 3 -26.3336 2.00000 4 -26.3312 2.00000 5 -25.6934 2.00000 6 -25.6773 2.00000 7 -25.5994 2.00000 8 -25.5856 2.00000 9 -25.2460 2.00000 10 -25.2337 2.00000 11 -25.1326 2.00000 12 -25.1309 2.00000 13 -24.7048 2.00000 14 -24.6996 2.00000 15 -24.4752 2.00000 16 -24.4736 2.00000 17 -24.4624 2.00000 18 -24.4468 2.00000 19 -24.2309 2.00000 20 -24.2289 2.00000 21 -24.1127 2.00000 22 -24.1117 2.00000 23 -23.3409 2.00000 24 -23.3281 2.00000 25 -23.2307 2.00000 26 -23.2304 2.00000 27 -22.1990 2.00000 28 -22.1966 2.00000 29 -21.8990 2.00000 30 -21.8860 2.00000 31 -21.6261 2.00000 32 -21.5941 2.00000 33 -21.2906 2.00000 34 -21.2369 2.00000 35 -20.4007 2.00000 36 -20.3669 2.00000 37 -20.3374 2.00000 38 -20.3301 2.00000 39 -20.1131 2.00000 40 -20.0709 2.00000 41 -14.7816 2.00000 42 -14.7546 2.00000 43 -14.1774 2.00000 44 -14.1632 2.00000 45 -13.7594 2.00000 46 -13.7589 2.00000 47 -13.4438 2.00000 48 -13.3949 2.00000 49 -13.1196 2.00000 50 -13.0813 2.00000 51 -12.8407 2.00000 52 -12.7965 2.00000 53 -12.5756 2.00000 54 -12.5742 2.00000 55 -11.8816 2.00000 56 -11.7999 2.00000 57 -11.7101 2.00000 58 -11.6876 2.00000 59 -11.4806 2.00000 60 -11.3407 2.00000 61 -11.3315 2.00000 62 -11.1803 2.00000 63 -11.0216 2.00000 64 -10.9522 2.00000 65 -10.8524 2.00000 66 -10.8385 2.00000 67 -10.7921 2.00000 68 -10.6869 2.00000 69 -10.6098 2.00000 70 -10.4340 2.00000 71 -10.2886 2.00000 72 -10.2406 2.00000 73 -10.1196 2.00000 74 -10.1179 2.00000 75 -10.0685 2.00000 76 -10.0181 2.00000 77 -10.0086 2.00000 78 -9.9818 2.00000 79 -9.7273 2.00000 80 -9.7129 2.00000 81 -9.7067 2.00000 82 -9.6890 2.00000 83 -9.5515 2.00000 84 -9.5429 2.00000 85 -9.0954 2.00000 86 -9.0463 2.00000 87 -8.7677 2.00000 88 -8.7635 2.00000 89 -8.6400 2.00000 90 -8.5677 2.00000 91 -8.3925 2.00000 92 -8.3635 2.00000 93 -8.3160 2.00000 94 -8.3080 2.00000 95 -8.2151 2.00000 96 -8.2049 2.00000 97 -8.1387 2.00000 98 -8.1305 2.00000 99 -8.1192 2.00000 100 -8.0806 2.00000 101 -8.0141 2.00000 102 -7.9971 2.00000 103 -7.9049 2.00000 104 -7.8771 2.00000 105 -7.8014 2.00000 106 -7.7882 2.00000 107 -7.6956 2.00000 108 -7.6805 2.00000 109 -7.6318 2.00000 110 -7.6037 2.00000 111 -7.5836 2.00000 112 -7.5132 2.00000 113 -7.4963 2.00000 114 -7.4556 2.00000 115 -7.2115 2.00000 116 -7.0669 2.00000 117 -7.0049 2.00000 118 -6.7887 2.00000 119 -6.7712 2.00000 120 -6.7403 2.00000 121 -6.7233 2.00000 122 -6.6617 2.00000 123 -6.4914 2.00000 124 -6.4123 2.00000 125 -6.3924 2.00000 126 -6.3117 2.00000 127 -6.3064 2.00000 128 -6.2533 2.00000 129 -6.2132 2.00000 130 -6.2052 2.00000 131 -6.1048 2.00000 132 -6.1043 2.00000 133 -5.4782 2.00000 134 -5.3888 2.00000 135 -5.3258 2.00000 136 -5.2452 2.00000 137 -5.0595 2.00000 138 -5.0226 2.00000 139 -4.8868 2.00000 140 -4.8542 2.00000 141 -4.5704 2.00000 142 -4.4722 2.00000 143 -4.4360 2.00000 144 -4.3613 2.00000 145 -4.2894 2.00000 146 -4.2732 2.00000 147 -3.9750 2.00000 148 -3.9695 2.00000 149 -3.8525 2.00000 150 -3.7794 2.00000 151 -3.7535 2.00000 152 -3.7463 2.00000 153 -3.5069 2.00000 154 -3.4707 2.00000 155 -2.4823 2.00000 156 -2.4445 2.00000 157 -2.2668 2.00000 158 -2.1883 2.00000 159 -1.9887 2.00000 160 -1.9673 2.00000 161 -0.8168 0.00000 162 -0.7267 0.00000 163 0.2801 0.00000 164 0.3128 0.00000 165 1.0111 0.00000 166 1.0542 0.00000 167 1.5259 0.00000 168 1.7080 0.00000 169 2.0571 0.00000 170 2.0991 0.00000 171 2.2739 0.00000 172 2.2857 0.00000 173 2.4269 0.00000 174 2.5641 0.00000 175 2.6805 0.00000 176 2.7002 0.00000 177 2.7954 0.00000 178 2.9144 0.00000 179 3.0321 0.00000 180 3.1038 0.00000 181 3.1190 0.00000 182 3.1507 0.00000 183 3.2604 0.00000 184 3.2696 0.00000 185 3.3374 0.00000 186 3.4604 0.00000 187 3.5419 0.00000 188 3.5735 0.00000 189 3.6688 0.00000 190 3.6938 0.00000 191 3.9264 0.00000 192 3.9420 0.00000 193 4.1501 0.00000 194 4.1516 0.00000 195 4.2994 0.00000 196 4.3999 0.00000 197 4.5079 0.00000 198 4.5209 0.00000 199 4.6633 0.00000 200 4.6685 0.00000 201 4.7875 0.00000 202 4.8290 0.00000 203 4.8373 0.00000 204 4.9511 0.00000 205 4.9557 0.00000 206 4.9948 0.00000 207 5.0678 0.00000 208 5.1704 0.00000 209 5.2069 0.00000 210 5.3292 0.00000 211 5.4038 0.00000 212 5.4602 0.00000 213 5.5676 0.00000 214 5.5960 0.00000 215 5.6393 0.00000 216 5.6402 0.00000 217 5.6762 0.00000 218 5.6981 0.00000 219 5.7579 0.00000 220 5.8352 0.00000 221 5.8553 0.00000 222 5.9042 0.00000 223 5.9263 0.00000 224 5.9796 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.020 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.020 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288986 Edisp (eV): -5.34548 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79472.88442 79900.09526-86425.83417 -390.40839 372.79767 330.89573 Hartree 84256.86934 84585.69305-78649.71712 -208.19451 179.44061 194.45652 E(xc) -1470.79576 -1470.11512 -1473.67982 -0.93563 1.01864 0.89918 Local ************************160712.72521 564.99760 -513.22724 -498.26321 n-local -843.18863 -835.02822 -857.27691 -2.44079 0.62312 0.99366 augment 207.66497 208.35761 219.76851 2.15085 -2.52951 -1.63985 Kinetic 6077.19015 6073.31908 6263.99895 35.30770 -37.54471 -27.94239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78483 -6.62918 -5.92780 0.10858 -0.07542 -0.00789 ------------------------------------------------------------------------------------- Total 3.70870 0.50877 -3.20450 0.58541 0.50317 -0.60827 in kB 3.20136 0.43917 -2.76613 0.50533 0.43433 -0.52506 external pressure = 0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+01 0.337E+00 0.147E+03 -.285E+01 -.385E-02 -.148E+03 -.759E+00 -.342E+00 0.140E+01 -.367E-04 0.235E-03 0.153E-02 0.360E+01 0.337E+00 0.147E+03 -.285E+01 -.385E-02 -.148E+03 -.759E+00 -.342E+00 0.140E+01 -.367E-04 0.235E-03 0.153E-02 -.123E+01 0.956E+00 -.282E+03 0.102E+01 -.159E+01 0.281E+03 0.212E+00 0.651E+00 0.112E+01 -.169E-03 0.463E-04 -.800E-03 -.123E+01 0.956E+00 -.282E+03 0.102E+01 -.159E+01 0.281E+03 0.212E+00 0.651E+00 0.112E+01 -.169E-03 0.463E-04 -.800E-03 -.688E+01 -.521E+01 -.293E+03 0.574E+01 0.677E+01 0.287E+03 0.112E+01 -.154E+01 0.583E+01 0.746E-03 -.360E-05 0.306E-02 0.413E+01 0.382E+01 0.995E+03 -.531E+01 -.668E+01 -.100E+04 0.112E+01 0.278E+01 0.593E+01 0.820E-03 0.936E-03 0.189E-02 -.688E+01 -.521E+01 -.293E+03 0.574E+01 0.677E+01 0.287E+03 0.112E+01 -.154E+01 0.583E+01 0.746E-03 -.360E-05 0.306E-02 0.413E+01 0.382E+01 0.995E+03 -.531E+01 -.668E+01 -.100E+04 0.112E+01 0.278E+01 0.593E+01 0.820E-03 0.936E-03 0.189E-02 -.187E+03 0.113E+03 -.188E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.223E+02 0.951E+01 0.142E-02 0.911E-04 0.343E-02 0.211E+03 -.141E+03 0.115E+04 -.245E+03 0.167E+03 -.116E+04 0.335E+02 -.253E+02 0.196E+02 0.273E-03 0.103E-02 0.230E-02 -.187E+03 0.113E+03 -.188E+03 0.222E+03 -.136E+03 0.178E+03 -.357E+02 0.223E+02 0.951E+01 0.142E-02 0.911E-04 0.343E-02 0.211E+03 -.141E+03 0.115E+04 -.245E+03 0.167E+03 -.116E+04 0.335E+02 -.253E+02 0.196E+02 0.273E-03 0.103E-02 0.230E-02 -.902E+01 -.847E+02 -.871E+03 0.102E+02 0.950E+02 0.902E+03 -.118E+01 -.102E+02 -.307E+02 0.928E-03 -.524E-03 0.698E-03 -.187E+02 0.235E+03 0.125E+04 0.224E+02 -.277E+03 -.128E+04 -.373E+01 0.423E+02 0.324E+02 0.180E-02 -.280E-03 0.203E-02 -.902E+01 -.847E+02 -.871E+03 0.102E+02 0.950E+02 0.902E+03 -.118E+01 -.102E+02 -.307E+02 0.928E-03 -.524E-03 0.698E-03 -.187E+02 0.235E+03 0.125E+04 0.224E+02 -.277E+03 -.128E+04 -.373E+01 0.423E+02 0.324E+02 0.180E-02 -.280E-03 0.203E-02 -.991E+00 -.207E+03 0.238E+02 0.714E+00 0.249E+03 -.536E+02 0.281E+00 -.414E+02 0.298E+02 0.117E-02 0.189E-02 0.199E-02 0.627E+02 0.999E+02 0.477E+03 -.680E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.296E+02 0.255E-03 0.868E-03 0.263E-02 -.991E+00 -.207E+03 0.238E+02 0.714E+00 0.249E+03 -.536E+02 0.281E+00 -.414E+02 0.298E+02 0.117E-02 0.189E-02 0.199E-02 0.627E+02 0.999E+02 0.477E+03 -.680E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.296E+02 0.255E-03 0.868E-03 0.263E-02 0.176E+03 0.140E+03 -.222E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.260E+02 0.934E+01 -.284E-02 -.244E-02 0.173E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.722E+01 -.107E-02 -.133E-02 0.215E-02 0.176E+03 0.140E+03 -.222E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.260E+02 0.934E+01 -.284E-02 -.244E-02 0.173E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.722E+01 -.107E-02 -.133E-02 0.215E-02 -.113E+02 -.169E+02 0.201E+03 -.865E+00 0.108E+02 -.237E+03 0.121E+02 0.615E+01 0.362E+02 0.127E-02 -.506E-03 0.383E-02 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.399E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.298E-02 -.347E-02 0.144E-02 -.113E+02 -.169E+02 0.201E+03 -.865E+00 0.108E+02 -.237E+03 0.121E+02 0.615E+01 0.362E+02 0.127E-02 -.506E-03 0.383E-02 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.399E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.298E-02 -.347E-02 0.144E-02 -.329E+02 0.407E+02 0.939E+02 0.680E+02 -.529E+02 -.733E+02 -.350E+02 0.122E+02 -.206E+02 0.149E-02 -.245E-02 0.528E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.741E+03 0.241E+02 -.861E+01 -.972E+01 -.926E-04 0.195E-02 0.361E-02 -.329E+02 0.407E+02 0.939E+02 0.680E+02 -.529E+02 -.733E+02 -.350E+02 0.122E+02 -.206E+02 0.149E-02 -.245E-02 0.528E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.741E+03 0.241E+02 -.861E+01 -.972E+01 -.926E-04 0.195E-02 0.361E-02 0.532E+02 -.289E+02 0.178E+03 -.746E+02 0.394E+02 -.148E+03 0.214E+02 -.106E+02 -.297E+02 0.340E-02 0.144E-02 0.471E-02 -.565E+02 -.116E+02 0.511E+03 0.422E+02 -.163E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.225E-02 -.468E-04 0.584E-02 0.532E+02 -.289E+02 0.178E+03 -.746E+02 0.394E+02 -.148E+03 0.214E+02 -.106E+02 -.297E+02 0.340E-02 0.144E-02 0.471E-02 -.565E+02 -.116E+02 0.511E+03 0.422E+02 -.163E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.225E-02 -.468E-04 0.584E-02 0.194E+01 -.626E+01 -.767E+03 -.197E+02 0.796E+01 0.795E+03 0.178E+02 -.167E+01 -.279E+02 -.301E-02 0.214E-02 0.661E-03 0.366E+02 0.413E+01 -.109E+04 -.575E+02 0.116E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.143E-02 -.383E-02 -.515E-02 0.194E+01 -.626E+01 -.767E+03 -.197E+02 0.796E+01 0.795E+03 0.178E+02 -.167E+01 -.279E+02 -.301E-02 0.214E-02 0.661E-03 0.366E+02 0.413E+01 -.109E+04 -.575E+02 0.116E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.143E-02 -.383E-02 -.515E-02 0.123E+01 -.154E+00 -.776E+03 0.160E+02 0.286E+01 0.802E+03 -.172E+02 -.267E+01 -.265E+02 -.141E-02 0.285E-03 -.642E-03 -.345E+02 0.951E+01 -.108E+04 0.560E+02 0.833E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.416E-02 0.853E-03 -.355E-02 0.123E+01 -.154E+00 -.776E+03 0.160E+02 0.286E+01 0.802E+03 -.172E+02 -.267E+01 -.265E+02 -.141E-02 0.285E-03 -.642E-03 -.345E+02 0.951E+01 -.108E+04 0.560E+02 0.833E+01 0.111E+04 -.215E+02 -.178E+02 -.268E+02 -.416E-02 0.853E-03 -.355E-02 -.384E+02 -.198E+02 -.111E+04 0.689E+02 0.166E+02 0.108E+04 -.305E+02 0.319E+01 0.288E+02 -.658E-02 0.480E-02 -.751E-02 0.418E+01 -.703E+01 -.397E+03 -.284E+01 0.219E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.132E-02 -.396E-03 0.200E-02 -.384E+02 -.198E+02 -.111E+04 0.689E+02 0.166E+02 0.108E+04 -.305E+02 0.319E+01 0.288E+02 -.658E-02 0.480E-02 -.751E-02 0.418E+01 -.703E+01 -.397E+03 -.284E+01 0.219E+02 0.422E+03 -.134E+01 -.149E+02 -.250E+02 -.132E-02 -.396E-03 0.200E-02 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 -.300E-04 0.874E-04 0.755E-03 0.205E+01 0.129E+02 0.173E+03 -.262E+00 -.158E+02 -.178E+03 -.178E+01 0.292E+01 0.445E+01 -.581E-04 -.687E-04 0.476E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 -.300E-04 0.874E-04 0.755E-03 0.205E+01 0.129E+02 0.173E+03 -.262E+00 -.158E+02 -.178E+03 -.178E+01 0.292E+01 0.445E+01 -.581E-04 -.687E-04 0.476E-03 -.477E+02 0.290E+02 -.789E+01 0.537E+02 -.333E+02 0.115E+02 -.598E+01 0.431E+01 -.363E+01 -.290E-04 0.368E-04 0.703E-03 0.416E+02 -.241E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.540E+01 -.510E+01 0.251E+01 0.478E-04 -.152E-03 0.559E-03 -.477E+02 0.290E+02 -.789E+01 0.537E+02 -.333E+02 0.115E+02 -.598E+01 0.431E+01 -.363E+01 -.290E-04 0.368E-04 0.703E-03 0.416E+02 -.241E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.540E+01 -.510E+01 0.251E+01 0.478E-04 -.152E-03 0.559E-03 0.567E+02 0.483E+02 0.630E+02 -.627E+02 -.530E+02 -.664E+02 0.593E+01 0.473E+01 0.343E+01 0.239E-03 -.699E-04 0.107E-02 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.533E+00 -.231E-03 0.957E-04 0.691E-03 0.567E+02 0.483E+02 0.630E+02 -.627E+02 -.530E+02 -.664E+02 0.593E+01 0.473E+01 0.343E+01 0.239E-03 -.699E-04 0.107E-02 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.533E+00 -.231E-03 0.957E-04 0.691E-03 0.257E+02 -.607E+02 0.204E+02 -.286E+02 0.683E+02 -.208E+02 0.281E+01 -.755E+01 0.367E+00 0.185E-03 -.173E-03 0.969E-03 -.103E+02 0.244E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.755E+00 0.566E+01 0.463E+01 -.195E-03 -.720E-04 0.365E-03 0.257E+02 -.607E+02 0.204E+02 -.286E+02 0.683E+02 -.208E+02 0.281E+01 -.755E+01 0.367E+00 0.185E-03 -.173E-03 0.969E-03 -.103E+02 0.244E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.755E+00 0.566E+01 0.463E+01 -.195E-03 -.720E-04 0.365E-03 -.695E+02 -.162E+02 0.705E+02 0.770E+02 0.171E+02 -.732E+02 -.745E+01 -.929E+00 0.272E+01 0.131E-03 0.909E-04 0.721E-03 -.547E+00 -.302E+01 0.159E+03 -.261E+01 0.357E+01 -.164E+03 0.318E+01 -.536E+00 0.456E+01 0.333E-03 -.838E-04 0.919E-03 -.695E+02 -.162E+02 0.705E+02 0.770E+02 0.171E+02 -.732E+02 -.745E+01 -.929E+00 0.272E+01 0.131E-03 0.909E-04 0.721E-03 -.547E+00 -.302E+01 0.159E+03 -.261E+01 0.357E+01 -.164E+03 0.318E+01 -.536E+00 0.456E+01 0.333E-03 -.838E-04 0.919E-03 0.290E+02 0.271E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.114E-03 0.150E-03 0.655E-03 -.607E+02 -.342E+02 0.113E+03 0.676E+02 0.381E+02 -.115E+03 -.688E+01 -.388E+01 0.162E+01 -.300E-03 -.220E-03 0.805E-03 0.290E+02 0.271E+02 0.815E+02 -.311E+02 -.311E+02 -.852E+02 0.211E+01 0.389E+01 0.375E+01 -.114E-03 0.150E-03 0.655E-03 -.607E+02 -.342E+02 0.113E+03 0.676E+02 0.381E+02 -.115E+03 -.688E+01 -.388E+01 0.162E+01 -.300E-03 -.220E-03 0.805E-03 0.228E+01 -.209E+02 -.421E+02 -.340E+01 0.252E+02 0.364E+02 0.113E+01 -.426E+01 0.564E+01 -.535E-04 -.245E-04 0.490E-03 0.170E+02 0.614E+02 -.145E+03 -.174E+02 -.685E+02 0.142E+03 0.359E+00 0.709E+01 0.275E+01 0.118E-03 -.104E-03 -.381E-03 0.228E+01 -.209E+02 -.421E+02 -.340E+01 0.252E+02 0.364E+02 0.113E+01 -.426E+01 0.564E+01 -.535E-04 -.245E-04 0.490E-03 0.170E+02 0.614E+02 -.145E+03 -.174E+02 -.685E+02 0.142E+03 0.359E+00 0.709E+01 0.275E+01 0.118E-03 -.104E-03 -.381E-03 -.489E+02 0.140E+02 -.107E+03 0.551E+02 -.180E+02 0.105E+03 -.618E+01 0.400E+01 0.135E+01 -.328E-04 0.174E-03 0.158E-04 -.508E+02 -.208E+02 -.151E+03 0.572E+02 0.234E+02 0.147E+03 -.635E+01 -.253E+01 0.305E+01 0.326E-03 -.185E-03 -.482E-03 -.489E+02 0.140E+02 -.107E+03 0.551E+02 -.180E+02 0.105E+03 -.618E+01 0.400E+01 0.135E+01 -.328E-04 0.174E-03 0.158E-04 -.508E+02 -.208E+02 -.151E+03 0.572E+02 0.234E+02 0.147E+03 -.635E+01 -.253E+01 0.305E+01 0.326E-03 -.185E-03 -.482E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.605E+01 0.403E+01 0.143E+01 -.795E-04 -.138E-03 0.618E-04 0.511E+02 -.172E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.231E+01 0.323E+01 -.585E-04 -.145E-04 -.401E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.605E+01 0.403E+01 0.143E+01 -.795E-04 -.138E-03 0.618E-04 0.511E+02 -.172E+02 -.147E+03 -.576E+02 0.196E+02 0.143E+03 0.646E+01 -.231E+01 0.323E+01 -.585E-04 -.145E-04 -.401E-03 -.269E+01 -.142E+02 -.454E+02 0.377E+01 0.180E+02 0.401E+02 -.110E+01 -.380E+01 0.530E+01 0.512E-04 0.844E-04 0.125E-03 -.140E+02 0.663E+02 -.154E+03 0.141E+02 -.738E+02 0.152E+03 -.164E+00 0.751E+01 0.203E+01 -.189E-03 -.666E-04 -.594E-03 -.269E+01 -.142E+02 -.454E+02 0.377E+01 0.180E+02 0.401E+02 -.110E+01 -.380E+01 0.530E+01 0.512E-04 0.844E-04 0.125E-03 -.140E+02 0.663E+02 -.154E+03 0.141E+02 -.738E+02 0.152E+03 -.164E+00 0.751E+01 0.203E+01 -.189E-03 -.666E-04 -.594E-03 0.484E+02 -.657E+02 -.200E+03 -.535E+02 0.724E+02 0.201E+03 0.503E+01 -.668E+01 -.890E+00 -.183E-03 -.446E-04 -.910E-03 0.389E+02 0.109E+02 -.338E+01 -.455E+02 -.125E+02 -.719E+00 0.666E+01 0.156E+01 0.407E+01 -.344E-05 0.346E-05 0.523E-03 0.484E+02 -.657E+02 -.200E+03 -.535E+02 0.724E+02 0.201E+03 0.503E+01 -.668E+01 -.890E+00 -.183E-03 -.446E-04 -.910E-03 0.389E+02 0.109E+02 -.338E+01 -.455E+02 -.125E+02 -.719E+00 0.666E+01 0.156E+01 0.407E+01 -.344E-05 0.346E-05 0.523E-03 0.105E+02 0.492E+02 -.249E+03 -.115E+02 -.545E+02 0.256E+03 0.106E+01 0.530E+01 -.650E+01 0.252E-04 -.301E-03 -.740E-03 -.334E+02 0.210E+02 -.539E+01 0.397E+02 -.236E+02 0.142E+01 -.632E+01 0.259E+01 0.394E+01 -.604E-04 -.414E-04 0.545E-03 0.105E+02 0.492E+02 -.249E+03 -.115E+02 -.545E+02 0.256E+03 0.106E+01 0.530E+01 -.650E+01 0.252E-04 -.301E-03 -.740E-03 -.334E+02 0.210E+02 -.539E+01 0.397E+02 -.236E+02 0.142E+01 -.632E+01 0.259E+01 0.394E+01 -.604E-04 -.414E-04 0.545E-03 ----------------------------------------------------------------------------------------------- 0.761E+01 0.238E+02 0.154E+03 0.242E-12 0.657E-12 -.408E-12 -.760E+01 -.238E+02 -.154E+03 -.691E-02 0.489E-03 0.802E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14100 -0.16280 15.14785 0.001012 0.003150 -0.001842 3.46424 4.78749 15.14785 0.001012 0.003150 -0.001842 6.88589 9.13903 21.21705 -0.004466 0.015972 0.010138 3.28066 4.18873 21.21705 -0.004466 0.015972 0.010138 3.21095 8.19874 19.00825 -0.021258 0.021477 -0.046957 3.92034 1.49522 12.66114 -0.050463 -0.073857 0.003136 6.81619 3.24844 19.00825 -0.021258 0.021477 -0.046957 0.31511 6.44552 12.66114 -0.050463 -0.073857 0.003136 0.84365 2.44622 18.80094 -0.018799 0.009422 0.013408 6.42578 7.36964 12.31370 0.009325 -0.011900 -0.015045 4.44889 7.39651 18.80094 -0.018799 0.009422 0.013408 2.82054 2.41934 12.31370 0.009325 -0.011900 -0.015045 3.26784 8.72083 20.49065 0.012036 0.005673 -0.010083 4.02649 0.32492 11.82265 -0.006461 0.032982 0.030781 6.87308 3.77054 20.49065 0.012036 0.005673 -0.010083 0.42125 5.27522 11.82265 -0.006461 0.032982 0.030781 3.12449 9.36783 18.16016 0.012132 -0.045141 0.041696 3.65772 0.99397 14.13395 0.000001 0.006401 -0.021266 6.72973 4.41754 18.16016 0.012132 -0.045141 0.041696 0.05248 5.94426 14.13395 0.000001 0.006401 -0.021266 2.03473 7.30339 18.90526 0.016230 -0.010012 0.004443 5.21458 2.27222 12.74163 0.048502 0.034422 0.007467 5.63996 2.35309 18.90526 0.016230 -0.010012 0.004443 1.60935 7.22251 12.74163 0.048502 0.034422 0.007467 1.18264 0.62912 16.57548 -0.000438 0.000052 0.004694 5.50514 8.75045 14.21153 -0.011527 0.016168 0.050393 4.78787 5.57942 16.57548 -0.000438 0.000052 0.004694 1.89990 3.80015 14.21153 -0.011527 0.016168 0.050393 1.91110 5.07561 16.65578 0.006151 -0.028044 -0.002530 4.95132 4.63624 13.85572 -0.013702 -0.002787 0.012218 5.51634 0.12531 16.65578 0.006151 -0.028044 -0.002530 1.34609 9.58653 13.85572 -0.013702 -0.002787 0.012218 0.59194 7.73755 15.88908 -0.007858 0.017036 0.015193 6.75102 1.87261 14.70379 0.014439 0.000830 0.010066 4.19717 2.78725 15.88908 -0.007858 0.017036 0.015193 3.14579 6.82291 14.70379 0.014439 0.000830 0.010066 1.21936 0.57911 20.66549 0.007701 0.021255 -0.005118 1.17991 7.85975 21.98420 -0.015314 0.019276 0.011693 4.82460 5.52941 20.66549 0.007701 0.021255 -0.005118 4.78514 2.90945 21.98420 -0.015314 0.019276 0.011693 1.70699 5.50782 20.71516 -0.011980 0.026367 -0.041779 1.78136 2.92235 21.97162 0.037226 0.010761 0.020795 5.31223 0.55752 20.71516 -0.011980 0.026367 -0.041779 5.38659 7.87264 21.97162 0.037226 0.010761 0.020795 3.30438 5.16487 23.12862 -0.001812 0.008943 -0.008223 3.26263 3.39776 19.38018 -0.001599 -0.009940 -0.003453 6.90961 0.21458 23.12862 -0.001812 0.008943 -0.008223 6.86786 8.34806 19.38018 -0.001599 -0.009940 -0.003453 0.93976 1.35955 17.17130 0.007294 0.001574 -0.000362 5.84357 8.20880 13.38477 0.023811 -0.021629 -0.038532 4.54500 6.30984 17.17130 0.007294 0.001574 -0.000362 2.23834 3.25851 13.38477 0.023811 -0.021629 -0.038532 1.88916 0.12808 17.02890 0.005499 -0.000965 -0.012567 4.82942 9.39664 13.88677 -0.007858 0.009711 -0.011829 5.49440 5.07837 17.02890 0.005499 -0.000965 -0.012567 1.22419 4.44634 13.88677 -0.007858 0.009711 -0.011829 1.20288 4.53720 16.25257 -0.005996 0.001320 -0.009716 5.80967 5.14650 13.92251 0.000445 -0.015305 -0.007499 4.80812 9.48749 16.25257 -0.005996 0.001320 -0.009716 2.20443 0.19621 13.92251 0.000445 -0.015305 -0.007499 1.55309 5.99084 16.60018 -0.012209 0.032464 -0.002016 5.06912 3.85985 13.23552 0.011417 0.010547 0.007619 5.15832 1.04054 16.60018 -0.012209 0.032464 -0.002016 1.46389 8.81014 13.23552 0.011417 0.010547 0.007619 1.51098 7.84809 15.54978 0.016657 -0.004922 0.001919 6.15671 1.98520 13.85076 0.004051 0.002821 -0.004359 5.11622 2.89779 15.54978 0.016657 -0.004922 0.001919 2.55148 6.93550 13.85076 0.004051 0.002821 -0.004359 0.24296 7.03871 15.19678 0.003426 -0.014948 -0.005935 0.37685 2.34655 14.49604 0.004278 -0.003065 -0.004257 3.84819 2.08842 15.19678 0.003426 -0.014948 -0.005935 3.98209 7.29685 14.49604 0.004278 -0.003065 -0.004257 1.06942 1.17555 19.86728 -0.003530 -0.016416 0.011938 1.14186 6.93773 21.61312 0.000074 -0.024925 -0.007288 4.67465 6.12585 19.86728 -0.003530 -0.016416 0.011938 4.74710 1.98743 21.61312 0.000074 -0.024925 -0.007288 2.03941 0.04655 20.47230 -0.012567 0.007213 -0.001885 2.02419 8.18639 21.56412 0.008360 -0.002916 -0.019760 5.64465 4.99684 20.47230 -0.012567 0.007213 -0.001885 5.62943 3.23609 21.56412 0.008360 -0.002916 -0.019760 0.89444 4.96383 20.51196 0.012928 0.000413 0.004517 0.93632 3.21593 21.53670 -0.033533 0.010461 -0.008123 4.49968 0.01354 20.51196 0.012928 0.000413 0.004517 4.54156 8.16622 21.53670 -0.033533 0.010461 -0.008123 1.86844 6.09806 19.89805 0.000407 -0.030049 0.036620 1.79788 1.97023 21.69865 -0.008818 -0.012380 0.001511 5.47367 1.14776 19.89805 0.000407 -0.030049 0.036620 5.40312 6.92053 21.69865 -0.008818 -0.012380 0.001511 2.70849 5.92532 23.25173 -0.008427 0.008043 -0.006865 2.44217 3.19628 18.87218 0.014718 0.000752 0.002083 6.31372 0.97502 23.25173 -0.008427 0.008043 -0.006865 6.04740 8.14657 18.87218 0.014718 0.000752 0.002083 -0.44532 -0.37928 23.88506 -0.012915 -0.006036 -0.005888 0.44483 8.01802 18.88359 -0.006588 -0.000266 0.000850 3.15991 4.57102 23.88506 -0.012915 -0.006036 -0.005888 4.05006 3.06772 18.88359 -0.006588 -0.000266 0.000850 ----------------------------------------------------------------------------------- total drift: 0.006579 -0.004677 0.005868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8174491416 eV energy without entropy= -504.8174491416 energy(sigma->0) = -504.81744914 d Force = 0.3882362E-03[-0.786E-06, 0.777E-03] d Energy = 0.3812891E-03 0.695E-05 d Force =-0.1398323E+02[-0.140E+02,-0.140E+02] d Ewald =-0.1398323E+02-0.159E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5342144E-03 (-0.3969619E-01) number of electron 320.0000000 magnetization augmentation part 24.2870244 magnetization free energy = -0.499471438878E+03 energy without entropy= -0.499471438878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8197594E-03 (-0.8990123E-03) number of electron 320.0000000 magnetization augmentation part 24.2865023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.499472258637E+03 energy without entropy= -0.499472258637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4689108E-04 (-0.2171954E-04) number of electron 320.0000000 magnetization augmentation part 24.2871137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 0.9406 1.7358 free energy = -0.499472211746E+03 energy without entropy= -0.499472211746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1339482E-05 (-0.1029939E-04) number of electron 320.0000000 magnetization augmentation part 24.2870982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.2132 0.9748 0.9748 free energy = -0.499472213086E+03 energy without entropy= -0.499472213086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 412( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3798676E-05 (-0.1596528E-05) number of electron 320.0000000 magnetization augmentation part 24.2870982 magnetization free energy = -0.499472216884E+03 energy without entropy= -0.499472216884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6485 2 -41.6485 3 -44.6552 4 -44.6552 5-100.1151 6 -96.0703 7-100.1151 8 -96.0703 9 -79.8752 10 -75.7287 11 -79.8752 12 -75.7287 13 -80.2214 14 -75.3484 15 -80.2214 16 -75.3484 17 -79.4534 18 -76.1902 19 -79.4534 20 -76.1902 21 -79.7950 22 -75.9872 23 -79.7950 24 -75.9872 25 -78.5570 26 -77.1436 27 -78.5570 28 -77.1436 29 -78.5293 30 -76.6541 31 -78.5293 32 -76.6541 33 -77.5636 34 -77.3298 35 -77.5636 36 -77.3298 37 -80.7923 38 -80.7560 39 -80.7923 40 -80.7560 41 -80.7459 42 -80.6049 43 -80.7459 44 -80.6049 45 -81.6383 46 -79.9164 47 -81.6383 48 -79.9164 49 -42.5118 50 -39.4197 51 -42.5118 52 -39.4197 53 -42.3119 54 -40.6174 55 -42.3119 56 -40.6174 57 -42.3448 58 -39.8767 59 -42.3448 60 -39.8767 61 -42.0760 62 -39.7973 63 -42.0760 64 -39.7973 65 -41.4001 66 -39.6864 67 -41.4001 68 -39.6864 69 -40.0236 70 -41.0720 71 -40.0236 72 -41.0720 73 -43.7754 74 -44.1999 75 -43.7754 76 -44.1999 77 -44.1536 78 -44.1624 79 -44.1536 80 -44.1624 81 -44.0969 82 -44.0945 83 -44.0969 84 -44.0945 85 -43.5041 86 -44.0973 87 -43.5041 88 -44.0973 89 -45.4565 90 -43.3132 91 -45.4565 92 -43.3132 93 -45.4703 94 -43.2562 95 -45.4703 96 -43.2562 E-fermi : -1.7256 XC(G=0): -4.2330 alpha+bet : -3.1374 Fermi energy: -1.7255688090 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5612 2.00000 2 -28.5430 2.00000 3 -26.3394 2.00000 4 -26.3287 2.00000 5 -25.7522 2.00000 6 -25.6555 2.00000 7 -25.5569 2.00000 8 -25.4759 2.00000 9 -25.4533 2.00000 10 -25.2173 2.00000 11 -25.1029 2.00000 12 -25.0536 2.00000 13 -24.6480 2.00000 14 -24.6396 2.00000 15 -24.4883 2.00000 16 -24.4663 2.00000 17 -24.4171 2.00000 18 -24.3978 2.00000 19 -24.3599 2.00000 20 -24.3460 2.00000 21 -24.1805 2.00000 22 -24.0794 2.00000 23 -23.3468 2.00000 24 -23.3195 2.00000 25 -23.2335 2.00000 26 -23.2288 2.00000 27 -22.2016 2.00000 28 -22.2008 2.00000 29 -21.8565 2.00000 30 -21.8515 2.00000 31 -21.6891 2.00000 32 -21.6097 2.00000 33 -21.3221 2.00000 34 -21.2121 2.00000 35 -20.4215 2.00000 36 -20.3578 2.00000 37 -20.3366 2.00000 38 -20.3037 2.00000 39 -20.1356 2.00000 40 -20.0663 2.00000 41 -14.8638 2.00000 42 -14.4818 2.00000 43 -14.1837 2.00000 44 -14.1592 2.00000 45 -13.8831 2.00000 46 -13.7653 2.00000 47 -13.5050 2.00000 48 -13.1815 2.00000 49 -12.9867 2.00000 50 -12.8597 2.00000 51 -12.8570 2.00000 52 -12.8546 2.00000 53 -12.6393 2.00000 54 -12.6096 2.00000 55 -12.0650 2.00000 56 -11.8744 2.00000 57 -11.8270 2.00000 58 -11.6783 2.00000 59 -11.6323 2.00000 60 -11.3393 2.00000 61 -11.3154 2.00000 62 -11.2476 2.00000 63 -11.0881 2.00000 64 -10.9531 2.00000 65 -10.8401 2.00000 66 -10.7477 2.00000 67 -10.7325 2.00000 68 -10.7099 2.00000 69 -10.6030 2.00000 70 -10.5190 2.00000 71 -10.4104 2.00000 72 -10.2937 2.00000 73 -10.2182 2.00000 74 -10.0809 2.00000 75 -10.0560 2.00000 76 -10.0489 2.00000 77 -10.0103 2.00000 78 -9.7841 2.00000 79 -9.7668 2.00000 80 -9.7555 2.00000 81 -9.7461 2.00000 82 -9.6524 2.00000 83 -9.6203 2.00000 84 -9.4993 2.00000 85 -9.1868 2.00000 86 -8.8978 2.00000 87 -8.7675 2.00000 88 -8.6926 2.00000 89 -8.5498 2.00000 90 -8.4981 2.00000 91 -8.4853 2.00000 92 -8.3825 2.00000 93 -8.3790 2.00000 94 -8.3245 2.00000 95 -8.2451 2.00000 96 -8.2222 2.00000 97 -8.1236 2.00000 98 -8.1135 2.00000 99 -8.0122 2.00000 100 -7.9932 2.00000 101 -7.9395 2.00000 102 -7.9364 2.00000 103 -7.9242 2.00000 104 -7.8767 2.00000 105 -7.8607 2.00000 106 -7.8450 2.00000 107 -7.7820 2.00000 108 -7.7702 2.00000 109 -7.7493 2.00000 110 -7.5611 2.00000 111 -7.5606 2.00000 112 -7.5212 2.00000 113 -7.5013 2.00000 114 -7.3382 2.00000 115 -7.1838 2.00000 116 -6.9782 2.00000 117 -6.8263 2.00000 118 -6.8102 2.00000 119 -6.8066 2.00000 120 -6.7639 2.00000 121 -6.7249 2.00000 122 -6.6921 2.00000 123 -6.5306 2.00000 124 -6.5265 2.00000 125 -6.3671 2.00000 126 -6.3507 2.00000 127 -6.2711 2.00000 128 -6.2696 2.00000 129 -6.2173 2.00000 130 -6.0893 2.00000 131 -6.0699 2.00000 132 -6.0127 2.00000 133 -5.4174 2.00000 134 -5.3800 2.00000 135 -5.3692 2.00000 136 -5.2586 2.00000 137 -5.0980 2.00000 138 -5.0322 2.00000 139 -4.9031 2.00000 140 -4.7859 2.00000 141 -4.5524 2.00000 142 -4.5259 2.00000 143 -4.4715 2.00000 144 -4.3108 2.00000 145 -4.2971 2.00000 146 -4.2048 2.00000 147 -3.9659 2.00000 148 -3.9442 2.00000 149 -3.8420 2.00000 150 -3.8342 2.00000 151 -3.7373 2.00000 152 -3.7165 2.00000 153 -3.5654 2.00000 154 -3.4500 2.00000 155 -2.4979 2.00000 156 -2.4434 2.00000 157 -2.2865 2.00000 158 -2.1825 2.00000 159 -1.9857 2.00000 160 -1.9626 2.00000 161 -1.4721 0.00000 162 -0.2327 0.00000 163 0.0143 0.00000 164 0.4187 0.00000 165 1.0144 0.00000 166 1.2518 0.00000 167 1.6028 0.00000 168 1.8334 0.00000 169 1.9488 0.00000 170 1.9834 0.00000 171 2.0202 0.00000 172 2.3077 0.00000 173 2.4547 0.00000 174 2.4607 0.00000 175 2.6579 0.00000 176 2.7468 0.00000 177 2.8791 0.00000 178 2.9094 0.00000 179 2.9456 0.00000 180 2.9944 0.00000 181 3.0199 0.00000 182 3.1708 0.00000 183 3.2421 0.00000 184 3.3021 0.00000 185 3.4370 0.00000 186 3.4743 0.00000 187 3.4941 0.00000 188 3.7057 0.00000 189 3.7359 0.00000 190 3.7770 0.00000 191 3.8314 0.00000 192 3.9362 0.00000 193 4.0988 0.00000 194 4.1188 0.00000 195 4.1471 0.00000 196 4.2053 0.00000 197 4.2394 0.00000 198 4.4475 0.00000 199 4.4749 0.00000 200 4.5435 0.00000 201 4.7333 0.00000 202 5.0214 0.00000 203 5.0372 0.00000 204 5.0569 0.00000 205 5.1416 0.00000 206 5.2088 0.00000 207 5.2117 0.00000 208 5.3010 0.00000 209 5.3187 0.00000 210 5.3648 0.00000 211 5.4394 0.00000 212 5.4963 0.00000 213 5.5123 0.00000 214 5.5581 0.00000 215 5.6271 0.00000 216 5.6605 0.00000 217 5.7332 0.00000 218 5.7834 0.00000 219 5.7937 0.00000 220 5.8273 0.00000 221 5.8503 0.00000 222 5.9385 0.00000 223 5.9740 0.00000 224 6.0449 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5545 2.00000 2 -28.5454 2.00000 3 -26.3362 2.00000 4 -26.3308 2.00000 5 -25.7336 2.00000 6 -25.6875 2.00000 7 -25.5335 2.00000 8 -25.4947 2.00000 9 -25.4050 2.00000 10 -25.2882 2.00000 11 -25.0950 2.00000 12 -25.0714 2.00000 13 -24.6993 2.00000 14 -24.6874 2.00000 15 -24.4820 2.00000 16 -24.4710 2.00000 17 -24.4706 2.00000 18 -24.4555 2.00000 19 -24.2447 2.00000 20 -24.2117 2.00000 21 -24.1591 2.00000 22 -24.0815 2.00000 23 -23.3425 2.00000 24 -23.3290 2.00000 25 -23.2308 2.00000 26 -23.2287 2.00000 27 -22.1980 2.00000 28 -22.1973 2.00000 29 -21.8918 2.00000 30 -21.8905 2.00000 31 -21.6393 2.00000 32 -21.6004 2.00000 33 -21.2862 2.00000 34 -21.2337 2.00000 35 -20.4032 2.00000 36 -20.3663 2.00000 37 -20.3388 2.00000 38 -20.3274 2.00000 39 -20.1138 2.00000 40 -20.0791 2.00000 41 -14.8373 2.00000 42 -14.6658 2.00000 43 -14.1779 2.00000 44 -14.1649 2.00000 45 -13.8903 2.00000 46 -13.8166 2.00000 47 -13.3661 2.00000 48 -13.2909 2.00000 49 -13.1167 2.00000 50 -13.0737 2.00000 51 -12.8186 2.00000 52 -12.7938 2.00000 53 -12.6005 2.00000 54 -12.5407 2.00000 55 -11.9903 2.00000 56 -11.9543 2.00000 57 -11.6283 2.00000 58 -11.5494 2.00000 59 -11.5356 2.00000 60 -11.3027 2.00000 61 -11.2783 2.00000 62 -11.2764 2.00000 63 -11.0293 2.00000 64 -10.9482 2.00000 65 -10.8456 2.00000 66 -10.8065 2.00000 67 -10.7793 2.00000 68 -10.6658 2.00000 69 -10.5690 2.00000 70 -10.5031 2.00000 71 -10.3182 2.00000 72 -10.2591 2.00000 73 -10.1406 2.00000 74 -10.1155 2.00000 75 -10.0782 2.00000 76 -10.0290 2.00000 77 -10.0016 2.00000 78 -9.9984 2.00000 79 -9.7576 2.00000 80 -9.7574 2.00000 81 -9.7203 2.00000 82 -9.6163 2.00000 83 -9.5645 2.00000 84 -9.4661 2.00000 85 -9.1479 2.00000 86 -8.9139 2.00000 87 -8.8359 2.00000 88 -8.7256 2.00000 89 -8.6011 2.00000 90 -8.5621 2.00000 91 -8.3932 2.00000 92 -8.3711 2.00000 93 -8.3380 2.00000 94 -8.3129 2.00000 95 -8.2436 2.00000 96 -8.1826 2.00000 97 -8.1388 2.00000 98 -8.1276 2.00000 99 -8.0853 2.00000 100 -8.0564 2.00000 101 -8.0403 2.00000 102 -7.9983 2.00000 103 -7.9702 2.00000 104 -7.8629 2.00000 105 -7.8450 2.00000 106 -7.7895 2.00000 107 -7.7849 2.00000 108 -7.7273 2.00000 109 -7.6802 2.00000 110 -7.5727 2.00000 111 -7.5422 2.00000 112 -7.5420 2.00000 113 -7.4976 2.00000 114 -7.4972 2.00000 115 -7.1145 2.00000 116 -7.0618 2.00000 117 -6.8445 2.00000 118 -6.8439 2.00000 119 -6.7700 2.00000 120 -6.7379 2.00000 121 -6.7296 2.00000 122 -6.6920 2.00000 123 -6.4525 2.00000 124 -6.4416 2.00000 125 -6.3778 2.00000 126 -6.3617 2.00000 127 -6.3120 2.00000 128 -6.2432 2.00000 129 -6.2168 2.00000 130 -6.1871 2.00000 131 -6.1229 2.00000 132 -6.0998 2.00000 133 -5.4505 2.00000 134 -5.4239 2.00000 135 -5.3415 2.00000 136 -5.2671 2.00000 137 -5.0657 2.00000 138 -5.0291 2.00000 139 -4.8761 2.00000 140 -4.8281 2.00000 141 -4.5468 2.00000 142 -4.5399 2.00000 143 -4.4069 2.00000 144 -4.3401 2.00000 145 -4.3064 2.00000 146 -4.2764 2.00000 147 -3.9804 2.00000 148 -3.9744 2.00000 149 -3.8232 2.00000 150 -3.8037 2.00000 151 -3.7398 2.00000 152 -3.7379 2.00000 153 -3.5263 2.00000 154 -3.4684 2.00000 155 -2.4713 2.00000 156 -2.4456 2.00000 157 -2.2575 2.00000 158 -2.2061 2.00000 159 -1.9866 2.00000 160 -1.9755 2.00000 161 -1.1180 0.00000 162 -0.4018 0.00000 163 0.3543 0.00000 164 0.5508 0.00000 165 0.7227 0.00000 166 1.2417 0.00000 167 1.4530 0.00000 168 1.6882 0.00000 169 1.8544 0.00000 170 1.8835 0.00000 171 2.1730 0.00000 172 2.3455 0.00000 173 2.4617 0.00000 174 2.4856 0.00000 175 2.5723 0.00000 176 2.7012 0.00000 177 2.8375 0.00000 178 2.8759 0.00000 179 3.0456 0.00000 180 3.0756 0.00000 181 3.1014 0.00000 182 3.1586 0.00000 183 3.3014 0.00000 184 3.3687 0.00000 185 3.3955 0.00000 186 3.4627 0.00000 187 3.5210 0.00000 188 3.5783 0.00000 189 3.7786 0.00000 190 3.8424 0.00000 191 3.9360 0.00000 192 3.9954 0.00000 193 4.2131 0.00000 194 4.2636 0.00000 195 4.3289 0.00000 196 4.3600 0.00000 197 4.3744 0.00000 198 4.5088 0.00000 199 4.5982 0.00000 200 4.6279 0.00000 201 4.7601 0.00000 202 4.7902 0.00000 203 4.8713 0.00000 204 5.0058 0.00000 205 5.0393 0.00000 206 5.0901 0.00000 207 5.1253 0.00000 208 5.2344 0.00000 209 5.2642 0.00000 210 5.3659 0.00000 211 5.4125 0.00000 212 5.4217 0.00000 213 5.5574 0.00000 214 5.5734 0.00000 215 5.6483 0.00000 216 5.6711 0.00000 217 5.7324 0.00000 218 5.7650 0.00000 219 5.8026 0.00000 220 5.8160 0.00000 221 5.8878 0.00000 222 5.9151 0.00000 223 6.0198 0.00000 224 6.0375 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5521 2.00000 2 -28.5521 2.00000 3 -26.3339 2.00000 4 -26.3339 2.00000 5 -25.6994 2.00000 6 -25.6994 2.00000 7 -25.5729 2.00000 8 -25.5729 2.00000 9 -25.2538 2.00000 10 -25.2538 2.00000 11 -25.1134 2.00000 12 -25.1134 2.00000 13 -24.6420 2.00000 14 -24.6420 2.00000 15 -24.4774 2.00000 16 -24.4774 2.00000 17 -24.4067 2.00000 18 -24.4067 2.00000 19 -24.3538 2.00000 20 -24.3538 2.00000 21 -24.1258 2.00000 22 -24.1258 2.00000 23 -23.3337 2.00000 24 -23.3337 2.00000 25 -23.2311 2.00000 26 -23.2311 2.00000 27 -22.2013 2.00000 28 -22.2013 2.00000 29 -21.8552 2.00000 30 -21.8552 2.00000 31 -21.6479 2.00000 32 -21.6479 2.00000 33 -21.2708 2.00000 34 -21.2708 2.00000 35 -20.3864 2.00000 36 -20.3864 2.00000 37 -20.3186 2.00000 38 -20.3186 2.00000 39 -20.1021 2.00000 40 -20.1021 2.00000 41 -14.7223 2.00000 42 -14.7223 2.00000 43 -14.1705 2.00000 44 -14.1705 2.00000 45 -13.6544 2.00000 46 -13.6544 2.00000 47 -13.4804 2.00000 48 -13.4804 2.00000 49 -12.9399 2.00000 50 -12.9399 2.00000 51 -12.8319 2.00000 52 -12.8319 2.00000 53 -12.6691 2.00000 54 -12.6691 2.00000 55 -11.9312 2.00000 56 -11.9312 2.00000 57 -11.6923 2.00000 58 -11.6923 2.00000 59 -11.5136 2.00000 60 -11.5136 2.00000 61 -11.3045 2.00000 62 -11.3045 2.00000 63 -10.9891 2.00000 64 -10.9891 2.00000 65 -10.8216 2.00000 66 -10.8216 2.00000 67 -10.7686 2.00000 68 -10.7686 2.00000 69 -10.5719 2.00000 70 -10.5719 2.00000 71 -10.3385 2.00000 72 -10.3385 2.00000 73 -10.1277 2.00000 74 -10.1277 2.00000 75 -10.0502 2.00000 76 -10.0502 2.00000 77 -9.8640 2.00000 78 -9.8640 2.00000 79 -9.7574 2.00000 80 -9.7574 2.00000 81 -9.7018 2.00000 82 -9.7018 2.00000 83 -9.5907 2.00000 84 -9.5907 2.00000 85 -9.0101 2.00000 86 -9.0101 2.00000 87 -8.7197 2.00000 88 -8.7197 2.00000 89 -8.5281 2.00000 90 -8.5281 2.00000 91 -8.4723 2.00000 92 -8.4723 2.00000 93 -8.3340 2.00000 94 -8.3340 2.00000 95 -8.1971 2.00000 96 -8.1971 2.00000 97 -8.1423 2.00000 98 -8.1423 2.00000 99 -8.0448 2.00000 100 -8.0448 2.00000 101 -7.9903 2.00000 102 -7.9903 2.00000 103 -7.8770 2.00000 104 -7.8770 2.00000 105 -7.7920 2.00000 106 -7.7920 2.00000 107 -7.7543 2.00000 108 -7.7543 2.00000 109 -7.6060 2.00000 110 -7.6060 2.00000 111 -7.5259 2.00000 112 -7.5259 2.00000 113 -7.4955 2.00000 114 -7.4955 2.00000 115 -7.1271 2.00000 116 -7.1271 2.00000 117 -6.8961 2.00000 118 -6.8961 2.00000 119 -6.7329 2.00000 120 -6.7329 2.00000 121 -6.7179 2.00000 122 -6.7179 2.00000 123 -6.4699 2.00000 124 -6.4699 2.00000 125 -6.3441 2.00000 126 -6.3441 2.00000 127 -6.2475 2.00000 128 -6.2475 2.00000 129 -6.1905 2.00000 130 -6.1905 2.00000 131 -6.0467 2.00000 132 -6.0467 2.00000 133 -5.3785 2.00000 134 -5.3785 2.00000 135 -5.3110 2.00000 136 -5.3110 2.00000 137 -5.0734 2.00000 138 -5.0734 2.00000 139 -4.8370 2.00000 140 -4.8370 2.00000 141 -4.5276 2.00000 142 -4.5276 2.00000 143 -4.3647 2.00000 144 -4.3647 2.00000 145 -4.3013 2.00000 146 -4.3013 2.00000 147 -3.9690 2.00000 148 -3.9690 2.00000 149 -3.8070 2.00000 150 -3.8070 2.00000 151 -3.7583 2.00000 152 -3.7583 2.00000 153 -3.5011 2.00000 154 -3.5011 2.00000 155 -2.4631 2.00000 156 -2.4631 2.00000 157 -2.2342 2.00000 158 -2.2342 2.00000 159 -1.9789 2.00000 160 -1.9789 2.00000 161 -1.0373 0.00000 162 -1.0373 0.00000 163 0.4116 0.00000 164 0.4116 0.00000 165 1.2489 0.00000 166 1.2489 0.00000 167 1.5860 0.00000 168 1.5860 0.00000 169 1.9698 0.00000 170 1.9698 0.00000 171 2.1923 0.00000 172 2.1923 0.00000 173 2.5043 0.00000 174 2.5043 0.00000 175 2.6436 0.00000 176 2.6436 0.00000 177 2.8813 0.00000 178 2.8813 0.00000 179 2.9720 0.00000 180 2.9720 0.00000 181 3.0989 0.00000 182 3.0989 0.00000 183 3.2085 0.00000 184 3.2085 0.00000 185 3.4683 0.00000 186 3.4683 0.00000 187 3.5725 0.00000 188 3.5725 0.00000 189 3.6602 0.00000 190 3.6602 0.00000 191 3.8952 0.00000 192 3.8952 0.00000 193 4.2658 0.00000 194 4.2658 0.00000 195 4.3575 0.00000 196 4.3575 0.00000 197 4.4815 0.00000 198 4.4815 0.00000 199 4.6139 0.00000 200 4.6139 0.00000 201 4.8178 0.00000 202 4.8178 0.00000 203 4.9180 0.00000 204 4.9180 0.00000 205 4.9900 0.00000 206 4.9900 0.00000 207 5.2092 0.00000 208 5.2092 0.00000 209 5.2630 0.00000 210 5.2630 0.00000 211 5.4533 0.00000 212 5.4533 0.00000 213 5.5026 0.00000 214 5.5026 0.00000 215 5.6012 0.00000 216 5.6012 0.00000 217 5.7383 0.00000 218 5.7383 0.00000 219 5.8694 0.00000 220 5.8694 0.00000 221 5.9197 0.00000 222 5.9197 0.00000 223 6.0016 0.00000 224 6.0016 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5501 2.00000 2 -28.5499 2.00000 3 -26.3346 2.00000 4 -26.3322 2.00000 5 -25.6941 2.00000 6 -25.6788 2.00000 7 -25.5996 2.00000 8 -25.5863 2.00000 9 -25.2478 2.00000 10 -25.2331 2.00000 11 -25.1342 2.00000 12 -25.1298 2.00000 13 -24.7056 2.00000 14 -24.7001 2.00000 15 -24.4774 2.00000 16 -24.4758 2.00000 17 -24.4677 2.00000 18 -24.4527 2.00000 19 -24.2318 2.00000 20 -24.2291 2.00000 21 -24.1149 2.00000 22 -24.1133 2.00000 23 -23.3419 2.00000 24 -23.3290 2.00000 25 -23.2304 2.00000 26 -23.2300 2.00000 27 -22.1989 2.00000 28 -22.1965 2.00000 29 -21.9006 2.00000 30 -21.8870 2.00000 31 -21.6299 2.00000 32 -21.5982 2.00000 33 -21.2897 2.00000 34 -21.2362 2.00000 35 -20.4046 2.00000 36 -20.3691 2.00000 37 -20.3344 2.00000 38 -20.3281 2.00000 39 -20.1185 2.00000 40 -20.0739 2.00000 41 -14.7832 2.00000 42 -14.7551 2.00000 43 -14.1775 2.00000 44 -14.1634 2.00000 45 -13.7627 2.00000 46 -13.7591 2.00000 47 -13.4439 2.00000 48 -13.3967 2.00000 49 -13.1199 2.00000 50 -13.0822 2.00000 51 -12.8400 2.00000 52 -12.7961 2.00000 53 -12.5746 2.00000 54 -12.5738 2.00000 55 -11.8834 2.00000 56 -11.8017 2.00000 57 -11.7116 2.00000 58 -11.6894 2.00000 59 -11.4832 2.00000 60 -11.3421 2.00000 61 -11.3333 2.00000 62 -11.1818 2.00000 63 -11.0203 2.00000 64 -10.9493 2.00000 65 -10.8507 2.00000 66 -10.8381 2.00000 67 -10.7911 2.00000 68 -10.6888 2.00000 69 -10.6110 2.00000 70 -10.4351 2.00000 71 -10.2908 2.00000 72 -10.2425 2.00000 73 -10.1216 2.00000 74 -10.1202 2.00000 75 -10.0707 2.00000 76 -10.0192 2.00000 77 -10.0094 2.00000 78 -9.9836 2.00000 79 -9.7293 2.00000 80 -9.7150 2.00000 81 -9.7087 2.00000 82 -9.6910 2.00000 83 -9.5507 2.00000 84 -9.5421 2.00000 85 -9.0953 2.00000 86 -9.0458 2.00000 87 -8.7686 2.00000 88 -8.7642 2.00000 89 -8.6418 2.00000 90 -8.5698 2.00000 91 -8.3939 2.00000 92 -8.3651 2.00000 93 -8.3185 2.00000 94 -8.3094 2.00000 95 -8.2168 2.00000 96 -8.2079 2.00000 97 -8.1400 2.00000 98 -8.1322 2.00000 99 -8.1209 2.00000 100 -8.0827 2.00000 101 -8.0159 2.00000 102 -7.9991 2.00000 103 -7.9066 2.00000 104 -7.8780 2.00000 105 -7.8029 2.00000 106 -7.7900 2.00000 107 -7.6977 2.00000 108 -7.6821 2.00000 109 -7.6325 2.00000 110 -7.6041 2.00000 111 -7.5847 2.00000 112 -7.5142 2.00000 113 -7.4977 2.00000 114 -7.4582 2.00000 115 -7.2114 2.00000 116 -7.0670 2.00000 117 -7.0058 2.00000 118 -6.7897 2.00000 119 -6.7719 2.00000 120 -6.7410 2.00000 121 -6.7244 2.00000 122 -6.6618 2.00000 123 -6.4922 2.00000 124 -6.4128 2.00000 125 -6.3928 2.00000 126 -6.3127 2.00000 127 -6.3071 2.00000 128 -6.2558 2.00000 129 -6.2165 2.00000 130 -6.2068 2.00000 131 -6.1076 2.00000 132 -6.1064 2.00000 133 -5.4802 2.00000 134 -5.3915 2.00000 135 -5.3281 2.00000 136 -5.2473 2.00000 137 -5.0605 2.00000 138 -5.0239 2.00000 139 -4.8876 2.00000 140 -4.8546 2.00000 141 -4.5713 2.00000 142 -4.4733 2.00000 143 -4.4373 2.00000 144 -4.3616 2.00000 145 -4.2900 2.00000 146 -4.2739 2.00000 147 -3.9752 2.00000 148 -3.9691 2.00000 149 -3.8540 2.00000 150 -3.7813 2.00000 151 -3.7540 2.00000 152 -3.7462 2.00000 153 -3.5073 2.00000 154 -3.4708 2.00000 155 -2.4813 2.00000 156 -2.4437 2.00000 157 -2.2689 2.00000 158 -2.1900 2.00000 159 -1.9896 2.00000 160 -1.9681 2.00000 161 -0.8166 0.00000 162 -0.7275 0.00000 163 0.2802 0.00000 164 0.3113 0.00000 165 1.0106 0.00000 166 1.0527 0.00000 167 1.5255 0.00000 168 1.7066 0.00000 169 2.0553 0.00000 170 2.0973 0.00000 171 2.2724 0.00000 172 2.2874 0.00000 173 2.4273 0.00000 174 2.5614 0.00000 175 2.6810 0.00000 176 2.6988 0.00000 177 2.7942 0.00000 178 2.9130 0.00000 179 3.0311 0.00000 180 3.1048 0.00000 181 3.1166 0.00000 182 3.1500 0.00000 183 3.2590 0.00000 184 3.2693 0.00000 185 3.3380 0.00000 186 3.4592 0.00000 187 3.5394 0.00000 188 3.5727 0.00000 189 3.6665 0.00000 190 3.6935 0.00000 191 3.9269 0.00000 192 3.9432 0.00000 193 4.1497 0.00000 194 4.1514 0.00000 195 4.2982 0.00000 196 4.3982 0.00000 197 4.5089 0.00000 198 4.5215 0.00000 199 4.6634 0.00000 200 4.6692 0.00000 201 4.7870 0.00000 202 4.8297 0.00000 203 4.8409 0.00000 204 4.9524 0.00000 205 4.9538 0.00000 206 4.9949 0.00000 207 5.0675 0.00000 208 5.1697 0.00000 209 5.2062 0.00000 210 5.3287 0.00000 211 5.4030 0.00000 212 5.4603 0.00000 213 5.5691 0.00000 214 5.5972 0.00000 215 5.6394 0.00000 216 5.6395 0.00000 217 5.6758 0.00000 218 5.7002 0.00000 219 5.7578 0.00000 220 5.8350 0.00000 221 5.8543 0.00000 222 5.9029 0.00000 223 5.9250 0.00000 224 5.9800 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.974 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288972 Edisp (eV): -5.34607 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79484.28612 79913.09899-86437.77920 -389.84509 371.86563 331.02572 Hartree 84269.05506 84598.10711-78662.08017 -207.86437 179.01910 194.76308 E(xc) -1470.80094 -1470.12126 -1473.68209 -0.93371 1.01777 0.89942 Local ************************160737.17835 564.19104 -511.96579 -498.80418 n-local -843.22920 -834.95682 -857.24487 -2.44728 0.61746 0.99731 augment 207.65918 208.36548 219.77097 2.13903 -2.52845 -1.63519 Kinetic 6077.24283 6073.36505 6263.99503 35.14800 -37.51966 -27.88096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78731 -6.63253 -5.92879 0.10941 -0.07507 -0.00805 ------------------------------------------------------------------------------------- Total 3.57084 0.53485 -3.03212 0.49702 0.43099 -0.64286 in kB 3.08236 0.46169 -2.61733 0.42903 0.37203 -0.55492 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.363E+01 0.370E+00 0.147E+03 -.287E+01 -.347E-01 -.148E+03 -.767E+00 -.348E+00 0.140E+01 -.182E-04 0.202E-04 0.517E-03 0.363E+01 0.370E+00 0.147E+03 -.287E+01 -.347E-01 -.148E+03 -.767E+00 -.348E+00 0.140E+01 -.182E-04 0.202E-04 0.517E-03 -.123E+01 0.972E+00 -.282E+03 0.102E+01 -.160E+01 0.281E+03 0.208E+00 0.647E+00 0.111E+01 -.149E-03 0.780E-04 -.905E-03 -.123E+01 0.972E+00 -.282E+03 0.102E+01 -.160E+01 0.281E+03 0.208E+00 0.647E+00 0.111E+01 -.149E-03 0.780E-04 -.905E-03 -.657E+01 -.488E+01 -.293E+03 0.545E+01 0.646E+01 0.287E+03 0.110E+01 -.160E+01 0.586E+01 0.872E-03 0.655E-03 -.175E-03 0.390E+01 0.357E+01 0.995E+03 -.509E+01 -.643E+01 -.100E+04 0.116E+01 0.284E+01 0.594E+01 -.121E-02 -.525E-03 -.151E-03 -.657E+01 -.488E+01 -.293E+03 0.545E+01 0.646E+01 0.287E+03 0.110E+01 -.160E+01 0.586E+01 0.872E-03 0.655E-03 -.175E-03 0.390E+01 0.357E+01 0.995E+03 -.509E+01 -.643E+01 -.100E+04 0.116E+01 0.284E+01 0.594E+01 -.121E-02 -.525E-03 -.151E-03 -.187E+03 0.114E+03 -.188E+03 0.222E+03 -.136E+03 0.179E+03 -.357E+02 0.223E+02 0.948E+01 -.481E-03 0.106E-02 0.997E-03 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.197E+02 0.137E-02 -.111E-02 -.111E-04 -.187E+03 0.114E+03 -.188E+03 0.222E+03 -.136E+03 0.179E+03 -.357E+02 0.223E+02 0.948E+01 -.481E-03 0.106E-02 0.997E-03 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.197E+02 0.137E-02 -.111E-02 -.111E-04 -.890E+01 -.847E+02 -.871E+03 0.101E+02 0.950E+02 0.902E+03 -.120E+01 -.102E+02 -.307E+02 0.621E-03 -.185E-03 -.249E-02 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.278E+03 -.128E+04 -.374E+01 0.424E+02 0.324E+02 0.144E-02 0.735E-03 0.285E-02 -.890E+01 -.847E+02 -.871E+03 0.101E+02 0.950E+02 0.902E+03 -.120E+01 -.102E+02 -.307E+02 0.621E-03 -.185E-03 -.249E-02 -.188E+02 0.235E+03 0.125E+04 0.225E+02 -.278E+03 -.128E+04 -.374E+01 0.424E+02 0.324E+02 0.144E-02 0.735E-03 0.285E-02 -.105E+01 -.207E+03 0.239E+02 0.815E+00 0.249E+03 -.537E+02 0.227E+00 -.415E+02 0.299E+02 0.155E-02 -.162E-02 0.181E-02 0.628E+02 0.999E+02 0.477E+03 -.680E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.296E+02 0.109E-02 0.319E-03 0.379E-03 -.105E+01 -.207E+03 0.239E+02 0.815E+00 0.249E+03 -.537E+02 0.227E+00 -.415E+02 0.299E+02 0.155E-02 -.162E-02 0.181E-02 0.628E+02 0.999E+02 0.477E+03 -.680E+02 -.113E+03 -.448E+03 0.524E+01 0.134E+02 -.296E+02 0.109E-02 0.319E-03 0.379E-03 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.261E+02 0.934E+01 -.103E-02 -.138E-02 -.691E-03 -.233E+03 -.107E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.722E+01 0.200E-02 0.431E-03 0.162E-02 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.261E+02 0.934E+01 -.103E-02 -.138E-02 -.691E-03 -.233E+03 -.107E+03 0.104E+04 0.267E+03 0.128E+03 -.105E+04 -.340E+02 -.203E+02 0.722E+01 0.200E-02 0.431E-03 0.162E-02 -.113E+02 -.169E+02 0.201E+03 -.856E+00 0.108E+02 -.237E+03 0.122E+02 0.617E+01 0.362E+02 0.142E-02 -.563E-03 0.828E-03 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.399E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.201E-02 -.184E-02 0.590E-03 -.113E+02 -.169E+02 0.201E+03 -.856E+00 0.108E+02 -.237E+03 0.122E+02 0.617E+01 0.362E+02 0.142E-02 -.563E-03 0.828E-03 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.399E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.201E-02 -.184E-02 0.590E-03 -.329E+02 0.408E+02 0.940E+02 0.679E+02 -.530E+02 -.734E+02 -.350E+02 0.122E+02 -.206E+02 0.123E-02 -.353E-02 0.156E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.742E+03 0.241E+02 -.861E+01 -.968E+01 0.622E-03 0.110E-02 0.911E-03 -.329E+02 0.408E+02 0.940E+02 0.679E+02 -.530E+02 -.734E+02 -.350E+02 0.122E+02 -.206E+02 0.123E-02 -.353E-02 0.156E-02 0.474E+02 -.546E+02 0.751E+03 -.715E+02 0.632E+02 -.742E+03 0.241E+02 -.861E+01 -.968E+01 0.622E-03 0.110E-02 0.911E-03 0.532E+02 -.289E+02 0.178E+03 -.746E+02 0.394E+02 -.148E+03 0.214E+02 -.106E+02 -.296E+02 0.276E-02 0.133E-02 0.207E-02 -.565E+02 -.117E+02 0.511E+03 0.421E+02 -.157E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.172E-02 0.322E-03 0.266E-02 0.532E+02 -.289E+02 0.178E+03 -.746E+02 0.394E+02 -.148E+03 0.214E+02 -.106E+02 -.296E+02 0.276E-02 0.133E-02 0.207E-02 -.565E+02 -.117E+02 0.511E+03 0.421E+02 -.157E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.172E-02 0.322E-03 0.266E-02 0.186E+01 -.614E+01 -.767E+03 -.196E+02 0.785E+01 0.795E+03 0.178E+02 -.169E+01 -.279E+02 -.260E-02 0.200E-02 -.100E-02 0.366E+02 0.401E+01 -.109E+04 -.575E+02 0.117E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.183E-02 -.211E-02 -.420E-02 0.186E+01 -.614E+01 -.767E+03 -.196E+02 0.785E+01 0.795E+03 0.178E+02 -.169E+01 -.279E+02 -.260E-02 0.200E-02 -.100E-02 0.366E+02 0.401E+01 -.109E+04 -.575E+02 0.117E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.183E-02 -.211E-02 -.420E-02 0.125E+01 -.551E-01 -.776E+03 0.159E+02 0.274E+01 0.802E+03 -.172E+02 -.267E+01 -.265E+02 -.149E-02 0.117E-02 -.362E-02 -.344E+02 0.949E+01 -.108E+04 0.559E+02 0.835E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.181E-02 0.890E-03 -.242E-02 0.125E+01 -.551E-01 -.776E+03 0.159E+02 0.274E+01 0.802E+03 -.172E+02 -.267E+01 -.265E+02 -.149E-02 0.117E-02 -.362E-02 -.344E+02 0.949E+01 -.108E+04 0.559E+02 0.835E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.181E-02 0.890E-03 -.242E-02 -.385E+02 -.197E+02 -.111E+04 0.691E+02 0.164E+02 0.108E+04 -.306E+02 0.328E+01 0.287E+02 -.545E-02 0.392E-02 -.599E-02 0.416E+01 -.703E+01 -.397E+03 -.283E+01 0.218E+02 0.422E+03 -.134E+01 -.148E+02 -.251E+02 -.113E-02 -.371E-03 -.599E-03 -.385E+02 -.197E+02 -.111E+04 0.691E+02 0.164E+02 0.108E+04 -.306E+02 0.328E+01 0.287E+02 -.545E-02 0.392E-02 -.599E-02 0.416E+01 -.703E+01 -.397E+03 -.283E+01 0.218E+02 0.422E+03 -.134E+01 -.148E+02 -.251E+02 -.113E-02 -.371E-03 -.599E-03 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 0.122E-04 0.619E-04 0.215E-03 0.201E+01 0.129E+02 0.174E+03 -.214E+00 -.158E+02 -.178E+03 -.178E+01 0.292E+01 0.446E+01 0.413E-04 -.137E-03 -.999E-05 0.132E+02 -.533E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 0.122E-04 0.619E-04 0.215E-03 0.201E+01 0.129E+02 0.174E+03 -.214E+00 -.158E+02 -.178E+03 -.178E+01 0.292E+01 0.446E+01 0.413E-04 -.137E-03 -.999E-05 -.477E+02 0.290E+02 -.786E+01 0.537E+02 -.333E+02 0.115E+02 -.599E+01 0.431E+01 -.363E+01 0.156E-04 -.197E-04 0.129E-03 0.417E+02 -.242E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.541E+01 -.511E+01 0.252E+01 -.154E-03 0.990E-04 0.466E-04 -.477E+02 0.290E+02 -.786E+01 0.537E+02 -.333E+02 0.115E+02 -.599E+01 0.431E+01 -.363E+01 0.156E-04 -.197E-04 0.129E-03 0.417E+02 -.242E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.541E+01 -.511E+01 0.252E+01 -.154E-03 0.990E-04 0.466E-04 0.567E+02 0.482E+02 0.631E+02 -.626E+02 -.529E+02 -.665E+02 0.593E+01 0.471E+01 0.343E+01 0.152E-03 -.652E-04 0.388E-03 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.537E+00 -.527E-04 0.411E-04 0.140E-03 0.567E+02 0.482E+02 0.631E+02 -.626E+02 -.529E+02 -.665E+02 0.593E+01 0.471E+01 0.343E+01 0.152E-03 -.652E-04 0.388E-03 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.537E+00 -.527E-04 0.411E-04 0.140E-03 0.257E+02 -.606E+02 0.204E+02 -.286E+02 0.682E+02 -.207E+02 0.281E+01 -.754E+01 0.360E+00 -.781E-06 -.824E-04 0.290E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.757E+00 0.566E+01 0.463E+01 -.192E-04 0.792E-04 0.960E-04 0.257E+02 -.606E+02 0.204E+02 -.286E+02 0.682E+02 -.207E+02 0.281E+01 -.754E+01 0.360E+00 -.781E-06 -.824E-04 0.290E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.757E+00 0.566E+01 0.463E+01 -.192E-04 0.792E-04 0.960E-04 -.695E+02 -.162E+02 0.704E+02 0.770E+02 0.171E+02 -.731E+02 -.746E+01 -.924E+00 0.272E+01 -.199E-04 0.109E-03 0.307E-03 -.569E+00 -.304E+01 0.159E+03 -.259E+01 0.358E+01 -.164E+03 0.317E+01 -.537E+00 0.456E+01 0.113E-03 0.116E-04 0.323E-03 -.695E+02 -.162E+02 0.704E+02 0.770E+02 0.171E+02 -.731E+02 -.746E+01 -.924E+00 0.272E+01 -.199E-04 0.109E-03 0.307E-03 -.569E+00 -.304E+01 0.159E+03 -.259E+01 0.358E+01 -.164E+03 0.317E+01 -.537E+00 0.456E+01 0.113E-03 0.116E-04 0.323E-03 0.290E+02 0.271E+02 0.814E+02 -.311E+02 -.310E+02 -.852E+02 0.211E+01 0.388E+01 0.374E+01 -.997E-04 -.215E-04 0.150E-03 -.608E+02 -.341E+02 0.113E+03 0.676E+02 0.380E+02 -.115E+03 -.688E+01 -.388E+01 0.162E+01 -.173E-03 -.973E-04 0.312E-03 0.290E+02 0.271E+02 0.814E+02 -.311E+02 -.310E+02 -.852E+02 0.211E+01 0.388E+01 0.374E+01 -.997E-04 -.215E-04 0.150E-03 -.608E+02 -.341E+02 0.113E+03 0.676E+02 0.380E+02 -.115E+03 -.688E+01 -.388E+01 0.162E+01 -.173E-03 -.973E-04 0.312E-03 0.224E+01 -.209E+02 -.421E+02 -.336E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.564E+01 -.659E-04 -.428E-06 0.315E-05 0.171E+02 0.613E+02 -.145E+03 -.174E+02 -.685E+02 0.142E+03 0.362E+00 0.708E+01 0.274E+01 0.608E-04 -.141E-03 -.457E-03 0.224E+01 -.209E+02 -.421E+02 -.336E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.564E+01 -.659E-04 -.428E-06 0.315E-05 0.171E+02 0.613E+02 -.145E+03 -.174E+02 -.685E+02 0.142E+03 0.362E+00 0.708E+01 0.274E+01 0.608E-04 -.141E-03 -.457E-03 -.488E+02 0.140E+02 -.107E+03 0.550E+02 -.180E+02 0.105E+03 -.618E+01 0.400E+01 0.135E+01 0.451E-04 0.774E-04 -.328E-03 -.508E+02 -.208E+02 -.150E+03 0.571E+02 0.233E+02 0.147E+03 -.634E+01 -.252E+01 0.305E+01 0.222E-03 -.104E-03 -.533E-03 -.488E+02 0.140E+02 -.107E+03 0.550E+02 -.180E+02 0.105E+03 -.618E+01 0.400E+01 0.135E+01 0.451E-04 0.774E-04 -.328E-03 -.508E+02 -.208E+02 -.150E+03 0.571E+02 0.233E+02 0.147E+03 -.634E+01 -.252E+01 0.305E+01 0.222E-03 -.104E-03 -.533E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.484E-04 -.110E-04 -.324E-03 0.511E+02 -.172E+02 -.147E+03 -.575E+02 0.195E+02 0.144E+03 0.645E+01 -.230E+01 0.322E+01 -.326E-04 0.256E-04 -.420E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.484E-04 -.110E-04 -.324E-03 0.511E+02 -.172E+02 -.147E+03 -.575E+02 0.195E+02 0.144E+03 0.645E+01 -.230E+01 0.322E+01 -.326E-04 0.256E-04 -.420E-03 -.271E+01 -.143E+02 -.453E+02 0.380E+01 0.181E+02 0.400E+02 -.110E+01 -.381E+01 0.532E+01 -.339E-04 -.403E-04 -.154E-03 -.140E+02 0.662E+02 -.155E+03 0.141E+02 -.738E+02 0.153E+03 -.164E+00 0.750E+01 0.203E+01 -.115E-03 -.231E-04 -.510E-03 -.271E+01 -.143E+02 -.453E+02 0.380E+01 0.181E+02 0.400E+02 -.110E+01 -.381E+01 0.532E+01 -.339E-04 -.403E-04 -.154E-03 -.140E+02 0.662E+02 -.155E+03 0.141E+02 -.738E+02 0.153E+03 -.164E+00 0.750E+01 0.203E+01 -.115E-03 -.231E-04 -.510E-03 0.483E+02 -.658E+02 -.200E+03 -.533E+02 0.725E+02 0.200E+03 0.501E+01 -.669E+01 -.870E+00 -.118E-03 -.996E-04 -.716E-03 0.389E+02 0.109E+02 -.337E+01 -.455E+02 -.125E+02 -.737E+00 0.666E+01 0.156E+01 0.407E+01 -.297E-04 0.235E-04 0.154E-04 0.483E+02 -.658E+02 -.200E+03 -.533E+02 0.725E+02 0.200E+03 0.501E+01 -.669E+01 -.870E+00 -.118E-03 -.996E-04 -.716E-03 0.389E+02 0.109E+02 -.337E+01 -.455E+02 -.125E+02 -.737E+00 0.666E+01 0.156E+01 0.407E+01 -.297E-04 0.235E-04 0.154E-04 0.108E+02 0.491E+02 -.249E+03 -.119E+02 -.544E+02 0.256E+03 0.110E+01 0.529E+01 -.651E+01 -.736E-04 -.130E-03 -.519E-03 -.334E+02 0.210E+02 -.535E+01 0.397E+02 -.236E+02 0.137E+01 -.633E+01 0.259E+01 0.394E+01 -.372E-04 -.250E-04 -.425E-05 0.108E+02 0.491E+02 -.249E+03 -.119E+02 -.544E+02 0.256E+03 0.110E+01 0.529E+01 -.651E+01 -.736E-04 -.130E-03 -.519E-03 -.334E+02 0.210E+02 -.535E+01 0.397E+02 -.236E+02 0.137E+01 -.633E+01 0.259E+01 0.394E+01 -.372E-04 -.250E-04 -.425E-05 ----------------------------------------------------------------------------------------------- 0.766E+01 0.237E+02 0.154E+03 -.256E-12 -.494E-12 -.355E-12 -.766E+01 -.237E+02 -.154E+03 0.219E-02 0.693E-03 -.140E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13997 -0.16286 15.14839 -0.001605 -0.000605 -0.005396 3.46527 4.78743 15.14839 -0.001605 -0.000605 -0.005396 6.88518 9.13965 21.21712 -0.006271 0.011505 0.008671 3.27995 4.18936 21.21712 -0.006271 0.011505 0.008671 3.21019 8.19897 19.00792 -0.008772 -0.028633 -0.028216 3.92141 1.49458 12.66188 -0.026648 -0.028725 0.015275 6.81542 3.24868 19.00792 -0.008772 -0.028633 -0.028216 0.31618 6.44487 12.66188 -0.026648 -0.028725 0.015275 0.84338 2.44650 18.80144 -0.026666 0.008173 0.011139 6.42732 7.36896 12.31359 0.002302 -0.006418 -0.015295 4.44861 7.39680 18.80144 -0.026666 0.008173 0.011139 2.82209 2.41867 12.31359 0.002302 -0.006418 -0.015295 3.26723 8.72079 20.49028 0.003773 0.008560 -0.001095 4.02783 0.32466 11.82408 -0.001552 0.001501 0.008750 6.87247 3.77050 20.49028 0.003773 0.008560 -0.001095 0.42259 5.27495 11.82408 -0.001552 0.001501 0.008750 3.12504 9.36761 18.16041 0.001940 -0.013323 0.015826 3.65868 0.99411 14.13437 -0.003591 0.003496 -0.008374 6.73028 4.41731 18.16041 0.001940 -0.013323 0.015826 0.05345 5.94440 14.13437 -0.003591 0.003496 -0.008374 2.03403 7.30300 18.90454 0.030905 0.008619 0.003110 5.21613 2.27225 12.74253 0.028368 0.021201 0.006459 5.63927 2.35270 18.90454 0.030905 0.008619 0.003110 1.61089 7.22254 12.74253 0.028368 0.021201 0.006459 1.18325 0.62907 16.57545 0.001130 0.002194 0.008331 5.50611 8.74982 14.21123 0.000290 0.009784 0.061580 4.78848 5.57937 16.57545 0.001130 0.002194 0.008331 1.90087 3.79953 14.21123 0.000290 0.009784 0.061580 1.91179 5.07443 16.65573 -0.019644 -0.012518 -0.010891 4.95165 4.63671 13.85555 -0.011262 -0.002336 0.011347 5.51703 0.12414 16.65573 -0.019644 -0.012518 -0.010891 1.34641 9.58701 13.85555 -0.011262 -0.002336 0.011347 0.59310 7.73772 15.88935 -0.012057 0.011428 0.014461 6.75184 1.87248 14.70482 0.014702 0.000377 0.012674 4.19834 2.78742 15.88935 -0.012057 0.011428 0.014461 3.14661 6.82278 14.70482 0.014702 0.000377 0.012674 1.21834 0.57960 20.66605 0.019774 0.013834 -0.007950 1.17885 7.85959 21.98377 -0.006524 0.012343 0.004536 4.82358 5.52989 20.66605 0.019774 0.013834 -0.007950 4.78409 2.90930 21.98377 -0.006524 0.012343 0.004536 1.70612 5.50826 20.71433 -0.018067 0.005972 -0.019442 1.78065 2.92259 21.97193 0.020220 0.006395 0.008406 5.31135 0.55796 20.71433 -0.018067 0.005972 -0.019442 5.38589 7.87289 21.97193 0.020220 0.006395 0.008406 3.30234 5.16565 23.12807 -0.003462 0.012321 -0.006895 3.26228 3.39750 19.38030 -0.004629 -0.004624 0.003643 6.90758 0.21536 23.12807 -0.003462 0.012321 -0.006895 6.86752 8.34780 19.38030 -0.004629 -0.004624 0.003643 0.94037 1.35971 17.17108 0.008277 0.000384 -0.000657 5.84494 8.20829 13.38490 0.024993 -0.024778 -0.043616 4.54560 6.31000 17.17108 0.008277 0.000384 -0.000657 2.23970 3.25799 13.38490 0.024993 -0.024778 -0.043616 1.89024 0.12844 17.02857 0.004586 -0.000139 -0.012324 4.83096 9.39569 13.88605 -0.018581 0.019133 -0.018070 5.49548 5.07873 17.02857 0.004586 -0.000139 -0.012324 1.22573 4.44539 13.88605 -0.018581 0.019133 -0.018070 1.20314 4.53683 16.25120 0.008462 0.009529 -0.002773 5.81005 5.14679 13.92290 -0.001318 -0.017051 -0.008661 4.80838 9.48712 16.25120 0.008462 0.009529 -0.002773 2.20482 0.19650 13.92290 -0.001318 -0.017051 -0.008661 1.55359 5.99027 16.60089 -0.001175 0.009241 -0.000209 5.06981 3.86000 13.23566 0.011423 0.010398 0.009115 5.15883 1.03998 16.60089 -0.001175 0.009241 -0.000209 1.46458 8.81029 13.23566 0.011423 0.010398 0.009115 1.51250 7.84754 15.55089 0.017529 -0.004584 -0.000430 6.15784 1.98523 13.85157 -0.001805 0.002497 -0.008146 5.11773 2.89725 15.55089 0.017529 -0.004584 -0.000430 2.55261 6.93552 13.85157 -0.001805 0.002497 -0.008146 0.24415 7.03851 15.19702 0.006004 -0.010099 -0.003938 0.37779 2.34590 14.49676 0.008213 -0.000851 -0.003974 3.84939 2.08822 15.19702 0.006004 -0.010099 -0.003938 3.98303 7.29619 14.49676 0.008213 -0.000851 -0.003974 1.06887 1.17590 19.86759 -0.005227 -0.013730 0.010795 1.14028 6.93738 21.61260 -0.000243 -0.016034 -0.004190 4.67411 6.12619 19.86759 -0.005227 -0.013730 0.010795 4.74551 1.98708 21.61260 -0.000243 -0.016034 -0.004190 2.03855 0.04672 20.47302 -0.020187 0.011872 0.000492 2.02332 8.18556 21.56301 0.001728 -0.003156 -0.015383 5.64379 4.99701 20.47302 -0.020187 0.011872 0.000492 5.62856 3.23526 21.56301 0.001728 -0.003156 -0.015383 0.89371 4.96369 20.51164 0.015250 0.002767 0.003609 0.93504 3.21590 21.53679 -0.015750 0.005523 -0.000356 4.49895 0.01339 20.51164 0.015250 0.002767 0.003609 4.54027 8.16619 21.53679 -0.015750 0.005523 -0.000356 1.86744 6.09774 19.89768 0.003486 -0.016968 0.017376 1.79730 1.97025 21.69862 -0.008885 -0.000751 0.005054 5.47267 1.14744 19.89768 0.003486 -0.016968 0.017376 5.40254 6.92054 21.69862 -0.008885 -0.000751 0.005054 2.70783 5.92763 23.24887 -0.006887 0.006875 -0.006790 2.44189 3.19659 18.87216 0.009914 -0.000019 0.000284 6.31306 0.97734 23.24887 -0.006887 0.006875 -0.006790 6.04712 8.14689 18.87216 0.009914 -0.000019 0.000284 -0.45112 -0.37746 23.88458 -0.012668 -0.007158 -0.005511 0.44425 8.01833 18.88334 0.000207 -0.003424 -0.002351 3.15412 4.57283 23.88458 -0.012668 -0.007158 -0.005511 4.04948 3.06803 18.88334 0.000207 -0.003424 -0.002351 ----------------------------------------------------------------------------------- total drift: 0.000943 -0.002517 0.000317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8182900539 eV energy without entropy= -504.8182900539 energy(sigma->0) = -504.81829005 d Force = 0.8339029E-03[ 0.612E-03, 0.106E-02] d Energy = 0.8409123E-03-0.701E-05 d Force =-0.1246032E+02[-0.125E+02,-0.125E+02] d Ewald =-0.1246032E+02 0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000841 1 .order -0.000834 -0.001056 -0.000612 (g-gl).g = 0.433E-02 g.g = 0.449E-02 gl.gl = 0.350E-02 g(Force) = 0.449E-02 g(Stress)= 0.000E+00 ortho =-0.199E-05 gamma = 1.23926 trial = 0.23545 opt step = 0.55921 (harmonic = 0.55921) maximal distance =0.00549165 next E = -504.818704 (d E = -0.00125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1822688E-02 (-0.7515349E-01) number of electron 320.0000000 magnetization augmentation part 24.2869367 magnetization free energy = -0.499470390397E+03 energy without entropy= -0.499470390397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1544884E-02 (-0.1700433E-02) number of electron 320.0000000 magnetization augmentation part 24.2862399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 0.9825 free energy = -0.499471935281E+03 energy without entropy= -0.499471935281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9435770E-04 (-0.4119314E-04) number of electron 320.0000000 magnetization augmentation part 24.2870582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 0.9411 1.7353 free energy = -0.499471840923E+03 energy without entropy= -0.499471840923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2804150E-05 (-0.1970165E-04) number of electron 320.0000000 magnetization augmentation part 24.2870409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.2099 0.9754 0.9754 free energy = -0.499471838119E+03 energy without entropy= -0.499471838119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 413( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4784291E-05 (-0.3315005E-05) number of electron 320.0000000 magnetization augmentation part 24.2870409 magnetization free energy = -0.499471842903E+03 energy without entropy= -0.499471842903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6491 2 -41.6491 3 -44.6561 4 -44.6561 5-100.1155 6 -96.0707 7-100.1155 8 -96.0707 9 -79.8697 10 -75.7282 11 -79.8697 12 -75.7282 13 -80.2234 14 -75.3547 15 -80.2234 16 -75.3547 17 -79.4615 18 -76.1942 19 -79.4615 20 -76.1942 21 -79.7936 22 -75.9806 23 -79.7936 24 -75.9806 25 -78.5609 26 -77.1471 27 -78.5609 28 -77.1471 29 -78.5314 30 -76.6540 31 -78.5314 32 -76.6540 33 -77.5644 34 -77.3304 35 -77.5644 36 -77.3304 37 -80.7947 38 -80.7548 39 -80.7947 40 -80.7548 41 -80.7490 42 -80.6030 43 -80.7490 44 -80.6030 45 -81.6386 46 -79.9167 47 -81.6386 48 -79.9167 49 -42.5138 50 -39.4247 51 -42.5138 52 -39.4247 53 -42.3160 54 -40.6286 55 -42.3160 56 -40.6286 57 -42.3397 58 -39.8792 59 -42.3397 60 -39.8792 61 -42.0694 62 -39.7940 63 -42.0694 64 -39.7940 65 -41.4017 66 -39.6841 67 -41.4017 68 -39.6841 69 -40.0220 70 -41.0748 71 -40.0220 72 -41.0748 73 -43.7753 74 -44.1964 75 -43.7753 76 -44.1964 77 -44.1527 78 -44.1588 79 -44.1527 80 -44.1588 81 -44.0979 82 -44.0862 83 -44.0979 84 -44.0862 85 -43.5167 86 -44.0916 87 -43.5167 88 -44.0916 89 -45.4548 90 -43.3142 91 -45.4548 92 -43.3142 93 -45.4702 94 -43.2594 95 -45.4702 96 -43.2594 E-fermi : -1.7279 XC(G=0): -4.2321 alpha+bet : -3.1374 Fermi energy: -1.7279319635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5635 2.00000 2 -28.5454 2.00000 3 -26.3395 2.00000 4 -26.3288 2.00000 5 -25.7520 2.00000 6 -25.6554 2.00000 7 -25.5577 2.00000 8 -25.4753 2.00000 9 -25.4511 2.00000 10 -25.2166 2.00000 11 -25.1022 2.00000 12 -25.0519 2.00000 13 -24.6511 2.00000 14 -24.6437 2.00000 15 -24.4922 2.00000 16 -24.4702 2.00000 17 -24.4119 2.00000 18 -24.3967 2.00000 19 -24.3652 2.00000 20 -24.3496 2.00000 21 -24.1842 2.00000 22 -24.0807 2.00000 23 -23.3479 2.00000 24 -23.3208 2.00000 25 -23.2322 2.00000 26 -23.2276 2.00000 27 -22.2018 2.00000 28 -22.2010 2.00000 29 -21.8582 2.00000 30 -21.8533 2.00000 31 -21.6952 2.00000 32 -21.6157 2.00000 33 -21.3212 2.00000 34 -21.2119 2.00000 35 -20.4285 2.00000 36 -20.3669 2.00000 37 -20.3297 2.00000 38 -20.2992 2.00000 39 -20.1443 2.00000 40 -20.0711 2.00000 41 -14.8645 2.00000 42 -14.4813 2.00000 43 -14.1827 2.00000 44 -14.1582 2.00000 45 -13.8846 2.00000 46 -13.7660 2.00000 47 -13.5064 2.00000 48 -13.1781 2.00000 49 -12.9843 2.00000 50 -12.8581 2.00000 51 -12.8570 2.00000 52 -12.8552 2.00000 53 -12.6369 2.00000 54 -12.6078 2.00000 55 -12.0646 2.00000 56 -11.8749 2.00000 57 -11.8285 2.00000 58 -11.6807 2.00000 59 -11.6347 2.00000 60 -11.3398 2.00000 61 -11.3162 2.00000 62 -11.2483 2.00000 63 -11.0863 2.00000 64 -10.9477 2.00000 65 -10.8386 2.00000 66 -10.7464 2.00000 67 -10.7316 2.00000 68 -10.7102 2.00000 69 -10.6046 2.00000 70 -10.5196 2.00000 71 -10.4117 2.00000 72 -10.2962 2.00000 73 -10.2205 2.00000 74 -10.0821 2.00000 75 -10.0570 2.00000 76 -10.0510 2.00000 77 -10.0112 2.00000 78 -9.7857 2.00000 79 -9.7677 2.00000 80 -9.7583 2.00000 81 -9.7481 2.00000 82 -9.6538 2.00000 83 -9.6214 2.00000 84 -9.4991 2.00000 85 -9.1863 2.00000 86 -8.8976 2.00000 87 -8.7684 2.00000 88 -8.6934 2.00000 89 -8.5506 2.00000 90 -8.5007 2.00000 91 -8.4874 2.00000 92 -8.3845 2.00000 93 -8.3804 2.00000 94 -8.3249 2.00000 95 -8.2479 2.00000 96 -8.2248 2.00000 97 -8.1253 2.00000 98 -8.1138 2.00000 99 -8.0147 2.00000 100 -7.9942 2.00000 101 -7.9421 2.00000 102 -7.9358 2.00000 103 -7.9246 2.00000 104 -7.8785 2.00000 105 -7.8627 2.00000 106 -7.8467 2.00000 107 -7.7836 2.00000 108 -7.7712 2.00000 109 -7.7506 2.00000 110 -7.5640 2.00000 111 -7.5596 2.00000 112 -7.5236 2.00000 113 -7.5010 2.00000 114 -7.3389 2.00000 115 -7.1845 2.00000 116 -6.9787 2.00000 117 -6.8280 2.00000 118 -6.8105 2.00000 119 -6.8081 2.00000 120 -6.7649 2.00000 121 -6.7253 2.00000 122 -6.6925 2.00000 123 -6.5328 2.00000 124 -6.5271 2.00000 125 -6.3673 2.00000 126 -6.3516 2.00000 127 -6.2739 2.00000 128 -6.2709 2.00000 129 -6.2209 2.00000 130 -6.0908 2.00000 131 -6.0717 2.00000 132 -6.0138 2.00000 133 -5.4204 2.00000 134 -5.3836 2.00000 135 -5.3716 2.00000 136 -5.2609 2.00000 137 -5.1002 2.00000 138 -5.0336 2.00000 139 -4.9043 2.00000 140 -4.7872 2.00000 141 -4.5546 2.00000 142 -4.5274 2.00000 143 -4.4738 2.00000 144 -4.3117 2.00000 145 -4.2982 2.00000 146 -4.2079 2.00000 147 -3.9666 2.00000 148 -3.9442 2.00000 149 -3.8452 2.00000 150 -3.8352 2.00000 151 -3.7384 2.00000 152 -3.7204 2.00000 153 -3.5656 2.00000 154 -3.4509 2.00000 155 -2.4972 2.00000 156 -2.4429 2.00000 157 -2.2903 2.00000 158 -2.1859 2.00000 159 -1.9877 2.00000 160 -1.9646 2.00000 161 -1.4713 0.00000 162 -0.2315 0.00000 163 0.0152 0.00000 164 0.4205 0.00000 165 1.0150 0.00000 166 1.2515 0.00000 167 1.6053 0.00000 168 1.8327 0.00000 169 1.9486 0.00000 170 1.9835 0.00000 171 2.0221 0.00000 172 2.3091 0.00000 173 2.4542 0.00000 174 2.4600 0.00000 175 2.6564 0.00000 176 2.7509 0.00000 177 2.8816 0.00000 178 2.9072 0.00000 179 2.9467 0.00000 180 2.9953 0.00000 181 3.0196 0.00000 182 3.1743 0.00000 183 3.2409 0.00000 184 3.3019 0.00000 185 3.4364 0.00000 186 3.4752 0.00000 187 3.4939 0.00000 188 3.7070 0.00000 189 3.7364 0.00000 190 3.7759 0.00000 191 3.8308 0.00000 192 3.9373 0.00000 193 4.0969 0.00000 194 4.1205 0.00000 195 4.1468 0.00000 196 4.2042 0.00000 197 4.2400 0.00000 198 4.4484 0.00000 199 4.4756 0.00000 200 4.5437 0.00000 201 4.7330 0.00000 202 5.0221 0.00000 203 5.0402 0.00000 204 5.0589 0.00000 205 5.1388 0.00000 206 5.2087 0.00000 207 5.2101 0.00000 208 5.3008 0.00000 209 5.3183 0.00000 210 5.3648 0.00000 211 5.4401 0.00000 212 5.4957 0.00000 213 5.5139 0.00000 214 5.5577 0.00000 215 5.6274 0.00000 216 5.6622 0.00000 217 5.7324 0.00000 218 5.7808 0.00000 219 5.7927 0.00000 220 5.8233 0.00000 221 5.8470 0.00000 222 5.9389 0.00000 223 5.9761 0.00000 224 6.0426 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5568 2.00000 2 -28.5477 2.00000 3 -26.3363 2.00000 4 -26.3309 2.00000 5 -25.7334 2.00000 6 -25.6873 2.00000 7 -25.5338 2.00000 8 -25.4943 2.00000 9 -25.4034 2.00000 10 -25.2872 2.00000 11 -25.0940 2.00000 12 -25.0698 2.00000 13 -24.6987 2.00000 14 -24.6880 2.00000 15 -24.4860 2.00000 16 -24.4773 2.00000 17 -24.4749 2.00000 18 -24.4619 2.00000 19 -24.2448 2.00000 20 -24.2099 2.00000 21 -24.1620 2.00000 22 -24.0821 2.00000 23 -23.3435 2.00000 24 -23.3300 2.00000 25 -23.2297 2.00000 26 -23.2276 2.00000 27 -22.1982 2.00000 28 -22.1974 2.00000 29 -21.8939 2.00000 30 -21.8925 2.00000 31 -21.6452 2.00000 32 -21.6064 2.00000 33 -21.2856 2.00000 34 -21.2335 2.00000 35 -20.4093 2.00000 36 -20.3745 2.00000 37 -20.3344 2.00000 38 -20.3229 2.00000 39 -20.1209 2.00000 40 -20.0845 2.00000 41 -14.8378 2.00000 42 -14.6658 2.00000 43 -14.1768 2.00000 44 -14.1639 2.00000 45 -13.8911 2.00000 46 -13.8172 2.00000 47 -13.3672 2.00000 48 -13.2899 2.00000 49 -13.1159 2.00000 50 -13.0733 2.00000 51 -12.8160 2.00000 52 -12.7922 2.00000 53 -12.5977 2.00000 54 -12.5386 2.00000 55 -11.9908 2.00000 56 -11.9555 2.00000 57 -11.6300 2.00000 58 -11.5516 2.00000 59 -11.5373 2.00000 60 -11.3027 2.00000 61 -11.2801 2.00000 62 -11.2774 2.00000 63 -11.0271 2.00000 64 -10.9433 2.00000 65 -10.8440 2.00000 66 -10.8055 2.00000 67 -10.7785 2.00000 68 -10.6677 2.00000 69 -10.5693 2.00000 70 -10.5038 2.00000 71 -10.3195 2.00000 72 -10.2607 2.00000 73 -10.1422 2.00000 74 -10.1171 2.00000 75 -10.0795 2.00000 76 -10.0301 2.00000 77 -10.0027 2.00000 78 -9.9995 2.00000 79 -9.7604 2.00000 80 -9.7599 2.00000 81 -9.7224 2.00000 82 -9.6184 2.00000 83 -9.5645 2.00000 84 -9.4655 2.00000 85 -9.1482 2.00000 86 -8.9146 2.00000 87 -8.8359 2.00000 88 -8.7261 2.00000 89 -8.6026 2.00000 90 -8.5637 2.00000 91 -8.3944 2.00000 92 -8.3725 2.00000 93 -8.3389 2.00000 94 -8.3146 2.00000 95 -8.2458 2.00000 96 -8.1850 2.00000 97 -8.1404 2.00000 98 -8.1289 2.00000 99 -8.0870 2.00000 100 -8.0576 2.00000 101 -8.0415 2.00000 102 -7.9995 2.00000 103 -7.9721 2.00000 104 -7.8641 2.00000 105 -7.8456 2.00000 106 -7.7905 2.00000 107 -7.7864 2.00000 108 -7.7280 2.00000 109 -7.6813 2.00000 110 -7.5740 2.00000 111 -7.5435 2.00000 112 -7.5423 2.00000 113 -7.4993 2.00000 114 -7.4992 2.00000 115 -7.1155 2.00000 116 -7.0626 2.00000 117 -6.8454 2.00000 118 -6.8451 2.00000 119 -6.7709 2.00000 120 -6.7383 2.00000 121 -6.7305 2.00000 122 -6.6931 2.00000 123 -6.4529 2.00000 124 -6.4428 2.00000 125 -6.3781 2.00000 126 -6.3611 2.00000 127 -6.3131 2.00000 128 -6.2474 2.00000 129 -6.2206 2.00000 130 -6.1883 2.00000 131 -6.1256 2.00000 132 -6.1020 2.00000 133 -5.4533 2.00000 134 -5.4271 2.00000 135 -5.3443 2.00000 136 -5.2697 2.00000 137 -5.0675 2.00000 138 -5.0307 2.00000 139 -4.8774 2.00000 140 -4.8294 2.00000 141 -4.5488 2.00000 142 -4.5414 2.00000 143 -4.4092 2.00000 144 -4.3409 2.00000 145 -4.3072 2.00000 146 -4.2792 2.00000 147 -3.9807 2.00000 148 -3.9749 2.00000 149 -3.8265 2.00000 150 -3.8057 2.00000 151 -3.7410 2.00000 152 -3.7406 2.00000 153 -3.5270 2.00000 154 -3.4693 2.00000 155 -2.4707 2.00000 156 -2.4451 2.00000 157 -2.2613 2.00000 158 -2.2096 2.00000 159 -1.9886 2.00000 160 -1.9775 2.00000 161 -1.1169 0.00000 162 -0.4005 0.00000 163 0.3549 0.00000 164 0.5534 0.00000 165 0.7225 0.00000 166 1.2434 0.00000 167 1.4521 0.00000 168 1.6900 0.00000 169 1.8561 0.00000 170 1.8861 0.00000 171 2.1735 0.00000 172 2.3466 0.00000 173 2.4608 0.00000 174 2.4865 0.00000 175 2.5710 0.00000 176 2.7009 0.00000 177 2.8399 0.00000 178 2.8751 0.00000 179 3.0441 0.00000 180 3.0762 0.00000 181 3.1021 0.00000 182 3.1603 0.00000 183 3.3022 0.00000 184 3.3677 0.00000 185 3.3940 0.00000 186 3.4636 0.00000 187 3.5203 0.00000 188 3.5757 0.00000 189 3.7772 0.00000 190 3.8434 0.00000 191 3.9375 0.00000 192 3.9942 0.00000 193 4.2137 0.00000 194 4.2653 0.00000 195 4.3313 0.00000 196 4.3603 0.00000 197 4.3733 0.00000 198 4.5070 0.00000 199 4.5996 0.00000 200 4.6281 0.00000 201 4.7583 0.00000 202 4.7890 0.00000 203 4.8713 0.00000 204 5.0057 0.00000 205 5.0388 0.00000 206 5.0907 0.00000 207 5.1285 0.00000 208 5.2352 0.00000 209 5.2648 0.00000 210 5.3653 0.00000 211 5.4113 0.00000 212 5.4213 0.00000 213 5.5588 0.00000 214 5.5738 0.00000 215 5.6495 0.00000 216 5.6753 0.00000 217 5.7316 0.00000 218 5.7642 0.00000 219 5.8037 0.00000 220 5.8155 0.00000 221 5.8886 0.00000 222 5.9131 0.00000 223 6.0193 0.00000 224 6.0374 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5545 2.00000 2 -28.5545 2.00000 3 -26.3340 2.00000 4 -26.3340 2.00000 5 -25.6994 2.00000 6 -25.6994 2.00000 7 -25.5721 2.00000 8 -25.5721 2.00000 9 -25.2535 2.00000 10 -25.2535 2.00000 11 -25.1117 2.00000 12 -25.1117 2.00000 13 -24.6458 2.00000 14 -24.6458 2.00000 15 -24.4813 2.00000 16 -24.4813 2.00000 17 -24.4031 2.00000 18 -24.4031 2.00000 19 -24.3590 2.00000 20 -24.3590 2.00000 21 -24.1279 2.00000 22 -24.1279 2.00000 23 -23.3349 2.00000 24 -23.3349 2.00000 25 -23.2299 2.00000 26 -23.2299 2.00000 27 -22.2015 2.00000 28 -22.2015 2.00000 29 -21.8570 2.00000 30 -21.8570 2.00000 31 -21.6539 2.00000 32 -21.6539 2.00000 33 -21.2702 2.00000 34 -21.2702 2.00000 35 -20.3944 2.00000 36 -20.3944 2.00000 37 -20.3132 2.00000 38 -20.3132 2.00000 39 -20.1086 2.00000 40 -20.1086 2.00000 41 -14.7227 2.00000 42 -14.7227 2.00000 43 -14.1694 2.00000 44 -14.1694 2.00000 45 -13.6557 2.00000 46 -13.6557 2.00000 47 -13.4798 2.00000 48 -13.4798 2.00000 49 -12.9379 2.00000 50 -12.9379 2.00000 51 -12.8317 2.00000 52 -12.8317 2.00000 53 -12.6666 2.00000 54 -12.6666 2.00000 55 -11.9314 2.00000 56 -11.9314 2.00000 57 -11.6950 2.00000 58 -11.6950 2.00000 59 -11.5145 2.00000 60 -11.5145 2.00000 61 -11.3050 2.00000 62 -11.3050 2.00000 63 -10.9860 2.00000 64 -10.9860 2.00000 65 -10.8198 2.00000 66 -10.8198 2.00000 67 -10.7689 2.00000 68 -10.7689 2.00000 69 -10.5724 2.00000 70 -10.5724 2.00000 71 -10.3403 2.00000 72 -10.3403 2.00000 73 -10.1295 2.00000 74 -10.1295 2.00000 75 -10.0512 2.00000 76 -10.0512 2.00000 77 -9.8654 2.00000 78 -9.8654 2.00000 79 -9.7589 2.00000 80 -9.7589 2.00000 81 -9.7047 2.00000 82 -9.7047 2.00000 83 -9.5910 2.00000 84 -9.5910 2.00000 85 -9.0098 2.00000 86 -9.0098 2.00000 87 -8.7204 2.00000 88 -8.7204 2.00000 89 -8.5297 2.00000 90 -8.5297 2.00000 91 -8.4735 2.00000 92 -8.4735 2.00000 93 -8.3351 2.00000 94 -8.3351 2.00000 95 -8.1995 2.00000 96 -8.1995 2.00000 97 -8.1449 2.00000 98 -8.1449 2.00000 99 -8.0456 2.00000 100 -8.0456 2.00000 101 -7.9929 2.00000 102 -7.9929 2.00000 103 -7.8772 2.00000 104 -7.8772 2.00000 105 -7.7934 2.00000 106 -7.7934 2.00000 107 -7.7556 2.00000 108 -7.7556 2.00000 109 -7.6076 2.00000 110 -7.6076 2.00000 111 -7.5253 2.00000 112 -7.5253 2.00000 113 -7.4981 2.00000 114 -7.4981 2.00000 115 -7.1273 2.00000 116 -7.1273 2.00000 117 -6.8972 2.00000 118 -6.8972 2.00000 119 -6.7341 2.00000 120 -6.7341 2.00000 121 -6.7186 2.00000 122 -6.7186 2.00000 123 -6.4709 2.00000 124 -6.4709 2.00000 125 -6.3437 2.00000 126 -6.3437 2.00000 127 -6.2515 2.00000 128 -6.2515 2.00000 129 -6.1922 2.00000 130 -6.1922 2.00000 131 -6.0480 2.00000 132 -6.0480 2.00000 133 -5.3818 2.00000 134 -5.3818 2.00000 135 -5.3135 2.00000 136 -5.3135 2.00000 137 -5.0752 2.00000 138 -5.0752 2.00000 139 -4.8382 2.00000 140 -4.8382 2.00000 141 -4.5293 2.00000 142 -4.5293 2.00000 143 -4.3667 2.00000 144 -4.3667 2.00000 145 -4.3032 2.00000 146 -4.3032 2.00000 147 -3.9689 2.00000 148 -3.9689 2.00000 149 -3.8099 2.00000 150 -3.8099 2.00000 151 -3.7598 2.00000 152 -3.7598 2.00000 153 -3.5020 2.00000 154 -3.5020 2.00000 155 -2.4626 2.00000 156 -2.4626 2.00000 157 -2.2379 2.00000 158 -2.2379 2.00000 159 -1.9809 2.00000 160 -1.9809 2.00000 161 -1.0361 0.00000 162 -1.0361 0.00000 163 0.4121 0.00000 164 0.4121 0.00000 165 1.2497 0.00000 166 1.2497 0.00000 167 1.5863 0.00000 168 1.5863 0.00000 169 1.9706 0.00000 170 1.9706 0.00000 171 2.1934 0.00000 172 2.1934 0.00000 173 2.5058 0.00000 174 2.5058 0.00000 175 2.6443 0.00000 176 2.6443 0.00000 177 2.8824 0.00000 178 2.8824 0.00000 179 2.9708 0.00000 180 2.9708 0.00000 181 3.0994 0.00000 182 3.0994 0.00000 183 3.2096 0.00000 184 3.2096 0.00000 185 3.4691 0.00000 186 3.4691 0.00000 187 3.5724 0.00000 188 3.5724 0.00000 189 3.6604 0.00000 190 3.6604 0.00000 191 3.8941 0.00000 192 3.8941 0.00000 193 4.2655 0.00000 194 4.2655 0.00000 195 4.3580 0.00000 196 4.3580 0.00000 197 4.4813 0.00000 198 4.4813 0.00000 199 4.6135 0.00000 200 4.6135 0.00000 201 4.8186 0.00000 202 4.8186 0.00000 203 4.9167 0.00000 204 4.9167 0.00000 205 4.9905 0.00000 206 4.9905 0.00000 207 5.2085 0.00000 208 5.2085 0.00000 209 5.2635 0.00000 210 5.2635 0.00000 211 5.4537 0.00000 212 5.4537 0.00000 213 5.5018 0.00000 214 5.5018 0.00000 215 5.6006 0.00000 216 5.6006 0.00000 217 5.7381 0.00000 218 5.7381 0.00000 219 5.8703 0.00000 220 5.8703 0.00000 221 5.9207 0.00000 222 5.9207 0.00000 223 6.0031 0.00000 224 6.0031 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5524 2.00000 2 -28.5522 2.00000 3 -26.3347 2.00000 4 -26.3323 2.00000 5 -25.6937 2.00000 6 -25.6794 2.00000 7 -25.5984 2.00000 8 -25.5860 2.00000 9 -25.2487 2.00000 10 -25.2307 2.00000 11 -25.1347 2.00000 12 -25.1268 2.00000 13 -24.7056 2.00000 14 -24.6996 2.00000 15 -24.4813 2.00000 16 -24.4797 2.00000 17 -24.4741 2.00000 18 -24.4599 2.00000 19 -24.2319 2.00000 20 -24.2282 2.00000 21 -24.1165 2.00000 22 -24.1140 2.00000 23 -23.3430 2.00000 24 -23.3299 2.00000 25 -23.2294 2.00000 26 -23.2288 2.00000 27 -22.1991 2.00000 28 -22.1967 2.00000 29 -21.9029 2.00000 30 -21.8887 2.00000 31 -21.6357 2.00000 32 -21.6044 2.00000 33 -21.2890 2.00000 34 -21.2359 2.00000 35 -20.4114 2.00000 36 -20.3750 2.00000 37 -20.3290 2.00000 38 -20.3261 2.00000 39 -20.1266 2.00000 40 -20.0784 2.00000 41 -14.7842 2.00000 42 -14.7546 2.00000 43 -14.1763 2.00000 44 -14.1624 2.00000 45 -13.7658 2.00000 46 -13.7579 2.00000 47 -13.4427 2.00000 48 -13.3978 2.00000 49 -13.1189 2.00000 50 -13.0820 2.00000 51 -12.8376 2.00000 52 -12.7940 2.00000 53 -12.5717 2.00000 54 -12.5717 2.00000 55 -11.8848 2.00000 56 -11.8031 2.00000 57 -11.7128 2.00000 58 -11.6907 2.00000 59 -11.4856 2.00000 60 -11.3427 2.00000 61 -11.3346 2.00000 62 -11.1828 2.00000 63 -11.0181 2.00000 64 -10.9452 2.00000 65 -10.8487 2.00000 66 -10.8371 2.00000 67 -10.7898 2.00000 68 -10.6903 2.00000 69 -10.6115 2.00000 70 -10.4353 2.00000 71 -10.2926 2.00000 72 -10.2438 2.00000 73 -10.1232 2.00000 74 -10.1219 2.00000 75 -10.0726 2.00000 76 -10.0208 2.00000 77 -10.0104 2.00000 78 -9.9849 2.00000 79 -9.7322 2.00000 80 -9.7166 2.00000 81 -9.7105 2.00000 82 -9.6942 2.00000 83 -9.5501 2.00000 84 -9.5416 2.00000 85 -9.0956 2.00000 86 -9.0456 2.00000 87 -8.7686 2.00000 88 -8.7642 2.00000 89 -8.6433 2.00000 90 -8.5721 2.00000 91 -8.3947 2.00000 92 -8.3662 2.00000 93 -8.3207 2.00000 94 -8.3101 2.00000 95 -8.2189 2.00000 96 -8.2107 2.00000 97 -8.1408 2.00000 98 -8.1334 2.00000 99 -8.1234 2.00000 100 -8.0851 2.00000 101 -8.0174 2.00000 102 -8.0007 2.00000 103 -7.9077 2.00000 104 -7.8783 2.00000 105 -7.8038 2.00000 106 -7.7910 2.00000 107 -7.6992 2.00000 108 -7.6831 2.00000 109 -7.6341 2.00000 110 -7.6034 2.00000 111 -7.5862 2.00000 112 -7.5146 2.00000 113 -7.4994 2.00000 114 -7.4612 2.00000 115 -7.2117 2.00000 116 -7.0676 2.00000 117 -7.0072 2.00000 118 -6.7906 2.00000 119 -6.7728 2.00000 120 -6.7415 2.00000 121 -6.7254 2.00000 122 -6.6623 2.00000 123 -6.4936 2.00000 124 -6.4124 2.00000 125 -6.3926 2.00000 126 -6.3144 2.00000 127 -6.3080 2.00000 128 -6.2587 2.00000 129 -6.2201 2.00000 130 -6.2086 2.00000 131 -6.1104 2.00000 132 -6.1087 2.00000 133 -5.4827 2.00000 134 -5.3950 2.00000 135 -5.3311 2.00000 136 -5.2499 2.00000 137 -5.0621 2.00000 138 -5.0258 2.00000 139 -4.8890 2.00000 140 -4.8554 2.00000 141 -4.5728 2.00000 142 -4.4752 2.00000 143 -4.4396 2.00000 144 -4.3627 2.00000 145 -4.2914 2.00000 146 -4.2757 2.00000 147 -3.9761 2.00000 148 -3.9691 2.00000 149 -3.8569 2.00000 150 -3.7848 2.00000 151 -3.7555 2.00000 152 -3.7470 2.00000 153 -3.5086 2.00000 154 -3.4715 2.00000 155 -2.4806 2.00000 156 -2.4434 2.00000 157 -2.2726 2.00000 158 -2.1933 2.00000 159 -1.9917 2.00000 160 -1.9700 2.00000 161 -0.8145 0.00000 162 -0.7269 0.00000 163 0.2825 0.00000 164 0.3108 0.00000 165 1.0128 0.00000 166 1.0528 0.00000 167 1.5265 0.00000 168 1.7068 0.00000 169 2.0546 0.00000 170 2.0973 0.00000 171 2.2716 0.00000 172 2.2919 0.00000 173 2.4292 0.00000 174 2.5591 0.00000 175 2.6831 0.00000 176 2.6996 0.00000 177 2.7946 0.00000 178 2.9121 0.00000 179 3.0309 0.00000 180 3.1071 0.00000 181 3.1142 0.00000 182 3.1505 0.00000 183 3.2594 0.00000 184 3.2695 0.00000 185 3.3403 0.00000 186 3.4594 0.00000 187 3.5370 0.00000 188 3.5725 0.00000 189 3.6648 0.00000 190 3.6939 0.00000 191 3.9282 0.00000 192 3.9454 0.00000 193 4.1497 0.00000 194 4.1521 0.00000 195 4.2973 0.00000 196 4.3976 0.00000 197 4.5104 0.00000 198 4.5225 0.00000 199 4.6635 0.00000 200 4.6708 0.00000 201 4.7866 0.00000 202 4.8298 0.00000 203 4.8431 0.00000 204 4.9521 0.00000 205 4.9528 0.00000 206 4.9951 0.00000 207 5.0677 0.00000 208 5.1686 0.00000 209 5.2070 0.00000 210 5.3274 0.00000 211 5.4027 0.00000 212 5.4614 0.00000 213 5.5696 0.00000 214 5.5976 0.00000 215 5.6385 0.00000 216 5.6394 0.00000 217 5.6748 0.00000 218 5.7023 0.00000 219 5.7569 0.00000 220 5.8351 0.00000 221 5.8520 0.00000 222 5.9011 0.00000 223 5.9236 0.00000 224 5.9802 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.021 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.010 0.001 -0.004 0.002 0.004 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288944 Edisp (eV): -5.34689 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79499.96654 79930.96722-86454.20290 -389.06936 370.58667 331.20158 Hartree 84285.76947 84615.13575-78679.03201 -207.41155 178.43871 195.18449 E(xc) -1470.80805 -1470.12991 -1473.68536 -0.93085 1.01675 0.89973 Local ************************160770.74797 563.08647 -510.23052 -499.54642 n-local -843.28110 -834.85478 -857.19684 -2.45642 0.60983 1.00215 augment 207.65013 208.37544 219.77351 2.12277 -2.52708 -1.62880 Kinetic 6077.31584 6073.43090 6263.99049 34.93050 -37.48518 -27.79625 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79071 -6.63712 -5.93013 0.11054 -0.07458 -0.00827 ------------------------------------------------------------------------------------- Total 3.38614 0.57382 -2.79662 0.38210 0.33460 -0.69178 in kB 2.92292 0.49532 -2.41405 0.32983 0.28883 -0.59715 external pressure = 0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E+01 0.415E+00 0.147E+03 -.291E+01 -.772E-01 -.148E+03 -.777E+00 -.355E+00 0.139E+01 -.140E-05 -.272E-04 0.208E-03 0.367E+01 0.415E+00 0.147E+03 -.291E+01 -.772E-01 -.148E+03 -.777E+00 -.355E+00 0.139E+01 -.140E-05 -.272E-04 0.208E-03 -.123E+01 0.993E+00 -.282E+03 0.102E+01 -.162E+01 0.281E+03 0.201E+00 0.640E+00 0.111E+01 -.222E-03 0.959E-04 -.118E-02 -.123E+01 0.993E+00 -.282E+03 0.102E+01 -.162E+01 0.281E+03 0.201E+00 0.640E+00 0.111E+01 -.222E-03 0.959E-04 -.118E-02 -.614E+01 -.443E+01 -.293E+03 0.506E+01 0.602E+01 0.287E+03 0.109E+01 -.169E+01 0.589E+01 0.147E-02 0.884E-03 -.114E-02 0.358E+01 0.323E+01 0.995E+03 -.478E+01 -.610E+01 -.100E+04 0.120E+01 0.291E+01 0.597E+01 -.224E-02 -.617E-03 -.129E-02 -.614E+01 -.443E+01 -.293E+03 0.506E+01 0.602E+01 0.287E+03 0.109E+01 -.169E+01 0.589E+01 0.147E-02 0.884E-03 -.114E-02 0.358E+01 0.323E+01 0.995E+03 -.478E+01 -.610E+01 -.100E+04 0.120E+01 0.291E+01 0.597E+01 -.224E-02 -.617E-03 -.129E-02 -.187E+03 0.114E+03 -.188E+03 0.222E+03 -.136E+03 0.179E+03 -.357E+02 0.222E+02 0.943E+01 -.426E-03 0.137E-02 0.328E-03 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.197E+02 0.116E-02 -.876E-03 -.109E-02 -.187E+03 0.114E+03 -.188E+03 0.222E+03 -.136E+03 0.179E+03 -.357E+02 0.222E+02 0.943E+01 -.426E-03 0.137E-02 0.328E-03 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.197E+02 0.116E-02 -.876E-03 -.109E-02 -.874E+01 -.848E+02 -.871E+03 0.995E+01 0.950E+02 0.902E+03 -.122E+01 -.102E+02 -.307E+02 0.932E-03 -.257E-03 -.375E-02 -.189E+02 0.236E+03 0.125E+04 0.227E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.325E+02 0.242E-02 0.495E-03 0.338E-02 -.874E+01 -.848E+02 -.871E+03 0.995E+01 0.950E+02 0.902E+03 -.122E+01 -.102E+02 -.307E+02 0.932E-03 -.257E-03 -.375E-02 -.189E+02 0.236E+03 0.125E+04 0.227E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.325E+02 0.242E-02 0.495E-03 0.338E-02 -.113E+01 -.208E+03 0.239E+02 0.955E+00 0.249E+03 -.538E+02 0.153E+00 -.416E+02 0.299E+02 0.222E-02 -.215E-02 0.126E-02 0.628E+02 0.999E+02 0.477E+03 -.681E+02 -.113E+03 -.447E+03 0.525E+01 0.134E+02 -.296E+02 0.156E-02 0.454E-03 -.730E-03 -.113E+01 -.208E+03 0.239E+02 0.955E+00 0.249E+03 -.538E+02 0.153E+00 -.416E+02 0.299E+02 0.222E-02 -.215E-02 0.126E-02 0.628E+02 0.999E+02 0.477E+03 -.681E+02 -.113E+03 -.447E+03 0.525E+01 0.134E+02 -.296E+02 0.156E-02 0.454E-03 -.730E-03 0.176E+03 0.140E+03 -.221E+03 -.210E+03 -.166E+03 0.212E+03 0.345E+02 0.261E+02 0.935E+01 -.136E-02 -.186E-02 -.199E-02 -.233E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.723E+01 0.262E-02 0.369E-03 0.155E-02 0.176E+03 0.140E+03 -.221E+03 -.210E+03 -.166E+03 0.212E+03 0.345E+02 0.261E+02 0.935E+01 -.136E-02 -.186E-02 -.199E-02 -.233E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.723E+01 0.262E-02 0.369E-03 0.155E-02 -.113E+02 -.169E+02 0.201E+03 -.843E+00 0.107E+02 -.237E+03 0.122E+02 0.619E+01 0.362E+02 0.215E-02 -.915E-03 -.278E-03 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.400E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.306E-02 -.293E-02 -.902E-03 -.113E+02 -.169E+02 0.201E+03 -.843E+00 0.107E+02 -.237E+03 0.122E+02 0.619E+01 0.362E+02 0.215E-02 -.915E-03 -.278E-03 0.204E+02 0.288E+02 0.603E+03 -.116E+02 -.400E+02 -.576E+03 -.886E+01 0.112E+02 -.271E+02 0.306E-02 -.293E-02 -.902E-03 -.328E+02 0.408E+02 0.941E+02 0.677E+02 -.531E+02 -.735E+02 -.350E+02 0.122E+02 -.206E+02 0.174E-02 -.506E-02 0.583E-03 0.475E+02 -.546E+02 0.752E+03 -.716E+02 0.632E+02 -.742E+03 0.241E+02 -.861E+01 -.962E+01 0.861E-03 0.165E-02 0.116E-03 -.328E+02 0.408E+02 0.941E+02 0.677E+02 -.531E+02 -.735E+02 -.350E+02 0.122E+02 -.206E+02 0.174E-02 -.506E-02 0.583E-03 0.475E+02 -.546E+02 0.752E+03 -.716E+02 0.632E+02 -.742E+03 0.241E+02 -.861E+01 -.962E+01 0.861E-03 0.165E-02 0.116E-03 0.533E+02 -.289E+02 0.178E+03 -.747E+02 0.395E+02 -.149E+03 0.214E+02 -.106E+02 -.296E+02 0.410E-02 0.202E-02 0.140E-02 -.564E+02 -.117E+02 0.511E+03 0.420E+02 -.148E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.254E-02 0.553E-03 0.228E-02 0.533E+02 -.289E+02 0.178E+03 -.747E+02 0.395E+02 -.149E+03 0.214E+02 -.106E+02 -.296E+02 0.410E-02 0.202E-02 0.140E-02 -.564E+02 -.117E+02 0.511E+03 0.420E+02 -.148E+01 -.485E+03 0.144E+02 0.132E+02 -.263E+02 0.254E-02 0.553E-03 0.228E-02 0.176E+01 -.597E+01 -.767E+03 -.195E+02 0.769E+01 0.795E+03 0.178E+02 -.171E+01 -.279E+02 -.372E-02 0.280E-02 -.161E-02 0.365E+02 0.384E+01 -.109E+04 -.574E+02 0.119E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.290E-02 -.296E-02 -.510E-02 0.176E+01 -.597E+01 -.767E+03 -.195E+02 0.769E+01 0.795E+03 0.178E+02 -.171E+01 -.279E+02 -.372E-02 0.280E-02 -.161E-02 0.365E+02 0.384E+01 -.109E+04 -.574E+02 0.119E+02 0.112E+04 0.209E+02 -.157E+02 -.288E+02 -.290E-02 -.296E-02 -.510E-02 0.129E+01 0.817E-01 -.776E+03 0.159E+02 0.258E+01 0.802E+03 -.172E+02 -.267E+01 -.266E+02 -.217E-02 0.161E-02 -.511E-02 -.344E+02 0.946E+01 -.108E+04 0.558E+02 0.837E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.264E-02 0.145E-02 -.266E-02 0.129E+01 0.817E-01 -.776E+03 0.159E+02 0.258E+01 0.802E+03 -.172E+02 -.267E+01 -.266E+02 -.217E-02 0.161E-02 -.511E-02 -.344E+02 0.946E+01 -.108E+04 0.558E+02 0.837E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.264E-02 0.145E-02 -.266E-02 -.387E+02 -.195E+02 -.111E+04 0.694E+02 0.161E+02 0.108E+04 -.307E+02 0.341E+01 0.285E+02 -.772E-02 0.556E-02 -.722E-02 0.414E+01 -.703E+01 -.398E+03 -.281E+01 0.218E+02 0.423E+03 -.134E+01 -.147E+02 -.251E+02 -.175E-02 -.539E-03 -.166E-02 -.387E+02 -.195E+02 -.111E+04 0.694E+02 0.161E+02 0.108E+04 -.307E+02 0.341E+01 0.285E+02 -.772E-02 0.556E-02 -.722E-02 0.414E+01 -.703E+01 -.398E+03 -.281E+01 0.218E+02 0.423E+03 -.134E+01 -.147E+02 -.251E+02 -.175E-02 -.539E-03 -.166E-02 0.132E+02 -.534E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.218E+01 -.635E+01 -.496E+01 0.249E-04 0.109E-03 0.826E-04 0.196E+01 0.129E+02 0.174E+03 -.147E+00 -.159E+02 -.178E+03 -.179E+01 0.293E+01 0.446E+01 0.103E-03 -.265E-03 -.334E-03 0.132E+02 -.534E+02 -.234E+02 -.154E+02 0.597E+02 0.284E+02 0.218E+01 -.635E+01 -.496E+01 0.249E-04 0.109E-03 0.826E-04 0.196E+01 0.129E+02 0.174E+03 -.147E+00 -.159E+02 -.178E+03 -.179E+01 0.293E+01 0.446E+01 0.103E-03 -.265E-03 -.334E-03 -.478E+02 0.289E+02 -.782E+01 0.538E+02 -.332E+02 0.115E+02 -.599E+01 0.430E+01 -.363E+01 0.328E-04 -.409E-04 -.774E-04 0.417E+02 -.243E+02 0.140E+03 -.472E+02 0.294E+02 -.143E+03 0.542E+01 -.512E+01 0.253E+01 -.238E-03 0.142E-03 -.199E-03 -.478E+02 0.289E+02 -.782E+01 0.538E+02 -.332E+02 0.115E+02 -.599E+01 0.430E+01 -.363E+01 0.328E-04 -.409E-04 -.774E-04 0.417E+02 -.243E+02 0.140E+03 -.472E+02 0.294E+02 -.143E+03 0.542E+01 -.512E+01 0.253E+01 -.238E-03 0.142E-03 -.199E-03 0.567E+02 0.480E+02 0.632E+02 -.626E+02 -.527E+02 -.666E+02 0.592E+01 0.469E+01 0.344E+01 0.223E-03 -.808E-04 0.272E-03 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.543E+00 -.135E-03 0.373E-04 -.186E-04 0.567E+02 0.480E+02 0.632E+02 -.626E+02 -.527E+02 -.666E+02 0.592E+01 0.469E+01 0.344E+01 0.223E-03 -.808E-04 0.272E-03 -.354E+02 -.233E+02 0.112E+03 0.416E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.543E+00 -.135E-03 0.373E-04 -.186E-04 0.257E+02 -.605E+02 0.203E+02 -.285E+02 0.680E+02 -.206E+02 0.280E+01 -.752E+01 0.350E+00 -.222E-04 -.111E-03 0.132E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.759E+00 0.565E+01 0.462E+01 -.587E-04 0.203E-03 0.150E-05 0.257E+02 -.605E+02 0.203E+02 -.285E+02 0.680E+02 -.206E+02 0.280E+01 -.752E+01 0.350E+00 -.222E-04 -.111E-03 0.132E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.759E+00 0.565E+01 0.462E+01 -.587E-04 0.203E-03 0.150E-05 -.696E+02 -.161E+02 0.704E+02 0.771E+02 0.170E+02 -.730E+02 -.746E+01 -.916E+00 0.271E+01 -.791E-04 0.172E-03 0.197E-03 -.600E+00 -.306E+01 0.159E+03 -.256E+01 0.360E+01 -.164E+03 0.317E+01 -.538E+00 0.456E+01 0.157E-03 0.143E-04 0.245E-03 -.696E+02 -.161E+02 0.704E+02 0.771E+02 0.170E+02 -.730E+02 -.746E+01 -.916E+00 0.271E+01 -.791E-04 0.172E-03 0.197E-03 -.600E+00 -.306E+01 0.159E+03 -.256E+01 0.360E+01 -.164E+03 0.317E+01 -.538E+00 0.456E+01 0.157E-03 0.143E-04 0.245E-03 0.290E+02 0.271E+02 0.814E+02 -.311E+02 -.310E+02 -.851E+02 0.211E+01 0.388E+01 0.373E+01 -.139E-03 0.564E-05 -.568E-05 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.388E+01 0.163E+01 -.169E-03 -.100E-03 0.176E-03 0.290E+02 0.271E+02 0.814E+02 -.311E+02 -.310E+02 -.851E+02 0.211E+01 0.388E+01 0.373E+01 -.139E-03 0.564E-05 -.568E-05 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.388E+01 0.163E+01 -.169E-03 -.100E-03 0.176E-03 0.219E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.365E+02 0.112E+01 -.426E+01 0.564E+01 -.980E-04 0.469E-04 -.172E-03 0.172E+02 0.613E+02 -.145E+03 -.175E+02 -.684E+02 0.142E+03 0.367E+00 0.707E+01 0.274E+01 0.730E-04 -.179E-03 -.541E-03 0.219E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.365E+02 0.112E+01 -.426E+01 0.564E+01 -.980E-04 0.469E-04 -.172E-03 0.172E+02 0.613E+02 -.145E+03 -.175E+02 -.684E+02 0.142E+03 0.367E+00 0.707E+01 0.274E+01 0.730E-04 -.179E-03 -.541E-03 -.488E+02 0.140E+02 -.107E+03 0.550E+02 -.180E+02 0.105E+03 -.617E+01 0.400E+01 0.135E+01 0.114E-03 0.801E-04 -.521E-03 -.507E+02 -.207E+02 -.150E+03 0.570E+02 0.232E+02 0.147E+03 -.634E+01 -.251E+01 0.305E+01 0.301E-03 -.147E-03 -.660E-03 -.488E+02 0.140E+02 -.107E+03 0.550E+02 -.180E+02 0.105E+03 -.617E+01 0.400E+01 0.135E+01 0.114E-03 0.801E-04 -.521E-03 -.507E+02 -.207E+02 -.150E+03 0.570E+02 0.232E+02 0.147E+03 -.634E+01 -.251E+01 0.305E+01 0.301E-03 -.147E-03 -.660E-03 0.479E+02 0.155E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.771E-04 -.307E-04 -.488E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.644E+01 -.229E+01 0.321E+01 -.168E-04 0.427E-04 -.510E-03 0.479E+02 0.155E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.604E+01 0.403E+01 0.142E+01 -.771E-04 -.307E-04 -.488E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.644E+01 -.229E+01 0.321E+01 -.168E-04 0.427E-04 -.510E-03 -.275E+01 -.144E+02 -.452E+02 0.385E+01 0.182E+02 0.398E+02 -.111E+01 -.383E+01 0.535E+01 -.479E-04 -.703E-04 -.305E-03 -.140E+02 0.662E+02 -.155E+03 0.142E+02 -.737E+02 0.153E+03 -.165E+00 0.749E+01 0.203E+01 -.155E-03 0.816E-05 -.609E-03 -.275E+01 -.144E+02 -.452E+02 0.385E+01 0.182E+02 0.398E+02 -.111E+01 -.383E+01 0.535E+01 -.479E-04 -.703E-04 -.305E-03 -.140E+02 0.662E+02 -.155E+03 0.142E+02 -.737E+02 0.153E+03 -.165E+00 0.749E+01 0.203E+01 -.155E-03 0.816E-05 -.609E-03 0.481E+02 -.660E+02 -.199E+03 -.531E+02 0.727E+02 0.200E+03 0.499E+01 -.671E+01 -.843E+00 -.145E-03 -.149E-03 -.786E-03 0.389E+02 0.109E+02 -.335E+01 -.456E+02 -.124E+02 -.762E+00 0.667E+01 0.155E+01 0.408E+01 -.660E-04 0.238E-04 -.172E-03 0.481E+02 -.660E+02 -.199E+03 -.531E+02 0.727E+02 0.200E+03 0.499E+01 -.671E+01 -.843E+00 -.145E-03 -.149E-03 -.786E-03 0.389E+02 0.109E+02 -.335E+01 -.456E+02 -.124E+02 -.762E+00 0.667E+01 0.155E+01 0.408E+01 -.660E-04 0.238E-04 -.172E-03 0.112E+02 0.490E+02 -.249E+03 -.124E+02 -.542E+02 0.256E+03 0.114E+01 0.528E+01 -.651E+01 -.973E-04 -.163E-03 -.482E-03 -.334E+02 0.209E+02 -.529E+01 0.398E+02 -.235E+02 0.130E+01 -.633E+01 0.259E+01 0.395E+01 -.722E-04 -.284E-04 -.208E-03 0.112E+02 0.490E+02 -.249E+03 -.124E+02 -.542E+02 0.256E+03 0.114E+01 0.528E+01 -.651E+01 -.973E-04 -.163E-03 -.482E-03 -.334E+02 0.209E+02 -.529E+01 0.398E+02 -.235E+02 0.130E+01 -.633E+01 0.259E+01 0.395E+01 -.722E-04 -.284E-04 -.208E-03 ----------------------------------------------------------------------------------------------- 0.774E+01 0.235E+02 0.154E+03 0.568E-13 -.544E-12 -.333E-11 -.774E+01 -.235E+02 -.154E+03 0.219E-02 0.129E-02 -.592E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13855 -0.16295 15.14915 -0.005368 -0.005566 -0.009783 3.46669 4.78734 15.14915 -0.005368 -0.005566 -0.009783 6.88421 9.14052 21.21722 -0.008834 0.005325 0.006573 3.27897 4.19022 21.21722 -0.008834 0.005325 0.006573 3.20914 8.19929 19.00748 0.008580 -0.097886 -0.001451 3.92289 1.49368 12.66289 0.006155 0.034293 0.032765 6.81438 3.24899 19.00748 0.008580 -0.097886 -0.001451 0.31765 6.44398 12.66289 0.006155 0.034293 0.032765 0.84300 2.44689 18.80212 -0.038192 0.006958 0.008056 6.42944 7.36803 12.31345 -0.005138 -0.001003 -0.014646 4.44824 7.39719 18.80212 -0.038192 0.006958 0.008056 2.82420 2.41773 12.31345 -0.005138 -0.001003 -0.014646 3.26639 8.72073 20.48977 -0.007762 0.012568 0.010496 4.02967 0.32429 11.82605 0.005166 -0.041802 -0.021835 6.87163 3.77044 20.48977 -0.007762 0.012568 0.010496 0.42444 5.27459 11.82605 0.005166 -0.041802 -0.021835 3.12579 9.36729 18.16075 -0.012069 0.030237 -0.019872 3.66002 0.99429 14.13494 -0.008186 -0.000977 0.009878 6.73103 4.41700 18.16075 -0.012069 0.030237 -0.019872 0.05478 5.94459 14.13494 -0.008186 -0.000977 0.009878 2.03308 7.30246 18.90355 0.050399 0.034007 0.000348 5.21825 2.27229 12.74377 0.002894 0.004032 0.004853 5.63831 2.35217 18.90355 0.050399 0.034007 0.000348 1.61301 7.22259 12.74377 0.002894 0.004032 0.004853 1.18408 0.62901 16.57540 0.003217 0.005020 0.013238 5.50744 8.74897 14.21082 0.016066 0.001344 0.077583 4.78932 5.57930 16.57540 0.003217 0.005020 0.013238 1.90221 3.79867 14.21082 0.016066 0.001344 0.077583 1.91275 5.07282 16.65565 -0.054765 0.008374 -0.022573 4.95210 4.63736 13.85533 -0.007385 -0.002019 0.009566 5.51798 0.12252 16.65565 -0.054765 0.008374 -0.022573 1.34687 9.58766 13.85533 -0.007385 -0.002019 0.009566 0.59471 7.73795 15.88972 -0.017834 0.003431 0.012550 6.75298 1.87230 14.70623 0.015035 -0.000394 0.016722 4.19995 2.78766 15.88972 -0.017834 0.003431 0.012550 3.14774 6.82260 14.70623 0.015035 -0.000394 0.016722 1.21695 0.58027 20.66681 0.035823 0.003808 -0.011547 1.17740 7.85938 21.98319 0.005522 0.003193 -0.005795 4.82218 5.53056 20.66681 0.035823 0.003808 -0.011547 4.78263 2.90908 21.98319 0.005522 0.003193 -0.005795 1.70491 5.50886 20.71317 -0.026968 -0.021711 0.010483 1.77968 2.92293 21.97235 -0.003217 0.000305 -0.008519 5.31015 0.55856 20.71317 -0.026968 -0.021711 0.010483 5.38492 7.87322 21.97235 -0.003217 0.000305 -0.008519 3.29955 5.16672 23.12730 -0.006799 0.016554 -0.004033 3.26181 3.39715 19.38046 -0.008609 0.002516 0.013233 6.90478 0.21643 23.12730 -0.006799 0.016554 -0.004033 6.86704 8.34744 19.38046 -0.008609 0.002516 0.013233 0.94120 1.35993 17.17078 0.009522 -0.001222 -0.001033 5.84682 8.20758 13.38507 0.026486 -0.028944 -0.050342 4.54644 6.31023 17.17078 0.009522 -0.001222 -0.001033 2.24159 3.25729 13.38507 0.026486 -0.028944 -0.050342 1.89173 0.12894 17.02812 0.003243 0.001057 -0.011955 4.83308 9.39438 13.88507 -0.033373 0.032115 -0.026624 5.49697 5.07924 17.02812 0.003243 0.001057 -0.011955 1.22784 4.44409 13.88507 -0.033373 0.032115 -0.026624 1.20350 4.53632 16.24933 0.028222 0.020776 0.006972 5.81058 5.14718 13.92343 -0.003980 -0.019495 -0.010284 4.80873 9.48661 16.24933 0.028222 0.020776 0.006972 2.20535 0.19689 13.92343 -0.003980 -0.019495 -0.010284 1.55428 5.98950 16.60186 0.013837 -0.022467 0.002238 5.07076 3.86020 13.23584 0.011367 0.010351 0.011278 5.15952 1.03921 16.60186 0.013837 -0.022467 0.002238 1.46552 8.81050 13.23584 0.011367 0.010351 0.011278 1.51459 7.84679 15.55241 0.018507 -0.004154 -0.003563 6.15939 1.98526 13.85268 -0.009739 0.002133 -0.013265 5.11982 2.89650 15.55241 0.018507 -0.004154 -0.003563 2.55416 6.93556 13.85268 -0.009739 0.002133 -0.013265 0.24579 7.03824 15.19735 0.009625 -0.003102 -0.000922 0.37909 2.34499 14.49776 0.013526 0.002192 -0.003526 3.85103 2.08794 15.19735 0.009625 -0.003102 -0.000922 3.98432 7.29529 14.49776 0.013526 0.002192 -0.003526 1.06812 1.17637 19.86802 -0.007647 -0.010035 0.009288 1.13810 6.93690 21.61189 -0.000761 -0.003789 -0.000084 4.67335 6.12666 19.86802 -0.007647 -0.010035 0.009288 4.74334 1.98660 21.61189 -0.000761 -0.003789 -0.000084 2.03738 0.04696 20.47400 -0.030727 0.018315 0.003680 2.02213 8.18442 21.56148 -0.007564 -0.003457 -0.009466 5.64261 4.99725 20.47400 -0.030727 0.018315 0.003680 5.62737 3.23412 21.56148 -0.007564 -0.003457 -0.009466 0.89271 4.96349 20.51121 0.018475 0.006137 0.002325 0.93327 3.21586 21.53690 0.008516 -0.001163 0.010237 4.49795 0.01320 20.51121 0.018475 0.006137 0.002325 4.53850 8.16615 21.53690 0.008516 -0.001163 0.010237 1.86606 6.09730 19.89717 0.007596 0.000971 -0.009060 1.79650 1.97028 21.69857 -0.009105 0.015301 0.009807 5.47130 1.14700 19.89717 0.007596 0.000971 -0.009060 5.40173 6.92057 21.69857 -0.009105 0.015301 0.009807 2.70692 5.93081 23.24493 -0.004434 0.004612 -0.006881 2.44150 3.19702 18.87213 0.003212 -0.001043 -0.002167 6.31216 0.98052 23.24493 -0.004434 0.004612 -0.006881 6.04674 8.14732 18.87213 0.003212 -0.001043 -0.002167 -0.45909 -0.37496 23.88392 -0.011964 -0.007966 -0.006222 0.44345 8.01875 18.88299 0.009428 -0.007732 -0.006721 3.14615 4.57533 23.88392 -0.011964 -0.007966 -0.006222 4.04868 3.06846 18.88299 0.009428 -0.007732 -0.006721 ----------------------------------------------------------------------------------- total drift: 0.001792 -0.004456 0.001450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8187365321 eV energy without entropy= -504.8187365321 energy(sigma->0) = -504.81873653 d Force = 0.4369280E-03[ 0.329E-04, 0.841E-03] d Energy = 0.4464782E-03-0.955E-05 d Force =-0.1712494E+02[-0.171E+02,-0.171E+02] d Ewald =-0.1712494E+02-0.186E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6635585E-03 (-0.5220724E-01) number of electron 319.9999999 magnetization augmentation part 24.2867334 magnetization free energy = -0.499471174561E+03 energy without entropy= -0.499471174561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1072633E-02 (-0.1169625E-02) number of electron 319.9999999 magnetization augmentation part 24.2865406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0127 1.0127 free energy = -0.499472247194E+03 energy without entropy= -0.499472247194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6295785E-04 (-0.2648783E-04) number of electron 319.9999999 magnetization augmentation part 24.2870127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 0.9522 1.7903 free energy = -0.499472184236E+03 energy without entropy= -0.499472184236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1861576E-05 (-0.1381750E-04) number of electron 319.9999999 magnetization augmentation part 24.2869755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.2420 1.0190 1.0190 free energy = -0.499472186097E+03 energy without entropy= -0.499472186097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 414( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4483038E-05 (-0.2405413E-05) number of electron 319.9999999 magnetization augmentation part 24.2869755 magnetization free energy = -0.499472190581E+03 energy without entropy= -0.499472190581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6484 2 -41.6484 3 -44.6574 4 -44.6574 5-100.1134 6 -96.0752 7-100.1134 8 -96.0752 9 -79.8719 10 -75.7347 11 -79.8719 12 -75.7347 13 -80.2164 14 -75.3555 15 -80.2164 16 -75.3555 17 -79.4530 18 -76.2018 19 -79.4530 20 -76.2018 21 -79.8007 22 -75.9822 23 -79.8007 24 -75.9822 25 -78.5625 26 -77.1454 27 -78.5625 28 -77.1454 29 -78.5325 30 -76.6567 31 -78.5325 32 -76.6567 33 -77.5641 34 -77.3305 35 -77.5641 36 -77.3305 37 -80.7977 38 -80.7528 39 -80.7977 40 -80.7528 41 -80.7523 42 -80.6013 43 -80.7523 44 -80.6013 45 -81.6383 46 -79.9191 47 -81.6383 48 -79.9191 49 -42.5177 50 -39.4159 51 -42.5177 52 -39.4159 53 -42.3174 54 -40.6234 55 -42.3174 56 -40.6234 57 -42.3454 58 -39.8846 59 -42.3454 60 -39.8846 61 -42.0713 62 -39.7955 63 -42.0713 64 -39.7955 65 -41.3973 66 -39.6797 67 -41.3973 68 -39.6797 69 -40.0206 70 -41.0756 71 -40.0206 72 -41.0756 73 -43.7796 74 -44.1922 75 -43.7796 76 -44.1922 77 -44.1582 78 -44.1545 79 -44.1582 80 -44.1545 81 -44.1034 82 -44.0801 83 -44.1034 84 -44.0801 85 -43.5264 86 -44.0893 87 -43.5264 88 -44.0893 89 -45.4546 90 -43.3176 91 -45.4546 92 -43.3176 93 -45.4673 94 -43.2610 95 -45.4673 96 -43.2610 E-fermi : -1.7286 XC(G=0): -4.2293 alpha+bet : -3.1374 Fermi energy: -1.7285643563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5659 2.00000 2 -28.5478 2.00000 3 -26.3388 2.00000 4 -26.3281 2.00000 5 -25.7523 2.00000 6 -25.6567 2.00000 7 -25.5610 2.00000 8 -25.4774 2.00000 9 -25.4500 2.00000 10 -25.2176 2.00000 11 -25.1032 2.00000 12 -25.0528 2.00000 13 -24.6517 2.00000 14 -24.6438 2.00000 15 -24.4956 2.00000 16 -24.4737 2.00000 17 -24.4211 2.00000 18 -24.4006 2.00000 19 -24.3663 2.00000 20 -24.3528 2.00000 21 -24.1767 2.00000 22 -24.0770 2.00000 23 -23.3503 2.00000 24 -23.3232 2.00000 25 -23.2352 2.00000 26 -23.2306 2.00000 27 -22.1993 2.00000 28 -22.1983 2.00000 29 -21.8571 2.00000 30 -21.8522 2.00000 31 -21.6898 2.00000 32 -21.6095 2.00000 33 -21.3241 2.00000 34 -21.2150 2.00000 35 -20.4318 2.00000 36 -20.3675 2.00000 37 -20.3300 2.00000 38 -20.3011 2.00000 39 -20.1519 2.00000 40 -20.0790 2.00000 41 -14.8632 2.00000 42 -14.4775 2.00000 43 -14.1817 2.00000 44 -14.1570 2.00000 45 -13.8889 2.00000 46 -13.7683 2.00000 47 -13.5107 2.00000 48 -13.1760 2.00000 49 -12.9822 2.00000 50 -12.8585 2.00000 51 -12.8577 2.00000 52 -12.8566 2.00000 53 -12.6365 2.00000 54 -12.6068 2.00000 55 -12.0642 2.00000 56 -11.8736 2.00000 57 -11.8273 2.00000 58 -11.6815 2.00000 59 -11.6364 2.00000 60 -11.3397 2.00000 61 -11.3162 2.00000 62 -11.2490 2.00000 63 -11.0886 2.00000 64 -10.9512 2.00000 65 -10.8404 2.00000 66 -10.7490 2.00000 67 -10.7341 2.00000 68 -10.7121 2.00000 69 -10.6056 2.00000 70 -10.5196 2.00000 71 -10.4115 2.00000 72 -10.2978 2.00000 73 -10.2210 2.00000 74 -10.0810 2.00000 75 -10.0565 2.00000 76 -10.0518 2.00000 77 -10.0102 2.00000 78 -9.7871 2.00000 79 -9.7687 2.00000 80 -9.7534 2.00000 81 -9.7439 2.00000 82 -9.6552 2.00000 83 -9.6193 2.00000 84 -9.4996 2.00000 85 -9.1848 2.00000 86 -8.8996 2.00000 87 -8.7687 2.00000 88 -8.6929 2.00000 89 -8.5501 2.00000 90 -8.5014 2.00000 91 -8.4867 2.00000 92 -8.3840 2.00000 93 -8.3809 2.00000 94 -8.3251 2.00000 95 -8.2484 2.00000 96 -8.2281 2.00000 97 -8.1280 2.00000 98 -8.1146 2.00000 99 -8.0151 2.00000 100 -7.9948 2.00000 101 -7.9415 2.00000 102 -7.9359 2.00000 103 -7.9257 2.00000 104 -7.8814 2.00000 105 -7.8636 2.00000 106 -7.8488 2.00000 107 -7.7846 2.00000 108 -7.7715 2.00000 109 -7.7500 2.00000 110 -7.5654 2.00000 111 -7.5587 2.00000 112 -7.5250 2.00000 113 -7.5006 2.00000 114 -7.3419 2.00000 115 -7.1864 2.00000 116 -6.9802 2.00000 117 -6.8295 2.00000 118 -6.8122 2.00000 119 -6.8095 2.00000 120 -6.7674 2.00000 121 -6.7266 2.00000 122 -6.6940 2.00000 123 -6.5368 2.00000 124 -6.5285 2.00000 125 -6.3685 2.00000 126 -6.3528 2.00000 127 -6.2714 2.00000 128 -6.2688 2.00000 129 -6.2180 2.00000 130 -6.0931 2.00000 131 -6.0717 2.00000 132 -6.0141 2.00000 133 -5.4215 2.00000 134 -5.3850 2.00000 135 -5.3731 2.00000 136 -5.2620 2.00000 137 -5.1012 2.00000 138 -5.0345 2.00000 139 -4.9047 2.00000 140 -4.7875 2.00000 141 -4.5548 2.00000 142 -4.5282 2.00000 143 -4.4774 2.00000 144 -4.3145 2.00000 145 -4.3008 2.00000 146 -4.2110 2.00000 147 -3.9679 2.00000 148 -3.9455 2.00000 149 -3.8495 2.00000 150 -3.8378 2.00000 151 -3.7413 2.00000 152 -3.7247 2.00000 153 -3.5673 2.00000 154 -3.4535 2.00000 155 -2.5015 2.00000 156 -2.4474 2.00000 157 -2.2925 2.00000 158 -2.1886 2.00000 159 -1.9905 2.00000 160 -1.9674 2.00000 161 -1.4699 0.00000 162 -0.2301 0.00000 163 0.0172 0.00000 164 0.4222 0.00000 165 1.0165 0.00000 166 1.2521 0.00000 167 1.6090 0.00000 168 1.8333 0.00000 169 1.9508 0.00000 170 1.9846 0.00000 171 2.0238 0.00000 172 2.3102 0.00000 173 2.4554 0.00000 174 2.4603 0.00000 175 2.6556 0.00000 176 2.7614 0.00000 177 2.8873 0.00000 178 2.9097 0.00000 179 2.9493 0.00000 180 2.9958 0.00000 181 3.0194 0.00000 182 3.1762 0.00000 183 3.2417 0.00000 184 3.3051 0.00000 185 3.4391 0.00000 186 3.4761 0.00000 187 3.4979 0.00000 188 3.7086 0.00000 189 3.7377 0.00000 190 3.7745 0.00000 191 3.8329 0.00000 192 3.9386 0.00000 193 4.0999 0.00000 194 4.1229 0.00000 195 4.1471 0.00000 196 4.2036 0.00000 197 4.2406 0.00000 198 4.4539 0.00000 199 4.4767 0.00000 200 4.5453 0.00000 201 4.7357 0.00000 202 5.0232 0.00000 203 5.0413 0.00000 204 5.0605 0.00000 205 5.1401 0.00000 206 5.2105 0.00000 207 5.2113 0.00000 208 5.3021 0.00000 209 5.3176 0.00000 210 5.3647 0.00000 211 5.4420 0.00000 212 5.4952 0.00000 213 5.5160 0.00000 214 5.5571 0.00000 215 5.6283 0.00000 216 5.6634 0.00000 217 5.7322 0.00000 218 5.7806 0.00000 219 5.7937 0.00000 220 5.8251 0.00000 221 5.8457 0.00000 222 5.9386 0.00000 223 5.9805 0.00000 224 6.0425 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5593 2.00000 2 -28.5502 2.00000 3 -26.3356 2.00000 4 -26.3302 2.00000 5 -25.7341 2.00000 6 -25.6886 2.00000 7 -25.5364 2.00000 8 -25.4964 2.00000 9 -25.4030 2.00000 10 -25.2878 2.00000 11 -25.0951 2.00000 12 -25.0708 2.00000 13 -24.7034 2.00000 14 -24.6918 2.00000 15 -24.4894 2.00000 16 -24.4784 2.00000 17 -24.4758 2.00000 18 -24.4607 2.00000 19 -24.2472 2.00000 20 -24.2161 2.00000 21 -24.1562 2.00000 22 -24.0808 2.00000 23 -23.3460 2.00000 24 -23.3326 2.00000 25 -23.2325 2.00000 26 -23.2305 2.00000 27 -22.1957 2.00000 28 -22.1948 2.00000 29 -21.8923 2.00000 30 -21.8909 2.00000 31 -21.6402 2.00000 32 -21.6008 2.00000 33 -21.2884 2.00000 34 -21.2364 2.00000 35 -20.4125 2.00000 36 -20.3764 2.00000 37 -20.3345 2.00000 38 -20.3238 2.00000 39 -20.1286 2.00000 40 -20.0924 2.00000 41 -14.8364 2.00000 42 -14.6636 2.00000 43 -14.1758 2.00000 44 -14.1628 2.00000 45 -13.8939 2.00000 46 -13.8194 2.00000 47 -13.3705 2.00000 48 -13.2900 2.00000 49 -13.1154 2.00000 50 -13.0750 2.00000 51 -12.8155 2.00000 52 -12.7915 2.00000 53 -12.5957 2.00000 54 -12.5370 2.00000 55 -11.9906 2.00000 56 -11.9550 2.00000 57 -11.6298 2.00000 58 -11.5525 2.00000 59 -11.5371 2.00000 60 -11.3031 2.00000 61 -11.2812 2.00000 62 -11.2779 2.00000 63 -11.0290 2.00000 64 -10.9463 2.00000 65 -10.8459 2.00000 66 -10.8076 2.00000 67 -10.7806 2.00000 68 -10.6693 2.00000 69 -10.5701 2.00000 70 -10.5043 2.00000 71 -10.3196 2.00000 72 -10.2623 2.00000 73 -10.1429 2.00000 74 -10.1183 2.00000 75 -10.0807 2.00000 76 -10.0285 2.00000 77 -10.0012 2.00000 78 -9.9998 2.00000 79 -9.7560 2.00000 80 -9.7556 2.00000 81 -9.7232 2.00000 82 -9.6197 2.00000 83 -9.5629 2.00000 84 -9.4651 2.00000 85 -9.1474 2.00000 86 -8.9150 2.00000 87 -8.8372 2.00000 88 -8.7260 2.00000 89 -8.6028 2.00000 90 -8.5646 2.00000 91 -8.3951 2.00000 92 -8.3730 2.00000 93 -8.3397 2.00000 94 -8.3139 2.00000 95 -8.2459 2.00000 96 -8.1882 2.00000 97 -8.1432 2.00000 98 -8.1301 2.00000 99 -8.0880 2.00000 100 -8.0580 2.00000 101 -8.0419 2.00000 102 -8.0004 2.00000 103 -7.9719 2.00000 104 -7.8649 2.00000 105 -7.8467 2.00000 106 -7.7907 2.00000 107 -7.7888 2.00000 108 -7.7283 2.00000 109 -7.6818 2.00000 110 -7.5764 2.00000 111 -7.5442 2.00000 112 -7.5425 2.00000 113 -7.5005 2.00000 114 -7.4994 2.00000 115 -7.1176 2.00000 116 -7.0644 2.00000 117 -6.8470 2.00000 118 -6.8468 2.00000 119 -6.7724 2.00000 120 -6.7397 2.00000 121 -6.7318 2.00000 122 -6.6946 2.00000 123 -6.4546 2.00000 124 -6.4458 2.00000 125 -6.3799 2.00000 126 -6.3633 2.00000 127 -6.3144 2.00000 128 -6.2427 2.00000 129 -6.2164 2.00000 130 -6.1899 2.00000 131 -6.1247 2.00000 132 -6.1018 2.00000 133 -5.4548 2.00000 134 -5.4288 2.00000 135 -5.3456 2.00000 136 -5.2708 2.00000 137 -5.0684 2.00000 138 -5.0315 2.00000 139 -4.8776 2.00000 140 -4.8298 2.00000 141 -4.5497 2.00000 142 -4.5422 2.00000 143 -4.4121 2.00000 144 -4.3437 2.00000 145 -4.3098 2.00000 146 -4.2819 2.00000 147 -3.9823 2.00000 148 -3.9765 2.00000 149 -3.8304 2.00000 150 -3.8084 2.00000 151 -3.7443 2.00000 152 -3.7440 2.00000 153 -3.5291 2.00000 154 -3.4719 2.00000 155 -2.4750 2.00000 156 -2.4495 2.00000 157 -2.2636 2.00000 158 -2.2122 2.00000 159 -1.9913 2.00000 160 -1.9802 2.00000 161 -1.1154 0.00000 162 -0.3992 0.00000 163 0.3569 0.00000 164 0.5561 0.00000 165 0.7233 0.00000 166 1.2452 0.00000 167 1.4523 0.00000 168 1.6927 0.00000 169 1.8576 0.00000 170 1.8897 0.00000 171 2.1739 0.00000 172 2.3486 0.00000 173 2.4626 0.00000 174 2.4888 0.00000 175 2.5735 0.00000 176 2.7062 0.00000 177 2.8426 0.00000 178 2.8741 0.00000 179 3.0476 0.00000 180 3.0794 0.00000 181 3.1036 0.00000 182 3.1632 0.00000 183 3.3036 0.00000 184 3.3684 0.00000 185 3.3981 0.00000 186 3.4659 0.00000 187 3.5227 0.00000 188 3.5761 0.00000 189 3.7779 0.00000 190 3.8450 0.00000 191 3.9393 0.00000 192 3.9941 0.00000 193 4.2165 0.00000 194 4.2671 0.00000 195 4.3342 0.00000 196 4.3603 0.00000 197 4.3730 0.00000 198 4.5079 0.00000 199 4.6008 0.00000 200 4.6291 0.00000 201 4.7581 0.00000 202 4.7887 0.00000 203 4.8737 0.00000 204 5.0061 0.00000 205 5.0394 0.00000 206 5.0924 0.00000 207 5.1313 0.00000 208 5.2373 0.00000 209 5.2660 0.00000 210 5.3652 0.00000 211 5.4135 0.00000 212 5.4214 0.00000 213 5.5606 0.00000 214 5.5756 0.00000 215 5.6510 0.00000 216 5.6794 0.00000 217 5.7334 0.00000 218 5.7632 0.00000 219 5.8051 0.00000 220 5.8189 0.00000 221 5.8884 0.00000 222 5.9130 0.00000 223 6.0198 0.00000 224 6.0385 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5569 2.00000 2 -28.5569 2.00000 3 -26.3333 2.00000 4 -26.3333 2.00000 5 -25.6999 2.00000 6 -25.6999 2.00000 7 -25.5741 2.00000 8 -25.5741 2.00000 9 -25.2546 2.00000 10 -25.2546 2.00000 11 -25.1123 2.00000 12 -25.1123 2.00000 13 -24.6460 2.00000 14 -24.6460 2.00000 15 -24.4847 2.00000 16 -24.4847 2.00000 17 -24.4101 2.00000 18 -24.4101 2.00000 19 -24.3603 2.00000 20 -24.3603 2.00000 21 -24.1228 2.00000 22 -24.1228 2.00000 23 -23.3373 2.00000 24 -23.3373 2.00000 25 -23.2328 2.00000 26 -23.2328 2.00000 27 -22.1989 2.00000 28 -22.1989 2.00000 29 -21.8559 2.00000 30 -21.8559 2.00000 31 -21.6481 2.00000 32 -21.6481 2.00000 33 -21.2733 2.00000 34 -21.2733 2.00000 35 -20.3963 2.00000 36 -20.3963 2.00000 37 -20.3143 2.00000 38 -20.3143 2.00000 39 -20.1165 2.00000 40 -20.1165 2.00000 41 -14.7209 2.00000 42 -14.7209 2.00000 43 -14.1683 2.00000 44 -14.1683 2.00000 45 -13.6588 2.00000 46 -13.6588 2.00000 47 -13.4812 2.00000 48 -13.4812 2.00000 49 -12.9367 2.00000 50 -12.9367 2.00000 51 -12.8324 2.00000 52 -12.8324 2.00000 53 -12.6656 2.00000 54 -12.6656 2.00000 55 -11.9304 2.00000 56 -11.9304 2.00000 57 -11.6963 2.00000 58 -11.6963 2.00000 59 -11.5142 2.00000 60 -11.5142 2.00000 61 -11.3051 2.00000 62 -11.3051 2.00000 63 -10.9886 2.00000 64 -10.9886 2.00000 65 -10.8224 2.00000 66 -10.8224 2.00000 67 -10.7708 2.00000 68 -10.7708 2.00000 69 -10.5732 2.00000 70 -10.5732 2.00000 71 -10.3413 2.00000 72 -10.3413 2.00000 73 -10.1301 2.00000 74 -10.1301 2.00000 75 -10.0495 2.00000 76 -10.0495 2.00000 77 -9.8661 2.00000 78 -9.8661 2.00000 79 -9.7603 2.00000 80 -9.7603 2.00000 81 -9.6994 2.00000 82 -9.6994 2.00000 83 -9.5907 2.00000 84 -9.5907 2.00000 85 -9.0096 2.00000 86 -9.0096 2.00000 87 -8.7219 2.00000 88 -8.7219 2.00000 89 -8.5292 2.00000 90 -8.5292 2.00000 91 -8.4739 2.00000 92 -8.4739 2.00000 93 -8.3349 2.00000 94 -8.3349 2.00000 95 -8.2004 2.00000 96 -8.2004 2.00000 97 -8.1465 2.00000 98 -8.1465 2.00000 99 -8.0457 2.00000 100 -8.0457 2.00000 101 -7.9939 2.00000 102 -7.9939 2.00000 103 -7.8782 2.00000 104 -7.8782 2.00000 105 -7.7936 2.00000 106 -7.7936 2.00000 107 -7.7563 2.00000 108 -7.7563 2.00000 109 -7.6103 2.00000 110 -7.6103 2.00000 111 -7.5247 2.00000 112 -7.5247 2.00000 113 -7.4997 2.00000 114 -7.4997 2.00000 115 -7.1297 2.00000 116 -7.1297 2.00000 117 -6.8984 2.00000 118 -6.8984 2.00000 119 -6.7361 2.00000 120 -6.7361 2.00000 121 -6.7202 2.00000 122 -6.7202 2.00000 123 -6.4727 2.00000 124 -6.4727 2.00000 125 -6.3446 2.00000 126 -6.3446 2.00000 127 -6.2478 2.00000 128 -6.2478 2.00000 129 -6.1940 2.00000 130 -6.1940 2.00000 131 -6.0483 2.00000 132 -6.0483 2.00000 133 -5.3831 2.00000 134 -5.3831 2.00000 135 -5.3150 2.00000 136 -5.3150 2.00000 137 -5.0761 2.00000 138 -5.0761 2.00000 139 -4.8384 2.00000 140 -4.8384 2.00000 141 -4.5298 2.00000 142 -4.5298 2.00000 143 -4.3700 2.00000 144 -4.3700 2.00000 145 -4.3061 2.00000 146 -4.3061 2.00000 147 -3.9701 2.00000 148 -3.9701 2.00000 149 -3.8132 2.00000 150 -3.8132 2.00000 151 -3.7635 2.00000 152 -3.7635 2.00000 153 -3.5043 2.00000 154 -3.5043 2.00000 155 -2.4670 2.00000 156 -2.4670 2.00000 157 -2.2404 2.00000 158 -2.2404 2.00000 159 -1.9837 2.00000 160 -1.9837 2.00000 161 -1.0346 0.00000 162 -1.0346 0.00000 163 0.4139 0.00000 164 0.4139 0.00000 165 1.2508 0.00000 166 1.2508 0.00000 167 1.5873 0.00000 168 1.5873 0.00000 169 1.9719 0.00000 170 1.9719 0.00000 171 2.1960 0.00000 172 2.1960 0.00000 173 2.5083 0.00000 174 2.5083 0.00000 175 2.6452 0.00000 176 2.6452 0.00000 177 2.8900 0.00000 178 2.8900 0.00000 179 2.9737 0.00000 180 2.9737 0.00000 181 3.0996 0.00000 182 3.0996 0.00000 183 3.2118 0.00000 184 3.2118 0.00000 185 3.4706 0.00000 186 3.4706 0.00000 187 3.5731 0.00000 188 3.5731 0.00000 189 3.6613 0.00000 190 3.6613 0.00000 191 3.8954 0.00000 192 3.8954 0.00000 193 4.2669 0.00000 194 4.2669 0.00000 195 4.3595 0.00000 196 4.3595 0.00000 197 4.4830 0.00000 198 4.4830 0.00000 199 4.6131 0.00000 200 4.6131 0.00000 201 4.8201 0.00000 202 4.8201 0.00000 203 4.9180 0.00000 204 4.9180 0.00000 205 4.9937 0.00000 206 4.9937 0.00000 207 5.2093 0.00000 208 5.2093 0.00000 209 5.2661 0.00000 210 5.2661 0.00000 211 5.4548 0.00000 212 5.4548 0.00000 213 5.5031 0.00000 214 5.5031 0.00000 215 5.6016 0.00000 216 5.6016 0.00000 217 5.7387 0.00000 218 5.7387 0.00000 219 5.8720 0.00000 220 5.8720 0.00000 221 5.9218 0.00000 222 5.9218 0.00000 223 6.0050 0.00000 224 6.0050 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5548 2.00000 2 -28.5546 2.00000 3 -26.3340 2.00000 4 -26.3316 2.00000 5 -25.6944 2.00000 6 -25.6807 2.00000 7 -25.5998 2.00000 8 -25.5877 2.00000 9 -25.2503 2.00000 10 -25.2307 2.00000 11 -25.1364 2.00000 12 -25.1269 2.00000 13 -24.7104 2.00000 14 -24.7036 2.00000 15 -24.4848 2.00000 16 -24.4831 2.00000 17 -24.4727 2.00000 18 -24.4582 2.00000 19 -24.2355 2.00000 20 -24.2313 2.00000 21 -24.1147 2.00000 22 -24.1110 2.00000 23 -23.3454 2.00000 24 -23.3325 2.00000 25 -23.2323 2.00000 26 -23.2317 2.00000 27 -22.1964 2.00000 28 -22.1942 2.00000 29 -21.9011 2.00000 30 -21.8874 2.00000 31 -21.6309 2.00000 32 -21.5985 2.00000 33 -21.2919 2.00000 34 -21.2390 2.00000 35 -20.4152 2.00000 36 -20.3756 2.00000 37 -20.3302 2.00000 38 -20.3263 2.00000 39 -20.1354 2.00000 40 -20.0855 2.00000 41 -14.7830 2.00000 42 -14.7526 2.00000 43 -14.1751 2.00000 44 -14.1613 2.00000 45 -13.7698 2.00000 46 -13.7592 2.00000 47 -13.4439 2.00000 48 -13.4005 2.00000 49 -13.1188 2.00000 50 -13.0824 2.00000 51 -12.8367 2.00000 52 -12.7933 2.00000 53 -12.5699 2.00000 54 -12.5698 2.00000 55 -11.8847 2.00000 56 -11.8028 2.00000 57 -11.7130 2.00000 58 -11.6904 2.00000 59 -11.4875 2.00000 60 -11.3425 2.00000 61 -11.3354 2.00000 62 -11.1830 2.00000 63 -11.0200 2.00000 64 -10.9480 2.00000 65 -10.8514 2.00000 66 -10.8391 2.00000 67 -10.7915 2.00000 68 -10.6919 2.00000 69 -10.6120 2.00000 70 -10.4357 2.00000 71 -10.2938 2.00000 72 -10.2444 2.00000 73 -10.1239 2.00000 74 -10.1230 2.00000 75 -10.0728 2.00000 76 -10.0186 2.00000 77 -10.0099 2.00000 78 -9.9851 2.00000 79 -9.7282 2.00000 80 -9.7185 2.00000 81 -9.7104 2.00000 82 -9.6888 2.00000 83 -9.5505 2.00000 84 -9.5410 2.00000 85 -9.0946 2.00000 86 -9.0466 2.00000 87 -8.7697 2.00000 88 -8.7654 2.00000 89 -8.6437 2.00000 90 -8.5728 2.00000 91 -8.3945 2.00000 92 -8.3668 2.00000 93 -8.3198 2.00000 94 -8.3109 2.00000 95 -8.2211 2.00000 96 -8.2102 2.00000 97 -8.1420 2.00000 98 -8.1341 2.00000 99 -8.1260 2.00000 100 -8.0862 2.00000 101 -8.0180 2.00000 102 -8.0020 2.00000 103 -7.9081 2.00000 104 -7.8788 2.00000 105 -7.8039 2.00000 106 -7.7917 2.00000 107 -7.7004 2.00000 108 -7.6836 2.00000 109 -7.6373 2.00000 110 -7.6027 2.00000 111 -7.5882 2.00000 112 -7.5151 2.00000 113 -7.5002 2.00000 114 -7.4620 2.00000 115 -7.2142 2.00000 116 -7.0698 2.00000 117 -7.0090 2.00000 118 -6.7915 2.00000 119 -6.7748 2.00000 120 -6.7426 2.00000 121 -6.7271 2.00000 122 -6.6645 2.00000 123 -6.4953 2.00000 124 -6.4139 2.00000 125 -6.3932 2.00000 126 -6.3161 2.00000 127 -6.3104 2.00000 128 -6.2565 2.00000 129 -6.2167 2.00000 130 -6.2081 2.00000 131 -6.1094 2.00000 132 -6.1085 2.00000 133 -5.4842 2.00000 134 -5.3968 2.00000 135 -5.3326 2.00000 136 -5.2509 2.00000 137 -5.0628 2.00000 138 -5.0268 2.00000 139 -4.8895 2.00000 140 -4.8551 2.00000 141 -4.5734 2.00000 142 -4.4764 2.00000 143 -4.4426 2.00000 144 -4.3659 2.00000 145 -4.2935 2.00000 146 -4.2785 2.00000 147 -3.9780 2.00000 148 -3.9704 2.00000 149 -3.8599 2.00000 150 -3.7887 2.00000 151 -3.7587 2.00000 152 -3.7504 2.00000 153 -3.5112 2.00000 154 -3.4736 2.00000 155 -2.4852 2.00000 156 -2.4475 2.00000 157 -2.2749 2.00000 158 -2.1961 2.00000 159 -1.9945 2.00000 160 -1.9728 2.00000 161 -0.8126 0.00000 162 -0.7259 0.00000 163 0.2847 0.00000 164 0.3121 0.00000 165 1.0156 0.00000 166 1.0536 0.00000 167 1.5286 0.00000 168 1.7085 0.00000 169 2.0555 0.00000 170 2.0978 0.00000 171 2.2719 0.00000 172 2.2962 0.00000 173 2.4318 0.00000 174 2.5597 0.00000 175 2.6854 0.00000 176 2.7009 0.00000 177 2.7969 0.00000 178 2.9156 0.00000 179 3.0336 0.00000 180 3.1114 0.00000 181 3.1173 0.00000 182 3.1563 0.00000 183 3.2595 0.00000 184 3.2711 0.00000 185 3.3437 0.00000 186 3.4605 0.00000 187 3.5370 0.00000 188 3.5734 0.00000 189 3.6662 0.00000 190 3.6949 0.00000 191 3.9314 0.00000 192 3.9476 0.00000 193 4.1500 0.00000 194 4.1536 0.00000 195 4.2978 0.00000 196 4.3978 0.00000 197 4.5124 0.00000 198 4.5245 0.00000 199 4.6641 0.00000 200 4.6727 0.00000 201 4.7869 0.00000 202 4.8309 0.00000 203 4.8476 0.00000 204 4.9522 0.00000 205 4.9551 0.00000 206 4.9964 0.00000 207 5.0685 0.00000 208 5.1698 0.00000 209 5.2070 0.00000 210 5.3286 0.00000 211 5.4037 0.00000 212 5.4623 0.00000 213 5.5725 0.00000 214 5.5987 0.00000 215 5.6386 0.00000 216 5.6396 0.00000 217 5.6752 0.00000 218 5.7053 0.00000 219 5.7590 0.00000 220 5.8371 0.00000 221 5.8523 0.00000 222 5.9016 0.00000 223 5.9244 0.00000 224 5.9808 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.004 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288940 Edisp (eV): -5.34752 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79516.40597 79946.81998-86470.94455 -387.88293 369.88536 331.52169 Hartree 84301.36770 84630.75546-78694.94229 -206.94648 178.03277 195.58856 E(xc) -1470.81122 -1470.13412 -1473.68554 -0.92892 1.01596 0.89963 Local ************************160803.33153 561.63852 -509.16389 -500.33737 n-local -843.22342 -834.84187 -857.20464 -2.45351 0.60829 0.99341 augment 207.65098 208.37551 219.77287 2.10907 -2.52707 -1.62445 Kinetic 6077.28387 6073.47502 6264.02656 34.73647 -37.46793 -27.71406 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79263 -6.64037 -5.93049 0.11142 -0.07429 -0.00882 ------------------------------------------------------------------------------------- Total 3.48714 0.54320 -2.83790 0.38363 0.30921 -0.68142 in kB 3.01011 0.46889 -2.44968 0.33115 0.26691 -0.58820 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.368E+01 0.430E+00 0.147E+03 -.292E+01 -.920E-01 -.148E+03 -.781E+00 -.357E+00 0.139E+01 0.560E-04 -.109E-03 -.572E-03 0.368E+01 0.430E+00 0.147E+03 -.292E+01 -.920E-01 -.148E+03 -.781E+00 -.357E+00 0.139E+01 0.560E-04 -.109E-03 -.572E-03 -.125E+01 0.997E+00 -.282E+03 0.105E+01 -.163E+01 0.281E+03 0.200E+00 0.637E+00 0.110E+01 -.266E-03 0.307E-04 -.970E-03 -.125E+01 0.997E+00 -.282E+03 0.105E+01 -.163E+01 0.281E+03 0.200E+00 0.637E+00 0.110E+01 -.266E-03 0.307E-04 -.970E-03 -.587E+01 -.465E+01 -.293E+03 0.481E+01 0.625E+01 0.287E+03 0.107E+01 -.161E+01 0.588E+01 0.131E-02 -.292E-03 -.242E-03 0.330E+01 0.318E+01 0.995E+03 -.451E+01 -.607E+01 -.100E+04 0.124E+01 0.291E+01 0.595E+01 -.174E-02 0.190E-03 -.168E-02 -.587E+01 -.465E+01 -.293E+03 0.481E+01 0.625E+01 0.287E+03 0.107E+01 -.161E+01 0.588E+01 0.131E-02 -.292E-03 -.242E-03 0.330E+01 0.318E+01 0.995E+03 -.451E+01 -.607E+01 -.100E+04 0.124E+01 0.291E+01 0.595E+01 -.174E-02 0.190E-03 -.168E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.179E+03 -.358E+02 0.222E+02 0.940E+01 -.227E-02 0.195E-02 0.113E-02 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.198E+02 -.531E-03 0.383E-03 -.261E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.179E+03 -.358E+02 0.222E+02 0.940E+01 -.227E-02 0.195E-02 0.113E-02 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.254E+02 0.198E+02 -.531E-03 0.383E-03 -.261E-02 -.859E+01 -.848E+02 -.871E+03 0.981E+01 0.951E+02 0.902E+03 -.124E+01 -.103E+02 -.306E+02 0.446E-03 0.287E-03 -.252E-02 -.190E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.325E+02 0.251E-02 -.336E-02 0.323E-03 -.859E+01 -.848E+02 -.871E+03 0.981E+01 0.951E+02 0.902E+03 -.124E+01 -.103E+02 -.306E+02 0.446E-03 0.287E-03 -.252E-02 -.190E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.325E+02 0.251E-02 -.336E-02 0.323E-03 -.122E+01 -.208E+03 0.237E+02 0.110E+01 0.249E+03 -.536E+02 0.905E-01 -.415E+02 0.298E+02 0.121E-02 0.588E-04 -.435E-03 0.629E+02 0.999E+02 0.477E+03 -.682E+02 -.113E+03 -.447E+03 0.527E+01 0.134E+02 -.297E+02 0.934E-03 -.166E-03 -.305E-03 -.122E+01 -.208E+03 0.237E+02 0.110E+01 0.249E+03 -.536E+02 0.905E-01 -.415E+02 0.298E+02 0.121E-02 0.588E-04 -.435E-03 0.629E+02 0.999E+02 0.477E+03 -.682E+02 -.113E+03 -.447E+03 0.527E+01 0.134E+02 -.297E+02 0.934E-03 -.166E-03 -.305E-03 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.261E+02 0.935E+01 0.196E-02 0.860E-03 -.152E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.726E+01 0.339E-02 0.128E-02 0.474E-03 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.212E+03 0.346E+02 0.261E+02 0.935E+01 0.196E-02 0.860E-03 -.152E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.203E+02 0.726E+01 0.339E-02 0.128E-02 0.474E-03 -.113E+02 -.169E+02 0.201E+03 -.887E+00 0.107E+02 -.237E+03 0.122E+02 0.622E+01 0.362E+02 0.194E-02 -.860E-03 -.147E-02 0.205E+02 0.288E+02 0.603E+03 -.117E+02 -.400E+02 -.576E+03 -.885E+01 0.112E+02 -.272E+02 0.276E-02 -.208E-02 0.428E-04 -.113E+02 -.169E+02 0.201E+03 -.887E+00 0.107E+02 -.237E+03 0.122E+02 0.622E+01 0.362E+02 0.194E-02 -.860E-03 -.147E-02 0.205E+02 0.288E+02 0.603E+03 -.117E+02 -.400E+02 -.576E+03 -.885E+01 0.112E+02 -.272E+02 0.276E-02 -.208E-02 0.428E-04 -.328E+02 0.408E+02 0.941E+02 0.677E+02 -.531E+02 -.735E+02 -.350E+02 0.123E+02 -.206E+02 -.407E-03 -.412E-02 -.181E-02 0.475E+02 -.546E+02 0.752E+03 -.717E+02 0.632E+02 -.742E+03 0.242E+02 -.862E+01 -.959E+01 0.751E-03 0.120E-02 -.152E-02 -.328E+02 0.408E+02 0.941E+02 0.677E+02 -.531E+02 -.735E+02 -.350E+02 0.123E+02 -.206E+02 -.407E-03 -.412E-02 -.181E-02 0.475E+02 -.546E+02 0.752E+03 -.717E+02 0.632E+02 -.742E+03 0.242E+02 -.862E+01 -.959E+01 0.751E-03 0.120E-02 -.152E-02 0.533E+02 -.289E+02 0.178E+03 -.747E+02 0.395E+02 -.149E+03 0.214E+02 -.106E+02 -.295E+02 0.262E-02 0.149E-02 -.214E-03 -.563E+02 -.118E+02 0.511E+03 0.418E+02 -.139E+01 -.485E+03 0.145E+02 0.132E+02 -.263E+02 0.270E-02 0.515E-03 -.793E-04 0.533E+02 -.289E+02 0.178E+03 -.747E+02 0.395E+02 -.149E+03 0.214E+02 -.106E+02 -.295E+02 0.262E-02 0.149E-02 -.214E-03 -.563E+02 -.118E+02 0.511E+03 0.418E+02 -.139E+01 -.485E+03 0.145E+02 0.132E+02 -.263E+02 0.270E-02 0.515E-03 -.793E-04 0.173E+01 -.586E+01 -.767E+03 -.195E+02 0.761E+01 0.795E+03 0.178E+02 -.173E+01 -.279E+02 -.137E-02 0.139E-02 -.155E-02 0.366E+02 0.371E+01 -.109E+04 -.574E+02 0.120E+02 0.112E+04 0.209E+02 -.158E+02 -.288E+02 -.222E-02 -.185E-02 -.450E-02 0.173E+01 -.586E+01 -.767E+03 -.195E+02 0.761E+01 0.795E+03 0.178E+02 -.173E+01 -.279E+02 -.137E-02 0.139E-02 -.155E-02 0.366E+02 0.371E+01 -.109E+04 -.574E+02 0.120E+02 0.112E+04 0.209E+02 -.158E+02 -.288E+02 -.222E-02 -.185E-02 -.450E-02 0.126E+01 0.805E-01 -.776E+03 0.159E+02 0.260E+01 0.802E+03 -.172E+02 -.269E+01 -.266E+02 -.328E-02 -.886E-03 -.294E-02 -.344E+02 0.942E+01 -.108E+04 0.558E+02 0.842E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.241E-02 0.145E-02 -.265E-02 0.126E+01 0.805E-01 -.776E+03 0.159E+02 0.260E+01 0.802E+03 -.172E+02 -.269E+01 -.266E+02 -.328E-02 -.886E-03 -.294E-02 -.344E+02 0.942E+01 -.108E+04 0.558E+02 0.842E+01 0.111E+04 -.214E+02 -.178E+02 -.268E+02 -.241E-02 0.145E-02 -.265E-02 -.389E+02 -.193E+02 -.111E+04 0.697E+02 0.158E+02 0.108E+04 -.308E+02 0.351E+01 0.284E+02 -.643E-02 0.502E-02 -.643E-02 0.407E+01 -.701E+01 -.398E+03 -.272E+01 0.217E+02 0.423E+03 -.134E+01 -.147E+02 -.252E+02 -.209E-02 0.119E-03 -.482E-03 -.389E+02 -.193E+02 -.111E+04 0.697E+02 0.158E+02 0.108E+04 -.308E+02 0.351E+01 0.284E+02 -.643E-02 0.502E-02 -.643E-02 0.407E+01 -.701E+01 -.398E+03 -.272E+01 0.217E+02 0.423E+03 -.134E+01 -.147E+02 -.252E+02 -.209E-02 0.119E-03 -.482E-03 0.132E+02 -.534E+02 -.234E+02 -.153E+02 0.598E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 0.927E-05 0.692E-04 -.732E-04 0.201E+01 0.128E+02 0.174E+03 -.218E+00 -.157E+02 -.178E+03 -.178E+01 0.291E+01 0.444E+01 0.130E-03 -.248E-03 -.470E-03 0.132E+02 -.534E+02 -.234E+02 -.153E+02 0.598E+02 0.284E+02 0.219E+01 -.635E+01 -.496E+01 0.927E-05 0.692E-04 -.732E-04 0.201E+01 0.128E+02 0.174E+03 -.218E+00 -.157E+02 -.178E+03 -.178E+01 0.291E+01 0.444E+01 0.130E-03 -.248E-03 -.470E-03 -.478E+02 0.289E+02 -.777E+01 0.539E+02 -.332E+02 0.114E+02 -.600E+01 0.430E+01 -.362E+01 -.932E-05 -.733E-05 -.278E-03 0.417E+02 -.242E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.540E+01 -.511E+01 0.254E+01 -.148E-03 0.799E-04 -.275E-03 -.478E+02 0.289E+02 -.777E+01 0.539E+02 -.332E+02 0.114E+02 -.600E+01 0.430E+01 -.362E+01 -.932E-05 -.733E-05 -.278E-03 0.417E+02 -.242E+02 0.140E+03 -.471E+02 0.293E+02 -.143E+03 0.540E+01 -.511E+01 0.254E+01 -.148E-03 0.799E-04 -.275E-03 0.567E+02 0.480E+02 0.634E+02 -.626E+02 -.527E+02 -.668E+02 0.592E+01 0.469E+01 0.346E+01 0.140E-03 -.591E-04 -.186E-03 -.355E+02 -.233E+02 0.112E+03 0.417E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.545E+00 -.187E-03 -.142E-04 -.258E-03 0.567E+02 0.480E+02 0.634E+02 -.626E+02 -.527E+02 -.668E+02 0.592E+01 0.469E+01 0.346E+01 0.140E-03 -.591E-04 -.186E-03 -.355E+02 -.233E+02 0.112E+03 0.417E+02 0.271E+02 -.112E+03 -.617E+01 -.378E+01 -.545E+00 -.187E-03 -.142E-04 -.258E-03 0.257E+02 -.606E+02 0.202E+02 -.285E+02 0.681E+02 -.205E+02 0.279E+01 -.752E+01 0.340E+00 -.124E-03 0.391E-04 -.214E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.764E+00 0.566E+01 0.462E+01 -.640E-04 0.161E-03 -.199E-03 0.257E+02 -.606E+02 0.202E+02 -.285E+02 0.681E+02 -.205E+02 0.279E+01 -.752E+01 0.340E+00 -.124E-03 0.391E-04 -.214E-03 -.103E+02 0.245E+02 0.191E+03 0.111E+02 -.301E+02 -.196E+03 -.764E+00 0.566E+01 0.462E+01 -.640E-04 0.161E-03 -.199E-03 -.695E+02 -.161E+02 0.703E+02 0.770E+02 0.170E+02 -.729E+02 -.746E+01 -.907E+00 0.270E+01 -.198E-03 0.130E-03 -.190E-03 -.666E+00 -.306E+01 0.159E+03 -.249E+01 0.361E+01 -.164E+03 0.316E+01 -.537E+00 0.455E+01 0.109E-03 0.494E-04 -.158E-03 -.695E+02 -.161E+02 0.703E+02 0.770E+02 0.170E+02 -.729E+02 -.746E+01 -.907E+00 0.270E+01 -.198E-03 0.130E-03 -.190E-03 -.666E+00 -.306E+01 0.159E+03 -.249E+01 0.361E+01 -.164E+03 0.316E+01 -.537E+00 0.455E+01 0.109E-03 0.494E-04 -.158E-03 0.289E+02 0.271E+02 0.813E+02 -.310E+02 -.310E+02 -.851E+02 0.210E+01 0.387E+01 0.373E+01 -.730E-04 0.670E-04 -.265E-03 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.387E+01 0.163E+01 -.139E-03 -.121E-03 -.223E-03 0.289E+02 0.271E+02 0.813E+02 -.310E+02 -.310E+02 -.851E+02 0.210E+01 0.387E+01 0.373E+01 -.730E-04 0.670E-04 -.265E-03 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.387E+01 0.163E+01 -.139E-03 -.121E-03 -.223E-03 0.219E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.565E+01 -.126E-03 0.130E-03 -.215E-03 0.172E+02 0.612E+02 -.145E+03 -.176E+02 -.683E+02 0.142E+03 0.372E+00 0.706E+01 0.274E+01 0.450E-04 -.185E-03 -.466E-03 0.219E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.565E+01 -.126E-03 0.130E-03 -.215E-03 0.172E+02 0.612E+02 -.145E+03 -.176E+02 -.683E+02 0.142E+03 0.372E+00 0.706E+01 0.274E+01 0.450E-04 -.185E-03 -.466E-03 -.489E+02 0.141E+02 -.107E+03 0.551E+02 -.181E+02 0.105E+03 -.618E+01 0.401E+01 0.135E+01 0.150E-03 -.268E-04 -.320E-03 -.506E+02 -.206E+02 -.150E+03 0.570E+02 0.231E+02 0.147E+03 -.633E+01 -.250E+01 0.306E+01 0.231E-03 -.681E-04 -.589E-03 -.489E+02 0.141E+02 -.107E+03 0.551E+02 -.181E+02 0.105E+03 -.618E+01 0.401E+01 0.135E+01 0.150E-03 -.268E-04 -.320E-03 -.506E+02 -.206E+02 -.150E+03 0.570E+02 0.231E+02 0.147E+03 -.633E+01 -.250E+01 0.306E+01 0.231E-03 -.681E-04 -.589E-03 0.479E+02 0.156E+02 -.106E+03 -.540E+02 -.196E+02 0.105E+03 0.605E+01 0.405E+01 0.142E+01 0.364E-04 -.755E-04 -.207E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.643E+01 -.228E+01 0.321E+01 0.750E-04 0.760E-04 -.437E-03 0.479E+02 0.156E+02 -.106E+03 -.540E+02 -.196E+02 0.105E+03 0.605E+01 0.405E+01 0.142E+01 0.364E-04 -.755E-04 -.207E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.643E+01 -.228E+01 0.321E+01 0.750E-04 0.760E-04 -.437E-03 -.278E+01 -.144E+02 -.451E+02 0.388E+01 0.183E+02 0.397E+02 -.112E+01 -.383E+01 0.536E+01 0.775E-05 -.165E-03 -.140E-03 -.140E+02 0.661E+02 -.155E+03 0.142E+02 -.736E+02 0.153E+03 -.166E+00 0.748E+01 0.203E+01 -.118E-03 0.113E-03 -.491E-03 -.278E+01 -.144E+02 -.451E+02 0.388E+01 0.183E+02 0.397E+02 -.112E+01 -.383E+01 0.536E+01 0.775E-05 -.165E-03 -.140E-03 -.140E+02 0.661E+02 -.155E+03 0.142E+02 -.736E+02 0.153E+03 -.166E+00 0.748E+01 0.203E+01 -.118E-03 0.113E-03 -.491E-03 0.479E+02 -.661E+02 -.199E+03 -.529E+02 0.728E+02 0.200E+03 0.498E+01 -.672E+01 -.820E+00 -.601E-04 -.202E-03 -.707E-03 0.389E+02 0.108E+02 -.331E+01 -.456E+02 -.124E+02 -.803E+00 0.667E+01 0.155E+01 0.408E+01 -.450E-04 0.686E-04 -.683E-04 0.479E+02 -.661E+02 -.199E+03 -.529E+02 0.728E+02 0.200E+03 0.498E+01 -.672E+01 -.820E+00 -.601E-04 -.202E-03 -.707E-03 0.389E+02 0.108E+02 -.331E+01 -.456E+02 -.124E+02 -.803E+00 0.667E+01 0.155E+01 0.408E+01 -.450E-04 0.686E-04 -.683E-04 0.116E+02 0.489E+02 -.249E+03 -.128E+02 -.541E+02 0.256E+03 0.118E+01 0.527E+01 -.650E+01 -.106E-03 -.658E-04 -.478E-03 -.334E+02 0.209E+02 -.526E+01 0.398E+02 -.235E+02 0.127E+01 -.633E+01 0.258E+01 0.396E+01 -.143E-03 0.561E-04 -.152E-03 0.116E+02 0.489E+02 -.249E+03 -.128E+02 -.541E+02 0.256E+03 0.118E+01 0.527E+01 -.650E+01 -.106E-03 -.658E-04 -.478E-03 -.334E+02 0.209E+02 -.526E+01 0.398E+02 -.235E+02 0.127E+01 -.633E+01 0.258E+01 0.396E+01 -.143E-03 0.561E-04 -.152E-03 ----------------------------------------------------------------------------------------------- 0.772E+01 0.231E+02 0.155E+03 -.127E-11 -.178E-13 0.486E-11 -.772E+01 -.231E+02 -.155E+03 -.208E-02 0.461E-02 -.791E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13744 -0.16309 15.14965 -0.008352 -0.008188 -0.009250 3.46780 4.78721 15.14965 -0.008352 -0.008188 -0.009250 6.88329 9.14129 21.21738 -0.009288 0.000027 0.006116 3.27806 4.19100 21.21738 -0.009288 0.000027 0.006116 3.20838 8.19837 19.00710 0.023591 -0.016149 0.001864 3.92418 1.49336 12.66413 0.033794 0.023327 0.008069 6.81362 3.24808 19.00710 0.023591 -0.016149 0.001864 0.31895 6.44366 12.66413 0.033794 0.023327 0.008069 0.84223 2.44730 18.80279 -0.012765 -0.020366 -0.000044 6.43113 7.36725 12.31316 -0.015338 0.011666 -0.009917 4.44747 7.39759 18.80279 -0.012765 -0.020366 -0.000044 2.82589 2.41695 12.31316 -0.015338 0.011666 -0.009917 3.26560 8.72083 20.48948 -0.015888 0.002871 0.011952 4.03126 0.32349 11.82741 0.007010 -0.029199 -0.011003 6.87084 3.77054 20.48948 -0.015888 0.002871 0.011952 0.42602 5.27378 11.82741 0.007010 -0.029199 -0.011003 3.12627 9.36740 18.16079 -0.017798 0.008120 -0.011802 3.66102 0.99444 14.13553 -0.010731 -0.000243 0.022237 6.73150 4.41711 18.16079 -0.017798 0.008120 -0.011802 0.05578 5.94473 14.13553 -0.010731 -0.000243 0.022237 2.03290 7.30243 18.90273 0.022212 0.012661 -0.003458 5.22003 2.27237 12.74486 -0.014396 -0.006100 0.005888 5.63813 2.35213 18.90273 0.022212 0.012661 -0.003458 1.61480 7.22267 12.74486 -0.014396 -0.006100 0.005888 1.18481 0.62902 16.57551 0.000146 0.004675 0.007472 5.50874 8.74828 14.21142 0.008131 0.001716 0.039540 4.79005 5.57931 16.57551 0.000146 0.004675 0.007472 1.90350 3.79798 14.21142 0.008131 0.001716 0.039540 1.91287 5.07159 16.65531 -0.036962 0.024856 -0.011491 4.95238 4.63788 13.85526 -0.002955 -0.001773 0.006575 5.51811 0.12129 16.65531 -0.036962 0.024856 -0.011491 1.34715 9.58817 13.85526 -0.002955 -0.001773 0.006575 0.59583 7.73819 15.89018 -0.002989 -0.002179 0.001641 6.75409 1.87215 14.70760 0.008061 0.001677 0.007605 4.20106 2.78790 15.89018 -0.002989 -0.002179 0.001641 3.14886 6.82244 14.70760 0.008061 0.001677 0.007605 1.21623 0.58086 20.66730 0.018794 0.008613 -0.002890 1.17627 7.85924 21.98263 0.008097 -0.009461 -0.012594 4.82146 5.53116 20.66730 0.018794 0.008613 -0.002890 4.78150 2.90894 21.98263 0.008097 -0.009461 -0.012594 1.70359 5.50909 20.71234 -0.009130 -0.018912 0.025742 1.77884 2.92320 21.97259 -0.014386 0.000860 -0.015090 5.30883 0.55880 20.71234 -0.009130 -0.018912 0.025742 5.38408 7.87350 21.97259 -0.014386 0.000860 -0.015090 3.29715 5.16780 23.12662 -0.006924 0.009521 0.003782 3.26131 3.39688 19.38076 0.000434 0.001757 0.010836 6.90239 0.21751 23.12662 -0.006924 0.009521 0.003782 6.86655 8.34717 19.38076 0.000434 0.001757 0.010836 0.94201 1.36010 17.17053 0.009709 0.002016 0.002322 5.84869 8.20665 13.38461 0.020142 -0.018221 -0.028443 4.54724 6.31040 17.17053 0.009709 0.002016 0.002322 2.24346 3.25635 13.38461 0.020142 -0.018221 -0.028443 1.89300 0.12937 17.02761 0.008012 -0.001860 -0.006194 4.83442 9.39369 13.88394 -0.016139 0.015925 -0.016251 5.49824 5.07966 17.02761 0.008012 -0.001860 -0.006194 1.22919 4.44340 13.88394 -0.016139 0.015925 -0.016251 1.20413 4.53615 16.24786 0.011412 0.008212 -0.002398 5.81098 5.14727 13.92375 -0.005323 -0.019004 -0.010050 4.80937 9.48644 16.24786 0.011412 0.008212 -0.002398 2.20574 0.19698 13.92375 -0.005323 -0.019004 -0.010050 1.55502 5.98860 16.60269 0.014036 -0.025707 0.002187 5.07168 3.86050 13.23613 0.010112 0.009216 0.011751 5.16025 1.03830 16.60269 0.014036 -0.025707 0.002187 1.46644 8.81080 13.23613 0.010112 0.009216 0.011751 1.51653 7.84612 15.55362 0.001666 -0.005198 0.001930 6.16056 1.98531 13.85344 -0.008808 0.000429 -0.006854 5.12177 2.89583 15.55362 0.001666 -0.005198 0.001930 2.55532 6.93561 13.85344 -0.008808 0.000429 -0.006854 0.24727 7.03797 15.19762 0.011170 0.004396 0.005284 0.38032 2.34427 14.49854 0.016794 0.004346 -0.001755 3.85250 2.08768 15.19762 0.011170 0.004396 0.005284 3.98556 7.29457 14.49854 0.016794 0.004346 -0.001755 1.06740 1.17663 19.86849 -0.006757 -0.006822 0.004696 1.13629 6.93645 21.61131 -0.001590 0.008759 0.004727 4.67264 6.12693 19.86849 -0.006757 -0.006822 0.004696 4.74153 1.98616 21.61131 -0.001590 0.008759 0.004727 2.03603 0.04737 20.47485 -0.012718 0.007566 -0.002162 2.02105 8.18344 21.56010 -0.007853 -0.000450 -0.008000 5.64127 4.99767 20.47485 -0.012718 0.007566 -0.002162 5.62629 3.23314 21.56010 -0.007853 -0.000450 -0.008000 0.89211 4.96341 20.51088 -0.000028 -0.004698 -0.004602 0.93191 3.21581 21.53712 0.018681 -0.002644 0.014139 4.49734 0.01311 20.51088 -0.000028 -0.004698 -0.004602 4.53714 8.16611 21.53712 0.018681 -0.002644 0.014139 1.86502 6.09694 19.89663 0.006374 0.005258 -0.018248 1.79573 1.97048 21.69865 -0.007916 0.019801 0.011552 5.47025 1.14665 19.89663 0.006374 0.005258 -0.018248 5.40096 6.92078 21.69865 -0.007916 0.019801 0.011552 2.70612 5.93349 23.24159 -0.006208 0.007135 -0.005553 2.44122 3.19737 18.87207 -0.000821 -0.000942 -0.003485 6.31135 0.98320 23.24159 -0.006208 0.007135 -0.005553 6.04646 8.14766 18.87207 -0.000821 -0.000942 -0.003485 -0.46581 -0.37300 23.88330 -0.010441 -0.002209 -0.013842 0.44290 8.01901 18.88263 0.004126 -0.005080 -0.002531 3.13943 4.57730 23.88330 -0.010441 -0.002209 -0.013842 4.04814 3.06872 18.88263 0.004126 -0.005080 -0.002531 ----------------------------------------------------------------------------------- total drift: 0.001302 -0.005883 0.000114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8197112146 eV energy without entropy= -504.8197112146 energy(sigma->0) = -504.81971121 d Force = 0.9668111E-03[ 0.675E-03, 0.126E-02] d Energy = 0.9746825E-03-0.787E-05 d Force =-0.1555059E+02[-0.155E+02,-0.156E+02] d Ewald =-0.1555059E+02-0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000975 1 .order -0.000967 -0.001259 -0.000675 (g-gl).g = 0.480E-02 g.g = 0.493E-02 gl.gl = 0.449E-02 g(Force) = 0.493E-02 g(Stress)= 0.000E+00 ortho = 0.102E-03 gamma = 1.06932 trial = 0.25004 opt step = 0.53893 (harmonic = 0.53893) maximal distance =0.00577923 next E = -504.820093 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1684082E-02 (-0.6969687E-01) number of electron 319.9999997 magnetization augmentation part 24.2865863 magnetization free energy = -0.499470502015E+03 energy without entropy= -0.499470502015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1429647E-02 (-0.1560076E-02) number of electron 319.9999997 magnetization augmentation part 24.2863947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.499471931662E+03 energy without entropy= -0.499471931662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8713586E-04 (-0.3577868E-04) number of electron 319.9999997 magnetization augmentation part 24.2869296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 0.9510 1.7915 free energy = -0.499471844527E+03 energy without entropy= -0.499471844527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4024987E-06 (-0.1848503E-04) number of electron 319.9999997 magnetization augmentation part 24.2868817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.2423 1.0188 1.0188 free energy = -0.499471844929E+03 energy without entropy= -0.499471844929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 415( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5024966E-05 (-0.3281472E-05) number of electron 319.9999997 magnetization augmentation part 24.2868817 magnetization free energy = -0.499471849954E+03 energy without entropy= -0.499471849954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6474 2 -41.6474 3 -44.6588 4 -44.6588 5-100.1106 6 -96.0801 7-100.1106 8 -96.0801 9 -79.8738 10 -75.7423 11 -79.8738 12 -75.7423 13 -80.2084 14 -75.3567 15 -80.2084 16 -75.3567 17 -79.4431 18 -76.2106 19 -79.4431 20 -76.2106 21 -79.8084 22 -75.9839 23 -79.8084 24 -75.9839 25 -78.5641 26 -77.1437 27 -78.5641 28 -77.1437 29 -78.5334 30 -76.6599 31 -78.5334 32 -76.6599 33 -77.5638 34 -77.3304 35 -77.5638 36 -77.3304 37 -80.8007 38 -80.7502 39 -80.8007 40 -80.7502 41 -80.7561 42 -80.5991 43 -80.7561 44 -80.5991 45 -81.6381 46 -79.9216 47 -81.6381 48 -79.9216 49 -42.5217 50 -39.4057 51 -42.5217 52 -39.4057 53 -42.3185 54 -40.6173 55 -42.3185 56 -40.6173 57 -42.3516 58 -39.8911 59 -42.3516 60 -39.8911 61 -42.0732 62 -39.7976 63 -42.0732 64 -39.7976 65 -41.3920 66 -39.6748 67 -41.3920 68 -39.6748 69 -40.0190 70 -41.0767 71 -40.0190 72 -41.0767 73 -43.7842 74 -44.1872 75 -43.7842 76 -44.1872 77 -44.1645 78 -44.1495 79 -44.1645 80 -44.1495 81 -44.1097 82 -44.0728 83 -44.1097 84 -44.0728 85 -43.5371 86 -44.0864 87 -43.5371 88 -44.0864 89 -45.4540 90 -43.3215 91 -45.4540 92 -43.3215 93 -45.4638 94 -43.2627 95 -45.4638 96 -43.2627 E-fermi : -1.7287 XC(G=0): -4.2259 alpha+bet : -3.1374 Fermi energy: -1.7287058528 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5685 2.00000 2 -28.5503 2.00000 3 -26.3378 2.00000 4 -26.3271 2.00000 5 -25.7525 2.00000 6 -25.6580 2.00000 7 -25.5647 2.00000 8 -25.4798 2.00000 9 -25.4483 2.00000 10 -25.2184 2.00000 11 -25.1040 2.00000 12 -25.0535 2.00000 13 -24.6520 2.00000 14 -24.6438 2.00000 15 -24.4996 2.00000 16 -24.4778 2.00000 17 -24.4324 2.00000 18 -24.4076 2.00000 19 -24.3666 2.00000 20 -24.3537 2.00000 21 -24.1676 2.00000 22 -24.0721 2.00000 23 -23.3526 2.00000 24 -23.3257 2.00000 25 -23.2382 2.00000 26 -23.2336 2.00000 27 -22.1963 2.00000 28 -22.1951 2.00000 29 -21.8558 2.00000 30 -21.8510 2.00000 31 -21.6837 2.00000 32 -21.6023 2.00000 33 -21.3277 2.00000 34 -21.2187 2.00000 35 -20.4359 2.00000 36 -20.3686 2.00000 37 -20.3303 2.00000 38 -20.3032 2.00000 39 -20.1606 2.00000 40 -20.0882 2.00000 41 -14.8614 2.00000 42 -14.4728 2.00000 43 -14.1803 2.00000 44 -14.1556 2.00000 45 -13.8935 2.00000 46 -13.7707 2.00000 47 -13.5155 2.00000 48 -13.1734 2.00000 49 -12.9796 2.00000 50 -12.8603 2.00000 51 -12.8577 2.00000 52 -12.8569 2.00000 53 -12.6357 2.00000 54 -12.6054 2.00000 55 -12.0635 2.00000 56 -11.8717 2.00000 57 -11.8257 2.00000 58 -11.6820 2.00000 59 -11.6380 2.00000 60 -11.3395 2.00000 61 -11.3162 2.00000 62 -11.2495 2.00000 63 -11.0910 2.00000 64 -10.9549 2.00000 65 -10.8425 2.00000 66 -10.7517 2.00000 67 -10.7371 2.00000 68 -10.7142 2.00000 69 -10.6066 2.00000 70 -10.5195 2.00000 71 -10.4112 2.00000 72 -10.2994 2.00000 73 -10.2215 2.00000 74 -10.0798 2.00000 75 -10.0557 2.00000 76 -10.0524 2.00000 77 -10.0090 2.00000 78 -9.7885 2.00000 79 -9.7698 2.00000 80 -9.7477 2.00000 81 -9.7394 2.00000 82 -9.6564 2.00000 83 -9.6168 2.00000 84 -9.5002 2.00000 85 -9.1830 2.00000 86 -8.9016 2.00000 87 -8.7691 2.00000 88 -8.6920 2.00000 89 -8.5494 2.00000 90 -8.5020 2.00000 91 -8.4859 2.00000 92 -8.3832 2.00000 93 -8.3814 2.00000 94 -8.3253 2.00000 95 -8.2488 2.00000 96 -8.2318 2.00000 97 -8.1310 2.00000 98 -8.1154 2.00000 99 -8.0152 2.00000 100 -7.9953 2.00000 101 -7.9403 2.00000 102 -7.9359 2.00000 103 -7.9269 2.00000 104 -7.8848 2.00000 105 -7.8642 2.00000 106 -7.8508 2.00000 107 -7.7856 2.00000 108 -7.7715 2.00000 109 -7.7489 2.00000 110 -7.5667 2.00000 111 -7.5574 2.00000 112 -7.5263 2.00000 113 -7.4998 2.00000 114 -7.3455 2.00000 115 -7.1887 2.00000 116 -6.9820 2.00000 117 -6.8313 2.00000 118 -6.8140 2.00000 119 -6.8112 2.00000 120 -6.7704 2.00000 121 -6.7279 2.00000 122 -6.6956 2.00000 123 -6.5414 2.00000 124 -6.5300 2.00000 125 -6.3696 2.00000 126 -6.3541 2.00000 127 -6.2720 2.00000 128 -6.2625 2.00000 129 -6.2139 2.00000 130 -6.0959 2.00000 131 -6.0714 2.00000 132 -6.0140 2.00000 133 -5.4225 2.00000 134 -5.3865 2.00000 135 -5.3746 2.00000 136 -5.2629 2.00000 137 -5.1023 2.00000 138 -5.0354 2.00000 139 -4.9051 2.00000 140 -4.7878 2.00000 141 -4.5550 2.00000 142 -4.5293 2.00000 143 -4.4815 2.00000 144 -4.3179 2.00000 145 -4.3040 2.00000 146 -4.2147 2.00000 147 -3.9695 2.00000 148 -3.9470 2.00000 149 -3.8547 2.00000 150 -3.8409 2.00000 151 -3.7447 2.00000 152 -3.7298 2.00000 153 -3.5694 2.00000 154 -3.4568 2.00000 155 -2.5065 2.00000 156 -2.4528 2.00000 157 -2.2952 2.00000 158 -2.1917 2.00000 159 -1.9938 2.00000 160 -1.9709 2.00000 161 -1.4680 0.00000 162 -0.2286 0.00000 163 0.0201 0.00000 164 0.4247 0.00000 165 1.0186 0.00000 166 1.2534 0.00000 167 1.6140 0.00000 168 1.8342 0.00000 169 1.9536 0.00000 170 1.9861 0.00000 171 2.0263 0.00000 172 2.3116 0.00000 173 2.4571 0.00000 174 2.4607 0.00000 175 2.6550 0.00000 176 2.7737 0.00000 177 2.8937 0.00000 178 2.9128 0.00000 179 2.9532 0.00000 180 2.9967 0.00000 181 3.0195 0.00000 182 3.1788 0.00000 183 3.2433 0.00000 184 3.3095 0.00000 185 3.4426 0.00000 186 3.4782 0.00000 187 3.5027 0.00000 188 3.7108 0.00000 189 3.7394 0.00000 190 3.7735 0.00000 191 3.8355 0.00000 192 3.9407 0.00000 193 4.1035 0.00000 194 4.1258 0.00000 195 4.1476 0.00000 196 4.2034 0.00000 197 4.2418 0.00000 198 4.4610 0.00000 199 4.4781 0.00000 200 4.5476 0.00000 201 4.7390 0.00000 202 5.0256 0.00000 203 5.0435 0.00000 204 5.0632 0.00000 205 5.1415 0.00000 206 5.2120 0.00000 207 5.2127 0.00000 208 5.3041 0.00000 209 5.3170 0.00000 210 5.3649 0.00000 211 5.4444 0.00000 212 5.4954 0.00000 213 5.5190 0.00000 214 5.5566 0.00000 215 5.6295 0.00000 216 5.6653 0.00000 217 5.7319 0.00000 218 5.7805 0.00000 219 5.7947 0.00000 220 5.8275 0.00000 221 5.8444 0.00000 222 5.9386 0.00000 223 5.9862 0.00000 224 6.0430 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5618 2.00000 2 -28.5527 2.00000 3 -26.3346 2.00000 4 -26.3292 2.00000 5 -25.7347 2.00000 6 -25.6899 2.00000 7 -25.5393 2.00000 8 -25.4988 2.00000 9 -25.4020 2.00000 10 -25.2879 2.00000 11 -25.0961 2.00000 12 -25.0716 2.00000 13 -24.7087 2.00000 14 -24.6962 2.00000 15 -24.4934 2.00000 16 -24.4824 2.00000 17 -24.4738 2.00000 18 -24.4590 2.00000 19 -24.2502 2.00000 20 -24.2238 2.00000 21 -24.1481 2.00000 22 -24.0780 2.00000 23 -23.3485 2.00000 24 -23.3352 2.00000 25 -23.2354 2.00000 26 -23.2334 2.00000 27 -22.1927 2.00000 28 -22.1917 2.00000 29 -21.8905 2.00000 30 -21.8891 2.00000 31 -21.6346 2.00000 32 -21.5945 2.00000 33 -21.2918 2.00000 34 -21.2400 2.00000 35 -20.4167 2.00000 36 -20.3790 2.00000 37 -20.3344 2.00000 38 -20.3246 2.00000 39 -20.1375 2.00000 40 -20.1014 2.00000 41 -14.8345 2.00000 42 -14.6607 2.00000 43 -14.1745 2.00000 44 -14.1613 2.00000 45 -13.8970 2.00000 46 -13.8218 2.00000 47 -13.3741 2.00000 48 -13.2901 2.00000 49 -13.1146 2.00000 50 -13.0767 2.00000 51 -12.8147 2.00000 52 -12.7904 2.00000 53 -12.5931 2.00000 54 -12.5348 2.00000 55 -11.9900 2.00000 56 -11.9541 2.00000 57 -11.6293 2.00000 58 -11.5532 2.00000 59 -11.5367 2.00000 60 -11.3034 2.00000 61 -11.2821 2.00000 62 -11.2783 2.00000 63 -11.0310 2.00000 64 -10.9495 2.00000 65 -10.8481 2.00000 66 -10.8100 2.00000 67 -10.7826 2.00000 68 -10.6708 2.00000 69 -10.5708 2.00000 70 -10.5046 2.00000 71 -10.3196 2.00000 72 -10.2640 2.00000 73 -10.1435 2.00000 74 -10.1194 2.00000 75 -10.0819 2.00000 76 -10.0267 2.00000 77 -9.9998 2.00000 78 -9.9995 2.00000 79 -9.7519 2.00000 80 -9.7500 2.00000 81 -9.7238 2.00000 82 -9.6211 2.00000 83 -9.5611 2.00000 84 -9.4647 2.00000 85 -9.1465 2.00000 86 -8.9154 2.00000 87 -8.8385 2.00000 88 -8.7257 2.00000 89 -8.6027 2.00000 90 -8.5654 2.00000 91 -8.3959 2.00000 92 -8.3736 2.00000 93 -8.3405 2.00000 94 -8.3129 2.00000 95 -8.2457 2.00000 96 -8.1918 2.00000 97 -8.1463 2.00000 98 -8.1312 2.00000 99 -8.0888 2.00000 100 -8.0582 2.00000 101 -8.0421 2.00000 102 -8.0012 2.00000 103 -7.9713 2.00000 104 -7.8656 2.00000 105 -7.8477 2.00000 106 -7.7915 2.00000 107 -7.7905 2.00000 108 -7.7284 2.00000 109 -7.6821 2.00000 110 -7.5791 2.00000 111 -7.5448 2.00000 112 -7.5424 2.00000 113 -7.5016 2.00000 114 -7.4994 2.00000 115 -7.1200 2.00000 116 -7.0664 2.00000 117 -6.8489 2.00000 118 -6.8489 2.00000 119 -6.7742 2.00000 120 -6.7412 2.00000 121 -6.7332 2.00000 122 -6.6964 2.00000 123 -6.4565 2.00000 124 -6.4494 2.00000 125 -6.3819 2.00000 126 -6.3656 2.00000 127 -6.3158 2.00000 128 -6.2369 2.00000 129 -6.2112 2.00000 130 -6.1917 2.00000 131 -6.1233 2.00000 132 -6.1011 2.00000 133 -5.4563 2.00000 134 -5.4305 2.00000 135 -5.3469 2.00000 136 -5.2716 2.00000 137 -5.0693 2.00000 138 -5.0324 2.00000 139 -4.8779 2.00000 140 -4.8302 2.00000 141 -4.5508 2.00000 142 -4.5433 2.00000 143 -4.4154 2.00000 144 -4.3470 2.00000 145 -4.3129 2.00000 146 -4.2852 2.00000 147 -3.9843 2.00000 148 -3.9784 2.00000 149 -3.8351 2.00000 150 -3.8118 2.00000 151 -3.7487 2.00000 152 -3.7475 2.00000 153 -3.5318 2.00000 154 -3.4750 2.00000 155 -2.4801 2.00000 156 -2.4548 2.00000 157 -2.2664 2.00000 158 -2.2153 2.00000 159 -1.9946 2.00000 160 -1.9836 2.00000 161 -1.1135 0.00000 162 -0.3976 0.00000 163 0.3596 0.00000 164 0.5598 0.00000 165 0.7245 0.00000 166 1.2478 0.00000 167 1.4526 0.00000 168 1.6963 0.00000 169 1.8601 0.00000 170 1.8943 0.00000 171 2.1748 0.00000 172 2.3510 0.00000 173 2.4650 0.00000 174 2.4919 0.00000 175 2.5768 0.00000 176 2.7126 0.00000 177 2.8462 0.00000 178 2.8734 0.00000 179 3.0517 0.00000 180 3.0831 0.00000 181 3.1056 0.00000 182 3.1671 0.00000 183 3.3054 0.00000 184 3.3693 0.00000 185 3.4033 0.00000 186 3.4690 0.00000 187 3.5260 0.00000 188 3.5770 0.00000 189 3.7790 0.00000 190 3.8474 0.00000 191 3.9418 0.00000 192 3.9944 0.00000 193 4.2201 0.00000 194 4.2689 0.00000 195 4.3383 0.00000 196 4.3609 0.00000 197 4.3730 0.00000 198 4.5091 0.00000 199 4.6022 0.00000 200 4.6304 0.00000 201 4.7582 0.00000 202 4.7886 0.00000 203 4.8767 0.00000 204 5.0067 0.00000 205 5.0404 0.00000 206 5.0948 0.00000 207 5.1354 0.00000 208 5.2399 0.00000 209 5.2676 0.00000 210 5.3656 0.00000 211 5.4156 0.00000 212 5.4217 0.00000 213 5.5627 0.00000 214 5.5780 0.00000 215 5.6528 0.00000 216 5.6846 0.00000 217 5.7359 0.00000 218 5.7622 0.00000 219 5.8070 0.00000 220 5.8232 0.00000 221 5.8885 0.00000 222 5.9130 0.00000 223 6.0201 0.00000 224 6.0404 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5594 2.00000 2 -28.5594 2.00000 3 -26.3323 2.00000 4 -26.3323 2.00000 5 -25.7005 2.00000 6 -25.7005 2.00000 7 -25.5763 2.00000 8 -25.5763 2.00000 9 -25.2556 2.00000 10 -25.2556 2.00000 11 -25.1127 2.00000 12 -25.1127 2.00000 13 -24.6462 2.00000 14 -24.6462 2.00000 15 -24.4888 2.00000 16 -24.4888 2.00000 17 -24.4198 2.00000 18 -24.4198 2.00000 19 -24.3599 2.00000 20 -24.3599 2.00000 21 -24.1163 2.00000 22 -24.1163 2.00000 23 -23.3397 2.00000 24 -23.3397 2.00000 25 -23.2358 2.00000 26 -23.2358 2.00000 27 -22.1958 2.00000 28 -22.1958 2.00000 29 -21.8546 2.00000 30 -21.8546 2.00000 31 -21.6415 2.00000 32 -21.6415 2.00000 33 -21.2770 2.00000 34 -21.2770 2.00000 35 -20.3988 2.00000 36 -20.3988 2.00000 37 -20.3154 2.00000 38 -20.3154 2.00000 39 -20.1254 2.00000 40 -20.1254 2.00000 41 -14.7186 2.00000 42 -14.7186 2.00000 43 -14.1668 2.00000 44 -14.1668 2.00000 45 -13.6621 2.00000 46 -13.6621 2.00000 47 -13.4826 2.00000 48 -13.4826 2.00000 49 -12.9351 2.00000 50 -12.9351 2.00000 51 -12.8330 2.00000 52 -12.8330 2.00000 53 -12.6641 2.00000 54 -12.6641 2.00000 55 -11.9291 2.00000 56 -11.9291 2.00000 57 -11.6975 2.00000 58 -11.6975 2.00000 59 -11.5135 2.00000 60 -11.5135 2.00000 61 -11.3050 2.00000 62 -11.3050 2.00000 63 -10.9914 2.00000 64 -10.9914 2.00000 65 -10.8252 2.00000 66 -10.8252 2.00000 67 -10.7729 2.00000 68 -10.7729 2.00000 69 -10.5739 2.00000 70 -10.5739 2.00000 71 -10.3422 2.00000 72 -10.3422 2.00000 73 -10.1307 2.00000 74 -10.1307 2.00000 75 -10.0475 2.00000 76 -10.0475 2.00000 77 -9.8667 2.00000 78 -9.8667 2.00000 79 -9.7616 2.00000 80 -9.7616 2.00000 81 -9.6934 2.00000 82 -9.6934 2.00000 83 -9.5904 2.00000 84 -9.5904 2.00000 85 -9.0095 2.00000 86 -9.0095 2.00000 87 -8.7233 2.00000 88 -8.7233 2.00000 89 -8.5285 2.00000 90 -8.5285 2.00000 91 -8.4742 2.00000 92 -8.4742 2.00000 93 -8.3345 2.00000 94 -8.3345 2.00000 95 -8.2013 2.00000 96 -8.2013 2.00000 97 -8.1482 2.00000 98 -8.1482 2.00000 99 -8.0456 2.00000 100 -8.0456 2.00000 101 -7.9949 2.00000 102 -7.9949 2.00000 103 -7.8791 2.00000 104 -7.8791 2.00000 105 -7.7936 2.00000 106 -7.7936 2.00000 107 -7.7568 2.00000 108 -7.7568 2.00000 109 -7.6134 2.00000 110 -7.6134 2.00000 111 -7.5237 2.00000 112 -7.5237 2.00000 113 -7.5011 2.00000 114 -7.5011 2.00000 115 -7.1325 2.00000 116 -7.1325 2.00000 117 -6.8998 2.00000 118 -6.8998 2.00000 119 -6.7386 2.00000 120 -6.7386 2.00000 121 -6.7219 2.00000 122 -6.7219 2.00000 123 -6.4746 2.00000 124 -6.4746 2.00000 125 -6.3454 2.00000 126 -6.3454 2.00000 127 -6.2433 2.00000 128 -6.2433 2.00000 129 -6.1959 2.00000 130 -6.1959 2.00000 131 -6.0482 2.00000 132 -6.0482 2.00000 133 -5.3842 2.00000 134 -5.3842 2.00000 135 -5.3163 2.00000 136 -5.3163 2.00000 137 -5.0770 2.00000 138 -5.0770 2.00000 139 -4.8387 2.00000 140 -4.8387 2.00000 141 -4.5305 2.00000 142 -4.5305 2.00000 143 -4.3740 2.00000 144 -4.3740 2.00000 145 -4.3095 2.00000 146 -4.3095 2.00000 147 -3.9716 2.00000 148 -3.9716 2.00000 149 -3.8172 2.00000 150 -3.8172 2.00000 151 -3.7678 2.00000 152 -3.7678 2.00000 153 -3.5070 2.00000 154 -3.5070 2.00000 155 -2.4721 2.00000 156 -2.4721 2.00000 157 -2.2433 2.00000 158 -2.2433 2.00000 159 -1.9870 2.00000 160 -1.9870 2.00000 161 -1.0326 0.00000 162 -1.0326 0.00000 163 0.4164 0.00000 164 0.4164 0.00000 165 1.2525 0.00000 166 1.2525 0.00000 167 1.5889 0.00000 168 1.5889 0.00000 169 1.9738 0.00000 170 1.9738 0.00000 171 2.1994 0.00000 172 2.1994 0.00000 173 2.5114 0.00000 174 2.5114 0.00000 175 2.6466 0.00000 176 2.6466 0.00000 177 2.8986 0.00000 178 2.8986 0.00000 179 2.9776 0.00000 180 2.9776 0.00000 181 3.1003 0.00000 182 3.1003 0.00000 183 3.2144 0.00000 184 3.2144 0.00000 185 3.4731 0.00000 186 3.4731 0.00000 187 3.5739 0.00000 188 3.5739 0.00000 189 3.6630 0.00000 190 3.6630 0.00000 191 3.8973 0.00000 192 3.8973 0.00000 193 4.2688 0.00000 194 4.2688 0.00000 195 4.3621 0.00000 196 4.3621 0.00000 197 4.4856 0.00000 198 4.4856 0.00000 199 4.6129 0.00000 200 4.6129 0.00000 201 4.8222 0.00000 202 4.8222 0.00000 203 4.9198 0.00000 204 4.9198 0.00000 205 4.9978 0.00000 206 4.9978 0.00000 207 5.2107 0.00000 208 5.2107 0.00000 209 5.2695 0.00000 210 5.2695 0.00000 211 5.4560 0.00000 212 5.4560 0.00000 213 5.5048 0.00000 214 5.5048 0.00000 215 5.6025 0.00000 216 5.6025 0.00000 217 5.7396 0.00000 218 5.7396 0.00000 219 5.8740 0.00000 220 5.8740 0.00000 221 5.9235 0.00000 222 5.9235 0.00000 223 6.0071 0.00000 224 6.0071 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5573 2.00000 2 -28.5572 2.00000 3 -26.3330 2.00000 4 -26.3306 2.00000 5 -25.6952 2.00000 6 -25.6821 2.00000 7 -25.6012 2.00000 8 -25.5895 2.00000 9 -25.2519 2.00000 10 -25.2305 2.00000 11 -25.1380 2.00000 12 -25.1268 2.00000 13 -24.7158 2.00000 14 -24.7082 2.00000 15 -24.4888 2.00000 16 -24.4871 2.00000 17 -24.4706 2.00000 18 -24.4559 2.00000 19 -24.2400 2.00000 20 -24.2354 2.00000 21 -24.1111 2.00000 22 -24.1063 2.00000 23 -23.3479 2.00000 24 -23.3351 2.00000 25 -23.2351 2.00000 26 -23.2346 2.00000 27 -22.1933 2.00000 28 -22.1912 2.00000 29 -21.8990 2.00000 30 -21.8859 2.00000 31 -21.6254 2.00000 32 -21.5917 2.00000 33 -21.2955 2.00000 34 -21.2427 2.00000 35 -20.4200 2.00000 36 -20.3766 2.00000 37 -20.3314 2.00000 38 -20.3265 2.00000 39 -20.1454 2.00000 40 -20.0937 2.00000 41 -14.7813 2.00000 42 -14.7499 2.00000 43 -14.1736 2.00000 44 -14.1599 2.00000 45 -13.7742 2.00000 46 -13.7605 2.00000 47 -13.4451 2.00000 48 -13.4035 2.00000 49 -13.1184 2.00000 50 -13.0825 2.00000 51 -12.8353 2.00000 52 -12.7923 2.00000 53 -12.5677 2.00000 54 -12.5673 2.00000 55 -11.8842 2.00000 56 -11.8023 2.00000 57 -11.7130 2.00000 58 -11.6897 2.00000 59 -11.4893 2.00000 60 -11.3421 2.00000 61 -11.3360 2.00000 62 -11.1831 2.00000 63 -11.0220 2.00000 64 -10.9509 2.00000 65 -10.8545 2.00000 66 -10.8410 2.00000 67 -10.7933 2.00000 68 -10.6934 2.00000 69 -10.6125 2.00000 70 -10.4359 2.00000 71 -10.2951 2.00000 72 -10.2449 2.00000 73 -10.1245 2.00000 74 -10.1241 2.00000 75 -10.0729 2.00000 76 -10.0162 2.00000 77 -10.0093 2.00000 78 -9.9850 2.00000 79 -9.7250 2.00000 80 -9.7205 2.00000 81 -9.7086 2.00000 82 -9.6828 2.00000 83 -9.5510 2.00000 84 -9.5403 2.00000 85 -9.0935 2.00000 86 -9.0476 2.00000 87 -8.7707 2.00000 88 -8.7666 2.00000 89 -8.6438 2.00000 90 -8.5733 2.00000 91 -8.3941 2.00000 92 -8.3675 2.00000 93 -8.3187 2.00000 94 -8.3117 2.00000 95 -8.2234 2.00000 96 -8.2093 2.00000 97 -8.1432 2.00000 98 -8.1347 2.00000 99 -8.1288 2.00000 100 -8.0872 2.00000 101 -8.0185 2.00000 102 -8.0031 2.00000 103 -7.9083 2.00000 104 -7.8791 2.00000 105 -7.8037 2.00000 106 -7.7924 2.00000 107 -7.7014 2.00000 108 -7.6838 2.00000 109 -7.6410 2.00000 110 -7.6017 2.00000 111 -7.5903 2.00000 112 -7.5156 2.00000 113 -7.5009 2.00000 114 -7.4626 2.00000 115 -7.2171 2.00000 116 -7.0723 2.00000 117 -7.0111 2.00000 118 -6.7925 2.00000 119 -6.7770 2.00000 120 -6.7439 2.00000 121 -6.7288 2.00000 122 -6.6671 2.00000 123 -6.4972 2.00000 124 -6.4154 2.00000 125 -6.3937 2.00000 126 -6.3182 2.00000 127 -6.3131 2.00000 128 -6.2545 2.00000 129 -6.2122 2.00000 130 -6.2066 2.00000 131 -6.1080 2.00000 132 -6.1079 2.00000 133 -5.4856 2.00000 134 -5.3987 2.00000 135 -5.3340 2.00000 136 -5.2517 2.00000 137 -5.0635 2.00000 138 -5.0278 2.00000 139 -4.8902 2.00000 140 -4.8549 2.00000 141 -4.5741 2.00000 142 -4.4780 2.00000 143 -4.4458 2.00000 144 -4.3696 2.00000 145 -4.2960 2.00000 146 -4.2818 2.00000 147 -3.9804 2.00000 148 -3.9719 2.00000 149 -3.8636 2.00000 150 -3.7935 2.00000 151 -3.7623 2.00000 152 -3.7544 2.00000 153 -3.5143 2.00000 154 -3.4763 2.00000 155 -2.4906 2.00000 156 -2.4523 2.00000 157 -2.2775 2.00000 158 -2.1995 2.00000 159 -1.9979 2.00000 160 -1.9761 2.00000 161 -0.8100 0.00000 162 -0.7247 0.00000 163 0.2878 0.00000 164 0.3138 0.00000 165 1.0197 0.00000 166 1.0549 0.00000 167 1.5313 0.00000 168 1.7110 0.00000 169 2.0569 0.00000 170 2.0991 0.00000 171 2.2723 0.00000 172 2.3016 0.00000 173 2.4351 0.00000 174 2.5605 0.00000 175 2.6883 0.00000 176 2.7033 0.00000 177 2.8001 0.00000 178 2.9199 0.00000 179 3.0367 0.00000 180 3.1164 0.00000 181 3.1213 0.00000 182 3.1635 0.00000 183 3.2603 0.00000 184 3.2729 0.00000 185 3.3480 0.00000 186 3.4622 0.00000 187 3.5373 0.00000 188 3.5748 0.00000 189 3.6682 0.00000 190 3.6963 0.00000 191 3.9354 0.00000 192 3.9506 0.00000 193 4.1506 0.00000 194 4.1557 0.00000 195 4.2989 0.00000 196 4.3986 0.00000 197 4.5149 0.00000 198 4.5270 0.00000 199 4.6650 0.00000 200 4.6755 0.00000 201 4.7874 0.00000 202 4.8324 0.00000 203 4.8535 0.00000 204 4.9525 0.00000 205 4.9581 0.00000 206 4.9980 0.00000 207 5.0697 0.00000 208 5.1714 0.00000 209 5.2075 0.00000 210 5.3304 0.00000 211 5.4051 0.00000 212 5.4639 0.00000 213 5.5765 0.00000 214 5.6002 0.00000 215 5.6390 0.00000 216 5.6397 0.00000 217 5.6762 0.00000 218 5.7093 0.00000 219 5.7615 0.00000 220 5.8396 0.00000 221 5.8526 0.00000 222 5.9022 0.00000 223 5.9260 0.00000 224 5.9817 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.000 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.000 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.000 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.000 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.004 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288922 Edisp (eV): -5.34824 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79535.40144 79965.11802-86490.28188 -386.50911 369.08106 331.89632 Hartree 84319.34987 84648.75593-78713.28508 -206.40773 177.56539 196.05682 E(xc) -1470.81446 -1470.13882 -1473.68541 -0.92659 1.01501 0.89951 Local ************************160840.93377 559.96272 -507.93694 -501.25679 n-local -843.15691 -834.82738 -857.21444 -2.45037 0.60618 0.98333 augment 207.65234 208.37603 219.77237 2.09307 -2.52714 -1.61944 Kinetic 6077.24117 6073.52659 6264.06714 34.51113 -37.44892 -27.62012 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79483 -6.64412 -5.93091 0.11246 -0.07395 -0.00946 ------------------------------------------------------------------------------------- Total 3.60018 0.50611 -2.88580 0.38558 0.28070 -0.66983 in kB 3.10768 0.43687 -2.49103 0.33283 0.24230 -0.57820 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.370E+01 0.447E+00 0.147E+03 -.293E+01 -.109E+00 -.148E+03 -.785E+00 -.360E+00 0.139E+01 0.830E-04 -.153E-03 -.830E-03 0.370E+01 0.447E+00 0.147E+03 -.293E+01 -.109E+00 -.148E+03 -.785E+00 -.360E+00 0.139E+01 0.830E-04 -.153E-03 -.830E-03 -.127E+01 0.100E+01 -.282E+03 0.107E+01 -.163E+01 0.281E+03 0.197E+00 0.633E+00 0.109E+01 -.305E-03 0.329E-04 -.103E-02 -.127E+01 0.100E+01 -.282E+03 0.107E+01 -.163E+01 0.281E+03 0.197E+00 0.633E+00 0.109E+01 -.305E-03 0.329E-04 -.103E-02 -.555E+01 -.490E+01 -.292E+03 0.452E+01 0.650E+01 0.287E+03 0.106E+01 -.152E+01 0.588E+01 0.156E-02 -.383E-03 -.273E-03 0.298E+01 0.314E+01 0.995E+03 -.420E+01 -.603E+01 -.100E+04 0.129E+01 0.291E+01 0.592E+01 -.260E-02 0.367E-03 -.236E-02 -.555E+01 -.490E+01 -.292E+03 0.452E+01 0.650E+01 0.287E+03 0.106E+01 -.152E+01 0.588E+01 0.156E-02 -.383E-03 -.273E-03 0.298E+01 0.314E+01 0.995E+03 -.420E+01 -.603E+01 -.100E+04 0.129E+01 0.291E+01 0.592E+01 -.260E-02 0.367E-03 -.236E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.179E+03 -.358E+02 0.222E+02 0.937E+01 -.256E-02 0.223E-02 0.130E-02 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.253E+02 0.199E+02 -.803E-03 0.579E-03 -.332E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.179E+03 -.358E+02 0.222E+02 0.937E+01 -.256E-02 0.223E-02 0.130E-02 0.211E+03 -.142E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.335E+02 -.253E+02 0.199E+02 -.803E-03 0.579E-03 -.332E-02 -.842E+01 -.850E+02 -.871E+03 0.964E+01 0.953E+02 0.902E+03 -.125E+01 -.103E+02 -.306E+02 0.526E-03 0.285E-03 -.278E-02 -.191E+02 0.236E+03 0.125E+04 0.229E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.324E+02 0.287E-02 -.398E-02 0.436E-03 -.842E+01 -.850E+02 -.871E+03 0.964E+01 0.953E+02 0.902E+03 -.125E+01 -.103E+02 -.306E+02 0.526E-03 0.285E-03 -.278E-02 -.191E+02 0.236E+03 0.125E+04 0.229E+02 -.278E+03 -.128E+04 -.376E+01 0.424E+02 0.324E+02 0.287E-02 -.398E-02 0.436E-03 -.132E+01 -.208E+03 0.235E+02 0.127E+01 0.249E+03 -.533E+02 0.175E-01 -.415E+02 0.297E+02 0.141E-02 -.424E-04 -.553E-03 0.630E+02 0.100E+03 0.477E+03 -.683E+02 -.113E+03 -.447E+03 0.529E+01 0.135E+02 -.297E+02 0.936E-03 -.184E-03 -.814E-03 -.132E+01 -.208E+03 0.235E+02 0.127E+01 0.249E+03 -.533E+02 0.175E-01 -.415E+02 0.297E+02 0.141E-02 -.424E-04 -.553E-03 0.630E+02 0.100E+03 0.477E+03 -.683E+02 -.113E+03 -.447E+03 0.529E+01 0.135E+02 -.297E+02 0.936E-03 -.184E-03 -.814E-03 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.211E+03 0.347E+02 0.262E+02 0.936E+01 0.218E-02 0.921E-03 -.179E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.338E+02 -.203E+02 0.728E+01 0.399E-02 0.163E-02 0.386E-03 0.176E+03 0.140E+03 -.221E+03 -.211E+03 -.166E+03 0.211E+03 0.347E+02 0.262E+02 0.936E+01 0.218E-02 0.921E-03 -.179E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.127E+03 -.105E+04 -.338E+02 -.203E+02 0.728E+01 0.399E-02 0.163E-02 0.386E-03 -.113E+02 -.169E+02 0.201E+03 -.937E+00 0.107E+02 -.237E+03 0.122E+02 0.626E+01 0.361E+02 0.224E-02 -.103E-02 -.215E-02 0.206E+02 0.288E+02 0.603E+03 -.117E+02 -.400E+02 -.576E+03 -.883E+01 0.112E+02 -.272E+02 0.341E-02 -.258E-02 -.528E-03 -.113E+02 -.169E+02 0.201E+03 -.937E+00 0.107E+02 -.237E+03 0.122E+02 0.626E+01 0.361E+02 0.224E-02 -.103E-02 -.215E-02 0.206E+02 0.288E+02 0.603E+03 -.117E+02 -.400E+02 -.576E+03 -.883E+01 0.112E+02 -.272E+02 0.341E-02 -.258E-02 -.528E-03 -.328E+02 0.409E+02 0.941E+02 0.678E+02 -.532E+02 -.736E+02 -.349E+02 0.123E+02 -.206E+02 -.342E-03 -.484E-02 -.244E-02 0.475E+02 -.546E+02 0.752E+03 -.717E+02 0.632E+02 -.743E+03 0.242E+02 -.864E+01 -.956E+01 0.798E-03 0.152E-02 -.220E-02 -.328E+02 0.409E+02 0.941E+02 0.678E+02 -.532E+02 -.736E+02 -.349E+02 0.123E+02 -.206E+02 -.342E-03 -.484E-02 -.244E-02 0.475E+02 -.546E+02 0.752E+03 -.717E+02 0.632E+02 -.743E+03 0.242E+02 -.864E+01 -.956E+01 0.798E-03 0.152E-02 -.220E-02 0.533E+02 -.289E+02 0.179E+03 -.747E+02 0.396E+02 -.149E+03 0.215E+02 -.107E+02 -.295E+02 0.308E-02 0.183E-02 -.664E-03 -.561E+02 -.119E+02 0.511E+03 0.417E+02 -.128E+01 -.484E+03 0.145E+02 0.132E+02 -.263E+02 0.328E-02 0.565E-03 -.494E-03 0.533E+02 -.289E+02 0.179E+03 -.747E+02 0.396E+02 -.149E+03 0.215E+02 -.107E+02 -.295E+02 0.308E-02 0.183E-02 -.664E-03 -.561E+02 -.119E+02 0.511E+03 0.417E+02 -.128E+01 -.484E+03 0.145E+02 0.132E+02 -.263E+02 0.328E-02 0.565E-03 -.494E-03 0.170E+01 -.574E+01 -.768E+03 -.195E+02 0.752E+01 0.796E+03 0.178E+02 -.176E+01 -.279E+02 -.171E-02 0.164E-02 -.157E-02 0.366E+02 0.355E+01 -.109E+04 -.574E+02 0.122E+02 0.112E+04 0.208E+02 -.158E+02 -.289E+02 -.266E-02 -.213E-02 -.484E-02 0.170E+01 -.574E+01 -.768E+03 -.195E+02 0.752E+01 0.796E+03 0.178E+02 -.176E+01 -.279E+02 -.171E-02 0.164E-02 -.157E-02 0.366E+02 0.355E+01 -.109E+04 -.574E+02 0.122E+02 0.112E+04 0.208E+02 -.158E+02 -.289E+02 -.266E-02 -.213E-02 -.484E-02 0.124E+01 0.770E-01 -.775E+03 0.159E+02 0.262E+01 0.802E+03 -.172E+02 -.270E+01 -.266E+02 -.376E-02 -.977E-03 -.324E-02 -.343E+02 0.938E+01 -.108E+04 0.557E+02 0.847E+01 0.111E+04 -.214E+02 -.179E+02 -.267E+02 -.275E-02 0.170E-02 -.273E-02 0.124E+01 0.770E-01 -.775E+03 0.159E+02 0.262E+01 0.802E+03 -.172E+02 -.270E+01 -.266E+02 -.376E-02 -.977E-03 -.324E-02 -.343E+02 0.938E+01 -.108E+04 0.557E+02 0.847E+01 0.111E+04 -.214E+02 -.179E+02 -.267E+02 -.275E-02 0.170E-02 -.273E-02 -.391E+02 -.190E+02 -.111E+04 0.700E+02 0.154E+02 0.108E+04 -.309E+02 0.363E+01 0.282E+02 -.741E-02 0.578E-02 -.705E-02 0.398E+01 -.698E+01 -.398E+03 -.262E+01 0.216E+02 0.423E+03 -.135E+01 -.146E+02 -.252E+02 -.244E-02 0.130E-03 -.519E-03 -.391E+02 -.190E+02 -.111E+04 0.700E+02 0.154E+02 0.108E+04 -.309E+02 0.363E+01 0.282E+02 -.741E-02 0.578E-02 -.705E-02 0.398E+01 -.698E+01 -.398E+03 -.262E+01 0.216E+02 0.423E+03 -.135E+01 -.146E+02 -.252E+02 -.244E-02 0.130E-03 -.519E-03 0.132E+02 -.535E+02 -.234E+02 -.153E+02 0.598E+02 0.284E+02 0.219E+01 -.636E+01 -.495E+01 0.813E-05 0.784E-04 -.134E-03 0.207E+01 0.127E+02 0.173E+03 -.300E+00 -.156E+02 -.178E+03 -.177E+01 0.289E+01 0.442E+01 0.177E-03 -.320E-03 -.642E-03 0.132E+02 -.535E+02 -.234E+02 -.153E+02 0.598E+02 0.284E+02 0.219E+01 -.636E+01 -.495E+01 0.813E-05 0.784E-04 -.134E-03 0.207E+01 0.127E+02 0.173E+03 -.300E+00 -.156E+02 -.178E+03 -.177E+01 0.289E+01 0.442E+01 0.177E-03 -.320E-03 -.642E-03 -.479E+02 0.288E+02 -.771E+01 0.539E+02 -.331E+02 0.113E+02 -.601E+01 0.430E+01 -.362E+01 -.302E-04 -.702E-05 -.389E-03 0.416E+02 -.241E+02 0.141E+03 -.470E+02 0.292E+02 -.143E+03 0.539E+01 -.509E+01 0.255E+01 -.143E-03 0.563E-04 -.393E-03 -.479E+02 0.288E+02 -.771E+01 0.539E+02 -.331E+02 0.113E+02 -.601E+01 0.430E+01 -.362E+01 -.302E-04 -.702E-05 -.389E-03 0.416E+02 -.241E+02 0.141E+03 -.470E+02 0.292E+02 -.143E+03 0.539E+01 -.509E+01 0.255E+01 -.143E-03 0.563E-04 -.393E-03 0.568E+02 0.480E+02 0.635E+02 -.627E+02 -.527E+02 -.670E+02 0.594E+01 0.469E+01 0.348E+01 0.172E-03 -.816E-04 -.294E-03 -.355E+02 -.233E+02 0.112E+03 0.417E+02 0.271E+02 -.112E+03 -.618E+01 -.378E+01 -.549E+00 -.260E-03 -.180E-04 -.377E-03 0.568E+02 0.480E+02 0.635E+02 -.627E+02 -.527E+02 -.670E+02 0.594E+01 0.469E+01 0.348E+01 0.172E-03 -.816E-04 -.294E-03 -.355E+02 -.233E+02 0.112E+03 0.417E+02 0.271E+02 -.112E+03 -.618E+01 -.378E+01 -.549E+00 -.260E-03 -.180E-04 -.377E-03 0.256E+02 -.606E+02 0.201E+02 -.284E+02 0.681E+02 -.204E+02 0.279E+01 -.752E+01 0.329E+00 -.140E-03 0.669E-04 -.308E-03 -.104E+02 0.245E+02 0.191E+03 0.112E+02 -.302E+02 -.196E+03 -.769E+00 0.566E+01 0.462E+01 -.987E-04 0.244E-03 -.261E-03 0.256E+02 -.606E+02 0.201E+02 -.284E+02 0.681E+02 -.204E+02 0.279E+01 -.752E+01 0.329E+00 -.140E-03 0.669E-04 -.308E-03 -.104E+02 0.245E+02 0.191E+03 0.112E+02 -.302E+02 -.196E+03 -.769E+00 0.566E+01 0.462E+01 -.987E-04 0.244E-03 -.261E-03 -.695E+02 -.160E+02 0.702E+02 0.769E+02 0.169E+02 -.728E+02 -.745E+01 -.896E+00 0.268E+01 -.260E-03 0.164E-03 -.287E-03 -.741E+00 -.307E+01 0.159E+03 -.240E+01 0.361E+01 -.164E+03 0.315E+01 -.536E+00 0.454E+01 0.150E-03 0.534E-04 -.234E-03 -.695E+02 -.160E+02 0.702E+02 0.769E+02 0.169E+02 -.728E+02 -.745E+01 -.896E+00 0.268E+01 -.260E-03 0.164E-03 -.287E-03 -.741E+00 -.307E+01 0.159E+03 -.240E+01 0.361E+01 -.164E+03 0.315E+01 -.536E+00 0.454E+01 0.150E-03 0.534E-04 -.234E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.835E-04 0.122E-03 -.362E-03 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.387E+01 0.164E+01 -.119E-03 -.135E-03 -.348E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.835E-04 0.122E-03 -.362E-03 -.608E+02 -.341E+02 0.113E+03 0.677E+02 0.380E+02 -.115E+03 -.689E+01 -.387E+01 0.164E+01 -.119E-03 -.135E-03 -.348E-03 0.218E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.565E+01 -.155E-03 0.157E-03 -.236E-03 0.173E+02 0.612E+02 -.145E+03 -.177E+02 -.682E+02 0.143E+03 0.377E+00 0.705E+01 0.273E+01 0.477E-04 -.206E-03 -.485E-03 0.218E+01 -.208E+02 -.421E+02 -.330E+01 0.251E+02 0.364E+02 0.112E+01 -.426E+01 0.565E+01 -.155E-03 0.157E-03 -.236E-03 0.173E+02 0.612E+02 -.145E+03 -.177E+02 -.682E+02 0.143E+03 0.377E+00 0.705E+01 0.273E+01 0.477E-04 -.206E-03 -.485E-03 -.489E+02 0.142E+02 -.107E+03 0.551E+02 -.183E+02 0.105E+03 -.619E+01 0.402E+01 0.135E+01 0.169E-03 -.329E-04 -.337E-03 -.506E+02 -.205E+02 -.150E+03 0.569E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.306E+01 0.252E-03 -.838E-04 -.623E-03 -.489E+02 0.142E+02 -.107E+03 0.551E+02 -.183E+02 0.105E+03 -.619E+01 0.402E+01 0.135E+01 0.169E-03 -.329E-04 -.337E-03 -.506E+02 -.205E+02 -.150E+03 0.569E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.306E+01 0.252E-03 -.838E-04 -.623E-03 0.479E+02 0.157E+02 -.106E+03 -.540E+02 -.198E+02 0.105E+03 0.606E+01 0.406E+01 0.141E+01 0.521E-04 -.839E-04 -.209E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.642E+01 -.227E+01 0.320E+01 0.100E-03 0.832E-04 -.453E-03 0.479E+02 0.157E+02 -.106E+03 -.540E+02 -.198E+02 0.105E+03 0.606E+01 0.406E+01 0.141E+01 0.521E-04 -.839E-04 -.209E-03 0.510E+02 -.171E+02 -.147E+03 -.574E+02 0.194E+02 0.144E+03 0.642E+01 -.227E+01 0.320E+01 0.100E-03 0.832E-04 -.453E-03 -.281E+01 -.145E+02 -.450E+02 0.392E+01 0.183E+02 0.396E+02 -.112E+01 -.384E+01 0.537E+01 0.130E-04 -.192E-03 -.142E-03 -.141E+02 0.661E+02 -.155E+03 0.142E+02 -.736E+02 0.153E+03 -.166E+00 0.748E+01 0.203E+01 -.134E-03 0.134E-03 -.513E-03 -.281E+01 -.145E+02 -.450E+02 0.392E+01 0.183E+02 0.396E+02 -.112E+01 -.384E+01 0.537E+01 0.130E-04 -.192E-03 -.142E-03 -.141E+02 0.661E+02 -.155E+03 0.142E+02 -.736E+02 0.153E+03 -.166E+00 0.748E+01 0.203E+01 -.134E-03 0.134E-03 -.513E-03 0.477E+02 -.662E+02 -.199E+03 -.527E+02 0.730E+02 0.200E+03 0.496E+01 -.674E+01 -.795E+00 -.635E-04 -.238E-03 -.748E-03 0.389E+02 0.108E+02 -.328E+01 -.456E+02 -.124E+02 -.850E+00 0.667E+01 0.154E+01 0.409E+01 -.512E-04 0.791E-04 -.848E-04 0.477E+02 -.662E+02 -.199E+03 -.527E+02 0.730E+02 0.200E+03 0.496E+01 -.674E+01 -.795E+00 -.635E-04 -.238E-03 -.748E-03 0.389E+02 0.108E+02 -.328E+01 -.456E+02 -.124E+02 -.850E+00 0.667E+01 0.154E+01 0.409E+01 -.512E-04 0.791E-04 -.848E-04 0.120E+02 0.488E+02 -.249E+03 -.133E+02 -.540E+02 0.256E+03 0.122E+01 0.526E+01 -.650E+01 -.119E-03 -.707E-04 -.491E-03 -.334E+02 0.208E+02 -.521E+01 0.397E+02 -.234E+02 0.123E+01 -.632E+01 0.258E+01 0.396E+01 -.168E-03 0.635E-04 -.186E-03 0.120E+02 0.488E+02 -.249E+03 -.133E+02 -.540E+02 0.256E+03 0.122E+01 0.526E+01 -.650E+01 -.119E-03 -.707E-04 -.491E-03 -.334E+02 0.208E+02 -.521E+01 0.397E+02 -.234E+02 0.123E+01 -.632E+01 0.258E+01 0.396E+01 -.168E-03 0.635E-04 -.186E-03 ----------------------------------------------------------------------------------------------- 0.770E+01 0.227E+02 0.155E+03 -.178E-12 -.291E-12 -.172E-11 -.770E+01 -.227E+02 -.155E+03 -.335E-02 0.549E-02 -.972E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13616 -0.16325 15.15024 -0.011898 -0.011216 -0.008358 3.46907 4.78705 15.15024 -0.011898 -0.011216 -0.008358 6.88224 9.14219 21.21756 -0.009837 -0.006114 0.005495 3.27701 4.19190 21.21756 -0.009837 -0.006114 0.005495 3.20750 8.19731 19.00665 0.040887 0.078891 0.005506 3.92567 1.49299 12.66555 0.065935 0.010321 -0.020286 6.81274 3.24702 19.00665 0.040887 0.078891 0.005506 0.32044 6.44328 12.66555 0.065935 0.010321 -0.020286 0.84134 2.44777 18.80355 0.016311 -0.051715 -0.009150 6.43308 7.36634 12.31282 -0.027084 0.026085 -0.003645 4.44658 7.39806 18.80355 0.016311 -0.051715 -0.009150 2.82784 2.41605 12.31282 -0.027084 0.026085 -0.003645 3.26469 8.72095 20.48914 -0.025204 -0.008199 0.014115 4.03309 0.32256 11.82899 0.009198 -0.014635 0.001153 6.86993 3.77066 20.48914 -0.025204 -0.008199 0.014115 0.42786 5.27285 11.82899 0.009198 -0.014635 0.001153 3.12682 9.36753 18.16084 -0.024730 -0.016878 -0.002870 3.66218 0.99461 14.13621 -0.013544 0.000575 0.036538 6.73205 4.41723 18.16084 -0.024730 -0.016878 -0.002870 0.05694 5.94490 14.13621 -0.013544 0.000575 0.036538 2.03269 7.30239 18.90180 -0.010169 -0.011823 -0.007676 5.22210 2.27247 12.74611 -0.034753 -0.017938 0.006780 5.63793 2.35209 18.90180 -0.010169 -0.011823 -0.007676 1.61686 7.22277 12.74611 -0.034753 -0.017938 0.006780 1.18566 0.62902 16.57565 -0.003736 0.004177 0.000695 5.51023 8.74748 14.21211 -0.001351 0.002655 -0.004050 4.79089 5.57932 16.57565 -0.003736 0.004177 0.000695 1.90500 3.79718 14.21211 -0.001351 0.002655 -0.004050 1.91302 5.07016 16.65492 -0.016459 0.044042 0.001322 4.95271 4.63847 13.85517 0.002414 -0.001727 0.002825 5.51825 0.11987 16.65492 -0.016459 0.044042 0.001322 1.34748 9.58877 13.85517 0.002414 -0.001727 0.002825 0.59711 7.73846 15.89070 0.014165 -0.008908 -0.011468 6.75539 1.87197 14.70918 -0.000101 0.004084 -0.003161 4.20235 2.78817 15.89070 0.014165 -0.008908 -0.011468 3.15015 6.82227 14.70918 -0.000101 0.004084 -0.003161 1.21539 0.58155 20.66787 -0.000473 0.013889 0.007042 1.17496 7.85907 21.98199 0.011280 -0.023849 -0.020263 4.82063 5.53185 20.66787 -0.000473 0.013889 0.007042 4.78019 2.90878 21.98199 0.011280 -0.023849 -0.020263 1.70207 5.50936 20.71139 0.011357 -0.015993 0.043637 1.77787 2.92353 21.97288 -0.027182 0.001317 -0.022821 5.30730 0.55907 20.71139 0.011357 -0.015993 0.043637 5.38311 7.87382 21.97288 -0.027182 0.001317 -0.022821 3.29439 5.16906 23.12584 -0.007578 0.001096 0.014009 3.26074 3.39657 19.38109 0.010932 0.000971 0.008117 6.89962 0.21876 23.12584 -0.007578 0.001096 0.014009 6.86597 8.34687 19.38109 0.010932 0.000971 0.008117 0.94294 1.36029 17.17023 0.009912 0.005733 0.006143 5.85086 8.20557 13.38408 0.012873 -0.006009 -0.003351 4.54817 6.31059 17.17023 0.009912 0.005733 0.006143 2.24562 3.25527 13.38408 0.012873 -0.006009 -0.003351 1.89447 0.12986 17.02702 0.013534 -0.005252 0.000475 4.83597 9.39290 13.88264 0.003797 -0.002807 -0.004138 5.49970 5.08016 17.02702 0.013534 -0.005252 0.000475 1.23074 4.44260 13.88264 0.003797 -0.002807 -0.004138 1.20487 4.53595 16.24617 -0.008069 -0.006218 -0.013218 5.81143 5.14738 13.92412 -0.006875 -0.018467 -0.009778 4.81010 9.48625 16.24617 -0.008069 -0.006218 -0.013218 2.20619 0.19708 13.92412 -0.006875 -0.018467 -0.009778 1.55587 5.98755 16.60364 0.014256 -0.029607 0.002138 5.07274 3.86084 13.23647 0.008663 0.007958 0.012345 5.16111 1.03725 16.60364 0.014256 -0.029607 0.002138 1.46750 8.81114 13.23647 0.008663 0.007958 0.012345 1.51878 7.84535 15.55503 -0.017869 -0.006401 0.008304 6.16190 1.98537 13.85431 -0.007686 -0.001541 0.000566 5.12402 2.89505 15.55503 -0.017869 -0.006401 0.008304 2.55667 6.93567 13.85431 -0.007686 -0.001541 0.000566 0.24897 7.03766 15.19792 0.012961 0.013140 0.012614 0.38174 2.34344 14.49944 0.020561 0.006847 0.000322 3.85420 2.08737 15.19792 0.012961 0.013140 0.012614 3.98698 7.29373 14.49944 0.020561 0.006847 0.000322 1.06658 1.17694 19.86904 -0.005723 -0.003062 -0.000764 1.13420 6.93594 21.61063 -0.002502 0.023162 0.010222 4.67181 6.12724 19.86904 -0.005723 -0.003062 -0.000764 4.73944 1.98565 21.61063 -0.002502 0.023162 0.010222 2.03448 0.04785 20.47584 0.008113 -0.004887 -0.008964 2.01981 8.18230 21.55851 -0.008194 0.003006 -0.006314 5.63972 4.99815 20.47584 0.008113 -0.004887 -0.008964 5.62504 3.23201 21.55851 -0.008194 0.003006 -0.006314 0.89141 4.96331 20.51050 -0.021378 -0.017262 -0.012616 0.93034 3.21576 21.53737 0.030369 -0.004340 0.018564 4.49664 0.01301 20.51050 -0.021378 -0.017262 -0.012616 4.53557 8.16605 21.53737 0.030369 -0.004340 0.018564 1.86381 6.09653 19.89602 0.005024 0.010298 -0.029051 1.79483 1.97072 21.69875 -0.006553 0.025005 0.013521 5.46904 1.14624 19.89602 0.005024 0.010298 -0.029051 5.40007 6.92102 21.69875 -0.006553 0.025005 0.013521 2.70519 5.93659 23.23773 -0.007816 0.009376 -0.004062 2.44090 3.19776 18.87202 -0.005550 -0.000844 -0.005069 6.31042 0.98629 23.23773 -0.007816 0.009376 -0.004062 6.04613 8.14806 18.87202 -0.005550 -0.000844 -0.005069 -0.47358 -0.37073 23.88258 -0.008279 0.005123 -0.023661 0.44227 8.01931 18.88221 -0.001951 -0.002059 0.002286 3.13166 4.57957 23.88258 -0.008279 0.005123 -0.023661 4.04751 3.06902 18.88221 -0.001951 -0.002059 0.002286 ----------------------------------------------------------------------------------- total drift: 0.000883 -0.006173 0.000287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8200939052 eV energy without entropy= -504.8200939052 energy(sigma->0) = -504.82009391 d Force = 0.3823722E-03[-0.149E-04, 0.780E-03] d Energy = 0.3826905E-03-0.318E-06 d Force =-0.1795617E+02[-0.180E+02,-0.180E+02] d Ewald =-0.1795617E+02-0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1099018E-02 (-0.6023821E-01) number of electron 319.9999996 magnetization augmentation part 24.2867464 magnetization free energy = -0.499470745911E+03 energy without entropy= -0.499470745911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1226933E-02 (-0.1315535E-02) number of electron 319.9999996 magnetization augmentation part 24.2870492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.499471972843E+03 energy without entropy= -0.499471972843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5076883E-04 (-0.2919470E-04) number of electron 319.9999996 magnetization augmentation part 24.2870582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 1.0583 1.7583 free energy = -0.499471922074E+03 energy without entropy= -0.499471922074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4389934E-05 (-0.1627071E-04) number of electron 319.9999996 magnetization augmentation part 24.2870336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 1.1537 1.1537 2.0896 free energy = -0.499471926464E+03 energy without entropy= -0.499471926464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 416( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4618429E-05 (-0.4791821E-05) number of electron 319.9999996 magnetization augmentation part 24.2870336 magnetization free energy = -0.499471931083E+03 energy without entropy= -0.499471931083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6471 2 -41.6471 3 -44.6585 4 -44.6585 5-100.1092 6 -96.0858 7-100.1092 8 -96.0858 9 -79.8731 10 -75.7417 11 -79.8731 12 -75.7417 13 -80.2056 14 -75.3609 15 -80.2056 16 -75.3609 17 -79.4463 18 -76.2120 19 -79.4463 20 -76.2120 21 -79.8027 22 -75.9989 23 -79.8027 24 -75.9989 25 -78.5643 26 -77.1407 27 -78.5643 28 -77.1407 29 -78.5342 30 -76.6651 31 -78.5342 32 -76.6651 33 -77.5622 34 -77.3315 35 -77.5622 36 -77.3315 37 -80.8005 38 -80.7481 39 -80.8005 40 -80.7481 41 -80.7525 42 -80.5998 43 -80.7525 44 -80.5998 45 -81.6368 46 -79.9206 47 -81.6368 48 -79.9206 49 -42.5235 50 -39.3919 51 -42.5235 52 -39.3919 53 -42.3174 54 -40.6114 55 -42.3174 56 -40.6114 57 -42.3528 58 -39.8990 59 -42.3528 60 -39.8990 61 -42.0876 62 -39.8062 63 -42.0876 64 -39.8062 65 -41.3929 66 -39.6749 67 -41.3929 68 -39.6749 69 -40.0187 70 -41.0748 71 -40.0187 72 -41.0748 73 -43.7858 74 -44.1901 75 -43.7858 76 -44.1901 77 -44.1662 78 -44.1473 79 -44.1662 80 -44.1473 81 -44.1071 82 -44.0794 83 -44.1071 84 -44.0794 85 -43.5293 86 -44.0900 87 -43.5293 88 -44.0900 89 -45.4517 90 -43.3192 91 -45.4517 92 -43.3192 93 -45.4651 94 -43.2607 95 -45.4651 96 -43.2607 E-fermi : -1.7264 XC(G=0): -4.2163 alpha+bet : -3.1374 Fermi energy: -1.7264043049 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5677 2.00000 2 -28.5496 2.00000 3 -26.3374 2.00000 4 -26.3266 2.00000 5 -25.7528 2.00000 6 -25.6575 2.00000 7 -25.5654 2.00000 8 -25.4807 2.00000 9 -25.4488 2.00000 10 -25.2179 2.00000 11 -25.1049 2.00000 12 -25.0541 2.00000 13 -24.6514 2.00000 14 -24.6436 2.00000 15 -24.5017 2.00000 16 -24.4798 2.00000 17 -24.4292 2.00000 18 -24.4063 2.00000 19 -24.3669 2.00000 20 -24.3531 2.00000 21 -24.1661 2.00000 22 -24.0695 2.00000 23 -23.3546 2.00000 24 -23.3277 2.00000 25 -23.2421 2.00000 26 -23.2374 2.00000 27 -22.1961 2.00000 28 -22.1949 2.00000 29 -21.8546 2.00000 30 -21.8500 2.00000 31 -21.6762 2.00000 32 -21.5951 2.00000 33 -21.3351 2.00000 34 -21.2256 2.00000 35 -20.4337 2.00000 36 -20.3666 2.00000 37 -20.3415 2.00000 38 -20.3108 2.00000 39 -20.1607 2.00000 40 -20.0913 2.00000 41 -14.8593 2.00000 42 -14.4710 2.00000 43 -14.1808 2.00000 44 -14.1561 2.00000 45 -13.8914 2.00000 46 -13.7696 2.00000 47 -13.5146 2.00000 48 -13.1744 2.00000 49 -12.9793 2.00000 50 -12.8586 2.00000 51 -12.8555 2.00000 52 -12.8552 2.00000 53 -12.6358 2.00000 54 -12.6059 2.00000 55 -12.0618 2.00000 56 -11.8707 2.00000 57 -11.8252 2.00000 58 -11.6827 2.00000 59 -11.6382 2.00000 60 -11.3378 2.00000 61 -11.3143 2.00000 62 -11.2481 2.00000 63 -11.0952 2.00000 64 -10.9629 2.00000 65 -10.8462 2.00000 66 -10.7548 2.00000 67 -10.7428 2.00000 68 -10.7132 2.00000 69 -10.6060 2.00000 70 -10.5191 2.00000 71 -10.4097 2.00000 72 -10.2988 2.00000 73 -10.2203 2.00000 74 -10.0786 2.00000 75 -10.0543 2.00000 76 -10.0519 2.00000 77 -10.0098 2.00000 78 -9.7884 2.00000 79 -9.7693 2.00000 80 -9.7402 2.00000 81 -9.7359 2.00000 82 -9.6551 2.00000 83 -9.6155 2.00000 84 -9.5026 2.00000 85 -9.1832 2.00000 86 -8.9004 2.00000 87 -8.7706 2.00000 88 -8.6905 2.00000 89 -8.5477 2.00000 90 -8.5021 2.00000 91 -8.4854 2.00000 92 -8.3831 2.00000 93 -8.3809 2.00000 94 -8.3236 2.00000 95 -8.2491 2.00000 96 -8.2345 2.00000 97 -8.1334 2.00000 98 -8.1144 2.00000 99 -8.0143 2.00000 100 -7.9939 2.00000 101 -7.9396 2.00000 102 -7.9345 2.00000 103 -7.9252 2.00000 104 -7.8883 2.00000 105 -7.8637 2.00000 106 -7.8498 2.00000 107 -7.7844 2.00000 108 -7.7706 2.00000 109 -7.7477 2.00000 110 -7.5655 2.00000 111 -7.5569 2.00000 112 -7.5258 2.00000 113 -7.4994 2.00000 114 -7.3470 2.00000 115 -7.1910 2.00000 116 -6.9833 2.00000 117 -6.8335 2.00000 118 -6.8163 2.00000 119 -6.8131 2.00000 120 -6.7744 2.00000 121 -6.7278 2.00000 122 -6.6946 2.00000 123 -6.5450 2.00000 124 -6.5316 2.00000 125 -6.3687 2.00000 126 -6.3540 2.00000 127 -6.2707 2.00000 128 -6.2629 2.00000 129 -6.2137 2.00000 130 -6.0991 2.00000 131 -6.0711 2.00000 132 -6.0129 2.00000 133 -5.4233 2.00000 134 -5.3871 2.00000 135 -5.3756 2.00000 136 -5.2633 2.00000 137 -5.1025 2.00000 138 -5.0360 2.00000 139 -4.9061 2.00000 140 -4.7883 2.00000 141 -4.5551 2.00000 142 -4.5297 2.00000 143 -4.4825 2.00000 144 -4.3215 2.00000 145 -4.3074 2.00000 146 -4.2150 2.00000 147 -3.9735 2.00000 148 -3.9508 2.00000 149 -3.8562 2.00000 150 -3.8463 2.00000 151 -3.7506 2.00000 152 -3.7318 2.00000 153 -3.5736 2.00000 154 -3.4604 2.00000 155 -2.5114 2.00000 156 -2.4573 2.00000 157 -2.2978 2.00000 158 -2.1942 2.00000 159 -1.9988 2.00000 160 -1.9761 2.00000 161 -1.4652 0.00000 162 -0.2254 0.00000 163 0.0231 0.00000 164 0.4280 0.00000 165 1.0210 0.00000 166 1.2562 0.00000 167 1.6194 0.00000 168 1.8359 0.00000 169 1.9548 0.00000 170 1.9883 0.00000 171 2.0298 0.00000 172 2.3163 0.00000 173 2.4598 0.00000 174 2.4641 0.00000 175 2.6562 0.00000 176 2.7755 0.00000 177 2.8959 0.00000 178 2.9151 0.00000 179 2.9537 0.00000 180 2.9977 0.00000 181 3.0232 0.00000 182 3.1860 0.00000 183 3.2463 0.00000 184 3.3124 0.00000 185 3.4442 0.00000 186 3.4829 0.00000 187 3.5083 0.00000 188 3.7201 0.00000 189 3.7435 0.00000 190 3.7749 0.00000 191 3.8381 0.00000 192 3.9430 0.00000 193 4.1073 0.00000 194 4.1327 0.00000 195 4.1489 0.00000 196 4.2067 0.00000 197 4.2471 0.00000 198 4.4755 0.00000 199 4.4880 0.00000 200 4.5505 0.00000 201 4.7456 0.00000 202 5.0298 0.00000 203 5.0518 0.00000 204 5.0734 0.00000 205 5.1468 0.00000 206 5.2151 0.00000 207 5.2240 0.00000 208 5.3068 0.00000 209 5.3198 0.00000 210 5.3663 0.00000 211 5.4506 0.00000 212 5.4966 0.00000 213 5.5310 0.00000 214 5.5607 0.00000 215 5.6353 0.00000 216 5.6709 0.00000 217 5.7356 0.00000 218 5.7837 0.00000 219 5.7992 0.00000 220 5.8320 0.00000 221 5.8472 0.00000 222 5.9404 0.00000 223 6.0018 0.00000 224 6.0458 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5611 2.00000 2 -28.5520 2.00000 3 -26.3342 2.00000 4 -26.3288 2.00000 5 -25.7348 2.00000 6 -25.6896 2.00000 7 -25.5402 2.00000 8 -25.4998 2.00000 9 -25.4020 2.00000 10 -25.2876 2.00000 11 -25.0967 2.00000 12 -25.0721 2.00000 13 -24.7062 2.00000 14 -24.6942 2.00000 15 -24.4954 2.00000 16 -24.4845 2.00000 17 -24.4761 2.00000 18 -24.4613 2.00000 19 -24.2478 2.00000 20 -24.2207 2.00000 21 -24.1466 2.00000 22 -24.0754 2.00000 23 -23.3505 2.00000 24 -23.3372 2.00000 25 -23.2393 2.00000 26 -23.2373 2.00000 27 -22.1925 2.00000 28 -22.1915 2.00000 29 -21.8889 2.00000 30 -21.8877 2.00000 31 -21.6279 2.00000 32 -21.5876 2.00000 33 -21.2987 2.00000 34 -21.2468 2.00000 35 -20.4143 2.00000 36 -20.3756 2.00000 37 -20.3447 2.00000 38 -20.3345 2.00000 39 -20.1387 2.00000 40 -20.1040 2.00000 41 -14.8322 2.00000 42 -14.6584 2.00000 43 -14.1749 2.00000 44 -14.1619 2.00000 45 -13.8954 2.00000 46 -13.8206 2.00000 47 -13.3732 2.00000 48 -13.2882 2.00000 49 -13.1128 2.00000 50 -13.0766 2.00000 51 -12.8153 2.00000 52 -12.7903 2.00000 53 -12.5934 2.00000 54 -12.5353 2.00000 55 -11.9885 2.00000 56 -11.9533 2.00000 57 -11.6290 2.00000 58 -11.5530 2.00000 59 -11.5362 2.00000 60 -11.3025 2.00000 61 -11.2809 2.00000 62 -11.2770 2.00000 63 -11.0349 2.00000 64 -10.9568 2.00000 65 -10.8523 2.00000 66 -10.8148 2.00000 67 -10.7850 2.00000 68 -10.6705 2.00000 69 -10.5700 2.00000 70 -10.5041 2.00000 71 -10.3179 2.00000 72 -10.2632 2.00000 73 -10.1423 2.00000 74 -10.1188 2.00000 75 -10.0803 2.00000 76 -10.0262 2.00000 77 -9.9997 2.00000 78 -9.9986 2.00000 79 -9.7479 2.00000 80 -9.7434 2.00000 81 -9.7231 2.00000 82 -9.6208 2.00000 83 -9.5610 2.00000 84 -9.4664 2.00000 85 -9.1472 2.00000 86 -8.9162 2.00000 87 -8.8378 2.00000 88 -8.7239 2.00000 89 -8.6013 2.00000 90 -8.5645 2.00000 91 -8.3952 2.00000 92 -8.3734 2.00000 93 -8.3391 2.00000 94 -8.3125 2.00000 95 -8.2448 2.00000 96 -8.1946 2.00000 97 -8.1489 2.00000 98 -8.1302 2.00000 99 -8.0883 2.00000 100 -8.0570 2.00000 101 -8.0412 2.00000 102 -7.9999 2.00000 103 -7.9708 2.00000 104 -7.8655 2.00000 105 -7.8477 2.00000 106 -7.7934 2.00000 107 -7.7890 2.00000 108 -7.7267 2.00000 109 -7.6806 2.00000 110 -7.5810 2.00000 111 -7.5443 2.00000 112 -7.5422 2.00000 113 -7.5012 2.00000 114 -7.4990 2.00000 115 -7.1221 2.00000 116 -7.0682 2.00000 117 -6.8513 2.00000 118 -6.8510 2.00000 119 -6.7758 2.00000 120 -6.7406 2.00000 121 -6.7332 2.00000 122 -6.6984 2.00000 123 -6.4580 2.00000 124 -6.4528 2.00000 125 -6.3813 2.00000 126 -6.3645 2.00000 127 -6.3161 2.00000 128 -6.2372 2.00000 129 -6.2112 2.00000 130 -6.1933 2.00000 131 -6.1233 2.00000 132 -6.1016 2.00000 133 -5.4571 2.00000 134 -5.4312 2.00000 135 -5.3477 2.00000 136 -5.2723 2.00000 137 -5.0694 2.00000 138 -5.0328 2.00000 139 -4.8784 2.00000 140 -4.8305 2.00000 141 -4.5515 2.00000 142 -4.5439 2.00000 143 -4.4161 2.00000 144 -4.3509 2.00000 145 -4.3165 2.00000 146 -4.2856 2.00000 147 -3.9883 2.00000 148 -3.9825 2.00000 149 -3.8365 2.00000 150 -3.8153 2.00000 151 -3.7533 2.00000 152 -3.7525 2.00000 153 -3.5355 2.00000 154 -3.4785 2.00000 155 -2.4850 2.00000 156 -2.4595 2.00000 157 -2.2690 2.00000 158 -2.2178 2.00000 159 -1.9997 2.00000 160 -1.9888 2.00000 161 -1.1105 0.00000 162 -0.3944 0.00000 163 0.3629 0.00000 164 0.5638 0.00000 165 0.7264 0.00000 166 1.2512 0.00000 167 1.4538 0.00000 168 1.6985 0.00000 169 1.8625 0.00000 170 1.8990 0.00000 171 2.1770 0.00000 172 2.3537 0.00000 173 2.4666 0.00000 174 2.4953 0.00000 175 2.5788 0.00000 176 2.7147 0.00000 177 2.8515 0.00000 178 2.8741 0.00000 179 3.0533 0.00000 180 3.0860 0.00000 181 3.1105 0.00000 182 3.1686 0.00000 183 3.3087 0.00000 184 3.3706 0.00000 185 3.4059 0.00000 186 3.4763 0.00000 187 3.5279 0.00000 188 3.5791 0.00000 189 3.7817 0.00000 190 3.8529 0.00000 191 3.9481 0.00000 192 3.9969 0.00000 193 4.2245 0.00000 194 4.2782 0.00000 195 4.3493 0.00000 196 4.3679 0.00000 197 4.3764 0.00000 198 4.5119 0.00000 199 4.6109 0.00000 200 4.6341 0.00000 201 4.7610 0.00000 202 4.7920 0.00000 203 4.8846 0.00000 204 5.0117 0.00000 205 5.0433 0.00000 206 5.1007 0.00000 207 5.1510 0.00000 208 5.2455 0.00000 209 5.2771 0.00000 210 5.3715 0.00000 211 5.4195 0.00000 212 5.4268 0.00000 213 5.5700 0.00000 214 5.5859 0.00000 215 5.6595 0.00000 216 5.7014 0.00000 217 5.7414 0.00000 218 5.7640 0.00000 219 5.8123 0.00000 220 5.8304 0.00000 221 5.8942 0.00000 222 5.9185 0.00000 223 6.0217 0.00000 224 6.0449 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5587 2.00000 2 -28.5587 2.00000 3 -26.3319 2.00000 4 -26.3319 2.00000 5 -25.7003 2.00000 6 -25.7003 2.00000 7 -25.5773 2.00000 8 -25.5773 2.00000 9 -25.2553 2.00000 10 -25.2553 2.00000 11 -25.1135 2.00000 12 -25.1135 2.00000 13 -24.6458 2.00000 14 -24.6458 2.00000 15 -24.4908 2.00000 16 -24.4908 2.00000 17 -24.4174 2.00000 18 -24.4174 2.00000 19 -24.3600 2.00000 20 -24.3600 2.00000 21 -24.1141 2.00000 22 -24.1141 2.00000 23 -23.3417 2.00000 24 -23.3417 2.00000 25 -23.2397 2.00000 26 -23.2397 2.00000 27 -22.1956 2.00000 28 -22.1956 2.00000 29 -21.8535 2.00000 30 -21.8535 2.00000 31 -21.6341 2.00000 32 -21.6341 2.00000 33 -21.2842 2.00000 34 -21.2842 2.00000 35 -20.3965 2.00000 36 -20.3965 2.00000 37 -20.3248 2.00000 38 -20.3248 2.00000 39 -20.1273 2.00000 40 -20.1273 2.00000 41 -14.7166 2.00000 42 -14.7166 2.00000 43 -14.1673 2.00000 44 -14.1673 2.00000 45 -13.6603 2.00000 46 -13.6603 2.00000 47 -13.4824 2.00000 48 -13.4824 2.00000 49 -12.9351 2.00000 50 -12.9351 2.00000 51 -12.8297 2.00000 52 -12.8297 2.00000 53 -12.6652 2.00000 54 -12.6652 2.00000 55 -11.9279 2.00000 56 -11.9279 2.00000 57 -11.6977 2.00000 58 -11.6977 2.00000 59 -11.5127 2.00000 60 -11.5127 2.00000 61 -11.3034 2.00000 62 -11.3034 2.00000 63 -10.9968 2.00000 64 -10.9968 2.00000 65 -10.8296 2.00000 66 -10.8296 2.00000 67 -10.7746 2.00000 68 -10.7746 2.00000 69 -10.5732 2.00000 70 -10.5732 2.00000 71 -10.3411 2.00000 72 -10.3411 2.00000 73 -10.1295 2.00000 74 -10.1295 2.00000 75 -10.0473 2.00000 76 -10.0473 2.00000 77 -9.8652 2.00000 78 -9.8652 2.00000 79 -9.7618 2.00000 80 -9.7618 2.00000 81 -9.6873 2.00000 82 -9.6873 2.00000 83 -9.5916 2.00000 84 -9.5916 2.00000 85 -9.0107 2.00000 86 -9.0107 2.00000 87 -8.7221 2.00000 88 -8.7221 2.00000 89 -8.5273 2.00000 90 -8.5273 2.00000 91 -8.4738 2.00000 92 -8.4738 2.00000 93 -8.3339 2.00000 94 -8.3339 2.00000 95 -8.2024 2.00000 96 -8.2024 2.00000 97 -8.1491 2.00000 98 -8.1491 2.00000 99 -8.0443 2.00000 100 -8.0443 2.00000 101 -7.9943 2.00000 102 -7.9943 2.00000 103 -7.8773 2.00000 104 -7.8773 2.00000 105 -7.7930 2.00000 106 -7.7930 2.00000 107 -7.7554 2.00000 108 -7.7554 2.00000 109 -7.6159 2.00000 110 -7.6159 2.00000 111 -7.5234 2.00000 112 -7.5234 2.00000 113 -7.5008 2.00000 114 -7.5008 2.00000 115 -7.1352 2.00000 116 -7.1352 2.00000 117 -6.9006 2.00000 118 -6.9006 2.00000 119 -6.7417 2.00000 120 -6.7417 2.00000 121 -6.7218 2.00000 122 -6.7218 2.00000 123 -6.4761 2.00000 124 -6.4761 2.00000 125 -6.3439 2.00000 126 -6.3439 2.00000 127 -6.2435 2.00000 128 -6.2435 2.00000 129 -6.1985 2.00000 130 -6.1985 2.00000 131 -6.0474 2.00000 132 -6.0474 2.00000 133 -5.3848 2.00000 134 -5.3848 2.00000 135 -5.3173 2.00000 136 -5.3173 2.00000 137 -5.0774 2.00000 138 -5.0774 2.00000 139 -4.8392 2.00000 140 -4.8392 2.00000 141 -4.5307 2.00000 142 -4.5307 2.00000 143 -4.3752 2.00000 144 -4.3752 2.00000 145 -4.3125 2.00000 146 -4.3125 2.00000 147 -3.9759 2.00000 148 -3.9759 2.00000 149 -3.8194 2.00000 150 -3.8194 2.00000 151 -3.7728 2.00000 152 -3.7728 2.00000 153 -3.5107 2.00000 154 -3.5107 2.00000 155 -2.4769 2.00000 156 -2.4769 2.00000 157 -2.2457 2.00000 158 -2.2457 2.00000 159 -1.9922 2.00000 160 -1.9922 2.00000 161 -1.0296 0.00000 162 -1.0296 0.00000 163 0.4197 0.00000 164 0.4197 0.00000 165 1.2551 0.00000 166 1.2551 0.00000 167 1.5911 0.00000 168 1.5911 0.00000 169 1.9766 0.00000 170 1.9766 0.00000 171 2.2030 0.00000 172 2.2030 0.00000 173 2.5142 0.00000 174 2.5142 0.00000 175 2.6505 0.00000 176 2.6505 0.00000 177 2.9007 0.00000 178 2.9007 0.00000 179 2.9792 0.00000 180 2.9792 0.00000 181 3.1021 0.00000 182 3.1021 0.00000 183 3.2190 0.00000 184 3.2190 0.00000 185 3.4775 0.00000 186 3.4775 0.00000 187 3.5769 0.00000 188 3.5769 0.00000 189 3.6704 0.00000 190 3.6704 0.00000 191 3.9004 0.00000 192 3.9004 0.00000 193 4.2737 0.00000 194 4.2737 0.00000 195 4.3713 0.00000 196 4.3713 0.00000 197 4.4931 0.00000 198 4.4931 0.00000 199 4.6147 0.00000 200 4.6147 0.00000 201 4.8278 0.00000 202 4.8278 0.00000 203 4.9228 0.00000 204 4.9228 0.00000 205 5.0068 0.00000 206 5.0068 0.00000 207 5.2135 0.00000 208 5.2135 0.00000 209 5.2728 0.00000 210 5.2728 0.00000 211 5.4588 0.00000 212 5.4588 0.00000 213 5.5101 0.00000 214 5.5101 0.00000 215 5.6059 0.00000 216 5.6059 0.00000 217 5.7433 0.00000 218 5.7433 0.00000 219 5.8819 0.00000 220 5.8819 0.00000 221 5.9306 0.00000 222 5.9306 0.00000 223 6.0140 0.00000 224 6.0140 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5566 2.00000 2 -28.5564 2.00000 3 -26.3326 2.00000 4 -26.3302 2.00000 5 -25.6952 2.00000 6 -25.6809 2.00000 7 -25.6029 2.00000 8 -25.5906 2.00000 9 -25.2504 2.00000 10 -25.2317 2.00000 11 -25.1369 2.00000 12 -25.1291 2.00000 13 -24.7130 2.00000 14 -24.7062 2.00000 15 -24.4908 2.00000 16 -24.4892 2.00000 17 -24.4732 2.00000 18 -24.4582 2.00000 19 -24.2370 2.00000 20 -24.2333 2.00000 21 -24.1080 2.00000 22 -24.1047 2.00000 23 -23.3498 2.00000 24 -23.3372 2.00000 25 -23.2389 2.00000 26 -23.2386 2.00000 27 -22.1931 2.00000 28 -22.1910 2.00000 29 -21.8968 2.00000 30 -21.8850 2.00000 31 -21.6189 2.00000 32 -21.5843 2.00000 33 -21.3024 2.00000 34 -21.2499 2.00000 35 -20.4158 2.00000 36 -20.3777 2.00000 37 -20.3399 2.00000 38 -20.3360 2.00000 39 -20.1450 2.00000 40 -20.0974 2.00000 41 -14.7782 2.00000 42 -14.7485 2.00000 43 -14.1740 2.00000 44 -14.1605 2.00000 45 -13.7705 2.00000 46 -13.7609 2.00000 47 -13.4446 2.00000 48 -13.4019 2.00000 49 -13.1170 2.00000 50 -13.0808 2.00000 51 -12.8357 2.00000 52 -12.7933 2.00000 53 -12.5688 2.00000 54 -12.5668 2.00000 55 -11.8837 2.00000 56 -11.8014 2.00000 57 -11.7128 2.00000 58 -11.6887 2.00000 59 -11.4881 2.00000 60 -11.3407 2.00000 61 -11.3353 2.00000 62 -11.1825 2.00000 63 -11.0258 2.00000 64 -10.9574 2.00000 65 -10.8605 2.00000 66 -10.8440 2.00000 67 -10.7966 2.00000 68 -10.6928 2.00000 69 -10.6125 2.00000 70 -10.4344 2.00000 71 -10.2948 2.00000 72 -10.2428 2.00000 73 -10.1235 2.00000 74 -10.1231 2.00000 75 -10.0719 2.00000 76 -10.0150 2.00000 77 -10.0096 2.00000 78 -9.9841 2.00000 79 -9.7221 2.00000 80 -9.7206 2.00000 81 -9.7036 2.00000 82 -9.6768 2.00000 83 -9.5540 2.00000 84 -9.5415 2.00000 85 -9.0941 2.00000 86 -9.0496 2.00000 87 -8.7691 2.00000 88 -8.7648 2.00000 89 -8.6426 2.00000 90 -8.5727 2.00000 91 -8.3937 2.00000 92 -8.3668 2.00000 93 -8.3186 2.00000 94 -8.3102 2.00000 95 -8.2248 2.00000 96 -8.2083 2.00000 97 -8.1433 2.00000 98 -8.1346 2.00000 99 -8.1307 2.00000 100 -8.0867 2.00000 101 -8.0176 2.00000 102 -8.0023 2.00000 103 -7.9065 2.00000 104 -7.8780 2.00000 105 -7.8018 2.00000 106 -7.7917 2.00000 107 -7.7006 2.00000 108 -7.6827 2.00000 109 -7.6449 2.00000 110 -7.6010 2.00000 111 -7.5908 2.00000 112 -7.5160 2.00000 113 -7.5007 2.00000 114 -7.4621 2.00000 115 -7.2203 2.00000 116 -7.0742 2.00000 117 -7.0123 2.00000 118 -6.7924 2.00000 119 -6.7790 2.00000 120 -6.7443 2.00000 121 -6.7292 2.00000 122 -6.6709 2.00000 123 -6.4984 2.00000 124 -6.4134 2.00000 125 -6.3928 2.00000 126 -6.3198 2.00000 127 -6.3142 2.00000 128 -6.2561 2.00000 129 -6.2121 2.00000 130 -6.2086 2.00000 131 -6.1086 2.00000 132 -6.1077 2.00000 133 -5.4863 2.00000 134 -5.3992 2.00000 135 -5.3350 2.00000 136 -5.2524 2.00000 137 -5.0635 2.00000 138 -5.0284 2.00000 139 -4.8910 2.00000 140 -4.8548 2.00000 141 -4.5747 2.00000 142 -4.4785 2.00000 143 -4.4468 2.00000 144 -4.3732 2.00000 145 -4.2990 2.00000 146 -4.2835 2.00000 147 -3.9836 2.00000 148 -3.9764 2.00000 149 -3.8656 2.00000 150 -3.7946 2.00000 151 -3.7677 2.00000 152 -3.7605 2.00000 153 -3.5174 2.00000 154 -3.4804 2.00000 155 -2.4948 2.00000 156 -2.4575 2.00000 157 -2.2805 2.00000 158 -2.2018 2.00000 159 -2.0028 2.00000 160 -1.9813 2.00000 161 -0.8063 0.00000 162 -0.7223 0.00000 163 0.2918 0.00000 164 0.3163 0.00000 165 1.0233 0.00000 166 1.0562 0.00000 167 1.5344 0.00000 168 1.7145 0.00000 169 2.0587 0.00000 170 2.1011 0.00000 171 2.2731 0.00000 172 2.3060 0.00000 173 2.4368 0.00000 174 2.5627 0.00000 175 2.6912 0.00000 176 2.7069 0.00000 177 2.8022 0.00000 178 2.9224 0.00000 179 3.0408 0.00000 180 3.1188 0.00000 181 3.1234 0.00000 182 3.1661 0.00000 183 3.2627 0.00000 184 3.2783 0.00000 185 3.3508 0.00000 186 3.4653 0.00000 187 3.5390 0.00000 188 3.5775 0.00000 189 3.6696 0.00000 190 3.7026 0.00000 191 3.9432 0.00000 192 3.9600 0.00000 193 4.1557 0.00000 194 4.1616 0.00000 195 4.3050 0.00000 196 4.4018 0.00000 197 4.5229 0.00000 198 4.5356 0.00000 199 4.6693 0.00000 200 4.6815 0.00000 201 4.7876 0.00000 202 4.8375 0.00000 203 4.8744 0.00000 204 4.9556 0.00000 205 4.9686 0.00000 206 5.0043 0.00000 207 5.0737 0.00000 208 5.1782 0.00000 209 5.2089 0.00000 210 5.3375 0.00000 211 5.4063 0.00000 212 5.4695 0.00000 213 5.5907 0.00000 214 5.6044 0.00000 215 5.6412 0.00000 216 5.6420 0.00000 217 5.6862 0.00000 218 5.7216 0.00000 219 5.7658 0.00000 220 5.8440 0.00000 221 5.8569 0.00000 222 5.9082 0.00000 223 5.9322 0.00000 224 5.9847 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.004 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288932 Edisp (eV): -5.34908 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79551.33681 79982.73401-86507.68305 -385.49289 368.59416 332.76437 Hartree 84335.57117 84665.62170-78730.26567 -206.27648 177.25622 196.78674 E(xc) -1470.82027 -1470.14239 -1473.68567 -0.92379 1.01444 0.89952 Local ************************160875.26077 558.97694 -507.14379 -502.87502 n-local -843.17481 -834.85419 -857.22075 -2.41148 0.58587 0.98497 augment 207.65447 208.36865 219.77172 2.08596 -2.53050 -1.61771 Kinetic 6077.32167 6073.48193 6264.06979 34.33655 -37.44684 -27.58261 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79640 -6.64712 -5.93113 0.11338 -0.07353 -0.00993 ------------------------------------------------------------------------------------- Total 3.60884 0.58644 -2.94535 0.40818 0.25603 -0.64967 in kB 3.11516 0.50622 -2.54243 0.35234 0.22101 -0.56080 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.371E+01 0.459E+00 0.147E+03 -.294E+01 -.124E+00 -.148E+03 -.787E+00 -.359E+00 0.139E+01 0.224E-03 -.331E-05 -.138E-02 0.371E+01 0.459E+00 0.147E+03 -.294E+01 -.124E+00 -.148E+03 -.787E+00 -.359E+00 0.139E+01 0.224E-03 -.331E-05 -.138E-02 -.133E+01 0.102E+01 -.282E+03 0.112E+01 -.165E+01 0.281E+03 0.201E+00 0.627E+00 0.109E+01 -.283E-03 0.678E-04 -.633E-03 -.133E+01 0.102E+01 -.282E+03 0.112E+01 -.165E+01 0.281E+03 0.201E+00 0.627E+00 0.109E+01 -.283E-03 0.678E-04 -.633E-03 -.545E+01 -.486E+01 -.292E+03 0.442E+01 0.646E+01 0.287E+03 0.104E+01 -.154E+01 0.589E+01 0.101E-02 -.249E-04 -.562E-03 0.306E+01 0.315E+01 0.995E+03 -.429E+01 -.606E+01 -.100E+04 0.123E+01 0.290E+01 0.589E+01 -.461E-02 0.197E-02 -.567E-02 -.545E+01 -.486E+01 -.292E+03 0.442E+01 0.646E+01 0.287E+03 0.104E+01 -.154E+01 0.589E+01 0.101E-02 -.249E-04 -.562E-03 0.306E+01 0.315E+01 0.995E+03 -.429E+01 -.606E+01 -.100E+04 0.123E+01 0.290E+01 0.589E+01 -.461E-02 0.197E-02 -.567E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.222E+02 0.934E+01 -.131E-03 -.201E-03 -.302E-03 0.211E+03 -.141E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.334E+02 -.252E+02 0.199E+02 -.577E-02 0.443E-02 -.513E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.222E+02 0.934E+01 -.131E-03 -.201E-03 -.302E-03 0.211E+03 -.141E+03 0.115E+04 -.245E+03 0.167E+03 -.117E+04 0.334E+02 -.252E+02 0.199E+02 -.577E-02 0.443E-02 -.513E-02 -.824E+01 -.850E+02 -.871E+03 0.944E+01 0.953E+02 0.902E+03 -.123E+01 -.103E+02 -.306E+02 0.348E-03 -.321E-03 -.865E-03 -.191E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.372E+01 0.424E+02 0.324E+02 0.550E-03 -.205E-02 -.302E-02 -.824E+01 -.850E+02 -.871E+03 0.944E+01 0.953E+02 0.902E+03 -.123E+01 -.103E+02 -.306E+02 0.348E-03 -.321E-03 -.865E-03 -.191E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.372E+01 0.424E+02 0.324E+02 0.550E-03 -.205E-02 -.302E-02 -.136E+01 -.208E+03 0.235E+02 0.132E+01 0.249E+03 -.533E+02 0.136E-01 -.416E+02 0.298E+02 0.260E-03 -.645E-03 -.727E-03 0.632E+02 0.100E+03 0.477E+03 -.686E+02 -.113E+03 -.447E+03 0.534E+01 0.135E+02 -.297E+02 -.922E-03 0.148E-03 -.439E-02 -.136E+01 -.208E+03 0.235E+02 0.132E+01 0.249E+03 -.533E+02 0.136E-01 -.416E+02 0.298E+02 0.260E-03 -.645E-03 -.727E-03 0.632E+02 0.100E+03 0.477E+03 -.686E+02 -.113E+03 -.447E+03 0.534E+01 0.135E+02 -.297E+02 -.922E-03 0.148E-03 -.439E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.211E+03 0.347E+02 0.261E+02 0.938E+01 0.462E-03 0.115E-03 -.144E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.338E+02 -.203E+02 0.727E+01 -.693E-03 -.231E-03 -.319E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.211E+03 0.347E+02 0.261E+02 0.938E+01 0.462E-03 0.115E-03 -.144E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.338E+02 -.203E+02 0.727E+01 -.693E-03 -.231E-03 -.319E-02 -.113E+02 -.169E+02 0.201E+03 -.100E+01 0.106E+02 -.237E+03 0.123E+02 0.629E+01 0.361E+02 0.650E-03 -.932E-04 -.339E-02 0.206E+02 0.289E+02 0.604E+03 -.118E+02 -.401E+02 -.576E+03 -.882E+01 0.112E+02 -.272E+02 0.145E-02 -.175E-02 -.446E-02 -.113E+02 -.169E+02 0.201E+03 -.100E+01 0.106E+02 -.237E+03 0.123E+02 0.629E+01 0.361E+02 0.650E-03 -.932E-04 -.339E-02 0.206E+02 0.289E+02 0.604E+03 -.118E+02 -.401E+02 -.576E+03 -.882E+01 0.112E+02 -.272E+02 0.145E-02 -.175E-02 -.446E-02 -.329E+02 0.411E+02 0.942E+02 0.678E+02 -.535E+02 -.736E+02 -.349E+02 0.124E+02 -.206E+02 0.815E-04 -.870E-03 -.240E-02 0.476E+02 -.546E+02 0.753E+03 -.719E+02 0.632E+02 -.743E+03 0.243E+02 -.867E+01 -.954E+01 0.462E-03 0.111E-02 -.399E-02 -.329E+02 0.411E+02 0.942E+02 0.678E+02 -.535E+02 -.736E+02 -.349E+02 0.124E+02 -.206E+02 0.815E-04 -.870E-03 -.240E-02 0.476E+02 -.546E+02 0.753E+03 -.719E+02 0.632E+02 -.743E+03 0.243E+02 -.867E+01 -.954E+01 0.462E-03 0.111E-02 -.399E-02 0.533E+02 -.290E+02 0.179E+03 -.748E+02 0.397E+02 -.149E+03 0.215E+02 -.107E+02 -.294E+02 0.160E-02 0.866E-03 -.322E-02 -.561E+02 -.120E+02 0.511E+03 0.416E+02 -.114E+01 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.221E-02 0.293E-03 -.305E-02 0.533E+02 -.290E+02 0.179E+03 -.748E+02 0.397E+02 -.149E+03 0.215E+02 -.107E+02 -.294E+02 0.160E-02 0.866E-03 -.322E-02 -.561E+02 -.120E+02 0.511E+03 0.416E+02 -.114E+01 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.221E-02 0.293E-03 -.305E-02 0.164E+01 -.557E+01 -.768E+03 -.194E+02 0.739E+01 0.796E+03 0.178E+02 -.180E+01 -.279E+02 -.617E-03 0.140E-02 -.135E-02 0.367E+02 0.331E+01 -.109E+04 -.574E+02 0.125E+02 0.112E+04 0.208E+02 -.158E+02 -.289E+02 -.640E-03 -.212E-02 -.330E-02 0.164E+01 -.557E+01 -.768E+03 -.194E+02 0.739E+01 0.796E+03 0.178E+02 -.180E+01 -.279E+02 -.617E-03 0.140E-02 -.135E-02 0.367E+02 0.331E+01 -.109E+04 -.574E+02 0.125E+02 0.112E+04 0.208E+02 -.158E+02 -.289E+02 -.640E-03 -.212E-02 -.330E-02 0.124E+01 0.220E-01 -.775E+03 0.159E+02 0.273E+01 0.802E+03 -.171E+02 -.274E+01 -.266E+02 -.959E-03 -.706E-03 -.234E-03 -.345E+02 0.933E+01 -.108E+04 0.559E+02 0.855E+01 0.111E+04 -.214E+02 -.179E+02 -.267E+02 -.263E-02 0.771E-03 -.212E-02 0.124E+01 0.220E-01 -.775E+03 0.159E+02 0.273E+01 0.802E+03 -.171E+02 -.274E+01 -.266E+02 -.959E-03 -.706E-03 -.234E-03 -.345E+02 0.933E+01 -.108E+04 0.559E+02 0.855E+01 0.111E+04 -.214E+02 -.179E+02 -.267E+02 -.263E-02 0.771E-03 -.212E-02 -.393E+02 -.188E+02 -.111E+04 0.703E+02 0.151E+02 0.108E+04 -.310E+02 0.372E+01 0.281E+02 -.397E-02 0.316E-02 -.487E-02 0.397E+01 -.698E+01 -.398E+03 -.261E+01 0.215E+02 0.423E+03 -.135E+01 -.146E+02 -.253E+02 -.964E-03 0.703E-04 -.555E-03 -.393E+02 -.188E+02 -.111E+04 0.703E+02 0.151E+02 0.108E+04 -.310E+02 0.372E+01 0.281E+02 -.397E-02 0.316E-02 -.487E-02 0.397E+01 -.698E+01 -.398E+03 -.261E+01 0.215E+02 0.423E+03 -.135E+01 -.146E+02 -.253E+02 -.964E-03 0.703E-04 -.555E-03 0.132E+02 -.535E+02 -.234E+02 -.153E+02 0.599E+02 0.284E+02 0.219E+01 -.636E+01 -.495E+01 0.144E-04 -.314E-04 -.421E-03 0.213E+01 0.125E+02 0.173E+03 -.377E+00 -.154E+02 -.178E+03 -.176E+01 0.287E+01 0.439E+01 0.287E-03 -.642E-03 -.167E-02 0.132E+02 -.535E+02 -.234E+02 -.153E+02 0.599E+02 0.284E+02 0.219E+01 -.636E+01 -.495E+01 0.144E-04 -.314E-04 -.421E-03 0.213E+01 0.125E+02 0.173E+03 -.377E+00 -.154E+02 -.178E+03 -.176E+01 0.287E+01 0.439E+01 0.287E-03 -.642E-03 -.167E-02 -.479E+02 0.288E+02 -.762E+01 0.540E+02 -.330E+02 0.112E+02 -.601E+01 0.430E+01 -.361E+01 -.166E-03 0.943E-04 -.535E-03 0.415E+02 -.241E+02 0.141E+03 -.469E+02 0.292E+02 -.143E+03 0.538E+01 -.508E+01 0.256E+01 0.170E-04 -.183E-03 -.807E-03 -.479E+02 0.288E+02 -.762E+01 0.540E+02 -.330E+02 0.112E+02 -.601E+01 0.430E+01 -.361E+01 -.166E-03 0.943E-04 -.535E-03 0.415E+02 -.241E+02 0.141E+03 -.469E+02 0.292E+02 -.143E+03 0.538E+01 -.508E+01 0.256E+01 0.170E-04 -.183E-03 -.807E-03 0.568E+02 0.480E+02 0.637E+02 -.627E+02 -.527E+02 -.672E+02 0.593E+01 0.469E+01 0.349E+01 0.448E-04 -.582E-04 -.385E-03 -.356E+02 -.233E+02 0.112E+03 0.419E+02 0.271E+02 -.112E+03 -.619E+01 -.378E+01 -.551E+00 -.436E-03 -.104E-03 -.739E-03 0.568E+02 0.480E+02 0.637E+02 -.627E+02 -.527E+02 -.672E+02 0.593E+01 0.469E+01 0.349E+01 0.448E-04 -.582E-04 -.385E-03 -.356E+02 -.233E+02 0.112E+03 0.419E+02 0.271E+02 -.112E+03 -.619E+01 -.378E+01 -.551E+00 -.436E-03 -.104E-03 -.739E-03 0.256E+02 -.607E+02 0.200E+02 -.285E+02 0.683E+02 -.203E+02 0.279E+01 -.756E+01 0.320E+00 0.714E-05 0.189E-04 -.417E-03 -.104E+02 0.246E+02 0.191E+03 0.112E+02 -.302E+02 -.196E+03 -.776E+00 0.566E+01 0.462E+01 -.193E-03 0.476E-03 -.531E-03 0.256E+02 -.607E+02 0.200E+02 -.285E+02 0.683E+02 -.203E+02 0.279E+01 -.756E+01 0.320E+00 0.714E-05 0.189E-04 -.417E-03 -.104E+02 0.246E+02 0.191E+03 0.112E+02 -.302E+02 -.196E+03 -.776E+00 0.566E+01 0.462E+01 -.193E-03 0.476E-03 -.531E-03 -.695E+02 -.160E+02 0.701E+02 0.770E+02 0.168E+02 -.727E+02 -.745E+01 -.889E+00 0.268E+01 -.223E-03 0.139E-03 -.621E-03 -.813E+00 -.308E+01 0.159E+03 -.231E+01 0.361E+01 -.164E+03 0.314E+01 -.535E+00 0.453E+01 0.437E-03 -.688E-04 -.227E-03 -.695E+02 -.160E+02 0.701E+02 0.770E+02 0.168E+02 -.727E+02 -.745E+01 -.889E+00 0.268E+01 -.223E-03 0.139E-03 -.621E-03 -.813E+00 -.308E+01 0.159E+03 -.231E+01 0.361E+01 -.164E+03 0.314E+01 -.535E+00 0.453E+01 0.437E-03 -.688E-04 -.227E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.275E-04 0.393E-03 -.403E-03 -.608E+02 -.340E+02 0.113E+03 0.677E+02 0.379E+02 -.115E+03 -.689E+01 -.386E+01 0.164E+01 -.135E-03 -.154E-03 -.708E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.275E-04 0.393E-03 -.403E-03 -.608E+02 -.340E+02 0.113E+03 0.677E+02 0.379E+02 -.115E+03 -.689E+01 -.386E+01 0.164E+01 -.135E-03 -.154E-03 -.708E-03 0.219E+01 -.207E+02 -.421E+02 -.331E+01 0.250E+02 0.364E+02 0.112E+01 -.426E+01 0.566E+01 -.765E-05 0.146E-03 -.283E-03 0.174E+02 0.612E+02 -.145E+03 -.178E+02 -.683E+02 0.143E+03 0.384E+00 0.707E+01 0.274E+01 0.151E-03 -.187E-03 -.276E-03 0.219E+01 -.207E+02 -.421E+02 -.331E+01 0.250E+02 0.364E+02 0.112E+01 -.426E+01 0.566E+01 -.765E-05 0.146E-03 -.283E-03 0.174E+02 0.612E+02 -.145E+03 -.178E+02 -.683E+02 0.143E+03 0.384E+00 0.707E+01 0.274E+01 0.151E-03 -.187E-03 -.276E-03 -.489E+02 0.143E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.619E+01 0.403E+01 0.135E+01 0.162E-03 -.173E-04 -.302E-03 -.505E+02 -.205E+02 -.150E+03 0.569E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.299E-03 -.806E-04 -.343E-03 -.489E+02 0.143E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.619E+01 0.403E+01 0.135E+01 0.162E-03 -.173E-04 -.302E-03 -.505E+02 -.205E+02 -.150E+03 0.569E+02 0.230E+02 0.147E+03 -.633E+01 -.249E+01 0.307E+01 0.299E-03 -.806E-04 -.343E-03 0.479E+02 0.157E+02 -.106E+03 -.540E+02 -.198E+02 0.105E+03 0.605E+01 0.406E+01 0.142E+01 0.197E-03 -.353E-04 -.611E-04 0.511E+02 -.171E+02 -.147E+03 -.575E+02 0.194E+02 0.144E+03 0.644E+01 -.228E+01 0.321E+01 0.355E-04 -.682E-05 -.272E-03 0.479E+02 0.157E+02 -.106E+03 -.540E+02 -.198E+02 0.105E+03 0.605E+01 0.406E+01 0.142E+01 0.197E-03 -.353E-04 -.611E-04 0.511E+02 -.171E+02 -.147E+03 -.575E+02 0.194E+02 0.144E+03 0.644E+01 -.228E+01 0.321E+01 0.355E-04 -.682E-05 -.272E-03 -.281E+01 -.144E+02 -.449E+02 0.391E+01 0.183E+02 0.396E+02 -.112E+01 -.383E+01 0.537E+01 0.348E-04 -.198E-03 0.534E-04 -.141E+02 0.662E+02 -.155E+03 0.142E+02 -.737E+02 0.153E+03 -.169E+00 0.749E+01 0.203E+01 -.115E-03 0.115E-03 -.302E-03 -.281E+01 -.144E+02 -.449E+02 0.391E+01 0.183E+02 0.396E+02 -.112E+01 -.383E+01 0.537E+01 0.348E-04 -.198E-03 0.534E-04 -.141E+02 0.662E+02 -.155E+03 0.142E+02 -.737E+02 0.153E+03 -.169E+00 0.749E+01 0.203E+01 -.115E-03 0.115E-03 -.302E-03 0.475E+02 -.663E+02 -.199E+03 -.525E+02 0.731E+02 0.200E+03 0.494E+01 -.675E+01 -.767E+00 0.728E-04 -.268E-03 -.514E-03 0.389E+02 0.108E+02 -.325E+01 -.456E+02 -.123E+02 -.875E+00 0.667E+01 0.154E+01 0.409E+01 -.618E-04 0.116E-04 -.177E-03 0.475E+02 -.663E+02 -.199E+03 -.525E+02 0.731E+02 0.200E+03 0.494E+01 -.675E+01 -.767E+00 0.728E-04 -.268E-03 -.514E-03 0.389E+02 0.108E+02 -.325E+01 -.456E+02 -.123E+02 -.875E+00 0.667E+01 0.154E+01 0.409E+01 -.618E-04 0.116E-04 -.177E-03 0.124E+02 0.487E+02 -.249E+03 -.137E+02 -.539E+02 0.256E+03 0.126E+01 0.525E+01 -.650E+01 0.109E-03 -.115E-03 -.489E-03 -.334E+02 0.208E+02 -.516E+01 0.397E+02 -.234E+02 0.117E+01 -.632E+01 0.258E+01 0.397E+01 -.146E-03 0.783E-04 -.174E-03 0.124E+02 0.487E+02 -.249E+03 -.137E+02 -.539E+02 0.256E+03 0.126E+01 0.525E+01 -.650E+01 0.109E-03 -.115E-03 -.489E-03 -.334E+02 0.208E+02 -.516E+01 0.397E+02 -.234E+02 0.117E+01 -.632E+01 0.258E+01 0.397E+01 -.146E-03 0.783E-04 -.174E-03 ----------------------------------------------------------------------------------------------- 0.782E+01 0.226E+02 0.156E+03 0.156E-12 0.178E-13 -.638E-11 -.778E+01 -.226E+02 -.155E+03 -.251E-01 0.942E-02 -.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13514 -0.16357 15.15066 -0.014189 -0.013032 -0.005509 3.47010 4.78673 15.15066 -0.014189 -0.013032 -0.005509 6.88110 9.14294 21.21782 -0.008498 -0.009834 0.003578 3.27587 4.19265 21.21782 -0.008498 -0.009834 0.003578 3.20728 8.19749 19.00632 0.020200 0.049254 0.025924 3.92805 1.49279 12.66659 0.004536 -0.006975 -0.029924 6.81252 3.24719 19.00632 0.020200 0.049254 0.025924 0.32282 6.44309 12.66659 0.004536 -0.006975 -0.029924 0.84075 2.44744 18.80413 0.024813 -0.049470 -0.013273 6.43451 7.36588 12.31244 -0.000667 0.012244 0.007910 4.44599 7.39774 18.80413 0.024813 -0.049470 -0.013273 2.82927 2.41559 12.31244 -0.000667 0.012244 0.007910 3.26346 8.72094 20.48903 -0.025135 -0.008586 0.009819 4.03495 0.32147 11.83048 0.015530 0.003553 0.012919 6.86870 3.77065 20.48903 -0.025135 -0.008586 0.009819 0.42971 5.27176 11.83048 0.015530 0.003553 0.012919 3.12697 9.36739 18.16085 -0.023358 0.001477 -0.017501 3.66306 0.99477 14.13739 -0.006831 0.005468 0.026498 6.73220 4.41710 18.16085 -0.023358 0.001477 -0.017501 0.05783 5.94507 14.13739 -0.006831 0.005468 0.026498 2.03234 7.30218 18.90080 -0.001711 -0.002213 -0.006167 5.22352 2.27230 12.74738 -0.014282 -0.009660 0.005056 5.63758 2.35188 18.90080 -0.001711 -0.002213 -0.006167 1.61828 7.22259 12.74738 -0.014282 -0.009660 0.005056 1.18639 0.62909 16.57579 0.002179 -0.003831 -0.000761 5.51162 8.74677 14.21270 -0.007667 0.001523 -0.039968 4.79163 5.57939 16.57579 0.002179 -0.003831 -0.000761 1.90638 3.79647 14.21270 -0.007667 0.001523 -0.039968 1.91291 5.06948 16.65457 0.007933 0.000220 0.007932 4.95305 4.63901 13.85514 -0.001101 -0.007389 -0.001717 5.51814 0.11918 16.65457 0.007933 0.000220 0.007932 1.34782 9.58930 13.85514 -0.001101 -0.007389 -0.001717 0.59853 7.73859 15.89103 0.013020 -0.005104 -0.007493 6.75660 1.87187 14.71062 -0.001722 0.011206 -0.020625 4.20377 2.78829 15.89103 0.013020 -0.005104 -0.007493 3.15136 6.82216 14.71062 -0.001722 0.011206 -0.020625 1.21460 0.58241 20.66851 -0.007741 0.008006 0.016148 1.17390 7.85857 21.98109 0.006809 -0.007418 -0.010510 4.81984 5.53270 20.66851 -0.007741 0.008006 0.016148 4.77913 2.90827 21.98109 0.006809 -0.007418 -0.010510 1.70080 5.50938 20.71114 0.012935 -0.009402 0.025791 1.77656 2.92385 21.97280 -0.006584 0.009337 -0.006758 5.30604 0.55909 20.71114 0.012935 -0.009402 0.025791 5.38179 7.87414 21.97280 -0.006584 0.009337 -0.006758 3.29168 5.17025 23.12531 -0.005992 0.008591 0.005522 3.26036 3.39630 19.38153 0.003777 -0.000558 0.000562 6.89691 0.21995 23.12531 -0.005992 0.008591 0.005522 6.86560 8.34659 19.38153 0.003777 -0.000558 0.000562 0.94396 1.36056 17.17004 0.009298 0.009089 0.010154 5.85308 8.20447 13.38353 0.007729 0.002247 0.017197 4.54919 6.31086 17.17004 0.009298 0.009089 0.010154 2.24785 3.25417 13.38353 0.007729 0.002247 0.017197 1.89605 0.13025 17.02647 0.007638 -0.000739 -0.000866 4.83749 9.39210 13.88135 0.018424 -0.017135 0.006565 5.50128 5.08054 17.02647 0.007638 -0.000739 -0.000866 1.23226 4.44181 13.88135 0.018424 -0.017135 0.006565 1.20544 4.53567 16.24438 -0.012422 -0.006550 -0.016452 5.81175 5.14720 13.92432 0.002263 -0.009393 -0.007687 4.81067 9.48597 16.24438 -0.012422 -0.006550 -0.016452 2.20652 0.19690 13.92432 0.002263 -0.009393 -0.007687 1.55688 5.98612 16.60457 -0.004639 0.013279 -0.000499 5.07387 3.86128 13.23697 0.005514 0.008109 0.011723 5.16212 1.03583 16.60457 -0.004639 0.013279 -0.000499 1.46863 8.81158 13.23697 0.005514 0.008109 0.011723 1.52063 7.84453 15.55647 -0.015719 -0.005110 0.007837 6.16305 1.98541 13.85514 0.001282 -0.003758 0.015094 5.12587 2.89423 15.55647 -0.015719 -0.005110 0.007837 2.55782 6.93570 13.85514 0.001282 -0.003758 0.015094 0.25076 7.03757 15.19839 0.009741 0.011593 0.011000 0.38339 2.34276 14.50029 0.013834 0.003933 0.003330 3.85599 2.08728 15.19839 0.009741 0.011593 0.011000 3.98862 7.29305 14.50029 0.013834 0.003933 0.003330 1.06572 1.17719 19.86954 -0.006414 0.002878 -0.007380 1.13220 6.93580 21.61015 -0.003254 0.008139 0.002913 4.67095 6.12748 19.86954 -0.006414 0.002878 -0.007380 4.73744 1.98551 21.61015 -0.003254 0.008139 0.002913 2.03314 0.04823 20.47663 0.016140 -0.009291 -0.011428 2.01852 8.18128 21.55692 -0.004596 0.005346 -0.007800 5.63838 4.99853 20.47663 0.016140 -0.009291 -0.011428 5.62375 3.23098 21.55692 -0.004596 0.005346 -0.007800 0.89044 4.96296 20.50996 -0.021800 -0.016801 -0.010571 0.92931 3.21564 21.53788 0.011149 0.003752 0.008151 4.49567 0.01266 20.50996 -0.021800 -0.016801 -0.010571 4.53455 8.16594 21.53788 0.011149 0.003752 0.008151 1.86275 6.09630 19.89501 0.003630 0.005234 -0.016385 1.79390 1.97132 21.69904 -0.005869 0.011346 0.009390 5.46799 1.14601 19.89501 0.003630 0.005234 -0.016385 5.39913 6.92161 21.69904 -0.005869 0.011346 0.009390 2.70420 5.93964 23.23405 -0.007175 0.006957 -0.002528 2.44051 3.19813 18.87189 -0.000257 0.000897 0.000834 6.30944 0.98934 23.23405 -0.007175 0.006957 -0.002528 6.04575 8.14842 18.87189 -0.000257 0.000897 0.000834 -0.48100 -0.36852 23.88156 -0.010770 0.000268 -0.015112 0.44165 8.01957 18.88184 0.000018 -0.001698 0.005065 3.12423 4.58178 23.88156 -0.010770 0.000268 -0.015112 4.04688 3.06927 18.88184 0.000018 -0.001698 0.005065 ----------------------------------------------------------------------------------- total drift: 0.009515 -0.004299 0.003952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8210092648 eV energy without entropy= -504.8210092648 energy(sigma->0) = -504.82100926 d Force = 0.9230555E-03[ 0.629E-03, 0.122E-02] d Energy = 0.9153597E-03 0.770E-05 d Force =-0.1615011E+02[-0.161E+02,-0.162E+02] d Ewald =-0.1615011E+02 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000915 1 .order -0.000923 -0.001217 -0.000629 (g-gl).g = 0.434E-02 g.g = 0.400E-02 gl.gl = 0.493E-02 g(Force) = 0.400E-02 g(Stress)= 0.000E+00 ortho =-0.514E-04 gamma = 0.88195 trial = 0.30782 opt step = 0.63775 (harmonic = 0.63775) maximal distance =0.00632014 next E = -504.821354 (d E = -0.00126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1937554E-02 (-0.6913981E-01) number of electron 319.9999994 magnetization augmentation part 24.2868341 magnetization free energy = -0.499469988910E+03 energy without entropy= -0.499469988910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1401283E-02 (-0.1499763E-02) number of electron 319.9999994 magnetization augmentation part 24.2871857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0360 1.0360 free energy = -0.499471390193E+03 energy without entropy= -0.499471390193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5898329E-04 (-0.3301259E-04) number of electron 319.9999994 magnetization augmentation part 24.2871828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 1.0559 1.7790 free energy = -0.499471331210E+03 energy without entropy= -0.499471331210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3887450E-05 (-0.1845017E-04) number of electron 319.9999994 magnetization augmentation part 24.2871647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.0891 1.1520 1.1520 free energy = -0.499471335097E+03 energy without entropy= -0.499471335097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 417( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4670561E-05 (-0.5347185E-05) number of electron 319.9999994 magnetization augmentation part 24.2871647 magnetization free energy = -0.499471339768E+03 energy without entropy= -0.499471339768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6468 2 -41.6468 3 -44.6579 4 -44.6579 5-100.1072 6 -96.0920 7-100.1072 8 -96.0920 9 -79.8721 10 -75.7427 11 -79.8721 12 -75.7427 13 -80.2020 14 -75.3653 15 -80.2020 16 -75.3653 17 -79.4488 18 -76.2132 19 -79.4488 20 -76.2132 21 -79.7967 22 -76.0142 23 -79.7967 24 -76.0142 25 -78.5646 26 -77.1374 27 -78.5646 28 -77.1374 29 -78.5349 30 -76.6708 31 -78.5349 32 -76.6708 33 -77.5605 34 -77.3326 35 -77.5605 36 -77.3326 37 -80.7999 38 -80.7455 39 -80.7999 40 -80.7455 41 -80.7488 42 -80.6002 43 -80.7488 44 -80.6002 45 -81.6354 46 -79.9191 47 -81.6354 48 -79.9191 49 -42.5254 50 -39.3771 51 -42.5254 52 -39.3771 53 -42.3159 54 -40.6049 55 -42.3159 56 -40.6049 57 -42.3536 58 -39.9076 59 -42.3536 60 -39.9076 61 -42.1031 62 -39.8156 63 -42.1031 64 -39.8156 65 -41.3935 66 -39.6753 67 -41.3935 68 -39.6753 69 -40.0181 70 -41.0728 71 -40.0181 72 -41.0728 73 -43.7872 74 -44.1928 75 -43.7872 76 -44.1928 77 -44.1678 78 -44.1448 79 -44.1678 80 -44.1448 81 -44.1036 82 -44.0864 83 -44.1036 84 -44.0864 85 -43.5205 86 -44.0937 87 -43.5205 88 -44.0937 89 -45.4486 90 -43.3160 91 -45.4486 92 -43.3160 93 -45.4662 94 -43.2581 95 -45.4662 96 -43.2581 E-fermi : -1.7237 XC(G=0): -4.2119 alpha+bet : -3.1374 Fermi energy: -1.7237004232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5664 2.00000 2 -28.5484 2.00000 3 -26.3367 2.00000 4 -26.3258 2.00000 5 -25.7529 2.00000 6 -25.6567 2.00000 7 -25.5658 2.00000 8 -25.4815 2.00000 9 -25.4489 2.00000 10 -25.2172 2.00000 11 -25.1053 2.00000 12 -25.0544 2.00000 13 -24.6504 2.00000 14 -24.6431 2.00000 15 -24.5040 2.00000 16 -24.4822 2.00000 17 -24.4256 2.00000 18 -24.4049 2.00000 19 -24.3665 2.00000 20 -24.3515 2.00000 21 -24.1639 2.00000 22 -24.0662 2.00000 23 -23.3567 2.00000 24 -23.3300 2.00000 25 -23.2460 2.00000 26 -23.2412 2.00000 27 -22.1958 2.00000 28 -22.1944 2.00000 29 -21.8534 2.00000 30 -21.8489 2.00000 31 -21.6682 2.00000 32 -21.5873 2.00000 33 -21.3431 2.00000 34 -21.2331 2.00000 35 -20.4325 2.00000 36 -20.3661 2.00000 37 -20.3526 2.00000 38 -20.3180 2.00000 39 -20.1606 2.00000 40 -20.0942 2.00000 41 -14.8568 2.00000 42 -14.4688 2.00000 43 -14.1809 2.00000 44 -14.1564 2.00000 45 -13.8888 2.00000 46 -13.7680 2.00000 47 -13.5133 2.00000 48 -13.1752 2.00000 49 -12.9788 2.00000 50 -12.8571 2.00000 51 -12.8537 2.00000 52 -12.8515 2.00000 53 -12.6355 2.00000 54 -12.6061 2.00000 55 -12.0597 2.00000 56 -11.8694 2.00000 57 -11.8244 2.00000 58 -11.6832 2.00000 59 -11.6381 2.00000 60 -11.3358 2.00000 61 -11.3120 2.00000 62 -11.2462 2.00000 63 -11.0997 2.00000 64 -10.9713 2.00000 65 -10.8503 2.00000 66 -10.7576 2.00000 67 -10.7489 2.00000 68 -10.7119 2.00000 69 -10.6051 2.00000 70 -10.5185 2.00000 71 -10.4078 2.00000 72 -10.2979 2.00000 73 -10.2188 2.00000 74 -10.0773 2.00000 75 -10.0526 2.00000 76 -10.0512 2.00000 77 -10.0105 2.00000 78 -9.7881 2.00000 79 -9.7684 2.00000 80 -9.7324 2.00000 81 -9.7322 2.00000 82 -9.6534 2.00000 83 -9.6136 2.00000 84 -9.5052 2.00000 85 -9.1833 2.00000 86 -8.8989 2.00000 87 -8.7722 2.00000 88 -8.6887 2.00000 89 -8.5456 2.00000 90 -8.5020 2.00000 91 -8.4847 2.00000 92 -8.3827 2.00000 93 -8.3801 2.00000 94 -8.3215 2.00000 95 -8.2491 2.00000 96 -8.2373 2.00000 97 -8.1358 2.00000 98 -8.1130 2.00000 99 -8.0131 2.00000 100 -7.9921 2.00000 101 -7.9385 2.00000 102 -7.9327 2.00000 103 -7.9232 2.00000 104 -7.8921 2.00000 105 -7.8628 2.00000 106 -7.8484 2.00000 107 -7.7828 2.00000 108 -7.7694 2.00000 109 -7.7462 2.00000 110 -7.5641 2.00000 111 -7.5559 2.00000 112 -7.5251 2.00000 113 -7.4987 2.00000 114 -7.3485 2.00000 115 -7.1935 2.00000 116 -6.9846 2.00000 117 -6.8359 2.00000 118 -6.8186 2.00000 119 -6.8153 2.00000 120 -6.7784 2.00000 121 -6.7273 2.00000 122 -6.6931 2.00000 123 -6.5489 2.00000 124 -6.5332 2.00000 125 -6.3674 2.00000 126 -6.3537 2.00000 127 -6.2690 2.00000 128 -6.2629 2.00000 129 -6.2129 2.00000 130 -6.1024 2.00000 131 -6.0704 2.00000 132 -6.0115 2.00000 133 -5.4241 2.00000 134 -5.3878 2.00000 135 -5.3765 2.00000 136 -5.2637 2.00000 137 -5.1026 2.00000 138 -5.0365 2.00000 139 -4.9070 2.00000 140 -4.7887 2.00000 141 -4.5551 2.00000 142 -4.5302 2.00000 143 -4.4836 2.00000 144 -4.3252 2.00000 145 -4.3111 2.00000 146 -4.2155 2.00000 147 -3.9778 2.00000 148 -3.9549 2.00000 149 -3.8579 2.00000 150 -3.8521 2.00000 151 -3.7569 2.00000 152 -3.7340 2.00000 153 -3.5780 2.00000 154 -3.4644 2.00000 155 -2.5167 2.00000 156 -2.4622 2.00000 157 -2.3006 2.00000 158 -2.1970 2.00000 159 -2.0044 2.00000 160 -1.9819 2.00000 161 -1.4619 0.00000 162 -0.2219 0.00000 163 0.0267 0.00000 164 0.4319 0.00000 165 1.0239 0.00000 166 1.2593 0.00000 167 1.6257 0.00000 168 1.8378 0.00000 169 1.9566 0.00000 170 1.9908 0.00000 171 2.0339 0.00000 172 2.3205 0.00000 173 2.4630 0.00000 174 2.4668 0.00000 175 2.6579 0.00000 176 2.7776 0.00000 177 2.8984 0.00000 178 2.9169 0.00000 179 2.9543 0.00000 180 2.9991 0.00000 181 3.0274 0.00000 182 3.1914 0.00000 183 3.2497 0.00000 184 3.3157 0.00000 185 3.4460 0.00000 186 3.4868 0.00000 187 3.5127 0.00000 188 3.7252 0.00000 189 3.7464 0.00000 190 3.7764 0.00000 191 3.8410 0.00000 192 3.9460 0.00000 193 4.1108 0.00000 194 4.1353 0.00000 195 4.1511 0.00000 196 4.2098 0.00000 197 4.2509 0.00000 198 4.4833 0.00000 199 4.4938 0.00000 200 4.5530 0.00000 201 4.7498 0.00000 202 5.0348 0.00000 203 5.0572 0.00000 204 5.0811 0.00000 205 5.1501 0.00000 206 5.2163 0.00000 207 5.2282 0.00000 208 5.3098 0.00000 209 5.3208 0.00000 210 5.3680 0.00000 211 5.4546 0.00000 212 5.4981 0.00000 213 5.5355 0.00000 214 5.5638 0.00000 215 5.6380 0.00000 216 5.6734 0.00000 217 5.7364 0.00000 218 5.7869 0.00000 219 5.8023 0.00000 220 5.8348 0.00000 221 5.8502 0.00000 222 5.9413 0.00000 223 6.0095 0.00000 224 6.0476 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5598 2.00000 2 -28.5508 2.00000 3 -26.3335 2.00000 4 -26.3280 2.00000 5 -25.7347 2.00000 6 -25.6892 2.00000 7 -25.5408 2.00000 8 -25.5005 2.00000 9 -25.4018 2.00000 10 -25.2870 2.00000 11 -25.0969 2.00000 12 -25.0723 2.00000 13 -24.7032 2.00000 14 -24.6918 2.00000 15 -24.4978 2.00000 16 -24.4868 2.00000 17 -24.4783 2.00000 18 -24.4633 2.00000 19 -24.2448 2.00000 20 -24.2169 2.00000 21 -24.1444 2.00000 22 -24.0722 2.00000 23 -23.3526 2.00000 24 -23.3394 2.00000 25 -23.2432 2.00000 26 -23.2411 2.00000 27 -22.1921 2.00000 28 -22.1911 2.00000 29 -21.8872 2.00000 30 -21.8861 2.00000 31 -21.6207 2.00000 32 -21.5802 2.00000 33 -21.3062 2.00000 34 -21.2542 2.00000 35 -20.4132 2.00000 36 -20.3731 2.00000 37 -20.3549 2.00000 38 -20.3445 2.00000 39 -20.1396 2.00000 40 -20.1063 2.00000 41 -14.8294 2.00000 42 -14.6555 2.00000 43 -14.1751 2.00000 44 -14.1621 2.00000 45 -13.8934 2.00000 46 -13.8190 2.00000 47 -13.3720 2.00000 48 -13.2859 2.00000 49 -13.1105 2.00000 50 -13.0761 2.00000 51 -12.8157 2.00000 52 -12.7898 2.00000 53 -12.5934 2.00000 54 -12.5354 2.00000 55 -11.9866 2.00000 56 -11.9523 2.00000 57 -11.6284 2.00000 58 -11.5525 2.00000 59 -11.5353 2.00000 60 -11.3013 2.00000 61 -11.2793 2.00000 62 -11.2754 2.00000 63 -11.0391 2.00000 64 -10.9644 2.00000 65 -10.8570 2.00000 66 -10.8200 2.00000 67 -10.7869 2.00000 68 -10.6698 2.00000 69 -10.5689 2.00000 70 -10.5033 2.00000 71 -10.3159 2.00000 72 -10.2621 2.00000 73 -10.1408 2.00000 74 -10.1179 2.00000 75 -10.0784 2.00000 76 -10.0257 2.00000 77 -9.9999 2.00000 78 -9.9970 2.00000 79 -9.7440 2.00000 80 -9.7364 2.00000 81 -9.7217 2.00000 82 -9.6202 2.00000 83 -9.5607 2.00000 84 -9.4682 2.00000 85 -9.1479 2.00000 86 -8.9170 2.00000 87 -8.8368 2.00000 88 -8.7217 2.00000 89 -8.5996 2.00000 90 -8.5634 2.00000 91 -8.3944 2.00000 92 -8.3730 2.00000 93 -8.3373 2.00000 94 -8.3119 2.00000 95 -8.2436 2.00000 96 -8.1975 2.00000 97 -8.1515 2.00000 98 -8.1288 2.00000 99 -8.0874 2.00000 100 -8.0554 2.00000 101 -8.0399 2.00000 102 -7.9983 2.00000 103 -7.9698 2.00000 104 -7.8650 2.00000 105 -7.8476 2.00000 106 -7.7953 2.00000 107 -7.7870 2.00000 108 -7.7246 2.00000 109 -7.6788 2.00000 110 -7.5829 2.00000 111 -7.5435 2.00000 112 -7.5416 2.00000 113 -7.5005 2.00000 114 -7.4982 2.00000 115 -7.1244 2.00000 116 -7.0701 2.00000 117 -6.8540 2.00000 118 -6.8533 2.00000 119 -6.7773 2.00000 120 -6.7396 2.00000 121 -6.7328 2.00000 122 -6.7003 2.00000 123 -6.4596 2.00000 124 -6.4565 2.00000 125 -6.3804 2.00000 126 -6.3630 2.00000 127 -6.3163 2.00000 128 -6.2372 2.00000 129 -6.2108 2.00000 130 -6.1950 2.00000 131 -6.1229 2.00000 132 -6.1018 2.00000 133 -5.4578 2.00000 134 -5.4318 2.00000 135 -5.3485 2.00000 136 -5.2728 2.00000 137 -5.0695 2.00000 138 -5.0332 2.00000 139 -4.8790 2.00000 140 -4.8308 2.00000 141 -4.5522 2.00000 142 -4.5444 2.00000 143 -4.4169 2.00000 144 -4.3550 2.00000 145 -4.3203 2.00000 146 -4.2860 2.00000 147 -3.9925 2.00000 148 -3.9870 2.00000 149 -3.8382 2.00000 150 -3.8194 2.00000 151 -3.7595 2.00000 152 -3.7565 2.00000 153 -3.5394 2.00000 154 -3.4823 2.00000 155 -2.4902 2.00000 156 -2.4646 2.00000 157 -2.2718 2.00000 158 -2.2205 2.00000 159 -2.0053 2.00000 160 -1.9945 2.00000 161 -1.1071 0.00000 162 -0.3909 0.00000 163 0.3667 0.00000 164 0.5686 0.00000 165 0.7289 0.00000 166 1.2552 0.00000 167 1.4554 0.00000 168 1.7013 0.00000 169 1.8654 0.00000 170 1.9045 0.00000 171 2.1799 0.00000 172 2.3567 0.00000 173 2.4685 0.00000 174 2.4987 0.00000 175 2.5812 0.00000 176 2.7169 0.00000 177 2.8568 0.00000 178 2.8749 0.00000 179 3.0549 0.00000 180 3.0893 0.00000 181 3.1152 0.00000 182 3.1705 0.00000 183 3.3122 0.00000 184 3.3721 0.00000 185 3.4088 0.00000 186 3.4808 0.00000 187 3.5300 0.00000 188 3.5805 0.00000 189 3.7844 0.00000 190 3.8573 0.00000 191 3.9524 0.00000 192 3.9991 0.00000 193 4.2282 0.00000 194 4.2845 0.00000 195 4.3524 0.00000 196 4.3751 0.00000 197 4.3789 0.00000 198 4.5131 0.00000 199 4.6159 0.00000 200 4.6378 0.00000 201 4.7632 0.00000 202 4.7947 0.00000 203 4.8888 0.00000 204 5.0158 0.00000 205 5.0461 0.00000 206 5.1040 0.00000 207 5.1569 0.00000 208 5.2496 0.00000 209 5.2811 0.00000 210 5.3755 0.00000 211 5.4211 0.00000 212 5.4299 0.00000 213 5.5748 0.00000 214 5.5917 0.00000 215 5.6636 0.00000 216 5.7090 0.00000 217 5.7446 0.00000 218 5.7657 0.00000 219 5.8155 0.00000 220 5.8340 0.00000 221 5.8969 0.00000 222 5.9231 0.00000 223 6.0215 0.00000 224 6.0489 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5574 2.00000 2 -28.5574 2.00000 3 -26.3311 2.00000 4 -26.3311 2.00000 5 -25.6999 2.00000 6 -25.6999 2.00000 7 -25.5781 2.00000 8 -25.5781 2.00000 9 -25.2547 2.00000 10 -25.2547 2.00000 11 -25.1140 2.00000 12 -25.1140 2.00000 13 -24.6451 2.00000 14 -24.6451 2.00000 15 -24.4932 2.00000 16 -24.4932 2.00000 17 -24.4148 2.00000 18 -24.4148 2.00000 19 -24.3593 2.00000 20 -24.3593 2.00000 21 -24.1113 2.00000 22 -24.1113 2.00000 23 -23.3439 2.00000 24 -23.3439 2.00000 25 -23.2436 2.00000 26 -23.2436 2.00000 27 -22.1952 2.00000 28 -22.1952 2.00000 29 -21.8523 2.00000 30 -21.8523 2.00000 31 -21.6262 2.00000 32 -21.6262 2.00000 33 -21.2920 2.00000 34 -21.2920 2.00000 35 -20.3953 2.00000 36 -20.3953 2.00000 37 -20.3342 2.00000 38 -20.3342 2.00000 39 -20.1288 2.00000 40 -20.1288 2.00000 41 -14.7142 2.00000 42 -14.7142 2.00000 43 -14.1675 2.00000 44 -14.1675 2.00000 45 -13.6581 2.00000 46 -13.6581 2.00000 47 -13.4818 2.00000 48 -13.4818 2.00000 49 -12.9348 2.00000 50 -12.9348 2.00000 51 -12.8258 2.00000 52 -12.8258 2.00000 53 -12.6660 2.00000 54 -12.6660 2.00000 55 -11.9264 2.00000 56 -11.9264 2.00000 57 -11.6977 2.00000 58 -11.6977 2.00000 59 -11.5116 2.00000 60 -11.5116 2.00000 61 -11.3015 2.00000 62 -11.3015 2.00000 63 -11.0026 2.00000 64 -11.0026 2.00000 65 -10.8343 2.00000 66 -10.8343 2.00000 67 -10.7761 2.00000 68 -10.7761 2.00000 69 -10.5722 2.00000 70 -10.5722 2.00000 71 -10.3396 2.00000 72 -10.3396 2.00000 73 -10.1280 2.00000 74 -10.1280 2.00000 75 -10.0471 2.00000 76 -10.0471 2.00000 77 -9.8633 2.00000 78 -9.8633 2.00000 79 -9.7615 2.00000 80 -9.7615 2.00000 81 -9.6810 2.00000 82 -9.6810 2.00000 83 -9.5925 2.00000 84 -9.5925 2.00000 85 -9.0120 2.00000 86 -9.0120 2.00000 87 -8.7207 2.00000 88 -8.7207 2.00000 89 -8.5257 2.00000 90 -8.5257 2.00000 91 -8.4731 2.00000 92 -8.4731 2.00000 93 -8.3330 2.00000 94 -8.3330 2.00000 95 -8.2034 2.00000 96 -8.2034 2.00000 97 -8.1497 2.00000 98 -8.1497 2.00000 99 -8.0427 2.00000 100 -8.0427 2.00000 101 -7.9934 2.00000 102 -7.9934 2.00000 103 -7.8751 2.00000 104 -7.8751 2.00000 105 -7.7920 2.00000 106 -7.7920 2.00000 107 -7.7535 2.00000 108 -7.7535 2.00000 109 -7.6187 2.00000 110 -7.6187 2.00000 111 -7.5227 2.00000 112 -7.5227 2.00000 113 -7.5003 2.00000 114 -7.5003 2.00000 115 -7.1380 2.00000 116 -7.1380 2.00000 117 -6.9015 2.00000 118 -6.9015 2.00000 119 -6.7455 2.00000 120 -6.7455 2.00000 121 -6.7210 2.00000 122 -6.7210 2.00000 123 -6.4775 2.00000 124 -6.4775 2.00000 125 -6.3420 2.00000 126 -6.3420 2.00000 127 -6.2434 2.00000 128 -6.2434 2.00000 129 -6.2011 2.00000 130 -6.2011 2.00000 131 -6.0463 2.00000 132 -6.0463 2.00000 133 -5.3852 2.00000 134 -5.3852 2.00000 135 -5.3181 2.00000 136 -5.3181 2.00000 137 -5.0777 2.00000 138 -5.0777 2.00000 139 -4.8398 2.00000 140 -4.8398 2.00000 141 -4.5310 2.00000 142 -4.5310 2.00000 143 -4.3765 2.00000 144 -4.3765 2.00000 145 -4.3154 2.00000 146 -4.3154 2.00000 147 -3.9805 2.00000 148 -3.9805 2.00000 149 -3.8222 2.00000 150 -3.8222 2.00000 151 -3.7781 2.00000 152 -3.7781 2.00000 153 -3.5147 2.00000 154 -3.5147 2.00000 155 -2.4820 2.00000 156 -2.4820 2.00000 157 -2.2484 2.00000 158 -2.2484 2.00000 159 -1.9980 2.00000 160 -1.9980 2.00000 161 -1.0262 0.00000 162 -1.0262 0.00000 163 0.4234 0.00000 164 0.4234 0.00000 165 1.2583 0.00000 166 1.2583 0.00000 167 1.5936 0.00000 168 1.5936 0.00000 169 1.9799 0.00000 170 1.9799 0.00000 171 2.2070 0.00000 172 2.2070 0.00000 173 2.5175 0.00000 174 2.5175 0.00000 175 2.6538 0.00000 176 2.6538 0.00000 177 2.9032 0.00000 178 2.9032 0.00000 179 2.9809 0.00000 180 2.9809 0.00000 181 3.1043 0.00000 182 3.1043 0.00000 183 3.2229 0.00000 184 3.2229 0.00000 185 3.4818 0.00000 186 3.4818 0.00000 187 3.5793 0.00000 188 3.5793 0.00000 189 3.6750 0.00000 190 3.6750 0.00000 191 3.9030 0.00000 192 3.9030 0.00000 193 4.2764 0.00000 194 4.2764 0.00000 195 4.3768 0.00000 196 4.3768 0.00000 197 4.4970 0.00000 198 4.4970 0.00000 199 4.6162 0.00000 200 4.6162 0.00000 201 4.8321 0.00000 202 4.8321 0.00000 203 4.9255 0.00000 204 4.9255 0.00000 205 5.0113 0.00000 206 5.0113 0.00000 207 5.2159 0.00000 208 5.2159 0.00000 209 5.2754 0.00000 210 5.2754 0.00000 211 5.4608 0.00000 212 5.4608 0.00000 213 5.5133 0.00000 214 5.5133 0.00000 215 5.6081 0.00000 216 5.6081 0.00000 217 5.7459 0.00000 218 5.7459 0.00000 219 5.8871 0.00000 220 5.8871 0.00000 221 5.9352 0.00000 222 5.9352 0.00000 223 6.0190 0.00000 224 6.0190 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5554 2.00000 2 -28.5552 2.00000 3 -26.3318 2.00000 4 -26.3294 2.00000 5 -25.6949 2.00000 6 -25.6795 2.00000 7 -25.6043 2.00000 8 -25.5915 2.00000 9 -25.2486 2.00000 10 -25.2328 2.00000 11 -25.1352 2.00000 12 -25.1313 2.00000 13 -24.7097 2.00000 14 -24.7037 2.00000 15 -24.4931 2.00000 16 -24.4916 2.00000 17 -24.4757 2.00000 18 -24.4602 2.00000 19 -24.2333 2.00000 20 -24.2305 2.00000 21 -24.1043 2.00000 22 -24.1026 2.00000 23 -23.3519 2.00000 24 -23.3395 2.00000 25 -23.2427 2.00000 26 -23.2425 2.00000 27 -22.1927 2.00000 28 -22.1907 2.00000 29 -21.8945 2.00000 30 -21.8841 2.00000 31 -21.6118 2.00000 32 -21.5764 2.00000 33 -21.3099 2.00000 34 -21.2576 2.00000 35 -20.4118 2.00000 36 -20.3832 2.00000 37 -20.3464 2.00000 38 -20.3448 2.00000 39 -20.1445 2.00000 40 -20.1009 2.00000 41 -14.7746 2.00000 42 -14.7466 2.00000 43 -14.1741 2.00000 44 -14.1608 2.00000 45 -13.7663 2.00000 46 -13.7611 2.00000 47 -13.4438 2.00000 48 -13.4000 2.00000 49 -13.1150 2.00000 50 -13.0788 2.00000 51 -12.8357 2.00000 52 -12.7941 2.00000 53 -12.5696 2.00000 54 -12.5660 2.00000 55 -11.8830 2.00000 56 -11.8001 2.00000 57 -11.7122 2.00000 58 -11.6872 2.00000 59 -11.4865 2.00000 60 -11.3388 2.00000 61 -11.3342 2.00000 62 -11.1815 2.00000 63 -11.0299 2.00000 64 -10.9643 2.00000 65 -10.8668 2.00000 66 -10.8470 2.00000 67 -10.7998 2.00000 68 -10.6918 2.00000 69 -10.6122 2.00000 70 -10.4326 2.00000 71 -10.2943 2.00000 72 -10.2403 2.00000 73 -10.1222 2.00000 74 -10.1217 2.00000 75 -10.0706 2.00000 76 -10.0137 2.00000 77 -10.0099 2.00000 78 -9.9829 2.00000 79 -9.7204 2.00000 80 -9.7200 2.00000 81 -9.6968 2.00000 82 -9.6704 2.00000 83 -9.5570 2.00000 84 -9.5426 2.00000 85 -9.0947 2.00000 86 -9.0517 2.00000 87 -8.7672 2.00000 88 -8.7627 2.00000 89 -8.6410 2.00000 90 -8.5719 2.00000 91 -8.3931 2.00000 92 -8.3658 2.00000 93 -8.3182 2.00000 94 -8.3083 2.00000 95 -8.2262 2.00000 96 -8.2068 2.00000 97 -8.1432 2.00000 98 -8.1363 2.00000 99 -8.1304 2.00000 100 -8.0858 2.00000 101 -8.0163 2.00000 102 -8.0012 2.00000 103 -7.9042 2.00000 104 -7.8764 2.00000 105 -7.7995 2.00000 106 -7.7908 2.00000 107 -7.6993 2.00000 108 -7.6811 2.00000 109 -7.6490 2.00000 110 -7.6001 2.00000 111 -7.5914 2.00000 112 -7.5162 2.00000 113 -7.5004 2.00000 114 -7.4614 2.00000 115 -7.2238 2.00000 116 -7.0762 2.00000 117 -7.0135 2.00000 118 -6.7923 2.00000 119 -6.7812 2.00000 120 -6.7445 2.00000 121 -6.7290 2.00000 122 -6.6749 2.00000 123 -6.4996 2.00000 124 -6.4110 2.00000 125 -6.3915 2.00000 126 -6.3215 2.00000 127 -6.3152 2.00000 128 -6.2576 2.00000 129 -6.2115 2.00000 130 -6.2103 2.00000 131 -6.1089 2.00000 132 -6.1071 2.00000 133 -5.4870 2.00000 134 -5.3998 2.00000 135 -5.3359 2.00000 136 -5.2529 2.00000 137 -5.0633 2.00000 138 -5.0290 2.00000 139 -4.8917 2.00000 140 -4.8547 2.00000 141 -4.5753 2.00000 142 -4.4790 2.00000 143 -4.4479 2.00000 144 -4.3770 2.00000 145 -4.3020 2.00000 146 -4.2854 2.00000 147 -3.9870 2.00000 148 -3.9812 2.00000 149 -3.8679 2.00000 150 -3.7962 2.00000 151 -3.7733 2.00000 152 -3.7671 2.00000 153 -3.5207 2.00000 154 -3.4849 2.00000 155 -2.4995 2.00000 156 -2.4630 2.00000 157 -2.2837 2.00000 158 -2.2043 2.00000 159 -2.0083 2.00000 160 -1.9871 2.00000 161 -0.8021 0.00000 162 -0.7195 0.00000 163 0.2964 0.00000 164 0.3192 0.00000 165 1.0278 0.00000 166 1.0580 0.00000 167 1.5379 0.00000 168 1.7184 0.00000 169 2.0609 0.00000 170 2.1037 0.00000 171 2.2742 0.00000 172 2.3110 0.00000 173 2.4389 0.00000 174 2.5650 0.00000 175 2.6944 0.00000 176 2.7107 0.00000 177 2.8042 0.00000 178 2.9249 0.00000 179 3.0452 0.00000 180 3.1215 0.00000 181 3.1258 0.00000 182 3.1691 0.00000 183 3.2652 0.00000 184 3.2831 0.00000 185 3.3539 0.00000 186 3.4688 0.00000 187 3.5409 0.00000 188 3.5795 0.00000 189 3.6712 0.00000 190 3.7065 0.00000 191 3.9489 0.00000 192 3.9658 0.00000 193 4.1593 0.00000 194 4.1659 0.00000 195 4.3096 0.00000 196 4.4049 0.00000 197 4.5276 0.00000 198 4.5411 0.00000 199 4.6712 0.00000 200 4.6845 0.00000 201 4.7875 0.00000 202 4.8394 0.00000 203 4.8847 0.00000 204 4.9587 0.00000 205 4.9734 0.00000 206 5.0097 0.00000 207 5.0771 0.00000 208 5.1826 0.00000 209 5.2101 0.00000 210 5.3413 0.00000 211 5.4076 0.00000 212 5.4728 0.00000 213 5.5983 0.00000 214 5.6062 0.00000 215 5.6420 0.00000 216 5.6429 0.00000 217 5.6912 0.00000 218 5.7280 0.00000 219 5.7685 0.00000 220 5.8471 0.00000 221 5.8592 0.00000 222 5.9133 0.00000 223 5.9358 0.00000 224 5.9852 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.345 -0.002 -0.006 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.345 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.004 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.004 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288916 Edisp (eV): -5.34997 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79568.41788 80001.60267-86526.33339 -384.39943 368.07842 333.69409 Hartree 84352.88858 84683.62932-78748.39478 -206.14326 176.92643 197.56908 E(xc) -1470.82613 -1470.14589 -1473.68554 -0.92080 1.01385 0.89951 Local ************************160911.98270 557.92732 -506.29913 -504.60898 n-local -843.19459 -834.88369 -857.22780 -2.36921 0.56377 0.98659 augment 207.65716 208.36155 219.77165 2.07838 -2.53417 -1.61580 Kinetic 6077.40738 6073.43652 6264.07223 34.14966 -37.44471 -27.54142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79807 -6.65034 -5.93138 0.11437 -0.07308 -0.01043 ------------------------------------------------------------------------------------- Total 3.62393 0.67718 -3.00764 0.43703 0.23137 -0.62737 in kB 3.12818 0.58454 -2.59620 0.37725 0.19972 -0.54155 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.372E+01 0.472E+00 0.147E+03 -.295E+01 -.139E+00 -.148E+03 -.789E+00 -.359E+00 0.140E+01 0.242E-03 0.842E-05 -.159E-02 0.372E+01 0.472E+00 0.147E+03 -.295E+01 -.139E+00 -.148E+03 -.789E+00 -.359E+00 0.140E+01 0.242E-03 0.842E-05 -.159E-02 -.138E+01 0.103E+01 -.282E+03 0.118E+01 -.166E+01 0.281E+03 0.204E+00 0.620E+00 0.109E+01 -.298E-03 0.698E-04 -.609E-03 -.138E+01 0.103E+01 -.282E+03 0.118E+01 -.166E+01 0.281E+03 0.204E+00 0.620E+00 0.109E+01 -.298E-03 0.698E-04 -.609E-03 -.534E+01 -.481E+01 -.293E+03 0.432E+01 0.641E+01 0.287E+03 0.101E+01 -.157E+01 0.591E+01 0.111E-02 0.751E-04 -.707E-03 0.315E+01 0.317E+01 0.995E+03 -.439E+01 -.609E+01 -.100E+04 0.117E+01 0.289E+01 0.586E+01 -.460E-02 0.200E-02 -.621E-02 -.534E+01 -.481E+01 -.293E+03 0.432E+01 0.641E+01 0.287E+03 0.101E+01 -.157E+01 0.591E+01 0.111E-02 0.751E-04 -.707E-03 0.315E+01 0.317E+01 0.995E+03 -.439E+01 -.609E+01 -.100E+04 0.117E+01 0.289E+01 0.586E+01 -.460E-02 0.200E-02 -.621E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.223E+02 0.930E+01 -.145E-03 -.182E-03 -.441E-03 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 -.606E-02 0.465E-02 -.571E-02 -.187E+03 0.114E+03 -.189E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.223E+02 0.930E+01 -.145E-03 -.182E-03 -.441E-03 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 -.606E-02 0.465E-02 -.571E-02 -.804E+01 -.850E+02 -.871E+03 0.923E+01 0.953E+02 0.902E+03 -.121E+01 -.103E+02 -.306E+02 0.394E-03 -.314E-03 -.816E-03 -.190E+02 0.236E+03 0.125E+04 0.227E+02 -.278E+03 -.128E+04 -.367E+01 0.424E+02 0.324E+02 0.578E-03 -.233E-02 -.355E-02 -.804E+01 -.850E+02 -.871E+03 0.923E+01 0.953E+02 0.902E+03 -.121E+01 -.103E+02 -.306E+02 0.394E-03 -.314E-03 -.816E-03 -.190E+02 0.236E+03 0.125E+04 0.227E+02 -.278E+03 -.128E+04 -.367E+01 0.424E+02 0.324E+02 0.578E-03 -.233E-02 -.355E-02 -.141E+01 -.208E+03 0.235E+02 0.138E+01 0.250E+03 -.533E+02 0.889E-02 -.416E+02 0.298E+02 0.294E-03 -.607E-03 -.101E-02 0.634E+02 0.999E+02 0.477E+03 -.688E+02 -.113E+03 -.447E+03 0.540E+01 0.135E+02 -.297E+02 -.977E-03 0.589E-04 -.484E-02 -.141E+01 -.208E+03 0.235E+02 0.138E+01 0.250E+03 -.533E+02 0.889E-02 -.416E+02 0.298E+02 0.294E-03 -.607E-03 -.101E-02 0.634E+02 0.999E+02 0.477E+03 -.688E+02 -.113E+03 -.447E+03 0.540E+01 0.135E+02 -.297E+02 -.977E-03 0.589E-04 -.484E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.211E+03 0.346E+02 0.261E+02 0.941E+01 0.515E-03 0.163E-03 -.166E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.204E+02 0.725E+01 -.437E-03 -.167E-03 -.372E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.211E+03 0.346E+02 0.261E+02 0.941E+01 0.515E-03 0.163E-03 -.166E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.105E+04 -.339E+02 -.204E+02 0.725E+01 -.437E-03 -.167E-03 -.372E-02 -.112E+02 -.168E+02 0.201E+03 -.107E+01 0.105E+02 -.237E+03 0.123E+02 0.632E+01 0.360E+02 0.739E-03 -.961E-04 -.394E-02 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.402E+02 -.577E+03 -.880E+01 0.113E+02 -.272E+02 0.155E-02 -.185E-02 -.502E-02 -.112E+02 -.168E+02 0.201E+03 -.107E+01 0.105E+02 -.237E+03 0.123E+02 0.632E+01 0.360E+02 0.739E-03 -.961E-04 -.394E-02 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.402E+02 -.577E+03 -.880E+01 0.113E+02 -.272E+02 0.155E-02 -.185E-02 -.502E-02 -.329E+02 0.413E+02 0.942E+02 0.678E+02 -.538E+02 -.736E+02 -.349E+02 0.125E+02 -.206E+02 0.385E-04 -.946E-03 -.292E-02 0.476E+02 -.546E+02 0.753E+03 -.720E+02 0.633E+02 -.743E+03 0.244E+02 -.870E+01 -.953E+01 0.556E-03 0.116E-02 -.458E-02 -.329E+02 0.413E+02 0.942E+02 0.678E+02 -.538E+02 -.736E+02 -.349E+02 0.125E+02 -.206E+02 0.385E-04 -.946E-03 -.292E-02 0.476E+02 -.546E+02 0.753E+03 -.720E+02 0.633E+02 -.743E+03 0.244E+02 -.870E+01 -.953E+01 0.556E-03 0.116E-02 -.458E-02 0.534E+02 -.292E+02 0.179E+03 -.749E+02 0.399E+02 -.149E+03 0.215E+02 -.107E+02 -.294E+02 0.175E-02 0.911E-03 -.380E-02 -.560E+02 -.121E+02 0.510E+03 0.415E+02 -.993E+00 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.235E-02 0.340E-03 -.359E-02 0.534E+02 -.292E+02 0.179E+03 -.749E+02 0.399E+02 -.149E+03 0.215E+02 -.107E+02 -.294E+02 0.175E-02 0.911E-03 -.380E-02 -.560E+02 -.121E+02 0.510E+03 0.415E+02 -.993E+00 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.235E-02 0.340E-03 -.359E-02 0.158E+01 -.539E+01 -.768E+03 -.194E+02 0.725E+01 0.796E+03 0.178E+02 -.184E+01 -.279E+02 -.625E-03 0.153E-02 -.129E-02 0.368E+02 0.305E+01 -.109E+04 -.575E+02 0.128E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.692E-03 -.224E-02 -.323E-02 0.158E+01 -.539E+01 -.768E+03 -.194E+02 0.725E+01 0.796E+03 0.178E+02 -.184E+01 -.279E+02 -.625E-03 0.153E-02 -.129E-02 0.368E+02 0.305E+01 -.109E+04 -.575E+02 0.128E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.692E-03 -.224E-02 -.323E-02 0.124E+01 -.362E-01 -.775E+03 0.159E+02 0.284E+01 0.802E+03 -.171E+02 -.279E+01 -.266E+02 -.116E-02 -.781E-03 -.143E-03 -.346E+02 0.927E+01 -.108E+04 0.560E+02 0.863E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.286E-02 0.806E-03 -.198E-02 0.124E+01 -.362E-01 -.775E+03 0.159E+02 0.284E+01 0.802E+03 -.171E+02 -.279E+01 -.266E+02 -.116E-02 -.781E-03 -.143E-03 -.346E+02 0.927E+01 -.108E+04 0.560E+02 0.863E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.286E-02 0.806E-03 -.198E-02 -.395E+02 -.186E+02 -.111E+04 0.706E+02 0.148E+02 0.108E+04 -.312E+02 0.382E+01 0.280E+02 -.421E-02 0.341E-02 -.493E-02 0.395E+01 -.697E+01 -.398E+03 -.260E+01 0.215E+02 0.424E+03 -.136E+01 -.145E+02 -.253E+02 -.107E-02 0.485E-04 -.603E-03 -.395E+02 -.186E+02 -.111E+04 0.706E+02 0.148E+02 0.108E+04 -.312E+02 0.382E+01 0.280E+02 -.421E-02 0.341E-02 -.493E-02 0.395E+01 -.697E+01 -.398E+03 -.260E+01 0.215E+02 0.424E+03 -.136E+01 -.145E+02 -.253E+02 -.107E-02 0.485E-04 -.603E-03 0.131E+02 -.535E+02 -.235E+02 -.153E+02 0.599E+02 0.284E+02 0.219E+01 -.637E+01 -.495E+01 0.203E-04 -.306E-04 -.500E-03 0.220E+01 0.124E+02 0.173E+03 -.458E+00 -.152E+02 -.178E+03 -.174E+01 0.284E+01 0.436E+01 0.288E-03 -.658E-03 -.179E-02 0.131E+02 -.535E+02 -.235E+02 -.153E+02 0.599E+02 0.284E+02 0.219E+01 -.637E+01 -.495E+01 0.203E-04 -.306E-04 -.500E-03 0.220E+01 0.124E+02 0.173E+03 -.458E+00 -.152E+02 -.178E+03 -.174E+01 0.284E+01 0.436E+01 0.288E-03 -.658E-03 -.179E-02 -.480E+02 0.287E+02 -.752E+01 0.540E+02 -.330E+02 0.111E+02 -.601E+01 0.429E+01 -.360E+01 -.164E-03 0.987E-04 -.615E-03 0.415E+02 -.240E+02 0.141E+03 -.468E+02 0.291E+02 -.144E+03 0.536E+01 -.506E+01 0.257E+01 0.694E-05 -.185E-03 -.909E-03 -.480E+02 0.287E+02 -.752E+01 0.540E+02 -.330E+02 0.111E+02 -.601E+01 0.429E+01 -.360E+01 -.164E-03 0.987E-04 -.615E-03 0.415E+02 -.240E+02 0.141E+03 -.468E+02 0.291E+02 -.144E+03 0.536E+01 -.506E+01 0.257E+01 0.694E-05 -.185E-03 -.909E-03 0.568E+02 0.480E+02 0.638E+02 -.627E+02 -.527E+02 -.674E+02 0.593E+01 0.469E+01 0.351E+01 0.344E-04 -.648E-04 -.469E-03 -.357E+02 -.233E+02 0.112E+03 0.420E+02 0.271E+02 -.112E+03 -.621E+01 -.378E+01 -.553E+00 -.447E-03 -.117E-03 -.835E-03 0.568E+02 0.480E+02 0.638E+02 -.627E+02 -.527E+02 -.674E+02 0.593E+01 0.469E+01 0.351E+01 0.344E-04 -.648E-04 -.469E-03 -.357E+02 -.233E+02 0.112E+03 0.420E+02 0.271E+02 -.112E+03 -.621E+01 -.378E+01 -.553E+00 -.447E-03 -.117E-03 -.835E-03 0.257E+02 -.609E+02 0.199E+02 -.285E+02 0.686E+02 -.202E+02 0.280E+01 -.759E+01 0.311E+00 0.230E-05 0.209E-04 -.509E-03 -.105E+02 0.246E+02 0.191E+03 0.113E+02 -.303E+02 -.196E+03 -.784E+00 0.567E+01 0.462E+01 -.184E-03 0.474E-03 -.634E-03 0.257E+02 -.609E+02 0.199E+02 -.285E+02 0.686E+02 -.202E+02 0.280E+01 -.759E+01 0.311E+00 0.230E-05 0.209E-04 -.509E-03 -.105E+02 0.246E+02 0.191E+03 0.113E+02 -.303E+02 -.196E+03 -.784E+00 0.567E+01 0.462E+01 -.184E-03 0.474E-03 -.634E-03 -.696E+02 -.159E+02 0.700E+02 0.770E+02 0.168E+02 -.726E+02 -.746E+01 -.881E+00 0.267E+01 -.229E-03 0.147E-03 -.732E-03 -.889E+00 -.309E+01 0.159E+03 -.221E+01 0.362E+01 -.164E+03 0.312E+01 -.535E+00 0.452E+01 0.449E-03 -.612E-04 -.326E-03 -.696E+02 -.159E+02 0.700E+02 0.770E+02 0.168E+02 -.726E+02 -.746E+01 -.881E+00 0.267E+01 -.229E-03 0.147E-03 -.732E-03 -.889E+00 -.309E+01 0.159E+03 -.221E+01 0.362E+01 -.164E+03 0.312E+01 -.535E+00 0.452E+01 0.449E-03 -.612E-04 -.326E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.250E-04 0.399E-03 -.500E-03 -.608E+02 -.340E+02 0.113E+03 0.677E+02 0.378E+02 -.115E+03 -.688E+01 -.385E+01 0.165E+01 -.168E-03 -.169E-03 -.808E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.250E-04 0.399E-03 -.500E-03 -.608E+02 -.340E+02 0.113E+03 0.677E+02 0.378E+02 -.115E+03 -.688E+01 -.385E+01 0.165E+01 -.168E-03 -.169E-03 -.808E-03 0.220E+01 -.207E+02 -.421E+02 -.332E+01 0.250E+02 0.364E+02 0.112E+01 -.426E+01 0.567E+01 0.321E-05 0.153E-03 -.295E-03 0.175E+02 0.613E+02 -.145E+03 -.179E+02 -.684E+02 0.142E+03 0.393E+00 0.708E+01 0.274E+01 0.155E-03 -.200E-03 -.249E-03 0.220E+01 -.207E+02 -.421E+02 -.332E+01 0.250E+02 0.364E+02 0.112E+01 -.426E+01 0.567E+01 0.321E-05 0.153E-03 -.295E-03 0.175E+02 0.613E+02 -.145E+03 -.179E+02 -.684E+02 0.142E+03 0.393E+00 0.708E+01 0.274E+01 0.155E-03 -.200E-03 -.249E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.185E+02 0.106E+03 -.620E+01 0.404E+01 0.135E+01 0.177E-03 -.161E-04 -.308E-03 -.505E+02 -.205E+02 -.150E+03 0.568E+02 0.230E+02 0.147E+03 -.633E+01 -.248E+01 0.307E+01 0.333E-03 -.763E-04 -.325E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.185E+02 0.106E+03 -.620E+01 0.404E+01 0.135E+01 0.177E-03 -.161E-04 -.308E-03 -.505E+02 -.205E+02 -.150E+03 0.568E+02 0.230E+02 0.147E+03 -.633E+01 -.248E+01 0.307E+01 0.333E-03 -.763E-04 -.325E-03 0.478E+02 0.157E+02 -.106E+03 -.539E+02 -.198E+02 0.105E+03 0.605E+01 0.406E+01 0.142E+01 0.201E-03 -.430E-04 -.514E-04 0.512E+02 -.171E+02 -.147E+03 -.577E+02 0.194E+02 0.144E+03 0.646E+01 -.228E+01 0.321E+01 0.285E-04 -.832E-05 -.252E-03 0.478E+02 0.157E+02 -.106E+03 -.539E+02 -.198E+02 0.105E+03 0.605E+01 0.406E+01 0.142E+01 0.201E-03 -.430E-04 -.514E-04 0.512E+02 -.171E+02 -.147E+03 -.577E+02 0.194E+02 0.144E+03 0.646E+01 -.228E+01 0.321E+01 0.285E-04 -.832E-05 -.252E-03 -.280E+01 -.143E+02 -.449E+02 0.390E+01 0.182E+02 0.396E+02 -.112E+01 -.382E+01 0.536E+01 0.273E-04 -.216E-03 0.628E-04 -.141E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.173E+00 0.750E+01 0.204E+01 -.125E-03 0.115E-03 -.280E-03 -.280E+01 -.143E+02 -.449E+02 0.390E+01 0.182E+02 0.396E+02 -.112E+01 -.382E+01 0.536E+01 0.273E-04 -.216E-03 0.628E-04 -.141E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.173E+00 0.750E+01 0.204E+01 -.125E-03 0.115E-03 -.280E-03 0.473E+02 -.665E+02 -.198E+03 -.523E+02 0.732E+02 0.199E+03 0.493E+01 -.676E+01 -.738E+00 0.790E-04 -.279E-03 -.496E-03 0.389E+02 0.107E+02 -.321E+01 -.456E+02 -.122E+02 -.902E+00 0.666E+01 0.153E+01 0.409E+01 -.688E-04 0.938E-05 -.206E-03 0.473E+02 -.665E+02 -.198E+03 -.523E+02 0.732E+02 0.199E+03 0.493E+01 -.676E+01 -.738E+00 0.790E-04 -.279E-03 -.496E-03 0.389E+02 0.107E+02 -.321E+01 -.456E+02 -.122E+02 -.902E+00 0.666E+01 0.153E+01 0.409E+01 -.688E-04 0.938E-05 -.206E-03 0.129E+02 0.486E+02 -.250E+03 -.142E+02 -.539E+02 0.256E+03 0.131E+01 0.525E+01 -.650E+01 0.119E-03 -.130E-03 -.473E-03 -.334E+02 0.207E+02 -.510E+01 0.397E+02 -.233E+02 0.111E+01 -.632E+01 0.257E+01 0.397E+01 -.162E-03 0.864E-04 -.205E-03 0.129E+02 0.486E+02 -.250E+03 -.142E+02 -.539E+02 0.256E+03 0.131E+01 0.525E+01 -.650E+01 0.119E-03 -.130E-03 -.473E-03 -.334E+02 0.207E+02 -.510E+01 0.397E+02 -.233E+02 0.111E+01 -.632E+01 0.257E+01 0.397E+01 -.162E-03 0.864E-04 -.205E-03 ----------------------------------------------------------------------------------------------- 0.793E+01 0.225E+02 0.156E+03 0.369E-12 -.714E-12 -.505E-11 -.790E+01 -.225E+02 -.156E+03 -.253E-01 0.993E-02 -.157E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13404 -0.16391 15.15112 -0.016599 -0.015000 -0.002264 3.47120 4.78639 15.15112 -0.016599 -0.015000 -0.002264 6.87989 9.14375 21.21809 -0.007029 -0.013749 0.001381 3.27465 4.19345 21.21809 -0.007029 -0.013749 0.001381 3.20705 8.19768 19.00596 -0.002015 0.017105 0.047920 3.93061 1.49258 12.66770 -0.061225 -0.026057 -0.039507 6.81228 3.24738 19.00596 -0.002015 0.017105 0.047920 0.32537 6.44288 12.66770 -0.061225 -0.026057 -0.039507 0.84011 2.44709 18.80476 0.033995 -0.047058 -0.017713 6.43604 7.36539 12.31204 0.026665 -0.002029 0.020712 4.44535 7.39739 18.80476 0.033995 -0.047058 -0.017713 2.83081 2.41509 12.31204 0.026665 -0.002029 0.020712 3.26215 8.72093 20.48892 -0.025056 -0.009186 0.004906 4.03694 0.32030 11.83208 0.021719 0.023737 0.025312 6.86738 3.77064 20.48892 -0.025056 -0.009186 0.004906 0.43171 5.27059 11.83208 0.021719 0.023737 0.025312 3.12713 9.36725 18.16085 -0.021849 0.020796 -0.032928 3.66401 0.99495 14.13866 -0.000155 0.011033 0.014064 6.73236 4.41696 18.16085 -0.021849 0.020796 -0.032928 0.05878 5.94524 14.13866 -0.000155 0.011033 0.014064 2.03197 7.30195 18.89973 0.006493 0.007308 -0.004793 5.22504 2.27211 12.74875 0.006829 -0.000875 0.002791 5.63721 2.35166 18.89973 0.006493 0.007308 -0.004793 1.61981 7.22241 12.74875 0.006829 -0.000875 0.002791 1.18718 0.62917 16.57594 0.008481 -0.012415 -0.002195 5.51311 8.74601 14.21333 -0.014818 0.000752 -0.078726 4.79242 5.57946 16.57594 0.008481 -0.012415 -0.002195 1.90787 3.79571 14.21333 -0.014818 0.000752 -0.078726 1.91279 5.06875 16.65420 0.034484 -0.046945 0.015082 4.95342 4.63958 13.85510 -0.004854 -0.013580 -0.006690 5.51803 0.11845 16.65420 0.034484 -0.046945 0.015082 1.34819 9.58987 13.85510 -0.004854 -0.013580 -0.006690 0.60005 7.73872 15.89138 0.011674 -0.001110 -0.003605 6.75790 1.87175 14.71216 -0.003520 0.018782 -0.039341 4.20529 2.78843 15.89138 0.011674 -0.001110 -0.003605 3.15266 6.82205 14.71216 -0.003520 0.018782 -0.039341 1.21376 0.58333 20.66919 -0.015531 0.001703 0.026158 1.17276 7.85803 21.98012 0.002518 0.010285 -0.000006 4.81899 5.53362 20.66919 -0.015531 0.001703 0.026158 4.77799 2.90773 21.98012 0.002518 0.010285 -0.000006 1.69945 5.50940 20.71087 0.015266 -0.002358 0.007028 1.77515 2.92419 21.97273 0.015670 0.017806 0.010430 5.30468 0.55910 20.71087 0.015266 -0.002358 0.007028 5.38038 7.87449 21.97273 0.015670 0.017806 0.010430 3.28877 5.17153 23.12474 -0.004568 0.016188 -0.002146 3.25996 3.39601 19.38200 -0.003596 -0.002098 -0.007533 6.89401 0.22123 23.12474 -0.004568 0.016188 -0.002146 6.86520 8.34630 19.38200 -0.003596 -0.002098 -0.007533 0.94505 1.36085 17.16984 0.008733 0.012662 0.014452 5.85546 8.20328 13.38294 0.002258 0.011060 0.039132 4.55029 6.31114 17.16984 0.008733 0.012662 0.014452 2.25023 3.25299 13.38294 0.002258 0.011060 0.039132 1.89774 0.13066 17.02588 0.001325 0.004136 -0.002316 4.83912 9.39126 13.87997 0.034256 -0.032541 0.018153 5.50298 5.08095 17.02588 0.001325 0.004136 -0.002316 1.23388 4.44096 13.87997 0.034256 -0.032541 0.018153 1.20605 4.53538 16.24247 -0.016964 -0.006837 -0.019882 5.81210 5.14701 13.92454 0.012241 0.000412 -0.005375 4.81128 9.48567 16.24247 -0.016964 -0.006837 -0.019882 2.20686 0.19671 13.92454 0.012241 0.000412 -0.005375 1.55797 5.98459 16.60557 -0.024904 0.059633 -0.003185 5.07507 3.86175 13.23750 0.002207 0.008280 0.011125 5.16320 1.03430 16.60557 -0.024904 0.059633 -0.003185 1.46984 8.81205 13.23750 0.002207 0.008280 0.011125 1.52262 7.84365 15.55801 -0.013461 -0.003729 0.007457 6.16428 1.98545 13.85603 0.010956 -0.006124 0.030707 5.12785 2.89335 15.55801 -0.013461 -0.003729 0.007457 2.55905 6.93574 13.85603 0.010956 -0.006124 0.030707 0.25267 7.03747 15.19890 0.006410 0.010059 0.009398 0.38515 2.34203 14.50121 0.006774 0.000896 0.006629 3.85791 2.08718 15.19890 0.006410 0.010059 0.009398 3.99038 7.29233 14.50121 0.006774 0.000896 0.006629 1.06479 1.17745 19.87007 -0.007100 0.009278 -0.014453 1.13006 6.93565 21.60963 -0.003986 -0.007973 -0.004933 4.67003 6.12774 19.87007 -0.007100 0.009278 -0.014453 4.73530 1.98536 21.60963 -0.003986 -0.007973 -0.004933 2.03171 0.04864 20.47749 0.024857 -0.014016 -0.014043 2.01713 8.18018 21.55522 -0.000723 0.007825 -0.009391 5.63694 4.99894 20.47749 0.024857 -0.014016 -0.014043 5.62237 3.22989 21.55522 -0.000723 0.007825 -0.009391 0.88939 4.96258 20.50937 -0.022130 -0.016275 -0.008302 0.92821 3.21552 21.53843 -0.009491 0.012473 -0.003053 4.49463 0.01228 20.50937 -0.022130 -0.016275 -0.008302 4.53345 8.16581 21.53843 -0.009491 0.012473 -0.003053 1.86162 6.09606 19.89392 0.002243 -0.000073 -0.002802 1.79290 1.97195 21.69935 -0.005036 -0.003311 0.004954 5.46685 1.14576 19.89392 0.002243 -0.000073 -0.002802 5.39813 6.92225 21.69935 -0.005036 -0.003311 0.004954 2.70314 5.94291 23.23010 -0.005939 0.003651 -0.000922 2.44010 3.19851 18.87175 0.005533 0.002803 0.007234 6.30838 0.99261 23.23010 -0.005939 0.003651 -0.000922 6.04533 8.14881 18.87175 0.005533 0.002803 0.007234 -0.48896 -0.36615 23.88046 -0.013199 -0.004037 -0.007074 0.44098 8.01984 18.88145 0.002163 -0.001285 0.008155 3.11628 4.58415 23.88046 -0.013199 -0.004037 -0.007074 4.04622 3.06954 18.88145 0.002163 -0.001285 0.008155 ----------------------------------------------------------------------------------- total drift: 0.010610 -0.004447 0.004580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8213110577 eV energy without entropy= -504.8213110577 energy(sigma->0) = -504.82131106 d Force = 0.3253528E-03[-0.239E-04, 0.675E-03] d Energy = 0.3017928E-03 0.236E-04 d Force =-0.1729937E+02[-0.173E+02,-0.173E+02] d Ewald =-0.1729937E+02 0.339E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1165638E-02 (-0.6547577E-01) number of electron 319.9999993 magnetization augmentation part 24.2860972 magnetization free energy = -0.499470169459E+03 energy without entropy= -0.499470169459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1296977E-02 (-0.1361353E-02) number of electron 319.9999993 magnetization augmentation part 24.2863412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 free energy = -0.499471466436E+03 energy without entropy= -0.499471466436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5343945E-04 (-0.2624060E-04) number of electron 319.9999993 magnetization augmentation part 24.2865678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 0.9739 1.9750 free energy = -0.499471412997E+03 energy without entropy= -0.499471412997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8512870E-09 (-0.2149269E-04) number of electron 319.9999993 magnetization augmentation part 24.2864188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.2109 0.9968 0.9968 free energy = -0.499471412997E+03 energy without entropy= -0.499471412997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 418( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1714048E-05 (-0.5049881E-05) number of electron 319.9999993 magnetization augmentation part 24.2864188 magnetization free energy = -0.499471414712E+03 energy without entropy= -0.499471414712E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6469 2 -41.6469 3 -44.6572 4 -44.6572 5-100.1081 6 -96.0936 7-100.1081 8 -96.0936 9 -79.8693 10 -75.7470 11 -79.8693 12 -75.7470 13 -80.2101 14 -75.3735 15 -80.2101 16 -75.3735 17 -79.4498 18 -76.2076 19 -79.4498 20 -76.2076 21 -79.7920 22 -76.0121 23 -79.7920 24 -76.0121 25 -78.5622 26 -77.1387 27 -78.5622 28 -77.1387 29 -78.5338 30 -76.6725 31 -78.5338 32 -76.6725 33 -77.5595 34 -77.3318 35 -77.5595 36 -77.3318 37 -80.7977 38 -80.7447 39 -80.7977 40 -80.7447 41 -80.7474 42 -80.6023 43 -80.7474 44 -80.6023 45 -81.6349 46 -79.9177 47 -81.6349 48 -79.9177 49 -42.5202 50 -39.3763 51 -42.5202 52 -39.3763 53 -42.3143 54 -40.6132 55 -42.3143 56 -40.6132 57 -42.3485 58 -39.9095 59 -42.3485 60 -39.9095 61 -42.0984 62 -39.8226 63 -42.0984 64 -39.8226 65 -41.3976 66 -39.6775 67 -41.3976 68 -39.6775 69 -40.0177 70 -41.0713 71 -40.0177 72 -41.0713 73 -43.7819 74 -44.1942 75 -43.7819 76 -44.1942 77 -44.1638 78 -44.1454 79 -44.1638 80 -44.1454 81 -44.0982 82 -44.0928 83 -44.0982 84 -44.0928 85 -43.5126 86 -44.0953 87 -43.5126 88 -44.0953 89 -45.4474 90 -43.3146 91 -45.4474 92 -43.3146 93 -45.4660 94 -43.2563 95 -45.4660 96 -43.2563 E-fermi : -1.7227 XC(G=0): -4.2152 alpha+bet : -3.1374 Fermi energy: -1.7226737774 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5627 2.00000 2 -28.5446 2.00000 3 -26.3363 2.00000 4 -26.3255 2.00000 5 -25.7520 2.00000 6 -25.6550 2.00000 7 -25.5635 2.00000 8 -25.4800 2.00000 9 -25.4495 2.00000 10 -25.2156 2.00000 11 -25.1039 2.00000 12 -25.0532 2.00000 13 -24.6489 2.00000 14 -24.6413 2.00000 15 -24.5050 2.00000 16 -24.4832 2.00000 17 -24.4173 2.00000 18 -24.3988 2.00000 19 -24.3637 2.00000 20 -24.3478 2.00000 21 -24.1708 2.00000 22 -24.0716 2.00000 23 -23.3532 2.00000 24 -23.3262 2.00000 25 -23.2423 2.00000 26 -23.2375 2.00000 27 -22.1978 2.00000 28 -22.1965 2.00000 29 -21.8537 2.00000 30 -21.8491 2.00000 31 -21.6710 2.00000 32 -21.5902 2.00000 33 -21.3465 2.00000 34 -21.2375 2.00000 35 -20.4386 2.00000 36 -20.3747 2.00000 37 -20.3525 2.00000 38 -20.3185 2.00000 39 -20.1575 2.00000 40 -20.0891 2.00000 41 -14.8579 2.00000 42 -14.4719 2.00000 43 -14.1816 2.00000 44 -14.1572 2.00000 45 -13.8849 2.00000 46 -13.7652 2.00000 47 -13.5093 2.00000 48 -13.1755 2.00000 49 -12.9790 2.00000 50 -12.8548 2.00000 51 -12.8523 2.00000 52 -12.8487 2.00000 53 -12.6342 2.00000 54 -12.6055 2.00000 55 -12.0595 2.00000 56 -11.8705 2.00000 57 -11.8250 2.00000 58 -11.6827 2.00000 59 -11.6371 2.00000 60 -11.3344 2.00000 61 -11.3103 2.00000 62 -11.2452 2.00000 63 -11.0984 2.00000 64 -10.9682 2.00000 65 -10.8494 2.00000 66 -10.7556 2.00000 67 -10.7502 2.00000 68 -10.7099 2.00000 69 -10.6048 2.00000 70 -10.5204 2.00000 71 -10.4068 2.00000 72 -10.2984 2.00000 73 -10.2179 2.00000 74 -10.0777 2.00000 75 -10.0523 2.00000 76 -10.0516 2.00000 77 -10.0122 2.00000 78 -9.7882 2.00000 79 -9.7678 2.00000 80 -9.7332 2.00000 81 -9.7323 2.00000 82 -9.6527 2.00000 83 -9.6156 2.00000 84 -9.5059 2.00000 85 -9.1842 2.00000 86 -8.8968 2.00000 87 -8.7742 2.00000 88 -8.6885 2.00000 89 -8.5455 2.00000 90 -8.5009 2.00000 91 -8.4850 2.00000 92 -8.3831 2.00000 93 -8.3803 2.00000 94 -8.3210 2.00000 95 -8.2487 2.00000 96 -8.2374 2.00000 97 -8.1350 2.00000 98 -8.1116 2.00000 99 -8.0112 2.00000 100 -7.9903 2.00000 101 -7.9386 2.00000 102 -7.9312 2.00000 103 -7.9219 2.00000 104 -7.8939 2.00000 105 -7.8622 2.00000 106 -7.8472 2.00000 107 -7.7816 2.00000 108 -7.7689 2.00000 109 -7.7463 2.00000 110 -7.5626 2.00000 111 -7.5566 2.00000 112 -7.5239 2.00000 113 -7.4990 2.00000 114 -7.3472 2.00000 115 -7.1944 2.00000 116 -6.9838 2.00000 117 -6.8382 2.00000 118 -6.8182 2.00000 119 -6.8157 2.00000 120 -6.7800 2.00000 121 -6.7265 2.00000 122 -6.6919 2.00000 123 -6.5507 2.00000 124 -6.5341 2.00000 125 -6.3668 2.00000 126 -6.3530 2.00000 127 -6.2687 2.00000 128 -6.2644 2.00000 129 -6.2136 2.00000 130 -6.1036 2.00000 131 -6.0686 2.00000 132 -6.0093 2.00000 133 -5.4233 2.00000 134 -5.3865 2.00000 135 -5.3747 2.00000 136 -5.2623 2.00000 137 -5.1028 2.00000 138 -5.0369 2.00000 139 -4.9072 2.00000 140 -4.7887 2.00000 141 -4.5555 2.00000 142 -4.5304 2.00000 143 -4.4825 2.00000 144 -4.3241 2.00000 145 -4.3102 2.00000 146 -4.2151 2.00000 147 -3.9799 2.00000 148 -3.9566 2.00000 149 -3.8599 2.00000 150 -3.8545 2.00000 151 -3.7586 2.00000 152 -3.7358 2.00000 153 -3.5796 2.00000 154 -3.4657 2.00000 155 -2.5163 2.00000 156 -2.4620 2.00000 157 -2.3050 2.00000 158 -2.2007 2.00000 159 -2.0088 2.00000 160 -1.9864 2.00000 161 -1.4602 0.00000 162 -0.2194 0.00000 163 0.0283 0.00000 164 0.4341 0.00000 165 1.0243 0.00000 166 1.2617 0.00000 167 1.6292 0.00000 168 1.8395 0.00000 169 1.9555 0.00000 170 1.9919 0.00000 171 2.0367 0.00000 172 2.3231 0.00000 173 2.4651 0.00000 174 2.4666 0.00000 175 2.6593 0.00000 176 2.7701 0.00000 177 2.8961 0.00000 178 2.9155 0.00000 179 2.9513 0.00000 180 2.9979 0.00000 181 3.0278 0.00000 182 3.1906 0.00000 183 3.2528 0.00000 184 3.3155 0.00000 185 3.4448 0.00000 186 3.4863 0.00000 187 3.5137 0.00000 188 3.7239 0.00000 189 3.7479 0.00000 190 3.7780 0.00000 191 3.8415 0.00000 192 3.9469 0.00000 193 4.1105 0.00000 194 4.1323 0.00000 195 4.1529 0.00000 196 4.2110 0.00000 197 4.2516 0.00000 198 4.4794 0.00000 199 4.4938 0.00000 200 4.5524 0.00000 201 4.7481 0.00000 202 5.0389 0.00000 203 5.0585 0.00000 204 5.0820 0.00000 205 5.1465 0.00000 206 5.2128 0.00000 207 5.2272 0.00000 208 5.3125 0.00000 209 5.3196 0.00000 210 5.3699 0.00000 211 5.4539 0.00000 212 5.4984 0.00000 213 5.5339 0.00000 214 5.5637 0.00000 215 5.6351 0.00000 216 5.6720 0.00000 217 5.7340 0.00000 218 5.7873 0.00000 219 5.8013 0.00000 220 5.8314 0.00000 221 5.8491 0.00000 222 5.9404 0.00000 223 6.0054 0.00000 224 6.0460 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5561 2.00000 2 -28.5470 2.00000 3 -26.3331 2.00000 4 -26.3277 2.00000 5 -25.7336 2.00000 6 -25.6876 2.00000 7 -25.5388 2.00000 8 -25.4989 2.00000 9 -25.4018 2.00000 10 -25.2861 2.00000 11 -25.0954 2.00000 12 -25.0710 2.00000 13 -24.6994 2.00000 14 -24.6882 2.00000 15 -24.4987 2.00000 16 -24.4878 2.00000 17 -24.4748 2.00000 18 -24.4595 2.00000 19 -24.2426 2.00000 20 -24.2124 2.00000 21 -24.1502 2.00000 22 -24.0756 2.00000 23 -23.3490 2.00000 24 -23.3357 2.00000 25 -23.2395 2.00000 26 -23.2374 2.00000 27 -22.1942 2.00000 28 -22.1932 2.00000 29 -21.8877 2.00000 30 -21.8866 2.00000 31 -21.6234 2.00000 32 -21.5829 2.00000 33 -21.3098 2.00000 34 -21.2582 2.00000 35 -20.4188 2.00000 36 -20.3812 2.00000 37 -20.3562 2.00000 38 -20.3448 2.00000 39 -20.1358 2.00000 40 -20.1016 2.00000 41 -14.8302 2.00000 42 -14.6569 2.00000 43 -14.1758 2.00000 44 -14.1629 2.00000 45 -13.8905 2.00000 46 -13.8163 2.00000 47 -13.3687 2.00000 48 -13.2841 2.00000 49 -13.1093 2.00000 50 -13.0739 2.00000 51 -12.8148 2.00000 52 -12.7892 2.00000 53 -12.5939 2.00000 54 -12.5356 2.00000 55 -11.9867 2.00000 56 -11.9527 2.00000 57 -11.6284 2.00000 58 -11.5518 2.00000 59 -11.5347 2.00000 60 -11.2999 2.00000 61 -11.2778 2.00000 62 -11.2739 2.00000 63 -11.0377 2.00000 64 -10.9614 2.00000 65 -10.8565 2.00000 66 -10.8209 2.00000 67 -10.7855 2.00000 68 -10.6686 2.00000 69 -10.5688 2.00000 70 -10.5042 2.00000 71 -10.3150 2.00000 72 -10.2621 2.00000 73 -10.1404 2.00000 74 -10.1178 2.00000 75 -10.0778 2.00000 76 -10.0271 2.00000 77 -10.0018 2.00000 78 -9.9961 2.00000 79 -9.7446 2.00000 80 -9.7369 2.00000 81 -9.7218 2.00000 82 -9.6198 2.00000 83 -9.5619 2.00000 84 -9.4687 2.00000 85 -9.1491 2.00000 86 -8.9179 2.00000 87 -8.8359 2.00000 88 -8.7213 2.00000 89 -8.5989 2.00000 90 -8.5620 2.00000 91 -8.3938 2.00000 92 -8.3731 2.00000 93 -8.3362 2.00000 94 -8.3126 2.00000 95 -8.2433 2.00000 96 -8.1973 2.00000 97 -8.1508 2.00000 98 -8.1275 2.00000 99 -8.0854 2.00000 100 -8.0537 2.00000 101 -8.0391 2.00000 102 -7.9972 2.00000 103 -7.9696 2.00000 104 -7.8642 2.00000 105 -7.8477 2.00000 106 -7.7962 2.00000 107 -7.7863 2.00000 108 -7.7236 2.00000 109 -7.6777 2.00000 110 -7.5834 2.00000 111 -7.5429 2.00000 112 -7.5418 2.00000 113 -7.4994 2.00000 114 -7.4980 2.00000 115 -7.1246 2.00000 116 -7.0698 2.00000 117 -6.8547 2.00000 118 -6.8533 2.00000 119 -6.7785 2.00000 120 -6.7391 2.00000 121 -6.7324 2.00000 122 -6.7011 2.00000 123 -6.4602 2.00000 124 -6.4582 2.00000 125 -6.3798 2.00000 126 -6.3621 2.00000 127 -6.3157 2.00000 128 -6.2386 2.00000 129 -6.2121 2.00000 130 -6.1952 2.00000 131 -6.1217 2.00000 132 -6.1006 2.00000 133 -5.4570 2.00000 134 -5.4307 2.00000 135 -5.3470 2.00000 136 -5.2714 2.00000 137 -5.0696 2.00000 138 -5.0335 2.00000 139 -4.8787 2.00000 140 -4.8306 2.00000 141 -4.5524 2.00000 142 -4.5444 2.00000 143 -4.4161 2.00000 144 -4.3540 2.00000 145 -4.3196 2.00000 146 -4.2856 2.00000 147 -3.9945 2.00000 148 -3.9890 2.00000 149 -3.8409 2.00000 150 -3.8220 2.00000 151 -3.7608 2.00000 152 -3.7579 2.00000 153 -3.5409 2.00000 154 -3.4837 2.00000 155 -2.4898 2.00000 156 -2.4643 2.00000 157 -2.2759 2.00000 158 -2.2243 2.00000 159 -2.0098 2.00000 160 -1.9991 2.00000 161 -1.1051 0.00000 162 -0.3884 0.00000 163 0.3679 0.00000 164 0.5713 0.00000 165 0.7296 0.00000 166 1.2581 0.00000 167 1.4561 0.00000 168 1.7020 0.00000 169 1.8676 0.00000 170 1.9072 0.00000 171 2.1809 0.00000 172 2.3578 0.00000 173 2.4682 0.00000 174 2.4995 0.00000 175 2.5818 0.00000 176 2.7130 0.00000 177 2.8598 0.00000 178 2.8760 0.00000 179 3.0521 0.00000 180 3.0888 0.00000 181 3.1137 0.00000 182 3.1681 0.00000 183 3.3133 0.00000 184 3.3712 0.00000 185 3.4076 0.00000 186 3.4806 0.00000 187 3.5302 0.00000 188 3.5787 0.00000 189 3.7848 0.00000 190 3.8583 0.00000 191 3.9547 0.00000 192 3.9988 0.00000 193 4.2289 0.00000 194 4.2855 0.00000 195 4.3517 0.00000 196 4.3759 0.00000 197 4.3794 0.00000 198 4.5104 0.00000 199 4.6167 0.00000 200 4.6382 0.00000 201 4.7633 0.00000 202 4.7940 0.00000 203 4.8876 0.00000 204 5.0160 0.00000 205 5.0468 0.00000 206 5.1020 0.00000 207 5.1555 0.00000 208 5.2495 0.00000 209 5.2786 0.00000 210 5.3744 0.00000 211 5.4166 0.00000 212 5.4280 0.00000 213 5.5749 0.00000 214 5.5920 0.00000 215 5.6640 0.00000 216 5.7082 0.00000 217 5.7428 0.00000 218 5.7658 0.00000 219 5.8142 0.00000 220 5.8296 0.00000 221 5.8936 0.00000 222 5.9229 0.00000 223 6.0196 0.00000 224 6.0491 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5537 2.00000 2 -28.5537 2.00000 3 -26.3308 2.00000 4 -26.3308 2.00000 5 -25.6987 2.00000 6 -25.6987 2.00000 7 -25.5767 2.00000 8 -25.5767 2.00000 9 -25.2534 2.00000 10 -25.2534 2.00000 11 -25.1130 2.00000 12 -25.1130 2.00000 13 -24.6434 2.00000 14 -24.6434 2.00000 15 -24.4942 2.00000 16 -24.4942 2.00000 17 -24.4073 2.00000 18 -24.4073 2.00000 19 -24.3564 2.00000 20 -24.3564 2.00000 21 -24.1172 2.00000 22 -24.1172 2.00000 23 -23.3403 2.00000 24 -23.3403 2.00000 25 -23.2398 2.00000 26 -23.2398 2.00000 27 -22.1972 2.00000 28 -22.1972 2.00000 29 -21.8526 2.00000 30 -21.8526 2.00000 31 -21.6290 2.00000 32 -21.6290 2.00000 33 -21.2958 2.00000 34 -21.2958 2.00000 35 -20.4029 2.00000 36 -20.4029 2.00000 37 -20.3345 2.00000 38 -20.3345 2.00000 39 -20.1244 2.00000 40 -20.1244 2.00000 41 -14.7156 2.00000 42 -14.7156 2.00000 43 -14.1682 2.00000 44 -14.1682 2.00000 45 -13.6547 2.00000 46 -13.6547 2.00000 47 -13.4801 2.00000 48 -13.4801 2.00000 49 -12.9347 2.00000 50 -12.9347 2.00000 51 -12.8231 2.00000 52 -12.8231 2.00000 53 -12.6656 2.00000 54 -12.6656 2.00000 55 -11.9263 2.00000 56 -11.9263 2.00000 57 -11.6970 2.00000 58 -11.6970 2.00000 59 -11.5116 2.00000 60 -11.5116 2.00000 61 -11.3002 2.00000 62 -11.3002 2.00000 63 -11.0007 2.00000 64 -11.0007 2.00000 65 -10.8332 2.00000 66 -10.8332 2.00000 67 -10.7753 2.00000 68 -10.7753 2.00000 69 -10.5721 2.00000 70 -10.5721 2.00000 71 -10.3394 2.00000 72 -10.3394 2.00000 73 -10.1270 2.00000 74 -10.1270 2.00000 75 -10.0487 2.00000 76 -10.0487 2.00000 77 -9.8629 2.00000 78 -9.8629 2.00000 79 -9.7618 2.00000 80 -9.7618 2.00000 81 -9.6826 2.00000 82 -9.6826 2.00000 83 -9.5930 2.00000 84 -9.5930 2.00000 85 -9.0128 2.00000 86 -9.0128 2.00000 87 -8.7191 2.00000 88 -8.7191 2.00000 89 -8.5260 2.00000 90 -8.5260 2.00000 91 -8.4729 2.00000 92 -8.4729 2.00000 93 -8.3331 2.00000 94 -8.3331 2.00000 95 -8.2033 2.00000 96 -8.2033 2.00000 97 -8.1497 2.00000 98 -8.1497 2.00000 99 -8.0409 2.00000 100 -8.0409 2.00000 101 -7.9916 2.00000 102 -7.9916 2.00000 103 -7.8740 2.00000 104 -7.8740 2.00000 105 -7.7917 2.00000 106 -7.7917 2.00000 107 -7.7531 2.00000 108 -7.7531 2.00000 109 -7.6203 2.00000 110 -7.6203 2.00000 111 -7.5231 2.00000 112 -7.5231 2.00000 113 -7.4987 2.00000 114 -7.4987 2.00000 115 -7.1372 2.00000 116 -7.1372 2.00000 117 -6.9009 2.00000 118 -6.9009 2.00000 119 -6.7475 2.00000 120 -6.7475 2.00000 121 -6.7202 2.00000 122 -6.7202 2.00000 123 -6.4781 2.00000 124 -6.4781 2.00000 125 -6.3414 2.00000 126 -6.3414 2.00000 127 -6.2444 2.00000 128 -6.2444 2.00000 129 -6.2022 2.00000 130 -6.2022 2.00000 131 -6.0442 2.00000 132 -6.0442 2.00000 133 -5.3840 2.00000 134 -5.3840 2.00000 135 -5.3168 2.00000 136 -5.3168 2.00000 137 -5.0780 2.00000 138 -5.0780 2.00000 139 -4.8398 2.00000 140 -4.8398 2.00000 141 -4.5311 2.00000 142 -4.5311 2.00000 143 -4.3753 2.00000 144 -4.3753 2.00000 145 -4.3150 2.00000 146 -4.3150 2.00000 147 -3.9824 2.00000 148 -3.9824 2.00000 149 -3.8256 2.00000 150 -3.8256 2.00000 151 -3.7787 2.00000 152 -3.7787 2.00000 153 -3.5163 2.00000 154 -3.5163 2.00000 155 -2.4817 2.00000 156 -2.4817 2.00000 157 -2.2524 2.00000 158 -2.2524 2.00000 159 -2.0024 2.00000 160 -2.0024 2.00000 161 -1.0241 0.00000 162 -1.0241 0.00000 163 0.4246 0.00000 164 0.4246 0.00000 165 1.2604 0.00000 166 1.2604 0.00000 167 1.5952 0.00000 168 1.5952 0.00000 169 1.9821 0.00000 170 1.9821 0.00000 171 2.2086 0.00000 172 2.2086 0.00000 173 2.5186 0.00000 174 2.5186 0.00000 175 2.6554 0.00000 176 2.6554 0.00000 177 2.8973 0.00000 178 2.8973 0.00000 179 2.9789 0.00000 180 2.9789 0.00000 181 3.1046 0.00000 182 3.1046 0.00000 183 3.2223 0.00000 184 3.2223 0.00000 185 3.4831 0.00000 186 3.4831 0.00000 187 3.5794 0.00000 188 3.5794 0.00000 189 3.6748 0.00000 190 3.6748 0.00000 191 3.9026 0.00000 192 3.9026 0.00000 193 4.2760 0.00000 194 4.2760 0.00000 195 4.3771 0.00000 196 4.3771 0.00000 197 4.4943 0.00000 198 4.4943 0.00000 199 4.6170 0.00000 200 4.6170 0.00000 201 4.8332 0.00000 202 4.8332 0.00000 203 4.9248 0.00000 204 4.9248 0.00000 205 5.0074 0.00000 206 5.0074 0.00000 207 5.2165 0.00000 208 5.2165 0.00000 209 5.2751 0.00000 210 5.2751 0.00000 211 5.4598 0.00000 212 5.4598 0.00000 213 5.5110 0.00000 214 5.5110 0.00000 215 5.6076 0.00000 216 5.6076 0.00000 217 5.7457 0.00000 218 5.7457 0.00000 219 5.8880 0.00000 220 5.8880 0.00000 221 5.9353 0.00000 222 5.9353 0.00000 223 6.0208 0.00000 224 6.0208 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5516 2.00000 2 -28.5515 2.00000 3 -26.3314 2.00000 4 -26.3291 2.00000 5 -25.6936 2.00000 6 -25.6779 2.00000 7 -25.6034 2.00000 8 -25.5903 2.00000 9 -25.2465 2.00000 10 -25.2325 2.00000 11 -25.1330 2.00000 12 -25.1313 2.00000 13 -24.7060 2.00000 14 -24.7000 2.00000 15 -24.4941 2.00000 16 -24.4925 2.00000 17 -24.4721 2.00000 18 -24.4567 2.00000 19 -24.2308 2.00000 20 -24.2274 2.00000 21 -24.1084 2.00000 22 -24.1064 2.00000 23 -23.3483 2.00000 24 -23.3358 2.00000 25 -23.2390 2.00000 26 -23.2388 2.00000 27 -22.1948 2.00000 28 -22.1927 2.00000 29 -21.8951 2.00000 30 -21.8845 2.00000 31 -21.6143 2.00000 32 -21.5793 2.00000 33 -21.3131 2.00000 34 -21.2619 2.00000 35 -20.4184 2.00000 36 -20.3883 2.00000 37 -20.3483 2.00000 38 -20.3466 2.00000 39 -20.1406 2.00000 40 -20.0963 2.00000 41 -14.7748 2.00000 42 -14.7484 2.00000 43 -14.1748 2.00000 44 -14.1616 2.00000 45 -13.7623 2.00000 46 -13.7595 2.00000 47 -13.4409 2.00000 48 -13.3976 2.00000 49 -13.1135 2.00000 50 -13.0772 2.00000 51 -12.8351 2.00000 52 -12.7938 2.00000 53 -12.5703 2.00000 54 -12.5662 2.00000 55 -11.8828 2.00000 56 -11.8001 2.00000 57 -11.7121 2.00000 58 -11.6872 2.00000 59 -11.4845 2.00000 60 -11.3375 2.00000 61 -11.3331 2.00000 62 -11.1809 2.00000 63 -11.0282 2.00000 64 -10.9619 2.00000 65 -10.8667 2.00000 66 -10.8455 2.00000 67 -10.7996 2.00000 68 -10.6909 2.00000 69 -10.6130 2.00000 70 -10.4321 2.00000 71 -10.2947 2.00000 72 -10.2388 2.00000 73 -10.1215 2.00000 74 -10.1210 2.00000 75 -10.0707 2.00000 76 -10.0151 2.00000 77 -10.0112 2.00000 78 -9.9829 2.00000 79 -9.7206 2.00000 80 -9.7198 2.00000 81 -9.6976 2.00000 82 -9.6725 2.00000 83 -9.5572 2.00000 84 -9.5429 2.00000 85 -9.0956 2.00000 86 -9.0529 2.00000 87 -8.7666 2.00000 88 -8.7609 2.00000 89 -8.6400 2.00000 90 -8.5713 2.00000 91 -8.3931 2.00000 92 -8.3656 2.00000 93 -8.3191 2.00000 94 -8.3068 2.00000 95 -8.2258 2.00000 96 -8.2066 2.00000 97 -8.1429 2.00000 98 -8.1362 2.00000 99 -8.1287 2.00000 100 -8.0847 2.00000 101 -8.0148 2.00000 102 -7.9989 2.00000 103 -7.9033 2.00000 104 -7.8757 2.00000 105 -7.7988 2.00000 106 -7.7902 2.00000 107 -7.6981 2.00000 108 -7.6807 2.00000 109 -7.6508 2.00000 110 -7.6007 2.00000 111 -7.5910 2.00000 112 -7.5168 2.00000 113 -7.5003 2.00000 114 -7.4606 2.00000 115 -7.2235 2.00000 116 -7.0755 2.00000 117 -7.0123 2.00000 118 -6.7922 2.00000 119 -6.7828 2.00000 120 -6.7440 2.00000 121 -6.7290 2.00000 122 -6.6767 2.00000 123 -6.4996 2.00000 124 -6.4100 2.00000 125 -6.3913 2.00000 126 -6.3222 2.00000 127 -6.3151 2.00000 128 -6.2585 2.00000 129 -6.2124 2.00000 130 -6.2120 2.00000 131 -6.1078 2.00000 132 -6.1058 2.00000 133 -5.4860 2.00000 134 -5.3985 2.00000 135 -5.3342 2.00000 136 -5.2520 2.00000 137 -5.0631 2.00000 138 -5.0297 2.00000 139 -4.8920 2.00000 140 -4.8539 2.00000 141 -4.5754 2.00000 142 -4.4789 2.00000 143 -4.4473 2.00000 144 -4.3762 2.00000 145 -4.3015 2.00000 146 -4.2846 2.00000 147 -3.9889 2.00000 148 -3.9831 2.00000 149 -3.8711 2.00000 150 -3.7991 2.00000 151 -3.7744 2.00000 152 -3.7676 2.00000 153 -3.5221 2.00000 154 -3.4865 2.00000 155 -2.4990 2.00000 156 -2.4629 2.00000 157 -2.2880 2.00000 158 -2.2079 2.00000 159 -2.0129 2.00000 160 -1.9915 2.00000 161 -0.7991 0.00000 162 -0.7180 0.00000 163 0.2991 0.00000 164 0.3196 0.00000 165 1.0305 0.00000 166 1.0587 0.00000 167 1.5387 0.00000 168 1.7198 0.00000 169 2.0624 0.00000 170 2.1057 0.00000 171 2.2748 0.00000 172 2.3137 0.00000 173 2.4382 0.00000 174 2.5653 0.00000 175 2.6961 0.00000 176 2.7130 0.00000 177 2.8039 0.00000 178 2.9230 0.00000 179 3.0458 0.00000 180 3.1185 0.00000 181 3.1242 0.00000 182 3.1656 0.00000 183 3.2657 0.00000 184 3.2852 0.00000 185 3.3528 0.00000 186 3.4703 0.00000 187 3.5415 0.00000 188 3.5792 0.00000 189 3.6694 0.00000 190 3.7065 0.00000 191 3.9486 0.00000 192 3.9664 0.00000 193 4.1597 0.00000 194 4.1662 0.00000 195 4.3098 0.00000 196 4.4058 0.00000 197 4.5281 0.00000 198 4.5419 0.00000 199 4.6704 0.00000 200 4.6841 0.00000 201 4.7866 0.00000 202 4.8376 0.00000 203 4.8816 0.00000 204 4.9594 0.00000 205 4.9697 0.00000 206 5.0087 0.00000 207 5.0787 0.00000 208 5.1810 0.00000 209 5.2092 0.00000 210 5.3386 0.00000 211 5.4086 0.00000 212 5.4730 0.00000 213 5.5956 0.00000 214 5.6044 0.00000 215 5.6397 0.00000 216 5.6417 0.00000 217 5.6891 0.00000 218 5.7269 0.00000 219 5.7665 0.00000 220 5.8450 0.00000 221 5.8559 0.00000 222 5.9130 0.00000 223 5.9332 0.00000 224 5.9820 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.024 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288884 Edisp (eV): -5.35086 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79581.98045 80017.04061-86541.37436 -384.73948 368.57316 334.45242 Hartree 84367.25392 84698.65069-78763.72070 -206.40814 176.72192 198.14797 E(xc) -1470.81834 -1470.13608 -1473.67245 -0.91977 1.01451 0.90009 Local ************************160942.42313 558.52930 -506.43742 -505.95191 n-local -843.23857 -834.85149 -857.20040 -2.36366 0.58527 0.98481 augment 207.64917 208.35684 219.76684 2.07824 -2.53766 -1.61231 Kinetic 6077.43114 6073.35305 6263.98295 34.15416 -37.54416 -27.49034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79978 -6.65287 -5.93082 0.11494 -0.07322 -0.01063 ------------------------------------------------------------------------------------- Total 3.55586 0.62338 -2.98716 0.44560 0.30239 -0.57990 in kB 3.06943 0.53810 -2.57853 0.38465 0.26103 -0.50057 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.374E+01 0.467E+00 0.147E+03 -.297E+01 -.134E+00 -.148E+03 -.791E+00 -.357E+00 0.140E+01 0.192E-04 -.384E-04 -.978E-03 0.374E+01 0.467E+00 0.147E+03 -.297E+01 -.134E+00 -.148E+03 -.791E+00 -.357E+00 0.140E+01 0.192E-04 -.384E-04 -.978E-03 -.144E+01 0.105E+01 -.282E+03 0.124E+01 -.168E+01 0.281E+03 0.209E+00 0.615E+00 0.108E+01 -.274E-03 0.641E-04 -.515E-03 -.144E+01 0.105E+01 -.282E+03 0.124E+01 -.168E+01 0.281E+03 0.209E+00 0.615E+00 0.108E+01 -.274E-03 0.641E-04 -.515E-03 -.558E+01 -.487E+01 -.293E+03 0.454E+01 0.645E+01 0.287E+03 0.103E+01 -.159E+01 0.589E+01 -.144E-03 -.202E-03 0.157E-02 0.318E+01 0.312E+01 0.995E+03 -.440E+01 -.604E+01 -.100E+04 0.116E+01 0.292E+01 0.588E+01 -.757E-03 0.460E-03 -.481E-02 -.558E+01 -.487E+01 -.293E+03 0.454E+01 0.645E+01 0.287E+03 0.103E+01 -.159E+01 0.589E+01 -.144E-03 -.202E-03 0.157E-02 0.318E+01 0.312E+01 0.995E+03 -.440E+01 -.604E+01 -.100E+04 0.116E+01 0.292E+01 0.588E+01 -.757E-03 0.460E-03 -.481E-02 -.187E+03 0.114E+03 -.190E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.223E+02 0.931E+01 0.159E-02 -.281E-02 0.212E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 -.122E-02 0.158E-02 -.577E-02 -.187E+03 0.114E+03 -.190E+03 0.223E+03 -.136E+03 0.180E+03 -.358E+02 0.223E+02 0.931E+01 0.159E-02 -.281E-02 0.212E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 -.122E-02 0.158E-02 -.577E-02 -.794E+01 -.850E+02 -.871E+03 0.910E+01 0.953E+02 0.902E+03 -.118E+01 -.103E+02 -.306E+02 -.999E-03 -.818E-03 0.140E-02 -.191E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.370E+01 0.424E+02 0.323E+02 0.312E-02 -.219E-02 -.183E-02 -.794E+01 -.850E+02 -.871E+03 0.910E+01 0.953E+02 0.902E+03 -.118E+01 -.103E+02 -.306E+02 -.999E-03 -.818E-03 0.140E-02 -.191E+02 0.236E+03 0.125E+04 0.228E+02 -.278E+03 -.128E+04 -.370E+01 0.424E+02 0.323E+02 0.312E-02 -.219E-02 -.183E-02 -.154E+01 -.208E+03 0.234E+02 0.150E+01 0.249E+03 -.532E+02 0.167E-01 -.416E+02 0.298E+02 -.407E-03 0.137E-02 -.602E-03 0.635E+02 0.999E+02 0.477E+03 -.690E+02 -.113E+03 -.447E+03 0.540E+01 0.134E+02 -.297E+02 0.214E-03 -.147E-04 -.151E-02 -.154E+01 -.208E+03 0.234E+02 0.150E+01 0.249E+03 -.532E+02 0.167E-01 -.416E+02 0.298E+02 -.407E-03 0.137E-02 -.602E-03 0.635E+02 0.999E+02 0.477E+03 -.690E+02 -.113E+03 -.447E+03 0.540E+01 0.134E+02 -.297E+02 0.214E-03 -.147E-04 -.151E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.210E+03 0.346E+02 0.261E+02 0.946E+01 -.832E-03 -.888E-03 -.317E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.218E-02 0.492E-03 -.309E-02 0.176E+03 0.140E+03 -.220E+03 -.211E+03 -.166E+03 0.210E+03 0.346E+02 0.261E+02 0.946E+01 -.832E-03 -.888E-03 -.317E-03 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.218E-02 0.492E-03 -.309E-02 -.111E+02 -.168E+02 0.200E+03 -.124E+01 0.105E+02 -.236E+03 0.124E+02 0.635E+01 0.360E+02 0.246E-02 -.100E-02 -.695E-03 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.402E+02 -.577E+03 -.879E+01 0.113E+02 -.272E+02 0.244E-02 -.211E-02 -.505E-02 -.111E+02 -.168E+02 0.200E+03 -.124E+01 0.105E+02 -.236E+03 0.124E+02 0.635E+01 0.360E+02 0.246E-02 -.100E-02 -.695E-03 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.402E+02 -.577E+03 -.879E+01 0.113E+02 -.272E+02 0.244E-02 -.211E-02 -.505E-02 -.329E+02 0.414E+02 0.942E+02 0.677E+02 -.539E+02 -.736E+02 -.348E+02 0.125E+02 -.206E+02 0.318E-03 -.445E-02 -.594E-03 0.477E+02 -.547E+02 0.753E+03 -.721E+02 0.634E+02 -.744E+03 0.244E+02 -.874E+01 -.952E+01 0.810E-03 0.620E-03 -.464E-02 -.329E+02 0.414E+02 0.942E+02 0.677E+02 -.539E+02 -.736E+02 -.348E+02 0.125E+02 -.206E+02 0.318E-03 -.445E-02 -.594E-03 0.477E+02 -.547E+02 0.753E+03 -.721E+02 0.634E+02 -.744E+03 0.244E+02 -.874E+01 -.952E+01 0.810E-03 0.620E-03 -.464E-02 0.534E+02 -.293E+02 0.179E+03 -.750E+02 0.400E+02 -.149E+03 0.216E+02 -.108E+02 -.294E+02 0.389E-02 0.823E-03 -.172E-02 -.560E+02 -.122E+02 0.510E+03 0.415E+02 -.921E+00 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.251E-02 0.100E-02 -.187E-02 0.534E+02 -.293E+02 0.179E+03 -.750E+02 0.400E+02 -.149E+03 0.216E+02 -.108E+02 -.294E+02 0.389E-02 0.823E-03 -.172E-02 -.560E+02 -.122E+02 0.510E+03 0.415E+02 -.921E+00 -.484E+03 0.145E+02 0.131E+02 -.263E+02 0.251E-02 0.100E-02 -.187E-02 0.146E+01 -.524E+01 -.769E+03 -.192E+02 0.712E+01 0.797E+03 0.178E+02 -.189E+01 -.279E+02 -.327E-02 0.371E-02 0.121E-02 0.368E+02 0.285E+01 -.109E+04 -.575E+02 0.131E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.161E-02 -.365E-02 -.460E-02 0.146E+01 -.524E+01 -.769E+03 -.192E+02 0.712E+01 0.797E+03 0.178E+02 -.189E+01 -.279E+02 -.327E-02 0.371E-02 0.121E-02 0.368E+02 0.285E+01 -.109E+04 -.575E+02 0.131E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.161E-02 -.365E-02 -.460E-02 0.131E+01 -.557E-01 -.775E+03 0.158E+02 0.289E+01 0.802E+03 -.171E+02 -.283E+01 -.266E+02 -.155E-02 -.399E-03 0.893E-03 -.346E+02 0.923E+01 -.108E+04 0.561E+02 0.867E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.425E-02 0.200E-02 -.206E-02 0.131E+01 -.557E-01 -.775E+03 0.158E+02 0.289E+01 0.802E+03 -.171E+02 -.283E+01 -.266E+02 -.155E-02 -.399E-03 0.893E-03 -.346E+02 0.923E+01 -.108E+04 0.561E+02 0.867E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.425E-02 0.200E-02 -.206E-02 -.397E+02 -.184E+02 -.111E+04 0.710E+02 0.145E+02 0.108E+04 -.313E+02 0.391E+01 0.278E+02 -.814E-02 0.677E-02 -.674E-02 0.393E+01 -.697E+01 -.399E+03 -.256E+01 0.214E+02 0.424E+03 -.136E+01 -.145E+02 -.254E+02 -.183E-02 -.604E-03 0.164E-02 -.397E+02 -.184E+02 -.111E+04 0.710E+02 0.145E+02 0.108E+04 -.313E+02 0.391E+01 0.278E+02 -.814E-02 0.677E-02 -.674E-02 0.393E+01 -.697E+01 -.399E+03 -.256E+01 0.214E+02 0.424E+03 -.136E+01 -.145E+02 -.254E+02 -.183E-02 -.604E-03 0.164E-02 0.131E+02 -.535E+02 -.234E+02 -.152E+02 0.599E+02 0.284E+02 0.218E+01 -.637E+01 -.495E+01 0.850E-04 0.849E-04 0.112E-03 0.216E+01 0.123E+02 0.173E+03 -.423E+00 -.152E+02 -.178E+03 -.175E+01 0.284E+01 0.435E+01 0.595E-04 -.200E-03 -.112E-02 0.131E+02 -.535E+02 -.234E+02 -.152E+02 0.599E+02 0.284E+02 0.218E+01 -.637E+01 -.495E+01 0.850E-04 0.849E-04 0.112E-03 0.216E+01 0.123E+02 0.173E+03 -.423E+00 -.152E+02 -.178E+03 -.175E+01 0.284E+01 0.435E+01 0.595E-04 -.200E-03 -.112E-02 -.480E+02 0.286E+02 -.743E+01 0.541E+02 -.329E+02 0.110E+02 -.602E+01 0.429E+01 -.360E+01 0.487E-04 0.135E-04 -.433E-04 0.415E+02 -.241E+02 0.141E+03 -.469E+02 0.292E+02 -.144E+03 0.537E+01 -.508E+01 0.258E+01 -.146E-03 0.279E-04 -.845E-03 -.480E+02 0.286E+02 -.743E+01 0.541E+02 -.329E+02 0.110E+02 -.602E+01 0.429E+01 -.360E+01 0.487E-04 0.135E-04 -.433E-04 0.415E+02 -.241E+02 0.141E+03 -.469E+02 0.292E+02 -.144E+03 0.537E+01 -.508E+01 0.258E+01 -.146E-03 0.279E-04 -.845E-03 0.567E+02 0.479E+02 0.640E+02 -.627E+02 -.525E+02 -.675E+02 0.592E+01 0.468E+01 0.352E+01 0.178E-03 -.103E-03 -.498E-04 -.358E+02 -.233E+02 0.112E+03 0.421E+02 0.271E+02 -.112E+03 -.621E+01 -.378E+01 -.555E+00 -.156E-03 -.521E-04 -.767E-03 0.567E+02 0.479E+02 0.640E+02 -.627E+02 -.525E+02 -.675E+02 0.592E+01 0.468E+01 0.352E+01 0.178E-03 -.103E-03 -.498E-04 -.358E+02 -.233E+02 0.112E+03 0.421E+02 0.271E+02 -.112E+03 -.621E+01 -.378E+01 -.555E+00 -.156E-03 -.521E-04 -.767E-03 0.256E+02 -.609E+02 0.198E+02 -.284E+02 0.685E+02 -.201E+02 0.279E+01 -.758E+01 0.301E+00 -.742E-04 -.368E-04 -.607E-04 -.106E+02 0.247E+02 0.191E+03 0.114E+02 -.304E+02 -.196E+03 -.793E+00 0.568E+01 0.462E+01 -.473E-04 0.147E-03 -.781E-03 0.256E+02 -.609E+02 0.198E+02 -.284E+02 0.685E+02 -.201E+02 0.279E+01 -.758E+01 0.301E+00 -.742E-04 -.368E-04 -.607E-04 -.106E+02 0.247E+02 0.191E+03 0.114E+02 -.304E+02 -.196E+03 -.793E+00 0.568E+01 0.462E+01 -.473E-04 0.147E-03 -.781E-03 -.696E+02 -.159E+02 0.699E+02 0.771E+02 0.167E+02 -.725E+02 -.747E+01 -.874E+00 0.266E+01 -.275E-03 0.610E-04 -.313E-03 -.863E+00 -.309E+01 0.159E+03 -.224E+01 0.363E+01 -.164E+03 0.313E+01 -.534E+00 0.452E+01 0.158E-03 0.626E-04 -.524E-03 -.696E+02 -.159E+02 0.699E+02 0.771E+02 0.167E+02 -.725E+02 -.747E+01 -.874E+00 0.266E+01 -.275E-03 0.610E-04 -.313E-03 -.863E+00 -.309E+01 0.159E+03 -.224E+01 0.363E+01 -.164E+03 0.313E+01 -.534E+00 0.452E+01 0.158E-03 0.626E-04 -.524E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.102E-04 0.941E-04 -.454E-03 -.608E+02 -.339E+02 0.113E+03 0.677E+02 0.378E+02 -.115E+03 -.689E+01 -.384E+01 0.165E+01 -.319E-03 -.137E-03 -.511E-03 0.288E+02 0.270E+02 0.813E+02 -.309E+02 -.309E+02 -.850E+02 0.209E+01 0.387E+01 0.372E+01 -.102E-04 0.941E-04 -.454E-03 -.608E+02 -.339E+02 0.113E+03 0.677E+02 0.378E+02 -.115E+03 -.689E+01 -.384E+01 0.165E+01 -.319E-03 -.137E-03 -.511E-03 0.219E+01 -.206E+02 -.421E+02 -.331E+01 0.249E+02 0.364E+02 0.112E+01 -.425E+01 0.567E+01 -.695E-04 0.816E-05 0.430E-03 0.176E+02 0.613E+02 -.145E+03 -.180E+02 -.684E+02 0.142E+03 0.401E+00 0.709E+01 0.274E+01 0.115E-03 -.192E-03 -.229E-03 0.219E+01 -.206E+02 -.421E+02 -.331E+01 0.249E+02 0.364E+02 0.112E+01 -.425E+01 0.567E+01 -.695E-04 0.816E-05 0.430E-03 0.176E+02 0.613E+02 -.145E+03 -.180E+02 -.684E+02 0.142E+03 0.401E+00 0.709E+01 0.274E+01 0.115E-03 -.192E-03 -.229E-03 -.489E+02 0.144E+02 -.107E+03 0.551E+02 -.185E+02 0.106E+03 -.618E+01 0.403E+01 0.135E+01 -.406E-04 0.150E-03 -.488E-05 -.504E+02 -.204E+02 -.150E+03 0.568E+02 0.229E+02 0.147E+03 -.633E+01 -.248E+01 0.308E+01 0.374E-03 -.189E-03 -.368E-03 -.489E+02 0.144E+02 -.107E+03 0.551E+02 -.185E+02 0.106E+03 -.618E+01 0.403E+01 0.135E+01 -.406E-04 0.150E-03 -.488E-05 -.504E+02 -.204E+02 -.150E+03 0.568E+02 0.229E+02 0.147E+03 -.633E+01 -.248E+01 0.308E+01 0.374E-03 -.189E-03 -.368E-03 0.478E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.604E+01 0.406E+01 0.142E+01 0.147E-04 -.111E-03 0.128E-03 0.513E+02 -.171E+02 -.147E+03 -.577E+02 0.194E+02 0.144E+03 0.647E+01 -.228E+01 0.322E+01 0.134E-03 -.710E-04 -.755E-04 0.478E+02 0.157E+02 -.106E+03 -.538E+02 -.197E+02 0.105E+03 0.604E+01 0.406E+01 0.142E+01 0.147E-04 -.111E-03 0.128E-03 0.513E+02 -.171E+02 -.147E+03 -.577E+02 0.194E+02 0.144E+03 0.647E+01 -.228E+01 0.322E+01 0.134E-03 -.710E-04 -.755E-04 -.278E+01 -.143E+02 -.449E+02 0.387E+01 0.181E+02 0.395E+02 -.111E+01 -.381E+01 0.535E+01 0.361E-04 0.200E-04 0.115E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.174E+00 0.750E+01 0.203E+01 -.244E-03 0.118E-03 -.326E-03 -.278E+01 -.143E+02 -.449E+02 0.387E+01 0.181E+02 0.395E+02 -.111E+01 -.381E+01 0.535E+01 0.361E-04 0.200E-04 0.115E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.174E+00 0.750E+01 0.203E+01 -.244E-03 0.118E-03 -.326E-03 0.472E+02 -.666E+02 -.198E+03 -.521E+02 0.734E+02 0.199E+03 0.491E+01 -.678E+01 -.711E+00 -.161E-03 -.629E-04 -.733E-03 0.389E+02 0.106E+02 -.319E+01 -.456E+02 -.122E+02 -.933E+00 0.666E+01 0.153E+01 0.409E+01 0.274E-04 0.174E-04 0.291E-03 0.472E+02 -.666E+02 -.198E+03 -.521E+02 0.734E+02 0.199E+03 0.491E+01 -.678E+01 -.711E+00 -.161E-03 -.629E-04 -.733E-03 0.389E+02 0.106E+02 -.319E+01 -.456E+02 -.122E+02 -.933E+00 0.666E+01 0.153E+01 0.409E+01 0.274E-04 0.174E-04 0.291E-03 0.133E+02 0.486E+02 -.250E+03 -.146E+02 -.538E+02 0.256E+03 0.135E+01 0.524E+01 -.650E+01 -.196E-03 -.229E-03 -.372E-03 -.334E+02 0.207E+02 -.507E+01 0.397E+02 -.232E+02 0.107E+01 -.632E+01 0.257E+01 0.398E+01 -.102E-03 -.285E-04 0.242E-03 0.133E+02 0.486E+02 -.250E+03 -.146E+02 -.538E+02 0.256E+03 0.135E+01 0.524E+01 -.650E+01 -.196E-03 -.229E-03 -.372E-03 -.334E+02 0.207E+02 -.507E+01 0.397E+02 -.232E+02 0.107E+01 -.632E+01 0.257E+01 0.398E+01 -.102E-03 -.285E-04 0.242E-03 ----------------------------------------------------------------------------------------------- 0.779E+01 0.223E+02 0.156E+03 0.163E-12 0.508E-12 0.255E-11 -.777E+01 -.223E+02 -.156E+03 -.127E-01 -.177E-02 -.896E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13322 -0.16441 15.15151 -0.015674 -0.014206 -0.000520 3.47201 4.78588 15.15151 -0.015674 -0.014206 -0.000520 6.87866 9.14433 21.21836 -0.003818 -0.015645 -0.001673 3.27342 4.19403 21.21836 -0.003818 -0.015645 -0.001673 3.20680 8.19807 19.00624 -0.005051 -0.017827 0.014551 3.93221 1.49205 12.66824 -0.057723 -0.000494 0.004427 6.81204 3.24777 19.00624 -0.005051 -0.017827 0.014551 0.32698 6.44235 12.66824 -0.057723 -0.000494 0.004427 0.83995 2.44616 18.80511 0.013427 -0.020658 -0.010233 6.43781 7.36490 12.31193 0.026729 -0.005453 0.018572 4.44519 7.39646 18.80511 0.013427 -0.020658 -0.010233 2.83258 2.41461 12.31193 0.026729 -0.005453 0.018572 3.26060 8.72081 20.48887 -0.018261 -0.004330 0.008519 4.03908 0.31951 11.83390 0.021699 0.004476 0.006781 6.86583 3.77051 20.48887 -0.018261 -0.004330 0.008519 0.43384 5.26980 11.83390 0.021699 0.004476 0.006781 3.12700 9.36738 18.16043 -0.012877 0.012289 -0.018610 3.66490 0.99525 14.14002 -0.000532 0.012110 -0.005789 6.73224 4.41709 18.16043 -0.012877 0.012289 -0.018610 0.05966 5.94555 14.14002 -0.000532 0.012110 -0.005789 2.03171 7.30183 18.89867 0.015195 0.016386 0.001969 5.22656 2.27192 12.75007 -0.001388 -0.007020 -0.004660 5.63694 2.35154 18.89867 0.015195 0.016386 0.001969 1.62132 7.22222 12.75007 -0.001388 -0.007020 -0.004660 1.18803 0.62908 16.57605 0.002782 -0.002400 0.002300 5.51430 8.74530 14.21292 0.004115 -0.014790 -0.071280 4.79327 5.57937 16.57605 0.002782 -0.002400 0.002300 1.90907 3.79501 14.21292 0.004115 -0.014790 -0.071280 1.91312 5.06746 16.65405 0.020900 -0.036862 0.009717 4.95371 4.63994 13.85498 -0.002808 -0.001805 -0.001015 5.51836 0.11717 16.65405 0.020900 -0.036862 0.009717 1.34847 9.59023 13.85498 -0.002808 -0.001805 -0.001015 0.60162 7.73883 15.89165 -0.001507 0.003083 0.010373 6.75906 1.87188 14.71310 0.005184 0.016668 -0.031028 4.20686 2.78854 15.89165 -0.001507 0.003083 0.010373 3.15383 6.82218 14.71310 0.005184 0.016668 -0.031028 1.21277 0.58421 20.67017 -0.001178 -0.010062 0.019068 1.17172 7.85765 21.97922 -0.001058 0.017982 0.006204 4.81800 5.53450 20.67017 -0.001178 -0.010062 0.019068 4.77696 2.90735 21.97922 -0.001058 0.017982 0.006204 1.69837 5.50939 20.71071 -0.002191 -0.005591 -0.017604 1.77403 2.92474 21.97279 0.022420 0.018664 0.017343 5.30361 0.55909 20.71071 -0.002191 -0.005591 -0.017604 5.37926 7.87504 21.97279 0.022420 0.018664 0.017343 3.28600 5.17293 23.12418 -0.001106 0.014059 -0.003730 3.25954 3.39571 19.38235 -0.002959 -0.000306 -0.007081 6.89124 0.22263 23.12418 -0.001106 0.014059 -0.003730 6.86477 8.34600 19.38235 -0.002959 -0.000306 -0.007081 0.94618 1.36128 17.16983 0.012044 0.003147 0.008069 5.85772 8.20232 13.38289 -0.001377 0.012582 0.040185 4.55142 6.31157 17.16983 0.012044 0.003147 0.008069 2.25249 3.25202 13.38289 -0.001377 0.012582 0.040185 1.89934 0.13110 17.02530 0.001063 0.003926 -0.000655 4.84107 9.39005 13.87891 0.018842 -0.019235 0.009508 5.50457 5.08139 17.02530 0.001063 0.003926 -0.000655 1.23584 4.43976 13.87891 0.018842 -0.019235 0.009508 1.20640 4.53501 16.24042 -0.009061 0.000536 -0.015177 5.81258 5.14684 13.92467 0.014245 0.005506 -0.001503 4.81164 9.48531 16.24042 -0.009061 0.000536 -0.015177 2.20734 0.19654 13.92467 0.014245 0.005506 -0.001503 1.55867 5.98392 16.60646 -0.018800 0.042231 -0.002477 5.07623 3.86230 13.23814 0.000152 -0.006366 0.001016 5.16390 1.03363 16.60646 -0.018800 0.042231 -0.002477 1.47099 8.81260 13.23814 0.000152 -0.006366 0.001016 1.52430 7.84277 15.55955 0.002719 0.000175 0.001193 6.16557 1.98540 13.85726 0.008292 -0.004157 0.024358 5.12953 2.89248 15.55955 0.002719 0.000175 0.001193 2.56034 6.93570 13.85726 0.008292 -0.004157 0.024358 0.25455 7.03751 15.19949 0.001345 0.003863 0.001942 0.38688 2.34136 14.50214 0.002005 -0.000058 0.006123 3.85978 2.08721 15.19949 0.001345 0.003863 0.001942 3.99212 7.29166 14.50214 0.002005 -0.000058 0.006123 1.06384 1.17781 19.87039 -0.007079 0.009477 -0.011312 1.12801 6.93541 21.60908 -0.003351 -0.014561 -0.008878 4.66907 6.12811 19.87039 -0.007079 0.009477 -0.011312 4.73324 1.98512 21.60908 -0.003351 -0.014561 -0.008878 2.03068 0.04884 20.47810 0.010614 -0.004427 -0.010002 2.01583 8.17926 21.55351 0.000074 0.008698 -0.008853 5.63592 4.99914 20.47810 0.010614 -0.004427 -0.010002 5.62107 3.22896 21.55351 0.000074 0.008698 -0.008853 0.88814 4.96202 20.50872 -0.003874 -0.003071 -0.001244 0.92707 3.21556 21.53890 -0.015750 0.016671 -0.006056 4.49337 0.01173 20.50872 -0.003874 -0.003071 -0.001244 4.53230 8.16586 21.53890 -0.015750 0.016671 -0.006056 1.86058 6.09582 19.89288 0.001400 -0.006164 0.011558 1.79189 1.97251 21.69970 -0.004109 -0.008517 0.003102 5.46582 1.14553 19.89288 0.001400 -0.006164 0.011558 5.39713 6.92280 21.69970 -0.004109 -0.008517 0.003102 2.70208 5.94601 23.22640 -0.007608 0.004006 0.001233 2.43978 3.19891 18.87171 0.003485 0.001817 0.007315 6.30731 0.99572 23.22640 -0.007608 0.004006 0.001233 6.04502 8.14921 18.87171 0.003485 0.001817 0.007315 -0.49656 -0.36399 23.87934 -0.014282 -0.002998 -0.005245 0.44039 8.02007 18.88120 0.004689 -0.001348 0.009200 3.10867 4.58631 23.87934 -0.014282 -0.002998 -0.005245 4.04562 3.06978 18.88120 0.004689 -0.001348 0.009200 ----------------------------------------------------------------------------------- total drift: 0.004597 -0.002497 0.004057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8222769724 eV energy without entropy= -504.8222769724 energy(sigma->0) = -504.82227697 d Force = 0.9777322E-03[ 0.733E-03, 0.122E-02] d Energy = 0.9659147E-03 0.118E-04 d Force =-0.1395964E+02[-0.140E+02,-0.140E+02] d Ewald =-0.1395964E+02-0.258E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000966 1 .order -0.000978 -0.001222 -0.000733 (g-gl).g = 0.467E-02 g.g = 0.472E-02 gl.gl = 0.400E-02 g(Force) = 0.472E-02 g(Stress)= 0.000E+00 ortho =-0.726E-04 gamma = 1.16810 trial = 0.26396 opt step = 0.65951 (harmonic = 0.65951) maximal distance =0.00775051 next E = -504.822838 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3554311E-02 (-0.1471525E+00) number of electron 319.9999990 magnetization augmentation part 24.2848811 magnetization free energy = -0.499467858686E+03 energy without entropy= -0.499467858686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2922277E-02 (-0.3079073E-02) number of electron 319.9999990 magnetization augmentation part 24.2853201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 0.9761 free energy = -0.499470780964E+03 energy without entropy= -0.499470780964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1256327E-03 (-0.6054540E-04) number of electron 319.9999990 magnetization augmentation part 24.2856089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 0.9721 1.9527 free energy = -0.499470655331E+03 energy without entropy= -0.499470655331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3924513E-05 (-0.4948743E-04) number of electron 319.9999990 magnetization augmentation part 24.2853428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.2016 1.0003 1.0003 free energy = -0.499470651406E+03 energy without entropy= -0.499470651406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1608678E-05 (-0.1184025E-04) number of electron 319.9999990 magnetization augmentation part 24.2853118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.4284 0.8623 1.0447 1.0447 free energy = -0.499470653015E+03 energy without entropy= -0.499470653015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 419( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5503272E-05 (-0.1106128E-05) number of electron 319.9999990 magnetization augmentation part 24.2853118 magnetization free energy = -0.499470658518E+03 energy without entropy= -0.499470658518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6461 2 -41.6461 3 -44.6570 4 -44.6570 5-100.1095 6 -96.0951 7-100.1095 8 -96.0951 9 -79.8654 10 -75.7504 11 -79.8654 12 -75.7504 13 -80.2219 14 -75.3841 15 -80.2219 16 -75.3841 17 -79.4515 18 -76.1995 19 -79.4515 20 -76.1995 21 -79.7856 22 -76.0101 23 -79.7856 24 -76.0101 25 -78.5579 26 -77.1389 27 -78.5579 28 -77.1389 29 -78.5320 30 -76.6741 31 -78.5320 32 -76.6741 33 -77.5572 34 -77.3305 35 -77.5572 36 -77.3305 37 -80.7961 38 -80.7439 39 -80.7961 40 -80.7439 41 -80.7452 42 -80.6063 43 -80.7452 44 -80.6063 45 -81.6340 46 -79.9162 47 -81.6340 48 -79.9162 49 -42.5117 50 -39.3743 51 -42.5117 52 -39.3743 53 -42.3114 54 -40.6245 55 -42.3114 56 -40.6245 57 -42.3405 58 -39.9108 59 -42.3405 60 -39.9108 61 -42.0907 62 -39.8315 63 -42.0907 64 -39.8315 65 -41.4028 66 -39.6794 67 -41.4028 68 -39.6794 69 -40.0160 70 -41.0679 71 -40.0160 72 -41.0679 73 -43.7747 74 -44.1972 75 -43.7747 76 -44.1972 77 -44.1586 78 -44.1470 79 -44.1586 80 -44.1470 81 -44.0910 82 -44.1035 83 -44.0910 84 -44.1035 85 -43.5015 86 -44.0985 87 -43.5015 88 -44.0985 89 -45.4459 90 -43.3129 91 -45.4459 92 -43.3129 93 -45.4656 94 -43.2540 95 -45.4656 96 -43.2540 E-fermi : -1.7213 XC(G=0): -4.2190 alpha+bet : -3.1374 Fermi energy: -1.7213404555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5574 2.00000 2 -28.5393 2.00000 3 -26.3357 2.00000 4 -26.3248 2.00000 5 -25.7513 2.00000 6 -25.6532 2.00000 7 -25.5611 2.00000 8 -25.4787 2.00000 9 -25.4510 2.00000 10 -25.2140 2.00000 11 -25.1025 2.00000 12 -25.0519 2.00000 13 -24.6470 2.00000 14 -24.6389 2.00000 15 -24.5054 2.00000 16 -24.4836 2.00000 17 -24.4054 2.00000 18 -24.3909 2.00000 19 -24.3596 2.00000 20 -24.3417 2.00000 21 -24.1813 2.00000 22 -24.0798 2.00000 23 -23.3474 2.00000 24 -23.3201 2.00000 25 -23.2361 2.00000 26 -23.2314 2.00000 27 -22.1999 2.00000 28 -22.1989 2.00000 29 -21.8535 2.00000 30 -21.8487 2.00000 31 -21.6740 2.00000 32 -21.5933 2.00000 33 -21.3504 2.00000 34 -21.2427 2.00000 35 -20.4468 2.00000 36 -20.3863 2.00000 37 -20.3515 2.00000 38 -20.3181 2.00000 39 -20.1516 2.00000 40 -20.0807 2.00000 41 -14.8600 2.00000 42 -14.4771 2.00000 43 -14.1826 2.00000 44 -14.1583 2.00000 45 -13.8797 2.00000 46 -13.7617 2.00000 47 -13.5041 2.00000 48 -13.1768 2.00000 49 -12.9800 2.00000 50 -12.8518 2.00000 51 -12.8508 2.00000 52 -12.8448 2.00000 53 -12.6329 2.00000 54 -12.6052 2.00000 55 -12.0597 2.00000 56 -11.8724 2.00000 57 -11.8262 2.00000 58 -11.6817 2.00000 59 -11.6356 2.00000 60 -11.3327 2.00000 61 -11.3082 2.00000 62 -11.2441 2.00000 63 -11.0960 2.00000 64 -10.9631 2.00000 65 -10.8474 2.00000 66 -10.7524 2.00000 67 -10.7513 2.00000 68 -10.7074 2.00000 69 -10.6046 2.00000 70 -10.5239 2.00000 71 -10.4056 2.00000 72 -10.2996 2.00000 73 -10.2172 2.00000 74 -10.0783 2.00000 75 -10.0529 2.00000 76 -10.0516 2.00000 77 -10.0140 2.00000 78 -9.7889 2.00000 79 -9.7673 2.00000 80 -9.7332 2.00000 81 -9.7315 2.00000 82 -9.6524 2.00000 83 -9.6176 2.00000 84 -9.5059 2.00000 85 -9.1845 2.00000 86 -8.8936 2.00000 87 -8.7762 2.00000 88 -8.6883 2.00000 89 -8.5459 2.00000 90 -8.4993 2.00000 91 -8.4855 2.00000 92 -8.3839 2.00000 93 -8.3809 2.00000 94 -8.3205 2.00000 95 -8.2482 2.00000 96 -8.2369 2.00000 97 -8.1334 2.00000 98 -8.1101 2.00000 99 -8.0085 2.00000 100 -7.9882 2.00000 101 -7.9392 2.00000 102 -7.9295 2.00000 103 -7.9202 2.00000 104 -7.8955 2.00000 105 -7.8614 2.00000 106 -7.8459 2.00000 107 -7.7806 2.00000 108 -7.7684 2.00000 109 -7.7467 2.00000 110 -7.5601 2.00000 111 -7.5584 2.00000 112 -7.5216 2.00000 113 -7.5001 2.00000 114 -7.3445 2.00000 115 -7.1945 2.00000 116 -6.9817 2.00000 117 -6.8406 2.00000 118 -6.8168 2.00000 119 -6.8156 2.00000 120 -6.7813 2.00000 121 -6.7254 2.00000 122 -6.6905 2.00000 123 -6.5523 2.00000 124 -6.5348 2.00000 125 -6.3657 2.00000 126 -6.3512 2.00000 127 -6.2683 2.00000 128 -6.2669 2.00000 129 -6.2148 2.00000 130 -6.1043 2.00000 131 -6.0661 2.00000 132 -6.0061 2.00000 133 -5.4216 2.00000 134 -5.3839 2.00000 135 -5.3714 2.00000 136 -5.2597 2.00000 137 -5.1022 2.00000 138 -5.0366 2.00000 139 -4.9064 2.00000 140 -4.7876 2.00000 141 -4.5552 2.00000 142 -4.5297 2.00000 143 -4.4799 2.00000 144 -4.3217 2.00000 145 -4.3082 2.00000 146 -4.2136 2.00000 147 -3.9821 2.00000 148 -3.9581 2.00000 149 -3.8619 2.00000 150 -3.8570 2.00000 151 -3.7600 2.00000 152 -3.7374 2.00000 153 -3.5807 2.00000 154 -3.4665 2.00000 155 -2.5148 2.00000 156 -2.4608 2.00000 157 -2.3103 2.00000 158 -2.2050 2.00000 159 -2.0142 2.00000 160 -1.9919 2.00000 161 -1.4582 0.00000 162 -0.2165 0.00000 163 0.0303 0.00000 164 0.4369 0.00000 165 1.0242 0.00000 166 1.2652 0.00000 167 1.6342 0.00000 168 1.8415 0.00000 169 1.9535 0.00000 170 1.9933 0.00000 171 2.0406 0.00000 172 2.3264 0.00000 173 2.4656 0.00000 174 2.4678 0.00000 175 2.6614 0.00000 176 2.7584 0.00000 177 2.8909 0.00000 178 2.9133 0.00000 179 2.9475 0.00000 180 2.9958 0.00000 181 3.0278 0.00000 182 3.1887 0.00000 183 3.2575 0.00000 184 3.3148 0.00000 185 3.4434 0.00000 186 3.4841 0.00000 187 3.5161 0.00000 188 3.7211 0.00000 189 3.7497 0.00000 190 3.7805 0.00000 191 3.8414 0.00000 192 3.9484 0.00000 193 4.1096 0.00000 194 4.1284 0.00000 195 4.1554 0.00000 196 4.2129 0.00000 197 4.2525 0.00000 198 4.4733 0.00000 199 4.4927 0.00000 200 4.5514 0.00000 201 4.7465 0.00000 202 5.0448 0.00000 203 5.0601 0.00000 204 5.0827 0.00000 205 5.1431 0.00000 206 5.2089 0.00000 207 5.2243 0.00000 208 5.3169 0.00000 209 5.3179 0.00000 210 5.3728 0.00000 211 5.4519 0.00000 212 5.4988 0.00000 213 5.5313 0.00000 214 5.5636 0.00000 215 5.6314 0.00000 216 5.6696 0.00000 217 5.7308 0.00000 218 5.7879 0.00000 219 5.7997 0.00000 220 5.8259 0.00000 221 5.8476 0.00000 222 5.9390 0.00000 223 5.9989 0.00000 224 6.0440 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5508 2.00000 2 -28.5417 2.00000 3 -26.3325 2.00000 4 -26.3270 2.00000 5 -25.7327 2.00000 6 -25.6862 2.00000 7 -25.5370 2.00000 8 -25.4976 2.00000 9 -25.4024 2.00000 10 -25.2852 2.00000 11 -25.0939 2.00000 12 -25.0697 2.00000 13 -24.6942 2.00000 14 -24.6833 2.00000 15 -24.4992 2.00000 16 -24.4883 2.00000 17 -24.4698 2.00000 18 -24.4541 2.00000 19 -24.2404 2.00000 20 -24.2071 2.00000 21 -24.1580 2.00000 22 -24.0800 2.00000 23 -23.3431 2.00000 24 -23.3296 2.00000 25 -23.2334 2.00000 26 -23.2313 2.00000 27 -22.1963 2.00000 28 -22.1955 2.00000 29 -21.8877 2.00000 30 -21.8866 2.00000 31 -21.6261 2.00000 32 -21.5858 2.00000 33 -21.3140 2.00000 34 -21.2631 2.00000 35 -20.4266 2.00000 36 -20.3921 2.00000 37 -20.3568 2.00000 38 -20.3441 2.00000 39 -20.1290 2.00000 40 -20.0937 2.00000 41 -14.8320 2.00000 42 -14.6595 2.00000 43 -14.1768 2.00000 44 -14.1640 2.00000 45 -13.8868 2.00000 46 -13.8131 2.00000 47 -13.3647 2.00000 48 -13.2821 2.00000 49 -13.1080 2.00000 50 -13.0711 2.00000 51 -12.8141 2.00000 52 -12.7888 2.00000 53 -12.5953 2.00000 54 -12.5366 2.00000 55 -11.9872 2.00000 56 -11.9536 2.00000 57 -11.6286 2.00000 58 -11.5507 2.00000 59 -11.5341 2.00000 60 -11.2980 2.00000 61 -11.2759 2.00000 62 -11.2720 2.00000 63 -11.0352 2.00000 64 -10.9564 2.00000 65 -10.8550 2.00000 66 -10.8213 2.00000 67 -10.7833 2.00000 68 -10.6668 2.00000 69 -10.5692 2.00000 70 -10.5060 2.00000 71 -10.3143 2.00000 72 -10.2626 2.00000 73 -10.1403 2.00000 74 -10.1183 2.00000 75 -10.0774 2.00000 76 -10.0287 2.00000 77 -10.0038 2.00000 78 -9.9952 2.00000 79 -9.7451 2.00000 80 -9.7366 2.00000 81 -9.7218 2.00000 82 -9.6197 2.00000 83 -9.5626 2.00000 84 -9.4684 2.00000 85 -9.1499 2.00000 86 -8.9185 2.00000 87 -8.8345 2.00000 88 -8.7209 2.00000 89 -8.5979 2.00000 90 -8.5598 2.00000 91 -8.3930 2.00000 92 -8.3735 2.00000 93 -8.3349 2.00000 94 -8.3140 2.00000 95 -8.2430 2.00000 96 -8.1964 2.00000 97 -8.1492 2.00000 98 -8.1260 2.00000 99 -8.0826 2.00000 100 -8.0515 2.00000 101 -8.0384 2.00000 102 -7.9959 2.00000 103 -7.9697 2.00000 104 -7.8636 2.00000 105 -7.8475 2.00000 106 -7.7967 2.00000 107 -7.7855 2.00000 108 -7.7224 2.00000 109 -7.6763 2.00000 110 -7.5831 2.00000 111 -7.5429 2.00000 112 -7.5425 2.00000 113 -7.4976 2.00000 114 -7.4973 2.00000 115 -7.1238 2.00000 116 -7.0684 2.00000 117 -6.8550 2.00000 118 -6.8526 2.00000 119 -6.7797 2.00000 120 -6.7384 2.00000 121 -6.7317 2.00000 122 -6.7015 2.00000 123 -6.4605 2.00000 124 -6.4599 2.00000 125 -6.3788 2.00000 126 -6.3607 2.00000 127 -6.3141 2.00000 128 -6.2410 2.00000 129 -6.2142 2.00000 130 -6.1946 2.00000 131 -6.1199 2.00000 132 -6.0987 2.00000 133 -5.4551 2.00000 134 -5.4284 2.00000 135 -5.3440 2.00000 136 -5.2686 2.00000 137 -5.0689 2.00000 138 -5.0332 2.00000 139 -4.8774 2.00000 140 -4.8293 2.00000 141 -4.5518 2.00000 142 -4.5434 2.00000 143 -4.4139 2.00000 144 -4.3518 2.00000 145 -4.3176 2.00000 146 -4.2840 2.00000 147 -3.9963 2.00000 148 -3.9911 2.00000 149 -3.8436 2.00000 150 -3.8249 2.00000 151 -3.7616 2.00000 152 -3.7588 2.00000 153 -3.5420 2.00000 154 -3.4847 2.00000 155 -2.4884 2.00000 156 -2.4629 2.00000 157 -2.2810 2.00000 158 -2.2288 2.00000 159 -2.0153 2.00000 160 -2.0046 2.00000 161 -1.1026 0.00000 162 -0.3854 0.00000 163 0.3694 0.00000 164 0.5748 0.00000 165 0.7301 0.00000 166 1.2619 0.00000 167 1.4566 0.00000 168 1.7026 0.00000 169 1.8709 0.00000 170 1.9109 0.00000 171 2.1819 0.00000 172 2.3591 0.00000 173 2.4674 0.00000 174 2.5006 0.00000 175 2.5826 0.00000 176 2.7068 0.00000 177 2.8637 0.00000 178 2.8773 0.00000 179 3.0476 0.00000 180 3.0870 0.00000 181 3.1110 0.00000 182 3.1648 0.00000 183 3.3143 0.00000 184 3.3697 0.00000 185 3.4057 0.00000 186 3.4798 0.00000 187 3.5307 0.00000 188 3.5754 0.00000 189 3.7853 0.00000 190 3.8594 0.00000 191 3.9577 0.00000 192 3.9982 0.00000 193 4.2295 0.00000 194 4.2859 0.00000 195 4.3507 0.00000 196 4.3766 0.00000 197 4.3801 0.00000 198 4.5073 0.00000 199 4.6170 0.00000 200 4.6383 0.00000 201 4.7633 0.00000 202 4.7925 0.00000 203 4.8862 0.00000 204 5.0155 0.00000 205 5.0473 0.00000 206 5.0993 0.00000 207 5.1527 0.00000 208 5.2495 0.00000 209 5.2751 0.00000 210 5.3726 0.00000 211 5.4122 0.00000 212 5.4251 0.00000 213 5.5752 0.00000 214 5.5917 0.00000 215 5.6643 0.00000 216 5.7063 0.00000 217 5.7397 0.00000 218 5.7658 0.00000 219 5.8120 0.00000 220 5.8234 0.00000 221 5.8888 0.00000 222 5.9221 0.00000 223 6.0179 0.00000 224 6.0493 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5484 2.00000 2 -28.5484 2.00000 3 -26.3301 2.00000 4 -26.3301 2.00000 5 -25.6977 2.00000 6 -25.6977 2.00000 7 -25.5755 2.00000 8 -25.5755 2.00000 9 -25.2521 2.00000 10 -25.2521 2.00000 11 -25.1122 2.00000 12 -25.1122 2.00000 13 -24.6412 2.00000 14 -24.6412 2.00000 15 -24.4946 2.00000 16 -24.4946 2.00000 17 -24.3971 2.00000 18 -24.3971 2.00000 19 -24.3518 2.00000 20 -24.3518 2.00000 21 -24.1263 2.00000 22 -24.1263 2.00000 23 -23.3343 2.00000 24 -23.3343 2.00000 25 -23.2337 2.00000 26 -23.2337 2.00000 27 -22.1994 2.00000 28 -22.1994 2.00000 29 -21.8522 2.00000 30 -21.8522 2.00000 31 -21.6321 2.00000 32 -21.6321 2.00000 33 -21.3003 2.00000 34 -21.3003 2.00000 35 -20.4131 2.00000 36 -20.4131 2.00000 37 -20.3339 2.00000 38 -20.3339 2.00000 39 -20.1170 2.00000 40 -20.1170 2.00000 41 -14.7183 2.00000 42 -14.7183 2.00000 43 -14.1693 2.00000 44 -14.1693 2.00000 45 -13.6504 2.00000 46 -13.6504 2.00000 47 -13.4781 2.00000 48 -13.4781 2.00000 49 -12.9351 2.00000 50 -12.9351 2.00000 51 -12.8195 2.00000 52 -12.8195 2.00000 53 -12.6657 2.00000 54 -12.6657 2.00000 55 -11.9267 2.00000 56 -11.9267 2.00000 57 -11.6958 2.00000 58 -11.6958 2.00000 59 -11.5120 2.00000 60 -11.5120 2.00000 61 -11.2986 2.00000 62 -11.2986 2.00000 63 -10.9976 2.00000 64 -10.9976 2.00000 65 -10.8309 2.00000 66 -10.8309 2.00000 67 -10.7738 2.00000 68 -10.7738 2.00000 69 -10.5724 2.00000 70 -10.5724 2.00000 71 -10.3396 2.00000 72 -10.3396 2.00000 73 -10.1260 2.00000 74 -10.1260 2.00000 75 -10.0501 2.00000 76 -10.0501 2.00000 77 -9.8629 2.00000 78 -9.8629 2.00000 79 -9.7626 2.00000 80 -9.7626 2.00000 81 -9.6840 2.00000 82 -9.6840 2.00000 83 -9.5927 2.00000 84 -9.5927 2.00000 85 -9.0131 2.00000 86 -9.0131 2.00000 87 -8.7166 2.00000 88 -8.7166 2.00000 89 -8.5266 2.00000 90 -8.5266 2.00000 91 -8.4726 2.00000 92 -8.4726 2.00000 93 -8.3336 2.00000 94 -8.3336 2.00000 95 -8.2030 2.00000 96 -8.2030 2.00000 97 -8.1496 2.00000 98 -8.1496 2.00000 99 -8.0387 2.00000 100 -8.0387 2.00000 101 -7.9891 2.00000 102 -7.9891 2.00000 103 -7.8728 2.00000 104 -7.8728 2.00000 105 -7.7916 2.00000 106 -7.7916 2.00000 107 -7.7529 2.00000 108 -7.7529 2.00000 109 -7.6215 2.00000 110 -7.6215 2.00000 111 -7.5246 2.00000 112 -7.5246 2.00000 113 -7.4959 2.00000 114 -7.4959 2.00000 115 -7.1352 2.00000 116 -7.1352 2.00000 117 -6.8992 2.00000 118 -6.8992 2.00000 119 -6.7498 2.00000 120 -6.7498 2.00000 121 -6.7191 2.00000 122 -6.7191 2.00000 123 -6.4783 2.00000 124 -6.4783 2.00000 125 -6.3406 2.00000 126 -6.3406 2.00000 127 -6.2460 2.00000 128 -6.2460 2.00000 129 -6.2029 2.00000 130 -6.2029 2.00000 131 -6.0412 2.00000 132 -6.0412 2.00000 133 -5.3815 2.00000 134 -5.3815 2.00000 135 -5.3141 2.00000 136 -5.3141 2.00000 137 -5.0776 2.00000 138 -5.0776 2.00000 139 -4.8390 2.00000 140 -4.8390 2.00000 141 -4.5303 2.00000 142 -4.5303 2.00000 143 -4.3727 2.00000 144 -4.3727 2.00000 145 -4.3136 2.00000 146 -4.3136 2.00000 147 -3.9842 2.00000 148 -3.9842 2.00000 149 -3.8294 2.00000 150 -3.8294 2.00000 151 -3.7786 2.00000 152 -3.7786 2.00000 153 -3.5174 2.00000 154 -3.5174 2.00000 155 -2.4803 2.00000 156 -2.4803 2.00000 157 -2.2572 2.00000 158 -2.2572 2.00000 159 -2.0079 2.00000 160 -2.0079 2.00000 161 -1.0216 0.00000 162 -1.0216 0.00000 163 0.4261 0.00000 164 0.4261 0.00000 165 1.2631 0.00000 166 1.2631 0.00000 167 1.5970 0.00000 168 1.5970 0.00000 169 1.9848 0.00000 170 1.9848 0.00000 171 2.2107 0.00000 172 2.2107 0.00000 173 2.5197 0.00000 174 2.5197 0.00000 175 2.6575 0.00000 176 2.6575 0.00000 177 2.8878 0.00000 178 2.8878 0.00000 179 2.9760 0.00000 180 2.9760 0.00000 181 3.1048 0.00000 182 3.1048 0.00000 183 3.2209 0.00000 184 3.2209 0.00000 185 3.4847 0.00000 186 3.4847 0.00000 187 3.5791 0.00000 188 3.5791 0.00000 189 3.6740 0.00000 190 3.6740 0.00000 191 3.9017 0.00000 192 3.9017 0.00000 193 4.2756 0.00000 194 4.2756 0.00000 195 4.3772 0.00000 196 4.3772 0.00000 197 4.4908 0.00000 198 4.4908 0.00000 199 4.6182 0.00000 200 4.6182 0.00000 201 4.8343 0.00000 202 4.8343 0.00000 203 4.9240 0.00000 204 4.9240 0.00000 205 5.0028 0.00000 206 5.0028 0.00000 207 5.2172 0.00000 208 5.2172 0.00000 209 5.2747 0.00000 210 5.2747 0.00000 211 5.4591 0.00000 212 5.4591 0.00000 213 5.5088 0.00000 214 5.5088 0.00000 215 5.6071 0.00000 216 5.6071 0.00000 217 5.7458 0.00000 218 5.7458 0.00000 219 5.8886 0.00000 220 5.8886 0.00000 221 5.9349 0.00000 222 5.9349 0.00000 223 6.0232 0.00000 224 6.0232 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5463 2.00000 2 -28.5461 2.00000 3 -26.3307 2.00000 4 -26.3284 2.00000 5 -25.6924 2.00000 6 -25.6761 2.00000 7 -25.6029 2.00000 8 -25.5894 2.00000 9 -25.2440 2.00000 10 -25.2330 2.00000 11 -25.1320 2.00000 12 -25.1301 2.00000 13 -24.7009 2.00000 14 -24.6949 2.00000 15 -24.4946 2.00000 16 -24.4929 2.00000 17 -24.4670 2.00000 18 -24.4515 2.00000 19 -24.2284 2.00000 20 -24.2239 2.00000 21 -24.1139 2.00000 22 -24.1113 2.00000 23 -23.3423 2.00000 24 -23.3296 2.00000 25 -23.2329 2.00000 26 -23.2327 2.00000 27 -22.1971 2.00000 28 -22.1949 2.00000 29 -21.8952 2.00000 30 -21.8844 2.00000 31 -21.6169 2.00000 32 -21.5824 2.00000 33 -21.3169 2.00000 34 -21.2673 2.00000 35 -20.4272 2.00000 36 -20.3962 2.00000 37 -20.3498 2.00000 38 -20.3470 2.00000 39 -20.1336 2.00000 40 -20.0886 2.00000 41 -14.7755 2.00000 42 -14.7516 2.00000 43 -14.1758 2.00000 44 -14.1628 2.00000 45 -13.7580 2.00000 46 -13.7569 2.00000 47 -13.4374 2.00000 48 -13.3946 2.00000 49 -13.1118 2.00000 50 -13.0755 2.00000 51 -12.8348 2.00000 52 -12.7940 2.00000 53 -12.5720 2.00000 54 -12.5670 2.00000 55 -11.8827 2.00000 56 -11.8002 2.00000 57 -11.7120 2.00000 58 -11.6876 2.00000 59 -11.4818 2.00000 60 -11.3357 2.00000 61 -11.3317 2.00000 62 -11.1802 2.00000 63 -11.0252 2.00000 64 -10.9580 2.00000 65 -10.8656 2.00000 66 -10.8429 2.00000 67 -10.7986 2.00000 68 -10.6897 2.00000 69 -10.6147 2.00000 70 -10.4319 2.00000 71 -10.2958 2.00000 72 -10.2370 2.00000 73 -10.1211 2.00000 74 -10.1206 2.00000 75 -10.0712 2.00000 76 -10.0166 2.00000 77 -10.0127 2.00000 78 -9.9831 2.00000 79 -9.7212 2.00000 80 -9.7200 2.00000 81 -9.6981 2.00000 82 -9.6746 2.00000 83 -9.5562 2.00000 84 -9.5422 2.00000 85 -9.0961 2.00000 86 -9.0537 2.00000 87 -8.7661 2.00000 88 -8.7584 2.00000 89 -8.6384 2.00000 90 -8.5700 2.00000 91 -8.3935 2.00000 92 -8.3655 2.00000 93 -8.3207 2.00000 94 -8.3049 2.00000 95 -8.2248 2.00000 96 -8.2066 2.00000 97 -8.1429 2.00000 98 -8.1356 2.00000 99 -8.1262 2.00000 100 -8.0830 2.00000 101 -8.0127 2.00000 102 -7.9959 2.00000 103 -7.9023 2.00000 104 -7.8748 2.00000 105 -7.7981 2.00000 106 -7.7900 2.00000 107 -7.6967 2.00000 108 -7.6803 2.00000 109 -7.6524 2.00000 110 -7.6022 2.00000 111 -7.5899 2.00000 112 -7.5179 2.00000 113 -7.4996 2.00000 114 -7.4591 2.00000 115 -7.2223 2.00000 116 -7.0734 2.00000 117 -7.0098 2.00000 118 -6.7917 2.00000 119 -6.7847 2.00000 120 -6.7429 2.00000 121 -6.7288 2.00000 122 -6.6785 2.00000 123 -6.4989 2.00000 124 -6.4088 2.00000 125 -6.3908 2.00000 126 -6.3225 2.00000 127 -6.3140 2.00000 128 -6.2595 2.00000 129 -6.2141 2.00000 130 -6.2140 2.00000 131 -6.1062 2.00000 132 -6.1039 2.00000 133 -5.4840 2.00000 134 -5.3959 2.00000 135 -5.3309 2.00000 136 -5.2498 2.00000 137 -5.0620 2.00000 138 -5.0301 2.00000 139 -4.8914 2.00000 140 -4.8518 2.00000 141 -4.5745 2.00000 142 -4.4779 2.00000 143 -4.4454 2.00000 144 -4.3742 2.00000 145 -4.3000 2.00000 146 -4.2827 2.00000 147 -3.9907 2.00000 148 -3.9850 2.00000 149 -3.8748 2.00000 150 -3.8022 2.00000 151 -3.7750 2.00000 152 -3.7674 2.00000 153 -3.5231 2.00000 154 -3.4879 2.00000 155 -2.4973 2.00000 156 -2.4620 2.00000 157 -2.2933 2.00000 158 -2.2119 2.00000 159 -2.0185 2.00000 160 -1.9969 2.00000 161 -0.7952 0.00000 162 -0.7163 0.00000 163 0.3026 0.00000 164 0.3196 0.00000 165 1.0342 0.00000 166 1.0593 0.00000 167 1.5394 0.00000 168 1.7216 0.00000 169 2.0643 0.00000 170 2.1084 0.00000 171 2.2749 0.00000 172 2.3172 0.00000 173 2.4368 0.00000 174 2.5652 0.00000 175 2.6981 0.00000 176 2.7162 0.00000 177 2.8033 0.00000 178 2.9201 0.00000 179 3.0460 0.00000 180 3.1130 0.00000 181 3.1216 0.00000 182 3.1608 0.00000 183 3.2666 0.00000 184 3.2877 0.00000 185 3.3512 0.00000 186 3.4721 0.00000 187 3.5423 0.00000 188 3.5784 0.00000 189 3.6666 0.00000 190 3.7061 0.00000 191 3.9475 0.00000 192 3.9666 0.00000 193 4.1600 0.00000 194 4.1662 0.00000 195 4.3096 0.00000 196 4.4068 0.00000 197 4.5280 0.00000 198 4.5424 0.00000 199 4.6691 0.00000 200 4.6832 0.00000 201 4.7854 0.00000 202 4.8352 0.00000 203 4.8765 0.00000 204 4.9601 0.00000 205 4.9648 0.00000 206 5.0069 0.00000 207 5.0809 0.00000 208 5.1791 0.00000 209 5.2075 0.00000 210 5.3350 0.00000 211 5.4103 0.00000 212 5.4730 0.00000 213 5.5911 0.00000 214 5.6021 0.00000 215 5.6371 0.00000 216 5.6402 0.00000 217 5.6857 0.00000 218 5.7250 0.00000 219 5.7644 0.00000 220 5.8433 0.00000 221 5.8528 0.00000 222 5.9130 0.00000 223 5.9312 0.00000 224 5.9783 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.023 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.346 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.004 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.015 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.001 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.015 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288848 Edisp (eV): -5.35220 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79602.30902 80040.14655-86563.91312 -385.24900 369.31092 335.58995 Hartree 84388.79202 84721.16449-78786.70341 -206.78794 176.40890 199.01625 E(xc) -1470.80579 -1470.12037 -1473.65185 -0.91821 1.01541 0.90100 Local ************************160988.05524 559.40552 -506.63189 -507.96493 n-local -843.30414 -834.80162 -857.15860 -2.35763 0.61728 0.98185 augment 207.63686 208.35023 219.75973 2.07782 -2.54281 -1.60715 Kinetic 6077.46147 6073.22882 6263.84202 34.15769 -37.69225 -27.41319 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80233 -6.65664 -5.92997 0.11578 -0.07343 -0.01094 ------------------------------------------------------------------------------------- Total 3.45661 0.54480 -2.96130 0.44403 0.41213 -0.50717 in kB 2.98376 0.47028 -2.55620 0.38329 0.35575 -0.43779 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 0.458E+00 0.147E+03 -.300E+01 -.127E+00 -.148E+03 -.795E+00 -.354E+00 0.140E+01 0.113E-04 -.159E-03 -.860E-03 0.377E+01 0.458E+00 0.147E+03 -.300E+01 -.127E+00 -.148E+03 -.795E+00 -.354E+00 0.140E+01 0.113E-04 -.159E-03 -.860E-03 -.153E+01 0.109E+01 -.282E+03 0.132E+01 -.171E+01 0.281E+03 0.216E+00 0.607E+00 0.108E+01 -.350E-03 0.367E-04 -.391E-03 -.153E+01 0.109E+01 -.282E+03 0.132E+01 -.171E+01 0.281E+03 0.216E+00 0.607E+00 0.108E+01 -.350E-03 0.367E-04 -.391E-03 -.595E+01 -.496E+01 -.293E+03 0.487E+01 0.652E+01 0.287E+03 0.106E+01 -.162E+01 0.586E+01 -.262E-03 -.320E-03 0.242E-02 0.322E+01 0.303E+01 0.995E+03 -.442E+01 -.596E+01 -.100E+04 0.115E+01 0.296E+01 0.592E+01 -.146E-02 0.882E-04 -.616E-02 -.595E+01 -.496E+01 -.293E+03 0.487E+01 0.652E+01 0.287E+03 0.106E+01 -.162E+01 0.586E+01 -.262E-03 -.320E-03 0.242E-02 0.322E+01 0.303E+01 0.995E+03 -.442E+01 -.596E+01 -.100E+04 0.115E+01 0.296E+01 0.592E+01 -.146E-02 0.882E-04 -.616E-02 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 0.102E-02 -.324E-02 0.334E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 0.151E-02 0.498E-03 -.627E-02 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 0.102E-02 -.324E-02 0.334E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.251E+02 0.200E+02 0.151E-02 0.498E-03 -.627E-02 -.777E+01 -.851E+02 -.871E+03 0.890E+01 0.954E+02 0.902E+03 -.113E+01 -.103E+02 -.307E+02 -.207E-02 -.796E-03 0.165E-02 -.192E+02 0.236E+03 0.125E+04 0.230E+02 -.278E+03 -.128E+04 -.374E+01 0.425E+02 0.323E+02 0.535E-02 -.294E-02 -.114E-02 -.777E+01 -.851E+02 -.871E+03 0.890E+01 0.954E+02 0.902E+03 -.113E+01 -.103E+02 -.307E+02 -.207E-02 -.796E-03 0.165E-02 -.192E+02 0.236E+03 0.125E+04 0.230E+02 -.278E+03 -.128E+04 -.374E+01 0.425E+02 0.323E+02 0.535E-02 -.294E-02 -.114E-02 -.173E+01 -.208E+03 0.233E+02 0.169E+01 0.249E+03 -.531E+02 0.282E-01 -.415E+02 0.298E+02 -.467E-03 0.103E-02 0.269E-03 0.637E+02 0.998E+02 0.477E+03 -.692E+02 -.113E+03 -.447E+03 0.542E+01 0.134E+02 -.297E+02 0.157E-02 0.464E-03 -.791E-03 -.173E+01 -.208E+03 0.233E+02 0.169E+01 0.249E+03 -.531E+02 0.282E-01 -.415E+02 0.298E+02 -.467E-03 0.103E-02 0.269E-03 0.637E+02 0.998E+02 0.477E+03 -.692E+02 -.113E+03 -.447E+03 0.542E+01 0.134E+02 -.297E+02 0.157E-02 0.464E-03 -.791E-03 0.176E+03 0.140E+03 -.219E+03 -.210E+03 -.166E+03 0.210E+03 0.345E+02 0.261E+02 0.955E+01 -.695E-03 -.670E-03 -.233E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.204E+02 0.715E+01 0.315E-02 -.250E-03 -.216E-02 0.176E+03 0.140E+03 -.219E+03 -.210E+03 -.166E+03 0.210E+03 0.345E+02 0.261E+02 0.955E+01 -.695E-03 -.670E-03 -.233E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.204E+02 0.715E+01 0.315E-02 -.250E-03 -.216E-02 -.110E+02 -.169E+02 0.200E+03 -.149E+01 0.105E+02 -.236E+03 0.124E+02 0.638E+01 0.359E+02 0.332E-02 -.122E-02 0.396E-03 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.403E+02 -.577E+03 -.877E+01 0.113E+02 -.272E+02 0.315E-02 -.252E-02 -.512E-02 -.110E+02 -.169E+02 0.200E+03 -.149E+01 0.105E+02 -.236E+03 0.124E+02 0.638E+01 0.359E+02 0.332E-02 -.122E-02 0.396E-03 0.207E+02 0.289E+02 0.604E+03 -.119E+02 -.403E+02 -.577E+03 -.877E+01 0.113E+02 -.272E+02 0.315E-02 -.252E-02 -.512E-02 -.328E+02 0.415E+02 0.942E+02 0.676E+02 -.541E+02 -.736E+02 -.348E+02 0.126E+02 -.206E+02 0.362E-03 -.550E-02 0.101E-03 0.477E+02 -.548E+02 0.754E+03 -.722E+02 0.636E+02 -.744E+03 0.245E+02 -.880E+01 -.950E+01 0.132E-02 0.712E-03 -.500E-02 -.328E+02 0.415E+02 0.942E+02 0.676E+02 -.541E+02 -.736E+02 -.348E+02 0.126E+02 -.206E+02 0.362E-03 -.550E-02 0.101E-03 0.477E+02 -.548E+02 0.754E+03 -.722E+02 0.636E+02 -.744E+03 0.245E+02 -.880E+01 -.950E+01 0.132E-02 0.712E-03 -.500E-02 0.535E+02 -.294E+02 0.179E+03 -.752E+02 0.402E+02 -.149E+03 0.216E+02 -.108E+02 -.293E+02 0.570E-02 0.718E-03 -.112E-02 -.560E+02 -.122E+02 0.510E+03 0.415E+02 -.814E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.360E-02 0.142E-02 -.116E-02 0.535E+02 -.294E+02 0.179E+03 -.752E+02 0.402E+02 -.149E+03 0.216E+02 -.108E+02 -.293E+02 0.570E-02 0.718E-03 -.112E-02 -.560E+02 -.122E+02 0.510E+03 0.415E+02 -.814E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.360E-02 0.142E-02 -.116E-02 0.129E+01 -.500E+01 -.769E+03 -.190E+02 0.693E+01 0.797E+03 0.178E+02 -.195E+01 -.279E+02 -.387E-02 0.423E-02 0.223E-02 0.370E+02 0.255E+01 -.109E+04 -.576E+02 0.134E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.273E-02 -.380E-02 -.565E-02 0.129E+01 -.500E+01 -.769E+03 -.190E+02 0.693E+01 0.797E+03 0.178E+02 -.195E+01 -.279E+02 -.387E-02 0.423E-02 0.223E-02 0.370E+02 0.255E+01 -.109E+04 -.576E+02 0.134E+02 0.112E+04 0.207E+02 -.159E+02 -.289E+02 -.273E-02 -.380E-02 -.565E-02 0.143E+01 -.837E-01 -.775E+03 0.156E+02 0.297E+01 0.801E+03 -.171E+02 -.288E+01 -.266E+02 -.258E-02 -.460E-03 0.126E-02 -.347E+02 0.918E+01 -.108E+04 0.563E+02 0.873E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.492E-02 0.242E-02 -.232E-02 0.143E+01 -.837E-01 -.775E+03 0.156E+02 0.297E+01 0.801E+03 -.171E+02 -.288E+01 -.266E+02 -.258E-02 -.460E-03 0.126E-02 -.347E+02 0.918E+01 -.108E+04 0.563E+02 0.873E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.492E-02 0.242E-02 -.232E-02 -.400E+02 -.181E+02 -.111E+04 0.715E+02 0.141E+02 0.108E+04 -.314E+02 0.405E+01 0.276E+02 -.983E-02 0.742E-02 -.782E-02 0.389E+01 -.697E+01 -.399E+03 -.252E+01 0.213E+02 0.424E+03 -.137E+01 -.144E+02 -.254E+02 -.214E-02 -.105E-02 0.277E-02 -.400E+02 -.181E+02 -.111E+04 0.715E+02 0.141E+02 0.108E+04 -.314E+02 0.405E+01 0.276E+02 -.983E-02 0.742E-02 -.782E-02 0.389E+01 -.697E+01 -.399E+03 -.252E+01 0.213E+02 0.424E+03 -.137E+01 -.144E+02 -.254E+02 -.214E-02 -.105E-02 0.277E-02 0.130E+02 -.536E+02 -.234E+02 -.152E+02 0.599E+02 0.283E+02 0.217E+01 -.636E+01 -.494E+01 0.142E-03 0.731E-04 0.293E-03 0.211E+01 0.123E+02 0.173E+03 -.371E+00 -.151E+02 -.177E+03 -.175E+01 0.284E+01 0.433E+01 0.932E-04 -.133E-03 -.100E-02 0.130E+02 -.536E+02 -.234E+02 -.152E+02 0.599E+02 0.283E+02 0.217E+01 -.636E+01 -.494E+01 0.142E-03 0.731E-04 0.293E-03 0.211E+01 0.123E+02 0.173E+03 -.371E+00 -.151E+02 -.177E+03 -.175E+01 0.284E+01 0.433E+01 0.932E-04 -.133E-03 -.100E-02 -.481E+02 0.285E+02 -.730E+01 0.542E+02 -.328E+02 0.109E+02 -.603E+01 0.428E+01 -.359E+01 0.617E-04 0.276E-04 0.963E-04 0.416E+02 -.242E+02 0.141E+03 -.470E+02 0.293E+02 -.144E+03 0.539E+01 -.509E+01 0.260E+01 -.540E-04 -.101E-04 -.921E-03 -.481E+02 0.285E+02 -.730E+01 0.542E+02 -.328E+02 0.109E+02 -.603E+01 0.428E+01 -.359E+01 0.617E-04 0.276E-04 0.963E-04 0.416E+02 -.242E+02 0.141E+03 -.470E+02 0.293E+02 -.144E+03 0.539E+01 -.509E+01 0.260E+01 -.540E-04 -.101E-04 -.921E-03 0.567E+02 0.477E+02 0.642E+02 -.626E+02 -.524E+02 -.677E+02 0.591E+01 0.466E+01 0.354E+01 0.430E-04 -.240E-03 -.225E-04 -.359E+02 -.233E+02 0.113E+03 0.422E+02 0.271E+02 -.112E+03 -.622E+01 -.378E+01 -.558E+00 -.148E-03 -.730E-04 -.787E-03 0.567E+02 0.477E+02 0.642E+02 -.626E+02 -.524E+02 -.677E+02 0.591E+01 0.466E+01 0.354E+01 0.430E-04 -.240E-03 -.225E-04 -.359E+02 -.233E+02 0.113E+03 0.422E+02 0.271E+02 -.112E+03 -.622E+01 -.378E+01 -.558E+00 -.148E-03 -.730E-04 -.787E-03 0.255E+02 -.608E+02 0.196E+02 -.283E+02 0.684E+02 -.199E+02 0.278E+01 -.757E+01 0.287E+00 -.158E-03 0.114E-03 0.817E-04 -.107E+02 0.249E+02 0.191E+03 0.115E+02 -.306E+02 -.196E+03 -.806E+00 0.570E+01 0.463E+01 0.373E-05 0.153E-03 -.861E-03 0.255E+02 -.608E+02 0.196E+02 -.283E+02 0.684E+02 -.199E+02 0.278E+01 -.757E+01 0.287E+00 -.158E-03 0.114E-03 0.817E-04 -.107E+02 0.249E+02 0.191E+03 0.115E+02 -.306E+02 -.196E+03 -.806E+00 0.570E+01 0.463E+01 0.373E-05 0.153E-03 -.861E-03 -.698E+02 -.158E+02 0.698E+02 0.773E+02 0.167E+02 -.724E+02 -.750E+01 -.865E+00 0.265E+01 -.241E-03 0.782E-04 -.154E-03 -.824E+00 -.310E+01 0.159E+03 -.229E+01 0.364E+01 -.164E+03 0.314E+01 -.534E+00 0.453E+01 -.820E-04 0.116E-03 -.919E-03 -.698E+02 -.158E+02 0.698E+02 0.773E+02 0.167E+02 -.724E+02 -.750E+01 -.865E+00 0.265E+01 -.241E-03 0.782E-04 -.154E-03 -.824E+00 -.310E+01 0.159E+03 -.229E+01 0.364E+01 -.164E+03 0.314E+01 -.534E+00 0.453E+01 -.820E-04 0.116E-03 -.919E-03 0.287E+02 0.270E+02 0.813E+02 -.308E+02 -.309E+02 -.850E+02 0.209E+01 0.388E+01 0.372E+01 0.685E-04 0.145E-04 -.470E-03 -.609E+02 -.338E+02 0.113E+03 0.677E+02 0.377E+02 -.115E+03 -.689E+01 -.383E+01 0.165E+01 0.102E-03 0.814E-04 -.514E-03 0.287E+02 0.270E+02 0.813E+02 -.308E+02 -.309E+02 -.850E+02 0.209E+01 0.388E+01 0.372E+01 0.685E-04 0.145E-04 -.470E-03 -.609E+02 -.338E+02 0.113E+03 0.677E+02 0.377E+02 -.115E+03 -.689E+01 -.383E+01 0.165E+01 0.102E-03 0.814E-04 -.514E-03 0.217E+01 -.204E+02 -.422E+02 -.328E+01 0.247E+02 0.365E+02 0.112E+01 -.424E+01 0.566E+01 -.172E-03 0.274E-03 0.274E-03 0.177E+02 0.613E+02 -.145E+03 -.181E+02 -.684E+02 0.142E+03 0.413E+00 0.710E+01 0.274E+01 0.263E-04 -.796E-04 -.255E-03 0.217E+01 -.204E+02 -.422E+02 -.328E+01 0.247E+02 0.365E+02 0.112E+01 -.424E+01 0.566E+01 -.172E-03 0.274E-03 0.274E-03 0.177E+02 0.613E+02 -.145E+03 -.181E+02 -.684E+02 0.142E+03 0.413E+00 0.710E+01 0.274E+01 0.263E-04 -.796E-04 -.255E-03 -.488E+02 0.144E+02 -.107E+03 0.550E+02 -.185E+02 0.106E+03 -.617E+01 0.403E+01 0.135E+01 0.314E-03 -.105E-03 0.330E-04 -.503E+02 -.204E+02 -.150E+03 0.567E+02 0.229E+02 0.147E+03 -.633E+01 -.247E+01 0.309E+01 0.205E-03 -.231E-03 -.414E-03 -.488E+02 0.144E+02 -.107E+03 0.550E+02 -.185E+02 0.106E+03 -.617E+01 0.403E+01 0.135E+01 0.314E-03 -.105E-03 0.330E-04 -.503E+02 -.204E+02 -.150E+03 0.567E+02 0.229E+02 0.147E+03 -.633E+01 -.247E+01 0.309E+01 0.205E-03 -.231E-03 -.414E-03 0.476E+02 0.156E+02 -.106E+03 -.537E+02 -.197E+02 0.105E+03 0.602E+01 0.405E+01 0.142E+01 0.165E-03 0.645E-04 0.252E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.228E+01 0.322E+01 0.109E-03 -.282E-04 -.566E-04 0.476E+02 0.156E+02 -.106E+03 -.537E+02 -.197E+02 0.105E+03 0.602E+01 0.405E+01 0.142E+01 0.165E-03 0.645E-04 0.252E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.228E+01 0.322E+01 0.109E-03 -.282E-04 -.566E-04 -.274E+01 -.141E+02 -.449E+02 0.383E+01 0.179E+02 0.395E+02 -.111E+01 -.379E+01 0.533E+01 -.825E-04 -.120E-03 0.384E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.751E+01 0.203E+01 -.265E-03 0.151E-03 -.342E-03 -.274E+01 -.141E+02 -.449E+02 0.383E+01 0.179E+02 0.395E+02 -.111E+01 -.379E+01 0.533E+01 -.825E-04 -.120E-03 0.384E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.751E+01 0.203E+01 -.265E-03 0.151E-03 -.342E-03 0.469E+02 -.667E+02 -.198E+03 -.518E+02 0.736E+02 0.199E+03 0.489E+01 -.680E+01 -.671E+00 -.657E-04 -.249E-03 -.983E-03 0.389E+02 0.105E+02 -.315E+01 -.456E+02 -.121E+02 -.979E+00 0.666E+01 0.152E+01 0.410E+01 -.209E-04 -.662E-05 0.464E-03 0.469E+02 -.667E+02 -.198E+03 -.518E+02 0.736E+02 0.199E+03 0.489E+01 -.680E+01 -.671E+00 -.657E-04 -.249E-03 -.983E-03 0.389E+02 0.105E+02 -.315E+01 -.456E+02 -.121E+02 -.979E+00 0.666E+01 0.152E+01 0.410E+01 -.209E-04 -.662E-05 0.464E-03 0.139E+02 0.485E+02 -.249E+03 -.153E+02 -.537E+02 0.256E+03 0.141E+01 0.523E+01 -.649E+01 -.389E-03 0.573E-04 -.750E-03 -.334E+02 0.206E+02 -.501E+01 0.397E+02 -.232E+02 0.100E+01 -.631E+01 0.256E+01 0.398E+01 -.471E-04 -.849E-04 0.382E-03 0.139E+02 0.485E+02 -.249E+03 -.153E+02 -.537E+02 0.256E+03 0.141E+01 0.523E+01 -.649E+01 -.389E-03 0.573E-04 -.750E-03 -.334E+02 0.206E+02 -.501E+01 0.397E+02 -.232E+02 0.100E+01 -.631E+01 0.256E+01 0.398E+01 -.471E-04 -.849E-04 0.382E-03 ----------------------------------------------------------------------------------------------- 0.758E+01 0.221E+02 0.157E+03 -.931E-12 -.401E-12 -.152E-11 -.758E+01 -.221E+02 -.157E+03 -.343E-02 -.809E-02 -.759E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13200 -0.16518 15.15211 -0.014205 -0.012969 0.001722 3.47324 4.78512 15.15211 -0.014205 -0.012969 0.001722 6.87682 9.14520 21.21877 0.001003 -0.018453 -0.006380 3.27159 4.19490 21.21877 0.001003 -0.018453 -0.006380 3.20643 8.19866 19.00665 -0.009609 -0.070020 -0.036504 3.93462 1.49126 12.66904 -0.052303 0.038652 0.070203 6.81167 3.24836 19.00665 -0.009609 -0.070020 -0.036504 0.32938 6.44155 12.66904 -0.052303 0.038652 0.070203 0.83971 2.44478 18.80565 -0.017023 0.018457 0.001293 6.44047 7.36417 12.31177 0.026955 -0.010565 0.013621 4.44494 7.39507 18.80565 -0.017023 0.018457 0.001293 2.83523 2.41388 12.31177 0.026955 -0.010565 0.013621 3.25827 8.72061 20.48880 -0.008059 0.002849 0.013676 4.04228 0.31832 11.83663 0.022267 -0.025332 -0.020746 6.86351 3.77032 20.48880 -0.008059 0.002849 0.013676 0.43705 5.26862 11.83663 0.022267 -0.025332 -0.020746 3.12681 9.36758 18.15981 0.000455 -0.000620 0.003206 3.66622 0.99571 14.14206 -0.000523 0.013834 -0.034056 6.73204 4.41728 18.15981 0.000455 -0.000620 0.003206 0.06099 5.94601 14.14206 -0.000523 0.013834 -0.034056 2.03131 7.30166 18.89709 0.027502 0.029604 0.012184 5.22882 2.27165 12.75203 -0.012596 -0.016180 -0.015346 5.63655 2.35136 18.89709 0.027502 0.029604 0.012184 1.62359 7.22194 12.75203 -0.012596 -0.016180 -0.015346 1.18930 0.62895 16.57622 -0.005492 0.012593 0.009028 5.51610 8.74425 14.21230 0.033072 -0.038666 -0.059829 4.79453 5.57924 16.57622 -0.005492 0.012593 0.009028 1.91087 3.79396 14.21230 0.033072 -0.038666 -0.059829 1.91362 5.06554 16.65381 -0.000150 -0.022427 0.001451 4.95413 4.64048 13.85480 0.000154 0.016201 0.007829 5.51885 0.11525 16.65381 -0.000150 -0.022427 0.001451 1.34889 9.59077 13.85480 0.000154 0.016201 0.007829 0.60397 7.73900 15.89207 -0.021086 0.009492 0.031587 6.76082 1.87208 14.71450 0.018549 0.013509 -0.018393 4.20921 2.78870 15.89207 -0.021086 0.009492 0.031587 3.15558 6.82238 14.71450 0.018549 0.013509 -0.018393 1.21129 0.58552 20.67162 0.019619 -0.027053 0.008483 1.17018 7.85709 21.97787 -0.006374 0.029184 0.015585 4.81652 5.53582 20.67162 0.019619 -0.027053 0.008483 4.77541 2.90679 21.97787 -0.006374 0.029184 0.015585 1.69677 5.50937 20.71047 -0.027945 -0.010442 -0.053944 1.77235 2.92557 21.97288 0.032369 0.020010 0.027559 5.30200 0.55907 20.71047 -0.027945 -0.010442 -0.053944 5.37759 7.87586 21.97288 0.032369 0.020010 0.027559 3.28185 5.17502 23.12335 0.002897 0.011113 -0.004771 3.25891 3.39525 19.38286 -0.002096 0.002356 -0.006361 6.88708 0.22473 23.12335 0.002897 0.011113 -0.004771 6.86414 8.34555 19.38286 -0.002096 0.002356 -0.006361 0.94788 1.36192 17.16983 0.016944 -0.011032 -0.001535 5.86110 8.20087 13.38281 -0.006762 0.014785 0.041654 4.55312 6.31222 17.16983 0.016944 -0.011032 -0.001535 2.25587 3.25058 13.38281 -0.006762 0.014785 0.041654 1.90173 0.13176 17.02443 0.000506 0.003742 0.001599 4.84400 9.38824 13.87732 -0.004385 0.000780 -0.003670 5.50697 5.08205 17.02443 0.000506 0.003742 0.001599 1.23877 4.43795 13.87732 -0.004385 0.000780 -0.003670 1.20693 4.53447 16.23736 0.003217 0.011832 -0.007932 5.81329 5.14658 13.92487 0.017045 0.013074 0.004308 4.81217 9.48476 16.23736 0.003217 0.011832 -0.007932 2.20806 0.19628 13.92487 0.017045 0.013074 0.004308 1.55971 5.98292 16.60780 -0.009721 0.016133 -0.001615 5.07796 3.86312 13.23910 -0.002907 -0.028273 -0.014100 5.16495 1.03263 16.60780 -0.009721 0.016133 -0.001615 1.47273 8.81341 13.23910 -0.002907 -0.028273 -0.014100 1.52681 7.84147 15.56186 0.026834 0.006035 -0.008155 6.16751 1.98534 13.85909 0.004398 -0.001178 0.015037 5.13205 2.89117 15.56186 0.026834 0.006035 -0.008155 2.56227 6.93563 13.85909 0.004398 -0.001178 0.015037 0.25736 7.03756 15.20038 -0.006315 -0.005452 -0.009276 0.38948 2.34036 14.50355 -0.005536 -0.001681 0.005441 3.86259 2.08726 15.20038 -0.006315 -0.005452 -0.009276 3.99471 7.29065 14.50355 -0.005536 -0.001681 0.005441 1.06241 1.17835 19.87086 -0.007162 0.009792 -0.006428 1.12493 6.93506 21.60826 -0.002471 -0.024484 -0.014833 4.66765 6.12865 19.87086 -0.007162 0.009792 -0.006428 4.73016 1.98476 21.60826 -0.002471 -0.024484 -0.014833 2.02915 0.04915 20.47903 -0.010867 0.010023 -0.003861 2.01388 8.17787 21.55094 0.001278 0.010033 -0.008141 5.63438 4.99944 20.47903 -0.010867 0.010023 -0.003861 5.61912 3.22758 21.55094 0.001278 0.010033 -0.008141 0.88625 4.96118 20.50774 0.022971 0.016476 0.009200 0.92535 3.21563 21.53961 -0.025178 0.022995 -0.010568 4.49149 0.01089 20.50774 0.022971 0.016476 0.009200 4.53058 8.16592 21.53961 -0.025178 0.022995 -0.010568 1.85904 6.09547 19.89131 0.000150 -0.014895 0.032576 1.79039 1.97334 21.70023 -0.002779 -0.016211 0.000386 5.46427 1.14518 19.89131 0.000150 -0.014895 0.032576 5.39563 6.92363 21.70023 -0.002779 -0.016211 0.000386 2.70048 5.95066 23.22085 -0.009624 0.003612 0.004480 2.43931 3.19951 18.87165 0.000449 0.000394 0.007438 6.30572 1.00037 23.22085 -0.009624 0.003612 0.004480 6.04454 8.14980 18.87165 0.000449 0.000394 0.007438 -0.50796 -0.36075 23.87767 -0.015841 -0.000235 -0.003815 0.43950 8.02043 18.88081 0.008374 -0.001393 0.010714 3.09728 4.58955 23.87767 -0.015841 -0.000235 -0.003815 4.04473 3.07013 18.88081 0.008374 -0.001393 0.010714 ----------------------------------------------------------------------------------- total drift: 0.000162 -0.001462 0.001471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8228545222 eV energy without entropy= -504.8228545222 energy(sigma->0) = -504.82285452 d Force = 0.5729380E-03[ 0.473E-04, 0.110E-02] d Energy = 0.5775498E-03-0.461E-05 d Force =-0.2089580E+02[-0.209E+02,-0.209E+02] d Ewald =-0.2089580E+02-0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2118322E-02 (-0.1150922E+00) number of electron 319.9999988 magnetization augmentation part 24.2842111 magnetization free energy = -0.499468534693E+03 energy without entropy= -0.499468534693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2302628E-02 (-0.2451746E-02) number of electron 319.9999988 magnetization augmentation part 24.2840595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 1.0244 free energy = -0.499470837321E+03 energy without entropy= -0.499470837321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1039620E-03 (-0.4972906E-04) number of electron 319.9999988 magnetization augmentation part 24.2846563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 0.9918 1.9930 free energy = -0.499470733359E+03 energy without entropy= -0.499470733359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2356464E-05 (-0.3866854E-04) number of electron 319.9999988 magnetization augmentation part 24.2847334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.1569 0.9469 0.9469 free energy = -0.499470731003E+03 energy without entropy= -0.499470731003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 420( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7803974E-06 (-0.7987080E-05) number of electron 319.9999988 magnetization augmentation part 24.2847334 magnetization free energy = -0.499470731783E+03 energy without entropy= -0.499470731783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6511 2 -41.6511 3 -44.6589 4 -44.6589 5-100.1127 6 -96.0942 7-100.1127 8 -96.0942 9 -79.8723 10 -75.7577 11 -79.8723 12 -75.7577 13 -80.2235 14 -75.3740 15 -80.2235 16 -75.3740 17 -79.4494 18 -76.2061 19 -79.4494 20 -76.2061 21 -79.7926 22 -76.0039 23 -79.7926 24 -76.0039 25 -78.5596 26 -77.1483 27 -78.5596 28 -77.1483 29 -78.5374 30 -76.6763 31 -78.5374 32 -76.6763 33 -77.5616 34 -77.3342 35 -77.5616 36 -77.3342 37 -80.7967 38 -80.7424 39 -80.7967 40 -80.7424 41 -80.7525 42 -80.6076 43 -80.7525 44 -80.6076 45 -81.6335 46 -79.9214 47 -81.6335 48 -79.9214 49 -42.5163 50 -39.3951 51 -42.5163 52 -39.3951 53 -42.3118 54 -40.6350 55 -42.3118 56 -40.6350 57 -42.3440 58 -39.9138 59 -42.3440 60 -39.9138 61 -42.0837 62 -39.8307 63 -42.0837 64 -39.8307 65 -41.4024 66 -39.6870 67 -41.4024 68 -39.6870 69 -40.0189 70 -41.0765 71 -40.0189 72 -41.0765 73 -43.7674 74 -44.1906 75 -43.7674 76 -44.1906 77 -44.1613 78 -44.1442 79 -44.1613 80 -44.1442 81 -44.1003 82 -44.0982 83 -44.1003 84 -44.0982 85 -43.5122 86 -44.0933 87 -43.5122 88 -44.0933 89 -45.4440 90 -43.3199 91 -45.4440 92 -43.3199 93 -45.4621 94 -43.2594 95 -45.4621 96 -43.2594 E-fermi : -1.7253 XC(G=0): -4.2304 alpha+bet : -3.1374 Fermi energy: -1.7253382196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5599 2.00000 2 -28.5417 2.00000 3 -26.3341 2.00000 4 -26.3231 2.00000 5 -25.7511 2.00000 6 -25.6535 2.00000 7 -25.5613 2.00000 8 -25.4782 2.00000 9 -25.4512 2.00000 10 -25.2146 2.00000 11 -25.1028 2.00000 12 -25.0520 2.00000 13 -24.6505 2.00000 14 -24.6419 2.00000 15 -24.5070 2.00000 16 -24.4851 2.00000 17 -24.4133 2.00000 18 -24.3949 2.00000 19 -24.3633 2.00000 20 -24.3465 2.00000 21 -24.1801 2.00000 22 -24.0813 2.00000 23 -23.3485 2.00000 24 -23.3212 2.00000 25 -23.2371 2.00000 26 -23.2323 2.00000 27 -22.2024 2.00000 28 -22.2014 2.00000 29 -21.8601 2.00000 30 -21.8554 2.00000 31 -21.6879 2.00000 32 -21.6069 2.00000 33 -21.3520 2.00000 34 -21.2443 2.00000 35 -20.4459 2.00000 36 -20.3784 2.00000 37 -20.3509 2.00000 38 -20.3210 2.00000 39 -20.1557 2.00000 40 -20.0879 2.00000 41 -14.8634 2.00000 42 -14.4800 2.00000 43 -14.1815 2.00000 44 -14.1571 2.00000 45 -13.8834 2.00000 46 -13.7636 2.00000 47 -13.5060 2.00000 48 -13.1748 2.00000 49 -12.9782 2.00000 50 -12.8541 2.00000 51 -12.8520 2.00000 52 -12.8483 2.00000 53 -12.6329 2.00000 54 -12.6039 2.00000 55 -12.0618 2.00000 56 -11.8759 2.00000 57 -11.8281 2.00000 58 -11.6852 2.00000 59 -11.6396 2.00000 60 -11.3328 2.00000 61 -11.3077 2.00000 62 -11.2479 2.00000 63 -11.0980 2.00000 64 -10.9633 2.00000 65 -10.8483 2.00000 66 -10.7542 2.00000 67 -10.7530 2.00000 68 -10.7105 2.00000 69 -10.6073 2.00000 70 -10.5279 2.00000 71 -10.4073 2.00000 72 -10.3039 2.00000 73 -10.2184 2.00000 74 -10.0835 2.00000 75 -10.0553 2.00000 76 -10.0542 2.00000 77 -10.0197 2.00000 78 -9.7927 2.00000 79 -9.7704 2.00000 80 -9.7426 2.00000 81 -9.7398 2.00000 82 -9.6558 2.00000 83 -9.6242 2.00000 84 -9.5058 2.00000 85 -9.1886 2.00000 86 -8.8978 2.00000 87 -8.7802 2.00000 88 -8.6903 2.00000 89 -8.5481 2.00000 90 -8.5023 2.00000 91 -8.4866 2.00000 92 -8.3850 2.00000 93 -8.3826 2.00000 94 -8.3225 2.00000 95 -8.2505 2.00000 96 -8.2403 2.00000 97 -8.1357 2.00000 98 -8.1122 2.00000 99 -8.0115 2.00000 100 -7.9908 2.00000 101 -7.9411 2.00000 102 -7.9312 2.00000 103 -7.9233 2.00000 104 -7.8967 2.00000 105 -7.8649 2.00000 106 -7.8494 2.00000 107 -7.7831 2.00000 108 -7.7720 2.00000 109 -7.7495 2.00000 110 -7.5635 2.00000 111 -7.5599 2.00000 112 -7.5262 2.00000 113 -7.5016 2.00000 114 -7.3471 2.00000 115 -7.1985 2.00000 116 -6.9859 2.00000 117 -6.8429 2.00000 118 -6.8190 2.00000 119 -6.8161 2.00000 120 -6.7854 2.00000 121 -6.7290 2.00000 122 -6.6946 2.00000 123 -6.5559 2.00000 124 -6.5375 2.00000 125 -6.3703 2.00000 126 -6.3545 2.00000 127 -6.2730 2.00000 128 -6.2680 2.00000 129 -6.2169 2.00000 130 -6.1079 2.00000 131 -6.0691 2.00000 132 -6.0095 2.00000 133 -5.4254 2.00000 134 -5.3876 2.00000 135 -5.3741 2.00000 136 -5.2637 2.00000 137 -5.1062 2.00000 138 -5.0411 2.00000 139 -4.9106 2.00000 140 -4.7921 2.00000 141 -4.5612 2.00000 142 -4.5348 2.00000 143 -4.4846 2.00000 144 -4.3253 2.00000 145 -4.3106 2.00000 146 -4.2191 2.00000 147 -3.9807 2.00000 148 -3.9588 2.00000 149 -3.8648 2.00000 150 -3.8549 2.00000 151 -3.7579 2.00000 152 -3.7389 2.00000 153 -3.5811 2.00000 154 -3.4691 2.00000 155 -2.5163 2.00000 156 -2.4629 2.00000 157 -2.3066 2.00000 158 -2.2028 2.00000 159 -2.0103 2.00000 160 -1.9884 2.00000 161 -1.4575 0.00000 162 -0.2149 0.00000 163 0.0304 0.00000 164 0.4386 0.00000 165 1.0241 0.00000 166 1.2647 0.00000 167 1.6363 0.00000 168 1.8411 0.00000 169 1.9521 0.00000 170 1.9907 0.00000 171 2.0419 0.00000 172 2.3243 0.00000 173 2.4597 0.00000 174 2.4663 0.00000 175 2.6564 0.00000 176 2.7531 0.00000 177 2.8884 0.00000 178 2.9105 0.00000 179 2.9435 0.00000 180 2.9916 0.00000 181 3.0241 0.00000 182 3.1799 0.00000 183 3.2566 0.00000 184 3.3134 0.00000 185 3.4389 0.00000 186 3.4743 0.00000 187 3.5174 0.00000 188 3.7048 0.00000 189 3.7474 0.00000 190 3.7778 0.00000 191 3.8413 0.00000 192 3.9472 0.00000 193 4.1057 0.00000 194 4.1188 0.00000 195 4.1548 0.00000 196 4.2074 0.00000 197 4.2469 0.00000 198 4.4545 0.00000 199 4.4798 0.00000 200 4.5498 0.00000 201 4.7422 0.00000 202 5.0465 0.00000 203 5.0518 0.00000 204 5.0680 0.00000 205 5.1400 0.00000 206 5.2050 0.00000 207 5.2061 0.00000 208 5.3108 0.00000 209 5.3162 0.00000 210 5.3712 0.00000 211 5.4427 0.00000 212 5.4950 0.00000 213 5.5114 0.00000 214 5.5561 0.00000 215 5.6223 0.00000 216 5.6605 0.00000 217 5.7230 0.00000 218 5.7825 0.00000 219 5.7933 0.00000 220 5.8192 0.00000 221 5.8404 0.00000 222 5.9349 0.00000 223 5.9771 0.00000 224 6.0390 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5533 2.00000 2 -28.5442 2.00000 3 -26.3309 2.00000 4 -26.3253 2.00000 5 -25.7327 2.00000 6 -25.6865 2.00000 7 -25.5367 2.00000 8 -25.4971 2.00000 9 -25.4029 2.00000 10 -25.2859 2.00000 11 -25.0943 2.00000 12 -25.0699 2.00000 13 -24.7003 2.00000 14 -24.6887 2.00000 15 -24.5007 2.00000 16 -24.4897 2.00000 17 -24.4701 2.00000 18 -24.4545 2.00000 19 -24.2450 2.00000 20 -24.2143 2.00000 21 -24.1578 2.00000 22 -24.0828 2.00000 23 -23.3443 2.00000 24 -23.3308 2.00000 25 -23.2342 2.00000 26 -23.2321 2.00000 27 -22.1988 2.00000 28 -22.1980 2.00000 29 -21.8953 2.00000 30 -21.8940 2.00000 31 -21.6388 2.00000 32 -21.5986 2.00000 33 -21.3157 2.00000 34 -21.2648 2.00000 35 -20.4269 2.00000 36 -20.3886 2.00000 37 -20.3536 2.00000 38 -20.3432 2.00000 39 -20.1345 2.00000 40 -20.1006 2.00000 41 -14.8353 2.00000 42 -14.6627 2.00000 43 -14.1757 2.00000 44 -14.1628 2.00000 45 -13.8893 2.00000 46 -13.8151 2.00000 47 -13.3665 2.00000 48 -13.2833 2.00000 49 -13.1094 2.00000 50 -13.0719 2.00000 51 -12.8129 2.00000 52 -12.7889 2.00000 53 -12.5950 2.00000 54 -12.5364 2.00000 55 -11.9899 2.00000 56 -11.9566 2.00000 57 -11.6316 2.00000 58 -11.5533 2.00000 59 -11.5369 2.00000 60 -11.3007 2.00000 61 -11.2783 2.00000 62 -11.2725 2.00000 63 -11.0370 2.00000 64 -10.9565 2.00000 65 -10.8562 2.00000 66 -10.8230 2.00000 67 -10.7851 2.00000 68 -10.6699 2.00000 69 -10.5717 2.00000 70 -10.5089 2.00000 71 -10.3165 2.00000 72 -10.2665 2.00000 73 -10.1427 2.00000 74 -10.1203 2.00000 75 -10.0802 2.00000 76 -10.0349 2.00000 77 -10.0101 2.00000 78 -9.9972 2.00000 79 -9.7525 2.00000 80 -9.7468 2.00000 81 -9.7263 2.00000 82 -9.6232 2.00000 83 -9.5671 2.00000 84 -9.4701 2.00000 85 -9.1534 2.00000 86 -8.9219 2.00000 87 -8.8381 2.00000 88 -8.7232 2.00000 89 -8.6003 2.00000 90 -8.5626 2.00000 91 -8.3943 2.00000 92 -8.3757 2.00000 93 -8.3372 2.00000 94 -8.3161 2.00000 95 -8.2453 2.00000 96 -8.1993 2.00000 97 -8.1517 2.00000 98 -8.1286 2.00000 99 -8.0853 2.00000 100 -8.0543 2.00000 101 -8.0404 2.00000 102 -7.9986 2.00000 103 -7.9721 2.00000 104 -7.8659 2.00000 105 -7.8503 2.00000 106 -7.7989 2.00000 107 -7.7886 2.00000 108 -7.7248 2.00000 109 -7.6791 2.00000 110 -7.5858 2.00000 111 -7.5454 2.00000 112 -7.5452 2.00000 113 -7.5010 2.00000 114 -7.5005 2.00000 115 -7.1275 2.00000 116 -7.0719 2.00000 117 -6.8567 2.00000 118 -6.8543 2.00000 119 -6.7823 2.00000 120 -6.7420 2.00000 121 -6.7357 2.00000 122 -6.7051 2.00000 123 -6.4637 2.00000 124 -6.4637 2.00000 125 -6.3838 2.00000 126 -6.3658 2.00000 127 -6.3175 2.00000 128 -6.2422 2.00000 129 -6.2157 2.00000 130 -6.1979 2.00000 131 -6.1224 2.00000 132 -6.1014 2.00000 133 -5.4594 2.00000 134 -5.4326 2.00000 135 -5.3470 2.00000 136 -5.2723 2.00000 137 -5.0731 2.00000 138 -5.0378 2.00000 139 -4.8814 2.00000 140 -4.8340 2.00000 141 -4.5572 2.00000 142 -4.5484 2.00000 143 -4.4188 2.00000 144 -4.3543 2.00000 145 -4.3203 2.00000 146 -4.2893 2.00000 147 -3.9963 2.00000 148 -3.9903 2.00000 149 -3.8455 2.00000 150 -3.8242 2.00000 151 -3.7601 2.00000 152 -3.7591 2.00000 153 -3.5433 2.00000 154 -3.4869 2.00000 155 -2.4901 2.00000 156 -2.4650 2.00000 157 -2.2778 2.00000 158 -2.2264 2.00000 159 -2.0114 2.00000 160 -2.0008 2.00000 161 -1.1015 0.00000 162 -0.3839 0.00000 163 0.3690 0.00000 164 0.5773 0.00000 165 0.7298 0.00000 166 1.2635 0.00000 167 1.4559 0.00000 168 1.7019 0.00000 169 1.8707 0.00000 170 1.9115 0.00000 171 2.1796 0.00000 172 2.3549 0.00000 173 2.4649 0.00000 174 2.4982 0.00000 175 2.5823 0.00000 176 2.7031 0.00000 177 2.8635 0.00000 178 2.8732 0.00000 179 3.0436 0.00000 180 3.0832 0.00000 181 3.1061 0.00000 182 3.1607 0.00000 183 3.3127 0.00000 184 3.3657 0.00000 185 3.4056 0.00000 186 3.4708 0.00000 187 3.5278 0.00000 188 3.5690 0.00000 189 3.7817 0.00000 190 3.8536 0.00000 191 3.9548 0.00000 192 3.9929 0.00000 193 4.2258 0.00000 194 4.2748 0.00000 195 4.3366 0.00000 196 4.3655 0.00000 197 4.3733 0.00000 198 4.5020 0.00000 199 4.6064 0.00000 200 4.6352 0.00000 201 4.7589 0.00000 202 4.7863 0.00000 203 4.8773 0.00000 204 5.0077 0.00000 205 5.0441 0.00000 206 5.0920 0.00000 207 5.1290 0.00000 208 5.2462 0.00000 209 5.2594 0.00000 210 5.3590 0.00000 211 5.4100 0.00000 212 5.4146 0.00000 213 5.5677 0.00000 214 5.5826 0.00000 215 5.6570 0.00000 216 5.6831 0.00000 217 5.7297 0.00000 218 5.7595 0.00000 219 5.8042 0.00000 220 5.8142 0.00000 221 5.8766 0.00000 222 5.9137 0.00000 223 6.0150 0.00000 224 6.0449 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5509 2.00000 2 -28.5509 2.00000 3 -26.3285 2.00000 4 -26.3285 2.00000 5 -25.6977 2.00000 6 -25.6977 2.00000 7 -25.5755 2.00000 8 -25.5755 2.00000 9 -25.2526 2.00000 10 -25.2526 2.00000 11 -25.1123 2.00000 12 -25.1123 2.00000 13 -24.6444 2.00000 14 -24.6444 2.00000 15 -24.4961 2.00000 16 -24.4961 2.00000 17 -24.4032 2.00000 18 -24.4032 2.00000 19 -24.3555 2.00000 20 -24.3555 2.00000 21 -24.1268 2.00000 22 -24.1268 2.00000 23 -23.3354 2.00000 24 -23.3354 2.00000 25 -23.2346 2.00000 26 -23.2346 2.00000 27 -22.2020 2.00000 28 -22.2020 2.00000 29 -21.8589 2.00000 30 -21.8589 2.00000 31 -21.6459 2.00000 32 -21.6459 2.00000 33 -21.3018 2.00000 34 -21.3018 2.00000 35 -20.4089 2.00000 36 -20.4089 2.00000 37 -20.3346 2.00000 38 -20.3346 2.00000 39 -20.1229 2.00000 40 -20.1229 2.00000 41 -14.7216 2.00000 42 -14.7216 2.00000 43 -14.1680 2.00000 44 -14.1680 2.00000 45 -13.6532 2.00000 46 -13.6532 2.00000 47 -13.4793 2.00000 48 -13.4793 2.00000 49 -12.9341 2.00000 50 -12.9341 2.00000 51 -12.8228 2.00000 52 -12.8228 2.00000 53 -12.6642 2.00000 54 -12.6642 2.00000 55 -11.9287 2.00000 56 -11.9287 2.00000 57 -11.6996 2.00000 58 -11.6996 2.00000 59 -11.5148 2.00000 60 -11.5148 2.00000 61 -11.2989 2.00000 62 -11.2989 2.00000 63 -10.9991 2.00000 64 -10.9991 2.00000 65 -10.8321 2.00000 66 -10.8321 2.00000 67 -10.7763 2.00000 68 -10.7763 2.00000 69 -10.5748 2.00000 70 -10.5748 2.00000 71 -10.3432 2.00000 72 -10.3432 2.00000 73 -10.1277 2.00000 74 -10.1277 2.00000 75 -10.0563 2.00000 76 -10.0563 2.00000 77 -9.8652 2.00000 78 -9.8652 2.00000 79 -9.7664 2.00000 80 -9.7664 2.00000 81 -9.6940 2.00000 82 -9.6940 2.00000 83 -9.5953 2.00000 84 -9.5953 2.00000 85 -9.0161 2.00000 86 -9.0161 2.00000 87 -8.7201 2.00000 88 -8.7201 2.00000 89 -8.5285 2.00000 90 -8.5285 2.00000 91 -8.4748 2.00000 92 -8.4748 2.00000 93 -8.3348 2.00000 94 -8.3348 2.00000 95 -8.2057 2.00000 96 -8.2057 2.00000 97 -8.1526 2.00000 98 -8.1526 2.00000 99 -8.0407 2.00000 100 -8.0407 2.00000 101 -7.9923 2.00000 102 -7.9923 2.00000 103 -7.8755 2.00000 104 -7.8755 2.00000 105 -7.7942 2.00000 106 -7.7942 2.00000 107 -7.7564 2.00000 108 -7.7564 2.00000 109 -7.6233 2.00000 110 -7.6233 2.00000 111 -7.5260 2.00000 112 -7.5260 2.00000 113 -7.4994 2.00000 114 -7.4994 2.00000 115 -7.1395 2.00000 116 -7.1395 2.00000 117 -6.9020 2.00000 118 -6.9020 2.00000 119 -6.7513 2.00000 120 -6.7513 2.00000 121 -6.7230 2.00000 122 -6.7230 2.00000 123 -6.4816 2.00000 124 -6.4816 2.00000 125 -6.3453 2.00000 126 -6.3453 2.00000 127 -6.2476 2.00000 128 -6.2476 2.00000 129 -6.2063 2.00000 130 -6.2063 2.00000 131 -6.0447 2.00000 132 -6.0447 2.00000 133 -5.3852 2.00000 134 -5.3852 2.00000 135 -5.3177 2.00000 136 -5.3177 2.00000 137 -5.0818 2.00000 138 -5.0818 2.00000 139 -4.8431 2.00000 140 -4.8431 2.00000 141 -4.5359 2.00000 142 -4.5359 2.00000 143 -4.3773 2.00000 144 -4.3773 2.00000 145 -4.3170 2.00000 146 -4.3170 2.00000 147 -3.9837 2.00000 148 -3.9837 2.00000 149 -3.8292 2.00000 150 -3.8292 2.00000 151 -3.7790 2.00000 152 -3.7790 2.00000 153 -3.5189 2.00000 154 -3.5189 2.00000 155 -2.4821 2.00000 156 -2.4821 2.00000 157 -2.2545 2.00000 158 -2.2545 2.00000 159 -2.0041 2.00000 160 -2.0041 2.00000 161 -1.0204 0.00000 162 -1.0204 0.00000 163 0.4258 0.00000 164 0.4258 0.00000 165 1.2640 0.00000 166 1.2640 0.00000 167 1.5961 0.00000 168 1.5961 0.00000 169 1.9846 0.00000 170 1.9846 0.00000 171 2.2096 0.00000 172 2.2096 0.00000 173 2.5184 0.00000 174 2.5184 0.00000 175 2.6539 0.00000 176 2.6539 0.00000 177 2.8828 0.00000 178 2.8828 0.00000 179 2.9741 0.00000 180 2.9741 0.00000 181 3.1014 0.00000 182 3.1014 0.00000 183 3.2150 0.00000 184 3.2150 0.00000 185 3.4818 0.00000 186 3.4818 0.00000 187 3.5732 0.00000 188 3.5732 0.00000 189 3.6647 0.00000 190 3.6647 0.00000 191 3.8975 0.00000 192 3.8975 0.00000 193 4.2678 0.00000 194 4.2678 0.00000 195 4.3623 0.00000 196 4.3623 0.00000 197 4.4801 0.00000 198 4.4801 0.00000 199 4.6147 0.00000 200 4.6147 0.00000 201 4.8284 0.00000 202 4.8284 0.00000 203 4.9202 0.00000 204 4.9202 0.00000 205 4.9952 0.00000 206 4.9952 0.00000 207 5.2156 0.00000 208 5.2156 0.00000 209 5.2734 0.00000 210 5.2734 0.00000 211 5.4564 0.00000 212 5.4564 0.00000 213 5.5048 0.00000 214 5.5048 0.00000 215 5.6031 0.00000 216 5.6031 0.00000 217 5.7426 0.00000 218 5.7426 0.00000 219 5.8812 0.00000 220 5.8812 0.00000 221 5.9249 0.00000 222 5.9249 0.00000 223 6.0195 0.00000 224 6.0195 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5488 2.00000 2 -28.5487 2.00000 3 -26.3291 2.00000 4 -26.3268 2.00000 5 -25.6920 2.00000 6 -25.6774 2.00000 7 -25.6018 2.00000 8 -25.5894 2.00000 9 -25.2455 2.00000 10 -25.2315 2.00000 11 -25.1327 2.00000 12 -25.1307 2.00000 13 -24.7070 2.00000 14 -24.7008 2.00000 15 -24.4961 2.00000 16 -24.4944 2.00000 17 -24.4671 2.00000 18 -24.4517 2.00000 19 -24.2339 2.00000 20 -24.2290 2.00000 21 -24.1164 2.00000 22 -24.1129 2.00000 23 -23.3435 2.00000 24 -23.3308 2.00000 25 -23.2338 2.00000 26 -23.2335 2.00000 27 -22.1995 2.00000 28 -22.1974 2.00000 29 -21.9034 2.00000 30 -21.8913 2.00000 31 -21.6295 2.00000 32 -21.5955 2.00000 33 -21.3187 2.00000 34 -21.2686 2.00000 35 -20.4296 2.00000 36 -20.3885 2.00000 37 -20.3501 2.00000 38 -20.3444 2.00000 39 -20.1407 2.00000 40 -20.0942 2.00000 41 -14.7789 2.00000 42 -14.7549 2.00000 43 -14.1744 2.00000 44 -14.1617 2.00000 45 -13.7620 2.00000 46 -13.7578 2.00000 47 -13.4358 2.00000 48 -13.3994 2.00000 49 -13.1127 2.00000 50 -13.0773 2.00000 51 -12.8335 2.00000 52 -12.7930 2.00000 53 -12.5712 2.00000 54 -12.5672 2.00000 55 -11.8849 2.00000 56 -11.8034 2.00000 57 -11.7156 2.00000 58 -11.6906 2.00000 59 -11.4846 2.00000 60 -11.3361 2.00000 61 -11.3349 2.00000 62 -11.1822 2.00000 63 -11.0271 2.00000 64 -10.9584 2.00000 65 -10.8660 2.00000 66 -10.8447 2.00000 67 -10.8008 2.00000 68 -10.6926 2.00000 69 -10.6174 2.00000 70 -10.4335 2.00000 71 -10.2996 2.00000 72 -10.2387 2.00000 73 -10.1238 2.00000 74 -10.1228 2.00000 75 -10.0743 2.00000 76 -10.0231 2.00000 77 -10.0178 2.00000 78 -9.9863 2.00000 79 -9.7256 2.00000 80 -9.7252 2.00000 81 -9.7072 2.00000 82 -9.6864 2.00000 83 -9.5554 2.00000 84 -9.5451 2.00000 85 -9.1000 2.00000 86 -9.0555 2.00000 87 -8.7687 2.00000 88 -8.7619 2.00000 89 -8.6409 2.00000 90 -8.5732 2.00000 91 -8.3947 2.00000 92 -8.3668 2.00000 93 -8.3226 2.00000 94 -8.3073 2.00000 95 -8.2275 2.00000 96 -8.2086 2.00000 97 -8.1453 2.00000 98 -8.1388 2.00000 99 -8.1285 2.00000 100 -8.0864 2.00000 101 -8.0161 2.00000 102 -7.9985 2.00000 103 -7.9047 2.00000 104 -7.8785 2.00000 105 -7.8003 2.00000 106 -7.7920 2.00000 107 -7.6990 2.00000 108 -7.6838 2.00000 109 -7.6529 2.00000 110 -7.6041 2.00000 111 -7.5930 2.00000 112 -7.5202 2.00000 113 -7.5028 2.00000 114 -7.4627 2.00000 115 -7.2267 2.00000 116 -7.0775 2.00000 117 -7.0122 2.00000 118 -6.7942 2.00000 119 -6.7870 2.00000 120 -6.7455 2.00000 121 -6.7325 2.00000 122 -6.6816 2.00000 123 -6.5013 2.00000 124 -6.4138 2.00000 125 -6.3957 2.00000 126 -6.3261 2.00000 127 -6.3182 2.00000 128 -6.2614 2.00000 129 -6.2166 2.00000 130 -6.2159 2.00000 131 -6.1090 2.00000 132 -6.1062 2.00000 133 -5.4882 2.00000 134 -5.3997 2.00000 135 -5.3334 2.00000 136 -5.2542 2.00000 137 -5.0661 2.00000 138 -5.0349 2.00000 139 -4.8961 2.00000 140 -4.8557 2.00000 141 -4.5794 2.00000 142 -4.4835 2.00000 143 -4.4506 2.00000 144 -4.3764 2.00000 145 -4.3029 2.00000 146 -4.2873 2.00000 147 -3.9909 2.00000 148 -3.9844 2.00000 149 -3.8748 2.00000 150 -3.8038 2.00000 151 -3.7744 2.00000 152 -3.7665 2.00000 153 -3.5247 2.00000 154 -3.4895 2.00000 155 -2.4997 2.00000 156 -2.4630 2.00000 157 -2.2896 2.00000 158 -2.2101 2.00000 159 -2.0149 2.00000 160 -1.9930 2.00000 161 -0.7929 0.00000 162 -0.7157 0.00000 163 0.3049 0.00000 164 0.3184 0.00000 165 1.0362 0.00000 166 1.0584 0.00000 167 1.5379 0.00000 168 1.7212 0.00000 169 2.0624 0.00000 170 2.1071 0.00000 171 2.2721 0.00000 172 2.3182 0.00000 173 2.4319 0.00000 174 2.5631 0.00000 175 2.6956 0.00000 176 2.7166 0.00000 177 2.8007 0.00000 178 2.9155 0.00000 179 3.0450 0.00000 180 3.1085 0.00000 181 3.1213 0.00000 182 3.1570 0.00000 183 3.2639 0.00000 184 3.2856 0.00000 185 3.3493 0.00000 186 3.4704 0.00000 187 3.5395 0.00000 188 3.5730 0.00000 189 3.6631 0.00000 190 3.6979 0.00000 191 3.9390 0.00000 192 3.9559 0.00000 193 4.1527 0.00000 194 4.1587 0.00000 195 4.3007 0.00000 196 4.4028 0.00000 197 4.5188 0.00000 198 4.5320 0.00000 199 4.6624 0.00000 200 4.6753 0.00000 201 4.7828 0.00000 202 4.8258 0.00000 203 4.8471 0.00000 204 4.9490 0.00000 205 4.9560 0.00000 206 4.9953 0.00000 207 5.0772 0.00000 208 5.1708 0.00000 209 5.2023 0.00000 210 5.3247 0.00000 211 5.4101 0.00000 212 5.4642 0.00000 213 5.5665 0.00000 214 5.5942 0.00000 215 5.6313 0.00000 216 5.6358 0.00000 217 5.6692 0.00000 218 5.7094 0.00000 219 5.7619 0.00000 220 5.8408 0.00000 221 5.8484 0.00000 222 5.9072 0.00000 223 5.9260 0.00000 224 5.9717 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.686 30.975 -0.003 0.011 -0.007 -0.006 0.023 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.001 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288858 Edisp (eV): -5.35332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79622.48281 80058.13704-86584.20911 -385.86739 368.79801 335.04924 Hartree 84406.14916 84738.22092-78804.68585 -207.29742 176.19033 198.99584 E(xc) -1470.79625 -1470.11362 -1473.64271 -0.91804 1.01525 0.89959 Local ************************161026.28667 560.58731 -505.80666 -507.59596 n-local -843.23430 -834.77535 -857.18143 -2.37835 0.56166 0.98802 augment 207.63058 208.34931 219.75560 2.07805 -2.55334 -1.59467 Kinetic 6077.28730 6073.22152 6263.86940 34.21757 -37.73540 -27.23298 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80433 -6.66009 -5.92990 0.11675 -0.07387 -0.01147 ------------------------------------------------------------------------------------- Total 3.60277 0.27378 -2.99868 0.53848 0.39599 -0.50241 in kB 3.10992 0.23633 -2.58847 0.46482 0.34182 -0.43368 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.382E+01 0.426E+00 0.147E+03 -.304E+01 -.980E-01 -.148E+03 -.798E+00 -.348E+00 0.139E+01 -.247E-03 -.102E-03 0.597E-03 0.382E+01 0.426E+00 0.147E+03 -.304E+01 -.980E-01 -.148E+03 -.798E+00 -.348E+00 0.139E+01 -.247E-03 -.102E-03 0.597E-03 -.157E+01 0.107E+01 -.282E+03 0.137E+01 -.170E+01 0.281E+03 0.219E+00 0.610E+00 0.107E+01 -.330E-03 0.133E-04 -.209E-02 -.157E+01 0.107E+01 -.282E+03 0.137E+01 -.170E+01 0.281E+03 0.219E+00 0.610E+00 0.107E+01 -.330E-03 0.133E-04 -.209E-02 -.638E+01 -.537E+01 -.293E+03 0.527E+01 0.691E+01 0.287E+03 0.110E+01 -.154E+01 0.585E+01 -.586E-03 -.136E-02 -.124E-02 0.316E+01 0.352E+01 0.995E+03 -.434E+01 -.642E+01 -.100E+04 0.119E+01 0.287E+01 0.587E+01 0.565E-03 0.452E-03 0.320E-02 -.638E+01 -.537E+01 -.293E+03 0.527E+01 0.691E+01 0.287E+03 0.110E+01 -.154E+01 0.585E+01 -.586E-03 -.136E-02 -.124E-02 0.316E+01 0.352E+01 0.995E+03 -.434E+01 -.642E+01 -.100E+04 0.119E+01 0.287E+01 0.587E+01 0.565E-03 0.452E-03 0.320E-02 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 -.916E-04 -.125E-02 -.460E-03 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.252E+02 0.201E+02 0.352E-02 -.946E-03 0.363E-02 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 -.916E-04 -.125E-02 -.460E-03 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.252E+02 0.201E+02 0.352E-02 -.946E-03 0.363E-02 -.769E+01 -.851E+02 -.871E+03 0.878E+01 0.954E+02 0.902E+03 -.108E+01 -.103E+02 -.306E+02 -.127E-02 0.159E-03 -.207E-02 -.194E+02 0.236E+03 0.125E+04 0.232E+02 -.278E+03 -.128E+04 -.381E+01 0.424E+02 0.322E+02 0.373E-02 -.241E-02 0.327E-02 -.769E+01 -.851E+02 -.871E+03 0.878E+01 0.954E+02 0.902E+03 -.108E+01 -.103E+02 -.306E+02 -.127E-02 0.159E-03 -.207E-02 -.194E+02 0.236E+03 0.125E+04 0.232E+02 -.278E+03 -.128E+04 -.381E+01 0.424E+02 0.322E+02 0.373E-02 -.241E-02 0.327E-02 -.191E+01 -.207E+03 0.231E+02 0.189E+01 0.249E+03 -.528E+02 0.251E-01 -.415E+02 0.298E+02 -.223E-03 0.120E-02 -.218E-02 0.638E+02 0.999E+02 0.477E+03 -.692E+02 -.113E+03 -.447E+03 0.543E+01 0.134E+02 -.297E+02 0.447E-03 0.135E-02 0.214E-02 -.191E+01 -.207E+03 0.231E+02 0.189E+01 0.249E+03 -.528E+02 0.251E-01 -.415E+02 0.298E+02 -.223E-03 0.120E-02 -.218E-02 0.638E+02 0.999E+02 0.477E+03 -.692E+02 -.113E+03 -.447E+03 0.543E+01 0.134E+02 -.297E+02 0.447E-03 0.135E-02 0.214E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.210E+03 0.346E+02 0.261E+02 0.957E+01 0.216E-02 0.120E-02 -.262E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.717E+01 -.544E-03 -.755E-03 0.350E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.210E+03 0.346E+02 0.261E+02 0.957E+01 0.216E-02 0.120E-02 -.262E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.717E+01 -.544E-03 -.755E-03 0.350E-02 -.108E+02 -.168E+02 0.200E+03 -.169E+01 0.104E+02 -.236E+03 0.125E+02 0.643E+01 0.359E+02 0.194E-02 -.263E-03 0.138E-02 0.209E+02 0.286E+02 0.605E+03 -.122E+02 -.399E+02 -.577E+03 -.873E+01 0.113E+02 -.272E+02 0.577E-02 -.595E-02 -.615E-03 -.108E+02 -.168E+02 0.200E+03 -.169E+01 0.104E+02 -.236E+03 0.125E+02 0.643E+01 0.359E+02 0.194E-02 -.263E-03 0.138E-02 0.209E+02 0.286E+02 0.605E+03 -.122E+02 -.399E+02 -.577E+03 -.873E+01 0.113E+02 -.272E+02 0.577E-02 -.595E-02 -.615E-03 -.327E+02 0.415E+02 0.943E+02 0.675E+02 -.541E+02 -.736E+02 -.347E+02 0.126E+02 -.207E+02 0.510E-03 -.684E-02 0.824E-03 0.478E+02 -.548E+02 0.754E+03 -.722E+02 0.637E+02 -.744E+03 0.245E+02 -.884E+01 -.946E+01 -.437E-04 0.192E-02 0.217E-02 -.327E+02 0.415E+02 0.943E+02 0.675E+02 -.541E+02 -.736E+02 -.347E+02 0.126E+02 -.207E+02 0.510E-03 -.684E-02 0.824E-03 0.478E+02 -.548E+02 0.754E+03 -.722E+02 0.637E+02 -.744E+03 0.245E+02 -.884E+01 -.946E+01 -.437E-04 0.192E-02 0.217E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.403E+02 -.150E+03 0.216E+02 -.108E+02 -.293E+02 0.250E-02 0.214E-02 0.291E-02 -.559E+02 -.122E+02 0.510E+03 0.414E+02 -.785E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.440E-02 0.156E-02 0.353E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.403E+02 -.150E+03 0.216E+02 -.108E+02 -.293E+02 0.250E-02 0.214E-02 0.291E-02 -.559E+02 -.122E+02 0.510E+03 0.414E+02 -.785E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.440E-02 0.156E-02 0.353E-02 0.123E+01 -.499E+01 -.769E+03 -.190E+02 0.699E+01 0.797E+03 0.177E+02 -.200E+01 -.280E+02 -.225E-02 0.134E-02 -.152E-02 0.370E+02 0.246E+01 -.109E+04 -.576E+02 0.135E+02 0.112E+04 0.206E+02 -.160E+02 -.289E+02 -.211E-02 -.225E-02 -.893E-02 0.123E+01 -.499E+01 -.769E+03 -.190E+02 0.699E+01 0.797E+03 0.177E+02 -.200E+01 -.280E+02 -.225E-02 0.134E-02 -.152E-02 0.370E+02 0.246E+01 -.109E+04 -.576E+02 0.135E+02 0.112E+04 0.206E+02 -.160E+02 -.289E+02 -.211E-02 -.225E-02 -.893E-02 0.144E+01 -.140E+00 -.774E+03 0.156E+02 0.304E+01 0.801E+03 -.171E+02 -.289E+01 -.267E+02 -.464E-02 -.223E-02 -.522E-02 -.347E+02 0.921E+01 -.108E+04 0.562E+02 0.868E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.288E-02 0.374E-02 -.510E-02 0.144E+01 -.140E+00 -.774E+03 0.156E+02 0.304E+01 0.801E+03 -.171E+02 -.289E+01 -.267E+02 -.464E-02 -.223E-02 -.522E-02 -.347E+02 0.921E+01 -.108E+04 0.562E+02 0.868E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.288E-02 0.374E-02 -.510E-02 -.403E+02 -.179E+02 -.111E+04 0.719E+02 0.138E+02 0.108E+04 -.316E+02 0.415E+01 0.274E+02 -.102E-01 0.866E-02 -.114E-01 0.385E+01 -.694E+01 -.399E+03 -.246E+01 0.212E+02 0.424E+03 -.138E+01 -.143E+02 -.255E+02 -.276E-02 -.108E-03 -.132E-02 -.403E+02 -.179E+02 -.111E+04 0.719E+02 0.138E+02 0.108E+04 -.316E+02 0.415E+01 0.274E+02 -.102E-01 0.866E-02 -.114E-01 0.385E+01 -.694E+01 -.399E+03 -.246E+01 0.212E+02 0.424E+03 -.138E+01 -.143E+02 -.255E+02 -.276E-02 -.108E-03 -.132E-02 0.130E+02 -.536E+02 -.234E+02 -.151E+02 0.600E+02 0.283E+02 0.217E+01 -.637E+01 -.494E+01 -.330E-04 0.173E-03 0.173E-03 0.198E+01 0.124E+02 0.173E+03 -.219E+00 -.153E+02 -.178E+03 -.177E+01 0.286E+01 0.436E+01 0.243E-05 -.331E-04 0.769E-03 0.130E+02 -.536E+02 -.234E+02 -.151E+02 0.600E+02 0.283E+02 0.217E+01 -.637E+01 -.494E+01 -.330E-04 0.173E-03 0.173E-03 0.198E+01 0.124E+02 0.173E+03 -.219E+00 -.153E+02 -.178E+03 -.177E+01 0.286E+01 0.436E+01 0.243E-05 -.331E-04 0.769E-03 -.482E+02 0.285E+02 -.718E+01 0.542E+02 -.327E+02 0.108E+02 -.604E+01 0.428E+01 -.358E+01 0.344E-04 0.361E-04 0.867E-04 0.416E+02 -.243E+02 0.142E+03 -.471E+02 0.294E+02 -.144E+03 0.539E+01 -.510E+01 0.260E+01 -.151E-03 0.126E-04 0.456E-03 -.482E+02 0.285E+02 -.718E+01 0.542E+02 -.327E+02 0.108E+02 -.604E+01 0.428E+01 -.358E+01 0.344E-04 0.361E-04 0.867E-04 0.416E+02 -.243E+02 0.142E+03 -.471E+02 0.294E+02 -.144E+03 0.539E+01 -.510E+01 0.260E+01 -.151E-03 0.126E-04 0.456E-03 0.567E+02 0.476E+02 0.645E+02 -.626E+02 -.522E+02 -.680E+02 0.591E+01 0.464E+01 0.356E+01 0.377E-03 -.188E-03 0.318E-03 -.359E+02 -.232E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.622E+01 -.377E+01 -.559E+00 0.455E-04 0.262E-03 0.336E-03 0.567E+02 0.476E+02 0.645E+02 -.626E+02 -.522E+02 -.680E+02 0.591E+01 0.464E+01 0.356E+01 0.377E-03 -.188E-03 0.318E-03 -.359E+02 -.232E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.622E+01 -.377E+01 -.559E+00 0.455E-04 0.262E-03 0.336E-03 0.254E+02 -.607E+02 0.195E+02 -.282E+02 0.682E+02 -.198E+02 0.276E+01 -.754E+01 0.274E+00 -.480E-04 -.775E-04 0.233E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.814E+00 0.570E+01 0.463E+01 -.254E-03 -.735E-04 0.246E-03 0.254E+02 -.607E+02 0.195E+02 -.282E+02 0.682E+02 -.198E+02 0.276E+01 -.754E+01 0.274E+00 -.480E-04 -.775E-04 0.233E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.814E+00 0.570E+01 0.463E+01 -.254E-03 -.735E-04 0.246E-03 -.697E+02 -.157E+02 0.696E+02 0.772E+02 0.166E+02 -.723E+02 -.749E+01 -.853E+00 0.264E+01 -.122E-03 0.571E-04 0.296E-03 -.720E+00 -.310E+01 0.159E+03 -.242E+01 0.365E+01 -.164E+03 0.315E+01 -.534E+00 0.454E+01 0.195E-03 -.637E-05 0.673E-03 -.697E+02 -.157E+02 0.696E+02 0.772E+02 0.166E+02 -.723E+02 -.749E+01 -.853E+00 0.264E+01 -.122E-03 0.571E-04 0.296E-03 -.720E+00 -.310E+01 0.159E+03 -.242E+01 0.365E+01 -.164E+03 0.315E+01 -.534E+00 0.454E+01 0.195E-03 -.637E-05 0.673E-03 0.286E+02 0.270E+02 0.813E+02 -.307E+02 -.309E+02 -.850E+02 0.208E+01 0.388E+01 0.372E+01 -.271E-03 0.468E-04 0.539E-04 -.609E+02 -.338E+02 0.113E+03 0.678E+02 0.376E+02 -.115E+03 -.690E+01 -.383E+01 0.164E+01 -.321E-03 -.127E-03 0.504E-03 0.286E+02 0.270E+02 0.813E+02 -.307E+02 -.309E+02 -.850E+02 0.208E+01 0.388E+01 0.372E+01 -.271E-03 0.468E-04 0.539E-04 -.609E+02 -.338E+02 0.113E+03 0.678E+02 0.376E+02 -.115E+03 -.690E+01 -.383E+01 0.164E+01 -.321E-03 -.127E-03 0.504E-03 0.216E+01 -.203E+02 -.423E+02 -.327E+01 0.245E+02 0.367E+02 0.111E+01 -.422E+01 0.564E+01 -.124E-03 -.305E-04 -.198E-03 0.178E+02 0.612E+02 -.145E+03 -.183E+02 -.683E+02 0.143E+03 0.421E+00 0.708E+01 0.273E+01 0.118E-03 -.267E-03 -.995E-03 0.216E+01 -.203E+02 -.423E+02 -.327E+01 0.245E+02 0.367E+02 0.111E+01 -.422E+01 0.564E+01 -.124E-03 -.305E-04 -.198E-03 0.178E+02 0.612E+02 -.145E+03 -.183E+02 -.683E+02 0.143E+03 0.421E+00 0.708E+01 0.273E+01 0.118E-03 -.267E-03 -.995E-03 -.488E+02 0.145E+02 -.107E+03 0.550E+02 -.185E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 -.993E-04 0.124E-03 -.531E-03 -.502E+02 -.203E+02 -.150E+03 0.566E+02 0.227E+02 0.147E+03 -.632E+01 -.246E+01 0.310E+01 0.374E-03 -.987E-04 -.112E-02 -.488E+02 0.145E+02 -.107E+03 0.550E+02 -.185E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 -.993E-04 0.124E-03 -.531E-03 -.502E+02 -.203E+02 -.150E+03 0.566E+02 0.227E+02 0.147E+03 -.632E+01 -.246E+01 0.310E+01 0.374E-03 -.987E-04 -.112E-02 0.477E+02 0.157E+02 -.106E+03 -.537E+02 -.198E+02 0.105E+03 0.602E+01 0.406E+01 0.142E+01 0.596E-05 -.144E-03 -.497E-03 0.513E+02 -.170E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.647E+01 -.227E+01 0.321E+01 0.207E-03 0.129E-03 -.806E-03 0.477E+02 0.157E+02 -.106E+03 -.537E+02 -.198E+02 0.105E+03 0.602E+01 0.406E+01 0.142E+01 0.596E-05 -.144E-03 -.497E-03 0.513E+02 -.170E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.647E+01 -.227E+01 0.321E+01 0.207E-03 0.129E-03 -.806E-03 -.277E+01 -.142E+02 -.448E+02 0.387E+01 0.180E+02 0.394E+02 -.112E+01 -.379E+01 0.534E+01 0.408E-04 0.193E-04 -.659E-03 -.142E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.172E+00 0.749E+01 0.203E+01 -.132E-03 0.148E-03 -.102E-02 -.277E+01 -.142E+02 -.448E+02 0.387E+01 0.180E+02 0.394E+02 -.112E+01 -.379E+01 0.534E+01 0.408E-04 0.193E-04 -.659E-03 -.142E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.172E+00 0.749E+01 0.203E+01 -.132E-03 0.148E-03 -.102E-02 0.467E+02 -.669E+02 -.198E+03 -.515E+02 0.737E+02 0.198E+03 0.487E+01 -.681E+01 -.639E+00 -.272E-03 -.102E-03 -.137E-02 0.390E+02 0.105E+02 -.313E+01 -.457E+02 -.120E+02 -.101E+01 0.667E+01 0.151E+01 0.411E+01 -.402E-04 0.119E-03 -.167E-03 0.467E+02 -.669E+02 -.198E+03 -.515E+02 0.737E+02 0.198E+03 0.487E+01 -.681E+01 -.639E+00 -.272E-03 -.102E-03 -.137E-02 0.390E+02 0.105E+02 -.313E+01 -.457E+02 -.120E+02 -.101E+01 0.667E+01 0.151E+01 0.411E+01 -.402E-04 0.119E-03 -.167E-03 0.144E+02 0.484E+02 -.249E+03 -.159E+02 -.536E+02 0.256E+03 0.147E+01 0.522E+01 -.648E+01 -.205E-03 -.354E-03 -.815E-03 -.334E+02 0.206E+02 -.499E+01 0.397E+02 -.231E+02 0.982E+00 -.631E+01 0.256E+01 0.399E+01 -.520E-04 -.432E-04 -.188E-03 0.144E+02 0.484E+02 -.249E+03 -.159E+02 -.536E+02 0.256E+03 0.147E+01 0.522E+01 -.648E+01 -.205E-03 -.354E-03 -.815E-03 -.334E+02 0.206E+02 -.499E+01 0.397E+02 -.231E+02 0.982E+00 -.631E+01 0.256E+01 0.399E+01 -.520E-04 -.432E-04 -.188E-03 ----------------------------------------------------------------------------------------------- 0.730E+01 0.220E+02 0.157E+03 -.448E-12 0.412E-12 -.548E-11 -.729E+01 -.220E+02 -.157E+03 -.675E-02 -.227E-02 -.437E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13120 -0.16603 15.15263 -0.008575 -0.009576 0.001953 3.47403 4.78427 15.15263 -0.008575 -0.009576 0.001953 6.87529 9.14562 21.21901 0.005753 -0.019001 -0.006355 3.27005 4.19533 21.21901 0.005753 -0.019001 -0.006355 3.20597 8.19802 19.00640 0.000951 -0.008880 -0.050359 3.93579 1.49122 12.67086 0.012954 -0.030290 0.015747 6.81120 3.24772 19.00640 0.000951 -0.008880 -0.050359 0.33056 6.44151 12.67086 0.012954 -0.030290 0.015747 0.83923 2.44391 18.80612 -0.014979 0.023966 0.004538 6.44314 7.36338 12.31185 -0.003323 0.007169 0.003971 4.44446 7.39420 18.80612 -0.014979 0.023966 0.004538 2.83791 2.41309 12.31185 -0.003323 0.007169 0.003971 3.25619 8.72050 20.48897 0.002605 -0.005377 0.002320 4.04534 0.31691 11.83859 0.009437 0.017468 0.015667 6.86142 3.77021 20.48897 0.002605 -0.005377 0.002320 0.44010 5.26721 11.83859 0.009437 0.017468 0.015667 3.12666 9.36773 18.15933 0.012074 -0.032918 0.028227 3.66733 0.99632 14.14323 -0.007871 0.008757 -0.012845 6.73189 4.41744 18.15933 0.012074 -0.032918 0.028227 0.06210 5.94662 14.14323 -0.007871 0.008757 -0.012845 2.03142 7.30199 18.89595 -0.004333 0.001905 0.011061 5.23052 2.27115 12.75344 -0.017305 -0.010717 -0.009702 5.63666 2.35169 18.89595 -0.004333 0.001905 0.011061 1.62529 7.22144 12.75344 -0.017305 -0.010717 -0.009702 1.19028 0.62904 16.57650 -0.004704 0.006434 0.002858 5.51815 8.74274 14.21081 0.026694 -0.016464 -0.010956 4.79551 5.57933 16.57650 -0.004704 0.006434 0.002858 1.91292 3.79244 14.21081 0.026694 -0.016464 -0.010956 1.91403 5.06356 16.65364 -0.018363 0.023503 -0.004817 4.95449 4.64120 13.85478 0.012763 0.014063 0.001692 5.51927 0.11326 16.65364 -0.018363 0.023503 -0.004817 1.34925 9.59149 13.85478 0.012763 0.014063 0.001692 0.60561 7.73929 15.89294 -0.002779 0.005106 0.023531 6.76259 1.87247 14.71539 0.011555 -0.003353 0.009784 4.21084 2.78900 15.89294 -0.002779 0.005106 0.023531 3.15736 6.82277 14.71539 0.011555 -0.003353 0.009784 1.21036 0.58619 20.67299 0.007036 -0.006906 -0.014300 1.16877 7.85709 21.97698 -0.008883 -0.001847 0.004901 4.81559 5.53648 20.67299 0.007036 -0.006906 -0.014300 4.77401 2.90679 21.97698 -0.008883 -0.001847 0.004901 1.69496 5.50918 20.70939 -0.013946 -0.004059 -0.046726 1.77147 2.92659 21.97340 0.004616 0.004280 0.009411 5.30020 0.55889 20.70939 -0.013946 -0.004059 -0.046726 5.37671 7.87688 21.97340 0.004616 0.004280 0.009411 3.27840 5.17697 23.12257 0.000399 0.005084 0.002857 3.25834 3.39491 19.38319 0.004956 0.004389 -0.003751 6.88363 0.22668 23.12257 0.000399 0.005084 0.002857 6.86358 8.34521 19.38319 0.004956 0.004389 -0.003751 0.94959 1.36229 17.16980 0.015156 -0.006270 0.002645 5.86384 8.19990 13.38342 -0.004929 0.002728 0.009455 4.55482 6.31258 17.16980 0.015156 -0.006270 0.002645 2.25860 3.24960 13.38342 -0.004929 0.002728 0.009455 1.90376 0.13237 17.02372 -0.001696 0.004138 0.002652 4.84639 9.38673 13.87592 -0.008440 0.001470 -0.015963 5.50899 5.08266 17.02372 -0.001696 0.004138 0.002652 1.24116 4.43644 13.87592 -0.008440 0.001470 -0.015963 1.20743 4.53420 16.23465 0.002872 0.012838 -0.005205 5.81417 5.14657 13.92510 0.008424 0.012246 0.007090 4.81266 9.48449 16.23465 0.002872 0.012838 -0.005205 2.20894 0.19628 13.92510 0.008424 0.012246 0.007090 1.56043 5.98234 16.60890 0.007683 -0.030556 0.000598 5.07937 3.86335 13.23968 -0.006869 -0.028490 -0.012274 5.16567 1.03205 16.60890 0.007683 -0.030556 0.000598 1.47414 8.81364 13.23968 -0.006869 -0.028490 -0.012274 1.52937 7.84047 15.56366 0.010663 0.008332 -0.002754 6.16921 1.98526 13.86088 -0.002663 0.004233 -0.004072 5.13460 2.89018 15.56366 0.010663 0.008332 -0.002754 2.56397 6.93556 13.86088 -0.002663 0.004233 -0.004072 0.25962 7.03752 15.20098 -0.009956 -0.003380 -0.007367 0.39157 2.33949 14.50482 0.006668 0.007225 -0.002486 3.86485 2.08722 15.20098 -0.009956 -0.003380 -0.007367 3.99681 7.28978 14.50482 0.006668 0.007225 -0.002486 1.06109 1.17897 19.87115 -0.002302 -0.004319 0.015853 1.12230 6.93436 21.60733 -0.000688 0.004173 -0.003926 4.66633 6.12927 19.87115 -0.002302 -0.004319 0.015853 4.72753 1.98406 21.60733 -0.000688 0.004173 -0.003926 2.02768 0.04956 20.47974 -0.004214 0.005246 -0.004400 2.01226 8.17687 21.54865 0.001397 0.012312 -0.006659 5.63292 4.99986 20.47974 -0.004214 0.005246 -0.004400 5.61749 3.22657 21.54865 0.001397 0.012312 -0.006659 0.88504 4.96075 20.50707 0.008682 0.010121 0.004088 0.92349 3.21606 21.54004 -0.003048 0.018990 0.000668 4.49028 0.01045 20.50707 0.008682 0.010121 0.004088 4.52873 8.16635 21.54004 -0.003048 0.018990 0.000668 1.85774 6.09494 19.89052 -0.002169 -0.013494 0.027370 1.78909 1.97377 21.70068 -0.000720 0.002315 0.006187 5.46297 1.14464 19.89052 -0.002169 -0.013494 0.027370 5.39432 6.92407 21.70068 -0.000720 0.002315 0.006187 2.69898 5.95463 23.21626 -0.009056 0.001551 0.006650 2.43891 3.20001 18.87172 -0.004155 -0.001674 0.003409 6.30422 1.00433 23.21626 -0.009056 0.001551 0.006650 6.04415 8.15031 18.87172 -0.004155 -0.001674 0.003409 -0.51780 -0.35802 23.87620 -0.014010 0.007707 -0.011599 0.43888 8.02070 18.88065 0.006638 -0.000176 0.011332 3.08743 4.59227 23.87620 -0.014010 0.007707 -0.011599 4.04412 3.07041 18.88065 0.006638 -0.000176 0.011332 ----------------------------------------------------------------------------------- total drift: 0.005946 -0.004870 0.005838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8240500700 eV energy without entropy= -504.8240500700 energy(sigma->0) = -504.82405007 d Force = 0.1183065E-02[ 0.593E-03, 0.177E-02] d Energy = 0.1195548E-02-0.125E-04 d Force =-0.1786829E+02[-0.179E+02,-0.179E+02] d Ewald =-0.1786829E+02-0.202E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001196 1 .order -0.001183 -0.001773 -0.000593 (g-gl).g = 0.466E-02 g.g = 0.514E-02 gl.gl = 0.472E-02 g(Force) = 0.514E-02 g(Stress)= 0.000E+00 ortho = 0.120E-03 gamma = 0.98720 trial = 0.33709 opt step = 0.50647 (harmonic = 0.50647) maximal distance =0.00596404 next E = -504.824187 (d E = -0.00133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9762944E-03 (-0.2901068E-01) number of electron 319.9999986 magnetization augmentation part 24.2840432 magnetization free energy = -0.499469754708E+03 energy without entropy= -0.499469754708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5896856E-03 (-0.6240992E-03) number of electron 319.9999986 magnetization augmentation part 24.2839143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.499470344394E+03 energy without entropy= -0.499470344394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2154118E-04 (-0.1275006E-04) number of electron 319.9999986 magnetization augmentation part 24.2842645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 0.9856 2.0048 free energy = -0.499470322853E+03 energy without entropy= -0.499470322853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 421( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5514870E-05 (-0.9801455E-05) number of electron 319.9999986 magnetization augmentation part 24.2842645 magnetization free energy = -0.499470328368E+03 energy without entropy= -0.499470328368E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6546 2 -41.6546 3 -44.6603 4 -44.6603 5-100.1153 6 -96.0941 7-100.1153 8 -96.0941 9 -79.8764 10 -75.7646 11 -79.8764 12 -75.7646 13 -80.2252 14 -75.3697 15 -80.2252 16 -75.3697 17 -79.4493 18 -76.2085 19 -79.4493 20 -76.2085 21 -79.7967 22 -76.0003 23 -79.7967 24 -76.0003 25 -78.5614 26 -77.1531 27 -78.5614 28 -77.1531 29 -78.5410 30 -76.6783 31 -78.5410 32 -76.6783 33 -77.5647 34 -77.3368 35 -77.5647 36 -77.3368 37 -80.7975 38 -80.7422 39 -80.7975 40 -80.7422 41 -80.7567 42 -80.6088 43 -80.7567 44 -80.6088 45 -81.6335 46 -79.9247 47 -81.6335 48 -79.9247 49 -42.5196 50 -39.4069 51 -42.5196 52 -39.4069 53 -42.3129 54 -40.6409 55 -42.3129 56 -40.6409 57 -42.3470 58 -39.9159 59 -42.3470 60 -39.9159 61 -42.0812 62 -39.8306 63 -42.0812 64 -39.8306 65 -41.4032 66 -39.6911 67 -41.4032 68 -39.6911 69 -40.0209 70 -41.0818 71 -40.0209 72 -41.0818 73 -43.7642 74 -44.1876 75 -43.7642 76 -44.1876 77 -44.1634 78 -44.1430 79 -44.1634 80 -44.1430 81 -44.1060 82 -44.0960 83 -44.1060 84 -44.0960 85 -43.5184 86 -44.0911 87 -43.5184 88 -44.0911 89 -45.4430 90 -43.3244 91 -45.4430 92 -43.3244 93 -45.4598 94 -43.2629 95 -45.4598 96 -43.2629 E-fermi : -1.7278 XC(G=0): -4.2320 alpha+bet : -3.1374 Fermi energy: -1.7278174555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5620 2.00000 2 -28.5439 2.00000 3 -26.3333 2.00000 4 -26.3223 2.00000 5 -25.7514 2.00000 6 -25.6542 2.00000 7 -25.5620 2.00000 8 -25.4785 2.00000 9 -25.4517 2.00000 10 -25.2154 2.00000 11 -25.1034 2.00000 12 -25.0525 2.00000 13 -24.6530 2.00000 14 -24.6442 2.00000 15 -24.5083 2.00000 16 -24.4863 2.00000 17 -24.4182 2.00000 18 -24.3981 2.00000 19 -24.3658 2.00000 20 -24.3494 2.00000 21 -24.1802 2.00000 22 -24.0827 2.00000 23 -23.3501 2.00000 24 -23.3227 2.00000 25 -23.2385 2.00000 26 -23.2337 2.00000 27 -22.2045 2.00000 28 -22.2036 2.00000 29 -21.8642 2.00000 30 -21.8595 2.00000 31 -21.6954 2.00000 32 -21.6142 2.00000 33 -21.3535 2.00000 34 -21.2459 2.00000 35 -20.4475 2.00000 36 -20.3768 2.00000 37 -20.3502 2.00000 38 -20.3216 2.00000 39 -20.1574 2.00000 40 -20.0914 2.00000 41 -14.8658 2.00000 42 -14.4822 2.00000 43 -14.1810 2.00000 44 -14.1564 2.00000 45 -13.8860 2.00000 46 -13.7652 2.00000 47 -13.5075 2.00000 48 -13.1743 2.00000 49 -12.9778 2.00000 50 -12.8561 2.00000 51 -12.8533 2.00000 52 -12.8506 2.00000 53 -12.6334 2.00000 54 -12.6038 2.00000 55 -12.0635 2.00000 56 -11.8784 2.00000 57 -11.8298 2.00000 58 -11.6877 2.00000 59 -11.6425 2.00000 60 -11.3333 2.00000 61 -11.3077 2.00000 62 -11.2506 2.00000 63 -11.0998 2.00000 64 -10.9643 2.00000 65 -10.8495 2.00000 66 -10.7560 2.00000 67 -10.7544 2.00000 68 -10.7127 2.00000 69 -10.6093 2.00000 70 -10.5304 2.00000 71 -10.4087 2.00000 72 -10.3065 2.00000 73 -10.2195 2.00000 74 -10.0869 2.00000 75 -10.0571 2.00000 76 -10.0558 2.00000 77 -10.0233 2.00000 78 -9.7954 2.00000 79 -9.7727 2.00000 80 -9.7488 2.00000 81 -9.7439 2.00000 82 -9.6581 2.00000 83 -9.6279 2.00000 84 -9.5065 2.00000 85 -9.1912 2.00000 86 -8.9007 2.00000 87 -8.7828 2.00000 88 -8.6920 2.00000 89 -8.5498 2.00000 90 -8.5046 2.00000 91 -8.4878 2.00000 92 -8.3860 2.00000 93 -8.3838 2.00000 94 -8.3240 2.00000 95 -8.2524 2.00000 96 -8.2425 2.00000 97 -8.1373 2.00000 98 -8.1138 2.00000 99 -8.0138 2.00000 100 -7.9928 2.00000 101 -7.9426 2.00000 102 -7.9326 2.00000 103 -7.9254 2.00000 104 -7.8980 2.00000 105 -7.8674 2.00000 106 -7.8517 2.00000 107 -7.7850 2.00000 108 -7.7746 2.00000 109 -7.7517 2.00000 110 -7.5660 2.00000 111 -7.5611 2.00000 112 -7.5293 2.00000 113 -7.5029 2.00000 114 -7.3490 2.00000 115 -7.2014 2.00000 116 -6.9886 2.00000 117 -6.8446 2.00000 118 -6.8208 2.00000 119 -6.8169 2.00000 120 -6.7882 2.00000 121 -6.7316 2.00000 122 -6.6974 2.00000 123 -6.5584 2.00000 124 -6.5395 2.00000 125 -6.3734 2.00000 126 -6.3568 2.00000 127 -6.2761 2.00000 128 -6.2693 2.00000 129 -6.2187 2.00000 130 -6.1103 2.00000 131 -6.0714 2.00000 132 -6.0120 2.00000 133 -5.4281 2.00000 134 -5.3904 2.00000 135 -5.3763 2.00000 136 -5.2667 2.00000 137 -5.1091 2.00000 138 -5.0442 2.00000 139 -4.9133 2.00000 140 -4.7950 2.00000 141 -4.5649 2.00000 142 -4.5379 2.00000 143 -4.4874 2.00000 144 -4.3274 2.00000 145 -4.3122 2.00000 146 -4.2224 2.00000 147 -3.9804 2.00000 148 -3.9597 2.00000 149 -3.8672 2.00000 150 -3.8545 2.00000 151 -3.7573 2.00000 152 -3.7403 2.00000 153 -3.5820 2.00000 154 -3.4711 2.00000 155 -2.5175 2.00000 156 -2.4646 2.00000 157 -2.3052 2.00000 158 -2.2021 2.00000 159 -2.0090 2.00000 160 -1.9873 2.00000 161 -1.4579 0.00000 162 -0.2145 0.00000 163 0.0291 0.00000 164 0.4383 0.00000 165 1.0233 0.00000 166 1.2630 0.00000 167 1.6358 0.00000 168 1.8398 0.00000 169 1.9504 0.00000 170 1.9887 0.00000 171 2.0412 0.00000 172 2.3221 0.00000 173 2.4560 0.00000 174 2.4646 0.00000 175 2.6529 0.00000 176 2.7496 0.00000 177 2.8855 0.00000 178 2.9088 0.00000 179 2.9398 0.00000 180 2.9888 0.00000 181 3.0215 0.00000 182 3.1753 0.00000 183 3.2547 0.00000 184 3.3111 0.00000 185 3.4358 0.00000 186 3.4688 0.00000 187 3.5179 0.00000 188 3.6995 0.00000 189 3.7448 0.00000 190 3.7753 0.00000 191 3.8406 0.00000 192 3.9455 0.00000 193 4.1029 0.00000 194 4.1179 0.00000 195 4.1541 0.00000 196 4.2035 0.00000 197 4.2429 0.00000 198 4.4534 0.00000 199 4.4735 0.00000 200 4.5492 0.00000 201 4.7417 0.00000 202 5.0450 0.00000 203 5.0461 0.00000 204 5.0617 0.00000 205 5.1393 0.00000 206 5.2004 0.00000 207 5.2035 0.00000 208 5.3086 0.00000 209 5.3145 0.00000 210 5.3692 0.00000 211 5.4391 0.00000 212 5.4917 0.00000 213 5.5055 0.00000 214 5.5542 0.00000 215 5.6208 0.00000 216 5.6587 0.00000 217 5.7211 0.00000 218 5.7791 0.00000 219 5.7908 0.00000 220 5.8168 0.00000 221 5.8364 0.00000 222 5.9328 0.00000 223 5.9755 0.00000 224 6.0356 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5554 2.00000 2 -28.5463 2.00000 3 -26.3300 2.00000 4 -26.3245 2.00000 5 -25.7332 2.00000 6 -25.6872 2.00000 7 -25.5371 2.00000 8 -25.4973 2.00000 9 -25.4035 2.00000 10 -25.2867 2.00000 11 -25.0949 2.00000 12 -25.0705 2.00000 13 -24.7042 2.00000 14 -24.6923 2.00000 15 -24.5020 2.00000 16 -24.4910 2.00000 17 -24.4711 2.00000 18 -24.4556 2.00000 19 -24.2482 2.00000 20 -24.2189 2.00000 21 -24.1582 2.00000 22 -24.0849 2.00000 23 -23.3458 2.00000 24 -23.3323 2.00000 25 -23.2356 2.00000 26 -23.2335 2.00000 27 -22.2009 2.00000 28 -22.2001 2.00000 29 -21.8999 2.00000 30 -21.8984 2.00000 31 -21.6457 2.00000 32 -21.6056 2.00000 33 -21.3173 2.00000 34 -21.2663 2.00000 35 -20.4294 2.00000 36 -20.3900 2.00000 37 -20.3513 2.00000 38 -20.3410 2.00000 39 -20.1370 2.00000 40 -20.1039 2.00000 41 -14.8377 2.00000 42 -14.6651 2.00000 43 -14.1751 2.00000 44 -14.1621 2.00000 45 -13.8912 2.00000 46 -13.8166 2.00000 47 -13.3680 2.00000 48 -13.2846 2.00000 49 -13.1107 2.00000 50 -13.0728 2.00000 51 -12.8128 2.00000 52 -12.7895 2.00000 53 -12.5955 2.00000 54 -12.5368 2.00000 55 -11.9920 2.00000 56 -11.9588 2.00000 57 -11.6337 2.00000 58 -11.5553 2.00000 59 -11.5390 2.00000 60 -11.3029 2.00000 61 -11.2800 2.00000 62 -11.2731 2.00000 63 -11.0387 2.00000 64 -10.9575 2.00000 65 -10.8574 2.00000 66 -10.8244 2.00000 67 -10.7869 2.00000 68 -10.6722 2.00000 69 -10.5734 2.00000 70 -10.5106 2.00000 71 -10.3182 2.00000 72 -10.2689 2.00000 73 -10.1446 2.00000 74 -10.1217 2.00000 75 -10.0821 2.00000 76 -10.0388 2.00000 77 -10.0140 2.00000 78 -9.9987 2.00000 79 -9.7571 2.00000 80 -9.7527 2.00000 81 -9.7291 2.00000 82 -9.6256 2.00000 83 -9.5698 2.00000 84 -9.4716 2.00000 85 -9.1558 2.00000 86 -8.9242 2.00000 87 -8.8406 2.00000 88 -8.7250 2.00000 89 -8.6022 2.00000 90 -8.5648 2.00000 91 -8.3953 2.00000 92 -8.3773 2.00000 93 -8.3389 2.00000 94 -8.3178 2.00000 95 -8.2472 2.00000 96 -8.2012 2.00000 97 -8.1534 2.00000 98 -8.1305 2.00000 99 -8.0874 2.00000 100 -8.0564 2.00000 101 -8.0419 2.00000 102 -8.0005 2.00000 103 -7.9740 2.00000 104 -7.8676 2.00000 105 -7.8524 2.00000 106 -7.8008 2.00000 107 -7.7909 2.00000 108 -7.7264 2.00000 109 -7.6810 2.00000 110 -7.5879 2.00000 111 -7.5475 2.00000 112 -7.5469 2.00000 113 -7.5036 2.00000 114 -7.5026 2.00000 115 -7.1301 2.00000 116 -7.0744 2.00000 117 -6.8582 2.00000 118 -6.8559 2.00000 119 -6.7843 2.00000 120 -6.7446 2.00000 121 -6.7384 2.00000 122 -6.7075 2.00000 123 -6.4663 2.00000 124 -6.4661 2.00000 125 -6.3870 2.00000 126 -6.3691 2.00000 127 -6.3198 2.00000 128 -6.2436 2.00000 129 -6.2172 2.00000 130 -6.2002 2.00000 131 -6.1245 2.00000 132 -6.1036 2.00000 133 -5.4624 2.00000 134 -5.4356 2.00000 135 -5.3493 2.00000 136 -5.2750 2.00000 137 -5.0761 2.00000 138 -5.0409 2.00000 139 -4.8841 2.00000 140 -4.8369 2.00000 141 -4.5605 2.00000 142 -4.5516 2.00000 143 -4.4217 2.00000 144 -4.3560 2.00000 145 -4.3219 2.00000 146 -4.2925 2.00000 147 -3.9969 2.00000 148 -3.9904 2.00000 149 -3.8473 2.00000 150 -3.8247 2.00000 151 -3.7596 2.00000 152 -3.7595 2.00000 153 -3.5446 2.00000 154 -3.4888 2.00000 155 -2.4914 2.00000 156 -2.4665 2.00000 157 -2.2767 2.00000 158 -2.2257 2.00000 159 -2.0101 2.00000 160 -1.9996 2.00000 161 -1.1017 0.00000 162 -0.3836 0.00000 163 0.3676 0.00000 164 0.5776 0.00000 165 0.7289 0.00000 166 1.2630 0.00000 167 1.4549 0.00000 168 1.7000 0.00000 169 1.8683 0.00000 170 1.9105 0.00000 171 2.1773 0.00000 172 2.3519 0.00000 173 2.4621 0.00000 174 2.4958 0.00000 175 2.5808 0.00000 176 2.7003 0.00000 177 2.8622 0.00000 178 2.8696 0.00000 179 3.0408 0.00000 180 3.0804 0.00000 181 3.1030 0.00000 182 3.1573 0.00000 183 3.3109 0.00000 184 3.3630 0.00000 185 3.4047 0.00000 186 3.4661 0.00000 187 3.5250 0.00000 188 3.5656 0.00000 189 3.7789 0.00000 190 3.8507 0.00000 191 3.9519 0.00000 192 3.9891 0.00000 193 4.2237 0.00000 194 4.2694 0.00000 195 4.3322 0.00000 196 4.3632 0.00000 197 4.3693 0.00000 198 4.5008 0.00000 199 4.6012 0.00000 200 4.6333 0.00000 201 4.7562 0.00000 202 4.7826 0.00000 203 4.8756 0.00000 204 5.0039 0.00000 205 5.0422 0.00000 206 5.0904 0.00000 207 5.1212 0.00000 208 5.2446 0.00000 209 5.2558 0.00000 210 5.3545 0.00000 211 5.4095 0.00000 212 5.4117 0.00000 213 5.5643 0.00000 214 5.5795 0.00000 215 5.6536 0.00000 216 5.6769 0.00000 217 5.7273 0.00000 218 5.7560 0.00000 219 5.8018 0.00000 220 5.8137 0.00000 221 5.8750 0.00000 222 5.9097 0.00000 223 6.0152 0.00000 224 6.0423 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5530 2.00000 2 -28.5530 2.00000 3 -26.3277 2.00000 4 -26.3277 2.00000 5 -25.6982 2.00000 6 -25.6982 2.00000 7 -25.5759 2.00000 8 -25.5759 2.00000 9 -25.2533 2.00000 10 -25.2533 2.00000 11 -25.1128 2.00000 12 -25.1128 2.00000 13 -24.6468 2.00000 14 -24.6468 2.00000 15 -24.4974 2.00000 16 -24.4974 2.00000 17 -24.4075 2.00000 18 -24.4075 2.00000 19 -24.3578 2.00000 20 -24.3578 2.00000 21 -24.1277 2.00000 22 -24.1277 2.00000 23 -23.3369 2.00000 24 -23.3369 2.00000 25 -23.2360 2.00000 26 -23.2360 2.00000 27 -22.2041 2.00000 28 -22.2041 2.00000 29 -21.8630 2.00000 30 -21.8630 2.00000 31 -21.6533 2.00000 32 -21.6533 2.00000 33 -21.3033 2.00000 34 -21.3033 2.00000 35 -20.4092 2.00000 36 -20.4092 2.00000 37 -20.3342 2.00000 38 -20.3342 2.00000 39 -20.1256 2.00000 40 -20.1256 2.00000 41 -14.7240 2.00000 42 -14.7240 2.00000 43 -14.1673 2.00000 44 -14.1673 2.00000 45 -13.6552 2.00000 46 -13.6552 2.00000 47 -13.4804 2.00000 48 -13.4804 2.00000 49 -12.9340 2.00000 50 -12.9340 2.00000 51 -12.8253 2.00000 52 -12.8253 2.00000 53 -12.6639 2.00000 54 -12.6639 2.00000 55 -11.9304 2.00000 56 -11.9304 2.00000 57 -11.7024 2.00000 58 -11.7024 2.00000 59 -11.5169 2.00000 60 -11.5169 2.00000 61 -11.2994 2.00000 62 -11.2994 2.00000 63 -11.0008 2.00000 64 -11.0008 2.00000 65 -10.8334 2.00000 66 -10.8334 2.00000 67 -10.7782 2.00000 68 -10.7782 2.00000 69 -10.5765 2.00000 70 -10.5765 2.00000 71 -10.3456 2.00000 72 -10.3456 2.00000 73 -10.1291 2.00000 74 -10.1291 2.00000 75 -10.0601 2.00000 76 -10.0601 2.00000 77 -9.8670 2.00000 78 -9.8670 2.00000 79 -9.7690 2.00000 80 -9.7690 2.00000 81 -9.6999 2.00000 82 -9.6999 2.00000 83 -9.5971 2.00000 84 -9.5971 2.00000 85 -9.0182 2.00000 86 -9.0182 2.00000 87 -8.7225 2.00000 88 -8.7225 2.00000 89 -8.5301 2.00000 90 -8.5301 2.00000 91 -8.4764 2.00000 92 -8.4764 2.00000 93 -8.3358 2.00000 94 -8.3358 2.00000 95 -8.2076 2.00000 96 -8.2076 2.00000 97 -8.1546 2.00000 98 -8.1546 2.00000 99 -8.0423 2.00000 100 -8.0423 2.00000 101 -7.9946 2.00000 102 -7.9946 2.00000 103 -7.8775 2.00000 104 -7.8775 2.00000 105 -7.7961 2.00000 106 -7.7961 2.00000 107 -7.7589 2.00000 108 -7.7589 2.00000 109 -7.6251 2.00000 110 -7.6251 2.00000 111 -7.5271 2.00000 112 -7.5271 2.00000 113 -7.5020 2.00000 114 -7.5020 2.00000 115 -7.1423 2.00000 116 -7.1423 2.00000 117 -6.9041 2.00000 118 -6.9041 2.00000 119 -6.7526 2.00000 120 -6.7526 2.00000 121 -6.7257 2.00000 122 -6.7257 2.00000 123 -6.4841 2.00000 124 -6.4841 2.00000 125 -6.3484 2.00000 126 -6.3484 2.00000 127 -6.2492 2.00000 128 -6.2492 2.00000 129 -6.2086 2.00000 130 -6.2086 2.00000 131 -6.0472 2.00000 132 -6.0472 2.00000 133 -5.3881 2.00000 134 -5.3881 2.00000 135 -5.3203 2.00000 136 -5.3203 2.00000 137 -5.0848 2.00000 138 -5.0848 2.00000 139 -4.8459 2.00000 140 -4.8459 2.00000 141 -4.5393 2.00000 142 -4.5393 2.00000 143 -4.3801 2.00000 144 -4.3801 2.00000 145 -4.3190 2.00000 146 -4.3190 2.00000 147 -3.9840 2.00000 148 -3.9840 2.00000 149 -3.8301 2.00000 150 -3.8301 2.00000 151 -3.7794 2.00000 152 -3.7794 2.00000 153 -3.5204 2.00000 154 -3.5204 2.00000 155 -2.4836 2.00000 156 -2.4836 2.00000 157 -2.2536 2.00000 158 -2.2536 2.00000 159 -2.0028 2.00000 160 -2.0028 2.00000 161 -1.0205 0.00000 162 -1.0205 0.00000 163 0.4245 0.00000 164 0.4245 0.00000 165 1.2635 0.00000 166 1.2635 0.00000 167 1.5946 0.00000 168 1.5946 0.00000 169 1.9833 0.00000 170 1.9833 0.00000 171 2.2079 0.00000 172 2.2079 0.00000 173 2.5169 0.00000 174 2.5169 0.00000 175 2.6507 0.00000 176 2.6507 0.00000 177 2.8795 0.00000 178 2.8795 0.00000 179 2.9722 0.00000 180 2.9722 0.00000 181 3.0990 0.00000 182 3.0990 0.00000 183 3.2116 0.00000 184 3.2116 0.00000 185 3.4786 0.00000 186 3.4786 0.00000 187 3.5696 0.00000 188 3.5696 0.00000 189 3.6607 0.00000 190 3.6607 0.00000 191 3.8947 0.00000 192 3.8947 0.00000 193 4.2652 0.00000 194 4.2652 0.00000 195 4.3573 0.00000 196 4.3573 0.00000 197 4.4780 0.00000 198 4.4780 0.00000 199 4.6126 0.00000 200 4.6126 0.00000 201 4.8266 0.00000 202 4.8266 0.00000 203 4.9181 0.00000 204 4.9181 0.00000 205 4.9953 0.00000 206 4.9953 0.00000 207 5.2141 0.00000 208 5.2141 0.00000 209 5.2718 0.00000 210 5.2718 0.00000 211 5.4547 0.00000 212 5.4547 0.00000 213 5.5034 0.00000 214 5.5034 0.00000 215 5.6008 0.00000 216 5.6008 0.00000 217 5.7406 0.00000 218 5.7406 0.00000 219 5.8771 0.00000 220 5.8771 0.00000 221 5.9225 0.00000 222 5.9225 0.00000 223 6.0176 0.00000 224 6.0176 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5509 2.00000 2 -28.5508 2.00000 3 -26.3283 2.00000 4 -26.3260 2.00000 5 -25.6924 2.00000 6 -25.6787 2.00000 7 -25.6017 2.00000 8 -25.5900 2.00000 9 -25.2467 2.00000 10 -25.2312 2.00000 11 -25.1344 2.00000 12 -25.1304 2.00000 13 -24.7110 2.00000 14 -24.7045 2.00000 15 -24.4974 2.00000 16 -24.4956 2.00000 17 -24.4679 2.00000 18 -24.4526 2.00000 19 -24.2375 2.00000 20 -24.2325 2.00000 21 -24.1183 2.00000 22 -24.1144 2.00000 23 -23.3451 2.00000 24 -23.3324 2.00000 25 -23.2352 2.00000 26 -23.2349 2.00000 27 -22.2016 2.00000 28 -22.1995 2.00000 29 -21.9082 2.00000 30 -21.8955 2.00000 31 -21.6364 2.00000 32 -21.6026 2.00000 33 -21.3202 2.00000 34 -21.2700 2.00000 35 -20.4332 2.00000 36 -20.3865 2.00000 37 -20.3512 2.00000 38 -20.3407 2.00000 39 -20.1441 2.00000 40 -20.0968 2.00000 41 -14.7813 2.00000 42 -14.7573 2.00000 43 -14.1737 2.00000 44 -14.1610 2.00000 45 -13.7653 2.00000 46 -13.7583 2.00000 47 -13.4356 2.00000 48 -13.4024 2.00000 49 -13.1137 2.00000 50 -13.0789 2.00000 51 -12.8333 2.00000 52 -12.7929 2.00000 53 -12.5714 2.00000 54 -12.5678 2.00000 55 -11.8866 2.00000 56 -11.8056 2.00000 57 -11.7182 2.00000 58 -11.6928 2.00000 59 -11.4867 2.00000 60 -11.3372 2.00000 61 -11.3366 2.00000 62 -11.1837 2.00000 63 -11.0289 2.00000 64 -10.9596 2.00000 65 -10.8667 2.00000 66 -10.8465 2.00000 67 -10.8026 2.00000 68 -10.6949 2.00000 69 -10.6192 2.00000 70 -10.4347 2.00000 71 -10.3020 2.00000 72 -10.2401 2.00000 73 -10.1257 2.00000 74 -10.1245 2.00000 75 -10.0765 2.00000 76 -10.0271 2.00000 77 -10.0210 2.00000 78 -9.9884 2.00000 79 -9.7291 2.00000 80 -9.7285 2.00000 81 -9.7119 2.00000 82 -9.6930 2.00000 83 -9.5556 2.00000 84 -9.5471 2.00000 85 -9.1025 2.00000 86 -9.0572 2.00000 87 -8.7706 2.00000 88 -8.7643 2.00000 89 -8.6428 2.00000 90 -8.5756 2.00000 91 -8.3957 2.00000 92 -8.3677 2.00000 93 -8.3242 2.00000 94 -8.3091 2.00000 95 -8.2295 2.00000 96 -8.2103 2.00000 97 -8.1470 2.00000 98 -8.1410 2.00000 99 -8.1303 2.00000 100 -8.0889 2.00000 101 -8.0185 2.00000 102 -8.0005 2.00000 103 -7.9065 2.00000 104 -7.8811 2.00000 105 -7.8021 2.00000 106 -7.7935 2.00000 107 -7.7008 2.00000 108 -7.6863 2.00000 109 -7.6539 2.00000 110 -7.6055 2.00000 111 -7.5954 2.00000 112 -7.5221 2.00000 113 -7.5052 2.00000 114 -7.4654 2.00000 115 -7.2295 2.00000 116 -7.0802 2.00000 117 -7.0141 2.00000 118 -6.7961 2.00000 119 -6.7888 2.00000 120 -6.7475 2.00000 121 -6.7351 2.00000 122 -6.6839 2.00000 123 -6.5032 2.00000 124 -6.4171 2.00000 125 -6.3990 2.00000 126 -6.3286 2.00000 127 -6.3209 2.00000 128 -6.2632 2.00000 129 -6.2186 2.00000 130 -6.2176 2.00000 131 -6.1112 2.00000 132 -6.1082 2.00000 133 -5.4912 2.00000 134 -5.4026 2.00000 135 -5.3356 2.00000 136 -5.2573 2.00000 137 -5.0690 2.00000 138 -5.0381 2.00000 139 -4.8991 2.00000 140 -4.8584 2.00000 141 -4.5825 2.00000 142 -4.4869 2.00000 143 -4.4537 2.00000 144 -4.3779 2.00000 145 -4.3047 2.00000 146 -4.2901 2.00000 147 -3.9916 2.00000 148 -3.9846 2.00000 149 -3.8758 2.00000 150 -3.8056 2.00000 151 -3.7743 2.00000 152 -3.7663 2.00000 153 -3.5263 2.00000 154 -3.4910 2.00000 155 -2.5015 2.00000 156 -2.4640 2.00000 157 -2.2881 2.00000 158 -2.2098 2.00000 159 -2.0138 2.00000 160 -1.9916 2.00000 161 -0.7925 0.00000 162 -0.7159 0.00000 163 0.3051 0.00000 164 0.3172 0.00000 165 1.0353 0.00000 166 1.0567 0.00000 167 1.5361 0.00000 168 1.7197 0.00000 169 2.0603 0.00000 170 2.1046 0.00000 171 2.2702 0.00000 172 2.3173 0.00000 173 2.4286 0.00000 174 2.5611 0.00000 175 2.6933 0.00000 176 2.7147 0.00000 177 2.7977 0.00000 178 2.9122 0.00000 179 3.0438 0.00000 180 3.1051 0.00000 181 3.1203 0.00000 182 3.1543 0.00000 183 3.2609 0.00000 184 3.2839 0.00000 185 3.3476 0.00000 186 3.4685 0.00000 187 3.5373 0.00000 188 3.5693 0.00000 189 3.6604 0.00000 190 3.6934 0.00000 191 3.9347 0.00000 192 3.9507 0.00000 193 4.1492 0.00000 194 4.1551 0.00000 195 4.2967 0.00000 196 4.3998 0.00000 197 4.5142 0.00000 198 4.5273 0.00000 199 4.6595 0.00000 200 4.6722 0.00000 201 4.7815 0.00000 202 4.8240 0.00000 203 4.8430 0.00000 204 4.9459 0.00000 205 4.9539 0.00000 206 4.9914 0.00000 207 5.0759 0.00000 208 5.1681 0.00000 209 5.1991 0.00000 210 5.3230 0.00000 211 5.4095 0.00000 212 5.4605 0.00000 213 5.5599 0.00000 214 5.5928 0.00000 215 5.6291 0.00000 216 5.6348 0.00000 217 5.6653 0.00000 218 5.7066 0.00000 219 5.7617 0.00000 220 5.8394 0.00000 221 5.8469 0.00000 222 5.9048 0.00000 223 5.9240 0.00000 224 5.9697 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.976 -0.003 0.011 -0.007 -0.006 0.023 -0.014 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.002 -0.007 -0.001 0.001 6.909 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.347 0.002 -0.001 14.570 0.003 -0.004 -0.014 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.004 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.002 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.002 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288842 Edisp (eV): -5.35388 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79632.62050 80067.16671-86594.40494 -386.17936 368.53961 334.78135 Hartree 84414.91281 84746.82922-78813.75958 -207.56288 176.08421 198.98581 E(xc) -1470.79068 -1470.10927 -1473.63727 -0.91815 1.01507 0.89894 Local ************************161045.53581 561.18763 -505.39829 -507.41276 n-local -843.19955 -834.76330 -857.19240 -2.38722 0.53435 0.99094 augment 207.62775 208.34936 219.75456 2.07831 -2.55889 -1.58838 Kinetic 6077.19735 6073.22218 6263.89097 34.24529 -37.75861 -27.14314 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80532 -6.66181 -5.92987 0.11724 -0.07408 -0.01175 ------------------------------------------------------------------------------------- Total 3.67886 0.14441 -3.00406 0.58086 0.38337 -0.49899 in kB 3.17560 0.12465 -2.59311 0.50140 0.33093 -0.43073 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.384E+01 0.410E+00 0.147E+03 -.306E+01 -.834E-01 -.148E+03 -.800E+00 -.345E+00 0.139E+01 -.528E-03 -.252E-04 0.908E-03 0.384E+01 0.410E+00 0.147E+03 -.306E+01 -.834E-01 -.148E+03 -.800E+00 -.345E+00 0.139E+01 -.528E-03 -.252E-04 0.908E-03 -.160E+01 0.106E+01 -.282E+03 0.139E+01 -.169E+01 0.281E+03 0.220E+00 0.611E+00 0.106E+01 -.244E-03 0.207E-04 -.221E-02 -.160E+01 0.106E+01 -.282E+03 0.139E+01 -.169E+01 0.281E+03 0.220E+00 0.611E+00 0.106E+01 -.244E-03 0.207E-04 -.221E-02 -.660E+01 -.557E+01 -.293E+03 0.547E+01 0.710E+01 0.287E+03 0.113E+01 -.150E+01 0.585E+01 -.606E-03 -.173E-02 -.207E-02 0.312E+01 0.377E+01 0.995E+03 -.430E+01 -.665E+01 -.100E+04 0.121E+01 0.282E+01 0.585E+01 0.717E-02 -.248E-02 0.111E-01 -.660E+01 -.557E+01 -.293E+03 0.547E+01 0.710E+01 0.287E+03 0.113E+01 -.150E+01 0.585E+01 -.606E-03 -.173E-02 -.207E-02 0.312E+01 0.377E+01 0.995E+03 -.430E+01 -.665E+01 -.100E+04 0.121E+01 0.282E+01 0.585E+01 0.717E-02 -.248E-02 0.111E-01 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 0.554E-03 -.826E-03 -.170E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.253E+02 0.201E+02 0.116E-01 -.701E-02 0.935E-02 -.187E+03 0.114E+03 -.190E+03 0.222E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.931E+01 0.554E-03 -.826E-03 -.170E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.334E+02 -.253E+02 0.201E+02 0.116E-01 -.701E-02 0.935E-02 -.765E+01 -.851E+02 -.871E+03 0.872E+01 0.954E+02 0.902E+03 -.105E+01 -.103E+02 -.306E+02 0.875E-04 -.827E-05 -.252E-02 -.195E+02 0.236E+03 0.125E+04 0.233E+02 -.278E+03 -.128E+04 -.385E+01 0.424E+02 0.322E+02 0.660E-03 0.141E-02 0.588E-02 -.765E+01 -.851E+02 -.871E+03 0.872E+01 0.954E+02 0.902E+03 -.105E+01 -.103E+02 -.306E+02 0.875E-04 -.827E-05 -.252E-02 -.195E+02 0.236E+03 0.125E+04 0.233E+02 -.278E+03 -.128E+04 -.385E+01 0.424E+02 0.322E+02 0.660E-03 0.141E-02 0.588E-02 -.201E+01 -.207E+03 0.230E+02 0.200E+01 0.249E+03 -.527E+02 0.238E-01 -.415E+02 0.298E+02 0.444E-04 0.928E-03 -.221E-02 0.638E+02 0.100E+03 0.477E+03 -.693E+02 -.113E+03 -.447E+03 0.543E+01 0.135E+02 -.297E+02 0.126E-02 0.594E-03 0.410E-02 -.201E+01 -.207E+03 0.230E+02 0.200E+01 0.249E+03 -.527E+02 0.238E-01 -.415E+02 0.298E+02 0.444E-04 0.928E-03 -.221E-02 0.638E+02 0.100E+03 0.477E+03 -.693E+02 -.113E+03 -.447E+03 0.543E+01 0.135E+02 -.297E+02 0.126E-02 0.594E-03 0.410E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.959E+01 0.563E-03 -.385E-03 -.193E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.718E+01 0.381E-03 -.793E-03 0.566E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.959E+01 0.563E-03 -.385E-03 -.193E-02 -.232E+03 -.107E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.718E+01 0.381E-03 -.793E-03 0.566E-02 -.107E+02 -.168E+02 0.200E+03 -.179E+01 0.104E+02 -.236E+03 0.125E+02 0.646E+01 0.359E+02 0.937E-03 0.233E-04 0.109E-02 0.210E+02 0.285E+02 0.605E+03 -.123E+02 -.397E+02 -.577E+03 -.871E+01 0.113E+02 -.272E+02 0.184E-02 -.173E-02 0.439E-02 -.107E+02 -.168E+02 0.200E+03 -.179E+01 0.104E+02 -.236E+03 0.125E+02 0.646E+01 0.359E+02 0.937E-03 0.233E-04 0.109E-02 0.210E+02 0.285E+02 0.605E+03 -.123E+02 -.397E+02 -.577E+03 -.871E+01 0.113E+02 -.272E+02 0.184E-02 -.173E-02 0.439E-02 -.327E+02 0.415E+02 0.944E+02 0.674E+02 -.541E+02 -.737E+02 -.347E+02 0.127E+02 -.207E+02 -.165E-03 -.376E-02 0.335E-03 0.478E+02 -.548E+02 0.754E+03 -.723E+02 0.637E+02 -.745E+03 0.245E+02 -.885E+01 -.943E+01 0.770E-03 0.526E-03 0.413E-02 -.327E+02 0.415E+02 0.944E+02 0.674E+02 -.541E+02 -.737E+02 -.347E+02 0.127E+02 -.207E+02 -.165E-03 -.376E-02 0.335E-03 0.478E+02 -.548E+02 0.754E+03 -.723E+02 0.637E+02 -.745E+03 0.245E+02 -.885E+01 -.943E+01 0.770E-03 0.526E-03 0.413E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.216E+02 -.109E+02 -.292E+02 0.511E-03 0.503E-03 0.165E-02 -.559E+02 -.123E+02 0.510E+03 0.414E+02 -.770E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.136E-02 0.101E-02 0.382E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.216E+02 -.109E+02 -.292E+02 0.511E-03 0.503E-03 0.165E-02 -.559E+02 -.123E+02 0.510E+03 0.414E+02 -.770E+00 -.484E+03 0.145E+02 0.130E+02 -.263E+02 0.136E-02 0.101E-02 0.382E-02 0.121E+01 -.498E+01 -.770E+03 -.189E+02 0.702E+01 0.798E+03 0.177E+02 -.202E+01 -.280E+02 -.158E-02 0.794E-03 -.291E-02 0.370E+02 0.242E+01 -.109E+04 -.576E+02 0.135E+02 0.112E+04 0.206E+02 -.160E+02 -.289E+02 0.122E-03 -.226E-02 -.779E-02 0.121E+01 -.498E+01 -.770E+03 -.189E+02 0.702E+01 0.798E+03 0.177E+02 -.202E+01 -.280E+02 -.158E-02 0.794E-03 -.291E-02 0.370E+02 0.242E+01 -.109E+04 -.576E+02 0.135E+02 0.112E+04 0.206E+02 -.160E+02 -.289E+02 0.122E-03 -.226E-02 -.779E-02 0.144E+01 -.170E+00 -.774E+03 0.156E+02 0.307E+01 0.801E+03 -.171E+02 -.289E+01 -.267E+02 -.197E-02 -.117E-02 -.450E-02 -.346E+02 0.923E+01 -.108E+04 0.561E+02 0.866E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.156E-02 0.182E-02 -.557E-02 0.144E+01 -.170E+00 -.774E+03 0.156E+02 0.307E+01 0.801E+03 -.171E+02 -.289E+01 -.267E+02 -.197E-02 -.117E-02 -.450E-02 -.346E+02 0.923E+01 -.108E+04 0.561E+02 0.866E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.156E-02 0.182E-02 -.557E-02 -.404E+02 -.178E+02 -.111E+04 0.721E+02 0.136E+02 0.108E+04 -.317E+02 0.421E+01 0.273E+02 -.620E-02 0.501E-02 -.909E-02 0.383E+01 -.693E+01 -.399E+03 -.244E+01 0.212E+02 0.425E+03 -.138E+01 -.143E+02 -.255E+02 -.116E-02 0.295E-03 -.246E-02 -.404E+02 -.178E+02 -.111E+04 0.721E+02 0.136E+02 0.108E+04 -.317E+02 0.421E+01 0.273E+02 -.620E-02 0.501E-02 -.909E-02 0.383E+01 -.693E+01 -.399E+03 -.244E+01 0.212E+02 0.425E+03 -.138E+01 -.143E+02 -.255E+02 -.116E-02 0.295E-03 -.246E-02 0.130E+02 -.536E+02 -.234E+02 -.151E+02 0.600E+02 0.283E+02 0.217E+01 -.637E+01 -.494E+01 -.489E-04 0.156E-03 0.117E-03 0.192E+01 0.125E+02 0.173E+03 -.143E+00 -.154E+02 -.178E+03 -.179E+01 0.287E+01 0.438E+01 -.567E-03 0.104E-02 0.278E-02 0.130E+02 -.536E+02 -.234E+02 -.151E+02 0.600E+02 0.283E+02 0.217E+01 -.637E+01 -.494E+01 -.489E-04 0.156E-03 0.117E-03 0.192E+01 0.125E+02 0.173E+03 -.143E+00 -.154E+02 -.178E+03 -.179E+01 0.287E+01 0.438E+01 -.567E-03 0.104E-02 0.278E-02 -.482E+02 0.284E+02 -.711E+01 0.543E+02 -.327E+02 0.107E+02 -.604E+01 0.427E+01 -.358E+01 0.569E-04 0.493E-04 0.342E-04 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.295E+02 -.144E+03 0.540E+01 -.510E+01 0.260E+01 -.811E-04 0.206E-03 0.118E-02 -.482E+02 0.284E+02 -.711E+01 0.543E+02 -.327E+02 0.107E+02 -.604E+01 0.427E+01 -.358E+01 0.569E-04 0.493E-04 0.342E-04 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.295E+02 -.144E+03 0.540E+01 -.510E+01 0.260E+01 -.811E-04 0.206E-03 0.118E-02 0.567E+02 0.475E+02 0.646E+02 -.626E+02 -.522E+02 -.681E+02 0.590E+01 0.463E+01 0.357E+01 0.365E-03 0.283E-04 0.210E-03 -.360E+02 -.232E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.622E+01 -.377E+01 -.559E+00 0.882E-03 0.445E-03 0.822E-03 0.567E+02 0.475E+02 0.646E+02 -.626E+02 -.522E+02 -.681E+02 0.590E+01 0.463E+01 0.357E+01 0.365E-03 0.283E-04 0.210E-03 -.360E+02 -.232E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.622E+01 -.377E+01 -.559E+00 0.882E-03 0.445E-03 0.822E-03 0.254E+02 -.606E+02 0.195E+02 -.281E+02 0.681E+02 -.197E+02 0.275E+01 -.753E+01 0.268E+00 -.231E-04 -.269E-03 0.903E-04 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.818E+00 0.570E+01 0.462E+01 0.747E-04 -.777E-03 0.402E-03 0.254E+02 -.606E+02 0.195E+02 -.281E+02 0.681E+02 -.197E+02 0.275E+01 -.753E+01 0.268E+00 -.231E-04 -.269E-03 0.903E-04 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.818E+00 0.570E+01 0.462E+01 0.747E-04 -.777E-03 0.402E-03 -.697E+02 -.157E+02 0.696E+02 0.772E+02 0.165E+02 -.722E+02 -.749E+01 -.846E+00 0.264E+01 -.326E-04 -.126E-03 0.178E-03 -.666E+00 -.310E+01 0.159E+03 -.248E+01 0.365E+01 -.164E+03 0.316E+01 -.534E+00 0.455E+01 -.348E-03 0.506E-04 0.493E-03 -.697E+02 -.157E+02 0.696E+02 0.772E+02 0.165E+02 -.722E+02 -.749E+01 -.846E+00 0.264E+01 -.326E-04 -.126E-03 0.178E-03 -.666E+00 -.310E+01 0.159E+03 -.248E+01 0.365E+01 -.164E+03 0.316E+01 -.534E+00 0.455E+01 -.348E-03 0.506E-04 0.493E-03 0.286E+02 0.270E+02 0.812E+02 -.307E+02 -.309E+02 -.850E+02 0.208E+01 0.387E+01 0.372E+01 -.249E-03 -.616E-03 -.338E-03 -.610E+02 -.338E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.691E+01 -.382E+01 0.164E+01 -.478E-03 -.410E-04 0.737E-03 0.286E+02 0.270E+02 0.812E+02 -.307E+02 -.309E+02 -.850E+02 0.208E+01 0.387E+01 0.372E+01 -.249E-03 -.616E-03 -.338E-03 -.610E+02 -.338E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.691E+01 -.382E+01 0.164E+01 -.478E-03 -.410E-04 0.737E-03 0.216E+01 -.202E+02 -.424E+02 -.326E+01 0.244E+02 0.368E+02 0.111E+01 -.421E+01 0.564E+01 -.886E-04 -.101E-03 -.228E-03 0.179E+02 0.612E+02 -.145E+03 -.183E+02 -.682E+02 0.143E+03 0.425E+00 0.707E+01 0.273E+01 0.158E-03 -.336E-03 -.103E-02 0.216E+01 -.202E+02 -.424E+02 -.326E+01 0.244E+02 0.368E+02 0.111E+01 -.421E+01 0.564E+01 -.886E-04 -.101E-03 -.228E-03 0.179E+02 0.612E+02 -.145E+03 -.183E+02 -.682E+02 0.143E+03 0.425E+00 0.707E+01 0.273E+01 0.158E-03 -.336E-03 -.103E-02 -.488E+02 0.145E+02 -.107E+03 0.550E+02 -.186E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 -.258E-03 0.218E-03 -.546E-03 -.502E+02 -.202E+02 -.150E+03 0.565E+02 0.227E+02 0.147E+03 -.632E+01 -.246E+01 0.310E+01 0.378E-03 -.730E-04 -.108E-02 -.488E+02 0.145E+02 -.107E+03 0.550E+02 -.186E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 -.258E-03 0.218E-03 -.546E-03 -.502E+02 -.202E+02 -.150E+03 0.565E+02 0.227E+02 0.147E+03 -.632E+01 -.246E+01 0.310E+01 0.378E-03 -.730E-04 -.108E-02 0.477E+02 0.157E+02 -.106E+03 -.537E+02 -.198E+02 0.105E+03 0.603E+01 0.406E+01 0.142E+01 0.529E-04 -.680E-04 -.546E-03 0.513E+02 -.170E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.646E+01 -.226E+01 0.320E+01 0.120E-03 0.827E-04 -.851E-03 0.477E+02 0.157E+02 -.106E+03 -.537E+02 -.198E+02 0.105E+03 0.603E+01 0.406E+01 0.142E+01 0.529E-04 -.680E-04 -.546E-03 0.513E+02 -.170E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.646E+01 -.226E+01 0.320E+01 0.120E-03 0.827E-04 -.851E-03 -.279E+01 -.142E+02 -.447E+02 0.389E+01 0.180E+02 0.394E+02 -.112E+01 -.380E+01 0.535E+01 0.817E-04 0.104E-03 -.728E-03 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.170E+00 0.748E+01 0.202E+01 -.932E-04 0.271E-04 -.104E-02 -.279E+01 -.142E+02 -.447E+02 0.389E+01 0.180E+02 0.394E+02 -.112E+01 -.380E+01 0.535E+01 0.817E-04 0.104E-03 -.728E-03 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.170E+00 0.748E+01 0.202E+01 -.932E-04 0.271E-04 -.104E-02 0.465E+02 -.669E+02 -.198E+03 -.514E+02 0.738E+02 0.198E+03 0.486E+01 -.682E+01 -.623E+00 -.523E-03 0.263E-03 -.115E-02 0.390E+02 0.105E+02 -.312E+01 -.457E+02 -.120E+02 -.102E+01 0.667E+01 0.151E+01 0.411E+01 0.500E-04 0.957E-04 -.263E-03 0.465E+02 -.669E+02 -.198E+03 -.514E+02 0.738E+02 0.198E+03 0.486E+01 -.682E+01 -.623E+00 -.523E-03 0.263E-03 -.115E-02 0.390E+02 0.105E+02 -.312E+01 -.457E+02 -.120E+02 -.102E+01 0.667E+01 0.151E+01 0.411E+01 0.500E-04 0.957E-04 -.263E-03 0.147E+02 0.483E+02 -.249E+03 -.162E+02 -.535E+02 0.256E+03 0.149E+01 0.522E+01 -.647E+01 -.169E-03 -.550E-03 -.518E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.971E+00 -.631E+01 0.255E+01 0.399E+01 -.792E-04 -.254E-04 -.219E-03 0.147E+02 0.483E+02 -.249E+03 -.162E+02 -.535E+02 0.256E+03 0.149E+01 0.522E+01 -.647E+01 -.169E-03 -.550E-03 -.518E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.971E+00 -.631E+01 0.255E+01 0.399E+01 -.792E-04 -.254E-04 -.219E-03 ----------------------------------------------------------------------------------------------- 0.712E+01 0.219E+02 0.157E+03 0.782E-13 0.128E-12 0.119E-11 -.718E+01 -.219E+02 -.157E+03 0.261E-01 -.189E-01 0.119E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13080 -0.16646 15.15290 -0.005199 -0.007968 0.002039 3.47443 4.78384 15.15290 -0.005199 -0.007968 0.002039 6.87452 9.14584 21.21913 0.008565 -0.019354 -0.005699 3.26928 4.19555 21.21913 0.008565 -0.019354 -0.005699 3.20574 8.19769 19.00628 0.006958 0.022009 -0.056682 3.93638 1.49120 12.67177 0.047865 -0.066367 -0.011415 6.81097 3.24740 19.00628 0.006958 0.022009 -0.056682 0.33115 6.44150 12.67177 0.047865 -0.066367 -0.011415 0.83899 2.44347 18.80636 -0.013317 0.027370 0.005909 6.44448 7.36299 12.31189 -0.028052 0.020128 -0.002485 4.44422 7.39377 18.80636 -0.013317 0.027370 0.005909 2.83925 2.41269 12.31189 -0.028052 0.020128 -0.002485 3.25514 8.72044 20.48905 0.009971 -0.009642 -0.003583 4.04688 0.31621 11.83957 -0.000412 0.041565 0.032415 6.86038 3.77015 20.48905 0.009971 -0.009642 -0.003583 0.44164 5.26650 11.83957 -0.000412 0.041565 0.032415 3.12658 9.36781 18.15910 0.018428 -0.049537 0.041336 3.66789 0.99663 14.14381 -0.013402 0.005766 -0.005002 6.73181 4.41752 18.15910 0.018428 -0.049537 0.041336 0.06265 5.94693 14.14381 -0.013402 0.005766 -0.005002 2.03148 7.30215 18.89538 -0.019775 -0.012124 0.011235 5.23138 2.27090 12.75415 -0.024897 -0.007732 -0.008714 5.63672 2.35186 18.89538 -0.019775 -0.012124 0.011235 1.62614 7.22119 12.75415 -0.024897 -0.007732 -0.008714 1.19077 0.62908 16.57665 -0.004752 0.003033 -0.000448 5.51918 8.74197 14.21006 0.022735 -0.004903 0.015828 4.79600 5.57938 16.57665 -0.004752 0.003033 -0.000448 1.91395 3.79168 14.21006 0.022735 -0.004903 0.015828 1.91424 5.06256 16.65355 -0.027660 0.048011 -0.007784 4.95467 4.64156 13.85476 0.018601 0.012248 -0.000595 5.51947 0.11227 16.65355 -0.027660 0.048011 -0.007784 1.34943 9.59185 13.85476 0.018601 0.012248 -0.000595 0.60643 7.73944 15.89337 0.005341 0.002850 0.019145 6.76348 1.87267 14.71583 0.006670 -0.012335 0.022823 4.21167 2.78914 15.89337 0.005341 0.002850 0.019145 3.15825 6.82296 14.71583 0.006670 -0.012335 0.022823 1.20989 0.58653 20.67367 0.001948 0.002411 -0.027438 1.16807 7.85709 21.97654 -0.008826 -0.017902 0.000077 4.81513 5.53682 20.67367 0.001948 0.002411 -0.027438 4.77330 2.90679 21.97654 -0.008826 -0.017902 0.000077 1.69405 5.50909 20.70884 -0.005138 -0.001102 -0.041808 1.77103 2.92710 21.97366 -0.008781 -0.004340 -0.000386 5.29929 0.55879 20.70884 -0.005138 -0.001102 -0.041808 5.37626 7.87739 21.97366 -0.008781 -0.004340 -0.000386 3.27667 5.17795 23.12217 0.001000 0.001683 0.007588 3.25806 3.39474 19.38336 0.009012 0.005826 -0.002451 6.88190 0.22765 23.12217 0.001000 0.001683 0.007588 6.86329 8.34504 19.38336 0.009012 0.005826 -0.002451 0.95044 1.36247 17.16978 0.014650 -0.003942 0.004992 5.86521 8.19941 13.38373 -0.003543 -0.003657 -0.006957 4.55568 6.31276 17.16978 0.014650 -0.003942 0.004992 2.25998 3.24911 13.38373 -0.003543 -0.003657 -0.006957 1.90477 0.13268 17.02337 -0.002390 0.004223 0.003357 4.84760 9.38598 13.87522 -0.010477 0.002065 -0.022047 5.51001 5.08297 17.02337 -0.002390 0.004223 0.003357 1.24236 4.43568 13.87522 -0.010477 0.002065 -0.022047 1.20768 4.53407 16.23330 0.003206 0.013392 -0.003740 5.81462 5.14657 13.92522 0.004747 0.011818 0.008704 4.81292 9.48436 16.23330 0.003206 0.013392 -0.003740 2.20938 0.19628 13.92522 0.004747 0.011818 0.008704 1.56079 5.98205 16.60945 0.016768 -0.053981 0.001874 5.08008 3.86346 13.23997 -0.008512 -0.028913 -0.011304 5.16603 1.03176 16.60945 0.016768 -0.053981 0.001874 1.47484 8.81376 13.23997 -0.008512 -0.028913 -0.011304 1.53065 7.83997 15.56457 0.002959 0.009376 0.000039 6.17006 1.98523 13.86178 -0.005884 0.006750 -0.013375 5.13589 2.88967 15.56457 0.002959 0.009376 0.000039 2.56482 6.93552 13.86178 -0.005884 0.006750 -0.013375 0.26076 7.03749 15.20128 -0.011541 -0.002636 -0.006489 0.39263 2.33905 14.50546 0.012896 0.011422 -0.006283 3.86599 2.08720 15.20128 -0.011541 -0.002636 -0.006489 3.99786 7.28934 14.50546 0.012896 0.011422 -0.006283 1.06043 1.17928 19.87130 0.000621 -0.011680 0.027388 1.12098 6.93400 21.60686 0.000656 0.018439 0.001841 4.66567 6.12958 19.87130 0.000621 -0.011680 0.027388 4.72621 1.98371 21.60686 0.000656 0.018439 0.001841 2.02694 0.04977 20.48010 -0.000709 0.002881 -0.004440 2.01145 8.17637 21.54750 0.001742 0.013280 -0.005556 5.63218 5.00007 20.48010 -0.000709 0.002881 -0.004440 5.61668 3.22607 21.54750 0.001742 0.013280 -0.005556 0.88443 4.96053 20.50673 0.001860 0.006735 0.001735 0.92256 3.21627 21.54025 0.008639 0.016777 0.006625 4.48967 0.01023 20.50673 0.001860 0.006735 0.001735 4.52779 8.16657 21.54025 0.008639 0.016777 0.006625 1.85709 6.09467 19.89012 -0.002903 -0.012835 0.024871 1.78843 1.97399 21.70090 0.000750 0.011542 0.009407 5.46232 1.14438 19.89012 -0.002903 -0.012835 0.024871 5.39366 6.92429 21.70090 0.000750 0.011542 0.009407 2.69823 5.95662 23.21395 -0.007927 -0.000138 0.007989 2.43872 3.20027 18.87176 -0.006086 -0.002846 0.001591 6.30346 1.00633 23.21395 -0.007927 -0.000138 0.007989 6.04395 8.15056 18.87176 -0.006086 -0.002846 0.001591 -0.52275 -0.35666 23.87546 -0.012688 0.012057 -0.015921 0.43857 8.02084 18.88058 0.006283 0.000280 0.011794 3.08249 4.59364 23.87546 -0.012688 0.012057 -0.015921 4.04381 3.07054 18.88058 0.006283 0.000280 0.011794 ----------------------------------------------------------------------------------- total drift: -0.030635 0.005798 -0.010994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8242101492 eV energy without entropy= -504.8242101492 energy(sigma->0) = -504.82421015 d Force = 0.9388709E-04[-0.110E-03, 0.298E-03] d Energy = 0.1600792E-03-0.662E-04 d Force =-0.8971567E+01[-0.897E+01,-0.897E+01] d Ewald =-0.8971566E+01-0.867E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2167815E-02 (-0.1050106E+00) number of electron 319.9999984 magnetization augmentation part 24.2862881 magnetization free energy = -0.499468155038E+03 energy without entropy= -0.499468155038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2129352E-02 (-0.2314247E-02) number of electron 319.9999984 magnetization augmentation part 24.2850173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 0.9995 free energy = -0.499470284390E+03 energy without entropy= -0.499470284390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9683098E-04 (-0.5258263E-04) number of electron 319.9999984 magnetization augmentation part 24.2862152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 1.0448 1.7370 free energy = -0.499470187559E+03 energy without entropy= -0.499470187559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1203436E-05 (-0.2922353E-04) number of electron 319.9999984 magnetization augmentation part 24.2863426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.1691 0.9965 0.9965 free energy = -0.499470186356E+03 energy without entropy= -0.499470186356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 422( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5498223E-05 (-0.6360586E-05) number of electron 319.9999984 magnetization augmentation part 24.2863426 magnetization free energy = -0.499470191854E+03 energy without entropy= -0.499470191854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6607 2 -41.6607 3 -44.6612 4 -44.6612 5-100.1150 6 -96.0973 7-100.1150 8 -96.0973 9 -79.8811 10 -75.7525 11 -79.8811 12 -75.7525 13 -80.2156 14 -75.3800 15 -80.2156 16 -75.3800 17 -79.4596 18 -76.2203 19 -79.4596 20 -76.2203 21 -79.7946 22 -76.0048 23 -79.7946 24 -76.0048 25 -78.5660 26 -77.1622 27 -78.5660 28 -77.1622 29 -78.5503 30 -76.6799 31 -78.5503 32 -76.6799 33 -77.5674 34 -77.3422 35 -77.5674 36 -77.3422 37 -80.7989 38 -80.7388 39 -80.7989 40 -80.7388 41 -80.7601 42 -80.6086 43 -80.7601 44 -80.6086 45 -81.6301 46 -79.9281 47 -81.6301 48 -79.9281 49 -42.5277 50 -39.4218 51 -42.5277 52 -39.4218 53 -42.3167 54 -40.6463 55 -42.3167 56 -40.6463 57 -42.3554 58 -39.9215 59 -42.3554 60 -39.9215 61 -42.0998 62 -39.8248 63 -42.0998 64 -39.8248 65 -41.4015 66 -39.6959 67 -41.4015 68 -39.6959 69 -40.0202 70 -41.0863 71 -40.0202 72 -41.0863 73 -43.7666 74 -44.1863 75 -43.7666 76 -44.1863 77 -44.1656 78 -44.1326 79 -44.1656 80 -44.1326 81 -44.1148 82 -44.0896 83 -44.1148 84 -44.0896 85 -43.5348 86 -44.0886 87 -43.5348 88 -44.0886 89 -45.4377 90 -43.3280 91 -45.4377 92 -43.3280 93 -45.4584 94 -43.2670 95 -45.4584 96 -43.2670 E-fermi : -1.7285 XC(G=0): -4.2319 alpha+bet : -3.1374 Fermi energy: -1.7284548790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5678 2.00000 2 -28.5497 2.00000 3 -26.3305 2.00000 4 -26.3193 2.00000 5 -25.7523 2.00000 6 -25.6553 2.00000 7 -25.5646 2.00000 8 -25.4795 2.00000 9 -25.4504 2.00000 10 -25.2167 2.00000 11 -25.1052 2.00000 12 -25.0533 2.00000 13 -24.6582 2.00000 14 -24.6512 2.00000 15 -24.5168 2.00000 16 -24.4948 2.00000 17 -24.4239 2.00000 18 -24.4061 2.00000 19 -24.3749 2.00000 20 -24.3572 2.00000 21 -24.1729 2.00000 22 -24.0742 2.00000 23 -23.3581 2.00000 24 -23.3311 2.00000 25 -23.2485 2.00000 26 -23.2437 2.00000 27 -22.2044 2.00000 28 -22.2034 2.00000 29 -21.8683 2.00000 30 -21.8639 2.00000 31 -21.7053 2.00000 32 -21.6250 2.00000 33 -21.3540 2.00000 34 -21.2456 2.00000 35 -20.4502 2.00000 36 -20.3838 2.00000 37 -20.3517 2.00000 38 -20.3214 2.00000 39 -20.1732 2.00000 40 -20.1044 2.00000 41 -14.8649 2.00000 42 -14.4788 2.00000 43 -14.1777 2.00000 44 -14.1529 2.00000 45 -13.8909 2.00000 46 -13.7691 2.00000 47 -13.5129 2.00000 48 -13.1728 2.00000 49 -12.9755 2.00000 50 -12.8605 2.00000 51 -12.8543 2.00000 52 -12.8527 2.00000 53 -12.6344 2.00000 54 -12.6039 2.00000 55 -12.0620 2.00000 56 -11.8792 2.00000 57 -11.8301 2.00000 58 -11.6921 2.00000 59 -11.6462 2.00000 60 -11.3314 2.00000 61 -11.3045 2.00000 62 -11.2523 2.00000 63 -11.1073 2.00000 64 -10.9773 2.00000 65 -10.8537 2.00000 66 -10.7623 2.00000 67 -10.7581 2.00000 68 -10.7142 2.00000 69 -10.6108 2.00000 70 -10.5303 2.00000 71 -10.4093 2.00000 72 -10.3086 2.00000 73 -10.2193 2.00000 74 -10.0908 2.00000 75 -10.0573 2.00000 76 -10.0555 2.00000 77 -10.0270 2.00000 78 -9.7973 2.00000 79 -9.7742 2.00000 80 -9.7552 2.00000 81 -9.7500 2.00000 82 -9.6588 2.00000 83 -9.6309 2.00000 84 -9.5061 2.00000 85 -9.1934 2.00000 86 -8.9038 2.00000 87 -8.7853 2.00000 88 -8.6919 2.00000 89 -8.5491 2.00000 90 -8.5091 2.00000 91 -8.4877 2.00000 92 -8.3868 2.00000 93 -8.3836 2.00000 94 -8.3233 2.00000 95 -8.2555 2.00000 96 -8.2483 2.00000 97 -8.1417 2.00000 98 -8.1150 2.00000 99 -8.0185 2.00000 100 -7.9953 2.00000 101 -7.9444 2.00000 102 -7.9339 2.00000 103 -7.9266 2.00000 104 -7.9032 2.00000 105 -7.8705 2.00000 106 -7.8537 2.00000 107 -7.7865 2.00000 108 -7.7774 2.00000 109 -7.7529 2.00000 110 -7.5696 2.00000 111 -7.5605 2.00000 112 -7.5349 2.00000 113 -7.5033 2.00000 114 -7.3514 2.00000 115 -7.2058 2.00000 116 -6.9930 2.00000 117 -6.8506 2.00000 118 -6.8244 2.00000 119 -6.8209 2.00000 120 -6.7922 2.00000 121 -6.7344 2.00000 122 -6.7003 2.00000 123 -6.5623 2.00000 124 -6.5429 2.00000 125 -6.3759 2.00000 126 -6.3609 2.00000 127 -6.2785 2.00000 128 -6.2741 2.00000 129 -6.2223 2.00000 130 -6.1154 2.00000 131 -6.0761 2.00000 132 -6.0163 2.00000 133 -5.4362 2.00000 134 -5.3974 2.00000 135 -5.3814 2.00000 136 -5.2733 2.00000 137 -5.1135 2.00000 138 -5.0480 2.00000 139 -4.9190 2.00000 140 -4.7997 2.00000 141 -4.5715 2.00000 142 -4.5436 2.00000 143 -4.4939 2.00000 144 -4.3342 2.00000 145 -4.3191 2.00000 146 -4.2293 2.00000 147 -3.9854 2.00000 148 -3.9636 2.00000 149 -3.8701 2.00000 150 -3.8576 2.00000 151 -3.7617 2.00000 152 -3.7456 2.00000 153 -3.5849 2.00000 154 -3.4738 2.00000 155 -2.5191 2.00000 156 -2.4655 2.00000 157 -2.3125 2.00000 158 -2.2082 2.00000 159 -2.0117 2.00000 160 -1.9905 2.00000 161 -1.4548 0.00000 162 -0.2104 0.00000 163 0.0324 0.00000 164 0.4428 0.00000 165 1.0262 0.00000 166 1.2645 0.00000 167 1.6410 0.00000 168 1.8409 0.00000 169 1.9520 0.00000 170 1.9874 0.00000 171 2.0454 0.00000 172 2.3234 0.00000 173 2.4553 0.00000 174 2.4646 0.00000 175 2.6493 0.00000 176 2.7535 0.00000 177 2.8900 0.00000 178 2.9106 0.00000 179 2.9419 0.00000 180 2.9915 0.00000 181 3.0251 0.00000 182 3.1785 0.00000 183 3.2534 0.00000 184 3.3146 0.00000 185 3.4346 0.00000 186 3.4693 0.00000 187 3.5225 0.00000 188 3.6979 0.00000 189 3.7457 0.00000 190 3.7744 0.00000 191 3.8437 0.00000 192 3.9470 0.00000 193 4.1033 0.00000 194 4.1192 0.00000 195 4.1555 0.00000 196 4.2020 0.00000 197 4.2443 0.00000 198 4.4561 0.00000 199 4.4726 0.00000 200 4.5512 0.00000 201 4.7428 0.00000 202 5.0471 0.00000 203 5.0488 0.00000 204 5.0618 0.00000 205 5.1398 0.00000 206 5.1978 0.00000 207 5.2026 0.00000 208 5.3073 0.00000 209 5.3137 0.00000 210 5.3688 0.00000 211 5.4395 0.00000 212 5.4908 0.00000 213 5.5045 0.00000 214 5.5530 0.00000 215 5.6199 0.00000 216 5.6593 0.00000 217 5.7195 0.00000 218 5.7773 0.00000 219 5.7895 0.00000 220 5.8183 0.00000 221 5.8357 0.00000 222 5.9330 0.00000 223 5.9765 0.00000 224 6.0352 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5611 2.00000 2 -28.5521 2.00000 3 -26.3271 2.00000 4 -26.3216 2.00000 5 -25.7342 2.00000 6 -25.6882 2.00000 7 -25.5393 2.00000 8 -25.4987 2.00000 9 -25.4028 2.00000 10 -25.2872 2.00000 11 -25.0965 2.00000 12 -25.0715 2.00000 13 -24.7078 2.00000 14 -24.6971 2.00000 15 -24.5105 2.00000 16 -24.4995 2.00000 17 -24.4845 2.00000 18 -24.4690 2.00000 19 -24.2497 2.00000 20 -24.2212 2.00000 21 -24.1523 2.00000 22 -24.0792 2.00000 23 -23.3539 2.00000 24 -23.3406 2.00000 25 -23.2457 2.00000 26 -23.2436 2.00000 27 -22.2007 2.00000 28 -22.1998 2.00000 29 -21.9049 2.00000 30 -21.9032 2.00000 31 -21.6553 2.00000 32 -21.6158 2.00000 33 -21.3177 2.00000 34 -21.2663 2.00000 35 -20.4303 2.00000 36 -20.3925 2.00000 37 -20.3558 2.00000 38 -20.3451 2.00000 39 -20.1514 2.00000 40 -20.1171 2.00000 41 -14.8368 2.00000 42 -14.6633 2.00000 43 -14.1718 2.00000 44 -14.1586 2.00000 45 -13.8947 2.00000 46 -13.8201 2.00000 47 -13.3725 2.00000 48 -13.2857 2.00000 49 -13.1113 2.00000 50 -13.0756 2.00000 51 -12.8125 2.00000 52 -12.7901 2.00000 53 -12.5948 2.00000 54 -12.5370 2.00000 55 -11.9911 2.00000 56 -11.9592 2.00000 57 -11.6356 2.00000 58 -11.5571 2.00000 59 -11.5418 2.00000 60 -11.3055 2.00000 61 -11.2811 2.00000 62 -11.2719 2.00000 63 -11.0461 2.00000 64 -10.9695 2.00000 65 -10.8620 2.00000 66 -10.8281 2.00000 67 -10.7914 2.00000 68 -10.6747 2.00000 69 -10.5737 2.00000 70 -10.5107 2.00000 71 -10.3185 2.00000 72 -10.2701 2.00000 73 -10.1446 2.00000 74 -10.1214 2.00000 75 -10.0821 2.00000 76 -10.0429 2.00000 77 -10.0182 2.00000 78 -9.9986 2.00000 79 -9.7627 2.00000 80 -9.7591 2.00000 81 -9.7323 2.00000 82 -9.6279 2.00000 83 -9.5723 2.00000 84 -9.4726 2.00000 85 -9.1576 2.00000 86 -8.9263 2.00000 87 -8.8422 2.00000 88 -8.7246 2.00000 89 -8.6034 2.00000 90 -8.5676 2.00000 91 -8.3952 2.00000 92 -8.3783 2.00000 93 -8.3393 2.00000 94 -8.3186 2.00000 95 -8.2490 2.00000 96 -8.2067 2.00000 97 -8.1584 2.00000 98 -8.1325 2.00000 99 -8.0917 2.00000 100 -8.0592 2.00000 101 -8.0432 2.00000 102 -8.0023 2.00000 103 -7.9765 2.00000 104 -7.8701 2.00000 105 -7.8550 2.00000 106 -7.8041 2.00000 107 -7.7921 2.00000 108 -7.7272 2.00000 109 -7.6827 2.00000 110 -7.5914 2.00000 111 -7.5505 2.00000 112 -7.5481 2.00000 113 -7.5081 2.00000 114 -7.5053 2.00000 115 -7.1341 2.00000 116 -7.0782 2.00000 117 -6.8620 2.00000 118 -6.8595 2.00000 119 -6.7887 2.00000 120 -6.7471 2.00000 121 -6.7418 2.00000 122 -6.7122 2.00000 123 -6.4701 2.00000 124 -6.4689 2.00000 125 -6.3895 2.00000 126 -6.3707 2.00000 127 -6.3239 2.00000 128 -6.2480 2.00000 129 -6.2213 2.00000 130 -6.2047 2.00000 131 -6.1297 2.00000 132 -6.1087 2.00000 133 -5.4701 2.00000 134 -5.4427 2.00000 135 -5.3549 2.00000 136 -5.2815 2.00000 137 -5.0800 2.00000 138 -5.0447 2.00000 139 -4.8897 2.00000 140 -4.8422 2.00000 141 -4.5666 2.00000 142 -4.5571 2.00000 143 -4.4283 2.00000 144 -4.3625 2.00000 145 -4.3286 2.00000 146 -4.2994 2.00000 147 -4.0009 2.00000 148 -3.9951 2.00000 149 -3.8499 2.00000 150 -3.8275 2.00000 151 -3.7658 2.00000 152 -3.7651 2.00000 153 -3.5474 2.00000 154 -3.4915 2.00000 155 -2.4929 2.00000 156 -2.4677 2.00000 157 -2.2837 2.00000 158 -2.2321 2.00000 159 -2.0129 2.00000 160 -2.0026 2.00000 161 -1.0980 0.00000 162 -0.3794 0.00000 163 0.3708 0.00000 164 0.5825 0.00000 165 0.7313 0.00000 166 1.2670 0.00000 167 1.4561 0.00000 168 1.7026 0.00000 169 1.8700 0.00000 170 1.9145 0.00000 171 2.1790 0.00000 172 2.3501 0.00000 173 2.4633 0.00000 174 2.4971 0.00000 175 2.5829 0.00000 176 2.7036 0.00000 177 2.8658 0.00000 178 2.8672 0.00000 179 3.0432 0.00000 180 3.0821 0.00000 181 3.1078 0.00000 182 3.1582 0.00000 183 3.3144 0.00000 184 3.3627 0.00000 185 3.4098 0.00000 186 3.4664 0.00000 187 3.5238 0.00000 188 3.5644 0.00000 189 3.7791 0.00000 190 3.8518 0.00000 191 3.9539 0.00000 192 3.9883 0.00000 193 4.2257 0.00000 194 4.2672 0.00000 195 4.3331 0.00000 196 4.3635 0.00000 197 4.3670 0.00000 198 4.4993 0.00000 199 4.5993 0.00000 200 4.6356 0.00000 201 4.7554 0.00000 202 4.7828 0.00000 203 4.8756 0.00000 204 5.0033 0.00000 205 5.0428 0.00000 206 5.0917 0.00000 207 5.1205 0.00000 208 5.2454 0.00000 209 5.2538 0.00000 210 5.3519 0.00000 211 5.4088 0.00000 212 5.4102 0.00000 213 5.5636 0.00000 214 5.5794 0.00000 215 5.6525 0.00000 216 5.6775 0.00000 217 5.7275 0.00000 218 5.7546 0.00000 219 5.8024 0.00000 220 5.8163 0.00000 221 5.8760 0.00000 222 5.9088 0.00000 223 6.0137 0.00000 224 6.0431 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5588 2.00000 2 -28.5588 2.00000 3 -26.3248 2.00000 4 -26.3248 2.00000 5 -25.6992 2.00000 6 -25.6992 2.00000 7 -25.5771 2.00000 8 -25.5771 2.00000 9 -25.2542 2.00000 10 -25.2542 2.00000 11 -25.1137 2.00000 12 -25.1137 2.00000 13 -24.6531 2.00000 14 -24.6531 2.00000 15 -24.5059 2.00000 16 -24.5059 2.00000 17 -24.4142 2.00000 18 -24.4142 2.00000 19 -24.3665 2.00000 20 -24.3665 2.00000 21 -24.1196 2.00000 22 -24.1196 2.00000 23 -23.3452 2.00000 24 -23.3452 2.00000 25 -23.2460 2.00000 26 -23.2460 2.00000 27 -22.2040 2.00000 28 -22.2040 2.00000 29 -21.8673 2.00000 30 -21.8673 2.00000 31 -21.6637 2.00000 32 -21.6637 2.00000 33 -21.3034 2.00000 34 -21.3034 2.00000 35 -20.4136 2.00000 36 -20.4136 2.00000 37 -20.3353 2.00000 38 -20.3353 2.00000 39 -20.1400 2.00000 40 -20.1400 2.00000 41 -14.7226 2.00000 42 -14.7226 2.00000 43 -14.1638 2.00000 44 -14.1638 2.00000 45 -13.6603 2.00000 46 -13.6603 2.00000 47 -13.4822 2.00000 48 -13.4822 2.00000 49 -12.9330 2.00000 50 -12.9330 2.00000 51 -12.8277 2.00000 52 -12.8277 2.00000 53 -12.6640 2.00000 54 -12.6640 2.00000 55 -11.9305 2.00000 56 -11.9305 2.00000 57 -11.7065 2.00000 58 -11.7065 2.00000 59 -11.5177 2.00000 60 -11.5177 2.00000 61 -11.2973 2.00000 62 -11.2973 2.00000 63 -11.0100 2.00000 64 -11.0100 2.00000 65 -10.8394 2.00000 66 -10.8394 2.00000 67 -10.7810 2.00000 68 -10.7810 2.00000 69 -10.5768 2.00000 70 -10.5768 2.00000 71 -10.3472 2.00000 72 -10.3472 2.00000 73 -10.1295 2.00000 74 -10.1295 2.00000 75 -10.0645 2.00000 76 -10.0645 2.00000 77 -9.8659 2.00000 78 -9.8659 2.00000 79 -9.7712 2.00000 80 -9.7712 2.00000 81 -9.7061 2.00000 82 -9.7061 2.00000 83 -9.5991 2.00000 84 -9.5991 2.00000 85 -9.0197 2.00000 86 -9.0197 2.00000 87 -8.7251 2.00000 88 -8.7251 2.00000 89 -8.5299 2.00000 90 -8.5299 2.00000 91 -8.4772 2.00000 92 -8.4772 2.00000 93 -8.3355 2.00000 94 -8.3355 2.00000 95 -8.2120 2.00000 96 -8.2120 2.00000 97 -8.1583 2.00000 98 -8.1583 2.00000 99 -8.0450 2.00000 100 -8.0450 2.00000 101 -7.9993 2.00000 102 -7.9993 2.00000 103 -7.8777 2.00000 104 -7.8777 2.00000 105 -7.7981 2.00000 106 -7.7981 2.00000 107 -7.7600 2.00000 108 -7.7600 2.00000 109 -7.6287 2.00000 110 -7.6287 2.00000 111 -7.5272 2.00000 112 -7.5272 2.00000 113 -7.5072 2.00000 114 -7.5072 2.00000 115 -7.1470 2.00000 116 -7.1470 2.00000 117 -6.9081 2.00000 118 -6.9081 2.00000 119 -6.7569 2.00000 120 -6.7569 2.00000 121 -6.7287 2.00000 122 -6.7287 2.00000 123 -6.4872 2.00000 124 -6.4872 2.00000 125 -6.3502 2.00000 126 -6.3502 2.00000 127 -6.2534 2.00000 128 -6.2534 2.00000 129 -6.2137 2.00000 130 -6.2137 2.00000 131 -6.0518 2.00000 132 -6.0518 2.00000 133 -5.3953 2.00000 134 -5.3953 2.00000 135 -5.3266 2.00000 136 -5.3266 2.00000 137 -5.0889 2.00000 138 -5.0889 2.00000 139 -4.8510 2.00000 140 -4.8510 2.00000 141 -4.5454 2.00000 142 -4.5454 2.00000 143 -4.3862 2.00000 144 -4.3862 2.00000 145 -4.3265 2.00000 146 -4.3265 2.00000 147 -3.9885 2.00000 148 -3.9885 2.00000 149 -3.8321 2.00000 150 -3.8321 2.00000 151 -3.7850 2.00000 152 -3.7850 2.00000 153 -3.5233 2.00000 154 -3.5233 2.00000 155 -2.4850 2.00000 156 -2.4850 2.00000 157 -2.2601 2.00000 158 -2.2601 2.00000 159 -2.0058 2.00000 160 -2.0058 2.00000 161 -1.0168 0.00000 162 -1.0168 0.00000 163 0.4276 0.00000 164 0.4276 0.00000 165 1.2671 0.00000 166 1.2671 0.00000 167 1.5957 0.00000 168 1.5957 0.00000 169 1.9851 0.00000 170 1.9851 0.00000 171 2.2096 0.00000 172 2.2096 0.00000 173 2.5183 0.00000 174 2.5183 0.00000 175 2.6507 0.00000 176 2.6507 0.00000 177 2.8828 0.00000 178 2.8828 0.00000 179 2.9760 0.00000 180 2.9760 0.00000 181 3.0998 0.00000 182 3.0998 0.00000 183 3.2133 0.00000 184 3.2133 0.00000 185 3.4813 0.00000 186 3.4813 0.00000 187 3.5687 0.00000 188 3.5687 0.00000 189 3.6616 0.00000 190 3.6616 0.00000 191 3.8956 0.00000 192 3.8956 0.00000 193 4.2647 0.00000 194 4.2647 0.00000 195 4.3567 0.00000 196 4.3567 0.00000 197 4.4786 0.00000 198 4.4786 0.00000 199 4.6123 0.00000 200 4.6123 0.00000 201 4.8282 0.00000 202 4.8282 0.00000 203 4.9185 0.00000 204 4.9185 0.00000 205 4.9981 0.00000 206 4.9981 0.00000 207 5.2149 0.00000 208 5.2149 0.00000 209 5.2743 0.00000 210 5.2743 0.00000 211 5.4547 0.00000 212 5.4547 0.00000 213 5.5037 0.00000 214 5.5037 0.00000 215 5.5999 0.00000 216 5.5999 0.00000 217 5.7409 0.00000 218 5.7409 0.00000 219 5.8767 0.00000 220 5.8767 0.00000 221 5.9233 0.00000 222 5.9233 0.00000 223 6.0191 0.00000 224 6.0191 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5567 2.00000 2 -28.5565 2.00000 3 -26.3253 2.00000 4 -26.3231 2.00000 5 -25.6927 2.00000 6 -25.6806 2.00000 7 -25.6019 2.00000 8 -25.5919 2.00000 9 -25.2481 2.00000 10 -25.2306 2.00000 11 -25.1371 2.00000 12 -25.1304 2.00000 13 -24.7144 2.00000 14 -24.7090 2.00000 15 -24.5059 2.00000 16 -24.5041 2.00000 17 -24.4815 2.00000 18 -24.4665 2.00000 19 -24.2381 2.00000 20 -24.2354 2.00000 21 -24.1113 2.00000 22 -24.1099 2.00000 23 -23.3531 2.00000 24 -23.3408 2.00000 25 -23.2451 2.00000 26 -23.2450 2.00000 27 -22.2013 2.00000 28 -22.1994 2.00000 29 -21.9135 2.00000 30 -21.9000 2.00000 31 -21.6460 2.00000 32 -21.6131 2.00000 33 -21.3207 2.00000 34 -21.2696 2.00000 35 -20.4321 2.00000 36 -20.3940 2.00000 37 -20.3505 2.00000 38 -20.3474 2.00000 39 -20.1575 2.00000 40 -20.1106 2.00000 41 -14.7803 2.00000 42 -14.7558 2.00000 43 -14.1701 2.00000 44 -14.1576 2.00000 45 -13.7718 2.00000 46 -13.7595 2.00000 47 -13.4352 2.00000 48 -13.4086 2.00000 49 -13.1142 2.00000 50 -13.0808 2.00000 51 -12.8326 2.00000 52 -12.7935 2.00000 53 -12.5711 2.00000 54 -12.5670 2.00000 55 -11.8874 2.00000 56 -11.8071 2.00000 57 -11.7205 2.00000 58 -11.6939 2.00000 59 -11.4885 2.00000 60 -11.3396 2.00000 61 -11.3355 2.00000 62 -11.1844 2.00000 63 -11.0367 2.00000 64 -10.9697 2.00000 65 -10.8717 2.00000 66 -10.8523 2.00000 67 -10.8065 2.00000 68 -10.6959 2.00000 69 -10.6199 2.00000 70 -10.4339 2.00000 71 -10.3036 2.00000 72 -10.2400 2.00000 73 -10.1269 2.00000 74 -10.1248 2.00000 75 -10.0774 2.00000 76 -10.0313 2.00000 77 -10.0243 2.00000 78 -9.9890 2.00000 79 -9.7331 2.00000 80 -9.7306 2.00000 81 -9.7155 2.00000 82 -9.7009 2.00000 83 -9.5560 2.00000 84 -9.5493 2.00000 85 -9.1053 2.00000 86 -9.0576 2.00000 87 -8.7698 2.00000 88 -8.7661 2.00000 89 -8.6445 2.00000 90 -8.5785 2.00000 91 -8.3958 2.00000 92 -8.3668 2.00000 93 -8.3254 2.00000 94 -8.3101 2.00000 95 -8.2341 2.00000 96 -8.2117 2.00000 97 -8.1489 2.00000 98 -8.1472 2.00000 99 -8.1334 2.00000 100 -8.0930 2.00000 101 -8.0225 2.00000 102 -8.0043 2.00000 103 -7.9071 2.00000 104 -7.8832 2.00000 105 -7.8016 2.00000 106 -7.7947 2.00000 107 -7.7027 2.00000 108 -7.6882 2.00000 109 -7.6575 2.00000 110 -7.6055 2.00000 111 -7.5989 2.00000 112 -7.5239 2.00000 113 -7.5087 2.00000 114 -7.4701 2.00000 115 -7.2346 2.00000 116 -7.0842 2.00000 117 -7.0183 2.00000 118 -6.7994 2.00000 119 -6.7931 2.00000 120 -6.7507 2.00000 121 -6.7384 2.00000 122 -6.6872 2.00000 123 -6.5067 2.00000 124 -6.4183 2.00000 125 -6.4022 2.00000 126 -6.3331 2.00000 127 -6.3256 2.00000 128 -6.2669 2.00000 129 -6.2229 2.00000 130 -6.2215 2.00000 131 -6.1164 2.00000 132 -6.1130 2.00000 133 -5.4988 2.00000 134 -5.4090 2.00000 135 -5.3413 2.00000 136 -5.2642 2.00000 137 -5.0728 2.00000 138 -5.0425 2.00000 139 -4.9045 2.00000 140 -4.8635 2.00000 141 -4.5880 2.00000 142 -4.4933 2.00000 143 -4.4601 2.00000 144 -4.3840 2.00000 145 -4.3122 2.00000 146 -4.2971 2.00000 147 -3.9958 2.00000 148 -3.9891 2.00000 149 -3.8781 2.00000 150 -3.8083 2.00000 151 -3.7800 2.00000 152 -3.7718 2.00000 153 -3.5294 2.00000 154 -3.4938 2.00000 155 -2.5021 2.00000 156 -2.4664 2.00000 157 -2.2957 2.00000 158 -2.2153 2.00000 159 -2.0167 2.00000 160 -1.9945 2.00000 161 -0.7876 0.00000 162 -0.7129 0.00000 163 0.3102 0.00000 164 0.3190 0.00000 165 1.0403 0.00000 166 1.0584 0.00000 167 1.5387 0.00000 168 1.7233 0.00000 169 2.0597 0.00000 170 2.1054 0.00000 171 2.2688 0.00000 172 2.3221 0.00000 173 2.4264 0.00000 174 2.5627 0.00000 175 2.6932 0.00000 176 2.7187 0.00000 177 2.7986 0.00000 178 2.9118 0.00000 179 3.0486 0.00000 180 3.1091 0.00000 181 3.1253 0.00000 182 3.1568 0.00000 183 3.2629 0.00000 184 3.2869 0.00000 185 3.3517 0.00000 186 3.4699 0.00000 187 3.5366 0.00000 188 3.5684 0.00000 189 3.6613 0.00000 190 3.6927 0.00000 191 3.9360 0.00000 192 3.9510 0.00000 193 4.1484 0.00000 194 4.1553 0.00000 195 4.2955 0.00000 196 4.4003 0.00000 197 4.5140 0.00000 198 4.5265 0.00000 199 4.6589 0.00000 200 4.6730 0.00000 201 4.7809 0.00000 202 4.8233 0.00000 203 4.8441 0.00000 204 4.9457 0.00000 205 4.9534 0.00000 206 4.9895 0.00000 207 5.0763 0.00000 208 5.1681 0.00000 209 5.1994 0.00000 210 5.3232 0.00000 211 5.4098 0.00000 212 5.4599 0.00000 213 5.5584 0.00000 214 5.5924 0.00000 215 5.6273 0.00000 216 5.6356 0.00000 217 5.6638 0.00000 218 5.7077 0.00000 219 5.7627 0.00000 220 5.8407 0.00000 221 5.8463 0.00000 222 5.9042 0.00000 223 5.9257 0.00000 224 5.9701 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288858 Edisp (eV): -5.35488 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79653.30372 80089.83907-86616.17564 -385.70769 367.65623 333.40292 Hartree 84435.36082 84767.47916-78834.11435 -207.73697 175.76682 198.79648 E(xc) -1470.82896 -1470.14886 -1473.67674 -0.91525 1.01462 0.89518 Local ************************161087.61395 561.04334 -504.24001 -506.12808 n-local -843.26292 -834.73992 -857.26108 -2.37509 0.50663 0.97844 augment 207.63861 208.36144 219.77352 2.07308 -2.56214 -1.57682 Kinetic 6077.42914 6073.31661 6264.22984 34.13443 -37.74957 -26.90935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80725 -6.66677 -5.93138 0.11828 -0.07398 -0.01254 ------------------------------------------------------------------------------------- Total 3.70250 0.39395 -2.80323 0.63413 0.31861 -0.55376 in kB 3.19600 0.34006 -2.41975 0.54738 0.27502 -0.47801 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 0.396E+00 0.147E+03 -.307E+01 -.724E-01 -.148E+03 -.799E+00 -.338E+00 0.139E+01 -.109E-03 -.522E-04 -.237E-03 0.387E+01 0.396E+00 0.147E+03 -.307E+01 -.724E-01 -.148E+03 -.799E+00 -.338E+00 0.139E+01 -.109E-03 -.522E-04 -.237E-03 -.163E+01 0.102E+01 -.282E+03 0.143E+01 -.165E+01 0.281E+03 0.221E+00 0.620E+00 0.106E+01 -.275E-03 -.915E-04 -.233E-02 -.163E+01 0.102E+01 -.282E+03 0.143E+01 -.165E+01 0.281E+03 0.221E+00 0.620E+00 0.106E+01 -.275E-03 -.915E-04 -.233E-02 -.670E+01 -.543E+01 -.293E+03 0.555E+01 0.696E+01 0.287E+03 0.113E+01 -.154E+01 0.592E+01 0.376E-03 0.272E-03 -.555E-02 0.341E+01 0.365E+01 0.995E+03 -.457E+01 -.652E+01 -.100E+04 0.117E+01 0.288E+01 0.586E+01 -.762E-03 0.239E-03 0.193E-03 -.670E+01 -.543E+01 -.293E+03 0.555E+01 0.696E+01 0.287E+03 0.113E+01 -.154E+01 0.592E+01 0.376E-03 0.272E-03 -.555E-02 0.341E+01 0.365E+01 0.995E+03 -.457E+01 -.652E+01 -.100E+04 0.117E+01 0.288E+01 0.586E+01 -.762E-03 0.239E-03 0.193E-03 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.924E+01 -.214E-02 0.753E-03 -.384E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.253E+02 0.201E+02 -.111E-02 0.214E-02 0.174E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.181E+03 -.357E+02 0.223E+02 0.924E+01 -.214E-02 0.753E-03 -.384E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.253E+02 0.201E+02 -.111E-02 0.214E-02 0.174E-02 -.751E+01 -.850E+02 -.871E+03 0.854E+01 0.953E+02 0.902E+03 -.102E+01 -.103E+02 -.306E+02 -.933E-03 -.206E-04 -.564E-02 -.196E+02 0.236E+03 0.125E+04 0.235E+02 -.278E+03 -.128E+04 -.389E+01 0.425E+02 0.323E+02 0.343E-02 0.420E-03 0.445E-02 -.751E+01 -.850E+02 -.871E+03 0.854E+01 0.953E+02 0.902E+03 -.102E+01 -.103E+02 -.306E+02 -.933E-03 -.206E-04 -.564E-02 -.196E+02 0.236E+03 0.125E+04 0.235E+02 -.278E+03 -.128E+04 -.389E+01 0.425E+02 0.323E+02 0.343E-02 0.420E-03 0.445E-02 -.207E+01 -.208E+03 0.230E+02 0.205E+01 0.249E+03 -.528E+02 0.283E-01 -.416E+02 0.298E+02 0.905E-03 -.340E-02 -.213E-02 0.640E+02 0.100E+03 0.476E+03 -.695E+02 -.113E+03 -.447E+03 0.549E+01 0.134E+02 -.297E+02 0.819E-04 0.125E-02 -.930E-03 -.207E+01 -.208E+03 0.230E+02 0.205E+01 0.249E+03 -.528E+02 0.283E-01 -.416E+02 0.298E+02 0.905E-03 -.340E-02 -.213E-02 0.640E+02 0.100E+03 0.476E+03 -.695E+02 -.113E+03 -.447E+03 0.549E+01 0.134E+02 -.297E+02 0.818E-04 0.125E-02 -.930E-03 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.954E+01 0.163E-02 0.880E-03 -.545E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 -.178E-02 -.215E-02 0.112E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.954E+01 0.163E-02 0.880E-03 -.545E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 -.178E-02 -.215E-02 0.112E-02 -.106E+02 -.168E+02 0.200E+03 -.195E+01 0.102E+02 -.236E+03 0.126E+02 0.650E+01 0.359E+02 0.135E-02 0.372E-03 -.225E-02 0.213E+02 0.281E+02 0.605E+03 -.126E+02 -.393E+02 -.578E+03 -.868E+01 0.113E+02 -.272E+02 0.667E-02 -.679E-02 -.266E-02 -.106E+02 -.168E+02 0.200E+03 -.195E+01 0.102E+02 -.236E+03 0.126E+02 0.650E+01 0.359E+02 0.135E-02 0.372E-03 -.225E-02 0.213E+02 0.281E+02 0.605E+03 -.126E+02 -.393E+02 -.578E+03 -.868E+01 0.113E+02 -.272E+02 0.667E-02 -.679E-02 -.266E-02 -.327E+02 0.417E+02 0.945E+02 0.674E+02 -.545E+02 -.737E+02 -.346E+02 0.128E+02 -.208E+02 -.611E-03 -.318E-02 -.269E-02 0.478E+02 -.547E+02 0.754E+03 -.723E+02 0.636E+02 -.745E+03 0.246E+02 -.888E+01 -.937E+01 0.104E-02 0.242E-02 0.117E-02 -.327E+02 0.417E+02 0.945E+02 0.674E+02 -.545E+02 -.737E+02 -.346E+02 0.128E+02 -.208E+02 -.611E-03 -.318E-02 -.269E-02 0.478E+02 -.547E+02 0.754E+03 -.723E+02 0.636E+02 -.745E+03 0.246E+02 -.888E+01 -.937E+01 0.104E-02 0.242E-02 0.117E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 0.297E-02 0.192E-02 0.810E-03 -.558E+02 -.123E+02 0.510E+03 0.413E+02 -.671E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.476E-02 0.117E-02 0.276E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 0.297E-02 0.192E-02 0.810E-03 -.558E+02 -.123E+02 0.510E+03 0.413E+02 -.671E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.476E-02 0.117E-02 0.276E-02 0.116E+01 -.492E+01 -.770E+03 -.189E+02 0.698E+01 0.798E+03 0.177E+02 -.204E+01 -.280E+02 -.148E-02 0.169E-02 -.507E-02 0.370E+02 0.227E+01 -.109E+04 -.575E+02 0.137E+02 0.112E+04 0.205E+02 -.160E+02 -.290E+02 -.308E-02 -.316E-02 -.856E-02 0.116E+01 -.492E+01 -.770E+03 -.189E+02 0.698E+01 0.798E+03 0.177E+02 -.204E+01 -.280E+02 -.148E-02 0.169E-02 -.507E-02 0.370E+02 0.227E+01 -.109E+04 -.575E+02 0.137E+02 0.112E+04 0.205E+02 -.160E+02 -.290E+02 -.308E-02 -.316E-02 -.856E-02 0.139E+01 -.158E+00 -.774E+03 0.157E+02 0.304E+01 0.801E+03 -.170E+02 -.288E+01 -.267E+02 -.418E-02 -.123E-02 -.858E-02 -.346E+02 0.924E+01 -.108E+04 0.560E+02 0.864E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.306E-02 0.310E-02 -.500E-02 0.139E+01 -.158E+00 -.774E+03 0.157E+02 0.304E+01 0.801E+03 -.170E+02 -.288E+01 -.267E+02 -.418E-02 -.123E-02 -.858E-02 -.346E+02 0.924E+01 -.108E+04 0.560E+02 0.864E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.306E-02 0.310E-02 -.500E-02 -.406E+02 -.177E+02 -.111E+04 0.725E+02 0.134E+02 0.108E+04 -.319E+02 0.430E+01 0.271E+02 -.888E-02 0.707E-02 -.900E-02 0.386E+01 -.691E+01 -.399E+03 -.247E+01 0.211E+02 0.425E+03 -.138E+01 -.142E+02 -.255E+02 -.134E-02 0.410E-04 -.443E-02 -.406E+02 -.177E+02 -.111E+04 0.725E+02 0.134E+02 0.108E+04 -.319E+02 0.430E+01 0.271E+02 -.888E-02 0.707E-02 -.900E-02 0.386E+01 -.691E+01 -.399E+03 -.247E+01 0.211E+02 0.425E+03 -.138E+01 -.142E+02 -.255E+02 -.134E-02 0.410E-04 -.443E-02 0.129E+02 -.537E+02 -.234E+02 -.150E+02 0.601E+02 0.284E+02 0.216E+01 -.638E+01 -.494E+01 -.586E-04 0.189E-03 -.526E-03 0.184E+01 0.125E+02 0.173E+03 -.345E-01 -.155E+02 -.178E+03 -.180E+01 0.289E+01 0.440E+01 0.114E-03 -.309E-03 -.733E-04 0.129E+02 -.537E+02 -.234E+02 -.150E+02 0.601E+02 0.284E+02 0.216E+01 -.638E+01 -.494E+01 -.586E-04 0.189E-03 -.526E-03 0.184E+01 0.125E+02 0.173E+03 -.345E-01 -.155E+02 -.178E+03 -.180E+01 0.289E+01 0.440E+01 0.114E-03 -.309E-03 -.733E-04 -.483E+02 0.284E+02 -.701E+01 0.544E+02 -.326E+02 0.106E+02 -.605E+01 0.427E+01 -.357E+01 0.516E-04 0.758E-05 -.518E-03 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.295E+02 -.144E+03 0.539E+01 -.510E+01 0.260E+01 -.219E-03 0.515E-04 -.192E-03 -.483E+02 0.284E+02 -.701E+01 0.544E+02 -.326E+02 0.106E+02 -.605E+01 0.427E+01 -.357E+01 0.516E-04 0.758E-05 -.518E-03 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.295E+02 -.144E+03 0.539E+01 -.510E+01 0.260E+01 -.219E-03 0.515E-04 -.192E-03 0.566E+02 0.475E+02 0.648E+02 -.625E+02 -.521E+02 -.684E+02 0.590E+01 0.463E+01 0.359E+01 0.155E-03 -.146E-03 -.175E-03 -.360E+02 -.232E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.562E+00 -.832E-04 0.784E-04 0.227E-04 0.566E+02 0.475E+02 0.648E+02 -.625E+02 -.521E+02 -.684E+02 0.590E+01 0.463E+01 0.359E+01 0.155E-03 -.146E-03 -.175E-03 -.360E+02 -.232E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.562E+00 -.832E-04 0.784E-04 0.227E-04 0.254E+02 -.607E+02 0.194E+02 -.281E+02 0.683E+02 -.196E+02 0.276E+01 -.756E+01 0.257E+00 -.459E-04 -.583E-04 -.404E-03 -.108E+02 0.249E+02 0.191E+03 0.117E+02 -.306E+02 -.196E+03 -.819E+00 0.569E+01 0.460E+01 -.724E-04 0.104E-03 0.714E-04 0.254E+02 -.607E+02 0.194E+02 -.281E+02 0.683E+02 -.196E+02 0.276E+01 -.756E+01 0.257E+00 -.459E-04 -.583E-04 -.404E-03 -.108E+02 0.249E+02 0.191E+03 0.117E+02 -.306E+02 -.196E+03 -.819E+00 0.569E+01 0.460E+01 -.724E-04 0.104E-03 0.714E-04 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.747E+01 -.835E+00 0.263E+01 -.234E-03 0.451E-04 -.303E-04 -.630E+00 -.313E+01 0.159E+03 -.252E+01 0.368E+01 -.164E+03 0.316E+01 -.534E+00 0.455E+01 0.257E-03 -.367E-04 0.423E-03 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.747E+01 -.835E+00 0.263E+01 -.234E-03 0.451E-04 -.303E-04 -.630E+00 -.313E+01 0.159E+03 -.252E+01 0.368E+01 -.164E+03 0.316E+01 -.534E+00 0.455E+01 0.257E-03 -.367E-04 0.423E-03 0.285E+02 0.269E+02 0.812E+02 -.306E+02 -.308E+02 -.849E+02 0.207E+01 0.386E+01 0.371E+01 -.159E-03 0.211E-03 -.477E-04 -.610E+02 -.337E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.691E+01 -.382E+01 0.165E+01 -.240E-03 -.100E-03 0.222E-03 0.285E+02 0.269E+02 0.812E+02 -.306E+02 -.308E+02 -.849E+02 0.207E+01 0.386E+01 0.371E+01 -.159E-03 0.211E-03 -.477E-04 -.610E+02 -.337E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.691E+01 -.382E+01 0.165E+01 -.240E-03 -.100E-03 0.222E-03 0.218E+01 -.202E+02 -.424E+02 -.329E+01 0.244E+02 0.368E+02 0.112E+01 -.421E+01 0.564E+01 -.132E-04 0.176E-04 -.855E-03 0.180E+02 0.612E+02 -.145E+03 -.184E+02 -.682E+02 0.143E+03 0.433E+00 0.707E+01 0.272E+01 -.797E-05 -.120E-03 -.987E-03 0.218E+01 -.202E+02 -.424E+02 -.329E+01 0.244E+02 0.368E+02 0.112E+01 -.421E+01 0.564E+01 -.132E-04 0.176E-04 -.855E-03 0.180E+02 0.612E+02 -.145E+03 -.184E+02 -.682E+02 0.143E+03 0.433E+00 0.707E+01 0.272E+01 -.797E-05 -.120E-03 -.987E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.186E+02 0.106E+03 -.617E+01 0.405E+01 0.136E+01 0.697E-04 0.790E-04 -.105E-02 -.500E+02 -.201E+02 -.150E+03 0.563E+02 0.226E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 0.329E-03 -.556E-04 -.120E-02 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.186E+02 0.106E+03 -.617E+01 0.405E+01 0.136E+01 0.697E-04 0.790E-04 -.105E-02 -.500E+02 -.201E+02 -.150E+03 0.563E+02 0.226E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 0.329E-03 -.556E-04 -.120E-02 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.604E+01 0.408E+01 0.141E+01 -.173E-03 -.186E-03 -.100E-02 0.513E+02 -.170E+02 -.147E+03 -.577E+02 0.193E+02 0.144E+03 0.645E+01 -.226E+01 0.320E+01 0.247E-03 0.752E-04 -.852E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.604E+01 0.408E+01 0.141E+01 -.173E-03 -.186E-03 -.100E-02 0.513E+02 -.170E+02 -.147E+03 -.577E+02 0.193E+02 0.144E+03 0.645E+01 -.226E+01 0.320E+01 0.247E-03 0.752E-04 -.852E-03 -.288E+01 -.144E+02 -.446E+02 0.399E+01 0.182E+02 0.392E+02 -.113E+01 -.382E+01 0.538E+01 -.459E-04 0.424E-04 -.121E-02 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.168E+00 0.748E+01 0.202E+01 -.995E-04 0.231E-03 -.103E-02 -.288E+01 -.144E+02 -.446E+02 0.399E+01 0.182E+02 0.392E+02 -.113E+01 -.382E+01 0.538E+01 -.459E-04 0.424E-04 -.121E-02 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.736E+02 0.153E+03 -.168E+00 0.748E+01 0.202E+01 -.995E-04 0.231E-03 -.103E-02 0.463E+02 -.670E+02 -.197E+03 -.512E+02 0.739E+02 0.198E+03 0.484E+01 -.683E+01 -.592E+00 -.195E-03 -.188E-03 -.107E-02 0.390E+02 0.104E+02 -.312E+01 -.457E+02 -.119E+02 -.102E+01 0.667E+01 0.151E+01 0.411E+01 -.754E-04 0.917E-04 -.853E-03 0.463E+02 -.670E+02 -.197E+03 -.512E+02 0.739E+02 0.198E+03 0.484E+01 -.683E+01 -.592E+00 -.195E-03 -.188E-03 -.107E-02 0.390E+02 0.104E+02 -.312E+01 -.457E+02 -.119E+02 -.102E+01 0.667E+01 0.151E+01 0.411E+01 -.754E-04 0.917E-04 -.853E-03 0.153E+02 0.483E+02 -.249E+03 -.168E+02 -.535E+02 0.256E+03 0.155E+01 0.521E+01 -.647E+01 -.158E-03 -.280E-03 -.618E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.964E+00 -.632E+01 0.255E+01 0.399E+01 -.787E-04 0.878E-05 -.796E-03 0.153E+02 0.483E+02 -.249E+03 -.168E+02 -.535E+02 0.256E+03 0.155E+01 0.521E+01 -.647E+01 -.158E-03 -.280E-03 -.618E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.964E+00 -.632E+01 0.255E+01 0.399E+01 -.787E-04 0.878E-05 -.796E-03 ----------------------------------------------------------------------------------------------- 0.741E+01 0.216E+02 0.158E+03 -.306E-12 0.284E-13 -.662E-11 -.739E+01 -.216E+02 -.158E+03 -.145E-01 0.679E-02 -.150E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13013 -0.16741 15.15344 0.003472 -0.004676 0.000878 3.47510 4.78288 15.15344 0.003472 -0.004676 0.000878 6.87321 9.14590 21.21926 0.010312 -0.016267 -0.004807 3.26798 4.19561 21.21926 0.010312 -0.016267 -0.004807 3.20541 8.19748 19.00503 -0.010534 -0.012294 0.026429 3.93836 1.48998 12.67331 0.007415 0.018232 -0.019120 6.81065 3.24718 19.00503 -0.010534 -0.012294 0.026429 0.33313 6.44027 12.67331 0.007415 0.018232 -0.019120 0.83829 2.44313 18.80692 0.004452 0.021485 -0.002957 6.44653 7.36260 12.31193 0.006291 -0.015286 0.003322 4.44352 7.39343 18.80692 0.004452 0.021485 -0.002957 2.84130 2.41230 12.31193 0.006291 -0.015286 0.003322 3.25333 8.72016 20.48914 0.014073 -0.014373 -0.022575 4.04979 0.31560 11.84202 0.003312 -0.007956 0.008438 6.85856 3.76987 20.48914 0.014073 -0.014373 -0.022575 0.44455 5.26590 11.84202 0.003312 -0.007956 0.008438 3.12676 9.36707 18.15938 0.018979 0.004748 -0.005245 3.66871 0.99732 14.14484 -0.009708 -0.006028 0.019560 6.73200 4.41678 18.15938 0.018979 0.004748 -0.005245 0.06347 5.94761 14.14484 -0.009708 -0.006028 0.019560 2.03124 7.30225 18.89449 -0.027568 -0.015905 0.000822 5.23256 2.27028 12.75534 0.001028 -0.000700 0.002998 5.63647 2.35196 18.89449 -0.027568 -0.015905 0.000822 1.62732 7.22058 12.75534 0.001028 -0.000700 0.002998 1.19162 0.62923 16.57692 0.003854 -0.009595 -0.004054 5.52155 8.74044 14.20892 -0.011102 0.039196 0.050333 4.79685 5.57952 16.57692 0.003854 -0.009595 -0.004054 1.91631 3.79015 14.20892 -0.011102 0.039196 0.050333 1.91414 5.06153 16.65325 -0.012197 0.008653 -0.009332 4.95534 4.64246 13.85473 0.021636 -0.013447 -0.018860 5.51937 0.11123 16.65325 -0.012197 0.008653 -0.009332 1.35011 9.59276 13.85473 0.021636 -0.013447 -0.018860 0.60809 7.73977 15.89454 0.019985 -0.007007 -0.000253 6.76530 1.87281 14.71709 0.004196 -0.013419 0.026111 4.21332 2.78948 15.89454 0.019985 -0.007007 -0.000253 3.16006 6.82311 14.71709 0.004196 -0.013419 0.026111 1.20904 0.58721 20.67449 -0.012856 0.006642 -0.021367 1.16657 7.85677 21.97569 0.000425 -0.019491 -0.007287 4.81428 5.53750 20.67449 -0.012856 0.006642 -0.021367 4.77180 2.90647 21.97569 0.000425 -0.019491 -0.007287 1.69224 5.50889 20.70706 0.015526 -0.009823 -0.000139 1.77003 2.92799 21.97416 -0.024976 -0.008268 -0.008984 5.29747 0.55860 20.70706 0.015526 -0.009823 -0.000139 5.37526 7.87829 21.97416 -0.024976 -0.008268 -0.008984 3.27339 5.17984 23.12156 -0.003975 0.009666 0.001445 3.25768 3.39452 19.38363 0.000047 0.007918 -0.001954 6.87862 0.22954 23.12156 -0.003975 0.009666 0.001445 6.86291 8.34482 19.38363 0.000047 0.007918 -0.001954 0.95233 1.36274 17.16984 0.009553 0.006317 0.012034 5.86776 8.19841 13.38419 0.007442 -0.024471 -0.042158 4.55757 6.31304 17.16984 0.009553 0.006317 0.012034 2.26252 3.24812 13.38419 0.007442 -0.024471 -0.042158 1.90666 0.13334 17.02275 -0.008121 0.006412 0.000179 4.84969 9.38457 13.87350 0.006612 -0.016551 -0.017994 5.51190 5.08363 17.02275 -0.008121 0.006412 0.000179 1.24446 4.43428 13.87350 0.006612 -0.016551 -0.017994 1.20821 4.53405 16.23064 0.000776 0.014190 -0.002966 5.81554 5.14678 13.92561 0.001909 0.013011 0.009489 4.81345 9.48434 16.23064 0.000776 0.014190 -0.002966 2.21031 0.19648 13.92561 0.001909 0.013011 0.009489 1.56178 5.98053 16.61053 0.002441 -0.018830 0.000471 5.08127 3.86316 13.24032 -0.013944 -0.008364 0.005092 5.16702 1.03024 16.61053 0.002441 -0.018830 0.000471 1.47604 8.81346 13.24032 -0.013944 -0.008364 0.005092 1.53315 7.83918 15.56630 -0.016365 0.010210 0.007099 6.17158 1.98528 13.86325 -0.003856 0.008583 -0.016310 5.13838 2.88889 15.56630 -0.016365 0.010210 0.007099 2.56634 6.93557 13.86325 -0.003856 0.008583 -0.016310 0.26271 7.03740 15.20173 -0.009933 0.007497 0.003196 0.39486 2.33842 14.50656 0.010652 0.010348 -0.008551 3.86794 2.08711 15.20173 -0.009933 0.007497 0.003196 4.00009 7.28871 14.50656 0.010652 0.010348 -0.008551 1.05918 1.17966 19.87207 0.001074 -0.010047 0.026023 1.11848 6.93366 21.60601 0.000687 0.024635 0.003458 4.66442 6.12996 19.87207 0.001074 -0.010047 0.026023 4.72371 1.98337 21.60601 0.000687 0.024635 0.003458 2.02553 0.05023 20.48071 0.011369 -0.005493 -0.006839 2.00993 8.17565 21.54521 -0.006722 0.010278 -0.001380 5.63076 5.00052 20.48071 0.011369 -0.005493 -0.006839 5.61516 3.22535 21.54521 -0.006722 0.010278 -0.001380 0.88331 4.96023 20.50612 -0.023398 -0.006689 -0.008252 0.92094 3.21698 21.54077 0.019633 0.013571 0.011184 4.48854 0.00994 20.50612 -0.023398 -0.006689 -0.008252 4.52618 8.16728 21.54077 0.019633 0.013571 0.011184 1.85579 6.09393 19.88981 -0.001797 0.005241 -0.007211 1.78719 1.97462 21.70150 0.001040 0.019303 0.011553 5.46103 1.14364 19.88981 -0.001797 0.005241 -0.007211 5.39243 6.92491 21.70150 0.001040 0.019303 0.011553 2.69665 5.96041 23.20970 -0.004978 -0.004750 0.008168 2.43824 3.20070 18.87186 -0.002703 -0.003080 0.002530 6.30189 1.01012 23.20970 -0.004978 -0.004750 0.008168 6.04347 8.15100 18.87186 -0.002703 -0.003080 0.002530 -0.53238 -0.35384 23.87377 -0.014303 0.008877 -0.010628 0.43810 8.02111 18.88064 0.010843 -0.002202 0.008413 3.07286 4.59645 23.87377 -0.014303 0.008877 -0.010628 4.04334 3.07081 18.88064 0.010843 -0.002202 0.008413 ----------------------------------------------------------------------------------- total drift: 0.011541 -0.004796 0.006956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8250704120 eV energy without entropy= -504.8250704120 energy(sigma->0) = -504.82507041 d Force = 0.7630230E-03[ 0.247E-03, 0.128E-02] d Energy = 0.8602628E-03-0.972E-04 d Force =-0.2158484E+02[-0.216E+02,-0.216E+02] d Ewald =-0.2158484E+02 0.199E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000860 1 .order -0.000763 -0.001280 -0.000247 (g-gl).g = 0.446E-02 g.g = 0.401E-02 gl.gl = 0.514E-02 g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho =-0.651E-03 gamma = 0.86782 trial = 0.37096 opt step = 0.42473 (harmonic = 0.45949) maximal distance =0.00433756 next E = -504.825089 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1554165E-03 (-0.2197553E-02) number of electron 319.9999984 magnetization augmentation part 24.2865269 magnetization free energy = -0.499470030939E+03 energy without entropy= -0.499470030939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4905403E-04 (-0.4872828E-04) number of electron 319.9999984 magnetization augmentation part 24.2862966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 1.0283 free energy = -0.499470079993E+03 energy without entropy= -0.499470079993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 423( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1966524E-05 (-0.9139467E-06) number of electron 319.9999984 magnetization augmentation part 24.2862966 magnetization free energy = -0.499470081960E+03 energy without entropy= -0.499470081960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6623 2 -41.6623 3 -44.6611 4 -44.6611 5-100.1156 6 -96.0986 7-100.1156 8 -96.0986 9 -79.8820 10 -75.7526 11 -79.8820 12 -75.7526 13 -80.2147 14 -75.3819 15 -80.2147 16 -75.3819 17 -79.4614 18 -76.2221 19 -79.4614 20 -76.2221 21 -79.7946 22 -76.0060 23 -79.7946 24 -76.0060 25 -78.5671 26 -77.1636 27 -78.5671 28 -77.1636 29 -78.5519 30 -76.6809 31 -78.5519 32 -76.6809 33 -77.5687 34 -77.3442 35 -77.5687 36 -77.3442 37 -80.7990 38 -80.7382 39 -80.7990 40 -80.7382 41 -80.7601 42 -80.6087 43 -80.7601 44 -80.6087 45 -81.6291 46 -79.9286 47 -81.6291 48 -79.9286 49 -42.5293 50 -39.4256 51 -42.5293 52 -39.4256 53 -42.3179 54 -40.6468 55 -42.3179 56 -40.6468 57 -42.3573 58 -39.9232 59 -42.3573 60 -39.9232 61 -42.1029 62 -39.8244 63 -42.1029 64 -39.8244 65 -41.4023 66 -39.6969 67 -41.4023 68 -39.6969 69 -40.0203 70 -41.0882 71 -40.0203 72 -41.0882 73 -43.7669 74 -44.1860 75 -43.7669 76 -44.1860 77 -44.1656 78 -44.1306 79 -44.1656 80 -44.1306 81 -44.1165 82 -44.0888 83 -44.1165 84 -44.0888 85 -43.5373 86 -44.0877 87 -43.5373 88 -44.0877 89 -45.4373 90 -43.3287 91 -45.4373 92 -43.3287 93 -45.4570 94 -43.2676 95 -45.4570 96 -43.2676 E-fermi : -1.7291 XC(G=0): -4.2309 alpha+bet : -3.1374 Fermi energy: -1.7291418424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5690 2.00000 2 -28.5509 2.00000 3 -26.3297 2.00000 4 -26.3185 2.00000 5 -25.7524 2.00000 6 -25.6553 2.00000 7 -25.5649 2.00000 8 -25.4796 2.00000 9 -25.4501 2.00000 10 -25.2168 2.00000 11 -25.1053 2.00000 12 -25.0534 2.00000 13 -24.6592 2.00000 14 -24.6524 2.00000 15 -24.5188 2.00000 16 -24.4968 2.00000 17 -24.4250 2.00000 18 -24.4076 2.00000 19 -24.3765 2.00000 20 -24.3585 2.00000 21 -24.1721 2.00000 22 -24.0732 2.00000 23 -23.3598 2.00000 24 -23.3328 2.00000 25 -23.2503 2.00000 26 -23.2456 2.00000 27 -22.2052 2.00000 28 -22.2041 2.00000 29 -21.8698 2.00000 30 -21.8654 2.00000 31 -21.7072 2.00000 32 -21.6270 2.00000 33 -21.3548 2.00000 34 -21.2463 2.00000 35 -20.4518 2.00000 36 -20.3860 2.00000 37 -20.3526 2.00000 38 -20.3221 2.00000 39 -20.1759 2.00000 40 -20.1067 2.00000 41 -14.8649 2.00000 42 -14.4785 2.00000 43 -14.1768 2.00000 44 -14.1518 2.00000 45 -13.8916 2.00000 46 -13.7696 2.00000 47 -13.5136 2.00000 48 -13.1726 2.00000 49 -12.9750 2.00000 50 -12.8611 2.00000 51 -12.8545 2.00000 52 -12.8531 2.00000 53 -12.6344 2.00000 54 -12.6039 2.00000 55 -12.0619 2.00000 56 -11.8795 2.00000 57 -11.8303 2.00000 58 -11.6931 2.00000 59 -11.6470 2.00000 60 -11.3310 2.00000 61 -11.3037 2.00000 62 -11.2527 2.00000 63 -11.1089 2.00000 64 -10.9796 2.00000 65 -10.8550 2.00000 66 -10.7635 2.00000 67 -10.7593 2.00000 68 -10.7145 2.00000 69 -10.6111 2.00000 70 -10.5301 2.00000 71 -10.4092 2.00000 72 -10.3087 2.00000 73 -10.2191 2.00000 74 -10.0919 2.00000 75 -10.0573 2.00000 76 -10.0553 2.00000 77 -10.0282 2.00000 78 -9.7976 2.00000 79 -9.7745 2.00000 80 -9.7567 2.00000 81 -9.7515 2.00000 82 -9.6588 2.00000 83 -9.6321 2.00000 84 -9.5067 2.00000 85 -9.1945 2.00000 86 -8.9044 2.00000 87 -8.7864 2.00000 88 -8.6921 2.00000 89 -8.5491 2.00000 90 -8.5100 2.00000 91 -8.4877 2.00000 92 -8.3868 2.00000 93 -8.3834 2.00000 94 -8.3232 2.00000 95 -8.2561 2.00000 96 -8.2498 2.00000 97 -8.1428 2.00000 98 -8.1151 2.00000 99 -8.0194 2.00000 100 -7.9957 2.00000 101 -7.9449 2.00000 102 -7.9341 2.00000 103 -7.9267 2.00000 104 -7.9046 2.00000 105 -7.8712 2.00000 106 -7.8539 2.00000 107 -7.7866 2.00000 108 -7.7780 2.00000 109 -7.7532 2.00000 110 -7.5705 2.00000 111 -7.5603 2.00000 112 -7.5361 2.00000 113 -7.5033 2.00000 114 -7.3523 2.00000 115 -7.2072 2.00000 116 -6.9943 2.00000 117 -6.8520 2.00000 118 -6.8255 2.00000 119 -6.8221 2.00000 120 -6.7934 2.00000 121 -6.7350 2.00000 122 -6.7009 2.00000 123 -6.5635 2.00000 124 -6.5440 2.00000 125 -6.3766 2.00000 126 -6.3622 2.00000 127 -6.2792 2.00000 128 -6.2750 2.00000 129 -6.2231 2.00000 130 -6.1168 2.00000 131 -6.0771 2.00000 132 -6.0172 2.00000 133 -5.4378 2.00000 134 -5.3989 2.00000 135 -5.3826 2.00000 136 -5.2748 2.00000 137 -5.1148 2.00000 138 -5.0493 2.00000 139 -4.9205 2.00000 140 -4.8011 2.00000 141 -4.5732 2.00000 142 -4.5451 2.00000 143 -4.4955 2.00000 144 -4.3357 2.00000 145 -4.3207 2.00000 146 -4.2309 2.00000 147 -3.9868 2.00000 148 -3.9649 2.00000 149 -3.8714 2.00000 150 -3.8588 2.00000 151 -3.7630 2.00000 152 -3.7471 2.00000 153 -3.5861 2.00000 154 -3.4750 2.00000 155 -2.5200 2.00000 156 -2.4664 2.00000 157 -2.3142 2.00000 158 -2.2098 2.00000 159 -2.0130 2.00000 160 -1.9917 2.00000 161 -1.4547 0.00000 162 -0.2099 0.00000 163 0.0316 0.00000 164 0.4424 0.00000 165 1.0264 0.00000 166 1.2633 0.00000 167 1.6403 0.00000 168 1.8404 0.00000 169 1.9517 0.00000 170 1.9869 0.00000 171 2.0446 0.00000 172 2.3234 0.00000 173 2.4555 0.00000 174 2.4640 0.00000 175 2.6482 0.00000 176 2.7539 0.00000 177 2.8893 0.00000 178 2.9111 0.00000 179 2.9404 0.00000 180 2.9916 0.00000 181 3.0254 0.00000 182 3.1799 0.00000 183 3.2525 0.00000 184 3.3130 0.00000 185 3.4340 0.00000 186 3.4690 0.00000 187 3.5229 0.00000 188 3.6996 0.00000 189 3.7460 0.00000 190 3.7735 0.00000 191 3.8440 0.00000 192 3.9464 0.00000 193 4.1035 0.00000 194 4.1198 0.00000 195 4.1552 0.00000 196 4.2011 0.00000 197 4.2450 0.00000 198 4.4577 0.00000 199 4.4746 0.00000 200 4.5512 0.00000 201 4.7428 0.00000 202 5.0469 0.00000 203 5.0470 0.00000 204 5.0627 0.00000 205 5.1400 0.00000 206 5.2008 0.00000 207 5.2027 0.00000 208 5.3071 0.00000 209 5.3123 0.00000 210 5.3679 0.00000 211 5.4407 0.00000 212 5.4891 0.00000 213 5.5065 0.00000 214 5.5530 0.00000 215 5.6201 0.00000 216 5.6592 0.00000 217 5.7197 0.00000 218 5.7767 0.00000 219 5.7902 0.00000 220 5.8192 0.00000 221 5.8355 0.00000 222 5.9325 0.00000 223 5.9788 0.00000 224 6.0336 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5624 2.00000 2 -28.5533 2.00000 3 -26.3263 2.00000 4 -26.3208 2.00000 5 -25.7342 2.00000 6 -25.6883 2.00000 7 -25.5395 2.00000 8 -25.4988 2.00000 9 -25.4026 2.00000 10 -25.2872 2.00000 11 -25.0966 2.00000 12 -25.0715 2.00000 13 -24.7085 2.00000 14 -24.6980 2.00000 15 -24.5125 2.00000 16 -24.5015 2.00000 17 -24.4868 2.00000 18 -24.4714 2.00000 19 -24.2502 2.00000 20 -24.2218 2.00000 21 -24.1516 2.00000 22 -24.0785 2.00000 23 -23.3556 2.00000 24 -23.3422 2.00000 25 -23.2475 2.00000 26 -23.2455 2.00000 27 -22.2015 2.00000 28 -22.2005 2.00000 29 -21.9065 2.00000 30 -21.9047 2.00000 31 -21.6572 2.00000 32 -21.6178 2.00000 33 -21.3185 2.00000 34 -21.2670 2.00000 35 -20.4316 2.00000 36 -20.3943 2.00000 37 -20.3570 2.00000 38 -20.3461 2.00000 39 -20.1539 2.00000 40 -20.1194 2.00000 41 -14.8368 2.00000 42 -14.6633 2.00000 43 -14.1708 2.00000 44 -14.1576 2.00000 45 -13.8952 2.00000 46 -13.8206 2.00000 47 -13.3732 2.00000 48 -13.2858 2.00000 49 -13.1114 2.00000 50 -13.0760 2.00000 51 -12.8124 2.00000 52 -12.7901 2.00000 53 -12.5947 2.00000 54 -12.5370 2.00000 55 -11.9911 2.00000 56 -11.9594 2.00000 57 -11.6360 2.00000 58 -11.5575 2.00000 59 -11.5424 2.00000 60 -11.3060 2.00000 61 -11.2811 2.00000 62 -11.2716 2.00000 63 -11.0476 2.00000 64 -10.9717 2.00000 65 -10.8633 2.00000 66 -10.8293 2.00000 67 -10.7923 2.00000 68 -10.6753 2.00000 69 -10.5736 2.00000 70 -10.5105 2.00000 71 -10.3184 2.00000 72 -10.2702 2.00000 73 -10.1445 2.00000 74 -10.1212 2.00000 75 -10.0819 2.00000 76 -10.0442 2.00000 77 -10.0195 2.00000 78 -9.9985 2.00000 79 -9.7641 2.00000 80 -9.7606 2.00000 81 -9.7329 2.00000 82 -9.6282 2.00000 83 -9.5734 2.00000 84 -9.4735 2.00000 85 -9.1585 2.00000 86 -8.9272 2.00000 87 -8.8426 2.00000 88 -8.7247 2.00000 89 -8.6038 2.00000 90 -8.5683 2.00000 91 -8.3950 2.00000 92 -8.3783 2.00000 93 -8.3393 2.00000 94 -8.3189 2.00000 95 -8.2494 2.00000 96 -8.2081 2.00000 97 -8.1596 2.00000 98 -8.1328 2.00000 99 -8.0926 2.00000 100 -8.0598 2.00000 101 -8.0433 2.00000 102 -8.0025 2.00000 103 -7.9770 2.00000 104 -7.8705 2.00000 105 -7.8558 2.00000 106 -7.8051 2.00000 107 -7.7926 2.00000 108 -7.7273 2.00000 109 -7.6830 2.00000 110 -7.5926 2.00000 111 -7.5511 2.00000 112 -7.5483 2.00000 113 -7.5091 2.00000 114 -7.5058 2.00000 115 -7.1354 2.00000 116 -7.0794 2.00000 117 -6.8632 2.00000 118 -6.8606 2.00000 119 -6.7899 2.00000 120 -6.7477 2.00000 121 -6.7426 2.00000 122 -6.7134 2.00000 123 -6.4712 2.00000 124 -6.4699 2.00000 125 -6.3903 2.00000 126 -6.3713 2.00000 127 -6.3251 2.00000 128 -6.2489 2.00000 129 -6.2221 2.00000 130 -6.2059 2.00000 131 -6.1307 2.00000 132 -6.1098 2.00000 133 -5.4717 2.00000 134 -5.4442 2.00000 135 -5.3562 2.00000 136 -5.2829 2.00000 137 -5.0813 2.00000 138 -5.0460 2.00000 139 -4.8912 2.00000 140 -4.8436 2.00000 141 -4.5682 2.00000 142 -4.5586 2.00000 143 -4.4299 2.00000 144 -4.3640 2.00000 145 -4.3302 2.00000 146 -4.3010 2.00000 147 -4.0022 2.00000 148 -3.9965 2.00000 149 -3.8511 2.00000 150 -3.8287 2.00000 151 -3.7673 2.00000 152 -3.7666 2.00000 153 -3.5486 2.00000 154 -3.4926 2.00000 155 -2.4938 2.00000 156 -2.4686 2.00000 157 -2.2853 2.00000 158 -2.2337 2.00000 159 -2.0141 2.00000 160 -2.0039 2.00000 161 -1.0980 0.00000 162 -0.3791 0.00000 163 0.3704 0.00000 164 0.5825 0.00000 165 0.7311 0.00000 166 1.2665 0.00000 167 1.4562 0.00000 168 1.7017 0.00000 169 1.8680 0.00000 170 1.9139 0.00000 171 2.1784 0.00000 172 2.3494 0.00000 173 2.4620 0.00000 174 2.4964 0.00000 175 2.5821 0.00000 176 2.7039 0.00000 177 2.8655 0.00000 178 2.8658 0.00000 179 3.0434 0.00000 180 3.0819 0.00000 181 3.1087 0.00000 182 3.1574 0.00000 183 3.3143 0.00000 184 3.3625 0.00000 185 3.4100 0.00000 186 3.4674 0.00000 187 3.5226 0.00000 188 3.5645 0.00000 189 3.7788 0.00000 190 3.8520 0.00000 191 3.9541 0.00000 192 3.9878 0.00000 193 4.2259 0.00000 194 4.2698 0.00000 195 4.3333 0.00000 196 4.3635 0.00000 197 4.3670 0.00000 198 4.4989 0.00000 199 4.6017 0.00000 200 4.6357 0.00000 201 4.7547 0.00000 202 4.7828 0.00000 203 4.8757 0.00000 204 5.0042 0.00000 205 5.0427 0.00000 206 5.0921 0.00000 207 5.1225 0.00000 208 5.2459 0.00000 209 5.2554 0.00000 210 5.3524 0.00000 211 5.4092 0.00000 212 5.4104 0.00000 213 5.5653 0.00000 214 5.5804 0.00000 215 5.6539 0.00000 216 5.6804 0.00000 217 5.7280 0.00000 218 5.7545 0.00000 219 5.8034 0.00000 220 5.8175 0.00000 221 5.8766 0.00000 222 5.9092 0.00000 223 6.0133 0.00000 224 6.0426 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5600 2.00000 2 -28.5600 2.00000 3 -26.3240 2.00000 4 -26.3240 2.00000 5 -25.6992 2.00000 6 -25.6992 2.00000 7 -25.5772 2.00000 8 -25.5772 2.00000 9 -25.2542 2.00000 10 -25.2542 2.00000 11 -25.1137 2.00000 12 -25.1137 2.00000 13 -24.6542 2.00000 14 -24.6542 2.00000 15 -24.5079 2.00000 16 -24.5079 2.00000 17 -24.4155 2.00000 18 -24.4155 2.00000 19 -24.3680 2.00000 20 -24.3680 2.00000 21 -24.1187 2.00000 22 -24.1187 2.00000 23 -23.3468 2.00000 24 -23.3468 2.00000 25 -23.2479 2.00000 26 -23.2479 2.00000 27 -22.2048 2.00000 28 -22.2048 2.00000 29 -21.8688 2.00000 30 -21.8688 2.00000 31 -21.6656 2.00000 32 -21.6656 2.00000 33 -21.3042 2.00000 34 -21.3042 2.00000 35 -20.4154 2.00000 36 -20.4154 2.00000 37 -20.3361 2.00000 38 -20.3361 2.00000 39 -20.1424 2.00000 40 -20.1424 2.00000 41 -14.7226 2.00000 42 -14.7226 2.00000 43 -14.1628 2.00000 44 -14.1628 2.00000 45 -13.6610 2.00000 46 -13.6610 2.00000 47 -13.4824 2.00000 48 -13.4824 2.00000 49 -12.9328 2.00000 50 -12.9328 2.00000 51 -12.8281 2.00000 52 -12.8281 2.00000 53 -12.6639 2.00000 54 -12.6639 2.00000 55 -11.9306 2.00000 56 -11.9306 2.00000 57 -11.7073 2.00000 58 -11.7073 2.00000 59 -11.5180 2.00000 60 -11.5180 2.00000 61 -11.2968 2.00000 62 -11.2968 2.00000 63 -11.0118 2.00000 64 -11.0118 2.00000 65 -10.8408 2.00000 66 -10.8408 2.00000 67 -10.7818 2.00000 68 -10.7818 2.00000 69 -10.5767 2.00000 70 -10.5767 2.00000 71 -10.3473 2.00000 72 -10.3473 2.00000 73 -10.1295 2.00000 74 -10.1295 2.00000 75 -10.0657 2.00000 76 -10.0657 2.00000 77 -9.8656 2.00000 78 -9.8656 2.00000 79 -9.7715 2.00000 80 -9.7715 2.00000 81 -9.7076 2.00000 82 -9.7076 2.00000 83 -9.6000 2.00000 84 -9.6000 2.00000 85 -9.0206 2.00000 86 -9.0206 2.00000 87 -8.7257 2.00000 88 -8.7257 2.00000 89 -8.5301 2.00000 90 -8.5301 2.00000 91 -8.4774 2.00000 92 -8.4774 2.00000 93 -8.3353 2.00000 94 -8.3353 2.00000 95 -8.2130 2.00000 96 -8.2130 2.00000 97 -8.1591 2.00000 98 -8.1591 2.00000 99 -8.0454 2.00000 100 -8.0454 2.00000 101 -8.0002 2.00000 102 -8.0002 2.00000 103 -7.8777 2.00000 104 -7.8777 2.00000 105 -7.7985 2.00000 106 -7.7985 2.00000 107 -7.7602 2.00000 108 -7.7602 2.00000 109 -7.6300 2.00000 110 -7.6300 2.00000 111 -7.5272 2.00000 112 -7.5272 2.00000 113 -7.5083 2.00000 114 -7.5083 2.00000 115 -7.1483 2.00000 116 -7.1483 2.00000 117 -6.9092 2.00000 118 -6.9092 2.00000 119 -6.7582 2.00000 120 -6.7582 2.00000 121 -6.7293 2.00000 122 -6.7293 2.00000 123 -6.4884 2.00000 124 -6.4884 2.00000 125 -6.3508 2.00000 126 -6.3508 2.00000 127 -6.2543 2.00000 128 -6.2543 2.00000 129 -6.2150 2.00000 130 -6.2150 2.00000 131 -6.0527 2.00000 132 -6.0527 2.00000 133 -5.3968 2.00000 134 -5.3968 2.00000 135 -5.3279 2.00000 136 -5.3279 2.00000 137 -5.0902 2.00000 138 -5.0902 2.00000 139 -4.8525 2.00000 140 -4.8525 2.00000 141 -4.5470 2.00000 142 -4.5470 2.00000 143 -4.3877 2.00000 144 -4.3877 2.00000 145 -4.3282 2.00000 146 -4.3282 2.00000 147 -3.9899 2.00000 148 -3.9899 2.00000 149 -3.8333 2.00000 150 -3.8333 2.00000 151 -3.7865 2.00000 152 -3.7865 2.00000 153 -3.5245 2.00000 154 -3.5245 2.00000 155 -2.4859 2.00000 156 -2.4859 2.00000 157 -2.2618 2.00000 158 -2.2618 2.00000 159 -2.0070 2.00000 160 -2.0070 2.00000 161 -1.0167 0.00000 162 -1.0167 0.00000 163 0.4272 0.00000 164 0.4272 0.00000 165 1.2668 0.00000 166 1.2668 0.00000 167 1.5949 0.00000 168 1.5949 0.00000 169 1.9845 0.00000 170 1.9845 0.00000 171 2.2090 0.00000 172 2.2090 0.00000 173 2.5180 0.00000 174 2.5180 0.00000 175 2.6502 0.00000 176 2.6502 0.00000 177 2.8830 0.00000 178 2.8830 0.00000 179 2.9761 0.00000 180 2.9761 0.00000 181 3.0996 0.00000 182 3.0996 0.00000 183 3.2142 0.00000 184 3.2142 0.00000 185 3.4804 0.00000 186 3.4804 0.00000 187 3.5686 0.00000 188 3.5686 0.00000 189 3.6630 0.00000 190 3.6630 0.00000 191 3.8953 0.00000 192 3.8953 0.00000 193 4.2648 0.00000 194 4.2648 0.00000 195 4.3569 0.00000 196 4.3569 0.00000 197 4.4783 0.00000 198 4.4783 0.00000 199 4.6117 0.00000 200 4.6117 0.00000 201 4.8285 0.00000 202 4.8285 0.00000 203 4.9178 0.00000 204 4.9178 0.00000 205 4.9983 0.00000 206 4.9983 0.00000 207 5.2145 0.00000 208 5.2145 0.00000 209 5.2736 0.00000 210 5.2736 0.00000 211 5.4545 0.00000 212 5.4545 0.00000 213 5.5038 0.00000 214 5.5038 0.00000 215 5.6005 0.00000 216 5.6005 0.00000 217 5.7408 0.00000 218 5.7408 0.00000 219 5.8782 0.00000 220 5.8782 0.00000 221 5.9239 0.00000 222 5.9239 0.00000 223 6.0204 0.00000 224 6.0204 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5579 2.00000 2 -28.5578 2.00000 3 -26.3245 2.00000 4 -26.3222 2.00000 5 -25.6927 2.00000 6 -25.6808 2.00000 7 -25.6019 2.00000 8 -25.5921 2.00000 9 -25.2482 2.00000 10 -25.2305 2.00000 11 -25.1374 2.00000 12 -25.1303 2.00000 13 -24.7150 2.00000 14 -24.7099 2.00000 15 -24.5079 2.00000 16 -24.5061 2.00000 17 -24.4839 2.00000 18 -24.4689 2.00000 19 -24.2384 2.00000 20 -24.2361 2.00000 21 -24.1105 2.00000 22 -24.1095 2.00000 23 -23.3547 2.00000 24 -23.3424 2.00000 25 -23.2470 2.00000 26 -23.2469 2.00000 27 -22.2020 2.00000 28 -22.2002 2.00000 29 -21.9150 2.00000 30 -21.9015 2.00000 31 -21.6479 2.00000 32 -21.6151 2.00000 33 -21.3215 2.00000 34 -21.2703 2.00000 35 -20.4332 2.00000 36 -20.3961 2.00000 37 -20.3512 2.00000 38 -20.3489 2.00000 39 -20.1599 2.00000 40 -20.1130 2.00000 41 -14.7803 2.00000 42 -14.7558 2.00000 43 -14.1691 2.00000 44 -14.1566 2.00000 45 -13.7727 2.00000 46 -13.7596 2.00000 47 -13.4352 2.00000 48 -13.4095 2.00000 49 -13.1143 2.00000 50 -13.0811 2.00000 51 -12.8324 2.00000 52 -12.7935 2.00000 53 -12.5711 2.00000 54 -12.5669 2.00000 55 -11.8876 2.00000 56 -11.8075 2.00000 57 -11.7210 2.00000 58 -11.6941 2.00000 59 -11.4889 2.00000 60 -11.3400 2.00000 61 -11.3352 2.00000 62 -11.1845 2.00000 63 -11.0383 2.00000 64 -10.9717 2.00000 65 -10.8731 2.00000 66 -10.8536 2.00000 67 -10.8077 2.00000 68 -10.6963 2.00000 69 -10.6199 2.00000 70 -10.4335 2.00000 71 -10.3036 2.00000 72 -10.2399 2.00000 73 -10.1270 2.00000 74 -10.1247 2.00000 75 -10.0777 2.00000 76 -10.0324 2.00000 77 -10.0254 2.00000 78 -9.9891 2.00000 79 -9.7341 2.00000 80 -9.7308 2.00000 81 -9.7162 2.00000 82 -9.7027 2.00000 83 -9.5567 2.00000 84 -9.5503 2.00000 85 -9.1063 2.00000 86 -9.0585 2.00000 87 -8.7697 2.00000 88 -8.7666 2.00000 89 -8.6450 2.00000 90 -8.5793 2.00000 91 -8.3956 2.00000 92 -8.3664 2.00000 93 -8.3257 2.00000 94 -8.3103 2.00000 95 -8.2352 2.00000 96 -8.2121 2.00000 97 -8.1492 2.00000 98 -8.1487 2.00000 99 -8.1338 2.00000 100 -8.0939 2.00000 101 -8.0233 2.00000 102 -8.0049 2.00000 103 -7.9072 2.00000 104 -7.8837 2.00000 105 -7.8017 2.00000 106 -7.7948 2.00000 107 -7.7030 2.00000 108 -7.6886 2.00000 109 -7.6587 2.00000 110 -7.6055 2.00000 111 -7.5999 2.00000 112 -7.5245 2.00000 113 -7.5095 2.00000 114 -7.4711 2.00000 115 -7.2360 2.00000 116 -7.0855 2.00000 117 -7.0194 2.00000 118 -6.8003 2.00000 119 -6.7942 2.00000 120 -6.7515 2.00000 121 -6.7392 2.00000 122 -6.6883 2.00000 123 -6.5079 2.00000 124 -6.4188 2.00000 125 -6.4030 2.00000 126 -6.3345 2.00000 127 -6.3267 2.00000 128 -6.2680 2.00000 129 -6.2239 2.00000 130 -6.2224 2.00000 131 -6.1175 2.00000 132 -6.1139 2.00000 133 -5.5004 2.00000 134 -5.4104 2.00000 135 -5.3426 2.00000 136 -5.2657 2.00000 137 -5.0741 2.00000 138 -5.0439 2.00000 139 -4.9060 2.00000 140 -4.8648 2.00000 141 -4.5896 2.00000 142 -4.4949 2.00000 143 -4.4616 2.00000 144 -4.3856 2.00000 145 -4.3138 2.00000 146 -4.2987 2.00000 147 -3.9971 2.00000 148 -3.9904 2.00000 149 -3.8792 2.00000 150 -3.8095 2.00000 151 -3.7815 2.00000 152 -3.7732 2.00000 153 -3.5305 2.00000 154 -3.4950 2.00000 155 -2.5029 2.00000 156 -2.4674 2.00000 157 -2.2974 2.00000 158 -2.2168 2.00000 159 -2.0180 2.00000 160 -1.9958 2.00000 161 -0.7876 0.00000 162 -0.7127 0.00000 163 0.3101 0.00000 164 0.3191 0.00000 165 1.0392 0.00000 166 1.0576 0.00000 167 1.5384 0.00000 168 1.7226 0.00000 169 2.0588 0.00000 170 2.1037 0.00000 171 2.2686 0.00000 172 2.3217 0.00000 173 2.4257 0.00000 174 2.5626 0.00000 175 2.6925 0.00000 176 2.7174 0.00000 177 2.7975 0.00000 178 2.9113 0.00000 179 3.0492 0.00000 180 3.1093 0.00000 181 3.1256 0.00000 182 3.1567 0.00000 183 3.2617 0.00000 184 3.2881 0.00000 185 3.3519 0.00000 186 3.4694 0.00000 187 3.5363 0.00000 188 3.5681 0.00000 189 3.6609 0.00000 190 3.6938 0.00000 191 3.9373 0.00000 192 3.9526 0.00000 193 4.1489 0.00000 194 4.1558 0.00000 195 4.2960 0.00000 196 4.3995 0.00000 197 4.5156 0.00000 198 4.5282 0.00000 199 4.6597 0.00000 200 4.6731 0.00000 201 4.7805 0.00000 202 4.8235 0.00000 203 4.8468 0.00000 204 4.9467 0.00000 205 4.9534 0.00000 206 4.9905 0.00000 207 5.0765 0.00000 208 5.1681 0.00000 209 5.1984 0.00000 210 5.3236 0.00000 211 5.4096 0.00000 212 5.4599 0.00000 213 5.5603 0.00000 214 5.5926 0.00000 215 5.6266 0.00000 216 5.6357 0.00000 217 5.6645 0.00000 218 5.7089 0.00000 219 5.7630 0.00000 220 5.8401 0.00000 221 5.8461 0.00000 222 5.9044 0.00000 223 5.9251 0.00000 224 5.9702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288872 Edisp (eV): -5.35502 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79656.30178 80093.12337-86619.33106 -385.63944 367.52884 333.20328 Hartree 84438.35598 84770.49680-78837.08925 -207.76398 175.72193 198.76763 E(xc) -1470.83374 -1470.15378 -1473.68170 -0.91494 1.01454 0.89464 Local ************************161093.73396 561.02230 -504.07285 -505.93879 n-local -843.26801 -834.73194 -857.26607 -2.37356 0.50301 0.97616 augment 207.63883 208.36227 219.77512 2.07203 -2.56276 -1.57504 Kinetic 6077.46446 6073.33536 6264.28561 34.11561 -37.74862 -26.87410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80752 -6.66749 -5.93160 0.11843 -0.07396 -0.01265 ------------------------------------------------------------------------------------- Total 3.70920 0.43488 -2.76634 0.63645 0.31014 -0.55888 in kB 3.20179 0.37539 -2.38791 0.54938 0.26771 -0.48243 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.387E+01 0.393E+00 0.147E+03 -.308E+01 -.708E-01 -.148E+03 -.799E+00 -.337E+00 0.139E+01 -.380E-03 -.518E-04 -.189E-03 0.387E+01 0.393E+00 0.147E+03 -.308E+01 -.708E-01 -.148E+03 -.799E+00 -.337E+00 0.139E+01 -.380E-03 -.518E-04 -.189E-03 -.164E+01 0.102E+01 -.282E+03 0.144E+01 -.165E+01 0.281E+03 0.221E+00 0.621E+00 0.106E+01 -.151E-03 0.678E-04 -.168E-02 -.164E+01 0.102E+01 -.282E+03 0.144E+01 -.165E+01 0.281E+03 0.221E+00 0.621E+00 0.106E+01 -.151E-03 0.678E-04 -.168E-02 -.671E+01 -.541E+01 -.293E+03 0.556E+01 0.694E+01 0.287E+03 0.113E+01 -.154E+01 0.593E+01 0.997E-03 0.253E-03 -.457E-02 0.345E+01 0.363E+01 0.995E+03 -.461E+01 -.650E+01 -.100E+04 0.116E+01 0.289E+01 0.586E+01 -.166E-02 -.132E-02 -.431E-03 -.671E+01 -.541E+01 -.293E+03 0.556E+01 0.694E+01 0.287E+03 0.113E+01 -.154E+01 0.593E+01 0.997E-03 0.253E-03 -.457E-02 0.345E+01 0.363E+01 0.995E+03 -.461E+01 -.650E+01 -.100E+04 0.116E+01 0.289E+01 0.586E+01 -.166E-02 -.132E-02 -.431E-03 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.357E+02 0.223E+02 0.923E+01 0.274E-02 0.660E-03 -.612E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.253E+02 0.201E+02 -.516E-02 -.200E-03 0.678E-03 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.357E+02 0.223E+02 0.923E+01 0.274E-02 0.660E-03 -.612E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.253E+02 0.201E+02 -.516E-02 -.200E-03 0.678E-03 -.749E+01 -.850E+02 -.871E+03 0.851E+01 0.953E+02 0.902E+03 -.101E+01 -.103E+02 -.305E+02 0.442E-02 0.585E-03 -.508E-02 -.196E+02 0.236E+03 0.125E+04 0.235E+02 -.278E+03 -.128E+04 -.390E+01 0.425E+02 0.323E+02 -.823E-02 -.168E-03 -.689E-02 -.749E+01 -.850E+02 -.871E+03 0.851E+01 0.953E+02 0.902E+03 -.101E+01 -.103E+02 -.305E+02 0.442E-02 0.585E-03 -.508E-02 -.196E+02 0.236E+03 0.125E+04 0.235E+02 -.278E+03 -.128E+04 -.390E+01 0.425E+02 0.323E+02 -.823E-02 -.168E-03 -.689E-02 -.208E+01 -.208E+03 0.230E+02 0.206E+01 0.249E+03 -.528E+02 0.292E-01 -.416E+02 0.298E+02 0.344E-03 0.406E-02 -.610E-02 0.640E+02 0.100E+03 0.476E+03 -.695E+02 -.113E+03 -.447E+03 0.550E+01 0.134E+02 -.297E+02 -.107E-02 -.304E-02 -.171E-02 -.208E+01 -.208E+03 0.230E+02 0.206E+01 0.249E+03 -.528E+02 0.292E-01 -.416E+02 0.298E+02 0.344E-03 0.406E-02 -.610E-02 0.640E+02 0.100E+03 0.476E+03 -.695E+02 -.113E+03 -.447E+03 0.550E+01 0.134E+02 -.297E+02 -.107E-02 -.304E-02 -.171E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.953E+01 -.334E-04 -.125E-02 -.252E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 -.249E-02 0.137E-02 -.196E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.953E+01 -.334E-04 -.125E-02 -.252E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 -.249E-02 0.137E-02 -.196E-02 -.106E+02 -.167E+02 0.200E+03 -.197E+01 0.102E+02 -.236E+03 0.126E+02 0.651E+01 0.359E+02 -.219E-02 0.826E-04 -.277E-02 0.213E+02 0.280E+02 0.605E+03 -.127E+02 -.393E+02 -.578E+03 -.867E+01 0.113E+02 -.272E+02 -.842E-02 0.646E-02 0.489E-02 -.106E+02 -.167E+02 0.200E+03 -.197E+01 0.102E+02 -.236E+03 0.126E+02 0.651E+01 0.359E+02 -.219E-02 0.826E-04 -.277E-02 0.213E+02 0.280E+02 0.605E+03 -.127E+02 -.393E+02 -.578E+03 -.867E+01 0.113E+02 -.272E+02 -.842E-02 0.646E-02 0.489E-02 -.327E+02 0.417E+02 0.945E+02 0.674E+02 -.545E+02 -.738E+02 -.346E+02 0.128E+02 -.208E+02 0.443E-03 0.209E-02 -.191E-02 0.478E+02 -.547E+02 0.754E+03 -.723E+02 0.636E+02 -.745E+03 0.246E+02 -.888E+01 -.936E+01 -.131E-02 -.324E-02 -.941E-04 -.327E+02 0.417E+02 0.945E+02 0.674E+02 -.545E+02 -.738E+02 -.346E+02 0.128E+02 -.208E+02 0.443E-03 0.209E-02 -.191E-02 0.478E+02 -.547E+02 0.754E+03 -.723E+02 0.636E+02 -.745E+03 0.246E+02 -.888E+01 -.936E+01 -.131E-02 -.324E-02 -.941E-04 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 -.588E-02 -.158E-02 -.501E-02 -.557E+02 -.124E+02 0.510E+03 0.413E+02 -.656E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 -.548E-02 -.936E-03 -.301E-02 0.535E+02 -.295E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 -.588E-02 -.158E-02 -.501E-02 -.557E+02 -.124E+02 0.510E+03 0.413E+02 -.656E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 -.548E-02 -.936E-03 -.301E-02 0.115E+01 -.490E+01 -.770E+03 -.189E+02 0.697E+01 0.798E+03 0.177E+02 -.204E+01 -.280E+02 0.178E-02 -.154E-02 -.626E-02 0.370E+02 0.224E+01 -.109E+04 -.575E+02 0.137E+02 0.112E+04 0.205E+02 -.160E+02 -.290E+02 0.454E-02 0.343E-03 -.316E-02 0.115E+01 -.490E+01 -.770E+03 -.189E+02 0.697E+01 0.798E+03 0.177E+02 -.204E+01 -.280E+02 0.178E-02 -.154E-02 -.626E-02 0.370E+02 0.224E+01 -.109E+04 -.575E+02 0.137E+02 0.112E+04 0.205E+02 -.160E+02 -.290E+02 0.454E-02 0.343E-03 -.316E-02 0.138E+01 -.157E+00 -.774E+03 0.157E+02 0.303E+01 0.801E+03 -.170E+02 -.287E+01 -.267E+02 0.557E-02 0.964E-04 0.102E-02 -.346E+02 0.925E+01 -.108E+04 0.560E+02 0.864E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 0.245E-02 -.273E-02 -.539E-02 0.138E+01 -.157E+00 -.774E+03 0.157E+02 0.303E+01 0.801E+03 -.170E+02 -.287E+01 -.267E+02 0.557E-02 0.964E-04 0.102E-02 -.346E+02 0.925E+01 -.108E+04 0.560E+02 0.864E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 0.245E-02 -.273E-02 -.539E-02 -.407E+02 -.176E+02 -.111E+04 0.726E+02 0.133E+02 0.108E+04 -.319E+02 0.432E+01 0.271E+02 0.665E-02 -.586E-02 -.517E-02 0.386E+01 -.690E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 0.546E-03 0.104E-02 -.509E-02 -.407E+02 -.176E+02 -.111E+04 0.726E+02 0.133E+02 0.108E+04 -.319E+02 0.432E+01 0.271E+02 0.665E-02 -.586E-02 -.517E-02 0.386E+01 -.690E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 0.546E-03 0.104E-02 -.509E-02 0.129E+02 -.537E+02 -.234E+02 -.150E+02 0.601E+02 0.284E+02 0.216E+01 -.638E+01 -.495E+01 -.154E-03 0.732E-05 -.546E-03 0.182E+01 0.126E+02 0.173E+03 -.187E-01 -.155E+02 -.178E+03 -.180E+01 0.290E+01 0.441E+01 -.347E-03 -.290E-04 -.252E-03 0.129E+02 -.537E+02 -.234E+02 -.150E+02 0.601E+02 0.284E+02 0.216E+01 -.638E+01 -.495E+01 -.154E-03 0.732E-05 -.546E-03 0.182E+01 0.126E+02 0.173E+03 -.187E-01 -.155E+02 -.178E+03 -.180E+01 0.290E+01 0.441E+01 -.347E-03 -.290E-04 -.252E-03 -.483E+02 0.283E+02 -.700E+01 0.544E+02 -.326E+02 0.106E+02 -.605E+01 0.427E+01 -.357E+01 0.114E-04 0.536E-04 -.385E-03 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.294E+02 -.144E+03 0.539E+01 -.509E+01 0.260E+01 -.999E-04 -.456E-04 0.647E-03 -.483E+02 0.283E+02 -.700E+01 0.544E+02 -.326E+02 0.106E+02 -.605E+01 0.427E+01 -.357E+01 0.114E-04 0.536E-04 -.385E-03 0.417E+02 -.244E+02 0.142E+03 -.471E+02 0.294E+02 -.144E+03 0.539E+01 -.509E+01 0.260E+01 -.999E-04 -.456E-04 0.647E-03 0.566E+02 0.475E+02 0.649E+02 -.625E+02 -.521E+02 -.684E+02 0.590E+01 0.462E+01 0.359E+01 0.514E-04 0.644E-04 -.439E-03 -.360E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.376E+01 -.562E+00 0.302E-03 -.642E-04 -.461E-04 0.566E+02 0.475E+02 0.649E+02 -.625E+02 -.521E+02 -.684E+02 0.590E+01 0.462E+01 0.359E+01 0.514E-04 0.644E-04 -.439E-03 -.360E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.376E+01 -.562E+00 0.302E-03 -.642E-04 -.461E-04 0.254E+02 -.607E+02 0.194E+02 -.281E+02 0.683E+02 -.196E+02 0.276E+01 -.756E+01 0.256E+00 0.501E-04 -.257E-03 -.410E-03 -.108E+02 0.249E+02 0.191E+03 0.117E+02 -.306E+02 -.196E+03 -.819E+00 0.569E+01 0.460E+01 -.691E-04 0.175E-03 0.172E-03 0.254E+02 -.607E+02 0.194E+02 -.281E+02 0.683E+02 -.196E+02 0.276E+01 -.756E+01 0.256E+00 0.501E-04 -.257E-03 -.410E-03 -.108E+02 0.249E+02 0.191E+03 0.117E+02 -.306E+02 -.196E+03 -.819E+00 0.569E+01 0.460E+01 -.691E-04 0.175E-03 0.172E-03 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.747E+01 -.834E+00 0.262E+01 -.569E-04 -.136E-03 -.568E-03 -.624E+00 -.314E+01 0.159E+03 -.252E+01 0.369E+01 -.164E+03 0.316E+01 -.533E+00 0.455E+01 0.471E-05 -.183E-03 0.388E-03 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.747E+01 -.834E+00 0.262E+01 -.569E-04 -.136E-03 -.568E-03 -.624E+00 -.314E+01 0.159E+03 -.252E+01 0.369E+01 -.164E+03 0.316E+01 -.533E+00 0.455E+01 0.471E-05 -.183E-03 0.388E-03 0.285E+02 0.269E+02 0.812E+02 -.306E+02 -.308E+02 -.849E+02 0.207E+01 0.386E+01 0.371E+01 -.222E-03 0.149E-03 0.657E-04 -.610E+02 -.337E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.692E+01 -.382E+01 0.165E+01 0.108E-03 0.477E-03 -.267E-03 0.285E+02 0.269E+02 0.812E+02 -.306E+02 -.308E+02 -.849E+02 0.207E+01 0.386E+01 0.371E+01 -.222E-03 0.149E-03 0.657E-04 -.610E+02 -.337E+02 0.113E+03 0.679E+02 0.376E+02 -.115E+03 -.692E+01 -.382E+01 0.165E+01 0.108E-03 0.477E-03 -.267E-03 0.219E+01 -.201E+02 -.425E+02 -.329E+01 0.244E+02 0.368E+02 0.112E+01 -.421E+01 0.564E+01 0.188E-03 -.115E-03 -.929E-03 0.180E+02 0.612E+02 -.145E+03 -.184E+02 -.682E+02 0.143E+03 0.434E+00 0.707E+01 0.272E+01 0.379E-03 -.224E-03 -.735E-03 0.219E+01 -.201E+02 -.425E+02 -.329E+01 0.244E+02 0.368E+02 0.112E+01 -.421E+01 0.564E+01 0.188E-03 -.115E-03 -.929E-03 0.180E+02 0.612E+02 -.145E+03 -.184E+02 -.682E+02 0.143E+03 0.434E+00 0.707E+01 0.272E+01 0.379E-03 -.224E-03 -.735E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.617E+01 0.405E+01 0.136E+01 -.114E-03 0.230E-03 -.893E-03 -.500E+02 -.201E+02 -.150E+03 0.563E+02 0.226E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.213E-04 -.101E-03 -.397E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.617E+01 0.405E+01 0.136E+01 -.114E-03 0.230E-03 -.893E-03 -.500E+02 -.201E+02 -.150E+03 0.563E+02 0.226E+02 0.146E+03 -.630E+01 -.245E+01 0.311E+01 -.213E-04 -.101E-03 -.397E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.605E+01 0.408E+01 0.141E+01 0.141E-03 -.144E-03 -.560E-03 0.513E+02 -.170E+02 -.147E+03 -.577E+02 0.193E+02 0.144E+03 0.645E+01 -.225E+01 0.320E+01 0.139E-03 -.669E-04 -.875E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.605E+01 0.408E+01 0.141E+01 0.141E-03 -.144E-03 -.560E-03 0.513E+02 -.170E+02 -.147E+03 -.577E+02 0.193E+02 0.144E+03 0.645E+01 -.225E+01 0.320E+01 0.139E-03 -.669E-04 -.875E-03 -.289E+01 -.144E+02 -.445E+02 0.401E+01 0.183E+02 0.391E+02 -.113E+01 -.383E+01 0.538E+01 0.337E-03 0.232E-04 -.617E-03 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.735E+02 0.153E+03 -.167E+00 0.747E+01 0.202E+01 0.202E-03 0.789E-04 -.765E-03 -.289E+01 -.144E+02 -.445E+02 0.401E+01 0.183E+02 0.391E+02 -.113E+01 -.383E+01 0.538E+01 0.337E-03 0.232E-04 -.617E-03 -.141E+02 0.661E+02 -.155E+03 0.143E+02 -.735E+02 0.153E+03 -.167E+00 0.747E+01 0.202E+01 0.202E-03 0.789E-04 -.765E-03 0.463E+02 -.671E+02 -.197E+03 -.511E+02 0.739E+02 0.198E+03 0.483E+01 -.683E+01 -.587E+00 0.262E-04 -.155E-03 -.642E-03 0.390E+02 0.104E+02 -.312E+01 -.457E+02 -.119E+02 -.101E+01 0.667E+01 0.151E+01 0.411E+01 -.484E-04 0.338E-04 -.841E-03 0.463E+02 -.671E+02 -.197E+03 -.511E+02 0.739E+02 0.198E+03 0.483E+01 -.683E+01 -.587E+00 0.262E-04 -.155E-03 -.642E-03 0.390E+02 0.104E+02 -.312E+01 -.457E+02 -.119E+02 -.101E+01 0.667E+01 0.151E+01 0.411E+01 -.484E-04 0.338E-04 -.841E-03 0.153E+02 0.483E+02 -.249E+03 -.169E+02 -.535E+02 0.256E+03 0.156E+01 0.521E+01 -.647E+01 0.836E-03 -.580E-03 -.793E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.963E+00 -.632E+01 0.255E+01 0.400E+01 -.162E-03 0.965E-04 -.659E-03 0.153E+02 0.483E+02 -.249E+03 -.169E+02 -.535E+02 0.256E+03 0.156E+01 0.521E+01 -.647E+01 0.836E-03 -.580E-03 -.793E-03 -.334E+02 0.205E+02 -.498E+01 0.398E+02 -.231E+02 0.963E+00 -.632E+01 0.255E+01 0.400E+01 -.162E-03 0.965E-04 -.659E-03 ----------------------------------------------------------------------------------------------- 0.745E+01 0.216E+02 0.158E+03 0.711E-14 0.924E-13 0.451E-12 -.743E+01 -.215E+02 -.158E+03 -.210E-01 -.111E-01 -.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13004 -0.16755 15.15352 0.004968 -0.004262 0.000928 3.47520 4.78274 15.15352 0.004968 -0.004262 0.000928 6.87302 9.14591 21.21928 0.010875 -0.015916 -0.004236 3.26779 4.19562 21.21928 0.010875 -0.015916 -0.004236 3.20537 8.19744 19.00485 -0.012771 -0.017296 0.038937 3.93865 1.48980 12.67353 0.001981 0.029919 -0.020202 6.81060 3.24715 19.00485 -0.012771 -0.017296 0.038937 0.33341 6.44009 12.67353 0.001981 0.029919 -0.020202 0.83819 2.44308 18.80700 0.006764 0.020768 -0.003929 6.44683 7.36254 12.31193 0.006733 -0.017681 0.002227 4.44342 7.39338 18.80700 0.006764 0.020768 -0.003929 2.84160 2.41225 12.31193 0.006733 -0.017681 0.002227 3.25306 8.72012 20.48915 0.014862 -0.015151 -0.024919 4.05021 0.31552 11.84238 0.002600 -0.014654 0.004086 6.85830 3.76983 20.48915 0.014862 -0.015151 -0.024919 0.44498 5.26581 11.84238 0.002600 -0.014654 0.004086 3.12679 9.36697 18.15943 0.019258 0.011766 -0.011283 3.66882 0.99742 14.14498 -0.009442 -0.007157 0.020682 6.73202 4.41667 18.15943 0.019258 0.011766 -0.011283 0.06359 5.94771 14.14498 -0.009442 -0.007157 0.020682 2.03120 7.30227 18.89437 -0.027713 -0.015895 -0.000280 5.23273 2.27020 12.75551 0.002165 -0.000366 0.004094 5.63644 2.35197 18.89437 -0.027713 -0.015895 -0.000280 1.62749 7.22049 12.75551 0.002165 -0.000366 0.004094 1.19174 0.62925 16.57695 0.005290 -0.011681 -0.004889 5.52189 8.74022 14.20875 -0.014431 0.043920 0.054712 4.79698 5.57954 16.57695 0.005290 -0.011681 -0.004889 1.91666 3.78992 14.20875 -0.014431 0.043920 0.054712 1.91412 5.06138 16.65321 -0.010127 0.002499 -0.009722 4.95544 4.64259 13.85473 0.021820 -0.016829 -0.020987 5.51936 0.11109 16.65321 -0.010127 0.002499 -0.009722 1.35021 9.59289 13.85473 0.021820 -0.016829 -0.020987 0.60833 7.73982 15.89471 0.023033 -0.008184 -0.002974 6.76556 1.87284 14.71727 0.004931 -0.013097 0.026199 4.21357 2.78952 15.89471 0.023033 -0.008184 -0.002974 3.16033 6.82313 14.71727 0.004931 -0.013097 0.026199 1.20892 0.58730 20.67460 -0.014667 0.007274 -0.021017 1.16635 7.85672 21.97557 0.000956 -0.020187 -0.008233 4.81415 5.53760 20.67460 -0.014667 0.007274 -0.021017 4.77159 2.90643 21.97557 0.000956 -0.020187 -0.008233 1.69197 5.50886 20.70681 0.018337 -0.011241 0.005829 1.76988 2.92812 21.97423 -0.027858 -0.008469 -0.010468 5.29721 0.55857 20.70681 0.018337 -0.011241 0.005829 5.37512 7.87842 21.97423 -0.027858 -0.008469 -0.010468 3.27291 5.18011 23.12148 -0.005322 0.012643 0.000237 3.25762 3.39449 19.38367 -0.001159 0.008087 -0.001781 6.87815 0.22982 23.12148 -0.005322 0.012643 0.000237 6.86286 8.34478 19.38367 -0.001159 0.008087 -0.001781 0.95261 1.36278 17.16985 0.008989 0.007840 0.013383 5.86813 8.19827 13.38425 0.009128 -0.027464 -0.047100 4.55784 6.31308 17.16985 0.008989 0.007840 0.013383 2.26289 3.24797 13.38425 0.009128 -0.027464 -0.047100 1.90694 0.13344 17.02266 -0.008677 0.006622 -0.000037 4.85000 9.38437 13.87325 0.008906 -0.019003 -0.017447 5.51217 5.08373 17.02266 -0.008677 0.006622 -0.000037 1.24476 4.43407 13.87325 0.008906 -0.019003 -0.017447 1.20829 4.53405 16.23026 0.000684 0.014327 -0.002682 5.81568 5.14681 13.92566 0.001832 0.013154 0.009747 4.81353 9.48434 16.23026 0.000684 0.014327 -0.002682 2.21044 0.19651 13.92566 0.001832 0.013154 0.009747 1.56193 5.98031 16.61069 0.000570 -0.013804 0.000449 5.08145 3.86312 13.24037 -0.014506 -0.005599 0.007406 5.16716 1.03002 16.61069 0.000570 -0.013804 0.000449 1.47621 8.81342 13.24037 -0.014506 -0.005599 0.007406 1.53351 7.83907 15.56655 -0.019255 0.010244 0.008289 6.17180 1.98528 13.86346 -0.003276 0.008706 -0.016407 5.13874 2.88877 15.56655 -0.019255 0.010244 0.008289 2.56656 6.93558 13.86346 -0.003276 0.008706 -0.016407 0.26299 7.03739 15.20180 -0.009543 0.008889 0.004710 0.39518 2.33833 14.50672 0.010040 0.009893 -0.008652 3.86823 2.08710 15.20180 -0.009543 0.008889 0.004710 4.00042 7.28862 14.50672 0.010040 0.009893 -0.008652 1.05900 1.17972 19.87218 0.001421 -0.010132 0.026224 1.11812 6.93362 21.60588 0.000953 0.025506 0.003893 4.66424 6.13001 19.87218 0.001421 -0.010132 0.026224 4.72335 1.98332 21.60588 0.000953 0.025506 0.003893 2.02532 0.05029 20.48080 0.013186 -0.006667 -0.007004 2.00971 8.17554 21.54488 -0.007675 0.009822 -0.000562 5.63056 5.00059 20.48080 0.013186 -0.006667 -0.007004 5.61494 3.22525 21.54488 -0.007675 0.009822 -0.000562 0.88315 4.96019 20.50603 -0.026822 -0.008673 -0.009618 0.92071 3.21708 21.54085 0.021743 0.012935 0.012118 4.48838 0.00989 20.50603 -0.026822 -0.008673 -0.009618 4.52594 8.16738 21.54085 0.021743 0.012935 0.012118 1.85561 6.09382 19.88976 -0.001454 0.007710 -0.011712 1.78702 1.97471 21.70159 0.001325 0.020325 0.012071 5.46084 1.14353 19.88976 -0.001454 0.007710 -0.011712 5.39225 6.92500 21.70159 0.001325 0.020325 0.012071 2.69643 5.96096 23.20909 -0.004089 -0.005927 0.008497 2.43817 3.20077 18.87187 -0.001946 -0.003196 0.002853 6.30166 1.01067 23.20909 -0.004089 -0.005927 0.008497 6.04340 8.15106 18.87187 -0.001946 -0.003196 0.002853 -0.53377 -0.35343 23.87352 -0.014293 0.008296 -0.009518 0.43803 8.02114 18.88065 0.011677 -0.002614 0.008087 3.07146 4.59686 23.87352 -0.014293 0.008296 -0.009518 4.04327 3.07085 18.88065 0.011677 -0.002614 0.008087 ----------------------------------------------------------------------------------- total drift: -0.003130 0.001398 -0.001377 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8251048649 eV energy without entropy= -504.8251048649 energy(sigma->0) = -504.82510486 d Force = 0.2329479E-04[ 0.109E-04, 0.357E-04] d Energy = 0.3445283E-04-0.112E-04 d Force =-0.3126936E+01[-0.313E+01,-0.313E+01] d Ewald =-0.3126936E+01 0.194E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6062258E-03 (-0.5040711E-01) number of electron 319.9999983 magnetization augmentation part 24.2882385 magnetization free energy = -0.499469473767E+03 energy without entropy= -0.499469473767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9849854E-03 (-0.1062034E-02) number of electron 319.9999983 magnetization augmentation part 24.2875532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.499470458753E+03 energy without entropy= -0.499470458753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4829208E-04 (-0.2172983E-04) number of electron 319.9999983 magnetization augmentation part 24.2880898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 0.9717 1.9778 free energy = -0.499470410461E+03 energy without entropy= -0.499470410461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5183523E-05 (-0.1764804E-04) number of electron 319.9999983 magnetization augmentation part 24.2883536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.2120 0.9890 0.9890 free energy = -0.499470405277E+03 energy without entropy= -0.499470405277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 424( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2124303E-05 (-0.4016999E-05) number of electron 319.9999983 magnetization augmentation part 24.2883536 magnetization free energy = -0.499470407402E+03 energy without entropy= -0.499470407402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6616 2 -41.6616 3 -44.6614 4 -44.6614 5-100.1123 6 -96.1031 7-100.1123 8 -96.1031 9 -79.8794 10 -75.7596 11 -79.8794 12 -75.7596 13 -80.2143 14 -75.3882 15 -80.2143 16 -75.3882 17 -79.4554 18 -76.2201 19 -79.4554 20 -76.2201 21 -79.7923 22 -76.0126 23 -79.7923 24 -76.0126 25 -78.5647 26 -77.1637 27 -78.5647 28 -77.1637 29 -78.5508 30 -76.6794 31 -78.5508 32 -76.6794 33 -77.5656 34 -77.3407 35 -77.5656 36 -77.3407 37 -80.7995 38 -80.7403 39 -80.7995 40 -80.7403 41 -80.7571 42 -80.6121 43 -80.7571 44 -80.6121 45 -81.6280 46 -79.9272 47 -81.6280 48 -79.9272 49 -42.5239 50 -39.4155 51 -42.5239 52 -39.4155 53 -42.3178 54 -40.6518 55 -42.3178 56 -40.6518 57 -42.3591 58 -39.9224 59 -42.3591 60 -39.9224 61 -42.1134 62 -39.8259 63 -42.1134 64 -39.8259 65 -41.4050 66 -39.6914 67 -41.4050 68 -39.6914 69 -40.0154 70 -41.0809 71 -40.0154 72 -41.0809 73 -43.7764 74 -44.1962 75 -43.7764 76 -44.1962 77 -44.1630 78 -44.1282 79 -44.1630 80 -44.1282 81 -44.1116 82 -44.0966 83 -44.1116 84 -44.0966 85 -43.5396 86 -44.0956 87 -43.5396 88 -44.0956 89 -45.4363 90 -43.3269 91 -45.4363 92 -43.3269 93 -45.4574 94 -43.2651 95 -45.4574 96 -43.2651 E-fermi : -1.7259 XC(G=0): -4.2200 alpha+bet : -3.1374 Fermi energy: -1.7259270041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5677 2.00000 2 -28.5496 2.00000 3 -26.3298 2.00000 4 -26.3186 2.00000 5 -25.7544 2.00000 6 -25.6572 2.00000 7 -25.5669 2.00000 8 -25.4824 2.00000 9 -25.4535 2.00000 10 -25.2193 2.00000 11 -25.1084 2.00000 12 -25.0567 2.00000 13 -24.6567 2.00000 14 -24.6497 2.00000 15 -24.5256 2.00000 16 -24.5037 2.00000 17 -24.4240 2.00000 18 -24.4059 2.00000 19 -24.3731 2.00000 20 -24.3558 2.00000 21 -24.1719 2.00000 22 -24.0734 2.00000 23 -23.3602 2.00000 24 -23.3333 2.00000 25 -23.2521 2.00000 26 -23.2474 2.00000 27 -22.2033 2.00000 28 -22.2022 2.00000 29 -21.8639 2.00000 30 -21.8594 2.00000 31 -21.7056 2.00000 32 -21.6254 2.00000 33 -21.3540 2.00000 34 -21.2449 2.00000 35 -20.4595 2.00000 36 -20.3940 2.00000 37 -20.3608 2.00000 38 -20.3294 2.00000 39 -20.1755 2.00000 40 -20.1063 2.00000 41 -14.8638 2.00000 42 -14.4768 2.00000 43 -14.1755 2.00000 44 -14.1505 2.00000 45 -13.8925 2.00000 46 -13.7717 2.00000 47 -13.5169 2.00000 48 -13.1762 2.00000 49 -12.9785 2.00000 50 -12.8624 2.00000 51 -12.8567 2.00000 52 -12.8537 2.00000 53 -12.6380 2.00000 54 -12.6086 2.00000 55 -12.0608 2.00000 56 -11.8772 2.00000 57 -11.8285 2.00000 58 -11.6900 2.00000 59 -11.6439 2.00000 60 -11.3295 2.00000 61 -11.3016 2.00000 62 -11.2507 2.00000 63 -11.1107 2.00000 64 -10.9842 2.00000 65 -10.8562 2.00000 66 -10.7638 2.00000 67 -10.7612 2.00000 68 -10.7123 2.00000 69 -10.6102 2.00000 70 -10.5299 2.00000 71 -10.4082 2.00000 72 -10.3085 2.00000 73 -10.2182 2.00000 74 -10.0892 2.00000 75 -10.0561 2.00000 76 -10.0544 2.00000 77 -10.0255 2.00000 78 -9.7961 2.00000 79 -9.7730 2.00000 80 -9.7526 2.00000 81 -9.7501 2.00000 82 -9.6573 2.00000 83 -9.6298 2.00000 84 -9.5085 2.00000 85 -9.1915 2.00000 86 -8.9023 2.00000 87 -8.7864 2.00000 88 -8.6911 2.00000 89 -8.5483 2.00000 90 -8.5087 2.00000 91 -8.4870 2.00000 92 -8.3866 2.00000 93 -8.3834 2.00000 94 -8.3228 2.00000 95 -8.2549 2.00000 96 -8.2506 2.00000 97 -8.1435 2.00000 98 -8.1138 2.00000 99 -8.0175 2.00000 100 -7.9944 2.00000 101 -7.9445 2.00000 102 -7.9348 2.00000 103 -7.9260 2.00000 104 -7.9091 2.00000 105 -7.8697 2.00000 106 -7.8530 2.00000 107 -7.7858 2.00000 108 -7.7766 2.00000 109 -7.7514 2.00000 110 -7.5697 2.00000 111 -7.5622 2.00000 112 -7.5351 2.00000 113 -7.5052 2.00000 114 -7.3541 2.00000 115 -7.2093 2.00000 116 -6.9939 2.00000 117 -6.8545 2.00000 118 -6.8246 2.00000 119 -6.8228 2.00000 120 -6.7915 2.00000 121 -6.7338 2.00000 122 -6.6999 2.00000 123 -6.5619 2.00000 124 -6.5447 2.00000 125 -6.3756 2.00000 126 -6.3615 2.00000 127 -6.2774 2.00000 128 -6.2712 2.00000 129 -6.2199 2.00000 130 -6.1169 2.00000 131 -6.0744 2.00000 132 -6.0143 2.00000 133 -5.4372 2.00000 134 -5.3975 2.00000 135 -5.3809 2.00000 136 -5.2733 2.00000 137 -5.1132 2.00000 138 -5.0479 2.00000 139 -4.9204 2.00000 140 -4.7994 2.00000 141 -4.5718 2.00000 142 -4.5451 2.00000 143 -4.4974 2.00000 144 -4.3366 2.00000 145 -4.3225 2.00000 146 -4.2326 2.00000 147 -3.9916 2.00000 148 -3.9685 2.00000 149 -3.8757 2.00000 150 -3.8635 2.00000 151 -3.7682 2.00000 152 -3.7510 2.00000 153 -3.5859 2.00000 154 -3.4743 2.00000 155 -2.5235 2.00000 156 -2.4701 2.00000 157 -2.3189 2.00000 158 -2.2141 2.00000 159 -2.0189 2.00000 160 -1.9976 2.00000 161 -1.4532 0.00000 162 -0.2076 0.00000 163 0.0340 0.00000 164 0.4439 0.00000 165 1.0271 0.00000 166 1.2659 0.00000 167 1.6439 0.00000 168 1.8423 0.00000 169 1.9525 0.00000 170 1.9897 0.00000 171 2.0465 0.00000 172 2.3280 0.00000 173 2.4604 0.00000 174 2.4659 0.00000 175 2.6512 0.00000 176 2.7625 0.00000 177 2.8955 0.00000 178 2.9156 0.00000 179 2.9429 0.00000 180 2.9957 0.00000 181 3.0276 0.00000 182 3.1893 0.00000 183 3.2560 0.00000 184 3.3152 0.00000 185 3.4382 0.00000 186 3.4770 0.00000 187 3.5269 0.00000 188 3.7128 0.00000 189 3.7513 0.00000 190 3.7756 0.00000 191 3.8465 0.00000 192 3.9487 0.00000 193 4.1094 0.00000 194 4.1271 0.00000 195 4.1587 0.00000 196 4.2065 0.00000 197 4.2525 0.00000 198 4.4717 0.00000 199 4.4881 0.00000 200 4.5522 0.00000 201 4.7480 0.00000 202 5.0492 0.00000 203 5.0578 0.00000 204 5.0780 0.00000 205 5.1440 0.00000 206 5.2058 0.00000 207 5.2160 0.00000 208 5.3118 0.00000 209 5.3163 0.00000 210 5.3700 0.00000 211 5.4473 0.00000 212 5.4902 0.00000 213 5.5241 0.00000 214 5.5585 0.00000 215 5.6259 0.00000 216 5.6645 0.00000 217 5.7241 0.00000 218 5.7809 0.00000 219 5.7969 0.00000 220 5.8247 0.00000 221 5.8395 0.00000 222 5.9341 0.00000 223 5.9966 0.00000 224 6.0363 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5611 2.00000 2 -28.5520 2.00000 3 -26.3265 2.00000 4 -26.3209 2.00000 5 -25.7363 2.00000 6 -25.6903 2.00000 7 -25.5417 2.00000 8 -25.5015 2.00000 9 -25.4056 2.00000 10 -25.2898 2.00000 11 -25.0997 2.00000 12 -25.0748 2.00000 13 -24.7071 2.00000 14 -24.6963 2.00000 15 -24.5193 2.00000 16 -24.5084 2.00000 17 -24.4828 2.00000 18 -24.4674 2.00000 19 -24.2490 2.00000 20 -24.2206 2.00000 21 -24.1514 2.00000 22 -24.0785 2.00000 23 -23.3561 2.00000 24 -23.3428 2.00000 25 -23.2493 2.00000 26 -23.2473 2.00000 27 -22.1996 2.00000 28 -22.1986 2.00000 29 -21.9012 2.00000 30 -21.8994 2.00000 31 -21.6550 2.00000 32 -21.6156 2.00000 33 -21.3174 2.00000 34 -21.2656 2.00000 35 -20.4394 2.00000 36 -20.4023 2.00000 37 -20.3650 2.00000 38 -20.3536 2.00000 39 -20.1536 2.00000 40 -20.1191 2.00000 41 -14.8355 2.00000 42 -14.6616 2.00000 43 -14.1696 2.00000 44 -14.1563 2.00000 45 -13.8970 2.00000 46 -13.8227 2.00000 47 -13.3761 2.00000 48 -13.2880 2.00000 49 -13.1128 2.00000 50 -13.0782 2.00000 51 -12.8165 2.00000 52 -12.7936 2.00000 53 -12.5978 2.00000 54 -12.5398 2.00000 55 -11.9892 2.00000 56 -11.9568 2.00000 57 -11.6332 2.00000 58 -11.5546 2.00000 59 -11.5406 2.00000 60 -11.3041 2.00000 61 -11.2797 2.00000 62 -11.2697 2.00000 63 -11.0495 2.00000 64 -10.9757 2.00000 65 -10.8649 2.00000 66 -10.8308 2.00000 67 -10.7921 2.00000 68 -10.6731 2.00000 69 -10.5736 2.00000 70 -10.5109 2.00000 71 -10.3173 2.00000 72 -10.2697 2.00000 73 -10.1429 2.00000 74 -10.1206 2.00000 75 -10.0811 2.00000 76 -10.0416 2.00000 77 -10.0168 2.00000 78 -9.9971 2.00000 79 -9.7618 2.00000 80 -9.7571 2.00000 81 -9.7313 2.00000 82 -9.6265 2.00000 83 -9.5716 2.00000 84 -9.4734 2.00000 85 -9.1571 2.00000 86 -8.9268 2.00000 87 -8.8419 2.00000 88 -8.7244 2.00000 89 -8.6029 2.00000 90 -8.5674 2.00000 91 -8.3941 2.00000 92 -8.3777 2.00000 93 -8.3382 2.00000 94 -8.3183 2.00000 95 -8.2483 2.00000 96 -8.2090 2.00000 97 -8.1603 2.00000 98 -8.1318 2.00000 99 -8.0913 2.00000 100 -8.0579 2.00000 101 -8.0432 2.00000 102 -8.0021 2.00000 103 -7.9765 2.00000 104 -7.8707 2.00000 105 -7.8568 2.00000 106 -7.8069 2.00000 107 -7.7905 2.00000 108 -7.7268 2.00000 109 -7.6820 2.00000 110 -7.5949 2.00000 111 -7.5513 2.00000 112 -7.5494 2.00000 113 -7.5084 2.00000 114 -7.5062 2.00000 115 -7.1366 2.00000 116 -7.0791 2.00000 117 -6.8635 2.00000 118 -6.8601 2.00000 119 -6.7914 2.00000 120 -6.7474 2.00000 121 -6.7417 2.00000 122 -6.7128 2.00000 123 -6.4700 2.00000 124 -6.4694 2.00000 125 -6.3896 2.00000 126 -6.3701 2.00000 127 -6.3243 2.00000 128 -6.2453 2.00000 129 -6.2187 2.00000 130 -6.2052 2.00000 131 -6.1278 2.00000 132 -6.1069 2.00000 133 -5.4710 2.00000 134 -5.4431 2.00000 135 -5.3546 2.00000 136 -5.2813 2.00000 137 -5.0797 2.00000 138 -5.0444 2.00000 139 -4.8904 2.00000 140 -4.8426 2.00000 141 -4.5671 2.00000 142 -4.5580 2.00000 143 -4.4318 2.00000 144 -4.3655 2.00000 145 -4.3321 2.00000 146 -4.3026 2.00000 147 -4.0065 2.00000 148 -4.0013 2.00000 149 -3.8553 2.00000 150 -3.8330 2.00000 151 -3.7713 2.00000 152 -3.7713 2.00000 153 -3.5484 2.00000 154 -3.4922 2.00000 155 -2.4974 2.00000 156 -2.4722 2.00000 157 -2.2899 2.00000 158 -2.2381 2.00000 159 -2.0200 2.00000 160 -2.0098 2.00000 161 -1.0963 0.00000 162 -0.3767 0.00000 163 0.3729 0.00000 164 0.5838 0.00000 165 0.7319 0.00000 166 1.2690 0.00000 167 1.4571 0.00000 168 1.7039 0.00000 169 1.8696 0.00000 170 1.9177 0.00000 171 2.1807 0.00000 172 2.3538 0.00000 173 2.4644 0.00000 174 2.5009 0.00000 175 2.5851 0.00000 176 2.7097 0.00000 177 2.8681 0.00000 178 2.8704 0.00000 179 3.0479 0.00000 180 3.0858 0.00000 181 3.1132 0.00000 182 3.1608 0.00000 183 3.3168 0.00000 184 3.3655 0.00000 185 3.4147 0.00000 186 3.4783 0.00000 187 3.5260 0.00000 188 3.5691 0.00000 189 3.7827 0.00000 190 3.8595 0.00000 191 3.9619 0.00000 192 3.9914 0.00000 193 4.2308 0.00000 194 4.2830 0.00000 195 4.3464 0.00000 196 4.3725 0.00000 197 4.3736 0.00000 198 4.5024 0.00000 199 4.6156 0.00000 200 4.6385 0.00000 201 4.7571 0.00000 202 4.7865 0.00000 203 4.8837 0.00000 204 5.0116 0.00000 205 5.0460 0.00000 206 5.0987 0.00000 207 5.1437 0.00000 208 5.2508 0.00000 209 5.2683 0.00000 210 5.3622 0.00000 211 5.4129 0.00000 212 5.4182 0.00000 213 5.5756 0.00000 214 5.5871 0.00000 215 5.6630 0.00000 216 5.7010 0.00000 217 5.7380 0.00000 218 5.7595 0.00000 219 5.8112 0.00000 220 5.8249 0.00000 221 5.8859 0.00000 222 5.9146 0.00000 223 6.0149 0.00000 224 6.0464 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5587 2.00000 2 -28.5587 2.00000 3 -26.3241 2.00000 4 -26.3241 2.00000 5 -25.7011 2.00000 6 -25.7011 2.00000 7 -25.5800 2.00000 8 -25.5800 2.00000 9 -25.2567 2.00000 10 -25.2567 2.00000 11 -25.1171 2.00000 12 -25.1171 2.00000 13 -24.6517 2.00000 14 -24.6517 2.00000 15 -24.5147 2.00000 16 -24.5147 2.00000 17 -24.4142 2.00000 18 -24.4142 2.00000 19 -24.3648 2.00000 20 -24.3648 2.00000 21 -24.1188 2.00000 22 -24.1188 2.00000 23 -23.3473 2.00000 24 -23.3473 2.00000 25 -23.2498 2.00000 26 -23.2498 2.00000 27 -22.2028 2.00000 28 -22.2028 2.00000 29 -21.8629 2.00000 30 -21.8629 2.00000 31 -21.6640 2.00000 32 -21.6640 2.00000 33 -21.3031 2.00000 34 -21.3031 2.00000 35 -20.4234 2.00000 36 -20.4234 2.00000 37 -20.3438 2.00000 38 -20.3438 2.00000 39 -20.1420 2.00000 40 -20.1420 2.00000 41 -14.7213 2.00000 42 -14.7213 2.00000 43 -14.1615 2.00000 44 -14.1615 2.00000 45 -13.6632 2.00000 46 -13.6632 2.00000 47 -13.4841 2.00000 48 -13.4841 2.00000 49 -12.9363 2.00000 50 -12.9363 2.00000 51 -12.8284 2.00000 52 -12.8284 2.00000 53 -12.6686 2.00000 54 -12.6686 2.00000 55 -11.9293 2.00000 56 -11.9293 2.00000 57 -11.7046 2.00000 58 -11.7046 2.00000 59 -11.5158 2.00000 60 -11.5158 2.00000 61 -11.2950 2.00000 62 -11.2950 2.00000 63 -11.0147 2.00000 64 -11.0147 2.00000 65 -10.8423 2.00000 66 -10.8423 2.00000 67 -10.7808 2.00000 68 -10.7808 2.00000 69 -10.5764 2.00000 70 -10.5764 2.00000 71 -10.3468 2.00000 72 -10.3468 2.00000 73 -10.1285 2.00000 74 -10.1285 2.00000 75 -10.0630 2.00000 76 -10.0630 2.00000 77 -9.8638 2.00000 78 -9.8638 2.00000 79 -9.7705 2.00000 80 -9.7705 2.00000 81 -9.7040 2.00000 82 -9.7040 2.00000 83 -9.6003 2.00000 84 -9.6003 2.00000 85 -9.0195 2.00000 86 -9.0195 2.00000 87 -8.7242 2.00000 88 -8.7242 2.00000 89 -8.5293 2.00000 90 -8.5293 2.00000 91 -8.4769 2.00000 92 -8.4769 2.00000 93 -8.3350 2.00000 94 -8.3350 2.00000 95 -8.2128 2.00000 96 -8.2128 2.00000 97 -8.1587 2.00000 98 -8.1587 2.00000 99 -8.0442 2.00000 100 -8.0442 2.00000 101 -7.9988 2.00000 102 -7.9988 2.00000 103 -7.8774 2.00000 104 -7.8774 2.00000 105 -7.7980 2.00000 106 -7.7980 2.00000 107 -7.7588 2.00000 108 -7.7588 2.00000 109 -7.6337 2.00000 110 -7.6337 2.00000 111 -7.5291 2.00000 112 -7.5291 2.00000 113 -7.5076 2.00000 114 -7.5076 2.00000 115 -7.1483 2.00000 116 -7.1483 2.00000 117 -6.9078 2.00000 118 -6.9078 2.00000 119 -6.7597 2.00000 120 -6.7597 2.00000 121 -6.7285 2.00000 122 -6.7285 2.00000 123 -6.4872 2.00000 124 -6.4872 2.00000 125 -6.3492 2.00000 126 -6.3492 2.00000 127 -6.2513 2.00000 128 -6.2513 2.00000 129 -6.2147 2.00000 130 -6.2147 2.00000 131 -6.0500 2.00000 132 -6.0500 2.00000 133 -5.3956 2.00000 134 -5.3956 2.00000 135 -5.3265 2.00000 136 -5.3265 2.00000 137 -5.0886 2.00000 138 -5.0886 2.00000 139 -4.8517 2.00000 140 -4.8517 2.00000 141 -4.5465 2.00000 142 -4.5465 2.00000 143 -4.3890 2.00000 144 -4.3890 2.00000 145 -4.3299 2.00000 146 -4.3299 2.00000 147 -3.9943 2.00000 148 -3.9943 2.00000 149 -3.8380 2.00000 150 -3.8380 2.00000 151 -3.7906 2.00000 152 -3.7906 2.00000 153 -3.5242 2.00000 154 -3.5242 2.00000 155 -2.4895 2.00000 156 -2.4895 2.00000 157 -2.2663 2.00000 158 -2.2663 2.00000 159 -2.0129 2.00000 160 -2.0129 2.00000 161 -1.0152 0.00000 162 -1.0152 0.00000 163 0.4294 0.00000 164 0.4294 0.00000 165 1.2692 0.00000 166 1.2692 0.00000 167 1.5966 0.00000 168 1.5966 0.00000 169 1.9861 0.00000 170 1.9861 0.00000 171 2.2124 0.00000 172 2.2124 0.00000 173 2.5211 0.00000 174 2.5211 0.00000 175 2.6556 0.00000 176 2.6556 0.00000 177 2.8898 0.00000 178 2.8898 0.00000 179 2.9797 0.00000 180 2.9797 0.00000 181 3.1021 0.00000 182 3.1021 0.00000 183 3.2208 0.00000 184 3.2208 0.00000 185 3.4849 0.00000 186 3.4849 0.00000 187 3.5728 0.00000 188 3.5728 0.00000 189 3.6737 0.00000 190 3.6737 0.00000 191 3.8987 0.00000 192 3.8987 0.00000 193 4.2719 0.00000 194 4.2719 0.00000 195 4.3697 0.00000 196 4.3697 0.00000 197 4.4861 0.00000 198 4.4861 0.00000 199 4.6148 0.00000 200 4.6148 0.00000 201 4.8351 0.00000 202 4.8351 0.00000 203 4.9206 0.00000 204 4.9206 0.00000 205 5.0041 0.00000 206 5.0041 0.00000 207 5.2167 0.00000 208 5.2167 0.00000 209 5.2771 0.00000 210 5.2771 0.00000 211 5.4586 0.00000 212 5.4586 0.00000 213 5.5085 0.00000 214 5.5085 0.00000 215 5.6045 0.00000 216 5.6045 0.00000 217 5.7450 0.00000 218 5.7450 0.00000 219 5.8888 0.00000 220 5.8888 0.00000 221 5.9324 0.00000 222 5.9324 0.00000 223 6.0284 0.00000 224 6.0284 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5566 2.00000 2 -28.5565 2.00000 3 -26.3247 2.00000 4 -26.3224 2.00000 5 -25.6948 2.00000 6 -25.6821 2.00000 7 -25.6050 2.00000 8 -25.5947 2.00000 9 -25.2498 2.00000 10 -25.2343 2.00000 11 -25.1391 2.00000 12 -25.1349 2.00000 13 -24.7135 2.00000 14 -24.7083 2.00000 15 -24.5148 2.00000 16 -24.5129 2.00000 17 -24.4800 2.00000 18 -24.4647 2.00000 19 -24.2370 2.00000 20 -24.2351 2.00000 21 -24.1101 2.00000 22 -24.1097 2.00000 23 -23.3551 2.00000 24 -23.3431 2.00000 25 -23.2489 2.00000 26 -23.2487 2.00000 27 -22.2002 2.00000 28 -22.1982 2.00000 29 -21.9099 2.00000 30 -21.8962 2.00000 31 -21.6454 2.00000 32 -21.6130 2.00000 33 -21.3201 2.00000 34 -21.2692 2.00000 35 -20.4412 2.00000 36 -20.4040 2.00000 37 -20.3593 2.00000 38 -20.3563 2.00000 39 -20.1592 2.00000 40 -20.1131 2.00000 41 -14.7788 2.00000 42 -14.7545 2.00000 43 -14.1678 2.00000 44 -14.1553 2.00000 45 -13.7741 2.00000 46 -13.7628 2.00000 47 -13.4375 2.00000 48 -13.4106 2.00000 49 -13.1160 2.00000 50 -13.0827 2.00000 51 -12.8359 2.00000 52 -12.7985 2.00000 53 -12.5749 2.00000 54 -12.5690 2.00000 55 -11.8856 2.00000 56 -11.8051 2.00000 57 -11.7180 2.00000 58 -11.6922 2.00000 59 -11.4869 2.00000 60 -11.3375 2.00000 61 -11.3338 2.00000 62 -11.1828 2.00000 63 -11.0399 2.00000 64 -10.9754 2.00000 65 -10.8755 2.00000 66 -10.8540 2.00000 67 -10.8079 2.00000 68 -10.6946 2.00000 69 -10.6203 2.00000 70 -10.4335 2.00000 71 -10.3030 2.00000 72 -10.2389 2.00000 73 -10.1258 2.00000 74 -10.1240 2.00000 75 -10.0760 2.00000 76 -10.0296 2.00000 77 -10.0231 2.00000 78 -9.9873 2.00000 79 -9.7312 2.00000 80 -9.7289 2.00000 81 -9.7139 2.00000 82 -9.6989 2.00000 83 -9.5587 2.00000 84 -9.5491 2.00000 85 -9.1044 2.00000 86 -9.0587 2.00000 87 -8.7696 2.00000 88 -8.7652 2.00000 89 -8.6443 2.00000 90 -8.5781 2.00000 91 -8.3951 2.00000 92 -8.3658 2.00000 93 -8.3249 2.00000 94 -8.3095 2.00000 95 -8.2355 2.00000 96 -8.2105 2.00000 97 -8.1496 2.00000 98 -8.1496 2.00000 99 -8.1329 2.00000 100 -8.0929 2.00000 101 -8.0213 2.00000 102 -8.0036 2.00000 103 -7.9067 2.00000 104 -7.8820 2.00000 105 -7.8009 2.00000 106 -7.7954 2.00000 107 -7.7027 2.00000 108 -7.6874 2.00000 109 -7.6630 2.00000 110 -7.6071 2.00000 111 -7.6003 2.00000 112 -7.5267 2.00000 113 -7.5105 2.00000 114 -7.4703 2.00000 115 -7.2360 2.00000 116 -7.0854 2.00000 117 -7.0184 2.00000 118 -6.7997 2.00000 119 -6.7964 2.00000 120 -6.7509 2.00000 121 -6.7390 2.00000 122 -6.6865 2.00000 123 -6.5075 2.00000 124 -6.4173 2.00000 125 -6.4020 2.00000 126 -6.3336 2.00000 127 -6.3274 2.00000 128 -6.2657 2.00000 129 -6.2212 2.00000 130 -6.2191 2.00000 131 -6.1146 2.00000 132 -6.1109 2.00000 133 -5.4997 2.00000 134 -5.4091 2.00000 135 -5.3410 2.00000 136 -5.2643 2.00000 137 -5.0723 2.00000 138 -5.0426 2.00000 139 -4.9053 2.00000 140 -4.8637 2.00000 141 -4.5883 2.00000 142 -4.4949 2.00000 143 -4.4624 2.00000 144 -4.3879 2.00000 145 -4.3151 2.00000 146 -4.3009 2.00000 147 -4.0012 2.00000 148 -3.9949 2.00000 149 -3.8834 2.00000 150 -3.8142 2.00000 151 -3.7854 2.00000 152 -3.7777 2.00000 153 -3.5308 2.00000 154 -3.4943 2.00000 155 -2.5064 2.00000 156 -2.4711 2.00000 157 -2.3022 2.00000 158 -2.2211 2.00000 159 -2.0240 2.00000 160 -2.0016 2.00000 161 -0.7851 0.00000 162 -0.7114 0.00000 163 0.3121 0.00000 164 0.3201 0.00000 165 1.0419 0.00000 166 1.0582 0.00000 167 1.5419 0.00000 168 1.7256 0.00000 169 2.0608 0.00000 170 2.1060 0.00000 171 2.2701 0.00000 172 2.3269 0.00000 173 2.4291 0.00000 174 2.5654 0.00000 175 2.6964 0.00000 176 2.7209 0.00000 177 2.8013 0.00000 178 2.9163 0.00000 179 3.0526 0.00000 180 3.1142 0.00000 181 3.1279 0.00000 182 3.1617 0.00000 183 3.2643 0.00000 184 3.2938 0.00000 185 3.3554 0.00000 186 3.4718 0.00000 187 3.5386 0.00000 188 3.5736 0.00000 189 3.6635 0.00000 190 3.7031 0.00000 191 3.9484 0.00000 192 3.9660 0.00000 193 4.1559 0.00000 194 4.1630 0.00000 195 4.3037 0.00000 196 4.4034 0.00000 197 4.5269 0.00000 198 4.5406 0.00000 199 4.6667 0.00000 200 4.6812 0.00000 201 4.7830 0.00000 202 4.8306 0.00000 203 4.8698 0.00000 204 4.9565 0.00000 205 4.9575 0.00000 206 5.0008 0.00000 207 5.0817 0.00000 208 5.1754 0.00000 209 5.2011 0.00000 210 5.3307 0.00000 211 5.4121 0.00000 212 5.4677 0.00000 213 5.5795 0.00000 214 5.5992 0.00000 215 5.6302 0.00000 216 5.6393 0.00000 217 5.6756 0.00000 218 5.7222 0.00000 219 5.7677 0.00000 220 5.8448 0.00000 221 5.8507 0.00000 222 5.9100 0.00000 223 5.9296 0.00000 224 5.9757 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 0.009 -0.041 0.022 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288900 Edisp (eV): -5.35560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79672.91914 80110.24214-86636.44182 -384.59797 366.95631 333.55667 Hartree 84455.11724 84787.53862-78853.84113 -207.32015 175.25144 199.06342 E(xc) -1470.86157 -1470.18339 -1473.71071 -0.91036 1.01414 0.89381 Local ************************161127.43330 559.66836 -503.13031 -506.54333 n-local -843.29174 -834.80433 -857.33977 -2.35927 0.53576 0.95928 augment 207.64766 208.36663 219.79360 2.06117 -2.55733 -1.57384 Kinetic 6077.53043 6073.44185 6264.56523 33.91002 -37.73441 -26.82891 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80730 -6.66930 -5.93175 0.11917 -0.07398 -0.01309 ------------------------------------------------------------------------------------- Total 3.77533 0.66250 -2.73439 0.57098 0.26162 -0.48600 in kB 3.25888 0.57188 -2.36033 0.49287 0.22583 -0.41952 external pressure = 0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.383E+01 0.394E+00 0.147E+03 -.304E+01 -.708E-01 -.148E+03 -.790E+00 -.334E+00 0.139E+01 -.401E-04 -.538E-04 -.146E-02 0.383E+01 0.394E+00 0.147E+03 -.304E+01 -.708E-01 -.148E+03 -.790E+00 -.334E+00 0.139E+01 -.401E-04 -.538E-04 -.146E-02 -.168E+01 0.101E+01 -.283E+03 0.147E+01 -.164E+01 0.282E+03 0.221E+00 0.626E+00 0.106E+01 -.243E-03 -.698E-04 -.116E-03 -.168E+01 0.101E+01 -.283E+03 0.147E+01 -.164E+01 0.282E+03 0.221E+00 0.626E+00 0.106E+01 -.243E-03 -.698E-04 -.116E-03 -.647E+01 -.530E+01 -.293E+03 0.534E+01 0.684E+01 0.287E+03 0.111E+01 -.154E+01 0.593E+01 0.921E-03 0.131E-03 0.221E-02 0.354E+01 0.370E+01 0.995E+03 -.469E+01 -.657E+01 -.100E+04 0.114E+01 0.289E+01 0.587E+01 -.608E-04 0.435E-03 -.503E-02 -.647E+01 -.530E+01 -.293E+03 0.534E+01 0.684E+01 0.287E+03 0.111E+01 -.154E+01 0.593E+01 0.921E-03 0.131E-03 0.221E-02 0.354E+01 0.370E+01 0.995E+03 -.469E+01 -.657E+01 -.100E+04 0.114E+01 0.289E+01 0.587E+01 -.608E-04 0.435E-03 -.503E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.357E+02 0.223E+02 0.922E+01 -.964E-03 0.111E-02 0.342E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.202E+02 -.314E-03 0.730E-03 -.580E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.357E+02 0.223E+02 0.922E+01 -.964E-03 0.111E-02 0.342E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.202E+02 -.314E-03 0.730E-03 -.580E-02 -.734E+01 -.851E+02 -.871E+03 0.837E+01 0.954E+02 0.902E+03 -.102E+01 -.103E+02 -.305E+02 0.517E-03 -.138E-02 0.152E-03 -.197E+02 0.236E+03 0.125E+04 0.236E+02 -.279E+03 -.128E+04 -.392E+01 0.425E+02 0.322E+02 0.372E-02 -.219E-02 -.137E-02 -.734E+01 -.851E+02 -.871E+03 0.837E+01 0.954E+02 0.902E+03 -.102E+01 -.103E+02 -.305E+02 0.517E-03 -.138E-02 0.152E-03 -.197E+02 0.236E+03 0.125E+04 0.236E+02 -.279E+03 -.128E+04 -.392E+01 0.425E+02 0.322E+02 0.372E-02 -.219E-02 -.137E-02 -.213E+01 -.208E+03 0.230E+02 0.215E+01 0.249E+03 -.527E+02 -.123E-01 -.416E+02 0.298E+02 0.134E-02 -.894E-03 0.166E-02 0.641E+02 0.100E+03 0.476E+03 -.696E+02 -.113E+03 -.447E+03 0.551E+01 0.134E+02 -.297E+02 -.540E-03 -.253E-03 -.364E-02 -.213E+01 -.208E+03 0.230E+02 0.215E+01 0.249E+03 -.527E+02 -.123E-01 -.416E+02 0.298E+02 0.134E-02 -.894E-03 0.166E-02 0.641E+02 0.100E+03 0.476E+03 -.696E+02 -.113E+03 -.447E+03 0.551E+01 0.134E+02 -.297E+02 -.540E-03 -.253E-03 -.364E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.954E+01 -.916E-03 -.678E-03 0.142E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.720E+01 0.559E-03 -.540E-03 -.497E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.262E+02 0.954E+01 -.916E-03 -.678E-03 0.142E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.720E+01 0.559E-03 -.540E-03 -.497E-02 -.105E+02 -.167E+02 0.200E+03 -.217E+01 0.102E+02 -.236E+03 0.127E+02 0.653E+01 0.358E+02 0.251E-02 -.113E-02 -.205E-02 0.213E+02 0.281E+02 0.605E+03 -.126E+02 -.393E+02 -.578E+03 -.870E+01 0.113E+02 -.272E+02 0.261E-02 -.678E-03 -.470E-02 -.105E+02 -.167E+02 0.200E+03 -.217E+01 0.102E+02 -.236E+03 0.127E+02 0.653E+01 0.358E+02 0.251E-02 -.113E-02 -.205E-02 0.213E+02 0.281E+02 0.605E+03 -.126E+02 -.393E+02 -.578E+03 -.870E+01 0.113E+02 -.272E+02 0.261E-02 -.678E-03 -.470E-02 -.328E+02 0.419E+02 0.946E+02 0.674E+02 -.548E+02 -.738E+02 -.346E+02 0.128E+02 -.208E+02 -.127E-02 -.198E-02 -.247E-02 0.478E+02 -.547E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.892E+01 -.932E+01 0.242E-02 0.119E-02 -.601E-02 -.328E+02 0.419E+02 0.946E+02 0.674E+02 -.548E+02 -.738E+02 -.346E+02 0.128E+02 -.208E+02 -.127E-02 -.198E-02 -.247E-02 0.478E+02 -.547E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.892E+01 -.932E+01 0.242E-02 0.119E-02 -.601E-02 0.536E+02 -.296E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 0.453E-02 0.739E-03 -.182E-02 -.557E+02 -.124E+02 0.510E+03 0.412E+02 -.555E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.398E-02 0.435E-03 -.129E-02 0.536E+02 -.296E+02 0.179E+03 -.752E+02 0.404E+02 -.150E+03 0.217E+02 -.109E+02 -.292E+02 0.453E-02 0.739E-03 -.182E-02 -.557E+02 -.124E+02 0.510E+03 0.412E+02 -.555E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.398E-02 0.435E-03 -.129E-02 0.102E+01 -.471E+01 -.770E+03 -.187E+02 0.672E+01 0.798E+03 0.177E+02 -.203E+01 -.280E+02 -.295E-02 0.351E-02 0.401E-03 0.371E+02 0.204E+01 -.109E+04 -.575E+02 0.140E+02 0.112E+04 0.204E+02 -.160E+02 -.290E+02 -.306E-02 -.461E-02 -.296E-02 0.102E+01 -.471E+01 -.770E+03 -.187E+02 0.672E+01 0.798E+03 0.177E+02 -.203E+01 -.280E+02 -.295E-02 0.351E-02 0.401E-03 0.371E+02 0.204E+01 -.109E+04 -.575E+02 0.140E+02 0.112E+04 0.204E+02 -.160E+02 -.290E+02 -.306E-02 -.461E-02 -.296E-02 0.139E+01 -.114E+00 -.774E+03 0.156E+02 0.295E+01 0.800E+03 -.170E+02 -.285E+01 -.267E+02 -.196E-02 -.542E-03 -.476E-03 -.346E+02 0.923E+01 -.109E+04 0.561E+02 0.868E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.416E-02 0.187E-02 -.991E-03 0.139E+01 -.114E+00 -.774E+03 0.156E+02 0.295E+01 0.800E+03 -.170E+02 -.285E+01 -.267E+02 -.196E-02 -.542E-03 -.476E-03 -.346E+02 0.923E+01 -.109E+04 0.561E+02 0.868E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.416E-02 0.187E-02 -.991E-03 -.409E+02 -.175E+02 -.111E+04 0.729E+02 0.131E+02 0.109E+04 -.320E+02 0.437E+01 0.269E+02 -.730E-02 0.662E-02 -.489E-02 0.386E+01 -.689E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.130E-02 0.127E-04 0.288E-02 -.409E+02 -.175E+02 -.111E+04 0.729E+02 0.131E+02 0.109E+04 -.320E+02 0.437E+01 0.269E+02 -.730E-02 0.662E-02 -.489E-02 0.386E+01 -.689E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.130E-02 0.127E-04 0.288E-02 0.128E+02 -.537E+02 -.234E+02 -.149E+02 0.601E+02 0.284E+02 0.215E+01 -.638E+01 -.494E+01 0.560E-04 0.123E-03 0.421E-05 0.191E+01 0.124E+02 0.173E+03 -.123E+00 -.154E+02 -.178E+03 -.179E+01 0.288E+01 0.438E+01 0.790E-04 -.193E-03 -.121E-02 0.128E+02 -.537E+02 -.234E+02 -.149E+02 0.601E+02 0.284E+02 0.215E+01 -.638E+01 -.494E+01 0.560E-04 0.123E-03 0.421E-05 0.191E+01 0.124E+02 0.173E+03 -.123E+00 -.154E+02 -.178E+03 -.179E+01 0.288E+01 0.438E+01 0.790E-04 -.193E-03 -.121E-02 -.484E+02 0.283E+02 -.697E+01 0.545E+02 -.325E+02 0.106E+02 -.606E+01 0.427E+01 -.357E+01 0.576E-04 0.938E-05 -.206E-03 0.417E+02 -.243E+02 0.142E+03 -.471E+02 0.294E+02 -.145E+03 0.539E+01 -.509E+01 0.262E+01 -.166E-03 0.113E-03 -.101E-02 -.484E+02 0.283E+02 -.697E+01 0.545E+02 -.325E+02 0.106E+02 -.606E+01 0.427E+01 -.357E+01 0.576E-04 0.938E-05 -.206E-03 0.417E+02 -.243E+02 0.142E+03 -.471E+02 0.294E+02 -.145E+03 0.539E+01 -.509E+01 0.262E+01 -.166E-03 0.113E-03 -.101E-02 0.567E+02 0.474E+02 0.650E+02 -.626E+02 -.521E+02 -.686E+02 0.590E+01 0.462E+01 0.361E+01 0.169E-03 0.232E-04 -.346E-03 -.360E+02 -.231E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.569E+00 0.455E-04 0.824E-04 -.931E-03 0.567E+02 0.474E+02 0.650E+02 -.626E+02 -.521E+02 -.686E+02 0.590E+01 0.462E+01 0.361E+01 0.169E-03 0.232E-04 -.346E-03 -.360E+02 -.231E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.569E+00 0.455E-04 0.824E-04 -.931E-03 0.254E+02 -.609E+02 0.193E+02 -.282E+02 0.685E+02 -.195E+02 0.276E+01 -.759E+01 0.248E+00 -.615E-04 -.121E-03 -.294E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.816E+00 0.570E+01 0.460E+01 0.806E-06 -.761E-04 -.107E-02 0.254E+02 -.609E+02 0.193E+02 -.282E+02 0.685E+02 -.195E+02 0.276E+01 -.759E+01 0.248E+00 -.615E-04 -.121E-03 -.294E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.816E+00 0.570E+01 0.460E+01 0.806E-06 -.761E-04 -.107E-02 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.749E+01 -.832E+00 0.262E+01 -.404E-03 0.171E-04 -.478E-03 -.690E+00 -.316E+01 0.159E+03 -.244E+01 0.371E+01 -.164E+03 0.315E+01 -.533E+00 0.453E+01 0.234E-04 0.551E-04 -.899E-03 -.697E+02 -.156E+02 0.695E+02 0.772E+02 0.164E+02 -.721E+02 -.749E+01 -.832E+00 0.262E+01 -.404E-03 0.171E-04 -.478E-03 -.690E+00 -.316E+01 0.159E+03 -.244E+01 0.371E+01 -.164E+03 0.315E+01 -.533E+00 0.453E+01 0.234E-04 0.551E-04 -.899E-03 0.285E+02 0.268E+02 0.811E+02 -.306E+02 -.307E+02 -.848E+02 0.207E+01 0.385E+01 0.370E+01 0.163E-04 0.578E-04 -.722E-03 -.609E+02 -.337E+02 0.113E+03 0.678E+02 0.375E+02 -.115E+03 -.690E+01 -.381E+01 0.165E+01 -.226E-03 -.143E-03 -.698E-03 0.285E+02 0.268E+02 0.811E+02 -.306E+02 -.307E+02 -.848E+02 0.207E+01 0.385E+01 0.370E+01 0.163E-04 0.578E-04 -.722E-03 -.609E+02 -.337E+02 0.113E+03 0.678E+02 0.375E+02 -.115E+03 -.690E+01 -.381E+01 0.165E+01 -.226E-03 -.143E-03 -.698E-03 0.221E+01 -.202E+02 -.424E+02 -.333E+01 0.245E+02 0.367E+02 0.112E+01 -.423E+01 0.566E+01 -.480E-04 0.192E-04 0.568E-03 0.180E+02 0.613E+02 -.145E+03 -.185E+02 -.684E+02 0.142E+03 0.440E+00 0.709E+01 0.273E+01 -.719E-04 -.142E-03 0.121E-05 0.221E+01 -.202E+02 -.424E+02 -.333E+01 0.245E+02 0.367E+02 0.112E+01 -.423E+01 0.566E+01 -.480E-04 0.192E-04 0.568E-03 0.180E+02 0.613E+02 -.145E+03 -.185E+02 -.684E+02 0.142E+03 0.440E+00 0.709E+01 0.273E+01 -.719E-04 -.142E-03 0.121E-05 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 0.812E-05 0.150E-03 0.152E-03 -.499E+02 -.201E+02 -.149E+03 0.562E+02 0.226E+02 0.146E+03 -.629E+01 -.245E+01 0.311E+01 0.266E-03 -.173E-03 -.169E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.617E+01 0.404E+01 0.136E+01 0.812E-05 0.150E-03 0.152E-03 -.499E+02 -.201E+02 -.149E+03 0.562E+02 0.226E+02 0.146E+03 -.629E+01 -.245E+01 0.311E+01 0.266E-03 -.173E-03 -.169E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.604E+01 0.408E+01 0.141E+01 -.519E-04 -.118E-03 0.274E-03 0.514E+02 -.171E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.646E+01 -.226E+01 0.320E+01 0.215E-03 -.607E-04 0.108E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.199E+02 0.105E+03 0.604E+01 0.408E+01 0.141E+01 -.519E-04 -.118E-03 0.274E-03 0.514E+02 -.171E+02 -.147E+03 -.578E+02 0.193E+02 0.144E+03 0.646E+01 -.226E+01 0.320E+01 0.215E-03 -.607E-04 0.108E-03 -.291E+01 -.145E+02 -.445E+02 0.403E+01 0.184E+02 0.391E+02 -.114E+01 -.384E+01 0.539E+01 -.223E-04 0.400E-04 0.257E-03 -.141E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.171E+00 0.749E+01 0.202E+01 -.147E-03 0.126E-03 -.160E-03 -.291E+01 -.145E+02 -.445E+02 0.403E+01 0.184E+02 0.391E+02 -.114E+01 -.384E+01 0.539E+01 -.223E-04 0.400E-04 0.257E-03 -.141E+02 0.662E+02 -.155E+03 0.143E+02 -.737E+02 0.153E+03 -.171E+00 0.749E+01 0.202E+01 -.147E-03 0.126E-03 -.160E-03 0.462E+02 -.671E+02 -.197E+03 -.510E+02 0.740E+02 0.198E+03 0.483E+01 -.685E+01 -.569E+00 -.190E-03 -.332E-04 -.522E-03 0.390E+02 0.104E+02 -.314E+01 -.457E+02 -.119E+02 -.100E+01 0.667E+01 0.150E+01 0.411E+01 0.202E-04 0.619E-05 0.426E-03 0.462E+02 -.671E+02 -.197E+03 -.510E+02 0.740E+02 0.198E+03 0.483E+01 -.685E+01 -.569E+00 -.190E-03 -.332E-04 -.522E-03 0.390E+02 0.104E+02 -.314E+01 -.457E+02 -.119E+02 -.100E+01 0.667E+01 0.150E+01 0.411E+01 0.202E-04 0.619E-05 0.426E-03 0.157E+02 0.482E+02 -.249E+03 -.173E+02 -.534E+02 0.256E+03 0.160E+01 0.521E+01 -.646E+01 -.227E-03 -.227E-03 -.219E-03 -.334E+02 0.204E+02 -.502E+01 0.398E+02 -.230E+02 0.999E+00 -.632E+01 0.255E+01 0.399E+01 -.107E-03 -.213E-04 0.388E-03 0.157E+02 0.482E+02 -.249E+03 -.173E+02 -.534E+02 0.256E+03 0.160E+01 0.521E+01 -.646E+01 -.227E-03 -.227E-03 -.219E-03 -.334E+02 0.204E+02 -.502E+01 0.398E+02 -.230E+02 0.999E+00 -.632E+01 0.255E+01 0.399E+01 -.107E-03 -.213E-04 0.388E-03 ----------------------------------------------------------------------------------------------- 0.789E+01 0.213E+02 0.158E+03 0.277E-12 0.462E-12 0.643E-12 -.788E+01 -.213E+02 -.158E+03 -.548E-02 0.262E-02 -.893E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12950 -0.16827 15.15389 0.012261 -0.000263 0.000652 3.47573 4.78203 15.15389 0.012261 -0.000263 0.000652 6.87235 9.14566 21.21929 0.008404 -0.010191 -0.005045 3.26712 4.19537 21.21929 0.008404 -0.010191 -0.005045 3.20492 8.19698 19.00473 -0.018479 -0.005592 0.026297 3.94000 1.48954 12.67417 -0.006619 0.020427 0.008055 6.81016 3.24668 19.00473 -0.018479 -0.005592 0.026297 0.33476 6.43983 12.67417 -0.006619 0.020427 0.008055 0.83785 2.44324 18.80729 0.012272 0.010357 -0.005017 6.44832 7.36196 12.31200 -0.002076 -0.010720 -0.001267 4.44309 7.39354 18.80729 0.012272 0.010357 -0.005017 2.84308 2.41166 12.31200 -0.002076 -0.010720 -0.001267 3.25214 8.71966 20.48876 0.010161 -0.011710 -0.011745 4.05219 0.31485 11.84408 0.001845 -0.024248 -0.005713 6.85737 3.76936 20.48876 0.010161 -0.011710 -0.011745 0.44696 5.26514 11.84408 0.001845 -0.024248 -0.005713 3.12726 9.36669 18.15941 0.014435 0.010712 -0.010983 3.66919 0.99774 14.14604 -0.006858 -0.001862 0.011877 6.73250 4.41640 18.15941 0.014435 0.010712 -0.010983 0.06396 5.94804 14.14604 -0.006858 -0.001862 0.011877 2.03053 7.30204 18.89377 -0.022381 -0.013268 -0.001251 5.23355 2.26978 12.75637 0.019897 0.009938 0.005788 5.63576 2.35175 18.89377 -0.022381 -0.013268 -0.001251 1.62832 7.22008 12.75637 0.019897 0.009938 0.005788 1.19240 0.62913 16.57704 -0.004712 0.005125 0.001489 5.52319 8.74001 14.20900 -0.002548 0.019810 0.026298 4.79764 5.57942 16.57704 -0.004712 0.005125 0.001489 1.91796 3.78971 14.20900 -0.002548 0.019810 0.026298 1.91387 5.06074 16.65283 0.015936 -0.027168 -0.001793 4.95629 4.64288 13.85432 0.009319 -0.018738 -0.015671 5.51911 0.11045 16.65283 0.015936 -0.027168 -0.001793 1.35106 9.59318 13.85432 0.009319 -0.018738 -0.015671 0.60985 7.73989 15.89543 -0.000256 -0.011726 -0.002525 6.76686 1.87269 14.71858 0.005958 -0.000761 0.000460 4.21509 2.78959 15.89543 -0.000256 -0.011726 -0.002525 3.16162 6.82299 14.71858 0.005958 -0.000761 0.000460 1.20808 0.58789 20.67475 0.000478 -0.023471 0.006970 1.16537 7.85614 21.97486 0.009952 0.013680 -0.000499 4.81332 5.53819 20.67475 0.000478 -0.023471 0.006970 4.77061 2.90584 21.97486 0.009952 0.013680 -0.000499 1.69111 5.50852 20.70573 0.009929 -0.026295 0.020213 1.76870 2.92856 21.97436 -0.007350 0.004402 0.005725 5.29634 0.55823 20.70573 0.009929 -0.026295 0.020213 5.37394 7.87886 21.97436 -0.007350 0.004402 0.005725 3.27064 5.18160 23.12107 0.000637 0.005174 -0.003989 3.25735 3.39449 19.38381 -0.001106 0.007070 -0.003256 6.87588 0.23130 23.12107 0.000637 0.005174 -0.003989 6.86258 8.34479 19.38381 -0.001106 0.007070 -0.003256 0.95403 1.36311 17.17014 0.009654 -0.000882 0.003609 5.86999 8.19710 13.38369 0.003695 -0.016301 -0.024402 4.55926 6.31341 17.17014 0.009654 -0.000882 0.003609 2.26475 3.24681 13.38369 0.003695 -0.016301 -0.024402 1.90803 0.13400 17.02225 0.000151 -0.001865 0.004511 4.85155 9.38309 13.87178 0.003334 -0.011891 -0.017308 5.51327 5.08429 17.02225 0.000151 -0.001865 0.004511 1.24632 4.43279 13.87178 0.003334 -0.011891 -0.017308 1.20866 4.53430 16.22845 -0.011022 0.006372 -0.008826 5.81633 5.14719 13.92609 0.005602 0.011369 0.007516 4.81389 9.48460 16.22845 -0.011022 0.006372 -0.008826 2.21109 0.19689 13.92609 0.005602 0.011369 0.007516 1.56259 5.97905 16.61142 -0.013330 0.023802 -0.001044 5.08197 3.86282 13.24074 -0.009309 -0.001630 0.007231 5.16783 1.02875 16.61142 -0.013330 0.023802 -0.001044 1.47674 8.81311 13.24074 -0.009309 -0.001630 0.007231 1.53481 7.83873 15.56785 -0.001884 0.011887 0.002422 6.17274 1.98548 13.86413 0.007072 0.004891 0.001151 5.14004 2.88844 15.56785 -0.001884 0.011887 0.002422 2.56751 6.93577 13.86413 0.007072 0.004891 0.001151 0.26411 7.03749 15.20219 -0.006400 0.010968 0.008337 0.39685 2.33809 14.50729 -0.005017 0.000685 -0.002848 3.86935 2.08720 15.20219 -0.006400 0.010968 0.008337 4.00208 7.28839 14.50729 -0.005017 0.000685 -0.002848 1.05820 1.17978 19.87318 -0.001684 0.007417 -0.001050 1.11647 6.93386 21.60538 0.000529 -0.002106 -0.007600 4.66344 6.13008 19.87318 -0.001684 0.007417 -0.001050 4.72171 1.98357 21.60538 0.000529 -0.002106 -0.007600 2.02463 0.05047 20.48107 0.003432 0.000607 -0.007032 2.00856 8.17525 21.54335 -0.013746 0.004918 0.003346 5.62986 5.00076 20.48107 0.003432 0.000607 -0.007032 5.61380 3.22495 21.54335 -0.013746 0.004918 0.003346 0.88191 4.95983 20.50545 -0.018483 -0.002939 -0.010860 0.92003 3.21779 21.54142 0.004611 0.015195 0.002572 4.48714 0.00954 20.50545 -0.018483 -0.002939 -0.010860 4.52527 8.16809 21.54142 0.004611 0.015195 0.002572 1.85472 6.09347 19.88934 -0.001084 0.013431 -0.024461 1.78622 1.97549 21.70221 -0.001010 0.004413 0.006495 5.45996 1.14318 19.88934 -0.001084 0.013431 -0.024461 5.39145 6.92579 21.70221 -0.001010 0.004413 0.006495 2.69531 5.96337 23.20643 -0.008957 0.001679 0.007694 2.43781 3.20100 18.87199 0.000246 -0.002947 0.002875 6.30054 1.01307 23.20643 -0.008957 0.001679 0.007694 6.04304 8.15129 18.87199 0.000246 -0.002947 0.002875 -0.54043 -0.35141 23.87223 -0.014682 0.004976 -0.005315 0.43793 8.02127 18.88084 0.009185 -0.002728 0.007920 3.06481 4.59888 23.87223 -0.014682 0.004976 -0.005315 4.04317 3.07098 18.88084 0.009185 -0.002728 0.007920 ----------------------------------------------------------------------------------- total drift: 0.003863 -0.002400 0.005239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8260045761 eV energy without entropy= -504.8260045761 energy(sigma->0) = -504.82600458 d Force = 0.8895140E-03[ 0.593E-03, 0.119E-02] d Energy = 0.8997113E-03-0.102E-04 d Force =-0.1662535E+02[-0.166E+02,-0.166E+02] d Ewald =-0.1662535E+02 0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000900 1 .order -0.000890 -0.001186 -0.000593 (g-gl).g = 0.259E-02 g.g = 0.298E-02 gl.gl = 0.401E-02 g(Force) = 0.298E-02 g(Stress)= 0.000E+00 ortho = 0.202E-03 gamma = 0.64491 trial = 0.38172 opt step = 0.76339 (harmonic = 0.76339) maximal distance =0.00480956 next E = -504.826291 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1229534E-02 (-0.5049886E-01) number of electron 319.9999983 magnetization augmentation part 24.2898191 magnetization free energy = -0.499469175743E+03 energy without entropy= -0.499469175743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1002031E-02 (-0.1072115E-02) number of electron 319.9999983 magnetization augmentation part 24.2891645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 0.9422 free energy = -0.499470177774E+03 energy without entropy= -0.499470177774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4904982E-04 (-0.2139397E-04) number of electron 319.9999983 magnetization augmentation part 24.2897063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 0.9703 1.9861 free energy = -0.499470128724E+03 energy without entropy= -0.499470128724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6862450E-05 (-0.1744876E-04) number of electron 319.9999983 magnetization augmentation part 24.2899785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.2068 0.9987 0.9987 free energy = -0.499470121862E+03 energy without entropy= -0.499470121862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 425( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2210159E-05 (-0.4082107E-05) number of electron 319.9999983 magnetization augmentation part 24.2899785 magnetization free energy = -0.499470124072E+03 energy without entropy= -0.499470124072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6593 2 -41.6593 3 -44.6619 4 -44.6619 5-100.1086 6 -96.1068 7-100.1086 8 -96.1068 9 -79.8761 10 -75.7659 11 -79.8761 12 -75.7659 13 -80.2135 14 -75.3937 15 -80.2135 16 -75.3937 17 -79.4487 18 -76.2173 19 -79.4487 20 -76.2173 21 -79.7893 22 -76.0187 23 -79.7893 24 -76.0187 25 -78.5607 26 -77.1623 27 -78.5607 28 -77.1623 29 -78.5481 30 -76.6769 31 -78.5481 32 -76.6769 33 -77.5614 34 -77.3366 35 -77.5614 36 -77.3366 37 -80.7999 38 -80.7424 39 -80.7999 40 -80.7424 41 -80.7537 42 -80.6158 43 -80.7537 44 -80.6158 45 -81.6273 46 -79.9251 47 -81.6273 48 -79.9251 49 -42.5168 50 -39.4050 51 -42.5168 52 -39.4050 53 -42.3162 54 -40.6550 55 -42.3162 56 -40.6550 57 -42.3591 58 -39.9208 59 -42.3591 60 -39.9208 61 -42.1219 62 -39.8264 63 -42.1219 64 -39.8264 65 -41.4065 66 -39.6844 67 -41.4065 68 -39.6844 69 -40.0088 70 -41.0726 71 -40.0088 72 -41.0726 73 -43.7859 74 -44.2070 75 -43.7859 76 -44.2070 77 -44.1599 78 -44.1258 79 -44.1599 80 -44.1258 81 -44.1069 82 -44.1050 83 -44.1069 84 -44.1050 85 -43.5417 86 -44.1035 87 -43.5417 88 -44.1035 89 -45.4369 90 -43.3244 91 -45.4369 92 -43.3244 93 -45.4577 94 -43.2617 95 -45.4577 96 -43.2617 E-fermi : -1.7234 XC(G=0): -4.2144 alpha+bet : -3.1374 Fermi energy: -1.7233786068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5658 2.00000 2 -28.5477 2.00000 3 -26.3306 2.00000 4 -26.3193 2.00000 5 -25.7566 2.00000 6 -25.6592 2.00000 7 -25.5688 2.00000 8 -25.4853 2.00000 9 -25.4569 2.00000 10 -25.2220 2.00000 11 -25.1114 2.00000 12 -25.0601 2.00000 13 -24.6537 2.00000 14 -24.6464 2.00000 15 -24.5317 2.00000 16 -24.5100 2.00000 17 -24.4223 2.00000 18 -24.4035 2.00000 19 -24.3690 2.00000 20 -24.3523 2.00000 21 -24.1712 2.00000 22 -24.0734 2.00000 23 -23.3592 2.00000 24 -23.3325 2.00000 25 -23.2520 2.00000 26 -23.2474 2.00000 27 -22.2002 2.00000 28 -22.1991 2.00000 29 -21.8570 2.00000 30 -21.8524 2.00000 31 -21.7027 2.00000 32 -21.6224 2.00000 33 -21.3523 2.00000 34 -21.2425 2.00000 35 -20.4667 2.00000 36 -20.4014 2.00000 37 -20.3684 2.00000 38 -20.3362 2.00000 39 -20.1741 2.00000 40 -20.1048 2.00000 41 -14.8623 2.00000 42 -14.4746 2.00000 43 -14.1746 2.00000 44 -14.1497 2.00000 45 -13.8932 2.00000 46 -13.7737 2.00000 47 -13.5200 2.00000 48 -13.1799 2.00000 49 -12.9821 2.00000 50 -12.8635 2.00000 51 -12.8586 2.00000 52 -12.8537 2.00000 53 -12.6414 2.00000 54 -12.6131 2.00000 55 -12.0593 2.00000 56 -11.8743 2.00000 57 -11.8263 2.00000 58 -11.6860 2.00000 59 -11.6398 2.00000 60 -11.3279 2.00000 61 -11.2996 2.00000 62 -11.2481 2.00000 63 -11.1113 2.00000 64 -10.9871 2.00000 65 -10.8566 2.00000 66 -10.7629 2.00000 67 -10.7623 2.00000 68 -10.7097 2.00000 69 -10.6089 2.00000 70 -10.5298 2.00000 71 -10.4069 2.00000 72 -10.3083 2.00000 73 -10.2173 2.00000 74 -10.0857 2.00000 75 -10.0548 2.00000 76 -10.0532 2.00000 77 -10.0217 2.00000 78 -9.7941 2.00000 79 -9.7711 2.00000 80 -9.7478 2.00000 81 -9.7475 2.00000 82 -9.6556 2.00000 83 -9.6264 2.00000 84 -9.5093 2.00000 85 -9.1874 2.00000 86 -8.8993 2.00000 87 -8.7854 2.00000 88 -8.6894 2.00000 89 -8.5472 2.00000 90 -8.5065 2.00000 91 -8.4856 2.00000 92 -8.3864 2.00000 93 -8.3834 2.00000 94 -8.3222 2.00000 95 -8.2532 2.00000 96 -8.2505 2.00000 97 -8.1433 2.00000 98 -8.1123 2.00000 99 -8.0146 2.00000 100 -7.9928 2.00000 101 -7.9441 2.00000 102 -7.9354 2.00000 103 -7.9248 2.00000 104 -7.9126 2.00000 105 -7.8673 2.00000 106 -7.8518 2.00000 107 -7.7848 2.00000 108 -7.7745 2.00000 109 -7.7489 2.00000 110 -7.5676 2.00000 111 -7.5643 2.00000 112 -7.5328 2.00000 113 -7.5071 2.00000 114 -7.3549 2.00000 115 -7.2103 2.00000 116 -6.9924 2.00000 117 -6.8560 2.00000 118 -6.8227 2.00000 119 -6.8226 2.00000 120 -6.7884 2.00000 121 -6.7320 2.00000 122 -6.6983 2.00000 123 -6.5592 2.00000 124 -6.5445 2.00000 125 -6.3739 2.00000 126 -6.3598 2.00000 127 -6.2750 2.00000 128 -6.2667 2.00000 129 -6.2160 2.00000 130 -6.1159 2.00000 131 -6.0708 2.00000 132 -6.0106 2.00000 133 -5.4352 2.00000 134 -5.3946 2.00000 135 -5.3777 2.00000 136 -5.2703 2.00000 137 -5.1104 2.00000 138 -5.0452 2.00000 139 -4.9192 2.00000 140 -4.7966 2.00000 141 -4.5692 2.00000 142 -4.5440 2.00000 143 -4.4983 2.00000 144 -4.3365 2.00000 145 -4.3235 2.00000 146 -4.2334 2.00000 147 -3.9958 2.00000 148 -3.9713 2.00000 149 -3.8792 2.00000 150 -3.8676 2.00000 151 -3.7727 2.00000 152 -3.7542 2.00000 153 -3.5848 2.00000 154 -3.4727 2.00000 155 -2.5264 2.00000 156 -2.4732 2.00000 157 -2.3228 2.00000 158 -2.2177 2.00000 159 -2.0242 2.00000 160 -2.0029 2.00000 161 -1.4520 0.00000 162 -0.2060 0.00000 163 0.0368 0.00000 164 0.4453 0.00000 165 1.0277 0.00000 166 1.2687 0.00000 167 1.6477 0.00000 168 1.8436 0.00000 169 1.9538 0.00000 170 1.9930 0.00000 171 2.0484 0.00000 172 2.3306 0.00000 173 2.4634 0.00000 174 2.4683 0.00000 175 2.6549 0.00000 176 2.7713 0.00000 177 2.9017 0.00000 178 2.9193 0.00000 179 2.9454 0.00000 180 3.0002 0.00000 181 3.0300 0.00000 182 3.1940 0.00000 183 3.2600 0.00000 184 3.3177 0.00000 185 3.4430 0.00000 186 3.4807 0.00000 187 3.5309 0.00000 188 3.7202 0.00000 189 3.7534 0.00000 190 3.7780 0.00000 191 3.8493 0.00000 192 3.9514 0.00000 193 4.1144 0.00000 194 4.1317 0.00000 195 4.1624 0.00000 196 4.2120 0.00000 197 4.2556 0.00000 198 4.4816 0.00000 199 4.4931 0.00000 200 4.5533 0.00000 201 4.7520 0.00000 202 5.0520 0.00000 203 5.0620 0.00000 204 5.0863 0.00000 205 5.1453 0.00000 206 5.2066 0.00000 207 5.2215 0.00000 208 5.3152 0.00000 209 5.3205 0.00000 210 5.3729 0.00000 211 5.4496 0.00000 212 5.4917 0.00000 213 5.5331 0.00000 214 5.5634 0.00000 215 5.6309 0.00000 216 5.6694 0.00000 217 5.7268 0.00000 218 5.7851 0.00000 219 5.8012 0.00000 220 5.8282 0.00000 221 5.8436 0.00000 222 5.9353 0.00000 223 6.0086 0.00000 224 6.0384 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5592 2.00000 2 -28.5501 2.00000 3 -26.3272 2.00000 4 -26.3216 2.00000 5 -25.7384 2.00000 6 -25.6923 2.00000 7 -25.5440 2.00000 8 -25.5043 2.00000 9 -25.4086 2.00000 10 -25.2925 2.00000 11 -25.1027 2.00000 12 -25.0780 2.00000 13 -24.7051 2.00000 14 -24.6940 2.00000 15 -24.5255 2.00000 16 -24.5146 2.00000 17 -24.4780 2.00000 18 -24.4628 2.00000 19 -24.2472 2.00000 20 -24.2187 2.00000 21 -24.1509 2.00000 22 -24.0781 2.00000 23 -23.3551 2.00000 24 -23.3420 2.00000 25 -23.2492 2.00000 26 -23.2472 2.00000 27 -22.1965 2.00000 28 -22.1955 2.00000 29 -21.8949 2.00000 30 -21.8930 2.00000 31 -21.6514 2.00000 32 -21.6121 2.00000 33 -21.3153 2.00000 34 -21.2633 2.00000 35 -20.4468 2.00000 36 -20.4097 2.00000 37 -20.3723 2.00000 38 -20.3605 2.00000 39 -20.1523 2.00000 40 -20.1177 2.00000 41 -14.8337 2.00000 42 -14.6594 2.00000 43 -14.1688 2.00000 44 -14.1555 2.00000 45 -13.8987 2.00000 46 -13.8247 2.00000 47 -13.3790 2.00000 48 -13.2899 2.00000 49 -13.1139 2.00000 50 -13.0802 2.00000 51 -12.8207 2.00000 52 -12.7970 2.00000 53 -12.6007 2.00000 54 -12.5424 2.00000 55 -11.9867 2.00000 56 -11.9535 2.00000 57 -11.6297 2.00000 58 -11.5509 2.00000 59 -11.5382 2.00000 60 -11.3016 2.00000 61 -11.2780 2.00000 62 -11.2677 2.00000 63 -11.0501 2.00000 64 -10.9782 2.00000 65 -10.8655 2.00000 66 -10.8314 2.00000 67 -10.7907 2.00000 68 -10.6700 2.00000 69 -10.5735 2.00000 70 -10.5114 2.00000 71 -10.3159 2.00000 72 -10.2692 2.00000 73 -10.1410 2.00000 74 -10.1200 2.00000 75 -10.0802 2.00000 76 -10.0379 2.00000 77 -10.0130 2.00000 78 -9.9954 2.00000 79 -9.7585 2.00000 80 -9.7525 2.00000 81 -9.7292 2.00000 82 -9.6245 2.00000 83 -9.5688 2.00000 84 -9.4724 2.00000 85 -9.1546 2.00000 86 -8.9253 2.00000 87 -8.8405 2.00000 88 -8.7237 2.00000 89 -8.6013 2.00000 90 -8.5654 2.00000 91 -8.3933 2.00000 92 -8.3768 2.00000 93 -8.3369 2.00000 94 -8.3173 2.00000 95 -8.2468 2.00000 96 -8.2090 2.00000 97 -8.1601 2.00000 98 -8.1305 2.00000 99 -8.0894 2.00000 100 -8.0555 2.00000 101 -8.0429 2.00000 102 -8.0013 2.00000 103 -7.9755 2.00000 104 -7.8706 2.00000 105 -7.8574 2.00000 106 -7.8076 2.00000 107 -7.7879 2.00000 108 -7.7262 2.00000 109 -7.6807 2.00000 110 -7.5963 2.00000 111 -7.5509 2.00000 112 -7.5505 2.00000 113 -7.5066 2.00000 114 -7.5057 2.00000 115 -7.1368 2.00000 116 -7.0777 2.00000 117 -6.8630 2.00000 118 -6.8587 2.00000 119 -6.7918 2.00000 120 -6.7464 2.00000 121 -6.7401 2.00000 122 -6.7112 2.00000 123 -6.4679 2.00000 124 -6.4677 2.00000 125 -6.3882 2.00000 126 -6.3682 2.00000 127 -6.3226 2.00000 128 -6.2410 2.00000 129 -6.2145 2.00000 130 -6.2033 2.00000 131 -6.1239 2.00000 132 -6.1031 2.00000 133 -5.4689 2.00000 134 -5.4405 2.00000 135 -5.3516 2.00000 136 -5.2782 2.00000 137 -5.0768 2.00000 138 -5.0416 2.00000 139 -4.8885 2.00000 140 -4.8403 2.00000 141 -4.5649 2.00000 142 -4.5563 2.00000 143 -4.4327 2.00000 144 -4.3661 2.00000 145 -4.3332 2.00000 146 -4.3033 2.00000 147 -4.0099 2.00000 148 -4.0054 2.00000 149 -3.8588 2.00000 150 -3.8367 2.00000 151 -3.7753 2.00000 152 -3.7745 2.00000 153 -3.5473 2.00000 154 -3.4907 2.00000 155 -2.5002 2.00000 156 -2.4752 2.00000 157 -2.2937 2.00000 158 -2.2417 2.00000 159 -2.0253 2.00000 160 -2.0151 2.00000 161 -1.0949 0.00000 162 -0.3749 0.00000 163 0.3755 0.00000 164 0.5851 0.00000 165 0.7326 0.00000 166 1.2715 0.00000 167 1.4579 0.00000 168 1.7068 0.00000 169 1.8716 0.00000 170 1.9218 0.00000 171 2.1833 0.00000 172 2.3583 0.00000 173 2.4672 0.00000 174 2.5048 0.00000 175 2.5888 0.00000 176 2.7153 0.00000 177 2.8711 0.00000 178 2.8737 0.00000 179 3.0523 0.00000 180 3.0902 0.00000 181 3.1164 0.00000 182 3.1646 0.00000 183 3.3190 0.00000 184 3.3685 0.00000 185 3.4194 0.00000 186 3.4831 0.00000 187 3.5297 0.00000 188 3.5720 0.00000 189 3.7860 0.00000 190 3.8649 0.00000 191 3.9656 0.00000 192 3.9941 0.00000 193 4.2342 0.00000 194 4.2883 0.00000 195 4.3520 0.00000 196 4.3780 0.00000 197 4.3815 0.00000 198 4.5055 0.00000 199 4.6210 0.00000 200 4.6409 0.00000 201 4.7589 0.00000 202 4.7889 0.00000 203 4.8892 0.00000 204 5.0160 0.00000 205 5.0486 0.00000 206 5.1039 0.00000 207 5.1527 0.00000 208 5.2533 0.00000 209 5.2751 0.00000 210 5.3690 0.00000 211 5.4126 0.00000 212 5.4235 0.00000 213 5.5801 0.00000 214 5.5907 0.00000 215 5.6670 0.00000 216 5.7105 0.00000 217 5.7459 0.00000 218 5.7645 0.00000 219 5.8160 0.00000 220 5.8295 0.00000 221 5.8936 0.00000 222 5.9182 0.00000 223 6.0158 0.00000 224 6.0491 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5568 2.00000 2 -28.5568 2.00000 3 -26.3248 2.00000 4 -26.3248 2.00000 5 -25.7030 2.00000 6 -25.7030 2.00000 7 -25.5828 2.00000 8 -25.5828 2.00000 9 -25.2592 2.00000 10 -25.2592 2.00000 11 -25.1206 2.00000 12 -25.1206 2.00000 13 -24.6484 2.00000 14 -24.6484 2.00000 15 -24.5209 2.00000 16 -24.5209 2.00000 17 -24.4123 2.00000 18 -24.4123 2.00000 19 -24.3609 2.00000 20 -24.3609 2.00000 21 -24.1185 2.00000 22 -24.1185 2.00000 23 -23.3464 2.00000 24 -23.3464 2.00000 25 -23.2497 2.00000 26 -23.2497 2.00000 27 -22.1997 2.00000 28 -22.1997 2.00000 29 -21.8559 2.00000 30 -21.8559 2.00000 31 -21.6610 2.00000 32 -21.6610 2.00000 33 -21.3011 2.00000 34 -21.3011 2.00000 35 -20.4308 2.00000 36 -20.4308 2.00000 37 -20.3509 2.00000 38 -20.3509 2.00000 39 -20.1405 2.00000 40 -20.1405 2.00000 41 -14.7197 2.00000 42 -14.7197 2.00000 43 -14.1607 2.00000 44 -14.1607 2.00000 45 -13.6652 2.00000 46 -13.6652 2.00000 47 -13.4856 2.00000 48 -13.4856 2.00000 49 -12.9399 2.00000 50 -12.9399 2.00000 51 -12.8281 2.00000 52 -12.8281 2.00000 53 -12.6733 2.00000 54 -12.6733 2.00000 55 -11.9276 2.00000 56 -11.9276 2.00000 57 -11.7008 2.00000 58 -11.7008 2.00000 59 -11.5130 2.00000 60 -11.5130 2.00000 61 -11.2932 2.00000 62 -11.2932 2.00000 63 -11.0163 2.00000 64 -11.0163 2.00000 65 -10.8427 2.00000 66 -10.8427 2.00000 67 -10.7789 2.00000 68 -10.7789 2.00000 69 -10.5760 2.00000 70 -10.5760 2.00000 71 -10.3462 2.00000 72 -10.3462 2.00000 73 -10.1274 2.00000 74 -10.1274 2.00000 75 -10.0592 2.00000 76 -10.0592 2.00000 77 -9.8618 2.00000 78 -9.8618 2.00000 79 -9.7690 2.00000 80 -9.7690 2.00000 81 -9.6992 2.00000 82 -9.6992 2.00000 83 -9.5996 2.00000 84 -9.5996 2.00000 85 -9.0173 2.00000 86 -9.0173 2.00000 87 -8.7219 2.00000 88 -8.7219 2.00000 89 -8.5280 2.00000 90 -8.5280 2.00000 91 -8.4760 2.00000 92 -8.4760 2.00000 93 -8.3349 2.00000 94 -8.3349 2.00000 95 -8.2118 2.00000 96 -8.2118 2.00000 97 -8.1575 2.00000 98 -8.1575 2.00000 99 -8.0428 2.00000 100 -8.0428 2.00000 101 -7.9966 2.00000 102 -7.9966 2.00000 103 -7.8769 2.00000 104 -7.8769 2.00000 105 -7.7970 2.00000 106 -7.7970 2.00000 107 -7.7569 2.00000 108 -7.7569 2.00000 109 -7.6364 2.00000 110 -7.6364 2.00000 111 -7.5313 2.00000 112 -7.5313 2.00000 113 -7.5055 2.00000 114 -7.5055 2.00000 115 -7.1474 2.00000 116 -7.1474 2.00000 117 -6.9051 2.00000 118 -6.9051 2.00000 119 -6.7604 2.00000 120 -6.7604 2.00000 121 -6.7271 2.00000 122 -6.7271 2.00000 123 -6.4851 2.00000 124 -6.4851 2.00000 125 -6.3469 2.00000 126 -6.3469 2.00000 127 -6.2477 2.00000 128 -6.2477 2.00000 129 -6.2131 2.00000 130 -6.2131 2.00000 131 -6.0464 2.00000 132 -6.0464 2.00000 133 -5.3929 2.00000 134 -5.3929 2.00000 135 -5.3236 2.00000 136 -5.3236 2.00000 137 -5.0858 2.00000 138 -5.0858 2.00000 139 -4.8497 2.00000 140 -4.8497 2.00000 141 -4.5449 2.00000 142 -4.5449 2.00000 143 -4.3893 2.00000 144 -4.3893 2.00000 145 -4.3306 2.00000 146 -4.3306 2.00000 147 -3.9979 2.00000 148 -3.9979 2.00000 149 -3.8421 2.00000 150 -3.8421 2.00000 151 -3.7939 2.00000 152 -3.7939 2.00000 153 -3.5230 2.00000 154 -3.5230 2.00000 155 -2.4924 2.00000 156 -2.4924 2.00000 157 -2.2700 2.00000 158 -2.2700 2.00000 159 -2.0182 2.00000 160 -2.0182 2.00000 161 -1.0139 0.00000 162 -1.0139 0.00000 163 0.4318 0.00000 164 0.4318 0.00000 165 1.2715 0.00000 166 1.2715 0.00000 167 1.5983 0.00000 168 1.5983 0.00000 169 1.9878 0.00000 170 1.9878 0.00000 171 2.2158 0.00000 172 2.2158 0.00000 173 2.5242 0.00000 174 2.5242 0.00000 175 2.6588 0.00000 176 2.6588 0.00000 177 2.8972 0.00000 178 2.8972 0.00000 179 2.9832 0.00000 180 2.9832 0.00000 181 3.1050 0.00000 182 3.1050 0.00000 183 3.2252 0.00000 184 3.2252 0.00000 185 3.4876 0.00000 186 3.4876 0.00000 187 3.5760 0.00000 188 3.5760 0.00000 189 3.6792 0.00000 190 3.6792 0.00000 191 3.9009 0.00000 192 3.9009 0.00000 193 4.2772 0.00000 194 4.2772 0.00000 195 4.3779 0.00000 196 4.3779 0.00000 197 4.4924 0.00000 198 4.4924 0.00000 199 4.6181 0.00000 200 4.6181 0.00000 201 4.8406 0.00000 202 4.8406 0.00000 203 4.9232 0.00000 204 4.9232 0.00000 205 5.0077 0.00000 206 5.0077 0.00000 207 5.2181 0.00000 208 5.2181 0.00000 209 5.2798 0.00000 210 5.2798 0.00000 211 5.4610 0.00000 212 5.4610 0.00000 213 5.5105 0.00000 214 5.5105 0.00000 215 5.6063 0.00000 216 5.6063 0.00000 217 5.7472 0.00000 218 5.7472 0.00000 219 5.8933 0.00000 220 5.8933 0.00000 221 5.9391 0.00000 222 5.9391 0.00000 223 6.0324 0.00000 224 6.0324 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5547 2.00000 2 -28.5545 2.00000 3 -26.3254 2.00000 4 -26.3231 2.00000 5 -25.6969 2.00000 6 -25.6836 2.00000 7 -25.6082 2.00000 8 -25.5973 2.00000 9 -25.2514 2.00000 10 -25.2382 2.00000 11 -25.1407 2.00000 12 -25.1395 2.00000 13 -24.7113 2.00000 14 -24.7060 2.00000 15 -24.5210 2.00000 16 -24.5191 2.00000 17 -24.4754 2.00000 18 -24.4598 2.00000 19 -24.2350 2.00000 20 -24.2335 2.00000 21 -24.1095 2.00000 22 -24.1093 2.00000 23 -23.3541 2.00000 24 -23.3424 2.00000 25 -23.2489 2.00000 26 -23.2484 2.00000 27 -22.1972 2.00000 28 -22.1950 2.00000 29 -21.9037 2.00000 30 -21.8899 2.00000 31 -21.6415 2.00000 32 -21.6096 2.00000 33 -21.3178 2.00000 34 -21.2672 2.00000 35 -20.4487 2.00000 36 -20.4114 2.00000 37 -20.3669 2.00000 38 -20.3630 2.00000 39 -20.1574 2.00000 40 -20.1121 2.00000 41 -14.7768 2.00000 42 -14.7527 2.00000 43 -14.1669 2.00000 44 -14.1545 2.00000 45 -13.7755 2.00000 46 -13.7660 2.00000 47 -13.4397 2.00000 48 -13.4114 2.00000 49 -13.1175 2.00000 50 -13.0840 2.00000 51 -12.8394 2.00000 52 -12.8035 2.00000 53 -12.5785 2.00000 54 -12.5708 2.00000 55 -11.8829 2.00000 56 -11.8021 2.00000 57 -11.7143 2.00000 58 -11.6898 2.00000 59 -11.4842 2.00000 60 -11.3344 2.00000 61 -11.3324 2.00000 62 -11.1808 2.00000 63 -11.0403 2.00000 64 -10.9776 2.00000 65 -10.8770 2.00000 66 -10.8532 2.00000 67 -10.8070 2.00000 68 -10.6919 2.00000 69 -10.6209 2.00000 70 -10.4336 2.00000 71 -10.3022 2.00000 72 -10.2378 2.00000 73 -10.1244 2.00000 74 -10.1232 2.00000 75 -10.0739 2.00000 76 -10.0258 2.00000 77 -10.0198 2.00000 78 -9.9852 2.00000 79 -9.7279 2.00000 80 -9.7266 2.00000 81 -9.7106 2.00000 82 -9.6941 2.00000 83 -9.5597 2.00000 84 -9.5469 2.00000 85 -9.1014 2.00000 86 -9.0579 2.00000 87 -8.7692 2.00000 88 -8.7632 2.00000 89 -8.6430 2.00000 90 -8.5758 2.00000 91 -8.3946 2.00000 92 -8.3652 2.00000 93 -8.3239 2.00000 94 -8.3083 2.00000 95 -8.2349 2.00000 96 -8.2084 2.00000 97 -8.1498 2.00000 98 -8.1495 2.00000 99 -8.1315 2.00000 100 -8.0909 2.00000 101 -8.0185 2.00000 102 -8.0017 2.00000 103 -7.9061 2.00000 104 -7.8796 2.00000 105 -7.7996 2.00000 106 -7.7959 2.00000 107 -7.7021 2.00000 108 -7.6856 2.00000 109 -7.6663 2.00000 110 -7.6087 2.00000 111 -7.6000 2.00000 112 -7.5285 2.00000 113 -7.5106 2.00000 114 -7.4682 2.00000 115 -7.2350 2.00000 116 -7.0842 2.00000 117 -7.0162 2.00000 118 -6.7982 2.00000 119 -6.7978 2.00000 120 -6.7495 2.00000 121 -6.7380 2.00000 122 -6.6837 2.00000 123 -6.5062 2.00000 124 -6.4152 2.00000 125 -6.4004 2.00000 126 -6.3316 2.00000 127 -6.3270 2.00000 128 -6.2625 2.00000 129 -6.2175 2.00000 130 -6.2151 2.00000 131 -6.1108 2.00000 132 -6.1070 2.00000 133 -5.4976 2.00000 134 -5.4062 2.00000 135 -5.3379 2.00000 136 -5.2614 2.00000 137 -5.0692 2.00000 138 -5.0401 2.00000 139 -4.9036 2.00000 140 -4.8614 2.00000 141 -4.5858 2.00000 142 -4.4940 2.00000 143 -4.4620 2.00000 144 -4.3895 2.00000 145 -4.3155 2.00000 146 -4.3021 2.00000 147 -4.0045 2.00000 148 -3.9985 2.00000 149 -3.8869 2.00000 150 -3.8182 2.00000 151 -3.7886 2.00000 152 -3.7814 2.00000 153 -3.5302 2.00000 154 -3.4927 2.00000 155 -2.5091 2.00000 156 -2.4741 2.00000 157 -2.3062 2.00000 158 -2.2245 2.00000 159 -2.0295 2.00000 160 -2.0067 2.00000 161 -0.7830 0.00000 162 -0.7105 0.00000 163 0.3138 0.00000 164 0.3210 0.00000 165 1.0452 0.00000 166 1.0591 0.00000 167 1.5456 0.00000 168 1.7287 0.00000 169 2.0632 0.00000 170 2.1087 0.00000 171 2.2717 0.00000 172 2.3324 0.00000 173 2.4329 0.00000 174 2.5682 0.00000 175 2.7006 0.00000 176 2.7240 0.00000 177 2.8041 0.00000 178 2.9211 0.00000 179 3.0556 0.00000 180 3.1190 0.00000 181 3.1308 0.00000 182 3.1667 0.00000 183 3.2666 0.00000 184 3.2975 0.00000 185 3.3589 0.00000 186 3.4742 0.00000 187 3.5408 0.00000 188 3.5777 0.00000 189 3.6662 0.00000 190 3.7071 0.00000 191 3.9536 0.00000 192 3.9721 0.00000 193 4.1596 0.00000 194 4.1674 0.00000 195 4.3083 0.00000 196 4.4068 0.00000 197 4.5319 0.00000 198 4.5465 0.00000 199 4.6698 0.00000 200 4.6857 0.00000 201 4.7850 0.00000 202 4.8354 0.00000 203 4.8846 0.00000 204 4.9595 0.00000 205 4.9642 0.00000 206 5.0085 0.00000 207 5.0865 0.00000 208 5.1808 0.00000 209 5.2038 0.00000 210 5.3361 0.00000 211 5.4149 0.00000 212 5.4721 0.00000 213 5.5902 0.00000 214 5.6022 0.00000 215 5.6330 0.00000 216 5.6420 0.00000 217 5.6829 0.00000 218 5.7310 0.00000 219 5.7705 0.00000 220 5.8467 0.00000 221 5.8529 0.00000 222 5.9139 0.00000 223 5.9321 0.00000 224 5.9791 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.022 -0.002 0.005 -0.004 0.008 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288878 Edisp (eV): -5.35617 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79689.53828 80127.34832-86653.55013 -383.55707 366.38723 333.91348 Hartree 84471.70796 84804.40308-78870.41923 -206.87234 174.77816 199.35950 E(xc) -1470.88867 -1470.21249 -1473.73897 -0.90577 1.01369 0.89296 Local ************************161160.95444 558.30843 -502.18250 -507.14983 n-local -843.31294 -834.87322 -857.41064 -2.34594 0.56773 0.94202 augment 207.65590 208.37081 219.81144 2.05000 -2.55190 -1.57258 Kinetic 6077.59414 6073.55165 6264.84458 33.70190 -37.71949 -26.78391 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80705 -6.67109 -5.93192 0.11991 -0.07399 -0.01354 ------------------------------------------------------------------------------------- Total 3.84376 0.89278 -2.70176 0.49913 0.21893 -0.41189 in kB 3.31794 0.77065 -2.33217 0.43085 0.18898 -0.35555 external pressure = 0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.380E+01 0.395E+00 0.147E+03 -.301E+01 -.706E-01 -.148E+03 -.781E+00 -.330E+00 0.139E+01 -.191E-04 -.606E-04 -.170E-02 0.380E+01 0.395E+00 0.147E+03 -.301E+01 -.706E-01 -.148E+03 -.781E+00 -.330E+00 0.139E+01 -.191E-04 -.606E-04 -.170E-02 -.171E+01 0.998E+00 -.283E+03 0.151E+01 -.163E+01 0.282E+03 0.220E+00 0.631E+00 0.107E+01 -.246E-03 -.688E-04 0.217E-03 -.171E+01 0.998E+00 -.283E+03 0.151E+01 -.163E+01 0.282E+03 0.220E+00 0.631E+00 0.107E+01 -.246E-03 -.688E-04 0.217E-03 -.623E+01 -.519E+01 -.293E+03 0.512E+01 0.675E+01 0.287E+03 0.108E+01 -.154E+01 0.593E+01 0.938E-03 0.148E-03 0.323E-02 0.363E+01 0.376E+01 0.995E+03 -.476E+01 -.664E+01 -.100E+04 0.111E+01 0.289E+01 0.587E+01 -.337E-03 0.555E-03 -.655E-02 -.623E+01 -.519E+01 -.293E+03 0.512E+01 0.675E+01 0.287E+03 0.108E+01 -.154E+01 0.593E+01 0.938E-03 0.148E-03 0.323E-02 0.363E+01 0.376E+01 0.995E+03 -.476E+01 -.664E+01 -.100E+04 0.111E+01 0.289E+01 0.587E+01 -.337E-03 0.555E-03 -.655E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.137E+03 0.182E+03 -.358E+02 0.223E+02 0.920E+01 -.940E-03 0.107E-02 0.444E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.202E+02 -.762E-03 0.990E-03 -.743E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.137E+03 0.182E+03 -.358E+02 0.223E+02 0.920E+01 -.940E-03 0.107E-02 0.444E-02 0.211E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.202E+02 -.762E-03 0.990E-03 -.743E-02 -.720E+01 -.851E+02 -.872E+03 0.822E+01 0.954E+02 0.902E+03 -.102E+01 -.103E+02 -.305E+02 0.476E-03 -.135E-02 0.123E-02 -.198E+02 0.236E+03 0.125E+04 0.238E+02 -.279E+03 -.128E+04 -.395E+01 0.425E+02 0.322E+02 0.354E-02 -.224E-02 -.294E-02 -.720E+01 -.851E+02 -.872E+03 0.822E+01 0.954E+02 0.902E+03 -.102E+01 -.103E+02 -.305E+02 0.476E-03 -.135E-02 0.123E-02 -.198E+02 0.236E+03 0.125E+04 0.238E+02 -.279E+03 -.128E+04 -.395E+01 0.425E+02 0.322E+02 0.354E-02 -.224E-02 -.294E-02 -.218E+01 -.208E+03 0.229E+02 0.224E+01 0.250E+03 -.527E+02 -.535E-01 -.416E+02 0.298E+02 0.126E-02 -.949E-03 0.258E-02 0.642E+02 0.999E+02 0.476E+03 -.697E+02 -.113E+03 -.447E+03 0.553E+01 0.134E+02 -.297E+02 -.615E-03 -.190E-03 -.487E-02 -.218E+01 -.208E+03 0.229E+02 0.224E+01 0.250E+03 -.527E+02 -.535E-01 -.416E+02 0.298E+02 0.126E-02 -.949E-03 0.258E-02 0.642E+02 0.999E+02 0.476E+03 -.697E+02 -.113E+03 -.447E+03 0.553E+01 0.134E+02 -.297E+02 -.615E-03 -.190E-03 -.487E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.956E+01 -.789E-03 -.550E-03 0.252E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.466E-03 -.489E-03 -.648E-02 0.176E+03 0.140E+03 -.219E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.956E+01 -.789E-03 -.550E-03 0.252E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.466E-03 -.489E-03 -.648E-02 -.104E+02 -.168E+02 0.200E+03 -.236E+01 0.102E+02 -.236E+03 0.127E+02 0.654E+01 0.358E+02 0.251E-02 -.112E-02 -.195E-02 0.212E+02 0.281E+02 0.605E+03 -.125E+02 -.394E+02 -.578E+03 -.871E+01 0.113E+02 -.272E+02 0.256E-02 -.781E-03 -.596E-02 -.104E+02 -.168E+02 0.200E+03 -.236E+01 0.102E+02 -.236E+03 0.127E+02 0.654E+01 0.358E+02 0.251E-02 -.112E-02 -.195E-02 0.212E+02 0.281E+02 0.605E+03 -.125E+02 -.394E+02 -.578E+03 -.871E+01 0.113E+02 -.272E+02 0.256E-02 -.781E-03 -.596E-02 -.329E+02 0.421E+02 0.946E+02 0.675E+02 -.551E+02 -.738E+02 -.346E+02 0.129E+02 -.208E+02 -.122E-02 -.189E-02 -.225E-02 0.478E+02 -.546E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.895E+01 -.928E+01 0.228E-02 0.119E-02 -.718E-02 -.329E+02 0.421E+02 0.946E+02 0.675E+02 -.551E+02 -.738E+02 -.346E+02 0.129E+02 -.208E+02 -.122E-02 -.189E-02 -.225E-02 0.478E+02 -.546E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.895E+01 -.928E+01 0.228E-02 0.119E-02 -.718E-02 0.536E+02 -.296E+02 0.179E+03 -.753E+02 0.404E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.429E-02 0.720E-03 -.219E-02 -.556E+02 -.125E+02 0.510E+03 0.411E+02 -.453E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.388E-02 0.424E-03 -.232E-02 0.536E+02 -.296E+02 0.179E+03 -.753E+02 0.404E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.429E-02 0.720E-03 -.219E-02 -.556E+02 -.125E+02 0.510E+03 0.411E+02 -.453E+00 -.483E+03 0.145E+02 0.130E+02 -.263E+02 0.388E-02 0.424E-03 -.232E-02 0.884E+00 -.450E+01 -.771E+03 -.185E+02 0.647E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.280E-02 0.340E-02 0.146E-02 0.371E+02 0.183E+01 -.109E+04 -.574E+02 0.143E+02 0.112E+04 0.204E+02 -.161E+02 -.290E+02 -.304E-02 -.446E-02 -.212E-02 0.884E+00 -.450E+01 -.771E+03 -.185E+02 0.647E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.280E-02 0.340E-02 0.146E-02 0.371E+02 0.183E+01 -.109E+04 -.574E+02 0.143E+02 0.112E+04 0.204E+02 -.161E+02 -.290E+02 -.304E-02 -.446E-02 -.212E-02 0.141E+01 -.721E-01 -.774E+03 0.156E+02 0.287E+01 0.800E+03 -.170E+02 -.282E+01 -.267E+02 -.184E-02 -.531E-03 0.715E-03 -.347E+02 0.921E+01 -.109E+04 0.562E+02 0.871E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.405E-02 0.183E-02 -.194E-03 0.141E+01 -.721E-01 -.774E+03 0.156E+02 0.287E+01 0.800E+03 -.170E+02 -.282E+01 -.267E+02 -.184E-02 -.531E-03 0.715E-03 -.347E+02 0.921E+01 -.109E+04 0.562E+02 0.871E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.405E-02 0.183E-02 -.194E-03 -.411E+02 -.173E+02 -.111E+04 0.733E+02 0.129E+02 0.109E+04 -.321E+02 0.442E+01 0.268E+02 -.701E-02 0.633E-02 -.446E-02 0.386E+01 -.689E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.129E-02 -.653E-06 0.399E-02 -.411E+02 -.173E+02 -.111E+04 0.733E+02 0.129E+02 0.109E+04 -.321E+02 0.442E+01 0.268E+02 -.701E-02 0.633E-02 -.446E-02 0.386E+01 -.689E+01 -.399E+03 -.248E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.129E-02 -.653E-06 0.399E-02 0.127E+02 -.537E+02 -.234E+02 -.148E+02 0.601E+02 0.283E+02 0.214E+01 -.637E+01 -.494E+01 0.612E-04 0.121E-03 0.840E-04 0.200E+01 0.123E+02 0.173E+03 -.228E+00 -.152E+02 -.178E+03 -.178E+01 0.286E+01 0.435E+01 0.967E-04 -.232E-03 -.150E-02 0.127E+02 -.537E+02 -.234E+02 -.148E+02 0.601E+02 0.283E+02 0.214E+01 -.637E+01 -.494E+01 0.612E-04 0.121E-03 0.840E-04 0.200E+01 0.123E+02 0.173E+03 -.228E+00 -.152E+02 -.178E+03 -.178E+01 0.286E+01 0.435E+01 0.967E-04 -.232E-03 -.150E-02 -.485E+02 0.283E+02 -.695E+01 0.546E+02 -.325E+02 0.105E+02 -.607E+01 0.427E+01 -.357E+01 0.568E-04 0.867E-05 -.141E-03 0.417E+02 -.243E+02 0.142E+03 -.472E+02 0.294E+02 -.145E+03 0.540E+01 -.509E+01 0.264E+01 -.170E-03 0.105E-03 -.123E-02 -.485E+02 0.283E+02 -.695E+01 0.546E+02 -.325E+02 0.105E+02 -.607E+01 0.427E+01 -.357E+01 0.568E-04 0.867E-05 -.141E-03 0.417E+02 -.243E+02 0.142E+03 -.472E+02 0.294E+02 -.145E+03 0.540E+01 -.509E+01 0.264E+01 -.170E-03 0.105E-03 -.123E-02 0.567E+02 0.474E+02 0.652E+02 -.626E+02 -.520E+02 -.688E+02 0.591E+01 0.462E+01 0.363E+01 0.159E-03 0.177E-04 -.361E-03 -.360E+02 -.232E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.576E+00 0.187E-04 0.829E-04 -.113E-02 0.567E+02 0.474E+02 0.652E+02 -.626E+02 -.520E+02 -.688E+02 0.591E+01 0.462E+01 0.363E+01 0.159E-03 0.177E-04 -.361E-03 -.360E+02 -.232E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.623E+01 -.377E+01 -.576E+00 0.187E-04 0.829E-04 -.113E-02 0.254E+02 -.610E+02 0.192E+02 -.282E+02 0.687E+02 -.194E+02 0.277E+01 -.762E+01 0.240E+00 -.587E-04 -.118E-03 -.265E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.813E+00 0.570E+01 0.459E+01 -.198E-04 -.496E-04 -.129E-02 0.254E+02 -.610E+02 0.192E+02 -.282E+02 0.687E+02 -.194E+02 0.277E+01 -.762E+01 0.240E+00 -.587E-04 -.118E-03 -.265E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.306E+02 -.196E+03 -.813E+00 0.570E+01 0.459E+01 -.198E-04 -.496E-04 -.129E-02 -.698E+02 -.156E+02 0.695E+02 0.773E+02 0.164E+02 -.721E+02 -.750E+01 -.830E+00 0.262E+01 -.422E-03 0.248E-04 -.559E-03 -.755E+00 -.319E+01 0.159E+03 -.235E+01 0.373E+01 -.163E+03 0.314E+01 -.533E+00 0.452E+01 0.468E-04 0.497E-04 -.108E-02 -.698E+02 -.156E+02 0.695E+02 0.773E+02 0.164E+02 -.721E+02 -.750E+01 -.830E+00 0.262E+01 -.422E-03 0.248E-04 -.559E-03 -.755E+00 -.319E+01 0.159E+03 -.235E+01 0.373E+01 -.163E+03 0.314E+01 -.533E+00 0.452E+01 0.468E-04 0.497E-04 -.108E-02 0.285E+02 0.268E+02 0.811E+02 -.305E+02 -.306E+02 -.848E+02 0.207E+01 0.384E+01 0.369E+01 0.122E-04 0.869E-04 -.819E-03 -.608E+02 -.336E+02 0.113E+03 0.677E+02 0.374E+02 -.115E+03 -.689E+01 -.380E+01 0.165E+01 -.226E-03 -.152E-03 -.875E-03 0.285E+02 0.268E+02 0.811E+02 -.305E+02 -.306E+02 -.848E+02 0.207E+01 0.384E+01 0.369E+01 0.122E-04 0.869E-04 -.819E-03 -.608E+02 -.336E+02 0.113E+03 0.677E+02 0.374E+02 -.115E+03 -.689E+01 -.380E+01 0.165E+01 -.226E-03 -.152E-03 -.875E-03 0.224E+01 -.203E+02 -.424E+02 -.336E+01 0.246E+02 0.367E+02 0.113E+01 -.424E+01 0.568E+01 -.399E-04 0.242E-04 0.745E-03 0.181E+02 0.614E+02 -.145E+03 -.185E+02 -.685E+02 0.142E+03 0.446E+00 0.711E+01 0.274E+01 -.753E-04 -.160E-03 0.143E-03 0.224E+01 -.203E+02 -.424E+02 -.336E+01 0.246E+02 0.367E+02 0.113E+01 -.424E+01 0.568E+01 -.399E-04 0.242E-04 0.745E-03 0.181E+02 0.614E+02 -.145E+03 -.185E+02 -.685E+02 0.142E+03 0.446E+00 0.711E+01 0.274E+01 -.753E-04 -.160E-03 0.143E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.616E+01 0.404E+01 0.136E+01 0.103E-04 0.146E-03 0.335E-03 -.498E+02 -.201E+02 -.149E+03 0.561E+02 0.226E+02 0.146E+03 -.628E+01 -.245E+01 0.311E+01 0.262E-03 -.164E-03 -.141E-04 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.616E+01 0.404E+01 0.136E+01 0.103E-04 0.146E-03 0.335E-03 -.498E+02 -.201E+02 -.149E+03 0.561E+02 0.226E+02 0.146E+03 -.628E+01 -.245E+01 0.311E+01 0.262E-03 -.164E-03 -.141E-04 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.198E+02 0.105E+03 0.604E+01 0.407E+01 0.140E+01 -.360E-04 -.108E-03 0.466E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.227E+01 0.321E+01 0.221E-03 -.610E-04 0.262E-03 0.477E+02 0.158E+02 -.106E+03 -.538E+02 -.198E+02 0.105E+03 0.604E+01 0.407E+01 0.140E+01 -.360E-04 -.108E-03 0.466E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.227E+01 0.321E+01 0.221E-03 -.610E-04 0.262E-03 -.293E+01 -.146E+02 -.445E+02 0.405E+01 0.184E+02 0.390E+02 -.114E+01 -.385E+01 0.540E+01 -.223E-04 0.216E-04 0.477E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.175E+00 0.750E+01 0.202E+01 -.137E-03 0.121E-03 -.137E-04 -.293E+01 -.146E+02 -.445E+02 0.405E+01 0.184E+02 0.390E+02 -.114E+01 -.385E+01 0.540E+01 -.223E-04 0.216E-04 0.477E-03 -.142E+02 0.662E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.175E+00 0.750E+01 0.202E+01 -.137E-03 0.121E-03 -.137E-04 0.461E+02 -.672E+02 -.197E+03 -.509E+02 0.741E+02 0.198E+03 0.482E+01 -.686E+01 -.551E+00 -.185E-03 -.385E-04 -.454E-03 0.390E+02 0.104E+02 -.315E+01 -.457E+02 -.119E+02 -.988E+00 0.667E+01 0.150E+01 0.411E+01 0.231E-04 -.218E-05 0.613E-03 0.461E+02 -.672E+02 -.197E+03 -.509E+02 0.741E+02 0.198E+03 0.482E+01 -.686E+01 -.551E+00 -.185E-03 -.385E-04 -.454E-03 0.390E+02 0.104E+02 -.315E+01 -.457E+02 -.119E+02 -.988E+00 0.667E+01 0.150E+01 0.411E+01 0.231E-04 -.218E-05 0.613E-03 0.161E+02 0.482E+02 -.249E+03 -.177E+02 -.534E+02 0.256E+03 0.163E+01 0.521E+01 -.646E+01 -.214E-03 -.229E-03 -.207E-03 -.334E+02 0.204E+02 -.505E+01 0.397E+02 -.230E+02 0.104E+01 -.632E+01 0.255E+01 0.399E+01 -.119E-03 -.137E-04 0.572E-03 0.161E+02 0.482E+02 -.249E+03 -.177E+02 -.534E+02 0.256E+03 0.163E+01 0.521E+01 -.646E+01 -.214E-03 -.229E-03 -.207E-03 -.334E+02 0.204E+02 -.505E+01 0.397E+02 -.230E+02 0.104E+01 -.632E+01 0.255E+01 0.399E+01 -.119E-03 -.137E-04 0.572E-03 ----------------------------------------------------------------------------------------------- 0.835E+01 0.211E+02 0.158E+03 0.142E-12 0.913E-12 -.427E-11 -.833E+01 -.211E+02 -.158E+03 -.705E-02 0.290E-02 -.889E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12897 -0.16898 15.15427 0.019446 0.003717 0.000874 3.47627 4.78132 15.15427 0.019446 0.003717 0.000874 6.87168 9.14541 21.21930 0.006045 -0.004509 -0.006436 3.26645 4.19512 21.21930 0.006045 -0.004509 -0.006436 3.20447 8.19652 19.00462 -0.023849 0.006387 0.011925 3.94134 1.48928 12.67482 -0.015091 0.010263 0.037275 6.80971 3.24622 19.00462 -0.023849 0.006387 0.011925 0.33611 6.43957 12.67482 -0.015091 0.010263 0.037275 0.83751 2.44340 18.80759 0.017851 -0.000154 -0.005505 6.44980 7.36137 12.31206 -0.012102 -0.002633 -0.006057 4.44275 7.39369 18.80759 0.017851 -0.000154 -0.005505 2.84457 2.41108 12.31206 -0.012102 -0.002633 -0.006057 3.25121 8.71919 20.48836 0.005640 -0.008277 0.002406 4.05417 0.31418 11.84578 0.000350 -0.033884 -0.016416 6.85644 3.76890 20.48836 0.005640 -0.008277 0.002406 0.44894 5.26447 11.84578 0.000350 -0.033884 -0.016416 3.12774 9.36642 18.15939 0.009642 0.009210 -0.009859 3.66956 0.99806 14.14710 -0.004431 0.003981 0.001404 6.73297 4.41613 18.15939 0.009642 0.009210 -0.009859 0.06433 5.94836 14.14710 -0.004431 0.003981 0.001404 2.02985 7.30182 18.89318 -0.016478 -0.010337 -0.001402 5.23437 2.26937 12.75723 0.036103 0.019673 0.006945 5.63509 2.35152 18.89318 -0.016478 -0.010337 -0.001402 1.62914 7.21966 12.75723 0.036103 0.019673 0.006945 1.19306 0.62901 16.57713 -0.014622 0.021515 0.007628 5.52450 8.73980 14.20925 0.010172 -0.005210 -0.002372 4.79830 5.57930 16.57713 -0.014622 0.021515 0.007628 1.91926 3.78951 14.20925 0.010172 -0.005210 -0.002372 1.91362 5.06010 16.65245 0.041983 -0.057696 0.006025 4.95714 4.64317 13.85391 -0.003171 -0.020253 -0.010320 5.51885 0.10981 16.65245 0.041983 -0.057696 0.006025 1.35191 9.59347 13.85391 -0.003171 -0.020253 -0.010320 0.61138 7.73996 15.89615 -0.022751 -0.015049 -0.002347 6.76815 1.87255 14.71990 0.007928 0.012001 -0.025690 4.21661 2.78966 15.89615 -0.022751 -0.015049 -0.002347 3.16292 6.82285 14.71990 0.007928 0.012001 -0.025690 1.20725 0.58848 20.67491 0.015530 -0.054149 0.035310 1.16440 7.85555 21.97415 0.018313 0.047175 0.007703 4.81248 5.53877 20.67491 0.015530 -0.054149 0.035310 4.76963 2.90526 21.97415 0.018313 0.047175 0.007703 1.69024 5.50819 20.70466 0.001067 -0.041459 0.035106 1.76753 2.92900 21.97450 0.012810 0.017710 0.022040 5.29547 0.55789 20.70466 0.001067 -0.041459 0.035106 5.37276 7.87929 21.97450 0.012810 0.017710 0.022040 3.26837 5.18308 23.12067 0.005483 -0.000879 -0.007534 3.25708 3.39449 19.38396 -0.001076 0.006014 -0.004182 6.87361 0.23279 23.12067 0.005483 -0.000879 -0.007534 6.86231 8.34479 19.38396 -0.001076 0.006014 -0.004182 0.95545 1.36344 17.17042 0.010298 -0.009608 -0.006124 5.87185 8.19593 13.38313 -0.001787 -0.005091 -0.001532 4.56068 6.31373 17.17042 0.010298 -0.009608 -0.006124 2.26661 3.24564 13.38313 -0.001787 -0.005091 -0.001532 1.90913 0.13456 17.02185 0.008998 -0.010346 0.009049 4.85311 9.38181 13.87031 -0.002284 -0.004775 -0.017047 5.51436 5.08485 17.02185 0.008998 -0.010346 0.009049 1.24788 4.43151 13.87031 -0.002284 -0.004775 -0.017047 1.20902 4.53455 16.22664 -0.022393 -0.001395 -0.014753 5.81698 5.14757 13.92653 0.009529 0.009524 0.005435 4.81426 9.48485 16.22664 -0.022393 -0.001395 -0.014753 2.21174 0.19727 13.92653 0.009529 0.009524 0.005435 1.56326 5.97778 16.61214 -0.027187 0.061492 -0.002424 5.08250 3.86252 13.24110 -0.003990 0.002293 0.007140 5.16849 1.02749 16.61214 -0.027187 0.061492 -0.002424 1.47726 8.81281 13.24110 -0.003990 0.002293 0.007140 1.53611 7.83840 15.56914 0.015237 0.013436 -0.003275 6.17369 1.98567 13.86480 0.017746 0.000944 0.019243 5.14134 2.88811 15.56914 0.015237 0.013436 -0.003275 2.56845 6.93597 13.86480 0.017746 0.000944 0.019243 0.26523 7.03760 15.20257 -0.003182 0.013224 0.012348 0.39851 2.33786 14.50786 -0.020404 -0.008671 0.003196 3.87047 2.08730 15.20257 -0.003182 0.013224 0.012348 4.00375 7.28815 14.50786 -0.020404 -0.008671 0.003196 1.05740 1.17985 19.87417 -0.004793 0.025089 -0.028592 1.11483 6.93410 21.60489 0.000222 -0.030025 -0.019256 4.66264 6.13014 19.87417 -0.004793 0.025089 -0.028592 4.72007 1.98381 21.60489 0.000222 -0.030025 -0.019256 2.02393 0.05064 20.48134 -0.006208 0.007827 -0.007111 2.00741 8.17495 21.54183 -0.019357 0.000145 0.007114 5.62917 5.00094 20.48134 -0.006208 0.007827 -0.007111 5.61265 3.22465 21.54183 -0.019357 0.000145 0.007114 0.88067 4.95948 20.50487 -0.010140 0.002693 -0.012189 0.91936 3.21850 21.54199 -0.012467 0.017467 -0.007117 4.48590 0.00918 20.50487 -0.010140 0.002693 -0.012189 4.52460 8.16880 21.54199 -0.012467 0.017467 -0.007117 1.85384 6.09312 19.88892 -0.000556 0.019360 -0.037570 1.78542 1.97628 21.70283 -0.003226 -0.011774 0.000837 5.45907 1.14283 19.88892 -0.000556 0.019360 -0.037570 5.39066 6.92657 21.70283 -0.003226 -0.011774 0.000837 2.69419 5.96577 23.20377 -0.013435 0.008639 0.007016 2.43745 3.20122 18.87210 0.002502 -0.002712 0.002829 6.29942 1.01548 23.20377 -0.013435 0.008639 0.007016 6.04269 8.15152 18.87210 0.002502 -0.002712 0.002829 -0.54708 -0.34939 23.87093 -0.014676 0.001948 -0.001439 0.43783 8.02140 18.88104 0.006760 -0.002839 0.007698 3.05816 4.60090 23.87093 -0.014676 0.001948 -0.001439 4.04307 3.07111 18.88104 0.006760 -0.002839 0.007698 ----------------------------------------------------------------------------------- total drift: 0.004032 -0.002178 0.005834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8262944122 eV energy without entropy= -504.8262944122 energy(sigma->0) = -504.82629441 d Force = 0.2914503E-03[-0.100E-04, 0.593E-03] d Energy = 0.2898361E-03 0.161E-05 d Force =-0.1661702E+02[-0.166E+02,-0.166E+02] d Ewald =-0.1661702E+02 0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3214106E-03 (-0.3039012E-01) number of electron 319.9999982 magnetization augmentation part 24.2882074 magnetization free energy = -0.499469800451E+03 energy without entropy= -0.499469800451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5937546E-03 (-0.6330909E-03) number of electron 319.9999982 magnetization augmentation part 24.2884698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.499470394206E+03 energy without entropy= -0.499470394206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2547224E-04 (-0.1268964E-04) number of electron 319.9999982 magnetization augmentation part 24.2886251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 0.9653 2.0078 free energy = -0.499470368734E+03 energy without entropy= -0.499470368734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1898850E-05 (-0.1112920E-04) number of electron 319.9999982 magnetization augmentation part 24.2886245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.1551 1.0065 1.0065 free energy = -0.499470370633E+03 energy without entropy= -0.499470370633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 426( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1568798E-05 (-0.2580918E-05) number of electron 319.9999982 magnetization augmentation part 24.2886245 magnetization free energy = -0.499470372201E+03 energy without entropy= -0.499470372201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6583 2 -41.6583 3 -44.6610 4 -44.6610 5-100.1088 6 -96.1101 7-100.1088 8 -96.1101 9 -79.8741 10 -75.7721 11 -79.8741 12 -75.7721 13 -80.2151 14 -75.3940 15 -80.2151 16 -75.3940 17 -79.4466 18 -76.2193 19 -79.4466 20 -76.2193 21 -79.7922 22 -76.0213 23 -79.7922 24 -76.0213 25 -78.5593 26 -77.1610 27 -78.5593 28 -77.1610 29 -78.5457 30 -76.6758 31 -78.5457 32 -76.6758 33 -77.5621 34 -77.3353 35 -77.5621 36 -77.3353 37 -80.8002 38 -80.7437 39 -80.8002 40 -80.7437 41 -80.7514 42 -80.6176 43 -80.7514 44 -80.6176 45 -81.6255 46 -79.9244 47 -81.6255 48 -79.9244 49 -42.5168 50 -39.3975 51 -42.5168 52 -39.3975 53 -42.3129 54 -40.6560 55 -42.3129 56 -40.6560 57 -42.3559 58 -39.9184 59 -42.3559 60 -39.9184 61 -42.1135 62 -39.8295 63 -42.1135 64 -39.8295 65 -41.4066 66 -39.6828 67 -41.4066 68 -39.6828 69 -40.0098 70 -41.0722 71 -40.0098 72 -41.0722 73 -43.7835 74 -44.2071 75 -43.7835 76 -44.2071 77 -44.1627 78 -44.1290 79 -44.1627 80 -44.1290 81 -44.1046 82 -44.1078 83 -44.1046 84 -44.1078 85 -43.5359 86 -44.1056 87 -43.5359 88 -44.1056 89 -45.4342 90 -43.3235 91 -45.4342 92 -43.3235 93 -45.4558 94 -43.2604 95 -45.4558 96 -43.2604 E-fermi : -1.7238 XC(G=0): -4.2174 alpha+bet : -3.1374 Fermi energy: -1.7237883391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5651 2.00000 2 -28.5469 2.00000 3 -26.3289 2.00000 4 -26.3176 2.00000 5 -25.7564 2.00000 6 -25.6589 2.00000 7 -25.5681 2.00000 8 -25.4852 2.00000 9 -25.4579 2.00000 10 -25.2223 2.00000 11 -25.1113 2.00000 12 -25.0604 2.00000 13 -24.6525 2.00000 14 -24.6449 2.00000 15 -24.5332 2.00000 16 -24.5115 2.00000 17 -24.4213 2.00000 18 -24.4014 2.00000 19 -24.3677 2.00000 20 -24.3519 2.00000 21 -24.1729 2.00000 22 -24.0751 2.00000 23 -23.3566 2.00000 24 -23.3296 2.00000 25 -23.2491 2.00000 26 -23.2445 2.00000 27 -22.2004 2.00000 28 -22.1994 2.00000 29 -21.8557 2.00000 30 -21.8511 2.00000 31 -21.7002 2.00000 32 -21.6196 2.00000 33 -21.3517 2.00000 34 -21.2416 2.00000 35 -20.4685 2.00000 36 -20.4011 2.00000 37 -20.3713 2.00000 38 -20.3394 2.00000 39 -20.1749 2.00000 40 -20.1067 2.00000 41 -14.8626 2.00000 42 -14.4756 2.00000 43 -14.1710 2.00000 44 -14.1459 2.00000 45 -13.8921 2.00000 46 -13.7731 2.00000 47 -13.5190 2.00000 48 -13.1812 2.00000 49 -12.9835 2.00000 50 -12.8628 2.00000 51 -12.8597 2.00000 52 -12.8544 2.00000 53 -12.6423 2.00000 54 -12.6138 2.00000 55 -12.0593 2.00000 56 -11.8741 2.00000 57 -11.8265 2.00000 58 -11.6841 2.00000 59 -11.6385 2.00000 60 -11.3271 2.00000 61 -11.2986 2.00000 62 -11.2476 2.00000 63 -11.1089 2.00000 64 -10.9812 2.00000 65 -10.8560 2.00000 66 -10.7642 2.00000 67 -10.7603 2.00000 68 -10.7087 2.00000 69 -10.6078 2.00000 70 -10.5305 2.00000 71 -10.4069 2.00000 72 -10.3083 2.00000 73 -10.2171 2.00000 74 -10.0854 2.00000 75 -10.0540 2.00000 76 -10.0531 2.00000 77 -10.0222 2.00000 78 -9.7931 2.00000 79 -9.7707 2.00000 80 -9.7461 2.00000 81 -9.7440 2.00000 82 -9.6557 2.00000 83 -9.6263 2.00000 84 -9.5119 2.00000 85 -9.1874 2.00000 86 -8.8985 2.00000 87 -8.7868 2.00000 88 -8.6892 2.00000 89 -8.5477 2.00000 90 -8.5059 2.00000 91 -8.4852 2.00000 92 -8.3864 2.00000 93 -8.3830 2.00000 94 -8.3221 2.00000 95 -8.2525 2.00000 96 -8.2513 2.00000 97 -8.1438 2.00000 98 -8.1112 2.00000 99 -8.0140 2.00000 100 -7.9927 2.00000 101 -7.9449 2.00000 102 -7.9359 2.00000 103 -7.9246 2.00000 104 -7.9152 2.00000 105 -7.8667 2.00000 106 -7.8516 2.00000 107 -7.7843 2.00000 108 -7.7741 2.00000 109 -7.7486 2.00000 110 -7.5678 2.00000 111 -7.5656 2.00000 112 -7.5324 2.00000 113 -7.5083 2.00000 114 -7.3566 2.00000 115 -7.2119 2.00000 116 -6.9930 2.00000 117 -6.8571 2.00000 118 -6.8227 2.00000 119 -6.8216 2.00000 120 -6.7869 2.00000 121 -6.7314 2.00000 122 -6.6980 2.00000 123 -6.5581 2.00000 124 -6.5453 2.00000 125 -6.3740 2.00000 126 -6.3598 2.00000 127 -6.2747 2.00000 128 -6.2655 2.00000 129 -6.2154 2.00000 130 -6.1154 2.00000 131 -6.0706 2.00000 132 -6.0105 2.00000 133 -5.4339 2.00000 134 -5.3932 2.00000 135 -5.3764 2.00000 136 -5.2686 2.00000 137 -5.1106 2.00000 138 -5.0457 2.00000 139 -4.9187 2.00000 140 -4.7955 2.00000 141 -4.5682 2.00000 142 -4.5441 2.00000 143 -4.4997 2.00000 144 -4.3368 2.00000 145 -4.3244 2.00000 146 -4.2346 2.00000 147 -3.9971 2.00000 148 -3.9724 2.00000 149 -3.8818 2.00000 150 -3.8692 2.00000 151 -3.7746 2.00000 152 -3.7562 2.00000 153 -3.5842 2.00000 154 -3.4726 2.00000 155 -2.5294 2.00000 156 -2.4763 2.00000 157 -2.3242 2.00000 158 -2.2193 2.00000 159 -2.0266 2.00000 160 -2.0053 2.00000 161 -1.4514 0.00000 162 -0.2050 0.00000 163 0.0372 0.00000 164 0.4461 0.00000 165 1.0281 0.00000 166 1.2690 0.00000 167 1.6485 0.00000 168 1.8434 0.00000 169 1.9544 0.00000 170 1.9943 0.00000 171 2.0485 0.00000 172 2.3304 0.00000 173 2.4632 0.00000 174 2.4678 0.00000 175 2.6550 0.00000 176 2.7740 0.00000 177 2.9023 0.00000 178 2.9177 0.00000 179 2.9452 0.00000 180 3.0000 0.00000 181 3.0286 0.00000 182 3.1931 0.00000 183 3.2608 0.00000 184 3.3174 0.00000 185 3.4443 0.00000 186 3.4779 0.00000 187 3.5317 0.00000 188 3.7184 0.00000 189 3.7528 0.00000 190 3.7784 0.00000 191 3.8503 0.00000 192 3.9527 0.00000 193 4.1133 0.00000 194 4.1289 0.00000 195 4.1630 0.00000 196 4.2113 0.00000 197 4.2544 0.00000 198 4.4757 0.00000 199 4.4910 0.00000 200 4.5530 0.00000 201 4.7509 0.00000 202 5.0521 0.00000 203 5.0608 0.00000 204 5.0842 0.00000 205 5.1439 0.00000 206 5.2066 0.00000 207 5.2186 0.00000 208 5.3137 0.00000 209 5.3220 0.00000 210 5.3737 0.00000 211 5.4495 0.00000 212 5.4912 0.00000 213 5.5309 0.00000 214 5.5616 0.00000 215 5.6283 0.00000 216 5.6666 0.00000 217 5.7250 0.00000 218 5.7845 0.00000 219 5.8002 0.00000 220 5.8271 0.00000 221 5.8425 0.00000 222 5.9334 0.00000 223 6.0032 0.00000 224 6.0369 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5584 2.00000 2 -28.5493 2.00000 3 -26.3256 2.00000 4 -26.3199 2.00000 5 -25.7382 2.00000 6 -25.6921 2.00000 7 -25.5435 2.00000 8 -25.5040 2.00000 9 -25.4094 2.00000 10 -25.2929 2.00000 11 -25.1027 2.00000 12 -25.0782 2.00000 13 -24.7044 2.00000 14 -24.6930 2.00000 15 -24.5270 2.00000 16 -24.5161 2.00000 17 -24.4754 2.00000 18 -24.4602 2.00000 19 -24.2473 2.00000 20 -24.2184 2.00000 21 -24.1524 2.00000 22 -24.0794 2.00000 23 -23.3524 2.00000 24 -23.3391 2.00000 25 -23.2463 2.00000 26 -23.2443 2.00000 27 -22.1967 2.00000 28 -22.1958 2.00000 29 -21.8935 2.00000 30 -21.8917 2.00000 31 -21.6490 2.00000 32 -21.6094 2.00000 33 -21.3146 2.00000 34 -21.2624 2.00000 35 -20.4489 2.00000 36 -20.4108 2.00000 37 -20.3743 2.00000 38 -20.3627 2.00000 39 -20.1536 2.00000 40 -20.1195 2.00000 41 -14.8341 2.00000 42 -14.6601 2.00000 43 -14.1652 2.00000 44 -14.1517 2.00000 45 -13.8980 2.00000 46 -13.8242 2.00000 47 -13.3784 2.00000 48 -13.2909 2.00000 49 -13.1146 2.00000 50 -13.0799 2.00000 51 -12.8217 2.00000 52 -12.7979 2.00000 53 -12.6017 2.00000 54 -12.5427 2.00000 55 -11.9868 2.00000 56 -11.9534 2.00000 57 -11.6286 2.00000 58 -11.5496 2.00000 59 -11.5374 2.00000 60 -11.3005 2.00000 61 -11.2774 2.00000 62 -11.2666 2.00000 63 -11.0474 2.00000 64 -10.9727 2.00000 65 -10.8651 2.00000 66 -10.8329 2.00000 67 -10.7888 2.00000 68 -10.6689 2.00000 69 -10.5730 2.00000 70 -10.5117 2.00000 71 -10.3161 2.00000 72 -10.2691 2.00000 73 -10.1403 2.00000 74 -10.1199 2.00000 75 -10.0802 2.00000 76 -10.0380 2.00000 77 -10.0134 2.00000 78 -9.9952 2.00000 79 -9.7565 2.00000 80 -9.7496 2.00000 81 -9.7281 2.00000 82 -9.6238 2.00000 83 -9.5691 2.00000 84 -9.4739 2.00000 85 -9.1551 2.00000 86 -8.9262 2.00000 87 -8.8407 2.00000 88 -8.7240 2.00000 89 -8.6014 2.00000 90 -8.5652 2.00000 91 -8.3923 2.00000 92 -8.3764 2.00000 93 -8.3361 2.00000 94 -8.3175 2.00000 95 -8.2466 2.00000 96 -8.2097 2.00000 97 -8.1605 2.00000 98 -8.1301 2.00000 99 -8.0887 2.00000 100 -8.0548 2.00000 101 -8.0432 2.00000 102 -8.0013 2.00000 103 -7.9757 2.00000 104 -7.8710 2.00000 105 -7.8587 2.00000 106 -7.8086 2.00000 107 -7.7876 2.00000 108 -7.7259 2.00000 109 -7.6804 2.00000 110 -7.5978 2.00000 111 -7.5515 2.00000 112 -7.5514 2.00000 113 -7.5065 2.00000 114 -7.5060 2.00000 115 -7.1383 2.00000 116 -7.0783 2.00000 117 -6.8628 2.00000 118 -6.8580 2.00000 119 -6.7926 2.00000 120 -6.7465 2.00000 121 -6.7397 2.00000 122 -6.7108 2.00000 123 -6.4676 2.00000 124 -6.4666 2.00000 125 -6.3885 2.00000 126 -6.3682 2.00000 127 -6.3224 2.00000 128 -6.2400 2.00000 129 -6.2136 2.00000 130 -6.2028 2.00000 131 -6.1234 2.00000 132 -6.1026 2.00000 133 -5.4677 2.00000 134 -5.4393 2.00000 135 -5.3503 2.00000 136 -5.2766 2.00000 137 -5.0771 2.00000 138 -5.0420 2.00000 139 -4.8876 2.00000 140 -4.8395 2.00000 141 -4.5643 2.00000 142 -4.5561 2.00000 143 -4.4339 2.00000 144 -4.3665 2.00000 145 -4.3340 2.00000 146 -4.3043 2.00000 147 -4.0114 2.00000 148 -4.0069 2.00000 149 -3.8609 2.00000 150 -3.8382 2.00000 151 -3.7770 2.00000 152 -3.7763 2.00000 153 -3.5470 2.00000 154 -3.4906 2.00000 155 -2.5032 2.00000 156 -2.4783 2.00000 157 -2.2951 2.00000 158 -2.2432 2.00000 159 -2.0277 2.00000 160 -2.0175 2.00000 161 -1.0942 0.00000 162 -0.3739 0.00000 163 0.3759 0.00000 164 0.5860 0.00000 165 0.7328 0.00000 166 1.2723 0.00000 167 1.4581 0.00000 168 1.7073 0.00000 169 1.8715 0.00000 170 1.9230 0.00000 171 2.1833 0.00000 172 2.3594 0.00000 173 2.4669 0.00000 174 2.5058 0.00000 175 2.5880 0.00000 176 2.7152 0.00000 177 2.8716 0.00000 178 2.8743 0.00000 179 3.0511 0.00000 180 3.0902 0.00000 181 3.1149 0.00000 182 3.1657 0.00000 183 3.3187 0.00000 184 3.3690 0.00000 185 3.4191 0.00000 186 3.4821 0.00000 187 3.5302 0.00000 188 3.5710 0.00000 189 3.7850 0.00000 190 3.8652 0.00000 191 3.9656 0.00000 192 3.9931 0.00000 193 4.2343 0.00000 194 4.2869 0.00000 195 4.3504 0.00000 196 4.3778 0.00000 197 4.3786 0.00000 198 4.5038 0.00000 199 4.6205 0.00000 200 4.6405 0.00000 201 4.7578 0.00000 202 4.7880 0.00000 203 4.8869 0.00000 204 5.0161 0.00000 205 5.0486 0.00000 206 5.1020 0.00000 207 5.1492 0.00000 208 5.2528 0.00000 209 5.2719 0.00000 210 5.3666 0.00000 211 5.4114 0.00000 212 5.4214 0.00000 213 5.5800 0.00000 214 5.5900 0.00000 215 5.6666 0.00000 216 5.7087 0.00000 217 5.7436 0.00000 218 5.7642 0.00000 219 5.8143 0.00000 220 5.8274 0.00000 221 5.8892 0.00000 222 5.9159 0.00000 223 6.0149 0.00000 224 6.0484 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5560 2.00000 2 -28.5560 2.00000 3 -26.3231 2.00000 4 -26.3231 2.00000 5 -25.7028 2.00000 6 -25.7028 2.00000 7 -25.5827 2.00000 8 -25.5827 2.00000 9 -25.2593 2.00000 10 -25.2593 2.00000 11 -25.1208 2.00000 12 -25.1208 2.00000 13 -24.6471 2.00000 14 -24.6471 2.00000 15 -24.5224 2.00000 16 -24.5224 2.00000 17 -24.4107 2.00000 18 -24.4107 2.00000 19 -24.3601 2.00000 20 -24.3601 2.00000 21 -24.1202 2.00000 22 -24.1202 2.00000 23 -23.3436 2.00000 24 -23.3436 2.00000 25 -23.2468 2.00000 26 -23.2468 2.00000 27 -22.1999 2.00000 28 -22.1999 2.00000 29 -21.8546 2.00000 30 -21.8546 2.00000 31 -21.6584 2.00000 32 -21.6584 2.00000 33 -21.3003 2.00000 34 -21.3003 2.00000 35 -20.4316 2.00000 36 -20.4316 2.00000 37 -20.3537 2.00000 38 -20.3537 2.00000 39 -20.1419 2.00000 40 -20.1419 2.00000 41 -14.7202 2.00000 42 -14.7202 2.00000 43 -14.1569 2.00000 44 -14.1569 2.00000 45 -13.6643 2.00000 46 -13.6643 2.00000 47 -13.4857 2.00000 48 -13.4857 2.00000 49 -12.9408 2.00000 50 -12.9408 2.00000 51 -12.8288 2.00000 52 -12.8288 2.00000 53 -12.6742 2.00000 54 -12.6742 2.00000 55 -11.9274 2.00000 56 -11.9274 2.00000 57 -11.6994 2.00000 58 -11.6994 2.00000 59 -11.5128 2.00000 60 -11.5128 2.00000 61 -11.2923 2.00000 62 -11.2923 2.00000 63 -11.0126 2.00000 64 -11.0126 2.00000 65 -10.8415 2.00000 66 -10.8415 2.00000 67 -10.7784 2.00000 68 -10.7784 2.00000 69 -10.5755 2.00000 70 -10.5755 2.00000 71 -10.3464 2.00000 72 -10.3464 2.00000 73 -10.1272 2.00000 74 -10.1272 2.00000 75 -10.0592 2.00000 76 -10.0592 2.00000 77 -9.8615 2.00000 78 -9.8615 2.00000 79 -9.7685 2.00000 80 -9.7685 2.00000 81 -9.6964 2.00000 82 -9.6964 2.00000 83 -9.6009 2.00000 84 -9.6009 2.00000 85 -9.0183 2.00000 86 -9.0183 2.00000 87 -8.7211 2.00000 88 -8.7211 2.00000 89 -8.5283 2.00000 90 -8.5283 2.00000 91 -8.4759 2.00000 92 -8.4759 2.00000 93 -8.3346 2.00000 94 -8.3346 2.00000 95 -8.2119 2.00000 96 -8.2119 2.00000 97 -8.1574 2.00000 98 -8.1574 2.00000 99 -8.0421 2.00000 100 -8.0421 2.00000 101 -7.9963 2.00000 102 -7.9963 2.00000 103 -7.8773 2.00000 104 -7.8773 2.00000 105 -7.7970 2.00000 106 -7.7970 2.00000 107 -7.7568 2.00000 108 -7.7568 2.00000 109 -7.6385 2.00000 110 -7.6385 2.00000 111 -7.5325 2.00000 112 -7.5325 2.00000 113 -7.5052 2.00000 114 -7.5052 2.00000 115 -7.1482 2.00000 116 -7.1482 2.00000 117 -6.9043 2.00000 118 -6.9043 2.00000 119 -6.7610 2.00000 120 -6.7610 2.00000 121 -6.7268 2.00000 122 -6.7268 2.00000 123 -6.4846 2.00000 124 -6.4846 2.00000 125 -6.3467 2.00000 126 -6.3467 2.00000 127 -6.2471 2.00000 128 -6.2471 2.00000 129 -6.2127 2.00000 130 -6.2127 2.00000 131 -6.0462 2.00000 132 -6.0462 2.00000 133 -5.3916 2.00000 134 -5.3916 2.00000 135 -5.3221 2.00000 136 -5.3221 2.00000 137 -5.0861 2.00000 138 -5.0861 2.00000 139 -4.8490 2.00000 140 -4.8490 2.00000 141 -4.5445 2.00000 142 -4.5445 2.00000 143 -4.3903 2.00000 144 -4.3903 2.00000 145 -4.3313 2.00000 146 -4.3313 2.00000 147 -3.9992 2.00000 148 -3.9992 2.00000 149 -3.8441 2.00000 150 -3.8441 2.00000 151 -3.7959 2.00000 152 -3.7959 2.00000 153 -3.5228 2.00000 154 -3.5228 2.00000 155 -2.4954 2.00000 156 -2.4954 2.00000 157 -2.2715 2.00000 158 -2.2715 2.00000 159 -2.0206 2.00000 160 -2.0206 2.00000 161 -1.0132 0.00000 162 -1.0132 0.00000 163 0.4322 0.00000 164 0.4322 0.00000 165 1.2724 0.00000 166 1.2724 0.00000 167 1.5984 0.00000 168 1.5984 0.00000 169 1.9881 0.00000 170 1.9881 0.00000 171 2.2166 0.00000 172 2.2166 0.00000 173 2.5253 0.00000 174 2.5253 0.00000 175 2.6586 0.00000 176 2.6586 0.00000 177 2.8983 0.00000 178 2.8983 0.00000 179 2.9822 0.00000 180 2.9822 0.00000 181 3.1047 0.00000 182 3.1047 0.00000 183 3.2244 0.00000 184 3.2244 0.00000 185 3.4865 0.00000 186 3.4865 0.00000 187 3.5756 0.00000 188 3.5756 0.00000 189 3.6790 0.00000 190 3.6790 0.00000 191 3.8999 0.00000 192 3.8999 0.00000 193 4.2770 0.00000 194 4.2770 0.00000 195 4.3758 0.00000 196 4.3758 0.00000 197 4.4894 0.00000 198 4.4894 0.00000 199 4.6172 0.00000 200 4.6172 0.00000 201 4.8398 0.00000 202 4.8398 0.00000 203 4.9219 0.00000 204 4.9219 0.00000 205 5.0045 0.00000 206 5.0045 0.00000 207 5.2181 0.00000 208 5.2181 0.00000 209 5.2797 0.00000 210 5.2797 0.00000 211 5.4606 0.00000 212 5.4606 0.00000 213 5.5091 0.00000 214 5.5091 0.00000 215 5.6058 0.00000 216 5.6058 0.00000 217 5.7473 0.00000 218 5.7473 0.00000 219 5.8928 0.00000 220 5.8928 0.00000 221 5.9377 0.00000 222 5.9377 0.00000 223 6.0323 0.00000 224 6.0323 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5539 2.00000 2 -28.5538 2.00000 3 -26.3237 2.00000 4 -26.3214 2.00000 5 -25.6970 2.00000 6 -25.6828 2.00000 7 -25.6087 2.00000 8 -25.5969 2.00000 9 -25.2511 2.00000 10 -25.2391 2.00000 11 -25.1405 2.00000 12 -25.1399 2.00000 13 -24.7109 2.00000 14 -24.7049 2.00000 15 -24.5225 2.00000 16 -24.5206 2.00000 17 -24.4727 2.00000 18 -24.4571 2.00000 19 -24.2353 2.00000 20 -24.2331 2.00000 21 -24.1109 2.00000 22 -24.1106 2.00000 23 -23.3514 2.00000 24 -23.3395 2.00000 25 -23.2460 2.00000 26 -23.2456 2.00000 27 -22.1975 2.00000 28 -22.1952 2.00000 29 -21.9022 2.00000 30 -21.8887 2.00000 31 -21.6392 2.00000 32 -21.6067 2.00000 33 -21.3171 2.00000 34 -21.2663 2.00000 35 -20.4514 2.00000 36 -20.4113 2.00000 37 -20.3706 2.00000 38 -20.3639 2.00000 39 -20.1589 2.00000 40 -20.1137 2.00000 41 -14.7773 2.00000 42 -14.7532 2.00000 43 -14.1632 2.00000 44 -14.1507 2.00000 45 -13.7742 2.00000 46 -13.7661 2.00000 47 -13.4406 2.00000 48 -13.4105 2.00000 49 -13.1182 2.00000 50 -13.0843 2.00000 51 -12.8403 2.00000 52 -12.8045 2.00000 53 -12.5794 2.00000 54 -12.5713 2.00000 55 -11.8829 2.00000 56 -11.8012 2.00000 57 -11.7130 2.00000 58 -11.6891 2.00000 59 -11.4840 2.00000 60 -11.3332 2.00000 61 -11.3315 2.00000 62 -11.1797 2.00000 63 -11.0369 2.00000 64 -10.9734 2.00000 65 -10.8777 2.00000 66 -10.8507 2.00000 67 -10.8068 2.00000 68 -10.6914 2.00000 69 -10.6207 2.00000 70 -10.4333 2.00000 71 -10.3021 2.00000 72 -10.2378 2.00000 73 -10.1241 2.00000 74 -10.1230 2.00000 75 -10.0736 2.00000 76 -10.0253 2.00000 77 -10.0204 2.00000 78 -9.9849 2.00000 79 -9.7264 2.00000 80 -9.7256 2.00000 81 -9.7083 2.00000 82 -9.6912 2.00000 83 -9.5618 2.00000 84 -9.5479 2.00000 85 -9.1019 2.00000 86 -9.0595 2.00000 87 -8.7696 2.00000 88 -8.7630 2.00000 89 -8.6430 2.00000 90 -8.5757 2.00000 91 -8.3939 2.00000 92 -8.3643 2.00000 93 -8.3237 2.00000 94 -8.3078 2.00000 95 -8.2354 2.00000 96 -8.2083 2.00000 97 -8.1503 2.00000 98 -8.1501 2.00000 99 -8.1309 2.00000 100 -8.0908 2.00000 101 -8.0179 2.00000 102 -8.0011 2.00000 103 -7.9064 2.00000 104 -7.8788 2.00000 105 -7.8001 2.00000 106 -7.7965 2.00000 107 -7.7022 2.00000 108 -7.6852 2.00000 109 -7.6687 2.00000 110 -7.6099 2.00000 111 -7.6005 2.00000 112 -7.5299 2.00000 113 -7.5113 2.00000 114 -7.4680 2.00000 115 -7.2358 2.00000 116 -7.0849 2.00000 117 -7.0156 2.00000 118 -6.7992 2.00000 119 -6.7979 2.00000 120 -6.7493 2.00000 121 -6.7381 2.00000 122 -6.6820 2.00000 123 -6.5063 2.00000 124 -6.4154 2.00000 125 -6.4002 2.00000 126 -6.3311 2.00000 127 -6.3274 2.00000 128 -6.2616 2.00000 129 -6.2163 2.00000 130 -6.2143 2.00000 131 -6.1102 2.00000 132 -6.1068 2.00000 133 -5.4965 2.00000 134 -5.4050 2.00000 135 -5.3365 2.00000 136 -5.2598 2.00000 137 -5.0693 2.00000 138 -5.0405 2.00000 139 -4.9030 2.00000 140 -4.8603 2.00000 141 -4.5851 2.00000 142 -4.4943 2.00000 143 -4.4625 2.00000 144 -4.3907 2.00000 145 -4.3156 2.00000 146 -4.3034 2.00000 147 -4.0059 2.00000 148 -3.9999 2.00000 149 -3.8886 2.00000 150 -3.8206 2.00000 151 -3.7900 2.00000 152 -3.7834 2.00000 153 -3.5302 2.00000 154 -3.4923 2.00000 155 -2.5123 2.00000 156 -2.4769 2.00000 157 -2.3076 2.00000 158 -2.2262 2.00000 159 -2.0320 2.00000 160 -2.0090 2.00000 161 -0.7818 0.00000 162 -0.7100 0.00000 163 0.3148 0.00000 164 0.3211 0.00000 165 1.0458 0.00000 166 1.0588 0.00000 167 1.5465 0.00000 168 1.7287 0.00000 169 2.0634 0.00000 170 2.1087 0.00000 171 2.2717 0.00000 172 2.3345 0.00000 173 2.4344 0.00000 174 2.5670 0.00000 175 2.7021 0.00000 176 2.7236 0.00000 177 2.8042 0.00000 178 2.9215 0.00000 179 3.0549 0.00000 180 3.1201 0.00000 181 3.1286 0.00000 182 3.1665 0.00000 183 3.2662 0.00000 184 3.2971 0.00000 185 3.3593 0.00000 186 3.4737 0.00000 187 3.5404 0.00000 188 3.5782 0.00000 189 3.6661 0.00000 190 3.7065 0.00000 191 3.9526 0.00000 192 3.9712 0.00000 193 4.1589 0.00000 194 4.1669 0.00000 195 4.3077 0.00000 196 4.4069 0.00000 197 4.5312 0.00000 198 4.5454 0.00000 199 4.6687 0.00000 200 4.6848 0.00000 201 4.7850 0.00000 202 4.8334 0.00000 203 4.8788 0.00000 204 4.9584 0.00000 205 4.9608 0.00000 206 5.0066 0.00000 207 5.0871 0.00000 208 5.1789 0.00000 209 5.2025 0.00000 210 5.3337 0.00000 211 5.4157 0.00000 212 5.4715 0.00000 213 5.5858 0.00000 214 5.6001 0.00000 215 5.6312 0.00000 216 5.6409 0.00000 217 5.6784 0.00000 218 5.7278 0.00000 219 5.7698 0.00000 220 5.8461 0.00000 221 5.8505 0.00000 222 5.9130 0.00000 223 5.9296 0.00000 224 5.9765 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.976 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.021 -0.002 0.005 -0.004 0.008 0.016 -0.011 -0.016 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288858 Edisp (eV): -5.35661 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79701.45206 80137.86068-86665.55262 -382.44883 366.00230 334.06332 Hartree 84482.70483 84815.05890-78881.86121 -206.47782 174.53670 199.45041 E(xc) -1470.87005 -1470.19631 -1473.72039 -0.90251 1.01271 0.89366 Local ************************161184.30378 556.99026 -501.56306 -507.35868 n-local -843.26787 -834.84502 -857.36671 -2.33961 0.55194 0.93394 augment 207.63967 208.36554 219.80923 2.03829 -2.55155 -1.57248 Kinetic 6077.36780 6073.52695 6264.81466 33.50612 -37.68443 -26.78813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80663 -6.67150 -5.93182 0.12061 -0.07434 -0.01379 ------------------------------------------------------------------------------------- Total 3.80248 0.78585 -2.76645 0.48650 0.23026 -0.39176 in kB 3.28231 0.67835 -2.38801 0.41995 0.19876 -0.33816 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.377E+01 0.382E+00 0.147E+03 -.298E+01 -.573E-01 -.148E+03 -.775E+00 -.327E+00 0.139E+01 0.311E-04 -.101E-03 -.863E-03 0.377E+01 0.382E+00 0.147E+03 -.298E+01 -.573E-01 -.148E+03 -.775E+00 -.327E+00 0.139E+01 0.311E-04 -.101E-03 -.863E-03 -.173E+01 0.100E+01 -.283E+03 0.153E+01 -.163E+01 0.282E+03 0.219E+00 0.634E+00 0.107E+01 -.154E-03 -.856E-04 -.395E-03 -.173E+01 0.100E+01 -.283E+03 0.153E+01 -.163E+01 0.282E+03 0.219E+00 0.634E+00 0.107E+01 -.154E-03 -.856E-04 -.395E-03 -.603E+01 -.505E+01 -.293E+03 0.494E+01 0.662E+01 0.287E+03 0.107E+01 -.155E+01 0.591E+01 0.635E-03 0.528E-03 0.197E-02 0.358E+01 0.388E+01 0.996E+03 -.470E+01 -.676E+01 -.100E+04 0.112E+01 0.286E+01 0.585E+01 -.107E-02 0.803E-03 -.366E-02 -.603E+01 -.505E+01 -.293E+03 0.494E+01 0.662E+01 0.287E+03 0.107E+01 -.155E+01 0.591E+01 0.635E-03 0.528E-03 0.197E-02 0.358E+01 0.388E+01 0.996E+03 -.470E+01 -.676E+01 -.100E+04 0.112E+01 0.286E+01 0.585E+01 -.107E-02 0.803E-03 -.366E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.137E+03 0.182E+03 -.358E+02 0.223E+02 0.921E+01 0.497E-03 0.533E-03 0.218E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.203E+02 -.199E-02 0.146E-02 -.466E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.137E+03 0.182E+03 -.358E+02 0.223E+02 0.921E+01 0.497E-03 0.533E-03 0.218E-02 0.210E+03 -.141E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.203E+02 -.199E-02 0.146E-02 -.466E-02 -.712E+01 -.851E+02 -.872E+03 0.815E+01 0.954E+02 0.902E+03 -.103E+01 -.103E+02 -.306E+02 0.247E-03 -.388E-03 0.295E-03 -.199E+02 0.236E+03 0.125E+04 0.239E+02 -.279E+03 -.128E+04 -.397E+01 0.425E+02 0.322E+02 0.182E-02 -.330E-02 -.298E-02 -.712E+01 -.851E+02 -.872E+03 0.815E+01 0.954E+02 0.902E+03 -.103E+01 -.103E+02 -.306E+02 0.247E-03 -.388E-03 0.295E-03 -.199E+02 0.236E+03 0.125E+04 0.239E+02 -.279E+03 -.128E+04 -.397E+01 0.425E+02 0.322E+02 0.182E-02 -.330E-02 -.298E-02 -.225E+01 -.208E+03 0.229E+02 0.235E+01 0.249E+03 -.526E+02 -.107E+00 -.416E+02 0.298E+02 0.908E-03 0.289E-03 0.133E-02 0.642E+02 0.999E+02 0.476E+03 -.698E+02 -.113E+03 -.446E+03 0.553E+01 0.135E+02 -.297E+02 -.963E-03 -.546E-04 -.167E-02 -.225E+01 -.208E+03 0.229E+02 0.235E+01 0.249E+03 -.526E+02 -.107E+00 -.416E+02 0.298E+02 0.908E-03 0.289E-03 0.133E-02 0.642E+02 0.999E+02 0.476E+03 -.698E+02 -.113E+03 -.446E+03 0.553E+01 0.135E+02 -.297E+02 -.963E-03 -.546E-04 -.167E-02 0.176E+03 0.140E+03 -.218E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.958E+01 -.121E-02 -.431E-03 0.128E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.158E-02 0.116E-02 -.324E-02 0.176E+03 0.140E+03 -.218E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.958E+01 -.121E-02 -.431E-03 0.128E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.158E-02 0.116E-02 -.324E-02 -.103E+02 -.167E+02 0.200E+03 -.245E+01 0.101E+02 -.236E+03 0.128E+02 0.656E+01 0.358E+02 0.106E-02 0.219E-03 -.442E-03 0.212E+02 0.281E+02 0.605E+03 -.125E+02 -.394E+02 -.578E+03 -.873E+01 0.113E+02 -.272E+02 0.196E-02 -.104E-02 -.311E-02 -.103E+02 -.167E+02 0.200E+03 -.245E+01 0.101E+02 -.236E+03 0.128E+02 0.656E+01 0.358E+02 0.106E-02 0.219E-03 -.442E-03 0.212E+02 0.281E+02 0.605E+03 -.125E+02 -.394E+02 -.578E+03 -.873E+01 0.113E+02 -.272E+02 0.196E-02 -.104E-02 -.311E-02 -.329E+02 0.421E+02 0.947E+02 0.675E+02 -.551E+02 -.738E+02 -.346E+02 0.129E+02 -.208E+02 -.121E-03 -.381E-02 -.102E-02 0.478E+02 -.547E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.898E+01 -.925E+01 0.104E-02 -.102E-03 -.431E-02 -.329E+02 0.421E+02 0.947E+02 0.675E+02 -.551E+02 -.738E+02 -.346E+02 0.129E+02 -.208E+02 -.121E-03 -.381E-02 -.102E-02 0.478E+02 -.547E+02 0.755E+03 -.724E+02 0.636E+02 -.746E+03 0.246E+02 -.898E+01 -.925E+01 0.104E-02 -.102E-03 -.431E-02 0.536E+02 -.297E+02 0.179E+03 -.753E+02 0.405E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.163E-02 0.390E-03 -.789E-03 -.555E+02 -.125E+02 0.510E+03 0.410E+02 -.443E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.285E-02 0.845E-03 -.178E-02 0.536E+02 -.297E+02 0.179E+03 -.753E+02 0.405E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.163E-02 0.390E-03 -.789E-03 -.555E+02 -.125E+02 0.510E+03 0.410E+02 -.443E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.285E-02 0.845E-03 -.178E-02 0.841E+00 -.453E+01 -.771E+03 -.185E+02 0.651E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.522E-03 0.306E-04 0.803E-03 0.371E+02 0.181E+01 -.109E+04 -.575E+02 0.143E+02 0.112E+04 0.203E+02 -.161E+02 -.291E+02 -.782E-03 -.883E-03 -.309E-02 0.841E+00 -.453E+01 -.771E+03 -.185E+02 0.651E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.522E-03 0.306E-04 0.803E-03 0.371E+02 0.181E+01 -.109E+04 -.575E+02 0.143E+02 0.112E+04 0.203E+02 -.161E+02 -.291E+02 -.782E-03 -.883E-03 -.309E-02 0.139E+01 -.166E+00 -.773E+03 0.157E+02 0.295E+01 0.800E+03 -.171E+02 -.280E+01 -.267E+02 -.162E-02 -.174E-02 0.353E-03 -.347E+02 0.927E+01 -.109E+04 0.562E+02 0.865E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.218E-02 0.194E-02 -.141E-02 0.139E+01 -.166E+00 -.773E+03 0.157E+02 0.295E+01 0.800E+03 -.171E+02 -.280E+01 -.267E+02 -.162E-02 -.174E-02 0.353E-03 -.347E+02 0.927E+01 -.109E+04 0.562E+02 0.865E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.218E-02 0.194E-02 -.141E-02 -.413E+02 -.172E+02 -.111E+04 0.736E+02 0.128E+02 0.109E+04 -.322E+02 0.446E+01 0.267E+02 -.481E-02 0.414E-02 -.534E-02 0.386E+01 -.687E+01 -.400E+03 -.247E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.914E-03 -.954E-04 0.190E-02 -.413E+02 -.172E+02 -.111E+04 0.736E+02 0.128E+02 0.109E+04 -.322E+02 0.446E+01 0.267E+02 -.481E-02 0.414E-02 -.534E-02 0.386E+01 -.687E+01 -.400E+03 -.247E+01 0.211E+02 0.425E+03 -.139E+01 -.142E+02 -.255E+02 -.914E-03 -.954E-04 0.190E-02 0.126E+02 -.537E+02 -.234E+02 -.147E+02 0.601E+02 0.284E+02 0.214E+01 -.638E+01 -.494E+01 0.683E-04 0.418E-04 0.669E-04 0.207E+01 0.122E+02 0.173E+03 -.312E+00 -.151E+02 -.177E+03 -.177E+01 0.285E+01 0.433E+01 0.917E-04 -.238E-03 -.916E-03 0.126E+02 -.537E+02 -.234E+02 -.147E+02 0.601E+02 0.284E+02 0.214E+01 -.638E+01 -.494E+01 0.683E-04 0.418E-04 0.669E-04 0.207E+01 0.122E+02 0.173E+03 -.312E+00 -.151E+02 -.177E+03 -.177E+01 0.285E+01 0.433E+01 0.917E-04 -.238E-03 -.916E-03 -.485E+02 0.282E+02 -.690E+01 0.546E+02 -.325E+02 0.105E+02 -.607E+01 0.426E+01 -.356E+01 0.589E-04 0.164E-04 0.743E-06 0.418E+02 -.243E+02 0.142E+03 -.472E+02 0.294E+02 -.145E+03 0.540E+01 -.509E+01 0.265E+01 -.133E-03 0.787E-05 -.604E-03 -.485E+02 0.282E+02 -.690E+01 0.546E+02 -.325E+02 0.105E+02 -.607E+01 0.426E+01 -.356E+01 0.589E-04 0.164E-04 0.743E-06 0.418E+02 -.243E+02 0.142E+03 -.472E+02 0.294E+02 -.145E+03 0.540E+01 -.509E+01 0.265E+01 -.133E-03 0.787E-05 -.604E-03 0.567E+02 0.473E+02 0.653E+02 -.626E+02 -.519E+02 -.690E+02 0.591E+01 0.461E+01 0.364E+01 0.159E-03 -.519E-04 -.951E-04 -.359E+02 -.231E+02 0.112E+03 0.422E+02 0.269E+02 -.112E+03 -.622E+01 -.377E+01 -.582E+00 -.532E-04 0.370E-04 -.597E-03 0.567E+02 0.473E+02 0.653E+02 -.626E+02 -.519E+02 -.690E+02 0.591E+01 0.461E+01 0.364E+01 0.159E-03 -.519E-04 -.951E-04 -.359E+02 -.231E+02 0.112E+03 0.422E+02 0.269E+02 -.112E+03 -.622E+01 -.377E+01 -.582E+00 -.532E-04 0.370E-04 -.597E-03 0.253E+02 -.609E+02 0.191E+02 -.281E+02 0.686E+02 -.193E+02 0.276E+01 -.760E+01 0.233E+00 -.123E-03 -.212E-04 -.742E-04 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.307E+02 -.196E+03 -.811E+00 0.571E+01 0.459E+01 -.917E-04 0.502E-04 -.644E-03 0.253E+02 -.609E+02 0.191E+02 -.281E+02 0.686E+02 -.193E+02 0.276E+01 -.760E+01 0.233E+00 -.123E-03 -.212E-04 -.742E-04 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.307E+02 -.196E+03 -.811E+00 0.571E+01 0.459E+01 -.917E-04 0.502E-04 -.644E-03 -.698E+02 -.156E+02 0.694E+02 0.773E+02 0.164E+02 -.720E+02 -.750E+01 -.830E+00 0.262E+01 -.264E-03 0.778E-04 -.292E-03 -.757E+00 -.320E+01 0.159E+03 -.234E+01 0.374E+01 -.163E+03 0.314E+01 -.534E+00 0.452E+01 0.148E-03 0.747E-04 -.462E-03 -.698E+02 -.156E+02 0.694E+02 0.773E+02 0.164E+02 -.720E+02 -.750E+01 -.830E+00 0.262E+01 -.264E-03 0.778E-04 -.292E-03 -.757E+00 -.320E+01 0.159E+03 -.234E+01 0.374E+01 -.163E+03 0.314E+01 -.534E+00 0.452E+01 0.148E-03 0.747E-04 -.462E-03 0.285E+02 0.267E+02 0.811E+02 -.305E+02 -.306E+02 -.848E+02 0.207E+01 0.384E+01 0.370E+01 -.826E-04 0.132E-03 -.365E-03 -.608E+02 -.336E+02 0.113E+03 0.677E+02 0.374E+02 -.115E+03 -.690E+01 -.380E+01 0.165E+01 -.217E-03 -.133E-03 -.472E-03 0.285E+02 0.267E+02 0.811E+02 -.305E+02 -.306E+02 -.848E+02 0.207E+01 0.384E+01 0.370E+01 -.826E-04 0.132E-03 -.365E-03 -.608E+02 -.336E+02 0.113E+03 0.677E+02 0.374E+02 -.115E+03 -.690E+01 -.380E+01 0.165E+01 -.217E-03 -.133E-03 -.472E-03 0.224E+01 -.203E+02 -.425E+02 -.336E+01 0.246E+02 0.367E+02 0.113E+01 -.424E+01 0.567E+01 0.376E-04 0.757E-05 0.261E-03 0.182E+02 0.614E+02 -.145E+03 -.186E+02 -.685E+02 0.142E+03 0.451E+00 0.711E+01 0.274E+01 -.565E-05 -.112E-03 -.213E-03 0.224E+01 -.203E+02 -.425E+02 -.336E+01 0.246E+02 0.367E+02 0.113E+01 -.424E+01 0.567E+01 0.376E-04 0.757E-05 0.261E-03 0.182E+02 0.614E+02 -.145E+03 -.186E+02 -.685E+02 0.142E+03 0.451E+00 0.711E+01 0.274E+01 -.565E-05 -.112E-03 -.213E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.616E+01 0.404E+01 0.136E+01 0.337E-04 0.271E-04 0.849E-04 -.498E+02 -.201E+02 -.149E+03 0.560E+02 0.226E+02 0.146E+03 -.628E+01 -.245E+01 0.311E+01 0.156E-03 -.215E-04 -.260E-03 -.488E+02 0.146E+02 -.107E+03 0.550E+02 -.187E+02 0.106E+03 -.616E+01 0.404E+01 0.136E+01 0.337E-04 0.271E-04 0.849E-04 -.498E+02 -.201E+02 -.149E+03 0.560E+02 0.226E+02 0.146E+03 -.628E+01 -.245E+01 0.311E+01 0.156E-03 -.215E-04 -.260E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.105E+03 0.604E+01 0.407E+01 0.140E+01 -.874E-04 -.131E-03 0.181E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.227E+01 0.321E+01 0.123E-03 0.561E-04 -.109E-03 0.477E+02 0.157E+02 -.106E+03 -.538E+02 -.198E+02 0.105E+03 0.604E+01 0.407E+01 0.140E+01 -.874E-04 -.131E-03 0.181E-03 0.514E+02 -.171E+02 -.147E+03 -.579E+02 0.194E+02 0.144E+03 0.648E+01 -.227E+01 0.321E+01 0.123E-03 0.561E-04 -.109E-03 -.291E+01 -.145E+02 -.445E+02 0.403E+01 0.184E+02 0.391E+02 -.114E+01 -.384E+01 0.539E+01 -.271E-04 0.277E-04 0.146E-03 -.142E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.750E+01 0.202E+01 -.236E-04 0.105E-03 -.283E-03 -.291E+01 -.145E+02 -.445E+02 0.403E+01 0.184E+02 0.391E+02 -.114E+01 -.384E+01 0.539E+01 -.271E-04 0.277E-04 0.146E-03 -.142E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.750E+01 0.202E+01 -.236E-04 0.105E-03 -.283E-03 0.460E+02 -.673E+02 -.197E+03 -.508E+02 0.741E+02 0.197E+03 0.481E+01 -.686E+01 -.537E+00 -.139E-03 -.533E-04 -.635E-03 0.390E+02 0.104E+02 -.317E+01 -.457E+02 -.119E+02 -.974E+00 0.667E+01 0.150E+01 0.411E+01 0.450E-04 -.313E-04 0.364E-03 0.460E+02 -.673E+02 -.197E+03 -.508E+02 0.741E+02 0.197E+03 0.481E+01 -.686E+01 -.537E+00 -.139E-03 -.533E-04 -.635E-03 0.390E+02 0.104E+02 -.317E+01 -.457E+02 -.119E+02 -.974E+00 0.667E+01 0.150E+01 0.411E+01 0.450E-04 -.313E-04 0.364E-03 0.164E+02 0.482E+02 -.249E+03 -.181E+02 -.533E+02 0.256E+03 0.167E+01 0.520E+01 -.645E+01 -.986E-04 -.219E-03 -.438E-03 -.334E+02 0.204E+02 -.509E+01 0.397E+02 -.230E+02 0.108E+01 -.632E+01 0.255E+01 0.399E+01 -.106E-03 -.302E-05 0.326E-03 0.164E+02 0.482E+02 -.249E+03 -.181E+02 -.533E+02 0.256E+03 0.167E+01 0.520E+01 -.645E+01 -.986E-04 -.219E-03 -.438E-03 -.334E+02 0.204E+02 -.509E+01 0.397E+02 -.230E+02 0.108E+01 -.632E+01 0.255E+01 0.399E+01 -.106E-03 -.302E-05 0.326E-03 ----------------------------------------------------------------------------------------------- 0.868E+01 0.210E+02 0.158E+03 0.100E-11 0.153E-12 0.256E-12 -.867E+01 -.210E+02 -.158E+03 -.522E-02 -.736E-04 -.674E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12836 -0.16950 15.15457 0.022147 0.007073 0.000172 3.47687 4.78080 15.15457 0.022147 0.007073 0.000172 6.87122 9.14517 21.21924 0.003770 -0.000458 -0.005733 3.26599 4.19488 21.21924 0.003770 -0.000458 -0.005733 3.20389 8.19622 19.00465 -0.009954 0.013320 -0.003734 3.94225 1.48917 12.67568 -0.002685 -0.017766 0.027931 6.80913 3.24592 19.00465 -0.009954 0.013320 -0.003734 0.33701 6.43947 12.67568 -0.002685 -0.017766 0.027931 0.83742 2.44352 18.80777 0.009381 -0.005125 -0.002209 6.45084 7.36089 12.31205 -0.018301 0.003505 -0.007265 4.44266 7.39381 18.80777 0.009381 -0.005125 -0.002209 2.84561 2.41059 12.31205 -0.018301 0.003505 -0.007265 3.25054 8.71875 20.48807 0.001268 -0.007378 0.009940 4.05572 0.31333 11.84694 -0.003373 -0.013799 -0.002675 6.85577 3.76845 20.48807 0.001268 -0.007378 0.009940 0.45048 5.26362 11.84694 -0.003373 -0.013799 -0.002675 3.12820 9.36630 18.15928 0.003092 0.001868 -0.004492 3.66981 0.99836 14.14794 -0.004358 0.007539 -0.002361 6.73344 4.41600 18.15928 0.003092 0.001868 -0.004492 0.06457 5.94865 14.14794 -0.004358 0.007539 -0.002361 2.02917 7.30154 18.89271 -0.011056 -0.008089 -0.000519 5.23536 2.26924 12.75797 0.030325 0.017805 0.007605 5.63441 2.35124 18.89271 -0.011056 -0.008089 -0.000519 1.63013 7.21953 12.75797 0.030325 0.017805 0.007605 1.19344 0.62912 16.57727 -0.006022 0.011954 0.007936 5.52561 8.73959 14.20942 0.015470 -0.019685 -0.025597 4.79867 5.57942 16.57727 -0.006022 0.011954 0.007936 1.92038 3.78929 14.20942 0.015470 -0.019685 -0.025597 1.91383 5.05904 16.65221 0.031446 -0.030974 0.005597 4.95777 4.64320 13.85349 -0.005758 -0.005582 0.003771 5.51906 0.10875 16.65221 0.031446 -0.030974 0.005597 1.35254 9.59350 13.85349 -0.005758 -0.005582 0.003771 0.61235 7.73987 15.89669 -0.020685 -0.011363 -0.000823 6.76924 1.87256 14.72067 0.001851 0.011599 -0.030718 4.21758 2.78957 15.89669 -0.020685 -0.011363 -0.000823 3.16400 6.82285 14.72067 0.001851 0.011599 -0.030718 1.20675 0.58841 20.67537 0.010617 -0.045814 0.031100 1.16381 7.85555 21.97367 0.009228 0.035701 0.008751 4.81198 5.53870 20.67537 0.010617 -0.045814 0.031100 4.76905 2.90526 21.97367 0.009228 0.035701 0.008751 1.68957 5.50752 20.70416 -0.002230 -0.030816 0.021568 1.76674 2.92951 21.97481 0.016856 0.017330 0.024508 5.29481 0.55723 20.70416 -0.002230 -0.030816 0.021568 5.37197 7.87981 21.97481 0.016856 0.017330 0.024508 3.26666 5.18423 23.12029 0.002023 0.000564 -0.004959 3.25685 3.39455 19.38403 0.002643 0.004941 -0.004367 6.87189 0.23394 23.12029 0.002023 0.000564 -0.004959 6.86209 8.34485 19.38403 0.002643 0.004941 -0.004367 0.95665 1.36360 17.17059 0.006248 -0.002728 -0.002828 5.87328 8.19497 13.38267 -0.005939 0.003704 0.015539 4.56189 6.31389 17.17059 0.006248 -0.002728 -0.002828 2.26804 3.24468 13.38267 -0.005939 0.003704 0.015539 1.91007 0.13489 17.02162 0.004868 -0.008891 0.005985 4.85430 9.38076 13.86900 -0.001985 -0.003372 -0.015471 5.51530 5.08519 17.02162 0.004868 -0.008891 0.005985 1.24907 4.43047 13.86900 -0.001985 -0.003372 -0.015471 1.20909 4.53474 16.22509 -0.022126 -0.004069 -0.015098 5.81757 5.14795 13.92692 0.004064 0.002038 0.002076 4.81433 9.48503 16.22509 -0.022126 -0.004069 -0.015098 2.21234 0.19766 13.92692 0.004064 0.002038 0.002076 1.56352 5.97740 16.61268 -0.016236 0.038500 -0.000867 5.08287 3.86231 13.24146 0.002589 -0.003425 -0.000183 5.16875 1.02710 16.61268 -0.016236 0.038500 -0.000867 1.47763 8.81260 13.24146 0.002589 -0.003425 -0.000183 1.53727 7.83827 15.57012 0.013409 0.012237 -0.003486 6.17460 1.98583 13.86551 0.020754 -0.000396 0.023835 5.14250 2.88798 15.57012 0.013409 0.012237 -0.003486 2.56936 6.93613 13.86551 0.020754 -0.000396 0.023835 0.26607 7.03781 15.20300 -0.002857 0.011233 0.011649 0.39961 2.33759 14.50834 -0.018313 -0.007759 0.003775 3.87131 2.08751 15.20300 -0.002857 0.011233 0.011649 4.00485 7.28789 14.50834 -0.018313 -0.007759 0.003775 1.05673 1.18014 19.87467 -0.003426 0.022043 -0.024983 1.11356 6.93400 21.60431 0.002270 -0.024116 -0.016544 4.66196 6.13044 19.87467 -0.003426 0.022043 -0.024983 4.71879 1.98371 21.60431 0.002270 -0.024116 -0.016544 2.02333 0.05086 20.48148 -0.002370 0.005243 -0.008306 2.00633 8.17472 21.54070 -0.010554 0.002471 0.004577 5.62857 5.00115 20.48148 -0.002370 0.005243 -0.008306 5.61157 3.22442 21.54070 -0.010554 0.002471 0.004577 0.87960 4.95923 20.50430 -0.004302 0.004814 -0.011619 0.91872 3.21922 21.54237 -0.014553 0.015874 -0.008932 4.48484 0.00893 20.50430 -0.004302 0.004814 -0.011619 4.52395 8.16952 21.54237 -0.014553 0.015874 -0.008932 1.85314 6.09304 19.88823 -0.002712 0.009925 -0.025656 1.78477 1.97678 21.70332 -0.004897 -0.012467 0.000530 5.45838 1.14274 19.88823 -0.002712 0.009925 -0.025656 5.39001 6.92707 21.70332 -0.004897 -0.012467 0.000530 2.69318 5.96773 23.20176 -0.011128 0.006887 0.004939 2.43720 3.20138 18.87222 0.002276 -0.002880 0.001243 6.29842 1.01743 23.20176 -0.011128 0.006887 0.004939 6.04243 8.15167 18.87222 0.002276 -0.002880 0.001243 -0.55240 -0.34780 23.86991 -0.013344 0.001103 -0.001589 0.43782 8.02148 18.88126 0.002567 -0.002316 0.007985 3.05283 4.60250 23.86991 -0.013344 0.001103 -0.001589 4.04306 3.07118 18.88126 0.002567 -0.002316 0.007985 ----------------------------------------------------------------------------------- total drift: 0.001497 -0.001740 0.004187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8269780342 eV energy without entropy= -504.8269780342 energy(sigma->0) = -504.82697803 d Force = 0.6807850E-03[ 0.560E-03, 0.801E-03] d Energy = 0.6836220E-03-0.284E-05 d Force =-0.1042368E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1042368E+02-0.843E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000684 1 .order -0.000681 -0.000801 -0.000560 (g-gl).g = 0.440E-02 g.g = 0.403E-02 gl.gl = 0.298E-02 g(Force) = 0.403E-02 g(Stress)= 0.000E+00 ortho =-0.262E-04 gamma = 1.47974 trial = 0.20098 opt step = 0.66852 (harmonic = 0.66852) maximal distance =0.00651106 next E = -504.827627 (d E = -0.00133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3399029E-02 (-0.1645447E+00) number of electron 319.9999982 magnetization augmentation part 24.2849248 magnetization free energy = -0.499466971603E+03 energy without entropy= -0.499466971603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3186963E-02 (-0.3415138E-02) number of electron 319.9999982 magnetization augmentation part 24.2857414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.499470158567E+03 energy without entropy= -0.499470158567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1502183E-03 (-0.6898755E-04) number of electron 319.9999982 magnetization augmentation part 24.2859575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 0.9656 2.0029 free energy = -0.499470008349E+03 energy without entropy= -0.499470008349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6595423E-05 (-0.6088303E-04) number of electron 319.9999982 magnetization augmentation part 24.2859079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.1541 1.0062 1.0062 free energy = -0.499470001753E+03 energy without entropy= -0.499470001753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7603376E-08 (-0.1402967E-04) number of electron 319.9999982 magnetization augmentation part 24.2857370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.3834 1.0690 1.0690 0.8189 free energy = -0.499470001745E+03 energy without entropy= -0.499470001745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 427( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6674411E-05 (-0.1565916E-05) number of electron 319.9999982 magnetization augmentation part 24.2857370 magnetization free energy = -0.499470008420E+03 energy without entropy= -0.499470008420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6572 2 -41.6572 3 -44.6596 4 -44.6596 5-100.1102 6 -96.1169 7-100.1102 8 -96.1169 9 -79.8705 10 -75.7860 11 -79.8705 12 -75.7860 13 -80.2196 14 -75.3942 15 -80.2196 16 -75.3942 17 -79.4427 18 -76.2237 19 -79.4427 20 -76.2237 21 -79.8000 22 -76.0274 23 -79.8000 24 -76.0274 25 -78.5575 26 -77.1581 27 -78.5575 28 -77.1581 29 -78.5416 30 -76.6734 31 -78.5416 32 -76.6734 33 -77.5644 34 -77.3334 35 -77.5644 36 -77.3334 37 -80.8018 38 -80.7477 39 -80.8018 40 -80.7477 41 -80.7465 42 -80.6225 43 -80.7465 44 -80.6225 45 -81.6216 46 -79.9241 47 -81.6216 48 -79.9241 49 -42.5189 50 -39.3800 51 -42.5189 52 -39.3800 53 -42.3067 54 -40.6586 55 -42.3067 56 -40.6586 57 -42.3497 58 -39.9127 59 -42.3497 60 -39.9127 61 -42.0957 62 -39.8367 63 -42.0957 64 -39.8367 65 -41.4076 66 -39.6796 67 -41.4076 68 -39.6796 69 -40.0134 70 -41.0716 71 -40.0134 72 -41.0716 73 -43.7784 74 -44.2073 75 -43.7784 76 -44.2073 77 -44.1704 78 -44.1373 79 -44.1704 80 -44.1373 81 -44.1002 82 -44.1143 83 -44.1002 84 -44.1143 85 -43.5233 86 -44.1108 87 -43.5233 88 -44.1108 89 -45.4273 90 -43.3229 91 -45.4273 92 -43.3229 93 -45.4513 94 -43.2586 95 -45.4513 96 -43.2586 E-fermi : -1.7233 XC(G=0): -4.2165 alpha+bet : -3.1374 Fermi energy: -1.7233069864 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5646 2.00000 2 -28.5464 2.00000 3 -26.3250 2.00000 4 -26.3135 2.00000 5 -25.7567 2.00000 6 -25.6590 2.00000 7 -25.5672 2.00000 8 -25.4855 2.00000 9 -25.4606 2.00000 10 -25.2234 2.00000 11 -25.1114 2.00000 12 -25.0615 2.00000 13 -24.6512 2.00000 14 -24.6427 2.00000 15 -24.5360 2.00000 16 -24.5143 2.00000 17 -24.4203 2.00000 18 -24.3980 2.00000 19 -24.3654 2.00000 20 -24.3520 2.00000 21 -24.1777 2.00000 22 -24.0801 2.00000 23 -23.3521 2.00000 24 -23.3246 2.00000 25 -23.2437 2.00000 26 -23.2389 2.00000 27 -22.2017 2.00000 28 -22.2010 2.00000 29 -21.8537 2.00000 30 -21.8489 2.00000 31 -21.6947 2.00000 32 -21.6133 2.00000 33 -21.3505 2.00000 34 -21.2395 2.00000 35 -20.4725 2.00000 36 -20.4006 2.00000 37 -20.3772 2.00000 38 -20.3453 2.00000 39 -20.1765 2.00000 40 -20.1109 2.00000 41 -14.8644 2.00000 42 -14.4791 2.00000 43 -14.1626 2.00000 44 -14.1370 2.00000 45 -13.8903 2.00000 46 -13.7726 2.00000 47 -13.5174 2.00000 48 -13.1849 2.00000 49 -12.9875 2.00000 50 -12.8633 2.00000 51 -12.8622 2.00000 52 -12.8570 2.00000 53 -12.6452 2.00000 54 -12.6161 2.00000 55 -12.0602 2.00000 56 -11.8747 2.00000 57 -11.8279 2.00000 58 -11.6810 2.00000 59 -11.6371 2.00000 60 -11.3259 2.00000 61 -11.2968 2.00000 62 -11.2475 2.00000 63 -11.1044 2.00000 64 -10.9690 2.00000 65 -10.8551 2.00000 66 -10.7688 2.00000 67 -10.7553 2.00000 68 -10.7075 2.00000 69 -10.6064 2.00000 70 -10.5326 2.00000 71 -10.4077 2.00000 72 -10.3090 2.00000 73 -10.2174 2.00000 74 -10.0853 2.00000 75 -10.0535 2.00000 76 -10.0530 2.00000 77 -10.0243 2.00000 78 -9.7918 2.00000 79 -9.7706 2.00000 80 -9.7429 2.00000 81 -9.7363 2.00000 82 -9.6568 2.00000 83 -9.6263 2.00000 84 -9.5183 2.00000 85 -9.1878 2.00000 86 -8.8977 2.00000 87 -8.7902 2.00000 88 -8.6898 2.00000 89 -8.5497 2.00000 90 -8.5058 2.00000 91 -8.4850 2.00000 92 -8.3872 2.00000 93 -8.3826 2.00000 94 -8.3225 2.00000 95 -8.2536 2.00000 96 -8.2517 2.00000 97 -8.1453 2.00000 98 -8.1092 2.00000 99 -8.0138 2.00000 100 -7.9936 2.00000 101 -7.9478 2.00000 102 -7.9381 2.00000 103 -7.9249 2.00000 104 -7.9211 2.00000 105 -7.8664 2.00000 106 -7.8521 2.00000 107 -7.7838 2.00000 108 -7.7742 2.00000 109 -7.7489 2.00000 110 -7.5693 2.00000 111 -7.5693 2.00000 112 -7.5327 2.00000 113 -7.5116 2.00000 114 -7.3611 2.00000 115 -7.2158 2.00000 116 -6.9951 2.00000 117 -6.8595 2.00000 118 -6.8229 2.00000 119 -6.8200 2.00000 120 -6.7838 2.00000 121 -6.7311 2.00000 122 -6.6983 2.00000 123 -6.5556 2.00000 124 -6.5476 2.00000 125 -6.3755 2.00000 126 -6.3603 2.00000 127 -6.2751 2.00000 128 -6.2639 2.00000 129 -6.2152 2.00000 130 -6.1143 2.00000 131 -6.0711 2.00000 132 -6.0114 2.00000 133 -5.4322 2.00000 134 -5.3913 2.00000 135 -5.3746 2.00000 136 -5.2661 2.00000 137 -5.1121 2.00000 138 -5.0477 2.00000 139 -4.9179 2.00000 140 -4.7935 2.00000 141 -4.5664 2.00000 142 -4.5445 2.00000 143 -4.5029 2.00000 144 -4.3375 2.00000 145 -4.3266 2.00000 146 -4.2371 2.00000 147 -3.9997 2.00000 148 -3.9748 2.00000 149 -3.8872 2.00000 150 -3.8723 2.00000 151 -3.7784 2.00000 152 -3.7605 2.00000 153 -3.5831 2.00000 154 -3.4725 2.00000 155 -2.5360 2.00000 156 -2.4834 2.00000 157 -2.3267 2.00000 158 -2.2224 2.00000 159 -2.0313 2.00000 160 -2.0103 2.00000 161 -1.4489 0.00000 162 -0.2016 0.00000 163 0.0407 0.00000 164 0.4508 0.00000 165 1.0294 0.00000 166 1.2730 0.00000 167 1.6533 0.00000 168 1.8459 0.00000 169 1.9563 0.00000 170 1.9969 0.00000 171 2.0523 0.00000 172 2.3326 0.00000 173 2.4638 0.00000 174 2.4671 0.00000 175 2.6549 0.00000 176 2.7790 0.00000 177 2.9059 0.00000 178 2.9137 0.00000 179 2.9492 0.00000 180 2.9997 0.00000 181 3.0252 0.00000 182 3.1928 0.00000 183 3.2636 0.00000 184 3.3222 0.00000 185 3.4476 0.00000 186 3.4757 0.00000 187 3.5344 0.00000 188 3.7174 0.00000 189 3.7570 0.00000 190 3.7802 0.00000 191 3.8528 0.00000 192 3.9566 0.00000 193 4.1103 0.00000 194 4.1272 0.00000 195 4.1660 0.00000 196 4.2107 0.00000 197 4.2561 0.00000 198 4.4725 0.00000 199 4.4887 0.00000 200 4.5543 0.00000 201 4.7534 0.00000 202 5.0588 0.00000 203 5.0647 0.00000 204 5.0858 0.00000 205 5.1441 0.00000 206 5.2071 0.00000 207 5.2177 0.00000 208 5.3120 0.00000 209 5.3275 0.00000 210 5.3770 0.00000 211 5.4508 0.00000 212 5.4937 0.00000 213 5.5309 0.00000 214 5.5609 0.00000 215 5.6267 0.00000 216 5.6659 0.00000 217 5.7233 0.00000 218 5.7837 0.00000 219 5.7986 0.00000 220 5.8258 0.00000 221 5.8396 0.00000 222 5.9336 0.00000 223 6.0021 0.00000 224 6.0393 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5579 2.00000 2 -28.5488 2.00000 3 -26.3216 2.00000 4 -26.3158 2.00000 5 -25.7385 2.00000 6 -25.6923 2.00000 7 -25.5430 2.00000 8 -25.5041 2.00000 9 -25.4116 2.00000 10 -25.2943 2.00000 11 -25.1032 2.00000 12 -25.0793 2.00000 13 -24.7041 2.00000 14 -24.6920 2.00000 15 -24.5298 2.00000 16 -24.5189 2.00000 17 -24.4705 2.00000 18 -24.4552 2.00000 19 -24.2487 2.00000 20 -24.2190 2.00000 21 -24.1568 2.00000 22 -24.0834 2.00000 23 -23.3478 2.00000 24 -23.3342 2.00000 25 -23.2408 2.00000 26 -23.2388 2.00000 27 -22.1982 2.00000 28 -22.1975 2.00000 29 -21.8910 2.00000 30 -21.8894 2.00000 31 -21.6435 2.00000 32 -21.6034 2.00000 33 -21.3130 2.00000 34 -21.2604 2.00000 35 -20.4541 2.00000 36 -20.4139 2.00000 37 -20.3775 2.00000 38 -20.3659 2.00000 39 -20.1563 2.00000 40 -20.1234 2.00000 41 -14.8361 2.00000 42 -14.6628 2.00000 43 -14.1566 2.00000 44 -14.1429 2.00000 45 -13.8973 2.00000 46 -13.8238 2.00000 47 -13.3778 2.00000 48 -13.2941 2.00000 49 -13.1173 2.00000 50 -13.0800 2.00000 51 -12.8247 2.00000 52 -12.8006 2.00000 53 -12.6048 2.00000 54 -12.5443 2.00000 55 -11.9878 2.00000 56 -11.9543 2.00000 57 -11.6272 2.00000 58 -11.5478 2.00000 59 -11.5365 2.00000 60 -11.2991 2.00000 61 -11.2768 2.00000 62 -11.2647 2.00000 63 -11.0424 2.00000 64 -10.9613 2.00000 65 -10.8643 2.00000 66 -10.8361 2.00000 67 -10.7853 2.00000 68 -10.6677 2.00000 69 -10.5726 2.00000 70 -10.5128 2.00000 71 -10.3173 2.00000 72 -10.2698 2.00000 73 -10.1395 2.00000 74 -10.1202 2.00000 75 -10.0812 2.00000 76 -10.0391 2.00000 77 -10.0152 2.00000 78 -9.9956 2.00000 79 -9.7524 2.00000 80 -9.7429 2.00000 81 -9.7264 2.00000 82 -9.6232 2.00000 83 -9.5700 2.00000 84 -9.4776 2.00000 85 -9.1567 2.00000 86 -8.9286 2.00000 87 -8.8420 2.00000 88 -8.7257 2.00000 89 -8.6030 2.00000 90 -8.5659 2.00000 91 -8.3906 2.00000 92 -8.3761 2.00000 93 -8.3350 2.00000 94 -8.3190 2.00000 95 -8.2471 2.00000 96 -8.2117 2.00000 97 -8.1620 2.00000 98 -8.1299 2.00000 99 -8.0881 2.00000 100 -8.0541 2.00000 101 -8.0446 2.00000 102 -8.0021 2.00000 103 -7.9772 2.00000 104 -7.8727 2.00000 105 -7.8626 2.00000 106 -7.8111 2.00000 107 -7.7882 2.00000 108 -7.7261 2.00000 109 -7.6804 2.00000 110 -7.6017 2.00000 111 -7.5543 2.00000 112 -7.5539 2.00000 113 -7.5078 2.00000 114 -7.5074 2.00000 115 -7.1421 2.00000 116 -7.0803 2.00000 117 -6.8628 2.00000 118 -6.8570 2.00000 119 -6.7947 2.00000 120 -6.7476 2.00000 121 -6.7397 2.00000 122 -6.7105 2.00000 123 -6.4674 2.00000 124 -6.4646 2.00000 125 -6.3901 2.00000 126 -6.3690 2.00000 127 -6.3226 2.00000 128 -6.2388 2.00000 129 -6.2126 2.00000 130 -6.2021 2.00000 131 -6.1235 2.00000 132 -6.1024 2.00000 133 -5.4661 2.00000 134 -5.4377 2.00000 135 -5.3486 2.00000 136 -5.2740 2.00000 137 -5.0787 2.00000 138 -5.0439 2.00000 139 -4.8861 2.00000 140 -4.8381 2.00000 141 -4.5635 2.00000 142 -4.5559 2.00000 143 -4.4366 2.00000 144 -4.3677 2.00000 145 -4.3359 2.00000 146 -4.3065 2.00000 147 -4.0144 2.00000 148 -4.0100 2.00000 149 -3.8655 2.00000 150 -3.8413 2.00000 151 -3.7804 2.00000 152 -3.7800 2.00000 153 -3.5464 2.00000 154 -3.4905 2.00000 155 -2.5100 2.00000 156 -2.4853 2.00000 157 -2.2979 2.00000 158 -2.2463 2.00000 159 -2.0325 2.00000 160 -2.0224 2.00000 161 -1.0912 0.00000 162 -0.3701 0.00000 163 0.3787 0.00000 164 0.5895 0.00000 165 0.7351 0.00000 166 1.2766 0.00000 167 1.4592 0.00000 168 1.7111 0.00000 169 1.8780 0.00000 170 1.9280 0.00000 171 2.1851 0.00000 172 2.3624 0.00000 173 2.4697 0.00000 174 2.5097 0.00000 175 2.5876 0.00000 176 2.7148 0.00000 177 2.8757 0.00000 178 2.8784 0.00000 179 3.0479 0.00000 180 3.0901 0.00000 181 3.1108 0.00000 182 3.1693 0.00000 183 3.3213 0.00000 184 3.3694 0.00000 185 3.4190 0.00000 186 3.4831 0.00000 187 3.5334 0.00000 188 3.5696 0.00000 189 3.7843 0.00000 190 3.8677 0.00000 191 3.9704 0.00000 192 3.9927 0.00000 193 4.2369 0.00000 194 4.2853 0.00000 195 4.3527 0.00000 196 4.3780 0.00000 197 4.3807 0.00000 198 4.5028 0.00000 199 4.6210 0.00000 200 4.6408 0.00000 201 4.7585 0.00000 202 4.7869 0.00000 203 4.8889 0.00000 204 5.0165 0.00000 205 5.0501 0.00000 206 5.1027 0.00000 207 5.1486 0.00000 208 5.2552 0.00000 209 5.2699 0.00000 210 5.3647 0.00000 211 5.4111 0.00000 212 5.4202 0.00000 213 5.5807 0.00000 214 5.5903 0.00000 215 5.6675 0.00000 216 5.7091 0.00000 217 5.7438 0.00000 218 5.7631 0.00000 219 5.8133 0.00000 220 5.8274 0.00000 221 5.8860 0.00000 222 5.9108 0.00000 223 6.0148 0.00000 224 6.0488 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5555 2.00000 2 -28.5555 2.00000 3 -26.3191 2.00000 4 -26.3191 2.00000 5 -25.7030 2.00000 6 -25.7030 2.00000 7 -25.5832 2.00000 8 -25.5832 2.00000 9 -25.2601 2.00000 10 -25.2601 2.00000 11 -25.1219 2.00000 12 -25.1219 2.00000 13 -24.6452 2.00000 14 -24.6452 2.00000 15 -24.5252 2.00000 16 -24.5252 2.00000 17 -24.4085 2.00000 18 -24.4085 2.00000 19 -24.3590 2.00000 20 -24.3590 2.00000 21 -24.1251 2.00000 22 -24.1251 2.00000 23 -23.3389 2.00000 24 -23.3389 2.00000 25 -23.2412 2.00000 26 -23.2412 2.00000 27 -22.2014 2.00000 28 -22.2014 2.00000 29 -21.8525 2.00000 30 -21.8525 2.00000 31 -21.6526 2.00000 32 -21.6526 2.00000 33 -21.2988 2.00000 34 -21.2988 2.00000 35 -20.4337 2.00000 36 -20.4337 2.00000 37 -20.3590 2.00000 38 -20.3590 2.00000 39 -20.1450 2.00000 40 -20.1450 2.00000 41 -14.7224 2.00000 42 -14.7224 2.00000 43 -14.1480 2.00000 44 -14.1480 2.00000 45 -13.6631 2.00000 46 -13.6631 2.00000 47 -13.4868 2.00000 48 -13.4868 2.00000 49 -12.9438 2.00000 50 -12.9438 2.00000 51 -12.8316 2.00000 52 -12.8316 2.00000 53 -12.6769 2.00000 54 -12.6769 2.00000 55 -11.9280 2.00000 56 -11.9280 2.00000 57 -11.6974 2.00000 58 -11.6974 2.00000 59 -11.5133 2.00000 60 -11.5133 2.00000 61 -11.2910 2.00000 62 -11.2910 2.00000 63 -11.0055 2.00000 64 -11.0055 2.00000 65 -10.8390 2.00000 66 -10.8390 2.00000 67 -10.7778 2.00000 68 -10.7778 2.00000 69 -10.5750 2.00000 70 -10.5750 2.00000 71 -10.3475 2.00000 72 -10.3475 2.00000 73 -10.1274 2.00000 74 -10.1274 2.00000 75 -10.0599 2.00000 76 -10.0599 2.00000 77 -9.8616 2.00000 78 -9.8616 2.00000 79 -9.7684 2.00000 80 -9.7684 2.00000 81 -9.6906 2.00000 82 -9.6906 2.00000 83 -9.6039 2.00000 84 -9.6039 2.00000 85 -9.0210 2.00000 86 -9.0210 2.00000 87 -8.7205 2.00000 88 -8.7205 2.00000 89 -8.5299 2.00000 90 -8.5299 2.00000 91 -8.4764 2.00000 92 -8.4764 2.00000 93 -8.3345 2.00000 94 -8.3345 2.00000 95 -8.2127 2.00000 96 -8.2127 2.00000 97 -8.1579 2.00000 98 -8.1579 2.00000 99 -8.0415 2.00000 100 -8.0415 2.00000 101 -7.9966 2.00000 102 -7.9966 2.00000 103 -7.8791 2.00000 104 -7.8791 2.00000 105 -7.7980 2.00000 106 -7.7980 2.00000 107 -7.7573 2.00000 108 -7.7573 2.00000 109 -7.6433 2.00000 110 -7.6433 2.00000 111 -7.5360 2.00000 112 -7.5360 2.00000 113 -7.5058 2.00000 114 -7.5058 2.00000 115 -7.1505 2.00000 116 -7.1505 2.00000 117 -6.9030 2.00000 118 -6.9030 2.00000 119 -6.7623 2.00000 120 -6.7623 2.00000 121 -6.7272 2.00000 122 -6.7272 2.00000 123 -6.4838 2.00000 124 -6.4838 2.00000 125 -6.3472 2.00000 126 -6.3472 2.00000 127 -6.2466 2.00000 128 -6.2466 2.00000 129 -6.2120 2.00000 130 -6.2120 2.00000 131 -6.0468 2.00000 132 -6.0468 2.00000 133 -5.3898 2.00000 134 -5.3898 2.00000 135 -5.3200 2.00000 136 -5.3200 2.00000 137 -5.0876 2.00000 138 -5.0876 2.00000 139 -4.8477 2.00000 140 -4.8477 2.00000 141 -4.5440 2.00000 142 -4.5440 2.00000 143 -4.3925 2.00000 144 -4.3925 2.00000 145 -4.3330 2.00000 146 -4.3330 2.00000 147 -4.0019 2.00000 148 -4.0019 2.00000 149 -3.8480 2.00000 150 -3.8480 2.00000 151 -3.8000 2.00000 152 -3.8000 2.00000 153 -3.5223 2.00000 154 -3.5223 2.00000 155 -2.5022 2.00000 156 -2.5022 2.00000 157 -2.2745 2.00000 158 -2.2745 2.00000 159 -2.0254 2.00000 160 -2.0254 2.00000 161 -1.0100 0.00000 162 -1.0100 0.00000 163 0.4349 0.00000 164 0.4349 0.00000 165 1.2763 0.00000 166 1.2763 0.00000 167 1.6005 0.00000 168 1.6005 0.00000 169 1.9916 0.00000 170 1.9916 0.00000 171 2.2203 0.00000 172 2.2203 0.00000 173 2.5287 0.00000 174 2.5287 0.00000 175 2.6620 0.00000 176 2.6620 0.00000 177 2.8997 0.00000 178 2.8997 0.00000 179 2.9801 0.00000 180 2.9801 0.00000 181 3.1035 0.00000 182 3.1035 0.00000 183 3.2228 0.00000 184 3.2228 0.00000 185 3.4888 0.00000 186 3.4888 0.00000 187 3.5755 0.00000 188 3.5755 0.00000 189 3.6811 0.00000 190 3.6811 0.00000 191 3.8994 0.00000 192 3.8994 0.00000 193 4.2789 0.00000 194 4.2789 0.00000 195 4.3770 0.00000 196 4.3770 0.00000 197 4.4895 0.00000 198 4.4895 0.00000 199 4.6169 0.00000 200 4.6169 0.00000 201 4.8407 0.00000 202 4.8407 0.00000 203 4.9213 0.00000 204 4.9213 0.00000 205 5.0071 0.00000 206 5.0071 0.00000 207 5.2224 0.00000 208 5.2224 0.00000 209 5.2835 0.00000 210 5.2835 0.00000 211 5.4624 0.00000 212 5.4624 0.00000 213 5.5105 0.00000 214 5.5105 0.00000 215 5.6070 0.00000 216 5.6070 0.00000 217 5.7490 0.00000 218 5.7490 0.00000 219 5.8944 0.00000 220 5.8944 0.00000 221 5.9379 0.00000 222 5.9379 0.00000 223 6.0338 0.00000 224 6.0338 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5534 2.00000 2 -28.5533 2.00000 3 -26.3197 2.00000 4 -26.3174 2.00000 5 -25.6979 2.00000 6 -25.6817 2.00000 7 -25.6106 2.00000 8 -25.5965 2.00000 9 -25.2511 2.00000 10 -25.2419 2.00000 11 -25.1433 2.00000 12 -25.1382 2.00000 13 -24.7114 2.00000 14 -24.7035 2.00000 15 -24.5253 2.00000 16 -24.5234 2.00000 17 -24.4678 2.00000 18 -24.4520 2.00000 19 -24.2370 2.00000 20 -24.2336 2.00000 21 -24.1157 2.00000 22 -24.1141 2.00000 23 -23.3468 2.00000 24 -23.3345 2.00000 25 -23.2404 2.00000 26 -23.2402 2.00000 27 -22.1992 2.00000 28 -22.1967 2.00000 29 -21.8994 2.00000 30 -21.8867 2.00000 31 -21.6339 2.00000 32 -21.6003 2.00000 33 -21.3156 2.00000 34 -21.2645 2.00000 35 -20.4577 2.00000 36 -20.4113 2.00000 37 -20.3780 2.00000 38 -20.3648 2.00000 39 -20.1620 2.00000 40 -20.1173 2.00000 41 -14.7796 2.00000 42 -14.7555 2.00000 43 -14.1543 2.00000 44 -14.1419 2.00000 45 -13.7721 2.00000 46 -13.7671 2.00000 47 -13.4437 2.00000 48 -13.4093 2.00000 49 -13.1209 2.00000 50 -13.0859 2.00000 51 -12.8432 2.00000 52 -12.8073 2.00000 53 -12.5822 2.00000 54 -12.5735 2.00000 55 -11.8841 2.00000 56 -11.8004 2.00000 57 -11.7112 2.00000 58 -11.6885 2.00000 59 -11.4849 2.00000 60 -11.3315 2.00000 61 -11.3300 2.00000 62 -11.1779 2.00000 63 -11.0304 2.00000 64 -10.9657 2.00000 65 -10.8787 2.00000 66 -10.8459 2.00000 67 -10.8065 2.00000 68 -10.6915 2.00000 69 -10.6209 2.00000 70 -10.4333 2.00000 71 -10.3026 2.00000 72 -10.2388 2.00000 73 -10.1242 2.00000 74 -10.1234 2.00000 75 -10.0738 2.00000 76 -10.0249 2.00000 77 -10.0228 2.00000 78 -9.9851 2.00000 79 -9.7246 2.00000 80 -9.7243 2.00000 81 -9.7026 2.00000 82 -9.6849 2.00000 83 -9.5665 2.00000 84 -9.5503 2.00000 85 -9.1035 2.00000 86 -9.0636 2.00000 87 -8.7713 2.00000 88 -8.7636 2.00000 89 -8.6441 2.00000 90 -8.5768 2.00000 91 -8.3929 2.00000 92 -8.3630 2.00000 93 -8.3243 2.00000 94 -8.3075 2.00000 95 -8.2369 2.00000 96 -8.2090 2.00000 97 -8.1525 2.00000 98 -8.1514 2.00000 99 -8.1303 2.00000 100 -8.0915 2.00000 101 -8.0174 2.00000 102 -8.0007 2.00000 103 -7.9081 2.00000 104 -7.8781 2.00000 105 -7.8020 2.00000 106 -7.7985 2.00000 107 -7.7033 2.00000 108 -7.6851 2.00000 109 -7.6741 2.00000 110 -7.6131 2.00000 111 -7.6023 2.00000 112 -7.5337 2.00000 113 -7.5134 2.00000 114 -7.4690 2.00000 115 -7.2380 2.00000 116 -7.0871 2.00000 117 -7.0147 2.00000 118 -6.8024 2.00000 119 -6.7978 2.00000 120 -6.7498 2.00000 121 -6.7390 2.00000 122 -6.6785 2.00000 123 -6.5069 2.00000 124 -6.4169 2.00000 125 -6.4008 2.00000 126 -6.3302 2.00000 127 -6.3288 2.00000 128 -6.2601 2.00000 129 -6.2140 2.00000 130 -6.2137 2.00000 131 -6.1098 2.00000 132 -6.1074 2.00000 133 -5.4951 2.00000 134 -5.4036 2.00000 135 -5.3347 2.00000 136 -5.2571 2.00000 137 -5.0707 2.00000 138 -5.0425 2.00000 139 -4.9022 2.00000 140 -4.8582 2.00000 141 -4.5841 2.00000 142 -4.4954 2.00000 143 -4.4636 2.00000 144 -4.3934 2.00000 145 -4.3160 2.00000 146 -4.3062 2.00000 147 -4.0087 2.00000 148 -4.0027 2.00000 149 -3.8921 2.00000 150 -3.8255 2.00000 151 -3.7928 2.00000 152 -3.7876 2.00000 153 -3.5305 2.00000 154 -3.4914 2.00000 155 -2.5195 2.00000 156 -2.4831 2.00000 157 -2.3103 2.00000 158 -2.2295 2.00000 159 -2.0371 2.00000 160 -2.0137 2.00000 161 -0.7771 0.00000 162 -0.7077 0.00000 163 0.3190 0.00000 164 0.3220 0.00000 165 1.0508 0.00000 166 1.0610 0.00000 167 1.5500 0.00000 168 1.7311 0.00000 169 2.0657 0.00000 170 2.1129 0.00000 171 2.2722 0.00000 172 2.3414 0.00000 173 2.4379 0.00000 174 2.5648 0.00000 175 2.7075 0.00000 176 2.7279 0.00000 177 2.8088 0.00000 178 2.9234 0.00000 179 3.0542 0.00000 180 3.1227 0.00000 181 3.1232 0.00000 182 3.1670 0.00000 183 3.2693 0.00000 184 3.2974 0.00000 185 3.3606 0.00000 186 3.4744 0.00000 187 3.5392 0.00000 188 3.5810 0.00000 189 3.6671 0.00000 190 3.7074 0.00000 191 3.9531 0.00000 192 3.9731 0.00000 193 4.1593 0.00000 194 4.1678 0.00000 195 4.3079 0.00000 196 4.4096 0.00000 197 4.5320 0.00000 198 4.5448 0.00000 199 4.6675 0.00000 200 4.6864 0.00000 201 4.7860 0.00000 202 4.8328 0.00000 203 4.8776 0.00000 204 4.9562 0.00000 205 4.9588 0.00000 206 5.0057 0.00000 207 5.0903 0.00000 208 5.1789 0.00000 209 5.2021 0.00000 210 5.3334 0.00000 211 5.4179 0.00000 212 5.4735 0.00000 213 5.5833 0.00000 214 5.5991 0.00000 215 5.6313 0.00000 216 5.6402 0.00000 217 5.6762 0.00000 218 5.7273 0.00000 219 5.7725 0.00000 220 5.8488 0.00000 221 5.8501 0.00000 222 5.9138 0.00000 223 5.9292 0.00000 224 5.9753 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.976 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.021 -0.002 0.005 -0.004 0.008 0.016 -0.011 -0.016 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.006 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288878 Edisp (eV): -5.35762 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79729.17045 80162.28374-86693.46844 -379.87590 365.11673 334.41933 Hartree 84508.51726 84840.06681-78908.70809 -205.56082 173.98066 199.66104 E(xc) -1470.82541 -1470.15729 -1473.67597 -0.89485 1.01046 0.89538 Local ************************161238.85522 553.92643 -500.13823 -507.85069 n-local -843.16665 -834.78309 -857.26865 -2.32550 0.51571 0.91513 augment 207.60343 208.35531 219.80612 2.01132 -2.55109 -1.57214 Kinetic 6076.83591 6073.47432 6264.74634 33.05022 -37.60580 -26.79686 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80561 -6.67241 -5.93165 0.12222 -0.07516 -0.01438 ------------------------------------------------------------------------------------- Total 3.70888 0.54132 -2.90647 0.45313 0.25328 -0.34320 in kB 3.20152 0.46727 -2.50887 0.39115 0.21864 -0.29625 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.370E+01 0.351E+00 0.147E+03 -.293E+01 -.262E-01 -.148E+03 -.760E+00 -.319E+00 0.139E+01 0.717E-04 -.253E-03 -.105E-02 0.370E+01 0.351E+00 0.147E+03 -.293E+01 -.262E-01 -.148E+03 -.760E+00 -.319E+00 0.139E+01 0.717E-04 -.253E-03 -.105E-02 -.177E+01 0.101E+01 -.283E+03 0.156E+01 -.163E+01 0.282E+03 0.216E+00 0.641E+00 0.108E+01 -.342E-03 0.124E-05 -.777E-03 -.177E+01 0.101E+01 -.283E+03 0.156E+01 -.163E+01 0.282E+03 0.216E+00 0.641E+00 0.108E+01 -.342E-03 0.124E-05 -.777E-03 -.557E+01 -.472E+01 -.293E+03 0.454E+01 0.632E+01 0.287E+03 0.104E+01 -.157E+01 0.587E+01 0.198E-02 0.124E-02 0.269E-02 0.346E+01 0.415E+01 0.996E+03 -.456E+01 -.704E+01 -.100E+04 0.112E+01 0.280E+01 0.580E+01 -.289E-02 0.122E-02 -.491E-02 -.557E+01 -.472E+01 -.293E+03 0.454E+01 0.632E+01 0.287E+03 0.104E+01 -.157E+01 0.587E+01 0.198E-02 0.124E-02 0.269E-02 0.346E+01 0.415E+01 0.996E+03 -.456E+01 -.704E+01 -.100E+04 0.112E+01 0.280E+01 0.580E+01 -.289E-02 0.122E-02 -.491E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.358E+02 0.222E+02 0.921E+01 0.352E-03 0.109E-02 0.302E-02 0.210E+03 -.140E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.204E+02 -.488E-03 0.888E-03 -.538E-02 -.187E+03 0.114E+03 -.191E+03 0.223E+03 -.136E+03 0.182E+03 -.358E+02 0.222E+02 0.921E+01 0.352E-03 0.109E-02 0.302E-02 0.210E+03 -.140E+03 0.115E+04 -.244E+03 0.166E+03 -.117E+04 0.333E+02 -.252E+02 0.204E+02 -.488E-03 0.888E-03 -.538E-02 -.694E+01 -.851E+02 -.872E+03 0.798E+01 0.954E+02 0.902E+03 -.105E+01 -.103E+02 -.306E+02 -.432E-03 -.114E-02 -.720E-03 -.201E+02 0.236E+03 0.125E+04 0.241E+02 -.278E+03 -.128E+04 -.402E+01 0.425E+02 0.321E+02 0.522E-02 -.531E-02 -.758E-03 -.694E+01 -.851E+02 -.872E+03 0.798E+01 0.954E+02 0.902E+03 -.105E+01 -.103E+02 -.306E+02 -.432E-03 -.114E-02 -.720E-03 -.201E+02 0.236E+03 0.125E+04 0.241E+02 -.278E+03 -.128E+04 -.402E+01 0.425E+02 0.321E+02 0.522E-02 -.531E-02 -.758E-03 -.242E+01 -.208E+03 0.228E+02 0.263E+01 0.249E+03 -.525E+02 -.233E+00 -.415E+02 0.298E+02 0.191E-02 -.159E-03 0.179E-02 0.643E+02 0.998E+02 0.476E+03 -.699E+02 -.113E+03 -.446E+03 0.555E+01 0.135E+02 -.297E+02 -.177E-03 0.546E-03 -.155E-02 -.242E+01 -.208E+03 0.228E+02 0.263E+01 0.249E+03 -.525E+02 -.233E+00 -.415E+02 0.298E+02 0.191E-02 -.159E-03 0.179E-02 0.643E+02 0.998E+02 0.476E+03 -.699E+02 -.113E+03 -.446E+03 0.555E+01 0.135E+02 -.297E+02 -.177E-03 0.546E-03 -.155E-02 0.176E+03 0.140E+03 -.218E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.964E+01 -.243E-02 -.842E-03 0.756E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.254E-02 0.150E-03 -.214E-02 0.176E+03 0.140E+03 -.218E+03 -.211E+03 -.166E+03 0.209E+03 0.346E+02 0.261E+02 0.964E+01 -.243E-02 -.842E-03 0.756E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.254E-02 0.150E-03 -.214E-02 -.102E+02 -.166E+02 0.200E+03 -.267E+01 0.995E+01 -.236E+03 0.129E+02 0.661E+01 0.358E+02 0.207E-02 0.474E-03 0.122E-03 0.211E+02 0.280E+02 0.606E+03 -.124E+02 -.393E+02 -.579E+03 -.876E+01 0.113E+02 -.273E+02 0.429E-02 -.154E-02 -.278E-02 -.102E+02 -.166E+02 0.200E+03 -.267E+01 0.995E+01 -.236E+03 0.129E+02 0.661E+01 0.358E+02 0.207E-02 0.474E-03 0.122E-03 0.211E+02 0.280E+02 0.606E+03 -.124E+02 -.393E+02 -.579E+03 -.876E+01 0.113E+02 -.273E+02 0.429E-02 -.154E-02 -.278E-02 -.329E+02 0.421E+02 0.948E+02 0.675E+02 -.551E+02 -.739E+02 -.345E+02 0.130E+02 -.209E+02 -.166E-03 -.678E-02 -.155E-02 0.478E+02 -.547E+02 0.756E+03 -.724E+02 0.638E+02 -.747E+03 0.246E+02 -.904E+01 -.916E+01 0.218E-02 -.171E-03 -.590E-02 -.329E+02 0.421E+02 0.948E+02 0.675E+02 -.551E+02 -.739E+02 -.345E+02 0.130E+02 -.209E+02 -.166E-03 -.678E-02 -.155E-02 0.478E+02 -.547E+02 0.756E+03 -.724E+02 0.638E+02 -.747E+03 0.246E+02 -.904E+01 -.916E+01 0.218E-02 -.171E-03 -.590E-02 0.535E+02 -.297E+02 0.179E+03 -.752E+02 0.405E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.425E-02 0.287E-03 0.970E-04 -.553E+02 -.126E+02 0.510E+03 0.409E+02 -.420E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.579E-02 0.141E-02 -.983E-03 0.535E+02 -.297E+02 0.179E+03 -.752E+02 0.405E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.425E-02 0.287E-03 0.970E-04 -.553E+02 -.126E+02 0.510E+03 0.409E+02 -.420E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.579E-02 0.141E-02 -.983E-03 0.745E+00 -.461E+01 -.771E+03 -.184E+02 0.660E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.153E-02 -.147E-03 0.100E-02 0.372E+02 0.176E+01 -.109E+04 -.575E+02 0.143E+02 0.112E+04 0.202E+02 -.160E+02 -.291E+02 -.201E-02 -.117E-02 -.591E-02 0.745E+00 -.461E+01 -.771E+03 -.184E+02 0.660E+01 0.799E+03 0.177E+02 -.201E+01 -.280E+02 -.153E-02 -.147E-03 0.100E-02 0.372E+02 0.176E+01 -.109E+04 -.575E+02 0.143E+02 0.112E+04 0.202E+02 -.160E+02 -.291E+02 -.201E-02 -.117E-02 -.591E-02 0.133E+01 -.383E+00 -.773E+03 0.157E+02 0.315E+01 0.800E+03 -.171E+02 -.275E+01 -.266E+02 -.320E-02 -.344E-02 -.757E-03 -.347E+02 0.941E+01 -.109E+04 0.562E+02 0.851E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.429E-02 0.350E-02 -.255E-02 0.133E+01 -.383E+00 -.773E+03 0.157E+02 0.315E+01 0.800E+03 -.171E+02 -.275E+01 -.266E+02 -.320E-02 -.344E-02 -.757E-03 -.347E+02 0.941E+01 -.109E+04 0.562E+02 0.851E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.429E-02 0.350E-02 -.255E-02 -.417E+02 -.170E+02 -.111E+04 0.742E+02 0.125E+02 0.109E+04 -.325E+02 0.456E+01 0.265E+02 -.874E-02 0.736E-02 -.883E-02 0.385E+01 -.684E+01 -.400E+03 -.246E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.255E+02 -.162E-02 0.280E-04 0.237E-02 -.417E+02 -.170E+02 -.111E+04 0.742E+02 0.125E+02 0.109E+04 -.325E+02 0.456E+01 0.265E+02 -.874E-02 0.736E-02 -.883E-02 0.385E+01 -.684E+01 -.400E+03 -.246E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.255E+02 -.162E-02 0.280E-04 0.237E-02 0.125E+02 -.538E+02 -.235E+02 -.146E+02 0.602E+02 0.285E+02 0.212E+01 -.639E+01 -.495E+01 0.156E-03 0.391E-04 0.132E-03 0.223E+01 0.120E+02 0.173E+03 -.509E+00 -.149E+02 -.177E+03 -.174E+01 0.281E+01 0.428E+01 0.232E-03 -.347E-03 -.107E-02 0.125E+02 -.538E+02 -.235E+02 -.146E+02 0.602E+02 0.285E+02 0.212E+01 -.639E+01 -.495E+01 0.156E-03 0.391E-04 0.132E-03 0.223E+01 0.120E+02 0.173E+03 -.509E+00 -.149E+02 -.177E+03 -.174E+01 0.281E+01 0.428E+01 0.232E-03 -.347E-03 -.107E-02 -.485E+02 0.281E+02 -.679E+01 0.546E+02 -.324E+02 0.104E+02 -.607E+01 0.425E+01 -.355E+01 0.672E-04 0.535E-04 0.135E-04 0.418E+02 -.243E+02 0.143E+03 -.473E+02 0.294E+02 -.145E+03 0.540E+01 -.508E+01 0.269E+01 -.583E-04 -.233E-04 -.751E-03 -.485E+02 0.281E+02 -.679E+01 0.546E+02 -.324E+02 0.104E+02 -.607E+01 0.425E+01 -.355E+01 0.672E-04 0.535E-04 0.135E-04 0.418E+02 -.243E+02 0.143E+03 -.473E+02 0.294E+02 -.145E+03 0.540E+01 -.508E+01 0.269E+01 -.583E-04 -.233E-04 -.751E-03 0.567E+02 0.471E+02 0.656E+02 -.627E+02 -.517E+02 -.693E+02 0.591E+01 0.459E+01 0.366E+01 0.986E-04 -.227E-03 -.174E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.269E+02 -.112E+03 -.620E+01 -.377E+01 -.595E+00 -.290E-03 -.101E-03 -.759E-03 0.567E+02 0.471E+02 0.656E+02 -.627E+02 -.517E+02 -.693E+02 0.591E+01 0.459E+01 0.366E+01 0.986E-04 -.227E-03 -.174E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.269E+02 -.112E+03 -.620E+01 -.377E+01 -.595E+00 -.290E-03 -.101E-03 -.759E-03 0.252E+02 -.608E+02 0.190E+02 -.280E+02 0.683E+02 -.192E+02 0.274E+01 -.757E+01 0.216E+00 -.267E-03 0.162E-03 -.479E-04 -.108E+02 0.251E+02 0.191E+03 0.116E+02 -.309E+02 -.196E+03 -.808E+00 0.574E+01 0.459E+01 -.108E-03 0.368E-03 -.577E-03 0.252E+02 -.608E+02 0.190E+02 -.280E+02 0.683E+02 -.192E+02 0.274E+01 -.757E+01 0.216E+00 -.267E-03 0.162E-03 -.479E-04 -.108E+02 0.251E+02 0.191E+03 0.116E+02 -.309E+02 -.196E+03 -.808E+00 0.574E+01 0.459E+01 -.108E-03 0.368E-03 -.577E-03 -.698E+02 -.156E+02 0.693E+02 0.774E+02 0.164E+02 -.719E+02 -.750E+01 -.829E+00 0.261E+01 -.181E-03 0.159E-03 -.261E-03 -.761E+00 -.323E+01 0.159E+03 -.233E+01 0.377E+01 -.163E+03 0.313E+01 -.534E+00 0.451E+01 -.209E-04 0.139E-03 -.888E-03 -.698E+02 -.156E+02 0.693E+02 0.774E+02 0.164E+02 -.719E+02 -.750E+01 -.829E+00 0.261E+01 -.181E-03 0.159E-03 -.261E-03 -.761E+00 -.323E+01 0.159E+03 -.233E+01 0.377E+01 -.163E+03 0.313E+01 -.534E+00 0.451E+01 -.209E-04 0.139E-03 -.888E-03 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.207E+01 0.384E+01 0.370E+01 -.981E-04 0.407E-04 -.514E-03 -.608E+02 -.336E+02 0.114E+03 0.677E+02 0.374E+02 -.115E+03 -.690E+01 -.380E+01 0.166E+01 0.220E-03 0.528E-04 -.564E-03 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.207E+01 0.384E+01 0.370E+01 -.981E-04 0.407E-04 -.514E-03 -.608E+02 -.336E+02 0.114E+03 0.677E+02 0.374E+02 -.115E+03 -.690E+01 -.380E+01 0.166E+01 0.220E-03 0.528E-04 -.564E-03 0.226E+01 -.203E+02 -.426E+02 -.337E+01 0.245E+02 0.369E+02 0.113E+01 -.424E+01 0.566E+01 -.677E-04 0.214E-03 0.522E-04 0.183E+02 0.613E+02 -.145E+03 -.187E+02 -.685E+02 0.142E+03 0.463E+00 0.710E+01 0.274E+01 -.412E-04 -.207E-03 -.512E-03 0.226E+01 -.203E+02 -.426E+02 -.337E+01 0.245E+02 0.369E+02 0.113E+01 -.424E+01 0.566E+01 -.677E-04 0.214E-03 0.522E-04 0.183E+02 0.613E+02 -.145E+03 -.187E+02 -.685E+02 0.142E+03 0.463E+00 0.710E+01 0.274E+01 -.412E-04 -.207E-03 -.512E-03 -.489E+02 0.146E+02 -.107E+03 0.551E+02 -.187E+02 0.106E+03 -.617E+01 0.405E+01 0.137E+01 0.290E-03 -.176E-03 -.258E-04 -.497E+02 -.201E+02 -.149E+03 0.560E+02 0.226E+02 0.146E+03 -.629E+01 -.245E+01 0.313E+01 0.183E-03 -.434E-04 -.581E-03 -.489E+02 0.146E+02 -.107E+03 0.551E+02 -.187E+02 0.106E+03 -.617E+01 0.405E+01 0.137E+01 0.290E-03 -.176E-03 -.258E-04 -.497E+02 -.201E+02 -.149E+03 0.560E+02 0.226E+02 0.146E+03 -.629E+01 -.245E+01 0.313E+01 0.183E-03 -.434E-04 -.581E-03 0.478E+02 0.155E+02 -.106E+03 -.538E+02 -.196E+02 0.105E+03 0.604E+01 0.405E+01 0.140E+01 0.327E-03 0.120E-03 0.206E-03 0.515E+02 -.172E+02 -.147E+03 -.580E+02 0.195E+02 0.144E+03 0.648E+01 -.228E+01 0.321E+01 0.934E-05 0.179E-03 -.328E-03 0.478E+02 0.155E+02 -.106E+03 -.538E+02 -.196E+02 0.105E+03 0.604E+01 0.405E+01 0.140E+01 0.327E-03 0.120E-03 0.206E-03 0.515E+02 -.172E+02 -.147E+03 -.580E+02 0.195E+02 0.144E+03 0.648E+01 -.228E+01 0.321E+01 0.934E-05 0.179E-03 -.328E-03 -.287E+01 -.145E+02 -.446E+02 0.398E+01 0.183E+02 0.392E+02 -.113E+01 -.383E+01 0.536E+01 -.193E-03 -.368E-03 0.523E-03 -.142E+02 0.663E+02 -.155E+03 0.144E+02 -.739E+02 0.153E+03 -.180E+00 0.751E+01 0.202E+01 -.948E-04 0.361E-04 -.548E-03 -.287E+01 -.145E+02 -.446E+02 0.398E+01 0.183E+02 0.392E+02 -.113E+01 -.383E+01 0.536E+01 -.193E-03 -.368E-03 0.523E-03 -.142E+02 0.663E+02 -.155E+03 0.144E+02 -.739E+02 0.153E+03 -.180E+00 0.751E+01 0.202E+01 -.948E-04 0.361E-04 -.548E-03 0.458E+02 -.674E+02 -.197E+03 -.506E+02 0.742E+02 0.197E+03 0.479E+01 -.687E+01 -.506E+00 -.666E-04 -.289E-03 -.115E-02 0.390E+02 0.104E+02 -.320E+01 -.457E+02 -.119E+02 -.941E+00 0.667E+01 0.150E+01 0.411E+01 -.682E-04 -.372E-04 0.424E-03 0.458E+02 -.674E+02 -.197E+03 -.506E+02 0.742E+02 0.197E+03 0.479E+01 -.687E+01 -.506E+00 -.666E-04 -.289E-03 -.115E-02 0.390E+02 0.104E+02 -.320E+01 -.457E+02 -.119E+02 -.941E+00 0.667E+01 0.150E+01 0.411E+01 -.682E-04 -.372E-04 0.424E-03 0.171E+02 0.481E+02 -.249E+03 -.189E+02 -.532E+02 0.256E+03 0.174E+01 0.519E+01 -.644E+01 -.306E-03 0.964E-05 -.965E-03 -.334E+02 0.203E+02 -.518E+01 0.397E+02 -.229E+02 0.118E+01 -.631E+01 0.254E+01 0.398E+01 -.810E-04 -.426E-04 0.343E-03 0.171E+02 0.481E+02 -.249E+03 -.189E+02 -.532E+02 0.256E+03 0.174E+01 0.519E+01 -.644E+01 -.306E-03 0.964E-05 -.965E-03 -.334E+02 0.203E+02 -.518E+01 0.397E+02 -.229E+02 0.118E+01 -.631E+01 0.254E+01 0.398E+01 -.810E-04 -.426E-04 0.343E-03 ----------------------------------------------------------------------------------------------- 0.945E+01 0.209E+02 0.159E+03 -.227E-12 0.153E-12 0.560E-11 -.945E+01 -.209E+02 -.159E+03 0.394E-02 -.611E-02 -.855E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12695 -0.17071 15.15527 0.028311 0.014808 -0.002431 3.47828 4.77959 15.15527 0.028311 0.014808 -0.002431 6.87015 9.14462 21.21911 -0.001680 0.008955 -0.003640 3.26491 4.19432 21.21911 -0.001680 0.008955 -0.003640 3.20254 8.19552 19.00472 0.022726 0.029601 -0.039314 3.94435 1.48893 12.67769 0.026227 -0.083215 0.004113 6.80778 3.24522 19.00472 0.022726 0.029601 -0.039314 0.33912 6.43922 12.67769 0.026227 -0.083215 0.004113 0.83721 2.44380 18.80818 -0.009712 -0.017349 0.004983 6.45326 7.35977 12.31203 -0.033398 0.018265 -0.009273 4.44245 7.39410 18.80818 -0.009712 -0.017349 0.004983 2.84802 2.40947 12.31203 -0.033398 0.018265 -0.009273 3.24898 8.71772 20.48741 -0.008869 -0.005158 0.027286 4.05932 0.31135 11.84966 -0.012286 0.033257 0.029988 6.85421 3.76742 20.48741 -0.008869 -0.005158 0.027286 0.45408 5.26165 11.84966 -0.012286 0.033257 0.029988 3.12928 9.36601 18.15903 -0.012440 -0.014991 0.007688 3.67038 0.99903 14.14989 -0.004360 0.015927 -0.009809 6.73452 4.41572 18.15903 -0.012440 -0.014991 0.007688 0.06514 5.94933 14.14989 -0.004360 0.015927 -0.009809 2.02758 7.30090 18.89160 0.002047 -0.002403 0.001656 5.23767 2.26893 12.75970 0.017253 0.014086 0.009986 5.63281 2.35060 18.89160 0.002047 -0.002403 0.001656 1.63243 7.21922 12.75970 0.017253 0.014086 0.009986 1.19430 0.62939 16.57760 0.014020 -0.009814 0.009100 5.52820 8.73909 14.20982 0.027184 -0.052725 -0.078386 4.79954 5.57969 16.57760 0.014020 -0.009814 0.009100 1.92297 3.78880 14.20982 0.027184 -0.052725 -0.078386 1.91432 5.05658 16.65165 0.006002 0.030371 0.004373 4.95924 4.64327 13.85251 -0.012153 0.028462 0.037078 5.51955 0.10629 16.65165 0.006002 0.030371 0.004373 1.35401 9.59357 13.85251 -0.012153 0.028462 0.037078 0.61460 7.73965 15.89795 -0.016156 -0.002665 0.003246 6.77176 1.87257 14.72247 -0.011974 0.010737 -0.042176 4.21983 2.78936 15.89795 -0.016156 -0.002665 0.003246 3.16653 6.82287 14.72247 -0.011974 0.010737 -0.042176 1.20558 0.58825 20.67644 -0.000375 -0.026846 0.021135 1.16245 7.85556 21.97255 -0.011131 0.009437 0.010743 4.81082 5.53854 20.67644 -0.000375 -0.026846 0.021135 4.76769 2.90527 21.97255 -0.011131 0.009437 0.010743 1.68802 5.50597 20.70301 -0.009443 -0.005662 -0.009159 1.76489 2.93071 21.97556 0.026494 0.016096 0.029884 5.29326 0.55568 20.70301 -0.009443 -0.005662 -0.009159 5.37013 7.88100 21.97556 0.026494 0.016096 0.029884 3.26266 5.18691 23.11939 -0.006378 0.002347 0.003424 3.25633 3.39469 19.38421 0.011267 0.002260 -0.005152 6.86790 0.23661 23.11939 -0.006378 0.002347 0.003424 6.86157 8.34499 19.38421 0.011267 0.002260 -0.005152 0.95946 1.36398 17.17097 -0.003146 0.013102 0.004678 5.87661 8.19274 13.38162 -0.015094 0.023423 0.053979 4.56469 6.31427 17.17097 -0.003146 0.013102 0.004678 2.27137 3.24245 13.38162 -0.015094 0.023423 0.053979 1.91225 0.13568 17.02108 -0.004816 -0.005549 -0.001176 4.85707 9.37833 13.86596 -0.001123 -0.000279 -0.012078 5.51749 5.08597 17.02108 -0.004816 -0.005549 -0.001176 1.25184 4.42804 13.86596 -0.001123 -0.000279 -0.012078 1.20925 4.53517 16.22148 -0.021028 -0.010007 -0.015920 5.81896 5.14886 13.92783 -0.008548 -0.015307 -0.005963 4.81449 9.48546 16.22148 -0.021028 -0.010007 -0.015920 2.21373 0.19856 13.92783 -0.008548 -0.015307 -0.005963 1.56411 5.97649 16.61395 0.008965 -0.014660 0.002445 5.08373 3.86181 13.24229 0.017788 -0.017045 -0.017526 5.16934 1.02620 16.61395 0.008965 -0.014660 0.002445 1.47850 8.81211 13.24229 0.017788 -0.017045 -0.017526 1.53997 7.83797 15.57240 0.009373 0.009481 -0.004258 6.17671 1.98620 13.86716 0.027360 -0.003484 0.033891 5.14520 2.88767 15.57240 0.009373 0.009481 -0.004258 2.57148 6.93650 13.86716 0.027360 -0.003484 0.033891 0.26803 7.03830 15.20398 -0.002330 0.006117 0.009354 0.40217 2.33697 14.50944 -0.013574 -0.005670 0.004940 3.87327 2.08800 15.20398 -0.002330 0.006117 0.009354 4.00740 7.28727 14.50944 -0.013574 -0.005670 0.004940 1.05517 1.18083 19.87582 -0.000295 0.014956 -0.016557 1.11059 6.93377 21.60298 0.006994 -0.010428 -0.010182 4.66040 6.13112 19.87582 -0.000295 0.014956 -0.016557 4.71582 1.98348 21.60298 0.006994 -0.010428 -0.010182 2.02193 0.05135 20.48181 0.006220 -0.000608 -0.010977 2.00381 8.17418 21.53810 0.009436 0.007674 -0.001108 5.62716 5.00165 20.48181 0.006220 -0.000608 -0.010977 5.60905 3.22389 21.53810 0.009436 0.007674 -0.001108 0.87713 4.95864 20.50297 0.009198 0.009645 -0.010254 0.91721 3.22090 21.54324 -0.019281 0.012141 -0.012949 4.48236 0.00835 20.50297 0.009198 0.009645 -0.010254 4.52245 8.17120 21.54324 -0.019281 0.012141 -0.012949 1.85153 6.09284 19.88662 -0.007738 -0.012094 0.001921 1.78326 1.97794 21.70446 -0.008851 -0.013838 -0.000067 5.45676 1.14255 19.88662 -0.007738 -0.012094 0.001921 5.38849 6.92824 21.70446 -0.008851 -0.013838 -0.000067 2.69085 5.97228 23.19710 -0.005528 0.002328 0.000149 2.43661 3.20173 18.87250 0.001747 -0.003291 -0.002327 6.29609 1.02199 23.19710 -0.005528 0.002328 0.000149 6.04184 8.15203 18.87250 0.001747 -0.003291 -0.002327 -0.56479 -0.34409 23.86753 -0.009506 0.000687 -0.004099 0.43779 8.02165 18.88178 -0.007400 -0.001078 0.008740 3.04044 4.60620 23.86753 -0.009506 0.000687 -0.004099 4.04303 3.07135 18.88178 -0.007400 -0.001078 0.008740 ----------------------------------------------------------------------------------- total drift: 0.000826 0.001395 0.003309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8276243115 eV energy without entropy= -504.8276243115 energy(sigma->0) = -504.82762431 d Force = 0.6414447E-03[-0.206E-04, 0.130E-02] d Energy = 0.6462773E-03-0.483E-05 d Force =-0.2422574E+02[-0.242E+02,-0.242E+02] d Ewald =-0.2422574E+02-0.507E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8695006E-03 (-0.5350955E-01) number of electron 319.9999983 magnetization augmentation part 24.2835938 magnetization free energy = -0.499469132245E+03 energy without entropy= -0.499469132245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1075311E-02 (-0.1160923E-02) number of electron 319.9999983 magnetization augmentation part 24.2838437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 1.0768 free energy = -0.499470207556E+03 energy without entropy= -0.499470207556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5126993E-04 (-0.2742883E-04) number of electron 319.9999983 magnetization augmentation part 24.2841664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0001 1.8269 free energy = -0.499470156286E+03 energy without entropy= -0.499470156286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4333197E-06 (-0.1203104E-04) number of electron 319.9999983 magnetization augmentation part 24.2840432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.2438 1.0744 1.0744 free energy = -0.499470156719E+03 energy without entropy= -0.499470156719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 428( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5705384E-05 (-0.2365989E-05) number of electron 319.9999983 magnetization augmentation part 24.2840432 magnetization free energy = -0.499470162425E+03 energy without entropy= -0.499470162425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6602 2 -41.6602 3 -44.6580 4 -44.6580 5-100.1140 6 -96.1201 7-100.1140 8 -96.1201 9 -79.8737 10 -75.7793 11 -79.8737 12 -75.7793 13 -80.2207 14 -75.4054 15 -80.2207 16 -75.4054 17 -79.4511 18 -76.2298 19 -79.4511 20 -76.2298 21 -79.8018 22 -76.0271 23 -79.8018 24 -76.0271 25 -78.5614 26 -77.1608 27 -78.5614 28 -77.1608 29 -78.5436 30 -76.6738 31 -78.5436 32 -76.6738 33 -77.5683 34 -77.3370 35 -77.5683 36 -77.3370 37 -80.8023 38 -80.7472 39 -80.8023 40 -80.7472 41 -80.7458 42 -80.6222 43 -80.7458 44 -80.6222 45 -81.6177 46 -79.9257 47 -81.6177 48 -79.9257 49 -42.5219 50 -39.3832 51 -42.5219 52 -39.3832 53 -42.3113 54 -40.6608 55 -42.3113 56 -40.6608 57 -42.3442 58 -39.9149 59 -42.3442 60 -39.9149 61 -42.0950 62 -39.8321 63 -42.0950 64 -39.8321 65 -41.4077 66 -39.6881 67 -41.4077 68 -39.6881 69 -40.0199 70 -41.0783 71 -40.0199 72 -41.0783 73 -43.7703 74 -44.2026 75 -43.7703 76 -44.2026 77 -44.1747 78 -44.1368 79 -44.1747 80 -44.1368 81 -44.1018 82 -44.1088 83 -44.1018 84 -44.1088 85 -43.5185 86 -44.1072 87 -43.5185 88 -44.1072 89 -45.4221 90 -43.3242 91 -45.4221 92 -43.3242 93 -45.4469 94 -43.2615 95 -45.4469 96 -43.2615 E-fermi : -1.7265 XC(G=0): -4.2247 alpha+bet : -3.1374 Fermi energy: -1.7265478366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5672 2.00000 2 -28.5491 2.00000 3 -26.3211 2.00000 4 -26.3095 2.00000 5 -25.7548 2.00000 6 -25.6568 2.00000 7 -25.5648 2.00000 8 -25.4827 2.00000 9 -25.4587 2.00000 10 -25.2216 2.00000 11 -25.1093 2.00000 12 -25.0592 2.00000 13 -24.6541 2.00000 14 -24.6464 2.00000 15 -24.5365 2.00000 16 -24.5148 2.00000 17 -24.4211 2.00000 18 -24.4005 2.00000 19 -24.3699 2.00000 20 -24.3562 2.00000 21 -24.1798 2.00000 22 -24.0802 2.00000 23 -23.3539 2.00000 24 -23.3264 2.00000 25 -23.2444 2.00000 26 -23.2396 2.00000 27 -22.2048 2.00000 28 -22.2043 2.00000 29 -21.8601 2.00000 30 -21.8556 2.00000 31 -21.6977 2.00000 32 -21.6167 2.00000 33 -21.3497 2.00000 34 -21.2387 2.00000 35 -20.4733 2.00000 36 -20.4055 2.00000 37 -20.3723 2.00000 38 -20.3401 2.00000 39 -20.1863 2.00000 40 -20.1170 2.00000 41 -14.8661 2.00000 42 -14.4820 2.00000 43 -14.1564 2.00000 44 -14.1304 2.00000 45 -13.8888 2.00000 46 -13.7711 2.00000 47 -13.5148 2.00000 48 -13.1833 2.00000 49 -12.9858 2.00000 50 -12.8640 2.00000 51 -12.8615 2.00000 52 -12.8591 2.00000 53 -12.6442 2.00000 54 -12.6136 2.00000 55 -12.0610 2.00000 56 -11.8775 2.00000 57 -11.8307 2.00000 58 -11.6839 2.00000 59 -11.6403 2.00000 60 -11.3248 2.00000 61 -11.2950 2.00000 62 -11.2493 2.00000 63 -11.1049 2.00000 64 -10.9661 2.00000 65 -10.8561 2.00000 66 -10.7722 2.00000 67 -10.7556 2.00000 68 -10.7082 2.00000 69 -10.6065 2.00000 70 -10.5336 2.00000 71 -10.4093 2.00000 72 -10.3097 2.00000 73 -10.2182 2.00000 74 -10.0896 2.00000 75 -10.0542 2.00000 76 -10.0530 2.00000 77 -10.0299 2.00000 78 -9.7924 2.00000 79 -9.7718 2.00000 80 -9.7445 2.00000 81 -9.7367 2.00000 82 -9.6588 2.00000 83 -9.6306 2.00000 84 -9.5205 2.00000 85 -9.1924 2.00000 86 -8.8997 2.00000 87 -8.7938 2.00000 88 -8.6913 2.00000 89 -8.5511 2.00000 90 -8.5088 2.00000 91 -8.4857 2.00000 92 -8.3881 2.00000 93 -8.3818 2.00000 94 -8.3221 2.00000 95 -8.2566 2.00000 96 -8.2531 2.00000 97 -8.1471 2.00000 98 -8.1085 2.00000 99 -8.0170 2.00000 100 -7.9954 2.00000 101 -7.9506 2.00000 102 -7.9389 2.00000 103 -7.9265 2.00000 104 -7.9242 2.00000 105 -7.8685 2.00000 106 -7.8532 2.00000 107 -7.7843 2.00000 108 -7.7766 2.00000 109 -7.7509 2.00000 110 -7.5721 2.00000 111 -7.5696 2.00000 112 -7.5354 2.00000 113 -7.5123 2.00000 114 -7.3621 2.00000 115 -7.2179 2.00000 116 -6.9970 2.00000 117 -6.8634 2.00000 118 -6.8257 2.00000 119 -6.8221 2.00000 120 -6.7852 2.00000 121 -6.7328 2.00000 122 -6.7000 2.00000 123 -6.5569 2.00000 124 -6.5504 2.00000 125 -6.3782 2.00000 126 -6.3638 2.00000 127 -6.2777 2.00000 128 -6.2692 2.00000 129 -6.2199 2.00000 130 -6.1164 2.00000 131 -6.0758 2.00000 132 -6.0159 2.00000 133 -5.4354 2.00000 134 -5.3947 2.00000 135 -5.3773 2.00000 136 -5.2689 2.00000 137 -5.1160 2.00000 138 -5.0511 2.00000 139 -4.9203 2.00000 140 -4.7956 2.00000 141 -4.5694 2.00000 142 -4.5469 2.00000 143 -4.5050 2.00000 144 -4.3390 2.00000 145 -4.3290 2.00000 146 -4.2395 2.00000 147 -4.0017 2.00000 148 -3.9758 2.00000 149 -3.8884 2.00000 150 -3.8738 2.00000 151 -3.7804 2.00000 152 -3.7636 2.00000 153 -3.5848 2.00000 154 -3.4742 2.00000 155 -2.5360 2.00000 156 -2.4831 2.00000 157 -2.3332 2.00000 158 -2.2276 2.00000 159 -2.0350 2.00000 160 -2.0142 2.00000 161 -1.4474 0.00000 162 -0.1987 0.00000 163 0.0401 0.00000 164 0.4528 0.00000 165 1.0306 0.00000 166 1.2719 0.00000 167 1.6531 0.00000 168 1.8463 0.00000 169 1.9560 0.00000 170 1.9954 0.00000 171 2.0526 0.00000 172 2.3310 0.00000 173 2.4607 0.00000 174 2.4635 0.00000 175 2.6505 0.00000 176 2.7768 0.00000 177 2.9025 0.00000 178 2.9077 0.00000 179 2.9479 0.00000 180 2.9969 0.00000 181 3.0232 0.00000 182 3.1894 0.00000 183 3.2606 0.00000 184 3.3204 0.00000 185 3.4450 0.00000 186 3.4678 0.00000 187 3.5342 0.00000 188 3.7086 0.00000 189 3.7553 0.00000 190 3.7784 0.00000 191 3.8526 0.00000 192 3.9565 0.00000 193 4.1054 0.00000 194 4.1198 0.00000 195 4.1650 0.00000 196 4.2066 0.00000 197 4.2533 0.00000 198 4.4590 0.00000 199 4.4816 0.00000 200 4.5541 0.00000 201 4.7497 0.00000 202 5.0581 0.00000 203 5.0601 0.00000 204 5.0753 0.00000 205 5.1415 0.00000 206 5.2039 0.00000 207 5.2094 0.00000 208 5.3073 0.00000 209 5.3255 0.00000 210 5.3768 0.00000 211 5.4475 0.00000 212 5.4905 0.00000 213 5.5189 0.00000 214 5.5551 0.00000 215 5.6208 0.00000 216 5.6604 0.00000 217 5.7181 0.00000 218 5.7787 0.00000 219 5.7934 0.00000 220 5.8209 0.00000 221 5.8360 0.00000 222 5.9318 0.00000 223 5.9879 0.00000 224 6.0352 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5606 2.00000 2 -28.5515 2.00000 3 -26.3177 2.00000 4 -26.3119 2.00000 5 -25.7365 2.00000 6 -25.6902 2.00000 7 -25.5404 2.00000 8 -25.5014 2.00000 9 -25.4099 2.00000 10 -25.2926 2.00000 11 -25.1010 2.00000 12 -25.0770 2.00000 13 -24.7054 2.00000 14 -24.6939 2.00000 15 -24.5303 2.00000 16 -24.5194 2.00000 17 -24.4766 2.00000 18 -24.4613 2.00000 19 -24.2505 2.00000 20 -24.2196 2.00000 21 -24.1590 2.00000 22 -24.0839 2.00000 23 -23.3495 2.00000 24 -23.3359 2.00000 25 -23.2417 2.00000 26 -23.2395 2.00000 27 -22.2013 2.00000 28 -22.2007 2.00000 29 -21.8969 2.00000 30 -21.8953 2.00000 31 -21.6473 2.00000 32 -21.6073 2.00000 33 -21.3124 2.00000 34 -21.2597 2.00000 35 -20.4531 2.00000 36 -20.4148 2.00000 37 -20.3759 2.00000 38 -20.3641 2.00000 39 -20.1645 2.00000 40 -20.1299 2.00000 41 -14.8383 2.00000 42 -14.6655 2.00000 43 -14.1504 2.00000 44 -14.1365 2.00000 45 -13.8955 2.00000 46 -13.8221 2.00000 47 -13.3758 2.00000 48 -13.2944 2.00000 49 -13.1179 2.00000 50 -13.0785 2.00000 51 -12.8224 2.00000 52 -12.7993 2.00000 53 -12.6039 2.00000 54 -12.5431 2.00000 55 -11.9897 2.00000 56 -11.9573 2.00000 57 -11.6296 2.00000 58 -11.5499 2.00000 59 -11.5387 2.00000 60 -11.3010 2.00000 61 -11.2770 2.00000 62 -11.2639 2.00000 63 -11.0427 2.00000 64 -10.9589 2.00000 65 -10.8656 2.00000 66 -10.8390 2.00000 67 -10.7860 2.00000 68 -10.6698 2.00000 69 -10.5715 2.00000 70 -10.5126 2.00000 71 -10.3190 2.00000 72 -10.2701 2.00000 73 -10.1399 2.00000 74 -10.1200 2.00000 75 -10.0820 2.00000 76 -10.0444 2.00000 77 -10.0212 2.00000 78 -9.9967 2.00000 79 -9.7540 2.00000 80 -9.7439 2.00000 81 -9.7276 2.00000 82 -9.6248 2.00000 83 -9.5737 2.00000 84 -9.4804 2.00000 85 -9.1606 2.00000 86 -8.9318 2.00000 87 -8.8438 2.00000 88 -8.7270 2.00000 89 -8.6051 2.00000 90 -8.5683 2.00000 91 -8.3894 2.00000 92 -8.3765 2.00000 93 -8.3347 2.00000 94 -8.3208 2.00000 95 -8.2487 2.00000 96 -8.2143 2.00000 97 -8.1642 2.00000 98 -8.1308 2.00000 99 -8.0903 2.00000 100 -8.0559 2.00000 101 -8.0458 2.00000 102 -8.0031 2.00000 103 -7.9794 2.00000 104 -7.8742 2.00000 105 -7.8653 2.00000 106 -7.8134 2.00000 107 -7.7903 2.00000 108 -7.7264 2.00000 109 -7.6814 2.00000 110 -7.6032 2.00000 111 -7.5557 2.00000 112 -7.5553 2.00000 113 -7.5104 2.00000 114 -7.5100 2.00000 115 -7.1443 2.00000 116 -7.0823 2.00000 117 -6.8652 2.00000 118 -6.8594 2.00000 119 -6.7977 2.00000 120 -6.7496 2.00000 121 -6.7417 2.00000 122 -6.7130 2.00000 123 -6.4695 2.00000 124 -6.4661 2.00000 125 -6.3926 2.00000 126 -6.3711 2.00000 127 -6.3257 2.00000 128 -6.2439 2.00000 129 -6.2176 2.00000 130 -6.2046 2.00000 131 -6.1286 2.00000 132 -6.1071 2.00000 133 -5.4692 2.00000 134 -5.4410 2.00000 135 -5.3512 2.00000 136 -5.2766 2.00000 137 -5.0823 2.00000 138 -5.0473 2.00000 139 -4.8884 2.00000 140 -4.8402 2.00000 141 -4.5664 2.00000 142 -4.5583 2.00000 143 -4.4388 2.00000 144 -4.3694 2.00000 145 -4.3378 2.00000 146 -4.3090 2.00000 147 -4.0157 2.00000 148 -4.0117 2.00000 149 -3.8669 2.00000 150 -3.8427 2.00000 151 -3.7833 2.00000 152 -3.7831 2.00000 153 -3.5481 2.00000 154 -3.4922 2.00000 155 -2.5099 2.00000 156 -2.4850 2.00000 157 -2.3040 2.00000 158 -2.2517 2.00000 159 -2.0363 2.00000 160 -2.0263 2.00000 161 -1.0892 0.00000 162 -0.3673 0.00000 163 0.3781 0.00000 164 0.5915 0.00000 165 0.7362 0.00000 166 1.2778 0.00000 167 1.4598 0.00000 168 1.7099 0.00000 169 1.8770 0.00000 170 1.9277 0.00000 171 2.1839 0.00000 172 2.3591 0.00000 173 2.4671 0.00000 174 2.5082 0.00000 175 2.5831 0.00000 176 2.7110 0.00000 177 2.8735 0.00000 178 2.8779 0.00000 179 3.0427 0.00000 180 3.0867 0.00000 181 3.1078 0.00000 182 3.1679 0.00000 183 3.3211 0.00000 184 3.3670 0.00000 185 3.4159 0.00000 186 3.4784 0.00000 187 3.5301 0.00000 188 3.5646 0.00000 189 3.7811 0.00000 190 3.8647 0.00000 191 3.9679 0.00000 192 3.9892 0.00000 193 4.2347 0.00000 194 4.2790 0.00000 195 4.3437 0.00000 196 4.3725 0.00000 197 4.3741 0.00000 198 4.4979 0.00000 199 4.6161 0.00000 200 4.6398 0.00000 201 4.7554 0.00000 202 4.7841 0.00000 203 4.8825 0.00000 204 5.0131 0.00000 205 5.0487 0.00000 206 5.0985 0.00000 207 5.1354 0.00000 208 5.2534 0.00000 209 5.2595 0.00000 210 5.3556 0.00000 211 5.4072 0.00000 212 5.4135 0.00000 213 5.5767 0.00000 214 5.5860 0.00000 215 5.6633 0.00000 216 5.6982 0.00000 217 5.7350 0.00000 218 5.7590 0.00000 219 5.8087 0.00000 220 5.8217 0.00000 221 5.8754 0.00000 222 5.9052 0.00000 223 6.0113 0.00000 224 6.0454 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5582 2.00000 2 -28.5582 2.00000 3 -26.3152 2.00000 4 -26.3152 2.00000 5 -25.7011 2.00000 6 -25.7011 2.00000 7 -25.5806 2.00000 8 -25.5806 2.00000 9 -25.2582 2.00000 10 -25.2582 2.00000 11 -25.1196 2.00000 12 -25.1196 2.00000 13 -24.6486 2.00000 14 -24.6486 2.00000 15 -24.5257 2.00000 16 -24.5257 2.00000 17 -24.4100 2.00000 18 -24.4100 2.00000 19 -24.3637 2.00000 20 -24.3637 2.00000 21 -24.1260 2.00000 22 -24.1260 2.00000 23 -23.3407 2.00000 24 -23.3407 2.00000 25 -23.2419 2.00000 26 -23.2419 2.00000 27 -22.2046 2.00000 28 -22.2046 2.00000 29 -21.8590 2.00000 30 -21.8590 2.00000 31 -21.6558 2.00000 32 -21.6558 2.00000 33 -21.2980 2.00000 34 -21.2980 2.00000 35 -20.4361 2.00000 36 -20.4361 2.00000 37 -20.3544 2.00000 38 -20.3544 2.00000 39 -20.1529 2.00000 40 -20.1529 2.00000 41 -14.7243 2.00000 42 -14.7243 2.00000 43 -14.1415 2.00000 44 -14.1415 2.00000 45 -13.6613 2.00000 46 -13.6613 2.00000 47 -13.4861 2.00000 48 -13.4861 2.00000 49 -12.9418 2.00000 50 -12.9418 2.00000 51 -12.8339 2.00000 52 -12.8339 2.00000 53 -12.6745 2.00000 54 -12.6745 2.00000 55 -11.9296 2.00000 56 -11.9296 2.00000 57 -11.7005 2.00000 58 -11.7005 2.00000 59 -11.5156 2.00000 60 -11.5156 2.00000 61 -11.2899 2.00000 62 -11.2899 2.00000 63 -11.0049 2.00000 64 -11.0049 2.00000 65 -10.8396 2.00000 66 -10.8396 2.00000 67 -10.7798 2.00000 68 -10.7798 2.00000 69 -10.5742 2.00000 70 -10.5742 2.00000 71 -10.3489 2.00000 72 -10.3489 2.00000 73 -10.1283 2.00000 74 -10.1283 2.00000 75 -10.0652 2.00000 76 -10.0652 2.00000 77 -9.8624 2.00000 78 -9.8624 2.00000 79 -9.7695 2.00000 80 -9.7695 2.00000 81 -9.6927 2.00000 82 -9.6927 2.00000 83 -9.6066 2.00000 84 -9.6066 2.00000 85 -9.0247 2.00000 86 -9.0247 2.00000 87 -8.7223 2.00000 88 -8.7223 2.00000 89 -8.5314 2.00000 90 -8.5314 2.00000 91 -8.4773 2.00000 92 -8.4773 2.00000 93 -8.3340 2.00000 94 -8.3340 2.00000 95 -8.2151 2.00000 96 -8.2151 2.00000 97 -8.1598 2.00000 98 -8.1598 2.00000 99 -8.0428 2.00000 100 -8.0428 2.00000 101 -7.9995 2.00000 102 -7.9995 2.00000 103 -7.8800 2.00000 104 -7.8800 2.00000 105 -7.7996 2.00000 106 -7.7996 2.00000 107 -7.7587 2.00000 108 -7.7587 2.00000 109 -7.6455 2.00000 110 -7.6455 2.00000 111 -7.5364 2.00000 112 -7.5364 2.00000 113 -7.5091 2.00000 114 -7.5091 2.00000 115 -7.1521 2.00000 116 -7.1521 2.00000 117 -6.9055 2.00000 118 -6.9055 2.00000 119 -6.7651 2.00000 120 -6.7651 2.00000 121 -6.7290 2.00000 122 -6.7290 2.00000 123 -6.4859 2.00000 124 -6.4859 2.00000 125 -6.3497 2.00000 126 -6.3497 2.00000 127 -6.2512 2.00000 128 -6.2512 2.00000 129 -6.2149 2.00000 130 -6.2149 2.00000 131 -6.0515 2.00000 132 -6.0515 2.00000 133 -5.3931 2.00000 134 -5.3931 2.00000 135 -5.3227 2.00000 136 -5.3227 2.00000 137 -5.0914 2.00000 138 -5.0914 2.00000 139 -4.8500 2.00000 140 -4.8500 2.00000 141 -4.5465 2.00000 142 -4.5465 2.00000 143 -4.3944 2.00000 144 -4.3944 2.00000 145 -4.3358 2.00000 146 -4.3358 2.00000 147 -4.0033 2.00000 148 -4.0033 2.00000 149 -3.8493 2.00000 150 -3.8493 2.00000 151 -3.8025 2.00000 152 -3.8025 2.00000 153 -3.5241 2.00000 154 -3.5241 2.00000 155 -2.5021 2.00000 156 -2.5021 2.00000 157 -2.2802 2.00000 158 -2.2802 2.00000 159 -2.0293 2.00000 160 -2.0293 2.00000 161 -1.0080 0.00000 162 -1.0080 0.00000 163 0.4344 0.00000 164 0.4344 0.00000 165 1.2776 0.00000 166 1.2776 0.00000 167 1.6000 0.00000 168 1.6000 0.00000 169 1.9915 0.00000 170 1.9915 0.00000 171 2.2189 0.00000 172 2.2189 0.00000 173 2.5281 0.00000 174 2.5281 0.00000 175 2.6592 0.00000 176 2.6592 0.00000 177 2.8963 0.00000 178 2.8963 0.00000 179 2.9760 0.00000 180 2.9760 0.00000 181 3.1010 0.00000 182 3.1010 0.00000 183 3.2187 0.00000 184 3.2187 0.00000 185 3.4857 0.00000 186 3.4857 0.00000 187 3.5723 0.00000 188 3.5723 0.00000 189 3.6770 0.00000 190 3.6770 0.00000 191 3.8959 0.00000 192 3.8959 0.00000 193 4.2738 0.00000 194 4.2738 0.00000 195 4.3681 0.00000 196 4.3681 0.00000 197 4.4812 0.00000 198 4.4812 0.00000 199 4.6133 0.00000 200 4.6133 0.00000 201 4.8367 0.00000 202 4.8367 0.00000 203 4.9174 0.00000 204 4.9174 0.00000 205 5.0028 0.00000 206 5.0028 0.00000 207 5.2216 0.00000 208 5.2216 0.00000 209 5.2819 0.00000 210 5.2819 0.00000 211 5.4591 0.00000 212 5.4591 0.00000 213 5.5070 0.00000 214 5.5070 0.00000 215 5.6046 0.00000 216 5.6046 0.00000 217 5.7465 0.00000 218 5.7465 0.00000 219 5.8904 0.00000 220 5.8904 0.00000 221 5.9321 0.00000 222 5.9321 0.00000 223 6.0316 0.00000 224 6.0316 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5561 2.00000 2 -28.5560 2.00000 3 -26.3157 2.00000 4 -26.3135 2.00000 5 -25.6962 2.00000 6 -25.6795 2.00000 7 -25.6084 2.00000 8 -25.5938 2.00000 9 -25.2495 2.00000 10 -25.2396 2.00000 11 -25.1407 2.00000 12 -25.1362 2.00000 13 -24.7129 2.00000 14 -24.7052 2.00000 15 -24.5258 2.00000 16 -24.5239 2.00000 17 -24.4740 2.00000 18 -24.4583 2.00000 19 -24.2380 2.00000 20 -24.2354 2.00000 21 -24.1160 2.00000 22 -24.1157 2.00000 23 -23.3486 2.00000 24 -23.3361 2.00000 25 -23.2411 2.00000 26 -23.2411 2.00000 27 -22.2023 2.00000 28 -22.1999 2.00000 29 -21.9051 2.00000 30 -21.8926 2.00000 31 -21.6381 2.00000 32 -21.6041 2.00000 33 -21.3151 2.00000 34 -21.2635 2.00000 35 -20.4554 2.00000 36 -20.4154 2.00000 37 -20.3720 2.00000 38 -20.3655 2.00000 39 -20.1696 2.00000 40 -20.1241 2.00000 41 -14.7819 2.00000 42 -14.7578 2.00000 43 -14.1479 2.00000 44 -14.1355 2.00000 45 -13.7703 2.00000 46 -13.7651 2.00000 47 -13.4429 2.00000 48 -13.4092 2.00000 49 -13.1211 2.00000 50 -13.0859 2.00000 51 -12.8414 2.00000 52 -12.8045 2.00000 53 -12.5807 2.00000 54 -12.5729 2.00000 55 -11.8869 2.00000 56 -11.8023 2.00000 57 -11.7136 2.00000 58 -11.6904 2.00000 59 -11.4874 2.00000 60 -11.3332 2.00000 61 -11.3291 2.00000 62 -11.1781 2.00000 63 -11.0302 2.00000 64 -10.9649 2.00000 65 -10.8802 2.00000 66 -10.8464 2.00000 67 -10.8081 2.00000 68 -10.6935 2.00000 69 -10.6201 2.00000 70 -10.4322 2.00000 71 -10.3034 2.00000 72 -10.2397 2.00000 73 -10.1254 2.00000 74 -10.1238 2.00000 75 -10.0758 2.00000 76 -10.0292 2.00000 77 -10.0284 2.00000 78 -9.9865 2.00000 79 -9.7257 2.00000 80 -9.7252 2.00000 81 -9.7036 2.00000 82 -9.6878 2.00000 83 -9.5678 2.00000 84 -9.5536 2.00000 85 -9.1083 2.00000 86 -9.0665 2.00000 87 -8.7719 2.00000 88 -8.7653 2.00000 89 -8.6464 2.00000 90 -8.5798 2.00000 91 -8.3922 2.00000 92 -8.3616 2.00000 93 -8.3257 2.00000 94 -8.3081 2.00000 95 -8.2392 2.00000 96 -8.2112 2.00000 97 -8.1555 2.00000 98 -8.1521 2.00000 99 -8.1320 2.00000 100 -8.0940 2.00000 101 -8.0197 2.00000 102 -8.0033 2.00000 103 -7.9088 2.00000 104 -7.8797 2.00000 105 -7.8034 2.00000 106 -7.7995 2.00000 107 -7.7046 2.00000 108 -7.6863 2.00000 109 -7.6766 2.00000 110 -7.6136 2.00000 111 -7.6038 2.00000 112 -7.5350 2.00000 113 -7.5155 2.00000 114 -7.4724 2.00000 115 -7.2403 2.00000 116 -7.0884 2.00000 117 -7.0173 2.00000 118 -6.8058 2.00000 119 -6.8004 2.00000 120 -6.7521 2.00000 121 -6.7412 2.00000 122 -6.6796 2.00000 123 -6.5096 2.00000 124 -6.4192 2.00000 125 -6.4034 2.00000 126 -6.3331 2.00000 127 -6.3315 2.00000 128 -6.2631 2.00000 129 -6.2184 2.00000 130 -6.2177 2.00000 131 -6.1144 2.00000 132 -6.1124 2.00000 133 -5.4983 2.00000 134 -5.4069 2.00000 135 -5.3376 2.00000 136 -5.2596 2.00000 137 -5.0742 2.00000 138 -5.0462 2.00000 139 -4.9044 2.00000 140 -4.8601 2.00000 141 -4.5867 2.00000 142 -4.4980 2.00000 143 -4.4661 2.00000 144 -4.3952 2.00000 145 -4.3185 2.00000 146 -4.3083 2.00000 147 -4.0101 2.00000 148 -4.0042 2.00000 149 -3.8936 2.00000 150 -3.8269 2.00000 151 -3.7954 2.00000 152 -3.7901 2.00000 153 -3.5323 2.00000 154 -3.4932 2.00000 155 -2.5187 2.00000 156 -2.4838 2.00000 157 -2.3169 2.00000 158 -2.2342 2.00000 159 -2.0410 2.00000 160 -2.0174 2.00000 161 -0.7742 0.00000 162 -0.7057 0.00000 163 0.3210 0.00000 164 0.3222 0.00000 165 1.0507 0.00000 166 1.0605 0.00000 167 1.5496 0.00000 168 1.7299 0.00000 169 2.0634 0.00000 170 2.1106 0.00000 171 2.2708 0.00000 172 2.3422 0.00000 173 2.4355 0.00000 174 2.5611 0.00000 175 2.7065 0.00000 176 2.7263 0.00000 177 2.8065 0.00000 178 2.9201 0.00000 179 3.0530 0.00000 180 3.1180 0.00000 181 3.1218 0.00000 182 3.1631 0.00000 183 3.2680 0.00000 184 3.2957 0.00000 185 3.3599 0.00000 186 3.4727 0.00000 187 3.5363 0.00000 188 3.5779 0.00000 189 3.6651 0.00000 190 3.7033 0.00000 191 3.9475 0.00000 192 3.9675 0.00000 193 4.1549 0.00000 194 4.1637 0.00000 195 4.3028 0.00000 196 4.4072 0.00000 197 4.5271 0.00000 198 4.5381 0.00000 199 4.6629 0.00000 200 4.6813 0.00000 201 4.7840 0.00000 202 4.8256 0.00000 203 4.8608 0.00000 204 4.9495 0.00000 205 4.9519 0.00000 206 4.9978 0.00000 207 5.0878 0.00000 208 5.1731 0.00000 209 5.1985 0.00000 210 5.3276 0.00000 211 5.4175 0.00000 212 5.4684 0.00000 213 5.5687 0.00000 214 5.5924 0.00000 215 5.6259 0.00000 216 5.6362 0.00000 217 5.6660 0.00000 218 5.7177 0.00000 219 5.7688 0.00000 220 5.8434 0.00000 221 5.8467 0.00000 222 5.9097 0.00000 223 5.9242 0.00000 224 5.9695 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.021 -0.001 0.005 -0.004 0.008 0.016 -0.011 -0.016 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.006 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288878 Edisp (eV): -5.35830 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79742.24389 80174.99201-86707.18843 -378.85926 364.96542 333.77567 Hartree 84521.04181 84851.98956-78921.83246 -205.36143 173.77039 199.57501 E(xc) -1470.80087 -1470.13449 -1473.65075 -0.89117 1.00981 0.89563 Local ************************161265.68080 552.93044 -499.71189 -507.20346 n-local -843.17454 -834.67967 -857.17600 -2.31211 0.50399 0.89177 augment 207.57628 208.35076 219.80371 1.99766 -2.55132 -1.57108 Kinetic 6076.62303 6073.38015 6264.67881 32.81091 -37.60193 -26.74735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80640 -6.67368 -5.93245 0.12288 -0.07573 -0.01472 ------------------------------------------------------------------------------------- Total 3.51506 0.42916 -2.87813 0.43792 0.30872 -0.39853 in kB 3.03421 0.37045 -2.48441 0.37801 0.26649 -0.34401 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.373E+01 0.336E+00 0.147E+03 -.295E+01 -.128E-01 -.148E+03 -.765E+00 -.316E+00 0.139E+01 0.812E-04 -.127E-03 0.108E-04 0.373E+01 0.336E+00 0.147E+03 -.295E+01 -.128E-01 -.148E+03 -.765E+00 -.316E+00 0.139E+01 0.812E-04 -.127E-03 0.108E-04 -.178E+01 0.101E+01 -.283E+03 0.158E+01 -.163E+01 0.282E+03 0.212E+00 0.645E+00 0.108E+01 -.191E-03 -.518E-04 -.185E-02 -.178E+01 0.101E+01 -.283E+03 0.158E+01 -.163E+01 0.282E+03 0.212E+00 0.645E+00 0.108E+01 -.191E-03 -.518E-04 -.185E-02 -.536E+01 -.445E+01 -.293E+03 0.435E+01 0.607E+01 0.287E+03 0.102E+01 -.162E+01 0.589E+01 0.108E-02 0.988E-03 -.163E-02 0.344E+01 0.384E+01 0.996E+03 -.454E+01 -.673E+01 -.100E+04 0.110E+01 0.289E+01 0.580E+01 -.215E-02 0.125E-03 -.208E-02 -.536E+01 -.445E+01 -.293E+03 0.435E+01 0.607E+01 0.287E+03 0.102E+01 -.162E+01 0.589E+01 0.108E-02 0.988E-03 -.163E-02 0.344E+01 0.384E+01 0.996E+03 -.454E+01 -.673E+01 -.100E+04 0.110E+01 0.289E+01 0.580E+01 -.215E-02 0.125E-03 -.208E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.919E+01 0.239E-03 0.383E-03 -.135E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.204E+02 -.240E-02 0.209E-02 -.160E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.919E+01 0.239E-03 0.383E-03 -.135E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.204E+02 -.240E-02 0.209E-02 -.160E-02 -.684E+01 -.850E+02 -.872E+03 0.787E+01 0.953E+02 0.902E+03 -.104E+01 -.103E+02 -.306E+02 -.270E-03 -.164E-03 -.351E-02 -.202E+02 0.236E+03 0.125E+04 0.242E+02 -.279E+03 -.128E+04 -.403E+01 0.425E+02 0.321E+02 0.213E-02 -.178E-02 0.701E-03 -.684E+01 -.850E+02 -.872E+03 0.787E+01 0.953E+02 0.902E+03 -.104E+01 -.103E+02 -.306E+02 -.270E-03 -.164E-03 -.351E-02 -.202E+02 0.236E+03 0.125E+04 0.242E+02 -.279E+03 -.128E+04 -.403E+01 0.425E+02 0.321E+02 0.213E-02 -.178E-02 0.701E-03 -.250E+01 -.208E+03 0.228E+02 0.274E+01 0.250E+03 -.525E+02 -.270E+00 -.416E+02 0.298E+02 0.911E-03 -.584E-03 -.587E-03 0.644E+02 0.998E+02 0.476E+03 -.700E+02 -.113E+03 -.446E+03 0.559E+01 0.135E+02 -.298E+02 -.744E-03 0.951E-03 0.809E-03 -.250E+01 -.208E+03 0.228E+02 0.274E+01 0.250E+03 -.525E+02 -.270E+00 -.416E+02 0.298E+02 0.911E-03 -.584E-03 -.587E-03 0.644E+02 0.998E+02 0.476E+03 -.700E+02 -.113E+03 -.446E+03 0.559E+01 0.135E+02 -.298E+02 -.744E-03 0.951E-03 0.809E-03 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.135E-02 -.371E-03 -.239E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.169E-02 0.210E-03 0.231E-03 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.135E-02 -.371E-03 -.239E-02 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.169E-02 0.210E-03 0.231E-03 -.101E+02 -.166E+02 0.200E+03 -.284E+01 0.992E+01 -.236E+03 0.129E+02 0.663E+01 0.358E+02 0.193E-02 -.230E-03 0.706E-03 0.212E+02 0.277E+02 0.606E+03 -.125E+02 -.390E+02 -.579E+03 -.877E+01 0.112E+02 -.273E+02 0.418E-02 -.405E-02 -.219E-02 -.101E+02 -.166E+02 0.200E+03 -.284E+01 0.992E+01 -.236E+03 0.129E+02 0.663E+01 0.358E+02 0.193E-02 -.230E-03 0.706E-03 0.212E+02 0.277E+02 0.606E+03 -.125E+02 -.390E+02 -.579E+03 -.877E+01 0.112E+02 -.273E+02 0.418E-02 -.405E-02 -.219E-02 -.329E+02 0.422E+02 0.949E+02 0.674E+02 -.553E+02 -.741E+02 -.345E+02 0.131E+02 -.209E+02 0.310E-03 -.250E-02 0.166E-03 0.478E+02 -.547E+02 0.756E+03 -.724E+02 0.637E+02 -.747E+03 0.246E+02 -.905E+01 -.910E+01 0.114E-02 0.107E-02 0.238E-04 -.329E+02 0.422E+02 0.949E+02 0.674E+02 -.553E+02 -.741E+02 -.345E+02 0.131E+02 -.209E+02 0.310E-03 -.250E-02 0.166E-03 0.478E+02 -.547E+02 0.756E+03 -.724E+02 0.637E+02 -.747E+03 0.246E+02 -.905E+01 -.910E+01 0.114E-02 0.107E-02 0.238E-04 0.534E+02 -.298E+02 0.179E+03 -.751E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.152E-02 0.328E-03 0.154E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.463E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.263E-02 0.105E-02 0.410E-03 0.534E+02 -.298E+02 0.179E+03 -.751E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.152E-02 0.328E-03 0.154E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.463E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.263E-02 0.105E-02 0.410E-03 0.717E+00 -.476E+01 -.772E+03 -.184E+02 0.678E+01 0.800E+03 0.177E+02 -.200E+01 -.280E+02 -.367E-03 -.119E-02 -.275E-02 0.372E+02 0.178E+01 -.109E+04 -.575E+02 0.142E+02 0.112E+04 0.202E+02 -.160E+02 -.292E+02 -.108E-02 -.439E-03 -.727E-02 0.717E+00 -.476E+01 -.772E+03 -.184E+02 0.678E+01 0.800E+03 0.177E+02 -.200E+01 -.280E+02 -.367E-03 -.119E-02 -.275E-02 0.372E+02 0.178E+01 -.109E+04 -.575E+02 0.142E+02 0.112E+04 0.202E+02 -.160E+02 -.292E+02 -.108E-02 -.439E-03 -.727E-02 0.128E+01 -.528E+00 -.773E+03 0.158E+02 0.328E+01 0.800E+03 -.171E+02 -.273E+01 -.266E+02 -.264E-02 -.250E-02 -.462E-02 -.346E+02 0.954E+01 -.109E+04 0.561E+02 0.837E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.210E-02 0.278E-02 -.465E-02 0.128E+01 -.528E+00 -.773E+03 0.158E+02 0.328E+01 0.800E+03 -.171E+02 -.273E+01 -.266E+02 -.264E-02 -.250E-02 -.462E-02 -.346E+02 0.954E+01 -.109E+04 0.561E+02 0.837E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.210E-02 0.278E-02 -.465E-02 -.419E+02 -.170E+02 -.111E+04 0.745E+02 0.123E+02 0.109E+04 -.326E+02 0.461E+01 0.264E+02 -.597E-02 0.508E-02 -.865E-02 0.392E+01 -.683E+01 -.400E+03 -.253E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 -.503E-03 -.155E-03 -.218E-02 -.419E+02 -.170E+02 -.111E+04 0.745E+02 0.123E+02 0.109E+04 -.326E+02 0.461E+01 0.264E+02 -.597E-02 0.508E-02 -.865E-02 0.392E+01 -.683E+01 -.400E+03 -.253E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 -.503E-03 -.155E-03 -.218E-02 0.124E+02 -.538E+02 -.235E+02 -.145E+02 0.602E+02 0.285E+02 0.212E+01 -.639E+01 -.495E+01 0.870E-04 0.880E-04 0.398E-04 0.221E+01 0.121E+02 0.173E+03 -.479E+00 -.149E+02 -.177E+03 -.175E+01 0.282E+01 0.428E+01 0.871E-04 -.246E-03 -.380E-03 0.124E+02 -.538E+02 -.235E+02 -.145E+02 0.602E+02 0.285E+02 0.212E+01 -.639E+01 -.495E+01 0.870E-04 0.880E-04 0.398E-04 0.221E+01 0.121E+02 0.173E+03 -.479E+00 -.149E+02 -.177E+03 -.175E+01 0.282E+01 0.428E+01 0.871E-04 -.246E-03 -.380E-03 -.486E+02 0.281E+02 -.675E+01 0.547E+02 -.323E+02 0.103E+02 -.608E+01 0.425E+01 -.355E+01 0.778E-04 0.169E-04 -.187E-04 0.418E+02 -.243E+02 0.143E+03 -.473E+02 0.293E+02 -.146E+03 0.540E+01 -.507E+01 0.269E+01 -.122E-03 -.590E-04 -.296E-03 -.486E+02 0.281E+02 -.675E+01 0.547E+02 -.323E+02 0.103E+02 -.608E+01 0.425E+01 -.355E+01 0.778E-04 0.169E-04 -.187E-04 0.418E+02 -.243E+02 0.143E+03 -.473E+02 0.293E+02 -.146E+03 0.540E+01 -.507E+01 0.269E+01 -.122E-03 -.590E-04 -.296E-03 0.567E+02 0.470E+02 0.658E+02 -.626E+02 -.515E+02 -.694E+02 0.590E+01 0.456E+01 0.367E+01 0.650E-04 -.962E-04 0.193E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.269E+02 -.112E+03 -.620E+01 -.377E+01 -.599E+00 -.262E-03 -.965E-04 -.784E-04 0.567E+02 0.470E+02 0.658E+02 -.626E+02 -.515E+02 -.694E+02 0.590E+01 0.456E+01 0.367E+01 0.650E-04 -.962E-04 0.193E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.269E+02 -.112E+03 -.620E+01 -.377E+01 -.599E+00 -.262E-03 -.965E-04 -.784E-04 0.252E+02 -.607E+02 0.189E+02 -.279E+02 0.683E+02 -.191E+02 0.274E+01 -.756E+01 0.208E+00 -.888E-04 -.949E-05 0.717E-04 -.107E+02 0.251E+02 0.191E+03 0.116E+02 -.308E+02 -.196E+03 -.806E+00 0.573E+01 0.458E+01 -.266E-04 0.312E-03 0.123E-05 0.252E+02 -.607E+02 0.189E+02 -.279E+02 0.683E+02 -.191E+02 0.274E+01 -.756E+01 0.208E+00 -.888E-04 -.949E-05 0.717E-04 -.107E+02 0.251E+02 0.191E+03 0.116E+02 -.308E+02 -.196E+03 -.806E+00 0.573E+01 0.458E+01 -.266E-04 0.312E-03 0.123E-05 -.698E+02 -.156E+02 0.693E+02 0.773E+02 0.164E+02 -.719E+02 -.749E+01 -.828E+00 0.260E+01 -.152E-03 0.112E-03 0.141E-03 -.667E+00 -.325E+01 0.159E+03 -.244E+01 0.380E+01 -.163E+03 0.314E+01 -.537E+00 0.452E+01 0.200E-03 0.415E-04 0.119E-03 -.698E+02 -.156E+02 0.693E+02 0.773E+02 0.164E+02 -.719E+02 -.749E+01 -.828E+00 0.260E+01 -.152E-03 0.112E-03 0.141E-03 -.667E+00 -.325E+01 0.159E+03 -.244E+01 0.380E+01 -.163E+03 0.314E+01 -.537E+00 0.452E+01 0.200E-03 0.415E-04 0.119E-03 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.207E+01 0.384E+01 0.370E+01 -.118E-03 0.194E-03 0.189E-03 -.609E+02 -.336E+02 0.114E+03 0.678E+02 0.374E+02 -.115E+03 -.691E+01 -.380E+01 0.166E+01 -.467E-06 0.141E-04 0.204E-04 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.207E+01 0.384E+01 0.370E+01 -.118E-03 0.194E-03 0.189E-03 -.609E+02 -.336E+02 0.114E+03 0.678E+02 0.374E+02 -.115E+03 -.691E+01 -.380E+01 0.166E+01 -.467E-06 0.141E-04 0.204E-04 0.224E+01 -.202E+02 -.428E+02 -.335E+01 0.245E+02 0.371E+02 0.112E+01 -.422E+01 0.564E+01 0.391E-04 0.989E-04 -.640E-03 0.183E+02 0.613E+02 -.145E+03 -.188E+02 -.684E+02 0.142E+03 0.467E+00 0.708E+01 0.273E+01 -.105E-04 -.106E-03 -.939E-03 0.224E+01 -.202E+02 -.428E+02 -.335E+01 0.245E+02 0.371E+02 0.112E+01 -.422E+01 0.564E+01 0.391E-04 0.989E-04 -.640E-03 0.183E+02 0.613E+02 -.145E+03 -.188E+02 -.684E+02 0.142E+03 0.467E+00 0.708E+01 0.273E+01 -.105E-04 -.106E-03 -.939E-03 -.490E+02 0.146E+02 -.107E+03 0.552E+02 -.187E+02 0.106E+03 -.618E+01 0.405E+01 0.138E+01 0.175E-03 -.901E-04 -.682E-03 -.496E+02 -.201E+02 -.149E+03 0.559E+02 0.225E+02 0.146E+03 -.628E+01 -.245E+01 0.314E+01 0.217E-03 0.556E-04 -.103E-02 -.490E+02 0.146E+02 -.107E+03 0.552E+02 -.187E+02 0.106E+03 -.618E+01 0.405E+01 0.138E+01 0.175E-03 -.901E-04 -.682E-03 -.496E+02 -.201E+02 -.149E+03 0.559E+02 0.225E+02 0.146E+03 -.628E+01 -.245E+01 0.314E+01 0.217E-03 0.556E-04 -.103E-02 0.478E+02 0.155E+02 -.106E+03 -.539E+02 -.196E+02 0.105E+03 0.604E+01 0.405E+01 0.140E+01 -.535E-04 -.903E-04 -.583E-03 0.514E+02 -.172E+02 -.147E+03 -.579E+02 0.195E+02 0.144E+03 0.647E+01 -.228E+01 0.320E+01 0.588E-04 0.144E-03 -.845E-03 0.478E+02 0.155E+02 -.106E+03 -.539E+02 -.196E+02 0.105E+03 0.604E+01 0.405E+01 0.140E+01 -.535E-04 -.903E-04 -.583E-03 0.514E+02 -.172E+02 -.147E+03 -.579E+02 0.195E+02 0.144E+03 0.647E+01 -.228E+01 0.320E+01 0.588E-04 0.144E-03 -.845E-03 -.286E+01 -.145E+02 -.446E+02 0.396E+01 0.183E+02 0.393E+02 -.113E+01 -.382E+01 0.535E+01 -.114E-03 -.102E-03 -.517E-03 -.142E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.178E+00 0.750E+01 0.202E+01 -.203E-04 0.131E-03 -.968E-03 -.286E+01 -.145E+02 -.446E+02 0.396E+01 0.183E+02 0.393E+02 -.113E+01 -.382E+01 0.535E+01 -.114E-03 -.102E-03 -.517E-03 -.142E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.178E+00 0.750E+01 0.202E+01 -.203E-04 0.131E-03 -.968E-03 0.457E+02 -.674E+02 -.196E+03 -.504E+02 0.743E+02 0.197E+03 0.478E+01 -.687E+01 -.489E+00 -.435E-04 -.216E-03 -.116E-02 0.390E+02 0.104E+02 -.323E+01 -.457E+02 -.119E+02 -.910E+00 0.667E+01 0.150E+01 0.410E+01 -.869E-04 -.580E-04 -.276E-03 0.457E+02 -.674E+02 -.196E+03 -.504E+02 0.743E+02 0.197E+03 0.478E+01 -.687E+01 -.489E+00 -.435E-04 -.216E-03 -.116E-02 0.390E+02 0.104E+02 -.323E+01 -.457E+02 -.119E+02 -.910E+00 0.667E+01 0.150E+01 0.410E+01 -.869E-04 -.580E-04 -.276E-03 0.175E+02 0.480E+02 -.249E+03 -.193E+02 -.532E+02 0.256E+03 0.178E+01 0.518E+01 -.643E+01 -.121E-03 -.870E-04 -.905E-03 -.334E+02 0.203E+02 -.523E+01 0.397E+02 -.229E+02 0.122E+01 -.632E+01 0.254E+01 0.398E+01 -.705E-04 -.907E-05 -.268E-03 0.175E+02 0.480E+02 -.249E+03 -.193E+02 -.532E+02 0.256E+03 0.178E+01 0.518E+01 -.643E+01 -.121E-03 -.870E-04 -.905E-03 -.334E+02 0.203E+02 -.523E+01 0.397E+02 -.229E+02 0.122E+01 -.632E+01 0.254E+01 0.398E+01 -.705E-04 -.907E-05 -.268E-03 ----------------------------------------------------------------------------------------------- 0.989E+01 0.205E+02 0.159E+03 0.263E-12 0.135E-12 0.302E-11 -.989E+01 -.205E+02 -.159E+03 -.442E-02 0.169E-02 -.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12584 -0.17121 15.15563 0.026012 0.016589 -0.003966 3.47940 4.77909 15.15563 0.026012 0.016589 -0.003966 6.86953 9.14441 21.21899 -0.004026 0.012565 -0.000260 3.26429 4.19411 21.21899 -0.004026 0.012565 -0.000260 3.20205 8.19547 19.00429 0.016871 -0.004518 -0.015258 3.94584 1.48782 12.67886 -0.000568 0.003686 0.005857 6.80729 3.24518 19.00429 0.016871 -0.004518 -0.015258 0.34060 6.43812 12.67886 -0.000568 0.003686 0.005857 0.83698 2.44376 18.80847 -0.013641 -0.020761 0.004916 6.45422 7.35936 12.31191 0.003555 -0.016247 -0.001413 4.44221 7.39405 18.80847 -0.013641 -0.020761 0.004916 2.84899 2.40906 12.31191 0.003555 -0.016247 -0.001413 3.24800 8.71708 20.48735 -0.010000 -0.004331 0.020915 4.06118 0.31063 11.85152 -0.007432 0.001428 0.012061 6.85324 3.76679 20.48735 -0.010000 -0.004331 0.020915 0.45595 5.26093 11.85152 -0.007432 0.001428 0.012061 3.12974 9.36568 18.15898 -0.017642 0.003120 -0.006173 3.67064 0.99960 14.15087 -0.000782 0.007809 -0.004757 6.73498 4.41538 18.15898 -0.017642 0.003120 -0.006173 0.06541 5.94989 14.15087 -0.000782 0.007809 -0.004757 2.02671 7.30051 18.89100 0.019743 0.010947 -0.000329 5.23916 2.26892 12.76077 -0.000521 0.000528 0.008455 5.63195 2.35021 18.89100 0.019743 0.010947 -0.000329 1.63392 7.21922 12.76077 -0.000521 0.000528 0.008455 1.19495 0.62943 16.57789 0.013655 -0.008046 0.010106 5.52997 8.73820 14.20913 0.007560 -0.029733 -0.065319 4.80019 5.57972 16.57789 0.013655 -0.008046 0.010106 1.92474 3.78790 14.20913 0.007560 -0.029733 -0.065319 1.91466 5.05556 16.65139 -0.019978 0.026684 -0.009399 4.95992 4.64365 13.85240 -0.011262 0.017742 0.031209 5.51990 0.10526 16.65139 -0.019978 0.026684 -0.009399 1.35469 9.59394 13.85240 -0.011262 0.017742 0.031209 0.61567 7.73950 15.89869 0.000847 0.006068 0.003567 6.77304 1.87270 14.72299 -0.011417 0.001584 -0.019683 4.22090 2.78921 15.89869 0.000847 0.006068 0.003567 3.16780 6.82300 14.72299 -0.011417 0.001584 -0.019683 1.20493 0.58785 20.67728 -0.010325 0.001917 -0.004516 1.16157 7.85567 21.97205 -0.014653 -0.014624 0.003157 4.81016 5.53814 20.67728 -0.010325 0.001917 -0.004516 4.76680 2.90538 21.97205 -0.014653 -0.014624 0.003157 1.68705 5.50504 20.70225 -0.006744 0.011528 -0.022935 1.76417 2.93156 21.97632 0.008655 0.004782 0.015551 5.29228 0.55475 20.70225 -0.006744 0.011528 -0.022935 5.36940 7.88185 21.97632 0.008655 0.004782 0.015551 3.26035 5.18843 23.11893 -0.011373 0.004348 0.006869 3.25617 3.39480 19.38424 0.002372 0.003509 -0.002914 6.86559 0.23813 23.11893 -0.011373 0.004348 0.006869 6.86141 8.34509 19.38424 0.002372 0.003509 -0.002914 0.96099 1.36434 17.17124 -0.004741 0.013008 0.003365 5.87829 8.19177 13.38166 -0.007084 0.012324 0.038799 4.56622 6.31463 17.17124 -0.004741 0.013008 0.003365 2.27306 3.24147 13.38166 -0.007084 0.012324 0.038799 1.91342 0.13605 17.02077 -0.003673 -0.007202 -0.000765 4.85861 9.37697 13.86411 0.010563 -0.010522 -0.006390 5.51865 5.08635 17.02077 -0.003673 -0.007202 -0.000765 1.25337 4.42667 13.86411 0.010563 -0.010522 -0.006390 1.20910 4.53529 16.21928 -0.000100 0.002341 -0.004668 5.81964 5.14918 13.92826 -0.011016 -0.018000 -0.007842 4.81433 9.48558 16.21928 -0.000100 0.002341 -0.004668 2.21441 0.19889 13.92826 -0.011016 -0.018000 -0.007842 1.56455 5.97582 16.61468 0.014970 -0.023383 0.003404 5.08442 3.86134 13.24255 0.018004 -0.006594 -0.009401 5.16978 1.02552 16.61468 0.014970 -0.023383 0.003404 1.47918 8.81163 13.24255 0.018004 -0.006594 -0.009401 1.54159 7.83791 15.57363 -0.006440 0.005979 -0.000729 6.17822 1.98637 13.86848 0.018710 -0.001574 0.018578 5.14682 2.88762 15.57363 -0.006440 0.005979 -0.000729 2.57298 6.93667 13.86848 0.018710 -0.001574 0.018578 0.26910 7.03864 15.20463 -0.002803 0.003019 0.005983 0.40344 2.33656 14.51012 -0.002968 0.000048 0.001152 3.87433 2.08834 15.20463 -0.002803 0.003019 0.005983 4.00868 7.28685 14.51012 -0.002968 0.000048 0.001152 1.05429 1.18139 19.87628 0.002834 -0.001032 0.006367 1.10901 6.93352 21.60211 0.009220 0.008159 -0.001713 4.65953 6.13168 19.87628 0.002834 -0.001032 0.006367 4.71424 1.98322 21.60211 0.009220 0.008159 -0.001713 2.02122 0.05162 20.48187 0.012493 -0.006401 -0.010256 2.00252 8.17398 21.53662 0.013118 0.008565 -0.000803 5.62645 5.00192 20.48187 0.012493 -0.006401 -0.010256 5.60775 3.22368 21.53662 0.013118 0.008565 -0.000803 0.87585 4.95843 20.50210 0.008320 0.006660 -0.009566 0.91615 3.22198 21.54358 -0.002188 0.004943 -0.004768 4.48109 0.00813 20.50210 0.008320 0.006660 -0.009566 4.52139 8.17228 21.54358 -0.002188 0.004943 -0.004768 1.85053 6.09259 19.88574 -0.008599 -0.020349 0.013859 1.78231 1.97843 21.70510 -0.009642 0.000402 0.005005 5.45577 1.14230 19.88574 -0.008599 -0.020349 0.013859 5.38754 6.92872 21.70510 -0.009642 0.000402 0.005005 2.68948 5.97486 23.19449 -0.002269 -0.000341 -0.002020 2.43630 3.20189 18.87263 0.005749 -0.002766 -0.002088 6.29472 1.02456 23.19449 -0.002269 -0.000341 -0.002020 6.04154 8.15219 18.87263 0.005749 -0.002766 -0.002088 -0.57183 -0.34201 23.86615 -0.007637 0.000092 -0.005180 0.43769 8.02173 18.88218 -0.003728 -0.003949 0.003938 3.03340 4.60829 23.86615 -0.007637 0.000092 -0.005180 4.04293 3.07143 18.88218 -0.003728 -0.003949 0.003938 ----------------------------------------------------------------------------------- total drift: 0.003682 -0.001452 0.005431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8284617931 eV energy without entropy= -504.8284617931 energy(sigma->0) = -504.82846179 d Force = 0.8247738E-03[ 0.515E-03, 0.113E-02] d Energy = 0.8374816E-03-0.127E-04 d Force =-0.1206170E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1206170E+02 0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000837 1 .order -0.000825 -0.001135 -0.000515 (g-gl).g = 0.436E-02 g.g = 0.475E-02 gl.gl = 0.403E-02 g(Force) = 0.475E-02 g(Stress)= 0.000E+00 ortho =-0.441E-04 gamma = 1.08364 trial = 0.24128 opt step = 0.44152 (harmonic = 0.44152) maximal distance =0.00470945 next E = -504.828663 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1058865E-02 (-0.3680910E-01) number of electron 319.9999984 magnetization augmentation part 24.2821967 magnetization free energy = -0.499469097854E+03 energy without entropy= -0.499469097854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7389788E-03 (-0.7981839E-03) number of electron 319.9999984 magnetization augmentation part 24.2823831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 1.0789 free energy = -0.499469836833E+03 energy without entropy= -0.499469836833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3357770E-04 (-0.1871275E-04) number of electron 319.9999984 magnetization augmentation part 24.2826692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 0.9979 1.8399 free energy = -0.499469803255E+03 energy without entropy= -0.499469803255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 429( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1263434E-05 (-0.8231008E-05) number of electron 319.9999984 magnetization augmentation part 24.2826692 magnetization free energy = -0.499469804519E+03 energy without entropy= -0.499469804519E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6629 2 -41.6629 3 -44.6565 4 -44.6565 5-100.1172 6 -96.1226 7-100.1172 8 -96.1226 9 -79.8768 10 -75.7763 11 -79.8768 12 -75.7763 13 -80.2221 14 -75.4146 15 -80.2221 16 -75.4146 17 -79.4579 18 -76.2330 19 -79.4579 20 -76.2330 21 -79.8025 22 -76.0248 23 -79.8025 24 -76.0248 25 -78.5648 26 -77.1628 27 -78.5648 28 -77.1628 29 -78.5456 30 -76.6748 31 -78.5456 32 -76.6748 33 -77.5717 34 -77.3395 35 -77.5717 36 -77.3395 37 -80.8023 38 -80.7466 39 -80.8023 40 -80.7466 41 -80.7459 42 -80.6219 43 -80.7459 44 -80.6219 45 -81.6157 46 -79.9268 47 -81.6157 48 -79.9268 49 -42.5247 50 -39.3860 51 -42.5247 52 -39.3860 53 -42.3157 54 -40.6624 55 -42.3157 56 -40.6624 57 -42.3399 58 -39.9167 59 -42.3399 60 -39.9167 61 -42.0949 62 -39.8283 63 -42.0949 64 -39.8283 65 -41.4081 66 -39.6955 67 -41.4081 68 -39.6955 69 -40.0254 70 -41.0841 71 -40.0254 72 -41.0841 73 -43.7634 74 -44.1984 75 -43.7634 76 -44.1984 77 -44.1781 78 -44.1362 79 -44.1781 80 -44.1362 81 -44.1031 82 -44.1038 83 -44.1031 84 -44.1038 85 -43.5145 86 -44.1039 87 -43.5145 88 -44.1039 89 -45.4178 90 -43.3253 91 -45.4178 92 -43.3253 93 -45.4432 94 -43.2640 95 -45.4432 96 -43.2640 E-fermi : -1.7283 XC(G=0): -4.2277 alpha+bet : -3.1374 Fermi energy: -1.7283254017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5695 2.00000 2 -28.5514 2.00000 3 -26.3184 2.00000 4 -26.3068 2.00000 5 -25.7531 2.00000 6 -25.6549 2.00000 7 -25.5626 2.00000 8 -25.4802 2.00000 9 -25.4571 2.00000 10 -25.2200 2.00000 11 -25.1074 2.00000 12 -25.0571 2.00000 13 -24.6566 2.00000 14 -24.6494 2.00000 15 -24.5369 2.00000 16 -24.5151 2.00000 17 -24.4219 2.00000 18 -24.4029 2.00000 19 -24.3735 2.00000 20 -24.3593 2.00000 21 -24.1816 2.00000 22 -24.0804 2.00000 23 -23.3558 2.00000 24 -23.3283 2.00000 25 -23.2452 2.00000 26 -23.2404 2.00000 27 -22.2076 2.00000 28 -22.2072 2.00000 29 -21.8654 2.00000 30 -21.8610 2.00000 31 -21.7002 2.00000 32 -21.6195 2.00000 33 -21.3492 2.00000 34 -21.2383 2.00000 35 -20.4749 2.00000 36 -20.4110 2.00000 37 -20.3671 2.00000 38 -20.3344 2.00000 39 -20.1937 2.00000 40 -20.1211 2.00000 41 -14.8676 2.00000 42 -14.4844 2.00000 43 -14.1517 2.00000 44 -14.1254 2.00000 45 -13.8876 2.00000 46 -13.7698 2.00000 47 -13.5125 2.00000 48 -13.1818 2.00000 49 -12.9844 2.00000 50 -12.8645 2.00000 51 -12.8618 2.00000 52 -12.8600 2.00000 53 -12.6432 2.00000 54 -12.6113 2.00000 55 -12.0617 2.00000 56 -11.8798 2.00000 57 -11.8329 2.00000 58 -11.6865 2.00000 59 -11.6430 2.00000 60 -11.3241 2.00000 61 -11.2937 2.00000 62 -11.2508 2.00000 63 -11.1054 2.00000 64 -10.9641 2.00000 65 -10.8570 2.00000 66 -10.7749 2.00000 67 -10.7560 2.00000 68 -10.7090 2.00000 69 -10.6065 2.00000 70 -10.5346 2.00000 71 -10.4106 2.00000 72 -10.3102 2.00000 73 -10.2189 2.00000 74 -10.0934 2.00000 75 -10.0547 2.00000 76 -10.0534 2.00000 77 -10.0341 2.00000 78 -9.7929 2.00000 79 -9.7728 2.00000 80 -9.7458 2.00000 81 -9.7369 2.00000 82 -9.6604 2.00000 83 -9.6342 2.00000 84 -9.5225 2.00000 85 -9.1962 2.00000 86 -8.9013 2.00000 87 -8.7968 2.00000 88 -8.6927 2.00000 89 -8.5524 2.00000 90 -8.5114 2.00000 91 -8.4866 2.00000 92 -8.3890 2.00000 93 -8.3814 2.00000 94 -8.3219 2.00000 95 -8.2588 2.00000 96 -8.2543 2.00000 97 -8.1483 2.00000 98 -8.1081 2.00000 99 -8.0197 2.00000 100 -7.9969 2.00000 101 -7.9530 2.00000 102 -7.9395 2.00000 103 -7.9290 2.00000 104 -7.9258 2.00000 105 -7.8702 2.00000 106 -7.8541 2.00000 107 -7.7847 2.00000 108 -7.7786 2.00000 109 -7.7524 2.00000 110 -7.5745 2.00000 111 -7.5698 2.00000 112 -7.5379 2.00000 113 -7.5128 2.00000 114 -7.3629 2.00000 115 -7.2197 2.00000 116 -6.9986 2.00000 117 -6.8666 2.00000 118 -6.8279 2.00000 119 -6.8238 2.00000 120 -6.7865 2.00000 121 -6.7342 2.00000 122 -6.7013 2.00000 123 -6.5581 2.00000 124 -6.5528 2.00000 125 -6.3805 2.00000 126 -6.3667 2.00000 127 -6.2800 2.00000 128 -6.2737 2.00000 129 -6.2238 2.00000 130 -6.1181 2.00000 131 -6.0796 2.00000 132 -6.0197 2.00000 133 -5.4382 2.00000 134 -5.3979 2.00000 135 -5.3797 2.00000 136 -5.2715 2.00000 137 -5.1195 2.00000 138 -5.0541 2.00000 139 -4.9222 2.00000 140 -4.7973 2.00000 141 -4.5718 2.00000 142 -4.5488 2.00000 143 -4.5065 2.00000 144 -4.3399 2.00000 145 -4.3306 2.00000 146 -4.2413 2.00000 147 -4.0031 2.00000 148 -3.9765 2.00000 149 -3.8896 2.00000 150 -3.8749 2.00000 151 -3.7817 2.00000 152 -3.7661 2.00000 153 -3.5865 2.00000 154 -3.4758 2.00000 155 -2.5357 2.00000 156 -2.4825 2.00000 157 -2.3383 2.00000 158 -2.2316 2.00000 159 -2.0380 2.00000 160 -2.0173 2.00000 161 -1.4459 0.00000 162 -0.1962 0.00000 163 0.0402 0.00000 164 0.4551 0.00000 165 1.0318 0.00000 166 1.2716 0.00000 167 1.6538 0.00000 168 1.8467 0.00000 169 1.9557 0.00000 170 1.9940 0.00000 171 2.0537 0.00000 172 2.3299 0.00000 173 2.4583 0.00000 174 2.4607 0.00000 175 2.6468 0.00000 176 2.7749 0.00000 177 2.9004 0.00000 178 2.9028 0.00000 179 2.9475 0.00000 180 2.9947 0.00000 181 3.0216 0.00000 182 3.1873 0.00000 183 3.2580 0.00000 184 3.3202 0.00000 185 3.4428 0.00000 186 3.4632 0.00000 187 3.5346 0.00000 188 3.7040 0.00000 189 3.7539 0.00000 190 3.7771 0.00000 191 3.8524 0.00000 192 3.9567 0.00000 193 4.1013 0.00000 194 4.1170 0.00000 195 4.1649 0.00000 196 4.2032 0.00000 197 4.2514 0.00000 198 4.4549 0.00000 199 4.4763 0.00000 200 4.5546 0.00000 201 4.7487 0.00000 202 5.0576 0.00000 203 5.0588 0.00000 204 5.0702 0.00000 205 5.1402 0.00000 206 5.2022 0.00000 207 5.2041 0.00000 208 5.3048 0.00000 209 5.3242 0.00000 210 5.3770 0.00000 211 5.4460 0.00000 212 5.4889 0.00000 213 5.5133 0.00000 214 5.5522 0.00000 215 5.6188 0.00000 216 5.6588 0.00000 217 5.7157 0.00000 218 5.7748 0.00000 219 5.7899 0.00000 220 5.8179 0.00000 221 5.8332 0.00000 222 5.9313 0.00000 223 5.9843 0.00000 224 6.0332 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5629 2.00000 2 -28.5538 2.00000 3 -26.3150 2.00000 4 -26.3091 2.00000 5 -25.7348 2.00000 6 -25.6883 2.00000 7 -25.5382 2.00000 8 -25.4989 2.00000 9 -25.4084 2.00000 10 -25.2911 2.00000 11 -25.0992 2.00000 12 -25.0751 2.00000 13 -24.7065 2.00000 14 -24.6954 2.00000 15 -24.5306 2.00000 16 -24.5197 2.00000 17 -24.4818 2.00000 18 -24.4665 2.00000 19 -24.2519 2.00000 20 -24.2200 2.00000 21 -24.1609 2.00000 22 -24.0844 2.00000 23 -23.3513 2.00000 24 -23.3377 2.00000 25 -23.2426 2.00000 26 -23.2404 2.00000 27 -22.2041 2.00000 28 -22.2035 2.00000 29 -21.9018 2.00000 30 -21.9002 2.00000 31 -21.6504 2.00000 32 -21.6105 2.00000 33 -21.3121 2.00000 34 -21.2594 2.00000 35 -20.4537 2.00000 36 -20.4179 2.00000 37 -20.3731 2.00000 38 -20.3603 2.00000 39 -20.1703 2.00000 40 -20.1342 2.00000 41 -14.8400 2.00000 42 -14.6677 2.00000 43 -14.1456 2.00000 44 -14.1315 2.00000 45 -13.8940 2.00000 46 -13.8207 2.00000 47 -13.3740 2.00000 48 -13.2945 2.00000 49 -13.1184 2.00000 50 -13.0771 2.00000 51 -12.8203 2.00000 52 -12.7981 2.00000 53 -12.6031 2.00000 54 -12.5420 2.00000 55 -11.9912 2.00000 56 -11.9599 2.00000 57 -11.6317 2.00000 58 -11.5517 2.00000 59 -11.5407 2.00000 60 -11.3027 2.00000 61 -11.2771 2.00000 62 -11.2633 2.00000 63 -11.0432 2.00000 64 -10.9572 2.00000 65 -10.8666 2.00000 66 -10.8412 2.00000 67 -10.7867 2.00000 68 -10.6717 2.00000 69 -10.5707 2.00000 70 -10.5125 2.00000 71 -10.3204 2.00000 72 -10.2703 2.00000 73 -10.1403 2.00000 74 -10.1197 2.00000 75 -10.0828 2.00000 76 -10.0489 2.00000 77 -10.0262 2.00000 78 -9.9975 2.00000 79 -9.7553 2.00000 80 -9.7447 2.00000 81 -9.7286 2.00000 82 -9.6260 2.00000 83 -9.5768 2.00000 84 -9.4828 2.00000 85 -9.1637 2.00000 86 -8.9345 2.00000 87 -8.8453 2.00000 88 -8.7282 2.00000 89 -8.6069 2.00000 90 -8.5704 2.00000 91 -8.3889 2.00000 92 -8.3772 2.00000 93 -8.3345 2.00000 94 -8.3224 2.00000 95 -8.2501 2.00000 96 -8.2162 2.00000 97 -8.1658 2.00000 98 -8.1316 2.00000 99 -8.0923 2.00000 100 -8.0577 2.00000 101 -8.0465 2.00000 102 -8.0038 2.00000 103 -7.9812 2.00000 104 -7.8754 2.00000 105 -7.8676 2.00000 106 -7.8153 2.00000 107 -7.7921 2.00000 108 -7.7266 2.00000 109 -7.6824 2.00000 110 -7.6045 2.00000 111 -7.5572 2.00000 112 -7.5561 2.00000 113 -7.5130 2.00000 114 -7.5119 2.00000 115 -7.1462 2.00000 116 -7.0840 2.00000 117 -6.8671 2.00000 118 -6.8614 2.00000 119 -6.8001 2.00000 120 -6.7512 2.00000 121 -6.7434 2.00000 122 -6.7150 2.00000 123 -6.4712 2.00000 124 -6.4676 2.00000 125 -6.3946 2.00000 126 -6.3728 2.00000 127 -6.3282 2.00000 128 -6.2481 2.00000 129 -6.2216 2.00000 130 -6.2067 2.00000 131 -6.1328 2.00000 132 -6.1109 2.00000 133 -5.4720 2.00000 134 -5.4441 2.00000 135 -5.3536 2.00000 136 -5.2791 2.00000 137 -5.0855 2.00000 138 -5.0503 2.00000 139 -4.8902 2.00000 140 -4.8419 2.00000 141 -4.5687 2.00000 142 -4.5602 2.00000 143 -4.4404 2.00000 144 -4.3704 2.00000 145 -4.3391 2.00000 146 -4.3108 2.00000 147 -4.0166 2.00000 148 -4.0128 2.00000 149 -3.8682 2.00000 150 -3.8439 2.00000 151 -3.7858 2.00000 152 -3.7849 2.00000 153 -3.5497 2.00000 154 -3.4938 2.00000 155 -2.5095 2.00000 156 -2.4845 2.00000 157 -2.3088 2.00000 158 -2.2560 2.00000 159 -2.0393 2.00000 160 -2.0294 2.00000 161 -1.0873 0.00000 162 -0.3647 0.00000 163 0.3781 0.00000 164 0.5935 0.00000 165 0.7375 0.00000 166 1.2793 0.00000 167 1.4603 0.00000 168 1.7093 0.00000 169 1.8770 0.00000 170 1.9281 0.00000 171 2.1831 0.00000 172 2.3563 0.00000 173 2.4655 0.00000 174 2.5073 0.00000 175 2.5798 0.00000 176 2.7079 0.00000 177 2.8723 0.00000 178 2.8778 0.00000 179 3.0384 0.00000 180 3.0839 0.00000 181 3.1053 0.00000 182 3.1671 0.00000 183 3.3209 0.00000 184 3.3651 0.00000 185 3.4135 0.00000 186 3.4754 0.00000 187 3.5278 0.00000 188 3.5611 0.00000 189 3.7785 0.00000 190 3.8632 0.00000 191 3.9662 0.00000 192 3.9866 0.00000 193 4.2337 0.00000 194 4.2740 0.00000 195 4.3399 0.00000 196 4.3697 0.00000 197 4.3710 0.00000 198 4.4956 0.00000 199 4.6120 0.00000 200 4.6395 0.00000 201 4.7536 0.00000 202 4.7822 0.00000 203 4.8801 0.00000 204 5.0109 0.00000 205 5.0479 0.00000 206 5.0973 0.00000 207 5.1290 0.00000 208 5.2525 0.00000 209 5.2547 0.00000 210 5.3509 0.00000 211 5.4046 0.00000 212 5.4102 0.00000 213 5.5739 0.00000 214 5.5840 0.00000 215 5.6605 0.00000 216 5.6927 0.00000 217 5.7316 0.00000 218 5.7559 0.00000 219 5.8063 0.00000 220 5.8203 0.00000 221 5.8714 0.00000 222 5.9009 0.00000 223 6.0096 0.00000 224 6.0438 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5605 2.00000 2 -28.5605 2.00000 3 -26.3125 2.00000 4 -26.3125 2.00000 5 -25.6994 2.00000 6 -25.6994 2.00000 7 -25.5783 2.00000 8 -25.5783 2.00000 9 -25.2565 2.00000 10 -25.2565 2.00000 11 -25.1175 2.00000 12 -25.1175 2.00000 13 -24.6514 2.00000 14 -24.6514 2.00000 15 -24.5260 2.00000 16 -24.5260 2.00000 17 -24.4114 2.00000 18 -24.4114 2.00000 19 -24.3674 2.00000 20 -24.3674 2.00000 21 -24.1268 2.00000 22 -24.1268 2.00000 23 -23.3426 2.00000 24 -23.3426 2.00000 25 -23.2428 2.00000 26 -23.2428 2.00000 27 -22.2074 2.00000 28 -22.2074 2.00000 29 -21.8643 2.00000 30 -21.8643 2.00000 31 -21.6585 2.00000 32 -21.6585 2.00000 33 -21.2975 2.00000 34 -21.2975 2.00000 35 -20.4394 2.00000 36 -20.4394 2.00000 37 -20.3494 2.00000 38 -20.3494 2.00000 39 -20.1584 2.00000 40 -20.1584 2.00000 41 -14.7259 2.00000 42 -14.7259 2.00000 43 -14.1366 2.00000 44 -14.1366 2.00000 45 -13.6598 2.00000 46 -13.6598 2.00000 47 -13.4854 2.00000 48 -13.4854 2.00000 49 -12.9401 2.00000 50 -12.9401 2.00000 51 -12.8358 2.00000 52 -12.8358 2.00000 53 -12.6722 2.00000 54 -12.6722 2.00000 55 -11.9309 2.00000 56 -11.9309 2.00000 57 -11.7031 2.00000 58 -11.7031 2.00000 59 -11.5175 2.00000 60 -11.5175 2.00000 61 -11.2892 2.00000 62 -11.2892 2.00000 63 -11.0046 2.00000 64 -11.0046 2.00000 65 -10.8400 2.00000 66 -10.8400 2.00000 67 -10.7814 2.00000 68 -10.7814 2.00000 69 -10.5735 2.00000 70 -10.5735 2.00000 71 -10.3500 2.00000 72 -10.3500 2.00000 73 -10.1291 2.00000 74 -10.1291 2.00000 75 -10.0694 2.00000 76 -10.0694 2.00000 77 -9.8631 2.00000 78 -9.8631 2.00000 79 -9.7704 2.00000 80 -9.7704 2.00000 81 -9.6945 2.00000 82 -9.6945 2.00000 83 -9.6087 2.00000 84 -9.6087 2.00000 85 -9.0277 2.00000 86 -9.0277 2.00000 87 -8.7239 2.00000 88 -8.7239 2.00000 89 -8.5327 2.00000 90 -8.5327 2.00000 91 -8.4783 2.00000 92 -8.4783 2.00000 93 -8.3339 2.00000 94 -8.3339 2.00000 95 -8.2170 2.00000 96 -8.2170 2.00000 97 -8.1614 2.00000 98 -8.1614 2.00000 99 -8.0439 2.00000 100 -8.0439 2.00000 101 -8.0019 2.00000 102 -8.0019 2.00000 103 -7.8807 2.00000 104 -7.8807 2.00000 105 -7.8010 2.00000 106 -7.8010 2.00000 107 -7.7598 2.00000 108 -7.7598 2.00000 109 -7.6474 2.00000 110 -7.6474 2.00000 111 -7.5365 2.00000 112 -7.5365 2.00000 113 -7.5121 2.00000 114 -7.5121 2.00000 115 -7.1535 2.00000 116 -7.1535 2.00000 117 -6.9078 2.00000 118 -6.9078 2.00000 119 -6.7674 2.00000 120 -6.7674 2.00000 121 -6.7304 2.00000 122 -6.7304 2.00000 123 -6.4877 2.00000 124 -6.4877 2.00000 125 -6.3517 2.00000 126 -6.3517 2.00000 127 -6.2551 2.00000 128 -6.2551 2.00000 129 -6.2174 2.00000 130 -6.2174 2.00000 131 -6.0552 2.00000 132 -6.0552 2.00000 133 -5.3961 2.00000 134 -5.3961 2.00000 135 -5.3252 2.00000 136 -5.3252 2.00000 137 -5.0946 2.00000 138 -5.0946 2.00000 139 -4.8519 2.00000 140 -4.8519 2.00000 141 -4.5484 2.00000 142 -4.5484 2.00000 143 -4.3957 2.00000 144 -4.3957 2.00000 145 -4.3378 2.00000 146 -4.3378 2.00000 147 -4.0043 2.00000 148 -4.0043 2.00000 149 -3.8506 2.00000 150 -3.8506 2.00000 151 -3.8041 2.00000 152 -3.8041 2.00000 153 -3.5259 2.00000 154 -3.5259 2.00000 155 -2.5017 2.00000 156 -2.5017 2.00000 157 -2.2847 2.00000 158 -2.2847 2.00000 159 -2.0323 2.00000 160 -2.0323 2.00000 161 -1.0061 0.00000 162 -1.0061 0.00000 163 0.4346 0.00000 164 0.4346 0.00000 165 1.2791 0.00000 166 1.2791 0.00000 167 1.6000 0.00000 168 1.6000 0.00000 169 1.9918 0.00000 170 1.9918 0.00000 171 2.2180 0.00000 172 2.2180 0.00000 173 2.5279 0.00000 174 2.5279 0.00000 175 2.6572 0.00000 176 2.6572 0.00000 177 2.8934 0.00000 178 2.8934 0.00000 179 2.9727 0.00000 180 2.9727 0.00000 181 3.0990 0.00000 182 3.0990 0.00000 183 3.2154 0.00000 184 3.2154 0.00000 185 3.4842 0.00000 186 3.4842 0.00000 187 3.5698 0.00000 188 3.5698 0.00000 189 3.6749 0.00000 190 3.6749 0.00000 191 3.8938 0.00000 192 3.8938 0.00000 193 4.2711 0.00000 194 4.2711 0.00000 195 4.3642 0.00000 196 4.3642 0.00000 197 4.4781 0.00000 198 4.4781 0.00000 199 4.6110 0.00000 200 4.6110 0.00000 201 4.8351 0.00000 202 4.8351 0.00000 203 4.9155 0.00000 204 4.9155 0.00000 205 5.0030 0.00000 206 5.0030 0.00000 207 5.2216 0.00000 208 5.2216 0.00000 209 5.2813 0.00000 210 5.2813 0.00000 211 5.4569 0.00000 212 5.4569 0.00000 213 5.5052 0.00000 214 5.5052 0.00000 215 5.6025 0.00000 216 5.6025 0.00000 217 5.7450 0.00000 218 5.7450 0.00000 219 5.8873 0.00000 220 5.8873 0.00000 221 5.9301 0.00000 222 5.9301 0.00000 223 6.0301 0.00000 224 6.0301 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5584 2.00000 2 -28.5583 2.00000 3 -26.3130 2.00000 4 -26.3108 2.00000 5 -25.6946 2.00000 6 -25.6776 2.00000 7 -25.6063 2.00000 8 -25.5915 2.00000 9 -25.2482 2.00000 10 -25.2376 2.00000 11 -25.1384 2.00000 12 -25.1345 2.00000 13 -24.7141 2.00000 14 -24.7067 2.00000 15 -24.5261 2.00000 16 -24.5242 2.00000 17 -24.4793 2.00000 18 -24.4637 2.00000 19 -24.2387 2.00000 20 -24.2369 2.00000 21 -24.1171 2.00000 22 -24.1164 2.00000 23 -23.3506 2.00000 24 -23.3379 2.00000 25 -23.2421 2.00000 26 -23.2419 2.00000 27 -22.2051 2.00000 28 -22.2027 2.00000 29 -21.9098 2.00000 30 -21.8975 2.00000 31 -21.6416 2.00000 32 -21.6072 2.00000 33 -21.3150 2.00000 34 -21.2629 2.00000 35 -20.4554 2.00000 36 -20.4196 2.00000 37 -20.3663 2.00000 38 -20.3644 2.00000 39 -20.1750 2.00000 40 -20.1288 2.00000 41 -14.7838 2.00000 42 -14.7597 2.00000 43 -14.1429 2.00000 44 -14.1306 2.00000 45 -13.7689 2.00000 46 -13.7634 2.00000 47 -13.4421 2.00000 48 -13.4090 2.00000 49 -13.1212 2.00000 50 -13.0858 2.00000 51 -12.8397 2.00000 52 -12.8021 2.00000 53 -12.5793 2.00000 54 -12.5723 2.00000 55 -11.8893 2.00000 56 -11.8041 2.00000 57 -11.7158 2.00000 58 -11.6920 2.00000 59 -11.4895 2.00000 60 -11.3348 2.00000 61 -11.3286 2.00000 62 -11.1783 2.00000 63 -11.0303 2.00000 64 -10.9645 2.00000 65 -10.8812 2.00000 66 -10.8470 2.00000 67 -10.8094 2.00000 68 -10.6952 2.00000 69 -10.6195 2.00000 70 -10.4314 2.00000 71 -10.3042 2.00000 72 -10.2405 2.00000 73 -10.1264 2.00000 74 -10.1242 2.00000 75 -10.0775 2.00000 76 -10.0331 2.00000 77 -10.0326 2.00000 78 -9.9876 2.00000 79 -9.7266 2.00000 80 -9.7261 2.00000 81 -9.7045 2.00000 82 -9.6902 2.00000 83 -9.5690 2.00000 84 -9.5564 2.00000 85 -9.1121 2.00000 86 -9.0690 2.00000 87 -8.7724 2.00000 88 -8.7668 2.00000 89 -8.6483 2.00000 90 -8.5824 2.00000 91 -8.3921 2.00000 92 -8.3607 2.00000 93 -8.3271 2.00000 94 -8.3088 2.00000 95 -8.2409 2.00000 96 -8.2131 2.00000 97 -8.1578 2.00000 98 -8.1527 2.00000 99 -8.1334 2.00000 100 -8.0961 2.00000 101 -8.0216 2.00000 102 -8.0054 2.00000 103 -7.9095 2.00000 104 -7.8811 2.00000 105 -7.8046 2.00000 106 -7.8001 2.00000 107 -7.7057 2.00000 108 -7.6873 2.00000 109 -7.6786 2.00000 110 -7.6138 2.00000 111 -7.6052 2.00000 112 -7.5360 2.00000 113 -7.5173 2.00000 114 -7.4754 2.00000 115 -7.2421 2.00000 116 -7.0896 2.00000 117 -7.0195 2.00000 118 -6.8085 2.00000 119 -6.8025 2.00000 120 -6.7539 2.00000 121 -6.7429 2.00000 122 -6.6807 2.00000 123 -6.5119 2.00000 124 -6.4211 2.00000 125 -6.4057 2.00000 126 -6.3357 2.00000 127 -6.3337 2.00000 128 -6.2657 2.00000 129 -6.2223 2.00000 130 -6.2207 2.00000 131 -6.1182 2.00000 132 -6.1165 2.00000 133 -5.5011 2.00000 134 -5.4099 2.00000 135 -5.3402 2.00000 136 -5.2620 2.00000 137 -5.0774 2.00000 138 -5.0494 2.00000 139 -4.9061 2.00000 140 -4.8616 2.00000 141 -4.5887 2.00000 142 -4.4999 2.00000 143 -4.4680 2.00000 144 -4.3964 2.00000 145 -4.3202 2.00000 146 -4.3098 2.00000 147 -4.0111 2.00000 148 -4.0052 2.00000 149 -3.8952 2.00000 150 -3.8283 2.00000 151 -3.7972 2.00000 152 -3.7918 2.00000 153 -3.5341 2.00000 154 -3.4949 2.00000 155 -2.5178 2.00000 156 -2.4840 2.00000 157 -2.3220 2.00000 158 -2.2380 2.00000 159 -2.0442 2.00000 160 -2.0204 2.00000 161 -0.7714 0.00000 162 -0.7040 0.00000 163 0.3225 0.00000 164 0.3233 0.00000 165 1.0514 0.00000 166 1.0604 0.00000 167 1.5497 0.00000 168 1.7297 0.00000 169 2.0617 0.00000 170 2.1094 0.00000 171 2.2694 0.00000 172 2.3435 0.00000 173 2.4336 0.00000 174 2.5581 0.00000 175 2.7057 0.00000 176 2.7260 0.00000 177 2.8051 0.00000 178 2.9174 0.00000 179 3.0520 0.00000 180 3.1136 0.00000 181 3.1211 0.00000 182 3.1600 0.00000 183 3.2676 0.00000 184 3.2941 0.00000 185 3.3594 0.00000 186 3.4717 0.00000 187 3.5340 0.00000 188 3.5756 0.00000 189 3.6637 0.00000 190 3.7005 0.00000 191 3.9439 0.00000 192 3.9640 0.00000 193 4.1520 0.00000 194 4.1613 0.00000 195 4.2998 0.00000 196 4.4060 0.00000 197 4.5237 0.00000 198 4.5335 0.00000 199 4.6598 0.00000 200 4.6792 0.00000 201 4.7829 0.00000 202 4.8224 0.00000 203 4.8552 0.00000 204 4.9458 0.00000 205 4.9490 0.00000 206 4.9933 0.00000 207 5.0866 0.00000 208 5.1706 0.00000 209 5.1967 0.00000 210 5.3257 0.00000 211 5.4172 0.00000 212 5.4661 0.00000 213 5.5623 0.00000 214 5.5894 0.00000 215 5.6231 0.00000 216 5.6341 0.00000 217 5.6615 0.00000 218 5.7140 0.00000 219 5.7672 0.00000 220 5.8399 0.00000 221 5.8456 0.00000 222 5.9072 0.00000 223 5.9217 0.00000 224 5.9669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.686 30.977 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.021 -0.001 0.005 -0.004 0.008 0.016 -0.011 -0.016 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.021 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.006 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.016 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.006 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288882 Edisp (eV): -5.35887 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79753.09755 80185.53181-86718.57762 -378.01947 364.84408 333.24241 Hartree 84531.42674 84861.87385-78932.71675 -205.21282 173.60022 199.50378 E(xc) -1470.78012 -1470.11547 -1473.62980 -0.88808 1.00942 0.89584 Local ************************161287.93543 552.12631 -499.36675 -506.66676 n-local -843.17937 -834.59252 -857.09690 -2.29918 0.49405 0.87213 augment 207.55333 208.34687 219.80163 1.98663 -2.55162 -1.57013 Kinetic 6076.44099 6073.30229 6264.62422 32.61391 -37.60010 -26.70552 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80704 -6.67471 -5.93314 0.12341 -0.07621 -0.01501 ------------------------------------------------------------------------------------- Total 3.35131 0.33512 -2.85430 0.43073 0.35310 -0.44327 in kB 2.89285 0.28928 -2.46383 0.37180 0.30480 -0.38263 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.376E+01 0.324E+00 0.147E+03 -.297E+01 -.175E-02 -.148E+03 -.769E+00 -.314E+00 0.139E+01 -.163E-03 0.272E-04 0.583E-03 0.376E+01 0.324E+00 0.147E+03 -.297E+01 -.175E-02 -.148E+03 -.769E+00 -.314E+00 0.139E+01 -.163E-03 0.272E-04 0.583E-03 -.179E+01 0.101E+01 -.283E+03 0.158E+01 -.164E+01 0.282E+03 0.210E+00 0.648E+00 0.108E+01 0.292E-04 -.330E-03 -.286E-02 -.179E+01 0.101E+01 -.283E+03 0.158E+01 -.164E+01 0.282E+03 0.210E+00 0.648E+00 0.108E+01 0.292E-04 -.330E-03 -.286E-02 -.519E+01 -.424E+01 -.293E+03 0.419E+01 0.587E+01 0.287E+03 0.100E+01 -.166E+01 0.590E+01 -.126E-02 0.846E-03 -.525E-02 0.343E+01 0.358E+01 0.996E+03 -.453E+01 -.647E+01 -.100E+04 0.107E+01 0.297E+01 0.580E+01 0.504E-02 -.414E-02 0.483E-02 -.519E+01 -.424E+01 -.293E+03 0.419E+01 0.587E+01 0.287E+03 0.100E+01 -.166E+01 0.590E+01 -.126E-02 0.846E-03 -.525E-02 0.343E+01 0.358E+01 0.996E+03 -.453E+01 -.647E+01 -.100E+04 0.107E+01 0.297E+01 0.580E+01 0.504E-02 -.414E-02 0.483E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.917E+01 0.603E-03 0.109E-02 -.401E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.332E+02 -.251E+02 0.204E+02 0.163E-03 -.116E-02 0.388E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.917E+01 0.603E-03 0.109E-02 -.401E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.332E+02 -.251E+02 0.204E+02 0.163E-03 -.116E-02 0.388E-02 -.677E+01 -.849E+02 -.872E+03 0.779E+01 0.952E+02 0.902E+03 -.103E+01 -.103E+02 -.306E+02 0.156E-02 0.188E-02 -.605E-02 -.203E+02 0.236E+03 0.125E+04 0.243E+02 -.279E+03 -.128E+04 -.404E+01 0.425E+02 0.321E+02 -.159E-02 -.643E-03 -.927E-03 -.677E+01 -.849E+02 -.872E+03 0.779E+01 0.952E+02 0.902E+03 -.103E+01 -.103E+02 -.306E+02 0.156E-02 0.188E-02 -.605E-02 -.203E+02 0.236E+03 0.125E+04 0.243E+02 -.279E+03 -.128E+04 -.404E+01 0.425E+02 0.321E+02 -.159E-02 -.643E-03 -.927E-03 -.256E+01 -.208E+03 0.228E+02 0.283E+01 0.250E+03 -.526E+02 -.302E+00 -.416E+02 0.298E+02 0.377E-03 0.175E-02 -.275E-02 0.644E+02 0.997E+02 0.476E+03 -.701E+02 -.113E+03 -.446E+03 0.563E+01 0.134E+02 -.298E+02 -.141E-02 -.129E-02 0.296E-02 -.256E+01 -.208E+03 0.228E+02 0.283E+01 0.250E+03 -.526E+02 -.302E+00 -.416E+02 0.298E+02 0.377E-03 0.175E-02 -.275E-02 0.644E+02 0.997E+02 0.476E+03 -.701E+02 -.113E+03 -.446E+03 0.563E+01 0.134E+02 -.298E+02 -.141E-02 -.129E-02 0.296E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.341E-02 -.200E-02 -.421E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.380E-02 0.154E-02 0.101E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.341E-02 -.200E-02 -.421E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.380E-02 0.154E-02 0.101E-02 -.100E+02 -.165E+02 0.200E+03 -.299E+01 0.989E+01 -.236E+03 0.130E+02 0.665E+01 0.357E+02 0.999E-03 -.206E-03 -.481E-04 0.213E+02 0.275E+02 0.606E+03 -.126E+02 -.387E+02 -.579E+03 -.878E+01 0.112E+02 -.273E+02 0.183E-03 -.148E-02 0.161E-02 -.100E+02 -.165E+02 0.200E+03 -.299E+01 0.989E+01 -.236E+03 0.130E+02 0.665E+01 0.357E+02 0.999E-03 -.206E-03 -.481E-04 0.213E+02 0.275E+02 0.606E+03 -.126E+02 -.387E+02 -.579E+03 -.878E+01 0.112E+02 -.273E+02 0.183E-03 -.148E-02 0.161E-02 -.329E+02 0.423E+02 0.950E+02 0.673E+02 -.554E+02 -.742E+02 -.345E+02 0.131E+02 -.209E+02 -.107E-02 -.294E-03 0.560E-03 0.478E+02 -.546E+02 0.757E+03 -.724E+02 0.637E+02 -.747E+03 0.246E+02 -.905E+01 -.905E+01 0.170E-02 -.402E-03 0.250E-02 -.329E+02 0.423E+02 0.950E+02 0.673E+02 -.554E+02 -.742E+02 -.345E+02 0.131E+02 -.209E+02 -.107E-02 -.294E-03 0.560E-03 0.478E+02 -.546E+02 0.757E+03 -.724E+02 0.637E+02 -.747E+03 0.246E+02 -.905E+01 -.905E+01 0.170E-02 -.402E-03 0.250E-02 0.534E+02 -.298E+02 0.179E+03 -.750E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 -.101E-02 0.484E-04 0.667E-03 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.499E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 -.249E-03 0.902E-03 0.176E-02 0.534E+02 -.298E+02 0.179E+03 -.750E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 -.101E-02 0.484E-04 0.667E-03 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.499E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 -.249E-03 0.902E-03 0.176E-02 0.694E+00 -.488E+01 -.772E+03 -.184E+02 0.692E+01 0.800E+03 0.177E+02 -.200E+01 -.280E+02 0.979E-03 -.683E-03 -.666E-02 0.373E+02 0.180E+01 -.109E+04 -.574E+02 0.142E+02 0.112E+04 0.202E+02 -.160E+02 -.292E+02 0.101E-02 -.154E-02 -.879E-02 0.694E+00 -.488E+01 -.772E+03 -.184E+02 0.692E+01 0.800E+03 0.177E+02 -.200E+01 -.280E+02 0.979E-03 -.683E-03 -.666E-02 0.373E+02 0.180E+01 -.109E+04 -.574E+02 0.142E+02 0.112E+04 0.202E+02 -.160E+02 -.292E+02 0.101E-02 -.154E-02 -.879E-02 0.123E+01 -.648E+00 -.773E+03 0.159E+02 0.339E+01 0.799E+03 -.172E+02 -.271E+01 -.266E+02 -.250E-02 -.870E-03 -.723E-02 -.346E+02 0.965E+01 -.109E+04 0.560E+02 0.825E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.723E-03 0.104E-02 -.773E-02 0.123E+01 -.648E+00 -.773E+03 0.159E+02 0.339E+01 0.799E+03 -.172E+02 -.271E+01 -.266E+02 -.250E-02 -.870E-03 -.723E-02 -.346E+02 0.965E+01 -.109E+04 0.560E+02 0.825E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.723E-03 0.104E-02 -.773E-02 -.421E+02 -.169E+02 -.111E+04 0.748E+02 0.122E+02 0.109E+04 -.327E+02 0.466E+01 0.263E+02 -.324E-02 0.252E-02 -.936E-02 0.397E+01 -.681E+01 -.400E+03 -.260E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 0.728E-03 -.981E-03 -.445E-02 -.421E+02 -.169E+02 -.111E+04 0.748E+02 0.122E+02 0.109E+04 -.327E+02 0.466E+01 0.263E+02 -.324E-02 0.252E-02 -.936E-02 0.397E+01 -.681E+01 -.400E+03 -.260E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 0.728E-03 -.981E-03 -.445E-02 0.124E+02 -.538E+02 -.235E+02 -.144E+02 0.602E+02 0.285E+02 0.211E+01 -.639E+01 -.495E+01 0.386E-04 -.669E-04 -.283E-03 0.220E+01 0.121E+02 0.173E+03 -.455E+00 -.149E+02 -.177E+03 -.175E+01 0.283E+01 0.429E+01 -.561E-03 0.514E-03 0.107E-02 0.124E+02 -.538E+02 -.235E+02 -.144E+02 0.602E+02 0.285E+02 0.211E+01 -.639E+01 -.495E+01 0.386E-04 -.669E-04 -.283E-03 0.220E+01 0.121E+02 0.173E+03 -.455E+00 -.149E+02 -.177E+03 -.175E+01 0.283E+01 0.429E+01 -.561E-03 0.514E-03 0.107E-02 -.486E+02 0.281E+02 -.671E+01 0.547E+02 -.323E+02 0.103E+02 -.608E+01 0.425E+01 -.354E+01 0.121E-03 -.168E-06 -.988E-04 0.418E+02 -.242E+02 0.143E+03 -.473E+02 0.293E+02 -.146E+03 0.540E+01 -.506E+01 0.270E+01 -.468E-03 0.282E-03 0.347E-03 -.486E+02 0.281E+02 -.671E+01 0.547E+02 -.323E+02 0.103E+02 -.608E+01 0.425E+01 -.354E+01 0.121E-03 -.168E-06 -.988E-04 0.418E+02 -.242E+02 0.143E+03 -.473E+02 0.293E+02 -.146E+03 0.540E+01 -.506E+01 0.270E+01 -.468E-03 0.282E-03 0.347E-03 0.567E+02 0.468E+02 0.659E+02 -.625E+02 -.514E+02 -.696E+02 0.589E+01 0.454E+01 0.367E+01 -.648E-04 0.496E-04 0.239E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.268E+02 -.112E+03 -.620E+01 -.377E+01 -.602E+00 0.978E-03 0.318E-03 0.471E-03 0.567E+02 0.468E+02 0.659E+02 -.625E+02 -.514E+02 -.696E+02 0.589E+01 0.454E+01 0.367E+01 -.648E-04 0.496E-04 0.239E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.268E+02 -.112E+03 -.620E+01 -.377E+01 -.602E+00 0.978E-03 0.318E-03 0.471E-03 0.252E+02 -.607E+02 0.188E+02 -.279E+02 0.682E+02 -.190E+02 0.274E+01 -.755E+01 0.201E+00 -.201E-03 0.268E-04 0.106E-03 -.107E+02 0.251E+02 0.191E+03 0.116E+02 -.308E+02 -.196E+03 -.804E+00 0.572E+01 0.457E+01 0.368E-03 -.765E-03 -.127E-03 0.252E+02 -.607E+02 0.188E+02 -.279E+02 0.682E+02 -.190E+02 0.274E+01 -.755E+01 0.201E+00 -.201E-03 0.268E-04 0.106E-03 -.107E+02 0.251E+02 0.191E+03 0.116E+02 -.308E+02 -.196E+03 -.804E+00 0.572E+01 0.457E+01 0.368E-03 -.765E-03 -.127E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.718E+02 -.749E+01 -.828E+00 0.259E+01 -.247E-03 -.475E-04 0.112E-03 -.588E+00 -.328E+01 0.159E+03 -.254E+01 0.382E+01 -.163E+03 0.315E+01 -.539E+00 0.453E+01 -.189E-03 0.145E-03 0.197E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.718E+02 -.749E+01 -.828E+00 0.259E+01 -.247E-03 -.475E-04 0.112E-03 -.588E+00 -.328E+01 0.159E+03 -.254E+01 0.382E+01 -.163E+03 0.315E+01 -.539E+00 0.453E+01 -.189E-03 0.145E-03 0.197E-03 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.385E+01 0.371E+01 -.279E-03 -.303E-03 0.217E-04 -.609E+02 -.336E+02 0.114E+03 0.678E+02 0.374E+02 -.115E+03 -.692E+01 -.380E+01 0.166E+01 -.612E-03 -.331E-04 0.353E-03 0.284E+02 0.267E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.385E+01 0.371E+01 -.279E-03 -.303E-03 0.217E-04 -.609E+02 -.336E+02 0.114E+03 0.678E+02 0.374E+02 -.115E+03 -.692E+01 -.380E+01 0.166E+01 -.612E-03 -.331E-04 0.353E-03 0.222E+01 -.202E+02 -.429E+02 -.333E+01 0.244E+02 0.373E+02 0.112E+01 -.421E+01 0.562E+01 0.264E-03 -.295E-03 -.728E-03 0.184E+02 0.613E+02 -.145E+03 -.188E+02 -.683E+02 0.142E+03 0.470E+00 0.707E+01 0.273E+01 0.296E-04 0.604E-04 -.121E-02 0.222E+01 -.202E+02 -.429E+02 -.333E+01 0.244E+02 0.373E+02 0.112E+01 -.421E+01 0.562E+01 0.264E-03 -.295E-03 -.728E-03 0.184E+02 0.613E+02 -.145E+03 -.188E+02 -.683E+02 0.142E+03 0.470E+00 0.707E+01 0.273E+01 0.296E-04 0.604E-04 -.121E-02 -.490E+02 0.146E+02 -.107E+03 0.552E+02 -.187E+02 0.105E+03 -.619E+01 0.405E+01 0.138E+01 -.899E-04 0.195E-03 -.111E-02 -.496E+02 -.200E+02 -.149E+03 0.559E+02 0.225E+02 0.146E+03 -.628E+01 -.244E+01 0.315E+01 0.126E-03 0.142E-04 -.121E-02 -.490E+02 0.146E+02 -.107E+03 0.552E+02 -.187E+02 0.105E+03 -.619E+01 0.405E+01 0.138E+01 -.899E-04 0.195E-03 -.111E-02 -.496E+02 -.200E+02 -.149E+03 0.559E+02 0.225E+02 0.146E+03 -.628E+01 -.244E+01 0.315E+01 0.126E-03 0.142E-04 -.121E-02 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.605E+01 0.405E+01 0.140E+01 -.555E-03 -.301E-03 -.115E-02 0.514E+02 -.172E+02 -.147E+03 -.578E+02 0.195E+02 0.144E+03 0.646E+01 -.227E+01 0.320E+01 0.179E-03 0.536E-04 -.118E-02 0.478E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.605E+01 0.405E+01 0.140E+01 -.555E-03 -.301E-03 -.115E-02 0.514E+02 -.172E+02 -.147E+03 -.578E+02 0.195E+02 0.144E+03 0.646E+01 -.227E+01 0.320E+01 0.179E-03 0.536E-04 -.118E-02 -.285E+01 -.145E+02 -.447E+02 0.395E+01 0.183E+02 0.394E+02 -.112E+01 -.382E+01 0.534E+01 -.719E-04 0.644E-03 -.173E-02 -.141E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.749E+01 0.201E+01 0.137E-03 0.645E-04 -.139E-02 -.285E+01 -.145E+02 -.447E+02 0.395E+01 0.183E+02 0.394E+02 -.112E+01 -.382E+01 0.534E+01 -.719E-04 0.644E-03 -.173E-02 -.141E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.176E+00 0.749E+01 0.201E+01 0.137E-03 0.645E-04 -.139E-02 0.456E+02 -.675E+02 -.196E+03 -.503E+02 0.743E+02 0.197E+03 0.477E+01 -.688E+01 -.474E+00 -.570E-03 0.376E-03 -.109E-02 0.390E+02 0.104E+02 -.325E+01 -.457E+02 -.119E+02 -.883E+00 0.667E+01 0.150E+01 0.410E+01 0.183E-03 -.576E-04 -.559E-03 0.456E+02 -.675E+02 -.196E+03 -.503E+02 0.743E+02 0.197E+03 0.477E+01 -.688E+01 -.474E+00 -.570E-03 0.376E-03 -.109E-02 0.390E+02 0.104E+02 -.325E+01 -.457E+02 -.119E+02 -.883E+00 0.667E+01 0.150E+01 0.410E+01 0.183E-03 -.576E-04 -.559E-03 0.178E+02 0.479E+02 -.249E+03 -.197E+02 -.531E+02 0.256E+03 0.181E+01 0.518E+01 -.642E+01 0.109E-03 -.921E-03 -.329E-03 -.334E+02 0.203E+02 -.527E+01 0.397E+02 -.229E+02 0.126E+01 -.632E+01 0.255E+01 0.398E+01 0.192E-03 -.214E-03 -.515E-03 0.178E+02 0.479E+02 -.249E+03 -.197E+02 -.531E+02 0.256E+03 0.181E+01 0.518E+01 -.642E+01 0.109E-03 -.921E-03 -.329E-03 -.334E+02 0.203E+02 -.527E+01 0.397E+02 -.229E+02 0.126E+01 -.632E+01 0.255E+01 0.398E+01 0.192E-03 -.214E-03 -.515E-03 ----------------------------------------------------------------------------------------------- 0.103E+02 0.203E+02 0.159E+03 0.355E-12 0.803E-12 0.228E-11 -.103E+02 -.202E+02 -.159E+03 -.130E-02 -.926E-02 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12491 -0.17163 15.15593 0.024352 0.017891 -0.005326 3.48033 4.77867 15.15593 0.024352 0.017891 -0.005326 6.86901 9.14424 21.21889 -0.005838 0.015454 0.002790 3.26378 4.19394 21.21889 -0.005838 0.015454 0.002790 3.20165 8.19544 19.00394 0.011761 -0.033016 0.005134 3.94707 1.48691 12.67984 -0.021725 0.075184 0.007444 6.80688 3.24514 19.00394 0.011761 -0.033016 0.005134 0.34183 6.43720 12.67984 -0.021725 0.075184 0.007444 0.83679 2.44372 18.80871 -0.015960 -0.024059 0.004495 6.45502 7.35901 12.31181 0.031826 -0.043580 0.004980 4.44202 7.39401 18.80871 -0.015960 -0.024059 0.004495 2.84979 2.40872 12.31181 0.031826 -0.043580 0.004980 3.24720 8.71655 20.48731 -0.009802 -0.003044 0.016045 4.06274 0.31004 11.85307 -0.006596 -0.024399 -0.006128 6.85243 3.76626 20.48731 -0.009802 -0.003044 0.016045 0.45750 5.26033 11.85307 -0.006596 -0.024399 -0.006128 3.13012 9.36540 18.15894 -0.022091 0.018625 -0.017768 3.67087 1.00006 14.15168 0.002043 0.000201 -0.002162 6.73536 4.41510 18.15894 -0.022091 0.018625 -0.017768 0.06563 5.95036 14.15168 0.002043 0.000201 -0.002162 2.02599 7.30019 18.89051 0.036673 0.022984 -0.001046 5.24040 2.26892 12.76167 -0.019959 -0.011332 0.004892 5.63123 2.34989 18.89051 0.036673 0.022984 -0.001046 1.63516 7.21921 12.76167 -0.019959 -0.011332 0.004892 1.19549 0.62945 16.57813 0.012869 -0.006748 0.010747 5.53144 8.73746 14.20856 -0.010654 -0.009990 -0.052783 4.80072 5.57975 16.57813 0.012869 -0.006748 0.010747 1.92620 3.78716 14.20856 -0.010654 -0.009990 -0.052783 1.91495 5.05471 16.65118 -0.041902 0.025168 -0.020419 4.96049 4.64395 13.85231 -0.011509 0.008233 0.026909 5.52018 0.10442 16.65118 -0.041902 0.025168 -0.020419 1.35525 9.59425 13.85231 -0.011509 0.008233 0.026909 0.61655 7.73938 15.89930 0.013982 0.013746 0.002954 6.77409 1.87281 14.72342 -0.013124 -0.006338 -0.001542 4.22179 2.78908 15.89930 0.013982 0.013746 0.002954 3.16886 6.82311 14.72342 -0.013124 -0.006338 -0.001542 1.20439 0.58751 20.67799 -0.017561 0.026334 -0.026770 1.16083 7.85577 21.97164 -0.016319 -0.035053 -0.002908 4.80962 5.53781 20.67799 -0.017561 0.026334 -0.026770 4.76606 2.90547 21.97164 -0.016319 -0.035053 -0.002908 1.68624 5.50427 20.70163 -0.002488 0.027325 -0.032973 1.76357 2.93227 21.97695 -0.005694 -0.005741 0.002479 5.29147 0.55397 20.70163 -0.002488 0.027325 -0.032973 5.36880 7.88256 21.97695 -0.005694 -0.005741 0.002479 3.25844 5.18969 23.11855 -0.014207 0.005438 0.011317 3.25604 3.39488 19.38427 -0.004677 0.004229 -0.001153 6.86367 0.23940 23.11855 -0.014207 0.005438 0.011317 6.86128 8.34518 19.38427 -0.004677 0.004229 -0.001153 0.96226 1.36464 17.17146 -0.005989 0.012955 0.002595 5.87969 8.19096 13.38169 -0.000391 0.002989 0.026237 4.56750 6.31493 17.17146 -0.005989 0.012955 0.002595 2.27446 3.24067 13.38169 -0.000391 0.002989 0.026237 1.91439 0.13636 17.02051 -0.002455 -0.008758 -0.000113 4.85988 9.37584 13.86258 0.020131 -0.018884 -0.001377 5.51962 5.08666 17.02051 -0.002455 -0.008758 -0.000113 1.25465 4.42554 13.86258 0.020131 -0.018884 -0.001377 1.20897 4.53539 16.21745 0.017437 0.012546 0.004893 5.82020 5.14946 13.92863 -0.012657 -0.020210 -0.009185 4.81420 9.48569 16.21745 0.017437 0.012546 0.004893 2.21497 0.19916 13.92863 -0.012657 -0.020210 -0.009185 1.56491 5.97526 16.61529 0.020146 -0.030839 0.004416 5.08499 3.86094 13.24276 0.018231 0.001823 -0.002570 5.17014 1.02496 16.61529 0.020146 -0.030839 0.004416 1.47976 8.81124 13.24276 0.018231 0.001823 -0.002570 1.54293 7.83786 15.57465 -0.019381 0.003003 0.002215 6.17946 1.98651 13.86958 0.011490 -0.000165 0.006051 5.14817 2.88757 15.57465 -0.019381 0.003003 0.002215 2.57423 6.93681 13.86958 0.011490 -0.000165 0.006051 0.26998 7.03892 15.20518 -0.003137 0.000214 0.003063 0.40450 2.33621 14.51068 0.006109 0.004898 -0.001981 3.87522 2.08863 15.20518 -0.003137 0.000214 0.003063 4.00973 7.28651 14.51068 0.006109 0.004898 -0.001981 1.05357 1.18185 19.87665 0.005739 -0.014421 0.025544 1.10770 6.93331 21.60140 0.011350 0.023532 0.005573 4.65880 6.13214 19.87665 0.005739 -0.014421 0.025544 4.71293 1.98301 21.60140 0.011350 0.023532 0.005573 2.02063 0.05185 20.48192 0.017874 -0.011155 -0.009535 2.00144 8.17380 21.53540 0.016268 0.009154 -0.000185 5.62586 5.00214 20.48192 0.017874 -0.011155 -0.009535 5.60667 3.22351 21.53540 0.016268 0.009154 -0.000185 0.87479 4.95825 20.50139 0.007686 0.004029 -0.008687 0.91527 3.22288 21.54386 0.012314 -0.001215 0.002234 4.48003 0.00795 20.50139 0.007686 0.004029 -0.008687 4.52050 8.17318 21.54386 0.012314 -0.001215 0.002234 1.84971 6.09238 19.88501 -0.008981 -0.027217 0.024130 1.78152 1.97883 21.70563 -0.010010 0.012296 0.009390 5.45494 1.14209 19.88501 -0.008981 -0.027217 0.024130 5.38676 6.92913 21.70563 -0.010010 0.012296 0.009390 2.68835 5.97699 23.19233 0.001137 -0.003251 -0.003558 2.43604 3.20202 18.87273 0.009249 -0.002474 -0.001663 6.29358 1.02670 23.19233 0.001137 -0.003251 -0.003558 6.04128 8.15232 18.87273 0.009249 -0.002474 -0.001663 -0.57767 -0.34028 23.86500 -0.005044 0.000048 -0.006894 0.43761 8.02180 18.88250 -0.000515 -0.006411 0.000200 3.02756 4.61001 23.86500 -0.005044 0.000048 -0.006894 4.04284 3.07150 18.88250 -0.000515 -0.006411 0.000200 ----------------------------------------------------------------------------------- total drift: -0.012321 0.004542 -0.012596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8286707034 eV energy without entropy= -504.8286707034 energy(sigma->0) = -504.82867070 d Force = 0.1572520E-03[-0.113E-03, 0.427E-03] d Energy = 0.2089103E-03-0.517E-04 d Force =-0.1000428E+02[-0.100E+02,-0.100E+02] d Ewald =-0.1000428E+02-0.296E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9996199E-03 (-0.5544743E-01) number of electron 319.9999986 magnetization augmentation part 24.2834789 magnetization free energy = -0.499468803635E+03 energy without entropy= -0.499468803635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1113428E-02 (-0.1199301E-02) number of electron 319.9999986 magnetization augmentation part 24.2831624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.499469917063E+03 energy without entropy= -0.499469917063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4966419E-04 (-0.2457436E-04) number of electron 319.9999986 magnetization augmentation part 24.2835931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 0.9628 1.9132 free energy = -0.499469867399E+03 energy without entropy= -0.499469867399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8101051E-06 (-0.1594678E-04) number of electron 319.9999986 magnetization augmentation part 24.2836116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 2.2118 1.0061 1.0061 free energy = -0.499469866589E+03 energy without entropy= -0.499469866589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 430( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4373927E-05 (-0.3328563E-05) number of electron 319.9999986 magnetization augmentation part 24.2836116 magnetization free energy = -0.499469870963E+03 energy without entropy= -0.499469870963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6679 2 -41.6679 3 -44.6580 4 -44.6580 5-100.1209 6 -96.1222 7-100.1209 8 -96.1222 9 -79.8828 10 -75.7745 11 -79.8828 12 -75.7745 13 -80.2241 14 -75.4097 15 -80.2241 16 -75.4097 17 -79.4605 18 -76.2358 19 -79.4605 20 -76.2358 21 -79.8073 22 -76.0276 23 -79.8073 24 -76.0276 25 -78.5689 26 -77.1694 27 -78.5689 28 -77.1694 29 -78.5506 30 -76.6762 31 -78.5506 32 -76.6762 33 -77.5751 34 -77.3461 35 -77.5751 36 -77.3461 37 -80.8051 38 -80.7475 39 -80.8051 40 -80.7475 41 -80.7483 42 -80.6244 43 -80.7483 44 -80.6244 45 -81.6129 46 -79.9311 47 -81.6129 48 -79.9311 49 -42.5268 50 -39.4015 51 -42.5268 52 -39.4015 53 -42.3225 54 -40.6716 55 -42.3225 56 -40.6716 57 -42.3444 58 -39.9214 59 -42.3444 60 -39.9214 61 -42.1084 62 -39.8215 63 -42.1084 64 -39.8215 65 -41.4130 66 -39.7082 67 -41.4130 68 -39.7082 69 -40.0290 70 -41.0892 71 -40.0290 72 -41.0892 73 -43.7670 74 -44.2039 75 -43.7670 76 -44.2039 77 -44.1768 78 -44.1309 79 -44.1768 80 -44.1309 81 -44.1075 82 -44.1023 83 -44.1075 84 -44.1023 85 -43.5237 86 -44.1055 87 -43.5237 88 -44.1055 89 -45.4164 90 -43.3307 91 -45.4164 92 -43.3307 93 -45.4419 94 -43.2683 95 -45.4419 96 -43.2683 E-fermi : -1.7314 XC(G=0): -4.2313 alpha+bet : -3.1374 Fermi energy: -1.7314004808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5728 2.00000 2 -28.5547 2.00000 3 -26.3172 2.00000 4 -26.3055 2.00000 5 -25.7546 2.00000 6 -25.6566 2.00000 7 -25.5643 2.00000 8 -25.4816 2.00000 9 -25.4590 2.00000 10 -25.2222 2.00000 11 -25.1097 2.00000 12 -25.0593 2.00000 13 -24.6602 2.00000 14 -24.6531 2.00000 15 -24.5376 2.00000 16 -24.5157 2.00000 17 -24.4287 2.00000 18 -24.4086 2.00000 19 -24.3771 2.00000 20 -24.3632 2.00000 21 -24.1824 2.00000 22 -24.0819 2.00000 23 -23.3612 2.00000 24 -23.3338 2.00000 25 -23.2519 2.00000 26 -23.2471 2.00000 27 -22.2119 2.00000 28 -22.2116 2.00000 29 -21.8739 2.00000 30 -21.8696 2.00000 31 -21.7110 2.00000 32 -21.6306 2.00000 33 -21.3499 2.00000 34 -21.2384 2.00000 35 -20.4725 2.00000 36 -20.4062 2.00000 37 -20.3697 2.00000 38 -20.3370 2.00000 39 -20.1948 2.00000 40 -20.1243 2.00000 41 -14.8711 2.00000 42 -14.4879 2.00000 43 -14.1496 2.00000 44 -14.1230 2.00000 45 -13.8905 2.00000 46 -13.7725 2.00000 47 -13.5156 2.00000 48 -13.1829 2.00000 49 -12.9855 2.00000 50 -12.8680 2.00000 51 -12.8665 2.00000 52 -12.8633 2.00000 53 -12.6454 2.00000 54 -12.6131 2.00000 55 -12.0640 2.00000 56 -11.8832 2.00000 57 -11.8360 2.00000 58 -11.6912 2.00000 59 -11.6478 2.00000 60 -11.3244 2.00000 61 -11.2926 2.00000 62 -11.2539 2.00000 63 -11.1109 2.00000 64 -10.9725 2.00000 65 -10.8604 2.00000 66 -10.7780 2.00000 67 -10.7619 2.00000 68 -10.7119 2.00000 69 -10.6091 2.00000 70 -10.5372 2.00000 71 -10.4134 2.00000 72 -10.3131 2.00000 73 -10.2211 2.00000 74 -10.0998 2.00000 75 -10.0567 2.00000 76 -10.0562 2.00000 77 -10.0395 2.00000 78 -9.7959 2.00000 79 -9.7758 2.00000 80 -9.7509 2.00000 81 -9.7439 2.00000 82 -9.6642 2.00000 83 -9.6408 2.00000 84 -9.5241 2.00000 85 -9.2014 2.00000 86 -8.9052 2.00000 87 -8.8005 2.00000 88 -8.6956 2.00000 89 -8.5547 2.00000 90 -8.5151 2.00000 91 -8.4882 2.00000 92 -8.3905 2.00000 93 -8.3824 2.00000 94 -8.3233 2.00000 95 -8.2615 2.00000 96 -8.2564 2.00000 97 -8.1504 2.00000 98 -8.1093 2.00000 99 -8.0230 2.00000 100 -7.9998 2.00000 101 -7.9555 2.00000 102 -7.9425 2.00000 103 -7.9310 2.00000 104 -7.9281 2.00000 105 -7.8734 2.00000 106 -7.8570 2.00000 107 -7.7872 2.00000 108 -7.7821 2.00000 109 -7.7552 2.00000 110 -7.5779 2.00000 111 -7.5723 2.00000 112 -7.5414 2.00000 113 -7.5154 2.00000 114 -7.3646 2.00000 115 -7.2226 2.00000 116 -7.0011 2.00000 117 -6.8687 2.00000 118 -6.8307 2.00000 119 -6.8276 2.00000 120 -6.7904 2.00000 121 -6.7381 2.00000 122 -6.7050 2.00000 123 -6.5600 2.00000 124 -6.5556 2.00000 125 -6.3852 2.00000 126 -6.3713 2.00000 127 -6.2846 2.00000 128 -6.2772 2.00000 129 -6.2274 2.00000 130 -6.1218 2.00000 131 -6.0838 2.00000 132 -6.0238 2.00000 133 -5.4418 2.00000 134 -5.4024 2.00000 135 -5.3837 2.00000 136 -5.2762 2.00000 137 -5.1231 2.00000 138 -5.0578 2.00000 139 -4.9269 2.00000 140 -4.8018 2.00000 141 -4.5770 2.00000 142 -4.5528 2.00000 143 -4.5090 2.00000 144 -4.3426 2.00000 145 -4.3330 2.00000 146 -4.2445 2.00000 147 -4.0031 2.00000 148 -3.9777 2.00000 149 -3.8903 2.00000 150 -3.8752 2.00000 151 -3.7822 2.00000 152 -3.7662 2.00000 153 -3.5881 2.00000 154 -3.4780 2.00000 155 -2.5364 2.00000 156 -2.4835 2.00000 157 -2.3357 2.00000 158 -2.2299 2.00000 159 -2.0368 2.00000 160 -2.0162 2.00000 161 -1.4447 0.00000 162 -0.1930 0.00000 163 0.0402 0.00000 164 0.4568 0.00000 165 1.0318 0.00000 166 1.2718 0.00000 167 1.6542 0.00000 168 1.8478 0.00000 169 1.9541 0.00000 170 1.9915 0.00000 171 2.0551 0.00000 172 2.3293 0.00000 173 2.4544 0.00000 174 2.4576 0.00000 175 2.6425 0.00000 176 2.7728 0.00000 177 2.8986 0.00000 178 2.8991 0.00000 179 2.9467 0.00000 180 2.9910 0.00000 181 3.0195 0.00000 182 3.1830 0.00000 183 3.2559 0.00000 184 3.3200 0.00000 185 3.4402 0.00000 186 3.4574 0.00000 187 3.5362 0.00000 188 3.6967 0.00000 189 3.7532 0.00000 190 3.7749 0.00000 191 3.8513 0.00000 192 3.9554 0.00000 193 4.0991 0.00000 194 4.1149 0.00000 195 4.1645 0.00000 196 4.2015 0.00000 197 4.2488 0.00000 198 4.4490 0.00000 199 4.4699 0.00000 200 4.5541 0.00000 201 4.7474 0.00000 202 5.0528 0.00000 203 5.0604 0.00000 204 5.0638 0.00000 205 5.1397 0.00000 206 5.1978 0.00000 207 5.2000 0.00000 208 5.3022 0.00000 209 5.3234 0.00000 210 5.3767 0.00000 211 5.4398 0.00000 212 5.4865 0.00000 213 5.5052 0.00000 214 5.5491 0.00000 215 5.6156 0.00000 216 5.6562 0.00000 217 5.7127 0.00000 218 5.7723 0.00000 219 5.7870 0.00000 220 5.8131 0.00000 221 5.8312 0.00000 222 5.9304 0.00000 223 5.9790 0.00000 224 6.0309 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5661 2.00000 2 -28.5571 2.00000 3 -26.3137 2.00000 4 -26.3079 2.00000 5 -25.7364 2.00000 6 -25.6901 2.00000 7 -25.5396 2.00000 8 -25.5003 2.00000 9 -25.4104 2.00000 10 -25.2933 2.00000 11 -25.1015 2.00000 12 -25.0774 2.00000 13 -24.7115 2.00000 14 -24.7002 2.00000 15 -24.5313 2.00000 16 -24.5203 2.00000 17 -24.4849 2.00000 18 -24.4697 2.00000 19 -24.2562 2.00000 20 -24.2255 2.00000 21 -24.1620 2.00000 22 -24.0867 2.00000 23 -23.3569 2.00000 24 -23.3433 2.00000 25 -23.2492 2.00000 26 -23.2471 2.00000 27 -22.2084 2.00000 28 -22.2079 2.00000 29 -21.9107 2.00000 30 -21.9090 2.00000 31 -21.6607 2.00000 32 -21.6212 2.00000 33 -21.3128 2.00000 34 -21.2598 2.00000 35 -20.4517 2.00000 36 -20.4143 2.00000 37 -20.3744 2.00000 38 -20.3621 2.00000 39 -20.1723 2.00000 40 -20.1372 2.00000 41 -14.8437 2.00000 42 -14.6715 2.00000 43 -14.1434 2.00000 44 -14.1291 2.00000 45 -13.8966 2.00000 46 -13.8233 2.00000 47 -13.3770 2.00000 48 -13.2977 2.00000 49 -13.1217 2.00000 50 -13.0794 2.00000 51 -12.8215 2.00000 52 -12.8004 2.00000 53 -12.6055 2.00000 54 -12.5444 2.00000 55 -11.9940 2.00000 56 -11.9633 2.00000 57 -11.6352 2.00000 58 -11.5551 2.00000 59 -11.5444 2.00000 60 -11.3064 2.00000 61 -11.2783 2.00000 62 -11.2636 2.00000 63 -11.0489 2.00000 64 -10.9649 2.00000 65 -10.8704 2.00000 66 -10.8445 2.00000 67 -10.7923 2.00000 68 -10.6760 2.00000 69 -10.5719 2.00000 70 -10.5141 2.00000 71 -10.3233 2.00000 72 -10.2728 2.00000 73 -10.1426 2.00000 74 -10.1213 2.00000 75 -10.0858 2.00000 76 -10.0556 2.00000 77 -10.0331 2.00000 78 -10.0000 2.00000 79 -9.7610 2.00000 80 -9.7515 2.00000 81 -9.7321 2.00000 82 -9.6294 2.00000 83 -9.5818 2.00000 84 -9.4855 2.00000 85 -9.1682 2.00000 86 -8.9382 2.00000 87 -8.8488 2.00000 88 -8.7312 2.00000 89 -8.6100 2.00000 90 -8.5740 2.00000 91 -8.3893 2.00000 92 -8.3789 2.00000 93 -8.3358 2.00000 94 -8.3248 2.00000 95 -8.2524 2.00000 96 -8.2186 2.00000 97 -8.1684 2.00000 98 -8.1339 2.00000 99 -8.0955 2.00000 100 -8.0609 2.00000 101 -8.0486 2.00000 102 -8.0064 2.00000 103 -7.9841 2.00000 104 -7.8782 2.00000 105 -7.8696 2.00000 106 -7.8176 2.00000 107 -7.7952 2.00000 108 -7.7288 2.00000 109 -7.6849 2.00000 110 -7.6059 2.00000 111 -7.5604 2.00000 112 -7.5590 2.00000 113 -7.5165 2.00000 114 -7.5152 2.00000 115 -7.1491 2.00000 116 -7.0869 2.00000 117 -6.8700 2.00000 118 -6.8646 2.00000 119 -6.8025 2.00000 120 -6.7545 2.00000 121 -6.7470 2.00000 122 -6.7180 2.00000 123 -6.4750 2.00000 124 -6.4703 2.00000 125 -6.3992 2.00000 126 -6.3774 2.00000 127 -6.3325 2.00000 128 -6.2516 2.00000 129 -6.2251 2.00000 130 -6.2105 2.00000 131 -6.1368 2.00000 132 -6.1147 2.00000 133 -5.4762 2.00000 134 -5.4487 2.00000 135 -5.3575 2.00000 136 -5.2834 2.00000 137 -5.0891 2.00000 138 -5.0540 2.00000 139 -4.8947 2.00000 140 -4.8464 2.00000 141 -4.5735 2.00000 142 -4.5645 2.00000 143 -4.4432 2.00000 144 -4.3728 2.00000 145 -4.3415 2.00000 146 -4.3140 2.00000 147 -4.0173 2.00000 148 -4.0130 2.00000 149 -3.8686 2.00000 150 -3.8442 2.00000 151 -3.7863 2.00000 152 -3.7855 2.00000 153 -3.5514 2.00000 154 -3.4958 2.00000 155 -2.5103 2.00000 156 -2.4855 2.00000 157 -2.3065 2.00000 158 -2.2541 2.00000 159 -2.0381 2.00000 160 -2.0282 2.00000 161 -1.0854 0.00000 162 -0.3615 0.00000 163 0.3778 0.00000 164 0.5947 0.00000 165 0.7383 0.00000 166 1.2809 0.00000 167 1.4608 0.00000 168 1.7083 0.00000 169 1.8770 0.00000 170 1.9279 0.00000 171 2.1818 0.00000 172 2.3523 0.00000 173 2.4639 0.00000 174 2.5055 0.00000 175 2.5776 0.00000 176 2.7058 0.00000 177 2.8704 0.00000 178 2.8776 0.00000 179 3.0342 0.00000 180 3.0803 0.00000 181 3.1021 0.00000 182 3.1650 0.00000 183 3.3202 0.00000 184 3.3615 0.00000 185 3.4127 0.00000 186 3.4716 0.00000 187 3.5254 0.00000 188 3.5567 0.00000 189 3.7763 0.00000 190 3.8609 0.00000 191 3.9641 0.00000 192 3.9838 0.00000 193 4.2314 0.00000 194 4.2681 0.00000 195 4.3346 0.00000 196 4.3670 0.00000 197 4.3676 0.00000 198 4.4936 0.00000 199 4.6066 0.00000 200 4.6387 0.00000 201 4.7515 0.00000 202 4.7800 0.00000 203 4.8776 0.00000 204 5.0070 0.00000 205 5.0466 0.00000 206 5.0959 0.00000 207 5.1191 0.00000 208 5.2486 0.00000 209 5.2509 0.00000 210 5.3450 0.00000 211 5.4025 0.00000 212 5.4067 0.00000 213 5.5702 0.00000 214 5.5790 0.00000 215 5.6564 0.00000 216 5.6843 0.00000 217 5.7272 0.00000 218 5.7536 0.00000 219 5.8034 0.00000 220 5.8181 0.00000 221 5.8680 0.00000 222 5.8970 0.00000 223 6.0084 0.00000 224 6.0408 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5638 2.00000 2 -28.5638 2.00000 3 -26.3112 2.00000 4 -26.3112 2.00000 5 -25.7010 2.00000 6 -25.7010 2.00000 7 -25.5799 2.00000 8 -25.5799 2.00000 9 -25.2586 2.00000 10 -25.2586 2.00000 11 -25.1197 2.00000 12 -25.1197 2.00000 13 -24.6551 2.00000 14 -24.6551 2.00000 15 -24.5267 2.00000 16 -24.5267 2.00000 17 -24.4179 2.00000 18 -24.4179 2.00000 19 -24.3708 2.00000 20 -24.3708 2.00000 21 -24.1280 2.00000 22 -24.1280 2.00000 23 -23.3481 2.00000 24 -23.3481 2.00000 25 -23.2495 2.00000 26 -23.2495 2.00000 27 -22.2118 2.00000 28 -22.2118 2.00000 29 -21.8729 2.00000 30 -21.8729 2.00000 31 -21.6695 2.00000 32 -21.6695 2.00000 33 -21.2979 2.00000 34 -21.2979 2.00000 35 -20.4359 2.00000 36 -20.4359 2.00000 37 -20.3518 2.00000 38 -20.3518 2.00000 39 -20.1608 2.00000 40 -20.1608 2.00000 41 -14.7294 2.00000 42 -14.7294 2.00000 43 -14.1341 2.00000 44 -14.1341 2.00000 45 -13.6630 2.00000 46 -13.6630 2.00000 47 -13.4879 2.00000 48 -13.4879 2.00000 49 -12.9415 2.00000 50 -12.9415 2.00000 51 -12.8405 2.00000 52 -12.8405 2.00000 53 -12.6738 2.00000 54 -12.6738 2.00000 55 -11.9338 2.00000 56 -11.9338 2.00000 57 -11.7078 2.00000 58 -11.7078 2.00000 59 -11.5206 2.00000 60 -11.5206 2.00000 61 -11.2890 2.00000 62 -11.2890 2.00000 63 -11.0110 2.00000 64 -11.0110 2.00000 65 -10.8449 2.00000 66 -10.8449 2.00000 67 -10.7852 2.00000 68 -10.7852 2.00000 69 -10.5749 2.00000 70 -10.5749 2.00000 71 -10.3531 2.00000 72 -10.3531 2.00000 73 -10.1317 2.00000 74 -10.1317 2.00000 75 -10.0757 2.00000 76 -10.0757 2.00000 77 -9.8657 2.00000 78 -9.8657 2.00000 79 -9.7735 2.00000 80 -9.7735 2.00000 81 -9.7020 2.00000 82 -9.7020 2.00000 83 -9.6121 2.00000 84 -9.6121 2.00000 85 -9.0313 2.00000 86 -9.0313 2.00000 87 -8.7276 2.00000 88 -8.7276 2.00000 89 -8.5349 2.00000 90 -8.5349 2.00000 91 -8.4803 2.00000 92 -8.4803 2.00000 93 -8.3345 2.00000 94 -8.3345 2.00000 95 -8.2197 2.00000 96 -8.2197 2.00000 97 -8.1639 2.00000 98 -8.1639 2.00000 99 -8.0466 2.00000 100 -8.0466 2.00000 101 -8.0051 2.00000 102 -8.0051 2.00000 103 -7.8834 2.00000 104 -7.8834 2.00000 105 -7.8038 2.00000 106 -7.8038 2.00000 107 -7.7626 2.00000 108 -7.7626 2.00000 109 -7.6486 2.00000 110 -7.6486 2.00000 111 -7.5390 2.00000 112 -7.5390 2.00000 113 -7.5158 2.00000 114 -7.5158 2.00000 115 -7.1560 2.00000 116 -7.1560 2.00000 117 -6.9114 2.00000 118 -6.9114 2.00000 119 -6.7696 2.00000 120 -6.7696 2.00000 121 -6.7341 2.00000 122 -6.7341 2.00000 123 -6.4914 2.00000 124 -6.4914 2.00000 125 -6.3561 2.00000 126 -6.3561 2.00000 127 -6.2586 2.00000 128 -6.2586 2.00000 129 -6.2211 2.00000 130 -6.2211 2.00000 131 -6.0596 2.00000 132 -6.0596 2.00000 133 -5.4003 2.00000 134 -5.4003 2.00000 135 -5.3296 2.00000 136 -5.3296 2.00000 137 -5.0983 2.00000 138 -5.0983 2.00000 139 -4.8563 2.00000 140 -4.8563 2.00000 141 -4.5529 2.00000 142 -4.5529 2.00000 143 -4.3983 2.00000 144 -4.3983 2.00000 145 -4.3405 2.00000 146 -4.3405 2.00000 147 -4.0050 2.00000 148 -4.0050 2.00000 149 -3.8505 2.00000 150 -3.8505 2.00000 151 -3.8050 2.00000 152 -3.8050 2.00000 153 -3.5276 2.00000 154 -3.5276 2.00000 155 -2.5026 2.00000 156 -2.5026 2.00000 157 -2.2826 2.00000 158 -2.2826 2.00000 159 -2.0312 2.00000 160 -2.0312 2.00000 161 -1.0042 0.00000 162 -1.0042 0.00000 163 0.4343 0.00000 164 0.4343 0.00000 165 1.2809 0.00000 166 1.2809 0.00000 167 1.5997 0.00000 168 1.5997 0.00000 169 1.9920 0.00000 170 1.9920 0.00000 171 2.2161 0.00000 172 2.2161 0.00000 173 2.5271 0.00000 174 2.5271 0.00000 175 2.6546 0.00000 176 2.6546 0.00000 177 2.8909 0.00000 178 2.8909 0.00000 179 2.9699 0.00000 180 2.9699 0.00000 181 3.0960 0.00000 182 3.0960 0.00000 183 3.2111 0.00000 184 3.2111 0.00000 185 3.4823 0.00000 186 3.4823 0.00000 187 3.5669 0.00000 188 3.5669 0.00000 189 3.6716 0.00000 190 3.6716 0.00000 191 3.8906 0.00000 192 3.8906 0.00000 193 4.2684 0.00000 194 4.2684 0.00000 195 4.3597 0.00000 196 4.3597 0.00000 197 4.4752 0.00000 198 4.4752 0.00000 199 4.6094 0.00000 200 4.6094 0.00000 201 4.8335 0.00000 202 4.8335 0.00000 203 4.9139 0.00000 204 4.9139 0.00000 205 5.0016 0.00000 206 5.0016 0.00000 207 5.2206 0.00000 208 5.2206 0.00000 209 5.2802 0.00000 210 5.2802 0.00000 211 5.4554 0.00000 212 5.4554 0.00000 213 5.5033 0.00000 214 5.5033 0.00000 215 5.6001 0.00000 216 5.6001 0.00000 217 5.7432 0.00000 218 5.7432 0.00000 219 5.8831 0.00000 220 5.8831 0.00000 221 5.9272 0.00000 222 5.9272 0.00000 223 6.0285 0.00000 224 6.0285 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5616 2.00000 2 -28.5616 2.00000 3 -26.3118 2.00000 4 -26.3095 2.00000 5 -25.6962 2.00000 6 -25.6796 2.00000 7 -25.6075 2.00000 8 -25.5931 2.00000 9 -25.2506 2.00000 10 -25.2391 2.00000 11 -25.1400 2.00000 12 -25.1374 2.00000 13 -24.7190 2.00000 14 -24.7118 2.00000 15 -24.5268 2.00000 16 -24.5249 2.00000 17 -24.4825 2.00000 18 -24.4667 2.00000 19 -24.2430 2.00000 20 -24.2419 2.00000 21 -24.1194 2.00000 22 -24.1181 2.00000 23 -23.3560 2.00000 24 -23.3434 2.00000 25 -23.2487 2.00000 26 -23.2486 2.00000 27 -22.2093 2.00000 28 -22.2071 2.00000 29 -21.9190 2.00000 30 -21.9061 2.00000 31 -21.6521 2.00000 32 -21.6180 2.00000 33 -21.3158 2.00000 34 -21.2630 2.00000 35 -20.4534 2.00000 36 -20.4163 2.00000 37 -20.3690 2.00000 38 -20.3646 2.00000 39 -20.1772 2.00000 40 -20.1316 2.00000 41 -14.7874 2.00000 42 -14.7634 2.00000 43 -14.1404 2.00000 44 -14.1282 2.00000 45 -13.7726 2.00000 46 -13.7654 2.00000 47 -13.4438 2.00000 48 -13.4130 2.00000 49 -13.1241 2.00000 50 -13.0891 2.00000 51 -12.8411 2.00000 52 -12.8036 2.00000 53 -12.5814 2.00000 54 -12.5747 2.00000 55 -11.8926 2.00000 56 -11.8076 2.00000 57 -11.7197 2.00000 58 -11.6953 2.00000 59 -11.4929 2.00000 60 -11.3381 2.00000 61 -11.3288 2.00000 62 -11.1799 2.00000 63 -11.0363 2.00000 64 -10.9708 2.00000 65 -10.8856 2.00000 66 -10.8527 2.00000 67 -10.8132 2.00000 68 -10.6993 2.00000 69 -10.6209 2.00000 70 -10.4324 2.00000 71 -10.3069 2.00000 72 -10.2429 2.00000 73 -10.1294 2.00000 74 -10.1264 2.00000 75 -10.0814 2.00000 76 -10.0393 2.00000 77 -10.0382 2.00000 78 -9.9908 2.00000 79 -9.7307 2.00000 80 -9.7292 2.00000 81 -9.7112 2.00000 82 -9.6989 2.00000 83 -9.5701 2.00000 84 -9.5599 2.00000 85 -9.1176 2.00000 86 -9.0710 2.00000 87 -8.7749 2.00000 88 -8.7704 2.00000 89 -8.6518 2.00000 90 -8.5862 2.00000 91 -8.3927 2.00000 92 -8.3613 2.00000 93 -8.3288 2.00000 94 -8.3111 2.00000 95 -8.2433 2.00000 96 -8.2155 2.00000 97 -8.1610 2.00000 98 -8.1549 2.00000 99 -8.1363 2.00000 100 -8.0992 2.00000 101 -8.0248 2.00000 102 -8.0087 2.00000 103 -7.9117 2.00000 104 -7.8843 2.00000 105 -7.8073 2.00000 106 -7.8027 2.00000 107 -7.7079 2.00000 108 -7.6899 2.00000 109 -7.6798 2.00000 110 -7.6164 2.00000 111 -7.6075 2.00000 112 -7.5385 2.00000 113 -7.5203 2.00000 114 -7.4791 2.00000 115 -7.2455 2.00000 116 -7.0917 2.00000 117 -7.0231 2.00000 118 -6.8106 2.00000 119 -6.8054 2.00000 120 -6.7570 2.00000 121 -6.7465 2.00000 122 -6.6839 2.00000 123 -6.5158 2.00000 124 -6.4256 2.00000 125 -6.4100 2.00000 126 -6.3396 2.00000 127 -6.3376 2.00000 128 -6.2692 2.00000 129 -6.2258 2.00000 130 -6.2244 2.00000 131 -6.1222 2.00000 132 -6.1202 2.00000 133 -5.5052 2.00000 134 -5.4145 2.00000 135 -5.3441 2.00000 136 -5.2666 2.00000 137 -5.0811 2.00000 138 -5.0531 2.00000 139 -4.9106 2.00000 140 -4.8659 2.00000 141 -4.5933 2.00000 142 -4.5038 2.00000 143 -4.4719 2.00000 144 -4.3982 2.00000 145 -4.3228 2.00000 146 -4.3129 2.00000 147 -4.0114 2.00000 148 -4.0060 2.00000 149 -3.8951 2.00000 150 -3.8284 2.00000 151 -3.7979 2.00000 152 -3.7927 2.00000 153 -3.5354 2.00000 154 -3.4970 2.00000 155 -2.5185 2.00000 156 -2.4849 2.00000 157 -2.3198 2.00000 158 -2.2363 2.00000 159 -2.0430 2.00000 160 -2.0192 2.00000 161 -0.7683 0.00000 162 -0.7021 0.00000 163 0.3219 0.00000 164 0.3253 0.00000 165 1.0521 0.00000 166 1.0603 0.00000 167 1.5498 0.00000 168 1.7296 0.00000 169 2.0596 0.00000 170 2.1078 0.00000 171 2.2679 0.00000 172 2.3447 0.00000 173 2.4291 0.00000 174 2.5558 0.00000 175 2.7043 0.00000 176 2.7259 0.00000 177 2.8034 0.00000 178 2.9149 0.00000 179 3.0511 0.00000 180 3.1113 0.00000 181 3.1188 0.00000 182 3.1575 0.00000 183 3.2669 0.00000 184 3.2929 0.00000 185 3.3580 0.00000 186 3.4705 0.00000 187 3.5312 0.00000 188 3.5722 0.00000 189 3.6618 0.00000 190 3.6961 0.00000 191 3.9385 0.00000 192 3.9590 0.00000 193 4.1477 0.00000 194 4.1577 0.00000 195 4.2949 0.00000 196 4.4038 0.00000 197 4.5188 0.00000 198 4.5278 0.00000 199 4.6555 0.00000 200 4.6757 0.00000 201 4.7819 0.00000 202 4.8193 0.00000 203 4.8483 0.00000 204 4.9413 0.00000 205 4.9461 0.00000 206 4.9882 0.00000 207 5.0853 0.00000 208 5.1682 0.00000 209 5.1944 0.00000 210 5.3236 0.00000 211 5.4170 0.00000 212 5.4620 0.00000 213 5.5544 0.00000 214 5.5864 0.00000 215 5.6202 0.00000 216 5.6326 0.00000 217 5.6569 0.00000 218 5.7101 0.00000 219 5.7653 0.00000 220 5.8381 0.00000 221 5.8444 0.00000 222 5.9053 0.00000 223 5.9196 0.00000 224 5.9644 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.978 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.022 -0.001 0.005 -0.004 0.008 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288870 Edisp (eV): -5.35965 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79767.70845 80198.97250-86733.28816 -377.80614 363.82269 333.21273 Hartree 84544.35618 84874.47399-78945.75623 -205.24183 173.15083 199.62740 E(xc) -1470.79737 -1470.13456 -1473.65012 -0.88464 1.00842 0.89612 Local ************************161315.58250 552.05059 -497.94967 -506.77872 n-local -843.18681 -834.65891 -857.18237 -2.29957 0.46935 0.85740 augment 207.55451 208.34724 219.81458 1.97609 -2.55221 -1.56687 Kinetic 6076.40562 6073.36933 6264.89050 32.44918 -37.56912 -26.63782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80863 -6.67607 -5.93391 0.12373 -0.07678 -0.01537 ------------------------------------------------------------------------------------- Total 3.44975 0.38639 -2.78456 0.36741 0.30351 -0.40513 in kB 2.97783 0.33353 -2.40364 0.31715 0.26199 -0.34971 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.385E+01 0.325E+00 0.147E+03 -.305E+01 -.302E-02 -.148E+03 -.788E+00 -.315E+00 0.139E+01 0.712E-04 0.418E-04 0.578E-03 0.385E+01 0.325E+00 0.147E+03 -.305E+01 -.302E-02 -.148E+03 -.788E+00 -.315E+00 0.139E+01 0.712E-04 0.418E-04 0.578E-03 -.181E+01 0.101E+01 -.283E+03 0.160E+01 -.164E+01 0.282E+03 0.207E+00 0.651E+00 0.109E+01 -.222E-03 -.936E-04 -.193E-02 -.181E+01 0.101E+01 -.283E+03 0.160E+01 -.164E+01 0.282E+03 0.207E+00 0.651E+00 0.109E+01 -.222E-03 -.936E-04 -.193E-02 -.522E+01 -.441E+01 -.293E+03 0.422E+01 0.604E+01 0.287E+03 0.999E+00 -.163E+01 0.590E+01 0.312E-03 -.342E-03 -.108E-02 0.321E+01 0.373E+01 0.996E+03 -.432E+01 -.662E+01 -.100E+04 0.110E+01 0.292E+01 0.578E+01 -.122E-02 0.714E-03 0.110E-02 -.522E+01 -.441E+01 -.293E+03 0.422E+01 0.604E+01 0.287E+03 0.999E+00 -.163E+01 0.590E+01 0.312E-03 -.342E-03 -.108E-02 0.321E+01 0.373E+01 0.996E+03 -.432E+01 -.662E+01 -.100E+04 0.110E+01 0.292E+01 0.578E+01 -.122E-02 0.714E-03 0.110E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.915E+01 -.880E-03 -.231E-03 -.114E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.332E+02 -.251E+02 0.204E+02 -.304E-03 0.303E-03 0.192E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.915E+01 -.880E-03 -.231E-03 -.114E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.332E+02 -.251E+02 0.204E+02 -.304E-03 0.303E-03 0.192E-02 -.669E+01 -.849E+02 -.872E+03 0.769E+01 0.951E+02 0.902E+03 -.102E+01 -.103E+02 -.306E+02 -.289E-03 -.662E-03 -.284E-02 -.204E+02 0.236E+03 0.125E+04 0.244E+02 -.279E+03 -.128E+04 -.405E+01 0.425E+02 0.321E+02 0.267E-02 -.308E-02 0.305E-02 -.669E+01 -.849E+02 -.872E+03 0.769E+01 0.951E+02 0.902E+03 -.102E+01 -.103E+02 -.306E+02 -.289E-03 -.662E-03 -.284E-02 -.204E+02 0.236E+03 0.125E+04 0.244E+02 -.279E+03 -.128E+04 -.405E+01 0.425E+02 0.321E+02 0.267E-02 -.308E-02 0.305E-02 -.268E+01 -.208E+03 0.226E+02 0.297E+01 0.250E+03 -.524E+02 -.317E+00 -.416E+02 0.298E+02 0.341E-03 0.414E-03 -.105E-02 0.645E+02 0.997E+02 0.476E+03 -.702E+02 -.113E+03 -.446E+03 0.566E+01 0.134E+02 -.298E+02 -.811E-03 0.893E-03 0.205E-02 -.268E+01 -.208E+03 0.226E+02 0.297E+01 0.250E+03 -.524E+02 -.317E+00 -.416E+02 0.298E+02 0.341E-03 0.414E-03 -.105E-02 0.645E+02 0.997E+02 0.476E+03 -.702E+02 -.113E+03 -.446E+03 0.566E+01 0.134E+02 -.298E+02 -.811E-03 0.893E-03 0.205E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 0.186E-03 -.708E-04 -.152E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.126E-02 -.232E-03 0.283E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 0.186E-03 -.708E-04 -.152E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 0.126E-02 -.232E-03 0.283E-02 -.983E+01 -.166E+02 0.200E+03 -.322E+01 0.994E+01 -.235E+03 0.130E+02 0.666E+01 0.357E+02 0.233E-02 -.757E-03 0.172E-02 0.214E+02 0.272E+02 0.606E+03 -.127E+02 -.384E+02 -.579E+03 -.877E+01 0.112E+02 -.273E+02 0.422E-02 -.462E-02 -.208E-02 -.983E+01 -.166E+02 0.200E+03 -.322E+01 0.994E+01 -.235E+03 0.130E+02 0.666E+01 0.357E+02 0.233E-02 -.757E-03 0.172E-02 0.214E+02 0.272E+02 0.606E+03 -.127E+02 -.384E+02 -.579E+03 -.877E+01 0.112E+02 -.273E+02 0.422E-02 -.462E-02 -.208E-02 -.329E+02 0.425E+02 0.952E+02 0.674E+02 -.557E+02 -.743E+02 -.344E+02 0.132E+02 -.209E+02 -.115E-02 -.183E-02 0.724E-03 0.479E+02 -.545E+02 0.757E+03 -.724E+02 0.635E+02 -.748E+03 0.246E+02 -.904E+01 -.900E+01 0.726E-03 0.225E-02 0.316E-02 -.329E+02 0.425E+02 0.952E+02 0.674E+02 -.557E+02 -.743E+02 -.344E+02 0.132E+02 -.209E+02 -.115E-02 -.183E-02 0.724E-03 0.479E+02 -.545E+02 0.757E+03 -.724E+02 0.635E+02 -.748E+03 0.246E+02 -.904E+01 -.900E+01 0.726E-03 0.225E-02 0.316E-02 0.534E+02 -.298E+02 0.179E+03 -.751E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.326E-02 0.100E-02 0.327E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.521E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.264E-02 0.767E-03 0.233E-02 0.534E+02 -.298E+02 0.179E+03 -.751E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.326E-02 0.100E-02 0.327E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.521E+00 -.483E+03 0.145E+02 0.130E+02 -.264E+02 0.264E-02 0.767E-03 0.233E-02 0.580E+00 -.484E+01 -.772E+03 -.183E+02 0.684E+01 0.800E+03 0.177E+02 -.197E+01 -.280E+02 -.208E-02 0.667E-03 -.365E-02 0.373E+02 0.170E+01 -.109E+04 -.574E+02 0.143E+02 0.112E+04 0.201E+02 -.161E+02 -.292E+02 -.261E-02 -.324E-02 -.783E-02 0.580E+00 -.484E+01 -.772E+03 -.183E+02 0.684E+01 0.800E+03 0.177E+02 -.197E+01 -.280E+02 -.208E-02 0.667E-03 -.365E-02 0.373E+02 0.170E+01 -.109E+04 -.574E+02 0.143E+02 0.112E+04 0.201E+02 -.161E+02 -.292E+02 -.261E-02 -.324E-02 -.783E-02 0.123E+01 -.652E+00 -.773E+03 0.159E+02 0.336E+01 0.799E+03 -.172E+02 -.268E+01 -.266E+02 -.276E-02 -.138E-02 -.603E-02 -.345E+02 0.972E+01 -.109E+04 0.560E+02 0.817E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.248E-02 0.270E-02 -.482E-02 0.123E+01 -.652E+00 -.773E+03 0.159E+02 0.336E+01 0.799E+03 -.172E+02 -.268E+01 -.266E+02 -.276E-02 -.138E-02 -.603E-02 -.345E+02 0.972E+01 -.109E+04 0.560E+02 0.817E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.248E-02 0.270E-02 -.482E-02 -.423E+02 -.168E+02 -.111E+04 0.752E+02 0.121E+02 0.109E+04 -.328E+02 0.471E+01 0.261E+02 -.727E-02 0.603E-02 -.887E-02 0.403E+01 -.680E+01 -.400E+03 -.265E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 -.100E-02 0.302E-03 -.137E-02 -.423E+02 -.168E+02 -.111E+04 0.752E+02 0.121E+02 0.109E+04 -.328E+02 0.471E+01 0.261E+02 -.727E-02 0.603E-02 -.887E-02 0.403E+01 -.680E+01 -.400E+03 -.265E+01 0.210E+02 0.425E+03 -.138E+01 -.142E+02 -.254E+02 -.100E-02 0.302E-03 -.137E-02 0.123E+02 -.538E+02 -.235E+02 -.144E+02 0.602E+02 0.285E+02 0.210E+01 -.639E+01 -.494E+01 0.299E-04 0.123E-03 0.206E-03 0.211E+01 0.122E+02 0.173E+03 -.345E+00 -.151E+02 -.177E+03 -.177E+01 0.285E+01 0.431E+01 0.485E-04 -.197E-03 0.118E-03 0.123E+02 -.538E+02 -.235E+02 -.144E+02 0.602E+02 0.285E+02 0.210E+01 -.639E+01 -.494E+01 0.299E-04 0.123E-03 0.206E-03 0.211E+01 0.122E+02 0.173E+03 -.345E+00 -.151E+02 -.177E+03 -.177E+01 0.285E+01 0.431E+01 0.485E-04 -.197E-03 0.118E-03 -.487E+02 0.280E+02 -.666E+01 0.548E+02 -.323E+02 0.102E+02 -.609E+01 0.425E+01 -.354E+01 0.474E-04 0.235E-04 0.135E-03 0.419E+02 -.243E+02 0.143E+03 -.473E+02 0.294E+02 -.146E+03 0.540E+01 -.506E+01 0.271E+01 -.150E-03 -.377E-04 0.922E-04 -.487E+02 0.280E+02 -.666E+01 0.548E+02 -.323E+02 0.102E+02 -.609E+01 0.425E+01 -.354E+01 0.474E-04 0.235E-04 0.135E-03 0.419E+02 -.243E+02 0.143E+03 -.473E+02 0.294E+02 -.146E+03 0.540E+01 -.506E+01 0.271E+01 -.150E-03 -.377E-04 0.922E-04 0.567E+02 0.468E+02 0.661E+02 -.625E+02 -.513E+02 -.698E+02 0.589E+01 0.454E+01 0.369E+01 0.396E-04 -.131E-03 0.413E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 -.245E-03 0.267E-04 0.348E-03 0.567E+02 0.468E+02 0.661E+02 -.625E+02 -.513E+02 -.698E+02 0.589E+01 0.454E+01 0.369E+01 0.396E-04 -.131E-03 0.413E-03 -.358E+02 -.231E+02 0.112E+03 0.420E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 -.245E-03 0.267E-04 0.348E-03 0.251E+02 -.608E+02 0.187E+02 -.279E+02 0.684E+02 -.189E+02 0.274E+01 -.758E+01 0.191E+00 -.467E-04 0.274E-04 0.289E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.307E+02 -.195E+03 -.804E+00 0.571E+01 0.455E+01 -.754E-04 0.942E-04 0.279E-03 0.251E+02 -.608E+02 0.187E+02 -.279E+02 0.684E+02 -.189E+02 0.274E+01 -.758E+01 0.191E+00 -.467E-04 0.274E-04 0.289E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.307E+02 -.195E+03 -.804E+00 0.571E+01 0.455E+01 -.754E-04 0.942E-04 0.279E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.718E+02 -.749E+01 -.828E+00 0.259E+01 -.875E-04 0.655E-04 0.423E-03 -.486E+00 -.332E+01 0.159E+03 -.267E+01 0.387E+01 -.164E+03 0.317E+01 -.544E+00 0.456E+01 0.283E-03 0.983E-05 0.530E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.718E+02 -.749E+01 -.828E+00 0.259E+01 -.875E-04 0.655E-04 0.423E-03 -.486E+00 -.332E+01 0.159E+03 -.267E+01 0.387E+01 -.164E+03 0.317E+01 -.544E+00 0.456E+01 0.283E-03 0.983E-05 0.530E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.385E+01 0.371E+01 -.515E-04 0.193E-03 0.398E-03 -.609E+02 -.336E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.146E-03 -.867E-04 0.379E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.385E+01 0.371E+01 -.515E-04 0.193E-03 0.398E-03 -.609E+02 -.336E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.146E-03 -.867E-04 0.379E-03 0.220E+01 -.202E+02 -.430E+02 -.331E+01 0.244E+02 0.374E+02 0.112E+01 -.422E+01 0.562E+01 -.506E-04 0.706E-04 -.413E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.473E+00 0.708E+01 0.274E+01 -.464E-04 -.677E-04 -.920E-03 0.220E+01 -.202E+02 -.430E+02 -.331E+01 0.244E+02 0.374E+02 0.112E+01 -.422E+01 0.562E+01 -.506E-04 0.706E-04 -.413E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.473E+00 0.708E+01 0.274E+01 -.464E-04 -.677E-04 -.920E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.186E+02 0.105E+03 -.618E+01 0.404E+01 0.138E+01 0.113E-03 0.685E-05 -.655E-03 -.494E+02 -.200E+02 -.149E+03 0.557E+02 0.225E+02 0.146E+03 -.626E+01 -.244E+01 0.314E+01 0.226E-03 -.842E-04 -.108E-02 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.186E+02 0.105E+03 -.618E+01 0.404E+01 0.138E+01 0.113E-03 0.685E-05 -.655E-03 -.494E+02 -.200E+02 -.149E+03 0.557E+02 0.225E+02 0.146E+03 -.626E+01 -.244E+01 0.314E+01 0.226E-03 -.842E-04 -.108E-02 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.605E+01 0.405E+01 0.140E+01 -.882E-04 -.925E-04 -.585E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.645E+01 -.227E+01 0.320E+01 0.149E-03 0.797E-04 -.829E-03 0.479E+02 0.154E+02 -.106E+03 -.539E+02 -.195E+02 0.105E+03 0.605E+01 0.405E+01 0.140E+01 -.882E-04 -.925E-04 -.585E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.645E+01 -.227E+01 0.320E+01 0.149E-03 0.797E-04 -.829E-03 -.286E+01 -.146E+02 -.446E+02 0.396E+01 0.184E+02 0.393E+02 -.113E+01 -.383E+01 0.535E+01 -.558E-04 0.192E-04 -.551E-03 -.141E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.174E+00 0.749E+01 0.201E+01 -.486E-04 0.164E-03 -.102E-02 -.286E+01 -.146E+02 -.446E+02 0.396E+01 0.184E+02 0.393E+02 -.113E+01 -.383E+01 0.535E+01 -.558E-04 0.192E-04 -.551E-03 -.141E+02 0.663E+02 -.155E+03 0.143E+02 -.738E+02 0.153E+03 -.174E+00 0.749E+01 0.201E+01 -.486E-04 0.164E-03 -.102E-02 0.454E+02 -.675E+02 -.196E+03 -.502E+02 0.744E+02 0.197E+03 0.476E+01 -.689E+01 -.455E+00 -.155E-03 -.129E-03 -.127E-02 0.391E+02 0.104E+02 -.326E+01 -.457E+02 -.119E+02 -.875E+00 0.667E+01 0.150E+01 0.410E+01 -.377E-04 0.962E-05 -.999E-04 0.454E+02 -.675E+02 -.196E+03 -.502E+02 0.744E+02 0.197E+03 0.476E+01 -.689E+01 -.455E+00 -.155E-03 -.129E-03 -.127E-02 0.391E+02 0.104E+02 -.326E+01 -.457E+02 -.119E+02 -.875E+00 0.667E+01 0.150E+01 0.410E+01 -.377E-04 0.962E-05 -.999E-04 0.182E+02 0.479E+02 -.249E+03 -.201E+02 -.531E+02 0.256E+03 0.185E+01 0.518E+01 -.642E+01 -.186E-03 -.158E-03 -.926E-03 -.334E+02 0.203E+02 -.533E+01 0.397E+02 -.229E+02 0.132E+01 -.632E+01 0.255E+01 0.398E+01 -.566E-04 -.332E-04 -.948E-04 0.182E+02 0.479E+02 -.249E+03 -.201E+02 -.531E+02 0.256E+03 0.185E+01 0.518E+01 -.642E+01 -.186E-03 -.158E-03 -.926E-03 -.334E+02 0.203E+02 -.533E+01 0.397E+02 -.229E+02 0.132E+01 -.632E+01 0.255E+01 0.398E+01 -.566E-04 -.332E-04 -.948E-04 ----------------------------------------------------------------------------------------------- 0.103E+02 0.199E+02 0.160E+03 -.199E-12 -.103E-11 0.402E-12 -.103E+02 -.199E+02 -.160E+03 -.113E-01 -.113E-02 -.506E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12349 -0.17188 15.15621 0.016589 0.017243 -0.004585 3.48175 4.77842 15.15621 0.016589 0.017243 -0.004585 6.86833 9.14425 21.21882 -0.007126 0.017710 0.005831 3.26309 4.19395 21.21882 -0.007126 0.017710 0.005831 3.20133 8.19494 19.00360 0.004201 -0.010217 0.007585 3.94822 1.48685 12.68108 -0.013661 0.041889 -0.017433 6.80656 3.24465 19.00360 0.004201 -0.010217 0.007585 0.34298 6.43715 12.68108 -0.013661 0.041889 -0.017433 0.83635 2.44335 18.80905 -0.008395 -0.027391 0.002429 6.45639 7.35802 12.31176 0.028190 -0.036940 -0.000785 4.44158 7.39364 18.80905 -0.008395 -0.027391 0.002429 2.85116 2.40772 12.31176 0.028190 -0.036940 -0.000785 3.24611 8.71589 20.48747 -0.009976 -0.002708 0.007757 4.06447 0.30901 11.85481 -0.003087 -0.005618 0.013680 6.85135 3.76559 20.48747 -0.009976 -0.002708 0.007757 0.45923 5.25930 11.85481 -0.003087 -0.005618 0.013680 3.13027 9.36532 18.15864 -0.018766 0.005030 -0.006489 3.67115 1.00062 14.15261 0.004397 0.001071 0.009334 6.73550 4.41503 18.15864 -0.018766 0.005030 -0.006489 0.06592 5.95091 14.15261 0.004397 0.001071 0.009334 2.02565 7.30012 18.88991 0.029849 0.018733 -0.005848 5.24158 2.26875 12.76279 -0.018989 -0.006462 0.006929 5.63088 2.34983 18.88991 0.029849 0.018733 -0.005848 1.63634 7.21905 12.76279 -0.018989 -0.006462 0.006929 1.19630 0.62940 16.57856 0.000526 0.008849 0.011199 5.53301 8.73645 14.20717 -0.011254 0.004008 -0.012982 4.80153 5.57969 16.57856 0.000526 0.008849 0.011199 1.92778 3.78616 14.20717 -0.011254 0.004008 -0.012982 1.91471 5.05405 16.65065 -0.025489 -0.006687 -0.020985 4.96099 4.64443 13.85256 -0.009786 -0.018545 0.006182 5.51995 0.10376 16.65065 -0.025489 -0.006687 -0.020985 1.35576 9.59472 13.85256 -0.009786 -0.018545 0.006182 0.61779 7.73942 15.90006 0.011277 0.018475 0.007429 6.77516 1.87285 14.72390 0.004935 -0.008471 0.021069 4.22302 2.78912 15.90006 0.011277 0.018475 0.007429 3.16992 6.82315 14.72390 0.004935 -0.008471 0.021069 1.20351 0.58748 20.67845 -0.003867 0.019509 -0.027728 1.15974 7.85540 21.97111 -0.002195 -0.019811 -0.008272 4.80874 5.53777 20.67845 -0.003867 0.019509 -0.027728 4.76497 2.90511 21.97111 -0.002195 -0.019811 -0.008272 1.68525 5.50373 20.70045 -0.004273 0.020866 -0.021923 1.76279 2.93302 21.97773 -0.017141 -0.006455 -0.005059 5.29048 0.55344 20.70045 -0.004273 0.020866 -0.021923 5.36802 7.88332 21.97773 -0.017141 -0.006455 -0.005059 3.25600 5.19125 23.11825 -0.012057 0.002360 0.005381 3.25582 3.39504 19.38429 -0.005893 0.004713 0.001155 6.86123 0.24096 23.11825 -0.012057 0.002360 0.005381 6.86106 8.34534 19.38429 -0.005893 0.004713 0.001155 0.96367 1.36517 17.17175 -0.003420 0.003970 -0.004065 5.88133 8.19005 13.38208 0.006074 -0.009367 -0.000174 4.56891 6.31546 17.17175 -0.003420 0.003970 -0.004065 2.27610 3.23976 13.38208 0.006074 -0.009367 -0.000174 1.91549 0.13661 17.02020 0.005885 -0.014574 0.006278 4.86165 9.37425 13.86077 0.013815 -0.012664 -0.010666 5.52072 5.08690 17.02020 0.005885 -0.014574 0.006278 1.25642 4.42396 13.86077 0.013815 -0.012664 -0.010666 1.20905 4.53568 16.21537 0.015392 0.012475 0.003793 5.82069 5.14950 13.92893 -0.006932 -0.015111 -0.008692 4.81429 9.48598 16.21537 0.015392 0.012475 0.003793 2.21546 0.19920 13.92893 -0.006932 -0.015111 -0.008692 1.56561 5.97418 16.61607 0.008221 -0.001060 0.002340 5.08591 3.86050 13.24298 0.014108 0.020940 0.013290 5.17084 1.02389 16.61607 0.008221 -0.001060 0.002340 1.48068 8.81080 13.24298 0.014108 0.020940 0.013290 1.54425 7.83785 15.57587 -0.017859 0.001821 0.000427 6.18108 1.98667 13.87094 -0.000428 0.001475 -0.012039 5.14948 2.88755 15.57587 -0.017859 0.001821 0.000427 2.57585 6.93697 13.87094 -0.000428 0.001475 -0.012039 0.27098 7.03926 15.20586 -0.002613 -0.002696 0.000807 0.40582 2.33588 14.51132 0.005404 0.004460 -0.002936 3.87622 2.08897 15.20586 -0.002613 -0.002696 0.000807 4.01106 7.28617 14.51132 0.005404 0.004460 -0.002936 1.05279 1.18220 19.87744 0.004543 -0.014523 0.023785 1.10631 6.93338 21.60063 0.009968 0.014588 0.002741 4.65802 6.13249 19.87744 0.004543 -0.014523 0.023785 4.71154 1.98309 21.60063 0.009968 0.014588 0.002741 2.02018 0.05196 20.48185 0.005441 -0.004855 -0.005372 2.00039 8.17372 21.53396 0.003547 0.003091 0.007384 5.62541 5.00225 20.48185 0.005441 -0.004855 -0.005372 5.60563 3.22343 21.53396 0.003547 0.003091 0.007384 0.87365 4.95809 20.50043 0.005420 0.001635 -0.009172 0.91440 3.22392 21.54422 0.021508 -0.005659 0.007476 4.47889 0.00780 20.50043 0.005420 0.001635 -0.009172 4.51963 8.17421 21.54422 0.021508 -0.005659 0.007476 1.84862 6.09177 19.88448 -0.006510 -0.020917 0.012469 1.78046 1.97948 21.70638 -0.009961 0.016527 0.011603 5.45385 1.14147 19.88448 -0.006510 -0.020917 0.012469 5.38569 6.92977 21.70638 -0.009961 0.016527 0.011603 2.68703 5.97946 23.18974 -0.002521 0.002544 -0.003742 2.43587 3.20215 18.87283 0.009027 -0.002857 -0.004024 6.29226 1.02916 23.18974 -0.002521 0.002544 -0.003742 6.04110 8.15244 18.87283 0.009027 -0.002857 -0.004024 -0.58461 -0.33825 23.86356 -0.006190 -0.003181 -0.002722 0.43750 8.02179 18.88289 0.000070 -0.007211 -0.002657 3.02063 4.61204 23.86356 -0.006190 -0.003181 -0.002722 4.04274 3.07150 18.88289 0.000070 -0.007211 -0.002657 ----------------------------------------------------------------------------------- total drift: 0.006085 -0.001871 0.007158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8295224942 eV energy without entropy= -504.8295224942 energy(sigma->0) = -504.82952249 d Force = 0.7911643E-03[ 0.621E-03, 0.961E-03] d Energy = 0.8517908E-03-0.606E-04 d Force =-0.1334107E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1334107E+02 0.791E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000852 1 .order -0.000791 -0.000961 -0.000621 (g-gl).g = 0.397E-02 g.g = 0.389E-02 gl.gl = 0.475E-02 g(Force) = 0.389E-02 g(Stress)= 0.000E+00 ortho =-0.563E-03 gamma = 0.83656 trial = 0.28133 opt step = 0.46641 (harmonic = 0.79407) maximal distance =0.00408861 next E = -504.829744 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6695298E-03 (-0.2395980E-01) number of electron 319.9999988 magnetization augmentation part 24.2841580 magnetization free energy = -0.499469197059E+03 energy without entropy= -0.499469197059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4822270E-03 (-0.5167396E-03) number of electron 319.9999988 magnetization augmentation part 24.2839305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.499469679286E+03 energy without entropy= -0.499469679286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1648461E-04 (-0.1050990E-04) number of electron 319.9999988 magnetization augmentation part 24.2842149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 0.9728 1.9606 free energy = -0.499469662802E+03 energy without entropy= -0.499469662802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 431( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2804023E-05 (-0.7524757E-05) number of electron 319.9999988 magnetization augmentation part 24.2842149 magnetization free energy = -0.499469665606E+03 energy without entropy= -0.499469665606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6711 2 -41.6711 3 -44.6594 4 -44.6594 5-100.1236 6 -96.1218 7-100.1236 8 -96.1218 9 -79.8871 10 -75.7779 11 -79.8871 12 -75.7779 13 -80.2260 14 -75.4071 15 -80.2260 16 -75.4071 17 -79.4621 18 -76.2349 19 -79.4621 20 -76.2349 21 -79.8094 22 -76.0263 23 -79.8094 24 -76.0263 25 -78.5719 26 -77.1732 27 -78.5719 28 -77.1732 29 -78.5536 30 -76.6777 31 -78.5536 32 -76.6777 33 -77.5769 34 -77.3492 35 -77.5769 36 -77.3492 37 -80.8066 38 -80.7486 39 -80.8066 40 -80.7486 41 -80.7512 42 -80.6261 43 -80.7512 44 -80.6261 45 -81.6131 46 -79.9338 47 -81.6131 48 -79.9338 49 -42.5281 50 -39.4117 51 -42.5281 52 -39.4117 53 -42.3270 54 -40.6773 55 -42.3270 56 -40.6773 57 -42.3473 58 -39.9243 59 -42.3473 60 -39.9243 61 -42.1172 62 -39.8169 63 -42.1172 64 -39.8169 65 -41.4162 66 -39.7165 67 -41.4162 68 -39.7165 69 -40.0309 70 -41.0925 71 -40.0309 72 -41.0925 73 -43.7695 74 -44.2079 75 -43.7695 76 -44.2079 77 -44.1760 78 -44.1276 79 -44.1760 80 -44.1276 81 -44.1108 82 -44.1016 83 -44.1108 84 -44.1016 85 -43.5302 86 -44.1067 87 -43.5302 88 -44.1067 89 -45.4164 90 -43.3345 91 -45.4164 92 -43.3345 93 -45.4416 94 -43.2713 95 -45.4416 96 -43.2713 E-fermi : -1.7332 XC(G=0): -4.2310 alpha+bet : -3.1374 Fermi energy: -1.7332354449 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5750 2.00000 2 -28.5569 2.00000 3 -26.3178 2.00000 4 -26.3061 2.00000 5 -25.7559 2.00000 6 -25.6581 2.00000 7 -25.5656 2.00000 8 -25.4828 2.00000 9 -25.4607 2.00000 10 -25.2240 2.00000 11 -25.1116 2.00000 12 -25.0611 2.00000 13 -24.6626 2.00000 14 -24.6556 2.00000 15 -24.5379 2.00000 16 -24.5159 2.00000 17 -24.4332 2.00000 18 -24.4125 2.00000 19 -24.3794 2.00000 20 -24.3655 2.00000 21 -24.1832 2.00000 22 -24.0831 2.00000 23 -23.3648 2.00000 24 -23.3374 2.00000 25 -23.2562 2.00000 26 -23.2514 2.00000 27 -22.2144 2.00000 28 -22.2141 2.00000 29 -21.8789 2.00000 30 -21.8747 2.00000 31 -21.7178 2.00000 32 -21.6376 2.00000 33 -21.3503 2.00000 34 -21.2387 2.00000 35 -20.4718 2.00000 36 -20.4037 2.00000 37 -20.3709 2.00000 38 -20.3386 2.00000 39 -20.1943 2.00000 40 -20.1251 2.00000 41 -14.8735 2.00000 42 -14.4904 2.00000 43 -14.1493 2.00000 44 -14.1225 2.00000 45 -13.8928 2.00000 46 -13.7746 2.00000 47 -13.5179 2.00000 48 -13.1839 2.00000 49 -12.9866 2.00000 50 -12.8704 2.00000 51 -12.8698 2.00000 52 -12.8656 2.00000 53 -12.6472 2.00000 54 -12.6145 2.00000 55 -12.0659 2.00000 56 -11.8856 2.00000 57 -11.8381 2.00000 58 -11.6943 2.00000 59 -11.6509 2.00000 60 -11.3251 2.00000 61 -11.2927 2.00000 62 -11.2561 2.00000 63 -11.1144 2.00000 64 -10.9778 2.00000 65 -10.8623 2.00000 66 -10.7797 2.00000 67 -10.7657 2.00000 68 -10.7140 2.00000 69 -10.6110 2.00000 70 -10.5394 2.00000 71 -10.4155 2.00000 72 -10.3154 2.00000 73 -10.2230 2.00000 74 -10.1037 2.00000 75 -10.0585 2.00000 76 -10.0584 2.00000 77 -10.0424 2.00000 78 -9.7980 2.00000 79 -9.7780 2.00000 80 -9.7541 2.00000 81 -9.7484 2.00000 82 -9.6670 2.00000 83 -9.6448 2.00000 84 -9.5250 2.00000 85 -9.2044 2.00000 86 -8.9077 2.00000 87 -8.8027 2.00000 88 -8.6977 2.00000 89 -8.5565 2.00000 90 -8.5176 2.00000 91 -8.4897 2.00000 92 -8.3920 2.00000 93 -8.3838 2.00000 94 -8.3248 2.00000 95 -8.2627 2.00000 96 -8.2579 2.00000 97 -8.1514 2.00000 98 -8.1107 2.00000 99 -8.0251 2.00000 100 -8.0019 2.00000 101 -7.9573 2.00000 102 -7.9446 2.00000 103 -7.9326 2.00000 104 -7.9297 2.00000 105 -7.8754 2.00000 106 -7.8592 2.00000 107 -7.7890 2.00000 108 -7.7846 2.00000 109 -7.7571 2.00000 110 -7.5801 2.00000 111 -7.5742 2.00000 112 -7.5435 2.00000 113 -7.5174 2.00000 114 -7.3656 2.00000 115 -7.2244 2.00000 116 -7.0023 2.00000 117 -6.8699 2.00000 118 -6.8322 2.00000 119 -6.8300 2.00000 120 -6.7927 2.00000 121 -6.7406 2.00000 122 -6.7074 2.00000 123 -6.5612 2.00000 124 -6.5574 2.00000 125 -6.3882 2.00000 126 -6.3740 2.00000 127 -6.2876 2.00000 128 -6.2796 2.00000 129 -6.2298 2.00000 130 -6.1241 2.00000 131 -6.0864 2.00000 132 -6.0264 2.00000 133 -5.4439 2.00000 134 -5.4054 2.00000 135 -5.3863 2.00000 136 -5.2792 2.00000 137 -5.1252 2.00000 138 -5.0599 2.00000 139 -4.9295 2.00000 140 -4.8043 2.00000 141 -4.5800 2.00000 142 -4.5552 2.00000 143 -4.5102 2.00000 144 -4.3436 2.00000 145 -4.3338 2.00000 146 -4.2461 2.00000 147 -4.0027 2.00000 148 -3.9782 2.00000 149 -3.8910 2.00000 150 -3.8753 2.00000 151 -3.7822 2.00000 152 -3.7662 2.00000 153 -3.5892 2.00000 154 -3.4795 2.00000 155 -2.5363 2.00000 156 -2.4838 2.00000 157 -2.3340 2.00000 158 -2.2287 2.00000 159 -2.0363 2.00000 160 -2.0156 2.00000 161 -1.4448 0.00000 162 -0.1919 0.00000 163 0.0391 0.00000 164 0.4569 0.00000 165 1.0312 0.00000 166 1.2709 0.00000 167 1.6535 0.00000 168 1.8474 0.00000 169 1.9521 0.00000 170 1.9895 0.00000 171 2.0547 0.00000 172 2.3285 0.00000 173 2.4520 0.00000 174 2.4551 0.00000 175 2.6393 0.00000 176 2.7714 0.00000 177 2.8964 0.00000 178 2.8975 0.00000 179 2.9447 0.00000 180 2.9883 0.00000 181 3.0177 0.00000 182 3.1816 0.00000 183 3.2540 0.00000 184 3.3182 0.00000 185 3.4382 0.00000 186 3.4551 0.00000 187 3.5366 0.00000 188 3.6946 0.00000 189 3.7524 0.00000 190 3.7732 0.00000 191 3.8500 0.00000 192 3.9539 0.00000 193 4.0981 0.00000 194 4.1151 0.00000 195 4.1641 0.00000 196 4.2004 0.00000 197 4.2480 0.00000 198 4.4483 0.00000 199 4.4684 0.00000 200 4.5530 0.00000 201 4.7471 0.00000 202 5.0515 0.00000 203 5.0596 0.00000 204 5.0624 0.00000 205 5.1405 0.00000 206 5.1962 0.00000 207 5.1995 0.00000 208 5.3015 0.00000 209 5.3224 0.00000 210 5.3757 0.00000 211 5.4374 0.00000 212 5.4840 0.00000 213 5.5041 0.00000 214 5.5480 0.00000 215 5.6148 0.00000 216 5.6553 0.00000 217 5.7117 0.00000 218 5.7705 0.00000 219 5.7865 0.00000 220 5.8112 0.00000 221 5.8299 0.00000 222 5.9294 0.00000 223 5.9797 0.00000 224 6.0289 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5684 2.00000 2 -28.5593 2.00000 3 -26.3143 2.00000 4 -26.3084 2.00000 5 -25.7378 2.00000 6 -25.6916 2.00000 7 -25.5409 2.00000 8 -25.5015 2.00000 9 -25.4122 2.00000 10 -25.2951 2.00000 11 -25.1034 2.00000 12 -25.0792 2.00000 13 -24.7148 2.00000 14 -24.7034 2.00000 15 -24.5316 2.00000 16 -24.5206 2.00000 17 -24.4869 2.00000 18 -24.4718 2.00000 19 -24.2591 2.00000 20 -24.2291 2.00000 21 -24.1630 2.00000 22 -24.0884 2.00000 23 -23.3605 2.00000 24 -23.3469 2.00000 25 -23.2534 2.00000 26 -23.2513 2.00000 27 -22.2109 2.00000 28 -22.2103 2.00000 29 -21.9161 2.00000 30 -21.9142 2.00000 31 -21.6671 2.00000 32 -21.6278 2.00000 33 -21.3133 2.00000 34 -21.2601 2.00000 35 -20.4514 2.00000 36 -20.4130 2.00000 37 -20.3746 2.00000 38 -20.3627 2.00000 39 -20.1724 2.00000 40 -20.1379 2.00000 41 -14.8462 2.00000 42 -14.6741 2.00000 43 -14.1430 2.00000 44 -14.1287 2.00000 45 -13.8986 2.00000 46 -13.8253 2.00000 47 -13.3792 2.00000 48 -13.2999 2.00000 49 -13.1240 2.00000 50 -13.0811 2.00000 51 -12.8225 2.00000 52 -12.8022 2.00000 53 -12.6072 2.00000 54 -12.5462 2.00000 55 -11.9961 2.00000 56 -11.9656 2.00000 57 -11.6378 2.00000 58 -11.5575 2.00000 59 -11.5470 2.00000 60 -11.3091 2.00000 61 -11.2795 2.00000 62 -11.2644 2.00000 63 -11.0525 2.00000 64 -10.9698 2.00000 65 -10.8726 2.00000 66 -10.8462 2.00000 67 -10.7959 2.00000 68 -10.6788 2.00000 69 -10.5732 2.00000 70 -10.5157 2.00000 71 -10.3257 2.00000 72 -10.2747 2.00000 73 -10.1445 2.00000 74 -10.1226 2.00000 75 -10.0882 2.00000 76 -10.0596 2.00000 77 -10.0371 2.00000 78 -10.0019 2.00000 79 -9.7648 2.00000 80 -9.7559 2.00000 81 -9.7346 2.00000 82 -9.6318 2.00000 83 -9.5848 2.00000 84 -9.4871 2.00000 85 -9.1708 2.00000 86 -8.9404 2.00000 87 -8.8511 2.00000 88 -8.7333 2.00000 89 -8.6121 2.00000 90 -8.5764 2.00000 91 -8.3903 2.00000 92 -8.3806 2.00000 93 -8.3371 2.00000 94 -8.3266 2.00000 95 -8.2542 2.00000 96 -8.2196 2.00000 97 -8.1695 2.00000 98 -8.1357 2.00000 99 -8.0976 2.00000 100 -8.0631 2.00000 101 -8.0503 2.00000 102 -8.0084 2.00000 103 -7.9861 2.00000 104 -7.8802 2.00000 105 -7.8710 2.00000 106 -7.8193 2.00000 107 -7.7972 2.00000 108 -7.7306 2.00000 109 -7.6869 2.00000 110 -7.6068 2.00000 111 -7.5625 2.00000 112 -7.5612 2.00000 113 -7.5187 2.00000 114 -7.5173 2.00000 115 -7.1508 2.00000 116 -7.0884 2.00000 117 -6.8716 2.00000 118 -6.8666 2.00000 119 -6.8039 2.00000 120 -6.7567 2.00000 121 -6.7494 2.00000 122 -6.7197 2.00000 123 -6.4773 2.00000 124 -6.4721 2.00000 125 -6.4022 2.00000 126 -6.3804 2.00000 127 -6.3351 2.00000 128 -6.2539 2.00000 129 -6.2275 2.00000 130 -6.2127 2.00000 131 -6.1392 2.00000 132 -6.1170 2.00000 133 -5.4787 2.00000 134 -5.4516 2.00000 135 -5.3599 2.00000 136 -5.2862 2.00000 137 -5.0912 2.00000 138 -5.0562 2.00000 139 -4.8972 2.00000 140 -4.8489 2.00000 141 -4.5762 2.00000 142 -4.5669 2.00000 143 -4.4446 2.00000 144 -4.3735 2.00000 145 -4.3423 2.00000 146 -4.3156 2.00000 147 -4.0175 2.00000 148 -4.0129 2.00000 149 -3.8693 2.00000 150 -3.8446 2.00000 151 -3.7862 2.00000 152 -3.7854 2.00000 153 -3.5526 2.00000 154 -3.4972 2.00000 155 -2.5104 2.00000 156 -2.4857 2.00000 157 -2.3049 2.00000 158 -2.2528 2.00000 159 -2.0376 2.00000 160 -2.0277 2.00000 161 -1.0851 0.00000 162 -0.3604 0.00000 163 0.3768 0.00000 164 0.5946 0.00000 165 0.7379 0.00000 166 1.2809 0.00000 167 1.4602 0.00000 168 1.7065 0.00000 169 1.8753 0.00000 170 1.9269 0.00000 171 2.1800 0.00000 172 2.3492 0.00000 173 2.4617 0.00000 174 2.5040 0.00000 175 2.5755 0.00000 176 2.7044 0.00000 177 2.8681 0.00000 178 2.8770 0.00000 179 3.0315 0.00000 180 3.0776 0.00000 181 3.1005 0.00000 182 3.1631 0.00000 183 3.3188 0.00000 184 3.3591 0.00000 185 3.4119 0.00000 186 3.4707 0.00000 187 3.5234 0.00000 188 3.5544 0.00000 189 3.7747 0.00000 190 3.8601 0.00000 191 3.9632 0.00000 192 3.9819 0.00000 193 4.2300 0.00000 194 4.2670 0.00000 195 4.3335 0.00000 196 4.3661 0.00000 197 4.3663 0.00000 198 4.4930 0.00000 199 4.6060 0.00000 200 4.6377 0.00000 201 4.7497 0.00000 202 4.7784 0.00000 203 4.8769 0.00000 204 5.0058 0.00000 205 5.0456 0.00000 206 5.0956 0.00000 207 5.1173 0.00000 208 5.2482 0.00000 209 5.2502 0.00000 210 5.3436 0.00000 211 5.4026 0.00000 212 5.4060 0.00000 213 5.5700 0.00000 214 5.5767 0.00000 215 5.6556 0.00000 216 5.6833 0.00000 217 5.7262 0.00000 218 5.7523 0.00000 219 5.8031 0.00000 220 5.8181 0.00000 221 5.8680 0.00000 222 5.8951 0.00000 223 6.0085 0.00000 224 6.0391 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5660 2.00000 2 -28.5660 2.00000 3 -26.3118 2.00000 4 -26.3118 2.00000 5 -25.7024 2.00000 6 -25.7024 2.00000 7 -25.5812 2.00000 8 -25.5812 2.00000 9 -25.2604 2.00000 10 -25.2604 2.00000 11 -25.1215 2.00000 12 -25.1215 2.00000 13 -24.6575 2.00000 14 -24.6575 2.00000 15 -24.5270 2.00000 16 -24.5270 2.00000 17 -24.4222 2.00000 18 -24.4222 2.00000 19 -24.3730 2.00000 20 -24.3730 2.00000 21 -24.1291 2.00000 22 -24.1291 2.00000 23 -23.3517 2.00000 24 -23.3517 2.00000 25 -23.2537 2.00000 26 -23.2537 2.00000 27 -22.2143 2.00000 28 -22.2143 2.00000 29 -21.8779 2.00000 30 -21.8779 2.00000 31 -21.6764 2.00000 32 -21.6764 2.00000 33 -21.2983 2.00000 34 -21.2983 2.00000 35 -20.4344 2.00000 36 -20.4344 2.00000 37 -20.3530 2.00000 38 -20.3530 2.00000 39 -20.1611 2.00000 40 -20.1611 2.00000 41 -14.7319 2.00000 42 -14.7319 2.00000 43 -14.1337 2.00000 44 -14.1337 2.00000 45 -13.6655 2.00000 46 -13.6655 2.00000 47 -13.4897 2.00000 48 -13.4897 2.00000 49 -12.9427 2.00000 50 -12.9427 2.00000 51 -12.8436 2.00000 52 -12.8436 2.00000 53 -12.6750 2.00000 54 -12.6750 2.00000 55 -11.9358 2.00000 56 -11.9358 2.00000 57 -11.7110 2.00000 58 -11.7110 2.00000 59 -11.5227 2.00000 60 -11.5227 2.00000 61 -11.2895 2.00000 62 -11.2895 2.00000 63 -11.0151 2.00000 64 -11.0151 2.00000 65 -10.8478 2.00000 66 -10.8478 2.00000 67 -10.7877 2.00000 68 -10.7877 2.00000 69 -10.5762 2.00000 70 -10.5762 2.00000 71 -10.3556 2.00000 72 -10.3556 2.00000 73 -10.1338 2.00000 74 -10.1338 2.00000 75 -10.0794 2.00000 76 -10.0794 2.00000 77 -9.8678 2.00000 78 -9.8678 2.00000 79 -9.7757 2.00000 80 -9.7757 2.00000 81 -9.7068 2.00000 82 -9.7068 2.00000 83 -9.6140 2.00000 84 -9.6140 2.00000 85 -9.0334 2.00000 86 -9.0334 2.00000 87 -8.7301 2.00000 88 -8.7301 2.00000 89 -8.5366 2.00000 90 -8.5366 2.00000 91 -8.4820 2.00000 92 -8.4820 2.00000 93 -8.3357 2.00000 94 -8.3357 2.00000 95 -8.2211 2.00000 96 -8.2211 2.00000 97 -8.1656 2.00000 98 -8.1656 2.00000 99 -8.0486 2.00000 100 -8.0486 2.00000 101 -8.0072 2.00000 102 -8.0072 2.00000 103 -7.8855 2.00000 104 -7.8855 2.00000 105 -7.8057 2.00000 106 -7.8057 2.00000 107 -7.7647 2.00000 108 -7.7647 2.00000 109 -7.6496 2.00000 110 -7.6496 2.00000 111 -7.5409 2.00000 112 -7.5409 2.00000 113 -7.5181 2.00000 114 -7.5181 2.00000 115 -7.1573 2.00000 116 -7.1573 2.00000 117 -6.9136 2.00000 118 -6.9136 2.00000 119 -6.7708 2.00000 120 -6.7708 2.00000 121 -6.7365 2.00000 122 -6.7365 2.00000 123 -6.4935 2.00000 124 -6.4935 2.00000 125 -6.3590 2.00000 126 -6.3590 2.00000 127 -6.2608 2.00000 128 -6.2608 2.00000 129 -6.2235 2.00000 130 -6.2235 2.00000 131 -6.0623 2.00000 132 -6.0623 2.00000 133 -5.4029 2.00000 134 -5.4029 2.00000 135 -5.3324 2.00000 136 -5.3324 2.00000 137 -5.1004 2.00000 138 -5.1004 2.00000 139 -4.8588 2.00000 140 -4.8588 2.00000 141 -4.5555 2.00000 142 -4.5555 2.00000 143 -4.3995 2.00000 144 -4.3995 2.00000 145 -4.3414 2.00000 146 -4.3414 2.00000 147 -4.0051 2.00000 148 -4.0051 2.00000 149 -3.8510 2.00000 150 -3.8510 2.00000 151 -3.8051 2.00000 152 -3.8051 2.00000 153 -3.5288 2.00000 154 -3.5288 2.00000 155 -2.5027 2.00000 156 -2.5027 2.00000 157 -2.2811 2.00000 158 -2.2811 2.00000 159 -2.0306 2.00000 160 -2.0306 2.00000 161 -1.0040 0.00000 162 -1.0040 0.00000 163 0.4333 0.00000 164 0.4333 0.00000 165 1.2811 0.00000 166 1.2811 0.00000 167 1.5986 0.00000 168 1.5986 0.00000 169 1.9910 0.00000 170 1.9910 0.00000 171 2.2141 0.00000 172 2.2141 0.00000 173 2.5259 0.00000 174 2.5259 0.00000 175 2.6528 0.00000 176 2.6528 0.00000 177 2.8892 0.00000 178 2.8892 0.00000 179 2.9680 0.00000 180 2.9680 0.00000 181 3.0937 0.00000 182 3.0937 0.00000 183 3.2089 0.00000 184 3.2089 0.00000 185 3.4807 0.00000 186 3.4807 0.00000 187 3.5649 0.00000 188 3.5649 0.00000 189 3.6710 0.00000 190 3.6710 0.00000 191 3.8886 0.00000 192 3.8886 0.00000 193 4.2677 0.00000 194 4.2677 0.00000 195 4.3587 0.00000 196 4.3587 0.00000 197 4.4744 0.00000 198 4.4744 0.00000 199 4.6082 0.00000 200 4.6082 0.00000 201 4.8331 0.00000 202 4.8331 0.00000 203 4.9130 0.00000 204 4.9130 0.00000 205 5.0012 0.00000 206 5.0012 0.00000 207 5.2193 0.00000 208 5.2193 0.00000 209 5.2790 0.00000 210 5.2790 0.00000 211 5.4546 0.00000 212 5.4546 0.00000 213 5.5028 0.00000 214 5.5028 0.00000 215 5.5988 0.00000 216 5.5988 0.00000 217 5.7425 0.00000 218 5.7425 0.00000 219 5.8822 0.00000 220 5.8822 0.00000 221 5.9267 0.00000 222 5.9267 0.00000 223 6.0286 0.00000 224 6.0286 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5639 2.00000 2 -28.5638 2.00000 3 -26.3123 2.00000 4 -26.3100 2.00000 5 -25.6976 2.00000 6 -25.6815 2.00000 7 -25.6084 2.00000 8 -25.5945 2.00000 9 -25.2527 2.00000 10 -25.2403 2.00000 11 -25.1413 2.00000 12 -25.1399 2.00000 13 -24.7222 2.00000 14 -24.7152 2.00000 15 -24.5271 2.00000 16 -24.5251 2.00000 17 -24.4845 2.00000 18 -24.4687 2.00000 19 -24.2458 2.00000 20 -24.2453 2.00000 21 -24.1212 2.00000 22 -24.1194 2.00000 23 -23.3596 2.00000 24 -23.3471 2.00000 25 -23.2529 2.00000 26 -23.2529 2.00000 27 -22.2118 2.00000 28 -22.2097 2.00000 29 -21.9245 2.00000 30 -21.9111 2.00000 31 -21.6586 2.00000 32 -21.6248 2.00000 33 -21.3163 2.00000 34 -21.2631 2.00000 35 -20.4534 2.00000 36 -20.4142 2.00000 37 -20.3707 2.00000 38 -20.3640 2.00000 39 -20.1777 2.00000 40 -20.1321 2.00000 41 -14.7900 2.00000 42 -14.7659 2.00000 43 -14.1400 2.00000 44 -14.1277 2.00000 45 -13.7755 2.00000 46 -13.7670 2.00000 47 -13.4450 2.00000 48 -13.4159 2.00000 49 -13.1262 2.00000 50 -13.0915 2.00000 51 -12.8423 2.00000 52 -12.8049 2.00000 53 -12.5831 2.00000 54 -12.5765 2.00000 55 -11.8948 2.00000 56 -11.8101 2.00000 57 -11.7223 2.00000 58 -11.6978 2.00000 59 -11.4951 2.00000 60 -11.3404 2.00000 61 -11.3296 2.00000 62 -11.1813 2.00000 63 -11.0402 2.00000 64 -10.9748 2.00000 65 -10.8880 2.00000 66 -10.8563 2.00000 67 -10.8154 2.00000 68 -10.7020 2.00000 69 -10.6222 2.00000 70 -10.4336 2.00000 71 -10.3092 2.00000 72 -10.2448 2.00000 73 -10.1317 2.00000 74 -10.1283 2.00000 75 -10.0842 2.00000 76 -10.0430 2.00000 77 -10.0417 2.00000 78 -9.9930 2.00000 79 -9.7338 2.00000 80 -9.7315 2.00000 81 -9.7152 2.00000 82 -9.7044 2.00000 83 -9.5706 2.00000 84 -9.5620 2.00000 85 -9.1207 2.00000 86 -9.0722 2.00000 87 -8.7769 2.00000 88 -8.7729 2.00000 89 -8.6542 2.00000 90 -8.5887 2.00000 91 -8.3939 2.00000 92 -8.3623 2.00000 93 -8.3305 2.00000 94 -8.3131 2.00000 95 -8.2445 2.00000 96 -8.2173 2.00000 97 -8.1624 2.00000 98 -8.1565 2.00000 99 -8.1385 2.00000 100 -8.1011 2.00000 101 -8.0269 2.00000 102 -8.0111 2.00000 103 -7.9136 2.00000 104 -7.8865 2.00000 105 -7.8091 2.00000 106 -7.8047 2.00000 107 -7.7096 2.00000 108 -7.6919 2.00000 109 -7.6805 2.00000 110 -7.6184 2.00000 111 -7.6091 2.00000 112 -7.5403 2.00000 113 -7.5223 2.00000 114 -7.4815 2.00000 115 -7.2472 2.00000 116 -7.0927 2.00000 117 -7.0253 2.00000 118 -6.8119 2.00000 119 -6.8072 2.00000 120 -6.7589 2.00000 121 -6.7489 2.00000 122 -6.6859 2.00000 123 -6.5180 2.00000 124 -6.4285 2.00000 125 -6.4129 2.00000 126 -6.3420 2.00000 127 -6.3401 2.00000 128 -6.2713 2.00000 129 -6.2282 2.00000 130 -6.2269 2.00000 131 -6.1247 2.00000 132 -6.1224 2.00000 133 -5.5076 2.00000 134 -5.4174 2.00000 135 -5.3465 2.00000 136 -5.2696 2.00000 137 -5.0833 2.00000 138 -5.0552 2.00000 139 -4.9130 2.00000 140 -4.8684 2.00000 141 -4.5958 2.00000 142 -4.5060 2.00000 143 -4.4740 2.00000 144 -4.3988 2.00000 145 -4.3238 2.00000 146 -4.3143 2.00000 147 -4.0114 2.00000 148 -4.0061 2.00000 149 -3.8955 2.00000 150 -3.8289 2.00000 151 -3.7979 2.00000 152 -3.7928 2.00000 153 -3.5365 2.00000 154 -3.4985 2.00000 155 -2.5187 2.00000 156 -2.4848 2.00000 157 -2.3180 2.00000 158 -2.2351 2.00000 159 -2.0425 2.00000 160 -2.0186 2.00000 161 -0.7673 0.00000 162 -0.7019 0.00000 163 0.3208 0.00000 164 0.3256 0.00000 165 1.0513 0.00000 166 1.0589 0.00000 167 1.5491 0.00000 168 1.7287 0.00000 169 2.0574 0.00000 170 2.1055 0.00000 171 2.2660 0.00000 172 2.3446 0.00000 173 2.4257 0.00000 174 2.5537 0.00000 175 2.7026 0.00000 176 2.7248 0.00000 177 2.8015 0.00000 178 2.9131 0.00000 179 3.0501 0.00000 180 3.1097 0.00000 181 3.1169 0.00000 182 3.1557 0.00000 183 3.2655 0.00000 184 3.2925 0.00000 185 3.3566 0.00000 186 3.4690 0.00000 187 3.5292 0.00000 188 3.5703 0.00000 189 3.6601 0.00000 190 3.6949 0.00000 191 3.9370 0.00000 192 3.9582 0.00000 193 4.1460 0.00000 194 4.1561 0.00000 195 4.2929 0.00000 196 4.4021 0.00000 197 4.5178 0.00000 198 4.5265 0.00000 199 4.6544 0.00000 200 4.6746 0.00000 201 4.7815 0.00000 202 4.8189 0.00000 203 4.8483 0.00000 204 4.9407 0.00000 205 4.9443 0.00000 206 4.9869 0.00000 207 5.0845 0.00000 208 5.1676 0.00000 209 5.1925 0.00000 210 5.3232 0.00000 211 5.4167 0.00000 212 5.4606 0.00000 213 5.5536 0.00000 214 5.5863 0.00000 215 5.6188 0.00000 216 5.6324 0.00000 217 5.6558 0.00000 218 5.7097 0.00000 219 5.7648 0.00000 220 5.8377 0.00000 221 5.8441 0.00000 222 5.9044 0.00000 223 5.9187 0.00000 224 5.9639 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.978 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.022 -0.001 0.005 -0.004 0.008 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.001 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288864 Edisp (eV): -5.36017 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79777.32181 80207.80777-86742.96459 -377.66640 363.15238 333.19636 Hartree 84552.72062 84882.62486-78954.19692 -205.28695 172.85966 199.71016 E(xc) -1470.80803 -1470.14680 -1473.66310 -0.88236 1.00788 0.89629 Local ************************161333.63043 552.03211 -497.02370 -506.85612 n-local -843.19128 -834.70289 -857.23706 -2.29720 0.45257 0.84748 augment 207.55569 208.34790 219.82376 1.96956 -2.55270 -1.56473 Kinetic 6076.37542 6073.41185 6265.06760 32.34272 -37.54950 -26.59540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80967 -6.67694 -5.93443 0.12393 -0.07716 -0.01560 ------------------------------------------------------------------------------------- Total 3.51107 0.41632 -2.73565 0.33540 0.26942 -0.38157 in kB 3.03076 0.35936 -2.36142 0.28952 0.23257 -0.32937 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.391E+01 0.327E+00 0.147E+03 -.311E+01 -.388E-02 -.148E+03 -.799E+00 -.315E+00 0.140E+01 -.244E-03 0.131E-03 0.908E-03 0.391E+01 0.327E+00 0.147E+03 -.311E+01 -.388E-02 -.148E+03 -.799E+00 -.315E+00 0.140E+01 -.244E-03 0.131E-03 0.908E-03 -.182E+01 0.101E+01 -.283E+03 0.161E+01 -.164E+01 0.282E+03 0.205E+00 0.653E+00 0.109E+01 -.158E-03 -.237E-03 -.211E-02 -.182E+01 0.101E+01 -.283E+03 0.161E+01 -.164E+01 0.282E+03 0.205E+00 0.653E+00 0.109E+01 -.158E-03 -.237E-03 -.211E-02 -.524E+01 -.453E+01 -.293E+03 0.423E+01 0.615E+01 0.287E+03 0.998E+00 -.161E+01 0.590E+01 -.672E-03 -.101E-02 -.185E-02 0.306E+01 0.383E+01 0.996E+03 -.419E+01 -.671E+01 -.100E+04 0.111E+01 0.290E+01 0.576E+01 0.589E-02 -.192E-02 0.911E-02 -.524E+01 -.453E+01 -.293E+03 0.423E+01 0.615E+01 0.287E+03 0.998E+00 -.161E+01 0.590E+01 -.672E-03 -.101E-02 -.185E-02 0.306E+01 0.383E+01 0.996E+03 -.419E+01 -.671E+01 -.100E+04 0.111E+01 0.290E+01 0.576E+01 0.589E-02 -.192E-02 0.911E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.913E+01 0.274E-04 -.185E-03 -.895E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.678E-02 -.569E-02 0.780E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.913E+01 0.274E-04 -.185E-03 -.895E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.678E-02 -.569E-02 0.780E-02 -.663E+01 -.848E+02 -.872E+03 0.763E+01 0.951E+02 0.902E+03 -.101E+01 -.103E+02 -.306E+02 0.840E-03 0.171E-03 -.278E-02 -.204E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.406E+01 0.425E+02 0.321E+02 -.236E-04 0.507E-03 0.459E-02 -.663E+01 -.848E+02 -.872E+03 0.763E+01 0.951E+02 0.902E+03 -.101E+01 -.103E+02 -.306E+02 0.840E-03 0.171E-03 -.278E-02 -.204E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.406E+01 0.425E+02 0.321E+02 -.236E-04 0.507E-03 0.459E-02 -.276E+01 -.208E+03 0.225E+02 0.306E+01 0.250E+03 -.523E+02 -.328E+00 -.416E+02 0.298E+02 0.188E-03 0.130E-02 -.163E-02 0.645E+02 0.998E+02 0.475E+03 -.702E+02 -.113E+03 -.446E+03 0.567E+01 0.134E+02 -.298E+02 -.478E-03 0.281E-04 0.423E-02 -.276E+01 -.208E+03 0.225E+02 0.306E+01 0.250E+03 -.523E+02 -.328E+00 -.416E+02 0.298E+02 0.188E-03 0.130E-02 -.163E-02 0.645E+02 0.998E+02 0.475E+03 -.702E+02 -.113E+03 -.446E+03 0.567E+01 0.134E+02 -.298E+02 -.478E-03 0.281E-04 0.423E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.121E-02 -.151E-02 -.141E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.322E-02 0.448E-03 0.474E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 -.121E-02 -.151E-02 -.141E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.322E-02 0.448E-03 0.474E-02 -.972E+01 -.166E+02 0.200E+03 -.337E+01 0.997E+01 -.235E+03 0.131E+02 0.667E+01 0.357E+02 0.174E-02 -.327E-03 0.175E-02 0.215E+02 0.270E+02 0.606E+03 -.128E+02 -.381E+02 -.579E+03 -.877E+01 0.111E+02 -.273E+02 0.114E-02 -.175E-02 0.311E-02 -.972E+01 -.166E+02 0.200E+03 -.337E+01 0.997E+01 -.235E+03 0.131E+02 0.667E+01 0.357E+02 0.174E-02 -.327E-03 0.175E-02 0.215E+02 0.270E+02 0.606E+03 -.128E+02 -.381E+02 -.579E+03 -.877E+01 0.111E+02 -.273E+02 0.114E-02 -.175E-02 0.311E-02 -.330E+02 0.426E+02 0.953E+02 0.674E+02 -.559E+02 -.744E+02 -.344E+02 0.133E+02 -.209E+02 -.127E-02 -.842E-03 0.130E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.904E+01 -.896E+01 0.131E-02 0.111E-02 0.452E-02 -.330E+02 0.426E+02 0.953E+02 0.674E+02 -.559E+02 -.744E+02 -.344E+02 0.133E+02 -.209E+02 -.127E-02 -.842E-03 0.130E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.904E+01 -.896E+01 0.131E-02 0.111E-02 0.452E-02 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.137E-02 0.198E-03 0.269E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.536E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 0.600E-03 0.777E-03 0.310E-02 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.137E-02 0.198E-03 0.269E-02 -.553E+02 -.125E+02 0.509E+03 0.408E+02 -.536E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 0.600E-03 0.777E-03 0.310E-02 0.503E+00 -.482E+01 -.772E+03 -.182E+02 0.679E+01 0.800E+03 0.177E+02 -.194E+01 -.280E+02 -.999E-03 0.593E-03 -.426E-02 0.373E+02 0.163E+01 -.109E+04 -.574E+02 0.144E+02 0.112E+04 0.201E+02 -.161E+02 -.293E+02 -.651E-03 -.290E-02 -.742E-02 0.503E+00 -.482E+01 -.772E+03 -.182E+02 0.679E+01 0.800E+03 0.177E+02 -.194E+01 -.280E+02 -.999E-03 0.593E-03 -.426E-02 0.373E+02 0.163E+01 -.109E+04 -.574E+02 0.144E+02 0.112E+04 0.201E+02 -.161E+02 -.293E+02 -.651E-03 -.290E-02 -.742E-02 0.122E+01 -.655E+00 -.772E+03 0.159E+02 0.334E+01 0.799E+03 -.172E+02 -.265E+01 -.266E+02 -.208E-02 -.546E-03 -.526E-02 -.345E+02 0.977E+01 -.109E+04 0.559E+02 0.812E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.120E-02 0.166E-02 -.543E-02 0.122E+01 -.655E+00 -.772E+03 0.159E+02 0.334E+01 0.799E+03 -.172E+02 -.265E+01 -.266E+02 -.208E-02 -.546E-03 -.526E-02 -.345E+02 0.977E+01 -.109E+04 0.559E+02 0.812E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.120E-02 0.166E-02 -.543E-02 -.425E+02 -.167E+02 -.111E+04 0.754E+02 0.120E+02 0.109E+04 -.329E+02 0.474E+01 0.260E+02 -.520E-02 0.398E-02 -.831E-02 0.406E+01 -.679E+01 -.400E+03 -.268E+01 0.210E+02 0.425E+03 -.139E+01 -.142E+02 -.254E+02 -.137E-03 -.298E-03 -.154E-02 -.425E+02 -.167E+02 -.111E+04 0.754E+02 0.120E+02 0.109E+04 -.329E+02 0.474E+01 0.260E+02 -.520E-02 0.398E-02 -.831E-02 0.406E+01 -.679E+01 -.400E+03 -.268E+01 0.210E+02 0.425E+03 -.139E+01 -.142E+02 -.254E+02 -.137E-03 -.298E-03 -.154E-02 0.123E+02 -.538E+02 -.235E+02 -.143E+02 0.602E+02 0.284E+02 0.210E+01 -.639E+01 -.494E+01 -.278E-04 0.239E-03 0.306E-03 0.205E+01 0.123E+02 0.173E+03 -.272E+00 -.152E+02 -.178E+03 -.178E+01 0.287E+01 0.433E+01 -.531E-03 0.727E-03 0.205E-02 0.123E+02 -.538E+02 -.235E+02 -.143E+02 0.602E+02 0.284E+02 0.210E+01 -.639E+01 -.494E+01 -.278E-04 0.239E-03 0.306E-03 0.205E+01 0.123E+02 0.173E+03 -.272E+00 -.152E+02 -.178E+03 -.178E+01 0.287E+01 0.433E+01 -.531E-03 0.727E-03 0.205E-02 -.487E+02 0.280E+02 -.663E+01 0.548E+02 -.323E+02 0.102E+02 -.610E+01 0.425E+01 -.354E+01 0.286E-03 -.882E-04 0.270E-03 0.420E+02 -.243E+02 0.143E+03 -.474E+02 0.294E+02 -.146E+03 0.541E+01 -.507E+01 0.271E+01 -.217E-03 0.187E-03 0.895E-03 -.487E+02 0.280E+02 -.663E+01 0.548E+02 -.323E+02 0.102E+02 -.610E+01 0.425E+01 -.354E+01 0.286E-03 -.882E-04 0.270E-03 0.420E+02 -.243E+02 0.143E+03 -.474E+02 0.294E+02 -.146E+03 0.541E+01 -.507E+01 0.271E+01 -.217E-03 0.187E-03 0.895E-03 0.567E+02 0.468E+02 0.662E+02 -.625E+02 -.513E+02 -.699E+02 0.588E+01 0.453E+01 0.370E+01 0.105E-04 0.237E-04 0.385E-03 -.358E+02 -.231E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 0.664E-03 0.335E-03 0.819E-03 0.567E+02 0.468E+02 0.662E+02 -.625E+02 -.513E+02 -.699E+02 0.588E+01 0.453E+01 0.370E+01 0.105E-04 0.237E-04 0.385E-03 -.358E+02 -.231E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 0.664E-03 0.335E-03 0.819E-03 0.251E+02 -.609E+02 0.187E+02 -.279E+02 0.685E+02 -.188E+02 0.274E+01 -.759E+01 0.185E+00 -.100E-03 -.184E-04 0.278E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.306E+02 -.195E+03 -.804E+00 0.570E+01 0.454E+01 0.237E-03 -.754E-03 0.324E-03 0.251E+02 -.609E+02 0.187E+02 -.279E+02 0.685E+02 -.188E+02 0.274E+01 -.759E+01 0.185E+00 -.100E-03 -.184E-04 0.278E-03 -.108E+02 0.250E+02 0.191E+03 0.116E+02 -.306E+02 -.195E+03 -.804E+00 0.570E+01 0.454E+01 0.237E-03 -.754E-03 0.324E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.717E+02 -.749E+01 -.827E+00 0.259E+01 -.115E-03 -.130E-03 0.372E-03 -.419E+00 -.334E+01 0.159E+03 -.276E+01 0.390E+01 -.164E+03 0.318E+01 -.547E+00 0.457E+01 -.180E-03 0.101E-03 0.437E-03 -.698E+02 -.156E+02 0.692E+02 0.773E+02 0.164E+02 -.717E+02 -.749E+01 -.827E+00 0.259E+01 -.115E-03 -.130E-03 0.372E-03 -.419E+00 -.334E+01 0.159E+03 -.276E+01 0.390E+01 -.164E+03 0.318E+01 -.547E+00 0.457E+01 -.180E-03 0.101E-03 0.437E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.777E-04 -.359E-03 0.970E-04 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.611E-03 -.139E-03 0.654E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.777E-04 -.359E-03 0.970E-04 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.611E-03 -.139E-03 0.654E-03 0.219E+01 -.202E+02 -.430E+02 -.330E+01 0.244E+02 0.374E+02 0.112E+01 -.422E+01 0.562E+01 0.705E-05 -.734E-04 -.302E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.474E+00 0.708E+01 0.274E+01 -.202E-04 -.939E-04 -.929E-03 0.219E+01 -.202E+02 -.430E+02 -.330E+01 0.244E+02 0.374E+02 0.112E+01 -.422E+01 0.562E+01 0.705E-05 -.734E-04 -.302E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.474E+00 0.708E+01 0.274E+01 -.202E-04 -.939E-04 -.929E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.618E+01 0.403E+01 0.139E+01 -.990E-04 0.179E-03 -.628E-03 -.494E+02 -.200E+02 -.149E+03 0.556E+02 0.225E+02 0.146E+03 -.625E+01 -.244E+01 0.314E+01 0.204E-03 -.113E-03 -.102E-02 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.618E+01 0.403E+01 0.139E+01 -.990E-04 0.179E-03 -.628E-03 -.494E+02 -.200E+02 -.149E+03 0.556E+02 0.225E+02 0.146E+03 -.625E+01 -.244E+01 0.314E+01 0.204E-03 -.113E-03 -.102E-02 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.248E-03 -.153E-03 -.636E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.227E+01 0.320E+01 0.259E-03 0.413E-05 -.772E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.248E-03 -.153E-03 -.636E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.227E+01 0.320E+01 0.259E-03 0.413E-05 -.772E-03 -.286E+01 -.146E+02 -.446E+02 0.397E+01 0.185E+02 0.392E+02 -.113E+01 -.384E+01 0.536E+01 -.637E-05 0.386E-03 -.943E-03 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.172E+00 0.748E+01 0.201E+01 0.186E-04 0.214E-03 -.102E-02 -.286E+01 -.146E+02 -.446E+02 0.397E+01 0.185E+02 0.392E+02 -.113E+01 -.384E+01 0.536E+01 -.637E-05 0.386E-03 -.943E-03 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.172E+00 0.748E+01 0.201E+01 0.186E-04 0.214E-03 -.102E-02 0.454E+02 -.676E+02 -.196E+03 -.501E+02 0.745E+02 0.197E+03 0.475E+01 -.690E+01 -.443E+00 -.579E-03 0.378E-03 -.109E-02 0.391E+02 0.104E+02 -.327E+01 -.457E+02 -.119E+02 -.869E+00 0.667E+01 0.150E+01 0.410E+01 0.111E-03 0.162E-05 -.778E-04 0.454E+02 -.676E+02 -.196E+03 -.501E+02 0.745E+02 0.197E+03 0.475E+01 -.690E+01 -.443E+00 -.579E-03 0.378E-03 -.109E-02 0.391E+02 0.104E+02 -.327E+01 -.457E+02 -.119E+02 -.869E+00 0.667E+01 0.150E+01 0.410E+01 0.111E-03 0.162E-05 -.778E-04 0.185E+02 0.479E+02 -.249E+03 -.204E+02 -.530E+02 0.256E+03 0.188E+01 0.517E+01 -.641E+01 -.204E-03 -.629E-03 -.437E-03 -.334E+02 0.203E+02 -.537E+01 0.397E+02 -.229E+02 0.135E+01 -.632E+01 0.255E+01 0.398E+01 0.272E-04 -.132E-03 -.467E-04 0.185E+02 0.479E+02 -.249E+03 -.204E+02 -.530E+02 0.256E+03 0.188E+01 0.517E+01 -.641E+01 -.204E-03 -.629E-03 -.437E-03 -.334E+02 0.203E+02 -.537E+01 0.397E+02 -.229E+02 0.135E+01 -.632E+01 0.255E+01 0.398E+01 0.272E-04 -.132E-03 -.467E-04 ----------------------------------------------------------------------------------------------- 0.104E+02 0.197E+02 0.160E+03 0.306E-12 0.213E-13 -.576E-11 -.104E+02 -.197E+02 -.160E+03 0.152E-01 -.124E-01 0.790E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12255 -0.17204 15.15640 0.011832 0.016605 -0.003844 3.48268 4.77826 15.15640 0.011832 0.016605 -0.003844 6.86788 9.14425 21.21877 -0.007669 0.019045 0.007937 3.26264 4.19396 21.21877 -0.007669 0.019045 0.007937 3.20112 8.19462 19.00338 -0.000774 0.004690 0.008875 3.94897 1.48681 12.68190 -0.005887 0.018561 -0.032693 6.80636 3.24432 19.00338 -0.000774 0.004690 0.008875 0.34374 6.43711 12.68190 -0.005887 0.018561 -0.032693 0.83606 2.44311 18.80928 -0.002169 -0.029525 0.000888 6.45730 7.35736 12.31173 0.018990 -0.027880 -0.005755 4.44129 7.39340 18.80928 -0.002169 -0.029525 0.000888 2.85206 2.40707 12.31173 0.018990 -0.027880 -0.005755 3.24540 8.71545 20.48758 -0.007861 -0.001424 0.002804 4.06561 0.30833 11.85595 -0.005206 0.008521 0.021998 6.85063 3.76516 20.48758 -0.007861 -0.001424 0.002804 0.46037 5.25862 11.85595 -0.005206 0.008521 0.021998 3.13037 9.36527 18.15845 -0.016548 -0.003749 0.001871 3.67134 1.00098 14.15321 0.005002 -0.000137 0.013234 6.73560 4.41498 18.15845 -0.016548 -0.003749 0.001871 0.06611 5.95127 14.15321 0.005002 -0.000137 0.013234 2.02542 7.30008 18.88951 0.027581 0.016447 -0.007014 5.24236 2.26865 12.76352 -0.025372 -0.003061 0.003857 5.63065 2.34978 18.88951 0.027581 0.016447 -0.007014 1.63712 7.21894 12.76352 -0.025372 -0.003061 0.003857 1.19683 0.62936 16.57884 -0.008890 0.018791 0.010692 5.53405 8.73579 14.20625 -0.013947 0.014196 0.016956 4.80206 5.57965 16.57884 -0.008890 0.018791 0.010692 1.92882 3.78550 14.20625 -0.013947 0.014196 0.016956 1.91456 5.05362 16.65030 -0.014010 -0.026805 -0.020277 4.96133 4.64474 13.85273 -0.009822 -0.037590 -0.007637 5.51980 0.10333 16.65030 -0.014010 -0.026805 -0.020277 1.35609 9.59503 13.85273 -0.009822 -0.037590 -0.007637 0.61860 7.73944 15.90056 0.007897 0.021970 0.008650 6.77586 1.87288 14.72422 0.014111 -0.010251 0.035082 4.22383 2.78915 15.90056 0.007897 0.021970 0.008650 3.17062 6.82318 14.72422 0.014111 -0.010251 0.035082 1.20293 0.58746 20.67875 0.006698 0.015597 -0.029099 1.15902 7.85516 21.97076 0.008964 -0.010428 -0.010660 4.80817 5.53775 20.67875 0.006698 0.015597 -0.029099 4.76426 2.90487 21.97076 0.008964 -0.010428 -0.010660 1.68460 5.50338 20.69967 -0.002976 0.017929 -0.011916 1.76227 2.93352 21.97824 -0.023705 -0.008399 -0.011806 5.28984 0.55308 20.69967 -0.002976 0.017929 -0.011916 5.36751 7.88382 21.97824 -0.023705 -0.008399 -0.011806 3.25439 5.19228 23.11806 -0.008033 -0.000692 0.003116 3.25568 3.39515 19.38431 -0.006310 0.004675 0.003113 6.85962 0.24198 23.11806 -0.008033 -0.000692 0.003116 6.86092 8.34544 19.38431 -0.006310 0.004675 0.003113 0.96460 1.36552 17.17195 -0.001567 -0.002032 -0.008208 5.88241 8.18945 13.38234 0.010424 -0.017696 -0.017497 4.56984 6.31581 17.17195 -0.001567 -0.002032 -0.008208 2.27718 3.23916 13.38234 0.010424 -0.017696 -0.017497 1.91622 0.13677 17.02000 0.011671 -0.018608 0.010711 4.86282 9.37321 13.85957 0.009359 -0.008242 -0.016327 5.52145 5.08706 17.02000 0.011671 -0.018608 0.010711 1.25758 4.42292 13.85957 0.009359 -0.008242 -0.016327 1.20911 4.53587 16.21400 0.014289 0.012364 0.003291 5.82102 5.14953 13.92913 -0.002526 -0.011797 -0.008023 4.81434 9.48617 16.21400 0.014289 0.012364 0.003291 2.21578 0.19923 13.92913 -0.002526 -0.011797 -0.008023 1.56607 5.97347 16.61658 0.000689 0.018499 0.001337 5.08652 3.86021 13.24312 0.011524 0.033150 0.023920 5.17130 1.02318 16.61658 0.000689 0.018499 0.001337 1.48128 8.81051 13.24312 0.011524 0.033150 0.023920 1.54511 7.83784 15.57668 -0.016627 0.000850 -0.000655 6.18215 1.98678 13.87184 -0.008119 0.002270 -0.023472 5.15035 2.88754 15.57668 -0.016627 0.000850 -0.000655 2.57691 6.93707 13.87184 -0.008119 0.002270 -0.023472 0.27164 7.03948 15.20631 -0.002102 -0.004765 -0.000571 0.40669 2.33566 14.51173 0.005306 0.004268 -0.003465 3.87688 2.08919 15.20631 -0.002102 -0.004765 -0.000571 4.01193 7.28595 14.51173 0.005306 0.004268 -0.003465 1.05228 1.18242 19.87796 0.004238 -0.014761 0.022818 1.10540 6.93343 21.60012 0.009510 0.008656 0.001223 4.65751 6.13272 19.87796 0.004238 -0.014761 0.022818 4.71063 1.98314 21.60012 0.009510 0.008656 0.001223 2.01988 0.05203 20.48180 -0.002265 -0.000818 -0.002505 1.99971 8.17367 21.53302 -0.004360 -0.001022 0.012737 5.62512 5.00233 20.48180 -0.002265 -0.000818 -0.002505 5.60494 3.22337 21.53302 -0.004360 -0.001022 0.012737 0.87290 4.95799 20.49980 0.004135 -0.000196 -0.009102 0.91382 3.22460 21.54446 0.027967 -0.008858 0.011049 4.47813 0.00770 20.49980 0.004135 -0.000196 -0.009102 4.51906 8.17489 21.54446 0.027967 -0.008858 0.011049 1.84790 6.09137 19.88413 -0.004334 -0.016602 0.005033 1.77976 1.97990 21.70687 -0.009481 0.019187 0.013208 5.45314 1.14107 19.88413 -0.004334 -0.016602 0.005033 5.38499 6.93019 21.70687 -0.009481 0.019187 0.013208 2.68616 5.98108 23.18804 -0.003879 0.005390 -0.003563 2.43575 3.20223 18.87290 0.009133 -0.003334 -0.005378 6.29139 1.03079 23.18804 -0.003879 0.005390 -0.003563 6.04099 8.15252 18.87290 0.009133 -0.003334 -0.005378 -0.58917 -0.33692 23.86262 -0.005770 -0.005064 -0.000601 0.43743 8.02179 18.88314 0.000886 -0.007926 -0.004332 3.01607 4.61338 23.86262 -0.005770 -0.005064 -0.000601 4.04267 3.07149 18.88314 0.000886 -0.007926 -0.004332 ----------------------------------------------------------------------------------- total drift: -0.013043 0.008726 -0.007554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8298339886 eV energy without entropy= -504.8298339886 energy(sigma->0) = -504.82983399 d Force = 0.2637779E-03[ 0.119E-03, 0.408E-03] d Energy = 0.3114944E-03-0.477E-04 d Force =-0.8772233E+01[-0.877E+01,-0.877E+01] d Ewald =-0.8772232E+01-0.449E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2228460E-03 (-0.4096185E-02) number of electron 319.9999989 magnetization augmentation part 24.2844486 magnetization free energy = -0.499469439956E+03 energy without entropy= -0.499469439956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8684326E-04 (-0.9263661E-04) number of electron 319.9999989 magnetization augmentation part 24.2843328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 0.9589 free energy = -0.499469526799E+03 energy without entropy= -0.499469526799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 432( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2494497E-05 (-0.2175964E-05) number of electron 319.9999989 magnetization augmentation part 24.2843328 magnetization free energy = -0.499469524305E+03 energy without entropy= -0.499469524305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6723 2 -41.6723 3 -44.6601 4 -44.6601 5-100.1247 6 -96.1218 7-100.1247 8 -96.1218 9 -79.8889 10 -75.7752 11 -79.8889 12 -75.7752 13 -80.2267 14 -75.4057 15 -80.2267 16 -75.4057 17 -79.4631 18 -76.2367 19 -79.4631 20 -76.2367 21 -79.8113 22 -76.0283 23 -79.8113 24 -76.0283 25 -78.5728 26 -77.1744 27 -78.5728 28 -77.1744 29 -78.5548 30 -76.6780 31 -78.5548 32 -76.6780 33 -77.5783 34 -77.3520 35 -77.5783 36 -77.3520 37 -80.8078 38 -80.7490 39 -80.8078 40 -80.7490 41 -80.7515 42 -80.6274 43 -80.7515 44 -80.6274 45 -81.6119 46 -79.9352 47 -81.6119 48 -79.9352 49 -42.5285 50 -39.4166 51 -42.5285 52 -39.4166 53 -42.3294 54 -40.6790 55 -42.3294 56 -40.6790 57 -42.3488 58 -39.9259 59 -42.3488 60 -39.9259 61 -42.1208 62 -39.8147 63 -42.1208 64 -39.8147 65 -41.4181 66 -39.7202 67 -41.4181 68 -39.7202 69 -40.0317 70 -41.0943 71 -40.0317 72 -41.0943 73 -43.7707 74 -44.2100 75 -43.7707 76 -44.2100 77 -44.1755 78 -44.1260 79 -44.1755 80 -44.1260 81 -44.1127 82 -44.1016 83 -44.1127 84 -44.1016 85 -43.5331 86 -44.1069 87 -43.5331 88 -44.1069 89 -45.4176 90 -43.3362 91 -45.4176 92 -43.3362 93 -45.4411 94 -43.2725 95 -45.4411 96 -43.2725 E-fermi : -1.7341 XC(G=0): -4.2302 alpha+bet : -3.1374 Fermi energy: -1.7341346323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5761 2.00000 2 -28.5580 2.00000 3 -26.3176 2.00000 4 -26.3059 2.00000 5 -25.7565 2.00000 6 -25.6588 2.00000 7 -25.5663 2.00000 8 -25.4834 2.00000 9 -25.4614 2.00000 10 -25.2249 2.00000 11 -25.1124 2.00000 12 -25.0619 2.00000 13 -24.6637 2.00000 14 -24.6568 2.00000 15 -24.5381 2.00000 16 -24.5161 2.00000 17 -24.4352 2.00000 18 -24.4143 2.00000 19 -24.3806 2.00000 20 -24.3668 2.00000 21 -24.1836 2.00000 22 -24.0837 2.00000 23 -23.3663 2.00000 24 -23.3389 2.00000 25 -23.2580 2.00000 26 -23.2531 2.00000 27 -22.2159 2.00000 28 -22.2156 2.00000 29 -21.8817 2.00000 30 -21.8775 2.00000 31 -21.7205 2.00000 32 -21.6404 2.00000 33 -21.3504 2.00000 34 -21.2387 2.00000 35 -20.4709 2.00000 36 -20.4023 2.00000 37 -20.3718 2.00000 38 -20.3392 2.00000 39 -20.1948 2.00000 40 -20.1263 2.00000 41 -14.8747 2.00000 42 -14.4916 2.00000 43 -14.1488 2.00000 44 -14.1219 2.00000 45 -13.8938 2.00000 46 -13.7755 2.00000 47 -13.5189 2.00000 48 -13.1844 2.00000 49 -12.9871 2.00000 50 -12.8715 2.00000 51 -12.8713 2.00000 52 -12.8668 2.00000 53 -12.6480 2.00000 54 -12.6152 2.00000 55 -12.0667 2.00000 56 -11.8867 2.00000 57 -11.8392 2.00000 58 -11.6957 2.00000 59 -11.6523 2.00000 60 -11.3253 2.00000 61 -11.2924 2.00000 62 -11.2570 2.00000 63 -11.1160 2.00000 64 -10.9801 2.00000 65 -10.8633 2.00000 66 -10.7806 2.00000 67 -10.7674 2.00000 68 -10.7149 2.00000 69 -10.6119 2.00000 70 -10.5403 2.00000 71 -10.4164 2.00000 72 -10.3164 2.00000 73 -10.2237 2.00000 74 -10.1057 2.00000 75 -10.0596 2.00000 76 -10.0591 2.00000 77 -10.0438 2.00000 78 -9.7990 2.00000 79 -9.7790 2.00000 80 -9.7555 2.00000 81 -9.7502 2.00000 82 -9.6682 2.00000 83 -9.6467 2.00000 84 -9.5254 2.00000 85 -9.2060 2.00000 86 -8.9089 2.00000 87 -8.8037 2.00000 88 -8.6986 2.00000 89 -8.5573 2.00000 90 -8.5186 2.00000 91 -8.4903 2.00000 92 -8.3925 2.00000 93 -8.3841 2.00000 94 -8.3253 2.00000 95 -8.2637 2.00000 96 -8.2586 2.00000 97 -8.1522 2.00000 98 -8.1111 2.00000 99 -8.0261 2.00000 100 -8.0028 2.00000 101 -7.9581 2.00000 102 -7.9456 2.00000 103 -7.9332 2.00000 104 -7.9302 2.00000 105 -7.8764 2.00000 106 -7.8601 2.00000 107 -7.7899 2.00000 108 -7.7857 2.00000 109 -7.7581 2.00000 110 -7.5810 2.00000 111 -7.5752 2.00000 112 -7.5444 2.00000 113 -7.5184 2.00000 114 -7.3660 2.00000 115 -7.2250 2.00000 116 -7.0031 2.00000 117 -6.8705 2.00000 118 -6.8331 2.00000 119 -6.8311 2.00000 120 -6.7938 2.00000 121 -6.7418 2.00000 122 -6.7086 2.00000 123 -6.5617 2.00000 124 -6.5583 2.00000 125 -6.3896 2.00000 126 -6.3754 2.00000 127 -6.2890 2.00000 128 -6.2807 2.00000 129 -6.2310 2.00000 130 -6.1250 2.00000 131 -6.0878 2.00000 132 -6.0278 2.00000 133 -5.4449 2.00000 134 -5.4065 2.00000 135 -5.3873 2.00000 136 -5.2804 2.00000 137 -5.1264 2.00000 138 -5.0611 2.00000 139 -4.9308 2.00000 140 -4.8056 2.00000 141 -4.5815 2.00000 142 -4.5563 2.00000 143 -4.5109 2.00000 144 -4.3445 2.00000 145 -4.3346 2.00000 146 -4.2471 2.00000 147 -4.0027 2.00000 148 -3.9786 2.00000 149 -3.8910 2.00000 150 -3.8754 2.00000 151 -3.7823 2.00000 152 -3.7661 2.00000 153 -3.5896 2.00000 154 -3.4801 2.00000 155 -2.5366 2.00000 156 -2.4841 2.00000 157 -2.3332 2.00000 158 -2.2281 2.00000 159 -2.0358 2.00000 160 -2.0151 2.00000 161 -1.4452 0.00000 162 -0.1919 0.00000 163 0.0379 0.00000 164 0.4563 0.00000 165 1.0306 0.00000 166 1.2696 0.00000 167 1.6525 0.00000 168 1.8464 0.00000 169 1.9509 0.00000 170 1.9886 0.00000 171 2.0537 0.00000 172 2.3277 0.00000 173 2.4509 0.00000 174 2.4536 0.00000 175 2.6376 0.00000 176 2.7708 0.00000 177 2.8955 0.00000 178 2.8960 0.00000 179 2.9427 0.00000 180 2.9869 0.00000 181 3.0167 0.00000 182 3.1814 0.00000 183 3.2528 0.00000 184 3.3161 0.00000 185 3.4370 0.00000 186 3.4543 0.00000 187 3.5364 0.00000 188 3.6947 0.00000 189 3.7513 0.00000 190 3.7721 0.00000 191 3.8492 0.00000 192 3.9528 0.00000 193 4.0976 0.00000 194 4.1156 0.00000 195 4.1637 0.00000 196 4.1996 0.00000 197 4.2474 0.00000 198 4.4489 0.00000 199 4.4685 0.00000 200 4.5523 0.00000 201 4.7469 0.00000 202 5.0511 0.00000 203 5.0579 0.00000 204 5.0623 0.00000 205 5.1409 0.00000 206 5.1960 0.00000 207 5.1995 0.00000 208 5.3012 0.00000 209 5.3215 0.00000 210 5.3746 0.00000 211 5.4369 0.00000 212 5.4821 0.00000 213 5.5050 0.00000 214 5.5476 0.00000 215 5.6148 0.00000 216 5.6549 0.00000 217 5.7116 0.00000 218 5.7694 0.00000 219 5.7867 0.00000 220 5.8107 0.00000 221 5.8293 0.00000 222 5.9285 0.00000 223 5.9815 0.00000 224 6.0273 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5695 2.00000 2 -28.5604 2.00000 3 -26.3141 2.00000 4 -26.3082 2.00000 5 -25.7384 2.00000 6 -25.6923 2.00000 7 -25.5415 2.00000 8 -25.5021 2.00000 9 -25.4130 2.00000 10 -25.2959 2.00000 11 -25.1042 2.00000 12 -25.0800 2.00000 13 -24.7164 2.00000 14 -24.7049 2.00000 15 -24.5318 2.00000 16 -24.5208 2.00000 17 -24.4879 2.00000 18 -24.4729 2.00000 19 -24.2605 2.00000 20 -24.2309 2.00000 21 -24.1635 2.00000 22 -24.0892 2.00000 23 -23.3619 2.00000 24 -23.3484 2.00000 25 -23.2552 2.00000 26 -23.2531 2.00000 27 -22.2124 2.00000 28 -22.2118 2.00000 29 -21.9189 2.00000 30 -21.9170 2.00000 31 -21.6698 2.00000 32 -21.6306 2.00000 33 -21.3135 2.00000 34 -21.2602 2.00000 35 -20.4507 2.00000 36 -20.4118 2.00000 37 -20.3750 2.00000 38 -20.3632 2.00000 39 -20.1732 2.00000 40 -20.1390 2.00000 41 -14.8474 2.00000 42 -14.6753 2.00000 43 -14.1426 2.00000 44 -14.1281 2.00000 45 -13.8995 2.00000 46 -13.8262 2.00000 47 -13.3802 2.00000 48 -13.3010 2.00000 49 -13.1251 2.00000 50 -13.0820 2.00000 51 -12.8231 2.00000 52 -12.8031 2.00000 53 -12.6081 2.00000 54 -12.5471 2.00000 55 -11.9971 2.00000 56 -11.9667 2.00000 57 -11.6389 2.00000 58 -11.5586 2.00000 59 -11.5481 2.00000 60 -11.3102 2.00000 61 -11.2799 2.00000 62 -11.2645 2.00000 63 -11.0541 2.00000 64 -10.9719 2.00000 65 -10.8737 2.00000 66 -10.8472 2.00000 67 -10.7975 2.00000 68 -10.6801 2.00000 69 -10.5736 2.00000 70 -10.5163 2.00000 71 -10.3266 2.00000 72 -10.2756 2.00000 73 -10.1454 2.00000 74 -10.1233 2.00000 75 -10.0891 2.00000 76 -10.0617 2.00000 77 -10.0392 2.00000 78 -10.0028 2.00000 79 -9.7664 2.00000 80 -9.7577 2.00000 81 -9.7357 2.00000 82 -9.6330 2.00000 83 -9.5863 2.00000 84 -9.4879 2.00000 85 -9.1721 2.00000 86 -8.9415 2.00000 87 -8.8522 2.00000 88 -8.7343 2.00000 89 -8.6130 2.00000 90 -8.5774 2.00000 91 -8.3905 2.00000 92 -8.3812 2.00000 93 -8.3376 2.00000 94 -8.3274 2.00000 95 -8.2550 2.00000 96 -8.2206 2.00000 97 -8.1705 2.00000 98 -8.1364 2.00000 99 -8.0986 2.00000 100 -8.0641 2.00000 101 -8.0510 2.00000 102 -8.0093 2.00000 103 -7.9871 2.00000 104 -7.8812 2.00000 105 -7.8715 2.00000 106 -7.8198 2.00000 107 -7.7983 2.00000 108 -7.7313 2.00000 109 -7.6877 2.00000 110 -7.6070 2.00000 111 -7.5636 2.00000 112 -7.5622 2.00000 113 -7.5197 2.00000 114 -7.5184 2.00000 115 -7.1516 2.00000 116 -7.0893 2.00000 117 -6.8725 2.00000 118 -6.8676 2.00000 119 -6.8047 2.00000 120 -6.7578 2.00000 121 -6.7505 2.00000 122 -6.7206 2.00000 123 -6.4785 2.00000 124 -6.4728 2.00000 125 -6.4036 2.00000 126 -6.3818 2.00000 127 -6.3364 2.00000 128 -6.2550 2.00000 129 -6.2286 2.00000 130 -6.2137 2.00000 131 -6.1405 2.00000 132 -6.1182 2.00000 133 -5.4797 2.00000 134 -5.4528 2.00000 135 -5.3610 2.00000 136 -5.2873 2.00000 137 -5.0923 2.00000 138 -5.0574 2.00000 139 -4.8984 2.00000 140 -4.8501 2.00000 141 -4.5777 2.00000 142 -4.5682 2.00000 143 -4.4454 2.00000 144 -4.3744 2.00000 145 -4.3431 2.00000 146 -4.3165 2.00000 147 -4.0177 2.00000 148 -4.0129 2.00000 149 -3.8691 2.00000 150 -3.8446 2.00000 151 -3.7863 2.00000 152 -3.7857 2.00000 153 -3.5530 2.00000 154 -3.4978 2.00000 155 -2.5106 2.00000 156 -2.4860 2.00000 157 -2.3042 2.00000 158 -2.2522 2.00000 159 -2.0371 2.00000 160 -2.0272 2.00000 161 -1.0855 0.00000 162 -0.3605 0.00000 163 0.3758 0.00000 164 0.5941 0.00000 165 0.7371 0.00000 166 1.2803 0.00000 167 1.4596 0.00000 168 1.7048 0.00000 169 1.8731 0.00000 170 1.9259 0.00000 171 2.1786 0.00000 172 2.3476 0.00000 173 2.4599 0.00000 174 2.5029 0.00000 175 2.5741 0.00000 176 2.7036 0.00000 177 2.8663 0.00000 178 2.8762 0.00000 179 3.0302 0.00000 180 3.0762 0.00000 181 3.0998 0.00000 182 3.1618 0.00000 183 3.3174 0.00000 184 3.3581 0.00000 185 3.4111 0.00000 186 3.4706 0.00000 187 3.5219 0.00000 188 3.5535 0.00000 189 3.7736 0.00000 190 3.8598 0.00000 191 3.9624 0.00000 192 3.9806 0.00000 193 4.2292 0.00000 194 4.2674 0.00000 195 4.3334 0.00000 196 4.3656 0.00000 197 4.3659 0.00000 198 4.4928 0.00000 199 4.6066 0.00000 200 4.6370 0.00000 201 4.7485 0.00000 202 4.7776 0.00000 203 4.8766 0.00000 204 5.0057 0.00000 205 5.0450 0.00000 206 5.0955 0.00000 207 5.1180 0.00000 208 5.2492 0.00000 209 5.2498 0.00000 210 5.3438 0.00000 211 5.4029 0.00000 212 5.4060 0.00000 213 5.5706 0.00000 214 5.5762 0.00000 215 5.6558 0.00000 216 5.6842 0.00000 217 5.7263 0.00000 218 5.7517 0.00000 219 5.8033 0.00000 220 5.8185 0.00000 221 5.8686 0.00000 222 5.8944 0.00000 223 6.0086 0.00000 224 6.0382 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5671 2.00000 2 -28.5671 2.00000 3 -26.3116 2.00000 4 -26.3116 2.00000 5 -25.7030 2.00000 6 -25.7030 2.00000 7 -25.5818 2.00000 8 -25.5818 2.00000 9 -25.2612 2.00000 10 -25.2612 2.00000 11 -25.1223 2.00000 12 -25.1223 2.00000 13 -24.6587 2.00000 14 -24.6587 2.00000 15 -24.5272 2.00000 16 -24.5272 2.00000 17 -24.4242 2.00000 18 -24.4242 2.00000 19 -24.3741 2.00000 20 -24.3741 2.00000 21 -24.1296 2.00000 22 -24.1296 2.00000 23 -23.3531 2.00000 24 -23.3531 2.00000 25 -23.2555 2.00000 26 -23.2555 2.00000 27 -22.2158 2.00000 28 -22.2158 2.00000 29 -21.8807 2.00000 30 -21.8807 2.00000 31 -21.6791 2.00000 32 -21.6791 2.00000 33 -21.2984 2.00000 34 -21.2984 2.00000 35 -20.4332 2.00000 36 -20.4332 2.00000 37 -20.3536 2.00000 38 -20.3536 2.00000 39 -20.1620 2.00000 40 -20.1620 2.00000 41 -14.7330 2.00000 42 -14.7330 2.00000 43 -14.1331 2.00000 44 -14.1331 2.00000 45 -13.6665 2.00000 46 -13.6665 2.00000 47 -13.4906 2.00000 48 -13.4906 2.00000 49 -12.9433 2.00000 50 -12.9433 2.00000 51 -12.8451 2.00000 52 -12.8451 2.00000 53 -12.6757 2.00000 54 -12.6757 2.00000 55 -11.9368 2.00000 56 -11.9368 2.00000 57 -11.7124 2.00000 58 -11.7124 2.00000 59 -11.5237 2.00000 60 -11.5237 2.00000 61 -11.2895 2.00000 62 -11.2895 2.00000 63 -11.0168 2.00000 64 -11.0168 2.00000 65 -10.8493 2.00000 66 -10.8493 2.00000 67 -10.7888 2.00000 68 -10.7888 2.00000 69 -10.5767 2.00000 70 -10.5767 2.00000 71 -10.3566 2.00000 72 -10.3566 2.00000 73 -10.1347 2.00000 74 -10.1347 2.00000 75 -10.0813 2.00000 76 -10.0813 2.00000 77 -9.8686 2.00000 78 -9.8686 2.00000 79 -9.7768 2.00000 80 -9.7768 2.00000 81 -9.7089 2.00000 82 -9.7089 2.00000 83 -9.6149 2.00000 84 -9.6149 2.00000 85 -9.0344 2.00000 86 -9.0344 2.00000 87 -8.7313 2.00000 88 -8.7313 2.00000 89 -8.5374 2.00000 90 -8.5374 2.00000 91 -8.4827 2.00000 92 -8.4827 2.00000 93 -8.3360 2.00000 94 -8.3360 2.00000 95 -8.2221 2.00000 96 -8.2221 2.00000 97 -8.1664 2.00000 98 -8.1664 2.00000 99 -8.0495 2.00000 100 -8.0495 2.00000 101 -8.0083 2.00000 102 -8.0083 2.00000 103 -7.8864 2.00000 104 -7.8864 2.00000 105 -7.8066 2.00000 106 -7.8066 2.00000 107 -7.7656 2.00000 108 -7.7656 2.00000 109 -7.6497 2.00000 110 -7.6497 2.00000 111 -7.5420 2.00000 112 -7.5420 2.00000 113 -7.5191 2.00000 114 -7.5191 2.00000 115 -7.1581 2.00000 116 -7.1581 2.00000 117 -6.9146 2.00000 118 -6.9146 2.00000 119 -6.7715 2.00000 120 -6.7715 2.00000 121 -6.7377 2.00000 122 -6.7377 2.00000 123 -6.4947 2.00000 124 -6.4947 2.00000 125 -6.3604 2.00000 126 -6.3604 2.00000 127 -6.2620 2.00000 128 -6.2620 2.00000 129 -6.2244 2.00000 130 -6.2244 2.00000 131 -6.0636 2.00000 132 -6.0636 2.00000 133 -5.4040 2.00000 134 -5.4040 2.00000 135 -5.3335 2.00000 136 -5.3335 2.00000 137 -5.1015 2.00000 138 -5.1015 2.00000 139 -4.8601 2.00000 140 -4.8601 2.00000 141 -4.5568 2.00000 142 -4.5568 2.00000 143 -4.4003 2.00000 144 -4.4003 2.00000 145 -4.3423 2.00000 146 -4.3423 2.00000 147 -4.0054 2.00000 148 -4.0054 2.00000 149 -3.8506 2.00000 150 -3.8506 2.00000 151 -3.8054 2.00000 152 -3.8054 2.00000 153 -3.5293 2.00000 154 -3.5293 2.00000 155 -2.5030 2.00000 156 -2.5030 2.00000 157 -2.2804 2.00000 158 -2.2804 2.00000 159 -2.0301 2.00000 160 -2.0301 2.00000 161 -1.0044 0.00000 162 -1.0044 0.00000 163 0.4323 0.00000 164 0.4323 0.00000 165 1.2806 0.00000 166 1.2806 0.00000 167 1.5975 0.00000 168 1.5975 0.00000 169 1.9897 0.00000 170 1.9897 0.00000 171 2.2128 0.00000 172 2.2128 0.00000 173 2.5250 0.00000 174 2.5250 0.00000 175 2.6514 0.00000 176 2.6514 0.00000 177 2.8883 0.00000 178 2.8883 0.00000 179 2.9669 0.00000 180 2.9669 0.00000 181 3.0926 0.00000 182 3.0926 0.00000 183 3.2082 0.00000 184 3.2082 0.00000 185 3.4794 0.00000 186 3.4794 0.00000 187 3.5638 0.00000 188 3.5638 0.00000 189 3.6711 0.00000 190 3.6711 0.00000 191 3.8875 0.00000 192 3.8875 0.00000 193 4.2675 0.00000 194 4.2675 0.00000 195 4.3586 0.00000 196 4.3586 0.00000 197 4.4741 0.00000 198 4.4741 0.00000 199 4.6074 0.00000 200 4.6074 0.00000 201 4.8329 0.00000 202 4.8329 0.00000 203 4.9123 0.00000 204 4.9123 0.00000 205 5.0009 0.00000 206 5.0009 0.00000 207 5.2180 0.00000 208 5.2180 0.00000 209 5.2778 0.00000 210 5.2778 0.00000 211 5.4541 0.00000 212 5.4541 0.00000 213 5.5025 0.00000 214 5.5025 0.00000 215 5.5980 0.00000 216 5.5980 0.00000 217 5.7421 0.00000 218 5.7421 0.00000 219 5.8820 0.00000 220 5.8820 0.00000 221 5.9269 0.00000 222 5.9269 0.00000 223 6.0288 0.00000 224 6.0288 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5649 2.00000 2 -28.5649 2.00000 3 -26.3122 2.00000 4 -26.3099 2.00000 5 -25.6982 2.00000 6 -25.6823 2.00000 7 -25.6089 2.00000 8 -25.5951 2.00000 9 -25.2536 2.00000 10 -25.2410 2.00000 11 -25.1420 2.00000 12 -25.1409 2.00000 13 -24.7237 2.00000 14 -24.7168 2.00000 15 -24.5273 2.00000 16 -24.5253 2.00000 17 -24.4855 2.00000 18 -24.4697 2.00000 19 -24.2473 2.00000 20 -24.2469 2.00000 21 -24.1220 2.00000 22 -24.1201 2.00000 23 -23.3610 2.00000 24 -23.3486 2.00000 25 -23.2546 2.00000 26 -23.2546 2.00000 27 -22.2132 2.00000 28 -22.2112 2.00000 29 -21.9273 2.00000 30 -21.9138 2.00000 31 -21.6614 2.00000 32 -21.6275 2.00000 33 -21.3165 2.00000 34 -21.2631 2.00000 35 -20.4525 2.00000 36 -20.4133 2.00000 37 -20.3714 2.00000 38 -20.3641 2.00000 39 -20.1784 2.00000 40 -20.1332 2.00000 41 -14.7912 2.00000 42 -14.7671 2.00000 43 -14.1394 2.00000 44 -14.1272 2.00000 45 -13.7767 2.00000 46 -13.7677 2.00000 47 -13.4457 2.00000 48 -13.4171 2.00000 49 -13.1273 2.00000 50 -13.0926 2.00000 51 -12.8429 2.00000 52 -12.8056 2.00000 53 -12.5839 2.00000 54 -12.5774 2.00000 55 -11.8959 2.00000 56 -11.8112 2.00000 57 -11.7235 2.00000 58 -11.6988 2.00000 59 -11.4962 2.00000 60 -11.3414 2.00000 61 -11.3297 2.00000 62 -11.1818 2.00000 63 -11.0418 2.00000 64 -10.9765 2.00000 65 -10.8893 2.00000 66 -10.8579 2.00000 67 -10.8164 2.00000 68 -10.7033 2.00000 69 -10.6227 2.00000 70 -10.4340 2.00000 71 -10.3100 2.00000 72 -10.2456 2.00000 73 -10.1327 2.00000 74 -10.1291 2.00000 75 -10.0855 2.00000 76 -10.0450 2.00000 77 -10.0433 2.00000 78 -9.9941 2.00000 79 -9.7352 2.00000 80 -9.7325 2.00000 81 -9.7169 2.00000 82 -9.7067 2.00000 83 -9.5708 2.00000 84 -9.5631 2.00000 85 -9.1224 2.00000 86 -9.0727 2.00000 87 -8.7777 2.00000 88 -8.7740 2.00000 89 -8.6553 2.00000 90 -8.5897 2.00000 91 -8.3941 2.00000 92 -8.3626 2.00000 93 -8.3310 2.00000 94 -8.3138 2.00000 95 -8.2454 2.00000 96 -8.2181 2.00000 97 -8.1635 2.00000 98 -8.1573 2.00000 99 -8.1394 2.00000 100 -8.1021 2.00000 101 -8.0280 2.00000 102 -8.0122 2.00000 103 -7.9143 2.00000 104 -7.8875 2.00000 105 -7.8100 2.00000 106 -7.8056 2.00000 107 -7.7103 2.00000 108 -7.6927 2.00000 109 -7.6807 2.00000 110 -7.6194 2.00000 111 -7.6096 2.00000 112 -7.5411 2.00000 113 -7.5231 2.00000 114 -7.4825 2.00000 115 -7.2482 2.00000 116 -7.0934 2.00000 117 -7.0262 2.00000 118 -6.8126 2.00000 119 -6.8081 2.00000 120 -6.7599 2.00000 121 -6.7500 2.00000 122 -6.6869 2.00000 123 -6.5192 2.00000 124 -6.4299 2.00000 125 -6.4141 2.00000 126 -6.3430 2.00000 127 -6.3411 2.00000 128 -6.2724 2.00000 129 -6.2293 2.00000 130 -6.2280 2.00000 131 -6.1259 2.00000 132 -6.1236 2.00000 133 -5.5087 2.00000 134 -5.4185 2.00000 135 -5.3475 2.00000 136 -5.2707 2.00000 137 -5.0845 2.00000 138 -5.0564 2.00000 139 -4.9143 2.00000 140 -4.8696 2.00000 141 -4.5972 2.00000 142 -4.5072 2.00000 143 -4.4751 2.00000 144 -4.3995 2.00000 145 -4.3247 2.00000 146 -4.3152 2.00000 147 -4.0115 2.00000 148 -4.0063 2.00000 149 -3.8952 2.00000 150 -3.8286 2.00000 151 -3.7982 2.00000 152 -3.7932 2.00000 153 -3.5368 2.00000 154 -3.4991 2.00000 155 -2.5188 2.00000 156 -2.4852 2.00000 157 -2.3174 2.00000 158 -2.2345 2.00000 159 -2.0419 2.00000 160 -2.0181 2.00000 161 -0.7675 0.00000 162 -0.7023 0.00000 163 0.3200 0.00000 164 0.3253 0.00000 165 1.0500 0.00000 166 1.0575 0.00000 167 1.5483 0.00000 168 1.7277 0.00000 169 2.0557 0.00000 170 2.1035 0.00000 171 2.2647 0.00000 172 2.3439 0.00000 173 2.4240 0.00000 174 2.5524 0.00000 175 2.7013 0.00000 176 2.7232 0.00000 177 2.7998 0.00000 178 2.9120 0.00000 179 3.0493 0.00000 180 3.1087 0.00000 181 3.1159 0.00000 182 3.1546 0.00000 183 3.2640 0.00000 184 3.2922 0.00000 185 3.3558 0.00000 186 3.4679 0.00000 187 3.5282 0.00000 188 3.5693 0.00000 189 3.6590 0.00000 190 3.6948 0.00000 191 3.9368 0.00000 192 3.9584 0.00000 193 4.1455 0.00000 194 4.1556 0.00000 195 4.2924 0.00000 196 4.4010 0.00000 197 4.5180 0.00000 198 4.5267 0.00000 199 4.6544 0.00000 200 4.6743 0.00000 201 4.7812 0.00000 202 4.8190 0.00000 203 4.8497 0.00000 204 4.9411 0.00000 205 4.9436 0.00000 206 4.9871 0.00000 207 5.0841 0.00000 208 5.1675 0.00000 209 5.1912 0.00000 210 5.3232 0.00000 211 5.4163 0.00000 212 5.4602 0.00000 213 5.5545 0.00000 214 5.5865 0.00000 215 5.6181 0.00000 216 5.6322 0.00000 217 5.6556 0.00000 218 5.7100 0.00000 219 5.7646 0.00000 220 5.8375 0.00000 221 5.8436 0.00000 222 5.9039 0.00000 223 5.9180 0.00000 224 5.9638 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.022 -0.002 0.005 -0.004 0.008 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.022 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288866 Edisp (eV): -5.36038 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79781.27975 80211.44348-86746.94791 -377.60903 362.87679 333.19035 Hartree 84556.29606 84886.10104-78957.80086 -205.27993 172.73116 199.74539 E(xc) -1470.81186 -1470.15118 -1473.66788 -0.88127 1.00766 0.89636 Local ************************161341.19091 551.99540 -496.62917 -506.88992 n-local -843.19215 -834.71885 -857.26077 -2.30027 0.44555 0.84356 augment 207.55547 208.34798 219.82669 1.96620 -2.55278 -1.56400 Kinetic 6076.36383 6073.43366 6265.14096 32.29649 -37.54001 -26.57790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81009 -6.67730 -5.93465 0.12402 -0.07731 -0.01570 ------------------------------------------------------------------------------------- Total 3.53536 0.43524 -2.71486 0.31161 0.26190 -0.37187 in kB 3.05173 0.37570 -2.34347 0.26899 0.22607 -0.32100 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.393E+01 0.327E+00 0.147E+03 -.313E+01 -.424E-02 -.148E+03 -.805E+00 -.315E+00 0.140E+01 -.444E-03 -.448E-04 0.821E-03 0.393E+01 0.327E+00 0.147E+03 -.313E+01 -.424E-02 -.148E+03 -.805E+00 -.315E+00 0.140E+01 -.444E-03 -.448E-04 0.821E-03 -.182E+01 0.101E+01 -.283E+03 0.162E+01 -.164E+01 0.282E+03 0.205E+00 0.653E+00 0.109E+01 -.743E-04 -.569E-04 -.148E-02 -.182E+01 0.101E+01 -.283E+03 0.162E+01 -.164E+01 0.282E+03 0.205E+00 0.653E+00 0.109E+01 -.743E-04 -.569E-04 -.148E-02 -.525E+01 -.458E+01 -.293E+03 0.424E+01 0.619E+01 0.287E+03 0.996E+00 -.160E+01 0.590E+01 0.941E-03 0.109E-03 -.294E-03 0.300E+01 0.388E+01 0.996E+03 -.413E+01 -.675E+01 -.100E+04 0.112E+01 0.288E+01 0.576E+01 -.117E-02 0.116E-02 0.105E-02 -.525E+01 -.458E+01 -.293E+03 0.424E+01 0.619E+01 0.287E+03 0.996E+00 -.160E+01 0.590E+01 0.941E-03 0.109E-03 -.294E-03 0.300E+01 0.388E+01 0.996E+03 -.413E+01 -.675E+01 -.100E+04 0.112E+01 0.288E+01 0.576E+01 -.117E-02 0.116E-02 0.105E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.913E+01 0.308E-02 0.152E-02 -.218E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 -.788E-02 0.566E-02 0.113E-02 -.187E+03 0.114E+03 -.192E+03 0.223E+03 -.137E+03 0.183E+03 -.358E+02 0.222E+02 0.913E+01 0.308E-02 0.152E-02 -.218E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 -.788E-02 0.566E-02 0.113E-02 -.661E+01 -.848E+02 -.872E+03 0.761E+01 0.951E+02 0.902E+03 -.101E+01 -.103E+02 -.306E+02 0.515E-02 0.317E-02 -.403E-02 -.204E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.405E+01 0.425E+02 0.321E+02 -.108E-01 0.830E-02 -.752E-02 -.661E+01 -.848E+02 -.872E+03 0.761E+01 0.951E+02 0.902E+03 -.101E+01 -.103E+02 -.306E+02 0.515E-02 0.317E-02 -.403E-02 -.204E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.405E+01 0.425E+02 0.321E+02 -.108E-01 0.830E-02 -.752E-02 -.279E+01 -.208E+03 0.225E+02 0.309E+01 0.250E+03 -.522E+02 -.332E+00 -.416E+02 0.298E+02 0.128E-03 -.218E-03 0.317E-02 0.645E+02 0.998E+02 0.475E+03 -.702E+02 -.113E+03 -.446E+03 0.568E+01 0.135E+02 -.298E+02 -.960E-03 -.274E-02 -.240E-02 -.279E+01 -.208E+03 0.225E+02 0.309E+01 0.250E+03 -.522E+02 -.332E+00 -.416E+02 0.298E+02 0.128E-03 -.218E-03 0.317E-02 0.645E+02 0.998E+02 0.475E+03 -.702E+02 -.113E+03 -.446E+03 0.568E+01 0.135E+02 -.298E+02 -.960E-03 -.274E-02 -.240E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.963E+01 0.147E-02 -.723E-03 0.286E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 -.812E-02 0.132E-02 -.393E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.963E+01 0.147E-02 -.723E-03 0.286E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.722E+01 -.812E-02 0.132E-02 -.393E-02 -.967E+01 -.166E+02 0.200E+03 -.343E+01 0.998E+01 -.235E+03 0.131E+02 0.668E+01 0.357E+02 -.599E-02 0.278E-02 -.935E-03 0.215E+02 0.269E+02 0.606E+03 -.128E+02 -.380E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 -.101E-01 0.800E-02 0.140E-01 -.967E+01 -.166E+02 0.200E+03 -.343E+01 0.998E+01 -.235E+03 0.131E+02 0.668E+01 0.357E+02 -.599E-02 0.278E-02 -.935E-03 0.215E+02 0.269E+02 0.606E+03 -.128E+02 -.380E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 -.101E-01 0.800E-02 0.140E-01 -.330E+02 0.427E+02 0.953E+02 0.674E+02 -.560E+02 -.745E+02 -.344E+02 0.133E+02 -.209E+02 0.300E-02 0.307E-02 0.376E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.903E+01 -.894E+01 -.395E-02 -.439E-02 -.487E-03 -.330E+02 0.427E+02 0.953E+02 0.674E+02 -.560E+02 -.745E+02 -.344E+02 0.133E+02 -.209E+02 0.300E-02 0.307E-02 0.376E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.903E+01 -.894E+01 -.395E-02 -.439E-02 -.487E-03 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 -.955E-02 0.336E-04 -.272E-02 -.553E+02 -.125E+02 0.509E+03 0.409E+02 -.542E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 -.507E-02 -.142E-02 0.174E-02 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 -.955E-02 0.336E-04 -.272E-02 -.553E+02 -.125E+02 0.509E+03 0.409E+02 -.542E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 -.507E-02 -.142E-02 0.174E-02 0.466E+00 -.480E+01 -.772E+03 -.182E+02 0.677E+01 0.800E+03 0.177E+02 -.194E+01 -.280E+02 0.631E-02 0.408E-03 -.558E-02 0.373E+02 0.160E+01 -.109E+04 -.574E+02 0.145E+02 0.112E+04 0.201E+02 -.161E+02 -.293E+02 0.782E-02 0.280E-02 -.334E-02 0.466E+00 -.480E+01 -.772E+03 -.182E+02 0.677E+01 0.800E+03 0.177E+02 -.194E+01 -.280E+02 0.631E-02 0.408E-03 -.558E-02 0.373E+02 0.160E+01 -.109E+04 -.574E+02 0.145E+02 0.112E+04 0.201E+02 -.161E+02 -.293E+02 0.782E-02 0.280E-02 -.334E-02 0.122E+01 -.658E+00 -.772E+03 0.159E+02 0.333E+01 0.799E+03 -.172E+02 -.265E+01 -.266E+02 0.583E-02 0.302E-02 0.397E-02 -.345E+02 0.980E+01 -.109E+04 0.559E+02 0.810E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 0.427E-02 -.559E-02 -.988E-02 0.122E+01 -.658E+00 -.772E+03 0.159E+02 0.333E+01 0.799E+03 -.172E+02 -.265E+01 -.266E+02 0.583E-02 0.302E-02 0.397E-02 -.345E+02 0.980E+01 -.109E+04 0.559E+02 0.810E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 0.427E-02 -.559E-02 -.988E-02 -.426E+02 -.167E+02 -.111E+04 0.755E+02 0.119E+02 0.109E+04 -.330E+02 0.476E+01 0.260E+02 0.128E-01 -.113E-01 -.797E-02 0.407E+01 -.678E+01 -.400E+03 -.269E+01 0.210E+02 0.425E+03 -.139E+01 -.142E+02 -.254E+02 0.965E-03 -.187E-02 -.110E-02 -.426E+02 -.167E+02 -.111E+04 0.755E+02 0.119E+02 0.109E+04 -.330E+02 0.476E+01 0.260E+02 0.128E-01 -.113E-01 -.797E-02 0.407E+01 -.678E+01 -.400E+03 -.269E+01 0.210E+02 0.425E+03 -.139E+01 -.142E+02 -.254E+02 0.965E-03 -.187E-02 -.110E-02 0.122E+02 -.539E+02 -.235E+02 -.143E+02 0.602E+02 0.284E+02 0.210E+01 -.639E+01 -.494E+01 -.374E-03 0.113E-03 0.896E-05 0.203E+01 0.123E+02 0.173E+03 -.242E+00 -.152E+02 -.178E+03 -.178E+01 0.287E+01 0.433E+01 -.144E-03 -.292E-03 -.108E-03 0.122E+02 -.539E+02 -.235E+02 -.143E+02 0.602E+02 0.284E+02 0.210E+01 -.639E+01 -.494E+01 -.374E-03 0.113E-03 0.896E-05 0.203E+01 0.123E+02 0.173E+03 -.242E+00 -.152E+02 -.178E+03 -.178E+01 0.287E+01 0.433E+01 -.144E-03 -.292E-03 -.108E-03 -.487E+02 0.280E+02 -.662E+01 0.549E+02 -.323E+02 0.102E+02 -.610E+01 0.425E+01 -.354E+01 -.105E-03 0.102E-03 0.245E-03 0.420E+02 -.244E+02 0.143E+03 -.474E+02 0.294E+02 -.146E+03 0.541E+01 -.507E+01 0.271E+01 0.654E-04 -.219E-03 0.178E-02 -.487E+02 0.280E+02 -.662E+01 0.549E+02 -.323E+02 0.102E+02 -.610E+01 0.425E+01 -.354E+01 -.105E-03 0.102E-03 0.245E-03 0.420E+02 -.244E+02 0.143E+03 -.474E+02 0.294E+02 -.146E+03 0.541E+01 -.507E+01 0.271E+01 0.654E-04 -.219E-03 0.178E-02 0.566E+02 0.467E+02 0.662E+02 -.625E+02 -.513E+02 -.699E+02 0.588E+01 0.453E+01 0.370E+01 0.196E-03 -.152E-03 0.106E-03 -.359E+02 -.231E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 0.139E-03 0.425E-04 0.306E-03 0.566E+02 0.467E+02 0.662E+02 -.625E+02 -.513E+02 -.699E+02 0.588E+01 0.453E+01 0.370E+01 0.196E-03 -.152E-03 0.106E-03 -.359E+02 -.231E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.603E+00 0.139E-03 0.425E-04 0.306E-03 0.251E+02 -.609E+02 0.186E+02 -.279E+02 0.685E+02 -.188E+02 0.274E+01 -.760E+01 0.182E+00 0.291E-03 -.181E-03 0.454E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.195E+03 -.804E+00 0.569E+01 0.454E+01 -.508E-03 0.256E-03 0.429E-03 0.251E+02 -.609E+02 0.186E+02 -.279E+02 0.685E+02 -.188E+02 0.274E+01 -.760E+01 0.182E+00 0.291E-03 -.181E-03 0.454E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.306E+02 -.195E+03 -.804E+00 0.569E+01 0.454E+01 -.508E-03 0.256E-03 0.429E-03 -.698E+02 -.156E+02 0.691E+02 0.773E+02 0.164E+02 -.717E+02 -.749E+01 -.827E+00 0.259E+01 0.889E-04 -.650E-04 -.216E-03 -.391E+00 -.335E+01 0.159E+03 -.279E+01 0.391E+01 -.164E+03 0.319E+01 -.548E+00 0.458E+01 0.887E-04 -.269E-03 0.882E-03 -.698E+02 -.156E+02 0.691E+02 0.773E+02 0.164E+02 -.717E+02 -.749E+01 -.827E+00 0.259E+01 0.889E-04 -.650E-04 -.216E-03 -.391E+00 -.335E+01 0.159E+03 -.279E+01 0.391E+01 -.164E+03 0.319E+01 -.548E+00 0.458E+01 0.887E-04 -.269E-03 0.882E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.388E-03 0.477E-03 0.528E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 0.271E-03 0.522E-03 0.224E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.388E-03 0.477E-03 0.528E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 0.271E-03 0.522E-03 0.224E-03 0.218E+01 -.202E+02 -.431E+02 -.329E+01 0.244E+02 0.375E+02 0.112E+01 -.422E+01 0.562E+01 0.409E-03 0.661E-04 -.418E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.475E+00 0.708E+01 0.274E+01 0.511E-03 -.266E-03 -.902E-03 0.218E+01 -.202E+02 -.431E+02 -.329E+01 0.244E+02 0.375E+02 0.112E+01 -.422E+01 0.562E+01 0.409E-03 0.661E-04 -.418E-03 0.184E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.475E+00 0.708E+01 0.274E+01 0.511E-03 -.266E-03 -.902E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.139E+01 0.621E-04 0.342E-03 -.539E-03 -.493E+02 -.200E+02 -.149E+03 0.556E+02 0.224E+02 0.146E+03 -.625E+01 -.244E+01 0.314E+01 -.420E-04 -.666E-04 -.345E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.139E+01 0.621E-04 0.342E-03 -.539E-03 -.493E+02 -.200E+02 -.149E+03 0.556E+02 0.224E+02 0.146E+03 -.625E+01 -.244E+01 0.314E+01 -.420E-04 -.666E-04 -.345E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.776E-04 -.165E-03 -.165E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.227E+01 0.319E+01 0.838E-04 -.209E-03 -.124E-02 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.776E-04 -.165E-03 -.165E-03 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.227E+01 0.319E+01 0.838E-04 -.209E-03 -.124E-02 -.286E+01 -.146E+02 -.445E+02 0.397E+01 0.185E+02 0.392E+02 -.113E+01 -.384E+01 0.536E+01 0.403E-03 0.288E-03 0.170E-05 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.172E+00 0.748E+01 0.201E+01 0.352E-03 0.409E-04 -.111E-02 -.286E+01 -.146E+02 -.445E+02 0.397E+01 0.185E+02 0.392E+02 -.113E+01 -.384E+01 0.536E+01 0.403E-03 0.288E-03 0.170E-05 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.172E+00 0.748E+01 0.201E+01 0.352E-03 0.409E-04 -.111E-02 0.453E+02 -.676E+02 -.196E+03 -.501E+02 0.745E+02 0.197E+03 0.475E+01 -.690E+01 -.438E+00 0.120E-03 -.134E-03 -.970E-03 0.391E+02 0.104E+02 -.328E+01 -.457E+02 -.119E+02 -.867E+00 0.667E+01 0.150E+01 0.410E+01 -.157E-03 -.219E-03 -.993E-04 0.453E+02 -.676E+02 -.196E+03 -.501E+02 0.745E+02 0.197E+03 0.475E+01 -.690E+01 -.438E+00 0.120E-03 -.134E-03 -.970E-03 0.391E+02 0.104E+02 -.328E+01 -.457E+02 -.119E+02 -.867E+00 0.667E+01 0.150E+01 0.410E+01 -.157E-03 -.219E-03 -.993E-04 0.186E+02 0.479E+02 -.249E+03 -.205E+02 -.530E+02 0.256E+03 0.189E+01 0.517E+01 -.641E+01 0.141E-02 -.934E-03 -.122E-02 -.334E+02 0.203E+02 -.538E+01 0.397E+02 -.229E+02 0.137E+01 -.632E+01 0.255E+01 0.398E+01 -.122E-03 -.828E-04 0.130E-03 0.186E+02 0.479E+02 -.249E+03 -.205E+02 -.530E+02 0.256E+03 0.189E+01 0.517E+01 -.641E+01 0.141E-02 -.934E-03 -.122E-02 -.334E+02 0.203E+02 -.538E+01 0.397E+02 -.229E+02 0.137E+01 -.632E+01 0.255E+01 0.398E+01 -.122E-03 -.828E-04 0.130E-03 ----------------------------------------------------------------------------------------------- 0.104E+02 0.196E+02 0.160E+03 -.178E-12 0.334E-12 -.395E-11 -.104E+02 -.196E+02 -.160E+03 -.196E-01 0.241E-01 -.471E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12217 -0.17211 15.15648 0.009583 0.016463 -0.003736 3.48307 4.77819 15.15648 0.009583 0.016463 -0.003736 6.86769 9.14425 21.21875 -0.007985 0.019629 0.008664 3.26245 4.19396 21.21875 -0.007985 0.019629 0.008664 3.20103 8.19449 19.00329 -0.002722 0.010822 0.009425 3.94929 1.48680 12.68223 -0.005035 0.009992 -0.040178 6.80627 3.24419 19.00329 -0.002722 0.010822 0.009425 0.34405 6.43709 12.68223 -0.005035 0.009992 -0.040178 0.83594 2.44301 18.80937 -0.000824 -0.030592 0.000578 6.45767 7.35709 12.31172 0.020763 -0.028275 -0.007745 4.44117 7.39330 18.80937 -0.000824 -0.030592 0.000578 2.85243 2.40680 12.31172 0.020763 -0.028275 -0.007745 3.24511 8.71527 20.48763 -0.008602 -0.001657 0.000940 4.06608 0.30805 11.85642 -0.002623 0.011337 0.028272 6.85034 3.76498 20.48763 -0.008602 -0.001657 0.000940 0.46084 5.25834 11.85642 -0.002623 0.011337 0.028272 3.13041 9.36525 18.15837 -0.015841 -0.007035 0.004274 3.67142 1.00113 14.15347 0.006072 0.001329 0.017515 6.73564 4.41496 18.15837 -0.015841 -0.007035 0.004274 0.06619 5.95142 14.15347 0.006072 0.001329 0.017515 2.02532 7.30006 18.88935 0.026038 0.015838 -0.008658 5.24268 2.26861 12.76383 -0.022977 -0.002564 0.006598 5.63056 2.34976 18.88935 0.026038 0.015838 -0.008658 1.63744 7.21890 12.76383 -0.022977 -0.002564 0.006598 1.19705 0.62934 16.57895 -0.011053 0.022403 0.011098 5.53448 8.73552 14.20588 -0.012338 0.016128 0.025173 4.80228 5.57964 16.57895 -0.011053 0.022403 0.011098 1.92924 3.78523 14.20588 -0.012338 0.016128 0.025173 1.91450 5.05344 16.65016 -0.010968 -0.036074 -0.021314 4.96146 4.64487 13.85280 -0.008809 -0.043128 -0.012014 5.51973 0.10315 16.65016 -0.010968 -0.036074 -0.021314 1.35623 9.59516 13.85280 -0.008809 -0.043128 -0.012014 0.61893 7.73945 15.90077 0.009438 0.023548 0.010723 6.77614 1.87289 14.72435 0.020763 -0.010280 0.041044 4.22417 2.78916 15.90077 0.009438 0.023548 0.010723 3.17091 6.82319 14.72435 0.020763 -0.010280 0.041044 1.20269 0.58745 20.67888 0.009045 0.014092 -0.029350 1.15873 7.85506 21.97062 0.011184 -0.007096 -0.012337 4.80793 5.53774 20.67888 0.009045 0.014092 -0.029350 4.76396 2.90477 21.97062 0.011184 -0.007096 -0.012337 1.68433 5.50323 20.69935 -0.004963 0.015902 -0.010585 1.76206 2.93373 21.97845 -0.027805 -0.007551 -0.013312 5.28957 0.55294 20.69935 -0.004963 0.015902 -0.010585 5.36729 7.88402 21.97845 -0.027805 -0.007551 -0.013312 3.25373 5.19270 23.11798 -0.009872 0.001228 0.001461 3.25562 3.39519 19.38431 -0.006935 0.004953 0.003615 6.85896 0.24241 23.11798 -0.009872 0.001228 0.001461 6.86086 8.34548 19.38431 -0.006935 0.004953 0.003615 0.96499 1.36566 17.17203 -0.001033 -0.004248 -0.009822 5.88286 8.18921 13.38245 0.012105 -0.020981 -0.024661 4.57022 6.31596 17.17203 -0.001033 -0.004248 -0.009822 2.27762 3.23891 13.38245 0.012105 -0.020981 -0.024661 1.91652 0.13684 17.01991 0.013788 -0.020058 0.012476 4.86330 9.37278 13.85908 0.007461 -0.006519 -0.019053 5.52175 5.08713 17.01991 0.013788 -0.020058 0.012476 1.25806 4.42249 13.85908 0.007461 -0.006519 -0.019053 1.20913 4.53595 16.21343 0.013843 0.012550 0.003083 5.82115 5.14954 13.92921 -0.001209 -0.010426 -0.007936 4.81437 9.48625 16.21343 0.013843 0.012550 0.003083 2.21591 0.19925 13.92921 -0.001209 -0.010426 -0.007936 1.56626 5.97318 16.61679 -0.002673 0.026514 0.000746 5.08677 3.86010 13.24318 0.010406 0.038207 0.027894 5.17149 1.02289 16.61679 -0.002673 0.026514 0.000746 1.48153 8.81039 13.24318 0.010406 0.038207 0.027894 1.54547 7.83783 15.57701 -0.016749 0.000560 -0.001082 6.18259 1.98682 13.87222 -0.011371 0.002771 -0.028311 5.15070 2.88754 15.57701 -0.016749 0.000560 -0.001082 2.57735 6.93712 13.87222 -0.011371 0.002771 -0.028311 0.27191 7.03958 15.20650 -0.002076 -0.005507 -0.001168 0.40705 2.33557 14.51190 0.004533 0.004014 -0.003657 3.87715 2.08928 15.20650 -0.002076 -0.005507 -0.001168 4.01229 7.28586 14.51190 0.004533 0.004014 -0.003657 1.05207 1.18252 19.87818 0.003842 -0.014814 0.022407 1.10502 6.93345 21.59992 0.009101 0.006337 0.000453 4.65730 6.13281 19.87818 0.003842 -0.014814 0.022407 4.71026 1.98316 21.59992 0.009101 0.006337 0.000453 2.01976 0.05206 20.48178 -0.005627 0.000884 -0.001389 1.99942 8.17365 21.53263 -0.007616 -0.002498 0.014738 5.62499 5.00236 20.48178 -0.005627 0.000884 -0.001389 5.60466 3.22335 21.53263 -0.007616 -0.002498 0.014738 0.87259 4.95795 20.49954 0.003387 -0.000788 -0.009347 0.91359 3.22488 21.54456 0.030528 -0.010049 0.012469 4.47783 0.00765 20.49954 0.003387 -0.000788 -0.009347 4.51882 8.17518 21.54456 0.030528 -0.010049 0.012469 1.84761 6.09120 19.88399 -0.003801 -0.014835 0.001763 1.77947 1.98007 21.70707 -0.009484 0.020294 0.013778 5.45284 1.14090 19.88399 -0.003801 -0.014835 0.001763 5.38471 6.93037 21.70707 -0.009484 0.020294 0.013778 2.68580 5.98175 23.18734 -0.004931 0.006682 -0.003344 2.43570 3.20226 18.87293 0.009036 -0.003398 -0.006010 6.29103 1.03145 23.18734 -0.004931 0.006682 -0.003344 6.04094 8.15255 18.87293 0.009036 -0.003398 -0.006010 -0.59105 -0.33637 23.86223 -0.005875 -0.006053 0.000928 0.43740 8.02179 18.88325 0.000882 -0.008052 -0.005109 3.01419 4.61393 23.86223 -0.005875 -0.006053 0.000928 4.04264 3.07149 18.88325 0.000882 -0.008052 -0.005109 ----------------------------------------------------------------------------------- total drift: 0.000457 0.002213 0.000132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8299055125 eV energy without entropy= -504.8299055125 energy(sigma->0) = -504.82990551 d Force = 0.5007620E-04[ 0.511E-04, 0.490E-04] d Energy = 0.7152394E-04-0.214E-04 d Force =-0.3610329E+01[-0.361E+01,-0.361E+01] d Ewald =-0.3610329E+01 0.143E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6964942E-03 (-0.1613114E-01) number of electron 319.9999990 magnetization augmentation part 24.2849473 magnetization free energy = -0.499468830305E+03 energy without entropy= -0.499468830305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3150573E-03 (-0.3430751E-03) number of electron 319.9999990 magnetization augmentation part 24.2847432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 0.9842 free energy = -0.499469145362E+03 energy without entropy= -0.499469145362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1294086E-04 (-0.6913754E-05) number of electron 319.9999990 magnetization augmentation part 24.2850023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 0.9660 1.9390 free energy = -0.499469132421E+03 energy without entropy= -0.499469132421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 433( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1684784E-05 (-0.4507486E-05) number of electron 319.9999990 magnetization augmentation part 24.2850023 magnetization free energy = -0.499469134106E+03 energy without entropy= -0.499469134106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6752 2 -41.6752 3 -44.6615 4 -44.6615 5-100.1271 6 -96.1214 7-100.1271 8 -96.1214 9 -79.8927 10 -75.7770 11 -79.8927 12 -75.7770 13 -80.2285 14 -75.4033 15 -80.2285 16 -75.4033 17 -79.4647 18 -76.2364 19 -79.4647 20 -76.2364 21 -79.8133 22 -76.0275 23 -79.8133 24 -76.0275 25 -78.5754 26 -77.1781 27 -78.5754 28 -77.1781 29 -78.5575 30 -76.6791 31 -78.5575 32 -76.6791 33 -77.5797 34 -77.3543 35 -77.5797 36 -77.3543 37 -80.8093 38 -80.7501 39 -80.8093 40 -80.7501 41 -80.7543 42 -80.6289 43 -80.7543 44 -80.6289 45 -81.6122 46 -79.9377 47 -81.6122 48 -79.9377 49 -42.5298 50 -39.4244 51 -42.5298 52 -39.4244 53 -42.3327 54 -40.6845 55 -42.3327 56 -40.6845 57 -42.3510 58 -39.9280 59 -42.3510 60 -39.9280 61 -42.1283 62 -39.8112 63 -42.1283 64 -39.8112 65 -41.4202 66 -39.7270 67 -41.4202 68 -39.7270 69 -40.0335 70 -41.0968 71 -40.0335 72 -41.0968 73 -43.7731 74 -44.2133 75 -43.7731 76 -44.2133 77 -44.1755 78 -44.1240 79 -44.1755 80 -44.1240 81 -44.1153 82 -44.1011 83 -44.1153 84 -44.1011 85 -43.5385 86 -44.1088 87 -43.5385 88 -44.1088 89 -45.4163 90 -43.3395 91 -45.4163 92 -43.3395 93 -45.4411 94 -43.2754 95 -45.4411 96 -43.2754 E-fermi : -1.7356 XC(G=0): -4.2295 alpha+bet : -3.1374 Fermi energy: -1.7356338824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5782 2.00000 2 -28.5601 2.00000 3 -26.3178 2.00000 4 -26.3060 2.00000 5 -25.7579 2.00000 6 -25.6604 2.00000 7 -25.5677 2.00000 8 -25.4848 2.00000 9 -25.4630 2.00000 10 -25.2267 2.00000 11 -25.1142 2.00000 12 -25.0637 2.00000 13 -24.6660 2.00000 14 -24.6591 2.00000 15 -24.5383 2.00000 16 -24.5162 2.00000 17 -24.4392 2.00000 18 -24.4178 2.00000 19 -24.3827 2.00000 20 -24.3689 2.00000 21 -24.1845 2.00000 22 -24.0850 2.00000 23 -23.3693 2.00000 24 -23.3420 2.00000 25 -23.2616 2.00000 26 -23.2568 2.00000 27 -22.2179 2.00000 28 -22.2175 2.00000 29 -21.8857 2.00000 30 -21.8816 2.00000 31 -21.7263 2.00000 32 -21.6464 2.00000 33 -21.3507 2.00000 34 -21.2389 2.00000 35 -20.4700 2.00000 36 -20.4001 2.00000 37 -20.3726 2.00000 38 -20.3402 2.00000 39 -20.1945 2.00000 40 -20.1272 2.00000 41 -14.8769 2.00000 42 -14.4939 2.00000 43 -14.1485 2.00000 44 -14.1214 2.00000 45 -13.8960 2.00000 46 -13.7775 2.00000 47 -13.5211 2.00000 48 -13.1855 2.00000 49 -12.9883 2.00000 50 -12.8743 2.00000 51 -12.8738 2.00000 52 -12.8689 2.00000 53 -12.6497 2.00000 54 -12.6166 2.00000 55 -12.0684 2.00000 56 -11.8889 2.00000 57 -11.8412 2.00000 58 -11.6985 2.00000 59 -11.6551 2.00000 60 -11.3262 2.00000 61 -11.2927 2.00000 62 -11.2590 2.00000 63 -11.1190 2.00000 64 -10.9847 2.00000 65 -10.8650 2.00000 66 -10.7819 2.00000 67 -10.7708 2.00000 68 -10.7169 2.00000 69 -10.6136 2.00000 70 -10.5424 2.00000 71 -10.4184 2.00000 72 -10.3186 2.00000 73 -10.2256 2.00000 74 -10.1089 2.00000 75 -10.0619 2.00000 76 -10.0608 2.00000 77 -10.0461 2.00000 78 -9.8010 2.00000 79 -9.7811 2.00000 80 -9.7583 2.00000 81 -9.7540 2.00000 82 -9.6708 2.00000 83 -9.6499 2.00000 84 -9.5261 2.00000 85 -9.2084 2.00000 86 -8.9112 2.00000 87 -8.8055 2.00000 88 -8.7005 2.00000 89 -8.5590 2.00000 90 -8.5209 2.00000 91 -8.4917 2.00000 92 -8.3940 2.00000 93 -8.3854 2.00000 94 -8.3267 2.00000 95 -8.2647 2.00000 96 -8.2600 2.00000 97 -8.1531 2.00000 98 -8.1124 2.00000 99 -8.0281 2.00000 100 -8.0048 2.00000 101 -7.9598 2.00000 102 -7.9476 2.00000 103 -7.9350 2.00000 104 -7.9314 2.00000 105 -7.8783 2.00000 106 -7.8622 2.00000 107 -7.7917 2.00000 108 -7.7880 2.00000 109 -7.7599 2.00000 110 -7.5830 2.00000 111 -7.5770 2.00000 112 -7.5464 2.00000 113 -7.5203 2.00000 114 -7.3669 2.00000 115 -7.2265 2.00000 116 -7.0041 2.00000 117 -6.8714 2.00000 118 -6.8344 2.00000 119 -6.8332 2.00000 120 -6.7958 2.00000 121 -6.7441 2.00000 122 -6.7108 2.00000 123 -6.5627 2.00000 124 -6.5597 2.00000 125 -6.3923 2.00000 126 -6.3777 2.00000 127 -6.2917 2.00000 128 -6.2829 2.00000 129 -6.2332 2.00000 130 -6.1270 2.00000 131 -6.0901 2.00000 132 -6.0302 2.00000 133 -5.4468 2.00000 134 -5.4091 2.00000 135 -5.3895 2.00000 136 -5.2830 2.00000 137 -5.1281 2.00000 138 -5.0628 2.00000 139 -4.9331 2.00000 140 -4.8078 2.00000 141 -4.5840 2.00000 142 -4.5583 2.00000 143 -4.5119 2.00000 144 -4.3454 2.00000 145 -4.3353 2.00000 146 -4.2484 2.00000 147 -4.0024 2.00000 148 -3.9790 2.00000 149 -3.8914 2.00000 150 -3.8753 2.00000 151 -3.7822 2.00000 152 -3.7660 2.00000 153 -3.5904 2.00000 154 -3.4813 2.00000 155 -2.5365 2.00000 156 -2.4843 2.00000 157 -2.3316 2.00000 158 -2.2270 2.00000 159 -2.0350 2.00000 160 -2.0144 2.00000 161 -1.4454 0.00000 162 -0.1910 0.00000 163 0.0368 0.00000 164 0.4561 0.00000 165 1.0298 0.00000 166 1.2686 0.00000 167 1.6517 0.00000 168 1.8459 0.00000 169 1.9489 0.00000 170 1.9867 0.00000 171 2.0532 0.00000 172 2.3271 0.00000 173 2.4490 0.00000 174 2.4511 0.00000 175 2.6348 0.00000 176 2.7694 0.00000 177 2.8936 0.00000 178 2.8945 0.00000 179 2.9408 0.00000 180 2.9845 0.00000 181 3.0151 0.00000 182 3.1808 0.00000 183 3.2509 0.00000 184 3.3144 0.00000 185 3.4352 0.00000 186 3.4530 0.00000 187 3.5364 0.00000 188 3.6934 0.00000 189 3.7503 0.00000 190 3.7706 0.00000 191 3.8478 0.00000 192 3.9514 0.00000 193 4.0967 0.00000 194 4.1160 0.00000 195 4.1632 0.00000 196 4.1987 0.00000 197 4.2471 0.00000 198 4.4490 0.00000 199 4.4682 0.00000 200 4.5513 0.00000 201 4.7467 0.00000 202 5.0509 0.00000 203 5.0571 0.00000 204 5.0617 0.00000 205 5.1412 0.00000 206 5.1949 0.00000 207 5.1989 0.00000 208 5.3007 0.00000 209 5.3206 0.00000 210 5.3735 0.00000 211 5.4351 0.00000 212 5.4799 0.00000 213 5.5052 0.00000 214 5.5468 0.00000 215 5.6143 0.00000 216 5.6545 0.00000 217 5.7109 0.00000 218 5.7677 0.00000 219 5.7864 0.00000 220 5.8092 0.00000 221 5.8281 0.00000 222 5.9275 0.00000 223 5.9829 0.00000 224 6.0256 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5716 2.00000 2 -28.5625 2.00000 3 -26.3143 2.00000 4 -26.3084 2.00000 5 -25.7398 2.00000 6 -25.6938 2.00000 7 -25.5428 2.00000 8 -25.5034 2.00000 9 -25.4146 2.00000 10 -25.2977 2.00000 11 -25.1060 2.00000 12 -25.0818 2.00000 13 -24.7194 2.00000 14 -24.7079 2.00000 15 -24.5319 2.00000 16 -24.5209 2.00000 17 -24.4898 2.00000 18 -24.4749 2.00000 19 -24.2632 2.00000 20 -24.2342 2.00000 21 -24.1645 2.00000 22 -24.0909 2.00000 23 -23.3650 2.00000 24 -23.3515 2.00000 25 -23.2588 2.00000 26 -23.2567 2.00000 27 -22.2143 2.00000 28 -22.2138 2.00000 29 -21.9232 2.00000 30 -21.9213 2.00000 31 -21.6753 2.00000 32 -21.6363 2.00000 33 -21.3138 2.00000 34 -21.2604 2.00000 35 -20.4502 2.00000 36 -20.4106 2.00000 37 -20.3750 2.00000 38 -20.3633 2.00000 39 -20.1735 2.00000 40 -20.1398 2.00000 41 -14.8498 2.00000 42 -14.6777 2.00000 43 -14.1422 2.00000 44 -14.1276 2.00000 45 -13.9014 2.00000 46 -13.8282 2.00000 47 -13.3823 2.00000 48 -13.3032 2.00000 49 -13.1273 2.00000 50 -13.0837 2.00000 51 -12.8242 2.00000 52 -12.8048 2.00000 53 -12.6098 2.00000 54 -12.5488 2.00000 55 -11.9990 2.00000 56 -11.9689 2.00000 57 -11.6412 2.00000 58 -11.5608 2.00000 59 -11.5505 2.00000 60 -11.3127 2.00000 61 -11.2810 2.00000 62 -11.2654 2.00000 63 -11.0573 2.00000 64 -10.9762 2.00000 65 -10.8755 2.00000 66 -10.8486 2.00000 67 -10.8006 2.00000 68 -10.6826 2.00000 69 -10.5749 2.00000 70 -10.5179 2.00000 71 -10.3288 2.00000 72 -10.2774 2.00000 73 -10.1471 2.00000 74 -10.1246 2.00000 75 -10.0915 2.00000 76 -10.0650 2.00000 77 -10.0425 2.00000 78 -10.0045 2.00000 79 -9.7696 2.00000 80 -9.7614 2.00000 81 -9.7379 2.00000 82 -9.6352 2.00000 83 -9.5887 2.00000 84 -9.4891 2.00000 85 -9.1742 2.00000 86 -8.9433 2.00000 87 -8.8544 2.00000 88 -8.7363 2.00000 89 -8.6150 2.00000 90 -8.5796 2.00000 91 -8.3915 2.00000 92 -8.3828 2.00000 93 -8.3389 2.00000 94 -8.3291 2.00000 95 -8.2567 2.00000 96 -8.2214 2.00000 97 -8.1715 2.00000 98 -8.1382 2.00000 99 -8.1006 2.00000 100 -8.0661 2.00000 101 -8.0527 2.00000 102 -8.0111 2.00000 103 -7.9890 2.00000 104 -7.8831 2.00000 105 -7.8728 2.00000 106 -7.8213 2.00000 107 -7.8002 2.00000 108 -7.7331 2.00000 109 -7.6896 2.00000 110 -7.6078 2.00000 111 -7.5655 2.00000 112 -7.5642 2.00000 113 -7.5217 2.00000 114 -7.5204 2.00000 115 -7.1530 2.00000 116 -7.0906 2.00000 117 -6.8739 2.00000 118 -6.8692 2.00000 119 -6.8058 2.00000 120 -6.7598 2.00000 121 -6.7526 2.00000 122 -6.7220 2.00000 123 -6.4805 2.00000 124 -6.4743 2.00000 125 -6.4063 2.00000 126 -6.3845 2.00000 127 -6.3386 2.00000 128 -6.2572 2.00000 129 -6.2308 2.00000 130 -6.2157 2.00000 131 -6.1427 2.00000 132 -6.1203 2.00000 133 -5.4820 2.00000 134 -5.4554 2.00000 135 -5.3631 2.00000 136 -5.2897 2.00000 137 -5.0940 2.00000 138 -5.0591 2.00000 139 -4.9006 2.00000 140 -4.8523 2.00000 141 -4.5800 2.00000 142 -4.5702 2.00000 143 -4.4466 2.00000 144 -4.3751 2.00000 145 -4.3439 2.00000 146 -4.3179 2.00000 147 -4.0178 2.00000 148 -4.0127 2.00000 149 -3.8695 2.00000 150 -3.8447 2.00000 151 -3.7862 2.00000 152 -3.7855 2.00000 153 -3.5539 2.00000 154 -3.4988 2.00000 155 -2.5107 2.00000 156 -2.4862 2.00000 157 -2.3027 2.00000 158 -2.2510 2.00000 159 -2.0363 2.00000 160 -2.0264 2.00000 161 -1.0854 0.00000 162 -0.3596 0.00000 163 0.3747 0.00000 164 0.5938 0.00000 165 0.7366 0.00000 166 1.2802 0.00000 167 1.4589 0.00000 168 1.7029 0.00000 169 1.8714 0.00000 170 1.9248 0.00000 171 2.1769 0.00000 172 2.3448 0.00000 173 2.4578 0.00000 174 2.5016 0.00000 175 2.5722 0.00000 176 2.7022 0.00000 177 2.8642 0.00000 178 2.8755 0.00000 179 3.0278 0.00000 180 3.0738 0.00000 181 3.0985 0.00000 182 3.1600 0.00000 183 3.3159 0.00000 184 3.3560 0.00000 185 3.4102 0.00000 186 3.4704 0.00000 187 3.5200 0.00000 188 3.5516 0.00000 189 3.7720 0.00000 190 3.8593 0.00000 191 3.9619 0.00000 192 3.9790 0.00000 193 4.2280 0.00000 194 4.2671 0.00000 195 4.3331 0.00000 196 4.3649 0.00000 197 4.3650 0.00000 198 4.4924 0.00000 199 4.6071 0.00000 200 4.6360 0.00000 201 4.7469 0.00000 202 4.7763 0.00000 203 4.8761 0.00000 204 5.0048 0.00000 205 5.0441 0.00000 206 5.0952 0.00000 207 5.1180 0.00000 208 5.2492 0.00000 209 5.2492 0.00000 210 5.3430 0.00000 211 5.4029 0.00000 212 5.4056 0.00000 213 5.5709 0.00000 214 5.5744 0.00000 215 5.6555 0.00000 216 5.6842 0.00000 217 5.7259 0.00000 218 5.7506 0.00000 219 5.8034 0.00000 220 5.8186 0.00000 221 5.8692 0.00000 222 5.8930 0.00000 223 6.0085 0.00000 224 6.0369 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5692 2.00000 2 -28.5692 2.00000 3 -26.3118 2.00000 4 -26.3118 2.00000 5 -25.7045 2.00000 6 -25.7045 2.00000 7 -25.5832 2.00000 8 -25.5832 2.00000 9 -25.2629 2.00000 10 -25.2629 2.00000 11 -25.1240 2.00000 12 -25.1240 2.00000 13 -24.6610 2.00000 14 -24.6610 2.00000 15 -24.5273 2.00000 16 -24.5273 2.00000 17 -24.4280 2.00000 18 -24.4280 2.00000 19 -24.3761 2.00000 20 -24.3761 2.00000 21 -24.1307 2.00000 22 -24.1307 2.00000 23 -23.3562 2.00000 24 -23.3562 2.00000 25 -23.2591 2.00000 26 -23.2591 2.00000 27 -22.2177 2.00000 28 -22.2177 2.00000 29 -21.8847 2.00000 30 -21.8847 2.00000 31 -21.6851 2.00000 32 -21.6851 2.00000 33 -21.2986 2.00000 34 -21.2986 2.00000 35 -20.4318 2.00000 36 -20.4318 2.00000 37 -20.3544 2.00000 38 -20.3544 2.00000 39 -20.1624 2.00000 40 -20.1624 2.00000 41 -14.7353 2.00000 42 -14.7353 2.00000 43 -14.1326 2.00000 44 -14.1326 2.00000 45 -13.6689 2.00000 46 -13.6689 2.00000 47 -13.4924 2.00000 48 -13.4924 2.00000 49 -12.9445 2.00000 50 -12.9445 2.00000 51 -12.8480 2.00000 52 -12.8480 2.00000 53 -12.6770 2.00000 54 -12.6770 2.00000 55 -11.9388 2.00000 56 -11.9388 2.00000 57 -11.7152 2.00000 58 -11.7152 2.00000 59 -11.5257 2.00000 60 -11.5257 2.00000 61 -11.2902 2.00000 62 -11.2902 2.00000 63 -11.0204 2.00000 64 -11.0204 2.00000 65 -10.8517 2.00000 66 -10.8517 2.00000 67 -10.7909 2.00000 68 -10.7909 2.00000 69 -10.5781 2.00000 70 -10.5781 2.00000 71 -10.3590 2.00000 72 -10.3590 2.00000 73 -10.1366 2.00000 74 -10.1366 2.00000 75 -10.0844 2.00000 76 -10.0844 2.00000 77 -9.8706 2.00000 78 -9.8706 2.00000 79 -9.7788 2.00000 80 -9.7788 2.00000 81 -9.7129 2.00000 82 -9.7129 2.00000 83 -9.6165 2.00000 84 -9.6165 2.00000 85 -9.0361 2.00000 86 -9.0361 2.00000 87 -8.7336 2.00000 88 -8.7336 2.00000 89 -8.5390 2.00000 90 -8.5390 2.00000 91 -8.4843 2.00000 92 -8.4843 2.00000 93 -8.3371 2.00000 94 -8.3371 2.00000 95 -8.2234 2.00000 96 -8.2234 2.00000 97 -8.1680 2.00000 98 -8.1680 2.00000 99 -8.0514 2.00000 100 -8.0514 2.00000 101 -8.0103 2.00000 102 -8.0103 2.00000 103 -7.8883 2.00000 104 -7.8883 2.00000 105 -7.8085 2.00000 106 -7.8085 2.00000 107 -7.7676 2.00000 108 -7.7676 2.00000 109 -7.6505 2.00000 110 -7.6505 2.00000 111 -7.5437 2.00000 112 -7.5437 2.00000 113 -7.5213 2.00000 114 -7.5213 2.00000 115 -7.1591 2.00000 116 -7.1591 2.00000 117 -6.9165 2.00000 118 -6.9165 2.00000 119 -6.7725 2.00000 120 -6.7725 2.00000 121 -6.7400 2.00000 122 -6.7400 2.00000 123 -6.4964 2.00000 124 -6.4964 2.00000 125 -6.3630 2.00000 126 -6.3630 2.00000 127 -6.2640 2.00000 128 -6.2640 2.00000 129 -6.2265 2.00000 130 -6.2265 2.00000 131 -6.0661 2.00000 132 -6.0661 2.00000 133 -5.4064 2.00000 134 -5.4064 2.00000 135 -5.3360 2.00000 136 -5.3360 2.00000 137 -5.1032 2.00000 138 -5.1032 2.00000 139 -4.8623 2.00000 140 -4.8623 2.00000 141 -4.5590 2.00000 142 -4.5590 2.00000 143 -4.4013 2.00000 144 -4.4013 2.00000 145 -4.3432 2.00000 146 -4.3432 2.00000 147 -4.0054 2.00000 148 -4.0054 2.00000 149 -3.8508 2.00000 150 -3.8508 2.00000 151 -3.8055 2.00000 152 -3.8055 2.00000 153 -3.5302 2.00000 154 -3.5302 2.00000 155 -2.5031 2.00000 156 -2.5031 2.00000 157 -2.2791 2.00000 158 -2.2791 2.00000 159 -2.0294 2.00000 160 -2.0294 2.00000 161 -1.0043 0.00000 162 -1.0043 0.00000 163 0.4312 0.00000 164 0.4312 0.00000 165 1.2807 0.00000 166 1.2807 0.00000 167 1.5964 0.00000 168 1.5964 0.00000 169 1.9886 0.00000 170 1.9886 0.00000 171 2.2110 0.00000 172 2.2110 0.00000 173 2.5238 0.00000 174 2.5238 0.00000 175 2.6499 0.00000 176 2.6499 0.00000 177 2.8866 0.00000 178 2.8866 0.00000 179 2.9652 0.00000 180 2.9652 0.00000 181 3.0905 0.00000 182 3.0905 0.00000 183 3.2065 0.00000 184 3.2065 0.00000 185 3.4782 0.00000 186 3.4782 0.00000 187 3.5621 0.00000 188 3.5621 0.00000 189 3.6711 0.00000 190 3.6711 0.00000 191 3.8858 0.00000 192 3.8858 0.00000 193 4.2669 0.00000 194 4.2669 0.00000 195 4.3581 0.00000 196 4.3581 0.00000 197 4.4736 0.00000 198 4.4736 0.00000 199 4.6063 0.00000 200 4.6063 0.00000 201 4.8325 0.00000 202 4.8325 0.00000 203 4.9116 0.00000 204 4.9116 0.00000 205 5.0006 0.00000 206 5.0006 0.00000 207 5.2166 0.00000 208 5.2166 0.00000 209 5.2767 0.00000 210 5.2767 0.00000 211 5.4532 0.00000 212 5.4532 0.00000 213 5.5020 0.00000 214 5.5020 0.00000 215 5.5967 0.00000 216 5.5967 0.00000 217 5.7414 0.00000 218 5.7414 0.00000 219 5.8818 0.00000 220 5.8818 0.00000 221 5.9270 0.00000 222 5.9270 0.00000 223 6.0291 0.00000 224 6.0291 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5670 2.00000 2 -28.5670 2.00000 3 -26.3123 2.00000 4 -26.3100 2.00000 5 -25.6996 2.00000 6 -25.6841 2.00000 7 -25.6100 2.00000 8 -25.5965 2.00000 9 -25.2555 2.00000 10 -25.2423 2.00000 11 -25.1433 2.00000 12 -25.1431 2.00000 13 -24.7266 2.00000 14 -24.7199 2.00000 15 -24.5274 2.00000 16 -24.5254 2.00000 17 -24.4875 2.00000 18 -24.4716 2.00000 19 -24.2499 2.00000 20 -24.2499 2.00000 21 -24.1237 2.00000 22 -24.1214 2.00000 23 -23.3641 2.00000 24 -23.3518 2.00000 25 -23.2583 2.00000 26 -23.2582 2.00000 27 -22.2151 2.00000 28 -22.2132 2.00000 29 -21.9318 2.00000 30 -21.9179 2.00000 31 -21.6669 2.00000 32 -21.6333 2.00000 33 -21.3169 2.00000 34 -21.2632 2.00000 35 -20.4523 2.00000 36 -20.4115 2.00000 37 -20.3726 2.00000 38 -20.3633 2.00000 39 -20.1789 2.00000 40 -20.1338 2.00000 41 -14.7935 2.00000 42 -14.7695 2.00000 43 -14.1389 2.00000 44 -14.1267 2.00000 45 -13.7794 2.00000 46 -13.7693 2.00000 47 -13.4470 2.00000 48 -13.4198 2.00000 49 -13.1293 2.00000 50 -13.0948 2.00000 51 -12.8441 2.00000 52 -12.8069 2.00000 53 -12.5855 2.00000 54 -12.5791 2.00000 55 -11.8979 2.00000 56 -11.8135 2.00000 57 -11.7259 2.00000 58 -11.7011 2.00000 59 -11.4983 2.00000 60 -11.3436 2.00000 61 -11.3306 2.00000 62 -11.1832 2.00000 63 -11.0452 2.00000 64 -10.9801 2.00000 65 -10.8912 2.00000 66 -10.8611 2.00000 67 -10.8182 2.00000 68 -10.7057 2.00000 69 -10.6240 2.00000 70 -10.4352 2.00000 71 -10.3122 2.00000 72 -10.2475 2.00000 73 -10.1348 2.00000 74 -10.1309 2.00000 75 -10.0880 2.00000 76 -10.0480 2.00000 77 -10.0462 2.00000 78 -9.9961 2.00000 79 -9.7381 2.00000 80 -9.7347 2.00000 81 -9.7201 2.00000 82 -9.7113 2.00000 83 -9.5712 2.00000 84 -9.5648 2.00000 85 -9.1249 2.00000 86 -9.0736 2.00000 87 -8.7796 2.00000 88 -8.7763 2.00000 89 -8.6575 2.00000 90 -8.5920 2.00000 91 -8.3953 2.00000 92 -8.3637 2.00000 93 -8.3325 2.00000 94 -8.3156 2.00000 95 -8.2464 2.00000 96 -8.2199 2.00000 97 -8.1647 2.00000 98 -8.1589 2.00000 99 -8.1415 2.00000 100 -8.1039 2.00000 101 -8.0299 2.00000 102 -8.0144 2.00000 103 -7.9161 2.00000 104 -7.8895 2.00000 105 -7.8118 2.00000 106 -7.8074 2.00000 107 -7.7120 2.00000 108 -7.6946 2.00000 109 -7.6814 2.00000 110 -7.6213 2.00000 111 -7.6111 2.00000 112 -7.5427 2.00000 113 -7.5249 2.00000 114 -7.4846 2.00000 115 -7.2497 2.00000 116 -7.0942 2.00000 117 -7.0282 2.00000 118 -6.8136 2.00000 119 -6.8097 2.00000 120 -6.7615 2.00000 121 -6.7522 2.00000 122 -6.6885 2.00000 123 -6.5210 2.00000 124 -6.4326 2.00000 125 -6.4167 2.00000 126 -6.3451 2.00000 127 -6.3433 2.00000 128 -6.2743 2.00000 129 -6.2315 2.00000 130 -6.2302 2.00000 131 -6.1281 2.00000 132 -6.1257 2.00000 133 -5.5109 2.00000 134 -5.4212 2.00000 135 -5.3497 2.00000 136 -5.2733 2.00000 137 -5.0862 2.00000 138 -5.0581 2.00000 139 -4.9164 2.00000 140 -4.8717 2.00000 141 -4.5994 2.00000 142 -4.5091 2.00000 143 -4.4768 2.00000 144 -4.4000 2.00000 145 -4.3256 2.00000 146 -4.3164 2.00000 147 -4.0114 2.00000 148 -4.0064 2.00000 149 -3.8953 2.00000 150 -3.8289 2.00000 151 -3.7981 2.00000 152 -3.7932 2.00000 153 -3.5375 2.00000 154 -3.5002 2.00000 155 -2.5189 2.00000 156 -2.4852 2.00000 157 -2.3159 2.00000 158 -2.2335 2.00000 159 -2.0412 2.00000 160 -2.0174 2.00000 161 -0.7667 0.00000 162 -0.7022 0.00000 163 0.3189 0.00000 164 0.3254 0.00000 165 1.0492 0.00000 166 1.0560 0.00000 167 1.5475 0.00000 168 1.7268 0.00000 169 2.0535 0.00000 170 2.1014 0.00000 171 2.2628 0.00000 172 2.3436 0.00000 173 2.4210 0.00000 174 2.5505 0.00000 175 2.6997 0.00000 176 2.7222 0.00000 177 2.7982 0.00000 178 2.9104 0.00000 179 3.0481 0.00000 180 3.1071 0.00000 181 3.1141 0.00000 182 3.1531 0.00000 183 3.2627 0.00000 184 3.2918 0.00000 185 3.3545 0.00000 186 3.4666 0.00000 187 3.5265 0.00000 188 3.5678 0.00000 189 3.6574 0.00000 190 3.6943 0.00000 191 3.9361 0.00000 192 3.9583 0.00000 193 4.1443 0.00000 194 4.1544 0.00000 195 4.2909 0.00000 196 4.3996 0.00000 197 4.5177 0.00000 198 4.5264 0.00000 199 4.6538 0.00000 200 4.6736 0.00000 201 4.7808 0.00000 202 4.8189 0.00000 203 4.8505 0.00000 204 4.9408 0.00000 205 4.9420 0.00000 206 4.9864 0.00000 207 5.0834 0.00000 208 5.1671 0.00000 209 5.1895 0.00000 210 5.3230 0.00000 211 5.4158 0.00000 212 5.4593 0.00000 213 5.5546 0.00000 214 5.5865 0.00000 215 5.6169 0.00000 216 5.6319 0.00000 217 5.6548 0.00000 218 5.7101 0.00000 219 5.7639 0.00000 220 5.8371 0.00000 221 5.8432 0.00000 222 5.9029 0.00000 223 5.9173 0.00000 224 5.9634 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.023 -0.002 0.005 -0.004 0.008 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.023 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.008 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288870 Edisp (eV): -5.36081 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79789.19606 80218.71203-86754.91399 -377.49456 362.32629 333.17963 Hartree 84563.21370 84892.84708-78964.78207 -205.31681 172.49361 199.81320 E(xc) -1470.82111 -1470.16173 -1473.67899 -0.87952 1.00708 0.89655 Local ************************161356.08121 551.97932 -495.87217 -506.95504 n-local -843.19530 -834.75463 -857.30456 -2.29698 0.43191 0.83539 augment 207.55603 208.34795 219.83393 1.96099 -2.55326 -1.56217 Kinetic 6076.34013 6073.46731 6265.28573 32.20866 -37.52444 -26.54187 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81094 -6.67802 -5.93508 0.12418 -0.07762 -0.01590 ------------------------------------------------------------------------------------- Total 3.58839 0.45595 -2.67517 0.28528 0.23140 -0.35021 in kB 3.09750 0.39358 -2.30921 0.24625 0.19975 -0.30230 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.398E+01 0.328E+00 0.147E+03 -.317E+01 -.497E-02 -.148E+03 -.814E+00 -.316E+00 0.140E+01 -.194E-03 0.874E-04 0.780E-03 0.398E+01 0.328E+00 0.147E+03 -.317E+01 -.497E-02 -.148E+03 -.814E+00 -.316E+00 0.140E+01 -.194E-03 0.874E-04 0.780E-03 -.183E+01 0.101E+01 -.283E+03 0.163E+01 -.164E+01 0.282E+03 0.203E+00 0.655E+00 0.109E+01 -.136E-03 -.188E-03 -.169E-02 -.183E+01 0.101E+01 -.283E+03 0.163E+01 -.164E+01 0.282E+03 0.203E+00 0.655E+00 0.109E+01 -.136E-03 -.188E-03 -.169E-02 -.526E+01 -.468E+01 -.293E+03 0.426E+01 0.629E+01 0.287E+03 0.996E+00 -.158E+01 0.590E+01 -.569E-03 -.896E-03 -.136E-02 0.288E+01 0.396E+01 0.996E+03 -.402E+01 -.683E+01 -.100E+04 0.113E+01 0.286E+01 0.574E+01 0.372E-02 -.926E-03 0.677E-02 -.526E+01 -.468E+01 -.293E+03 0.426E+01 0.629E+01 0.287E+03 0.996E+00 -.158E+01 0.590E+01 -.569E-03 -.896E-03 -.136E-02 0.288E+01 0.396E+01 0.996E+03 -.402E+01 -.683E+01 -.100E+04 0.113E+01 0.286E+01 0.574E+01 0.372E-02 -.926E-03 0.677E-02 -.187E+03 0.115E+03 -.193E+03 0.223E+03 -.137E+03 0.183E+03 -.359E+02 0.222E+02 0.912E+01 0.731E-04 -.137E-03 -.599E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.432E-02 -.361E-02 0.617E-02 -.187E+03 0.115E+03 -.193E+03 0.223E+03 -.137E+03 0.183E+03 -.359E+02 0.222E+02 0.912E+01 0.731E-04 -.137E-03 -.599E-03 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.432E-02 -.361E-02 0.617E-02 -.656E+01 -.848E+02 -.872E+03 0.755E+01 0.950E+02 0.902E+03 -.999E+00 -.102E+02 -.305E+02 0.779E-03 0.180E-03 -.214E-02 -.205E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.406E+01 0.425E+02 0.320E+02 -.113E-04 0.287E-03 0.375E-02 -.656E+01 -.848E+02 -.872E+03 0.755E+01 0.950E+02 0.902E+03 -.999E+00 -.102E+02 -.305E+02 0.779E-03 0.180E-03 -.214E-02 -.205E+02 0.236E+03 0.125E+04 0.245E+02 -.279E+03 -.128E+04 -.406E+01 0.425E+02 0.320E+02 -.113E-04 0.287E-03 0.375E-02 -.285E+01 -.208E+03 0.224E+02 0.317E+01 0.249E+03 -.521E+02 -.340E+00 -.416E+02 0.297E+02 0.146E-03 0.104E-02 -.112E-02 0.646E+02 0.998E+02 0.475E+03 -.703E+02 -.113E+03 -.445E+03 0.570E+01 0.135E+02 -.298E+02 -.573E-03 0.815E-04 0.332E-02 -.285E+01 -.208E+03 0.224E+02 0.317E+01 0.249E+03 -.521E+02 -.340E+00 -.416E+02 0.297E+02 0.146E-03 0.104E-02 -.112E-02 0.646E+02 0.998E+02 0.475E+03 -.703E+02 -.113E+03 -.445E+03 0.570E+01 0.135E+02 -.298E+02 -.573E-03 0.815E-04 0.332E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.963E+01 -.103E-02 -.130E-02 -.958E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.245E-02 0.442E-03 0.389E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.963E+01 -.103E-02 -.130E-02 -.958E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.721E+01 0.245E-02 0.442E-03 0.389E-02 -.959E+01 -.167E+02 0.200E+03 -.355E+01 0.100E+02 -.235E+03 0.131E+02 0.669E+01 0.356E+02 0.132E-02 -.262E-03 0.155E-02 0.216E+02 0.268E+02 0.606E+03 -.129E+02 -.378E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 0.962E-03 -.151E-02 0.263E-02 -.959E+01 -.167E+02 0.200E+03 -.355E+01 0.100E+02 -.235E+03 0.131E+02 0.669E+01 0.356E+02 0.132E-02 -.262E-03 0.155E-02 0.216E+02 0.268E+02 0.606E+03 -.129E+02 -.378E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 0.962E-03 -.151E-02 0.263E-02 -.330E+02 0.428E+02 0.954E+02 0.674E+02 -.562E+02 -.745E+02 -.344E+02 0.133E+02 -.209E+02 -.891E-03 -.666E-03 0.138E-02 0.479E+02 -.543E+02 0.757E+03 -.725E+02 0.633E+02 -.748E+03 0.246E+02 -.903E+01 -.892E+01 0.837E-03 0.930E-03 0.374E-02 -.330E+02 0.428E+02 0.954E+02 0.674E+02 -.562E+02 -.745E+02 -.344E+02 0.133E+02 -.209E+02 -.891E-03 -.666E-03 0.138E-02 0.479E+02 -.543E+02 0.757E+03 -.725E+02 0.633E+02 -.748E+03 0.246E+02 -.903E+01 -.892E+01 0.837E-03 0.930E-03 0.374E-02 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.107E-02 0.288E-03 0.235E-02 -.553E+02 -.125E+02 0.509E+03 0.409E+02 -.554E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 0.586E-03 0.595E-03 0.262E-02 0.534E+02 -.299E+02 0.179E+03 -.751E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.292E+02 0.107E-02 0.288E-03 0.235E-02 -.553E+02 -.125E+02 0.509E+03 0.409E+02 -.554E+00 -.483E+03 0.144E+02 0.130E+02 -.265E+02 0.586E-03 0.595E-03 0.262E-02 0.409E+00 -.478E+01 -.772E+03 -.181E+02 0.672E+01 0.800E+03 0.177E+02 -.192E+01 -.280E+02 -.697E-03 0.509E-03 -.340E-02 0.373E+02 0.155E+01 -.109E+04 -.573E+02 0.145E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.369E-03 -.236E-02 -.591E-02 0.409E+00 -.478E+01 -.772E+03 -.181E+02 0.672E+01 0.800E+03 0.177E+02 -.192E+01 -.280E+02 -.697E-03 0.509E-03 -.340E-02 0.373E+02 0.155E+01 -.109E+04 -.573E+02 0.145E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.369E-03 -.236E-02 -.591E-02 0.122E+01 -.658E+00 -.772E+03 0.159E+02 0.331E+01 0.799E+03 -.172E+02 -.263E+01 -.266E+02 -.153E-02 -.328E-03 -.394E-02 -.345E+02 0.983E+01 -.109E+04 0.559E+02 0.806E+01 0.111E+04 -.214E+02 -.179E+02 -.266E+02 -.873E-03 0.120E-02 -.445E-02 0.122E+01 -.658E+00 -.772E+03 0.159E+02 0.331E+01 0.799E+03 -.172E+02 -.263E+01 -.266E+02 -.153E-02 -.328E-03 -.394E-02 -.345E+02 0.983E+01 -.109E+04 0.559E+02 0.806E+01 0.111E+04 -.214E+02 -.179E+02 -.266E+02 -.873E-03 0.120E-02 -.445E-02 -.427E+02 -.166E+02 -.111E+04 0.757E+02 0.118E+02 0.109E+04 -.330E+02 0.479E+01 0.259E+02 -.401E-02 0.311E-02 -.678E-02 0.410E+01 -.678E+01 -.400E+03 -.272E+01 0.210E+02 0.425E+03 -.139E+01 -.143E+02 -.254E+02 -.767E-04 -.293E-03 -.109E-02 -.427E+02 -.166E+02 -.111E+04 0.757E+02 0.118E+02 0.109E+04 -.330E+02 0.479E+01 0.259E+02 -.401E-02 0.311E-02 -.678E-02 0.410E+01 -.678E+01 -.400E+03 -.272E+01 0.210E+02 0.425E+03 -.139E+01 -.143E+02 -.254E+02 -.767E-04 -.293E-03 -.109E-02 0.122E+02 -.539E+02 -.235E+02 -.143E+02 0.603E+02 0.284E+02 0.209E+01 -.639E+01 -.493E+01 -.329E-04 0.188E-03 0.269E-03 0.198E+01 0.124E+02 0.173E+03 -.182E+00 -.153E+02 -.178E+03 -.179E+01 0.288E+01 0.435E+01 -.382E-03 0.492E-03 0.151E-02 0.122E+02 -.539E+02 -.235E+02 -.143E+02 0.603E+02 0.284E+02 0.209E+01 -.639E+01 -.493E+01 -.329E-04 0.188E-03 0.269E-03 0.198E+01 0.124E+02 0.173E+03 -.182E+00 -.153E+02 -.178E+03 -.179E+01 0.288E+01 0.435E+01 -.382E-03 0.492E-03 0.151E-02 -.488E+02 0.280E+02 -.659E+01 0.549E+02 -.323E+02 0.102E+02 -.611E+01 0.425E+01 -.354E+01 0.209E-03 -.670E-04 0.246E-03 0.420E+02 -.244E+02 0.143E+03 -.475E+02 0.295E+02 -.146E+03 0.542E+01 -.507E+01 0.272E+01 -.896E-04 0.429E-04 0.757E-03 -.488E+02 0.280E+02 -.659E+01 0.549E+02 -.323E+02 0.102E+02 -.611E+01 0.425E+01 -.354E+01 0.209E-03 -.670E-04 0.246E-03 0.420E+02 -.244E+02 0.143E+03 -.475E+02 0.295E+02 -.146E+03 0.542E+01 -.507E+01 0.272E+01 -.896E-04 0.429E-04 0.757E-03 0.566E+02 0.467E+02 0.663E+02 -.625E+02 -.512E+02 -.700E+02 0.588E+01 0.453E+01 0.371E+01 0.486E-04 0.105E-04 0.378E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.622E+01 -.377E+01 -.603E+00 0.407E-03 0.234E-03 0.663E-03 0.566E+02 0.467E+02 0.663E+02 -.625E+02 -.512E+02 -.700E+02 0.588E+01 0.453E+01 0.371E+01 0.486E-04 0.105E-04 0.378E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.622E+01 -.377E+01 -.603E+00 0.407E-03 0.234E-03 0.663E-03 0.251E+02 -.609E+02 0.186E+02 -.279E+02 0.686E+02 -.187E+02 0.274E+01 -.761E+01 0.176E+00 -.514E-04 -.352E-04 0.288E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.305E+02 -.195E+03 -.804E+00 0.568E+01 0.453E+01 0.135E-03 -.507E-03 0.318E-03 0.251E+02 -.609E+02 0.186E+02 -.279E+02 0.686E+02 -.187E+02 0.274E+01 -.761E+01 0.176E+00 -.514E-04 -.352E-04 0.288E-03 -.108E+02 0.249E+02 0.191E+03 0.116E+02 -.305E+02 -.195E+03 -.804E+00 0.568E+01 0.453E+01 0.135E-03 -.507E-03 0.318E-03 -.698E+02 -.156E+02 0.691E+02 0.773E+02 0.164E+02 -.717E+02 -.750E+01 -.827E+00 0.259E+01 -.842E-04 -.819E-04 0.336E-03 -.336E+00 -.338E+01 0.159E+03 -.286E+01 0.394E+01 -.164E+03 0.319E+01 -.550E+00 0.459E+01 -.808E-04 0.650E-04 0.424E-03 -.698E+02 -.156E+02 0.691E+02 0.773E+02 0.164E+02 -.717E+02 -.750E+01 -.827E+00 0.259E+01 -.842E-04 -.819E-04 0.336E-03 -.336E+00 -.338E+01 0.159E+03 -.286E+01 0.394E+01 -.164E+03 0.319E+01 -.550E+00 0.459E+01 -.808E-04 0.650E-04 0.424E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.699E-04 -.181E-03 0.182E-03 -.610E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.427E-03 -.864E-04 0.527E-03 0.284E+02 0.266E+02 0.812E+02 -.305E+02 -.305E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 -.699E-04 -.181E-03 0.182E-03 -.610E+02 -.335E+02 0.113E+03 0.679E+02 0.374E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.427E-03 -.864E-04 0.527E-03 0.217E+01 -.202E+02 -.431E+02 -.328E+01 0.245E+02 0.375E+02 0.112E+01 -.422E+01 0.562E+01 0.148E-04 -.605E-04 -.223E-03 0.185E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.476E+00 0.709E+01 0.275E+01 0.158E-05 -.941E-04 -.743E-03 0.217E+01 -.202E+02 -.431E+02 -.328E+01 0.245E+02 0.375E+02 0.112E+01 -.422E+01 0.562E+01 0.148E-04 -.605E-04 -.223E-03 0.185E+02 0.613E+02 -.145E+03 -.189E+02 -.684E+02 0.142E+03 0.476E+00 0.709E+01 0.275E+01 0.158E-05 -.941E-04 -.743E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.139E+01 -.814E-04 0.158E-03 -.490E-03 -.492E+02 -.200E+02 -.149E+03 0.555E+02 0.224E+02 0.146E+03 -.624E+01 -.243E+01 0.314E+01 0.164E-03 -.101E-03 -.795E-03 -.490E+02 0.145E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.139E+01 -.814E-04 0.158E-03 -.490E-03 -.492E+02 -.200E+02 -.149E+03 0.555E+02 0.224E+02 0.146E+03 -.624E+01 -.243E+01 0.314E+01 0.164E-03 -.101E-03 -.795E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.170E-03 -.102E-03 -.476E-03 0.512E+02 -.172E+02 -.148E+03 -.576E+02 0.195E+02 0.144E+03 0.643E+01 -.227E+01 0.319E+01 0.208E-03 -.993E-06 -.626E-03 0.479E+02 0.154E+02 -.106E+03 -.540E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.170E-03 -.102E-03 -.476E-03 0.512E+02 -.172E+02 -.148E+03 -.576E+02 0.195E+02 0.144E+03 0.643E+01 -.227E+01 0.319E+01 0.208E-03 -.993E-06 -.626E-03 -.287E+01 -.147E+02 -.445E+02 0.398E+01 0.185E+02 0.391E+02 -.113E+01 -.385E+01 0.537E+01 0.235E-05 0.313E-03 -.713E-03 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.170E+00 0.748E+01 0.201E+01 0.274E-04 0.156E-03 -.823E-03 -.287E+01 -.147E+02 -.445E+02 0.398E+01 0.185E+02 0.391E+02 -.113E+01 -.385E+01 0.537E+01 0.235E-05 0.313E-03 -.713E-03 -.141E+02 0.663E+02 -.155E+03 0.142E+02 -.738E+02 0.153E+03 -.170E+00 0.748E+01 0.201E+01 0.274E-04 0.156E-03 -.823E-03 0.453E+02 -.676E+02 -.196E+03 -.500E+02 0.745E+02 0.196E+03 0.475E+01 -.690E+01 -.428E+00 -.473E-03 0.305E-03 -.878E-03 0.391E+02 0.104E+02 -.328E+01 -.457E+02 -.119E+02 -.863E+00 0.668E+01 0.150E+01 0.410E+01 0.927E-04 -.231E-05 -.328E-04 0.453E+02 -.676E+02 -.196E+03 -.500E+02 0.745E+02 0.196E+03 0.475E+01 -.690E+01 -.428E+00 -.473E-03 0.305E-03 -.878E-03 0.391E+02 0.104E+02 -.328E+01 -.457E+02 -.119E+02 -.863E+00 0.668E+01 0.150E+01 0.410E+01 0.927E-04 -.231E-05 -.328E-04 0.188E+02 0.479E+02 -.249E+03 -.207E+02 -.530E+02 0.255E+03 0.191E+01 0.517E+01 -.641E+01 -.127E-03 -.542E-03 -.351E-03 -.334E+02 0.203E+02 -.541E+01 0.397E+02 -.229E+02 0.140E+01 -.632E+01 0.255E+01 0.397E+01 0.267E-04 -.114E-03 -.298E-05 0.188E+02 0.479E+02 -.249E+03 -.207E+02 -.530E+02 0.255E+03 0.191E+01 0.517E+01 -.641E+01 -.127E-03 -.542E-03 -.351E-03 -.334E+02 0.203E+02 -.541E+01 0.397E+02 -.229E+02 0.140E+01 -.632E+01 0.255E+01 0.397E+01 0.267E-04 -.114E-03 -.298E-05 ----------------------------------------------------------------------------------------------- 0.105E+02 0.195E+02 0.160E+03 0.441E-12 0.309E-12 0.515E-11 -.105E+02 -.195E+02 -.160E+03 0.914E-02 -.748E-02 0.105E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12140 -0.17224 15.15663 0.005661 0.015986 -0.003258 3.48383 4.77805 15.15663 0.005661 0.015986 -0.003258 6.86732 9.14426 21.21871 -0.008598 0.020828 0.010425 3.26208 4.19396 21.21871 -0.008598 0.020828 0.010425 3.20086 8.19422 19.00310 -0.007139 0.023304 0.010245 3.94991 1.48677 12.68291 0.001390 -0.009276 -0.052943 6.80610 3.24392 19.00310 -0.007139 0.023304 0.010245 0.34467 6.43706 12.68291 0.001390 -0.009276 -0.052943 0.83570 2.44281 18.80956 0.004287 -0.032407 -0.000714 6.45841 7.35655 12.31169 0.015597 -0.022546 -0.010434 4.44093 7.39310 18.80956 0.004287 -0.032407 -0.000714 2.85317 2.40626 12.31169 0.015597 -0.022546 -0.010434 3.24452 8.71492 20.48771 -0.007086 -0.000639 -0.003286 4.06702 0.30749 11.85736 -0.004182 0.023518 0.035781 6.84975 3.76462 20.48771 -0.007086 -0.000639 -0.003286 0.46178 5.25778 11.85736 -0.004182 0.023518 0.035781 3.13049 9.36521 18.15822 -0.014034 -0.014355 0.011170 3.67158 1.00143 14.15397 0.006674 0.000109 0.022159 6.73572 4.41492 18.15822 -0.014034 -0.014355 0.011170 0.06634 5.95172 14.15397 0.006674 0.000109 0.022159 2.02514 7.30002 18.88903 0.023666 0.013631 -0.009910 5.24332 2.26852 12.76443 -0.027028 0.000706 0.004256 5.63037 2.34973 18.88903 0.023666 0.013631 -0.009910 1.63808 7.21881 12.76443 -0.027028 0.000706 0.004256 1.19748 0.62931 16.57919 -0.019309 0.031209 0.010766 5.53533 8.73498 14.20513 -0.015864 0.026035 0.050669 4.80272 5.57961 16.57919 -0.019309 0.031209 0.010766 1.93010 3.78468 14.20513 -0.015864 0.026035 0.050669 1.91437 5.05309 16.64987 -0.001345 -0.052141 -0.020683 4.96174 4.64512 13.85294 -0.008899 -0.059366 -0.023827 5.51961 0.10279 16.64987 -0.001345 -0.052141 -0.020683 1.35650 9.59542 13.85294 -0.008899 -0.059366 -0.023827 0.61960 7.73947 15.90118 0.005447 0.026247 0.011753 6.77672 1.87292 14.72462 0.027734 -0.012159 0.053322 4.22484 2.78918 15.90118 0.005447 0.026247 0.011753 3.17149 6.82321 14.72462 0.027734 -0.012159 0.053322 1.20222 0.58743 20.67912 0.018177 0.010801 -0.030601 1.15814 7.85486 21.97034 0.021016 0.001303 -0.014529 4.80745 5.53772 20.67912 0.018177 0.010801 -0.030601 4.76337 2.90457 21.97034 0.021016 0.001303 -0.014529 1.68380 5.50294 20.69871 -0.003479 0.013680 -0.002213 1.76164 2.93414 21.97887 -0.032793 -0.009707 -0.018763 5.28903 0.55265 20.69871 -0.003479 0.013680 -0.002213 5.36687 7.88443 21.97887 -0.032793 -0.009707 -0.018763 3.25240 5.19354 23.11782 -0.005869 -0.003719 -0.000098 3.25550 3.39527 19.38432 -0.007222 0.004947 0.005210 6.85764 0.24325 23.11782 -0.005869 -0.003719 -0.000098 6.86074 8.34557 19.38432 -0.007222 0.004947 0.005210 0.96575 1.36595 17.17219 0.000529 -0.009295 -0.013481 5.88374 8.18871 13.38266 0.015845 -0.028071 -0.039300 4.57099 6.31624 17.17219 0.000529 -0.009295 -0.013481 2.27851 3.23842 13.38266 0.015845 -0.028071 -0.039300 1.91711 0.13697 17.01975 0.018600 -0.023410 0.016008 4.86426 9.37192 13.85810 0.004014 -0.003020 -0.023845 5.52235 5.08726 17.01975 0.018600 -0.023410 0.016008 1.25902 4.42163 13.85810 0.004014 -0.003020 -0.023845 1.20918 4.53611 16.21230 0.012784 0.012511 0.002537 5.82141 5.14957 13.92937 0.002356 -0.007656 -0.007488 4.81441 9.48640 16.21230 0.012784 0.012511 0.002537 2.21618 0.19927 13.92937 0.002356 -0.007656 -0.007488 1.56664 5.97260 16.61721 -0.008974 0.042786 -0.000159 5.08726 3.85986 13.24330 0.008227 0.048394 0.036697 5.17187 1.02230 16.61721 -0.008974 0.042786 -0.000159 1.48203 8.81015 13.24330 0.008227 0.048394 0.036697 1.54618 7.83782 15.57767 -0.015416 -0.000134 -0.002078 6.18347 1.98691 13.87296 -0.018013 0.003567 -0.038232 5.15142 2.88753 15.57767 -0.015416 -0.000134 -0.002078 2.57823 6.93720 13.87296 -0.018013 0.003567 -0.038232 0.27245 7.03976 15.20687 -0.001713 -0.007265 -0.002435 0.40777 2.33538 14.51225 0.004778 0.003982 -0.004227 3.87769 2.08946 15.20687 -0.001713 -0.007265 -0.002435 4.01300 7.28568 14.51225 0.004778 0.003982 -0.004227 1.05165 1.18271 19.87860 0.003449 -0.014910 0.021472 1.10427 6.93349 21.59950 0.008535 0.001407 -0.000931 4.65688 6.13300 19.87860 0.003449 -0.014910 0.021472 4.70951 1.98320 21.59950 0.008535 0.001407 -0.000931 2.01951 0.05212 20.48174 -0.012141 0.004251 0.000877 1.99886 8.17360 21.53185 -0.014387 -0.005920 0.019022 5.62475 5.00242 20.48174 -0.012141 0.004251 0.000877 5.60409 3.22331 21.53185 -0.014387 -0.005920 0.019022 0.87197 4.95786 20.49902 0.002282 -0.002212 -0.009369 0.91312 3.22544 21.54475 0.035549 -0.012566 0.015354 4.47721 0.00757 20.49902 0.002282 -0.002212 -0.009369 4.51835 8.17574 21.54475 0.035549 -0.012566 0.015354 1.84701 6.09087 19.88370 -0.002119 -0.011273 -0.004440 1.77890 1.98042 21.70748 -0.009280 0.022650 0.015094 5.45225 1.14057 19.88370 -0.002119 -0.011273 -0.004440 5.38413 6.93072 21.70748 -0.009280 0.022650 0.015094 2.68509 5.98308 23.18593 -0.006251 0.009442 -0.003511 2.43561 3.20233 18.87298 0.009016 -0.003718 -0.007252 6.29032 1.03279 23.18593 -0.006251 0.009442 -0.003511 6.04084 8.15262 18.87298 0.009016 -0.003718 -0.007252 -0.59480 -0.33527 23.86145 -0.005977 -0.006919 0.001791 0.43735 8.02178 18.88346 0.001506 -0.008610 -0.006599 3.01043 4.61503 23.86145 -0.005977 -0.006919 0.001791 4.04258 3.07149 18.88346 0.001506 -0.008610 -0.006599 ----------------------------------------------------------------------------------- total drift: -0.007272 0.006495 -0.004442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8299410496 eV energy without entropy= -504.8299410496 energy(sigma->0) = -504.82994105 d Force = 0.5937139E-05[-0.904E-04, 0.102E-03] d Energy = 0.3553709E-04-0.296E-04 d Force =-0.7218795E+01[-0.722E+01,-0.722E+01] d Ewald =-0.7218795E+01-0.783E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8747437E-03 (-0.5762911E-01) number of electron 319.9999993 magnetization augmentation part 24.2871506 magnetization free energy = -0.499468257678E+03 energy without entropy= -0.499468257678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1140442E-02 (-0.1214326E-02) number of electron 319.9999993 magnetization augmentation part 24.2863033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.499469398119E+03 energy without entropy= -0.499469398119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4667713E-04 (-0.2350608E-04) number of electron 319.9999993 magnetization augmentation part 24.2869735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 0.9334 2.1565 free energy = -0.499469351442E+03 energy without entropy= -0.499469351442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1064400E-06 (-0.2553043E-04) number of electron 319.9999993 magnetization augmentation part 24.2873115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.2664 0.8883 0.8883 free energy = -0.499469351549E+03 energy without entropy= -0.499469351549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 434( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1398505E-05 (-0.5204739E-05) number of electron 319.9999993 magnetization augmentation part 24.2873115 magnetization free energy = -0.499469350150E+03 energy without entropy= -0.499469350150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6756 2 -41.6756 3 -44.6637 4 -44.6637 5-100.1263 6 -96.1216 7-100.1263 8 -96.1216 9 -79.8904 10 -75.7802 11 -79.8904 12 -75.7802 13 -80.2279 14 -75.4057 15 -80.2279 16 -75.4057 17 -79.4655 18 -76.2321 19 -79.4655 20 -76.2321 21 -79.8131 22 -76.0291 23 -79.8131 24 -76.0291 25 -78.5744 26 -77.1795 27 -78.5744 28 -77.1795 29 -78.5565 30 -76.6812 31 -78.5565 32 -76.6812 33 -77.5781 34 -77.3552 35 -77.5781 36 -77.3552 37 -80.8102 38 -80.7517 39 -80.8102 40 -80.7517 41 -80.7570 42 -80.6333 43 -80.7570 44 -80.6333 45 -81.6118 46 -79.9386 47 -81.6118 48 -79.9386 49 -42.5328 50 -39.4283 51 -42.5328 52 -39.4283 53 -42.3280 54 -40.6902 55 -42.3280 56 -40.6902 57 -42.3563 58 -39.9273 59 -42.3563 60 -39.9273 61 -42.1258 62 -39.8181 63 -42.1258 64 -39.8181 65 -41.4230 66 -39.7279 67 -41.4230 68 -39.7279 69 -40.0286 70 -41.0975 71 -40.0286 72 -41.0975 73 -43.7792 74 -44.2193 75 -43.7792 76 -44.2193 77 -44.1756 78 -44.1238 79 -44.1756 80 -44.1238 81 -44.1181 82 -44.1087 83 -44.1181 84 -44.1087 85 -43.5478 86 -44.1161 87 -43.5478 88 -44.1161 89 -45.4149 90 -43.3414 91 -45.4149 92 -43.3414 93 -45.4409 94 -43.2744 95 -45.4409 96 -43.2744 E-fermi : -1.7336 XC(G=0): -4.2236 alpha+bet : -3.1374 Fermi energy: -1.7335699808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5782 2.00000 2 -28.5601 2.00000 3 -26.3177 2.00000 4 -26.3058 2.00000 5 -25.7614 2.00000 6 -25.6639 2.00000 7 -25.5712 2.00000 8 -25.4886 2.00000 9 -25.4678 2.00000 10 -25.2316 2.00000 11 -25.1193 2.00000 12 -25.0687 2.00000 13 -24.6663 2.00000 14 -24.6597 2.00000 15 -24.5426 2.00000 16 -24.5206 2.00000 17 -24.4384 2.00000 18 -24.4170 2.00000 19 -24.3841 2.00000 20 -24.3704 2.00000 21 -24.1840 2.00000 22 -24.0848 2.00000 23 -23.3688 2.00000 24 -23.3414 2.00000 25 -23.2616 2.00000 26 -23.2568 2.00000 27 -22.2174 2.00000 28 -22.2170 2.00000 29 -21.8866 2.00000 30 -21.8825 2.00000 31 -21.7300 2.00000 32 -21.6500 2.00000 33 -21.3540 2.00000 34 -21.2425 2.00000 35 -20.4760 2.00000 36 -20.4060 2.00000 37 -20.3771 2.00000 38 -20.3452 2.00000 39 -20.1914 2.00000 40 -20.1241 2.00000 41 -14.8775 2.00000 42 -14.4938 2.00000 43 -14.1476 2.00000 44 -14.1203 2.00000 45 -13.8988 2.00000 46 -13.7810 2.00000 47 -13.5253 2.00000 48 -13.1894 2.00000 49 -12.9910 2.00000 50 -12.8759 2.00000 51 -12.8753 2.00000 52 -12.8720 2.00000 53 -12.6537 2.00000 54 -12.6209 2.00000 55 -12.0685 2.00000 56 -11.8892 2.00000 57 -11.8414 2.00000 58 -11.6999 2.00000 59 -11.6558 2.00000 60 -11.3260 2.00000 61 -11.2921 2.00000 62 -11.2592 2.00000 63 -11.1194 2.00000 64 -10.9858 2.00000 65 -10.8645 2.00000 66 -10.7817 2.00000 67 -10.7715 2.00000 68 -10.7168 2.00000 69 -10.6144 2.00000 70 -10.5446 2.00000 71 -10.4197 2.00000 72 -10.3213 2.00000 73 -10.2271 2.00000 74 -10.1091 2.00000 75 -10.0624 2.00000 76 -10.0619 2.00000 77 -10.0463 2.00000 78 -9.8020 2.00000 79 -9.7821 2.00000 80 -9.7599 2.00000 81 -9.7542 2.00000 82 -9.6730 2.00000 83 -9.6506 2.00000 84 -9.5270 2.00000 85 -9.2081 2.00000 86 -8.9112 2.00000 87 -8.8061 2.00000 88 -8.7003 2.00000 89 -8.5594 2.00000 90 -8.5211 2.00000 91 -8.4914 2.00000 92 -8.3950 2.00000 93 -8.3861 2.00000 94 -8.3274 2.00000 95 -8.2654 2.00000 96 -8.2605 2.00000 97 -8.1535 2.00000 98 -8.1131 2.00000 99 -8.0277 2.00000 100 -8.0054 2.00000 101 -7.9609 2.00000 102 -7.9493 2.00000 103 -7.9356 2.00000 104 -7.9328 2.00000 105 -7.8782 2.00000 106 -7.8632 2.00000 107 -7.7931 2.00000 108 -7.7882 2.00000 109 -7.7605 2.00000 110 -7.5825 2.00000 111 -7.5797 2.00000 112 -7.5457 2.00000 113 -7.5231 2.00000 114 -7.3666 2.00000 115 -7.2275 2.00000 116 -7.0036 2.00000 117 -6.8732 2.00000 118 -6.8357 2.00000 119 -6.8341 2.00000 120 -6.7979 2.00000 121 -6.7450 2.00000 122 -6.7116 2.00000 123 -6.5646 2.00000 124 -6.5603 2.00000 125 -6.3925 2.00000 126 -6.3782 2.00000 127 -6.2915 2.00000 128 -6.2835 2.00000 129 -6.2337 2.00000 130 -6.1289 2.00000 131 -6.0897 2.00000 132 -6.0296 2.00000 133 -5.4463 2.00000 134 -5.4087 2.00000 135 -5.3889 2.00000 136 -5.2825 2.00000 137 -5.1282 2.00000 138 -5.0627 2.00000 139 -4.9340 2.00000 140 -4.8085 2.00000 141 -4.5848 2.00000 142 -4.5595 2.00000 143 -4.5120 2.00000 144 -4.3454 2.00000 145 -4.3358 2.00000 146 -4.2492 2.00000 147 -4.0042 2.00000 148 -3.9811 2.00000 149 -3.8939 2.00000 150 -3.8784 2.00000 151 -3.7848 2.00000 152 -3.7674 2.00000 153 -3.5925 2.00000 154 -3.4832 2.00000 155 -2.5370 2.00000 156 -2.4852 2.00000 157 -2.3325 2.00000 158 -2.2280 2.00000 159 -2.0374 2.00000 160 -2.0167 2.00000 161 -1.4447 0.00000 162 -0.1899 0.00000 163 0.0387 0.00000 164 0.4577 0.00000 165 1.0301 0.00000 166 1.2712 0.00000 167 1.6543 0.00000 168 1.8470 0.00000 169 1.9488 0.00000 170 1.9868 0.00000 171 2.0550 0.00000 172 2.3297 0.00000 173 2.4515 0.00000 174 2.4526 0.00000 175 2.6358 0.00000 176 2.7703 0.00000 177 2.8962 0.00000 178 2.8965 0.00000 179 2.9413 0.00000 180 2.9851 0.00000 181 3.0170 0.00000 182 3.1858 0.00000 183 3.2533 0.00000 184 3.3162 0.00000 185 3.4374 0.00000 186 3.4576 0.00000 187 3.5406 0.00000 188 3.6992 0.00000 189 3.7545 0.00000 190 3.7732 0.00000 191 3.8491 0.00000 192 3.9527 0.00000 193 4.0998 0.00000 194 4.1196 0.00000 195 4.1660 0.00000 196 4.2006 0.00000 197 4.2534 0.00000 198 4.4553 0.00000 199 4.4765 0.00000 200 4.5514 0.00000 201 4.7495 0.00000 202 5.0596 0.00000 203 5.0607 0.00000 204 5.0705 0.00000 205 5.1426 0.00000 206 5.1997 0.00000 207 5.2024 0.00000 208 5.3029 0.00000 209 5.3241 0.00000 210 5.3739 0.00000 211 5.4375 0.00000 212 5.4811 0.00000 213 5.5159 0.00000 214 5.5506 0.00000 215 5.6165 0.00000 216 5.6580 0.00000 217 5.7123 0.00000 218 5.7701 0.00000 219 5.7902 0.00000 220 5.8123 0.00000 221 5.8281 0.00000 222 5.9291 0.00000 223 5.9918 0.00000 224 6.0279 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5715 2.00000 2 -28.5625 2.00000 3 -26.3141 2.00000 4 -26.3081 2.00000 5 -25.7434 2.00000 6 -25.6974 2.00000 7 -25.5465 2.00000 8 -25.5072 2.00000 9 -25.4192 2.00000 10 -25.3024 2.00000 11 -25.1110 2.00000 12 -25.0867 2.00000 13 -24.7196 2.00000 14 -24.7083 2.00000 15 -24.5363 2.00000 16 -24.5253 2.00000 17 -24.4904 2.00000 18 -24.4755 2.00000 19 -24.2634 2.00000 20 -24.2345 2.00000 21 -24.1642 2.00000 22 -24.0908 2.00000 23 -23.3645 2.00000 24 -23.3510 2.00000 25 -23.2588 2.00000 26 -23.2567 2.00000 27 -22.2139 2.00000 28 -22.2132 2.00000 29 -21.9247 2.00000 30 -21.9226 2.00000 31 -21.6785 2.00000 32 -21.6396 2.00000 33 -21.3171 2.00000 34 -21.2639 2.00000 35 -20.4565 2.00000 36 -20.4172 2.00000 37 -20.3790 2.00000 38 -20.3673 2.00000 39 -20.1705 2.00000 40 -20.1368 2.00000 41 -14.8500 2.00000 42 -14.6776 2.00000 43 -14.1413 2.00000 44 -14.1266 2.00000 45 -13.9045 2.00000 46 -13.8316 2.00000 47 -13.3862 2.00000 48 -13.3052 2.00000 49 -13.1292 2.00000 50 -13.0875 2.00000 51 -12.8283 2.00000 52 -12.8085 2.00000 53 -12.6131 2.00000 54 -12.5524 2.00000 55 -11.9990 2.00000 56 -11.9688 2.00000 57 -11.6419 2.00000 58 -11.5613 2.00000 59 -11.5515 2.00000 60 -11.3132 2.00000 61 -11.2810 2.00000 62 -11.2650 2.00000 63 -11.0577 2.00000 64 -10.9771 2.00000 65 -10.8752 2.00000 66 -10.8483 2.00000 67 -10.8012 2.00000 68 -10.6830 2.00000 69 -10.5759 2.00000 70 -10.5197 2.00000 71 -10.3305 2.00000 72 -10.2790 2.00000 73 -10.1482 2.00000 74 -10.1257 2.00000 75 -10.0935 2.00000 76 -10.0653 2.00000 77 -10.0424 2.00000 78 -10.0054 2.00000 79 -9.7707 2.00000 80 -9.7618 2.00000 81 -9.7391 2.00000 82 -9.6368 2.00000 83 -9.5892 2.00000 84 -9.4898 2.00000 85 -9.1741 2.00000 86 -8.9436 2.00000 87 -8.8547 2.00000 88 -8.7365 2.00000 89 -8.6153 2.00000 90 -8.5797 2.00000 91 -8.3916 2.00000 92 -8.3832 2.00000 93 -8.3392 2.00000 94 -8.3295 2.00000 95 -8.2574 2.00000 96 -8.2221 2.00000 97 -8.1720 2.00000 98 -8.1391 2.00000 99 -8.1007 2.00000 100 -8.0663 2.00000 101 -8.0542 2.00000 102 -8.0126 2.00000 103 -7.9901 2.00000 104 -7.8844 2.00000 105 -7.8733 2.00000 106 -7.8215 2.00000 107 -7.8001 2.00000 108 -7.7345 2.00000 109 -7.6903 2.00000 110 -7.6078 2.00000 111 -7.5670 2.00000 112 -7.5664 2.00000 113 -7.5218 2.00000 114 -7.5214 2.00000 115 -7.1539 2.00000 116 -7.0912 2.00000 117 -6.8752 2.00000 118 -6.8703 2.00000 119 -6.8067 2.00000 120 -6.7605 2.00000 121 -6.7534 2.00000 122 -6.7227 2.00000 123 -6.4814 2.00000 124 -6.4760 2.00000 125 -6.4066 2.00000 126 -6.3848 2.00000 127 -6.3392 2.00000 128 -6.2578 2.00000 129 -6.2314 2.00000 130 -6.2170 2.00000 131 -6.1425 2.00000 132 -6.1202 2.00000 133 -5.4816 2.00000 134 -5.4551 2.00000 135 -5.3627 2.00000 136 -5.2892 2.00000 137 -5.0940 2.00000 138 -5.0591 2.00000 139 -4.9011 2.00000 140 -4.8527 2.00000 141 -4.5810 2.00000 142 -4.5713 2.00000 143 -4.4468 2.00000 144 -4.3754 2.00000 145 -4.3444 2.00000 146 -4.3185 2.00000 147 -4.0200 2.00000 148 -4.0147 2.00000 149 -3.8723 2.00000 150 -3.8478 2.00000 151 -3.7876 2.00000 152 -3.7875 2.00000 153 -3.5559 2.00000 154 -3.5008 2.00000 155 -2.5112 2.00000 156 -2.4870 2.00000 157 -2.3037 2.00000 158 -2.2520 2.00000 159 -2.0387 2.00000 160 -2.0287 2.00000 161 -1.0844 0.00000 162 -0.3582 0.00000 163 0.3763 0.00000 164 0.5949 0.00000 165 0.7372 0.00000 166 1.2821 0.00000 167 1.4592 0.00000 168 1.7038 0.00000 169 1.8733 0.00000 170 1.9270 0.00000 171 2.1782 0.00000 172 2.3451 0.00000 173 2.4590 0.00000 174 2.5043 0.00000 175 2.5750 0.00000 176 2.7044 0.00000 177 2.8656 0.00000 178 2.8791 0.00000 179 3.0293 0.00000 180 3.0740 0.00000 181 3.1023 0.00000 182 3.1613 0.00000 183 3.3178 0.00000 184 3.3568 0.00000 185 3.4138 0.00000 186 3.4766 0.00000 187 3.5219 0.00000 188 3.5535 0.00000 189 3.7736 0.00000 190 3.8636 0.00000 191 3.9681 0.00000 192 3.9812 0.00000 193 4.2308 0.00000 194 4.2737 0.00000 195 4.3408 0.00000 196 4.3687 0.00000 197 4.3704 0.00000 198 4.4935 0.00000 199 4.6154 0.00000 200 4.6373 0.00000 201 4.7483 0.00000 202 4.7783 0.00000 203 4.8805 0.00000 204 5.0088 0.00000 205 5.0456 0.00000 206 5.0988 0.00000 207 5.1296 0.00000 208 5.2517 0.00000 209 5.2563 0.00000 210 5.3484 0.00000 211 5.4042 0.00000 212 5.4098 0.00000 213 5.5764 0.00000 214 5.5771 0.00000 215 5.6606 0.00000 216 5.6938 0.00000 217 5.7331 0.00000 218 5.7536 0.00000 219 5.8084 0.00000 220 5.8224 0.00000 221 5.8751 0.00000 222 5.8946 0.00000 223 6.0089 0.00000 224 6.0395 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5692 2.00000 2 -28.5692 2.00000 3 -26.3116 2.00000 4 -26.3116 2.00000 5 -25.7080 2.00000 6 -25.7080 2.00000 7 -25.5872 2.00000 8 -25.5872 2.00000 9 -25.2672 2.00000 10 -25.2672 2.00000 11 -25.1292 2.00000 12 -25.1292 2.00000 13 -24.6615 2.00000 14 -24.6615 2.00000 15 -24.5317 2.00000 16 -24.5317 2.00000 17 -24.4271 2.00000 18 -24.4271 2.00000 19 -24.3776 2.00000 20 -24.3776 2.00000 21 -24.1304 2.00000 22 -24.1304 2.00000 23 -23.3557 2.00000 24 -23.3557 2.00000 25 -23.2591 2.00000 26 -23.2591 2.00000 27 -22.2173 2.00000 28 -22.2173 2.00000 29 -21.8857 2.00000 30 -21.8857 2.00000 31 -21.6887 2.00000 32 -21.6887 2.00000 33 -21.3020 2.00000 34 -21.3020 2.00000 35 -20.4379 2.00000 36 -20.4379 2.00000 37 -20.3590 2.00000 38 -20.3590 2.00000 39 -20.1591 2.00000 40 -20.1591 2.00000 41 -14.7358 2.00000 42 -14.7358 2.00000 43 -14.1315 2.00000 44 -14.1315 2.00000 45 -13.6727 2.00000 46 -13.6727 2.00000 47 -13.4954 2.00000 48 -13.4954 2.00000 49 -12.9478 2.00000 50 -12.9478 2.00000 51 -12.8487 2.00000 52 -12.8487 2.00000 53 -12.6815 2.00000 54 -12.6815 2.00000 55 -11.9394 2.00000 56 -11.9394 2.00000 57 -11.7162 2.00000 58 -11.7162 2.00000 59 -11.5259 2.00000 60 -11.5259 2.00000 61 -11.2898 2.00000 62 -11.2898 2.00000 63 -11.0210 2.00000 64 -11.0210 2.00000 65 -10.8519 2.00000 66 -10.8519 2.00000 67 -10.7909 2.00000 68 -10.7909 2.00000 69 -10.5788 2.00000 70 -10.5788 2.00000 71 -10.3613 2.00000 72 -10.3613 2.00000 73 -10.1378 2.00000 74 -10.1378 2.00000 75 -10.0846 2.00000 76 -10.0846 2.00000 77 -9.8720 2.00000 78 -9.8720 2.00000 79 -9.7801 2.00000 80 -9.7801 2.00000 81 -9.7136 2.00000 82 -9.7136 2.00000 83 -9.6176 2.00000 84 -9.6176 2.00000 85 -9.0358 2.00000 86 -9.0358 2.00000 87 -8.7337 2.00000 88 -8.7337 2.00000 89 -8.5393 2.00000 90 -8.5393 2.00000 91 -8.4842 2.00000 92 -8.4842 2.00000 93 -8.3381 2.00000 94 -8.3381 2.00000 95 -8.2241 2.00000 96 -8.2241 2.00000 97 -8.1686 2.00000 98 -8.1686 2.00000 99 -8.0524 2.00000 100 -8.0524 2.00000 101 -8.0107 2.00000 102 -8.0107 2.00000 103 -7.8892 2.00000 104 -7.8892 2.00000 105 -7.8093 2.00000 106 -7.8093 2.00000 107 -7.7681 2.00000 108 -7.7681 2.00000 109 -7.6515 2.00000 110 -7.6515 2.00000 111 -7.5468 2.00000 112 -7.5468 2.00000 113 -7.5206 2.00000 114 -7.5206 2.00000 115 -7.1588 2.00000 116 -7.1588 2.00000 117 -6.9169 2.00000 118 -6.9169 2.00000 119 -6.7748 2.00000 120 -6.7748 2.00000 121 -6.7409 2.00000 122 -6.7409 2.00000 123 -6.4974 2.00000 124 -6.4974 2.00000 125 -6.3629 2.00000 126 -6.3629 2.00000 127 -6.2647 2.00000 128 -6.2647 2.00000 129 -6.2280 2.00000 130 -6.2280 2.00000 131 -6.0656 2.00000 132 -6.0656 2.00000 133 -5.4059 2.00000 134 -5.4059 2.00000 135 -5.3355 2.00000 136 -5.3355 2.00000 137 -5.1033 2.00000 138 -5.1033 2.00000 139 -4.8630 2.00000 140 -4.8630 2.00000 141 -4.5598 2.00000 142 -4.5598 2.00000 143 -4.4015 2.00000 144 -4.4015 2.00000 145 -4.3437 2.00000 146 -4.3437 2.00000 147 -4.0075 2.00000 148 -4.0075 2.00000 149 -3.8542 2.00000 150 -3.8542 2.00000 151 -3.8068 2.00000 152 -3.8068 2.00000 153 -3.5323 2.00000 154 -3.5323 2.00000 155 -2.5038 2.00000 156 -2.5038 2.00000 157 -2.2800 2.00000 158 -2.2800 2.00000 159 -2.0317 2.00000 160 -2.0317 2.00000 161 -1.0033 0.00000 162 -1.0033 0.00000 163 0.4327 0.00000 164 0.4327 0.00000 165 1.2825 0.00000 166 1.2825 0.00000 167 1.5973 0.00000 168 1.5973 0.00000 169 1.9901 0.00000 170 1.9901 0.00000 171 2.2121 0.00000 172 2.2121 0.00000 173 2.5247 0.00000 174 2.5247 0.00000 175 2.6537 0.00000 176 2.6537 0.00000 177 2.8875 0.00000 178 2.8875 0.00000 179 2.9677 0.00000 180 2.9677 0.00000 181 3.0910 0.00000 182 3.0910 0.00000 183 3.2100 0.00000 184 3.2100 0.00000 185 3.4814 0.00000 186 3.4814 0.00000 187 3.5643 0.00000 188 3.5643 0.00000 189 3.6778 0.00000 190 3.6778 0.00000 191 3.8879 0.00000 192 3.8879 0.00000 193 4.2711 0.00000 194 4.2711 0.00000 195 4.3653 0.00000 196 4.3653 0.00000 197 4.4780 0.00000 198 4.4780 0.00000 199 4.6080 0.00000 200 4.6080 0.00000 201 4.8354 0.00000 202 4.8354 0.00000 203 4.9137 0.00000 204 4.9137 0.00000 205 5.0032 0.00000 206 5.0032 0.00000 207 5.2189 0.00000 208 5.2189 0.00000 209 5.2793 0.00000 210 5.2793 0.00000 211 5.4556 0.00000 212 5.4556 0.00000 213 5.5044 0.00000 214 5.5044 0.00000 215 5.5988 0.00000 216 5.5988 0.00000 217 5.7445 0.00000 218 5.7445 0.00000 219 5.8884 0.00000 220 5.8884 0.00000 221 5.9322 0.00000 222 5.9322 0.00000 223 6.0343 0.00000 224 6.0343 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5670 2.00000 2 -28.5670 2.00000 3 -26.3121 2.00000 4 -26.3098 2.00000 5 -25.7027 2.00000 6 -25.6880 2.00000 7 -25.6137 2.00000 8 -25.6008 2.00000 9 -25.2594 2.00000 10 -25.2469 2.00000 11 -25.1490 2.00000 12 -25.1480 2.00000 13 -24.7270 2.00000 14 -24.7198 2.00000 15 -24.5318 2.00000 16 -24.5298 2.00000 17 -24.4880 2.00000 18 -24.4724 2.00000 19 -24.2504 2.00000 20 -24.2498 2.00000 21 -24.1232 2.00000 22 -24.1216 2.00000 23 -23.3635 2.00000 24 -23.3513 2.00000 25 -23.2583 2.00000 26 -23.2581 2.00000 27 -22.2146 2.00000 28 -22.2127 2.00000 29 -21.9334 2.00000 30 -21.9191 2.00000 31 -21.6700 2.00000 32 -21.6367 2.00000 33 -21.3200 2.00000 34 -21.2668 2.00000 35 -20.4594 2.00000 36 -20.4166 2.00000 37 -20.3776 2.00000 38 -20.3671 2.00000 39 -20.1761 2.00000 40 -20.1308 2.00000 41 -14.7935 2.00000 42 -14.7699 2.00000 43 -14.1378 2.00000 44 -14.1257 2.00000 45 -13.7833 2.00000 46 -13.7726 2.00000 47 -13.4491 2.00000 48 -13.4232 2.00000 49 -13.1314 2.00000 50 -13.0972 2.00000 51 -12.8474 2.00000 52 -12.8120 2.00000 53 -12.5895 2.00000 54 -12.5816 2.00000 55 -11.8983 2.00000 56 -11.8145 2.00000 57 -11.7265 2.00000 58 -11.7017 2.00000 59 -11.4984 2.00000 60 -11.3440 2.00000 61 -11.3304 2.00000 62 -11.1833 2.00000 63 -11.0456 2.00000 64 -10.9807 2.00000 65 -10.8913 2.00000 66 -10.8617 2.00000 67 -10.8178 2.00000 68 -10.7060 2.00000 69 -10.6254 2.00000 70 -10.4363 2.00000 71 -10.3145 2.00000 72 -10.2487 2.00000 73 -10.1365 2.00000 74 -10.1323 2.00000 75 -10.0889 2.00000 76 -10.0478 2.00000 77 -10.0466 2.00000 78 -9.9974 2.00000 79 -9.7388 2.00000 80 -9.7362 2.00000 81 -9.7208 2.00000 82 -9.7127 2.00000 83 -9.5727 2.00000 84 -9.5651 2.00000 85 -9.1247 2.00000 86 -9.0731 2.00000 87 -8.7795 2.00000 88 -8.7767 2.00000 89 -8.6578 2.00000 90 -8.5921 2.00000 91 -8.3958 2.00000 92 -8.3641 2.00000 93 -8.3330 2.00000 94 -8.3161 2.00000 95 -8.2470 2.00000 96 -8.2203 2.00000 97 -8.1658 2.00000 98 -8.1602 2.00000 99 -8.1420 2.00000 100 -8.1041 2.00000 101 -8.0306 2.00000 102 -8.0147 2.00000 103 -7.9175 2.00000 104 -7.8895 2.00000 105 -7.8121 2.00000 106 -7.8092 2.00000 107 -7.7130 2.00000 108 -7.6951 2.00000 109 -7.6828 2.00000 110 -7.6240 2.00000 111 -7.6115 2.00000 112 -7.5446 2.00000 113 -7.5258 2.00000 114 -7.4843 2.00000 115 -7.2500 2.00000 116 -7.0940 2.00000 117 -7.0284 2.00000 118 -6.8153 2.00000 119 -6.8102 2.00000 120 -6.7621 2.00000 121 -6.7532 2.00000 122 -6.6910 2.00000 123 -6.5217 2.00000 124 -6.4324 2.00000 125 -6.4169 2.00000 126 -6.3461 2.00000 127 -6.3441 2.00000 128 -6.2755 2.00000 129 -6.2321 2.00000 130 -6.2315 2.00000 131 -6.1281 2.00000 132 -6.1253 2.00000 133 -5.5103 2.00000 134 -5.4208 2.00000 135 -5.3490 2.00000 136 -5.2731 2.00000 137 -5.0862 2.00000 138 -5.0582 2.00000 139 -4.9171 2.00000 140 -4.8720 2.00000 141 -4.6002 2.00000 142 -4.5100 2.00000 143 -4.4773 2.00000 144 -4.4006 2.00000 145 -4.3259 2.00000 146 -4.3171 2.00000 147 -4.0133 2.00000 148 -4.0085 2.00000 149 -3.8985 2.00000 150 -3.8316 2.00000 151 -3.7998 2.00000 152 -3.7949 2.00000 153 -3.5393 2.00000 154 -3.5024 2.00000 155 -2.5194 2.00000 156 -2.4860 2.00000 157 -2.3169 2.00000 158 -2.2344 2.00000 159 -2.0436 2.00000 160 -2.0197 2.00000 161 -0.7649 0.00000 162 -0.7017 0.00000 163 0.3189 0.00000 164 0.3271 0.00000 165 1.0519 0.00000 166 1.0562 0.00000 167 1.5492 0.00000 168 1.7291 0.00000 169 2.0548 0.00000 170 2.1031 0.00000 171 2.2623 0.00000 172 2.3463 0.00000 173 2.4201 0.00000 174 2.5516 0.00000 175 2.7012 0.00000 176 2.7256 0.00000 177 2.8010 0.00000 178 2.9125 0.00000 179 3.0506 0.00000 180 3.1108 0.00000 181 3.1152 0.00000 182 3.1554 0.00000 183 3.2649 0.00000 184 3.2969 0.00000 185 3.3559 0.00000 186 3.4675 0.00000 187 3.5277 0.00000 188 3.5707 0.00000 189 3.6583 0.00000 190 3.6996 0.00000 191 3.9424 0.00000 192 3.9665 0.00000 193 4.1486 0.00000 194 4.1581 0.00000 195 4.2951 0.00000 196 4.4022 0.00000 197 4.5241 0.00000 198 4.5336 0.00000 199 4.6578 0.00000 200 4.6780 0.00000 201 4.7826 0.00000 202 4.8227 0.00000 203 4.8614 0.00000 204 4.9436 0.00000 205 4.9452 0.00000 206 4.9926 0.00000 207 5.0869 0.00000 208 5.1706 0.00000 209 5.1905 0.00000 210 5.3266 0.00000 211 5.4176 0.00000 212 5.4642 0.00000 213 5.5641 0.00000 214 5.5899 0.00000 215 5.6188 0.00000 216 5.6342 0.00000 217 5.6602 0.00000 218 5.7168 0.00000 219 5.7667 0.00000 220 5.8389 0.00000 221 5.8462 0.00000 222 5.9061 0.00000 223 5.9204 0.00000 224 5.9665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.023 -0.002 0.005 -0.004 0.007 0.016 -0.011 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.005 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.023 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.005 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.011 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288882 Edisp (eV): -5.36140 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79804.36788 80235.17380-86770.92266 -377.33216 361.79718 333.59845 Hartree 84578.42547 84908.67354-78980.12478 -205.40188 172.14020 200.11959 E(xc) -1470.85748 -1470.19803 -1473.71647 -0.87638 1.00576 0.89789 Local ************************161387.34421 552.02443 -494.98895 -507.69149 n-local -843.24879 -834.81020 -857.41815 -2.30535 0.42504 0.83777 augment 207.56978 208.35495 219.85145 1.95295 -2.55227 -1.55845 Kinetic 6076.51181 6073.55691 6265.61299 32.10359 -37.49377 -26.50531 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81254 -6.67950 -5.93551 0.12402 -0.07826 -0.01615 ------------------------------------------------------------------------------------- Total 3.72194 0.65937 -2.57026 0.28923 0.25494 -0.31770 in kB 3.21278 0.56917 -2.21866 0.24966 0.22006 -0.27424 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.404E+01 0.330E+00 0.147E+03 -.323E+01 -.529E-02 -.148E+03 -.828E+00 -.319E+00 0.140E+01 0.246E-04 0.922E-05 -.756E-03 0.404E+01 0.330E+00 0.147E+03 -.323E+01 -.529E-02 -.148E+03 -.828E+00 -.319E+00 0.140E+01 0.246E-04 0.922E-05 -.756E-03 -.185E+01 0.102E+01 -.283E+03 0.165E+01 -.165E+01 0.282E+03 0.202E+00 0.655E+00 0.109E+01 -.271E-03 -.132E-03 -.664E-03 -.185E+01 0.102E+01 -.283E+03 0.165E+01 -.165E+01 0.282E+03 0.202E+00 0.655E+00 0.109E+01 -.271E-03 -.132E-03 -.664E-03 -.549E+01 -.482E+01 -.293E+03 0.447E+01 0.641E+01 0.287E+03 0.102E+01 -.157E+01 0.591E+01 -.942E-03 -.673E-03 0.151E-02 0.269E+01 0.403E+01 0.996E+03 -.383E+01 -.690E+01 -.100E+04 0.115E+01 0.285E+01 0.576E+01 0.233E-02 -.449E-03 -.160E-03 -.549E+01 -.482E+01 -.293E+03 0.447E+01 0.641E+01 0.287E+03 0.102E+01 -.157E+01 0.591E+01 -.942E-03 -.673E-03 0.151E-02 0.269E+01 0.403E+01 0.996E+03 -.383E+01 -.690E+01 -.100E+04 0.115E+01 0.285E+01 0.576E+01 0.233E-02 -.449E-03 -.160E-03 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.910E+01 -.119E-02 -.189E-02 0.299E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.584E-02 -.505E-02 -.111E-02 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.910E+01 -.119E-02 -.189E-02 0.299E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.333E+02 -.251E+02 0.205E+02 0.584E-02 -.505E-02 -.111E-02 -.651E+01 -.848E+02 -.872E+03 0.749E+01 0.950E+02 0.902E+03 -.987E+00 -.102E+02 -.305E+02 -.109E-02 -.184E-02 0.735E-03 -.206E+02 0.236E+03 0.125E+04 0.247E+02 -.279E+03 -.128E+04 -.408E+01 0.425E+02 0.320E+02 0.336E-02 -.142E-03 0.442E-02 -.651E+01 -.848E+02 -.872E+03 0.749E+01 0.950E+02 0.902E+03 -.987E+00 -.102E+02 -.305E+02 -.109E-02 -.184E-02 0.735E-03 -.206E+02 0.236E+03 0.125E+04 0.247E+02 -.279E+03 -.128E+04 -.408E+01 0.425E+02 0.320E+02 0.336E-02 -.142E-03 0.442E-02 -.299E+01 -.208E+03 0.223E+02 0.332E+01 0.249E+03 -.521E+02 -.351E+00 -.416E+02 0.298E+02 -.792E-04 -.933E-03 0.119E-02 0.646E+02 0.998E+02 0.475E+03 -.703E+02 -.113E+03 -.445E+03 0.570E+01 0.135E+02 -.298E+02 -.735E-04 0.793E-03 -.142E-02 -.299E+01 -.208E+03 0.223E+02 0.332E+01 0.249E+03 -.521E+02 -.351E+00 -.416E+02 0.298E+02 -.792E-04 -.933E-03 0.119E-02 0.646E+02 0.998E+02 0.475E+03 -.703E+02 -.113E+03 -.445E+03 0.570E+01 0.135E+02 -.298E+02 -.735E-04 0.793E-03 -.142E-02 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 0.144E-02 0.746E-03 0.676E-03 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.773E-03 -.898E-04 -.712E-03 0.176E+03 0.140E+03 -.218E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.964E+01 0.144E-02 0.746E-03 0.676E-03 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.719E+01 0.773E-03 -.898E-04 -.712E-03 -.953E+01 -.166E+02 0.199E+03 -.363E+01 0.991E+01 -.235E+03 0.132E+02 0.671E+01 0.356E+02 0.173E-02 0.141E-02 0.114E-02 0.216E+02 0.266E+02 0.607E+03 -.129E+02 -.377E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 0.408E-02 -.323E-02 -.516E-02 -.953E+01 -.166E+02 0.199E+03 -.363E+01 0.991E+01 -.235E+03 0.132E+02 0.671E+01 0.356E+02 0.173E-02 0.141E-02 0.114E-02 0.216E+02 0.266E+02 0.607E+03 -.129E+02 -.377E+02 -.579E+03 -.877E+01 0.111E+02 -.274E+02 0.408E-02 -.323E-02 -.516E-02 -.330E+02 0.429E+02 0.955E+02 0.674E+02 -.563E+02 -.747E+02 -.344E+02 0.134E+02 -.209E+02 -.246E-02 -.684E-02 -.263E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.905E+01 -.890E+01 0.141E-02 -.120E-02 -.312E-02 -.330E+02 0.429E+02 0.955E+02 0.674E+02 -.563E+02 -.747E+02 -.344E+02 0.134E+02 -.209E+02 -.246E-02 -.684E-02 -.263E-02 0.479E+02 -.544E+02 0.757E+03 -.725E+02 0.634E+02 -.748E+03 0.246E+02 -.905E+01 -.890E+01 0.141E-02 -.120E-02 -.312E-02 0.535E+02 -.299E+02 0.179E+03 -.752E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.291E+02 0.531E-02 0.185E-02 0.989E-03 -.552E+02 -.125E+02 0.509E+03 0.408E+02 -.533E+00 -.482E+03 0.144E+02 0.130E+02 -.265E+02 0.524E-02 0.108E-02 0.672E-03 0.535E+02 -.299E+02 0.179E+03 -.752E+02 0.407E+02 -.150E+03 0.217E+02 -.108E+02 -.291E+02 0.531E-02 0.185E-02 0.989E-03 -.552E+02 -.125E+02 0.509E+03 0.408E+02 -.533E+00 -.482E+03 0.144E+02 0.130E+02 -.265E+02 0.524E-02 0.108E-02 0.672E-03 0.316E+00 -.470E+01 -.773E+03 -.180E+02 0.660E+01 0.801E+03 0.177E+02 -.189E+01 -.280E+02 -.268E-02 0.189E-02 -.108E-02 0.374E+02 0.144E+01 -.109E+04 -.574E+02 0.147E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.238E-02 -.409E-02 -.525E-02 0.316E+00 -.470E+01 -.773E+03 -.180E+02 0.660E+01 0.801E+03 0.177E+02 -.189E+01 -.280E+02 -.268E-02 0.189E-02 -.108E-02 0.374E+02 0.144E+01 -.109E+04 -.574E+02 0.147E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.238E-02 -.409E-02 -.525E-02 0.124E+01 -.640E+00 -.772E+03 0.159E+02 0.326E+01 0.799E+03 -.172E+02 -.260E+01 -.267E+02 -.397E-02 -.134E-02 -.374E-02 -.345E+02 0.986E+01 -.109E+04 0.560E+02 0.803E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.541E-02 0.379E-02 -.107E-02 0.124E+01 -.640E+00 -.772E+03 0.159E+02 0.326E+01 0.799E+03 -.172E+02 -.260E+01 -.267E+02 -.397E-02 -.134E-02 -.374E-02 -.345E+02 0.986E+01 -.109E+04 0.560E+02 0.803E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.541E-02 0.379E-02 -.107E-02 -.429E+02 -.165E+02 -.111E+04 0.760E+02 0.116E+02 0.109E+04 -.332E+02 0.484E+01 0.258E+02 -.104E-01 0.856E-02 -.583E-02 0.413E+01 -.676E+01 -.400E+03 -.273E+01 0.210E+02 0.425E+03 -.139E+01 -.143E+02 -.254E+02 -.192E-02 0.621E-03 0.214E-02 -.429E+02 -.165E+02 -.111E+04 0.760E+02 0.116E+02 0.109E+04 -.332E+02 0.484E+01 0.258E+02 -.104E-01 0.856E-02 -.583E-02 0.413E+01 -.676E+01 -.400E+03 -.273E+01 0.210E+02 0.425E+03 -.139E+01 -.143E+02 -.254E+02 -.192E-02 0.621E-03 0.214E-02 0.121E+02 -.539E+02 -.235E+02 -.142E+02 0.603E+02 0.284E+02 0.209E+01 -.640E+01 -.494E+01 0.222E-04 0.228E-03 0.224E-03 0.196E+01 0.124E+02 0.173E+03 -.153E+00 -.153E+02 -.178E+03 -.180E+01 0.289E+01 0.435E+01 -.554E-04 0.116E-03 -.110E-03 0.121E+02 -.539E+02 -.235E+02 -.142E+02 0.603E+02 0.284E+02 0.209E+01 -.640E+01 -.494E+01 0.222E-04 0.228E-03 0.224E-03 0.196E+01 0.124E+02 0.173E+03 -.153E+00 -.153E+02 -.178E+03 -.180E+01 0.289E+01 0.435E+01 -.554E-04 0.116E-03 -.110E-03 -.487E+02 0.280E+02 -.648E+01 0.549E+02 -.322E+02 0.100E+02 -.610E+01 0.425E+01 -.353E+01 0.259E-03 -.657E-04 0.202E-03 0.421E+02 -.244E+02 0.143E+03 -.475E+02 0.295E+02 -.146E+03 0.542E+01 -.508E+01 0.273E+01 -.412E-03 0.328E-03 -.657E-03 -.487E+02 0.280E+02 -.648E+01 0.549E+02 -.322E+02 0.100E+02 -.610E+01 0.425E+01 -.353E+01 0.259E-03 -.657E-04 0.202E-03 0.421E+02 -.244E+02 0.143E+03 -.475E+02 0.295E+02 -.146E+03 0.542E+01 -.508E+01 0.273E+01 -.412E-03 0.328E-03 -.657E-03 0.567E+02 0.467E+02 0.665E+02 -.626E+02 -.512E+02 -.703E+02 0.590E+01 0.453E+01 0.373E+01 0.124E-03 -.162E-03 0.386E-05 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.604E+00 0.250E-03 0.789E-04 -.484E-03 0.567E+02 0.467E+02 0.665E+02 -.626E+02 -.512E+02 -.703E+02 0.590E+01 0.453E+01 0.373E+01 0.124E-03 -.162E-03 0.386E-05 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.377E+01 -.604E+00 0.250E-03 0.789E-04 -.484E-03 0.250E+02 -.609E+02 0.185E+02 -.278E+02 0.686E+02 -.186E+02 0.273E+01 -.761E+01 0.164E+00 -.240E-03 0.808E-04 -.670E-04 -.108E+02 0.250E+02 0.191E+03 0.117E+02 -.306E+02 -.195E+03 -.810E+00 0.569E+01 0.454E+01 0.395E-04 -.258E-03 -.576E-03 0.250E+02 -.609E+02 0.185E+02 -.278E+02 0.686E+02 -.186E+02 0.273E+01 -.761E+01 0.164E+00 -.240E-03 0.808E-04 -.670E-04 -.108E+02 0.250E+02 0.191E+03 0.117E+02 -.306E+02 -.195E+03 -.810E+00 0.569E+01 0.454E+01 0.395E-04 -.258E-03 -.576E-03 -.699E+02 -.156E+02 0.691E+02 0.774E+02 0.164E+02 -.717E+02 -.750E+01 -.825E+00 0.259E+01 -.386E-03 0.632E-04 -.954E-04 -.337E+00 -.340E+01 0.159E+03 -.286E+01 0.396E+01 -.164E+03 0.319E+01 -.552E+00 0.459E+01 -.127E-04 0.157E-03 -.555E-03 -.699E+02 -.156E+02 0.691E+02 0.774E+02 0.164E+02 -.717E+02 -.750E+01 -.825E+00 0.259E+01 -.386E-03 0.632E-04 -.954E-04 -.337E+00 -.340E+01 0.159E+03 -.286E+01 0.396E+01 -.164E+03 0.319E+01 -.552E+00 0.459E+01 -.127E-04 0.157E-03 -.555E-03 0.284E+02 0.265E+02 0.811E+02 -.305E+02 -.304E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 0.392E-04 -.884E-04 -.552E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.373E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.522E-03 -.280E-03 -.175E-03 0.284E+02 0.265E+02 0.811E+02 -.305E+02 -.304E+02 -.849E+02 0.208E+01 0.384E+01 0.371E+01 0.392E-04 -.884E-04 -.552E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.373E+02 -.115E+03 -.692E+01 -.379E+01 0.166E+01 -.522E-03 -.280E-03 -.175E-03 0.219E+01 -.203E+02 -.432E+02 -.330E+01 0.246E+02 0.375E+02 0.112E+01 -.424E+01 0.563E+01 -.387E-04 -.538E-04 0.390E-03 0.185E+02 0.614E+02 -.145E+03 -.190E+02 -.685E+02 0.142E+03 0.480E+00 0.710E+01 0.275E+01 -.435E-04 -.163E-03 -.289E-03 0.219E+01 -.203E+02 -.432E+02 -.330E+01 0.246E+02 0.375E+02 0.112E+01 -.424E+01 0.563E+01 -.387E-04 -.538E-04 0.390E-03 0.185E+02 0.614E+02 -.145E+03 -.190E+02 -.685E+02 0.142E+03 0.480E+00 0.710E+01 0.275E+01 -.435E-04 -.163E-03 -.289E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.402E+01 0.139E+01 -.457E-04 0.126E-03 -.594E-04 -.492E+02 -.200E+02 -.149E+03 0.554E+02 0.224E+02 0.146E+03 -.623E+01 -.243E+01 0.314E+01 0.343E-03 -.155E-03 -.506E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.185E+02 0.105E+03 -.617E+01 0.402E+01 0.139E+01 -.457E-04 0.126E-03 -.594E-04 -.492E+02 -.200E+02 -.149E+03 0.554E+02 0.224E+02 0.146E+03 -.623E+01 -.243E+01 0.314E+01 0.343E-03 -.155E-03 -.506E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.205E-03 -.161E-03 -.346E-04 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.228E+01 0.320E+01 0.330E-03 -.892E-05 0.393E-04 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.606E+01 0.405E+01 0.140E+01 -.205E-03 -.161E-03 -.346E-04 0.513E+02 -.172E+02 -.148E+03 -.577E+02 0.195E+02 0.144E+03 0.644E+01 -.228E+01 0.320E+01 0.330E-03 -.892E-05 0.393E-04 -.287E+01 -.148E+02 -.444E+02 0.399E+01 0.186E+02 0.390E+02 -.114E+01 -.386E+01 0.538E+01 -.926E-04 0.163E-03 -.180E-03 -.141E+02 0.664E+02 -.155E+03 0.142E+02 -.739E+02 0.153E+03 -.171E+00 0.749E+01 0.201E+01 -.203E-03 0.288E-03 -.336E-03 -.287E+01 -.148E+02 -.444E+02 0.399E+01 0.186E+02 0.390E+02 -.114E+01 -.386E+01 0.538E+01 -.926E-04 0.163E-03 -.180E-03 -.141E+02 0.664E+02 -.155E+03 0.142E+02 -.739E+02 0.153E+03 -.171E+00 0.749E+01 0.201E+01 -.203E-03 0.288E-03 -.336E-03 0.451E+02 -.677E+02 -.196E+03 -.499E+02 0.746E+02 0.196E+03 0.473E+01 -.691E+01 -.409E+00 -.431E-03 0.165E-03 -.723E-03 0.391E+02 0.104E+02 -.328E+01 -.458E+02 -.119E+02 -.873E+00 0.668E+01 0.150E+01 0.411E+01 0.281E-04 0.450E-04 0.417E-03 0.451E+02 -.677E+02 -.196E+03 -.499E+02 0.746E+02 0.196E+03 0.473E+01 -.691E+01 -.409E+00 -.431E-03 0.165E-03 -.723E-03 0.391E+02 0.104E+02 -.328E+01 -.458E+02 -.119E+02 -.873E+00 0.668E+01 0.150E+01 0.411E+01 0.281E-04 0.450E-04 0.417E-03 0.192E+02 0.478E+02 -.249E+03 -.211E+02 -.530E+02 0.255E+03 0.195E+01 0.517E+01 -.640E+01 -.496E-03 -.298E-03 -.163E-03 -.333E+02 0.203E+02 -.548E+01 0.396E+02 -.229E+02 0.147E+01 -.632E+01 0.255E+01 0.397E+01 0.134E-04 -.776E-04 0.343E-03 0.192E+02 0.478E+02 -.249E+03 -.211E+02 -.530E+02 0.255E+03 0.195E+01 0.517E+01 -.640E+01 -.496E-03 -.298E-03 -.163E-03 -.333E+02 0.203E+02 -.548E+01 0.396E+02 -.229E+02 0.147E+01 -.632E+01 0.255E+01 0.397E+01 0.134E-04 -.776E-04 0.343E-03 ----------------------------------------------------------------------------------------------- 0.104E+02 0.191E+02 0.161E+03 -.888E-12 -.256E-12 -.134E-11 -.104E+02 -.191E+02 -.161E+03 -.617E-02 -.141E-01 -.404E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11993 -0.17232 15.15688 -0.002994 0.014240 -0.000340 3.48531 4.77798 15.15688 -0.002994 0.014240 -0.000340 6.86655 9.14449 21.21874 -0.008258 0.021695 0.010023 3.26131 4.19419 21.21874 -0.008258 0.021695 0.010023 3.20047 8.19398 19.00287 0.005242 0.019593 0.013905 3.95107 1.48661 12.68358 0.013300 -0.023401 -0.021904 6.80570 3.24368 19.00287 0.005242 0.019593 0.013905 0.34583 6.43691 12.68358 0.013300 -0.023401 -0.021904 0.83530 2.44209 18.80989 -0.000480 -0.021950 0.000187 6.45994 7.35533 12.31153 -0.001474 -0.005684 -0.020263 4.44054 7.39239 18.80989 -0.000480 -0.021950 0.000187 2.85470 2.40503 12.31153 -0.001474 -0.005684 -0.020263 3.24337 8.71425 20.48784 -0.005154 0.003183 -0.008247 4.06870 0.30671 11.85947 0.000700 0.007945 0.024674 6.84860 3.76396 20.48784 -0.005154 0.003183 -0.008247 0.46346 5.25701 11.85947 0.000700 0.007945 0.024674 3.13049 9.36499 18.15804 -0.009915 -0.011460 0.012526 3.67194 1.00198 14.15512 0.006693 0.003688 0.019334 6.73572 4.41469 18.15804 -0.009915 -0.011460 0.012526 0.06670 5.95227 14.15512 0.006693 0.003688 0.019334 2.02504 7.30010 18.88833 0.007835 0.005061 -0.012816 5.24421 2.26837 12.76559 -0.017634 0.003460 0.003297 5.63028 2.34981 18.88833 0.007835 0.005061 -0.012816 1.63897 7.21866 12.76559 -0.017634 0.003460 0.003297 1.19808 0.62959 16.57973 -0.003177 0.010147 0.006864 5.53674 8.73425 14.20428 -0.005633 0.019614 0.059321 4.80332 5.57988 16.57973 -0.003177 0.010147 0.006864 1.93150 3.78396 14.20428 -0.005633 0.019614 0.059321 1.91412 5.05188 16.64913 0.017888 -0.026318 -0.008049 4.96215 4.64496 13.85294 0.000354 -0.040741 -0.015629 5.51936 0.10159 16.64913 0.017888 -0.026318 -0.008049 1.35691 9.59526 13.85294 0.000354 -0.040741 -0.015629 0.62089 7.73979 15.90206 -0.006241 0.023462 0.013398 6.77807 1.87283 14.72566 0.027087 -0.009281 0.046907 4.22612 2.78950 15.90206 -0.006241 0.023462 0.013398 3.17284 6.82313 14.72566 0.027087 -0.009281 0.046907 1.20154 0.58751 20.67926 0.023524 -0.004122 -0.009783 1.15728 7.85451 21.96966 0.018276 0.012532 -0.009294 4.80677 5.53780 20.67926 0.023524 -0.004122 -0.009783 4.76251 2.90422 21.96966 0.018276 0.012532 -0.009294 1.68278 5.50255 20.69751 -0.007137 0.004037 0.011505 1.76051 2.93478 21.97944 -0.017279 -0.002396 -0.007790 5.28802 0.55226 20.69751 -0.007137 0.004037 0.011505 5.36574 7.88508 21.97944 -0.017279 -0.002396 -0.007790 3.24991 5.19506 23.11752 -0.007507 -0.004542 -0.001417 3.25521 3.39549 19.38440 0.001045 0.003143 0.005431 6.85514 0.24476 23.11752 -0.007507 -0.004542 -0.001417 6.86044 8.34578 19.38440 0.001045 0.003143 0.005431 0.96716 1.36638 17.17234 -0.002633 0.001257 -0.003929 5.88554 8.18751 13.38264 0.015743 -0.028020 -0.042276 4.57240 6.31667 17.17234 -0.002633 0.001257 -0.003929 2.28031 3.23721 13.38264 0.015743 -0.028020 -0.042276 1.91841 0.13696 17.01961 0.005498 -0.013675 0.010425 4.86606 9.37032 13.85604 -0.004439 0.006350 -0.029903 5.52364 5.08726 17.01961 0.005498 -0.013675 0.010425 1.26083 4.42002 13.85604 -0.004439 0.006350 -0.029903 1.20940 4.53653 16.21026 -0.008525 -0.002015 -0.011218 5.82193 5.14953 13.92960 -0.000958 -0.008074 -0.006660 4.81463 9.48682 16.21026 -0.008525 -0.002015 -0.011218 2.21669 0.19923 13.92960 -0.000958 -0.008074 -0.006660 1.56724 5.97198 16.61798 -0.006026 0.032526 -0.001012 5.08827 3.85994 13.24391 0.008197 0.035058 0.026350 5.17247 1.02169 16.61798 -0.006026 0.032526 -0.001012 1.48303 8.81023 13.24391 0.008197 0.035058 0.026350 1.54733 7.83781 15.57887 -0.005525 0.000401 -0.005600 6.18489 1.98711 13.87391 -0.019450 0.001297 -0.035099 5.15256 2.88751 15.57887 -0.005525 0.000401 -0.005600 2.57965 6.93740 13.87391 -0.019450 0.001297 -0.035099 0.27343 7.04002 15.20752 -0.000167 -0.006854 -0.001990 0.40914 2.33509 14.51283 0.005795 0.004050 -0.002514 3.87866 2.08972 15.20752 -0.000167 -0.006854 -0.001990 4.01437 7.28539 14.51283 0.005795 0.004050 -0.002514 1.05091 1.18289 19.87962 0.000351 -0.002891 0.002173 1.10298 6.93358 21.59873 0.007517 -0.008863 -0.005302 4.65614 6.13319 19.87962 0.000351 -0.002891 0.002173 4.70822 1.98328 21.59873 0.007517 -0.008863 -0.005302 2.01894 0.05228 20.48168 -0.015541 0.005734 0.001488 1.99766 8.17346 21.53062 -0.011948 -0.006509 0.018371 5.62417 5.00258 20.48168 -0.015541 0.005734 0.001488 5.60290 3.22317 21.53062 -0.011948 -0.006509 0.018371 0.87086 4.95769 20.49796 0.000936 -0.003920 -0.008950 0.91263 3.22634 21.54528 0.019368 -0.009047 0.007831 4.47610 0.00739 20.49796 0.000936 -0.003920 -0.008950 4.51786 8.17664 21.54528 0.019368 -0.009047 0.007831 1.84591 6.09014 19.88312 0.001836 -0.001461 -0.019428 1.77774 1.98130 21.70839 -0.008879 0.011290 0.012040 5.45114 1.13984 19.88312 0.001836 -0.001461 -0.019428 5.38298 6.93160 21.70839 -0.008879 0.011290 0.012040 2.68371 5.98564 23.18332 -0.006156 0.009702 -0.003677 2.43553 3.20241 18.87301 0.004483 -0.004862 -0.010546 6.28894 1.03534 23.18332 -0.006156 0.009702 -0.003677 6.04076 8.15270 18.87301 0.004483 -0.004862 -0.010546 -0.60176 -0.33332 23.86004 -0.005916 -0.006899 0.002457 0.43726 8.02168 18.88377 -0.002621 -0.006483 -0.004874 3.00347 4.61698 23.86004 -0.005916 -0.006899 0.002457 4.04249 3.07139 18.88377 -0.002621 -0.006483 -0.004874 ----------------------------------------------------------------------------------- total drift: 0.003889 0.001313 0.005945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8307545085 eV energy without entropy= -504.8307545085 energy(sigma->0) = -504.83075451 d Force = 0.7535405E-03[ 0.624E-03, 0.884E-03] d Energy = 0.8134589E-03-0.599E-04 d Force =-0.1562490E+02[-0.156E+02,-0.156E+02] d Ewald =-0.1562490E+02 0.891E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000813 1 .order -0.000754 -0.000884 -0.000624 (g-gl).g = 0.495E-02 g.g = 0.477E-02 gl.gl = 0.389E-02 g(Force) = 0.477E-02 g(Stress)= 0.000E+00 ortho =-0.593E-03 gamma = 1.27224 trial = 0.21993 opt step = 0.37658 (harmonic = 0.74751) maximal distance =0.00437140 next E = -504.830998 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6197290E-03 (-0.2919626E-01) number of electron 319.9999994 magnetization augmentation part 24.2886105 magnetization free energy = -0.499468731820E+03 energy without entropy= -0.499468731820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5859395E-03 (-0.6211255E-03) number of electron 319.9999994 magnetization augmentation part 24.2879416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 free energy = -0.499469317759E+03 energy without entropy= -0.499469317759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2125414E-04 (-0.1162499E-04) number of electron 319.9999994 magnetization augmentation part 24.2884328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 0.9358 2.1526 free energy = -0.499469296505E+03 energy without entropy= -0.499469296505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2444511E-05 (-0.1342109E-04) number of electron 319.9999994 magnetization augmentation part 24.2887028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.2670 0.8687 0.8687 free energy = -0.499469298950E+03 energy without entropy= -0.499469298950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 435( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2922679E-06 (-0.2694854E-05) number of electron 319.9999994 magnetization augmentation part 24.2887028 magnetization free energy = -0.499469298657E+03 energy without entropy= -0.499469298657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6754 2 -41.6754 3 -44.6650 4 -44.6650 5-100.1254 6 -96.1221 7-100.1254 8 -96.1221 9 -79.8883 10 -75.7833 11 -79.8883 12 -75.7833 13 -80.2271 14 -75.4076 15 -80.2271 16 -75.4076 17 -79.4655 18 -76.2288 19 -79.4655 20 -76.2288 21 -79.8123 22 -76.0300 23 -79.8123 24 -76.0300 25 -78.5730 26 -77.1800 27 -78.5730 28 -77.1800 29 -78.5550 30 -76.6828 31 -78.5550 32 -76.6828 33 -77.5767 34 -77.3557 35 -77.5767 36 -77.3557 37 -80.8105 38 -80.7525 39 -80.8105 40 -80.7525 41 -80.7586 42 -80.6363 43 -80.7586 44 -80.6363 45 -81.6114 46 -79.9386 47 -81.6114 48 -79.9386 49 -42.5341 50 -39.4312 51 -42.5341 52 -39.4312 53 -42.3237 54 -40.6939 55 -42.3237 56 -40.6939 57 -42.3595 58 -39.9267 59 -42.3595 60 -39.9267 61 -42.1229 62 -39.8231 63 -42.1229 64 -39.8231 65 -41.4245 66 -39.7282 67 -41.4245 68 -39.7282 69 -40.0245 70 -41.0977 71 -40.0245 72 -41.0977 73 -43.7831 74 -44.2235 75 -43.7831 76 -44.2235 77 -44.1751 78 -44.1234 79 -44.1751 80 -44.1234 81 -44.1199 82 -44.1142 83 -44.1199 84 -44.1142 85 -43.5540 86 -44.1211 87 -43.5540 88 -44.1211 89 -45.4141 90 -43.3422 91 -45.4141 92 -43.3422 93 -45.4402 94 -43.2730 95 -45.4402 96 -43.2730 E-fermi : -1.7320 XC(G=0): -4.2196 alpha+bet : -3.1374 Fermi energy: -1.7320006594 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5776 2.00000 2 -28.5595 2.00000 3 -26.3174 2.00000 4 -26.3055 2.00000 5 -25.7637 2.00000 6 -25.6662 2.00000 7 -25.5733 2.00000 8 -25.4910 2.00000 9 -25.4709 2.00000 10 -25.2348 2.00000 11 -25.1227 2.00000 12 -25.0720 2.00000 13 -24.6659 2.00000 14 -24.6594 2.00000 15 -24.5460 2.00000 16 -24.5240 2.00000 17 -24.4373 2.00000 18 -24.4159 2.00000 19 -24.3844 2.00000 20 -24.3709 2.00000 21 -24.1832 2.00000 22 -24.0842 2.00000 23 -23.3677 2.00000 24 -23.3403 2.00000 25 -23.2607 2.00000 26 -23.2560 2.00000 27 -22.2167 2.00000 28 -22.2162 2.00000 29 -21.8870 2.00000 30 -21.8828 2.00000 31 -21.7323 2.00000 32 -21.6522 2.00000 33 -21.3563 2.00000 34 -21.2450 2.00000 35 -20.4809 2.00000 36 -20.4107 2.00000 37 -20.3804 2.00000 38 -20.3489 2.00000 39 -20.1891 2.00000 40 -20.1217 2.00000 41 -14.8774 2.00000 42 -14.4933 2.00000 43 -14.1467 2.00000 44 -14.1193 2.00000 45 -13.9004 2.00000 46 -13.7832 2.00000 47 -13.5279 2.00000 48 -13.1919 2.00000 49 -12.9927 2.00000 50 -12.8770 2.00000 51 -12.8760 2.00000 52 -12.8732 2.00000 53 -12.6561 2.00000 54 -12.6237 2.00000 55 -12.0681 2.00000 56 -11.8890 2.00000 57 -11.8410 2.00000 58 -11.7002 2.00000 59 -11.6556 2.00000 60 -11.3254 2.00000 61 -11.2914 2.00000 62 -11.2588 2.00000 63 -11.1192 2.00000 64 -10.9859 2.00000 65 -10.8640 2.00000 66 -10.7815 2.00000 67 -10.7714 2.00000 68 -10.7162 2.00000 69 -10.6144 2.00000 70 -10.5459 2.00000 71 -10.4201 2.00000 72 -10.3229 2.00000 73 -10.2279 2.00000 74 -10.1089 2.00000 75 -10.0624 2.00000 76 -10.0623 2.00000 77 -10.0461 2.00000 78 -9.8022 2.00000 79 -9.7823 2.00000 80 -9.7609 2.00000 81 -9.7541 2.00000 82 -9.6743 2.00000 83 -9.6508 2.00000 84 -9.5275 2.00000 85 -9.2077 2.00000 86 -8.9106 2.00000 87 -8.8065 2.00000 88 -8.6995 2.00000 89 -8.5592 2.00000 90 -8.5206 2.00000 91 -8.4907 2.00000 92 -8.3953 2.00000 93 -8.3863 2.00000 94 -8.3275 2.00000 95 -8.2657 2.00000 96 -8.2605 2.00000 97 -8.1535 2.00000 98 -8.1132 2.00000 99 -8.0269 2.00000 100 -8.0054 2.00000 101 -7.9613 2.00000 102 -7.9501 2.00000 103 -7.9356 2.00000 104 -7.9337 2.00000 105 -7.8777 2.00000 106 -7.8635 2.00000 107 -7.7936 2.00000 108 -7.7879 2.00000 109 -7.7604 2.00000 110 -7.5816 2.00000 111 -7.5814 2.00000 112 -7.5447 2.00000 113 -7.5248 2.00000 114 -7.3663 2.00000 115 -7.2281 2.00000 116 -7.0029 2.00000 117 -6.8744 2.00000 118 -6.8365 2.00000 119 -6.8344 2.00000 120 -6.7992 2.00000 121 -6.7452 2.00000 122 -6.7116 2.00000 123 -6.5658 2.00000 124 -6.5606 2.00000 125 -6.3921 2.00000 126 -6.3783 2.00000 127 -6.2910 2.00000 128 -6.2834 2.00000 129 -6.2335 2.00000 130 -6.1300 2.00000 131 -6.0889 2.00000 132 -6.0285 2.00000 133 -5.4454 2.00000 134 -5.4078 2.00000 135 -5.3878 2.00000 136 -5.2814 2.00000 137 -5.1277 2.00000 138 -5.0622 2.00000 139 -4.9344 2.00000 140 -4.8087 2.00000 141 -4.5849 2.00000 142 -4.5602 2.00000 143 -4.5121 2.00000 144 -4.3454 2.00000 145 -4.3360 2.00000 146 -4.2498 2.00000 147 -4.0056 2.00000 148 -3.9827 2.00000 149 -3.8960 2.00000 150 -3.8808 2.00000 151 -3.7869 2.00000 152 -3.7686 2.00000 153 -3.5940 2.00000 154 -3.4846 2.00000 155 -2.5374 2.00000 156 -2.4861 2.00000 157 -2.3334 2.00000 158 -2.2290 2.00000 159 -2.0394 2.00000 160 -2.0186 2.00000 161 -1.4445 0.00000 162 -0.1894 0.00000 163 0.0394 0.00000 164 0.4580 0.00000 165 1.0302 0.00000 166 1.2720 0.00000 167 1.6553 0.00000 168 1.8469 0.00000 169 1.9489 0.00000 170 1.9871 0.00000 171 2.0551 0.00000 172 2.3310 0.00000 173 2.4534 0.00000 174 2.4537 0.00000 175 2.6368 0.00000 176 2.7714 0.00000 177 2.8971 0.00000 178 2.8986 0.00000 179 2.9403 0.00000 180 2.9857 0.00000 181 3.0186 0.00000 182 3.1905 0.00000 183 3.2552 0.00000 184 3.3152 0.00000 185 3.4392 0.00000 186 3.4613 0.00000 187 3.5434 0.00000 188 3.7059 0.00000 189 3.7570 0.00000 190 3.7750 0.00000 191 3.8502 0.00000 192 3.9535 0.00000 193 4.1026 0.00000 194 4.1218 0.00000 195 4.1684 0.00000 196 4.2022 0.00000 197 4.2577 0.00000 198 4.4597 0.00000 199 4.4840 0.00000 200 4.5513 0.00000 201 4.7502 0.00000 202 5.0614 0.00000 203 5.0642 0.00000 204 5.0790 0.00000 205 5.1427 0.00000 206 5.2011 0.00000 207 5.2097 0.00000 208 5.3051 0.00000 209 5.3264 0.00000 210 5.3739 0.00000 211 5.4397 0.00000 212 5.4811 0.00000 213 5.5245 0.00000 214 5.5550 0.00000 215 5.6187 0.00000 216 5.6599 0.00000 217 5.7134 0.00000 218 5.7720 0.00000 219 5.7938 0.00000 220 5.8153 0.00000 221 5.8287 0.00000 222 5.9291 0.00000 223 5.9985 0.00000 224 6.0279 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5710 2.00000 2 -28.5619 2.00000 3 -26.3138 2.00000 4 -26.3078 2.00000 5 -25.7457 2.00000 6 -25.6996 2.00000 7 -25.5487 2.00000 8 -25.5096 2.00000 9 -25.4222 2.00000 10 -25.3054 2.00000 11 -25.1143 2.00000 12 -25.0900 2.00000 13 -24.7192 2.00000 14 -24.7080 2.00000 15 -24.5397 2.00000 16 -24.5287 2.00000 17 -24.4903 2.00000 18 -24.4754 2.00000 19 -24.2629 2.00000 20 -24.2341 2.00000 21 -24.1635 2.00000 22 -24.0903 2.00000 23 -23.3634 2.00000 24 -23.3498 2.00000 25 -23.2580 2.00000 26 -23.2559 2.00000 27 -22.2131 2.00000 28 -22.2124 2.00000 29 -21.9253 2.00000 30 -21.9232 2.00000 31 -21.6805 2.00000 32 -21.6416 2.00000 33 -21.3195 2.00000 34 -21.2664 2.00000 35 -20.4616 2.00000 36 -20.4225 2.00000 37 -20.3821 2.00000 38 -20.3703 2.00000 39 -20.1683 2.00000 40 -20.1346 2.00000 41 -14.8497 2.00000 42 -14.6771 2.00000 43 -14.1404 2.00000 44 -14.1256 2.00000 45 -13.9064 2.00000 46 -13.8337 2.00000 47 -13.3886 2.00000 48 -13.3062 2.00000 49 -13.1300 2.00000 50 -13.0898 2.00000 51 -12.8309 2.00000 52 -12.8107 2.00000 53 -12.6150 2.00000 54 -12.5545 2.00000 55 -11.9984 2.00000 56 -11.9682 2.00000 57 -11.6419 2.00000 58 -11.5611 2.00000 59 -11.5517 2.00000 60 -11.3130 2.00000 61 -11.2806 2.00000 62 -11.2643 2.00000 63 -11.0574 2.00000 64 -10.9770 2.00000 65 -10.8748 2.00000 66 -10.8480 2.00000 67 -10.8010 2.00000 68 -10.6827 2.00000 69 -10.5763 2.00000 70 -10.5207 2.00000 71 -10.3314 2.00000 72 -10.2798 2.00000 73 -10.1485 2.00000 74 -10.1261 2.00000 75 -10.0946 2.00000 76 -10.0651 2.00000 77 -10.0420 2.00000 78 -10.0056 2.00000 79 -9.7713 2.00000 80 -9.7619 2.00000 81 -9.7395 2.00000 82 -9.6375 2.00000 83 -9.5894 2.00000 84 -9.4902 2.00000 85 -9.1739 2.00000 86 -8.9437 2.00000 87 -8.8545 2.00000 88 -8.7361 2.00000 89 -8.6150 2.00000 90 -8.5791 2.00000 91 -8.3914 2.00000 92 -8.3831 2.00000 93 -8.3390 2.00000 94 -8.3293 2.00000 95 -8.2575 2.00000 96 -8.2223 2.00000 97 -8.1722 2.00000 98 -8.1393 2.00000 99 -8.1003 2.00000 100 -8.0659 2.00000 101 -8.0549 2.00000 102 -8.0132 2.00000 103 -7.9903 2.00000 104 -7.8850 2.00000 105 -7.8735 2.00000 106 -7.8215 2.00000 107 -7.7995 2.00000 108 -7.7352 2.00000 109 -7.6904 2.00000 110 -7.6078 2.00000 111 -7.5677 2.00000 112 -7.5676 2.00000 113 -7.5215 2.00000 114 -7.5213 2.00000 115 -7.1544 2.00000 116 -7.0913 2.00000 117 -6.8760 2.00000 118 -6.8710 2.00000 119 -6.8071 2.00000 120 -6.7606 2.00000 121 -6.7535 2.00000 122 -6.7229 2.00000 123 -6.4819 2.00000 124 -6.4770 2.00000 125 -6.4064 2.00000 126 -6.3846 2.00000 127 -6.3393 2.00000 128 -6.2578 2.00000 129 -6.2313 2.00000 130 -6.2176 2.00000 131 -6.1417 2.00000 132 -6.1195 2.00000 133 -5.4806 2.00000 134 -5.4542 2.00000 135 -5.3617 2.00000 136 -5.2881 2.00000 137 -5.0935 2.00000 138 -5.0586 2.00000 139 -4.9011 2.00000 140 -4.8527 2.00000 141 -4.5814 2.00000 142 -4.5718 2.00000 143 -4.4469 2.00000 144 -4.3756 2.00000 145 -4.3447 2.00000 146 -4.3189 2.00000 147 -4.0216 2.00000 148 -4.0163 2.00000 149 -3.8746 2.00000 150 -3.8502 2.00000 151 -3.7891 2.00000 152 -3.7887 2.00000 153 -3.5574 2.00000 154 -3.5022 2.00000 155 -2.5118 2.00000 156 -2.4877 2.00000 157 -2.3046 2.00000 158 -2.2529 2.00000 159 -2.0407 2.00000 160 -2.0308 2.00000 161 -1.0842 0.00000 162 -0.3578 0.00000 163 0.3769 0.00000 164 0.5953 0.00000 165 0.7371 0.00000 166 1.2827 0.00000 167 1.4593 0.00000 168 1.7038 0.00000 169 1.8728 0.00000 170 1.9279 0.00000 171 2.1787 0.00000 172 2.3454 0.00000 173 2.4590 0.00000 174 2.5058 0.00000 175 2.5767 0.00000 176 2.7062 0.00000 177 2.8658 0.00000 178 2.8811 0.00000 179 3.0308 0.00000 180 3.0744 0.00000 181 3.1058 0.00000 182 3.1620 0.00000 183 3.3185 0.00000 184 3.3579 0.00000 185 3.4163 0.00000 186 3.4814 0.00000 187 3.5228 0.00000 188 3.5560 0.00000 189 3.7747 0.00000 190 3.8674 0.00000 191 3.9719 0.00000 192 3.9826 0.00000 193 4.2326 0.00000 194 4.2801 0.00000 195 4.3449 0.00000 196 4.3723 0.00000 197 4.3762 0.00000 198 4.4942 0.00000 199 4.6231 0.00000 200 4.6382 0.00000 201 4.7487 0.00000 202 4.7799 0.00000 203 4.8825 0.00000 204 5.0129 0.00000 205 5.0464 0.00000 206 5.1008 0.00000 207 5.1394 0.00000 208 5.2529 0.00000 209 5.2629 0.00000 210 5.3544 0.00000 211 5.4049 0.00000 212 5.4137 0.00000 213 5.5800 0.00000 214 5.5818 0.00000 215 5.6649 0.00000 216 5.7010 0.00000 217 5.7413 0.00000 218 5.7564 0.00000 219 5.8124 0.00000 220 5.8243 0.00000 221 5.8811 0.00000 222 5.8968 0.00000 223 6.0090 0.00000 224 6.0414 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5686 2.00000 2 -28.5686 2.00000 3 -26.3113 2.00000 4 -26.3113 2.00000 5 -25.7102 2.00000 6 -25.7102 2.00000 7 -25.5898 2.00000 8 -25.5898 2.00000 9 -25.2699 2.00000 10 -25.2699 2.00000 11 -25.1327 2.00000 12 -25.1327 2.00000 13 -24.6612 2.00000 14 -24.6612 2.00000 15 -24.5351 2.00000 16 -24.5351 2.00000 17 -24.4259 2.00000 18 -24.4259 2.00000 19 -24.3781 2.00000 20 -24.3781 2.00000 21 -24.1298 2.00000 22 -24.1298 2.00000 23 -23.3545 2.00000 24 -23.3545 2.00000 25 -23.2583 2.00000 26 -23.2583 2.00000 27 -22.2165 2.00000 28 -22.2165 2.00000 29 -21.8860 2.00000 30 -21.8860 2.00000 31 -21.6910 2.00000 32 -21.6910 2.00000 33 -21.3044 2.00000 34 -21.3044 2.00000 35 -20.4429 2.00000 36 -20.4429 2.00000 37 -20.3625 2.00000 38 -20.3625 2.00000 39 -20.1567 2.00000 40 -20.1567 2.00000 41 -14.7356 2.00000 42 -14.7356 2.00000 43 -14.1305 2.00000 44 -14.1305 2.00000 45 -13.6751 2.00000 46 -13.6751 2.00000 47 -13.4971 2.00000 48 -13.4971 2.00000 49 -12.9498 2.00000 50 -12.9498 2.00000 51 -12.8487 2.00000 52 -12.8487 2.00000 53 -12.6845 2.00000 54 -12.6845 2.00000 55 -11.9394 2.00000 56 -11.9394 2.00000 57 -11.7163 2.00000 58 -11.7163 2.00000 59 -11.5256 2.00000 60 -11.5256 2.00000 61 -11.2892 2.00000 62 -11.2892 2.00000 63 -11.0210 2.00000 64 -11.0210 2.00000 65 -10.8516 2.00000 66 -10.8516 2.00000 67 -10.7905 2.00000 68 -10.7905 2.00000 69 -10.5790 2.00000 70 -10.5790 2.00000 71 -10.3626 2.00000 72 -10.3626 2.00000 73 -10.1383 2.00000 74 -10.1383 2.00000 75 -10.0844 2.00000 76 -10.0844 2.00000 77 -9.8727 2.00000 78 -9.8727 2.00000 79 -9.7805 2.00000 80 -9.7805 2.00000 81 -9.7139 2.00000 82 -9.7139 2.00000 83 -9.6182 2.00000 84 -9.6182 2.00000 85 -9.0354 2.00000 86 -9.0354 2.00000 87 -8.7332 2.00000 88 -8.7332 2.00000 89 -8.5390 2.00000 90 -8.5390 2.00000 91 -8.4837 2.00000 92 -8.4837 2.00000 93 -8.3385 2.00000 94 -8.3385 2.00000 95 -8.2243 2.00000 96 -8.2243 2.00000 97 -8.1686 2.00000 98 -8.1686 2.00000 99 -8.0526 2.00000 100 -8.0526 2.00000 101 -8.0105 2.00000 102 -8.0105 2.00000 103 -7.8895 2.00000 104 -7.8895 2.00000 105 -7.8095 2.00000 106 -7.8095 2.00000 107 -7.7681 2.00000 108 -7.7681 2.00000 109 -7.6522 2.00000 110 -7.6522 2.00000 111 -7.5488 2.00000 112 -7.5488 2.00000 113 -7.5195 2.00000 114 -7.5195 2.00000 115 -7.1584 2.00000 116 -7.1584 2.00000 117 -6.9169 2.00000 118 -6.9169 2.00000 119 -6.7765 2.00000 120 -6.7765 2.00000 121 -6.7410 2.00000 122 -6.7410 2.00000 123 -6.4980 2.00000 124 -6.4980 2.00000 125 -6.3623 2.00000 126 -6.3623 2.00000 127 -6.2647 2.00000 128 -6.2647 2.00000 129 -6.2288 2.00000 130 -6.2288 2.00000 131 -6.0646 2.00000 132 -6.0646 2.00000 133 -5.4049 2.00000 134 -5.4049 2.00000 135 -5.3345 2.00000 136 -5.3345 2.00000 137 -5.1029 2.00000 138 -5.1029 2.00000 139 -4.8633 2.00000 140 -4.8633 2.00000 141 -4.5601 2.00000 142 -4.5601 2.00000 143 -4.4016 2.00000 144 -4.4016 2.00000 145 -4.3440 2.00000 146 -4.3440 2.00000 147 -4.0091 2.00000 148 -4.0091 2.00000 149 -3.8571 2.00000 150 -3.8571 2.00000 151 -3.8078 2.00000 152 -3.8078 2.00000 153 -3.5337 2.00000 154 -3.5337 2.00000 155 -2.5044 2.00000 156 -2.5044 2.00000 157 -2.2809 2.00000 158 -2.2809 2.00000 159 -2.0338 2.00000 160 -2.0338 2.00000 161 -1.0031 0.00000 162 -1.0031 0.00000 163 0.4333 0.00000 164 0.4333 0.00000 165 1.2832 0.00000 166 1.2832 0.00000 167 1.5973 0.00000 168 1.5973 0.00000 169 1.9904 0.00000 170 1.9904 0.00000 171 2.2125 0.00000 172 2.2125 0.00000 173 2.5251 0.00000 174 2.5251 0.00000 175 2.6557 0.00000 176 2.6557 0.00000 177 2.8886 0.00000 178 2.8886 0.00000 179 2.9697 0.00000 180 2.9697 0.00000 181 3.0917 0.00000 182 3.0917 0.00000 183 3.2133 0.00000 184 3.2133 0.00000 185 3.4828 0.00000 186 3.4828 0.00000 187 3.5663 0.00000 188 3.5663 0.00000 189 3.6838 0.00000 190 3.6838 0.00000 191 3.8896 0.00000 192 3.8896 0.00000 193 4.2744 0.00000 194 4.2744 0.00000 195 4.3713 0.00000 196 4.3713 0.00000 197 4.4810 0.00000 198 4.4810 0.00000 199 4.6092 0.00000 200 4.6092 0.00000 201 4.8380 0.00000 202 4.8380 0.00000 203 4.9144 0.00000 204 4.9144 0.00000 205 5.0032 0.00000 206 5.0032 0.00000 207 5.2196 0.00000 208 5.2196 0.00000 209 5.2801 0.00000 210 5.2801 0.00000 211 5.4569 0.00000 212 5.4569 0.00000 213 5.5050 0.00000 214 5.5050 0.00000 215 5.6005 0.00000 216 5.6005 0.00000 217 5.7469 0.00000 218 5.7469 0.00000 219 5.8936 0.00000 220 5.8936 0.00000 221 5.9367 0.00000 222 5.9367 0.00000 223 6.0384 0.00000 224 6.0384 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5665 2.00000 2 -28.5665 2.00000 3 -26.3118 2.00000 4 -26.3095 2.00000 5 -25.7045 2.00000 6 -25.6905 2.00000 7 -25.6160 2.00000 8 -25.6036 2.00000 9 -25.2618 2.00000 10 -25.2498 2.00000 11 -25.1527 2.00000 12 -25.1513 2.00000 13 -24.7267 2.00000 14 -24.7191 2.00000 15 -24.5352 2.00000 16 -24.5332 2.00000 17 -24.4878 2.00000 18 -24.4724 2.00000 19 -24.2502 2.00000 20 -24.2492 2.00000 21 -24.1224 2.00000 22 -24.1212 2.00000 23 -23.3624 2.00000 24 -23.3501 2.00000 25 -23.2576 2.00000 26 -23.2573 2.00000 27 -22.2138 2.00000 28 -22.2119 2.00000 29 -21.9342 2.00000 30 -21.9196 2.00000 31 -21.6718 2.00000 32 -21.6388 2.00000 33 -21.3222 2.00000 34 -21.2695 2.00000 35 -20.4650 2.00000 36 -20.4207 2.00000 37 -20.3813 2.00000 38 -20.3700 2.00000 39 -20.1740 2.00000 40 -20.1285 2.00000 41 -14.7929 2.00000 42 -14.7696 2.00000 43 -14.1369 2.00000 44 -14.1247 2.00000 45 -13.7857 2.00000 46 -13.7746 2.00000 47 -13.4502 2.00000 48 -13.4252 2.00000 49 -13.1325 2.00000 50 -13.0984 2.00000 51 -12.8493 2.00000 52 -12.8153 2.00000 53 -12.5920 2.00000 54 -12.5830 2.00000 55 -11.8980 2.00000 56 -11.8146 2.00000 57 -11.7264 2.00000 58 -11.7017 2.00000 59 -11.4979 2.00000 60 -11.3438 2.00000 61 -11.3299 2.00000 62 -11.1830 2.00000 63 -11.0453 2.00000 64 -10.9807 2.00000 65 -10.8911 2.00000 66 -10.8615 2.00000 67 -10.8173 2.00000 68 -10.7056 2.00000 69 -10.6260 2.00000 70 -10.4368 2.00000 71 -10.3157 2.00000 72 -10.2492 2.00000 73 -10.1373 2.00000 74 -10.1330 2.00000 75 -10.0891 2.00000 76 -10.0473 2.00000 77 -10.0465 2.00000 78 -9.9980 2.00000 79 -9.7390 2.00000 80 -9.7368 2.00000 81 -9.7209 2.00000 82 -9.7135 2.00000 83 -9.5737 2.00000 84 -9.5652 2.00000 85 -9.1243 2.00000 86 -9.0727 2.00000 87 -8.7791 2.00000 88 -8.7765 2.00000 89 -8.6574 2.00000 90 -8.5915 2.00000 91 -8.3958 2.00000 92 -8.3640 2.00000 93 -8.3329 2.00000 94 -8.3160 2.00000 95 -8.2471 2.00000 96 -8.2201 2.00000 97 -8.1662 2.00000 98 -8.1608 2.00000 99 -8.1419 2.00000 100 -8.1037 2.00000 101 -8.0306 2.00000 102 -8.0144 2.00000 103 -7.9181 2.00000 104 -7.8889 2.00000 105 -7.8117 2.00000 106 -7.8101 2.00000 107 -7.7134 2.00000 108 -7.6951 2.00000 109 -7.6838 2.00000 110 -7.6256 2.00000 111 -7.6116 2.00000 112 -7.5458 2.00000 113 -7.5258 2.00000 114 -7.4834 2.00000 115 -7.2500 2.00000 116 -7.0936 2.00000 117 -7.0282 2.00000 118 -6.8165 2.00000 119 -6.8103 2.00000 120 -6.7621 2.00000 121 -6.7534 2.00000 122 -6.6926 2.00000 123 -6.5221 2.00000 124 -6.4318 2.00000 125 -6.4166 2.00000 126 -6.3467 2.00000 127 -6.3443 2.00000 128 -6.2760 2.00000 129 -6.2321 2.00000 130 -6.2320 2.00000 131 -6.1275 2.00000 132 -6.1245 2.00000 133 -5.5093 2.00000 134 -5.4199 2.00000 135 -5.3479 2.00000 136 -5.2723 2.00000 137 -5.0857 2.00000 138 -5.0579 2.00000 139 -4.9172 2.00000 140 -4.8718 2.00000 141 -4.6004 2.00000 142 -4.5104 2.00000 143 -4.4775 2.00000 144 -4.4010 2.00000 145 -4.3260 2.00000 146 -4.3176 2.00000 147 -4.0147 2.00000 148 -4.0102 2.00000 149 -3.9011 2.00000 150 -3.8339 2.00000 151 -3.8011 2.00000 152 -3.7962 2.00000 153 -3.5407 2.00000 154 -3.5040 2.00000 155 -2.5199 2.00000 156 -2.4867 2.00000 157 -2.3179 2.00000 158 -2.2353 2.00000 159 -2.0456 2.00000 160 -2.0217 2.00000 161 -0.7643 0.00000 162 -0.7017 0.00000 163 0.3189 0.00000 164 0.3277 0.00000 165 1.0528 0.00000 166 1.0556 0.00000 167 1.5500 0.00000 168 1.7299 0.00000 169 2.0553 0.00000 170 2.1030 0.00000 171 2.2620 0.00000 172 2.3475 0.00000 173 2.4197 0.00000 174 2.5524 0.00000 175 2.7019 0.00000 176 2.7265 0.00000 177 2.8017 0.00000 178 2.9139 0.00000 179 3.0524 0.00000 180 3.1138 0.00000 181 3.1160 0.00000 182 3.1572 0.00000 183 3.2652 0.00000 184 3.3010 0.00000 185 3.3570 0.00000 186 3.4679 0.00000 187 3.5287 0.00000 188 3.5728 0.00000 189 3.6588 0.00000 190 3.7041 0.00000 191 3.9481 0.00000 192 3.9734 0.00000 193 4.1524 0.00000 194 4.1617 0.00000 195 4.2992 0.00000 196 4.4039 0.00000 197 4.5296 0.00000 198 4.5401 0.00000 199 4.6616 0.00000 200 4.6815 0.00000 201 4.7840 0.00000 202 4.8256 0.00000 203 4.8705 0.00000 204 4.9453 0.00000 205 4.9478 0.00000 206 4.9997 0.00000 207 5.0899 0.00000 208 5.1728 0.00000 209 5.1906 0.00000 210 5.3286 0.00000 211 5.4192 0.00000 212 5.4681 0.00000 213 5.5718 0.00000 214 5.5923 0.00000 215 5.6197 0.00000 216 5.6361 0.00000 217 5.6654 0.00000 218 5.7224 0.00000 219 5.7678 0.00000 220 5.8392 0.00000 221 5.8472 0.00000 222 5.9081 0.00000 223 5.9213 0.00000 224 5.9686 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.023 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.023 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.010 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288870 Edisp (eV): -5.36183 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79815.17409 80246.88999-86782.32288 -377.21756 361.42004 333.90109 Hartree 84589.13556 84919.82197-78990.92810 -205.46105 171.88697 200.33898 E(xc) -1470.88314 -1470.22368 -1473.74289 -0.87418 1.00475 0.89884 Local ************************161409.48102 552.05244 -494.35598 -508.21946 n-local -843.28409 -834.84690 -857.49601 -2.31116 0.41977 0.83947 augment 207.57865 208.35937 219.86320 1.94718 -2.55161 -1.55589 Kinetic 6076.63180 6073.62192 6265.84607 32.02668 -37.47217 -26.48077 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81366 -6.68055 -5.93583 0.12390 -0.07871 -0.01633 ------------------------------------------------------------------------------------- Total 3.81748 0.80496 -2.49676 0.28624 0.27308 -0.29406 in kB 3.29526 0.69484 -2.15521 0.24708 0.23572 -0.25384 external pressure = 0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.408E+01 0.331E+00 0.147E+03 -.327E+01 -.552E-02 -.148E+03 -.838E+00 -.321E+00 0.140E+01 0.108E-04 0.338E-05 -.818E-03 0.408E+01 0.331E+00 0.147E+03 -.327E+01 -.552E-02 -.148E+03 -.838E+00 -.321E+00 0.140E+01 0.108E-04 0.338E-05 -.818E-03 -.186E+01 0.103E+01 -.283E+03 0.166E+01 -.166E+01 0.282E+03 0.201E+00 0.655E+00 0.110E+01 -.203E-03 -.106E-03 -.430E-03 -.186E+01 0.103E+01 -.283E+03 0.166E+01 -.166E+01 0.282E+03 0.201E+00 0.655E+00 0.110E+01 -.203E-03 -.106E-03 -.430E-03 -.566E+01 -.492E+01 -.293E+03 0.463E+01 0.650E+01 0.287E+03 0.104E+01 -.156E+01 0.591E+01 -.747E-03 -.486E-03 0.141E-02 0.255E+01 0.408E+01 0.996E+03 -.370E+01 -.695E+01 -.100E+04 0.117E+01 0.283E+01 0.578E+01 0.219E-02 -.520E-03 -.720E-03 -.566E+01 -.492E+01 -.293E+03 0.463E+01 0.650E+01 0.287E+03 0.104E+01 -.156E+01 0.591E+01 -.747E-03 -.486E-03 0.141E-02 0.255E+01 0.408E+01 0.996E+03 -.370E+01 -.695E+01 -.100E+04 0.117E+01 0.283E+01 0.578E+01 0.219E-02 -.520E-03 -.720E-03 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.909E+01 -.897E-03 -.133E-02 0.252E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.334E+02 -.251E+02 0.205E+02 0.485E-02 -.420E-02 -.168E-02 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.909E+01 -.897E-03 -.133E-02 0.252E-02 0.210E+03 -.140E+03 0.115E+04 -.243E+03 0.165E+03 -.117E+04 0.334E+02 -.251E+02 0.205E+02 0.485E-02 -.420E-02 -.168E-02 -.648E+01 -.847E+02 -.872E+03 0.745E+01 0.949E+02 0.903E+03 -.977E+00 -.102E+02 -.305E+02 -.760E-03 -.131E-02 0.862E-03 -.207E+02 0.236E+03 0.125E+04 0.248E+02 -.279E+03 -.128E+04 -.409E+01 0.425E+02 0.320E+02 0.228E-02 0.206E-03 0.221E-02 -.648E+01 -.847E+02 -.872E+03 0.745E+01 0.949E+02 0.903E+03 -.977E+00 -.102E+02 -.305E+02 -.760E-03 -.131E-02 0.862E-03 -.207E+02 0.236E+03 0.125E+04 0.248E+02 -.279E+03 -.128E+04 -.409E+01 0.425E+02 0.320E+02 0.228E-02 0.206E-03 0.221E-02 -.309E+01 -.208E+03 0.223E+02 0.343E+01 0.249E+03 -.520E+02 -.358E+00 -.416E+02 0.298E+02 -.503E-04 -.646E-03 0.106E-02 0.647E+02 0.997E+02 0.475E+03 -.704E+02 -.113E+03 -.445E+03 0.570E+01 0.134E+02 -.298E+02 0.203E-04 0.528E-03 -.213E-02 -.309E+01 -.208E+03 0.223E+02 0.343E+01 0.249E+03 -.520E+02 -.358E+00 -.416E+02 0.298E+02 -.503E-04 -.646E-03 0.106E-02 0.647E+02 0.997E+02 0.475E+03 -.704E+02 -.113E+03 -.445E+03 0.570E+01 0.134E+02 -.298E+02 0.203E-04 0.528E-03 -.213E-02 0.176E+03 0.140E+03 -.217E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.965E+01 0.972E-03 0.484E-03 0.843E-03 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.716E+01 0.477E-03 -.137E-03 -.169E-02 0.176E+03 0.140E+03 -.217E+03 -.210E+03 -.166E+03 0.208E+03 0.346E+02 0.261E+02 0.965E+01 0.972E-03 0.484E-03 0.843E-03 -.233E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.716E+01 0.477E-03 -.137E-03 -.169E-02 -.949E+01 -.166E+02 0.199E+03 -.369E+01 0.985E+01 -.235E+03 0.132E+02 0.673E+01 0.356E+02 0.133E-02 0.970E-03 0.509E-03 0.216E+02 0.265E+02 0.607E+03 -.129E+02 -.375E+02 -.579E+03 -.877E+01 0.110E+02 -.275E+02 0.282E-02 -.223E-02 -.464E-02 -.949E+01 -.166E+02 0.199E+03 -.369E+01 0.985E+01 -.235E+03 0.132E+02 0.673E+01 0.356E+02 0.133E-02 0.970E-03 0.509E-03 0.216E+02 0.265E+02 0.607E+03 -.129E+02 -.375E+02 -.579E+03 -.877E+01 0.110E+02 -.275E+02 0.282E-02 -.223E-02 -.464E-02 -.330E+02 0.429E+02 0.957E+02 0.675E+02 -.563E+02 -.748E+02 -.344E+02 0.134E+02 -.209E+02 -.184E-02 -.482E-02 -.221E-02 0.479E+02 -.545E+02 0.757E+03 -.725E+02 0.635E+02 -.748E+03 0.246E+02 -.906E+01 -.890E+01 0.115E-02 -.836E-03 -.327E-02 -.330E+02 0.429E+02 0.957E+02 0.675E+02 -.563E+02 -.748E+02 -.344E+02 0.134E+02 -.209E+02 -.184E-02 -.482E-02 -.221E-02 0.479E+02 -.545E+02 0.757E+03 -.725E+02 0.635E+02 -.748E+03 0.246E+02 -.906E+01 -.890E+01 0.115E-02 -.836E-03 -.327E-02 0.535E+02 -.299E+02 0.179E+03 -.752E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.291E+02 0.378E-02 0.122E-02 0.894E-04 -.551E+02 -.125E+02 0.509E+03 0.407E+02 -.518E+00 -.482E+03 0.144E+02 0.130E+02 -.265E+02 0.362E-02 0.822E-03 -.458E-03 0.535E+02 -.299E+02 0.179E+03 -.752E+02 0.406E+02 -.150E+03 0.217E+02 -.108E+02 -.291E+02 0.378E-02 0.122E-02 0.894E-04 -.551E+02 -.125E+02 0.509E+03 0.407E+02 -.518E+00 -.482E+03 0.144E+02 0.130E+02 -.265E+02 0.362E-02 0.822E-03 -.458E-03 0.248E+00 -.464E+01 -.773E+03 -.179E+02 0.651E+01 0.801E+03 0.177E+02 -.187E+01 -.280E+02 -.194E-02 0.136E-02 -.443E-03 0.375E+02 0.136E+01 -.109E+04 -.575E+02 0.148E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.174E-02 -.302E-02 -.380E-02 0.248E+00 -.464E+01 -.773E+03 -.179E+02 0.651E+01 0.801E+03 0.177E+02 -.187E+01 -.280E+02 -.194E-02 0.136E-02 -.443E-03 0.375E+02 0.136E+01 -.109E+04 -.575E+02 0.148E+02 0.112E+04 0.200E+02 -.161E+02 -.293E+02 -.174E-02 -.302E-02 -.380E-02 0.124E+01 -.629E+00 -.772E+03 0.159E+02 0.322E+01 0.799E+03 -.172E+02 -.259E+01 -.267E+02 -.289E-02 -.964E-03 -.240E-02 -.346E+02 0.988E+01 -.109E+04 0.560E+02 0.802E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.386E-02 0.276E-02 -.666E-03 0.124E+01 -.629E+00 -.772E+03 0.159E+02 0.322E+01 0.799E+03 -.172E+02 -.259E+01 -.267E+02 -.289E-02 -.964E-03 -.240E-02 -.346E+02 0.988E+01 -.109E+04 0.560E+02 0.802E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.386E-02 0.276E-02 -.666E-03 -.430E+02 -.164E+02 -.111E+04 0.763E+02 0.115E+02 0.109E+04 -.332E+02 0.487E+01 0.257E+02 -.765E-02 0.617E-02 -.451E-02 0.414E+01 -.675E+01 -.400E+03 -.274E+01 0.210E+02 0.425E+03 -.140E+01 -.143E+02 -.254E+02 -.136E-02 0.436E-03 0.194E-02 -.430E+02 -.164E+02 -.111E+04 0.763E+02 0.115E+02 0.109E+04 -.332E+02 0.487E+01 0.257E+02 -.765E-02 0.617E-02 -.451E-02 0.414E+01 -.675E+01 -.400E+03 -.274E+01 0.210E+02 0.425E+03 -.140E+01 -.143E+02 -.254E+02 -.136E-02 0.436E-03 0.194E-02 0.121E+02 -.540E+02 -.235E+02 -.142E+02 0.604E+02 0.284E+02 0.209E+01 -.641E+01 -.494E+01 0.149E-04 0.179E-03 0.157E-03 0.194E+01 0.124E+02 0.173E+03 -.133E+00 -.154E+02 -.178E+03 -.180E+01 0.290E+01 0.435E+01 -.588E-04 0.121E-03 -.183E-03 0.121E+02 -.540E+02 -.235E+02 -.142E+02 0.604E+02 0.284E+02 0.209E+01 -.641E+01 -.494E+01 0.149E-04 0.179E-03 0.157E-03 0.194E+01 0.124E+02 0.173E+03 -.133E+00 -.154E+02 -.178E+03 -.180E+01 0.290E+01 0.435E+01 -.588E-04 0.121E-03 -.183E-03 -.487E+02 0.279E+02 -.641E+01 0.549E+02 -.322E+02 0.995E+01 -.610E+01 0.425E+01 -.352E+01 0.213E-03 -.610E-04 0.124E-03 0.421E+02 -.245E+02 0.144E+03 -.476E+02 0.296E+02 -.146E+03 0.543E+01 -.508E+01 0.274E+01 -.346E-03 0.294E-03 -.639E-03 -.487E+02 0.279E+02 -.641E+01 0.549E+02 -.322E+02 0.995E+01 -.610E+01 0.425E+01 -.352E+01 0.213E-03 -.610E-04 0.124E-03 0.421E+02 -.245E+02 0.144E+03 -.476E+02 0.296E+02 -.146E+03 0.543E+01 -.508E+01 0.274E+01 -.346E-03 0.294E-03 -.639E-03 0.567E+02 0.466E+02 0.667E+02 -.627E+02 -.512E+02 -.704E+02 0.591E+01 0.453E+01 0.375E+01 0.701E-04 -.108E-03 -.970E-04 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.376E+01 -.605E+00 0.253E-03 0.806E-04 -.515E-03 0.567E+02 0.466E+02 0.667E+02 -.627E+02 -.512E+02 -.704E+02 0.591E+01 0.453E+01 0.375E+01 0.701E-04 -.108E-03 -.970E-04 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.376E+01 -.605E+00 0.253E-03 0.806E-04 -.515E-03 0.250E+02 -.609E+02 0.184E+02 -.277E+02 0.686E+02 -.185E+02 0.273E+01 -.761E+01 0.155E+00 -.185E-03 0.604E-04 -.108E-03 -.109E+02 0.250E+02 0.191E+03 0.117E+02 -.307E+02 -.195E+03 -.815E+00 0.570E+01 0.454E+01 0.514E-04 -.244E-03 -.628E-03 0.250E+02 -.609E+02 0.184E+02 -.277E+02 0.686E+02 -.185E+02 0.273E+01 -.761E+01 0.155E+00 -.185E-03 0.604E-04 -.108E-03 -.109E+02 0.250E+02 0.191E+03 0.117E+02 -.307E+02 -.195E+03 -.815E+00 0.570E+01 0.454E+01 0.514E-04 -.244E-03 -.628E-03 -.699E+02 -.155E+02 0.691E+02 0.774E+02 0.164E+02 -.717E+02 -.751E+01 -.824E+00 0.259E+01 -.295E-03 0.347E-04 -.191E-03 -.337E+00 -.342E+01 0.159E+03 -.286E+01 0.398E+01 -.164E+03 0.319E+01 -.553E+00 0.459E+01 -.601E-04 0.124E-03 -.617E-03 -.699E+02 -.155E+02 0.691E+02 0.774E+02 0.164E+02 -.717E+02 -.751E+01 -.824E+00 0.259E+01 -.295E-03 0.347E-04 -.191E-03 -.337E+00 -.342E+01 0.159E+03 -.286E+01 0.398E+01 -.164E+03 0.319E+01 -.553E+00 0.459E+01 -.601E-04 0.124E-03 -.617E-03 0.284E+02 0.265E+02 0.811E+02 -.305E+02 -.304E+02 -.848E+02 0.208E+01 0.383E+01 0.370E+01 0.297E-04 -.117E-03 -.576E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.167E+01 -.399E-03 -.200E-03 -.284E-03 0.284E+02 0.265E+02 0.811E+02 -.305E+02 -.304E+02 -.848E+02 0.208E+01 0.383E+01 0.370E+01 0.297E-04 -.117E-03 -.576E-03 -.609E+02 -.335E+02 0.113E+03 0.679E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.167E+01 -.399E-03 -.200E-03 -.284E-03 0.220E+01 -.204E+02 -.432E+02 -.331E+01 0.246E+02 0.376E+02 0.113E+01 -.424E+01 0.563E+01 -.256E-04 -.523E-04 0.364E-03 0.185E+02 0.614E+02 -.145E+03 -.190E+02 -.686E+02 0.142E+03 0.483E+00 0.710E+01 0.276E+01 -.361E-04 -.128E-03 -.193E-03 0.220E+01 -.204E+02 -.432E+02 -.331E+01 0.246E+02 0.376E+02 0.113E+01 -.424E+01 0.563E+01 -.256E-04 -.523E-04 0.364E-03 0.185E+02 0.614E+02 -.145E+03 -.190E+02 -.686E+02 0.142E+03 0.483E+00 0.710E+01 0.276E+01 -.361E-04 -.128E-03 -.193E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.617E+01 0.402E+01 0.139E+01 -.463E-04 0.101E-03 0.138E-04 -.491E+02 -.200E+02 -.149E+03 0.553E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.314E+01 0.254E-03 -.115E-03 -.352E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.617E+01 0.402E+01 0.139E+01 -.463E-04 0.101E-03 0.138E-04 -.491E+02 -.200E+02 -.149E+03 0.553E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.314E+01 0.254E-03 -.115E-03 -.352E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.607E+01 0.405E+01 0.140E+01 -.167E-03 -.126E-03 0.224E-04 0.513E+02 -.173E+02 -.148E+03 -.577E+02 0.196E+02 0.144E+03 0.645E+01 -.228E+01 0.321E+01 0.260E-03 -.102E-04 0.685E-04 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.607E+01 0.405E+01 0.140E+01 -.167E-03 -.126E-03 0.224E-04 0.513E+02 -.173E+02 -.148E+03 -.577E+02 0.196E+02 0.144E+03 0.645E+01 -.228E+01 0.321E+01 0.260E-03 -.102E-04 0.685E-04 -.288E+01 -.148E+02 -.443E+02 0.401E+01 0.187E+02 0.389E+02 -.114E+01 -.387E+01 0.540E+01 -.699E-04 0.136E-03 -.953E-04 -.141E+02 0.664E+02 -.155E+03 0.142E+02 -.739E+02 0.153E+03 -.171E+00 0.750E+01 0.201E+01 -.147E-03 0.231E-03 -.221E-03 -.288E+01 -.148E+02 -.443E+02 0.401E+01 0.187E+02 0.389E+02 -.114E+01 -.387E+01 0.540E+01 -.699E-04 0.136E-03 -.953E-04 -.141E+02 0.664E+02 -.155E+03 0.142E+02 -.739E+02 0.153E+03 -.171E+00 0.750E+01 0.201E+01 -.147E-03 0.231E-03 -.221E-03 0.451E+02 -.677E+02 -.196E+03 -.498E+02 0.747E+02 0.196E+03 0.473E+01 -.692E+01 -.395E+00 -.347E-03 0.148E-03 -.571E-03 0.391E+02 0.104E+02 -.327E+01 -.458E+02 -.120E+02 -.880E+00 0.668E+01 0.150E+01 0.411E+01 0.291E-04 0.354E-04 0.362E-03 0.451E+02 -.677E+02 -.196E+03 -.498E+02 0.747E+02 0.196E+03 0.473E+01 -.692E+01 -.395E+00 -.347E-03 0.148E-03 -.571E-03 0.391E+02 0.104E+02 -.327E+01 -.458E+02 -.120E+02 -.880E+00 0.668E+01 0.150E+01 0.411E+01 0.291E-04 0.354E-04 0.362E-03 0.194E+02 0.478E+02 -.249E+03 -.214E+02 -.529E+02 0.255E+03 0.198E+01 0.517E+01 -.639E+01 -.388E-03 -.239E-03 -.162E-03 -.333E+02 0.204E+02 -.553E+01 0.396E+02 -.229E+02 0.152E+01 -.632E+01 0.255E+01 0.397E+01 0.156E-04 -.640E-04 0.306E-03 0.194E+02 0.478E+02 -.249E+03 -.214E+02 -.529E+02 0.255E+03 0.198E+01 0.517E+01 -.639E+01 -.388E-03 -.239E-03 -.162E-03 -.333E+02 0.204E+02 -.553E+01 0.396E+02 -.229E+02 0.152E+01 -.632E+01 0.255E+01 0.397E+01 0.156E-04 -.640E-04 0.306E-03 ----------------------------------------------------------------------------------------------- 0.103E+02 0.189E+02 0.161E+03 -.476E-12 -.522E-12 0.884E-13 -.103E+02 -.189E+02 -.161E+03 -.366E-02 -.111E-01 -.449E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11888 -0.17237 15.15705 -0.009101 0.012996 0.002293 3.48636 4.77792 15.15705 -0.009101 0.012996 0.002293 6.86600 9.14465 21.21877 -0.007886 0.022286 0.009631 3.26076 4.19435 21.21877 -0.007886 0.022286 0.009631 3.20019 8.19380 19.00271 0.014184 0.016847 0.016095 3.95189 1.48650 12.68406 0.022586 -0.033606 0.001618 6.80542 3.24351 19.00271 0.014184 0.016847 0.016095 0.34666 6.43680 12.68406 0.022586 -0.033606 0.001618 0.83502 2.44159 18.81013 -0.003417 -0.014559 0.000890 6.46103 7.35445 12.31142 -0.016197 0.007995 -0.028486 4.44026 7.39188 18.81013 -0.003417 -0.014559 0.000890 2.85579 2.40416 12.31142 -0.016197 0.007995 -0.028486 3.24255 8.71378 20.48793 -0.003112 0.006178 -0.011548 4.06989 0.30616 11.86097 0.003082 -0.002439 0.015670 6.84778 3.76348 20.48793 -0.003112 0.006178 -0.011548 0.46466 5.25645 11.86097 0.003082 -0.002439 0.015670 3.13048 9.36483 18.15792 -0.006975 -0.009701 0.014122 3.67219 1.00237 14.15594 0.006432 0.006180 0.015198 6.73572 4.41453 18.15792 -0.006975 -0.009701 0.014122 0.06696 5.95267 14.15594 0.006432 0.006180 0.015198 2.02497 7.30016 18.88783 -0.002719 -0.000760 -0.014273 5.24484 2.26826 12.76642 -0.013568 0.005192 0.001171 5.63021 2.34986 18.88783 -0.002719 -0.000760 -0.014273 1.63960 7.21855 12.76642 -0.013568 0.005192 0.001171 1.19851 0.62978 16.58011 0.007718 -0.004786 0.003614 5.53773 8.73374 14.20368 0.001461 0.014952 0.066433 4.80374 5.58008 16.58011 0.007718 -0.004786 0.003614 1.93250 3.78344 14.20368 0.001461 0.014952 0.066433 1.91395 5.05103 16.64859 0.031947 -0.008592 0.001110 4.96244 4.64485 13.85294 0.006753 -0.028375 -0.010429 5.51918 0.10073 16.64859 0.031947 -0.008592 0.001110 1.35721 9.59514 13.85294 0.006753 -0.028375 -0.010429 0.62180 7.74002 15.90269 -0.014691 0.021548 0.013642 6.77904 1.87277 14.72641 0.026427 -0.007077 0.041789 4.22704 2.78972 15.90269 -0.014691 0.021548 0.013642 3.17380 6.82306 14.72641 0.026427 -0.007077 0.041789 1.20105 0.58756 20.67935 0.027911 -0.014621 0.004857 1.15667 7.85427 21.96918 0.016836 0.020355 -0.005090 4.80629 5.53786 20.67935 0.027911 -0.014621 0.004857 4.76190 2.90397 21.96918 0.016836 0.020355 -0.005090 1.68206 5.50228 20.69666 -0.009126 -0.002755 0.022461 1.75971 2.93525 21.97985 -0.006171 0.002538 -0.000637 5.28729 0.55198 20.69666 -0.009126 -0.002755 0.022461 5.36494 7.88554 21.97985 -0.006171 0.002538 -0.000637 3.24813 5.19613 23.11731 -0.008080 -0.005250 -0.002065 3.25500 3.39564 19.38445 0.006908 0.001819 0.005935 6.85337 0.24584 23.11731 -0.008080 -0.005250 -0.002065 6.86023 8.34593 19.38445 0.006908 0.001819 0.005935 0.96817 1.36668 17.17245 -0.004817 0.008764 0.002952 5.88682 8.18665 13.38262 0.015599 -0.027877 -0.044097 4.57340 6.31698 17.17245 -0.004817 0.008764 0.002952 2.28159 3.23636 13.38262 0.015599 -0.027877 -0.044097 1.91933 0.13696 17.01952 -0.003701 -0.006811 0.006585 4.86735 9.36917 13.85457 -0.010590 0.013146 -0.034058 5.52457 5.08726 17.01952 -0.003701 -0.006811 0.006585 1.26211 4.41887 13.85457 -0.010590 0.013146 -0.034058 1.20955 4.53683 16.20880 -0.023492 -0.012251 -0.020865 5.82229 5.14950 13.92975 -0.003187 -0.008441 -0.005907 4.81479 9.48712 16.20880 -0.023492 -0.012251 -0.020865 2.21706 0.19921 13.92975 -0.003187 -0.008441 -0.005907 1.56767 5.97154 16.61853 -0.003848 0.025252 -0.001475 5.08898 3.85999 13.24434 0.008229 0.025641 0.019255 5.17290 1.02125 16.61853 -0.003848 0.025252 -0.001475 1.48375 8.81029 13.24434 0.008229 0.025641 0.019255 1.54814 7.83779 15.57972 0.001304 0.000688 -0.007867 6.18590 1.98725 13.87459 -0.020090 -0.000457 -0.032224 5.15338 2.88750 15.57972 0.001304 0.000688 -0.007867 2.58066 6.93754 13.87459 -0.020090 -0.000457 -0.032224 0.27412 7.04020 15.20799 0.001091 -0.006266 -0.001193 0.41011 2.33488 14.51325 0.006329 0.003942 -0.001064 3.87936 2.08991 15.20799 0.001091 -0.006266 -0.001193 4.01535 7.28518 14.51325 0.006329 0.003942 -0.001064 1.05039 1.18303 19.88034 -0.001743 0.005656 -0.011525 1.10207 6.93364 21.59817 0.006929 -0.016285 -0.008399 4.65562 6.13332 19.88034 -0.001743 0.005656 -0.011525 4.70730 1.98335 21.59817 0.006929 -0.016285 -0.008399 2.01852 0.05239 20.48163 -0.017893 0.006788 0.001981 1.99681 8.17336 21.52975 -0.010012 -0.006930 0.017935 5.62376 5.00269 20.48163 -0.017893 0.006788 0.001981 5.60205 3.22306 21.52975 -0.010012 -0.006930 0.017935 0.87007 4.95756 20.49721 -0.000086 -0.005270 -0.008623 0.91228 3.22698 21.54565 0.008055 -0.006635 0.002488 4.47531 0.00727 20.49721 -0.000086 -0.005270 -0.008623 4.51752 8.17728 21.54565 0.008055 -0.006635 0.002488 1.84512 6.08962 19.88272 0.004820 0.005715 -0.030298 1.77692 1.98193 21.70903 -0.008481 0.003131 0.009905 5.45035 1.13932 19.88272 0.004820 0.005715 -0.030298 5.38215 6.93222 21.70903 -0.008481 0.003131 0.009905 2.68272 5.98746 23.18146 -0.005826 0.009542 -0.003679 2.43547 3.20247 18.87302 0.001329 -0.005728 -0.012841 6.28796 1.03716 23.18146 -0.005826 0.009542 -0.003679 6.04071 8.15276 18.87302 0.001329 -0.005728 -0.012841 -0.60672 -0.33193 23.85903 -0.005699 -0.006660 0.002626 0.43719 8.02161 18.88400 -0.005423 -0.005016 -0.003614 2.99852 4.61836 23.85903 -0.005699 -0.006660 0.002626 4.04243 3.07132 18.88400 -0.005423 -0.005016 -0.003614 ----------------------------------------------------------------------------------- total drift: 0.003046 0.001388 0.004689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8311289043 eV energy without entropy= -504.8311289043 energy(sigma->0) = -504.83112890 d Force = 0.3592718E-03[ 0.274E-03, 0.444E-03] d Energy = 0.3743958E-03-0.151E-04 d Force =-0.1112219E+02[-0.111E+02,-0.111E+02] d Ewald =-0.1112219E+02-0.280E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2849011E-02 (-0.1167971E+00) number of electron 319.9999997 magnetization augmentation part 24.2915319 magnetization free energy = -0.499466449938E+03 energy without entropy= -0.499466449938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2310068E-02 (-0.2457665E-02) number of electron 319.9999997 magnetization augmentation part 24.2903704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 0.9141 free energy = -0.499468760007E+03 energy without entropy= -0.499468760007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9529825E-04 (-0.4635159E-04) number of electron 319.9999997 magnetization augmentation part 24.2912606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 0.9376 2.1510 free energy = -0.499468664708E+03 energy without entropy= -0.499468664708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7818860E-05 (-0.5098517E-04) number of electron 319.9999997 magnetization augmentation part 24.2917435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.2622 0.8839 0.8839 free energy = -0.499468656890E+03 energy without entropy= -0.499468656890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3488203E-05 (-0.1035927E-04) number of electron 319.9999997 magnetization augmentation part 24.2914655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.4854 0.8885 0.9667 0.9667 free energy = -0.499468653401E+03 energy without entropy= -0.499468653401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 436( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3478272E-05 (-0.1305544E-05) number of electron 319.9999997 magnetization augmentation part 24.2914655 magnetization free energy = -0.499468656880E+03 energy without entropy= -0.499468656880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6747 2 -41.6747 3 -44.6673 4 -44.6673 5-100.1230 6 -96.1226 7-100.1230 8 -96.1226 9 -79.8837 10 -75.7888 11 -79.8837 12 -75.7888 13 -80.2251 14 -75.4107 15 -80.2251 16 -75.4107 17 -79.4651 18 -76.2221 19 -79.4651 20 -76.2221 21 -79.8104 22 -76.0317 23 -79.8104 24 -76.0317 25 -78.5699 26 -77.1803 27 -78.5699 28 -77.1803 29 -78.5518 30 -76.6856 31 -78.5518 32 -76.6856 33 -77.5738 34 -77.3565 35 -77.5738 36 -77.3565 37 -80.8106 38 -80.7535 39 -80.8106 40 -80.7535 41 -80.7609 42 -80.6418 43 -80.7609 44 -80.6418 45 -81.6104 46 -79.9382 47 -81.6104 48 -79.9382 49 -42.5365 50 -39.4364 51 -42.5365 52 -39.4364 53 -42.3149 54 -40.7011 55 -42.3149 56 -40.7011 57 -42.3654 58 -39.9251 59 -42.3654 60 -39.9251 61 -42.1171 62 -39.8328 63 -42.1171 64 -39.8328 65 -41.4271 66 -39.7285 67 -41.4271 68 -39.7285 69 -40.0163 70 -41.0976 71 -40.0163 72 -41.0976 73 -43.7905 74 -44.2313 75 -43.7905 76 -44.2313 77 -44.1739 78 -44.1222 79 -44.1739 80 -44.1222 81 -44.1227 82 -44.1244 83 -44.1227 84 -44.1244 85 -43.5660 86 -44.1308 87 -43.5660 88 -44.1308 89 -45.4117 90 -43.3433 91 -45.4117 92 -43.3433 93 -45.4388 94 -43.2699 95 -45.4388 96 -43.2699 E-fermi : -1.7292 XC(G=0): -4.2159 alpha+bet : -3.1374 Fermi energy: -1.7292037812 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5762 2.00000 2 -28.5580 2.00000 3 -26.3166 2.00000 4 -26.3044 2.00000 5 -25.7677 2.00000 6 -25.6702 2.00000 7 -25.5772 2.00000 8 -25.4954 2.00000 9 -25.4767 2.00000 10 -25.2407 2.00000 11 -25.1289 2.00000 12 -25.0781 2.00000 13 -24.6648 2.00000 14 -24.6586 2.00000 15 -24.5524 2.00000 16 -24.5305 2.00000 17 -24.4346 2.00000 18 -24.4133 2.00000 19 -24.3847 2.00000 20 -24.3715 2.00000 21 -24.1812 2.00000 22 -24.0827 2.00000 23 -23.3652 2.00000 24 -23.3378 2.00000 25 -23.2588 2.00000 26 -23.2541 2.00000 27 -22.2151 2.00000 28 -22.2145 2.00000 29 -21.8875 2.00000 30 -21.8833 2.00000 31 -21.7364 2.00000 32 -21.6562 2.00000 33 -21.3607 2.00000 34 -21.2499 2.00000 35 -20.4902 2.00000 36 -20.4197 2.00000 37 -20.3865 2.00000 38 -20.3556 2.00000 39 -20.1841 2.00000 40 -20.1168 2.00000 41 -14.8769 2.00000 42 -14.4919 2.00000 43 -14.1448 2.00000 44 -14.1171 2.00000 45 -13.9032 2.00000 46 -13.7871 2.00000 47 -13.5326 2.00000 48 -13.1965 2.00000 49 -12.9955 2.00000 50 -12.8788 2.00000 51 -12.8788 2.00000 52 -12.8735 2.00000 53 -12.6604 2.00000 54 -12.6287 2.00000 55 -12.0670 2.00000 56 -11.8881 2.00000 57 -11.8399 2.00000 58 -11.7006 2.00000 59 -11.6550 2.00000 60 -11.3241 2.00000 61 -11.2897 2.00000 62 -11.2578 2.00000 63 -11.1184 2.00000 64 -10.9858 2.00000 65 -10.8625 2.00000 66 -10.7809 2.00000 67 -10.7708 2.00000 68 -10.7146 2.00000 69 -10.6142 2.00000 70 -10.5481 2.00000 71 -10.4207 2.00000 72 -10.3257 2.00000 73 -10.2291 2.00000 74 -10.1083 2.00000 75 -10.0629 2.00000 76 -10.0623 2.00000 77 -10.0453 2.00000 78 -9.8023 2.00000 79 -9.7824 2.00000 80 -9.7626 2.00000 81 -9.7536 2.00000 82 -9.6762 2.00000 83 -9.6509 2.00000 84 -9.5281 2.00000 85 -9.2067 2.00000 86 -8.9092 2.00000 87 -8.8069 2.00000 88 -8.6978 2.00000 89 -8.5585 2.00000 90 -8.5194 2.00000 91 -8.4891 2.00000 92 -8.3957 2.00000 93 -8.3864 2.00000 94 -8.3274 2.00000 95 -8.2661 2.00000 96 -8.2601 2.00000 97 -8.1532 2.00000 98 -8.1131 2.00000 99 -8.0249 2.00000 100 -8.0050 2.00000 101 -7.9620 2.00000 102 -7.9514 2.00000 103 -7.9356 2.00000 104 -7.9348 2.00000 105 -7.8762 2.00000 106 -7.8636 2.00000 107 -7.7944 2.00000 108 -7.7868 2.00000 109 -7.7597 2.00000 110 -7.5844 2.00000 111 -7.5796 2.00000 112 -7.5423 2.00000 113 -7.5276 2.00000 114 -7.3653 2.00000 115 -7.2290 2.00000 116 -7.0014 2.00000 117 -6.8764 2.00000 118 -6.8380 2.00000 119 -6.8348 2.00000 120 -6.8012 2.00000 121 -6.7453 2.00000 122 -6.7113 2.00000 123 -6.5679 2.00000 124 -6.5608 2.00000 125 -6.3910 2.00000 126 -6.3782 2.00000 127 -6.2894 2.00000 128 -6.2829 2.00000 129 -6.2328 2.00000 130 -6.1319 2.00000 131 -6.0868 2.00000 132 -6.0261 2.00000 133 -5.4432 2.00000 134 -5.4056 2.00000 135 -5.3853 2.00000 136 -5.2790 2.00000 137 -5.1267 2.00000 138 -5.0612 2.00000 139 -4.9350 2.00000 140 -4.8087 2.00000 141 -4.5849 2.00000 142 -4.5613 2.00000 143 -4.5118 2.00000 144 -4.3449 2.00000 145 -4.3362 2.00000 146 -4.2505 2.00000 147 -4.0081 2.00000 148 -3.9855 2.00000 149 -3.8997 2.00000 150 -3.8854 2.00000 151 -3.7905 2.00000 152 -3.7707 2.00000 153 -3.5967 2.00000 154 -3.4871 2.00000 155 -2.5379 2.00000 156 -2.4874 2.00000 157 -2.3347 2.00000 158 -2.2305 2.00000 159 -2.0430 2.00000 160 -2.0221 2.00000 161 -1.4429 0.00000 162 -0.1876 0.00000 163 0.0432 0.00000 164 0.4608 0.00000 165 1.0314 0.00000 166 1.2765 0.00000 167 1.6600 0.00000 168 1.8485 0.00000 169 1.9502 0.00000 170 1.9883 0.00000 171 2.0585 0.00000 172 2.3334 0.00000 173 2.4557 0.00000 174 2.4572 0.00000 175 2.6396 0.00000 176 2.7734 0.00000 177 2.9007 0.00000 178 2.9022 0.00000 179 2.9418 0.00000 180 2.9878 0.00000 181 3.0223 0.00000 182 3.1942 0.00000 183 3.2596 0.00000 184 3.3186 0.00000 185 3.4435 0.00000 186 3.4644 0.00000 187 3.5503 0.00000 188 3.7101 0.00000 189 3.7611 0.00000 190 3.7794 0.00000 191 3.8532 0.00000 192 3.9564 0.00000 193 4.1066 0.00000 194 4.1249 0.00000 195 4.1730 0.00000 196 4.2056 0.00000 197 4.2631 0.00000 198 4.4647 0.00000 199 4.4885 0.00000 200 4.5521 0.00000 201 4.7530 0.00000 202 5.0678 0.00000 203 5.0700 0.00000 204 5.0860 0.00000 205 5.1427 0.00000 206 5.2018 0.00000 207 5.2132 0.00000 208 5.3077 0.00000 209 5.3325 0.00000 210 5.3757 0.00000 211 5.4403 0.00000 212 5.4838 0.00000 213 5.5322 0.00000 214 5.5602 0.00000 215 5.6210 0.00000 216 5.6640 0.00000 217 5.7144 0.00000 218 5.7762 0.00000 219 5.7972 0.00000 220 5.8185 0.00000 221 5.8297 0.00000 222 5.9309 0.00000 223 6.0053 0.00000 224 6.0305 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5695 2.00000 2 -28.5604 2.00000 3 -26.3129 2.00000 4 -26.3068 2.00000 5 -25.7497 2.00000 6 -25.7036 2.00000 7 -25.5529 2.00000 8 -25.5140 2.00000 9 -25.4278 2.00000 10 -25.3110 2.00000 11 -25.1203 2.00000 12 -25.0959 2.00000 13 -24.7180 2.00000 14 -24.7070 2.00000 15 -24.5461 2.00000 16 -24.5351 2.00000 17 -24.4897 2.00000 18 -24.4748 2.00000 19 -24.2617 2.00000 20 -24.2329 2.00000 21 -24.1616 2.00000 22 -24.0888 2.00000 23 -23.3608 2.00000 24 -23.3473 2.00000 25 -23.2561 2.00000 26 -23.2540 2.00000 27 -22.2114 2.00000 28 -22.2107 2.00000 29 -21.9265 2.00000 30 -21.9242 2.00000 31 -21.6839 2.00000 32 -21.6451 2.00000 33 -21.3239 2.00000 34 -21.2710 2.00000 35 -20.4714 2.00000 36 -20.4325 2.00000 37 -20.3877 2.00000 38 -20.3758 2.00000 39 -20.1635 2.00000 40 -20.1299 2.00000 41 -14.8487 2.00000 42 -14.6755 2.00000 43 -14.1385 2.00000 44 -14.1235 2.00000 45 -13.9096 2.00000 46 -13.8374 2.00000 47 -13.3930 2.00000 48 -13.3078 2.00000 49 -13.1313 2.00000 50 -13.0940 2.00000 51 -12.8358 2.00000 52 -12.8148 2.00000 53 -12.6185 2.00000 54 -12.5582 2.00000 55 -11.9970 2.00000 56 -11.9666 2.00000 57 -11.6415 2.00000 58 -11.5604 2.00000 59 -11.5517 2.00000 60 -11.3122 2.00000 61 -11.2795 2.00000 62 -11.2627 2.00000 63 -11.0567 2.00000 64 -10.9767 2.00000 65 -10.8736 2.00000 66 -10.8471 2.00000 67 -10.8004 2.00000 68 -10.6818 2.00000 69 -10.5768 2.00000 70 -10.5225 2.00000 71 -10.3327 2.00000 72 -10.2810 2.00000 73 -10.1490 2.00000 74 -10.1265 2.00000 75 -10.0965 2.00000 76 -10.0645 2.00000 77 -10.0410 2.00000 78 -10.0056 2.00000 79 -9.7721 2.00000 80 -9.7618 2.00000 81 -9.7399 2.00000 82 -9.6384 2.00000 83 -9.5895 2.00000 84 -9.4906 2.00000 85 -9.1730 2.00000 86 -8.9434 2.00000 87 -8.8538 2.00000 88 -8.7350 2.00000 89 -8.6140 2.00000 90 -8.5778 2.00000 91 -8.3908 2.00000 92 -8.3826 2.00000 93 -8.3384 2.00000 94 -8.3286 2.00000 95 -8.2573 2.00000 96 -8.2225 2.00000 97 -8.1722 2.00000 98 -8.1394 2.00000 99 -8.0992 2.00000 100 -8.0647 2.00000 101 -8.0559 2.00000 102 -8.0139 2.00000 103 -7.9905 2.00000 104 -7.8856 2.00000 105 -7.8735 2.00000 106 -7.8209 2.00000 107 -7.7979 2.00000 108 -7.7361 2.00000 109 -7.6902 2.00000 110 -7.6073 2.00000 111 -7.5699 2.00000 112 -7.5690 2.00000 113 -7.5211 2.00000 114 -7.5198 2.00000 115 -7.1551 2.00000 116 -7.0913 2.00000 117 -6.8774 2.00000 118 -6.8719 2.00000 119 -6.8076 2.00000 120 -6.7604 2.00000 121 -6.7534 2.00000 122 -6.7230 2.00000 123 -6.4825 2.00000 124 -6.4788 2.00000 125 -6.4057 2.00000 126 -6.3840 2.00000 127 -6.3391 2.00000 128 -6.2573 2.00000 129 -6.2307 2.00000 130 -6.2187 2.00000 131 -6.1398 2.00000 132 -6.1177 2.00000 133 -5.4784 2.00000 134 -5.4521 2.00000 135 -5.3594 2.00000 136 -5.2857 2.00000 137 -5.0923 2.00000 138 -5.0576 2.00000 139 -4.9009 2.00000 140 -4.8524 2.00000 141 -4.5820 2.00000 142 -4.5726 2.00000 143 -4.4468 2.00000 144 -4.3756 2.00000 145 -4.3451 2.00000 146 -4.3192 2.00000 147 -4.0246 2.00000 148 -4.0190 2.00000 149 -3.8789 2.00000 150 -3.8547 2.00000 151 -3.7918 2.00000 152 -3.7905 2.00000 153 -3.5601 2.00000 154 -3.5047 2.00000 155 -2.5124 2.00000 156 -2.4888 2.00000 157 -2.3059 2.00000 158 -2.2543 2.00000 159 -2.0443 2.00000 160 -2.0343 2.00000 161 -1.0823 0.00000 162 -0.3556 0.00000 163 0.3802 0.00000 164 0.5976 0.00000 165 0.7388 0.00000 166 1.2861 0.00000 167 1.4605 0.00000 168 1.7065 0.00000 169 1.8762 0.00000 170 1.9321 0.00000 171 2.1818 0.00000 172 2.3467 0.00000 173 2.4618 0.00000 174 2.5097 0.00000 175 2.5820 0.00000 176 2.7099 0.00000 177 2.8688 0.00000 178 2.8856 0.00000 179 3.0338 0.00000 180 3.0759 0.00000 181 3.1109 0.00000 182 3.1648 0.00000 183 3.3218 0.00000 184 3.3599 0.00000 185 3.4221 0.00000 186 3.4854 0.00000 187 3.5263 0.00000 188 3.5578 0.00000 189 3.7771 0.00000 190 3.8725 0.00000 191 3.9773 0.00000 192 3.9853 0.00000 193 4.2360 0.00000 194 4.2832 0.00000 195 4.3499 0.00000 196 4.3758 0.00000 197 4.3842 0.00000 198 4.4955 0.00000 199 4.6274 0.00000 200 4.6407 0.00000 201 4.7507 0.00000 202 4.7826 0.00000 203 4.8864 0.00000 204 5.0167 0.00000 205 5.0484 0.00000 206 5.1047 0.00000 207 5.1457 0.00000 208 5.2547 0.00000 209 5.2678 0.00000 210 5.3595 0.00000 211 5.4040 0.00000 212 5.4175 0.00000 213 5.5821 0.00000 214 5.5852 0.00000 215 5.6682 0.00000 216 5.7065 0.00000 217 5.7499 0.00000 218 5.7612 0.00000 219 5.8164 0.00000 220 5.8275 0.00000 221 5.8876 0.00000 222 5.8983 0.00000 223 6.0094 0.00000 224 6.0446 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5672 2.00000 2 -28.5672 2.00000 3 -26.3103 2.00000 4 -26.3103 2.00000 5 -25.7142 2.00000 6 -25.7142 2.00000 7 -25.5944 2.00000 8 -25.5944 2.00000 9 -25.2750 2.00000 10 -25.2750 2.00000 11 -25.1390 2.00000 12 -25.1390 2.00000 13 -24.6603 2.00000 14 -24.6603 2.00000 15 -24.5415 2.00000 16 -24.5415 2.00000 17 -24.4232 2.00000 18 -24.4232 2.00000 19 -24.3787 2.00000 20 -24.3787 2.00000 21 -24.1280 2.00000 22 -24.1280 2.00000 23 -23.3520 2.00000 24 -23.3520 2.00000 25 -23.2564 2.00000 26 -23.2564 2.00000 27 -22.2148 2.00000 28 -22.2148 2.00000 29 -21.8865 2.00000 30 -21.8865 2.00000 31 -21.6950 2.00000 32 -21.6950 2.00000 33 -21.3089 2.00000 34 -21.3089 2.00000 35 -20.4523 2.00000 36 -20.4523 2.00000 37 -20.3689 2.00000 38 -20.3689 2.00000 39 -20.1516 2.00000 40 -20.1516 2.00000 41 -14.7349 2.00000 42 -14.7349 2.00000 43 -14.1283 2.00000 44 -14.1283 2.00000 45 -13.6793 2.00000 46 -13.6793 2.00000 47 -13.5002 2.00000 48 -13.5002 2.00000 49 -12.9535 2.00000 50 -12.9535 2.00000 51 -12.8482 2.00000 52 -12.8482 2.00000 53 -12.6898 2.00000 54 -12.6898 2.00000 55 -11.9390 2.00000 56 -11.9390 2.00000 57 -11.7162 2.00000 58 -11.7162 2.00000 59 -11.5246 2.00000 60 -11.5246 2.00000 61 -11.2878 2.00000 62 -11.2878 2.00000 63 -11.0205 2.00000 64 -11.0205 2.00000 65 -10.8508 2.00000 66 -10.8508 2.00000 67 -10.7893 2.00000 68 -10.7893 2.00000 69 -10.5792 2.00000 70 -10.5792 2.00000 71 -10.3647 2.00000 72 -10.3647 2.00000 73 -10.1390 2.00000 74 -10.1390 2.00000 75 -10.0838 2.00000 76 -10.0838 2.00000 77 -9.8736 2.00000 78 -9.8736 2.00000 79 -9.7809 2.00000 80 -9.7809 2.00000 81 -9.7140 2.00000 82 -9.7140 2.00000 83 -9.6192 2.00000 84 -9.6192 2.00000 85 -9.0345 2.00000 86 -9.0345 2.00000 87 -8.7318 2.00000 88 -8.7318 2.00000 89 -8.5381 2.00000 90 -8.5381 2.00000 91 -8.4825 2.00000 92 -8.4825 2.00000 93 -8.3391 2.00000 94 -8.3391 2.00000 95 -8.2244 2.00000 96 -8.2244 2.00000 97 -8.1684 2.00000 98 -8.1684 2.00000 99 -8.0527 2.00000 100 -8.0527 2.00000 101 -8.0097 2.00000 102 -8.0097 2.00000 103 -7.8895 2.00000 104 -7.8895 2.00000 105 -7.8094 2.00000 106 -7.8094 2.00000 107 -7.7675 2.00000 108 -7.7675 2.00000 109 -7.6533 2.00000 110 -7.6533 2.00000 111 -7.5523 2.00000 112 -7.5523 2.00000 113 -7.5170 2.00000 114 -7.5170 2.00000 115 -7.1573 2.00000 116 -7.1573 2.00000 117 -6.9165 2.00000 118 -6.9165 2.00000 119 -6.7794 2.00000 120 -6.7794 2.00000 121 -6.7409 2.00000 122 -6.7409 2.00000 123 -6.4987 2.00000 124 -6.4987 2.00000 125 -6.3609 2.00000 126 -6.3609 2.00000 127 -6.2644 2.00000 128 -6.2644 2.00000 129 -6.2300 2.00000 130 -6.2300 2.00000 131 -6.0623 2.00000 132 -6.0623 2.00000 133 -5.4026 2.00000 134 -5.4026 2.00000 135 -5.3322 2.00000 136 -5.3322 2.00000 137 -5.1019 2.00000 138 -5.1019 2.00000 139 -4.8634 2.00000 140 -4.8634 2.00000 141 -4.5604 2.00000 142 -4.5604 2.00000 143 -4.4014 2.00000 144 -4.4014 2.00000 145 -4.3442 2.00000 146 -4.3442 2.00000 147 -4.0119 2.00000 148 -4.0119 2.00000 149 -3.8623 2.00000 150 -3.8623 2.00000 151 -3.8096 2.00000 152 -3.8096 2.00000 153 -3.5363 2.00000 154 -3.5363 2.00000 155 -2.5053 2.00000 156 -2.5053 2.00000 157 -2.2823 2.00000 158 -2.2823 2.00000 159 -2.0373 2.00000 160 -2.0373 2.00000 161 -1.0013 0.00000 162 -1.0013 0.00000 163 0.4365 0.00000 164 0.4365 0.00000 165 1.2864 0.00000 166 1.2864 0.00000 167 1.5994 0.00000 168 1.5994 0.00000 169 1.9933 0.00000 170 1.9933 0.00000 171 2.2147 0.00000 172 2.2147 0.00000 173 2.5271 0.00000 174 2.5271 0.00000 175 2.6595 0.00000 176 2.6595 0.00000 177 2.8910 0.00000 178 2.8910 0.00000 179 2.9741 0.00000 180 2.9741 0.00000 181 3.0937 0.00000 182 3.0937 0.00000 183 3.2172 0.00000 184 3.2172 0.00000 185 3.4859 0.00000 186 3.4859 0.00000 187 3.5695 0.00000 188 3.5695 0.00000 189 3.6897 0.00000 190 3.6897 0.00000 191 3.8924 0.00000 192 3.8924 0.00000 193 4.2791 0.00000 194 4.2791 0.00000 195 4.3781 0.00000 196 4.3781 0.00000 197 4.4859 0.00000 198 4.4859 0.00000 199 4.6123 0.00000 200 4.6123 0.00000 201 4.8418 0.00000 202 4.8418 0.00000 203 4.9173 0.00000 204 4.9173 0.00000 205 5.0047 0.00000 206 5.0047 0.00000 207 5.2228 0.00000 208 5.2228 0.00000 209 5.2834 0.00000 210 5.2834 0.00000 211 5.4595 0.00000 212 5.4595 0.00000 213 5.5063 0.00000 214 5.5063 0.00000 215 5.6024 0.00000 216 5.6024 0.00000 217 5.7502 0.00000 218 5.7502 0.00000 219 5.8979 0.00000 220 5.8979 0.00000 221 5.9423 0.00000 222 5.9423 0.00000 223 6.0429 0.00000 224 6.0429 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5650 2.00000 2 -28.5650 2.00000 3 -26.3108 2.00000 4 -26.3086 2.00000 5 -25.7079 2.00000 6 -25.6950 2.00000 7 -25.6203 2.00000 8 -25.6087 2.00000 9 -25.2661 2.00000 10 -25.2554 2.00000 11 -25.1597 2.00000 12 -25.1572 2.00000 13 -24.7258 2.00000 14 -24.7175 2.00000 15 -24.5416 2.00000 16 -24.5396 2.00000 17 -24.4871 2.00000 18 -24.4721 2.00000 19 -24.2494 2.00000 20 -24.2475 2.00000 21 -24.1203 2.00000 22 -24.1201 2.00000 23 -23.3598 2.00000 24 -23.3476 2.00000 25 -23.2558 2.00000 26 -23.2553 2.00000 27 -22.2120 2.00000 28 -22.2102 2.00000 29 -21.9356 2.00000 30 -21.9204 2.00000 31 -21.6751 2.00000 32 -21.6425 2.00000 33 -21.3263 2.00000 34 -21.2744 2.00000 35 -20.4757 2.00000 36 -20.4288 2.00000 37 -20.3880 2.00000 38 -20.3754 2.00000 39 -20.1694 2.00000 40 -20.1236 2.00000 41 -14.7915 2.00000 42 -14.7688 2.00000 43 -14.1346 2.00000 44 -14.1226 2.00000 45 -13.7901 2.00000 46 -13.7781 2.00000 47 -13.4521 2.00000 48 -13.4288 2.00000 49 -13.1343 2.00000 50 -13.1005 2.00000 51 -12.8529 2.00000 52 -12.8215 2.00000 53 -12.5965 2.00000 54 -12.5853 2.00000 55 -11.8970 2.00000 56 -11.8145 2.00000 57 -11.7257 2.00000 58 -11.7012 2.00000 59 -11.4964 2.00000 60 -11.3430 2.00000 61 -11.3287 2.00000 62 -11.1820 2.00000 63 -11.0445 2.00000 64 -10.9803 2.00000 65 -10.8905 2.00000 66 -10.8609 2.00000 67 -10.8158 2.00000 68 -10.7045 2.00000 69 -10.6270 2.00000 70 -10.4375 2.00000 71 -10.3179 2.00000 72 -10.2499 2.00000 73 -10.1386 2.00000 74 -10.1340 2.00000 75 -10.0892 2.00000 76 -10.0461 2.00000 77 -10.0459 2.00000 78 -9.9986 2.00000 79 -9.7389 2.00000 80 -9.7375 2.00000 81 -9.7207 2.00000 82 -9.7146 2.00000 83 -9.5754 2.00000 84 -9.5651 2.00000 85 -9.1232 2.00000 86 -9.0716 2.00000 87 -8.7778 2.00000 88 -8.7757 2.00000 89 -8.6564 2.00000 90 -8.5901 2.00000 91 -8.3957 2.00000 92 -8.3635 2.00000 93 -8.3325 2.00000 94 -8.3155 2.00000 95 -8.2471 2.00000 96 -8.2195 2.00000 97 -8.1670 2.00000 98 -8.1617 2.00000 99 -8.1413 2.00000 100 -8.1027 2.00000 101 -8.0301 2.00000 102 -8.0134 2.00000 103 -7.9189 2.00000 104 -7.8875 2.00000 105 -7.8116 2.00000 106 -7.8107 2.00000 107 -7.7138 2.00000 108 -7.6946 2.00000 109 -7.6855 2.00000 110 -7.6285 2.00000 111 -7.6116 2.00000 112 -7.5482 2.00000 113 -7.5253 2.00000 114 -7.4813 2.00000 115 -7.2497 2.00000 116 -7.0926 2.00000 117 -7.0275 2.00000 118 -6.8185 2.00000 119 -6.8101 2.00000 120 -6.7618 2.00000 121 -6.7534 2.00000 122 -6.6954 2.00000 123 -6.5224 2.00000 124 -6.4301 2.00000 125 -6.4157 2.00000 126 -6.3474 2.00000 127 -6.3445 2.00000 128 -6.2767 2.00000 129 -6.2328 2.00000 130 -6.2314 2.00000 131 -6.1260 2.00000 132 -6.1224 2.00000 133 -5.5070 2.00000 134 -5.4178 2.00000 135 -5.3454 2.00000 136 -5.2704 2.00000 137 -5.0845 2.00000 138 -5.0570 2.00000 139 -4.9172 2.00000 140 -4.8712 2.00000 141 -4.6007 2.00000 142 -4.5110 2.00000 143 -4.4777 2.00000 144 -4.4016 2.00000 145 -4.3259 2.00000 146 -4.3182 2.00000 147 -4.0172 2.00000 148 -4.0130 2.00000 149 -3.9060 2.00000 150 -3.8381 2.00000 151 -3.8032 2.00000 152 -3.7984 2.00000 153 -3.5431 2.00000 154 -3.5068 2.00000 155 -2.5204 2.00000 156 -2.4877 2.00000 157 -2.3193 2.00000 158 -2.2367 2.00000 159 -2.0493 2.00000 160 -2.0252 2.00000 161 -0.7613 0.00000 162 -0.7006 0.00000 163 0.3197 0.00000 164 0.3309 0.00000 165 1.0571 0.00000 166 1.0578 0.00000 167 1.5531 0.00000 168 1.7339 0.00000 169 2.0583 0.00000 170 2.1065 0.00000 171 2.2623 0.00000 172 2.3519 0.00000 173 2.4198 0.00000 174 2.5549 0.00000 175 2.7050 0.00000 176 2.7312 0.00000 177 2.8051 0.00000 178 2.9171 0.00000 179 3.0566 0.00000 180 3.1181 0.00000 181 3.1203 0.00000 182 3.1616 0.00000 183 3.2684 0.00000 184 3.3069 0.00000 185 3.3599 0.00000 186 3.4701 0.00000 187 3.5310 0.00000 188 3.5760 0.00000 189 3.6606 0.00000 190 3.7074 0.00000 191 3.9523 0.00000 192 3.9789 0.00000 193 4.1562 0.00000 194 4.1653 0.00000 195 4.3032 0.00000 196 4.4076 0.00000 197 4.5334 0.00000 198 4.5451 0.00000 199 4.6640 0.00000 200 4.6851 0.00000 201 4.7866 0.00000 202 4.8291 0.00000 203 4.8795 0.00000 204 4.9481 0.00000 205 4.9509 0.00000 206 5.0058 0.00000 207 5.0952 0.00000 208 5.1761 0.00000 209 5.1927 0.00000 210 5.3323 0.00000 211 5.4227 0.00000 212 5.4725 0.00000 213 5.5779 0.00000 214 5.5944 0.00000 215 5.6219 0.00000 216 5.6390 0.00000 217 5.6707 0.00000 218 5.7288 0.00000 219 5.7704 0.00000 220 5.8402 0.00000 221 5.8496 0.00000 222 5.9117 0.00000 223 5.9242 0.00000 224 5.9713 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.024 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.024 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.009 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.024 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.003 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.024 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.003 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288862 Edisp (eV): -5.36268 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79836.78741 80270.30153-86805.11907 -376.99124 360.66504 334.51739 Hartree 84610.52634 84942.08426-79012.50757 -205.58095 171.37936 200.77951 E(xc) -1470.93437 -1470.27499 -1473.79575 -0.86973 1.00281 0.90079 Local ************************161453.72171 552.11121 -493.08719 -509.28545 n-local -843.35407 -834.92027 -857.65092 -2.32217 0.40897 0.84277 augment 207.59644 208.36860 219.88674 1.93556 -2.55031 -1.55084 Kinetic 6076.86585 6073.75163 6266.30505 31.87154 -37.42859 -26.43177 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81588 -6.68262 -5.93651 0.12364 -0.07958 -0.01671 ------------------------------------------------------------------------------------- Total 4.00739 1.09484 -2.35767 0.27787 0.31052 -0.24431 in kB 3.45918 0.94507 -2.03514 0.23986 0.26804 -0.21089 external pressure = 0.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.417E+01 0.333E+00 0.147E+03 -.334E+01 -.598E-02 -.148E+03 -.858E+00 -.325E+00 0.141E+01 -.167E-04 -.106E-03 -.118E-02 0.417E+01 0.333E+00 0.147E+03 -.334E+01 -.598E-02 -.148E+03 -.858E+00 -.325E+00 0.141E+01 -.167E-04 -.106E-03 -.118E-02 -.189E+01 0.104E+01 -.283E+03 0.170E+01 -.167E+01 0.282E+03 0.199E+00 0.655E+00 0.110E+01 -.324E-03 -.345E-05 -.429E-03 -.189E+01 0.104E+01 -.283E+03 0.170E+01 -.167E+01 0.282E+03 0.199E+00 0.655E+00 0.110E+01 -.324E-03 -.345E-05 -.429E-03 -.599E+01 -.512E+01 -.293E+03 0.494E+01 0.668E+01 0.287E+03 0.107E+01 -.154E+01 0.592E+01 -.650E-03 -.584E-03 0.195E-02 0.227E+01 0.418E+01 0.996E+03 -.343E+01 -.705E+01 -.100E+04 0.120E+01 0.281E+01 0.581E+01 0.852E-03 -.636E-03 -.302E-02 -.599E+01 -.512E+01 -.293E+03 0.494E+01 0.668E+01 0.287E+03 0.107E+01 -.154E+01 0.592E+01 -.650E-03 -.584E-03 0.195E-02 0.227E+01 0.418E+01 0.996E+03 -.343E+01 -.705E+01 -.100E+04 0.120E+01 0.281E+01 0.581E+01 0.852E-03 -.636E-03 -.302E-02 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.906E+01 -.154E-02 -.247E-02 0.355E-02 0.210E+03 -.140E+03 0.116E+04 -.244E+03 0.165E+03 -.118E+04 0.334E+02 -.251E+02 0.206E+02 0.762E-02 -.627E-02 -.253E-02 -.187E+03 0.114E+03 -.193E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.222E+02 0.906E+01 -.154E-02 -.247E-02 0.355E-02 0.210E+03 -.140E+03 0.116E+04 -.244E+03 0.165E+03 -.118E+04 0.334E+02 -.251E+02 0.206E+02 0.762E-02 -.627E-02 -.253E-02 -.640E+01 -.847E+02 -.872E+03 0.736E+01 0.949E+02 0.903E+03 -.958E+00 -.102E+02 -.305E+02 -.209E-02 -.237E-02 0.144E-02 -.208E+02 0.237E+03 0.125E+04 0.250E+02 -.279E+03 -.128E+04 -.411E+01 0.426E+02 0.319E+02 0.542E-02 -.200E-02 0.449E-02 -.640E+01 -.847E+02 -.872E+03 0.736E+01 0.949E+02 0.903E+03 -.958E+00 -.102E+02 -.305E+02 -.209E-02 -.237E-02 0.144E-02 -.208E+02 0.237E+03 0.125E+04 0.250E+02 -.279E+03 -.128E+04 -.411E+01 0.426E+02 0.319E+02 0.542E-02 -.200E-02 0.449E-02 -.329E+01 -.208E+03 0.222E+02 0.365E+01 0.249E+03 -.519E+02 -.373E+00 -.416E+02 0.298E+02 -.666E-04 -.117E-02 0.105E-02 0.647E+02 0.997E+02 0.475E+03 -.705E+02 -.113E+03 -.445E+03 0.571E+01 0.134E+02 -.298E+02 0.932E-03 0.130E-02 -.102E-02 -.329E+01 -.208E+03 0.222E+02 0.365E+01 0.249E+03 -.519E+02 -.373E+00 -.416E+02 0.298E+02 -.666E-04 -.117E-02 0.105E-02 0.647E+02 0.997E+02 0.475E+03 -.705E+02 -.113E+03 -.445E+03 0.571E+01 0.134E+02 -.298E+02 0.932E-03 0.130E-02 -.102E-02 0.176E+03 0.140E+03 -.217E+03 -.211E+03 -.166E+03 0.208E+03 0.346E+02 0.262E+02 0.966E+01 0.141E-02 0.948E-03 0.307E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.712E+01 0.201E-02 -.695E-03 -.494E-03 0.176E+03 0.140E+03 -.217E+03 -.211E+03 -.166E+03 0.208E+03 0.346E+02 0.262E+02 0.966E+01 0.141E-02 0.948E-03 0.307E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.712E+01 0.201E-02 -.695E-03 -.494E-03 -.940E+01 -.165E+02 0.199E+03 -.380E+01 0.971E+01 -.235E+03 0.132E+02 0.677E+01 0.355E+02 0.220E-02 0.153E-02 0.112E-02 0.217E+02 0.263E+02 0.607E+03 -.129E+02 -.373E+02 -.580E+03 -.878E+01 0.110E+02 -.275E+02 0.520E-02 -.392E-02 -.713E-02 -.940E+01 -.165E+02 0.199E+03 -.380E+01 0.971E+01 -.235E+03 0.132E+02 0.677E+01 0.355E+02 0.220E-02 0.153E-02 0.112E-02 0.217E+02 0.263E+02 0.607E+03 -.129E+02 -.373E+02 -.580E+03 -.878E+01 0.110E+02 -.275E+02 0.520E-02 -.392E-02 -.713E-02 -.331E+02 0.430E+02 0.959E+02 0.675E+02 -.565E+02 -.749E+02 -.343E+02 0.135E+02 -.209E+02 -.290E-02 -.770E-02 -.389E-02 0.479E+02 -.546E+02 0.758E+03 -.725E+02 0.637E+02 -.749E+03 0.246E+02 -.909E+01 -.888E+01 0.194E-02 -.147E-02 -.444E-02 -.331E+02 0.430E+02 0.959E+02 0.675E+02 -.565E+02 -.749E+02 -.343E+02 0.135E+02 -.209E+02 -.290E-02 -.770E-02 -.389E-02 0.479E+02 -.546E+02 0.758E+03 -.725E+02 0.637E+02 -.749E+03 0.246E+02 -.909E+01 -.888E+01 0.194E-02 -.147E-02 -.444E-02 0.535E+02 -.299E+02 0.179E+03 -.753E+02 0.406E+02 -.150E+03 0.217E+02 -.107E+02 -.291E+02 0.688E-02 0.178E-02 0.409E-03 -.550E+02 -.125E+02 0.509E+03 0.406E+02 -.488E+00 -.482E+03 0.144E+02 0.130E+02 -.266E+02 0.628E-02 0.121E-02 0.385E-04 0.535E+02 -.299E+02 0.179E+03 -.753E+02 0.406E+02 -.150E+03 0.217E+02 -.107E+02 -.291E+02 0.688E-02 0.178E-02 0.409E-03 -.550E+02 -.125E+02 0.509E+03 0.406E+02 -.488E+00 -.482E+03 0.144E+02 0.130E+02 -.266E+02 0.628E-02 0.121E-02 0.385E-04 0.114E+00 -.453E+01 -.773E+03 -.177E+02 0.633E+01 0.801E+03 0.177E+02 -.182E+01 -.281E+02 -.325E-02 0.185E-02 -.655E-03 0.377E+02 0.120E+01 -.109E+04 -.576E+02 0.149E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 -.324E-02 -.412E-02 -.528E-02 0.114E+00 -.453E+01 -.773E+03 -.177E+02 0.633E+01 0.801E+03 0.177E+02 -.182E+01 -.281E+02 -.325E-02 0.185E-02 -.655E-03 0.377E+02 0.120E+01 -.109E+04 -.576E+02 0.149E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 -.324E-02 -.412E-02 -.528E-02 0.126E+01 -.605E+00 -.772E+03 0.159E+02 0.315E+01 0.798E+03 -.172E+02 -.255E+01 -.267E+02 -.458E-02 -.150E-02 -.417E-02 -.347E+02 0.993E+01 -.109E+04 0.561E+02 0.799E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.638E-02 0.417E-02 -.184E-03 0.126E+01 -.605E+00 -.772E+03 0.159E+02 0.315E+01 0.798E+03 -.172E+02 -.255E+01 -.267E+02 -.458E-02 -.150E-02 -.417E-02 -.347E+02 0.993E+01 -.109E+04 0.561E+02 0.799E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.638E-02 0.417E-02 -.184E-03 -.433E+02 -.162E+02 -.111E+04 0.767E+02 0.112E+02 0.109E+04 -.334E+02 0.495E+01 0.255E+02 -.118E-01 0.965E-02 -.569E-02 0.418E+01 -.673E+01 -.400E+03 -.275E+01 0.210E+02 0.425E+03 -.140E+01 -.143E+02 -.254E+02 -.213E-02 0.939E-03 0.254E-02 -.433E+02 -.162E+02 -.111E+04 0.767E+02 0.112E+02 0.109E+04 -.334E+02 0.495E+01 0.255E+02 -.118E-01 0.965E-02 -.569E-02 0.418E+01 -.673E+01 -.400E+03 -.275E+01 0.210E+02 0.425E+03 -.140E+01 -.143E+02 -.254E+02 -.213E-02 0.939E-03 0.254E-02 0.120E+02 -.540E+02 -.235E+02 -.141E+02 0.605E+02 0.285E+02 0.208E+01 -.642E+01 -.495E+01 0.115E-03 0.107E-03 0.120E-03 0.191E+01 0.125E+02 0.173E+03 -.914E-01 -.154E+02 -.178E+03 -.181E+01 0.291E+01 0.435E+01 -.446E-04 0.217E-03 -.144E-03 0.120E+02 -.540E+02 -.235E+02 -.141E+02 0.605E+02 0.285E+02 0.208E+01 -.642E+01 -.495E+01 0.115E-03 0.107E-03 0.120E-03 0.191E+01 0.125E+02 0.173E+03 -.914E-01 -.154E+02 -.178E+03 -.181E+01 0.291E+01 0.435E+01 -.446E-04 0.217E-03 -.144E-03 -.487E+02 0.279E+02 -.626E+01 0.548E+02 -.321E+02 0.978E+01 -.609E+01 0.424E+01 -.350E+01 0.172E-03 0.109E-04 0.710E-04 0.422E+02 -.245E+02 0.144E+03 -.477E+02 0.297E+02 -.147E+03 0.544E+01 -.508E+01 0.277E+01 -.147E-03 0.134E-03 -.956E-03 -.487E+02 0.279E+02 -.626E+01 0.548E+02 -.321E+02 0.978E+01 -.609E+01 0.424E+01 -.350E+01 0.172E-03 0.109E-04 0.710E-04 0.422E+02 -.245E+02 0.144E+03 -.477E+02 0.297E+02 -.147E+03 0.544E+01 -.508E+01 0.277E+01 -.147E-03 0.134E-03 -.956E-03 0.568E+02 0.466E+02 0.670E+02 -.628E+02 -.511E+02 -.708E+02 0.592E+01 0.452E+01 0.378E+01 0.888E-04 -.185E-03 -.213E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.620E+01 -.376E+01 -.606E+00 0.139E-03 -.270E-04 -.697E-03 0.568E+02 0.466E+02 0.670E+02 -.628E+02 -.511E+02 -.708E+02 0.592E+01 0.452E+01 0.378E+01 0.888E-04 -.185E-03 -.213E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.620E+01 -.376E+01 -.606E+00 0.139E-03 -.270E-04 -.697E-03 0.249E+02 -.609E+02 0.182E+02 -.276E+02 0.685E+02 -.183E+02 0.271E+01 -.760E+01 0.136E+00 -.281E-03 0.738E-04 -.211E-03 -.110E+02 0.251E+02 0.191E+03 0.118E+02 -.308E+02 -.195E+03 -.825E+00 0.572E+01 0.455E+01 0.907E-04 -.134E-03 -.731E-03 0.249E+02 -.609E+02 0.182E+02 -.276E+02 0.685E+02 -.183E+02 0.271E+01 -.760E+01 0.136E+00 -.281E-03 0.738E-04 -.211E-03 -.110E+02 0.251E+02 0.191E+03 0.118E+02 -.308E+02 -.195E+03 -.825E+00 0.572E+01 0.455E+01 0.907E-04 -.134E-03 -.731E-03 -.700E+02 -.155E+02 0.691E+02 0.775E+02 0.163E+02 -.717E+02 -.752E+01 -.821E+00 0.259E+01 -.794E-04 0.136E-03 -.282E-03 -.338E+00 -.346E+01 0.159E+03 -.286E+01 0.402E+01 -.164E+03 0.319E+01 -.556E+00 0.459E+01 -.299E-03 0.202E-03 -.121E-02 -.700E+02 -.155E+02 0.691E+02 0.775E+02 0.163E+02 -.717E+02 -.752E+01 -.821E+00 0.259E+01 -.794E-04 0.136E-03 -.282E-03 -.338E+00 -.346E+01 0.159E+03 -.286E+01 0.402E+01 -.164E+03 0.319E+01 -.556E+00 0.459E+01 -.299E-03 0.202E-03 -.121E-02 0.284E+02 0.264E+02 0.811E+02 -.304E+02 -.303E+02 -.848E+02 0.208E+01 0.382E+01 0.369E+01 -.107E-05 -.355E-03 -.964E-03 -.609E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.167E+01 0.307E-04 -.138E-04 -.440E-03 0.284E+02 0.264E+02 0.811E+02 -.304E+02 -.303E+02 -.848E+02 0.208E+01 0.382E+01 0.369E+01 -.107E-05 -.355E-03 -.964E-03 -.609E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.167E+01 0.307E-04 -.138E-04 -.440E-03 0.221E+01 -.205E+02 -.433E+02 -.334E+01 0.248E+02 0.376E+02 0.113E+01 -.426E+01 0.565E+01 -.129E-03 0.234E-04 0.350E-03 0.186E+02 0.615E+02 -.145E+03 -.191E+02 -.686E+02 0.142E+03 0.488E+00 0.712E+01 0.276E+01 -.710E-04 -.742E-04 -.220E-03 0.221E+01 -.205E+02 -.433E+02 -.334E+01 0.248E+02 0.376E+02 0.113E+01 -.426E+01 0.565E+01 -.129E-03 0.234E-04 0.350E-03 0.186E+02 0.615E+02 -.145E+03 -.191E+02 -.686E+02 0.142E+03 0.488E+00 0.712E+01 0.276E+01 -.710E-04 -.742E-04 -.220E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.616E+01 0.402E+01 0.139E+01 0.619E-04 -.128E-04 0.256E-05 -.490E+02 -.200E+02 -.149E+03 0.552E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.315E+01 0.182E-03 -.199E-03 -.429E-03 -.490E+02 0.144E+02 -.107E+03 0.552E+02 -.184E+02 0.105E+03 -.616E+01 0.402E+01 0.139E+01 0.619E-04 -.128E-04 0.256E-05 -.490E+02 -.200E+02 -.149E+03 0.552E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.315E+01 0.182E-03 -.199E-03 -.429E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.607E+01 0.405E+01 0.140E+01 0.244E-03 0.180E-03 0.108E-03 0.513E+02 -.174E+02 -.147E+03 -.578E+02 0.197E+02 0.144E+03 0.646E+01 -.229E+01 0.322E+01 0.186E-03 0.602E-04 0.132E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.195E+02 0.105E+03 0.607E+01 0.405E+01 0.140E+01 0.244E-03 0.180E-03 0.108E-03 0.513E+02 -.174E+02 -.147E+03 -.578E+02 0.197E+02 0.144E+03 0.646E+01 -.229E+01 0.322E+01 0.186E-03 0.602E-04 0.132E-03 -.289E+01 -.150E+02 -.442E+02 0.403E+01 0.189E+02 0.387E+02 -.114E+01 -.389E+01 0.542E+01 -.243E-03 -.265E-03 0.342E-03 -.140E+02 0.665E+02 -.155E+03 0.142E+02 -.741E+02 0.153E+03 -.171E+00 0.751E+01 0.201E+01 -.273E-03 0.184E-03 -.241E-03 -.289E+01 -.150E+02 -.442E+02 0.403E+01 0.189E+02 0.387E+02 -.114E+01 -.389E+01 0.542E+01 -.243E-03 -.265E-03 0.342E-03 -.140E+02 0.665E+02 -.155E+03 0.142E+02 -.741E+02 0.153E+03 -.171E+00 0.751E+01 0.201E+01 -.273E-03 0.184E-03 -.241E-03 0.449E+02 -.678E+02 -.195E+03 -.496E+02 0.748E+02 0.196E+03 0.471E+01 -.693E+01 -.368E+00 -.230E-03 -.132E-03 -.770E-03 0.392E+02 0.105E+02 -.327E+01 -.459E+02 -.120E+02 -.895E+00 0.668E+01 0.150E+01 0.411E+01 0.155E-04 0.769E-04 0.456E-03 0.449E+02 -.678E+02 -.195E+03 -.496E+02 0.748E+02 0.196E+03 0.471E+01 -.693E+01 -.368E+00 -.230E-03 -.132E-03 -.770E-03 0.392E+02 0.105E+02 -.327E+01 -.459E+02 -.120E+02 -.895E+00 0.668E+01 0.150E+01 0.411E+01 0.155E-04 0.769E-04 0.456E-03 0.200E+02 0.477E+02 -.249E+03 -.220E+02 -.529E+02 0.255E+03 0.203E+01 0.516E+01 -.637E+01 -.624E-03 0.120E-03 -.481E-03 -.333E+02 0.204E+02 -.562E+01 0.396E+02 -.229E+02 0.163E+01 -.632E+01 0.255E+01 0.396E+01 0.541E-05 -.476E-04 0.357E-03 0.200E+02 0.477E+02 -.249E+03 -.220E+02 -.529E+02 0.255E+03 0.203E+01 0.516E+01 -.637E+01 -.624E-03 0.120E-03 -.481E-03 -.333E+02 0.204E+02 -.562E+01 0.396E+02 -.229E+02 0.163E+01 -.632E+01 0.255E+01 0.396E+01 0.541E-05 -.476E-04 0.357E-03 ----------------------------------------------------------------------------------------------- 0.102E+02 0.184E+02 0.161E+03 -.810E-12 -.142E-13 -.836E-12 -.102E+02 -.184E+02 -.161E+03 0.141E-02 -.231E-01 -.586E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11678 -0.17248 15.15740 -0.021305 0.010510 0.007516 3.48845 4.77781 15.15740 -0.021305 0.010510 0.007516 6.86490 9.14498 21.21882 -0.007218 0.023442 0.008702 3.25966 4.19468 21.21882 -0.007218 0.023442 0.008702 3.19963 8.19346 19.00238 0.032061 0.011308 0.020682 3.95355 1.48628 12.68503 0.041201 -0.054127 0.048425 6.80487 3.24316 19.00238 0.032061 0.011308 0.020682 0.34831 6.43658 12.68503 0.041201 -0.054127 0.048425 0.83446 2.44057 18.81061 -0.009196 0.000306 0.002214 6.46321 7.35270 12.31119 -0.046146 0.035723 -0.045221 4.43970 7.39087 18.81061 -0.009196 0.000306 0.002214 2.85797 2.40241 12.31119 -0.046146 0.035723 -0.045221 3.24090 8.71283 20.48812 0.001096 0.012192 -0.018191 4.07229 0.30505 11.86397 0.007633 -0.023030 -0.002478 6.84614 3.76253 20.48812 0.001096 0.012192 -0.018191 0.46705 5.25535 11.86397 0.007633 -0.023030 -0.002478 3.13048 9.36451 18.15768 -0.001086 -0.006107 0.017323 3.67270 1.00316 14.15759 0.005903 0.011240 0.006761 6.73572 4.41421 18.15768 -0.001086 -0.006107 0.017323 0.06747 5.95345 14.15759 0.005903 0.011240 0.006761 2.02484 7.30027 18.88683 -0.023988 -0.012546 -0.017106 5.24611 2.26804 12.76807 -0.005649 0.008589 -0.003165 5.63008 2.34997 18.88683 -0.023988 -0.012546 -0.017106 1.64087 7.21833 12.76807 -0.005649 0.008589 -0.003165 1.19936 0.63017 16.58088 0.029448 -0.034738 -0.003014 5.53973 8.73271 14.20248 0.015423 0.005893 0.080681 4.80459 5.58047 16.58088 0.029448 -0.034738 -0.003014 1.93449 3.78241 14.20248 0.015423 0.005893 0.080681 1.91360 5.04931 16.64753 0.060076 0.027514 0.019754 4.96303 4.64462 13.85294 0.019481 -0.003420 0.000100 5.51883 0.09901 16.64753 0.060076 0.027514 0.019754 1.35779 9.59492 13.85294 0.019481 -0.003420 0.000100 0.62363 7.74047 15.90395 -0.031986 0.017596 0.014003 6.78096 1.87265 14.72790 0.024864 -0.002739 0.031399 4.22887 2.79018 15.90395 -0.031986 0.017596 0.014003 3.17573 6.82294 14.72790 0.024864 -0.002739 0.031399 1.20009 0.58768 20.67955 0.036799 -0.035852 0.034389 1.15544 7.85377 21.96821 0.014203 0.036244 0.003580 4.80532 5.53797 20.67955 0.036799 -0.035852 0.034389 4.76068 2.90347 21.96821 0.014203 0.036244 0.003580 1.68061 5.50172 20.69495 -0.012923 -0.016406 0.044851 1.75810 2.93617 21.98067 0.016504 0.012261 0.013801 5.28584 0.55143 20.69495 -0.012923 -0.016406 0.044851 5.36334 7.88647 21.98067 0.016504 0.012261 0.013801 3.24458 5.19828 23.11689 -0.009612 -0.007849 -0.001660 3.25458 3.39594 19.38456 0.018829 -0.000887 0.006926 6.84982 0.24799 23.11689 -0.009612 -0.007849 -0.001660 6.85981 8.34623 19.38456 0.018829 -0.000887 0.006926 0.97018 1.36729 17.17266 -0.009179 0.023834 0.016746 5.88939 8.18494 13.38258 0.015348 -0.027649 -0.047783 4.57541 6.31759 17.17266 -0.009179 0.023834 0.016746 2.28415 3.23464 13.38258 0.015348 -0.027649 -0.047783 1.92118 0.13696 17.01932 -0.022082 0.006882 -0.001015 4.86991 9.36688 13.85164 -0.022818 0.026654 -0.042448 5.52641 5.08725 17.01932 -0.022082 0.006882 -0.001015 1.26468 4.41658 13.85164 -0.022818 0.026654 -0.042448 1.20987 4.53743 16.20589 -0.053442 -0.032662 -0.040280 5.82302 5.14945 13.93007 -0.007646 -0.009173 -0.004398 4.81510 9.48772 16.20589 -0.053442 -0.032662 -0.040280 2.21779 0.19915 13.93007 -0.007646 -0.009173 -0.004398 1.56852 5.97066 16.61962 0.000589 0.010334 -0.002421 5.09041 3.86010 13.24520 0.008331 0.006684 0.005000 5.17376 1.02037 16.61962 0.000589 0.010334 -0.002421 1.48517 8.81040 13.24520 0.008331 0.006684 0.005000 1.54977 7.83777 15.58143 0.015105 0.001288 -0.012433 6.18792 1.98753 13.87595 -0.021326 -0.003960 -0.026471 5.15501 2.88747 15.58143 0.015105 0.001288 -0.012433 2.58269 6.93783 13.87595 -0.021326 -0.003960 -0.026471 0.27551 7.04057 15.20892 0.003582 -0.005132 0.000359 0.41206 2.33447 14.51408 0.007457 0.003767 0.001836 3.88075 2.09028 15.20892 0.003582 -0.005132 0.000359 4.01729 7.28476 14.51408 0.007457 0.003767 0.001836 1.04934 1.18330 19.88178 -0.005959 0.022896 -0.039009 1.10023 6.93377 21.59707 0.005736 -0.031346 -0.014671 4.65457 6.13359 19.88178 -0.005959 0.022896 -0.039009 4.70546 1.98347 21.59707 0.005736 -0.031346 -0.014671 2.01770 0.05262 20.48154 -0.022603 0.008903 0.002980 1.99512 8.17316 21.52800 -0.006110 -0.007797 0.017042 5.62294 5.00291 20.48154 -0.022603 0.008903 0.002980 5.60035 3.22286 21.52800 -0.006110 -0.007797 0.017042 0.86849 4.95731 20.49571 -0.002186 -0.008039 -0.007936 0.91158 3.22826 21.54639 -0.014703 -0.001724 -0.008268 4.47372 0.00701 20.49571 -0.002186 -0.008039 -0.007936 4.51682 8.17856 21.54639 -0.014703 -0.001724 -0.008268 1.84354 6.08858 19.88190 0.010853 0.020207 -0.052198 1.77527 1.98318 21.71032 -0.007687 -0.013173 0.005597 5.44878 1.13828 19.88190 0.010853 0.020207 -0.052198 5.38051 6.93348 21.71032 -0.007687 -0.013173 0.005597 2.68076 5.99109 23.17773 -0.005017 0.008976 -0.003750 2.43536 3.20258 18.87306 -0.004994 -0.007480 -0.017390 6.28599 1.04080 23.17773 -0.005017 0.008976 -0.003750 6.04059 8.15288 18.87306 -0.004994 -0.007480 -0.017390 -0.61663 -0.32916 23.85702 -0.004604 -0.005316 0.001665 0.43706 8.02148 18.88445 -0.011053 -0.002091 -0.001023 2.98860 4.62113 23.85702 -0.004604 -0.005316 0.001665 4.04230 3.07118 18.88445 -0.011053 -0.002091 -0.001023 ----------------------------------------------------------------------------------- total drift: 0.000355 0.002583 -0.000463 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8313400063 eV energy without entropy= -504.8313400063 energy(sigma->0) = -504.83134001 d Force = 0.1962702E-03[-0.156E-03, 0.549E-03] d Energy = 0.2111020E-03-0.148E-04 d Force =-0.2222858E+02[-0.222E+02,-0.222E+02] d Ewald =-0.2222859E+02 0.382E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7474973E-03 (-0.6126900E-01) number of electron 319.9999999 magnetization augmentation part 24.2903303 magnetization free energy = -0.499467905904E+03 energy without entropy= -0.499467905904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1221293E-02 (-0.1282917E-02) number of electron 319.9999999 magnetization augmentation part 24.2901318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.499469127197E+03 energy without entropy= -0.499469127197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4667463E-04 (-0.2487840E-04) number of electron 319.9999999 magnetization augmentation part 24.2907163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 0.9923 1.8565 free energy = -0.499469080522E+03 energy without entropy= -0.499469080522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3317429E-05 (-0.1706025E-04) number of electron 319.9999999 magnetization augmentation part 24.2908405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.1760 1.0485 1.0485 free energy = -0.499469077205E+03 energy without entropy= -0.499469077205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 437( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4308175E-05 (-0.3940905E-05) number of electron 319.9999999 magnetization augmentation part 24.2908405 magnetization free energy = -0.499469081513E+03 energy without entropy= -0.499469081513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6730 2 -41.6730 3 -44.6674 4 -44.6674 5-100.1216 6 -96.1271 7-100.1216 8 -96.1271 9 -79.8837 10 -75.7879 11 -79.8837 12 -75.7879 13 -80.2243 14 -75.4182 15 -80.2243 16 -75.4182 17 -79.4646 18 -76.2243 19 -79.4646 20 -76.2243 21 -79.8060 22 -76.0383 23 -79.8060 24 -76.0383 25 -78.5676 26 -77.1781 27 -78.5676 28 -77.1781 29 -78.5483 30 -76.6896 31 -78.5483 32 -76.6896 33 -77.5711 34 -77.3561 35 -77.5711 36 -77.3561 37 -80.8101 38 -80.7527 39 -80.8101 40 -80.7527 41 -80.7613 42 -80.6443 43 -80.7613 44 -80.6443 45 -81.6087 46 -79.9369 47 -81.6087 48 -79.9369 49 -42.5321 50 -39.4287 51 -42.5321 52 -39.4287 53 -42.3141 54 -40.6982 55 -42.3141 56 -40.6982 57 -42.3553 58 -39.9290 59 -42.3553 60 -39.9290 61 -42.1113 62 -39.8432 63 -42.1113 64 -39.8432 65 -41.4245 66 -39.7249 67 -41.4245 68 -39.7249 69 -40.0111 70 -41.0978 71 -40.0111 72 -41.0978 73 -43.7880 74 -44.2290 75 -43.7880 76 -44.2290 77 -44.1783 78 -44.1235 79 -44.1783 80 -44.1235 81 -44.1243 82 -44.1284 83 -44.1243 84 -44.1284 85 -43.5646 86 -44.1339 87 -43.5646 88 -44.1339 89 -45.4085 90 -43.3410 91 -45.4085 92 -43.3410 93 -45.4362 94 -43.2679 95 -45.4362 96 -43.2679 E-fermi : -1.7284 XC(G=0): -4.2158 alpha+bet : -3.1374 Fermi energy: -1.7284209182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5755 2.00000 2 -28.5573 2.00000 3 -26.3144 2.00000 4 -26.3021 2.00000 5 -25.7682 2.00000 6 -25.6704 2.00000 7 -25.5776 2.00000 8 -25.4958 2.00000 9 -25.4783 2.00000 10 -25.2422 2.00000 11 -25.1303 2.00000 12 -25.0795 2.00000 13 -24.6635 2.00000 14 -24.6574 2.00000 15 -24.5570 2.00000 16 -24.5351 2.00000 17 -24.4328 2.00000 18 -24.4127 2.00000 19 -24.3834 2.00000 20 -24.3693 2.00000 21 -24.1813 2.00000 22 -24.0825 2.00000 23 -23.3607 2.00000 24 -23.3331 2.00000 25 -23.2537 2.00000 26 -23.2489 2.00000 27 -22.2115 2.00000 28 -22.2108 2.00000 29 -21.8855 2.00000 30 -21.8815 2.00000 31 -21.7321 2.00000 32 -21.6519 2.00000 33 -21.3670 2.00000 34 -21.2561 2.00000 35 -20.4933 2.00000 36 -20.4240 2.00000 37 -20.3918 2.00000 38 -20.3600 2.00000 39 -20.1879 2.00000 40 -20.1203 2.00000 41 -14.8759 2.00000 42 -14.4909 2.00000 43 -14.1422 2.00000 44 -14.1142 2.00000 45 -13.9027 2.00000 46 -13.7873 2.00000 47 -13.5325 2.00000 48 -13.1977 2.00000 49 -12.9951 2.00000 50 -12.8786 2.00000 51 -12.8779 2.00000 52 -12.8711 2.00000 53 -12.6606 2.00000 54 -12.6285 2.00000 55 -12.0659 2.00000 56 -11.8879 2.00000 57 -11.8394 2.00000 58 -11.7003 2.00000 59 -11.6542 2.00000 60 -11.3221 2.00000 61 -11.2879 2.00000 62 -11.2567 2.00000 63 -11.1154 2.00000 64 -10.9792 2.00000 65 -10.8613 2.00000 66 -10.7822 2.00000 67 -10.7678 2.00000 68 -10.7128 2.00000 69 -10.6127 2.00000 70 -10.5493 2.00000 71 -10.4201 2.00000 72 -10.3266 2.00000 73 -10.2292 2.00000 74 -10.1056 2.00000 75 -10.0621 2.00000 76 -10.0612 2.00000 77 -10.0435 2.00000 78 -9.8017 2.00000 79 -9.7819 2.00000 80 -9.7605 2.00000 81 -9.7474 2.00000 82 -9.6773 2.00000 83 -9.6483 2.00000 84 -9.5297 2.00000 85 -9.2052 2.00000 86 -8.9079 2.00000 87 -8.8074 2.00000 88 -8.6967 2.00000 89 -8.5577 2.00000 90 -8.5184 2.00000 91 -8.4880 2.00000 92 -8.3955 2.00000 93 -8.3856 2.00000 94 -8.3265 2.00000 95 -8.2680 2.00000 96 -8.2599 2.00000 97 -8.1542 2.00000 98 -8.1122 2.00000 99 -8.0236 2.00000 100 -8.0042 2.00000 101 -7.9626 2.00000 102 -7.9510 2.00000 103 -7.9379 2.00000 104 -7.9343 2.00000 105 -7.8749 2.00000 106 -7.8630 2.00000 107 -7.7943 2.00000 108 -7.7861 2.00000 109 -7.7589 2.00000 110 -7.5856 2.00000 111 -7.5778 2.00000 112 -7.5408 2.00000 113 -7.5285 2.00000 114 -7.3651 2.00000 115 -7.2306 2.00000 116 -7.0016 2.00000 117 -6.8788 2.00000 118 -6.8402 2.00000 119 -6.8357 2.00000 120 -6.8030 2.00000 121 -6.7449 2.00000 122 -6.7104 2.00000 123 -6.5711 2.00000 124 -6.5613 2.00000 125 -6.3900 2.00000 126 -6.3782 2.00000 127 -6.2886 2.00000 128 -6.2822 2.00000 129 -6.2315 2.00000 130 -6.1341 2.00000 131 -6.0854 2.00000 132 -6.0245 2.00000 133 -5.4415 2.00000 134 -5.4034 2.00000 135 -5.3834 2.00000 136 -5.2765 2.00000 137 -5.1257 2.00000 138 -5.0601 2.00000 139 -4.9348 2.00000 140 -4.8082 2.00000 141 -4.5841 2.00000 142 -4.5617 2.00000 143 -4.5126 2.00000 144 -4.3469 2.00000 145 -4.3387 2.00000 146 -4.2517 2.00000 147 -4.0112 2.00000 148 -3.9881 2.00000 149 -3.9025 2.00000 150 -3.8899 2.00000 151 -3.7952 2.00000 152 -3.7741 2.00000 153 -3.6003 2.00000 154 -3.4902 2.00000 155 -2.5405 2.00000 156 -2.4898 2.00000 157 -2.3392 2.00000 158 -2.2345 2.00000 159 -2.0475 2.00000 160 -2.0268 2.00000 161 -1.4415 0.00000 162 -0.1860 0.00000 163 0.0452 0.00000 164 0.4627 0.00000 165 1.0331 0.00000 166 1.2782 0.00000 167 1.6626 0.00000 168 1.8489 0.00000 169 1.9516 0.00000 170 1.9890 0.00000 171 2.0596 0.00000 172 2.3340 0.00000 173 2.4567 0.00000 174 2.4593 0.00000 175 2.6415 0.00000 176 2.7732 0.00000 177 2.9008 0.00000 178 2.9040 0.00000 179 2.9411 0.00000 180 2.9895 0.00000 181 3.0243 0.00000 182 3.1949 0.00000 183 3.2613 0.00000 184 3.3186 0.00000 185 3.4443 0.00000 186 3.4638 0.00000 187 3.5543 0.00000 188 3.7099 0.00000 189 3.7622 0.00000 190 3.7810 0.00000 191 3.8557 0.00000 192 3.9583 0.00000 193 4.1079 0.00000 194 4.1243 0.00000 195 4.1747 0.00000 196 4.2063 0.00000 197 4.2643 0.00000 198 4.4645 0.00000 199 4.4884 0.00000 200 4.5528 0.00000 201 4.7542 0.00000 202 5.0696 0.00000 203 5.0706 0.00000 204 5.0853 0.00000 205 5.1437 0.00000 206 5.2023 0.00000 207 5.2121 0.00000 208 5.3072 0.00000 209 5.3345 0.00000 210 5.3770 0.00000 211 5.4411 0.00000 212 5.4830 0.00000 213 5.5320 0.00000 214 5.5598 0.00000 215 5.6201 0.00000 216 5.6637 0.00000 217 5.7139 0.00000 218 5.7756 0.00000 219 5.7970 0.00000 220 5.8204 0.00000 221 5.8295 0.00000 222 5.9308 0.00000 223 6.0047 0.00000 224 6.0297 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5688 2.00000 2 -28.5597 2.00000 3 -26.3107 2.00000 4 -26.3046 2.00000 5 -25.7501 2.00000 6 -25.7039 2.00000 7 -25.5533 2.00000 8 -25.5144 2.00000 9 -25.4293 2.00000 10 -25.3125 2.00000 11 -25.1217 2.00000 12 -25.0973 2.00000 13 -24.7161 2.00000 14 -24.7052 2.00000 15 -24.5507 2.00000 16 -24.5398 2.00000 17 -24.4893 2.00000 18 -24.4745 2.00000 19 -24.2601 2.00000 20 -24.2308 2.00000 21 -24.1617 2.00000 22 -24.0883 2.00000 23 -23.3562 2.00000 24 -23.3426 2.00000 25 -23.2510 2.00000 26 -23.2489 2.00000 27 -22.2077 2.00000 28 -22.2070 2.00000 29 -21.9244 2.00000 30 -21.9221 2.00000 31 -21.6801 2.00000 32 -21.6412 2.00000 33 -21.3300 2.00000 34 -21.2771 2.00000 35 -20.4738 2.00000 36 -20.4352 2.00000 37 -20.3939 2.00000 38 -20.3818 2.00000 39 -20.1672 2.00000 40 -20.1334 2.00000 41 -14.8474 2.00000 42 -14.6742 2.00000 43 -14.1358 2.00000 44 -14.1207 2.00000 45 -13.9094 2.00000 46 -13.8375 2.00000 47 -13.3927 2.00000 48 -13.3066 2.00000 49 -13.1303 2.00000 50 -13.0947 2.00000 51 -12.8364 2.00000 52 -12.8145 2.00000 53 -12.6182 2.00000 54 -12.5581 2.00000 55 -11.9961 2.00000 56 -11.9662 2.00000 57 -11.6411 2.00000 58 -11.5595 2.00000 59 -11.5511 2.00000 60 -11.3114 2.00000 61 -11.2776 2.00000 62 -11.2608 2.00000 63 -11.0533 2.00000 64 -10.9705 2.00000 65 -10.8724 2.00000 66 -10.8477 2.00000 67 -10.7979 2.00000 68 -10.6802 2.00000 69 -10.5758 2.00000 70 -10.5228 2.00000 71 -10.3326 2.00000 72 -10.2810 2.00000 73 -10.1488 2.00000 74 -10.1258 2.00000 75 -10.0967 2.00000 76 -10.0621 2.00000 77 -10.0385 2.00000 78 -10.0051 2.00000 79 -9.7686 2.00000 80 -9.7562 2.00000 81 -9.7391 2.00000 82 -9.6383 2.00000 83 -9.5885 2.00000 84 -9.4918 2.00000 85 -9.1717 2.00000 86 -8.9432 2.00000 87 -8.8530 2.00000 88 -8.7340 2.00000 89 -8.6128 2.00000 90 -8.5764 2.00000 91 -8.3896 2.00000 92 -8.3820 2.00000 93 -8.3373 2.00000 94 -8.3284 2.00000 95 -8.2570 2.00000 96 -8.2244 2.00000 97 -8.1737 2.00000 98 -8.1389 2.00000 99 -8.0982 2.00000 100 -8.0637 2.00000 101 -8.0557 2.00000 102 -8.0137 2.00000 103 -7.9901 2.00000 104 -7.8853 2.00000 105 -7.8747 2.00000 106 -7.8210 2.00000 107 -7.7966 2.00000 108 -7.7357 2.00000 109 -7.6893 2.00000 110 -7.6080 2.00000 111 -7.5707 2.00000 112 -7.5693 2.00000 113 -7.5203 2.00000 114 -7.5187 2.00000 115 -7.1565 2.00000 116 -7.0922 2.00000 117 -6.8794 2.00000 118 -6.8735 2.00000 119 -6.8085 2.00000 120 -6.7599 2.00000 121 -6.7529 2.00000 122 -6.7235 2.00000 123 -6.4832 2.00000 124 -6.4815 2.00000 125 -6.4048 2.00000 126 -6.3833 2.00000 127 -6.3390 2.00000 128 -6.2567 2.00000 129 -6.2298 2.00000 130 -6.2200 2.00000 131 -6.1384 2.00000 132 -6.1168 2.00000 133 -5.4765 2.00000 134 -5.4501 2.00000 135 -5.3575 2.00000 136 -5.2833 2.00000 137 -5.0911 2.00000 138 -5.0564 2.00000 139 -4.9001 2.00000 140 -4.8515 2.00000 141 -4.5820 2.00000 142 -4.5729 2.00000 143 -4.4475 2.00000 144 -4.3780 2.00000 145 -4.3476 2.00000 146 -4.3201 2.00000 147 -4.0276 2.00000 148 -4.0222 2.00000 149 -3.8818 2.00000 150 -3.8583 2.00000 151 -3.7965 2.00000 152 -3.7946 2.00000 153 -3.5635 2.00000 154 -3.5079 2.00000 155 -2.5150 2.00000 156 -2.4913 2.00000 157 -2.3102 2.00000 158 -2.2584 2.00000 159 -2.0489 2.00000 160 -2.0390 2.00000 161 -1.0809 0.00000 162 -0.3541 0.00000 163 0.3821 0.00000 164 0.5998 0.00000 165 0.7400 0.00000 166 1.2881 0.00000 167 1.4614 0.00000 168 1.7075 0.00000 169 1.8767 0.00000 170 1.9347 0.00000 171 2.1835 0.00000 172 2.3479 0.00000 173 2.4622 0.00000 174 2.5112 0.00000 175 2.5844 0.00000 176 2.7105 0.00000 177 2.8698 0.00000 178 2.8879 0.00000 179 3.0352 0.00000 180 3.0769 0.00000 181 3.1134 0.00000 182 3.1650 0.00000 183 3.3235 0.00000 184 3.3617 0.00000 185 3.4248 0.00000 186 3.4858 0.00000 187 3.5266 0.00000 188 3.5573 0.00000 189 3.7779 0.00000 190 3.8743 0.00000 191 3.9788 0.00000 192 3.9849 0.00000 193 4.2374 0.00000 194 4.2827 0.00000 195 4.3498 0.00000 196 4.3765 0.00000 197 4.3842 0.00000 198 4.4946 0.00000 199 4.6281 0.00000 200 4.6419 0.00000 201 4.7509 0.00000 202 4.7831 0.00000 203 4.8862 0.00000 204 5.0179 0.00000 205 5.0490 0.00000 206 5.1057 0.00000 207 5.1448 0.00000 208 5.2552 0.00000 209 5.2667 0.00000 210 5.3582 0.00000 211 5.4038 0.00000 212 5.4171 0.00000 213 5.5827 0.00000 214 5.5856 0.00000 215 5.6687 0.00000 216 5.7067 0.00000 217 5.7506 0.00000 218 5.7624 0.00000 219 5.8164 0.00000 220 5.8286 0.00000 221 5.8861 0.00000 222 5.8975 0.00000 223 6.0083 0.00000 224 6.0454 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5664 2.00000 2 -28.5664 2.00000 3 -26.3081 2.00000 4 -26.3081 2.00000 5 -25.7145 2.00000 6 -25.7145 2.00000 7 -25.5952 2.00000 8 -25.5952 2.00000 9 -25.2760 2.00000 10 -25.2760 2.00000 11 -25.1407 2.00000 12 -25.1407 2.00000 13 -24.6590 2.00000 14 -24.6590 2.00000 15 -24.5461 2.00000 16 -24.5461 2.00000 17 -24.4219 2.00000 18 -24.4219 2.00000 19 -24.3770 2.00000 20 -24.3770 2.00000 21 -24.1279 2.00000 22 -24.1279 2.00000 23 -23.3474 2.00000 24 -23.3474 2.00000 25 -23.2513 2.00000 26 -23.2513 2.00000 27 -22.2112 2.00000 28 -22.2112 2.00000 29 -21.8846 2.00000 30 -21.8846 2.00000 31 -21.6907 2.00000 32 -21.6907 2.00000 33 -21.3152 2.00000 34 -21.3152 2.00000 35 -20.4559 2.00000 36 -20.4559 2.00000 37 -20.3739 2.00000 38 -20.3739 2.00000 39 -20.1552 2.00000 40 -20.1552 2.00000 41 -14.7340 2.00000 42 -14.7340 2.00000 43 -14.1255 2.00000 44 -14.1255 2.00000 45 -13.6791 2.00000 46 -13.6791 2.00000 47 -13.5007 2.00000 48 -13.5007 2.00000 49 -12.9534 2.00000 50 -12.9534 2.00000 51 -12.8460 2.00000 52 -12.8460 2.00000 53 -12.6901 2.00000 54 -12.6901 2.00000 55 -11.9384 2.00000 56 -11.9384 2.00000 57 -11.7157 2.00000 58 -11.7157 2.00000 59 -11.5238 2.00000 60 -11.5238 2.00000 61 -11.2862 2.00000 62 -11.2862 2.00000 63 -11.0163 2.00000 64 -11.0163 2.00000 65 -10.8486 2.00000 66 -10.8486 2.00000 67 -10.7884 2.00000 68 -10.7884 2.00000 69 -10.5781 2.00000 70 -10.5781 2.00000 71 -10.3653 2.00000 72 -10.3653 2.00000 73 -10.1385 2.00000 74 -10.1385 2.00000 75 -10.0815 2.00000 76 -10.0815 2.00000 77 -9.8739 2.00000 78 -9.8739 2.00000 79 -9.7805 2.00000 80 -9.7805 2.00000 81 -9.7082 2.00000 82 -9.7082 2.00000 83 -9.6203 2.00000 84 -9.6203 2.00000 85 -9.0340 2.00000 86 -9.0340 2.00000 87 -8.7306 2.00000 88 -8.7306 2.00000 89 -8.5371 2.00000 90 -8.5371 2.00000 91 -8.4817 2.00000 92 -8.4817 2.00000 93 -8.3387 2.00000 94 -8.3387 2.00000 95 -8.2254 2.00000 96 -8.2254 2.00000 97 -8.1684 2.00000 98 -8.1684 2.00000 99 -8.0521 2.00000 100 -8.0521 2.00000 101 -8.0088 2.00000 102 -8.0088 2.00000 103 -7.8886 2.00000 104 -7.8886 2.00000 105 -7.8090 2.00000 106 -7.8090 2.00000 107 -7.7668 2.00000 108 -7.7668 2.00000 109 -7.6550 2.00000 110 -7.6550 2.00000 111 -7.5536 2.00000 112 -7.5536 2.00000 113 -7.5154 2.00000 114 -7.5154 2.00000 115 -7.1582 2.00000 116 -7.1582 2.00000 117 -6.9166 2.00000 118 -6.9166 2.00000 119 -6.7830 2.00000 120 -6.7830 2.00000 121 -6.7400 2.00000 122 -6.7400 2.00000 123 -6.4992 2.00000 124 -6.4992 2.00000 125 -6.3599 2.00000 126 -6.3599 2.00000 127 -6.2637 2.00000 128 -6.2637 2.00000 129 -6.2315 2.00000 130 -6.2315 2.00000 131 -6.0608 2.00000 132 -6.0608 2.00000 133 -5.4005 2.00000 134 -5.4005 2.00000 135 -5.3301 2.00000 136 -5.3301 2.00000 137 -5.1010 2.00000 138 -5.1010 2.00000 139 -4.8629 2.00000 140 -4.8629 2.00000 141 -4.5601 2.00000 142 -4.5601 2.00000 143 -4.4024 2.00000 144 -4.4024 2.00000 145 -4.3467 2.00000 146 -4.3467 2.00000 147 -4.0151 2.00000 148 -4.0151 2.00000 149 -3.8658 2.00000 150 -3.8658 2.00000 151 -3.8137 2.00000 152 -3.8137 2.00000 153 -3.5397 2.00000 154 -3.5397 2.00000 155 -2.5079 2.00000 156 -2.5079 2.00000 157 -2.2864 2.00000 158 -2.2864 2.00000 159 -2.0420 2.00000 160 -2.0420 2.00000 161 -0.9997 0.00000 162 -0.9997 0.00000 163 0.4384 0.00000 164 0.4384 0.00000 165 1.2882 0.00000 166 1.2882 0.00000 167 1.6005 0.00000 168 1.6005 0.00000 169 1.9946 0.00000 170 1.9946 0.00000 171 2.2162 0.00000 172 2.2162 0.00000 173 2.5281 0.00000 174 2.5281 0.00000 175 2.6607 0.00000 176 2.6607 0.00000 177 2.8915 0.00000 178 2.8915 0.00000 179 2.9756 0.00000 180 2.9756 0.00000 181 3.0949 0.00000 182 3.0949 0.00000 183 3.2192 0.00000 184 3.2192 0.00000 185 3.4858 0.00000 186 3.4858 0.00000 187 3.5702 0.00000 188 3.5702 0.00000 189 3.6915 0.00000 190 3.6915 0.00000 191 3.8932 0.00000 192 3.8932 0.00000 193 4.2796 0.00000 194 4.2796 0.00000 195 4.3778 0.00000 196 4.3778 0.00000 197 4.4854 0.00000 198 4.4854 0.00000 199 4.6129 0.00000 200 4.6129 0.00000 201 4.8427 0.00000 202 4.8427 0.00000 203 4.9177 0.00000 204 4.9177 0.00000 205 5.0050 0.00000 206 5.0050 0.00000 207 5.2243 0.00000 208 5.2243 0.00000 209 5.2848 0.00000 210 5.2848 0.00000 211 5.4594 0.00000 212 5.4594 0.00000 213 5.5069 0.00000 214 5.5069 0.00000 215 5.6026 0.00000 216 5.6026 0.00000 217 5.7518 0.00000 218 5.7518 0.00000 219 5.8988 0.00000 220 5.8988 0.00000 221 5.9428 0.00000 222 5.9428 0.00000 223 6.0442 0.00000 224 6.0442 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5643 2.00000 2 -28.5643 2.00000 3 -26.3086 2.00000 4 -26.3063 2.00000 5 -25.7081 2.00000 6 -25.6952 2.00000 7 -25.6211 2.00000 8 -25.6097 2.00000 9 -25.2664 2.00000 10 -25.2571 2.00000 11 -25.1621 2.00000 12 -25.1580 2.00000 13 -24.7236 2.00000 14 -24.7158 2.00000 15 -24.5463 2.00000 16 -24.5442 2.00000 17 -24.4869 2.00000 18 -24.4717 2.00000 19 -24.2474 2.00000 20 -24.2462 2.00000 21 -24.1204 2.00000 22 -24.1193 2.00000 23 -23.3552 2.00000 24 -23.3429 2.00000 25 -23.2506 2.00000 26 -23.2503 2.00000 27 -22.2083 2.00000 28 -22.2066 2.00000 29 -21.9332 2.00000 30 -21.9186 2.00000 31 -21.6714 2.00000 32 -21.6383 2.00000 33 -21.3322 2.00000 34 -21.2808 2.00000 35 -20.4774 2.00000 36 -20.4337 2.00000 37 -20.3921 2.00000 38 -20.3821 2.00000 39 -20.1726 2.00000 40 -20.1275 2.00000 41 -14.7897 2.00000 42 -14.7681 2.00000 43 -14.1318 2.00000 44 -14.1198 2.00000 45 -13.7893 2.00000 46 -13.7786 2.00000 47 -13.4516 2.00000 48 -13.4292 2.00000 49 -13.1334 2.00000 50 -13.0997 2.00000 51 -12.8527 2.00000 52 -12.8222 2.00000 53 -12.5967 2.00000 54 -12.5845 2.00000 55 -11.8966 2.00000 56 -11.8141 2.00000 57 -11.7254 2.00000 58 -11.7007 2.00000 59 -11.4946 2.00000 60 -11.3422 2.00000 61 -11.3269 2.00000 62 -11.1805 2.00000 63 -11.0406 2.00000 64 -10.9760 2.00000 65 -10.8900 2.00000 66 -10.8581 2.00000 67 -10.8147 2.00000 68 -10.7029 2.00000 69 -10.6265 2.00000 70 -10.4368 2.00000 71 -10.3186 2.00000 72 -10.2492 2.00000 73 -10.1387 2.00000 74 -10.1338 2.00000 75 -10.0881 2.00000 76 -10.0440 2.00000 77 -10.0437 2.00000 78 -9.9983 2.00000 79 -9.7377 2.00000 80 -9.7362 2.00000 81 -9.7157 2.00000 82 -9.7093 2.00000 83 -9.5786 2.00000 84 -9.5655 2.00000 85 -9.1217 2.00000 86 -9.0716 2.00000 87 -8.7769 2.00000 88 -8.7746 2.00000 89 -8.6554 2.00000 90 -8.5888 2.00000 91 -8.3950 2.00000 92 -8.3624 2.00000 93 -8.3322 2.00000 94 -8.3145 2.00000 95 -8.2481 2.00000 96 -8.2190 2.00000 97 -8.1689 2.00000 98 -8.1620 2.00000 99 -8.1406 2.00000 100 -8.1018 2.00000 101 -8.0291 2.00000 102 -8.0126 2.00000 103 -7.9182 2.00000 104 -7.8867 2.00000 105 -7.8118 2.00000 106 -7.8094 2.00000 107 -7.7138 2.00000 108 -7.6939 2.00000 109 -7.6880 2.00000 110 -7.6294 2.00000 111 -7.6116 2.00000 112 -7.5493 2.00000 113 -7.5247 2.00000 114 -7.4798 2.00000 115 -7.2510 2.00000 116 -7.0933 2.00000 117 -7.0276 2.00000 118 -6.8212 2.00000 119 -6.8101 2.00000 120 -6.7619 2.00000 121 -6.7528 2.00000 122 -6.6983 2.00000 123 -6.5226 2.00000 124 -6.4286 2.00000 125 -6.4154 2.00000 126 -6.3481 2.00000 127 -6.3452 2.00000 128 -6.2775 2.00000 129 -6.2335 2.00000 130 -6.2304 2.00000 131 -6.1252 2.00000 132 -6.1209 2.00000 133 -5.5050 2.00000 134 -5.4158 2.00000 135 -5.3435 2.00000 136 -5.2681 2.00000 137 -5.0832 2.00000 138 -5.0560 2.00000 139 -4.9166 2.00000 140 -4.8701 2.00000 141 -4.6005 2.00000 142 -4.5114 2.00000 143 -4.4783 2.00000 144 -4.4041 2.00000 145 -4.3279 2.00000 146 -4.3201 2.00000 147 -4.0199 2.00000 148 -4.0163 2.00000 149 -3.9094 2.00000 150 -3.8410 2.00000 151 -3.8074 2.00000 152 -3.8031 2.00000 153 -3.5463 2.00000 154 -3.5103 2.00000 155 -2.5224 2.00000 156 -2.4908 2.00000 157 -2.3241 2.00000 158 -2.2404 2.00000 159 -2.0539 2.00000 160 -2.0298 2.00000 161 -0.7593 0.00000 162 -0.6996 0.00000 163 0.3209 0.00000 164 0.3333 0.00000 165 1.0575 0.00000 166 1.0602 0.00000 167 1.5549 0.00000 168 1.7357 0.00000 169 2.0597 0.00000 170 2.1077 0.00000 171 2.2627 0.00000 172 2.3540 0.00000 173 2.4205 0.00000 174 2.5563 0.00000 175 2.7061 0.00000 176 2.7331 0.00000 177 2.8054 0.00000 178 2.9178 0.00000 179 3.0591 0.00000 180 3.1182 0.00000 181 3.1229 0.00000 182 3.1633 0.00000 183 3.2693 0.00000 184 3.3102 0.00000 185 3.3616 0.00000 186 3.4713 0.00000 187 3.5323 0.00000 188 3.5762 0.00000 189 3.6612 0.00000 190 3.7079 0.00000 191 3.9533 0.00000 192 3.9794 0.00000 193 4.1569 0.00000 194 4.1660 0.00000 195 4.3044 0.00000 196 4.4087 0.00000 197 4.5338 0.00000 198 4.5454 0.00000 199 4.6643 0.00000 200 4.6852 0.00000 201 4.7868 0.00000 202 4.8280 0.00000 203 4.8793 0.00000 204 4.9483 0.00000 205 4.9499 0.00000 206 5.0055 0.00000 207 5.0969 0.00000 208 5.1767 0.00000 209 5.1924 0.00000 210 5.3326 0.00000 211 5.4251 0.00000 212 5.4728 0.00000 213 5.5763 0.00000 214 5.5934 0.00000 215 5.6211 0.00000 216 5.6386 0.00000 217 5.6698 0.00000 218 5.7290 0.00000 219 5.7716 0.00000 220 5.8394 0.00000 221 5.8501 0.00000 222 5.9124 0.00000 223 5.9243 0.00000 224 5.9703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.000 -0.001 0.008 -0.002 0.001 0.009 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.002 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.008 -0.041 0.024 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.017 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.015 -0.006 0.024 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.017 0.001 -0.003 0.015 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288848 Edisp (eV): -5.36315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79851.47193 80286.44914-86821.01511 -376.64456 360.50558 334.75410 Hartree 84625.51268 84957.76796-79028.19849 -205.68576 171.23038 201.14902 E(xc) -1470.92944 -1470.26810 -1473.78546 -0.86689 1.00194 0.90212 Local ************************161485.22332 551.99128 -492.77697 -509.96491 n-local -843.33953 -834.86572 -857.60695 -2.31195 0.41376 0.84861 augment 207.59162 208.36237 219.88489 1.92908 -2.54923 -1.54919 Kinetic 6076.87847 6073.67601 6266.26853 31.75346 -37.42322 -26.41975 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81742 -6.68377 -5.93696 0.12348 -0.08028 -0.01686 ------------------------------------------------------------------------------------- Total 3.99642 1.08780 -2.42757 0.28813 0.32195 -0.29685 in kB 3.44972 0.93899 -2.09549 0.24871 0.27791 -0.25624 external pressure = 0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.420E+01 0.329E+00 0.147E+03 -.338E+01 -.177E-02 -.148E+03 -.864E+00 -.328E+00 0.141E+01 0.171E-03 -.487E-04 -.162E-02 0.420E+01 0.329E+00 0.147E+03 -.338E+01 -.177E-02 -.148E+03 -.864E+00 -.328E+00 0.141E+01 0.171E-03 -.487E-04 -.162E-02 -.191E+01 0.106E+01 -.283E+03 0.172E+01 -.168E+01 0.282E+03 0.198E+00 0.653E+00 0.110E+01 -.220E-03 -.120E-04 -.445E-03 -.191E+01 0.106E+01 -.283E+03 0.172E+01 -.168E+01 0.282E+03 0.198E+00 0.653E+00 0.110E+01 -.220E-03 -.120E-04 -.445E-03 -.613E+01 -.514E+01 -.293E+03 0.507E+01 0.669E+01 0.287E+03 0.107E+01 -.155E+01 0.592E+01 0.293E-04 0.279E-03 0.141E-02 0.227E+01 0.412E+01 0.996E+03 -.343E+01 -.700E+01 -.100E+04 0.117E+01 0.284E+01 0.581E+01 -.150E-02 0.101E-02 -.611E-02 -.613E+01 -.514E+01 -.293E+03 0.507E+01 0.669E+01 0.287E+03 0.107E+01 -.155E+01 0.592E+01 0.293E-04 0.279E-03 0.141E-02 0.227E+01 0.412E+01 0.996E+03 -.343E+01 -.700E+01 -.100E+04 0.117E+01 0.284E+01 0.581E+01 -.150E-02 0.101E-02 -.611E-02 -.187E+03 0.114E+03 -.194E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.223E+02 0.905E+01 -.872E-03 -.648E-03 0.211E-02 0.210E+03 -.140E+03 0.116E+04 -.244E+03 0.165E+03 -.118E+04 0.334E+02 -.251E+02 0.206E+02 -.308E-02 0.218E-02 -.649E-02 -.187E+03 0.114E+03 -.194E+03 0.223E+03 -.137E+03 0.184E+03 -.358E+02 0.223E+02 0.905E+01 -.872E-03 -.648E-03 0.211E-02 0.210E+03 -.140E+03 0.116E+04 -.244E+03 0.165E+03 -.118E+04 0.334E+02 -.251E+02 0.206E+02 -.308E-02 0.218E-02 -.649E-02 -.635E+01 -.846E+02 -.872E+03 0.728E+01 0.948E+02 0.903E+03 -.926E+00 -.101E+02 -.305E+02 -.630E-03 -.638E-03 0.347E-03 -.209E+02 0.237E+03 0.125E+04 0.250E+02 -.280E+03 -.128E+04 -.411E+01 0.426E+02 0.319E+02 0.227E-02 -.314E-02 -.222E-02 -.635E+01 -.846E+02 -.872E+03 0.728E+01 0.948E+02 0.903E+03 -.926E+00 -.101E+02 -.305E+02 -.630E-03 -.638E-03 0.347E-03 -.209E+02 0.237E+03 0.125E+04 0.250E+02 -.280E+03 -.128E+04 -.411E+01 0.426E+02 0.319E+02 0.227E-02 -.314E-02 -.222E-02 -.342E+01 -.208E+03 0.221E+02 0.378E+01 0.250E+03 -.519E+02 -.365E+00 -.416E+02 0.298E+02 -.183E-03 -.626E-03 0.122E-02 0.648E+02 0.996E+02 0.475E+03 -.706E+02 -.113E+03 -.445E+03 0.574E+01 0.134E+02 -.298E+02 -.922E-03 0.267E-03 -.438E-02 -.342E+01 -.208E+03 0.221E+02 0.378E+01 0.250E+03 -.519E+02 -.365E+00 -.416E+02 0.298E+02 -.183E-03 -.626E-03 0.122E-02 0.648E+02 0.996E+02 0.475E+03 -.706E+02 -.113E+03 -.445E+03 0.574E+01 0.134E+02 -.298E+02 -.922E-03 0.267E-03 -.438E-02 0.176E+03 0.140E+03 -.217E+03 -.211E+03 -.166E+03 0.207E+03 0.346E+02 0.262E+02 0.969E+01 0.264E-03 0.479E-03 0.549E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.711E+01 0.111E-02 0.903E-03 -.461E-02 0.176E+03 0.140E+03 -.217E+03 -.211E+03 -.166E+03 0.207E+03 0.346E+02 0.262E+02 0.969E+01 0.264E-03 0.479E-03 0.549E-03 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.204E+02 0.711E+01 0.111E-02 0.903E-03 -.461E-02 -.932E+01 -.165E+02 0.199E+03 -.393E+01 0.974E+01 -.235E+03 0.133E+02 0.678E+01 0.355E+02 0.217E-02 -.580E-03 -.181E-02 0.217E+02 0.261E+02 0.608E+03 -.130E+02 -.371E+02 -.580E+03 -.878E+01 0.110E+02 -.276E+02 0.302E-02 -.280E-02 -.642E-02 -.932E+01 -.165E+02 0.199E+03 -.393E+01 0.974E+01 -.235E+03 0.133E+02 0.678E+01 0.355E+02 0.217E-02 -.580E-03 -.181E-02 0.217E+02 0.261E+02 0.608E+03 -.130E+02 -.371E+02 -.580E+03 -.878E+01 0.110E+02 -.276E+02 0.302E-02 -.280E-02 -.642E-02 -.330E+02 0.431E+02 0.960E+02 0.674E+02 -.567E+02 -.751E+02 -.343E+02 0.136E+02 -.209E+02 0.139E-03 -.302E-02 -.239E-02 0.479E+02 -.547E+02 0.758E+03 -.725E+02 0.638E+02 -.749E+03 0.247E+02 -.911E+01 -.888E+01 0.124E-02 -.527E-03 -.564E-02 -.330E+02 0.431E+02 0.960E+02 0.674E+02 -.567E+02 -.751E+02 -.343E+02 0.136E+02 -.209E+02 0.139E-03 -.302E-02 -.239E-02 0.479E+02 -.547E+02 0.758E+03 -.725E+02 0.638E+02 -.749E+03 0.247E+02 -.911E+01 -.888E+01 0.124E-02 -.527E-03 -.564E-02 0.535E+02 -.298E+02 0.179E+03 -.753E+02 0.406E+02 -.150E+03 0.217E+02 -.107E+02 -.291E+02 0.247E-02 0.176E-02 -.196E-02 -.548E+02 -.126E+02 0.509E+03 0.404E+02 -.432E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 0.482E-02 0.871E-03 -.267E-02 0.535E+02 -.298E+02 0.179E+03 -.753E+02 0.406E+02 -.150E+03 0.217E+02 -.107E+02 -.291E+02 0.247E-02 0.176E-02 -.196E-02 -.548E+02 -.126E+02 0.509E+03 0.404E+02 -.432E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 0.482E-02 0.871E-03 -.267E-02 0.885E-01 -.460E+01 -.773E+03 -.177E+02 0.641E+01 0.802E+03 0.177E+02 -.182E+01 -.281E+02 -.188E-03 -.195E-03 0.353E-03 0.378E+02 0.115E+01 -.109E+04 -.577E+02 0.150E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 -.695E-03 -.122E-02 -.382E-02 0.885E-01 -.460E+01 -.773E+03 -.177E+02 0.641E+01 0.802E+03 0.177E+02 -.182E+01 -.281E+02 -.188E-03 -.195E-03 0.353E-03 0.378E+02 0.115E+01 -.109E+04 -.577E+02 0.150E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 -.695E-03 -.122E-02 -.382E-02 0.124E+01 -.686E+00 -.771E+03 0.159E+02 0.324E+01 0.798E+03 -.172E+02 -.255E+01 -.267E+02 -.223E-02 -.164E-02 -.488E-03 -.347E+02 0.100E+02 -.109E+04 0.562E+02 0.792E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.316E-02 0.257E-02 -.106E-02 0.124E+01 -.686E+00 -.771E+03 0.159E+02 0.324E+01 0.798E+03 -.172E+02 -.255E+01 -.267E+02 -.223E-02 -.164E-02 -.488E-03 -.347E+02 0.100E+02 -.109E+04 0.562E+02 0.792E+01 0.111E+04 -.215E+02 -.179E+02 -.266E+02 -.316E-02 0.257E-02 -.106E-02 -.435E+02 -.161E+02 -.111E+04 0.771E+02 0.111E+02 0.109E+04 -.335E+02 0.500E+01 0.253E+02 -.628E-02 0.507E-02 -.581E-02 0.427E+01 -.673E+01 -.400E+03 -.285E+01 0.210E+02 0.426E+03 -.141E+01 -.143E+02 -.254E+02 -.421E-03 0.256E-03 0.181E-02 -.435E+02 -.161E+02 -.111E+04 0.771E+02 0.111E+02 0.109E+04 -.335E+02 0.500E+01 0.253E+02 -.628E-02 0.507E-02 -.581E-02 0.427E+01 -.673E+01 -.400E+03 -.285E+01 0.210E+02 0.426E+03 -.141E+01 -.143E+02 -.254E+02 -.421E-03 0.256E-03 0.181E-02 0.120E+02 -.541E+02 -.234E+02 -.140E+02 0.605E+02 0.284E+02 0.207E+01 -.642E+01 -.494E+01 0.564E-04 0.729E-04 -.103E-03 0.195E+01 0.124E+02 0.173E+03 -.141E+00 -.154E+02 -.178E+03 -.180E+01 0.290E+01 0.434E+01 0.142E-03 -.355E-03 -.147E-02 0.120E+02 -.541E+02 -.234E+02 -.140E+02 0.605E+02 0.284E+02 0.207E+01 -.642E+01 -.494E+01 0.564E-04 0.729E-04 -.103E-03 0.195E+01 0.124E+02 0.173E+03 -.141E+00 -.154E+02 -.178E+03 -.180E+01 0.290E+01 0.434E+01 0.142E-03 -.355E-03 -.147E-02 -.488E+02 0.279E+02 -.619E+01 0.549E+02 -.321E+02 0.971E+01 -.610E+01 0.424E+01 -.350E+01 0.574E-04 0.324E-05 -.234E-03 0.422E+02 -.245E+02 0.144E+03 -.476E+02 0.296E+02 -.147E+03 0.543E+01 -.507E+01 0.278E+01 -.197E-03 -.976E-05 -.113E-02 -.488E+02 0.279E+02 -.619E+01 0.549E+02 -.321E+02 0.971E+01 -.610E+01 0.424E+01 -.350E+01 0.574E-04 0.324E-05 -.234E-03 0.422E+02 -.245E+02 0.144E+03 -.476E+02 0.296E+02 -.147E+03 0.543E+01 -.507E+01 0.278E+01 -.197E-03 -.976E-05 -.113E-02 0.568E+02 0.464E+02 0.671E+02 -.627E+02 -.509E+02 -.709E+02 0.591E+01 0.450E+01 0.379E+01 0.768E-04 -.136E-03 -.334E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.376E+01 -.608E+00 -.236E-03 -.126E-03 -.990E-03 0.568E+02 0.464E+02 0.671E+02 -.627E+02 -.509E+02 -.709E+02 0.591E+01 0.450E+01 0.379E+01 0.768E-04 -.136E-03 -.334E-03 -.359E+02 -.230E+02 0.112E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.376E+01 -.608E+00 -.236E-03 -.126E-03 -.990E-03 0.248E+02 -.609E+02 0.181E+02 -.276E+02 0.685E+02 -.182E+02 0.271E+01 -.760E+01 0.125E+00 -.713E-04 0.219E-04 -.266E-03 -.110E+02 0.252E+02 0.191E+03 0.119E+02 -.309E+02 -.195E+03 -.831E+00 0.574E+01 0.456E+01 -.388E-04 0.178E-03 -.909E-03 0.248E+02 -.609E+02 0.181E+02 -.276E+02 0.685E+02 -.182E+02 0.271E+01 -.760E+01 0.125E+00 -.713E-04 0.219E-04 -.266E-03 -.110E+02 0.252E+02 0.191E+03 0.119E+02 -.309E+02 -.195E+03 -.831E+00 0.574E+01 0.456E+01 -.388E-04 0.178E-03 -.909E-03 -.700E+02 -.155E+02 0.691E+02 0.775E+02 0.163E+02 -.716E+02 -.752E+01 -.816E+00 0.259E+01 -.293E-03 0.173E-03 -.582E-03 -.389E+00 -.348E+01 0.159E+03 -.279E+01 0.403E+01 -.164E+03 0.318E+01 -.556E+00 0.457E+01 0.232E-03 0.105E-03 -.858E-03 -.700E+02 -.155E+02 0.691E+02 0.775E+02 0.163E+02 -.716E+02 -.752E+01 -.816E+00 0.259E+01 -.293E-03 0.173E-03 -.582E-03 -.389E+00 -.348E+01 0.159E+03 -.279E+01 0.403E+01 -.164E+03 0.318E+01 -.556E+00 0.457E+01 0.232E-03 0.105E-03 -.858E-03 0.283E+02 0.264E+02 0.810E+02 -.304E+02 -.302E+02 -.847E+02 0.207E+01 0.381E+01 0.369E+01 -.249E-04 0.286E-03 -.612E-03 -.609E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.168E+01 -.237E-03 -.176E-03 -.791E-03 0.283E+02 0.264E+02 0.810E+02 -.304E+02 -.302E+02 -.847E+02 0.207E+01 0.381E+01 0.369E+01 -.249E-04 0.286E-03 -.612E-03 -.609E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.168E+01 -.237E-03 -.176E-03 -.791E-03 0.223E+01 -.205E+02 -.434E+02 -.335E+01 0.248E+02 0.377E+02 0.113E+01 -.426E+01 0.564E+01 0.371E-04 0.161E-04 0.197E-03 0.187E+02 0.615E+02 -.145E+03 -.191E+02 -.686E+02 0.142E+03 0.492E+00 0.711E+01 0.276E+01 0.609E-04 -.186E-03 -.259E-03 0.223E+01 -.205E+02 -.434E+02 -.335E+01 0.248E+02 0.377E+02 0.113E+01 -.426E+01 0.564E+01 0.371E-04 0.161E-04 0.197E-03 0.187E+02 0.615E+02 -.145E+03 -.191E+02 -.686E+02 0.142E+03 0.492E+00 0.711E+01 0.276E+01 0.609E-04 -.186E-03 -.259E-03 -.491E+02 0.144E+02 -.107E+03 0.553E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.140E+01 0.568E-04 0.235E-04 0.131E-04 -.490E+02 -.200E+02 -.149E+03 0.552E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.316E+01 0.236E-03 -.357E-04 -.325E-03 -.491E+02 0.144E+02 -.107E+03 0.553E+02 -.185E+02 0.105E+03 -.617E+01 0.403E+01 0.140E+01 0.568E-04 0.235E-04 0.131E-04 -.490E+02 -.200E+02 -.149E+03 0.552E+02 0.225E+02 0.146E+03 -.623E+01 -.244E+01 0.316E+01 0.236E-03 -.357E-04 -.325E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.194E+02 0.104E+03 0.607E+01 0.405E+01 0.140E+01 -.255E-04 -.976E-04 0.110E-03 0.513E+02 -.174E+02 -.147E+03 -.578E+02 0.197E+02 0.144E+03 0.646E+01 -.229E+01 0.322E+01 0.131E-03 0.485E-04 -.103E-03 0.480E+02 0.154E+02 -.106E+03 -.541E+02 -.194E+02 0.104E+03 0.607E+01 0.405E+01 0.140E+01 -.255E-04 -.976E-04 0.110E-03 0.513E+02 -.174E+02 -.147E+03 -.578E+02 0.197E+02 0.144E+03 0.646E+01 -.229E+01 0.322E+01 0.131E-03 0.485E-04 -.103E-03 -.289E+01 -.150E+02 -.441E+02 0.403E+01 0.189E+02 0.386E+02 -.114E+01 -.389E+01 0.542E+01 -.537E-04 -.236E-04 0.123E-03 -.140E+02 0.666E+02 -.156E+03 0.142E+02 -.741E+02 0.154E+03 -.169E+00 0.752E+01 0.201E+01 -.104E-03 0.102E-03 -.300E-03 -.289E+01 -.150E+02 -.441E+02 0.403E+01 0.189E+02 0.386E+02 -.114E+01 -.389E+01 0.542E+01 -.537E-04 -.236E-04 0.123E-03 -.140E+02 0.666E+02 -.156E+03 0.142E+02 -.741E+02 0.154E+03 -.169E+00 0.752E+01 0.201E+01 -.104E-03 0.102E-03 -.300E-03 0.447E+02 -.679E+02 -.195E+03 -.494E+02 0.748E+02 0.196E+03 0.470E+01 -.693E+01 -.348E+00 -.918E-04 -.152E-03 -.698E-03 0.392E+02 0.105E+02 -.327E+01 -.459E+02 -.120E+02 -.890E+00 0.668E+01 0.150E+01 0.411E+01 -.173E-04 0.276E-05 0.283E-03 0.447E+02 -.679E+02 -.195E+03 -.494E+02 0.748E+02 0.196E+03 0.470E+01 -.693E+01 -.348E+00 -.918E-04 -.152E-03 -.698E-03 0.392E+02 0.105E+02 -.327E+01 -.459E+02 -.120E+02 -.890E+00 0.668E+01 0.150E+01 0.411E+01 -.173E-04 0.276E-05 0.283E-03 0.204E+02 0.477E+02 -.249E+03 -.224E+02 -.528E+02 0.255E+03 0.207E+01 0.515E+01 -.636E+01 -.112E-03 -.164E-03 -.503E-03 -.333E+02 0.204E+02 -.567E+01 0.396E+02 -.230E+02 0.168E+01 -.631E+01 0.255E+01 0.396E+01 -.535E-04 -.251E-04 0.284E-03 0.204E+02 0.477E+02 -.249E+03 -.224E+02 -.528E+02 0.255E+03 0.207E+01 0.515E+01 -.636E+01 -.112E-03 -.164E-03 -.503E-03 -.333E+02 0.204E+02 -.567E+01 0.396E+02 -.230E+02 0.168E+01 -.631E+01 0.255E+01 0.396E+01 -.535E-04 -.251E-04 0.284E-03 ----------------------------------------------------------------------------------------------- 0.103E+02 0.181E+02 0.162E+03 -.199E-12 0.380E-12 0.277E-11 -.103E+02 -.181E+02 -.162E+03 -.629E-02 0.203E-03 -.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11543 -0.17248 15.15772 -0.027725 0.008138 0.010988 3.48981 4.77782 15.15772 -0.027725 0.008138 0.010988 6.86404 9.14540 21.21892 -0.005871 0.022277 0.007864 3.25880 4.19511 21.21892 -0.005871 0.022277 0.007864 3.19949 8.19330 19.00231 0.016744 -0.000753 0.020786 3.95508 1.48568 12.68612 0.013926 -0.032026 0.058385 6.80472 3.24300 19.00231 0.016744 -0.000753 0.020786 0.34985 6.43597 12.68612 0.013926 -0.032026 0.058385 0.83398 2.43984 18.81097 -0.003957 0.004398 0.003372 6.46442 7.35172 12.31065 -0.033672 0.026529 -0.039091 4.43921 7.39013 18.81097 -0.003957 0.004398 0.003372 2.85918 2.40142 12.31065 -0.033672 0.026529 -0.039091 3.23972 8.71224 20.48810 0.007516 0.013888 -0.019502 4.07409 0.30406 11.86613 0.012722 -0.037686 -0.010499 6.84495 3.76194 20.48810 0.007516 0.013888 -0.019502 0.46886 5.25435 11.86613 0.012722 -0.037686 -0.010499 3.13047 9.36422 18.15764 0.005214 -0.000760 0.016373 3.67312 1.00382 14.15884 0.007193 0.011417 0.004854 6.73571 4.41393 18.15764 0.005214 -0.000760 0.016373 0.06789 5.95411 14.15884 0.007193 0.011417 0.004854 2.02455 7.30025 18.88597 -0.024099 -0.013913 -0.015088 5.24698 2.26795 12.76924 0.006845 0.008199 -0.002528 5.62978 2.34995 18.88597 -0.024099 -0.013913 -0.015088 1.64175 7.21825 12.76924 0.006845 0.008199 -0.002528 1.20022 0.63018 16.58142 0.023001 -0.025058 -0.001500 5.54131 8.73200 14.20226 0.008702 0.007478 0.060220 4.80546 5.58047 16.58142 0.023001 -0.025058 -0.001500 1.93607 3.78171 14.20226 0.008702 0.007478 0.060220 1.91383 5.04828 16.64692 0.038081 0.027110 0.010265 4.96361 4.64443 13.85294 0.022184 0.013745 0.009775 5.51907 0.09799 16.64692 0.038081 0.027110 0.010265 1.35837 9.59472 13.85294 0.022184 0.013745 0.009775 0.62470 7.74094 15.90497 -0.027986 0.011993 0.004417 6.78257 1.87253 14.72924 0.011284 0.001774 0.011024 4.22994 2.79065 15.90497 -0.027986 0.011993 0.004417 3.17733 6.82283 14.72924 0.011284 0.001774 0.011024 1.19968 0.58747 20.67996 0.020948 -0.020846 0.035799 1.15466 7.85370 21.96754 0.002612 0.022621 0.006056 4.80492 5.53777 20.67996 0.020948 -0.020846 0.035799 4.75990 2.90340 21.96754 0.002612 0.022621 0.006056 1.67945 5.50118 20.69408 -0.011846 -0.009587 0.038653 1.75707 2.93694 21.98138 0.022222 0.012828 0.016939 5.28468 0.55089 20.69408 -0.011846 -0.009587 0.038653 5.36230 7.88724 21.98138 0.022222 0.012828 0.016939 3.24192 5.19979 23.11657 -0.013482 -0.005402 -0.000041 3.25443 3.39615 19.38469 0.009761 -0.002812 0.003843 6.84715 0.24949 23.11657 -0.013482 -0.005402 -0.000041 6.85966 8.34644 19.38469 0.009761 -0.002812 0.003843 0.97157 1.36793 17.17296 -0.006058 0.014788 0.010712 5.89138 8.18347 13.38216 0.014172 -0.023201 -0.037481 4.57680 6.31823 17.17296 -0.006058 0.014788 0.010712 2.28614 3.23317 13.38216 0.014172 -0.023201 -0.037481 1.92234 0.13701 17.01917 -0.019903 0.005971 0.002827 4.87160 9.36543 13.84915 -0.011729 0.017871 -0.035030 5.52758 5.08730 17.01917 -0.019903 0.005971 0.002827 1.26637 4.41513 13.84915 -0.011729 0.017871 -0.035030 1.20966 4.53760 16.20344 -0.035252 -0.020519 -0.031057 5.82349 5.14934 13.93026 -0.007605 -0.007427 -0.003263 4.81490 9.48790 16.20344 -0.035252 -0.020519 -0.031057 2.21825 0.19904 13.93026 -0.007605 -0.007427 -0.003263 1.56915 5.97010 16.62040 0.005384 -0.000787 -0.002113 5.09152 3.86023 13.24587 0.008318 -0.008054 -0.007123 5.17438 1.01981 16.62040 0.005384 -0.000787 -0.002113 1.48628 8.81053 13.24587 0.008318 -0.008054 -0.007123 1.55109 7.83776 15.58256 0.009196 0.000831 -0.009198 6.18922 1.98770 13.87673 -0.014401 -0.007447 -0.011277 5.15632 2.88747 15.58256 0.009196 0.000831 -0.009198 2.58399 6.93800 13.87673 -0.014401 -0.007447 -0.011277 0.27655 7.04080 15.20960 0.005131 0.000334 0.005730 0.41354 2.33419 14.51471 0.010851 0.005068 0.003692 3.88179 2.09050 15.20960 0.005131 0.000334 0.005730 4.01877 7.28449 14.51471 0.010851 0.005068 0.003692 1.04852 1.18368 19.88252 -0.004658 0.019914 -0.037017 1.09894 6.93360 21.59615 0.006200 -0.022637 -0.011658 4.65376 6.13397 19.88252 -0.004658 0.019914 -0.037017 4.70418 1.98331 21.59615 0.006200 -0.022637 -0.011658 2.01692 0.05285 20.48150 -0.010322 0.000274 0.000059 1.99383 8.17294 21.52686 0.003846 -0.004449 0.012667 5.62215 5.00315 20.48150 -0.010322 0.000274 0.000059 5.59907 3.22265 21.52686 0.003846 -0.004449 0.012667 0.86732 4.95706 20.49455 -0.004040 -0.010247 -0.006066 0.91096 3.22918 21.54686 -0.022399 0.000220 -0.011395 4.47255 0.00676 20.49455 -0.004040 -0.010247 -0.006066 4.51619 8.17947 21.54686 -0.022399 0.000220 -0.011395 1.84248 6.08798 19.88088 0.012177 0.020423 -0.049548 1.77401 1.98399 21.71131 -0.006039 -0.017676 0.004847 5.44772 1.13769 19.88088 0.012177 0.020423 -0.049548 5.37925 6.93428 21.71131 -0.006039 -0.017676 0.004847 2.67929 5.99381 23.17499 -0.001862 0.004175 -0.003619 2.43524 3.20261 18.87294 0.000597 -0.005770 -0.013783 6.28452 1.04352 23.17499 -0.001862 0.004175 -0.003619 6.04047 8.15290 18.87294 0.000597 -0.005770 -0.013783 -0.62389 -0.32719 23.85557 -0.003575 -0.003240 -0.000180 0.43688 8.02136 18.88476 -0.008346 -0.001967 -0.002086 2.98134 4.62311 23.85557 -0.003575 -0.003240 -0.000180 4.04212 3.07106 18.88476 -0.008346 -0.001967 -0.002086 ----------------------------------------------------------------------------------- total drift: 0.006965 -0.000485 0.006657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8322311054 eV energy without entropy= -504.8322311054 energy(sigma->0) = -504.83223111 d Force = 0.8795305E-03[ 0.754E-03, 0.101E-02] d Energy = 0.8910991E-03-0.116E-04 d Force =-0.1493607E+02[-0.149E+02,-0.149E+02] d Ewald =-0.1493607E+02-0.983E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000891 1 .order -0.000880 -0.001005 -0.000754 (g-gl).g = 0.644E-02 g.g = 0.662E-02 gl.gl = 0.477E-02 g(Force) = 0.662E-02 g(Stress)= 0.000E+00 ortho =-0.499E-03 gamma = 1.34955 trial = 0.16903 opt step = 0.67614 (harmonic = 0.67617) maximal distance =0.01088512 next E = -504.833350 (d E = -0.00201) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1079030E-01 (-0.5505441E+00) number of electron 320.0000003 magnetization augmentation part 24.2874544 magnetization free energy = -0.499458286906E+03 energy without entropy= -0.499458286906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1084274E-01 (-0.1140991E-01) number of electron 320.0000003 magnetization augmentation part 24.2875048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.499469129647E+03 energy without entropy= -0.499469129647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4212141E-03 (-0.2203962E-03) number of electron 320.0000003 magnetization augmentation part 24.2887173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 0.9957 1.8642 free energy = -0.499468708433E+03 energy without entropy= -0.499468708433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5386185E-04 (-0.1491778E-03) number of electron 320.0000003 magnetization augmentation part 24.2889225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.1729 1.0527 1.0527 free energy = -0.499468654571E+03 energy without entropy= -0.499468654571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1872802E-04 (-0.3418600E-04) number of electron 320.0000003 magnetization augmentation part 24.2885549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.4225 1.0652 1.0652 0.8713 free energy = -0.499468673299E+03 energy without entropy= -0.499468673299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1288771E-04 (-0.3370379E-05) number of electron 320.0000003 magnetization augmentation part 24.2886268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 2.3947 1.6445 1.0083 1.0422 1.0422 free energy = -0.499468686186E+03 energy without entropy= -0.499468686186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1373371E-04 (-0.6114067E-06) number of electron 320.0000003 magnetization augmentation part 24.2886092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 2.6412 2.0742 0.9084 1.0652 1.0311 1.0311 free energy = -0.499468699920E+03 energy without entropy= -0.499468699920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1103253E-04 (-0.3697005E-06) number of electron 320.0000003 magnetization augmentation part 24.2886185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 2.5993 1.6360 1.6360 1.0499 1.0499 0.8892 1.1038 free energy = -0.499468710953E+03 energy without entropy= -0.499468710953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 438( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7575072E-05 (-0.1321020E-06) number of electron 320.0000003 magnetization augmentation part 24.2886185 magnetization free energy = -0.499468718528E+03 energy without entropy= -0.499468718528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6688 2 -41.6688 3 -44.6664 4 -44.6664 5-100.1168 6 -96.1402 7-100.1168 8 -96.1402 9 -79.8831 10 -75.7913 11 -79.8831 12 -75.7913 13 -80.2211 14 -75.4414 15 -80.2211 16 -75.4414 17 -79.4628 18 -76.2294 19 -79.4628 20 -76.2294 21 -79.7922 22 -76.0575 23 -79.7922 24 -76.0575 25 -78.5609 26 -77.1716 27 -78.5609 28 -77.1716 29 -78.5379 30 -76.7032 31 -78.5379 32 -76.7032 33 -77.5642 34 -77.3569 35 -77.5642 36 -77.3569 37 -80.8075 38 -80.7486 39 -80.8075 40 -80.7486 41 -80.7608 42 -80.6505 43 -80.7608 44 -80.6505 45 -81.6018 46 -79.9324 47 -81.6018 48 -79.9324 49 -42.5183 50 -39.4073 51 -42.5183 52 -39.4073 53 -42.3117 54 -40.6899 55 -42.3117 56 -40.6899 57 -42.3236 58 -39.9425 59 -42.3236 60 -39.9425 61 -42.0940 62 -39.8761 63 -42.0940 64 -39.8761 65 -41.4167 66 -39.7151 67 -41.4167 68 -39.7151 69 -39.9962 70 -41.0992 71 -39.9962 72 -41.0992 73 -43.7788 74 -44.2202 75 -43.7788 76 -44.2202 77 -44.1911 78 -44.1263 79 -44.1911 80 -44.1263 81 -44.1278 82 -44.1390 83 -44.1278 84 -44.1390 85 -43.5586 86 -44.1424 87 -43.5586 88 -44.1424 89 -45.3952 90 -43.3330 91 -45.3952 92 -43.3330 93 -45.4248 94 -43.2613 95 -45.4248 96 -43.2613 E-fermi : -1.7248 XC(G=0): -4.2168 alpha+bet : -3.1374 Fermi energy: -1.7247804550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5725 2.00000 2 -28.5543 2.00000 3 -26.3050 2.00000 4 -26.2924 2.00000 5 -25.7682 2.00000 6 -25.6697 2.00000 7 -25.5776 2.00000 8 -25.4957 2.00000 9 -25.4818 2.00000 10 -25.2456 2.00000 11 -25.1330 2.00000 12 -25.0824 2.00000 13 -24.6589 2.00000 14 -24.6529 2.00000 15 -24.5719 2.00000 16 -24.5502 2.00000 17 -24.4270 2.00000 18 -24.4106 2.00000 19 -24.3778 2.00000 20 -24.3616 2.00000 21 -24.1806 2.00000 22 -24.0809 2.00000 23 -23.3473 2.00000 24 -23.3195 2.00000 25 -23.2375 2.00000 26 -23.2326 2.00000 27 -22.2015 2.00000 28 -22.2006 2.00000 29 -21.8809 2.00000 30 -21.8772 2.00000 31 -21.7197 2.00000 32 -21.6395 2.00000 33 -21.3876 2.00000 34 -21.2765 2.00000 35 -20.5065 2.00000 36 -20.4418 2.00000 37 -20.4070 2.00000 38 -20.3713 2.00000 39 -20.1994 2.00000 40 -20.1308 2.00000 41 -14.8720 2.00000 42 -14.4873 2.00000 43 -14.1318 2.00000 44 -14.1030 2.00000 45 -13.8997 2.00000 46 -13.7866 2.00000 47 -13.5309 2.00000 48 -13.1997 2.00000 49 -12.9925 2.00000 50 -12.8772 2.00000 51 -12.8741 2.00000 52 -12.8632 2.00000 53 -12.6597 2.00000 54 -12.6266 2.00000 55 -12.0618 2.00000 56 -11.8866 2.00000 57 -11.8369 2.00000 58 -11.6988 2.00000 59 -11.6511 2.00000 60 -11.3152 2.00000 61 -11.2810 2.00000 62 -11.2525 2.00000 63 -11.1072 2.00000 64 -10.9597 2.00000 65 -10.8585 2.00000 66 -10.7868 2.00000 67 -10.7576 2.00000 68 -10.7064 2.00000 69 -10.6073 2.00000 70 -10.5519 2.00000 71 -10.4171 2.00000 72 -10.3278 2.00000 73 -10.2284 2.00000 74 -10.0986 2.00000 75 -10.0586 2.00000 76 -10.0579 2.00000 77 -10.0382 2.00000 78 -9.7990 2.00000 79 -9.7795 2.00000 80 -9.7569 2.00000 81 -9.7303 2.00000 82 -9.6793 2.00000 83 -9.6401 2.00000 84 -9.5350 2.00000 85 -9.2016 2.00000 86 -8.9032 2.00000 87 -8.8098 2.00000 88 -8.6927 2.00000 89 -8.5544 2.00000 90 -8.5149 2.00000 91 -8.4842 2.00000 92 -8.3935 2.00000 93 -8.3822 2.00000 94 -8.3225 2.00000 95 -8.2744 2.00000 96 -8.2588 2.00000 97 -8.1570 2.00000 98 -8.1084 2.00000 99 -8.0192 2.00000 100 -8.0008 2.00000 101 -7.9655 2.00000 102 -7.9486 2.00000 103 -7.9453 2.00000 104 -7.9306 2.00000 105 -7.8704 2.00000 106 -7.8602 2.00000 107 -7.7926 2.00000 108 -7.7832 2.00000 109 -7.7552 2.00000 110 -7.5876 2.00000 111 -7.5725 2.00000 112 -7.5363 2.00000 113 -7.5296 2.00000 114 -7.3651 2.00000 115 -7.2369 2.00000 116 -7.0033 2.00000 117 -6.8870 2.00000 118 -6.8487 2.00000 119 -6.8388 2.00000 120 -6.8086 2.00000 121 -6.7430 2.00000 122 -6.7068 2.00000 123 -6.5817 2.00000 124 -6.5632 2.00000 125 -6.3866 2.00000 126 -6.3789 2.00000 127 -6.2856 2.00000 128 -6.2795 2.00000 129 -6.2269 2.00000 130 -6.1417 2.00000 131 -6.0807 2.00000 132 -6.0187 2.00000 133 -5.4365 2.00000 134 -5.3971 2.00000 135 -5.3777 2.00000 136 -5.2690 2.00000 137 -5.1235 2.00000 138 -5.0577 2.00000 139 -4.9353 2.00000 140 -4.8074 2.00000 141 -4.5827 2.00000 142 -4.5643 2.00000 143 -4.5158 2.00000 144 -4.3531 2.00000 145 -4.3468 2.00000 146 -4.2561 2.00000 147 -4.0217 2.00000 148 -3.9974 2.00000 149 -3.9128 2.00000 150 -3.9049 2.00000 151 -3.8107 2.00000 152 -3.7860 2.00000 153 -3.6125 2.00000 154 -3.5013 2.00000 155 -2.5495 2.00000 156 -2.4987 2.00000 157 -2.3539 2.00000 158 -2.2476 2.00000 159 -2.0630 2.00000 160 -2.0429 2.00000 161 -1.4354 0.00000 162 -0.1790 0.00000 163 0.0540 0.00000 164 0.4708 0.00000 165 1.0400 0.00000 166 1.2864 0.00000 167 1.6730 0.00000 168 1.8532 0.00000 169 1.9581 0.00000 170 1.9920 0.00000 171 2.0662 0.00000 172 2.3384 0.00000 173 2.4619 0.00000 174 2.4674 0.00000 175 2.6486 0.00000 176 2.7732 0.00000 177 2.9028 0.00000 178 2.9099 0.00000 179 2.9438 0.00000 180 2.9958 0.00000 181 3.0317 0.00000 182 3.1988 0.00000 183 3.2681 0.00000 184 3.3229 0.00000 185 3.4481 0.00000 186 3.4640 0.00000 187 3.5684 0.00000 188 3.7117 0.00000 189 3.7708 0.00000 190 3.7871 0.00000 191 3.8648 0.00000 192 3.9654 0.00000 193 4.1129 0.00000 194 4.1205 0.00000 195 4.1817 0.00000 196 4.2093 0.00000 197 4.2711 0.00000 198 4.4630 0.00000 199 4.4905 0.00000 200 4.5570 0.00000 201 4.7570 0.00000 202 5.0759 0.00000 203 5.0796 0.00000 204 5.0862 0.00000 205 5.1440 0.00000 206 5.2032 0.00000 207 5.2135 0.00000 208 5.3057 0.00000 209 5.3418 0.00000 210 5.3830 0.00000 211 5.4451 0.00000 212 5.4835 0.00000 213 5.5314 0.00000 214 5.5590 0.00000 215 5.6165 0.00000 216 5.6635 0.00000 217 5.7114 0.00000 218 5.7751 0.00000 219 5.7962 0.00000 220 5.8268 0.00000 221 5.8298 0.00000 222 5.9326 0.00000 223 6.0019 0.00000 224 6.0300 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5658 2.00000 2 -28.5567 2.00000 3 -26.3012 2.00000 4 -26.2949 2.00000 5 -25.7500 2.00000 6 -25.7036 2.00000 7 -25.5533 2.00000 8 -25.5144 2.00000 9 -25.4324 2.00000 10 -25.3156 2.00000 11 -25.1243 2.00000 12 -25.0999 2.00000 13 -24.7095 2.00000 14 -24.6992 2.00000 15 -24.5656 2.00000 16 -24.5548 2.00000 17 -24.4875 2.00000 18 -24.4727 2.00000 19 -24.2546 2.00000 20 -24.2237 2.00000 21 -24.1611 2.00000 22 -24.0859 2.00000 23 -23.3426 2.00000 24 -23.3288 2.00000 25 -23.2349 2.00000 26 -23.2327 2.00000 27 -22.1976 2.00000 28 -22.1967 2.00000 29 -21.9192 2.00000 30 -21.9171 2.00000 31 -21.6694 2.00000 32 -21.6298 2.00000 33 -21.3497 2.00000 34 -21.2970 2.00000 35 -20.4856 2.00000 36 -20.4491 2.00000 37 -20.4111 2.00000 38 -20.3971 2.00000 39 -20.1780 2.00000 40 -20.1439 2.00000 41 -14.8428 2.00000 42 -14.6692 2.00000 43 -14.1254 2.00000 44 -14.1097 2.00000 45 -13.9076 2.00000 46 -13.8367 2.00000 47 -13.3909 2.00000 48 -13.3020 2.00000 49 -13.1260 2.00000 50 -13.0956 2.00000 51 -12.8369 2.00000 52 -12.8124 2.00000 53 -12.6163 2.00000 54 -12.5565 2.00000 55 -11.9925 2.00000 56 -11.9641 2.00000 57 -11.6392 2.00000 58 -11.5560 2.00000 59 -11.5484 2.00000 60 -11.3083 2.00000 61 -11.2707 2.00000 62 -11.2539 2.00000 63 -11.0443 2.00000 64 -10.9527 2.00000 65 -10.8694 2.00000 66 -10.8497 2.00000 67 -10.7893 2.00000 68 -10.6751 2.00000 69 -10.5718 2.00000 70 -10.5226 2.00000 71 -10.3314 2.00000 72 -10.2797 2.00000 73 -10.1473 2.00000 74 -10.1226 2.00000 75 -10.0964 2.00000 76 -10.0554 2.00000 77 -10.0318 2.00000 78 -10.0026 2.00000 79 -9.7602 2.00000 80 -9.7410 2.00000 81 -9.7360 2.00000 82 -9.6371 2.00000 83 -9.5855 2.00000 84 -9.4959 2.00000 85 -9.1686 2.00000 86 -8.9433 2.00000 87 -8.8499 2.00000 88 -8.7303 2.00000 89 -8.6087 2.00000 90 -8.5719 2.00000 91 -8.3849 2.00000 92 -8.3791 2.00000 93 -8.3327 2.00000 94 -8.3268 2.00000 95 -8.2552 2.00000 96 -8.2303 2.00000 97 -8.1785 2.00000 98 -8.1366 2.00000 99 -8.0943 2.00000 100 -8.0600 2.00000 101 -8.0541 2.00000 102 -8.0121 2.00000 103 -7.9880 2.00000 104 -7.8834 2.00000 105 -7.8798 2.00000 106 -7.8206 2.00000 107 -7.7921 2.00000 108 -7.7332 2.00000 109 -7.6856 2.00000 110 -7.6112 2.00000 111 -7.5719 2.00000 112 -7.5696 2.00000 113 -7.5170 2.00000 114 -7.5153 2.00000 115 -7.1617 2.00000 116 -7.0962 2.00000 117 -6.8867 2.00000 118 -6.8797 2.00000 119 -6.8115 2.00000 120 -6.7584 2.00000 121 -6.7510 2.00000 122 -6.7251 2.00000 123 -6.4907 2.00000 124 -6.4862 2.00000 125 -6.4019 2.00000 126 -6.3814 2.00000 127 -6.3390 2.00000 128 -6.2546 2.00000 129 -6.2265 2.00000 130 -6.2246 2.00000 131 -6.1339 2.00000 132 -6.1133 2.00000 133 -5.4709 2.00000 134 -5.4442 2.00000 135 -5.3519 2.00000 136 -5.2763 2.00000 137 -5.0883 2.00000 138 -5.0537 2.00000 139 -4.8987 2.00000 140 -4.8498 2.00000 141 -4.5831 2.00000 142 -4.5748 2.00000 143 -4.4503 2.00000 144 -4.3859 2.00000 145 -4.3559 2.00000 146 -4.3237 2.00000 147 -4.0379 2.00000 148 -4.0330 2.00000 149 -3.8924 2.00000 150 -3.8709 2.00000 151 -3.8116 2.00000 152 -3.8080 2.00000 153 -3.5752 2.00000 154 -3.5191 2.00000 155 -2.5240 2.00000 156 -2.5003 2.00000 157 -2.3244 2.00000 158 -2.2717 2.00000 159 -2.0646 2.00000 160 -2.0550 2.00000 161 -1.0744 0.00000 162 -0.3472 0.00000 163 0.3902 0.00000 164 0.6083 0.00000 165 0.7460 0.00000 166 1.2960 0.00000 167 1.4663 0.00000 168 1.7136 0.00000 169 1.8826 0.00000 170 1.9448 0.00000 171 2.1910 0.00000 172 2.3530 0.00000 173 2.4667 0.00000 174 2.5177 0.00000 175 2.5935 0.00000 176 2.7137 0.00000 177 2.8758 0.00000 178 2.8977 0.00000 179 3.0403 0.00000 180 3.0812 0.00000 181 3.1219 0.00000 182 3.1673 0.00000 183 3.3322 0.00000 184 3.3682 0.00000 185 3.4351 0.00000 186 3.4893 0.00000 187 3.5297 0.00000 188 3.5574 0.00000 189 3.7825 0.00000 190 3.8813 0.00000 191 3.9851 0.00000 192 3.9875 0.00000 193 4.2442 0.00000 194 4.2833 0.00000 195 4.3502 0.00000 196 4.3801 0.00000 197 4.3876 0.00000 198 4.4908 0.00000 199 4.6316 0.00000 200 4.6476 0.00000 201 4.7535 0.00000 202 4.7865 0.00000 203 4.8862 0.00000 204 5.0227 0.00000 205 5.0521 0.00000 206 5.1097 0.00000 207 5.1433 0.00000 208 5.2580 0.00000 209 5.2630 0.00000 210 5.3559 0.00000 211 5.4003 0.00000 212 5.4164 0.00000 213 5.5862 0.00000 214 5.5872 0.00000 215 5.6714 0.00000 216 5.7084 0.00000 217 5.7537 0.00000 218 5.7668 0.00000 219 5.8170 0.00000 220 5.8303 0.00000 221 5.8813 0.00000 222 5.8963 0.00000 223 6.0029 0.00000 224 6.0488 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5634 2.00000 2 -28.5634 2.00000 3 -26.2985 2.00000 4 -26.2985 2.00000 5 -25.7143 2.00000 6 -25.7143 2.00000 7 -25.5961 2.00000 8 -25.5961 2.00000 9 -25.2778 2.00000 10 -25.2778 2.00000 11 -25.1439 2.00000 12 -25.1439 2.00000 13 -24.6545 2.00000 14 -24.6545 2.00000 15 -24.5611 2.00000 16 -24.5611 2.00000 17 -24.4180 2.00000 18 -24.4180 2.00000 19 -24.3705 2.00000 20 -24.3705 2.00000 21 -24.1267 2.00000 22 -24.1267 2.00000 23 -23.3340 2.00000 24 -23.3340 2.00000 25 -23.2350 2.00000 26 -23.2350 2.00000 27 -22.2011 2.00000 28 -22.2011 2.00000 29 -21.8802 2.00000 30 -21.8802 2.00000 31 -21.6783 2.00000 32 -21.6783 2.00000 33 -21.3357 2.00000 34 -21.3357 2.00000 35 -20.4711 2.00000 36 -20.4711 2.00000 37 -20.3875 2.00000 38 -20.3875 2.00000 39 -20.1661 2.00000 40 -20.1661 2.00000 41 -14.7303 2.00000 42 -14.7303 2.00000 43 -14.1143 2.00000 44 -14.1143 2.00000 45 -13.6770 2.00000 46 -13.6770 2.00000 47 -13.5013 2.00000 48 -13.5013 2.00000 49 -12.9520 2.00000 50 -12.9520 2.00000 51 -12.8383 2.00000 52 -12.8383 2.00000 53 -12.6897 2.00000 54 -12.6897 2.00000 55 -11.9358 2.00000 56 -11.9358 2.00000 57 -11.7136 2.00000 58 -11.7136 2.00000 59 -11.5207 2.00000 60 -11.5207 2.00000 61 -11.2800 2.00000 62 -11.2800 2.00000 63 -11.0049 2.00000 64 -11.0049 2.00000 65 -10.8419 2.00000 66 -10.8419 2.00000 67 -10.7853 2.00000 68 -10.7853 2.00000 69 -10.5737 2.00000 70 -10.5737 2.00000 71 -10.3656 2.00000 72 -10.3656 2.00000 73 -10.1361 2.00000 74 -10.1361 2.00000 75 -10.0754 2.00000 76 -10.0754 2.00000 77 -9.8737 2.00000 78 -9.8737 2.00000 79 -9.7786 2.00000 80 -9.7786 2.00000 81 -9.6929 2.00000 82 -9.6929 2.00000 83 -9.6234 2.00000 84 -9.6234 2.00000 85 -9.0336 2.00000 86 -9.0336 2.00000 87 -8.7263 2.00000 88 -8.7263 2.00000 89 -8.5333 2.00000 90 -8.5333 2.00000 91 -8.4784 2.00000 92 -8.4784 2.00000 93 -8.3361 2.00000 94 -8.3361 2.00000 95 -8.2288 2.00000 96 -8.2288 2.00000 97 -8.1676 2.00000 98 -8.1676 2.00000 99 -8.0493 2.00000 100 -8.0493 2.00000 101 -8.0054 2.00000 102 -8.0054 2.00000 103 -7.8848 2.00000 104 -7.8848 2.00000 105 -7.8074 2.00000 106 -7.8074 2.00000 107 -7.7637 2.00000 108 -7.7637 2.00000 109 -7.6617 2.00000 110 -7.6617 2.00000 111 -7.5560 2.00000 112 -7.5560 2.00000 113 -7.5104 2.00000 114 -7.5104 2.00000 115 -7.1620 2.00000 116 -7.1620 2.00000 117 -6.9176 2.00000 118 -6.9176 2.00000 119 -6.7952 2.00000 120 -6.7952 2.00000 121 -6.7365 2.00000 122 -6.7365 2.00000 123 -6.5014 2.00000 124 -6.5014 2.00000 125 -6.3566 2.00000 126 -6.3566 2.00000 127 -6.2617 2.00000 128 -6.2617 2.00000 129 -6.2363 2.00000 130 -6.2363 2.00000 131 -6.0555 2.00000 132 -6.0555 2.00000 133 -5.3942 2.00000 134 -5.3942 2.00000 135 -5.3239 2.00000 136 -5.3239 2.00000 137 -5.0990 2.00000 138 -5.0990 2.00000 139 -4.8624 2.00000 140 -4.8624 2.00000 141 -4.5601 2.00000 142 -4.5601 2.00000 143 -4.4060 2.00000 144 -4.4060 2.00000 145 -4.3545 2.00000 146 -4.3545 2.00000 147 -4.0259 2.00000 148 -4.0259 2.00000 149 -3.8783 2.00000 150 -3.8783 2.00000 151 -3.8269 2.00000 152 -3.8269 2.00000 153 -3.5514 2.00000 154 -3.5514 2.00000 155 -2.5169 2.00000 156 -2.5169 2.00000 157 -2.3000 2.00000 158 -2.3000 2.00000 159 -2.0579 2.00000 160 -2.0579 2.00000 161 -0.9930 0.00000 162 -0.9930 0.00000 163 0.4465 0.00000 164 0.4465 0.00000 165 1.2959 0.00000 166 1.2959 0.00000 167 1.6064 0.00000 168 1.6064 0.00000 169 2.0015 0.00000 170 2.0015 0.00000 171 2.2225 0.00000 172 2.2225 0.00000 173 2.5330 0.00000 174 2.5330 0.00000 175 2.6675 0.00000 176 2.6675 0.00000 177 2.8932 0.00000 178 2.8932 0.00000 179 2.9812 0.00000 180 2.9812 0.00000 181 3.0997 0.00000 182 3.0997 0.00000 183 3.2266 0.00000 184 3.2266 0.00000 185 3.4889 0.00000 186 3.4889 0.00000 187 3.5748 0.00000 188 3.5748 0.00000 189 3.6995 0.00000 190 3.6995 0.00000 191 3.8980 0.00000 192 3.8980 0.00000 193 4.2820 0.00000 194 4.2820 0.00000 195 4.3796 0.00000 196 4.3796 0.00000 197 4.4842 0.00000 198 4.4842 0.00000 199 4.6157 0.00000 200 4.6157 0.00000 201 4.8464 0.00000 202 4.8464 0.00000 203 4.9191 0.00000 204 4.9191 0.00000 205 5.0068 0.00000 206 5.0068 0.00000 207 5.2319 0.00000 208 5.2319 0.00000 209 5.2912 0.00000 210 5.2912 0.00000 211 5.4593 0.00000 212 5.4593 0.00000 213 5.5083 0.00000 214 5.5083 0.00000 215 5.6053 0.00000 216 5.6053 0.00000 217 5.7567 0.00000 218 5.7567 0.00000 219 5.9032 0.00000 220 5.9032 0.00000 221 5.9454 0.00000 222 5.9454 0.00000 223 6.0492 0.00000 224 6.0492 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5613 2.00000 2 -28.5613 2.00000 3 -26.2989 2.00000 4 -26.2967 2.00000 5 -25.7075 2.00000 6 -25.6945 2.00000 7 -25.6221 2.00000 8 -25.6111 2.00000 9 -25.2659 2.00000 10 -25.2611 2.00000 11 -25.1678 2.00000 12 -25.1589 2.00000 13 -24.7162 2.00000 14 -24.7100 2.00000 15 -24.5612 2.00000 16 -24.5593 2.00000 17 -24.4856 2.00000 18 -24.4697 2.00000 19 -24.2414 2.00000 20 -24.2406 2.00000 21 -24.1197 2.00000 22 -24.1159 2.00000 23 -23.3418 2.00000 24 -23.3290 2.00000 25 -23.2345 2.00000 26 -23.2343 2.00000 27 -22.1980 2.00000 28 -22.1965 2.00000 29 -21.9272 2.00000 30 -21.9144 2.00000 31 -21.6608 2.00000 32 -21.6261 2.00000 33 -21.3516 2.00000 34 -21.3016 2.00000 35 -20.4869 2.00000 36 -20.4533 2.00000 37 -20.4025 2.00000 38 -20.4012 2.00000 39 -20.1818 2.00000 40 -20.1394 2.00000 41 -14.7833 2.00000 42 -14.7653 2.00000 43 -14.1206 2.00000 44 -14.1088 2.00000 45 -13.7858 2.00000 46 -13.7789 2.00000 47 -13.4489 2.00000 48 -13.4293 2.00000 49 -13.1297 2.00000 50 -13.0961 2.00000 51 -12.8508 2.00000 52 -12.8230 2.00000 53 -12.5964 2.00000 54 -12.5809 2.00000 55 -11.8947 2.00000 56 -11.8120 2.00000 57 -11.7238 2.00000 58 -11.6979 2.00000 59 -11.4885 2.00000 60 -11.3390 2.00000 61 -11.3203 2.00000 62 -11.1750 2.00000 63 -11.0296 2.00000 64 -10.9663 2.00000 65 -10.8865 2.00000 66 -10.8495 2.00000 67 -10.8113 2.00000 68 -10.6973 2.00000 69 -10.6238 2.00000 70 -10.4333 2.00000 71 -10.3196 2.00000 72 -10.2460 2.00000 73 -10.1382 2.00000 74 -10.1322 2.00000 75 -10.0844 2.00000 76 -10.0385 2.00000 77 -10.0371 2.00000 78 -9.9964 2.00000 79 -9.7372 2.00000 80 -9.7309 2.00000 81 -9.6981 2.00000 82 -9.6951 2.00000 83 -9.5886 2.00000 84 -9.5677 2.00000 85 -9.1179 2.00000 86 -9.0727 2.00000 87 -8.7729 2.00000 88 -8.7706 2.00000 89 -8.6520 2.00000 90 -8.5846 2.00000 91 -8.3915 2.00000 92 -8.3581 2.00000 93 -8.3303 2.00000 94 -8.3107 2.00000 95 -8.2513 2.00000 96 -8.2168 2.00000 97 -8.1750 2.00000 98 -8.1620 2.00000 99 -8.1375 2.00000 100 -8.0986 2.00000 101 -8.0253 2.00000 102 -8.0092 2.00000 103 -7.9149 2.00000 104 -7.8836 2.00000 105 -7.8112 2.00000 106 -7.8045 2.00000 107 -7.7150 2.00000 108 -7.6947 2.00000 109 -7.6910 2.00000 110 -7.6307 2.00000 111 -7.6126 2.00000 112 -7.5520 2.00000 113 -7.5225 2.00000 114 -7.4750 2.00000 115 -7.2559 2.00000 116 -7.0967 2.00000 117 -7.0290 2.00000 118 -6.8302 2.00000 119 -6.8109 2.00000 120 -6.7624 2.00000 121 -6.7500 2.00000 122 -6.7076 2.00000 123 -6.5239 2.00000 124 -6.4236 2.00000 125 -6.4147 2.00000 126 -6.3512 2.00000 127 -6.3474 2.00000 128 -6.2807 2.00000 129 -6.2351 2.00000 130 -6.2269 2.00000 131 -6.1221 2.00000 132 -6.1156 2.00000 133 -5.4993 2.00000 134 -5.4099 2.00000 135 -5.3379 2.00000 136 -5.2615 2.00000 137 -5.0801 2.00000 138 -5.0540 2.00000 139 -4.9155 2.00000 140 -4.8677 2.00000 141 -4.6007 2.00000 142 -4.5140 2.00000 143 -4.4807 2.00000 144 -4.4127 2.00000 145 -4.3342 2.00000 146 -4.3265 2.00000 147 -4.0291 2.00000 148 -4.0272 2.00000 149 -3.9216 2.00000 150 -3.8515 2.00000 151 -3.8210 2.00000 152 -3.8180 2.00000 153 -3.5576 2.00000 154 -3.5223 2.00000 155 -2.5300 2.00000 156 -2.5013 2.00000 157 -2.3394 2.00000 158 -2.2528 2.00000 159 -2.0697 2.00000 160 -2.0455 2.00000 161 -0.7508 0.00000 162 -0.6944 0.00000 163 0.3261 0.00000 164 0.3425 0.00000 165 1.0622 0.00000 166 1.0703 0.00000 167 1.5619 0.00000 168 1.7433 0.00000 169 2.0664 0.00000 170 2.1148 0.00000 171 2.2661 0.00000 172 2.3619 0.00000 173 2.4242 0.00000 174 2.5622 0.00000 175 2.7115 0.00000 176 2.7418 0.00000 177 2.8101 0.00000 178 2.9213 0.00000 179 3.0689 0.00000 180 3.1195 0.00000 181 3.1320 0.00000 182 3.1701 0.00000 183 3.2756 0.00000 184 3.3227 0.00000 185 3.3685 0.00000 186 3.4769 0.00000 187 3.5373 0.00000 188 3.5785 0.00000 189 3.6650 0.00000 190 3.7114 0.00000 191 3.9584 0.00000 192 3.9837 0.00000 193 4.1607 0.00000 194 4.1703 0.00000 195 4.3095 0.00000 196 4.4143 0.00000 197 4.5369 0.00000 198 4.5478 0.00000 199 4.6651 0.00000 200 4.6864 0.00000 201 4.7876 0.00000 202 4.8242 0.00000 203 4.8798 0.00000 204 4.9464 0.00000 205 4.9494 0.00000 206 5.0066 0.00000 207 5.1033 0.00000 208 5.1785 0.00000 209 5.1934 0.00000 210 5.3338 0.00000 211 5.4332 0.00000 212 5.4753 0.00000 213 5.5733 0.00000 214 5.5894 0.00000 215 5.6187 0.00000 216 5.6373 0.00000 217 5.6692 0.00000 218 5.7302 0.00000 219 5.7743 0.00000 220 5.8357 0.00000 221 5.8517 0.00000 222 5.9150 0.00000 223 5.9243 0.00000 224 5.9679 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.978 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.024 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.002 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.016 -0.006 0.024 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.018 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.018 0.001 -0.002 0.016 -0.018 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288862 Edisp (eV): -5.36455 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79895.51383 80334.82134-86868.69696 -375.61581 360.04480 335.47635 Hartree 84670.24337 85004.57583-79075.05923 -206.03319 170.78207 202.26259 E(xc) -1470.91342 -1470.24592 -1473.75307 -0.85885 0.99922 0.90619 Local ************************161579.51514 551.67156 -491.85318 -512.01579 n-local -843.30113 -834.70835 -857.47643 -2.27659 0.42720 0.86501 augment 207.57797 208.34685 219.88263 1.91014 -2.54656 -1.54430 Kinetic 6076.89415 6073.45231 6266.15118 31.39461 -37.40968 -26.38076 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82194 -6.68712 -5.93856 0.12295 -0.08226 -0.01738 ------------------------------------------------------------------------------------- Total 3.96007 1.07311 -2.63664 0.31482 0.36160 -0.44809 in kB 3.41834 0.92631 -2.27596 0.27175 0.31214 -0.38680 external pressure = 0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.430E+01 0.316E+00 0.147E+03 -.348E+01 0.109E-01 -.148E+03 -.882E+00 -.335E+00 0.141E+01 -.409E-05 -.316E-04 -.107E-02 0.430E+01 0.316E+00 0.147E+03 -.348E+01 0.109E-01 -.148E+03 -.882E+00 -.335E+00 0.141E+01 -.409E-05 -.316E-04 -.107E-02 -.197E+01 0.109E+01 -.284E+03 0.178E+01 -.172E+01 0.283E+03 0.196E+00 0.647E+00 0.111E+01 -.660E-04 0.387E-05 -.630E-03 -.197E+01 0.109E+01 -.284E+03 0.178E+01 -.172E+01 0.283E+03 0.196E+00 0.647E+00 0.111E+01 -.660E-04 0.387E-05 -.630E-03 -.657E+01 -.518E+01 -.293E+03 0.546E+01 0.672E+01 0.287E+03 0.107E+01 -.158E+01 0.593E+01 0.776E-04 0.777E-04 -.949E-05 0.228E+01 0.396E+01 0.996E+03 -.345E+01 -.684E+01 -.100E+04 0.109E+01 0.292E+01 0.580E+01 0.457E-04 -.805E-04 -.309E-02 -.657E+01 -.518E+01 -.293E+03 0.546E+01 0.672E+01 0.287E+03 0.107E+01 -.158E+01 0.593E+01 0.776E-04 0.777E-04 -.949E-05 0.228E+01 0.396E+01 0.996E+03 -.345E+01 -.684E+01 -.100E+04 0.109E+01 0.292E+01 0.580E+01 0.457E-04 -.805E-04 -.309E-02 -.187E+03 0.115E+03 -.194E+03 0.223E+03 -.137E+03 0.185E+03 -.358E+02 0.223E+02 0.904E+01 -.692E-04 0.258E-05 0.105E-03 0.210E+03 -.139E+03 0.116E+04 -.243E+03 0.164E+03 -.118E+04 0.333E+02 -.249E+02 0.208E+02 0.586E-04 -.198E-03 -.293E-02 -.187E+03 0.115E+03 -.194E+03 0.223E+03 -.137E+03 0.185E+03 -.358E+02 0.223E+02 0.904E+01 -.692E-04 0.258E-05 0.105E-03 0.210E+03 -.139E+03 0.116E+04 -.243E+03 0.164E+03 -.118E+04 0.333E+02 -.249E+02 0.208E+02 0.586E-04 -.198E-03 -.293E-02 -.618E+01 -.845E+02 -.873E+03 0.704E+01 0.946E+02 0.903E+03 -.830E+00 -.101E+02 -.306E+02 0.720E-04 0.188E-04 -.616E-03 -.212E+02 0.237E+03 0.125E+04 0.253E+02 -.280E+03 -.128E+04 -.411E+01 0.427E+02 0.319E+02 -.104E-03 -.304E-03 -.292E-02 -.618E+01 -.845E+02 -.873E+03 0.704E+01 0.946E+02 0.903E+03 -.830E+00 -.101E+02 -.306E+02 0.720E-04 0.188E-04 -.616E-03 -.212E+02 0.237E+03 0.125E+04 0.253E+02 -.280E+03 -.128E+04 -.411E+01 0.427E+02 0.319E+02 -.104E-03 -.304E-03 -.292E-02 -.382E+01 -.208E+03 0.220E+02 0.418E+01 0.250E+03 -.517E+02 -.341E+00 -.416E+02 0.298E+02 0.363E-04 0.289E-04 -.203E-03 0.652E+02 0.993E+02 0.474E+03 -.710E+02 -.113E+03 -.445E+03 0.583E+01 0.134E+02 -.298E+02 -.907E-05 -.706E-04 -.327E-02 -.382E+01 -.208E+03 0.220E+02 0.418E+01 0.250E+03 -.517E+02 -.341E+00 -.416E+02 0.298E+02 0.363E-04 0.289E-04 -.202E-03 0.652E+02 0.993E+02 0.474E+03 -.710E+02 -.113E+03 -.445E+03 0.583E+01 0.134E+02 -.298E+02 -.907E-05 -.706E-04 -.327E-02 0.176E+03 0.140E+03 -.216E+03 -.211E+03 -.166E+03 0.207E+03 0.346E+02 0.261E+02 0.977E+01 0.552E-05 -.226E-04 -.486E-05 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.129E+03 -.104E+04 -.339E+02 -.206E+02 0.709E+01 0.149E-03 0.610E-04 -.340E-02 0.176E+03 0.140E+03 -.216E+03 -.211E+03 -.166E+03 0.207E+03 0.346E+02 0.261E+02 0.977E+01 0.552E-05 -.226E-04 -.486E-05 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.129E+03 -.104E+04 -.339E+02 -.206E+02 0.709E+01 0.149E-03 0.610E-04 -.340E-02 -.908E+01 -.166E+02 0.199E+03 -.433E+01 0.983E+01 -.234E+03 0.134E+02 0.682E+01 0.353E+02 0.179E-03 0.161E-04 -.188E-02 0.219E+02 0.257E+02 0.608E+03 -.131E+02 -.366E+02 -.580E+03 -.879E+01 0.109E+02 -.276E+02 -.567E-04 -.134E-05 -.346E-02 -.908E+01 -.166E+02 0.199E+03 -.433E+01 0.983E+01 -.234E+03 0.134E+02 0.682E+01 0.353E+02 0.179E-03 0.161E-04 -.188E-02 0.219E+02 0.257E+02 0.608E+03 -.131E+02 -.366E+02 -.580E+03 -.879E+01 0.109E+02 -.276E+02 -.567E-04 -.134E-05 -.346E-02 -.328E+02 0.434E+02 0.965E+02 0.669E+02 -.572E+02 -.756E+02 -.342E+02 0.138E+02 -.209E+02 -.107E-03 0.102E-03 -.182E-02 0.479E+02 -.549E+02 0.759E+03 -.726E+02 0.641E+02 -.750E+03 0.248E+02 -.916E+01 -.887E+01 0.215E-03 0.171E-04 -.361E-02 -.328E+02 0.434E+02 0.965E+02 0.669E+02 -.572E+02 -.756E+02 -.342E+02 0.138E+02 -.209E+02 -.107E-03 0.102E-03 -.182E-02 0.479E+02 -.549E+02 0.759E+03 -.726E+02 0.641E+02 -.750E+03 0.248E+02 -.916E+01 -.887E+01 0.215E-03 0.171E-04 -.361E-02 0.535E+02 -.297E+02 0.179E+03 -.753E+02 0.404E+02 -.150E+03 0.218E+02 -.107E+02 -.291E+02 -.269E-04 -.250E-03 -.259E-02 -.543E+02 -.127E+02 0.508E+03 0.398E+02 -.264E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 -.137E-03 0.117E-03 -.348E-02 0.535E+02 -.297E+02 0.179E+03 -.753E+02 0.404E+02 -.150E+03 0.218E+02 -.107E+02 -.291E+02 -.269E-04 -.250E-03 -.259E-02 -.543E+02 -.127E+02 0.508E+03 0.398E+02 -.264E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 -.137E-03 0.117E-03 -.348E-02 0.205E-01 -.483E+01 -.774E+03 -.177E+02 0.665E+01 0.802E+03 0.177E+02 -.179E+01 -.280E+02 0.887E-04 0.116E-03 -.938E-03 0.381E+02 0.103E+01 -.109E+04 -.580E+02 0.150E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 0.577E-04 -.285E-03 -.290E-02 0.205E-01 -.483E+01 -.774E+03 -.177E+02 0.665E+01 0.802E+03 0.177E+02 -.179E+01 -.280E+02 0.887E-04 0.116E-03 -.938E-03 0.381E+02 0.103E+01 -.109E+04 -.580E+02 0.150E+02 0.112E+04 0.199E+02 -.161E+02 -.294E+02 0.577E-04 -.285E-03 -.290E-02 0.118E+01 -.928E+00 -.771E+03 0.160E+02 0.349E+01 0.798E+03 -.172E+02 -.254E+01 -.268E+02 -.114E-03 -.707E-04 -.853E-03 -.348E+02 0.102E+02 -.109E+04 0.563E+02 0.773E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.207E-03 0.619E-04 -.245E-02 0.118E+01 -.928E+00 -.771E+03 0.160E+02 0.349E+01 0.798E+03 -.172E+02 -.254E+01 -.268E+02 -.114E-03 -.707E-04 -.853E-03 -.348E+02 0.102E+02 -.109E+04 0.563E+02 0.773E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.207E-03 0.619E-04 -.245E-02 -.441E+02 -.157E+02 -.112E+04 0.780E+02 0.106E+02 0.109E+04 -.339E+02 0.518E+01 0.248E+02 -.875E-03 0.976E-04 -.434E-02 0.456E+01 -.671E+01 -.401E+03 -.316E+01 0.211E+02 0.426E+03 -.141E+01 -.144E+02 -.253E+02 -.537E-04 -.284E-04 0.172E-04 -.441E+02 -.157E+02 -.112E+04 0.780E+02 0.106E+02 0.109E+04 -.339E+02 0.518E+01 0.248E+02 -.875E-03 0.976E-04 -.434E-02 0.456E+01 -.671E+01 -.401E+03 -.316E+01 0.211E+02 0.426E+03 -.141E+01 -.144E+02 -.253E+02 -.537E-04 -.284E-04 0.172E-04 0.118E+02 -.541E+02 -.233E+02 -.138E+02 0.605E+02 0.282E+02 0.206E+01 -.642E+01 -.492E+01 0.151E-04 0.205E-05 -.220E-03 0.207E+01 0.123E+02 0.173E+03 -.289E+00 -.151E+02 -.177E+03 -.178E+01 0.287E+01 0.428E+01 0.595E-05 -.166E-04 -.584E-03 0.118E+02 -.541E+02 -.233E+02 -.138E+02 0.605E+02 0.282E+02 0.206E+01 -.642E+01 -.492E+01 0.151E-04 0.205E-05 -.220E-03 0.207E+01 0.123E+02 0.173E+03 -.289E+00 -.151E+02 -.177E+03 -.178E+01 0.287E+01 0.428E+01 0.595E-05 -.166E-04 -.584E-03 -.489E+02 0.278E+02 -.600E+01 0.550E+02 -.320E+02 0.952E+01 -.611E+01 0.425E+01 -.349E+01 0.181E-04 0.519E-05 -.264E-03 0.421E+02 -.243E+02 0.145E+03 -.475E+02 0.294E+02 -.148E+03 0.541E+01 -.504E+01 0.283E+01 -.335E-04 0.198E-04 -.602E-03 -.489E+02 0.278E+02 -.600E+01 0.550E+02 -.320E+02 0.952E+01 -.611E+01 0.425E+01 -.349E+01 0.181E-04 0.519E-05 -.264E-03 0.421E+02 -.243E+02 0.145E+03 -.475E+02 0.294E+02 -.148E+03 0.541E+01 -.504E+01 0.283E+01 -.335E-04 0.198E-04 -.602E-03 0.567E+02 0.460E+02 0.675E+02 -.626E+02 -.504E+02 -.713E+02 0.588E+01 0.444E+01 0.381E+01 -.828E-05 0.129E-04 -.424E-03 -.359E+02 -.231E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.621E+01 -.377E+01 -.613E+00 0.573E-04 0.120E-04 -.592E-03 0.567E+02 0.460E+02 0.675E+02 -.626E+02 -.504E+02 -.713E+02 0.588E+01 0.444E+01 0.381E+01 -.828E-05 0.129E-04 -.424E-03 -.359E+02 -.231E+02 0.113E+03 0.422E+02 0.269E+02 -.112E+03 -.621E+01 -.377E+01 -.613E+00 0.573E-04 0.120E-04 -.592E-03 0.247E+02 -.608E+02 0.178E+02 -.274E+02 0.684E+02 -.179E+02 0.269E+01 -.758E+01 0.898E-01 -.167E-04 -.190E-04 -.326E-03 -.112E+02 0.254E+02 0.191E+03 0.120E+02 -.312E+02 -.196E+03 -.851E+00 0.578E+01 0.458E+01 0.322E-04 -.308E-04 -.624E-03 0.247E+02 -.608E+02 0.178E+02 -.274E+02 0.684E+02 -.179E+02 0.269E+01 -.758E+01 0.898E-01 -.167E-04 -.190E-04 -.326E-03 -.112E+02 0.254E+02 0.191E+03 0.120E+02 -.312E+02 -.196E+03 -.851E+00 0.578E+01 0.458E+01 0.322E-04 -.308E-04 -.624E-03 -.699E+02 -.153E+02 0.690E+02 0.775E+02 0.161E+02 -.716E+02 -.751E+01 -.802E+00 0.258E+01 -.540E-04 -.186E-05 -.479E-03 -.538E+00 -.351E+01 0.159E+03 -.259E+01 0.406E+01 -.163E+03 0.315E+01 -.555E+00 0.454E+01 -.401E-04 0.230E-04 -.649E-03 -.699E+02 -.153E+02 0.690E+02 0.775E+02 0.161E+02 -.716E+02 -.751E+01 -.802E+00 0.258E+01 -.540E-04 -.186E-05 -.479E-03 -.538E+00 -.351E+01 0.159E+03 -.259E+01 0.406E+01 -.163E+03 0.315E+01 -.555E+00 0.454E+01 -.401E-04 0.230E-04 -.649E-03 0.282E+02 0.262E+02 0.809E+02 -.302E+02 -.300E+02 -.845E+02 0.206E+01 0.379E+01 0.366E+01 0.105E-05 -.324E-04 -.540E-03 -.608E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.170E+01 0.115E-04 0.270E-04 -.598E-03 0.282E+02 0.262E+02 0.809E+02 -.302E+02 -.300E+02 -.845E+02 0.206E+01 0.379E+01 0.366E+01 0.105E-05 -.324E-04 -.540E-03 -.608E+02 -.335E+02 0.114E+03 0.678E+02 0.373E+02 -.115E+03 -.692E+01 -.378E+01 0.170E+01 0.115E-04 0.270E-04 -.598E-03 0.226E+01 -.205E+02 -.438E+02 -.339E+01 0.248E+02 0.381E+02 0.114E+01 -.426E+01 0.562E+01 -.415E-05 0.314E-04 -.659E-04 0.188E+02 0.614E+02 -.145E+03 -.193E+02 -.685E+02 0.142E+03 0.502E+00 0.709E+01 0.276E+01 0.161E-04 -.376E-04 -.376E-03 0.226E+01 -.205E+02 -.438E+02 -.339E+01 0.248E+02 0.381E+02 0.114E+01 -.426E+01 0.562E+01 -.415E-05 0.314E-04 -.659E-04 0.188E+02 0.614E+02 -.145E+03 -.193E+02 -.685E+02 0.142E+03 0.502E+00 0.709E+01 0.276E+01 0.161E-04 -.376E-04 -.376E-03 -.493E+02 0.145E+02 -.107E+03 0.555E+02 -.185E+02 0.105E+03 -.621E+01 0.404E+01 0.142E+01 0.499E-04 -.134E-04 -.143E-03 -.488E+02 -.200E+02 -.148E+03 0.551E+02 0.225E+02 0.145E+03 -.624E+01 -.244E+01 0.318E+01 0.202E-04 -.262E-04 -.367E-03 -.493E+02 0.145E+02 -.107E+03 0.555E+02 -.185E+02 0.105E+03 -.621E+01 0.404E+01 0.142E+01 0.499E-04 -.134E-04 -.143E-03 -.488E+02 -.200E+02 -.148E+03 0.551E+02 0.225E+02 0.145E+03 -.624E+01 -.244E+01 0.318E+01 0.202E-04 -.262E-04 -.367E-03 0.481E+02 0.153E+02 -.106E+03 -.542E+02 -.194E+02 0.104E+03 0.608E+01 0.405E+01 0.141E+01 0.390E-04 0.234E-04 -.106E-03 0.514E+02 -.175E+02 -.147E+03 -.579E+02 0.198E+02 0.144E+03 0.647E+01 -.231E+01 0.324E+01 -.372E-04 0.338E-04 -.350E-03 0.481E+02 0.153E+02 -.106E+03 -.542E+02 -.194E+02 0.104E+03 0.608E+01 0.405E+01 0.141E+01 0.390E-04 0.234E-04 -.106E-03 0.514E+02 -.175E+02 -.147E+03 -.579E+02 0.198E+02 0.144E+03 0.647E+01 -.231E+01 0.324E+01 -.372E-04 0.338E-04 -.350E-03 -.289E+01 -.150E+02 -.440E+02 0.403E+01 0.189E+02 0.385E+02 -.114E+01 -.388E+01 0.542E+01 -.230E-04 -.541E-04 0.501E-05 -.139E+02 0.667E+02 -.156E+03 0.141E+02 -.743E+02 0.154E+03 -.165E+00 0.753E+01 0.201E+01 -.153E-04 0.808E-05 -.404E-03 -.289E+01 -.150E+02 -.440E+02 0.403E+01 0.189E+02 0.385E+02 -.114E+01 -.388E+01 0.542E+01 -.230E-04 -.541E-04 0.501E-05 -.139E+02 0.667E+02 -.156E+03 0.141E+02 -.743E+02 0.154E+03 -.165E+00 0.753E+01 0.201E+01 -.153E-04 0.808E-05 -.404E-03 0.443E+02 -.680E+02 -.195E+03 -.489E+02 0.750E+02 0.195E+03 0.465E+01 -.695E+01 -.287E+00 -.397E-04 -.439E-04 -.719E-03 0.392E+02 0.105E+02 -.327E+01 -.458E+02 -.120E+02 -.873E+00 0.667E+01 0.151E+01 0.411E+01 0.930E-05 0.287E-05 -.389E-05 0.443E+02 -.680E+02 -.195E+03 -.489E+02 0.750E+02 0.195E+03 0.465E+01 -.695E+01 -.287E+00 -.397E-04 -.439E-04 -.719E-03 0.392E+02 0.105E+02 -.327E+01 -.458E+02 -.120E+02 -.873E+00 0.667E+01 0.151E+01 0.411E+01 0.930E-05 0.287E-05 -.389E-05 0.215E+02 0.475E+02 -.249E+03 -.237E+02 -.526E+02 0.255E+03 0.219E+01 0.513E+01 -.633E+01 -.733E-04 0.561E-05 -.749E-03 -.332E+02 0.205E+02 -.582E+01 0.395E+02 -.230E+02 0.183E+01 -.631E+01 0.256E+01 0.396E+01 -.235E-04 -.892E-05 -.126E-04 0.215E+02 0.475E+02 -.249E+03 -.237E+02 -.526E+02 0.255E+03 0.219E+01 0.513E+01 -.633E+01 -.733E-04 0.561E-05 -.749E-03 -.332E+02 0.205E+02 -.582E+01 0.395E+02 -.230E+02 0.183E+01 -.631E+01 0.256E+01 0.396E+01 -.235E-04 -.892E-05 -.126E-04 ----------------------------------------------------------------------------------------------- 0.104E+02 0.173E+02 0.163E+03 -.320E-12 -.320E-13 0.181E-12 -.104E+02 -.173E+02 -.163E+03 -.187E-02 -.140E-02 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11137 -0.17246 15.15867 -0.046736 0.000942 0.022638 3.49387 4.77783 15.15867 -0.046736 0.000942 0.022638 6.86146 9.14669 21.21925 -0.001637 0.018764 0.005982 3.25622 4.19640 21.21925 -0.001637 0.018764 0.005982 3.19905 8.19282 19.00210 -0.029461 -0.037653 0.021755 3.95970 1.48387 12.68941 -0.067205 0.033406 0.090152 6.80428 3.24253 19.00210 -0.029461 -0.037653 0.021755 0.35446 6.43417 12.68941 -0.067205 0.033406 0.090152 0.83253 2.43763 18.81207 0.011725 0.016849 0.006961 6.46805 7.34877 12.30905 -0.003152 0.004547 -0.023420 4.43776 7.38793 18.81207 0.011725 0.016849 0.006961 2.86281 2.39847 12.30905 -0.003152 0.004547 -0.023420 3.23616 8.71047 20.48806 0.027038 0.018699 -0.023708 4.07950 0.30108 11.87263 0.026737 -0.082545 -0.036761 6.84139 3.76017 20.48806 0.027038 0.018699 -0.023708 0.47427 5.25137 11.87263 0.026737 -0.082545 -0.036761 3.13044 9.36337 18.15753 0.024420 0.015348 0.013786 3.67438 1.00581 14.16260 0.010092 0.013300 -0.005936 6.73567 4.41307 18.15753 0.024420 0.015348 0.013786 0.06914 5.95610 14.16260 0.010092 0.013300 -0.005936 2.02367 7.30019 18.88337 -0.023643 -0.017714 -0.008447 5.24961 2.26769 12.77277 0.040252 0.006067 -0.001994 5.62890 2.34989 18.88337 -0.023643 -0.017714 -0.008447 1.64438 7.21798 12.77277 0.040252 0.006067 -0.001994 1.20280 0.63018 16.58303 0.004196 0.003442 0.002504 5.54605 8.72990 14.20161 -0.010861 0.012206 -0.002021 4.80804 5.58047 16.58303 0.004196 0.003442 0.002504 1.94081 3.77960 14.20161 -0.010861 0.012206 -0.002021 1.91453 5.04520 16.64508 -0.027811 0.027079 -0.018707 4.96536 4.64385 13.85294 0.030135 0.065911 0.039288 5.51977 0.09491 16.64508 -0.027811 0.027079 -0.018707 1.36013 9.59414 13.85294 0.030135 0.065911 0.039288 0.62792 7.74236 15.90806 -0.015573 -0.005148 -0.025713 6.78738 1.87220 14.73326 -0.027839 0.015944 -0.051265 4.23315 2.79207 15.90806 -0.015573 -0.005148 -0.025713 3.18215 6.82249 14.73326 -0.027839 0.015944 -0.051265 1.19847 0.58684 20.68122 -0.025761 0.024187 0.039980 1.15234 7.85350 21.96551 -0.031540 -0.018007 0.014138 4.80370 5.53714 20.68122 -0.025761 0.024187 0.039980 4.75757 2.90320 21.96551 -0.031540 -0.018007 0.014138 1.67596 5.49957 20.69145 -0.007476 0.010663 0.021946 1.75397 2.93926 21.98350 0.039499 0.014077 0.025675 5.28120 0.54927 20.69145 -0.007476 0.010663 0.021946 5.35920 7.88956 21.98350 0.039499 0.014077 0.025675 3.23393 5.20430 23.11561 -0.027630 -0.000314 0.009969 3.25397 3.39678 19.38509 -0.016800 -0.008970 -0.005206 6.83916 0.25400 23.11561 -0.027630 -0.000314 0.009969 6.85921 8.34708 19.38509 -0.016800 -0.008970 -0.005206 0.97573 1.36985 17.17384 0.003516 -0.012337 -0.006940 5.89735 8.17905 13.38092 0.010697 -0.009786 -0.006392 4.58097 6.32014 17.17384 0.003516 -0.012337 -0.006940 2.29211 3.22875 13.38092 0.010697 -0.009786 -0.006392 1.92583 0.13716 17.01873 -0.013120 0.003180 0.014580 4.87666 9.36107 13.84171 0.021990 -0.008508 -0.012444 5.53107 5.08746 17.01873 -0.013120 0.003180 0.014580 1.27142 4.41078 13.84171 0.021990 -0.008508 -0.012444 1.20904 4.53811 16.19609 0.020085 0.015713 -0.002312 5.82489 5.14900 13.93085 -0.006935 -0.002176 0.000571 4.81427 9.48841 16.19609 0.020085 0.015713 -0.002312 2.21966 0.19870 13.93085 -0.006935 -0.002176 0.000571 1.57103 5.96844 16.62274 0.020111 -0.035042 -0.001019 5.09484 3.86064 13.24788 0.008764 -0.053033 -0.043438 5.17627 1.01814 16.62274 0.020111 -0.035042 -0.001019 1.48960 8.81093 13.24788 0.008764 -0.053033 -0.043438 1.55502 7.83774 15.58598 -0.008859 -0.000696 0.001308 6.19312 1.98823 13.87905 0.006618 -0.018118 0.034629 5.16025 2.88744 15.58598 -0.008859 -0.000696 0.001308 2.58788 6.93852 13.87905 0.006618 -0.018118 0.034629 0.27968 7.04148 15.21164 0.010066 0.016712 0.022251 0.41798 2.33337 14.51657 0.020473 0.008339 0.010040 3.88491 2.09118 15.21164 0.010066 0.016712 0.022251 4.02321 7.28367 14.51657 0.020473 0.008339 0.010040 1.04609 1.18482 19.88471 -0.000537 0.010786 -0.030737 1.09507 6.93311 21.59338 0.007800 0.003058 -0.002448 4.65132 6.13512 19.88471 -0.000537 0.010786 -0.030737 4.70031 1.98282 21.59338 0.007800 0.003058 -0.002448 2.01457 0.05356 20.48138 0.026706 -0.025731 -0.008523 1.98997 8.17231 21.52345 0.033844 0.005406 -0.000381 5.61980 5.00385 20.48138 0.026706 -0.025731 -0.008523 5.59521 3.22202 21.52345 0.033844 0.005406 -0.000381 0.86381 4.95631 20.49108 -0.009568 -0.017120 -0.000273 0.90908 3.23193 21.54828 -0.045084 0.005960 -0.020302 4.46904 0.00601 20.49108 -0.009568 -0.017120 -0.000273 4.51431 8.18223 21.54828 -0.045084 0.005960 -0.020302 1.83930 6.08620 19.87781 0.016381 0.021145 -0.041780 1.77023 1.98640 21.71426 -0.000978 -0.031200 0.003011 5.44454 1.13591 19.87781 0.016381 0.021145 -0.041780 5.37546 6.93670 21.71426 -0.000978 -0.031200 0.003011 2.67488 6.00198 23.16677 0.008890 -0.012382 -0.002793 2.43487 3.20268 18.87259 0.017605 -0.000729 -0.002648 6.28011 1.05168 23.16677 0.008890 -0.012382 -0.002793 6.04010 8.15297 18.87259 0.017605 -0.000729 -0.002648 -0.64566 -0.32126 23.85121 0.000670 0.007172 -0.010731 0.43633 8.02100 18.88572 -0.000104 -0.001693 -0.004825 2.95957 4.62904 23.85121 0.000670 0.007172 -0.010731 4.04157 3.07071 18.88572 -0.000104 -0.001693 -0.004825 ----------------------------------------------------------------------------------- total drift: 0.002364 0.002656 0.004209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8332683408 eV energy without entropy= -504.8332683408 energy(sigma->0) = -504.83326834 d Force = 0.1036529E-02[-0.189E-03, 0.226E-02] d Energy = 0.1037235E-02-0.706E-06 d Force =-0.4473227E+02[-0.447E+02,-0.448E+02] d Ewald =-0.4473224E+02-0.304E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1752195E-02 (-0.1261923E+00) number of electron 320.0000004 magnetization augmentation part 24.2850202 magnetization free energy = -0.499466958757E+03 energy without entropy= -0.499466958757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2515123E-02 (-0.2655370E-02) number of electron 320.0000004 magnetization augmentation part 24.2857648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 1.0156 free energy = -0.499469473880E+03 energy without entropy= -0.499469473880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1005557E-03 (-0.5201646E-04) number of electron 320.0000004 magnetization augmentation part 24.2859846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 1.0148 1.9391 free energy = -0.499469373324E+03 energy without entropy= -0.499469373324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4403722E-05 (-0.3372257E-04) number of electron 320.0000004 magnetization augmentation part 24.2859980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.1726 1.0917 1.0917 free energy = -0.499469368921E+03 energy without entropy= -0.499469368921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 439( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4190115E-05 (-0.7729052E-05) number of electron 320.0000004 magnetization augmentation part 24.2859980 magnetization free energy = -0.499469373111E+03 energy without entropy= -0.499469373111E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6704 2 -41.6704 3 -44.6672 4 -44.6672 5-100.1203 6 -96.1461 7-100.1203 8 -96.1461 9 -79.8871 10 -75.7966 11 -79.8871 12 -75.7966 13 -80.2279 14 -75.4382 15 -80.2279 16 -75.4382 17 -79.4624 18 -76.2405 19 -79.4624 20 -76.2405 21 -79.7965 22 -76.0620 23 -79.7965 24 -76.0620 25 -78.5618 26 -77.1714 27 -78.5618 28 -77.1714 29 -78.5398 30 -76.7070 31 -78.5398 32 -76.7070 33 -77.5664 34 -77.3592 35 -77.5664 36 -77.3592 37 -80.8082 38 -80.7478 39 -80.8082 40 -80.7478 41 -80.7609 42 -80.6519 43 -80.7609 44 -80.6519 45 -81.5997 46 -79.9342 47 -81.5997 48 -79.9342 49 -42.5185 50 -39.3977 51 -42.5185 52 -39.3977 53 -42.3151 54 -40.6911 55 -42.3151 56 -40.6911 57 -42.3188 58 -39.9569 59 -42.3188 60 -39.9569 61 -42.1017 62 -39.8724 63 -42.1017 64 -39.8724 65 -41.4175 66 -39.7186 67 -41.4175 68 -39.7186 69 -40.0006 70 -41.0988 71 -40.0006 72 -41.0988 73 -43.7722 74 -44.2185 75 -43.7722 76 -44.2185 77 -44.1912 78 -44.1231 79 -44.1912 80 -44.1231 81 -44.1284 82 -44.1342 83 -44.1284 84 -44.1342 85 -43.5524 86 -44.1402 87 -43.5524 88 -44.1402 89 -45.3933 90 -43.3369 91 -45.3933 92 -43.3369 93 -45.4238 94 -43.2619 95 -45.4238 96 -43.2619 E-fermi : -1.7274 XC(G=0): -4.2216 alpha+bet : -3.1374 Fermi energy: -1.7273970681 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5759 2.00000 2 -28.5577 2.00000 3 -26.3037 2.00000 4 -26.2911 2.00000 5 -25.7659 2.00000 6 -25.6673 2.00000 7 -25.5749 2.00000 8 -25.4929 2.00000 9 -25.4808 2.00000 10 -25.2436 2.00000 11 -25.1305 2.00000 12 -25.0802 2.00000 13 -24.6610 2.00000 14 -24.6542 2.00000 15 -24.5721 2.00000 16 -24.5503 2.00000 17 -24.4304 2.00000 18 -24.4130 2.00000 19 -24.3788 2.00000 20 -24.3629 2.00000 21 -24.1866 2.00000 22 -24.0870 2.00000 23 -23.3485 2.00000 24 -23.3207 2.00000 25 -23.2390 2.00000 26 -23.2341 2.00000 27 -22.2030 2.00000 28 -22.2021 2.00000 29 -21.8826 2.00000 30 -21.8789 2.00000 31 -21.7172 2.00000 32 -21.6363 2.00000 33 -21.3925 2.00000 34 -21.2808 2.00000 35 -20.5018 2.00000 36 -20.4322 2.00000 37 -20.4092 2.00000 38 -20.3742 2.00000 39 -20.2086 2.00000 40 -20.1430 2.00000 41 -14.8747 2.00000 42 -14.4912 2.00000 43 -14.1314 2.00000 44 -14.1024 2.00000 45 -13.8982 2.00000 46 -13.7849 2.00000 47 -13.5279 2.00000 48 -13.1977 2.00000 49 -12.9906 2.00000 50 -12.8753 2.00000 51 -12.8729 2.00000 52 -12.8634 2.00000 53 -12.6576 2.00000 54 -12.6231 2.00000 55 -12.0646 2.00000 56 -11.8905 2.00000 57 -11.8406 2.00000 58 -11.7015 2.00000 59 -11.6543 2.00000 60 -11.3146 2.00000 61 -11.2789 2.00000 62 -11.2539 2.00000 63 -11.1101 2.00000 64 -10.9621 2.00000 65 -10.8617 2.00000 66 -10.7924 2.00000 67 -10.7606 2.00000 68 -10.7077 2.00000 69 -10.6080 2.00000 70 -10.5548 2.00000 71 -10.4181 2.00000 72 -10.3293 2.00000 73 -10.2300 2.00000 74 -10.1000 2.00000 75 -10.0594 2.00000 76 -10.0592 2.00000 77 -10.0406 2.00000 78 -9.8011 2.00000 79 -9.7813 2.00000 80 -9.7550 2.00000 81 -9.7259 2.00000 82 -9.6819 2.00000 83 -9.6399 2.00000 84 -9.5367 2.00000 85 -9.2037 2.00000 86 -8.9052 2.00000 87 -8.8134 2.00000 88 -8.6950 2.00000 89 -8.5569 2.00000 90 -8.5172 2.00000 91 -8.4862 2.00000 92 -8.3946 2.00000 93 -8.3830 2.00000 94 -8.3234 2.00000 95 -8.2786 2.00000 96 -8.2602 2.00000 97 -8.1592 2.00000 98 -8.1085 2.00000 99 -8.0210 2.00000 100 -8.0022 2.00000 101 -7.9688 2.00000 102 -7.9495 2.00000 103 -7.9486 2.00000 104 -7.9323 2.00000 105 -7.8727 2.00000 106 -7.8618 2.00000 107 -7.7936 2.00000 108 -7.7863 2.00000 109 -7.7578 2.00000 110 -7.5893 2.00000 111 -7.5740 2.00000 112 -7.5383 2.00000 113 -7.5306 2.00000 114 -7.3682 2.00000 115 -7.2419 2.00000 116 -7.0072 2.00000 117 -6.8893 2.00000 118 -6.8524 2.00000 119 -6.8419 2.00000 120 -6.8110 2.00000 121 -6.7449 2.00000 122 -6.7084 2.00000 123 -6.5856 2.00000 124 -6.5663 2.00000 125 -6.3904 2.00000 126 -6.3820 2.00000 127 -6.2892 2.00000 128 -6.2813 2.00000 129 -6.2291 2.00000 130 -6.1460 2.00000 131 -6.0830 2.00000 132 -6.0213 2.00000 133 -5.4385 2.00000 134 -5.3989 2.00000 135 -5.3793 2.00000 136 -5.2709 2.00000 137 -5.1260 2.00000 138 -5.0602 2.00000 139 -4.9373 2.00000 140 -4.8090 2.00000 141 -4.5845 2.00000 142 -4.5664 2.00000 143 -4.5193 2.00000 144 -4.3571 2.00000 145 -4.3505 2.00000 146 -4.2596 2.00000 147 -4.0218 2.00000 148 -3.9986 2.00000 149 -3.9163 2.00000 150 -3.9060 2.00000 151 -3.8126 2.00000 152 -3.7896 2.00000 153 -3.6149 2.00000 154 -3.5050 2.00000 155 -2.5544 2.00000 156 -2.5037 2.00000 157 -2.3543 2.00000 158 -2.2489 2.00000 159 -2.0643 2.00000 160 -2.0445 2.00000 161 -1.4337 0.00000 162 -0.1754 0.00000 163 0.0553 0.00000 164 0.4737 0.00000 165 1.0416 0.00000 166 1.2881 0.00000 167 1.6763 0.00000 168 1.8541 0.00000 169 1.9561 0.00000 170 1.9914 0.00000 171 2.0680 0.00000 172 2.3384 0.00000 173 2.4587 0.00000 174 2.4656 0.00000 175 2.6464 0.00000 176 2.7698 0.00000 177 2.9012 0.00000 178 2.9064 0.00000 179 2.9429 0.00000 180 2.9942 0.00000 181 3.0289 0.00000 182 3.1931 0.00000 183 3.2665 0.00000 184 3.3237 0.00000 185 3.4460 0.00000 186 3.4564 0.00000 187 3.5710 0.00000 188 3.7010 0.00000 189 3.7692 0.00000 190 3.7860 0.00000 191 3.8640 0.00000 192 3.9660 0.00000 193 4.1099 0.00000 194 4.1162 0.00000 195 4.1795 0.00000 196 4.2076 0.00000 197 4.2676 0.00000 198 4.4522 0.00000 199 4.4821 0.00000 200 4.5566 0.00000 201 4.7572 0.00000 202 5.0704 0.00000 203 5.0770 0.00000 204 5.0821 0.00000 205 5.1465 0.00000 206 5.2018 0.00000 207 5.2021 0.00000 208 5.3013 0.00000 209 5.3425 0.00000 210 5.3830 0.00000 211 5.4385 0.00000 212 5.4808 0.00000 213 5.5175 0.00000 214 5.5527 0.00000 215 5.6104 0.00000 216 5.6578 0.00000 217 5.7074 0.00000 218 5.7707 0.00000 219 5.7916 0.00000 220 5.8199 0.00000 221 5.8259 0.00000 222 5.9304 0.00000 223 5.9901 0.00000 224 6.0280 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5692 2.00000 2 -28.5601 2.00000 3 -26.2999 2.00000 4 -26.2936 2.00000 5 -25.7478 2.00000 6 -25.7013 2.00000 7 -25.5504 2.00000 8 -25.5115 2.00000 9 -25.4313 2.00000 10 -25.3140 2.00000 11 -25.1221 2.00000 12 -25.0979 2.00000 13 -24.7118 2.00000 14 -24.7010 2.00000 15 -24.5658 2.00000 16 -24.5549 2.00000 17 -24.4879 2.00000 18 -24.4730 2.00000 19 -24.2583 2.00000 20 -24.2272 2.00000 21 -24.1666 2.00000 22 -24.0913 2.00000 23 -23.3438 2.00000 24 -23.3300 2.00000 25 -23.2365 2.00000 26 -23.2343 2.00000 27 -22.1992 2.00000 28 -22.1983 2.00000 29 -21.9205 2.00000 30 -21.9184 2.00000 31 -21.6673 2.00000 32 -21.6272 2.00000 33 -21.3542 2.00000 34 -21.3013 2.00000 35 -20.4813 2.00000 36 -20.4412 2.00000 37 -20.4116 2.00000 38 -20.3993 2.00000 39 -20.1883 2.00000 40 -20.1555 2.00000 41 -14.8455 2.00000 42 -14.6724 2.00000 43 -14.1249 2.00000 44 -14.1091 2.00000 45 -13.9061 2.00000 46 -13.8351 2.00000 47 -13.3882 2.00000 48 -13.3011 2.00000 49 -13.1257 2.00000 50 -13.0935 2.00000 51 -12.8336 2.00000 52 -12.8098 2.00000 53 -12.6150 2.00000 54 -12.5548 2.00000 55 -11.9958 2.00000 56 -11.9683 2.00000 57 -11.6421 2.00000 58 -11.5583 2.00000 59 -11.5506 2.00000 60 -11.3105 2.00000 61 -11.2701 2.00000 62 -11.2530 2.00000 63 -11.0473 2.00000 64 -10.9550 2.00000 65 -10.8729 2.00000 66 -10.8544 2.00000 67 -10.7926 2.00000 68 -10.6776 2.00000 69 -10.5718 2.00000 70 -10.5239 2.00000 71 -10.3327 2.00000 72 -10.2811 2.00000 73 -10.1490 2.00000 74 -10.1236 2.00000 75 -10.0984 2.00000 76 -10.0575 2.00000 77 -10.0345 2.00000 78 -10.0038 2.00000 79 -9.7585 2.00000 80 -9.7370 2.00000 81 -9.7369 2.00000 82 -9.6390 2.00000 83 -9.5859 2.00000 84 -9.4974 2.00000 85 -9.1708 2.00000 86 -8.9460 2.00000 87 -8.8523 2.00000 88 -8.7326 2.00000 89 -8.6108 2.00000 90 -8.5737 2.00000 91 -8.3850 2.00000 92 -8.3814 2.00000 93 -8.3331 2.00000 94 -8.3297 2.00000 95 -8.2572 2.00000 96 -8.2343 2.00000 97 -8.1817 2.00000 98 -8.1380 2.00000 99 -8.0954 2.00000 100 -8.0616 2.00000 101 -8.0548 2.00000 102 -8.0135 2.00000 103 -7.9901 2.00000 104 -7.8847 2.00000 105 -7.8839 2.00000 106 -7.8236 2.00000 107 -7.7951 2.00000 108 -7.7337 2.00000 109 -7.6868 2.00000 110 -7.6143 2.00000 111 -7.5739 2.00000 112 -7.5712 2.00000 113 -7.5188 2.00000 114 -7.5176 2.00000 115 -7.1661 2.00000 116 -7.1000 2.00000 117 -6.8898 2.00000 118 -6.8829 2.00000 119 -6.8140 2.00000 120 -6.7607 2.00000 121 -6.7530 2.00000 122 -6.7275 2.00000 123 -6.4950 2.00000 124 -6.4897 2.00000 125 -6.4057 2.00000 126 -6.3850 2.00000 127 -6.3423 2.00000 128 -6.2568 2.00000 129 -6.2286 2.00000 130 -6.2282 2.00000 131 -6.1361 2.00000 132 -6.1156 2.00000 133 -5.4729 2.00000 134 -5.4462 2.00000 135 -5.3535 2.00000 136 -5.2781 2.00000 137 -5.0906 2.00000 138 -5.0561 2.00000 139 -4.9002 2.00000 140 -4.8513 2.00000 141 -4.5855 2.00000 142 -4.5770 2.00000 143 -4.4534 2.00000 144 -4.3899 2.00000 145 -4.3597 2.00000 146 -4.3269 2.00000 147 -4.0391 2.00000 148 -4.0338 2.00000 149 -3.8948 2.00000 150 -3.8718 2.00000 151 -3.8141 2.00000 152 -3.8116 2.00000 153 -3.5781 2.00000 154 -3.5226 2.00000 155 -2.5290 2.00000 156 -2.5053 2.00000 157 -2.3252 2.00000 158 -2.2729 2.00000 159 -2.0659 2.00000 160 -2.0564 2.00000 161 -1.0720 0.00000 162 -0.3433 0.00000 163 0.3914 0.00000 164 0.6110 0.00000 165 0.7477 0.00000 166 1.2991 0.00000 167 1.4668 0.00000 168 1.7127 0.00000 169 1.8833 0.00000 170 1.9481 0.00000 171 2.1899 0.00000 172 2.3521 0.00000 173 2.4651 0.00000 174 2.5173 0.00000 175 2.5923 0.00000 176 2.7099 0.00000 177 2.8751 0.00000 178 2.8986 0.00000 179 3.0366 0.00000 180 3.0789 0.00000 181 3.1172 0.00000 182 3.1658 0.00000 183 3.3312 0.00000 184 3.3659 0.00000 185 3.4346 0.00000 186 3.4854 0.00000 187 3.5285 0.00000 188 3.5509 0.00000 189 3.7802 0.00000 190 3.8787 0.00000 191 3.9819 0.00000 192 3.9862 0.00000 193 4.2425 0.00000 194 4.2759 0.00000 195 4.3440 0.00000 196 4.3769 0.00000 197 4.3787 0.00000 198 4.4875 0.00000 199 4.6251 0.00000 200 4.6461 0.00000 201 4.7516 0.00000 202 4.7836 0.00000 203 4.8824 0.00000 204 5.0170 0.00000 205 5.0498 0.00000 206 5.1078 0.00000 207 5.1296 0.00000 208 5.2526 0.00000 209 5.2569 0.00000 210 5.3441 0.00000 211 5.4007 0.00000 212 5.4100 0.00000 213 5.5786 0.00000 214 5.5828 0.00000 215 5.6680 0.00000 216 5.6975 0.00000 217 5.7421 0.00000 218 5.7637 0.00000 219 5.8109 0.00000 220 5.8275 0.00000 221 5.8694 0.00000 222 5.8905 0.00000 223 6.0009 0.00000 224 6.0453 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5668 2.00000 2 -28.5668 2.00000 3 -26.2972 2.00000 4 -26.2972 2.00000 5 -25.7121 2.00000 6 -25.7121 2.00000 7 -25.5935 2.00000 8 -25.5935 2.00000 9 -25.2761 2.00000 10 -25.2761 2.00000 11 -25.1417 2.00000 12 -25.1417 2.00000 13 -24.6561 2.00000 14 -24.6561 2.00000 15 -24.5613 2.00000 16 -24.5613 2.00000 17 -24.4210 2.00000 18 -24.4210 2.00000 19 -24.3715 2.00000 20 -24.3715 2.00000 21 -24.1328 2.00000 22 -24.1328 2.00000 23 -23.3352 2.00000 24 -23.3352 2.00000 25 -23.2365 2.00000 26 -23.2365 2.00000 27 -22.2026 2.00000 28 -22.2026 2.00000 29 -21.8819 2.00000 30 -21.8819 2.00000 31 -21.6755 2.00000 32 -21.6755 2.00000 33 -21.3404 2.00000 34 -21.3404 2.00000 35 -20.4638 2.00000 36 -20.4638 2.00000 37 -20.3898 2.00000 38 -20.3898 2.00000 39 -20.1770 2.00000 40 -20.1770 2.00000 41 -14.7331 2.00000 42 -14.7331 2.00000 43 -14.1137 2.00000 44 -14.1137 2.00000 45 -13.6749 2.00000 46 -13.6749 2.00000 47 -13.5005 2.00000 48 -13.5005 2.00000 49 -12.9497 2.00000 50 -12.9497 2.00000 51 -12.8385 2.00000 52 -12.8385 2.00000 53 -12.6864 2.00000 54 -12.6864 2.00000 55 -11.9384 2.00000 56 -11.9384 2.00000 57 -11.7166 2.00000 58 -11.7166 2.00000 59 -11.5237 2.00000 60 -11.5237 2.00000 61 -11.2787 2.00000 62 -11.2787 2.00000 63 -11.0076 2.00000 64 -11.0076 2.00000 65 -10.8454 2.00000 66 -10.8454 2.00000 67 -10.7884 2.00000 68 -10.7884 2.00000 69 -10.5741 2.00000 70 -10.5741 2.00000 71 -10.3671 2.00000 72 -10.3671 2.00000 73 -10.1372 2.00000 74 -10.1372 2.00000 75 -10.0773 2.00000 76 -10.0773 2.00000 77 -9.8758 2.00000 78 -9.8758 2.00000 79 -9.7808 2.00000 80 -9.7808 2.00000 81 -9.6905 2.00000 82 -9.6905 2.00000 83 -9.6234 2.00000 84 -9.6234 2.00000 85 -9.0366 2.00000 86 -9.0366 2.00000 87 -8.7283 2.00000 88 -8.7283 2.00000 89 -8.5357 2.00000 90 -8.5357 2.00000 91 -8.4802 2.00000 92 -8.4802 2.00000 93 -8.3366 2.00000 94 -8.3366 2.00000 95 -8.2320 2.00000 96 -8.2320 2.00000 97 -8.1694 2.00000 98 -8.1694 2.00000 99 -8.0501 2.00000 100 -8.0501 2.00000 101 -8.0070 2.00000 102 -8.0070 2.00000 103 -7.8865 2.00000 104 -7.8865 2.00000 105 -7.8095 2.00000 106 -7.8095 2.00000 107 -7.7664 2.00000 108 -7.7664 2.00000 109 -7.6650 2.00000 110 -7.6650 2.00000 111 -7.5570 2.00000 112 -7.5570 2.00000 113 -7.5123 2.00000 114 -7.5123 2.00000 115 -7.1667 2.00000 116 -7.1667 2.00000 117 -6.9204 2.00000 118 -6.9204 2.00000 119 -6.7984 2.00000 120 -6.7984 2.00000 121 -6.7380 2.00000 122 -6.7380 2.00000 123 -6.5044 2.00000 124 -6.5044 2.00000 125 -6.3603 2.00000 126 -6.3603 2.00000 127 -6.2643 2.00000 128 -6.2643 2.00000 129 -6.2396 2.00000 130 -6.2396 2.00000 131 -6.0581 2.00000 132 -6.0581 2.00000 133 -5.3960 2.00000 134 -5.3960 2.00000 135 -5.3259 2.00000 136 -5.3259 2.00000 137 -5.1015 2.00000 138 -5.1015 2.00000 139 -4.8639 2.00000 140 -4.8639 2.00000 141 -4.5620 2.00000 142 -4.5620 2.00000 143 -4.4098 2.00000 144 -4.4098 2.00000 145 -4.3583 2.00000 146 -4.3583 2.00000 147 -4.0269 2.00000 148 -4.0269 2.00000 149 -3.8789 2.00000 150 -3.8789 2.00000 151 -3.8310 2.00000 152 -3.8310 2.00000 153 -3.5544 2.00000 154 -3.5544 2.00000 155 -2.5219 2.00000 156 -2.5219 2.00000 157 -2.3010 2.00000 158 -2.3010 2.00000 159 -2.0593 2.00000 160 -2.0593 2.00000 161 -0.9906 0.00000 162 -0.9906 0.00000 163 0.4478 0.00000 164 0.4478 0.00000 165 1.2986 0.00000 166 1.2986 0.00000 167 1.6075 0.00000 168 1.6075 0.00000 169 2.0018 0.00000 170 2.0018 0.00000 171 2.2226 0.00000 172 2.2226 0.00000 173 2.5336 0.00000 174 2.5336 0.00000 175 2.6659 0.00000 176 2.6659 0.00000 177 2.8899 0.00000 178 2.8899 0.00000 179 2.9785 0.00000 180 2.9785 0.00000 181 3.0979 0.00000 182 3.0979 0.00000 183 3.2229 0.00000 184 3.2229 0.00000 185 3.4858 0.00000 186 3.4858 0.00000 187 3.5709 0.00000 188 3.5709 0.00000 189 3.6957 0.00000 190 3.6957 0.00000 191 3.8947 0.00000 192 3.8947 0.00000 193 4.2781 0.00000 194 4.2781 0.00000 195 4.3709 0.00000 196 4.3709 0.00000 197 4.4786 0.00000 198 4.4786 0.00000 199 4.6133 0.00000 200 4.6133 0.00000 201 4.8421 0.00000 202 4.8421 0.00000 203 4.9170 0.00000 204 4.9170 0.00000 205 5.0055 0.00000 206 5.0055 0.00000 207 5.2307 0.00000 208 5.2307 0.00000 209 5.2907 0.00000 210 5.2907 0.00000 211 5.4577 0.00000 212 5.4577 0.00000 213 5.5081 0.00000 214 5.5081 0.00000 215 5.6022 0.00000 216 5.6022 0.00000 217 5.7558 0.00000 218 5.7558 0.00000 219 5.8982 0.00000 220 5.8982 0.00000 221 5.9394 0.00000 222 5.9394 0.00000 223 6.0468 0.00000 224 6.0468 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5647 2.00000 2 -28.5647 2.00000 3 -26.2976 2.00000 4 -26.2954 2.00000 5 -25.7056 2.00000 6 -25.6922 2.00000 7 -25.6197 2.00000 8 -25.6083 2.00000 9 -25.2643 2.00000 10 -25.2594 2.00000 11 -25.1657 2.00000 12 -25.1565 2.00000 13 -24.7186 2.00000 14 -24.7122 2.00000 15 -24.5613 2.00000 16 -24.5595 2.00000 17 -24.4859 2.00000 18 -24.4698 2.00000 19 -24.2448 2.00000 20 -24.2445 2.00000 21 -24.1249 2.00000 22 -24.1216 2.00000 23 -23.3430 2.00000 24 -23.3301 2.00000 25 -23.2360 2.00000 26 -23.2358 2.00000 27 -22.1997 2.00000 28 -22.1981 2.00000 29 -21.9281 2.00000 30 -21.9160 2.00000 31 -21.6588 2.00000 32 -21.6231 2.00000 33 -21.3563 2.00000 34 -21.3059 2.00000 35 -20.4823 2.00000 36 -20.4467 2.00000 37 -20.4043 2.00000 38 -20.4009 2.00000 39 -20.1927 2.00000 40 -20.1504 2.00000 41 -14.7858 2.00000 42 -14.7686 2.00000 43 -14.1199 2.00000 44 -14.1083 2.00000 45 -13.7835 2.00000 46 -13.7777 2.00000 47 -13.4474 2.00000 48 -13.4284 2.00000 49 -13.1290 2.00000 50 -13.0951 2.00000 51 -12.8481 2.00000 52 -12.8193 2.00000 53 -12.5946 2.00000 54 -12.5800 2.00000 55 -11.8981 2.00000 56 -11.8149 2.00000 57 -11.7269 2.00000 58 -11.7004 2.00000 59 -11.4911 2.00000 60 -11.3409 2.00000 61 -11.3189 2.00000 62 -11.1754 2.00000 63 -11.0320 2.00000 64 -10.9696 2.00000 65 -10.8906 2.00000 66 -10.8524 2.00000 67 -10.8145 2.00000 68 -10.7003 2.00000 69 -10.6239 2.00000 70 -10.4335 2.00000 71 -10.3212 2.00000 72 -10.2466 2.00000 73 -10.1399 2.00000 74 -10.1337 2.00000 75 -10.0860 2.00000 76 -10.0417 2.00000 77 -10.0383 2.00000 78 -9.9986 2.00000 79 -9.7394 2.00000 80 -9.7324 2.00000 81 -9.6938 2.00000 82 -9.6921 2.00000 83 -9.5897 2.00000 84 -9.5692 2.00000 85 -9.1206 2.00000 86 -9.0759 2.00000 87 -8.7752 2.00000 88 -8.7727 2.00000 89 -8.6542 2.00000 90 -8.5866 2.00000 91 -8.3921 2.00000 92 -8.3591 2.00000 93 -8.3322 2.00000 94 -8.3117 2.00000 95 -8.2548 2.00000 96 -8.2195 2.00000 97 -8.1786 2.00000 98 -8.1636 2.00000 99 -8.1384 2.00000 100 -8.1005 2.00000 101 -8.0270 2.00000 102 -8.0106 2.00000 103 -7.9159 2.00000 104 -7.8864 2.00000 105 -7.8125 2.00000 106 -7.8070 2.00000 107 -7.7174 2.00000 108 -7.6971 2.00000 109 -7.6929 2.00000 110 -7.6324 2.00000 111 -7.6147 2.00000 112 -7.5540 2.00000 113 -7.5245 2.00000 114 -7.4771 2.00000 115 -7.2607 2.00000 116 -7.1006 2.00000 117 -7.0321 2.00000 118 -6.8336 2.00000 119 -6.8126 2.00000 120 -6.7648 2.00000 121 -6.7519 2.00000 122 -6.7112 2.00000 123 -6.5269 2.00000 124 -6.4272 2.00000 125 -6.4185 2.00000 126 -6.3545 2.00000 127 -6.3514 2.00000 128 -6.2837 2.00000 129 -6.2377 2.00000 130 -6.2291 2.00000 131 -6.1245 2.00000 132 -6.1177 2.00000 133 -5.5013 2.00000 134 -5.4119 2.00000 135 -5.3398 2.00000 136 -5.2632 2.00000 137 -5.0823 2.00000 138 -5.0565 2.00000 139 -4.9171 2.00000 140 -4.8688 2.00000 141 -4.6024 2.00000 142 -4.5170 2.00000 143 -4.4841 2.00000 144 -4.4166 2.00000 145 -4.3371 2.00000 146 -4.3304 2.00000 147 -4.0301 2.00000 148 -4.0282 2.00000 149 -3.9225 2.00000 150 -3.8535 2.00000 151 -3.8238 2.00000 152 -3.8218 2.00000 153 -3.5608 2.00000 154 -3.5253 2.00000 155 -2.5352 2.00000 156 -2.5058 2.00000 157 -2.3399 2.00000 158 -2.2544 2.00000 159 -2.0712 2.00000 160 -2.0468 2.00000 161 -0.7466 0.00000 162 -0.6924 0.00000 163 0.3262 0.00000 164 0.3465 0.00000 165 1.0619 0.00000 166 1.0722 0.00000 167 1.5638 0.00000 168 1.7452 0.00000 169 2.0650 0.00000 170 2.1144 0.00000 171 2.2644 0.00000 172 2.3645 0.00000 173 2.4229 0.00000 174 2.5600 0.00000 175 2.7116 0.00000 176 2.7427 0.00000 177 2.8093 0.00000 178 2.9191 0.00000 179 3.0668 0.00000 180 3.1158 0.00000 181 3.1289 0.00000 182 3.1678 0.00000 183 3.2751 0.00000 184 3.3213 0.00000 185 3.3680 0.00000 186 3.4772 0.00000 187 3.5351 0.00000 188 3.5760 0.00000 189 3.6630 0.00000 190 3.7071 0.00000 191 3.9522 0.00000 192 3.9773 0.00000 193 4.1566 0.00000 194 4.1653 0.00000 195 4.3038 0.00000 196 4.4116 0.00000 197 4.5313 0.00000 198 4.5402 0.00000 199 4.6606 0.00000 200 4.6821 0.00000 201 4.7860 0.00000 202 4.8183 0.00000 203 4.8654 0.00000 204 4.9398 0.00000 205 4.9449 0.00000 206 4.9953 0.00000 207 5.1002 0.00000 208 5.1754 0.00000 209 5.1898 0.00000 210 5.3297 0.00000 211 5.4329 0.00000 212 5.4698 0.00000 213 5.5611 0.00000 214 5.5843 0.00000 215 5.6150 0.00000 216 5.6326 0.00000 217 5.6578 0.00000 218 5.7217 0.00000 219 5.7744 0.00000 220 5.8345 0.00000 221 5.8520 0.00000 222 5.9117 0.00000 223 5.9221 0.00000 224 5.9614 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.025 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.002 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.016 -0.006 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.010 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.010 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.018 0.001 -0.002 0.016 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288852 Edisp (eV): -5.36516 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79915.22029 80354.76603-86889.69712 -374.75775 358.96981 336.41278 Hartree 84688.90018 85023.73522-79095.11409 -206.00485 170.42241 202.95098 E(xc) -1470.87651 -1470.20518 -1473.70552 -0.85412 0.99877 0.90876 Local ************************161620.48481 551.04938 -490.46733 -513.58585 n-local -843.21356 -834.65983 -857.36117 -2.27195 0.37512 0.85285 augment 207.55990 208.32317 219.87056 1.89531 -2.55135 -1.54685 Kinetic 6076.69701 6073.24513 6265.89130 31.16002 -37.39621 -26.40427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82388 -6.68798 -5.93906 0.12373 -0.08285 -0.01771 ------------------------------------------------------------------------------------- Total 3.87350 0.82464 -2.83164 0.33978 0.26836 -0.42930 in kB 3.34362 0.71183 -2.44428 0.29330 0.23165 -0.37057 external pressure = 0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.432E+01 0.316E+00 0.147E+03 -.350E+01 0.121E-01 -.148E+03 -.885E+00 -.337E+00 0.141E+01 0.121E-03 -.737E-04 -.538E-03 0.432E+01 0.316E+00 0.147E+03 -.350E+01 0.121E-01 -.148E+03 -.885E+00 -.337E+00 0.141E+01 0.121E-03 -.737E-04 -.538E-03 -.202E+01 0.111E+01 -.284E+03 0.183E+01 -.173E+01 0.283E+03 0.196E+00 0.642E+00 0.110E+01 -.334E-03 0.171E-04 -.158E-02 -.202E+01 0.111E+01 -.284E+03 0.183E+01 -.173E+01 0.283E+03 0.196E+00 0.642E+00 0.110E+01 -.334E-03 0.171E-04 -.158E-02 -.661E+01 -.513E+01 -.293E+03 0.550E+01 0.668E+01 0.287E+03 0.107E+01 -.157E+01 0.591E+01 0.904E-03 0.808E-03 0.839E-04 0.221E+01 0.419E+01 0.996E+03 -.336E+01 -.707E+01 -.100E+04 0.110E+01 0.286E+01 0.572E+01 -.313E-02 0.211E-02 -.287E-02 -.661E+01 -.513E+01 -.293E+03 0.550E+01 0.668E+01 0.287E+03 0.107E+01 -.157E+01 0.591E+01 0.904E-03 0.808E-03 0.839E-04 0.221E+01 0.419E+01 0.996E+03 -.336E+01 -.707E+01 -.100E+04 0.110E+01 0.286E+01 0.572E+01 -.313E-02 0.211E-02 -.287E-02 -.188E+03 0.115E+03 -.195E+03 0.223E+03 -.137E+03 0.186E+03 -.358E+02 0.223E+02 0.904E+01 -.180E-03 -.403E-03 0.100E-02 0.210E+03 -.139E+03 0.116E+04 -.243E+03 0.164E+03 -.118E+04 0.333E+02 -.249E+02 0.209E+02 -.569E-02 0.417E-02 -.336E-02 -.188E+03 0.115E+03 -.195E+03 0.223E+03 -.137E+03 0.186E+03 -.358E+02 0.223E+02 0.904E+01 -.180E-03 -.403E-03 0.100E-02 0.210E+03 -.139E+03 0.116E+04 -.243E+03 0.164E+03 -.118E+04 0.333E+02 -.249E+02 0.209E+02 -.569E-02 0.417E-02 -.336E-02 -.606E+01 -.844E+02 -.873E+03 0.690E+01 0.946E+02 0.903E+03 -.812E+00 -.101E+02 -.306E+02 -.212E-04 -.407E-03 -.262E-02 -.213E+02 0.237E+03 0.125E+04 0.255E+02 -.280E+03 -.128E+04 -.414E+01 0.426E+02 0.318E+02 0.302E-02 -.647E-02 -.507E-04 -.606E+01 -.844E+02 -.873E+03 0.690E+01 0.946E+02 0.903E+03 -.812E+00 -.101E+02 -.306E+02 -.212E-04 -.407E-03 -.262E-02 -.213E+02 0.237E+03 0.125E+04 0.255E+02 -.280E+03 -.128E+04 -.414E+01 0.426E+02 0.318E+02 0.302E-02 -.647E-02 -.507E-04 -.402E+01 -.208E+03 0.218E+02 0.441E+01 0.250E+03 -.515E+02 -.365E+00 -.416E+02 0.298E+02 0.501E-03 0.480E-03 0.463E-03 0.653E+02 0.993E+02 0.474E+03 -.712E+02 -.113E+03 -.444E+03 0.586E+01 0.135E+02 -.299E+02 -.107E-02 0.583E-03 -.236E-03 -.402E+01 -.208E+03 0.218E+02 0.441E+01 0.250E+03 -.515E+02 -.365E+00 -.416E+02 0.298E+02 0.501E-03 0.480E-03 0.463E-03 0.653E+02 0.993E+02 0.474E+03 -.712E+02 -.113E+03 -.444E+03 0.586E+01 0.135E+02 -.299E+02 -.107E-02 0.583E-03 -.236E-03 0.176E+03 0.140E+03 -.216E+03 -.211E+03 -.166E+03 0.206E+03 0.346E+02 0.261E+02 0.983E+01 0.202E-03 0.200E-03 -.101E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.206E+02 0.713E+01 0.220E-02 0.140E-02 0.121E-03 0.176E+03 0.140E+03 -.216E+03 -.211E+03 -.166E+03 0.206E+03 0.346E+02 0.261E+02 0.983E+01 0.202E-03 0.200E-03 -.101E-02 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.128E+03 -.104E+04 -.339E+02 -.206E+02 0.713E+01 0.220E-02 0.140E-02 0.121E-03 -.894E+01 -.167E+02 0.199E+03 -.454E+01 0.985E+01 -.234E+03 0.135E+02 0.685E+01 0.353E+02 0.259E-02 -.593E-03 0.106E-03 0.219E+02 0.256E+02 0.608E+03 -.131E+02 -.364E+02 -.581E+03 -.879E+01 0.109E+02 -.277E+02 0.313E-02 -.293E-02 -.257E-02 -.894E+01 -.167E+02 0.199E+03 -.454E+01 0.985E+01 -.234E+03 0.135E+02 0.685E+01 0.353E+02 0.259E-02 -.593E-03 0.106E-03 0.219E+02 0.256E+02 0.608E+03 -.131E+02 -.364E+02 -.581E+03 -.879E+01 0.109E+02 -.277E+02 0.313E-02 -.293E-02 -.257E-02 -.327E+02 0.437E+02 0.967E+02 0.668E+02 -.576E+02 -.759E+02 -.341E+02 0.139E+02 -.209E+02 -.475E-03 -.295E-02 -.104E-02 0.480E+02 -.547E+02 0.759E+03 -.728E+02 0.639E+02 -.750E+03 0.248E+02 -.913E+01 -.884E+01 0.189E-02 0.191E-02 -.537E-03 -.327E+02 0.437E+02 0.967E+02 0.668E+02 -.576E+02 -.759E+02 -.341E+02 0.139E+02 -.209E+02 -.475E-03 -.295E-02 -.104E-02 0.480E+02 -.547E+02 0.759E+03 -.728E+02 0.639E+02 -.750E+03 0.248E+02 -.913E+01 -.884E+01 0.189E-02 0.191E-02 -.537E-03 0.535E+02 -.297E+02 0.179E+03 -.753E+02 0.405E+02 -.150E+03 0.218E+02 -.107E+02 -.291E+02 0.215E-02 0.185E-02 0.401E-03 -.542E+02 -.128E+02 0.508E+03 0.397E+02 -.179E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 0.443E-02 0.859E-03 -.121E-03 0.535E+02 -.297E+02 0.179E+03 -.753E+02 0.405E+02 -.150E+03 0.218E+02 -.107E+02 -.291E+02 0.215E-02 0.185E-02 0.401E-03 -.542E+02 -.128E+02 0.508E+03 0.397E+02 -.179E+00 -.482E+03 0.145E+02 0.130E+02 -.266E+02 0.443E-02 0.859E-03 -.121E-03 -.853E-01 -.487E+01 -.775E+03 -.176E+02 0.671E+01 0.803E+03 0.176E+02 -.179E+01 -.280E+02 -.130E-02 0.277E-03 -.175E-02 0.382E+02 0.907E+00 -.109E+04 -.581E+02 0.152E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.177E-02 -.262E-02 -.712E-02 -.853E-01 -.487E+01 -.775E+03 -.176E+02 0.671E+01 0.803E+03 0.176E+02 -.179E+01 -.280E+02 -.130E-02 0.277E-03 -.175E-02 0.382E+02 0.907E+00 -.109E+04 -.581E+02 0.152E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.177E-02 -.262E-02 -.712E-02 0.117E+01 -.108E+01 -.770E+03 0.160E+02 0.368E+01 0.797E+03 -.172E+02 -.256E+01 -.268E+02 -.267E-02 -.209E-02 -.278E-02 -.347E+02 0.103E+02 -.109E+04 0.562E+02 0.759E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.287E-02 0.321E-02 -.387E-02 0.117E+01 -.108E+01 -.770E+03 0.160E+02 0.368E+01 0.797E+03 -.172E+02 -.256E+01 -.268E+02 -.267E-02 -.209E-02 -.278E-02 -.347E+02 0.103E+02 -.109E+04 0.562E+02 0.759E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.287E-02 0.321E-02 -.387E-02 -.444E+02 -.156E+02 -.112E+04 0.784E+02 0.103E+02 0.109E+04 -.340E+02 0.527E+01 0.246E+02 -.814E-02 0.654E-02 -.937E-02 0.462E+01 -.674E+01 -.401E+03 -.321E+01 0.211E+02 0.426E+03 -.142E+01 -.144E+02 -.254E+02 -.161E-02 0.243E-03 -.455E-03 -.444E+02 -.156E+02 -.112E+04 0.784E+02 0.103E+02 0.109E+04 -.340E+02 0.527E+01 0.246E+02 -.814E-02 0.654E-02 -.937E-02 0.462E+01 -.674E+01 -.401E+03 -.321E+01 0.211E+02 0.426E+03 -.142E+01 -.144E+02 -.254E+02 -.161E-02 0.243E-03 -.455E-03 0.117E+02 -.542E+02 -.233E+02 -.137E+02 0.606E+02 0.282E+02 0.205E+01 -.642E+01 -.491E+01 0.725E-04 0.510E-04 0.431E-04 0.213E+01 0.122E+02 0.173E+03 -.359E+00 -.150E+02 -.177E+03 -.177E+01 0.286E+01 0.426E+01 0.211E-03 -.546E-03 -.101E-02 0.117E+02 -.542E+02 -.233E+02 -.137E+02 0.606E+02 0.282E+02 0.205E+01 -.642E+01 -.491E+01 0.725E-04 0.510E-04 0.431E-04 0.213E+01 0.122E+02 0.173E+03 -.359E+00 -.150E+02 -.177E+03 -.177E+01 0.286E+01 0.426E+01 0.211E-03 -.546E-03 -.101E-02 -.489E+02 0.278E+02 -.593E+01 0.550E+02 -.320E+02 0.946E+01 -.612E+01 0.425E+01 -.348E+01 0.473E-04 0.530E-04 -.508E-04 0.421E+02 -.243E+02 0.145E+03 -.475E+02 0.293E+02 -.148E+03 0.541E+01 -.502E+01 0.286E+01 -.790E-04 -.177E-03 -.272E-03 -.489E+02 0.278E+02 -.593E+01 0.550E+02 -.320E+02 0.946E+01 -.612E+01 0.425E+01 -.348E+01 0.473E-04 0.530E-04 -.508E-04 0.421E+02 -.243E+02 0.145E+03 -.475E+02 0.293E+02 -.148E+03 0.541E+01 -.502E+01 0.286E+01 -.790E-04 -.177E-03 -.272E-03 0.567E+02 0.458E+02 0.678E+02 -.625E+02 -.502E+02 -.716E+02 0.587E+01 0.442E+01 0.382E+01 0.136E-03 -.117E-03 0.828E-04 -.361E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.378E+01 -.614E+00 -.543E-03 -.111E-03 -.320E-03 0.567E+02 0.458E+02 0.678E+02 -.625E+02 -.502E+02 -.716E+02 0.587E+01 0.442E+01 0.382E+01 0.136E-03 -.117E-03 0.828E-04 -.361E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.378E+01 -.614E+00 -.543E-03 -.111E-03 -.320E-03 0.246E+02 -.609E+02 0.176E+02 -.273E+02 0.684E+02 -.177E+02 0.268E+01 -.759E+01 0.723E-01 -.951E-04 -.399E-04 0.393E-04 -.112E+02 0.254E+02 0.191E+03 0.121E+02 -.312E+02 -.196E+03 -.852E+00 0.577E+01 0.457E+01 -.168E-03 0.316E-03 -.174E-03 0.246E+02 -.609E+02 0.176E+02 -.273E+02 0.684E+02 -.177E+02 0.268E+01 -.759E+01 0.723E-01 -.951E-04 -.399E-04 0.393E-04 -.112E+02 0.254E+02 0.191E+03 0.121E+02 -.312E+02 -.196E+03 -.852E+00 0.577E+01 0.457E+01 -.168E-03 0.316E-03 -.174E-03 -.699E+02 -.153E+02 0.690E+02 0.774E+02 0.161E+02 -.715E+02 -.750E+01 -.797E+00 0.257E+01 -.297E-03 0.151E-03 -.998E-04 -.517E+00 -.353E+01 0.159E+03 -.261E+01 0.407E+01 -.163E+03 0.315E+01 -.555E+00 0.454E+01 0.391E-03 0.353E-04 0.119E-04 -.699E+02 -.153E+02 0.690E+02 0.774E+02 0.161E+02 -.715E+02 -.750E+01 -.797E+00 0.257E+01 -.297E-03 0.151E-03 -.998E-04 -.517E+00 -.353E+01 0.159E+03 -.261E+01 0.407E+01 -.163E+03 0.315E+01 -.555E+00 0.454E+01 0.391E-03 0.353E-04 0.119E-04 0.281E+02 0.262E+02 0.809E+02 -.302E+02 -.300E+02 -.845E+02 0.206E+01 0.379E+01 0.366E+01 -.630E-04 0.479E-03 0.872E-04 -.608E+02 -.334E+02 0.114E+03 0.677E+02 0.372E+02 -.115E+03 -.691E+01 -.377E+01 0.170E+01 -.192E-03 -.165E-03 -.238E-03 0.281E+02 0.262E+02 0.809E+02 -.302E+02 -.300E+02 -.845E+02 0.206E+01 0.379E+01 0.366E+01 -.630E-04 0.479E-03 0.872E-04 -.608E+02 -.334E+02 0.114E+03 0.677E+02 0.372E+02 -.115E+03 -.691E+01 -.377E+01 0.170E+01 -.192E-03 -.165E-03 -.238E-03 0.225E+01 -.204E+02 -.440E+02 -.337E+01 0.247E+02 0.384E+02 0.114E+01 -.425E+01 0.560E+01 -.419E-04 0.105E-03 -.246E-03 0.188E+02 0.613E+02 -.145E+03 -.193E+02 -.684E+02 0.142E+03 0.504E+00 0.709E+01 0.276E+01 0.103E-03 -.209E-03 -.774E-03 0.225E+01 -.204E+02 -.440E+02 -.337E+01 0.247E+02 0.384E+02 0.114E+01 -.425E+01 0.560E+01 -.419E-04 0.105E-03 -.246E-03 0.188E+02 0.613E+02 -.145E+03 -.193E+02 -.684E+02 0.142E+03 0.504E+00 0.709E+01 0.276E+01 0.103E-03 -.209E-03 -.774E-03 -.492E+02 0.144E+02 -.107E+03 0.555E+02 -.185E+02 0.105E+03 -.620E+01 0.404E+01 0.142E+01 0.162E-03 -.282E-04 -.467E-03 -.487E+02 -.200E+02 -.148E+03 0.550E+02 0.224E+02 0.145E+03 -.623E+01 -.244E+01 0.318E+01 0.330E-03 -.889E-04 -.902E-03 -.492E+02 0.144E+02 -.107E+03 0.555E+02 -.185E+02 0.105E+03 -.620E+01 0.404E+01 0.142E+01 0.162E-03 -.282E-04 -.467E-03 -.487E+02 -.200E+02 -.148E+03 0.550E+02 0.224E+02 0.145E+03 -.623E+01 -.244E+01 0.318E+01 0.330E-03 -.889E-04 -.902E-03 0.480E+02 0.152E+02 -.106E+03 -.541E+02 -.193E+02 0.104E+03 0.608E+01 0.404E+01 0.142E+01 0.674E-04 -.953E-04 -.271E-03 0.513E+02 -.175E+02 -.147E+03 -.578E+02 0.198E+02 0.144E+03 0.646E+01 -.230E+01 0.323E+01 0.155E-03 0.795E-04 -.682E-03 0.480E+02 0.152E+02 -.106E+03 -.541E+02 -.193E+02 0.104E+03 0.608E+01 0.404E+01 0.142E+01 0.674E-04 -.953E-04 -.271E-03 0.513E+02 -.175E+02 -.147E+03 -.578E+02 0.198E+02 0.144E+03 0.646E+01 -.230E+01 0.323E+01 0.155E-03 0.795E-04 -.682E-03 -.288E+01 -.149E+02 -.439E+02 0.402E+01 0.188E+02 0.385E+02 -.114E+01 -.387E+01 0.540E+01 -.109E-04 -.167E-03 -.929E-04 -.138E+02 0.667E+02 -.156E+03 0.140E+02 -.742E+02 0.154E+03 -.159E+00 0.752E+01 0.201E+01 -.103E-03 0.191E-03 -.854E-03 -.288E+01 -.149E+02 -.439E+02 0.402E+01 0.188E+02 0.385E+02 -.114E+01 -.387E+01 0.540E+01 -.109E-04 -.167E-03 -.929E-04 -.138E+02 0.667E+02 -.156E+03 0.140E+02 -.742E+02 0.154E+03 -.159E+00 0.752E+01 0.201E+01 -.103E-03 0.191E-03 -.854E-03 0.440E+02 -.681E+02 -.195E+03 -.487E+02 0.751E+02 0.195E+03 0.463E+01 -.696E+01 -.257E+00 -.318E-04 -.287E-03 -.128E-02 0.392E+02 0.106E+02 -.324E+01 -.459E+02 -.121E+02 -.913E+00 0.667E+01 0.151E+01 0.412E+01 -.832E-04 0.114E-04 0.562E-04 0.440E+02 -.681E+02 -.195E+03 -.487E+02 0.751E+02 0.195E+03 0.463E+01 -.696E+01 -.257E+00 -.318E-04 -.287E-03 -.128E-02 0.392E+02 0.106E+02 -.324E+01 -.459E+02 -.121E+02 -.913E+00 0.667E+01 0.151E+01 0.412E+01 -.832E-04 0.114E-04 0.562E-04 0.220E+02 0.474E+02 -.248E+03 -.243E+02 -.525E+02 0.255E+03 0.224E+01 0.513E+01 -.631E+01 -.355E-04 -.127E-03 -.106E-02 -.332E+02 0.205E+02 -.590E+01 0.395E+02 -.230E+02 0.191E+01 -.631E+01 0.256E+01 0.395E+01 -.153E-03 0.512E-06 0.328E-04 0.220E+02 0.474E+02 -.248E+03 -.243E+02 -.525E+02 0.255E+03 0.224E+01 0.513E+01 -.631E+01 -.355E-04 -.127E-03 -.106E-02 -.332E+02 0.205E+02 -.590E+01 0.395E+02 -.230E+02 0.191E+01 -.631E+01 0.256E+01 0.395E+01 -.153E-03 0.512E-06 0.328E-04 ----------------------------------------------------------------------------------------------- 0.106E+02 0.172E+02 0.164E+03 0.291E-12 -.355E-12 -.272E-11 -.105E+02 -.172E+02 -.164E+03 -.167E-01 0.109E-01 -.963E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10994 -0.17244 15.15935 -0.048890 -0.000711 0.022375 3.49530 4.77785 15.15935 -0.048890 -0.000711 0.022375 6.86022 9.14750 21.21946 -0.000976 0.015301 0.005812 3.25498 4.19720 21.21946 -0.000976 0.015301 0.005812 3.19853 8.19220 19.00222 -0.031339 -0.023654 -0.003168 3.96118 1.48337 12.69191 -0.048071 -0.014848 0.020492 6.80377 3.24191 19.00222 -0.031339 -0.023654 -0.003168 0.35594 6.43366 12.69191 -0.048071 -0.014848 0.020492 0.83196 2.43676 18.81266 0.011146 0.017122 0.010227 6.46973 7.34742 12.30805 0.002419 0.001257 -0.009106 4.43720 7.38706 18.81266 0.011146 0.017122 0.010227 2.86450 2.39712 12.30805 0.002419 0.001257 -0.009106 3.23476 8.70982 20.48779 0.027825 0.016962 -0.014965 4.08235 0.29880 11.87532 0.020917 -0.027164 0.011036 6.83999 3.75953 20.48779 0.027825 0.016962 -0.014965 0.47711 5.24910 11.87532 0.020917 -0.027164 0.011036 3.13068 9.36313 18.15762 0.028181 0.002354 0.023750 3.67508 1.00689 14.16431 0.006850 0.014905 0.005851 6.73591 4.41283 18.15762 0.028181 0.002354 0.023750 0.06984 5.95718 14.16431 0.006850 0.014905 0.005851 2.02300 7.29997 18.88205 -0.025618 -0.022953 -0.004015 5.25128 2.26762 12.77441 0.029766 0.002805 0.001617 5.62824 2.34968 18.88205 -0.025618 -0.022953 -0.004015 1.64604 7.21792 12.77441 0.029766 0.002805 0.001617 1.20407 0.63022 16.58381 -0.006936 0.013179 -0.001470 5.54817 8.72903 14.20128 -0.009342 0.002540 -0.028752 4.80930 5.58051 16.58381 -0.006936 0.013179 -0.001470 1.94294 3.77873 14.20128 -0.009342 0.002540 -0.028752 1.91457 5.04403 16.64401 -0.033948 0.005012 -0.023775 4.96651 4.64427 13.85336 0.015225 0.035009 0.021191 5.51981 0.09373 16.64401 -0.033948 0.005012 -0.023775 1.36127 9.59456 13.85336 0.015225 0.035009 0.021191 0.62928 7.74298 15.90925 -0.007387 -0.004579 -0.029564 6.78937 1.87221 14.73463 -0.021489 0.021011 -0.053120 4.23451 2.79269 15.90925 -0.007387 -0.004579 -0.029564 3.18414 6.82250 14.73463 -0.021489 0.021011 -0.053120 1.19762 0.58680 20.68224 -0.021579 0.036169 0.020689 1.15090 7.85321 21.96471 -0.020520 -0.019848 0.006215 4.80286 5.53709 20.68224 -0.021579 0.036169 0.020689 4.75614 2.90292 21.96471 -0.020520 -0.019848 0.006215 1.67424 5.49892 20.69043 -0.008164 0.026904 -0.005762 1.75292 2.94051 21.98478 0.013842 0.005190 0.007858 5.27947 0.54862 20.69043 -0.008164 0.026904 -0.005762 5.35815 7.89080 21.98478 0.013842 0.005190 0.007858 3.22986 5.20643 23.11526 -0.022395 -0.003914 0.005206 3.25358 3.39699 19.38523 -0.011986 -0.009751 -0.005089 6.83509 0.25613 23.11526 -0.022395 -0.003914 0.005206 6.85882 8.34728 19.38523 -0.011986 -0.009751 -0.005089 0.97774 1.37062 17.17418 0.005756 -0.018320 -0.010197 5.90029 8.17685 13.38026 0.005349 0.000657 0.010291 4.58298 6.32092 17.17418 0.005756 -0.018320 -0.010197 2.29505 3.22656 13.38026 0.005349 0.000657 0.010291 1.92735 0.13727 17.01867 -0.006439 -0.000760 0.021495 4.87928 9.35893 13.83805 0.029111 -0.013599 -0.010529 5.53258 5.08757 17.01867 -0.006439 -0.000760 0.021495 1.27404 4.40863 13.83805 0.029111 -0.013599 -0.010529 1.20895 4.53852 16.19258 0.032687 0.024876 0.004432 5.82549 5.14881 13.93113 0.009709 0.010056 0.003932 4.81419 9.48881 16.19258 0.032687 0.024876 0.004432 2.22025 0.19852 13.93113 0.009709 0.010056 0.003932 1.57214 5.96728 16.62383 0.014609 -0.021353 -0.001582 5.09650 3.86027 13.24838 0.003926 -0.037755 -0.030056 5.17737 1.01698 16.62383 0.014609 -0.021353 -0.001582 1.49127 8.81057 13.24838 0.003926 -0.037755 -0.030056 1.55679 7.83772 15.58761 -0.016178 -0.000500 0.004506 6.19503 1.98828 13.88051 0.006049 -0.017577 0.034167 5.16202 2.88743 15.58761 -0.016178 -0.000500 0.004506 2.58980 6.93858 13.88051 0.006049 -0.017577 0.034167 0.28126 7.04198 15.21284 0.008492 0.019574 0.024840 0.42029 2.33308 14.51756 0.013290 0.005257 0.011937 3.88650 2.09168 15.21284 0.008492 0.019574 0.024840 4.02553 7.28337 14.51756 0.013290 0.005257 0.011937 1.04493 1.18548 19.88543 0.002421 -0.000406 -0.015020 1.09332 6.93291 21.59205 0.006491 0.007829 -0.000279 4.65016 6.13577 19.88543 0.002421 -0.000406 -0.015020 4.69856 1.98262 21.59205 0.006491 0.007829 -0.000279 2.01374 0.05362 20.48123 0.018526 -0.021256 -0.004419 1.98850 8.17207 21.52184 0.023893 0.001969 0.006624 5.61897 5.00392 20.48123 0.018526 -0.021256 -0.004419 5.59373 3.22177 21.52184 0.023893 0.001969 0.006624 0.86205 4.95578 20.48943 -0.004311 -0.014207 0.003660 0.90771 3.23330 21.54874 -0.023705 -0.000851 -0.008387 4.46728 0.00548 20.48943 -0.004311 -0.014207 0.003660 4.51295 8.18359 21.54874 -0.023705 -0.000851 -0.008387 1.83797 6.08558 19.87593 0.013215 0.009329 -0.020636 1.76843 1.98722 21.71569 0.002100 -0.018689 0.007209 5.44320 1.13529 19.87593 0.013215 0.009329 -0.020636 5.37366 6.93752 21.71569 0.002100 -0.018689 0.007209 2.67288 6.00571 23.16285 0.005438 -0.009171 -0.000434 2.43488 3.20271 18.87240 0.014274 -0.000364 -0.004011 6.27811 1.05542 23.16285 0.005438 -0.009171 -0.000434 6.04011 8.15300 18.87240 0.014274 -0.000364 -0.004011 -0.65596 -0.31838 23.84904 -0.000184 0.006530 -0.007824 0.43607 8.02082 18.88612 -0.002052 0.000433 -0.003253 2.94928 4.63191 23.84904 -0.000184 0.006530 -0.007824 4.04131 3.07052 18.88612 -0.002052 0.000433 -0.003253 ----------------------------------------------------------------------------------- total drift: 0.010038 -0.005318 0.007797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8345373837 eV energy without entropy= -504.8345373837 energy(sigma->0) = -504.83453738 d Force = 0.1278436E-02[ 0.969E-03, 0.159E-02] d Energy = 0.1269043E-02 0.939E-05 d Force =-0.1865099E+02[-0.186E+02,-0.187E+02] d Ewald =-0.1865099E+02 0.158E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001269 1 .order -0.001278 -0.001588 -0.000969 (g-gl).g = 0.731E-02 g.g = 0.772E-02 gl.gl = 0.662E-02 g(Force) = 0.772E-02 g(Stress)= 0.000E+00 ortho =-0.372E-03 gamma = 1.10425 trial = 0.21730 opt step = 0.55789 (harmonic = 0.55789) maximal distance =0.00958461 next E = -504.835306 (d E = -0.00204) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6250945E-02 (-0.3098808E+00) number of electron 320.0000006 magnetization augmentation part 24.2801856 magnetization free energy = -0.499463117975E+03 energy without entropy= -0.499463117975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6195857E-02 (-0.6517717E-02) number of electron 320.0000006 magnetization augmentation part 24.2815902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 1.0189 free energy = -0.499469313832E+03 energy without entropy= -0.499469313832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2324243E-03 (-0.1264103E-03) number of electron 320.0000006 magnetization augmentation part 24.2817478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 1.0130 1.9558 free energy = -0.499469081408E+03 energy without entropy= -0.499469081408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2181405E-05 (-0.8161722E-04) number of electron 320.0000006 magnetization augmentation part 24.2817340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 2.1875 1.0941 1.0941 free energy = -0.499469079226E+03 energy without entropy= -0.499469079226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1128263E-04 (-0.1890309E-04) number of electron 320.0000006 magnetization augmentation part 24.2814880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 2.4058 1.1195 1.1195 0.8176 free energy = -0.499469090509E+03 energy without entropy= -0.499469090509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1018163E-04 (-0.2134312E-05) number of electron 320.0000006 magnetization augmentation part 24.2816444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.4777 1.3715 1.1287 0.9831 0.9831 free energy = -0.499469100691E+03 energy without entropy= -0.499469100691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 440( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9753414E-05 (-0.3656760E-06) number of electron 320.0000006 magnetization augmentation part 24.2816444 magnetization free energy = -0.499469110444E+03 energy without entropy= -0.499469110444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6736 2 -41.6736 3 -44.6694 4 -44.6694 5-100.1273 6 -96.1547 7-100.1273 8 -96.1547 9 -79.8949 10 -75.8092 11 -79.8949 12 -75.8092 13 -80.2399 14 -75.4339 15 -80.2399 16 -75.4339 17 -79.4639 18 -76.2554 19 -79.4639 20 -76.2554 21 -79.8038 22 -76.0684 23 -79.8038 24 -76.0684 25 -78.5647 26 -77.1713 27 -78.5647 28 -77.1713 29 -78.5438 30 -76.7141 31 -78.5438 32 -76.7141 33 -77.5708 34 -77.3639 35 -77.5708 36 -77.3639 37 -80.8104 38 -80.7475 39 -80.8104 40 -80.7475 41 -80.7630 42 -80.6555 43 -80.7630 44 -80.6555 45 -81.5965 46 -79.9385 47 -81.5965 48 -79.9385 49 -42.5196 50 -39.3846 51 -42.5196 52 -39.3846 53 -42.3216 54 -40.6930 55 -42.3216 56 -40.6930 57 -42.3127 58 -39.9808 59 -42.3127 60 -39.9808 61 -42.1145 62 -39.8671 63 -42.1145 64 -39.8671 65 -41.4197 66 -39.7238 67 -41.4197 68 -39.7238 69 -40.0076 70 -41.0991 71 -40.0076 72 -41.0991 73 -43.7634 74 -44.2170 75 -43.7634 76 -44.2170 77 -44.1927 78 -44.1187 79 -44.1927 80 -44.1187 81 -44.1316 82 -44.1284 83 -44.1316 84 -44.1284 85 -43.5442 86 -44.1376 87 -43.5442 88 -44.1376 89 -45.3905 90 -43.3447 91 -45.3905 92 -43.3447 93 -45.4199 94 -43.2643 95 -45.4199 96 -43.2643 E-fermi : -1.7314 XC(G=0): -4.2228 alpha+bet : -3.1374 Fermi energy: -1.7314271803 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5827 2.00000 2 -28.5645 2.00000 3 -26.3012 2.00000 4 -26.2886 2.00000 5 -25.7635 2.00000 6 -25.6648 2.00000 7 -25.5720 2.00000 8 -25.4898 2.00000 9 -25.4805 2.00000 10 -25.2417 2.00000 11 -25.1281 2.00000 12 -25.0781 2.00000 13 -24.6658 2.00000 14 -24.6578 2.00000 15 -24.5727 2.00000 16 -24.5507 2.00000 17 -24.4371 2.00000 18 -24.4184 2.00000 19 -24.3818 2.00000 20 -24.3662 2.00000 21 -24.1973 2.00000 22 -24.0980 2.00000 23 -23.3515 2.00000 24 -23.3236 2.00000 25 -23.2425 2.00000 26 -23.2376 2.00000 27 -22.2061 2.00000 28 -22.2054 2.00000 29 -21.8861 2.00000 30 -21.8824 2.00000 31 -21.7138 2.00000 32 -21.6318 2.00000 33 -21.4010 2.00000 34 -21.2887 2.00000 35 -20.4967 2.00000 36 -20.4185 2.00000 37 -20.4128 2.00000 38 -20.3789 2.00000 39 -20.2210 2.00000 40 -20.1611 2.00000 41 -14.8803 2.00000 42 -14.4989 2.00000 43 -14.1302 2.00000 44 -14.1008 2.00000 45 -13.8973 2.00000 46 -13.7837 2.00000 47 -13.5247 2.00000 48 -13.1959 2.00000 49 -12.9887 2.00000 50 -12.8738 2.00000 51 -12.8724 2.00000 52 -12.8652 2.00000 53 -12.6555 2.00000 54 -12.6188 2.00000 55 -12.0701 2.00000 56 -11.8982 2.00000 57 -11.8476 2.00000 58 -11.7070 2.00000 59 -11.6605 2.00000 60 -11.3150 2.00000 61 -11.2761 2.00000 62 -11.2568 2.00000 63 -11.1157 2.00000 64 -10.9668 2.00000 65 -10.8676 2.00000 66 -10.8016 2.00000 67 -10.7664 2.00000 68 -10.7109 2.00000 69 -10.6103 2.00000 70 -10.5604 2.00000 71 -10.4209 2.00000 72 -10.3328 2.00000 73 -10.2333 2.00000 74 -10.1029 2.00000 75 -10.0631 2.00000 76 -10.0610 2.00000 77 -10.0447 2.00000 78 -9.8058 2.00000 79 -9.7854 2.00000 80 -9.7534 2.00000 81 -9.7200 2.00000 82 -9.6873 2.00000 83 -9.6393 2.00000 84 -9.5399 2.00000 85 -9.2075 2.00000 86 -8.9094 2.00000 87 -8.8196 2.00000 88 -8.6998 2.00000 89 -8.5620 2.00000 90 -8.5221 2.00000 91 -8.4904 2.00000 92 -8.3970 2.00000 93 -8.3850 2.00000 94 -8.3257 2.00000 95 -8.2857 2.00000 96 -8.2632 2.00000 97 -8.1634 2.00000 98 -8.1096 2.00000 99 -8.0251 2.00000 100 -8.0058 2.00000 101 -7.9754 2.00000 102 -7.9547 2.00000 103 -7.9519 2.00000 104 -7.9363 2.00000 105 -7.8774 2.00000 106 -7.8656 2.00000 107 -7.7967 2.00000 108 -7.7924 2.00000 109 -7.7630 2.00000 110 -7.5930 2.00000 111 -7.5775 2.00000 112 -7.5424 2.00000 113 -7.5334 2.00000 114 -7.3737 2.00000 115 -7.2506 2.00000 116 -7.0138 2.00000 117 -6.8936 2.00000 118 -6.8589 2.00000 119 -6.8477 2.00000 120 -6.8152 2.00000 121 -6.7491 2.00000 122 -6.7122 2.00000 123 -6.5926 2.00000 124 -6.5721 2.00000 125 -6.3975 2.00000 126 -6.3877 2.00000 127 -6.2962 2.00000 128 -6.2858 2.00000 129 -6.2341 2.00000 130 -6.1534 2.00000 131 -6.0881 2.00000 132 -6.0267 2.00000 133 -5.4426 2.00000 134 -5.4028 2.00000 135 -5.3827 2.00000 136 -5.2751 2.00000 137 -5.1307 2.00000 138 -5.0650 2.00000 139 -4.9410 2.00000 140 -4.8122 2.00000 141 -4.5882 2.00000 142 -4.5704 2.00000 143 -4.5249 2.00000 144 -4.3634 2.00000 145 -4.3564 2.00000 146 -4.2653 2.00000 147 -4.0225 2.00000 148 -4.0012 2.00000 149 -3.9229 2.00000 150 -3.9083 2.00000 151 -3.8156 2.00000 152 -3.7957 2.00000 153 -3.6196 2.00000 154 -3.5117 2.00000 155 -2.5623 2.00000 156 -2.5121 2.00000 157 -2.3552 2.00000 158 -2.2513 2.00000 159 -2.0670 2.00000 160 -2.0479 2.00000 161 -1.4310 0.00000 162 -0.1691 0.00000 163 0.0576 0.00000 164 0.4780 0.00000 165 1.0436 0.00000 166 1.2913 0.00000 167 1.6807 0.00000 168 1.8568 0.00000 169 1.9543 0.00000 170 1.9896 0.00000 171 2.0713 0.00000 172 2.3392 0.00000 173 2.4533 0.00000 174 2.4629 0.00000 175 2.6425 0.00000 176 2.7634 0.00000 177 2.8969 0.00000 178 2.9003 0.00000 179 2.9441 0.00000 180 2.9907 0.00000 181 3.0234 0.00000 182 3.1867 0.00000 183 3.2650 0.00000 184 3.3254 0.00000 185 3.4430 0.00000 186 3.4465 0.00000 187 3.5752 0.00000 188 3.6925 0.00000 189 3.7713 0.00000 190 3.7833 0.00000 191 3.8621 0.00000 192 3.9666 0.00000 193 4.1047 0.00000 194 4.1143 0.00000 195 4.1787 0.00000 196 4.2044 0.00000 197 4.2636 0.00000 198 4.4497 0.00000 199 4.4714 0.00000 200 4.5571 0.00000 201 4.7590 0.00000 202 5.0596 0.00000 203 5.0741 0.00000 204 5.0877 0.00000 205 5.1482 0.00000 206 5.1952 0.00000 207 5.1991 0.00000 208 5.2956 0.00000 209 5.3432 0.00000 210 5.3840 0.00000 211 5.4311 0.00000 212 5.4773 0.00000 213 5.5082 0.00000 214 5.5470 0.00000 215 5.6053 0.00000 216 5.6547 0.00000 217 5.7028 0.00000 218 5.7637 0.00000 219 5.7847 0.00000 220 5.8110 0.00000 221 5.8200 0.00000 222 5.9296 0.00000 223 5.9890 0.00000 224 6.0260 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5761 2.00000 2 -28.5670 2.00000 3 -26.2974 2.00000 4 -26.2911 2.00000 5 -25.7455 2.00000 6 -25.6990 2.00000 7 -25.5472 2.00000 8 -25.5083 2.00000 9 -25.4310 2.00000 10 -25.3129 2.00000 11 -25.1200 2.00000 12 -25.0959 2.00000 13 -24.7169 2.00000 14 -24.7053 2.00000 15 -24.5664 2.00000 16 -24.5554 2.00000 17 -24.4902 2.00000 18 -24.4751 2.00000 19 -24.2655 2.00000 20 -24.2342 2.00000 21 -24.1766 2.00000 22 -24.1012 2.00000 23 -23.3468 2.00000 24 -23.3330 2.00000 25 -23.2400 2.00000 26 -23.2378 2.00000 27 -22.2025 2.00000 28 -22.2017 2.00000 29 -21.9232 2.00000 30 -21.9213 2.00000 31 -21.6645 2.00000 32 -21.6236 2.00000 33 -21.3621 2.00000 34 -21.3091 2.00000 35 -20.4776 2.00000 36 -20.4324 2.00000 37 -20.4113 2.00000 38 -20.4005 2.00000 39 -20.2029 2.00000 40 -20.1727 2.00000 41 -14.8512 2.00000 42 -14.6789 2.00000 43 -14.1236 2.00000 44 -14.1076 2.00000 45 -13.9052 2.00000 46 -13.8341 2.00000 47 -13.3854 2.00000 48 -13.3010 2.00000 49 -13.1266 2.00000 50 -13.0917 2.00000 51 -12.8296 2.00000 52 -12.8071 2.00000 53 -12.6142 2.00000 54 -12.5534 2.00000 55 -12.0024 2.00000 56 -11.9762 2.00000 57 -11.6479 2.00000 58 -11.5632 2.00000 59 -11.5554 2.00000 60 -11.3154 2.00000 61 -11.2698 2.00000 62 -11.2521 2.00000 63 -11.0530 2.00000 64 -10.9594 2.00000 65 -10.8792 2.00000 66 -10.8623 2.00000 67 -10.7990 2.00000 68 -10.6828 2.00000 69 -10.5727 2.00000 70 -10.5266 2.00000 71 -10.3360 2.00000 72 -10.2843 2.00000 73 -10.1528 2.00000 74 -10.1261 2.00000 75 -10.1027 2.00000 76 -10.0616 2.00000 77 -10.0393 2.00000 78 -10.0068 2.00000 79 -9.7579 2.00000 80 -9.7389 2.00000 81 -9.7315 2.00000 82 -9.6434 2.00000 83 -9.5868 2.00000 84 -9.5003 2.00000 85 -9.1747 2.00000 86 -8.9508 2.00000 87 -8.8572 2.00000 88 -8.7376 2.00000 89 -8.6152 2.00000 90 -8.5775 2.00000 91 -8.3860 2.00000 92 -8.3858 2.00000 93 -8.3355 2.00000 94 -8.3345 2.00000 95 -8.2613 2.00000 96 -8.2408 2.00000 97 -8.1871 2.00000 98 -8.1414 2.00000 99 -8.0984 2.00000 100 -8.0655 2.00000 101 -8.0571 2.00000 102 -8.0168 2.00000 103 -7.9947 2.00000 104 -7.8912 2.00000 105 -7.8879 2.00000 106 -7.8295 2.00000 107 -7.8011 2.00000 108 -7.7356 2.00000 109 -7.6898 2.00000 110 -7.6200 2.00000 111 -7.5783 2.00000 112 -7.5748 2.00000 113 -7.5226 2.00000 114 -7.5222 2.00000 115 -7.1736 2.00000 116 -7.1067 2.00000 117 -6.8955 2.00000 118 -6.8886 2.00000 119 -6.8186 2.00000 120 -6.7656 2.00000 121 -6.7573 2.00000 122 -6.7320 2.00000 123 -6.5027 2.00000 124 -6.4960 2.00000 125 -6.4129 2.00000 126 -6.3917 2.00000 127 -6.3483 2.00000 128 -6.2617 2.00000 129 -6.2346 2.00000 130 -6.2333 2.00000 131 -6.1408 2.00000 132 -6.1206 2.00000 133 -5.4770 2.00000 134 -5.4503 2.00000 135 -5.3571 2.00000 136 -5.2819 2.00000 137 -5.0951 2.00000 138 -5.0607 2.00000 139 -4.9032 2.00000 140 -4.8543 2.00000 141 -4.5900 2.00000 142 -4.5812 2.00000 143 -4.4585 2.00000 144 -4.3962 2.00000 145 -4.3657 2.00000 146 -4.3322 2.00000 147 -4.0416 2.00000 148 -4.0354 2.00000 149 -3.8996 2.00000 150 -3.8743 2.00000 151 -3.8179 2.00000 152 -3.8173 2.00000 153 -3.5835 2.00000 154 -3.5290 2.00000 155 -2.5371 2.00000 156 -2.5136 2.00000 157 -2.3266 2.00000 158 -2.2751 2.00000 159 -2.0686 2.00000 160 -2.0595 2.00000 161 -1.0680 0.00000 162 -0.3371 0.00000 163 0.3932 0.00000 164 0.6147 0.00000 165 0.7507 0.00000 166 1.3035 0.00000 167 1.4684 0.00000 168 1.7128 0.00000 169 1.8870 0.00000 170 1.9524 0.00000 171 2.1884 0.00000 172 2.3504 0.00000 173 2.4635 0.00000 174 2.5160 0.00000 175 2.5901 0.00000 176 2.7032 0.00000 177 2.8746 0.00000 178 2.9012 0.00000 179 3.0297 0.00000 180 3.0741 0.00000 181 3.1091 0.00000 182 3.1628 0.00000 183 3.3313 0.00000 184 3.3610 0.00000 185 3.4338 0.00000 186 3.4810 0.00000 187 3.5266 0.00000 188 3.5424 0.00000 189 3.7769 0.00000 190 3.8767 0.00000 191 3.9764 0.00000 192 3.9859 0.00000 193 4.2417 0.00000 194 4.2661 0.00000 195 4.3409 0.00000 196 4.3725 0.00000 197 4.3761 0.00000 198 4.4841 0.00000 199 4.6164 0.00000 200 4.6442 0.00000 201 4.7501 0.00000 202 4.7792 0.00000 203 4.8820 0.00000 204 5.0093 0.00000 205 5.0475 0.00000 206 5.1075 0.00000 207 5.1191 0.00000 208 5.2440 0.00000 209 5.2555 0.00000 210 5.3344 0.00000 211 5.3979 0.00000 212 5.4045 0.00000 213 5.5711 0.00000 214 5.5767 0.00000 215 5.6633 0.00000 216 5.6885 0.00000 217 5.7356 0.00000 218 5.7587 0.00000 219 5.8045 0.00000 220 5.8247 0.00000 221 5.8628 0.00000 222 5.8825 0.00000 223 5.9976 0.00000 224 6.0399 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5737 2.00000 2 -28.5737 2.00000 3 -26.2947 2.00000 4 -26.2947 2.00000 5 -25.7099 2.00000 6 -25.7099 2.00000 7 -25.5907 2.00000 8 -25.5907 2.00000 9 -25.2747 2.00000 10 -25.2747 2.00000 11 -25.1396 2.00000 12 -25.1396 2.00000 13 -24.6602 2.00000 14 -24.6602 2.00000 15 -24.5618 2.00000 16 -24.5618 2.00000 17 -24.4271 2.00000 18 -24.4271 2.00000 19 -24.3745 2.00000 20 -24.3745 2.00000 21 -24.1437 2.00000 22 -24.1437 2.00000 23 -23.3381 2.00000 24 -23.3381 2.00000 25 -23.2400 2.00000 26 -23.2400 2.00000 27 -22.2058 2.00000 28 -22.2058 2.00000 29 -21.8853 2.00000 30 -21.8853 2.00000 31 -21.6715 2.00000 32 -21.6715 2.00000 33 -21.3488 2.00000 34 -21.3488 2.00000 35 -20.4545 2.00000 36 -20.4545 2.00000 37 -20.3933 2.00000 38 -20.3933 2.00000 39 -20.1927 2.00000 40 -20.1927 2.00000 41 -14.7391 2.00000 42 -14.7391 2.00000 43 -14.1121 2.00000 44 -14.1121 2.00000 45 -13.6730 2.00000 46 -13.6730 2.00000 47 -13.5005 2.00000 48 -13.5005 2.00000 49 -12.9473 2.00000 50 -12.9473 2.00000 51 -12.8403 2.00000 52 -12.8403 2.00000 53 -12.6825 2.00000 54 -12.6825 2.00000 55 -11.9439 2.00000 56 -11.9439 2.00000 57 -11.7226 2.00000 58 -11.7226 2.00000 59 -11.5297 2.00000 60 -11.5297 2.00000 61 -11.2773 2.00000 62 -11.2773 2.00000 63 -11.0129 2.00000 64 -11.0129 2.00000 65 -10.8518 2.00000 66 -10.8518 2.00000 67 -10.7945 2.00000 68 -10.7945 2.00000 69 -10.5756 2.00000 70 -10.5756 2.00000 71 -10.3707 2.00000 72 -10.3707 2.00000 73 -10.1399 2.00000 74 -10.1399 2.00000 75 -10.0810 2.00000 76 -10.0810 2.00000 77 -9.8803 2.00000 78 -9.8803 2.00000 79 -9.7856 2.00000 80 -9.7856 2.00000 81 -9.6886 2.00000 82 -9.6886 2.00000 83 -9.6229 2.00000 84 -9.6229 2.00000 85 -9.0418 2.00000 86 -9.0418 2.00000 87 -8.7327 2.00000 88 -8.7327 2.00000 89 -8.5406 2.00000 90 -8.5406 2.00000 91 -8.4840 2.00000 92 -8.4840 2.00000 93 -8.3380 2.00000 94 -8.3380 2.00000 95 -8.2377 2.00000 96 -8.2377 2.00000 97 -8.1733 2.00000 98 -8.1733 2.00000 99 -8.0527 2.00000 100 -8.0527 2.00000 101 -8.0108 2.00000 102 -8.0108 2.00000 103 -7.8903 2.00000 104 -7.8903 2.00000 105 -7.8140 2.00000 106 -7.8140 2.00000 107 -7.7719 2.00000 108 -7.7719 2.00000 109 -7.6712 2.00000 110 -7.6712 2.00000 111 -7.5598 2.00000 112 -7.5598 2.00000 113 -7.5163 2.00000 114 -7.5163 2.00000 115 -7.1744 2.00000 116 -7.1744 2.00000 117 -6.9257 2.00000 118 -6.9257 2.00000 119 -6.8042 2.00000 120 -6.8042 2.00000 121 -6.7419 2.00000 122 -6.7419 2.00000 123 -6.5097 2.00000 124 -6.5097 2.00000 125 -6.3674 2.00000 126 -6.3674 2.00000 127 -6.2698 2.00000 128 -6.2698 2.00000 129 -6.2459 2.00000 130 -6.2459 2.00000 131 -6.0635 2.00000 132 -6.0635 2.00000 133 -5.4001 2.00000 134 -5.4001 2.00000 135 -5.3300 2.00000 136 -5.3300 2.00000 137 -5.1061 2.00000 138 -5.1061 2.00000 139 -4.8671 2.00000 140 -4.8671 2.00000 141 -4.5655 2.00000 142 -4.5655 2.00000 143 -4.4160 2.00000 144 -4.4160 2.00000 145 -4.3642 2.00000 146 -4.3642 2.00000 147 -4.0290 2.00000 148 -4.0290 2.00000 149 -3.8811 2.00000 150 -3.8811 2.00000 151 -3.8374 2.00000 152 -3.8374 2.00000 153 -3.5601 2.00000 154 -3.5601 2.00000 155 -2.5300 2.00000 156 -2.5300 2.00000 157 -2.3028 2.00000 158 -2.3028 2.00000 159 -2.0623 2.00000 160 -2.0623 2.00000 161 -0.9865 0.00000 162 -0.9865 0.00000 163 0.4496 0.00000 164 0.4496 0.00000 165 1.3028 0.00000 166 1.3028 0.00000 167 1.6095 0.00000 168 1.6095 0.00000 169 2.0035 0.00000 170 2.0035 0.00000 171 2.2226 0.00000 172 2.2226 0.00000 173 2.5342 0.00000 174 2.5342 0.00000 175 2.6642 0.00000 176 2.6642 0.00000 177 2.8833 0.00000 178 2.8833 0.00000 179 2.9730 0.00000 180 2.9730 0.00000 181 3.0941 0.00000 182 3.0941 0.00000 183 3.2169 0.00000 184 3.2169 0.00000 185 3.4827 0.00000 186 3.4827 0.00000 187 3.5660 0.00000 188 3.5660 0.00000 189 3.6932 0.00000 190 3.6932 0.00000 191 3.8909 0.00000 192 3.8909 0.00000 193 4.2765 0.00000 194 4.2765 0.00000 195 4.3669 0.00000 196 4.3669 0.00000 197 4.4760 0.00000 198 4.4760 0.00000 199 4.6102 0.00000 200 4.6102 0.00000 201 4.8394 0.00000 202 4.8394 0.00000 203 4.9159 0.00000 204 4.9159 0.00000 205 5.0089 0.00000 206 5.0089 0.00000 207 5.2307 0.00000 208 5.2307 0.00000 209 5.2912 0.00000 210 5.2912 0.00000 211 5.4537 0.00000 212 5.4537 0.00000 213 5.5068 0.00000 214 5.5068 0.00000 215 5.5986 0.00000 216 5.5986 0.00000 217 5.7535 0.00000 218 5.7535 0.00000 219 5.8916 0.00000 220 5.8916 0.00000 221 5.9370 0.00000 222 5.9370 0.00000 223 6.0436 0.00000 224 6.0436 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5715 2.00000 2 -28.5715 2.00000 3 -26.2951 2.00000 4 -26.2929 2.00000 5 -25.7038 2.00000 6 -25.6900 2.00000 7 -25.6170 2.00000 8 -25.6051 2.00000 9 -25.2629 2.00000 10 -25.2580 2.00000 11 -25.1637 2.00000 12 -25.1541 2.00000 13 -24.7238 2.00000 14 -24.7172 2.00000 15 -24.5618 2.00000 16 -24.5600 2.00000 17 -24.4880 2.00000 18 -24.4715 2.00000 19 -24.2519 2.00000 20 -24.2516 2.00000 21 -24.1345 2.00000 22 -24.1317 2.00000 23 -23.3460 2.00000 24 -23.3331 2.00000 25 -23.2395 2.00000 26 -23.2393 2.00000 27 -22.2030 2.00000 28 -22.2014 2.00000 29 -21.9304 2.00000 30 -21.9194 2.00000 31 -21.6562 2.00000 32 -21.6189 2.00000 33 -21.3646 2.00000 34 -21.3138 2.00000 35 -20.4788 2.00000 36 -20.4385 2.00000 37 -20.4068 2.00000 38 -20.3984 2.00000 39 -20.2084 2.00000 40 -20.1666 2.00000 41 -14.7911 2.00000 42 -14.7752 2.00000 43 -14.1182 2.00000 44 -14.1069 2.00000 45 -13.7816 2.00000 46 -13.7769 2.00000 47 -13.4464 2.00000 48 -13.4286 2.00000 49 -13.1293 2.00000 50 -13.0949 2.00000 51 -12.8450 2.00000 52 -12.8148 2.00000 53 -12.5930 2.00000 54 -12.5797 2.00000 55 -11.9047 2.00000 56 -11.8208 2.00000 57 -11.7330 2.00000 58 -11.7056 2.00000 59 -11.4964 2.00000 60 -11.3452 2.00000 61 -11.3173 2.00000 62 -11.1768 2.00000 63 -11.0368 2.00000 64 -10.9758 2.00000 65 -10.8977 2.00000 66 -10.8581 2.00000 67 -10.8205 2.00000 68 -10.7064 2.00000 69 -10.6250 2.00000 70 -10.4344 2.00000 71 -10.3250 2.00000 72 -10.2487 2.00000 73 -10.1437 2.00000 74 -10.1372 2.00000 75 -10.0897 2.00000 76 -10.0473 2.00000 77 -10.0412 2.00000 78 -10.0030 2.00000 79 -9.7442 2.00000 80 -9.7363 2.00000 81 -9.6887 2.00000 82 -9.6880 2.00000 83 -9.5913 2.00000 84 -9.5716 2.00000 85 -9.1252 2.00000 86 -9.0817 2.00000 87 -8.7800 2.00000 88 -8.7773 2.00000 89 -8.6589 2.00000 90 -8.5908 2.00000 91 -8.3939 2.00000 92 -8.3622 2.00000 93 -8.3355 2.00000 94 -8.3143 2.00000 95 -8.2607 2.00000 96 -8.2251 2.00000 97 -8.1845 2.00000 98 -8.1672 2.00000 99 -8.1411 2.00000 100 -8.1045 2.00000 101 -8.0307 2.00000 102 -8.0142 2.00000 103 -7.9184 2.00000 104 -7.8921 2.00000 105 -7.8156 2.00000 106 -7.8122 2.00000 107 -7.7225 2.00000 108 -7.7016 2.00000 109 -7.6971 2.00000 110 -7.6361 2.00000 111 -7.6192 2.00000 112 -7.5584 2.00000 113 -7.5286 2.00000 114 -7.4815 2.00000 115 -7.2686 2.00000 116 -7.1074 2.00000 117 -7.0379 2.00000 118 -6.8394 2.00000 119 -6.8163 2.00000 120 -6.7697 2.00000 121 -6.7562 2.00000 122 -6.7175 2.00000 123 -6.5323 2.00000 124 -6.4341 2.00000 125 -6.4258 2.00000 126 -6.3604 2.00000 127 -6.3587 2.00000 128 -6.2894 2.00000 129 -6.2430 2.00000 130 -6.2340 2.00000 131 -6.1296 2.00000 132 -6.1224 2.00000 133 -5.5053 2.00000 134 -5.4163 2.00000 135 -5.3438 2.00000 136 -5.2670 2.00000 137 -5.0867 2.00000 138 -5.0614 2.00000 139 -4.9203 2.00000 140 -4.8712 2.00000 141 -4.6058 2.00000 142 -4.5223 2.00000 143 -4.4897 2.00000 144 -4.4228 2.00000 145 -4.3417 2.00000 146 -4.3367 2.00000 147 -4.0322 2.00000 148 -4.0302 2.00000 149 -3.9250 2.00000 150 -3.8582 2.00000 151 -3.8280 2.00000 152 -3.8275 2.00000 153 -3.5667 2.00000 154 -3.5309 2.00000 155 -2.5439 2.00000 156 -2.5131 2.00000 157 -2.3409 2.00000 158 -2.2573 2.00000 159 -2.0743 2.00000 160 -2.0494 2.00000 161 -0.7400 0.00000 162 -0.6888 0.00000 163 0.3262 0.00000 164 0.3523 0.00000 165 1.0636 0.00000 166 1.0754 0.00000 167 1.5661 0.00000 168 1.7473 0.00000 169 2.0639 0.00000 170 2.1146 0.00000 171 2.2629 0.00000 172 2.3679 0.00000 173 2.4204 0.00000 174 2.5563 0.00000 175 2.7120 0.00000 176 2.7442 0.00000 177 2.8095 0.00000 178 2.9155 0.00000 179 3.0635 0.00000 180 3.1092 0.00000 181 3.1235 0.00000 182 3.1634 0.00000 183 3.2755 0.00000 184 3.3206 0.00000 185 3.3669 0.00000 186 3.4774 0.00000 187 3.5309 0.00000 188 3.5721 0.00000 189 3.6600 0.00000 190 3.7014 0.00000 191 3.9448 0.00000 192 3.9712 0.00000 193 4.1517 0.00000 194 4.1606 0.00000 195 4.2974 0.00000 196 4.4082 0.00000 197 4.5243 0.00000 198 4.5321 0.00000 199 4.6548 0.00000 200 4.6783 0.00000 201 4.7836 0.00000 202 4.8144 0.00000 203 4.8614 0.00000 204 4.9348 0.00000 205 4.9390 0.00000 206 4.9871 0.00000 207 5.0992 0.00000 208 5.1729 0.00000 209 5.1847 0.00000 210 5.3288 0.00000 211 5.4328 0.00000 212 5.4647 0.00000 213 5.5535 0.00000 214 5.5798 0.00000 215 5.6111 0.00000 216 5.6286 0.00000 217 5.6523 0.00000 218 5.7167 0.00000 219 5.7743 0.00000 220 5.8307 0.00000 221 5.8520 0.00000 222 5.9074 0.00000 223 5.9187 0.00000 224 5.9564 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.001 0.002 -0.001 -0.002 0.006 -0.004 9.687 30.979 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.908 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.346 0.002 -0.001 -0.007 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.002 -0.006 10.345 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.346 0.002 -0.001 14.570 0.003 -0.004 -0.015 -0.001 0.002 10.344 -0.002 0.003 14.566 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.025 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.016 -0.006 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.018 0.001 -0.003 0.016 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288838 Edisp (eV): -5.36613 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79946.08910 80385.95707-86922.57520 -373.40566 357.30742 337.88785 Hartree 84718.23343 85053.84622-79126.64643 -205.97654 169.85693 204.03468 E(xc) -1470.81705 -1470.13923 -1473.62878 -0.84735 0.99780 0.91284 Local ************************161684.77969 550.08122 -488.30982 -516.05603 n-local -843.08204 -834.58831 -857.18262 -2.26327 0.29426 0.83323 augment 207.53309 208.28915 219.85507 1.87237 -2.55950 -1.55103 Kinetic 6076.37830 6072.92778 6265.48829 30.79010 -37.37875 -26.44267 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82687 -6.68928 -5.93999 0.12494 -0.08369 -0.01829 ------------------------------------------------------------------------------------- Total 3.73868 0.44024 -3.11132 0.37582 0.12465 -0.39942 in kB 3.22724 0.38001 -2.68570 0.32441 0.10760 -0.34478 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.435E+01 0.315E+00 0.147E+03 -.353E+01 0.142E-01 -.148E+03 -.890E+00 -.341E+00 0.140E+01 -.301E-04 -.855E-04 -.331E-03 0.435E+01 0.315E+00 0.147E+03 -.353E+01 0.142E-01 -.148E+03 -.890E+00 -.341E+00 0.140E+01 -.301E-04 -.855E-04 -.331E-03 -.209E+01 0.113E+01 -.284E+03 0.191E+01 -.176E+01 0.283E+03 0.196E+00 0.635E+00 0.110E+01 -.156E-03 0.495E-05 -.169E-02 -.209E+01 0.113E+01 -.284E+03 0.191E+01 -.176E+01 0.283E+03 0.196E+00 0.635E+00 0.110E+01 -.156E-03 0.495E-05 -.169E-02 -.667E+01 -.506E+01 -.293E+03 0.556E+01 0.662E+01 0.287E+03 0.106E+01 -.156E+01 0.588E+01 0.186E-04 -.230E-04 -.888E-04 0.210E+01 0.455E+01 0.996E+03 -.324E+01 -.742E+01 -.100E+04 0.112E+01 0.277E+01 0.558E+01 -.985E-03 0.389E-03 -.161E-04 -.667E+01 -.506E+01 -.293E+03 0.556E+01 0.662E+01 0.287E+03 0.106E+01 -.156E+01 0.588E+01 0.186E-04 -.230E-04 -.888E-04 0.210E+01 0.455E+01 0.996E+03 -.324E+01 -.742E+01 -.100E+04 0.112E+01 0.277E+01 0.558E+01 -.985E-03 0.389E-03 -.161E-04 -.188E+03 0.115E+03 -.195E+03 0.223E+03 -.137E+03 0.186E+03 -.358E+02 0.223E+02 0.904E+01 -.198E-03 -.265E-03 0.359E-03 0.209E+03 -.138E+03 0.116E+04 -.243E+03 0.163E+03 -.118E+04 0.333E+02 -.248E+02 0.212E+02 0.177E-03 -.351E-03 0.109E-03 -.188E+03 0.115E+03 -.195E+03 0.223E+03 -.137E+03 0.186E+03 -.358E+02 0.223E+02 0.904E+01 -.198E-03 -.265E-03 0.359E-03 0.209E+03 -.138E+03 0.116E+04 -.243E+03 0.163E+03 -.118E+04 0.333E+02 -.248E+02 0.212E+02 0.177E-03 -.351E-03 0.109E-03 -.586E+01 -.844E+02 -.873E+03 0.667E+01 0.946E+02 0.904E+03 -.784E+00 -.102E+02 -.306E+02 -.191E-03 -.193E-03 -.246E-02 -.216E+02 0.237E+03 0.125E+04 0.258E+02 -.279E+03 -.128E+04 -.419E+01 0.425E+02 0.317E+02 0.140E-02 -.131E-02 0.225E-02 -.586E+01 -.844E+02 -.873E+03 0.667E+01 0.946E+02 0.904E+03 -.784E+00 -.102E+02 -.306E+02 -.191E-03 -.193E-03 -.246E-02 -.216E+02 0.237E+03 0.125E+04 0.258E+02 -.279E+03 -.128E+04 -.419E+01 0.425E+02 0.317E+02 0.140E-02 -.131E-02 0.225E-02 -.434E+01 -.208E+03 0.215E+02 0.476E+01 0.249E+03 -.512E+02 -.403E+00 -.415E+02 0.298E+02 0.364E-03 0.144E-03 0.408E-03 0.655E+02 0.992E+02 0.474E+03 -.714E+02 -.113E+03 -.444E+03 0.592E+01 0.135E+02 -.300E+02 0.460E-04 0.501E-03 -.910E-03 -.434E+01 -.208E+03 0.215E+02 0.476E+01 0.249E+03 -.512E+02 -.403E+00 -.415E+02 0.298E+02 0.364E-03 0.144E-03 0.408E-03 0.655E+02 0.992E+02 0.474E+03 -.714E+02 -.113E+03 -.444E+03 0.592E+01 0.135E+02 -.300E+02 0.460E-04 0.501E-03 -.910E-03 0.176E+03 0.140E+03 -.216E+03 -.210E+03 -.166E+03 0.206E+03 0.346E+02 0.261E+02 0.993E+01 -.364E-03 -.446E-03 -.464E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.205E+02 0.719E+01 -.237E-03 -.229E-03 0.537E-03 0.176E+03 0.140E+03 -.216E+03 -.210E+03 -.166E+03 0.206E+03 0.346E+02 0.261E+02 0.993E+01 -.364E-03 -.446E-03 -.464E-03 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.205E+02 0.719E+01 -.237E-03 -.229E-03 0.537E-03 -.871E+01 -.167E+02 0.198E+03 -.487E+01 0.988E+01 -.234E+03 0.136E+02 0.688E+01 0.352E+02 0.125E-02 -.906E-04 0.216E-03 0.219E+02 0.253E+02 0.609E+03 -.132E+02 -.362E+02 -.581E+03 -.880E+01 0.108E+02 -.277E+02 0.155E-02 -.109E-02 -.855E-03 -.871E+01 -.167E+02 0.198E+03 -.487E+01 0.988E+01 -.234E+03 0.136E+02 0.688E+01 0.352E+02 0.125E-02 -.906E-04 0.216E-03 0.219E+02 0.253E+02 0.609E+03 -.132E+02 -.362E+02 -.581E+03 -.880E+01 0.108E+02 -.277E+02 0.155E-02 -.109E-02 -.855E-03 -.326E+02 0.440E+02 0.970E+02 0.666E+02 -.581E+02 -.762E+02 -.340E+02 0.141E+02 -.208E+02 -.242E-03 -.105E-02 -.542E-03 0.482E+02 -.545E+02 0.759E+03 -.731E+02 0.636E+02 -.751E+03 0.249E+02 -.908E+01 -.878E+01 0.958E-03 0.754E-03 -.447E-03 -.326E+02 0.440E+02 0.970E+02 0.666E+02 -.581E+02 -.762E+02 -.340E+02 0.141E+02 -.208E+02 -.242E-03 -.105E-02 -.542E-03 0.482E+02 -.545E+02 0.759E+03 -.731E+02 0.636E+02 -.751E+03 0.249E+02 -.908E+01 -.878E+01 0.958E-03 0.754E-03 -.447E-03 0.534E+02 -.298E+02 0.179E+03 -.752E+02 0.405E+02 -.150E+03 0.218E+02 -.108E+02 -.291E+02 0.975E-03 0.460E-03 -.192E-03 -.541E+02 -.129E+02 0.508E+03 0.396E+02 -.457E-01 -.482E+03 0.145E+02 0.129E+02 -.267E+02 0.182E-02 0.329E-03 -.400E-03 0.534E+02 -.298E+02 0.179E+03 -.752E+02 0.405E+02 -.150E+03 0.218E+02 -.108E+02 -.291E+02 0.975E-03 0.460E-03 -.192E-03 -.541E+02 -.129E+02 0.508E+03 0.396E+02 -.457E-01 -.482E+03 0.145E+02 0.129E+02 -.267E+02 0.182E-02 0.329E-03 -.400E-03 -.252E+00 -.493E+01 -.775E+03 -.174E+02 0.680E+01 0.804E+03 0.176E+02 -.180E+01 -.280E+02 -.590E-03 0.895E-04 -.255E-02 0.383E+02 0.709E+00 -.109E+04 -.581E+02 0.153E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.672E-03 -.128E-02 -.738E-02 -.252E+00 -.493E+01 -.775E+03 -.174E+02 0.680E+01 0.804E+03 0.176E+02 -.180E+01 -.280E+02 -.590E-03 0.895E-04 -.255E-02 0.383E+02 0.709E+00 -.109E+04 -.581E+02 0.153E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.672E-03 -.128E-02 -.738E-02 0.115E+01 -.131E+01 -.770E+03 0.160E+02 0.396E+01 0.797E+03 -.172E+02 -.259E+01 -.268E+02 -.145E-02 -.619E-03 -.345E-02 -.346E+02 0.106E+02 -.109E+04 0.561E+02 0.737E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.139E-02 0.140E-02 -.521E-02 0.115E+01 -.131E+01 -.770E+03 0.160E+02 0.396E+01 0.797E+03 -.172E+02 -.259E+01 -.268E+02 -.145E-02 -.619E-03 -.345E-02 -.346E+02 0.106E+02 -.109E+04 0.561E+02 0.737E+01 0.111E+04 -.215E+02 -.179E+02 -.267E+02 -.139E-02 0.140E-02 -.521E-02 -.449E+02 -.153E+02 -.112E+04 0.791E+02 0.990E+01 0.109E+04 -.343E+02 0.541E+01 0.243E+02 -.448E-02 0.256E-02 -.923E-02 0.471E+01 -.678E+01 -.401E+03 -.329E+01 0.212E+02 0.426E+03 -.143E+01 -.144E+02 -.254E+02 -.561E-03 0.637E-04 -.609E-03 -.449E+02 -.153E+02 -.112E+04 0.791E+02 0.990E+01 0.109E+04 -.343E+02 0.541E+01 0.243E+02 -.448E-02 0.256E-02 -.923E-02 0.471E+01 -.678E+01 -.401E+03 -.329E+01 0.212E+02 0.426E+03 -.143E+01 -.144E+02 -.254E+02 -.561E-03 0.637E-04 -.609E-03 0.116E+02 -.542E+02 -.232E+02 -.136E+02 0.606E+02 0.281E+02 0.204E+01 -.642E+01 -.490E+01 0.526E-04 0.341E-05 0.246E-04 0.221E+01 0.120E+02 0.173E+03 -.468E+00 -.148E+02 -.177E+03 -.175E+01 0.283E+01 0.421E+01 0.464E-04 -.896E-04 -.845E-04 0.116E+02 -.542E+02 -.232E+02 -.136E+02 0.606E+02 0.281E+02 0.204E+01 -.642E+01 -.490E+01 0.526E-04 0.341E-05 0.246E-04 0.221E+01 0.120E+02 0.173E+03 -.468E+00 -.148E+02 -.177E+03 -.175E+01 0.283E+01 0.421E+01 0.464E-04 -.896E-04 -.845E-04 -.490E+02 0.278E+02 -.584E+01 0.551E+02 -.320E+02 0.937E+01 -.613E+01 0.426E+01 -.348E+01 0.121E-04 0.637E-04 -.365E-04 0.421E+02 -.242E+02 0.146E+03 -.474E+02 0.292E+02 -.149E+03 0.540E+01 -.501E+01 0.290E+01 0.334E-04 -.762E-04 -.582E-04 -.490E+02 0.278E+02 -.584E+01 0.551E+02 -.320E+02 0.937E+01 -.613E+01 0.426E+01 -.348E+01 0.121E-04 0.637E-04 -.365E-04 0.421E+02 -.242E+02 0.146E+03 -.474E+02 0.292E+02 -.149E+03 0.540E+01 -.501E+01 0.290E+01 0.334E-04 -.762E-04 -.582E-04 0.567E+02 0.456E+02 0.681E+02 -.625E+02 -.500E+02 -.719E+02 0.586E+01 0.439E+01 0.384E+01 0.361E-04 -.357E-04 -.736E-04 -.363E+02 -.232E+02 0.113E+03 0.426E+02 0.270E+02 -.112E+03 -.627E+01 -.380E+01 -.615E+00 -.714E-04 0.128E-04 -.163E-03 0.567E+02 0.456E+02 0.681E+02 -.625E+02 -.500E+02 -.719E+02 0.586E+01 0.439E+01 0.384E+01 0.361E-04 -.357E-04 -.736E-04 -.363E+02 -.232E+02 0.113E+03 0.426E+02 0.270E+02 -.112E+03 -.627E+01 -.380E+01 -.615E+00 -.714E-04 0.128E-04 -.163E-03 0.246E+02 -.610E+02 0.174E+02 -.273E+02 0.686E+02 -.174E+02 0.268E+01 -.762E+01 0.446E-01 -.364E-04 -.604E-04 0.279E-04 -.112E+02 0.253E+02 0.191E+03 0.121E+02 -.310E+02 -.196E+03 -.854E+00 0.575E+01 0.455E+01 -.608E-04 0.949E-04 -.497E-04 0.246E+02 -.610E+02 0.174E+02 -.273E+02 0.686E+02 -.174E+02 0.268E+01 -.762E+01 0.446E-01 -.364E-04 -.604E-04 0.279E-04 -.112E+02 0.253E+02 0.191E+03 0.121E+02 -.310E+02 -.196E+03 -.854E+00 0.575E+01 0.455E+01 -.608E-04 0.949E-04 -.497E-04 -.700E+02 -.152E+02 0.689E+02 0.774E+02 0.160E+02 -.715E+02 -.750E+01 -.787E+00 0.256E+01 0.228E-04 0.639E-04 -.150E-03 -.483E+00 -.354E+01 0.159E+03 -.265E+01 0.409E+01 -.163E+03 0.315E+01 -.556E+00 0.454E+01 -.248E-04 0.206E-04 -.201E-03 -.700E+02 -.152E+02 0.689E+02 0.774E+02 0.160E+02 -.715E+02 -.750E+01 -.787E+00 0.256E+01 0.228E-04 0.639E-04 -.150E-03 -.483E+00 -.354E+01 0.159E+03 -.265E+01 0.409E+01 -.163E+03 0.315E+01 -.556E+00 0.454E+01 -.248E-04 0.206E-04 -.201E-03 0.281E+02 0.262E+02 0.808E+02 -.301E+02 -.300E+02 -.844E+02 0.205E+01 0.379E+01 0.366E+01 -.967E-04 -.586E-04 -.270E-03 -.607E+02 -.334E+02 0.114E+03 0.676E+02 0.372E+02 -.116E+03 -.691E+01 -.376E+01 0.170E+01 0.156E-03 0.728E-04 -.180E-03 0.281E+02 0.262E+02 0.808E+02 -.301E+02 -.300E+02 -.844E+02 0.205E+01 0.379E+01 0.366E+01 -.967E-04 -.586E-04 -.270E-03 -.607E+02 -.334E+02 0.114E+03 0.676E+02 0.372E+02 -.116E+03 -.691E+01 -.376E+01 0.170E+01 0.156E-03 0.728E-04 -.180E-03 0.222E+01 -.203E+02 -.443E+02 -.333E+01 0.245E+02 0.387E+02 0.113E+01 -.423E+01 0.557E+01 -.469E-04 0.511E-04 -.258E-03 0.189E+02 0.613E+02 -.144E+03 -.194E+02 -.683E+02 0.142E+03 0.508E+00 0.708E+01 0.277E+01 0.483E-04 -.942E-04 -.945E-03 0.222E+01 -.203E+02 -.443E+02 -.333E+01 0.245E+02 0.387E+02 0.113E+01 -.423E+01 0.557E+01 -.469E-04 0.511E-04 -.258E-03 0.189E+02 0.613E+02 -.144E+03 -.194E+02 -.683E+02 0.142E+03 0.508E+00 0.708E+01 0.277E+01 0.483E-04 -.942E-04 -.945E-03 -.492E+02 0.144E+02 -.107E+03 0.554E+02 -.184E+02 0.105E+03 -.619E+01 0.403E+01 0.144E+01 0.836E-04 -.287E-04 -.469E-03 -.486E+02 -.200E+02 -.148E+03 0.548E+02 0.224E+02 0.145E+03 -.621E+01 -.243E+01 0.318E+01 0.129E-03 -.606E-04 -.971E-03 -.492E+02 0.144E+02 -.107E+03 0.554E+02 -.184E+02 0.105E+03 -.619E+01 0.403E+01 0.144E+01 0.836E-04 -.287E-04 -.469E-03 -.486E+02 -.200E+02 -.148E+03 0.548E+02 0.224E+02 0.145E+03 -.621E+01 -.243E+01 0.318E+01 0.129E-03 -.606E-04 -.971E-03 0.480E+02 0.152E+02 -.105E+03 -.541E+02 -.192E+02 0.104E+03 0.608E+01 0.404E+01 0.142E+01 0.793E-04 0.431E-04 -.405E-03 0.512E+02 -.174E+02 -.148E+03 -.576E+02 0.197E+02 0.144E+03 0.643E+01 -.229E+01 0.323E+01 -.386E-04 0.781E-04 -.845E-03 0.480E+02 0.152E+02 -.105E+03 -.541E+02 -.192E+02 0.104E+03 0.608E+01 0.404E+01 0.142E+01 0.793E-04 0.431E-04 -.405E-03 0.512E+02 -.174E+02 -.148E+03 -.576E+02 0.197E+02 0.144E+03 0.643E+01 -.229E+01 0.323E+01 -.386E-04 0.781E-04 -.845E-03 -.288E+01 -.148E+02 -.439E+02 0.401E+01 0.186E+02 0.385E+02 -.114E+01 -.384E+01 0.538E+01 -.417E-04 -.451E-04 -.220E-03 -.137E+02 0.666E+02 -.156E+03 0.139E+02 -.742E+02 0.154E+03 -.149E+00 0.751E+01 0.200E+01 -.602E-04 0.356E-04 -.986E-03 -.288E+01 -.148E+02 -.439E+02 0.401E+01 0.186E+02 0.385E+02 -.114E+01 -.384E+01 0.538E+01 -.417E-04 -.451E-04 -.220E-03 -.137E+02 0.666E+02 -.156E+03 0.139E+02 -.742E+02 0.154E+03 -.149E+00 0.751E+01 0.200E+01 -.602E-04 0.356E-04 -.986E-03 0.437E+02 -.683E+02 -.194E+03 -.483E+02 0.753E+02 0.194E+03 0.460E+01 -.698E+01 -.211E+00 -.900E-04 -.111E-03 -.146E-02 0.393E+02 0.106E+02 -.319E+01 -.459E+02 -.121E+02 -.975E+00 0.667E+01 0.151E+01 0.413E+01 -.103E-04 0.172E-04 -.137E-05 0.437E+02 -.683E+02 -.194E+03 -.483E+02 0.753E+02 0.194E+03 0.460E+01 -.698E+01 -.211E+00 -.900E-04 -.111E-03 -.146E-02 0.393E+02 0.106E+02 -.319E+01 -.459E+02 -.121E+02 -.975E+00 0.667E+01 0.151E+01 0.413E+01 -.103E-04 0.172E-04 -.137E-05 0.229E+02 0.473E+02 -.248E+03 -.252E+02 -.524E+02 0.255E+03 0.233E+01 0.512E+01 -.629E+01 -.155E-03 -.185E-04 -.136E-02 -.331E+02 0.205E+02 -.603E+01 0.394E+02 -.231E+02 0.205E+01 -.631E+01 0.256E+01 0.395E+01 -.479E-05 -.545E-04 0.562E-05 0.229E+02 0.473E+02 -.248E+03 -.252E+02 -.524E+02 0.255E+03 0.233E+01 0.512E+01 -.629E+01 -.155E-03 -.185E-04 -.136E-02 -.331E+02 0.205E+02 -.603E+01 0.394E+02 -.231E+02 0.205E+01 -.631E+01 0.256E+01 0.395E+01 -.479E-05 -.545E-04 0.562E-05 ----------------------------------------------------------------------------------------------- 0.107E+02 0.171E+02 0.165E+03 0.249E-12 -.735E-12 0.469E-11 -.107E+02 -.171E+02 -.165E+03 -.605E-02 -.104E-02 -.842E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10769 -0.17242 15.16043 -0.052036 -0.003430 0.021817 3.49754 4.77788 15.16043 -0.052036 -0.003430 0.021817 6.85828 9.14876 21.21980 0.000305 0.009787 0.006431 3.25304 4.19846 21.21980 0.000305 0.009787 0.006431 3.19773 8.19123 19.00242 -0.034141 -0.001772 -0.042267 3.96350 1.48258 12.69583 -0.015876 -0.090866 -0.087968 6.80296 3.24093 19.00242 -0.034141 -0.001772 -0.042267 0.35826 6.43287 12.69583 -0.015876 -0.090866 -0.087968 0.83108 2.43540 18.81358 0.010610 0.017634 0.015378 6.47238 7.34531 12.30647 0.004414 0.001315 0.012898 4.43631 7.38570 18.81358 0.010610 0.017634 0.015378 2.86714 2.39501 12.30647 0.004414 0.001315 0.012898 3.23256 8.70882 20.48737 0.029249 0.014060 -0.001440 4.08680 0.29524 11.87953 0.010805 0.059253 0.084676 6.83780 3.75852 20.48737 0.029249 0.014060 -0.001440 0.48156 5.24553 11.87953 0.010805 0.059253 0.084676 3.13106 9.36275 18.15777 0.034228 -0.017659 0.039402 3.67618 1.00858 14.16700 0.000895 0.018007 0.021450 6.73629 4.41245 18.15777 0.034228 -0.017659 0.039402 0.07094 5.95888 14.16700 0.000895 0.018007 0.021450 2.02196 7.29963 18.87999 -0.026862 -0.030139 0.003783 5.25389 2.26753 12.77700 0.010374 -0.002376 0.006982 5.62720 2.34934 18.87999 -0.026862 -0.030139 0.003783 1.64865 7.21782 12.77700 0.010374 -0.002376 0.006982 1.20605 0.63028 16.58505 -0.024375 0.028149 -0.007684 5.55151 8.72767 14.20076 -0.006593 -0.012927 -0.069585 4.81129 5.58057 16.58505 -0.024375 0.028149 -0.007684 1.94627 3.77737 14.20076 -0.006593 -0.012927 -0.069585 1.91464 5.04219 16.64234 -0.043932 -0.030545 -0.032479 4.96830 4.64492 13.85401 -0.008418 -0.013021 -0.005968 5.51987 0.09190 16.64234 -0.043932 -0.030545 -0.032479 1.36307 9.59521 13.85401 -0.008418 -0.013021 -0.005968 0.63140 7.74395 15.91112 0.006539 -0.004280 -0.036436 6.79249 1.87222 14.73677 -0.009974 0.029497 -0.056579 4.23664 2.79366 15.91112 0.006539 -0.004280 -0.036436 3.18725 6.82252 14.73677 -0.009974 0.029497 -0.056579 1.19630 0.58673 20.68383 -0.014667 0.054669 -0.009861 1.14866 7.85277 21.96344 -0.003083 -0.023344 -0.006066 4.80153 5.53703 20.68383 -0.014667 0.054669 -0.009861 4.75389 2.90247 21.96344 -0.003083 -0.023344 -0.006066 1.67153 5.49790 20.68884 -0.008076 0.052031 -0.047632 1.75127 2.94246 21.98677 -0.027102 -0.008897 -0.020606 5.27677 0.54760 20.68884 -0.008076 0.052031 -0.047632 5.35650 7.89275 21.98677 -0.027102 -0.008897 -0.020606 3.22348 5.20977 23.11471 -0.016006 -0.009499 0.001042 3.25297 3.39731 19.38544 -0.004528 -0.011442 -0.005139 6.82871 0.25947 23.11471 -0.016006 -0.009499 0.001042 6.85820 8.34760 19.38544 -0.004528 -0.011442 -0.005139 0.98089 1.37184 17.17472 0.009543 -0.027832 -0.015221 5.90489 8.17341 13.37923 -0.002725 0.016615 0.035913 4.58613 6.32214 17.17472 0.009543 -0.027832 -0.015221 2.29966 3.22312 13.37923 -0.002725 0.016615 0.035913 1.92972 0.13744 17.01857 0.004229 -0.007048 0.032314 4.88339 9.35556 13.83232 0.040248 -0.021355 -0.007982 5.53496 5.08773 17.01857 0.004229 -0.007048 0.032314 1.27815 4.40526 13.83232 0.040248 -0.021355 -0.007982 1.20882 4.53916 16.18710 0.053351 0.039519 0.015385 5.82642 5.14852 13.93157 0.036589 0.029308 0.009349 4.81406 9.48945 16.18710 0.053351 0.039519 0.015385 2.22118 0.19823 13.93157 0.036589 0.029308 0.009349 1.57386 5.96547 16.62555 0.006137 -0.000182 -0.002455 5.09911 3.85970 13.24915 -0.003345 -0.014560 -0.009420 5.17910 1.01517 16.62555 0.006137 -0.000182 -0.002455 1.49387 8.81000 13.24915 -0.003345 -0.014560 -0.009420 1.55956 7.83769 15.59017 -0.028277 -0.000476 0.009952 6.19803 1.98837 13.88281 0.005126 -0.016930 0.033411 5.16479 2.88740 15.59017 -0.028277 -0.000476 0.009952 2.59280 6.93866 13.88281 0.005126 -0.016930 0.033411 0.28374 7.04276 15.21472 0.006171 0.023631 0.028703 0.42392 2.33261 14.51911 0.001324 -0.000317 0.015410 3.88898 2.09246 15.21472 0.006171 0.023631 0.028703 4.02915 7.28290 14.51911 0.001324 -0.000317 0.015410 1.04311 1.18650 19.88656 0.007185 -0.018119 0.009664 1.09058 6.93260 21.58996 0.004557 0.015382 0.003374 4.64835 6.13680 19.88656 0.007185 -0.018119 0.009664 4.69582 1.98230 21.58996 0.004557 0.015382 0.003374 2.01243 0.05372 20.48100 0.005624 -0.014351 0.002297 1.98619 8.17169 21.51931 0.008447 -0.003543 0.017751 5.61767 5.00402 20.48100 0.005624 -0.014351 0.002297 5.59143 3.22139 21.51931 0.008447 -0.003543 0.017751 0.85929 4.95494 20.48685 0.003983 -0.009820 0.009854 0.90558 3.23544 21.54946 0.010334 -0.011792 0.010846 4.46452 0.00464 20.48685 0.003983 -0.009820 0.009854 4.51081 8.18573 21.54946 0.010334 -0.011792 0.010846 1.83588 6.08461 19.87297 0.008379 -0.009043 0.012071 1.76561 1.98850 21.71793 0.007057 0.000905 0.014223 5.44111 1.13432 19.87297 0.008379 -0.009043 0.012071 5.37084 6.93879 21.71793 0.007057 0.000905 0.014223 2.66975 6.01156 23.15670 0.001286 -0.006282 0.003559 2.43489 3.20275 18.87210 0.009379 0.000056 -0.006016 6.27499 1.06127 23.15670 0.001286 -0.006282 0.003559 6.04013 8.15304 18.87210 0.009379 0.000056 -0.006016 -0.67209 -0.31387 23.84564 -0.001354 0.008390 -0.006414 0.43566 8.02052 18.88675 -0.004999 0.003638 -0.000716 2.93314 4.63643 23.84564 -0.001354 0.008390 -0.006414 4.04090 3.07023 18.88675 -0.004999 0.003638 -0.000716 ----------------------------------------------------------------------------------- total drift: 0.006325 -0.000194 0.003585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8352417132 eV energy without entropy= -504.8352417132 energy(sigma->0) = -504.83524171 d Force = 0.7272965E-03[-0.646E-04, 0.152E-02] d Energy = 0.7043295E-03 0.230E-04 d Force =-0.2918179E+02[-0.292E+02,-0.292E+02] d Ewald =-0.2918179E+02-0.279E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2696760E-02 (-0.1881280E+00) number of electron 320.0000006 magnetization augmentation part 24.2815568 magnetization free energy = -0.499466403930E+03 energy without entropy= -0.499466403930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3719125E-02 (-0.3922151E-02) number of electron 320.0000006 magnetization augmentation part 24.2814984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 0.9937 free energy = -0.499470123056E+03 energy without entropy= -0.499470123056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1617107E-03 (-0.7516735E-04) number of electron 320.0000006 magnetization augmentation part 24.2821141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 0.9992 1.8485 free energy = -0.499469961345E+03 energy without entropy= -0.499469961345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1153196E-04 (-0.4938168E-04) number of electron 320.0000006 magnetization augmentation part 24.2822201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.1554 1.0607 1.0607 free energy = -0.499469949813E+03 energy without entropy= -0.499469949813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8110837E-05 (-0.1053939E-04) number of electron 320.0000006 magnetization augmentation part 24.2820367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 2.4062 1.0908 1.0908 0.8357 free energy = -0.499469957924E+03 energy without entropy= -0.499469957924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 441( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6525115E-05 (-0.1056690E-05) number of electron 320.0000006 magnetization augmentation part 24.2820367 magnetization free energy = -0.499469964449E+03 energy without entropy= -0.499469964449E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6768 2 -41.6768 3 -44.6725 4 -44.6725 5-100.1315 6 -96.1584 7-100.1315 8 -96.1584 9 -79.8956 10 -75.8105 11 -79.8956 12 -75.8105 13 -80.2440 14 -75.4479 15 -80.2440 16 -75.4479 17 -79.4697 18 -76.2581 19 -79.4697 20 -76.2581 21 -79.8109 22 -76.0610 23 -79.8109 24 -76.0610 25 -78.5671 26 -77.1731 27 -78.5671 28 -77.1731 29 -78.5501 30 -76.7114 31 -78.5501 32 -76.7114 33 -77.5744 34 -77.3660 35 -77.5744 36 -77.3660 37 -80.8114 38 -80.7475 39 -80.8114 40 -80.7475 41 -80.7626 42 -80.6581 43 -80.7626 44 -80.6581 45 -81.5951 46 -79.9414 47 -81.5951 48 -79.9414 49 -42.5280 50 -39.3825 51 -42.5280 52 -39.3825 53 -42.3198 54 -40.7033 55 -42.3198 56 -40.7033 57 -42.3274 58 -39.9840 59 -42.3274 60 -39.9840 61 -42.1254 62 -39.8549 63 -42.1254 64 -39.8549 65 -41.4270 66 -39.7314 67 -41.4270 68 -39.7314 69 -40.0163 70 -41.1004 71 -40.0163 72 -41.1004 73 -43.7622 74 -44.2203 75 -43.7622 76 -44.2203 77 -44.1860 78 -44.1144 79 -44.1860 80 -44.1144 81 -44.1297 82 -44.1283 83 -44.1297 84 -44.1283 85 -43.5458 86 -44.1375 87 -43.5458 88 -44.1375 89 -45.3894 90 -43.3511 91 -45.3894 92 -43.3511 93 -45.4204 94 -43.2671 95 -45.4204 96 -43.2671 E-fermi : -1.7304 XC(G=0): -4.2229 alpha+bet : -3.1374 Fermi energy: -1.7303540721 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5872 2.00000 2 -28.5691 2.00000 3 -26.3012 2.00000 4 -26.2885 2.00000 5 -25.7628 2.00000 6 -25.6639 2.00000 7 -25.5708 2.00000 8 -25.4888 2.00000 9 -25.4809 2.00000 10 -25.2411 2.00000 11 -25.1276 2.00000 12 -25.0779 2.00000 13 -24.6706 2.00000 14 -24.6626 2.00000 15 -24.5742 2.00000 16 -24.5522 2.00000 17 -24.4390 2.00000 18 -24.4208 2.00000 19 -24.3881 2.00000 20 -24.3720 2.00000 21 -24.2010 2.00000 22 -24.1011 2.00000 23 -23.3576 2.00000 24 -23.3296 2.00000 25 -23.2511 2.00000 26 -23.2462 2.00000 27 -22.2131 2.00000 28 -22.2127 2.00000 29 -21.8911 2.00000 30 -21.8874 2.00000 31 -21.7175 2.00000 32 -21.6351 2.00000 33 -21.3967 2.00000 34 -21.2850 2.00000 35 -20.5045 2.00000 36 -20.4296 2.00000 37 -20.4029 2.00000 38 -20.3718 2.00000 39 -20.2300 2.00000 40 -20.1640 2.00000 41 -14.8836 2.00000 42 -14.5028 2.00000 43 -14.1310 2.00000 44 -14.1016 2.00000 45 -13.8977 2.00000 46 -13.7840 2.00000 47 -13.5242 2.00000 48 -13.1957 2.00000 49 -12.9888 2.00000 50 -12.8737 2.00000 51 -12.8735 2.00000 52 -12.8675 2.00000 53 -12.6560 2.00000 54 -12.6190 2.00000 55 -12.0729 2.00000 56 -11.9022 2.00000 57 -11.8522 2.00000 58 -11.7103 2.00000 59 -11.6644 2.00000 60 -11.3153 2.00000 61 -11.2737 2.00000 62 -11.2581 2.00000 63 -11.1218 2.00000 64 -10.9785 2.00000 65 -10.8711 2.00000 66 -10.8061 2.00000 67 -10.7738 2.00000 68 -10.7132 2.00000 69 -10.6121 2.00000 70 -10.5622 2.00000 71 -10.4224 2.00000 72 -10.3351 2.00000 73 -10.2356 2.00000 74 -10.1081 2.00000 75 -10.0679 2.00000 76 -10.0623 2.00000 77 -10.0489 2.00000 78 -9.8091 2.00000 79 -9.7877 2.00000 80 -9.7506 2.00000 81 -9.7168 2.00000 82 -9.6888 2.00000 83 -9.6432 2.00000 84 -9.5385 2.00000 85 -9.2115 2.00000 86 -8.9120 2.00000 87 -8.8231 2.00000 88 -8.7018 2.00000 89 -8.5648 2.00000 90 -8.5259 2.00000 91 -8.4925 2.00000 92 -8.3993 2.00000 93 -8.3865 2.00000 94 -8.3269 2.00000 95 -8.2887 2.00000 96 -8.2642 2.00000 97 -8.1637 2.00000 98 -8.1105 2.00000 99 -8.0287 2.00000 100 -8.0081 2.00000 101 -7.9801 2.00000 102 -7.9587 2.00000 103 -7.9537 2.00000 104 -7.9384 2.00000 105 -7.8810 2.00000 106 -7.8679 2.00000 107 -7.7986 2.00000 108 -7.7962 2.00000 109 -7.7658 2.00000 110 -7.5951 2.00000 111 -7.5808 2.00000 112 -7.5454 2.00000 113 -7.5351 2.00000 114 -7.3744 2.00000 115 -7.2534 2.00000 116 -7.0154 2.00000 117 -6.8992 2.00000 118 -6.8609 2.00000 119 -6.8494 2.00000 120 -6.8164 2.00000 121 -6.7511 2.00000 122 -6.7149 2.00000 123 -6.5939 2.00000 124 -6.5765 2.00000 125 -6.4018 2.00000 126 -6.3912 2.00000 127 -6.2998 2.00000 128 -6.2904 2.00000 129 -6.2392 2.00000 130 -6.1558 2.00000 131 -6.0927 2.00000 132 -6.0316 2.00000 133 -5.4483 2.00000 134 -5.4075 2.00000 135 -5.3851 2.00000 136 -5.2798 2.00000 137 -5.1351 2.00000 138 -5.0681 2.00000 139 -4.9428 2.00000 140 -4.8132 2.00000 141 -4.5908 2.00000 142 -4.5716 2.00000 143 -4.5258 2.00000 144 -4.3629 2.00000 145 -4.3573 2.00000 146 -4.2674 2.00000 147 -4.0241 2.00000 148 -4.0018 2.00000 149 -3.9271 2.00000 150 -3.9092 2.00000 151 -3.8164 2.00000 152 -3.8006 2.00000 153 -3.6185 2.00000 154 -3.5111 2.00000 155 -2.5612 2.00000 156 -2.5112 2.00000 157 -2.3633 2.00000 158 -2.2582 2.00000 159 -2.0726 2.00000 160 -2.0536 2.00000 161 -1.4299 0.00000 162 -0.1655 0.00000 163 0.0579 0.00000 164 0.4797 0.00000 165 1.0444 0.00000 166 1.2921 0.00000 167 1.6836 0.00000 168 1.8573 0.00000 169 1.9510 0.00000 170 1.9896 0.00000 171 2.0722 0.00000 172 2.3416 0.00000 173 2.4524 0.00000 174 2.4597 0.00000 175 2.6377 0.00000 176 2.7649 0.00000 177 2.8964 0.00000 178 2.8969 0.00000 179 2.9432 0.00000 180 2.9888 0.00000 181 3.0206 0.00000 182 3.1914 0.00000 183 3.2638 0.00000 184 3.3245 0.00000 185 3.4435 0.00000 186 3.4459 0.00000 187 3.5765 0.00000 188 3.6958 0.00000 189 3.7738 0.00000 190 3.7830 0.00000 191 3.8603 0.00000 192 3.9668 0.00000 193 4.1040 0.00000 194 4.1117 0.00000 195 4.1800 0.00000 196 4.2032 0.00000 197 4.2681 0.00000 198 4.4476 0.00000 199 4.4775 0.00000 200 4.5560 0.00000 201 4.7560 0.00000 202 5.0690 0.00000 203 5.0777 0.00000 204 5.0892 0.00000 205 5.1440 0.00000 206 5.1965 0.00000 207 5.1993 0.00000 208 5.2943 0.00000 209 5.3451 0.00000 210 5.3819 0.00000 211 5.4295 0.00000 212 5.4742 0.00000 213 5.5139 0.00000 214 5.5487 0.00000 215 5.6040 0.00000 216 5.6533 0.00000 217 5.6991 0.00000 218 5.7623 0.00000 219 5.7857 0.00000 220 5.8073 0.00000 221 5.8166 0.00000 222 5.9284 0.00000 223 5.9888 0.00000 224 6.0238 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5806 2.00000 2 -28.5715 2.00000 3 -26.2973 2.00000 4 -26.2910 2.00000 5 -25.7448 2.00000 6 -25.6983 2.00000 7 -25.5460 2.00000 8 -25.5072 2.00000 9 -25.4311 2.00000 10 -25.3126 2.00000 11 -25.1196 2.00000 12 -25.0957 2.00000 13 -24.7201 2.00000 14 -24.7087 2.00000 15 -24.5679 2.00000 16 -24.5568 2.00000 17 -24.4963 2.00000 18 -24.4808 2.00000 19 -24.2694 2.00000 20 -24.2380 2.00000 21 -24.1800 2.00000 22 -24.1042 2.00000 23 -23.3529 2.00000 24 -23.3390 2.00000 25 -23.2485 2.00000 26 -23.2463 2.00000 27 -22.2096 2.00000 28 -22.2090 2.00000 29 -21.9276 2.00000 30 -21.9258 2.00000 31 -21.6685 2.00000 32 -21.6275 2.00000 33 -21.3583 2.00000 34 -21.3054 2.00000 35 -20.4834 2.00000 36 -20.4409 2.00000 37 -20.4055 2.00000 38 -20.3949 2.00000 39 -20.2096 2.00000 40 -20.1766 2.00000 41 -14.8546 2.00000 42 -14.6826 2.00000 43 -14.1244 2.00000 44 -14.1084 2.00000 45 -13.9053 2.00000 46 -13.8343 2.00000 47 -13.3853 2.00000 48 -13.3023 2.00000 49 -13.1278 2.00000 50 -13.0909 2.00000 51 -12.8289 2.00000 52 -12.8077 2.00000 53 -12.6153 2.00000 54 -12.5541 2.00000 55 -12.0058 2.00000 56 -11.9805 2.00000 57 -11.6512 2.00000 58 -11.5661 2.00000 59 -11.5586 2.00000 60 -11.3183 2.00000 61 -11.2701 2.00000 62 -11.2516 2.00000 63 -11.0591 2.00000 64 -10.9696 2.00000 65 -10.8835 2.00000 66 -10.8669 2.00000 67 -10.8058 2.00000 68 -10.6863 2.00000 69 -10.5736 2.00000 70 -10.5281 2.00000 71 -10.3370 2.00000 72 -10.2863 2.00000 73 -10.1550 2.00000 74 -10.1280 2.00000 75 -10.1045 2.00000 76 -10.0679 2.00000 77 -10.0463 2.00000 78 -10.0083 2.00000 79 -9.7589 2.00000 80 -9.7395 2.00000 81 -9.7292 2.00000 82 -9.6461 2.00000 83 -9.5883 2.00000 84 -9.4991 2.00000 85 -9.1783 2.00000 86 -8.9535 2.00000 87 -8.8598 2.00000 88 -8.7397 2.00000 89 -8.6179 2.00000 90 -8.5802 2.00000 91 -8.3893 2.00000 92 -8.3868 2.00000 93 -8.3389 2.00000 94 -8.3353 2.00000 95 -8.2635 2.00000 96 -8.2431 2.00000 97 -8.1880 2.00000 98 -8.1435 2.00000 99 -8.1007 2.00000 100 -8.0677 2.00000 101 -8.0588 2.00000 102 -8.0188 2.00000 103 -7.9981 2.00000 104 -7.8953 2.00000 105 -7.8904 2.00000 106 -7.8329 2.00000 107 -7.8046 2.00000 108 -7.7366 2.00000 109 -7.6918 2.00000 110 -7.6217 2.00000 111 -7.5811 2.00000 112 -7.5775 2.00000 113 -7.5261 2.00000 114 -7.5259 2.00000 115 -7.1759 2.00000 116 -7.1080 2.00000 117 -6.8976 2.00000 118 -6.8907 2.00000 119 -6.8229 2.00000 120 -6.7689 2.00000 121 -6.7599 2.00000 122 -6.7349 2.00000 123 -6.5046 2.00000 124 -6.4987 2.00000 125 -6.4170 2.00000 126 -6.3948 2.00000 127 -6.3515 2.00000 128 -6.2660 2.00000 129 -6.2379 2.00000 130 -6.2373 2.00000 131 -6.1457 2.00000 132 -6.1252 2.00000 133 -5.4821 2.00000 134 -5.4550 2.00000 135 -5.3601 2.00000 136 -5.2862 2.00000 137 -5.0987 2.00000 138 -5.0638 2.00000 139 -4.9049 2.00000 140 -4.8553 2.00000 141 -4.5921 2.00000 142 -4.5823 2.00000 143 -4.4597 2.00000 144 -4.3961 2.00000 145 -4.3662 2.00000 146 -4.3341 2.00000 147 -4.0426 2.00000 148 -4.0368 2.00000 149 -3.9038 2.00000 150 -3.8765 2.00000 151 -3.8206 2.00000 152 -3.8191 2.00000 153 -3.5829 2.00000 154 -3.5285 2.00000 155 -2.5359 2.00000 156 -2.5125 2.00000 157 -2.3345 2.00000 158 -2.2824 2.00000 159 -2.0743 2.00000 160 -2.0652 2.00000 161 -1.0662 0.00000 162 -0.3335 0.00000 163 0.3938 0.00000 164 0.6163 0.00000 165 0.7518 0.00000 166 1.3055 0.00000 167 1.4681 0.00000 168 1.7112 0.00000 169 1.8866 0.00000 170 1.9553 0.00000 171 2.1862 0.00000 172 2.3494 0.00000 173 2.4612 0.00000 174 2.5166 0.00000 175 2.5862 0.00000 176 2.7015 0.00000 177 2.8716 0.00000 178 2.9041 0.00000 179 3.0258 0.00000 180 3.0729 0.00000 181 3.1075 0.00000 182 3.1623 0.00000 183 3.3305 0.00000 184 3.3580 0.00000 185 3.4331 0.00000 186 3.4842 0.00000 187 3.5268 0.00000 188 3.5429 0.00000 189 3.7755 0.00000 190 3.8795 0.00000 191 3.9757 0.00000 192 3.9907 0.00000 193 4.2428 0.00000 194 4.2710 0.00000 195 4.3416 0.00000 196 4.3768 0.00000 197 4.3788 0.00000 198 4.4812 0.00000 199 4.6254 0.00000 200 4.6431 0.00000 201 4.7483 0.00000 202 4.7790 0.00000 203 4.8813 0.00000 204 5.0100 0.00000 205 5.0456 0.00000 206 5.1076 0.00000 207 5.1269 0.00000 208 5.2461 0.00000 209 5.2558 0.00000 210 5.3376 0.00000 211 5.3937 0.00000 212 5.4048 0.00000 213 5.5696 0.00000 214 5.5813 0.00000 215 5.6662 0.00000 216 5.6911 0.00000 217 5.7393 0.00000 218 5.7590 0.00000 219 5.8072 0.00000 220 5.8196 0.00000 221 5.8631 0.00000 222 5.8829 0.00000 223 5.9950 0.00000 224 6.0390 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5782 2.00000 2 -28.5782 2.00000 3 -26.2947 2.00000 4 -26.2947 2.00000 5 -25.7092 2.00000 6 -25.7092 2.00000 7 -25.5897 2.00000 8 -25.5897 2.00000 9 -25.2743 2.00000 10 -25.2743 2.00000 11 -25.1392 2.00000 12 -25.1392 2.00000 13 -24.6650 2.00000 14 -24.6650 2.00000 15 -24.5633 2.00000 16 -24.5633 2.00000 17 -24.4291 2.00000 18 -24.4291 2.00000 19 -24.3808 2.00000 20 -24.3808 2.00000 21 -24.1470 2.00000 22 -24.1470 2.00000 23 -23.3442 2.00000 24 -23.3442 2.00000 25 -23.2486 2.00000 26 -23.2486 2.00000 27 -22.2130 2.00000 28 -22.2130 2.00000 29 -21.8903 2.00000 30 -21.8903 2.00000 31 -21.6751 2.00000 32 -21.6751 2.00000 33 -21.3447 2.00000 34 -21.3447 2.00000 35 -20.4637 2.00000 36 -20.4637 2.00000 37 -20.3854 2.00000 38 -20.3854 2.00000 39 -20.1985 2.00000 40 -20.1985 2.00000 41 -14.7425 2.00000 42 -14.7425 2.00000 43 -14.1128 2.00000 44 -14.1128 2.00000 45 -13.6735 2.00000 46 -13.6735 2.00000 47 -13.5006 2.00000 48 -13.5006 2.00000 49 -12.9472 2.00000 50 -12.9472 2.00000 51 -12.8425 2.00000 52 -12.8425 2.00000 53 -12.6827 2.00000 54 -12.6827 2.00000 55 -11.9470 2.00000 56 -11.9470 2.00000 57 -11.7264 2.00000 58 -11.7264 2.00000 59 -11.5331 2.00000 60 -11.5331 2.00000 61 -11.2759 2.00000 62 -11.2759 2.00000 63 -11.0204 2.00000 64 -11.0204 2.00000 65 -10.8585 2.00000 66 -10.8585 2.00000 67 -10.7978 2.00000 68 -10.7978 2.00000 69 -10.5768 2.00000 70 -10.5768 2.00000 71 -10.3724 2.00000 72 -10.3724 2.00000 73 -10.1423 2.00000 74 -10.1423 2.00000 75 -10.0866 2.00000 76 -10.0866 2.00000 77 -9.8816 2.00000 78 -9.8816 2.00000 79 -9.7889 2.00000 80 -9.7889 2.00000 81 -9.6902 2.00000 82 -9.6902 2.00000 83 -9.6204 2.00000 84 -9.6204 2.00000 85 -9.0449 2.00000 86 -9.0449 2.00000 87 -8.7352 2.00000 88 -8.7352 2.00000 89 -8.5438 2.00000 90 -8.5438 2.00000 91 -8.4858 2.00000 92 -8.4858 2.00000 93 -8.3393 2.00000 94 -8.3393 2.00000 95 -8.2398 2.00000 96 -8.2398 2.00000 97 -8.1755 2.00000 98 -8.1755 2.00000 99 -8.0546 2.00000 100 -8.0546 2.00000 101 -8.0146 2.00000 102 -8.0146 2.00000 103 -7.8925 2.00000 104 -7.8925 2.00000 105 -7.8168 2.00000 106 -7.8168 2.00000 107 -7.7749 2.00000 108 -7.7749 2.00000 109 -7.6746 2.00000 110 -7.6746 2.00000 111 -7.5615 2.00000 112 -7.5615 2.00000 113 -7.5197 2.00000 114 -7.5197 2.00000 115 -7.1750 2.00000 116 -7.1750 2.00000 117 -6.9280 2.00000 118 -6.9280 2.00000 119 -6.8077 2.00000 120 -6.8077 2.00000 121 -6.7445 2.00000 122 -6.7445 2.00000 123 -6.5124 2.00000 124 -6.5124 2.00000 125 -6.3712 2.00000 126 -6.3712 2.00000 127 -6.2741 2.00000 128 -6.2741 2.00000 129 -6.2490 2.00000 130 -6.2490 2.00000 131 -6.0683 2.00000 132 -6.0683 2.00000 133 -5.4052 2.00000 134 -5.4052 2.00000 135 -5.3338 2.00000 136 -5.3338 2.00000 137 -5.1098 2.00000 138 -5.1098 2.00000 139 -4.8684 2.00000 140 -4.8684 2.00000 141 -4.5668 2.00000 142 -4.5668 2.00000 143 -4.4168 2.00000 144 -4.4168 2.00000 145 -4.3658 2.00000 146 -4.3658 2.00000 147 -4.0298 2.00000 148 -4.0298 2.00000 149 -3.8848 2.00000 150 -3.8848 2.00000 151 -3.8387 2.00000 152 -3.8387 2.00000 153 -3.5597 2.00000 154 -3.5597 2.00000 155 -2.5289 2.00000 156 -2.5289 2.00000 157 -2.3104 2.00000 158 -2.3104 2.00000 159 -2.0679 2.00000 160 -2.0679 2.00000 161 -0.9848 0.00000 162 -0.9848 0.00000 163 0.4502 0.00000 164 0.4502 0.00000 165 1.3045 0.00000 166 1.3045 0.00000 167 1.6096 0.00000 168 1.6096 0.00000 169 2.0029 0.00000 170 2.0029 0.00000 171 2.2230 0.00000 172 2.2230 0.00000 173 2.5349 0.00000 174 2.5349 0.00000 175 2.6647 0.00000 176 2.6647 0.00000 177 2.8825 0.00000 178 2.8825 0.00000 179 2.9709 0.00000 180 2.9709 0.00000 181 3.0923 0.00000 182 3.0923 0.00000 183 3.2163 0.00000 184 3.2163 0.00000 185 3.4827 0.00000 186 3.4827 0.00000 187 3.5653 0.00000 188 3.5653 0.00000 189 3.6987 0.00000 190 3.6987 0.00000 191 3.8898 0.00000 192 3.8898 0.00000 193 4.2774 0.00000 194 4.2774 0.00000 195 4.3711 0.00000 196 4.3711 0.00000 197 4.4739 0.00000 198 4.4739 0.00000 199 4.6081 0.00000 200 4.6081 0.00000 201 4.8387 0.00000 202 4.8387 0.00000 203 4.9133 0.00000 204 4.9133 0.00000 205 5.0058 0.00000 206 5.0058 0.00000 207 5.2280 0.00000 208 5.2280 0.00000 209 5.2904 0.00000 210 5.2904 0.00000 211 5.4516 0.00000 212 5.4516 0.00000 213 5.5036 0.00000 214 5.5036 0.00000 215 5.5988 0.00000 216 5.5988 0.00000 217 5.7534 0.00000 218 5.7534 0.00000 219 5.8961 0.00000 220 5.8961 0.00000 221 5.9411 0.00000 222 5.9411 0.00000 223 6.0463 0.00000 224 6.0463 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5761 2.00000 2 -28.5760 2.00000 3 -26.2950 2.00000 4 -26.2929 2.00000 5 -25.7030 2.00000 6 -25.6896 2.00000 7 -25.6160 2.00000 8 -25.6042 2.00000 9 -25.2627 2.00000 10 -25.2576 2.00000 11 -25.1635 2.00000 12 -25.1537 2.00000 13 -24.7277 2.00000 14 -24.7201 2.00000 15 -24.5633 2.00000 16 -24.5614 2.00000 17 -24.4938 2.00000 18 -24.4776 2.00000 19 -24.2564 2.00000 20 -24.2546 2.00000 21 -24.1370 2.00000 22 -24.1356 2.00000 23 -23.3518 2.00000 24 -23.3393 2.00000 25 -23.2480 2.00000 26 -23.2479 2.00000 27 -22.2102 2.00000 28 -22.2086 2.00000 29 -21.9349 2.00000 30 -21.9238 2.00000 31 -21.6606 2.00000 32 -21.6228 2.00000 33 -21.3607 2.00000 34 -21.3100 2.00000 35 -20.4857 2.00000 36 -20.4426 2.00000 37 -20.4016 2.00000 38 -20.3952 2.00000 39 -20.2160 2.00000 40 -20.1699 2.00000 41 -14.7948 2.00000 42 -14.7784 2.00000 43 -14.1188 2.00000 44 -14.1078 2.00000 45 -13.7830 2.00000 46 -13.7760 2.00000 47 -13.4461 2.00000 48 -13.4296 2.00000 49 -13.1302 2.00000 50 -13.0956 2.00000 51 -12.8445 2.00000 52 -12.8150 2.00000 53 -12.5940 2.00000 54 -12.5806 2.00000 55 -11.9085 2.00000 56 -11.8240 2.00000 57 -11.7360 2.00000 58 -11.7083 2.00000 59 -11.5010 2.00000 60 -11.3475 2.00000 61 -11.3162 2.00000 62 -11.1779 2.00000 63 -11.0433 2.00000 64 -10.9824 2.00000 65 -10.9052 2.00000 66 -10.8645 2.00000 67 -10.8245 2.00000 68 -10.7103 2.00000 69 -10.6260 2.00000 70 -10.4350 2.00000 71 -10.3271 2.00000 72 -10.2493 2.00000 73 -10.1459 2.00000 74 -10.1396 2.00000 75 -10.0928 2.00000 76 -10.0544 2.00000 77 -10.0454 2.00000 78 -10.0058 2.00000 79 -9.7467 2.00000 80 -9.7393 2.00000 81 -9.6896 2.00000 82 -9.6883 2.00000 83 -9.5872 2.00000 84 -9.5702 2.00000 85 -9.1298 2.00000 86 -9.0845 2.00000 87 -8.7820 2.00000 88 -8.7797 2.00000 89 -8.6614 2.00000 90 -8.5937 2.00000 91 -8.3957 2.00000 92 -8.3646 2.00000 93 -8.3376 2.00000 94 -8.3156 2.00000 95 -8.2630 2.00000 96 -8.2286 2.00000 97 -8.1869 2.00000 98 -8.1693 2.00000 99 -8.1427 2.00000 100 -8.1075 2.00000 101 -8.0338 2.00000 102 -8.0170 2.00000 103 -7.9201 2.00000 104 -7.8950 2.00000 105 -7.8176 2.00000 106 -7.8154 2.00000 107 -7.7254 2.00000 108 -7.7041 2.00000 109 -7.6993 2.00000 110 -7.6383 2.00000 111 -7.6210 2.00000 112 -7.5610 2.00000 113 -7.5319 2.00000 114 -7.4855 2.00000 115 -7.2696 2.00000 116 -7.1079 2.00000 117 -7.0398 2.00000 118 -6.8448 2.00000 119 -6.8193 2.00000 120 -6.7723 2.00000 121 -6.7594 2.00000 122 -6.7184 2.00000 123 -6.5357 2.00000 124 -6.4382 2.00000 125 -6.4295 2.00000 126 -6.3638 2.00000 127 -6.3621 2.00000 128 -6.2915 2.00000 129 -6.2462 2.00000 130 -6.2388 2.00000 131 -6.1341 2.00000 132 -6.1274 2.00000 133 -5.5105 2.00000 134 -5.4208 2.00000 135 -5.3474 2.00000 136 -5.2713 2.00000 137 -5.0899 2.00000 138 -5.0654 2.00000 139 -4.9217 2.00000 140 -4.8717 2.00000 141 -4.6069 2.00000 142 -4.5242 2.00000 143 -4.4911 2.00000 144 -4.4234 2.00000 145 -4.3427 2.00000 146 -4.3379 2.00000 147 -4.0336 2.00000 148 -4.0310 2.00000 149 -3.9288 2.00000 150 -3.8631 2.00000 151 -3.8291 2.00000 152 -3.8280 2.00000 153 -3.5671 2.00000 154 -3.5300 2.00000 155 -2.5425 2.00000 156 -2.5125 2.00000 157 -2.3490 2.00000 158 -2.2640 2.00000 159 -2.0805 2.00000 160 -2.0548 2.00000 161 -0.7364 0.00000 162 -0.6874 0.00000 163 0.3257 0.00000 164 0.3557 0.00000 165 1.0624 0.00000 166 1.0757 0.00000 167 1.5681 0.00000 168 1.7486 0.00000 169 2.0614 0.00000 170 2.1120 0.00000 171 2.2604 0.00000 172 2.3710 0.00000 173 2.4184 0.00000 174 2.5531 0.00000 175 2.7129 0.00000 176 2.7435 0.00000 177 2.8102 0.00000 178 2.9156 0.00000 179 3.0610 0.00000 180 3.1086 0.00000 181 3.1190 0.00000 182 3.1606 0.00000 183 3.2746 0.00000 184 3.3237 0.00000 185 3.3670 0.00000 186 3.4772 0.00000 187 3.5285 0.00000 188 3.5741 0.00000 189 3.6583 0.00000 190 3.7064 0.00000 191 3.9493 0.00000 192 3.9784 0.00000 193 4.1539 0.00000 194 4.1622 0.00000 195 4.2979 0.00000 196 4.4072 0.00000 197 4.5299 0.00000 198 4.5384 0.00000 199 4.6569 0.00000 200 4.6799 0.00000 201 4.7839 0.00000 202 4.8141 0.00000 203 4.8637 0.00000 204 4.9326 0.00000 205 4.9361 0.00000 206 4.9916 0.00000 207 5.1002 0.00000 208 5.1712 0.00000 209 5.1811 0.00000 210 5.3273 0.00000 211 5.4318 0.00000 212 5.4663 0.00000 213 5.5567 0.00000 214 5.5781 0.00000 215 5.6079 0.00000 216 5.6270 0.00000 217 5.6523 0.00000 218 5.7168 0.00000 219 5.7701 0.00000 220 5.8269 0.00000 221 5.8494 0.00000 222 5.9054 0.00000 223 5.9162 0.00000 224 5.9553 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.980 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.002 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.002 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.009 -0.041 0.025 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.004 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.002 0.003 0.016 -0.006 0.025 -0.002 0.004 -0.010 0.116 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.002 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.018 0.001 -0.003 0.016 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288852 Edisp (eV): -5.36686 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79968.93014 80412.98928-86948.26105 -372.38376 356.99326 339.19865 Hartree 84741.91136 85078.88822-79151.74621 -205.82572 169.37583 204.91884 E(xc) -1470.83067 -1470.14625 -1473.63383 -0.84058 0.99832 0.91647 Local ************************161735.58040 549.26072 -487.37532 -518.11715 n-local -843.17585 -834.57006 -857.21736 -2.28462 0.27683 0.79658 augment 207.52946 208.28190 219.86785 1.84931 -2.56546 -1.55698 Kinetic 6076.52302 6072.80405 6265.65425 30.47248 -37.46731 -26.47684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82903 -6.69162 -5.94188 0.12622 -0.08385 -0.01897 ------------------------------------------------------------------------------------- Total 3.61673 0.54276 -2.95919 0.37406 0.15230 -0.33939 in kB 3.12197 0.46851 -2.55438 0.32289 0.13146 -0.29296 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.435E+01 0.307E+00 0.147E+03 -.352E+01 0.222E-01 -.148E+03 -.888E+00 -.342E+00 0.140E+01 -.810E-04 -.146E-03 0.448E-04 0.435E+01 0.307E+00 0.147E+03 -.352E+01 0.222E-01 -.148E+03 -.888E+00 -.342E+00 0.140E+01 -.810E-04 -.146E-03 0.448E-04 -.215E+01 0.115E+01 -.284E+03 0.197E+01 -.177E+01 0.283E+03 0.195E+00 0.630E+00 0.110E+01 -.322E-03 0.564E-04 -.167E-02 -.215E+01 0.115E+01 -.284E+03 0.197E+01 -.177E+01 0.283E+03 0.195E+00 0.630E+00 0.110E+01 -.322E-03 0.564E-04 -.167E-02 -.648E+01 -.472E+01 -.293E+03 0.541E+01 0.630E+01 0.288E+03 0.106E+01 -.159E+01 0.589E+01 0.125E-02 0.906E-03 0.294E-05 0.208E+01 0.426E+01 0.996E+03 -.320E+01 -.713E+01 -.100E+04 0.113E+01 0.286E+01 0.558E+01 -.227E-02 0.347E-03 -.384E-02 -.648E+01 -.472E+01 -.293E+03 0.541E+01 0.630E+01 0.288E+03 0.106E+01 -.159E+01 0.589E+01 0.125E-02 0.906E-03 0.294E-05 0.208E+01 0.426E+01 0.996E+03 -.320E+01 -.713E+01 -.100E+04 0.113E+01 0.286E+01 0.558E+01 -.227E-02 0.347E-03 -.384E-02 -.188E+03 0.115E+03 -.196E+03 0.223E+03 -.137E+03 0.187E+03 -.358E+02 0.223E+02 0.900E+01 -.238E-03 -.590E-03 0.162E-02 0.209E+03 -.138E+03 0.116E+04 -.242E+03 0.163E+03 -.118E+04 0.332E+02 -.248E+02 0.213E+02 -.787E-03 0.372E-03 -.425E-02 -.188E+03 0.115E+03 -.196E+03 0.223E+03 -.137E+03 0.187E+03 -.358E+02 0.223E+02 0.900E+01 -.238E-03 -.590E-03 0.162E-02 0.209E+03 -.138E+03 0.116E+04 -.242E+03 0.163E+03 -.118E+04 0.332E+02 -.248E+02 0.213E+02 -.787E-03 0.372E-03 -.425E-02 -.566E+01 -.843E+02 -.873E+03 0.647E+01 0.945E+02 0.904E+03 -.797E+00 -.102E+02 -.306E+02 -.990E-05 -.624E-03 -.300E-02 -.218E+02 0.237E+03 0.125E+04 0.261E+02 -.279E+03 -.128E+04 -.427E+01 0.426E+02 0.317E+02 0.499E-02 -.399E-02 0.254E-02 -.566E+01 -.843E+02 -.873E+03 0.647E+01 0.945E+02 0.904E+03 -.797E+00 -.102E+02 -.306E+02 -.990E-05 -.624E-03 -.300E-02 -.218E+02 0.237E+03 0.125E+04 0.261E+02 -.279E+03 -.128E+04 -.427E+01 0.426E+02 0.317E+02 0.499E-02 -.399E-02 0.254E-02 -.454E+01 -.208E+03 0.213E+02 0.503E+01 0.250E+03 -.511E+02 -.474E+00 -.416E+02 0.298E+02 0.152E-02 -.644E-03 0.209E-02 0.656E+02 0.990E+02 0.473E+03 -.716E+02 -.113E+03 -.443E+03 0.594E+01 0.135E+02 -.301E+02 0.736E-03 0.188E-02 0.852E-03 -.454E+01 -.208E+03 0.213E+02 0.503E+01 0.250E+03 -.511E+02 -.474E+00 -.416E+02 0.298E+02 0.152E-02 -.644E-03 0.209E-02 0.656E+02 0.990E+02 0.473E+03 -.716E+02 -.113E+03 -.443E+03 0.594E+01 0.135E+02 -.301E+02 0.736E-03 0.188E-02 0.852E-03 0.176E+03 0.140E+03 -.215E+03 -.210E+03 -.166E+03 0.205E+03 0.346E+02 0.261E+02 0.996E+01 -.125E-02 -.116E-02 -.146E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.205E+02 0.718E+01 0.300E-02 0.268E-04 0.437E-03 0.176E+03 0.140E+03 -.215E+03 -.210E+03 -.166E+03 0.205E+03 0.346E+02 0.261E+02 0.996E+01 -.125E-02 -.116E-02 -.146E-02 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.128E+03 -.104E+04 -.338E+02 -.205E+02 0.718E+01 0.300E-02 0.268E-04 0.437E-03 -.860E+01 -.167E+02 0.198E+03 -.500E+01 0.974E+01 -.233E+03 0.136E+02 0.692E+01 0.352E+02 0.194E-02 0.852E-03 0.293E-02 0.219E+02 0.251E+02 0.609E+03 -.132E+02 -.359E+02 -.582E+03 -.879E+01 0.108E+02 -.278E+02 0.402E-02 -.317E-02 -.308E-02 -.860E+01 -.167E+02 0.198E+03 -.500E+01 0.974E+01 -.233E+03 0.136E+02 0.692E+01 0.352E+02 0.194E-02 0.852E-03 0.293E-02 0.219E+02 0.251E+02 0.609E+03 -.132E+02 -.359E+02 -.582E+03 -.879E+01 0.108E+02 -.278E+02 0.402E-02 -.317E-02 -.308E-02 -.326E+02 0.442E+02 0.973E+02 0.666E+02 -.584E+02 -.765E+02 -.340E+02 0.142E+02 -.208E+02 -.184E-02 -.488E-02 -.799E-03 0.483E+02 -.544E+02 0.760E+03 -.732E+02 0.634E+02 -.751E+03 0.249E+02 -.905E+01 -.874E+01 0.232E-02 0.120E-02 -.371E-03 -.326E+02 0.442E+02 0.973E+02 0.666E+02 -.584E+02 -.765E+02 -.340E+02 0.142E+02 -.208E+02 -.184E-02 -.488E-02 -.799E-03 0.483E+02 -.544E+02 0.760E+03 -.732E+02 0.634E+02 -.751E+03 0.249E+02 -.905E+01 -.874E+01 0.232E-02 0.120E-02 -.371E-03 0.534E+02 -.299E+02 0.179E+03 -.752E+02 0.407E+02 -.150E+03 0.218E+02 -.108E+02 -.290E+02 0.275E-02 0.122E-02 0.211E-02 -.541E+02 -.129E+02 0.508E+03 0.396E+02 0.373E-02 -.482E+03 0.144E+02 0.129E+02 -.267E+02 0.413E-02 0.132E-02 0.775E-03 0.534E+02 -.299E+02 0.179E+03 -.752E+02 0.407E+02 -.150E+03 0.218E+02 -.108E+02 -.290E+02 0.275E-02 0.122E-02 0.211E-02 -.541E+02 -.129E+02 0.508E+03 0.396E+02 0.373E-02 -.482E+03 0.144E+02 0.129E+02 -.267E+02 0.413E-02 0.132E-02 0.775E-03 -.450E+00 -.479E+01 -.776E+03 -.171E+02 0.664E+01 0.804E+03 0.176E+02 -.181E+01 -.281E+02 -.254E-02 0.190E-02 -.217E-02 0.385E+02 0.454E+00 -.109E+04 -.582E+02 0.156E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.263E-02 -.343E-02 -.796E-02 -.450E+00 -.479E+01 -.776E+03 -.171E+02 0.664E+01 0.804E+03 0.176E+02 -.181E+01 -.281E+02 -.254E-02 0.190E-02 -.217E-02 0.385E+02 0.454E+00 -.109E+04 -.582E+02 0.156E+02 0.112E+04 0.198E+02 -.161E+02 -.295E+02 -.263E-02 -.343E-02 -.796E-02 0.115E+01 -.134E+01 -.770E+03 0.160E+02 0.402E+01 0.796E+03 -.171E+02 -.262E+01 -.268E+02 -.379E-02 -.668E-03 -.536E-02 -.346E+02 0.107E+02 -.109E+04 0.560E+02 0.727E+01 0.112E+04 -.215E+02 -.179E+02 -.266E+02 -.407E-02 0.358E-02 -.392E-02 0.115E+01 -.134E+01 -.770E+03 0.160E+02 0.402E+01 0.796E+03 -.171E+02 -.262E+01 -.268E+02 -.379E-02 -.668E-03 -.536E-02 -.346E+02 0.107E+02 -.109E+04 0.560E+02 0.727E+01 0.112E+04 -.215E+02 -.179E+02 -.266E+02 -.407E-02 0.358E-02 -.392E-02 -.452E+02 -.151E+02 -.112E+04 0.797E+02 0.956E+01 0.109E+04 -.344E+02 0.552E+01 0.240E+02 -.979E-02 0.666E-02 -.904E-02 0.474E+01 -.687E+01 -.401E+03 -.331E+01 0.213E+02 0.427E+03 -.143E+01 -.145E+02 -.254E+02 -.177E-02 0.176E-04 -.938E-03 -.452E+02 -.151E+02 -.112E+04 0.797E+02 0.956E+01 0.109E+04 -.344E+02 0.552E+01 0.240E+02 -.979E-02 0.666E-02 -.904E-02 0.474E+01 -.687E+01 -.401E+03 -.331E+01 0.213E+02 0.427E+03 -.143E+01 -.145E+02 -.254E+02 -.177E-02 0.176E-04 -.938E-03 0.115E+02 -.543E+02 -.232E+02 -.135E+02 0.608E+02 0.281E+02 0.203E+01 -.644E+01 -.491E+01 0.125E-03 -.290E-04 0.238E-03 0.219E+01 0.120E+02 0.173E+03 -.442E+00 -.148E+02 -.177E+03 -.176E+01 0.283E+01 0.419E+01 0.485E-04 -.148E-03 -.534E-03 0.115E+02 -.543E+02 -.232E+02 -.135E+02 0.608E+02 0.281E+02 0.203E+01 -.644E+01 -.491E+01 0.125E-03 -.290E-04 0.238E-03 0.219E+01 0.120E+02 0.173E+03 -.442E+00 -.148E+02 -.177E+03 -.176E+01 0.283E+01 0.419E+01 0.485E-04 -.148E-03 -.534E-03 -.490E+02 0.277E+02 -.577E+01 0.551E+02 -.320E+02 0.928E+01 -.613E+01 0.425E+01 -.347E+01 -.120E-04 0.134E-03 0.252E-03 0.421E+02 -.243E+02 0.146E+03 -.475E+02 0.293E+02 -.149E+03 0.541E+01 -.501E+01 0.294E+01 0.487E-04 -.132E-03 -.457E-03 -.490E+02 0.277E+02 -.577E+01 0.551E+02 -.320E+02 0.928E+01 -.613E+01 0.425E+01 -.347E+01 -.120E-04 0.134E-03 0.252E-03 0.421E+02 -.243E+02 0.146E+03 -.475E+02 0.293E+02 -.149E+03 0.541E+01 -.501E+01 0.294E+01 0.487E-04 -.132E-03 -.457E-03 0.568E+02 0.455E+02 0.684E+02 -.626E+02 -.499E+02 -.723E+02 0.587E+01 0.438E+01 0.388E+01 0.161E-03 -.144E-03 0.333E-03 -.363E+02 -.232E+02 0.113E+03 0.426E+02 0.270E+02 -.112E+03 -.627E+01 -.380E+01 -.616E+00 -.310E-03 -.110E-03 -.306E-03 0.568E+02 0.455E+02 0.684E+02 -.626E+02 -.499E+02 -.723E+02 0.587E+01 0.438E+01 0.388E+01 0.161E-03 -.144E-03 0.333E-03 -.363E+02 -.232E+02 0.113E+03 0.426E+02 0.270E+02 -.112E+03 -.627E+01 -.380E+01 -.616E+00 -.310E-03 -.110E-03 -.306E-03 0.244E+02 -.610E+02 0.171E+02 -.271E+02 0.687E+02 -.172E+02 0.267E+01 -.763E+01 0.206E-01 -.176E-03 -.375E-04 0.298E-03 -.113E+02 0.252E+02 0.191E+03 0.121E+02 -.309E+02 -.195E+03 -.856E+00 0.573E+01 0.453E+01 0.114E-04 0.209E-03 -.295E-03 0.244E+02 -.610E+02 0.171E+02 -.271E+02 0.687E+02 -.172E+02 0.267E+01 -.763E+01 0.206E-01 -.176E-03 -.375E-04 0.298E-03 -.113E+02 0.252E+02 0.191E+03 0.121E+02 -.309E+02 -.195E+03 -.856E+00 0.573E+01 0.453E+01 0.114E-04 0.209E-03 -.295E-03 -.700E+02 -.152E+02 0.688E+02 0.775E+02 0.159E+02 -.714E+02 -.751E+01 -.783E+00 0.256E+01 -.798E-04 0.901E-04 0.251E-03 -.352E+00 -.354E+01 0.159E+03 -.281E+01 0.409E+01 -.163E+03 0.317E+01 -.557E+00 0.455E+01 0.576E-04 0.711E-04 -.331E-03 -.700E+02 -.152E+02 0.688E+02 0.775E+02 0.159E+02 -.714E+02 -.751E+01 -.783E+00 0.256E+01 -.798E-04 0.901E-04 0.251E-03 -.352E+00 -.354E+01 0.159E+03 -.281E+01 0.409E+01 -.163E+03 0.317E+01 -.557E+00 0.455E+01 0.576E-04 0.711E-04 -.331E-03 0.281E+02 0.262E+02 0.808E+02 -.301E+02 -.300E+02 -.845E+02 0.206E+01 0.380E+01 0.367E+01 -.957E-04 0.875E-04 0.759E-04 -.608E+02 -.333E+02 0.114E+03 0.677E+02 0.371E+02 -.115E+03 -.691E+01 -.376E+01 0.170E+01 0.151E-03 0.772E-04 -.493E-04 0.281E+02 0.262E+02 0.808E+02 -.301E+02 -.300E+02 -.845E+02 0.206E+01 0.380E+01 0.367E+01 -.957E-04 0.875E-04 0.759E-04 -.608E+02 -.333E+02 0.114E+03 0.677E+02 0.371E+02 -.115E+03 -.691E+01 -.376E+01 0.170E+01 0.151E-03 0.772E-04 -.493E-04 0.221E+01 -.203E+02 -.444E+02 -.332E+01 0.245E+02 0.388E+02 0.113E+01 -.423E+01 0.557E+01 -.134E-03 0.204E-03 -.369E-03 0.189E+02 0.613E+02 -.144E+03 -.194E+02 -.683E+02 0.142E+03 0.510E+00 0.708E+01 0.277E+01 0.155E-04 -.154E-03 -.875E-03 0.221E+01 -.203E+02 -.444E+02 -.332E+01 0.245E+02 0.388E+02 0.113E+01 -.423E+01 0.557E+01 -.134E-03 0.204E-03 -.369E-03 0.189E+02 0.613E+02 -.144E+03 -.194E+02 -.683E+02 0.142E+03 0.510E+00 0.708E+01 0.277E+01 0.155E-04 -.154E-03 -.875E-03 -.491E+02 0.143E+02 -.107E+03 0.553E+02 -.184E+02 0.105E+03 -.617E+01 0.402E+01 0.144E+01 0.270E-03 -.106E-03 -.567E-03 -.484E+02 -.200E+02 -.148E+03 0.546E+02 0.224E+02 0.145E+03 -.620E+01 -.243E+01 0.318E+01 0.230E-03 -.146E-03 -.100E-02 -.491E+02 0.143E+02 -.107E+03 0.553E+02 -.184E+02 0.105E+03 -.617E+01 0.402E+01 0.144E+01 0.270E-03 -.106E-03 -.567E-03 -.484E+02 -.200E+02 -.148E+03 0.546E+02 0.224E+02 0.145E+03 -.620E+01 -.243E+01 0.318E+01 0.230E-03 -.146E-03 -.100E-02 0.479E+02 0.152E+02 -.105E+03 -.540E+02 -.192E+02 0.104E+03 0.607E+01 0.404E+01 0.142E+01 0.245E-03 0.149E-03 -.412E-03 0.511E+02 -.174E+02 -.148E+03 -.575E+02 0.197E+02 0.144E+03 0.642E+01 -.229E+01 0.323E+01 -.576E-04 0.165E-03 -.741E-03 0.479E+02 0.152E+02 -.105E+03 -.540E+02 -.192E+02 0.104E+03 0.607E+01 0.404E+01 0.142E+01 0.245E-03 0.149E-03 -.412E-03 0.511E+02 -.174E+02 -.148E+03 -.575E+02 0.197E+02 0.144E+03 0.642E+01 -.229E+01 0.323E+01 -.576E-04 0.165E-03 -.741E-03 -.293E+01 -.147E+02 -.438E+02 0.406E+01 0.186E+02 0.384E+02 -.114E+01 -.384E+01 0.538E+01 -.184E-03 -.297E-03 -.580E-04 -.137E+02 0.667E+02 -.156E+03 0.138E+02 -.742E+02 0.154E+03 -.145E+00 0.750E+01 0.199E+01 -.177E-03 -.227E-04 -.939E-03 -.293E+01 -.147E+02 -.438E+02 0.406E+01 0.186E+02 0.384E+02 -.114E+01 -.384E+01 0.538E+01 -.184E-03 -.297E-03 -.580E-04 -.137E+02 0.667E+02 -.156E+03 0.138E+02 -.742E+02 0.154E+03 -.145E+00 0.750E+01 0.199E+01 -.177E-03 -.227E-04 -.939E-03 0.434E+02 -.685E+02 -.194E+03 -.480E+02 0.755E+02 0.194E+03 0.458E+01 -.700E+01 -.176E+00 -.602E-04 -.345E-03 -.134E-02 0.393E+02 0.106E+02 -.313E+01 -.460E+02 -.122E+02 -.105E+01 0.668E+01 0.152E+01 0.414E+01 -.654E-04 0.363E-04 0.431E-04 0.434E+02 -.685E+02 -.194E+03 -.480E+02 0.755E+02 0.194E+03 0.458E+01 -.700E+01 -.176E+00 -.602E-04 -.345E-03 -.134E-02 0.393E+02 0.106E+02 -.313E+01 -.460E+02 -.122E+02 -.105E+01 0.668E+01 0.152E+01 0.414E+01 -.654E-04 0.363E-04 0.431E-04 0.235E+02 0.472E+02 -.248E+03 -.259E+02 -.523E+02 0.255E+03 0.239E+01 0.511E+01 -.627E+01 -.308E-03 0.157E-03 -.125E-02 -.331E+02 0.205E+02 -.611E+01 0.394E+02 -.230E+02 0.214E+01 -.631E+01 0.257E+01 0.394E+01 -.818E-04 -.568E-04 0.567E-05 0.235E+02 0.472E+02 -.248E+03 -.259E+02 -.523E+02 0.255E+03 0.239E+01 0.511E+01 -.627E+01 -.308E-03 0.157E-03 -.125E-02 -.331E+02 0.205E+02 -.611E+01 0.394E+02 -.230E+02 0.214E+01 -.631E+01 0.257E+01 0.394E+01 -.818E-04 -.568E-04 0.567E-05 ----------------------------------------------------------------------------------------------- 0.110E+02 0.168E+02 0.165E+03 0.426E-13 0.195E-12 0.133E-12 -.110E+02 -.168E+02 -.165E+03 -.102E-01 0.140E-02 -.849E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10659 -0.17243 15.16149 -0.046217 -0.005059 0.013610 3.49865 4.77786 15.16149 -0.046217 -0.005059 0.013610 6.85681 9.14982 21.22013 -0.000176 0.005759 0.004486 3.25158 4.19953 21.22013 -0.000176 0.005759 0.004486 3.19672 8.19047 19.00209 -0.013266 -0.018551 -0.031794 3.96507 1.48094 12.69778 0.016190 -0.003743 -0.061040 6.80196 3.24018 19.00209 -0.013266 -0.018551 -0.031794 0.35984 6.43123 12.69778 0.016190 -0.003743 -0.061040 0.83053 2.43458 18.81446 -0.002137 0.020445 0.014110 6.47442 7.34372 12.30543 0.015513 -0.017473 0.020316 4.43577 7.38487 18.81446 -0.002137 0.020445 0.014110 2.86919 2.39343 12.30543 0.015513 -0.017473 0.020316 3.23123 8.70822 20.48703 0.019646 0.010967 0.002968 4.09029 0.29322 11.88369 0.009650 0.021604 0.061776 6.83647 3.75792 20.48703 0.019646 0.010967 0.002968 0.48506 5.24351 11.88369 0.009650 0.021604 0.061776 3.13173 9.36226 18.15833 0.028222 -0.004102 0.022602 3.67702 1.01007 14.16928 -0.005572 0.010356 0.016723 6.73697 4.41196 18.15833 0.028222 -0.004102 0.022602 0.07178 5.96037 14.16928 -0.005572 0.010356 0.016723 2.02087 7.29903 18.87847 -0.020513 -0.023734 0.003660 5.25598 2.26743 12.77903 -0.026068 -0.024132 -0.000217 5.62610 2.34874 18.87847 -0.020513 -0.023734 0.003660 1.65075 7.21772 12.77903 -0.026068 -0.024132 -0.000217 1.20727 0.63064 16.58589 -0.007050 0.000369 -0.014272 5.55396 8.72649 14.19958 0.006336 -0.025948 -0.065711 4.81251 5.58094 16.58589 -0.007050 0.000369 -0.014272 1.94872 3.77619 14.19958 0.006336 -0.025948 -0.065711 1.91418 5.04045 16.64071 -0.003545 -0.016290 -0.008304 4.96956 4.64526 13.85443 -0.009827 -0.034900 -0.021406 5.51942 0.09016 16.64071 -0.003545 -0.016290 -0.008304 1.36433 9.59556 13.85443 -0.009827 -0.034900 -0.021406 0.63309 7.74463 15.91211 0.000841 0.007095 -0.016760 6.79473 1.87257 14.73775 0.005951 0.022541 -0.026650 4.23832 2.79434 15.91211 0.000841 0.007095 -0.016760 3.18949 6.82286 14.73775 0.005951 0.022541 -0.026650 1.19513 0.58731 20.68492 0.011930 0.036509 -0.017285 1.14692 7.85216 21.96241 0.012432 -0.006018 -0.008843 4.80037 5.53760 20.68492 0.011930 0.036509 -0.017285 4.75216 2.90187 21.96241 0.012432 -0.006018 -0.008843 1.66939 5.49772 20.68709 -0.012073 0.046127 -0.051579 1.74971 2.94383 21.98805 -0.036393 -0.014725 -0.028281 5.27463 0.54742 20.68709 -0.012073 0.046127 -0.051579 5.35494 7.89413 21.98805 -0.036393 -0.014725 -0.028281 3.21846 5.21219 23.11431 -0.007972 -0.010902 -0.008616 3.25245 3.39742 19.38554 0.005079 -0.008573 0.001372 6.82370 0.26189 23.11431 -0.007972 -0.010902 -0.008616 6.85769 8.34772 19.38554 0.005079 -0.008573 0.001372 0.98338 1.37245 17.17496 0.003882 -0.010364 -0.000937 5.90835 8.17100 13.37886 -0.002446 0.017448 0.037024 4.58862 6.32274 17.17496 0.003882 -0.010364 -0.000937 2.30311 3.22071 13.37886 -0.002446 0.017448 0.037024 1.93157 0.13748 17.01888 -0.009515 0.002543 0.025087 4.88696 9.35276 13.82790 0.029562 -0.011095 -0.015360 5.53680 5.08778 17.01888 -0.009515 0.002543 0.025087 1.28173 4.40247 13.82790 0.029562 -0.011095 -0.015360 1.20933 4.54009 16.18312 0.018073 0.017433 -0.006970 5.82754 5.14864 13.93201 0.037967 0.032267 0.013310 4.81457 9.49039 16.18312 0.018073 0.017433 -0.006970 2.22230 0.19835 13.93201 0.037967 0.032267 0.013310 1.57524 5.96409 16.62682 0.000606 0.008778 -0.003815 5.10104 3.85910 13.24963 -0.009652 0.000571 0.006979 5.18048 1.01380 16.62682 0.000606 0.008778 -0.003815 1.49581 8.80940 13.24963 -0.009652 0.000571 0.006979 1.56133 7.83767 15.59222 -0.016824 0.002398 0.004150 6.20036 1.98824 13.88492 -0.007010 -0.010567 0.009995 5.16657 2.88737 15.59222 -0.016824 0.002398 0.004150 2.59513 6.93854 13.88492 -0.007010 -0.010567 0.009995 0.28569 7.04362 15.21648 -0.000570 0.015416 0.016532 0.42668 2.33225 14.52046 -0.001903 -0.000112 0.011934 3.89093 2.09332 15.21648 -0.000570 0.015416 0.016532 4.03192 7.28254 14.52046 -0.001903 -0.000112 0.011934 1.04182 1.18707 19.88752 0.006773 -0.016250 0.010232 1.08856 6.93253 21.58841 0.001870 0.004821 -0.001406 4.64706 6.13736 19.88752 0.006773 -0.016250 0.010232 4.69379 1.98224 21.58841 0.001870 0.004821 -0.001406 2.01151 0.05363 20.48085 -0.019378 0.001551 0.012058 1.98455 8.17136 21.51759 -0.003926 -0.008426 0.025816 5.61675 5.00393 20.48085 -0.019378 0.001551 0.012058 5.58978 3.22106 21.51759 -0.003926 -0.008426 0.025816 0.85724 4.95419 20.48501 0.012315 -0.003228 0.011978 0.90408 3.23692 21.55013 0.018228 -0.015836 0.014952 4.46248 0.00390 20.48501 0.012315 -0.003228 0.011978 4.50932 8.18722 21.55013 0.018228 -0.015836 0.014952 1.83439 6.08377 19.87087 0.005506 -0.010524 0.015800 1.76355 1.98948 21.71979 0.009041 0.009187 0.015559 5.43963 1.13348 19.87087 0.005506 -0.010524 0.015800 5.36879 6.93977 21.71979 0.009041 0.009187 0.015559 2.66740 6.01592 23.15209 -0.003047 -0.001985 0.006366 2.43501 3.20278 18.87180 -0.001177 -0.000960 -0.010568 6.27264 1.06562 23.15209 -0.003047 -0.001985 0.006366 6.04024 8.15308 18.87180 -0.001177 -0.000960 -0.010568 -0.68431 -0.31036 23.84299 -0.004178 0.004874 0.000559 0.43530 8.02035 18.88721 -0.005179 0.004440 -0.000140 2.92092 4.63994 23.84299 -0.004178 0.004874 0.000559 4.04053 3.07005 18.88721 -0.005179 0.004440 -0.000140 ----------------------------------------------------------------------------------- total drift: 0.005978 -0.000966 0.002981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8368194747 eV energy without entropy= -504.8368194747 energy(sigma->0) = -504.83681947 d Force = 0.1568430E-02[ 0.117E-02, 0.196E-02] d Energy = 0.1577762E-02-0.933E-05 d Force =-0.2418737E+02[-0.242E+02,-0.242E+02] d Ewald =-0.2418737E+02 0.799E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001578 1 .order -0.001568 -0.001963 -0.001174 (g-gl).g = 0.838E-02 g.g = 0.848E-02 gl.gl = 0.772E-02 g(Force) = 0.848E-02 g(Stress)= 0.000E+00 ortho =-0.190E-03 gamma = 1.08569 trial = 0.23737 opt step = 0.59049 (harmonic = 0.59049) maximal distance =0.01083492 next E = -504.837683 (d E = -0.00244) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8041777E-02 (-0.4164812E+00) number of electron 320.0000006 magnetization augmentation part 24.2817889 magnetization free energy = -0.499461916146E+03 energy without entropy= -0.499461916146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8243297E-02 (-0.8673451E-02) number of electron 320.0000006 magnetization augmentation part 24.2819559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 free energy = -0.499470159443E+03 energy without entropy= -0.499470159443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3615936E-03 (-0.1641685E-03) number of electron 320.0000006 magnetization augmentation part 24.2826542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0009 1.8366 free energy = -0.499469797850E+03 energy without entropy= -0.499469797850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3038246E-04 (-0.1065911E-03) number of electron 320.0000006 magnetization augmentation part 24.2827727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.1663 1.0686 1.0686 free energy = -0.499469767467E+03 energy without entropy= -0.499469767467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1498364E-04 (-0.2287168E-04) number of electron 320.0000006 magnetization augmentation part 24.2825243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.4128 1.0963 1.0963 0.8277 free energy = -0.499469782451E+03 energy without entropy= -0.499469782451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1118646E-04 (-0.2529051E-05) number of electron 320.0000006 magnetization augmentation part 24.2825894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.4612 1.3588 1.1578 0.9745 0.9745 free energy = -0.499469793637E+03 energy without entropy= -0.499469793637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1075735E-04 (-0.3723611E-06) number of electron 320.0000006 magnetization augmentation part 24.2825720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.6130 1.8793 1.1497 0.8633 1.0241 1.0241 free energy = -0.499469804395E+03 energy without entropy= -0.499469804395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1047170E-04 (-0.2540160E-06) number of electron 320.0000006 magnetization augmentation part 24.2825763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.6088 1.6155 1.6155 0.9614 0.9614 1.0418 1.0418 free energy = -0.499469814866E+03 energy without entropy= -0.499469814866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 442( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6824914E-05 (-0.6587641E-07) number of electron 320.0000006 magnetization augmentation part 24.2825763 magnetization free energy = -0.499469821691E+03 energy without entropy= -0.499469821691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6806 2 -41.6806 3 -44.6769 4 -44.6769 5-100.1378 6 -96.1633 7-100.1378 8 -96.1633 9 -79.8970 10 -75.8133 11 -79.8970 12 -75.8133 13 -80.2501 14 -75.4686 15 -80.2501 16 -75.4686 17 -79.4786 18 -76.2604 19 -79.4786 20 -76.2604 21 -79.8208 22 -76.0487 23 -79.8208 24 -76.0487 25 -78.5707 26 -77.1751 27 -78.5707 28 -77.1751 29 -78.5590 30 -76.7068 31 -78.5590 32 -76.7068 33 -77.5787 34 -77.3678 35 -77.5787 36 -77.3678 37 -80.8123 38 -80.7472 39 -80.8123 40 -80.7472 41 -80.7629 42 -80.6613 43 -80.7629 44 -80.6613 45 -81.5926 46 -79.9457 47 -81.5926 48 -79.9457 49 -42.5403 50 -39.3792 51 -42.5403 52 -39.3792 53 -42.3170 54 -40.7172 55 -42.3170 56 -40.7172 57 -42.3496 58 -39.9877 59 -42.3496 60 -39.9877 61 -42.1407 62 -39.8355 63 -42.1407 64 -39.8355 65 -41.4372 66 -39.7416 67 -41.4372 68 -39.7416 69 -40.0283 70 -41.1014 71 -40.0283 72 -41.1014 73 -43.7605 74 -44.2253 75 -43.7605 76 -44.2253 77 -44.1756 78 -44.1074 79 -44.1756 80 -44.1074 81 -44.1273 82 -44.1284 83 -44.1273 84 -44.1284 85 -43.5485 86 -44.1368 87 -43.5485 88 -44.1368 89 -45.3874 90 -43.3610 91 -45.3874 92 -43.3610 93 -45.4184 94 -43.2713 95 -45.4184 96 -43.2713 E-fermi : -1.7309 XC(G=0): -4.2259 alpha+bet : -3.1374 Fermi energy: -1.7309098727 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5939 2.00000 2 -28.5758 2.00000 3 -26.3000 2.00000 4 -26.2873 2.00000 5 -25.7616 2.00000 6 -25.6624 2.00000 7 -25.5687 2.00000 8 -25.4870 2.00000 9 -25.4813 2.00000 10 -25.2402 2.00000 11 -25.1268 2.00000 12 -25.0773 2.00000 13 -24.6779 2.00000 14 -24.6699 2.00000 15 -24.5759 2.00000 16 -24.5539 2.00000 17 -24.4419 2.00000 18 -24.4245 2.00000 19 -24.3974 2.00000 20 -24.3803 2.00000 21 -24.2065 2.00000 22 -24.1056 2.00000 23 -23.3668 2.00000 24 -23.3392 2.00000 25 -23.2627 2.00000 26 -23.2580 2.00000 27 -22.2228 2.00000 28 -22.2228 2.00000 29 -21.8975 2.00000 30 -21.8936 2.00000 31 -21.7223 2.00000 32 -21.6393 2.00000 33 -21.3892 2.00000 34 -21.2786 2.00000 35 -20.5164 2.00000 36 -20.4463 2.00000 37 -20.3874 2.00000 38 -20.3611 2.00000 39 -20.2417 2.00000 40 -20.1660 2.00000 41 -14.8884 2.00000 42 -14.5086 2.00000 43 -14.1310 2.00000 44 -14.1014 2.00000 45 -13.8983 2.00000 46 -13.7844 2.00000 47 -13.5234 2.00000 48 -13.1953 2.00000 49 -12.9887 2.00000 50 -12.8755 2.00000 51 -12.8731 2.00000 52 -12.8709 2.00000 53 -12.6565 2.00000 54 -12.6191 2.00000 55 -12.0770 2.00000 56 -11.9081 2.00000 57 -11.8588 2.00000 58 -11.7151 2.00000 59 -11.6700 2.00000 60 -11.3160 2.00000 61 -11.2696 2.00000 62 -11.2593 2.00000 63 -11.1307 2.00000 64 -10.9957 2.00000 65 -10.8759 2.00000 66 -10.8121 2.00000 67 -10.7840 2.00000 68 -10.7164 2.00000 69 -10.6145 2.00000 70 -10.5646 2.00000 71 -10.4244 2.00000 72 -10.3384 2.00000 73 -10.2387 2.00000 74 -10.1151 2.00000 75 -10.0760 2.00000 76 -10.0638 2.00000 77 -10.0531 2.00000 78 -9.8140 2.00000 79 -9.7912 2.00000 80 -9.7458 2.00000 81 -9.7116 2.00000 82 -9.6906 2.00000 83 -9.6480 2.00000 84 -9.5355 2.00000 85 -9.2163 2.00000 86 -8.9156 2.00000 87 -8.8274 2.00000 88 -8.7046 2.00000 89 -8.5690 2.00000 90 -8.5313 2.00000 91 -8.4952 2.00000 92 -8.4023 2.00000 93 -8.3883 2.00000 94 -8.3286 2.00000 95 -8.2923 2.00000 96 -8.2654 2.00000 97 -8.1635 2.00000 98 -8.1116 2.00000 99 -8.0338 2.00000 100 -8.0115 2.00000 101 -7.9868 2.00000 102 -7.9646 2.00000 103 -7.9561 2.00000 104 -7.9412 2.00000 105 -7.8860 2.00000 106 -7.8711 2.00000 107 -7.8018 2.00000 108 -7.8016 2.00000 109 -7.7698 2.00000 110 -7.5978 2.00000 111 -7.5854 2.00000 112 -7.5494 2.00000 113 -7.5374 2.00000 114 -7.3751 2.00000 115 -7.2570 2.00000 116 -7.0171 2.00000 117 -6.9071 2.00000 118 -6.8632 2.00000 119 -6.8513 2.00000 120 -6.8172 2.00000 121 -6.7540 2.00000 122 -6.7188 2.00000 123 -6.5949 2.00000 124 -6.5825 2.00000 125 -6.4081 2.00000 126 -6.3957 2.00000 127 -6.3051 2.00000 128 -6.2972 2.00000 129 -6.2466 2.00000 130 -6.1585 2.00000 131 -6.0995 2.00000 132 -6.0389 2.00000 133 -5.4565 2.00000 134 -5.4143 2.00000 135 -5.3883 2.00000 136 -5.2864 2.00000 137 -5.1409 2.00000 138 -5.0719 2.00000 139 -4.9444 2.00000 140 -4.8136 2.00000 141 -4.5938 2.00000 142 -4.5726 2.00000 143 -4.5263 2.00000 144 -4.3612 2.00000 145 -4.3577 2.00000 146 -4.2696 2.00000 147 -4.0258 2.00000 148 -4.0019 2.00000 149 -3.9330 2.00000 150 -3.9101 2.00000 151 -3.8169 2.00000 152 -3.8073 2.00000 153 -3.6160 2.00000 154 -3.5094 2.00000 155 -2.5586 2.00000 156 -2.5091 2.00000 157 -2.3749 2.00000 158 -2.2680 2.00000 159 -2.0805 2.00000 160 -2.0617 2.00000 161 -1.4283 0.00000 162 -0.1601 0.00000 163 0.0579 0.00000 164 0.4819 0.00000 165 1.0458 0.00000 166 1.2922 0.00000 167 1.6868 0.00000 168 1.8578 0.00000 169 1.9474 0.00000 170 1.9898 0.00000 171 2.0730 0.00000 172 2.3428 0.00000 173 2.4487 0.00000 174 2.4551 0.00000 175 2.6306 0.00000 176 2.7663 0.00000 177 2.8901 0.00000 178 2.8955 0.00000 179 2.9409 0.00000 180 2.9863 0.00000 181 3.0166 0.00000 182 3.1934 0.00000 183 3.2631 0.00000 184 3.3205 0.00000 185 3.4385 0.00000 186 3.4443 0.00000 187 3.5782 0.00000 188 3.6950 0.00000 189 3.7752 0.00000 190 3.7825 0.00000 191 3.8578 0.00000 192 3.9672 0.00000 193 4.1014 0.00000 194 4.1075 0.00000 195 4.1812 0.00000 196 4.2009 0.00000 197 4.2686 0.00000 198 4.4400 0.00000 199 4.4782 0.00000 200 4.5549 0.00000 201 4.7522 0.00000 202 5.0688 0.00000 203 5.0782 0.00000 204 5.0905 0.00000 205 5.1412 0.00000 206 5.1931 0.00000 207 5.1991 0.00000 208 5.2909 0.00000 209 5.3477 0.00000 210 5.3794 0.00000 211 5.4236 0.00000 212 5.4691 0.00000 213 5.5116 0.00000 214 5.5493 0.00000 215 5.6006 0.00000 216 5.6488 0.00000 217 5.6936 0.00000 218 5.7607 0.00000 219 5.7849 0.00000 220 5.7993 0.00000 221 5.8119 0.00000 222 5.9258 0.00000 223 5.9835 0.00000 224 6.0191 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5873 2.00000 2 -28.5782 2.00000 3 -26.2962 2.00000 4 -26.2898 2.00000 5 -25.7436 2.00000 6 -25.6970 2.00000 7 -25.5441 2.00000 8 -25.5054 2.00000 9 -25.4312 2.00000 10 -25.3121 2.00000 11 -25.1190 2.00000 12 -25.0952 2.00000 13 -24.7248 2.00000 14 -24.7137 2.00000 15 -24.5696 2.00000 16 -24.5585 2.00000 17 -24.5055 2.00000 18 -24.4894 2.00000 19 -24.2751 2.00000 20 -24.2434 2.00000 21 -24.1850 2.00000 22 -24.1087 2.00000 23 -23.3621 2.00000 24 -23.3484 2.00000 25 -23.2602 2.00000 26 -23.2581 2.00000 27 -22.2194 2.00000 28 -22.2190 2.00000 29 -21.9332 2.00000 30 -21.9315 2.00000 31 -21.6737 2.00000 32 -21.6325 2.00000 33 -21.3516 2.00000 34 -21.2991 2.00000 35 -20.4940 2.00000 36 -20.4555 2.00000 37 -20.3949 2.00000 38 -20.3846 2.00000 39 -20.2174 2.00000 40 -20.1801 2.00000 41 -14.8596 2.00000 42 -14.6880 2.00000 43 -14.1244 2.00000 44 -14.1083 2.00000 45 -13.9055 2.00000 46 -13.8345 2.00000 47 -13.3850 2.00000 48 -13.3041 2.00000 49 -13.1296 2.00000 50 -13.0896 2.00000 51 -12.8276 2.00000 52 -12.8084 2.00000 53 -12.6169 2.00000 54 -12.5550 2.00000 55 -12.0108 2.00000 56 -11.9867 2.00000 57 -11.6561 2.00000 58 -11.5704 2.00000 59 -11.5633 2.00000 60 -11.3229 2.00000 61 -11.2699 2.00000 62 -11.2504 2.00000 63 -11.0684 2.00000 64 -10.9849 2.00000 65 -10.8896 2.00000 66 -10.8725 2.00000 67 -10.8149 2.00000 68 -10.6912 2.00000 69 -10.5744 2.00000 70 -10.5298 2.00000 71 -10.3384 2.00000 72 -10.2892 2.00000 73 -10.1581 2.00000 74 -10.1304 2.00000 75 -10.1070 2.00000 76 -10.0764 2.00000 77 -10.0559 2.00000 78 -10.0101 2.00000 79 -9.7612 2.00000 80 -9.7389 2.00000 81 -9.7251 2.00000 82 -9.6499 2.00000 83 -9.5896 2.00000 84 -9.4966 2.00000 85 -9.1825 2.00000 86 -8.9567 2.00000 87 -8.8634 2.00000 88 -8.7428 2.00000 89 -8.6216 2.00000 90 -8.5838 2.00000 91 -8.3941 2.00000 92 -8.3879 2.00000 93 -8.3439 2.00000 94 -8.3361 2.00000 95 -8.2663 2.00000 96 -8.2457 2.00000 97 -8.1887 2.00000 98 -8.1466 2.00000 99 -8.1040 2.00000 100 -8.0711 2.00000 101 -8.0610 2.00000 102 -8.0217 2.00000 103 -8.0029 2.00000 104 -7.9010 2.00000 105 -7.8939 2.00000 106 -7.8375 2.00000 107 -7.8096 2.00000 108 -7.7380 2.00000 109 -7.6947 2.00000 110 -7.6237 2.00000 111 -7.5851 2.00000 112 -7.5811 2.00000 113 -7.5310 2.00000 114 -7.5309 2.00000 115 -7.1789 2.00000 116 -7.1094 2.00000 117 -6.9001 2.00000 118 -6.8934 2.00000 119 -6.8288 2.00000 120 -6.7736 2.00000 121 -6.7635 2.00000 122 -6.7388 2.00000 123 -6.5067 2.00000 124 -6.5023 2.00000 125 -6.4229 2.00000 126 -6.3990 2.00000 127 -6.3557 2.00000 128 -6.2723 2.00000 129 -6.2448 2.00000 130 -6.2406 2.00000 131 -6.1529 2.00000 132 -6.1318 2.00000 133 -5.4894 2.00000 134 -5.4617 2.00000 135 -5.3642 2.00000 136 -5.2923 2.00000 137 -5.1032 2.00000 138 -5.0676 2.00000 139 -4.9065 2.00000 140 -4.8559 2.00000 141 -4.5944 2.00000 142 -4.5832 2.00000 143 -4.4607 2.00000 144 -4.3952 2.00000 145 -4.3662 2.00000 146 -4.3362 2.00000 147 -4.0435 2.00000 148 -4.0382 2.00000 149 -3.9097 2.00000 150 -3.8797 2.00000 151 -3.8247 2.00000 152 -3.8201 2.00000 153 -3.5811 2.00000 154 -3.5269 2.00000 155 -2.5332 2.00000 156 -2.5101 2.00000 157 -2.3457 2.00000 158 -2.2927 2.00000 159 -2.0822 2.00000 160 -2.0733 2.00000 161 -1.0635 0.00000 162 -0.3283 0.00000 163 0.3944 0.00000 164 0.6185 0.00000 165 0.7535 0.00000 166 1.3081 0.00000 167 1.4683 0.00000 168 1.7095 0.00000 169 1.8852 0.00000 170 1.9585 0.00000 171 2.1830 0.00000 172 2.3476 0.00000 173 2.4573 0.00000 174 2.5158 0.00000 175 2.5799 0.00000 176 2.6981 0.00000 177 2.8664 0.00000 178 2.9070 0.00000 179 3.0195 0.00000 180 3.0710 0.00000 181 3.1033 0.00000 182 3.1610 0.00000 183 3.3288 0.00000 184 3.3529 0.00000 185 3.4318 0.00000 186 3.4831 0.00000 187 3.5264 0.00000 188 3.5405 0.00000 189 3.7724 0.00000 190 3.8811 0.00000 191 3.9722 0.00000 192 3.9930 0.00000 193 4.2428 0.00000 194 4.2711 0.00000 195 4.3373 0.00000 196 4.3782 0.00000 197 4.3799 0.00000 198 4.4769 0.00000 199 4.6296 0.00000 200 4.6410 0.00000 201 4.7448 0.00000 202 4.7780 0.00000 203 4.8784 0.00000 204 5.0076 0.00000 205 5.0421 0.00000 206 5.1069 0.00000 207 5.1256 0.00000 208 5.2440 0.00000 209 5.2551 0.00000 210 5.3369 0.00000 211 5.3899 0.00000 212 5.4024 0.00000 213 5.5647 0.00000 214 5.5830 0.00000 215 5.6665 0.00000 216 5.6877 0.00000 217 5.7373 0.00000 218 5.7585 0.00000 219 5.8074 0.00000 220 5.8134 0.00000 221 5.8579 0.00000 222 5.8813 0.00000 223 5.9923 0.00000 224 6.0354 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5849 2.00000 2 -28.5849 2.00000 3 -26.2934 2.00000 4 -26.2934 2.00000 5 -25.7081 2.00000 6 -25.7081 2.00000 7 -25.5879 2.00000 8 -25.5879 2.00000 9 -25.2737 2.00000 10 -25.2737 2.00000 11 -25.1386 2.00000 12 -25.1386 2.00000 13 -24.6722 2.00000 14 -24.6722 2.00000 15 -24.5650 2.00000 16 -24.5650 2.00000 17 -24.4320 2.00000 18 -24.4320 2.00000 19 -24.3900 2.00000 20 -24.3900 2.00000 21 -24.1519 2.00000 22 -24.1519 2.00000 23 -23.3535 2.00000 24 -23.3535 2.00000 25 -23.2603 2.00000 26 -23.2603 2.00000 27 -22.2228 2.00000 28 -22.2228 2.00000 29 -21.8966 2.00000 30 -21.8966 2.00000 31 -21.6797 2.00000 32 -21.6797 2.00000 33 -21.3377 2.00000 34 -21.3377 2.00000 35 -20.4778 2.00000 36 -20.4778 2.00000 37 -20.3732 2.00000 38 -20.3732 2.00000 39 -20.2046 2.00000 40 -20.2046 2.00000 41 -14.7475 2.00000 42 -14.7475 2.00000 43 -14.1126 2.00000 44 -14.1126 2.00000 45 -13.6742 2.00000 46 -13.6742 2.00000 47 -13.5005 2.00000 48 -13.5005 2.00000 49 -12.9468 2.00000 50 -12.9468 2.00000 51 -12.8457 2.00000 52 -12.8457 2.00000 53 -12.6827 2.00000 54 -12.6827 2.00000 55 -11.9514 2.00000 56 -11.9514 2.00000 57 -11.7319 2.00000 58 -11.7319 2.00000 59 -11.5382 2.00000 60 -11.5382 2.00000 61 -11.2733 2.00000 62 -11.2733 2.00000 63 -11.0317 2.00000 64 -11.0317 2.00000 65 -10.8678 2.00000 66 -10.8678 2.00000 67 -10.8022 2.00000 68 -10.8022 2.00000 69 -10.5783 2.00000 70 -10.5783 2.00000 71 -10.3748 2.00000 72 -10.3748 2.00000 73 -10.1456 2.00000 74 -10.1456 2.00000 75 -10.0940 2.00000 76 -10.0940 2.00000 77 -9.8832 2.00000 78 -9.8832 2.00000 79 -9.7937 2.00000 80 -9.7937 2.00000 81 -9.6917 2.00000 82 -9.6917 2.00000 83 -9.6158 2.00000 84 -9.6158 2.00000 85 -9.0485 2.00000 86 -9.0485 2.00000 87 -8.7387 2.00000 88 -8.7387 2.00000 89 -8.5483 2.00000 90 -8.5483 2.00000 91 -8.4881 2.00000 92 -8.4881 2.00000 93 -8.3409 2.00000 94 -8.3409 2.00000 95 -8.2424 2.00000 96 -8.2424 2.00000 97 -8.1785 2.00000 98 -8.1785 2.00000 99 -8.0572 2.00000 100 -8.0572 2.00000 101 -8.0202 2.00000 102 -8.0202 2.00000 103 -7.8956 2.00000 104 -7.8956 2.00000 105 -7.8207 2.00000 106 -7.8207 2.00000 107 -7.7792 2.00000 108 -7.7792 2.00000 109 -7.6791 2.00000 110 -7.6791 2.00000 111 -7.5637 2.00000 112 -7.5637 2.00000 113 -7.5243 2.00000 114 -7.5243 2.00000 115 -7.1752 2.00000 116 -7.1752 2.00000 117 -6.9308 2.00000 118 -6.9308 2.00000 119 -6.8124 2.00000 120 -6.8124 2.00000 121 -6.7483 2.00000 122 -6.7483 2.00000 123 -6.5156 2.00000 124 -6.5156 2.00000 125 -6.3768 2.00000 126 -6.3768 2.00000 127 -6.2803 2.00000 128 -6.2803 2.00000 129 -6.2529 2.00000 130 -6.2529 2.00000 131 -6.0753 2.00000 132 -6.0753 2.00000 133 -5.4127 2.00000 134 -5.4127 2.00000 135 -5.3390 2.00000 136 -5.3390 2.00000 137 -5.1145 2.00000 138 -5.1145 2.00000 139 -4.8695 2.00000 140 -4.8695 2.00000 141 -4.5678 2.00000 142 -4.5678 2.00000 143 -4.4174 2.00000 144 -4.4174 2.00000 145 -4.3671 2.00000 146 -4.3671 2.00000 147 -4.0304 2.00000 148 -4.0304 2.00000 149 -3.8902 2.00000 150 -3.8902 2.00000 151 -3.8397 2.00000 152 -3.8397 2.00000 153 -3.5582 2.00000 154 -3.5582 2.00000 155 -2.5265 2.00000 156 -2.5265 2.00000 157 -2.3213 2.00000 158 -2.3213 2.00000 159 -2.0759 2.00000 160 -2.0759 2.00000 161 -0.9821 0.00000 162 -0.9821 0.00000 163 0.4507 0.00000 164 0.4507 0.00000 165 1.3067 0.00000 166 1.3067 0.00000 167 1.6096 0.00000 168 1.6096 0.00000 169 2.0020 0.00000 170 2.0020 0.00000 171 2.2232 0.00000 172 2.2232 0.00000 173 2.5356 0.00000 174 2.5356 0.00000 175 2.6622 0.00000 176 2.6622 0.00000 177 2.8810 0.00000 178 2.8810 0.00000 179 2.9672 0.00000 180 2.9672 0.00000 181 3.0896 0.00000 182 3.0896 0.00000 183 3.2130 0.00000 184 3.2130 0.00000 185 3.4793 0.00000 186 3.4793 0.00000 187 3.5630 0.00000 188 3.5630 0.00000 189 3.7017 0.00000 190 3.7017 0.00000 191 3.8864 0.00000 192 3.8864 0.00000 193 4.2771 0.00000 194 4.2771 0.00000 195 4.3716 0.00000 196 4.3716 0.00000 197 4.4688 0.00000 198 4.4688 0.00000 199 4.6048 0.00000 200 4.6048 0.00000 201 4.8357 0.00000 202 4.8357 0.00000 203 4.9088 0.00000 204 4.9088 0.00000 205 5.0009 0.00000 206 5.0009 0.00000 207 5.2234 0.00000 208 5.2234 0.00000 209 5.2888 0.00000 210 5.2888 0.00000 211 5.4486 0.00000 212 5.4486 0.00000 213 5.5001 0.00000 214 5.5001 0.00000 215 5.5980 0.00000 216 5.5980 0.00000 217 5.7528 0.00000 218 5.7528 0.00000 219 5.8964 0.00000 220 5.8964 0.00000 221 5.9427 0.00000 222 5.9427 0.00000 223 6.0475 0.00000 224 6.0475 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5828 2.00000 2 -28.5827 2.00000 3 -26.2938 2.00000 4 -26.2917 2.00000 5 -25.7015 2.00000 6 -25.6891 2.00000 7 -25.6142 2.00000 8 -25.6026 2.00000 9 -25.2623 2.00000 10 -25.2568 2.00000 11 -25.1627 2.00000 12 -25.1530 2.00000 13 -24.7336 2.00000 14 -24.7245 2.00000 15 -24.5651 2.00000 16 -24.5630 2.00000 17 -24.5024 2.00000 18 -24.4868 2.00000 19 -24.2630 2.00000 20 -24.2590 2.00000 21 -24.1414 2.00000 22 -24.1406 2.00000 23 -23.3609 2.00000 24 -23.3489 2.00000 25 -23.2601 2.00000 26 -23.2593 2.00000 27 -22.2202 2.00000 28 -22.2184 2.00000 29 -21.9405 2.00000 30 -21.9292 2.00000 31 -21.6663 2.00000 32 -21.6278 2.00000 33 -21.3539 2.00000 34 -21.3034 2.00000 35 -20.4978 2.00000 36 -20.4535 2.00000 37 -20.3893 2.00000 38 -20.3882 2.00000 39 -20.2256 2.00000 40 -20.1720 2.00000 41 -14.8003 2.00000 42 -14.7831 2.00000 43 -14.1185 2.00000 44 -14.1079 2.00000 45 -13.7853 2.00000 46 -13.7744 2.00000 47 -13.4455 2.00000 48 -13.4311 2.00000 49 -13.1314 2.00000 50 -13.0967 2.00000 51 -12.8436 2.00000 52 -12.8151 2.00000 53 -12.5954 2.00000 54 -12.5819 2.00000 55 -11.9139 2.00000 56 -11.8286 2.00000 57 -11.7403 2.00000 58 -11.7121 2.00000 59 -11.5078 2.00000 60 -11.3508 2.00000 61 -11.3142 2.00000 62 -11.1792 2.00000 63 -11.0530 2.00000 64 -10.9931 2.00000 65 -10.9146 2.00000 66 -10.8743 2.00000 67 -10.8292 2.00000 68 -10.7159 2.00000 69 -10.6270 2.00000 70 -10.4355 2.00000 71 -10.3300 2.00000 72 -10.2501 2.00000 73 -10.1491 2.00000 74 -10.1429 2.00000 75 -10.0975 2.00000 76 -10.0642 2.00000 77 -10.0508 2.00000 78 -10.0095 2.00000 79 -9.7503 2.00000 80 -9.7435 2.00000 81 -9.6901 2.00000 82 -9.6882 2.00000 83 -9.5800 2.00000 84 -9.5670 2.00000 85 -9.1355 2.00000 86 -9.0879 2.00000 87 -8.7849 2.00000 88 -8.7832 2.00000 89 -8.6648 2.00000 90 -8.5977 2.00000 91 -8.3981 2.00000 92 -8.3682 2.00000 93 -8.3399 2.00000 94 -8.3173 2.00000 95 -8.2658 2.00000 96 -8.2336 2.00000 97 -8.1896 2.00000 98 -8.1721 2.00000 99 -8.1452 2.00000 100 -8.1117 2.00000 101 -8.0381 2.00000 102 -8.0212 2.00000 103 -7.9224 2.00000 104 -7.8993 2.00000 105 -7.8203 2.00000 106 -7.8200 2.00000 107 -7.7292 2.00000 108 -7.7075 2.00000 109 -7.7026 2.00000 110 -7.6414 2.00000 111 -7.6234 2.00000 112 -7.5644 2.00000 113 -7.5364 2.00000 114 -7.4912 2.00000 115 -7.2703 2.00000 116 -7.1080 2.00000 117 -7.0422 2.00000 118 -6.8524 2.00000 119 -6.8235 2.00000 120 -6.7760 2.00000 121 -6.7641 2.00000 122 -6.7189 2.00000 123 -6.5402 2.00000 124 -6.4442 2.00000 125 -6.4348 2.00000 126 -6.3684 2.00000 127 -6.3666 2.00000 128 -6.2940 2.00000 129 -6.2507 2.00000 130 -6.2458 2.00000 131 -6.1407 2.00000 132 -6.1348 2.00000 133 -5.5178 2.00000 134 -5.4272 2.00000 135 -5.3523 2.00000 136 -5.2774 2.00000 137 -5.0939 2.00000 138 -5.0705 2.00000 139 -4.9228 2.00000 140 -4.8715 2.00000 141 -4.6075 2.00000 142 -4.5263 2.00000 143 -4.4923 2.00000 144 -4.4235 2.00000 145 -4.3433 2.00000 146 -4.3390 2.00000 147 -4.0350 2.00000 148 -4.0314 2.00000 149 -3.9341 2.00000 150 -3.8702 2.00000 151 -3.8301 2.00000 152 -3.8280 2.00000 153 -3.5669 2.00000 154 -3.5276 2.00000 155 -2.5396 2.00000 156 -2.5108 2.00000 157 -2.3605 2.00000 158 -2.2736 2.00000 159 -2.0892 2.00000 160 -2.0623 2.00000 161 -0.7313 0.00000 162 -0.6850 0.00000 163 0.3252 0.00000 164 0.3602 0.00000 165 1.0614 0.00000 166 1.0756 0.00000 167 1.5705 0.00000 168 1.7493 0.00000 169 2.0579 0.00000 170 2.1075 0.00000 171 2.2575 0.00000 172 2.3747 0.00000 173 2.4155 0.00000 174 2.5483 0.00000 175 2.7143 0.00000 176 2.7407 0.00000 177 2.8091 0.00000 178 2.9148 0.00000 179 3.0568 0.00000 180 3.1074 0.00000 181 3.1124 0.00000 182 3.1558 0.00000 183 3.2718 0.00000 184 3.3263 0.00000 185 3.3672 0.00000 186 3.4767 0.00000 187 3.5245 0.00000 188 3.5747 0.00000 189 3.6554 0.00000 190 3.7075 0.00000 191 3.9491 0.00000 192 3.9809 0.00000 193 4.1536 0.00000 194 4.1617 0.00000 195 4.2951 0.00000 196 4.4038 0.00000 197 4.5316 0.00000 198 4.5399 0.00000 199 4.6566 0.00000 200 4.6781 0.00000 201 4.7840 0.00000 202 4.8117 0.00000 203 4.8600 0.00000 204 4.9277 0.00000 205 4.9313 0.00000 206 4.9922 0.00000 207 5.1009 0.00000 208 5.1672 0.00000 209 5.1749 0.00000 210 5.3245 0.00000 211 5.4307 0.00000 212 5.4641 0.00000 213 5.5534 0.00000 214 5.5746 0.00000 215 5.6027 0.00000 216 5.6243 0.00000 217 5.6482 0.00000 218 5.7132 0.00000 219 5.7654 0.00000 220 5.8228 0.00000 221 5.8459 0.00000 222 5.9027 0.00000 223 5.9120 0.00000 224 5.9512 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.980 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.568 -0.001 -0.002 0.006 0.023 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.009 -0.041 0.025 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.019 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.041 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.003 0.015 -0.006 0.025 -0.002 0.003 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.014 -0.005 0.008 -0.018 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.019 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288812 Edisp (eV): -5.36794 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80002.90197 80453.11345-86986.44901 -370.87113 356.53956 341.17239 Hartree 84777.04545 85116.04897-79189.02722 -205.62216 168.65508 206.24461 E(xc) -1470.84977 -1470.15559 -1473.64015 -0.83090 0.99904 0.92194 Local ************************161811.06960 548.07414 -485.98426 -521.21120 n-local -843.31065 -834.53827 -857.26384 -2.31550 0.25027 0.74071 augment 207.52264 208.27127 219.88555 1.81513 -2.57466 -1.56647 Kinetic 6076.71689 6072.61398 6265.87976 30.00296 -37.60159 -26.53309 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83212 -6.69499 -5.94487 0.12807 -0.08397 -0.02009 ------------------------------------------------------------------------------------- Total 3.42781 0.67457 -2.75153 0.38062 0.19946 -0.25120 in kB 2.95889 0.58229 -2.37513 0.32855 0.17218 -0.21684 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.435E+01 0.294E+00 0.147E+03 -.351E+01 0.343E-01 -.148E+03 -.886E+00 -.344E+00 0.139E+01 -.490E-04 -.218E-04 0.522E-04 0.435E+01 0.294E+00 0.147E+03 -.351E+01 0.343E-01 -.148E+03 -.886E+00 -.344E+00 0.139E+01 -.490E-04 -.218E-04 0.522E-04 -.224E+01 0.117E+01 -.284E+03 0.205E+01 -.179E+01 0.283E+03 0.193E+00 0.621E+00 0.109E+01 -.456E-04 -.126E-04 -.963E-03 -.224E+01 0.117E+01 -.284E+03 0.205E+01 -.179E+01 0.283E+03 0.193E+00 0.621E+00 0.109E+01 -.456E-04 -.126E-04 -.963E-03 -.621E+01 -.420E+01 -.293E+03 0.518E+01 0.582E+01 0.288E+03 0.105E+01 -.165E+01 0.591E+01 -.316E-04 -.652E-04 0.145E-03 0.205E+01 0.383E+01 0.996E+03 -.314E+01 -.670E+01 -.100E+04 0.115E+01 0.299E+01 0.559E+01 0.956E-04 -.280E-03 -.154E-02 -.621E+01 -.420E+01 -.293E+03 0.518E+01 0.582E+01 0.288E+03 0.105E+01 -.165E+01 0.591E+01 -.316E-04 -.652E-04 0.145E-03 0.205E+01 0.383E+01 0.996E+03 -.314E+01 -.670E+01 -.100E+04 0.115E+01 0.299E+01 0.559E+01 0.956E-04 -.280E-03 -.154E-02 -.188E+03 0.115E+03 -.196E+03 0.223E+03 -.137E+03 0.187E+03 -.358E+02 0.223E+02 0.894E+01 0.399E-04 0.143E-04 0.353E-03 0.209E+03 -.138E+03 0.116E+04 -.242E+03 0.162E+03 -.118E+04 0.331E+02 -.248E+02 0.214E+02 0.180E-03 -.291E-03 -.184E-02 -.188E+03 0.115E+03 -.196E+03 0.223E+03 -.137E+03 0.187E+03 -.358E+02 0.223E+02 0.894E+01 0.399E-04 0.143E-04 0.353E-03 0.209E+03 -.138E+03 0.116E+04 -.242E+03 0.162E+03 -.118E+04 0.331E+02 -.248E+02 0.214E+02 0.180E-03 -.291E-03 -.184E-02 -.535E+01 -.842E+02 -.873E+03 0.617E+01 0.944E+02 0.904E+03 -.817E+00 -.102E+02 -.306E+02 0.523E-04 0.706E-04 -.132E-02 -.222E+02 0.237E+03 0.125E+04 0.266E+02 -.280E+03 -.128E+04 -.438E+01 0.427E+02 0.317E+02 -.917E-04 -.461E-04 -.228E-02 -.535E+01 -.842E+02 -.873E+03 0.617E+01 0.944E+02 0.904E+03 -.817E+00 -.102E+02 -.306E+02 0.523E-04 0.706E-04 -.132E-02 -.222E+02 0.237E+03 0.125E+04 0.266E+02 -.280E+03 -.128E+04 -.438E+01 0.427E+02 0.317E+02 -.917E-04 -.461E-04 -.228E-02 -.484E+01 -.208E+03 0.210E+02 0.542E+01 0.250E+03 -.508E+02 -.578E+00 -.416E+02 0.297E+02 0.107E-03 0.150E-03 0.762E-03 0.658E+02 0.987E+02 0.473E+03 -.718E+02 -.112E+03 -.442E+03 0.596E+01 0.134E+02 -.302E+02 0.900E-04 -.375E-05 -.719E-03 -.484E+01 -.208E+03 0.210E+02 0.542E+01 0.250E+03 -.508E+02 -.578E+00 -.416E+02 0.297E+02 0.107E-03 0.150E-03 0.762E-03 0.658E+02 0.987E+02 0.473E+03 -.718E+02 -.112E+03 -.442E+03 0.596E+01 0.134E+02 -.302E+02 0.900E-04 -.375E-05 -.719E-03 0.176E+03 0.140E+03 -.215E+03 -.210E+03 -.166E+03 0.205E+03 0.346E+02 0.261E+02 0.100E+02 -.683E-04 -.138E-03 0.307E-03 -.232E+03 -.108E+03 0.104E+04 0.265E+03 0.128E+03 -.104E+04 -.337E+02 -.204E+02 0.716E+01 -.367E-03 -.187E-03 -.178E-02 0.176E+03 0.140E+03 -.215E+03 -.210E+03 -.166E+03 0.205E+03 0.346E+02 0.261E+02 0.100E+02 -.683E-04 -.138E-03 0.307E-03 -.232E+03 -.108E+03 0.104E+04 0.265E+03 0.128E+03 -.104E+04 -.337E+02 -.204E+02 0.716E+01 -.367E-03 -.187E-03 -.178E-02 -.844E+01 -.165E+02 0.198E+03 -.519E+01 0.952E+01 -.233E+03 0.137E+02 0.698E+01 0.351E+02 0.564E-04 0.554E-04 0.108E-02 0.219E+02 0.248E+02 0.610E+03 -.132E+02 -.356E+02 -.582E+03 -.878E+01 0.108E+02 -.279E+02 -.797E-04 0.633E-04 -.481E-03 -.844E+01 -.165E+02 0.198E+03 -.519E+01 0.952E+01 -.233E+03 0.137E+02 0.698E+01 0.351E+02 0.564E-04 0.554E-04 0.108E-02 0.219E+02 0.248E+02 0.610E+03 -.132E+02 -.356E+02 -.582E+03 -.878E+01 0.108E+02 -.279E+02 -.797E-04 0.633E-04 -.481E-03 -.327E+02 0.444E+02 0.977E+02 0.667E+02 -.588E+02 -.768E+02 -.339E+02 0.144E+02 -.209E+02 -.845E-04 0.253E-04 0.105E-02 0.484E+02 -.542E+02 0.760E+03 -.734E+02 0.632E+02 -.751E+03 0.250E+02 -.901E+01 -.868E+01 0.140E-03 -.420E-04 -.913E-03 -.327E+02 0.444E+02 0.977E+02 0.667E+02 -.588E+02 -.768E+02 -.339E+02 0.144E+02 -.209E+02 -.845E-04 0.253E-04 0.105E-02 0.484E+02 -.542E+02 0.760E+03 -.734E+02 0.632E+02 -.751E+03 0.250E+02 -.901E+01 -.868E+01 0.140E-03 -.420E-04 -.913E-03 0.534E+02 -.301E+02 0.179E+03 -.752E+02 0.410E+02 -.150E+03 0.218E+02 -.109E+02 -.290E+02 -.184E-03 -.191E-03 0.673E-03 -.540E+02 -.129E+02 0.508E+03 0.397E+02 0.771E-01 -.481E+03 0.144E+02 0.129E+02 -.267E+02 -.135E-03 -.224E-04 -.662E-04 0.534E+02 -.301E+02 0.179E+03 -.752E+02 0.410E+02 -.150E+03 0.218E+02 -.109E+02 -.290E+02 -.184E-03 -.191E-03 0.673E-03 -.540E+02 -.129E+02 0.508E+03 0.397E+02 0.771E-01 -.481E+03 0.144E+02 0.129E+02 -.267E+02 -.135E-03 -.224E-04 -.662E-04 -.746E+00 -.457E+01 -.777E+03 -.167E+02 0.641E+01 0.805E+03 0.175E+02 -.182E+01 -.281E+02 0.957E-04 0.382E-04 -.185E-02 0.386E+02 0.720E-01 -.109E+04 -.583E+02 0.160E+02 0.112E+04 0.197E+02 -.161E+02 -.296E+02 0.162E-03 -.223E-03 -.393E-02 -.746E+00 -.457E+01 -.777E+03 -.167E+02 0.641E+01 0.805E+03 0.175E+02 -.182E+01 -.281E+02 0.957E-04 0.382E-04 -.185E-02 0.386E+02 0.720E-01 -.109E+04 -.583E+02 0.160E+02 0.112E+04 0.197E+02 -.161E+02 -.296E+02 0.162E-03 -.223E-03 -.393E-02 0.115E+01 -.139E+01 -.769E+03 0.159E+02 0.410E+01 0.796E+03 -.171E+02 -.266E+01 -.268E+02 -.118E-03 -.521E-04 -.187E-02 -.346E+02 0.108E+02 -.109E+04 0.560E+02 0.712E+01 0.112E+04 -.215E+02 -.179E+02 -.266E+02 -.246E-03 0.562E-04 -.358E-02 0.115E+01 -.139E+01 -.769E+03 0.159E+02 0.410E+01 0.796E+03 -.171E+02 -.266E+01 -.268E+02 -.118E-03 -.521E-04 -.187E-02 -.346E+02 0.108E+02 -.109E+04 0.560E+02 0.712E+01 0.112E+04 -.215E+02 -.179E+02 -.266E+02 -.246E-03 0.562E-04 -.358E-02 -.457E+02 -.148E+02 -.112E+04 0.804E+02 0.906E+01 0.109E+04 -.347E+02 0.570E+01 0.236E+02 -.733E-03 0.100E-04 -.505E-02 0.479E+01 -.699E+01 -.401E+03 -.335E+01 0.214E+02 0.427E+03 -.143E+01 -.145E+02 -.254E+02 -.301E-04 -.187E-04 -.243E-03 -.457E+02 -.148E+02 -.112E+04 0.804E+02 0.906E+01 0.109E+04 -.347E+02 0.570E+01 0.236E+02 -.733E-03 0.100E-04 -.505E-02 0.479E+01 -.699E+01 -.401E+03 -.335E+01 0.214E+02 0.427E+03 -.143E+01 -.145E+02 -.254E+02 -.301E-04 -.187E-04 -.243E-03 0.114E+02 -.545E+02 -.233E+02 -.134E+02 0.610E+02 0.282E+02 0.202E+01 -.647E+01 -.492E+01 0.491E-05 0.180E-04 0.186E-03 0.215E+01 0.120E+02 0.172E+03 -.404E+00 -.148E+02 -.177E+03 -.176E+01 0.283E+01 0.417E+01 -.964E-05 0.218E-05 -.198E-03 0.114E+02 -.545E+02 -.233E+02 -.134E+02 0.610E+02 0.282E+02 0.202E+01 -.647E+01 -.492E+01 0.491E-05 0.180E-04 0.186E-03 0.215E+01 0.120E+02 0.172E+03 -.404E+00 -.148E+02 -.177E+03 -.176E+01 0.283E+01 0.417E+01 -.964E-05 0.218E-05 -.198E-03 -.489E+02 0.277E+02 -.566E+01 0.550E+02 -.319E+02 0.914E+01 -.612E+01 0.425E+01 -.345E+01 0.334E-04 0.413E-05 0.183E-03 0.421E+02 -.243E+02 0.147E+03 -.476E+02 0.294E+02 -.150E+03 0.542E+01 -.501E+01 0.299E+01 -.309E-04 0.316E-04 -.161E-03 -.489E+02 0.277E+02 -.566E+01 0.550E+02 -.319E+02 0.914E+01 -.612E+01 0.425E+01 -.345E+01 0.334E-04 0.413E-05 0.183E-03 0.421E+02 -.243E+02 0.147E+03 -.476E+02 0.294E+02 -.150E+03 0.542E+01 -.501E+01 0.299E+01 -.309E-04 0.316E-04 -.161E-03 0.569E+02 0.454E+02 0.689E+02 -.628E+02 -.498E+02 -.729E+02 0.590E+01 0.438E+01 0.394E+01 -.711E-05 0.779E-06 0.121E-03 -.364E+02 -.232E+02 0.113E+03 0.427E+02 0.270E+02 -.112E+03 -.629E+01 -.380E+01 -.617E+00 0.911E-04 0.455E-04 -.148E-03 0.569E+02 0.454E+02 0.689E+02 -.628E+02 -.498E+02 -.729E+02 0.590E+01 0.438E+01 0.394E+01 -.711E-05 0.779E-06 0.121E-03 -.364E+02 -.232E+02 0.113E+03 0.427E+02 0.270E+02 -.112E+03 -.629E+01 -.380E+01 -.617E+00 0.911E-04 0.455E-04 -.148E-03 0.243E+02 -.612E+02 0.168E+02 -.270E+02 0.688E+02 -.168E+02 0.265E+01 -.765E+01 -.154E-01 -.137E-04 -.242E-04 0.178E-03 -.113E+02 0.251E+02 0.191E+03 0.121E+02 -.308E+02 -.195E+03 -.858E+00 0.570E+01 0.450E+01 0.834E-05 -.273E-04 -.273E-03 0.243E+02 -.612E+02 0.168E+02 -.270E+02 0.688E+02 -.168E+02 0.265E+01 -.765E+01 -.154E-01 -.137E-04 -.242E-04 0.178E-03 -.113E+02 0.251E+02 0.191E+03 0.121E+02 -.308E+02 -.195E+03 -.858E+00 0.570E+01 0.450E+01 0.834E-05 -.273E-04 -.273E-03 -.701E+02 -.151E+02 0.687E+02 0.777E+02 0.159E+02 -.713E+02 -.753E+01 -.776E+00 0.255E+01 -.231E-04 -.181E-04 0.918E-04 -.157E+00 -.354E+01 0.159E+03 -.305E+01 0.410E+01 -.164E+03 0.320E+01 -.557E+00 0.458E+01 -.276E-04 -.823E-05 -.149E-03 -.701E+02 -.151E+02 0.687E+02 0.777E+02 0.159E+02 -.713E+02 -.753E+01 -.776E+00 0.255E+01 -.231E-04 -.181E-04 0.918E-04 -.157E+00 -.354E+01 0.159E+03 -.305E+01 0.410E+01 -.164E+03 0.320E+01 -.557E+00 0.458E+01 -.276E-04 -.823E-05 -.149E-03 0.281E+02 0.263E+02 0.808E+02 -.301E+02 -.301E+02 -.845E+02 0.207E+01 0.382E+01 0.368E+01 -.229E-04 -.439E-04 0.103E-04 -.608E+02 -.332E+02 0.114E+03 0.677E+02 0.370E+02 -.115E+03 -.692E+01 -.375E+01 0.169E+01 0.269E-04 0.274E-04 -.495E-04 0.281E+02 0.263E+02 0.808E+02 -.301E+02 -.301E+02 -.845E+02 0.207E+01 0.382E+01 0.368E+01 -.229E-04 -.439E-04 0.103E-04 -.608E+02 -.332E+02 0.114E+03 0.677E+02 0.370E+02 -.115E+03 -.692E+01 -.375E+01 0.169E+01 0.269E-04 0.274E-04 -.495E-04 0.219E+01 -.202E+02 -.446E+02 -.330E+01 0.244E+02 0.390E+02 0.113E+01 -.423E+01 0.556E+01 -.674E-05 0.148E-04 -.139E-03 0.190E+02 0.612E+02 -.144E+03 -.195E+02 -.684E+02 0.141E+03 0.514E+00 0.709E+01 0.279E+01 0.191E-04 -.168E-04 -.552E-03 0.219E+01 -.202E+02 -.446E+02 -.330E+01 0.244E+02 0.390E+02 0.113E+01 -.423E+01 0.556E+01 -.674E-05 0.148E-04 -.139E-03 0.190E+02 0.612E+02 -.144E+03 -.195E+02 -.684E+02 0.141E+03 0.514E+00 0.709E+01 0.279E+01 0.191E-04 -.168E-04 -.552E-03 -.489E+02 0.143E+02 -.106E+03 0.550E+02 -.183E+02 0.105E+03 -.614E+01 0.401E+01 0.145E+01 0.219E-04 -.444E-05 -.268E-03 -.483E+02 -.200E+02 -.148E+03 0.544E+02 0.224E+02 0.145E+03 -.618E+01 -.242E+01 0.317E+01 0.237E-04 -.177E-04 -.541E-03 -.489E+02 0.143E+02 -.106E+03 0.550E+02 -.183E+02 0.105E+03 -.614E+01 0.401E+01 0.145E+01 0.219E-04 -.444E-05 -.268E-03 -.483E+02 -.200E+02 -.148E+03 0.544E+02 0.224E+02 0.145E+03 -.618E+01 -.242E+01 0.317E+01 0.237E-04 -.177E-04 -.541E-03 0.478E+02 0.151E+02 -.105E+03 -.539E+02 -.192E+02 0.104E+03 0.606E+01 0.404E+01 0.142E+01 -.940E-05 -.823E-05 -.257E-03 0.511E+02 -.174E+02 -.148E+03 -.575E+02 0.197E+02 0.144E+03 0.641E+01 -.228E+01 0.323E+01 -.116E-04 0.224E-04 -.515E-03 0.478E+02 0.151E+02 -.105E+03 -.539E+02 -.192E+02 0.104E+03 0.606E+01 0.404E+01 0.142E+01 -.940E-05 -.823E-05 -.257E-03 0.511E+02 -.174E+02 -.148E+03 -.575E+02 0.197E+02 0.144E+03 0.641E+01 -.228E+01 0.323E+01 -.116E-04 0.224E-04 -.515E-03 -.300E+01 -.147E+02 -.436E+02 0.414E+01 0.185E+02 0.383E+02 -.115E+01 -.383E+01 0.538E+01 -.321E-05 0.209E-05 -.152E-03 -.136E+02 0.667E+02 -.156E+03 0.137E+02 -.742E+02 0.154E+03 -.139E+00 0.750E+01 0.198E+01 -.173E-04 0.445E-04 -.580E-03 -.300E+01 -.147E+02 -.436E+02 0.414E+01 0.185E+02 0.383E+02 -.115E+01 -.383E+01 0.538E+01 -.321E-05 0.209E-05 -.152E-03 -.136E+02 0.667E+02 -.156E+03 0.137E+02 -.742E+02 0.154E+03 -.139E+00 0.750E+01 0.198E+01 -.173E-04 0.445E-04 -.580E-03 0.430E+02 -.687E+02 -.193E+03 -.476E+02 0.757E+02 0.194E+03 0.455E+01 -.703E+01 -.124E+00 -.483E-04 -.137E-04 -.857E-03 0.394E+02 0.107E+02 -.304E+01 -.461E+02 -.122E+02 -.116E+01 0.668E+01 0.152E+01 0.415E+01 -.796E-05 0.345E-05 0.383E-04 0.430E+02 -.687E+02 -.193E+03 -.476E+02 0.757E+02 0.194E+03 0.455E+01 -.703E+01 -.124E+00 -.483E-04 -.137E-04 -.857E-03 0.394E+02 0.107E+02 -.304E+01 -.461E+02 -.122E+02 -.116E+01 0.668E+01 0.152E+01 0.415E+01 -.796E-05 0.345E-05 0.383E-04 0.244E+02 0.471E+02 -.248E+03 -.269E+02 -.521E+02 0.254E+03 0.248E+01 0.510E+01 -.625E+01 -.575E-04 -.679E-05 -.857E-03 -.331E+02 0.205E+02 -.625E+01 0.394E+02 -.230E+02 0.228E+01 -.631E+01 0.257E+01 0.394E+01 0.237E-05 -.181E-04 0.467E-04 0.244E+02 0.471E+02 -.248E+03 -.269E+02 -.521E+02 0.254E+03 0.248E+01 0.510E+01 -.625E+01 -.575E-04 -.679E-05 -.857E-03 -.331E+02 0.205E+02 -.625E+01 0.394E+02 -.230E+02 0.228E+01 -.631E+01 0.257E+01 0.394E+01 0.237E-05 -.181E-04 0.467E-04 ----------------------------------------------------------------------------------------------- 0.114E+02 0.165E+02 0.166E+03 0.711E-13 0.252E-12 -.737E-11 -.114E+02 -.165E+02 -.166E+03 -.262E-02 -.220E-02 -.577E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10495 -0.17246 15.16308 -0.037406 -0.007462 0.001048 3.50028 4.77783 15.16308 -0.037406 -0.007462 0.001048 6.85464 9.15141 21.22062 -0.000733 -0.000265 0.001999 3.24940 4.20112 21.22062 -0.000733 -0.000265 0.001999 3.19523 8.18935 19.00160 0.017948 -0.043266 -0.016132 3.96741 1.47850 12.70070 0.063683 0.126387 -0.020131 6.80047 3.23905 19.00160 0.017948 -0.043266 -0.016132 0.36218 6.42879 12.70070 0.063683 0.126387 -0.020131 0.82972 2.43335 18.81576 -0.021047 0.024640 0.012315 6.47747 7.34137 12.30388 0.030541 -0.044754 0.029868 4.43495 7.38364 18.81576 -0.021047 0.024640 0.012315 2.87224 2.39107 12.30388 0.030541 -0.044754 0.029868 3.22926 8.70732 20.48653 0.005486 0.006286 0.009266 4.09549 0.29021 11.88987 0.008721 -0.035332 0.027915 6.83450 3.75703 20.48653 0.005486 0.006286 0.009266 0.49026 5.24051 11.88987 0.008721 -0.035332 0.027915 3.13274 9.36153 18.15916 0.019612 0.015718 -0.001987 3.67827 1.01228 14.17267 -0.015209 -0.000681 0.008801 6.73798 4.41123 18.15916 0.019612 0.015718 -0.001987 0.07304 5.96258 14.17267 -0.015209 -0.000681 0.008801 2.01924 7.29814 18.87621 -0.011083 -0.014244 0.003202 5.25910 2.26728 12.78206 -0.079124 -0.056359 -0.010732 5.62447 2.34785 18.87621 -0.011083 -0.014244 0.003202 1.65386 7.21757 12.78206 -0.079124 -0.056359 -0.010732 1.20909 0.63119 16.58715 0.018726 -0.040802 -0.023584 5.55760 8.72473 14.19781 0.026460 -0.045966 -0.060412 4.81432 5.58148 16.58715 0.018726 -0.040802 -0.023584 1.95236 3.77444 14.19781 0.026460 -0.045966 -0.060412 1.91351 5.03786 16.63827 0.055668 0.003881 0.027790 4.97144 4.64578 13.85506 -0.012042 -0.067193 -0.044016 5.51874 0.08757 16.63827 0.055668 0.003881 0.027790 1.36621 9.59607 13.85506 -0.012042 -0.067193 -0.044016 0.63560 7.74565 15.91359 -0.006956 0.024308 0.013161 6.79806 1.87309 14.73920 0.030542 0.012364 0.018516 4.24083 2.79536 15.91359 -0.006956 0.024308 0.013161 3.19283 6.82338 14.73920 0.030542 0.012364 0.018516 1.19339 0.58816 20.68654 0.050649 0.009985 -0.028207 1.14434 7.85127 21.96088 0.035167 0.019248 -0.013120 4.79863 5.53846 20.68654 0.050649 0.009985 -0.028207 4.74958 2.90097 21.96088 0.035167 0.019248 -0.013120 1.66621 5.49746 20.68449 -0.018340 0.037216 -0.057890 1.74739 2.94588 21.98994 -0.050963 -0.022965 -0.039503 5.27144 0.54716 20.68449 -0.018340 0.037216 -0.057890 5.35262 7.89617 21.98994 -0.050963 -0.022965 -0.039503 3.21101 5.21578 23.11371 0.000360 -0.013454 -0.019003 3.25169 3.39759 19.38570 0.019095 -0.004332 0.010928 6.81624 0.26549 23.11371 0.000360 -0.013454 -0.019003 6.85692 8.34789 19.38570 0.019095 -0.004332 0.010928 0.98709 1.37334 17.17530 -0.004311 0.015553 0.020169 5.91348 8.16741 13.37831 -0.002209 0.018958 0.039095 4.59232 6.32364 17.17530 -0.004311 0.015553 0.020169 2.30825 3.21712 13.37831 -0.002209 0.018958 0.039095 1.93431 0.13755 17.01932 -0.029946 0.016824 0.014302 4.89227 9.34861 13.82131 0.013589 0.004327 -0.026887 5.53955 5.08785 17.01932 -0.029946 0.016824 0.014302 1.28704 4.39831 13.82131 0.013589 0.004327 -0.026887 1.21009 4.54148 16.17720 -0.033844 -0.014551 -0.040537 5.82921 5.14882 13.93266 0.039974 0.036598 0.019235 4.81533 9.49178 16.17720 -0.033844 -0.014551 -0.040537 2.22397 0.19852 13.93266 0.039974 0.036598 0.019235 1.57729 5.96205 16.62871 -0.007455 0.021574 -0.005907 5.10392 3.85821 13.25035 -0.019007 0.022865 0.031333 5.18252 1.01175 16.62871 -0.007455 0.021574 -0.005907 1.49869 8.80851 13.25035 -0.019007 0.022865 0.031333 1.56397 7.83763 15.59527 -0.000039 0.006571 -0.004319 6.20383 1.98805 13.88807 -0.025169 -0.001112 -0.024921 5.16921 2.88733 15.59527 -0.000039 0.006571 -0.004319 2.59859 6.93835 13.88807 -0.025169 -0.001112 -0.024921 0.28859 7.04490 15.21908 -0.010557 0.003035 -0.001741 0.43079 2.33171 14.52246 -0.007043 -0.000118 0.006929 3.89382 2.09460 15.21908 -0.010557 0.003035 -0.001741 4.03602 7.28201 14.52246 -0.007043 -0.000118 0.006929 1.03990 1.18792 19.88895 0.006191 -0.013587 0.011204 1.08555 6.93244 21.58612 -0.002150 -0.010667 -0.008448 4.64514 6.13821 19.88895 0.006191 -0.013587 0.011204 4.69079 1.98215 21.58612 -0.002150 -0.010667 -0.008448 2.01014 0.05350 20.48063 -0.056141 0.024938 0.026648 1.98209 8.17087 21.51505 -0.022196 -0.015635 0.037811 5.61537 5.00380 20.48063 -0.056141 0.024938 0.026648 5.58733 3.22057 21.51505 -0.022196 -0.015635 0.037811 0.85420 4.95308 20.48227 0.024815 0.006630 0.015162 0.90185 3.23913 21.55113 0.030177 -0.021995 0.021233 4.45944 0.00279 20.48227 0.024815 0.006630 0.015162 4.50709 8.18942 21.55113 0.030177 -0.021995 0.021233 1.83218 6.08253 19.86774 0.001214 -0.012765 0.021391 1.76050 1.99093 21.72256 0.012011 0.021339 0.017631 5.43742 1.13223 19.86774 0.001214 -0.012765 0.021391 5.36573 6.94123 21.72256 0.012011 0.021339 0.017631 2.66390 6.02240 23.14524 -0.007915 0.001952 0.010591 2.43519 3.20283 18.87135 -0.016769 -0.002525 -0.017371 6.26914 1.07210 23.14524 -0.007915 0.001952 0.010591 6.04042 8.15312 18.87135 -0.016769 -0.002525 -0.017371 -0.70250 -0.30513 23.83904 -0.007599 0.003224 0.006652 0.43475 8.02008 18.88791 -0.005375 0.005612 0.000652 2.90274 4.64516 23.83904 -0.007599 0.003224 0.006652 4.03999 3.06979 18.88791 -0.005375 0.005612 0.000652 ----------------------------------------------------------------------------------- total drift: 0.002282 0.000875 0.001604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8377619204 eV energy without entropy= -504.8377619204 energy(sigma->0) = -504.83776192 d Force = 0.9299806E-03[ 0.114E-03, 0.175E-02] d Energy = 0.9424456E-03-0.125E-04 d Force =-0.3590801E+02[-0.359E+02,-0.360E+02] d Ewald =-0.3590803E+02 0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3026938E-02 (-0.2206315E+00) number of electron 320.0000009 magnetization augmentation part 24.2841476 magnetization free energy = -0.499466787928E+03 energy without entropy= -0.499466787928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4332982E-02 (-0.4581572E-02) number of electron 320.0000009 magnetization augmentation part 24.2834946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 0.9196 free energy = -0.499471120911E+03 energy without entropy= -0.499471120911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1751342E-03 (-0.8626425E-04) number of electron 320.0000009 magnetization augmentation part 24.2844121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 0.9668 1.9527 free energy = -0.499470945776E+03 energy without entropy= -0.499470945776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2266474E-04 (-0.7282433E-04) number of electron 320.0000009 magnetization augmentation part 24.2848087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.1767 0.9679 0.9679 free energy = -0.499470923112E+03 energy without entropy= -0.499470923112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3090827E-07 (-0.1488181E-04) number of electron 320.0000009 magnetization augmentation part 24.2845514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.4528 1.0399 1.0399 0.8504 free energy = -0.499470923143E+03 energy without entropy= -0.499470923143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 443( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7031842E-05 (-0.1771873E-05) number of electron 320.0000009 magnetization augmentation part 24.2845514 magnetization free energy = -0.499470930174E+03 energy without entropy= -0.499470930174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6832 2 -41.6832 3 -44.6825 4 -44.6825 5-100.1383 6 -96.1636 7-100.1383 8 -96.1636 9 -79.9006 10 -75.8150 11 -79.9006 12 -75.8150 13 -80.2454 14 -75.4692 15 -80.2454 16 -75.4692 17 -79.4777 18 -76.2550 19 -79.4777 20 -76.2550 21 -79.8249 22 -76.0527 23 -79.8249 24 -76.0527 25 -78.5714 26 -77.1779 27 -78.5714 28 -77.1779 29 -78.5639 30 -76.7026 31 -78.5639 32 -76.7026 33 -77.5795 34 -77.3710 35 -77.5795 36 -77.3710 37 -80.8143 38 -80.7480 39 -80.8143 40 -80.7480 41 -80.7634 42 -80.6663 43 -80.7634 44 -80.6663 45 -81.5932 46 -79.9481 47 -81.5932 48 -79.9481 49 -42.5390 50 -39.3877 51 -42.5390 52 -39.3877 53 -42.3178 54 -40.7224 55 -42.3178 56 -40.7224 57 -42.3507 58 -39.9757 59 -42.3507 60 -39.9757 61 -42.1457 62 -39.8370 63 -42.1457 64 -39.8370 65 -41.4413 66 -39.7491 67 -41.4413 68 -39.7491 69 -40.0310 70 -41.1067 71 -40.0310 72 -41.1067 73 -43.7644 74 -44.2263 75 -43.7644 76 -44.2263 77 -44.1786 78 -44.1104 79 -44.1786 80 -44.1104 81 -44.1268 82 -44.1382 83 -44.1268 84 -44.1382 85 -43.5580 86 -44.1449 87 -43.5580 88 -44.1449 89 -45.3845 90 -43.3627 91 -45.3845 92 -43.3627 93 -45.4177 94 -43.2748 95 -45.4177 96 -43.2748 E-fermi : -1.7298 XC(G=0): -4.2237 alpha+bet : -3.1374 Fermi energy: -1.7297635677 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5947 2.00000 2 -28.5766 2.00000 3 -26.2998 2.00000 4 -26.2869 2.00000 5 -25.7648 2.00000 6 -25.6660 2.00000 7 -25.5725 2.00000 8 -25.4913 2.00000 9 -25.4857 2.00000 10 -25.2452 2.00000 11 -25.1315 2.00000 12 -25.0827 2.00000 13 -24.6798 2.00000 14 -24.6720 2.00000 15 -24.5799 2.00000 16 -24.5579 2.00000 17 -24.4472 2.00000 18 -24.4285 2.00000 19 -24.3993 2.00000 20 -24.3818 2.00000 21 -24.2015 2.00000 22 -24.1022 2.00000 23 -23.3687 2.00000 24 -23.3412 2.00000 25 -23.2651 2.00000 26 -23.2605 2.00000 27 -22.2266 2.00000 28 -22.2264 2.00000 29 -21.9024 2.00000 30 -21.8986 2.00000 31 -21.7288 2.00000 32 -21.6462 2.00000 33 -21.3844 2.00000 34 -21.2729 2.00000 35 -20.5194 2.00000 36 -20.4478 2.00000 37 -20.3950 2.00000 38 -20.3675 2.00000 39 -20.2367 2.00000 40 -20.1630 2.00000 41 -14.8901 2.00000 42 -14.5088 2.00000 43 -14.1305 2.00000 44 -14.1005 2.00000 45 -13.9031 2.00000 46 -13.7892 2.00000 47 -13.5289 2.00000 48 -13.2001 2.00000 49 -12.9918 2.00000 50 -12.8793 2.00000 51 -12.8767 2.00000 52 -12.8727 2.00000 53 -12.6617 2.00000 54 -12.6251 2.00000 55 -12.0776 2.00000 56 -11.9087 2.00000 57 -11.8600 2.00000 58 -11.7150 2.00000 59 -11.6705 2.00000 60 -11.3159 2.00000 61 -11.2685 2.00000 62 -11.2600 2.00000 63 -11.1328 2.00000 64 -10.9996 2.00000 65 -10.8760 2.00000 66 -10.8138 2.00000 67 -10.7860 2.00000 68 -10.7174 2.00000 69 -10.6150 2.00000 70 -10.5653 2.00000 71 -10.4241 2.00000 72 -10.3415 2.00000 73 -10.2412 2.00000 74 -10.1200 2.00000 75 -10.0813 2.00000 76 -10.0656 2.00000 77 -10.0554 2.00000 78 -9.8166 2.00000 79 -9.7929 2.00000 80 -9.7446 2.00000 81 -9.7100 2.00000 82 -9.6908 2.00000 83 -9.6515 2.00000 84 -9.5341 2.00000 85 -9.2194 2.00000 86 -8.9176 2.00000 87 -8.8291 2.00000 88 -8.7047 2.00000 89 -8.5694 2.00000 90 -8.5333 2.00000 91 -8.4957 2.00000 92 -8.4042 2.00000 93 -8.3900 2.00000 94 -8.3294 2.00000 95 -8.2937 2.00000 96 -8.2656 2.00000 97 -8.1637 2.00000 98 -8.1132 2.00000 99 -8.0361 2.00000 100 -8.0131 2.00000 101 -7.9886 2.00000 102 -7.9664 2.00000 103 -7.9585 2.00000 104 -7.9427 2.00000 105 -7.8877 2.00000 106 -7.8731 2.00000 107 -7.8031 2.00000 108 -7.8030 2.00000 109 -7.7699 2.00000 110 -7.6008 2.00000 111 -7.5882 2.00000 112 -7.5520 2.00000 113 -7.5403 2.00000 114 -7.3750 2.00000 115 -7.2595 2.00000 116 -7.0184 2.00000 117 -6.9109 2.00000 118 -6.8639 2.00000 119 -6.8518 2.00000 120 -6.8171 2.00000 121 -6.7553 2.00000 122 -6.7207 2.00000 123 -6.5929 2.00000 124 -6.5848 2.00000 125 -6.4108 2.00000 126 -6.3976 2.00000 127 -6.3067 2.00000 128 -6.2959 2.00000 129 -6.2463 2.00000 130 -6.1591 2.00000 131 -6.1018 2.00000 132 -6.0417 2.00000 133 -5.4602 2.00000 134 -5.4176 2.00000 135 -5.3893 2.00000 136 -5.2894 2.00000 137 -5.1426 2.00000 138 -5.0728 2.00000 139 -4.9468 2.00000 140 -4.8145 2.00000 141 -4.5965 2.00000 142 -4.5741 2.00000 143 -4.5259 2.00000 144 -4.3617 2.00000 145 -4.3587 2.00000 146 -4.2709 2.00000 147 -4.0269 2.00000 148 -4.0041 2.00000 149 -3.9348 2.00000 150 -3.9118 2.00000 151 -3.8188 2.00000 152 -3.8073 2.00000 153 -3.6128 2.00000 154 -3.5065 2.00000 155 -2.5588 2.00000 156 -2.5097 2.00000 157 -2.3741 2.00000 158 -2.2675 2.00000 159 -2.0820 2.00000 160 -2.0635 2.00000 161 -1.4281 0.00000 162 -0.1597 0.00000 163 0.0593 0.00000 164 0.4836 0.00000 165 1.0467 0.00000 166 1.2927 0.00000 167 1.6917 0.00000 168 1.8555 0.00000 169 1.9450 0.00000 170 1.9904 0.00000 171 2.0743 0.00000 172 2.3421 0.00000 173 2.4474 0.00000 174 2.4528 0.00000 175 2.6257 0.00000 176 2.7734 0.00000 177 2.8871 0.00000 178 2.9009 0.00000 179 2.9396 0.00000 180 2.9863 0.00000 181 3.0149 0.00000 182 3.1945 0.00000 183 3.2599 0.00000 184 3.3241 0.00000 185 3.4372 0.00000 186 3.4435 0.00000 187 3.5802 0.00000 188 3.6952 0.00000 189 3.7724 0.00000 190 3.7821 0.00000 191 3.8592 0.00000 192 3.9676 0.00000 193 4.1007 0.00000 194 4.1094 0.00000 195 4.1827 0.00000 196 4.2001 0.00000 197 4.2684 0.00000 198 4.4432 0.00000 199 4.4785 0.00000 200 4.5542 0.00000 201 4.7529 0.00000 202 5.0720 0.00000 203 5.0785 0.00000 204 5.0921 0.00000 205 5.1409 0.00000 206 5.1931 0.00000 207 5.1958 0.00000 208 5.2911 0.00000 209 5.3494 0.00000 210 5.3765 0.00000 211 5.4220 0.00000 212 5.4655 0.00000 213 5.5148 0.00000 214 5.5517 0.00000 215 5.6007 0.00000 216 5.6487 0.00000 217 5.6932 0.00000 218 5.7614 0.00000 219 5.7870 0.00000 220 5.7995 0.00000 221 5.8102 0.00000 222 5.9250 0.00000 223 5.9875 0.00000 224 6.0180 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5881 2.00000 2 -28.5790 2.00000 3 -26.2959 2.00000 4 -26.2894 2.00000 5 -25.7469 2.00000 6 -25.7005 2.00000 7 -25.5480 2.00000 8 -25.5096 2.00000 9 -25.4355 2.00000 10 -25.3167 2.00000 11 -25.1240 2.00000 12 -25.1005 2.00000 13 -24.7280 2.00000 14 -24.7167 2.00000 15 -24.5736 2.00000 16 -24.5625 2.00000 17 -24.5075 2.00000 18 -24.4915 2.00000 19 -24.2764 2.00000 20 -24.2468 2.00000 21 -24.1807 2.00000 22 -24.1066 2.00000 23 -23.3640 2.00000 24 -23.3504 2.00000 25 -23.2626 2.00000 26 -23.2606 2.00000 27 -22.2230 2.00000 28 -22.2228 2.00000 29 -21.9385 2.00000 30 -21.9367 2.00000 31 -21.6796 2.00000 32 -21.6388 2.00000 33 -21.3468 2.00000 34 -21.2937 2.00000 35 -20.4972 2.00000 36 -20.4578 2.00000 37 -20.4010 2.00000 38 -20.3904 2.00000 39 -20.2135 2.00000 40 -20.1771 2.00000 41 -14.8612 2.00000 42 -14.6891 2.00000 43 -14.1239 2.00000 44 -14.1075 2.00000 45 -13.9097 2.00000 46 -13.8390 2.00000 47 -13.3903 2.00000 48 -13.3074 2.00000 49 -13.1316 2.00000 50 -13.0939 2.00000 51 -12.8334 2.00000 52 -12.8134 2.00000 53 -12.6207 2.00000 54 -12.5587 2.00000 55 -12.0113 2.00000 56 -11.9874 2.00000 57 -11.6563 2.00000 58 -11.5702 2.00000 59 -11.5638 2.00000 60 -11.3244 2.00000 61 -11.2704 2.00000 62 -11.2502 2.00000 63 -11.0701 2.00000 64 -10.9881 2.00000 65 -10.8906 2.00000 66 -10.8740 2.00000 67 -10.8160 2.00000 68 -10.6915 2.00000 69 -10.5760 2.00000 70 -10.5318 2.00000 71 -10.3379 2.00000 72 -10.2919 2.00000 73 -10.1601 2.00000 74 -10.1322 2.00000 75 -10.1081 2.00000 76 -10.0815 2.00000 77 -10.0616 2.00000 78 -10.0115 2.00000 79 -9.7629 2.00000 80 -9.7391 2.00000 81 -9.7241 2.00000 82 -9.6514 2.00000 83 -9.5915 2.00000 84 -9.4964 2.00000 85 -9.1845 2.00000 86 -8.9582 2.00000 87 -8.8654 2.00000 88 -8.7437 2.00000 89 -8.6226 2.00000 90 -8.5854 2.00000 91 -8.3961 2.00000 92 -8.3895 2.00000 93 -8.3450 2.00000 94 -8.3371 2.00000 95 -8.2671 2.00000 96 -8.2465 2.00000 97 -8.1892 2.00000 98 -8.1484 2.00000 99 -8.1057 2.00000 100 -8.0723 2.00000 101 -8.0629 2.00000 102 -8.0238 2.00000 103 -8.0046 2.00000 104 -7.9024 2.00000 105 -7.8962 2.00000 106 -7.8383 2.00000 107 -7.8096 2.00000 108 -7.7393 2.00000 109 -7.6960 2.00000 110 -7.6240 2.00000 111 -7.5885 2.00000 112 -7.5846 2.00000 113 -7.5338 2.00000 114 -7.5335 2.00000 115 -7.1814 2.00000 116 -7.1107 2.00000 117 -6.9008 2.00000 118 -6.8944 2.00000 119 -6.8315 2.00000 120 -6.7758 2.00000 121 -6.7650 2.00000 122 -6.7403 2.00000 123 -6.5058 2.00000 124 -6.5035 2.00000 125 -6.4256 2.00000 126 -6.4008 2.00000 127 -6.3570 2.00000 128 -6.2711 2.00000 129 -6.2439 2.00000 130 -6.2408 2.00000 131 -6.1550 2.00000 132 -6.1337 2.00000 133 -5.4930 2.00000 134 -5.4651 2.00000 135 -5.3659 2.00000 136 -5.2950 2.00000 137 -5.1042 2.00000 138 -5.0685 2.00000 139 -4.9085 2.00000 140 -4.8571 2.00000 141 -4.5965 2.00000 142 -4.5846 2.00000 143 -4.4611 2.00000 144 -4.3960 2.00000 145 -4.3674 2.00000 146 -4.3372 2.00000 147 -4.0453 2.00000 148 -4.0399 2.00000 149 -3.9110 2.00000 150 -3.8813 2.00000 151 -3.8250 2.00000 152 -3.8216 2.00000 153 -3.5780 2.00000 154 -3.5240 2.00000 155 -2.5335 2.00000 156 -2.5107 2.00000 157 -2.3450 2.00000 158 -2.2922 2.00000 159 -2.0838 2.00000 160 -2.0750 2.00000 161 -1.0631 0.00000 162 -0.3275 0.00000 163 0.3963 0.00000 164 0.6196 0.00000 165 0.7546 0.00000 166 1.3094 0.00000 167 1.4666 0.00000 168 1.7088 0.00000 169 1.8839 0.00000 170 1.9629 0.00000 171 2.1822 0.00000 172 2.3473 0.00000 173 2.4566 0.00000 174 2.5172 0.00000 175 2.5777 0.00000 176 2.6999 0.00000 177 2.8627 0.00000 178 2.9096 0.00000 179 3.0164 0.00000 180 3.0730 0.00000 181 3.1030 0.00000 182 3.1608 0.00000 183 3.3276 0.00000 184 3.3516 0.00000 185 3.4324 0.00000 186 3.4816 0.00000 187 3.5266 0.00000 188 3.5409 0.00000 189 3.7706 0.00000 190 3.8836 0.00000 191 3.9699 0.00000 192 3.9948 0.00000 193 4.2434 0.00000 194 4.2699 0.00000 195 4.3397 0.00000 196 4.3797 0.00000 197 4.3813 0.00000 198 4.4768 0.00000 199 4.6309 0.00000 200 4.6405 0.00000 201 4.7429 0.00000 202 4.7789 0.00000 203 4.8790 0.00000 204 5.0077 0.00000 205 5.0416 0.00000 206 5.1083 0.00000 207 5.1277 0.00000 208 5.2461 0.00000 209 5.2554 0.00000 210 5.3376 0.00000 211 5.3903 0.00000 212 5.4034 0.00000 213 5.5641 0.00000 214 5.5834 0.00000 215 5.6671 0.00000 216 5.6881 0.00000 217 5.7410 0.00000 218 5.7594 0.00000 219 5.8097 0.00000 220 5.8157 0.00000 221 5.8605 0.00000 222 5.8817 0.00000 223 5.9931 0.00000 224 6.0360 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5857 2.00000 2 -28.5857 2.00000 3 -26.2932 2.00000 4 -26.2932 2.00000 5 -25.7113 2.00000 6 -25.7113 2.00000 7 -25.5923 2.00000 8 -25.5923 2.00000 9 -25.2779 2.00000 10 -25.2779 2.00000 11 -25.1439 2.00000 12 -25.1439 2.00000 13 -24.6742 2.00000 14 -24.6742 2.00000 15 -24.5690 2.00000 16 -24.5690 2.00000 17 -24.4369 2.00000 18 -24.4369 2.00000 19 -24.3912 2.00000 20 -24.3912 2.00000 21 -24.1479 2.00000 22 -24.1479 2.00000 23 -23.3554 2.00000 24 -23.3554 2.00000 25 -23.2628 2.00000 26 -23.2628 2.00000 27 -22.2265 2.00000 28 -22.2265 2.00000 29 -21.9015 2.00000 30 -21.9015 2.00000 31 -21.6864 2.00000 32 -21.6864 2.00000 33 -21.3324 2.00000 34 -21.3324 2.00000 35 -20.4802 2.00000 36 -20.4802 2.00000 37 -20.3798 2.00000 38 -20.3798 2.00000 39 -20.2008 2.00000 40 -20.2008 2.00000 41 -14.7489 2.00000 42 -14.7489 2.00000 43 -14.1117 2.00000 44 -14.1117 2.00000 45 -13.6793 2.00000 46 -13.6793 2.00000 47 -13.5045 2.00000 48 -13.5045 2.00000 49 -12.9509 2.00000 50 -12.9509 2.00000 51 -12.8475 2.00000 52 -12.8475 2.00000 53 -12.6890 2.00000 54 -12.6890 2.00000 55 -11.9520 2.00000 56 -11.9520 2.00000 57 -11.7326 2.00000 58 -11.7326 2.00000 59 -11.5388 2.00000 60 -11.5388 2.00000 61 -11.2728 2.00000 62 -11.2728 2.00000 63 -11.0344 2.00000 64 -11.0344 2.00000 65 -10.8696 2.00000 66 -10.8696 2.00000 67 -10.8024 2.00000 68 -10.8024 2.00000 69 -10.5797 2.00000 70 -10.5797 2.00000 71 -10.3763 2.00000 72 -10.3763 2.00000 73 -10.1483 2.00000 74 -10.1483 2.00000 75 -10.0988 2.00000 76 -10.0988 2.00000 77 -9.8832 2.00000 78 -9.8832 2.00000 79 -9.7964 2.00000 80 -9.7964 2.00000 81 -9.6929 2.00000 82 -9.6929 2.00000 83 -9.6152 2.00000 84 -9.6152 2.00000 85 -9.0500 2.00000 86 -9.0500 2.00000 87 -8.7402 2.00000 88 -8.7402 2.00000 89 -8.5487 2.00000 90 -8.5487 2.00000 91 -8.4893 2.00000 92 -8.4893 2.00000 93 -8.3424 2.00000 94 -8.3424 2.00000 95 -8.2433 2.00000 96 -8.2433 2.00000 97 -8.1795 2.00000 98 -8.1795 2.00000 99 -8.0589 2.00000 100 -8.0589 2.00000 101 -8.0231 2.00000 102 -8.0231 2.00000 103 -7.8971 2.00000 104 -7.8971 2.00000 105 -7.8223 2.00000 106 -7.8223 2.00000 107 -7.7802 2.00000 108 -7.7802 2.00000 109 -7.6802 2.00000 110 -7.6802 2.00000 111 -7.5668 2.00000 112 -7.5668 2.00000 113 -7.5270 2.00000 114 -7.5270 2.00000 115 -7.1758 2.00000 116 -7.1758 2.00000 117 -6.9314 2.00000 118 -6.9314 2.00000 119 -6.8146 2.00000 120 -6.8146 2.00000 121 -6.7502 2.00000 122 -6.7502 2.00000 123 -6.5162 2.00000 124 -6.5162 2.00000 125 -6.3786 2.00000 126 -6.3786 2.00000 127 -6.2802 2.00000 128 -6.2802 2.00000 129 -6.2530 2.00000 130 -6.2530 2.00000 131 -6.0780 2.00000 132 -6.0780 2.00000 133 -5.4165 2.00000 134 -5.4165 2.00000 135 -5.3412 2.00000 136 -5.3412 2.00000 137 -5.1157 2.00000 138 -5.1157 2.00000 139 -4.8709 2.00000 140 -4.8709 2.00000 141 -4.5697 2.00000 142 -4.5697 2.00000 143 -4.4173 2.00000 144 -4.4173 2.00000 145 -4.3682 2.00000 146 -4.3682 2.00000 147 -4.0325 2.00000 148 -4.0325 2.00000 149 -3.8916 2.00000 150 -3.8916 2.00000 151 -3.8407 2.00000 152 -3.8407 2.00000 153 -3.5553 2.00000 154 -3.5553 2.00000 155 -2.5269 2.00000 156 -2.5269 2.00000 157 -2.3206 2.00000 158 -2.3206 2.00000 159 -2.0775 2.00000 160 -2.0775 2.00000 161 -0.9817 0.00000 162 -0.9817 0.00000 163 0.4524 0.00000 164 0.4524 0.00000 165 1.3073 0.00000 166 1.3073 0.00000 167 1.6085 0.00000 168 1.6085 0.00000 169 2.0010 0.00000 170 2.0010 0.00000 171 2.2248 0.00000 172 2.2248 0.00000 173 2.5369 0.00000 174 2.5369 0.00000 175 2.6607 0.00000 176 2.6607 0.00000 177 2.8852 0.00000 178 2.8852 0.00000 179 2.9668 0.00000 180 2.9668 0.00000 181 3.0891 0.00000 182 3.0891 0.00000 183 3.2108 0.00000 184 3.2108 0.00000 185 3.4783 0.00000 186 3.4783 0.00000 187 3.5614 0.00000 188 3.5614 0.00000 189 3.7050 0.00000 190 3.7050 0.00000 191 3.8862 0.00000 192 3.8862 0.00000 193 4.2777 0.00000 194 4.2777 0.00000 195 4.3726 0.00000 196 4.3726 0.00000 197 4.4687 0.00000 198 4.4687 0.00000 199 4.6043 0.00000 200 4.6043 0.00000 201 4.8360 0.00000 202 4.8360 0.00000 203 4.9089 0.00000 204 4.9089 0.00000 205 5.0001 0.00000 206 5.0001 0.00000 207 5.2208 0.00000 208 5.2208 0.00000 209 5.2897 0.00000 210 5.2897 0.00000 211 5.4491 0.00000 212 5.4491 0.00000 213 5.5005 0.00000 214 5.5005 0.00000 215 5.5968 0.00000 216 5.5968 0.00000 217 5.7540 0.00000 218 5.7540 0.00000 219 5.8983 0.00000 220 5.8983 0.00000 221 5.9454 0.00000 222 5.9454 0.00000 223 6.0492 0.00000 224 6.0493 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5836 2.00000 2 -28.5835 2.00000 3 -26.2935 2.00000 4 -26.2914 2.00000 5 -25.7046 2.00000 6 -25.6927 2.00000 7 -25.6182 2.00000 8 -25.6070 2.00000 9 -25.2656 2.00000 10 -25.2619 2.00000 11 -25.1691 2.00000 12 -25.1572 2.00000 13 -24.7367 2.00000 14 -24.7275 2.00000 15 -24.5692 2.00000 16 -24.5670 2.00000 17 -24.5045 2.00000 18 -24.4886 2.00000 19 -24.2647 2.00000 20 -24.2611 2.00000 21 -24.1386 2.00000 22 -24.1382 2.00000 23 -23.3627 2.00000 24 -23.3510 2.00000 25 -23.2626 2.00000 26 -23.2617 2.00000 27 -22.2239 2.00000 28 -22.2221 2.00000 29 -21.9459 2.00000 30 -21.9342 2.00000 31 -21.6725 2.00000 32 -21.6341 2.00000 33 -21.3490 2.00000 34 -21.2977 2.00000 35 -20.5011 2.00000 36 -20.4560 2.00000 37 -20.3956 2.00000 38 -20.3940 2.00000 39 -20.2213 2.00000 40 -20.1692 2.00000 41 -14.8022 2.00000 42 -14.7841 2.00000 43 -14.1175 2.00000 44 -14.1071 2.00000 45 -13.7916 2.00000 46 -13.7771 2.00000 47 -13.4487 2.00000 48 -13.4367 2.00000 49 -13.1339 2.00000 50 -13.0994 2.00000 51 -12.8476 2.00000 52 -12.8226 2.00000 53 -12.6005 2.00000 54 -12.5843 2.00000 55 -11.9147 2.00000 56 -11.8288 2.00000 57 -11.7404 2.00000 58 -11.7123 2.00000 59 -11.5097 2.00000 60 -11.3513 2.00000 61 -11.3137 2.00000 62 -11.1797 2.00000 63 -11.0548 2.00000 64 -10.9956 2.00000 65 -10.9164 2.00000 66 -10.8762 2.00000 67 -10.8295 2.00000 68 -10.7161 2.00000 69 -10.6288 2.00000 70 -10.4369 2.00000 71 -10.3321 2.00000 72 -10.2501 2.00000 73 -10.1509 2.00000 74 -10.1455 2.00000 75 -10.1003 2.00000 76 -10.0698 2.00000 77 -10.0535 2.00000 78 -10.0109 2.00000 79 -9.7521 2.00000 80 -9.7459 2.00000 81 -9.6920 2.00000 82 -9.6891 2.00000 83 -9.5779 2.00000 84 -9.5667 2.00000 85 -9.1384 2.00000 86 -9.0882 2.00000 87 -8.7865 2.00000 88 -8.7847 2.00000 89 -8.6660 2.00000 90 -8.5991 2.00000 91 -8.3997 2.00000 92 -8.3693 2.00000 93 -8.3414 2.00000 94 -8.3185 2.00000 95 -8.2662 2.00000 96 -8.2342 2.00000 97 -8.1917 2.00000 98 -8.1746 2.00000 99 -8.1470 2.00000 100 -8.1133 2.00000 101 -8.0393 2.00000 102 -8.0235 2.00000 103 -7.9234 2.00000 104 -7.9003 2.00000 105 -7.8228 2.00000 106 -7.8208 2.00000 107 -7.7307 2.00000 108 -7.7092 2.00000 109 -7.7035 2.00000 110 -7.6443 2.00000 111 -7.6242 2.00000 112 -7.5676 2.00000 113 -7.5390 2.00000 114 -7.4940 2.00000 115 -7.2711 2.00000 116 -7.1087 2.00000 117 -7.0428 2.00000 118 -6.8562 2.00000 119 -6.8247 2.00000 120 -6.7775 2.00000 121 -6.7662 2.00000 122 -6.7180 2.00000 123 -6.5418 2.00000 124 -6.4464 2.00000 125 -6.4367 2.00000 126 -6.3697 2.00000 127 -6.3685 2.00000 128 -6.2930 2.00000 129 -6.2496 2.00000 130 -6.2453 2.00000 131 -6.1425 2.00000 132 -6.1367 2.00000 133 -5.5213 2.00000 134 -5.4305 2.00000 135 -5.3540 2.00000 136 -5.2805 2.00000 137 -5.0946 2.00000 138 -5.0721 2.00000 139 -4.9246 2.00000 140 -4.8725 2.00000 141 -4.6090 2.00000 142 -4.5278 2.00000 143 -4.4936 2.00000 144 -4.4244 2.00000 145 -4.3441 2.00000 146 -4.3405 2.00000 147 -4.0359 2.00000 148 -4.0335 2.00000 149 -3.9350 2.00000 150 -3.8716 2.00000 151 -3.8310 2.00000 152 -3.8293 2.00000 153 -3.5641 2.00000 154 -3.5246 2.00000 155 -2.5396 2.00000 156 -2.5113 2.00000 157 -2.3599 2.00000 158 -2.2730 2.00000 159 -2.0910 2.00000 160 -2.0637 2.00000 161 -0.7294 0.00000 162 -0.6856 0.00000 163 0.3250 0.00000 164 0.3632 0.00000 165 1.0594 0.00000 166 1.0771 0.00000 167 1.5731 0.00000 168 1.7519 0.00000 169 2.0555 0.00000 170 2.1062 0.00000 171 2.2538 0.00000 172 2.3786 0.00000 173 2.4156 0.00000 174 2.5459 0.00000 175 2.7159 0.00000 176 2.7405 0.00000 177 2.8087 0.00000 178 2.9160 0.00000 179 3.0553 0.00000 180 3.1089 0.00000 181 3.1097 0.00000 182 3.1544 0.00000 183 3.2706 0.00000 184 3.3261 0.00000 185 3.3682 0.00000 186 3.4768 0.00000 187 3.5230 0.00000 188 3.5759 0.00000 189 3.6542 0.00000 190 3.7089 0.00000 191 3.9510 0.00000 192 3.9821 0.00000 193 4.1534 0.00000 194 4.1610 0.00000 195 4.2953 0.00000 196 4.4044 0.00000 197 4.5329 0.00000 198 4.5414 0.00000 199 4.6575 0.00000 200 4.6800 0.00000 201 4.7855 0.00000 202 4.8137 0.00000 203 4.8628 0.00000 204 4.9280 0.00000 205 4.9305 0.00000 206 4.9936 0.00000 207 5.1022 0.00000 208 5.1683 0.00000 209 5.1741 0.00000 210 5.3257 0.00000 211 5.4307 0.00000 212 5.4647 0.00000 213 5.5539 0.00000 214 5.5759 0.00000 215 5.6020 0.00000 216 5.6246 0.00000 217 5.6461 0.00000 218 5.7156 0.00000 219 5.7660 0.00000 220 5.8242 0.00000 221 5.8476 0.00000 222 5.9040 0.00000 223 5.9133 0.00000 224 5.9521 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.980 -0.003 0.011 -0.007 -0.006 0.023 -0.015 -0.001 -0.003 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.011 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.007 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.002 -0.006 10.344 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.023 -0.001 10.345 0.002 -0.001 14.569 0.003 -0.004 -0.015 -0.001 0.002 10.343 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.009 -0.040 0.024 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.018 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.040 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.003 0.015 -0.006 0.024 -0.002 0.003 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.017 0.007 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.018 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.003 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.015 -0.017 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.018 -0.001 -0.014 -0.006 0.007 0.002 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288836 Edisp (eV): -5.36879 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80031.33844 80483.88360-87017.50574 -369.93142 356.02910 342.57207 Hartree 84804.49137 85145.10377-79217.84891 -205.51102 168.24188 207.14246 E(xc) -1470.88278 -1470.18619 -1473.67240 -0.82307 0.99862 0.92585 Local ************************161870.78543 547.27059 -484.99256 -523.45712 n-local -843.34468 -834.59759 -857.44687 -2.30642 0.22597 0.75039 augment 207.53350 208.27261 219.90713 1.79583 -2.58172 -1.56968 Kinetic 6076.78305 6072.62799 6266.35138 29.66709 -37.67848 -26.60339 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83343 -6.69773 -5.94837 0.12963 -0.08402 -0.02078 ------------------------------------------------------------------------------------- Total 3.55937 0.80128 -2.63970 0.29121 0.15879 -0.26021 in kB 3.07246 0.69166 -2.27860 0.25137 0.13707 -0.22461 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.435E+01 0.258E+00 0.147E+03 -.351E+01 0.660E-01 -.148E+03 -.879E+00 -.342E+00 0.137E+01 -.103E-03 -.116E-03 -.785E-04 0.435E+01 0.258E+00 0.147E+03 -.351E+01 0.660E-01 -.148E+03 -.879E+00 -.342E+00 0.137E+01 -.103E-03 -.116E-03 -.785E-04 -.228E+01 0.117E+01 -.284E+03 0.210E+01 -.179E+01 0.283E+03 0.190E+00 0.617E+00 0.109E+01 -.337E-03 0.496E-04 -.949E-03 -.228E+01 0.117E+01 -.284E+03 0.210E+01 -.179E+01 0.283E+03 0.190E+00 0.617E+00 0.109E+01 -.337E-03 0.496E-04 -.949E-03 -.582E+01 -.397E+01 -.293E+03 0.482E+01 0.561E+01 0.287E+03 0.101E+01 -.165E+01 0.591E+01 0.174E-02 0.770E-03 0.110E-02 0.211E+01 0.403E+01 0.996E+03 -.318E+01 -.689E+01 -.100E+04 0.113E+01 0.295E+01 0.558E+01 -.344E-03 0.589E-03 -.231E-02 -.582E+01 -.397E+01 -.293E+03 0.482E+01 0.561E+01 0.287E+03 0.101E+01 -.165E+01 0.591E+01 0.174E-02 0.770E-03 0.110E-02 0.211E+01 0.403E+01 0.996E+03 -.318E+01 -.689E+01 -.100E+04 0.113E+01 0.295E+01 0.558E+01 -.344E-03 0.589E-03 -.231E-02 -.188E+03 0.115E+03 -.197E+03 0.224E+03 -.137E+03 0.188E+03 -.358E+02 0.222E+02 0.888E+01 -.158E-02 -.597E-05 0.344E-02 0.209E+03 -.137E+03 0.116E+04 -.242E+03 0.162E+03 -.118E+04 0.331E+02 -.247E+02 0.215E+02 0.320E-02 -.226E-02 -.280E-02 -.188E+03 0.115E+03 -.197E+03 0.224E+03 -.137E+03 0.188E+03 -.358E+02 0.222E+02 0.888E+01 -.158E-02 -.597E-05 0.344E-02 0.209E+03 -.137E+03 0.116E+04 -.242E+03 0.162E+03 -.118E+04 0.331E+02 -.247E+02 0.215E+02 0.320E-02 -.226E-02 -.280E-02 -.511E+01 -.842E+02 -.873E+03 0.592E+01 0.944E+02 0.904E+03 -.819E+00 -.102E+02 -.306E+02 -.313E-03 -.837E-03 -.149E-02 -.224E+02 0.237E+03 0.125E+04 0.269E+02 -.280E+03 -.128E+04 -.443E+01 0.427E+02 0.316E+02 0.760E-02 -.545E-02 0.601E-02 -.511E+01 -.842E+02 -.873E+03 0.592E+01 0.944E+02 0.904E+03 -.819E+00 -.102E+02 -.306E+02 -.313E-03 -.837E-03 -.149E-02 -.224E+02 0.237E+03 0.125E+04 0.269E+02 -.280E+03 -.128E+04 -.443E+01 0.427E+02 0.316E+02 0.760E-02 -.545E-02 0.601E-02 -.505E+01 -.208E+03 0.208E+02 0.570E+01 0.250E+03 -.505E+02 -.654E+00 -.417E+02 0.297E+02 0.226E-02 -.933E-03 0.299E-02 0.660E+02 0.986E+02 0.472E+03 -.720E+02 -.112E+03 -.442E+03 0.598E+01 0.134E+02 -.302E+02 0.136E-02 0.293E-02 0.212E-02 -.505E+01 -.208E+03 0.208E+02 0.570E+01 0.250E+03 -.505E+02 -.654E+00 -.417E+02 0.297E+02 0.226E-02 -.933E-03 0.299E-02 0.660E+02 0.986E+02 0.472E+03 -.720E+02 -.112E+03 -.442E+03 0.598E+01 0.134E+02 -.302E+02 0.136E-02 0.293E-02 0.212E-02 0.175E+03 0.140E+03 -.214E+03 -.210E+03 -.166E+03 0.204E+03 0.346E+02 0.260E+02 0.100E+02 -.246E-02 -.213E-02 -.123E-02 -.232E+03 -.108E+03 0.104E+04 0.265E+03 0.128E+03 -.104E+04 -.337E+02 -.205E+02 0.713E+01 0.122E-02 -.209E-02 0.100E-02 0.175E+03 0.140E+03 -.214E+03 -.210E+03 -.166E+03 0.204E+03 0.346E+02 0.260E+02 0.100E+02 -.246E-02 -.213E-02 -.123E-02 -.232E+03 -.108E+03 0.104E+04 0.265E+03 0.128E+03 -.104E+04 -.337E+02 -.205E+02 0.713E+01 0.122E-02 -.209E-02 0.100E-02 -.829E+01 -.166E+02 0.198E+03 -.540E+01 0.953E+01 -.233E+03 0.137E+02 0.701E+01 0.351E+02 0.357E-02 -.602E-03 0.234E-02 0.221E+02 0.244E+02 0.610E+03 -.134E+02 -.351E+02 -.582E+03 -.875E+01 0.107E+02 -.279E+02 0.674E-02 -.581E-02 -.515E-02 -.829E+01 -.166E+02 0.198E+03 -.540E+01 0.953E+01 -.233E+03 0.137E+02 0.701E+01 0.351E+02 0.357E-02 -.602E-03 0.234E-02 0.221E+02 0.244E+02 0.610E+03 -.134E+02 -.351E+02 -.582E+03 -.875E+01 0.107E+02 -.279E+02 0.674E-02 -.581E-02 -.515E-02 -.327E+02 0.446E+02 0.980E+02 0.665E+02 -.591E+02 -.771E+02 -.338E+02 0.145E+02 -.209E+02 -.514E-03 -.602E-02 -.123E-02 0.483E+02 -.543E+02 0.760E+03 -.733E+02 0.633E+02 -.752E+03 0.250E+02 -.903E+01 -.866E+01 0.209E-02 -.897E-03 -.162E-02 -.327E+02 0.446E+02 0.980E+02 0.665E+02 -.591E+02 -.771E+02 -.338E+02 0.145E+02 -.209E+02 -.514E-03 -.602E-02 -.123E-02 0.483E+02 -.543E+02 0.760E+03 -.733E+02 0.633E+02 -.752E+03 0.250E+02 -.903E+01 -.866E+01 0.209E-02 -.897E-03 -.162E-02 0.533E+02 -.302E+02 0.179E+03 -.752E+02 0.411E+02 -.150E+03 0.218E+02 -.109E+02 -.290E+02 0.405E-02 0.192E-02 0.186E-02 -.539E+02 -.130E+02 0.508E+03 0.395E+02 0.126E+00 -.481E+03 0.144E+02 0.128E+02 -.267E+02 0.731E-02 0.237E-02 0.178E-02 0.533E+02 -.302E+02 0.179E+03 -.752E+02 0.411E+02 -.150E+03 0.218E+02 -.109E+02 -.290E+02 0.405E-02 0.192E-02 0.186E-02 -.539E+02 -.130E+02 0.508E+03 0.395E+02 0.126E+00 -.481E+03 0.144E+02 0.128E+02 -.267E+02 0.731E-02 0.237E-02 0.178E-02 -.867E+00 -.444E+01 -.778E+03 -.165E+02 0.631E+01 0.806E+03 0.174E+02 -.185E+01 -.281E+02 -.167E-02 0.230E-02 -.501E-03 0.388E+02 -.159E+00 -.109E+04 -.585E+02 0.162E+02 0.112E+04 0.197E+02 -.161E+02 -.296E+02 -.249E-02 -.309E-02 -.641E-02 -.867E+00 -.444E+01 -.778E+03 -.165E+02 0.631E+01 0.806E+03 0.174E+02 -.185E+01 -.281E+02 -.167E-02 0.230E-02 -.501E-03 0.388E+02 -.159E+00 -.109E+04 -.585E+02 0.162E+02 0.112E+04 0.197E+02 -.161E+02 -.296E+02 -.249E-02 -.309E-02 -.641E-02 0.114E+01 -.134E+01 -.769E+03 0.158E+02 0.405E+01 0.795E+03 -.170E+02 -.268E+01 -.268E+02 -.574E-02 0.372E-03 -.632E-02 -.347E+02 0.108E+02 -.109E+04 0.562E+02 0.712E+01 0.112E+04 -.215E+02 -.180E+02 -.266E+02 -.706E-02 0.410E-02 -.179E-02 0.114E+01 -.134E+01 -.769E+03 0.158E+02 0.405E+01 0.795E+03 -.170E+02 -.268E+01 -.268E+02 -.574E-02 0.372E-03 -.632E-02 -.347E+02 0.108E+02 -.109E+04 0.562E+02 0.712E+01 0.112E+04 -.215E+02 -.180E+02 -.266E+02 -.706E-02 0.410E-02 -.179E-02 -.460E+02 -.145E+02 -.112E+04 0.809E+02 0.867E+01 0.109E+04 -.348E+02 0.582E+01 0.233E+02 -.125E-01 0.858E-02 -.687E-02 0.490E+01 -.708E+01 -.402E+03 -.348E+01 0.215E+02 0.427E+03 -.142E+01 -.145E+02 -.254E+02 -.104E-02 0.346E-04 0.479E-03 -.460E+02 -.145E+02 -.112E+04 0.809E+02 0.867E+01 0.109E+04 -.348E+02 0.582E+01 0.233E+02 -.125E-01 0.858E-02 -.687E-02 0.490E+01 -.708E+01 -.402E+03 -.348E+01 0.215E+02 0.427E+03 -.142E+01 -.145E+02 -.254E+02 -.104E-02 0.346E-04 0.479E-03 0.112E+02 -.545E+02 -.232E+02 -.132E+02 0.610E+02 0.282E+02 0.201E+01 -.646E+01 -.491E+01 0.127E-03 0.525E-04 0.282E-03 0.207E+01 0.121E+02 0.172E+03 -.307E+00 -.149E+02 -.177E+03 -.177E+01 0.285E+01 0.418E+01 0.257E-05 0.544E-04 -.644E-04 0.112E+02 -.545E+02 -.232E+02 -.132E+02 0.610E+02 0.282E+02 0.201E+01 -.646E+01 -.491E+01 0.127E-03 0.525E-04 0.282E-03 0.207E+01 0.121E+02 0.172E+03 -.307E+00 -.149E+02 -.177E+03 -.177E+01 0.285E+01 0.418E+01 0.257E-05 0.544E-04 -.644E-04 -.490E+02 0.276E+02 -.566E+01 0.551E+02 -.319E+02 0.915E+01 -.612E+01 0.425E+01 -.345E+01 -.562E-04 0.142E-03 0.156E-03 0.421E+02 -.244E+02 0.147E+03 -.476E+02 0.294E+02 -.151E+03 0.542E+01 -.501E+01 0.302E+01 0.442E-04 -.646E-04 -.574E-03 -.490E+02 0.276E+02 -.566E+01 0.551E+02 -.319E+02 0.915E+01 -.612E+01 0.425E+01 -.345E+01 -.562E-04 0.142E-03 0.156E-03 0.421E+02 -.244E+02 0.147E+03 -.476E+02 0.294E+02 -.151E+03 0.542E+01 -.501E+01 0.302E+01 0.442E-04 -.646E-04 -.574E-03 0.569E+02 0.452E+02 0.693E+02 -.628E+02 -.496E+02 -.733E+02 0.590E+01 0.436E+01 0.396E+01 0.196E-03 -.235E-03 0.250E-03 -.363E+02 -.231E+02 0.113E+03 0.426E+02 0.269E+02 -.112E+03 -.626E+01 -.380E+01 -.620E+00 -.127E-03 -.516E-04 -.266E-03 0.569E+02 0.452E+02 0.693E+02 -.628E+02 -.496E+02 -.733E+02 0.590E+01 0.436E+01 0.396E+01 0.196E-03 -.235E-03 0.250E-03 -.363E+02 -.231E+02 0.113E+03 0.426E+02 0.269E+02 -.112E+03 -.626E+01 -.380E+01 -.620E+00 -.127E-03 -.516E-04 -.266E-03 0.242E+02 -.612E+02 0.166E+02 -.268E+02 0.689E+02 -.166E+02 0.264E+01 -.765E+01 -.381E-01 -.117E-03 0.207E-04 0.226E-03 -.114E+02 0.251E+02 0.191E+03 0.122E+02 -.308E+02 -.195E+03 -.864E+00 0.571E+01 0.450E+01 -.129E-04 0.475E-04 -.329E-03 0.242E+02 -.612E+02 0.166E+02 -.268E+02 0.689E+02 -.166E+02 0.264E+01 -.765E+01 -.381E-01 -.117E-03 0.207E-04 0.226E-03 -.114E+02 0.251E+02 0.191E+03 0.122E+02 -.308E+02 -.195E+03 -.864E+00 0.571E+01 0.450E+01 -.129E-04 0.475E-04 -.329E-03 -.702E+02 -.150E+02 0.687E+02 0.778E+02 0.158E+02 -.712E+02 -.754E+01 -.770E+00 0.255E+01 -.136E-04 0.908E-04 0.149E-03 -.667E-01 -.352E+01 0.159E+03 -.315E+01 0.409E+01 -.164E+03 0.321E+01 -.555E+00 0.459E+01 -.302E-04 0.119E-03 -.555E-03 -.702E+02 -.150E+02 0.687E+02 0.778E+02 0.158E+02 -.712E+02 -.754E+01 -.770E+00 0.255E+01 -.136E-04 0.908E-04 0.149E-03 -.667E-01 -.352E+01 0.159E+03 -.315E+01 0.409E+01 -.164E+03 0.321E+01 -.555E+00 0.459E+01 -.302E-04 0.119E-03 -.555E-03 0.280E+02 0.263E+02 0.807E+02 -.301E+02 -.302E+02 -.845E+02 0.207E+01 0.383E+01 0.369E+01 -.905E-04 -.103E-03 -.257E-03 -.608E+02 -.332E+02 0.114E+03 0.677E+02 0.370E+02 -.115E+03 -.693E+01 -.374E+01 0.169E+01 0.945E-04 0.110E-04 0.181E-04 0.280E+02 0.263E+02 0.807E+02 -.301E+02 -.302E+02 -.845E+02 0.207E+01 0.383E+01 0.369E+01 -.905E-04 -.103E-03 -.257E-03 -.608E+02 -.332E+02 0.114E+03 0.677E+02 0.370E+02 -.115E+03 -.693E+01 -.374E+01 0.169E+01 0.945E-04 0.110E-04 0.181E-04 0.222E+01 -.201E+02 -.447E+02 -.334E+01 0.244E+02 0.391E+02 0.114E+01 -.423E+01 0.557E+01 -.127E-03 0.210E-03 -.925E-04 0.191E+02 0.612E+02 -.144E+03 -.196E+02 -.683E+02 0.141E+03 0.520E+00 0.709E+01 0.279E+01 0.568E-05 -.144E-03 -.513E-03 0.222E+01 -.201E+02 -.447E+02 -.334E+01 0.244E+02 0.391E+02 0.114E+01 -.423E+01 0.557E+01 -.127E-03 0.210E-03 -.925E-04 0.191E+02 0.612E+02 -.144E+03 -.196E+02 -.683E+02 0.141E+03 0.520E+00 0.709E+01 0.279E+01 0.568E-05 -.144E-03 -.513E-03 -.489E+02 0.144E+02 -.106E+03 0.550E+02 -.184E+02 0.105E+03 -.614E+01 0.401E+01 0.145E+01 0.226E-03 -.597E-04 -.241E-03 -.482E+02 -.200E+02 -.148E+03 0.544E+02 0.224E+02 0.145E+03 -.618E+01 -.243E+01 0.318E+01 0.149E-03 -.171E-03 -.590E-03 -.489E+02 0.144E+02 -.106E+03 0.550E+02 -.184E+02 0.105E+03 -.614E+01 0.401E+01 0.145E+01 0.226E-03 -.597E-04 -.241E-03 -.482E+02 -.200E+02 -.148E+03 0.544E+02 0.224E+02 0.145E+03 -.618E+01 -.243E+01 0.318E+01 0.149E-03 -.171E-03 -.590E-03 0.477E+02 0.152E+02 -.105E+03 -.538E+02 -.192E+02 0.104E+03 0.605E+01 0.404E+01 0.142E+01 0.343E-03 0.284E-03 -.178E-03 0.511E+02 -.175E+02 -.148E+03 -.576E+02 0.198E+02 0.144E+03 0.642E+01 -.229E+01 0.324E+01 0.450E-04 0.104E-03 -.220E-03 0.477E+02 0.152E+02 -.105E+03 -.538E+02 -.192E+02 0.104E+03 0.605E+01 0.404E+01 0.142E+01 0.343E-03 0.284E-03 -.178E-03 0.511E+02 -.175E+02 -.148E+03 -.576E+02 0.198E+02 0.144E+03 0.642E+01 -.229E+01 0.324E+01 0.450E-04 0.104E-03 -.220E-03 -.310E+01 -.147E+02 -.435E+02 0.425E+01 0.185E+02 0.381E+02 -.116E+01 -.384E+01 0.540E+01 -.323E-03 -.399E-03 0.229E-03 -.136E+02 0.668E+02 -.156E+03 0.137E+02 -.743E+02 0.154E+03 -.141E+00 0.751E+01 0.198E+01 -.309E-03 0.695E-05 -.532E-03 -.310E+01 -.147E+02 -.435E+02 0.425E+01 0.185E+02 0.381E+02 -.116E+01 -.384E+01 0.540E+01 -.323E-03 -.399E-03 0.229E-03 -.136E+02 0.668E+02 -.156E+03 0.137E+02 -.743E+02 0.154E+03 -.141E+00 0.751E+01 0.198E+01 -.309E-03 0.695E-05 -.532E-03 0.427E+02 -.688E+02 -.193E+03 -.472E+02 0.758E+02 0.193E+03 0.452E+01 -.704E+01 -.904E-01 -.999E-04 -.388E-03 -.907E-03 0.394E+02 0.107E+02 -.300E+01 -.460E+02 -.122E+02 -.120E+01 0.668E+01 0.152E+01 0.415E+01 -.587E-04 0.645E-04 0.175E-03 0.427E+02 -.688E+02 -.193E+03 -.472E+02 0.758E+02 0.193E+03 0.452E+01 -.704E+01 -.904E-01 -.999E-04 -.388E-03 -.907E-03 0.394E+02 0.107E+02 -.300E+01 -.460E+02 -.122E+02 -.120E+01 0.668E+01 0.152E+01 0.415E+01 -.587E-04 0.645E-04 0.175E-03 0.251E+02 0.469E+02 -.248E+03 -.276E+02 -.520E+02 0.254E+03 0.255E+01 0.509E+01 -.623E+01 -.472E-03 0.262E-03 -.892E-03 -.331E+02 0.204E+02 -.632E+01 0.394E+02 -.230E+02 0.234E+01 -.631E+01 0.257E+01 0.394E+01 -.819E-04 -.618E-04 0.183E-03 0.251E+02 0.469E+02 -.248E+03 -.276E+02 -.520E+02 0.254E+03 0.255E+01 0.509E+01 -.623E+01 -.472E-03 0.262E-03 -.892E-03 -.331E+02 0.204E+02 -.632E+01 0.394E+02 -.230E+02 0.234E+01 -.631E+01 0.257E+01 0.394E+01 -.819E-04 -.618E-04 0.183E-03 ----------------------------------------------------------------------------------------------- 0.118E+02 0.166E+02 0.167E+03 -.831E-12 -.629E-12 0.340E-11 -.118E+02 -.166E+02 -.167E+03 0.864E-02 -.129E-01 -.403E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10416 -0.17256 15.16421 -0.025496 -0.010432 -0.009021 3.50107 4.77774 15.16421 -0.025496 -0.010432 -0.009021 6.85309 9.15253 21.22098 -0.001120 -0.003596 -0.001634 3.24785 4.20224 21.22098 -0.001120 -0.003596 -0.001634 3.19436 8.18812 19.00109 0.011835 -0.016733 0.002441 3.96970 1.47803 12.70255 0.055347 0.092621 -0.003672 6.79959 3.23783 19.00109 0.011835 -0.016733 0.002441 0.36446 6.42833 12.70255 0.055347 0.092621 -0.003672 0.82894 2.43272 18.81680 -0.011481 0.009524 0.004596 6.47993 7.33926 12.30308 0.023230 -0.038894 0.021660 4.43417 7.38302 18.81680 -0.011481 0.009524 0.004596 2.87470 2.38896 12.30308 0.023230 -0.038894 0.021660 3.22792 8.70675 20.48627 -0.003350 -0.002937 0.005594 4.09925 0.28773 11.89452 0.007886 -0.033778 0.026925 6.83315 3.75646 20.48627 -0.003350 -0.002937 0.005594 0.49402 5.23803 11.89452 0.007886 -0.033778 0.026925 3.13365 9.36117 18.15973 0.013353 0.012468 -0.011367 3.67901 1.01384 14.17516 -0.018352 0.000111 0.001912 6.73888 4.41087 18.15973 0.013353 0.012468 -0.011367 0.07377 5.96414 14.17516 -0.018352 0.000111 0.001912 2.01797 7.29737 18.87464 0.002270 -0.004575 0.000233 5.26052 2.26661 12.78409 -0.058924 -0.043917 -0.013841 5.62321 2.34707 18.87464 0.002270 -0.004575 0.000233 1.65528 7.21691 12.78409 -0.058924 -0.043917 -0.013841 1.21056 0.63117 16.58781 0.012052 -0.028244 -0.015942 5.56043 8.72304 14.19596 0.023583 -0.036322 -0.036288 4.81579 5.58146 16.58781 0.012052 -0.028244 -0.015942 1.95520 3.77274 14.19596 0.023583 -0.036322 -0.036288 1.91358 5.03607 16.63683 0.053809 0.008880 0.027707 4.97265 4.64547 13.85507 0.005799 -0.040809 -0.029327 5.51882 0.08577 16.63683 0.053809 0.008880 0.027707 1.36741 9.59577 13.85507 0.005799 -0.040809 -0.029327 0.63730 7.74661 15.91477 -0.009165 0.032971 0.029746 6.80073 1.87357 14.74040 0.018059 -0.000702 0.032578 4.24254 2.79632 15.91477 -0.009165 0.032971 0.029746 3.19549 6.82387 14.74040 0.018059 -0.000702 0.032578 1.19266 0.58887 20.68741 0.041626 0.003742 -0.016368 1.14287 7.85082 21.95967 0.022167 0.016783 -0.004449 4.79790 5.53916 20.68741 0.041626 0.003742 -0.016368 4.74810 2.90053 21.95967 0.022167 0.016783 -0.004449 1.66378 5.49764 20.68207 -0.011786 0.018558 -0.029399 1.74524 2.94709 21.99089 -0.024325 -0.016196 -0.023003 5.26901 0.54735 20.68207 -0.011786 0.018558 -0.029399 5.35048 7.89739 21.99089 -0.024325 -0.016196 -0.023003 3.20574 5.21819 23.11309 -0.003195 -0.012700 -0.017026 3.25133 3.39767 19.38591 0.005484 -0.002571 0.011105 6.81098 0.26790 23.11309 -0.003195 -0.012700 -0.017026 6.85657 8.34796 19.38591 0.005484 -0.002571 0.011105 0.98966 1.37413 17.17575 -0.003178 0.007039 0.012002 5.91709 8.16507 13.37831 0.001852 0.011558 0.024621 4.59490 6.32443 17.17575 -0.003178 0.007039 0.012002 2.31186 3.21477 13.37831 0.001852 0.011558 0.024621 1.93595 0.13777 17.01978 -0.026400 0.012714 0.015411 4.89616 9.34571 13.81639 0.007657 0.008799 -0.034880 5.54119 5.08806 17.01978 -0.026400 0.012714 0.015411 1.29093 4.39542 13.81639 0.007657 0.008799 -0.034880 1.21030 4.54232 16.17262 -0.035362 -0.013422 -0.040609 5.83078 5.14931 13.93332 0.017087 0.021907 0.017830 4.81553 9.49262 16.17262 -0.035362 -0.013422 -0.040609 2.22555 0.19901 13.93332 0.017087 0.021907 0.017830 1.57866 5.96082 16.62999 -0.006388 0.016480 -0.006138 5.10577 3.85781 13.25116 -0.017591 0.018165 0.026531 5.18390 1.01052 16.62999 -0.006388 0.016480 -0.006138 1.50053 8.80810 13.25116 -0.017591 0.018165 0.026531 1.56584 7.83766 15.59738 0.007424 0.010505 -0.007626 6.20603 1.98791 13.89005 -0.023320 0.003708 -0.030911 5.17107 2.88737 15.59738 0.007424 0.010505 -0.007626 2.60079 6.93820 13.89005 -0.023320 0.003708 -0.030911 0.29053 7.04583 15.22091 -0.018258 -0.006810 -0.014046 0.43362 2.33133 14.52395 0.002827 0.007163 -0.000750 3.89577 2.09554 15.22091 -0.018258 -0.006810 -0.014046 4.03885 7.28163 14.52395 0.002827 0.007163 -0.000750 1.03860 1.18838 19.89007 0.007174 -0.007268 0.003604 1.08340 6.93227 21.58441 -0.002882 -0.011202 -0.010667 4.64384 6.13867 19.89007 0.007174 -0.007268 0.003604 4.68864 1.98197 21.58441 -0.002882 -0.011202 -0.010667 2.00861 0.05366 20.48074 -0.047896 0.020915 0.025548 1.98014 8.17036 21.51362 -0.008931 -0.010894 0.031523 5.61385 5.00395 20.48074 -0.047896 0.020915 0.025548 5.58537 3.22007 21.51362 -0.008931 -0.010894 0.031523 0.85230 4.95237 20.48048 0.020460 0.006731 0.011032 0.90058 3.24047 21.55204 0.005993 -0.017318 0.008148 4.45754 0.00207 20.48048 0.020460 0.006731 0.011032 4.50581 8.19077 21.55204 0.005993 -0.017318 0.008148 1.83063 6.08152 19.86575 -0.000536 -0.000850 0.002318 1.75846 1.99217 21.72468 0.012549 0.010555 0.012210 5.43587 1.13122 19.86575 -0.000536 -0.000850 0.002318 5.36369 6.94247 21.72468 0.012549 0.010555 0.012210 2.66135 6.02700 23.14049 -0.005404 -0.002304 0.011751 2.43514 3.20284 18.87087 -0.011770 0.000680 -0.011684 6.26659 1.07670 23.14049 -0.005404 -0.002304 0.011751 6.04038 8.15313 18.87087 -0.011770 0.000680 -0.011684 -0.71543 -0.30141 23.83632 -0.005653 0.005942 0.003780 0.43431 8.01995 18.88841 0.001237 0.003954 -0.002163 2.88980 4.64889 23.83632 -0.005653 0.005942 0.003780 4.03955 3.06965 18.88841 0.001237 0.003954 -0.002163 ----------------------------------------------------------------------------------- total drift: -0.000893 0.001606 -0.000646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8397154397 eV energy without entropy= -504.8397154397 energy(sigma->0) = -504.83971544 d Force = 0.1935764E-02[ 0.165E-02, 0.222E-02] d Energy = 0.1953519E-02-0.178E-04 d Force =-0.2814985E+02[-0.281E+02,-0.282E+02] d Ewald =-0.2814985E+02 0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001954 1 .order -0.001936 -0.002224 -0.001647 (g-gl).g = 0.103E-01 g.g = 0.104E-01 gl.gl = 0.848E-02 g(Force) = 0.104E-01 g(Stress)= 0.000E+00 ortho = 0.322E-03 gamma = 1.21123 trial = 0.20609 opt step = 0.79484 (harmonic = 0.79484) maximal distance =0.01793331 next E = -504.842051 (d E = -0.00429) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3375477E-01 (-0.1801690E+01) number of electron 320.0000017 magnetization augmentation part 24.2884523 magnetization free energy = -0.499437168376E+03 energy without entropy= -0.499437168376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3537622E-01 (-0.3725438E-01) number of electron 320.0000017 magnetization augmentation part 24.2887568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.499472544596E+03 energy without entropy= -0.499472544596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1395968E-02 (-0.7029810E-03) number of electron 320.0000017 magnetization augmentation part 24.2896149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 0.9672 1.9474 free energy = -0.499471148628E+03 energy without entropy= -0.499471148628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1575172E-03 (-0.5701663E-03) number of electron 320.0000017 magnetization augmentation part 24.2902008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.1764 0.9816 0.9816 free energy = -0.499470991111E+03 energy without entropy= -0.499470991111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1313700E-05 (-0.1196274E-03) number of electron 320.0000017 magnetization augmentation part 24.2896250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.4509 1.0512 1.0512 0.8338 free energy = -0.499470989797E+03 energy without entropy= -0.499470989797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4374440E-04 (-0.1372623E-04) number of electron 320.0000017 magnetization augmentation part 24.2896630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.4628 1.2081 1.2081 0.9521 0.9521 free energy = -0.499471033542E+03 energy without entropy= -0.499471033542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2271652E-04 (-0.1190513E-05) number of electron 320.0000017 magnetization augmentation part 24.2896202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 2.6415 1.9837 1.0745 0.8597 1.0171 1.0171 free energy = -0.499471056258E+03 energy without entropy= -0.499471056258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2645692E-04 (-0.1105987E-05) number of electron 320.0000017 magnetization augmentation part 24.2895993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.6088 1.7040 1.2041 1.2041 0.9734 1.0371 1.0371 free energy = -0.499471082715E+03 energy without entropy= -0.499471082715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1350997E-04 (-0.1737093E-06) number of electron 320.0000017 magnetization augmentation part 24.2896165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.5774 2.1908 1.4921 1.3262 1.0233 1.0233 0.9147 0.9147 free energy = -0.499471096225E+03 energy without entropy= -0.499471096225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1520830E-04 (-0.9920490E-07) number of electron 320.0000017 magnetization augmentation part 24.2896257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.7722 2.4011 1.8273 1.0384 1.0384 0.9503 0.9503 1.1492 1.1492 free energy = -0.499471111433E+03 energy without entropy= -0.499471111433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1178394E-04 (-0.7519935E-07) number of electron 320.0000017 magnetization augmentation part 24.2896238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 3.3113 2.5063 2.0063 1.3944 1.3944 1.0175 1.0175 0.9925 0.9092 0.9092 free energy = -0.499471123217E+03 energy without entropy= -0.499471123217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1106734E-04 (-0.6722755E-07) number of electron 320.0000017 magnetization augmentation part 24.2896213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 3.7192 2.6108 1.8876 1.8876 1.0612 1.0612 1.1246 1.1246 1.0946 0.8962 0.8962 free energy = -0.499471134285E+03 energy without entropy= -0.499471134285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 444( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5496746E-05 (-0.3186197E-07) number of electron 320.0000017 magnetization augmentation part 24.2896213 magnetization free energy = -0.499471139781E+03 energy without entropy= -0.499471139781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6902 2 -41.6902 3 -44.6988 4 -44.6988 5-100.1406 6 -96.1654 7-100.1406 8 -96.1654 9 -79.9115 10 -75.8220 11 -79.9115 12 -75.8220 13 -80.2329 14 -75.4722 15 -80.2329 16 -75.4722 17 -79.4757 18 -76.2386 19 -79.4757 20 -76.2386 21 -79.8361 22 -76.0638 23 -79.8361 24 -76.0638 25 -78.5732 26 -77.1853 27 -78.5732 28 -77.1853 29 -78.5772 30 -76.6904 31 -78.5772 32 -76.6904 33 -77.5804 34 -77.3789 35 -77.5804 36 -77.3789 37 -80.8198 38 -80.7509 39 -80.8198 40 -80.7509 41 -80.7666 42 -80.6808 43 -80.7666 44 -80.6808 45 -81.5944 46 -79.9555 47 -81.5944 48 -79.9555 49 -42.5344 50 -39.4137 51 -42.5344 52 -39.4137 53 -42.3203 54 -40.7340 55 -42.3203 56 -40.7340 57 -42.3535 58 -39.9414 59 -42.3535 60 -39.9414 61 -42.1580 62 -39.8410 63 -42.1580 64 -39.8410 65 -41.4527 66 -39.7691 67 -41.4527 68 -39.7691 69 -40.0372 70 -41.1227 71 -40.0372 72 -41.1227 73 -43.7762 74 -44.2300 75 -43.7762 76 -44.2300 77 -44.1870 78 -44.1189 79 -44.1870 80 -44.1189 81 -44.1277 82 -44.1688 83 -44.1277 84 -44.1688 85 -43.5867 86 -44.1679 87 -43.5867 88 -44.1679 89 -45.3765 90 -43.3683 91 -45.3765 92 -43.3683 93 -45.4092 94 -43.2855 95 -45.4092 96 -43.2855 E-fermi : -1.8393 XC(G=0): -4.2247 alpha+bet : -3.1374 Fermi energy: -1.8392954623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5974 2.00000 2 -28.5791 2.00000 3 -26.2968 2.00000 4 -26.2833 2.00000 5 -25.7745 2.00000 6 -25.6772 2.00000 7 -25.5840 2.00000 8 -25.5043 2.00000 9 -25.4991 2.00000 10 -25.2606 2.00000 11 -25.1456 2.00000 12 -25.0988 2.00000 13 -24.6858 2.00000 14 -24.6783 2.00000 15 -24.5918 2.00000 16 -24.5697 2.00000 17 -24.4624 2.00000 18 -24.4412 2.00000 19 -24.4049 2.00000 20 -24.3857 2.00000 21 -24.1878 2.00000 22 -24.0926 2.00000 23 -23.3735 2.00000 24 -23.3467 2.00000 25 -23.2707 2.00000 26 -23.2664 2.00000 27 -22.2365 2.00000 28 -22.2356 2.00000 29 -21.9157 2.00000 30 -21.9121 2.00000 31 -21.7468 2.00000 32 -21.6652 2.00000 33 -21.3703 2.00000 34 -21.2564 2.00000 35 -20.5289 2.00000 36 -20.4529 2.00000 37 -20.4171 2.00000 38 -20.3865 2.00000 39 -20.2219 2.00000 40 -20.1531 2.00000 41 -14.8958 2.00000 42 -14.5100 2.00000 43 -14.1268 2.00000 44 -14.0951 2.00000 45 -13.9171 2.00000 46 -13.8038 2.00000 47 -13.5451 2.00000 48 -13.2147 2.00000 49 -13.0013 2.00000 50 -12.8917 2.00000 51 -12.8877 2.00000 52 -12.8785 2.00000 53 -12.6766 2.00000 54 -12.6425 2.00000 55 -12.0798 2.00000 56 -11.9107 2.00000 57 -11.8638 2.00000 58 -11.7145 2.00000 59 -11.6720 2.00000 60 -11.3156 2.00000 61 -11.2649 2.00000 62 -11.2619 2.00000 63 -11.1386 2.00000 64 -11.0100 2.00000 65 -10.8765 2.00000 66 -10.8190 2.00000 67 -10.7912 2.00000 68 -10.7202 2.00000 69 -10.6168 2.00000 70 -10.5676 2.00000 71 -10.4236 2.00000 72 -10.3506 2.00000 73 -10.2482 2.00000 74 -10.1334 2.00000 75 -10.0970 2.00000 76 -10.0706 2.00000 77 -10.0608 2.00000 78 -9.8245 2.00000 79 -9.7984 2.00000 80 -9.7412 2.00000 81 -9.7060 2.00000 82 -9.6915 2.00000 83 -9.6610 2.00000 84 -9.5295 2.00000 85 -9.2277 2.00000 86 -8.9233 2.00000 87 -8.8332 2.00000 88 -8.7051 2.00000 89 -8.5711 2.00000 90 -8.5392 2.00000 91 -8.4973 2.00000 92 -8.4094 2.00000 93 -8.3947 2.00000 94 -8.3320 2.00000 95 -8.2971 2.00000 96 -8.2663 2.00000 97 -8.1644 2.00000 98 -8.1181 2.00000 99 -8.0428 2.00000 100 -8.0183 2.00000 101 -7.9940 2.00000 102 -7.9720 2.00000 103 -7.9657 2.00000 104 -7.9472 2.00000 105 -7.8929 2.00000 106 -7.8791 2.00000 107 -7.8086 2.00000 108 -7.8069 2.00000 109 -7.7697 2.00000 110 -7.6099 2.00000 111 -7.5961 2.00000 112 -7.5590 2.00000 113 -7.5489 2.00000 114 -7.3747 2.00000 115 -7.2665 2.00000 116 -7.0220 2.00000 117 -6.9221 2.00000 118 -6.8659 2.00000 119 -6.8534 2.00000 120 -6.8164 2.00000 121 -6.7594 2.00000 122 -6.7267 2.00000 123 -6.5916 2.00000 124 -6.5865 2.00000 125 -6.4187 2.00000 126 -6.4027 2.00000 127 -6.3114 2.00000 128 -6.2924 2.00000 129 -6.2456 2.00000 130 -6.1599 2.00000 131 -6.1083 2.00000 132 -6.0498 2.00000 133 -5.4710 2.00000 134 -5.4272 2.00000 135 -5.3913 2.00000 136 -5.2971 2.00000 137 -5.1463 2.00000 138 -5.0746 2.00000 139 -4.9532 2.00000 140 -4.8164 2.00000 141 -4.6034 2.00000 142 -4.5781 2.00000 143 -4.5245 2.00000 144 -4.3628 2.00000 145 -4.3615 2.00000 146 -4.2744 2.00000 147 -4.0303 2.00000 148 -4.0105 2.00000 149 -3.9402 2.00000 150 -3.9172 2.00000 151 -3.8246 2.00000 152 -3.8077 2.00000 153 -3.6032 2.00000 154 -3.4979 2.00000 155 -2.5592 2.00000 156 -2.5118 2.00000 157 -2.3721 2.00000 158 -2.2666 2.00000 159 -2.0871 2.00000 160 -2.0694 2.00000 161 -1.4297 0.00000 162 -0.1601 0.00000 163 0.0584 0.00000 164 0.4834 0.00000 165 1.0473 0.00000 166 1.2860 0.00000 167 1.6976 0.00000 168 1.8452 0.00000 169 1.9413 0.00000 170 1.9919 0.00000 171 2.0708 0.00000 172 2.3321 0.00000 173 2.4379 0.00000 174 2.4449 0.00000 175 2.6110 0.00000 176 2.7914 0.00000 177 2.8785 0.00000 178 2.9083 0.00000 179 2.9266 0.00000 180 2.9850 0.00000 181 3.0097 0.00000 182 3.1943 0.00000 183 3.2549 0.00000 184 3.3126 0.00000 185 3.4241 0.00000 186 3.4405 0.00000 187 3.5819 0.00000 188 3.6935 0.00000 189 3.7691 0.00000 190 3.7728 0.00000 191 3.8631 0.00000 192 3.9674 0.00000 193 4.0974 0.00000 194 4.1108 0.00000 195 4.1863 0.00000 196 4.1957 0.00000 197 4.2581 0.00000 198 4.4424 0.00000 199 4.4727 0.00000 200 4.5510 0.00000 201 4.7512 0.00000 202 5.0616 0.00000 203 5.0688 0.00000 204 5.0863 0.00000 205 5.1399 0.00000 206 5.1857 0.00000 207 5.1894 0.00000 208 5.2869 0.00000 209 5.3481 0.00000 210 5.3685 0.00000 211 5.4137 0.00000 212 5.4483 0.00000 213 5.5094 0.00000 214 5.5553 0.00000 215 5.5969 0.00000 216 5.6442 0.00000 217 5.6905 0.00000 218 5.7613 0.00000 219 5.7911 0.00000 220 5.7976 0.00000 221 5.8056 0.00000 222 5.9181 0.00000 223 5.9893 0.00000 224 6.0056 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5907 2.00000 2 -28.5816 2.00000 3 -26.2927 2.00000 4 -26.2860 2.00000 5 -25.7572 2.00000 6 -25.7117 2.00000 7 -25.5600 2.00000 8 -25.5223 2.00000 9 -25.4485 2.00000 10 -25.3305 2.00000 11 -25.1389 2.00000 12 -25.1163 2.00000 13 -24.7376 2.00000 14 -24.7258 2.00000 15 -24.5854 2.00000 16 -24.5744 2.00000 17 -24.5135 2.00000 18 -24.4977 2.00000 19 -24.2812 2.00000 20 -24.2576 2.00000 21 -24.1680 2.00000 22 -24.1000 2.00000 23 -23.3690 2.00000 24 -23.3557 2.00000 25 -23.2684 2.00000 26 -23.2665 2.00000 27 -22.2325 2.00000 28 -22.2324 2.00000 29 -21.9529 2.00000 30 -21.9508 2.00000 31 -21.6959 2.00000 32 -21.6561 2.00000 33 -21.3328 2.00000 34 -21.2781 2.00000 35 -20.5077 2.00000 36 -20.4657 2.00000 37 -20.4192 2.00000 38 -20.4076 2.00000 39 -20.2013 2.00000 40 -20.1670 2.00000 41 -14.8664 2.00000 42 -14.6926 2.00000 43 -14.1200 2.00000 44 -14.1025 2.00000 45 -13.9221 2.00000 46 -13.8525 2.00000 47 -13.4062 2.00000 48 -13.3175 2.00000 49 -13.1382 2.00000 50 -13.1071 2.00000 51 -12.8512 2.00000 52 -12.8285 2.00000 53 -12.6317 2.00000 54 -12.5694 2.00000 55 -12.0129 2.00000 56 -11.9896 2.00000 57 -11.6573 2.00000 58 -11.5698 2.00000 59 -11.5656 2.00000 60 -11.3292 2.00000 61 -11.2715 2.00000 62 -11.2492 2.00000 63 -11.0749 2.00000 64 -10.9966 2.00000 65 -10.8935 2.00000 66 -10.8783 2.00000 67 -10.8185 2.00000 68 -10.6923 2.00000 69 -10.5804 2.00000 70 -10.5373 2.00000 71 -10.3369 2.00000 72 -10.3000 2.00000 73 -10.1666 2.00000 74 -10.1372 2.00000 75 -10.1122 2.00000 76 -10.0949 2.00000 77 -10.0768 2.00000 78 -10.0155 2.00000 79 -9.7689 2.00000 80 -9.7392 2.00000 81 -9.7215 2.00000 82 -9.6561 2.00000 83 -9.5960 2.00000 84 -9.4954 2.00000 85 -9.1895 2.00000 86 -8.9618 2.00000 87 -8.8712 2.00000 88 -8.7468 2.00000 89 -8.6254 2.00000 90 -8.5900 2.00000 91 -8.4020 2.00000 92 -8.3935 2.00000 93 -8.3485 2.00000 94 -8.3399 2.00000 95 -8.2695 2.00000 96 -8.2486 2.00000 97 -8.1907 2.00000 98 -8.1538 2.00000 99 -8.1107 2.00000 100 -8.0764 2.00000 101 -8.0684 2.00000 102 -8.0304 2.00000 103 -8.0095 2.00000 104 -7.9065 2.00000 105 -7.9032 2.00000 106 -7.8408 2.00000 107 -7.8100 2.00000 108 -7.7437 2.00000 109 -7.7002 2.00000 110 -7.6251 2.00000 111 -7.5988 2.00000 112 -7.5950 2.00000 113 -7.5419 2.00000 114 -7.5402 2.00000 115 -7.1884 2.00000 116 -7.1139 2.00000 117 -6.9030 2.00000 118 -6.8974 2.00000 119 -6.8388 2.00000 120 -6.7824 2.00000 121 -6.7698 2.00000 122 -6.7445 2.00000 123 -6.5067 2.00000 124 -6.5032 2.00000 125 -6.4335 2.00000 126 -6.4058 2.00000 127 -6.3603 2.00000 128 -6.2681 2.00000 129 -6.2415 2.00000 130 -6.2410 2.00000 131 -6.1610 2.00000 132 -6.1389 2.00000 133 -5.5033 2.00000 134 -5.4747 2.00000 135 -5.3698 2.00000 136 -5.3019 2.00000 137 -5.1063 2.00000 138 -5.0703 2.00000 139 -4.9137 2.00000 140 -4.8601 2.00000 141 -4.6019 2.00000 142 -4.5884 2.00000 143 -4.4618 2.00000 144 -4.3981 2.00000 145 -4.3707 2.00000 146 -4.3401 2.00000 147 -4.0509 2.00000 148 -4.0448 2.00000 149 -3.9153 2.00000 150 -3.8866 2.00000 151 -3.8260 2.00000 152 -3.8259 2.00000 153 -3.5689 2.00000 154 -3.5154 2.00000 155 -2.5344 2.00000 156 -2.5124 2.00000 157 -2.3433 2.00000 158 -2.2910 2.00000 159 -2.0891 2.00000 160 -2.0807 2.00000 161 -1.0644 0.00000 162 -0.3279 0.00000 163 0.3969 0.00000 164 0.6204 0.00000 165 0.7539 0.00000 166 1.3082 0.00000 167 1.4611 0.00000 168 1.7059 0.00000 169 1.8708 0.00000 170 1.9677 0.00000 171 2.1775 0.00000 172 2.3443 0.00000 173 2.4478 0.00000 174 2.5126 0.00000 175 2.5666 0.00000 176 2.7024 0.00000 177 2.8460 0.00000 178 2.9125 0.00000 179 3.0071 0.00000 180 3.0772 0.00000 181 3.1010 0.00000 182 3.1562 0.00000 183 3.3213 0.00000 184 3.3469 0.00000 185 3.4309 0.00000 186 3.4699 0.00000 187 3.5222 0.00000 188 3.5405 0.00000 189 3.7627 0.00000 190 3.8869 0.00000 191 3.9572 0.00000 192 3.9878 0.00000 193 4.2419 0.00000 194 4.2618 0.00000 195 4.3312 0.00000 196 4.3763 0.00000 197 4.3829 0.00000 198 4.4740 0.00000 199 4.6291 0.00000 200 4.6367 0.00000 201 4.7321 0.00000 202 4.7794 0.00000 203 4.8736 0.00000 204 5.0050 0.00000 205 5.0364 0.00000 206 5.1085 0.00000 207 5.1209 0.00000 208 5.2474 0.00000 209 5.2520 0.00000 210 5.3346 0.00000 211 5.3892 0.00000 212 5.4026 0.00000 213 5.5605 0.00000 214 5.5799 0.00000 215 5.6647 0.00000 216 5.6836 0.00000 217 5.7407 0.00000 218 5.7605 0.00000 219 5.8136 0.00000 220 5.8210 0.00000 221 5.8591 0.00000 222 5.8810 0.00000 223 5.9944 0.00000 224 6.0325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5883 2.00000 2 -28.5883 2.00000 3 -26.2899 2.00000 4 -26.2899 2.00000 5 -25.7211 2.00000 6 -25.7211 2.00000 7 -25.6057 2.00000 8 -25.6057 2.00000 9 -25.2910 2.00000 10 -25.2910 2.00000 11 -25.1598 2.00000 12 -25.1598 2.00000 13 -24.6804 2.00000 14 -24.6804 2.00000 15 -24.5808 2.00000 16 -24.5808 2.00000 17 -24.4514 2.00000 18 -24.4514 2.00000 19 -24.3950 2.00000 20 -24.3950 2.00000 21 -24.1368 2.00000 22 -24.1368 2.00000 23 -23.3606 2.00000 24 -23.3606 2.00000 25 -23.2686 2.00000 26 -23.2686 2.00000 27 -22.2360 2.00000 28 -22.2360 2.00000 29 -21.9148 2.00000 30 -21.9148 2.00000 31 -21.7051 2.00000 32 -21.7051 2.00000 33 -21.3171 2.00000 34 -21.3171 2.00000 35 -20.4881 2.00000 36 -20.4881 2.00000 37 -20.3994 2.00000 38 -20.3994 2.00000 39 -20.1886 2.00000 40 -20.1886 2.00000 41 -14.7538 2.00000 42 -14.7538 2.00000 43 -14.1063 2.00000 44 -14.1063 2.00000 45 -13.6948 2.00000 46 -13.6948 2.00000 47 -13.5167 2.00000 48 -13.5167 2.00000 49 -12.9634 2.00000 50 -12.9634 2.00000 51 -12.8536 2.00000 52 -12.8536 2.00000 53 -12.7070 2.00000 54 -12.7070 2.00000 55 -11.9541 2.00000 56 -11.9541 2.00000 57 -11.7349 2.00000 58 -11.7349 2.00000 59 -11.5407 2.00000 60 -11.5407 2.00000 61 -11.2709 2.00000 62 -11.2709 2.00000 63 -11.0417 2.00000 64 -11.0417 2.00000 65 -10.8744 2.00000 66 -10.8744 2.00000 67 -10.8029 2.00000 68 -10.8029 2.00000 69 -10.5837 2.00000 70 -10.5837 2.00000 71 -10.3809 2.00000 72 -10.3809 2.00000 73 -10.1564 2.00000 74 -10.1564 2.00000 75 -10.1115 2.00000 76 -10.1115 2.00000 77 -9.8837 2.00000 78 -9.8837 2.00000 79 -9.8046 2.00000 80 -9.8046 2.00000 81 -9.6961 2.00000 82 -9.6961 2.00000 83 -9.6131 2.00000 84 -9.6131 2.00000 85 -9.0536 2.00000 86 -9.0536 2.00000 87 -8.7446 2.00000 88 -8.7446 2.00000 89 -8.5502 2.00000 90 -8.5502 2.00000 91 -8.4929 2.00000 92 -8.4929 2.00000 93 -8.3464 2.00000 94 -8.3464 2.00000 95 -8.2457 2.00000 96 -8.2457 2.00000 97 -8.1827 2.00000 98 -8.1827 2.00000 99 -8.0642 2.00000 100 -8.0642 2.00000 101 -8.0315 2.00000 102 -8.0315 2.00000 103 -7.9019 2.00000 104 -7.9019 2.00000 105 -7.8273 2.00000 106 -7.8273 2.00000 107 -7.7832 2.00000 108 -7.7832 2.00000 109 -7.6837 2.00000 110 -7.6837 2.00000 111 -7.5764 2.00000 112 -7.5764 2.00000 113 -7.5341 2.00000 114 -7.5341 2.00000 115 -7.1774 2.00000 116 -7.1774 2.00000 117 -6.9329 2.00000 118 -6.9329 2.00000 119 -6.8214 2.00000 120 -6.8214 2.00000 121 -6.7561 2.00000 122 -6.7561 2.00000 123 -6.5176 2.00000 124 -6.5176 2.00000 125 -6.3838 2.00000 126 -6.3838 2.00000 127 -6.2799 2.00000 128 -6.2799 2.00000 129 -6.2526 2.00000 130 -6.2526 2.00000 131 -6.0857 2.00000 132 -6.0857 2.00000 133 -5.4274 2.00000 134 -5.4274 2.00000 135 -5.3464 2.00000 136 -5.3464 2.00000 137 -5.1181 2.00000 138 -5.1181 2.00000 139 -4.8746 2.00000 140 -4.8746 2.00000 141 -4.5747 2.00000 142 -4.5747 2.00000 143 -4.4171 2.00000 144 -4.4171 2.00000 145 -4.3711 2.00000 146 -4.3711 2.00000 147 -4.0388 2.00000 148 -4.0388 2.00000 149 -3.8963 2.00000 150 -3.8963 2.00000 151 -3.8433 2.00000 152 -3.8433 2.00000 153 -3.5465 2.00000 154 -3.5465 2.00000 155 -2.5282 2.00000 156 -2.5282 2.00000 157 -2.3191 2.00000 158 -2.3191 2.00000 159 -2.0831 2.00000 160 -2.0831 2.00000 161 -0.9828 0.00000 162 -0.9828 0.00000 163 0.4528 0.00000 164 0.4528 0.00000 165 1.3049 0.00000 166 1.3049 0.00000 167 1.6021 0.00000 168 1.6021 0.00000 169 1.9934 0.00000 170 1.9934 0.00000 171 2.2269 0.00000 172 2.2269 0.00000 173 2.5365 0.00000 174 2.5365 0.00000 175 2.6468 0.00000 176 2.6468 0.00000 177 2.8947 0.00000 178 2.8947 0.00000 179 2.9641 0.00000 180 2.9641 0.00000 181 3.0865 0.00000 182 3.0865 0.00000 183 3.2030 0.00000 184 3.2030 0.00000 185 3.4676 0.00000 186 3.4676 0.00000 187 3.5562 0.00000 188 3.5562 0.00000 189 3.7088 0.00000 190 3.7088 0.00000 191 3.8806 0.00000 192 3.8806 0.00000 193 4.2764 0.00000 194 4.2764 0.00000 195 4.3669 0.00000 196 4.3669 0.00000 197 4.4604 0.00000 198 4.4604 0.00000 199 4.6010 0.00000 200 4.6010 0.00000 201 4.8333 0.00000 202 4.8333 0.00000 203 4.9037 0.00000 204 4.9037 0.00000 205 4.9908 0.00000 206 4.9908 0.00000 207 5.2096 0.00000 208 5.2096 0.00000 209 5.2870 0.00000 210 5.2870 0.00000 211 5.4457 0.00000 212 5.4457 0.00000 213 5.4984 0.00000 214 5.4984 0.00000 215 5.5928 0.00000 216 5.5928 0.00000 217 5.7536 0.00000 218 5.7536 0.00000 219 5.8963 0.00000 220 5.8963 0.00000 221 5.9449 0.00000 222 5.9449 0.00000 223 6.0521 0.00000 224 6.0521 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5862 2.00000 2 -28.5861 2.00000 3 -26.2901 2.00000 4 -26.2881 2.00000 5 -25.7140 2.00000 6 -25.7041 2.00000 7 -25.6300 2.00000 8 -25.6205 2.00000 9 -25.2774 2.00000 10 -25.2760 2.00000 11 -25.1877 2.00000 12 -25.1701 2.00000 13 -24.7461 2.00000 14 -24.7368 2.00000 15 -24.5811 2.00000 16 -24.5787 2.00000 17 -24.5107 2.00000 18 -24.4941 2.00000 19 -24.2709 2.00000 20 -24.2684 2.00000 21 -24.1305 2.00000 22 -24.1298 2.00000 23 -23.3675 2.00000 24 -23.3564 2.00000 25 -23.2686 2.00000 26 -23.2673 2.00000 27 -22.2335 2.00000 28 -22.2316 2.00000 29 -21.9606 2.00000 30 -21.9479 2.00000 31 -21.6899 2.00000 32 -21.6514 2.00000 33 -21.3350 2.00000 34 -21.2814 2.00000 35 -20.5118 2.00000 36 -20.4639 2.00000 37 -20.4170 2.00000 38 -20.4080 2.00000 39 -20.2083 2.00000 40 -20.1597 2.00000 41 -14.8083 2.00000 42 -14.7874 2.00000 43 -14.1120 2.00000 44 -14.1022 2.00000 45 -13.8108 2.00000 46 -13.7851 2.00000 47 -13.4584 2.00000 48 -13.4534 2.00000 49 -13.1421 2.00000 50 -13.1080 2.00000 51 -12.8599 2.00000 52 -12.8446 2.00000 53 -12.6151 2.00000 54 -12.5917 2.00000 55 -11.9171 2.00000 56 -11.8295 2.00000 57 -11.7407 2.00000 58 -11.7132 2.00000 59 -11.5156 2.00000 60 -11.3529 2.00000 61 -11.3122 2.00000 62 -11.1809 2.00000 63 -11.0600 2.00000 64 -11.0025 2.00000 65 -10.9211 2.00000 66 -10.8813 2.00000 67 -10.8302 2.00000 68 -10.7169 2.00000 69 -10.6339 2.00000 70 -10.4406 2.00000 71 -10.3388 2.00000 72 -10.2505 2.00000 73 -10.1565 2.00000 74 -10.1530 2.00000 75 -10.1092 2.00000 76 -10.0853 2.00000 77 -10.0601 2.00000 78 -10.0149 2.00000 79 -9.7579 2.00000 80 -9.7529 2.00000 81 -9.6973 2.00000 82 -9.6916 2.00000 83 -9.5711 2.00000 84 -9.5655 2.00000 85 -9.1458 2.00000 86 -9.0890 2.00000 87 -8.7913 2.00000 88 -8.7891 2.00000 89 -8.6695 2.00000 90 -8.6029 2.00000 91 -8.4040 2.00000 92 -8.3727 2.00000 93 -8.3454 2.00000 94 -8.3221 2.00000 95 -8.2668 2.00000 96 -8.2363 2.00000 97 -8.1973 2.00000 98 -8.1819 2.00000 99 -8.1527 2.00000 100 -8.1180 2.00000 101 -8.0427 2.00000 102 -8.0303 2.00000 103 -7.9270 2.00000 104 -7.9036 2.00000 105 -7.8302 2.00000 106 -7.8234 2.00000 107 -7.7354 2.00000 108 -7.7143 2.00000 109 -7.7064 2.00000 110 -7.6532 2.00000 111 -7.6273 2.00000 112 -7.5766 2.00000 113 -7.5462 2.00000 114 -7.5016 2.00000 115 -7.2733 2.00000 116 -7.1103 2.00000 117 -7.0443 2.00000 118 -6.8674 2.00000 119 -6.8285 2.00000 120 -6.7825 2.00000 121 -6.7729 2.00000 122 -6.7148 2.00000 123 -6.5463 2.00000 124 -6.4529 2.00000 125 -6.4422 2.00000 126 -6.3737 2.00000 127 -6.3736 2.00000 128 -6.2899 2.00000 129 -6.2466 2.00000 130 -6.2443 2.00000 131 -6.1477 2.00000 132 -6.1421 2.00000 133 -5.5311 2.00000 134 -5.4398 2.00000 135 -5.3583 2.00000 136 -5.2886 2.00000 137 -5.0959 2.00000 138 -5.0757 2.00000 139 -4.9291 2.00000 140 -4.8747 2.00000 141 -4.6126 2.00000 142 -4.5325 2.00000 143 -4.4961 2.00000 144 -4.4267 2.00000 145 -4.3462 2.00000 146 -4.3448 2.00000 147 -4.0399 2.00000 148 -4.0387 2.00000 149 -3.9381 2.00000 150 -3.8765 2.00000 151 -3.8336 2.00000 152 -3.8330 2.00000 153 -3.5559 2.00000 154 -3.5156 2.00000 155 -2.5399 2.00000 156 -2.5129 2.00000 157 -2.3588 2.00000 158 -2.2719 2.00000 159 -2.0972 2.00000 160 -2.0686 2.00000 161 -0.7279 0.00000 162 -0.6889 0.00000 163 0.3233 0.00000 164 0.3668 0.00000 165 1.0533 0.00000 166 1.0752 0.00000 167 1.5754 0.00000 168 1.7502 0.00000 169 2.0471 0.00000 170 2.0944 0.00000 171 2.2450 0.00000 172 2.3832 0.00000 173 2.4128 0.00000 174 2.5385 0.00000 175 2.7165 0.00000 176 2.7287 0.00000 177 2.7970 0.00000 178 2.9153 0.00000 179 3.0495 0.00000 180 3.0984 0.00000 181 3.1141 0.00000 182 3.1494 0.00000 183 3.2577 0.00000 184 3.3260 0.00000 185 3.3698 0.00000 186 3.4740 0.00000 187 3.5172 0.00000 188 3.5738 0.00000 189 3.6487 0.00000 190 3.7055 0.00000 191 3.9494 0.00000 192 3.9782 0.00000 193 4.1482 0.00000 194 4.1577 0.00000 195 4.2915 0.00000 196 4.3999 0.00000 197 4.5310 0.00000 198 4.5390 0.00000 199 4.6576 0.00000 200 4.6774 0.00000 201 4.7877 0.00000 202 4.8147 0.00000 203 4.8606 0.00000 204 4.9230 0.00000 205 4.9262 0.00000 206 4.9938 0.00000 207 5.1058 0.00000 208 5.1653 0.00000 209 5.1659 0.00000 210 5.3265 0.00000 211 5.4311 0.00000 212 5.4577 0.00000 213 5.5449 0.00000 214 5.5762 0.00000 215 5.5960 0.00000 216 5.6229 0.00000 217 5.6370 0.00000 218 5.7166 0.00000 219 5.7649 0.00000 220 5.8242 0.00000 221 5.8428 0.00000 222 5.9063 0.00000 223 5.9094 0.00000 224 5.9479 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.002 0.006 -0.004 9.687 30.981 -0.003 0.011 -0.008 -0.006 0.023 -0.016 -0.001 -0.003 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.011 -0.000 6.907 0.001 -0.001 10.344 0.002 -0.002 -0.008 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.002 -0.006 10.343 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.023 -0.001 10.344 0.002 -0.001 14.569 0.003 -0.004 -0.016 -0.001 0.002 10.342 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.002 0.001 0.003 0.001 -0.005 0.008 0.001 -0.006 0.010 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.009 -0.039 0.024 -0.002 0.005 -0.004 0.007 0.016 -0.010 -0.018 0.018 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.094 0.008 0.003 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.039 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.002 0.015 -0.006 0.024 -0.002 0.003 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.016 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.007 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.017 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.002 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.015 -0.016 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.018 -0.001 -0.014 -0.006 0.006 0.001 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288846 Edisp (eV): -5.37125 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80112.52551 80571.47451-87106.13072 -367.28947 354.53665 346.68834 Hartree 84882.73778 85227.93441-79300.10662 -205.22943 167.02061 209.75343 E(xc) -1470.96901 -1470.26603 -1473.75635 -0.80164 0.99692 0.93737 Local ************************162041.19979 545.05721 -482.06408 -530.01853 n-local -843.41927 -834.74670 -857.94782 -2.27808 0.15278 0.77771 augment 207.55923 208.27535 219.96396 1.74086 -2.60256 -1.57954 Kinetic 6076.90716 6072.66184 6267.65104 28.71121 -37.89870 -26.81946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83679 -6.70518 -5.95893 0.13388 -0.08376 -0.02312 ------------------------------------------------------------------------------------- Total 3.91836 1.11529 -2.34701 0.04454 0.05787 -0.28379 in kB 3.38234 0.96272 -2.02594 0.03845 0.04995 -0.24497 external pressure = 0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.434E+01 0.155E+00 0.147E+03 -.349E+01 0.156E+00 -.148E+03 -.859E+00 -.338E+00 0.134E+01 0.142E-04 0.143E-05 -.183E-05 0.434E+01 0.155E+00 0.147E+03 -.349E+01 0.156E+00 -.148E+03 -.859E+00 -.338E+00 0.134E+01 0.142E-04 0.143E-05 -.183E-05 -.241E+01 0.118E+01 -.284E+03 0.224E+01 -.179E+01 0.283E+03 0.181E+00 0.604E+00 0.107E+01 0.125E-04 0.966E-06 -.973E-04 -.241E+01 0.118E+01 -.284E+03 0.224E+01 -.179E+01 0.283E+03 0.181E+00 0.604E+00 0.107E+01 0.125E-04 0.966E-06 -.973E-04 -.470E+01 -.328E+01 -.293E+03 0.379E+01 0.500E+01 0.287E+03 0.896E+00 -.166E+01 0.593E+01 -.349E-04 -.449E-05 -.264E-04 0.228E+01 0.462E+01 0.997E+03 -.333E+01 -.744E+01 -.100E+04 0.108E+01 0.282E+01 0.554E+01 0.471E-04 -.165E-04 -.304E-04 -.470E+01 -.328E+01 -.293E+03 0.379E+01 0.500E+01 0.287E+03 0.896E+00 -.166E+01 0.593E+01 -.349E-04 -.449E-05 -.264E-04 0.228E+01 0.462E+01 0.997E+03 -.333E+01 -.744E+01 -.100E+04 0.108E+01 0.282E+01 0.554E+01 0.471E-04 -.165E-04 -.304E-04 -.188E+03 0.115E+03 -.198E+03 0.224E+03 -.137E+03 0.189E+03 -.360E+02 0.222E+02 0.873E+01 0.240E-04 -.511E-04 -.954E-05 0.209E+03 -.137E+03 0.117E+04 -.242E+03 0.161E+03 -.119E+04 0.333E+02 -.247E+02 0.217E+02 0.394E-04 -.260E-04 -.139E-03 -.188E+03 0.115E+03 -.198E+03 0.224E+03 -.137E+03 0.189E+03 -.360E+02 0.222E+02 0.873E+01 0.240E-04 -.511E-04 -.954E-05 0.209E+03 -.137E+03 0.117E+04 -.242E+03 0.161E+03 -.119E+04 0.333E+02 -.247E+02 0.217E+02 0.394E-04 -.260E-04 -.139E-03 -.442E+01 -.840E+02 -.873E+03 0.521E+01 0.943E+02 0.904E+03 -.824E+00 -.102E+02 -.305E+02 -.674E-04 0.766E-05 -.102E-03 -.229E+02 0.238E+03 0.125E+04 0.275E+02 -.281E+03 -.128E+04 -.454E+01 0.428E+02 0.313E+02 -.103E-04 0.253E-05 -.225E-03 -.442E+01 -.840E+02 -.873E+03 0.521E+01 0.943E+02 0.904E+03 -.824E+00 -.102E+02 -.305E+02 -.674E-04 0.766E-05 -.102E-03 -.229E+02 0.238E+03 0.125E+04 0.275E+02 -.281E+03 -.128E+04 -.454E+01 0.428E+02 0.313E+02 -.103E-04 0.253E-05 -.225E-03 -.564E+01 -.209E+03 0.200E+02 0.649E+01 0.250E+03 -.495E+02 -.871E+00 -.418E+02 0.295E+02 -.610E-04 0.217E-04 -.324E-04 0.665E+02 0.984E+02 0.471E+03 -.725E+02 -.112E+03 -.441E+03 0.603E+01 0.133E+02 -.301E+02 0.463E-07 -.582E-04 0.824E-04 -.564E+01 -.209E+03 0.200E+02 0.649E+01 0.250E+03 -.495E+02 -.871E+00 -.418E+02 0.295E+02 -.610E-04 0.217E-04 -.324E-04 0.665E+02 0.984E+02 0.471E+03 -.725E+02 -.112E+03 -.441E+03 0.603E+01 0.133E+02 -.301E+02 0.463E-07 -.582E-04 0.824E-04 0.175E+03 0.139E+03 -.213E+03 -.210E+03 -.165E+03 0.203E+03 0.346E+02 0.260E+02 0.101E+02 -.418E-04 0.256E-04 -.322E-04 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.129E+03 -.104E+04 -.338E+02 -.206E+02 0.703E+01 0.799E-04 0.284E-04 -.831E-04 0.175E+03 0.139E+03 -.213E+03 -.210E+03 -.165E+03 0.203E+03 0.346E+02 0.260E+02 0.101E+02 -.418E-04 0.256E-04 -.322E-04 -.232E+03 -.108E+03 0.104E+04 0.266E+03 0.129E+03 -.104E+04 -.338E+02 -.206E+02 0.703E+01 0.799E-04 0.284E-04 -.831E-04 -.786E+01 -.166E+02 0.197E+03 -.598E+01 0.957E+01 -.232E+03 0.138E+02 0.709E+01 0.350E+02 0.305E-04 -.411E-04 -.120E-04 0.226E+02 0.233E+02 0.611E+03 -.140E+02 -.338E+02 -.583E+03 -.862E+01 0.105E+02 -.282E+02 -.828E-04 0.868E-04 0.483E-04 -.786E+01 -.166E+02 0.197E+03 -.598E+01 0.957E+01 -.232E+03 0.138E+02 0.709E+01 0.350E+02 0.305E-04 -.411E-04 -.120E-04 0.226E+02 0.233E+02 0.611E+03 -.140E+02 -.338E+02 -.583E+03 -.862E+01 0.105E+02 -.282E+02 -.828E-04 0.868E-04 0.483E-04 -.325E+02 0.452E+02 0.989E+02 0.661E+02 -.601E+02 -.780E+02 -.336E+02 0.149E+02 -.209E+02 -.587E-05 0.756E-04 -.201E-04 0.481E+02 -.546E+02 0.761E+03 -.730E+02 0.638E+02 -.753E+03 0.250E+02 -.910E+01 -.860E+01 0.354E-04 -.744E-05 0.403E-05 -.325E+02 0.452E+02 0.989E+02 0.661E+02 -.601E+02 -.780E+02 -.336E+02 0.149E+02 -.209E+02 -.587E-05 0.756E-04 -.201E-04 0.481E+02 -.546E+02 0.761E+03 -.730E+02 0.638E+02 -.753E+03 0.250E+02 -.910E+01 -.860E+01 0.354E-04 -.744E-05 0.403E-05 0.532E+02 -.305E+02 0.178E+03 -.751E+02 0.415E+02 -.149E+03 0.219E+02 -.110E+02 -.289E+02 0.107E-04 -.160E-04 -.299E-06 -.536E+02 -.130E+02 0.508E+03 0.392E+02 0.266E+00 -.481E+03 0.143E+02 0.127E+02 -.267E+02 -.112E-03 -.776E-05 -.204E-04 0.532E+02 -.305E+02 0.178E+03 -.751E+02 0.415E+02 -.149E+03 0.219E+02 -.110E+02 -.289E+02 0.107E-04 -.160E-04 -.299E-06 -.536E+02 -.130E+02 0.508E+03 0.392E+02 0.266E+00 -.481E+03 0.143E+02 0.127E+02 -.267E+02 -.112E-03 -.776E-05 -.204E-04 -.121E+01 -.409E+01 -.779E+03 -.160E+02 0.603E+01 0.807E+03 0.173E+02 -.194E+01 -.282E+02 0.343E-04 -.275E-04 -.137E-03 0.395E+02 -.827E+00 -.109E+04 -.591E+02 0.169E+02 0.112E+04 0.196E+02 -.160E+02 -.296E+02 -.126E-04 0.868E-04 -.364E-03 -.121E+01 -.409E+01 -.779E+03 -.160E+02 0.603E+01 0.807E+03 0.173E+02 -.194E+01 -.282E+02 0.343E-04 -.275E-04 -.137E-03 0.395E+02 -.827E+00 -.109E+04 -.591E+02 0.169E+02 0.112E+04 0.196E+02 -.160E+02 -.296E+02 -.126E-04 0.868E-04 -.364E-03 0.107E+01 -.118E+01 -.768E+03 0.158E+02 0.391E+01 0.794E+03 -.169E+02 -.276E+01 -.268E+02 0.657E-04 0.179E-04 -.114E-03 -.350E+02 0.109E+02 -.109E+04 0.566E+02 0.712E+01 0.112E+04 -.216E+02 -.180E+02 -.265E+02 0.102E-03 -.796E-04 -.488E-03 0.107E+01 -.118E+01 -.768E+03 0.158E+02 0.391E+01 0.794E+03 -.169E+02 -.276E+01 -.268E+02 0.657E-04 0.179E-04 -.114E-03 -.350E+02 0.109E+02 -.109E+04 0.566E+02 0.712E+01 0.112E+04 -.216E+02 -.180E+02 -.265E+02 0.102E-03 -.796E-04 -.488E-03 -.469E+02 -.137E+02 -.112E+04 0.822E+02 0.754E+01 0.110E+04 -.353E+02 0.618E+01 0.225E+02 0.188E-03 -.121E-03 -.583E-03 0.523E+01 -.735E+01 -.403E+03 -.388E+01 0.218E+02 0.428E+03 -.139E+01 -.145E+02 -.255E+02 0.293E-04 -.121E-04 -.127E-04 -.469E+02 -.137E+02 -.112E+04 0.822E+02 0.754E+01 0.110E+04 -.353E+02 0.618E+01 0.225E+02 0.188E-03 -.121E-03 -.583E-03 0.523E+01 -.735E+01 -.403E+03 -.388E+01 0.218E+02 0.428E+03 -.139E+01 -.145E+02 -.255E+02 0.293E-04 -.121E-04 -.127E-04 0.109E+02 -.546E+02 -.232E+02 -.129E+02 0.611E+02 0.281E+02 0.198E+01 -.646E+01 -.489E+01 0.347E-05 -.685E-05 -.208E-05 0.184E+01 0.123E+02 0.173E+03 -.285E-01 -.152E+02 -.177E+03 -.180E+01 0.289E+01 0.421E+01 -.889E-06 0.508E-05 -.360E-05 0.109E+02 -.546E+02 -.232E+02 -.129E+02 0.611E+02 0.281E+02 0.198E+01 -.646E+01 -.489E+01 0.347E-05 -.685E-05 -.208E-05 0.184E+01 0.123E+02 0.173E+03 -.285E-01 -.152E+02 -.177E+03 -.180E+01 0.289E+01 0.421E+01 -.889E-06 0.508E-05 -.360E-05 -.490E+02 0.275E+02 -.568E+01 0.551E+02 -.318E+02 0.916E+01 -.613E+01 0.425E+01 -.345E+01 -.264E-05 -.394E-05 -.599E-05 0.421E+02 -.245E+02 0.149E+03 -.476E+02 0.295E+02 -.152E+03 0.541E+01 -.500E+01 0.311E+01 -.101E-04 0.114E-04 -.569E-06 -.490E+02 0.275E+02 -.568E+01 0.551E+02 -.318E+02 0.916E+01 -.613E+01 0.425E+01 -.345E+01 -.264E-05 -.394E-05 -.599E-05 0.421E+02 -.245E+02 0.149E+03 -.476E+02 0.295E+02 -.152E+03 0.541E+01 -.500E+01 0.311E+01 -.101E-04 0.114E-04 -.569E-06 0.569E+02 0.447E+02 0.702E+02 -.628E+02 -.490E+02 -.743E+02 0.589E+01 0.429E+01 0.404E+01 -.897E-05 0.939E-05 -.266E-05 -.359E+02 -.230E+02 0.113E+03 0.421E+02 0.267E+02 -.112E+03 -.620E+01 -.377E+01 -.627E+00 0.374E-05 -.533E-05 0.468E-05 0.569E+02 0.447E+02 0.702E+02 -.628E+02 -.490E+02 -.743E+02 0.589E+01 0.429E+01 0.404E+01 -.897E-05 0.939E-05 -.266E-05 -.359E+02 -.230E+02 0.113E+03 0.421E+02 0.267E+02 -.112E+03 -.620E+01 -.377E+01 -.627E+00 0.374E-05 -.533E-05 0.468E-05 0.239E+02 -.612E+02 0.160E+02 -.265E+02 0.689E+02 -.159E+02 0.261E+01 -.766E+01 -.103E+00 -.573E-05 0.998E-05 -.866E-05 -.116E+02 0.253E+02 0.191E+03 0.124E+02 -.310E+02 -.195E+03 -.881E+00 0.574E+01 0.450E+01 0.650E-05 0.159E-05 -.824E-05 0.239E+02 -.612E+02 0.160E+02 -.265E+02 0.689E+02 -.159E+02 0.261E+01 -.766E+01 -.103E+00 -.573E-05 0.998E-05 -.866E-05 -.116E+02 0.253E+02 0.191E+03 0.124E+02 -.310E+02 -.195E+03 -.881E+00 0.574E+01 0.450E+01 0.650E-05 0.159E-05 -.824E-05 -.704E+02 -.148E+02 0.684E+02 0.780E+02 0.156E+02 -.710E+02 -.757E+01 -.751E+00 0.253E+01 -.467E-05 0.188E-05 0.439E-06 0.193E+00 -.348E+01 0.159E+03 -.344E+01 0.406E+01 -.164E+03 0.324E+01 -.549E+00 0.461E+01 -.446E-05 0.231E-05 -.210E-05 -.704E+02 -.148E+02 0.684E+02 0.780E+02 0.156E+02 -.710E+02 -.757E+01 -.751E+00 0.253E+01 -.467E-05 0.188E-05 0.439E-06 0.193E+00 -.348E+01 0.159E+03 -.344E+01 0.406E+01 -.164E+03 0.324E+01 -.549E+00 0.461E+01 -.446E-05 0.231E-05 -.210E-05 0.280E+02 0.264E+02 0.806E+02 -.301E+02 -.303E+02 -.844E+02 0.208E+01 0.385E+01 0.370E+01 0.596E-05 -.558E-05 0.359E-05 -.609E+02 -.331E+02 0.114E+03 0.679E+02 0.369E+02 -.115E+03 -.696E+01 -.374E+01 0.169E+01 -.120E-04 -.540E-05 -.213E-05 0.280E+02 0.264E+02 0.806E+02 -.301E+02 -.303E+02 -.844E+02 0.208E+01 0.385E+01 0.370E+01 0.596E-05 -.558E-05 0.359E-05 -.609E+02 -.331E+02 0.114E+03 0.679E+02 0.369E+02 -.115E+03 -.696E+01 -.374E+01 0.169E+01 -.120E-04 -.540E-05 -.213E-05 0.231E+01 -.201E+02 -.450E+02 -.344E+01 0.243E+02 0.393E+02 0.115E+01 -.424E+01 0.558E+01 0.337E-05 -.957E-06 -.146E-04 0.193E+02 0.611E+02 -.144E+03 -.198E+02 -.682E+02 0.141E+03 0.535E+00 0.709E+01 0.280E+01 0.337E-05 0.169E-04 -.597E-04 0.231E+01 -.201E+02 -.450E+02 -.344E+01 0.243E+02 0.393E+02 0.115E+01 -.424E+01 0.558E+01 0.337E-05 -.957E-06 -.146E-04 0.193E+02 0.611E+02 -.144E+03 -.198E+02 -.682E+02 0.141E+03 0.535E+00 0.709E+01 0.280E+01 0.337E-05 0.169E-04 -.597E-04 -.489E+02 0.146E+02 -.106E+03 0.550E+02 -.187E+02 0.105E+03 -.614E+01 0.404E+01 0.148E+01 -.561E-06 -.201E-05 -.228E-04 -.481E+02 -.201E+02 -.148E+03 0.544E+02 0.225E+02 0.145E+03 -.620E+01 -.244E+01 0.319E+01 -.160E-04 0.766E-06 -.525E-04 -.489E+02 0.146E+02 -.106E+03 0.550E+02 -.187E+02 0.105E+03 -.614E+01 0.404E+01 0.148E+01 -.561E-06 -.201E-05 -.228E-04 -.481E+02 -.201E+02 -.148E+03 0.544E+02 0.225E+02 0.145E+03 -.620E+01 -.244E+01 0.319E+01 -.160E-04 0.766E-06 -.525E-04 0.476E+02 0.153E+02 -.105E+03 -.536E+02 -.194E+02 0.104E+03 0.605E+01 0.407E+01 0.140E+01 0.331E-05 0.607E-05 -.240E-04 0.513E+02 -.177E+02 -.148E+03 -.578E+02 0.200E+02 0.144E+03 0.646E+01 -.232E+01 0.327E+01 0.139E-05 -.739E-05 -.700E-04 0.476E+02 0.153E+02 -.105E+03 -.536E+02 -.194E+02 0.104E+03 0.605E+01 0.407E+01 0.140E+01 0.331E-05 0.607E-05 -.240E-04 0.513E+02 -.177E+02 -.148E+03 -.578E+02 0.200E+02 0.144E+03 0.646E+01 -.232E+01 0.327E+01 0.139E-05 -.739E-05 -.700E-04 -.339E+01 -.147E+02 -.430E+02 0.456E+01 0.186E+02 0.375E+02 -.119E+01 -.387E+01 0.546E+01 0.187E-05 0.338E-05 -.400E-05 -.136E+02 0.670E+02 -.157E+03 0.137E+02 -.746E+02 0.155E+03 -.146E+00 0.754E+01 0.196E+01 0.248E-05 -.223E-05 -.725E-04 -.339E+01 -.147E+02 -.430E+02 0.456E+01 0.186E+02 0.375E+02 -.119E+01 -.387E+01 0.546E+01 0.187E-05 0.338E-05 -.400E-05 -.136E+02 0.670E+02 -.157E+03 0.137E+02 -.746E+02 0.155E+03 -.146E+00 0.754E+01 0.196E+01 0.248E-05 -.223E-05 -.725E-04 0.418E+02 -.690E+02 -.192E+03 -.463E+02 0.761E+02 0.192E+03 0.443E+01 -.707E+01 0.645E-02 0.205E-04 -.177E-04 -.127E-03 0.394E+02 0.107E+02 -.286E+01 -.460E+02 -.122E+02 -.133E+01 0.666E+01 0.152E+01 0.416E+01 -.353E-06 -.648E-05 -.377E-05 0.418E+02 -.690E+02 -.192E+03 -.463E+02 0.761E+02 0.192E+03 0.443E+01 -.707E+01 0.645E-02 0.205E-04 -.177E-04 -.127E-03 0.394E+02 0.107E+02 -.286E+01 -.460E+02 -.122E+02 -.133E+01 0.666E+01 0.152E+01 0.416E+01 -.353E-06 -.648E-05 -.377E-05 0.269E+02 0.465E+02 -.248E+03 -.296E+02 -.515E+02 0.254E+03 0.273E+01 0.504E+01 -.616E+01 0.270E-04 0.194E-04 -.180E-03 -.330E+02 0.204E+02 -.652E+01 0.394E+02 -.230E+02 0.254E+01 -.632E+01 0.258E+01 0.394E+01 0.104E-04 -.153E-05 -.981E-05 0.269E+02 0.465E+02 -.248E+03 -.296E+02 -.515E+02 0.254E+03 0.273E+01 0.504E+01 -.616E+01 0.270E-04 0.194E-04 -.180E-03 -.330E+02 0.204E+02 -.652E+01 0.394E+02 -.230E+02 0.254E+01 -.632E+01 0.258E+01 0.394E+01 0.104E-04 -.153E-05 -.981E-05 ----------------------------------------------------------------------------------------------- 0.129E+02 0.170E+02 0.169E+03 0.270E-12 -.224E-12 0.133E-11 -.129E+02 -.170E+02 -.169E+03 0.622E-03 -.182E-03 -.613E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10192 -0.17282 15.16743 0.008293 -0.019119 -0.037740 3.50332 4.77747 15.16743 0.008293 -0.019119 -0.037740 6.84867 9.15573 21.22203 -0.001899 -0.013030 -0.011434 3.24343 4.20543 21.22203 -0.001899 -0.013030 -0.011434 3.19186 8.18462 18.99963 -0.005586 0.060039 0.053734 3.97623 1.47670 12.70786 0.031439 -0.005281 0.044964 6.79709 3.23432 18.99963 -0.005586 0.060039 0.053734 0.37100 6.42699 12.70786 0.031439 -0.005281 0.044964 0.82669 2.43094 18.81979 0.015121 -0.033394 -0.016666 6.48695 7.33323 12.30079 0.004661 -0.024525 -0.002024 4.43193 7.38123 18.81979 0.015121 -0.033394 -0.016666 2.88172 2.38293 12.30079 0.004661 -0.024525 -0.002024 3.22409 8.70513 20.48552 -0.028772 -0.029258 -0.004904 4.11000 0.28066 11.90781 0.006192 -0.028196 0.025861 6.82933 3.75483 20.48552 -0.028772 -0.029258 -0.004904 0.50476 5.23096 11.90781 0.006192 -0.028196 0.025861 3.13624 9.36014 18.16136 -0.004095 0.001422 -0.036704 3.68110 1.01829 14.18226 -0.027556 0.002620 -0.017780 6.74148 4.40985 18.16136 -0.004095 0.001422 -0.036704 0.07587 5.96859 14.18226 -0.027556 0.002620 -0.017780 2.01437 7.29516 18.87017 0.039274 0.022043 -0.008835 5.26456 2.26471 12.78989 0.000135 -0.008041 -0.022288 5.61960 2.34487 18.87017 0.039274 0.022043 -0.008835 1.65933 7.21500 12.78989 0.000135 -0.008041 -0.022288 1.21476 0.63111 16.58968 -0.006097 0.007589 0.006376 5.56854 8.71819 14.19067 0.017220 -0.010022 0.031735 4.82000 5.58141 16.58968 -0.006097 0.007589 0.006376 1.96331 3.76790 14.19067 0.017220 -0.010022 0.031735 1.91380 5.03095 16.63270 0.045143 0.021129 0.025070 4.97610 4.64460 13.85508 0.056644 0.033954 0.011907 5.51903 0.08065 16.63270 0.045143 0.021129 0.025070 1.37086 9.59490 13.85508 0.056644 0.033954 0.011907 0.64217 7.74936 15.91813 -0.013427 0.058543 0.077700 6.80833 1.87497 14.74385 -0.015487 -0.036974 0.073260 4.24740 2.79906 15.91813 -0.013427 0.058543 0.077700 3.20310 6.82526 14.74385 -0.015487 -0.036974 0.073260 1.19059 0.59088 20.68988 0.015568 -0.013441 0.018110 1.13866 7.84955 21.95621 -0.015950 0.009068 0.020252 4.79582 5.54117 20.68988 0.015568 -0.013441 0.018110 4.74389 2.89926 21.95621 -0.015950 0.009068 0.020252 1.65683 5.49817 20.67517 0.004277 -0.035107 0.050970 1.73911 2.95057 21.99360 0.050110 0.003996 0.024756 5.26206 0.54787 20.67517 0.004277 -0.035107 0.050970 5.34434 7.90086 21.99360 0.050110 0.003996 0.024756 3.19070 5.22508 23.11134 -0.024080 -0.011973 -0.000084 3.25033 3.39788 19.38653 -0.033711 0.002490 0.011510 6.79593 0.27478 23.11134 -0.024080 -0.011973 -0.000084 6.85556 8.34818 19.38653 -0.033711 0.002490 0.011510 0.99703 1.37638 17.17702 -0.000022 -0.017707 -0.011753 5.92741 8.15836 13.37831 0.013096 -0.008968 -0.015140 4.60226 6.32668 17.17702 -0.000022 -0.017707 -0.011753 2.32217 3.20806 13.37831 0.013096 -0.008968 -0.015140 1.94065 0.13838 17.02109 -0.016750 0.001299 0.018179 4.90728 9.33745 13.80233 -0.009349 0.021887 -0.058934 5.54588 5.08868 17.02109 -0.016750 0.001299 0.018179 1.30204 4.38715 13.80233 -0.009349 0.021887 -0.058934 1.21087 4.54472 16.15952 -0.036742 -0.007316 -0.038968 5.83529 5.15070 13.93519 -0.047633 -0.019857 0.013787 4.81611 9.49501 16.15952 -0.036742 -0.007316 -0.038968 2.23006 0.20040 13.93519 -0.047633 -0.019857 0.013787 1.58259 5.95730 16.63364 -0.003370 0.000373 -0.007330 5.11104 3.85666 13.25349 -0.013434 0.004921 0.013076 5.18782 1.00701 16.63364 -0.003370 0.000373 -0.007330 1.50581 8.80695 13.25349 -0.013434 0.004921 0.013076 1.57116 7.83777 15.60341 0.028129 0.021629 -0.016756 6.21231 1.98749 13.89570 -0.018214 0.017562 -0.048141 5.17640 2.88748 15.60341 0.028129 0.021629 -0.016756 2.60707 6.93779 13.89570 -0.018214 0.017562 -0.048141 0.29609 7.04850 15.22612 -0.040347 -0.035033 -0.049174 0.44171 2.33025 14.52819 0.030468 0.027561 -0.022592 3.90132 2.09821 15.22612 -0.040347 -0.035033 -0.049174 4.04695 7.28055 14.52819 0.030468 0.027561 -0.022592 1.03490 1.18970 19.89328 0.009807 0.010819 -0.018308 1.07727 6.93178 21.57953 -0.005108 -0.012113 -0.016920 4.64013 6.14000 19.89328 0.009807 0.010819 -0.018308 4.68250 1.98148 21.57953 -0.005108 -0.012113 -0.016920 2.00425 0.05410 20.48104 -0.024515 0.009340 0.022249 1.97456 8.16893 21.50955 0.028966 0.002850 0.013354 5.60948 5.00439 20.48104 -0.024515 0.009340 0.022249 5.57979 3.21864 21.50955 0.028966 0.002850 0.013354 0.84687 4.95031 20.47539 0.008759 0.007558 -0.000772 0.89694 3.24431 21.55465 -0.063365 -0.003966 -0.029692 4.45210 0.00002 20.47539 0.008759 0.007558 -0.000772 4.50217 8.19460 21.55465 -0.063365 -0.003966 -0.029692 1.82620 6.07864 19.86005 -0.005292 0.033461 -0.052941 1.75263 1.99572 21.73077 0.013922 -0.020691 -0.003130 5.43144 1.12834 19.86005 -0.005292 0.033461 -0.052941 5.35786 6.94601 21.73077 0.013922 -0.020691 -0.003130 2.65406 6.04014 23.12695 0.005755 -0.021949 0.015929 2.43503 3.20286 18.86948 0.002430 0.009779 0.004356 6.25930 1.08984 23.12695 0.005755 -0.021949 0.015929 6.04026 8.15316 18.86948 0.002430 0.009779 0.004356 -0.75237 -0.29077 23.82855 0.005206 0.024799 -0.017654 0.43306 8.01957 18.88983 0.020188 -0.000772 -0.010470 2.85286 4.65952 23.82855 0.005206 0.024799 -0.017654 4.03829 3.06928 18.88983 0.020188 -0.000772 -0.010470 ----------------------------------------------------------------------------------- total drift: -0.001245 0.000325 0.001327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8423848151 eV energy without entropy= -504.8423848151 energy(sigma->0) = -504.84238482 d Force = 0.2576528E-02[ 0.447E-03, 0.471E-02] d Energy = 0.2669375E-02-0.928E-04 d Force =-0.8015309E+02[-0.800E+02,-0.803E+02] d Ewald =-0.8015305E+02-0.487E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8979832E-02 (-0.5457228E+00) number of electron 320.0000020 magnetization augmentation part 24.2862559 magnetization free energy = -0.499462154453E+03 energy without entropy= -0.499462154453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1091184E-01 (-0.1160094E-01) number of electron 320.0000020 magnetization augmentation part 24.2861153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.499473066291E+03 energy without entropy= -0.499473066291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4167861E-03 (-0.2296759E-03) number of electron 320.0000020 magnetization augmentation part 24.2872808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 0.9936 1.8187 free energy = -0.499472649505E+03 energy without entropy= -0.499472649505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7992865E-04 (-0.1648294E-03) number of electron 320.0000020 magnetization augmentation part 24.2877940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.1381 1.0005 1.0005 free energy = -0.499472569576E+03 energy without entropy= -0.499472569576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3950008E-05 (-0.3573137E-04) number of electron 320.0000020 magnetization augmentation part 24.2873925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.4569 1.0385 1.0385 0.8608 free energy = -0.499472573526E+03 energy without entropy= -0.499472573526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1134697E-04 (-0.3730018E-05) number of electron 320.0000020 magnetization augmentation part 24.2874609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 2.4530 1.5302 1.0352 0.9958 0.9958 free energy = -0.499472584873E+03 energy without entropy= -0.499472584873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 445( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.7067174E-05 (-0.4693319E-06) number of electron 320.0000020 magnetization augmentation part 24.2874609 magnetization free energy = -0.499472591940E+03 energy without entropy= -0.499472591940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6915 2 -41.6915 3 -44.7013 4 -44.7013 5-100.1402 6 -96.1729 7-100.1402 8 -96.1729 9 -79.9054 10 -75.8272 11 -79.9054 12 -75.8272 13 -80.2359 14 -75.4752 15 -80.2359 16 -75.4752 17 -79.4735 18 -76.2413 19 -79.4735 20 -76.2413 21 -79.8392 22 -76.0829 23 -79.8392 24 -76.0829 25 -78.5684 26 -77.1903 27 -78.5684 28 -77.1903 29 -78.5783 30 -76.6928 31 -78.5783 32 -76.6928 33 -77.5742 34 -77.3804 35 -77.5742 36 -77.3804 37 -80.8200 38 -80.7479 39 -80.8200 40 -80.7479 41 -80.7646 42 -80.6818 43 -80.7646 44 -80.6818 45 -81.5915 46 -79.9541 47 -81.5915 48 -79.9541 49 -42.5312 50 -39.4249 51 -42.5312 52 -39.4249 53 -42.3167 54 -40.7289 55 -42.3167 56 -40.7289 57 -42.3300 58 -39.9507 59 -42.3300 60 -39.9507 61 -42.1593 62 -39.8503 63 -42.1593 64 -39.8503 65 -41.4420 66 -39.7683 67 -41.4420 68 -39.7683 69 -40.0191 70 -41.1133 71 -40.0191 72 -41.1133 73 -43.7698 74 -44.2220 75 -43.7698 76 -44.2220 77 -44.1998 78 -44.1158 79 -44.1998 80 -44.1158 81 -44.1308 82 -44.1613 83 -44.1308 84 -44.1613 85 -43.5795 86 -44.1692 87 -43.5795 88 -44.1692 89 -45.3719 90 -43.3696 91 -45.3719 92 -43.3696 93 -45.4074 94 -43.2770 95 -45.4074 96 -43.2770 E-fermi : -1.8377 XC(G=0): -4.2126 alpha+bet : -3.1374 Fermi energy: -1.8376596146 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5962 2.00000 2 -28.5778 2.00000 3 -26.2949 2.00000 4 -26.2814 2.00000 5 -25.7718 2.00000 6 -25.6749 2.00000 7 -25.5829 2.00000 8 -25.5026 2.00000 9 -25.4975 2.00000 10 -25.2593 2.00000 11 -25.1437 2.00000 12 -25.0971 2.00000 13 -24.6840 2.00000 14 -24.6756 2.00000 15 -24.6055 2.00000 16 -24.5835 2.00000 17 -24.4573 2.00000 18 -24.4358 2.00000 19 -24.4034 2.00000 20 -24.3848 2.00000 21 -24.1911 2.00000 22 -24.0959 2.00000 23 -23.3682 2.00000 24 -23.3410 2.00000 25 -23.2657 2.00000 26 -23.2613 2.00000 27 -22.2244 2.00000 28 -22.2237 2.00000 29 -21.9099 2.00000 30 -21.9067 2.00000 31 -21.7517 2.00000 32 -21.6706 2.00000 33 -21.3770 2.00000 34 -21.2607 2.00000 35 -20.5340 2.00000 36 -20.4546 2.00000 37 -20.4390 2.00000 38 -20.4042 2.00000 39 -20.2247 2.00000 40 -20.1613 2.00000 41 -14.8973 2.00000 42 -14.5110 2.00000 43 -14.1242 2.00000 44 -14.0918 2.00000 45 -13.9178 2.00000 46 -13.8045 2.00000 47 -13.5452 2.00000 48 -13.2145 2.00000 49 -12.9979 2.00000 50 -12.8871 2.00000 51 -12.8867 2.00000 52 -12.8728 2.00000 53 -12.6740 2.00000 54 -12.6392 2.00000 55 -12.0787 2.00000 56 -11.9107 2.00000 57 -11.8645 2.00000 58 -11.7114 2.00000 59 -11.6693 2.00000 60 -11.3128 2.00000 61 -11.2604 2.00000 62 -11.2592 2.00000 63 -11.1355 2.00000 64 -11.0017 2.00000 65 -10.8751 2.00000 66 -10.8219 2.00000 67 -10.7871 2.00000 68 -10.7170 2.00000 69 -10.6137 2.00000 70 -10.5668 2.00000 71 -10.4204 2.00000 72 -10.3498 2.00000 73 -10.2488 2.00000 74 -10.1292 2.00000 75 -10.0921 2.00000 76 -10.0697 2.00000 77 -10.0590 2.00000 78 -9.8248 2.00000 79 -9.7978 2.00000 80 -9.7452 2.00000 81 -9.7026 2.00000 82 -9.6892 2.00000 83 -9.6558 2.00000 84 -9.5309 2.00000 85 -9.2254 2.00000 86 -8.9214 2.00000 87 -8.8343 2.00000 88 -8.7038 2.00000 89 -8.5713 2.00000 90 -8.5389 2.00000 91 -8.4968 2.00000 92 -8.4091 2.00000 93 -8.3944 2.00000 94 -8.3302 2.00000 95 -8.3023 2.00000 96 -8.2658 2.00000 97 -8.1674 2.00000 98 -8.1164 2.00000 99 -8.0423 2.00000 100 -8.0180 2.00000 101 -7.9995 2.00000 102 -7.9732 2.00000 103 -7.9643 2.00000 104 -7.9459 2.00000 105 -7.8931 2.00000 106 -7.8789 2.00000 107 -7.8082 2.00000 108 -7.8060 2.00000 109 -7.7687 2.00000 110 -7.6097 2.00000 111 -7.5969 2.00000 112 -7.5602 2.00000 113 -7.5485 2.00000 114 -7.3762 2.00000 115 -7.2742 2.00000 116 -7.0264 2.00000 117 -6.9288 2.00000 118 -6.8704 2.00000 119 -6.8552 2.00000 120 -6.8175 2.00000 121 -6.7588 2.00000 122 -6.7256 2.00000 123 -6.5936 2.00000 124 -6.5872 2.00000 125 -6.4197 2.00000 126 -6.4046 2.00000 127 -6.3107 2.00000 128 -6.2906 2.00000 129 -6.2444 2.00000 130 -6.1640 2.00000 131 -6.1072 2.00000 132 -6.0490 2.00000 133 -5.4738 2.00000 134 -5.4280 2.00000 135 -5.3882 2.00000 136 -5.2954 2.00000 137 -5.1442 2.00000 138 -5.0720 2.00000 139 -4.9577 2.00000 140 -4.8175 2.00000 141 -4.6069 2.00000 142 -4.5825 2.00000 143 -4.5290 2.00000 144 -4.3698 2.00000 145 -4.3683 2.00000 146 -4.2820 2.00000 147 -4.0367 2.00000 148 -4.0181 2.00000 149 -3.9472 2.00000 150 -3.9261 2.00000 151 -3.8349 2.00000 152 -3.8134 2.00000 153 -3.6049 2.00000 154 -3.4999 2.00000 155 -2.5668 2.00000 156 -2.5199 2.00000 157 -2.3746 2.00000 158 -2.2699 2.00000 159 -2.0939 2.00000 160 -2.0769 2.00000 161 -1.4238 0.00000 162 -0.1524 0.00000 163 0.0695 0.00000 164 0.4924 0.00000 165 1.0543 0.00000 166 1.2988 0.00000 167 1.7132 0.00000 168 1.8526 0.00000 169 1.9443 0.00000 170 1.9957 0.00000 171 2.0809 0.00000 172 2.3427 0.00000 173 2.4435 0.00000 174 2.4487 0.00000 175 2.6136 0.00000 176 2.7923 0.00000 177 2.8774 0.00000 178 2.9115 0.00000 179 2.9393 0.00000 180 2.9913 0.00000 181 3.0098 0.00000 182 3.2005 0.00000 183 3.2556 0.00000 184 3.3317 0.00000 185 3.4276 0.00000 186 3.4431 0.00000 187 3.5926 0.00000 188 3.7010 0.00000 189 3.7725 0.00000 190 3.7871 0.00000 191 3.8671 0.00000 192 3.9750 0.00000 193 4.0989 0.00000 194 4.1177 0.00000 195 4.1918 0.00000 196 4.1987 0.00000 197 4.2723 0.00000 198 4.4595 0.00000 199 4.4792 0.00000 200 4.5560 0.00000 201 4.7609 0.00000 202 5.0756 0.00000 203 5.0839 0.00000 204 5.1001 0.00000 205 5.1455 0.00000 206 5.1927 0.00000 207 5.1961 0.00000 208 5.2886 0.00000 209 5.3544 0.00000 210 5.3719 0.00000 211 5.4161 0.00000 212 5.4538 0.00000 213 5.5283 0.00000 214 5.5593 0.00000 215 5.5994 0.00000 216 5.6491 0.00000 217 5.6914 0.00000 218 5.7619 0.00000 219 5.7946 0.00000 220 5.8032 0.00000 221 5.8056 0.00000 222 5.9254 0.00000 223 6.0067 0.00000 224 6.0152 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5895 2.00000 2 -28.5803 2.00000 3 -26.2908 2.00000 4 -26.2841 2.00000 5 -25.7547 2.00000 6 -25.7094 2.00000 7 -25.5584 2.00000 8 -25.5205 2.00000 9 -25.4471 2.00000 10 -25.3293 2.00000 11 -25.1372 2.00000 12 -25.1146 2.00000 13 -24.7344 2.00000 14 -24.7225 2.00000 15 -24.5992 2.00000 16 -24.5882 2.00000 17 -24.5107 2.00000 18 -24.4946 2.00000 19 -24.2798 2.00000 20 -24.2553 2.00000 21 -24.1710 2.00000 22 -24.1023 2.00000 23 -23.3636 2.00000 24 -23.3501 2.00000 25 -23.2634 2.00000 26 -23.2614 2.00000 27 -22.2203 2.00000 28 -22.2203 2.00000 29 -21.9496 2.00000 30 -21.9470 2.00000 31 -21.6992 2.00000 32 -21.6599 2.00000 33 -21.3385 2.00000 34 -21.2826 2.00000 35 -20.5135 2.00000 36 -20.4688 2.00000 37 -20.4381 2.00000 38 -20.4255 2.00000 39 -20.2061 2.00000 40 -20.1744 2.00000 41 -14.8673 2.00000 42 -14.6931 2.00000 43 -14.1174 2.00000 44 -14.0994 2.00000 45 -13.9224 2.00000 46 -13.8530 2.00000 47 -13.4059 2.00000 48 -13.3138 2.00000 49 -13.1353 2.00000 50 -13.1086 2.00000 51 -12.8497 2.00000 52 -12.8253 2.00000 53 -12.6273 2.00000 54 -12.5655 2.00000 55 -12.0122 2.00000 56 -11.9896 2.00000 57 -11.6554 2.00000 58 -11.5669 2.00000 59 -11.5642 2.00000 60 -11.3279 2.00000 61 -11.2677 2.00000 62 -11.2452 2.00000 63 -11.0712 2.00000 64 -10.9887 2.00000 65 -10.8923 2.00000 66 -10.8804 2.00000 67 -10.8149 2.00000 68 -10.6896 2.00000 69 -10.5780 2.00000 70 -10.5367 2.00000 71 -10.3340 2.00000 72 -10.2987 2.00000 73 -10.1655 2.00000 74 -10.1363 2.00000 75 -10.1110 2.00000 76 -10.0905 2.00000 77 -10.0719 2.00000 78 -10.0140 2.00000 79 -9.7684 2.00000 80 -9.7390 2.00000 81 -9.7179 2.00000 82 -9.6552 2.00000 83 -9.5948 2.00000 84 -9.4978 2.00000 85 -9.1872 2.00000 86 -8.9616 2.00000 87 -8.8703 2.00000 88 -8.7459 2.00000 89 -8.6252 2.00000 90 -8.5891 2.00000 91 -8.4024 2.00000 92 -8.3924 2.00000 93 -8.3491 2.00000 94 -8.3383 2.00000 95 -8.2686 2.00000 96 -8.2529 2.00000 97 -8.1942 2.00000 98 -8.1533 2.00000 99 -8.1094 2.00000 100 -8.0750 2.00000 101 -8.0670 2.00000 102 -8.0303 2.00000 103 -8.0099 2.00000 104 -7.9115 2.00000 105 -7.9029 2.00000 106 -7.8414 2.00000 107 -7.8093 2.00000 108 -7.7419 2.00000 109 -7.6985 2.00000 110 -7.6285 2.00000 111 -7.5993 2.00000 112 -7.5955 2.00000 113 -7.5426 2.00000 114 -7.5411 2.00000 115 -7.1950 2.00000 116 -7.1182 2.00000 117 -6.9073 2.00000 118 -6.9014 2.00000 119 -6.8414 2.00000 120 -6.7833 2.00000 121 -6.7696 2.00000 122 -6.7452 2.00000 123 -6.5084 2.00000 124 -6.5053 2.00000 125 -6.4348 2.00000 126 -6.4061 2.00000 127 -6.3609 2.00000 128 -6.2668 2.00000 129 -6.2430 2.00000 130 -6.2401 2.00000 131 -6.1602 2.00000 132 -6.1382 2.00000 133 -5.5053 2.00000 134 -5.4756 2.00000 135 -5.3681 2.00000 136 -5.3009 2.00000 137 -5.1034 2.00000 138 -5.0673 2.00000 139 -4.9166 2.00000 140 -4.8621 2.00000 141 -4.6055 2.00000 142 -4.5923 2.00000 143 -4.4673 2.00000 144 -4.4055 2.00000 145 -4.3784 2.00000 146 -4.3467 2.00000 147 -4.0584 2.00000 148 -4.0522 2.00000 149 -3.9212 2.00000 150 -3.8938 2.00000 151 -3.8356 2.00000 152 -3.8333 2.00000 153 -3.5707 2.00000 154 -3.5173 2.00000 155 -2.5422 2.00000 156 -2.5204 2.00000 157 -2.3461 2.00000 158 -2.2942 2.00000 159 -2.0961 2.00000 160 -2.0880 2.00000 161 -1.0573 0.00000 162 -0.3194 0.00000 163 0.4068 0.00000 164 0.6267 0.00000 165 0.7633 0.00000 166 1.3180 0.00000 167 1.4660 0.00000 168 1.7130 0.00000 169 1.8863 0.00000 170 1.9826 0.00000 171 2.1839 0.00000 172 2.3496 0.00000 173 2.4575 0.00000 174 2.5229 0.00000 175 2.5718 0.00000 176 2.7032 0.00000 177 2.8539 0.00000 178 2.9252 0.00000 179 3.0061 0.00000 180 3.0795 0.00000 181 3.1019 0.00000 182 3.1616 0.00000 183 3.3306 0.00000 184 3.3483 0.00000 185 3.4354 0.00000 186 3.4740 0.00000 187 3.5290 0.00000 188 3.5453 0.00000 189 3.7668 0.00000 190 3.8952 0.00000 191 3.9614 0.00000 192 4.0059 0.00000 193 4.2499 0.00000 194 4.2633 0.00000 195 4.3474 0.00000 196 4.3902 0.00000 197 4.3903 0.00000 198 4.4767 0.00000 199 4.6362 0.00000 200 4.6415 0.00000 201 4.7397 0.00000 202 4.7829 0.00000 203 4.8848 0.00000 204 5.0065 0.00000 205 5.0401 0.00000 206 5.1170 0.00000 207 5.1347 0.00000 208 5.2528 0.00000 209 5.2600 0.00000 210 5.3383 0.00000 211 5.3901 0.00000 212 5.4079 0.00000 213 5.5626 0.00000 214 5.5831 0.00000 215 5.6691 0.00000 216 5.6889 0.00000 217 5.7592 0.00000 218 5.7635 0.00000 219 5.8185 0.00000 220 5.8247 0.00000 221 5.8726 0.00000 222 5.8815 0.00000 223 5.9933 0.00000 224 6.0355 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5870 2.00000 2 -28.5870 2.00000 3 -26.2880 2.00000 4 -26.2880 2.00000 5 -25.7187 2.00000 6 -25.7187 2.00000 7 -25.6040 2.00000 8 -25.6040 2.00000 9 -25.2899 2.00000 10 -25.2899 2.00000 11 -25.1579 2.00000 12 -25.1579 2.00000 13 -24.6781 2.00000 14 -24.6781 2.00000 15 -24.5946 2.00000 16 -24.5946 2.00000 17 -24.4460 2.00000 18 -24.4460 2.00000 19 -24.3940 2.00000 20 -24.3940 2.00000 21 -24.1401 2.00000 22 -24.1401 2.00000 23 -23.3551 2.00000 24 -23.3551 2.00000 25 -23.2635 2.00000 26 -23.2635 2.00000 27 -22.2241 2.00000 28 -22.2241 2.00000 29 -21.9093 2.00000 30 -21.9093 2.00000 31 -21.7103 2.00000 32 -21.7103 2.00000 33 -21.3227 2.00000 34 -21.3227 2.00000 35 -20.4917 2.00000 36 -20.4917 2.00000 37 -20.4186 2.00000 38 -20.4186 2.00000 39 -20.1944 2.00000 40 -20.1944 2.00000 41 -14.7552 2.00000 42 -14.7552 2.00000 43 -14.1031 2.00000 44 -14.1031 2.00000 45 -13.6951 2.00000 46 -13.6951 2.00000 47 -13.5178 2.00000 48 -13.5178 2.00000 49 -12.9608 2.00000 50 -12.9608 2.00000 51 -12.8480 2.00000 52 -12.8480 2.00000 53 -12.7044 2.00000 54 -12.7044 2.00000 55 -11.9533 2.00000 56 -11.9533 2.00000 57 -11.7327 2.00000 58 -11.7327 2.00000 59 -11.5402 2.00000 60 -11.5402 2.00000 61 -11.2668 2.00000 62 -11.2668 2.00000 63 -11.0369 2.00000 64 -11.0369 2.00000 65 -10.8720 2.00000 66 -10.8720 2.00000 67 -10.8010 2.00000 68 -10.8010 2.00000 69 -10.5814 2.00000 70 -10.5814 2.00000 71 -10.3791 2.00000 72 -10.3791 2.00000 73 -10.1549 2.00000 74 -10.1549 2.00000 75 -10.1081 2.00000 76 -10.1081 2.00000 77 -9.8821 2.00000 78 -9.8821 2.00000 79 -9.8052 2.00000 80 -9.8052 2.00000 81 -9.6917 2.00000 82 -9.6917 2.00000 83 -9.6155 2.00000 84 -9.6155 2.00000 85 -9.0523 2.00000 86 -9.0523 2.00000 87 -8.7429 2.00000 88 -8.7429 2.00000 89 -8.5506 2.00000 90 -8.5506 2.00000 91 -8.4919 2.00000 92 -8.4919 2.00000 93 -8.3455 2.00000 94 -8.3455 2.00000 95 -8.2491 2.00000 96 -8.2491 2.00000 97 -8.1833 2.00000 98 -8.1833 2.00000 99 -8.0624 2.00000 100 -8.0624 2.00000 101 -8.0312 2.00000 102 -8.0312 2.00000 103 -7.9012 2.00000 104 -7.9012 2.00000 105 -7.8277 2.00000 106 -7.8277 2.00000 107 -7.7830 2.00000 108 -7.7830 2.00000 109 -7.6888 2.00000 110 -7.6888 2.00000 111 -7.5761 2.00000 112 -7.5761 2.00000 113 -7.5350 2.00000 114 -7.5350 2.00000 115 -7.1822 2.00000 116 -7.1822 2.00000 117 -6.9336 2.00000 118 -6.9336 2.00000 119 -6.8282 2.00000 120 -6.8282 2.00000 121 -6.7548 2.00000 122 -6.7548 2.00000 123 -6.5179 2.00000 124 -6.5179 2.00000 125 -6.3835 2.00000 126 -6.3835 2.00000 127 -6.2811 2.00000 128 -6.2811 2.00000 129 -6.2538 2.00000 130 -6.2538 2.00000 131 -6.0848 2.00000 132 -6.0848 2.00000 133 -5.4295 2.00000 134 -5.4295 2.00000 135 -5.3442 2.00000 136 -5.3442 2.00000 137 -5.1156 2.00000 138 -5.1156 2.00000 139 -4.8770 2.00000 140 -4.8770 2.00000 141 -4.5788 2.00000 142 -4.5788 2.00000 143 -4.4224 2.00000 144 -4.4224 2.00000 145 -4.3782 2.00000 146 -4.3782 2.00000 147 -4.0469 2.00000 148 -4.0469 2.00000 149 -3.9023 2.00000 150 -3.9023 2.00000 151 -3.8524 2.00000 152 -3.8524 2.00000 153 -3.5485 2.00000 154 -3.5485 2.00000 155 -2.5361 2.00000 156 -2.5361 2.00000 157 -2.3220 2.00000 158 -2.3220 2.00000 159 -2.0903 2.00000 160 -2.0903 2.00000 161 -0.9758 0.00000 162 -0.9758 0.00000 163 0.4628 0.00000 164 0.4628 0.00000 165 1.3142 0.00000 166 1.3142 0.00000 167 1.6098 0.00000 168 1.6098 0.00000 169 2.0025 0.00000 170 2.0025 0.00000 171 2.2347 0.00000 172 2.2347 0.00000 173 2.5437 0.00000 174 2.5437 0.00000 175 2.6582 0.00000 176 2.6582 0.00000 177 2.8928 0.00000 178 2.8928 0.00000 179 2.9658 0.00000 180 2.9658 0.00000 181 3.0895 0.00000 182 3.0895 0.00000 183 3.2068 0.00000 184 3.2068 0.00000 185 3.4750 0.00000 186 3.4750 0.00000 187 3.5598 0.00000 188 3.5598 0.00000 189 3.7206 0.00000 190 3.7206 0.00000 191 3.8874 0.00000 192 3.8874 0.00000 193 4.2840 0.00000 194 4.2840 0.00000 195 4.3780 0.00000 196 4.3780 0.00000 197 4.4692 0.00000 198 4.4692 0.00000 199 4.6050 0.00000 200 4.6050 0.00000 201 4.8391 0.00000 202 4.8391 0.00000 203 4.9119 0.00000 204 4.9119 0.00000 205 5.0038 0.00000 206 5.0038 0.00000 207 5.2196 0.00000 208 5.2196 0.00000 209 5.2993 0.00000 210 5.2993 0.00000 211 5.4499 0.00000 212 5.4499 0.00000 213 5.5034 0.00000 214 5.5034 0.00000 215 5.5985 0.00000 216 5.5985 0.00000 217 5.7583 0.00000 218 5.7583 0.00000 219 5.9059 0.00000 220 5.9059 0.00000 221 5.9583 0.00000 222 5.9583 0.00000 223 6.0539 0.00000 224 6.0539 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5850 2.00000 2 -28.5848 2.00000 3 -26.2882 2.00000 4 -26.2862 2.00000 5 -25.7120 2.00000 6 -25.7014 2.00000 7 -25.6288 2.00000 8 -25.6181 2.00000 9 -25.2768 2.00000 10 -25.2742 2.00000 11 -25.1873 2.00000 12 -25.1671 2.00000 13 -24.7438 2.00000 14 -24.7327 2.00000 15 -24.5949 2.00000 16 -24.5925 2.00000 17 -24.5077 2.00000 18 -24.4911 2.00000 19 -24.2702 2.00000 20 -24.2657 2.00000 21 -24.1333 2.00000 22 -24.1320 2.00000 23 -23.3621 2.00000 24 -23.3508 2.00000 25 -23.2636 2.00000 26 -23.2623 2.00000 27 -22.2213 2.00000 28 -22.2196 2.00000 29 -21.9575 2.00000 30 -21.9440 2.00000 31 -21.6929 2.00000 32 -21.6551 2.00000 33 -21.3404 2.00000 34 -21.2862 2.00000 35 -20.5163 2.00000 36 -20.4713 2.00000 37 -20.4351 2.00000 38 -20.4239 2.00000 39 -20.2121 2.00000 40 -20.1679 2.00000 41 -14.8090 2.00000 42 -14.7883 2.00000 43 -14.1085 2.00000 44 -14.0992 2.00000 45 -13.8107 2.00000 46 -13.7854 2.00000 47 -13.4585 2.00000 48 -13.4535 2.00000 49 -13.1398 2.00000 50 -13.1055 2.00000 51 -12.8572 2.00000 52 -12.8428 2.00000 53 -12.6114 2.00000 54 -12.5873 2.00000 55 -11.9169 2.00000 56 -11.8280 2.00000 57 -11.7386 2.00000 58 -11.7119 2.00000 59 -11.5152 2.00000 60 -11.3499 2.00000 61 -11.3078 2.00000 62 -11.1782 2.00000 63 -11.0550 2.00000 64 -10.9983 2.00000 65 -10.9209 2.00000 66 -10.8767 2.00000 67 -10.8290 2.00000 68 -10.7150 2.00000 69 -10.6316 2.00000 70 -10.4389 2.00000 71 -10.3376 2.00000 72 -10.2473 2.00000 73 -10.1554 2.00000 74 -10.1532 2.00000 75 -10.1056 2.00000 76 -10.0802 2.00000 77 -10.0565 2.00000 78 -10.0139 2.00000 79 -9.7569 2.00000 80 -9.7533 2.00000 81 -9.6949 2.00000 82 -9.6849 2.00000 83 -9.5777 2.00000 84 -9.5671 2.00000 85 -9.1426 2.00000 86 -9.0882 2.00000 87 -8.7907 2.00000 88 -8.7879 2.00000 89 -8.6687 2.00000 90 -8.6023 2.00000 91 -8.4030 2.00000 92 -8.3730 2.00000 93 -8.3447 2.00000 94 -8.3198 2.00000 95 -8.2698 2.00000 96 -8.2366 2.00000 97 -8.2030 2.00000 98 -8.1825 2.00000 99 -8.1504 2.00000 100 -8.1185 2.00000 101 -8.0419 2.00000 102 -8.0284 2.00000 103 -7.9257 2.00000 104 -7.9032 2.00000 105 -7.8306 2.00000 106 -7.8230 2.00000 107 -7.7402 2.00000 108 -7.7158 2.00000 109 -7.7057 2.00000 110 -7.6528 2.00000 111 -7.6276 2.00000 112 -7.5779 2.00000 113 -7.5485 2.00000 114 -7.5029 2.00000 115 -7.2781 2.00000 116 -7.1143 2.00000 117 -7.0461 2.00000 118 -6.8748 2.00000 119 -6.8298 2.00000 120 -6.7834 2.00000 121 -6.7724 2.00000 122 -6.7161 2.00000 123 -6.5474 2.00000 124 -6.4530 2.00000 125 -6.4440 2.00000 126 -6.3760 2.00000 127 -6.3759 2.00000 128 -6.2901 2.00000 129 -6.2455 2.00000 130 -6.2431 2.00000 131 -6.1469 2.00000 132 -6.1415 2.00000 133 -5.5323 2.00000 134 -5.4405 2.00000 135 -5.3565 2.00000 136 -5.2884 2.00000 137 -5.0927 2.00000 138 -5.0736 2.00000 139 -4.9316 2.00000 140 -4.8770 2.00000 141 -4.6151 2.00000 142 -4.5379 2.00000 143 -4.5011 2.00000 144 -4.4341 2.00000 145 -4.3536 2.00000 146 -4.3526 2.00000 147 -4.0483 2.00000 148 -4.0445 2.00000 149 -3.9432 2.00000 150 -3.8826 2.00000 151 -3.8433 2.00000 152 -3.8420 2.00000 153 -3.5579 2.00000 154 -3.5175 2.00000 155 -2.5470 2.00000 156 -2.5210 2.00000 157 -2.3620 2.00000 158 -2.2750 2.00000 159 -2.1045 2.00000 160 -2.0755 2.00000 161 -0.7177 0.00000 162 -0.6834 0.00000 163 0.3272 0.00000 164 0.3785 0.00000 165 1.0610 0.00000 166 1.0871 0.00000 167 1.5860 0.00000 168 1.7618 0.00000 169 2.0532 0.00000 170 2.1047 0.00000 171 2.2468 0.00000 172 2.3921 0.00000 173 2.4227 0.00000 174 2.5377 0.00000 175 2.7248 0.00000 176 2.7419 0.00000 177 2.8113 0.00000 178 2.9196 0.00000 179 3.0515 0.00000 180 3.0985 0.00000 181 3.1185 0.00000 182 3.1499 0.00000 183 3.2699 0.00000 184 3.3343 0.00000 185 3.3750 0.00000 186 3.4812 0.00000 187 3.5190 0.00000 188 3.5802 0.00000 189 3.6514 0.00000 190 3.7143 0.00000 191 3.9574 0.00000 192 3.9891 0.00000 193 4.1543 0.00000 194 4.1621 0.00000 195 4.2965 0.00000 196 4.4074 0.00000 197 4.5378 0.00000 198 4.5475 0.00000 199 4.6607 0.00000 200 4.6866 0.00000 201 4.7898 0.00000 202 4.8204 0.00000 203 4.8763 0.00000 204 4.9274 0.00000 205 4.9309 0.00000 206 5.0034 0.00000 207 5.1134 0.00000 208 5.1688 0.00000 209 5.1723 0.00000 210 5.3343 0.00000 211 5.4341 0.00000 212 5.4658 0.00000 213 5.5533 0.00000 214 5.5784 0.00000 215 5.6027 0.00000 216 5.6284 0.00000 217 5.6464 0.00000 218 5.7256 0.00000 219 5.7739 0.00000 220 5.8269 0.00000 221 5.8529 0.00000 222 5.9091 0.00000 223 5.9148 0.00000 224 5.9568 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.687 30.981 -0.003 0.011 -0.008 -0.006 0.023 -0.016 -0.001 -0.003 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.011 -0.000 6.907 0.001 -0.001 10.344 0.002 -0.002 -0.008 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.006 10.343 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.023 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.004 -0.016 -0.001 0.002 10.342 -0.002 0.003 14.565 -0.001 -0.001 -0.004 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.006 0.009 -0.001 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.041 0.009 -0.039 0.023 -0.002 0.005 -0.004 0.006 0.016 -0.010 -0.018 0.018 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.009 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.001 -0.002 -0.004 -0.001 -0.003 -0.014 -0.039 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.002 0.015 -0.006 0.023 -0.002 0.003 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.002 0.007 -0.016 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.017 0.008 0.002 0.013 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.002 0.007 0.000 -0.000 -0.001 0.002 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.015 -0.016 0.000 -0.002 0.002 0.013 0.004 -0.005 0.044 -0.011 0.018 -0.001 -0.014 -0.006 0.006 0.001 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288828 Edisp (eV): -5.37239 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80154.89341 80617.10205-87152.22518 -364.89653 353.58792 348.16616 Hartree 84924.84176 85272.00032-79344.64381 -204.95030 166.44829 210.81422 E(xc) -1470.94567 -1470.23715 -1473.71713 -0.79049 0.99489 0.94347 Local ************************162131.75105 542.84421 -480.44035 -532.58288 n-local -843.27037 -834.64637 -857.91707 -2.20956 0.09751 0.81554 augment 207.55961 208.25515 219.95402 1.71815 -2.61251 -1.58148 Kinetic 6076.84843 6072.46026 6267.52254 28.18016 -37.96381 -26.92059 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83861 -6.70915 -5.96346 0.13694 -0.08334 -0.02430 ------------------------------------------------------------------------------------- Total 3.79273 1.01423 -2.50040 0.03257 0.02860 -0.36986 in kB 3.27390 0.87549 -2.15835 0.02811 0.02469 -0.31926 external pressure = 0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.434E+01 0.105E+00 0.147E+03 -.348E+01 0.202E+00 -.149E+03 -.844E+00 -.334E+00 0.132E+01 -.128E-03 -.647E-04 -.157E-02 0.434E+01 0.105E+00 0.147E+03 -.348E+01 0.202E+00 -.149E+03 -.844E+00 -.334E+00 0.132E+01 -.128E-03 -.647E-04 -.157E-02 -.251E+01 0.116E+01 -.284E+03 0.234E+01 -.178E+01 0.283E+03 0.181E+00 0.603E+00 0.107E+01 -.135E-03 0.475E-05 -.796E-03 -.251E+01 0.116E+01 -.284E+03 0.234E+01 -.178E+01 0.283E+03 0.181E+00 0.603E+00 0.107E+01 -.135E-03 0.475E-05 -.796E-03 -.451E+01 -.308E+01 -.293E+03 0.364E+01 0.482E+01 0.287E+03 0.890E+00 -.169E+01 0.591E+01 -.160E-03 -.146E-04 0.483E-03 0.228E+01 0.494E+01 0.997E+03 -.333E+01 -.775E+01 -.100E+04 0.103E+01 0.273E+01 0.548E+01 -.526E-03 0.208E-03 -.437E-02 -.451E+01 -.308E+01 -.293E+03 0.364E+01 0.482E+01 0.287E+03 0.890E+00 -.169E+01 0.591E+01 -.160E-03 -.146E-04 0.483E-03 0.228E+01 0.494E+01 0.997E+03 -.333E+01 -.775E+01 -.100E+04 0.103E+01 0.273E+01 0.548E+01 -.526E-03 0.208E-03 -.437E-02 -.188E+03 0.115E+03 -.199E+03 0.224E+03 -.137E+03 0.190E+03 -.360E+02 0.222E+02 0.870E+01 -.314E-03 -.109E-03 0.872E-03 0.209E+03 -.136E+03 0.117E+04 -.242E+03 0.161E+03 -.119E+04 0.333E+02 -.246E+02 0.218E+02 0.247E-03 -.293E-03 -.371E-02 -.188E+03 0.115E+03 -.199E+03 0.224E+03 -.137E+03 0.190E+03 -.360E+02 0.222E+02 0.870E+01 -.314E-03 -.109E-03 0.872E-03 0.209E+03 -.136E+03 0.117E+04 -.242E+03 0.161E+03 -.119E+04 0.333E+02 -.246E+02 0.218E+02 0.247E-03 -.293E-03 -.371E-02 -.412E+01 -.840E+02 -.873E+03 0.490E+01 0.942E+02 0.904E+03 -.809E+00 -.103E+02 -.305E+02 -.883E-04 -.186E-03 -.541E-03 -.232E+02 0.238E+03 0.125E+04 0.277E+02 -.281E+03 -.128E+04 -.456E+01 0.428E+02 0.311E+02 0.215E-02 -.215E-02 -.830E-03 -.412E+01 -.840E+02 -.873E+03 0.490E+01 0.942E+02 0.904E+03 -.809E+00 -.103E+02 -.305E+02 -.883E-04 -.186E-03 -.541E-03 -.232E+02 0.238E+03 0.125E+04 0.277E+02 -.281E+03 -.128E+04 -.456E+01 0.428E+02 0.311E+02 0.215E-02 -.215E-02 -.830E-03 -.607E+01 -.209E+03 0.198E+02 0.703E+01 0.250E+03 -.493E+02 -.986E+00 -.418E+02 0.295E+02 0.720E-03 -.296E-04 0.305E-03 0.667E+02 0.982E+02 0.471E+03 -.729E+02 -.111E+03 -.441E+03 0.614E+01 0.133E+02 -.301E+02 0.544E-04 0.313E-03 -.432E-02 -.607E+01 -.209E+03 0.198E+02 0.703E+01 0.250E+03 -.493E+02 -.986E+00 -.418E+02 0.295E+02 0.720E-03 -.296E-04 0.305E-03 0.667E+02 0.982E+02 0.471E+03 -.729E+02 -.111E+03 -.441E+03 0.614E+01 0.133E+02 -.301E+02 0.544E-04 0.313E-03 -.432E-02 0.175E+03 0.139E+03 -.212E+03 -.209E+03 -.165E+03 0.202E+03 0.346E+02 0.260E+02 0.102E+02 -.581E-03 -.910E-03 -.574E-04 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.129E+03 -.104E+04 -.339E+02 -.206E+02 0.704E+01 0.330E-03 -.484E-03 -.376E-02 0.175E+03 0.139E+03 -.212E+03 -.209E+03 -.165E+03 0.202E+03 0.346E+02 0.260E+02 0.102E+02 -.581E-03 -.910E-03 -.574E-04 -.233E+03 -.108E+03 0.104E+04 0.267E+03 0.129E+03 -.104E+04 -.339E+02 -.206E+02 0.704E+01 0.330E-03 -.484E-03 -.376E-02 -.770E+01 -.167E+02 0.197E+03 -.622E+01 0.954E+01 -.232E+03 0.139E+02 0.715E+01 0.350E+02 0.101E-02 0.834E-04 -.202E-02 0.230E+02 0.226E+02 0.612E+03 -.145E+02 -.330E+02 -.584E+03 -.853E+01 0.104E+02 -.283E+02 0.217E-02 -.190E-02 -.561E-02 -.770E+01 -.167E+02 0.197E+03 -.622E+01 0.954E+01 -.232E+03 0.139E+02 0.715E+01 0.350E+02 0.101E-02 0.834E-04 -.202E-02 0.230E+02 0.226E+02 0.612E+03 -.145E+02 -.330E+02 -.584E+03 -.853E+01 0.104E+02 -.283E+02 0.217E-02 -.190E-02 -.561E-02 -.322E+02 0.456E+02 0.994E+02 0.656E+02 -.607E+02 -.785E+02 -.334E+02 0.151E+02 -.210E+02 0.131E-03 -.130E-02 -.273E-02 0.482E+02 -.545E+02 0.762E+03 -.732E+02 0.637E+02 -.753E+03 0.250E+02 -.912E+01 -.857E+01 0.127E-02 0.364E-03 -.488E-02 -.322E+02 0.456E+02 0.994E+02 0.656E+02 -.607E+02 -.785E+02 -.334E+02 0.151E+02 -.210E+02 0.131E-03 -.130E-02 -.273E-02 0.482E+02 -.545E+02 0.762E+03 -.732E+02 0.637E+02 -.753E+03 0.250E+02 -.912E+01 -.857E+01 0.127E-02 0.364E-03 -.488E-02 0.531E+02 -.303E+02 0.178E+03 -.750E+02 0.414E+02 -.149E+03 0.219E+02 -.110E+02 -.288E+02 0.123E-02 0.101E-02 -.279E-02 -.533E+02 -.132E+02 0.507E+03 0.390E+02 0.516E+00 -.481E+03 0.143E+02 0.127E+02 -.267E+02 0.220E-02 0.388E-03 -.362E-02 0.531E+02 -.303E+02 0.178E+03 -.750E+02 0.414E+02 -.149E+03 0.219E+02 -.110E+02 -.288E+02 0.123E-02 0.101E-02 -.279E-02 -.533E+02 -.132E+02 0.507E+03 0.390E+02 0.516E+00 -.481E+03 0.143E+02 0.127E+02 -.267E+02 0.220E-02 0.388E-03 -.362E-02 -.131E+01 -.404E+01 -.780E+03 -.160E+02 0.609E+01 0.808E+03 0.173E+02 -.204E+01 -.282E+02 -.326E-03 0.355E-03 -.611E-03 0.397E+02 -.111E+01 -.109E+04 -.593E+02 0.171E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 -.424E-03 -.125E-02 -.421E-02 -.131E+01 -.404E+01 -.780E+03 -.160E+02 0.609E+01 0.808E+03 0.173E+02 -.204E+01 -.282E+02 -.326E-03 0.355E-03 -.611E-03 0.397E+02 -.111E+01 -.109E+04 -.593E+02 0.171E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 -.424E-03 -.125E-02 -.421E-02 0.100E+01 -.131E+01 -.767E+03 0.158E+02 0.413E+01 0.794E+03 -.168E+02 -.284E+01 -.268E+02 -.174E-02 -.224E-03 -.193E-02 -.350E+02 0.109E+02 -.109E+04 0.566E+02 0.709E+01 0.112E+04 -.216E+02 -.180E+02 -.265E+02 -.164E-02 0.124E-02 -.221E-02 0.100E+01 -.131E+01 -.767E+03 0.158E+02 0.413E+01 0.794E+03 -.168E+02 -.284E+01 -.268E+02 -.174E-02 -.224E-03 -.193E-02 -.350E+02 0.109E+02 -.109E+04 0.566E+02 0.709E+01 0.112E+04 -.216E+02 -.180E+02 -.265E+02 -.164E-02 0.124E-02 -.221E-02 -.474E+02 -.134E+02 -.112E+04 0.829E+02 0.697E+01 0.110E+04 -.355E+02 0.639E+01 0.221E+02 -.473E-02 0.268E-02 -.572E-02 0.521E+01 -.743E+01 -.403E+03 -.383E+01 0.219E+02 0.428E+03 -.138E+01 -.145E+02 -.255E+02 -.696E-03 0.143E-03 0.437E-03 -.474E+02 -.134E+02 -.112E+04 0.829E+02 0.697E+01 0.110E+04 -.355E+02 0.639E+01 0.221E+02 -.473E-02 0.268E-02 -.572E-02 0.521E+01 -.743E+01 -.403E+03 -.383E+01 0.219E+02 0.428E+03 -.138E+01 -.145E+02 -.255E+02 -.696E-03 0.143E-03 0.437E-03 0.108E+02 -.547E+02 -.232E+02 -.127E+02 0.612E+02 0.281E+02 0.196E+01 -.647E+01 -.489E+01 0.465E-05 0.447E-04 -.243E-03 0.175E+01 0.123E+02 0.173E+03 0.764E-01 -.153E+02 -.177E+03 -.182E+01 0.291E+01 0.421E+01 0.471E-05 -.245E-04 -.746E-03 0.108E+02 -.547E+02 -.232E+02 -.127E+02 0.612E+02 0.281E+02 0.196E+01 -.647E+01 -.489E+01 0.465E-05 0.447E-04 -.243E-03 0.175E+01 0.123E+02 0.173E+03 0.764E-01 -.153E+02 -.177E+03 -.182E+01 0.291E+01 0.421E+01 0.471E-05 -.245E-04 -.746E-03 -.490E+02 0.275E+02 -.570E+01 0.552E+02 -.317E+02 0.919E+01 -.614E+01 0.425E+01 -.345E+01 0.435E-04 0.360E-04 -.294E-03 0.420E+02 -.244E+02 0.149E+03 -.474E+02 0.294E+02 -.153E+03 0.538E+01 -.497E+01 0.315E+01 0.518E-04 -.712E-04 -.781E-03 -.490E+02 0.275E+02 -.570E+01 0.552E+02 -.317E+02 0.919E+01 -.614E+01 0.425E+01 -.345E+01 0.435E-04 0.360E-04 -.294E-03 0.420E+02 -.244E+02 0.149E+03 -.474E+02 0.294E+02 -.153E+03 0.538E+01 -.497E+01 0.315E+01 0.518E-04 -.712E-04 -.781E-03 0.568E+02 0.443E+02 0.707E+02 -.626E+02 -.485E+02 -.747E+02 0.585E+01 0.422E+01 0.405E+01 0.413E-04 -.104E-03 -.612E-03 -.360E+02 -.230E+02 0.113E+03 0.422E+02 0.268E+02 -.112E+03 -.621E+01 -.379E+01 -.638E+00 -.775E-04 -.247E-04 -.855E-03 0.568E+02 0.443E+02 0.707E+02 -.626E+02 -.485E+02 -.747E+02 0.585E+01 0.422E+01 0.405E+01 0.413E-04 -.104E-03 -.612E-03 -.360E+02 -.230E+02 0.113E+03 0.422E+02 0.268E+02 -.112E+03 -.621E+01 -.379E+01 -.638E+00 -.775E-04 -.247E-04 -.855E-03 0.238E+02 -.612E+02 0.158E+02 -.264E+02 0.689E+02 -.156E+02 0.260E+01 -.766E+01 -.133E+00 -.131E-04 -.350E-04 -.333E-03 -.116E+02 0.254E+02 0.191E+03 0.125E+02 -.311E+02 -.195E+03 -.881E+00 0.576E+01 0.450E+01 -.321E-04 0.424E-04 -.784E-03 0.238E+02 -.612E+02 0.158E+02 -.264E+02 0.689E+02 -.156E+02 0.260E+01 -.766E+01 -.133E+00 -.131E-04 -.350E-04 -.333E-03 -.116E+02 0.254E+02 0.191E+03 0.125E+02 -.311E+02 -.195E+03 -.881E+00 0.576E+01 0.450E+01 -.321E-04 0.424E-04 -.784E-03 -.704E+02 -.146E+02 0.684E+02 0.779E+02 0.154E+02 -.709E+02 -.755E+01 -.732E+00 0.253E+01 0.101E-03 0.359E-04 -.716E-03 0.137E+00 -.349E+01 0.159E+03 -.335E+01 0.406E+01 -.164E+03 0.323E+01 -.546E+00 0.459E+01 -.766E-04 0.214E-04 -.100E-02 -.704E+02 -.146E+02 0.684E+02 0.779E+02 0.154E+02 -.709E+02 -.755E+01 -.732E+00 0.253E+01 0.101E-03 0.359E-04 -.716E-03 0.137E+00 -.349E+01 0.159E+03 -.335E+01 0.406E+01 -.164E+03 0.323E+01 -.546E+00 0.459E+01 -.766E-04 0.214E-04 -.100E-02 0.278E+02 0.262E+02 0.804E+02 -.299E+02 -.301E+02 -.841E+02 0.206E+01 0.382E+01 0.367E+01 -.109E-03 -.125E-03 -.934E-03 -.607E+02 -.330E+02 0.114E+03 0.677E+02 0.368E+02 -.115E+03 -.694E+01 -.372E+01 0.169E+01 0.172E-03 0.116E-03 -.822E-03 0.278E+02 0.262E+02 0.804E+02 -.299E+02 -.301E+02 -.841E+02 0.206E+01 0.382E+01 0.367E+01 -.109E-03 -.125E-03 -.934E-03 -.607E+02 -.330E+02 0.114E+03 0.677E+02 0.368E+02 -.115E+03 -.694E+01 -.372E+01 0.169E+01 0.172E-03 0.116E-03 -.822E-03 0.234E+01 -.200E+02 -.452E+02 -.348E+01 0.242E+02 0.396E+02 0.115E+01 -.423E+01 0.557E+01 -.378E-04 -.398E-04 0.558E-04 0.194E+02 0.610E+02 -.144E+03 -.199E+02 -.681E+02 0.141E+03 0.541E+00 0.707E+01 0.281E+01 0.499E-04 -.822E-04 -.426E-03 0.234E+01 -.200E+02 -.452E+02 -.348E+01 0.242E+02 0.396E+02 0.115E+01 -.423E+01 0.557E+01 -.378E-04 -.398E-04 0.558E-04 0.194E+02 0.610E+02 -.144E+03 -.199E+02 -.681E+02 0.141E+03 0.541E+00 0.707E+01 0.281E+01 0.499E-04 -.822E-04 -.426E-03 -.489E+02 0.148E+02 -.106E+03 0.551E+02 -.189E+02 0.105E+03 -.616E+01 0.406E+01 0.149E+01 0.204E-04 0.113E-04 -.122E-03 -.480E+02 -.201E+02 -.148E+03 0.543E+02 0.225E+02 0.145E+03 -.620E+01 -.243E+01 0.320E+01 0.973E-04 -.706E-04 -.438E-03 -.489E+02 0.148E+02 -.106E+03 0.551E+02 -.189E+02 0.105E+03 -.616E+01 0.406E+01 0.149E+01 0.204E-04 0.113E-04 -.122E-03 -.480E+02 -.201E+02 -.148E+03 0.543E+02 0.225E+02 0.145E+03 -.620E+01 -.243E+01 0.320E+01 0.973E-04 -.706E-04 -.438E-03 0.475E+02 0.153E+02 -.105E+03 -.536E+02 -.194E+02 0.104E+03 0.605E+01 0.408E+01 0.140E+01 0.619E-04 0.463E-04 -.899E-04 0.512E+02 -.177E+02 -.148E+03 -.577E+02 0.200E+02 0.144E+03 0.644E+01 -.231E+01 0.327E+01 -.407E-06 0.680E-04 -.302E-03 0.475E+02 0.153E+02 -.105E+03 -.536E+02 -.194E+02 0.104E+03 0.605E+01 0.408E+01 0.140E+01 0.619E-04 0.463E-04 -.899E-04 0.512E+02 -.177E+02 -.148E+03 -.577E+02 0.200E+02 0.144E+03 0.644E+01 -.231E+01 0.327E+01 -.407E-06 0.680E-04 -.302E-03 -.345E+01 -.146E+02 -.429E+02 0.462E+01 0.185E+02 0.374E+02 -.120E+01 -.385E+01 0.545E+01 -.527E-04 -.315E-04 -.384E-04 -.135E+02 0.671E+02 -.157E+03 0.137E+02 -.747E+02 0.155E+03 -.143E+00 0.755E+01 0.195E+01 -.636E-04 0.448E-04 -.447E-03 -.345E+01 -.146E+02 -.429E+02 0.462E+01 0.185E+02 0.374E+02 -.120E+01 -.385E+01 0.545E+01 -.527E-04 -.315E-04 -.384E-04 -.135E+02 0.671E+02 -.157E+03 0.137E+02 -.747E+02 0.155E+03 -.143E+00 0.755E+01 0.195E+01 -.636E-04 0.448E-04 -.447E-03 0.414E+02 -.692E+02 -.192E+03 -.457E+02 0.763E+02 0.192E+03 0.439E+01 -.710E+01 0.562E-01 -.130E-03 -.629E-04 -.825E-03 0.394E+02 0.107E+02 -.275E+01 -.460E+02 -.123E+02 -.146E+01 0.666E+01 0.152E+01 0.418E+01 0.709E-05 0.646E-04 0.462E-04 0.414E+02 -.692E+02 -.192E+03 -.457E+02 0.763E+02 0.192E+03 0.439E+01 -.710E+01 0.562E-01 -.130E-03 -.629E-04 -.825E-03 0.394E+02 0.107E+02 -.275E+01 -.460E+02 -.123E+02 -.146E+01 0.666E+01 0.152E+01 0.418E+01 0.709E-05 0.646E-04 0.462E-04 0.279E+02 0.463E+02 -.247E+03 -.307E+02 -.512E+02 0.254E+03 0.283E+01 0.503E+01 -.614E+01 -.157E-03 -.364E-04 -.744E-03 -.330E+02 0.203E+02 -.668E+01 0.393E+02 -.229E+02 0.273E+01 -.630E+01 0.258E+01 0.393E+01 0.369E-04 -.676E-04 0.656E-04 0.279E+02 0.463E+02 -.247E+03 -.307E+02 -.512E+02 0.254E+03 0.283E+01 0.503E+01 -.614E+01 -.157E-03 -.364E-04 -.744E-03 -.330E+02 0.203E+02 -.668E+01 0.393E+02 -.229E+02 0.273E+01 -.630E+01 0.258E+01 0.393E+01 0.369E-04 -.676E-04 0.656E-04 ----------------------------------------------------------------------------------------------- 0.130E+02 0.170E+02 0.170E+03 0.668E-12 -.281E-12 0.618E-11 -.130E+02 -.170E+02 -.170E+03 -.913E-04 -.474E-02 -.131E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10058 -0.17326 15.16857 0.026831 -0.020881 -0.040824 3.50465 4.77703 15.16857 0.026831 -0.020881 -0.040824 6.84627 9.15724 21.22241 -0.002288 -0.017668 -0.013904 3.24103 4.20695 21.22241 -0.002288 -0.017668 -0.013904 3.19043 8.18368 18.99969 0.026389 0.051600 0.030003 3.98023 1.47590 12.71141 -0.017692 -0.076613 0.025922 6.79566 3.23338 18.99969 0.026389 0.051600 0.030003 0.37499 6.42620 12.71141 -0.017692 -0.076613 0.025922 0.82573 2.42946 18.82113 -0.001751 -0.026783 -0.013508 6.49080 7.32961 12.29954 0.004693 -0.018451 -0.007796 4.43096 7.37975 18.82113 -0.001751 -0.026783 -0.013508 2.88556 2.37931 12.29954 0.004693 -0.018451 -0.007796 3.22159 8.70380 20.48504 -0.034619 -0.032130 0.009548 4.11586 0.27643 11.91534 0.008121 -0.008910 0.041159 6.82682 3.75350 20.48504 -0.034619 -0.032130 0.009548 0.51062 5.22672 11.91534 0.008121 -0.008910 0.041159 3.13757 9.35961 18.16166 -0.010180 -0.004118 -0.033620 3.68180 1.02072 14.18579 -0.020125 0.012947 -0.002013 6.74280 4.40932 18.16166 -0.010180 -0.004118 -0.033620 0.07656 5.97102 14.18579 -0.020125 0.012947 -0.002013 2.01305 7.29432 18.86763 0.038965 0.028423 -0.005586 5.26673 2.26356 12.79266 0.052011 0.021843 -0.015123 5.61828 2.34403 18.86763 0.038965 0.028423 -0.005586 1.66150 7.21386 12.79266 0.052011 0.021843 -0.015123 1.21692 0.63120 16.59078 -0.007880 0.007789 0.003900 5.57316 8.71543 14.18834 -0.020066 0.028927 0.032744 4.82216 5.58150 16.59078 -0.007880 0.007789 0.003900 1.96792 3.76514 14.18834 -0.020066 0.028927 0.032744 1.91462 5.02853 16.63088 -0.020743 -0.011577 -0.015979 4.97883 4.64466 13.85528 0.022473 0.028832 0.022965 5.51985 0.07824 16.63088 -0.020743 -0.011577 -0.015979 1.37360 9.59496 13.85528 0.022473 0.028832 0.022965 0.64457 7.75174 15.92115 0.003886 0.030329 0.038037 6.81217 1.87514 14.74685 -0.007245 -0.015386 0.033219 4.24980 2.80145 15.92115 0.003886 0.030329 0.038037 3.20693 6.82543 14.74685 -0.007245 -0.015386 0.033219 1.18972 0.59174 20.69149 -0.020731 0.002222 0.025445 1.13615 7.84901 21.95467 -0.014414 -0.006616 0.014227 4.79495 5.54204 20.69149 -0.020731 0.002222 0.025445 4.74139 2.89872 21.95467 -0.014414 -0.006616 0.014227 1.65316 5.49790 20.67227 0.022385 -0.020123 0.040339 1.73660 2.95250 21.99544 0.022042 0.014192 0.012275 5.25840 0.54760 20.67227 0.022385 -0.020123 0.040339 5.34184 7.90279 21.99544 0.022042 0.014192 0.012275 3.18225 5.22858 23.11040 -0.019808 -0.008578 -0.005504 3.24926 3.39804 19.38704 -0.004895 -0.003902 0.001740 6.78748 0.27829 23.11040 -0.019808 -0.008578 -0.005504 6.85449 8.34833 19.38704 -0.004895 -0.003902 0.001740 1.00098 1.37732 17.17752 -0.005445 -0.011462 -0.010379 5.93314 8.15462 13.37808 0.018355 -0.018899 -0.028024 4.60621 6.32761 17.17752 -0.005445 -0.011462 -0.010379 2.32791 3.20433 13.37808 0.018355 -0.018899 -0.028024 1.94290 0.13874 17.02208 -0.013034 -0.004957 0.018438 4.91310 9.33335 13.79387 0.014400 -0.001490 -0.051495 5.54814 5.08903 17.02208 -0.013034 -0.004957 0.018438 1.30786 4.38306 13.79387 0.014400 -0.001490 -0.051495 1.21061 4.54589 16.15188 0.020394 0.030795 0.000518 5.83696 5.15114 13.93641 -0.029936 -0.013757 0.012409 4.81584 9.49618 16.15188 0.020394 0.030795 0.000518 2.23173 0.20084 13.93641 -0.029936 -0.013757 0.012409 1.58464 5.95542 16.63548 0.001095 -0.003914 -0.006271 5.11366 3.85612 13.25495 -0.006709 0.008358 0.009960 5.18988 1.00513 16.63548 0.001095 -0.003914 -0.006271 1.50843 8.80641 13.25495 -0.006709 0.008358 0.009960 1.57446 7.83817 15.60639 0.000523 0.023811 -0.003688 6.21539 1.98755 13.89798 0.001852 0.016391 -0.021704 5.17970 2.88787 15.60639 0.000523 0.023811 -0.003688 2.61016 6.93784 13.89798 0.001852 0.016391 -0.021704 0.29844 7.04939 15.22815 -0.034533 -0.014436 -0.028799 0.44653 2.33010 14.53012 -0.003289 0.009736 -0.014806 3.90367 2.09909 15.22815 -0.034533 -0.014436 -0.028799 4.05177 7.28040 14.53012 -0.003289 0.009736 -0.014806 1.03307 1.19058 19.89472 0.012895 0.012912 -0.016996 1.07390 6.93133 21.57665 -0.005249 0.003911 -0.011880 4.63830 6.14087 19.89472 0.012895 0.012912 -0.016996 4.67913 1.98103 21.57665 -0.005249 0.003911 -0.011880 2.00152 0.05448 20.48156 0.004441 -0.006097 0.015917 1.97202 8.16821 21.50757 0.026169 0.002734 0.015125 5.60676 5.00478 20.48156 0.004441 -0.006097 0.015917 5.57725 3.21791 21.50757 0.026169 0.002734 0.015125 0.84409 4.94933 20.47264 0.000908 0.005644 -0.004070 0.89399 3.24630 21.55559 -0.036846 -0.015699 -0.018092 4.44932 -0.00096 20.47264 0.000908 0.005644 -0.004070 4.49923 8.19660 21.55559 -0.036846 -0.015699 -0.018092 1.82375 6.07761 19.85616 -0.012051 0.024527 -0.037161 1.74972 1.99730 21.73398 0.016501 -0.020172 -0.005937 5.42898 1.12732 19.85616 -0.012051 0.024527 -0.037161 5.35495 6.94759 21.73398 0.016501 -0.020172 -0.005937 2.65024 6.04684 23.11993 0.004730 -0.021247 0.017326 2.43500 3.20303 18.86880 -0.007492 0.009835 0.002660 6.25548 1.09655 23.11993 0.004730 -0.021247 0.017326 6.04023 8.15332 18.86880 -0.007492 0.009835 0.002660 -0.77211 -0.28468 23.82410 0.004612 0.019946 -0.013099 0.43270 8.01936 18.89043 0.002349 0.008159 0.002382 2.83313 4.66562 23.82410 0.004612 0.019946 -0.013099 4.03794 3.06906 18.89043 0.002349 0.008159 0.002382 ----------------------------------------------------------------------------------- total drift: 0.000196 -0.000559 0.003390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8449773596 eV energy without entropy= -504.8449773596 energy(sigma->0) = -504.84497736 d Force = 0.2586085E-02[ 0.188E-02, 0.329E-02] d Energy = 0.2592544E-02-0.646E-05 d Force =-0.4190107E+02[-0.418E+02,-0.420E+02] d Ewald =-0.4190106E+02-0.126E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002593 1 .order -0.002586 -0.003287 -0.001885 (g-gl).g = 0.101E-01 g.g = 0.941E-02 gl.gl = 0.104E-01 g(Force) = 0.941E-02 g(Stress)= 0.000E+00 ortho = 0.759E-03 gamma = 0.97536 trial = 0.32384 opt step = 0.75907 (harmonic = 0.75907) maximal distance =0.01765116 next E = -504.846237 (d E = -0.00385) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1912344E-01 (-0.9858943E+00) number of electron 320.0000020 magnetization augmentation part 24.2825470 magnetization free energy = -0.499453461434E+03 energy without entropy= -0.499453461434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1970964E-01 (-0.2093834E-01) number of electron 320.0000020 magnetization augmentation part 24.2828858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 0.9248 free energy = -0.499473171078E+03 energy without entropy= -0.499473171078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7250608E-03 (-0.4223100E-03) number of electron 320.0000020 magnetization augmentation part 24.2840741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 0.9921 1.8533 free energy = -0.499472446017E+03 energy without entropy= -0.499472446017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1374514E-03 (-0.3001108E-03) number of electron 320.0000020 magnetization augmentation part 24.2846568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.1373 0.9995 0.9995 free energy = -0.499472308566E+03 energy without entropy= -0.499472308566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8946081E-05 (-0.6605519E-04) number of electron 320.0000020 magnetization augmentation part 24.2841290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.4580 1.0383 1.0383 0.8560 free energy = -0.499472317512E+03 energy without entropy= -0.499472317512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2425800E-04 (-0.6901390E-05) number of electron 320.0000020 magnetization augmentation part 24.2842312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 2.4455 1.5080 1.0372 0.9926 0.9926 free energy = -0.499472341770E+03 energy without entropy= -0.499472341770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1511441E-04 (-0.8574282E-06) number of electron 320.0000020 magnetization augmentation part 24.2841894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 2.6708 2.0457 1.0661 0.8754 1.0108 1.0108 free energy = -0.499472356884E+03 energy without entropy= -0.499472356884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1482652E-04 (-0.6129194E-06) number of electron 320.0000020 magnetization augmentation part 24.2841721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 2.6191 1.6481 1.6481 1.1654 0.8910 1.0063 1.0063 free energy = -0.499472371711E+03 energy without entropy= -0.499472371711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 446( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9386888E-05 (-0.1633455E-06) number of electron 320.0000020 magnetization augmentation part 24.2841721 magnetization free energy = -0.499472381098E+03 energy without entropy= -0.499472381098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6939 2 -41.6939 3 -44.7040 4 -44.7040 5-100.1393 6 -96.1855 7-100.1393 8 -96.1855 9 -79.8965 10 -75.8368 11 -79.8965 12 -75.8368 13 -80.2395 14 -75.4828 15 -80.2395 16 -75.4828 17 -79.4701 18 -76.2472 19 -79.4701 20 -76.2472 21 -79.8432 22 -76.1112 23 -79.8432 24 -76.1112 25 -78.5615 26 -77.1982 27 -78.5615 28 -77.1982 29 -78.5798 30 -76.6979 31 -78.5798 32 -76.6979 33 -77.5661 34 -77.3833 35 -77.5661 36 -77.3833 37 -80.8201 38 -80.7433 39 -80.8201 40 -80.7433 41 -80.7612 42 -80.6826 43 -80.7612 44 -80.6826 45 -81.5853 46 -79.9518 47 -81.5853 48 -79.9518 49 -42.5261 50 -39.4421 51 -42.5261 52 -39.4421 53 -42.3113 54 -40.7220 55 -42.3113 56 -40.7220 57 -42.2981 58 -39.9651 59 -42.2981 60 -39.9651 61 -42.1607 62 -39.8649 63 -42.1607 64 -39.8649 65 -41.4279 66 -39.7688 67 -41.4279 68 -39.7688 69 -39.9954 70 -41.1018 71 -39.9954 72 -41.1018 73 -43.7608 74 -44.2106 75 -43.7608 76 -44.2106 77 -44.2166 78 -44.1109 79 -44.2166 80 -44.1109 81 -44.1347 82 -44.1511 83 -44.1347 84 -44.1511 85 -43.5697 86 -44.1703 87 -43.5697 88 -44.1703 89 -45.3622 90 -43.3711 91 -45.3622 92 -43.3711 93 -45.3994 94 -43.2652 95 -45.3994 96 -43.2652 E-fermi : -1.8524 XC(G=0): -4.2158 alpha+bet : -3.1374 Fermi energy: -1.8524245473 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5941 2.00000 2 -28.5757 2.00000 3 -26.2885 2.00000 4 -26.2749 2.00000 5 -25.7676 2.00000 6 -25.6713 2.00000 7 -25.5808 2.00000 8 -25.4997 2.00000 9 -25.4946 2.00000 10 -25.2571 2.00000 11 -25.1406 2.00000 12 -25.0943 2.00000 13 -24.6813 2.00000 14 -24.6717 2.00000 15 -24.6267 2.00000 16 -24.6047 2.00000 17 -24.4504 2.00000 18 -24.4279 2.00000 19 -24.4005 2.00000 20 -24.3833 2.00000 21 -24.1950 2.00000 22 -24.0999 2.00000 23 -23.3608 2.00000 24 -23.3332 2.00000 25 -23.2584 2.00000 26 -23.2538 2.00000 27 -22.2087 2.00000 28 -22.2082 2.00000 29 -21.9030 2.00000 30 -21.9005 2.00000 31 -21.7594 2.00000 32 -21.6791 2.00000 33 -21.3879 2.00000 34 -21.2682 2.00000 35 -20.5438 2.00000 36 -20.4706 2.00000 37 -20.4598 2.00000 38 -20.4308 2.00000 39 -20.2303 2.00000 40 -20.1735 2.00000 41 -14.8990 2.00000 42 -14.5119 2.00000 43 -14.1173 2.00000 44 -14.0836 2.00000 45 -13.9179 2.00000 46 -13.8050 2.00000 47 -13.5450 2.00000 48 -13.2136 2.00000 49 -12.9928 2.00000 50 -12.8848 2.00000 51 -12.8805 2.00000 52 -12.8647 2.00000 53 -12.6698 2.00000 54 -12.6341 2.00000 55 -12.0765 2.00000 56 -11.9103 2.00000 57 -11.8648 2.00000 58 -11.7068 2.00000 59 -11.6653 2.00000 60 -11.3087 2.00000 61 -11.2542 2.00000 62 -11.2526 2.00000 63 -11.1326 2.00000 64 -10.9909 2.00000 65 -10.8744 2.00000 66 -10.8275 2.00000 67 -10.7810 2.00000 68 -10.7121 2.00000 69 -10.6090 2.00000 70 -10.5648 2.00000 71 -10.4155 2.00000 72 -10.3480 2.00000 73 -10.2485 2.00000 74 -10.1246 2.00000 75 -10.0867 2.00000 76 -10.0674 2.00000 77 -10.0560 2.00000 78 -9.8248 2.00000 79 -9.7966 2.00000 80 -9.7523 2.00000 81 -9.7000 2.00000 82 -9.6863 2.00000 83 -9.6500 2.00000 84 -9.5336 2.00000 85 -9.2232 2.00000 86 -8.9184 2.00000 87 -8.8368 2.00000 88 -8.7017 2.00000 89 -8.5710 2.00000 90 -8.5381 2.00000 91 -8.4954 2.00000 92 -8.4075 2.00000 93 -8.3927 2.00000 94 -8.3270 2.00000 95 -8.3105 2.00000 96 -8.2651 2.00000 97 -8.1719 2.00000 98 -8.1130 2.00000 99 -8.0413 2.00000 100 -8.0203 2.00000 101 -8.0065 2.00000 102 -7.9736 2.00000 103 -7.9617 2.00000 104 -7.9437 2.00000 105 -7.8931 2.00000 106 -7.8782 2.00000 107 -7.8071 2.00000 108 -7.8043 2.00000 109 -7.7670 2.00000 110 -7.6086 2.00000 111 -7.5978 2.00000 112 -7.5621 2.00000 113 -7.5475 2.00000 114 -7.3795 2.00000 115 -7.2865 2.00000 116 -7.0343 2.00000 117 -6.9397 2.00000 118 -6.8779 2.00000 119 -6.8588 2.00000 120 -6.8205 2.00000 121 -6.7579 2.00000 122 -6.7240 2.00000 123 -6.5972 2.00000 124 -6.5896 2.00000 125 -6.4210 2.00000 126 -6.4080 2.00000 127 -6.3093 2.00000 128 -6.2876 2.00000 129 -6.2422 2.00000 130 -6.1709 2.00000 131 -6.1055 2.00000 132 -6.0473 2.00000 133 -5.4781 2.00000 134 -5.4294 2.00000 135 -5.3840 2.00000 136 -5.2928 2.00000 137 -5.1419 2.00000 138 -5.0691 2.00000 139 -4.9652 2.00000 140 -4.8202 2.00000 141 -4.6127 2.00000 142 -4.5897 2.00000 143 -4.5368 2.00000 144 -4.3810 2.00000 145 -4.3794 2.00000 146 -4.2943 2.00000 147 -4.0475 2.00000 148 -4.0303 2.00000 149 -3.9589 2.00000 150 -3.9407 2.00000 151 -3.8513 2.00000 152 -3.8235 2.00000 153 -3.6090 2.00000 154 -3.5042 2.00000 155 -2.5793 2.00000 156 -2.5330 2.00000 157 -2.3808 2.00000 158 -2.2772 2.00000 159 -2.1059 2.00000 160 -2.0899 2.00000 161 -1.4179 0.00000 162 -0.1432 0.00000 163 0.0781 0.00000 164 0.4990 0.00000 165 1.0622 0.00000 166 1.3058 0.00000 167 1.7255 0.00000 168 1.8568 0.00000 169 1.9488 0.00000 170 2.0002 0.00000 171 2.0863 0.00000 172 2.3477 0.00000 173 2.4458 0.00000 174 2.4522 0.00000 175 2.6150 0.00000 176 2.7928 0.00000 177 2.8756 0.00000 178 2.9096 0.00000 179 2.9442 0.00000 180 2.9975 0.00000 181 3.0101 0.00000 182 3.2043 0.00000 183 3.2575 0.00000 184 3.3332 0.00000 185 3.4219 0.00000 186 3.4444 0.00000 187 3.6023 0.00000 188 3.7047 0.00000 189 3.7755 0.00000 190 3.7971 0.00000 191 3.8719 0.00000 192 3.9823 0.00000 193 4.0998 0.00000 194 4.1119 0.00000 195 4.1959 0.00000 196 4.2000 0.00000 197 4.2772 0.00000 198 4.4538 0.00000 199 4.4808 0.00000 200 4.5596 0.00000 201 4.7614 0.00000 202 5.0741 0.00000 203 5.0888 0.00000 204 5.1027 0.00000 205 5.1468 0.00000 206 5.1917 0.00000 207 5.1984 0.00000 208 5.2851 0.00000 209 5.3554 0.00000 210 5.3740 0.00000 211 5.4142 0.00000 212 5.4527 0.00000 213 5.5247 0.00000 214 5.5585 0.00000 215 5.5920 0.00000 216 5.6434 0.00000 217 5.6856 0.00000 218 5.7599 0.00000 219 5.7951 0.00000 220 5.8047 0.00000 221 5.8056 0.00000 222 5.9222 0.00000 223 5.9973 0.00000 224 6.0145 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5874 2.00000 2 -28.5782 2.00000 3 -26.2844 2.00000 4 -26.2776 2.00000 5 -25.7507 2.00000 6 -25.7058 2.00000 7 -25.5557 2.00000 8 -25.5175 2.00000 9 -25.4447 2.00000 10 -25.3270 2.00000 11 -25.1343 2.00000 12 -25.1117 2.00000 13 -24.7299 2.00000 14 -24.7177 2.00000 15 -24.6204 2.00000 16 -24.6094 2.00000 17 -24.5065 2.00000 18 -24.4900 2.00000 19 -24.2776 2.00000 20 -24.2518 2.00000 21 -24.1743 2.00000 22 -24.1048 2.00000 23 -23.3560 2.00000 24 -23.3423 2.00000 25 -23.2561 2.00000 26 -23.2541 2.00000 27 -22.2046 2.00000 28 -22.2043 2.00000 29 -21.9464 2.00000 30 -21.9429 2.00000 31 -21.7045 2.00000 32 -21.6659 2.00000 33 -21.3480 2.00000 34 -21.2904 2.00000 35 -20.5255 2.00000 36 -20.4773 2.00000 37 -20.4648 2.00000 38 -20.4509 2.00000 39 -20.2141 2.00000 40 -20.1855 2.00000 41 -14.8682 2.00000 42 -14.6933 2.00000 43 -14.1103 2.00000 44 -14.0915 2.00000 45 -13.9219 2.00000 46 -13.8532 2.00000 47 -13.4052 2.00000 48 -13.3083 2.00000 49 -13.1309 2.00000 50 -13.1102 2.00000 51 -12.8470 2.00000 52 -12.8204 2.00000 53 -12.6209 2.00000 54 -12.5597 2.00000 55 -12.0107 2.00000 56 -11.9890 2.00000 57 -11.6523 2.00000 58 -11.5626 2.00000 59 -11.5616 2.00000 60 -11.3260 2.00000 61 -11.2612 2.00000 62 -11.2385 2.00000 63 -11.0673 2.00000 64 -10.9789 2.00000 65 -10.8917 2.00000 66 -10.8845 2.00000 67 -10.8096 2.00000 68 -10.6856 2.00000 69 -10.5737 2.00000 70 -10.5345 2.00000 71 -10.3294 2.00000 72 -10.2964 2.00000 73 -10.1635 2.00000 74 -10.1342 2.00000 75 -10.1090 2.00000 76 -10.0852 2.00000 77 -10.0662 2.00000 78 -10.0112 2.00000 79 -9.7676 2.00000 80 -9.7408 2.00000 81 -9.7152 2.00000 82 -9.6534 2.00000 83 -9.5940 2.00000 84 -9.5022 2.00000 85 -9.1850 2.00000 86 -8.9623 2.00000 87 -8.8687 2.00000 88 -8.7442 2.00000 89 -8.6246 2.00000 90 -8.5875 2.00000 91 -8.4022 2.00000 92 -8.3898 2.00000 93 -8.3492 2.00000 94 -8.3355 2.00000 95 -8.2668 2.00000 96 -8.2595 2.00000 97 -8.1998 2.00000 98 -8.1519 2.00000 99 -8.1074 2.00000 100 -8.0730 2.00000 101 -8.0642 2.00000 102 -8.0296 2.00000 103 -8.0099 2.00000 104 -7.9200 2.00000 105 -7.9019 2.00000 106 -7.8419 2.00000 107 -7.8079 2.00000 108 -7.7389 2.00000 109 -7.6957 2.00000 110 -7.6346 2.00000 111 -7.5994 2.00000 112 -7.5957 2.00000 113 -7.5434 2.00000 114 -7.5424 2.00000 115 -7.2057 2.00000 116 -7.1258 2.00000 117 -6.9149 2.00000 118 -6.9085 2.00000 119 -6.8457 2.00000 120 -6.7849 2.00000 121 -6.7696 2.00000 122 -6.7465 2.00000 123 -6.5119 2.00000 124 -6.5096 2.00000 125 -6.4363 2.00000 126 -6.4069 2.00000 127 -6.3621 2.00000 128 -6.2649 2.00000 129 -6.2465 2.00000 130 -6.2377 2.00000 131 -6.1589 2.00000 132 -6.1368 2.00000 133 -5.5085 2.00000 134 -5.4770 2.00000 135 -5.3657 2.00000 136 -5.2992 2.00000 137 -5.1000 2.00000 138 -5.0640 2.00000 139 -4.9217 2.00000 140 -4.8658 2.00000 141 -4.6118 2.00000 142 -4.5991 2.00000 143 -4.4766 2.00000 144 -4.4174 2.00000 145 -4.3906 2.00000 146 -4.3576 2.00000 147 -4.0707 2.00000 148 -4.0644 2.00000 149 -3.9315 2.00000 150 -3.9062 2.00000 151 -3.8512 2.00000 152 -3.8454 2.00000 153 -3.5749 2.00000 154 -3.5216 2.00000 155 -2.5550 2.00000 156 -2.5336 2.00000 157 -2.3525 2.00000 158 -2.3011 2.00000 159 -2.1083 2.00000 160 -2.1007 2.00000 161 -1.0504 0.00000 162 -0.3102 0.00000 163 0.4150 0.00000 164 0.6332 0.00000 165 0.7710 0.00000 166 1.3259 0.00000 167 1.4708 0.00000 168 1.7182 0.00000 169 1.8922 0.00000 170 1.9946 0.00000 171 2.1889 0.00000 172 2.3547 0.00000 173 2.4610 0.00000 174 2.5283 0.00000 175 2.5735 0.00000 176 2.7019 0.00000 177 2.8562 0.00000 178 2.9352 0.00000 179 3.0047 0.00000 180 3.0816 0.00000 181 3.1021 0.00000 182 3.1641 0.00000 183 3.3363 0.00000 184 3.3501 0.00000 185 3.4380 0.00000 186 3.4728 0.00000 187 3.5310 0.00000 188 3.5473 0.00000 189 3.7678 0.00000 190 3.9013 0.00000 191 3.9602 0.00000 192 4.0141 0.00000 193 4.2547 0.00000 194 4.2618 0.00000 195 4.3454 0.00000 196 4.3925 0.00000 197 4.3960 0.00000 198 4.4707 0.00000 199 4.6392 0.00000 200 4.6443 0.00000 201 4.7404 0.00000 202 4.7850 0.00000 203 4.8807 0.00000 204 5.0062 0.00000 205 5.0381 0.00000 206 5.1187 0.00000 207 5.1319 0.00000 208 5.2471 0.00000 209 5.2628 0.00000 210 5.3346 0.00000 211 5.3845 0.00000 212 5.4046 0.00000 213 5.5606 0.00000 214 5.5820 0.00000 215 5.6694 0.00000 216 5.6881 0.00000 217 5.7593 0.00000 218 5.7661 0.00000 219 5.8182 0.00000 220 5.8220 0.00000 221 5.8647 0.00000 222 5.8801 0.00000 223 5.9865 0.00000 224 6.0340 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5849 2.00000 2 -28.5849 2.00000 3 -26.2815 2.00000 4 -26.2815 2.00000 5 -25.7149 2.00000 6 -25.7149 2.00000 7 -25.6011 2.00000 8 -25.6011 2.00000 9 -25.2879 2.00000 10 -25.2879 2.00000 11 -25.1549 2.00000 12 -25.1549 2.00000 13 -24.6746 2.00000 14 -24.6746 2.00000 15 -24.6157 2.00000 16 -24.6157 2.00000 17 -24.4383 2.00000 18 -24.4383 2.00000 19 -24.3921 2.00000 20 -24.3921 2.00000 21 -24.1441 2.00000 22 -24.1441 2.00000 23 -23.3475 2.00000 24 -23.3475 2.00000 25 -23.2561 2.00000 26 -23.2561 2.00000 27 -22.2084 2.00000 28 -22.2084 2.00000 29 -21.9027 2.00000 30 -21.9027 2.00000 31 -21.7185 2.00000 32 -21.7185 2.00000 33 -21.3322 2.00000 34 -21.3322 2.00000 35 -20.4998 2.00000 36 -20.4998 2.00000 37 -20.4467 2.00000 38 -20.4467 2.00000 39 -20.2035 2.00000 40 -20.2035 2.00000 41 -14.7566 2.00000 42 -14.7566 2.00000 43 -14.0948 2.00000 44 -14.0948 2.00000 45 -13.6949 2.00000 46 -13.6949 2.00000 47 -13.5189 2.00000 48 -13.5189 2.00000 49 -12.9567 2.00000 50 -12.9567 2.00000 51 -12.8400 2.00000 52 -12.8400 2.00000 53 -12.7004 2.00000 54 -12.7004 2.00000 55 -11.9516 2.00000 56 -11.9516 2.00000 57 -11.7294 2.00000 58 -11.7294 2.00000 59 -11.5391 2.00000 60 -11.5391 2.00000 61 -11.2598 2.00000 62 -11.2598 2.00000 63 -11.0317 2.00000 64 -11.0317 2.00000 65 -10.8695 2.00000 66 -10.8695 2.00000 67 -10.7981 2.00000 68 -10.7981 2.00000 69 -10.5773 2.00000 70 -10.5773 2.00000 71 -10.3759 2.00000 72 -10.3759 2.00000 73 -10.1527 2.00000 74 -10.1527 2.00000 75 -10.1041 2.00000 76 -10.1041 2.00000 77 -9.8793 2.00000 78 -9.8793 2.00000 79 -9.8054 2.00000 80 -9.8054 2.00000 81 -9.6883 2.00000 82 -9.6883 2.00000 83 -9.6193 2.00000 84 -9.6193 2.00000 85 -9.0517 2.00000 86 -9.0517 2.00000 87 -8.7402 2.00000 88 -8.7402 2.00000 89 -8.5506 2.00000 90 -8.5506 2.00000 91 -8.4899 2.00000 92 -8.4899 2.00000 93 -8.3429 2.00000 94 -8.3429 2.00000 95 -8.2547 2.00000 96 -8.2547 2.00000 97 -8.1835 2.00000 98 -8.1835 2.00000 99 -8.0595 2.00000 100 -8.0595 2.00000 101 -8.0303 2.00000 102 -8.0303 2.00000 103 -7.8998 2.00000 104 -7.8998 2.00000 105 -7.8278 2.00000 106 -7.8278 2.00000 107 -7.7823 2.00000 108 -7.7823 2.00000 109 -7.6975 2.00000 110 -7.6975 2.00000 111 -7.5749 2.00000 112 -7.5749 2.00000 113 -7.5361 2.00000 114 -7.5361 2.00000 115 -7.1905 2.00000 116 -7.1905 2.00000 117 -6.9355 2.00000 118 -6.9355 2.00000 119 -6.8393 2.00000 120 -6.8393 2.00000 121 -6.7527 2.00000 122 -6.7527 2.00000 123 -6.5194 2.00000 124 -6.5194 2.00000 125 -6.3832 2.00000 126 -6.3832 2.00000 127 -6.2841 2.00000 128 -6.2841 2.00000 129 -6.2546 2.00000 130 -6.2546 2.00000 131 -6.0831 2.00000 132 -6.0831 2.00000 133 -5.4326 2.00000 134 -5.4326 2.00000 135 -5.3408 2.00000 136 -5.3408 2.00000 137 -5.1129 2.00000 138 -5.1129 2.00000 139 -4.8816 2.00000 140 -4.8816 2.00000 141 -4.5857 2.00000 142 -4.5857 2.00000 143 -4.4316 2.00000 144 -4.4316 2.00000 145 -4.3894 2.00000 146 -4.3894 2.00000 147 -4.0599 2.00000 148 -4.0599 2.00000 149 -3.9132 2.00000 150 -3.9132 2.00000 151 -3.8670 2.00000 152 -3.8670 2.00000 153 -3.5528 2.00000 154 -3.5528 2.00000 155 -2.5491 2.00000 156 -2.5491 2.00000 157 -2.3286 2.00000 158 -2.3286 2.00000 159 -2.1029 2.00000 160 -2.1029 2.00000 161 -0.9688 0.00000 162 -0.9688 0.00000 163 0.4712 0.00000 164 0.4712 0.00000 165 1.3221 0.00000 166 1.3221 0.00000 167 1.6154 0.00000 168 1.6154 0.00000 169 2.0069 0.00000 170 2.0069 0.00000 171 2.2422 0.00000 172 2.2422 0.00000 173 2.5496 0.00000 174 2.5496 0.00000 175 2.6615 0.00000 176 2.6615 0.00000 177 2.8894 0.00000 178 2.8894 0.00000 179 2.9660 0.00000 180 2.9660 0.00000 181 3.0929 0.00000 182 3.0929 0.00000 183 3.2099 0.00000 184 3.2099 0.00000 185 3.4750 0.00000 186 3.4750 0.00000 187 3.5627 0.00000 188 3.5627 0.00000 189 3.7284 0.00000 190 3.7284 0.00000 191 3.8905 0.00000 192 3.8905 0.00000 193 4.2852 0.00000 194 4.2852 0.00000 195 4.3778 0.00000 196 4.3778 0.00000 197 4.4634 0.00000 198 4.4634 0.00000 199 4.6054 0.00000 200 4.6054 0.00000 201 4.8396 0.00000 202 4.8396 0.00000 203 4.9073 0.00000 204 4.9073 0.00000 205 5.0035 0.00000 206 5.0035 0.00000 207 5.2238 0.00000 208 5.2238 0.00000 209 5.3058 0.00000 210 5.3058 0.00000 211 5.4471 0.00000 212 5.4471 0.00000 213 5.5011 0.00000 214 5.5011 0.00000 215 5.6020 0.00000 216 5.6020 0.00000 217 5.7592 0.00000 218 5.7592 0.00000 219 5.9083 0.00000 220 5.9083 0.00000 221 5.9606 0.00000 222 5.9606 0.00000 223 6.0547 0.00000 224 6.0547 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5829 2.00000 2 -28.5827 2.00000 3 -26.2817 2.00000 4 -26.2798 2.00000 5 -25.7090 2.00000 6 -25.6972 2.00000 7 -25.6264 2.00000 8 -25.6142 2.00000 9 -25.2754 2.00000 10 -25.2713 2.00000 11 -25.1862 2.00000 12 -25.1625 2.00000 13 -24.7405 2.00000 14 -24.7268 2.00000 15 -24.6160 2.00000 16 -24.6137 2.00000 17 -24.5032 2.00000 18 -24.4867 2.00000 19 -24.2689 2.00000 20 -24.2615 2.00000 21 -24.1375 2.00000 22 -24.1333 2.00000 23 -23.3546 2.00000 24 -23.3430 2.00000 25 -23.2562 2.00000 26 -23.2550 2.00000 27 -22.2053 2.00000 28 -22.2039 2.00000 29 -21.9545 2.00000 30 -21.9399 2.00000 31 -21.6979 2.00000 32 -21.6610 2.00000 33 -21.3496 2.00000 34 -21.2944 2.00000 35 -20.5255 2.00000 36 -20.4919 2.00000 37 -20.4539 2.00000 38 -20.4482 2.00000 39 -20.2190 2.00000 40 -20.1800 2.00000 41 -14.8095 2.00000 42 -14.7892 2.00000 43 -14.1002 2.00000 44 -14.0914 2.00000 45 -13.8101 2.00000 46 -13.7852 2.00000 47 -13.4582 2.00000 48 -13.4531 2.00000 49 -13.1362 2.00000 50 -13.1017 2.00000 51 -12.8531 2.00000 52 -12.8398 2.00000 53 -12.6059 2.00000 54 -12.5807 2.00000 55 -11.9161 2.00000 56 -11.8254 2.00000 57 -11.7351 2.00000 58 -11.7094 2.00000 59 -11.5144 2.00000 60 -11.3452 2.00000 61 -11.3006 2.00000 62 -11.1737 2.00000 63 -11.0490 2.00000 64 -10.9955 2.00000 65 -10.9198 2.00000 66 -10.8705 2.00000 67 -10.8283 2.00000 68 -10.7120 2.00000 69 -10.6274 2.00000 70 -10.4353 2.00000 71 -10.3354 2.00000 72 -10.2423 2.00000 73 -10.1533 2.00000 74 -10.1526 2.00000 75 -10.1010 2.00000 76 -10.0744 2.00000 77 -10.0516 2.00000 78 -10.0120 2.00000 79 -9.7550 2.00000 80 -9.7534 2.00000 81 -9.6942 2.00000 82 -9.6779 2.00000 83 -9.5874 2.00000 84 -9.5705 2.00000 85 -9.1392 2.00000 86 -9.0885 2.00000 87 -8.7892 2.00000 88 -8.7858 2.00000 89 -8.6673 2.00000 90 -8.6011 2.00000 91 -8.4004 2.00000 92 -8.3730 2.00000 93 -8.3421 2.00000 94 -8.3160 2.00000 95 -8.2746 2.00000 96 -8.2368 2.00000 97 -8.2113 2.00000 98 -8.1827 2.00000 99 -8.1466 2.00000 100 -8.1191 2.00000 101 -8.0405 2.00000 102 -8.0253 2.00000 103 -7.9233 2.00000 104 -7.9021 2.00000 105 -7.8307 2.00000 106 -7.8219 2.00000 107 -7.7499 2.00000 108 -7.7160 2.00000 109 -7.7045 2.00000 110 -7.6515 2.00000 111 -7.6289 2.00000 112 -7.5800 2.00000 113 -7.5517 2.00000 114 -7.5045 2.00000 115 -7.2863 2.00000 116 -7.1215 2.00000 117 -7.0499 2.00000 118 -6.8863 2.00000 119 -6.8329 2.00000 120 -6.7849 2.00000 121 -6.7714 2.00000 122 -6.7193 2.00000 123 -6.5500 2.00000 124 -6.4531 2.00000 125 -6.4475 2.00000 126 -6.3800 2.00000 127 -6.3786 2.00000 128 -6.2913 2.00000 129 -6.2437 2.00000 130 -6.2412 2.00000 131 -6.1456 2.00000 132 -6.1404 2.00000 133 -5.5344 2.00000 134 -5.4420 2.00000 135 -5.3539 2.00000 136 -5.2879 2.00000 137 -5.0888 2.00000 138 -5.0712 2.00000 139 -4.9362 2.00000 140 -4.8813 2.00000 141 -4.6198 2.00000 142 -4.5467 2.00000 143 -4.5096 2.00000 144 -4.4459 2.00000 145 -4.3674 2.00000 146 -4.3629 2.00000 147 -4.0619 2.00000 148 -4.0545 2.00000 149 -3.9525 2.00000 150 -3.8933 2.00000 151 -3.8595 2.00000 152 -3.8558 2.00000 153 -3.5625 2.00000 154 -3.5218 2.00000 155 -2.5590 2.00000 156 -2.5343 2.00000 157 -2.3690 2.00000 158 -2.2819 2.00000 159 -2.1172 2.00000 160 -2.0876 2.00000 161 -0.7077 0.00000 162 -0.6775 0.00000 163 0.3314 0.00000 164 0.3894 0.00000 165 1.0668 0.00000 166 1.0949 0.00000 167 1.5955 0.00000 168 1.7687 0.00000 169 2.0570 0.00000 170 2.1082 0.00000 171 2.2491 0.00000 172 2.3983 0.00000 173 2.4321 0.00000 174 2.5359 0.00000 175 2.7308 0.00000 176 2.7457 0.00000 177 2.8170 0.00000 178 2.9205 0.00000 179 3.0511 0.00000 180 3.0977 0.00000 181 3.1225 0.00000 182 3.1487 0.00000 183 3.2742 0.00000 184 3.3429 0.00000 185 3.3804 0.00000 186 3.4873 0.00000 187 3.5193 0.00000 188 3.5823 0.00000 189 3.6521 0.00000 190 3.7177 0.00000 191 3.9614 0.00000 192 3.9928 0.00000 193 4.1566 0.00000 194 4.1639 0.00000 195 4.2981 0.00000 196 4.4101 0.00000 197 4.5400 0.00000 198 4.5482 0.00000 199 4.6600 0.00000 200 4.6869 0.00000 201 4.7895 0.00000 202 4.8152 0.00000 203 4.8738 0.00000 204 4.9211 0.00000 205 4.9290 0.00000 206 5.0042 0.00000 207 5.1174 0.00000 208 5.1652 0.00000 209 5.1701 0.00000 210 5.3338 0.00000 211 5.4365 0.00000 212 5.4644 0.00000 213 5.5464 0.00000 214 5.5725 0.00000 215 5.5982 0.00000 216 5.6263 0.00000 217 5.6418 0.00000 218 5.7230 0.00000 219 5.7745 0.00000 220 5.8218 0.00000 221 5.8526 0.00000 222 5.9057 0.00000 223 5.9116 0.00000 224 5.9525 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.687 30.981 -0.003 0.011 -0.008 -0.005 0.023 -0.016 -0.001 -0.003 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.011 -0.000 6.906 0.001 -0.001 10.344 0.002 -0.002 -0.008 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.005 10.343 -0.001 -0.001 14.567 -0.001 -0.002 0.006 0.023 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.004 -0.016 -0.001 0.002 10.342 -0.002 0.003 14.565 -0.001 -0.001 -0.005 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.006 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.041 0.008 -0.038 0.023 -0.002 0.005 -0.004 0.006 0.016 -0.010 -0.018 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.000 -0.002 -0.004 -0.001 -0.003 -0.014 -0.038 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.002 0.014 -0.006 0.023 -0.002 0.003 -0.010 0.114 -0.001 0.001 -0.012 -0.009 -0.002 0.007 -0.016 0.006 -0.002 0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.002 0.007 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.014 -0.016 0.000 -0.002 0.002 0.012 0.004 -0.005 0.043 -0.011 0.017 -0.001 -0.014 -0.006 0.006 0.001 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288736 Edisp (eV): -5.37396 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80211.78697 80678.24196-87214.12117 -361.71123 352.30518 350.19729 Hartree 84981.23321 85331.02356-79404.35816 -204.60797 165.65428 212.26392 E(xc) -1470.90934 -1470.19368 -1473.65943 -0.77594 0.99190 0.95177 Local ************************162253.24672 539.93707 -478.20794 -536.09333 n-local -843.05879 -834.50417 -857.86249 -2.11605 0.02092 0.86564 augment 207.55624 208.22750 219.93812 1.68758 -2.62638 -1.58465 Kinetic 6076.72996 6072.18670 6267.32383 27.46451 -38.05492 -27.05882 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84083 -6.71418 -5.96989 0.14093 -0.08251 -0.02606 ------------------------------------------------------------------------------------- Total 3.60958 0.85732 -2.72382 0.01889 0.00052 -0.48425 in kB 3.11580 0.74004 -2.35121 0.01631 0.00045 -0.41801 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.433E+01 0.370E-01 0.147E+03 -.346E+01 0.263E+00 -.149E+03 -.825E+00 -.330E+00 0.129E+01 -.504E-04 -.980E-05 -.103E-02 0.433E+01 0.370E-01 0.147E+03 -.346E+01 0.263E+00 -.149E+03 -.825E+00 -.330E+00 0.129E+01 -.504E-04 -.980E-05 -.103E-02 -.265E+01 0.113E+01 -.285E+03 0.248E+01 -.175E+01 0.284E+03 0.181E+00 0.600E+00 0.107E+01 -.752E-04 -.264E-06 -.857E-03 -.265E+01 0.113E+01 -.285E+03 0.248E+01 -.175E+01 0.284E+03 0.181E+00 0.600E+00 0.107E+01 -.752E-04 -.264E-06 -.857E-03 -.425E+01 -.281E+01 -.293E+03 0.343E+01 0.458E+01 0.288E+03 0.881E+00 -.172E+01 0.588E+01 0.110E-03 0.190E-04 -.184E-03 0.229E+01 0.539E+01 0.997E+03 -.334E+01 -.818E+01 -.100E+04 0.965E+00 0.262E+01 0.540E+01 0.634E-04 -.696E-04 -.290E-02 -.425E+01 -.281E+01 -.293E+03 0.343E+01 0.458E+01 0.288E+03 0.881E+00 -.172E+01 0.588E+01 0.110E-03 0.190E-04 -.184E-03 0.229E+01 0.539E+01 0.997E+03 -.334E+01 -.818E+01 -.100E+04 0.965E+00 0.262E+01 0.540E+01 0.634E-04 -.696E-04 -.290E-02 -.188E+03 0.115E+03 -.200E+03 0.224E+03 -.137E+03 0.191E+03 -.359E+02 0.221E+02 0.866E+01 -.598E-05 0.502E-04 -.135E-03 0.209E+03 -.135E+03 0.117E+04 -.242E+03 0.160E+03 -.119E+04 0.334E+02 -.245E+02 0.220E+02 -.204E-03 0.722E-04 -.283E-02 -.188E+03 0.115E+03 -.200E+03 0.224E+03 -.137E+03 0.191E+03 -.359E+02 0.221E+02 0.866E+01 -.598E-05 0.502E-04 -.135E-03 0.209E+03 -.135E+03 0.117E+04 -.242E+03 0.160E+03 -.119E+04 0.334E+02 -.245E+02 0.220E+02 -.204E-03 0.722E-04 -.283E-02 -.373E+01 -.839E+02 -.874E+03 0.447E+01 0.942E+02 0.904E+03 -.789E+00 -.103E+02 -.305E+02 0.976E-04 0.490E-04 -.926E-03 -.235E+02 0.238E+03 0.125E+04 0.281E+02 -.281E+03 -.128E+04 -.460E+01 0.428E+02 0.309E+02 -.523E-04 -.251E-03 -.272E-02 -.373E+01 -.839E+02 -.874E+03 0.447E+01 0.942E+02 0.904E+03 -.789E+00 -.103E+02 -.305E+02 0.976E-04 0.490E-04 -.926E-03 -.235E+02 0.238E+03 0.125E+04 0.281E+02 -.281E+03 -.128E+04 -.460E+01 0.428E+02 0.309E+02 -.523E-04 -.251E-03 -.272E-02 -.664E+01 -.209E+03 0.195E+02 0.775E+01 0.250E+03 -.490E+02 -.114E+01 -.418E+02 0.295E+02 0.124E-03 0.802E-04 -.291E-03 0.670E+02 0.979E+02 0.470E+03 -.733E+02 -.111E+03 -.440E+03 0.628E+01 0.134E+02 -.301E+02 0.712E-04 -.127E-03 -.320E-02 -.664E+01 -.209E+03 0.195E+02 0.775E+01 0.250E+03 -.490E+02 -.114E+01 -.418E+02 0.295E+02 0.124E-03 0.802E-04 -.291E-03 0.670E+02 0.979E+02 0.470E+03 -.733E+02 -.111E+03 -.440E+03 0.628E+01 0.134E+02 -.301E+02 0.712E-04 -.127E-03 -.320E-02 0.175E+03 0.139E+03 -.211E+03 -.209E+03 -.165E+03 0.201E+03 0.346E+02 0.260E+02 0.103E+02 0.560E-04 -.106E-03 -.110E-03 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.340E+02 -.208E+02 0.705E+01 0.174E-03 0.802E-04 -.333E-02 0.175E+03 0.139E+03 -.211E+03 -.209E+03 -.165E+03 0.201E+03 0.346E+02 0.260E+02 0.103E+02 0.560E-04 -.106E-03 -.110E-03 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.340E+02 -.208E+02 0.705E+01 0.174E-03 0.802E-04 -.333E-02 -.749E+01 -.167E+02 0.197E+03 -.655E+01 0.951E+01 -.232E+03 0.140E+02 0.722E+01 0.350E+02 -.652E-04 0.110E-03 -.175E-02 0.234E+02 0.217E+02 0.613E+03 -.151E+02 -.319E+02 -.584E+03 -.839E+01 0.103E+02 -.284E+02 -.119E-03 0.128E-03 -.324E-02 -.749E+01 -.167E+02 0.197E+03 -.655E+01 0.951E+01 -.232E+03 0.140E+02 0.722E+01 0.350E+02 -.652E-04 0.110E-03 -.175E-02 0.234E+02 0.217E+02 0.613E+03 -.151E+02 -.319E+02 -.584E+03 -.839E+01 0.103E+02 -.284E+02 -.119E-03 0.128E-03 -.324E-02 -.318E+02 0.461E+02 0.100E+03 0.650E+02 -.616E+02 -.793E+02 -.333E+02 0.154E+02 -.210E+02 -.878E-04 0.192E-03 -.179E-02 0.483E+02 -.544E+02 0.763E+03 -.734E+02 0.635E+02 -.754E+03 0.251E+02 -.914E+01 -.853E+01 0.482E-04 0.758E-05 -.350E-02 -.318E+02 0.461E+02 0.100E+03 0.650E+02 -.616E+02 -.793E+02 -.333E+02 0.154E+02 -.210E+02 -.878E-04 0.192E-03 -.179E-02 0.483E+02 -.544E+02 0.763E+03 -.734E+02 0.635E+02 -.754E+03 0.251E+02 -.914E+01 -.853E+01 0.482E-04 0.758E-05 -.350E-02 0.530E+02 -.301E+02 0.178E+03 -.749E+02 0.411E+02 -.150E+03 0.219E+02 -.110E+02 -.288E+02 -.124E-03 -.320E-03 -.267E-02 -.530E+02 -.135E+02 0.507E+03 0.387E+02 0.851E+00 -.481E+03 0.143E+02 0.126E+02 -.267E+02 -.214E-03 0.136E-04 -.331E-02 0.530E+02 -.301E+02 0.178E+03 -.749E+02 0.411E+02 -.150E+03 0.219E+02 -.110E+02 -.288E+02 -.124E-03 -.320E-03 -.267E-02 -.530E+02 -.135E+02 0.507E+03 0.387E+02 0.851E+00 -.481E+03 0.143E+02 0.126E+02 -.267E+02 -.214E-03 0.136E-04 -.331E-02 -.143E+01 -.398E+01 -.781E+03 -.158E+02 0.618E+01 0.810E+03 0.172E+02 -.216E+01 -.282E+02 0.117E-03 0.624E-04 -.144E-02 0.400E+02 -.150E+01 -.109E+04 -.596E+02 0.174E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 0.261E-03 -.293E-03 -.360E-02 -.143E+01 -.398E+01 -.781E+03 -.158E+02 0.618E+01 0.810E+03 0.172E+02 -.216E+01 -.282E+02 0.117E-03 0.624E-04 -.144E-02 0.400E+02 -.150E+01 -.109E+04 -.596E+02 0.174E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 0.261E-03 -.293E-03 -.360E-02 0.903E+00 -.148E+01 -.766E+03 0.159E+02 0.443E+01 0.793E+03 -.168E+02 -.294E+01 -.268E+02 -.594E-04 -.602E-04 -.130E-02 -.349E+02 0.111E+02 -.109E+04 0.564E+02 0.705E+01 0.112E+04 -.216E+02 -.181E+02 -.264E+02 -.309E-03 0.578E-04 -.323E-02 0.903E+00 -.148E+01 -.766E+03 0.159E+02 0.443E+01 0.793E+03 -.168E+02 -.294E+01 -.268E+02 -.594E-04 -.602E-04 -.130E-02 -.349E+02 0.111E+02 -.109E+04 0.564E+02 0.705E+01 0.112E+04 -.216E+02 -.181E+02 -.264E+02 -.309E-03 0.578E-04 -.323E-02 -.480E+02 -.129E+02 -.112E+04 0.838E+02 0.619E+01 0.110E+04 -.358E+02 0.668E+01 0.216E+02 -.859E-03 0.111E-03 -.520E-02 0.519E+01 -.753E+01 -.404E+03 -.378E+01 0.220E+02 0.429E+03 -.138E+01 -.145E+02 -.256E+02 -.638E-04 0.482E-04 -.302E-03 -.480E+02 -.129E+02 -.112E+04 0.838E+02 0.619E+01 0.110E+04 -.358E+02 0.668E+01 0.216E+02 -.859E-03 0.111E-03 -.520E-02 0.519E+01 -.753E+01 -.404E+03 -.378E+01 0.220E+02 0.429E+03 -.138E+01 -.145E+02 -.256E+02 -.638E-04 0.482E-04 -.302E-03 0.105E+02 -.549E+02 -.231E+02 -.125E+02 0.614E+02 0.280E+02 0.194E+01 -.649E+01 -.488E+01 -.555E-05 0.783E-05 -.219E-03 0.163E+01 0.124E+02 0.173E+03 0.217E+00 -.154E+02 -.177E+03 -.183E+01 0.293E+01 0.422E+01 0.119E-04 -.238E-04 -.579E-03 0.105E+02 -.549E+02 -.231E+02 -.125E+02 0.614E+02 0.280E+02 0.194E+01 -.649E+01 -.488E+01 -.555E-05 0.783E-05 -.219E-03 0.163E+01 0.124E+02 0.173E+03 0.217E+00 -.154E+02 -.177E+03 -.183E+01 0.293E+01 0.422E+01 0.119E-04 -.238E-04 -.579E-03 -.490E+02 0.274E+02 -.573E+01 0.552E+02 -.316E+02 0.922E+01 -.614E+01 0.425E+01 -.345E+01 0.125E-04 0.133E-04 -.246E-03 0.417E+02 -.243E+02 0.150E+03 -.471E+02 0.292E+02 -.154E+03 0.535E+01 -.493E+01 0.320E+01 -.292E-04 0.342E-04 -.561E-03 -.490E+02 0.274E+02 -.573E+01 0.552E+02 -.316E+02 0.922E+01 -.614E+01 0.425E+01 -.345E+01 0.125E-04 0.133E-04 -.246E-03 0.417E+02 -.243E+02 0.150E+03 -.471E+02 0.292E+02 -.154E+03 0.535E+01 -.493E+01 0.320E+01 -.292E-04 0.342E-04 -.561E-03 0.566E+02 0.437E+02 0.713E+02 -.623E+02 -.478E+02 -.753E+02 0.580E+01 0.413E+01 0.407E+01 0.227E-05 0.465E-05 -.438E-03 -.360E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.381E+01 -.652E+00 0.509E-04 0.236E-04 -.573E-03 0.566E+02 0.437E+02 0.713E+02 -.623E+02 -.478E+02 -.753E+02 0.580E+01 0.413E+01 0.407E+01 0.227E-05 0.465E-05 -.438E-03 -.360E+02 -.231E+02 0.113E+03 0.423E+02 0.269E+02 -.112E+03 -.623E+01 -.381E+01 -.652E+00 0.509E-04 0.236E-04 -.573E-03 0.237E+02 -.612E+02 0.155E+02 -.263E+02 0.688E+02 -.153E+02 0.258E+01 -.766E+01 -.174E+00 -.320E-05 -.287E-04 -.312E-03 -.116E+02 0.255E+02 0.191E+03 0.125E+02 -.313E+02 -.195E+03 -.880E+00 0.578E+01 0.450E+01 0.589E-05 -.308E-04 -.593E-03 0.237E+02 -.612E+02 0.155E+02 -.263E+02 0.688E+02 -.153E+02 0.258E+01 -.766E+01 -.174E+00 -.320E-05 -.287E-04 -.312E-03 -.116E+02 0.255E+02 0.191E+03 0.125E+02 -.313E+02 -.195E+03 -.880E+00 0.578E+01 0.450E+01 0.589E-05 -.308E-04 -.593E-03 -.703E+02 -.144E+02 0.684E+02 0.778E+02 0.151E+02 -.709E+02 -.752E+01 -.707E+00 0.252E+01 -.261E-04 -.324E-04 -.478E-03 0.626E-01 -.350E+01 0.159E+03 -.323E+01 0.406E+01 -.163E+03 0.321E+01 -.542E+00 0.457E+01 -.119E-04 -.547E-05 -.579E-03 -.703E+02 -.144E+02 0.684E+02 0.778E+02 0.151E+02 -.709E+02 -.752E+01 -.707E+00 0.252E+01 -.261E-04 -.324E-04 -.478E-03 0.626E-01 -.350E+01 0.159E+03 -.323E+01 0.406E+01 -.163E+03 0.321E+01 -.542E+00 0.457E+01 -.119E-04 -.547E-05 -.579E-03 0.275E+02 0.260E+02 0.801E+02 -.296E+02 -.298E+02 -.837E+02 0.203E+01 0.378E+01 0.362E+01 0.104E-05 -.327E-04 -.528E-03 -.605E+02 -.329E+02 0.114E+03 0.674E+02 0.366E+02 -.115E+03 -.691E+01 -.370E+01 0.169E+01 0.701E-06 0.250E-04 -.564E-03 0.275E+02 0.260E+02 0.801E+02 -.296E+02 -.298E+02 -.837E+02 0.203E+01 0.378E+01 0.362E+01 0.104E-05 -.327E-04 -.528E-03 -.605E+02 -.329E+02 0.114E+03 0.674E+02 0.366E+02 -.115E+03 -.691E+01 -.370E+01 0.169E+01 0.701E-06 0.250E-04 -.564E-03 0.239E+01 -.198E+02 -.455E+02 -.352E+01 0.241E+02 0.399E+02 0.116E+01 -.422E+01 0.556E+01 -.164E-04 0.318E-04 -.131E-03 0.195E+02 0.608E+02 -.144E+03 -.201E+02 -.678E+02 0.141E+03 0.548E+00 0.705E+01 0.281E+01 0.284E-04 -.491E-04 -.484E-03 0.239E+01 -.198E+02 -.455E+02 -.352E+01 0.241E+02 0.399E+02 0.116E+01 -.422E+01 0.556E+01 -.164E-04 0.318E-04 -.131E-03 0.195E+02 0.608E+02 -.144E+03 -.201E+02 -.678E+02 0.141E+03 0.548E+00 0.705E+01 0.281E+01 0.284E-04 -.491E-04 -.484E-03 -.490E+02 0.151E+02 -.106E+03 0.552E+02 -.192E+02 0.105E+03 -.618E+01 0.410E+01 0.151E+01 0.490E-04 -.187E-04 -.209E-03 -.479E+02 -.201E+02 -.148E+03 0.541E+02 0.225E+02 0.145E+03 -.619E+01 -.243E+01 0.320E+01 0.452E-04 -.223E-04 -.468E-03 -.490E+02 0.151E+02 -.106E+03 0.552E+02 -.192E+02 0.105E+03 -.618E+01 0.410E+01 0.151E+01 0.490E-04 -.187E-04 -.209E-03 -.479E+02 -.201E+02 -.148E+03 0.541E+02 0.225E+02 0.145E+03 -.619E+01 -.243E+01 0.320E+01 0.452E-04 -.223E-04 -.468E-03 0.475E+02 0.154E+02 -.105E+03 -.536E+02 -.195E+02 0.104E+03 0.606E+01 0.409E+01 0.141E+01 0.196E-04 0.564E-05 -.176E-03 0.511E+02 -.177E+02 -.148E+03 -.575E+02 0.199E+02 0.145E+03 0.642E+01 -.230E+01 0.326E+01 -.291E-04 0.356E-04 -.445E-03 0.475E+02 0.154E+02 -.105E+03 -.536E+02 -.195E+02 0.104E+03 0.606E+01 0.409E+01 0.141E+01 0.196E-04 0.564E-05 -.176E-03 0.511E+02 -.177E+02 -.148E+03 -.575E+02 0.199E+02 0.145E+03 0.642E+01 -.230E+01 0.326E+01 -.291E-04 0.356E-04 -.445E-03 -.353E+01 -.144E+02 -.427E+02 0.470E+01 0.183E+02 0.373E+02 -.120E+01 -.383E+01 0.544E+01 -.806E-05 -.453E-04 -.780E-04 -.134E+02 0.672E+02 -.157E+03 0.136E+02 -.748E+02 0.155E+03 -.139E+00 0.755E+01 0.194E+01 -.216E-04 0.431E-04 -.516E-03 -.353E+01 -.144E+02 -.427E+02 0.470E+01 0.183E+02 0.373E+02 -.120E+01 -.383E+01 0.544E+01 -.806E-05 -.453E-04 -.780E-04 -.134E+02 0.672E+02 -.157E+03 0.136E+02 -.748E+02 0.155E+03 -.139E+00 0.755E+01 0.194E+01 -.216E-04 0.431E-04 -.516E-03 0.407E+02 -.695E+02 -.191E+03 -.450E+02 0.766E+02 0.191E+03 0.433E+01 -.713E+01 0.123E+00 -.594E-04 -.149E-04 -.860E-03 0.394E+02 0.107E+02 -.259E+01 -.461E+02 -.123E+02 -.164E+01 0.666E+01 0.153E+01 0.420E+01 -.746E-05 0.178E-04 -.553E-04 0.407E+02 -.695E+02 -.191E+03 -.450E+02 0.766E+02 0.191E+03 0.433E+01 -.713E+01 0.123E+00 -.594E-04 -.149E-04 -.860E-03 0.394E+02 0.107E+02 -.259E+01 -.461E+02 -.123E+02 -.164E+01 0.666E+01 0.153E+01 0.420E+01 -.746E-05 0.178E-04 -.553E-04 0.292E+02 0.459E+02 -.247E+03 -.321E+02 -.509E+02 0.253E+03 0.296E+01 0.499E+01 -.610E+01 -.744E-04 -.253E-05 -.883E-03 -.328E+02 0.203E+02 -.691E+01 0.391E+02 -.228E+02 0.298E+01 -.628E+01 0.257E+01 0.391E+01 -.226E-04 -.625E-05 -.462E-04 0.292E+02 0.459E+02 -.247E+03 -.321E+02 -.509E+02 0.253E+03 0.296E+01 0.499E+01 -.610E+01 -.744E-04 -.253E-05 -.883E-03 -.328E+02 0.203E+02 -.691E+01 0.391E+02 -.228E+02 0.298E+01 -.628E+01 0.257E+01 0.391E+01 -.226E-04 -.625E-05 -.462E-04 ----------------------------------------------------------------------------------------------- 0.132E+02 0.171E+02 0.172E+03 -.227E-12 0.103E-12 0.194E-11 -.132E+02 -.171E+02 -.171E+03 -.251E-02 -.453E-03 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09879 -0.17386 15.17011 0.051644 -0.023333 -0.043803 3.50645 4.77644 15.17011 0.051644 -0.023333 -0.043803 6.84304 9.15927 21.22293 -0.002741 -0.023844 -0.016321 3.23780 4.20898 21.22293 -0.002741 -0.023844 -0.016321 3.18851 8.18241 18.99977 0.069567 0.040503 -0.002093 3.98560 1.47483 12.71619 -0.084907 -0.172894 0.002934 6.79374 3.23212 18.99977 0.069567 0.040503 -0.002093 0.38037 6.42512 12.71619 -0.084907 -0.172894 0.002934 0.82443 2.42747 18.82293 -0.024512 -0.017677 -0.009266 6.49596 7.32475 12.29785 0.005829 -0.011639 -0.015616 4.42967 7.37776 18.82293 -0.024512 -0.017677 -0.009266 2.89072 2.37445 12.29785 0.005829 -0.011639 -0.015616 3.21822 8.70201 20.48440 -0.042522 -0.035951 0.028768 4.12373 0.27073 11.92546 0.010680 0.017376 0.062099 6.82346 3.75171 20.48440 -0.042522 -0.035951 0.028768 0.51850 5.22103 11.92546 0.010680 0.017376 0.062099 3.13935 9.35891 18.16206 -0.018348 -0.011951 -0.029058 3.68273 1.02398 14.19054 -0.010514 0.026560 0.016152 6.74459 4.40861 18.16206 -0.018348 -0.011951 -0.029058 0.07749 5.97428 14.19054 -0.010514 0.026560 0.016152 2.01127 7.29319 18.86422 0.038213 0.036578 -0.001021 5.26965 2.26202 12.79638 0.121441 0.062267 -0.006795 5.61651 2.34290 18.86422 0.038213 0.036578 -0.001021 1.66442 7.21232 12.79638 0.121441 0.062267 -0.006795 1.21982 0.63132 16.59226 -0.009949 0.007865 0.000353 5.57936 8.71173 14.18519 -0.068914 0.079763 0.031373 4.82506 5.58162 16.59226 -0.009949 0.007865 0.000353 1.97413 3.76143 14.18519 -0.068914 0.079763 0.031373 1.91572 5.02529 16.62843 -0.110036 -0.055322 -0.073227 4.98251 4.64475 13.85554 -0.022546 0.022088 0.036597 5.52096 0.07499 16.62843 -0.110036 -0.055322 -0.073227 1.37727 9.59504 13.85554 -0.022546 0.022088 0.036597 0.64779 7.75495 15.92520 0.028647 -0.006145 -0.014334 6.81733 1.87537 14.75088 0.005091 0.013841 -0.020590 4.25303 2.80466 15.92520 0.028647 -0.006145 -0.014334 3.21209 6.82566 14.75088 0.005091 0.013841 -0.020590 1.18855 0.59291 20.69365 -0.069992 0.023624 0.035671 1.13278 7.84829 21.95260 -0.012800 -0.028472 0.005786 4.79378 5.54321 20.69365 -0.069992 0.023624 0.035671 4.73801 2.89799 21.95260 -0.012800 -0.028472 0.005786 1.64824 5.49754 20.66836 0.045265 -0.000488 0.024997 1.73323 2.95509 21.99791 -0.016176 0.028649 -0.004696 5.25348 0.54725 20.66836 0.045265 -0.000488 0.024997 5.33847 7.90538 21.99791 -0.016176 0.028649 -0.004696 3.17089 5.23329 23.10914 -0.021429 -0.004366 -0.005793 3.24782 3.39825 19.38773 0.033042 -0.012377 -0.011226 6.77613 0.28300 23.10914 -0.021429 -0.004366 -0.005793 6.85306 8.34854 19.38773 0.033042 -0.012377 -0.011226 1.00628 1.37857 17.17820 -0.012615 -0.003334 -0.008639 5.94085 8.14960 13.37776 0.024922 -0.031539 -0.043937 4.61152 6.32887 17.17820 -0.012615 -0.003334 -0.008639 2.33562 3.19930 13.37776 0.024922 -0.031539 -0.043937 1.94593 0.13921 17.02340 -0.008155 -0.013347 0.018873 4.92091 9.32785 13.78250 0.046533 -0.032841 -0.041350 5.55117 5.08950 17.02340 -0.008155 -0.013347 0.018873 1.31568 4.37756 13.78250 0.046533 -0.032841 -0.041350 1.21025 4.54746 16.14162 0.097922 0.081896 0.055708 5.83921 5.15172 13.93805 -0.006336 -0.005760 0.010811 4.81548 9.49776 16.14162 0.097922 0.081896 0.055708 2.23398 0.20143 13.93805 -0.006336 -0.005760 0.010811 1.58740 5.95290 16.63796 0.007047 -0.010600 -0.004869 5.11718 3.85539 13.25690 0.002400 0.013336 0.006211 5.19264 1.00260 16.63796 0.007047 -0.010600 -0.004869 1.51195 8.80568 13.25690 0.002400 0.013336 0.006211 1.57889 7.83870 15.61038 -0.036628 0.026961 0.014195 6.21954 1.98762 13.90105 0.029257 0.014811 0.014356 5.18413 2.88840 15.61038 -0.036628 0.026961 0.014195 2.61431 6.93791 13.90105 0.029257 0.014811 0.014356 0.30159 7.05058 15.23087 -0.026933 0.013217 -0.001327 0.45301 2.32990 14.53271 -0.048372 -0.014078 -0.004055 3.90683 2.10029 15.23087 -0.026933 0.013217 -0.001327 4.05824 7.28019 14.53271 -0.048372 -0.014078 -0.004055 1.03060 1.19176 19.89665 0.017070 0.015720 -0.015237 1.06937 6.93072 21.57277 -0.005390 0.025616 -0.004844 4.63584 6.14206 19.89665 0.017070 0.015720 -0.015237 4.67460 1.98042 21.57277 -0.005390 0.025616 -0.004844 1.99786 0.05500 20.48225 0.043532 -0.027213 0.007288 1.96860 8.16723 21.50492 0.022374 0.002537 0.017641 5.60309 5.00529 20.48225 0.043532 -0.027213 0.007288 5.57383 3.21694 21.50492 0.022374 0.002537 0.017641 0.84035 4.94801 20.46895 -0.009291 0.003252 -0.008510 0.89004 3.24898 21.55685 -0.001280 -0.031492 -0.002376 4.44559 -0.00228 20.46895 -0.009291 0.003252 -0.008510 4.49527 8.19928 21.55685 -0.001280 -0.031492 -0.002376 1.82044 6.07624 19.85094 -0.021251 0.012483 -0.015827 1.74581 1.99942 21.73831 0.019886 -0.019515 -0.009479 5.42568 1.12594 19.85094 -0.021251 0.012483 -0.015827 5.35104 6.94971 21.73831 0.019886 -0.019515 -0.009479 2.64511 6.05586 23.11050 0.006034 -0.025264 0.019892 2.43496 3.20325 18.86789 -0.020639 0.009902 0.000495 6.25034 1.10556 23.11050 0.006034 -0.025264 0.019892 6.04020 8.15355 18.86789 -0.020639 0.009902 0.000495 -0.79863 -0.27648 23.81813 0.007273 0.020549 -0.015417 0.43222 8.01907 18.89123 -0.021395 0.020047 0.019502 2.80660 4.67381 23.81813 0.007273 0.020549 -0.015417 4.03745 3.06877 18.89123 -0.021395 0.020047 0.019502 ----------------------------------------------------------------------------------- total drift: 0.000682 0.000199 0.003068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8463454312 eV energy without entropy= -504.8463454312 energy(sigma->0) = -504.84634543 d Force = 0.1337925E-02[ 0.143E-03, 0.253E-02] d Energy = 0.1368072E-02-0.301E-04 d Force =-0.5613748E+02[-0.560E+02,-0.562E+02] d Ewald =-0.5613745E+02-0.388E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3571855E-02 (-0.2442921E+00) number of electron 320.0000016 magnetization augmentation part 24.2824252 magnetization free energy = -0.499468799856E+03 energy without entropy= -0.499468799856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4915877E-02 (-0.5197830E-02) number of electron 320.0000016 magnetization augmentation part 24.2821790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 free energy = -0.499473715733E+03 energy without entropy= -0.499473715733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1965174E-03 (-0.1003364E-03) number of electron 320.0000016 magnetization augmentation part 24.2830595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 0.9740 1.8498 free energy = -0.499473519216E+03 energy without entropy= -0.499473519216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4032338E-04 (-0.7749084E-04) number of electron 320.0000016 magnetization augmentation part 24.2834204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.1485 0.9985 0.9985 free energy = -0.499473478893E+03 energy without entropy= -0.499473478893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2690445E-05 (-0.1734982E-04) number of electron 320.0000016 magnetization augmentation part 24.2830958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 2.4361 1.0373 1.0373 0.8604 free energy = -0.499473481583E+03 energy without entropy= -0.499473481583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 447( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6292830E-05 (-0.1698933E-05) number of electron 320.0000016 magnetization augmentation part 24.2830958 magnetization free energy = -0.499473487876E+03 energy without entropy= -0.499473487876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6941 2 -41.6941 3 -44.7043 4 -44.7043 5-100.1389 6 -96.1930 7-100.1389 8 -96.1930 9 -79.8947 10 -75.8425 11 -79.8947 12 -75.8425 13 -80.2426 14 -75.4966 15 -80.2426 16 -75.4966 17 -79.4701 18 -76.2532 19 -79.4701 20 -76.2532 21 -79.8412 22 -76.1141 23 -79.8412 24 -76.1141 25 -78.5584 26 -77.1998 27 -78.5584 28 -77.1998 29 -78.5802 30 -76.6999 31 -78.5802 32 -76.6999 33 -77.5629 34 -77.3820 35 -77.5629 36 -77.3820 37 -80.8193 38 -80.7405 39 -80.8193 40 -80.7405 41 -80.7582 42 -80.6826 43 -80.7582 44 -80.6826 45 -81.5814 46 -79.9513 47 -81.5814 48 -79.9513 49 -42.5252 50 -39.4424 51 -42.5252 52 -39.4424 53 -42.3078 54 -40.7252 55 -42.3078 56 -40.7252 57 -42.2986 58 -39.9733 59 -42.2986 60 -39.9733 61 -42.1609 62 -39.8676 63 -42.1609 64 -39.8676 65 -41.4249 66 -39.7657 67 -41.4249 68 -39.7657 69 -39.9856 70 -41.0975 71 -39.9856 72 -41.0975 73 -43.7550 74 -44.2070 75 -43.7550 76 -44.2070 77 -44.2171 78 -44.1065 79 -44.2171 80 -44.1065 81 -44.1333 82 -44.1474 83 -44.1333 84 -44.1474 85 -43.5616 86 -44.1678 87 -43.5616 88 -44.1678 89 -45.3577 90 -43.3704 91 -45.3577 92 -43.3704 93 -45.3961 94 -43.2634 95 -45.3961 96 -43.2634 E-fermi : -1.8518 XC(G=0): -4.2122 alpha+bet : -3.1374 Fermi energy: -1.8518310268 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5941 2.00000 2 -28.5757 2.00000 3 -26.2855 2.00000 4 -26.2719 2.00000 5 -25.7643 2.00000 6 -25.6679 2.00000 7 -25.5775 2.00000 8 -25.4963 2.00000 9 -25.4921 2.00000 10 -25.2542 2.00000 11 -25.1371 2.00000 12 -25.0911 2.00000 13 -24.6806 2.00000 14 -24.6708 2.00000 15 -24.6356 2.00000 16 -24.6136 2.00000 17 -24.4471 2.00000 18 -24.4257 2.00000 19 -24.3998 2.00000 20 -24.3820 2.00000 21 -24.1985 2.00000 22 -24.1026 2.00000 23 -23.3599 2.00000 24 -23.3325 2.00000 25 -23.2578 2.00000 26 -23.2534 2.00000 27 -22.2032 2.00000 28 -22.2028 2.00000 29 -21.8997 2.00000 30 -21.8974 2.00000 31 -21.7617 2.00000 32 -21.6809 2.00000 33 -21.3915 2.00000 34 -21.2716 2.00000 35 -20.5553 2.00000 36 -20.4726 2.00000 37 -20.4719 2.00000 38 -20.4334 2.00000 39 -20.2408 2.00000 40 -20.1819 2.00000 41 -14.8988 2.00000 42 -14.5126 2.00000 43 -14.1136 2.00000 44 -14.0795 2.00000 45 -13.9150 2.00000 46 -13.8025 2.00000 47 -13.5417 2.00000 48 -13.2121 2.00000 49 -12.9894 2.00000 50 -12.8814 2.00000 51 -12.8777 2.00000 52 -12.8616 2.00000 53 -12.6669 2.00000 54 -12.6309 2.00000 55 -12.0755 2.00000 56 -11.9105 2.00000 57 -11.8653 2.00000 58 -11.7052 2.00000 59 -11.6636 2.00000 60 -11.3066 2.00000 61 -11.2515 2.00000 62 -11.2487 2.00000 63 -11.1333 2.00000 64 -10.9914 2.00000 65 -10.8754 2.00000 66 -10.8307 2.00000 67 -10.7804 2.00000 68 -10.7094 2.00000 69 -10.6066 2.00000 70 -10.5640 2.00000 71 -10.4131 2.00000 72 -10.3468 2.00000 73 -10.2483 2.00000 74 -10.1226 2.00000 75 -10.0847 2.00000 76 -10.0660 2.00000 77 -10.0543 2.00000 78 -9.8248 2.00000 79 -9.7960 2.00000 80 -9.7539 2.00000 81 -9.6976 2.00000 82 -9.6843 2.00000 83 -9.6472 2.00000 84 -9.5339 2.00000 85 -9.2216 2.00000 86 -8.9168 2.00000 87 -8.8383 2.00000 88 -8.7009 2.00000 89 -8.5710 2.00000 90 -8.5378 2.00000 91 -8.4951 2.00000 92 -8.4066 2.00000 93 -8.3916 2.00000 94 -8.3249 2.00000 95 -8.3145 2.00000 96 -8.2644 2.00000 97 -8.1726 2.00000 98 -8.1107 2.00000 99 -8.0404 2.00000 100 -8.0247 2.00000 101 -8.0083 2.00000 102 -7.9737 2.00000 103 -7.9601 2.00000 104 -7.9422 2.00000 105 -7.8927 2.00000 106 -7.8773 2.00000 107 -7.8058 2.00000 108 -7.8040 2.00000 109 -7.7663 2.00000 110 -7.6078 2.00000 111 -7.5974 2.00000 112 -7.5624 2.00000 113 -7.5466 2.00000 114 -7.3809 2.00000 115 -7.2915 2.00000 116 -7.0373 2.00000 117 -6.9454 2.00000 118 -6.8806 2.00000 119 -6.8598 2.00000 120 -6.8213 2.00000 121 -6.7575 2.00000 122 -6.7236 2.00000 123 -6.5987 2.00000 124 -6.5922 2.00000 125 -6.4213 2.00000 126 -6.4089 2.00000 127 -6.3088 2.00000 128 -6.2878 2.00000 129 -6.2421 2.00000 130 -6.1740 2.00000 131 -6.1045 2.00000 132 -6.0463 2.00000 133 -5.4802 2.00000 134 -5.4299 2.00000 135 -5.3819 2.00000 136 -5.2914 2.00000 137 -5.1419 2.00000 138 -5.0681 2.00000 139 -4.9669 2.00000 140 -4.8200 2.00000 141 -4.6144 2.00000 142 -4.5919 2.00000 143 -4.5400 2.00000 144 -4.3837 2.00000 145 -4.3828 2.00000 146 -4.2997 2.00000 147 -4.0529 2.00000 148 -4.0346 2.00000 149 -3.9669 2.00000 150 -3.9474 2.00000 151 -3.8580 2.00000 152 -3.8315 2.00000 153 -3.6110 2.00000 154 -3.5066 2.00000 155 -2.5837 2.00000 156 -2.5378 2.00000 157 -2.3902 2.00000 158 -2.2859 2.00000 159 -2.1146 2.00000 160 -2.0990 2.00000 161 -1.4150 0.00000 162 -0.1383 0.00000 163 0.0817 0.00000 164 0.5025 0.00000 165 1.0661 0.00000 166 1.3098 0.00000 167 1.7315 0.00000 168 1.8584 0.00000 169 1.9487 0.00000 170 2.0032 0.00000 171 2.0890 0.00000 172 2.3506 0.00000 173 2.4474 0.00000 174 2.4539 0.00000 175 2.6169 0.00000 176 2.7916 0.00000 177 2.8764 0.00000 178 2.9075 0.00000 179 2.9458 0.00000 180 3.0003 0.00000 181 3.0116 0.00000 182 3.2069 0.00000 183 3.2595 0.00000 184 3.3353 0.00000 185 3.4226 0.00000 186 3.4472 0.00000 187 3.6077 0.00000 188 3.7079 0.00000 189 3.7774 0.00000 190 3.7993 0.00000 191 3.8721 0.00000 192 3.9860 0.00000 193 4.1008 0.00000 194 4.1144 0.00000 195 4.1978 0.00000 196 4.2015 0.00000 197 4.2801 0.00000 198 4.4606 0.00000 199 4.4831 0.00000 200 4.5608 0.00000 201 4.7651 0.00000 202 5.0781 0.00000 203 5.0921 0.00000 204 5.1051 0.00000 205 5.1481 0.00000 206 5.1924 0.00000 207 5.1979 0.00000 208 5.2851 0.00000 209 5.3593 0.00000 210 5.3743 0.00000 211 5.4141 0.00000 212 5.4523 0.00000 213 5.5308 0.00000 214 5.5603 0.00000 215 5.5930 0.00000 216 5.6449 0.00000 217 5.6858 0.00000 218 5.7600 0.00000 219 5.7966 0.00000 220 5.8038 0.00000 221 5.8064 0.00000 222 5.9236 0.00000 223 6.0047 0.00000 224 6.0149 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5874 2.00000 2 -28.5782 2.00000 3 -26.2814 2.00000 4 -26.2745 2.00000 5 -25.7474 2.00000 6 -25.7025 2.00000 7 -25.5523 2.00000 8 -25.5142 2.00000 9 -25.4421 2.00000 10 -25.3243 2.00000 11 -25.1310 2.00000 12 -25.1086 2.00000 13 -24.7279 2.00000 14 -24.7158 2.00000 15 -24.6293 2.00000 16 -24.6183 2.00000 17 -24.5057 2.00000 18 -24.4889 2.00000 19 -24.2770 2.00000 20 -24.2502 2.00000 21 -24.1773 2.00000 22 -24.1067 2.00000 23 -23.3552 2.00000 24 -23.3415 2.00000 25 -23.2556 2.00000 26 -23.2536 2.00000 27 -22.1990 2.00000 28 -22.1987 2.00000 29 -21.9440 2.00000 30 -21.9403 2.00000 31 -21.7061 2.00000 32 -21.6674 2.00000 33 -21.3512 2.00000 34 -21.2937 2.00000 35 -20.5353 2.00000 36 -20.4876 2.00000 37 -20.4689 2.00000 38 -20.4551 2.00000 39 -20.2239 2.00000 40 -20.1944 2.00000 41 -14.8678 2.00000 42 -14.6932 2.00000 43 -14.1065 2.00000 44 -14.0875 2.00000 45 -13.9190 2.00000 46 -13.8505 2.00000 47 -13.4021 2.00000 48 -13.3052 2.00000 49 -13.1289 2.00000 50 -13.1084 2.00000 51 -12.8438 2.00000 52 -12.8175 2.00000 53 -12.6178 2.00000 54 -12.5565 2.00000 55 -12.0101 2.00000 56 -11.9890 2.00000 57 -11.6516 2.00000 58 -11.5609 2.00000 59 -11.5608 2.00000 60 -11.3253 2.00000 61 -11.2578 2.00000 62 -11.2352 2.00000 63 -11.0680 2.00000 64 -10.9792 2.00000 65 -10.8930 2.00000 66 -10.8871 2.00000 67 -10.8091 2.00000 68 -10.6838 2.00000 69 -10.5714 2.00000 70 -10.5333 2.00000 71 -10.3272 2.00000 72 -10.2950 2.00000 73 -10.1624 2.00000 74 -10.1331 2.00000 75 -10.1078 2.00000 76 -10.0831 2.00000 77 -10.0641 2.00000 78 -10.0097 2.00000 79 -9.7671 2.00000 80 -9.7408 2.00000 81 -9.7128 2.00000 82 -9.6526 2.00000 83 -9.5924 2.00000 84 -9.5026 2.00000 85 -9.1840 2.00000 86 -8.9628 2.00000 87 -8.8677 2.00000 88 -8.7433 2.00000 89 -8.6242 2.00000 90 -8.5864 2.00000 91 -8.4020 2.00000 92 -8.3881 2.00000 93 -8.3497 2.00000 94 -8.3337 2.00000 95 -8.2657 2.00000 96 -8.2626 2.00000 97 -8.2018 2.00000 98 -8.1509 2.00000 99 -8.1061 2.00000 100 -8.0719 2.00000 101 -8.0625 2.00000 102 -8.0285 2.00000 103 -8.0097 2.00000 104 -7.9253 2.00000 105 -7.9011 2.00000 106 -7.8422 2.00000 107 -7.8075 2.00000 108 -7.7369 2.00000 109 -7.6941 2.00000 110 -7.6374 2.00000 111 -7.5991 2.00000 112 -7.5953 2.00000 113 -7.5434 2.00000 114 -7.5429 2.00000 115 -7.2101 2.00000 116 -7.1286 2.00000 117 -6.9180 2.00000 118 -6.9117 2.00000 119 -6.8474 2.00000 120 -6.7857 2.00000 121 -6.7696 2.00000 122 -6.7471 2.00000 123 -6.5134 2.00000 124 -6.5126 2.00000 125 -6.4368 2.00000 126 -6.4068 2.00000 127 -6.3624 2.00000 128 -6.2653 2.00000 129 -6.2481 2.00000 130 -6.2377 2.00000 131 -6.1581 2.00000 132 -6.1361 2.00000 133 -5.5101 2.00000 134 -5.4776 2.00000 135 -5.3642 2.00000 136 -5.2981 2.00000 137 -5.0991 2.00000 138 -5.0628 2.00000 139 -4.9225 2.00000 140 -4.8660 2.00000 141 -4.6136 2.00000 142 -4.6010 2.00000 143 -4.4804 2.00000 144 -4.4205 2.00000 145 -4.3942 2.00000 146 -4.3624 2.00000 147 -4.0757 2.00000 148 -4.0700 2.00000 149 -3.9391 2.00000 150 -3.9128 2.00000 151 -3.8578 2.00000 152 -3.8528 2.00000 153 -3.5772 2.00000 154 -3.5241 2.00000 155 -2.5595 2.00000 156 -2.5382 2.00000 157 -2.3618 2.00000 158 -2.3100 2.00000 159 -2.1170 2.00000 160 -2.1097 2.00000 161 -1.0467 0.00000 162 -0.3050 0.00000 163 0.4186 0.00000 164 0.6354 0.00000 165 0.7754 0.00000 166 1.3301 0.00000 167 1.4734 0.00000 168 1.7185 0.00000 169 1.8936 0.00000 170 2.0008 0.00000 171 2.1902 0.00000 172 2.3570 0.00000 173 2.4622 0.00000 174 2.5320 0.00000 175 2.5757 0.00000 176 2.7010 0.00000 177 2.8576 0.00000 178 2.9391 0.00000 179 3.0052 0.00000 180 3.0830 0.00000 181 3.1033 0.00000 182 3.1656 0.00000 183 3.3379 0.00000 184 3.3510 0.00000 185 3.4414 0.00000 186 3.4732 0.00000 187 3.5334 0.00000 188 3.5498 0.00000 189 3.7681 0.00000 190 3.9062 0.00000 191 3.9599 0.00000 192 4.0182 0.00000 193 4.2570 0.00000 194 4.2620 0.00000 195 4.3485 0.00000 196 4.3969 0.00000 197 4.3999 0.00000 198 4.4718 0.00000 199 4.6419 0.00000 200 4.6455 0.00000 201 4.7410 0.00000 202 4.7858 0.00000 203 4.8838 0.00000 204 5.0074 0.00000 205 5.0389 0.00000 206 5.1217 0.00000 207 5.1365 0.00000 208 5.2488 0.00000 209 5.2644 0.00000 210 5.3369 0.00000 211 5.3832 0.00000 212 5.4065 0.00000 213 5.5607 0.00000 214 5.5832 0.00000 215 5.6711 0.00000 216 5.6891 0.00000 217 5.7658 0.00000 218 5.7689 0.00000 219 5.8206 0.00000 220 5.8225 0.00000 221 5.8702 0.00000 222 5.8808 0.00000 223 5.9857 0.00000 224 6.0348 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5849 2.00000 2 -28.5849 2.00000 3 -26.2785 2.00000 4 -26.2785 2.00000 5 -25.7116 2.00000 6 -25.7116 2.00000 7 -25.5977 2.00000 8 -25.5977 2.00000 9 -25.2852 2.00000 10 -25.2852 2.00000 11 -25.1516 2.00000 12 -25.1516 2.00000 13 -24.6738 2.00000 14 -24.6738 2.00000 15 -24.6247 2.00000 16 -24.6247 2.00000 17 -24.4354 2.00000 18 -24.4354 2.00000 19 -24.3913 2.00000 20 -24.3913 2.00000 21 -24.1471 2.00000 22 -24.1471 2.00000 23 -23.3467 2.00000 24 -23.3467 2.00000 25 -23.2556 2.00000 26 -23.2556 2.00000 27 -22.2030 2.00000 28 -22.2030 2.00000 29 -21.8995 2.00000 30 -21.8995 2.00000 31 -21.7205 2.00000 32 -21.7205 2.00000 33 -21.3356 2.00000 34 -21.3356 2.00000 35 -20.5114 2.00000 36 -20.5114 2.00000 37 -20.4492 2.00000 38 -20.4492 2.00000 39 -20.2129 2.00000 40 -20.2129 2.00000 41 -14.7566 2.00000 42 -14.7566 2.00000 43 -14.0908 2.00000 44 -14.0908 2.00000 45 -13.6919 2.00000 46 -13.6919 2.00000 47 -13.5173 2.00000 48 -13.5173 2.00000 49 -12.9532 2.00000 50 -12.9532 2.00000 51 -12.8371 2.00000 52 -12.8371 2.00000 53 -12.6974 2.00000 54 -12.6974 2.00000 55 -11.9509 2.00000 56 -11.9509 2.00000 57 -11.7281 2.00000 58 -11.7281 2.00000 59 -11.5386 2.00000 60 -11.5386 2.00000 61 -11.2563 2.00000 62 -11.2563 2.00000 63 -11.0325 2.00000 64 -11.0325 2.00000 65 -10.8708 2.00000 66 -10.8708 2.00000 67 -10.7970 2.00000 68 -10.7970 2.00000 69 -10.5751 2.00000 70 -10.5751 2.00000 71 -10.3742 2.00000 72 -10.3742 2.00000 73 -10.1516 2.00000 74 -10.1516 2.00000 75 -10.1022 2.00000 76 -10.1022 2.00000 77 -9.8777 2.00000 78 -9.8777 2.00000 79 -9.8056 2.00000 80 -9.8056 2.00000 81 -9.6873 2.00000 82 -9.6873 2.00000 83 -9.6185 2.00000 84 -9.6185 2.00000 85 -9.0514 2.00000 86 -9.0514 2.00000 87 -8.7389 2.00000 88 -8.7389 2.00000 89 -8.5508 2.00000 90 -8.5508 2.00000 91 -8.4889 2.00000 92 -8.4889 2.00000 93 -8.3413 2.00000 94 -8.3413 2.00000 95 -8.2572 2.00000 96 -8.2572 2.00000 97 -8.1831 2.00000 98 -8.1831 2.00000 99 -8.0579 2.00000 100 -8.0579 2.00000 101 -8.0295 2.00000 102 -8.0295 2.00000 103 -7.8986 2.00000 104 -7.8986 2.00000 105 -7.8278 2.00000 106 -7.8278 2.00000 107 -7.7818 2.00000 108 -7.7818 2.00000 109 -7.7024 2.00000 110 -7.7024 2.00000 111 -7.5739 2.00000 112 -7.5739 2.00000 113 -7.5361 2.00000 114 -7.5361 2.00000 115 -7.1929 2.00000 116 -7.1929 2.00000 117 -6.9362 2.00000 118 -6.9362 2.00000 119 -6.8446 2.00000 120 -6.8446 2.00000 121 -6.7521 2.00000 122 -6.7521 2.00000 123 -6.5200 2.00000 124 -6.5200 2.00000 125 -6.3831 2.00000 126 -6.3831 2.00000 127 -6.2859 2.00000 128 -6.2859 2.00000 129 -6.2556 2.00000 130 -6.2556 2.00000 131 -6.0821 2.00000 132 -6.0821 2.00000 133 -5.4341 2.00000 134 -5.4341 2.00000 135 -5.3390 2.00000 136 -5.3390 2.00000 137 -5.1123 2.00000 138 -5.1123 2.00000 139 -4.8822 2.00000 140 -4.8822 2.00000 141 -4.5873 2.00000 142 -4.5873 2.00000 143 -4.4356 2.00000 144 -4.4356 2.00000 145 -4.3933 2.00000 146 -4.3933 2.00000 147 -4.0649 2.00000 148 -4.0649 2.00000 149 -3.9207 2.00000 150 -3.9207 2.00000 151 -3.8736 2.00000 152 -3.8736 2.00000 153 -3.5553 2.00000 154 -3.5553 2.00000 155 -2.5536 2.00000 156 -2.5536 2.00000 157 -2.3377 2.00000 158 -2.3377 2.00000 159 -2.1118 2.00000 160 -2.1118 2.00000 161 -0.9653 0.00000 162 -0.9653 0.00000 163 0.4749 0.00000 164 0.4749 0.00000 165 1.3266 0.00000 166 1.3266 0.00000 167 1.6183 0.00000 168 1.6183 0.00000 169 2.0084 0.00000 170 2.0084 0.00000 171 2.2451 0.00000 172 2.2451 0.00000 173 2.5527 0.00000 174 2.5527 0.00000 175 2.6633 0.00000 176 2.6633 0.00000 177 2.8884 0.00000 178 2.8884 0.00000 179 2.9667 0.00000 180 2.9667 0.00000 181 3.0945 0.00000 182 3.0945 0.00000 183 3.2130 0.00000 184 3.2130 0.00000 185 3.4752 0.00000 186 3.4752 0.00000 187 3.5647 0.00000 188 3.5647 0.00000 189 3.7335 0.00000 190 3.7335 0.00000 191 3.8923 0.00000 192 3.8923 0.00000 193 4.2882 0.00000 194 4.2882 0.00000 195 4.3817 0.00000 196 4.3817 0.00000 197 4.4657 0.00000 198 4.4657 0.00000 199 4.6060 0.00000 200 4.6060 0.00000 201 4.8414 0.00000 202 4.8414 0.00000 203 4.9106 0.00000 204 4.9106 0.00000 205 5.0059 0.00000 206 5.0059 0.00000 207 5.2235 0.00000 208 5.2235 0.00000 209 5.3077 0.00000 210 5.3077 0.00000 211 5.4473 0.00000 212 5.4473 0.00000 213 5.5016 0.00000 214 5.5016 0.00000 215 5.6022 0.00000 216 5.6022 0.00000 217 5.7607 0.00000 218 5.7607 0.00000 219 5.9103 0.00000 220 5.9103 0.00000 221 5.9651 0.00000 222 5.9651 0.00000 223 6.0555 0.00000 224 6.0555 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5829 2.00000 2 -28.5827 2.00000 3 -26.2786 2.00000 4 -26.2767 2.00000 5 -25.7061 2.00000 6 -25.6936 2.00000 7 -25.6234 2.00000 8 -25.6106 2.00000 9 -25.2731 2.00000 10 -25.2682 2.00000 11 -25.1836 2.00000 12 -25.1584 2.00000 13 -24.7386 2.00000 14 -24.7249 2.00000 15 -24.6250 2.00000 16 -24.6226 2.00000 17 -24.5024 2.00000 18 -24.4856 2.00000 19 -24.2681 2.00000 20 -24.2604 2.00000 21 -24.1397 2.00000 22 -24.1355 2.00000 23 -23.3536 2.00000 24 -23.3423 2.00000 25 -23.2559 2.00000 26 -23.2544 2.00000 27 -22.1997 2.00000 28 -22.1984 2.00000 29 -21.9524 2.00000 30 -21.9372 2.00000 31 -21.6993 2.00000 32 -21.6625 2.00000 33 -21.3526 2.00000 34 -21.2979 2.00000 35 -20.5362 2.00000 36 -20.4986 2.00000 37 -20.4605 2.00000 38 -20.4527 2.00000 39 -20.2289 2.00000 40 -20.1887 2.00000 41 -14.8087 2.00000 42 -14.7893 2.00000 43 -14.0960 2.00000 44 -14.0875 2.00000 45 -13.8066 2.00000 46 -13.7832 2.00000 47 -13.4555 2.00000 48 -13.4510 2.00000 49 -13.1340 2.00000 50 -13.0993 2.00000 51 -12.8500 2.00000 52 -12.8368 2.00000 53 -12.6030 2.00000 54 -12.5775 2.00000 55 -11.9156 2.00000 56 -11.8245 2.00000 57 -11.7339 2.00000 58 -11.7091 2.00000 59 -11.5132 2.00000 60 -11.3434 2.00000 61 -11.2973 2.00000 62 -11.1716 2.00000 63 -11.0489 2.00000 64 -10.9972 2.00000 65 -10.9217 2.00000 66 -10.8704 2.00000 67 -10.8286 2.00000 68 -10.7105 2.00000 69 -10.6254 2.00000 70 -10.4332 2.00000 71 -10.3342 2.00000 72 -10.2396 2.00000 73 -10.1523 2.00000 74 -10.1521 2.00000 75 -10.0991 2.00000 76 -10.0725 2.00000 77 -10.0494 2.00000 78 -10.0110 2.00000 79 -9.7543 2.00000 80 -9.7534 2.00000 81 -9.6936 2.00000 82 -9.6742 2.00000 83 -9.5891 2.00000 84 -9.5698 2.00000 85 -9.1378 2.00000 86 -9.0894 2.00000 87 -8.7883 2.00000 88 -8.7845 2.00000 89 -8.6666 2.00000 90 -8.6006 2.00000 91 -8.3991 2.00000 92 -8.3730 2.00000 93 -8.3406 2.00000 94 -8.3141 2.00000 95 -8.2770 2.00000 96 -8.2368 2.00000 97 -8.2144 2.00000 98 -8.1824 2.00000 99 -8.1448 2.00000 100 -8.1187 2.00000 101 -8.0394 2.00000 102 -8.0239 2.00000 103 -7.9215 2.00000 104 -7.9017 2.00000 105 -7.8303 2.00000 106 -7.8213 2.00000 107 -7.7555 2.00000 108 -7.7153 2.00000 109 -7.7038 2.00000 110 -7.6505 2.00000 111 -7.6295 2.00000 112 -7.5810 2.00000 113 -7.5527 2.00000 114 -7.5052 2.00000 115 -7.2887 2.00000 116 -7.1235 2.00000 117 -7.0509 2.00000 118 -6.8923 2.00000 119 -6.8347 2.00000 120 -6.7855 2.00000 121 -6.7712 2.00000 122 -6.7206 2.00000 123 -6.5512 2.00000 124 -6.4529 2.00000 125 -6.4495 2.00000 126 -6.3817 2.00000 127 -6.3798 2.00000 128 -6.2921 2.00000 129 -6.2442 2.00000 130 -6.2412 2.00000 131 -6.1449 2.00000 132 -6.1396 2.00000 133 -5.5355 2.00000 134 -5.4426 2.00000 135 -5.3525 2.00000 136 -5.2871 2.00000 137 -5.0877 2.00000 138 -5.0709 2.00000 139 -4.9368 2.00000 140 -4.8814 2.00000 141 -4.6205 2.00000 142 -4.5504 2.00000 143 -4.5122 2.00000 144 -4.4498 2.00000 145 -4.3727 2.00000 146 -4.3662 2.00000 147 -4.0669 2.00000 148 -4.0597 2.00000 149 -3.9598 2.00000 150 -3.9014 2.00000 151 -3.8661 2.00000 152 -3.8619 2.00000 153 -3.5656 2.00000 154 -3.5238 2.00000 155 -2.5630 2.00000 156 -2.5394 2.00000 157 -2.3787 2.00000 158 -2.2904 2.00000 159 -2.1264 2.00000 160 -2.0963 2.00000 161 -0.7020 0.00000 162 -0.6746 0.00000 163 0.3331 0.00000 164 0.3950 0.00000 165 1.0678 0.00000 166 1.0981 0.00000 167 1.6005 0.00000 168 1.7732 0.00000 169 2.0575 0.00000 170 2.1093 0.00000 171 2.2496 0.00000 172 2.3999 0.00000 173 2.4366 0.00000 174 2.5359 0.00000 175 2.7335 0.00000 176 2.7482 0.00000 177 2.8194 0.00000 178 2.9219 0.00000 179 3.0520 0.00000 180 3.0991 0.00000 181 3.1229 0.00000 182 3.1509 0.00000 183 3.2770 0.00000 184 3.3461 0.00000 185 3.3826 0.00000 186 3.4908 0.00000 187 3.5204 0.00000 188 3.5847 0.00000 189 3.6526 0.00000 190 3.7210 0.00000 191 3.9641 0.00000 192 3.9962 0.00000 193 4.1586 0.00000 194 4.1661 0.00000 195 4.2995 0.00000 196 4.4115 0.00000 197 4.5425 0.00000 198 4.5512 0.00000 199 4.6615 0.00000 200 4.6894 0.00000 201 4.7908 0.00000 202 4.8172 0.00000 203 4.8783 0.00000 204 4.9222 0.00000 205 4.9318 0.00000 206 5.0094 0.00000 207 5.1204 0.00000 208 5.1646 0.00000 209 5.1725 0.00000 210 5.3366 0.00000 211 5.4375 0.00000 212 5.4663 0.00000 213 5.5493 0.00000 214 5.5722 0.00000 215 5.5997 0.00000 216 5.6264 0.00000 217 5.6450 0.00000 218 5.7263 0.00000 219 5.7759 0.00000 220 5.8212 0.00000 221 5.8535 0.00000 222 5.9048 0.00000 223 5.9117 0.00000 224 5.9551 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.687 30.981 -0.003 0.011 -0.008 -0.005 0.023 -0.016 -0.001 -0.003 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.011 -0.000 6.906 0.001 -0.001 10.344 0.002 -0.002 -0.008 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.005 10.343 -0.001 -0.001 14.566 -0.001 -0.002 0.006 0.023 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.004 -0.016 -0.001 0.002 10.342 -0.002 0.003 14.565 -0.001 -0.001 -0.005 0.001 -0.001 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.006 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.041 0.008 -0.038 0.023 -0.002 0.005 -0.004 0.006 0.016 -0.010 -0.018 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.000 -0.002 -0.004 -0.001 -0.003 -0.014 -0.038 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.002 0.014 -0.006 0.023 -0.002 0.003 -0.010 0.114 -0.000 0.001 -0.012 -0.009 -0.002 0.007 -0.016 0.006 -0.002 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.007 0.016 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.002 0.007 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.014 -0.016 0.000 -0.002 0.002 0.012 0.004 -0.005 0.043 -0.011 0.017 -0.001 -0.014 -0.006 0.006 0.001 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288724 Edisp (eV): -5.37477 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80238.89103 80708.66580-87243.72043 -361.05010 351.41201 350.96976 Hartree 85009.30341 85360.46222-79433.97583 -204.55450 164.90457 212.91637 E(xc) -1470.90423 -1470.18279 -1473.63936 -0.76944 0.99043 0.95599 Local ************************162312.54550 539.47779 -476.46893 -537.49140 n-local -843.05214 -834.42509 -857.81645 -2.13291 0.00127 0.85412 augment 207.55500 208.22026 219.93015 1.66937 -2.62997 -1.58739 Kinetic 6076.86106 6072.10722 6267.14969 27.19288 -38.09423 -27.08415 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84205 -6.71686 -5.97240 0.14205 -0.08181 -0.02723 ------------------------------------------------------------------------------------- Total 3.53068 0.85409 -2.76049 -0.02486 0.03334 -0.49394 in kB 3.04769 0.73725 -2.38286 -0.02146 0.02878 -0.42637 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.434E+01 -.497E-03 0.147E+03 -.348E+01 0.298E+00 -.149E+03 -.822E+00 -.326E+00 0.128E+01 -.651E-04 -.166E-03 -.167E-02 0.434E+01 -.497E-03 0.147E+03 -.348E+01 0.298E+00 -.149E+03 -.822E+00 -.326E+00 0.128E+01 -.651E-04 -.166E-03 -.167E-02 -.272E+01 0.113E+01 -.285E+03 0.255E+01 -.175E+01 0.284E+03 0.182E+00 0.598E+00 0.106E+01 -.323E-03 0.266E-04 -.113E-02 -.272E+01 0.113E+01 -.285E+03 0.255E+01 -.175E+01 0.284E+03 0.182E+00 0.598E+00 0.106E+01 -.323E-03 0.266E-04 -.113E-02 -.420E+01 -.280E+01 -.293E+03 0.338E+01 0.456E+01 0.288E+03 0.868E+00 -.173E+01 0.587E+01 0.846E-03 0.244E-03 0.477E-03 0.213E+01 0.524E+01 0.997E+03 -.318E+01 -.802E+01 -.100E+04 0.973E+00 0.265E+01 0.539E+01 -.118E-02 -.668E-03 -.545E-02 -.420E+01 -.280E+01 -.293E+03 0.338E+01 0.456E+01 0.288E+03 0.868E+00 -.173E+01 0.587E+01 0.846E-03 0.244E-03 0.477E-03 0.213E+01 0.524E+01 0.997E+03 -.318E+01 -.802E+01 -.100E+04 0.973E+00 0.265E+01 0.539E+01 -.118E-02 -.668E-03 -.545E-02 -.188E+03 0.115E+03 -.200E+03 0.224E+03 -.137E+03 0.192E+03 -.359E+02 0.221E+02 0.865E+01 -.131E-02 -.145E-02 0.220E-02 0.209E+03 -.135E+03 0.117E+04 -.242E+03 0.160E+03 -.119E+04 0.334E+02 -.245E+02 0.221E+02 0.188E-02 -.221E-02 -.620E-02 -.188E+03 0.115E+03 -.200E+03 0.224E+03 -.137E+03 0.192E+03 -.359E+02 0.221E+02 0.865E+01 -.131E-02 -.145E-02 0.220E-02 0.209E+03 -.135E+03 0.117E+04 -.242E+03 0.160E+03 -.119E+04 0.334E+02 -.245E+02 0.221E+02 0.188E-02 -.221E-02 -.620E-02 -.352E+01 -.839E+02 -.874E+03 0.424E+01 0.942E+02 0.905E+03 -.763E+00 -.103E+02 -.306E+02 -.148E-02 -.173E-02 -.135E-02 -.237E+02 0.239E+03 0.125E+04 0.284E+02 -.282E+03 -.128E+04 -.465E+01 0.429E+02 0.308E+02 0.765E-02 -.701E-02 0.453E-02 -.352E+01 -.839E+02 -.874E+03 0.424E+01 0.942E+02 0.905E+03 -.763E+00 -.103E+02 -.306E+02 -.148E-02 -.173E-02 -.135E-02 -.237E+02 0.239E+03 0.125E+04 0.284E+02 -.282E+03 -.128E+04 -.465E+01 0.429E+02 0.308E+02 0.765E-02 -.701E-02 0.453E-02 -.689E+01 -.209E+03 0.193E+02 0.805E+01 0.250E+03 -.489E+02 -.119E+01 -.418E+02 0.295E+02 0.169E-02 -.785E-03 0.399E-03 0.671E+02 0.976E+02 0.469E+03 -.735E+02 -.111E+03 -.439E+03 0.634E+01 0.133E+02 -.302E+02 -.243E-03 0.174E-02 -.234E-02 -.689E+01 -.209E+03 0.193E+02 0.805E+01 0.250E+03 -.489E+02 -.119E+01 -.418E+02 0.295E+02 0.169E-02 -.785E-03 0.399E-03 0.671E+02 0.976E+02 0.469E+03 -.735E+02 -.111E+03 -.439E+03 0.634E+01 0.133E+02 -.302E+02 -.243E-03 0.174E-02 -.234E-02 0.175E+03 0.139E+03 -.211E+03 -.209E+03 -.164E+03 0.200E+03 0.346E+02 0.260E+02 0.104E+02 -.985E-03 -.931E-03 -.238E-02 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.340E+02 -.208E+02 0.707E+01 0.407E-02 -.410E-03 -.276E-02 0.175E+03 0.139E+03 -.211E+03 -.209E+03 -.164E+03 0.200E+03 0.346E+02 0.260E+02 0.104E+02 -.985E-03 -.931E-03 -.238E-02 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.340E+02 -.208E+02 0.707E+01 0.407E-02 -.410E-03 -.276E-02 -.737E+01 -.167E+02 0.197E+03 -.671E+01 0.948E+01 -.232E+03 0.141E+02 0.726E+01 0.350E+02 0.356E-02 -.140E-03 -.782E-03 0.235E+02 0.214E+02 0.613E+03 -.153E+02 -.316E+02 -.585E+03 -.833E+01 0.102E+02 -.285E+02 0.571E-02 -.433E-02 -.847E-02 -.737E+01 -.167E+02 0.197E+03 -.671E+01 0.948E+01 -.232E+03 0.141E+02 0.726E+01 0.350E+02 0.356E-02 -.140E-03 -.782E-03 0.235E+02 0.214E+02 0.613E+03 -.153E+02 -.316E+02 -.585E+03 -.833E+01 0.102E+02 -.285E+02 0.571E-02 -.433E-02 -.847E-02 -.317E+02 0.463E+02 0.100E+03 0.648E+02 -.619E+02 -.795E+02 -.332E+02 0.155E+02 -.210E+02 -.137E-02 -.645E-02 -.529E-02 0.484E+02 -.542E+02 0.763E+03 -.735E+02 0.634E+02 -.755E+03 0.251E+02 -.913E+01 -.850E+01 0.462E-02 0.103E-02 -.462E-02 -.317E+02 0.463E+02 0.100E+03 0.648E+02 -.619E+02 -.795E+02 -.332E+02 0.155E+02 -.210E+02 -.137E-02 -.645E-02 -.529E-02 0.484E+02 -.542E+02 0.763E+03 -.735E+02 0.634E+02 -.755E+03 0.251E+02 -.913E+01 -.850E+01 0.462E-02 0.103E-02 -.462E-02 0.530E+02 -.300E+02 0.178E+03 -.749E+02 0.410E+02 -.150E+03 0.219E+02 -.110E+02 -.287E+02 0.474E-02 0.412E-02 -.529E-04 -.528E+02 -.135E+02 0.507E+03 0.386E+02 0.956E+00 -.480E+03 0.143E+02 0.126E+02 -.268E+02 0.709E-02 0.174E-02 -.151E-02 0.530E+02 -.300E+02 0.178E+03 -.749E+02 0.410E+02 -.150E+03 0.219E+02 -.110E+02 -.287E+02 0.474E-02 0.412E-02 -.529E-04 -.528E+02 -.135E+02 0.507E+03 0.386E+02 0.956E+00 -.480E+03 0.143E+02 0.126E+02 -.268E+02 0.709E-02 0.174E-02 -.151E-02 -.156E+01 -.389E+01 -.782E+03 -.157E+02 0.613E+01 0.810E+03 0.172E+02 -.221E+01 -.282E+02 -.223E-02 0.221E-02 0.967E-04 0.402E+02 -.171E+01 -.110E+04 -.598E+02 0.176E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 -.332E-02 -.356E-02 -.640E-02 -.156E+01 -.389E+01 -.782E+03 -.157E+02 0.613E+01 0.810E+03 0.172E+02 -.221E+01 -.282E+02 -.223E-02 0.221E-02 0.967E-04 0.402E+02 -.171E+01 -.110E+04 -.598E+02 0.176E+02 0.112E+04 0.196E+02 -.160E+02 -.297E+02 -.332E-02 -.356E-02 -.640E-02 0.901E+00 -.154E+01 -.766E+03 0.159E+02 0.455E+01 0.792E+03 -.168E+02 -.299E+01 -.268E+02 -.508E-02 -.920E-03 -.431E-02 -.349E+02 0.111E+02 -.109E+04 0.564E+02 0.699E+01 0.112E+04 -.216E+02 -.181E+02 -.264E+02 -.531E-02 0.456E-02 -.174E-02 0.901E+00 -.154E+01 -.766E+03 0.159E+02 0.455E+01 0.792E+03 -.168E+02 -.299E+01 -.268E+02 -.508E-02 -.920E-03 -.431E-02 -.349E+02 0.111E+02 -.109E+04 0.564E+02 0.699E+01 0.112E+04 -.216E+02 -.181E+02 -.264E+02 -.531E-02 0.456E-02 -.174E-02 -.483E+02 -.126E+02 -.112E+04 0.842E+02 0.577E+01 0.110E+04 -.359E+02 0.682E+01 0.213E+02 -.134E-01 0.812E-02 -.743E-02 0.525E+01 -.757E+01 -.404E+03 -.385E+01 0.220E+02 0.429E+03 -.137E+01 -.144E+02 -.256E+02 -.178E-02 0.325E-04 0.517E-03 -.483E+02 -.126E+02 -.112E+04 0.842E+02 0.577E+01 0.110E+04 -.359E+02 0.682E+01 0.213E+02 -.134E-01 0.812E-02 -.743E-02 0.525E+01 -.757E+01 -.404E+03 -.385E+01 0.220E+02 0.429E+03 -.137E+01 -.144E+02 -.256E+02 -.178E-02 0.325E-04 0.517E-03 0.104E+02 -.550E+02 -.231E+02 -.124E+02 0.615E+02 0.280E+02 0.194E+01 -.649E+01 -.488E+01 0.169E-03 0.203E-04 -.140E-03 0.159E+01 0.124E+02 0.173E+03 0.261E+00 -.154E+02 -.177E+03 -.184E+01 0.293E+01 0.420E+01 0.278E-05 0.122E-04 -.870E-03 0.104E+02 -.550E+02 -.231E+02 -.124E+02 0.615E+02 0.280E+02 0.194E+01 -.649E+01 -.488E+01 0.169E-03 0.203E-04 -.140E-03 0.159E+01 0.124E+02 0.173E+03 0.261E+00 -.154E+02 -.177E+03 -.184E+01 0.293E+01 0.420E+01 0.278E-05 0.122E-04 -.870E-03 -.490E+02 0.274E+02 -.575E+01 0.552E+02 -.316E+02 0.924E+01 -.614E+01 0.424E+01 -.345E+01 0.200E-04 0.110E-03 -.311E-03 0.417E+02 -.243E+02 0.151E+03 -.470E+02 0.292E+02 -.154E+03 0.534E+01 -.492E+01 0.324E+01 -.918E-04 0.440E-04 -.132E-02 -.490E+02 0.274E+02 -.575E+01 0.552E+02 -.316E+02 0.924E+01 -.614E+01 0.424E+01 -.345E+01 0.200E-04 0.110E-03 -.311E-03 0.417E+02 -.243E+02 0.151E+03 -.470E+02 0.292E+02 -.154E+03 0.534E+01 -.492E+01 0.324E+01 -.918E-04 0.440E-04 -.132E-02 0.567E+02 0.435E+02 0.716E+02 -.624E+02 -.476E+02 -.757E+02 0.580E+01 0.411E+01 0.411E+01 0.158E-03 -.199E-03 -.521E-03 -.361E+02 -.232E+02 0.113E+03 0.423E+02 0.270E+02 -.112E+03 -.624E+01 -.382E+01 -.657E+00 -.102E-03 -.822E-04 -.977E-03 0.567E+02 0.435E+02 0.716E+02 -.624E+02 -.476E+02 -.757E+02 0.580E+01 0.411E+01 0.411E+01 0.158E-03 -.199E-03 -.521E-03 -.361E+02 -.232E+02 0.113E+03 0.423E+02 0.270E+02 -.112E+03 -.624E+01 -.382E+01 -.657E+00 -.102E-03 -.822E-04 -.977E-03 0.236E+02 -.612E+02 0.153E+02 -.262E+02 0.688E+02 -.150E+02 0.257E+01 -.766E+01 -.197E+00 -.204E-03 -.266E-04 -.371E-03 -.116E+02 0.255E+02 0.191E+03 0.125E+02 -.313E+02 -.195E+03 -.880E+00 0.578E+01 0.449E+01 0.139E-03 0.917E-04 -.973E-03 0.236E+02 -.612E+02 0.153E+02 -.262E+02 0.688E+02 -.150E+02 0.257E+01 -.766E+01 -.197E+00 -.204E-03 -.266E-04 -.371E-03 -.116E+02 0.255E+02 0.191E+03 0.125E+02 -.313E+02 -.195E+03 -.880E+00 0.578E+01 0.449E+01 0.139E-03 0.917E-04 -.973E-03 -.703E+02 -.143E+02 0.684E+02 0.778E+02 0.150E+02 -.708E+02 -.752E+01 -.697E+00 0.251E+01 -.412E-04 0.256E-03 -.522E-03 0.515E-01 -.350E+01 0.159E+03 -.321E+01 0.406E+01 -.163E+03 0.321E+01 -.541E+00 0.456E+01 -.112E-03 0.150E-03 -.136E-02 -.703E+02 -.143E+02 0.684E+02 0.778E+02 0.150E+02 -.708E+02 -.752E+01 -.697E+00 0.251E+01 -.412E-04 0.256E-03 -.522E-03 0.515E-01 -.350E+01 0.159E+03 -.321E+01 0.406E+01 -.163E+03 0.321E+01 -.541E+00 0.456E+01 -.112E-03 0.150E-03 -.136E-02 0.274E+02 0.259E+02 0.800E+02 -.295E+02 -.296E+02 -.835E+02 0.202E+01 0.376E+01 0.360E+01 -.210E-03 -.268E-03 -.114E-02 -.605E+02 -.328E+02 0.114E+03 0.673E+02 0.365E+02 -.115E+03 -.690E+01 -.369E+01 0.169E+01 0.158E-03 0.449E-04 -.757E-03 0.274E+02 0.259E+02 0.800E+02 -.295E+02 -.296E+02 -.835E+02 0.202E+01 0.376E+01 0.360E+01 -.210E-03 -.268E-03 -.114E-02 -.605E+02 -.328E+02 0.114E+03 0.673E+02 0.365E+02 -.115E+03 -.690E+01 -.369E+01 0.169E+01 0.158E-03 0.449E-04 -.757E-03 0.237E+01 -.197E+02 -.456E+02 -.350E+01 0.240E+02 0.400E+02 0.116E+01 -.421E+01 0.555E+01 -.146E-03 0.217E-03 -.160E-03 0.196E+02 0.607E+02 -.144E+03 -.201E+02 -.678E+02 0.141E+03 0.552E+00 0.704E+01 0.282E+01 -.477E-04 -.173E-03 -.550E-03 0.237E+01 -.197E+02 -.456E+02 -.350E+01 0.240E+02 0.400E+02 0.116E+01 -.421E+01 0.555E+01 -.146E-03 0.217E-03 -.160E-03 0.196E+02 0.607E+02 -.144E+03 -.201E+02 -.678E+02 0.141E+03 0.552E+00 0.704E+01 0.282E+01 -.477E-04 -.173E-03 -.550E-03 -.490E+02 0.151E+02 -.106E+03 0.552E+02 -.193E+02 0.105E+03 -.618E+01 0.410E+01 0.152E+01 0.275E-03 -.973E-04 -.270E-03 -.478E+02 -.201E+02 -.148E+03 0.540E+02 0.225E+02 0.145E+03 -.618E+01 -.243E+01 0.319E+01 0.268E-03 -.115E-03 -.719E-03 -.490E+02 0.151E+02 -.106E+03 0.552E+02 -.193E+02 0.105E+03 -.618E+01 0.410E+01 0.152E+01 0.275E-03 -.973E-04 -.270E-03 -.478E+02 -.201E+02 -.148E+03 0.540E+02 0.225E+02 0.145E+03 -.618E+01 -.243E+01 0.319E+01 0.268E-03 -.115E-03 -.719E-03 0.475E+02 0.154E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.605E+01 0.410E+01 0.141E+01 0.246E-03 0.199E-03 -.155E-03 0.510E+02 -.176E+02 -.148E+03 -.574E+02 0.199E+02 0.145E+03 0.641E+01 -.230E+01 0.326E+01 -.497E-04 0.177E-03 -.348E-03 0.475E+02 0.154E+02 -.105E+03 -.535E+02 -.195E+02 0.104E+03 0.605E+01 0.410E+01 0.141E+01 0.246E-03 0.199E-03 -.155E-03 0.510E+02 -.176E+02 -.148E+03 -.574E+02 0.199E+02 0.145E+03 0.641E+01 -.230E+01 0.326E+01 -.497E-04 0.177E-03 -.348E-03 -.353E+01 -.143E+02 -.426E+02 0.469E+01 0.181E+02 0.372E+02 -.120E+01 -.382E+01 0.543E+01 -.242E-03 -.287E-03 0.761E-04 -.134E+02 0.672E+02 -.158E+03 0.136E+02 -.748E+02 0.156E+03 -.139E+00 0.755E+01 0.193E+01 -.219E-03 -.763E-04 -.639E-03 -.353E+01 -.143E+02 -.426E+02 0.469E+01 0.181E+02 0.372E+02 -.120E+01 -.382E+01 0.543E+01 -.242E-03 -.287E-03 0.761E-04 -.134E+02 0.672E+02 -.158E+03 0.136E+02 -.748E+02 0.156E+03 -.139E+00 0.755E+01 0.193E+01 -.219E-03 -.763E-04 -.639E-03 0.404E+02 -.696E+02 -.191E+03 -.447E+02 0.767E+02 0.191E+03 0.430E+01 -.714E+01 0.154E+00 -.211E-03 -.326E-03 -.960E-03 0.394E+02 0.107E+02 -.254E+01 -.461E+02 -.123E+02 -.170E+01 0.666E+01 0.153E+01 0.421E+01 -.377E-04 0.560E-04 0.944E-04 0.404E+02 -.696E+02 -.191E+03 -.447E+02 0.767E+02 0.191E+03 0.430E+01 -.714E+01 0.154E+00 -.211E-03 -.326E-03 -.960E-03 0.394E+02 0.107E+02 -.254E+01 -.461E+02 -.123E+02 -.170E+01 0.666E+01 0.153E+01 0.421E+01 -.377E-04 0.560E-04 0.944E-04 0.298E+02 0.458E+02 -.247E+03 -.328E+02 -.507E+02 0.253E+03 0.303E+01 0.498E+01 -.608E+01 -.504E-03 0.209E-03 -.891E-03 -.328E+02 0.202E+02 -.700E+01 0.391E+02 -.228E+02 0.307E+01 -.628E+01 0.257E+01 0.391E+01 -.510E-04 -.693E-04 0.430E-04 0.298E+02 0.458E+02 -.247E+03 -.328E+02 -.507E+02 0.253E+03 0.303E+01 0.498E+01 -.608E+01 -.504E-03 0.209E-03 -.891E-03 -.328E+02 0.202E+02 -.700E+01 0.391E+02 -.228E+02 0.307E+01 -.628E+01 0.257E+01 0.391E+01 -.510E-04 -.693E-04 0.430E-04 ----------------------------------------------------------------------------------------------- 0.131E+02 0.167E+02 0.172E+03 0.142E-13 0.902E-12 0.446E-11 -.131E+02 -.167E+02 -.172E+03 0.588E-02 -.141E-01 -.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09762 -0.17428 15.17062 0.058171 -0.022069 -0.042893 3.50761 4.77602 15.17062 0.058171 -0.022069 -0.042893 6.84144 9.16014 21.22309 -0.003002 -0.025730 -0.016527 3.23620 4.20985 21.22309 -0.003002 -0.025730 -0.016527 3.18794 8.18201 18.99979 0.065711 0.022262 -0.015511 3.98778 1.47336 12.71855 -0.072373 -0.129854 0.018773 6.79318 3.23172 18.99979 0.065711 0.022262 -0.015511 0.38254 6.42366 12.71855 -0.072373 -0.129854 0.018773 0.82366 2.42640 18.82376 -0.023658 -0.012686 -0.007403 6.49853 7.32230 12.29693 0.006864 -0.015586 -0.016297 4.42890 7.37669 18.82376 -0.023658 -0.012686 -0.007403 2.89329 2.37200 12.29693 0.006864 -0.015586 -0.016297 3.21634 8.70094 20.48424 -0.041383 -0.031835 0.035821 4.12766 0.26803 11.93077 0.012461 -0.009383 0.047399 6.82157 3.75064 20.48424 -0.041383 -0.031835 0.035821 0.52243 5.21833 11.93077 0.012461 -0.009383 0.047399 3.14013 9.35849 18.16211 -0.017664 -0.009070 -0.026759 3.68313 1.02573 14.19296 -0.009036 0.027795 0.023328 6.74536 4.40820 18.16211 -0.017664 -0.009070 -0.026759 0.07790 5.97603 14.19296 -0.009036 0.027795 0.023328 2.01061 7.29284 18.86254 0.040510 0.041801 0.001867 5.27174 2.26160 12.79817 0.109463 0.051839 -0.005533 5.61584 2.34254 18.86254 0.040510 0.041801 0.001867 1.66651 7.21190 12.79817 0.109463 0.051839 -0.005533 1.22119 0.63142 16.59299 -0.006769 0.002772 -0.000925 5.58204 8.71034 14.18382 -0.067406 0.076876 0.021773 4.82643 5.58172 16.59299 -0.006769 0.002772 -0.000925 1.97681 3.76005 14.18382 -0.067406 0.076876 0.021773 1.91567 5.02339 16.62683 -0.103288 -0.039446 -0.066858 4.98419 4.64491 13.85587 -0.039693 0.016617 0.037551 5.52090 0.07309 16.62683 -0.103288 -0.039446 -0.066858 1.37895 9.59520 13.85587 -0.039693 0.016617 0.037551 0.64953 7.75649 15.92712 0.023619 -0.025482 -0.035310 6.81989 1.87556 14.75274 0.005340 0.019189 -0.034494 4.25477 2.80620 15.92712 0.023619 -0.025482 -0.035310 3.21465 6.82585 14.75274 0.005340 0.019189 -0.034494 1.18760 0.59361 20.69491 -0.069638 0.022816 0.029974 1.13105 7.84778 21.95161 -0.005745 -0.027042 0.002509 4.79283 5.54391 20.69491 -0.069638 0.022816 0.029974 4.73629 2.89748 21.95161 -0.005745 -0.027042 0.002509 1.64607 5.49736 20.66658 0.046328 0.005589 0.009019 1.73149 2.95651 21.99910 -0.028334 0.021882 -0.013470 5.25131 0.54707 20.66658 0.046328 0.005589 0.009019 5.33673 7.90681 21.99910 -0.028334 0.021882 -0.013470 3.16520 5.23558 23.10849 -0.017257 -0.006562 -0.007367 3.24730 3.39828 19.38801 0.031347 -0.012826 -0.013309 6.77043 0.28529 23.10849 -0.017257 -0.006562 -0.007367 6.85253 8.34858 19.38801 0.031347 -0.012826 -0.013309 1.00882 1.37917 17.17848 -0.016972 0.002986 -0.006345 5.94478 8.14696 13.37737 0.023044 -0.029858 -0.038363 4.61406 6.32946 17.17848 -0.016972 0.002986 -0.006345 2.33954 3.19666 13.37737 0.023044 -0.029858 -0.038363 1.94738 0.13937 17.02415 -0.009613 -0.014779 0.016846 4.92501 9.32497 13.77668 0.046717 -0.033374 -0.043621 5.55261 5.08966 17.02415 -0.009613 -0.014779 0.016846 1.31977 4.37467 13.77668 0.046717 -0.033374 -0.043621 1.21060 4.54868 16.13688 0.086938 0.074562 0.049635 5.84028 5.15198 13.93891 0.003101 -0.001527 0.011987 4.81584 9.49898 16.13688 0.086938 0.074562 0.049635 2.23505 0.20169 13.93891 0.003101 -0.001527 0.011987 1.58880 5.95160 16.63915 0.009994 -0.017421 -0.004695 5.11892 3.85510 13.25789 0.004986 0.013193 0.005639 5.19403 1.00130 16.63915 0.009994 -0.017421 -0.004695 1.51369 8.80540 13.25789 0.004986 0.013193 0.005639 1.58087 7.83910 15.61243 -0.040330 0.028439 0.016928 6.22174 1.98773 13.90263 0.034540 0.014925 0.022535 5.18611 2.88881 15.61243 -0.040330 0.028439 0.016928 2.61650 6.93803 13.90263 0.034540 0.014925 0.022535 0.30300 7.05124 15.23221 -0.020458 0.028452 0.012597 0.45593 2.32972 14.53396 -0.058091 -0.019028 -0.001254 3.90823 2.10094 15.23221 -0.020458 0.028452 0.012597 4.06116 7.28002 14.53396 -0.058091 -0.019028 -0.001254 1.02948 1.19243 19.89751 0.017595 0.014481 -0.009850 1.06711 6.93056 21.57084 -0.005684 0.027386 -0.004537 4.63472 6.14272 19.89751 0.017595 0.014481 -0.009850 4.67234 1.98026 21.57084 -0.005684 0.027386 -0.004537 1.99630 0.05510 20.48263 0.041561 -0.025117 0.009779 1.96704 8.16677 21.50371 0.014282 -0.000452 0.021403 5.60153 5.00540 20.48263 0.041561 -0.025117 0.009779 5.57228 3.21647 21.50371 0.014282 -0.000452 0.021403 0.83847 4.94738 20.46709 -0.005575 0.007119 -0.006259 0.88809 3.25013 21.55746 0.011029 -0.036491 0.003196 4.44370 -0.00292 20.46709 -0.005575 0.007119 -0.006259 4.49332 8.20042 21.55746 0.011029 -0.036491 0.003196 1.81870 6.07563 19.84829 -0.023708 0.006031 -0.001511 1.74399 2.00036 21.74038 0.020621 -0.009217 -0.008379 5.42394 1.12533 19.84829 -0.023708 0.006031 -0.001511 5.34923 6.95065 21.74038 0.020621 -0.009217 -0.008379 2.64262 6.06015 23.10597 0.003469 -0.021668 0.020536 2.43484 3.20342 18.86745 -0.019378 0.010870 0.002908 6.24785 1.10985 23.10597 0.003469 -0.021668 0.020536 6.04007 8.15371 18.86745 -0.019378 0.010870 0.002908 -0.81163 -0.27235 23.81511 0.007940 0.018150 -0.014004 0.43187 8.01903 18.89173 -0.020573 0.020469 0.019471 2.79361 4.67795 23.81511 0.007940 0.018150 -0.014004 4.03710 3.06874 18.89173 -0.020573 0.020469 0.019471 ----------------------------------------------------------------------------------- total drift: 0.001655 -0.001054 -0.001903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8482623513 eV energy without entropy= -504.8482623513 energy(sigma->0) = -504.84826235 d Force = 0.1901192E-02[ 0.177E-02, 0.203E-02] d Energy = 0.1916920E-02-0.157E-04 d Force =-0.2792864E+02[-0.279E+02,-0.280E+02] d Ewald =-0.2792864E+02 0.459E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001917 1 .order -0.001901 -0.002032 -0.001771 (g-gl).g = 0.179E-01 g.g = 0.175E-01 gl.gl = 0.941E-02 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho = 0.328E-03 gamma = 1.90473 trial = 0.11228 opt step = 0.44911 (harmonic = 0.87513) maximal distance =0.02123728 next E = -504.854263 (d E = -0.00792) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4043652E-01 (-0.2199738E+01) number of electron 320.0000012 magnetization augmentation part 24.2772185 magnetization free energy = -0.499433045060E+03 energy without entropy= -0.499433045060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4431434E-01 (-0.4671783E-01) number of electron 320.0000012 magnetization augmentation part 24.2792613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 0.9280 free energy = -0.499477359396E+03 energy without entropy= -0.499477359396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1701729E-02 (-0.9091767E-03) number of electron 320.0000012 magnetization augmentation part 24.2796803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 0.9792 1.8555 free energy = -0.499475657667E+03 energy without entropy= -0.499475657667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3353819E-03 (-0.6806466E-03) number of electron 320.0000012 magnetization augmentation part 24.2800463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.1383 1.0126 1.0126 free energy = -0.499475322285E+03 energy without entropy= -0.499475322285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1089778E-04 (-0.1568112E-03) number of electron 320.0000012 magnetization augmentation part 24.2792862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.4434 1.0498 1.0498 0.8476 free energy = -0.499475333183E+03 energy without entropy= -0.499475333183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4344671E-04 (-0.1599738E-04) number of electron 320.0000012 magnetization augmentation part 24.2794868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 2.4293 1.3360 1.1125 0.9888 0.9888 free energy = -0.499475376629E+03 energy without entropy= -0.499475376629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2519135E-04 (-0.2027313E-05) number of electron 320.0000012 magnetization augmentation part 24.2794374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 2.6314 1.9099 1.1328 0.8759 1.0057 1.0057 free energy = -0.499475401821E+03 energy without entropy= -0.499475401821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2712348E-04 (-0.1124963E-05) number of electron 320.0000012 magnetization augmentation part 24.2794478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.5891 1.7758 1.3488 1.1354 0.9057 0.9985 0.9985 free energy = -0.499475428944E+03 energy without entropy= -0.499475428944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1753912E-04 (-0.2924546E-06) number of electron 320.0000012 magnetization augmentation part 24.2794411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.6557 2.2086 1.3107 1.3107 1.0057 1.0057 0.8779 0.8779 free energy = -0.499475446483E+03 energy without entropy= -0.499475446483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1975265E-04 (-0.1853334E-06) number of electron 320.0000012 magnetization augmentation part 24.2794465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 2.9551 2.5637 1.8526 0.9930 0.9930 1.1115 1.1115 0.8820 1.0337 free energy = -0.499475466236E+03 energy without entropy= -0.499475466236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1627877E-04 (-0.1910046E-06) number of electron 320.0000012 magnetization augmentation part 24.2794511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 3.5403 2.5959 1.8871 1.2717 1.2717 0.9971 0.9971 0.9727 0.9458 0.9458 free energy = -0.499475482515E+03 energy without entropy= -0.499475482515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1121651E-04 (-0.1200843E-06) number of electron 320.0000012 magnetization augmentation part 24.2794357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6240 4.5758 2.5753 2.0008 1.4419 1.4419 0.8997 0.9679 0.9993 0.9993 0.9808 0.9808 free energy = -0.499475493731E+03 energy without entropy= -0.499475493731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 448( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7104951E-05 (-0.5787757E-07) number of electron 320.0000012 magnetization augmentation part 24.2794357 magnetization free energy = -0.499475500836E+03 energy without entropy= -0.499475500836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6940 2 -41.6940 3 -44.7032 4 -44.7032 5-100.1366 6 -96.2187 7-100.1366 8 -96.2187 9 -79.8877 10 -75.8631 11 -79.8877 12 -75.8631 13 -80.2504 14 -75.5429 15 -80.2504 16 -75.5429 17 -79.4685 18 -76.2730 19 -79.4685 20 -76.2730 21 -79.8331 22 -76.1253 23 -79.8331 24 -76.1253 25 -78.5476 26 -77.2053 27 -78.5476 28 -77.2053 29 -78.5797 30 -76.7075 31 -78.5797 32 -76.7075 33 -77.5512 34 -77.3775 35 -77.5512 36 -77.3775 37 -80.8144 38 -80.7298 39 -80.8144 40 -80.7298 41 -80.7483 42 -80.6804 43 -80.7483 44 -80.6804 45 -81.5657 46 -79.9480 47 -81.5657 48 -79.9480 49 -42.5198 50 -39.4465 51 -42.5198 52 -39.4465 53 -42.2958 54 -40.7324 55 -42.2958 56 -40.7324 57 -42.2988 58 -40.0002 59 -42.2988 60 -40.0002 61 -42.1580 62 -39.8771 63 -42.1580 64 -39.8771 65 -41.4154 66 -39.7556 67 -41.4154 68 -39.7556 69 -39.9549 70 -41.0853 71 -39.9549 72 -41.0853 73 -43.7364 74 -44.1947 75 -43.7364 76 -44.1947 77 -44.2164 78 -44.0903 79 -44.2164 80 -44.0903 81 -44.1289 82 -44.1357 83 -44.1289 84 -44.1357 85 -43.5362 86 -44.1573 87 -43.5362 88 -44.1573 89 -45.3399 90 -43.3672 91 -45.3399 92 -43.3672 93 -45.3759 94 -43.2563 95 -45.3759 96 -43.2563 E-fermi : -1.8499 XC(G=0): -4.2234 alpha+bet : -3.1374 Fermi energy: -1.8499423044 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5926 2.00000 2 -28.5741 2.00000 3 -26.2700 2.00000 4 -26.2561 2.00000 5 -25.7521 2.00000 6 -25.6558 2.00000 7 -25.5656 2.00000 8 -25.4844 2.00000 9 -25.4828 2.00000 10 -25.2436 2.00000 11 -25.1248 2.00000 12 -25.0798 2.00000 13 -24.6770 2.00000 14 -24.6664 2.00000 15 -24.6653 2.00000 16 -24.6434 2.00000 17 -24.4357 2.00000 18 -24.4182 2.00000 19 -24.3960 2.00000 20 -24.3756 2.00000 21 -24.2075 2.00000 22 -24.1090 2.00000 23 -23.3556 2.00000 24 -23.3286 2.00000 25 -23.2537 2.00000 26 -23.2499 2.00000 27 -22.1854 2.00000 28 -22.1854 2.00000 29 -21.8891 2.00000 30 -21.8877 2.00000 31 -21.7687 2.00000 32 -21.6865 2.00000 33 -21.4038 2.00000 34 -21.2833 2.00000 35 -20.5942 2.00000 36 -20.5122 2.00000 37 -20.4810 2.00000 38 -20.4440 2.00000 39 -20.2737 2.00000 40 -20.2083 2.00000 41 -14.8967 2.00000 42 -14.5130 2.00000 43 -14.0966 2.00000 44 -14.0607 2.00000 45 -13.9042 2.00000 46 -13.7931 2.00000 47 -13.5302 2.00000 48 -13.2055 2.00000 49 -12.9771 2.00000 50 -12.8697 2.00000 51 -12.8674 2.00000 52 -12.8509 2.00000 53 -12.6563 2.00000 54 -12.6193 2.00000 55 -12.0706 2.00000 56 -11.9095 2.00000 57 -11.8650 2.00000 58 -11.6986 2.00000 59 -11.6567 2.00000 60 -11.2989 2.00000 61 -11.2399 2.00000 62 -11.2335 2.00000 63 -11.1355 2.00000 64 -10.9913 2.00000 65 -10.8795 2.00000 66 -10.8421 2.00000 67 -10.7766 2.00000 68 -10.6992 2.00000 69 -10.5973 2.00000 70 -10.5592 2.00000 71 -10.4038 2.00000 72 -10.3412 2.00000 73 -10.2449 2.00000 74 -10.1164 2.00000 75 -10.0786 2.00000 76 -10.0591 2.00000 77 -10.0473 2.00000 78 -9.8233 2.00000 79 -9.7927 2.00000 80 -9.7607 2.00000 81 -9.6919 2.00000 82 -9.6785 2.00000 83 -9.6392 2.00000 84 -9.5337 2.00000 85 -9.2171 2.00000 86 -8.9102 2.00000 87 -8.8431 2.00000 88 -8.6968 2.00000 89 -8.5691 2.00000 90 -8.5352 2.00000 91 -8.4922 2.00000 92 -8.4012 2.00000 93 -8.3857 2.00000 94 -8.3279 2.00000 95 -8.3156 2.00000 96 -8.2613 2.00000 97 -8.1739 2.00000 98 -8.1011 2.00000 99 -8.0467 2.00000 100 -8.0362 2.00000 101 -8.0060 2.00000 102 -7.9712 2.00000 103 -7.9535 2.00000 104 -7.9362 2.00000 105 -7.8897 2.00000 106 -7.8729 2.00000 107 -7.8013 2.00000 108 -7.8002 2.00000 109 -7.7622 2.00000 110 -7.6032 2.00000 111 -7.5948 2.00000 112 -7.5629 2.00000 113 -7.5417 2.00000 114 -7.3861 2.00000 115 -7.3082 2.00000 116 -7.0494 2.00000 117 -6.9640 2.00000 118 -6.8885 2.00000 119 -6.8634 2.00000 120 -6.8249 2.00000 121 -6.7554 2.00000 122 -6.7210 2.00000 123 -6.6032 2.00000 124 -6.6013 2.00000 125 -6.4212 2.00000 126 -6.4119 2.00000 127 -6.3059 2.00000 128 -6.2868 2.00000 129 -6.2401 2.00000 130 -6.1843 2.00000 131 -6.1002 2.00000 132 -6.0414 2.00000 133 -5.4860 2.00000 134 -5.4304 2.00000 135 -5.3741 2.00000 136 -5.2854 2.00000 137 -5.1411 2.00000 138 -5.0644 2.00000 139 -4.9726 2.00000 140 -4.8196 2.00000 141 -4.6202 2.00000 142 -4.5993 2.00000 143 -4.5503 2.00000 144 -4.3944 2.00000 145 -4.3932 2.00000 146 -4.3177 2.00000 147 -4.0718 2.00000 148 -4.0498 2.00000 149 -3.9938 2.00000 150 -3.9705 2.00000 151 -3.8810 2.00000 152 -3.8582 2.00000 153 -3.6185 2.00000 154 -3.5148 2.00000 155 -2.5996 2.00000 156 -2.5546 2.00000 157 -2.4220 2.00000 158 -2.3154 2.00000 159 -2.1443 2.00000 160 -2.1297 2.00000 161 -1.4062 0.00000 162 -0.1231 0.00000 163 0.0889 0.00000 164 0.5100 0.00000 165 1.0774 0.00000 166 1.3144 0.00000 167 1.7430 0.00000 168 1.8615 0.00000 169 1.9520 0.00000 170 2.0124 0.00000 171 2.0927 0.00000 172 2.3515 0.00000 173 2.4488 0.00000 174 2.4596 0.00000 175 2.6225 0.00000 176 2.7889 0.00000 177 2.8779 0.00000 178 2.8993 0.00000 179 2.9427 0.00000 180 3.0055 0.00000 181 3.0177 0.00000 182 3.2069 0.00000 183 3.2670 0.00000 184 3.3235 0.00000 185 3.4106 0.00000 186 3.4542 0.00000 187 3.6186 0.00000 188 3.7055 0.00000 189 3.7829 0.00000 190 3.8029 0.00000 191 3.8736 0.00000 192 3.9958 0.00000 193 4.1029 0.00000 194 4.1046 0.00000 195 4.2008 0.00000 196 4.2049 0.00000 197 4.2755 0.00000 198 4.4448 0.00000 199 4.4780 0.00000 200 4.5642 0.00000 201 4.7664 0.00000 202 5.0624 0.00000 203 5.0819 0.00000 204 5.1053 0.00000 205 5.1473 0.00000 206 5.1846 0.00000 207 5.1892 0.00000 208 5.2776 0.00000 209 5.3654 0.00000 210 5.3767 0.00000 211 5.4069 0.00000 212 5.4458 0.00000 213 5.5088 0.00000 214 5.5562 0.00000 215 5.5824 0.00000 216 5.6372 0.00000 217 5.6805 0.00000 218 5.7587 0.00000 219 5.7953 0.00000 220 5.8001 0.00000 221 5.8001 0.00000 222 5.9170 0.00000 223 5.9862 0.00000 224 6.0073 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5859 2.00000 2 -28.5767 2.00000 3 -26.2658 2.00000 4 -26.2588 2.00000 5 -25.7353 2.00000 6 -25.6905 2.00000 7 -25.5402 2.00000 8 -25.5021 2.00000 9 -25.4326 2.00000 10 -25.3141 2.00000 11 -25.1194 2.00000 12 -25.0972 2.00000 13 -24.7202 2.00000 14 -24.7085 2.00000 15 -24.6590 2.00000 16 -24.6481 2.00000 17 -24.5016 2.00000 18 -24.4842 2.00000 19 -24.2740 2.00000 20 -24.2442 2.00000 21 -24.1842 2.00000 22 -24.1102 2.00000 23 -23.3508 2.00000 24 -23.3374 2.00000 25 -23.2517 2.00000 26 -23.2501 2.00000 27 -22.1813 2.00000 28 -22.1806 2.00000 29 -21.9371 2.00000 30 -21.9323 2.00000 31 -21.7111 2.00000 32 -21.6721 2.00000 33 -21.3627 2.00000 34 -21.3050 2.00000 35 -20.5709 2.00000 36 -20.5254 2.00000 37 -20.4819 2.00000 38 -20.4675 2.00000 39 -20.2547 2.00000 40 -20.2220 2.00000 41 -14.8651 2.00000 42 -14.6912 2.00000 43 -14.0892 2.00000 44 -14.0690 2.00000 45 -13.9083 2.00000 46 -13.8408 2.00000 47 -13.3910 2.00000 48 -13.2942 2.00000 49 -13.1209 2.00000 50 -13.1013 2.00000 51 -12.8322 2.00000 52 -12.8068 2.00000 53 -12.6067 2.00000 54 -12.5453 2.00000 55 -12.0064 2.00000 56 -11.9872 2.00000 57 -11.6478 2.00000 58 -11.5563 2.00000 59 -11.5538 2.00000 60 -11.3215 2.00000 61 -11.2447 2.00000 62 -11.2223 2.00000 63 -11.0699 2.00000 64 -10.9793 2.00000 65 -10.8976 2.00000 66 -10.8962 2.00000 67 -10.8056 2.00000 68 -10.6768 2.00000 69 -10.5614 2.00000 70 -10.5265 2.00000 71 -10.3186 2.00000 72 -10.2889 2.00000 73 -10.1572 2.00000 74 -10.1272 2.00000 75 -10.1021 2.00000 76 -10.0767 2.00000 77 -10.0575 2.00000 78 -10.0032 2.00000 79 -9.7645 2.00000 80 -9.7427 2.00000 81 -9.7082 2.00000 82 -9.6485 2.00000 83 -9.5876 2.00000 84 -9.5036 2.00000 85 -9.1812 2.00000 86 -8.9647 2.00000 87 -8.8628 2.00000 88 -8.7389 2.00000 89 -8.6210 2.00000 90 -8.5815 2.00000 91 -8.3992 2.00000 92 -8.3807 2.00000 93 -8.3489 2.00000 94 -8.3273 2.00000 95 -8.2706 2.00000 96 -8.2608 2.00000 97 -8.2074 2.00000 98 -8.1457 2.00000 99 -8.1007 2.00000 100 -8.0669 2.00000 101 -8.0554 2.00000 102 -8.0233 2.00000 103 -8.0074 2.00000 104 -7.9432 2.00000 105 -7.8969 2.00000 106 -7.8409 2.00000 107 -7.8046 2.00000 108 -7.7292 2.00000 109 -7.6876 2.00000 110 -7.6471 2.00000 111 -7.5961 2.00000 112 -7.5921 2.00000 113 -7.5432 2.00000 114 -7.5418 2.00000 115 -7.2252 2.00000 116 -7.1392 2.00000 117 -6.9285 2.00000 118 -6.9226 2.00000 119 -6.8524 2.00000 120 -6.7875 2.00000 121 -6.7687 2.00000 122 -6.7477 2.00000 123 -6.5227 2.00000 124 -6.5188 2.00000 125 -6.4368 2.00000 126 -6.4064 2.00000 127 -6.3623 2.00000 128 -6.2661 2.00000 129 -6.2524 2.00000 130 -6.2363 2.00000 131 -6.1544 2.00000 132 -6.1326 2.00000 133 -5.5140 2.00000 134 -5.4784 2.00000 135 -5.3584 2.00000 136 -5.2934 2.00000 137 -5.0957 2.00000 138 -5.0583 2.00000 139 -4.9253 2.00000 140 -4.8671 2.00000 141 -4.6201 2.00000 142 -4.6077 2.00000 143 -4.4927 2.00000 144 -4.4313 2.00000 145 -4.4065 2.00000 146 -4.3782 2.00000 147 -4.0934 2.00000 148 -4.0895 2.00000 149 -3.9651 2.00000 150 -3.9359 2.00000 151 -3.8804 2.00000 152 -3.8775 2.00000 153 -3.5855 2.00000 154 -3.5326 2.00000 155 -2.5755 2.00000 156 -2.5547 2.00000 157 -2.3931 2.00000 158 -2.3401 2.00000 159 -2.1470 2.00000 160 -2.1402 2.00000 161 -1.0363 0.00000 162 -0.2900 0.00000 163 0.4264 0.00000 164 0.6428 0.00000 165 0.7856 0.00000 166 1.3403 0.00000 167 1.4813 0.00000 168 1.7196 0.00000 169 1.8886 0.00000 170 2.0129 0.00000 171 2.1936 0.00000 172 2.3639 0.00000 173 2.4594 0.00000 174 2.5362 0.00000 175 2.5785 0.00000 176 2.6976 0.00000 177 2.8567 0.00000 178 2.9456 0.00000 179 3.0076 0.00000 180 3.0876 0.00000 181 3.1061 0.00000 182 3.1680 0.00000 183 3.3397 0.00000 184 3.3542 0.00000 185 3.4499 0.00000 186 3.4696 0.00000 187 3.5358 0.00000 188 3.5458 0.00000 189 3.7660 0.00000 190 3.9151 0.00000 191 3.9537 0.00000 192 4.0173 0.00000 193 4.2560 0.00000 194 4.2593 0.00000 195 4.3305 0.00000 196 4.3903 0.00000 197 4.4043 0.00000 198 4.4632 0.00000 199 4.6392 0.00000 200 4.6471 0.00000 201 4.7356 0.00000 202 4.7870 0.00000 203 4.8757 0.00000 204 5.0043 0.00000 205 5.0347 0.00000 206 5.1226 0.00000 207 5.1230 0.00000 208 5.2350 0.00000 209 5.2639 0.00000 210 5.3238 0.00000 211 5.3757 0.00000 212 5.3971 0.00000 213 5.5528 0.00000 214 5.5786 0.00000 215 5.6705 0.00000 216 5.6820 0.00000 217 5.7495 0.00000 218 5.7750 0.00000 219 5.8174 0.00000 220 5.8178 0.00000 221 5.8484 0.00000 222 5.8787 0.00000 223 5.9762 0.00000 224 6.0318 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5834 2.00000 2 -28.5834 2.00000 3 -26.2628 2.00000 4 -26.2628 2.00000 5 -25.6999 2.00000 6 -25.6999 2.00000 7 -25.5857 2.00000 8 -25.5857 2.00000 9 -25.2752 2.00000 10 -25.2752 2.00000 11 -25.1397 2.00000 12 -25.1397 2.00000 13 -24.6697 2.00000 14 -24.6697 2.00000 15 -24.6544 2.00000 16 -24.6544 2.00000 17 -24.4255 2.00000 18 -24.4255 2.00000 19 -24.3867 2.00000 20 -24.3867 2.00000 21 -24.1545 2.00000 22 -24.1545 2.00000 23 -23.3425 2.00000 24 -23.3425 2.00000 25 -23.2519 2.00000 26 -23.2519 2.00000 27 -22.1854 2.00000 28 -22.1854 2.00000 29 -21.8893 2.00000 30 -21.8893 2.00000 31 -21.7270 2.00000 32 -21.7270 2.00000 33 -21.3476 2.00000 34 -21.3476 2.00000 35 -20.5506 2.00000 36 -20.5506 2.00000 37 -20.4591 2.00000 38 -20.4591 2.00000 39 -20.2424 2.00000 40 -20.2424 2.00000 41 -14.7550 2.00000 42 -14.7550 2.00000 43 -14.0719 2.00000 44 -14.0719 2.00000 45 -13.6816 2.00000 46 -13.6816 2.00000 47 -13.5107 2.00000 48 -13.5107 2.00000 49 -12.9410 2.00000 50 -12.9410 2.00000 51 -12.8265 2.00000 52 -12.8265 2.00000 53 -12.6866 2.00000 54 -12.6866 2.00000 55 -11.9471 2.00000 56 -11.9471 2.00000 57 -11.7227 2.00000 58 -11.7227 2.00000 59 -11.5353 2.00000 60 -11.5353 2.00000 61 -11.2427 2.00000 62 -11.2427 2.00000 63 -11.0346 2.00000 64 -11.0346 2.00000 65 -10.8752 2.00000 66 -10.8752 2.00000 67 -10.7921 2.00000 68 -10.7921 2.00000 69 -10.5658 2.00000 70 -10.5658 2.00000 71 -10.3670 2.00000 72 -10.3670 2.00000 73 -10.1461 2.00000 74 -10.1461 2.00000 75 -10.0963 2.00000 76 -10.0963 2.00000 77 -9.8710 2.00000 78 -9.8710 2.00000 79 -9.8043 2.00000 80 -9.8043 2.00000 81 -9.6877 2.00000 82 -9.6877 2.00000 83 -9.6146 2.00000 84 -9.6146 2.00000 85 -9.0510 2.00000 86 -9.0510 2.00000 87 -8.7335 2.00000 88 -8.7335 2.00000 89 -8.5496 2.00000 90 -8.5496 2.00000 91 -8.4839 2.00000 92 -8.4839 2.00000 93 -8.3336 2.00000 94 -8.3336 2.00000 95 -8.2652 2.00000 96 -8.2652 2.00000 97 -8.1797 2.00000 98 -8.1797 2.00000 99 -8.0513 2.00000 100 -8.0513 2.00000 101 -8.0255 2.00000 102 -8.0255 2.00000 103 -7.8933 2.00000 104 -7.8933 2.00000 105 -7.8267 2.00000 106 -7.8267 2.00000 107 -7.7791 2.00000 108 -7.7791 2.00000 109 -7.7182 2.00000 110 -7.7182 2.00000 111 -7.5687 2.00000 112 -7.5687 2.00000 113 -7.5347 2.00000 114 -7.5347 2.00000 115 -7.2022 2.00000 116 -7.2022 2.00000 117 -6.9388 2.00000 118 -6.9388 2.00000 119 -6.8618 2.00000 120 -6.8618 2.00000 121 -6.7486 2.00000 122 -6.7486 2.00000 123 -6.5220 2.00000 124 -6.5220 2.00000 125 -6.3824 2.00000 126 -6.3824 2.00000 127 -6.2918 2.00000 128 -6.2918 2.00000 129 -6.2567 2.00000 130 -6.2567 2.00000 131 -6.0776 2.00000 132 -6.0776 2.00000 133 -5.4375 2.00000 134 -5.4375 2.00000 135 -5.3320 2.00000 136 -5.3320 2.00000 137 -5.1100 2.00000 138 -5.1100 2.00000 139 -4.8845 2.00000 140 -4.8845 2.00000 141 -4.5931 2.00000 142 -4.5931 2.00000 143 -4.4493 2.00000 144 -4.4493 2.00000 145 -4.4056 2.00000 146 -4.4056 2.00000 147 -4.0825 2.00000 148 -4.0825 2.00000 149 -3.9465 2.00000 150 -3.9465 2.00000 151 -3.8961 2.00000 152 -3.8961 2.00000 153 -3.5640 2.00000 154 -3.5640 2.00000 155 -2.5700 2.00000 156 -2.5700 2.00000 157 -2.3683 2.00000 158 -2.3683 2.00000 159 -2.1420 2.00000 160 -2.1420 2.00000 161 -0.9550 0.00000 162 -0.9550 0.00000 163 0.4829 0.00000 164 0.4829 0.00000 165 1.3378 0.00000 166 1.3378 0.00000 167 1.6251 0.00000 168 1.6251 0.00000 169 2.0080 0.00000 170 2.0080 0.00000 171 2.2535 0.00000 172 2.2535 0.00000 173 2.5602 0.00000 174 2.5602 0.00000 175 2.6592 0.00000 176 2.6592 0.00000 177 2.8855 0.00000 178 2.8855 0.00000 179 2.9683 0.00000 180 2.9683 0.00000 181 3.0996 0.00000 182 3.0996 0.00000 183 3.2198 0.00000 184 3.2198 0.00000 185 3.4672 0.00000 186 3.4672 0.00000 187 3.5688 0.00000 188 3.5688 0.00000 189 3.7374 0.00000 190 3.7374 0.00000 191 3.8921 0.00000 192 3.8921 0.00000 193 4.2866 0.00000 194 4.2866 0.00000 195 4.3743 0.00000 196 4.3743 0.00000 197 4.4528 0.00000 198 4.4528 0.00000 199 4.6047 0.00000 200 4.6047 0.00000 201 4.8379 0.00000 202 4.8379 0.00000 203 4.9033 0.00000 204 4.9033 0.00000 205 4.9990 0.00000 206 4.9990 0.00000 207 5.2171 0.00000 208 5.2171 0.00000 209 5.3085 0.00000 210 5.3085 0.00000 211 5.4421 0.00000 212 5.4421 0.00000 213 5.4988 0.00000 214 5.4988 0.00000 215 5.5998 0.00000 216 5.5998 0.00000 217 5.7612 0.00000 218 5.7612 0.00000 219 5.9052 0.00000 220 5.9052 0.00000 221 5.9586 0.00000 222 5.9586 0.00000 223 6.0575 0.00000 224 6.0575 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5814 2.00000 2 -28.5812 2.00000 3 -26.2630 2.00000 4 -26.2611 2.00000 5 -25.6953 2.00000 6 -25.6810 2.00000 7 -25.6122 2.00000 8 -25.5979 2.00000 9 -25.2641 2.00000 10 -25.2572 2.00000 11 -25.1739 2.00000 12 -25.1445 2.00000 13 -24.7315 2.00000 14 -24.7175 2.00000 15 -24.6549 2.00000 16 -24.6523 2.00000 17 -24.4982 2.00000 18 -24.4809 2.00000 19 -24.2646 2.00000 20 -24.2560 2.00000 21 -24.1441 2.00000 22 -24.1400 2.00000 23 -23.3491 2.00000 24 -23.3383 2.00000 25 -23.2525 2.00000 26 -23.2504 2.00000 27 -22.1817 2.00000 28 -22.1806 2.00000 29 -21.9462 2.00000 30 -21.9289 2.00000 31 -21.7035 2.00000 32 -21.6671 2.00000 33 -21.3633 2.00000 34 -21.3102 2.00000 35 -20.5745 2.00000 36 -20.5275 2.00000 37 -20.4773 2.00000 38 -20.4674 2.00000 39 -20.2602 2.00000 40 -20.2159 2.00000 41 -14.8049 2.00000 42 -14.7883 2.00000 43 -14.0769 2.00000 44 -14.0693 2.00000 45 -13.7944 2.00000 46 -13.7749 2.00000 47 -13.4455 2.00000 48 -13.4434 2.00000 49 -13.1256 2.00000 50 -13.0906 2.00000 51 -12.8388 2.00000 52 -12.8260 2.00000 53 -12.5924 2.00000 54 -12.5660 2.00000 55 -11.9124 2.00000 56 -11.8200 2.00000 57 -11.7284 2.00000 58 -11.7063 2.00000 59 -11.5079 2.00000 60 -11.3361 2.00000 61 -11.2842 2.00000 62 -11.1626 2.00000 63 -11.0482 2.00000 64 -11.0034 2.00000 65 -10.9267 2.00000 66 -10.8697 2.00000 67 -10.8290 2.00000 68 -10.7045 2.00000 69 -10.6160 2.00000 70 -10.4237 2.00000 71 -10.3286 2.00000 72 -10.2293 2.00000 73 -10.1481 2.00000 74 -10.1471 2.00000 75 -10.0925 2.00000 76 -10.0663 2.00000 77 -10.0417 2.00000 78 -10.0060 2.00000 79 -9.7513 2.00000 80 -9.7503 2.00000 81 -9.6954 2.00000 82 -9.6659 2.00000 83 -9.5934 2.00000 84 -9.5672 2.00000 85 -9.1335 2.00000 86 -9.0928 2.00000 87 -8.7836 2.00000 88 -8.7788 2.00000 89 -8.6629 2.00000 90 -8.5974 2.00000 91 -8.3926 2.00000 92 -8.3719 2.00000 93 -8.3325 2.00000 94 -8.3064 2.00000 95 -8.2839 2.00000 96 -8.2379 2.00000 97 -8.2208 2.00000 98 -8.1790 2.00000 99 -8.1377 2.00000 100 -8.1161 2.00000 101 -8.0346 2.00000 102 -8.0179 2.00000 103 -7.9139 2.00000 104 -7.8990 2.00000 105 -7.8278 2.00000 106 -7.8175 2.00000 107 -7.7741 2.00000 108 -7.7107 2.00000 109 -7.7008 2.00000 110 -7.6451 2.00000 111 -7.6322 2.00000 112 -7.5832 2.00000 113 -7.5537 2.00000 114 -7.5056 2.00000 115 -7.2975 2.00000 116 -7.1320 2.00000 117 -7.0548 2.00000 118 -6.9111 2.00000 119 -6.8420 2.00000 120 -6.7860 2.00000 121 -6.7689 2.00000 122 -6.7249 2.00000 123 -6.5549 2.00000 124 -6.4566 2.00000 125 -6.4515 2.00000 126 -6.3864 2.00000 127 -6.3815 2.00000 128 -6.2947 2.00000 129 -6.2444 2.00000 130 -6.2396 2.00000 131 -6.1417 2.00000 132 -6.1357 2.00000 133 -5.5382 2.00000 134 -5.4436 2.00000 135 -5.3470 2.00000 136 -5.2830 2.00000 137 -5.0835 2.00000 138 -5.0689 2.00000 139 -4.9390 2.00000 140 -4.8821 2.00000 141 -4.6234 2.00000 142 -4.5637 2.00000 143 -4.5198 2.00000 144 -4.4625 2.00000 145 -4.3905 2.00000 146 -4.3773 2.00000 147 -4.0841 2.00000 148 -4.0777 2.00000 149 -3.9848 2.00000 150 -3.9289 2.00000 151 -3.8885 2.00000 152 -3.8827 2.00000 153 -3.5765 2.00000 154 -3.5311 2.00000 155 -2.5778 2.00000 156 -2.5572 2.00000 157 -2.4111 2.00000 158 -2.3191 2.00000 159 -2.1576 2.00000 160 -2.1258 2.00000 161 -0.6871 0.00000 162 -0.6651 0.00000 163 0.3392 0.00000 164 0.4091 0.00000 165 1.0705 0.00000 166 1.1033 0.00000 167 1.6124 0.00000 168 1.7792 0.00000 169 2.0579 0.00000 170 2.1066 0.00000 171 2.2533 0.00000 172 2.4032 0.00000 173 2.4457 0.00000 174 2.5369 0.00000 175 2.7391 0.00000 176 2.7461 0.00000 177 2.8169 0.00000 178 2.9227 0.00000 179 3.0534 0.00000 180 3.1043 0.00000 181 3.1238 0.00000 182 3.1578 0.00000 183 3.2776 0.00000 184 3.3528 0.00000 185 3.3896 0.00000 186 3.5003 0.00000 187 3.5232 0.00000 188 3.5856 0.00000 189 3.6530 0.00000 190 3.7196 0.00000 191 3.9602 0.00000 192 3.9923 0.00000 193 4.1577 0.00000 194 4.1665 0.00000 195 4.2957 0.00000 196 4.4082 0.00000 197 4.5407 0.00000 198 4.5450 0.00000 199 4.6585 0.00000 200 4.6827 0.00000 201 4.7921 0.00000 202 4.8074 0.00000 203 4.8648 0.00000 204 4.9140 0.00000 205 4.9265 0.00000 206 5.0004 0.00000 207 5.1219 0.00000 208 5.1559 0.00000 209 5.1681 0.00000 210 5.3352 0.00000 211 5.4382 0.00000 212 5.4579 0.00000 213 5.5379 0.00000 214 5.5608 0.00000 215 5.5889 0.00000 216 5.6162 0.00000 217 5.6283 0.00000 218 5.7201 0.00000 219 5.7713 0.00000 220 5.8146 0.00000 221 5.8454 0.00000 222 5.8982 0.00000 223 5.9064 0.00000 224 5.9406 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.006 -0.004 9.687 30.981 -0.003 0.010 -0.008 -0.005 0.022 -0.017 -0.001 -0.003 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.344 0.002 -0.002 -0.008 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.005 10.343 -0.001 -0.001 14.566 -0.001 -0.002 0.006 0.022 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.004 -0.017 -0.001 0.002 10.342 -0.002 0.003 14.565 -0.001 -0.001 -0.005 0.001 -0.000 -0.005 0.001 -0.001 -0.001 -0.001 0.007 -0.002 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.008 0.002 0.001 0.009 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.007 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.887 -0.041 0.008 -0.037 0.023 -0.001 0.005 -0.004 0.006 0.015 -0.010 -0.018 0.017 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.008 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.000 -0.002 -0.004 -0.001 -0.003 -0.013 -0.037 0.001 0.008 0.097 -0.010 -0.001 -0.011 0.001 -0.004 0.001 0.002 0.014 -0.005 0.023 -0.002 0.003 -0.010 0.114 -0.000 0.001 -0.012 -0.009 -0.002 0.007 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.005 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.002 -0.004 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.007 0.015 -0.001 -0.004 0.001 -0.002 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.001 0.002 0.007 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.005 0.008 -0.018 0.001 -0.003 0.014 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.005 0.043 -0.011 0.017 -0.001 -0.013 -0.005 0.006 0.001 0.001 -0.001 0.007 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288650 Edisp (eV): -5.37731 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80320.11745 80799.61959-87332.43168 -359.15688 348.71141 353.38283 Hartree 85093.16696 85448.42226-79522.60030 -204.45552 162.61284 214.91800 E(xc) -1470.88221 -1470.14361 -1473.57195 -0.75106 0.98571 0.96890 Local ************************162490.12325 538.25250 -471.16103 -541.81114 n-local -843.01143 -834.16834 -857.65841 -2.18298 -0.06177 0.81680 augment 207.54595 208.19736 219.90150 1.61504 -2.64209 -1.59625 Kinetic 6077.17995 6071.84674 6266.56363 26.38447 -38.21886 -27.16666 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84532 -6.72439 -5.98007 0.14519 -0.07945 -0.03085 ------------------------------------------------------------------------------------- Total 3.25145 0.77869 -2.91539 -0.14925 0.14674 -0.51837 in kB 2.80666 0.67216 -2.51657 -0.12883 0.12667 -0.44746 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.439E+01 -.114E+00 0.148E+03 -.352E+01 0.405E+00 -.149E+03 -.813E+00 -.315E+00 0.126E+01 0.229E-04 0.128E-04 0.186E-03 0.439E+01 -.114E+00 0.148E+03 -.352E+01 0.405E+00 -.149E+03 -.813E+00 -.315E+00 0.126E+01 0.229E-04 0.128E-04 0.186E-03 -.293E+01 0.114E+01 -.285E+03 0.275E+01 -.176E+01 0.284E+03 0.184E+00 0.592E+00 0.106E+01 0.237E-04 -.623E-05 -.161E-03 -.293E+01 0.114E+01 -.285E+03 0.275E+01 -.176E+01 0.284E+03 0.184E+00 0.592E+00 0.106E+01 0.237E-04 -.623E-05 -.161E-03 -.403E+01 -.275E+01 -.294E+03 0.325E+01 0.451E+01 0.288E+03 0.827E+00 -.178E+01 0.585E+01 -.234E-04 -.236E-04 -.185E-03 0.166E+01 0.482E+01 0.997E+03 -.270E+01 -.758E+01 -.100E+04 0.996E+00 0.277E+01 0.535E+01 0.375E-04 0.234E-03 0.209E-03 -.403E+01 -.275E+01 -.294E+03 0.325E+01 0.451E+01 0.288E+03 0.827E+00 -.178E+01 0.585E+01 -.234E-04 -.236E-04 -.185E-03 0.166E+01 0.482E+01 0.997E+03 -.270E+01 -.758E+01 -.100E+04 0.996E+00 0.277E+01 0.535E+01 0.375E-04 0.234E-03 0.209E-03 -.188E+03 0.115E+03 -.202E+03 0.224E+03 -.138E+03 0.193E+03 -.359E+02 0.221E+02 0.861E+01 -.274E-04 -.670E-04 -.158E-03 0.208E+03 -.134E+03 0.117E+04 -.241E+03 0.159E+03 -.120E+04 0.333E+02 -.244E+02 0.224E+02 0.104E-03 -.228E-04 -.129E-03 -.188E+03 0.115E+03 -.202E+03 0.224E+03 -.138E+03 0.193E+03 -.359E+02 0.221E+02 0.861E+01 -.274E-04 -.670E-04 -.158E-03 0.208E+03 -.134E+03 0.117E+04 -.241E+03 0.159E+03 -.120E+04 0.333E+02 -.244E+02 0.224E+02 0.104E-03 -.228E-04 -.129E-03 -.289E+01 -.838E+02 -.874E+03 0.354E+01 0.941E+02 0.905E+03 -.685E+00 -.103E+02 -.306E+02 -.894E-04 -.412E-04 -.344E-03 -.244E+02 0.239E+03 0.125E+04 0.293E+02 -.283E+03 -.128E+04 -.481E+01 0.430E+02 0.306E+02 0.148E-03 -.214E-04 0.206E-04 -.289E+01 -.838E+02 -.874E+03 0.354E+01 0.941E+02 0.905E+03 -.685E+00 -.103E+02 -.306E+02 -.894E-04 -.412E-04 -.344E-03 -.244E+02 0.239E+03 0.125E+04 0.293E+02 -.283E+03 -.128E+04 -.481E+01 0.430E+02 0.306E+02 0.148E-03 -.214E-04 0.206E-04 -.763E+01 -.209E+03 0.189E+02 0.894E+01 0.251E+03 -.485E+02 -.134E+01 -.418E+02 0.296E+02 -.503E-04 -.402E-04 -.109E-03 0.676E+02 0.968E+02 0.468E+03 -.741E+02 -.110E+03 -.438E+03 0.652E+01 0.133E+02 -.303E+02 0.199E-04 0.799E-04 0.735E-03 -.763E+01 -.209E+03 0.189E+02 0.894E+01 0.251E+03 -.485E+02 -.134E+01 -.418E+02 0.296E+02 -.503E-04 -.402E-04 -.109E-03 0.676E+02 0.968E+02 0.468E+03 -.741E+02 -.110E+03 -.438E+03 0.652E+01 0.133E+02 -.303E+02 0.199E-04 0.799E-04 0.735E-03 0.174E+03 0.138E+03 -.209E+03 -.209E+03 -.164E+03 0.199E+03 0.345E+02 0.259E+02 0.106E+02 -.335E-04 0.312E-04 -.243E-03 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.338E+02 -.208E+02 0.713E+01 0.239E-03 0.782E-04 0.214E-03 0.174E+03 0.138E+03 -.209E+03 -.209E+03 -.164E+03 0.199E+03 0.345E+02 0.259E+02 0.106E+02 -.335E-04 0.312E-04 -.243E-03 -.233E+03 -.109E+03 0.104E+04 0.267E+03 0.130E+03 -.104E+04 -.338E+02 -.208E+02 0.713E+01 0.239E-03 0.782E-04 0.214E-03 -.699E+01 -.168E+02 0.196E+03 -.722E+01 0.939E+01 -.231E+03 0.142E+02 0.737E+01 0.350E+02 0.654E-05 -.294E-04 0.319E-03 0.238E+02 0.206E+02 0.615E+03 -.158E+02 -.306E+02 -.586E+03 -.813E+01 0.100E+02 -.288E+02 0.716E-04 -.212E-04 0.538E-03 -.699E+01 -.168E+02 0.196E+03 -.722E+01 0.939E+01 -.231E+03 0.142E+02 0.737E+01 0.350E+02 0.654E-05 -.294E-04 0.319E-03 0.238E+02 0.206E+02 0.615E+03 -.158E+02 -.306E+02 -.586E+03 -.813E+01 0.100E+02 -.288E+02 0.716E-04 -.212E-04 0.538E-03 -.315E+02 0.468E+02 0.101E+03 0.644E+02 -.628E+02 -.804E+02 -.330E+02 0.159E+02 -.210E+02 0.626E-04 -.401E-04 0.248E-03 0.487E+02 -.539E+02 0.764E+03 -.739E+02 0.630E+02 -.756E+03 0.252E+02 -.912E+01 -.843E+01 -.291E-05 -.639E-05 0.501E-03 -.315E+02 0.468E+02 0.101E+03 0.644E+02 -.628E+02 -.804E+02 -.330E+02 0.159E+02 -.210E+02 0.626E-04 -.401E-04 0.248E-03 0.487E+02 -.539E+02 0.764E+03 -.739E+02 0.630E+02 -.756E+03 0.252E+02 -.912E+01 -.843E+01 -.291E-05 -.639E-05 0.501E-03 0.529E+02 -.297E+02 0.178E+03 -.749E+02 0.406E+02 -.150E+03 0.220E+02 -.110E+02 -.287E+02 0.130E-03 0.129E-03 0.589E-03 -.522E+02 -.137E+02 0.507E+03 0.380E+02 0.127E+01 -.480E+03 0.142E+02 0.125E+02 -.268E+02 0.770E-04 0.175E-04 0.661E-03 0.529E+02 -.297E+02 0.178E+03 -.749E+02 0.406E+02 -.150E+03 0.220E+02 -.110E+02 -.287E+02 0.130E-03 0.129E-03 0.589E-03 -.522E+02 -.137E+02 0.507E+03 0.380E+02 0.127E+01 -.480E+03 0.142E+02 0.125E+02 -.268E+02 0.770E-04 0.175E-04 0.661E-03 -.197E+01 -.361E+01 -.784E+03 -.152E+02 0.601E+01 0.812E+03 0.171E+02 -.236E+01 -.283E+02 -.407E-04 -.138E-05 -.289E-03 0.407E+02 -.235E+01 -.110E+04 -.602E+02 0.182E+02 0.113E+04 0.195E+02 -.159E+02 -.298E+02 -.102E-03 0.710E-04 -.588E-03 -.197E+01 -.361E+01 -.784E+03 -.152E+02 0.601E+01 0.812E+03 0.171E+02 -.236E+01 -.283E+02 -.407E-04 -.138E-05 -.289E-03 0.407E+02 -.235E+01 -.110E+04 -.602E+02 0.182E+02 0.113E+04 0.195E+02 -.159E+02 -.298E+02 -.102E-03 0.710E-04 -.588E-03 0.874E+00 -.172E+01 -.764E+03 0.159E+02 0.490E+01 0.791E+03 -.167E+02 -.314E+01 -.268E+02 -.418E-04 0.233E-04 -.371E-03 -.348E+02 0.114E+02 -.109E+04 0.563E+02 0.681E+01 0.112E+04 -.215E+02 -.182E+02 -.263E+02 0.819E-04 -.368E-05 -.682E-03 0.874E+00 -.172E+01 -.764E+03 0.159E+02 0.490E+01 0.791E+03 -.167E+02 -.314E+01 -.268E+02 -.418E-04 0.233E-04 -.371E-03 -.348E+02 0.114E+02 -.109E+04 0.563E+02 0.681E+01 0.112E+04 -.215E+02 -.182E+02 -.263E+02 0.819E-04 -.368E-05 -.682E-03 -.492E+02 -.118E+02 -.112E+04 0.855E+02 0.453E+01 0.110E+04 -.363E+02 0.727E+01 0.205E+02 0.627E-04 -.862E-04 -.821E-03 0.544E+01 -.770E+01 -.405E+03 -.407E+01 0.221E+02 0.430E+03 -.134E+01 -.144E+02 -.256E+02 0.155E-04 -.102E-04 -.176E-03 -.492E+02 -.118E+02 -.112E+04 0.855E+02 0.453E+01 0.110E+04 -.363E+02 0.727E+01 0.205E+02 0.627E-04 -.862E-04 -.821E-03 0.544E+01 -.770E+01 -.405E+03 -.407E+01 0.221E+02 0.430E+03 -.134E+01 -.144E+02 -.256E+02 0.155E-04 -.102E-04 -.176E-03 0.101E+02 -.552E+02 -.232E+02 -.121E+02 0.617E+02 0.281E+02 0.191E+01 -.652E+01 -.488E+01 -.229E-05 -.233E-05 0.220E-04 0.146E+01 0.124E+02 0.172E+03 0.389E+00 -.153E+02 -.177E+03 -.184E+01 0.293E+01 0.416E+01 0.935E-05 -.859E-05 0.430E-04 0.101E+02 -.552E+02 -.232E+02 -.121E+02 0.617E+02 0.281E+02 0.191E+01 -.652E+01 -.488E+01 -.229E-05 -.233E-05 0.220E-04 0.146E+01 0.124E+02 0.172E+03 0.389E+00 -.153E+02 -.177E+03 -.184E+01 0.293E+01 0.416E+01 0.935E-05 -.859E-05 0.430E-04 -.490E+02 0.272E+02 -.581E+01 0.551E+02 -.315E+02 0.929E+01 -.614E+01 0.424E+01 -.345E+01 -.102E-04 -.674E-05 0.277E-04 0.414E+02 -.242E+02 0.152E+03 -.467E+02 0.290E+02 -.156E+03 0.530E+01 -.488E+01 0.335E+01 -.141E-04 0.140E-04 0.666E-04 -.490E+02 0.272E+02 -.581E+01 0.551E+02 -.315E+02 0.929E+01 -.614E+01 0.424E+01 -.345E+01 -.102E-04 -.674E-05 0.277E-04 0.414E+02 -.242E+02 0.152E+03 -.467E+02 0.290E+02 -.156E+03 0.530E+01 -.488E+01 0.335E+01 -.141E-04 0.140E-04 0.666E-04 0.567E+02 0.429E+02 0.727E+02 -.625E+02 -.469E+02 -.769E+02 0.581E+01 0.405E+01 0.420E+01 0.742E-05 0.753E-05 0.871E-04 -.362E+02 -.233E+02 0.113E+03 0.425E+02 0.271E+02 -.112E+03 -.627E+01 -.385E+01 -.676E+00 -.131E-04 -.666E-05 0.918E-04 0.567E+02 0.429E+02 0.727E+02 -.625E+02 -.469E+02 -.769E+02 0.581E+01 0.405E+01 0.420E+01 0.742E-05 0.753E-05 0.871E-04 -.362E+02 -.233E+02 0.113E+03 0.425E+02 0.271E+02 -.112E+03 -.627E+01 -.385E+01 -.676E+00 -.131E-04 -.666E-05 0.918E-04 0.232E+02 -.612E+02 0.146E+02 -.258E+02 0.689E+02 -.144E+02 0.253E+01 -.766E+01 -.266E+00 0.513E-05 0.151E-04 0.368E-04 -.116E+02 0.257E+02 0.191E+03 0.125E+02 -.315E+02 -.195E+03 -.880E+00 0.579E+01 0.448E+01 0.724E-05 -.121E-04 0.420E-04 0.232E+02 -.612E+02 0.146E+02 -.258E+02 0.689E+02 -.144E+02 0.253E+01 -.766E+01 -.266E+00 0.513E-05 0.151E-04 0.368E-04 -.116E+02 0.257E+02 0.191E+03 0.125E+02 -.315E+02 -.195E+03 -.880E+00 0.579E+01 0.448E+01 0.724E-05 -.121E-04 0.420E-04 -.704E+02 -.140E+02 0.683E+02 0.778E+02 0.147E+02 -.708E+02 -.752E+01 -.668E+00 0.251E+01 -.302E-04 0.146E-05 0.108E-03 0.189E-01 -.350E+01 0.158E+03 -.314E+01 0.406E+01 -.163E+03 0.319E+01 -.536E+00 0.453E+01 0.204E-04 0.402E-05 0.921E-04 -.704E+02 -.140E+02 0.683E+02 0.778E+02 0.147E+02 -.708E+02 -.752E+01 -.668E+00 0.251E+01 -.302E-04 0.146E-05 0.108E-03 0.189E-01 -.350E+01 0.158E+03 -.314E+01 0.406E+01 -.163E+03 0.319E+01 -.536E+00 0.453E+01 0.204E-04 0.402E-05 0.921E-04 0.272E+02 0.255E+02 0.795E+02 -.292E+02 -.291E+02 -.830E+02 0.199E+01 0.370E+01 0.354E+01 0.245E-04 0.345E-04 0.133E-03 -.603E+02 -.327E+02 0.114E+03 0.671E+02 0.363E+02 -.115E+03 -.689E+01 -.367E+01 0.170E+01 -.408E-04 -.300E-04 0.105E-03 0.272E+02 0.255E+02 0.795E+02 -.292E+02 -.291E+02 -.830E+02 0.199E+01 0.370E+01 0.354E+01 0.245E-04 0.345E-04 0.133E-03 -.603E+02 -.327E+02 0.114E+03 0.671E+02 0.363E+02 -.115E+03 -.689E+01 -.367E+01 0.170E+01 -.408E-04 -.300E-04 0.105E-03 0.230E+01 -.195E+02 -.460E+02 -.342E+01 0.237E+02 0.405E+02 0.115E+01 -.418E+01 0.552E+01 0.130E-05 -.830E-05 -.321E-04 0.198E+02 0.606E+02 -.143E+03 -.204E+02 -.676E+02 0.140E+03 0.564E+00 0.703E+01 0.284E+01 -.181E-05 0.338E-04 -.861E-04 0.230E+01 -.195E+02 -.460E+02 -.342E+01 0.237E+02 0.405E+02 0.115E+01 -.418E+01 0.552E+01 0.130E-05 -.830E-05 -.321E-04 0.198E+02 0.606E+02 -.143E+03 -.204E+02 -.676E+02 0.140E+03 0.564E+00 0.703E+01 0.284E+01 -.181E-05 0.338E-04 -.861E-04 -.489E+02 0.153E+02 -.106E+03 0.551E+02 -.194E+02 0.105E+03 -.617E+01 0.411E+01 0.154E+01 -.203E-04 0.471E-05 -.501E-04 -.475E+02 -.201E+02 -.148E+03 0.537E+02 0.225E+02 0.145E+03 -.616E+01 -.242E+01 0.318E+01 -.205E-04 0.834E-06 -.927E-04 -.489E+02 0.153E+02 -.106E+03 0.551E+02 -.194E+02 0.105E+03 -.617E+01 0.411E+01 0.154E+01 -.203E-04 0.471E-05 -.501E-04 -.475E+02 -.201E+02 -.148E+03 0.537E+02 0.225E+02 0.145E+03 -.616E+01 -.242E+01 0.318E+01 -.205E-04 0.834E-06 -.927E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.196E+02 0.103E+03 0.605E+01 0.410E+01 0.141E+01 -.232E-04 -.141E-04 -.646E-04 0.509E+02 -.176E+02 -.148E+03 -.572E+02 0.198E+02 0.145E+03 0.638E+01 -.228E+01 0.326E+01 0.197E-04 -.156E-04 -.986E-04 0.474E+02 0.155E+02 -.105E+03 -.534E+02 -.196E+02 0.103E+03 0.605E+01 0.410E+01 0.141E+01 -.232E-04 -.141E-04 -.646E-04 0.509E+02 -.176E+02 -.148E+03 -.572E+02 0.198E+02 0.145E+03 0.638E+01 -.228E+01 0.326E+01 0.197E-04 -.156E-04 -.986E-04 -.353E+01 -.140E+02 -.424E+02 0.468E+01 0.178E+02 0.370E+02 -.120E+01 -.377E+01 0.541E+01 0.543E-05 0.268E-04 -.664E-04 -.134E+02 0.673E+02 -.158E+03 0.135E+02 -.748E+02 0.156E+03 -.138E+00 0.754E+01 0.190E+01 -.333E-05 0.109E-04 -.108E-03 -.353E+01 -.140E+02 -.424E+02 0.468E+01 0.178E+02 0.370E+02 -.120E+01 -.377E+01 0.541E+01 0.543E-05 0.268E-04 -.664E-04 -.134E+02 0.673E+02 -.158E+03 0.135E+02 -.748E+02 0.156E+03 -.138E+00 0.754E+01 0.190E+01 -.333E-05 0.109E-04 -.108E-03 0.394E+02 -.700E+02 -.190E+03 -.436E+02 0.771E+02 0.190E+03 0.422E+01 -.719E+01 0.249E+00 0.229E-04 -.302E-04 -.173E-03 0.394E+02 0.107E+02 -.238E+01 -.461E+02 -.123E+02 -.186E+01 0.665E+01 0.152E+01 0.422E+01 0.394E-05 -.503E-05 -.280E-04 0.394E+02 -.700E+02 -.190E+03 -.436E+02 0.771E+02 0.190E+03 0.422E+01 -.719E+01 0.249E+00 0.229E-04 -.302E-04 -.173E-03 0.394E+02 0.107E+02 -.238E+01 -.461E+02 -.123E+02 -.186E+01 0.665E+01 0.152E+01 0.422E+01 0.394E-05 -.503E-05 -.280E-04 0.317E+02 0.452E+02 -.247E+03 -.348E+02 -.501E+02 0.253E+03 0.321E+01 0.493E+01 -.601E+01 0.245E-04 0.312E-04 -.251E-03 -.328E+02 0.202E+02 -.727E+01 0.390E+02 -.227E+02 0.335E+01 -.628E+01 0.257E+01 0.390E+01 0.824E-05 0.246E-05 -.364E-04 0.317E+02 0.452E+02 -.247E+03 -.348E+02 -.501E+02 0.253E+03 0.321E+01 0.493E+01 -.601E+01 0.245E-04 0.312E-04 -.251E-03 -.328E+02 0.202E+02 -.727E+01 0.390E+02 -.227E+02 0.335E+01 -.628E+01 0.257E+01 0.390E+01 0.824E-05 0.246E-05 -.364E-04 ----------------------------------------------------------------------------------------------- 0.129E+02 0.156E+02 0.174E+03 0.192E-12 0.284E-13 -.306E-11 -.129E+02 -.156E+02 -.174E+03 0.134E-02 0.606E-03 -.530E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09414 -0.17553 15.17217 0.077671 -0.018272 -0.038548 3.51110 4.77476 15.17217 0.077671 -0.018272 -0.038548 6.83664 9.16275 21.22358 -0.003470 -0.031373 -0.015969 3.23140 4.21246 21.22358 -0.003470 -0.031373 -0.015969 3.18624 8.18081 18.99988 0.054314 -0.032332 -0.056415 3.99432 1.46897 12.72563 -0.035134 0.000496 0.068936 6.79148 3.23051 18.99988 0.054314 -0.032332 -0.056415 0.38908 6.41927 12.72563 -0.035134 0.000496 0.068936 0.82135 2.42318 18.82626 -0.021940 0.002196 -0.001592 6.50623 7.31494 12.29419 0.011090 -0.029567 -0.019140 4.42658 7.37347 18.82626 -0.021940 0.002196 -0.001592 2.90099 2.36464 12.29419 0.011090 -0.029567 -0.019140 3.21068 8.69772 20.48376 -0.038528 -0.019803 0.056399 4.13945 0.25992 11.94669 0.018313 -0.089554 0.005257 6.81592 3.74742 20.48376 -0.038528 -0.019803 0.056399 0.53421 5.21022 11.94669 0.018313 -0.089554 0.005257 3.14246 9.35725 18.16223 -0.015165 -0.001369 -0.019415 3.68434 1.03097 14.20022 -0.005016 0.031155 0.041995 6.74769 4.40696 18.16223 -0.015165 -0.001369 -0.019415 0.07910 5.98127 14.20022 -0.005016 0.031155 0.041995 2.00861 7.29177 18.85750 0.047312 0.057276 0.009767 5.27802 2.26034 12.80353 0.073772 0.020367 -0.002649 5.61384 2.34147 18.85750 0.047312 0.057276 0.009767 1.67279 7.21064 12.80353 0.073772 0.020367 -0.002649 1.22531 0.63173 16.59518 0.003568 -0.012570 -0.004200 5.59007 8.70618 14.17969 -0.062100 0.067291 -0.010303 4.83054 5.58202 16.59518 0.003568 -0.012570 -0.004200 1.98483 3.75588 14.17969 -0.062100 0.067291 -0.010303 1.91550 5.01770 16.62203 -0.087073 0.004603 -0.051043 4.98924 4.64539 13.85686 -0.089524 0.000460 0.039505 5.52074 0.06741 16.62203 -0.087073 0.004603 -0.051043 1.38401 9.59569 13.85686 -0.089524 0.000460 0.039505 0.65476 7.76112 15.93287 0.010820 -0.081774 -0.096626 6.82757 1.87612 14.75834 0.008312 0.035798 -0.075335 4.25999 2.81083 15.93287 0.010820 -0.081774 -0.096626 3.22234 6.82642 14.75834 0.008312 0.035798 -0.075335 1.18473 0.59572 20.69868 -0.069117 0.020689 0.013512 1.12588 7.84625 21.94865 0.014041 -0.024030 -0.007860 4.78997 5.54601 20.69868 -0.069117 0.020689 0.013512 4.73111 2.89595 21.94865 0.014041 -0.024030 -0.007860 1.63955 5.49683 20.66123 0.047188 0.022791 -0.040778 1.72626 2.96080 22.00267 -0.066505 0.002879 -0.039480 5.24479 0.54653 20.66123 0.047188 0.022791 -0.040778 5.33150 7.91109 22.00267 -0.066505 0.002879 -0.039480 3.14811 5.24246 23.10653 -0.018851 -0.013244 -0.000858 3.24572 3.39839 19.38884 0.025605 -0.014223 -0.019786 6.75335 0.29216 23.10653 -0.018851 -0.013244 -0.000858 6.85096 8.34868 19.38884 0.025605 -0.014223 -0.019786 1.01644 1.38096 17.17933 -0.029622 0.021507 0.000050 5.95655 8.13904 13.37619 0.016232 -0.023259 -0.019546 4.62168 6.33126 17.17933 -0.029622 0.021507 0.000050 2.35131 3.18874 13.37619 0.016232 -0.023259 -0.019546 1.95171 0.13985 17.02641 -0.014185 -0.018931 0.010649 4.93729 9.31632 13.75924 0.048756 -0.035761 -0.050018 5.55695 5.09014 17.02641 -0.014185 -0.018931 0.010649 1.33205 4.36603 13.75924 0.048756 -0.035761 -0.050018 1.21167 4.55233 16.12265 0.058083 0.056271 0.034033 5.84349 5.15275 13.94150 0.031249 0.010891 0.015782 4.81690 9.50263 16.12265 0.058083 0.056271 0.034033 2.23826 0.20246 13.94150 0.031249 0.010891 0.015782 1.59298 5.94770 16.64273 0.019105 -0.039894 -0.004660 5.12415 3.85425 13.26088 0.012942 0.013186 0.004476 5.19822 0.99741 16.64273 0.019105 -0.039894 -0.004660 1.51892 8.80454 13.26088 0.012942 0.013186 0.004476 1.58681 7.84032 15.61855 -0.052163 0.032733 0.025789 6.22832 1.98808 13.90739 0.051257 0.015070 0.048201 5.19204 2.89003 15.61855 -0.052163 0.032733 0.025789 2.62309 6.93837 13.90739 0.051257 0.015070 0.048201 0.30722 7.05321 15.23620 -0.001095 0.074241 0.054617 0.46468 2.32920 14.53771 -0.087843 -0.034337 0.007681 3.91245 2.10291 15.23620 -0.001095 0.074241 0.054617 4.06992 7.27949 14.53771 -0.087843 -0.034337 0.007681 1.02613 1.19442 19.90011 0.019203 0.010832 0.005984 1.06034 6.93008 21.56506 -0.006486 0.033453 -0.003391 4.63136 6.14472 19.90011 0.019203 0.010832 0.005984 4.66558 1.97979 21.56506 -0.006486 0.033453 -0.003391 1.99160 0.05542 20.48376 0.035784 -0.018964 0.017199 1.96237 8.16537 21.50008 -0.009759 -0.009349 0.032495 5.59684 5.00572 20.48376 0.035784 -0.018964 0.017199 5.56760 3.21508 21.50008 -0.009759 -0.009349 0.032495 0.83281 4.94549 20.46151 0.006159 0.019154 0.000210 0.88223 3.25357 21.55928 0.048205 -0.051666 0.019989 4.43805 -0.00481 20.46151 0.006159 0.019154 0.000210 4.48747 8.20387 21.55928 0.048205 -0.051666 0.019989 1.81349 6.07381 19.84033 -0.031174 -0.013073 0.041021 1.73855 2.00317 21.74659 0.022837 0.021207 -0.005087 5.41872 1.12351 19.84033 -0.031174 -0.013073 0.041021 5.34379 6.95346 21.74659 0.022837 0.021207 -0.005087 2.63514 6.07303 23.09239 0.000317 -0.019253 0.023500 2.43445 3.20391 18.86611 -0.015286 0.013747 0.010046 6.24038 1.12273 23.09239 0.000317 -0.019253 0.023500 6.03968 8.15420 18.86611 -0.015286 0.013747 0.010046 -0.85061 -0.25994 23.80605 0.015777 0.022631 -0.023453 0.43081 8.01894 18.89324 -0.017873 0.021675 0.019059 2.75462 4.69036 23.80605 0.015777 0.022631 -0.023453 4.03605 3.06864 18.89324 -0.017873 0.021675 0.019059 ----------------------------------------------------------------------------------- total drift: -0.003341 -0.000533 0.002990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8528078741 eV energy without entropy= -504.8528078741 energy(sigma->0) = -504.85280787 d Force = 0.4468372E-02[ 0.362E-02, 0.531E-02] d Energy = 0.4545523E-02-0.772E-04 d Force =-0.8346888E+02[-0.832E+02,-0.837E+02] d Ewald =-0.8346895E+02 0.664E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1742880E+00 (-0.8788215E+01) number of electron 320.0000003 magnetization augmentation part 24.2649019 magnetization free energy = -0.499301205699E+03 energy without entropy= -0.499301205699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1794397E+00 (-0.1888274E+00) number of electron 320.0000003 magnetization augmentation part 24.2771946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.499480645420E+03 energy without entropy= -0.499480645420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6715574E-02 (-0.3734401E-02) number of electron 320.0000003 magnetization augmentation part 24.2713216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 1.0034 1.7867 free energy = -0.499473929846E+03 energy without entropy= -0.499473929846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1366506E-02 (-0.2583662E-02) number of electron 320.0000003 magnetization augmentation part 24.2703766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.0937 1.0389 1.0389 free energy = -0.499472563340E+03 energy without entropy= -0.499472563340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6246926E-04 (-0.6076184E-03) number of electron 320.0000003 magnetization augmentation part 24.2693539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.4436 1.0723 1.0723 0.8389 free energy = -0.499472625809E+03 energy without entropy= -0.499472625809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1600088E-03 (-0.6918677E-04) number of electron 320.0000003 magnetization augmentation part 24.2698534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.4346 1.1771 1.1771 0.9884 0.9884 free energy = -0.499472785818E+03 energy without entropy= -0.499472785818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5305201E-04 (-0.8444480E-05) number of electron 320.0000003 magnetization augmentation part 24.2698906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.6070 1.7609 1.2249 0.8661 1.0018 1.0018 free energy = -0.499472838870E+03 energy without entropy= -0.499472838870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7126373E-04 (-0.3869207E-05) number of electron 320.0000003 magnetization augmentation part 24.2698707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.5647 1.6584 1.6584 1.0007 0.9127 0.9886 0.9886 free energy = -0.499472910134E+03 energy without entropy= -0.499472910134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4198650E-04 (-0.9293015E-06) number of electron 320.0000003 magnetization augmentation part 24.2698794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.5937 2.1104 1.0198 1.0198 1.3162 1.3162 0.8641 0.8641 free energy = -0.499472952120E+03 energy without entropy= -0.499472952120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3956333E-04 (-0.4305485E-06) number of electron 320.0000003 magnetization augmentation part 24.2698845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 2.6000 2.3487 1.4657 1.4657 0.9860 0.9860 0.8943 1.0147 1.0147 free energy = -0.499472991684E+03 energy without entropy= -0.499472991684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3409064E-04 (-0.4436350E-06) number of electron 320.0000003 magnetization augmentation part 24.2698901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 3.2677 2.5624 1.7463 1.7463 1.0358 1.0358 0.9767 0.9767 0.9213 0.9213 free energy = -0.499473025774E+03 energy without entropy= -0.499473025774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3303644E-04 (-0.3985888E-06) number of electron 320.0000003 magnetization augmentation part 24.2698867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5936 3.9456 2.4939 2.0263 2.0263 1.1124 1.1124 0.9703 0.9703 1.0703 0.9008 0.9008 free energy = -0.499473058811E+03 energy without entropy= -0.499473058811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1665434E-04 (-0.2634250E-06) number of electron 320.0000003 magnetization augmentation part 24.2698580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 4.2926 2.5618 1.7254 1.7254 1.2351 1.2351 0.9850 0.9850 1.1341 0.9189 0.9189 0.5757 free energy = -0.499473075465E+03 energy without entropy= -0.499473075465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 449( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2962908E-05 (-0.5875158E-07) number of electron 320.0000003 magnetization augmentation part 24.2698580 magnetization free energy = -0.499473078428E+03 energy without entropy= -0.499473078428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6918 2 -41.6918 3 -44.7020 4 -44.7020 5-100.1322 6 -96.2690 7-100.1322 8 -96.2690 9 -79.8741 10 -75.9025 11 -79.8741 12 -75.9025 13 -80.2664 14 -75.6339 15 -80.2664 16 -75.6339 17 -79.4659 18 -76.3120 19 -79.4659 20 -76.3120 21 -79.8173 22 -76.1461 23 -79.8173 24 -76.1461 25 -78.5255 26 -77.2072 27 -78.5255 28 -77.2072 29 -78.5768 30 -76.7203 31 -78.5768 32 -76.7203 33 -77.5271 34 -77.3664 35 -77.5271 36 -77.3664 37 -80.8053 38 -80.7100 39 -80.8053 40 -80.7100 41 -80.7285 42 -80.6769 43 -80.7285 44 -80.6769 45 -81.5332 46 -79.9419 47 -81.5332 48 -79.9419 49 -42.5087 50 -39.4483 51 -42.5087 52 -39.4483 53 -42.2716 54 -40.7283 55 -42.2716 56 -40.7283 57 -42.2901 58 -40.0519 59 -42.2901 60 -40.0519 61 -42.1484 62 -39.8939 63 -42.1484 64 -39.8939 65 -41.3946 66 -39.7344 67 -41.3946 68 -39.7344 69 -39.8951 70 -41.0578 71 -39.8951 72 -41.0578 73 -43.6995 74 -44.1706 75 -43.6995 76 -44.1706 77 -44.2151 78 -44.0597 79 -44.2151 80 -44.0597 81 -44.1196 82 -44.1127 83 -44.1196 84 -44.1127 85 -43.4858 86 -44.1372 87 -43.4858 88 -44.1372 89 -45.2935 90 -43.3609 91 -45.2935 92 -43.3609 93 -45.3157 94 -43.2427 95 -45.3157 96 -43.2427 E-fermi : -1.9570 XC(G=0): -4.2248 alpha+bet : -3.1374 Fermi energy: -1.9570046142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5896 2.00000 2 -28.5711 2.00000 3 -26.2268 2.00000 4 -26.2118 2.00000 5 -25.7278 2.00000 6 -25.6328 2.00000 7 -25.5418 2.00000 8 -25.4647 2.00000 9 -25.4612 2.00000 10 -25.2236 2.00000 11 -25.1003 2.00000 12 -25.0576 2.00000 13 -24.7211 2.00000 14 -24.6994 2.00000 15 -24.6699 2.00000 16 -24.6578 2.00000 17 -24.4141 2.00000 18 -24.4074 2.00000 19 -24.3873 2.00000 20 -24.3597 2.00000 21 -24.2252 2.00000 22 -24.1210 2.00000 23 -23.3443 2.00000 24 -23.3182 2.00000 25 -23.2418 2.00000 26 -23.2392 2.00000 27 -22.1502 2.00000 28 -22.1494 2.00000 29 -21.8669 2.00000 30 -21.8657 2.00000 31 -21.7722 2.00000 32 -21.6870 2.00000 33 -21.4260 2.00000 34 -21.3041 2.00000 35 -20.6697 2.00000 36 -20.5882 2.00000 37 -20.4943 2.00000 38 -20.4626 2.00000 39 -20.3347 2.00000 40 -20.2565 2.00000 41 -14.8932 2.00000 42 -14.5146 2.00000 43 -14.0538 2.00000 44 -14.0120 2.00000 45 -13.8805 2.00000 46 -13.7745 2.00000 47 -13.5075 2.00000 48 -13.1934 2.00000 49 -12.9536 2.00000 50 -12.8472 2.00000 51 -12.8467 2.00000 52 -12.8297 2.00000 53 -12.6356 2.00000 54 -12.5969 2.00000 55 -12.0610 2.00000 56 -11.9086 2.00000 57 -11.8638 2.00000 58 -11.6854 2.00000 59 -11.6431 2.00000 60 -11.2856 2.00000 61 -11.2144 2.00000 62 -11.2022 2.00000 63 -11.1388 2.00000 64 -10.9880 2.00000 65 -10.8856 2.00000 66 -10.8633 2.00000 67 -10.7675 2.00000 68 -10.6786 2.00000 69 -10.5789 2.00000 70 -10.5496 2.00000 71 -10.3858 2.00000 72 -10.3304 2.00000 73 -10.2386 2.00000 74 -10.1032 2.00000 75 -10.0661 2.00000 76 -10.0454 2.00000 77 -10.0334 2.00000 78 -9.8205 2.00000 79 -9.7870 2.00000 80 -9.7732 2.00000 81 -9.6845 2.00000 82 -9.6684 2.00000 83 -9.6181 2.00000 84 -9.5197 2.00000 85 -9.2050 2.00000 86 -8.8971 2.00000 87 -8.8470 2.00000 88 -8.6888 2.00000 89 -8.5662 2.00000 90 -8.5295 2.00000 91 -8.4863 2.00000 92 -8.3911 2.00000 93 -8.3741 2.00000 94 -8.3514 2.00000 95 -8.2981 2.00000 96 -8.2558 2.00000 97 -8.1710 2.00000 98 -8.0935 2.00000 99 -8.0806 2.00000 100 -8.0271 2.00000 101 -7.9988 2.00000 102 -7.9644 2.00000 103 -7.9410 2.00000 104 -7.9243 2.00000 105 -7.8826 2.00000 106 -7.8645 2.00000 107 -7.7958 2.00000 108 -7.7904 2.00000 109 -7.7528 2.00000 110 -7.5945 2.00000 111 -7.5887 2.00000 112 -7.5626 2.00000 113 -7.5324 2.00000 114 -7.3950 2.00000 115 -7.3404 2.00000 116 -7.0810 2.00000 117 -6.9960 2.00000 118 -6.8971 2.00000 119 -6.8710 2.00000 120 -6.8293 2.00000 121 -6.7517 2.00000 122 -6.7158 2.00000 123 -6.6146 2.00000 124 -6.6082 2.00000 125 -6.4206 2.00000 126 -6.4146 2.00000 127 -6.2997 2.00000 128 -6.2852 2.00000 129 -6.2362 2.00000 130 -6.2000 2.00000 131 -6.0911 2.00000 132 -6.0316 2.00000 133 -5.4955 2.00000 134 -5.4308 2.00000 135 -5.3581 2.00000 136 -5.2713 2.00000 137 -5.1394 2.00000 138 -5.0557 2.00000 139 -4.9810 2.00000 140 -4.8159 2.00000 141 -4.6328 2.00000 142 -4.6115 2.00000 143 -4.5619 2.00000 144 -4.4141 2.00000 145 -4.4089 2.00000 146 -4.3492 2.00000 147 -4.1067 2.00000 148 -4.0779 2.00000 149 -4.0445 2.00000 150 -4.0128 2.00000 151 -3.9232 2.00000 152 -3.9077 2.00000 153 -3.6303 2.00000 154 -3.5289 2.00000 155 -2.6302 2.00000 156 -2.5870 2.00000 157 -2.4833 2.00000 158 -2.3720 2.00000 159 -2.2002 2.00000 160 -2.1878 2.00000 161 -1.3877 0.00000 162 -0.0963 0.00000 163 0.1147 0.00000 164 0.5306 0.00000 165 1.1024 0.00000 166 1.3420 0.00000 167 1.7803 0.00000 168 1.8759 0.00000 169 1.9611 0.00000 170 2.0306 0.00000 171 2.1121 0.00000 172 2.3627 0.00000 173 2.4635 0.00000 174 2.4759 0.00000 175 2.6382 0.00000 176 2.7819 0.00000 177 2.8821 0.00000 178 2.8877 0.00000 179 2.9578 0.00000 180 3.0265 0.00000 181 3.0305 0.00000 182 3.2147 0.00000 183 3.2782 0.00000 184 3.3426 0.00000 185 3.4025 0.00000 186 3.4772 0.00000 187 3.6421 0.00000 188 3.7226 0.00000 189 3.7989 0.00000 190 3.8330 0.00000 191 3.8772 0.00000 192 4.0187 0.00000 193 4.0982 0.00000 194 4.1119 0.00000 195 4.2140 0.00000 196 4.2169 0.00000 197 4.2936 0.00000 198 4.4411 0.00000 199 4.4826 0.00000 200 4.5757 0.00000 201 4.7801 0.00000 202 5.0533 0.00000 203 5.0956 0.00000 204 5.1150 0.00000 205 5.1535 0.00000 206 5.1865 0.00000 207 5.2029 0.00000 208 5.2716 0.00000 209 5.3809 0.00000 210 5.3939 0.00000 211 5.4010 0.00000 212 5.4476 0.00000 213 5.5019 0.00000 214 5.5550 0.00000 215 5.5733 0.00000 216 5.6340 0.00000 217 5.6776 0.00000 218 5.7632 0.00000 219 5.7942 0.00000 220 5.7951 0.00000 221 5.7993 0.00000 222 5.9197 0.00000 223 5.9774 0.00000 224 6.0154 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5830 2.00000 2 -28.5737 2.00000 3 -26.2223 2.00000 4 -26.2147 2.00000 5 -25.7115 2.00000 6 -25.6674 2.00000 7 -25.5164 2.00000 8 -25.4787 2.00000 9 -25.4143 2.00000 10 -25.2947 2.00000 11 -25.0965 2.00000 12 -25.0751 2.00000 13 -24.7150 2.00000 14 -24.7053 2.00000 15 -24.7041 2.00000 16 -24.6941 2.00000 17 -24.4933 2.00000 18 -24.4748 2.00000 19 -24.2701 2.00000 20 -24.2374 2.00000 21 -24.1927 2.00000 22 -24.1146 2.00000 23 -23.3395 2.00000 24 -23.3264 2.00000 25 -23.2405 2.00000 26 -23.2393 2.00000 27 -22.1452 2.00000 28 -22.1440 2.00000 29 -21.9204 2.00000 30 -21.9134 2.00000 31 -21.7122 2.00000 32 -21.6719 2.00000 33 -21.3826 2.00000 34 -21.3247 2.00000 35 -20.6431 2.00000 36 -20.6000 2.00000 37 -20.5010 2.00000 38 -20.4865 2.00000 39 -20.3111 2.00000 40 -20.2727 2.00000 41 -14.8604 2.00000 42 -14.6878 2.00000 43 -14.0458 2.00000 44 -14.0218 2.00000 45 -13.8848 2.00000 46 -13.8208 2.00000 47 -13.3695 2.00000 48 -13.2729 2.00000 49 -13.1057 2.00000 50 -13.0877 2.00000 51 -12.8098 2.00000 52 -12.7861 2.00000 53 -12.5850 2.00000 54 -12.5231 2.00000 55 -11.9994 2.00000 56 -11.9839 2.00000 57 -11.6408 2.00000 58 -11.5472 2.00000 59 -11.5401 2.00000 60 -11.3143 2.00000 61 -11.2179 2.00000 62 -11.1957 2.00000 63 -11.0736 2.00000 64 -10.9787 2.00000 65 -10.9108 2.00000 66 -10.9039 2.00000 67 -10.7970 2.00000 68 -10.6627 2.00000 69 -10.5411 2.00000 70 -10.5126 2.00000 71 -10.3024 2.00000 72 -10.2773 2.00000 73 -10.1473 2.00000 74 -10.1151 2.00000 75 -10.0911 2.00000 76 -10.0636 2.00000 77 -10.0441 2.00000 78 -9.9902 2.00000 79 -9.7603 2.00000 80 -9.7469 2.00000 81 -9.7017 2.00000 82 -9.6403 2.00000 83 -9.5709 2.00000 84 -9.4961 2.00000 85 -9.1716 2.00000 86 -8.9641 2.00000 87 -8.8523 2.00000 88 -8.7302 2.00000 89 -8.6146 2.00000 90 -8.5711 2.00000 91 -8.3945 2.00000 92 -8.3687 2.00000 93 -8.3465 2.00000 94 -8.3238 2.00000 95 -8.2748 2.00000 96 -8.2523 2.00000 97 -8.2127 2.00000 98 -8.1353 2.00000 99 -8.0892 2.00000 100 -8.0573 2.00000 101 -8.0422 2.00000 102 -8.0131 2.00000 103 -8.0043 2.00000 104 -7.9740 2.00000 105 -7.8888 2.00000 106 -7.8360 2.00000 107 -7.7993 2.00000 108 -7.7150 2.00000 109 -7.6749 2.00000 110 -7.6622 2.00000 111 -7.5903 2.00000 112 -7.5858 2.00000 113 -7.5426 2.00000 114 -7.5376 2.00000 115 -7.2575 2.00000 116 -7.1650 2.00000 117 -6.9453 2.00000 118 -6.9421 2.00000 119 -6.8584 2.00000 120 -6.7897 2.00000 121 -6.7664 2.00000 122 -6.7462 2.00000 123 -6.5395 2.00000 124 -6.5275 2.00000 125 -6.4356 2.00000 126 -6.4052 2.00000 127 -6.3589 2.00000 128 -6.2695 2.00000 129 -6.2557 2.00000 130 -6.2338 2.00000 131 -6.1467 2.00000 132 -6.1245 2.00000 133 -5.5204 2.00000 134 -5.4793 2.00000 135 -5.3455 2.00000 136 -5.2821 2.00000 137 -5.0881 2.00000 138 -5.0481 2.00000 139 -4.9284 2.00000 140 -4.8665 2.00000 141 -4.6329 2.00000 142 -4.6193 2.00000 143 -4.5100 2.00000 144 -4.4500 2.00000 145 -4.4279 2.00000 146 -4.4039 2.00000 147 -4.1260 2.00000 148 -4.1256 2.00000 149 -4.0135 2.00000 150 -3.9789 2.00000 151 -3.9231 2.00000 152 -3.9221 2.00000 153 -3.5989 2.00000 154 -3.5470 2.00000 155 -2.6063 2.00000 156 -2.5865 2.00000 157 -2.4535 2.00000 158 -2.3980 2.00000 159 -2.2034 2.00000 160 -2.1978 2.00000 161 -1.0144 0.00000 162 -0.2615 0.00000 163 0.4501 0.00000 164 0.6566 0.00000 165 0.8155 0.00000 166 1.3651 0.00000 167 1.5015 0.00000 168 1.7313 0.00000 169 1.9067 0.00000 170 2.0497 0.00000 171 2.2079 0.00000 172 2.3801 0.00000 173 2.4729 0.00000 174 2.5588 0.00000 175 2.5946 0.00000 176 2.6948 0.00000 177 2.8699 0.00000 178 2.9691 0.00000 179 3.0155 0.00000 180 3.0953 0.00000 181 3.1156 0.00000 182 3.1797 0.00000 183 3.3583 0.00000 184 3.3610 0.00000 185 3.4682 0.00000 186 3.4747 0.00000 187 3.5515 0.00000 188 3.5552 0.00000 189 3.7727 0.00000 190 3.9417 0.00000 191 3.9527 0.00000 192 4.0433 0.00000 193 4.2550 0.00000 194 4.2729 0.00000 195 4.3273 0.00000 196 4.4011 0.00000 197 4.4231 0.00000 198 4.4579 0.00000 199 4.6450 0.00000 200 4.6563 0.00000 201 4.7402 0.00000 202 4.7973 0.00000 203 4.8795 0.00000 204 5.0025 0.00000 205 5.0336 0.00000 206 5.1233 0.00000 207 5.1368 0.00000 208 5.2238 0.00000 209 5.2748 0.00000 210 5.3164 0.00000 211 5.3631 0.00000 212 5.3901 0.00000 213 5.5439 0.00000 214 5.5763 0.00000 215 5.6740 0.00000 216 5.6785 0.00000 217 5.7511 0.00000 218 5.7905 0.00000 219 5.8078 0.00000 220 5.8231 0.00000 221 5.8389 0.00000 222 5.8803 0.00000 223 5.9628 0.00000 224 6.0326 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5804 2.00000 2 -28.5804 2.00000 3 -26.2191 2.00000 4 -26.2191 2.00000 5 -25.6771 2.00000 6 -25.6771 2.00000 7 -25.5619 2.00000 8 -25.5619 2.00000 9 -25.2560 2.00000 10 -25.2560 2.00000 11 -25.1164 2.00000 12 -25.1164 2.00000 13 -24.7103 2.00000 14 -24.7103 2.00000 15 -24.6615 2.00000 16 -24.6615 2.00000 17 -24.4094 2.00000 18 -24.4094 2.00000 19 -24.3748 2.00000 20 -24.3748 2.00000 21 -24.1687 2.00000 22 -24.1687 2.00000 23 -23.3315 2.00000 24 -23.3315 2.00000 25 -23.2407 2.00000 26 -23.2407 2.00000 27 -22.1498 2.00000 28 -22.1498 2.00000 29 -21.8670 2.00000 30 -21.8670 2.00000 31 -21.7296 2.00000 32 -21.7296 2.00000 33 -21.3691 2.00000 34 -21.3691 2.00000 35 -20.6259 2.00000 36 -20.6259 2.00000 37 -20.4757 2.00000 38 -20.4757 2.00000 39 -20.2965 2.00000 40 -20.2965 2.00000 41 -14.7524 2.00000 42 -14.7524 2.00000 43 -14.0233 2.00000 44 -14.0233 2.00000 45 -13.6611 2.00000 46 -13.6611 2.00000 47 -13.4979 2.00000 48 -13.4979 2.00000 49 -12.9175 2.00000 50 -12.9175 2.00000 51 -12.8057 2.00000 52 -12.8057 2.00000 53 -12.6657 2.00000 54 -12.6657 2.00000 55 -11.9397 2.00000 56 -11.9397 2.00000 57 -11.7122 2.00000 58 -11.7122 2.00000 59 -11.5288 2.00000 60 -11.5288 2.00000 61 -11.2149 2.00000 62 -11.2149 2.00000 63 -11.0379 2.00000 64 -11.0379 2.00000 65 -10.8823 2.00000 66 -10.8823 2.00000 67 -10.7804 2.00000 68 -10.7804 2.00000 69 -10.5470 2.00000 70 -10.5470 2.00000 71 -10.3530 2.00000 72 -10.3530 2.00000 73 -10.1352 2.00000 74 -10.1352 2.00000 75 -10.0838 2.00000 76 -10.0838 2.00000 77 -9.8581 2.00000 78 -9.8581 2.00000 79 -9.8021 2.00000 80 -9.8021 2.00000 81 -9.6973 2.00000 82 -9.6973 2.00000 83 -9.5913 2.00000 84 -9.5913 2.00000 85 -9.0463 2.00000 86 -9.0463 2.00000 87 -8.7226 2.00000 88 -8.7226 2.00000 89 -8.5476 2.00000 90 -8.5476 2.00000 91 -8.4736 2.00000 92 -8.4736 2.00000 93 -8.3193 2.00000 94 -8.3193 2.00000 95 -8.2796 2.00000 96 -8.2796 2.00000 97 -8.1700 2.00000 98 -8.1700 2.00000 99 -8.0390 2.00000 100 -8.0390 2.00000 101 -8.0165 2.00000 102 -8.0165 2.00000 103 -7.8840 2.00000 104 -7.8840 2.00000 105 -7.8268 2.00000 106 -7.8268 2.00000 107 -7.7754 2.00000 108 -7.7754 2.00000 109 -7.7406 2.00000 110 -7.7406 2.00000 111 -7.5589 2.00000 112 -7.5589 2.00000 113 -7.5307 2.00000 114 -7.5307 2.00000 115 -7.2234 2.00000 116 -7.2234 2.00000 117 -6.9442 2.00000 118 -6.9442 2.00000 119 -6.8888 2.00000 120 -6.8888 2.00000 121 -6.7417 2.00000 122 -6.7417 2.00000 123 -6.5238 2.00000 124 -6.5238 2.00000 125 -6.3823 2.00000 126 -6.3823 2.00000 127 -6.3001 2.00000 128 -6.3001 2.00000 129 -6.2562 2.00000 130 -6.2562 2.00000 131 -6.0683 2.00000 132 -6.0683 2.00000 133 -5.4432 2.00000 134 -5.4432 2.00000 135 -5.3168 2.00000 136 -5.3168 2.00000 137 -5.1044 2.00000 138 -5.1044 2.00000 139 -4.8860 2.00000 140 -4.8860 2.00000 141 -4.6033 2.00000 142 -4.6033 2.00000 143 -4.4728 2.00000 144 -4.4728 2.00000 145 -4.4249 2.00000 146 -4.4249 2.00000 147 -4.1150 2.00000 148 -4.1150 2.00000 149 -3.9944 2.00000 150 -3.9944 2.00000 151 -3.9376 2.00000 152 -3.9376 2.00000 153 -3.5784 2.00000 154 -3.5784 2.00000 155 -2.6014 2.00000 156 -2.6014 2.00000 157 -2.4274 2.00000 158 -2.4274 2.00000 159 -2.1991 2.00000 160 -2.1991 2.00000 161 -0.9334 0.00000 162 -0.9334 0.00000 163 0.5074 0.00000 164 0.5074 0.00000 165 1.3639 0.00000 166 1.3639 0.00000 167 1.6468 0.00000 168 1.6468 0.00000 169 2.0223 0.00000 170 2.0223 0.00000 171 2.2733 0.00000 172 2.2733 0.00000 173 2.5806 0.00000 174 2.5806 0.00000 175 2.6727 0.00000 176 2.6727 0.00000 177 2.8780 0.00000 178 2.8780 0.00000 179 2.9761 0.00000 180 2.9761 0.00000 181 3.1121 0.00000 182 3.1121 0.00000 183 3.2395 0.00000 184 3.2395 0.00000 185 3.4677 0.00000 186 3.4677 0.00000 187 3.5841 0.00000 188 3.5841 0.00000 189 3.7602 0.00000 190 3.7602 0.00000 191 3.9051 0.00000 192 3.9051 0.00000 193 4.2942 0.00000 194 4.2942 0.00000 195 4.3829 0.00000 196 4.3829 0.00000 197 4.4495 0.00000 198 4.4495 0.00000 199 4.6100 0.00000 200 4.6100 0.00000 201 4.8400 0.00000 202 4.8400 0.00000 203 4.9031 0.00000 204 4.9031 0.00000 205 5.0065 0.00000 206 5.0065 0.00000 207 5.2241 0.00000 208 5.2241 0.00000 209 5.3282 0.00000 210 5.3282 0.00000 211 5.4403 0.00000 212 5.4403 0.00000 213 5.4992 0.00000 214 5.4992 0.00000 215 5.6101 0.00000 216 5.6101 0.00000 217 5.7674 0.00000 218 5.7674 0.00000 219 5.9114 0.00000 220 5.9114 0.00000 221 5.9708 0.00000 222 5.9708 0.00000 223 6.0619 0.00000 224 6.0619 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5785 2.00000 2 -28.5782 2.00000 3 -26.2191 2.00000 4 -26.2173 2.00000 5 -25.6749 2.00000 6 -25.6565 2.00000 7 -25.5899 2.00000 8 -25.5726 2.00000 9 -25.2468 2.00000 10 -25.2365 2.00000 11 -25.1546 2.00000 12 -25.1173 2.00000 13 -24.7177 2.00000 14 -24.7110 2.00000 15 -24.7080 2.00000 16 -24.7031 2.00000 17 -24.4900 2.00000 18 -24.4715 2.00000 19 -24.2608 2.00000 20 -24.2503 2.00000 21 -24.1495 2.00000 22 -24.1457 2.00000 23 -23.3375 2.00000 24 -23.3277 2.00000 25 -23.2421 2.00000 26 -23.2388 2.00000 27 -22.1452 2.00000 28 -22.1446 2.00000 29 -21.9310 2.00000 30 -21.9096 2.00000 31 -21.7033 2.00000 32 -21.6664 2.00000 33 -21.3817 2.00000 34 -21.3321 2.00000 35 -20.6518 2.00000 36 -20.5934 2.00000 37 -20.4955 2.00000 38 -20.4907 2.00000 39 -20.3182 2.00000 40 -20.2652 2.00000 41 -14.7978 2.00000 42 -14.7869 2.00000 43 -14.0282 2.00000 44 -14.0221 2.00000 45 -13.7697 2.00000 46 -13.7588 2.00000 47 -13.4285 2.00000 48 -13.4262 2.00000 49 -13.1091 2.00000 50 -13.0737 2.00000 51 -12.8174 2.00000 52 -12.8049 2.00000 53 -12.5717 2.00000 54 -12.5436 2.00000 55 -11.9063 2.00000 56 -11.8115 2.00000 57 -11.7176 2.00000 58 -11.7013 2.00000 59 -11.4976 2.00000 60 -11.3222 2.00000 61 -11.2577 2.00000 62 -11.1434 2.00000 63 -11.0459 2.00000 64 -11.0177 2.00000 65 -10.9298 2.00000 66 -10.8697 2.00000 67 -10.8251 2.00000 68 -10.6921 2.00000 69 -10.5968 2.00000 70 -10.4044 2.00000 71 -10.3180 2.00000 72 -10.2100 2.00000 73 -10.1406 2.00000 74 -10.1372 2.00000 75 -10.0792 2.00000 76 -10.0539 2.00000 77 -10.0262 2.00000 78 -9.9960 2.00000 79 -9.7475 2.00000 80 -9.7426 2.00000 81 -9.7068 2.00000 82 -9.6571 2.00000 83 -9.5866 2.00000 84 -9.5470 2.00000 85 -9.1210 2.00000 86 -9.0966 2.00000 87 -8.7745 2.00000 88 -8.7675 2.00000 89 -8.6555 2.00000 90 -8.5903 2.00000 91 -8.3810 2.00000 92 -8.3714 2.00000 93 -8.3203 2.00000 94 -8.2930 2.00000 95 -8.2917 2.00000 96 -8.2503 2.00000 97 -8.2169 2.00000 98 -8.1710 2.00000 99 -8.1239 2.00000 100 -8.1090 2.00000 101 -8.0248 2.00000 102 -8.0060 2.00000 103 -7.8991 2.00000 104 -7.8949 2.00000 105 -7.8317 2.00000 106 -7.8108 2.00000 107 -7.7989 2.00000 108 -7.7007 2.00000 109 -7.6957 2.00000 110 -7.6378 2.00000 111 -7.6342 2.00000 112 -7.5855 2.00000 113 -7.5517 2.00000 114 -7.5054 2.00000 115 -7.3160 2.00000 116 -7.1531 2.00000 117 -7.0608 2.00000 118 -6.9416 2.00000 119 -6.8585 2.00000 120 -6.7849 2.00000 121 -6.7639 2.00000 122 -6.7299 2.00000 123 -6.5602 2.00000 124 -6.4697 2.00000 125 -6.4505 2.00000 126 -6.3907 2.00000 127 -6.3802 2.00000 128 -6.2983 2.00000 129 -6.2442 2.00000 130 -6.2366 2.00000 131 -6.1344 2.00000 132 -6.1276 2.00000 133 -5.5424 2.00000 134 -5.4457 2.00000 135 -5.3351 2.00000 136 -5.2719 2.00000 137 -5.0742 2.00000 138 -5.0637 2.00000 139 -4.9405 2.00000 140 -4.8801 2.00000 141 -4.6285 2.00000 142 -4.5904 2.00000 143 -4.5280 2.00000 144 -4.4832 2.00000 145 -4.4220 2.00000 146 -4.3952 2.00000 147 -4.1151 2.00000 148 -4.1106 2.00000 149 -4.0315 2.00000 150 -3.9805 2.00000 151 -3.9309 2.00000 152 -3.9204 2.00000 153 -3.5947 2.00000 154 -3.5430 2.00000 155 -2.6058 2.00000 156 -2.5914 2.00000 157 -2.4737 2.00000 158 -2.3744 2.00000 159 -2.2163 2.00000 160 -2.1815 2.00000 161 -0.6556 0.00000 162 -0.6468 0.00000 163 0.3524 0.00000 164 0.4420 0.00000 165 1.0868 0.00000 166 1.1268 0.00000 167 1.6414 0.00000 168 1.8037 0.00000 169 2.0705 0.00000 170 2.1197 0.00000 171 2.2616 0.00000 172 2.4118 0.00000 173 2.4757 0.00000 174 2.5392 0.00000 175 2.7566 0.00000 176 2.7616 0.00000 177 2.8409 0.00000 178 2.9342 0.00000 179 3.0603 0.00000 180 3.1182 0.00000 181 3.1297 0.00000 182 3.1735 0.00000 183 3.2992 0.00000 184 3.3747 0.00000 185 3.4064 0.00000 186 3.5257 0.00000 187 3.5321 0.00000 188 3.6010 0.00000 189 3.6604 0.00000 190 3.7324 0.00000 191 3.9672 0.00000 192 4.0049 0.00000 193 4.1667 0.00000 194 4.1769 0.00000 195 4.2980 0.00000 196 4.4136 0.00000 197 4.5481 0.00000 198 4.5488 0.00000 199 4.6590 0.00000 200 4.6843 0.00000 201 4.7989 0.00000 202 4.8005 0.00000 203 4.8646 0.00000 204 4.9103 0.00000 205 4.9259 0.00000 206 5.0039 0.00000 207 5.1338 0.00000 208 5.1494 0.00000 209 5.1721 0.00000 210 5.3435 0.00000 211 5.4413 0.00000 212 5.4595 0.00000 213 5.5354 0.00000 214 5.5479 0.00000 215 5.5810 0.00000 216 5.6081 0.00000 217 5.6281 0.00000 218 5.7220 0.00000 219 5.7694 0.00000 220 5.8098 0.00000 221 5.8473 0.00000 222 5.8864 0.00000 223 5.9073 0.00000 224 5.9407 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.003 0.010 -0.009 -0.005 0.021 -0.017 -0.001 -0.003 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.344 0.002 -0.002 -0.009 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.005 10.342 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.021 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.005 -0.017 -0.001 0.002 10.342 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.007 -0.001 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.007 0.002 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.007 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 0.007 -0.036 0.022 -0.001 0.004 -0.004 0.006 0.015 -0.010 -0.018 0.016 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.000 -0.001 -0.004 -0.002 -0.003 -0.013 -0.036 0.001 0.008 0.097 -0.011 -0.001 -0.010 0.001 -0.005 0.001 0.002 0.014 -0.005 0.022 -0.001 0.003 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.001 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.015 -0.001 -0.004 0.001 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.018 0.001 -0.003 0.014 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.011 0.016 -0.001 -0.013 -0.005 0.006 0.001 0.001 -0.001 0.006 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288611 Edisp (eV): -5.38285 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80482.15482 80980.11743-87509.45646 -355.82665 343.20250 358.65330 Hartree 85260.33382 85623.71555-79699.70779 -204.51999 157.86352 219.12248 E(xc) -1470.79604 -1470.02608 -1473.39647 -0.71649 0.97561 0.99661 Local ************************162844.77582 536.50076 -460.17790 -551.04074 n-local -842.83440 -833.57600 -857.26022 -2.27967 -0.20353 0.73204 augment 207.51081 208.15131 219.82702 1.50697 -2.67055 -1.61694 Kinetic 6077.53604 6071.27623 6265.11804 24.78744 -38.49512 -27.34709 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84988 -6.73692 -5.99420 0.15021 -0.07454 -0.03750 ------------------------------------------------------------------------------------- Total 2.58388 0.43511 -3.35561 -0.39742 0.41999 -0.53784 in kB 2.23041 0.37559 -2.89657 -0.34305 0.36253 -0.46427 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.450E+01 -.343E+00 0.148E+03 -.361E+01 0.618E+00 -.149E+03 -.796E+00 -.292E+00 0.122E+01 0.260E-04 0.171E-04 0.279E-03 0.450E+01 -.343E+00 0.148E+03 -.361E+01 0.618E+00 -.149E+03 -.796E+00 -.292E+00 0.122E+01 0.260E-04 0.171E-04 0.279E-03 -.334E+01 0.114E+01 -.285E+03 0.316E+01 -.176E+01 0.284E+03 0.188E+00 0.580E+00 0.105E+01 0.351E-04 -.109E-04 -.306E-03 -.334E+01 0.114E+01 -.285E+03 0.316E+01 -.176E+01 0.284E+03 0.188E+00 0.580E+00 0.105E+01 0.351E-04 -.109E-04 -.306E-03 -.371E+01 -.266E+01 -.295E+03 0.299E+01 0.440E+01 0.289E+03 0.746E+00 -.188E+01 0.580E+01 -.939E-04 -.472E-04 -.387E-03 0.814E+00 0.406E+01 0.997E+03 -.181E+01 -.678E+01 -.100E+04 0.103E+01 0.298E+01 0.526E+01 0.328E-03 0.680E-04 0.503E-03 -.371E+01 -.266E+01 -.295E+03 0.299E+01 0.440E+01 0.289E+03 0.746E+00 -.188E+01 0.580E+01 -.939E-04 -.472E-04 -.387E-03 0.814E+00 0.406E+01 0.997E+03 -.181E+01 -.678E+01 -.100E+04 0.103E+01 0.298E+01 0.526E+01 0.328E-03 0.680E-04 0.503E-03 -.188E+03 0.116E+03 -.204E+03 0.224E+03 -.138E+03 0.196E+03 -.358E+02 0.222E+02 0.855E+01 -.726E-04 -.946E-04 -.321E-03 0.207E+03 -.133E+03 0.118E+04 -.240E+03 0.157E+03 -.120E+04 0.332E+02 -.242E+02 0.230E+02 -.153E-03 0.248E-03 -.325E-03 -.188E+03 0.116E+03 -.204E+03 0.224E+03 -.138E+03 0.196E+03 -.358E+02 0.222E+02 0.855E+01 -.726E-04 -.946E-04 -.321E-03 0.207E+03 -.133E+03 0.118E+04 -.240E+03 0.157E+03 -.120E+04 0.332E+02 -.242E+02 0.230E+02 -.153E-03 0.248E-03 -.325E-03 -.165E+01 -.837E+02 -.876E+03 0.215E+01 0.940E+02 0.906E+03 -.529E+00 -.103E+02 -.308E+02 -.129E-03 -.720E-04 -.661E-03 -.258E+02 0.241E+03 0.124E+04 0.310E+02 -.284E+03 -.127E+04 -.513E+01 0.433E+02 0.303E+02 0.356E-03 -.447E-03 -.136E-03 -.165E+01 -.837E+02 -.876E+03 0.215E+01 0.940E+02 0.906E+03 -.529E+00 -.103E+02 -.308E+02 -.129E-03 -.720E-04 -.661E-03 -.258E+02 0.241E+03 0.124E+04 0.310E+02 -.284E+03 -.127E+04 -.513E+01 0.433E+02 0.303E+02 0.356E-03 -.447E-03 -.136E-03 -.910E+01 -.209E+03 0.180E+02 0.107E+02 0.251E+03 -.477E+02 -.164E+01 -.417E+02 0.297E+02 -.962E-04 -.733E-04 -.243E-03 0.685E+02 0.951E+02 0.465E+03 -.754E+02 -.108E+03 -.435E+03 0.688E+01 0.132E+02 -.305E+02 0.469E-04 0.115E-03 0.131E-02 -.910E+01 -.209E+03 0.180E+02 0.107E+02 0.251E+03 -.477E+02 -.164E+01 -.417E+02 0.297E+02 -.962E-04 -.733E-04 -.243E-03 0.685E+02 0.951E+02 0.465E+03 -.754E+02 -.108E+03 -.435E+03 0.688E+01 0.132E+02 -.305E+02 0.469E-04 0.115E-03 0.131E-02 0.174E+03 0.138E+03 -.207E+03 -.208E+03 -.163E+03 0.196E+03 0.343E+02 0.258E+02 0.110E+02 -.142E-04 0.933E-04 -.453E-03 -.232E+03 -.109E+03 0.104E+04 0.266E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.726E+01 0.571E-03 0.193E-03 0.384E-03 0.174E+03 0.138E+03 -.207E+03 -.208E+03 -.163E+03 0.196E+03 0.343E+02 0.258E+02 0.110E+02 -.142E-04 0.933E-04 -.453E-03 -.232E+03 -.109E+03 0.104E+04 0.266E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.726E+01 0.571E-03 0.193E-03 0.384E-03 -.624E+01 -.168E+02 0.195E+03 -.823E+01 0.922E+01 -.230E+03 0.145E+02 0.759E+01 0.349E+02 0.229E-04 -.535E-04 0.490E-03 0.244E+02 0.189E+02 0.617E+03 -.167E+02 -.285E+02 -.588E+03 -.771E+01 0.964E+01 -.293E+02 0.131E-03 -.553E-04 0.921E-03 -.624E+01 -.168E+02 0.195E+03 -.823E+01 0.922E+01 -.230E+03 0.145E+02 0.759E+01 0.349E+02 0.229E-04 -.535E-04 0.490E-03 0.244E+02 0.189E+02 0.617E+03 -.167E+02 -.285E+02 -.588E+03 -.771E+01 0.964E+01 -.293E+02 0.131E-03 -.553E-04 0.921E-03 -.311E+02 0.478E+02 0.103E+03 0.635E+02 -.645E+02 -.821E+02 -.325E+02 0.168E+02 -.211E+02 0.887E-04 -.326E-04 0.405E-03 0.492E+02 -.532E+02 0.767E+03 -.747E+02 0.623E+02 -.758E+03 0.253E+02 -.910E+01 -.829E+01 -.166E-04 0.289E-05 0.840E-03 -.311E+02 0.478E+02 0.103E+03 0.635E+02 -.645E+02 -.821E+02 -.325E+02 0.168E+02 -.211E+02 0.887E-04 -.326E-04 0.405E-03 0.492E+02 -.532E+02 0.767E+03 -.747E+02 0.623E+02 -.758E+03 0.253E+02 -.910E+01 -.829E+01 -.166E-04 0.289E-05 0.840E-03 0.528E+02 -.291E+02 0.178E+03 -.748E+02 0.399E+02 -.150E+03 0.220E+02 -.110E+02 -.285E+02 0.195E-03 0.187E-03 0.927E-03 -.511E+02 -.141E+02 0.506E+03 0.370E+02 0.189E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.158E-03 0.324E-04 0.108E-02 0.528E+02 -.291E+02 0.178E+03 -.748E+02 0.399E+02 -.150E+03 0.220E+02 -.110E+02 -.285E+02 0.195E-03 0.187E-03 0.927E-03 -.511E+02 -.141E+02 0.506E+03 0.370E+02 0.189E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.158E-03 0.324E-04 0.108E-02 -.277E+01 -.307E+01 -.788E+03 -.142E+02 0.575E+01 0.816E+03 0.170E+02 -.266E+01 -.284E+02 -.435E-04 -.559E-05 -.543E-03 0.417E+02 -.364E+01 -.110E+04 -.610E+02 0.195E+02 0.113E+04 0.194E+02 -.158E+02 -.299E+02 -.211E-03 0.120E-03 -.994E-03 -.277E+01 -.307E+01 -.788E+03 -.142E+02 0.575E+01 0.816E+03 0.170E+02 -.266E+01 -.284E+02 -.435E-04 -.559E-05 -.543E-03 0.417E+02 -.364E+01 -.110E+04 -.610E+02 0.195E+02 0.113E+04 0.194E+02 -.158E+02 -.299E+02 -.211E-03 0.120E-03 -.994E-03 0.803E+00 -.206E+01 -.762E+03 0.159E+02 0.557E+01 0.788E+03 -.167E+02 -.345E+01 -.268E+02 -.237E-04 0.287E-04 -.645E-03 -.347E+02 0.118E+02 -.109E+04 0.561E+02 0.644E+01 0.112E+04 -.215E+02 -.183E+02 -.262E+02 0.140E-03 -.245E-04 -.121E-02 0.803E+00 -.206E+01 -.762E+03 0.159E+02 0.557E+01 0.788E+03 -.167E+02 -.345E+01 -.268E+02 -.237E-04 0.287E-04 -.645E-03 -.347E+02 0.118E+02 -.109E+04 0.561E+02 0.644E+01 0.112E+04 -.215E+02 -.183E+02 -.262E+02 0.140E-03 -.245E-04 -.121E-02 -.508E+02 -.102E+02 -.112E+04 0.877E+02 0.197E+01 0.111E+04 -.370E+02 0.819E+01 0.189E+02 0.963E-04 -.154E-03 -.138E-02 0.582E+01 -.797E+01 -.406E+03 -.453E+01 0.223E+02 0.432E+03 -.129E+01 -.143E+02 -.257E+02 0.261E-04 -.219E-04 -.345E-03 -.508E+02 -.102E+02 -.112E+04 0.877E+02 0.197E+01 0.111E+04 -.370E+02 0.819E+01 0.189E+02 0.963E-04 -.154E-03 -.138E-02 0.582E+01 -.797E+01 -.406E+03 -.453E+01 0.223E+02 0.432E+03 -.129E+01 -.143E+02 -.257E+02 0.261E-04 -.219E-04 -.345E-03 0.954E+01 -.556E+02 -.232E+02 -.114E+02 0.623E+02 0.281E+02 0.186E+01 -.657E+01 -.488E+01 -.318E-05 -.110E-04 0.169E-04 0.121E+01 0.123E+02 0.172E+03 0.636E+00 -.152E+02 -.176E+03 -.185E+01 0.293E+01 0.407E+01 -.161E-04 0.316E-04 0.119E-03 0.954E+01 -.556E+02 -.232E+02 -.114E+02 0.623E+02 0.281E+02 0.186E+01 -.657E+01 -.488E+01 -.318E-05 -.110E-04 0.169E-04 0.121E+01 0.123E+02 0.172E+03 0.636E+00 -.152E+02 -.176E+03 -.185E+01 0.293E+01 0.407E+01 -.161E-04 0.316E-04 0.119E-03 -.489E+02 0.269E+02 -.593E+01 0.550E+02 -.312E+02 0.940E+01 -.613E+01 0.423E+01 -.345E+01 -.224E-04 -.697E-05 0.299E-04 0.407E+02 -.238E+02 0.155E+03 -.459E+02 0.286E+02 -.159E+03 0.522E+01 -.479E+01 0.356E+01 -.683E-05 0.645E-05 0.109E-03 -.489E+02 0.269E+02 -.593E+01 0.550E+02 -.312E+02 0.940E+01 -.613E+01 0.423E+01 -.345E+01 -.224E-04 -.697E-05 0.299E-04 0.407E+02 -.238E+02 0.155E+03 -.459E+02 0.286E+02 -.159E+03 0.522E+01 -.479E+01 0.356E+01 -.683E-05 0.645E-05 0.109E-03 0.568E+02 0.417E+02 0.748E+02 -.626E+02 -.455E+02 -.792E+02 0.581E+01 0.390E+01 0.437E+01 0.139E-04 0.141E-04 0.128E-03 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.712E+00 -.899E-05 -.472E-05 0.150E-03 0.568E+02 0.417E+02 0.748E+02 -.626E+02 -.455E+02 -.792E+02 0.581E+01 0.390E+01 0.437E+01 0.139E-04 0.141E-04 0.128E-03 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.712E+00 -.899E-05 -.472E-05 0.150E-03 0.226E+02 -.612E+02 0.134E+02 -.250E+02 0.688E+02 -.130E+02 0.245E+01 -.765E+01 -.404E+00 0.905E-05 0.222E-04 0.480E-04 -.116E+02 0.260E+02 0.191E+03 0.125E+02 -.318E+02 -.195E+03 -.880E+00 0.582E+01 0.445E+01 0.161E-04 -.253E-04 0.533E-04 0.226E+02 -.612E+02 0.134E+02 -.250E+02 0.688E+02 -.130E+02 0.245E+01 -.765E+01 -.404E+00 0.905E-05 0.222E-04 0.480E-04 -.116E+02 0.260E+02 0.191E+03 0.125E+02 -.318E+02 -.195E+03 -.880E+00 0.582E+01 0.445E+01 0.161E-04 -.253E-04 0.533E-04 -.704E+02 -.134E+02 0.682E+02 0.779E+02 0.140E+02 -.707E+02 -.751E+01 -.609E+00 0.249E+01 -.447E-04 -.282E-06 0.166E-03 -.442E-01 -.351E+01 0.158E+03 -.301E+01 0.406E+01 -.163E+03 0.315E+01 -.527E+00 0.447E+01 0.263E-04 0.741E-05 0.131E-03 -.704E+02 -.134E+02 0.682E+02 0.779E+02 0.140E+02 -.707E+02 -.751E+01 -.609E+00 0.249E+01 -.447E-04 -.282E-06 0.166E-03 -.442E-01 -.351E+01 0.158E+03 -.301E+01 0.406E+01 -.163E+03 0.315E+01 -.527E+00 0.447E+01 0.263E-04 0.741E-05 0.131E-03 0.266E+02 0.247E+02 0.786E+02 -.285E+02 -.282E+02 -.819E+02 0.193E+01 0.358E+01 0.341E+01 0.321E-04 0.340E-04 0.193E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.359E+02 -.115E+03 -.685E+01 -.362E+01 0.172E+01 -.573E-04 -.418E-04 0.163E-03 0.266E+02 0.247E+02 0.786E+02 -.285E+02 -.282E+02 -.819E+02 0.193E+01 0.358E+01 0.341E+01 0.321E-04 0.340E-04 0.193E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.359E+02 -.115E+03 -.685E+01 -.362E+01 0.172E+01 -.573E-04 -.418E-04 0.163E-03 0.216E+01 -.189E+02 -.469E+02 -.327E+01 0.231E+02 0.414E+02 0.115E+01 -.413E+01 0.548E+01 0.193E-05 -.102E-04 -.702E-04 0.202E+02 0.602E+02 -.142E+03 -.208E+02 -.672E+02 0.140E+03 0.587E+00 0.699E+01 0.287E+01 -.176E-05 0.677E-04 -.155E-03 0.216E+01 -.189E+02 -.469E+02 -.327E+01 0.231E+02 0.414E+02 0.115E+01 -.413E+01 0.548E+01 0.193E-05 -.102E-04 -.702E-04 0.202E+02 0.602E+02 -.142E+03 -.208E+02 -.672E+02 0.140E+03 0.587E+00 0.699E+01 0.287E+01 -.176E-05 0.677E-04 -.155E-03 -.487E+02 0.157E+02 -.106E+03 0.549E+02 -.198E+02 0.104E+03 -.614E+01 0.414E+01 0.158E+01 -.271E-04 0.527E-05 -.991E-04 -.470E+02 -.201E+02 -.148E+03 0.531E+02 0.225E+02 0.145E+03 -.612E+01 -.240E+01 0.317E+01 -.461E-04 -.250E-05 -.164E-03 -.487E+02 0.157E+02 -.106E+03 0.549E+02 -.198E+02 0.104E+03 -.614E+01 0.414E+01 0.158E+01 -.271E-04 0.527E-05 -.991E-04 -.470E+02 -.201E+02 -.148E+03 0.531E+02 0.225E+02 0.145E+03 -.612E+01 -.240E+01 0.317E+01 -.461E-04 -.250E-05 -.164E-03 0.472E+02 0.156E+02 -.104E+03 -.532E+02 -.197E+02 0.103E+03 0.603E+01 0.412E+01 0.141E+01 -.211E-04 -.134E-04 -.114E-03 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.325E+01 0.401E-04 -.289E-04 -.182E-03 0.472E+02 0.156E+02 -.104E+03 -.532E+02 -.197E+02 0.103E+03 0.603E+01 0.412E+01 0.141E+01 -.211E-04 -.134E-04 -.114E-03 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.325E+01 0.401E-04 -.289E-04 -.182E-03 -.353E+01 -.134E+02 -.419E+02 0.467E+01 0.171E+02 0.367E+02 -.120E+01 -.369E+01 0.535E+01 0.108E-04 0.368E-04 -.108E-03 -.132E+02 0.674E+02 -.159E+03 0.134E+02 -.748E+02 0.157E+03 -.135E+00 0.751E+01 0.185E+01 -.459E-05 0.279E-04 -.200E-03 -.353E+01 -.134E+02 -.419E+02 0.467E+01 0.171E+02 0.367E+02 -.120E+01 -.369E+01 0.535E+01 0.108E-04 0.368E-04 -.108E-03 -.132E+02 0.674E+02 -.159E+03 0.134E+02 -.748E+02 0.157E+03 -.135E+00 0.751E+01 0.185E+01 -.459E-05 0.279E-04 -.200E-03 0.373E+02 -.705E+02 -.189E+03 -.413E+02 0.777E+02 0.189E+03 0.403E+01 -.725E+01 0.435E+00 0.493E-04 -.692E-04 -.309E-03 0.395E+02 0.107E+02 -.207E+01 -.461E+02 -.122E+02 -.219E+01 0.663E+01 0.152E+01 0.426E+01 0.743E-05 -.751E-05 -.595E-04 0.373E+02 -.705E+02 -.189E+03 -.413E+02 0.777E+02 0.189E+03 0.403E+01 -.725E+01 0.435E+00 0.493E-04 -.692E-04 -.309E-03 0.395E+02 0.107E+02 -.207E+01 -.461E+02 -.122E+02 -.219E+01 0.663E+01 0.152E+01 0.426E+01 0.743E-05 -.751E-05 -.595E-04 0.352E+02 0.439E+02 -.246E+03 -.387E+02 -.486E+02 0.251E+03 0.355E+01 0.479E+01 -.584E+01 0.570E-04 0.626E-04 -.458E-03 -.327E+02 0.201E+02 -.781E+01 0.390E+02 -.226E+02 0.391E+01 -.627E+01 0.257E+01 0.389E+01 0.176E-04 0.264E-05 -.747E-04 0.352E+02 0.439E+02 -.246E+03 -.387E+02 -.486E+02 0.251E+03 0.355E+01 0.479E+01 -.584E+01 0.570E-04 0.626E-04 -.458E-03 -.327E+02 0.201E+02 -.781E+01 0.390E+02 -.226E+02 0.391E+01 -.627E+01 0.257E+01 0.389E+01 0.176E-04 0.264E-05 -.747E-04 ----------------------------------------------------------------------------------------------- 0.122E+02 0.136E+02 0.177E+03 0.206E-12 0.821E-12 -.159E-11 -.122E+02 -.136E+02 -.177E+03 0.278E-02 0.218E-03 -.301E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08717 -0.17804 15.17527 0.114495 -0.011739 -0.032588 3.51807 4.77225 15.17527 0.114495 -0.011739 -0.032588 6.82703 9.16797 21.22457 -0.005341 -0.042615 -0.014279 3.22180 4.21767 21.22457 -0.005341 -0.042615 -0.014279 3.18284 8.17840 19.00004 0.030739 -0.142378 -0.139412 4.00739 1.46019 12.73979 0.033262 0.261377 0.158365 6.78807 3.22810 19.00004 0.030739 -0.142378 -0.139412 0.40216 6.41049 12.73979 0.033262 0.261377 0.158365 0.81672 2.41674 18.83127 -0.019416 0.032600 0.009711 6.52164 7.30023 12.28869 0.029267 -0.067821 -0.019761 4.42196 7.36704 18.83127 -0.019416 0.032600 0.009711 2.91640 2.34993 12.28869 0.029267 -0.067821 -0.019761 3.19938 8.69128 20.48281 -0.032972 0.004726 0.097735 4.16302 0.24371 11.97855 0.029328 -0.241467 -0.070734 6.80462 3.74098 20.48281 -0.032972 0.004726 0.097735 0.55778 5.19400 11.97855 0.029328 -0.241467 -0.070734 3.14712 9.35477 18.16247 -0.010154 0.012676 -0.003401 3.68675 1.04146 14.21473 0.003395 0.035966 0.075357 6.75236 4.40448 18.16247 -0.010154 0.012676 -0.003401 0.08151 5.99176 14.21473 0.003395 0.035966 0.075357 2.00462 7.28963 18.84741 0.062761 0.089603 0.027346 5.29058 2.25782 12.81427 0.001510 -0.044127 0.003402 5.60985 2.33933 18.84741 0.062761 0.089603 0.027346 1.68534 7.20812 12.81427 0.001510 -0.044127 0.003402 1.23354 0.63233 16.59957 0.023813 -0.041288 -0.008637 5.60613 8.69785 14.17144 -0.060657 0.056153 -0.081048 4.83878 5.58263 16.59957 0.023813 -0.041288 -0.008637 2.00089 3.74755 14.17144 -0.060657 0.056153 -0.081048 1.91518 5.00633 16.61243 -0.072831 0.092606 -0.026940 4.99935 4.64636 13.85882 -0.189506 -0.033263 0.042700 5.52041 0.05604 16.61243 -0.072831 0.092606 -0.026940 1.39411 9.59666 13.85882 -0.189506 -0.033263 0.042700 0.66520 7.77038 15.94436 -0.011778 -0.192272 -0.215908 6.84295 1.87725 14.76954 0.012472 0.068175 -0.156958 4.27044 2.82009 15.94436 -0.011778 -0.192272 -0.215908 3.23771 6.82754 14.76954 0.012472 0.068175 -0.156958 1.17901 0.59993 20.70622 -0.066857 0.014056 -0.018912 1.11552 7.84319 21.94274 0.053770 -0.018907 -0.028097 4.78425 5.55022 20.70622 -0.066857 0.014056 -0.018912 4.72076 2.89289 21.94274 0.053770 -0.018907 -0.028097 1.62652 5.49575 20.65053 0.049456 0.055516 -0.138204 1.71580 2.96936 22.00980 -0.141967 -0.036986 -0.091636 5.23175 0.54546 20.65053 0.049456 0.055516 -0.138204 5.32104 7.91966 22.00980 -0.141967 -0.036986 -0.091636 3.11394 5.25621 23.10261 -0.070913 -0.039802 0.065469 3.24257 3.39860 19.39050 0.013887 -0.017052 -0.033260 6.71918 0.30591 23.10261 -0.070913 -0.039802 0.065469 6.84780 8.34890 19.39050 0.013887 -0.017052 -0.033260 1.03168 1.38455 17.18103 -0.054210 0.056997 0.011048 5.98009 8.12320 13.37383 -0.000598 -0.006725 0.022067 4.63691 6.33484 17.18103 -0.054210 0.056997 0.011048 2.37486 3.17291 13.37383 -0.000598 -0.006725 0.022067 1.96038 0.14080 17.03093 -0.023452 -0.027361 -0.001885 4.96185 9.29904 13.72437 0.060906 -0.045828 -0.057618 5.56562 5.09110 17.03093 -0.023452 -0.027361 -0.001885 1.35661 4.34874 13.72437 0.060906 -0.045828 -0.057618 1.21380 4.55963 16.09420 0.017006 0.033883 0.013148 5.84992 5.15430 13.94668 0.088045 0.036134 0.023599 4.81903 9.50993 16.09420 0.017006 0.033883 0.013148 2.24468 0.20401 13.94668 0.088045 0.036134 0.023599 1.60135 5.93991 16.64987 0.038736 -0.097383 -0.007284 5.13461 3.85254 13.26684 0.028500 0.014003 0.002600 5.20658 0.98961 16.64987 0.038736 -0.097383 -0.007284 1.52937 8.80283 13.26684 0.028500 0.014003 0.002600 1.59868 7.84277 15.63080 -0.076960 0.041485 0.043470 6.24150 1.98877 13.91689 0.084512 0.015209 0.098970 5.20392 2.89247 15.63080 -0.076960 0.041485 0.043470 2.63627 6.93906 13.91689 0.084512 0.015209 0.098970 0.31565 7.05715 15.24420 0.035208 0.162445 0.134320 0.48220 2.32815 14.54520 -0.146312 -0.063542 0.025242 3.92088 2.10685 15.24420 0.035208 0.162445 0.134320 4.08744 7.27844 14.54520 -0.146312 -0.063542 0.025242 1.01941 1.19841 19.90530 0.022153 0.004262 0.036772 1.04681 6.92912 21.55348 -0.008174 0.046250 -0.000754 4.62465 6.14871 19.90530 0.022153 0.004262 0.036772 4.65204 1.97883 21.55348 -0.008174 0.046250 -0.000754 1.98222 0.05606 20.48603 0.023199 -0.005767 0.032555 1.95302 8.16259 21.49282 -0.057360 -0.026787 0.054065 5.58746 5.00635 20.48603 0.023199 -0.005767 0.032555 5.55826 3.21229 21.49282 -0.057360 -0.026787 0.054065 0.82150 4.94170 20.45034 0.029613 0.043371 0.013101 0.87053 3.26045 21.56292 0.121771 -0.081681 0.053345 4.42674 -0.00860 20.45034 0.029613 0.043371 0.013101 4.47576 8.21075 21.56292 0.121771 -0.081681 0.053345 1.80306 6.07016 19.82442 -0.045782 -0.049818 0.125506 1.72767 2.00879 21.75903 0.027021 0.083177 0.001084 5.40829 1.11986 19.82442 -0.045782 -0.049818 0.125506 5.33290 6.95908 21.75903 0.027021 0.083177 0.001084 2.62020 6.09878 23.06522 0.010535 -0.047288 0.033564 2.43367 3.20489 18.86345 -0.006564 0.019648 0.024765 6.22544 1.14848 23.06522 0.010535 -0.047288 0.033564 6.03891 8.15518 18.86345 -0.006564 0.019648 0.024765 -0.92858 -0.23512 23.78794 0.069223 0.077523 -0.100233 0.42870 8.01874 18.89625 -0.012782 0.024056 0.018243 2.67666 4.71517 23.78794 0.069223 0.077523 -0.100233 4.03394 3.06844 18.89625 -0.012782 0.024056 0.018243 ----------------------------------------------------------------------------------- total drift: -0.004769 0.000731 0.003255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8559328132 eV energy without entropy= -504.8559328132 energy(sigma->0) = -504.85593281 d Force = 0.2991168E-02[-0.127E-02, 0.725E-02] d Energy = 0.3124939E-02-0.134E-03 d Force =-0.1655105E+03[-0.165E+03,-0.166E+03] d Ewald =-0.1655101E+03-0.367E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1849276E-02 (-0.1213591E+00) number of electron 319.9999998 magnetization augmentation part 24.2688107 magnetization free energy = -0.499471226189E+03 energy without entropy= -0.499471226189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2462719E-02 (-0.2598000E-02) number of electron 319.9999998 magnetization augmentation part 24.2687179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 free energy = -0.499473688908E+03 energy without entropy= -0.499473688908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1005138E-03 (-0.4861205E-04) number of electron 319.9999998 magnetization augmentation part 24.2693090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 0.9667 1.8367 free energy = -0.499473588394E+03 energy without entropy= -0.499473588394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1583108E-04 (-0.3988232E-04) number of electron 319.9999998 magnetization augmentation part 24.2695844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.1099 1.0011 1.0011 free energy = -0.499473572563E+03 energy without entropy= -0.499473572563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 450( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4701942E-06 (-0.8594017E-05) number of electron 319.9999998 magnetization augmentation part 24.2695844 magnetization free energy = -0.499473572093E+03 energy without entropy= -0.499473572093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6923 2 -41.6923 3 -44.7037 4 -44.7037 5-100.1325 6 -96.2733 7-100.1325 8 -96.2733 9 -79.8748 10 -75.9058 11 -79.8748 12 -75.9058 13 -80.2670 14 -75.6389 15 -80.2670 16 -75.6389 17 -79.4661 18 -76.3161 19 -79.4661 20 -76.3161 21 -79.8172 22 -76.1486 23 -79.8172 24 -76.1486 25 -78.5246 26 -77.2063 27 -78.5246 28 -77.2063 29 -78.5775 30 -76.7214 31 -78.5775 32 -76.7214 33 -77.5259 34 -77.3658 35 -77.5259 36 -77.3658 37 -80.8051 38 -80.7095 39 -80.8051 40 -80.7095 41 -80.7280 42 -80.6783 43 -80.7280 44 -80.6783 45 -81.5316 46 -79.9430 47 -81.5316 48 -79.9430 49 -42.5083 50 -39.4470 51 -42.5083 52 -39.4470 53 -42.2709 54 -40.7264 55 -42.2709 56 -40.7264 57 -42.2899 58 -40.0543 59 -42.2899 60 -40.0543 61 -42.1508 62 -39.8953 63 -42.1508 64 -39.8953 65 -41.3953 66 -39.7351 67 -41.3953 68 -39.7351 69 -39.8934 70 -41.0576 71 -39.8934 72 -41.0576 73 -43.6971 74 -44.1700 75 -43.6971 76 -44.1700 77 -44.2147 78 -44.0586 79 -44.2147 80 -44.0586 81 -44.1193 82 -44.1138 83 -44.1193 84 -44.1138 85 -43.4842 86 -44.1381 87 -43.4842 88 -44.1381 89 -45.2894 90 -43.3621 91 -45.2894 92 -43.3621 93 -45.3120 94 -43.2435 95 -45.3120 96 -43.2435 E-fermi : -1.9568 XC(G=0): -4.2160 alpha+bet : -3.1374 Fermi energy: -1.9568380730 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5903 2.00000 2 -28.5719 2.00000 3 -26.2240 2.00000 4 -26.2088 2.00000 5 -25.7271 2.00000 6 -25.6323 2.00000 7 -25.5409 2.00000 8 -25.4650 2.00000 9 -25.4606 2.00000 10 -25.2237 2.00000 11 -25.0998 2.00000 12 -25.0576 2.00000 13 -24.7248 2.00000 14 -24.7030 2.00000 15 -24.6706 2.00000 16 -24.6585 2.00000 17 -24.4147 2.00000 18 -24.4082 2.00000 19 -24.3880 2.00000 20 -24.3599 2.00000 21 -24.2259 2.00000 22 -24.1216 2.00000 23 -23.3447 2.00000 24 -23.3187 2.00000 25 -23.2419 2.00000 26 -23.2395 2.00000 27 -22.1493 2.00000 28 -22.1485 2.00000 29 -21.8668 2.00000 30 -21.8655 2.00000 31 -21.7721 2.00000 32 -21.6864 2.00000 33 -21.4275 2.00000 34 -21.3052 2.00000 35 -20.6733 2.00000 36 -20.5903 2.00000 37 -20.4965 2.00000 38 -20.4651 2.00000 39 -20.3395 2.00000 40 -20.2614 2.00000 41 -14.8934 2.00000 42 -14.5153 2.00000 43 -14.0513 2.00000 44 -14.0088 2.00000 45 -13.8795 2.00000 46 -13.7740 2.00000 47 -13.5068 2.00000 48 -13.1941 2.00000 49 -12.9530 2.00000 50 -12.8477 2.00000 51 -12.8459 2.00000 52 -12.8296 2.00000 53 -12.6357 2.00000 54 -12.5972 2.00000 55 -12.0609 2.00000 56 -11.9093 2.00000 57 -11.8645 2.00000 58 -11.6853 2.00000 59 -11.6430 2.00000 60 -11.2854 2.00000 61 -11.2130 2.00000 62 -11.2002 2.00000 63 -11.1401 2.00000 64 -10.9895 2.00000 65 -10.8869 2.00000 66 -10.8661 2.00000 67 -10.7680 2.00000 68 -10.6778 2.00000 69 -10.5781 2.00000 70 -10.5497 2.00000 71 -10.3851 2.00000 72 -10.3310 2.00000 73 -10.2395 2.00000 74 -10.1039 2.00000 75 -10.0674 2.00000 76 -10.0455 2.00000 77 -10.0332 2.00000 78 -9.8215 2.00000 79 -9.7878 2.00000 80 -9.7738 2.00000 81 -9.6836 2.00000 82 -9.6681 2.00000 83 -9.6161 2.00000 84 -9.5174 2.00000 85 -9.2051 2.00000 86 -8.8973 2.00000 87 -8.8480 2.00000 88 -8.6887 2.00000 89 -8.5668 2.00000 90 -8.5300 2.00000 91 -8.4865 2.00000 92 -8.3913 2.00000 93 -8.3741 2.00000 94 -8.3538 2.00000 95 -8.2975 2.00000 96 -8.2558 2.00000 97 -8.1710 2.00000 98 -8.0972 2.00000 99 -8.0801 2.00000 100 -8.0272 2.00000 101 -7.9993 2.00000 102 -7.9645 2.00000 103 -7.9413 2.00000 104 -7.9244 2.00000 105 -7.8828 2.00000 106 -7.8647 2.00000 107 -7.7963 2.00000 108 -7.7905 2.00000 109 -7.7528 2.00000 110 -7.5951 2.00000 111 -7.5890 2.00000 112 -7.5633 2.00000 113 -7.5329 2.00000 114 -7.3960 2.00000 115 -7.3437 2.00000 116 -7.0846 2.00000 117 -6.9983 2.00000 118 -6.8978 2.00000 119 -6.8722 2.00000 120 -6.8299 2.00000 121 -6.7527 2.00000 122 -6.7166 2.00000 123 -6.6158 2.00000 124 -6.6090 2.00000 125 -6.4216 2.00000 126 -6.4151 2.00000 127 -6.3002 2.00000 128 -6.2856 2.00000 129 -6.2365 2.00000 130 -6.2015 2.00000 131 -6.0913 2.00000 132 -6.0318 2.00000 133 -5.4970 2.00000 134 -5.4318 2.00000 135 -5.3576 2.00000 136 -5.2711 2.00000 137 -5.1403 2.00000 138 -5.0560 2.00000 139 -4.9818 2.00000 140 -4.8155 2.00000 141 -4.6344 2.00000 142 -4.6126 2.00000 143 -4.5620 2.00000 144 -4.4157 2.00000 145 -4.4102 2.00000 146 -4.3517 2.00000 147 -4.1085 2.00000 148 -4.0798 2.00000 149 -4.0482 2.00000 150 -4.0155 2.00000 151 -3.9261 2.00000 152 -3.9111 2.00000 153 -3.6311 2.00000 154 -3.5301 2.00000 155 -2.6329 2.00000 156 -2.5899 2.00000 157 -2.4870 2.00000 158 -2.3756 2.00000 159 -2.2037 2.00000 160 -2.1917 2.00000 161 -1.3868 0.00000 162 -0.0951 0.00000 163 0.1173 0.00000 164 0.5327 0.00000 165 1.1047 0.00000 166 1.3460 0.00000 167 1.7858 0.00000 168 1.8752 0.00000 169 1.9583 0.00000 170 2.0320 0.00000 171 2.1149 0.00000 172 2.3646 0.00000 173 2.4650 0.00000 174 2.4761 0.00000 175 2.6382 0.00000 176 2.7817 0.00000 177 2.8824 0.00000 178 2.8874 0.00000 179 2.9591 0.00000 180 3.0300 0.00000 181 3.0310 0.00000 182 3.2164 0.00000 183 3.2780 0.00000 184 3.3500 0.00000 185 3.4053 0.00000 186 3.4786 0.00000 187 3.6461 0.00000 188 3.7250 0.00000 189 3.7993 0.00000 190 3.8328 0.00000 191 3.8766 0.00000 192 4.0203 0.00000 193 4.1071 0.00000 194 4.1121 0.00000 195 4.2142 0.00000 196 4.2181 0.00000 197 4.2972 0.00000 198 4.4536 0.00000 199 4.4849 0.00000 200 4.5760 0.00000 201 4.7871 0.00000 202 5.0575 0.00000 203 5.1007 0.00000 204 5.1186 0.00000 205 5.1568 0.00000 206 5.1868 0.00000 207 5.2076 0.00000 208 5.2736 0.00000 209 5.3792 0.00000 210 5.3961 0.00000 211 5.4015 0.00000 212 5.4486 0.00000 213 5.5161 0.00000 214 5.5567 0.00000 215 5.5770 0.00000 216 5.6364 0.00000 217 5.6800 0.00000 218 5.7638 0.00000 219 5.7947 0.00000 220 5.7970 0.00000 221 5.8012 0.00000 222 5.9251 0.00000 223 5.9933 0.00000 224 6.0178 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5837 2.00000 2 -28.5745 2.00000 3 -26.2193 2.00000 4 -26.2117 2.00000 5 -25.7109 2.00000 6 -25.6669 2.00000 7 -25.5156 2.00000 8 -25.4781 2.00000 9 -25.4144 2.00000 10 -25.2947 2.00000 11 -25.0962 2.00000 12 -25.0750 2.00000 13 -24.7186 2.00000 14 -24.7077 2.00000 15 -24.7058 2.00000 16 -24.6947 2.00000 17 -24.4938 2.00000 18 -24.4752 2.00000 19 -24.2708 2.00000 20 -24.2382 2.00000 21 -24.1933 2.00000 22 -24.1152 2.00000 23 -23.3398 2.00000 24 -23.3269 2.00000 25 -23.2406 2.00000 26 -23.2396 2.00000 27 -22.1443 2.00000 28 -22.1432 2.00000 29 -21.9203 2.00000 30 -21.9132 2.00000 31 -21.7120 2.00000 32 -21.6715 2.00000 33 -21.3839 2.00000 34 -21.3257 2.00000 35 -20.6464 2.00000 36 -20.6025 2.00000 37 -20.5031 2.00000 38 -20.4888 2.00000 39 -20.3159 2.00000 40 -20.2776 2.00000 41 -14.8607 2.00000 42 -14.6882 2.00000 43 -14.0432 2.00000 44 -14.0188 2.00000 45 -13.8838 2.00000 46 -13.8201 2.00000 47 -13.3690 2.00000 48 -13.2728 2.00000 49 -13.1059 2.00000 50 -13.0878 2.00000 51 -12.8098 2.00000 52 -12.7864 2.00000 53 -12.5849 2.00000 54 -12.5229 2.00000 55 -11.9995 2.00000 56 -11.9843 2.00000 57 -11.6413 2.00000 58 -11.5474 2.00000 59 -11.5398 2.00000 60 -11.3148 2.00000 61 -11.2165 2.00000 62 -11.1942 2.00000 63 -11.0749 2.00000 64 -10.9800 2.00000 65 -10.9131 2.00000 66 -10.9054 2.00000 67 -10.7974 2.00000 68 -10.6624 2.00000 69 -10.5403 2.00000 70 -10.5125 2.00000 71 -10.3019 2.00000 72 -10.2777 2.00000 73 -10.1479 2.00000 74 -10.1150 2.00000 75 -10.0914 2.00000 76 -10.0645 2.00000 77 -10.0452 2.00000 78 -9.9901 2.00000 79 -9.7607 2.00000 80 -9.7473 2.00000 81 -9.7007 2.00000 82 -9.6406 2.00000 83 -9.5690 2.00000 84 -9.4947 2.00000 85 -9.1718 2.00000 86 -8.9648 2.00000 87 -8.8525 2.00000 88 -8.7303 2.00000 89 -8.6149 2.00000 90 -8.5712 2.00000 91 -8.3951 2.00000 92 -8.3688 2.00000 93 -8.3468 2.00000 94 -8.3249 2.00000 95 -8.2750 2.00000 96 -8.2524 2.00000 97 -8.2134 2.00000 98 -8.1354 2.00000 99 -8.0891 2.00000 100 -8.0576 2.00000 101 -8.0422 2.00000 102 -8.0133 2.00000 103 -8.0051 2.00000 104 -7.9761 2.00000 105 -7.8892 2.00000 106 -7.8363 2.00000 107 -7.7996 2.00000 108 -7.7149 2.00000 109 -7.6749 2.00000 110 -7.6632 2.00000 111 -7.5910 2.00000 112 -7.5865 2.00000 113 -7.5434 2.00000 114 -7.5382 2.00000 115 -7.2611 2.00000 116 -7.1682 2.00000 117 -6.9466 2.00000 118 -6.9439 2.00000 119 -6.8590 2.00000 120 -6.7904 2.00000 121 -6.7672 2.00000 122 -6.7470 2.00000 123 -6.5413 2.00000 124 -6.5286 2.00000 125 -6.4365 2.00000 126 -6.4057 2.00000 127 -6.3594 2.00000 128 -6.2704 2.00000 129 -6.2563 2.00000 130 -6.2342 2.00000 131 -6.1469 2.00000 132 -6.1248 2.00000 133 -5.5217 2.00000 134 -5.4803 2.00000 135 -5.3452 2.00000 136 -5.2819 2.00000 137 -5.0884 2.00000 138 -5.0483 2.00000 139 -4.9288 2.00000 140 -4.8664 2.00000 141 -4.6343 2.00000 142 -4.6205 2.00000 143 -4.5109 2.00000 144 -4.4516 2.00000 145 -4.4295 2.00000 146 -4.4056 2.00000 147 -4.1281 2.00000 148 -4.1279 2.00000 149 -4.0167 2.00000 150 -3.9814 2.00000 151 -3.9264 2.00000 152 -3.9250 2.00000 153 -3.5999 2.00000 154 -3.5481 2.00000 155 -2.6091 2.00000 156 -2.5894 2.00000 157 -2.4572 2.00000 158 -2.4016 2.00000 159 -2.2069 2.00000 160 -2.2016 2.00000 161 -1.0131 0.00000 162 -0.2594 0.00000 163 0.4526 0.00000 164 0.6560 0.00000 165 0.8198 0.00000 166 1.3666 0.00000 167 1.5031 0.00000 168 1.7297 0.00000 169 1.9083 0.00000 170 2.0551 0.00000 171 2.2078 0.00000 172 2.3803 0.00000 173 2.4751 0.00000 174 2.5628 0.00000 175 2.5970 0.00000 176 2.6947 0.00000 177 2.8707 0.00000 178 2.9714 0.00000 179 3.0155 0.00000 180 3.0956 0.00000 181 3.1167 0.00000 182 3.1806 0.00000 183 3.3590 0.00000 184 3.3608 0.00000 185 3.4677 0.00000 186 3.4779 0.00000 187 3.5552 0.00000 188 3.5576 0.00000 189 3.7729 0.00000 190 3.9458 0.00000 191 3.9528 0.00000 192 4.0485 0.00000 193 4.2551 0.00000 194 4.2748 0.00000 195 4.3369 0.00000 196 4.4057 0.00000 197 4.4264 0.00000 198 4.4619 0.00000 199 4.6471 0.00000 200 4.6570 0.00000 201 4.7420 0.00000 202 4.7982 0.00000 203 4.8861 0.00000 204 5.0038 0.00000 205 5.0357 0.00000 206 5.1308 0.00000 207 5.1405 0.00000 208 5.2288 0.00000 209 5.2772 0.00000 210 5.3198 0.00000 211 5.3669 0.00000 212 5.3944 0.00000 213 5.5443 0.00000 214 5.5776 0.00000 215 5.6762 0.00000 216 5.6813 0.00000 217 5.7601 0.00000 218 5.7931 0.00000 219 5.8131 0.00000 220 5.8268 0.00000 221 5.8496 0.00000 222 5.8811 0.00000 223 5.9660 0.00000 224 6.0342 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5812 2.00000 2 -28.5812 2.00000 3 -26.2161 2.00000 4 -26.2161 2.00000 5 -25.6765 2.00000 6 -25.6765 2.00000 7 -25.5614 2.00000 8 -25.5614 2.00000 9 -25.2559 2.00000 10 -25.2559 2.00000 11 -25.1163 2.00000 12 -25.1163 2.00000 13 -24.7140 2.00000 14 -24.7140 2.00000 15 -24.6622 2.00000 16 -24.6622 2.00000 17 -24.4102 2.00000 18 -24.4102 2.00000 19 -24.3751 2.00000 20 -24.3751 2.00000 21 -24.1694 2.00000 22 -24.1694 2.00000 23 -23.3319 2.00000 24 -23.3319 2.00000 25 -23.2409 2.00000 26 -23.2409 2.00000 27 -22.1489 2.00000 28 -22.1489 2.00000 29 -21.8668 2.00000 30 -21.8668 2.00000 31 -21.7293 2.00000 32 -21.7293 2.00000 33 -21.3704 2.00000 34 -21.3704 2.00000 35 -20.6287 2.00000 36 -20.6287 2.00000 37 -20.4779 2.00000 38 -20.4779 2.00000 39 -20.3014 2.00000 40 -20.3014 2.00000 41 -14.7528 2.00000 42 -14.7528 2.00000 43 -14.0201 2.00000 44 -14.0201 2.00000 45 -13.6607 2.00000 46 -13.6607 2.00000 47 -13.4980 2.00000 48 -13.4980 2.00000 49 -12.9170 2.00000 50 -12.9170 2.00000 51 -12.8057 2.00000 52 -12.8057 2.00000 53 -12.6660 2.00000 54 -12.6660 2.00000 55 -11.9399 2.00000 56 -11.9399 2.00000 57 -11.7123 2.00000 58 -11.7123 2.00000 59 -11.5290 2.00000 60 -11.5290 2.00000 61 -11.2133 2.00000 62 -11.2133 2.00000 63 -11.0393 2.00000 64 -11.0393 2.00000 65 -10.8841 2.00000 66 -10.8841 2.00000 67 -10.7802 2.00000 68 -10.7802 2.00000 69 -10.5464 2.00000 70 -10.5464 2.00000 71 -10.3531 2.00000 72 -10.3531 2.00000 73 -10.1358 2.00000 74 -10.1358 2.00000 75 -10.0846 2.00000 76 -10.0846 2.00000 77 -9.8577 2.00000 78 -9.8577 2.00000 79 -9.8032 2.00000 80 -9.8032 2.00000 81 -9.6990 2.00000 82 -9.6990 2.00000 83 -9.5874 2.00000 84 -9.5874 2.00000 85 -9.0468 2.00000 86 -9.0468 2.00000 87 -8.7227 2.00000 88 -8.7227 2.00000 89 -8.5481 2.00000 90 -8.5481 2.00000 91 -8.4736 2.00000 92 -8.4736 2.00000 93 -8.3192 2.00000 94 -8.3192 2.00000 95 -8.2811 2.00000 96 -8.2811 2.00000 97 -8.1698 2.00000 98 -8.1698 2.00000 99 -8.0390 2.00000 100 -8.0390 2.00000 101 -8.0167 2.00000 102 -8.0167 2.00000 103 -7.8842 2.00000 104 -7.8842 2.00000 105 -7.8278 2.00000 106 -7.8278 2.00000 107 -7.7759 2.00000 108 -7.7759 2.00000 109 -7.7420 2.00000 110 -7.7420 2.00000 111 -7.5595 2.00000 112 -7.5595 2.00000 113 -7.5312 2.00000 114 -7.5312 2.00000 115 -7.2259 2.00000 116 -7.2259 2.00000 117 -6.9452 2.00000 118 -6.9452 2.00000 119 -6.8908 2.00000 120 -6.8908 2.00000 121 -6.7424 2.00000 122 -6.7424 2.00000 123 -6.5242 2.00000 124 -6.5242 2.00000 125 -6.3832 2.00000 126 -6.3832 2.00000 127 -6.3011 2.00000 128 -6.3011 2.00000 129 -6.2567 2.00000 130 -6.2567 2.00000 131 -6.0686 2.00000 132 -6.0686 2.00000 133 -5.4446 2.00000 134 -5.4446 2.00000 135 -5.3164 2.00000 136 -5.3164 2.00000 137 -5.1048 2.00000 138 -5.1048 2.00000 139 -4.8862 2.00000 140 -4.8862 2.00000 141 -4.6042 2.00000 142 -4.6042 2.00000 143 -4.4745 2.00000 144 -4.4745 2.00000 145 -4.4263 2.00000 146 -4.4263 2.00000 147 -4.1172 2.00000 148 -4.1172 2.00000 149 -3.9972 2.00000 150 -3.9972 2.00000 151 -3.9408 2.00000 152 -3.9408 2.00000 153 -3.5795 2.00000 154 -3.5795 2.00000 155 -2.6043 2.00000 156 -2.6043 2.00000 157 -2.4310 2.00000 158 -2.4310 2.00000 159 -2.2028 2.00000 160 -2.2028 2.00000 161 -0.9322 0.00000 162 -0.9322 0.00000 163 0.5100 0.00000 164 0.5100 0.00000 165 1.3661 0.00000 166 1.3661 0.00000 167 1.6481 0.00000 168 1.6481 0.00000 169 2.0234 0.00000 170 2.0234 0.00000 171 2.2743 0.00000 172 2.2743 0.00000 173 2.5826 0.00000 174 2.5826 0.00000 175 2.6755 0.00000 176 2.6755 0.00000 177 2.8775 0.00000 178 2.8775 0.00000 179 2.9772 0.00000 180 2.9772 0.00000 181 3.1128 0.00000 182 3.1128 0.00000 183 3.2416 0.00000 184 3.2416 0.00000 185 3.4686 0.00000 186 3.4686 0.00000 187 3.5852 0.00000 188 3.5852 0.00000 189 3.7646 0.00000 190 3.7646 0.00000 191 3.9074 0.00000 192 3.9074 0.00000 193 4.2995 0.00000 194 4.2995 0.00000 195 4.3872 0.00000 196 4.3872 0.00000 197 4.4543 0.00000 198 4.4543 0.00000 199 4.6113 0.00000 200 4.6113 0.00000 201 4.8426 0.00000 202 4.8426 0.00000 203 4.9107 0.00000 204 4.9107 0.00000 205 5.0111 0.00000 206 5.0111 0.00000 207 5.2237 0.00000 208 5.2237 0.00000 209 5.3295 0.00000 210 5.3295 0.00000 211 5.4440 0.00000 212 5.4440 0.00000 213 5.5024 0.00000 214 5.5024 0.00000 215 5.6102 0.00000 216 5.6102 0.00000 217 5.7692 0.00000 218 5.7692 0.00000 219 5.9145 0.00000 220 5.9145 0.00000 221 5.9769 0.00000 222 5.9769 0.00000 223 6.0624 0.00000 224 6.0624 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5793 2.00000 2 -28.5789 2.00000 3 -26.2161 2.00000 4 -26.2143 2.00000 5 -25.6743 2.00000 6 -25.6560 2.00000 7 -25.5893 2.00000 8 -25.5720 2.00000 9 -25.2470 2.00000 10 -25.2361 2.00000 11 -25.1548 2.00000 12 -25.1167 2.00000 13 -24.7183 2.00000 14 -24.7146 2.00000 15 -24.7116 2.00000 16 -24.7037 2.00000 17 -24.4905 2.00000 18 -24.4719 2.00000 19 -24.2614 2.00000 20 -24.2512 2.00000 21 -24.1499 2.00000 22 -24.1465 2.00000 23 -23.3378 2.00000 24 -23.3281 2.00000 25 -23.2423 2.00000 26 -23.2389 2.00000 27 -22.1443 2.00000 28 -22.1437 2.00000 29 -21.9308 2.00000 30 -21.9095 2.00000 31 -21.7033 2.00000 32 -21.6657 2.00000 33 -21.3829 2.00000 34 -21.3333 2.00000 35 -20.6554 2.00000 36 -20.5956 2.00000 37 -20.4979 2.00000 38 -20.4927 2.00000 39 -20.3232 2.00000 40 -20.2700 2.00000 41 -14.7978 2.00000 42 -14.7875 2.00000 43 -14.0249 2.00000 44 -14.0191 2.00000 45 -13.7691 2.00000 46 -13.7582 2.00000 47 -13.4289 2.00000 48 -13.4254 2.00000 49 -13.1092 2.00000 50 -13.0738 2.00000 51 -12.8173 2.00000 52 -12.8054 2.00000 53 -12.5718 2.00000 54 -12.5432 2.00000 55 -11.9065 2.00000 56 -11.8117 2.00000 57 -11.7175 2.00000 58 -11.7018 2.00000 59 -11.4976 2.00000 60 -11.3221 2.00000 61 -11.2562 2.00000 62 -11.1426 2.00000 63 -11.0469 2.00000 64 -11.0198 2.00000 65 -10.9316 2.00000 66 -10.8713 2.00000 67 -10.8253 2.00000 68 -10.6919 2.00000 69 -10.5961 2.00000 70 -10.4037 2.00000 71 -10.3185 2.00000 72 -10.2094 2.00000 73 -10.1413 2.00000 74 -10.1376 2.00000 75 -10.0797 2.00000 76 -10.0552 2.00000 77 -10.0261 2.00000 78 -9.9961 2.00000 79 -9.7484 2.00000 80 -9.7431 2.00000 81 -9.7080 2.00000 82 -9.6574 2.00000 83 -9.5842 2.00000 84 -9.5431 2.00000 85 -9.1214 2.00000 86 -9.0977 2.00000 87 -8.7746 2.00000 88 -8.7676 2.00000 89 -8.6558 2.00000 90 -8.5906 2.00000 91 -8.3810 2.00000 92 -8.3721 2.00000 93 -8.3205 2.00000 94 -8.2931 2.00000 95 -8.2922 2.00000 96 -8.2520 2.00000 97 -8.2168 2.00000 98 -8.1713 2.00000 99 -8.1239 2.00000 100 -8.1093 2.00000 101 -8.0249 2.00000 102 -8.0061 2.00000 103 -7.8988 2.00000 104 -7.8956 2.00000 105 -7.8335 2.00000 106 -7.8110 2.00000 107 -7.8002 2.00000 108 -7.7010 2.00000 109 -7.6959 2.00000 110 -7.6384 2.00000 111 -7.6346 2.00000 112 -7.5865 2.00000 113 -7.5525 2.00000 114 -7.5062 2.00000 115 -7.3184 2.00000 116 -7.1554 2.00000 117 -7.0617 2.00000 118 -6.9440 2.00000 119 -6.8599 2.00000 120 -6.7858 2.00000 121 -6.7648 2.00000 122 -6.7308 2.00000 123 -6.5611 2.00000 124 -6.4711 2.00000 125 -6.4513 2.00000 126 -6.3914 2.00000 127 -6.3809 2.00000 128 -6.2990 2.00000 129 -6.2447 2.00000 130 -6.2370 2.00000 131 -6.1347 2.00000 132 -6.1277 2.00000 133 -5.5436 2.00000 134 -5.4469 2.00000 135 -5.3349 2.00000 136 -5.2716 2.00000 137 -5.0744 2.00000 138 -5.0643 2.00000 139 -4.9408 2.00000 140 -4.8798 2.00000 141 -4.6291 2.00000 142 -4.5927 2.00000 143 -4.5286 2.00000 144 -4.4847 2.00000 145 -4.4246 2.00000 146 -4.3962 2.00000 147 -4.1172 2.00000 148 -4.1126 2.00000 149 -4.0342 2.00000 150 -3.9839 2.00000 151 -3.9342 2.00000 152 -3.9229 2.00000 153 -3.5960 2.00000 154 -3.5439 2.00000 155 -2.6084 2.00000 156 -2.5944 2.00000 157 -2.4775 2.00000 158 -2.3780 2.00000 159 -2.2201 2.00000 160 -2.1851 2.00000 161 -0.6527 0.00000 162 -0.6463 0.00000 163 0.3527 0.00000 164 0.4459 0.00000 165 1.0860 0.00000 166 1.1288 0.00000 167 1.6449 0.00000 168 1.8088 0.00000 169 2.0696 0.00000 170 2.1213 0.00000 171 2.2599 0.00000 172 2.4114 0.00000 173 2.4798 0.00000 174 2.5387 0.00000 175 2.7582 0.00000 176 2.7650 0.00000 177 2.8438 0.00000 178 2.9359 0.00000 179 3.0607 0.00000 180 3.1194 0.00000 181 3.1295 0.00000 182 3.1748 0.00000 183 3.3030 0.00000 184 3.3750 0.00000 185 3.4070 0.00000 186 3.5278 0.00000 187 3.5329 0.00000 188 3.6046 0.00000 189 3.6607 0.00000 190 3.7366 0.00000 191 3.9700 0.00000 192 4.0085 0.00000 193 4.1683 0.00000 194 4.1778 0.00000 195 4.2994 0.00000 196 4.4160 0.00000 197 4.5513 0.00000 198 4.5522 0.00000 199 4.6616 0.00000 200 4.6892 0.00000 201 4.8015 0.00000 202 4.8071 0.00000 203 4.8711 0.00000 204 4.9131 0.00000 205 4.9316 0.00000 206 5.0112 0.00000 207 5.1362 0.00000 208 5.1504 0.00000 209 5.1776 0.00000 210 5.3468 0.00000 211 5.4418 0.00000 212 5.4633 0.00000 213 5.5412 0.00000 214 5.5520 0.00000 215 5.5867 0.00000 216 5.6123 0.00000 217 5.6306 0.00000 218 5.7271 0.00000 219 5.7767 0.00000 220 5.8119 0.00000 221 5.8514 0.00000 222 5.8889 0.00000 223 5.9094 0.00000 224 5.9469 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.003 0.010 -0.009 -0.005 0.021 -0.017 -0.001 -0.003 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.906 -0.001 0.002 10.342 -0.001 -0.005 10.342 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.021 -0.001 10.343 0.002 -0.001 14.568 0.003 -0.005 -0.017 -0.001 0.002 10.342 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.007 -0.001 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.007 0.002 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.007 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 0.007 -0.036 0.022 -0.001 0.004 -0.004 0.006 0.015 -0.010 -0.018 0.016 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.095 0.008 0.003 -0.010 -0.001 -0.000 -0.001 -0.003 -0.002 -0.003 -0.013 -0.036 0.001 0.008 0.096 -0.011 -0.001 -0.010 0.001 -0.005 0.001 0.002 0.014 -0.005 0.022 -0.001 0.003 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.006 -0.001 -0.001 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.015 -0.001 -0.003 0.001 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.018 0.001 -0.003 0.014 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.011 0.016 -0.001 -0.013 -0.005 0.006 0.001 0.001 -0.001 0.006 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288607 Edisp (eV): -5.38363 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80502.01537 81001.25749-87530.73946 -355.44840 342.09379 359.48563 Hartree 85280.14191 85644.37148-79720.59786 -204.59398 157.20419 219.69776 E(xc) -1470.79332 -1470.02116 -1473.38564 -0.71219 0.97392 1.00039 Local ************************162886.99184 536.38820 -458.38951 -552.39225 n-local -842.81645 -833.55641 -857.26119 -2.28549 -0.23524 0.72292 augment 207.50894 208.14879 219.82108 1.49426 -2.67345 -1.61986 Kinetic 6077.55485 6071.27971 6265.03252 24.59132 -38.49076 -27.38150 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85027 -6.73821 -5.99578 0.15051 -0.07395 -0.03820 ------------------------------------------------------------------------------------- Total 2.58710 0.40209 -3.39586 -0.41577 0.40898 -0.52511 in kB 2.23319 0.34709 -2.93131 -0.35889 0.35304 -0.45328 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.453E+01 -.373E+00 0.148E+03 -.363E+01 0.646E+00 -.149E+03 -.798E+00 -.289E+00 0.122E+01 0.168E-04 -.663E-04 -.943E-03 0.453E+01 -.373E+00 0.148E+03 -.363E+01 0.646E+00 -.149E+03 -.798E+00 -.289E+00 0.122E+01 0.168E-04 -.663E-04 -.943E-03 -.339E+01 0.114E+01 -.285E+03 0.321E+01 -.176E+01 0.285E+03 0.188E+00 0.578E+00 0.105E+01 -.187E-03 -.104E-03 -.964E-03 -.339E+01 0.114E+01 -.285E+03 0.321E+01 -.176E+01 0.285E+03 0.188E+00 0.578E+00 0.105E+01 -.187E-03 -.104E-03 -.964E-03 -.370E+01 -.270E+01 -.295E+03 0.298E+01 0.444E+01 0.289E+03 0.738E+00 -.188E+01 0.580E+01 0.371E-03 -.606E-04 0.819E-03 0.712E+00 0.412E+01 0.997E+03 -.171E+01 -.683E+01 -.100E+04 0.103E+01 0.296E+01 0.524E+01 -.609E-03 0.531E-03 -.364E-02 -.370E+01 -.270E+01 -.295E+03 0.298E+01 0.444E+01 0.289E+03 0.738E+00 -.188E+01 0.580E+01 0.371E-03 -.606E-04 0.819E-03 0.712E+00 0.412E+01 0.997E+03 -.171E+01 -.683E+01 -.100E+04 0.103E+01 0.296E+01 0.524E+01 -.609E-03 0.531E-03 -.364E-02 -.188E+03 0.116E+03 -.205E+03 0.224E+03 -.138E+03 0.196E+03 -.358E+02 0.222E+02 0.854E+01 -.737E-03 -.330E-03 0.193E-02 0.207E+03 -.132E+03 0.118E+04 -.240E+03 0.157E+03 -.120E+04 0.332E+02 -.242E+02 0.231E+02 -.307E-02 0.209E-02 -.522E-02 -.188E+03 0.116E+03 -.205E+03 0.224E+03 -.138E+03 0.196E+03 -.358E+02 0.222E+02 0.854E+01 -.737E-03 -.330E-03 0.193E-02 0.207E+03 -.132E+03 0.118E+04 -.240E+03 0.157E+03 -.120E+04 0.332E+02 -.242E+02 0.231E+02 -.307E-02 0.209E-02 -.522E-02 -.151E+01 -.837E+02 -.876E+03 0.198E+01 0.940E+02 0.906E+03 -.509E+00 -.103E+02 -.308E+02 -.530E-04 -.980E-03 -.540E-03 -.259E+02 0.241E+03 0.124E+04 0.311E+02 -.284E+03 -.127E+04 -.516E+01 0.433E+02 0.302E+02 0.378E-02 -.537E-02 0.684E-04 -.151E+01 -.837E+02 -.876E+03 0.198E+01 0.940E+02 0.906E+03 -.509E+00 -.103E+02 -.308E+02 -.530E-04 -.980E-03 -.540E-03 -.259E+02 0.241E+03 0.124E+04 0.311E+02 -.284E+03 -.127E+04 -.516E+01 0.433E+02 0.302E+02 0.378E-02 -.537E-02 0.684E-04 -.927E+01 -.209E+03 0.179E+02 0.109E+02 0.251E+03 -.476E+02 -.168E+01 -.417E+02 0.297E+02 0.976E-03 -.274E-03 0.114E-02 0.686E+02 0.949E+02 0.465E+03 -.756E+02 -.108E+03 -.435E+03 0.692E+01 0.132E+02 -.305E+02 -.113E-02 0.262E-03 -.242E-02 -.927E+01 -.209E+03 0.179E+02 0.109E+02 0.251E+03 -.476E+02 -.168E+01 -.417E+02 0.297E+02 0.976E-03 -.274E-03 0.114E-02 0.686E+02 0.949E+02 0.465E+03 -.756E+02 -.108E+03 -.435E+03 0.692E+01 0.132E+02 -.305E+02 -.113E-02 0.262E-03 -.242E-02 0.174E+03 0.138E+03 -.206E+03 -.208E+03 -.163E+03 0.195E+03 0.343E+02 0.257E+02 0.110E+02 -.349E-04 -.410E-03 -.261E-03 -.232E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.728E+01 0.224E-02 0.832E-03 -.320E-02 0.174E+03 0.138E+03 -.206E+03 -.208E+03 -.163E+03 0.195E+03 0.343E+02 0.257E+02 0.110E+02 -.349E-04 -.410E-03 -.261E-03 -.232E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.728E+01 0.224E-02 0.832E-03 -.320E-02 -.614E+01 -.169E+02 0.195E+03 -.836E+01 0.922E+01 -.230E+03 0.145E+02 0.761E+01 0.349E+02 0.215E-02 -.361E-03 -.205E-03 0.244E+02 0.187E+02 0.618E+03 -.168E+02 -.283E+02 -.588E+03 -.766E+01 0.959E+01 -.293E+02 0.261E-02 -.243E-02 -.578E-02 -.614E+01 -.169E+02 0.195E+03 -.836E+01 0.922E+01 -.230E+03 0.145E+02 0.761E+01 0.349E+02 0.215E-02 -.361E-03 -.205E-03 0.244E+02 0.187E+02 0.618E+03 -.168E+02 -.283E+02 -.588E+03 -.766E+01 0.959E+01 -.293E+02 0.261E-02 -.243E-02 -.578E-02 -.310E+02 0.479E+02 0.103E+03 0.634E+02 -.647E+02 -.824E+02 -.324E+02 0.169E+02 -.211E+02 -.992E-03 -.387E-02 -.202E-02 0.492E+02 -.532E+02 0.767E+03 -.747E+02 0.623E+02 -.759E+03 0.253E+02 -.910E+01 -.827E+01 0.170E-02 0.697E-03 -.331E-02 -.310E+02 0.479E+02 0.103E+03 0.634E+02 -.647E+02 -.824E+02 -.324E+02 0.169E+02 -.211E+02 -.992E-03 -.387E-02 -.202E-02 0.492E+02 -.532E+02 0.767E+03 -.747E+02 0.623E+02 -.759E+03 0.253E+02 -.910E+01 -.827E+01 0.170E-02 0.697E-03 -.331E-02 0.527E+02 -.291E+02 0.178E+03 -.748E+02 0.399E+02 -.150E+03 0.220E+02 -.110E+02 -.285E+02 0.195E-02 0.204E-02 -.224E-03 -.510E+02 -.142E+02 0.506E+03 0.368E+02 0.193E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.450E-02 0.118E-02 -.164E-02 0.527E+02 -.291E+02 0.178E+03 -.748E+02 0.399E+02 -.150E+03 0.220E+02 -.110E+02 -.285E+02 0.195E-02 0.204E-02 -.224E-03 -.510E+02 -.142E+02 0.506E+03 0.368E+02 0.193E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.450E-02 0.118E-02 -.164E-02 -.287E+01 -.298E+01 -.788E+03 -.141E+02 0.569E+01 0.816E+03 0.169E+02 -.269E+01 -.284E+02 -.142E-02 0.159E-02 -.463E-03 0.419E+02 -.379E+01 -.110E+04 -.612E+02 0.196E+02 0.113E+04 0.193E+02 -.158E+02 -.299E+02 -.139E-02 -.287E-02 -.437E-02 -.287E+01 -.298E+01 -.788E+03 -.141E+02 0.569E+01 0.816E+03 0.169E+02 -.269E+01 -.284E+02 -.142E-02 0.159E-02 -.463E-03 0.419E+02 -.379E+01 -.110E+04 -.612E+02 0.196E+02 0.113E+04 0.193E+02 -.158E+02 -.299E+02 -.139E-02 -.287E-02 -.437E-02 0.800E+00 -.207E+01 -.761E+03 0.159E+02 0.560E+01 0.788E+03 -.166E+02 -.347E+01 -.268E+02 -.264E-02 -.681E-03 -.252E-02 -.347E+02 0.119E+02 -.109E+04 0.561E+02 0.642E+01 0.112E+04 -.215E+02 -.183E+02 -.262E+02 -.418E-02 0.294E-02 -.208E-02 0.800E+00 -.207E+01 -.761E+03 0.159E+02 0.560E+01 0.788E+03 -.166E+02 -.347E+01 -.268E+02 -.264E-02 -.681E-03 -.252E-02 -.347E+02 0.119E+02 -.109E+04 0.561E+02 0.642E+01 0.112E+04 -.215E+02 -.183E+02 -.262E+02 -.418E-02 0.294E-02 -.208E-02 -.510E+02 -.100E+02 -.113E+04 0.880E+02 0.167E+01 0.111E+04 -.371E+02 0.829E+01 0.187E+02 -.791E-02 0.533E-02 -.571E-02 0.587E+01 -.800E+01 -.406E+03 -.459E+01 0.223E+02 0.432E+03 -.128E+01 -.143E+02 -.258E+02 -.122E-02 0.380E-04 0.464E-03 -.510E+02 -.100E+02 -.113E+04 0.880E+02 0.167E+01 0.111E+04 -.371E+02 0.829E+01 0.187E+02 -.791E-02 0.533E-02 -.571E-02 0.587E+01 -.800E+01 -.406E+03 -.459E+01 0.223E+02 0.432E+03 -.128E+01 -.143E+02 -.258E+02 -.122E-02 0.380E-04 0.464E-03 0.947E+01 -.557E+02 -.232E+02 -.114E+02 0.623E+02 0.281E+02 0.185E+01 -.657E+01 -.488E+01 0.276E-04 0.110E-03 0.103E-03 0.117E+01 0.123E+02 0.172E+03 0.669E+00 -.152E+02 -.176E+03 -.186E+01 0.293E+01 0.406E+01 0.508E-04 -.261E-03 -.122E-02 0.947E+01 -.557E+02 -.232E+02 -.114E+02 0.623E+02 0.281E+02 0.185E+01 -.657E+01 -.488E+01 0.276E-04 0.110E-03 0.103E-03 0.117E+01 0.123E+02 0.172E+03 0.669E+00 -.152E+02 -.176E+03 -.186E+01 0.293E+01 0.406E+01 0.508E-04 -.261E-03 -.122E-02 -.489E+02 0.269E+02 -.595E+01 0.550E+02 -.312E+02 0.942E+01 -.613E+01 0.423E+01 -.345E+01 0.630E-04 0.227E-04 -.158E-04 0.406E+02 -.237E+02 0.156E+03 -.458E+02 0.285E+02 -.159E+03 0.521E+01 -.478E+01 0.359E+01 -.259E-03 0.125E-03 -.792E-03 -.489E+02 0.269E+02 -.595E+01 0.550E+02 -.312E+02 0.942E+01 -.613E+01 0.423E+01 -.345E+01 0.630E-04 0.227E-04 -.158E-04 0.406E+02 -.237E+02 0.156E+03 -.458E+02 0.285E+02 -.159E+03 0.521E+01 -.478E+01 0.359E+01 -.259E-03 0.125E-03 -.792E-03 0.568E+02 0.415E+02 0.751E+02 -.626E+02 -.454E+02 -.794E+02 0.581E+01 0.389E+01 0.439E+01 0.163E-03 -.148E-03 -.773E-04 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.715E+00 -.778E-04 0.369E-04 -.691E-03 0.568E+02 0.415E+02 0.751E+02 -.626E+02 -.454E+02 -.794E+02 0.581E+01 0.389E+01 0.439E+01 0.163E-03 -.148E-03 -.773E-04 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.715E+00 -.778E-04 0.369E-04 -.691E-03 0.225E+02 -.613E+02 0.133E+02 -.249E+02 0.688E+02 -.129E+02 0.244E+01 -.765E+01 -.421E+00 -.151E-03 0.132E-04 -.318E-04 -.116E+02 0.260E+02 0.191E+03 0.125E+02 -.318E+02 -.195E+03 -.882E+00 0.582E+01 0.445E+01 -.748E-04 -.214E-04 -.789E-03 0.225E+02 -.613E+02 0.133E+02 -.249E+02 0.688E+02 -.129E+02 0.244E+01 -.765E+01 -.421E+00 -.151E-03 0.132E-04 -.318E-04 -.116E+02 0.260E+02 0.191E+03 0.125E+02 -.318E+02 -.195E+03 -.882E+00 0.582E+01 0.445E+01 -.748E-04 -.214E-04 -.789E-03 -.704E+02 -.133E+02 0.682E+02 0.779E+02 0.139E+02 -.706E+02 -.751E+01 -.605E+00 0.249E+01 -.544E-03 0.612E-04 -.222E-03 -.261E-01 -.352E+01 0.158E+03 -.302E+01 0.407E+01 -.162E+03 0.315E+01 -.526E+00 0.447E+01 0.181E-03 0.464E-04 -.560E-03 -.704E+02 -.133E+02 0.682E+02 0.779E+02 0.139E+02 -.706E+02 -.751E+01 -.605E+00 0.249E+01 -.544E-03 0.612E-04 -.222E-03 -.261E-01 -.352E+01 0.158E+03 -.302E+01 0.407E+01 -.162E+03 0.315E+01 -.526E+00 0.447E+01 0.181E-03 0.464E-04 -.560E-03 0.266E+02 0.247E+02 0.786E+02 -.285E+02 -.281E+02 -.818E+02 0.193E+01 0.357E+01 0.340E+01 0.743E-06 0.307E-03 -.231E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.359E+02 -.115E+03 -.685E+01 -.362E+01 0.172E+01 -.348E-03 -.198E-03 -.485E-03 0.266E+02 0.247E+02 0.786E+02 -.285E+02 -.281E+02 -.818E+02 0.193E+01 0.357E+01 0.340E+01 0.743E-06 0.307E-03 -.231E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.359E+02 -.115E+03 -.685E+01 -.362E+01 0.172E+01 -.348E-03 -.198E-03 -.485E-03 0.214E+01 -.189E+02 -.470E+02 -.325E+01 0.230E+02 0.415E+02 0.115E+01 -.413E+01 0.548E+01 -.152E-04 -.207E-04 0.907E-04 0.203E+02 0.602E+02 -.142E+03 -.208E+02 -.671E+02 0.140E+03 0.591E+00 0.699E+01 0.288E+01 0.476E-04 -.120E-03 -.315E-03 0.214E+01 -.189E+02 -.470E+02 -.325E+01 0.230E+02 0.415E+02 0.115E+01 -.413E+01 0.548E+01 -.152E-04 -.207E-04 0.907E-04 0.203E+02 0.602E+02 -.142E+03 -.208E+02 -.671E+02 0.140E+03 0.591E+00 0.699E+01 0.288E+01 0.476E-04 -.120E-03 -.315E-03 -.487E+02 0.157E+02 -.106E+03 0.549E+02 -.199E+02 0.104E+03 -.613E+01 0.414E+01 0.159E+01 0.210E-04 0.939E-04 -.169E-03 -.469E+02 -.201E+02 -.148E+03 0.530E+02 0.225E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 0.310E-03 -.770E-04 -.435E-03 -.487E+02 0.157E+02 -.106E+03 0.549E+02 -.199E+02 0.104E+03 -.613E+01 0.414E+01 0.159E+01 0.210E-04 0.939E-04 -.169E-03 -.469E+02 -.201E+02 -.148E+03 0.530E+02 0.225E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 0.310E-03 -.770E-04 -.435E-03 0.471E+02 0.156E+02 -.104E+03 -.532E+02 -.197E+02 0.103E+03 0.603E+01 0.412E+01 0.141E+01 -.133E-03 -.185E-03 -.856E-04 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.325E+01 0.166E-03 0.444E-04 -.212E-03 0.471E+02 0.156E+02 -.104E+03 -.532E+02 -.197E+02 0.103E+03 0.603E+01 0.412E+01 0.141E+01 -.133E-03 -.185E-03 -.856E-04 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.325E+01 0.166E-03 0.444E-04 -.212E-03 -.353E+01 -.134E+02 -.418E+02 0.467E+01 0.170E+02 0.366E+02 -.120E+01 -.369E+01 0.535E+01 0.974E-05 0.697E-04 -.187E-03 -.132E+02 0.674E+02 -.159E+03 0.134E+02 -.748E+02 0.157E+03 -.136E+00 0.751E+01 0.184E+01 -.128E-03 0.120E-03 -.466E-03 -.353E+01 -.134E+02 -.418E+02 0.467E+01 0.170E+02 0.366E+02 -.120E+01 -.369E+01 0.535E+01 0.974E-05 0.697E-04 -.187E-03 -.132E+02 0.674E+02 -.159E+03 0.134E+02 -.748E+02 0.157E+03 -.136E+00 0.751E+01 0.184E+01 -.128E-03 0.120E-03 -.466E-03 0.371E+02 -.706E+02 -.189E+03 -.411E+02 0.778E+02 0.188E+03 0.401E+01 -.726E+01 0.458E+00 -.335E-03 0.181E-03 -.654E-03 0.395E+02 0.107E+02 -.204E+01 -.461E+02 -.122E+02 -.222E+01 0.662E+01 0.152E+01 0.426E+01 -.126E-04 0.449E-04 0.158E-03 0.371E+02 -.706E+02 -.189E+03 -.411E+02 0.778E+02 0.188E+03 0.401E+01 -.726E+01 0.458E+00 -.335E-03 0.181E-03 -.654E-03 0.395E+02 0.107E+02 -.204E+01 -.461E+02 -.122E+02 -.222E+01 0.662E+01 0.152E+01 0.426E+01 -.126E-04 0.449E-04 0.158E-03 0.356E+02 0.437E+02 -.245E+03 -.392E+02 -.484E+02 0.251E+03 0.359E+01 0.477E+01 -.582E+01 -.172E-03 -.368E-03 -.301E-03 -.327E+02 0.200E+02 -.787E+01 0.390E+02 -.226E+02 0.397E+01 -.628E+01 0.257E+01 0.389E+01 -.801E-04 -.330E-04 0.153E-03 0.356E+02 0.437E+02 -.245E+03 -.392E+02 -.484E+02 0.251E+03 0.359E+01 0.477E+01 -.582E+01 -.172E-03 -.368E-03 -.301E-03 -.327E+02 0.200E+02 -.787E+01 0.390E+02 -.226E+02 0.397E+01 -.628E+01 0.257E+01 0.389E+01 -.801E-04 -.330E-04 0.153E-03 ----------------------------------------------------------------------------------------------- 0.121E+02 0.134E+02 0.178E+03 0.220E-12 -.615E-12 -.118E-11 -.121E+02 -.135E+02 -.178E+03 -.131E-01 -.860E-03 -.970E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08624 -0.17835 15.17560 0.115809 -0.010939 -0.032705 3.51900 4.77195 15.17560 0.115809 -0.010939 -0.032705 6.82590 9.16854 21.22467 -0.005587 -0.043444 -0.014140 3.22066 4.21824 21.22467 -0.005587 -0.043444 -0.014140 3.18247 8.17798 18.99992 0.026444 -0.142414 -0.140989 4.00896 1.45941 12.74161 0.041954 0.258249 0.150286 6.78770 3.22768 18.99992 0.026444 -0.142414 -0.140989 0.40373 6.40971 12.74161 0.041954 0.258249 0.150286 0.81616 2.41602 18.83187 -0.015080 0.033279 0.009207 6.52348 7.29843 12.28803 0.031692 -0.070607 -0.017931 4.42140 7.36631 18.83187 -0.015080 0.033279 0.009207 2.91824 2.34814 12.28803 0.031692 -0.070607 -0.017931 3.19802 8.69053 20.48279 -0.031677 0.006532 0.096977 4.16582 0.24157 11.98223 0.028466 -0.236150 -0.063760 6.80326 3.74023 20.48279 -0.031677 0.006532 0.096977 0.56058 5.19186 11.98223 0.028466 -0.236150 -0.063760 3.14766 9.35449 18.16250 -0.009027 0.012196 -0.001329 3.68703 1.04273 14.21651 0.003186 0.036208 0.080087 6.75289 4.40420 18.16250 -0.009027 0.012196 -0.001329 0.08180 5.99302 14.21651 0.003186 0.036208 0.080087 2.00421 7.28946 18.84625 0.060142 0.089309 0.027195 5.29205 2.25748 12.81554 -0.003059 -0.047479 0.004974 5.60944 2.33917 18.84625 0.060142 0.089309 0.027195 1.68682 7.20778 12.81554 -0.003059 -0.047479 0.004974 1.23453 0.63236 16.60007 0.023139 -0.039592 -0.007035 5.60795 8.69692 14.17040 -0.056440 0.051713 -0.085687 4.83977 5.58266 16.60007 0.023139 -0.039592 -0.007035 2.00272 3.74663 14.17040 -0.056440 0.051713 -0.085687 1.91507 5.00508 16.61128 -0.067417 0.096128 -0.023519 5.00035 4.64644 13.85910 -0.190261 -0.033229 0.042276 5.52031 0.05479 16.61128 -0.067417 0.096128 -0.023519 1.39512 9.59674 13.85910 -0.190261 -0.033229 0.042276 0.66642 7.77129 15.94550 -0.016035 -0.196351 -0.218906 6.84476 1.87745 14.77071 0.007386 0.066071 -0.158464 4.27165 2.82099 15.94550 -0.016035 -0.196351 -0.218906 3.23953 6.82774 14.77071 0.007386 0.066071 -0.158464 1.17828 0.60043 20.70709 -0.064394 0.010974 -0.021727 1.11436 7.84281 21.94202 0.053538 -0.017750 -0.027203 4.78351 5.55073 20.70709 -0.064394 0.010974 -0.021727 4.71959 2.89251 21.94202 0.053538 -0.017750 -0.027203 1.62503 5.49568 20.64914 0.048793 0.054888 -0.142826 1.71444 2.97034 22.01055 -0.139767 -0.039717 -0.091285 5.23027 0.54539 20.64914 0.048793 0.054888 -0.142826 5.31967 7.92063 22.01055 -0.139767 -0.039717 -0.091285 3.10986 5.25778 23.10222 -0.076484 -0.039840 0.069828 3.24221 3.39861 19.39066 0.011260 -0.016389 -0.032983 6.71510 0.30749 23.10222 -0.076484 -0.039840 0.069828 6.84744 8.34890 19.39066 0.011260 -0.016389 -0.032983 1.03342 1.38502 17.18125 -0.055770 0.056877 0.009251 5.98286 8.12133 13.37358 -0.003508 -0.003971 0.026761 4.63865 6.33532 17.18125 -0.055770 0.056877 0.009251 2.37762 3.17104 13.37358 -0.003508 -0.003971 0.026761 1.96138 0.14089 17.03146 -0.023079 -0.028959 -0.002339 4.96480 9.29696 13.72021 0.058597 -0.043353 -0.061905 5.56662 5.09118 17.03146 -0.023079 -0.028959 -0.002339 1.35956 4.34666 13.72021 0.058597 -0.043353 -0.061905 1.21406 4.56053 16.09087 0.011714 0.031666 0.009943 5.85076 5.15452 13.94731 0.086885 0.035187 0.023745 4.81930 9.51082 16.09087 0.011714 0.031666 0.009943 2.24552 0.20422 13.94731 0.086885 0.035187 0.023745 1.60237 5.93890 16.65071 0.038115 -0.097330 -0.007795 5.13586 3.85235 13.26754 0.029321 0.014780 0.002597 5.20760 0.98860 16.65071 0.038115 -0.097330 -0.007795 1.53063 8.80265 13.26754 0.029321 0.014780 0.002597 1.60000 7.84309 15.63228 -0.075471 0.042148 0.043008 6.24313 1.98886 13.91810 0.086257 0.015884 0.100667 5.20524 2.89280 15.63228 -0.075471 0.042148 0.043008 2.63790 6.93916 13.91810 0.086257 0.015884 0.100667 0.31667 7.05777 15.24527 0.036669 0.166138 0.137133 0.48412 2.32796 14.54611 -0.144763 -0.061996 0.024213 3.92191 2.10747 15.24527 0.036669 0.166138 0.137133 4.08935 7.27826 14.54611 -0.144763 -0.061996 0.024213 1.01864 1.19889 19.90595 0.022106 0.003960 0.039291 1.04521 6.92905 21.55212 -0.008409 0.046000 -0.001207 4.62388 6.14918 19.90595 0.022106 0.003960 0.039291 4.65045 1.97876 21.55212 -0.008409 0.046000 -0.001207 1.98114 0.05613 20.48633 0.020261 -0.003581 0.034669 1.95187 8.16223 21.49202 -0.058352 -0.027105 0.053927 5.58638 5.00642 20.48633 0.020261 -0.003581 0.034669 5.55710 3.21194 21.49202 -0.058352 -0.027105 0.053927 0.82020 4.94129 20.44904 0.031323 0.045493 0.014172 0.86927 3.26118 21.56340 0.120324 -0.081976 0.052010 4.42544 -0.00900 20.44904 0.031323 0.045493 0.014172 4.47450 8.21148 21.56340 0.120324 -0.081976 0.052010 1.80179 6.06968 19.82267 -0.046358 -0.050823 0.129550 1.72642 2.00953 21.76049 0.027080 0.085820 0.000409 5.40702 1.11938 19.82267 -0.046358 -0.050823 0.129550 5.33165 6.95982 21.76049 0.027080 0.085820 0.000409 2.61845 6.10176 23.06206 0.012274 -0.051943 0.035111 2.43358 3.20502 18.86316 -0.005812 0.020167 0.025798 6.22369 1.15147 23.06206 0.012274 -0.051943 0.035111 6.03881 8.15532 18.86316 -0.005812 0.020167 0.025798 -0.93767 -0.23213 23.78571 0.074884 0.081602 -0.106175 0.42844 8.01874 18.89662 -0.010868 0.023670 0.016826 2.66756 4.71817 23.78571 0.074884 0.081602 -0.106175 4.03367 3.06844 18.89662 -0.010868 0.023670 0.016826 ----------------------------------------------------------------------------------- total drift: 0.002497 -0.004632 0.008127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8572066053 eV energy without entropy= -504.8572066053 energy(sigma->0) = -504.85720661 d Force = 0.1277027E-02[ 0.126E-02, 0.129E-02] d Energy = 0.1273792E-02 0.323E-05 d Force =-0.1971757E+02[-0.197E+02,-0.197E+02] d Ewald =-0.1971757E+02-0.886E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001274 1 .order -0.001277 -0.001292 -0.001262 (g-gl).g = 0.692E-01 g.g = 0.721E-01 gl.gl = 0.175E-01 g(Force) = 0.721E-01 g(Stress)= 0.000E+00 ortho =-0.188E-02 gamma = 3.96353 trial = 0.01998 opt step = 0.07991 (harmonic = 0.86334) maximal distance =0.01470503 next E = -504.883849 (d E = -0.02792) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1998093E-01 (-0.1091887E+01) number of electron 319.9999991 magnetization augmentation part 24.2659262 magnetization free energy = -0.499453591635E+03 energy without entropy= -0.499453591635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2213138E-01 (-0.2329250E-01) number of electron 319.9999991 magnetization augmentation part 24.2669798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 0.9155 free energy = -0.499475723019E+03 energy without entropy= -0.499475723019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8808596E-03 (-0.4345192E-03) number of electron 319.9999991 magnetization augmentation part 24.2676471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 0.9637 1.8462 free energy = -0.499474842159E+03 energy without entropy= -0.499474842159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1304080E-03 (-0.3469392E-03) number of electron 319.9999991 magnetization augmentation part 24.2681192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.1294 1.0074 1.0074 free energy = -0.499474711751E+03 energy without entropy= -0.499474711751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2817003E-05 (-0.7595928E-04) number of electron 319.9999991 magnetization augmentation part 24.2674988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 2.4443 1.0592 1.0592 0.8436 free energy = -0.499474714568E+03 energy without entropy= -0.499474714568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2701413E-04 (-0.9553586E-05) number of electron 319.9999991 magnetization augmentation part 24.2676606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.4346 1.1834 1.1834 0.9831 0.9831 free energy = -0.499474741582E+03 energy without entropy= -0.499474741582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1349972E-04 (-0.7905931E-06) number of electron 319.9999991 magnetization augmentation part 24.2675998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 2.6173 1.9754 1.0179 1.0179 0.8569 1.0886 free energy = -0.499474755082E+03 energy without entropy= -0.499474755082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1686177E-04 (-0.6630366E-06) number of electron 319.9999991 magnetization augmentation part 24.2675938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.5877 1.6914 1.3746 1.1190 0.9420 1.0298 1.0298 free energy = -0.499474771944E+03 energy without entropy= -0.499474771944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1003568E-04 (-0.1869738E-06) number of electron 319.9999991 magnetization augmentation part 24.2676117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 2.6172 2.0907 1.4600 1.0288 1.0288 1.2875 0.9105 0.9105 free energy = -0.499474781979E+03 energy without entropy= -0.499474781979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1048055E-04 (-0.1000646E-06) number of electron 319.9999991 magnetization augmentation part 24.2676171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 2.7624 2.4882 1.9319 0.8880 1.0130 1.0252 1.0252 1.1058 1.1058 free energy = -0.499474792460E+03 energy without entropy= -0.499474792460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 451( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.8748641E-05 (-0.8787090E-07) number of electron 319.9999991 magnetization augmentation part 24.2676171 magnetization free energy = -0.499474801209E+03 energy without entropy= -0.499474801209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6936 2 -41.6936 3 -44.7072 4 -44.7072 5-100.1325 6 -96.2892 7-100.1325 8 -96.2892 9 -79.8762 10 -75.9224 11 -79.8762 12 -75.9224 13 -80.2679 14 -75.6575 15 -80.2679 16 -75.6575 17 -79.4659 18 -76.3290 19 -79.4659 20 -76.3290 21 -79.8158 22 -76.1592 23 -79.8158 24 -76.1592 25 -78.5203 26 -77.2037 27 -78.5203 28 -77.2037 29 -78.5787 30 -76.7268 31 -78.5787 32 -76.7268 33 -77.5231 34 -77.3662 35 -77.5231 36 -77.3662 37 -80.8035 38 -80.7055 39 -80.8035 40 -80.7055 41 -80.7251 42 -80.6812 43 -80.7251 44 -80.6812 45 -81.5207 46 -79.9454 47 -81.5207 48 -79.9454 49 -42.5043 50 -39.4481 51 -42.5043 52 -39.4481 53 -42.2669 54 -40.7208 55 -42.2669 56 -40.7208 57 -42.2884 58 -40.0644 59 -42.2884 60 -40.0644 61 -42.1556 62 -39.9022 63 -42.1556 64 -39.9022 65 -41.3969 66 -39.7368 67 -41.3969 68 -39.7368 69 -39.8867 70 -41.0583 71 -39.8867 72 -41.0583 73 -43.6889 74 -44.1671 75 -43.6889 76 -44.1671 77 -44.2119 78 -44.0529 79 -44.2119 80 -44.0529 81 -44.1185 82 -44.1174 83 -44.1185 84 -44.1174 85 -43.4790 86 -44.1390 87 -43.4790 88 -44.1390 89 -45.2724 90 -43.3652 91 -45.2724 92 -43.3652 93 -45.2925 94 -43.2452 95 -45.2925 96 -43.2452 E-fermi : -1.9564 XC(G=0): -4.2167 alpha+bet : -3.1374 Fermi energy: -1.9564493884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5916 2.00000 2 -28.5732 2.00000 3 -26.2092 2.00000 4 -26.1934 2.00000 5 -25.7233 2.00000 6 -25.6292 2.00000 7 -25.5369 2.00000 8 -25.4644 2.00000 9 -25.4577 2.00000 10 -25.2228 2.00000 11 -25.0971 2.00000 12 -25.0562 2.00000 13 -24.7390 2.00000 14 -24.7171 2.00000 15 -24.6715 2.00000 16 -24.6596 2.00000 17 -24.4156 2.00000 18 -24.4097 2.00000 19 -24.3888 2.00000 20 -24.3594 2.00000 21 -24.2270 2.00000 22 -24.1225 2.00000 23 -23.3442 2.00000 24 -23.3188 2.00000 25 -23.2404 2.00000 26 -23.2385 2.00000 27 -22.1466 2.00000 28 -22.1459 2.00000 29 -21.8673 2.00000 30 -21.8656 2.00000 31 -21.7732 2.00000 32 -21.6855 2.00000 33 -21.4340 2.00000 34 -21.3107 2.00000 35 -20.6886 2.00000 36 -20.6005 2.00000 37 -20.5063 2.00000 38 -20.4765 2.00000 39 -20.3557 2.00000 40 -20.2775 2.00000 41 -14.8933 2.00000 42 -14.5164 2.00000 43 -14.0383 2.00000 44 -13.9929 2.00000 45 -13.8745 2.00000 46 -13.7714 2.00000 47 -13.5037 2.00000 48 -13.1951 2.00000 49 -12.9497 2.00000 50 -12.8481 2.00000 51 -12.8423 2.00000 52 -12.8283 2.00000 53 -12.6348 2.00000 54 -12.5968 2.00000 55 -12.0593 2.00000 56 -11.9101 2.00000 57 -11.8653 2.00000 58 -11.6833 2.00000 59 -11.6411 2.00000 60 -11.2836 2.00000 61 -11.2061 2.00000 62 -11.1909 2.00000 63 -11.1443 2.00000 64 -10.9933 2.00000 65 -10.8918 2.00000 66 -10.8764 2.00000 67 -10.7679 2.00000 68 -10.6739 2.00000 69 -10.5740 2.00000 70 -10.5475 2.00000 71 -10.3812 2.00000 72 -10.3309 2.00000 73 -10.2395 2.00000 74 -10.1064 2.00000 75 -10.0719 2.00000 76 -10.0433 2.00000 77 -10.0311 2.00000 78 -9.8235 2.00000 79 -9.7890 2.00000 80 -9.7779 2.00000 81 -9.6833 2.00000 82 -9.6666 2.00000 83 -9.6112 2.00000 84 -9.5112 2.00000 85 -9.2068 2.00000 86 -8.8965 2.00000 87 -8.8526 2.00000 88 -8.6874 2.00000 89 -8.5671 2.00000 90 -8.5301 2.00000 91 -8.4856 2.00000 92 -8.3894 2.00000 93 -8.3720 2.00000 94 -8.3620 2.00000 95 -8.2934 2.00000 96 -8.2553 2.00000 97 -8.1702 2.00000 98 -8.1112 2.00000 99 -8.0754 2.00000 100 -8.0265 2.00000 101 -7.9998 2.00000 102 -7.9633 2.00000 103 -7.9407 2.00000 104 -7.9233 2.00000 105 -7.8823 2.00000 106 -7.8643 2.00000 107 -7.7967 2.00000 108 -7.7895 2.00000 109 -7.7513 2.00000 110 -7.5951 2.00000 111 -7.5888 2.00000 112 -7.5653 2.00000 113 -7.5329 2.00000 114 -7.4005 2.00000 115 -7.3559 2.00000 116 -7.0990 2.00000 117 -7.0070 2.00000 118 -6.9005 2.00000 119 -6.8767 2.00000 120 -6.8326 2.00000 121 -6.7551 2.00000 122 -6.7184 2.00000 123 -6.6214 2.00000 124 -6.6122 2.00000 125 -6.4238 2.00000 126 -6.4175 2.00000 127 -6.3008 2.00000 128 -6.2859 2.00000 129 -6.2364 2.00000 130 -6.2077 2.00000 131 -6.0911 2.00000 132 -6.0317 2.00000 133 -5.5011 2.00000 134 -5.4341 2.00000 135 -5.3551 2.00000 136 -5.2690 2.00000 137 -5.1431 2.00000 138 -5.0570 2.00000 139 -4.9858 2.00000 140 -4.8153 2.00000 141 -4.6407 2.00000 142 -4.6178 2.00000 143 -4.5637 2.00000 144 -4.4222 2.00000 145 -4.4157 2.00000 146 -4.3611 2.00000 147 -4.1175 2.00000 148 -4.0886 2.00000 149 -4.0628 2.00000 150 -4.0273 2.00000 151 -3.9385 2.00000 152 -3.9247 2.00000 153 -3.6355 2.00000 154 -3.5357 2.00000 155 -2.6444 2.00000 156 -2.6020 2.00000 157 -2.5017 2.00000 158 -2.3901 2.00000 159 -2.2187 2.00000 160 -2.2077 2.00000 161 -1.3820 0.00000 162 -0.0872 0.00000 163 0.1241 0.00000 164 0.5381 0.00000 165 1.1112 0.00000 166 1.3529 0.00000 167 1.7958 0.00000 168 1.8780 0.00000 169 1.9611 0.00000 170 2.0360 0.00000 171 2.1191 0.00000 172 2.3668 0.00000 173 2.4683 0.00000 174 2.4799 0.00000 175 2.6397 0.00000 176 2.7818 0.00000 177 2.8827 0.00000 178 2.8850 0.00000 179 2.9605 0.00000 180 3.0344 0.00000 181 3.0347 0.00000 182 3.2188 0.00000 183 3.2788 0.00000 184 3.3540 0.00000 185 3.4020 0.00000 186 3.4862 0.00000 187 3.6489 0.00000 188 3.7339 0.00000 189 3.8032 0.00000 190 3.8450 0.00000 191 3.8765 0.00000 192 4.0248 0.00000 193 4.1053 0.00000 194 4.1161 0.00000 195 4.2191 0.00000 196 4.2209 0.00000 197 4.3020 0.00000 198 4.4522 0.00000 199 4.4869 0.00000 200 4.5787 0.00000 201 4.7901 0.00000 202 5.0563 0.00000 203 5.1011 0.00000 204 5.1195 0.00000 205 5.1565 0.00000 206 5.1877 0.00000 207 5.2144 0.00000 208 5.2710 0.00000 209 5.3798 0.00000 210 5.3989 0.00000 211 5.4015 0.00000 212 5.4474 0.00000 213 5.5144 0.00000 214 5.5559 0.00000 215 5.5745 0.00000 216 5.6351 0.00000 217 5.6789 0.00000 218 5.7657 0.00000 219 5.7939 0.00000 220 5.7953 0.00000 221 5.8021 0.00000 222 5.9230 0.00000 223 5.9913 0.00000 224 6.0201 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5850 2.00000 2 -28.5758 2.00000 3 -26.2044 2.00000 4 -26.1965 2.00000 5 -25.7074 2.00000 6 -25.6638 2.00000 7 -25.5120 2.00000 8 -25.4750 2.00000 9 -25.4135 2.00000 10 -25.2935 2.00000 11 -25.0942 2.00000 12 -25.0736 2.00000 13 -24.7328 2.00000 14 -24.7218 2.00000 15 -24.7065 2.00000 16 -24.6954 2.00000 17 -24.4941 2.00000 18 -24.4754 2.00000 19 -24.2720 2.00000 20 -24.2397 2.00000 21 -24.1943 2.00000 22 -24.1162 2.00000 23 -23.3394 2.00000 24 -23.3267 2.00000 25 -23.2394 2.00000 26 -23.2386 2.00000 27 -22.1417 2.00000 28 -22.1405 2.00000 29 -21.9209 2.00000 30 -21.9136 2.00000 31 -21.7129 2.00000 32 -21.6713 2.00000 33 -21.3897 2.00000 34 -21.3311 2.00000 35 -20.6608 2.00000 36 -20.6142 2.00000 37 -20.5128 2.00000 38 -20.4994 2.00000 39 -20.3324 2.00000 40 -20.2940 2.00000 41 -14.8604 2.00000 42 -14.6884 2.00000 43 -14.0300 2.00000 44 -14.0036 2.00000 45 -13.8785 2.00000 46 -13.8167 2.00000 47 -13.3665 2.00000 48 -13.2712 2.00000 49 -13.1053 2.00000 50 -13.0868 2.00000 51 -12.8087 2.00000 52 -12.7862 2.00000 53 -12.5833 2.00000 54 -12.5209 2.00000 55 -11.9985 2.00000 56 -11.9843 2.00000 57 -11.6412 2.00000 58 -11.5464 2.00000 59 -11.5375 2.00000 60 -11.3150 2.00000 61 -11.2096 2.00000 62 -11.1869 2.00000 63 -11.0797 2.00000 64 -10.9846 2.00000 65 -10.9209 2.00000 66 -10.9107 2.00000 67 -10.7970 2.00000 68 -10.6602 2.00000 69 -10.5352 2.00000 70 -10.5089 2.00000 71 -10.2990 2.00000 72 -10.2773 2.00000 73 -10.1479 2.00000 74 -10.1129 2.00000 75 -10.0906 2.00000 76 -10.0676 2.00000 77 -10.0490 2.00000 78 -9.9881 2.00000 79 -9.7618 2.00000 80 -9.7500 2.00000 81 -9.6999 2.00000 82 -9.6405 2.00000 83 -9.5645 2.00000 84 -9.4916 2.00000 85 -9.1736 2.00000 86 -8.9682 2.00000 87 -8.8517 2.00000 88 -8.7290 2.00000 89 -8.6146 2.00000 90 -8.5701 2.00000 91 -8.3953 2.00000 92 -8.3678 2.00000 93 -8.3458 2.00000 94 -8.3283 2.00000 95 -8.2739 2.00000 96 -8.2519 2.00000 97 -8.2145 2.00000 98 -8.1337 2.00000 99 -8.0878 2.00000 100 -8.0573 2.00000 101 -8.0406 2.00000 102 -8.0123 2.00000 103 -8.0078 2.00000 104 -7.9828 2.00000 105 -7.8891 2.00000 106 -7.8362 2.00000 107 -7.7997 2.00000 108 -7.7133 2.00000 109 -7.6734 2.00000 110 -7.6677 2.00000 111 -7.5919 2.00000 112 -7.5874 2.00000 113 -7.5454 2.00000 114 -7.5388 2.00000 115 -7.2745 2.00000 116 -7.1805 2.00000 117 -6.9518 2.00000 118 -6.9503 2.00000 119 -6.8619 2.00000 120 -6.7929 2.00000 121 -6.7694 2.00000 122 -6.7491 2.00000 123 -6.5481 2.00000 124 -6.5335 2.00000 125 -6.4384 2.00000 126 -6.4078 2.00000 127 -6.3604 2.00000 128 -6.2739 2.00000 129 -6.2572 2.00000 130 -6.2343 2.00000 131 -6.1467 2.00000 132 -6.1246 2.00000 133 -5.5253 2.00000 134 -5.4828 2.00000 135 -5.3433 2.00000 136 -5.2805 2.00000 137 -5.0895 2.00000 138 -5.0489 2.00000 139 -4.9313 2.00000 140 -4.8674 2.00000 141 -4.6402 2.00000 142 -4.6258 2.00000 143 -4.5152 2.00000 144 -4.4581 2.00000 145 -4.4362 2.00000 146 -4.4126 2.00000 147 -4.1379 2.00000 148 -4.1378 2.00000 149 -4.0299 2.00000 150 -3.9928 2.00000 151 -3.9393 2.00000 152 -3.9370 2.00000 153 -3.6048 2.00000 154 -3.5537 2.00000 155 -2.6207 2.00000 156 -2.6013 2.00000 157 -2.4720 2.00000 158 -2.4163 2.00000 159 -2.2221 2.00000 160 -2.2173 2.00000 161 -1.0072 0.00000 162 -0.2511 0.00000 163 0.4588 0.00000 164 0.6587 0.00000 165 0.8286 0.00000 166 1.3723 0.00000 167 1.5094 0.00000 168 1.7329 0.00000 169 1.9126 0.00000 170 2.0643 0.00000 171 2.2108 0.00000 172 2.3830 0.00000 173 2.4780 0.00000 174 2.5673 0.00000 175 2.6005 0.00000 176 2.6951 0.00000 177 2.8711 0.00000 178 2.9768 0.00000 179 3.0177 0.00000 180 3.0972 0.00000 181 3.1207 0.00000 182 3.1821 0.00000 183 3.3607 0.00000 184 3.3646 0.00000 185 3.4652 0.00000 186 3.4865 0.00000 187 3.5582 0.00000 188 3.5623 0.00000 189 3.7742 0.00000 190 3.9509 0.00000 191 3.9546 0.00000 192 4.0554 0.00000 193 4.2547 0.00000 194 4.2780 0.00000 195 4.3347 0.00000 196 4.4087 0.00000 197 4.4327 0.00000 198 4.4603 0.00000 199 4.6488 0.00000 200 4.6587 0.00000 201 4.7422 0.00000 202 4.8022 0.00000 203 4.8862 0.00000 204 5.0027 0.00000 205 5.0341 0.00000 206 5.1312 0.00000 207 5.1445 0.00000 208 5.2271 0.00000 209 5.2799 0.00000 210 5.3193 0.00000 211 5.3622 0.00000 212 5.3921 0.00000 213 5.5419 0.00000 214 5.5761 0.00000 215 5.6760 0.00000 216 5.6789 0.00000 217 5.7600 0.00000 218 5.7968 0.00000 219 5.8096 0.00000 220 5.8307 0.00000 221 5.8489 0.00000 222 5.8819 0.00000 223 5.9628 0.00000 224 6.0339 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5824 2.00000 2 -28.5824 2.00000 3 -26.2010 2.00000 4 -26.2010 2.00000 5 -25.6732 2.00000 6 -25.6732 2.00000 7 -25.5585 2.00000 8 -25.5585 2.00000 9 -25.2543 2.00000 10 -25.2543 2.00000 11 -25.1145 2.00000 12 -25.1145 2.00000 13 -24.7281 2.00000 14 -24.7281 2.00000 15 -24.6632 2.00000 16 -24.6632 2.00000 17 -24.4116 2.00000 18 -24.4116 2.00000 19 -24.3750 2.00000 20 -24.3750 2.00000 21 -24.1704 2.00000 22 -24.1704 2.00000 23 -23.3317 2.00000 24 -23.3317 2.00000 25 -23.2398 2.00000 26 -23.2398 2.00000 27 -22.1463 2.00000 28 -22.1463 2.00000 29 -21.8670 2.00000 30 -21.8670 2.00000 31 -21.7296 2.00000 32 -21.7296 2.00000 33 -21.3765 2.00000 34 -21.3765 2.00000 35 -20.6415 2.00000 36 -20.6415 2.00000 37 -20.4882 2.00000 38 -20.4882 2.00000 39 -20.3177 2.00000 40 -20.3177 2.00000 41 -14.7530 2.00000 42 -14.7530 2.00000 43 -14.0042 2.00000 44 -14.0042 2.00000 45 -13.6583 2.00000 46 -13.6583 2.00000 47 -13.4970 2.00000 48 -13.4970 2.00000 49 -12.9142 2.00000 50 -12.9142 2.00000 51 -12.8047 2.00000 52 -12.8047 2.00000 53 -12.6657 2.00000 54 -12.6657 2.00000 55 -11.9391 2.00000 56 -11.9391 2.00000 57 -11.7113 2.00000 58 -11.7113 2.00000 59 -11.5283 2.00000 60 -11.5283 2.00000 61 -11.2055 2.00000 62 -11.2055 2.00000 63 -11.0441 2.00000 64 -11.0441 2.00000 65 -10.8904 2.00000 66 -10.8904 2.00000 67 -10.7784 2.00000 68 -10.7784 2.00000 69 -10.5419 2.00000 70 -10.5419 2.00000 71 -10.3515 2.00000 72 -10.3515 2.00000 73 -10.1358 2.00000 74 -10.1358 2.00000 75 -10.0870 2.00000 76 -10.0870 2.00000 77 -9.8552 2.00000 78 -9.8552 2.00000 79 -9.8051 2.00000 80 -9.8051 2.00000 81 -9.7058 2.00000 82 -9.7058 2.00000 83 -9.5777 2.00000 84 -9.5777 2.00000 85 -9.0500 2.00000 86 -9.0500 2.00000 87 -8.7221 2.00000 88 -8.7221 2.00000 89 -8.5486 2.00000 90 -8.5486 2.00000 91 -8.4716 2.00000 92 -8.4716 2.00000 93 -8.3161 2.00000 94 -8.3161 2.00000 95 -8.2862 2.00000 96 -8.2862 2.00000 97 -8.1676 2.00000 98 -8.1676 2.00000 99 -8.0378 2.00000 100 -8.0378 2.00000 101 -8.0164 2.00000 102 -8.0164 2.00000 103 -7.8836 2.00000 104 -7.8836 2.00000 105 -7.8306 2.00000 106 -7.8306 2.00000 107 -7.7774 2.00000 108 -7.7774 2.00000 109 -7.7466 2.00000 110 -7.7466 2.00000 111 -7.5595 2.00000 112 -7.5595 2.00000 113 -7.5318 2.00000 114 -7.5318 2.00000 115 -7.2361 2.00000 116 -7.2361 2.00000 117 -6.9499 2.00000 118 -6.9499 2.00000 119 -6.8978 2.00000 120 -6.8978 2.00000 121 -6.7440 2.00000 122 -6.7440 2.00000 123 -6.5267 2.00000 124 -6.5267 2.00000 125 -6.3860 2.00000 126 -6.3860 2.00000 127 -6.3048 2.00000 128 -6.3048 2.00000 129 -6.2572 2.00000 130 -6.2572 2.00000 131 -6.0685 2.00000 132 -6.0685 2.00000 133 -5.4483 2.00000 134 -5.4483 2.00000 135 -5.3140 2.00000 136 -5.3140 2.00000 137 -5.1064 2.00000 138 -5.1064 2.00000 139 -4.8880 2.00000 140 -4.8880 2.00000 141 -4.6088 2.00000 142 -4.6088 2.00000 143 -4.4813 2.00000 144 -4.4813 2.00000 145 -4.4320 2.00000 146 -4.4320 2.00000 147 -4.1268 2.00000 148 -4.1268 2.00000 149 -4.0097 2.00000 150 -4.0097 2.00000 151 -3.9535 2.00000 152 -3.9535 2.00000 153 -3.5847 2.00000 154 -3.5847 2.00000 155 -2.6160 2.00000 156 -2.6160 2.00000 157 -2.4458 2.00000 158 -2.4458 2.00000 159 -2.2183 2.00000 160 -2.2183 2.00000 161 -0.9263 0.00000 162 -0.9263 0.00000 163 0.5165 0.00000 164 0.5165 0.00000 165 1.3733 0.00000 166 1.3733 0.00000 167 1.6529 0.00000 168 1.6529 0.00000 169 2.0270 0.00000 170 2.0270 0.00000 171 2.2784 0.00000 172 2.2784 0.00000 173 2.5870 0.00000 174 2.5870 0.00000 175 2.6776 0.00000 176 2.6776 0.00000 177 2.8763 0.00000 178 2.8763 0.00000 179 2.9794 0.00000 180 2.9794 0.00000 181 3.1147 0.00000 182 3.1147 0.00000 183 3.2474 0.00000 184 3.2474 0.00000 185 3.4681 0.00000 186 3.4681 0.00000 187 3.5896 0.00000 188 3.5896 0.00000 189 3.7725 0.00000 190 3.7725 0.00000 191 3.9106 0.00000 192 3.9106 0.00000 193 4.3018 0.00000 194 4.3018 0.00000 195 4.3905 0.00000 196 4.3905 0.00000 197 4.4521 0.00000 198 4.4521 0.00000 199 4.6120 0.00000 200 4.6120 0.00000 201 4.8424 0.00000 202 4.8424 0.00000 203 4.9097 0.00000 204 4.9097 0.00000 205 5.0104 0.00000 206 5.0104 0.00000 207 5.2251 0.00000 208 5.2251 0.00000 209 5.3358 0.00000 210 5.3358 0.00000 211 5.4420 0.00000 212 5.4420 0.00000 213 5.5017 0.00000 214 5.5017 0.00000 215 5.6140 0.00000 216 5.6140 0.00000 217 5.7700 0.00000 218 5.7700 0.00000 219 5.9164 0.00000 220 5.9164 0.00000 221 5.9804 0.00000 222 5.9804 0.00000 223 6.0633 0.00000 224 6.0633 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5806 2.00000 2 -28.5802 2.00000 3 -26.2010 2.00000 4 -26.1992 2.00000 5 -25.6713 2.00000 6 -25.6531 2.00000 7 -25.5860 2.00000 8 -25.5690 2.00000 9 -25.2462 2.00000 10 -25.2337 2.00000 11 -25.1543 2.00000 12 -25.1136 2.00000 13 -24.7288 2.00000 14 -24.7259 2.00000 15 -24.7190 2.00000 16 -24.7047 2.00000 17 -24.4909 2.00000 18 -24.4719 2.00000 19 -24.2623 2.00000 20 -24.2528 2.00000 21 -24.1504 2.00000 22 -24.1480 2.00000 23 -23.3372 2.00000 24 -23.3281 2.00000 25 -23.2414 2.00000 26 -23.2376 2.00000 27 -22.1416 2.00000 28 -22.1412 2.00000 29 -21.9314 2.00000 30 -21.9100 2.00000 31 -21.7044 2.00000 32 -21.6648 2.00000 33 -21.3886 2.00000 34 -21.3390 2.00000 35 -20.6707 2.00000 36 -20.6063 2.00000 37 -20.5088 2.00000 38 -20.5021 2.00000 39 -20.3403 2.00000 40 -20.2860 2.00000 41 -14.7969 2.00000 42 -14.7882 2.00000 43 -14.0090 2.00000 44 -14.0038 2.00000 45 -13.7661 2.00000 46 -13.7551 2.00000 47 -13.4291 2.00000 48 -13.4216 2.00000 49 -13.1083 2.00000 50 -13.0728 2.00000 51 -12.8157 2.00000 52 -12.8058 2.00000 53 -12.5712 2.00000 54 -12.5405 2.00000 55 -11.9058 2.00000 56 -11.8108 2.00000 57 -11.7159 2.00000 58 -11.7022 2.00000 59 -11.4963 2.00000 60 -11.3203 2.00000 61 -11.2489 2.00000 62 -11.1378 2.00000 63 -11.0498 2.00000 64 -11.0280 2.00000 65 -10.9362 2.00000 66 -10.8764 2.00000 67 -10.8252 2.00000 68 -10.6898 2.00000 69 -10.5912 2.00000 70 -10.3985 2.00000 71 -10.3183 2.00000 72 -10.2057 2.00000 73 -10.1415 2.00000 74 -10.1372 2.00000 75 -10.0810 2.00000 76 -10.0597 2.00000 77 -10.0250 2.00000 78 -9.9951 2.00000 79 -9.7497 2.00000 80 -9.7435 2.00000 81 -9.7140 2.00000 82 -9.6604 2.00000 83 -9.5787 2.00000 84 -9.5324 2.00000 85 -9.1234 2.00000 86 -9.1030 2.00000 87 -8.7734 2.00000 88 -8.7668 2.00000 89 -8.6554 2.00000 90 -8.5904 2.00000 91 -8.3787 2.00000 92 -8.3736 2.00000 93 -8.3208 2.00000 94 -8.2920 2.00000 95 -8.2917 2.00000 96 -8.2572 2.00000 97 -8.2146 2.00000 98 -8.1700 2.00000 99 -8.1224 2.00000 100 -8.1089 2.00000 101 -8.0240 2.00000 102 -8.0050 2.00000 103 -7.8971 2.00000 104 -7.8963 2.00000 105 -7.8401 2.00000 106 -7.8106 2.00000 107 -7.8035 2.00000 108 -7.7007 2.00000 109 -7.6963 2.00000 110 -7.6417 2.00000 111 -7.6337 2.00000 112 -7.5888 2.00000 113 -7.5541 2.00000 114 -7.5077 2.00000 115 -7.3278 2.00000 116 -7.1653 2.00000 117 -7.0655 2.00000 118 -6.9523 2.00000 119 -6.8659 2.00000 120 -6.7882 2.00000 121 -6.7664 2.00000 122 -6.7343 2.00000 123 -6.5652 2.00000 124 -6.4762 2.00000 125 -6.4538 2.00000 126 -6.3937 2.00000 127 -6.3827 2.00000 128 -6.3023 2.00000 129 -6.2457 2.00000 130 -6.2371 2.00000 131 -6.1348 2.00000 132 -6.1271 2.00000 133 -5.5467 2.00000 134 -5.4502 2.00000 135 -5.3335 2.00000 136 -5.2699 2.00000 137 -5.0751 2.00000 138 -5.0661 2.00000 139 -4.9430 2.00000 140 -4.8803 2.00000 141 -4.6328 2.00000 142 -4.6015 2.00000 143 -4.5321 2.00000 144 -4.4909 2.00000 145 -4.4344 2.00000 146 -4.4007 2.00000 147 -4.1263 2.00000 148 -4.1218 2.00000 149 -4.0461 2.00000 150 -3.9981 2.00000 151 -3.9476 2.00000 152 -3.9333 2.00000 153 -3.6021 2.00000 154 -3.5487 2.00000 155 -2.6197 2.00000 156 -2.6064 2.00000 157 -2.4925 2.00000 158 -2.3925 2.00000 159 -2.2360 2.00000 160 -2.2002 2.00000 161 -0.6438 0.00000 162 -0.6412 0.00000 163 0.3561 0.00000 164 0.4548 0.00000 165 1.0907 0.00000 166 1.1350 0.00000 167 1.6525 0.00000 168 1.8145 0.00000 169 2.0723 0.00000 170 2.1232 0.00000 171 2.2606 0.00000 172 2.4111 0.00000 173 2.4862 0.00000 174 2.5385 0.00000 175 2.7616 0.00000 176 2.7678 0.00000 177 2.8504 0.00000 178 2.9391 0.00000 179 3.0627 0.00000 180 3.1250 0.00000 181 3.1310 0.00000 182 3.1798 0.00000 183 3.3089 0.00000 184 3.3822 0.00000 185 3.4109 0.00000 186 3.5342 0.00000 187 3.5348 0.00000 188 3.6090 0.00000 189 3.6625 0.00000 190 3.7398 0.00000 191 3.9719 0.00000 192 4.0125 0.00000 193 4.1698 0.00000 194 4.1812 0.00000 195 4.2994 0.00000 196 4.4162 0.00000 197 4.5528 0.00000 198 4.5536 0.00000 199 4.6623 0.00000 200 4.6884 0.00000 201 4.8035 0.00000 202 4.8056 0.00000 203 4.8706 0.00000 204 4.9105 0.00000 205 4.9311 0.00000 206 5.0138 0.00000 207 5.1398 0.00000 208 5.1459 0.00000 209 5.1789 0.00000 210 5.3502 0.00000 211 5.4421 0.00000 212 5.4631 0.00000 213 5.5400 0.00000 214 5.5492 0.00000 215 5.5831 0.00000 216 5.6122 0.00000 217 5.6315 0.00000 218 5.7277 0.00000 219 5.7744 0.00000 220 5.8093 0.00000 221 5.8496 0.00000 222 5.8859 0.00000 223 5.9099 0.00000 224 5.9484 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.002 0.010 -0.009 -0.005 0.021 -0.017 -0.001 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.342 -0.001 -0.005 10.342 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.021 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.017 -0.001 0.002 10.342 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.007 -0.001 0.001 0.008 -0.002 0.001 0.001 0.001 0.001 0.007 0.002 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.007 0.009 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 0.007 -0.036 0.022 -0.001 0.004 -0.004 0.005 0.015 -0.010 -0.018 0.016 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.095 0.007 0.003 -0.010 -0.001 -0.000 -0.001 -0.003 -0.002 -0.004 -0.013 -0.036 0.001 0.007 0.096 -0.011 -0.001 -0.010 0.001 -0.005 0.000 0.002 0.014 -0.005 0.022 -0.001 0.003 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.001 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.015 -0.001 -0.003 0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.018 0.001 -0.004 0.014 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.011 0.016 -0.001 -0.013 -0.005 0.006 0.001 0.001 -0.001 0.006 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288593 Edisp (eV): -5.38603 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80561.54159 81064.50485-87594.52264 -354.35369 338.75912 362.03965 Hartree 85339.24252 85706.00116-79782.99132 -204.83654 155.20267 221.44827 E(xc) -1470.78265 -1470.00326 -1473.35006 -0.70064 0.96830 1.01155 Local ************************163013.30277 536.08998 -452.98088 -556.51290 n-local -842.75829 -833.49322 -857.25657 -2.30038 -0.33062 0.69405 augment 207.50091 208.14169 219.80249 1.45647 -2.68281 -1.62917 Kinetic 6077.57781 6071.28616 6264.75617 23.99935 -38.48480 -27.48754 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85123 -6.74184 -6.00014 0.15128 -0.07237 -0.04005 ------------------------------------------------------------------------------------- Total 2.57892 0.28687 -3.52067 -0.49417 0.37862 -0.47615 in kB 2.22613 0.24762 -3.03905 -0.42657 0.32683 -0.41102 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.460E+01 -.465E+00 0.148E+03 -.370E+01 0.730E+00 -.149E+03 -.802E+00 -.279E+00 0.121E+01 0.153E-04 -.474E-05 -.190E-03 0.460E+01 -.465E+00 0.148E+03 -.370E+01 0.730E+00 -.149E+03 -.802E+00 -.279E+00 0.121E+01 0.153E-04 -.474E-05 -.190E-03 -.352E+01 0.115E+01 -.286E+03 0.334E+01 -.177E+01 0.285E+03 0.188E+00 0.574E+00 0.105E+01 -.501E-05 -.186E-05 -.455E-03 -.352E+01 0.115E+01 -.286E+03 0.334E+01 -.177E+01 0.285E+03 0.188E+00 0.574E+00 0.105E+01 -.501E-05 -.186E-05 -.455E-03 -.366E+01 -.283E+01 -.295E+03 0.295E+01 0.456E+01 0.289E+03 0.717E+00 -.187E+01 0.580E+01 -.190E-04 -.266E-04 -.274E-03 0.412E+00 0.432E+01 0.997E+03 -.140E+01 -.699E+01 -.100E+04 0.105E+01 0.292E+01 0.515E+01 0.565E-04 -.614E-04 -.871E-03 -.366E+01 -.283E+01 -.295E+03 0.295E+01 0.456E+01 0.289E+03 0.717E+00 -.187E+01 0.580E+01 -.190E-04 -.266E-04 -.274E-03 0.412E+00 0.432E+01 0.997E+03 -.140E+01 -.699E+01 -.100E+04 0.105E+01 0.292E+01 0.515E+01 0.565E-04 -.614E-04 -.871E-03 -.188E+03 0.116E+03 -.205E+03 0.224E+03 -.138E+03 0.197E+03 -.358E+02 0.222E+02 0.850E+01 -.111E-03 -.322E-04 -.123E-03 0.207E+03 -.132E+03 0.118E+04 -.240E+03 0.156E+03 -.121E+04 0.332E+02 -.241E+02 0.233E+02 0.623E-04 -.936E-04 -.115E-02 -.188E+03 0.116E+03 -.205E+03 0.224E+03 -.138E+03 0.197E+03 -.358E+02 0.222E+02 0.850E+01 -.111E-03 -.322E-04 -.123E-03 0.207E+03 -.132E+03 0.118E+04 -.240E+03 0.156E+03 -.121E+04 0.332E+02 -.241E+02 0.233E+02 0.623E-04 -.936E-04 -.115E-02 -.107E+01 -.836E+02 -.876E+03 0.150E+01 0.940E+02 0.907E+03 -.450E+00 -.103E+02 -.308E+02 -.328E-04 -.463E-04 -.688E-03 -.262E+02 0.241E+03 0.124E+04 0.315E+02 -.284E+03 -.127E+04 -.524E+01 0.433E+02 0.300E+02 0.311E-03 -.657E-03 -.102E-02 -.107E+01 -.836E+02 -.876E+03 0.150E+01 0.940E+02 0.907E+03 -.450E+00 -.103E+02 -.308E+02 -.328E-04 -.463E-04 -.688E-03 -.262E+02 0.241E+03 0.124E+04 0.315E+02 -.284E+03 -.127E+04 -.524E+01 0.433E+02 0.300E+02 0.311E-03 -.657E-03 -.102E-02 -.979E+01 -.209E+03 0.175E+02 0.115E+02 0.251E+03 -.472E+02 -.177E+01 -.417E+02 0.297E+02 -.556E-05 -.604E-04 -.190E-03 0.690E+02 0.944E+02 0.464E+03 -.761E+02 -.108E+03 -.434E+03 0.705E+01 0.132E+02 -.306E+02 -.927E-04 0.108E-04 -.208E-03 -.979E+01 -.209E+03 0.175E+02 0.115E+02 0.251E+03 -.472E+02 -.177E+01 -.417E+02 0.297E+02 -.556E-05 -.604E-04 -.190E-03 0.690E+02 0.944E+02 0.464E+03 -.761E+02 -.108E+03 -.434E+03 0.705E+01 0.132E+02 -.306E+02 -.927E-04 0.108E-04 -.208E-03 0.174E+03 0.138E+03 -.206E+03 -.208E+03 -.163E+03 0.194E+03 0.343E+02 0.257E+02 0.111E+02 -.312E-04 0.245E-04 -.363E-03 -.232E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.733E+01 0.539E-03 0.157E-03 -.903E-03 0.174E+03 0.138E+03 -.206E+03 -.208E+03 -.163E+03 0.194E+03 0.343E+02 0.257E+02 0.111E+02 -.312E-04 0.245E-04 -.363E-03 -.232E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.336E+02 -.209E+02 0.733E+01 0.539E-03 0.157E-03 -.903E-03 -.583E+01 -.169E+02 0.195E+03 -.876E+01 0.921E+01 -.230E+03 0.146E+02 0.767E+01 0.348E+02 0.897E-04 -.108E-03 -.270E-03 0.246E+02 0.182E+02 0.619E+03 -.172E+02 -.276E+02 -.589E+03 -.748E+01 0.943E+01 -.295E+02 0.201E-03 -.190E-03 -.774E-03 -.583E+01 -.169E+02 0.195E+03 -.876E+01 0.921E+01 -.230E+03 0.146E+02 0.767E+01 0.348E+02 0.897E-04 -.108E-03 -.270E-03 0.246E+02 0.182E+02 0.619E+03 -.172E+02 -.276E+02 -.589E+03 -.748E+01 0.943E+01 -.295E+02 0.201E-03 -.190E-03 -.774E-03 -.309E+02 0.483E+02 0.104E+03 0.631E+02 -.654E+02 -.830E+02 -.322E+02 0.172E+02 -.211E+02 -.755E-04 -.223E-03 -.405E-03 0.493E+02 -.531E+02 0.768E+03 -.748E+02 0.621E+02 -.759E+03 0.254E+02 -.911E+01 -.821E+01 0.208E-03 0.366E-04 -.682E-03 -.309E+02 0.483E+02 0.104E+03 0.631E+02 -.654E+02 -.830E+02 -.322E+02 0.172E+02 -.211E+02 -.755E-04 -.223E-03 -.405E-03 0.493E+02 -.531E+02 0.768E+03 -.748E+02 0.621E+02 -.759E+03 0.254E+02 -.911E+01 -.821E+01 0.208E-03 0.366E-04 -.682E-03 0.527E+02 -.290E+02 0.178E+03 -.748E+02 0.398E+02 -.150E+03 0.221E+02 -.110E+02 -.285E+02 0.338E-03 0.147E-03 -.200E-03 -.507E+02 -.143E+02 0.505E+03 0.365E+02 0.206E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.303E-03 0.180E-03 -.413E-03 0.527E+02 -.290E+02 0.178E+03 -.748E+02 0.398E+02 -.150E+03 0.221E+02 -.110E+02 -.285E+02 0.338E-03 0.147E-03 -.200E-03 -.507E+02 -.143E+02 0.505E+03 0.365E+02 0.206E+01 -.479E+03 0.142E+02 0.123E+02 -.269E+02 0.303E-03 0.180E-03 -.413E-03 -.316E+01 -.273E+01 -.789E+03 -.138E+02 0.552E+01 0.818E+03 0.169E+02 -.277E+01 -.284E+02 -.796E-04 0.851E-04 -.815E-03 0.423E+02 -.425E+01 -.110E+04 -.616E+02 0.200E+02 0.113E+04 0.193E+02 -.158E+02 -.299E+02 -.161E-03 -.156E-03 -.177E-02 -.316E+01 -.273E+01 -.789E+03 -.138E+02 0.552E+01 0.818E+03 0.169E+02 -.277E+01 -.284E+02 -.796E-04 0.851E-04 -.815E-03 0.423E+02 -.425E+01 -.110E+04 -.616E+02 0.200E+02 0.113E+04 0.193E+02 -.158E+02 -.299E+02 -.161E-03 -.156E-03 -.177E-02 0.780E+00 -.209E+01 -.760E+03 0.159E+02 0.571E+01 0.787E+03 -.166E+02 -.356E+01 -.268E+02 -.241E-03 -.326E-05 -.909E-03 -.348E+02 0.120E+02 -.109E+04 0.562E+02 0.634E+01 0.112E+04 -.215E+02 -.184E+02 -.261E+02 -.225E-03 0.210E-03 -.171E-02 0.780E+00 -.209E+01 -.760E+03 0.159E+02 0.571E+01 0.787E+03 -.166E+02 -.356E+01 -.268E+02 -.241E-03 -.326E-05 -.909E-03 -.348E+02 0.120E+02 -.109E+04 0.562E+02 0.634E+01 0.112E+04 -.215E+02 -.184E+02 -.261E+02 -.225E-03 0.210E-03 -.171E-02 -.515E+02 -.944E+01 -.113E+04 0.887E+02 0.776E+00 0.111E+04 -.373E+02 0.861E+01 0.181E+02 -.365E-03 0.146E-03 -.253E-02 0.602E+01 -.809E+01 -.407E+03 -.477E+01 0.224E+02 0.432E+03 -.126E+01 -.143E+02 -.258E+02 0.153E-05 -.125E-04 -.317E-03 -.515E+02 -.944E+01 -.113E+04 0.887E+02 0.776E+00 0.111E+04 -.373E+02 0.861E+01 0.181E+02 -.365E-03 0.146E-03 -.253E-02 0.602E+01 -.809E+01 -.407E+03 -.477E+01 0.224E+02 0.432E+03 -.126E+01 -.143E+02 -.258E+02 0.153E-05 -.125E-04 -.317E-03 0.927E+01 -.558E+02 -.231E+02 -.111E+02 0.624E+02 0.280E+02 0.183E+01 -.658E+01 -.487E+01 0.514E-05 -.130E-04 -.516E-04 0.107E+01 0.122E+02 0.172E+03 0.765E+00 -.152E+02 -.176E+03 -.186E+01 0.293E+01 0.403E+01 -.205E-04 0.318E-04 -.983E-04 0.927E+01 -.558E+02 -.231E+02 -.111E+02 0.624E+02 0.280E+02 0.183E+01 -.658E+01 -.487E+01 0.514E-05 -.130E-04 -.516E-04 0.107E+01 0.122E+02 0.172E+03 0.765E+00 -.152E+02 -.176E+03 -.186E+01 0.293E+01 0.403E+01 -.205E-04 0.318E-04 -.983E-04 -.489E+02 0.268E+02 -.601E+01 0.550E+02 -.311E+02 0.947E+01 -.613E+01 0.423E+01 -.345E+01 -.138E-04 -.265E-05 -.595E-04 0.403E+02 -.236E+02 0.157E+03 -.455E+02 0.283E+02 -.161E+03 0.518E+01 -.475E+01 0.366E+01 -.338E-05 -.407E-05 -.159E-03 -.489E+02 0.268E+02 -.601E+01 0.550E+02 -.311E+02 0.947E+01 -.613E+01 0.423E+01 -.345E+01 -.138E-04 -.265E-05 -.595E-04 0.403E+02 -.236E+02 0.157E+03 -.455E+02 0.283E+02 -.161E+03 0.518E+01 -.475E+01 0.366E+01 -.338E-05 -.407E-05 -.159E-03 0.568E+02 0.411E+02 0.758E+02 -.626E+02 -.449E+02 -.802E+02 0.581E+01 0.384E+01 0.445E+01 -.797E-05 -.324E-05 -.706E-04 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.724E+00 -.141E-04 -.183E-04 -.114E-03 0.568E+02 0.411E+02 0.758E+02 -.626E+02 -.449E+02 -.802E+02 0.581E+01 0.384E+01 0.445E+01 -.797E-05 -.324E-05 -.706E-04 -.363E+02 -.234E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.391E+01 -.724E+00 -.141E-04 -.183E-04 -.114E-03 0.222E+02 -.613E+02 0.129E+02 -.246E+02 0.689E+02 -.124E+02 0.242E+01 -.766E+01 -.470E+00 -.164E-04 0.260E-04 -.606E-04 -.116E+02 0.261E+02 0.191E+03 0.126E+02 -.319E+02 -.195E+03 -.887E+00 0.583E+01 0.444E+01 0.244E-04 0.111E-04 -.151E-03 0.222E+02 -.613E+02 0.129E+02 -.246E+02 0.689E+02 -.124E+02 0.242E+01 -.766E+01 -.470E+00 -.164E-04 0.260E-04 -.606E-04 -.116E+02 0.261E+02 0.191E+03 0.126E+02 -.319E+02 -.195E+03 -.887E+00 0.583E+01 0.444E+01 0.244E-04 0.111E-04 -.151E-03 -.705E+02 -.131E+02 0.681E+02 0.780E+02 0.138E+02 -.706E+02 -.752E+01 -.591E+00 0.249E+01 0.162E-04 0.130E-04 -.606E-04 0.301E-01 -.353E+01 0.158E+03 -.307E+01 0.408E+01 -.162E+03 0.315E+01 -.525E+00 0.446E+01 -.970E-05 0.217E-04 -.168E-03 -.705E+02 -.131E+02 0.681E+02 0.780E+02 0.138E+02 -.706E+02 -.752E+01 -.591E+00 0.249E+01 0.162E-04 0.130E-04 -.606E-04 0.301E-01 -.353E+01 0.158E+03 -.307E+01 0.408E+01 -.162E+03 0.315E+01 -.525E+00 0.446E+01 -.970E-05 0.217E-04 -.168E-03 0.265E+02 0.245E+02 0.784E+02 -.283E+02 -.279E+02 -.816E+02 0.192E+01 0.356E+01 0.338E+01 -.549E-05 -.411E-04 -.111E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.358E+02 -.116E+03 -.686E+01 -.361E+01 0.173E+01 0.624E-06 0.491E-06 -.990E-04 0.265E+02 0.245E+02 0.784E+02 -.283E+02 -.279E+02 -.816E+02 0.192E+01 0.356E+01 0.338E+01 -.549E-05 -.411E-04 -.111E-03 -.599E+02 -.323E+02 0.114E+03 0.666E+02 0.358E+02 -.116E+03 -.686E+01 -.361E+01 0.173E+01 0.624E-06 0.491E-06 -.990E-04 0.207E+01 -.187E+02 -.472E+02 -.318E+01 0.228E+02 0.418E+02 0.114E+01 -.411E+01 0.546E+01 -.941E-05 0.972E-05 -.855E-04 0.204E+02 0.601E+02 -.142E+03 -.210E+02 -.670E+02 0.139E+03 0.600E+00 0.699E+01 0.289E+01 -.320E-05 0.926E-05 -.249E-03 0.207E+01 -.187E+02 -.472E+02 -.318E+01 0.228E+02 0.418E+02 0.114E+01 -.411E+01 0.546E+01 -.941E-05 0.972E-05 -.855E-04 0.204E+02 0.601E+02 -.142E+03 -.210E+02 -.670E+02 0.139E+03 0.600E+00 0.699E+01 0.289E+01 -.320E-05 0.926E-05 -.249E-03 -.486E+02 0.158E+02 -.106E+03 0.548E+02 -.200E+02 0.104E+03 -.612E+01 0.415E+01 0.160E+01 0.117E-04 -.637E-05 -.129E-03 -.468E+02 -.201E+02 -.148E+03 0.528E+02 0.225E+02 0.145E+03 -.611E+01 -.240E+01 0.316E+01 0.421E-05 -.412E-05 -.256E-03 -.486E+02 0.158E+02 -.106E+03 0.548E+02 -.200E+02 0.104E+03 -.612E+01 0.415E+01 0.160E+01 0.117E-04 -.637E-05 -.129E-03 -.468E+02 -.201E+02 -.148E+03 0.528E+02 0.225E+02 0.145E+03 -.611E+01 -.240E+01 0.316E+01 0.421E-05 -.412E-05 -.256E-03 0.471E+02 0.156E+02 -.104E+03 -.531E+02 -.197E+02 0.103E+03 0.602E+01 0.413E+01 0.141E+01 0.110E-04 0.175E-04 -.120E-03 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.326E+01 0.555E-07 0.479E-05 -.246E-03 0.471E+02 0.156E+02 -.104E+03 -.531E+02 -.197E+02 0.103E+03 0.602E+01 0.413E+01 0.141E+01 0.110E-04 0.175E-04 -.120E-03 0.507E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.632E+01 -.224E+01 0.326E+01 0.555E-07 0.479E-05 -.246E-03 -.354E+01 -.132E+02 -.416E+02 0.468E+01 0.169E+02 0.363E+02 -.120E+01 -.367E+01 0.535E+01 -.125E-04 -.451E-05 -.713E-04 -.132E+02 0.675E+02 -.160E+03 0.134E+02 -.749E+02 0.158E+03 -.140E+00 0.751E+01 0.182E+01 -.179E-04 0.252E-06 -.292E-03 -.354E+01 -.132E+02 -.416E+02 0.468E+01 0.169E+02 0.363E+02 -.120E+01 -.367E+01 0.535E+01 -.125E-04 -.451E-05 -.713E-04 -.132E+02 0.675E+02 -.160E+03 0.134E+02 -.749E+02 0.158E+03 -.140E+00 0.751E+01 0.182E+01 -.179E-04 0.252E-06 -.292E-03 0.363E+02 -.707E+02 -.188E+03 -.402E+02 0.779E+02 0.188E+03 0.394E+01 -.728E+01 0.524E+00 -.437E-05 -.309E-04 -.436E-03 0.395E+02 0.107E+02 -.194E+01 -.461E+02 -.122E+02 -.233E+01 0.662E+01 0.152E+01 0.427E+01 0.820E-05 0.522E-06 -.415E-04 0.363E+02 -.707E+02 -.188E+03 -.402E+02 0.779E+02 0.188E+03 0.394E+01 -.728E+01 0.524E+00 -.437E-05 -.309E-04 -.436E-03 0.395E+02 0.107E+02 -.194E+01 -.461E+02 -.122E+02 -.233E+01 0.662E+01 0.152E+01 0.427E+01 0.820E-05 0.522E-06 -.415E-04 0.369E+02 0.432E+02 -.245E+03 -.405E+02 -.479E+02 0.251E+03 0.371E+01 0.472E+01 -.575E+01 -.233E-04 0.325E-04 -.504E-03 -.327E+02 0.200E+02 -.806E+01 0.390E+02 -.226E+02 0.416E+01 -.628E+01 0.257E+01 0.388E+01 0.918E-05 -.359E-05 -.557E-04 0.369E+02 0.432E+02 -.245E+03 -.405E+02 -.479E+02 0.251E+03 0.371E+01 0.472E+01 -.575E+01 -.233E-04 0.325E-04 -.504E-03 -.327E+02 0.200E+02 -.806E+01 0.390E+02 -.226E+02 0.416E+01 -.628E+01 0.257E+01 0.388E+01 0.918E-05 -.359E-05 -.557E-04 ----------------------------------------------------------------------------------------------- 0.117E+02 0.130E+02 0.179E+03 -.583E-12 0.320E-13 0.167E-11 -.117E+02 -.130E+02 -.179E+03 0.122E-02 -.127E-02 -.418E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08345 -0.17927 15.17660 0.120282 -0.008520 -0.030680 3.52178 4.77103 15.17660 0.120282 -0.008520 -0.030680 6.82250 9.17026 21.22497 -0.005903 -0.045786 -0.011941 3.21726 4.21996 21.22497 -0.005903 -0.045786 -0.011941 3.18136 8.17671 18.99958 0.013918 -0.142317 -0.146146 4.01367 1.45707 12.74707 0.070882 0.247104 0.131799 6.78659 3.22642 18.99958 0.013918 -0.142317 -0.146146 0.40844 6.40737 12.74707 0.070882 0.247104 0.131799 0.81448 2.41384 18.83366 -0.002102 0.034984 0.008336 6.52899 7.29305 12.28604 0.028763 -0.071594 -0.017966 4.41971 7.36414 18.83366 -0.002102 0.034984 0.008336 2.92376 2.34275 12.28604 0.028763 -0.071594 -0.017966 3.19394 8.68827 20.48273 -0.027741 0.011359 0.094855 4.17421 0.23515 11.99326 0.024676 -0.218833 -0.043428 6.79917 3.73798 20.48273 -0.027741 0.011359 0.094855 0.56898 5.18545 11.99326 0.024676 -0.218833 -0.043428 3.14927 9.35365 18.16257 -0.005194 0.010031 0.005828 3.68789 1.04653 14.22185 0.002781 0.037609 0.084258 6.75451 4.40336 18.16257 -0.005194 0.010031 0.005828 0.08266 5.99682 14.22185 0.002781 0.037609 0.084258 2.00298 7.28896 18.84277 0.054261 0.089300 0.027615 5.29648 2.25647 12.81934 -0.021371 -0.058736 0.008140 5.60822 2.33867 18.84277 0.054261 0.089300 0.027615 1.69125 7.20676 12.81934 -0.021371 -0.058736 0.008140 1.23750 0.63246 16.60159 0.021653 -0.035118 -0.002757 5.61344 8.69415 14.16725 -0.042134 0.037231 -0.101186 4.84274 5.58275 16.60159 0.021653 -0.035118 -0.002757 2.00821 3.74385 14.16725 -0.042134 0.037231 -0.101186 1.91475 5.00134 16.60781 -0.052878 0.103755 -0.015775 5.00337 4.64669 13.85991 -0.191976 -0.032350 0.040906 5.51998 0.05105 16.60781 -0.052878 0.103755 -0.015775 1.39813 9.59698 13.85991 -0.191976 -0.032350 0.040906 0.67007 7.77399 15.94893 -0.026222 -0.209539 -0.230136 6.85022 1.87804 14.77420 -0.005730 0.060677 -0.164929 4.27530 2.82370 15.94893 -0.026222 -0.209539 -0.230136 3.24499 6.82834 14.77420 -0.005730 0.060677 -0.164929 1.17606 0.60196 20.70969 -0.056645 0.001345 -0.031146 1.11086 7.84167 21.93985 0.052643 -0.015491 -0.024635 4.78130 5.55225 20.70969 -0.056645 0.001345 -0.031146 4.71610 2.89138 21.93985 0.052643 -0.015491 -0.024635 1.62058 5.49546 20.64497 0.047664 0.052565 -0.155403 1.71034 2.97325 22.01281 -0.135042 -0.047937 -0.091099 5.22581 0.54517 20.64497 0.047664 0.052565 -0.155403 5.31557 7.92355 22.01281 -0.135042 -0.047937 -0.091099 3.09761 5.26252 23.10102 -0.099014 -0.039473 0.085675 3.24114 3.39864 19.39115 0.003110 -0.014750 -0.032177 6.70284 0.31222 23.10102 -0.099014 -0.039473 0.085675 6.84637 8.34893 19.39115 0.003110 -0.014750 -0.032177 1.03863 1.38645 17.18188 -0.059870 0.056440 0.004173 5.99116 8.11573 13.37281 -0.012852 0.005442 0.042884 4.64387 6.33675 17.18188 -0.059870 0.056440 0.004173 2.38592 3.16544 13.37281 -0.012852 0.005442 0.042884 1.96437 0.14115 17.03305 -0.021600 -0.033967 -0.003356 4.97363 9.29073 13.70775 0.052383 -0.036103 -0.074245 5.56961 5.09144 17.03305 -0.021600 -0.033967 -0.003356 1.36840 4.34044 13.70775 0.052383 -0.036103 -0.074245 1.21487 4.56320 16.08088 -0.001571 0.026624 0.002236 5.85328 5.15517 13.94921 0.083754 0.031951 0.024948 4.82010 9.51349 16.08088 -0.001571 0.026624 0.002236 2.24804 0.20487 13.94921 0.083754 0.031951 0.024948 1.60543 5.93587 16.65321 0.036603 -0.098157 -0.009219 5.13963 3.85179 13.26966 0.032421 0.017094 0.003372 5.21066 0.98557 16.65321 0.036603 -0.098157 -0.009219 1.53440 8.80208 13.26966 0.032421 0.017094 0.003372 1.60397 7.84407 15.63672 -0.072450 0.043837 0.043180 6.24802 1.98915 13.92174 0.092984 0.017518 0.107770 5.20920 2.89378 15.63672 -0.072450 0.043837 0.043180 2.64279 6.93944 13.92174 0.092984 0.017518 0.107770 0.31975 7.05962 15.24848 0.041923 0.178367 0.147600 0.48987 2.32741 14.54883 -0.141140 -0.058515 0.022385 3.92498 2.10933 15.24848 0.041923 0.178367 0.147600 4.09511 7.27770 14.54883 -0.141140 -0.058515 0.022385 1.01634 1.20031 19.90789 0.022224 0.002596 0.047506 1.04041 6.92885 21.54803 -0.008809 0.045499 -0.002171 4.62158 6.15060 19.90789 0.022224 0.002596 0.047506 4.64565 1.97855 21.54803 -0.008809 0.045499 -0.002171 1.97790 0.05633 20.48723 0.011316 0.002908 0.041451 1.94841 8.16117 21.48962 -0.060964 -0.028282 0.053626 5.58314 5.00663 20.48723 0.011316 0.002908 0.041451 5.55364 3.21088 21.48962 -0.060964 -0.028282 0.053626 0.81630 4.94008 20.44515 0.036278 0.051490 0.017202 0.86549 3.26337 21.56483 0.117003 -0.083443 0.048770 4.42154 -0.01021 20.44515 0.036278 0.051490 0.017202 4.47073 8.21367 21.56483 0.117003 -0.083443 0.048770 1.79798 6.06825 19.81742 -0.048068 -0.053887 0.141248 1.72266 2.01175 21.76488 0.027291 0.093591 -0.000858 5.40321 1.11795 19.81742 -0.048068 -0.053887 0.141248 5.32789 6.96205 21.76488 0.027291 0.093591 -0.000858 2.61322 6.11071 23.05258 0.018736 -0.069576 0.041066 2.43329 3.20542 18.86229 -0.003067 0.021504 0.029129 6.21845 1.16041 23.05258 0.018736 -0.069576 0.041066 6.03852 8.15572 18.86229 -0.003067 0.021504 0.029129 -0.96497 -0.22315 23.77903 0.093633 0.099213 -0.129416 0.42766 8.01874 18.89773 -0.004836 0.022340 0.012708 2.64027 4.72714 23.77903 0.093633 0.099213 -0.129416 4.03289 3.06844 18.89773 -0.004836 0.022340 0.012708 ----------------------------------------------------------------------------------- total drift: -0.004436 0.001155 0.005349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8608269271 eV energy without entropy= -504.8608269271 energy(sigma->0) = -504.86082693 d Force = 0.3624264E-02[ 0.346E-02, 0.379E-02] d Energy = 0.3620322E-02 0.394E-05 d Force =-0.5899042E+02[-0.589E+02,-0.591E+02] d Ewald =-0.5899038E+02-0.379E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8382365E-01 (-0.4364540E+01) number of electron 320.0000005 magnetization augmentation part 24.2593488 magnetization free energy = -0.499390968806E+03 energy without entropy= -0.499390968806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8875387E-01 (-0.9350693E-01) number of electron 320.0000005 magnetization augmentation part 24.2654754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 0.9121 free energy = -0.499479722677E+03 energy without entropy= -0.499479722677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3729391E-02 (-0.1683579E-02) number of electron 320.0000005 magnetization augmentation part 24.2636171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 0.9729 1.7949 free energy = -0.499475993287E+03 energy without entropy= -0.499475993287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5948298E-03 (-0.1310851E-02) number of electron 320.0000005 magnetization augmentation part 24.2634528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.1425 1.0323 1.0323 free energy = -0.499475398457E+03 energy without entropy= -0.499475398457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4155697E-04 (-0.2956321E-03) number of electron 320.0000005 magnetization augmentation part 24.2626952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.4535 1.0679 1.0679 0.8332 free energy = -0.499475440014E+03 energy without entropy= -0.499475440014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8217438E-04 (-0.3398235E-04) number of electron 320.0000005 magnetization augmentation part 24.2629709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 2.4421 1.1859 1.1859 0.9929 0.9929 free energy = -0.499475522188E+03 energy without entropy= -0.499475522188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3349421E-04 (-0.4453424E-05) number of electron 320.0000005 magnetization augmentation part 24.2629727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.6116 1.7431 1.2162 0.8560 1.0048 1.0048 free energy = -0.499475555682E+03 energy without entropy= -0.499475555682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3931293E-04 (-0.1760677E-05) number of electron 320.0000005 magnetization augmentation part 24.2629557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.5542 1.7418 1.4375 1.0656 0.9165 0.9865 0.9865 free energy = -0.499475594995E+03 energy without entropy= -0.499475594995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2374104E-04 (-0.3725237E-06) number of electron 320.0000005 magnetization augmentation part 24.2629732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.5785 2.2268 1.0030 1.0030 1.3595 1.3595 0.9036 0.9036 free energy = -0.499475618736E+03 energy without entropy= -0.499475618736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2792961E-04 (-0.2785674E-06) number of electron 320.0000005 magnetization augmentation part 24.2629778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.7610 2.5406 1.7903 0.9773 0.9773 1.0697 1.0697 1.1129 0.8567 free energy = -0.499475646666E+03 energy without entropy= -0.499475646666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1900108E-04 (-0.2287911E-06) number of electron 320.0000005 magnetization augmentation part 24.2629801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 3.5751 2.5714 1.7997 0.9981 0.9981 1.3279 1.3279 1.0291 0.9192 0.9192 free energy = -0.499475665667E+03 energy without entropy= -0.499475665667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1713162E-04 (-0.1885681E-06) number of electron 320.0000005 magnetization augmentation part 24.2629617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 4.0372 2.5474 1.8904 1.8904 1.0872 1.0872 0.9636 0.9636 1.0747 0.8726 0.8726 free energy = -0.499475682799E+03 energy without entropy= -0.499475682799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 452( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6763577E-05 (-0.7181156E-07) number of electron 320.0000005 magnetization augmentation part 24.2629617 magnetization free energy = -0.499475689562E+03 energy without entropy= -0.499475689562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6958 2 -41.6958 3 -44.7144 4 -44.7144 5-100.1327 6 -96.3217 7-100.1327 8 -96.3217 9 -79.8790 10 -75.9538 11 -79.8790 12 -75.9538 13 -80.2698 14 -75.6953 15 -80.2698 16 -75.6953 17 -79.4656 18 -76.3569 19 -79.4656 20 -76.3569 21 -79.8132 22 -76.1806 23 -79.8132 24 -76.1806 25 -78.5124 26 -77.1953 27 -78.5124 28 -77.1953 29 -78.5805 30 -76.7376 31 -78.5805 32 -76.7376 33 -77.5172 34 -77.3658 35 -77.5172 36 -77.3658 37 -80.8001 38 -80.6984 39 -80.8001 40 -80.6984 41 -80.7198 42 -80.6868 43 -80.7198 44 -80.6868 45 -81.4989 46 -79.9505 47 -81.4989 48 -79.9505 49 -42.4971 50 -39.4471 51 -42.4971 52 -39.4471 53 -42.2594 54 -40.7007 55 -42.2594 56 -40.7007 57 -42.2815 58 -40.0844 59 -42.2815 60 -40.0844 61 -42.1638 62 -39.9159 63 -42.1638 64 -39.9159 65 -41.4004 66 -39.7409 67 -41.4004 68 -39.7409 69 -39.8752 70 -41.0587 71 -39.8752 72 -41.0587 73 -43.6727 74 -44.1614 75 -43.6727 76 -44.1614 77 -44.2064 78 -44.0424 79 -44.2064 80 -44.0424 81 -44.1166 82 -44.1240 83 -44.1166 84 -44.1240 85 -43.4685 86 -44.1406 87 -43.4685 88 -44.1406 89 -45.2327 90 -43.3715 91 -45.2327 92 -43.3715 93 -45.2441 94 -43.2489 95 -45.2441 96 -43.2489 E-fermi : -1.9726 XC(G=0): -4.2197 alpha+bet : -3.1374 Fermi energy: -1.9726063982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5941 2.00000 2 -28.5757 2.00000 3 -26.1741 2.00000 4 -26.1566 2.00000 5 -25.7153 2.00000 6 -25.6233 2.00000 7 -25.5292 2.00000 8 -25.4633 2.00000 9 -25.4521 2.00000 10 -25.2210 2.00000 11 -25.0916 2.00000 12 -25.0534 2.00000 13 -24.7662 2.00000 14 -24.7442 2.00000 15 -24.6736 2.00000 16 -24.6619 2.00000 17 -24.4179 2.00000 18 -24.4128 2.00000 19 -24.3903 2.00000 20 -24.3585 2.00000 21 -24.2291 2.00000 22 -24.1242 2.00000 23 -23.3424 2.00000 24 -23.3178 2.00000 25 -23.2367 2.00000 26 -23.2357 2.00000 27 -22.1414 2.00000 28 -22.1408 2.00000 29 -21.8675 2.00000 30 -21.8653 2.00000 31 -21.7720 2.00000 32 -21.6795 2.00000 33 -21.4470 2.00000 34 -21.3215 2.00000 35 -20.7182 2.00000 36 -20.6193 2.00000 37 -20.5251 2.00000 38 -20.4981 2.00000 39 -20.3882 2.00000 40 -20.3101 2.00000 41 -14.8934 2.00000 42 -14.5190 2.00000 43 -14.0099 2.00000 44 -13.9560 2.00000 45 -13.8615 2.00000 46 -13.7658 2.00000 47 -13.4976 2.00000 48 -13.1973 2.00000 49 -12.9434 2.00000 50 -12.8490 2.00000 51 -12.8360 2.00000 52 -12.8251 2.00000 53 -12.6330 2.00000 54 -12.5963 2.00000 55 -12.0562 2.00000 56 -11.9121 2.00000 57 -11.8670 2.00000 58 -11.6798 2.00000 59 -11.6378 2.00000 60 -11.2808 2.00000 61 -11.1929 2.00000 62 -11.1719 2.00000 63 -11.1516 2.00000 64 -11.0000 2.00000 65 -10.9014 2.00000 66 -10.8971 2.00000 67 -10.7673 2.00000 68 -10.6662 2.00000 69 -10.5659 2.00000 70 -10.5431 2.00000 71 -10.3736 2.00000 72 -10.3309 2.00000 73 -10.2396 2.00000 74 -10.1118 2.00000 75 -10.0817 2.00000 76 -10.0387 2.00000 77 -10.0265 2.00000 78 -9.8275 2.00000 79 -9.7920 2.00000 80 -9.7872 2.00000 81 -9.6853 2.00000 82 -9.6634 2.00000 83 -9.5983 2.00000 84 -9.4935 2.00000 85 -9.2094 2.00000 86 -8.8951 2.00000 87 -8.8607 2.00000 88 -8.6850 2.00000 89 -8.5679 2.00000 90 -8.5305 2.00000 91 -8.4841 2.00000 92 -8.3861 2.00000 93 -8.3788 2.00000 94 -8.3676 2.00000 95 -8.2854 2.00000 96 -8.2545 2.00000 97 -8.1670 2.00000 98 -8.1387 2.00000 99 -8.0653 2.00000 100 -8.0250 2.00000 101 -8.0014 2.00000 102 -7.9608 2.00000 103 -7.9400 2.00000 104 -7.9210 2.00000 105 -7.8812 2.00000 106 -7.8634 2.00000 107 -7.7976 2.00000 108 -7.7881 2.00000 109 -7.7483 2.00000 110 -7.5950 2.00000 111 -7.5884 2.00000 112 -7.5695 2.00000 113 -7.5329 2.00000 114 -7.4114 2.00000 115 -7.3779 2.00000 116 -7.1299 2.00000 117 -7.0229 2.00000 118 -6.9049 2.00000 119 -6.8860 2.00000 120 -6.8372 2.00000 121 -6.7601 2.00000 122 -6.7219 2.00000 123 -6.6315 2.00000 124 -6.6179 2.00000 125 -6.4282 2.00000 126 -6.4218 2.00000 127 -6.3023 2.00000 128 -6.2867 2.00000 129 -6.2363 2.00000 130 -6.2190 2.00000 131 -6.0908 2.00000 132 -6.0315 2.00000 133 -5.5090 2.00000 134 -5.4387 2.00000 135 -5.3506 2.00000 136 -5.2650 2.00000 137 -5.1489 2.00000 138 -5.0591 2.00000 139 -4.9931 2.00000 140 -4.8140 2.00000 141 -4.6535 2.00000 142 -4.6282 2.00000 143 -4.5645 2.00000 144 -4.4343 2.00000 145 -4.4267 2.00000 146 -4.3779 2.00000 147 -4.1352 2.00000 148 -4.1058 2.00000 149 -4.0909 2.00000 150 -4.0494 2.00000 151 -3.9623 2.00000 152 -3.9512 2.00000 153 -3.6439 2.00000 154 -3.5468 2.00000 155 -2.6675 2.00000 156 -2.6263 2.00000 157 -2.5317 2.00000 158 -2.4197 2.00000 159 -2.2483 2.00000 160 -2.2390 2.00000 161 -1.3756 0.00000 162 -0.0770 0.00000 163 0.1349 0.00000 164 0.5464 0.00000 165 1.1231 0.00000 166 1.3639 0.00000 167 1.8140 0.00000 168 1.8778 0.00000 169 1.9612 0.00000 170 2.0430 0.00000 171 2.1256 0.00000 172 2.3619 0.00000 173 2.4746 0.00000 174 2.4850 0.00000 175 2.6408 0.00000 176 2.7808 0.00000 177 2.8794 0.00000 178 2.8824 0.00000 179 2.9583 0.00000 180 3.0412 0.00000 181 3.0437 0.00000 182 3.2190 0.00000 183 3.2757 0.00000 184 3.3612 0.00000 185 3.3943 0.00000 186 3.4975 0.00000 187 3.6509 0.00000 188 3.7497 0.00000 189 3.8088 0.00000 190 3.8596 0.00000 191 3.8749 0.00000 192 4.0321 0.00000 193 4.1010 0.00000 194 4.1205 0.00000 195 4.2247 0.00000 196 4.2256 0.00000 197 4.3062 0.00000 198 4.4474 0.00000 199 4.4869 0.00000 200 4.5819 0.00000 201 4.7965 0.00000 202 5.0440 0.00000 203 5.0973 0.00000 204 5.1201 0.00000 205 5.1524 0.00000 206 5.1819 0.00000 207 5.2289 0.00000 208 5.2655 0.00000 209 5.3750 0.00000 210 5.3911 0.00000 211 5.4088 0.00000 212 5.4451 0.00000 213 5.5052 0.00000 214 5.5515 0.00000 215 5.5715 0.00000 216 5.6293 0.00000 217 5.6769 0.00000 218 5.7660 0.00000 219 5.7903 0.00000 220 5.7912 0.00000 221 5.8030 0.00000 222 5.9163 0.00000 223 5.9849 0.00000 224 6.0234 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5875 2.00000 2 -28.5783 2.00000 3 -26.1687 2.00000 4 -26.1599 2.00000 5 -25.7001 2.00000 6 -25.6577 2.00000 7 -25.5051 2.00000 8 -25.4690 2.00000 9 -25.4115 2.00000 10 -25.2912 2.00000 11 -25.0902 2.00000 12 -25.0707 2.00000 13 -24.7600 2.00000 14 -24.7490 2.00000 15 -24.7080 2.00000 16 -24.6970 2.00000 17 -24.4949 2.00000 18 -24.4760 2.00000 19 -24.2743 2.00000 20 -24.2427 2.00000 21 -24.1961 2.00000 22 -24.1182 2.00000 23 -23.3376 2.00000 24 -23.3253 2.00000 25 -23.2360 2.00000 26 -23.2356 2.00000 27 -22.1365 2.00000 28 -22.1354 2.00000 29 -21.9208 2.00000 30 -21.9131 2.00000 31 -21.7116 2.00000 32 -21.6675 2.00000 33 -21.4011 2.00000 34 -21.3416 2.00000 35 -20.6884 2.00000 36 -20.6361 2.00000 37 -20.5311 2.00000 38 -20.5193 2.00000 39 -20.3655 2.00000 40 -20.3271 2.00000 41 -14.8602 2.00000 42 -14.6890 2.00000 43 -14.0012 2.00000 44 -13.9689 2.00000 45 -13.8649 2.00000 46 -13.8088 2.00000 47 -13.3616 2.00000 48 -13.2685 2.00000 49 -13.1044 2.00000 50 -13.0850 2.00000 51 -12.8066 2.00000 52 -12.7858 2.00000 53 -12.5800 2.00000 54 -12.5169 2.00000 55 -11.9968 2.00000 56 -11.9845 2.00000 57 -11.6414 2.00000 58 -11.5445 2.00000 59 -11.5334 2.00000 60 -11.3157 2.00000 61 -11.1956 2.00000 62 -11.1721 2.00000 63 -11.0897 2.00000 64 -10.9944 2.00000 65 -10.9348 2.00000 66 -10.9205 2.00000 67 -10.7960 2.00000 68 -10.6561 2.00000 69 -10.5247 2.00000 70 -10.5014 2.00000 71 -10.2936 2.00000 72 -10.2766 2.00000 73 -10.1481 2.00000 74 -10.1089 2.00000 75 -10.0900 2.00000 76 -10.0736 2.00000 77 -10.0564 2.00000 78 -9.9842 2.00000 79 -9.7647 2.00000 80 -9.7558 2.00000 81 -9.7001 2.00000 82 -9.6405 2.00000 83 -9.5525 2.00000 84 -9.4814 2.00000 85 -9.1761 2.00000 86 -8.9742 2.00000 87 -8.8502 2.00000 88 -8.7268 2.00000 89 -8.6143 2.00000 90 -8.5680 2.00000 91 -8.3962 2.00000 92 -8.3678 2.00000 93 -8.3432 2.00000 94 -8.3379 2.00000 95 -8.2688 2.00000 96 -8.2531 2.00000 97 -8.2134 2.00000 98 -8.1303 2.00000 99 -8.0849 2.00000 100 -8.0574 2.00000 101 -8.0397 2.00000 102 -8.0161 2.00000 103 -8.0107 2.00000 104 -7.9890 2.00000 105 -7.8889 2.00000 106 -7.8358 2.00000 107 -7.8001 2.00000 108 -7.7109 2.00000 109 -7.6749 2.00000 110 -7.6705 2.00000 111 -7.5932 2.00000 112 -7.5891 2.00000 113 -7.5494 2.00000 114 -7.5400 2.00000 115 -7.3022 2.00000 116 -7.2074 2.00000 117 -6.9622 2.00000 118 -6.9607 2.00000 119 -6.8670 2.00000 120 -6.7972 2.00000 121 -6.7738 2.00000 122 -6.7530 2.00000 123 -6.5610 2.00000 124 -6.5425 2.00000 125 -6.4422 2.00000 126 -6.4117 2.00000 127 -6.3622 2.00000 128 -6.2808 2.00000 129 -6.2586 2.00000 130 -6.2348 2.00000 131 -6.1465 2.00000 132 -6.1244 2.00000 133 -5.5322 2.00000 134 -5.4876 2.00000 135 -5.3399 2.00000 136 -5.2776 2.00000 137 -5.0918 2.00000 138 -5.0501 2.00000 139 -4.9360 2.00000 140 -4.8686 2.00000 141 -4.6521 2.00000 142 -4.6365 2.00000 143 -4.5219 2.00000 144 -4.4713 2.00000 145 -4.4484 2.00000 146 -4.4241 2.00000 147 -4.1575 2.00000 148 -4.1567 2.00000 149 -4.0553 2.00000 150 -4.0144 2.00000 151 -3.9644 2.00000 152 -3.9601 2.00000 153 -3.6144 2.00000 154 -3.5645 2.00000 155 -2.6440 2.00000 156 -2.6253 2.00000 157 -2.5022 2.00000 158 -2.4463 2.00000 159 -2.2520 2.00000 160 -2.2481 2.00000 161 -0.9988 0.00000 162 -0.2391 0.00000 163 0.4687 0.00000 164 0.6605 0.00000 165 0.8451 0.00000 166 1.3800 0.00000 167 1.5192 0.00000 168 1.7339 0.00000 169 1.9137 0.00000 170 2.0812 0.00000 171 2.2137 0.00000 172 2.3859 0.00000 173 2.4810 0.00000 174 2.5745 0.00000 175 2.6057 0.00000 176 2.6939 0.00000 177 2.8687 0.00000 178 2.9822 0.00000 179 3.0219 0.00000 180 3.0992 0.00000 181 3.1267 0.00000 182 3.1834 0.00000 183 3.3598 0.00000 184 3.3705 0.00000 185 3.4581 0.00000 186 3.5014 0.00000 187 3.5605 0.00000 188 3.5690 0.00000 189 3.7729 0.00000 190 3.9437 0.00000 191 3.9699 0.00000 192 4.0646 0.00000 193 4.2507 0.00000 194 4.2805 0.00000 195 4.3270 0.00000 196 4.4102 0.00000 197 4.4413 0.00000 198 4.4572 0.00000 199 4.6472 0.00000 200 4.6589 0.00000 201 4.7384 0.00000 202 4.8085 0.00000 203 4.8833 0.00000 204 4.9982 0.00000 205 5.0290 0.00000 206 5.1284 0.00000 207 5.1510 0.00000 208 5.2213 0.00000 209 5.2819 0.00000 210 5.3131 0.00000 211 5.3546 0.00000 212 5.3853 0.00000 213 5.5327 0.00000 214 5.5708 0.00000 215 5.6718 0.00000 216 5.6743 0.00000 217 5.7545 0.00000 218 5.8007 0.00000 219 5.8010 0.00000 220 5.8386 0.00000 221 5.8479 0.00000 222 5.8818 0.00000 223 5.9571 0.00000 224 6.0327 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5850 2.00000 2 -28.5850 2.00000 3 -26.1650 2.00000 4 -26.1650 2.00000 5 -25.6665 2.00000 6 -25.6665 2.00000 7 -25.5528 2.00000 8 -25.5528 2.00000 9 -25.2513 2.00000 10 -25.2513 2.00000 11 -25.1109 2.00000 12 -25.1109 2.00000 13 -24.7553 2.00000 14 -24.7553 2.00000 15 -24.6655 2.00000 16 -24.6655 2.00000 17 -24.4146 2.00000 18 -24.4146 2.00000 19 -24.3747 2.00000 20 -24.3747 2.00000 21 -24.1724 2.00000 22 -24.1724 2.00000 23 -23.3302 2.00000 24 -23.3302 2.00000 25 -23.2366 2.00000 26 -23.2366 2.00000 27 -22.1411 2.00000 28 -22.1411 2.00000 29 -21.8669 2.00000 30 -21.8669 2.00000 31 -21.7264 2.00000 32 -21.7264 2.00000 33 -21.3886 2.00000 34 -21.3886 2.00000 35 -20.6656 2.00000 36 -20.6656 2.00000 37 -20.5077 2.00000 38 -20.5077 2.00000 39 -20.3505 2.00000 40 -20.3505 2.00000 41 -14.7536 2.00000 42 -14.7536 2.00000 43 -13.9670 2.00000 44 -13.9670 2.00000 45 -13.6535 2.00000 46 -13.6535 2.00000 47 -13.4950 2.00000 48 -13.4950 2.00000 49 -12.9090 2.00000 50 -12.9090 2.00000 51 -12.8028 2.00000 52 -12.8028 2.00000 53 -12.6652 2.00000 54 -12.6652 2.00000 55 -11.9376 2.00000 56 -11.9376 2.00000 57 -11.7098 2.00000 58 -11.7098 2.00000 59 -11.5271 2.00000 60 -11.5271 2.00000 61 -11.1900 2.00000 62 -11.1900 2.00000 63 -11.0538 2.00000 64 -11.0538 2.00000 65 -10.9023 2.00000 66 -10.9023 2.00000 67 -10.7749 2.00000 68 -10.7749 2.00000 69 -10.5327 2.00000 70 -10.5327 2.00000 71 -10.3485 2.00000 72 -10.3485 2.00000 73 -10.1367 2.00000 74 -10.1367 2.00000 75 -10.0914 2.00000 76 -10.0914 2.00000 77 -9.8502 2.00000 78 -9.8502 2.00000 79 -9.8091 2.00000 80 -9.8091 2.00000 81 -9.7200 2.00000 82 -9.7200 2.00000 83 -9.5551 2.00000 84 -9.5551 2.00000 85 -9.0560 2.00000 86 -9.0560 2.00000 87 -8.7211 2.00000 88 -8.7211 2.00000 89 -8.5498 2.00000 90 -8.5498 2.00000 91 -8.4679 2.00000 92 -8.4679 2.00000 93 -8.3119 2.00000 94 -8.3119 2.00000 95 -8.2944 2.00000 96 -8.2944 2.00000 97 -8.1627 2.00000 98 -8.1627 2.00000 99 -8.0355 2.00000 100 -8.0355 2.00000 101 -8.0157 2.00000 102 -8.0157 2.00000 103 -7.8831 2.00000 104 -7.8831 2.00000 105 -7.8375 2.00000 106 -7.8375 2.00000 107 -7.7810 2.00000 108 -7.7810 2.00000 109 -7.7520 2.00000 110 -7.7520 2.00000 111 -7.5595 2.00000 112 -7.5595 2.00000 113 -7.5331 2.00000 114 -7.5331 2.00000 115 -7.2578 2.00000 116 -7.2578 2.00000 117 -6.9606 2.00000 118 -6.9606 2.00000 119 -6.9085 2.00000 120 -6.9085 2.00000 121 -6.7471 2.00000 122 -6.7471 2.00000 123 -6.5312 2.00000 124 -6.5312 2.00000 125 -6.3918 2.00000 126 -6.3918 2.00000 127 -6.3111 2.00000 128 -6.3111 2.00000 129 -6.2582 2.00000 130 -6.2582 2.00000 131 -6.0685 2.00000 132 -6.0685 2.00000 133 -5.4554 2.00000 134 -5.4554 2.00000 135 -5.3098 2.00000 136 -5.3098 2.00000 137 -5.1097 2.00000 138 -5.1097 2.00000 139 -4.8911 2.00000 140 -4.8911 2.00000 141 -4.6183 2.00000 142 -4.6183 2.00000 143 -4.4938 2.00000 144 -4.4938 2.00000 145 -4.4421 2.00000 146 -4.4421 2.00000 147 -4.1456 2.00000 148 -4.1456 2.00000 149 -4.0331 2.00000 150 -4.0331 2.00000 151 -3.9784 2.00000 152 -3.9784 2.00000 153 -3.5949 2.00000 154 -3.5949 2.00000 155 -2.6395 2.00000 156 -2.6395 2.00000 157 -2.4759 2.00000 158 -2.4759 2.00000 159 -2.2488 2.00000 160 -2.2488 2.00000 161 -0.9182 0.00000 162 -0.9182 0.00000 163 0.5270 0.00000 164 0.5270 0.00000 165 1.3839 0.00000 166 1.3839 0.00000 167 1.6596 0.00000 168 1.6596 0.00000 169 2.0281 0.00000 170 2.0281 0.00000 171 2.2842 0.00000 172 2.2842 0.00000 173 2.5947 0.00000 174 2.5947 0.00000 175 2.6774 0.00000 176 2.6774 0.00000 177 2.8731 0.00000 178 2.8731 0.00000 179 2.9830 0.00000 180 2.9830 0.00000 181 3.1182 0.00000 182 3.1182 0.00000 183 3.2573 0.00000 184 3.2573 0.00000 185 3.4634 0.00000 186 3.4634 0.00000 187 3.5955 0.00000 188 3.5955 0.00000 189 3.7838 0.00000 190 3.7838 0.00000 191 3.9153 0.00000 192 3.9153 0.00000 193 4.3022 0.00000 194 4.3022 0.00000 195 4.3906 0.00000 196 4.3906 0.00000 197 4.4466 0.00000 198 4.4466 0.00000 199 4.6118 0.00000 200 4.6118 0.00000 201 4.8398 0.00000 202 4.8398 0.00000 203 4.9063 0.00000 204 4.9063 0.00000 205 5.0063 0.00000 206 5.0063 0.00000 207 5.2213 0.00000 208 5.2213 0.00000 209 5.3430 0.00000 210 5.3430 0.00000 211 5.4386 0.00000 212 5.4386 0.00000 213 5.5000 0.00000 214 5.5000 0.00000 215 5.6164 0.00000 216 5.6164 0.00000 217 5.7703 0.00000 218 5.7703 0.00000 219 5.9168 0.00000 220 5.9168 0.00000 221 5.9828 0.00000 222 5.9828 0.00000 223 6.0637 0.00000 224 6.0637 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5831 2.00000 2 -28.5827 2.00000 3 -26.1647 2.00000 4 -26.1629 2.00000 5 -25.6654 2.00000 6 -25.6473 2.00000 7 -25.5794 2.00000 8 -25.5629 2.00000 9 -25.2446 2.00000 10 -25.2292 2.00000 11 -25.1531 2.00000 12 -25.1077 2.00000 13 -24.7561 2.00000 14 -24.7529 2.00000 15 -24.7209 2.00000 16 -24.7067 2.00000 17 -24.4919 2.00000 18 -24.4720 2.00000 19 -24.2643 2.00000 20 -24.2562 2.00000 21 -24.1512 2.00000 22 -24.1511 2.00000 23 -23.3353 2.00000 24 -23.3268 2.00000 25 -23.2386 2.00000 26 -23.2341 2.00000 27 -22.1364 2.00000 28 -22.1361 2.00000 29 -21.9308 2.00000 30 -21.9102 2.00000 31 -21.7040 2.00000 32 -21.6591 2.00000 33 -21.3997 2.00000 34 -21.3504 2.00000 35 -20.7001 2.00000 36 -20.6261 2.00000 37 -20.5294 2.00000 38 -20.5199 2.00000 39 -20.3744 2.00000 40 -20.3184 2.00000 41 -14.7955 2.00000 42 -14.7898 2.00000 43 -13.9722 2.00000 44 -13.9683 2.00000 45 -13.7596 2.00000 46 -13.7487 2.00000 47 -13.4296 2.00000 48 -13.4144 2.00000 49 -13.1066 2.00000 50 -13.0711 2.00000 51 -12.8128 2.00000 52 -12.8067 2.00000 53 -12.5698 2.00000 54 -12.5353 2.00000 55 -11.9046 2.00000 56 -11.8092 2.00000 57 -11.7129 2.00000 58 -11.7031 2.00000 59 -11.4941 2.00000 60 -11.3173 2.00000 61 -11.2342 2.00000 62 -11.1284 2.00000 63 -11.0554 2.00000 64 -11.0452 2.00000 65 -10.9437 2.00000 66 -10.8870 2.00000 67 -10.8244 2.00000 68 -10.6859 2.00000 69 -10.5809 2.00000 70 -10.3877 2.00000 71 -10.3181 2.00000 72 -10.1990 2.00000 73 -10.1420 2.00000 74 -10.1365 2.00000 75 -10.0848 2.00000 76 -10.0690 2.00000 77 -10.0224 2.00000 78 -9.9927 2.00000 79 -9.7524 2.00000 80 -9.7443 2.00000 81 -9.7271 2.00000 82 -9.6683 2.00000 83 -9.5640 2.00000 84 -9.5059 2.00000 85 -9.1270 2.00000 86 -9.1135 2.00000 87 -8.7711 2.00000 88 -8.7653 2.00000 89 -8.6548 2.00000 90 -8.5901 2.00000 91 -8.3769 2.00000 92 -8.3747 2.00000 93 -8.3262 2.00000 94 -8.2932 2.00000 95 -8.2859 2.00000 96 -8.2647 2.00000 97 -8.2088 2.00000 98 -8.1667 2.00000 99 -8.1196 2.00000 100 -8.1080 2.00000 101 -8.0226 2.00000 102 -8.0030 2.00000 103 -7.9025 2.00000 104 -7.8913 2.00000 105 -7.8535 2.00000 106 -7.8100 2.00000 107 -7.8065 2.00000 108 -7.7005 2.00000 109 -7.6973 2.00000 110 -7.6476 2.00000 111 -7.6319 2.00000 112 -7.5928 2.00000 113 -7.5571 2.00000 114 -7.5107 2.00000 115 -7.3474 2.00000 116 -7.1865 2.00000 117 -7.0728 2.00000 118 -6.9666 2.00000 119 -6.8784 2.00000 120 -6.7929 2.00000 121 -6.7698 2.00000 122 -6.7407 2.00000 123 -6.5729 2.00000 124 -6.4850 2.00000 125 -6.4590 2.00000 126 -6.3975 2.00000 127 -6.3860 2.00000 128 -6.3086 2.00000 129 -6.2476 2.00000 130 -6.2377 2.00000 131 -6.1352 2.00000 132 -6.1261 2.00000 133 -5.5528 2.00000 134 -5.4565 2.00000 135 -5.3310 2.00000 136 -5.2663 2.00000 137 -5.0765 2.00000 138 -5.0699 2.00000 139 -4.9468 2.00000 140 -4.8803 2.00000 141 -4.6407 2.00000 142 -4.6185 2.00000 143 -4.5383 2.00000 144 -4.5017 2.00000 145 -4.4530 2.00000 146 -4.4080 2.00000 147 -4.1437 2.00000 148 -4.1397 2.00000 149 -4.0689 2.00000 150 -4.0254 2.00000 151 -3.9740 2.00000 152 -3.9532 2.00000 153 -3.6139 2.00000 154 -3.5580 2.00000 155 -2.6424 2.00000 156 -2.6304 2.00000 157 -2.5233 2.00000 158 -2.4221 2.00000 159 -2.2671 2.00000 160 -2.2300 2.00000 161 -0.6353 0.00000 162 -0.6297 0.00000 163 0.3604 0.00000 164 0.4708 0.00000 165 1.0947 0.00000 166 1.1432 0.00000 167 1.6659 0.00000 168 1.8249 0.00000 169 2.0724 0.00000 170 2.1236 0.00000 171 2.2576 0.00000 172 2.4083 0.00000 173 2.4964 0.00000 174 2.5367 0.00000 175 2.7660 0.00000 176 2.7699 0.00000 177 2.8572 0.00000 178 2.9429 0.00000 179 3.0645 0.00000 180 3.1313 0.00000 181 3.1344 0.00000 182 3.1885 0.00000 183 3.3176 0.00000 184 3.3872 0.00000 185 3.4163 0.00000 186 3.5379 0.00000 187 3.5455 0.00000 188 3.6187 0.00000 189 3.6640 0.00000 190 3.7438 0.00000 191 3.9721 0.00000 192 4.0153 0.00000 193 4.1703 0.00000 194 4.1838 0.00000 195 4.2968 0.00000 196 4.4145 0.00000 197 4.5494 0.00000 198 4.5545 0.00000 199 4.6620 0.00000 200 4.6849 0.00000 201 4.8014 0.00000 202 4.8064 0.00000 203 4.8660 0.00000 204 4.9046 0.00000 205 4.9293 0.00000 206 5.0141 0.00000 207 5.1354 0.00000 208 5.1432 0.00000 209 5.1816 0.00000 210 5.3531 0.00000 211 5.4380 0.00000 212 5.4606 0.00000 213 5.5354 0.00000 214 5.5430 0.00000 215 5.5748 0.00000 216 5.6028 0.00000 217 5.6304 0.00000 218 5.7269 0.00000 219 5.7699 0.00000 220 5.8043 0.00000 221 5.8442 0.00000 222 5.8778 0.00000 223 5.9108 0.00000 224 5.9489 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.002 0.010 -0.009 -0.005 0.021 -0.018 -0.001 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.342 -0.001 -0.005 10.342 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.342 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.007 -0.001 0.001 0.007 -0.002 0.001 0.001 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.003 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.885 -0.041 0.007 -0.035 0.022 -0.001 0.004 -0.004 0.005 0.014 -0.010 -0.019 0.016 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.007 -0.001 0.095 0.007 0.003 -0.010 -0.001 -0.000 -0.001 -0.003 -0.002 -0.004 -0.013 -0.035 0.001 0.007 0.096 -0.011 -0.001 -0.010 0.001 -0.005 0.000 0.002 0.013 -0.005 0.022 -0.001 0.003 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.001 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.003 0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.019 0.001 -0.004 0.013 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.011 0.016 -0.001 -0.013 -0.005 0.006 0.001 0.001 -0.001 0.006 0.012 0.008 -0.011 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288522 Edisp (eV): -5.39101 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80680.33191 81190.23257-87721.78854 -352.36010 332.04879 367.40492 Hartree 85457.18274 85828.96576-79907.72291 -205.44666 151.12113 225.05808 E(xc) -1470.73980 -1469.94784 -1473.25824 -0.67839 0.95693 1.03487 Local ************************163265.59691 535.80996 -441.99912 -565.09300 n-local -842.59125 -833.32705 -857.20208 -2.32603 -0.52736 0.63368 augment 207.47656 208.12566 219.75638 1.38207 -2.70299 -1.64855 Kinetic 6077.48570 6071.27027 6264.05534 22.82948 -38.48983 -27.70931 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85228 -6.74809 -6.00684 0.15236 -0.07019 -0.04238 ------------------------------------------------------------------------------------- Total 2.49583 -0.05885 -3.83134 -0.63730 0.33737 -0.36170 in kB 2.15441 -0.05080 -3.30722 -0.55012 0.29122 -0.31222 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.476E+01 -.649E+00 0.148E+03 -.384E+01 0.898E+00 -.149E+03 -.811E+00 -.259E+00 0.120E+01 0.211E-04 0.187E-04 0.122E-03 0.476E+01 -.649E+00 0.148E+03 -.384E+01 0.898E+00 -.149E+03 -.811E+00 -.259E+00 0.120E+01 0.211E-04 0.187E-04 0.122E-03 -.379E+01 0.116E+01 -.286E+03 0.361E+01 -.177E+01 0.285E+03 0.187E+00 0.565E+00 0.105E+01 0.368E-04 -.116E-04 -.205E-03 -.379E+01 0.116E+01 -.286E+03 0.361E+01 -.177E+01 0.285E+03 0.187E+00 0.565E+00 0.105E+01 0.368E-04 -.116E-04 -.205E-03 -.358E+01 -.309E+01 -.295E+03 0.289E+01 0.480E+01 0.289E+03 0.673E+00 -.185E+01 0.579E+01 -.593E-04 -.583E-05 -.185E-03 -.158E+00 0.476E+01 0.998E+03 -.803E+00 -.735E+01 -.100E+04 0.108E+01 0.282E+01 0.499E+01 -.969E-04 0.389E-03 -.390E-03 -.358E+01 -.309E+01 -.295E+03 0.289E+01 0.480E+01 0.289E+03 0.673E+00 -.185E+01 0.579E+01 -.593E-04 -.583E-05 -.185E-03 -.158E+00 0.476E+01 0.998E+03 -.803E+00 -.735E+01 -.100E+04 0.108E+01 0.282E+01 0.499E+01 -.969E-04 0.389E-03 -.390E-03 -.189E+03 0.116E+03 -.207E+03 0.224E+03 -.139E+03 0.199E+03 -.358E+02 0.223E+02 0.842E+01 0.210E-04 -.619E-04 -.186E-03 0.206E+03 -.130E+03 0.119E+04 -.239E+03 0.154E+03 -.121E+04 0.332E+02 -.240E+02 0.238E+02 -.289E-03 0.289E-03 -.621E-03 -.189E+03 0.116E+03 -.207E+03 0.224E+03 -.139E+03 0.199E+03 -.358E+02 0.223E+02 0.842E+01 0.210E-04 -.619E-04 -.186E-03 0.206E+03 -.130E+03 0.119E+04 -.239E+03 0.154E+03 -.121E+04 0.332E+02 -.240E+02 0.238E+02 -.289E-03 0.289E-03 -.621E-03 -.216E+00 -.836E+02 -.876E+03 0.528E+00 0.939E+02 0.907E+03 -.331E+00 -.103E+02 -.308E+02 -.677E-04 0.158E-04 -.380E-03 -.269E+02 0.241E+03 0.124E+04 0.323E+02 -.284E+03 -.127E+04 -.540E+01 0.433E+02 0.297E+02 0.213E-04 0.510E-05 -.496E-03 -.216E+00 -.836E+02 -.876E+03 0.528E+00 0.939E+02 0.907E+03 -.331E+00 -.103E+02 -.308E+02 -.677E-04 0.158E-04 -.380E-03 -.269E+02 0.241E+03 0.124E+04 0.323E+02 -.284E+03 -.127E+04 -.540E+01 0.433E+02 0.297E+02 0.213E-04 0.510E-05 -.496E-03 -.108E+02 -.209E+03 0.167E+02 0.128E+02 0.251E+03 -.463E+02 -.197E+01 -.417E+02 0.297E+02 -.949E-04 0.649E-05 -.113E-03 0.698E+02 0.933E+02 0.463E+03 -.771E+02 -.106E+03 -.432E+03 0.730E+01 0.131E+02 -.308E+02 0.554E-04 0.770E-04 0.310E-03 -.108E+02 -.209E+03 0.167E+02 0.128E+02 0.251E+03 -.463E+02 -.197E+01 -.417E+02 0.297E+02 -.949E-04 0.649E-05 -.113E-03 0.698E+02 0.933E+02 0.463E+03 -.771E+02 -.106E+03 -.432E+03 0.730E+01 0.131E+02 -.308E+02 0.554E-04 0.770E-04 0.310E-03 0.174E+03 0.137E+03 -.204E+03 -.208E+03 -.163E+03 0.192E+03 0.343E+02 0.256E+02 0.113E+02 -.470E-05 0.599E-04 -.162E-03 -.231E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.742E+01 0.170E-03 0.114E-03 -.178E-03 0.174E+03 0.137E+03 -.204E+03 -.208E+03 -.163E+03 0.192E+03 0.343E+02 0.256E+02 0.113E+02 -.470E-05 0.599E-04 -.162E-03 -.231E+03 -.109E+03 0.104E+04 0.265E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.742E+01 0.170E-03 0.114E-03 -.178E-03 -.522E+01 -.170E+02 0.194E+03 -.956E+01 0.921E+01 -.229E+03 0.148E+02 0.781E+01 0.348E+02 -.749E-04 -.543E-05 0.251E-03 0.250E+02 0.171E+02 0.621E+03 -.179E+02 -.261E+02 -.591E+03 -.712E+01 0.909E+01 -.298E+02 -.488E-04 0.555E-04 0.270E-03 -.522E+01 -.170E+02 0.194E+03 -.956E+01 0.921E+01 -.229E+03 0.148E+02 0.781E+01 0.348E+02 -.749E-04 -.543E-05 0.251E-03 0.250E+02 0.171E+02 0.621E+03 -.179E+02 -.261E+02 -.591E+03 -.712E+01 0.909E+01 -.298E+02 -.488E-04 0.555E-04 0.270E-03 -.306E+02 0.491E+02 0.105E+03 0.625E+02 -.668E+02 -.843E+02 -.318E+02 0.178E+02 -.212E+02 0.968E-04 0.154E-03 0.263E-03 0.494E+02 -.528E+02 0.769E+03 -.750E+02 0.619E+02 -.761E+03 0.254E+02 -.914E+01 -.810E+01 -.136E-03 -.377E-04 0.154E-03 -.306E+02 0.491E+02 0.105E+03 0.625E+02 -.668E+02 -.843E+02 -.318E+02 0.178E+02 -.212E+02 0.968E-04 0.154E-03 0.263E-03 0.494E+02 -.528E+02 0.769E+03 -.750E+02 0.619E+02 -.761E+03 0.254E+02 -.914E+01 -.810E+01 -.136E-03 -.377E-04 0.154E-03 0.526E+02 -.289E+02 0.178E+03 -.748E+02 0.397E+02 -.150E+03 0.221E+02 -.111E+02 -.284E+02 0.251E-04 0.477E-04 0.395E-03 -.499E+02 -.144E+02 0.505E+03 0.357E+02 0.232E+01 -.478E+03 0.142E+02 0.122E+02 -.270E+02 -.930E-04 -.276E-04 0.381E-03 0.526E+02 -.289E+02 0.178E+03 -.748E+02 0.397E+02 -.150E+03 0.221E+02 -.111E+02 -.284E+02 0.251E-04 0.477E-04 0.395E-03 -.499E+02 -.144E+02 0.505E+03 0.357E+02 0.232E+01 -.478E+03 0.142E+02 0.122E+02 -.270E+02 -.930E-04 -.276E-04 0.381E-03 -.373E+01 -.223E+01 -.792E+03 -.131E+02 0.517E+01 0.821E+03 0.168E+02 -.295E+01 -.284E+02 0.966E-06 -.580E-04 -.354E-03 0.432E+02 -.516E+01 -.110E+04 -.624E+02 0.209E+02 0.113E+04 0.192E+02 -.157E+02 -.300E+02 -.448E-04 0.178E-03 -.768E-03 -.373E+01 -.223E+01 -.792E+03 -.131E+02 0.517E+01 0.821E+03 0.168E+02 -.295E+01 -.284E+02 0.966E-06 -.580E-04 -.354E-03 0.432E+02 -.516E+01 -.110E+04 -.624E+02 0.209E+02 0.113E+04 0.192E+02 -.157E+02 -.300E+02 -.448E-04 0.178E-03 -.768E-03 0.732E+00 -.212E+01 -.758E+03 0.159E+02 0.590E+01 0.785E+03 -.166E+02 -.372E+01 -.268E+02 0.874E-04 0.286E-04 -.350E-03 -.350E+02 0.122E+02 -.109E+04 0.564E+02 0.619E+01 0.112E+04 -.215E+02 -.185E+02 -.260E+02 0.241E-03 -.105E-03 -.949E-03 0.732E+00 -.212E+01 -.758E+03 0.159E+02 0.590E+01 0.785E+03 -.166E+02 -.372E+01 -.268E+02 0.874E-04 0.286E-04 -.350E-03 -.350E+02 0.122E+02 -.109E+04 0.564E+02 0.619E+01 0.112E+04 -.215E+02 -.185E+02 -.260E+02 0.241E-03 -.105E-03 -.949E-03 -.524E+02 -.828E+01 -.113E+04 0.899E+02 -.103E+01 0.111E+04 -.376E+02 0.926E+01 0.169E+02 0.278E-03 -.285E-03 -.114E-02 0.632E+01 -.828E+01 -.408E+03 -.513E+01 0.225E+02 0.434E+03 -.121E+01 -.143E+02 -.259E+02 0.437E-04 -.530E-05 -.146E-03 -.524E+02 -.828E+01 -.113E+04 0.899E+02 -.103E+01 0.111E+04 -.376E+02 0.926E+01 0.169E+02 0.278E-03 -.285E-03 -.114E-02 0.632E+01 -.828E+01 -.408E+03 -.513E+01 0.225E+02 0.434E+03 -.121E+01 -.143E+02 -.259E+02 0.437E-04 -.530E-05 -.146E-03 0.885E+01 -.560E+02 -.231E+02 -.107E+02 0.627E+02 0.279E+02 0.179E+01 -.660E+01 -.485E+01 -.109E-04 0.123E-04 0.224E-04 0.875E+00 0.122E+02 0.172E+03 0.952E+00 -.151E+02 -.176E+03 -.187E+01 0.293E+01 0.397E+01 0.419E-04 -.661E-04 -.112E-03 0.885E+01 -.560E+02 -.231E+02 -.107E+02 0.627E+02 0.279E+02 0.179E+01 -.660E+01 -.485E+01 -.109E-04 0.123E-04 0.224E-04 0.875E+00 0.122E+02 0.172E+03 0.952E+00 -.151E+02 -.176E+03 -.187E+01 0.293E+01 0.397E+01 0.419E-04 -.661E-04 -.112E-03 -.488E+02 0.267E+02 -.612E+01 0.549E+02 -.309E+02 0.959E+01 -.613E+01 0.423E+01 -.345E+01 0.361E-05 -.191E-04 0.308E-04 0.397E+02 -.232E+02 0.159E+03 -.448E+02 0.279E+02 -.163E+03 0.511E+01 -.468E+01 0.381E+01 -.378E-04 0.312E-04 -.198E-04 -.488E+02 0.267E+02 -.612E+01 0.549E+02 -.309E+02 0.959E+01 -.613E+01 0.423E+01 -.345E+01 0.361E-05 -.191E-04 0.308E-04 0.397E+02 -.232E+02 0.159E+03 -.448E+02 0.279E+02 -.163E+03 0.511E+01 -.468E+01 0.381E+01 -.378E-04 0.312E-04 -.198E-04 0.567E+02 0.402E+02 0.772E+02 -.625E+02 -.440E+02 -.818E+02 0.579E+01 0.373E+01 0.457E+01 0.876E-05 0.125E-04 0.744E-04 -.363E+02 -.235E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.393E+01 -.743E+00 -.140E-04 -.329E-05 0.314E-04 0.567E+02 0.402E+02 0.772E+02 -.625E+02 -.440E+02 -.818E+02 0.579E+01 0.373E+01 0.457E+01 0.876E-05 0.125E-04 0.744E-04 -.363E+02 -.235E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.632E+01 -.393E+01 -.743E+00 -.140E-04 -.329E-05 0.314E-04 0.217E+02 -.614E+02 0.120E+02 -.241E+02 0.690E+02 -.114E+02 0.237E+01 -.768E+01 -.569E+00 0.134E-04 0.133E-04 0.211E-04 -.117E+02 0.263E+02 0.191E+03 0.127E+02 -.321E+02 -.195E+03 -.897E+00 0.584E+01 0.442E+01 0.172E-05 -.331E-04 -.309E-04 0.217E+02 -.614E+02 0.120E+02 -.241E+02 0.690E+02 -.114E+02 0.237E+01 -.768E+01 -.569E+00 0.134E-04 0.133E-04 0.211E-04 -.117E+02 0.263E+02 0.191E+03 0.127E+02 -.321E+02 -.195E+03 -.897E+00 0.584E+01 0.442E+01 0.172E-05 -.331E-04 -.309E-04 -.707E+02 -.128E+02 0.680E+02 0.781E+02 0.134E+02 -.704E+02 -.753E+01 -.563E+00 0.247E+01 -.520E-04 -.916E-05 0.846E-04 0.143E+00 -.356E+01 0.158E+03 -.317E+01 0.411E+01 -.162E+03 0.315E+01 -.521E+00 0.445E+01 0.381E-04 -.255E-05 0.710E-04 -.707E+02 -.128E+02 0.680E+02 0.781E+02 0.134E+02 -.704E+02 -.753E+01 -.563E+00 0.247E+01 -.520E-04 -.916E-05 0.846E-04 0.143E+00 -.356E+01 0.158E+03 -.317E+01 0.411E+01 -.162E+03 0.315E+01 -.521E+00 0.445E+01 0.381E-04 -.255E-05 0.710E-04 0.262E+02 0.242E+02 0.779E+02 -.281E+02 -.276E+02 -.811E+02 0.191E+01 0.352E+01 0.334E+01 0.435E-04 0.876E-04 0.150E-03 -.599E+02 -.321E+02 0.114E+03 0.666E+02 0.357E+02 -.116E+03 -.687E+01 -.359E+01 0.174E+01 -.644E-04 -.388E-04 0.613E-04 0.262E+02 0.242E+02 0.779E+02 -.281E+02 -.276E+02 -.811E+02 0.191E+01 0.352E+01 0.334E+01 0.435E-04 0.876E-04 0.150E-03 -.599E+02 -.321E+02 0.114E+03 0.666E+02 0.357E+02 -.116E+03 -.687E+01 -.359E+01 0.174E+01 -.644E-04 -.388E-04 0.613E-04 0.194E+01 -.184E+02 -.478E+02 -.304E+01 0.225E+02 0.424E+02 0.113E+01 -.409E+01 0.544E+01 0.971E-05 -.297E-04 -.101E-04 0.207E+02 0.599E+02 -.142E+03 -.214E+02 -.668E+02 0.139E+03 0.620E+00 0.697E+01 0.292E+01 0.284E-05 0.637E-04 -.106E-03 0.194E+01 -.184E+02 -.478E+02 -.304E+01 0.225E+02 0.424E+02 0.113E+01 -.409E+01 0.544E+01 0.971E-05 -.297E-04 -.101E-04 0.207E+02 0.599E+02 -.142E+03 -.214E+02 -.668E+02 0.139E+03 0.620E+00 0.697E+01 0.292E+01 0.284E-05 0.637E-04 -.106E-03 -.485E+02 0.160E+02 -.106E+03 0.546E+02 -.202E+02 0.104E+03 -.609E+01 0.416E+01 0.162E+01 -.480E-04 0.215E-04 -.528E-04 -.465E+02 -.202E+02 -.148E+03 0.525E+02 0.225E+02 0.145E+03 -.610E+01 -.239E+01 0.316E+01 -.428E-04 -.326E-06 -.111E-03 -.485E+02 0.160E+02 -.106E+03 0.546E+02 -.202E+02 0.104E+03 -.609E+01 0.416E+01 0.162E+01 -.480E-04 0.215E-04 -.528E-04 -.465E+02 -.202E+02 -.148E+03 0.525E+02 0.225E+02 0.145E+03 -.610E+01 -.239E+01 0.316E+01 -.428E-04 -.326E-06 -.111E-03 0.470E+02 0.157E+02 -.104E+03 -.530E+02 -.198E+02 0.103E+03 0.601E+01 0.414E+01 0.140E+01 -.511E-04 -.369E-04 -.789E-04 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.223E+01 0.328E+01 0.537E-04 -.349E-04 -.123E-03 0.470E+02 0.157E+02 -.104E+03 -.530E+02 -.198E+02 0.103E+03 0.601E+01 0.414E+01 0.140E+01 -.511E-04 -.369E-04 -.789E-04 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.223E+01 0.328E+01 0.537E-04 -.349E-04 -.123E-03 -.356E+01 -.130E+02 -.411E+02 0.470E+01 0.166E+02 0.359E+02 -.121E+01 -.365E+01 0.535E+01 0.193E-04 0.476E-04 -.902E-04 -.132E+02 0.676E+02 -.160E+03 0.134E+02 -.751E+02 0.158E+03 -.146E+00 0.751E+01 0.179E+01 -.196E-05 0.470E-04 -.145E-03 -.356E+01 -.130E+02 -.411E+02 0.470E+01 0.166E+02 0.359E+02 -.121E+01 -.365E+01 0.535E+01 0.193E-04 0.476E-04 -.902E-04 -.132E+02 0.676E+02 -.160E+03 0.134E+02 -.751E+02 0.158E+03 -.146E+00 0.751E+01 0.179E+01 -.196E-05 0.470E-04 -.145E-03 0.348E+02 -.709E+02 -.187E+03 -.385E+02 0.781E+02 0.186E+03 0.379E+01 -.729E+01 0.653E+00 0.387E-04 -.462E-04 -.243E-03 0.396E+02 0.107E+02 -.175E+01 -.462E+02 -.122E+02 -.254E+01 0.661E+01 0.151E+01 0.429E+01 0.352E-05 -.750E-05 -.283E-04 0.348E+02 -.709E+02 -.187E+03 -.385E+02 0.781E+02 0.186E+03 0.379E+01 -.729E+01 0.653E+00 0.387E-04 -.462E-04 -.243E-03 0.396E+02 0.107E+02 -.175E+01 -.462E+02 -.122E+02 -.254E+01 0.661E+01 0.151E+01 0.429E+01 0.352E-05 -.750E-05 -.283E-04 0.392E+02 0.422E+02 -.244E+03 -.430E+02 -.466E+02 0.250E+03 0.392E+01 0.460E+01 -.560E+01 0.554E-04 0.347E-04 -.357E-03 -.327E+02 0.199E+02 -.843E+01 0.390E+02 -.225E+02 0.453E+01 -.629E+01 0.257E+01 0.388E+01 0.106E-04 0.482E-05 -.370E-04 0.392E+02 0.422E+02 -.244E+03 -.430E+02 -.466E+02 0.250E+03 0.392E+01 0.460E+01 -.560E+01 0.554E-04 0.347E-04 -.357E-03 -.327E+02 0.199E+02 -.843E+01 0.390E+02 -.225E+02 0.453E+01 -.629E+01 0.257E+01 0.388E+01 0.106E-04 0.482E-05 -.370E-04 ----------------------------------------------------------------------------------------------- 0.109E+02 0.121E+02 0.182E+03 0.320E-12 -.373E-12 -.222E-11 -.109E+02 -.122E+02 -.182E+03 0.222E-03 0.177E-02 -.109E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07787 -0.18110 15.17860 0.127894 -0.004213 -0.028009 3.52736 4.76919 15.17860 0.127894 -0.004213 -0.028009 6.81569 9.17369 21.22558 -0.007253 -0.050417 -0.007168 3.21046 4.22339 21.22558 -0.007253 -0.050417 -0.007168 3.17914 8.17419 18.99888 -0.011566 -0.142437 -0.156189 4.02308 1.45239 12.75797 0.125175 0.225614 0.090142 6.78437 3.22390 18.99888 -0.011566 -0.142437 -0.156189 0.41785 6.40268 12.75797 0.125175 0.225614 0.090142 0.81110 2.40949 18.83725 0.023202 0.038884 0.006338 6.54003 7.28228 12.28205 0.033836 -0.083745 -0.013726 4.41634 7.35979 18.83725 0.023202 0.038884 0.006338 2.93479 2.33199 12.28205 0.033836 -0.083745 -0.013726 3.18578 8.68376 20.48262 -0.020009 0.021121 0.089758 4.19100 0.22232 12.01531 0.015095 -0.177720 -0.000400 6.79101 3.73346 20.48262 -0.020009 0.021121 0.089758 0.58577 5.17262 12.01531 0.015095 -0.177720 -0.000400 3.15250 9.35198 18.16273 0.002273 0.005287 0.020352 3.68961 1.05413 14.23252 0.002752 0.038223 0.092177 6.75774 4.40168 18.16273 0.002273 0.005287 0.020352 0.08437 6.00443 14.23252 0.002752 0.038223 0.092177 2.00053 7.28797 18.83582 0.042486 0.089499 0.028153 5.30535 2.25444 12.82693 -0.057154 -0.082206 0.014566 5.60576 2.33768 18.83582 0.042486 0.089499 0.028153 1.70011 7.20473 12.82693 -0.057154 -0.082206 0.014566 1.24344 0.63265 16.60464 0.018470 -0.024825 0.006839 5.62441 8.68859 14.16097 -0.017594 0.011932 -0.136433 4.84868 5.58294 16.60464 0.018470 -0.024825 0.006839 2.01918 3.73830 14.16097 -0.017594 0.011932 -0.136433 1.91410 4.99386 16.60089 -0.032973 0.119930 -0.004982 5.00939 4.64718 13.86155 -0.194467 -0.031146 0.037449 5.51933 0.04356 16.60089 -0.032973 0.119930 -0.004982 1.40416 9.59747 13.86155 -0.194467 -0.031146 0.037449 0.67736 7.77941 15.95578 -0.047335 -0.235554 -0.251711 6.86113 1.87923 14.78119 -0.033370 0.049481 -0.177598 4.28260 2.82912 15.95578 -0.047335 -0.235554 -0.251711 3.25590 6.82953 14.78119 -0.033370 0.049481 -0.177598 1.17164 0.60501 20.71490 -0.041060 -0.018555 -0.049385 1.10387 7.83940 21.93551 0.050913 -0.011137 -0.019768 4.77688 5.55530 20.71490 -0.041060 -0.018555 -0.049385 4.70910 2.88911 21.93551 0.050913 -0.011137 -0.019768 1.61167 5.49503 20.63662 0.044903 0.047919 -0.181642 1.70214 2.97908 22.01731 -0.125283 -0.064883 -0.090590 5.21690 0.54473 20.63662 0.044903 0.047919 -0.181642 5.30738 7.92937 22.01731 -0.125283 -0.064883 -0.090590 3.07310 5.27198 23.09864 -0.170625 -0.043242 0.138987 3.23899 3.39869 19.39213 -0.013323 -0.011325 -0.030980 6.67833 0.32169 23.09864 -0.170625 -0.043242 0.138987 6.84423 8.34898 19.39213 -0.013323 -0.011325 -0.030980 1.04907 1.38931 17.18314 -0.068190 0.054521 -0.007011 6.00776 8.10452 13.37127 -0.033375 0.026312 0.077236 4.65430 6.33961 17.18314 -0.068190 0.054521 -0.007011 2.40252 3.15423 13.37127 -0.033375 0.026312 0.077236 1.97035 0.14166 17.03623 -0.018922 -0.043867 -0.005501 4.99131 9.27827 13.68281 0.043642 -0.023639 -0.094392 5.57559 5.09196 17.03623 -0.018922 -0.043867 -0.005501 1.38607 4.32798 13.68281 0.043642 -0.023639 -0.094392 1.21647 4.56854 16.06089 -0.020383 0.022863 -0.007233 5.85832 5.15647 13.95300 0.076543 0.025124 0.026950 4.82170 9.51884 16.06089 -0.020383 0.022863 -0.007233 2.25308 0.20617 13.95300 0.076543 0.025124 0.026950 1.61155 5.92981 16.65821 0.034475 -0.106066 -0.013003 5.14717 3.85066 13.27388 0.038158 0.022505 0.005159 5.21679 0.97951 16.65821 0.034475 -0.106066 -0.013003 1.54194 8.80096 13.27388 0.038158 0.022505 0.005159 1.61190 7.84604 15.64561 -0.066001 0.047307 0.043033 6.25780 1.98972 13.92901 0.106530 0.020833 0.121953 5.21713 2.89574 15.64561 -0.066001 0.047307 0.043033 2.65257 6.94002 13.92901 0.106530 0.020833 0.121953 0.32590 7.06334 15.25489 0.052112 0.203196 0.168403 0.50138 2.32630 14.55426 -0.133284 -0.050677 0.018061 3.93113 2.11305 15.25489 0.052112 0.203196 0.168403 4.10662 7.27659 14.55426 -0.133284 -0.050677 0.018061 1.01174 1.20315 19.91176 0.022259 0.000244 0.063388 1.03082 6.92844 21.53986 -0.009691 0.045152 -0.003859 4.61697 6.15344 19.91176 0.022259 0.000244 0.063388 4.63606 1.97814 21.53986 -0.009691 0.045152 -0.003859 1.97142 0.05675 20.48902 -0.006878 0.016342 0.055102 1.94148 8.15905 21.48482 -0.066350 -0.030446 0.052905 5.57665 5.00704 20.48902 -0.006878 0.016342 0.055102 5.54672 3.20876 21.48482 -0.066350 -0.030446 0.052905 0.80850 4.93766 20.43735 0.046559 0.063927 0.023308 0.85794 3.26775 21.56771 0.110095 -0.086330 0.041971 4.41373 -0.01263 20.43735 0.046559 0.063927 0.023308 4.46318 8.21805 21.56771 0.110095 -0.086330 0.041971 1.79036 6.06539 19.80693 -0.051600 -0.060085 0.165241 1.71514 2.01620 21.77365 0.027472 0.109932 -0.003509 5.39559 1.11509 19.80693 -0.051600 -0.060085 0.165241 5.32037 6.96649 21.77365 0.027472 0.109932 -0.003509 2.60274 6.12859 23.03362 0.038641 -0.122140 0.056466 2.43270 3.20623 18.86055 0.002429 0.024356 0.035876 6.20797 1.17830 23.03362 0.038641 -0.122140 0.056466 6.03794 8.15652 18.86055 0.002429 0.024356 0.035876 -1.01955 -0.20520 23.76568 0.153860 0.154332 -0.201223 0.42610 8.01873 18.89996 0.006915 0.019818 0.004499 2.58568 4.74509 23.76568 0.153860 0.154332 -0.201223 4.03133 3.06844 18.89996 0.006915 0.019818 0.004499 ----------------------------------------------------------------------------------- total drift: -0.000215 0.000501 0.006862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8666985207 eV energy without entropy= -504.8666985207 energy(sigma->0) = -504.86669852 d Force = 0.5756791E-02[ 0.459E-02, 0.692E-02] d Energy = 0.5871594E-02-0.115E-03 d Force =-0.1172526E+03[-0.117E+03,-0.118E+03] d Ewald =-0.1172520E+03-0.521E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3599790E+00 (-0.1739388E+02) number of electron 320.0000005 magnetization augmentation part 24.2411841 magnetization free energy = -0.499115703849E+03 energy without entropy= -0.499115703849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3660431E+00 (-0.3856212E+00) number of electron 320.0000005 magnetization augmentation part 24.2691421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 0.8816 free energy = -0.499481746967E+03 energy without entropy= -0.499481746967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1494744E-01 (-0.7025827E-02) number of electron 320.0000005 magnetization augmentation part 24.2528234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 1.0403 1.5738 free energy = -0.499466799526E+03 energy without entropy= -0.499466799526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2684639E-02 (-0.5089556E-02) number of electron 320.0000005 magnetization augmentation part 24.2496025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.0320 1.0631 1.0631 free energy = -0.499464114887E+03 energy without entropy= -0.499464114887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3244775E-03 (-0.1271049E-02) number of electron 320.0000005 magnetization augmentation part 24.2487988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.4597 1.0625 1.0625 0.8401 free energy = -0.499464439364E+03 energy without entropy= -0.499464439364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2966608E-03 (-0.1352914E-03) number of electron 320.0000005 magnetization augmentation part 24.2491695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.4695 1.1944 1.1944 0.9791 0.9791 free energy = -0.499464736025E+03 energy without entropy= -0.499464736025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1015395E-03 (-0.2619534E-04) number of electron 320.0000005 magnetization augmentation part 24.2493246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.5968 1.4798 1.4798 0.8638 0.9630 0.9630 free energy = -0.499464837565E+03 energy without entropy= -0.499464837565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1057103E-03 (-0.6772060E-05) number of electron 320.0000005 magnetization augmentation part 24.2491580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.5776 1.8676 1.2659 1.0511 0.9466 0.9486 0.9486 free energy = -0.499464943275E+03 energy without entropy= -0.499464943275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6890111E-04 (-0.1485347E-05) number of electron 320.0000005 magnetization augmentation part 24.2492977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.6171 2.1130 1.2675 1.2675 0.9635 0.9635 0.9263 0.9263 free energy = -0.499465012176E+03 energy without entropy= -0.499465012176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6774624E-04 (-0.6521915E-06) number of electron 320.0000005 magnetization augmentation part 24.2493104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.8861 2.5597 1.6627 1.3631 0.9486 0.9486 0.9876 0.9876 0.8424 free energy = -0.499465079922E+03 energy without entropy= -0.499465079922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6447762E-04 (-0.1038551E-05) number of electron 320.0000005 magnetization augmentation part 24.2493224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 3.3199 2.5528 1.6395 1.6395 0.9629 0.9629 0.9751 0.9751 0.9627 0.9627 free energy = -0.499465144400E+03 energy without entropy= -0.499465144400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3710277E-04 (-0.4457947E-06) number of electron 320.0000005 magnetization augmentation part 24.2492600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 3.5953 2.6400 1.9582 1.3025 1.3025 0.9160 0.9160 1.0001 1.0001 0.9015 0.9015 free energy = -0.499465181503E+03 energy without entropy= -0.499465181503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1713079E-04 (-0.1951440E-06) number of electron 320.0000005 magnetization augmentation part 24.2492738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 4.0336 2.6895 2.0900 1.7450 1.7450 0.9315 0.9315 1.0973 1.0973 1.0221 0.8935 0.8935 free energy = -0.499465198633E+03 energy without entropy= -0.499465198633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2026022E-04 (-0.1422776E-06) number of electron 320.0000005 magnetization augmentation part 24.2492698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7325 6.0843 2.8713 2.4625 1.6563 1.6563 1.1381 1.1381 0.9324 0.9324 0.9857 0.9857 0.8568 0.8228 free energy = -0.499465218894E+03 energy without entropy= -0.499465218894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 453( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9464238E-05 (-0.7664956E-07) number of electron 320.0000005 magnetization augmentation part 24.2492698 magnetization free energy = -0.499465228358E+03 energy without entropy= -0.499465228358E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6982 2 -41.6982 3 -44.7289 4 -44.7289 5-100.1331 6 -96.3906 7-100.1331 8 -96.3906 9 -79.8844 10 -76.0185 11 -79.8844 12 -76.0185 13 -80.2734 14 -75.7749 15 -80.2734 16 -75.7749 17 -79.4655 18 -76.4179 19 -79.4655 20 -76.4179 21 -79.8076 22 -76.2265 23 -79.8076 24 -76.2265 25 -78.4959 26 -77.1640 27 -78.4959 28 -77.1640 29 -78.5808 30 -76.7593 31 -78.5808 32 -76.7593 33 -77.5052 34 -77.3640 35 -77.5052 36 -77.3640 37 -80.7931 38 -80.6848 39 -80.7931 40 -80.6848 41 -80.7089 42 -80.6969 43 -80.7089 44 -80.6969 45 -81.4483 46 -79.9604 47 -81.4483 48 -79.9604 49 -42.4812 50 -39.4391 51 -42.4812 52 -39.4391 53 -42.2441 54 -40.6263 55 -42.2441 56 -40.6263 57 -42.2521 58 -40.1254 59 -42.2521 60 -40.1254 61 -42.1712 62 -39.9437 63 -42.1712 64 -39.9437 65 -41.4064 66 -39.7491 67 -41.4064 68 -39.7491 69 -39.8542 70 -41.0568 71 -39.8542 72 -41.0568 73 -43.6401 74 -44.1493 75 -43.6401 76 -44.1493 77 -44.1945 78 -44.0220 79 -44.1945 80 -44.0220 81 -44.1123 82 -44.1360 83 -44.1123 84 -44.1360 85 -43.4471 86 -44.1425 87 -43.4471 88 -44.1425 89 -45.1293 90 -43.3837 91 -45.1293 92 -43.3837 93 -45.1072 94 -43.2563 95 -45.1072 96 -43.2563 E-fermi : -1.9751 XC(G=0): -4.2219 alpha+bet : -3.1374 Fermi energy: -1.9751229665 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5981 2.00000 2 -28.5797 2.00000 3 -26.0785 2.00000 4 -26.0545 2.00000 5 -25.6946 2.00000 6 -25.6108 2.00000 7 -25.5137 2.00000 8 -25.4590 2.00000 9 -25.4407 2.00000 10 -25.2169 2.00000 11 -25.0796 2.00000 12 -25.0470 2.00000 13 -24.8186 2.00000 14 -24.7962 2.00000 15 -24.6772 2.00000 16 -24.6663 2.00000 17 -24.4228 2.00000 18 -24.4185 2.00000 19 -24.3916 2.00000 20 -24.3559 2.00000 21 -24.2325 2.00000 22 -24.1268 2.00000 23 -23.3318 2.00000 24 -23.3079 2.00000 25 -23.2252 2.00000 26 -23.2249 2.00000 27 -22.1304 2.00000 28 -22.1299 2.00000 29 -21.8656 2.00000 30 -21.8632 2.00000 31 -21.7571 2.00000 32 -21.6503 2.00000 33 -21.4729 2.00000 34 -21.3428 2.00000 35 -20.7768 2.00000 36 -20.6527 2.00000 37 -20.5631 2.00000 38 -20.5408 2.00000 39 -20.4530 2.00000 40 -20.3753 2.00000 41 -14.8934 2.00000 42 -14.5244 2.00000 43 -13.9519 2.00000 44 -13.8598 2.00000 45 -13.8097 2.00000 46 -13.7498 2.00000 47 -13.4852 2.00000 48 -13.2016 2.00000 49 -12.9308 2.00000 50 -12.8505 2.00000 51 -12.8271 2.00000 52 -12.8139 2.00000 53 -12.6284 2.00000 54 -12.5951 2.00000 55 -12.0491 2.00000 56 -11.9159 2.00000 57 -11.8689 2.00000 58 -11.6719 2.00000 59 -11.6309 2.00000 60 -11.2759 2.00000 61 -11.1872 2.00000 62 -11.1435 2.00000 63 -11.1304 2.00000 64 -11.0127 2.00000 65 -10.9359 2.00000 66 -10.9181 2.00000 67 -10.7630 2.00000 68 -10.6495 2.00000 69 -10.5478 2.00000 70 -10.5308 2.00000 71 -10.3574 2.00000 72 -10.3293 2.00000 73 -10.2382 2.00000 74 -10.1234 2.00000 75 -10.1028 2.00000 76 -10.0265 2.00000 77 -10.0143 2.00000 78 -9.8352 2.00000 79 -9.8099 2.00000 80 -9.7983 2.00000 81 -9.6998 2.00000 82 -9.6545 2.00000 83 -9.5628 2.00000 84 -9.4424 2.00000 85 -9.2096 2.00000 86 -8.8919 2.00000 87 -8.8731 2.00000 88 -8.6796 2.00000 89 -8.5694 2.00000 90 -8.5296 2.00000 91 -8.4811 2.00000 92 -8.4123 2.00000 93 -8.3794 2.00000 94 -8.3587 2.00000 95 -8.2680 2.00000 96 -8.2530 2.00000 97 -8.1917 2.00000 98 -8.1520 2.00000 99 -8.0406 2.00000 100 -8.0203 2.00000 101 -8.0049 2.00000 102 -7.9537 2.00000 103 -7.9381 2.00000 104 -7.9144 2.00000 105 -7.8773 2.00000 106 -7.8605 2.00000 107 -7.7985 2.00000 108 -7.7853 2.00000 109 -7.7411 2.00000 110 -7.5930 2.00000 111 -7.5856 2.00000 112 -7.5805 2.00000 113 -7.5319 2.00000 114 -7.4506 2.00000 115 -7.3989 2.00000 116 -7.2013 2.00000 117 -7.0499 2.00000 118 -6.9108 2.00000 119 -6.9056 2.00000 120 -6.8419 2.00000 121 -6.7703 2.00000 122 -6.7282 2.00000 123 -6.6484 2.00000 124 -6.6271 2.00000 125 -6.4358 2.00000 126 -6.4281 2.00000 127 -6.3048 2.00000 128 -6.2885 2.00000 129 -6.2377 2.00000 130 -6.2361 2.00000 131 -6.0896 2.00000 132 -6.0306 2.00000 133 -5.5219 2.00000 134 -5.4454 2.00000 135 -5.3420 2.00000 136 -5.2552 2.00000 137 -5.1610 2.00000 138 -5.0628 2.00000 139 -5.0067 2.00000 140 -4.8082 2.00000 141 -4.6791 2.00000 142 -4.6497 2.00000 143 -4.5594 2.00000 144 -4.4545 2.00000 145 -4.4518 2.00000 146 -4.4021 2.00000 147 -4.1730 2.00000 148 -4.1435 2.00000 149 -4.1420 2.00000 150 -4.0904 2.00000 151 -4.0083 2.00000 152 -4.0038 2.00000 153 -3.6606 2.00000 154 -3.5691 2.00000 155 -2.7163 2.00000 156 -2.6772 2.00000 157 -2.5960 2.00000 158 -2.4833 2.00000 159 -2.3097 2.00000 160 -2.3036 2.00000 161 -1.3685 0.00000 162 -0.0702 0.00000 163 0.1547 0.00000 164 0.5590 0.00000 165 1.1453 0.00000 166 1.3856 0.00000 167 1.8489 0.00000 168 1.8715 0.00000 169 1.9594 0.00000 170 2.0546 0.00000 171 2.1379 0.00000 172 2.3369 0.00000 173 2.4903 0.00000 174 2.4948 0.00000 175 2.6422 0.00000 176 2.7753 0.00000 177 2.8675 0.00000 178 2.8811 0.00000 179 2.9517 0.00000 180 3.0546 0.00000 181 3.0666 0.00000 182 3.2171 0.00000 183 3.2665 0.00000 184 3.3778 0.00000 185 3.3819 0.00000 186 3.5204 0.00000 187 3.6477 0.00000 188 3.7905 0.00000 189 3.8204 0.00000 190 3.8706 0.00000 191 3.8875 0.00000 192 4.0423 0.00000 193 4.0974 0.00000 194 4.1285 0.00000 195 4.2337 0.00000 196 4.2349 0.00000 197 4.3153 0.00000 198 4.4444 0.00000 199 4.4874 0.00000 200 4.5867 0.00000 201 4.8135 0.00000 202 5.0174 0.00000 203 5.0870 0.00000 204 5.1191 0.00000 205 5.1420 0.00000 206 5.1727 0.00000 207 5.2561 0.00000 208 5.2620 0.00000 209 5.3632 0.00000 210 5.3784 0.00000 211 5.4122 0.00000 212 5.4505 0.00000 213 5.4931 0.00000 214 5.5379 0.00000 215 5.5735 0.00000 216 5.6180 0.00000 217 5.6750 0.00000 218 5.7642 0.00000 219 5.7831 0.00000 220 5.7872 0.00000 221 5.8046 0.00000 222 5.9028 0.00000 223 5.9790 0.00000 224 6.0351 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5915 2.00000 2 -28.5823 2.00000 3 -26.0710 2.00000 4 -26.0589 2.00000 5 -25.6824 2.00000 6 -25.6441 2.00000 7 -25.4913 2.00000 8 -25.4569 2.00000 9 -25.4058 2.00000 10 -25.2856 2.00000 11 -25.0813 2.00000 12 -25.0641 2.00000 13 -24.8123 2.00000 14 -24.8011 2.00000 15 -24.7104 2.00000 16 -24.6997 2.00000 17 -24.4959 2.00000 18 -24.4765 2.00000 19 -24.2782 2.00000 20 -24.2482 2.00000 21 -24.1990 2.00000 22 -24.1213 2.00000 23 -23.3270 2.00000 24 -23.3150 2.00000 25 -23.2249 2.00000 26 -23.2249 2.00000 27 -22.1259 2.00000 28 -22.1248 2.00000 29 -21.9163 2.00000 30 -21.9087 2.00000 31 -21.6984 2.00000 32 -21.6463 2.00000 33 -21.4233 2.00000 34 -21.3618 2.00000 35 -20.7417 2.00000 36 -20.6763 2.00000 37 -20.5676 2.00000 38 -20.5583 2.00000 39 -20.4320 2.00000 40 -20.3939 2.00000 41 -14.8598 2.00000 42 -14.6905 2.00000 43 -13.9436 2.00000 44 -13.8858 2.00000 45 -13.8108 2.00000 46 -13.7793 2.00000 47 -13.3518 2.00000 48 -13.2632 2.00000 49 -13.1024 2.00000 50 -13.0806 2.00000 51 -12.8020 2.00000 52 -12.7848 2.00000 53 -12.5724 2.00000 54 -12.5080 2.00000 55 -11.9927 2.00000 56 -11.9843 2.00000 57 -11.6419 2.00000 58 -11.5397 2.00000 59 -11.5254 2.00000 60 -11.3165 2.00000 61 -11.1660 2.00000 62 -11.1398 2.00000 63 -11.1125 2.00000 64 -11.0237 2.00000 65 -10.9493 2.00000 66 -10.9352 2.00000 67 -10.7912 2.00000 68 -10.6475 2.00000 69 -10.4998 2.00000 70 -10.4819 2.00000 71 -10.2826 2.00000 72 -10.2743 2.00000 73 -10.1479 2.00000 74 -10.1037 2.00000 75 -10.0969 2.00000 76 -10.0776 2.00000 77 -10.0667 2.00000 78 -9.9742 2.00000 79 -9.7779 2.00000 80 -9.7642 2.00000 81 -9.7085 2.00000 82 -9.6396 2.00000 83 -9.5185 2.00000 84 -9.4487 2.00000 85 -9.1749 2.00000 86 -8.9823 2.00000 87 -8.8459 2.00000 88 -8.7216 2.00000 89 -8.6132 2.00000 90 -8.5627 2.00000 91 -8.4004 2.00000 92 -8.3709 2.00000 93 -8.3591 2.00000 94 -8.3377 2.00000 95 -8.2601 2.00000 96 -8.2528 2.00000 97 -8.1968 2.00000 98 -8.1212 2.00000 99 -8.0762 2.00000 100 -8.0709 2.00000 101 -8.0472 2.00000 102 -8.0163 2.00000 103 -8.0065 2.00000 104 -7.9861 2.00000 105 -7.8875 2.00000 106 -7.8337 2.00000 107 -7.8009 2.00000 108 -7.7085 2.00000 109 -7.6826 2.00000 110 -7.6641 2.00000 111 -7.5939 2.00000 112 -7.5910 2.00000 113 -7.5578 2.00000 114 -7.5405 2.00000 115 -7.3607 2.00000 116 -7.2704 2.00000 117 -6.9821 2.00000 118 -6.9738 2.00000 119 -6.8752 2.00000 120 -6.8031 2.00000 121 -6.7820 2.00000 122 -6.7597 2.00000 123 -6.5839 2.00000 124 -6.5584 2.00000 125 -6.4483 2.00000 126 -6.4182 2.00000 127 -6.3649 2.00000 128 -6.2932 2.00000 129 -6.2605 2.00000 130 -6.2358 2.00000 131 -6.1454 2.00000 132 -6.1232 2.00000 133 -5.5433 2.00000 134 -5.4950 2.00000 135 -5.3325 2.00000 136 -5.2702 2.00000 137 -5.0962 2.00000 138 -5.0520 2.00000 139 -4.9450 2.00000 140 -4.8689 2.00000 141 -4.6765 2.00000 142 -4.6590 2.00000 143 -4.5313 2.00000 144 -4.4995 2.00000 145 -4.4665 2.00000 146 -4.4373 2.00000 147 -4.1978 2.00000 148 -4.1947 2.00000 149 -4.1040 2.00000 150 -4.0558 2.00000 151 -4.0135 2.00000 152 -4.0046 2.00000 153 -3.6333 2.00000 154 -3.5861 2.00000 155 -2.6932 2.00000 156 -2.6757 2.00000 157 -2.5672 2.00000 158 -2.5107 2.00000 159 -2.3139 2.00000 160 -2.3116 2.00000 161 -0.9888 0.00000 162 -0.2264 0.00000 163 0.4856 0.00000 164 0.6593 0.00000 165 0.8765 0.00000 166 1.3887 0.00000 167 1.5370 0.00000 168 1.7343 0.00000 169 1.9148 0.00000 170 2.1126 0.00000 171 2.2190 0.00000 172 2.3889 0.00000 173 2.4889 0.00000 174 2.5877 0.00000 175 2.6159 0.00000 176 2.6902 0.00000 177 2.8633 0.00000 178 2.9840 0.00000 179 3.0348 0.00000 180 3.1005 0.00000 181 3.1370 0.00000 182 3.1837 0.00000 183 3.3573 0.00000 184 3.3820 0.00000 185 3.4439 0.00000 186 3.5275 0.00000 187 3.5663 0.00000 188 3.5853 0.00000 189 3.7680 0.00000 190 3.9286 0.00000 191 3.9987 0.00000 192 4.0827 0.00000 193 4.2442 0.00000 194 4.2829 0.00000 195 4.3178 0.00000 196 4.4099 0.00000 197 4.4577 0.00000 198 4.4590 0.00000 199 4.6421 0.00000 200 4.6572 0.00000 201 4.7308 0.00000 202 4.8241 0.00000 203 4.8778 0.00000 204 4.9894 0.00000 205 5.0182 0.00000 206 5.1266 0.00000 207 5.1655 0.00000 208 5.2123 0.00000 209 5.2837 0.00000 210 5.3025 0.00000 211 5.3421 0.00000 212 5.3734 0.00000 213 5.5135 0.00000 214 5.5607 0.00000 215 5.6593 0.00000 216 5.6682 0.00000 217 5.7428 0.00000 218 5.7877 0.00000 219 5.8013 0.00000 220 5.8530 0.00000 221 5.8632 0.00000 222 5.8838 0.00000 223 5.9477 0.00000 224 6.0310 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5889 2.00000 2 -28.5889 2.00000 3 -26.0658 2.00000 4 -26.0658 2.00000 5 -25.6509 2.00000 6 -25.6509 2.00000 7 -25.5403 2.00000 8 -25.5403 2.00000 9 -25.2447 2.00000 10 -25.2447 2.00000 11 -25.1028 2.00000 12 -25.1028 2.00000 13 -24.8075 2.00000 14 -24.8075 2.00000 15 -24.6695 2.00000 16 -24.6695 2.00000 17 -24.4204 2.00000 18 -24.4204 2.00000 19 -24.3731 2.00000 20 -24.3731 2.00000 21 -24.1756 2.00000 22 -24.1756 2.00000 23 -23.3199 2.00000 24 -23.3199 2.00000 25 -23.2255 2.00000 26 -23.2255 2.00000 27 -22.1301 2.00000 28 -22.1301 2.00000 29 -21.8648 2.00000 30 -21.8648 2.00000 31 -21.7053 2.00000 32 -21.7053 2.00000 33 -21.4128 2.00000 34 -21.4128 2.00000 35 -20.7114 2.00000 36 -20.7114 2.00000 37 -20.5461 2.00000 38 -20.5461 2.00000 39 -20.4162 2.00000 40 -20.4162 2.00000 41 -14.7550 2.00000 42 -14.7550 2.00000 43 -13.8674 2.00000 44 -13.8674 2.00000 45 -13.6431 2.00000 46 -13.6431 2.00000 47 -13.4903 2.00000 48 -13.4903 2.00000 49 -12.8985 2.00000 50 -12.8985 2.00000 51 -12.7983 2.00000 52 -12.7983 2.00000 53 -12.6634 2.00000 54 -12.6634 2.00000 55 -11.9339 2.00000 56 -11.9339 2.00000 57 -11.7063 2.00000 58 -11.7063 2.00000 59 -11.5240 2.00000 60 -11.5240 2.00000 61 -11.1584 2.00000 62 -11.1584 2.00000 63 -11.0737 2.00000 64 -11.0737 2.00000 65 -10.9208 2.00000 66 -10.9208 2.00000 67 -10.7662 2.00000 68 -10.7662 2.00000 69 -10.5110 2.00000 70 -10.5110 2.00000 71 -10.3413 2.00000 72 -10.3413 2.00000 73 -10.1410 2.00000 74 -10.1410 2.00000 75 -10.0963 2.00000 76 -10.0963 2.00000 77 -9.8393 2.00000 78 -9.8393 2.00000 79 -9.8164 2.00000 80 -9.8164 2.00000 81 -9.7496 2.00000 82 -9.7496 2.00000 83 -9.5012 2.00000 84 -9.5012 2.00000 85 -9.0661 2.00000 86 -9.0661 2.00000 87 -8.7181 2.00000 88 -8.7181 2.00000 89 -8.5519 2.00000 90 -8.5519 2.00000 91 -8.4596 2.00000 92 -8.4596 2.00000 93 -8.3222 2.00000 94 -8.3222 2.00000 95 -8.2895 2.00000 96 -8.2895 2.00000 97 -8.1479 2.00000 98 -8.1479 2.00000 99 -8.0296 2.00000 100 -8.0296 2.00000 101 -8.0129 2.00000 102 -8.0129 2.00000 103 -7.8863 2.00000 104 -7.8863 2.00000 105 -7.8521 2.00000 106 -7.8521 2.00000 107 -7.7859 2.00000 108 -7.7859 2.00000 109 -7.7537 2.00000 110 -7.7537 2.00000 111 -7.5581 2.00000 112 -7.5581 2.00000 113 -7.5340 2.00000 114 -7.5340 2.00000 115 -7.3085 2.00000 116 -7.3085 2.00000 117 -6.9851 2.00000 118 -6.9851 2.00000 119 -6.9191 2.00000 120 -6.9191 2.00000 121 -6.7530 2.00000 122 -6.7530 2.00000 123 -6.5389 2.00000 124 -6.5389 2.00000 125 -6.4036 2.00000 126 -6.4036 2.00000 127 -6.3198 2.00000 128 -6.3198 2.00000 129 -6.2597 2.00000 130 -6.2597 2.00000 131 -6.0678 2.00000 132 -6.0678 2.00000 133 -5.4668 2.00000 134 -5.4668 2.00000 135 -5.3006 2.00000 136 -5.3006 2.00000 137 -5.1158 2.00000 138 -5.1158 2.00000 139 -4.8962 2.00000 140 -4.8962 2.00000 141 -4.6391 2.00000 142 -4.6391 2.00000 143 -4.5151 2.00000 144 -4.5151 2.00000 145 -4.4548 2.00000 146 -4.4548 2.00000 147 -4.1840 2.00000 148 -4.1840 2.00000 149 -4.0779 2.00000 150 -4.0779 2.00000 151 -4.0273 2.00000 152 -4.0273 2.00000 153 -3.6151 2.00000 154 -3.6151 2.00000 155 -2.6891 2.00000 156 -2.6891 2.00000 157 -2.5406 2.00000 158 -2.5406 2.00000 159 -2.3119 2.00000 160 -2.3119 2.00000 161 -0.9089 0.00000 162 -0.9089 0.00000 163 0.5450 0.00000 164 0.5450 0.00000 165 1.3984 0.00000 166 1.3984 0.00000 167 1.6712 0.00000 168 1.6712 0.00000 169 2.0263 0.00000 170 2.0263 0.00000 171 2.2917 0.00000 172 2.2917 0.00000 173 2.6083 0.00000 174 2.6083 0.00000 175 2.6767 0.00000 176 2.6767 0.00000 177 2.8647 0.00000 178 2.8647 0.00000 179 2.9884 0.00000 180 2.9884 0.00000 181 3.1256 0.00000 182 3.1256 0.00000 183 3.2790 0.00000 184 3.2790 0.00000 185 3.4552 0.00000 186 3.4552 0.00000 187 3.6085 0.00000 188 3.6085 0.00000 189 3.8045 0.00000 190 3.8045 0.00000 191 3.9279 0.00000 192 3.9279 0.00000 193 4.3029 0.00000 194 4.3029 0.00000 195 4.3893 0.00000 196 4.3893 0.00000 197 4.4393 0.00000 198 4.4393 0.00000 199 4.6115 0.00000 200 4.6115 0.00000 201 4.8345 0.00000 202 4.8345 0.00000 203 4.9017 0.00000 204 4.9017 0.00000 205 4.9972 0.00000 206 4.9972 0.00000 207 5.2141 0.00000 208 5.2141 0.00000 209 5.3576 0.00000 210 5.3576 0.00000 211 5.4330 0.00000 212 5.4330 0.00000 213 5.4959 0.00000 214 5.4959 0.00000 215 5.6223 0.00000 216 5.6223 0.00000 217 5.7693 0.00000 218 5.7693 0.00000 219 5.9179 0.00000 220 5.9179 0.00000 221 5.9883 0.00000 222 5.9883 0.00000 223 6.0616 0.00000 224 6.0616 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5871 2.00000 2 -28.5867 2.00000 3 -26.0651 2.00000 4 -26.0630 2.00000 5 -25.6529 2.00000 6 -25.6343 2.00000 7 -25.5646 2.00000 8 -25.5488 2.00000 9 -25.2402 2.00000 10 -25.2203 2.00000 11 -25.1491 2.00000 12 -25.0952 2.00000 13 -24.8086 2.00000 14 -24.8049 2.00000 15 -24.7240 2.00000 16 -24.7102 2.00000 17 -24.4933 2.00000 18 -24.4716 2.00000 19 -24.2674 2.00000 20 -24.2623 2.00000 21 -24.1565 2.00000 22 -24.1519 2.00000 23 -23.3245 2.00000 24 -23.3167 2.00000 25 -23.2281 2.00000 26 -23.2229 2.00000 27 -22.1257 2.00000 28 -22.1257 2.00000 29 -21.9244 2.00000 30 -21.9080 2.00000 31 -21.6931 2.00000 32 -21.6327 2.00000 33 -21.4210 2.00000 34 -21.3730 2.00000 35 -20.7576 2.00000 36 -20.6619 2.00000 37 -20.5701 2.00000 38 -20.5551 2.00000 39 -20.4428 2.00000 40 -20.3839 2.00000 41 -14.7932 2.00000 42 -14.7925 2.00000 43 -13.8767 2.00000 44 -13.8759 2.00000 45 -13.7405 2.00000 46 -13.7315 2.00000 47 -13.4299 2.00000 48 -13.4001 2.00000 49 -13.1028 2.00000 50 -13.0674 2.00000 51 -12.8076 2.00000 52 -12.8069 2.00000 53 -12.5661 2.00000 54 -12.5242 2.00000 55 -11.9017 2.00000 56 -11.8058 2.00000 57 -11.7062 2.00000 58 -11.7051 2.00000 59 -11.4890 2.00000 60 -11.3118 2.00000 61 -11.2016 2.00000 62 -11.1118 2.00000 63 -11.0853 2.00000 64 -11.0632 2.00000 65 -10.9495 2.00000 66 -10.9053 2.00000 67 -10.8197 2.00000 68 -10.6772 2.00000 69 -10.5552 2.00000 70 -10.3619 2.00000 71 -10.3167 2.00000 72 -10.1862 2.00000 73 -10.1416 2.00000 74 -10.1344 2.00000 75 -10.0956 2.00000 76 -10.0879 2.00000 77 -10.0144 2.00000 78 -9.9859 2.00000 79 -9.7573 2.00000 80 -9.7568 2.00000 81 -9.7445 2.00000 82 -9.6887 2.00000 83 -9.5251 2.00000 84 -9.4384 2.00000 85 -9.1341 2.00000 86 -9.1316 2.00000 87 -8.7659 2.00000 88 -8.7617 2.00000 89 -8.6531 2.00000 90 -8.5882 2.00000 91 -8.3852 2.00000 92 -8.3675 2.00000 93 -8.3420 2.00000 94 -8.3081 2.00000 95 -8.2675 2.00000 96 -8.2656 2.00000 97 -8.1898 2.00000 98 -8.1537 2.00000 99 -8.1135 2.00000 100 -8.1038 2.00000 101 -8.0204 2.00000 102 -7.9974 2.00000 103 -7.9253 2.00000 104 -7.8794 2.00000 105 -7.8690 2.00000 106 -7.8086 2.00000 107 -7.8062 2.00000 108 -7.7006 2.00000 109 -7.6995 2.00000 110 -7.6577 2.00000 111 -7.6257 2.00000 112 -7.5978 2.00000 113 -7.5615 2.00000 114 -7.5149 2.00000 115 -7.3911 2.00000 116 -7.2339 2.00000 117 -7.0859 2.00000 118 -6.9872 2.00000 119 -6.9047 2.00000 120 -6.8006 2.00000 121 -6.7760 2.00000 122 -6.7505 2.00000 123 -6.5871 2.00000 124 -6.4978 2.00000 125 -6.4691 2.00000 126 -6.4024 2.00000 127 -6.3910 2.00000 128 -6.3205 2.00000 129 -6.2507 2.00000 130 -6.2388 2.00000 131 -6.1353 2.00000 132 -6.1233 2.00000 133 -5.5628 2.00000 134 -5.4674 2.00000 135 -5.3256 2.00000 136 -5.2568 2.00000 137 -5.0794 2.00000 138 -5.0765 2.00000 139 -4.9537 2.00000 140 -4.8786 2.00000 141 -4.6608 2.00000 142 -4.6502 2.00000 143 -4.5500 2.00000 144 -4.5203 2.00000 145 -4.4830 2.00000 146 -4.4155 2.00000 147 -4.1770 2.00000 148 -4.1767 2.00000 149 -4.1132 2.00000 150 -4.0785 2.00000 151 -4.0278 2.00000 152 -3.9900 2.00000 153 -3.6371 2.00000 154 -3.5767 2.00000 155 -2.6905 2.00000 156 -2.6808 2.00000 157 -2.5890 2.00000 158 -2.4860 2.00000 159 -2.3307 2.00000 160 -2.2919 2.00000 161 -0.6316 0.00000 162 -0.6099 0.00000 163 0.3659 0.00000 164 0.4988 0.00000 165 1.1011 0.00000 166 1.1569 0.00000 167 1.6895 0.00000 168 1.8424 0.00000 169 2.0715 0.00000 170 2.1247 0.00000 171 2.2475 0.00000 172 2.4007 0.00000 173 2.5133 0.00000 174 2.5311 0.00000 175 2.7711 0.00000 176 2.7733 0.00000 177 2.8702 0.00000 178 2.9496 0.00000 179 3.0670 0.00000 180 3.1306 0.00000 181 3.1514 0.00000 182 3.2034 0.00000 183 3.3348 0.00000 184 3.3873 0.00000 185 3.4257 0.00000 186 3.5449 0.00000 187 3.5647 0.00000 188 3.6474 0.00000 189 3.6675 0.00000 190 3.7534 0.00000 191 3.9729 0.00000 192 4.0206 0.00000 193 4.1717 0.00000 194 4.1895 0.00000 195 4.2931 0.00000 196 4.4122 0.00000 197 4.5432 0.00000 198 4.5563 0.00000 199 4.6624 0.00000 200 4.6784 0.00000 201 4.7948 0.00000 202 4.8101 0.00000 203 4.8591 0.00000 204 4.8947 0.00000 205 4.9313 0.00000 206 5.0180 0.00000 207 5.1149 0.00000 208 5.1482 0.00000 209 5.1913 0.00000 210 5.3568 0.00000 211 5.4265 0.00000 212 5.4581 0.00000 213 5.5269 0.00000 214 5.5327 0.00000 215 5.5631 0.00000 216 5.5854 0.00000 217 5.6303 0.00000 218 5.7245 0.00000 219 5.7637 0.00000 220 5.7946 0.00000 221 5.8278 0.00000 222 5.8675 0.00000 223 5.9148 0.00000 224 5.9525 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.002 0.009 -0.009 -0.004 0.020 -0.018 -0.000 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.009 -0.000 6.905 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.341 -0.001 -0.004 10.342 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.020 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.001 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.005 -0.034 0.023 -0.001 0.004 -0.004 0.005 0.014 -0.010 -0.019 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 -0.000 -0.003 -0.002 -0.004 -0.013 -0.034 0.001 0.007 0.096 -0.011 -0.001 -0.010 0.001 -0.005 -0.000 0.001 0.013 -0.005 0.023 -0.002 0.002 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.000 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.003 -0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.010 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.019 0.001 -0.004 0.013 -0.014 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.013 -0.005 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288389 Edisp (eV): -5.40144 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80916.75688 81438.71860-87975.08418 -349.27039 318.43460 379.15217 Hartree 85691.65663 86073.34941-80156.57828 -207.16984 142.63642 232.70115 E(xc) -1470.57321 -1469.76086 -1472.99578 -0.63990 0.93278 1.08489 Local ************************163768.47960 536.55651 -419.36192 -583.56698 n-local -842.06664 -832.84981 -856.92560 -2.35673 -0.93773 0.50049 augment 207.39504 208.09175 219.62945 1.24046 -2.74986 -1.69234 Kinetic 6076.77115 6071.11845 6262.10231 20.56195 -38.57143 -28.19033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85197 -6.75839 -6.01132 0.15405 -0.07169 -0.03974 ------------------------------------------------------------------------------------- Total 2.04702 -1.15588 -4.64514 -0.92389 0.31115 -0.05068 in kB 1.76699 -0.99776 -4.00970 -0.79750 0.26858 -0.04375 external pressure = -1.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.507E+01 -.102E+01 0.149E+03 -.413E+01 0.124E+01 -.150E+03 -.828E+00 -.217E+00 0.117E+01 -.631E-05 0.300E-05 0.254E-03 0.507E+01 -.102E+01 0.149E+03 -.413E+01 0.124E+01 -.150E+03 -.828E+00 -.217E+00 0.117E+01 -.631E-05 0.300E-05 0.254E-03 -.431E+01 0.116E+01 -.287E+03 0.413E+01 -.177E+01 0.286E+03 0.184E+00 0.548E+00 0.106E+01 -.120E-05 0.127E-04 -.548E-04 -.431E+01 0.116E+01 -.287E+03 0.413E+01 -.177E+01 0.286E+03 0.184E+00 0.548E+00 0.106E+01 -.120E-05 0.127E-04 -.548E-04 -.343E+01 -.358E+01 -.296E+03 0.277E+01 0.526E+01 0.290E+03 0.584E+00 -.182E+01 0.578E+01 -.219E-04 -.314E-04 0.785E-04 -.118E+01 0.582E+01 0.998E+03 0.272E+00 -.825E+01 -.100E+04 0.113E+01 0.261E+01 0.465E+01 0.364E-03 -.479E-03 0.798E-03 -.343E+01 -.358E+01 -.296E+03 0.277E+01 0.526E+01 0.290E+03 0.584E+00 -.182E+01 0.578E+01 -.219E-04 -.314E-04 0.785E-04 -.118E+01 0.582E+01 0.998E+03 0.272E+00 -.825E+01 -.100E+04 0.113E+01 0.261E+01 0.465E+01 0.364E-03 -.479E-03 0.798E-03 -.189E+03 0.117E+03 -.211E+03 0.225E+03 -.140E+03 0.203E+03 -.358E+02 0.224E+02 0.827E+01 -.596E-05 -.328E-04 0.979E-04 0.204E+03 -.127E+03 0.120E+04 -.237E+03 0.150E+03 -.122E+04 0.331E+02 -.236E+02 0.247E+02 0.782E-03 -.601E-03 0.541E-03 -.189E+03 0.117E+03 -.211E+03 0.225E+03 -.140E+03 0.203E+03 -.358E+02 0.224E+02 0.827E+01 -.596E-05 -.328E-04 0.979E-04 0.204E+03 -.127E+03 0.120E+04 -.237E+03 0.150E+03 -.122E+04 0.331E+02 -.236E+02 0.247E+02 0.782E-03 -.601E-03 0.541E-03 0.147E+01 -.834E+02 -.878E+03 -.137E+01 0.937E+02 0.908E+03 -.993E-01 -.102E+02 -.309E+02 -.609E-04 -.797E-04 -.439E-04 -.279E+02 0.240E+03 0.124E+04 0.336E+02 -.283E+03 -.126E+04 -.569E+01 0.432E+02 0.290E+02 0.182E-04 0.759E-04 0.351E-03 0.147E+01 -.834E+02 -.878E+03 -.137E+01 0.937E+02 0.908E+03 -.993E-01 -.102E+02 -.309E+02 -.609E-04 -.797E-04 -.439E-04 -.279E+02 0.240E+03 0.124E+04 0.336E+02 -.283E+03 -.126E+04 -.569E+01 0.432E+02 0.290E+02 0.182E-04 0.759E-04 0.351E-03 -.128E+02 -.209E+03 0.151E+02 0.152E+02 0.251E+03 -.447E+02 -.237E+01 -.417E+02 0.297E+02 0.216E-05 -.804E-05 0.130E-03 0.715E+02 0.911E+02 0.460E+03 -.793E+02 -.104E+03 -.429E+03 0.783E+01 0.128E+02 -.311E+02 -.447E-04 -.462E-05 0.107E-02 -.128E+02 -.209E+03 0.151E+02 0.152E+02 0.251E+03 -.447E+02 -.237E+01 -.417E+02 0.297E+02 0.216E-05 -.804E-05 0.130E-03 0.715E+02 0.911E+02 0.460E+03 -.793E+02 -.104E+03 -.429E+03 0.783E+01 0.128E+02 -.311E+02 -.447E-04 -.462E-05 0.107E-02 0.173E+03 0.137E+03 -.200E+03 -.208E+03 -.162E+03 0.188E+03 0.343E+02 0.255E+02 0.118E+02 -.583E-04 -.314E-04 0.779E-04 -.230E+03 -.109E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.334E+02 -.210E+02 0.762E+01 0.852E-05 -.232E-04 0.550E-03 0.173E+03 0.137E+03 -.200E+03 -.208E+03 -.162E+03 0.188E+03 0.343E+02 0.255E+02 0.118E+02 -.583E-04 -.314E-04 0.779E-04 -.230E+03 -.109E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.334E+02 -.210E+02 0.762E+01 0.852E-05 -.232E-04 0.550E-03 -.400E+01 -.173E+02 0.193E+03 -.112E+02 0.922E+01 -.228E+03 0.152E+02 0.806E+01 0.347E+02 0.326E-04 0.152E-04 0.548E-03 0.257E+02 0.148E+02 0.625E+03 -.194E+02 -.232E+02 -.594E+03 -.630E+01 0.833E+01 -.302E+02 0.940E-04 -.610E-04 0.992E-03 -.400E+01 -.173E+02 0.193E+03 -.112E+02 0.922E+01 -.228E+03 0.152E+02 0.806E+01 0.347E+02 0.326E-04 0.152E-04 0.548E-03 0.257E+02 0.148E+02 0.625E+03 -.194E+02 -.232E+02 -.594E+03 -.630E+01 0.833E+01 -.302E+02 0.940E-04 -.610E-04 0.992E-03 -.300E+02 0.507E+02 0.108E+03 0.610E+02 -.696E+02 -.872E+02 -.310E+02 0.190E+02 -.212E+02 -.524E-04 -.139E-03 0.431E-03 0.496E+02 -.523E+02 0.773E+03 -.754E+02 0.614E+02 -.765E+03 0.256E+02 -.918E+01 -.786E+01 0.918E-04 0.314E-04 0.869E-03 -.300E+02 0.507E+02 0.108E+03 0.610E+02 -.696E+02 -.872E+02 -.310E+02 0.190E+02 -.212E+02 -.524E-04 -.139E-03 0.431E-03 0.496E+02 -.523E+02 0.773E+03 -.754E+02 0.614E+02 -.765E+03 0.256E+02 -.918E+01 -.786E+01 0.918E-04 0.314E-04 0.869E-03 0.524E+02 -.286E+02 0.178E+03 -.747E+02 0.394E+02 -.150E+03 0.222E+02 -.111E+02 -.283E+02 0.102E-03 0.387E-04 0.733E-03 -.484E+02 -.148E+02 0.504E+03 0.343E+02 0.282E+01 -.477E+03 0.141E+02 0.120E+02 -.272E+02 0.807E-04 0.408E-04 0.958E-03 0.524E+02 -.286E+02 0.178E+03 -.747E+02 0.394E+02 -.150E+03 0.222E+02 -.111E+02 -.283E+02 0.102E-03 0.387E-04 0.733E-03 -.484E+02 -.148E+02 0.504E+03 0.343E+02 0.282E+01 -.477E+03 0.141E+02 0.120E+02 -.272E+02 0.807E-04 0.408E-04 0.958E-03 -.484E+01 -.122E+01 -.798E+03 -.117E+02 0.447E+01 0.826E+03 0.165E+02 -.330E+01 -.285E+02 -.666E-04 0.245E-04 -.191E-06 0.450E+02 -.699E+01 -.110E+04 -.640E+02 0.226E+02 0.113E+04 0.190E+02 -.156E+02 -.302E+02 -.702E-04 0.265E-04 -.148E-03 -.484E+01 -.122E+01 -.798E+03 -.117E+02 0.447E+01 0.826E+03 0.165E+02 -.330E+01 -.285E+02 -.666E-04 0.245E-04 -.191E-06 0.450E+02 -.699E+01 -.110E+04 -.640E+02 0.226E+02 0.113E+04 0.190E+02 -.156E+02 -.302E+02 -.702E-04 0.265E-04 -.148E-03 0.591E+00 -.217E+01 -.755E+03 0.159E+02 0.626E+01 0.781E+03 -.165E+02 -.405E+01 -.269E+02 -.273E-05 0.341E-04 -.618E-04 -.353E+02 0.127E+02 -.110E+04 0.567E+02 0.588E+01 0.112E+04 -.215E+02 -.187E+02 -.259E+02 0.253E-04 0.163E-04 -.234E-03 0.591E+00 -.217E+01 -.755E+03 0.159E+02 0.626E+01 0.781E+03 -.165E+02 -.405E+01 -.269E+02 -.273E-05 0.341E-04 -.618E-04 -.353E+02 0.127E+02 -.110E+04 0.567E+02 0.588E+01 0.112E+04 -.215E+02 -.187E+02 -.259E+02 0.253E-04 0.163E-04 -.234E-03 -.537E+02 -.598E+01 -.113E+04 0.915E+02 -.462E+01 0.112E+04 -.382E+02 0.105E+02 0.143E+02 0.231E-04 -.359E-04 -.368E-03 0.694E+01 -.867E+01 -.410E+03 -.587E+01 0.228E+02 0.436E+03 -.112E+01 -.142E+02 -.260E+02 0.242E-04 -.792E-05 0.709E-04 -.537E+02 -.598E+01 -.113E+04 0.915E+02 -.462E+01 0.112E+04 -.382E+02 0.105E+02 0.143E+02 0.231E-04 -.359E-04 -.368E-03 0.694E+01 -.867E+01 -.410E+03 -.587E+01 0.228E+02 0.436E+03 -.112E+01 -.142E+02 -.260E+02 0.242E-04 -.792E-05 0.709E-04 0.801E+01 -.565E+02 -.230E+02 -.978E+01 0.632E+02 0.278E+02 0.171E+01 -.663E+01 -.482E+01 0.640E-05 -.183E-04 0.496E-04 0.496E+00 0.121E+02 0.171E+03 0.130E+01 -.150E+02 -.175E+03 -.189E+01 0.293E+01 0.384E+01 -.578E-04 0.101E-03 0.288E-03 0.801E+01 -.565E+02 -.230E+02 -.978E+01 0.632E+02 0.278E+02 0.171E+01 -.663E+01 -.482E+01 0.640E-05 -.183E-04 0.496E-04 0.496E+00 0.121E+02 0.171E+03 0.130E+01 -.150E+02 -.175E+03 -.189E+01 0.293E+01 0.384E+01 -.578E-04 0.101E-03 0.288E-03 -.487E+02 0.263E+02 -.634E+01 0.548E+02 -.306E+02 0.981E+01 -.613E+01 0.423E+01 -.346E+01 -.154E-04 0.146E-04 0.590E-04 0.382E+02 -.222E+02 0.163E+03 -.432E+02 0.267E+02 -.167E+03 0.494E+01 -.450E+01 0.406E+01 0.269E-04 -.232E-04 0.179E-03 -.487E+02 0.263E+02 -.634E+01 0.548E+02 -.306E+02 0.981E+01 -.613E+01 0.423E+01 -.346E+01 -.154E-04 0.146E-04 0.590E-04 0.382E+02 -.222E+02 0.163E+03 -.432E+02 0.267E+02 -.167E+03 0.494E+01 -.450E+01 0.406E+01 0.269E-04 -.232E-04 0.179E-03 0.564E+02 0.384E+02 0.801E+02 -.621E+02 -.419E+02 -.848E+02 0.574E+01 0.351E+01 0.478E+01 -.124E-04 -.630E-05 0.101E-03 -.363E+02 -.235E+02 0.113E+03 0.427E+02 0.274E+02 -.112E+03 -.633E+01 -.395E+01 -.780E+00 0.299E-04 0.728E-05 0.151E-03 0.564E+02 0.384E+02 0.801E+02 -.621E+02 -.419E+02 -.848E+02 0.574E+01 0.351E+01 0.478E+01 -.124E-04 -.630E-05 0.101E-03 -.363E+02 -.235E+02 0.113E+03 0.427E+02 0.274E+02 -.112E+03 -.633E+01 -.395E+01 -.780E+00 0.299E-04 0.728E-05 0.151E-03 0.207E+02 -.614E+02 0.102E+02 -.230E+02 0.690E+02 -.945E+01 0.225E+01 -.769E+01 -.766E+00 -.650E-05 0.514E-05 0.809E-04 -.119E+02 0.266E+02 0.191E+03 0.129E+02 -.324E+02 -.195E+03 -.918E+00 0.587E+01 0.439E+01 0.116E-04 0.548E-05 0.117E-03 0.207E+02 -.614E+02 0.102E+02 -.230E+02 0.690E+02 -.945E+01 0.225E+01 -.769E+01 -.766E+00 -.650E-05 0.514E-05 0.809E-04 -.119E+02 0.266E+02 0.191E+03 0.129E+02 -.324E+02 -.195E+03 -.918E+00 0.587E+01 0.439E+01 0.116E-04 0.548E-05 0.117E-03 -.709E+02 -.121E+02 0.677E+02 0.785E+02 0.127E+02 -.701E+02 -.756E+01 -.508E+00 0.244E+01 0.464E-04 0.349E-05 0.111E-03 0.375E+00 -.362E+01 0.158E+03 -.338E+01 0.417E+01 -.162E+03 0.315E+01 -.515E+00 0.443E+01 -.235E-04 0.769E-05 0.102E-03 -.709E+02 -.121E+02 0.677E+02 0.785E+02 0.127E+02 -.701E+02 -.756E+01 -.508E+00 0.244E+01 0.464E-04 0.349E-05 0.111E-03 0.375E+00 -.362E+01 0.158E+03 -.338E+01 0.417E+01 -.162E+03 0.315E+01 -.515E+00 0.443E+01 -.235E-04 0.769E-05 0.102E-03 0.257E+02 0.236E+02 0.771E+02 -.275E+02 -.268E+02 -.801E+02 0.188E+01 0.344E+01 0.325E+01 -.255E-04 -.828E-04 0.647E-04 -.597E+02 -.318E+02 0.114E+03 0.665E+02 0.354E+02 -.116E+03 -.689E+01 -.356E+01 0.177E+01 0.255E-04 0.186E-04 0.146E-03 0.257E+02 0.236E+02 0.771E+02 -.275E+02 -.268E+02 -.801E+02 0.188E+01 0.344E+01 0.325E+01 -.255E-04 -.828E-04 0.647E-04 -.597E+02 -.318E+02 0.114E+03 0.665E+02 0.354E+02 -.116E+03 -.689E+01 -.356E+01 0.177E+01 0.255E-04 0.186E-04 0.146E-03 0.169E+01 -.177E+02 -.490E+02 -.277E+01 0.217E+02 0.437E+02 0.112E+01 -.403E+01 0.539E+01 -.452E-05 0.103E-04 -.976E-05 0.214E+02 0.595E+02 -.141E+03 -.220E+02 -.664E+02 0.138E+03 0.660E+00 0.694E+01 0.298E+01 0.138E-04 -.134E-04 -.368E-04 0.169E+01 -.177E+02 -.490E+02 -.277E+01 0.217E+02 0.437E+02 0.112E+01 -.403E+01 0.539E+01 -.452E-05 0.103E-04 -.976E-05 0.214E+02 0.595E+02 -.141E+03 -.220E+02 -.664E+02 0.138E+03 0.660E+00 0.694E+01 0.298E+01 0.138E-04 -.134E-04 -.368E-04 -.481E+02 0.164E+02 -.106E+03 0.541E+02 -.205E+02 0.104E+03 -.603E+01 0.417E+01 0.167E+01 0.414E-05 -.115E-04 -.135E-04 -.458E+02 -.203E+02 -.148E+03 0.518E+02 0.226E+02 0.145E+03 -.607E+01 -.238E+01 0.315E+01 0.595E-05 -.479E-05 -.353E-04 -.481E+02 0.164E+02 -.106E+03 0.541E+02 -.205E+02 0.104E+03 -.603E+01 0.417E+01 0.167E+01 0.414E-05 -.115E-04 -.135E-04 -.458E+02 -.203E+02 -.148E+03 0.518E+02 0.226E+02 0.145E+03 -.607E+01 -.238E+01 0.315E+01 0.595E-05 -.479E-05 -.353E-04 0.467E+02 0.159E+02 -.104E+03 -.527E+02 -.200E+02 0.102E+03 0.599E+01 0.417E+01 0.139E+01 0.394E-04 0.241E-04 -.164E-05 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.222E+01 0.331E+01 -.234E-04 -.186E-05 -.579E-04 0.467E+02 0.159E+02 -.104E+03 -.527E+02 -.200E+02 0.102E+03 0.599E+01 0.417E+01 0.139E+01 0.394E-04 0.241E-04 -.164E-05 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.222E+01 0.331E+01 -.234E-04 -.186E-05 -.579E-04 -.360E+01 -.125E+02 -.401E+02 0.474E+01 0.160E+02 0.350E+02 -.121E+01 -.359E+01 0.535E+01 -.511E-05 -.121E-04 0.378E-04 -.132E+02 0.680E+02 -.162E+03 0.134E+02 -.754E+02 0.160E+03 -.160E+00 0.751E+01 0.172E+01 -.890E-05 -.293E-04 -.485E-04 -.360E+01 -.125E+02 -.401E+02 0.474E+01 0.160E+02 0.350E+02 -.121E+01 -.359E+01 0.535E+01 -.511E-05 -.121E-04 0.378E-04 -.132E+02 0.680E+02 -.162E+03 0.134E+02 -.754E+02 0.160E+03 -.160E+00 0.751E+01 0.172E+01 -.890E-05 -.293E-04 -.485E-04 0.315E+02 -.710E+02 -.185E+03 -.349E+02 0.780E+02 0.184E+03 0.347E+01 -.727E+01 0.900E+00 0.854E-06 0.746E-05 -.106E-03 0.397E+02 0.106E+02 -.137E+01 -.462E+02 -.121E+02 -.295E+01 0.659E+01 0.150E+01 0.434E+01 0.686E-05 -.142E-05 0.219E-04 0.315E+02 -.710E+02 -.185E+03 -.349E+02 0.780E+02 0.184E+03 0.347E+01 -.727E+01 0.900E+00 0.854E-06 0.746E-05 -.106E-03 0.397E+02 0.106E+02 -.137E+01 -.462E+02 -.121E+02 -.295E+01 0.659E+01 0.150E+01 0.434E+01 0.686E-05 -.142E-05 0.219E-04 0.435E+02 0.397E+02 -.242E+03 -.474E+02 -.437E+02 0.247E+03 0.426E+01 0.431E+01 -.524E+01 0.328E-04 0.820E-05 -.176E-03 -.327E+02 0.198E+02 -.917E+01 0.390E+02 -.223E+02 0.527E+01 -.630E+01 0.258E+01 0.386E+01 -.232E-05 0.321E-05 0.247E-04 0.435E+02 0.397E+02 -.242E+03 -.474E+02 -.437E+02 0.247E+03 0.426E+01 0.431E+01 -.524E+01 0.328E-04 0.820E-05 -.176E-03 -.327E+02 0.198E+02 -.917E+01 0.390E+02 -.223E+02 0.527E+01 -.630E+01 0.258E+01 0.386E+01 -.232E-05 0.321E-05 0.247E-04 ----------------------------------------------------------------------------------------------- 0.889E+01 0.109E+02 0.187E+03 -.391E-12 0.117E-12 0.372E-11 -.889E+01 -.109E+02 -.187E+03 0.264E-02 -.241E-02 0.174E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.06672 -0.18478 15.18259 0.139453 0.002372 -0.025244 3.53852 4.76552 15.18259 0.139453 0.002372 -0.025244 6.80208 9.18055 21.22681 -0.011982 -0.059259 0.005482 3.19685 4.23026 21.22681 -0.011982 -0.059259 0.005482 3.17470 8.16914 18.99750 -0.063544 -0.143765 -0.176574 4.04191 1.44303 12.77978 0.226755 0.181721 -0.003346 6.77993 3.21885 18.99750 -0.063544 -0.143765 -0.176574 0.43668 6.39332 12.77978 0.226755 0.181721 -0.003346 0.80436 2.40079 18.84442 0.071494 0.047646 0.002289 6.56210 7.26074 12.27408 0.063678 -0.129507 0.004410 4.40959 7.35109 18.84442 0.071494 0.047646 0.002289 2.95687 2.31045 12.27408 0.063678 -0.129507 0.004410 3.16945 8.67473 20.48240 -0.004545 0.040718 0.077355 4.22459 0.19666 12.05943 -0.012229 -0.073270 0.087970 6.77469 3.72444 20.48240 -0.004545 0.040718 0.077355 0.61935 5.14695 12.05943 -0.012229 -0.073270 0.087970 3.15896 9.34863 18.16303 0.017288 -0.007212 0.051799 3.69305 1.06934 14.25387 0.006930 0.030369 0.091318 6.76419 4.39833 18.16303 0.017288 -0.007212 0.051799 0.08781 6.01963 14.25387 0.006930 0.030369 0.091318 1.99562 7.28599 18.82191 0.022836 0.092443 0.030077 5.32307 2.25037 12.84212 -0.133229 -0.133611 0.026013 5.60086 2.33570 18.82191 0.022836 0.092443 0.030077 1.71784 7.20067 12.84212 -0.133229 -0.133611 0.026013 1.25533 0.63303 16.61072 0.011619 -0.000266 0.028757 5.64636 8.67749 14.14840 0.021165 -0.029870 -0.224081 4.86056 5.58332 16.61072 0.011619 -0.000266 0.028757 2.04113 3.72720 14.14840 0.021165 -0.029870 -0.224081 1.91279 4.97888 16.58704 -0.028624 0.153179 -0.005055 5.02145 4.64816 13.86482 -0.196945 -0.029092 0.029434 5.51803 0.02859 16.58704 -0.028624 0.153179 -0.005055 1.41622 9.59845 13.86482 -0.196945 -0.029092 0.029434 0.69196 7.79025 15.96950 -0.087364 -0.289240 -0.296721 6.88296 1.88161 14.79518 -0.089106 0.027574 -0.204502 4.29719 2.83995 15.96950 -0.087364 -0.289240 -0.296721 3.27773 6.83190 14.79518 -0.089106 0.027574 -0.204502 1.16280 0.61111 20.72532 -0.008711 -0.061164 -0.085563 1.08989 7.83487 21.92684 0.047356 -0.005048 -0.011204 4.76803 5.56140 20.72532 -0.008711 -0.061164 -0.085563 4.69512 2.88457 21.92684 0.047356 -0.005048 -0.011204 1.59385 5.49416 20.61993 0.039571 0.038753 -0.234155 1.68575 2.99074 22.02631 -0.108028 -0.100901 -0.091398 5.19909 0.54386 20.61993 0.039571 0.038753 -0.234155 5.29098 7.94103 22.02631 -0.108028 -0.100901 -0.091398 3.02408 5.29091 23.09387 -0.426670 -0.051805 0.311726 3.23470 3.39879 19.39409 -0.046813 -0.004545 -0.029708 6.62932 0.34062 23.09387 -0.426670 -0.051805 0.311726 6.83994 8.34908 19.39409 -0.046813 -0.004545 -0.029708 1.06993 1.39503 17.18567 -0.084271 0.046932 -0.032387 6.04096 8.08211 13.36820 -0.081858 0.076912 0.155615 4.67517 6.34532 17.18567 -0.084271 0.046932 -0.032387 2.43572 3.13181 13.36820 -0.081858 0.076912 0.155615 1.98231 0.14270 17.04258 -0.013688 -0.063705 -0.009781 5.02666 9.25336 13.63295 0.037447 -0.003630 -0.111906 5.58755 5.09299 17.04258 -0.013688 -0.063705 -0.009781 1.42142 4.30306 13.63295 0.037447 -0.003630 -0.111906 1.21967 4.57924 16.02092 -0.025074 0.038569 0.000111 5.86839 5.15906 13.96058 0.060105 0.009807 0.030617 4.82490 9.52953 16.02092 -0.025074 0.038569 0.000111 2.26316 0.20877 13.96058 0.060105 0.009807 0.030617 1.62380 5.91769 16.66820 0.033814 -0.146394 -0.025251 5.16225 3.84841 13.28232 0.049196 0.035471 0.010196 5.22904 0.96740 16.66820 0.033814 -0.146394 -0.025251 1.55701 8.79871 13.28232 0.049196 0.035471 0.010196 1.62776 7.84996 15.66339 -0.054904 0.054040 0.043703 6.27737 1.99087 13.94356 0.136110 0.026987 0.152528 5.23299 2.89966 15.66339 -0.054904 0.054040 0.043703 2.67213 6.94116 13.94356 0.136110 0.026987 0.152528 0.33820 7.07078 15.26772 0.072856 0.255226 0.212061 0.52440 2.32408 14.56513 -0.117076 -0.033988 0.008971 3.94344 2.12048 15.26772 0.072856 0.255226 0.212061 4.12963 7.27438 14.56513 -0.117076 -0.033988 0.008971 1.00252 1.20883 19.91951 0.022187 -0.003993 0.094400 1.01164 6.92762 21.52353 -0.011179 0.046933 -0.006213 4.60776 6.15912 19.91951 0.022187 -0.003993 0.094400 4.61687 1.97733 21.52353 -0.011179 0.046933 -0.006213 1.95845 0.05758 20.49260 -0.044622 0.044804 0.083501 1.92764 8.15481 21.47521 -0.076802 -0.034408 0.050946 5.56369 5.00787 20.49260 -0.044622 0.044804 0.083501 5.53287 3.20451 21.47521 -0.076802 -0.034408 0.050946 0.79288 4.93282 20.42176 0.068030 0.089441 0.035222 0.84284 3.27652 21.57346 0.097487 -0.092990 0.028526 4.39812 -0.01747 20.42176 0.068030 0.089441 0.035222 4.44808 8.22681 21.57346 0.097487 -0.092990 0.028526 1.77512 6.05966 19.78593 -0.058810 -0.072733 0.214224 1.70010 2.02509 21.79120 0.027282 0.145618 -0.008209 5.38035 1.10937 19.78593 -0.058810 -0.072733 0.214224 5.30533 6.97538 21.79120 0.027282 0.145618 -0.008209 2.58178 6.16437 22.99569 0.099428 -0.293700 0.105326 2.43153 3.20784 18.85707 0.014454 0.030254 0.050044 6.18702 1.21408 22.99569 0.099428 -0.293700 0.105326 6.03677 8.15813 18.85707 0.014454 0.030254 0.050044 -1.12872 -0.16930 23.73896 0.369469 0.333460 -0.429582 0.42297 8.01873 18.90441 0.030066 0.014865 -0.011741 2.47651 4.78100 23.73896 0.369469 0.333460 -0.429582 4.02820 3.06844 18.90441 0.030066 0.014865 -0.011741 ----------------------------------------------------------------------------------- total drift: 0.004336 -0.000097 0.005486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8666707287 eV energy without entropy= -504.8666707287 energy(sigma->0) = -504.86667073 d Force =-0.1516210E-02[-0.122E-01, 0.918E-02] d Energy =-0.2779202E-04-0.149E-02 d Force =-0.2316230E+03[-0.230E+03,-0.234E+03] d Ewald =-0.2316155E+03-0.750E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1073773E+00 (-0.5652567E+01) number of electron 320.0000006 magnetization augmentation part 24.2625446 magnetization free energy = -0.499357841573E+03 energy without entropy= -0.499357841573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1219527E+00 (-0.1285496E+00) number of electron 320.0000006 magnetization augmentation part 24.2737492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.499479794263E+03 energy without entropy= -0.499479794263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5434656E-02 (-0.2489503E-02) number of electron 320.0000006 magnetization augmentation part 24.2602113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 0.9996 1.6856 free energy = -0.499474359607E+03 energy without entropy= -0.499474359607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8181963E-03 (-0.1905696E-02) number of electron 320.0000006 magnetization augmentation part 24.2552962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 1.9281 1.0312 1.0312 free energy = -0.499473541411E+03 energy without entropy= -0.499473541411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5267629E-04 (-0.4141288E-03) number of electron 320.0000006 magnetization augmentation part 24.2581388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 2.3147 0.9284 1.0275 1.0275 free energy = -0.499473488735E+03 energy without entropy= -0.499473488735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9532338E-04 (-0.5220285E-04) number of electron 320.0000006 magnetization augmentation part 24.2577529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.3878 1.5949 0.9901 0.9951 0.9951 free energy = -0.499473584058E+03 energy without entropy= -0.499473584058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3523226E-04 (-0.6937931E-05) number of electron 320.0000006 magnetization augmentation part 24.2579351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.6448 2.0656 1.0584 0.9144 0.9799 0.9799 free energy = -0.499473619290E+03 energy without entropy= -0.499473619290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3755481E-04 (-0.1840674E-05) number of electron 320.0000006 magnetization augmentation part 24.2577938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.5695 2.0973 1.1623 1.1623 0.9134 0.9639 0.9639 free energy = -0.499473656845E+03 energy without entropy= -0.499473656845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2230114E-04 (-0.3648618E-06) number of electron 320.0000006 magnetization augmentation part 24.2577971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.7116 2.4458 1.3966 1.3966 0.9869 0.9869 0.9152 0.9152 free energy = -0.499473679146E+03 energy without entropy= -0.499473679146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3517052E-04 (-0.3699039E-06) number of electron 320.0000006 magnetization augmentation part 24.2578052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 2.7997 2.4961 1.7414 0.9684 0.9684 1.1718 0.9945 0.9945 0.8151 free energy = -0.499473714317E+03 energy without entropy= -0.499473714317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1588495E-04 (-0.2020408E-06) number of electron 320.0000006 magnetization augmentation part 24.2578187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 3.0912 2.5449 1.5880 1.2995 1.0208 1.0208 1.0840 1.0840 0.8165 0.8165 free energy = -0.499473730202E+03 energy without entropy= -0.499473730202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2183516E-04 (-0.1525300E-06) number of electron 320.0000006 magnetization augmentation part 24.2578087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 3.1391 2.5542 1.7523 1.7523 1.0720 1.0720 0.9225 0.9225 1.0638 0.8897 0.7830 free energy = -0.499473752037E+03 energy without entropy= -0.499473752037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1169942E-04 (-0.9178803E-07) number of electron 320.0000006 magnetization augmentation part 24.2578142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 3.9383 2.5701 1.8520 1.8520 1.2258 1.2258 0.9798 0.9798 1.0109 0.9641 0.9210 0.7198 free energy = -0.499473763736E+03 energy without entropy= -0.499473763736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1308026E-04 (-0.8217893E-07) number of electron 320.0000006 magnetization augmentation part 24.2578071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 5.3792 2.6064 2.3820 1.5293 1.5293 1.1873 1.1873 0.9742 0.9742 0.9509 0.9509 0.8603 0.6983 free energy = -0.499473776816E+03 energy without entropy= -0.499473776816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 454( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8433475E-05 (-0.5751667E-07) number of electron 320.0000006 magnetization augmentation part 24.2578071 magnetization free energy = -0.499473785250E+03 energy without entropy= -0.499473785250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6976 2 -41.6976 3 -44.7212 4 -44.7212 5-100.1335 6 -96.3507 7-100.1335 8 -96.3507 9 -79.8819 10 -75.9811 11 -79.8819 12 -75.9811 13 -80.2719 14 -75.7289 15 -80.2719 16 -75.7289 17 -79.4661 18 -76.3826 19 -79.4661 20 -76.3826 21 -79.8115 22 -76.1999 23 -79.8115 24 -76.1999 25 -78.5060 26 -77.1844 27 -78.5060 28 -77.1844 29 -78.5817 30 -76.7470 31 -78.5817 32 -76.7470 33 -77.5125 34 -77.3655 35 -77.5125 36 -77.3655 37 -80.7977 38 -80.6930 39 -80.7977 40 -80.6930 41 -80.7157 42 -80.6919 43 -80.7157 44 -80.6919 45 -81.4788 46 -79.9553 47 -81.4788 48 -79.9553 49 -42.4911 50 -39.4448 51 -42.4911 52 -39.4448 53 -42.2535 54 -40.6744 55 -42.2535 56 -40.6744 57 -42.2719 58 -40.1020 59 -42.2719 60 -40.1020 61 -42.1690 62 -39.9278 63 -42.1690 64 -39.9278 65 -41.4036 66 -39.7447 67 -41.4036 68 -39.7447 69 -39.8662 70 -41.0587 71 -39.8662 72 -41.0587 73 -43.6594 74 -44.1569 75 -43.6594 76 -44.1569 77 -44.2021 78 -44.0342 79 -44.2021 80 -44.0342 81 -44.1154 82 -44.1298 83 -44.1154 84 -44.1298 85 -43.4599 86 -44.1423 87 -43.4599 88 -44.1423 89 -45.1927 90 -43.3773 91 -45.1927 92 -43.3773 93 -45.1921 94 -43.2526 95 -45.1921 96 -43.2526 E-fermi : -1.9808 XC(G=0): -4.2276 alpha+bet : -3.1374 Fermi energy: -1.9808104512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5965 2.00000 2 -28.5781 2.00000 3 -26.1375 2.00000 4 -26.1178 2.00000 5 -25.7079 2.00000 6 -25.6186 2.00000 7 -25.5231 2.00000 8 -25.4624 2.00000 9 -25.4478 2.00000 10 -25.2199 2.00000 11 -25.0872 2.00000 12 -25.0514 2.00000 13 -24.7891 2.00000 14 -24.7669 2.00000 15 -24.6758 2.00000 16 -24.6644 2.00000 17 -24.4205 2.00000 18 -24.4159 2.00000 19 -24.3917 2.00000 20 -24.3581 2.00000 21 -24.2313 2.00000 22 -24.1261 2.00000 23 -23.3395 2.00000 24 -23.3154 2.00000 25 -23.2329 2.00000 26 -23.2323 2.00000 27 -22.1371 2.00000 28 -22.1366 2.00000 29 -21.8673 2.00000 30 -21.8649 2.00000 31 -21.7677 2.00000 32 -21.6699 2.00000 33 -21.4583 2.00000 34 -21.3308 2.00000 35 -20.7435 2.00000 36 -20.6345 2.00000 37 -20.5413 2.00000 38 -20.5165 2.00000 39 -20.4164 2.00000 40 -20.3383 2.00000 41 -14.8939 2.00000 42 -14.5218 2.00000 43 -13.9843 2.00000 44 -13.9183 2.00000 45 -13.8454 2.00000 46 -13.7608 2.00000 47 -13.4929 2.00000 48 -13.1997 2.00000 49 -12.9385 2.00000 50 -12.8502 2.00000 51 -12.8320 2.00000 52 -12.8218 2.00000 53 -12.6317 2.00000 54 -12.5963 2.00000 55 -12.0538 2.00000 56 -11.9143 2.00000 57 -11.8686 2.00000 58 -11.6771 2.00000 59 -11.6354 2.00000 60 -11.2791 2.00000 61 -11.1852 2.00000 62 -11.1552 2.00000 63 -11.1544 2.00000 64 -11.0055 2.00000 65 -10.9149 2.00000 66 -10.9095 2.00000 67 -10.7664 2.00000 68 -10.6598 2.00000 69 -10.5590 2.00000 70 -10.5389 2.00000 71 -10.3674 2.00000 72 -10.3310 2.00000 73 -10.2399 2.00000 74 -10.1169 2.00000 75 -10.0909 2.00000 76 -10.0345 2.00000 77 -10.0222 2.00000 78 -9.8314 2.00000 79 -9.7965 2.00000 80 -9.7952 2.00000 81 -9.6903 2.00000 82 -9.6605 2.00000 83 -9.5846 2.00000 84 -9.4738 2.00000 85 -9.2108 2.00000 86 -8.8943 2.00000 87 -8.8669 2.00000 88 -8.6834 2.00000 89 -8.5692 2.00000 90 -8.5309 2.00000 91 -8.4833 2.00000 92 -8.3933 2.00000 93 -8.3837 2.00000 94 -8.3644 2.00000 95 -8.2787 2.00000 96 -8.2542 2.00000 97 -8.1625 2.00000 98 -8.1619 2.00000 99 -8.0559 2.00000 100 -8.0238 2.00000 101 -8.0034 2.00000 102 -7.9586 2.00000 103 -7.9398 2.00000 104 -7.9191 2.00000 105 -7.8804 2.00000 106 -7.8629 2.00000 107 -7.7987 2.00000 108 -7.7874 2.00000 109 -7.7460 2.00000 110 -7.5950 2.00000 111 -7.5880 2.00000 112 -7.5738 2.00000 113 -7.5332 2.00000 114 -7.4258 2.00000 115 -7.3911 2.00000 116 -7.1592 2.00000 117 -7.0355 2.00000 118 -6.9081 2.00000 119 -6.8945 2.00000 120 -6.8402 2.00000 121 -6.7650 2.00000 122 -6.7253 2.00000 123 -6.6395 2.00000 124 -6.6225 2.00000 125 -6.4321 2.00000 126 -6.4251 2.00000 127 -6.3040 2.00000 128 -6.2880 2.00000 129 -6.2368 2.00000 130 -6.2278 2.00000 131 -6.0909 2.00000 132 -6.0317 2.00000 133 -5.5154 2.00000 134 -5.4424 2.00000 135 -5.3473 2.00000 136 -5.2615 2.00000 137 -5.1545 2.00000 138 -5.0611 2.00000 139 -4.9993 2.00000 140 -4.8122 2.00000 141 -4.6648 2.00000 142 -4.6374 2.00000 143 -4.5634 2.00000 144 -4.4440 2.00000 145 -4.4369 2.00000 146 -4.3903 2.00000 147 -4.1509 2.00000 148 -4.1211 2.00000 149 -4.1143 2.00000 150 -4.0678 2.00000 151 -3.9824 2.00000 152 -3.9740 2.00000 153 -3.6513 2.00000 154 -3.5565 2.00000 155 -2.6881 2.00000 156 -2.6478 2.00000 157 -2.5587 2.00000 158 -2.4464 2.00000 159 -2.2743 2.00000 160 -2.2665 2.00000 161 -1.3742 0.00000 162 -0.0748 0.00000 163 0.1354 0.00000 164 0.5489 0.00000 165 1.1312 0.00000 166 1.3511 0.00000 167 1.8218 0.00000 168 1.8577 0.00000 169 1.9523 0.00000 170 2.0451 0.00000 171 2.1261 0.00000 172 2.2911 0.00000 173 2.4697 0.00000 174 2.4816 0.00000 175 2.6346 0.00000 176 2.7757 0.00000 177 2.8714 0.00000 178 2.8742 0.00000 179 2.9388 0.00000 180 3.0407 0.00000 181 3.0448 0.00000 182 3.1862 0.00000 183 3.2622 0.00000 184 3.3410 0.00000 185 3.3764 0.00000 186 3.4825 0.00000 187 3.6436 0.00000 188 3.7583 0.00000 189 3.7964 0.00000 190 3.8027 0.00000 191 3.8710 0.00000 192 4.0354 0.00000 193 4.0883 0.00000 194 4.1163 0.00000 195 4.2118 0.00000 196 4.2220 0.00000 197 4.2498 0.00000 198 4.4252 0.00000 199 4.4649 0.00000 200 4.5813 0.00000 201 4.8080 0.00000 202 4.9874 0.00000 203 5.0382 0.00000 204 5.1104 0.00000 205 5.1193 0.00000 206 5.1387 0.00000 207 5.2286 0.00000 208 5.2436 0.00000 209 5.3540 0.00000 210 5.3705 0.00000 211 5.4066 0.00000 212 5.4385 0.00000 213 5.4933 0.00000 214 5.5329 0.00000 215 5.5756 0.00000 216 5.6241 0.00000 217 5.6804 0.00000 218 5.7510 0.00000 219 5.7525 0.00000 220 5.7850 0.00000 221 5.8016 0.00000 222 5.9042 0.00000 223 6.0085 0.00000 224 6.0123 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5900 2.00000 2 -28.5807 2.00000 3 -26.1314 2.00000 4 -26.1215 2.00000 5 -25.6938 2.00000 6 -25.6527 2.00000 7 -25.4998 2.00000 8 -25.4644 2.00000 9 -25.4099 2.00000 10 -25.2896 2.00000 11 -25.0871 2.00000 12 -25.0686 2.00000 13 -24.7829 2.00000 14 -24.7718 2.00000 15 -24.7097 2.00000 16 -24.6988 2.00000 17 -24.4960 2.00000 18 -24.4768 2.00000 19 -24.2767 2.00000 20 -24.2457 2.00000 21 -24.1981 2.00000 22 -24.1202 2.00000 23 -23.3348 2.00000 24 -23.3227 2.00000 25 -23.2324 2.00000 26 -23.2323 2.00000 27 -22.1324 2.00000 28 -22.1313 2.00000 29 -21.9197 2.00000 30 -21.9120 2.00000 31 -21.7079 2.00000 32 -21.6608 2.00000 33 -21.4109 2.00000 34 -21.3505 2.00000 35 -20.7116 2.00000 36 -20.6540 2.00000 37 -20.5468 2.00000 38 -20.5362 2.00000 39 -20.3942 2.00000 40 -20.3559 2.00000 41 -14.8606 2.00000 42 -14.6902 2.00000 43 -13.9754 2.00000 44 -13.9347 2.00000 45 -13.8481 2.00000 46 -13.8002 2.00000 47 -13.3580 2.00000 48 -13.2667 2.00000 49 -13.1042 2.00000 50 -13.0838 2.00000 51 -12.8052 2.00000 52 -12.7860 2.00000 53 -12.5775 2.00000 54 -12.5138 2.00000 55 -11.9957 2.00000 56 -11.9851 2.00000 57 -11.6422 2.00000 58 -11.5432 2.00000 59 -11.5305 2.00000 60 -11.3167 2.00000 61 -11.1835 2.00000 62 -11.1591 2.00000 63 -11.0994 2.00000 64 -11.0053 2.00000 65 -10.9440 2.00000 66 -10.9282 2.00000 67 -10.7948 2.00000 68 -10.6531 2.00000 69 -10.5152 2.00000 70 -10.4943 2.00000 71 -10.2894 2.00000 72 -10.2763 2.00000 73 -10.1487 2.00000 74 -10.1063 2.00000 75 -10.0915 2.00000 76 -10.0776 2.00000 77 -10.0624 2.00000 78 -9.9808 2.00000 79 -9.7691 2.00000 80 -9.7608 2.00000 81 -9.7027 2.00000 82 -9.6407 2.00000 83 -9.5395 2.00000 84 -9.4693 2.00000 85 -9.1771 2.00000 86 -8.9786 2.00000 87 -8.8491 2.00000 88 -8.7252 2.00000 89 -8.6145 2.00000 90 -8.5664 2.00000 91 -8.3979 2.00000 92 -8.3693 2.00000 93 -8.3474 2.00000 94 -8.3411 2.00000 95 -8.2630 2.00000 96 -8.2561 2.00000 97 -8.2088 2.00000 98 -8.1273 2.00000 99 -8.0822 2.00000 100 -8.0600 2.00000 101 -8.0437 2.00000 102 -8.0201 2.00000 103 -8.0095 2.00000 104 -7.9897 2.00000 105 -7.8890 2.00000 106 -7.8357 2.00000 107 -7.8010 2.00000 108 -7.7099 2.00000 109 -7.6797 2.00000 110 -7.6684 2.00000 111 -7.5944 2.00000 112 -7.5907 2.00000 113 -7.5533 2.00000 114 -7.5410 2.00000 115 -7.3272 2.00000 116 -7.2332 2.00000 117 -6.9717 2.00000 118 -6.9674 2.00000 119 -6.8712 2.00000 120 -6.8005 2.00000 121 -6.7779 2.00000 122 -6.7565 2.00000 123 -6.5715 2.00000 124 -6.5499 2.00000 125 -6.4455 2.00000 126 -6.4151 2.00000 127 -6.3640 2.00000 128 -6.2867 2.00000 129 -6.2600 2.00000 130 -6.2358 2.00000 131 -6.1467 2.00000 132 -6.1245 2.00000 133 -5.5378 2.00000 134 -5.4916 2.00000 135 -5.3372 2.00000 136 -5.2751 2.00000 137 -5.0941 2.00000 138 -5.0514 2.00000 139 -4.9401 2.00000 140 -4.8692 2.00000 141 -4.6627 2.00000 142 -4.6462 2.00000 143 -4.5265 2.00000 144 -4.4832 2.00000 145 -4.4577 2.00000 146 -4.4316 2.00000 147 -4.1747 2.00000 148 -4.1730 2.00000 149 -4.0766 2.00000 150 -4.0325 2.00000 151 -3.9859 2.00000 152 -3.9797 2.00000 153 -3.6228 2.00000 154 -3.5739 2.00000 155 -2.6648 2.00000 156 -2.6466 2.00000 157 -2.5295 2.00000 158 -2.4733 2.00000 159 -2.2782 2.00000 160 -2.2751 2.00000 161 -0.9963 0.00000 162 -0.2345 0.00000 163 0.4701 0.00000 164 0.6579 0.00000 165 0.8557 0.00000 166 1.3799 0.00000 167 1.5206 0.00000 168 1.7236 0.00000 169 1.8774 0.00000 170 2.0888 0.00000 171 2.2085 0.00000 172 2.3800 0.00000 173 2.4650 0.00000 174 2.5498 0.00000 175 2.6003 0.00000 176 2.6788 0.00000 177 2.8528 0.00000 178 2.9684 0.00000 179 3.0133 0.00000 180 3.0973 0.00000 181 3.1145 0.00000 182 3.1795 0.00000 183 3.3408 0.00000 184 3.3518 0.00000 185 3.4427 0.00000 186 3.4978 0.00000 187 3.5264 0.00000 188 3.5515 0.00000 189 3.7278 0.00000 190 3.8976 0.00000 191 3.9758 0.00000 192 4.0235 0.00000 193 4.1951 0.00000 194 4.2749 0.00000 195 4.3086 0.00000 196 4.3865 0.00000 197 4.4021 0.00000 198 4.4575 0.00000 199 4.5754 0.00000 200 4.6407 0.00000 201 4.7109 0.00000 202 4.7972 0.00000 203 4.8679 0.00000 204 4.9839 0.00000 205 5.0187 0.00000 206 5.1031 0.00000 207 5.1401 0.00000 208 5.2125 0.00000 209 5.2488 0.00000 210 5.2938 0.00000 211 5.3450 0.00000 212 5.3829 0.00000 213 5.5203 0.00000 214 5.5339 0.00000 215 5.6547 0.00000 216 5.6648 0.00000 217 5.7432 0.00000 218 5.7873 0.00000 219 5.8054 0.00000 220 5.8090 0.00000 221 5.8614 0.00000 222 5.8678 0.00000 223 5.9574 0.00000 224 6.0246 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5874 2.00000 2 -28.5874 2.00000 3 -26.1272 2.00000 4 -26.1272 2.00000 5 -25.6608 2.00000 6 -25.6608 2.00000 7 -25.5482 2.00000 8 -25.5482 2.00000 9 -25.2492 2.00000 10 -25.2492 2.00000 11 -25.1081 2.00000 12 -25.1081 2.00000 13 -24.7781 2.00000 14 -24.7781 2.00000 15 -24.6678 2.00000 16 -24.6678 2.00000 17 -24.4177 2.00000 18 -24.4177 2.00000 19 -24.3747 2.00000 20 -24.3747 2.00000 21 -24.1745 2.00000 22 -24.1745 2.00000 23 -23.3275 2.00000 24 -23.3275 2.00000 25 -23.2330 2.00000 26 -23.2330 2.00000 27 -22.1369 2.00000 28 -22.1369 2.00000 29 -21.8665 2.00000 30 -21.8665 2.00000 31 -21.7198 2.00000 32 -21.7198 2.00000 33 -21.3991 2.00000 34 -21.3991 2.00000 35 -20.6858 2.00000 36 -20.6858 2.00000 37 -20.5243 2.00000 38 -20.5243 2.00000 39 -20.3789 2.00000 40 -20.3789 2.00000 41 -14.7547 2.00000 42 -14.7547 2.00000 43 -13.9288 2.00000 44 -13.9288 2.00000 45 -13.6499 2.00000 46 -13.6499 2.00000 47 -13.4937 2.00000 48 -13.4937 2.00000 49 -12.9050 2.00000 50 -12.9050 2.00000 51 -12.8015 2.00000 52 -12.8015 2.00000 53 -12.6650 2.00000 54 -12.6650 2.00000 55 -11.9367 2.00000 56 -11.9367 2.00000 57 -11.7089 2.00000 58 -11.7089 2.00000 59 -11.5264 2.00000 60 -11.5264 2.00000 61 -11.1767 2.00000 62 -11.1767 2.00000 63 -11.0626 2.00000 64 -11.0626 2.00000 65 -10.9117 2.00000 66 -10.9117 2.00000 67 -10.7719 2.00000 68 -10.7719 2.00000 69 -10.5245 2.00000 70 -10.5245 2.00000 71 -10.3461 2.00000 72 -10.3461 2.00000 73 -10.1384 2.00000 74 -10.1384 2.00000 75 -10.0946 2.00000 76 -10.0946 2.00000 77 -9.8463 2.00000 78 -9.8463 2.00000 79 -9.8129 2.00000 80 -9.8129 2.00000 81 -9.7328 2.00000 82 -9.7328 2.00000 83 -9.5333 2.00000 84 -9.5333 2.00000 85 -9.0609 2.00000 86 -9.0609 2.00000 87 -8.7205 2.00000 88 -8.7205 2.00000 89 -8.5512 2.00000 90 -8.5512 2.00000 91 -8.4649 2.00000 92 -8.4649 2.00000 93 -8.3139 2.00000 94 -8.3139 2.00000 95 -8.2959 2.00000 96 -8.2959 2.00000 97 -8.1576 2.00000 98 -8.1576 2.00000 99 -8.0337 2.00000 100 -8.0337 2.00000 101 -8.0152 2.00000 102 -8.0152 2.00000 103 -7.8839 2.00000 104 -7.8839 2.00000 105 -7.8445 2.00000 106 -7.8445 2.00000 107 -7.7842 2.00000 108 -7.7842 2.00000 109 -7.7543 2.00000 110 -7.7543 2.00000 111 -7.5597 2.00000 112 -7.5597 2.00000 113 -7.5342 2.00000 114 -7.5342 2.00000 115 -7.2786 2.00000 116 -7.2786 2.00000 117 -6.9711 2.00000 118 -6.9711 2.00000 119 -6.9149 2.00000 120 -6.9149 2.00000 121 -6.7502 2.00000 122 -6.7502 2.00000 123 -6.5350 2.00000 124 -6.5350 2.00000 125 -6.3973 2.00000 126 -6.3973 2.00000 127 -6.3158 2.00000 128 -6.3158 2.00000 129 -6.2595 2.00000 130 -6.2595 2.00000 131 -6.0688 2.00000 132 -6.0688 2.00000 133 -5.4612 2.00000 134 -5.4612 2.00000 135 -5.3064 2.00000 136 -5.3064 2.00000 137 -5.1128 2.00000 138 -5.1128 2.00000 139 -4.8936 2.00000 140 -4.8936 2.00000 141 -4.6271 2.00000 142 -4.6271 2.00000 143 -4.5036 2.00000 144 -4.5036 2.00000 145 -4.4491 2.00000 146 -4.4491 2.00000 147 -4.1621 2.00000 148 -4.1621 2.00000 149 -4.0528 2.00000 150 -4.0528 2.00000 151 -3.9996 2.00000 152 -3.9996 2.00000 153 -3.6038 2.00000 154 -3.6038 2.00000 155 -2.6605 2.00000 156 -2.6605 2.00000 157 -2.5030 2.00000 158 -2.5030 2.00000 159 -2.2756 2.00000 160 -2.2756 2.00000 161 -0.9161 0.00000 162 -0.9161 0.00000 163 0.5287 0.00000 164 0.5287 0.00000 165 1.3860 0.00000 166 1.3860 0.00000 167 1.6543 0.00000 168 1.6543 0.00000 169 2.0020 0.00000 170 2.0020 0.00000 171 2.2837 0.00000 172 2.2837 0.00000 173 2.5928 0.00000 174 2.5928 0.00000 175 2.6244 0.00000 176 2.6244 0.00000 177 2.8688 0.00000 178 2.8688 0.00000 179 2.9829 0.00000 180 2.9829 0.00000 181 3.1179 0.00000 182 3.1179 0.00000 183 3.2385 0.00000 184 3.2385 0.00000 185 3.4342 0.00000 186 3.4342 0.00000 187 3.5848 0.00000 188 3.5848 0.00000 189 3.7750 0.00000 190 3.7750 0.00000 191 3.9098 0.00000 192 3.9098 0.00000 193 4.3045 0.00000 194 4.3045 0.00000 195 4.3787 0.00000 196 4.3787 0.00000 197 4.4415 0.00000 198 4.4415 0.00000 199 4.6061 0.00000 200 4.6061 0.00000 201 4.8336 0.00000 202 4.8336 0.00000 203 4.9093 0.00000 204 4.9093 0.00000 205 4.9871 0.00000 206 4.9871 0.00000 207 5.1750 0.00000 208 5.1750 0.00000 209 5.3027 0.00000 210 5.3027 0.00000 211 5.4297 0.00000 212 5.4297 0.00000 213 5.4919 0.00000 214 5.4919 0.00000 215 5.5707 0.00000 216 5.5707 0.00000 217 5.7559 0.00000 218 5.7559 0.00000 219 5.8570 0.00000 220 5.8570 0.00000 221 5.9425 0.00000 222 5.9425 0.00000 223 6.0537 0.00000 224 6.0537 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5856 2.00000 2 -28.5851 2.00000 3 -26.1268 2.00000 4 -26.1249 2.00000 5 -25.6607 2.00000 6 -25.6426 2.00000 7 -25.5739 2.00000 8 -25.5578 2.00000 9 -25.2435 2.00000 10 -25.2259 2.00000 11 -25.1522 2.00000 12 -25.1030 2.00000 13 -24.7790 2.00000 14 -24.7756 2.00000 15 -24.7228 2.00000 16 -24.7088 2.00000 17 -24.4932 2.00000 18 -24.4725 2.00000 19 -24.2663 2.00000 20 -24.2595 2.00000 21 -24.1541 2.00000 22 -24.1522 2.00000 23 -23.3324 2.00000 24 -23.3243 2.00000 25 -23.2354 2.00000 26 -23.2304 2.00000 27 -22.1323 2.00000 28 -22.1321 2.00000 29 -21.9291 2.00000 30 -21.9099 2.00000 31 -21.7011 2.00000 32 -21.6504 2.00000 33 -21.4092 2.00000 34 -21.3602 2.00000 35 -20.7250 2.00000 36 -20.6422 2.00000 37 -20.5470 2.00000 38 -20.5351 2.00000 39 -20.4039 2.00000 40 -20.3466 2.00000 41 -14.7947 2.00000 42 -14.7918 2.00000 43 -13.9348 2.00000 44 -13.9321 2.00000 45 -13.7534 2.00000 46 -13.7430 2.00000 47 -13.4304 2.00000 48 -13.4088 2.00000 49 -13.1056 2.00000 50 -13.0702 2.00000 51 -12.8108 2.00000 52 -12.8078 2.00000 53 -12.5689 2.00000 54 -12.5312 2.00000 55 -11.9040 2.00000 56 -11.8084 2.00000 57 -11.7107 2.00000 58 -11.7045 2.00000 59 -11.4926 2.00000 60 -11.3154 2.00000 61 -11.2212 2.00000 62 -11.1207 2.00000 63 -11.0617 2.00000 64 -11.0601 2.00000 65 -10.9481 2.00000 66 -10.8959 2.00000 67 -10.8233 2.00000 68 -10.6828 2.00000 69 -10.5712 2.00000 70 -10.3779 2.00000 71 -10.3182 2.00000 72 -10.1940 2.00000 73 -10.1426 2.00000 74 -10.1362 2.00000 75 -10.0894 2.00000 76 -10.0774 2.00000 77 -10.0200 2.00000 78 -9.9907 2.00000 79 -9.7550 2.00000 80 -9.7454 2.00000 81 -9.7395 2.00000 82 -9.6768 2.00000 83 -9.5487 2.00000 84 -9.4791 2.00000 85 -9.1297 2.00000 86 -9.1227 2.00000 87 -8.7695 2.00000 88 -8.7644 2.00000 89 -8.6547 2.00000 90 -8.5900 2.00000 91 -8.3807 2.00000 92 -8.3719 2.00000 93 -8.3333 2.00000 94 -8.2985 2.00000 95 -8.2788 2.00000 96 -8.2673 2.00000 97 -8.2024 2.00000 98 -8.1627 2.00000 99 -8.1176 2.00000 100 -8.1071 2.00000 101 -8.0219 2.00000 102 -8.0014 2.00000 103 -7.9106 2.00000 104 -7.8870 2.00000 105 -7.8629 2.00000 106 -7.8100 2.00000 107 -7.8076 2.00000 108 -7.7007 2.00000 109 -7.6988 2.00000 110 -7.6525 2.00000 111 -7.6301 2.00000 112 -7.5959 2.00000 113 -7.5597 2.00000 114 -7.5132 2.00000 115 -7.3656 2.00000 116 -7.2065 2.00000 117 -7.0790 2.00000 118 -6.9769 2.00000 119 -6.8897 2.00000 120 -6.7969 2.00000 121 -6.7731 2.00000 122 -6.7457 2.00000 123 -6.5795 2.00000 124 -6.4916 2.00000 125 -6.4638 2.00000 126 -6.4004 2.00000 127 -6.3889 2.00000 128 -6.3141 2.00000 129 -6.2495 2.00000 130 -6.2387 2.00000 131 -6.1359 2.00000 132 -6.1256 2.00000 133 -5.5579 2.00000 134 -5.4620 2.00000 135 -5.3292 2.00000 136 -5.2630 2.00000 137 -5.0782 2.00000 138 -5.0732 2.00000 139 -4.9501 2.00000 140 -4.8801 2.00000 141 -4.6488 2.00000 142 -4.6328 2.00000 143 -4.5435 2.00000 144 -4.5100 2.00000 145 -4.4676 2.00000 146 -4.4126 2.00000 147 -4.1585 2.00000 148 -4.1554 2.00000 149 -4.0882 2.00000 150 -4.0486 2.00000 151 -3.9970 2.00000 152 -3.9696 2.00000 153 -3.6241 2.00000 154 -3.5662 2.00000 155 -2.6627 2.00000 156 -2.6518 2.00000 157 -2.5509 2.00000 158 -2.4488 2.00000 159 -2.2941 2.00000 160 -2.2562 2.00000 161 -0.6355 0.00000 162 -0.6226 0.00000 163 0.3609 0.00000 164 0.4812 0.00000 165 1.0863 0.00000 166 1.1393 0.00000 167 1.6724 0.00000 168 1.8253 0.00000 169 2.0536 0.00000 170 2.1046 0.00000 171 2.2478 0.00000 172 2.3983 0.00000 173 2.4896 0.00000 174 2.5325 0.00000 175 2.7462 0.00000 176 2.7546 0.00000 177 2.8068 0.00000 178 2.9211 0.00000 179 3.0561 0.00000 180 3.1182 0.00000 181 3.1362 0.00000 182 3.1908 0.00000 183 3.2977 0.00000 184 3.3425 0.00000 185 3.4137 0.00000 186 3.5285 0.00000 187 3.5335 0.00000 188 3.6123 0.00000 189 3.6536 0.00000 190 3.7012 0.00000 191 3.9245 0.00000 192 3.9648 0.00000 193 4.1507 0.00000 194 4.1729 0.00000 195 4.2806 0.00000 196 4.3933 0.00000 197 4.5036 0.00000 198 4.5178 0.00000 199 4.6380 0.00000 200 4.6761 0.00000 201 4.8057 0.00000 202 4.8067 0.00000 203 4.8622 0.00000 204 4.8973 0.00000 205 4.9381 0.00000 206 5.0054 0.00000 207 5.1220 0.00000 208 5.1389 0.00000 209 5.1846 0.00000 210 5.3515 0.00000 211 5.4224 0.00000 212 5.4487 0.00000 213 5.5308 0.00000 214 5.5398 0.00000 215 5.5747 0.00000 216 5.5821 0.00000 217 5.6197 0.00000 218 5.7259 0.00000 219 5.7682 0.00000 220 5.7970 0.00000 221 5.8236 0.00000 222 5.8735 0.00000 223 5.9025 0.00000 224 5.9415 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.001 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.980 -0.002 0.010 -0.009 -0.004 0.020 -0.018 -0.001 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.906 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.341 -0.001 -0.004 10.342 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.020 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.001 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.885 -0.041 0.006 -0.035 0.023 -0.001 0.004 -0.004 0.005 0.014 -0.010 -0.019 0.015 -0.041 0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 -0.001 -0.003 -0.002 -0.004 -0.013 -0.035 0.001 0.007 0.096 -0.011 -0.001 -0.010 0.001 -0.005 -0.000 0.002 0.013 -0.005 0.023 -0.001 0.002 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.001 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.003 -0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.019 0.001 -0.004 0.013 -0.014 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.013 -0.005 0.005 0.001 0.001 -0.001 0.006 0.012 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288477 Edisp (eV): -5.39544 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80781.98256 81297.33616-87830.68526 -350.87865 326.24126 372.28173 Hartree 85558.06153 85934.11820-80014.64260 -206.10348 147.53252 228.27011 E(xc) -1470.68122 -1469.87976 -1473.15815 -0.66086 0.94679 1.05581 Local ************************163481.70320 535.91037 -432.39564 -572.80918 n-local -842.39768 -833.14584 -857.11052 -2.34265 -0.70110 0.57847 augment 207.44637 208.11160 219.70765 1.32003 -2.72212 -1.66653 Kinetic 6077.26398 6071.22593 6263.30690 21.84274 -38.51287 -27.90944 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85244 -6.75270 -6.01023 0.15304 -0.06974 -0.04257 ------------------------------------------------------------------------------------- Total 2.35089 -0.46513 -4.15036 -0.75947 0.31910 -0.24160 in kB 2.02929 -0.40150 -3.58260 -0.65557 0.27544 -0.20855 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.489E+01 -.807E+00 0.148E+03 -.396E+01 0.104E+01 -.150E+03 -.818E+00 -.241E+00 0.118E+01 0.166E-05 -.347E-05 -.158E-03 0.489E+01 -.807E+00 0.148E+03 -.396E+01 0.104E+01 -.150E+03 -.818E+00 -.241E+00 0.118E+01 0.166E-05 -.347E-05 -.158E-03 -.402E+01 0.116E+01 -.286E+03 0.384E+01 -.177E+01 0.285E+03 0.186E+00 0.558E+00 0.106E+01 0.209E-05 -.134E-04 0.551E-04 -.402E+01 0.116E+01 -.286E+03 0.384E+01 -.177E+01 0.285E+03 0.186E+00 0.558E+00 0.106E+01 0.209E-05 -.134E-04 0.551E-04 -.352E+01 -.330E+01 -.296E+03 0.284E+01 0.500E+01 0.290E+03 0.635E+00 -.184E+01 0.579E+01 -.224E-04 -.689E-05 0.141E-04 -.614E+00 0.518E+01 0.998E+03 -.323E+00 -.771E+01 -.100E+04 0.111E+01 0.274E+01 0.484E+01 -.217E-03 0.309E-03 -.538E-03 -.352E+01 -.330E+01 -.296E+03 0.284E+01 0.500E+01 0.290E+03 0.635E+00 -.184E+01 0.579E+01 -.224E-04 -.689E-05 0.141E-04 -.614E+00 0.518E+01 0.998E+03 -.323E+00 -.771E+01 -.100E+04 0.111E+01 0.274E+01 0.484E+01 -.217E-03 0.309E-03 -.538E-03 -.189E+03 0.117E+03 -.209E+03 0.225E+03 -.139E+03 0.201E+03 -.358E+02 0.223E+02 0.835E+01 0.720E-05 0.314E-04 -.833E-05 0.205E+03 -.129E+03 0.119E+04 -.238E+03 0.153E+03 -.122E+04 0.332E+02 -.238E+02 0.241E+02 -.220E-03 0.144E-03 -.104E-03 -.189E+03 0.117E+03 -.209E+03 0.225E+03 -.139E+03 0.201E+03 -.358E+02 0.223E+02 0.835E+01 0.720E-05 0.314E-04 -.833E-05 0.205E+03 -.129E+03 0.119E+04 -.238E+03 0.153E+03 -.122E+04 0.332E+02 -.238E+02 0.241E+02 -.220E-03 0.144E-03 -.104E-03 0.512E+00 -.835E+02 -.877E+03 -.293E+00 0.938E+02 0.908E+03 -.231E+00 -.102E+02 -.308E+02 0.500E-04 0.526E-04 0.108E-03 -.274E+02 0.241E+03 0.124E+04 0.329E+02 -.284E+03 -.127E+04 -.553E+01 0.433E+02 0.294E+02 -.829E-04 -.757E-04 -.187E-03 0.512E+00 -.835E+02 -.877E+03 -.293E+00 0.938E+02 0.908E+03 -.231E+00 -.102E+02 -.308E+02 0.500E-04 0.526E-04 0.108E-03 -.274E+02 0.241E+03 0.124E+04 0.329E+02 -.284E+03 -.127E+04 -.553E+01 0.433E+02 0.294E+02 -.829E-04 -.757E-04 -.187E-03 -.117E+02 -.209E+03 0.160E+02 0.138E+02 0.251E+03 -.456E+02 -.214E+01 -.417E+02 0.297E+02 0.294E-05 0.209E-04 -.237E-04 0.705E+02 0.924E+02 0.461E+03 -.781E+02 -.105E+03 -.430E+03 0.752E+01 0.130E+02 -.309E+02 -.350E-04 -.390E-04 -.608E-03 -.117E+02 -.209E+03 0.160E+02 0.138E+02 0.251E+03 -.456E+02 -.214E+01 -.417E+02 0.297E+02 0.294E-05 0.209E-04 -.237E-04 0.705E+02 0.924E+02 0.461E+03 -.781E+02 -.105E+03 -.430E+03 0.752E+01 0.130E+02 -.309E+02 -.350E-04 -.390E-04 -.608E-03 0.174E+03 0.137E+03 -.202E+03 -.208E+03 -.162E+03 0.191E+03 0.343E+02 0.256E+02 0.115E+02 -.951E-05 -.298E-04 0.175E-04 -.231E+03 -.109E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.751E+01 0.925E-05 0.779E-04 -.330E-03 0.174E+03 0.137E+03 -.202E+03 -.208E+03 -.162E+03 0.191E+03 0.343E+02 0.256E+02 0.115E+02 -.951E-05 -.298E-04 0.175E-04 -.231E+03 -.109E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.751E+01 0.925E-05 0.779E-04 -.330E-03 -.470E+01 -.171E+02 0.194E+03 -.103E+02 0.921E+01 -.228E+03 0.150E+02 0.792E+01 0.347E+02 -.241E-04 -.121E-06 -.280E-03 0.253E+02 0.161E+02 0.622E+03 -.185E+02 -.249E+02 -.592E+03 -.678E+01 0.878E+01 -.300E+02 -.233E-04 -.794E-05 -.615E-03 -.470E+01 -.171E+02 0.194E+03 -.103E+02 0.921E+01 -.228E+03 0.150E+02 0.792E+01 0.347E+02 -.241E-04 -.121E-06 -.280E-03 0.253E+02 0.161E+02 0.622E+03 -.185E+02 -.249E+02 -.592E+03 -.678E+01 0.878E+01 -.300E+02 -.233E-04 -.794E-05 -.615E-03 -.304E+02 0.498E+02 0.107E+03 0.619E+02 -.680E+02 -.855E+02 -.315E+02 0.183E+02 -.212E+02 0.701E-05 0.512E-04 -.223E-03 0.495E+02 -.526E+02 0.771E+03 -.752E+02 0.617E+02 -.763E+03 0.255E+02 -.915E+01 -.800E+01 -.325E-05 -.229E-04 -.507E-03 -.304E+02 0.498E+02 0.107E+03 0.619E+02 -.680E+02 -.855E+02 -.315E+02 0.183E+02 -.212E+02 0.701E-05 0.512E-04 -.223E-03 0.495E+02 -.526E+02 0.771E+03 -.752E+02 0.617E+02 -.763E+03 0.255E+02 -.915E+01 -.800E+01 -.325E-05 -.229E-04 -.507E-03 0.525E+02 -.287E+02 0.178E+03 -.747E+02 0.395E+02 -.150E+03 0.221E+02 -.111E+02 -.283E+02 -.521E-04 -.654E-05 -.405E-03 -.493E+02 -.146E+02 0.504E+03 0.351E+02 0.253E+01 -.477E+03 0.141E+02 0.121E+02 -.271E+02 -.439E-04 -.154E-04 -.566E-03 0.525E+02 -.287E+02 0.178E+03 -.747E+02 0.395E+02 -.150E+03 0.221E+02 -.111E+02 -.283E+02 -.521E-04 -.655E-05 -.405E-03 -.493E+02 -.146E+02 0.504E+03 0.351E+02 0.253E+01 -.477E+03 0.141E+02 0.121E+02 -.271E+02 -.439E-04 -.154E-04 -.566E-03 -.421E+01 -.180E+01 -.794E+03 -.125E+02 0.487E+01 0.823E+03 0.167E+02 -.310E+01 -.285E+02 0.372E-04 -.835E-05 0.668E-04 0.440E+02 -.595E+01 -.110E+04 -.630E+02 0.216E+02 0.113E+04 0.191E+02 -.157E+02 -.301E+02 0.625E-04 -.390E-04 0.218E-03 -.421E+01 -.180E+01 -.794E+03 -.125E+02 0.487E+01 0.823E+03 0.167E+02 -.310E+01 -.285E+02 0.372E-04 -.835E-05 0.668E-04 0.440E+02 -.595E+01 -.110E+04 -.630E+02 0.216E+02 0.113E+04 0.191E+02 -.157E+02 -.301E+02 0.625E-04 -.390E-04 0.218E-03 0.679E+00 -.215E+01 -.757E+03 0.159E+02 0.606E+01 0.783E+03 -.165E+02 -.386E+01 -.269E+02 -.389E-04 -.154E-04 0.497E-04 -.351E+02 0.124E+02 -.110E+04 0.565E+02 0.605E+01 0.112E+04 -.215E+02 -.186E+02 -.259E+02 -.508E-04 -.371E-06 0.301E-03 0.679E+00 -.215E+01 -.757E+03 0.159E+02 0.606E+01 0.783E+03 -.165E+02 -.386E+01 -.269E+02 -.389E-04 -.154E-04 0.497E-04 -.351E+02 0.124E+02 -.110E+04 0.565E+02 0.605E+01 0.112E+04 -.215E+02 -.186E+02 -.259E+02 -.508E-04 -.371E-06 0.301E-03 -.530E+02 -.729E+01 -.113E+04 0.907E+02 -.257E+01 0.111E+04 -.379E+02 0.981E+01 0.158E+02 -.279E-04 0.160E-04 0.413E-03 0.659E+01 -.844E+01 -.409E+03 -.544E+01 0.227E+02 0.435E+03 -.117E+01 -.142E+02 -.259E+02 0.984E-05 0.384E-05 0.872E-05 -.530E+02 -.729E+01 -.113E+04 0.907E+02 -.257E+01 0.111E+04 -.379E+02 0.981E+01 0.158E+02 -.279E-04 0.160E-04 0.413E-03 0.659E+01 -.844E+01 -.409E+03 -.544E+01 0.227E+02 0.435E+03 -.117E+01 -.142E+02 -.259E+02 0.984E-05 0.384E-05 0.872E-05 0.849E+01 -.563E+02 -.230E+02 -.103E+02 0.629E+02 0.279E+02 0.176E+01 -.661E+01 -.484E+01 -.450E-05 0.164E-04 -.164E-04 0.710E+00 0.122E+02 0.171E+03 0.111E+01 -.151E+02 -.175E+03 -.188E+01 0.293E+01 0.391E+01 0.355E-04 -.591E-04 -.157E-03 0.849E+01 -.563E+02 -.230E+02 -.103E+02 0.629E+02 0.279E+02 0.176E+01 -.661E+01 -.484E+01 -.450E-05 0.164E-04 -.164E-04 0.710E+00 0.122E+02 0.171E+03 0.111E+01 -.151E+02 -.175E+03 -.188E+01 0.293E+01 0.391E+01 0.355E-04 -.591E-04 -.157E-03 -.488E+02 0.265E+02 -.622E+01 0.549E+02 -.308E+02 0.968E+01 -.613E+01 0.423E+01 -.346E+01 0.182E-04 -.120E-04 -.233E-04 0.391E+02 -.228E+02 0.161E+03 -.442E+02 0.275E+02 -.165E+03 0.504E+01 -.460E+01 0.392E+01 -.182E-04 0.134E-04 -.110E-03 -.488E+02 0.265E+02 -.622E+01 0.549E+02 -.308E+02 0.968E+01 -.613E+01 0.423E+01 -.346E+01 0.182E-04 -.120E-04 -.233E-04 0.391E+02 -.228E+02 0.161E+03 -.442E+02 0.275E+02 -.165E+03 0.504E+01 -.460E+01 0.392E+01 -.182E-04 0.134E-04 -.110E-03 0.566E+02 0.395E+02 0.785E+02 -.624E+02 -.431E+02 -.831E+02 0.578E+01 0.364E+01 0.467E+01 0.198E-05 0.515E-06 -.636E-04 -.363E+02 -.235E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.633E+01 -.394E+01 -.759E+00 -.131E-04 -.636E-05 -.922E-04 0.566E+02 0.395E+02 0.785E+02 -.624E+02 -.431E+02 -.831E+02 0.578E+01 0.364E+01 0.467E+01 0.198E-05 0.515E-06 -.636E-04 -.363E+02 -.235E+02 0.113E+03 0.428E+02 0.274E+02 -.112E+03 -.633E+01 -.394E+01 -.759E+00 -.131E-04 -.636E-05 -.922E-04 0.213E+02 -.614E+02 0.112E+02 -.236E+02 0.690E+02 -.106E+02 0.232E+01 -.769E+01 -.654E+00 0.423E-06 -.190E-05 -.394E-04 -.118E+02 0.264E+02 0.191E+03 0.128E+02 -.322E+02 -.195E+03 -.906E+00 0.586E+01 0.441E+01 -.624E-06 -.148E-04 -.686E-04 0.213E+02 -.614E+02 0.112E+02 -.236E+02 0.690E+02 -.106E+02 0.232E+01 -.769E+01 -.654E+00 0.423E-06 -.190E-05 -.394E-04 -.118E+02 0.264E+02 0.191E+03 0.128E+02 -.322E+02 -.195E+03 -.906E+00 0.586E+01 0.441E+01 -.624E-06 -.148E-04 -.686E-04 -.708E+02 -.125E+02 0.679E+02 0.783E+02 0.131E+02 -.703E+02 -.754E+01 -.540E+00 0.246E+01 -.343E-04 -.409E-06 -.657E-04 0.242E+00 -.359E+01 0.158E+03 -.326E+01 0.413E+01 -.162E+03 0.315E+01 -.519E+00 0.445E+01 0.913E-05 0.617E-06 -.672E-04 -.708E+02 -.125E+02 0.679E+02 0.783E+02 0.131E+02 -.703E+02 -.754E+01 -.540E+00 0.246E+01 -.343E-04 -.409E-06 -.657E-04 0.242E+00 -.359E+01 0.158E+03 -.326E+01 0.413E+01 -.162E+03 0.315E+01 -.519E+00 0.445E+01 0.913E-05 0.617E-06 -.672E-04 0.260E+02 0.240E+02 0.776E+02 -.278E+02 -.272E+02 -.807E+02 0.189E+01 0.349E+01 0.330E+01 0.142E-04 0.506E-04 -.397E-04 -.598E+02 -.320E+02 0.114E+03 0.665E+02 0.356E+02 -.116E+03 -.687E+01 -.358E+01 0.175E+01 -.244E-04 -.136E-04 -.855E-04 0.260E+02 0.240E+02 0.776E+02 -.278E+02 -.272E+02 -.807E+02 0.189E+01 0.349E+01 0.330E+01 0.142E-04 0.506E-04 -.397E-04 -.598E+02 -.320E+02 0.114E+03 0.665E+02 0.356E+02 -.116E+03 -.687E+01 -.358E+01 0.175E+01 -.244E-04 -.136E-04 -.855E-04 0.183E+01 -.181E+02 -.483E+02 -.293E+01 0.221E+02 0.430E+02 0.113E+01 -.406E+01 0.542E+01 0.444E-05 -.167E-04 0.293E-04 0.210E+02 0.597E+02 -.141E+03 -.217E+02 -.666E+02 0.138E+03 0.637E+00 0.696E+01 0.295E+01 -.111E-04 0.395E-05 0.409E-04 0.183E+01 -.181E+02 -.483E+02 -.293E+01 0.221E+02 0.430E+02 0.113E+01 -.406E+01 0.542E+01 0.444E-05 -.167E-04 0.293E-04 0.210E+02 0.597E+02 -.141E+03 -.217E+02 -.666E+02 0.138E+03 0.637E+00 0.696E+01 0.295E+01 -.111E-04 0.395E-05 0.409E-04 -.483E+02 0.162E+02 -.106E+03 0.544E+02 -.203E+02 0.104E+03 -.606E+01 0.416E+01 0.164E+01 -.136E-04 0.161E-04 0.242E-04 -.462E+02 -.202E+02 -.148E+03 0.522E+02 0.226E+02 0.145E+03 -.608E+01 -.239E+01 0.315E+01 0.824E-06 0.328E-05 0.410E-04 -.483E+02 0.162E+02 -.106E+03 0.544E+02 -.203E+02 0.104E+03 -.606E+01 0.416E+01 0.164E+01 -.136E-04 0.161E-04 0.242E-04 -.462E+02 -.202E+02 -.148E+03 0.522E+02 0.226E+02 0.145E+03 -.608E+01 -.239E+01 0.315E+01 0.824E-06 0.328E-05 0.410E-04 0.469E+02 0.158E+02 -.104E+03 -.529E+02 -.199E+02 0.102E+03 0.601E+01 0.415E+01 0.140E+01 -.280E-04 -.143E-04 0.103E-04 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.223E+01 0.329E+01 0.139E-04 0.246E-05 0.609E-04 0.469E+02 0.158E+02 -.104E+03 -.529E+02 -.199E+02 0.102E+03 0.601E+01 0.415E+01 0.140E+01 -.280E-04 -.143E-04 0.103E-04 0.506E+02 -.174E+02 -.148E+03 -.569E+02 0.196E+02 0.145E+03 0.633E+01 -.223E+01 0.329E+01 0.139E-04 0.246E-05 0.609E-04 -.357E+01 -.128E+02 -.407E+02 0.471E+01 0.164E+02 0.355E+02 -.121E+01 -.362E+01 0.535E+01 0.729E-06 0.138E-04 -.241E-04 -.132E+02 0.678E+02 -.161E+03 0.134E+02 -.752E+02 0.159E+03 -.152E+00 0.751E+01 0.176E+01 0.512E-05 0.175E-04 0.522E-04 -.357E+01 -.128E+02 -.407E+02 0.471E+01 0.164E+02 0.355E+02 -.121E+01 -.362E+01 0.535E+01 0.729E-06 0.138E-04 -.241E-04 -.132E+02 0.678E+02 -.161E+03 0.134E+02 -.752E+02 0.159E+03 -.152E+00 0.751E+01 0.176E+01 0.512E-05 0.175E-04 0.522E-04 0.334E+02 -.710E+02 -.186E+03 -.370E+02 0.781E+02 0.185E+03 0.365E+01 -.730E+01 0.761E+00 -.237E-04 0.344E-04 0.957E-04 0.396E+02 0.106E+02 -.159E+01 -.462E+02 -.121E+02 -.272E+01 0.660E+01 0.151E+01 0.431E+01 0.638E-05 0.410E-05 0.329E-05 0.334E+02 -.710E+02 -.186E+03 -.370E+02 0.781E+02 0.185E+03 0.365E+01 -.730E+01 0.761E+00 -.237E-04 0.344E-04 0.957E-04 0.396E+02 0.106E+02 -.159E+01 -.462E+02 -.121E+02 -.272E+01 0.660E+01 0.151E+01 0.431E+01 0.638E-05 0.410E-05 0.329E-05 0.411E+02 0.412E+02 -.243E+03 -.450E+02 -.454E+02 0.249E+03 0.408E+01 0.448E+01 -.546E+01 -.408E-04 -.298E-04 0.170E-03 -.327E+02 0.199E+02 -.875E+01 0.390E+02 -.224E+02 0.484E+01 -.629E+01 0.257E+01 0.387E+01 -.258E-05 -.270E-05 0.323E-05 0.411E+02 0.412E+02 -.243E+03 -.450E+02 -.454E+02 0.249E+03 0.408E+01 0.448E+01 -.546E+01 -.408E-04 -.298E-04 0.170E-03 -.327E+02 0.199E+02 -.875E+01 0.390E+02 -.224E+02 0.484E+01 -.629E+01 0.257E+01 0.387E+01 -.258E-05 -.270E-05 0.323E-05 ----------------------------------------------------------------------------------------------- 0.101E+02 0.115E+02 0.184E+03 0.426E-12 0.259E-12 -.254E-11 -.101E+02 -.115E+02 -.184E+03 -.153E-02 0.856E-03 -.725E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07309 -0.18268 15.18031 0.133420 -0.001072 -0.026550 3.53215 4.76761 15.18031 0.133420 -0.001072 -0.026550 6.80985 9.17663 21.22611 -0.008953 -0.054294 -0.002072 3.20462 4.22634 21.22611 -0.008953 -0.054294 -0.002072 3.17723 8.17203 18.99829 -0.033744 -0.142837 -0.164804 4.03116 1.44837 12.76733 0.169773 0.206952 0.051243 6.78247 3.22173 18.99829 -0.033744 -0.142837 -0.164804 0.42593 6.39867 12.76733 0.169773 0.206952 0.051243 0.80821 2.40576 18.84033 0.044304 0.042515 0.004646 6.54950 7.27304 12.27863 0.043436 -0.099954 -0.007791 4.41344 7.35605 18.84033 0.044304 0.042515 0.004646 2.94427 2.32274 12.27863 0.043436 -0.099954 -0.007791 3.17877 8.67989 20.48253 -0.013368 0.029519 0.084835 4.20542 0.21131 12.03424 0.004624 -0.136768 0.036904 6.78401 3.72959 20.48253 -0.013368 0.029519 0.084835 0.60018 5.16160 12.03424 0.004624 -0.136768 0.036904 3.15527 9.35054 18.16286 0.008703 0.000400 0.033506 3.69109 1.06066 14.24169 0.003818 0.036447 0.094315 6.76051 4.40025 18.16286 0.008703 0.000400 0.033506 0.08585 6.01095 14.24169 0.003818 0.036447 0.094315 1.99842 7.28712 18.82985 0.033442 0.090369 0.028781 5.31295 2.25269 12.83345 -0.089258 -0.103582 0.019551 5.60366 2.33683 18.82985 0.033442 0.090369 0.028781 1.70772 7.20299 12.83345 -0.089258 -0.103582 0.019551 1.24854 0.63281 16.60725 0.015604 -0.014929 0.015855 5.63383 8.68383 14.15557 0.000538 -0.007198 -0.171019 4.85378 5.58310 16.60725 0.015604 -0.014929 0.015855 2.02860 3.73354 14.15557 0.000538 -0.007198 -0.171019 1.91354 4.98743 16.59494 -0.025470 0.133838 -0.001458 5.01457 4.64760 13.86295 -0.195966 -0.030232 0.034176 5.51877 0.03714 16.59494 -0.025470 0.133838 -0.001458 1.40933 9.59789 13.86295 -0.195966 -0.030232 0.034176 0.68363 7.78406 15.96167 -0.064751 -0.258297 -0.270584 6.87050 1.88025 14.78719 -0.057123 0.040110 -0.188848 4.28886 2.83377 15.96167 -0.064751 -0.258297 -0.270584 3.26527 6.83055 14.78719 -0.057123 0.040110 -0.188848 1.16785 0.60763 20.71937 -0.027362 -0.036374 -0.064939 1.09787 7.83746 21.93179 0.049469 -0.008083 -0.016019 4.77308 5.55792 20.71937 -0.027362 -0.036374 -0.064939 4.70310 2.88716 21.93179 0.049469 -0.008083 -0.016019 1.60402 5.49466 20.62946 0.042588 0.043988 -0.204098 1.69511 2.98408 22.02117 -0.117512 -0.080019 -0.090804 5.20926 0.54436 20.62946 0.042588 0.043988 -0.204098 5.30034 7.93438 22.02117 -0.117512 -0.080019 -0.090804 3.05206 5.28011 23.09660 -0.261704 -0.047578 0.203747 3.23715 3.39873 19.39297 -0.027593 -0.008418 -0.030230 6.65730 0.32981 23.09660 -0.261704 -0.047578 0.203747 6.84239 8.34903 19.39297 -0.027593 -0.008418 -0.030230 1.05802 1.39176 17.18423 -0.075183 0.051862 -0.017364 6.02200 8.09490 13.36995 -0.052919 0.046481 0.109331 4.66326 6.34206 17.18423 -0.075183 0.051862 -0.017364 2.41677 3.14461 13.36995 -0.052919 0.046481 0.109331 1.97548 0.14211 17.03896 -0.016667 -0.052371 -0.007286 5.00648 9.26758 13.66142 0.039277 -0.014416 -0.106057 5.58072 5.09240 17.03896 -0.016667 -0.052371 -0.007286 1.40124 4.31729 13.66142 0.039277 -0.014416 -0.106057 1.21784 4.57313 16.04374 -0.027700 0.026015 -0.008522 5.86264 5.15758 13.95625 0.069805 0.018815 0.028604 4.82307 9.52343 16.04374 -0.027700 0.026015 -0.008522 2.25741 0.20729 13.95625 0.069805 0.018815 0.028604 1.61681 5.92461 16.66250 0.033646 -0.119387 -0.017341 5.15364 3.84970 13.27750 0.042985 0.027692 0.007119 5.22204 0.97431 16.66250 0.033646 -0.119387 -0.017341 1.54841 8.79999 13.27750 0.042985 0.027692 0.007119 1.61870 7.84772 15.65324 -0.060954 0.050239 0.043227 6.26620 1.99021 13.93525 0.118770 0.023563 0.134714 5.22394 2.89742 15.65324 -0.060954 0.050239 0.043227 2.66096 6.94051 13.93525 0.118770 0.023563 0.134714 0.33118 7.06653 15.26040 0.060931 0.225111 0.186799 0.51126 2.32535 14.55892 -0.126443 -0.043669 0.014276 3.93641 2.11624 15.26040 0.060931 0.225111 0.186799 4.11649 7.27564 14.55892 -0.126443 -0.043669 0.014276 1.00778 1.20558 19.91509 0.022249 -0.001668 0.076910 1.02259 6.92809 21.53285 -0.010378 0.045516 -0.004941 4.61302 6.15588 19.91509 0.022249 -0.001668 0.076910 4.62783 1.97779 21.53285 -0.010378 0.045516 -0.004941 1.96586 0.05711 20.49056 -0.022868 0.028306 0.067194 1.93554 8.15723 21.48069 -0.070920 -0.032220 0.052255 5.57109 5.00740 20.49056 -0.022868 0.028306 0.067194 5.54078 3.20694 21.48069 -0.070920 -0.032220 0.052255 0.80180 4.93559 20.43066 0.055612 0.074780 0.028532 0.85146 3.27151 21.57018 0.104508 -0.089041 0.036289 4.40703 -0.01471 20.43066 0.055612 0.074780 0.028532 4.45670 8.22181 21.57018 0.104508 -0.089041 0.036289 1.78382 6.06293 19.79792 -0.054697 -0.065486 0.186187 1.70868 2.02001 21.78118 0.027468 0.124787 -0.005500 5.38905 1.11264 19.79792 -0.054697 -0.065486 0.186187 5.31392 6.97030 21.78118 0.027468 0.124787 -0.005500 2.59375 6.14395 23.01734 0.061859 -0.185083 0.074339 2.43220 3.20692 18.85906 0.007426 0.026860 0.041921 6.19898 1.19365 23.01734 0.061859 -0.185083 0.074339 6.03744 8.15721 18.85906 0.007426 0.026860 0.041921 -1.06640 -0.18980 23.75421 0.230384 0.221138 -0.286602 0.42475 8.01873 18.90187 0.016892 0.017675 -0.002425 2.53884 4.76050 23.75421 0.230384 0.221138 -0.286602 4.02999 3.06844 18.90187 0.016892 0.017675 -0.002425 ----------------------------------------------------------------------------------- total drift: 0.003082 0.000276 -0.000101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8692292721 eV energy without entropy= -504.8692292721 energy(sigma->0) = -504.86922927 d Force = 0.2872374E-02[-0.123E-02, 0.697E-02] d Energy = 0.2558543E-02 0.314E-03 d Force = 0.1317595E+03[ 0.132E+03, 0.131E+03] d Ewald = 0.1317580E+03 0.157E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5270209E-02 (-0.6105874E+00) number of electron 320.0000002 magnetization augmentation part 24.2603724 magnetization free energy = -0.499468506607E+03 energy without entropy= -0.499468506607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1249446E-01 (-0.1333709E-01) number of electron 320.0000002 magnetization augmentation part 24.2600341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 0.9408 free energy = -0.499481001070E+03 energy without entropy= -0.499481001070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5662244E-03 (-0.2487589E-03) number of electron 320.0000002 magnetization augmentation part 24.2608386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 0.9770 1.7836 free energy = -0.499480434846E+03 energy without entropy= -0.499480434846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7451810E-04 (-0.1780158E-03) number of electron 320.0000002 magnetization augmentation part 24.2611811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.0901 1.0386 1.0386 free energy = -0.499480360327E+03 energy without entropy= -0.499480360327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5964226E-05 (-0.3813283E-04) number of electron 320.0000002 magnetization augmentation part 24.2608099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.4216 1.0732 1.0732 0.8414 free energy = -0.499480366292E+03 energy without entropy= -0.499480366292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1504365E-04 (-0.4856783E-05) number of electron 320.0000002 magnetization augmentation part 24.2608675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.4444 1.2730 1.1488 0.9969 0.9969 free energy = -0.499480381335E+03 energy without entropy= -0.499480381335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 455( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8461000E-05 (-0.5860242E-06) number of electron 320.0000002 magnetization augmentation part 24.2608675 magnetization free energy = -0.499480389796E+03 energy without entropy= -0.499480389796E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7006 2 -41.7006 3 -44.7299 4 -44.7299 5-100.1345 6 -96.3550 7-100.1345 8 -96.3550 9 -79.8870 10 -75.9850 11 -79.8870 12 -75.9850 13 -80.2647 14 -75.7269 15 -80.2647 16 -75.7269 17 -79.4671 18 -76.3820 19 -79.4671 20 -76.3820 21 -79.8171 22 -76.2108 23 -79.8171 24 -76.2108 25 -78.5072 26 -77.1768 27 -78.5072 28 -77.1768 29 -78.5843 30 -76.7504 31 -78.5843 32 -76.7504 33 -77.5173 34 -77.3713 35 -77.5173 36 -77.3713 37 -80.7986 38 -80.6949 39 -80.7986 40 -80.6949 41 -80.7204 42 -80.6996 43 -80.7204 44 -80.6996 45 -81.4765 46 -79.9615 47 -81.4765 48 -79.9615 49 -42.4905 50 -39.4473 51 -42.4905 52 -39.4473 53 -42.2554 54 -40.6577 55 -42.2554 56 -40.6577 57 -42.2658 58 -40.0958 59 -42.2658 60 -40.0958 61 -42.1842 62 -39.9334 63 -42.1842 64 -39.9334 65 -41.4142 66 -39.7622 67 -41.4142 68 -39.7622 69 -39.8824 70 -41.0683 71 -39.8824 72 -41.0683 73 -43.6599 74 -44.1616 75 -43.6599 76 -44.1616 77 -44.2024 78 -44.0373 79 -44.2024 80 -44.0373 81 -44.1201 82 -44.1444 83 -44.1201 84 -44.1444 85 -43.4764 86 -44.1567 87 -43.4764 88 -44.1567 89 -45.1909 90 -43.3866 91 -45.1909 92 -43.3866 93 -45.2035 94 -43.2584 95 -45.2035 96 -43.2584 E-fermi : -1.9747 XC(G=0): -4.2099 alpha+bet : -3.1374 Fermi energy: -1.9747006284 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5990 2.00000 2 -28.5806 2.00000 3 -26.1412 2.00000 4 -26.1214 2.00000 5 -25.7134 2.00000 6 -25.6242 2.00000 7 -25.5287 2.00000 8 -25.4696 2.00000 9 -25.4542 2.00000 10 -25.2282 2.00000 11 -25.0947 2.00000 12 -25.0599 2.00000 13 -24.7912 2.00000 14 -24.7688 2.00000 15 -24.6801 2.00000 16 -24.6697 2.00000 17 -24.4277 2.00000 18 -24.4205 2.00000 19 -24.3994 2.00000 20 -24.3656 2.00000 21 -24.2237 2.00000 22 -24.1211 2.00000 23 -23.3424 2.00000 24 -23.3187 2.00000 25 -23.2346 2.00000 26 -23.2344 2.00000 27 -22.1481 2.00000 28 -22.1480 2.00000 29 -21.8778 2.00000 30 -21.8762 2.00000 31 -21.7665 2.00000 32 -21.6665 2.00000 33 -21.4600 2.00000 34 -21.3314 2.00000 35 -20.7395 2.00000 36 -20.6243 2.00000 37 -20.5547 2.00000 38 -20.5253 2.00000 39 -20.4135 2.00000 40 -20.3431 2.00000 41 -14.8952 2.00000 42 -14.5224 2.00000 43 -13.9911 2.00000 44 -13.9254 2.00000 45 -13.8514 2.00000 46 -13.7661 2.00000 47 -13.4992 2.00000 48 -13.2079 2.00000 49 -12.9431 2.00000 50 -12.8598 2.00000 51 -12.8379 2.00000 52 -12.8266 2.00000 53 -12.6391 2.00000 54 -12.6061 2.00000 55 -12.0543 2.00000 56 -11.9149 2.00000 57 -11.8708 2.00000 58 -11.6794 2.00000 59 -11.6379 2.00000 60 -11.2810 2.00000 61 -11.1866 2.00000 62 -11.1556 2.00000 63 -11.1523 2.00000 64 -11.0110 2.00000 65 -10.9219 2.00000 66 -10.9137 2.00000 67 -10.7695 2.00000 68 -10.6617 2.00000 69 -10.5594 2.00000 70 -10.5387 2.00000 71 -10.3683 2.00000 72 -10.3362 2.00000 73 -10.2441 2.00000 74 -10.1273 2.00000 75 -10.1056 2.00000 76 -10.0373 2.00000 77 -10.0237 2.00000 78 -9.8357 2.00000 79 -9.7996 2.00000 80 -9.7982 2.00000 81 -9.6885 2.00000 82 -9.6624 2.00000 83 -9.5807 2.00000 84 -9.4681 2.00000 85 -9.2175 2.00000 86 -8.8977 2.00000 87 -8.8735 2.00000 88 -8.6834 2.00000 89 -8.5706 2.00000 90 -8.5331 2.00000 91 -8.4835 2.00000 92 -8.3966 2.00000 93 -8.3853 2.00000 94 -8.3660 2.00000 95 -8.2798 2.00000 96 -8.2546 2.00000 97 -8.1663 2.00000 98 -8.1637 2.00000 99 -8.0573 2.00000 100 -8.0260 2.00000 101 -8.0070 2.00000 102 -7.9597 2.00000 103 -7.9444 2.00000 104 -7.9219 2.00000 105 -7.8826 2.00000 106 -7.8656 2.00000 107 -7.8011 2.00000 108 -7.7895 2.00000 109 -7.7480 2.00000 110 -7.5995 2.00000 111 -7.5900 2.00000 112 -7.5762 2.00000 113 -7.5376 2.00000 114 -7.4307 2.00000 115 -7.3924 2.00000 116 -7.1677 2.00000 117 -7.0381 2.00000 118 -6.9107 2.00000 119 -6.8981 2.00000 120 -6.8417 2.00000 121 -6.7702 2.00000 122 -6.7301 2.00000 123 -6.6430 2.00000 124 -6.6266 2.00000 125 -6.4355 2.00000 126 -6.4287 2.00000 127 -6.3068 2.00000 128 -6.2887 2.00000 129 -6.2382 2.00000 130 -6.2317 2.00000 131 -6.0941 2.00000 132 -6.0354 2.00000 133 -5.5180 2.00000 134 -5.4458 2.00000 135 -5.3487 2.00000 136 -5.2636 2.00000 137 -5.1599 2.00000 138 -5.0662 2.00000 139 -5.0021 2.00000 140 -4.8119 2.00000 141 -4.6678 2.00000 142 -4.6405 2.00000 143 -4.5607 2.00000 144 -4.4456 2.00000 145 -4.4389 2.00000 146 -4.3918 2.00000 147 -4.1510 2.00000 148 -4.1240 2.00000 149 -4.1162 2.00000 150 -4.0707 2.00000 151 -3.9857 2.00000 152 -3.9747 2.00000 153 -3.6538 2.00000 154 -3.5597 2.00000 155 -2.6918 2.00000 156 -2.6516 2.00000 157 -2.5576 2.00000 158 -2.4462 2.00000 159 -2.2766 2.00000 160 -2.2698 2.00000 161 -1.3676 0.00000 162 -0.0632 0.00000 163 0.1528 0.00000 164 0.5582 0.00000 165 1.1386 0.00000 166 1.3854 0.00000 167 1.8416 0.00000 168 1.8762 0.00000 169 1.9594 0.00000 170 2.0503 0.00000 171 2.1361 0.00000 172 2.3611 0.00000 173 2.4808 0.00000 174 2.4902 0.00000 175 2.6394 0.00000 176 2.7831 0.00000 177 2.8790 0.00000 178 2.8791 0.00000 179 2.9596 0.00000 180 3.0481 0.00000 181 3.0643 0.00000 182 3.2096 0.00000 183 3.2772 0.00000 184 3.3803 0.00000 185 3.3839 0.00000 186 3.5117 0.00000 187 3.6481 0.00000 188 3.7748 0.00000 189 3.8138 0.00000 190 3.8738 0.00000 191 3.8754 0.00000 192 4.0376 0.00000 193 4.1169 0.00000 194 4.1211 0.00000 195 4.2309 0.00000 196 4.2317 0.00000 197 4.3081 0.00000 198 4.4710 0.00000 199 4.4751 0.00000 200 4.5865 0.00000 201 4.8182 0.00000 202 5.0162 0.00000 203 5.0934 0.00000 204 5.1210 0.00000 205 5.1495 0.00000 206 5.1790 0.00000 207 5.2592 0.00000 208 5.2633 0.00000 209 5.3669 0.00000 210 5.3816 0.00000 211 5.4131 0.00000 212 5.4511 0.00000 213 5.5188 0.00000 214 5.5435 0.00000 215 5.5806 0.00000 216 5.6298 0.00000 217 5.6798 0.00000 218 5.7696 0.00000 219 5.7823 0.00000 220 5.7919 0.00000 221 5.8050 0.00000 222 5.9221 0.00000 223 6.0142 0.00000 224 6.0362 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5924 2.00000 2 -28.5832 2.00000 3 -26.1351 2.00000 4 -26.1251 2.00000 5 -25.6994 2.00000 6 -25.6584 2.00000 7 -25.5058 2.00000 8 -25.4708 2.00000 9 -25.4168 2.00000 10 -25.2969 2.00000 11 -25.0950 2.00000 12 -25.0770 2.00000 13 -24.7849 2.00000 14 -24.7737 2.00000 15 -24.7164 2.00000 16 -24.7054 2.00000 17 -24.5003 2.00000 18 -24.4813 2.00000 19 -24.2792 2.00000 20 -24.2498 2.00000 21 -24.1953 2.00000 22 -24.1191 2.00000 23 -23.3378 2.00000 24 -23.3259 2.00000 25 -23.2343 2.00000 26 -23.2343 2.00000 27 -22.1437 2.00000 28 -22.1429 2.00000 29 -21.9284 2.00000 30 -21.9214 2.00000 31 -21.7074 2.00000 32 -21.6591 2.00000 33 -21.4126 2.00000 34 -21.3514 2.00000 35 -20.7075 2.00000 36 -20.6464 2.00000 37 -20.5567 2.00000 38 -20.5445 2.00000 39 -20.3945 2.00000 40 -20.3597 2.00000 41 -14.8619 2.00000 42 -14.6913 2.00000 43 -13.9821 2.00000 44 -13.9417 2.00000 45 -13.8535 2.00000 46 -13.8053 2.00000 47 -13.3646 2.00000 48 -13.2731 2.00000 49 -13.1097 2.00000 50 -13.0901 2.00000 51 -12.8145 2.00000 52 -12.7950 2.00000 53 -12.5833 2.00000 54 -12.5198 2.00000 55 -11.9962 2.00000 56 -11.9857 2.00000 57 -11.6446 2.00000 58 -11.5455 2.00000 59 -11.5323 2.00000 60 -11.3200 2.00000 61 -11.1828 2.00000 62 -11.1579 2.00000 63 -11.1032 2.00000 64 -11.0095 2.00000 65 -10.9508 2.00000 66 -10.9333 2.00000 67 -10.7972 2.00000 68 -10.6553 2.00000 69 -10.5146 2.00000 70 -10.4937 2.00000 71 -10.2915 2.00000 72 -10.2807 2.00000 73 -10.1539 2.00000 74 -10.1107 2.00000 75 -10.1007 2.00000 76 -10.0841 2.00000 77 -10.0723 2.00000 78 -9.9831 2.00000 79 -9.7705 2.00000 80 -9.7640 2.00000 81 -9.7001 2.00000 82 -9.6440 2.00000 83 -9.5360 2.00000 84 -9.4667 2.00000 85 -9.1827 2.00000 86 -8.9844 2.00000 87 -8.8519 2.00000 88 -8.7261 2.00000 89 -8.6165 2.00000 90 -8.5683 2.00000 91 -8.4002 2.00000 92 -8.3712 2.00000 93 -8.3503 2.00000 94 -8.3411 2.00000 95 -8.2642 2.00000 96 -8.2578 2.00000 97 -8.2107 2.00000 98 -8.1295 2.00000 99 -8.0842 2.00000 100 -8.0627 2.00000 101 -8.0465 2.00000 102 -8.0224 2.00000 103 -8.0127 2.00000 104 -7.9914 2.00000 105 -7.8922 2.00000 106 -7.8371 2.00000 107 -7.8023 2.00000 108 -7.7122 2.00000 109 -7.6798 2.00000 110 -7.6710 2.00000 111 -7.5988 2.00000 112 -7.5957 2.00000 113 -7.5566 2.00000 114 -7.5435 2.00000 115 -7.3349 2.00000 116 -7.2411 2.00000 117 -6.9752 2.00000 118 -6.9699 2.00000 119 -6.8731 2.00000 120 -6.8035 2.00000 121 -6.7822 2.00000 122 -6.7604 2.00000 123 -6.5757 2.00000 124 -6.5542 2.00000 125 -6.4489 2.00000 126 -6.4188 2.00000 127 -6.3671 2.00000 128 -6.2904 2.00000 129 -6.2607 2.00000 130 -6.2368 2.00000 131 -6.1495 2.00000 132 -6.1275 2.00000 133 -5.5406 2.00000 134 -5.4949 2.00000 135 -5.3386 2.00000 136 -5.2769 2.00000 137 -5.0990 2.00000 138 -5.0565 2.00000 139 -4.9425 2.00000 140 -4.8697 2.00000 141 -4.6653 2.00000 142 -4.6490 2.00000 143 -4.5263 2.00000 144 -4.4856 2.00000 145 -4.4586 2.00000 146 -4.4318 2.00000 147 -4.1762 2.00000 148 -4.1758 2.00000 149 -4.0773 2.00000 150 -4.0330 2.00000 151 -3.9884 2.00000 152 -3.9825 2.00000 153 -3.6254 2.00000 154 -3.5769 2.00000 155 -2.6687 2.00000 156 -2.6505 2.00000 157 -2.5288 2.00000 158 -2.4730 2.00000 159 -2.2807 2.00000 160 -2.2781 2.00000 161 -0.9877 0.00000 162 -0.2218 0.00000 163 0.4850 0.00000 164 0.6594 0.00000 165 0.8706 0.00000 166 1.3863 0.00000 167 1.5374 0.00000 168 1.7354 0.00000 169 1.9242 0.00000 170 2.1061 0.00000 171 2.2178 0.00000 172 2.3867 0.00000 173 2.4942 0.00000 174 2.5855 0.00000 175 2.6161 0.00000 176 2.6950 0.00000 177 2.8686 0.00000 178 2.9855 0.00000 179 3.0290 0.00000 180 3.1018 0.00000 181 3.1320 0.00000 182 3.1846 0.00000 183 3.3554 0.00000 184 3.3796 0.00000 185 3.4494 0.00000 186 3.5208 0.00000 187 3.5518 0.00000 188 3.5816 0.00000 189 3.7729 0.00000 190 3.9346 0.00000 191 3.9908 0.00000 192 4.0782 0.00000 193 4.2392 0.00000 194 4.2849 0.00000 195 4.3381 0.00000 196 4.4207 0.00000 197 4.4390 0.00000 198 4.4661 0.00000 199 4.6305 0.00000 200 4.6608 0.00000 201 4.7411 0.00000 202 4.8134 0.00000 203 4.8941 0.00000 204 4.9907 0.00000 205 5.0297 0.00000 206 5.1244 0.00000 207 5.1640 0.00000 208 5.2210 0.00000 209 5.2828 0.00000 210 5.3030 0.00000 211 5.3485 0.00000 212 5.3880 0.00000 213 5.5217 0.00000 214 5.5597 0.00000 215 5.6665 0.00000 216 5.6694 0.00000 217 5.7544 0.00000 218 5.8022 0.00000 219 5.8116 0.00000 220 5.8435 0.00000 221 5.8695 0.00000 222 5.8737 0.00000 223 5.9605 0.00000 224 6.0326 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5898 2.00000 2 -28.5898 2.00000 3 -26.1308 2.00000 4 -26.1308 2.00000 5 -25.6662 2.00000 6 -25.6662 2.00000 7 -25.5548 2.00000 8 -25.5548 2.00000 9 -25.2559 2.00000 10 -25.2559 2.00000 11 -25.1165 2.00000 12 -25.1165 2.00000 13 -24.7801 2.00000 14 -24.7801 2.00000 15 -24.6728 2.00000 16 -24.6728 2.00000 17 -24.4235 2.00000 18 -24.4235 2.00000 19 -24.3821 2.00000 20 -24.3821 2.00000 21 -24.1686 2.00000 22 -24.1686 2.00000 23 -23.3306 2.00000 24 -23.3306 2.00000 25 -23.2349 2.00000 26 -23.2349 2.00000 27 -22.1481 2.00000 28 -22.1481 2.00000 29 -21.8775 2.00000 30 -21.8775 2.00000 31 -21.7175 2.00000 32 -21.7175 2.00000 33 -21.4004 2.00000 34 -21.4004 2.00000 35 -20.6792 2.00000 36 -20.6792 2.00000 37 -20.5341 2.00000 38 -20.5341 2.00000 39 -20.3806 2.00000 40 -20.3806 2.00000 41 -14.7559 2.00000 42 -14.7559 2.00000 43 -13.9357 2.00000 44 -13.9357 2.00000 45 -13.6566 2.00000 46 -13.6566 2.00000 47 -13.4987 2.00000 48 -13.4987 2.00000 49 -12.9113 2.00000 50 -12.9113 2.00000 51 -12.8078 2.00000 52 -12.8078 2.00000 53 -12.6740 2.00000 54 -12.6740 2.00000 55 -11.9381 2.00000 56 -11.9381 2.00000 57 -11.7118 2.00000 58 -11.7118 2.00000 59 -11.5275 2.00000 60 -11.5275 2.00000 61 -11.1752 2.00000 62 -11.1752 2.00000 63 -11.0666 2.00000 64 -11.0666 2.00000 65 -10.9178 2.00000 66 -10.9178 2.00000 67 -10.7740 2.00000 68 -10.7740 2.00000 69 -10.5243 2.00000 70 -10.5243 2.00000 71 -10.3498 2.00000 72 -10.3498 2.00000 73 -10.1465 2.00000 74 -10.1465 2.00000 75 -10.1024 2.00000 76 -10.1024 2.00000 77 -9.8474 2.00000 78 -9.8474 2.00000 79 -9.8171 2.00000 80 -9.8171 2.00000 81 -9.7374 2.00000 82 -9.7374 2.00000 83 -9.5238 2.00000 84 -9.5238 2.00000 85 -9.0684 2.00000 86 -9.0684 2.00000 87 -8.7233 2.00000 88 -8.7233 2.00000 89 -8.5524 2.00000 90 -8.5524 2.00000 91 -8.4655 2.00000 92 -8.4655 2.00000 93 -8.3156 2.00000 94 -8.3156 2.00000 95 -8.2977 2.00000 96 -8.2977 2.00000 97 -8.1592 2.00000 98 -8.1592 2.00000 99 -8.0368 2.00000 100 -8.0368 2.00000 101 -8.0185 2.00000 102 -8.0185 2.00000 103 -7.8858 2.00000 104 -7.8858 2.00000 105 -7.8473 2.00000 106 -7.8473 2.00000 107 -7.7862 2.00000 108 -7.7862 2.00000 109 -7.7559 2.00000 110 -7.7559 2.00000 111 -7.5648 2.00000 112 -7.5648 2.00000 113 -7.5365 2.00000 114 -7.5365 2.00000 115 -7.2841 2.00000 116 -7.2841 2.00000 117 -6.9759 2.00000 118 -6.9759 2.00000 119 -6.9168 2.00000 120 -6.9168 2.00000 121 -6.7552 2.00000 122 -6.7552 2.00000 123 -6.5384 2.00000 124 -6.5384 2.00000 125 -6.4004 2.00000 126 -6.4004 2.00000 127 -6.3192 2.00000 128 -6.3192 2.00000 129 -6.2604 2.00000 130 -6.2604 2.00000 131 -6.0724 2.00000 132 -6.0724 2.00000 133 -5.4646 2.00000 134 -5.4646 2.00000 135 -5.3082 2.00000 136 -5.3082 2.00000 137 -5.1177 2.00000 138 -5.1177 2.00000 139 -4.8954 2.00000 140 -4.8954 2.00000 141 -4.6286 2.00000 142 -4.6286 2.00000 143 -4.5049 2.00000 144 -4.5049 2.00000 145 -4.4492 2.00000 146 -4.4492 2.00000 147 -4.1651 2.00000 148 -4.1651 2.00000 149 -4.0528 2.00000 150 -4.0528 2.00000 151 -4.0032 2.00000 152 -4.0032 2.00000 153 -3.6065 2.00000 154 -3.6065 2.00000 155 -2.6643 2.00000 156 -2.6643 2.00000 157 -2.5025 2.00000 158 -2.5025 2.00000 159 -2.2784 2.00000 160 -2.2784 2.00000 161 -0.9077 0.00000 162 -0.9077 0.00000 163 0.5442 0.00000 164 0.5442 0.00000 165 1.3987 0.00000 166 1.3987 0.00000 167 1.6686 0.00000 168 1.6686 0.00000 169 2.0366 0.00000 170 2.0366 0.00000 171 2.2885 0.00000 172 2.2885 0.00000 173 2.6041 0.00000 174 2.6041 0.00000 175 2.6801 0.00000 176 2.6801 0.00000 177 2.8721 0.00000 178 2.8721 0.00000 179 2.9879 0.00000 180 2.9879 0.00000 181 3.1210 0.00000 182 3.1210 0.00000 183 3.2652 0.00000 184 3.2652 0.00000 185 3.4569 0.00000 186 3.4569 0.00000 187 3.5991 0.00000 188 3.5991 0.00000 189 3.7943 0.00000 190 3.7943 0.00000 191 3.9269 0.00000 192 3.9269 0.00000 193 4.3136 0.00000 194 4.3136 0.00000 195 4.3967 0.00000 196 4.3967 0.00000 197 4.4510 0.00000 198 4.4510 0.00000 199 4.6157 0.00000 200 4.6157 0.00000 201 4.8413 0.00000 202 4.8413 0.00000 203 4.9201 0.00000 204 4.9201 0.00000 205 5.0135 0.00000 206 5.0135 0.00000 207 5.2230 0.00000 208 5.2230 0.00000 209 5.3521 0.00000 210 5.3521 0.00000 211 5.4407 0.00000 212 5.4407 0.00000 213 5.4993 0.00000 214 5.4993 0.00000 215 5.6202 0.00000 216 5.6202 0.00000 217 5.7694 0.00000 218 5.7694 0.00000 219 5.9149 0.00000 220 5.9149 0.00000 221 5.9943 0.00000 222 5.9943 0.00000 223 6.0624 0.00000 224 6.0624 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5880 2.00000 2 -28.5876 2.00000 3 -26.1304 2.00000 4 -26.1286 2.00000 5 -25.6651 2.00000 6 -25.6496 2.00000 7 -25.5792 2.00000 8 -25.5652 2.00000 9 -25.2506 2.00000 10 -25.2319 2.00000 11 -25.1610 2.00000 12 -25.1111 2.00000 13 -24.7810 2.00000 14 -24.7775 2.00000 15 -24.7297 2.00000 16 -24.7152 2.00000 17 -24.4974 2.00000 18 -24.4768 2.00000 19 -24.2690 2.00000 20 -24.2630 2.00000 21 -24.1527 2.00000 22 -24.1504 2.00000 23 -23.3354 2.00000 24 -23.3274 2.00000 25 -23.2374 2.00000 26 -23.2323 2.00000 27 -22.1438 2.00000 28 -22.1435 2.00000 29 -21.9366 2.00000 30 -21.9201 2.00000 31 -21.7024 2.00000 32 -21.6472 2.00000 33 -21.4112 2.00000 34 -21.3608 2.00000 35 -20.7204 2.00000 36 -20.6356 2.00000 37 -20.5594 2.00000 38 -20.5408 2.00000 39 -20.4031 2.00000 40 -20.3511 2.00000 41 -14.7960 2.00000 42 -14.7931 2.00000 43 -13.9412 2.00000 44 -13.9396 2.00000 45 -13.7611 2.00000 46 -13.7462 2.00000 47 -13.4388 2.00000 48 -13.4117 2.00000 49 -13.1115 2.00000 50 -13.0761 2.00000 51 -12.8190 2.00000 52 -12.8179 2.00000 53 -12.5766 2.00000 54 -12.5357 2.00000 55 -11.9052 2.00000 56 -11.8101 2.00000 57 -11.7121 2.00000 58 -11.7068 2.00000 59 -11.4952 2.00000 60 -11.3177 2.00000 61 -11.2196 2.00000 62 -11.1214 2.00000 63 -11.0659 2.00000 64 -11.0633 2.00000 65 -10.9545 2.00000 66 -10.9023 2.00000 67 -10.8248 2.00000 68 -10.6845 2.00000 69 -10.5701 2.00000 70 -10.3768 2.00000 71 -10.3231 2.00000 72 -10.1965 2.00000 73 -10.1473 2.00000 74 -10.1409 2.00000 75 -10.0992 2.00000 76 -10.0912 2.00000 77 -10.0227 2.00000 78 -9.9928 2.00000 79 -9.7591 2.00000 80 -9.7490 2.00000 81 -9.7407 2.00000 82 -9.6815 2.00000 83 -9.5423 2.00000 84 -9.4665 2.00000 85 -9.1384 2.00000 86 -9.1300 2.00000 87 -8.7708 2.00000 88 -8.7675 2.00000 89 -8.6566 2.00000 90 -8.5918 2.00000 91 -8.3827 2.00000 92 -8.3730 2.00000 93 -8.3343 2.00000 94 -8.3015 2.00000 95 -8.2798 2.00000 96 -8.2697 2.00000 97 -8.2033 2.00000 98 -8.1651 2.00000 99 -8.1203 2.00000 100 -8.1096 2.00000 101 -8.0244 2.00000 102 -8.0044 2.00000 103 -7.9138 2.00000 104 -7.8894 2.00000 105 -7.8657 2.00000 106 -7.8114 2.00000 107 -7.8105 2.00000 108 -7.7052 2.00000 109 -7.6991 2.00000 110 -7.6537 2.00000 111 -7.6339 2.00000 112 -7.6002 2.00000 113 -7.5638 2.00000 114 -7.5154 2.00000 115 -7.3716 2.00000 116 -7.2102 2.00000 117 -7.0820 2.00000 118 -6.9804 2.00000 119 -6.8930 2.00000 120 -6.8014 2.00000 121 -6.7777 2.00000 122 -6.7494 2.00000 123 -6.5840 2.00000 124 -6.4936 2.00000 125 -6.4677 2.00000 126 -6.4034 2.00000 127 -6.3925 2.00000 128 -6.3182 2.00000 129 -6.2506 2.00000 130 -6.2402 2.00000 131 -6.1392 2.00000 132 -6.1280 2.00000 133 -5.5607 2.00000 134 -5.4658 2.00000 135 -5.3310 2.00000 136 -5.2645 2.00000 137 -5.0828 2.00000 138 -5.0786 2.00000 139 -4.9524 2.00000 140 -4.8807 2.00000 141 -4.6509 2.00000 142 -4.6342 2.00000 143 -4.5457 2.00000 144 -4.5121 2.00000 145 -4.4699 2.00000 146 -4.4112 2.00000 147 -4.1615 2.00000 148 -4.1562 2.00000 149 -4.0882 2.00000 150 -4.0494 2.00000 151 -4.0015 2.00000 152 -3.9712 2.00000 153 -3.6264 2.00000 154 -3.5694 2.00000 155 -2.6664 2.00000 156 -2.6555 2.00000 157 -2.5501 2.00000 158 -2.4487 2.00000 159 -2.2970 2.00000 160 -2.2589 2.00000 161 -0.6269 0.00000 162 -0.6105 0.00000 163 0.3661 0.00000 164 0.4926 0.00000 165 1.1019 0.00000 166 1.1556 0.00000 167 1.6861 0.00000 168 1.8462 0.00000 169 2.0736 0.00000 170 2.1301 0.00000 171 2.2526 0.00000 172 2.4031 0.00000 173 2.5133 0.00000 174 2.5344 0.00000 175 2.7746 0.00000 176 2.7791 0.00000 177 2.8708 0.00000 178 2.9488 0.00000 179 3.0687 0.00000 180 3.1320 0.00000 181 3.1460 0.00000 182 3.1964 0.00000 183 3.3360 0.00000 184 3.3912 0.00000 185 3.4211 0.00000 186 3.5421 0.00000 187 3.5510 0.00000 188 3.6346 0.00000 189 3.6645 0.00000 190 3.7423 0.00000 191 3.9654 0.00000 192 4.0126 0.00000 193 4.1679 0.00000 194 4.1844 0.00000 195 4.2918 0.00000 196 4.4124 0.00000 197 4.5445 0.00000 198 4.5452 0.00000 199 4.6567 0.00000 200 4.6882 0.00000 201 4.8107 0.00000 202 4.8125 0.00000 203 4.8696 0.00000 204 4.8997 0.00000 205 4.9426 0.00000 206 5.0252 0.00000 207 5.1294 0.00000 208 5.1484 0.00000 209 5.1988 0.00000 210 5.3618 0.00000 211 5.4320 0.00000 212 5.4618 0.00000 213 5.5374 0.00000 214 5.5449 0.00000 215 5.5826 0.00000 216 5.6063 0.00000 217 5.6352 0.00000 218 5.7351 0.00000 219 5.7787 0.00000 220 5.8023 0.00000 221 5.8428 0.00000 222 5.8784 0.00000 223 5.9163 0.00000 224 5.9639 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.981 -0.002 0.010 -0.009 -0.004 0.020 -0.018 -0.000 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.010 -0.000 6.905 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.341 -0.001 -0.004 10.342 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.020 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.001 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.001 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.885 -0.041 0.006 -0.035 0.023 -0.001 0.004 -0.004 0.005 0.014 -0.010 -0.019 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.006 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 -0.000 -0.003 -0.002 -0.004 -0.013 -0.035 0.001 0.007 0.096 -0.011 -0.001 -0.010 0.001 -0.005 -0.000 0.002 0.013 -0.005 0.023 -0.002 0.002 -0.011 0.113 -0.000 0.001 -0.012 -0.009 -0.003 0.006 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.005 -0.000 -0.000 -0.005 -0.009 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.003 -0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.012 -0.010 0.000 -0.002 0.002 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.019 0.001 -0.004 0.013 -0.014 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.013 -0.005 0.005 0.001 0.001 -0.001 0.006 0.012 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288463 Edisp (eV): -5.39775 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80828.15183 81343.74030-87878.71385 -349.56029 322.57092 375.24833 Hartree 85601.37041 85978.93290-80059.53503 -206.57001 145.85301 230.05088 E(xc) -1470.73455 -1469.93361 -1473.20542 -0.65193 0.93959 1.06686 Local ************************163574.64762 535.59585 -427.21220 -577.33852 n-local -842.43315 -833.34754 -857.38350 -2.29397 -0.79675 0.57907 augment 207.46093 208.12843 219.72041 1.29231 -2.72331 -1.67625 Kinetic 6077.33246 6071.60900 6263.68918 21.29792 -38.37668 -28.08823 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85267 -6.75553 -6.01216 0.15274 -0.06968 -0.04236 ------------------------------------------------------------------------------------- Total 2.66323 -0.28720 -4.05411 -0.73738 0.18490 -0.20021 in kB 2.29890 -0.24791 -3.49952 -0.63651 0.15960 -0.17282 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.500E+01 -.884E+00 0.148E+03 -.406E+01 0.111E+01 -.150E+03 -.836E+00 -.232E+00 0.119E+01 -.500E-04 -.330E-04 -.277E-03 0.500E+01 -.884E+00 0.148E+03 -.406E+01 0.111E+01 -.150E+03 -.836E+00 -.232E+00 0.119E+01 -.500E-04 -.330E-04 -.277E-03 -.411E+01 0.115E+01 -.287E+03 0.393E+01 -.176E+01 0.286E+03 0.182E+00 0.557E+00 0.106E+01 -.153E-03 -.750E-04 -.119E-02 -.411E+01 0.115E+01 -.287E+03 0.393E+01 -.176E+01 0.286E+03 0.182E+00 0.557E+00 0.106E+01 -.153E-03 -.750E-04 -.119E-02 -.361E+01 -.346E+01 -.296E+03 0.293E+01 0.516E+01 0.290E+03 0.645E+00 -.180E+01 0.581E+01 -.572E-04 -.163E-03 0.655E-03 -.713E+00 0.577E+01 0.998E+03 -.227E+00 -.825E+01 -.100E+04 0.109E+01 0.260E+01 0.476E+01 -.139E-03 0.873E-04 -.191E-02 -.361E+01 -.346E+01 -.296E+03 0.293E+01 0.516E+01 0.290E+03 0.645E+00 -.180E+01 0.581E+01 -.572E-04 -.163E-03 0.655E-03 -.713E+00 0.577E+01 0.998E+03 -.227E+00 -.825E+01 -.100E+04 0.109E+01 0.260E+01 0.476E+01 -.139E-03 0.873E-04 -.191E-02 -.189E+03 0.117E+03 -.210E+03 0.225E+03 -.139E+03 0.202E+03 -.358E+02 0.224E+02 0.829E+01 -.281E-03 -.269E-03 0.146E-02 0.205E+03 -.128E+03 0.119E+04 -.238E+03 0.152E+03 -.122E+04 0.332E+02 -.237E+02 0.243E+02 0.757E-03 -.730E-03 -.207E-02 -.189E+03 0.117E+03 -.210E+03 0.225E+03 -.139E+03 0.202E+03 -.358E+02 0.224E+02 0.829E+01 -.281E-03 -.269E-03 0.146E-02 0.205E+03 -.128E+03 0.119E+04 -.238E+03 0.152E+03 -.122E+04 0.332E+02 -.237E+02 0.243E+02 0.757E-03 -.730E-03 -.207E-02 0.800E+00 -.835E+02 -.877E+03 -.618E+00 0.937E+02 0.908E+03 -.191E+00 -.102E+02 -.308E+02 -.455E-03 -.338E-03 -.744E-03 -.274E+02 0.240E+03 0.124E+04 0.329E+02 -.284E+03 -.127E+04 -.553E+01 0.432E+02 0.292E+02 0.305E-02 -.303E-02 0.155E-02 0.800E+00 -.835E+02 -.877E+03 -.618E+00 0.937E+02 0.908E+03 -.191E+00 -.102E+02 -.308E+02 -.455E-03 -.338E-03 -.744E-03 -.274E+02 0.240E+03 0.124E+04 0.329E+02 -.284E+03 -.127E+04 -.553E+01 0.432E+02 0.292E+02 0.305E-02 -.303E-02 0.155E-02 -.121E+02 -.209E+03 0.156E+02 0.143E+02 0.251E+03 -.452E+02 -.222E+01 -.417E+02 0.296E+02 0.695E-03 -.120E-03 0.155E-02 0.710E+02 0.921E+02 0.461E+03 -.786E+02 -.105E+03 -.430E+03 0.761E+01 0.129E+02 -.309E+02 0.300E-03 0.814E-03 -.103E-02 -.121E+02 -.209E+03 0.156E+02 0.143E+02 0.251E+03 -.452E+02 -.222E+01 -.417E+02 0.296E+02 0.695E-03 -.120E-03 0.155E-02 0.710E+02 0.921E+02 0.461E+03 -.786E+02 -.105E+03 -.430E+03 0.761E+01 0.129E+02 -.309E+02 0.300E-03 0.814E-03 -.103E-02 0.174E+03 0.137E+03 -.202E+03 -.208E+03 -.162E+03 0.190E+03 0.343E+02 0.256E+02 0.116E+02 -.378E-03 -.461E-03 0.330E-03 -.231E+03 -.110E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.752E+01 0.600E-03 -.723E-03 -.140E-02 0.174E+03 0.137E+03 -.202E+03 -.208E+03 -.162E+03 0.190E+03 0.343E+02 0.256E+02 0.116E+02 -.378E-03 -.461E-03 0.330E-03 -.231E+03 -.110E+03 0.104E+04 0.264E+03 0.130E+03 -.105E+04 -.335E+02 -.210E+02 0.752E+01 0.600E-03 -.723E-03 -.140E-02 -.445E+01 -.172E+02 0.193E+03 -.106E+02 0.922E+01 -.228E+03 0.150E+02 0.795E+01 0.347E+02 0.128E-02 -.164E-03 0.128E-02 0.255E+02 0.156E+02 0.623E+03 -.189E+02 -.242E+02 -.593E+03 -.662E+01 0.861E+01 -.301E+02 0.194E-02 -.139E-02 -.307E-02 -.445E+01 -.172E+02 0.193E+03 -.106E+02 0.922E+01 -.228E+03 0.150E+02 0.795E+01 0.347E+02 0.128E-02 -.164E-03 0.128E-02 0.255E+02 0.156E+02 0.623E+03 -.189E+02 -.242E+02 -.593E+03 -.662E+01 0.861E+01 -.301E+02 0.194E-02 -.139E-02 -.307E-02 -.303E+02 0.503E+02 0.107E+03 0.617E+02 -.687E+02 -.860E+02 -.314E+02 0.185E+02 -.211E+02 -.321E-03 -.165E-02 0.967E-05 0.494E+02 -.526E+02 0.771E+03 -.751E+02 0.618E+02 -.763E+03 0.255E+02 -.919E+01 -.794E+01 0.533E-03 0.212E-03 -.156E-02 -.303E+02 0.503E+02 0.107E+03 0.617E+02 -.687E+02 -.860E+02 -.314E+02 0.185E+02 -.211E+02 -.321E-03 -.165E-02 0.967E-05 0.494E+02 -.526E+02 0.771E+03 -.751E+02 0.618E+02 -.763E+03 0.255E+02 -.919E+01 -.794E+01 0.533E-03 0.212E-03 -.156E-02 0.524E+02 -.289E+02 0.178E+03 -.747E+02 0.398E+02 -.150E+03 0.221E+02 -.111E+02 -.283E+02 0.114E-02 0.346E-03 0.253E-03 -.491E+02 -.146E+02 0.504E+03 0.350E+02 0.254E+01 -.477E+03 0.141E+02 0.121E+02 -.272E+02 0.244E-02 0.737E-03 -.563E-03 0.524E+02 -.289E+02 0.178E+03 -.747E+02 0.398E+02 -.150E+03 0.221E+02 -.111E+02 -.283E+02 0.114E-02 0.346E-03 0.253E-03 -.491E+02 -.146E+02 0.504E+03 0.350E+02 0.254E+01 -.477E+03 0.141E+02 0.121E+02 -.272E+02 0.244E-02 0.737E-03 -.563E-03 -.436E+01 -.158E+01 -.795E+03 -.123E+02 0.469E+01 0.824E+03 0.166E+02 -.314E+01 -.285E+02 -.640E-03 0.729E-03 -.138E-02 0.444E+02 -.629E+01 -.110E+04 -.634E+02 0.220E+02 0.113E+04 0.191E+02 -.157E+02 -.301E+02 -.691E-03 -.171E-02 -.549E-02 -.436E+01 -.158E+01 -.795E+03 -.123E+02 0.469E+01 0.824E+03 0.166E+02 -.314E+01 -.285E+02 -.640E-03 0.729E-03 -.138E-02 0.444E+02 -.629E+01 -.110E+04 -.634E+02 0.220E+02 0.113E+04 0.191E+02 -.157E+02 -.301E+02 -.691E-03 -.171E-02 -.549E-02 0.629E+00 -.204E+01 -.756E+03 0.159E+02 0.595E+01 0.783E+03 -.165E+02 -.388E+01 -.269E+02 -.213E-02 0.518E-04 -.365E-02 -.353E+02 0.124E+02 -.110E+04 0.567E+02 0.610E+01 0.112E+04 -.215E+02 -.186E+02 -.259E+02 -.293E-02 0.137E-02 -.380E-02 0.629E+00 -.204E+01 -.756E+03 0.159E+02 0.595E+01 0.783E+03 -.165E+02 -.388E+01 -.269E+02 -.213E-02 0.518E-04 -.365E-02 -.353E+02 0.124E+02 -.110E+04 0.567E+02 0.610E+01 0.112E+04 -.215E+02 -.186E+02 -.259E+02 -.293E-02 0.137E-02 -.380E-02 -.534E+02 -.690E+01 -.113E+04 0.912E+02 -.316E+01 0.112E+04 -.380E+02 0.100E+02 0.153E+02 -.637E-02 0.278E-02 -.632E-02 0.664E+01 -.850E+01 -.409E+03 -.551E+01 0.227E+02 0.435E+03 -.116E+01 -.142E+02 -.260E+02 -.795E-03 -.765E-04 0.257E-03 -.534E+02 -.690E+01 -.113E+04 0.912E+02 -.316E+01 0.112E+04 -.380E+02 0.100E+02 0.153E+02 -.637E-02 0.278E-02 -.632E-02 0.664E+01 -.850E+01 -.409E+03 -.551E+01 0.227E+02 0.435E+03 -.116E+01 -.142E+02 -.260E+02 -.795E-03 -.765E-04 0.257E-03 0.835E+01 -.563E+02 -.230E+02 -.101E+02 0.630E+02 0.278E+02 0.174E+01 -.662E+01 -.483E+01 0.311E-04 0.133E-04 0.214E-03 0.581E+00 0.123E+02 0.171E+03 0.124E+01 -.152E+02 -.175E+03 -.189E+01 0.295E+01 0.391E+01 -.436E-04 0.531E-04 -.302E-03 0.835E+01 -.563E+02 -.230E+02 -.101E+02 0.630E+02 0.278E+02 0.174E+01 -.662E+01 -.483E+01 0.311E-04 0.133E-04 0.214E-03 0.581E+00 0.123E+02 0.171E+03 0.124E+01 -.152E+02 -.175E+03 -.189E+01 0.295E+01 0.391E+01 -.436E-04 0.531E-04 -.302E-03 -.487E+02 0.265E+02 -.626E+01 0.549E+02 -.307E+02 0.973E+01 -.613E+01 0.423E+01 -.346E+01 -.141E-04 0.560E-04 0.161E-03 0.389E+02 -.227E+02 0.161E+03 -.439E+02 0.273E+02 -.165E+03 0.502E+01 -.458E+01 0.397E+01 0.564E-04 -.534E-04 -.313E-03 -.487E+02 0.265E+02 -.626E+01 0.549E+02 -.307E+02 0.973E+01 -.613E+01 0.423E+01 -.346E+01 -.141E-04 0.560E-04 0.161E-03 0.389E+02 -.227E+02 0.161E+03 -.439E+02 0.273E+02 -.165E+03 0.502E+01 -.458E+01 0.397E+01 0.564E-04 -.534E-04 -.313E-03 0.565E+02 0.392E+02 0.790E+02 -.622E+02 -.427E+02 -.837E+02 0.576E+01 0.360E+01 0.470E+01 0.849E-04 -.740E-04 0.854E-04 -.362E+02 -.234E+02 0.113E+03 0.426E+02 0.273E+02 -.112E+03 -.631E+01 -.393E+01 -.761E+00 -.386E-04 0.304E-05 -.324E-03 0.565E+02 0.392E+02 0.790E+02 -.622E+02 -.427E+02 -.837E+02 0.576E+01 0.360E+01 0.470E+01 0.849E-04 -.740E-04 0.854E-04 -.362E+02 -.234E+02 0.113E+03 0.426E+02 0.273E+02 -.112E+03 -.631E+01 -.393E+01 -.761E+00 -.386E-04 0.304E-05 -.324E-03 0.211E+02 -.615E+02 0.109E+02 -.235E+02 0.692E+02 -.102E+02 0.231E+01 -.771E+01 -.692E+00 -.867E-05 -.501E-04 0.215E-03 -.119E+02 0.265E+02 0.191E+03 0.129E+02 -.323E+02 -.195E+03 -.918E+00 0.586E+01 0.440E+01 -.345E-04 0.128E-04 -.402E-03 0.211E+02 -.615E+02 0.109E+02 -.235E+02 0.692E+02 -.102E+02 0.231E+01 -.771E+01 -.692E+00 -.867E-05 -.501E-04 0.215E-03 -.119E+02 0.265E+02 0.191E+03 0.129E+02 -.323E+02 -.195E+03 -.918E+00 0.586E+01 0.440E+01 -.345E-04 0.128E-04 -.402E-03 -.709E+02 -.125E+02 0.677E+02 0.784E+02 0.131E+02 -.701E+02 -.756E+01 -.540E+00 0.245E+01 0.684E-04 0.442E-04 -.896E-04 0.404E+00 -.364E+01 0.158E+03 -.345E+01 0.419E+01 -.162E+03 0.318E+01 -.521E+00 0.447E+01 -.527E-04 0.318E-04 -.456E-03 -.709E+02 -.125E+02 0.677E+02 0.784E+02 0.131E+02 -.701E+02 -.756E+01 -.540E+00 0.245E+01 0.684E-04 0.442E-04 -.896E-04 0.404E+00 -.364E+01 0.158E+03 -.345E+01 0.419E+01 -.162E+03 0.318E+01 -.521E+00 0.447E+01 -.527E-04 0.318E-04 -.456E-03 0.260E+02 0.240E+02 0.776E+02 -.279E+02 -.274E+02 -.807E+02 0.191E+01 0.351E+01 0.332E+01 -.542E-04 -.609E-04 -.229E-03 -.599E+02 -.320E+02 0.114E+03 0.667E+02 0.356E+02 -.116E+03 -.689E+01 -.358E+01 0.175E+01 0.813E-04 0.294E-04 -.223E-03 0.260E+02 0.240E+02 0.776E+02 -.279E+02 -.274E+02 -.807E+02 0.191E+01 0.351E+01 0.332E+01 -.542E-04 -.609E-04 -.229E-03 -.599E+02 -.320E+02 0.114E+03 0.667E+02 0.356E+02 -.116E+03 -.689E+01 -.358E+01 0.175E+01 0.813E-04 0.294E-04 -.223E-03 0.179E+01 -.180E+02 -.485E+02 -.288E+01 0.221E+02 0.432E+02 0.113E+01 -.406E+01 0.542E+01 -.270E-04 0.308E-04 -.865E-04 0.211E+02 0.597E+02 -.141E+03 -.218E+02 -.666E+02 0.138E+03 0.647E+00 0.696E+01 0.296E+01 -.444E-05 -.736E-04 -.592E-03 0.179E+01 -.180E+02 -.485E+02 -.288E+01 0.221E+02 0.432E+02 0.113E+01 -.406E+01 0.542E+01 -.270E-04 0.308E-04 -.865E-04 0.211E+02 0.597E+02 -.141E+03 -.218E+02 -.666E+02 0.138E+03 0.647E+00 0.696E+01 0.296E+01 -.444E-05 -.736E-04 -.592E-03 -.483E+02 0.163E+02 -.106E+03 0.544E+02 -.204E+02 0.104E+03 -.606E+01 0.417E+01 0.165E+01 0.860E-04 0.577E-06 -.236E-03 -.461E+02 -.203E+02 -.148E+03 0.522E+02 0.226E+02 0.145E+03 -.609E+01 -.239E+01 0.316E+01 0.764E-04 -.655E-04 -.579E-03 -.483E+02 0.163E+02 -.106E+03 0.544E+02 -.204E+02 0.104E+03 -.606E+01 0.417E+01 0.165E+01 0.860E-04 0.577E-06 -.236E-03 -.461E+02 -.203E+02 -.148E+03 0.522E+02 0.226E+02 0.145E+03 -.609E+01 -.239E+01 0.316E+01 0.764E-04 -.655E-04 -.579E-03 0.469E+02 0.159E+02 -.104E+03 -.529E+02 -.200E+02 0.102E+03 0.601E+01 0.416E+01 0.139E+01 0.108E-03 0.105E-03 -.182E-03 0.507E+02 -.175E+02 -.148E+03 -.570E+02 0.197E+02 0.145E+03 0.635E+01 -.223E+01 0.331E+01 0.403E-04 0.810E-04 -.450E-03 0.469E+02 0.159E+02 -.104E+03 -.529E+02 -.200E+02 0.102E+03 0.601E+01 0.416E+01 0.139E+01 0.108E-03 0.105E-03 -.182E-03 0.507E+02 -.175E+02 -.148E+03 -.570E+02 0.197E+02 0.145E+03 0.635E+01 -.223E+01 0.331E+01 0.403E-04 0.810E-04 -.450E-03 -.361E+01 -.129E+02 -.404E+02 0.476E+01 0.165E+02 0.352E+02 -.122E+01 -.364E+01 0.538E+01 -.104E-03 -.822E-04 -.205E-04 -.133E+02 0.680E+02 -.161E+03 0.135E+02 -.754E+02 0.159E+03 -.159E+00 0.754E+01 0.175E+01 -.444E-04 0.520E-04 -.666E-03 -.361E+01 -.129E+02 -.404E+02 0.476E+01 0.165E+02 0.352E+02 -.122E+01 -.364E+01 0.538E+01 -.104E-03 -.822E-04 -.205E-04 -.133E+02 0.680E+02 -.161E+03 0.135E+02 -.754E+02 0.159E+03 -.159E+00 0.754E+01 0.175E+01 -.444E-04 0.520E-04 -.666E-03 0.328E+02 -.712E+02 -.186E+03 -.363E+02 0.783E+02 0.185E+03 0.360E+01 -.732E+01 0.815E+00 -.211E-03 -.438E-04 -.977E-03 0.396E+02 0.106E+02 -.151E+01 -.462E+02 -.121E+02 -.280E+01 0.660E+01 0.151E+01 0.433E+01 0.245E-04 0.433E-04 0.165E-03 0.328E+02 -.712E+02 -.186E+03 -.363E+02 0.783E+02 0.185E+03 0.360E+01 -.732E+01 0.815E+00 -.211E-03 -.438E-04 -.977E-03 0.396E+02 0.106E+02 -.151E+01 -.462E+02 -.121E+02 -.280E+01 0.660E+01 0.151E+01 0.433E+01 0.245E-04 0.433E-04 0.165E-03 0.421E+02 0.409E+02 -.243E+03 -.460E+02 -.452E+02 0.248E+03 0.418E+01 0.448E+01 -.544E+01 -.164E-03 -.290E-05 -.101E-02 -.327E+02 0.198E+02 -.889E+01 0.390E+02 -.224E+02 0.499E+01 -.630E+01 0.257E+01 0.387E+01 -.254E-04 -.599E-04 0.169E-03 0.421E+02 0.409E+02 -.243E+03 -.460E+02 -.452E+02 0.248E+03 0.418E+01 0.448E+01 -.544E+01 -.164E-03 -.290E-05 -.101E-02 -.327E+02 0.198E+02 -.889E+01 0.390E+02 -.224E+02 0.499E+01 -.630E+01 0.257E+01 0.387E+01 -.254E-04 -.599E-04 0.169E-03 ----------------------------------------------------------------------------------------------- 0.973E+01 0.115E+02 0.185E+03 -.135E-12 0.107E-13 -.623E-11 -.971E+01 -.115E+02 -.185E+03 -.564E-02 -.763E-02 -.665E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07055 -0.18336 15.18095 0.124345 -0.000611 -0.026844 3.53469 4.76694 15.18095 0.124345 -0.000611 -0.026844 6.80732 9.17769 21.22633 -0.008859 -0.053898 0.000033 3.20209 4.22740 21.22633 -0.008859 -0.053898 0.000033 3.17629 8.17057 18.99743 -0.026866 -0.101725 -0.128941 4.03524 1.44742 12.77152 0.149757 0.111238 0.014305 6.78153 3.22028 18.99743 -0.026866 -0.101725 -0.128941 0.43001 6.39771 12.77152 0.149757 0.111238 0.014305 0.80713 2.40432 18.84166 0.054564 0.037194 -0.001173 6.55371 7.26872 12.27714 0.047089 -0.099485 -0.007061 4.41237 7.35461 18.84166 0.054564 0.037194 -0.001173 2.94847 2.31842 12.27714 0.047089 -0.099485 -0.007061 3.17573 8.67834 20.48280 -0.009775 0.025630 0.061820 4.21159 0.20610 12.04247 -0.000495 -0.076347 0.078108 6.78096 3.72804 20.48280 -0.009775 0.025630 0.061820 0.60636 5.15639 12.04247 -0.000495 -0.076347 0.078108 3.15649 9.34993 18.16304 0.010972 -0.003125 0.032687 3.69173 1.06358 14.24595 0.003744 0.033073 0.081912 6.76172 4.39963 18.16304 0.010972 -0.003125 0.032687 0.08649 6.01388 14.24595 0.003744 0.033073 0.081912 1.99765 7.28709 18.82740 0.011987 0.074956 0.019404 5.31587 2.25156 12.83630 -0.070685 -0.087745 0.021027 5.60288 2.33680 18.82740 0.011987 0.074956 0.019404 1.71064 7.20186 12.83630 -0.070685 -0.087745 0.021027 1.25078 0.63282 16.60842 0.007115 -0.003167 0.020492 5.63786 8.68177 14.15264 0.009592 -0.009529 -0.159787 4.85602 5.58312 16.60842 0.007115 -0.003167 0.020492 2.03262 3.73147 14.15264 0.009592 -0.009529 -0.159787 1.91320 4.98518 16.59240 -0.016430 0.095350 -0.009984 5.01606 4.64767 13.86368 -0.156908 -0.016095 0.030355 5.51844 0.03488 16.59240 -0.016430 0.095350 -0.009984 1.41082 9.59796 13.86368 -0.156908 -0.016095 0.030355 0.68606 7.78510 15.96318 -0.063505 -0.222342 -0.231056 6.87429 1.88084 14.78906 -0.068446 0.021938 -0.161462 4.29130 2.83480 15.96318 -0.063505 -0.222342 -0.231056 3.26906 6.83113 14.78906 -0.068446 0.021938 -0.161462 1.16612 0.60861 20.72104 -0.029746 -0.044475 -0.058765 1.09549 7.83660 21.93014 0.029181 -0.008470 -0.002664 4.77136 5.55891 20.72104 -0.029746 -0.044475 -0.058765 4.70072 2.88630 21.93014 0.029181 -0.008470 -0.002664 1.60091 5.49466 20.62564 0.045883 0.025748 -0.172647 1.69167 2.98592 22.02249 -0.080045 -0.065348 -0.066876 5.20615 0.54436 20.62564 0.045883 0.025748 -0.172647 5.29690 7.93622 22.02249 -0.080045 -0.065348 -0.066876 3.04211 5.28340 23.09647 -0.224878 -0.025723 0.154129 3.23626 3.39872 19.39322 -0.020935 -0.005602 -0.023129 6.64734 0.33311 23.09647 -0.224878 -0.025723 0.154129 6.84150 8.34901 19.39322 -0.020935 -0.005602 -0.023129 1.06157 1.39300 17.18463 -0.073985 0.041703 -0.025795 6.02790 8.09096 13.36979 -0.056764 0.047517 0.109935 4.66681 6.34330 17.18463 -0.073985 0.041703 -0.025795 2.42266 3.14067 13.36979 -0.056764 0.047517 0.109935 1.97762 0.14210 17.04010 -0.012792 -0.054869 -0.004937 5.01310 9.26296 13.65188 0.029821 -0.002943 -0.118759 5.58285 5.09240 17.04010 -0.012792 -0.054869 -0.004937 1.40787 4.31266 13.65188 0.029821 -0.002943 -0.118759 1.21832 4.57519 16.03637 -0.021912 0.034147 -0.003596 5.86475 5.15813 13.95775 0.042248 0.004561 0.027066 4.82356 9.52549 16.03637 -0.021912 0.034147 -0.003596 2.25951 0.20783 13.95775 0.042248 0.004561 0.027066 1.61918 5.92195 16.66427 0.020839 -0.088746 -0.017553 5.15657 3.84939 13.27907 0.040467 0.032464 0.009056 5.22441 0.97165 16.66427 0.020839 -0.088746 -0.017553 1.55133 8.79968 13.27907 0.040467 0.032464 0.009056 1.62139 7.84862 15.65666 -0.051397 0.048109 0.037003 6.27023 1.99051 13.93842 0.113254 0.026612 0.120891 5.22662 2.89833 15.65666 -0.051397 0.048109 0.037003 2.66499 6.94081 13.93842 0.113254 0.026612 0.120891 0.33366 7.06873 15.26344 0.050786 0.200886 0.162803 0.51501 2.32478 14.56097 -0.104188 -0.029653 0.004843 3.93889 2.11843 15.26344 0.050786 0.200886 0.162803 4.12025 7.27507 14.56097 -0.104188 -0.029653 0.004843 1.00617 1.20662 19.91679 0.021246 0.001172 0.074355 1.01903 6.92811 21.52984 -0.010837 0.041337 -0.006906 4.61141 6.15691 19.91679 0.021246 0.001172 0.074355 4.62427 1.97781 21.52984 -0.010837 0.041337 -0.006906 1.96339 0.05736 20.49146 -0.020370 0.025995 0.068318 1.93274 8.15633 21.47912 -0.053559 -0.025525 0.041329 5.56863 5.00766 20.49146 -0.020370 0.025995 0.068318 5.53798 3.20604 21.47912 -0.053559 -0.025525 0.041329 0.79914 4.93497 20.42790 0.047454 0.070758 0.025595 0.84908 3.27279 21.57136 0.069534 -0.080148 0.016310 4.40437 -0.01532 20.42790 0.047454 0.070758 0.025595 4.45431 8.22309 21.57136 0.069534 -0.080148 0.016310 1.78082 6.06164 19.79476 -0.050818 -0.051976 0.163043 1.70603 2.02210 21.78438 0.027002 0.101977 -0.013235 5.38606 1.11134 19.79476 -0.050818 -0.051976 0.163043 5.31126 6.97240 21.78438 0.027002 0.101977 -0.013235 2.59013 6.14983 23.01066 0.053621 -0.180921 0.081403 2.43201 3.20731 18.85857 0.000964 0.025266 0.037164 6.19537 1.19953 23.01066 0.053621 -0.180921 0.081403 6.03725 8.15761 18.85857 0.000964 0.025266 0.037164 -1.08557 -0.18239 23.74826 0.205624 0.193027 -0.247687 0.42424 8.01880 18.90268 0.017106 0.017810 -0.004532 2.51966 4.76790 23.74826 0.205624 0.193027 -0.247687 4.02948 3.06850 18.90268 0.017106 0.017810 -0.004532 ----------------------------------------------------------------------------------- total drift: 0.008496 -0.000865 0.005052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8781420345 eV energy without entropy= -504.8781420345 energy(sigma->0) = -504.87814203 d Force = 0.8914123E-02[ 0.815E-02, 0.968E-02] d Energy = 0.8912762E-02 0.136E-05 d Force =-0.4454484E+02[-0.445E+02,-0.446E+02] d Ewald =-0.4454485E+02 0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008913 1 .order -0.008914 -0.009680 -0.008149 (g-gl).g = 0.414E-01 g.g = 0.121E+00 gl.gl = 0.721E-01 g(Force) = 0.121E+00 g(Stress)= 0.000E+00 ortho = 0.896E-02 gamma = 0.57470 trial = 0.07651 opt step = 0.30605 (harmonic = 0.48381) maximal distance =0.03291128 next E = -504.899832 (d E = -0.03060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9678152E-01 (-0.5492053E+01) number of electron 320.0000007 magnetization augmentation part 24.2673746 magnetization free energy = -0.499383599811E+03 energy without entropy= -0.499383599811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1127908E+00 (-0.1199176E+00) number of electron 320.0000007 magnetization augmentation part 24.2727891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 0.9369 free energy = -0.499496390574E+03 energy without entropy= -0.499496390574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4978161E-02 (-0.2264739E-02) number of electron 320.0000007 magnetization augmentation part 24.2693945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 0.9817 1.7457 free energy = -0.499491412414E+03 energy without entropy= -0.499491412414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7104493E-03 (-0.1516688E-02) number of electron 320.0000007 magnetization augmentation part 24.2693052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.1165 1.0574 1.0574 free energy = -0.499490701964E+03 energy without entropy= -0.499490701964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9459944E-04 (-0.3510518E-03) number of electron 320.0000007 magnetization augmentation part 24.2686289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.4463 1.0797 1.0797 0.8196 free energy = -0.499490796564E+03 energy without entropy= -0.499490796564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1088619E-03 (-0.4136831E-04) number of electron 320.0000007 magnetization augmentation part 24.2687898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.4597 1.2760 1.1514 0.9907 0.9907 free energy = -0.499490905426E+03 energy without entropy= -0.499490905426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4939033E-04 (-0.8377621E-05) number of electron 320.0000007 magnetization augmentation part 24.2688605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.6165 1.6467 1.2748 0.8502 0.9872 0.9872 free energy = -0.499490954816E+03 energy without entropy= -0.499490954816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4706068E-04 (-0.1994472E-05) number of electron 320.0000007 magnetization augmentation part 24.2687663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.5886 1.8809 1.1895 1.0661 0.9660 0.9498 0.9498 free energy = -0.499491001877E+03 energy without entropy= -0.499491001877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2837233E-04 (-0.2993111E-06) number of electron 320.0000007 magnetization augmentation part 24.2688143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 2.6658 2.2696 1.3959 1.3959 0.9786 0.9786 0.9162 0.9425 free energy = -0.499491030249E+03 energy without entropy= -0.499491030249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3915683E-04 (-0.3913117E-06) number of electron 320.0000007 magnetization augmentation part 24.2688430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 2.7742 2.3913 1.7331 0.9538 0.9538 1.1765 1.0641 1.0641 0.8519 free energy = -0.499491069406E+03 energy without entropy= -0.499491069406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1937649E-04 (-0.1902490E-06) number of electron 320.0000007 magnetization augmentation part 24.2688298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 3.2404 2.6058 1.9272 1.3094 1.3094 0.9789 0.9789 1.0540 0.8508 0.8508 free energy = -0.499491088782E+03 energy without entropy= -0.499491088782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1788833E-04 (-0.1795227E-06) number of electron 320.0000007 magnetization augmentation part 24.2688104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 3.3586 2.5463 1.8368 1.4877 1.1309 1.0361 1.0361 0.9310 0.8443 0.8966 0.8966 free energy = -0.499491106671E+03 energy without entropy= -0.499491106671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 456( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4703303E-05 (-0.4055635E-07) number of electron 320.0000007 magnetization augmentation part 24.2688104 magnetization free energy = -0.499491111374E+03 energy without entropy= -0.499491111374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7115 2 -41.7115 3 -44.7586 4 -44.7586 5-100.1412 6 -96.3731 7-100.1412 8 -96.3731 9 -79.9054 10 -75.9991 11 -79.9054 12 -75.9991 13 -80.2462 14 -75.7265 15 -80.2462 16 -75.7265 17 -79.4734 18 -76.3867 19 -79.4734 20 -76.3867 21 -79.8382 22 -76.2484 23 -79.8382 24 -76.2484 25 -78.5138 26 -77.1531 27 -78.5138 28 -77.1531 29 -78.5938 30 -76.7637 31 -78.5938 32 -76.7637 33 -77.5338 34 -77.3909 35 -77.5338 36 -77.3909 37 -80.8044 38 -80.7028 39 -80.8044 40 -80.7028 41 -80.7379 42 -80.7246 43 -80.7379 44 -80.7246 45 -81.4660 46 -79.9841 47 -81.4660 48 -79.9841 49 -42.4911 50 -39.4564 51 -42.4911 52 -39.4564 53 -42.2638 54 -40.6006 55 -42.2638 56 -40.6006 57 -42.2468 58 -40.0812 59 -42.2468 60 -40.0812 61 -42.2303 62 -39.9534 63 -42.2303 64 -39.9534 65 -41.4483 66 -39.8180 67 -41.4483 68 -39.8180 69 -39.9345 70 -41.0992 71 -39.9345 72 -41.0992 73 -43.6651 74 -44.1785 75 -43.6651 76 -44.1785 77 -44.2068 78 -44.0491 79 -44.2068 80 -44.0491 81 -44.1386 82 -44.1915 83 -44.1386 84 -44.1915 85 -43.5304 86 -44.2023 87 -43.5304 88 -44.2023 89 -45.1767 90 -43.4186 91 -45.1767 92 -43.4186 93 -45.2248 94 -43.2799 95 -45.2248 96 -43.2799 E-fermi : -1.9748 XC(G=0): -4.2168 alpha+bet : -3.1374 Fermi energy: -1.9748402905 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6101 2.00000 2 -28.5916 2.00000 3 -26.1442 2.00000 4 -26.1229 2.00000 5 -25.7320 2.00000 6 -25.6451 2.00000 7 -25.5498 2.00000 8 -25.4923 2.00000 9 -25.4774 2.00000 10 -25.2551 2.00000 11 -25.1200 2.00000 12 -25.0881 2.00000 13 -24.8012 2.00000 14 -24.7785 2.00000 15 -24.6971 2.00000 16 -24.6895 2.00000 17 -24.4547 2.00000 18 -24.4397 2.00000 19 -24.4241 2.00000 20 -24.3907 2.00000 21 -24.2038 2.00000 22 -24.1081 2.00000 23 -23.3521 2.00000 24 -23.3291 2.00000 25 -23.2419 2.00000 26 -23.2415 2.00000 27 -22.1851 2.00000 28 -22.1838 2.00000 29 -21.9135 2.00000 30 -21.9132 2.00000 31 -21.7598 2.00000 32 -21.6540 2.00000 33 -21.4686 2.00000 34 -21.3361 2.00000 35 -20.7319 2.00000 36 -20.5985 2.00000 37 -20.5982 2.00000 38 -20.5564 2.00000 39 -20.4078 2.00000 40 -20.3585 2.00000 41 -14.9024 2.00000 42 -14.5278 2.00000 43 -14.0074 2.00000 44 -13.9378 2.00000 45 -13.8677 2.00000 46 -13.7850 2.00000 47 -13.5212 2.00000 48 -13.2361 2.00000 49 -12.9608 2.00000 50 -12.8921 2.00000 51 -12.8596 2.00000 52 -12.8435 2.00000 53 -12.6637 2.00000 54 -12.6383 2.00000 55 -12.0586 2.00000 56 -11.9201 2.00000 57 -11.8803 2.00000 58 -11.6893 2.00000 59 -11.6485 2.00000 60 -11.2901 2.00000 61 -11.1969 2.00000 62 -11.1575 2.00000 63 -11.1440 2.00000 64 -11.0294 2.00000 65 -10.9468 2.00000 66 -10.9296 2.00000 67 -10.7810 2.00000 68 -10.6701 2.00000 69 -10.5626 2.00000 70 -10.5390 2.00000 71 -10.3730 2.00000 72 -10.3536 2.00000 73 -10.2584 2.00000 74 -10.1620 2.00000 75 -10.1531 2.00000 76 -10.0457 2.00000 77 -10.0294 2.00000 78 -9.8521 2.00000 79 -9.8165 2.00000 80 -9.8090 2.00000 81 -9.6882 2.00000 82 -9.6708 2.00000 83 -9.5678 2.00000 84 -9.4548 2.00000 85 -9.2343 2.00000 86 -8.9108 2.00000 87 -8.8951 2.00000 88 -8.6865 2.00000 89 -8.5781 2.00000 90 -8.5425 2.00000 91 -8.4870 2.00000 92 -8.4096 2.00000 93 -8.3912 2.00000 94 -8.3729 2.00000 95 -8.2850 2.00000 96 -8.2574 2.00000 97 -8.1827 2.00000 98 -8.1686 2.00000 99 -8.0622 2.00000 100 -8.0352 2.00000 101 -8.0209 2.00000 102 -7.9657 2.00000 103 -7.9610 2.00000 104 -7.9325 2.00000 105 -7.8917 2.00000 106 -7.8763 2.00000 107 -7.8113 2.00000 108 -7.7992 2.00000 109 -7.7567 2.00000 110 -7.6145 2.00000 111 -7.5990 2.00000 112 -7.5871 2.00000 113 -7.5522 2.00000 114 -7.4514 2.00000 115 -7.3956 2.00000 116 -7.1983 2.00000 117 -7.0484 2.00000 118 -6.9212 2.00000 119 -6.9116 2.00000 120 -6.8479 2.00000 121 -6.7893 2.00000 122 -6.7481 2.00000 123 -6.6564 2.00000 124 -6.6421 2.00000 125 -6.4484 2.00000 126 -6.4422 2.00000 127 -6.3186 2.00000 128 -6.2941 2.00000 129 -6.2457 2.00000 130 -6.2456 2.00000 131 -6.1068 2.00000 132 -6.0498 2.00000 133 -5.5283 2.00000 134 -5.4579 2.00000 135 -5.3556 2.00000 136 -5.2722 2.00000 137 -5.1789 2.00000 138 -5.0838 2.00000 139 -5.0133 2.00000 140 -4.8132 2.00000 141 -4.6798 2.00000 142 -4.6525 2.00000 143 -4.5550 2.00000 144 -4.4526 2.00000 145 -4.4494 2.00000 146 -4.3983 2.00000 147 -4.1546 2.00000 148 -4.1363 2.00000 149 -4.1250 2.00000 150 -4.0834 2.00000 151 -3.9990 2.00000 152 -3.9805 2.00000 153 -3.6643 2.00000 154 -3.5725 2.00000 155 -2.7072 2.00000 156 -2.6672 2.00000 157 -2.5598 2.00000 158 -2.4505 2.00000 159 -2.2876 2.00000 160 -2.2842 2.00000 161 -1.3621 0.00000 162 -0.0432 0.00000 163 0.1617 0.00000 164 0.5636 0.00000 165 1.1472 0.00000 166 1.3942 0.00000 167 1.8514 0.00000 168 1.8722 0.00000 169 1.9567 0.00000 170 2.0505 0.00000 171 2.1331 0.00000 172 2.3808 0.00000 173 2.4826 0.00000 174 2.4844 0.00000 175 2.6251 0.00000 176 2.7950 0.00000 177 2.8758 0.00000 178 2.8843 0.00000 179 2.9489 0.00000 180 3.0512 0.00000 181 3.0721 0.00000 182 3.2225 0.00000 183 3.2682 0.00000 184 3.3790 0.00000 185 3.3818 0.00000 186 3.5227 0.00000 187 3.6418 0.00000 188 3.7942 0.00000 189 3.8125 0.00000 190 3.8707 0.00000 191 3.9069 0.00000 192 4.0353 0.00000 193 4.0980 0.00000 194 4.1394 0.00000 195 4.2321 0.00000 196 4.2346 0.00000 197 4.3225 0.00000 198 4.4456 0.00000 199 4.4984 0.00000 200 4.5877 0.00000 201 4.8113 0.00000 202 5.0265 0.00000 203 5.0819 0.00000 204 5.1235 0.00000 205 5.1405 0.00000 206 5.1828 0.00000 207 5.2665 0.00000 208 5.2727 0.00000 209 5.3527 0.00000 210 5.3747 0.00000 211 5.4028 0.00000 212 5.4503 0.00000 213 5.5052 0.00000 214 5.5393 0.00000 215 5.5845 0.00000 216 5.6157 0.00000 217 5.6701 0.00000 218 5.7709 0.00000 219 5.7859 0.00000 220 5.7930 0.00000 221 5.8085 0.00000 222 5.9031 0.00000 223 5.9852 0.00000 224 6.0422 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6035 2.00000 2 -28.5942 2.00000 3 -26.1376 2.00000 4 -26.1269 2.00000 5 -25.7187 2.00000 6 -25.6790 2.00000 7 -25.5280 2.00000 8 -25.4936 2.00000 9 -25.4390 2.00000 10 -25.3212 2.00000 11 -25.1214 2.00000 12 -25.1048 2.00000 13 -24.7948 2.00000 14 -24.7835 2.00000 15 -24.7404 2.00000 16 -24.7292 2.00000 17 -24.5163 2.00000 18 -24.4980 2.00000 19 -24.2948 2.00000 20 -24.2741 2.00000 21 -24.1812 2.00000 22 -24.1141 2.00000 23 -23.3475 2.00000 24 -23.3360 2.00000 25 -23.2417 2.00000 26 -23.2414 2.00000 27 -22.1804 2.00000 28 -22.1804 2.00000 29 -21.9583 2.00000 30 -21.9531 2.00000 31 -21.7036 2.00000 32 -21.6515 2.00000 33 -21.4207 2.00000 34 -21.3573 2.00000 35 -20.7016 2.00000 36 -20.6316 2.00000 37 -20.5893 2.00000 38 -20.5706 2.00000 39 -20.3964 2.00000 40 -20.3717 2.00000 41 -14.8694 2.00000 42 -14.6985 2.00000 43 -13.9978 2.00000 44 -13.9552 2.00000 45 -13.8680 2.00000 46 -13.8221 2.00000 47 -13.3878 2.00000 48 -13.2955 2.00000 49 -13.1304 2.00000 50 -13.1128 2.00000 51 -12.8457 2.00000 52 -12.8250 2.00000 53 -12.6031 2.00000 54 -12.5402 2.00000 55 -12.0010 2.00000 56 -11.9910 2.00000 57 -11.6550 2.00000 58 -11.5553 2.00000 59 -11.5410 2.00000 60 -11.3333 2.00000 61 -11.1821 2.00000 62 -11.1553 2.00000 63 -11.1186 2.00000 64 -11.0258 2.00000 65 -10.9730 2.00000 66 -10.9517 2.00000 67 -10.8064 2.00000 68 -10.6656 2.00000 69 -10.5131 2.00000 70 -10.4915 2.00000 71 -10.3008 2.00000 72 -10.2959 2.00000 73 -10.1731 2.00000 74 -10.1383 2.00000 75 -10.1381 2.00000 76 -10.0997 2.00000 77 -10.0914 2.00000 78 -9.9915 2.00000 79 -9.7836 2.00000 80 -9.7735 2.00000 81 -9.6974 2.00000 82 -9.6565 2.00000 83 -9.5255 2.00000 84 -9.4627 2.00000 85 -9.1968 2.00000 86 -9.0030 2.00000 87 -8.8631 2.00000 88 -8.7317 2.00000 89 -8.6253 2.00000 90 -8.5767 2.00000 91 -8.4097 2.00000 92 -8.3799 2.00000 93 -8.3616 2.00000 94 -8.3428 2.00000 95 -8.2696 2.00000 96 -8.2659 2.00000 97 -8.2169 2.00000 98 -8.1376 2.00000 99 -8.0924 2.00000 100 -8.0738 2.00000 101 -8.0569 2.00000 102 -8.0312 2.00000 103 -8.0249 2.00000 104 -7.9988 2.00000 105 -7.9045 2.00000 106 -7.8442 2.00000 107 -7.8096 2.00000 108 -7.7232 2.00000 109 -7.6817 2.00000 110 -7.6814 2.00000 111 -7.6138 2.00000 112 -7.6132 2.00000 113 -7.5690 2.00000 114 -7.5531 2.00000 115 -7.3618 2.00000 116 -7.2698 2.00000 117 -6.9885 2.00000 118 -6.9803 2.00000 119 -6.8817 2.00000 120 -6.8154 2.00000 121 -6.7980 2.00000 122 -6.7745 2.00000 123 -6.5906 2.00000 124 -6.5693 2.00000 125 -6.4621 2.00000 126 -6.4328 2.00000 127 -6.3793 2.00000 128 -6.3041 2.00000 129 -6.2661 2.00000 130 -6.2430 2.00000 131 -6.1615 2.00000 132 -6.1400 2.00000 133 -5.5514 2.00000 134 -5.5068 2.00000 135 -5.3454 2.00000 136 -5.2846 2.00000 137 -5.1163 2.00000 138 -5.0744 2.00000 139 -4.9528 2.00000 140 -4.8738 2.00000 141 -4.6761 2.00000 142 -4.6605 2.00000 143 -4.5294 2.00000 144 -4.4967 2.00000 145 -4.4624 2.00000 146 -4.4343 2.00000 147 -4.1873 2.00000 148 -4.1841 2.00000 149 -4.0829 2.00000 150 -4.0380 2.00000 151 -3.9994 2.00000 152 -3.9945 2.00000 153 -3.6365 2.00000 154 -3.5891 2.00000 155 -2.6845 2.00000 156 -2.6664 2.00000 157 -2.5318 2.00000 158 -2.4771 2.00000 159 -2.2924 2.00000 160 -2.2914 2.00000 161 -0.9786 0.00000 162 -0.2011 0.00000 163 0.4946 0.00000 164 0.6547 0.00000 165 0.8871 0.00000 166 1.3851 0.00000 167 1.5535 0.00000 168 1.7333 0.00000 169 1.9248 0.00000 170 2.1131 0.00000 171 2.2151 0.00000 172 2.3800 0.00000 173 2.4958 0.00000 174 2.5891 0.00000 175 2.6129 0.00000 176 2.7026 0.00000 177 2.8529 0.00000 178 2.9809 0.00000 179 3.0391 0.00000 180 3.1024 0.00000 181 3.1398 0.00000 182 3.1777 0.00000 183 3.3476 0.00000 184 3.3860 0.00000 185 3.4428 0.00000 186 3.5306 0.00000 187 3.5685 0.00000 188 3.5898 0.00000 189 3.7744 0.00000 190 3.9350 0.00000 191 4.0087 0.00000 192 4.1011 0.00000 193 4.2451 0.00000 194 4.2849 0.00000 195 4.3256 0.00000 196 4.4205 0.00000 197 4.4604 0.00000 198 4.4634 0.00000 199 4.6461 0.00000 200 4.6546 0.00000 201 4.7360 0.00000 202 4.8243 0.00000 203 4.8823 0.00000 204 4.9899 0.00000 205 5.0170 0.00000 206 5.1275 0.00000 207 5.1656 0.00000 208 5.2213 0.00000 209 5.2848 0.00000 210 5.3091 0.00000 211 5.3478 0.00000 212 5.3793 0.00000 213 5.5114 0.00000 214 5.5565 0.00000 215 5.6542 0.00000 216 5.6681 0.00000 217 5.7488 0.00000 218 5.7955 0.00000 219 5.8038 0.00000 220 5.8637 0.00000 221 5.8667 0.00000 222 5.8783 0.00000 223 5.9568 0.00000 224 6.0318 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6009 2.00000 2 -28.6009 2.00000 3 -26.1330 2.00000 4 -26.1330 2.00000 5 -25.6855 2.00000 6 -25.6855 2.00000 7 -25.5779 2.00000 8 -25.5779 2.00000 9 -25.2788 2.00000 10 -25.2788 2.00000 11 -25.1442 2.00000 12 -25.1442 2.00000 13 -24.7900 2.00000 14 -24.7900 2.00000 15 -24.6917 2.00000 16 -24.6917 2.00000 17 -24.4464 2.00000 18 -24.4464 2.00000 19 -24.4065 2.00000 20 -24.4065 2.00000 21 -24.1529 2.00000 22 -24.1529 2.00000 23 -23.3406 2.00000 24 -23.3406 2.00000 25 -23.2422 2.00000 26 -23.2422 2.00000 27 -22.1844 2.00000 28 -22.1844 2.00000 29 -21.9138 2.00000 30 -21.9138 2.00000 31 -21.7080 2.00000 32 -21.7080 2.00000 33 -21.4076 2.00000 34 -21.4076 2.00000 35 -20.6650 2.00000 36 -20.6650 2.00000 37 -20.5676 2.00000 38 -20.5676 2.00000 39 -20.3860 2.00000 40 -20.3860 2.00000 41 -14.7631 2.00000 42 -14.7631 2.00000 43 -13.9470 2.00000 44 -13.9470 2.00000 45 -13.6809 2.00000 46 -13.6809 2.00000 47 -13.5166 2.00000 48 -13.5166 2.00000 49 -12.9338 2.00000 50 -12.9338 2.00000 51 -12.8301 2.00000 52 -12.8301 2.00000 53 -12.7032 2.00000 54 -12.7032 2.00000 55 -11.9451 2.00000 56 -11.9451 2.00000 57 -11.7235 2.00000 58 -11.7235 2.00000 59 -11.5342 2.00000 60 -11.5342 2.00000 61 -11.1722 2.00000 62 -11.1722 2.00000 63 -11.0809 2.00000 64 -11.0809 2.00000 65 -10.9384 2.00000 66 -10.9384 2.00000 67 -10.7832 2.00000 68 -10.7832 2.00000 69 -10.5243 2.00000 70 -10.5243 2.00000 71 -10.3629 2.00000 72 -10.3629 2.00000 73 -10.1785 2.00000 74 -10.1785 2.00000 75 -10.1231 2.00000 76 -10.1231 2.00000 77 -9.8534 2.00000 78 -9.8534 2.00000 79 -9.8326 2.00000 80 -9.8326 2.00000 81 -9.7544 2.00000 82 -9.7544 2.00000 83 -9.4963 2.00000 84 -9.4963 2.00000 85 -9.0926 2.00000 86 -9.0926 2.00000 87 -8.7349 2.00000 88 -8.7349 2.00000 89 -8.5589 2.00000 90 -8.5589 2.00000 91 -8.4695 2.00000 92 -8.4695 2.00000 93 -8.3235 2.00000 94 -8.3235 2.00000 95 -8.3036 2.00000 96 -8.3036 2.00000 97 -8.1655 2.00000 98 -8.1655 2.00000 99 -8.0482 2.00000 100 -8.0482 2.00000 101 -8.0313 2.00000 102 -8.0313 2.00000 103 -7.8943 2.00000 104 -7.8943 2.00000 105 -7.8584 2.00000 106 -7.8584 2.00000 107 -7.7950 2.00000 108 -7.7950 2.00000 109 -7.7636 2.00000 110 -7.7636 2.00000 111 -7.5819 2.00000 112 -7.5819 2.00000 113 -7.5460 2.00000 114 -7.5460 2.00000 115 -7.3048 2.00000 116 -7.3048 2.00000 117 -6.9934 2.00000 118 -6.9934 2.00000 119 -6.9245 2.00000 120 -6.9245 2.00000 121 -6.7740 2.00000 122 -6.7740 2.00000 123 -6.5514 2.00000 124 -6.5514 2.00000 125 -6.4128 2.00000 126 -6.4128 2.00000 127 -6.3320 2.00000 128 -6.3320 2.00000 129 -6.2665 2.00000 130 -6.2665 2.00000 131 -6.0864 2.00000 132 -6.0864 2.00000 133 -5.4768 2.00000 134 -5.4768 2.00000 135 -5.3161 2.00000 136 -5.3161 2.00000 137 -5.1351 2.00000 138 -5.1351 2.00000 139 -4.9038 2.00000 140 -4.9038 2.00000 141 -4.6361 2.00000 142 -4.6361 2.00000 143 -4.5127 2.00000 144 -4.5127 2.00000 145 -4.4506 2.00000 146 -4.4506 2.00000 147 -4.1774 2.00000 148 -4.1774 2.00000 149 -4.0564 2.00000 150 -4.0564 2.00000 151 -4.0175 2.00000 152 -4.0175 2.00000 153 -3.6179 2.00000 154 -3.6179 2.00000 155 -2.6799 2.00000 156 -2.6799 2.00000 157 -2.5059 2.00000 158 -2.5059 2.00000 159 -2.2912 2.00000 160 -2.2912 2.00000 161 -0.8990 0.00000 162 -0.8990 0.00000 163 0.5546 0.00000 164 0.5546 0.00000 165 1.4109 0.00000 166 1.4109 0.00000 167 1.6681 0.00000 168 1.6681 0.00000 169 2.0387 0.00000 170 2.0387 0.00000 171 2.2843 0.00000 172 2.2843 0.00000 173 2.6048 0.00000 174 2.6048 0.00000 175 2.6833 0.00000 176 2.6833 0.00000 177 2.8746 0.00000 178 2.8746 0.00000 179 2.9902 0.00000 180 2.9902 0.00000 181 3.1151 0.00000 182 3.1151 0.00000 183 3.2815 0.00000 184 3.2815 0.00000 185 3.4606 0.00000 186 3.4606 0.00000 187 3.6029 0.00000 188 3.6029 0.00000 189 3.8108 0.00000 190 3.8108 0.00000 191 3.9346 0.00000 192 3.9346 0.00000 193 4.3077 0.00000 194 4.3077 0.00000 195 4.3968 0.00000 196 4.3968 0.00000 197 4.4419 0.00000 198 4.4419 0.00000 199 4.6103 0.00000 200 4.6103 0.00000 201 4.8323 0.00000 202 4.8323 0.00000 203 4.9027 0.00000 204 4.9027 0.00000 205 4.9903 0.00000 206 4.9903 0.00000 207 5.2219 0.00000 208 5.2219 0.00000 209 5.3631 0.00000 210 5.3631 0.00000 211 5.4358 0.00000 212 5.4358 0.00000 213 5.4978 0.00000 214 5.4978 0.00000 215 5.6313 0.00000 216 5.6313 0.00000 217 5.7689 0.00000 218 5.7689 0.00000 219 5.9237 0.00000 220 5.9237 0.00000 221 5.9960 0.00000 222 5.9960 0.00000 223 6.0656 0.00000 224 6.0656 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5992 2.00000 2 -28.5985 2.00000 3 -26.1323 2.00000 4 -26.1307 2.00000 5 -25.6816 2.00000 6 -25.6741 2.00000 7 -25.5980 2.00000 8 -25.5905 2.00000 9 -25.2742 2.00000 10 -25.2537 2.00000 11 -25.1888 2.00000 12 -25.1384 2.00000 13 -24.7910 2.00000 14 -24.7873 2.00000 15 -24.7545 2.00000 16 -24.7383 2.00000 17 -24.5133 2.00000 18 -24.4932 2.00000 19 -24.2866 2.00000 20 -24.2822 2.00000 21 -24.1454 2.00000 22 -24.1427 2.00000 23 -23.3451 2.00000 24 -23.3375 2.00000 25 -23.2448 2.00000 26 -23.2395 2.00000 27 -22.1811 2.00000 28 -22.1803 2.00000 29 -21.9630 2.00000 30 -21.9540 2.00000 31 -21.7032 2.00000 32 -21.6355 2.00000 33 -21.4207 2.00000 34 -21.3658 2.00000 35 -20.7120 2.00000 36 -20.6318 2.00000 37 -20.5891 2.00000 38 -20.5623 2.00000 39 -20.4024 2.00000 40 -20.3651 2.00000 41 -14.8037 2.00000 42 -14.8006 2.00000 43 -13.9534 2.00000 44 -13.9515 2.00000 45 -13.7870 2.00000 46 -13.7581 2.00000 47 -13.4673 2.00000 48 -13.4239 2.00000 49 -13.1333 2.00000 50 -13.0973 2.00000 51 -12.8553 2.00000 52 -12.8423 2.00000 53 -12.6020 2.00000 54 -12.5520 2.00000 55 -11.9120 2.00000 56 -11.8182 2.00000 57 -11.7193 2.00000 58 -11.7169 2.00000 59 -11.5062 2.00000 60 -11.3280 2.00000 61 -11.2157 2.00000 62 -11.1263 2.00000 63 -11.0832 2.00000 64 -11.0745 2.00000 65 -10.9746 2.00000 66 -10.9240 2.00000 67 -10.8326 2.00000 68 -10.6929 2.00000 69 -10.5663 2.00000 70 -10.3732 2.00000 71 -10.3403 2.00000 72 -10.2070 2.00000 73 -10.1651 2.00000 74 -10.1593 2.00000 75 -10.1342 2.00000 76 -10.1313 2.00000 77 -10.0321 2.00000 78 -10.0008 2.00000 79 -9.7741 2.00000 80 -9.7632 2.00000 81 -9.7475 2.00000 82 -9.6991 2.00000 83 -9.5252 2.00000 84 -9.4288 2.00000 85 -9.1653 2.00000 86 -9.1540 2.00000 87 -8.7796 2.00000 88 -8.7775 2.00000 89 -8.6650 2.00000 90 -8.5999 2.00000 91 -8.3922 2.00000 92 -8.3781 2.00000 93 -8.3406 2.00000 94 -8.3131 2.00000 95 -8.2834 2.00000 96 -8.2790 2.00000 97 -8.2074 2.00000 98 -8.1730 2.00000 99 -8.1313 2.00000 100 -8.1193 2.00000 101 -8.0349 2.00000 102 -8.0160 2.00000 103 -7.9268 2.00000 104 -7.8985 2.00000 105 -7.8766 2.00000 106 -7.8219 2.00000 107 -7.8186 2.00000 108 -7.7215 2.00000 109 -7.7034 2.00000 110 -7.6603 2.00000 111 -7.6469 2.00000 112 -7.6159 2.00000 113 -7.5779 2.00000 114 -7.5242 2.00000 115 -7.3935 2.00000 116 -7.2250 2.00000 117 -7.0934 2.00000 118 -6.9929 2.00000 119 -6.9070 2.00000 120 -6.8180 2.00000 121 -6.7953 2.00000 122 -6.7624 2.00000 123 -6.5999 2.00000 124 -6.5017 2.00000 125 -6.4819 2.00000 126 -6.4157 2.00000 127 -6.4064 2.00000 128 -6.3338 2.00000 129 -6.2568 2.00000 130 -6.2478 2.00000 131 -6.1523 2.00000 132 -6.1384 2.00000 133 -5.5715 2.00000 134 -5.4794 2.00000 135 -5.3391 2.00000 136 -5.2713 2.00000 137 -5.0995 2.00000 138 -5.0971 2.00000 139 -4.9623 2.00000 140 -4.8854 2.00000 141 -4.6601 2.00000 142 -4.6420 2.00000 143 -4.5549 2.00000 144 -4.5223 2.00000 145 -4.4790 2.00000 146 -4.4083 2.00000 147 -4.1738 2.00000 148 -4.1618 2.00000 149 -4.0918 2.00000 150 -4.0553 2.00000 151 -4.0191 2.00000 152 -3.9790 2.00000 153 -3.6367 2.00000 154 -3.5819 2.00000 155 -2.6819 2.00000 156 -2.6709 2.00000 157 -2.5530 2.00000 158 -2.4534 2.00000 159 -2.3096 2.00000 160 -2.2712 2.00000 161 -0.6168 0.00000 162 -0.5939 0.00000 163 0.3695 0.00000 164 0.5065 0.00000 165 1.1051 0.00000 166 1.1579 0.00000 167 1.7000 0.00000 168 1.8576 0.00000 169 2.0665 0.00000 170 2.1250 0.00000 171 2.2416 0.00000 172 2.3892 0.00000 173 2.5154 0.00000 174 2.5284 0.00000 175 2.7747 0.00000 176 2.7787 0.00000 177 2.8839 0.00000 178 2.9528 0.00000 179 3.0710 0.00000 180 3.1321 0.00000 181 3.1549 0.00000 182 3.1993 0.00000 183 3.3524 0.00000 184 3.3999 0.00000 185 3.4205 0.00000 186 3.5461 0.00000 187 3.5642 0.00000 188 3.6490 0.00000 189 3.6644 0.00000 190 3.7576 0.00000 191 3.9765 0.00000 192 4.0250 0.00000 193 4.1670 0.00000 194 4.1874 0.00000 195 4.2936 0.00000 196 4.4123 0.00000 197 4.5421 0.00000 198 4.5561 0.00000 199 4.6661 0.00000 200 4.6826 0.00000 201 4.8042 0.00000 202 4.8110 0.00000 203 4.8594 0.00000 204 4.8856 0.00000 205 4.9313 0.00000 206 5.0280 0.00000 207 5.1093 0.00000 208 5.1489 0.00000 209 5.1986 0.00000 210 5.3598 0.00000 211 5.4259 0.00000 212 5.4616 0.00000 213 5.5259 0.00000 214 5.5385 0.00000 215 5.5735 0.00000 216 5.5932 0.00000 217 5.6378 0.00000 218 5.7300 0.00000 219 5.7733 0.00000 220 5.7978 0.00000 221 5.8322 0.00000 222 5.8759 0.00000 223 5.9206 0.00000 224 5.9622 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.983 -0.002 0.010 -0.009 -0.004 0.020 -0.018 -0.000 -0.002 6.904 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.905 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.004 10.341 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.020 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 -0.000 -0.006 0.001 -0.000 -0.001 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.005 -0.035 0.025 -0.001 0.004 -0.004 0.004 0.014 -0.010 -0.020 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 -0.000 -0.003 -0.002 -0.004 -0.012 -0.035 0.001 0.007 0.096 -0.012 -0.001 -0.010 0.001 -0.005 -0.000 0.001 0.014 -0.005 0.025 -0.002 0.002 -0.012 0.113 -0.000 0.001 -0.012 -0.008 -0.003 0.006 -0.014 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 -0.000 -0.005 -0.008 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.003 -0.000 -0.003 0.000 -0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.010 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.020 0.001 -0.004 0.014 -0.014 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.012 -0.005 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288389 Edisp (eV): -5.40471 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80966.39511 81482.03743-88022.39972 -345.67964 311.55338 384.41824 Hartree 85731.06002 86113.10101-80194.18597 -208.07476 140.72301 235.52053 E(xc) -1470.87297 -1470.07556 -1473.32671 -0.62690 0.91737 1.10053 Local ************************163853.08060 534.84987 -411.50191 -591.30238 n-local -842.49314 -833.90882 -858.14771 -2.14309 -1.08549 0.58000 augment 207.49369 208.17623 219.74941 1.20945 -2.72905 -1.70626 Kinetic 6077.39231 6072.74496 6264.70404 19.66300 -37.98889 -28.62634 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85307 -6.76409 -6.01555 0.15215 -0.07179 -0.03934 ------------------------------------------------------------------------------------- Total 3.54554 0.13241 -3.80297 -0.64993 -0.18336 -0.05503 in kB 3.06052 0.11430 -3.28273 -0.56102 -0.15827 -0.04751 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.533E+01 -.111E+01 0.148E+03 -.436E+01 0.132E+01 -.150E+03 -.889E+00 -.207E+00 0.120E+01 0.352E-04 0.739E-05 -.163E-04 0.533E+01 -.111E+01 0.148E+03 -.436E+01 0.132E+01 -.150E+03 -.889E+00 -.207E+00 0.120E+01 0.352E-04 0.739E-05 -.163E-04 -.437E+01 0.111E+01 -.287E+03 0.420E+01 -.172E+01 0.286E+03 0.172E+00 0.557E+00 0.108E+01 0.204E-04 -.284E-05 -.348E-03 -.437E+01 0.111E+01 -.287E+03 0.420E+01 -.172E+01 0.286E+03 0.172E+00 0.557E+00 0.108E+01 0.204E-04 -.284E-05 -.348E-03 -.390E+01 -.393E+01 -.296E+03 0.321E+01 0.563E+01 0.290E+03 0.676E+00 -.168E+01 0.588E+01 0.232E-04 0.510E-04 0.914E-04 -.961E+00 0.756E+01 0.999E+03 0.186E-01 -.991E+01 -.100E+04 0.103E+01 0.218E+01 0.452E+01 -.576E-03 0.580E-03 -.136E-02 -.390E+01 -.393E+01 -.296E+03 0.321E+01 0.563E+01 0.290E+03 0.676E+00 -.168E+01 0.588E+01 0.232E-04 0.510E-04 0.914E-04 -.961E+00 0.756E+01 0.999E+03 0.186E-01 -.991E+01 -.100E+04 0.103E+01 0.218E+01 0.452E+01 -.576E-03 0.580E-03 -.136E-02 -.190E+03 0.117E+03 -.212E+03 0.226E+03 -.140E+03 0.204E+03 -.359E+02 0.224E+02 0.811E+01 -.180E-04 -.843E-04 0.176E-03 0.205E+03 -.126E+03 0.120E+04 -.238E+03 0.149E+03 -.122E+04 0.333E+02 -.235E+02 0.248E+02 -.593E-03 0.458E-03 -.134E-02 -.190E+03 0.117E+03 -.212E+03 0.226E+03 -.140E+03 0.204E+03 -.359E+02 0.224E+02 0.811E+01 -.180E-04 -.843E-04 0.176E-03 0.205E+03 -.126E+03 0.120E+04 -.238E+03 0.149E+03 -.122E+04 0.333E+02 -.235E+02 0.248E+02 -.593E-03 0.458E-03 -.134E-02 0.165E+01 -.834E+02 -.877E+03 -.157E+01 0.935E+02 0.908E+03 -.736E-01 -.101E+02 -.306E+02 -.880E-04 -.627E-05 -.390E-03 -.273E+02 0.239E+03 0.123E+04 0.328E+02 -.282E+03 -.126E+04 -.552E+01 0.429E+02 0.286E+02 0.258E-03 -.454E-03 -.884E-03 0.165E+01 -.834E+02 -.877E+03 -.157E+01 0.935E+02 0.908E+03 -.736E-01 -.101E+02 -.306E+02 -.880E-04 -.627E-05 -.390E-03 -.273E+02 0.239E+03 0.123E+04 0.328E+02 -.282E+03 -.126E+04 -.552E+01 0.429E+02 0.286E+02 0.258E-03 -.454E-03 -.884E-03 -.132E+02 -.209E+03 0.143E+02 0.157E+02 0.251E+03 -.438E+02 -.246E+01 -.418E+02 0.295E+02 -.476E-04 -.954E-05 0.181E-03 0.722E+02 0.913E+02 0.460E+03 -.801E+02 -.104E+03 -.429E+03 0.789E+01 0.127E+02 -.310E+02 -.334E-05 0.141E-03 -.189E-03 -.132E+02 -.209E+03 0.143E+02 0.157E+02 0.251E+03 -.438E+02 -.246E+01 -.418E+02 0.295E+02 -.476E-04 -.954E-05 0.181E-03 0.722E+02 0.913E+02 0.460E+03 -.801E+02 -.104E+03 -.429E+03 0.789E+01 0.127E+02 -.310E+02 -.334E-05 0.141E-03 -.189E-03 0.174E+03 0.137E+03 -.200E+03 -.209E+03 -.162E+03 0.188E+03 0.345E+02 0.256E+02 0.117E+02 0.394E-04 0.107E-03 0.479E-04 -.231E+03 -.110E+03 0.104E+04 0.265E+03 0.131E+03 -.105E+04 -.338E+02 -.211E+02 0.755E+01 0.249E-03 0.105E-03 -.700E-03 0.174E+03 0.137E+03 -.200E+03 -.209E+03 -.162E+03 0.188E+03 0.345E+02 0.256E+02 0.117E+02 0.394E-04 0.107E-03 0.479E-04 -.231E+03 -.110E+03 0.104E+04 0.265E+03 0.131E+03 -.105E+04 -.338E+02 -.211E+02 0.755E+01 0.249E-03 0.105E-03 -.700E-03 -.369E+01 -.173E+02 0.192E+03 -.115E+02 0.929E+01 -.227E+03 0.152E+02 0.805E+01 0.346E+02 0.298E-04 -.594E-04 0.206E-03 0.261E+02 0.142E+02 0.625E+03 -.200E+02 -.223E+02 -.595E+03 -.609E+01 0.806E+01 -.303E+02 0.162E-03 -.103E-03 -.699E-03 -.369E+01 -.173E+02 0.192E+03 -.115E+02 0.929E+01 -.227E+03 0.152E+02 0.805E+01 0.346E+02 0.298E-04 -.594E-04 0.206E-03 0.261E+02 0.142E+02 0.625E+03 -.200E+02 -.223E+02 -.595E+03 -.609E+01 0.806E+01 -.303E+02 0.162E-03 -.103E-03 -.699E-03 -.301E+02 0.516E+02 0.109E+03 0.610E+02 -.709E+02 -.877E+02 -.309E+02 0.192E+02 -.211E+02 0.318E-04 -.710E-04 0.121E-03 0.490E+02 -.527E+02 0.773E+03 -.747E+02 0.621E+02 -.765E+03 0.256E+02 -.931E+01 -.778E+01 -.622E-04 0.225E-04 -.401E-03 -.301E+02 0.516E+02 0.109E+03 0.610E+02 -.709E+02 -.877E+02 -.309E+02 0.192E+02 -.211E+02 0.318E-04 -.710E-04 0.121E-03 0.490E+02 -.527E+02 0.773E+03 -.747E+02 0.621E+02 -.765E+03 0.256E+02 -.931E+01 -.778E+01 -.622E-04 0.225E-04 -.401E-03 0.522E+02 -.295E+02 0.177E+03 -.744E+02 0.406E+02 -.149E+03 0.222E+02 -.112E+02 -.283E+02 0.678E-04 0.143E-03 0.240E-03 -.487E+02 -.146E+02 0.503E+03 0.345E+02 0.257E+01 -.476E+03 0.140E+02 0.120E+02 -.273E+02 0.190E-03 0.979E-05 -.288E-04 0.522E+02 -.295E+02 0.177E+03 -.744E+02 0.406E+02 -.149E+03 0.222E+02 -.112E+02 -.283E+02 0.678E-04 0.143E-03 0.240E-03 -.487E+02 -.146E+02 0.503E+03 0.345E+02 0.257E+01 -.476E+03 0.140E+02 0.120E+02 -.273E+02 0.190E-03 0.979E-05 -.288E-04 -.477E+01 -.925E+00 -.798E+03 -.118E+02 0.414E+01 0.827E+03 0.165E+02 -.327E+01 -.285E+02 -.575E-04 0.236E-04 -.514E-03 0.456E+02 -.733E+01 -.110E+04 -.646E+02 0.229E+02 0.113E+04 0.190E+02 -.156E+02 -.302E+02 -.145E-03 0.562E-04 -.149E-02 -.477E+01 -.925E+00 -.798E+03 -.118E+02 0.414E+01 0.827E+03 0.165E+02 -.327E+01 -.285E+02 -.575E-04 0.236E-04 -.514E-03 0.456E+02 -.733E+01 -.110E+04 -.646E+02 0.229E+02 0.113E+04 0.190E+02 -.156E+02 -.302E+02 -.145E-03 0.562E-04 -.149E-02 0.459E+00 -.171E+01 -.754E+03 0.161E+02 0.561E+01 0.781E+03 -.165E+02 -.392E+01 -.270E+02 -.775E-04 0.190E-05 -.562E-03 -.358E+02 0.125E+02 -.110E+04 0.574E+02 0.626E+01 0.112E+04 -.215E+02 -.188E+02 -.259E+02 0.143E-04 0.522E-04 -.163E-02 0.459E+00 -.171E+01 -.754E+03 0.161E+02 0.561E+01 0.781E+03 -.165E+02 -.392E+01 -.270E+02 -.775E-04 0.190E-05 -.562E-03 -.358E+02 0.125E+02 -.110E+04 0.574E+02 0.626E+01 0.112E+04 -.215E+02 -.188E+02 -.259E+02 0.143E-04 0.522E-04 -.163E-02 -.544E+02 -.574E+01 -.113E+04 0.926E+02 -.491E+01 0.112E+04 -.384E+02 0.107E+02 0.140E+02 -.960E-04 -.159E-03 -.226E-02 0.682E+01 -.869E+01 -.410E+03 -.570E+01 0.229E+02 0.436E+03 -.113E+01 -.142E+02 -.260E+02 -.156E-04 -.987E-06 0.444E-04 -.544E+02 -.574E+01 -.113E+04 0.926E+02 -.491E+01 0.112E+04 -.384E+02 0.107E+02 0.140E+02 -.960E-04 -.159E-03 -.226E-02 0.682E+01 -.869E+01 -.410E+03 -.570E+01 0.229E+02 0.436E+03 -.113E+01 -.142E+02 -.260E+02 -.156E-04 -.987E-06 0.444E-04 0.795E+01 -.566E+02 -.228E+02 -.970E+01 0.632E+02 0.276E+02 0.171E+01 -.662E+01 -.479E+01 0.534E-06 0.128E-05 0.376E-04 0.199E+00 0.126E+02 0.171E+03 0.165E+01 -.155E+02 -.175E+03 -.193E+01 0.299E+01 0.389E+01 0.628E-04 -.106E-03 -.296E-03 0.795E+01 -.566E+02 -.228E+02 -.970E+01 0.632E+02 0.276E+02 0.171E+01 -.662E+01 -.479E+01 0.534E-06 0.128E-05 0.376E-04 0.199E+00 0.126E+02 0.171E+03 0.165E+01 -.155E+02 -.175E+03 -.193E+01 0.299E+01 0.389E+01 0.628E-04 -.106E-03 -.296E-03 -.486E+02 0.263E+02 -.639E+01 0.548E+02 -.306E+02 0.987E+01 -.614E+01 0.423E+01 -.346E+01 -.471E-05 -.100E-04 0.368E-04 0.380E+02 -.221E+02 0.163E+03 -.430E+02 0.266E+02 -.168E+03 0.492E+01 -.449E+01 0.411E+01 -.296E-04 0.180E-04 -.178E-03 -.486E+02 0.263E+02 -.639E+01 0.548E+02 -.306E+02 0.987E+01 -.614E+01 0.423E+01 -.346E+01 -.471E-05 -.100E-04 0.368E-04 0.380E+02 -.221E+02 0.163E+03 -.430E+02 0.266E+02 -.168E+03 0.492E+01 -.449E+01 0.411E+01 -.296E-04 0.180E-04 -.178E-03 0.562E+02 0.383E+02 0.804E+02 -.618E+02 -.417E+02 -.852E+02 0.571E+01 0.347E+01 0.480E+01 0.101E-04 0.192E-05 0.498E-04 -.360E+02 -.231E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.624E+01 -.389E+01 -.767E+00 -.787E-04 -.330E-04 -.793E-04 0.562E+02 0.383E+02 0.804E+02 -.618E+02 -.417E+02 -.852E+02 0.571E+01 0.347E+01 0.480E+01 0.101E-04 0.192E-05 0.498E-04 -.360E+02 -.231E+02 0.113E+03 0.422E+02 0.270E+02 -.112E+03 -.624E+01 -.389E+01 -.767E+00 -.787E-04 -.330E-04 -.793E-04 0.206E+02 -.618E+02 0.983E+01 -.230E+02 0.696E+02 -.901E+01 0.227E+01 -.779E+01 -.808E+00 0.789E-06 0.136E-04 0.213E-04 -.123E+02 0.266E+02 0.191E+03 0.133E+02 -.324E+02 -.195E+03 -.952E+00 0.587E+01 0.439E+01 -.104E-04 0.254E-04 -.100E-03 0.206E+02 -.618E+02 0.983E+01 -.230E+02 0.696E+02 -.901E+01 0.227E+01 -.779E+01 -.808E+00 0.789E-06 0.136E-04 0.213E-04 -.123E+02 0.266E+02 0.191E+03 0.133E+02 -.324E+02 -.195E+03 -.952E+00 0.587E+01 0.439E+01 -.104E-04 0.254E-04 -.100E-03 -.713E+02 -.124E+02 0.673E+02 0.789E+02 0.130E+02 -.696E+02 -.760E+01 -.541E+00 0.241E+01 -.566E-04 0.772E-05 0.465E-04 0.893E+00 -.380E+01 0.158E+03 -.403E+01 0.437E+01 -.163E+03 0.325E+01 -.530E+00 0.455E+01 0.552E-04 -.392E-05 -.249E-04 -.713E+02 -.124E+02 0.673E+02 0.789E+02 0.130E+02 -.696E+02 -.760E+01 -.541E+00 0.241E+01 -.566E-04 0.772E-05 0.465E-04 0.893E+00 -.380E+01 0.158E+03 -.403E+01 0.437E+01 -.163E+03 0.325E+01 -.530E+00 0.455E+01 0.552E-04 -.392E-05 -.249E-04 0.262E+02 0.243E+02 0.776E+02 -.281E+02 -.278E+02 -.809E+02 0.196E+01 0.359E+01 0.340E+01 0.369E-04 0.114E-03 0.105E-03 -.601E+02 -.319E+02 0.114E+03 0.670E+02 0.356E+02 -.116E+03 -.695E+01 -.358E+01 0.176E+01 -.451E-04 -.380E-04 -.259E-04 0.262E+02 0.243E+02 0.776E+02 -.281E+02 -.278E+02 -.809E+02 0.196E+01 0.359E+01 0.340E+01 0.369E-04 0.114E-03 0.105E-03 -.601E+02 -.319E+02 0.114E+03 0.670E+02 0.356E+02 -.116E+03 -.695E+01 -.358E+01 0.176E+01 -.451E-04 -.380E-04 -.259E-04 0.166E+01 -.178E+02 -.491E+02 -.275E+01 0.219E+02 0.438E+02 0.112E+01 -.406E+01 0.541E+01 0.251E-05 -.108E-04 -.108E-04 0.216E+02 0.596E+02 -.140E+03 -.222E+02 -.665E+02 0.137E+03 0.675E+00 0.696E+01 0.300E+01 0.270E-05 0.563E-04 -.194E-03 0.166E+01 -.178E+02 -.491E+02 -.275E+01 0.219E+02 0.438E+02 0.112E+01 -.406E+01 0.541E+01 0.251E-05 -.108E-04 -.108E-04 0.216E+02 0.596E+02 -.140E+03 -.222E+02 -.665E+02 0.137E+03 0.675E+00 0.696E+01 0.300E+01 0.270E-05 0.563E-04 -.194E-03 -.482E+02 0.165E+02 -.106E+03 0.543E+02 -.207E+02 0.104E+03 -.605E+01 0.419E+01 0.167E+01 -.189E-04 0.701E-05 -.775E-04 -.459E+02 -.204E+02 -.148E+03 0.520E+02 0.228E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 -.262E-04 -.817E-06 -.206E-03 -.482E+02 0.165E+02 -.106E+03 0.543E+02 -.207E+02 0.104E+03 -.605E+01 0.419E+01 0.167E+01 -.189E-04 0.701E-05 -.775E-04 -.459E+02 -.204E+02 -.148E+03 0.520E+02 0.228E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 -.262E-04 -.817E-06 -.206E-03 0.469E+02 0.161E+02 -.104E+03 -.529E+02 -.202E+02 0.102E+03 0.602E+01 0.419E+01 0.137E+01 -.375E-04 -.231E-04 -.858E-04 0.510E+02 -.176E+02 -.148E+03 -.575E+02 0.199E+02 0.145E+03 0.642E+01 -.225E+01 0.336E+01 0.427E-04 -.290E-04 -.214E-03 0.469E+02 0.161E+02 -.104E+03 -.529E+02 -.202E+02 0.102E+03 0.602E+01 0.419E+01 0.137E+01 -.375E-04 -.231E-04 -.858E-04 0.510E+02 -.176E+02 -.148E+03 -.575E+02 0.199E+02 0.145E+03 0.642E+01 -.225E+01 0.336E+01 0.427E-04 -.290E-04 -.214E-03 -.373E+01 -.131E+02 -.395E+02 0.492E+01 0.168E+02 0.341E+02 -.125E+01 -.369E+01 0.547E+01 0.700E-05 0.178E-04 -.416E-04 -.134E+02 0.685E+02 -.162E+03 0.136E+02 -.761E+02 0.160E+03 -.181E+00 0.761E+01 0.173E+01 -.187E-04 0.412E-04 -.269E-03 -.373E+01 -.131E+02 -.395E+02 0.492E+01 0.168E+02 0.341E+02 -.125E+01 -.369E+01 0.547E+01 0.700E-05 0.178E-04 -.416E-04 -.134E+02 0.685E+02 -.162E+03 0.136E+02 -.761E+02 0.160E+03 -.181E+00 0.761E+01 0.173E+01 -.187E-04 0.412E-04 -.269E-03 0.309E+02 -.715E+02 -.184E+03 -.343E+02 0.787E+02 0.183E+03 0.343E+01 -.737E+01 0.973E+00 0.383E-04 -.944E-04 -.426E-03 0.398E+02 0.106E+02 -.130E+01 -.464E+02 -.121E+02 -.307E+01 0.661E+01 0.150E+01 0.436E+01 -.123E-04 -.111E-04 0.113E-04 0.309E+02 -.715E+02 -.184E+03 -.343E+02 0.787E+02 0.183E+03 0.343E+01 -.737E+01 0.973E+00 0.383E-04 -.944E-04 -.426E-03 0.398E+02 0.106E+02 -.130E+01 -.464E+02 -.121E+02 -.307E+01 0.661E+01 0.150E+01 0.436E+01 -.123E-04 -.111E-04 0.113E-04 0.448E+02 0.401E+02 -.242E+03 -.491E+02 -.444E+02 0.248E+03 0.447E+01 0.443E+01 -.537E+01 0.628E-04 0.702E-04 -.615E-03 -.327E+02 0.197E+02 -.933E+01 0.390E+02 -.223E+02 0.543E+01 -.630E+01 0.257E+01 0.385E+01 0.148E-04 0.255E-05 -.246E-05 0.448E+02 0.401E+02 -.242E+03 -.491E+02 -.444E+02 0.248E+03 0.447E+01 0.443E+01 -.537E+01 0.628E-04 0.702E-04 -.615E-03 -.327E+02 0.197E+02 -.933E+01 0.390E+02 -.223E+02 0.543E+01 -.630E+01 0.257E+01 0.385E+01 0.148E-04 0.255E-05 -.246E-05 ----------------------------------------------------------------------------------------------- 0.850E+01 0.117E+02 0.188E+03 0.824E-12 0.462E-12 0.406E-11 -.849E+01 -.117E+02 -.188E+03 -.132E-02 0.165E-02 -.285E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.06293 -0.18539 15.18285 0.096223 0.000155 -0.027694 3.54230 4.76490 15.18285 0.096223 0.000155 -0.027694 6.79974 9.18087 21.22698 -0.008838 -0.052593 0.009796 3.19450 4.23057 21.22698 -0.008838 -0.052593 0.009796 3.17348 8.16621 18.99484 -0.004878 0.022431 -0.022286 4.04749 1.44456 12.78409 0.085162 -0.172168 -0.092528 6.77871 3.21592 18.99484 -0.004878 0.022431 -0.022286 0.44225 6.39485 12.78409 0.085162 -0.172168 -0.092528 0.80391 2.40000 18.84566 0.084534 0.021935 -0.018420 6.56633 7.25576 12.27266 0.062096 -0.102616 -0.002147 4.40915 7.35030 18.84566 0.084534 0.021935 -0.018420 2.96110 2.30547 12.27266 0.062096 -0.102616 -0.002147 3.16660 8.67370 20.48362 0.001741 0.014348 -0.007510 4.23013 0.19046 12.06715 -0.017269 0.106251 0.196418 6.77183 3.72340 20.48362 0.001741 0.014348 -0.007510 0.62489 5.14075 12.06715 -0.017269 0.106251 0.196418 3.16014 9.34809 18.16358 0.017814 -0.015378 0.031888 3.69366 1.07235 14.25874 0.004781 0.017720 0.035358 6.76537 4.39779 18.16358 0.017814 -0.015378 0.031888 0.08843 6.02265 14.25874 0.004781 0.017720 0.035358 1.99532 7.28700 18.82007 -0.052483 0.028107 -0.008021 5.32464 2.24818 12.84488 -0.015698 -0.039783 0.022931 5.60055 2.33671 18.82007 -0.052483 0.028107 -0.008021 1.71940 7.19848 12.84488 -0.015698 -0.039783 0.022931 1.25750 0.63287 16.61194 -0.017712 0.032476 0.035621 5.64994 8.67558 14.14382 0.035022 -0.016313 -0.132165 4.86273 5.58316 16.61194 -0.017712 0.032476 0.035621 2.04471 3.72529 14.14382 0.035022 -0.016313 -0.132165 1.91221 4.97842 16.58476 0.001849 -0.021525 -0.043238 5.02052 4.64787 13.86585 -0.039407 0.025498 0.017620 5.51744 0.02813 16.58476 0.001849 -0.021525 -0.043238 1.41529 9.59816 13.86585 -0.039407 0.025498 0.017620 0.69338 7.78820 15.96773 -0.057811 -0.112311 -0.110479 6.88567 1.88259 14.79467 -0.101417 -0.032374 -0.077903 4.29861 2.83790 15.96773 -0.057811 -0.112311 -0.110479 3.28044 6.83288 14.79467 -0.101417 -0.032374 -0.077903 1.16095 0.61156 20.72605 -0.036934 -0.068673 -0.040479 1.08834 7.83401 21.92520 -0.032450 -0.011969 0.035487 4.76619 5.56186 20.72605 -0.036934 -0.068673 -0.040479 4.69357 2.88372 21.92520 -0.032450 -0.011969 0.035487 1.59158 5.49467 20.61420 0.053490 -0.030335 -0.078858 1.68135 2.99145 22.02644 0.031701 -0.019963 0.003525 5.19681 0.54437 20.61420 0.053490 -0.030335 -0.078858 5.28658 7.94175 22.02644 0.031701 -0.019963 0.003525 3.01224 5.29329 23.09611 -0.138381 0.043620 0.025708 3.23360 3.39868 19.39396 -0.001572 0.002572 -0.002240 6.61747 0.34300 23.09611 -0.138381 0.043620 0.025708 6.83883 8.34898 19.39396 -0.001572 0.002572 -0.002240 1.07222 1.39673 17.18583 -0.070047 0.010154 -0.051689 6.04558 8.07914 13.36931 -0.070148 0.053364 0.116518 4.67746 6.34702 17.18583 -0.070047 0.010154 -0.051689 2.44034 3.12885 13.36931 -0.070148 0.053364 0.116518 1.98401 0.14209 17.04351 -0.001266 -0.062113 0.002028 5.03299 9.24909 13.62327 0.003964 0.031094 -0.150264 5.58925 5.09239 17.04351 -0.001266 -0.062113 0.002028 1.42775 4.29879 13.62327 0.003964 0.031094 -0.150264 1.21978 4.58136 16.01428 0.003489 0.063635 0.018785 5.87107 5.15977 13.96223 -0.040034 -0.038260 0.022451 4.82501 9.53166 16.01428 0.003489 0.063635 0.018785 2.26583 0.20947 13.96223 -0.040034 -0.038260 0.022451 1.62629 5.91396 16.66957 -0.016108 -0.001441 -0.017471 5.16534 3.84846 13.28380 0.032954 0.047763 0.015830 5.23153 0.96366 16.66957 -0.016108 -0.001441 -0.017471 1.56010 8.79875 13.28380 0.032954 0.047763 0.015830 1.62944 7.85134 15.66692 -0.022712 0.041511 0.018992 6.28231 1.99140 13.94792 0.096708 0.035911 0.079020 5.23467 2.90104 15.66692 -0.022712 0.041511 0.018992 2.67707 6.94170 13.94792 0.096708 0.035911 0.079020 0.34110 7.07531 15.27257 0.019883 0.127205 0.090396 0.52628 2.32307 14.56711 -0.036386 0.012586 -0.023427 3.94634 2.12502 15.27257 0.019883 0.127205 0.090396 4.13151 7.27337 14.56711 -0.036386 0.012586 -0.023427 1.00135 1.20973 19.92191 0.018508 0.009479 0.066985 1.00836 6.92816 21.52079 -0.011942 0.030202 -0.011763 4.60659 6.16002 19.92191 0.018508 0.009479 0.066985 4.61360 1.97787 21.52079 -0.011942 0.030202 -0.011763 1.95601 0.05813 20.49417 -0.012959 0.019100 0.072011 1.92434 8.15364 21.47442 -0.001338 -0.005564 0.009098 5.56124 5.00843 20.49417 -0.012959 0.019100 0.072011 5.52957 3.20335 21.47442 -0.001338 -0.005564 0.009098 0.79116 4.93314 20.41964 0.024092 0.059195 0.017081 0.84193 3.27663 21.57493 -0.035713 -0.053853 -0.043723 4.39640 -0.01716 20.41964 0.024092 0.059195 0.017081 4.44716 8.22692 21.57493 -0.035713 -0.053853 -0.043723 1.77183 6.05776 19.78527 -0.038919 -0.010781 0.091961 1.69805 2.02837 21.79397 0.025675 0.033357 -0.035011 5.37706 1.10747 19.78527 -0.038919 -0.010781 0.091961 5.30329 6.97867 21.79397 0.025675 0.033357 -0.035011 2.57929 6.16746 22.99062 0.039110 -0.191095 0.106973 2.43145 3.20850 18.85713 -0.018059 0.020485 0.022935 6.18452 1.21717 22.99062 0.039110 -0.191095 0.106973 6.03669 8.15879 18.85713 -0.018059 0.020485 0.022935 -1.14309 -0.16019 23.73038 0.143854 0.130706 -0.157361 0.42271 8.01899 18.90510 0.017830 0.018248 -0.010739 2.46214 4.79011 23.73038 0.143854 0.130706 -0.157361 4.02794 3.06870 18.90510 0.017830 0.018248 -0.010739 ----------------------------------------------------------------------------------- total drift: 0.005153 0.000472 0.002461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8958195457 eV energy without entropy= -504.8958195457 energy(sigma->0) = -504.89581955 d Force = 0.1759260E-01[ 0.107E-01, 0.244E-01] d Energy = 0.1767751E-01-0.849E-04 d Force =-0.1328546E+03[-0.132E+03,-0.133E+03] d Ewald =-0.1328547E+03 0.769E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4687888E+00 (-0.2188444E+02) number of electron 320.0000000 magnetization augmentation part 24.2761360 magnetization free energy = -0.499022317845E+03 energy without entropy= -0.499022317845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4687947E+00 (-0.4967894E+00) number of electron 320.0000000 magnetization augmentation part 24.3060226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 0.8945 free energy = -0.499491112555E+03 energy without entropy= -0.499491112555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1984549E-01 (-0.9662910E-02) number of electron 320.0000000 magnetization augmentation part 24.2832037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 1.0389 1.5840 free energy = -0.499471267064E+03 energy without entropy= -0.499471267064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3504948E-02 (-0.6302178E-02) number of electron 320.0000000 magnetization augmentation part 24.2802064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.0121 1.0777 1.0777 free energy = -0.499467762117E+03 energy without entropy= -0.499467762117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3534814E-03 (-0.1636944E-02) number of electron 320.0000000 magnetization augmentation part 24.2789718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.4580 1.0697 1.0697 0.8367 free energy = -0.499468115598E+03 energy without entropy= -0.499468115598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3948338E-03 (-0.1809424E-03) number of electron 320.0000000 magnetization augmentation part 24.2794564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.4731 1.4018 1.0441 0.9948 0.9948 free energy = -0.499468510432E+03 energy without entropy= -0.499468510432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1294566E-03 (-0.6074614E-04) number of electron 320.0000000 magnetization augmentation part 24.2797336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 2.6292 1.5826 1.3764 0.8698 0.9463 0.9463 free energy = -0.499468639888E+03 energy without entropy= -0.499468639888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1180594E-03 (-0.1112142E-04) number of electron 320.0000000 magnetization augmentation part 24.2793076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.6194 1.9394 1.1914 0.9744 0.9744 0.8984 0.8984 free energy = -0.499468757948E+03 energy without entropy= -0.499468757948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6946713E-04 (-0.1390692E-05) number of electron 320.0000000 magnetization augmentation part 24.2795285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 2.7597 2.2378 1.2910 1.2910 0.9191 0.9191 0.9564 0.9564 free energy = -0.499468827415E+03 energy without entropy= -0.499468827415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8967474E-04 (-0.1027862E-05) number of electron 320.0000000 magnetization augmentation part 24.2796391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 3.0982 2.4341 1.4943 1.4943 0.9288 0.9288 0.9843 0.9843 0.8387 free energy = -0.499468917090E+03 energy without entropy= -0.499468917090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5860630E-04 (-0.8183729E-06) number of electron 320.0000000 magnetization augmentation part 24.2796035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 2.9998 2.5983 1.7572 0.9413 0.9413 1.1481 1.1481 1.1798 0.8965 0.8965 free energy = -0.499468975696E+03 energy without entropy= -0.499468975696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2691219E-04 (-0.2325992E-06) number of electron 320.0000000 magnetization augmentation part 24.2795628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 3.6986 2.5549 1.9234 1.2018 1.2018 0.9140 0.9140 1.1958 1.1958 0.9168 0.9626 free energy = -0.499469002608E+03 energy without entropy= -0.499469002608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4168547E-04 (-0.4506051E-06) number of electron 320.0000000 magnetization augmentation part 24.2795619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 3.7126 2.5188 2.4011 1.6338 1.2123 1.2123 0.9290 0.9290 1.1595 0.8752 0.8752 0.8272 free energy = -0.499469044294E+03 energy without entropy= -0.499469044294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1665305E-04 (-0.1813492E-06) number of electron 320.0000000 magnetization augmentation part 24.2795725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 5.5910 2.7822 2.4907 1.5995 1.4494 1.1237 1.1237 0.9164 0.9164 0.8891 0.8891 0.9338 0.9338 free energy = -0.499469060947E+03 energy without entropy= -0.499469060947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1038171E-04 (-0.8633685E-07) number of electron 320.0000000 magnetization augmentation part 24.2795676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6973 6.3411 2.6927 2.5161 1.5425 1.5425 1.3434 1.3434 0.9326 0.9326 0.9981 0.9981 0.8679 0.8558 0.8558 free energy = -0.499469071328E+03 energy without entropy= -0.499469071328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 457( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4709262E-05 (-0.3589921E-07) number of electron 320.0000000 magnetization augmentation part 24.2795676 magnetization free energy = -0.499469076038E+03 energy without entropy= -0.499469076038E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7306 2 -41.7306 3 -44.8160 4 -44.8160 5-100.1545 6 -96.4144 7-100.1545 8 -96.4144 9 -79.9418 10 -76.0292 11 -79.9418 12 -76.0292 13 -80.2093 14 -75.7309 15 -80.2093 16 -75.7309 17 -79.4860 18 -76.4036 19 -79.4860 20 -76.4036 21 -79.8803 22 -76.3284 23 -79.8803 24 -76.3284 25 -78.5263 26 -77.0864 27 -78.5263 28 -77.0864 29 -78.6077 30 -76.7915 31 -78.6077 32 -76.7915 33 -77.5682 34 -77.4290 35 -77.5682 36 -77.4290 37 -80.8156 38 -80.7188 39 -80.8156 40 -80.7188 41 -80.7723 42 -80.7723 43 -80.7723 44 -80.7723 45 -81.4371 46 -80.0287 47 -81.4371 48 -80.0287 49 -42.4907 50 -39.4643 51 -42.4907 52 -39.4643 53 -42.2802 54 -40.4449 55 -42.2802 56 -40.4449 57 -42.1907 58 -40.0553 59 -42.1907 60 -40.0553 61 -42.3122 62 -39.9941 63 -42.3122 64 -39.9941 65 -41.5161 66 -39.9319 67 -41.5161 68 -39.9319 69 -40.0461 70 -41.1590 71 -40.0461 72 -41.1590 73 -43.6750 74 -44.2110 75 -43.6750 76 -44.2110 77 -44.2151 78 -44.0734 79 -44.2151 80 -44.0734 81 -44.1742 82 -44.2859 83 -44.1742 84 -44.2859 85 -43.6400 86 -44.2911 87 -43.6400 88 -44.2911 89 -45.1140 90 -43.4818 91 -45.1140 92 -43.4818 93 -45.2199 94 -43.3225 95 -45.2199 96 -43.3225 E-fermi : -1.9826 XC(G=0): -4.2153 alpha+bet : -3.1374 Fermi energy: -1.9825924403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6323 2.00000 2 -28.6139 2.00000 3 -26.1196 2.00000 4 -26.0919 2.00000 5 -25.7647 2.00000 6 -25.6900 2.00000 7 -25.5963 2.00000 8 -25.5284 2.00000 9 -25.5261 2.00000 10 -25.3043 2.00000 11 -25.1681 2.00000 12 -25.1413 2.00000 13 -24.8219 2.00000 14 -24.7985 2.00000 15 -24.7321 2.00000 16 -24.7289 2.00000 17 -24.5135 2.00000 18 -24.4856 2.00000 19 -24.4660 2.00000 20 -24.4347 2.00000 21 -24.1607 2.00000 22 -24.0756 2.00000 23 -23.3622 2.00000 24 -23.3391 2.00000 25 -23.2521 2.00000 26 -23.2518 2.00000 27 -22.2609 2.00000 28 -22.2572 2.00000 29 -21.9881 2.00000 30 -21.9878 2.00000 31 -21.7232 2.00000 32 -21.6065 2.00000 33 -21.4877 2.00000 34 -21.3462 2.00000 35 -20.7191 2.00000 36 -20.6843 2.00000 37 -20.6231 2.00000 38 -20.5508 2.00000 39 -20.3917 2.00000 40 -20.3737 2.00000 41 -14.9172 2.00000 42 -14.5395 2.00000 43 -14.0269 2.00000 44 -13.9317 2.00000 45 -13.8793 2.00000 46 -13.8189 2.00000 47 -13.5636 2.00000 48 -13.2943 2.00000 49 -13.0027 2.00000 50 -12.9523 2.00000 51 -12.9027 2.00000 52 -12.8745 2.00000 53 -12.7083 2.00000 54 -12.7011 2.00000 55 -12.0660 2.00000 56 -11.9295 2.00000 57 -11.8984 2.00000 58 -11.7083 2.00000 59 -11.6696 2.00000 60 -11.3085 2.00000 61 -11.2276 2.00000 62 -11.1505 2.00000 63 -11.1264 2.00000 64 -11.0608 2.00000 65 -10.9985 2.00000 66 -10.9611 2.00000 67 -10.8008 2.00000 68 -10.6880 2.00000 69 -10.5665 2.00000 70 -10.5347 2.00000 71 -10.3856 2.00000 72 -10.3811 2.00000 73 -10.2872 2.00000 74 -10.2480 2.00000 75 -10.2332 2.00000 76 -10.0582 2.00000 77 -10.0368 2.00000 78 -9.8843 2.00000 79 -9.8501 2.00000 80 -9.8409 2.00000 81 -9.6950 2.00000 82 -9.6849 2.00000 83 -9.5286 2.00000 84 -9.4533 2.00000 85 -9.2203 2.00000 86 -8.9374 2.00000 87 -8.9323 2.00000 88 -8.6925 2.00000 89 -8.5940 2.00000 90 -8.5602 2.00000 91 -8.4941 2.00000 92 -8.4362 2.00000 93 -8.3986 2.00000 94 -8.3855 2.00000 95 -8.2945 2.00000 96 -8.2618 2.00000 97 -8.2152 2.00000 98 -8.1745 2.00000 99 -8.0714 2.00000 100 -8.0512 2.00000 101 -8.0467 2.00000 102 -7.9933 2.00000 103 -7.9762 2.00000 104 -7.9499 2.00000 105 -7.9057 2.00000 106 -7.8961 2.00000 107 -7.8300 2.00000 108 -7.8190 2.00000 109 -7.7714 2.00000 110 -7.6411 2.00000 111 -7.6182 2.00000 112 -7.6133 2.00000 113 -7.5746 2.00000 114 -7.4943 2.00000 115 -7.3898 2.00000 116 -7.2654 2.00000 117 -7.0653 2.00000 118 -6.9423 2.00000 119 -6.9372 2.00000 120 -6.8555 2.00000 121 -6.8264 2.00000 122 -6.7822 2.00000 123 -6.6816 2.00000 124 -6.6729 2.00000 125 -6.4711 2.00000 126 -6.4680 2.00000 127 -6.3415 2.00000 128 -6.3049 2.00000 129 -6.2692 2.00000 130 -6.2591 2.00000 131 -6.1311 2.00000 132 -6.0775 2.00000 133 -5.5456 2.00000 134 -5.4783 2.00000 135 -5.3695 2.00000 136 -5.2882 2.00000 137 -5.2169 2.00000 138 -5.1185 2.00000 139 -5.0352 2.00000 140 -4.8164 2.00000 141 -4.7028 2.00000 142 -4.6751 2.00000 143 -4.5480 2.00000 144 -4.4767 2.00000 145 -4.4539 2.00000 146 -4.4032 2.00000 147 -4.1628 2.00000 148 -4.1605 2.00000 149 -4.1393 2.00000 150 -4.1089 2.00000 151 -4.0211 2.00000 152 -3.9899 2.00000 153 -3.6859 2.00000 154 -3.5987 2.00000 155 -2.7408 2.00000 156 -2.7011 2.00000 157 -2.5697 2.00000 158 -2.4640 2.00000 159 -2.3148 2.00000 160 -2.3119 2.00000 161 -1.3598 0.00000 162 -0.0220 0.00000 163 0.1745 0.00000 164 0.5677 0.00000 165 1.1643 0.00000 166 1.4049 0.00000 167 1.8465 0.00000 168 1.8614 0.00000 169 1.9453 0.00000 170 2.0436 0.00000 171 2.1249 0.00000 172 2.3784 0.00000 173 2.4620 0.00000 174 2.4869 0.00000 175 2.5993 0.00000 176 2.8135 0.00000 177 2.8652 0.00000 178 2.8931 0.00000 179 2.9205 0.00000 180 3.0579 0.00000 181 3.0898 0.00000 182 3.2238 0.00000 183 3.2510 0.00000 184 3.3636 0.00000 185 3.3798 0.00000 186 3.5314 0.00000 187 3.6234 0.00000 188 3.8061 0.00000 189 3.8305 0.00000 190 3.8622 0.00000 191 3.9336 0.00000 192 4.0276 0.00000 193 4.0952 0.00000 194 4.1571 0.00000 195 4.2297 0.00000 196 4.2321 0.00000 197 4.3187 0.00000 198 4.4454 0.00000 199 4.5118 0.00000 200 4.5866 0.00000 201 4.8180 0.00000 202 4.9982 0.00000 203 5.0481 0.00000 204 5.1083 0.00000 205 5.1298 0.00000 206 5.1696 0.00000 207 5.2645 0.00000 208 5.2790 0.00000 209 5.3353 0.00000 210 5.3630 0.00000 211 5.3789 0.00000 212 5.4476 0.00000 213 5.5071 0.00000 214 5.5233 0.00000 215 5.5939 0.00000 216 5.6045 0.00000 217 5.6609 0.00000 218 5.7720 0.00000 219 5.7825 0.00000 220 5.7909 0.00000 221 5.8146 0.00000 222 5.8779 0.00000 223 5.9936 0.00000 224 6.0543 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6257 2.00000 2 -28.6164 2.00000 3 -26.1110 2.00000 4 -26.0971 2.00000 5 -25.7547 2.00000 6 -25.7207 2.00000 7 -25.5758 2.00000 8 -25.5420 2.00000 9 -25.4768 2.00000 10 -25.3655 2.00000 11 -25.1712 2.00000 12 -25.1574 2.00000 13 -24.8153 2.00000 14 -24.8036 2.00000 15 -24.7885 2.00000 16 -24.7764 2.00000 17 -24.5465 2.00000 18 -24.5299 2.00000 19 -24.3380 2.00000 20 -24.3315 2.00000 21 -24.1407 2.00000 22 -24.0883 2.00000 23 -23.3575 2.00000 24 -23.3459 2.00000 25 -23.2520 2.00000 26 -23.2519 2.00000 27 -22.2570 2.00000 28 -22.2554 2.00000 29 -22.0225 2.00000 30 -22.0197 2.00000 31 -21.6719 2.00000 32 -21.6126 2.00000 33 -21.4382 2.00000 34 -21.3695 2.00000 35 -20.7195 2.00000 36 -20.6630 2.00000 37 -20.6314 2.00000 38 -20.5711 2.00000 39 -20.3892 2.00000 40 -20.3807 2.00000 41 -14.8848 2.00000 42 -14.7134 2.00000 43 -14.0155 2.00000 44 -13.9581 2.00000 45 -13.8760 2.00000 46 -13.8454 2.00000 47 -13.4332 2.00000 48 -13.3404 2.00000 49 -13.1737 2.00000 50 -13.1598 2.00000 51 -12.9072 2.00000 52 -12.8824 2.00000 53 -12.6388 2.00000 54 -12.5786 2.00000 55 -12.0096 2.00000 56 -12.0008 2.00000 57 -11.6754 2.00000 58 -11.5740 2.00000 59 -11.5588 2.00000 60 -11.3594 2.00000 61 -11.1814 2.00000 62 -11.1499 2.00000 63 -11.1493 2.00000 64 -11.0636 2.00000 65 -11.0081 2.00000 66 -10.9858 2.00000 67 -10.8229 2.00000 68 -10.6873 2.00000 69 -10.5061 2.00000 70 -10.4815 2.00000 71 -10.3237 2.00000 72 -10.3194 2.00000 73 -10.2355 2.00000 74 -10.2196 2.00000 75 -10.1940 2.00000 76 -10.1252 2.00000 77 -10.0999 2.00000 78 -10.0045 2.00000 79 -9.8139 2.00000 80 -9.7964 2.00000 81 -9.7025 2.00000 82 -9.6765 2.00000 83 -9.4958 2.00000 84 -9.4707 2.00000 85 -9.1897 2.00000 86 -9.0300 2.00000 87 -8.8845 2.00000 88 -8.7427 2.00000 89 -8.6431 2.00000 90 -8.5925 2.00000 91 -8.4286 2.00000 92 -8.3970 2.00000 93 -8.3853 2.00000 94 -8.3444 2.00000 95 -8.2842 2.00000 96 -8.2793 2.00000 97 -8.2233 2.00000 98 -8.1510 2.00000 99 -8.1051 2.00000 100 -8.0968 2.00000 101 -8.0733 2.00000 102 -8.0472 2.00000 103 -8.0446 2.00000 104 -8.0107 2.00000 105 -7.9270 2.00000 106 -7.8554 2.00000 107 -7.8225 2.00000 108 -7.7468 2.00000 109 -7.7012 2.00000 110 -7.6802 2.00000 111 -7.6465 2.00000 112 -7.6402 2.00000 113 -7.5922 2.00000 114 -7.5685 2.00000 115 -7.4155 2.00000 116 -7.3316 2.00000 117 -7.0142 2.00000 118 -7.0007 2.00000 119 -6.8982 2.00000 120 -6.8403 2.00000 121 -6.8263 2.00000 122 -6.7974 2.00000 123 -6.6173 2.00000 124 -6.5967 2.00000 125 -6.4859 2.00000 126 -6.4594 2.00000 127 -6.4027 2.00000 128 -6.3298 2.00000 129 -6.2756 2.00000 130 -6.2550 2.00000 131 -6.1840 2.00000 132 -6.1637 2.00000 133 -5.5695 2.00000 134 -5.5268 2.00000 135 -5.3584 2.00000 136 -5.2988 2.00000 137 -5.1514 2.00000 138 -5.1103 2.00000 139 -4.9735 2.00000 140 -4.8821 2.00000 141 -4.6975 2.00000 142 -4.6835 2.00000 143 -4.5421 2.00000 144 -4.5218 2.00000 145 -4.4567 2.00000 146 -4.4324 2.00000 147 -4.2095 2.00000 148 -4.1980 2.00000 149 -4.0943 2.00000 150 -4.0471 2.00000 151 -4.0180 2.00000 152 -4.0132 2.00000 153 -3.6594 2.00000 154 -3.6140 2.00000 155 -2.7191 2.00000 156 -2.7011 2.00000 157 -2.5435 2.00000 158 -2.4905 2.00000 159 -2.3199 2.00000 160 -2.3177 2.00000 161 -0.9704 0.00000 162 -0.1749 0.00000 163 0.5087 0.00000 164 0.6379 0.00000 165 0.9167 0.00000 166 1.3724 0.00000 167 1.5782 0.00000 168 1.7204 0.00000 169 1.9110 0.00000 170 2.1215 0.00000 171 2.2060 0.00000 172 2.3599 0.00000 173 2.4913 0.00000 174 2.5871 0.00000 175 2.6055 0.00000 176 2.7085 0.00000 177 2.8167 0.00000 178 2.9609 0.00000 179 3.0536 0.00000 180 3.1014 0.00000 181 3.1407 0.00000 182 3.1602 0.00000 183 3.3308 0.00000 184 3.3878 0.00000 185 3.4243 0.00000 186 3.5294 0.00000 187 3.5756 0.00000 188 3.6081 0.00000 189 3.7648 0.00000 190 3.9192 0.00000 191 4.0351 0.00000 192 4.1238 0.00000 193 4.2327 0.00000 194 4.2822 0.00000 195 4.3127 0.00000 196 4.4222 0.00000 197 4.4673 0.00000 198 4.4789 0.00000 199 4.6382 0.00000 200 4.6421 0.00000 201 4.7188 0.00000 202 4.8336 0.00000 203 4.8719 0.00000 204 4.9836 0.00000 205 4.9981 0.00000 206 5.1203 0.00000 207 5.1690 0.00000 208 5.2241 0.00000 209 5.2713 0.00000 210 5.3119 0.00000 211 5.3474 0.00000 212 5.3777 0.00000 213 5.4934 0.00000 214 5.5393 0.00000 215 5.6330 0.00000 216 5.6546 0.00000 217 5.7382 0.00000 218 5.7966 0.00000 219 5.7978 0.00000 220 5.8669 0.00000 221 5.8878 0.00000 222 5.8953 0.00000 223 5.9633 0.00000 224 6.0255 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6231 2.00000 2 -28.6231 2.00000 3 -26.1048 2.00000 4 -26.1048 2.00000 5 -25.7237 2.00000 6 -25.7237 2.00000 7 -25.6233 2.00000 8 -25.6233 2.00000 9 -25.3229 2.00000 10 -25.3229 2.00000 11 -25.1958 2.00000 12 -25.1958 2.00000 13 -24.8103 2.00000 14 -24.8103 2.00000 15 -24.7295 2.00000 16 -24.7295 2.00000 17 -24.4991 2.00000 18 -24.4991 2.00000 19 -24.4484 2.00000 20 -24.4484 2.00000 21 -24.1159 2.00000 22 -24.1159 2.00000 23 -23.3506 2.00000 24 -23.3506 2.00000 25 -23.2525 2.00000 26 -23.2525 2.00000 27 -22.2590 2.00000 28 -22.2590 2.00000 29 -21.9884 2.00000 30 -21.9884 2.00000 31 -21.6665 2.00000 32 -21.6665 2.00000 33 -21.4234 2.00000 34 -21.4234 2.00000 35 -20.6672 2.00000 36 -20.6672 2.00000 37 -20.6122 2.00000 38 -20.6122 2.00000 39 -20.3834 2.00000 40 -20.3834 2.00000 41 -14.7780 2.00000 42 -14.7780 2.00000 43 -13.9360 2.00000 44 -13.9360 2.00000 45 -13.7299 2.00000 46 -13.7299 2.00000 47 -13.5509 2.00000 48 -13.5509 2.00000 49 -12.9818 2.00000 50 -12.9818 2.00000 51 -12.8731 2.00000 52 -12.8731 2.00000 53 -12.7567 2.00000 54 -12.7567 2.00000 55 -11.9579 2.00000 56 -11.9579 2.00000 57 -11.7462 2.00000 58 -11.7462 2.00000 59 -11.5472 2.00000 60 -11.5472 2.00000 61 -11.1721 2.00000 62 -11.1721 2.00000 63 -11.1037 2.00000 64 -11.1037 2.00000 65 -10.9762 2.00000 66 -10.9762 2.00000 67 -10.8016 2.00000 68 -10.8016 2.00000 69 -10.5209 2.00000 70 -10.5209 2.00000 71 -10.3869 2.00000 72 -10.3869 2.00000 73 -10.2562 2.00000 74 -10.2562 2.00000 75 -10.1510 2.00000 76 -10.1510 2.00000 77 -9.8652 2.00000 78 -9.8652 2.00000 79 -9.8609 2.00000 80 -9.8609 2.00000 81 -9.7902 2.00000 82 -9.7902 2.00000 83 -9.4359 2.00000 84 -9.4359 2.00000 85 -9.1331 2.00000 86 -9.1331 2.00000 87 -8.7574 2.00000 88 -8.7574 2.00000 89 -8.5720 2.00000 90 -8.5720 2.00000 91 -8.4769 2.00000 92 -8.4769 2.00000 93 -8.3396 2.00000 94 -8.3396 2.00000 95 -8.3099 2.00000 96 -8.3099 2.00000 97 -8.1760 2.00000 98 -8.1760 2.00000 99 -8.0685 2.00000 100 -8.0685 2.00000 101 -8.0550 2.00000 102 -8.0550 2.00000 103 -7.9087 2.00000 104 -7.9087 2.00000 105 -7.8791 2.00000 106 -7.8791 2.00000 107 -7.8114 2.00000 108 -7.8114 2.00000 109 -7.7770 2.00000 110 -7.7770 2.00000 111 -7.6137 2.00000 112 -7.6137 2.00000 113 -7.5622 2.00000 114 -7.5622 2.00000 115 -7.3484 2.00000 116 -7.3484 2.00000 117 -7.0272 2.00000 118 -7.0272 2.00000 119 -6.9365 2.00000 120 -6.9365 2.00000 121 -6.8100 2.00000 122 -6.8100 2.00000 123 -6.5768 2.00000 124 -6.5768 2.00000 125 -6.4346 2.00000 126 -6.4346 2.00000 127 -6.3552 2.00000 128 -6.3552 2.00000 129 -6.2776 2.00000 130 -6.2776 2.00000 131 -6.1130 2.00000 132 -6.1130 2.00000 133 -5.4974 2.00000 134 -5.4974 2.00000 135 -5.3314 2.00000 136 -5.3314 2.00000 137 -5.1698 2.00000 138 -5.1698 2.00000 139 -4.9214 2.00000 140 -4.9214 2.00000 141 -4.6513 2.00000 142 -4.6513 2.00000 143 -4.5326 2.00000 144 -4.5326 2.00000 145 -4.4419 2.00000 146 -4.4419 2.00000 147 -4.2019 2.00000 148 -4.2019 2.00000 149 -4.0646 2.00000 150 -4.0646 2.00000 151 -4.0406 2.00000 152 -4.0406 2.00000 153 -3.6412 2.00000 154 -3.6412 2.00000 155 -2.7138 2.00000 156 -2.7138 2.00000 157 -2.5182 2.00000 158 -2.5182 2.00000 159 -2.3188 2.00000 160 -2.3188 2.00000 161 -0.8919 0.00000 162 -0.8919 0.00000 163 0.5701 0.00000 164 0.5701 0.00000 165 1.4208 0.00000 166 1.4208 0.00000 167 1.6630 0.00000 168 1.6630 0.00000 169 2.0307 0.00000 170 2.0307 0.00000 171 2.2668 0.00000 172 2.2668 0.00000 173 2.6037 0.00000 174 2.6037 0.00000 175 2.6682 0.00000 176 2.6682 0.00000 177 2.8748 0.00000 178 2.8748 0.00000 179 2.9934 0.00000 180 2.9934 0.00000 181 3.1018 0.00000 182 3.1018 0.00000 183 3.3053 0.00000 184 3.3053 0.00000 185 3.4545 0.00000 186 3.4545 0.00000 187 3.6026 0.00000 188 3.6026 0.00000 189 3.8237 0.00000 190 3.8237 0.00000 191 3.9530 0.00000 192 3.9530 0.00000 193 4.3077 0.00000 194 4.3077 0.00000 195 4.3841 0.00000 196 4.3841 0.00000 197 4.4407 0.00000 198 4.4407 0.00000 199 4.6022 0.00000 200 4.6022 0.00000 201 4.8142 0.00000 202 4.8142 0.00000 203 4.8934 0.00000 204 4.8934 0.00000 205 4.9589 0.00000 206 4.9589 0.00000 207 5.2076 0.00000 208 5.2076 0.00000 209 5.3647 0.00000 210 5.3647 0.00000 211 5.4291 0.00000 212 5.4291 0.00000 213 5.4917 0.00000 214 5.4917 0.00000 215 5.6320 0.00000 216 5.6320 0.00000 217 5.7622 0.00000 218 5.7622 0.00000 219 5.9171 0.00000 220 5.9171 0.00000 221 5.9955 0.00000 222 5.9955 0.00000 223 6.0622 0.00000 224 6.0622 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6215 2.00000 2 -28.6206 2.00000 3 -26.1035 2.00000 4 -26.1019 2.00000 5 -25.7228 2.00000 6 -25.7155 2.00000 7 -25.6393 2.00000 8 -25.6346 2.00000 9 -25.3185 2.00000 10 -25.3002 2.00000 11 -25.2363 2.00000 12 -25.1905 2.00000 13 -24.8115 2.00000 14 -24.8076 2.00000 15 -24.8034 2.00000 16 -24.7845 2.00000 17 -24.5437 2.00000 18 -24.5245 2.00000 19 -24.3351 2.00000 20 -24.3322 2.00000 21 -24.1137 2.00000 22 -24.1117 2.00000 23 -23.3551 2.00000 24 -23.3474 2.00000 25 -23.2551 2.00000 26 -23.2500 2.00000 27 -22.2574 2.00000 28 -22.2554 2.00000 29 -22.0238 2.00000 30 -22.0217 2.00000 31 -21.6789 2.00000 32 -21.5887 2.00000 33 -21.4410 2.00000 34 -21.3770 2.00000 35 -20.7082 2.00000 36 -20.7068 2.00000 37 -20.6030 2.00000 38 -20.5720 2.00000 39 -20.3893 2.00000 40 -20.3784 2.00000 41 -14.8194 2.00000 42 -14.8161 2.00000 43 -13.9537 2.00000 44 -13.9401 2.00000 45 -13.8310 2.00000 46 -13.7793 2.00000 47 -13.5236 2.00000 48 -13.4498 2.00000 49 -13.1793 2.00000 50 -13.1401 2.00000 51 -12.9243 2.00000 52 -12.8906 2.00000 53 -12.6487 2.00000 54 -12.5831 2.00000 55 -11.9248 2.00000 56 -11.8336 2.00000 57 -11.7373 2.00000 58 -11.7331 2.00000 59 -11.5271 2.00000 60 -11.3486 2.00000 61 -11.2055 2.00000 62 -11.1434 2.00000 63 -11.1237 2.00000 64 -11.0893 2.00000 65 -11.0066 2.00000 66 -10.9645 2.00000 67 -10.8481 2.00000 68 -10.7108 2.00000 69 -10.5520 2.00000 70 -10.3755 2.00000 71 -10.3596 2.00000 72 -10.2437 2.00000 73 -10.2220 2.00000 74 -10.2207 2.00000 75 -10.1841 2.00000 76 -10.1738 2.00000 77 -10.0457 2.00000 78 -10.0124 2.00000 79 -9.8027 2.00000 80 -9.7900 2.00000 81 -9.7635 2.00000 82 -9.7377 2.00000 83 -9.4927 2.00000 84 -9.3474 2.00000 85 -9.2050 2.00000 86 -9.1915 2.00000 87 -8.8038 2.00000 88 -8.7906 2.00000 89 -8.6816 2.00000 90 -8.6146 2.00000 91 -8.4118 2.00000 92 -8.3885 2.00000 93 -8.3536 2.00000 94 -8.3356 2.00000 95 -8.2933 2.00000 96 -8.2896 2.00000 97 -8.2127 2.00000 98 -8.1847 2.00000 99 -8.1520 2.00000 100 -8.1337 2.00000 101 -8.0546 2.00000 102 -8.0374 2.00000 103 -7.9533 2.00000 104 -7.9135 2.00000 105 -7.8966 2.00000 106 -7.8421 2.00000 107 -7.8309 2.00000 108 -7.7531 2.00000 109 -7.7129 2.00000 110 -7.6742 2.00000 111 -7.6697 2.00000 112 -7.6464 2.00000 113 -7.6015 2.00000 114 -7.5388 2.00000 115 -7.4379 2.00000 116 -7.2508 2.00000 117 -7.1133 2.00000 118 -7.0137 2.00000 119 -6.9388 2.00000 120 -6.8506 2.00000 121 -6.8295 2.00000 122 -6.7840 2.00000 123 -6.6298 2.00000 124 -6.5127 2.00000 125 -6.5079 2.00000 126 -6.4391 2.00000 127 -6.4330 2.00000 128 -6.3647 2.00000 129 -6.2680 2.00000 130 -6.2623 2.00000 131 -6.1775 2.00000 132 -6.1580 2.00000 133 -5.5900 2.00000 134 -5.5024 2.00000 135 -5.3548 2.00000 136 -5.2835 2.00000 137 -5.1338 2.00000 138 -5.1335 2.00000 139 -4.9823 2.00000 140 -4.8956 2.00000 141 -4.6792 2.00000 142 -4.6592 2.00000 143 -4.5728 2.00000 144 -4.5471 2.00000 145 -4.4886 2.00000 146 -4.3922 2.00000 147 -4.1957 2.00000 148 -4.1729 2.00000 149 -4.0982 2.00000 150 -4.0656 2.00000 151 -4.0548 2.00000 152 -3.9892 2.00000 153 -3.6580 2.00000 154 -3.6076 2.00000 155 -2.7161 2.00000 156 -2.7046 2.00000 157 -2.5640 2.00000 158 -2.4674 2.00000 159 -2.3367 2.00000 160 -2.2980 2.00000 161 -0.6087 0.00000 162 -0.5726 0.00000 163 0.3713 0.00000 164 0.5290 0.00000 165 1.1022 0.00000 166 1.1539 0.00000 167 1.7229 0.00000 168 1.8765 0.00000 169 2.0416 0.00000 170 2.1091 0.00000 171 2.2110 0.00000 172 2.3550 0.00000 173 2.5119 0.00000 174 2.5122 0.00000 175 2.7669 0.00000 176 2.7717 0.00000 177 2.8874 0.00000 178 2.9476 0.00000 179 3.0741 0.00000 180 3.1217 0.00000 181 3.1671 0.00000 182 3.2008 0.00000 183 3.3625 0.00000 184 3.3879 0.00000 185 3.4267 0.00000 186 3.5545 0.00000 187 3.5729 0.00000 188 3.6536 0.00000 189 3.6830 0.00000 190 3.7646 0.00000 191 3.9740 0.00000 192 4.0224 0.00000 193 4.1550 0.00000 194 4.1817 0.00000 195 4.2933 0.00000 196 4.4036 0.00000 197 4.5286 0.00000 198 4.5481 0.00000 199 4.6702 0.00000 200 4.6781 0.00000 201 4.8078 0.00000 202 4.8097 0.00000 203 4.8486 0.00000 204 4.8596 0.00000 205 4.9358 0.00000 206 5.0425 0.00000 207 5.0798 0.00000 208 5.1489 0.00000 209 5.2159 0.00000 210 5.3527 0.00000 211 5.4089 0.00000 212 5.4551 0.00000 213 5.5064 0.00000 214 5.5352 0.00000 215 5.5853 0.00000 216 5.5858 0.00000 217 5.6349 0.00000 218 5.7262 0.00000 219 5.7724 0.00000 220 5.7908 0.00000 221 5.8090 0.00000 222 5.8768 0.00000 223 5.9293 0.00000 224 5.9712 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.986 -0.002 0.010 -0.009 -0.003 0.021 -0.019 -0.000 -0.002 6.903 -0.000 -0.001 10.340 -0.001 -0.001 0.002 0.010 -0.000 6.903 0.001 -0.001 10.341 0.002 -0.002 -0.009 -0.001 0.001 6.903 -0.001 0.002 10.340 -0.001 -0.003 10.340 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.341 0.002 -0.001 14.567 0.003 -0.005 -0.019 -0.001 0.002 10.340 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.001 -0.001 0.007 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.008 0.001 -0.007 0.009 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.004 -0.036 0.028 -0.001 0.004 -0.005 0.003 0.014 -0.009 -0.022 0.016 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.002 -0.002 -0.004 -0.012 -0.036 0.001 0.007 0.097 -0.013 -0.001 -0.011 0.002 -0.005 -0.001 0.000 0.014 -0.006 0.028 -0.002 0.002 -0.013 0.112 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.006 0.014 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.009 0.000 -0.002 0.000 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.022 0.001 -0.004 0.014 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.012 0.016 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288331 Edisp (eV): -5.41809 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81241.60970 81754.58832-88307.96149 -338.44180 289.53738 403.97529 Hartree 85988.59079 86379.40120-80462.51801 -211.58754 130.08305 247.00965 E(xc) -1471.05637 -1470.27387 -1473.48058 -0.58400 0.87088 1.17131 Local ************************164407.29745 534.40267 -379.45571 -620.89082 n-local -842.41078 -834.84847 -859.44165 -1.81327 -1.66659 0.57573 augment 207.51049 208.26234 219.76604 1.04888 -2.74816 -1.76845 Kinetic 6076.88484 6074.94992 6266.11033 16.44115 -37.31421 -29.70248 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85334 -6.78253 -6.01305 0.15311 -0.08685 -0.02209 ------------------------------------------------------------------------------------- Total 5.08631 0.49853 -3.50232 -0.38080 -0.78022 0.34812 in kB 4.39052 0.43034 -3.02321 -0.32871 -0.67348 0.30050 external pressure = 0.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.598E+01 -.158E+01 0.148E+03 -.497E+01 0.173E+01 -.150E+03 -.993E+00 -.154E+00 0.122E+01 -.215E-05 0.151E-05 0.616E-04 0.598E+01 -.158E+01 0.148E+03 -.497E+01 0.173E+01 -.150E+03 -.993E+00 -.154E+00 0.122E+01 -.215E-05 0.151E-05 0.616E-04 -.487E+01 0.100E+01 -.288E+03 0.472E+01 -.161E+01 0.287E+03 0.151E+00 0.556E+00 0.111E+01 0.123E-04 0.461E-05 0.101E-03 -.487E+01 0.100E+01 -.288E+03 0.472E+01 -.161E+01 0.287E+03 0.151E+00 0.556E+00 0.111E+01 0.123E-04 0.461E-05 0.101E-03 -.449E+01 -.484E+01 -.297E+03 0.379E+01 0.654E+01 0.291E+03 0.741E+00 -.143E+01 0.602E+01 -.232E-04 -.112E-04 -.766E-04 -.124E+01 0.113E+02 0.999E+03 0.309E+00 -.134E+02 -.100E+04 0.865E+00 0.133E+01 0.406E+01 0.222E-03 -.216E-03 0.506E-03 -.449E+01 -.484E+01 -.297E+03 0.379E+01 0.654E+01 0.291E+03 0.741E+00 -.143E+01 0.602E+01 -.232E-04 -.112E-04 -.766E-04 -.124E+01 0.113E+02 0.999E+03 0.309E+00 -.134E+02 -.100E+04 0.865E+00 0.133E+01 0.406E+01 0.222E-03 -.216E-03 0.506E-03 -.191E+03 0.118E+03 -.217E+03 0.227E+03 -.140E+03 0.209E+03 -.361E+02 0.224E+02 0.773E+01 0.378E-04 -.447E-04 -.104E-03 0.203E+03 -.121E+03 0.121E+04 -.237E+03 0.144E+03 -.124E+04 0.334E+02 -.229E+02 0.257E+02 0.302E-03 -.218E-03 0.247E-03 -.191E+03 0.118E+03 -.217E+03 0.227E+03 -.140E+03 0.209E+03 -.361E+02 0.224E+02 0.773E+01 0.378E-04 -.447E-04 -.104E-03 0.203E+03 -.121E+03 0.121E+04 -.237E+03 0.144E+03 -.124E+04 0.334E+02 -.229E+02 0.257E+02 0.302E-03 -.218E-03 0.247E-03 0.329E+01 -.831E+02 -.878E+03 -.341E+01 0.930E+02 0.908E+03 0.148E+00 -.993E+01 -.302E+02 -.462E-04 -.488E-04 0.148E-03 -.269E+02 0.237E+03 0.123E+04 0.323E+02 -.279E+03 -.126E+04 -.544E+01 0.423E+02 0.276E+02 -.464E-05 0.465E-04 0.229E-03 0.329E+01 -.831E+02 -.878E+03 -.341E+01 0.930E+02 0.908E+03 0.148E+00 -.993E+01 -.302E+02 -.462E-04 -.488E-04 0.148E-03 -.269E+02 0.237E+03 0.123E+04 0.323E+02 -.279E+03 -.126E+04 -.544E+01 0.423E+02 0.276E+02 -.464E-05 0.465E-04 0.229E-03 -.154E+02 -.210E+03 0.118E+02 0.184E+02 0.252E+03 -.410E+02 -.294E+01 -.419E+02 0.292E+02 -.139E-04 0.405E-04 -.212E-03 0.748E+02 0.895E+02 0.457E+03 -.833E+02 -.102E+03 -.426E+03 0.848E+01 0.122E+02 -.312E+02 0.488E-05 -.320E-04 0.435E-03 -.154E+02 -.210E+03 0.118E+02 0.184E+02 0.252E+03 -.410E+02 -.294E+01 -.419E+02 0.292E+02 -.139E-04 0.405E-04 -.212E-03 0.748E+02 0.895E+02 0.457E+03 -.833E+02 -.102E+03 -.426E+03 0.848E+01 0.122E+02 -.312E+02 0.488E-05 -.320E-04 0.435E-03 0.175E+03 0.136E+03 -.196E+03 -.210E+03 -.162E+03 0.184E+03 0.348E+02 0.257E+02 0.119E+02 -.717E-04 -.374E-04 -.118E-03 -.232E+03 -.111E+03 0.104E+04 0.267E+03 0.133E+03 -.105E+04 -.343E+02 -.214E+02 0.763E+01 -.387E-05 -.389E-04 0.356E-03 0.175E+03 0.136E+03 -.196E+03 -.210E+03 -.162E+03 0.184E+03 0.348E+02 0.257E+02 0.119E+02 -.717E-04 -.374E-04 -.118E-03 -.232E+03 -.111E+03 0.104E+04 0.267E+03 0.133E+03 -.105E+04 -.343E+02 -.214E+02 0.763E+01 -.387E-05 -.389E-04 0.356E-03 -.217E+01 -.176E+02 0.190E+03 -.134E+02 0.944E+01 -.225E+03 0.155E+02 0.825E+01 0.344E+02 0.139E-04 0.163E-04 -.889E-04 0.273E+02 0.115E+02 0.630E+03 -.223E+02 -.184E+02 -.599E+03 -.493E+01 0.687E+01 -.307E+02 -.154E-04 0.383E-04 0.382E-03 -.217E+01 -.176E+02 0.190E+03 -.134E+02 0.944E+01 -.225E+03 0.155E+02 0.825E+01 0.344E+02 0.139E-04 0.163E-04 -.889E-04 0.273E+02 0.115E+02 0.630E+03 -.223E+02 -.184E+02 -.599E+03 -.493E+01 0.687E+01 -.307E+02 -.154E-04 0.383E-04 0.382E-03 -.295E+02 0.542E+02 0.112E+03 0.594E+02 -.751E+02 -.914E+02 -.299E+02 0.207E+02 -.208E+02 -.141E-04 -.608E-05 -.149E-03 0.483E+02 -.529E+02 0.776E+03 -.738E+02 0.626E+02 -.769E+03 0.257E+02 -.955E+01 -.747E+01 0.467E-04 0.199E-05 0.372E-03 -.295E+02 0.542E+02 0.112E+03 0.594E+02 -.751E+02 -.914E+02 -.299E+02 0.207E+02 -.208E+02 -.141E-04 -.608E-05 -.149E-03 0.483E+02 -.529E+02 0.776E+03 -.738E+02 0.626E+02 -.769E+03 0.257E+02 -.955E+01 -.747E+01 0.467E-04 0.199E-05 0.372E-03 0.517E+02 -.308E+02 0.176E+03 -.740E+02 0.422E+02 -.148E+03 0.222E+02 -.113E+02 -.282E+02 -.298E-04 -.185E-04 0.690E-04 -.478E+02 -.147E+02 0.502E+03 0.337E+02 0.261E+01 -.474E+03 0.139E+02 0.120E+02 -.277E+02 0.179E-05 0.128E-04 0.265E-03 0.517E+02 -.308E+02 0.176E+03 -.740E+02 0.422E+02 -.148E+03 0.222E+02 -.113E+02 -.282E+02 -.298E-04 -.185E-04 0.690E-04 -.478E+02 -.147E+02 0.502E+03 0.337E+02 0.261E+01 -.474E+03 0.139E+02 0.120E+02 -.277E+02 0.179E-05 0.128E-04 0.265E-03 -.554E+01 0.378E+00 -.804E+03 -.108E+02 0.305E+01 0.833E+03 0.163E+02 -.353E+01 -.286E+02 -.916E-04 -.774E-05 0.271E-03 0.480E+02 -.938E+01 -.110E+04 -.669E+02 0.249E+02 0.113E+04 0.187E+02 -.155E+02 -.305E+02 -.651E-04 0.867E-04 0.363E-03 -.554E+01 0.378E+00 -.804E+03 -.108E+02 0.305E+01 0.833E+03 0.163E+02 -.353E+01 -.286E+02 -.916E-04 -.774E-05 0.271E-03 0.480E+02 -.938E+01 -.110E+04 -.669E+02 0.249E+02 0.113E+04 0.187E+02 -.155E+02 -.305E+02 -.651E-04 0.867E-04 0.363E-03 0.729E-01 -.103E+01 -.749E+03 0.164E+02 0.491E+01 0.776E+03 -.164E+02 -.402E+01 -.271E+02 0.619E-04 0.260E-04 0.185E-03 -.369E+02 0.126E+02 -.110E+04 0.587E+02 0.658E+01 0.113E+04 -.215E+02 -.191E+02 -.258E+02 0.119E-03 0.538E-05 0.330E-03 0.729E-01 -.103E+01 -.749E+03 0.164E+02 0.491E+01 0.776E+03 -.164E+02 -.402E+01 -.271E+02 0.619E-04 0.260E-04 0.185E-03 -.369E+02 0.126E+02 -.110E+04 0.587E+02 0.658E+01 0.113E+04 -.215E+02 -.191E+02 -.258E+02 0.119E-03 0.538E-05 0.330E-03 -.560E+02 -.346E+01 -.114E+04 0.947E+02 -.834E+01 0.113E+04 -.388E+02 0.120E+02 0.112E+02 0.129E-03 -.104E-03 0.384E-03 0.719E+01 -.911E+01 -.412E+03 -.610E+01 0.232E+02 0.439E+03 -.105E+01 -.141E+02 -.262E+02 0.245E-04 0.221E-05 0.168E-04 -.560E+02 -.346E+01 -.114E+04 0.947E+02 -.834E+01 0.113E+04 -.388E+02 0.120E+02 0.112E+02 0.129E-03 -.104E-03 0.384E-03 0.719E+01 -.911E+01 -.412E+03 -.610E+01 0.232E+02 0.439E+03 -.105E+01 -.141E+02 -.262E+02 0.245E-04 0.221E-05 0.168E-04 0.715E+01 -.570E+02 -.225E+02 -.882E+01 0.636E+02 0.271E+02 0.163E+01 -.664E+01 -.472E+01 0.642E-07 0.486E-05 -.261E-04 -.545E+00 0.131E+02 0.171E+03 0.244E+01 -.161E+02 -.175E+03 -.201E+01 0.308E+01 0.384E+01 -.125E-04 0.250E-04 0.104E-03 0.715E+01 -.570E+02 -.225E+02 -.882E+01 0.636E+02 0.271E+02 0.163E+01 -.664E+01 -.472E+01 0.642E-07 0.486E-05 -.261E-04 -.545E+00 0.131E+02 0.171E+03 0.244E+01 -.161E+02 -.175E+03 -.201E+01 0.308E+01 0.384E+01 -.125E-04 0.250E-04 0.104E-03 -.484E+02 0.261E+02 -.664E+01 0.546E+02 -.304E+02 0.101E+02 -.614E+01 0.424E+01 -.347E+01 0.328E-05 -.268E-05 -.240E-04 0.359E+02 -.205E+02 0.167E+03 -.407E+02 0.249E+02 -.172E+03 0.470E+01 -.426E+01 0.434E+01 -.211E-04 0.220E-04 0.575E-04 -.484E+02 0.261E+02 -.664E+01 0.546E+02 -.304E+02 0.101E+02 -.614E+01 0.424E+01 -.347E+01 0.328E-05 -.268E-05 -.240E-04 0.359E+02 -.205E+02 0.167E+03 -.407E+02 0.249E+02 -.172E+03 0.470E+01 -.426E+01 0.434E+01 -.211E-04 0.220E-04 0.575E-04 0.553E+02 0.364E+02 0.832E+02 -.608E+02 -.394E+02 -.881E+02 0.558E+01 0.321E+01 0.496E+01 -.323E-05 0.638E-05 -.420E-05 -.355E+02 -.226E+02 0.113E+03 0.415E+02 0.263E+02 -.112E+03 -.612E+01 -.382E+01 -.779E+00 0.438E-04 0.186E-04 0.654E-04 0.553E+02 0.364E+02 0.832E+02 -.608E+02 -.394E+02 -.881E+02 0.558E+01 0.321E+01 0.496E+01 -.323E-05 0.638E-05 -.420E-05 -.355E+02 -.226E+02 0.113E+03 0.415E+02 0.263E+02 -.112E+03 -.612E+01 -.382E+01 -.779E+00 0.438E-04 0.186E-04 0.654E-04 0.196E+02 -.623E+02 0.772E+01 -.219E+02 0.704E+02 -.667E+01 0.218E+01 -.793E+01 -.105E+01 -.591E-05 0.817E-05 -.298E-04 -.129E+02 0.269E+02 0.191E+03 0.140E+02 -.327E+02 -.196E+03 -.102E+01 0.589E+01 0.435E+01 0.117E-04 -.231E-04 0.410E-04 0.196E+02 -.623E+02 0.772E+01 -.219E+02 0.704E+02 -.667E+01 0.218E+01 -.793E+01 -.105E+01 -.591E-05 0.817E-05 -.298E-04 -.129E+02 0.269E+02 0.191E+03 0.140E+02 -.327E+02 -.196E+03 -.102E+01 0.589E+01 0.435E+01 0.117E-04 -.231E-04 0.410E-04 -.720E+02 -.122E+02 0.664E+02 0.797E+02 0.128E+02 -.687E+02 -.769E+01 -.543E+00 0.234E+01 -.626E-04 -.128E-04 0.304E-04 0.189E+01 -.412E+01 0.159E+03 -.521E+01 0.472E+01 -.163E+03 0.339E+01 -.548E+00 0.470E+01 0.181E-04 -.402E-05 0.852E-04 -.720E+02 -.122E+02 0.664E+02 0.797E+02 0.128E+02 -.687E+02 -.769E+01 -.543E+00 0.234E+01 -.626E-04 -.128E-04 0.304E-04 0.189E+01 -.412E+01 0.159E+03 -.521E+01 0.472E+01 -.163E+03 0.339E+01 -.548E+00 0.470E+01 0.181E-04 -.402E-05 0.852E-04 0.264E+02 0.248E+02 0.778E+02 -.285E+02 -.286E+02 -.814E+02 0.206E+01 0.376E+01 0.354E+01 0.161E-04 0.145E-04 0.507E-04 -.605E+02 -.318E+02 0.114E+03 0.677E+02 0.355E+02 -.115E+03 -.707E+01 -.359E+01 0.178E+01 -.453E-04 -.180E-04 0.585E-04 0.264E+02 0.248E+02 0.778E+02 -.285E+02 -.286E+02 -.814E+02 0.206E+01 0.376E+01 0.354E+01 0.161E-04 0.145E-04 0.507E-04 -.605E+02 -.318E+02 0.114E+03 0.677E+02 0.355E+02 -.115E+03 -.707E+01 -.359E+01 0.178E+01 -.453E-04 -.180E-04 0.585E-04 0.140E+01 -.174E+02 -.504E+02 -.249E+01 0.215E+02 0.450E+02 0.111E+01 -.405E+01 0.540E+01 -.723E-06 -.774E-05 0.223E-04 0.224E+02 0.593E+02 -.139E+03 -.231E+02 -.662E+02 0.136E+03 0.732E+00 0.695E+01 0.308E+01 0.732E-05 0.368E-04 0.562E-04 0.140E+01 -.174E+02 -.504E+02 -.249E+01 0.215E+02 0.450E+02 0.111E+01 -.405E+01 0.540E+01 -.723E-06 -.774E-05 0.223E-04 0.224E+02 0.593E+02 -.139E+03 -.231E+02 -.662E+02 0.136E+03 0.732E+00 0.695E+01 0.308E+01 0.732E-05 0.368E-04 0.562E-04 -.481E+02 0.170E+02 -.106E+03 0.542E+02 -.213E+02 0.105E+03 -.602E+01 0.422E+01 0.170E+01 -.195E-04 0.370E-05 0.252E-04 -.455E+02 -.207E+02 -.148E+03 0.518E+02 0.231E+02 0.145E+03 -.615E+01 -.242E+01 0.320E+01 -.334E-04 -.130E-04 0.535E-04 -.481E+02 0.170E+02 -.106E+03 0.542E+02 -.213E+02 0.105E+03 -.602E+01 0.422E+01 0.170E+01 -.195E-04 0.370E-05 0.252E-04 -.455E+02 -.207E+02 -.148E+03 0.518E+02 0.231E+02 0.145E+03 -.615E+01 -.242E+01 0.320E+01 -.334E-04 -.130E-04 0.535E-04 0.470E+02 0.165E+02 -.104E+03 -.531E+02 -.208E+02 0.102E+03 0.604E+01 0.425E+01 0.133E+01 -.148E-04 -.151E-04 0.129E-04 0.515E+02 -.179E+02 -.148E+03 -.583E+02 0.203E+02 0.144E+03 0.656E+01 -.230E+01 0.347E+01 0.338E-04 -.224E-04 0.484E-04 0.470E+02 0.165E+02 -.104E+03 -.531E+02 -.208E+02 0.102E+03 0.604E+01 0.425E+01 0.133E+01 -.148E-04 -.151E-04 0.129E-04 0.515E+02 -.179E+02 -.148E+03 -.583E+02 0.203E+02 0.144E+03 0.656E+01 -.230E+01 0.347E+01 0.338E-04 -.224E-04 0.484E-04 -.399E+01 -.135E+02 -.378E+02 0.526E+01 0.174E+02 0.321E+02 -.130E+01 -.380E+01 0.566E+01 0.846E-05 0.205E-04 -.134E-04 -.136E+02 0.695E+02 -.163E+03 0.139E+02 -.774E+02 0.161E+03 -.226E+00 0.774E+01 0.167E+01 -.639E-05 0.268E-04 0.465E-04 -.399E+01 -.135E+02 -.378E+02 0.526E+01 0.174E+02 0.321E+02 -.130E+01 -.380E+01 0.566E+01 0.846E-05 0.205E-04 -.134E-04 -.136E+02 0.695E+02 -.163E+03 0.139E+02 -.774E+02 0.161E+03 -.226E+00 0.774E+01 0.167E+01 -.639E-05 0.268E-04 0.465E-04 0.271E+02 -.718E+02 -.182E+03 -.301E+02 0.788E+02 0.181E+03 0.306E+01 -.740E+01 0.127E+01 0.405E-04 -.644E-04 0.262E-04 0.400E+02 0.105E+02 -.880E+00 -.467E+02 -.120E+02 -.358E+01 0.663E+01 0.150E+01 0.443E+01 -.153E-04 -.578E-05 -.303E-04 0.271E+02 -.718E+02 -.182E+03 -.301E+02 0.788E+02 0.181E+03 0.306E+01 -.740E+01 0.127E+01 0.405E-04 -.644E-04 0.262E-04 0.400E+02 0.105E+02 -.880E+00 -.467E+02 -.120E+02 -.358E+01 0.663E+01 0.150E+01 0.443E+01 -.153E-04 -.578E-05 -.303E-04 0.498E+02 0.380E+02 -.240E+03 -.547E+02 -.422E+02 0.246E+03 0.498E+01 0.427E+01 -.513E+01 0.818E-04 0.411E-04 -.923E-04 -.327E+02 0.195E+02 -.102E+02 0.391E+02 -.220E+02 0.631E+01 -.632E+01 0.257E+01 0.383E+01 0.201E-04 -.572E-05 -.275E-04 0.498E+02 0.380E+02 -.240E+03 -.547E+02 -.422E+02 0.246E+03 0.498E+01 0.427E+01 -.513E+01 0.818E-04 0.411E-04 -.923E-04 -.327E+02 0.195E+02 -.102E+02 0.391E+02 -.220E+02 0.631E+01 -.632E+01 0.257E+01 0.383E+01 0.201E-04 -.572E-05 -.275E-04 ----------------------------------------------------------------------------------------------- 0.563E+01 0.124E+02 0.194E+03 0.547E-12 0.821E-12 0.330E-11 -.564E+01 -.124E+02 -.194E+03 0.128E-02 -.934E-03 0.902E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04770 -0.18946 15.18666 0.034878 -0.000560 -0.031194 3.55753 4.76083 15.18666 0.034878 -0.000560 -0.031194 6.78456 9.18722 21.22828 -0.011905 -0.050588 0.031741 3.17933 4.23693 21.22828 -0.011905 -0.050588 0.031741 3.16784 8.15750 18.98967 0.042309 0.271618 0.186551 4.07197 1.43884 12.80923 -0.065847 -0.722415 -0.298787 6.77308 3.20720 18.98967 0.042309 0.271618 0.186551 0.46673 6.38913 12.80923 -0.065847 -0.722415 -0.298787 0.79747 2.39137 18.85366 0.141439 -0.007164 -0.052891 6.59159 7.22985 12.26372 0.122841 -0.140462 0.021302 4.40270 7.34166 18.85366 0.141439 -0.007164 -0.052891 2.98635 2.27955 12.26372 0.122841 -0.140462 0.021302 3.14833 8.66442 20.48526 0.024692 -0.006700 -0.144948 4.26719 0.15918 12.11652 -0.064646 0.485522 0.407268 6.75357 3.71412 20.48526 0.024692 -0.006700 -0.144948 0.66195 5.10948 12.11652 -0.064646 0.485522 0.407268 3.16744 9.34441 18.16466 0.031157 -0.044834 0.033841 3.69753 1.08989 14.28433 0.015460 -0.026866 -0.080999 6.77267 4.39411 18.16466 0.031157 -0.044834 0.033841 0.09230 6.04019 14.28433 0.015460 -0.026866 -0.080999 1.99066 7.28682 18.80539 -0.181412 -0.065430 -0.063404 5.34217 2.24142 12.86202 0.096623 0.054504 0.026331 5.59590 2.33653 18.80539 -0.181412 -0.065430 -0.063404 1.73693 7.19171 12.86202 0.096623 0.054504 0.026331 1.27092 0.63295 16.61899 -0.067386 0.108245 0.067668 5.67411 8.66320 14.12620 0.078877 -0.026911 -0.099385 4.87616 5.58325 16.61899 -0.067386 0.108245 0.067668 2.06887 3.71291 14.12620 0.078877 -0.026911 -0.099385 1.91021 4.96491 16.56948 0.001367 -0.247938 -0.144359 5.02946 4.64828 13.87021 0.195238 0.104183 -0.009445 5.51545 0.01462 16.56948 0.001367 -0.247938 -0.144359 1.42422 9.59857 13.87021 0.195238 0.104183 -0.009445 0.70801 7.79440 15.97683 -0.037319 0.116783 0.137335 6.90843 1.88609 14.80587 -0.168420 -0.141646 0.095022 4.31324 2.84411 15.97683 -0.037319 0.116783 0.137335 3.30319 6.83639 14.80587 -0.168420 -0.141646 0.095022 1.15062 0.61747 20.73608 -0.049621 -0.118666 -0.004410 1.07405 7.82884 21.91530 -0.157738 -0.022751 0.111243 4.75585 5.56777 20.73608 -0.049621 -0.118666 -0.004410 4.67928 2.87854 21.91530 -0.157738 -0.022751 0.111243 1.57291 5.49468 20.59131 0.065338 -0.147434 0.119573 1.66070 3.00251 22.03434 0.261182 0.068086 0.144410 5.17815 0.54439 20.59131 0.065338 -0.147434 0.119573 5.26594 7.95280 22.03434 0.261182 0.068086 0.144410 2.95250 5.31307 23.09537 -0.078867 0.186180 -0.131228 3.22827 3.39861 19.39544 0.037512 0.018711 0.038880 6.55773 0.36278 23.09537 -0.078867 0.186180 -0.131228 6.83350 8.34890 19.39544 0.037512 0.018711 0.038880 1.09352 1.40417 17.18822 -0.062323 -0.057207 -0.105886 6.08094 8.05550 13.36835 -0.104794 0.075680 0.146764 4.69875 6.35446 17.18822 -0.062323 -0.057207 -0.105886 2.47571 3.10521 13.36835 -0.104794 0.075680 0.146764 1.99680 0.14207 17.05034 0.022069 -0.076546 0.016051 5.07276 9.22135 13.56605 -0.041341 0.100922 -0.179719 5.60204 5.09236 17.05034 0.022069 -0.076546 0.016051 1.46753 4.27105 13.56605 -0.041341 0.100922 -0.179719 1.22269 4.59370 15.97010 0.086563 0.141326 0.097788 5.88370 5.16304 13.97121 -0.202898 -0.123072 0.011876 4.82792 9.54400 15.97010 0.086563 0.141326 0.097788 2.27847 0.21275 13.97121 -0.202898 -0.123072 0.011876 1.64052 5.89797 16.68019 -0.083484 0.148940 -0.015969 5.18288 3.84659 13.29325 0.016737 0.082282 0.031414 5.24575 0.94768 16.68019 -0.083484 0.148940 -0.015969 1.57765 8.79689 13.29325 0.016737 0.082282 0.031414 1.64554 7.85677 15.68744 0.032248 0.027631 -0.015132 6.30647 1.99319 13.96691 0.060853 0.055558 -0.009662 5.25078 2.90647 15.68744 0.032248 0.027631 -0.015132 2.70123 6.94348 13.96691 0.060853 0.055558 -0.009662 0.35599 7.08848 15.29083 -0.045590 -0.027241 -0.059956 0.54881 2.31967 14.57939 0.103157 0.098459 -0.081388 3.96123 2.13818 15.29083 -0.045590 -0.027241 -0.059956 4.15404 7.26996 14.57939 0.103157 0.098459 -0.081388 0.99171 1.21594 19.93214 0.012912 0.025887 0.052124 0.98702 6.92827 21.50270 -0.014420 0.011414 -0.020655 4.59694 6.16624 19.93214 0.012912 0.025887 0.052124 4.59225 1.97797 21.50270 -0.014420 0.011414 -0.020655 1.94123 0.05967 20.49960 0.000093 0.006444 0.079644 1.90753 8.14826 21.46500 0.104312 0.035342 -0.056491 5.54647 5.00997 20.49960 0.000093 0.006444 0.079644 5.51277 3.19796 21.46500 0.104312 0.035342 -0.056491 0.77522 4.92947 20.40311 -0.020821 0.036867 0.000495 0.82762 3.28430 21.58206 -0.251191 -0.001099 -0.168390 4.38045 -0.02083 20.40311 -0.020821 0.036867 0.000495 4.43286 8.23459 21.58206 -0.251191 -0.001099 -0.168390 1.75384 6.05002 19.76629 -0.013274 0.076310 -0.060187 1.68211 2.04092 21.81316 0.023192 -0.103225 -0.076059 5.35908 1.09972 19.76629 -0.013274 0.076310 -0.060187 5.28735 6.99122 21.81316 0.023192 -0.103225 -0.076059 2.55759 6.20274 22.95052 0.045631 -0.308820 0.177619 2.43033 3.21087 18.85423 -0.055626 0.011227 -0.005796 6.16283 1.25245 22.95052 0.045631 -0.308820 0.177619 6.03557 8.16116 18.85423 -0.055626 0.011227 -0.005796 -1.25814 -0.11578 23.69464 0.104080 0.099837 -0.095958 0.41964 8.01938 18.90995 0.018164 0.019617 -0.022643 2.34710 4.83451 23.69464 0.104080 0.099837 -0.095958 4.02488 3.06909 18.90995 0.018164 0.019617 -0.022643 ----------------------------------------------------------------------------------- total drift: 0.000239 0.000423 0.001606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8871706769 eV energy without entropy= -504.8871706769 energy(sigma->0) = -504.88717068 d Force =-0.9796760E-02[-0.411E-01, 0.215E-01] d Energy =-0.8648869E-02-0.115E-02 d Force =-0.2622079E+03[-0.260E+03,-0.265E+03] d Ewald =-0.2622036E+03-0.429E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1783314E+00 (-0.9399179E+01) number of electron 320.0000004 magnetization augmentation part 24.2763112 magnetization free energy = -0.499290739891E+03 energy without entropy= -0.499290739891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2103298E+00 (-0.2250513E+00) number of electron 320.0000004 magnetization augmentation part 24.2971834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 0.9027 free energy = -0.499501069701E+03 energy without entropy= -0.499501069701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9861982E-02 (-0.4602786E-02) number of electron 320.0000004 magnetization augmentation part 24.2763212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 1.0285 1.5845 free energy = -0.499491207719E+03 energy without entropy= -0.499491207719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1275971E-02 (-0.2989574E-02) number of electron 320.0000004 magnetization augmentation part 24.2707549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 1.7970 1.0633 1.0633 free energy = -0.499489931747E+03 energy without entropy= -0.499489931747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5615666E-04 (-0.6136262E-03) number of electron 320.0000004 magnetization augmentation part 24.2740024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.3251 0.9620 1.0305 1.0305 free energy = -0.499489875591E+03 energy without entropy= -0.499489875591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1820178E-03 (-0.8495564E-04) number of electron 320.0000004 magnetization augmentation part 24.2733007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.4511 1.3954 1.0289 1.0204 1.0204 free energy = -0.499490057609E+03 energy without entropy= -0.499490057609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5737984E-04 (-0.1429182E-04) number of electron 320.0000004 magnetization augmentation part 24.2733317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 2.6422 1.9909 0.9632 0.9632 1.1199 0.8995 free energy = -0.499490114988E+03 energy without entropy= -0.499490114988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5177590E-04 (-0.3181574E-05) number of electron 320.0000004 magnetization augmentation part 24.2732774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.5693 1.8781 1.2964 0.9812 0.9812 0.9429 0.9429 free energy = -0.499490166764E+03 energy without entropy= -0.499490166764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2497301E-04 (-0.4516103E-06) number of electron 320.0000004 magnetization augmentation part 24.2732639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 2.5929 2.2623 1.7132 0.9715 0.9715 1.1985 0.9324 0.9324 free energy = -0.499490191737E+03 energy without entropy= -0.499490191737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5086614E-04 (-0.5388344E-06) number of electron 320.0000004 magnetization augmentation part 24.2733191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.6142 2.3097 1.7361 0.9436 0.9436 1.1228 0.9573 0.9573 0.8327 free energy = -0.499490242604E+03 energy without entropy= -0.499490242604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1537296E-04 (-0.1866662E-06) number of electron 320.0000004 magnetization augmentation part 24.2733377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 2.6719 2.5619 1.4743 1.4743 0.9865 0.9865 1.1455 1.1455 0.8639 0.7527 free energy = -0.499490257976E+03 energy without entropy= -0.499490257976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3212866E-04 (-0.2879757E-06) number of electron 320.0000004 magnetization augmentation part 24.2733094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 3.1226 2.5144 1.6778 1.6778 1.0502 1.0502 0.9208 0.9208 0.9861 0.9490 0.7299 free energy = -0.499490290105E+03 energy without entropy= -0.499490290105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1456920E-04 (-0.9058878E-07) number of electron 320.0000004 magnetization augmentation part 24.2733156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 3.4233 2.5164 1.8038 1.8038 1.1909 1.1909 0.9785 0.9785 1.0629 0.9420 0.8734 0.7314 free energy = -0.499490304674E+03 energy without entropy= -0.499490304674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1845242E-04 (-0.1637579E-06) number of electron 320.0000004 magnetization augmentation part 24.2733112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 5.0789 2.5813 2.5152 1.5056 1.5056 1.0624 1.0624 0.9730 0.9730 0.9491 0.9491 0.8619 0.7303 free energy = -0.499490323127E+03 energy without entropy= -0.499490323127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1305269E-04 (-0.7052062E-07) number of electron 320.0000004 magnetization augmentation part 24.2732974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 5.5128 2.6471 2.4256 1.5398 1.5398 1.0665 1.0665 0.9962 0.9962 1.0262 1.0262 0.8633 0.8633 0.7322 free energy = -0.499490336179E+03 energy without entropy= -0.499490336179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 458( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4154492E-05 (-0.2147029E-07) number of electron 320.0000004 magnetization augmentation part 24.2732974 magnetization free energy = -0.499490340334E+03 energy without entropy= -0.499490340334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7190 2 -41.7190 3 -44.7788 4 -44.7788 5-100.1462 6 -96.3869 7-100.1462 8 -96.3869 9 -79.9185 10 -76.0097 11 -79.9185 12 -76.0097 13 -80.2340 14 -75.7276 15 -80.2340 16 -75.7276 17 -79.4782 18 -76.3918 19 -79.4782 20 -76.3918 21 -79.8531 22 -76.2756 23 -79.8531 24 -76.2756 25 -78.5187 26 -77.1335 27 -78.5187 28 -77.1335 29 -78.5999 30 -76.7736 31 -78.5999 32 -76.7736 33 -77.5461 34 -77.4048 35 -77.5461 36 -77.4048 37 -80.8088 38 -80.7087 39 -80.8088 40 -80.7087 41 -80.7502 42 -80.7418 43 -80.7502 44 -80.7418 45 -81.4578 46 -79.9999 47 -81.4578 48 -79.9999 49 -42.4917 50 -39.4610 51 -42.4917 52 -39.4610 53 -42.2701 54 -40.5536 55 -42.2701 56 -40.5536 57 -42.2307 58 -40.0722 59 -42.2307 60 -40.0722 61 -42.2606 62 -39.9677 63 -42.2606 64 -39.9677 65 -41.4723 66 -39.8573 67 -41.4723 68 -39.8573 69 -39.9723 70 -41.1206 71 -39.9723 72 -41.1206 73 -43.6690 74 -44.1904 75 -43.6690 76 -44.1904 77 -44.2102 78 -44.0579 79 -44.2102 80 -44.0579 81 -44.1514 82 -44.2243 83 -44.1514 84 -44.2243 85 -43.5681 86 -44.2336 87 -43.5681 88 -44.2336 89 -45.1608 90 -43.4408 91 -45.1608 92 -43.4408 93 -45.2310 94 -43.2950 95 -45.2310 96 -43.2950 E-fermi : -1.9867 XC(G=0): -4.2244 alpha+bet : -3.1374 Fermi energy: -1.9867333439 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6181 2.00000 2 -28.5997 2.00000 3 -26.1406 2.00000 4 -26.1178 2.00000 5 -25.7446 2.00000 6 -25.6606 2.00000 7 -25.5657 2.00000 8 -25.5065 2.00000 9 -25.4942 2.00000 10 -25.2731 2.00000 11 -25.1373 2.00000 12 -25.1072 2.00000 13 -24.8087 2.00000 14 -24.7857 2.00000 15 -24.7094 2.00000 16 -24.7035 2.00000 17 -24.4749 2.00000 18 -24.4548 2.00000 19 -24.4398 2.00000 20 -24.4073 2.00000 21 -24.1899 2.00000 22 -24.0983 2.00000 23 -23.3575 2.00000 24 -23.3347 2.00000 25 -23.2466 2.00000 26 -23.2460 2.00000 27 -22.2115 2.00000 28 -22.2093 2.00000 29 -21.9394 2.00000 30 -21.9394 2.00000 31 -21.7509 2.00000 32 -21.6413 2.00000 33 -21.4753 2.00000 34 -21.3400 2.00000 35 -20.7276 2.00000 36 -20.6288 2.00000 37 -20.5828 2.00000 38 -20.5777 2.00000 39 -20.4034 2.00000 40 -20.3669 2.00000 41 -14.9079 2.00000 42 -14.5322 2.00000 43 -14.0158 2.00000 44 -13.9405 2.00000 45 -13.8761 2.00000 46 -13.7980 2.00000 47 -13.5365 2.00000 48 -13.2563 2.00000 49 -12.9743 2.00000 50 -12.9142 2.00000 51 -12.8749 2.00000 52 -12.8550 2.00000 53 -12.6801 2.00000 54 -12.6606 2.00000 55 -12.0618 2.00000 56 -11.9239 2.00000 57 -11.8872 2.00000 58 -11.6965 2.00000 59 -11.6563 2.00000 60 -11.2968 2.00000 61 -11.2069 2.00000 62 -11.1565 2.00000 63 -11.1385 2.00000 64 -11.0414 2.00000 65 -10.9649 2.00000 66 -10.9411 2.00000 67 -10.7887 2.00000 68 -10.6765 2.00000 69 -10.5647 2.00000 70 -10.5387 2.00000 71 -10.3764 2.00000 72 -10.3655 2.00000 73 -10.2685 2.00000 74 -10.1868 2.00000 75 -10.1865 2.00000 76 -10.0511 2.00000 77 -10.0330 2.00000 78 -9.8637 2.00000 79 -9.8285 2.00000 80 -9.8191 2.00000 81 -9.6899 2.00000 82 -9.6765 2.00000 83 -9.5564 2.00000 84 -9.4495 2.00000 85 -9.2385 2.00000 86 -8.9202 2.00000 87 -8.9096 2.00000 88 -8.6891 2.00000 89 -8.5839 2.00000 90 -8.5493 2.00000 91 -8.4899 2.00000 92 -8.4192 2.00000 93 -8.3948 2.00000 94 -8.3778 2.00000 95 -8.2888 2.00000 96 -8.2596 2.00000 97 -8.1943 2.00000 98 -8.1718 2.00000 99 -8.0657 2.00000 100 -8.0416 2.00000 101 -8.0306 2.00000 102 -7.9726 2.00000 103 -7.9701 2.00000 104 -7.9396 2.00000 105 -7.8976 2.00000 106 -7.8839 2.00000 107 -7.8185 2.00000 108 -7.8064 2.00000 109 -7.7626 2.00000 110 -7.6246 2.00000 111 -7.6057 2.00000 112 -7.5956 2.00000 113 -7.5615 2.00000 114 -7.4671 2.00000 115 -7.3955 2.00000 116 -7.2209 2.00000 117 -7.0553 2.00000 118 -6.9291 2.00000 119 -6.9211 2.00000 120 -6.8515 2.00000 121 -6.8027 2.00000 122 -6.7606 2.00000 123 -6.6658 2.00000 124 -6.6532 2.00000 125 -6.4571 2.00000 126 -6.4518 2.00000 127 -6.3270 2.00000 128 -6.2983 2.00000 129 -6.2550 2.00000 130 -6.2508 2.00000 131 -6.1158 2.00000 132 -6.0599 2.00000 133 -5.5352 2.00000 134 -5.4660 2.00000 135 -5.3609 2.00000 136 -5.2784 2.00000 137 -5.1925 2.00000 138 -5.0964 2.00000 139 -5.0214 2.00000 140 -4.8146 2.00000 141 -4.6883 2.00000 142 -4.6609 2.00000 143 -4.5518 2.00000 144 -4.4583 2.00000 145 -4.4560 2.00000 146 -4.4017 2.00000 147 -4.1574 2.00000 148 -4.1452 2.00000 149 -4.1311 2.00000 150 -4.0927 2.00000 151 -4.0079 2.00000 152 -3.9846 2.00000 153 -3.6721 2.00000 154 -3.5819 2.00000 155 -2.7188 2.00000 156 -2.6789 2.00000 157 -2.5628 2.00000 158 -2.4549 2.00000 159 -2.2960 2.00000 160 -2.2948 2.00000 161 -1.3629 0.00000 162 -0.0365 0.00000 163 0.1576 0.00000 164 0.5622 0.00000 165 1.1514 0.00000 166 1.3737 0.00000 167 1.8487 0.00000 168 1.8507 0.00000 169 1.9430 0.00000 170 2.0427 0.00000 171 2.1257 0.00000 172 2.3138 0.00000 173 2.4710 0.00000 174 2.4781 0.00000 175 2.6069 0.00000 176 2.7975 0.00000 177 2.8649 0.00000 178 2.8841 0.00000 179 2.9270 0.00000 180 3.0512 0.00000 181 3.0590 0.00000 182 3.1889 0.00000 183 3.2529 0.00000 184 3.3541 0.00000 185 3.3621 0.00000 186 3.4937 0.00000 187 3.6266 0.00000 188 3.7985 0.00000 189 3.7997 0.00000 190 3.8503 0.00000 191 3.8658 0.00000 192 4.0300 0.00000 193 4.0996 0.00000 194 4.1150 0.00000 195 4.2196 0.00000 196 4.2282 0.00000 197 4.2571 0.00000 198 4.4397 0.00000 199 4.4645 0.00000 200 4.5845 0.00000 201 4.8168 0.00000 202 4.9683 0.00000 203 5.0333 0.00000 204 5.1151 0.00000 205 5.1171 0.00000 206 5.1288 0.00000 207 5.2397 0.00000 208 5.2643 0.00000 209 5.3231 0.00000 210 5.3469 0.00000 211 5.3892 0.00000 212 5.4425 0.00000 213 5.4972 0.00000 214 5.5214 0.00000 215 5.5920 0.00000 216 5.6059 0.00000 217 5.6720 0.00000 218 5.7497 0.00000 219 5.7587 0.00000 220 5.7860 0.00000 221 5.8049 0.00000 222 5.8858 0.00000 223 6.0137 0.00000 224 6.0321 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6115 2.00000 2 -28.6023 2.00000 3 -26.1336 2.00000 4 -26.1221 2.00000 5 -25.7321 2.00000 6 -25.6938 2.00000 7 -25.5444 2.00000 8 -25.5103 2.00000 9 -25.4533 2.00000 10 -25.3375 2.00000 11 -25.1394 2.00000 12 -25.1238 2.00000 13 -24.8022 2.00000 14 -24.7907 2.00000 15 -24.7574 2.00000 16 -24.7459 2.00000 17 -24.5274 2.00000 18 -24.5096 2.00000 19 -24.3087 2.00000 20 -24.2939 2.00000 21 -24.1687 2.00000 22 -24.1076 2.00000 23 -23.3530 2.00000 24 -23.3415 2.00000 25 -23.2464 2.00000 26 -23.2461 2.00000 27 -22.2071 2.00000 28 -22.2065 2.00000 29 -21.9803 2.00000 30 -21.9761 2.00000 31 -21.6966 2.00000 32 -21.6420 2.00000 33 -21.4271 2.00000 34 -21.3619 2.00000 35 -20.7021 2.00000 36 -20.6320 2.00000 37 -20.6095 2.00000 38 -20.5806 2.00000 39 -20.3959 2.00000 40 -20.3777 2.00000 41 -14.8751 2.00000 42 -14.7040 2.00000 43 -14.0058 2.00000 44 -13.9597 2.00000 45 -13.8750 2.00000 46 -13.8328 2.00000 47 -13.4040 2.00000 48 -13.3113 2.00000 49 -13.1454 2.00000 50 -13.1291 2.00000 51 -12.8675 2.00000 52 -12.8455 2.00000 53 -12.6163 2.00000 54 -12.5542 2.00000 55 -12.0046 2.00000 56 -11.9949 2.00000 57 -11.6626 2.00000 58 -11.5623 2.00000 59 -11.5475 2.00000 60 -11.3428 2.00000 61 -11.1819 2.00000 62 -11.1538 2.00000 63 -11.1298 2.00000 64 -11.0382 2.00000 65 -10.9873 2.00000 66 -10.9644 2.00000 67 -10.8128 2.00000 68 -10.6733 2.00000 69 -10.5117 2.00000 70 -10.4893 2.00000 71 -10.3075 2.00000 72 -10.3064 2.00000 73 -10.1894 2.00000 74 -10.1664 2.00000 75 -10.1621 2.00000 76 -10.1092 2.00000 77 -10.0968 2.00000 78 -9.9970 2.00000 79 -9.7944 2.00000 80 -9.7807 2.00000 81 -9.6978 2.00000 82 -9.6647 2.00000 83 -9.5166 2.00000 84 -9.4628 2.00000 85 -9.2010 2.00000 86 -9.0145 2.00000 87 -8.8710 2.00000 88 -8.7360 2.00000 89 -8.6319 2.00000 90 -8.5828 2.00000 91 -8.4166 2.00000 92 -8.3863 2.00000 93 -8.3701 2.00000 94 -8.3440 2.00000 95 -8.2735 2.00000 96 -8.2723 2.00000 97 -8.2205 2.00000 98 -8.1430 2.00000 99 -8.0977 2.00000 100 -8.0821 2.00000 101 -8.0635 2.00000 102 -8.0370 2.00000 103 -8.0334 2.00000 104 -8.0038 2.00000 105 -7.9130 2.00000 106 -7.8489 2.00000 107 -7.8147 2.00000 108 -7.7316 2.00000 109 -7.6888 2.00000 110 -7.6823 2.00000 111 -7.6254 2.00000 112 -7.6238 2.00000 113 -7.5777 2.00000 114 -7.5594 2.00000 115 -7.3809 2.00000 116 -7.2908 2.00000 117 -6.9980 2.00000 118 -6.9879 2.00000 119 -6.8879 2.00000 120 -6.8241 2.00000 121 -6.8088 2.00000 122 -6.7837 2.00000 123 -6.6008 2.00000 124 -6.5797 2.00000 125 -6.4711 2.00000 126 -6.4427 2.00000 127 -6.3880 2.00000 128 -6.3138 2.00000 129 -6.2699 2.00000 130 -6.2477 2.00000 131 -6.1699 2.00000 132 -6.1488 2.00000 133 -5.5586 2.00000 134 -5.5148 2.00000 135 -5.3505 2.00000 136 -5.2902 2.00000 137 -5.1289 2.00000 138 -5.0874 2.00000 139 -4.9603 2.00000 140 -4.8770 2.00000 141 -4.6839 2.00000 142 -4.6689 2.00000 143 -4.5331 2.00000 144 -4.5053 2.00000 145 -4.4631 2.00000 146 -4.4352 2.00000 147 -4.1955 2.00000 148 -4.1896 2.00000 149 -4.0871 2.00000 150 -4.0416 2.00000 151 -4.0070 2.00000 152 -4.0024 2.00000 153 -3.6447 2.00000 154 -3.5980 2.00000 155 -2.6965 2.00000 156 -2.6784 2.00000 157 -2.5355 2.00000 158 -2.4814 2.00000 159 -2.3013 2.00000 160 -2.3012 2.00000 161 -0.9776 0.00000 162 -0.1929 0.00000 163 0.4931 0.00000 164 0.6466 0.00000 165 0.8945 0.00000 166 1.3772 0.00000 167 1.5550 0.00000 168 1.7184 0.00000 169 1.8838 0.00000 170 2.1105 0.00000 171 2.2039 0.00000 172 2.3667 0.00000 173 2.4739 0.00000 174 2.5545 0.00000 175 2.6014 0.00000 176 2.6912 0.00000 177 2.8250 0.00000 178 2.9668 0.00000 179 3.0220 0.00000 180 3.0987 0.00000 181 3.1249 0.00000 182 3.1681 0.00000 183 3.3339 0.00000 184 3.3548 0.00000 185 3.4291 0.00000 186 3.5134 0.00000 187 3.5307 0.00000 188 3.5654 0.00000 189 3.7317 0.00000 190 3.8948 0.00000 191 4.0110 0.00000 192 4.0534 0.00000 193 4.1924 0.00000 194 4.2792 0.00000 195 4.3055 0.00000 196 4.4013 0.00000 197 4.4234 0.00000 198 4.4549 0.00000 199 4.5771 0.00000 200 4.6366 0.00000 201 4.6989 0.00000 202 4.8006 0.00000 203 4.8672 0.00000 204 4.9784 0.00000 205 5.0026 0.00000 206 5.1044 0.00000 207 5.1505 0.00000 208 5.2167 0.00000 209 5.2496 0.00000 210 5.2946 0.00000 211 5.3363 0.00000 212 5.3813 0.00000 213 5.5005 0.00000 214 5.5184 0.00000 215 5.6448 0.00000 216 5.6482 0.00000 217 5.7387 0.00000 218 5.7915 0.00000 219 5.8115 0.00000 220 5.8188 0.00000 221 5.8630 0.00000 222 5.8840 0.00000 223 5.9631 0.00000 224 6.0237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6090 2.00000 2 -28.6090 2.00000 3 -26.1286 2.00000 4 -26.1286 2.00000 5 -25.6993 2.00000 6 -25.6993 2.00000 7 -25.5941 2.00000 8 -25.5941 2.00000 9 -25.2947 2.00000 10 -25.2947 2.00000 11 -25.1629 2.00000 12 -25.1629 2.00000 13 -24.7973 2.00000 14 -24.7973 2.00000 15 -24.7051 2.00000 16 -24.7051 2.00000 17 -24.4640 2.00000 18 -24.4640 2.00000 19 -24.4223 2.00000 20 -24.4223 2.00000 21 -24.1414 2.00000 22 -24.1414 2.00000 23 -23.3461 2.00000 24 -23.3461 2.00000 25 -23.2469 2.00000 26 -23.2469 2.00000 27 -22.2103 2.00000 28 -22.2103 2.00000 29 -21.9398 2.00000 30 -21.9398 2.00000 31 -21.6974 2.00000 32 -21.6974 2.00000 33 -21.4133 2.00000 34 -21.4133 2.00000 35 -20.6586 2.00000 36 -20.6586 2.00000 37 -20.5898 2.00000 38 -20.5898 2.00000 39 -20.3875 2.00000 40 -20.3875 2.00000 41 -14.7686 2.00000 42 -14.7686 2.00000 43 -13.9488 2.00000 44 -13.9488 2.00000 45 -13.6982 2.00000 46 -13.6982 2.00000 47 -13.5290 2.00000 48 -13.5290 2.00000 49 -12.9503 2.00000 50 -12.9503 2.00000 51 -12.8455 2.00000 52 -12.8455 2.00000 53 -12.7227 2.00000 54 -12.7227 2.00000 55 -11.9502 2.00000 56 -11.9502 2.00000 57 -11.7318 2.00000 58 -11.7318 2.00000 59 -11.5391 2.00000 60 -11.5391 2.00000 61 -11.1714 2.00000 62 -11.1714 2.00000 63 -11.0904 2.00000 64 -11.0904 2.00000 65 -10.9525 2.00000 66 -10.9525 2.00000 67 -10.7900 2.00000 68 -10.7900 2.00000 69 -10.5241 2.00000 70 -10.5241 2.00000 71 -10.3720 2.00000 72 -10.3720 2.00000 73 -10.2044 2.00000 74 -10.2044 2.00000 75 -10.1345 2.00000 76 -10.1345 2.00000 77 -9.8578 2.00000 78 -9.8578 2.00000 79 -9.8434 2.00000 80 -9.8434 2.00000 81 -9.7670 2.00000 82 -9.7670 2.00000 83 -9.4763 2.00000 84 -9.4763 2.00000 85 -9.1085 2.00000 86 -9.1085 2.00000 87 -8.7432 2.00000 88 -8.7432 2.00000 89 -8.5638 2.00000 90 -8.5638 2.00000 91 -8.4726 2.00000 92 -8.4726 2.00000 93 -8.3295 2.00000 94 -8.3295 2.00000 95 -8.3070 2.00000 96 -8.3070 2.00000 97 -8.1699 2.00000 98 -8.1699 2.00000 99 -8.0560 2.00000 100 -8.0560 2.00000 101 -8.0402 2.00000 102 -8.0402 2.00000 103 -7.9001 2.00000 104 -7.9001 2.00000 105 -7.8662 2.00000 106 -7.8662 2.00000 107 -7.8013 2.00000 108 -7.8013 2.00000 109 -7.7689 2.00000 110 -7.7689 2.00000 111 -7.5937 2.00000 112 -7.5937 2.00000 113 -7.5525 2.00000 114 -7.5525 2.00000 115 -7.3200 2.00000 116 -7.3200 2.00000 117 -7.0057 2.00000 118 -7.0057 2.00000 119 -6.9296 2.00000 120 -6.9296 2.00000 121 -6.7870 2.00000 122 -6.7870 2.00000 123 -6.5608 2.00000 124 -6.5608 2.00000 125 -6.4212 2.00000 126 -6.4212 2.00000 127 -6.3409 2.00000 128 -6.3409 2.00000 129 -6.2709 2.00000 130 -6.2709 2.00000 131 -6.0962 2.00000 132 -6.0962 2.00000 133 -5.4850 2.00000 134 -5.4850 2.00000 135 -5.3219 2.00000 136 -5.3219 2.00000 137 -5.1476 2.00000 138 -5.1476 2.00000 139 -4.9102 2.00000 140 -4.9102 2.00000 141 -4.6417 2.00000 142 -4.6417 2.00000 143 -4.5194 2.00000 144 -4.5194 2.00000 145 -4.4499 2.00000 146 -4.4499 2.00000 147 -4.1864 2.00000 148 -4.1864 2.00000 149 -4.0592 2.00000 150 -4.0592 2.00000 151 -4.0272 2.00000 152 -4.0272 2.00000 153 -3.6263 2.00000 154 -3.6263 2.00000 155 -2.6916 2.00000 156 -2.6916 2.00000 157 -2.5098 2.00000 158 -2.5098 2.00000 159 -2.3008 2.00000 160 -2.3008 2.00000 161 -0.8984 0.00000 162 -0.8984 0.00000 163 0.5534 0.00000 164 0.5534 0.00000 165 1.4112 0.00000 166 1.4112 0.00000 167 1.6552 0.00000 168 1.6552 0.00000 169 2.0085 0.00000 170 2.0085 0.00000 171 2.2764 0.00000 172 2.2764 0.00000 173 2.5994 0.00000 174 2.5994 0.00000 175 2.6231 0.00000 176 2.6231 0.00000 177 2.8743 0.00000 178 2.8743 0.00000 179 2.9894 0.00000 180 2.9894 0.00000 181 3.1070 0.00000 182 3.1070 0.00000 183 3.2564 0.00000 184 3.2564 0.00000 185 3.4333 0.00000 186 3.4333 0.00000 187 3.5860 0.00000 188 3.5860 0.00000 189 3.7988 0.00000 190 3.7988 0.00000 191 3.9278 0.00000 192 3.9278 0.00000 193 4.3096 0.00000 194 4.3096 0.00000 195 4.3827 0.00000 196 4.3827 0.00000 197 4.4379 0.00000 198 4.4379 0.00000 199 4.6032 0.00000 200 4.6032 0.00000 201 4.8233 0.00000 202 4.8233 0.00000 203 4.9002 0.00000 204 4.9002 0.00000 205 4.9691 0.00000 206 4.9691 0.00000 207 5.1727 0.00000 208 5.1727 0.00000 209 5.3096 0.00000 210 5.3096 0.00000 211 5.4287 0.00000 212 5.4287 0.00000 213 5.4910 0.00000 214 5.4910 0.00000 215 5.5808 0.00000 216 5.5808 0.00000 217 5.7522 0.00000 218 5.7522 0.00000 219 5.8639 0.00000 220 5.8639 0.00000 221 5.9573 0.00000 222 5.9573 0.00000 223 6.0525 0.00000 224 6.0525 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6073 2.00000 2 -28.6065 2.00000 3 -26.1277 2.00000 4 -26.1261 2.00000 5 -25.6936 2.00000 6 -25.6914 2.00000 7 -25.6111 2.00000 8 -25.6080 2.00000 9 -25.2903 2.00000 10 -25.2697 2.00000 11 -25.2068 2.00000 12 -25.1571 2.00000 13 -24.7984 2.00000 14 -24.7945 2.00000 15 -24.7718 2.00000 16 -24.7546 2.00000 17 -24.5244 2.00000 18 -24.5046 2.00000 19 -24.3024 2.00000 20 -24.2988 2.00000 21 -24.1367 2.00000 22 -24.1342 2.00000 23 -23.3506 2.00000 24 -23.3431 2.00000 25 -23.2496 2.00000 26 -23.2441 2.00000 27 -22.2077 2.00000 28 -22.2065 2.00000 29 -21.9829 2.00000 30 -21.9782 2.00000 31 -21.6991 2.00000 32 -21.6232 2.00000 33 -21.4279 2.00000 34 -21.3699 2.00000 35 -20.7088 2.00000 36 -20.6518 2.00000 37 -20.5888 2.00000 38 -20.5776 2.00000 39 -20.4004 2.00000 40 -20.3723 2.00000 41 -14.8094 2.00000 42 -14.8063 2.00000 43 -13.9576 2.00000 44 -13.9529 2.00000 45 -13.8043 2.00000 46 -13.7663 2.00000 47 -13.4872 2.00000 48 -13.4330 2.00000 49 -13.1491 2.00000 50 -13.1124 2.00000 51 -12.8800 2.00000 52 -12.8594 2.00000 53 -12.6190 2.00000 54 -12.5634 2.00000 55 -11.9169 2.00000 56 -11.8241 2.00000 57 -11.7246 2.00000 58 -11.7243 2.00000 59 -11.5140 2.00000 60 -11.3355 2.00000 61 -11.2129 2.00000 62 -11.1312 2.00000 63 -11.0966 2.00000 64 -11.0814 2.00000 65 -10.9874 2.00000 66 -10.9390 2.00000 67 -10.8384 2.00000 68 -10.6993 2.00000 69 -10.5629 2.00000 70 -10.3705 2.00000 71 -10.3522 2.00000 72 -10.2156 2.00000 73 -10.1823 2.00000 74 -10.1767 2.00000 75 -10.1591 2.00000 76 -10.1505 2.00000 77 -10.0378 2.00000 78 -10.0059 2.00000 79 -9.7846 2.00000 80 -9.7730 2.00000 81 -9.7531 2.00000 82 -9.7124 2.00000 83 -9.5136 2.00000 84 -9.4012 2.00000 85 -9.1820 2.00000 86 -9.1698 2.00000 87 -8.7885 2.00000 88 -8.7824 2.00000 89 -8.6712 2.00000 90 -8.6057 2.00000 91 -8.3994 2.00000 92 -8.3821 2.00000 93 -8.3454 2.00000 94 -8.3214 2.00000 95 -8.2861 2.00000 96 -8.2850 2.00000 97 -8.2101 2.00000 98 -8.1781 2.00000 99 -8.1391 2.00000 100 -8.1255 2.00000 101 -8.0423 2.00000 102 -8.0241 2.00000 103 -7.9362 2.00000 104 -7.9046 2.00000 105 -7.8843 2.00000 106 -7.8297 2.00000 107 -7.8235 2.00000 108 -7.7330 2.00000 109 -7.7070 2.00000 110 -7.6652 2.00000 111 -7.6556 2.00000 112 -7.6270 2.00000 113 -7.5872 2.00000 114 -7.5302 2.00000 115 -7.4092 2.00000 116 -7.2351 2.00000 117 -7.1011 2.00000 118 -7.0012 2.00000 119 -6.9178 2.00000 120 -6.8297 2.00000 121 -6.8076 2.00000 122 -6.7710 2.00000 123 -6.6110 2.00000 124 -6.5068 2.00000 125 -6.4917 2.00000 126 -6.4244 2.00000 127 -6.4162 2.00000 128 -6.3449 2.00000 129 -6.2613 2.00000 130 -6.2533 2.00000 131 -6.1616 2.00000 132 -6.1458 2.00000 133 -5.5789 2.00000 134 -5.4884 2.00000 135 -5.3451 2.00000 136 -5.2762 2.00000 137 -5.1117 2.00000 138 -5.1103 2.00000 139 -4.9696 2.00000 140 -4.8892 2.00000 141 -4.6670 2.00000 142 -4.6482 2.00000 143 -4.5615 2.00000 144 -4.5306 2.00000 145 -4.4841 2.00000 146 -4.4048 2.00000 147 -4.1823 2.00000 148 -4.1661 2.00000 149 -4.0944 2.00000 150 -4.0595 2.00000 151 -4.0320 2.00000 152 -3.9839 2.00000 153 -3.6444 2.00000 154 -3.5911 2.00000 155 -2.6936 2.00000 156 -2.6825 2.00000 157 -2.5564 2.00000 158 -2.4580 2.00000 159 -2.3191 2.00000 160 -2.2805 2.00000 161 -0.6158 0.00000 162 -0.5880 0.00000 163 0.3681 0.00000 164 0.5125 0.00000 165 1.0930 0.00000 166 1.1463 0.00000 167 1.7038 0.00000 168 1.8559 0.00000 169 2.0399 0.00000 170 2.0998 0.00000 171 2.2251 0.00000 172 2.3733 0.00000 173 2.4953 0.00000 174 2.5214 0.00000 175 2.7514 0.00000 176 2.7570 0.00000 177 2.8305 0.00000 178 2.9249 0.00000 179 3.0637 0.00000 180 3.1163 0.00000 181 3.1547 0.00000 182 3.1951 0.00000 183 3.3335 0.00000 184 3.3581 0.00000 185 3.4088 0.00000 186 3.5274 0.00000 187 3.5398 0.00000 188 3.6444 0.00000 189 3.6475 0.00000 190 3.7133 0.00000 191 3.9276 0.00000 192 3.9758 0.00000 193 4.1460 0.00000 194 4.1717 0.00000 195 4.2773 0.00000 196 4.3845 0.00000 197 4.5024 0.00000 198 4.5127 0.00000 199 4.6386 0.00000 200 4.6728 0.00000 201 4.8111 0.00000 202 4.8134 0.00000 203 4.8552 0.00000 204 4.8700 0.00000 205 4.9391 0.00000 206 5.0272 0.00000 207 5.0942 0.00000 208 5.1419 0.00000 209 5.2031 0.00000 210 5.3510 0.00000 211 5.4102 0.00000 212 5.4492 0.00000 213 5.5191 0.00000 214 5.5411 0.00000 215 5.5789 0.00000 216 5.5794 0.00000 217 5.6281 0.00000 218 5.7274 0.00000 219 5.7658 0.00000 220 5.7918 0.00000 221 5.8104 0.00000 222 5.8747 0.00000 223 5.9128 0.00000 224 5.9632 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.984 -0.002 0.010 -0.009 -0.004 0.021 -0.018 -0.000 -0.002 6.903 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.904 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.004 10.341 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.001 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.003 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.005 -0.035 0.026 -0.001 0.004 -0.004 0.004 0.014 -0.010 -0.021 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.005 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 0.000 -0.002 -0.002 -0.004 -0.012 -0.035 0.001 0.007 0.097 -0.012 -0.001 -0.010 0.001 -0.005 -0.001 0.001 0.014 -0.006 0.026 -0.002 0.002 -0.012 0.113 -0.000 0.001 -0.012 -0.008 -0.003 0.006 -0.014 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.010 0.001 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 0.000 -0.005 -0.008 0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.010 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.021 0.001 -0.004 0.014 -0.014 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288384 Edisp (eV): -5.40943 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81061.09533 81576.22593-88120.72778 -343.10170 303.98764 390.95114 Hartree 85819.78486 86204.86522-80286.48699 -209.20629 137.12488 239.38567 E(xc) -1470.94971 -1470.15623 -1473.39252 -0.61103 0.90170 1.12437 Local ************************164043.80114 534.53195 -400.58661 -601.21811 n-local -842.49614 -834.25998 -858.62745 -2.03411 -1.28480 0.57964 augment 207.50630 208.20759 219.76135 1.15324 -2.73442 -1.72719 Kinetic 6077.31198 6073.51389 6265.28091 18.54715 -37.74151 -28.99573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85323 -6.77023 -6.01595 0.15216 -0.07534 -0.03509 ------------------------------------------------------------------------------------- Total 4.11043 0.32872 -3.66864 -0.56864 -0.40846 0.06470 in kB 3.54813 0.28375 -3.16678 -0.49085 -0.35258 0.05585 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.555E+01 -.127E+01 0.148E+03 -.457E+01 0.146E+01 -.150E+03 -.925E+00 -.189E+00 0.120E+01 0.115E-04 -.283E-05 -.297E-04 0.555E+01 -.127E+01 0.148E+03 -.457E+01 0.146E+01 -.150E+03 -.925E+00 -.189E+00 0.120E+01 0.115E-04 -.283E-05 -.297E-04 -.454E+01 0.108E+01 -.288E+03 0.439E+01 -.169E+01 0.287E+03 0.165E+00 0.556E+00 0.109E+01 -.742E-05 -.551E-06 -.255E-04 -.454E+01 0.108E+01 -.288E+03 0.439E+01 -.169E+01 0.287E+03 0.165E+00 0.556E+00 0.109E+01 -.742E-05 -.551E-06 -.255E-04 -.410E+01 -.424E+01 -.297E+03 0.341E+01 0.595E+01 0.291E+03 0.698E+00 -.159E+01 0.593E+01 0.461E-04 0.326E-04 0.835E-04 -.109E+01 0.883E+01 0.999E+03 0.149E+00 -.111E+02 -.100E+04 0.977E+00 0.189E+01 0.436E+01 -.377E-03 0.178E-03 -.634E-03 -.410E+01 -.424E+01 -.297E+03 0.341E+01 0.595E+01 0.291E+03 0.698E+00 -.159E+01 0.593E+01 0.461E-04 0.326E-04 0.835E-04 -.109E+01 0.883E+01 0.999E+03 0.149E+00 -.111E+02 -.100E+04 0.977E+00 0.189E+01 0.436E+01 -.377E-03 0.178E-03 -.634E-03 -.190E+03 0.117E+03 -.214E+03 0.226E+03 -.140E+03 0.206E+03 -.360E+02 0.224E+02 0.798E+01 0.981E-05 0.636E-04 0.412E-04 0.204E+03 -.124E+03 0.120E+04 -.237E+03 0.148E+03 -.123E+04 0.334E+02 -.233E+02 0.251E+02 -.387E-03 0.282E-03 -.187E-03 -.190E+03 0.117E+03 -.214E+03 0.226E+03 -.140E+03 0.206E+03 -.360E+02 0.224E+02 0.798E+01 0.981E-05 0.636E-04 0.412E-04 0.204E+03 -.124E+03 0.120E+04 -.237E+03 0.148E+03 -.123E+04 0.334E+02 -.233E+02 0.251E+02 -.387E-03 0.282E-03 -.187E-03 0.222E+01 -.833E+02 -.877E+03 -.222E+01 0.933E+02 0.908E+03 0.423E-02 -.100E+02 -.305E+02 0.811E-04 0.734E-04 -.432E-04 -.272E+02 0.239E+03 0.123E+04 0.327E+02 -.281E+03 -.126E+04 -.551E+01 0.427E+02 0.283E+02 -.177E-03 -.175E-04 -.452E-03 0.222E+01 -.833E+02 -.877E+03 -.222E+01 0.933E+02 0.908E+03 0.423E-02 -.100E+02 -.305E+02 0.811E-04 0.734E-04 -.432E-04 -.272E+02 0.239E+03 0.123E+04 0.327E+02 -.281E+03 -.126E+04 -.551E+01 0.427E+02 0.283E+02 -.177E-03 -.175E-04 -.452E-03 -.140E+02 -.210E+03 0.135E+02 0.166E+02 0.251E+03 -.428E+02 -.262E+01 -.418E+02 0.294E+02 -.618E-05 -.484E-05 0.161E-03 0.731E+02 0.907E+02 0.459E+03 -.812E+02 -.103E+03 -.428E+03 0.809E+01 0.125E+02 -.311E+02 -.474E-04 -.361E-04 -.320E-03 -.140E+02 -.210E+03 0.135E+02 0.166E+02 0.251E+03 -.428E+02 -.262E+01 -.418E+02 0.294E+02 -.618E-05 -.484E-05 0.161E-03 0.731E+02 0.907E+02 0.459E+03 -.812E+02 -.103E+03 -.428E+03 0.809E+01 0.125E+02 -.311E+02 -.474E-04 -.361E-04 -.320E-03 0.174E+03 0.137E+03 -.198E+03 -.209E+03 -.162E+03 0.187E+03 0.346E+02 0.256E+02 0.117E+02 0.440E-04 0.120E-04 0.136E-03 -.232E+03 -.110E+03 0.104E+04 0.266E+03 0.132E+03 -.105E+04 -.339E+02 -.212E+02 0.758E+01 -.447E-04 0.106E-03 -.309E-03 0.174E+03 0.137E+03 -.198E+03 -.209E+03 -.162E+03 0.187E+03 0.346E+02 0.256E+02 0.117E+02 0.440E-04 0.120E-04 0.136E-03 -.232E+03 -.110E+03 0.104E+04 0.266E+03 0.132E+03 -.105E+04 -.339E+02 -.212E+02 0.758E+01 -.447E-04 0.106E-03 -.309E-03 -.317E+01 -.174E+02 0.192E+03 -.121E+02 0.933E+01 -.226E+03 0.153E+02 0.812E+01 0.345E+02 -.784E-04 -.178E-05 0.425E-04 0.265E+02 0.133E+02 0.627E+03 -.208E+02 -.210E+02 -.596E+03 -.570E+01 0.767E+01 -.305E+02 -.578E-04 0.751E-05 -.197E-03 -.317E+01 -.174E+02 0.192E+03 -.121E+02 0.933E+01 -.226E+03 0.153E+02 0.812E+01 0.345E+02 -.784E-04 -.178E-05 0.425E-04 0.265E+02 0.133E+02 0.627E+03 -.208E+02 -.210E+02 -.596E+03 -.570E+01 0.767E+01 -.305E+02 -.578E-04 0.751E-05 -.197E-03 -.299E+02 0.525E+02 0.110E+03 0.605E+02 -.724E+02 -.889E+02 -.306E+02 0.197E+02 -.210E+02 0.450E-04 0.668E-04 0.205E-03 0.488E+02 -.528E+02 0.774E+03 -.744E+02 0.622E+02 -.767E+03 0.256E+02 -.939E+01 -.767E+01 -.756E-04 -.710E-05 -.270E-03 -.299E+02 0.525E+02 0.110E+03 0.605E+02 -.724E+02 -.889E+02 -.306E+02 0.197E+02 -.210E+02 0.450E-04 0.668E-04 0.205E-03 0.488E+02 -.528E+02 0.774E+03 -.744E+02 0.622E+02 -.767E+03 0.256E+02 -.939E+01 -.767E+01 -.756E-04 -.710E-05 -.270E-03 0.520E+02 -.300E+02 0.177E+03 -.743E+02 0.411E+02 -.149E+03 0.222E+02 -.112E+02 -.283E+02 -.588E-04 0.242E-04 0.824E-05 -.484E+02 -.147E+02 0.503E+03 0.343E+02 0.258E+01 -.475E+03 0.140E+02 0.120E+02 -.274E+02 -.722E-04 -.455E-04 -.177E-03 0.520E+02 -.300E+02 0.177E+03 -.743E+02 0.411E+02 -.149E+03 0.222E+02 -.112E+02 -.283E+02 -.588E-04 0.242E-04 0.824E-05 -.484E+02 -.147E+02 0.503E+03 0.343E+02 0.258E+01 -.475E+03 0.140E+02 0.120E+02 -.274E+02 -.722E-04 -.455E-04 -.177E-03 -.505E+01 -.477E+00 -.800E+03 -.114E+02 0.377E+01 0.829E+03 0.164E+02 -.336E+01 -.286E+02 0.104E-03 -.222E-04 -.142E-03 0.464E+02 -.804E+01 -.110E+04 -.654E+02 0.236E+02 0.113E+04 0.189E+02 -.156E+02 -.303E+02 0.104E-03 -.300E-04 -.972E-04 -.505E+01 -.477E+00 -.800E+03 -.114E+02 0.377E+01 0.829E+03 0.164E+02 -.336E+01 -.286E+02 0.104E-03 -.222E-04 -.142E-03 0.464E+02 -.804E+01 -.110E+04 -.654E+02 0.236E+02 0.113E+04 0.189E+02 -.156E+02 -.303E+02 0.104E-03 -.300E-04 -.972E-04 0.333E+00 -.148E+01 -.752E+03 0.162E+02 0.538E+01 0.779E+03 -.164E+02 -.396E+01 -.270E+02 0.572E-06 -.205E-04 -.277E-04 -.362E+02 0.125E+02 -.110E+04 0.578E+02 0.636E+01 0.112E+04 -.215E+02 -.189E+02 -.259E+02 -.156E-04 -.564E-04 -.909E-04 0.333E+00 -.148E+01 -.752E+03 0.162E+02 0.538E+01 0.779E+03 -.164E+02 -.396E+01 -.270E+02 0.572E-06 -.205E-04 -.277E-04 -.362E+02 0.125E+02 -.110E+04 0.578E+02 0.636E+01 0.112E+04 -.215E+02 -.189E+02 -.259E+02 -.156E-04 -.564E-04 -.909E-04 -.550E+02 -.495E+01 -.113E+04 0.935E+02 -.610E+01 0.112E+04 -.385E+02 0.111E+02 0.131E+02 0.189E-03 -.127E-04 -.662E-04 0.694E+01 -.883E+01 -.411E+03 -.583E+01 0.230E+02 0.437E+03 -.110E+01 -.141E+02 -.261E+02 0.928E-05 -.790E-05 -.271E-04 -.550E+02 -.495E+01 -.113E+04 0.935E+02 -.610E+01 0.112E+04 -.385E+02 0.111E+02 0.131E+02 0.189E-03 -.127E-04 -.662E-04 0.694E+01 -.883E+01 -.411E+03 -.583E+01 0.230E+02 0.437E+03 -.110E+01 -.141E+02 -.261E+02 0.928E-05 -.790E-05 -.271E-04 0.768E+01 -.567E+02 -.227E+02 -.940E+01 0.633E+02 0.274E+02 0.168E+01 -.663E+01 -.476E+01 -.294E-05 -.118E-05 0.206E-04 -.594E-01 0.128E+02 0.171E+03 0.193E+01 -.157E+02 -.175E+03 -.196E+01 0.303E+01 0.387E+01 0.246E-04 -.471E-04 -.117E-03 0.768E+01 -.567E+02 -.227E+02 -.940E+01 0.633E+02 0.274E+02 0.168E+01 -.663E+01 -.476E+01 -.294E-05 -.118E-05 0.206E-04 -.594E-01 0.128E+02 0.171E+03 0.193E+01 -.157E+02 -.175E+03 -.196E+01 0.303E+01 0.387E+01 0.246E-04 -.471E-04 -.117E-03 -.486E+02 0.262E+02 -.647E+01 0.547E+02 -.305E+02 0.996E+01 -.614E+01 0.424E+01 -.346E+01 -.117E-05 -.186E-05 0.212E-04 0.374E+02 -.216E+02 0.165E+03 -.423E+02 0.261E+02 -.169E+03 0.485E+01 -.441E+01 0.420E+01 0.110E-04 -.175E-04 -.486E-04 -.486E+02 0.262E+02 -.647E+01 0.547E+02 -.305E+02 0.996E+01 -.614E+01 0.424E+01 -.346E+01 -.117E-05 -.186E-05 0.212E-04 0.374E+02 -.216E+02 0.165E+03 -.423E+02 0.261E+02 -.169E+03 0.485E+01 -.441E+01 0.420E+01 0.110E-04 -.175E-04 -.486E-04 0.559E+02 0.376E+02 0.814E+02 -.615E+02 -.409E+02 -.862E+02 0.567E+01 0.339E+01 0.486E+01 0.426E-05 -.412E-05 0.139E-04 -.358E+02 -.230E+02 0.113E+03 0.420E+02 0.268E+02 -.112E+03 -.620E+01 -.387E+01 -.772E+00 -.560E-04 -.255E-04 -.501E-04 0.559E+02 0.376E+02 0.814E+02 -.615E+02 -.409E+02 -.862E+02 0.567E+01 0.339E+01 0.486E+01 0.426E-05 -.412E-05 0.139E-04 -.358E+02 -.230E+02 0.113E+03 0.420E+02 0.268E+02 -.112E+03 -.620E+01 -.387E+01 -.772E+00 -.560E-04 -.255E-04 -.501E-04 0.203E+02 -.620E+02 0.911E+01 -.226E+02 0.699E+02 -.821E+01 0.224E+01 -.784E+01 -.889E+00 0.696E-05 -.482E-05 0.274E-04 -.125E+02 0.267E+02 0.191E+03 0.135E+02 -.325E+02 -.196E+03 -.975E+00 0.588E+01 0.438E+01 -.130E-04 0.376E-04 -.187E-04 0.203E+02 -.620E+02 0.911E+01 -.226E+02 0.699E+02 -.821E+01 0.224E+01 -.784E+01 -.889E+00 0.696E-05 -.482E-05 0.274E-04 -.125E+02 0.267E+02 0.191E+03 0.135E+02 -.325E+02 -.196E+03 -.975E+00 0.588E+01 0.438E+01 -.130E-04 0.376E-04 -.187E-04 -.715E+02 -.124E+02 0.670E+02 0.791E+02 0.129E+02 -.693E+02 -.763E+01 -.542E+00 0.239E+01 0.268E-05 0.799E-05 -.354E-05 0.123E+01 -.391E+01 0.158E+03 -.443E+01 0.449E+01 -.163E+03 0.330E+01 -.536E+00 0.460E+01 0.202E-04 -.302E-05 -.169E-04 -.715E+02 -.124E+02 0.670E+02 0.791E+02 0.129E+02 -.693E+02 -.763E+01 -.542E+00 0.239E+01 0.268E-05 0.799E-05 -.354E-05 0.123E+01 -.391E+01 0.158E+03 -.443E+01 0.449E+01 -.163E+03 0.330E+01 -.536E+00 0.460E+01 0.202E-04 -.302E-05 -.169E-04 0.262E+02 0.245E+02 0.777E+02 -.282E+02 -.281E+02 -.811E+02 0.199E+01 0.365E+01 0.345E+01 0.795E-05 0.478E-04 0.254E-04 -.602E+02 -.319E+02 0.114E+03 0.672E+02 0.355E+02 -.116E+03 -.699E+01 -.359E+01 0.177E+01 0.116E-04 -.961E-06 -.336E-04 0.262E+02 0.245E+02 0.777E+02 -.282E+02 -.281E+02 -.811E+02 0.199E+01 0.365E+01 0.345E+01 0.795E-05 0.478E-04 0.254E-04 -.602E+02 -.319E+02 0.114E+03 0.672E+02 0.355E+02 -.116E+03 -.699E+01 -.359E+01 0.177E+01 0.116E-04 -.961E-06 -.336E-04 0.157E+01 -.177E+02 -.496E+02 -.266E+01 0.218E+02 0.442E+02 0.112E+01 -.405E+01 0.541E+01 0.301E-05 0.118E-05 -.820E-05 0.218E+02 0.595E+02 -.140E+03 -.225E+02 -.664E+02 0.137E+03 0.695E+00 0.695E+01 0.303E+01 -.930E-05 -.251E-04 -.202E-04 0.157E+01 -.177E+02 -.496E+02 -.266E+01 0.218E+02 0.442E+02 0.112E+01 -.405E+01 0.541E+01 0.301E-05 0.118E-05 -.820E-05 0.218E+02 0.595E+02 -.140E+03 -.225E+02 -.664E+02 0.137E+03 0.695E+00 0.695E+01 0.303E+01 -.930E-05 -.251E-04 -.202E-04 -.482E+02 0.167E+02 -.106E+03 0.543E+02 -.209E+02 0.105E+03 -.604E+01 0.420E+01 0.168E+01 0.120E-04 0.371E-07 -.562E-05 -.458E+02 -.205E+02 -.148E+03 0.519E+02 0.229E+02 0.145E+03 -.613E+01 -.241E+01 0.318E+01 0.228E-04 0.126E-04 -.147E-04 -.482E+02 0.167E+02 -.106E+03 0.543E+02 -.209E+02 0.105E+03 -.604E+01 0.420E+01 0.168E+01 0.120E-04 0.370E-07 -.562E-05 -.458E+02 -.205E+02 -.148E+03 0.519E+02 0.229E+02 0.145E+03 -.613E+01 -.241E+01 0.318E+01 0.228E-04 0.126E-04 -.147E-04 0.469E+02 0.162E+02 -.104E+03 -.530E+02 -.204E+02 0.102E+03 0.603E+01 0.421E+01 0.136E+01 -.110E-06 0.356E-05 -.929E-06 0.512E+02 -.177E+02 -.148E+03 -.578E+02 0.200E+02 0.145E+03 0.647E+01 -.227E+01 0.340E+01 -.239E-04 0.179E-04 -.116E-04 0.469E+02 0.162E+02 -.104E+03 -.530E+02 -.204E+02 0.102E+03 0.603E+01 0.421E+01 0.136E+01 -.110E-06 0.356E-05 -.929E-06 0.512E+02 -.177E+02 -.148E+03 -.578E+02 0.200E+02 0.145E+03 0.647E+01 -.227E+01 0.340E+01 -.239E-04 0.179E-04 -.116E-04 -.382E+01 -.132E+02 -.389E+02 0.504E+01 0.170E+02 0.334E+02 -.126E+01 -.373E+01 0.553E+01 -.461E-05 -.136E-04 0.739E-05 -.135E+02 0.688E+02 -.162E+03 0.137E+02 -.765E+02 0.161E+03 -.196E+00 0.765E+01 0.171E+01 0.104E-04 -.152E-04 -.524E-05 -.382E+01 -.132E+02 -.389E+02 0.504E+01 0.170E+02 0.334E+02 -.126E+01 -.373E+01 0.553E+01 -.461E-05 -.136E-04 0.739E-05 -.135E+02 0.688E+02 -.162E+03 0.137E+02 -.765E+02 0.161E+03 -.196E+00 0.765E+01 0.171E+01 0.104E-04 -.152E-04 -.524E-05 0.296E+02 -.717E+02 -.183E+03 -.329E+02 0.789E+02 0.182E+03 0.331E+01 -.739E+01 0.108E+01 -.633E-06 0.614E-05 0.295E-04 0.399E+02 0.106E+02 -.116E+01 -.465E+02 -.121E+02 -.324E+01 0.662E+01 0.150E+01 0.438E+01 0.465E-05 0.261E-05 0.157E-04 0.296E+02 -.717E+02 -.183E+03 -.329E+02 0.789E+02 0.182E+03 0.331E+01 -.739E+01 0.108E+01 -.633E-06 0.614E-05 0.295E-04 0.399E+02 0.106E+02 -.116E+01 -.465E+02 -.121E+02 -.324E+01 0.662E+01 0.150E+01 0.438E+01 0.465E-05 0.261E-05 0.157E-04 0.466E+02 0.395E+02 -.242E+03 -.511E+02 -.437E+02 0.247E+03 0.466E+01 0.439E+01 -.530E+01 -.183E-04 -.155E-04 0.892E-04 -.327E+02 0.196E+02 -.962E+01 0.390E+02 -.222E+02 0.573E+01 -.631E+01 0.257E+01 0.384E+01 -.128E-04 0.249E-05 0.164E-04 0.466E+02 0.395E+02 -.242E+03 -.511E+02 -.437E+02 0.247E+03 0.466E+01 0.439E+01 -.530E+01 -.183E-04 -.155E-04 0.892E-04 -.327E+02 0.196E+02 -.962E+01 0.390E+02 -.222E+02 0.573E+01 -.631E+01 0.257E+01 0.384E+01 -.128E-04 0.249E-05 0.164E-04 ----------------------------------------------------------------------------------------------- 0.758E+01 0.118E+02 0.190E+03 -.838E-12 -.330E-12 -.638E-11 -.757E+01 -.118E+02 -.190E+03 -.152E-02 0.109E-02 -.501E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05770 -0.18679 15.18416 0.075886 0.000255 -0.028633 3.54753 4.76350 15.18416 0.075886 0.000255 -0.028633 6.79453 9.18305 21.22742 -0.009441 -0.051832 0.017070 3.18929 4.23276 21.22742 -0.009441 -0.051832 0.017070 3.17154 8.16322 18.99306 0.010775 0.107843 0.050169 4.05589 1.44259 12.79272 0.036590 -0.363768 -0.164668 6.77678 3.21293 18.99306 0.010775 0.107843 0.050169 0.45066 6.39289 12.79272 0.036590 -0.363768 -0.164668 0.80170 2.39704 18.84840 0.104550 0.011710 -0.030244 6.57501 7.24686 12.26959 0.078379 -0.110981 0.003700 4.40694 7.34733 18.84840 0.104550 0.011710 -0.030244 2.96977 2.29657 12.26959 0.078379 -0.110981 0.003700 3.16032 8.67051 20.48418 0.009501 0.006870 -0.054873 4.24285 0.17972 12.08411 -0.031318 0.234390 0.272423 6.76556 3.72022 20.48418 0.009501 0.006870 -0.054873 0.63762 5.13001 12.08411 -0.031318 0.234390 0.272423 3.16264 9.34682 18.16395 0.022454 -0.024713 0.032018 3.69499 1.07837 14.26753 0.007166 0.004743 -0.000966 6.76788 4.39653 18.16395 0.022454 -0.024713 0.032018 0.08976 6.02867 14.26753 0.007166 0.004743 -0.000966 1.99372 7.28694 18.81503 -0.096744 -0.003981 -0.027042 5.33066 2.24586 12.85077 0.022426 -0.007245 0.024136 5.59896 2.33665 18.81503 -0.096744 -0.003981 -0.027042 1.72542 7.19615 12.85077 0.022426 -0.007245 0.024136 1.26211 0.63290 16.61436 -0.034838 0.057867 0.046355 5.65824 8.67133 14.13777 0.050760 -0.020176 -0.117273 4.86734 5.58319 16.61436 -0.034838 0.057867 0.046355 2.05300 3.72104 14.13777 0.050760 -0.020176 -0.117273 1.91152 4.97378 16.57951 0.007088 -0.100573 -0.072653 5.02359 4.64801 13.86735 0.041203 0.053176 0.008598 5.51676 0.02349 16.57951 0.007088 -0.100573 -0.072653 1.41836 9.59830 13.86735 0.041203 0.053176 0.008598 0.69840 7.79033 15.97086 -0.052199 -0.035103 -0.026498 6.89348 1.88379 14.79851 -0.124404 -0.069730 -0.019443 4.30364 2.84003 15.97086 -0.052199 -0.035103 -0.026498 3.28825 6.83409 14.79851 -0.124404 -0.069730 -0.019443 1.15740 0.61359 20.72950 -0.041469 -0.085591 -0.028087 1.08343 7.83223 21.92180 -0.075053 -0.015019 0.061490 4.76264 5.56389 20.72950 -0.041469 -0.085591 -0.028087 4.68867 2.88194 21.92180 -0.075053 -0.015019 0.061490 1.58517 5.49467 20.60634 0.058142 -0.069702 -0.012371 1.67426 2.99525 22.02915 0.109623 0.010632 0.051662 5.19040 0.54438 20.60634 0.058142 -0.069702 -0.012371 5.27949 7.94554 22.02915 0.109623 0.010632 0.051662 2.99172 5.30009 23.09586 -0.099572 0.091404 -0.042909 3.23177 3.39866 19.39447 0.011843 0.008169 0.012027 6.59696 0.34979 23.09586 -0.099572 0.091404 -0.042909 6.83700 8.34895 19.39447 0.011843 0.008169 0.012027 1.07953 1.39928 17.18665 -0.067409 -0.012323 -0.069884 6.05772 8.07103 13.36898 -0.080764 0.059371 0.124376 4.68477 6.34958 17.18665 -0.067409 -0.012323 -0.069884 2.45249 3.12073 13.36898 -0.080764 0.059371 0.124376 1.98840 0.14208 17.04586 0.006731 -0.067087 0.006891 5.04665 9.23956 13.60362 -0.012423 0.054753 -0.165885 5.59364 5.09238 17.04586 0.006731 -0.067087 0.006891 1.44141 4.28927 13.60362 -0.012423 0.054753 -0.165885 1.22078 4.58560 15.99911 0.027319 0.087752 0.040786 5.87541 5.16089 13.96532 -0.096205 -0.067488 0.019036 4.82601 9.53589 15.99911 0.027319 0.087752 0.040786 2.27017 0.21060 13.96532 -0.096205 -0.067488 0.019036 1.63118 5.90847 16.67322 -0.040235 0.053944 -0.016998 5.17136 3.84782 13.28704 0.027548 0.059035 0.020893 5.23641 0.95817 16.67322 -0.040235 0.053944 -0.016998 1.56613 8.79811 13.28704 0.027548 0.059035 0.020893 1.63497 7.85320 15.67397 -0.003563 0.036855 0.007038 6.29060 1.99202 13.95444 0.084835 0.042502 0.049340 5.24020 2.90291 15.67397 -0.003563 0.036855 0.007038 2.68537 6.94231 13.95444 0.084835 0.042502 0.049340 0.34622 7.07983 15.27884 -0.002034 0.075295 0.039653 0.53402 2.32190 14.57132 0.010953 0.041903 -0.043078 3.95145 2.12954 15.27884 -0.002034 0.075295 0.039653 4.13925 7.27220 14.57132 0.010953 0.041903 -0.043078 0.99804 1.21186 19.92542 0.016605 0.015146 0.061925 1.00103 6.92820 21.51458 -0.012743 0.023223 -0.014900 4.60327 6.16216 19.92542 0.016605 0.015146 0.061925 4.60627 1.97790 21.51458 -0.012743 0.023223 -0.014900 1.95093 0.05866 20.49604 -0.008234 0.014606 0.074642 1.91857 8.15179 21.47118 0.034737 0.008336 -0.013189 5.55617 5.00896 20.49604 -0.008234 0.014606 0.074642 5.52380 3.20150 21.47118 0.034737 0.008336 -0.013189 0.78569 4.93188 20.41396 0.008367 0.051384 0.011363 0.83701 3.27926 21.57738 -0.108927 -0.035740 -0.085762 4.39092 -0.01842 20.41396 0.008367 0.051384 0.011363 4.44225 8.22956 21.57738 -0.108927 -0.035740 -0.085762 1.76565 6.05510 19.77875 -0.030429 0.018426 0.041224 1.69258 2.03268 21.80056 0.024822 -0.013576 -0.049407 5.37089 1.10481 19.77875 -0.030429 0.018426 0.041224 5.29782 6.98298 21.80056 0.024822 -0.013576 -0.049407 2.57184 6.17958 22.97685 0.036674 -0.216979 0.128006 2.43107 3.20931 18.85613 -0.031045 0.017275 0.013153 6.17707 1.22928 22.97685 0.036674 -0.216979 0.128006 6.03630 8.15961 18.85613 -0.031045 0.017275 0.013153 -1.18260 -0.14494 23.71811 0.115979 0.106087 -0.118360 0.42166 8.01913 18.90677 0.018094 0.018652 -0.014851 2.42264 4.80535 23.71811 0.115979 0.106087 -0.118360 4.02689 3.06883 18.90677 0.018094 0.018652 -0.014851 ----------------------------------------------------------------------------------- total drift: 0.004186 -0.000068 -0.001606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8997746051 eV energy without entropy= -504.8997746051 energy(sigma->0) = -504.89977461 d Force = 0.1302743E-01[-0.914E-03, 0.270E-01] d Energy = 0.1260393E-01 0.423E-03 d Force = 0.1716447E+03[ 0.173E+03, 0.171E+03] d Ewald = 0.1716432E+03 0.154E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6074080E-02 (-0.6822949E+00) number of electron 320.0000000 magnetization augmentation part 24.2793511 magnetization free energy = -0.499484262100E+03 energy without entropy= -0.499484262100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1407805E-01 (-0.1535822E-01) number of electron 320.0000000 magnetization augmentation part 24.2770282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.499498340151E+03 energy without entropy= -0.499498340151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6932979E-03 (-0.3320734E-03) number of electron 320.0000000 magnetization augmentation part 24.2787979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 0.9978 1.6735 free energy = -0.499497646853E+03 energy without entropy= -0.499497646853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1465705E-03 (-0.1897311E-03) number of electron 319.9999999 magnetization augmentation part 24.2791820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 2.1598 0.9865 0.9865 free energy = -0.499497500282E+03 energy without entropy= -0.499497500282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4834932E-05 (-0.3781467E-04) number of electron 320.0000000 magnetization augmentation part 24.2789848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.4100 1.0477 1.0477 0.8602 free energy = -0.499497505117E+03 energy without entropy= -0.499497505117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1203652E-04 (-0.4478500E-05) number of electron 320.0000000 magnetization augmentation part 24.2788877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.4672 1.4766 1.0619 0.9668 0.9668 free energy = -0.499497517154E+03 energy without entropy= -0.499497517154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 459( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8981864E-05 (-0.4245422E-06) number of electron 320.0000000 magnetization augmentation part 24.2788877 magnetization free energy = -0.499497526136E+03 energy without entropy= -0.499497526136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7190 2 -41.7190 3 -44.7849 4 -44.7849 5-100.1479 6 -96.3837 7-100.1479 8 -96.3837 9 -79.9168 10 -75.9924 11 -79.9168 12 -75.9924 13 -80.2368 14 -75.7604 15 -80.2368 16 -75.7604 17 -79.4847 18 -76.3738 19 -79.4847 20 -76.3738 21 -79.8519 22 -76.2635 23 -79.8519 24 -76.2635 25 -78.5177 26 -77.1242 27 -78.5177 28 -77.1242 29 -78.5974 30 -76.7768 31 -78.5974 32 -76.7768 33 -77.5497 34 -77.4078 35 -77.5497 36 -77.4078 37 -80.8111 38 -80.7108 39 -80.8111 40 -80.7108 41 -80.7547 42 -80.7483 43 -80.7547 44 -80.7483 45 -81.4578 46 -80.0005 47 -81.4578 48 -80.0005 49 -42.4985 50 -39.4734 51 -42.4985 52 -39.4734 53 -42.2644 54 -40.5243 55 -42.2644 56 -40.5243 57 -42.2299 58 -40.0775 59 -42.2299 60 -40.0775 61 -42.2549 62 -39.9695 63 -42.2549 64 -39.9695 65 -41.4773 66 -39.8771 67 -41.4773 68 -39.8771 69 -39.9917 70 -41.1132 71 -39.9917 72 -41.1132 73 -43.6702 74 -44.1962 75 -43.6702 76 -44.1962 77 -44.2181 78 -44.0532 79 -44.2181 80 -44.0532 81 -44.1612 82 -44.2210 83 -44.1612 84 -44.2210 85 -43.5836 86 -44.2443 87 -43.5836 88 -44.2443 89 -45.1849 90 -43.4416 91 -45.1849 92 -43.4416 93 -45.2509 94 -43.2940 95 -45.2509 96 -43.2940 E-fermi : -1.9744 XC(G=0): -4.2036 alpha+bet : -3.1374 Fermi energy: -1.9744414999 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6177 2.00000 2 -28.5992 2.00000 3 -26.1574 2.00000 4 -26.1355 2.00000 5 -25.7496 2.00000 6 -25.6646 2.00000 7 -25.5702 2.00000 8 -25.5112 2.00000 9 -25.4985 2.00000 10 -25.2783 2.00000 11 -25.1438 2.00000 12 -25.1124 2.00000 13 -24.8153 2.00000 14 -24.7924 2.00000 15 -24.7107 2.00000 16 -24.7053 2.00000 17 -24.4707 2.00000 18 -24.4537 2.00000 19 -24.4423 2.00000 20 -24.4093 2.00000 21 -24.1931 2.00000 22 -24.1000 2.00000 23 -23.3555 2.00000 24 -23.3323 2.00000 25 -23.2455 2.00000 26 -23.2451 2.00000 27 -22.2239 2.00000 28 -22.2210 2.00000 29 -21.9474 2.00000 30 -21.9473 2.00000 31 -21.7479 2.00000 32 -21.6348 2.00000 33 -21.4777 2.00000 34 -21.3461 2.00000 35 -20.7475 2.00000 36 -20.6160 2.00000 37 -20.6117 2.00000 38 -20.5651 2.00000 39 -20.4045 2.00000 40 -20.3583 2.00000 41 -14.9111 2.00000 42 -14.5349 2.00000 43 -14.0295 2.00000 44 -13.9595 2.00000 45 -13.8872 2.00000 46 -13.8041 2.00000 47 -13.5424 2.00000 48 -13.2598 2.00000 49 -12.9762 2.00000 50 -12.9155 2.00000 51 -12.8759 2.00000 52 -12.8593 2.00000 53 -12.6817 2.00000 54 -12.6633 2.00000 55 -12.0621 2.00000 56 -11.9247 2.00000 57 -11.8900 2.00000 58 -11.7004 2.00000 59 -11.6596 2.00000 60 -11.2982 2.00000 61 -11.2031 2.00000 62 -11.1556 2.00000 63 -11.1382 2.00000 64 -11.0366 2.00000 65 -10.9604 2.00000 66 -10.9361 2.00000 67 -10.7907 2.00000 68 -10.6774 2.00000 69 -10.5661 2.00000 70 -10.5402 2.00000 71 -10.3796 2.00000 72 -10.3700 2.00000 73 -10.2746 2.00000 74 -10.1959 2.00000 75 -10.1928 2.00000 76 -10.0553 2.00000 77 -10.0349 2.00000 78 -9.8649 2.00000 79 -9.8305 2.00000 80 -9.8223 2.00000 81 -9.6885 2.00000 82 -9.6801 2.00000 83 -9.5507 2.00000 84 -9.4439 2.00000 85 -9.2349 2.00000 86 -8.9185 2.00000 87 -8.9109 2.00000 88 -8.6888 2.00000 89 -8.5859 2.00000 90 -8.5493 2.00000 91 -8.4904 2.00000 92 -8.4178 2.00000 93 -8.3969 2.00000 94 -8.3798 2.00000 95 -8.2901 2.00000 96 -8.2564 2.00000 97 -8.1996 2.00000 98 -8.1721 2.00000 99 -8.0672 2.00000 100 -8.0418 2.00000 101 -8.0336 2.00000 102 -7.9746 2.00000 103 -7.9718 2.00000 104 -7.9408 2.00000 105 -7.8982 2.00000 106 -7.8858 2.00000 107 -7.8201 2.00000 108 -7.8089 2.00000 109 -7.7641 2.00000 110 -7.6288 2.00000 111 -7.6063 2.00000 112 -7.5955 2.00000 113 -7.5637 2.00000 114 -7.4677 2.00000 115 -7.3825 2.00000 116 -7.2240 2.00000 117 -7.0608 2.00000 118 -6.9267 2.00000 119 -6.9223 2.00000 120 -6.8515 2.00000 121 -6.8039 2.00000 122 -6.7619 2.00000 123 -6.6682 2.00000 124 -6.6569 2.00000 125 -6.4581 2.00000 126 -6.4557 2.00000 127 -6.3283 2.00000 128 -6.3024 2.00000 129 -6.2560 2.00000 130 -6.2543 2.00000 131 -6.1175 2.00000 132 -6.0614 2.00000 133 -5.5351 2.00000 134 -5.4654 2.00000 135 -5.3586 2.00000 136 -5.2779 2.00000 137 -5.1980 2.00000 138 -5.0998 2.00000 139 -5.0196 2.00000 140 -4.8118 2.00000 141 -4.6890 2.00000 142 -4.6605 2.00000 143 -4.5425 2.00000 144 -4.4535 2.00000 145 -4.4510 2.00000 146 -4.4015 2.00000 147 -4.1578 2.00000 148 -4.1487 2.00000 149 -4.1321 2.00000 150 -4.0946 2.00000 151 -4.0091 2.00000 152 -3.9853 2.00000 153 -3.6762 2.00000 154 -3.5854 2.00000 155 -2.7086 2.00000 156 -2.6682 2.00000 157 -2.5707 2.00000 158 -2.4592 2.00000 159 -2.3025 2.00000 160 -2.3021 2.00000 161 -1.3557 0.00000 162 -0.0211 0.00000 163 0.1750 0.00000 164 0.5688 0.00000 165 1.1603 0.00000 166 1.4105 0.00000 167 1.8637 0.00000 168 1.8715 0.00000 169 1.9545 0.00000 170 2.0531 0.00000 171 2.1318 0.00000 172 2.3963 0.00000 173 2.4772 0.00000 174 2.4868 0.00000 175 2.6180 0.00000 176 2.8009 0.00000 177 2.8711 0.00000 178 2.8877 0.00000 179 2.9456 0.00000 180 3.0535 0.00000 181 3.0944 0.00000 182 3.2267 0.00000 183 3.2657 0.00000 184 3.3732 0.00000 185 3.3918 0.00000 186 3.5339 0.00000 187 3.6410 0.00000 188 3.8102 0.00000 189 3.8176 0.00000 190 3.8695 0.00000 191 3.9261 0.00000 192 4.0349 0.00000 193 4.1121 0.00000 194 4.1488 0.00000 195 4.2329 0.00000 196 4.2336 0.00000 197 4.3303 0.00000 198 4.4664 0.00000 199 4.5096 0.00000 200 4.5891 0.00000 201 4.8234 0.00000 202 5.0255 0.00000 203 5.0745 0.00000 204 5.1205 0.00000 205 5.1357 0.00000 206 5.1895 0.00000 207 5.2727 0.00000 208 5.2901 0.00000 209 5.3453 0.00000 210 5.3745 0.00000 211 5.3961 0.00000 212 5.4545 0.00000 213 5.5313 0.00000 214 5.5374 0.00000 215 5.6031 0.00000 216 5.6167 0.00000 217 5.6703 0.00000 218 5.7786 0.00000 219 5.7920 0.00000 220 5.7932 0.00000 221 5.8143 0.00000 222 5.9066 0.00000 223 6.0142 0.00000 224 6.0522 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6111 2.00000 2 -28.6018 2.00000 3 -26.1506 2.00000 4 -26.1396 2.00000 5 -25.7368 2.00000 6 -25.6979 2.00000 7 -25.5488 2.00000 8 -25.5147 2.00000 9 -25.4583 2.00000 10 -25.3426 2.00000 11 -25.1453 2.00000 12 -25.1289 2.00000 13 -24.8089 2.00000 14 -24.7974 2.00000 15 -24.7567 2.00000 16 -24.7460 2.00000 17 -24.5310 2.00000 18 -24.5132 2.00000 19 -24.3077 2.00000 20 -24.2913 2.00000 21 -24.1718 2.00000 22 -24.1093 2.00000 23 -23.3508 2.00000 24 -23.3391 2.00000 25 -23.2454 2.00000 26 -23.2452 2.00000 27 -22.2193 2.00000 28 -22.2183 2.00000 29 -21.9862 2.00000 30 -21.9824 2.00000 31 -21.6955 2.00000 32 -21.6389 2.00000 33 -21.4303 2.00000 34 -21.3671 2.00000 35 -20.7147 2.00000 36 -20.6425 2.00000 37 -20.6063 2.00000 38 -20.5841 2.00000 39 -20.3939 2.00000 40 -20.3709 2.00000 41 -14.8780 2.00000 42 -14.7067 2.00000 43 -14.0194 2.00000 44 -13.9771 2.00000 45 -13.8859 2.00000 46 -13.8402 2.00000 47 -13.4095 2.00000 48 -13.3124 2.00000 49 -13.1475 2.00000 50 -13.1358 2.00000 51 -12.8710 2.00000 52 -12.8476 2.00000 53 -12.6162 2.00000 54 -12.5557 2.00000 55 -12.0053 2.00000 56 -11.9962 2.00000 57 -11.6654 2.00000 58 -11.5661 2.00000 59 -11.5509 2.00000 60 -11.3452 2.00000 61 -11.1819 2.00000 62 -11.1537 2.00000 63 -11.1253 2.00000 64 -11.0315 2.00000 65 -10.9849 2.00000 66 -10.9600 2.00000 67 -10.8146 2.00000 68 -10.6762 2.00000 69 -10.5116 2.00000 70 -10.4900 2.00000 71 -10.3117 2.00000 72 -10.3089 2.00000 73 -10.1958 2.00000 74 -10.1742 2.00000 75 -10.1689 2.00000 76 -10.1140 2.00000 77 -10.0988 2.00000 78 -10.0000 2.00000 79 -9.7968 2.00000 80 -9.7821 2.00000 81 -9.6960 2.00000 82 -9.6666 2.00000 83 -9.5109 2.00000 84 -9.4600 2.00000 85 -9.1974 2.00000 86 -9.0144 2.00000 87 -8.8705 2.00000 88 -8.7364 2.00000 89 -8.6324 2.00000 90 -8.5818 2.00000 91 -8.4171 2.00000 92 -8.3862 2.00000 93 -8.3692 2.00000 94 -8.3465 2.00000 95 -8.2748 2.00000 96 -8.2701 2.00000 97 -8.2220 2.00000 98 -8.1461 2.00000 99 -8.0980 2.00000 100 -8.0842 2.00000 101 -8.0646 2.00000 102 -8.0384 2.00000 103 -8.0357 2.00000 104 -8.0048 2.00000 105 -7.9147 2.00000 106 -7.8492 2.00000 107 -7.8156 2.00000 108 -7.7338 2.00000 109 -7.6905 2.00000 110 -7.6774 2.00000 111 -7.6297 2.00000 112 -7.6274 2.00000 113 -7.5769 2.00000 114 -7.5591 2.00000 115 -7.3824 2.00000 116 -7.2930 2.00000 117 -7.0004 2.00000 118 -6.9881 2.00000 119 -6.8880 2.00000 120 -6.8250 2.00000 121 -6.8091 2.00000 122 -6.7840 2.00000 123 -6.6031 2.00000 124 -6.5825 2.00000 125 -6.4718 2.00000 126 -6.4455 2.00000 127 -6.3894 2.00000 128 -6.3156 2.00000 129 -6.2740 2.00000 130 -6.2515 2.00000 131 -6.1720 2.00000 132 -6.1505 2.00000 133 -5.5577 2.00000 134 -5.5138 2.00000 135 -5.3484 2.00000 136 -5.2891 2.00000 137 -5.1330 2.00000 138 -5.0908 2.00000 139 -4.9593 2.00000 140 -4.8743 2.00000 141 -4.6832 2.00000 142 -4.6675 2.00000 143 -4.5261 2.00000 144 -4.4995 2.00000 145 -4.4603 2.00000 146 -4.4333 2.00000 147 -4.1975 2.00000 148 -4.1908 2.00000 149 -4.0888 2.00000 150 -4.0439 2.00000 151 -4.0083 2.00000 152 -4.0039 2.00000 153 -3.6485 2.00000 154 -3.6015 2.00000 155 -2.6863 2.00000 156 -2.6679 2.00000 157 -2.5423 2.00000 158 -2.4863 2.00000 159 -2.3087 2.00000 160 -2.3076 2.00000 161 -0.9679 0.00000 162 -0.1763 0.00000 163 0.5083 0.00000 164 0.6471 0.00000 165 0.9080 0.00000 166 1.3834 0.00000 167 1.5774 0.00000 168 1.7299 0.00000 169 1.9283 0.00000 170 2.1251 0.00000 171 2.2143 0.00000 172 2.3747 0.00000 173 2.5040 0.00000 174 2.5961 0.00000 175 2.6144 0.00000 176 2.7060 0.00000 177 2.8470 0.00000 178 2.9740 0.00000 179 3.0489 0.00000 180 3.1006 0.00000 181 3.1415 0.00000 182 3.1758 0.00000 183 3.3410 0.00000 184 3.3902 0.00000 185 3.4382 0.00000 186 3.5374 0.00000 187 3.5776 0.00000 188 3.6065 0.00000 189 3.7757 0.00000 190 3.9318 0.00000 191 4.0305 0.00000 192 4.1234 0.00000 193 4.2426 0.00000 194 4.2912 0.00000 195 4.3368 0.00000 196 4.4319 0.00000 197 4.4730 0.00000 198 4.4763 0.00000 199 4.6460 0.00000 200 4.6541 0.00000 201 4.7370 0.00000 202 4.8314 0.00000 203 4.8900 0.00000 204 4.9913 0.00000 205 5.0149 0.00000 206 5.1386 0.00000 207 5.1735 0.00000 208 5.2311 0.00000 209 5.2813 0.00000 210 5.3145 0.00000 211 5.3470 0.00000 212 5.3938 0.00000 213 5.5055 0.00000 214 5.5538 0.00000 215 5.6515 0.00000 216 5.6654 0.00000 217 5.7595 0.00000 218 5.8078 0.00000 219 5.8156 0.00000 220 5.8717 0.00000 221 5.8854 0.00000 222 5.8897 0.00000 223 5.9636 0.00000 224 6.0325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6085 2.00000 2 -28.6085 2.00000 3 -26.1458 2.00000 4 -26.1458 2.00000 5 -25.7039 2.00000 6 -25.7039 2.00000 7 -25.5984 2.00000 8 -25.5984 2.00000 9 -25.2999 2.00000 10 -25.2999 2.00000 11 -25.1684 2.00000 12 -25.1684 2.00000 13 -24.8039 2.00000 14 -24.8039 2.00000 15 -24.7067 2.00000 16 -24.7067 2.00000 17 -24.4612 2.00000 18 -24.4612 2.00000 19 -24.4250 2.00000 20 -24.4250 2.00000 21 -24.1437 2.00000 22 -24.1437 2.00000 23 -23.3439 2.00000 24 -23.3439 2.00000 25 -23.2458 2.00000 26 -23.2458 2.00000 27 -22.2224 2.00000 28 -22.2224 2.00000 29 -21.9478 2.00000 30 -21.9478 2.00000 31 -21.6930 2.00000 32 -21.6930 2.00000 33 -21.4171 2.00000 34 -21.4171 2.00000 35 -20.6794 2.00000 36 -20.6794 2.00000 37 -20.5805 2.00000 38 -20.5805 2.00000 39 -20.3842 2.00000 40 -20.3842 2.00000 41 -14.7717 2.00000 42 -14.7717 2.00000 43 -13.9681 2.00000 44 -13.9681 2.00000 45 -13.7046 2.00000 46 -13.7046 2.00000 47 -13.5331 2.00000 48 -13.5331 2.00000 49 -12.9532 2.00000 50 -12.9532 2.00000 51 -12.8458 2.00000 52 -12.8458 2.00000 53 -12.7249 2.00000 54 -12.7249 2.00000 55 -11.9520 2.00000 56 -11.9520 2.00000 57 -11.7359 2.00000 58 -11.7359 2.00000 59 -11.5404 2.00000 60 -11.5404 2.00000 61 -11.1703 2.00000 62 -11.1703 2.00000 63 -11.0860 2.00000 64 -11.0860 2.00000 65 -10.9483 2.00000 66 -10.9483 2.00000 67 -10.7920 2.00000 68 -10.7920 2.00000 69 -10.5243 2.00000 70 -10.5243 2.00000 71 -10.3762 2.00000 72 -10.3762 2.00000 73 -10.2119 2.00000 74 -10.2119 2.00000 75 -10.1397 2.00000 76 -10.1397 2.00000 77 -9.8608 2.00000 78 -9.8608 2.00000 79 -9.8452 2.00000 80 -9.8452 2.00000 81 -9.7705 2.00000 82 -9.7705 2.00000 83 -9.4654 2.00000 84 -9.4654 2.00000 85 -9.1102 2.00000 86 -9.1102 2.00000 87 -8.7423 2.00000 88 -8.7423 2.00000 89 -8.5648 2.00000 90 -8.5648 2.00000 91 -8.4728 2.00000 92 -8.4728 2.00000 93 -8.3285 2.00000 94 -8.3285 2.00000 95 -8.3089 2.00000 96 -8.3089 2.00000 97 -8.1718 2.00000 98 -8.1718 2.00000 99 -8.0577 2.00000 100 -8.0577 2.00000 101 -8.0417 2.00000 102 -8.0417 2.00000 103 -7.9009 2.00000 104 -7.9009 2.00000 105 -7.8674 2.00000 106 -7.8674 2.00000 107 -7.8025 2.00000 108 -7.8025 2.00000 109 -7.7700 2.00000 110 -7.7700 2.00000 111 -7.5983 2.00000 112 -7.5983 2.00000 113 -7.5514 2.00000 114 -7.5514 2.00000 115 -7.3172 2.00000 116 -7.3172 2.00000 117 -7.0088 2.00000 118 -7.0088 2.00000 119 -6.9295 2.00000 120 -6.9295 2.00000 121 -6.7878 2.00000 122 -6.7878 2.00000 123 -6.5646 2.00000 124 -6.5646 2.00000 125 -6.4223 2.00000 126 -6.4223 2.00000 127 -6.3417 2.00000 128 -6.3417 2.00000 129 -6.2748 2.00000 130 -6.2748 2.00000 131 -6.0975 2.00000 132 -6.0975 2.00000 133 -5.4842 2.00000 134 -5.4842 2.00000 135 -5.3208 2.00000 136 -5.3208 2.00000 137 -5.1525 2.00000 138 -5.1525 2.00000 139 -4.9086 2.00000 140 -4.9086 2.00000 141 -4.6402 2.00000 142 -4.6402 2.00000 143 -4.5149 2.00000 144 -4.5149 2.00000 145 -4.4449 2.00000 146 -4.4449 2.00000 147 -4.1886 2.00000 148 -4.1886 2.00000 149 -4.0646 2.00000 150 -4.0646 2.00000 151 -4.0242 2.00000 152 -4.0242 2.00000 153 -3.6304 2.00000 154 -3.6304 2.00000 155 -2.6813 2.00000 156 -2.6813 2.00000 157 -2.5156 2.00000 158 -2.5156 2.00000 159 -2.3078 2.00000 160 -2.3078 2.00000 161 -0.8892 0.00000 162 -0.8892 0.00000 163 0.5689 0.00000 164 0.5689 0.00000 165 1.4260 0.00000 166 1.4260 0.00000 167 1.6723 0.00000 168 1.6723 0.00000 169 2.0438 0.00000 170 2.0438 0.00000 171 2.2805 0.00000 172 2.2805 0.00000 173 2.6071 0.00000 174 2.6071 0.00000 175 2.6870 0.00000 176 2.6870 0.00000 177 2.8741 0.00000 178 2.8741 0.00000 179 2.9930 0.00000 180 2.9930 0.00000 181 3.1104 0.00000 182 3.1104 0.00000 183 3.2964 0.00000 184 3.2964 0.00000 185 3.4616 0.00000 186 3.4616 0.00000 187 3.6049 0.00000 188 3.6049 0.00000 189 3.8230 0.00000 190 3.8230 0.00000 191 3.9535 0.00000 192 3.9535 0.00000 193 4.3200 0.00000 194 4.3200 0.00000 195 4.4104 0.00000 196 4.4104 0.00000 197 4.4445 0.00000 198 4.4445 0.00000 199 4.6115 0.00000 200 4.6115 0.00000 201 4.8308 0.00000 202 4.8308 0.00000 203 4.9079 0.00000 204 4.9079 0.00000 205 4.9899 0.00000 206 4.9899 0.00000 207 5.2240 0.00000 208 5.2240 0.00000 209 5.3687 0.00000 210 5.3687 0.00000 211 5.4353 0.00000 212 5.4353 0.00000 213 5.4942 0.00000 214 5.4942 0.00000 215 5.6399 0.00000 216 5.6399 0.00000 217 5.7691 0.00000 218 5.7691 0.00000 219 5.9284 0.00000 220 5.9284 0.00000 221 6.0100 0.00000 222 6.0100 0.00000 223 6.0684 0.00000 224 6.0684 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6068 2.00000 2 -28.6061 2.00000 3 -26.1451 2.00000 4 -26.1435 2.00000 5 -25.6971 2.00000 6 -25.6963 2.00000 7 -25.6153 2.00000 8 -25.6130 2.00000 9 -25.2950 2.00000 10 -25.2750 2.00000 11 -25.2118 2.00000 12 -25.1634 2.00000 13 -24.8051 2.00000 14 -24.8011 2.00000 15 -24.7712 2.00000 16 -24.7539 2.00000 17 -24.5281 2.00000 18 -24.5087 2.00000 19 -24.3009 2.00000 20 -24.2970 2.00000 21 -24.1388 2.00000 22 -24.1365 2.00000 23 -23.3484 2.00000 24 -23.3406 2.00000 25 -23.2485 2.00000 26 -23.2432 2.00000 27 -22.2199 2.00000 28 -22.2183 2.00000 29 -21.9881 2.00000 30 -21.9849 2.00000 31 -21.6995 2.00000 32 -21.6186 2.00000 33 -21.4310 2.00000 34 -21.3752 2.00000 35 -20.7252 2.00000 36 -20.6548 2.00000 37 -20.5907 2.00000 38 -20.5792 2.00000 39 -20.3997 2.00000 40 -20.3650 2.00000 41 -14.8120 2.00000 42 -14.8095 2.00000 43 -13.9766 2.00000 44 -13.9712 2.00000 45 -13.8109 2.00000 46 -13.7717 2.00000 47 -13.4934 2.00000 48 -13.4356 2.00000 49 -13.1516 2.00000 50 -13.1155 2.00000 51 -12.8832 2.00000 52 -12.8615 2.00000 53 -12.6201 2.00000 54 -12.5636 2.00000 55 -11.9197 2.00000 56 -11.8269 2.00000 57 -11.7272 2.00000 58 -11.7267 2.00000 59 -11.5162 2.00000 60 -11.3378 2.00000 61 -11.2129 2.00000 62 -11.1299 2.00000 63 -11.0893 2.00000 64 -11.0800 2.00000 65 -10.9847 2.00000 66 -10.9353 2.00000 67 -10.8390 2.00000 68 -10.7019 2.00000 69 -10.5619 2.00000 70 -10.3712 2.00000 71 -10.3565 2.00000 72 -10.2195 2.00000 73 -10.1888 2.00000 74 -10.1836 2.00000 75 -10.1653 2.00000 76 -10.1570 2.00000 77 -10.0395 2.00000 78 -10.0089 2.00000 79 -9.7874 2.00000 80 -9.7753 2.00000 81 -9.7538 2.00000 82 -9.7153 2.00000 83 -9.5080 2.00000 84 -9.3841 2.00000 85 -9.1832 2.00000 86 -9.1729 2.00000 87 -8.7881 2.00000 88 -8.7831 2.00000 89 -8.6718 2.00000 90 -8.6041 2.00000 91 -8.4001 2.00000 92 -8.3834 2.00000 93 -8.3445 2.00000 94 -8.3215 2.00000 95 -8.2880 2.00000 96 -8.2868 2.00000 97 -8.2125 2.00000 98 -8.1812 2.00000 99 -8.1402 2.00000 100 -8.1257 2.00000 101 -8.0432 2.00000 102 -8.0252 2.00000 103 -7.9384 2.00000 104 -7.9068 2.00000 105 -7.8864 2.00000 106 -7.8317 2.00000 107 -7.8247 2.00000 108 -7.7366 2.00000 109 -7.7055 2.00000 110 -7.6617 2.00000 111 -7.6585 2.00000 112 -7.6301 2.00000 113 -7.5877 2.00000 114 -7.5300 2.00000 115 -7.4056 2.00000 116 -7.2328 2.00000 117 -7.1001 2.00000 118 -7.0036 2.00000 119 -6.9232 2.00000 120 -6.8307 2.00000 121 -6.8088 2.00000 122 -6.7715 2.00000 123 -6.6147 2.00000 124 -6.5060 2.00000 125 -6.4947 2.00000 126 -6.4267 2.00000 127 -6.4169 2.00000 128 -6.3482 2.00000 129 -6.2652 2.00000 130 -6.2568 2.00000 131 -6.1635 2.00000 132 -6.1478 2.00000 133 -5.5778 2.00000 134 -5.4876 2.00000 135 -5.3438 2.00000 136 -5.2749 2.00000 137 -5.1157 2.00000 138 -5.1148 2.00000 139 -4.9683 2.00000 140 -4.8859 2.00000 141 -4.6648 2.00000 142 -4.6467 2.00000 143 -4.5548 2.00000 144 -4.5267 2.00000 145 -4.4836 2.00000 146 -4.4023 2.00000 147 -4.1825 2.00000 148 -4.1652 2.00000 149 -4.1014 2.00000 150 -4.0622 2.00000 151 -4.0302 2.00000 152 -3.9837 2.00000 153 -3.6478 2.00000 154 -3.5954 2.00000 155 -2.6809 2.00000 156 -2.6745 2.00000 157 -2.5644 2.00000 158 -2.4619 2.00000 159 -2.3261 2.00000 160 -2.2873 2.00000 161 -0.6051 0.00000 162 -0.5742 0.00000 163 0.3745 0.00000 164 0.5228 0.00000 165 1.1092 0.00000 166 1.1603 0.00000 167 1.7184 0.00000 168 1.8783 0.00000 169 2.0608 0.00000 170 2.1244 0.00000 171 2.2346 0.00000 172 2.3765 0.00000 173 2.5248 0.00000 174 2.5269 0.00000 175 2.7795 0.00000 176 2.7809 0.00000 177 2.8971 0.00000 178 2.9559 0.00000 179 3.0716 0.00000 180 3.1283 0.00000 181 3.1592 0.00000 182 3.1971 0.00000 183 3.3680 0.00000 184 3.4019 0.00000 185 3.4264 0.00000 186 3.5529 0.00000 187 3.5731 0.00000 188 3.6597 0.00000 189 3.6723 0.00000 190 3.7682 0.00000 191 3.9798 0.00000 192 4.0302 0.00000 193 4.1657 0.00000 194 4.1904 0.00000 195 4.2987 0.00000 196 4.4140 0.00000 197 4.5456 0.00000 198 4.5574 0.00000 199 4.6736 0.00000 200 4.6912 0.00000 201 4.8139 0.00000 202 4.8181 0.00000 203 4.8631 0.00000 204 4.8791 0.00000 205 4.9458 0.00000 206 5.0520 0.00000 207 5.1050 0.00000 208 5.1544 0.00000 209 5.2161 0.00000 210 5.3641 0.00000 211 5.4259 0.00000 212 5.4631 0.00000 213 5.5227 0.00000 214 5.5407 0.00000 215 5.5919 0.00000 216 5.6065 0.00000 217 5.6489 0.00000 218 5.7366 0.00000 219 5.7804 0.00000 220 5.7964 0.00000 221 5.8295 0.00000 222 5.8858 0.00000 223 5.9238 0.00000 224 5.9744 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.984 -0.002 0.010 -0.009 -0.004 0.021 -0.018 -0.000 -0.002 6.903 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.904 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.004 10.341 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.001 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.004 -0.036 0.026 -0.001 0.004 -0.004 0.004 0.014 -0.010 -0.021 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 0.000 -0.002 -0.002 -0.004 -0.012 -0.036 0.001 0.007 0.097 -0.012 -0.001 -0.011 0.002 -0.005 -0.001 0.001 0.014 -0.006 0.026 -0.002 0.002 -0.012 0.113 -0.000 0.001 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 0.000 -0.005 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.012 0.006 0.014 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.010 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.021 0.001 -0.004 0.014 -0.015 0.000 -0.002 0.002 0.012 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288362 Edisp (eV): -5.41168 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81105.43174 81626.32982-88168.08999 -343.33334 302.55812 393.85101 Hartree 85865.26465 86251.96000-80332.52690 -210.10947 135.55659 241.32351 E(xc) -1471.05220 -1470.25999 -1473.49058 -0.60496 0.89385 1.13793 Local ************************164137.39088 536.11392 -397.31166 -605.85162 n-local -842.74283 -834.35902 -858.92208 -2.04527 -1.29655 0.55236 augment 207.52403 208.25008 219.79733 1.12049 -2.72938 -1.74021 Kinetic 6077.78201 6074.02346 6265.93844 18.08506 -37.73598 -29.17101 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85450 -6.77609 -6.01507 0.15172 -0.07698 -0.03295 ------------------------------------------------------------------------------------- Total 4.07299 1.07924 -3.17932 -0.62185 -0.14198 0.06904 in kB 3.51582 0.93161 -2.74440 -0.53678 -0.12256 0.05959 external pressure = 0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.566E+01 -.133E+01 0.148E+03 -.467E+01 0.151E+01 -.150E+03 -.950E+00 -.184E+00 0.121E+01 -.506E-04 -.438E-04 -.407E-03 0.566E+01 -.133E+01 0.148E+03 -.467E+01 0.151E+01 -.150E+03 -.950E+00 -.184E+00 0.121E+01 -.506E-04 -.438E-04 -.407E-03 -.465E+01 0.105E+01 -.288E+03 0.449E+01 -.166E+01 0.287E+03 0.164E+00 0.562E+00 0.109E+01 -.105E-03 -.379E-04 -.821E-03 -.465E+01 0.105E+01 -.288E+03 0.449E+01 -.166E+01 0.287E+03 0.164E+00 0.562E+00 0.109E+01 -.105E-03 -.379E-04 -.821E-03 -.414E+01 -.375E+01 -.297E+03 0.344E+01 0.547E+01 0.291E+03 0.699E+00 -.167E+01 0.595E+01 -.115E-03 0.150E-03 0.237E-02 -.118E+01 0.815E+01 0.999E+03 0.222E+00 -.104E+02 -.100E+04 0.943E+00 0.207E+01 0.444E+01 -.627E-03 -.937E-03 -.721E-02 -.414E+01 -.375E+01 -.297E+03 0.344E+01 0.547E+01 0.291E+03 0.699E+00 -.167E+01 0.595E+01 -.115E-03 0.150E-03 0.237E-02 -.118E+01 0.815E+01 0.999E+03 0.222E+00 -.104E+02 -.100E+04 0.943E+00 0.207E+01 0.444E+01 -.627E-03 -.937E-03 -.721E-02 -.190E+03 0.117E+03 -.215E+03 0.226E+03 -.140E+03 0.207E+03 -.360E+02 0.224E+02 0.794E+01 -.738E-04 -.185E-03 0.304E-02 0.204E+03 -.124E+03 0.120E+04 -.237E+03 0.147E+03 -.123E+04 0.333E+02 -.233E+02 0.252E+02 0.350E-03 -.812E-03 -.639E-02 -.190E+03 0.117E+03 -.215E+03 0.226E+03 -.140E+03 0.207E+03 -.360E+02 0.224E+02 0.794E+01 -.738E-04 -.185E-03 0.304E-02 0.204E+03 -.124E+03 0.120E+04 -.237E+03 0.147E+03 -.123E+04 0.333E+02 -.233E+02 0.252E+02 0.350E-03 -.812E-03 -.639E-02 0.252E+01 -.832E+02 -.878E+03 -.255E+01 0.932E+02 0.908E+03 0.466E-01 -.100E+02 -.305E+02 -.300E-03 -.681E-04 0.134E-03 -.274E+02 0.240E+03 0.123E+04 0.330E+02 -.283E+03 -.126E+04 -.554E+01 0.430E+02 0.282E+02 0.249E-02 -.228E-02 -.348E-02 0.252E+01 -.832E+02 -.878E+03 -.255E+01 0.932E+02 0.908E+03 0.466E-01 -.100E+02 -.305E+02 -.300E-03 -.681E-04 0.134E-03 -.274E+02 0.240E+03 0.123E+04 0.330E+02 -.283E+03 -.126E+04 -.554E+01 0.430E+02 0.282E+02 0.249E-02 -.228E-02 -.348E-02 -.143E+02 -.210E+03 0.132E+02 0.170E+02 0.252E+03 -.426E+02 -.271E+01 -.419E+02 0.294E+02 0.576E-03 -.313E-03 0.358E-02 0.736E+02 0.901E+02 0.458E+03 -.818E+02 -.102E+03 -.427E+03 0.819E+01 0.123E+02 -.311E+02 0.342E-03 0.628E-03 -.299E-02 -.143E+02 -.210E+03 0.132E+02 0.170E+02 0.252E+03 -.426E+02 -.271E+01 -.419E+02 0.294E+02 0.576E-03 -.313E-03 0.358E-02 0.736E+02 0.901E+02 0.458E+03 -.818E+02 -.102E+03 -.427E+03 0.819E+01 0.123E+02 -.311E+02 0.342E-03 0.628E-03 -.299E-02 0.174E+03 0.136E+03 -.198E+03 -.209E+03 -.162E+03 0.186E+03 0.346E+02 0.256E+02 0.118E+02 -.546E-03 -.453E-03 0.232E-02 -.232E+03 -.111E+03 0.104E+04 0.265E+03 0.132E+03 -.105E+04 -.339E+02 -.213E+02 0.752E+01 0.888E-03 -.893E-03 -.504E-02 0.174E+03 0.136E+03 -.198E+03 -.209E+03 -.162E+03 0.186E+03 0.346E+02 0.256E+02 0.118E+02 -.546E-03 -.453E-03 0.232E-02 -.232E+03 -.111E+03 0.104E+04 0.265E+03 0.132E+03 -.105E+04 -.339E+02 -.213E+02 0.752E+01 0.888E-03 -.893E-03 -.504E-02 -.301E+01 -.173E+02 0.191E+03 -.123E+02 0.918E+01 -.226E+03 0.153E+02 0.817E+01 0.344E+02 0.874E-03 0.183E-03 0.282E-02 0.268E+02 0.127E+02 0.628E+03 -.213E+02 -.201E+02 -.597E+03 -.548E+01 0.739E+01 -.306E+02 0.180E-02 -.137E-02 -.558E-02 -.301E+01 -.173E+02 0.191E+03 -.123E+02 0.918E+01 -.226E+03 0.153E+02 0.817E+01 0.344E+02 0.874E-03 0.183E-03 0.282E-02 0.268E+02 0.127E+02 0.628E+03 -.213E+02 -.201E+02 -.597E+03 -.548E+01 0.739E+01 -.306E+02 0.180E-02 -.137E-02 -.558E-02 -.299E+02 0.528E+02 0.110E+03 0.604E+02 -.728E+02 -.895E+02 -.304E+02 0.199E+02 -.210E+02 -.520E-03 -.192E-02 0.127E-02 0.489E+02 -.527E+02 0.775E+03 -.745E+02 0.621E+02 -.767E+03 0.257E+02 -.942E+01 -.760E+01 0.116E-02 0.412E-03 -.370E-02 -.299E+02 0.528E+02 0.110E+03 0.604E+02 -.728E+02 -.895E+02 -.304E+02 0.199E+02 -.210E+02 -.520E-03 -.192E-02 0.127E-02 0.489E+02 -.527E+02 0.775E+03 -.745E+02 0.621E+02 -.767E+03 0.257E+02 -.942E+01 -.760E+01 0.116E-02 0.412E-03 -.370E-02 0.519E+02 -.302E+02 0.177E+03 -.741E+02 0.415E+02 -.148E+03 0.222E+02 -.112E+02 -.283E+02 0.963E-03 0.192E-03 0.863E-03 -.485E+02 -.147E+02 0.502E+03 0.345E+02 0.263E+01 -.475E+03 0.139E+02 0.120E+02 -.275E+02 0.131E-02 0.494E-03 -.161E-02 0.519E+02 -.302E+02 0.177E+03 -.741E+02 0.415E+02 -.148E+03 0.222E+02 -.112E+02 -.283E+02 0.963E-03 0.192E-03 0.863E-03 -.485E+02 -.147E+02 0.502E+03 0.345E+02 0.263E+01 -.475E+03 0.139E+02 0.120E+02 -.275E+02 0.131E-02 0.494E-03 -.161E-02 -.509E+01 -.346E+00 -.801E+03 -.114E+02 0.364E+01 0.830E+03 0.164E+02 -.336E+01 -.285E+02 -.387E-03 0.326E-03 -.413E-03 0.467E+02 -.838E+01 -.110E+04 -.655E+02 0.239E+02 0.113E+04 0.188E+02 -.156E+02 -.304E+02 -.751E-03 -.146E-02 -.424E-02 -.509E+01 -.346E+00 -.801E+03 -.114E+02 0.364E+01 0.830E+03 0.164E+02 -.336E+01 -.285E+02 -.387E-03 0.326E-03 -.413E-03 0.467E+02 -.838E+01 -.110E+04 -.655E+02 0.239E+02 0.113E+04 0.188E+02 -.156E+02 -.304E+02 -.751E-03 -.146E-02 -.424E-02 0.194E+00 -.144E+01 -.751E+03 0.163E+02 0.530E+01 0.778E+03 -.165E+02 -.394E+01 -.270E+02 -.180E-02 -.163E-04 -.224E-02 -.361E+02 0.126E+02 -.110E+04 0.577E+02 0.639E+01 0.112E+04 -.215E+02 -.189E+02 -.259E+02 -.181E-02 0.961E-03 -.321E-02 0.194E+00 -.144E+01 -.751E+03 0.163E+02 0.530E+01 0.778E+03 -.165E+02 -.394E+01 -.270E+02 -.180E-02 -.163E-04 -.224E-02 -.361E+02 0.126E+02 -.110E+04 0.577E+02 0.639E+01 0.112E+04 -.215E+02 -.189E+02 -.259E+02 -.181E-02 0.961E-03 -.321E-02 -.555E+02 -.446E+01 -.113E+04 0.941E+02 -.690E+01 0.112E+04 -.387E+02 0.114E+02 0.127E+02 -.558E-02 0.285E-02 -.620E-02 0.700E+01 -.887E+01 -.411E+03 -.590E+01 0.230E+02 0.437E+03 -.109E+01 -.141E+02 -.261E+02 -.496E-03 -.143E-03 0.202E-02 -.555E+02 -.446E+01 -.113E+04 0.941E+02 -.690E+01 0.112E+04 -.387E+02 0.114E+02 0.127E+02 -.558E-02 0.285E-02 -.620E-02 0.700E+01 -.887E+01 -.411E+03 -.590E+01 0.230E+02 0.437E+03 -.109E+01 -.141E+02 -.261E+02 -.496E-03 -.143E-03 0.202E-02 0.761E+01 -.569E+02 -.227E+02 -.933E+01 0.636E+02 0.274E+02 0.167E+01 -.665E+01 -.476E+01 0.236E-04 0.277E-04 0.513E-03 -.311E+00 0.131E+02 0.171E+03 0.223E+01 -.161E+02 -.175E+03 -.199E+01 0.308E+01 0.390E+01 -.771E-04 0.560E-04 -.975E-03 0.761E+01 -.569E+02 -.227E+02 -.933E+01 0.636E+02 0.274E+02 0.167E+01 -.665E+01 -.476E+01 0.236E-04 0.277E-04 0.513E-03 -.311E+00 0.131E+02 0.171E+03 0.223E+01 -.161E+02 -.175E+03 -.199E+01 0.308E+01 0.390E+01 -.771E-04 0.560E-04 -.975E-03 -.485E+02 0.262E+02 -.645E+01 0.546E+02 -.305E+02 0.992E+01 -.613E+01 0.424E+01 -.345E+01 0.536E-04 -.644E-05 0.495E-03 0.369E+02 -.212E+02 0.165E+03 -.417E+02 0.257E+02 -.170E+03 0.480E+01 -.437E+01 0.422E+01 0.318E-05 -.411E-04 -.100E-02 -.485E+02 0.262E+02 -.645E+01 0.546E+02 -.305E+02 0.992E+01 -.613E+01 0.424E+01 -.345E+01 0.536E-04 -.644E-05 0.495E-03 0.369E+02 -.212E+02 0.165E+03 -.417E+02 0.257E+02 -.170E+03 0.480E+01 -.437E+01 0.422E+01 0.318E-05 -.411E-04 -.100E-02 0.559E+02 0.373E+02 0.819E+02 -.615E+02 -.406E+02 -.868E+02 0.568E+01 0.335E+01 0.491E+01 0.322E-04 -.130E-03 0.216E-03 -.359E+02 -.230E+02 0.113E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.387E+01 -.779E+00 -.615E-04 -.944E-04 -.744E-03 0.559E+02 0.373E+02 0.819E+02 -.615E+02 -.406E+02 -.868E+02 0.568E+01 0.335E+01 0.491E+01 0.322E-04 -.130E-03 0.216E-03 -.359E+02 -.230E+02 0.113E+03 0.421E+02 0.268E+02 -.112E+03 -.621E+01 -.387E+01 -.779E+00 -.615E-04 -.944E-04 -.744E-03 0.201E+02 -.620E+02 0.873E+01 -.223E+02 0.698E+02 -.781E+01 0.222E+01 -.783E+01 -.927E+00 -.281E-04 -.164E-04 0.489E-03 -.126E+02 0.268E+02 0.191E+03 0.136E+02 -.326E+02 -.196E+03 -.986E+00 0.588E+01 0.437E+01 0.685E-04 0.691E-04 -.946E-03 0.201E+02 -.620E+02 0.873E+01 -.223E+02 0.698E+02 -.781E+01 0.222E+01 -.783E+01 -.927E+00 -.281E-04 -.164E-04 0.489E-03 -.126E+02 0.268E+02 0.191E+03 0.136E+02 -.326E+02 -.196E+03 -.986E+00 0.588E+01 0.437E+01 0.685E-04 0.691E-04 -.946E-03 -.716E+02 -.124E+02 0.668E+02 0.792E+02 0.129E+02 -.691E+02 -.764E+01 -.546E+00 0.237E+01 0.149E-03 0.937E-04 0.115E-04 0.144E+01 -.406E+01 0.158E+03 -.471E+01 0.466E+01 -.163E+03 0.333E+01 -.548E+00 0.465E+01 -.325E-04 0.448E-04 -.826E-03 -.716E+02 -.124E+02 0.668E+02 0.792E+02 0.129E+02 -.691E+02 -.764E+01 -.546E+00 0.237E+01 0.149E-03 0.937E-04 0.115E-04 0.144E+01 -.406E+01 0.158E+03 -.471E+01 0.466E+01 -.163E+03 0.333E+01 -.548E+00 0.465E+01 -.325E-04 0.448E-04 -.826E-03 0.263E+02 0.246E+02 0.778E+02 -.284E+02 -.283E+02 -.813E+02 0.202E+01 0.369E+01 0.349E+01 -.506E-04 0.126E-04 -.166E-03 -.602E+02 -.318E+02 0.114E+03 0.671E+02 0.355E+02 -.115E+03 -.698E+01 -.357E+01 0.176E+01 0.175E-03 0.127E-03 -.460E-03 0.263E+02 0.246E+02 0.778E+02 -.284E+02 -.283E+02 -.813E+02 0.202E+01 0.369E+01 0.349E+01 -.506E-04 0.126E-04 -.166E-03 -.602E+02 -.318E+02 0.114E+03 0.671E+02 0.355E+02 -.115E+03 -.698E+01 -.357E+01 0.176E+01 0.175E-03 0.127E-03 -.460E-03 0.152E+01 -.177E+02 -.498E+02 -.261E+01 0.218E+02 0.444E+02 0.111E+01 -.406E+01 0.540E+01 -.549E-05 -.302E-05 0.201E-03 0.219E+02 0.594E+02 -.140E+03 -.226E+02 -.664E+02 0.137E+03 0.700E+00 0.695E+01 0.305E+01 -.116E-04 -.856E-04 -.444E-03 0.152E+01 -.177E+02 -.498E+02 -.261E+01 0.218E+02 0.444E+02 0.111E+01 -.406E+01 0.540E+01 -.549E-05 -.302E-05 0.201E-03 0.219E+02 0.594E+02 -.140E+03 -.226E+02 -.664E+02 0.137E+03 0.700E+00 0.695E+01 0.305E+01 -.116E-04 -.856E-04 -.444E-03 -.483E+02 0.168E+02 -.106E+03 0.543E+02 -.210E+02 0.105E+03 -.604E+01 0.421E+01 0.168E+01 0.821E-04 0.128E-04 -.204E-04 -.456E+02 -.205E+02 -.148E+03 0.518E+02 0.229E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 0.810E-04 -.332E-04 -.428E-03 -.483E+02 0.168E+02 -.106E+03 0.543E+02 -.210E+02 0.105E+03 -.604E+01 0.421E+01 0.168E+01 0.821E-04 0.128E-04 -.204E-04 -.456E+02 -.205E+02 -.148E+03 0.518E+02 0.229E+02 0.145E+03 -.611E+01 -.240E+01 0.317E+01 0.810E-04 -.332E-04 -.428E-03 0.470E+02 0.163E+02 -.104E+03 -.531E+02 -.205E+02 0.102E+03 0.604E+01 0.422E+01 0.135E+01 0.791E-04 0.122E-03 0.177E-04 0.511E+02 -.177E+02 -.148E+03 -.576E+02 0.199E+02 0.145E+03 0.645E+01 -.225E+01 0.339E+01 -.487E-04 0.990E-04 -.388E-03 0.470E+02 0.163E+02 -.104E+03 -.531E+02 -.205E+02 0.102E+03 0.604E+01 0.422E+01 0.135E+01 0.791E-04 0.122E-03 0.177E-04 0.511E+02 -.177E+02 -.148E+03 -.576E+02 0.199E+02 0.145E+03 0.645E+01 -.225E+01 0.339E+01 -.487E-04 0.990E-04 -.388E-03 -.383E+01 -.134E+02 -.387E+02 0.507E+01 0.172E+02 0.331E+02 -.127E+01 -.375E+01 0.557E+01 -.117E-03 -.866E-04 0.280E-03 -.134E+02 0.690E+02 -.162E+03 0.137E+02 -.767E+02 0.161E+03 -.197E+00 0.767E+01 0.170E+01 -.139E-04 -.317E-04 -.570E-03 -.383E+01 -.134E+02 -.387E+02 0.507E+01 0.172E+02 0.331E+02 -.127E+01 -.375E+01 0.557E+01 -.117E-03 -.866E-04 0.280E-03 -.134E+02 0.690E+02 -.162E+03 0.137E+02 -.767E+02 0.161E+03 -.197E+00 0.767E+01 0.170E+01 -.139E-04 -.317E-04 -.570E-03 0.291E+02 -.720E+02 -.183E+03 -.324E+02 0.794E+02 0.182E+03 0.328E+01 -.747E+01 0.113E+01 -.189E-03 -.306E-04 -.910E-03 0.399E+02 0.105E+02 -.112E+01 -.465E+02 -.120E+02 -.329E+01 0.662E+01 0.150E+01 0.439E+01 -.998E-05 0.210E-04 0.480E-03 0.291E+02 -.720E+02 -.183E+03 -.324E+02 0.794E+02 0.182E+03 0.328E+01 -.747E+01 0.113E+01 -.189E-03 -.306E-04 -.910E-03 0.399E+02 0.105E+02 -.112E+01 -.465E+02 -.120E+02 -.329E+01 0.662E+01 0.150E+01 0.439E+01 -.998E-05 0.210E-04 0.480E-03 0.474E+02 0.393E+02 -.242E+03 -.521E+02 -.436E+02 0.247E+03 0.476E+01 0.439E+01 -.529E+01 -.150E-03 0.196E-04 -.958E-03 -.327E+02 0.196E+02 -.976E+01 0.390E+02 -.221E+02 0.587E+01 -.631E+01 0.257E+01 0.384E+01 0.252E-04 -.705E-04 0.487E-03 0.474E+02 0.393E+02 -.242E+03 -.521E+02 -.436E+02 0.247E+03 0.476E+01 0.439E+01 -.529E+01 -.150E-03 0.196E-04 -.958E-03 -.327E+02 0.196E+02 -.976E+01 0.390E+02 -.221E+02 0.587E+01 -.631E+01 0.257E+01 0.384E+01 0.252E-04 -.705E-04 0.487E-03 ----------------------------------------------------------------------------------------------- 0.704E+01 0.115E+02 0.191E+03 0.533E-12 0.952E-12 -.946E-11 -.703E+01 -.115E+02 -.191E+03 -.485E-02 -.932E-02 -.816E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05460 -0.18747 15.18458 0.059484 0.000103 -0.027788 3.55063 4.76283 15.18458 0.059484 0.000103 -0.027788 6.79193 9.18372 21.22777 -0.009444 -0.050072 0.016089 3.18669 4.23343 21.22777 -0.009444 -0.050072 0.016089 3.17068 8.16257 18.99258 0.015169 0.054920 0.065114 4.06024 1.43894 12.79569 -0.012139 -0.144313 -0.034982 6.77592 3.21227 18.99258 0.015169 0.054920 0.065114 0.45501 6.38923 12.79569 -0.012139 -0.144313 -0.034982 0.80140 2.39569 18.84951 0.076396 0.027697 -0.025677 6.57979 7.24172 12.26813 0.096885 -0.141082 -0.003296 4.40664 7.34598 18.84951 0.076396 0.027697 -0.025677 2.97456 2.29143 12.26813 0.096885 -0.141082 -0.003296 3.15735 8.66902 20.48405 0.012931 0.006745 -0.051919 4.24879 0.17625 12.09435 -0.003466 0.069583 0.171780 6.76259 3.71872 20.48405 0.012931 0.006745 -0.051919 0.64356 5.12655 12.09435 -0.003466 0.069583 0.171780 3.16403 9.34603 18.16436 0.022947 0.003195 0.012904 3.69569 1.08133 14.27178 0.012331 -0.019514 -0.030076 6.76926 4.39573 18.16436 0.022947 0.003195 0.012904 0.09045 6.03163 14.27178 0.012331 -0.019514 -0.030076 1.99223 7.28688 18.81238 -0.075667 0.008960 -0.026452 5.33374 2.24468 12.85380 0.015302 -0.022518 0.012520 5.59746 2.33659 18.81238 -0.075667 0.008960 -0.026452 1.72851 7.19497 12.85380 0.015302 -0.022518 0.012520 1.26408 0.63334 16.61588 -0.018173 0.019074 0.032438 5.66264 8.66912 14.13397 0.016690 0.022966 -0.102225 4.86932 5.58363 16.61588 -0.018173 0.019074 0.032438 2.05741 3.71882 14.13397 0.016690 0.022966 -0.102225 1.91124 4.97079 16.57643 0.024175 -0.062050 -0.052294 5.02539 4.64847 13.86814 0.039093 0.042767 0.000389 5.51648 0.02049 16.57643 0.024175 -0.062050 -0.052294 1.42015 9.59877 13.86814 0.039093 0.042767 0.000389 0.70045 7.79110 15.97218 -0.026911 0.024624 0.029398 6.89635 1.88386 14.80024 -0.057897 -0.060153 0.024192 4.30568 2.84081 15.97218 -0.026911 0.024624 0.029398 3.29112 6.83415 14.80024 -0.057897 -0.060153 0.024192 1.15537 0.61394 20.73096 -0.050460 -0.085276 -0.009146 1.08049 7.83126 21.92061 -0.058721 -0.003077 0.054823 4.76061 5.56424 20.73096 -0.050460 -0.085276 -0.009146 4.68573 2.88097 21.92061 -0.058721 -0.003077 0.054823 1.58249 5.49416 20.60244 0.060473 -0.083449 0.026009 1.67163 2.99717 22.03085 0.081810 0.026257 0.038297 5.18773 0.54386 20.60244 0.060473 -0.083449 0.026009 5.27687 7.94746 22.03085 0.081810 0.026257 0.038297 2.98103 5.30406 23.09541 -0.005882 0.039316 -0.090230 3.23097 3.39870 19.39481 0.013107 0.008343 0.012983 6.58627 0.35376 23.09541 -0.005882 0.039316 -0.090230 6.83620 8.34900 19.39481 0.013107 0.008343 0.012983 1.08258 1.40043 17.18653 -0.069808 0.007195 -0.051490 6.06301 8.06753 13.36975 -0.065236 0.036593 0.101179 4.68782 6.35072 17.18653 -0.069808 0.007195 -0.051490 2.45778 3.11724 13.36975 -0.065236 0.036593 0.101179 1.99059 0.14158 17.04705 -0.010524 -0.049652 0.000123 5.05318 9.23535 13.59286 0.004675 0.043809 -0.144876 5.59582 5.09188 17.04705 -0.010524 -0.049652 0.000123 1.44794 4.28505 13.59286 0.004675 0.043809 -0.144876 1.22147 4.58831 15.99206 0.004659 0.077626 0.021264 5.87680 5.16094 13.96695 -0.079977 -0.052157 0.023920 4.82670 9.53860 15.99206 0.004659 0.077626 0.021264 2.27156 0.21064 13.96695 -0.079977 -0.052157 0.023920 1.63325 5.90621 16.67486 -0.032702 0.027384 -0.021594 5.17449 3.84795 13.28877 0.021440 0.051858 0.018953 5.23848 0.95591 16.67486 -0.032702 0.027384 -0.021594 1.56925 8.79824 13.28877 0.021440 0.051858 0.018953 1.63763 7.85438 15.67744 -0.007788 0.030322 0.003213 6.29526 1.99263 13.95797 0.049581 0.043871 0.005952 5.24286 2.90409 15.67744 -0.007788 0.030322 0.003213 2.69002 6.94292 13.95797 0.049581 0.043871 0.005952 0.34868 7.08259 15.28217 -0.019272 0.031842 -0.005372 0.53785 2.32165 14.57305 -0.011805 0.030305 -0.036465 3.95392 2.13229 15.28217 -0.019272 0.031842 -0.005372 4.14308 7.27194 14.57305 -0.011805 0.030305 -0.036465 0.99656 1.21301 19.92759 0.014466 0.020409 0.050109 0.99738 6.92839 21.51146 -0.015294 0.016827 -0.015156 4.60179 6.16330 19.92759 0.014466 0.020409 0.050109 4.60262 1.97809 21.51146 -0.015294 0.016827 -0.015156 1.94841 0.05903 20.49750 0.001171 0.007666 0.070177 1.91602 8.15096 21.46952 0.020427 0.004447 -0.006355 5.55365 5.00932 20.49750 0.001171 0.007666 0.070177 5.52126 3.20066 21.46952 0.020427 0.004447 -0.006355 0.78309 4.93165 20.41129 -0.000964 0.044318 0.007760 0.83382 3.28027 21.57793 -0.086629 -0.040973 -0.075856 4.38833 -0.01865 20.41129 -0.000964 0.044318 0.007760 4.43906 8.23057 21.57793 -0.086629 -0.040973 -0.075856 1.76243 6.05395 19.77589 -0.022052 0.036375 0.010042 1.69011 2.03467 21.80339 0.028271 -0.025361 -0.050709 5.36767 1.10366 19.77589 -0.022052 0.036375 0.010042 5.29534 6.98497 21.80339 0.028271 -0.025361 -0.050709 2.56850 6.18384 22.97112 -0.009482 -0.126343 0.120409 2.43065 3.20983 18.85575 -0.030157 0.016574 0.013033 6.17373 1.23355 22.97112 -0.009482 -0.126343 0.120409 6.03589 8.16013 18.85575 -0.030157 0.016574 0.013033 -1.20090 -0.13676 23.71128 0.072793 0.064718 -0.065906 0.42128 8.01933 18.90746 0.016175 0.019301 -0.015204 2.40434 4.81354 23.71128 0.072793 0.064718 -0.065906 4.02652 3.06904 18.90746 0.016175 0.019301 -0.015204 ----------------------------------------------------------------------------------- total drift: 0.001539 0.001800 0.001349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9092026887 eV energy without entropy= -504.9092026887 energy(sigma->0) = -504.90920269 d Force = 0.9433145E-02[ 0.720E-02, 0.117E-01] d Energy = 0.9428084E-02 0.506E-05 d Force =-0.4707792E+02[-0.470E+02,-0.471E+02] d Ewald =-0.4707800E+02 0.864E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009428 1 .order -0.009433 -0.011667 -0.007200 (g-gl).g = 0.603E-01 g.g = 0.743E-01 gl.gl = 0.121E+00 g(Force) = 0.743E-01 g(Stress)= 0.000E+00 ortho = 0.303E-02 gamma = 0.49674 trial = 0.15395 opt step = 0.40208 (harmonic = 0.40208) maximal distance =0.02676222 next E = -504.915010 (d E = -0.01524) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3213249E-01 (-0.1773083E+01) number of electron 320.0000002 magnetization augmentation part 24.2882663 magnetization free energy = -0.499465384663E+03 energy without entropy= -0.499465384663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3661872E-01 (-0.3982324E-01) number of electron 320.0000002 magnetization augmentation part 24.2856652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.499502003383E+03 energy without entropy= -0.499502003383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1885001E-02 (-0.8488581E-03) number of electron 320.0000002 magnetization augmentation part 24.2875465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 1.0104 1.6329 free energy = -0.499500118382E+03 energy without entropy= -0.499500118382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3588547E-03 (-0.4679078E-03) number of electron 320.0000002 magnetization augmentation part 24.2878884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.1722 1.0066 1.0066 free energy = -0.499499759527E+03 energy without entropy= -0.499499759527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2626719E-04 (-0.9595442E-04) number of electron 320.0000002 magnetization augmentation part 24.2876663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.4104 1.0564 1.0564 0.8418 free energy = -0.499499785794E+03 energy without entropy= -0.499499785794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3219458E-04 (-0.1048480E-04) number of electron 320.0000002 magnetization augmentation part 24.2875202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.4761 1.5237 1.0695 0.9641 0.9641 free energy = -0.499499817989E+03 energy without entropy= -0.499499817989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2664659E-04 (-0.1480838E-05) number of electron 320.0000002 magnetization augmentation part 24.2875344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 2.6002 1.9545 1.0923 0.8737 0.9995 0.9995 free energy = -0.499499844635E+03 energy without entropy= -0.499499844635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2277716E-04 (-0.6345691E-06) number of electron 320.0000002 magnetization augmentation part 24.2875031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.5309 1.9380 1.0073 1.0660 1.0660 0.9937 0.9937 free energy = -0.499499867413E+03 energy without entropy= -0.499499867413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1571495E-04 (-0.1662659E-06) number of electron 320.0000002 magnetization augmentation part 24.2874965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 2.5373 2.4191 1.4847 1.4847 1.0076 0.9269 0.9862 0.9862 free energy = -0.499499883127E+03 energy without entropy= -0.499499883127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2456844E-04 (-0.2098425E-06) number of electron 320.0000002 magnetization augmentation part 24.2875012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 2.9500 2.5923 1.8492 0.9871 0.9871 1.1325 1.1325 0.8968 1.0209 free energy = -0.499499907696E+03 energy without entropy= -0.499499907696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1368701E-04 (-0.1316055E-06) number of electron 320.0000002 magnetization augmentation part 24.2875032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 3.4889 2.6283 2.1070 1.3965 1.3965 0.9927 0.9927 0.9869 0.9138 0.9138 free energy = -0.499499921383E+03 energy without entropy= -0.499499921383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1485422E-04 (-0.1067561E-06) number of electron 320.0000002 magnetization augmentation part 24.2874905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 4.3481 2.4120 2.4120 1.5292 1.5292 0.9979 0.9979 0.9434 0.8600 0.9273 0.9273 free energy = -0.499499936237E+03 energy without entropy= -0.499499936237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 460( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5074697E-05 (-0.4274063E-07) number of electron 320.0000002 magnetization augmentation part 24.2874905 magnetization free energy = -0.499499941312E+03 energy without entropy= -0.499499941312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7180 2 -41.7180 3 -44.7957 4 -44.7957 5-100.1517 6 -96.3802 7-100.1517 8 -96.3802 9 -79.9150 10 -75.9662 11 -79.9150 12 -75.9662 13 -80.2423 14 -75.8160 15 -80.2423 16 -75.8160 17 -79.4959 18 -76.3452 19 -79.4959 20 -76.3452 21 -79.8512 22 -76.2450 23 -79.8512 24 -76.2450 25 -78.5158 26 -77.1083 27 -78.5158 28 -77.1083 29 -78.5926 30 -76.7818 31 -78.5926 32 -76.7818 33 -77.5544 34 -77.4115 35 -77.5544 36 -77.4115 37 -80.8162 38 -80.7148 39 -80.8162 40 -80.7148 41 -80.7636 42 -80.7593 43 -80.7636 44 -80.7593 45 -81.4559 46 -80.0028 47 -81.4559 48 -80.0028 49 -42.5088 50 -39.4937 51 -42.5088 52 -39.4937 53 -42.2550 54 -40.4747 55 -42.2550 56 -40.4747 57 -42.2264 58 -40.0860 59 -42.2264 60 -40.0860 61 -42.2440 62 -39.9725 63 -42.2440 64 -39.9725 65 -41.4843 66 -39.9091 67 -41.4843 68 -39.9091 69 -40.0229 70 -41.1001 71 -40.0229 72 -41.1001 73 -43.6735 74 -44.2067 75 -43.6735 76 -44.2067 77 -44.2323 78 -44.0466 79 -44.2323 80 -44.0466 81 -44.1788 82 -44.2168 83 -44.1788 84 -44.2168 85 -43.6107 86 -44.2624 87 -43.6107 88 -44.2624 89 -45.2211 90 -43.4442 91 -45.2211 92 -43.4442 93 -45.2780 94 -43.2938 95 -45.2780 96 -43.2938 E-fermi : -1.9753 XC(G=0): -4.2145 alpha+bet : -3.1374 Fermi energy: -1.9753177196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6181 2.00000 2 -28.5995 2.00000 3 -26.1810 2.00000 4 -26.1603 2.00000 5 -25.7583 2.00000 6 -25.6723 2.00000 7 -25.5789 2.00000 8 -25.5198 2.00000 9 -25.5066 2.00000 10 -25.2877 2.00000 11 -25.1554 2.00000 12 -25.1218 2.00000 13 -24.8285 2.00000 14 -24.8055 2.00000 15 -24.7141 2.00000 16 -24.7094 2.00000 17 -24.4652 2.00000 18 -24.4543 2.00000 19 -24.4474 2.00000 20 -24.4120 2.00000 21 -24.1991 2.00000 22 -24.1039 2.00000 23 -23.3509 2.00000 24 -23.3269 2.00000 25 -23.2427 2.00000 26 -23.2427 2.00000 27 -22.2432 2.00000 28 -22.2392 2.00000 29 -21.9596 2.00000 30 -21.9594 2.00000 31 -21.7431 2.00000 32 -21.6232 2.00000 33 -21.4815 2.00000 34 -21.3561 2.00000 35 -20.7902 2.00000 36 -20.6664 2.00000 37 -20.5951 2.00000 38 -20.5404 2.00000 39 -20.3972 2.00000 40 -20.3407 2.00000 41 -14.9174 2.00000 42 -14.5405 2.00000 43 -14.0512 2.00000 44 -13.9869 2.00000 45 -13.9032 2.00000 46 -13.8148 2.00000 47 -13.5532 2.00000 48 -13.2667 2.00000 49 -12.9805 2.00000 50 -12.9186 2.00000 51 -12.8802 2.00000 52 -12.8657 2.00000 53 -12.6853 2.00000 54 -12.6688 2.00000 55 -12.0635 2.00000 56 -11.9272 2.00000 57 -11.8953 2.00000 58 -11.7072 2.00000 59 -11.6655 2.00000 60 -11.3012 2.00000 61 -11.1974 2.00000 62 -11.1541 2.00000 63 -11.1374 2.00000 64 -11.0283 2.00000 65 -10.9536 2.00000 66 -10.9279 2.00000 67 -10.7939 2.00000 68 -10.6793 2.00000 69 -10.5686 2.00000 70 -10.5428 2.00000 71 -10.3853 2.00000 72 -10.3777 2.00000 73 -10.2844 2.00000 74 -10.2108 2.00000 75 -10.2022 2.00000 76 -10.0617 2.00000 77 -10.0384 2.00000 78 -9.8680 2.00000 79 -9.8348 2.00000 80 -9.8273 2.00000 81 -9.6920 2.00000 82 -9.6817 2.00000 83 -9.5420 2.00000 84 -9.4368 2.00000 85 -9.2258 2.00000 86 -8.9164 2.00000 87 -8.9126 2.00000 88 -8.6891 2.00000 89 -8.5899 2.00000 90 -8.5494 2.00000 91 -8.4920 2.00000 92 -8.4158 2.00000 93 -8.3997 2.00000 94 -8.3835 2.00000 95 -8.2925 2.00000 96 -8.2513 2.00000 97 -8.2099 2.00000 98 -8.1724 2.00000 99 -8.0694 2.00000 100 -8.0423 2.00000 101 -8.0394 2.00000 102 -7.9785 2.00000 103 -7.9750 2.00000 104 -7.9435 2.00000 105 -7.8995 2.00000 106 -7.8898 2.00000 107 -7.8236 2.00000 108 -7.8140 2.00000 109 -7.7674 2.00000 110 -7.6358 2.00000 111 -7.6086 2.00000 112 -7.5963 2.00000 113 -7.5662 2.00000 114 -7.4699 2.00000 115 -7.3615 2.00000 116 -7.2310 2.00000 117 -7.0693 2.00000 118 -6.9244 2.00000 119 -6.9221 2.00000 120 -6.8513 2.00000 121 -6.8069 2.00000 122 -6.7651 2.00000 123 -6.6722 2.00000 124 -6.6630 2.00000 125 -6.4619 2.00000 126 -6.4605 2.00000 127 -6.3315 2.00000 128 -6.3100 2.00000 129 -6.2609 2.00000 130 -6.2573 2.00000 131 -6.1208 2.00000 132 -6.0645 2.00000 133 -5.5347 2.00000 134 -5.4638 2.00000 135 -5.3547 2.00000 136 -5.2765 2.00000 137 -5.2061 2.00000 138 -5.1046 2.00000 139 -5.0168 2.00000 140 -4.8073 2.00000 141 -4.6902 2.00000 142 -4.6602 2.00000 143 -4.5274 2.00000 144 -4.4502 2.00000 145 -4.4414 2.00000 146 -4.4007 2.00000 147 -4.1591 2.00000 148 -4.1561 2.00000 149 -4.1354 2.00000 150 -4.0983 2.00000 151 -4.0111 2.00000 152 -3.9871 2.00000 153 -3.6826 2.00000 154 -3.5908 2.00000 155 -2.6948 2.00000 156 -2.6535 2.00000 157 -2.5824 2.00000 158 -2.4646 2.00000 159 -2.3150 2.00000 160 -2.3113 2.00000 161 -1.3522 0.00000 162 -0.0048 0.00000 163 0.1760 0.00000 164 0.5669 0.00000 165 1.1653 0.00000 166 1.4069 0.00000 167 1.8620 0.00000 168 1.8783 0.00000 169 1.9521 0.00000 170 2.0549 0.00000 171 2.1238 0.00000 172 2.3927 0.00000 173 2.4711 0.00000 174 2.4908 0.00000 175 2.6131 0.00000 176 2.7983 0.00000 177 2.8681 0.00000 178 2.8835 0.00000 179 2.9437 0.00000 180 3.0531 0.00000 181 3.0935 0.00000 182 3.2235 0.00000 183 3.2585 0.00000 184 3.3607 0.00000 185 3.3856 0.00000 186 3.5347 0.00000 187 3.6327 0.00000 188 3.8076 0.00000 189 3.8204 0.00000 190 3.8687 0.00000 191 3.9295 0.00000 192 4.0372 0.00000 193 4.0972 0.00000 194 4.1513 0.00000 195 4.2291 0.00000 196 4.2332 0.00000 197 4.3195 0.00000 198 4.4423 0.00000 199 4.5126 0.00000 200 4.5888 0.00000 201 4.8185 0.00000 202 5.0082 0.00000 203 5.0647 0.00000 204 5.1192 0.00000 205 5.1297 0.00000 206 5.1782 0.00000 207 5.2697 0.00000 208 5.2850 0.00000 209 5.3409 0.00000 210 5.3609 0.00000 211 5.3904 0.00000 212 5.4540 0.00000 213 5.5051 0.00000 214 5.5330 0.00000 215 5.6026 0.00000 216 5.6147 0.00000 217 5.6658 0.00000 218 5.7752 0.00000 219 5.7864 0.00000 220 5.7884 0.00000 221 5.8163 0.00000 222 5.8971 0.00000 223 5.9930 0.00000 224 6.0492 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6115 2.00000 2 -28.6022 2.00000 3 -26.1746 2.00000 4 -26.1642 2.00000 5 -25.7450 2.00000 6 -25.7056 2.00000 7 -25.5573 2.00000 8 -25.5229 2.00000 9 -25.4673 2.00000 10 -25.3520 2.00000 11 -25.1558 2.00000 12 -25.1383 2.00000 13 -24.8221 2.00000 14 -24.8105 2.00000 15 -24.7568 2.00000 16 -24.7475 2.00000 17 -24.5380 2.00000 18 -24.5201 2.00000 19 -24.3071 2.00000 20 -24.2882 2.00000 21 -24.1778 2.00000 22 -24.1129 2.00000 23 -23.3458 2.00000 24 -23.3337 2.00000 25 -23.2429 2.00000 26 -23.2429 2.00000 27 -22.2383 2.00000 28 -22.2367 2.00000 29 -21.9953 2.00000 30 -21.9919 2.00000 31 -21.6934 2.00000 32 -21.6332 2.00000 33 -21.4355 2.00000 34 -21.3753 2.00000 35 -20.7524 2.00000 36 -20.6873 2.00000 37 -20.5925 2.00000 38 -20.5674 2.00000 39 -20.3828 2.00000 40 -20.3547 2.00000 41 -14.8840 2.00000 42 -14.7123 2.00000 43 -14.0409 2.00000 44 -14.0028 2.00000 45 -13.9015 2.00000 46 -13.8521 2.00000 47 -13.4198 2.00000 48 -13.3152 2.00000 49 -13.1519 2.00000 50 -13.1481 2.00000 51 -12.8776 2.00000 52 -12.8520 2.00000 53 -12.6170 2.00000 54 -12.5590 2.00000 55 -12.0074 2.00000 56 -11.9991 2.00000 57 -11.6708 2.00000 58 -11.5727 2.00000 59 -11.5567 2.00000 60 -11.3499 2.00000 61 -11.1821 2.00000 62 -11.1533 2.00000 63 -11.1188 2.00000 64 -11.0215 2.00000 65 -10.9801 2.00000 66 -10.9525 2.00000 67 -10.8176 2.00000 68 -10.6813 2.00000 69 -10.5112 2.00000 70 -10.4904 2.00000 71 -10.3196 2.00000 72 -10.3134 2.00000 73 -10.2070 2.00000 74 -10.1866 2.00000 75 -10.1794 2.00000 76 -10.1225 2.00000 77 -10.1020 2.00000 78 -10.0051 2.00000 79 -9.8018 2.00000 80 -9.7845 2.00000 81 -9.6951 2.00000 82 -9.6692 2.00000 83 -9.5021 2.00000 84 -9.4569 2.00000 85 -9.1895 2.00000 86 -9.0137 2.00000 87 -8.8703 2.00000 88 -8.7379 2.00000 89 -8.6335 2.00000 90 -8.5803 2.00000 91 -8.4186 2.00000 92 -8.3870 2.00000 93 -8.3679 2.00000 94 -8.3504 2.00000 95 -8.2772 2.00000 96 -8.2670 2.00000 97 -8.2240 2.00000 98 -8.1516 2.00000 99 -8.0987 2.00000 100 -8.0885 2.00000 101 -8.0673 2.00000 102 -8.0412 2.00000 103 -8.0400 2.00000 104 -8.0068 2.00000 105 -7.9182 2.00000 106 -7.8504 2.00000 107 -7.8179 2.00000 108 -7.7386 2.00000 109 -7.6941 2.00000 110 -7.6710 2.00000 111 -7.6375 2.00000 112 -7.6335 2.00000 113 -7.5750 2.00000 114 -7.5582 2.00000 115 -7.3862 2.00000 116 -7.2982 2.00000 117 -7.0039 2.00000 118 -6.9882 2.00000 119 -6.8884 2.00000 120 -6.8269 2.00000 121 -6.8104 2.00000 122 -6.7848 2.00000 123 -6.6068 2.00000 124 -6.5867 2.00000 125 -6.4736 2.00000 126 -6.4504 2.00000 127 -6.3923 2.00000 128 -6.3186 2.00000 129 -6.2813 2.00000 130 -6.2587 2.00000 131 -6.1761 2.00000 132 -6.1540 2.00000 133 -5.5556 2.00000 134 -5.5117 2.00000 135 -5.3447 2.00000 136 -5.2868 2.00000 137 -5.1390 2.00000 138 -5.0955 2.00000 139 -4.9575 2.00000 140 -4.8701 2.00000 141 -4.6824 2.00000 142 -4.6658 2.00000 143 -4.5152 2.00000 144 -4.4915 2.00000 145 -4.4566 2.00000 146 -4.4304 2.00000 147 -4.2012 2.00000 148 -4.1933 2.00000 149 -4.0935 2.00000 150 -4.0502 2.00000 151 -4.0098 2.00000 152 -4.0061 2.00000 153 -3.6546 2.00000 154 -3.6070 2.00000 155 -2.6728 2.00000 156 -2.6541 2.00000 157 -2.5519 2.00000 158 -2.4924 2.00000 159 -2.3207 2.00000 160 -2.3177 2.00000 161 -0.9619 0.00000 162 -0.1599 0.00000 163 0.5104 0.00000 164 0.6433 0.00000 165 0.9120 0.00000 166 1.3844 0.00000 167 1.5875 0.00000 168 1.7263 0.00000 169 1.9167 0.00000 170 2.1228 0.00000 171 2.2120 0.00000 172 2.3730 0.00000 173 2.4966 0.00000 174 2.5913 0.00000 175 2.6062 0.00000 176 2.7023 0.00000 177 2.8396 0.00000 178 2.9683 0.00000 179 3.0460 0.00000 180 3.0944 0.00000 181 3.1371 0.00000 182 3.1772 0.00000 183 3.3364 0.00000 184 3.3864 0.00000 185 3.4380 0.00000 186 3.5368 0.00000 187 3.5745 0.00000 188 3.6057 0.00000 189 3.7668 0.00000 190 3.9301 0.00000 191 4.0347 0.00000 192 4.1253 0.00000 193 4.2396 0.00000 194 4.2937 0.00000 195 4.3143 0.00000 196 4.4261 0.00000 197 4.4680 0.00000 198 4.4773 0.00000 199 4.6404 0.00000 200 4.6472 0.00000 201 4.7268 0.00000 202 4.8315 0.00000 203 4.8813 0.00000 204 4.9869 0.00000 205 5.0032 0.00000 206 5.1306 0.00000 207 5.1679 0.00000 208 5.2254 0.00000 209 5.2735 0.00000 210 5.3099 0.00000 211 5.3457 0.00000 212 5.3841 0.00000 213 5.4914 0.00000 214 5.5486 0.00000 215 5.6413 0.00000 216 5.6644 0.00000 217 5.7477 0.00000 218 5.7986 0.00000 219 5.8055 0.00000 220 5.8713 0.00000 221 5.8805 0.00000 222 5.8891 0.00000 223 5.9591 0.00000 224 6.0259 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6089 2.00000 2 -28.6089 2.00000 3 -26.1700 2.00000 4 -26.1700 2.00000 5 -25.7122 2.00000 6 -25.7122 2.00000 7 -25.6065 2.00000 8 -25.6065 2.00000 9 -25.3094 2.00000 10 -25.3094 2.00000 11 -25.1783 2.00000 12 -25.1783 2.00000 13 -24.8171 2.00000 14 -24.8171 2.00000 15 -24.7106 2.00000 16 -24.7106 2.00000 17 -24.4586 2.00000 18 -24.4586 2.00000 19 -24.4294 2.00000 20 -24.4294 2.00000 21 -24.1483 2.00000 22 -24.1483 2.00000 23 -23.3389 2.00000 24 -23.3389 2.00000 25 -23.2432 2.00000 26 -23.2432 2.00000 27 -22.2411 2.00000 28 -22.2411 2.00000 29 -21.9599 2.00000 30 -21.9599 2.00000 31 -21.6854 2.00000 32 -21.6854 2.00000 33 -21.4233 2.00000 34 -21.4233 2.00000 35 -20.7255 2.00000 36 -20.7255 2.00000 37 -20.5607 2.00000 38 -20.5607 2.00000 39 -20.3716 2.00000 40 -20.3716 2.00000 41 -14.7779 2.00000 42 -14.7779 2.00000 43 -13.9956 2.00000 44 -13.9956 2.00000 45 -13.7163 2.00000 46 -13.7163 2.00000 47 -13.5409 2.00000 48 -13.5409 2.00000 49 -12.9589 2.00000 50 -12.9589 2.00000 51 -12.8474 2.00000 52 -12.8474 2.00000 53 -12.7293 2.00000 54 -12.7293 2.00000 55 -11.9560 2.00000 56 -11.9560 2.00000 57 -11.7430 2.00000 58 -11.7430 2.00000 59 -11.5432 2.00000 60 -11.5432 2.00000 61 -11.1686 2.00000 62 -11.1686 2.00000 63 -11.0790 2.00000 64 -11.0790 2.00000 65 -10.9410 2.00000 66 -10.9410 2.00000 67 -10.7954 2.00000 68 -10.7954 2.00000 69 -10.5245 2.00000 70 -10.5245 2.00000 71 -10.3836 2.00000 72 -10.3836 2.00000 73 -10.2237 2.00000 74 -10.2237 2.00000 75 -10.1480 2.00000 76 -10.1480 2.00000 77 -9.8667 2.00000 78 -9.8667 2.00000 79 -9.8488 2.00000 80 -9.8488 2.00000 81 -9.7758 2.00000 82 -9.7758 2.00000 83 -9.4487 2.00000 84 -9.4487 2.00000 85 -9.1121 2.00000 86 -9.1121 2.00000 87 -8.7413 2.00000 88 -8.7413 2.00000 89 -8.5669 2.00000 90 -8.5669 2.00000 91 -8.4736 2.00000 92 -8.4736 2.00000 93 -8.3284 2.00000 94 -8.3284 2.00000 95 -8.3106 2.00000 96 -8.3106 2.00000 97 -8.1751 2.00000 98 -8.1751 2.00000 99 -8.0609 2.00000 100 -8.0609 2.00000 101 -8.0445 2.00000 102 -8.0445 2.00000 103 -7.9032 2.00000 104 -7.9032 2.00000 105 -7.8705 2.00000 106 -7.8705 2.00000 107 -7.8053 2.00000 108 -7.8053 2.00000 109 -7.7726 2.00000 110 -7.7726 2.00000 111 -7.6064 2.00000 112 -7.6064 2.00000 113 -7.5495 2.00000 114 -7.5495 2.00000 115 -7.3146 2.00000 116 -7.3146 2.00000 117 -7.0133 2.00000 118 -7.0133 2.00000 119 -6.9286 2.00000 120 -6.9286 2.00000 121 -6.7902 2.00000 122 -6.7902 2.00000 123 -6.5709 2.00000 124 -6.5709 2.00000 125 -6.4247 2.00000 126 -6.4247 2.00000 127 -6.3432 2.00000 128 -6.3432 2.00000 129 -6.2820 2.00000 130 -6.2820 2.00000 131 -6.1004 2.00000 132 -6.1004 2.00000 133 -5.4823 2.00000 134 -5.4823 2.00000 135 -5.3184 2.00000 136 -5.3184 2.00000 137 -5.1597 2.00000 138 -5.1597 2.00000 139 -4.9059 2.00000 140 -4.9059 2.00000 141 -4.6386 2.00000 142 -4.6386 2.00000 143 -4.5096 2.00000 144 -4.5096 2.00000 145 -4.4357 2.00000 146 -4.4357 2.00000 147 -4.1932 2.00000 148 -4.1932 2.00000 149 -4.0747 2.00000 150 -4.0747 2.00000 151 -4.0199 2.00000 152 -4.0199 2.00000 153 -3.6368 2.00000 154 -3.6368 2.00000 155 -2.6676 2.00000 156 -2.6676 2.00000 157 -2.5233 2.00000 158 -2.5233 2.00000 159 -2.3190 2.00000 160 -2.3190 2.00000 161 -0.8839 0.00000 162 -0.8839 0.00000 163 0.5710 0.00000 164 0.5710 0.00000 165 1.4371 0.00000 166 1.4371 0.00000 167 1.6711 0.00000 168 1.6711 0.00000 169 2.0346 0.00000 170 2.0346 0.00000 171 2.2795 0.00000 172 2.2795 0.00000 173 2.6059 0.00000 174 2.6059 0.00000 175 2.6767 0.00000 176 2.6767 0.00000 177 2.8706 0.00000 178 2.8706 0.00000 179 2.9934 0.00000 180 2.9934 0.00000 181 3.1063 0.00000 182 3.1063 0.00000 183 3.2999 0.00000 184 3.2999 0.00000 185 3.4557 0.00000 186 3.4557 0.00000 187 3.6012 0.00000 188 3.6012 0.00000 189 3.8218 0.00000 190 3.8218 0.00000 191 3.9562 0.00000 192 3.9562 0.00000 193 4.3154 0.00000 194 4.3154 0.00000 195 4.3942 0.00000 196 4.3942 0.00000 197 4.4464 0.00000 198 4.4464 0.00000 199 4.6085 0.00000 200 4.6085 0.00000 201 4.8190 0.00000 202 4.8190 0.00000 203 4.8957 0.00000 204 4.8957 0.00000 205 4.9688 0.00000 206 4.9688 0.00000 207 5.2128 0.00000 208 5.2128 0.00000 209 5.3678 0.00000 210 5.3678 0.00000 211 5.4312 0.00000 212 5.4312 0.00000 213 5.4910 0.00000 214 5.4910 0.00000 215 5.6352 0.00000 216 5.6352 0.00000 217 5.7678 0.00000 218 5.7678 0.00000 219 5.9223 0.00000 220 5.9223 0.00000 221 6.0004 0.00000 222 6.0004 0.00000 223 6.0674 0.00000 224 6.0674 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6072 2.00000 2 -28.6064 2.00000 3 -26.1694 2.00000 4 -26.1680 2.00000 5 -25.7052 2.00000 6 -25.7039 2.00000 7 -25.6231 2.00000 8 -25.6219 2.00000 9 -25.3036 2.00000 10 -25.2848 2.00000 11 -25.2209 2.00000 12 -25.1748 2.00000 13 -24.8185 2.00000 14 -24.8141 2.00000 15 -24.7715 2.00000 16 -24.7539 2.00000 17 -24.5351 2.00000 18 -24.5164 2.00000 19 -24.2996 2.00000 20 -24.2950 2.00000 21 -24.1430 2.00000 22 -24.1412 2.00000 23 -23.3434 2.00000 24 -23.3352 2.00000 25 -23.2460 2.00000 26 -23.2409 2.00000 27 -22.2389 2.00000 28 -22.2365 2.00000 29 -21.9961 2.00000 30 -21.9952 2.00000 31 -21.6999 2.00000 32 -21.6099 2.00000 33 -21.4359 2.00000 34 -21.3838 2.00000 35 -20.7698 2.00000 36 -20.6827 2.00000 37 -20.5811 2.00000 38 -20.5690 2.00000 39 -20.3885 2.00000 40 -20.3491 2.00000 41 -14.8174 2.00000 42 -14.8157 2.00000 43 -14.0041 2.00000 44 -13.9975 2.00000 45 -13.8226 2.00000 46 -13.7812 2.00000 47 -13.5048 2.00000 48 -13.4412 2.00000 49 -13.1568 2.00000 50 -13.1217 2.00000 51 -12.8892 2.00000 52 -12.8659 2.00000 53 -12.6228 2.00000 54 -12.5648 2.00000 55 -11.9249 2.00000 56 -11.8321 2.00000 57 -11.7329 2.00000 58 -11.7307 2.00000 59 -11.5207 2.00000 60 -11.3419 2.00000 61 -11.2127 2.00000 62 -11.1284 2.00000 63 -11.0786 2.00000 64 -11.0776 2.00000 65 -10.9789 2.00000 66 -10.9293 2.00000 67 -10.8401 2.00000 68 -10.7065 2.00000 69 -10.5597 2.00000 70 -10.3719 2.00000 71 -10.3642 2.00000 72 -10.2268 2.00000 73 -10.1997 2.00000 74 -10.1949 2.00000 75 -10.1748 2.00000 76 -10.1678 2.00000 77 -10.0428 2.00000 78 -10.0142 2.00000 79 -9.7927 2.00000 80 -9.7799 2.00000 81 -9.7551 2.00000 82 -9.7197 2.00000 83 -9.5000 2.00000 84 -9.3575 2.00000 85 -9.1841 2.00000 86 -9.1774 2.00000 87 -8.7881 2.00000 88 -8.7849 2.00000 89 -8.6731 2.00000 90 -8.6014 2.00000 91 -8.4023 2.00000 92 -8.3857 2.00000 93 -8.3433 2.00000 94 -8.3218 2.00000 95 -8.2910 2.00000 96 -8.2903 2.00000 97 -8.2163 2.00000 98 -8.1863 2.00000 99 -8.1428 2.00000 100 -8.1261 2.00000 101 -8.0451 2.00000 102 -8.0278 2.00000 103 -7.9430 2.00000 104 -7.9106 2.00000 105 -7.8908 2.00000 106 -7.8355 2.00000 107 -7.8273 2.00000 108 -7.7432 2.00000 109 -7.7052 2.00000 110 -7.6635 2.00000 111 -7.6579 2.00000 112 -7.6348 2.00000 113 -7.5879 2.00000 114 -7.5293 2.00000 115 -7.4011 2.00000 116 -7.2320 2.00000 117 -7.0975 2.00000 118 -7.0058 2.00000 119 -6.9324 2.00000 120 -6.8330 2.00000 121 -6.8118 2.00000 122 -6.7718 2.00000 123 -6.6207 2.00000 124 -6.5043 2.00000 125 -6.5000 2.00000 126 -6.4309 2.00000 127 -6.4187 2.00000 128 -6.3537 2.00000 129 -6.2725 2.00000 130 -6.2634 2.00000 131 -6.1673 2.00000 132 -6.1518 2.00000 133 -5.5756 2.00000 134 -5.4856 2.00000 135 -5.3412 2.00000 136 -5.2724 2.00000 137 -5.1215 2.00000 138 -5.1214 2.00000 139 -4.9659 2.00000 140 -4.8808 2.00000 141 -4.6613 2.00000 142 -4.6459 2.00000 143 -4.5432 2.00000 144 -4.5217 2.00000 145 -4.4839 2.00000 146 -4.3986 2.00000 147 -4.1834 2.00000 148 -4.1641 2.00000 149 -4.1144 2.00000 150 -4.0685 2.00000 151 -4.0275 2.00000 152 -3.9832 2.00000 153 -3.6533 2.00000 154 -3.6021 2.00000 155 -2.6646 2.00000 156 -2.6631 2.00000 157 -2.5758 2.00000 158 -2.4669 2.00000 159 -2.3369 2.00000 160 -2.2984 2.00000 161 -0.5974 0.00000 162 -0.5636 0.00000 163 0.3773 0.00000 164 0.5274 0.00000 165 1.1085 0.00000 166 1.1554 0.00000 167 1.7246 0.00000 168 1.8802 0.00000 169 2.0542 0.00000 170 2.1157 0.00000 171 2.2325 0.00000 172 2.3705 0.00000 173 2.5232 0.00000 174 2.5259 0.00000 175 2.7700 0.00000 176 2.7750 0.00000 177 2.8928 0.00000 178 2.9512 0.00000 179 3.0652 0.00000 180 3.1228 0.00000 181 3.1563 0.00000 182 3.1905 0.00000 183 3.3687 0.00000 184 3.3939 0.00000 185 3.4305 0.00000 186 3.5567 0.00000 187 3.5781 0.00000 188 3.6589 0.00000 189 3.6763 0.00000 190 3.7651 0.00000 191 3.9738 0.00000 192 4.0238 0.00000 193 4.1640 0.00000 194 4.1875 0.00000 195 4.2943 0.00000 196 4.4073 0.00000 197 4.5324 0.00000 198 4.5544 0.00000 199 4.6731 0.00000 200 4.6825 0.00000 201 4.8116 0.00000 202 4.8126 0.00000 203 4.8514 0.00000 204 4.8733 0.00000 205 4.9389 0.00000 206 5.0449 0.00000 207 5.0911 0.00000 208 5.1477 0.00000 209 5.2102 0.00000 210 5.3575 0.00000 211 5.4189 0.00000 212 5.4572 0.00000 213 5.5150 0.00000 214 5.5351 0.00000 215 5.5803 0.00000 216 5.5850 0.00000 217 5.6483 0.00000 218 5.7325 0.00000 219 5.7759 0.00000 220 5.7920 0.00000 221 5.8225 0.00000 222 5.8792 0.00000 223 5.9184 0.00000 224 5.9616 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.984 -0.002 0.010 -0.009 -0.003 0.021 -0.018 -0.000 -0.002 6.904 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.904 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.003 10.341 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.001 -0.001 0.007 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.009 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.004 -0.036 0.027 -0.001 0.004 -0.005 0.003 0.014 -0.009 -0.022 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.007 0.002 -0.010 -0.001 -0.000 0.000 -0.002 -0.002 -0.004 -0.012 -0.036 0.001 0.007 0.097 -0.013 -0.001 -0.011 0.002 -0.005 -0.001 0.001 0.014 -0.006 0.027 -0.002 0.002 -0.013 0.112 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.000 -0.005 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.006 0.014 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.009 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.022 0.001 -0.004 0.014 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.012 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.012 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288358 Edisp (eV): -5.41523 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81176.78963 81706.94631-88244.45767 -343.84700 300.14583 398.60941 Hartree 85938.21693 86327.54892-80406.49681 -211.63574 132.98747 244.48241 E(xc) -1471.21210 -1470.42257 -1473.64398 -0.59589 0.88078 1.15983 Local ************************164288.00920 538.86318 -391.88172 -613.42960 n-local -843.12473 -834.49634 -859.38387 -2.06537 -1.31754 0.50596 augment 207.54897 208.31534 219.85155 1.06851 -2.72169 -1.76155 Kinetic 6078.49618 6074.82146 6266.97307 17.35326 -37.72458 -29.45346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85646 -6.78556 -6.01298 0.15113 -0.08052 -0.02863 ------------------------------------------------------------------------------------- Total 3.99828 2.27125 -2.42285 -0.70792 0.28802 0.08437 in kB 3.45132 1.96054 -2.09141 -0.61108 0.24862 0.07283 external pressure = 1.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.583E+01 -.142E+01 0.148E+03 -.483E+01 0.160E+01 -.150E+03 -.988E+00 -.177E+00 0.121E+01 0.135E-04 0.787E-05 0.654E-04 0.583E+01 -.142E+01 0.148E+03 -.483E+01 0.160E+01 -.150E+03 -.988E+00 -.177E+00 0.121E+01 0.135E-04 0.787E-05 0.654E-04 -.481E+01 0.994E+00 -.288E+03 0.466E+01 -.161E+01 0.287E+03 0.162E+00 0.571E+00 0.111E+01 0.194E-04 -.166E-06 -.103E-03 -.481E+01 0.994E+00 -.288E+03 0.466E+01 -.161E+01 0.287E+03 0.162E+00 0.571E+00 0.111E+01 0.194E-04 -.166E-06 -.103E-03 -.418E+01 -.295E+01 -.297E+03 0.350E+01 0.471E+01 0.291E+03 0.699E+00 -.179E+01 0.599E+01 0.248E-04 -.109E-04 -.216E-03 -.129E+01 0.704E+01 0.998E+03 0.312E+00 -.919E+01 -.100E+04 0.883E+00 0.237E+01 0.457E+01 0.115E-04 0.450E-03 0.400E-03 -.418E+01 -.295E+01 -.297E+03 0.350E+01 0.471E+01 0.291E+03 0.699E+00 -.179E+01 0.599E+01 0.248E-04 -.109E-04 -.216E-03 -.129E+01 0.704E+01 0.998E+03 0.312E+00 -.919E+01 -.100E+04 0.883E+00 0.237E+01 0.457E+01 0.115E-04 0.450E-03 0.400E-03 -.189E+03 0.118E+03 -.216E+03 0.225E+03 -.140E+03 0.208E+03 -.359E+02 0.224E+02 0.789E+01 0.472E-04 -.814E-04 -.202E-03 0.204E+03 -.123E+03 0.121E+04 -.237E+03 0.146E+03 -.123E+04 0.333E+02 -.233E+02 0.252E+02 0.200E-03 -.105E-03 0.597E-06 -.189E+03 0.118E+03 -.216E+03 0.225E+03 -.140E+03 0.208E+03 -.359E+02 0.224E+02 0.789E+01 0.472E-04 -.814E-04 -.202E-03 0.204E+03 -.123E+03 0.121E+04 -.237E+03 0.146E+03 -.123E+04 0.333E+02 -.233E+02 0.252E+02 0.200E-03 -.105E-03 0.598E-06 0.299E+01 -.830E+02 -.878E+03 -.308E+01 0.930E+02 0.908E+03 0.115E+00 -.100E+02 -.304E+02 -.661E-04 -.386E-04 -.217E-03 -.277E+02 0.241E+03 0.123E+04 0.333E+02 -.285E+03 -.126E+04 -.559E+01 0.433E+02 0.282E+02 0.116E-03 0.367E-05 0.233E-03 0.299E+01 -.830E+02 -.878E+03 -.308E+01 0.930E+02 0.908E+03 0.115E+00 -.100E+02 -.304E+02 -.661E-04 -.386E-04 -.217E-03 -.277E+02 0.241E+03 0.123E+04 0.333E+02 -.285E+03 -.126E+04 -.559E+01 0.433E+02 0.282E+02 0.116E-03 0.367E-05 0.233E-03 -.149E+02 -.210E+03 0.128E+02 0.178E+02 0.252E+03 -.422E+02 -.284E+01 -.419E+02 0.294E+02 -.219E-04 0.594E-04 -.243E-03 0.743E+02 0.892E+02 0.457E+03 -.827E+02 -.101E+03 -.426E+03 0.836E+01 0.120E+02 -.311E+02 -.258E-04 0.573E-04 0.681E-03 -.149E+02 -.210E+03 0.128E+02 0.178E+02 0.252E+03 -.422E+02 -.284E+01 -.419E+02 0.294E+02 -.219E-04 0.594E-04 -.243E-03 0.743E+02 0.892E+02 0.457E+03 -.827E+02 -.101E+03 -.426E+03 0.836E+01 0.120E+02 -.311E+02 -.258E-04 0.573E-04 0.681E-03 0.174E+03 0.136E+03 -.197E+03 -.208E+03 -.161E+03 0.185E+03 0.346E+02 0.256E+02 0.119E+02 -.615E-04 -.246E-04 -.235E-03 -.231E+03 -.111E+03 0.104E+04 0.265E+03 0.133E+03 -.105E+04 -.338E+02 -.214E+02 0.741E+01 0.246E-03 0.151E-03 0.236E-03 0.174E+03 0.136E+03 -.197E+03 -.208E+03 -.161E+03 0.185E+03 0.346E+02 0.256E+02 0.119E+02 -.615E-04 -.246E-04 -.235E-03 -.231E+03 -.111E+03 0.104E+04 0.265E+03 0.133E+03 -.105E+04 -.338E+02 -.214E+02 0.741E+01 0.246E-03 0.151E-03 0.236E-03 -.275E+01 -.172E+02 0.191E+03 -.126E+02 0.894E+01 -.225E+03 0.153E+02 0.824E+01 0.344E+02 0.220E-04 0.167E-04 -.689E-05 0.272E+02 0.118E+02 0.629E+03 -.222E+02 -.187E+02 -.598E+03 -.512E+01 0.694E+01 -.308E+02 0.630E-04 -.161E-04 0.200E-03 -.275E+01 -.172E+02 0.191E+03 -.126E+02 0.894E+01 -.225E+03 0.153E+02 0.824E+01 0.344E+02 0.220E-04 0.167E-04 -.689E-05 0.272E+02 0.118E+02 0.629E+03 -.222E+02 -.187E+02 -.598E+03 -.512E+01 0.694E+01 -.308E+02 0.630E-04 -.161E-04 0.200E-03 -.298E+02 0.533E+02 0.111E+03 0.601E+02 -.736E+02 -.904E+02 -.302E+02 0.203E+02 -.209E+02 0.182E-04 0.442E-04 -.257E-04 0.490E+02 -.525E+02 0.776E+03 -.748E+02 0.620E+02 -.768E+03 0.258E+02 -.945E+01 -.749E+01 0.271E-04 -.135E-04 0.266E-03 -.298E+02 0.533E+02 0.111E+03 0.601E+02 -.736E+02 -.904E+02 -.302E+02 0.203E+02 -.209E+02 0.182E-04 0.442E-04 -.257E-04 0.490E+02 -.525E+02 0.776E+03 -.748E+02 0.620E+02 -.768E+03 0.258E+02 -.945E+01 -.749E+01 0.271E-04 -.135E-04 0.266E-03 0.516E+02 -.307E+02 0.176E+03 -.738E+02 0.421E+02 -.148E+03 0.221E+02 -.113E+02 -.283E+02 -.340E-05 -.431E-04 0.105E-03 -.487E+02 -.148E+02 0.502E+03 0.349E+02 0.271E+01 -.474E+03 0.139E+02 0.120E+02 -.276E+02 -.119E-04 0.826E-05 0.252E-03 0.516E+02 -.307E+02 0.176E+03 -.738E+02 0.421E+02 -.148E+03 0.221E+02 -.113E+02 -.283E+02 -.340E-05 -.431E-04 0.105E-03 -.487E+02 -.148E+02 0.502E+03 0.349E+02 0.271E+01 -.474E+03 0.139E+02 0.120E+02 -.276E+02 -.119E-04 0.826E-05 0.252E-03 -.517E+01 -.136E+00 -.803E+03 -.114E+02 0.344E+01 0.831E+03 0.165E+02 -.337E+01 -.285E+02 -.723E-04 -.127E-04 -.204E-03 0.470E+02 -.893E+01 -.110E+04 -.658E+02 0.245E+02 0.113E+04 0.188E+02 -.156E+02 -.305E+02 -.278E-04 0.862E-04 -.410E-03 -.517E+01 -.136E+00 -.803E+03 -.114E+02 0.344E+01 0.831E+03 0.165E+02 -.337E+01 -.285E+02 -.723E-04 -.127E-04 -.204E-03 0.470E+02 -.893E+01 -.110E+04 -.658E+02 0.245E+02 0.113E+04 0.188E+02 -.156E+02 -.305E+02 -.278E-04 0.862E-04 -.410E-03 -.425E-01 -.136E+01 -.750E+03 0.166E+02 0.517E+01 0.777E+03 -.166E+02 -.390E+01 -.271E+02 0.270E-04 0.146E-05 -.295E-03 -.360E+02 0.127E+02 -.110E+04 0.575E+02 0.643E+01 0.113E+04 -.215E+02 -.191E+02 -.258E+02 0.104E-03 -.387E-05 -.431E-03 -.425E-01 -.136E+01 -.750E+03 0.166E+02 0.517E+01 0.777E+03 -.166E+02 -.390E+01 -.271E+02 0.270E-04 0.146E-05 -.295E-03 -.360E+02 0.127E+02 -.110E+04 0.575E+02 0.643E+01 0.113E+04 -.215E+02 -.191E+02 -.258E+02 0.104E-03 -.387E-05 -.431E-03 -.562E+02 -.367E+01 -.114E+04 0.952E+02 -.819E+01 0.112E+04 -.388E+02 0.118E+02 0.120E+02 -.554E-04 -.646E-04 -.510E-03 0.710E+01 -.894E+01 -.412E+03 -.601E+01 0.230E+02 0.438E+03 -.108E+01 -.141E+02 -.261E+02 0.151E-04 0.103E-04 -.196E-03 -.562E+02 -.367E+01 -.114E+04 0.952E+02 -.819E+01 0.112E+04 -.388E+02 0.118E+02 0.120E+02 -.554E-04 -.646E-04 -.510E-03 0.710E+01 -.894E+01 -.412E+03 -.601E+01 0.230E+02 0.438E+03 -.108E+01 -.141E+02 -.261E+02 0.151E-04 0.103E-04 -.196E-03 0.750E+01 -.572E+02 -.226E+02 -.922E+01 0.639E+02 0.274E+02 0.167E+01 -.669E+01 -.476E+01 0.394E-05 -.465E-05 -.226E-04 -.717E+00 0.136E+02 0.172E+03 0.272E+01 -.168E+02 -.176E+03 -.205E+01 0.316E+01 0.395E+01 0.286E-04 -.336E-04 0.102E-04 0.750E+01 -.572E+02 -.226E+02 -.922E+01 0.639E+02 0.274E+02 0.167E+01 -.669E+01 -.476E+01 0.394E-05 -.465E-05 -.226E-04 -.717E+00 0.136E+02 0.172E+03 0.272E+01 -.168E+02 -.176E+03 -.205E+01 0.316E+01 0.395E+01 0.286E-04 -.336E-04 0.102E-04 -.483E+02 0.262E+02 -.640E+01 0.544E+02 -.304E+02 0.984E+01 -.611E+01 0.424E+01 -.343E+01 -.497E-05 0.433E-05 -.215E-04 0.362E+02 -.206E+02 0.166E+03 -.409E+02 0.249E+02 -.171E+03 0.472E+01 -.429E+01 0.426E+01 -.194E-04 0.234E-04 0.373E-04 -.483E+02 0.262E+02 -.640E+01 0.544E+02 -.304E+02 0.984E+01 -.611E+01 0.424E+01 -.343E+01 -.497E-05 0.433E-05 -.215E-04 0.362E+02 -.206E+02 0.166E+03 -.409E+02 0.249E+02 -.171E+03 0.472E+01 -.429E+01 0.426E+01 -.194E-04 0.234E-04 0.373E-04 0.559E+02 0.368E+02 0.828E+02 -.616E+02 -.400E+02 -.878E+02 0.569E+01 0.328E+01 0.498E+01 0.366E-05 0.212E-04 0.208E-04 -.360E+02 -.230E+02 0.113E+03 0.422E+02 0.268E+02 -.112E+03 -.623E+01 -.388E+01 -.792E+00 0.155E-04 0.149E-04 0.601E-04 0.559E+02 0.368E+02 0.828E+02 -.616E+02 -.400E+02 -.878E+02 0.569E+01 0.328E+01 0.498E+01 0.366E-05 0.212E-04 0.208E-04 -.360E+02 -.230E+02 0.113E+03 0.422E+02 0.268E+02 -.112E+03 -.623E+01 -.388E+01 -.792E+00 0.155E-04 0.149E-04 0.601E-04 0.197E+02 -.618E+02 0.814E+01 -.219E+02 0.696E+02 -.716E+01 0.218E+01 -.781E+01 -.986E+00 -.248E-05 -.244E-05 -.263E-04 -.127E+02 0.269E+02 0.191E+03 0.138E+02 -.328E+02 -.196E+03 -.100E+01 0.589E+01 0.436E+01 0.246E-05 -.350E-04 0.198E-04 0.197E+02 -.618E+02 0.814E+01 -.219E+02 0.696E+02 -.716E+01 0.218E+01 -.781E+01 -.986E+00 -.248E-05 -.244E-05 -.263E-04 -.127E+02 0.269E+02 0.191E+03 0.138E+02 -.328E+02 -.196E+03 -.100E+01 0.589E+01 0.436E+01 0.246E-05 -.350E-04 0.198E-04 -.717E+02 -.124E+02 0.665E+02 0.794E+02 0.130E+02 -.688E+02 -.765E+01 -.552E+00 0.234E+01 -.722E-04 -.167E-04 0.358E-04 0.177E+01 -.431E+01 0.159E+03 -.516E+01 0.493E+01 -.164E+03 0.339E+01 -.568E+00 0.474E+01 0.114E-04 0.224E-05 0.644E-04 -.717E+02 -.124E+02 0.665E+02 0.794E+02 0.130E+02 -.688E+02 -.765E+01 -.552E+00 0.234E+01 -.722E-04 -.167E-04 0.358E-04 0.177E+01 -.431E+01 0.159E+03 -.516E+01 0.493E+01 -.164E+03 0.339E+01 -.568E+00 0.474E+01 0.114E-04 0.224E-05 0.644E-04 0.265E+02 0.249E+02 0.780E+02 -.286E+02 -.287E+02 -.816E+02 0.206E+01 0.377E+01 0.356E+01 0.234E-04 0.198E-04 0.614E-04 -.601E+02 -.317E+02 0.114E+03 0.670E+02 0.353E+02 -.115E+03 -.695E+01 -.355E+01 0.176E+01 -.615E-04 -.371E-04 0.553E-04 0.265E+02 0.249E+02 0.780E+02 -.286E+02 -.287E+02 -.816E+02 0.206E+01 0.377E+01 0.356E+01 0.234E-04 0.198E-04 0.614E-04 -.601E+02 -.317E+02 0.114E+03 0.670E+02 0.353E+02 -.115E+03 -.695E+01 -.355E+01 0.176E+01 -.615E-04 -.371E-04 0.553E-04 0.145E+01 -.177E+02 -.502E+02 -.253E+01 0.219E+02 0.448E+02 0.111E+01 -.407E+01 0.540E+01 0.252E-06 -.122E-04 -.206E-04 0.221E+02 0.594E+02 -.139E+03 -.228E+02 -.663E+02 0.136E+03 0.709E+00 0.695E+01 0.308E+01 0.217E-05 0.315E-04 -.529E-04 0.145E+01 -.177E+02 -.502E+02 -.253E+01 0.219E+02 0.448E+02 0.111E+01 -.407E+01 0.540E+01 0.252E-06 -.122E-04 -.206E-04 0.221E+02 0.594E+02 -.139E+03 -.228E+02 -.663E+02 0.136E+03 0.709E+00 0.695E+01 0.308E+01 0.217E-05 0.315E-04 -.529E-04 -.484E+02 0.169E+02 -.106E+03 0.545E+02 -.212E+02 0.105E+03 -.606E+01 0.422E+01 0.169E+01 -.315E-04 0.125E-04 -.369E-04 -.454E+02 -.205E+02 -.148E+03 0.515E+02 0.229E+02 0.145E+03 -.608E+01 -.239E+01 0.316E+01 -.172E-04 -.278E-05 -.615E-04 -.484E+02 0.169E+02 -.106E+03 0.545E+02 -.212E+02 0.105E+03 -.606E+01 0.422E+01 0.169E+01 -.315E-04 0.125E-04 -.369E-04 -.454E+02 -.205E+02 -.148E+03 0.515E+02 0.229E+02 0.145E+03 -.608E+01 -.239E+01 0.316E+01 -.172E-04 -.278E-05 -.615E-04 0.472E+02 0.164E+02 -.104E+03 -.533E+02 -.206E+02 0.102E+03 0.607E+01 0.423E+01 0.134E+01 -.406E-04 -.318E-04 -.583E-04 0.510E+02 -.175E+02 -.148E+03 -.574E+02 0.197E+02 0.145E+03 0.642E+01 -.223E+01 0.339E+01 0.227E-04 -.185E-04 -.621E-04 0.472E+02 0.164E+02 -.104E+03 -.533E+02 -.206E+02 0.102E+03 0.607E+01 0.423E+01 0.134E+01 -.406E-04 -.318E-04 -.583E-04 0.510E+02 -.175E+02 -.148E+03 -.574E+02 0.197E+02 0.145E+03 0.642E+01 -.223E+01 0.339E+01 0.227E-04 -.185E-04 -.621E-04 -.386E+01 -.136E+02 -.383E+02 0.512E+01 0.175E+02 0.326E+02 -.128E+01 -.379E+01 0.561E+01 0.128E-04 0.319E-04 -.830E-04 -.134E+02 0.692E+02 -.163E+03 0.136E+02 -.769E+02 0.161E+03 -.199E+00 0.768E+01 0.169E+01 -.714E-05 0.188E-04 -.766E-04 -.386E+01 -.136E+02 -.383E+02 0.512E+01 0.175E+02 0.326E+02 -.128E+01 -.379E+01 0.561E+01 0.128E-04 0.319E-04 -.830E-04 -.134E+02 0.692E+02 -.163E+03 0.136E+02 -.769E+02 0.161E+03 -.199E+00 0.768E+01 0.169E+01 -.714E-05 0.188E-04 -.766E-04 0.283E+02 -.726E+02 -.182E+03 -.316E+02 0.802E+02 0.181E+03 0.323E+01 -.759E+01 0.122E+01 0.200E-04 -.498E-04 -.107E-03 0.399E+02 0.105E+02 -.105E+01 -.465E+02 -.119E+02 -.336E+01 0.661E+01 0.149E+01 0.440E+01 -.121E-04 -.648E-05 -.489E-04 0.283E+02 -.726E+02 -.182E+03 -.316E+02 0.802E+02 0.181E+03 0.323E+01 -.759E+01 0.122E+01 0.200E-04 -.498E-04 -.107E-03 0.399E+02 0.105E+02 -.105E+01 -.465E+02 -.119E+02 -.336E+01 0.661E+01 0.149E+01 0.440E+01 -.121E-04 -.648E-05 -.489E-04 0.488E+02 0.389E+02 -.241E+03 -.538E+02 -.433E+02 0.247E+03 0.492E+01 0.438E+01 -.527E+01 0.384E-04 0.369E-04 -.193E-03 -.326E+02 0.194E+02 -.998E+01 0.390E+02 -.220E+02 0.610E+01 -.631E+01 0.256E+01 0.383E+01 0.126E-04 -.169E-05 -.512E-04 0.488E+02 0.389E+02 -.241E+03 -.538E+02 -.433E+02 0.247E+03 0.492E+01 0.438E+01 -.527E+01 0.384E-04 0.369E-04 -.193E-03 -.326E+02 0.194E+02 -.998E+01 0.390E+02 -.220E+02 0.610E+01 -.631E+01 0.256E+01 0.383E+01 0.126E-04 -.169E-05 -.512E-04 ----------------------------------------------------------------------------------------------- 0.615E+01 0.109E+02 0.192E+03 -.130E-11 0.171E-12 -.122E-11 -.615E+01 -.109E+02 -.192E+03 0.107E-02 0.892E-03 -.282E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04960 -0.18856 15.18526 0.032723 -0.000158 -0.025975 3.55563 4.76174 15.18526 0.032723 -0.000158 -0.025975 6.78774 9.18481 21.22832 -0.009613 -0.047171 0.016077 3.18251 4.23451 21.22832 -0.009613 -0.047171 0.016077 3.16930 8.16152 18.99179 0.022188 -0.029960 0.088278 4.06725 1.43305 12.80046 -0.093133 0.217598 0.178155 6.77453 3.21123 18.99179 0.022188 -0.029960 0.088278 0.46202 6.38334 12.80046 -0.093133 0.217598 0.178155 0.80093 2.39351 18.85130 0.030952 0.053673 -0.017988 6.58751 7.23344 12.26577 0.127844 -0.191919 -0.015773 4.40616 7.34380 18.85130 0.030952 0.053673 -0.017988 2.98228 2.28314 12.26577 0.127844 -0.191919 -0.015773 3.15256 8.66661 20.48383 0.018610 0.006853 -0.047197 4.25837 0.17066 12.11087 0.042859 -0.201333 0.008165 6.75780 3.71631 20.48383 0.018610 0.006853 -0.047197 0.65313 5.12095 12.11087 0.042859 -0.201333 0.008165 3.16625 9.34474 18.16504 0.023857 0.047437 -0.016649 3.69681 1.08610 14.27864 0.021278 -0.059665 -0.082134 6.77149 4.39445 18.16504 0.023857 0.047437 -0.016649 0.09158 6.03639 14.27864 0.021278 -0.059665 -0.082134 1.98982 7.28679 18.80812 -0.041918 0.029522 -0.024528 5.33872 2.24277 12.85869 0.003094 -0.048473 -0.008008 5.59505 2.33649 18.80812 -0.041918 0.029522 -0.024528 1.73348 7.19307 12.85869 0.003094 -0.048473 -0.008008 1.26727 0.63406 16.61833 0.008625 -0.043747 0.010735 5.66974 8.66555 14.12783 -0.037838 0.091997 -0.081722 4.87251 5.58435 16.61833 0.008625 -0.043747 0.010735 2.06450 3.71526 14.12783 -0.037838 0.091997 -0.081722 1.91079 4.96596 16.57146 0.048556 -0.001863 -0.020500 5.02828 4.64922 13.86941 0.036404 0.026200 -0.013919 5.51603 0.01566 16.57146 0.048556 -0.001863 -0.020500 1.42304 9.59951 13.86941 0.036404 0.026200 -0.013919 0.70375 7.79235 15.97430 0.015896 0.123350 0.122132 6.90097 1.88396 14.80301 0.050933 -0.045095 0.096883 4.30899 2.84205 15.97430 0.015896 0.123350 0.122132 3.29574 6.83426 14.80301 0.050933 -0.045095 0.096883 1.15210 0.61450 20.73331 -0.065085 -0.084573 0.021101 1.07576 7.82969 21.91868 -0.033143 0.014836 0.043091 4.75734 5.56480 20.73331 -0.065085 -0.084573 0.021101 4.68099 2.87940 21.91868 -0.033143 0.014836 0.043091 1.57818 5.49333 20.59614 0.062830 -0.106443 0.087255 1.66740 3.00026 22.03359 0.036432 0.051846 0.015561 5.18341 0.54303 20.59614 0.062830 -0.106443 0.087255 5.27264 7.95056 22.03359 0.036432 0.051846 0.015561 2.96380 5.31046 23.09470 0.138908 -0.046616 -0.158785 3.22968 3.39878 19.39535 0.014684 0.008534 0.014644 6.56904 0.36017 23.09470 0.138908 -0.046616 -0.158785 6.83491 8.34908 19.39535 0.014684 0.008534 0.014644 1.08749 1.40228 17.18634 -0.073418 0.038628 -0.022424 6.07154 8.06189 13.37098 -0.040324 -0.000102 0.065448 4.69273 6.35257 17.18634 -0.073418 0.038628 -0.022424 2.46631 3.11160 13.37098 -0.040324 -0.000102 0.065448 1.99410 0.14077 17.04896 -0.038445 -0.021270 -0.011020 5.06371 9.22856 13.57551 0.032473 0.026157 -0.106869 5.59934 5.09107 17.04896 -0.038445 -0.021270 -0.011020 1.45847 4.27826 13.57551 0.032473 0.026157 -0.106869 1.22257 4.59267 15.98068 -0.028666 0.064166 -0.008019 5.87904 5.16101 13.96959 -0.054042 -0.027512 0.032073 4.82781 9.54297 15.98068 -0.028666 0.064166 -0.008019 2.27380 0.21071 13.96959 -0.054042 -0.027512 0.032073 1.63658 5.90256 16.67751 -0.020628 -0.017413 -0.030094 5.17953 3.84815 13.29156 0.011584 0.040894 0.016587 5.24182 0.95227 16.67751 -0.020628 -0.017413 -0.030094 1.57430 8.79845 13.29156 0.011584 0.040894 0.016587 1.64191 7.85628 15.68303 -0.014797 0.019714 -0.002835 6.30276 1.99362 13.96366 -0.008042 0.046522 -0.065031 5.24714 2.90599 15.68303 -0.014797 0.019714 -0.002835 2.69752 6.94391 13.96366 -0.008042 0.046522 -0.065031 0.35265 7.08702 15.28755 -0.047878 -0.039742 -0.079231 0.54403 2.32123 14.57583 -0.048084 0.011909 -0.025776 3.95789 2.13673 15.28755 -0.047878 -0.039742 -0.079231 4.14926 7.27153 14.57583 -0.048084 0.011909 -0.025776 0.99417 1.21486 19.93108 0.011054 0.028949 0.031035 0.99150 6.92870 21.50642 -0.019429 0.007361 -0.015093 4.59940 6.16515 19.93108 0.011054 0.028949 0.031035 4.59674 1.97840 21.50642 -0.019429 0.007361 -0.015093 1.94435 0.05961 20.49985 0.016413 -0.003628 0.062995 1.91193 8.14961 21.46683 -0.002493 -0.001789 0.004874 5.54958 5.00991 20.49985 0.016413 -0.003628 0.062995 5.51716 3.19932 21.46683 -0.002493 -0.001789 0.004874 0.77891 4.93128 20.40699 -0.015798 0.033160 0.002003 0.82868 3.28191 21.57882 -0.050716 -0.049442 -0.059595 4.38415 -0.01902 20.40699 -0.015798 0.033160 0.002003 4.43391 8.23220 21.57882 -0.050716 -0.049442 -0.059595 1.75724 6.05209 19.77129 -0.008587 0.065822 -0.040936 1.68613 2.03788 21.80795 0.033670 -0.044346 -0.052285 5.36247 1.10180 19.77129 -0.008587 0.065822 -0.040936 5.29136 6.98817 21.80795 0.033670 -0.044346 -0.052285 2.56311 6.19072 22.96189 -0.079594 0.016106 0.107617 2.42998 3.21068 18.85513 -0.028624 0.015533 0.012755 6.16835 1.24042 22.96189 -0.079594 0.016106 0.107617 6.03521 8.16097 18.85513 -0.028624 0.015533 0.012755 -1.23040 -0.12356 23.70026 0.005400 0.005062 0.010903 0.42067 8.01966 18.90859 0.013028 0.020430 -0.015984 2.37484 4.82673 23.70026 0.005400 0.005062 0.010903 4.02591 3.06936 18.90859 0.013028 0.020430 -0.015984 ----------------------------------------------------------------------------------- total drift: 0.000193 0.001436 0.002614 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9151704293 eV energy without entropy= -504.9151704293 energy(sigma->0) = -504.91517043 d Force = 0.5912308E-02[ 0.220E-03, 0.116E-01] d Energy = 0.5967741E-02-0.554E-04 d Force =-0.7560640E+02[-0.754E+02,-0.758E+02] d Ewald =-0.7560674E+02 0.346E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4686856E-02 (-0.5648082E+00) number of electron 320.0000005 magnetization augmentation part 24.2875547 magnetization free energy = -0.499495249381E+03 energy without entropy= -0.499495249381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1196577E-01 (-0.1303093E-01) number of electron 320.0000005 magnetization augmentation part 24.2862430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 0.8869 free energy = -0.499507215155E+03 energy without entropy= -0.499507215155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5950717E-03 (-0.2620460E-03) number of electron 320.0000005 magnetization augmentation part 24.2877221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 0.9442 1.9416 free energy = -0.499506620083E+03 energy without entropy= -0.499506620083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1267547E-03 (-0.2120558E-03) number of electron 320.0000005 magnetization augmentation part 24.2882617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.1668 0.9317 0.9317 free energy = -0.499506493329E+03 energy without entropy= -0.499506493329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1158982E-04 (-0.3807666E-04) number of electron 320.0000005 magnetization augmentation part 24.2879483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.4669 0.8881 1.0543 1.0543 free energy = -0.499506481739E+03 energy without entropy= -0.499506481739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1132295E-04 (-0.7541768E-05) number of electron 320.0000005 magnetization augmentation part 24.2879628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.4608 1.0741 1.0741 1.0641 1.0641 free energy = -0.499506493062E+03 energy without entropy= -0.499506493062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 461( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3988425E-05 (-0.4970648E-06) number of electron 320.0000005 magnetization augmentation part 24.2879628 magnetization free energy = -0.499506497050E+03 energy without entropy= -0.499506497050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7184 2 -41.7184 3 -44.7965 4 -44.7965 5-100.1561 6 -96.3772 7-100.1561 8 -96.3772 9 -79.9197 10 -75.9714 11 -79.9197 12 -75.9714 13 -80.2560 14 -75.8024 15 -80.2560 16 -75.8024 17 -79.4915 18 -76.3475 19 -79.4915 20 -76.3475 21 -79.8541 22 -76.2422 23 -79.8541 24 -76.2422 25 -78.5138 26 -77.1025 27 -78.5138 28 -77.1025 29 -78.5914 30 -76.7929 31 -78.5914 32 -76.7929 33 -77.5573 34 -77.4136 35 -77.5573 36 -77.4136 37 -80.8215 38 -80.7208 39 -80.8215 40 -80.7208 41 -80.7655 42 -80.7653 43 -80.7655 44 -80.7653 45 -81.4565 46 -80.0025 47 -81.4565 48 -80.0025 49 -42.5071 50 -39.5207 51 -42.5071 52 -39.5207 53 -42.2543 54 -40.4455 55 -42.2543 56 -40.4455 57 -42.2233 58 -40.1101 59 -42.2233 60 -40.1101 61 -42.2392 62 -39.9847 63 -42.2392 64 -39.9847 65 -41.4891 66 -39.9135 67 -41.4891 68 -39.9135 69 -40.0246 70 -41.0981 71 -40.0246 72 -41.0981 73 -43.6740 74 -44.2121 75 -43.6740 76 -44.2121 77 -44.2429 78 -44.0448 79 -44.2429 80 -44.0448 81 -44.1884 82 -44.2076 83 -44.1884 84 -44.2076 85 -43.6054 86 -44.2614 87 -43.6054 88 -44.2614 89 -45.2284 90 -43.4413 91 -45.2284 92 -43.4413 93 -45.2742 94 -43.2916 95 -45.2742 96 -43.2916 E-fermi : -1.9747 XC(G=0): -4.2094 alpha+bet : -3.1374 Fermi energy: -1.9747185963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6185 2.00000 2 -28.5999 2.00000 3 -26.1855 2.00000 4 -26.1649 2.00000 5 -25.7589 2.00000 6 -25.6730 2.00000 7 -25.5793 2.00000 8 -25.5232 2.00000 9 -25.5072 2.00000 10 -25.2899 2.00000 11 -25.1577 2.00000 12 -25.1237 2.00000 13 -24.8381 2.00000 14 -24.8150 2.00000 15 -24.7124 2.00000 16 -24.7065 2.00000 17 -24.4668 2.00000 18 -24.4530 2.00000 19 -24.4419 2.00000 20 -24.4097 2.00000 21 -24.2109 2.00000 22 -24.1163 2.00000 23 -23.3484 2.00000 24 -23.3243 2.00000 25 -23.2401 2.00000 26 -23.2401 2.00000 27 -22.2460 2.00000 28 -22.2421 2.00000 29 -21.9632 2.00000 30 -21.9628 2.00000 31 -21.7463 2.00000 32 -21.6233 2.00000 33 -21.4968 2.00000 34 -21.3722 2.00000 35 -20.7890 2.00000 36 -20.6525 2.00000 37 -20.6036 2.00000 38 -20.5558 2.00000 39 -20.4042 2.00000 40 -20.3514 2.00000 41 -14.9226 2.00000 42 -14.5474 2.00000 43 -14.0480 2.00000 44 -13.9801 2.00000 45 -13.9000 2.00000 46 -13.8147 2.00000 47 -13.5547 2.00000 48 -13.2658 2.00000 49 -12.9802 2.00000 50 -12.9157 2.00000 51 -12.8810 2.00000 52 -12.8666 2.00000 53 -12.6838 2.00000 54 -12.6653 2.00000 55 -12.0676 2.00000 56 -11.9309 2.00000 57 -11.8992 2.00000 58 -11.7105 2.00000 59 -11.6697 2.00000 60 -11.3046 2.00000 61 -11.1949 2.00000 62 -11.1577 2.00000 63 -11.1444 2.00000 64 -11.0206 2.00000 65 -10.9487 2.00000 66 -10.9232 2.00000 67 -10.7970 2.00000 68 -10.6820 2.00000 69 -10.5717 2.00000 70 -10.5516 2.00000 71 -10.3918 2.00000 72 -10.3835 2.00000 73 -10.2937 2.00000 74 -10.2120 2.00000 75 -10.2024 2.00000 76 -10.0712 2.00000 77 -10.0422 2.00000 78 -9.8685 2.00000 79 -9.8371 2.00000 80 -9.8348 2.00000 81 -9.7014 2.00000 82 -9.6933 2.00000 83 -9.5388 2.00000 84 -9.4299 2.00000 85 -9.2245 2.00000 86 -8.9159 2.00000 87 -8.9141 2.00000 88 -8.6926 2.00000 89 -8.5941 2.00000 90 -8.5494 2.00000 91 -8.4974 2.00000 92 -8.4188 2.00000 93 -8.4019 2.00000 94 -8.3871 2.00000 95 -8.2954 2.00000 96 -8.2527 2.00000 97 -8.2108 2.00000 98 -8.1741 2.00000 99 -8.0708 2.00000 100 -8.0440 2.00000 101 -8.0428 2.00000 102 -7.9815 2.00000 103 -7.9781 2.00000 104 -7.9457 2.00000 105 -7.9015 2.00000 106 -7.8936 2.00000 107 -7.8276 2.00000 108 -7.8160 2.00000 109 -7.7702 2.00000 110 -7.6418 2.00000 111 -7.6120 2.00000 112 -7.5991 2.00000 113 -7.5685 2.00000 114 -7.4729 2.00000 115 -7.3572 2.00000 116 -7.2384 2.00000 117 -7.0705 2.00000 118 -6.9276 2.00000 119 -6.9266 2.00000 120 -6.8502 2.00000 121 -6.8082 2.00000 122 -6.7655 2.00000 123 -6.6787 2.00000 124 -6.6656 2.00000 125 -6.4651 2.00000 126 -6.4641 2.00000 127 -6.3368 2.00000 128 -6.3111 2.00000 129 -6.2622 2.00000 130 -6.2619 2.00000 131 -6.1215 2.00000 132 -6.0659 2.00000 133 -5.5332 2.00000 134 -5.4631 2.00000 135 -5.3542 2.00000 136 -5.2759 2.00000 137 -5.2092 2.00000 138 -5.1081 2.00000 139 -5.0186 2.00000 140 -4.8072 2.00000 141 -4.6932 2.00000 142 -4.6634 2.00000 143 -4.5267 2.00000 144 -4.4498 2.00000 145 -4.4459 2.00000 146 -4.4006 2.00000 147 -4.1596 2.00000 148 -4.1554 2.00000 149 -4.1372 2.00000 150 -4.1008 2.00000 151 -4.0123 2.00000 152 -3.9883 2.00000 153 -3.6908 2.00000 154 -3.5994 2.00000 155 -2.6940 2.00000 156 -2.6534 2.00000 157 -2.5766 2.00000 158 -2.4618 2.00000 159 -2.3115 2.00000 160 -2.3077 2.00000 161 -1.3542 0.00000 162 -0.0044 0.00000 163 0.1797 0.00000 164 0.5647 0.00000 165 1.1661 0.00000 166 1.4161 0.00000 167 1.8638 0.00000 168 1.8799 0.00000 169 1.9536 0.00000 170 2.0569 0.00000 171 2.1210 0.00000 172 2.3969 0.00000 173 2.4690 0.00000 174 2.4889 0.00000 175 2.6152 0.00000 176 2.7912 0.00000 177 2.8658 0.00000 178 2.8806 0.00000 179 2.9483 0.00000 180 3.0454 0.00000 181 3.1041 0.00000 182 3.2167 0.00000 183 3.2599 0.00000 184 3.3550 0.00000 185 3.3933 0.00000 186 3.5410 0.00000 187 3.6308 0.00000 188 3.8048 0.00000 189 3.8266 0.00000 190 3.8684 0.00000 191 3.9345 0.00000 192 4.0389 0.00000 193 4.0999 0.00000 194 4.1506 0.00000 195 4.2255 0.00000 196 4.2337 0.00000 197 4.3236 0.00000 198 4.4439 0.00000 199 4.5088 0.00000 200 4.5840 0.00000 201 4.8251 0.00000 202 5.0007 0.00000 203 5.0693 0.00000 204 5.1171 0.00000 205 5.1336 0.00000 206 5.1866 0.00000 207 5.2736 0.00000 208 5.2916 0.00000 209 5.3478 0.00000 210 5.3613 0.00000 211 5.3898 0.00000 212 5.4557 0.00000 213 5.5101 0.00000 214 5.5330 0.00000 215 5.6102 0.00000 216 5.6189 0.00000 217 5.6643 0.00000 218 5.7743 0.00000 219 5.7854 0.00000 220 5.7877 0.00000 221 5.8159 0.00000 222 5.9070 0.00000 223 5.9986 0.00000 224 6.0512 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6119 2.00000 2 -28.6025 2.00000 3 -26.1792 2.00000 4 -26.1688 2.00000 5 -25.7457 2.00000 6 -25.7064 2.00000 7 -25.5575 2.00000 8 -25.5233 2.00000 9 -25.4706 2.00000 10 -25.3547 2.00000 11 -25.1580 2.00000 12 -25.1403 2.00000 13 -24.8316 2.00000 14 -24.8200 2.00000 15 -24.7566 2.00000 16 -24.7464 2.00000 17 -24.5321 2.00000 18 -24.5144 2.00000 19 -24.3088 2.00000 20 -24.2885 2.00000 21 -24.1897 2.00000 22 -24.1238 2.00000 23 -23.3433 2.00000 24 -23.3311 2.00000 25 -23.2403 2.00000 26 -23.2402 2.00000 27 -22.2413 2.00000 28 -22.2397 2.00000 29 -21.9988 2.00000 30 -21.9954 2.00000 31 -21.6962 2.00000 32 -21.6345 2.00000 33 -21.4504 2.00000 34 -21.3906 2.00000 35 -20.7503 2.00000 36 -20.6783 2.00000 37 -20.5996 2.00000 38 -20.5786 2.00000 39 -20.3916 2.00000 40 -20.3653 2.00000 41 -14.8893 2.00000 42 -14.7182 2.00000 43 -14.0375 2.00000 44 -13.9970 2.00000 45 -13.8988 2.00000 46 -13.8513 2.00000 47 -13.4210 2.00000 48 -13.3148 2.00000 49 -13.1525 2.00000 50 -13.1502 2.00000 51 -12.8748 2.00000 52 -12.8492 2.00000 53 -12.6150 2.00000 54 -12.5573 2.00000 55 -12.0116 2.00000 56 -12.0035 2.00000 57 -11.6744 2.00000 58 -11.5766 2.00000 59 -11.5611 2.00000 60 -11.3525 2.00000 61 -11.1871 2.00000 62 -11.1586 2.00000 63 -11.1156 2.00000 64 -11.0159 2.00000 65 -10.9747 2.00000 66 -10.9468 2.00000 67 -10.8215 2.00000 68 -10.6848 2.00000 69 -10.5157 2.00000 70 -10.4983 2.00000 71 -10.3265 2.00000 72 -10.3180 2.00000 73 -10.2106 2.00000 74 -10.1876 2.00000 75 -10.1832 2.00000 76 -10.1304 2.00000 77 -10.1072 2.00000 78 -10.0120 2.00000 79 -9.8036 2.00000 80 -9.7919 2.00000 81 -9.7029 2.00000 82 -9.6751 2.00000 83 -9.4988 2.00000 84 -9.4524 2.00000 85 -9.1883 2.00000 86 -9.0147 2.00000 87 -8.8721 2.00000 88 -8.7424 2.00000 89 -8.6356 2.00000 90 -8.5803 2.00000 91 -8.4216 2.00000 92 -8.3908 2.00000 93 -8.3711 2.00000 94 -8.3545 2.00000 95 -8.2800 2.00000 96 -8.2689 2.00000 97 -8.2263 2.00000 98 -8.1556 2.00000 99 -8.0999 2.00000 100 -8.0909 2.00000 101 -8.0672 2.00000 102 -8.0429 2.00000 103 -8.0428 2.00000 104 -8.0082 2.00000 105 -7.9209 2.00000 106 -7.8538 2.00000 107 -7.8215 2.00000 108 -7.7416 2.00000 109 -7.6970 2.00000 110 -7.6698 2.00000 111 -7.6429 2.00000 112 -7.6383 2.00000 113 -7.5763 2.00000 114 -7.5594 2.00000 115 -7.3907 2.00000 116 -7.3045 2.00000 117 -7.0053 2.00000 118 -6.9904 2.00000 119 -6.8897 2.00000 120 -6.8279 2.00000 121 -6.8115 2.00000 122 -6.7852 2.00000 123 -6.6123 2.00000 124 -6.5907 2.00000 125 -6.4774 2.00000 126 -6.4552 2.00000 127 -6.3968 2.00000 128 -6.3239 2.00000 129 -6.2824 2.00000 130 -6.2600 2.00000 131 -6.1765 2.00000 132 -6.1547 2.00000 133 -5.5544 2.00000 134 -5.5110 2.00000 135 -5.3441 2.00000 136 -5.2861 2.00000 137 -5.1424 2.00000 138 -5.0991 2.00000 139 -4.9586 2.00000 140 -4.8701 2.00000 141 -4.6857 2.00000 142 -4.6695 2.00000 143 -4.5165 2.00000 144 -4.4944 2.00000 145 -4.4556 2.00000 146 -4.4303 2.00000 147 -4.2019 2.00000 148 -4.1934 2.00000 149 -4.0955 2.00000 150 -4.0498 2.00000 151 -4.0115 2.00000 152 -4.0065 2.00000 153 -3.6628 2.00000 154 -3.6154 2.00000 155 -2.6722 2.00000 156 -2.6538 2.00000 157 -2.5472 2.00000 158 -2.4893 2.00000 159 -2.3171 2.00000 160 -2.3140 2.00000 161 -0.9626 0.00000 162 -0.1575 0.00000 163 0.5129 0.00000 164 0.6368 0.00000 165 0.9148 0.00000 166 1.3818 0.00000 167 1.5934 0.00000 168 1.7249 0.00000 169 1.9234 0.00000 170 2.1273 0.00000 171 2.2112 0.00000 172 2.3732 0.00000 173 2.5037 0.00000 174 2.5952 0.00000 175 2.6084 0.00000 176 2.6983 0.00000 177 2.8463 0.00000 178 2.9652 0.00000 179 3.0457 0.00000 180 3.0873 0.00000 181 3.1332 0.00000 182 3.1771 0.00000 183 3.3330 0.00000 184 3.3876 0.00000 185 3.4339 0.00000 186 3.5400 0.00000 187 3.5725 0.00000 188 3.6144 0.00000 189 3.7684 0.00000 190 3.9279 0.00000 191 4.0386 0.00000 192 4.1315 0.00000 193 4.2398 0.00000 194 4.2977 0.00000 195 4.3190 0.00000 196 4.4301 0.00000 197 4.4706 0.00000 198 4.4790 0.00000 199 4.6358 0.00000 200 4.6458 0.00000 201 4.7318 0.00000 202 4.8307 0.00000 203 4.8841 0.00000 204 4.9848 0.00000 205 5.0034 0.00000 206 5.1325 0.00000 207 5.1684 0.00000 208 5.2261 0.00000 209 5.2710 0.00000 210 5.3072 0.00000 211 5.3488 0.00000 212 5.3885 0.00000 213 5.4845 0.00000 214 5.5515 0.00000 215 5.6392 0.00000 216 5.6622 0.00000 217 5.7524 0.00000 218 5.8038 0.00000 219 5.8056 0.00000 220 5.8692 0.00000 221 5.8848 0.00000 222 5.8903 0.00000 223 5.9600 0.00000 224 6.0232 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6093 2.00000 2 -28.6093 2.00000 3 -26.1746 2.00000 4 -26.1746 2.00000 5 -25.7131 2.00000 6 -25.7131 2.00000 7 -25.6073 2.00000 8 -25.6073 2.00000 9 -25.3117 2.00000 10 -25.3117 2.00000 11 -25.1804 2.00000 12 -25.1804 2.00000 13 -24.8267 2.00000 14 -24.8267 2.00000 15 -24.7082 2.00000 16 -24.7082 2.00000 17 -24.4587 2.00000 18 -24.4587 2.00000 19 -24.4255 2.00000 20 -24.4255 2.00000 21 -24.1605 2.00000 22 -24.1605 2.00000 23 -23.3363 2.00000 24 -23.3363 2.00000 25 -23.2407 2.00000 26 -23.2407 2.00000 27 -22.2439 2.00000 28 -22.2439 2.00000 29 -21.9634 2.00000 30 -21.9634 2.00000 31 -21.6872 2.00000 32 -21.6872 2.00000 33 -21.4391 2.00000 34 -21.4391 2.00000 35 -20.7185 2.00000 36 -20.7185 2.00000 37 -20.5719 2.00000 38 -20.5719 2.00000 39 -20.3804 2.00000 40 -20.3804 2.00000 41 -14.7835 2.00000 42 -14.7835 2.00000 43 -13.9886 2.00000 44 -13.9886 2.00000 45 -13.7159 2.00000 46 -13.7159 2.00000 47 -13.5437 2.00000 48 -13.5437 2.00000 49 -12.9581 2.00000 50 -12.9581 2.00000 51 -12.8464 2.00000 52 -12.8464 2.00000 53 -12.7266 2.00000 54 -12.7266 2.00000 55 -11.9597 2.00000 56 -11.9597 2.00000 57 -11.7473 2.00000 58 -11.7473 2.00000 59 -11.5463 2.00000 60 -11.5463 2.00000 61 -11.1732 2.00000 62 -11.1732 2.00000 63 -11.0757 2.00000 64 -11.0757 2.00000 65 -10.9349 2.00000 66 -10.9349 2.00000 67 -10.7993 2.00000 68 -10.7993 2.00000 69 -10.5292 2.00000 70 -10.5292 2.00000 71 -10.3900 2.00000 72 -10.3900 2.00000 73 -10.2254 2.00000 74 -10.2254 2.00000 75 -10.1554 2.00000 76 -10.1554 2.00000 77 -9.8735 2.00000 78 -9.8735 2.00000 79 -9.8510 2.00000 80 -9.8510 2.00000 81 -9.7843 2.00000 82 -9.7843 2.00000 83 -9.4444 2.00000 84 -9.4444 2.00000 85 -9.1131 2.00000 86 -9.1131 2.00000 87 -8.7417 2.00000 88 -8.7417 2.00000 89 -8.5700 2.00000 90 -8.5700 2.00000 91 -8.4777 2.00000 92 -8.4777 2.00000 93 -8.3316 2.00000 94 -8.3316 2.00000 95 -8.3127 2.00000 96 -8.3127 2.00000 97 -8.1773 2.00000 98 -8.1773 2.00000 99 -8.0631 2.00000 100 -8.0631 2.00000 101 -8.0453 2.00000 102 -8.0453 2.00000 103 -7.9068 2.00000 104 -7.9068 2.00000 105 -7.8723 2.00000 106 -7.8723 2.00000 107 -7.8077 2.00000 108 -7.8077 2.00000 109 -7.7757 2.00000 110 -7.7757 2.00000 111 -7.6118 2.00000 112 -7.6118 2.00000 113 -7.5503 2.00000 114 -7.5503 2.00000 115 -7.3186 2.00000 116 -7.3186 2.00000 117 -7.0180 2.00000 118 -7.0180 2.00000 119 -6.9278 2.00000 120 -6.9278 2.00000 121 -6.7909 2.00000 122 -6.7909 2.00000 123 -6.5755 2.00000 124 -6.5755 2.00000 125 -6.4294 2.00000 126 -6.4294 2.00000 127 -6.3468 2.00000 128 -6.3468 2.00000 129 -6.2831 2.00000 130 -6.2831 2.00000 131 -6.1015 2.00000 132 -6.1015 2.00000 133 -5.4816 2.00000 134 -5.4816 2.00000 135 -5.3178 2.00000 136 -5.3178 2.00000 137 -5.1628 2.00000 138 -5.1628 2.00000 139 -4.9073 2.00000 140 -4.9073 2.00000 141 -4.6408 2.00000 142 -4.6408 2.00000 143 -4.5124 2.00000 144 -4.5124 2.00000 145 -4.4346 2.00000 146 -4.4346 2.00000 147 -4.1935 2.00000 148 -4.1935 2.00000 149 -4.0753 2.00000 150 -4.0753 2.00000 151 -4.0223 2.00000 152 -4.0223 2.00000 153 -3.6450 2.00000 154 -3.6450 2.00000 155 -2.6670 2.00000 156 -2.6670 2.00000 157 -2.5194 2.00000 158 -2.5194 2.00000 159 -2.3154 2.00000 160 -2.3154 2.00000 161 -0.8852 0.00000 162 -0.8852 0.00000 163 0.5736 0.00000 164 0.5736 0.00000 165 1.4390 0.00000 166 1.4390 0.00000 167 1.6727 0.00000 168 1.6727 0.00000 169 2.0384 0.00000 170 2.0384 0.00000 171 2.2786 0.00000 172 2.2786 0.00000 173 2.6041 0.00000 174 2.6041 0.00000 175 2.6837 0.00000 176 2.6837 0.00000 177 2.8664 0.00000 178 2.8664 0.00000 179 2.9911 0.00000 180 2.9911 0.00000 181 3.1028 0.00000 182 3.1028 0.00000 183 3.3015 0.00000 184 3.3015 0.00000 185 3.4531 0.00000 186 3.4531 0.00000 187 3.5982 0.00000 188 3.5982 0.00000 189 3.8204 0.00000 190 3.8204 0.00000 191 3.9621 0.00000 192 3.9621 0.00000 193 4.3203 0.00000 194 4.3203 0.00000 195 4.3966 0.00000 196 4.3966 0.00000 197 4.4495 0.00000 198 4.4495 0.00000 199 4.6102 0.00000 200 4.6102 0.00000 201 4.8170 0.00000 202 4.8170 0.00000 203 4.8960 0.00000 204 4.8960 0.00000 205 4.9774 0.00000 206 4.9774 0.00000 207 5.2188 0.00000 208 5.2188 0.00000 209 5.3721 0.00000 210 5.3721 0.00000 211 5.4298 0.00000 212 5.4298 0.00000 213 5.4894 0.00000 214 5.4894 0.00000 215 5.6412 0.00000 216 5.6412 0.00000 217 5.7670 0.00000 218 5.7670 0.00000 219 5.9240 0.00000 220 5.9240 0.00000 221 6.0079 0.00000 222 6.0079 0.00000 223 6.0683 0.00000 224 6.0683 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6076 2.00000 2 -28.6068 2.00000 3 -26.1740 2.00000 4 -26.1725 2.00000 5 -25.7061 2.00000 6 -25.7052 2.00000 7 -25.6246 2.00000 8 -25.6215 2.00000 9 -25.3057 2.00000 10 -25.2873 2.00000 11 -25.2233 2.00000 12 -25.1770 2.00000 13 -24.8281 2.00000 14 -24.8236 2.00000 15 -24.7709 2.00000 16 -24.7534 2.00000 17 -24.5295 2.00000 18 -24.5101 2.00000 19 -24.3007 2.00000 20 -24.2964 2.00000 21 -24.1544 2.00000 22 -24.1523 2.00000 23 -23.3408 2.00000 24 -23.3326 2.00000 25 -23.2435 2.00000 26 -23.2383 2.00000 27 -22.2419 2.00000 28 -22.2395 2.00000 29 -21.9995 2.00000 30 -21.9989 2.00000 31 -21.7024 2.00000 32 -21.6108 2.00000 33 -21.4504 2.00000 34 -21.4000 2.00000 35 -20.7680 2.00000 36 -20.6742 2.00000 37 -20.5914 2.00000 38 -20.5761 2.00000 39 -20.3983 2.00000 40 -20.3589 2.00000 41 -14.8223 2.00000 42 -14.8218 2.00000 43 -13.9979 2.00000 44 -13.9906 2.00000 45 -13.8192 2.00000 46 -13.7852 2.00000 47 -13.5054 2.00000 48 -13.4437 2.00000 49 -13.1569 2.00000 50 -13.1227 2.00000 51 -12.8848 2.00000 52 -12.8641 2.00000 53 -12.6200 2.00000 54 -12.5636 2.00000 55 -11.9299 2.00000 56 -11.8359 2.00000 57 -11.7376 2.00000 58 -11.7340 2.00000 59 -11.5241 2.00000 60 -11.3455 2.00000 61 -11.2186 2.00000 62 -11.1309 2.00000 63 -11.0767 2.00000 64 -11.0737 2.00000 65 -10.9726 2.00000 66 -10.9237 2.00000 67 -10.8427 2.00000 68 -10.7115 2.00000 69 -10.5647 2.00000 70 -10.3792 2.00000 71 -10.3691 2.00000 72 -10.2326 2.00000 73 -10.2026 2.00000 74 -10.1986 2.00000 75 -10.1798 2.00000 76 -10.1734 2.00000 77 -10.0467 2.00000 78 -10.0201 2.00000 79 -9.7966 2.00000 80 -9.7830 2.00000 81 -9.7665 2.00000 82 -9.7251 2.00000 83 -9.4975 2.00000 84 -9.3501 2.00000 85 -9.1827 2.00000 86 -9.1799 2.00000 87 -8.7900 2.00000 88 -8.7893 2.00000 89 -8.6759 2.00000 90 -8.6013 2.00000 91 -8.4059 2.00000 92 -8.3887 2.00000 93 -8.3461 2.00000 94 -8.3247 2.00000 95 -8.2936 2.00000 96 -8.2933 2.00000 97 -8.2195 2.00000 98 -8.1896 2.00000 99 -8.1449 2.00000 100 -8.1282 2.00000 101 -8.0466 2.00000 102 -8.0288 2.00000 103 -7.9465 2.00000 104 -7.9137 2.00000 105 -7.8945 2.00000 106 -7.8392 2.00000 107 -7.8316 2.00000 108 -7.7469 2.00000 109 -7.7071 2.00000 110 -7.6677 2.00000 111 -7.6586 2.00000 112 -7.6382 2.00000 113 -7.5894 2.00000 114 -7.5311 2.00000 115 -7.4031 2.00000 116 -7.2339 2.00000 117 -7.0986 2.00000 118 -7.0073 2.00000 119 -6.9340 2.00000 120 -6.8350 2.00000 121 -6.8134 2.00000 122 -6.7758 2.00000 123 -6.6252 2.00000 124 -6.5064 2.00000 125 -6.5036 2.00000 126 -6.4348 2.00000 127 -6.4232 2.00000 128 -6.3603 2.00000 129 -6.2744 2.00000 130 -6.2645 2.00000 131 -6.1678 2.00000 132 -6.1523 2.00000 133 -5.5746 2.00000 134 -5.4854 2.00000 135 -5.3406 2.00000 136 -5.2713 2.00000 137 -5.1252 2.00000 138 -5.1248 2.00000 139 -4.9673 2.00000 140 -4.8811 2.00000 141 -4.6633 2.00000 142 -4.6502 2.00000 143 -4.5449 2.00000 144 -4.5241 2.00000 145 -4.4850 2.00000 146 -4.3964 2.00000 147 -4.1826 2.00000 148 -4.1650 2.00000 149 -4.1147 2.00000 150 -4.0701 2.00000 151 -4.0306 2.00000 152 -3.9833 2.00000 153 -3.6608 2.00000 154 -3.6109 2.00000 155 -2.6634 2.00000 156 -2.6632 2.00000 157 -2.5704 2.00000 158 -2.4642 2.00000 159 -2.3332 2.00000 160 -2.2949 2.00000 161 -0.5982 0.00000 162 -0.5620 0.00000 163 0.3755 0.00000 164 0.5281 0.00000 165 1.1087 0.00000 166 1.1555 0.00000 167 1.7272 0.00000 168 1.8860 0.00000 169 2.0561 0.00000 170 2.1196 0.00000 171 2.2317 0.00000 172 2.3696 0.00000 173 2.5210 0.00000 174 2.5349 0.00000 175 2.7720 0.00000 176 2.7788 0.00000 177 2.9007 0.00000 178 2.9527 0.00000 179 3.0578 0.00000 180 3.1211 0.00000 181 3.1523 0.00000 182 3.1821 0.00000 183 3.3698 0.00000 184 3.3936 0.00000 185 3.4341 0.00000 186 3.5560 0.00000 187 3.5796 0.00000 188 3.6592 0.00000 189 3.6803 0.00000 190 3.7674 0.00000 191 3.9738 0.00000 192 4.0251 0.00000 193 4.1624 0.00000 194 4.1880 0.00000 195 4.2918 0.00000 196 4.4079 0.00000 197 4.5318 0.00000 198 4.5534 0.00000 199 4.6733 0.00000 200 4.6858 0.00000 201 4.8127 0.00000 202 4.8174 0.00000 203 4.8502 0.00000 204 4.8714 0.00000 205 4.9410 0.00000 206 5.0475 0.00000 207 5.0922 0.00000 208 5.1443 0.00000 209 5.2151 0.00000 210 5.3552 0.00000 211 5.4199 0.00000 212 5.4571 0.00000 213 5.5155 0.00000 214 5.5362 0.00000 215 5.5824 0.00000 216 5.5864 0.00000 217 5.6533 0.00000 218 5.7339 0.00000 219 5.7838 0.00000 220 5.7910 0.00000 221 5.8265 0.00000 222 5.8831 0.00000 223 5.9136 0.00000 224 5.9588 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.984 -0.002 0.010 -0.009 -0.003 0.021 -0.018 -0.000 -0.002 6.904 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.904 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.003 10.341 -0.001 -0.001 14.565 -0.001 -0.002 0.005 0.021 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.564 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.884 -0.041 0.004 -0.036 0.028 -0.001 0.004 -0.005 0.003 0.013 -0.009 -0.022 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.002 -0.002 -0.004 -0.012 -0.036 0.001 0.007 0.097 -0.013 -0.001 -0.011 0.002 -0.005 -0.001 0.001 0.015 -0.006 0.028 -0.002 0.001 -0.013 0.112 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.017 0.008 0.003 0.011 0.006 0.013 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.015 0.004 0.004 0.011 -0.009 0.000 -0.002 0.001 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.022 0.001 -0.004 0.015 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288349 Edisp (eV): -5.41722 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81222.17999 81748.06530-88288.58338 -345.59188 296.02034 402.24002 Hartree 85980.55627 86369.58075-80449.24733 -212.78031 130.93462 246.60159 E(xc) -1471.23248 -1470.45684 -1473.66448 -0.59527 0.87040 1.17335 Local ************************164374.89111 541.87315 -385.64484 -619.02929 n-local -843.03337 -834.56694 -859.37677 -2.09585 -1.46146 0.54534 augment 207.53233 208.33365 219.86304 1.04718 -2.73037 -1.76474 Kinetic 6078.18169 6075.41885 6267.10277 17.13939 -37.63292 -29.56776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85611 -6.78832 -6.00982 0.15134 -0.08354 -0.02496 ------------------------------------------------------------------------------------- Total 4.11996 2.28250 -2.28619 -0.85225 0.27223 0.17354 in kB 3.55636 1.97026 -1.97345 -0.73566 0.23499 0.14980 external pressure = 1.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.595E+01 -.144E+01 0.148E+03 -.494E+01 0.161E+01 -.150E+03 -.101E+01 -.177E+00 0.121E+01 0.492E-04 -.333E-04 -.252E-03 0.595E+01 -.144E+01 0.148E+03 -.494E+01 0.161E+01 -.150E+03 -.101E+01 -.177E+00 0.121E+01 0.492E-04 -.333E-04 -.252E-03 -.492E+01 0.102E+01 -.288E+03 0.476E+01 -.163E+01 0.287E+03 0.166E+00 0.572E+00 0.111E+01 -.102E-03 -.571E-04 -.477E-03 -.492E+01 0.102E+01 -.288E+03 0.476E+01 -.163E+01 0.287E+03 0.166E+00 0.572E+00 0.111E+01 -.102E-03 -.571E-04 -.477E-03 -.405E+01 -.251E+01 -.297E+03 0.338E+01 0.431E+01 0.291E+03 0.671E+00 -.181E+01 0.595E+01 0.998E-04 0.342E-03 0.264E-02 -.199E+01 0.750E+01 0.998E+03 0.966E+00 -.960E+01 -.100E+04 0.101E+01 0.218E+01 0.453E+01 -.133E-02 0.641E-03 -.192E-02 -.405E+01 -.251E+01 -.297E+03 0.338E+01 0.431E+01 0.291E+03 0.671E+00 -.181E+01 0.595E+01 0.998E-04 0.342E-03 0.264E-02 -.199E+01 0.750E+01 0.998E+03 0.966E+00 -.960E+01 -.100E+04 0.101E+01 0.218E+01 0.453E+01 -.133E-02 0.641E-03 -.192E-02 -.189E+03 0.118E+03 -.216E+03 0.225E+03 -.140E+03 0.208E+03 -.359E+02 0.223E+02 0.792E+01 0.254E-03 -.112E-03 0.325E-02 0.204E+03 -.123E+03 0.121E+04 -.238E+03 0.146E+03 -.123E+04 0.335E+02 -.233E+02 0.254E+02 0.387E-02 -.448E-02 -.236E-02 -.189E+03 0.118E+03 -.216E+03 0.225E+03 -.140E+03 0.208E+03 -.359E+02 0.223E+02 0.792E+01 0.254E-03 -.112E-03 0.325E-02 0.204E+03 -.123E+03 0.121E+04 -.238E+03 0.146E+03 -.123E+04 0.335E+02 -.233E+02 0.254E+02 0.387E-02 -.448E-02 -.236E-02 0.331E+01 -.830E+02 -.878E+03 -.344E+01 0.931E+02 0.909E+03 0.152E+00 -.101E+02 -.305E+02 -.646E-03 -.230E-03 0.529E-03 -.278E+02 0.241E+03 0.123E+04 0.334E+02 -.285E+03 -.126E+04 -.559E+01 0.432E+02 0.280E+02 0.442E-02 -.474E-02 0.487E-02 0.331E+01 -.830E+02 -.878E+03 -.344E+01 0.931E+02 0.909E+03 0.152E+00 -.101E+02 -.305E+02 -.646E-03 -.230E-03 0.529E-03 -.278E+02 0.241E+03 0.123E+04 0.334E+02 -.285E+03 -.126E+04 -.559E+01 0.432E+02 0.280E+02 0.442E-02 -.474E-02 0.487E-02 -.153E+02 -.210E+03 0.124E+02 0.182E+02 0.252E+03 -.419E+02 -.292E+01 -.419E+02 0.294E+02 0.106E-02 -.511E-04 0.289E-02 0.748E+02 0.888E+02 0.456E+03 -.832E+02 -.101E+03 -.425E+03 0.845E+01 0.120E+02 -.312E+02 0.965E-04 0.811E-03 -.808E-03 -.153E+02 -.210E+03 0.124E+02 0.182E+02 0.252E+03 -.419E+02 -.292E+01 -.419E+02 0.294E+02 0.106E-02 -.511E-04 0.289E-02 0.748E+02 0.888E+02 0.456E+03 -.832E+02 -.101E+03 -.425E+03 0.845E+01 0.120E+02 -.312E+02 0.965E-04 0.811E-03 -.808E-03 0.174E+03 0.136E+03 -.196E+03 -.208E+03 -.161E+03 0.184E+03 0.346E+02 0.255E+02 0.120E+02 -.167E-02 -.347E-03 0.125E-02 -.232E+03 -.112E+03 0.104E+04 0.265E+03 0.133E+03 -.105E+04 -.338E+02 -.214E+02 0.747E+01 0.106E-02 -.131E-02 -.494E-03 0.174E+03 0.136E+03 -.196E+03 -.208E+03 -.161E+03 0.184E+03 0.346E+02 0.255E+02 0.120E+02 -.167E-02 -.347E-03 0.125E-02 -.232E+03 -.112E+03 0.104E+04 0.265E+03 0.133E+03 -.105E+04 -.338E+02 -.214E+02 0.747E+01 0.106E-02 -.131E-02 -.494E-03 -.266E+01 -.173E+02 0.190E+03 -.127E+02 0.901E+01 -.225E+03 0.153E+02 0.828E+01 0.343E+02 0.191E-02 -.502E-03 0.205E-02 0.273E+02 0.115E+02 0.630E+03 -.225E+02 -.180E+02 -.599E+03 -.486E+01 0.659E+01 -.310E+02 0.262E-02 -.108E-02 -.606E-02 -.266E+01 -.173E+02 0.190E+03 -.127E+02 0.901E+01 -.225E+03 0.153E+02 0.828E+01 0.343E+02 0.191E-02 -.502E-03 0.205E-02 0.273E+02 0.115E+02 0.630E+03 -.225E+02 -.180E+02 -.599E+03 -.486E+01 0.659E+01 -.310E+02 0.262E-02 -.108E-02 -.606E-02 -.298E+02 0.536E+02 0.112E+03 0.600E+02 -.741E+02 -.909E+02 -.301E+02 0.205E+02 -.209E+02 -.684E-03 -.327E-02 -.722E-03 0.492E+02 -.523E+02 0.776E+03 -.751E+02 0.617E+02 -.769E+03 0.259E+02 -.947E+01 -.741E+01 0.201E-02 0.150E-02 -.105E-02 -.298E+02 0.536E+02 0.112E+03 0.600E+02 -.741E+02 -.909E+02 -.301E+02 0.205E+02 -.209E+02 -.684E-03 -.327E-02 -.722E-03 0.492E+02 -.523E+02 0.776E+03 -.751E+02 0.617E+02 -.769E+03 0.259E+02 -.947E+01 -.741E+01 0.201E-02 0.150E-02 -.105E-02 0.517E+02 -.306E+02 0.176E+03 -.738E+02 0.420E+02 -.148E+03 0.221E+02 -.113E+02 -.283E+02 0.219E-02 0.190E-02 0.206E-02 -.486E+02 -.149E+02 0.501E+03 0.348E+02 0.276E+01 -.474E+03 0.139E+02 0.121E+02 -.277E+02 0.315E-02 0.198E-03 0.364E-03 0.517E+02 -.306E+02 0.176E+03 -.738E+02 0.420E+02 -.148E+03 0.221E+02 -.113E+02 -.283E+02 0.219E-02 0.190E-02 0.206E-02 -.486E+02 -.149E+02 0.501E+03 0.348E+02 0.276E+01 -.474E+03 0.139E+02 0.121E+02 -.277E+02 0.315E-02 0.198E-03 0.364E-03 -.524E+01 -.160E+00 -.804E+03 -.114E+02 0.342E+01 0.832E+03 0.166E+02 -.332E+01 -.284E+02 -.158E-02 -.279E-03 0.125E-02 0.470E+02 -.907E+01 -.110E+04 -.657E+02 0.246E+02 0.113E+04 0.187E+02 -.155E+02 -.305E+02 -.231E-02 -.198E-02 -.271E-02 -.524E+01 -.160E+00 -.804E+03 -.114E+02 0.342E+01 0.832E+03 0.166E+02 -.332E+01 -.284E+02 -.158E-02 -.279E-03 0.125E-02 0.470E+02 -.907E+01 -.110E+04 -.657E+02 0.246E+02 0.113E+04 0.187E+02 -.155E+02 -.305E+02 -.231E-02 -.198E-02 -.271E-02 -.210E+00 -.159E+01 -.749E+03 0.169E+02 0.538E+01 0.776E+03 -.167E+02 -.386E+01 -.270E+02 -.238E-02 -.136E-02 -.111E-02 -.358E+02 0.129E+02 -.110E+04 0.572E+02 0.624E+01 0.113E+04 -.214E+02 -.191E+02 -.258E+02 -.199E-02 0.247E-02 -.164E-02 -.210E+00 -.159E+01 -.749E+03 0.169E+02 0.538E+01 0.776E+03 -.167E+02 -.386E+01 -.270E+02 -.238E-02 -.136E-02 -.111E-02 -.358E+02 0.129E+02 -.110E+04 0.572E+02 0.624E+01 0.113E+04 -.214E+02 -.191E+02 -.258E+02 -.199E-02 0.247E-02 -.164E-02 -.566E+02 -.332E+01 -.114E+04 0.956E+02 -.883E+01 0.112E+04 -.389E+02 0.120E+02 0.117E+02 -.757E-02 0.413E-02 -.673E-02 0.717E+01 -.888E+01 -.412E+03 -.610E+01 0.229E+02 0.438E+03 -.107E+01 -.141E+02 -.261E+02 -.567E-03 -.300E-04 0.284E-02 -.566E+02 -.332E+01 -.114E+04 0.956E+02 -.883E+01 0.112E+04 -.389E+02 0.120E+02 0.117E+02 -.757E-02 0.413E-02 -.673E-02 0.717E+01 -.888E+01 -.412E+03 -.610E+01 0.229E+02 0.438E+03 -.107E+01 -.141E+02 -.261E+02 -.567E-03 -.300E-04 0.284E-02 0.747E+01 -.573E+02 -.225E+02 -.918E+01 0.640E+02 0.272E+02 0.167E+01 -.670E+01 -.475E+01 0.676E-04 0.196E-04 0.405E-03 -.100E+01 0.141E+02 0.172E+03 0.304E+01 -.174E+02 -.176E+03 -.209E+01 0.323E+01 0.399E+01 -.728E-04 0.135E-03 -.309E-03 0.747E+01 -.573E+02 -.225E+02 -.918E+01 0.640E+02 0.272E+02 0.167E+01 -.670E+01 -.475E+01 0.676E-04 0.196E-04 0.405E-03 -.100E+01 0.141E+02 0.172E+03 0.304E+01 -.174E+02 -.176E+03 -.209E+01 0.323E+01 0.399E+01 -.728E-04 0.135E-03 -.309E-03 -.483E+02 0.262E+02 -.641E+01 0.544E+02 -.304E+02 0.985E+01 -.611E+01 0.424E+01 -.343E+01 0.372E-04 0.200E-05 0.285E-03 0.357E+02 -.202E+02 0.167E+03 -.404E+02 0.245E+02 -.171E+03 0.468E+01 -.425E+01 0.429E+01 0.102E-03 -.554E-04 -.474E-03 -.483E+02 0.262E+02 -.641E+01 0.544E+02 -.304E+02 0.985E+01 -.611E+01 0.424E+01 -.343E+01 0.372E-04 0.200E-05 0.285E-03 0.357E+02 -.202E+02 0.167E+03 -.404E+02 0.245E+02 -.171E+03 0.468E+01 -.425E+01 0.429E+01 0.102E-03 -.554E-04 -.474E-03 0.559E+02 0.364E+02 0.832E+02 -.616E+02 -.396E+02 -.882E+02 0.569E+01 0.324E+01 0.501E+01 0.319E-04 -.119E-03 0.142E-03 -.362E+02 -.231E+02 0.113E+03 0.425E+02 0.270E+02 -.112E+03 -.627E+01 -.390E+01 -.806E+00 -.160E-03 -.262E-04 -.276E-03 0.559E+02 0.364E+02 0.832E+02 -.616E+02 -.396E+02 -.882E+02 0.569E+01 0.324E+01 0.501E+01 0.319E-04 -.119E-03 0.142E-03 -.362E+02 -.231E+02 0.113E+03 0.425E+02 0.270E+02 -.112E+03 -.627E+01 -.390E+01 -.806E+00 -.160E-03 -.262E-04 -.276E-03 0.196E+02 -.618E+02 0.785E+01 -.218E+02 0.695E+02 -.684E+01 0.216E+01 -.779E+01 -.102E+01 -.965E-04 0.483E-04 0.319E-03 -.128E+02 0.271E+02 0.191E+03 0.138E+02 -.330E+02 -.196E+03 -.101E+01 0.591E+01 0.437E+01 -.105E-04 0.127E-03 -.325E-03 0.196E+02 -.618E+02 0.785E+01 -.218E+02 0.695E+02 -.684E+01 0.216E+01 -.779E+01 -.102E+01 -.965E-04 0.483E-04 0.319E-03 -.128E+02 0.271E+02 0.191E+03 0.138E+02 -.330E+02 -.196E+03 -.101E+01 0.591E+01 0.437E+01 -.105E-04 0.127E-03 -.325E-03 -.718E+02 -.123E+02 0.664E+02 0.794E+02 0.129E+02 -.687E+02 -.765E+01 -.546E+00 0.233E+01 0.542E-04 0.182E-03 0.614E-04 0.178E+01 -.449E+01 0.159E+03 -.519E+01 0.511E+01 -.164E+03 0.340E+01 -.579E+00 0.475E+01 -.352E-04 0.277E-04 -.458E-03 -.718E+02 -.123E+02 0.664E+02 0.794E+02 0.129E+02 -.687E+02 -.765E+01 -.546E+00 0.233E+01 0.542E-04 0.182E-03 0.614E-04 0.178E+01 -.449E+01 0.159E+03 -.519E+01 0.511E+01 -.164E+03 0.340E+01 -.579E+00 0.475E+01 -.352E-04 0.277E-04 -.458E-03 0.265E+02 0.248E+02 0.779E+02 -.286E+02 -.286E+02 -.816E+02 0.206E+01 0.376E+01 0.356E+01 -.767E-04 -.108E-03 -.230E-03 -.600E+02 -.318E+02 0.114E+03 0.669E+02 0.353E+02 -.115E+03 -.694E+01 -.355E+01 0.176E+01 0.114E-03 -.282E-04 -.191E-03 0.265E+02 0.248E+02 0.779E+02 -.286E+02 -.286E+02 -.816E+02 0.206E+01 0.376E+01 0.356E+01 -.767E-04 -.108E-03 -.230E-03 -.600E+02 -.318E+02 0.114E+03 0.669E+02 0.353E+02 -.115E+03 -.694E+01 -.355E+01 0.176E+01 0.114E-03 -.282E-04 -.191E-03 0.134E+01 -.178E+02 -.505E+02 -.242E+01 0.219E+02 0.451E+02 0.110E+01 -.408E+01 0.538E+01 -.619E-04 0.269E-04 0.317E-03 0.221E+02 0.593E+02 -.139E+03 -.228E+02 -.662E+02 0.136E+03 0.711E+00 0.694E+01 0.309E+01 -.985E-04 -.695E-04 -.180E-03 0.134E+01 -.178E+02 -.505E+02 -.242E+01 0.219E+02 0.451E+02 0.110E+01 -.408E+01 0.538E+01 -.619E-04 0.269E-04 0.317E-03 0.221E+02 0.593E+02 -.139E+03 -.228E+02 -.662E+02 0.136E+03 0.711E+00 0.694E+01 0.309E+01 -.985E-04 -.695E-04 -.180E-03 -.485E+02 0.169E+02 -.107E+03 0.546E+02 -.212E+02 0.105E+03 -.607E+01 0.422E+01 0.169E+01 0.933E-04 -.353E-04 0.170E-03 -.453E+02 -.204E+02 -.148E+03 0.513E+02 0.228E+02 0.145E+03 -.606E+01 -.238E+01 0.315E+01 0.794E-04 -.252E-04 -.250E-03 -.485E+02 0.169E+02 -.107E+03 0.546E+02 -.212E+02 0.105E+03 -.607E+01 0.422E+01 0.169E+01 0.933E-04 -.353E-04 0.170E-03 -.453E+02 -.204E+02 -.148E+03 0.513E+02 0.228E+02 0.145E+03 -.606E+01 -.238E+01 0.315E+01 0.794E-04 -.252E-04 -.250E-03 0.473E+02 0.163E+02 -.104E+03 -.534E+02 -.205E+02 0.102E+03 0.608E+01 0.423E+01 0.134E+01 0.888E-04 0.110E-03 0.194E-03 0.508E+02 -.173E+02 -.148E+03 -.572E+02 0.195E+02 0.145E+03 0.638E+01 -.220E+01 0.338E+01 -.408E-04 0.157E-03 -.177E-03 0.473E+02 0.163E+02 -.104E+03 -.534E+02 -.205E+02 0.102E+03 0.608E+01 0.423E+01 0.134E+01 0.888E-04 0.110E-03 0.194E-03 0.508E+02 -.173E+02 -.148E+03 -.572E+02 0.195E+02 0.145E+03 0.638E+01 -.220E+01 0.338E+01 -.408E-04 0.157E-03 -.177E-03 -.376E+01 -.136E+02 -.382E+02 0.501E+01 0.175E+02 0.326E+02 -.127E+01 -.378E+01 0.560E+01 -.141E-03 -.965E-04 0.341E-03 -.134E+02 0.692E+02 -.163E+03 0.136E+02 -.768E+02 0.161E+03 -.198E+00 0.766E+01 0.168E+01 0.134E-05 -.908E-04 -.409E-03 -.376E+01 -.136E+02 -.382E+02 0.501E+01 0.175E+02 0.326E+02 -.127E+01 -.378E+01 0.560E+01 -.141E-03 -.965E-04 0.341E-03 -.134E+02 0.692E+02 -.163E+03 0.136E+02 -.768E+02 0.161E+03 -.198E+00 0.766E+01 0.168E+01 0.134E-05 -.908E-04 -.409E-03 0.279E+02 -.728E+02 -.182E+03 -.312E+02 0.804E+02 0.181E+03 0.321E+01 -.762E+01 0.124E+01 -.288E-03 -.731E-04 -.783E-03 0.398E+02 0.104E+02 -.105E+01 -.464E+02 -.119E+02 -.335E+01 0.660E+01 0.148E+01 0.440E+01 -.269E-04 0.230E-04 0.514E-03 0.279E+02 -.728E+02 -.182E+03 -.312E+02 0.804E+02 0.181E+03 0.321E+01 -.762E+01 0.124E+01 -.288E-03 -.731E-04 -.783E-03 0.398E+02 0.104E+02 -.105E+01 -.464E+02 -.119E+02 -.335E+01 0.660E+01 0.148E+01 0.440E+01 -.269E-04 0.230E-04 0.514E-03 0.495E+02 0.385E+02 -.241E+03 -.545E+02 -.428E+02 0.246E+03 0.499E+01 0.434E+01 -.522E+01 -.259E-03 0.101E-03 -.965E-03 -.326E+02 0.194E+02 -.101E+02 0.389E+02 -.219E+02 0.621E+01 -.630E+01 0.256E+01 0.383E+01 0.470E-04 -.831E-04 0.507E-03 0.495E+02 0.385E+02 -.241E+03 -.545E+02 -.428E+02 0.246E+03 0.499E+01 0.434E+01 -.522E+01 -.259E-03 0.101E-03 -.965E-03 -.326E+02 0.194E+02 -.101E+02 0.389E+02 -.219E+02 0.621E+01 -.630E+01 0.256E+01 0.383E+01 0.470E-04 -.831E-04 0.507E-03 ----------------------------------------------------------------------------------------------- 0.513E+01 0.114E+02 0.192E+03 -.668E-12 0.220E-12 0.108E-11 -.514E+01 -.114E+02 -.192E+03 0.262E-02 -.154E-01 -.822E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04659 -0.18914 15.18537 0.015037 0.001175 -0.021159 3.55865 4.76115 15.18537 0.015037 0.001175 -0.021159 6.78539 9.18493 21.22878 -0.010956 -0.043744 0.011959 3.18016 4.23464 21.22878 -0.010956 -0.043744 0.011959 3.16877 8.16066 18.99223 0.009766 -0.012836 0.023760 4.07012 1.43201 12.80479 -0.009967 0.087965 0.139092 6.77400 3.21037 18.99223 0.009766 -0.012836 0.023760 0.46488 6.38231 12.80479 -0.009967 0.087965 0.139092 0.80097 2.39286 18.85208 0.010323 0.051629 -0.005135 6.59293 7.22708 12.26435 0.052340 -0.130328 -0.048264 4.40621 7.34316 18.85208 0.010323 0.051629 -0.005135 2.98769 2.27679 12.26435 0.052340 -0.130328 -0.048264 3.15016 8.66538 20.48325 0.018384 0.003783 -0.017020 4.26395 0.16567 12.11985 0.040820 -0.164468 0.028963 6.75540 3.71508 20.48325 0.018384 0.003783 -0.017020 0.65872 5.11596 12.11985 0.040820 -0.164468 0.028963 3.16769 9.34452 18.16524 0.023569 0.022127 0.005119 3.69763 1.08808 14.28153 0.015446 -0.052246 -0.037910 6.77292 4.39422 18.16524 0.023569 0.022127 0.005119 0.09239 6.03838 14.28153 0.015446 -0.052246 -0.037910 1.98811 7.28702 18.80558 -0.011288 0.034056 -0.010787 5.34143 2.24127 12.86125 0.014045 -0.029589 0.001682 5.59334 2.33673 18.80558 -0.011288 0.034056 -0.010787 1.73620 7.19157 12.86125 0.014045 -0.029589 0.001682 1.26907 0.63401 16.61975 -0.003953 -0.039928 0.000553 5.67319 8.66454 14.12372 -0.035391 0.097685 -0.049767 4.87431 5.58431 16.61975 -0.003953 -0.039928 0.000553 2.06795 3.71424 14.12372 -0.035391 0.097685 -0.049767 1.91103 4.96333 16.56858 0.044692 0.032513 -0.013478 5.03019 4.64988 13.86996 0.001379 0.006362 -0.017149 5.51626 0.01304 16.56858 0.044692 0.032513 -0.013478 1.42496 9.60017 13.86996 0.001379 0.006362 -0.017149 0.70569 7.79423 15.97665 0.014454 0.121468 0.114849 6.90396 1.88358 14.80546 0.070092 -0.030047 0.090750 4.31092 2.84393 15.97665 0.014454 0.121468 0.114849 3.29873 6.83387 14.80546 0.070092 -0.030047 0.090750 1.14970 0.61397 20.73479 -0.064131 -0.068161 0.023681 1.07288 7.82899 21.91807 -0.002584 0.015815 0.022222 4.75493 5.56427 20.73479 -0.064131 -0.068161 0.023681 4.67811 2.87870 21.91807 -0.002584 0.015815 0.022222 1.57647 5.49184 20.59361 0.064347 -0.075846 0.064039 1.66548 3.00244 22.03522 -0.018147 0.021052 -0.022922 5.18170 0.54154 20.59361 0.064347 -0.075846 0.064039 5.27072 7.95274 22.03522 -0.018147 0.021052 -0.022922 2.95588 5.31346 23.09276 0.133442 -0.078769 -0.131947 3.22913 3.39891 19.39578 0.005891 0.002896 0.004759 6.56111 0.36316 23.09276 0.133442 -0.078769 -0.131947 6.83436 8.34920 19.39578 0.005891 0.002896 0.004759 1.08942 1.40366 17.18601 -0.065721 0.029645 -0.022936 6.07574 8.05886 13.37229 -0.036699 -0.006655 0.050416 4.69465 6.35395 17.18601 -0.065721 0.029645 -0.022936 2.47051 3.10856 13.37229 -0.036699 -0.006655 0.050416 1.99562 0.14013 17.04989 -0.034624 -0.016972 -0.001032 5.06970 9.22515 13.56511 0.021860 0.041815 -0.117842 5.60085 5.09042 17.04989 -0.034624 -0.016972 -0.001032 1.46447 4.27486 13.56511 0.021860 0.041815 -0.117842 1.22289 4.59565 15.97447 -0.035587 0.054718 -0.016206 5.87972 5.16078 13.97133 -0.012750 -0.002145 0.034166 4.82812 9.54595 15.97447 -0.035587 0.054718 -0.016206 2.27448 0.21048 13.97133 -0.012750 -0.002145 0.034166 1.63818 5.90043 16.67864 -0.008275 -0.041135 -0.030929 5.18236 3.84867 13.29323 0.013383 0.029426 0.006867 5.24342 0.95013 16.67864 -0.008275 -0.041135 -0.030929 1.57713 8.79896 13.29323 0.013383 0.029426 0.006867 1.64407 7.85750 15.68602 -0.015206 0.017013 -0.001591 6.30672 1.99461 13.96609 -0.023502 0.038080 -0.068897 5.24930 2.90720 15.68602 -0.015206 0.017013 -0.001591 2.70149 6.94490 13.96609 -0.023502 0.038080 -0.068897 0.35432 7.08902 15.28967 -0.046160 -0.041557 -0.076326 0.54689 2.32113 14.57708 -0.052962 0.006893 -0.016720 3.95956 2.13873 15.28967 -0.046160 -0.041557 -0.076326 4.15212 7.27142 14.57708 -0.052962 0.006893 -0.016720 0.99299 1.21614 19.93326 0.011250 0.020892 0.030887 0.98814 6.92893 21.50356 -0.021042 0.009744 -0.008619 4.59822 6.16643 19.93326 0.011250 0.020892 0.030887 4.59337 1.97864 21.50356 -0.021042 0.009744 -0.008619 1.94232 0.05990 20.50173 0.017699 -0.006148 0.057624 1.90970 8.14887 21.46543 -0.028060 -0.008482 0.019866 5.54755 5.01019 20.50173 0.017699 -0.006148 0.057624 5.51493 3.19858 21.46543 -0.028060 -0.008482 0.019866 0.77650 4.93140 20.40469 -0.018278 0.026475 0.002200 0.82541 3.28230 21.57871 -0.004606 -0.056567 -0.035805 4.38174 -0.01889 20.40469 -0.018278 0.026475 0.002200 4.43064 8.23260 21.57871 -0.004606 -0.056567 -0.035805 1.75435 6.05173 19.76841 -0.005969 0.053310 -0.022599 1.68431 2.03917 21.80990 0.036989 -0.014093 -0.040389 5.35959 1.10144 19.76841 -0.005969 0.053310 -0.022599 5.28954 6.98947 21.80990 0.036989 -0.014093 -0.040389 2.55943 6.19458 22.95797 -0.086020 0.053210 0.094150 2.42934 3.21128 18.85492 -0.014145 0.017954 0.020364 6.16466 1.24428 22.95797 -0.086020 0.053210 0.094150 6.03457 8.16158 18.85492 -0.014145 0.017954 0.020364 -1.24624 -0.11640 23.69443 0.023610 -0.000748 0.002574 0.42047 8.02004 18.90904 0.007208 0.022763 -0.015112 2.35899 4.83389 23.69443 0.023610 -0.000748 0.002574 4.02571 3.06974 18.90904 0.007208 0.022763 -0.015112 ----------------------------------------------------------------------------------- total drift: -0.002254 0.003206 -0.002375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9237126713 eV energy without entropy= -504.9237126713 energy(sigma->0) = -504.92371267 d Force = 0.8509896E-02[ 0.723E-02, 0.979E-02] d Energy = 0.8542242E-02-0.323E-04 d Force =-0.4238362E+02[-0.423E+02,-0.424E+02] d Ewald =-0.4238364E+02 0.232E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008542 1 .order -0.008510 -0.009787 -0.007233 (g-gl).g = 0.488E-01 g.g = 0.475E-01 gl.gl = 0.743E-01 g(Force) = 0.475E-01 g(Stress)= 0.000E+00 ortho = 0.888E-03 gamma = 0.65694 trial = 0.20357 opt step = 0.78008 (harmonic = 0.78008) maximal distance =0.03441667 next E = -504.933922 (d E = -0.01875) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8523057E-01 (-0.4528392E+01) number of electron 320.0000000 magnetization augmentation part 24.2871735 magnetization free energy = -0.499421262493E+03 energy without entropy= -0.499421262493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9568714E-01 (-0.1038885E+00) number of electron 320.0000000 magnetization augmentation part 24.2890252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 0.9161 free energy = -0.499516949632E+03 energy without entropy= -0.499516949632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4306940E-02 (-0.2258988E-02) number of electron 320.0000000 magnetization augmentation part 24.2885135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 0.9374 1.8895 free energy = -0.499512642692E+03 energy without entropy= -0.499512642692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9286815E-03 (-0.1742355E-02) number of electron 320.0000000 magnetization augmentation part 24.2888186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.1189 0.9175 0.9175 free energy = -0.499511714010E+03 energy without entropy= -0.499511714010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1279906E-03 (-0.3240517E-03) number of electron 320.0000000 magnetization augmentation part 24.2882794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 2.4060 0.8640 1.0270 1.0270 free energy = -0.499511586020E+03 energy without entropy= -0.499511586020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8232189E-04 (-0.6123841E-04) number of electron 320.0000000 magnetization augmentation part 24.2883362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.4257 1.1183 1.1183 0.9604 0.9604 free energy = -0.499511668342E+03 energy without entropy= -0.499511668342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2564419E-04 (-0.3636650E-05) number of electron 320.0000000 magnetization augmentation part 24.2882772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.6400 1.6342 0.9988 0.9988 1.1896 0.8315 free energy = -0.499511693986E+03 energy without entropy= -0.499511693986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3785639E-04 (-0.2184257E-05) number of electron 320.0000000 magnetization augmentation part 24.2882570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.5559 1.7716 1.0630 1.0630 1.0923 0.9176 0.9176 free energy = -0.499511731842E+03 energy without entropy= -0.499511731842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1677570E-04 (-0.3016566E-06) number of electron 320.0000000 magnetization augmentation part 24.2882751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.5325 2.1392 1.2470 1.2470 0.9775 0.8793 0.9866 0.9866 free energy = -0.499511748618E+03 energy without entropy= -0.499511748618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2064218E-04 (-0.1669223E-06) number of electron 320.0000000 magnetization augmentation part 24.2882737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.6235 2.1800 1.7219 1.0354 1.0354 1.0914 1.0914 0.9242 0.9316 free energy = -0.499511769260E+03 energy without entropy= -0.499511769260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1756875E-04 (-0.1562207E-06) number of electron 320.0000000 magnetization augmentation part 24.2882835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 3.2478 2.4969 2.0694 1.2326 1.2326 1.0236 1.0236 0.9590 0.9152 0.9152 free energy = -0.499511786829E+03 energy without entropy= -0.499511786829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1707230E-04 (-0.1665822E-06) number of electron 320.0000000 magnetization augmentation part 24.2882697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 3.3376 2.4920 1.9347 1.3454 1.3454 1.0350 1.0350 0.9379 0.9379 0.9767 0.8431 free energy = -0.499511803901E+03 energy without entropy= -0.499511803901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 462( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5456517E-05 (-0.4387461E-07) number of electron 320.0000000 magnetization augmentation part 24.2882697 magnetization free energy = -0.499511809358E+03 energy without entropy= -0.499511809358E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7179 2 -41.7179 3 -44.8014 4 -44.8014 5-100.1707 6 -96.3713 7-100.1707 8 -96.3713 9 -79.9349 10 -75.9885 11 -79.9349 12 -75.9885 13 -80.2972 14 -75.7676 15 -80.2972 16 -75.7676 17 -79.4808 18 -76.3562 19 -79.4808 20 -76.3562 21 -79.8642 22 -76.2362 23 -79.8642 24 -76.2362 25 -78.5078 26 -77.0813 27 -78.5078 28 -77.0813 29 -78.5865 30 -76.8244 31 -78.5865 32 -76.8244 33 -77.5646 34 -77.4184 35 -77.5646 36 -77.4184 37 -80.8395 38 -80.7403 39 -80.8395 40 -80.7403 41 -80.7740 42 -80.7843 43 -80.7740 44 -80.7843 45 -81.4576 46 -80.0041 47 -81.4576 48 -80.0041 49 -42.5014 50 -39.5969 51 -42.5014 52 -39.5969 53 -42.2523 54 -40.3541 55 -42.2523 56 -40.3541 57 -42.2108 58 -40.1803 59 -42.2108 60 -40.1803 61 -42.2224 62 -40.0200 63 -42.2224 64 -40.0200 65 -41.5016 66 -39.9254 67 -41.5016 68 -39.9254 69 -40.0285 70 -41.0914 71 -40.0285 72 -41.0914 73 -43.6780 74 -44.2306 75 -43.6780 76 -44.2306 77 -44.2755 78 -44.0426 79 -44.2755 80 -44.0426 81 -44.2191 82 -44.1853 83 -44.2191 84 -44.1853 85 -43.5937 86 -44.2613 87 -43.5937 88 -44.2613 89 -45.2487 90 -43.4353 91 -45.2487 92 -43.4353 93 -45.2560 94 -43.2877 95 -45.2560 96 -43.2877 E-fermi : -1.9791 XC(G=0): -4.2088 alpha+bet : -3.1374 Fermi energy: -1.9791125530 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6219 2.00000 2 -28.6031 2.00000 3 -26.1952 2.00000 4 -26.1746 2.00000 5 -25.7630 2.00000 6 -25.6779 2.00000 7 -25.5837 2.00000 8 -25.5348 2.00000 9 -25.5119 2.00000 10 -25.2986 2.00000 11 -25.1669 2.00000 12 -25.1318 2.00000 13 -24.8675 2.00000 14 -24.8441 2.00000 15 -24.7109 2.00000 16 -24.7010 2.00000 17 -24.4734 2.00000 18 -24.4538 2.00000 19 -24.4281 2.00000 20 -24.4019 2.00000 21 -24.2452 2.00000 22 -24.1530 2.00000 23 -23.3391 2.00000 24 -23.3142 2.00000 25 -23.2316 2.00000 26 -23.2316 2.00000 27 -22.2533 2.00000 28 -22.2496 2.00000 29 -21.9724 2.00000 30 -21.9715 2.00000 31 -21.7523 2.00000 32 -21.6195 2.00000 33 -21.5409 2.00000 34 -21.4190 2.00000 35 -20.7971 2.00000 36 -20.6247 2.00000 37 -20.6231 2.00000 38 -20.5921 2.00000 39 -20.4194 2.00000 40 -20.3788 2.00000 41 -14.9400 2.00000 42 -14.5696 2.00000 43 -14.0400 2.00000 44 -13.9585 2.00000 45 -13.8896 2.00000 46 -13.8162 2.00000 47 -13.5612 2.00000 48 -13.2666 2.00000 49 -12.9829 2.00000 50 -12.9096 2.00000 51 -12.8885 2.00000 52 -12.8687 2.00000 53 -12.6818 2.00000 54 -12.6577 2.00000 55 -12.0812 2.00000 56 -11.9440 2.00000 57 -11.9115 2.00000 58 -11.7210 2.00000 59 -11.6824 2.00000 60 -11.3163 2.00000 61 -11.1930 2.00000 62 -11.1656 2.00000 63 -11.1654 2.00000 64 -10.9973 2.00000 65 -10.9359 2.00000 66 -10.9113 2.00000 67 -10.8046 2.00000 68 -10.6906 2.00000 69 -10.5821 2.00000 70 -10.5779 2.00000 71 -10.4122 2.00000 72 -10.4018 2.00000 73 -10.3213 2.00000 74 -10.2151 2.00000 75 -10.2033 2.00000 76 -10.0990 2.00000 77 -10.0550 2.00000 78 -9.8721 2.00000 79 -9.8563 2.00000 80 -9.8457 2.00000 81 -9.7310 2.00000 82 -9.7261 2.00000 83 -9.5294 2.00000 84 -9.4095 2.00000 85 -9.2184 2.00000 86 -8.9203 2.00000 87 -8.9135 2.00000 88 -8.7048 2.00000 89 -8.6082 2.00000 90 -8.5500 2.00000 91 -8.5150 2.00000 92 -8.4277 2.00000 93 -8.4082 2.00000 94 -8.3992 2.00000 95 -8.3053 2.00000 96 -8.2570 2.00000 97 -8.2147 2.00000 98 -8.1802 2.00000 99 -8.0768 2.00000 100 -8.0541 2.00000 101 -8.0493 2.00000 102 -7.9929 2.00000 103 -7.9887 2.00000 104 -7.9537 2.00000 105 -7.9072 2.00000 106 -7.9060 2.00000 107 -7.8406 2.00000 108 -7.8240 2.00000 109 -7.7794 2.00000 110 -7.6607 2.00000 111 -7.6253 2.00000 112 -7.6078 2.00000 113 -7.5735 2.00000 114 -7.4820 2.00000 115 -7.3441 2.00000 116 -7.2614 2.00000 117 -7.0736 2.00000 118 -6.9396 2.00000 119 -6.9367 2.00000 120 -6.8460 2.00000 121 -6.8138 2.00000 122 -6.7684 2.00000 123 -6.6967 2.00000 124 -6.6737 2.00000 125 -6.4754 2.00000 126 -6.4733 2.00000 127 -6.3535 2.00000 128 -6.3162 2.00000 129 -6.2735 2.00000 130 -6.2675 2.00000 131 -6.1245 2.00000 132 -6.0711 2.00000 133 -5.5284 2.00000 134 -5.4600 2.00000 135 -5.3529 2.00000 136 -5.2733 2.00000 137 -5.2172 2.00000 138 -5.1172 2.00000 139 -5.0235 2.00000 140 -4.8063 2.00000 141 -4.7016 2.00000 142 -4.6725 2.00000 143 -4.5258 2.00000 144 -4.4606 2.00000 145 -4.4464 2.00000 146 -4.3988 2.00000 147 -4.1649 2.00000 148 -4.1542 2.00000 149 -4.1402 2.00000 150 -4.1090 2.00000 151 -4.0160 2.00000 152 -3.9934 2.00000 153 -3.7138 2.00000 154 -3.6239 2.00000 155 -2.6940 2.00000 156 -2.6556 2.00000 157 -2.5619 2.00000 158 -2.4546 2.00000 159 -2.3032 2.00000 160 -2.2989 2.00000 161 -1.3668 0.00000 162 -0.0101 0.00000 163 0.1724 0.00000 164 0.5482 0.00000 165 1.1564 0.00000 166 1.4094 0.00000 167 1.8521 0.00000 168 1.8772 0.00000 169 1.9476 0.00000 170 2.0545 0.00000 171 2.0986 0.00000 172 2.3760 0.00000 173 2.4542 0.00000 174 2.4776 0.00000 175 2.6085 0.00000 176 2.7666 0.00000 177 2.8575 0.00000 178 2.8655 0.00000 179 2.9467 0.00000 180 3.0212 0.00000 181 3.0945 0.00000 182 3.2001 0.00000 183 3.2436 0.00000 184 3.3380 0.00000 185 3.3863 0.00000 186 3.5410 0.00000 187 3.6230 0.00000 188 3.7917 0.00000 189 3.8304 0.00000 190 3.8615 0.00000 191 3.9323 0.00000 192 4.0384 0.00000 193 4.0951 0.00000 194 4.1422 0.00000 195 4.2116 0.00000 196 4.2311 0.00000 197 4.3049 0.00000 198 4.4336 0.00000 199 4.5030 0.00000 200 4.5650 0.00000 201 4.8239 0.00000 202 4.9914 0.00000 203 5.0670 0.00000 204 5.1081 0.00000 205 5.1315 0.00000 206 5.1759 0.00000 207 5.2672 0.00000 208 5.2826 0.00000 209 5.3496 0.00000 210 5.3497 0.00000 211 5.3774 0.00000 212 5.4538 0.00000 213 5.5054 0.00000 214 5.5255 0.00000 215 5.6184 0.00000 216 5.6260 0.00000 217 5.6577 0.00000 218 5.7590 0.00000 219 5.7779 0.00000 220 5.7823 0.00000 221 5.8136 0.00000 222 5.9037 0.00000 223 5.9979 0.00000 224 6.0397 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6152 2.00000 2 -28.6058 2.00000 3 -26.1889 2.00000 4 -26.1785 2.00000 5 -25.7502 2.00000 6 -25.7115 2.00000 7 -25.5613 2.00000 8 -25.5275 2.00000 9 -25.4821 2.00000 10 -25.3647 2.00000 11 -25.1669 2.00000 12 -25.1485 2.00000 13 -24.8610 2.00000 14 -24.8492 2.00000 15 -24.7584 2.00000 16 -24.7458 2.00000 17 -24.5178 2.00000 18 -24.5008 2.00000 19 -24.3164 2.00000 20 -24.2922 2.00000 21 -24.2234 2.00000 22 -24.1549 2.00000 23 -23.3338 2.00000 24 -23.3212 2.00000 25 -23.2317 2.00000 26 -23.2317 2.00000 27 -22.2489 2.00000 28 -22.2474 2.00000 29 -22.0076 2.00000 30 -22.0043 2.00000 31 -21.7016 2.00000 32 -21.6348 2.00000 33 -21.4927 2.00000 34 -21.4345 2.00000 35 -20.7589 2.00000 36 -20.6738 2.00000 37 -20.6121 2.00000 38 -20.5942 2.00000 39 -20.4120 2.00000 40 -20.3921 2.00000 41 -14.9069 2.00000 42 -14.7376 2.00000 43 -14.0290 2.00000 44 -13.9799 2.00000 45 -13.8895 2.00000 46 -13.8495 2.00000 47 -13.4270 2.00000 48 -13.3164 2.00000 49 -13.1592 2.00000 50 -13.1569 2.00000 51 -12.8696 2.00000 52 -12.8437 2.00000 53 -12.6115 2.00000 54 -12.5547 2.00000 55 -12.0256 2.00000 56 -12.0175 2.00000 57 -11.6864 2.00000 58 -11.5888 2.00000 59 -11.5747 2.00000 60 -11.3620 2.00000 61 -11.2031 2.00000 62 -11.1754 2.00000 63 -11.1078 2.00000 64 -11.0019 2.00000 65 -10.9568 2.00000 66 -10.9311 2.00000 67 -10.8319 2.00000 68 -10.6959 2.00000 69 -10.5301 2.00000 70 -10.5212 2.00000 71 -10.3486 2.00000 72 -10.3326 2.00000 73 -10.2248 2.00000 74 -10.1930 2.00000 75 -10.1907 2.00000 76 -10.1553 2.00000 77 -10.1222 2.00000 78 -10.0333 2.00000 79 -9.8135 2.00000 80 -9.8104 2.00000 81 -9.7280 2.00000 82 -9.6917 2.00000 83 -9.4888 2.00000 84 -9.4391 2.00000 85 -9.1823 2.00000 86 -9.0164 2.00000 87 -8.8794 2.00000 88 -8.7575 2.00000 89 -8.6426 2.00000 90 -8.5802 2.00000 91 -8.4317 2.00000 92 -8.4040 2.00000 93 -8.3809 2.00000 94 -8.3669 2.00000 95 -8.2894 2.00000 96 -8.2752 2.00000 97 -8.2336 2.00000 98 -8.1690 2.00000 99 -8.1048 2.00000 100 -8.0997 2.00000 101 -8.0683 2.00000 102 -8.0525 2.00000 103 -8.0490 2.00000 104 -8.0124 2.00000 105 -7.9306 2.00000 106 -7.8648 2.00000 107 -7.8336 2.00000 108 -7.7524 2.00000 109 -7.7073 2.00000 110 -7.6684 2.00000 111 -7.6605 2.00000 112 -7.6523 2.00000 113 -7.5786 2.00000 114 -7.5624 2.00000 115 -7.4043 2.00000 116 -7.3241 2.00000 117 -7.0098 2.00000 118 -6.9973 2.00000 119 -6.8934 2.00000 120 -6.8321 2.00000 121 -6.8156 2.00000 122 -6.7858 2.00000 123 -6.6275 2.00000 124 -6.6017 2.00000 125 -6.4891 2.00000 126 -6.4690 2.00000 127 -6.4103 2.00000 128 -6.3385 2.00000 129 -6.2870 2.00000 130 -6.2654 2.00000 131 -6.1787 2.00000 132 -6.1577 2.00000 133 -5.5500 2.00000 134 -5.5079 2.00000 135 -5.3420 2.00000 136 -5.2834 2.00000 137 -5.1513 2.00000 138 -5.1087 2.00000 139 -4.9617 2.00000 140 -4.8697 2.00000 141 -4.6955 2.00000 142 -4.6804 2.00000 143 -4.5216 2.00000 144 -4.5042 2.00000 145 -4.4508 2.00000 146 -4.4283 2.00000 147 -4.2046 2.00000 148 -4.1946 2.00000 149 -4.1025 2.00000 150 -4.0506 2.00000 151 -4.0169 2.00000 152 -4.0075 2.00000 153 -3.6863 2.00000 154 -3.6395 2.00000 155 -2.6727 2.00000 156 -2.6554 2.00000 157 -2.5353 2.00000 158 -2.4813 2.00000 159 -2.3084 2.00000 160 -2.3053 2.00000 161 -0.9727 0.00000 162 -0.1602 0.00000 163 0.5037 0.00000 164 0.6162 0.00000 165 0.9049 0.00000 166 1.3706 0.00000 167 1.5905 0.00000 168 1.7132 0.00000 169 1.9100 0.00000 170 2.1185 0.00000 171 2.2000 0.00000 172 2.3675 0.00000 173 2.4936 0.00000 174 2.5816 0.00000 175 2.5941 0.00000 176 2.6773 0.00000 177 2.8412 0.00000 178 2.9482 0.00000 179 3.0314 0.00000 180 3.0615 0.00000 181 3.1157 0.00000 182 3.1681 0.00000 183 3.3160 0.00000 184 3.3768 0.00000 185 3.4214 0.00000 186 3.5356 0.00000 187 3.5756 0.00000 188 3.6107 0.00000 189 3.7495 0.00000 190 3.9139 0.00000 191 4.0392 0.00000 192 4.1255 0.00000 193 4.2312 0.00000 194 4.2965 0.00000 195 4.3059 0.00000 196 4.4299 0.00000 197 4.4656 0.00000 198 4.4803 0.00000 199 4.6209 0.00000 200 4.6319 0.00000 201 4.7197 0.00000 202 4.8295 0.00000 203 4.8735 0.00000 204 4.9776 0.00000 205 4.9884 0.00000 206 5.1361 0.00000 207 5.1556 0.00000 208 5.2263 0.00000 209 5.2516 0.00000 210 5.3063 0.00000 211 5.3484 0.00000 212 5.3916 0.00000 213 5.4695 0.00000 214 5.5567 0.00000 215 5.6289 0.00000 216 5.6507 0.00000 217 5.7556 0.00000 218 5.7987 0.00000 219 5.8009 0.00000 220 5.8661 0.00000 221 5.8851 0.00000 222 5.8972 0.00000 223 5.9609 0.00000 224 6.0095 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6126 2.00000 2 -28.6126 2.00000 3 -26.1843 2.00000 4 -26.1843 2.00000 5 -25.7184 2.00000 6 -25.7184 2.00000 7 -25.6122 2.00000 8 -25.6122 2.00000 9 -25.3211 2.00000 10 -25.3211 2.00000 11 -25.1889 2.00000 12 -25.1889 2.00000 13 -24.8559 2.00000 14 -24.8559 2.00000 15 -24.7041 2.00000 16 -24.7041 2.00000 17 -24.4630 2.00000 18 -24.4630 2.00000 19 -24.4139 2.00000 20 -24.4139 2.00000 21 -24.1965 2.00000 22 -24.1965 2.00000 23 -23.3266 2.00000 24 -23.3266 2.00000 25 -23.2321 2.00000 26 -23.2321 2.00000 27 -22.2513 2.00000 28 -22.2513 2.00000 29 -21.9724 2.00000 30 -21.9724 2.00000 31 -21.6886 2.00000 32 -21.6886 2.00000 33 -21.4847 2.00000 34 -21.4847 2.00000 35 -20.7130 2.00000 36 -20.7130 2.00000 37 -20.5955 2.00000 38 -20.5955 2.00000 39 -20.4010 2.00000 40 -20.4010 2.00000 41 -14.8020 2.00000 42 -14.8020 2.00000 43 -13.9658 2.00000 44 -13.9658 2.00000 45 -13.7175 2.00000 46 -13.7175 2.00000 47 -13.5542 2.00000 48 -13.5542 2.00000 49 -12.9590 2.00000 50 -12.9590 2.00000 51 -12.8460 2.00000 52 -12.8460 2.00000 53 -12.7209 2.00000 54 -12.7209 2.00000 55 -11.9724 2.00000 56 -11.9724 2.00000 57 -11.7609 2.00000 58 -11.7609 2.00000 59 -11.5572 2.00000 60 -11.5572 2.00000 61 -11.1885 2.00000 62 -11.1885 2.00000 63 -11.0660 2.00000 64 -11.0660 2.00000 65 -10.9168 2.00000 66 -10.9168 2.00000 67 -10.8112 2.00000 68 -10.8112 2.00000 69 -10.5438 2.00000 70 -10.5438 2.00000 71 -10.4103 2.00000 72 -10.4103 2.00000 73 -10.2322 2.00000 74 -10.2322 2.00000 75 -10.1760 2.00000 76 -10.1760 2.00000 77 -9.8949 2.00000 78 -9.8949 2.00000 79 -9.8593 2.00000 80 -9.8593 2.00000 81 -9.8087 2.00000 82 -9.8087 2.00000 83 -9.4312 2.00000 84 -9.4312 2.00000 85 -9.1150 2.00000 86 -9.1150 2.00000 87 -8.7449 2.00000 88 -8.7449 2.00000 89 -8.5798 2.00000 90 -8.5798 2.00000 91 -8.4911 2.00000 92 -8.4911 2.00000 93 -8.3420 2.00000 94 -8.3420 2.00000 95 -8.3186 2.00000 96 -8.3186 2.00000 97 -8.1848 2.00000 98 -8.1848 2.00000 99 -8.0714 2.00000 100 -8.0714 2.00000 101 -8.0491 2.00000 102 -8.0491 2.00000 103 -7.9189 2.00000 104 -7.9189 2.00000 105 -7.8787 2.00000 106 -7.8787 2.00000 107 -7.8155 2.00000 108 -7.8155 2.00000 109 -7.7855 2.00000 110 -7.7855 2.00000 111 -7.6294 2.00000 112 -7.6294 2.00000 113 -7.5522 2.00000 114 -7.5522 2.00000 115 -7.3313 2.00000 116 -7.3313 2.00000 117 -7.0315 2.00000 118 -7.0315 2.00000 119 -6.9246 2.00000 120 -6.9246 2.00000 121 -6.7948 2.00000 122 -6.7948 2.00000 123 -6.5886 2.00000 124 -6.5886 2.00000 125 -6.4432 2.00000 126 -6.4432 2.00000 127 -6.3568 2.00000 128 -6.3568 2.00000 129 -6.2880 2.00000 130 -6.2880 2.00000 131 -6.1059 2.00000 132 -6.1059 2.00000 133 -5.4787 2.00000 134 -5.4787 2.00000 135 -5.3156 2.00000 136 -5.3156 2.00000 137 -5.1710 2.00000 138 -5.1710 2.00000 139 -4.9111 2.00000 140 -4.9111 2.00000 141 -4.6476 2.00000 142 -4.6476 2.00000 143 -4.5211 2.00000 144 -4.5211 2.00000 145 -4.4298 2.00000 146 -4.4298 2.00000 147 -4.1954 2.00000 148 -4.1954 2.00000 149 -4.0780 2.00000 150 -4.0780 2.00000 151 -4.0301 2.00000 152 -4.0301 2.00000 153 -3.6683 2.00000 154 -3.6683 2.00000 155 -2.6677 2.00000 156 -2.6677 2.00000 157 -2.5093 2.00000 158 -2.5093 2.00000 159 -2.3069 2.00000 160 -2.3069 2.00000 161 -0.8964 0.00000 162 -0.8964 0.00000 163 0.5643 0.00000 164 0.5643 0.00000 165 1.4368 0.00000 166 1.4368 0.00000 167 1.6603 0.00000 168 1.6603 0.00000 169 2.0205 0.00000 170 2.0205 0.00000 171 2.2705 0.00000 172 2.2705 0.00000 173 2.5896 0.00000 174 2.5896 0.00000 175 2.6708 0.00000 176 2.6708 0.00000 177 2.8508 0.00000 178 2.8508 0.00000 179 2.9802 0.00000 180 2.9802 0.00000 181 3.0863 0.00000 182 3.0863 0.00000 183 3.2978 0.00000 184 3.2978 0.00000 185 3.4367 0.00000 186 3.4367 0.00000 187 3.5862 0.00000 188 3.5862 0.00000 189 3.8143 0.00000 190 3.8143 0.00000 191 3.9622 0.00000 192 3.9622 0.00000 193 4.3232 0.00000 194 4.3232 0.00000 195 4.3860 0.00000 196 4.3860 0.00000 197 4.4528 0.00000 198 4.4528 0.00000 199 4.6056 0.00000 200 4.6056 0.00000 201 4.8025 0.00000 202 4.8025 0.00000 203 4.8853 0.00000 204 4.8853 0.00000 205 4.9690 0.00000 206 4.9690 0.00000 207 5.2030 0.00000 208 5.2030 0.00000 209 5.3706 0.00000 210 5.3706 0.00000 211 5.4098 0.00000 212 5.4098 0.00000 213 5.4811 0.00000 214 5.4811 0.00000 215 5.6335 0.00000 216 5.6335 0.00000 217 5.7596 0.00000 218 5.7596 0.00000 219 5.9171 0.00000 220 5.9171 0.00000 221 6.0059 0.00000 222 6.0059 0.00000 223 6.0636 0.00000 224 6.0636 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6109 2.00000 2 -28.6100 2.00000 3 -26.1838 2.00000 4 -26.1822 2.00000 5 -25.7152 2.00000 6 -25.7079 2.00000 7 -25.6318 2.00000 8 -25.6229 2.00000 9 -25.3140 2.00000 10 -25.2974 2.00000 11 -25.2323 2.00000 12 -25.1859 2.00000 13 -24.8575 2.00000 14 -24.8527 2.00000 15 -24.7715 2.00000 16 -24.7542 2.00000 17 -24.5160 2.00000 18 -24.4944 2.00000 19 -24.3068 2.00000 20 -24.3033 2.00000 21 -24.1864 2.00000 22 -24.1838 2.00000 23 -23.3312 2.00000 24 -23.3228 2.00000 25 -23.2351 2.00000 26 -23.2297 2.00000 27 -22.2496 2.00000 28 -22.2472 2.00000 29 -22.0085 2.00000 30 -22.0078 2.00000 31 -21.7064 2.00000 32 -21.6108 2.00000 33 -21.4907 2.00000 34 -21.4471 2.00000 35 -20.7781 2.00000 36 -20.6608 2.00000 37 -20.6200 2.00000 38 -20.5845 2.00000 39 -20.4176 2.00000 40 -20.3854 2.00000 41 -14.8434 2.00000 42 -14.8369 2.00000 43 -13.9780 2.00000 44 -13.9689 2.00000 45 -13.8117 2.00000 46 -13.7986 2.00000 47 -13.5095 2.00000 48 -13.4536 2.00000 49 -13.1602 2.00000 50 -13.1282 2.00000 51 -12.8747 2.00000 52 -12.8616 2.00000 53 -12.6142 2.00000 54 -12.5626 2.00000 55 -11.9458 2.00000 56 -11.8487 2.00000 57 -11.7528 2.00000 58 -11.7448 2.00000 59 -11.5354 2.00000 60 -11.3570 2.00000 61 -11.2365 2.00000 62 -11.1435 2.00000 63 -11.0715 2.00000 64 -11.0621 2.00000 65 -10.9521 2.00000 66 -10.9072 2.00000 67 -10.8506 2.00000 68 -10.7268 2.00000 69 -10.5794 2.00000 70 -10.4025 2.00000 71 -10.3836 2.00000 72 -10.2513 2.00000 73 -10.2163 2.00000 74 -10.2152 2.00000 75 -10.1902 2.00000 76 -10.1860 2.00000 77 -10.0597 2.00000 78 -10.0384 2.00000 79 -9.8093 2.00000 80 -9.8001 2.00000 81 -9.7938 2.00000 82 -9.7406 2.00000 83 -9.4892 2.00000 84 -9.3282 2.00000 85 -9.1860 2.00000 86 -9.1779 2.00000 87 -8.8066 2.00000 88 -8.7955 2.00000 89 -8.6839 2.00000 90 -8.6011 2.00000 91 -8.4182 2.00000 92 -8.3985 2.00000 93 -8.3548 2.00000 94 -8.3330 2.00000 95 -8.3037 2.00000 96 -8.3025 2.00000 97 -8.2295 2.00000 98 -8.2003 2.00000 99 -8.1532 2.00000 100 -8.1344 2.00000 101 -8.0521 2.00000 102 -8.0335 2.00000 103 -7.9583 2.00000 104 -7.9243 2.00000 105 -7.9064 2.00000 106 -7.8512 2.00000 107 -7.8452 2.00000 108 -7.7599 2.00000 109 -7.7149 2.00000 110 -7.6808 2.00000 111 -7.6688 2.00000 112 -7.6428 2.00000 113 -7.5930 2.00000 114 -7.5358 2.00000 115 -7.4092 2.00000 116 -7.2401 2.00000 117 -7.1011 2.00000 118 -7.0101 2.00000 119 -6.9409 2.00000 120 -6.8422 2.00000 121 -6.8202 2.00000 122 -6.7862 2.00000 123 -6.6377 2.00000 124 -6.5142 2.00000 125 -6.5107 2.00000 126 -6.4472 2.00000 127 -6.4370 2.00000 128 -6.3784 2.00000 129 -6.2814 2.00000 130 -6.2690 2.00000 131 -6.1704 2.00000 132 -6.1552 2.00000 133 -5.5711 2.00000 134 -5.4835 2.00000 135 -5.3386 2.00000 136 -5.2678 2.00000 137 -5.1353 2.00000 138 -5.1339 2.00000 139 -4.9711 2.00000 140 -4.8816 2.00000 141 -4.6700 2.00000 142 -4.6626 2.00000 143 -4.5502 2.00000 144 -4.5323 2.00000 145 -4.4866 2.00000 146 -4.3886 2.00000 147 -4.1810 2.00000 148 -4.1684 2.00000 149 -4.1171 2.00000 150 -4.0760 2.00000 151 -4.0405 2.00000 152 -3.9836 2.00000 153 -3.6825 2.00000 154 -3.6359 2.00000 155 -2.6663 2.00000 156 -2.6621 2.00000 157 -2.5566 2.00000 158 -2.4576 2.00000 159 -2.3243 2.00000 160 -2.2865 2.00000 161 -0.6080 0.00000 162 -0.5680 0.00000 163 0.3636 0.00000 164 0.5174 0.00000 165 1.0971 0.00000 166 1.1427 0.00000 167 1.7200 0.00000 168 1.8745 0.00000 169 2.0460 0.00000 170 2.1084 0.00000 171 2.2191 0.00000 172 2.3600 0.00000 173 2.5068 0.00000 174 2.5324 0.00000 175 2.7518 0.00000 176 2.7698 0.00000 177 2.8920 0.00000 178 2.9370 0.00000 179 3.0280 0.00000 180 3.1093 0.00000 181 3.1368 0.00000 182 3.1534 0.00000 183 3.3580 0.00000 184 3.3714 0.00000 185 3.4323 0.00000 186 3.5496 0.00000 187 3.5819 0.00000 188 3.6534 0.00000 189 3.6798 0.00000 190 3.7620 0.00000 191 3.9634 0.00000 192 4.0175 0.00000 193 4.1549 0.00000 194 4.1846 0.00000 195 4.2845 0.00000 196 4.4012 0.00000 197 4.5241 0.00000 198 4.5463 0.00000 199 4.6762 0.00000 200 4.6830 0.00000 201 4.8053 0.00000 202 4.8255 0.00000 203 4.8384 0.00000 204 4.8626 0.00000 205 4.9394 0.00000 206 5.0501 0.00000 207 5.0812 0.00000 208 5.1321 0.00000 209 5.2119 0.00000 210 5.3411 0.00000 211 5.4203 0.00000 212 5.4485 0.00000 213 5.5060 0.00000 214 5.5325 0.00000 215 5.5668 0.00000 216 5.5831 0.00000 217 5.6590 0.00000 218 5.7284 0.00000 219 5.7744 0.00000 220 5.7817 0.00000 221 5.8190 0.00000 222 5.8858 0.00000 223 5.8921 0.00000 224 5.9397 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.984 -0.002 0.010 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.904 -0.000 -0.001 10.341 -0.001 -0.001 0.002 0.010 -0.000 6.904 0.001 -0.001 10.342 0.002 -0.002 -0.009 -0.001 0.001 6.904 -0.001 0.002 10.341 -0.001 -0.003 10.341 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.020 -0.001 10.342 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.565 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.885 -0.041 0.004 -0.036 0.030 -0.001 0.004 -0.005 0.002 0.013 -0.009 -0.023 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.006 0.001 -0.010 -0.001 -0.000 0.001 -0.002 -0.002 -0.004 -0.012 -0.036 0.001 0.006 0.097 -0.013 -0.001 -0.011 0.002 -0.005 -0.001 0.000 0.015 -0.006 0.030 -0.002 0.001 -0.013 0.112 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.016 0.008 0.003 0.011 0.006 0.013 -0.001 -0.002 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 0.000 0.006 0.000 -0.000 -0.001 0.003 0.004 0.013 -0.004 0.008 -0.023 0.001 -0.004 0.015 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288319 Edisp (eV): -5.42262 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81350.29078 81863.86338-88413.06095 -350.72759 284.20712 412.76465 Hartree 86100.09100 86488.23303-80570.09760 -216.15475 125.04766 252.69695 E(xc) -1471.27800 -1470.54172 -1473.71074 -0.59511 0.84042 1.21209 Local ************************164620.24963 550.68959 -367.76488 -635.19999 n-local -842.73709 -834.75066 -859.30399 -2.17058 -1.87407 0.66024 augment 207.47760 208.37854 219.88952 0.98927 -2.75564 -1.77359 Kinetic 6077.23069 6077.07296 6267.40246 16.56084 -37.37849 -29.90049 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85436 -6.79532 -5.99931 0.15183 -0.09354 -0.01290 ------------------------------------------------------------------------------------- Total 4.41710 2.24975 -1.89232 -1.25650 0.22857 0.44695 in kB 3.81285 1.94199 -1.63345 -1.08461 0.19730 0.38581 external pressure = 1.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.627E+01 -.148E+01 0.149E+03 -.525E+01 0.165E+01 -.150E+03 -.108E+01 -.176E+00 0.121E+01 -.522E-05 0.160E-04 0.926E-04 0.627E+01 -.148E+01 0.149E+03 -.525E+01 0.165E+01 -.150E+03 -.108E+01 -.176E+00 0.121E+01 -.522E-05 0.160E-04 0.926E-04 -.522E+01 0.109E+01 -.289E+03 0.504E+01 -.170E+01 0.288E+03 0.177E+00 0.575E+00 0.111E+01 0.121E-04 0.398E-07 -.275E-03 -.522E+01 0.109E+01 -.289E+03 0.504E+01 -.170E+01 0.288E+03 0.177E+00 0.575E+00 0.111E+01 0.121E-04 0.398E-07 -.275E-03 -.367E+01 -.126E+01 -.298E+03 0.305E+01 0.317E+01 0.292E+03 0.590E+00 -.187E+01 0.581E+01 -.510E-04 -.655E-04 -.100E-03 -.394E+01 0.884E+01 0.997E+03 0.279E+01 -.108E+02 -.100E+04 0.138E+01 0.165E+01 0.442E+01 0.590E-03 -.499E-03 0.155E-03 -.367E+01 -.126E+01 -.298E+03 0.305E+01 0.317E+01 0.292E+03 0.590E+00 -.187E+01 0.581E+01 -.510E-04 -.655E-04 -.100E-03 -.394E+01 0.884E+01 0.997E+03 0.279E+01 -.108E+02 -.100E+04 0.138E+01 0.165E+01 0.442E+01 0.590E-03 -.499E-03 0.155E-03 -.189E+03 0.118E+03 -.218E+03 0.225E+03 -.140E+03 0.210E+03 -.360E+02 0.222E+02 0.800E+01 0.344E-04 -.298E-04 -.314E-05 0.206E+03 -.123E+03 0.121E+04 -.240E+03 0.146E+03 -.124E+04 0.339E+02 -.235E+02 0.260E+02 0.570E-03 -.465E-03 -.289E-03 -.189E+03 0.118E+03 -.218E+03 0.225E+03 -.140E+03 0.210E+03 -.360E+02 0.222E+02 0.800E+01 0.344E-04 -.298E-04 -.314E-05 0.206E+03 -.123E+03 0.121E+04 -.240E+03 0.146E+03 -.124E+04 0.339E+02 -.235E+02 0.260E+02 0.570E-03 -.465E-03 -.289E-03 0.423E+01 -.829E+02 -.879E+03 -.447E+01 0.932E+02 0.910E+03 0.257E+00 -.103E+02 -.305E+02 0.261E-05 -.219E-05 -.405E-03 -.279E+02 0.241E+03 0.123E+04 0.335E+02 -.284E+03 -.126E+04 -.557E+01 0.429E+02 0.275E+02 0.116E-03 -.213E-03 -.325E-03 0.423E+01 -.829E+02 -.879E+03 -.447E+01 0.932E+02 0.910E+03 0.257E+00 -.103E+02 -.305E+02 0.261E-05 -.219E-05 -.405E-03 -.279E+02 0.241E+03 0.123E+04 0.335E+02 -.284E+03 -.126E+04 -.557E+01 0.429E+02 0.275E+02 0.116E-03 -.213E-03 -.325E-03 -.162E+02 -.210E+03 0.115E+02 0.194E+02 0.251E+03 -.408E+02 -.313E+01 -.418E+02 0.294E+02 -.266E-04 -.128E-04 0.114E-03 0.760E+02 0.877E+02 0.454E+03 -.847E+02 -.998E+02 -.423E+03 0.872E+01 0.120E+02 -.314E+02 0.117E-03 -.987E-04 0.327E-03 -.162E+02 -.210E+03 0.115E+02 0.194E+02 0.251E+03 -.408E+02 -.313E+01 -.418E+02 0.294E+02 -.266E-04 -.128E-04 0.114E-03 0.760E+02 0.877E+02 0.454E+03 -.847E+02 -.998E+02 -.423E+03 0.872E+01 0.120E+02 -.314E+02 0.117E-03 -.987E-04 0.327E-03 0.173E+03 0.135E+03 -.194E+03 -.207E+03 -.160E+03 0.182E+03 0.345E+02 0.252E+02 0.123E+02 -.132E-03 -.282E-04 -.684E-04 -.232E+03 -.112E+03 0.104E+04 0.266E+03 0.134E+03 -.105E+04 -.339E+02 -.213E+02 0.764E+01 0.233E-03 -.878E-04 -.238E-03 0.173E+03 0.135E+03 -.194E+03 -.207E+03 -.160E+03 0.182E+03 0.345E+02 0.252E+02 0.123E+02 -.132E-03 -.282E-04 -.684E-04 -.232E+03 -.112E+03 0.104E+04 0.266E+03 0.134E+03 -.105E+04 -.339E+02 -.213E+02 0.764E+01 0.233E-03 -.878E-04 -.238E-03 -.238E+01 -.176E+02 0.189E+03 -.130E+02 0.924E+01 -.223E+03 0.154E+02 0.837E+01 0.341E+02 0.273E-04 -.275E-04 0.298E-03 0.274E+02 0.106E+02 0.633E+03 -.234E+02 -.160E+02 -.601E+03 -.409E+01 0.555E+01 -.313E+02 -.138E-03 0.180E-03 0.132E-03 -.238E+01 -.176E+02 0.189E+03 -.130E+02 0.924E+01 -.223E+03 0.154E+02 0.837E+01 0.341E+02 0.273E-04 -.275E-04 0.298E-03 0.274E+02 0.106E+02 0.633E+03 -.234E+02 -.160E+02 -.601E+03 -.409E+01 0.555E+01 -.313E+02 -.138E-03 0.180E-03 0.132E-03 -.296E+02 0.544E+02 0.113E+03 0.595E+02 -.753E+02 -.926E+02 -.299E+02 0.210E+02 -.208E+02 -.265E-04 -.550E-04 0.159E-03 0.498E+02 -.516E+02 0.778E+03 -.761E+02 0.611E+02 -.771E+03 0.261E+02 -.952E+01 -.718E+01 0.106E-03 -.875E-05 0.636E-04 -.296E+02 0.544E+02 0.113E+03 0.595E+02 -.753E+02 -.926E+02 -.299E+02 0.210E+02 -.208E+02 -.265E-04 -.550E-04 0.159E-03 0.498E+02 -.516E+02 0.778E+03 -.761E+02 0.611E+02 -.771E+03 0.261E+02 -.952E+01 -.718E+01 0.106E-03 -.875E-05 0.636E-04 0.517E+02 -.303E+02 0.176E+03 -.739E+02 0.416E+02 -.147E+03 0.222E+02 -.112E+02 -.283E+02 0.540E-04 0.235E-05 0.403E-03 -.483E+02 -.151E+02 0.500E+03 0.346E+02 0.291E+01 -.472E+03 0.138E+02 0.122E+02 -.279E+02 -.477E-04 -.620E-06 0.245E-03 0.517E+02 -.303E+02 0.176E+03 -.739E+02 0.416E+02 -.147E+03 0.222E+02 -.112E+02 -.283E+02 0.540E-04 0.235E-05 0.403E-03 -.483E+02 -.151E+02 0.500E+03 0.346E+02 0.291E+01 -.472E+03 0.138E+02 0.122E+02 -.279E+02 -.477E-04 -.620E-06 0.245E-03 -.544E+01 -.233E+00 -.805E+03 -.114E+02 0.339E+01 0.834E+03 0.168E+02 -.317E+01 -.283E+02 -.924E-04 -.850E-05 -.490E-03 0.471E+02 -.948E+01 -.110E+04 -.656E+02 0.250E+02 0.113E+04 0.186E+02 -.155E+02 -.307E+02 -.961E-04 0.488E-04 -.105E-02 -.544E+01 -.233E+00 -.805E+03 -.114E+02 0.339E+01 0.834E+03 0.168E+02 -.317E+01 -.283E+02 -.924E-04 -.850E-05 -.490E-03 0.471E+02 -.948E+01 -.110E+04 -.656E+02 0.250E+02 0.113E+04 0.186E+02 -.155E+02 -.307E+02 -.961E-04 0.488E-04 -.105E-02 -.703E+00 -.223E+01 -.747E+03 0.177E+02 0.597E+01 0.774E+03 -.170E+02 -.372E+01 -.269E+02 0.349E-04 -.491E-04 -.488E-03 -.351E+02 0.136E+02 -.110E+04 0.562E+02 0.571E+01 0.113E+04 -.213E+02 -.193E+02 -.258E+02 0.772E-04 0.128E-04 -.112E-02 -.703E+00 -.223E+01 -.747E+03 0.177E+02 0.597E+01 0.774E+03 -.170E+02 -.372E+01 -.269E+02 0.349E-04 -.491E-04 -.488E-03 -.351E+02 0.136E+02 -.110E+04 0.562E+02 0.571E+01 0.113E+04 -.213E+02 -.193E+02 -.258E+02 0.772E-04 0.128E-04 -.112E-02 -.575E+02 -.227E+01 -.114E+04 0.967E+02 -.106E+02 0.113E+04 -.391E+02 0.127E+02 0.110E+02 0.188E-04 -.132E-03 -.162E-02 0.738E+01 -.872E+01 -.413E+03 -.634E+01 0.227E+02 0.439E+03 -.106E+01 -.140E+02 -.261E+02 0.298E-04 0.807E-05 -.122E-03 -.575E+02 -.227E+01 -.114E+04 0.967E+02 -.106E+02 0.113E+04 -.391E+02 0.127E+02 0.110E+02 0.188E-04 -.132E-03 -.162E-02 0.738E+01 -.872E+01 -.413E+03 -.634E+01 0.227E+02 0.439E+03 -.106E+01 -.140E+02 -.261E+02 0.298E-04 0.807E-05 -.122E-03 0.741E+01 -.576E+02 -.221E+02 -.909E+01 0.643E+02 0.268E+02 0.167E+01 -.673E+01 -.469E+01 0.324E-05 -.792E-05 0.356E-04 -.179E+01 0.154E+02 0.172E+03 0.396E+01 -.189E+02 -.177E+03 -.220E+01 0.341E+01 0.410E+01 -.299E-04 0.572E-04 0.736E-04 0.741E+01 -.576E+02 -.221E+02 -.909E+01 0.643E+02 0.268E+02 0.167E+01 -.673E+01 -.469E+01 0.324E-05 -.792E-05 0.356E-04 -.179E+01 0.154E+02 0.172E+03 0.396E+01 -.189E+02 -.177E+03 -.220E+01 0.341E+01 0.410E+01 -.299E-04 0.572E-04 0.736E-04 -.482E+02 0.262E+02 -.643E+01 0.543E+02 -.305E+02 0.989E+01 -.611E+01 0.427E+01 -.342E+01 -.115E-04 0.423E-05 0.367E-04 0.344E+02 -.191E+02 0.169E+03 -.390E+02 0.234E+02 -.173E+03 0.456E+01 -.414E+01 0.436E+01 -.564E-04 0.632E-04 -.452E-04 -.482E+02 0.262E+02 -.643E+01 0.543E+02 -.305E+02 0.989E+01 -.611E+01 0.427E+01 -.342E+01 -.115E-04 0.423E-05 0.367E-04 0.344E+02 -.191E+02 0.169E+03 -.390E+02 0.234E+02 -.173E+03 0.456E+01 -.414E+01 0.436E+01 -.564E-04 0.632E-04 -.452E-04 0.559E+02 0.354E+02 0.844E+02 -.616E+02 -.385E+02 -.895E+02 0.570E+01 0.310E+01 0.510E+01 0.216E-05 0.200E-04 0.471E-04 -.367E+02 -.233E+02 0.113E+03 0.432E+02 0.274E+02 -.112E+03 -.637E+01 -.396E+01 -.847E+00 0.651E-04 0.139E-04 0.230E-04 0.559E+02 0.354E+02 0.844E+02 -.616E+02 -.385E+02 -.895E+02 0.570E+01 0.310E+01 0.510E+01 0.216E-05 0.200E-04 0.471E-04 -.367E+02 -.233E+02 0.113E+03 0.432E+02 0.274E+02 -.112E+03 -.637E+01 -.396E+01 -.847E+00 0.651E-04 0.139E-04 0.230E-04 0.192E+02 -.615E+02 0.703E+01 -.213E+02 0.692E+02 -.594E+01 0.212E+01 -.774E+01 -.110E+01 -.477E-05 0.340E-05 0.275E-04 -.130E+02 0.276E+02 0.191E+03 0.140E+02 -.335E+02 -.196E+03 -.104E+01 0.595E+01 0.437E+01 0.364E-04 -.419E-04 -.435E-04 0.192E+02 -.615E+02 0.703E+01 -.213E+02 0.692E+02 -.594E+01 0.212E+01 -.774E+01 -.110E+01 -.477E-05 0.340E-05 0.275E-04 -.130E+02 0.276E+02 0.191E+03 0.140E+02 -.335E+02 -.196E+03 -.104E+01 0.595E+01 0.437E+01 0.364E-04 -.419E-04 -.435E-04 -.719E+02 -.121E+02 0.662E+02 0.796E+02 0.126E+02 -.685E+02 -.766E+01 -.529E+00 0.232E+01 -.449E-04 -.159E-04 0.697E-04 0.180E+01 -.498E+01 0.159E+03 -.526E+01 0.561E+01 -.164E+03 0.340E+01 -.611E+00 0.479E+01 -.563E-05 -.409E-05 0.829E-05 -.719E+02 -.121E+02 0.662E+02 0.796E+02 0.126E+02 -.685E+02 -.766E+01 -.529E+00 0.232E+01 -.449E-04 -.159E-04 0.697E-04 0.180E+01 -.498E+01 0.159E+03 -.526E+01 0.561E+01 -.164E+03 0.340E+01 -.611E+00 0.479E+01 -.563E-05 -.409E-05 0.829E-05 0.264E+02 0.246E+02 0.778E+02 -.285E+02 -.284E+02 -.814E+02 0.206E+01 0.375E+01 0.355E+01 0.147E-04 -.272E-04 0.396E-04 -.599E+02 -.318E+02 0.114E+03 0.667E+02 0.354E+02 -.116E+03 -.691E+01 -.354E+01 0.179E+01 -.619E-04 -.210E-04 0.457E-04 0.264E+02 0.246E+02 0.778E+02 -.285E+02 -.284E+02 -.814E+02 0.206E+01 0.375E+01 0.355E+01 0.147E-04 -.272E-04 0.396E-04 -.599E+02 -.318E+02 0.114E+03 0.667E+02 0.354E+02 -.116E+03 -.691E+01 -.354E+01 0.179E+01 -.619E-04 -.210E-04 0.457E-04 0.104E+01 -.180E+02 -.513E+02 -.209E+01 0.221E+02 0.460E+02 0.107E+01 -.409E+01 0.534E+01 -.182E-05 -.109E-04 -.350E-04 0.223E+02 0.591E+02 -.138E+03 -.230E+02 -.660E+02 0.135E+03 0.718E+00 0.691E+01 0.314E+01 0.154E-06 0.190E-04 -.149E-03 0.104E+01 -.180E+02 -.513E+02 -.209E+01 0.221E+02 0.460E+02 0.107E+01 -.409E+01 0.534E+01 -.182E-05 -.109E-04 -.350E-04 0.223E+02 0.591E+02 -.138E+03 -.230E+02 -.660E+02 0.135E+03 0.718E+00 0.691E+01 0.314E+01 0.154E-06 0.190E-04 -.149E-03 -.488E+02 0.169E+02 -.107E+03 0.550E+02 -.212E+02 0.105E+03 -.610E+01 0.422E+01 0.169E+01 -.252E-04 0.822E-05 -.781E-04 -.449E+02 -.203E+02 -.148E+03 0.508E+02 0.226E+02 0.145E+03 -.600E+01 -.235E+01 0.313E+01 -.121E-04 -.111E-05 -.153E-03 -.488E+02 0.169E+02 -.107E+03 0.550E+02 -.212E+02 0.105E+03 -.610E+01 0.422E+01 0.169E+01 -.252E-04 0.822E-05 -.781E-04 -.449E+02 -.203E+02 -.148E+03 0.508E+02 0.226E+02 0.145E+03 -.600E+01 -.235E+01 0.313E+01 -.121E-04 -.111E-05 -.153E-03 0.477E+02 0.161E+02 -.103E+03 -.539E+02 -.203E+02 0.102E+03 0.613E+01 0.422E+01 0.135E+01 -.250E-04 -.234E-04 -.841E-04 0.505E+02 -.167E+02 -.148E+03 -.566E+02 0.187E+02 0.145E+03 0.629E+01 -.212E+01 0.335E+01 0.198E-04 -.140E-04 -.159E-03 0.477E+02 0.161E+02 -.103E+03 -.539E+02 -.203E+02 0.102E+03 0.613E+01 0.422E+01 0.135E+01 -.250E-04 -.234E-04 -.841E-04 0.505E+02 -.167E+02 -.148E+03 -.566E+02 0.187E+02 0.145E+03 0.629E+01 -.212E+01 0.335E+01 0.198E-04 -.140E-04 -.159E-03 -.346E+01 -.138E+02 -.381E+02 0.468E+01 0.176E+02 0.326E+02 -.123E+01 -.376E+01 0.555E+01 0.116E-04 0.344E-04 -.834E-04 -.133E+02 0.691E+02 -.163E+03 0.136E+02 -.766E+02 0.162E+03 -.196E+00 0.760E+01 0.166E+01 -.112E-04 0.949E-05 -.192E-03 -.346E+01 -.138E+02 -.381E+02 0.468E+01 0.176E+02 0.326E+02 -.123E+01 -.376E+01 0.555E+01 0.116E-04 0.344E-04 -.834E-04 -.133E+02 0.691E+02 -.163E+03 0.136E+02 -.766E+02 0.162E+03 -.196E+00 0.760E+01 0.166E+01 -.112E-04 0.949E-05 -.192E-03 0.269E+02 -.732E+02 -.182E+03 -.301E+02 0.810E+02 0.181E+03 0.314E+01 -.770E+01 0.128E+01 0.149E-04 -.397E-04 -.299E-03 0.397E+02 0.103E+02 -.105E+01 -.463E+02 -.117E+02 -.333E+01 0.658E+01 0.147E+01 0.439E+01 0.574E-06 -.503E-05 -.235E-05 0.269E+02 -.732E+02 -.182E+03 -.301E+02 0.810E+02 0.181E+03 0.314E+01 -.770E+01 0.128E+01 0.149E-04 -.397E-04 -.299E-03 0.397E+02 0.103E+02 -.105E+01 -.463E+02 -.117E+02 -.333E+01 0.658E+01 0.147E+01 0.439E+01 0.574E-06 -.503E-05 -.235E-05 0.513E+02 0.373E+02 -.240E+03 -.564E+02 -.414E+02 0.245E+03 0.515E+01 0.420E+01 -.510E+01 0.326E-04 0.267E-04 -.413E-03 -.325E+02 0.192E+02 -.104E+02 0.387E+02 -.217E+02 0.652E+01 -.629E+01 0.254E+01 0.382E+01 0.171E-04 -.412E-05 -.133E-04 0.513E+02 0.373E+02 -.240E+03 -.564E+02 -.414E+02 0.245E+03 0.515E+01 0.420E+01 -.510E+01 0.326E-04 0.267E-04 -.413E-03 -.325E+02 0.192E+02 -.104E+02 0.387E+02 -.217E+02 0.652E+01 -.629E+01 0.254E+01 0.382E+01 0.171E-04 -.412E-05 -.133E-04 ----------------------------------------------------------------------------------------------- 0.218E+01 0.130E+02 0.194E+03 -.711E-12 -.632E-12 -.301E-11 -.218E+01 -.130E+02 -.194E+03 0.267E-02 -.294E-02 -.119E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03805 -0.19081 15.18568 -0.036446 0.004844 -0.007623 3.56719 4.75948 15.18568 -0.036446 0.004844 -0.007623 6.77873 9.18527 21.23007 -0.014932 -0.033695 0.001405 3.17350 4.23498 21.23007 -0.014932 -0.033695 0.001405 3.16727 8.15822 18.99348 -0.024912 0.035358 -0.162607 4.07823 1.42907 12.81704 0.231110 -0.279831 0.037706 6.77251 3.20793 18.99348 -0.024912 0.035358 -0.162607 0.47299 6.37937 12.81704 0.231110 -0.279831 0.037706 0.80110 2.39103 18.85431 -0.047767 0.045817 0.032035 6.60826 7.20910 12.26031 -0.157820 0.036796 -0.143990 4.40634 7.34133 18.85431 -0.047767 0.045817 0.032035 3.00303 2.25880 12.26031 -0.157820 0.036796 -0.143990 3.14337 8.66189 20.48161 0.017487 -0.004273 0.069683 4.27976 0.15154 12.14528 0.032884 -0.056284 0.084575 6.74861 3.71160 20.48161 0.017487 -0.004273 0.069683 0.67453 5.10183 12.14528 0.032884 -0.056284 0.084575 3.17175 9.34388 18.16580 0.022381 -0.050074 0.067806 3.69994 1.09370 14.28971 -0.001570 -0.032608 0.084849 6.77699 4.39358 18.16580 0.022381 -0.050074 0.067806 0.09470 6.04399 14.28971 -0.001570 -0.032608 0.084849 1.98327 7.28770 18.79839 0.074570 0.046490 0.029285 5.34911 2.23702 12.86850 0.044044 0.022736 0.028341 5.58850 2.33740 18.79839 0.074570 0.046490 0.029285 1.74388 7.18731 12.86850 0.044044 0.022736 0.028341 1.27418 0.63389 16.62378 -0.038916 -0.028797 -0.027202 5.68297 8.66166 14.11208 -0.028462 0.115057 0.038584 4.87941 5.58418 16.62378 -0.038916 -0.028797 -0.027202 2.07773 3.71136 14.11208 -0.028462 0.115057 0.038584 1.91169 4.95591 16.56042 0.026502 0.127015 0.002086 5.03562 4.65175 13.87151 -0.098364 -0.049783 -0.027995 5.51692 0.00561 16.56042 0.026502 0.127015 0.002086 1.43038 9.60204 13.87151 -0.098364 -0.049783 -0.027995 0.71117 7.79956 15.98329 0.011656 0.116819 0.094696 6.91243 1.88249 14.81239 0.125225 0.012605 0.073585 4.31641 2.84927 15.98329 0.011656 0.116819 0.094696 3.30719 6.83278 14.81239 0.125225 0.012605 0.073585 1.14289 0.61248 20.73897 -0.062171 -0.021409 0.030643 1.06473 7.82701 21.91634 0.081350 0.016051 -0.037539 4.74813 5.56277 20.73897 -0.062171 -0.021409 0.030643 4.66996 2.87672 21.91634 0.081350 0.016051 -0.037539 1.57163 5.48761 20.58643 0.066113 0.009139 -0.002442 1.66004 3.00861 22.03983 -0.171849 -0.065457 -0.131401 5.17686 0.53731 20.58643 0.066113 0.009139 -0.002442 5.26527 7.95890 22.03983 -0.171849 -0.065457 -0.131401 2.93344 5.32194 23.08726 0.096044 -0.174599 -0.045180 3.22757 3.39927 19.39702 -0.019410 -0.012865 -0.022632 6.53868 0.37164 23.08726 0.096044 -0.174599 -0.045180 6.83280 8.34956 19.39702 -0.019410 -0.012865 -0.022632 1.09487 1.40755 17.18510 -0.043680 0.003121 -0.025818 6.08764 8.05025 13.37598 -0.025115 -0.027618 0.009227 4.70011 6.35785 17.18510 -0.043680 0.003121 -0.025818 2.48240 3.09995 13.37598 -0.025115 -0.027618 0.009227 1.99991 0.13830 17.05251 -0.024271 -0.004298 0.026417 5.08668 9.21551 13.53565 -0.009051 0.088210 -0.143065 5.60515 5.08860 17.05251 -0.024271 -0.004298 0.026417 1.48144 4.26522 13.53565 -0.009051 0.088210 -0.143065 1.22378 4.60410 15.95689 -0.047633 0.033027 -0.033979 5.88163 5.16012 13.97624 0.105980 0.070574 0.041003 4.82902 9.55440 15.95689 -0.047633 0.033027 -0.033979 2.27640 0.20982 13.97624 0.105980 0.070574 0.041003 1.64270 5.89438 16.68185 0.026366 -0.111566 -0.035333 5.19038 3.85012 13.29794 0.018453 -0.002421 -0.020095 5.24794 0.94408 16.68185 0.026366 -0.111566 -0.035333 1.58514 8.80041 13.29794 0.018453 -0.002421 -0.020095 1.65019 7.86095 15.69448 -0.016142 0.009396 0.001873 6.31795 1.99741 13.97297 -0.066600 0.014254 -0.078882 5.25543 2.91065 15.69448 -0.016142 0.009396 0.001873 2.71271 6.94770 13.97297 -0.066600 0.014254 -0.078882 0.35906 7.09469 15.29567 -0.041176 -0.045561 -0.067099 0.55498 2.32083 14.58060 -0.066140 -0.006780 0.008863 3.96429 2.14440 15.29567 -0.041176 -0.045561 -0.067099 4.16022 7.27112 14.58060 -0.066140 -0.006780 0.008863 0.98964 1.21977 19.93945 0.011630 -0.002009 0.030240 0.97862 6.92961 21.49545 -0.025499 0.018017 0.010242 4.59488 6.17006 19.93945 0.011630 -0.002009 0.030240 4.58385 1.97931 21.49545 -0.025499 0.018017 0.010242 1.93657 0.06069 20.50707 0.021485 -0.013314 0.042369 1.90337 8.14677 21.46146 -0.099132 -0.026839 0.061687 5.54180 5.01099 20.50707 0.021485 -0.013314 0.042369 5.50861 3.19647 21.46146 -0.099132 -0.026839 0.061687 0.76968 4.93176 20.39818 -0.025012 0.008147 0.002422 0.81614 3.28342 21.57841 0.124092 -0.075243 0.030915 4.37492 -0.01854 20.39818 -0.025012 0.008147 0.002422 4.42138 8.23371 21.57841 0.124092 -0.075243 0.030915 1.74619 6.05073 19.76025 0.001787 0.018330 0.028387 1.67917 2.04283 21.81541 0.045935 0.070414 -0.007052 5.35142 1.10043 19.76025 0.001787 0.018330 0.028387 5.28440 6.99313 21.81541 0.045935 0.070414 -0.007052 2.54899 6.20552 22.94687 -0.100521 0.153130 0.058076 2.42751 3.21300 18.85432 0.026691 0.024873 0.041495 6.15423 1.25522 22.94687 -0.100521 0.153130 0.058076 6.03275 8.16330 18.85432 0.026691 0.024873 0.041495 -1.29112 -0.09612 23.67793 0.089989 -0.004358 -0.035315 0.41991 8.02110 18.91031 -0.009181 0.029462 -0.013248 2.31412 4.85417 23.67793 0.089989 -0.004358 -0.035315 4.02515 3.07081 18.91031 -0.009181 0.029462 -0.013248 ----------------------------------------------------------------------------------- total drift: -0.001886 0.000571 0.000100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9344269981 eV energy without entropy= -504.9344269981 energy(sigma->0) = -504.93442700 d Force = 0.1048255E-01[ 0.482E-03, 0.205E-01] d Energy = 0.1071433E-01-0.232E-03 d Force =-0.1194310E+03[-0.119E+03,-0.120E+03] d Ewald =-0.1194314E+03 0.390E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8144213E-02 (-0.7589963E+00) number of electron 319.9999996 magnetization augmentation part 24.2862188 magnetization free energy = -0.499503659688E+03 energy without entropy= -0.499503659688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1636998E-01 (-0.1788493E-01) number of electron 319.9999996 magnetization augmentation part 24.2858835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 0.8789 free energy = -0.499520029673E+03 energy without entropy= -0.499520029673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.7501668E-03 (-0.4128527E-03) number of electron 319.9999996 magnetization augmentation part 24.2869534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 1.0903 1.3170 free energy = -0.499519279506E+03 energy without entropy= -0.499519279506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1814689E-03 (-0.2186854E-03) number of electron 319.9999996 magnetization augmentation part 24.2871771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 1.9746 1.0144 1.0144 free energy = -0.499519098037E+03 energy without entropy= -0.499519098037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5188209E-05 (-0.4637592E-04) number of electron 319.9999996 magnetization augmentation part 24.2868532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.4299 1.0211 1.0211 0.8602 free energy = -0.499519103225E+03 energy without entropy= -0.499519103225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1514643E-04 (-0.5572040E-05) number of electron 319.9999996 magnetization augmentation part 24.2869120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.4523 1.4800 1.0455 0.9844 0.9844 free energy = -0.499519118372E+03 energy without entropy= -0.499519118372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 463( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6903785E-05 (-0.9138819E-06) number of electron 319.9999996 magnetization augmentation part 24.2869120 magnetization free energy = -0.499519125275E+03 energy without entropy= -0.499519125275E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7135 2 -41.7135 3 -44.7962 4 -44.7962 5-100.1665 6 -96.3836 7-100.1665 8 -96.3836 9 -79.9309 10 -75.9752 11 -79.9309 12 -75.9752 13 -80.2861 14 -75.7906 15 -80.2861 16 -75.7906 17 -79.4816 18 -76.3775 19 -79.4816 20 -76.3775 21 -79.8635 22 -76.2535 23 -79.8635 24 -76.2535 25 -78.5031 26 -77.0671 27 -78.5031 28 -77.0671 29 -78.5843 30 -76.8363 31 -78.5843 32 -76.8363 33 -77.5624 34 -77.4175 35 -77.5624 36 -77.4175 37 -80.8341 38 -80.7448 39 -80.8341 40 -80.7448 41 -80.7679 42 -80.7882 43 -80.7679 44 -80.7882 45 -81.4514 46 -80.0009 47 -81.4514 48 -80.0009 49 -42.4932 50 -39.6102 51 -42.4932 52 -39.6102 53 -42.2483 54 -40.3113 55 -42.2483 56 -40.3113 57 -42.1935 58 -40.1885 59 -42.1935 60 -40.1885 61 -42.2378 62 -40.0405 63 -42.2378 64 -40.0405 65 -41.5039 66 -39.9161 67 -41.5039 68 -39.9161 69 -40.0152 70 -41.1021 71 -40.0152 72 -41.1021 73 -43.6691 74 -44.2346 75 -43.6691 76 -44.2346 77 -44.2689 78 -44.0508 79 -44.2689 80 -44.0508 81 -44.2115 82 -44.1961 83 -44.2115 84 -44.1961 85 -43.5843 86 -44.2708 87 -43.5843 88 -44.2708 89 -45.2124 90 -43.4359 91 -45.2124 92 -43.4359 93 -45.2476 94 -43.2833 95 -45.2476 96 -43.2833 E-fermi : -1.9735 XC(G=0): -4.1934 alpha+bet : -3.1374 Fermi energy: -1.9735039103 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6210 2.00000 2 -28.6023 2.00000 3 -26.1828 2.00000 4 -26.1610 2.00000 5 -25.7622 2.00000 6 -25.6771 2.00000 7 -25.5833 2.00000 8 -25.5347 2.00000 9 -25.5116 2.00000 10 -25.3005 2.00000 11 -25.1664 2.00000 12 -25.1336 2.00000 13 -24.8796 2.00000 14 -24.8561 2.00000 15 -24.7088 2.00000 16 -24.7000 2.00000 17 -24.4722 2.00000 18 -24.4528 2.00000 19 -24.4293 2.00000 20 -24.4040 2.00000 21 -24.2370 2.00000 22 -24.1436 2.00000 23 -23.3372 2.00000 24 -23.3132 2.00000 25 -23.2265 2.00000 26 -23.2257 2.00000 27 -22.2475 2.00000 28 -22.2438 2.00000 29 -21.9732 2.00000 30 -21.9727 2.00000 31 -21.7437 2.00000 32 -21.6077 2.00000 33 -21.5539 2.00000 34 -21.4311 2.00000 35 -20.8000 2.00000 36 -20.6360 2.00000 37 -20.6300 2.00000 38 -20.5949 2.00000 39 -20.4417 2.00000 40 -20.4039 2.00000 41 -14.9324 2.00000 42 -14.5645 2.00000 43 -14.0209 2.00000 44 -13.9277 2.00000 45 -13.8669 2.00000 46 -13.8055 2.00000 47 -13.5547 2.00000 48 -13.2679 2.00000 49 -12.9839 2.00000 50 -12.9128 2.00000 51 -12.8847 2.00000 52 -12.8681 2.00000 53 -12.6808 2.00000 54 -12.6591 2.00000 55 -12.0771 2.00000 56 -11.9389 2.00000 57 -11.9086 2.00000 58 -11.7192 2.00000 59 -11.6808 2.00000 60 -11.3121 2.00000 61 -11.1938 2.00000 62 -11.1708 2.00000 63 -11.1675 2.00000 64 -10.9933 2.00000 65 -10.9408 2.00000 66 -10.9130 2.00000 67 -10.8019 2.00000 68 -10.6888 2.00000 69 -10.5802 2.00000 70 -10.5768 2.00000 71 -10.4145 2.00000 72 -10.4043 2.00000 73 -10.3269 2.00000 74 -10.2132 2.00000 75 -10.2016 2.00000 76 -10.1050 2.00000 77 -10.0524 2.00000 78 -9.8673 2.00000 79 -9.8601 2.00000 80 -9.8441 2.00000 81 -9.7377 2.00000 82 -9.7291 2.00000 83 -9.5175 2.00000 84 -9.3928 2.00000 85 -9.2066 2.00000 86 -8.9193 2.00000 87 -8.9094 2.00000 88 -8.7004 2.00000 89 -8.6064 2.00000 90 -8.5472 2.00000 91 -8.5124 2.00000 92 -8.4361 2.00000 93 -8.4072 2.00000 94 -8.3956 2.00000 95 -8.3016 2.00000 96 -8.2587 2.00000 97 -8.2263 2.00000 98 -8.1785 2.00000 99 -8.0735 2.00000 100 -8.0523 2.00000 101 -8.0492 2.00000 102 -7.9944 2.00000 103 -7.9861 2.00000 104 -7.9499 2.00000 105 -7.9063 2.00000 106 -7.9033 2.00000 107 -7.8381 2.00000 108 -7.8200 2.00000 109 -7.7748 2.00000 110 -7.6619 2.00000 111 -7.6265 2.00000 112 -7.6140 2.00000 113 -7.5724 2.00000 114 -7.4894 2.00000 115 -7.3373 2.00000 116 -7.2783 2.00000 117 -7.0808 2.00000 118 -6.9478 2.00000 119 -6.9439 2.00000 120 -6.8452 2.00000 121 -6.8128 2.00000 122 -6.7665 2.00000 123 -6.7059 2.00000 124 -6.6740 2.00000 125 -6.4745 2.00000 126 -6.4732 2.00000 127 -6.3503 2.00000 128 -6.3146 2.00000 129 -6.2781 2.00000 130 -6.2658 2.00000 131 -6.1232 2.00000 132 -6.0698 2.00000 133 -5.5280 2.00000 134 -5.4589 2.00000 135 -5.3518 2.00000 136 -5.2698 2.00000 137 -5.2189 2.00000 138 -5.1190 2.00000 139 -5.0257 2.00000 140 -4.8051 2.00000 141 -4.7067 2.00000 142 -4.6780 2.00000 143 -4.5266 2.00000 144 -4.4714 2.00000 145 -4.4482 2.00000 146 -4.4005 2.00000 147 -4.1726 2.00000 148 -4.1621 2.00000 149 -4.1461 2.00000 150 -4.1165 2.00000 151 -4.0249 2.00000 152 -4.0022 2.00000 153 -3.7231 2.00000 154 -3.6337 2.00000 155 -2.7043 2.00000 156 -2.6647 2.00000 157 -2.5730 2.00000 158 -2.4654 2.00000 159 -2.3149 2.00000 160 -2.3084 2.00000 161 -1.3665 0.00000 162 -0.0120 0.00000 163 0.1778 0.00000 164 0.5511 0.00000 165 1.1599 0.00000 166 1.4177 0.00000 167 1.8564 0.00000 168 1.8721 0.00000 169 1.9509 0.00000 170 2.0572 0.00000 171 2.1003 0.00000 172 2.3785 0.00000 173 2.4554 0.00000 174 2.4814 0.00000 175 2.6125 0.00000 176 2.7726 0.00000 177 2.8634 0.00000 178 2.8751 0.00000 179 2.9557 0.00000 180 3.0249 0.00000 181 3.1051 0.00000 182 3.2069 0.00000 183 3.2476 0.00000 184 3.3464 0.00000 185 3.3927 0.00000 186 3.5470 0.00000 187 3.6318 0.00000 188 3.7936 0.00000 189 3.8418 0.00000 190 3.8664 0.00000 191 3.9389 0.00000 192 4.0403 0.00000 193 4.1093 0.00000 194 4.1445 0.00000 195 4.2161 0.00000 196 4.2360 0.00000 197 4.3147 0.00000 198 4.4584 0.00000 199 4.5065 0.00000 200 4.5637 0.00000 201 4.8367 0.00000 202 4.9970 0.00000 203 5.0807 0.00000 204 5.1114 0.00000 205 5.1385 0.00000 206 5.1864 0.00000 207 5.2722 0.00000 208 5.2910 0.00000 209 5.3567 0.00000 210 5.3629 0.00000 211 5.3800 0.00000 212 5.4588 0.00000 213 5.5230 0.00000 214 5.5435 0.00000 215 5.6260 0.00000 216 5.6340 0.00000 217 5.6683 0.00000 218 5.7663 0.00000 219 5.7829 0.00000 220 5.7923 0.00000 221 5.8187 0.00000 222 5.9139 0.00000 223 6.0244 0.00000 224 6.0472 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6144 2.00000 2 -28.6050 2.00000 3 -26.1761 2.00000 4 -26.1651 2.00000 5 -25.7494 2.00000 6 -25.7105 2.00000 7 -25.5617 2.00000 8 -25.5276 2.00000 9 -25.4816 2.00000 10 -25.3654 2.00000 11 -25.1672 2.00000 12 -25.1500 2.00000 13 -24.8731 2.00000 14 -24.8613 2.00000 15 -24.7562 2.00000 16 -24.7439 2.00000 17 -24.5199 2.00000 18 -24.5030 2.00000 19 -24.3141 2.00000 20 -24.2898 2.00000 21 -24.2160 2.00000 22 -24.1474 2.00000 23 -23.3319 2.00000 24 -23.3199 2.00000 25 -23.2267 2.00000 26 -23.2262 2.00000 27 -22.2430 2.00000 28 -22.2416 2.00000 29 -22.0077 2.00000 30 -22.0045 2.00000 31 -21.6954 2.00000 32 -21.6266 2.00000 33 -21.5036 2.00000 34 -21.4453 2.00000 35 -20.7600 2.00000 36 -20.6746 2.00000 37 -20.6242 2.00000 38 -20.6026 2.00000 39 -20.4353 2.00000 40 -20.4169 2.00000 41 -14.9001 2.00000 42 -14.7319 2.00000 43 -14.0105 2.00000 44 -13.9539 2.00000 45 -13.8669 2.00000 46 -13.8341 2.00000 47 -13.4218 2.00000 48 -13.3178 2.00000 49 -13.1566 2.00000 50 -13.1537 2.00000 51 -12.8705 2.00000 52 -12.8450 2.00000 53 -12.6118 2.00000 54 -12.5544 2.00000 55 -12.0213 2.00000 56 -12.0134 2.00000 57 -11.6837 2.00000 58 -11.5871 2.00000 59 -11.5737 2.00000 60 -11.3585 2.00000 61 -11.2055 2.00000 62 -11.1786 2.00000 63 -11.1097 2.00000 64 -11.0073 2.00000 65 -10.9528 2.00000 66 -10.9306 2.00000 67 -10.8296 2.00000 68 -10.6937 2.00000 69 -10.5293 2.00000 70 -10.5247 2.00000 71 -10.3505 2.00000 72 -10.3328 2.00000 73 -10.2265 2.00000 74 -10.1919 2.00000 75 -10.1891 2.00000 76 -10.1585 2.00000 77 -10.1206 2.00000 78 -10.0350 2.00000 79 -9.8171 2.00000 80 -9.8074 2.00000 81 -9.7334 2.00000 82 -9.6916 2.00000 83 -9.4766 2.00000 84 -9.4257 2.00000 85 -9.1730 2.00000 86 -9.0138 2.00000 87 -8.8754 2.00000 88 -8.7534 2.00000 89 -8.6405 2.00000 90 -8.5767 2.00000 91 -8.4309 2.00000 92 -8.4026 2.00000 93 -8.3875 2.00000 94 -8.3656 2.00000 95 -8.2861 2.00000 96 -8.2783 2.00000 97 -8.2312 2.00000 98 -8.1668 2.00000 99 -8.1037 2.00000 100 -8.0997 2.00000 101 -8.0709 2.00000 102 -8.0507 2.00000 103 -8.0469 2.00000 104 -8.0113 2.00000 105 -7.9298 2.00000 106 -7.8626 2.00000 107 -7.8309 2.00000 108 -7.7511 2.00000 109 -7.7052 2.00000 110 -7.6698 2.00000 111 -7.6623 2.00000 112 -7.6522 2.00000 113 -7.5795 2.00000 114 -7.5628 2.00000 115 -7.4159 2.00000 116 -7.3389 2.00000 117 -7.0159 2.00000 118 -7.0034 2.00000 119 -6.8940 2.00000 120 -6.8303 2.00000 121 -6.8141 2.00000 122 -6.7847 2.00000 123 -6.6363 2.00000 124 -6.6056 2.00000 125 -6.4865 2.00000 126 -6.4704 2.00000 127 -6.4082 2.00000 128 -6.3432 2.00000 129 -6.2851 2.00000 130 -6.2635 2.00000 131 -6.1774 2.00000 132 -6.1567 2.00000 133 -5.5487 2.00000 134 -5.5063 2.00000 135 -5.3399 2.00000 136 -5.2804 2.00000 137 -5.1525 2.00000 138 -5.1099 2.00000 139 -4.9637 2.00000 140 -4.8697 2.00000 141 -4.7005 2.00000 142 -4.6858 2.00000 143 -4.5272 2.00000 144 -4.5137 2.00000 145 -4.4513 2.00000 146 -4.4294 2.00000 147 -4.2115 2.00000 148 -4.2016 2.00000 149 -4.1083 2.00000 150 -4.0539 2.00000 151 -4.0294 2.00000 152 -4.0169 2.00000 153 -3.6957 2.00000 154 -3.6491 2.00000 155 -2.6835 2.00000 156 -2.6655 2.00000 157 -2.5462 2.00000 158 -2.4920 2.00000 159 -2.3193 2.00000 160 -2.3150 2.00000 161 -0.9722 0.00000 162 -0.1596 0.00000 163 0.5089 0.00000 164 0.6135 0.00000 165 0.9112 0.00000 166 1.3689 0.00000 167 1.5952 0.00000 168 1.7141 0.00000 169 1.9146 0.00000 170 2.1261 0.00000 171 2.2023 0.00000 172 2.3701 0.00000 173 2.5028 0.00000 174 2.5873 0.00000 175 2.6000 0.00000 176 2.6828 0.00000 177 2.8452 0.00000 178 2.9518 0.00000 179 3.0415 0.00000 180 3.0706 0.00000 181 3.1191 0.00000 182 3.1675 0.00000 183 3.3186 0.00000 184 3.3832 0.00000 185 3.4212 0.00000 186 3.5410 0.00000 187 3.5877 0.00000 188 3.6188 0.00000 189 3.7540 0.00000 190 3.9136 0.00000 191 4.0499 0.00000 192 4.1337 0.00000 193 4.2353 0.00000 194 4.3040 0.00000 195 4.3198 0.00000 196 4.4430 0.00000 197 4.4734 0.00000 198 4.4904 0.00000 199 4.6252 0.00000 200 4.6390 0.00000 201 4.7240 0.00000 202 4.8379 0.00000 203 4.8831 0.00000 204 4.9862 0.00000 205 4.9976 0.00000 206 5.1501 0.00000 207 5.1635 0.00000 208 5.2374 0.00000 209 5.2554 0.00000 210 5.3166 0.00000 211 5.3542 0.00000 212 5.4060 0.00000 213 5.4817 0.00000 214 5.5685 0.00000 215 5.6371 0.00000 216 5.6541 0.00000 217 5.7692 0.00000 218 5.8006 0.00000 219 5.8190 0.00000 220 5.8715 0.00000 221 5.9069 0.00000 222 5.9088 0.00000 223 5.9678 0.00000 224 6.0188 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6117 2.00000 2 -28.6117 2.00000 3 -26.1712 2.00000 4 -26.1712 2.00000 5 -25.7182 2.00000 6 -25.7182 2.00000 7 -25.6116 2.00000 8 -25.6116 2.00000 9 -25.3209 2.00000 10 -25.3209 2.00000 11 -25.1903 2.00000 12 -25.1903 2.00000 13 -24.8680 2.00000 14 -24.8680 2.00000 15 -24.7027 2.00000 16 -24.7027 2.00000 17 -24.4617 2.00000 18 -24.4617 2.00000 19 -24.4160 2.00000 20 -24.4160 2.00000 21 -24.1875 2.00000 22 -24.1875 2.00000 23 -23.3251 2.00000 24 -23.3251 2.00000 25 -23.2268 2.00000 26 -23.2268 2.00000 27 -22.2455 2.00000 28 -22.2455 2.00000 29 -21.9734 2.00000 30 -21.9734 2.00000 31 -21.6786 2.00000 32 -21.6786 2.00000 33 -21.4974 2.00000 34 -21.4974 2.00000 35 -20.7161 2.00000 36 -20.7161 2.00000 37 -20.6038 2.00000 38 -20.6038 2.00000 39 -20.4251 2.00000 40 -20.4251 2.00000 41 -14.7951 2.00000 42 -14.7951 2.00000 43 -13.9329 2.00000 44 -13.9329 2.00000 45 -13.7092 2.00000 46 -13.7092 2.00000 47 -13.5503 2.00000 48 -13.5503 2.00000 49 -12.9594 2.00000 50 -12.9594 2.00000 51 -12.8466 2.00000 52 -12.8466 2.00000 53 -12.7211 2.00000 54 -12.7211 2.00000 55 -11.9688 2.00000 56 -11.9688 2.00000 57 -11.7591 2.00000 58 -11.7591 2.00000 59 -11.5530 2.00000 60 -11.5530 2.00000 61 -11.1914 2.00000 62 -11.1914 2.00000 63 -11.0680 2.00000 64 -11.0680 2.00000 65 -10.9157 2.00000 66 -10.9157 2.00000 67 -10.8099 2.00000 68 -10.8099 2.00000 69 -10.5437 2.00000 70 -10.5437 2.00000 71 -10.4121 2.00000 72 -10.4121 2.00000 73 -10.2327 2.00000 74 -10.2327 2.00000 75 -10.1789 2.00000 76 -10.1789 2.00000 77 -9.8938 2.00000 78 -9.8938 2.00000 79 -9.8568 2.00000 80 -9.8568 2.00000 81 -9.8129 2.00000 82 -9.8129 2.00000 83 -9.4157 2.00000 84 -9.4157 2.00000 85 -9.1132 2.00000 86 -9.1132 2.00000 87 -8.7413 2.00000 88 -8.7413 2.00000 89 -8.5776 2.00000 90 -8.5776 2.00000 91 -8.4881 2.00000 92 -8.4881 2.00000 93 -8.3440 2.00000 94 -8.3440 2.00000 95 -8.3184 2.00000 96 -8.3184 2.00000 97 -8.1820 2.00000 98 -8.1820 2.00000 99 -8.0705 2.00000 100 -8.0705 2.00000 101 -8.0489 2.00000 102 -8.0489 2.00000 103 -7.9160 2.00000 104 -7.9160 2.00000 105 -7.8799 2.00000 106 -7.8799 2.00000 107 -7.8144 2.00000 108 -7.8144 2.00000 109 -7.7840 2.00000 110 -7.7840 2.00000 111 -7.6310 2.00000 112 -7.6310 2.00000 113 -7.5527 2.00000 114 -7.5527 2.00000 115 -7.3431 2.00000 116 -7.3431 2.00000 117 -7.0414 2.00000 118 -7.0414 2.00000 119 -6.9249 2.00000 120 -6.9249 2.00000 121 -6.7922 2.00000 122 -6.7922 2.00000 123 -6.5918 2.00000 124 -6.5918 2.00000 125 -6.4434 2.00000 126 -6.4434 2.00000 127 -6.3580 2.00000 128 -6.3580 2.00000 129 -6.2861 2.00000 130 -6.2861 2.00000 131 -6.1047 2.00000 132 -6.1047 2.00000 133 -5.4779 2.00000 134 -5.4779 2.00000 135 -5.3132 2.00000 136 -5.3132 2.00000 137 -5.1727 2.00000 138 -5.1727 2.00000 139 -4.9124 2.00000 140 -4.9124 2.00000 141 -4.6527 2.00000 142 -4.6527 2.00000 143 -4.5275 2.00000 144 -4.5275 2.00000 145 -4.4303 2.00000 146 -4.4303 2.00000 147 -4.2032 2.00000 148 -4.2032 2.00000 149 -4.0835 2.00000 150 -4.0835 2.00000 151 -4.0401 2.00000 152 -4.0401 2.00000 153 -3.6780 2.00000 154 -3.6780 2.00000 155 -2.6780 2.00000 156 -2.6780 2.00000 157 -2.5200 2.00000 158 -2.5200 2.00000 159 -2.3175 2.00000 160 -2.3175 2.00000 161 -0.8961 0.00000 162 -0.8961 0.00000 163 0.5699 0.00000 164 0.5699 0.00000 165 1.4368 0.00000 166 1.4368 0.00000 167 1.6618 0.00000 168 1.6618 0.00000 169 2.0240 0.00000 170 2.0240 0.00000 171 2.2728 0.00000 172 2.2728 0.00000 173 2.5924 0.00000 174 2.5924 0.00000 175 2.6765 0.00000 176 2.6765 0.00000 177 2.8592 0.00000 178 2.8592 0.00000 179 2.9897 0.00000 180 2.9897 0.00000 181 3.0885 0.00000 182 3.0885 0.00000 183 3.3084 0.00000 184 3.3084 0.00000 185 3.4417 0.00000 186 3.4417 0.00000 187 3.5911 0.00000 188 3.5911 0.00000 189 3.8196 0.00000 190 3.8196 0.00000 191 3.9721 0.00000 192 3.9721 0.00000 193 4.3347 0.00000 194 4.3347 0.00000 195 4.3986 0.00000 196 4.3986 0.00000 197 4.4564 0.00000 198 4.4564 0.00000 199 4.6124 0.00000 200 4.6124 0.00000 201 4.8081 0.00000 202 4.8081 0.00000 203 4.8954 0.00000 204 4.8954 0.00000 205 4.9896 0.00000 206 4.9896 0.00000 207 5.2084 0.00000 208 5.2084 0.00000 209 5.3721 0.00000 210 5.3721 0.00000 211 5.4130 0.00000 212 5.4130 0.00000 213 5.4876 0.00000 214 5.4876 0.00000 215 5.6402 0.00000 216 5.6402 0.00000 217 5.7633 0.00000 218 5.7633 0.00000 219 5.9247 0.00000 220 5.9247 0.00000 221 6.0175 0.00000 222 6.0175 0.00000 223 6.0706 0.00000 224 6.0706 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6101 2.00000 2 -28.6092 2.00000 3 -26.1706 2.00000 4 -26.1689 2.00000 5 -25.7144 2.00000 6 -25.7074 2.00000 7 -25.6316 2.00000 8 -25.6230 2.00000 9 -25.3149 2.00000 10 -25.2974 2.00000 11 -25.2337 2.00000 12 -25.1858 2.00000 13 -24.8696 2.00000 14 -24.8647 2.00000 15 -24.7699 2.00000 16 -24.7519 2.00000 17 -24.5182 2.00000 18 -24.4969 2.00000 19 -24.3042 2.00000 20 -24.3008 2.00000 21 -24.1790 2.00000 22 -24.1764 2.00000 23 -23.3294 2.00000 24 -23.3214 2.00000 25 -23.2300 2.00000 26 -23.2242 2.00000 27 -22.2437 2.00000 28 -22.2415 2.00000 29 -22.0094 2.00000 30 -22.0070 2.00000 31 -21.7004 2.00000 32 -21.6016 2.00000 33 -21.5010 2.00000 34 -21.4590 2.00000 35 -20.7777 2.00000 36 -20.6774 2.00000 37 -20.6139 2.00000 38 -20.5969 2.00000 39 -20.4411 2.00000 40 -20.4106 2.00000 41 -14.8377 2.00000 42 -14.8297 2.00000 43 -13.9484 2.00000 44 -13.9377 2.00000 45 -13.7993 2.00000 46 -13.7910 2.00000 47 -13.5038 2.00000 48 -13.4504 2.00000 49 -13.1599 2.00000 50 -13.1262 2.00000 51 -12.8761 2.00000 52 -12.8623 2.00000 53 -12.6147 2.00000 54 -12.5622 2.00000 55 -11.9432 2.00000 56 -11.8449 2.00000 57 -11.7504 2.00000 58 -11.7413 2.00000 59 -11.5329 2.00000 60 -11.3550 2.00000 61 -11.2396 2.00000 62 -11.1457 2.00000 63 -11.0721 2.00000 64 -11.0683 2.00000 65 -10.9472 2.00000 66 -10.9055 2.00000 67 -10.8502 2.00000 68 -10.7250 2.00000 69 -10.5804 2.00000 70 -10.4062 2.00000 71 -10.3839 2.00000 72 -10.2531 2.00000 73 -10.2182 2.00000 74 -10.2175 2.00000 75 -10.1888 2.00000 76 -10.1850 2.00000 77 -10.0584 2.00000 78 -10.0383 2.00000 79 -9.8081 2.00000 80 -9.8077 2.00000 81 -9.7913 2.00000 82 -9.7420 2.00000 83 -9.4770 2.00000 84 -9.3078 2.00000 85 -9.1845 2.00000 86 -9.1754 2.00000 87 -8.8025 2.00000 88 -8.7919 2.00000 89 -8.6812 2.00000 90 -8.5980 2.00000 91 -8.4171 2.00000 92 -8.3968 2.00000 93 -8.3591 2.00000 94 -8.3394 2.00000 95 -8.3031 2.00000 96 -8.2983 2.00000 97 -8.2257 2.00000 98 -8.1980 2.00000 99 -8.1516 2.00000 100 -8.1341 2.00000 101 -8.0529 2.00000 102 -8.0319 2.00000 103 -7.9640 2.00000 104 -7.9224 2.00000 105 -7.9047 2.00000 106 -7.8512 2.00000 107 -7.8422 2.00000 108 -7.7602 2.00000 109 -7.7109 2.00000 110 -7.6802 2.00000 111 -7.6701 2.00000 112 -7.6451 2.00000 113 -7.5944 2.00000 114 -7.5365 2.00000 115 -7.4181 2.00000 116 -7.2493 2.00000 117 -7.1045 2.00000 118 -7.0132 2.00000 119 -6.9516 2.00000 120 -6.8407 2.00000 121 -6.8176 2.00000 122 -6.7893 2.00000 123 -6.6404 2.00000 124 -6.5155 2.00000 125 -6.5113 2.00000 126 -6.4478 2.00000 127 -6.4354 2.00000 128 -6.3839 2.00000 129 -6.2794 2.00000 130 -6.2671 2.00000 131 -6.1692 2.00000 132 -6.1540 2.00000 133 -5.5703 2.00000 134 -5.4821 2.00000 135 -5.3372 2.00000 136 -5.2639 2.00000 137 -5.1368 2.00000 138 -5.1354 2.00000 139 -4.9725 2.00000 140 -4.8815 2.00000 141 -4.6749 2.00000 142 -4.6694 2.00000 143 -4.5541 2.00000 144 -4.5415 2.00000 145 -4.4900 2.00000 146 -4.3882 2.00000 147 -4.1846 2.00000 148 -4.1756 2.00000 149 -4.1230 2.00000 150 -4.0827 2.00000 151 -4.0547 2.00000 152 -3.9902 2.00000 153 -3.6920 2.00000 154 -3.6457 2.00000 155 -2.6755 2.00000 156 -2.6739 2.00000 157 -2.5678 2.00000 158 -2.4681 2.00000 159 -2.3340 2.00000 160 -2.2972 2.00000 161 -0.6080 0.00000 162 -0.5668 0.00000 163 0.3652 0.00000 164 0.5214 0.00000 165 1.0967 0.00000 166 1.1456 0.00000 167 1.7264 0.00000 168 1.8820 0.00000 169 2.0470 0.00000 170 2.1138 0.00000 171 2.2166 0.00000 172 2.3636 0.00000 173 2.5092 0.00000 174 2.5394 0.00000 175 2.7562 0.00000 176 2.7771 0.00000 177 2.8979 0.00000 178 2.9419 0.00000 179 3.0356 0.00000 180 3.1160 0.00000 181 3.1425 0.00000 182 3.1582 0.00000 183 3.3607 0.00000 184 3.3743 0.00000 185 3.4397 0.00000 186 3.5548 0.00000 187 3.5865 0.00000 188 3.6588 0.00000 189 3.6885 0.00000 190 3.7710 0.00000 191 3.9714 0.00000 192 4.0258 0.00000 193 4.1579 0.00000 194 4.1911 0.00000 195 4.2939 0.00000 196 4.4101 0.00000 197 4.5350 0.00000 198 4.5516 0.00000 199 4.6827 0.00000 200 4.6961 0.00000 201 4.8067 0.00000 202 4.8371 0.00000 203 4.8517 0.00000 204 4.8684 0.00000 205 4.9544 0.00000 206 5.0626 0.00000 207 5.0968 0.00000 208 5.1400 0.00000 209 5.2278 0.00000 210 5.3459 0.00000 211 5.4280 0.00000 212 5.4549 0.00000 213 5.5143 0.00000 214 5.5393 0.00000 215 5.5827 0.00000 216 5.6031 0.00000 217 5.6658 0.00000 218 5.7363 0.00000 219 5.7768 0.00000 220 5.7899 0.00000 221 5.8229 0.00000 222 5.8978 0.00000 223 5.8982 0.00000 224 5.9543 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.688 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.688 30.984 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.904 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.009 -0.000 6.905 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.341 -0.001 -0.003 10.342 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.020 -0.001 10.343 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.341 -0.002 0.003 14.565 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.886 -0.041 0.004 -0.036 0.031 -0.001 0.004 -0.005 0.002 0.013 -0.009 -0.023 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.095 0.006 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.002 -0.004 -0.012 -0.036 0.001 0.006 0.097 -0.014 -0.001 -0.011 0.002 -0.005 -0.001 0.000 0.015 -0.006 0.031 -0.002 0.001 -0.014 0.112 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 -0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.013 -0.001 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 0.000 0.006 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.023 0.001 -0.004 0.015 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288309 Edisp (eV): -5.42489 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81404.91376 81916.98097-88469.32668 -351.36278 278.97567 416.45580 Hartree 86153.22137 86541.56429-80624.99240 -217.66213 122.10508 255.80494 E(xc) -1471.27406 -1470.55248 -1473.70965 -0.59663 0.82690 1.22777 Local ************************164731.28219 553.10600 -359.58381 -642.22320 n-local -842.68053 -834.63621 -859.22623 -2.07863 -1.97489 0.67928 augment 207.43711 208.39349 219.88728 0.97770 -2.75905 -1.77237 Kinetic 6076.82893 6077.48250 6267.45860 16.29525 -37.29147 -29.88277 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.85254 -6.79870 -5.99582 0.15131 -0.09887 -0.00655 ------------------------------------------------------------------------------------- Total 4.37464 2.35233 -1.88406 -1.16991 0.19956 0.28291 in kB 3.77620 2.03054 -1.62633 -1.00987 0.17226 0.24421 external pressure = 1.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.640E+01 -.146E+01 0.149E+03 -.536E+01 0.164E+01 -.150E+03 -.111E+01 -.173E+00 0.121E+01 -.183E-04 -.441E-04 -.194E-02 0.640E+01 -.146E+01 0.149E+03 -.536E+01 0.164E+01 -.150E+03 -.111E+01 -.173E+00 0.121E+01 -.183E-04 -.441E-04 -.194E-02 -.531E+01 0.119E+01 -.289E+03 0.514E+01 -.179E+01 0.288E+03 0.179E+00 0.566E+00 0.111E+01 -.348E-04 -.153E-03 -.252E-03 -.531E+01 0.119E+01 -.289E+03 0.514E+01 -.179E+01 0.288E+03 0.179E+00 0.566E+00 0.111E+01 -.348E-04 -.153E-03 -.252E-03 -.354E+01 -.765E+00 -.298E+03 0.294E+01 0.271E+01 0.292E+03 0.576E+00 -.193E+01 0.586E+01 -.349E-03 0.161E-03 -.360E-03 -.401E+01 0.834E+01 0.997E+03 0.280E+01 -.102E+02 -.100E+04 0.133E+01 0.168E+01 0.435E+01 0.128E-02 -.166E-02 -.323E-02 -.354E+01 -.765E+00 -.298E+03 0.294E+01 0.271E+01 0.292E+03 0.576E+00 -.193E+01 0.586E+01 -.349E-03 0.161E-03 -.360E-03 -.401E+01 0.834E+01 0.997E+03 0.280E+01 -.102E+02 -.100E+04 0.133E+01 0.168E+01 0.435E+01 0.128E-02 -.166E-02 -.323E-02 -.189E+03 0.118E+03 -.218E+03 0.225E+03 -.140E+03 0.211E+03 -.360E+02 0.222E+02 0.795E+01 -.121E-03 0.231E-03 0.156E-03 0.205E+03 -.122E+03 0.122E+04 -.239E+03 0.145E+03 -.124E+04 0.339E+02 -.233E+02 0.261E+02 0.185E-02 -.210E-02 -.329E-02 -.189E+03 0.118E+03 -.218E+03 0.225E+03 -.140E+03 0.211E+03 -.360E+02 0.222E+02 0.795E+01 -.121E-03 0.231E-03 0.156E-03 0.205E+03 -.122E+03 0.122E+04 -.239E+03 0.145E+03 -.124E+04 0.339E+02 -.233E+02 0.261E+02 0.185E-02 -.210E-02 -.329E-02 0.462E+01 -.828E+02 -.879E+03 -.488E+01 0.931E+02 0.910E+03 0.281E+00 -.102E+02 -.305E+02 -.370E-03 -.207E-03 0.684E-03 -.277E+02 0.241E+03 0.123E+04 0.333E+02 -.284E+03 -.125E+04 -.549E+01 0.429E+02 0.274E+02 0.298E-02 -.403E-02 -.171E-03 0.462E+01 -.828E+02 -.879E+03 -.488E+01 0.931E+02 0.910E+03 0.281E+00 -.102E+02 -.305E+02 -.370E-03 -.207E-03 0.684E-03 -.277E+02 0.241E+03 0.123E+04 0.333E+02 -.284E+03 -.125E+04 -.549E+01 0.429E+02 0.274E+02 0.298E-02 -.403E-02 -.171E-03 -.166E+02 -.210E+03 0.112E+02 0.199E+02 0.252E+03 -.405E+02 -.323E+01 -.419E+02 0.294E+02 0.763E-03 -.156E-03 -.757E-03 0.767E+02 0.868E+02 0.453E+03 -.856E+02 -.988E+02 -.422E+03 0.890E+01 0.119E+02 -.314E+02 0.185E-03 -.301E-03 -.432E-02 -.166E+02 -.210E+03 0.112E+02 0.199E+02 0.252E+03 -.405E+02 -.323E+01 -.419E+02 0.294E+02 0.763E-03 -.156E-03 -.757E-03 0.767E+02 0.868E+02 0.453E+03 -.856E+02 -.988E+02 -.422E+03 0.890E+01 0.119E+02 -.314E+02 0.185E-03 -.301E-03 -.432E-02 0.173E+03 0.135E+03 -.194E+03 -.207E+03 -.160E+03 0.182E+03 0.345E+02 0.252E+02 0.124E+02 -.900E-03 -.255E-03 -.104E-02 -.232E+03 -.113E+03 0.104E+04 0.266E+03 0.134E+03 -.105E+04 -.339E+02 -.215E+02 0.773E+01 0.147E-02 -.482E-03 -.411E-02 0.173E+03 0.135E+03 -.194E+03 -.207E+03 -.160E+03 0.182E+03 0.345E+02 0.252E+02 0.124E+02 -.900E-03 -.255E-03 -.104E-02 -.232E+03 -.113E+03 0.104E+04 0.266E+03 0.134E+03 -.105E+04 -.339E+02 -.215E+02 0.773E+01 0.147E-02 -.482E-03 -.411E-02 -.243E+01 -.178E+02 0.188E+03 -.130E+02 0.936E+01 -.222E+03 0.154E+02 0.842E+01 0.340E+02 0.116E-02 -.433E-03 -.385E-02 0.273E+02 0.104E+02 0.634E+03 -.236E+02 -.154E+02 -.602E+03 -.376E+01 0.512E+01 -.314E+02 0.101E-02 0.623E-05 -.797E-02 -.243E+01 -.178E+02 0.188E+03 -.130E+02 0.936E+01 -.222E+03 0.154E+02 0.842E+01 0.340E+02 0.116E-02 -.433E-03 -.385E-02 0.273E+02 0.104E+02 0.634E+03 -.236E+02 -.154E+02 -.602E+03 -.376E+01 0.512E+01 -.314E+02 0.101E-02 0.623E-05 -.797E-02 -.294E+02 0.550E+02 0.114E+03 0.592E+02 -.763E+02 -.934E+02 -.298E+02 0.213E+02 -.207E+02 -.496E-03 -.784E-03 -.507E-02 0.498E+02 -.515E+02 0.778E+03 -.761E+02 0.611E+02 -.771E+03 0.262E+02 -.960E+01 -.710E+01 0.120E-02 0.270E-04 -.521E-02 -.294E+02 0.550E+02 0.114E+03 0.592E+02 -.763E+02 -.934E+02 -.298E+02 0.213E+02 -.207E+02 -.496E-03 -.784E-03 -.507E-02 0.498E+02 -.515E+02 0.778E+03 -.761E+02 0.611E+02 -.771E+03 0.262E+02 -.960E+01 -.710E+01 0.120E-02 0.270E-04 -.521E-02 0.518E+02 -.300E+02 0.176E+03 -.740E+02 0.412E+02 -.148E+03 0.222E+02 -.112E+02 -.283E+02 0.157E-02 0.109E-02 -.393E-02 -.479E+02 -.152E+02 0.500E+03 0.341E+02 0.299E+01 -.472E+03 0.139E+02 0.123E+02 -.279E+02 0.244E-02 0.676E-03 -.473E-02 0.518E+02 -.300E+02 0.176E+03 -.740E+02 0.412E+02 -.148E+03 0.222E+02 -.112E+02 -.283E+02 0.157E-02 0.109E-02 -.393E-02 -.479E+02 -.152E+02 0.500E+03 0.341E+02 0.299E+01 -.472E+03 0.139E+02 0.123E+02 -.279E+02 0.244E-02 0.676E-03 -.473E-02 -.558E+01 -.199E+00 -.806E+03 -.113E+02 0.328E+01 0.834E+03 0.169E+02 -.308E+01 -.282E+02 -.918E-03 -.260E-03 0.112E-02 0.474E+02 -.953E+01 -.110E+04 -.659E+02 0.250E+02 0.113E+04 0.186E+02 -.154E+02 -.308E+02 -.824E-03 -.118E-02 -.106E-02 -.558E+01 -.199E+00 -.806E+03 -.113E+02 0.328E+01 0.834E+03 0.169E+02 -.308E+01 -.282E+02 -.918E-03 -.260E-03 0.112E-02 0.474E+02 -.953E+01 -.110E+04 -.659E+02 0.250E+02 0.113E+04 0.186E+02 -.154E+02 -.308E+02 -.824E-03 -.118E-02 -.106E-02 -.826E+00 -.243E+01 -.746E+03 0.180E+02 0.609E+01 0.773E+03 -.171E+02 -.362E+01 -.269E+02 -.151E-02 -.419E-03 -.795E-03 -.352E+02 0.137E+02 -.110E+04 0.562E+02 0.564E+01 0.113E+04 -.212E+02 -.194E+02 -.259E+02 -.225E-02 0.118E-02 -.976E-03 -.826E+00 -.243E+01 -.746E+03 0.180E+02 0.609E+01 0.773E+03 -.171E+02 -.362E+01 -.269E+02 -.151E-02 -.419E-03 -.795E-03 -.352E+02 0.137E+02 -.110E+04 0.562E+02 0.564E+01 0.113E+04 -.212E+02 -.194E+02 -.259E+02 -.225E-02 0.118E-02 -.976E-03 -.578E+02 -.208E+01 -.114E+04 0.970E+02 -.109E+02 0.113E+04 -.392E+02 0.129E+02 0.107E+02 -.456E-02 0.169E-02 -.364E-02 0.737E+01 -.858E+01 -.413E+03 -.632E+01 0.225E+02 0.439E+03 -.106E+01 -.140E+02 -.261E+02 -.467E-03 -.244E-03 0.406E-03 -.578E+02 -.208E+01 -.114E+04 0.970E+02 -.109E+02 0.113E+04 -.392E+02 0.129E+02 0.107E+02 -.456E-02 0.169E-02 -.364E-02 0.737E+01 -.858E+01 -.413E+03 -.632E+01 0.225E+02 0.439E+03 -.106E+01 -.140E+02 -.261E+02 -.467E-03 -.244E-03 0.406E-03 0.735E+01 -.577E+02 -.220E+02 -.903E+01 0.644E+02 0.266E+02 0.167E+01 -.674E+01 -.467E+01 0.338E-04 0.166E-04 -.501E-03 -.211E+01 0.160E+02 0.173E+03 0.432E+01 -.196E+02 -.177E+03 -.224E+01 0.348E+01 0.412E+01 -.107E-03 0.169E-03 -.666E-03 0.735E+01 -.577E+02 -.220E+02 -.903E+01 0.644E+02 0.266E+02 0.167E+01 -.674E+01 -.467E+01 0.338E-04 0.166E-04 -.501E-03 -.211E+01 0.160E+02 0.173E+03 0.432E+01 -.196E+02 -.177E+03 -.224E+01 0.348E+01 0.412E+01 -.107E-03 0.169E-03 -.666E-03 -.482E+02 0.262E+02 -.647E+01 0.543E+02 -.305E+02 0.994E+01 -.610E+01 0.427E+01 -.341E+01 0.803E-04 -.894E-05 -.613E-03 0.337E+02 -.185E+02 0.169E+03 -.382E+02 0.227E+02 -.174E+03 0.449E+01 -.407E+01 0.439E+01 -.120E-03 0.125E-03 -.101E-02 -.482E+02 0.262E+02 -.647E+01 0.543E+02 -.305E+02 0.994E+01 -.610E+01 0.427E+01 -.341E+01 0.803E-04 -.894E-05 -.613E-03 0.337E+02 -.185E+02 0.169E+03 -.382E+02 0.227E+02 -.174E+03 0.449E+01 -.407E+01 0.439E+01 -.120E-03 0.125E-03 -.101E-02 0.558E+02 0.350E+02 0.848E+02 -.615E+02 -.380E+02 -.899E+02 0.568E+01 0.304E+01 0.512E+01 -.574E-04 0.298E-04 -.896E-03 -.367E+02 -.233E+02 0.112E+03 0.431E+02 0.273E+02 -.112E+03 -.636E+01 -.396E+01 -.860E+00 0.225E-03 0.128E-04 -.881E-03 0.558E+02 0.350E+02 0.848E+02 -.615E+02 -.380E+02 -.899E+02 0.568E+01 0.304E+01 0.512E+01 -.574E-04 0.298E-04 -.896E-03 -.367E+02 -.233E+02 0.112E+03 0.431E+02 0.273E+02 -.112E+03 -.636E+01 -.396E+01 -.860E+00 0.225E-03 0.128E-04 -.881E-03 0.192E+02 -.617E+02 0.669E+01 -.213E+02 0.694E+02 -.554E+01 0.212E+01 -.778E+01 -.114E+01 -.909E-04 -.310E-04 -.625E-03 -.131E+02 0.278E+02 0.191E+03 0.142E+02 -.338E+02 -.196E+03 -.106E+01 0.597E+01 0.437E+01 0.129E-03 -.100E-03 -.932E-03 0.192E+02 -.617E+02 0.669E+01 -.213E+02 0.694E+02 -.554E+01 0.212E+01 -.778E+01 -.114E+01 -.909E-04 -.310E-04 -.625E-03 -.131E+02 0.278E+02 0.191E+03 0.142E+02 -.338E+02 -.196E+03 -.106E+01 0.597E+01 0.437E+01 0.129E-03 -.100E-03 -.932E-03 -.719E+02 -.119E+02 0.663E+02 0.796E+02 0.124E+02 -.686E+02 -.766E+01 -.515E+00 0.232E+01 0.103E-03 0.838E-04 -.961E-03 0.167E+01 -.515E+01 0.159E+03 -.508E+01 0.577E+01 -.164E+03 0.337E+01 -.616E+00 0.476E+01 -.233E-03 0.112E-03 -.127E-02 -.719E+02 -.119E+02 0.663E+02 0.796E+02 0.124E+02 -.686E+02 -.766E+01 -.515E+00 0.232E+01 0.103E-03 0.838E-04 -.961E-03 0.167E+01 -.515E+01 0.159E+03 -.508E+01 0.577E+01 -.164E+03 0.337E+01 -.616E+00 0.476E+01 -.233E-03 0.112E-03 -.127E-02 0.263E+02 0.243E+02 0.776E+02 -.284E+02 -.281E+02 -.811E+02 0.204E+01 0.371E+01 0.351E+01 -.129E-03 -.420E-03 -.130E-02 -.600E+02 -.319E+02 0.114E+03 0.669E+02 0.356E+02 -.116E+03 -.693E+01 -.356E+01 0.182E+01 0.513E-04 0.544E-04 -.976E-03 0.263E+02 0.243E+02 0.776E+02 -.284E+02 -.281E+02 -.811E+02 0.204E+01 0.371E+01 0.351E+01 -.129E-03 -.420E-03 -.130E-02 -.600E+02 -.319E+02 0.114E+03 0.669E+02 0.356E+02 -.116E+03 -.693E+01 -.356E+01 0.182E+01 0.513E-04 0.544E-04 -.976E-03 0.858E+00 -.181E+02 -.516E+02 -.189E+01 0.222E+02 0.463E+02 0.105E+01 -.409E+01 0.532E+01 -.256E-05 0.174E-04 0.723E-04 0.224E+02 0.591E+02 -.138E+03 -.231E+02 -.660E+02 0.135E+03 0.728E+00 0.690E+01 0.315E+01 -.726E-04 0.384E-04 0.136E-04 0.858E+00 -.181E+02 -.516E+02 -.189E+01 0.222E+02 0.463E+02 0.105E+01 -.409E+01 0.532E+01 -.256E-05 0.174E-04 0.723E-04 0.224E+02 0.591E+02 -.138E+03 -.231E+02 -.660E+02 0.135E+03 0.728E+00 0.690E+01 0.315E+01 -.726E-04 0.384E-04 0.136E-04 -.489E+02 0.168E+02 -.107E+03 0.551E+02 -.211E+02 0.106E+03 -.610E+01 0.421E+01 0.168E+01 0.930E-04 -.264E-04 0.107E-03 -.449E+02 -.203E+02 -.148E+03 0.509E+02 0.226E+02 0.145E+03 -.602E+01 -.235E+01 0.314E+01 -.547E-04 -.521E-04 0.278E-04 -.489E+02 0.168E+02 -.107E+03 0.551E+02 -.211E+02 0.106E+03 -.610E+01 0.421E+01 0.168E+01 0.930E-04 -.264E-04 0.107E-03 -.449E+02 -.203E+02 -.148E+03 0.509E+02 0.226E+02 0.145E+03 -.602E+01 -.235E+01 0.314E+01 -.547E-04 -.521E-04 0.278E-04 0.478E+02 0.159E+02 -.103E+03 -.540E+02 -.201E+02 0.102E+03 0.614E+01 0.420E+01 0.135E+01 -.806E-05 0.701E-04 0.744E-04 0.506E+02 -.166E+02 -.148E+03 -.568E+02 0.187E+02 0.145E+03 0.631E+01 -.211E+01 0.337E+01 0.510E-04 0.820E-04 0.566E-04 0.478E+02 0.159E+02 -.103E+03 -.540E+02 -.201E+02 0.102E+03 0.614E+01 0.420E+01 0.135E+01 -.806E-05 0.701E-04 0.744E-04 0.506E+02 -.166E+02 -.148E+03 -.568E+02 0.187E+02 0.145E+03 0.631E+01 -.211E+01 0.337E+01 0.510E-04 0.820E-04 0.566E-04 -.330E+01 -.138E+02 -.380E+02 0.451E+01 0.176E+02 0.325E+02 -.121E+01 -.376E+01 0.554E+01 -.115E-03 0.279E-04 -.427E-04 -.135E+02 0.693E+02 -.163E+03 0.137E+02 -.768E+02 0.162E+03 -.212E+00 0.762E+01 0.165E+01 0.495E-04 0.438E-04 -.134E-03 -.330E+01 -.138E+02 -.380E+02 0.451E+01 0.176E+02 0.325E+02 -.121E+01 -.376E+01 0.554E+01 -.115E-03 0.279E-04 -.427E-04 -.135E+02 0.693E+02 -.163E+03 0.137E+02 -.768E+02 0.162E+03 -.212E+00 0.762E+01 0.165E+01 0.495E-04 0.438E-04 -.134E-03 0.264E+02 -.730E+02 -.182E+03 -.295E+02 0.807E+02 0.181E+03 0.308E+01 -.764E+01 0.128E+01 -.309E-03 0.154E-03 -.371E-03 0.398E+02 0.102E+02 -.103E+01 -.463E+02 -.117E+02 -.337E+01 0.658E+01 0.146E+01 0.440E+01 0.281E-04 0.423E-04 -.606E-04 0.264E+02 -.730E+02 -.182E+03 -.295E+02 0.807E+02 0.181E+03 0.308E+01 -.764E+01 0.128E+01 -.309E-03 0.154E-03 -.371E-03 0.398E+02 0.102E+02 -.103E+01 -.463E+02 -.117E+02 -.337E+01 0.658E+01 0.146E+01 0.440E+01 0.281E-04 0.423E-04 -.606E-04 0.521E+02 0.367E+02 -.240E+03 -.573E+02 -.408E+02 0.245E+03 0.523E+01 0.414E+01 -.506E+01 -.219E-03 -.391E-04 -.387E-03 -.324E+02 0.191E+02 -.105E+02 0.387E+02 -.216E+02 0.664E+01 -.629E+01 0.253E+01 0.381E+01 0.482E-04 -.101E-03 -.326E-04 0.521E+02 0.367E+02 -.240E+03 -.573E+02 -.408E+02 0.245E+03 0.523E+01 0.414E+01 -.506E+01 -.219E-03 -.391E-04 -.387E-03 -.324E+02 0.191E+02 -.105E+02 0.387E+02 -.216E+02 0.664E+01 -.629E+01 0.253E+01 0.381E+01 0.482E-04 -.101E-03 -.326E-04 ----------------------------------------------------------------------------------------------- 0.130E+01 0.130E+02 0.194E+03 -.568E-12 -.203E-12 0.517E-11 -.130E+01 -.130E+02 -.194E+03 0.494E-02 -.147E-01 -.131E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03489 -0.19145 15.18574 -0.055838 0.005727 0.000474 3.57034 4.75885 15.18574 -0.055838 0.005727 0.000474 6.77590 9.18513 21.23060 -0.016937 -0.026544 -0.005195 3.17066 4.23483 21.23060 -0.016937 -0.026544 -0.005195 3.16645 8.15754 18.99260 -0.015226 0.015357 -0.107962 4.08350 1.42549 12.82233 0.130741 -0.188883 -0.030366 6.77169 3.20724 18.99260 -0.015226 0.015357 -0.107962 0.47826 6.37578 12.82233 0.130741 -0.188883 -0.030366 0.80075 2.39068 18.85548 -0.054703 0.035275 0.031751 6.61314 7.20211 12.25744 -0.094551 -0.012568 -0.100944 4.40598 7.34097 18.85548 -0.054703 0.035275 0.031751 3.00791 2.25181 12.25744 -0.094551 -0.012568 -0.100944 3.14076 8.66044 20.48153 0.013255 -0.004848 0.061419 4.28646 0.14531 12.15634 0.050947 -0.087568 0.067242 6.74600 3.71014 20.48153 0.013255 -0.004848 0.061419 0.68123 5.09561 12.15634 0.050947 -0.087568 0.067242 3.17360 9.34319 18.16661 0.018061 -0.008741 0.032225 3.70086 1.09570 14.29376 0.003874 -0.031660 0.120707 6.77883 4.39289 18.16661 0.018061 -0.008741 0.032225 0.09562 6.04599 14.29376 0.003874 -0.031660 0.120707 1.98194 7.28837 18.79572 0.075373 0.036429 0.028576 5.35261 2.23549 12.87168 0.062312 0.015982 0.040916 5.58717 2.33807 18.79572 0.075373 0.036429 0.028576 1.74737 7.18578 12.87168 0.062312 0.015982 0.040916 1.27592 0.63359 16.62519 -0.043733 -0.018803 -0.023910 5.68670 8.66147 14.10769 -0.035673 0.126118 0.044722 4.88115 5.58389 16.62519 -0.043733 -0.018803 -0.023910 2.08146 3.71117 14.10769 -0.035673 0.126118 0.044722 1.91218 4.95397 16.55712 0.005439 0.067455 -0.030498 5.03698 4.65208 13.87191 -0.062104 -0.026057 -0.025738 5.51742 0.00368 16.55712 0.005439 0.067455 -0.030498 1.43175 9.60237 13.87191 -0.062104 -0.026057 -0.025738 0.71350 7.80272 15.98679 -0.010380 0.073784 0.046313 6.91694 1.88215 14.81583 0.060147 0.012388 0.031778 4.31873 2.85243 15.98679 -0.010380 0.073784 0.046313 3.31170 6.83245 14.81583 0.060147 0.012388 0.031778 1.13960 0.61169 20.74093 -0.044368 -0.010025 0.022443 1.06211 7.82634 21.91531 0.053409 -0.003812 -0.027344 4.74483 5.56198 20.74093 -0.044368 -0.010025 0.022443 4.66735 2.87605 21.91531 0.053409 -0.003812 -0.027344 1.57023 5.48597 20.58349 0.045653 0.030923 -0.030381 1.65636 3.01056 22.04059 -0.130956 -0.075501 -0.110062 5.17546 0.53567 20.58349 0.045653 0.030923 -0.030381 5.26159 7.96085 22.04059 -0.130956 -0.075501 -0.110062 2.92515 5.32389 23.08464 0.028592 -0.064298 -0.035605 3.22677 3.39930 19.39733 -0.006318 -0.013576 -0.015026 6.53038 0.37360 23.08464 0.028592 -0.064298 -0.035605 6.83200 8.34960 19.39733 -0.006318 -0.013576 -0.015026 1.09672 1.40916 17.18450 -0.033309 -0.015501 -0.032802 6.09225 8.04652 13.37757 -0.017352 -0.036555 -0.004838 4.70195 6.35946 17.18450 -0.033309 -0.015501 -0.032802 2.48702 3.09622 13.37757 -0.017352 -0.036555 -0.004838 2.00145 0.13752 17.05380 -0.027767 0.005314 0.032278 5.09349 9.21235 13.52247 -0.001837 0.086159 -0.127607 5.60669 5.08782 17.05380 -0.027767 0.005314 0.032278 1.48826 4.26205 13.52247 -0.001837 0.086159 -0.127607 1.22374 4.60781 15.94946 -0.018260 0.038548 -0.013757 5.88332 5.16046 13.97859 0.083546 0.060967 0.037665 4.82898 9.55811 15.94946 -0.018260 0.038548 -0.013757 2.27808 0.21016 13.97859 0.083546 0.060967 0.037665 1.64476 5.89097 16.68285 0.019042 -0.057128 -0.023921 5.19379 3.85069 13.29968 0.015466 -0.014342 -0.031139 5.25000 0.94067 16.68285 0.019042 -0.057128 -0.023921 1.58855 8.80098 13.29968 0.015466 -0.014342 -0.031139 1.65254 7.86243 15.69793 -0.013337 0.009772 0.005803 6.32194 1.99867 13.97509 -0.053499 -0.000560 -0.040615 5.25777 2.91213 15.69793 -0.013337 0.009772 0.005803 2.71671 6.94896 13.97509 -0.053499 -0.000560 -0.040615 0.36063 7.09660 15.29754 -0.024762 -0.014684 -0.030143 0.55771 2.32065 14.58211 -0.020630 0.011877 0.007645 3.96586 2.14631 15.29754 -0.024762 -0.014684 -0.030143 4.16294 7.27094 14.58211 -0.020630 0.011877 0.007645 0.98839 1.22122 19.94222 0.008168 -0.012910 0.034082 0.97454 6.93003 21.49225 -0.023278 0.019036 0.015572 4.59362 6.17152 19.94222 0.008168 -0.012910 0.034082 4.57977 1.97974 21.49225 -0.023278 0.019036 0.015572 1.93442 0.06090 20.50961 0.011918 -0.012366 0.041822 1.89996 8.14568 21.46038 -0.070627 -0.014100 0.046847 5.53965 5.01120 20.50961 0.011918 -0.012366 0.041822 5.50519 3.19539 21.46038 -0.070627 -0.014100 0.046847 0.76670 4.93197 20.39556 -0.014969 0.006021 0.008754 0.81344 3.28323 21.57855 0.084833 -0.058473 0.007739 4.37193 -0.01832 20.39556 -0.014969 0.006021 0.008754 4.41867 8.23352 21.57855 0.084833 -0.058473 0.007739 1.74289 6.05047 19.75717 0.008854 0.004979 0.047062 1.67747 2.04492 21.81758 0.043094 0.056350 -0.006142 5.34812 1.10018 19.75717 0.008854 0.004979 0.047062 5.28270 6.99521 21.81758 0.043094 0.056350 -0.006142 2.54390 6.21127 22.94286 -0.043447 0.061716 0.058046 2.42700 3.21391 18.85444 0.020031 0.021080 0.033353 6.14913 1.26097 22.94286 -0.043447 0.061716 0.058046 6.03224 8.16421 18.85444 0.020031 0.021080 0.033353 -1.30858 -0.08792 23.67092 0.106555 -0.022634 -0.036742 0.41960 8.02179 18.91071 -0.015449 0.030881 -0.014498 2.29666 4.86237 23.67092 0.106555 -0.022634 -0.036742 4.02484 3.07149 18.91071 -0.015449 0.030881 -0.014498 ----------------------------------------------------------------------------------- total drift: 0.004816 -0.002449 0.001359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9440195660 eV energy without entropy= -504.9440195660 energy(sigma->0) = -504.94401957 d Force = 0.9592709E-02[ 0.771E-02, 0.115E-01] d Energy = 0.9592568E-02 0.142E-06 d Force =-0.5147483E+02[-0.514E+02,-0.516E+02] d Ewald =-0.5147478E+02-0.562E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009593 1 .order -0.009593 -0.011478 -0.007708 (g-gl).g = 0.628E-01 g.g = 0.638E-01 gl.gl = 0.475E-01 g(Force) = 0.638E-01 g(Stress)= 0.000E+00 ortho = 0.837E-03 gamma = 1.32332 trial = 0.17695 opt step = 0.53867 (harmonic = 0.53867) maximal distance =0.03364763 next E = -504.951898 (d E = -0.01747) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6190363E-01 (-0.3169750E+01) number of electron 320.0000011 magnetization augmentation part 24.2821919 magnetization free energy = -0.499457214745E+03 energy without entropy= -0.499457214745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6881434E-01 (-0.7518551E-01) number of electron 320.0000011 magnetization augmentation part 24.2843083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 free energy = -0.499526029090E+03 energy without entropy= -0.499526029090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3195271E-02 (-0.1721660E-02) number of electron 320.0000011 magnetization augmentation part 24.2839542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 1.1984 1.1984 free energy = -0.499522833819E+03 energy without entropy= -0.499522833819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7011707E-03 (-0.9328418E-03) number of electron 320.0000011 magnetization augmentation part 24.2840468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 1.9539 1.0348 1.0348 free energy = -0.499522132648E+03 energy without entropy= -0.499522132648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1026344E-04 (-0.2102546E-03) number of electron 320.0000011 magnetization augmentation part 24.2832802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.4466 1.0291 1.0291 0.8370 free energy = -0.499522142911E+03 energy without entropy= -0.499522142911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6334456E-04 (-0.2610120E-04) number of electron 320.0000011 magnetization augmentation part 24.2834678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.4674 1.3098 1.1111 0.9766 0.9766 free energy = -0.499522206256E+03 energy without entropy= -0.499522206256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2367161E-04 (-0.5413381E-05) number of electron 320.0000011 magnetization augmentation part 24.2834808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.5708 1.8759 0.9530 0.9530 0.8700 1.1476 free energy = -0.499522229928E+03 energy without entropy= -0.499522229928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2156120E-04 (-0.1292446E-05) number of electron 320.0000011 magnetization augmentation part 24.2834542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.5712 1.8536 1.2614 0.9770 0.9770 0.9461 0.9461 free energy = -0.499522251489E+03 energy without entropy= -0.499522251489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1193453E-04 (-0.2889738E-06) number of electron 320.0000011 magnetization augmentation part 24.2834583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.5728 2.1438 1.2964 1.2964 0.9521 0.9521 0.9097 0.9097 free energy = -0.499522263423E+03 energy without entropy= -0.499522263423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1412220E-04 (-0.1634972E-06) number of electron 320.0000011 magnetization augmentation part 24.2834598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.6516 2.3861 1.7795 0.9453 0.9453 1.0777 1.0777 0.8718 1.0594 free energy = -0.499522277545E+03 energy without entropy= -0.499522277545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1043172E-04 (-0.1355844E-06) number of electron 320.0000011 magnetization augmentation part 24.2834656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 3.4183 2.5910 1.8396 0.9484 0.9484 1.2416 1.2416 1.0886 0.9177 0.9177 free energy = -0.499522287977E+03 energy without entropy= -0.499522287977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 464( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.8899893E-05 (-0.1195474E-06) number of electron 320.0000011 magnetization augmentation part 24.2834656 magnetization free energy = -0.499522296877E+03 energy without entropy= -0.499522296877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7042 2 -41.7042 3 -44.7818 4 -44.7818 5-100.1548 6 -96.4141 7-100.1548 8 -96.4141 9 -79.9192 10 -75.9514 11 -79.9192 12 -75.9514 13 -80.2599 14 -75.8449 15 -80.2599 16 -75.8449 17 -79.4802 18 -76.4263 19 -79.4802 20 -76.4263 21 -79.8592 22 -76.2942 23 -79.8592 24 -76.2942 25 -78.4913 26 -77.0369 27 -78.4913 28 -77.0369 29 -78.5781 30 -76.8633 31 -78.5781 32 -76.8633 33 -77.5572 34 -77.4164 35 -77.5572 36 -77.4164 37 -80.8198 38 -80.7512 39 -80.8198 40 -80.7512 41 -80.7518 42 -80.7927 43 -80.7518 44 -80.7927 45 -81.4334 46 -79.9910 47 -81.4334 48 -79.9910 49 -42.4735 50 -39.6386 51 -42.4735 52 -39.6386 53 -42.2376 54 -40.2210 55 -42.2376 56 -40.2210 57 -42.1553 58 -40.2087 59 -42.1553 60 -40.2087 61 -42.2670 62 -40.0860 63 -42.2670 64 -40.0860 65 -41.5083 66 -39.8993 67 -41.5083 68 -39.8993 69 -39.9893 70 -41.1250 71 -39.9893 72 -41.1250 73 -43.6470 74 -44.2398 75 -43.6470 76 -44.2398 77 -44.2514 78 -44.0647 79 -44.2514 80 -44.0647 81 -44.1926 82 -44.2153 83 -44.1926 84 -44.2153 85 -43.5618 86 -44.2864 87 -43.5618 88 -44.2864 89 -45.1341 90 -43.4336 91 -45.1341 92 -43.4336 93 -45.2200 94 -43.2707 95 -45.2200 96 -43.2707 E-fermi : -2.0818 XC(G=0): -4.2022 alpha+bet : -3.1374 Fermi energy: -2.0818418439 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6158 2.00000 2 -28.5974 2.00000 3 -26.1507 2.00000 4 -26.1256 2.00000 5 -25.7568 2.00000 6 -25.6728 2.00000 7 -25.5869 2.00000 8 -25.5231 2.00000 9 -25.5098 2.00000 10 -25.2987 2.00000 11 -25.1614 2.00000 12 -25.1332 2.00000 13 -24.9092 2.00000 14 -24.8855 2.00000 15 -24.7017 2.00000 16 -24.6948 2.00000 17 -24.4666 2.00000 18 -24.4472 2.00000 19 -24.4284 2.00000 20 -24.4045 2.00000 21 -24.2158 2.00000 22 -24.1208 2.00000 23 -23.3312 2.00000 24 -23.3089 2.00000 25 -23.2132 2.00000 26 -23.2109 2.00000 27 -22.2359 2.00000 28 -22.2322 2.00000 29 -21.9762 2.00000 30 -21.9760 2.00000 31 -21.7268 2.00000 32 -21.5831 2.00000 33 -21.5826 2.00000 34 -21.4584 2.00000 35 -20.8184 2.00000 36 -20.6726 2.00000 37 -20.6613 2.00000 38 -20.5757 2.00000 39 -20.4873 2.00000 40 -20.4590 2.00000 41 -14.9137 2.00000 42 -14.5508 2.00000 43 -13.9838 2.00000 44 -13.8650 2.00000 45 -13.8079 2.00000 46 -13.7725 2.00000 47 -13.5382 2.00000 48 -13.2676 2.00000 49 -12.9825 2.00000 50 -12.9157 2.00000 51 -12.8741 2.00000 52 -12.8626 2.00000 53 -12.6752 2.00000 54 -12.6584 2.00000 55 -12.0653 2.00000 56 -11.9254 2.00000 57 -11.8988 2.00000 58 -11.7127 2.00000 59 -11.6747 2.00000 60 -11.3005 2.00000 61 -11.1949 2.00000 62 -11.1771 2.00000 63 -11.1713 2.00000 64 -10.9920 2.00000 65 -10.9473 2.00000 66 -10.9164 2.00000 67 -10.7935 2.00000 68 -10.6821 2.00000 69 -10.5810 2.00000 70 -10.5623 2.00000 71 -10.4163 2.00000 72 -10.4060 2.00000 73 -10.3342 2.00000 74 -10.2108 2.00000 75 -10.1998 2.00000 76 -10.1131 2.00000 77 -10.0433 2.00000 78 -9.8711 2.00000 79 -9.8533 2.00000 80 -9.8378 2.00000 81 -9.7561 2.00000 82 -9.7290 2.00000 83 -9.4971 2.00000 84 -9.3662 2.00000 85 -9.1781 2.00000 86 -8.9192 2.00000 87 -8.8978 2.00000 88 -8.6885 2.00000 89 -8.5999 2.00000 90 -8.5391 2.00000 91 -8.5046 2.00000 92 -8.4551 2.00000 93 -8.4037 2.00000 94 -8.3851 2.00000 95 -8.2907 2.00000 96 -8.2612 2.00000 97 -8.2539 2.00000 98 -8.1710 2.00000 99 -8.0645 2.00000 100 -8.0469 2.00000 101 -8.0456 2.00000 102 -7.9948 2.00000 103 -7.9762 2.00000 104 -7.9378 2.00000 105 -7.9016 2.00000 106 -7.8940 2.00000 107 -7.8295 2.00000 108 -7.8088 2.00000 109 -7.7618 2.00000 110 -7.6606 2.00000 111 -7.6301 2.00000 112 -7.6257 2.00000 113 -7.5679 2.00000 114 -7.5049 2.00000 115 -7.3235 2.00000 116 -7.3179 2.00000 117 -7.0966 2.00000 118 -6.9659 2.00000 119 -6.9605 2.00000 120 -6.8426 2.00000 121 -6.8074 2.00000 122 -6.7605 2.00000 123 -6.7256 2.00000 124 -6.6745 2.00000 125 -6.4772 2.00000 126 -6.4658 2.00000 127 -6.3402 2.00000 128 -6.3095 2.00000 129 -6.2863 2.00000 130 -6.2588 2.00000 131 -6.1180 2.00000 132 -6.0642 2.00000 133 -5.5261 2.00000 134 -5.4548 2.00000 135 -5.3494 2.00000 136 -5.2609 2.00000 137 -5.2215 2.00000 138 -5.1230 2.00000 139 -5.0328 2.00000 140 -4.8046 2.00000 141 -4.7196 2.00000 142 -4.6933 2.00000 143 -4.5339 2.00000 144 -4.4973 2.00000 145 -4.4493 2.00000 146 -4.4053 2.00000 147 -4.1926 2.00000 148 -4.1857 2.00000 149 -4.1624 2.00000 150 -4.1319 2.00000 151 -4.0443 2.00000 152 -4.0228 2.00000 153 -3.7443 2.00000 154 -3.6563 2.00000 155 -2.7311 2.00000 156 -2.6891 2.00000 157 -2.5986 2.00000 158 -2.4908 2.00000 159 -2.3427 2.00000 160 -2.3317 2.00000 161 -1.3634 0.00000 162 -0.0129 0.00000 163 0.1870 0.00000 164 0.5579 0.00000 165 1.1645 0.00000 166 1.4242 0.00000 167 1.8645 0.00000 168 1.8651 0.00000 169 1.9611 0.00000 170 2.0619 0.00000 171 2.1023 0.00000 172 2.3722 0.00000 173 2.4586 0.00000 174 2.4901 0.00000 175 2.6210 0.00000 176 2.7860 0.00000 177 2.8751 0.00000 178 2.8962 0.00000 179 2.9730 0.00000 180 3.0350 0.00000 181 3.1092 0.00000 182 3.2128 0.00000 183 3.2522 0.00000 184 3.3480 0.00000 185 3.3979 0.00000 186 3.5588 0.00000 187 3.6322 0.00000 188 3.8004 0.00000 189 3.8584 0.00000 190 3.8778 0.00000 191 3.9512 0.00000 192 4.0424 0.00000 193 4.0962 0.00000 194 4.1523 0.00000 195 4.2304 0.00000 196 4.2462 0.00000 197 4.3171 0.00000 198 4.4432 0.00000 199 4.4981 0.00000 200 4.5650 0.00000 201 4.8383 0.00000 202 4.9918 0.00000 203 5.0798 0.00000 204 5.1189 0.00000 205 5.1335 0.00000 206 5.1875 0.00000 207 5.2681 0.00000 208 5.3025 0.00000 209 5.3715 0.00000 210 5.3732 0.00000 211 5.3842 0.00000 212 5.4701 0.00000 213 5.5157 0.00000 214 5.5331 0.00000 215 5.6300 0.00000 216 5.6383 0.00000 217 5.6648 0.00000 218 5.7745 0.00000 219 5.7879 0.00000 220 5.7908 0.00000 221 5.8186 0.00000 222 5.9069 0.00000 223 6.0096 0.00000 224 6.0572 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6092 2.00000 2 -28.6000 2.00000 3 -26.1430 2.00000 4 -26.1304 2.00000 5 -25.7442 2.00000 6 -25.7056 2.00000 7 -25.5642 2.00000 8 -25.5271 2.00000 9 -25.4722 2.00000 10 -25.3607 2.00000 11 -25.1638 2.00000 12 -25.1490 2.00000 13 -24.9026 2.00000 14 -24.8907 2.00000 15 -24.7484 2.00000 16 -24.7369 2.00000 17 -24.5212 2.00000 18 -24.5043 2.00000 19 -24.3057 2.00000 20 -24.2819 2.00000 21 -24.1963 2.00000 22 -24.1279 2.00000 23 -23.3262 2.00000 24 -23.3149 2.00000 25 -23.2132 2.00000 26 -23.2120 2.00000 27 -22.2312 2.00000 28 -22.2298 2.00000 29 -22.0093 2.00000 30 -22.0061 2.00000 31 -21.6846 2.00000 32 -21.6109 2.00000 33 -21.5267 2.00000 34 -21.4684 2.00000 35 -20.7770 2.00000 36 -20.7020 2.00000 37 -20.6445 2.00000 38 -20.6020 2.00000 39 -20.4837 2.00000 40 -20.4707 2.00000 41 -14.8828 2.00000 42 -14.7169 2.00000 43 -13.9754 2.00000 44 -13.9050 2.00000 45 -13.8073 2.00000 46 -13.7879 2.00000 47 -13.4082 2.00000 48 -13.3179 2.00000 49 -13.1527 2.00000 50 -13.1385 2.00000 51 -12.8683 2.00000 52 -12.8441 2.00000 53 -12.6090 2.00000 54 -12.5502 2.00000 55 -12.0091 2.00000 56 -12.0018 2.00000 57 -11.6748 2.00000 58 -11.5804 2.00000 59 -11.5689 2.00000 60 -11.3485 2.00000 61 -11.2067 2.00000 62 -11.1813 2.00000 63 -11.1175 2.00000 64 -11.0253 2.00000 65 -10.9405 2.00000 66 -10.9283 2.00000 67 -10.8221 2.00000 68 -10.6863 2.00000 69 -10.5278 2.00000 70 -10.5239 2.00000 71 -10.3511 2.00000 72 -10.3294 2.00000 73 -10.2281 2.00000 74 -10.1896 2.00000 75 -10.1874 2.00000 76 -10.1616 2.00000 77 -10.1134 2.00000 78 -10.0346 2.00000 79 -9.8276 2.00000 80 -9.7976 2.00000 81 -9.7481 2.00000 82 -9.6879 2.00000 83 -9.4557 2.00000 84 -9.4034 2.00000 85 -9.1522 2.00000 86 -9.0090 2.00000 87 -8.8642 2.00000 88 -8.7418 2.00000 89 -8.6338 2.00000 90 -8.5674 2.00000 91 -8.4330 2.00000 92 -8.3989 2.00000 93 -8.3956 2.00000 94 -8.3615 2.00000 95 -8.2829 2.00000 96 -8.2758 2.00000 97 -8.2217 2.00000 98 -8.1588 2.00000 99 -8.0995 2.00000 100 -8.0989 2.00000 101 -8.0805 2.00000 102 -8.0438 2.00000 103 -8.0359 2.00000 104 -8.0053 2.00000 105 -7.9247 2.00000 106 -7.8548 2.00000 107 -7.8224 2.00000 108 -7.7450 2.00000 109 -7.6972 2.00000 110 -7.6765 2.00000 111 -7.6621 2.00000 112 -7.6480 2.00000 113 -7.5810 2.00000 114 -7.5627 2.00000 115 -7.4408 2.00000 116 -7.3734 2.00000 117 -7.0290 2.00000 118 -7.0168 2.00000 119 -6.8955 2.00000 120 -6.8252 2.00000 121 -6.8080 2.00000 122 -6.7804 2.00000 123 -6.6556 2.00000 124 -6.6145 2.00000 125 -6.4787 2.00000 126 -6.4735 2.00000 127 -6.4007 2.00000 128 -6.3527 2.00000 129 -6.2781 2.00000 130 -6.2564 2.00000 131 -6.1718 2.00000 132 -6.1515 2.00000 133 -5.5447 2.00000 134 -5.5014 2.00000 135 -5.3350 2.00000 136 -5.2728 2.00000 137 -5.1545 2.00000 138 -5.1124 2.00000 139 -4.9705 2.00000 140 -4.8725 2.00000 141 -4.7138 2.00000 142 -4.7000 2.00000 143 -4.5432 2.00000 144 -4.5368 2.00000 145 -4.4518 2.00000 146 -4.4328 2.00000 147 -4.2293 2.00000 148 -4.2194 2.00000 149 -4.1254 2.00000 150 -4.0647 2.00000 151 -4.0563 2.00000 152 -4.0367 2.00000 153 -3.7175 2.00000 154 -3.6714 2.00000 155 -2.7116 2.00000 156 -2.6923 2.00000 157 -2.5714 2.00000 158 -2.5170 2.00000 159 -2.3453 2.00000 160 -2.3386 2.00000 161 -0.9691 0.00000 162 -0.1576 0.00000 163 0.5172 0.00000 164 0.6136 0.00000 165 0.9198 0.00000 166 1.3698 0.00000 167 1.5995 0.00000 168 1.7223 0.00000 169 1.9197 0.00000 170 2.1360 0.00000 171 2.2109 0.00000 172 2.3773 0.00000 173 2.5122 0.00000 174 2.5903 0.00000 175 2.6078 0.00000 176 2.6932 0.00000 177 2.8488 0.00000 178 2.9581 0.00000 179 3.0593 0.00000 180 3.0909 0.00000 181 3.1272 0.00000 182 3.1662 0.00000 183 3.3233 0.00000 184 3.3980 0.00000 185 3.4210 0.00000 186 3.5477 0.00000 187 3.5896 0.00000 188 3.6275 0.00000 189 3.7547 0.00000 190 3.9127 0.00000 191 4.0629 0.00000 192 4.1386 0.00000 193 4.2382 0.00000 194 4.3031 0.00000 195 4.3183 0.00000 196 4.4343 0.00000 197 4.4835 0.00000 198 4.4925 0.00000 199 4.6220 0.00000 200 4.6408 0.00000 201 4.7240 0.00000 202 4.8475 0.00000 203 4.8778 0.00000 204 4.9927 0.00000 205 4.9983 0.00000 206 5.1506 0.00000 207 5.1683 0.00000 208 5.2345 0.00000 209 5.2595 0.00000 210 5.3163 0.00000 211 5.3501 0.00000 212 5.4011 0.00000 213 5.4801 0.00000 214 5.5825 0.00000 215 5.6403 0.00000 216 5.6548 0.00000 217 5.7627 0.00000 218 5.7954 0.00000 219 5.8046 0.00000 220 5.8720 0.00000 221 5.9051 0.00000 222 5.9200 0.00000 223 5.9689 0.00000 224 6.0263 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6067 2.00000 2 -28.6067 2.00000 3 -26.1373 2.00000 4 -26.1373 2.00000 5 -25.7149 2.00000 6 -25.7149 2.00000 7 -25.6078 2.00000 8 -25.6078 2.00000 9 -25.3162 2.00000 10 -25.3162 2.00000 11 -25.1886 2.00000 12 -25.1886 2.00000 13 -24.8974 2.00000 14 -24.8974 2.00000 15 -24.6968 2.00000 16 -24.6968 2.00000 17 -24.4556 2.00000 18 -24.4556 2.00000 19 -24.4167 2.00000 20 -24.4167 2.00000 21 -24.1651 2.00000 22 -24.1651 2.00000 23 -23.3199 2.00000 24 -23.3199 2.00000 25 -23.2127 2.00000 26 -23.2127 2.00000 27 -22.2340 2.00000 28 -22.2340 2.00000 29 -21.9765 2.00000 30 -21.9765 2.00000 31 -21.6582 2.00000 32 -21.6582 2.00000 33 -21.5257 2.00000 34 -21.5257 2.00000 35 -20.7408 2.00000 36 -20.7408 2.00000 37 -20.6111 2.00000 38 -20.6111 2.00000 39 -20.4763 2.00000 40 -20.4763 2.00000 41 -14.7778 2.00000 42 -14.7778 2.00000 43 -13.8594 2.00000 44 -13.8594 2.00000 45 -13.6883 2.00000 46 -13.6883 2.00000 47 -13.5389 2.00000 48 -13.5389 2.00000 49 -12.9564 2.00000 50 -12.9564 2.00000 51 -12.8444 2.00000 52 -12.8444 2.00000 53 -12.7179 2.00000 54 -12.7179 2.00000 55 -11.9579 2.00000 56 -11.9579 2.00000 57 -11.7525 2.00000 58 -11.7525 2.00000 59 -11.5413 2.00000 60 -11.5413 2.00000 61 -11.1938 2.00000 62 -11.1938 2.00000 63 -11.0764 2.00000 64 -11.0764 2.00000 65 -10.9118 2.00000 66 -10.9118 2.00000 67 -10.8047 2.00000 68 -10.8047 2.00000 69 -10.5399 2.00000 70 -10.5399 2.00000 71 -10.4121 2.00000 72 -10.4121 2.00000 73 -10.2343 2.00000 74 -10.2343 2.00000 75 -10.1821 2.00000 76 -10.1821 2.00000 77 -9.8881 2.00000 78 -9.8881 2.00000 79 -9.8501 2.00000 80 -9.8501 2.00000 81 -9.8222 2.00000 82 -9.8222 2.00000 83 -9.3881 2.00000 84 -9.3881 2.00000 85 -9.1102 2.00000 86 -9.1102 2.00000 87 -8.7311 2.00000 88 -8.7311 2.00000 89 -8.5711 2.00000 90 -8.5711 2.00000 91 -8.4794 2.00000 92 -8.4794 2.00000 93 -8.3516 2.00000 94 -8.3516 2.00000 95 -8.3103 2.00000 96 -8.3103 2.00000 97 -8.1732 2.00000 98 -8.1732 2.00000 99 -8.0654 2.00000 100 -8.0654 2.00000 101 -8.0463 2.00000 102 -8.0463 2.00000 103 -7.9081 2.00000 104 -7.9081 2.00000 105 -7.8823 2.00000 106 -7.8823 2.00000 107 -7.8119 2.00000 108 -7.8119 2.00000 109 -7.7760 2.00000 110 -7.7760 2.00000 111 -7.6302 2.00000 112 -7.6302 2.00000 113 -7.5526 2.00000 114 -7.5526 2.00000 115 -7.3714 2.00000 116 -7.3714 2.00000 117 -7.0631 2.00000 118 -7.0631 2.00000 119 -6.9246 2.00000 120 -6.9246 2.00000 121 -6.7837 2.00000 122 -6.7837 2.00000 123 -6.5996 2.00000 124 -6.5996 2.00000 125 -6.4430 2.00000 126 -6.4430 2.00000 127 -6.3585 2.00000 128 -6.3585 2.00000 129 -6.2789 2.00000 130 -6.2789 2.00000 131 -6.0993 2.00000 132 -6.0993 2.00000 133 -5.4751 2.00000 134 -5.4751 2.00000 135 -5.3076 2.00000 136 -5.3076 2.00000 137 -5.1758 2.00000 138 -5.1758 2.00000 139 -4.9180 2.00000 140 -4.9180 2.00000 141 -4.6673 2.00000 142 -4.6673 2.00000 143 -4.5434 2.00000 144 -4.5434 2.00000 145 -4.4310 2.00000 146 -4.4310 2.00000 147 -4.2232 2.00000 148 -4.2232 2.00000 149 -4.1003 2.00000 150 -4.1003 2.00000 151 -4.0606 2.00000 152 -4.0606 2.00000 153 -3.7001 2.00000 154 -3.7001 2.00000 155 -2.7048 2.00000 156 -2.7048 2.00000 157 -2.5450 2.00000 158 -2.5450 2.00000 159 -2.3429 2.00000 160 -2.3429 2.00000 161 -0.8931 0.00000 162 -0.8931 0.00000 163 0.5788 0.00000 164 0.5788 0.00000 165 1.4384 0.00000 166 1.4384 0.00000 167 1.6622 0.00000 168 1.6622 0.00000 169 2.0272 0.00000 170 2.0272 0.00000 171 2.2788 0.00000 172 2.2788 0.00000 173 2.5977 0.00000 174 2.5977 0.00000 175 2.6758 0.00000 176 2.6758 0.00000 177 2.8784 0.00000 178 2.8784 0.00000 179 3.0098 0.00000 180 3.0098 0.00000 181 3.0940 0.00000 182 3.0940 0.00000 183 3.3224 0.00000 184 3.3224 0.00000 185 3.4470 0.00000 186 3.4470 0.00000 187 3.5964 0.00000 188 3.5964 0.00000 189 3.8239 0.00000 190 3.8239 0.00000 191 3.9759 0.00000 192 3.9759 0.00000 193 4.3348 0.00000 194 4.3348 0.00000 195 4.3921 0.00000 196 4.3921 0.00000 197 4.4622 0.00000 198 4.4622 0.00000 199 4.6160 0.00000 200 4.6160 0.00000 201 4.8059 0.00000 202 4.8059 0.00000 203 4.8973 0.00000 204 4.8973 0.00000 205 4.9850 0.00000 206 4.9850 0.00000 207 5.2092 0.00000 208 5.2092 0.00000 209 5.3825 0.00000 210 5.3825 0.00000 211 5.4168 0.00000 212 5.4168 0.00000 213 5.4866 0.00000 214 5.4866 0.00000 215 5.6441 0.00000 216 5.6441 0.00000 217 5.7649 0.00000 218 5.7649 0.00000 219 5.9304 0.00000 220 5.9304 0.00000 221 6.0184 0.00000 222 6.0184 0.00000 223 6.0729 0.00000 224 6.0729 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.6051 2.00000 2 -28.6041 2.00000 3 -26.1365 2.00000 4 -26.1347 2.00000 5 -25.7105 2.00000 6 -25.7037 2.00000 7 -25.6285 2.00000 8 -25.6205 2.00000 9 -25.3119 2.00000 10 -25.2931 2.00000 11 -25.2320 2.00000 12 -25.1812 2.00000 13 -24.8991 2.00000 14 -24.8942 2.00000 15 -24.7634 2.00000 16 -24.7436 2.00000 17 -24.5197 2.00000 18 -24.4990 2.00000 19 -24.2959 2.00000 20 -24.2922 2.00000 21 -24.1596 2.00000 22 -24.1571 2.00000 23 -23.3237 2.00000 24 -23.3165 2.00000 25 -23.2165 2.00000 26 -23.2100 2.00000 27 -22.2317 2.00000 28 -22.2301 2.00000 29 -22.0126 2.00000 30 -22.0065 2.00000 31 -21.6883 2.00000 32 -21.5872 2.00000 33 -21.5192 2.00000 34 -21.4858 2.00000 35 -20.7903 2.00000 36 -20.7233 2.00000 37 -20.6171 2.00000 38 -20.5985 2.00000 39 -20.4902 2.00000 40 -20.4654 2.00000 41 -14.8226 2.00000 42 -14.8119 2.00000 43 -13.8867 2.00000 44 -13.8721 2.00000 45 -13.7667 2.00000 46 -13.7646 2.00000 47 -13.4886 2.00000 48 -13.4409 2.00000 49 -13.1557 2.00000 50 -13.1186 2.00000 51 -12.8750 2.00000 52 -12.8599 2.00000 53 -12.6123 2.00000 54 -12.5580 2.00000 55 -11.9348 2.00000 56 -11.8339 2.00000 57 -11.7420 2.00000 58 -11.7309 2.00000 59 -11.5246 2.00000 60 -11.3483 2.00000 61 -11.2419 2.00000 62 -11.1470 2.00000 63 -11.0867 2.00000 64 -11.0760 2.00000 65 -10.9347 2.00000 66 -10.9010 2.00000 67 -10.8469 2.00000 68 -10.7185 2.00000 69 -10.5786 2.00000 70 -10.4100 2.00000 71 -10.3806 2.00000 72 -10.2532 2.00000 73 -10.2199 2.00000 74 -10.2197 2.00000 75 -10.1859 2.00000 76 -10.1833 2.00000 77 -10.0525 2.00000 78 -10.0345 2.00000 79 -9.8278 2.00000 80 -9.8012 2.00000 81 -9.7824 2.00000 82 -9.7476 2.00000 83 -9.4551 2.00000 84 -9.2781 2.00000 85 -9.1727 2.00000 86 -9.1716 2.00000 87 -8.7905 2.00000 88 -8.7815 2.00000 89 -8.6734 2.00000 90 -8.5899 2.00000 91 -8.4153 2.00000 92 -8.3936 2.00000 93 -8.3663 2.00000 94 -8.3519 2.00000 95 -8.2969 2.00000 96 -8.2854 2.00000 97 -8.2138 2.00000 98 -8.1895 2.00000 99 -8.1455 2.00000 100 -8.1310 2.00000 101 -8.0552 2.00000 102 -8.0257 2.00000 103 -7.9789 2.00000 104 -7.9150 2.00000 105 -7.8964 2.00000 106 -7.8472 2.00000 107 -7.8325 2.00000 108 -7.7575 2.00000 109 -7.7000 2.00000 110 -7.6746 2.00000 111 -7.6705 2.00000 112 -7.6536 2.00000 113 -7.5958 2.00000 114 -7.5374 2.00000 115 -7.4384 2.00000 116 -7.2707 2.00000 117 -7.1116 2.00000 118 -7.0182 2.00000 119 -6.9771 2.00000 120 -6.8365 2.00000 121 -6.8090 2.00000 122 -6.7937 2.00000 123 -6.6463 2.00000 124 -6.5202 2.00000 125 -6.5122 2.00000 126 -6.4478 2.00000 127 -6.4287 2.00000 128 -6.3940 2.00000 129 -6.2721 2.00000 130 -6.2597 2.00000 131 -6.1636 2.00000 132 -6.1485 2.00000 133 -5.5676 2.00000 134 -5.4775 2.00000 135 -5.3337 2.00000 136 -5.2546 2.00000 137 -5.1396 2.00000 138 -5.1385 2.00000 139 -4.9780 2.00000 140 -4.8836 2.00000 141 -4.6906 2.00000 142 -4.6858 2.00000 143 -4.5659 2.00000 144 -4.5644 2.00000 145 -4.4962 2.00000 146 -4.3878 2.00000 147 -4.1942 2.00000 148 -4.1939 2.00000 149 -4.1396 2.00000 150 -4.1012 2.00000 151 -4.0862 2.00000 152 -4.0044 2.00000 153 -3.7140 2.00000 154 -3.6680 2.00000 155 -2.7036 2.00000 156 -2.7005 2.00000 157 -2.5932 2.00000 158 -2.4931 2.00000 159 -2.3575 2.00000 160 -2.3230 2.00000 161 -0.6057 0.00000 162 -0.5635 0.00000 163 0.3699 0.00000 164 0.5275 0.00000 165 1.0990 0.00000 166 1.1548 0.00000 167 1.7360 0.00000 168 1.8857 0.00000 169 2.0521 0.00000 170 2.1216 0.00000 171 2.2120 0.00000 172 2.3728 0.00000 173 2.5141 0.00000 174 2.5458 0.00000 175 2.7579 0.00000 176 2.7847 0.00000 177 2.9040 0.00000 178 2.9482 0.00000 179 3.0500 0.00000 180 3.1302 0.00000 181 3.1564 0.00000 182 3.1713 0.00000 183 3.3643 0.00000 184 3.3767 0.00000 185 3.4526 0.00000 186 3.5655 0.00000 187 3.5921 0.00000 188 3.6680 0.00000 189 3.6994 0.00000 190 3.7740 0.00000 191 3.9721 0.00000 192 4.0295 0.00000 193 4.1609 0.00000 194 4.1997 0.00000 195 4.2972 0.00000 196 4.4125 0.00000 197 4.5348 0.00000 198 4.5523 0.00000 199 4.6814 0.00000 200 4.6941 0.00000 201 4.8035 0.00000 202 4.8316 0.00000 203 4.8496 0.00000 204 4.8727 0.00000 205 4.9564 0.00000 206 5.0661 0.00000 207 5.0851 0.00000 208 5.1436 0.00000 209 5.2319 0.00000 210 5.3477 0.00000 211 5.4257 0.00000 212 5.4590 0.00000 213 5.5206 0.00000 214 5.5385 0.00000 215 5.5721 0.00000 216 5.5906 0.00000 217 5.6628 0.00000 218 5.7319 0.00000 219 5.7718 0.00000 220 5.7918 0.00000 221 5.8216 0.00000 222 5.8961 0.00000 223 5.9061 0.00000 224 5.9636 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.983 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.905 -0.000 -0.001 10.342 -0.001 -0.001 0.002 0.009 -0.000 6.906 0.001 -0.001 10.343 0.002 -0.002 -0.009 -0.001 0.001 6.905 -0.001 0.002 10.342 -0.001 -0.003 10.342 -0.001 -0.001 14.566 -0.001 -0.001 0.005 0.020 -0.001 10.343 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.342 -0.001 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.887 -0.041 0.004 -0.036 0.032 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.024 0.015 -0.041 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.001 -0.001 -0.002 -0.004 -0.012 -0.036 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.001 -0.000 0.016 -0.006 0.032 -0.002 0.000 -0.014 0.113 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.006 0.000 0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.024 0.001 -0.004 0.016 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.043 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288289 Edisp (eV): -5.42931 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81516.30820 82025.19628-88584.21896 -352.91942 268.31652 424.12240 Hartree 86261.22629 86649.92593-80736.70351 -220.81796 116.05767 262.23034 E(xc) -1471.25708 -1470.56568 -1473.69960 -0.60122 0.79916 1.26011 Local ************************164957.58179 558.32155 -342.82772 -656.75924 n-local -842.54247 -834.38629 -859.04349 -1.88338 -2.18209 0.71099 augment 207.35018 208.41974 219.88017 0.95651 -2.76759 -1.77038 Kinetic 6075.94142 6078.25558 6267.54261 15.78362 -37.13988 -29.83974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84821 -6.80477 -5.98800 0.14999 -0.11053 0.00738 ------------------------------------------------------------------------------------- Total 4.25540 2.52653 -1.91035 -1.01031 0.14554 -0.03813 in kB 3.67327 2.18091 -1.64901 -0.87210 0.12563 -0.03291 external pressure = 1.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.664E+01 -.144E+01 0.149E+03 -.560E+01 0.161E+01 -.150E+03 -.117E+01 -.166E+00 0.122E+01 0.375E-05 0.365E-05 -.163E-03 0.664E+01 -.144E+01 0.149E+03 -.560E+01 0.161E+01 -.150E+03 -.117E+01 -.166E+00 0.122E+01 0.375E-05 0.365E-05 -.163E-03 -.552E+01 0.140E+01 -.289E+03 0.533E+01 -.196E+01 0.288E+03 0.184E+00 0.546E+00 0.111E+01 0.146E-04 0.726E-05 -.320E-03 -.552E+01 0.140E+01 -.289E+03 0.533E+01 -.196E+01 0.288E+03 0.184E+00 0.546E+00 0.111E+01 0.146E-04 0.726E-05 -.320E-03 -.327E+01 0.259E+00 -.298E+03 0.272E+01 0.177E+01 0.292E+03 0.546E+00 -.205E+01 0.595E+01 0.104E-04 -.137E-04 -.400E-03 -.409E+01 0.735E+01 0.997E+03 0.278E+01 -.910E+01 -.100E+04 0.122E+01 0.175E+01 0.421E+01 -.206E-03 0.275E-03 -.128E-02 -.327E+01 0.259E+00 -.298E+03 0.272E+01 0.177E+01 0.292E+03 0.546E+00 -.205E+01 0.595E+01 0.104E-04 -.137E-04 -.400E-03 -.409E+01 0.735E+01 0.997E+03 0.278E+01 -.910E+01 -.100E+04 0.122E+01 0.175E+01 0.421E+01 -.206E-03 0.275E-03 -.128E-02 -.189E+03 0.119E+03 -.220E+03 0.225E+03 -.141E+03 0.212E+03 -.361E+02 0.221E+02 0.783E+01 0.524E-05 -.384E-04 -.347E-03 0.204E+03 -.120E+03 0.122E+04 -.238E+03 0.143E+03 -.125E+04 0.337E+02 -.231E+02 0.264E+02 -.419E-03 0.260E-03 -.148E-02 -.189E+03 0.119E+03 -.220E+03 0.225E+03 -.141E+03 0.212E+03 -.361E+02 0.221E+02 0.783E+01 0.524E-05 -.384E-04 -.347E-03 0.204E+03 -.120E+03 0.122E+04 -.238E+03 0.143E+03 -.125E+04 0.337E+02 -.231E+02 0.264E+02 -.419E-03 0.260E-03 -.148E-02 0.541E+01 -.827E+02 -.879E+03 -.573E+01 0.928E+02 0.910E+03 0.327E+00 -.101E+02 -.304E+02 -.617E-06 -.383E-04 -.601E-03 -.273E+02 0.241E+03 0.123E+04 0.327E+02 -.283E+03 -.125E+04 -.533E+01 0.428E+02 0.273E+02 0.227E-03 -.356E-03 -.938E-03 0.541E+01 -.827E+02 -.879E+03 -.573E+01 0.928E+02 0.910E+03 0.327E+00 -.101E+02 -.304E+02 -.617E-06 -.383E-04 -.601E-03 -.273E+02 0.241E+03 0.123E+04 0.327E+02 -.283E+03 -.125E+04 -.533E+01 0.428E+02 0.273E+02 0.227E-03 -.356E-03 -.938E-03 -.175E+02 -.211E+03 0.107E+02 0.209E+02 0.253E+03 -.400E+02 -.344E+01 -.420E+02 0.294E+02 -.335E-04 -.509E-04 -.338E-03 0.781E+02 0.850E+02 0.452E+03 -.874E+02 -.969E+02 -.420E+03 0.926E+01 0.118E+02 -.316E+02 0.271E-04 0.424E-04 -.466E-03 -.175E+02 -.211E+03 0.107E+02 0.209E+02 0.253E+03 -.400E+02 -.344E+01 -.420E+02 0.294E+02 -.335E-04 -.509E-04 -.338E-03 0.781E+02 0.850E+02 0.452E+03 -.874E+02 -.969E+02 -.420E+03 0.926E+01 0.118E+02 -.316E+02 0.271E-04 0.424E-04 -.466E-03 0.173E+03 0.135E+03 -.193E+03 -.207E+03 -.160E+03 0.180E+03 0.346E+02 0.251E+02 0.125E+02 -.141E-04 0.595E-04 -.475E-03 -.231E+03 -.114E+03 0.104E+04 0.265E+03 0.135E+03 -.105E+04 -.338E+02 -.217E+02 0.792E+01 0.238E-03 0.718E-04 -.902E-03 0.173E+03 0.135E+03 -.193E+03 -.207E+03 -.160E+03 0.180E+03 0.346E+02 0.251E+02 0.125E+02 -.141E-04 0.595E-04 -.475E-03 -.231E+03 -.114E+03 0.104E+04 0.265E+03 0.135E+03 -.105E+04 -.338E+02 -.217E+02 0.792E+01 0.238E-03 0.718E-04 -.902E-03 -.252E+01 -.181E+02 0.187E+03 -.130E+02 0.961E+01 -.221E+03 0.155E+02 0.852E+01 0.338E+02 -.198E-04 -.491E-04 -.315E-03 0.269E+02 0.103E+02 0.636E+03 -.239E+02 -.143E+02 -.604E+03 -.307E+01 0.422E+01 -.315E+02 0.197E-04 0.166E-04 -.668E-03 -.252E+01 -.181E+02 0.187E+03 -.130E+02 0.961E+01 -.221E+03 0.155E+02 0.852E+01 0.338E+02 -.198E-04 -.491E-04 -.315E-03 0.269E+02 0.103E+02 0.636E+03 -.239E+02 -.143E+02 -.604E+03 -.307E+01 0.422E+01 -.315E+02 0.197E-04 0.166E-04 -.668E-03 -.291E+02 0.561E+02 0.115E+03 0.587E+02 -.781E+02 -.951E+02 -.296E+02 0.219E+02 -.205E+02 0.716E-04 -.510E-04 -.422E-03 0.499E+02 -.514E+02 0.780E+03 -.762E+02 0.611E+02 -.773E+03 0.264E+02 -.974E+01 -.694E+01 -.811E-04 0.391E-04 -.749E-03 -.291E+02 0.561E+02 0.115E+03 0.587E+02 -.781E+02 -.951E+02 -.296E+02 0.219E+02 -.205E+02 0.716E-04 -.510E-04 -.422E-03 0.499E+02 -.514E+02 0.780E+03 -.762E+02 0.611E+02 -.773E+03 0.264E+02 -.974E+01 -.694E+01 -.811E-04 0.391E-04 -.749E-03 0.521E+02 -.293E+02 0.176E+03 -.744E+02 0.404E+02 -.148E+03 0.222E+02 -.111E+02 -.284E+02 0.920E-04 0.136E-03 -.125E-03 -.470E+02 -.155E+02 0.499E+03 0.330E+02 0.315E+01 -.471E+03 0.139E+02 0.124E+02 -.280E+02 0.151E-03 0.429E-04 -.391E-03 0.521E+02 -.293E+02 0.176E+03 -.744E+02 0.404E+02 -.148E+03 0.222E+02 -.111E+02 -.284E+02 0.920E-04 0.136E-03 -.125E-03 -.470E+02 -.155E+02 0.499E+03 0.330E+02 0.315E+01 -.471E+03 0.139E+02 0.124E+02 -.280E+02 0.151E-03 0.429E-04 -.391E-03 -.587E+01 -.136E+00 -.808E+03 -.112E+02 0.306E+01 0.836E+03 0.171E+02 -.290E+01 -.281E+02 -.191E-03 -.233E-04 -.611E-03 0.479E+02 -.964E+01 -.110E+04 -.663E+02 0.250E+02 0.113E+04 0.185E+02 -.154E+02 -.310E+02 -.101E-03 0.614E-04 -.115E-02 -.587E+01 -.136E+00 -.808E+03 -.112E+02 0.306E+01 0.836E+03 0.171E+02 -.290E+01 -.281E+02 -.191E-03 -.233E-04 -.611E-03 0.479E+02 -.964E+01 -.110E+04 -.663E+02 0.250E+02 0.113E+04 0.185E+02 -.154E+02 -.310E+02 -.101E-03 0.614E-04 -.115E-02 -.109E+01 -.284E+01 -.745E+03 0.184E+02 0.633E+01 0.772E+03 -.174E+02 -.340E+01 -.268E+02 0.337E-04 -.105E-03 -.665E-03 -.353E+02 0.140E+02 -.110E+04 0.563E+02 0.551E+01 0.113E+04 -.211E+02 -.196E+02 -.259E+02 -.659E-04 0.104E-03 -.117E-02 -.109E+01 -.284E+01 -.745E+03 0.184E+02 0.633E+01 0.772E+03 -.174E+02 -.340E+01 -.268E+02 0.337E-04 -.105E-03 -.665E-03 -.353E+02 0.140E+02 -.110E+04 0.563E+02 0.551E+01 0.113E+04 -.211E+02 -.196E+02 -.259E+02 -.659E-04 0.104E-03 -.117E-02 -.584E+02 -.165E+01 -.114E+04 0.975E+02 -.116E+02 0.113E+04 -.393E+02 0.134E+02 0.102E+02 -.442E-04 -.112E-03 -.168E-02 0.736E+01 -.829E+01 -.414E+03 -.627E+01 0.222E+02 0.440E+03 -.108E+01 -.139E+02 -.262E+02 -.165E-04 0.614E-04 -.440E-03 -.584E+02 -.165E+01 -.114E+04 0.975E+02 -.116E+02 0.113E+04 -.393E+02 0.134E+02 0.102E+02 -.442E-04 -.112E-03 -.168E-02 0.736E+01 -.829E+01 -.414E+03 -.627E+01 0.222E+02 0.440E+03 -.108E+01 -.139E+02 -.262E+02 -.165E-04 0.614E-04 -.440E-03 0.724E+01 -.580E+02 -.216E+02 -.889E+01 0.647E+02 0.262E+02 0.166E+01 -.675E+01 -.462E+01 -.150E-05 0.207E-05 -.689E-04 -.275E+01 0.172E+02 0.173E+03 0.504E+01 -.209E+02 -.177E+03 -.230E+01 0.361E+01 0.415E+01 0.235E-04 -.502E-04 -.231E-03 0.724E+01 -.580E+02 -.216E+02 -.889E+01 0.647E+02 0.262E+02 0.166E+01 -.675E+01 -.462E+01 -.150E-05 0.207E-05 -.689E-04 -.275E+01 0.172E+02 0.173E+03 0.504E+01 -.209E+02 -.177E+03 -.230E+01 0.361E+01 0.415E+01 0.235E-04 -.502E-04 -.231E-03 -.482E+02 0.261E+02 -.656E+01 0.542E+02 -.304E+02 0.100E+02 -.610E+01 0.428E+01 -.341E+01 -.180E-04 -.225E-05 -.678E-04 0.321E+02 -.171E+02 0.171E+03 -.364E+02 0.211E+02 -.175E+03 0.434E+01 -.393E+01 0.442E+01 -.226E-04 0.151E-04 -.179E-03 -.482E+02 0.261E+02 -.656E+01 0.542E+02 -.304E+02 0.100E+02 -.610E+01 0.428E+01 -.341E+01 -.180E-04 -.225E-05 -.678E-04 0.321E+02 -.171E+02 0.171E+03 -.364E+02 0.211E+02 -.175E+03 0.434E+01 -.393E+01 0.442E+01 -.226E-04 0.151E-04 -.179E-03 0.556E+02 0.342E+02 0.855E+02 -.612E+02 -.371E+02 -.906E+02 0.564E+01 0.292E+01 0.514E+01 0.230E-04 -.461E-05 -.581E-04 -.366E+02 -.232E+02 0.112E+03 0.430E+02 0.272E+02 -.111E+03 -.634E+01 -.394E+01 -.885E+00 -.479E-04 -.173E-04 -.126E-03 0.556E+02 0.342E+02 0.855E+02 -.612E+02 -.371E+02 -.906E+02 0.564E+01 0.292E+01 0.514E+01 0.230E-04 -.461E-05 -.581E-04 -.366E+02 -.232E+02 0.112E+03 0.430E+02 0.272E+02 -.111E+03 -.634E+01 -.394E+01 -.885E+00 -.479E-04 -.173E-04 -.126E-03 0.191E+02 -.619E+02 0.598E+01 -.212E+02 0.698E+02 -.473E+01 0.212E+01 -.784E+01 -.123E+01 0.815E-05 0.611E-05 -.788E-04 -.134E+02 0.282E+02 0.192E+03 0.145E+02 -.343E+02 -.196E+03 -.110E+01 0.601E+01 0.439E+01 -.969E-05 0.136E-04 -.152E-03 0.191E+02 -.619E+02 0.598E+01 -.212E+02 0.698E+02 -.473E+01 0.212E+01 -.784E+01 -.123E+01 0.815E-05 0.611E-05 -.788E-04 -.134E+02 0.282E+02 0.192E+03 0.145E+02 -.343E+02 -.196E+03 -.110E+01 0.601E+01 0.439E+01 -.969E-05 0.136E-04 -.152E-03 -.720E+02 -.116E+02 0.663E+02 0.797E+02 0.120E+02 -.686E+02 -.767E+01 -.485E+00 0.232E+01 -.250E-04 -.269E-05 -.379E-04 0.140E+01 -.548E+01 0.158E+03 -.472E+01 0.608E+01 -.163E+03 0.331E+01 -.627E+00 0.469E+01 0.256E-04 -.352E-05 -.104E-03 -.720E+02 -.116E+02 0.663E+02 0.797E+02 0.120E+02 -.686E+02 -.767E+01 -.485E+00 0.232E+01 -.250E-04 -.269E-05 -.379E-04 0.140E+01 -.548E+01 0.158E+03 -.472E+01 0.608E+01 -.163E+03 0.331E+01 -.627E+00 0.469E+01 0.256E-04 -.352E-05 -.104E-03 0.261E+02 0.237E+02 0.772E+02 -.281E+02 -.273E+02 -.806E+02 0.200E+01 0.362E+01 0.343E+01 0.166E-04 0.543E-04 -.117E-04 -.601E+02 -.322E+02 0.114E+03 0.671E+02 0.359E+02 -.116E+03 -.696E+01 -.360E+01 0.187E+01 -.171E-04 -.957E-05 -.855E-04 0.261E+02 0.237E+02 0.772E+02 -.281E+02 -.273E+02 -.806E+02 0.200E+01 0.362E+01 0.343E+01 0.166E-04 0.543E-04 -.117E-04 -.601E+02 -.322E+02 0.114E+03 0.671E+02 0.359E+02 -.116E+03 -.696E+01 -.360E+01 0.187E+01 -.171E-04 -.957E-05 -.855E-04 0.492E+00 -.183E+02 -.522E+02 -.150E+01 0.223E+02 0.470E+02 0.102E+01 -.410E+01 0.529E+01 -.117E-04 -.128E-04 -.695E-04 0.227E+02 0.590E+02 -.137E+03 -.234E+02 -.659E+02 0.134E+03 0.749E+00 0.688E+01 0.319E+01 0.746E-05 0.376E-04 -.154E-03 0.492E+00 -.183E+02 -.522E+02 -.150E+01 0.223E+02 0.470E+02 0.102E+01 -.410E+01 0.529E+01 -.117E-04 -.128E-04 -.695E-04 0.227E+02 0.590E+02 -.137E+03 -.234E+02 -.659E+02 0.134E+03 0.749E+00 0.688E+01 0.319E+01 0.746E-05 0.376E-04 -.154E-03 -.491E+02 0.167E+02 -.108E+03 0.553E+02 -.209E+02 0.106E+03 -.610E+01 0.419E+01 0.167E+01 -.311E-04 0.421E-05 -.104E-03 -.450E+02 -.203E+02 -.148E+03 0.510E+02 0.227E+02 0.145E+03 -.605E+01 -.236E+01 0.317E+01 -.897E-05 0.246E-05 -.170E-03 -.491E+02 0.167E+02 -.108E+03 0.553E+02 -.209E+02 0.106E+03 -.610E+01 0.419E+01 0.167E+01 -.311E-04 0.421E-05 -.104E-03 -.450E+02 -.203E+02 -.148E+03 0.510E+02 0.227E+02 0.145E+03 -.605E+01 -.236E+01 0.317E+01 -.897E-05 0.246E-05 -.170E-03 0.481E+02 0.155E+02 -.103E+03 -.543E+02 -.197E+02 0.102E+03 0.616E+01 0.417E+01 0.134E+01 -.149E-04 -.260E-04 -.108E-03 0.508E+02 -.164E+02 -.148E+03 -.572E+02 0.185E+02 0.145E+03 0.637E+01 -.210E+01 0.342E+01 0.160E-04 -.128E-04 -.173E-03 0.481E+02 0.155E+02 -.103E+03 -.543E+02 -.197E+02 0.102E+03 0.616E+01 0.417E+01 0.134E+01 -.149E-04 -.260E-04 -.108E-03 0.508E+02 -.164E+02 -.148E+03 -.572E+02 0.185E+02 0.145E+03 0.637E+01 -.210E+01 0.342E+01 0.160E-04 -.128E-04 -.173E-03 -.296E+01 -.140E+02 -.379E+02 0.415E+01 0.178E+02 0.324E+02 -.118E+01 -.376E+01 0.551E+01 0.169E-04 0.134E-04 -.104E-03 -.137E+02 0.696E+02 -.164E+03 0.140E+02 -.772E+02 0.162E+03 -.244E+00 0.765E+01 0.164E+01 -.256E-04 0.144E-04 -.202E-03 -.296E+01 -.140E+02 -.379E+02 0.415E+01 0.178E+02 0.324E+02 -.118E+01 -.376E+01 0.551E+01 0.169E-04 0.134E-04 -.104E-03 -.137E+02 0.696E+02 -.164E+03 0.140E+02 -.772E+02 0.162E+03 -.244E+00 0.765E+01 0.164E+01 -.256E-04 0.144E-04 -.202E-03 0.253E+02 -.726E+02 -.182E+03 -.282E+02 0.800E+02 0.181E+03 0.296E+01 -.753E+01 0.126E+01 0.125E-04 -.287E-04 -.288E-03 0.399E+02 0.101E+02 -.981E+00 -.465E+02 -.116E+02 -.345E+01 0.660E+01 0.145E+01 0.441E+01 -.670E-06 -.194E-06 -.795E-04 0.253E+02 -.726E+02 -.182E+03 -.282E+02 0.800E+02 0.181E+03 0.296E+01 -.753E+01 0.126E+01 0.125E-04 -.287E-04 -.288E-03 0.399E+02 0.101E+02 -.981E+00 -.465E+02 -.116E+02 -.345E+01 0.660E+01 0.145E+01 0.441E+01 -.670E-06 -.194E-06 -.795E-04 0.537E+02 0.355E+02 -.240E+03 -.589E+02 -.395E+02 0.245E+03 0.537E+01 0.401E+01 -.496E+01 0.169E-04 0.133E-04 -.360E-03 -.324E+02 0.189E+02 -.107E+02 0.386E+02 -.214E+02 0.688E+01 -.629E+01 0.252E+01 0.381E+01 0.596E-05 0.867E-05 -.928E-04 0.537E+02 0.355E+02 -.240E+03 -.589E+02 -.395E+02 0.245E+03 0.537E+01 0.401E+01 -.496E+01 0.169E-04 0.133E-04 -.360E-03 -.324E+02 0.189E+02 -.107E+02 0.386E+02 -.214E+02 0.688E+01 -.629E+01 0.252E+01 0.381E+01 0.596E-05 0.867E-05 -.928E-04 ----------------------------------------------------------------------------------------------- -.544E+00 0.129E+02 0.195E+03 -.234E-12 0.412E-12 -.300E-11 0.544E+00 -.129E+02 -.195E+03 -.724E-03 0.714E-03 -.384E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02844 -0.19275 15.18587 -0.096202 0.007408 0.019730 3.57680 4.75755 15.18587 -0.096202 0.007408 0.019730 6.77011 9.18483 21.23170 -0.021000 -0.011755 -0.018061 3.16488 4.23453 21.23170 -0.021000 -0.011755 -0.018061 3.16478 8.15613 18.99080 0.004752 -0.026557 0.003910 4.09426 1.41817 12.83316 -0.075748 -0.003223 -0.170826 6.77001 3.20584 18.99080 0.004752 -0.026557 0.003910 0.48903 6.36846 12.83316 -0.075748 -0.003223 -0.170826 0.80002 2.38996 18.85789 -0.068899 0.013865 0.030979 6.62312 7.18782 12.25157 0.036497 -0.113517 -0.007996 4.40526 7.34025 18.85789 -0.068899 0.013865 0.030979 3.01789 2.23752 12.25157 0.036497 -0.113517 -0.007996 3.13543 8.65747 20.48138 0.004947 -0.006106 0.044154 4.30016 0.13260 12.17893 0.083855 -0.145854 0.028089 6.74066 3.70717 20.48138 0.004947 -0.006106 0.044154 0.69493 5.08289 12.17893 0.083855 -0.145854 0.028089 3.17736 9.34178 18.16826 0.009590 0.075845 -0.040528 3.70275 1.09979 14.30203 0.015283 -0.031953 0.185833 6.78260 4.39149 18.16826 0.009590 0.075845 -0.040528 0.09751 6.05009 14.30203 0.015283 -0.031953 0.185833 1.97922 7.28974 18.79026 0.076978 0.015699 0.027102 5.35975 2.23235 12.87819 0.096816 0.001224 0.063780 5.58445 2.33945 18.79026 0.076978 0.015699 0.027102 1.75452 7.18265 12.87819 0.096816 0.001224 0.063780 1.27948 0.63299 16.62806 -0.053250 0.001752 -0.018247 5.69432 8.66108 14.09870 -0.048637 0.146272 0.051833 4.88471 5.58328 16.62806 -0.053250 0.001752 -0.018247 2.08908 3.71079 14.09870 -0.048637 0.146272 0.051833 1.91320 4.95003 16.55039 -0.041310 -0.054994 -0.103753 5.03977 4.65276 13.87271 0.013486 0.022017 -0.023004 5.51843 -0.00027 16.55039 -0.041310 -0.054994 -0.103753 1.43454 9.60306 13.87271 0.013486 0.022017 -0.023004 0.71825 7.80919 15.99396 -0.053309 -0.012965 -0.052309 6.92615 1.88147 14.82287 -0.070655 0.012640 -0.053349 4.32349 2.85889 15.99396 -0.053309 -0.012965 -0.052309 3.32092 6.83176 14.82287 -0.070655 0.012640 -0.053349 1.13286 0.61007 20.74494 -0.008743 0.013732 0.006233 1.05676 7.82498 21.91322 -0.004521 -0.046103 -0.006381 4.73810 5.56037 20.74494 -0.008743 0.013732 0.006233 4.66200 2.87468 21.91322 -0.004521 -0.046103 -0.006381 1.56736 5.48262 20.57749 0.001890 0.074968 -0.088442 1.64884 3.01453 22.04212 -0.048324 -0.095053 -0.066519 5.17260 0.53232 20.57749 0.001890 0.074968 -0.088442 5.25408 7.96483 22.04212 -0.048324 -0.095053 -0.066519 2.90819 5.32789 23.07929 -0.119709 0.151176 -0.005862 3.22513 3.39937 19.39796 0.020146 -0.015181 0.000733 6.51343 0.37759 23.07929 -0.119709 0.151176 -0.005862 6.83037 8.34967 19.39796 0.020146 -0.015181 0.000733 1.10048 1.41245 17.18329 -0.011832 -0.054417 -0.047014 6.10169 8.03889 13.38080 -0.002764 -0.053300 -0.029429 4.70572 6.36275 17.18329 -0.011832 -0.054417 -0.047014 2.49646 3.08860 13.38080 -0.002764 -0.053300 -0.029429 2.00460 0.13593 17.05643 -0.034592 0.024804 0.044623 5.10743 9.20588 13.49552 0.013417 0.082086 -0.087567 5.60983 5.08623 17.05643 -0.034592 0.024804 0.044623 1.50220 4.25559 13.49552 0.013417 0.082086 -0.087567 1.22365 4.61540 15.93426 0.046143 0.050975 0.032702 5.88676 5.16114 13.98339 0.037234 0.040936 0.030937 4.82889 9.56570 15.93426 0.046143 0.050975 0.032702 2.28152 0.21085 13.98339 0.037234 0.040936 0.030937 1.64898 5.88400 16.68489 0.004279 0.052594 0.001037 5.20077 3.85185 13.30325 0.009736 -0.038065 -0.052825 5.25421 0.93371 16.68489 0.004279 0.052594 0.001037 1.59553 8.80215 13.30325 0.009736 -0.038065 -0.052825 1.65734 7.86545 15.70499 -0.007542 0.010433 0.014592 6.33010 2.00124 13.97942 -0.025863 -0.031301 0.038271 5.26258 2.91516 15.70499 -0.007542 0.010433 0.014592 2.72487 6.95154 13.97942 -0.025863 -0.031301 0.038271 0.36384 7.10051 15.30135 0.008691 0.048322 0.045896 0.56328 2.32028 14.58519 0.072907 0.050283 0.004958 3.96907 2.15022 15.30135 0.008691 0.048322 0.045896 4.16851 7.27058 14.58519 0.072907 0.050283 0.004958 0.98581 1.22420 19.94789 0.001058 -0.035712 0.042453 0.96619 6.93091 21.48570 -0.018400 0.021918 0.026852 4.59105 6.17450 19.94789 0.001058 -0.035712 0.042453 4.57142 1.98061 21.48570 -0.018400 0.021918 0.026852 1.93002 0.06133 20.51478 -0.007565 -0.010627 0.040803 1.89298 8.14347 21.45816 -0.011653 0.012041 0.016133 5.53525 5.01163 20.51478 -0.007565 -0.010627 0.040803 5.49821 3.19317 21.45816 -0.011653 0.012041 0.016133 0.76060 4.93241 20.39020 0.006639 0.002018 0.021774 0.80791 3.28284 21.57884 0.004693 -0.024911 -0.040035 4.36583 -0.01788 20.39020 0.006639 0.002018 0.021774 4.41315 8.23313 21.57884 0.004693 -0.024911 -0.040035 1.73614 6.04996 19.75089 0.023624 -0.022703 0.085453 1.67400 2.04919 21.82203 0.037350 0.027781 -0.004025 5.34137 1.09966 19.75089 0.023624 -0.022703 0.085453 5.27924 6.99948 21.82203 0.037350 0.027781 -0.004025 2.53348 6.22302 22.93466 0.069133 -0.123799 0.059657 2.42595 3.21577 18.85467 0.006544 0.013265 0.016938 6.13872 1.27273 22.93466 0.069133 -0.123799 0.059657 6.03119 8.16607 18.85467 0.006544 0.013265 0.016938 -1.34427 -0.07116 23.65660 0.152871 -0.049693 -0.052367 0.41898 8.02319 18.91153 -0.028040 0.033733 -0.016917 2.26097 4.87913 23.65660 0.152871 -0.049693 -0.052367 4.02421 3.07290 18.91153 -0.028040 0.033733 -0.016917 ----------------------------------------------------------------------------------- total drift: -0.000764 0.000569 0.004233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9516099180 eV energy without entropy= -504.9516099180 energy(sigma->0) = -504.95160992 d Force = 0.7458336E-02[-0.839E-03, 0.158E-01] d Energy = 0.7590352E-02-0.132E-03 d Force =-0.1047180E+03[-0.104E+03,-0.105E+03] d Ewald =-0.1047175E+03-0.558E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8251462E-02 (-0.7068330E+00) number of electron 320.0000015 magnetization augmentation part 24.2846439 magnetization free energy = -0.499514036515E+03 energy without entropy= -0.499514036515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1511283E-01 (-0.1662524E-01) number of electron 320.0000015 magnetization augmentation part 24.2853561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 0.8801 free energy = -0.499529149347E+03 energy without entropy= -0.499529149347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8754725E-03 (-0.3658158E-03) number of electron 320.0000015 magnetization augmentation part 24.2850568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 0.9217 1.9619 free energy = -0.499528273875E+03 energy without entropy= -0.499528273875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2119064E-03 (-0.4263862E-03) number of electron 320.0000015 magnetization augmentation part 24.2853334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.1187 0.8855 0.8855 free energy = -0.499528061968E+03 energy without entropy= -0.499528061968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8008503E-04 (-0.8818235E-04) number of electron 320.0000015 magnetization augmentation part 24.2845824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 2.3841 0.8385 0.9884 0.9884 free energy = -0.499527981883E+03 energy without entropy= -0.499527981883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1557448E-05 (-0.1516457E-04) number of electron 320.0000015 magnetization augmentation part 24.2848799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.4302 1.1133 1.1133 0.9050 0.9050 free energy = -0.499527980326E+03 energy without entropy= -0.499527980326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 465( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2372035E-06 (-0.1189285E-05) number of electron 320.0000015 magnetization augmentation part 24.2848799 magnetization free energy = -0.499527980563E+03 energy without entropy= -0.499527980563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6893 2 -41.6893 3 -44.7794 4 -44.7794 5-100.1423 6 -96.4302 7-100.1423 8 -96.4302 9 -79.9112 10 -75.9737 11 -79.9112 12 -75.9737 13 -80.2415 14 -75.8756 15 -80.2415 16 -75.8756 17 -79.4648 18 -76.4198 19 -79.4648 20 -76.4198 21 -79.8529 22 -76.3011 23 -79.8529 24 -76.3011 25 -78.4789 26 -77.0144 27 -78.4789 28 -77.0144 29 -78.5666 30 -76.8574 31 -78.5666 32 -76.8574 33 -77.5451 34 -77.4042 35 -77.5451 36 -77.4042 37 -80.8121 38 -80.7522 39 -80.8121 40 -80.7522 41 -80.7456 42 -80.7967 43 -80.7456 44 -80.7967 45 -81.4303 46 -79.9877 47 -81.4303 48 -79.9877 49 -42.4689 50 -39.6339 51 -42.4689 52 -39.6339 53 -42.2200 54 -40.1698 55 -42.2200 56 -40.1698 57 -42.1524 58 -40.1946 59 -42.1524 60 -40.1946 61 -42.2565 62 -40.0826 63 -42.2565 64 -40.0826 65 -41.4963 66 -39.8910 67 -41.4963 68 -39.8910 69 -39.9750 70 -41.1067 71 -39.9750 72 -41.1067 73 -43.6436 74 -44.2499 75 -43.6436 76 -44.2499 77 -44.2402 78 -44.0673 79 -44.2402 80 -44.0673 81 -44.1806 82 -44.2272 83 -44.1806 84 -44.2272 85 -43.5743 86 -44.3116 87 -43.5743 88 -44.3116 89 -45.1505 90 -43.4326 91 -45.1505 92 -43.4326 93 -45.2277 94 -43.2711 95 -45.2277 96 -43.2711 E-fermi : -2.0922 XC(G=0): -4.1950 alpha+bet : -3.1374 Fermi energy: -2.0922042764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6075 2.00000 2 -28.5890 2.00000 3 -26.1607 2.00000 4 -26.1360 2.00000 5 -25.7610 2.00000 6 -25.6766 2.00000 7 -25.5951 2.00000 8 -25.5188 2.00000 9 -25.5152 2.00000 10 -25.3006 2.00000 11 -25.1631 2.00000 12 -25.1371 2.00000 13 -24.9098 2.00000 14 -24.8860 2.00000 15 -24.6958 2.00000 16 -24.6898 2.00000 17 -24.4671 2.00000 18 -24.4438 2.00000 19 -24.4217 2.00000 20 -24.3982 2.00000 21 -24.1965 2.00000 22 -24.1052 2.00000 23 -23.3238 2.00000 24 -23.3022 2.00000 25 -23.2027 2.00000 26 -23.1998 2.00000 27 -22.2239 2.00000 28 -22.2203 2.00000 29 -21.9639 2.00000 30 -21.9638 2.00000 31 -21.7099 2.00000 32 -21.5719 2.00000 33 -21.5554 2.00000 34 -21.4487 2.00000 35 -20.8416 2.00000 36 -20.6801 2.00000 37 -20.6607 2.00000 38 -20.5889 2.00000 39 -20.4795 2.00000 40 -20.4432 2.00000 41 -14.9024 2.00000 42 -14.5392 2.00000 43 -13.9834 2.00000 44 -13.8684 2.00000 45 -13.8102 2.00000 46 -13.7719 2.00000 47 -13.5382 2.00000 48 -13.2735 2.00000 49 -12.9862 2.00000 50 -12.9232 2.00000 51 -12.8729 2.00000 52 -12.8611 2.00000 53 -12.6769 2.00000 54 -12.6662 2.00000 55 -12.0571 2.00000 56 -11.9119 2.00000 57 -11.8895 2.00000 58 -11.7038 2.00000 59 -11.6658 2.00000 60 -11.2904 2.00000 61 -11.1930 2.00000 62 -11.1763 2.00000 63 -11.1704 2.00000 64 -10.9948 2.00000 65 -10.9428 2.00000 66 -10.9138 2.00000 67 -10.7852 2.00000 68 -10.6752 2.00000 69 -10.5766 2.00000 70 -10.5556 2.00000 71 -10.4132 2.00000 72 -10.4037 2.00000 73 -10.3334 2.00000 74 -10.2017 2.00000 75 -10.1891 2.00000 76 -10.1124 2.00000 77 -10.0364 2.00000 78 -9.8605 2.00000 79 -9.8466 2.00000 80 -9.8340 2.00000 81 -9.7466 2.00000 82 -9.7253 2.00000 83 -9.4842 2.00000 84 -9.3547 2.00000 85 -9.1501 2.00000 86 -8.9115 2.00000 87 -8.8888 2.00000 88 -8.6792 2.00000 89 -8.5912 2.00000 90 -8.5307 2.00000 91 -8.4965 2.00000 92 -8.4538 2.00000 93 -8.3970 2.00000 94 -8.3793 2.00000 95 -8.2850 2.00000 96 -8.2654 2.00000 97 -8.2552 2.00000 98 -8.1670 2.00000 99 -8.0622 2.00000 100 -8.0395 2.00000 101 -8.0387 2.00000 102 -7.9949 2.00000 103 -7.9700 2.00000 104 -7.9297 2.00000 105 -7.8936 2.00000 106 -7.8872 2.00000 107 -7.8205 2.00000 108 -7.7993 2.00000 109 -7.7542 2.00000 110 -7.6606 2.00000 111 -7.6341 2.00000 112 -7.6246 2.00000 113 -7.5604 2.00000 114 -7.5034 2.00000 115 -7.3321 2.00000 116 -7.3105 2.00000 117 -7.0970 2.00000 118 -6.9580 2.00000 119 -6.9568 2.00000 120 -6.8327 2.00000 121 -6.8038 2.00000 122 -6.7562 2.00000 123 -6.7205 2.00000 124 -6.6706 2.00000 125 -6.4711 2.00000 126 -6.4575 2.00000 127 -6.3316 2.00000 128 -6.2981 2.00000 129 -6.2772 2.00000 130 -6.2468 2.00000 131 -6.1072 2.00000 132 -6.0536 2.00000 133 -5.5178 2.00000 134 -5.4441 2.00000 135 -5.3393 2.00000 136 -5.2500 2.00000 137 -5.2148 2.00000 138 -5.1149 2.00000 139 -5.0274 2.00000 140 -4.7938 2.00000 141 -4.7144 2.00000 142 -4.6897 2.00000 143 -4.5281 2.00000 144 -4.4941 2.00000 145 -4.4361 2.00000 146 -4.3986 2.00000 147 -4.1981 2.00000 148 -4.1944 2.00000 149 -4.1678 2.00000 150 -4.1327 2.00000 151 -4.0476 2.00000 152 -4.0298 2.00000 153 -3.7384 2.00000 154 -3.6514 2.00000 155 -2.7397 2.00000 156 -2.6988 2.00000 157 -2.6154 2.00000 158 -2.5060 2.00000 159 -2.3628 2.00000 160 -2.3514 2.00000 161 -1.3557 0.00000 162 -0.0040 0.00000 163 0.1976 0.00000 164 0.5661 0.00000 165 1.1723 0.00000 166 1.4375 0.00000 167 1.8775 0.00000 168 1.8776 0.00000 169 1.9673 0.00000 170 2.0714 0.00000 171 2.1082 0.00000 172 2.3786 0.00000 173 2.4669 0.00000 174 2.5019 0.00000 175 2.6324 0.00000 176 2.8020 0.00000 177 2.8890 0.00000 178 2.9127 0.00000 179 2.9851 0.00000 180 3.0475 0.00000 181 3.1260 0.00000 182 3.2221 0.00000 183 3.2640 0.00000 184 3.3590 0.00000 185 3.4126 0.00000 186 3.5711 0.00000 187 3.6405 0.00000 188 3.8096 0.00000 189 3.8662 0.00000 190 3.8860 0.00000 191 3.9667 0.00000 192 4.0454 0.00000 193 4.1036 0.00000 194 4.1625 0.00000 195 4.2388 0.00000 196 4.2570 0.00000 197 4.3282 0.00000 198 4.4611 0.00000 199 4.5070 0.00000 200 4.5728 0.00000 201 4.8505 0.00000 202 4.9915 0.00000 203 5.0886 0.00000 204 5.1208 0.00000 205 5.1368 0.00000 206 5.1965 0.00000 207 5.2724 0.00000 208 5.3108 0.00000 209 5.3826 0.00000 210 5.3853 0.00000 211 5.3917 0.00000 212 5.4823 0.00000 213 5.5231 0.00000 214 5.5476 0.00000 215 5.6375 0.00000 216 5.6455 0.00000 217 5.6720 0.00000 218 5.7819 0.00000 219 5.7968 0.00000 220 5.7988 0.00000 221 5.8251 0.00000 222 5.9158 0.00000 223 6.0289 0.00000 224 6.0661 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6008 2.00000 2 -28.5916 2.00000 3 -26.1531 2.00000 4 -26.1407 2.00000 5 -25.7481 2.00000 6 -25.7091 2.00000 7 -25.5718 2.00000 8 -25.5331 2.00000 9 -25.4694 2.00000 10 -25.3609 2.00000 11 -25.1662 2.00000 12 -25.1526 2.00000 13 -24.9032 2.00000 14 -24.8913 2.00000 15 -24.7470 2.00000 16 -24.7350 2.00000 17 -24.5106 2.00000 18 -24.4943 2.00000 19 -24.3013 2.00000 20 -24.2818 2.00000 21 -24.1777 2.00000 22 -24.1141 2.00000 23 -23.3189 2.00000 24 -23.3080 2.00000 25 -23.2025 2.00000 26 -23.2010 2.00000 27 -22.2192 2.00000 28 -22.2179 2.00000 29 -21.9964 2.00000 30 -21.9932 2.00000 31 -21.6674 2.00000 32 -21.5891 2.00000 33 -21.5152 2.00000 34 -21.4566 2.00000 35 -20.7952 2.00000 36 -20.7119 2.00000 37 -20.6473 2.00000 38 -20.6123 2.00000 39 -20.4741 2.00000 40 -20.4569 2.00000 41 -14.8716 2.00000 42 -14.7055 2.00000 43 -13.9755 2.00000 44 -13.9067 2.00000 45 -13.8100 2.00000 46 -13.7890 2.00000 47 -13.4088 2.00000 48 -13.3217 2.00000 49 -13.1537 2.00000 50 -13.1365 2.00000 51 -12.8752 2.00000 52 -12.8504 2.00000 53 -12.6115 2.00000 54 -12.5523 2.00000 55 -11.9990 2.00000 56 -11.9890 2.00000 57 -11.6664 2.00000 58 -11.5718 2.00000 59 -11.5607 2.00000 60 -11.3394 2.00000 61 -11.2049 2.00000 62 -11.1791 2.00000 63 -11.1182 2.00000 64 -11.0319 2.00000 65 -10.9310 2.00000 66 -10.9232 2.00000 67 -10.8139 2.00000 68 -10.6786 2.00000 69 -10.5253 2.00000 70 -10.5204 2.00000 71 -10.3480 2.00000 72 -10.3254 2.00000 73 -10.2253 2.00000 74 -10.1817 2.00000 75 -10.1785 2.00000 76 -10.1588 2.00000 77 -10.1068 2.00000 78 -10.0317 2.00000 79 -9.8165 2.00000 80 -9.7918 2.00000 81 -9.7378 2.00000 82 -9.6828 2.00000 83 -9.4422 2.00000 84 -9.3919 2.00000 85 -9.1311 2.00000 86 -8.9983 2.00000 87 -8.8562 2.00000 88 -8.7338 2.00000 89 -8.6253 2.00000 90 -8.5581 2.00000 91 -8.4296 2.00000 92 -8.3920 2.00000 93 -8.3903 2.00000 94 -8.3531 2.00000 95 -8.2777 2.00000 96 -8.2703 2.00000 97 -8.2185 2.00000 98 -8.1537 2.00000 99 -8.0985 2.00000 100 -8.0940 2.00000 101 -8.0812 2.00000 102 -8.0388 2.00000 103 -8.0300 2.00000 104 -7.9982 2.00000 105 -7.9195 2.00000 106 -7.8459 2.00000 107 -7.8137 2.00000 108 -7.7419 2.00000 109 -7.6913 2.00000 110 -7.6768 2.00000 111 -7.6619 2.00000 112 -7.6447 2.00000 113 -7.5747 2.00000 114 -7.5558 2.00000 115 -7.4457 2.00000 116 -7.3846 2.00000 117 -7.0254 2.00000 118 -7.0108 2.00000 119 -6.8887 2.00000 120 -6.8186 2.00000 121 -6.8026 2.00000 122 -6.7734 2.00000 123 -6.6504 2.00000 124 -6.6100 2.00000 125 -6.4708 2.00000 126 -6.4677 2.00000 127 -6.3928 2.00000 128 -6.3453 2.00000 129 -6.2654 2.00000 130 -6.2441 2.00000 131 -6.1602 2.00000 132 -6.1399 2.00000 133 -5.5355 2.00000 134 -5.4911 2.00000 135 -5.3249 2.00000 136 -5.2621 2.00000 137 -5.1468 2.00000 138 -5.1041 2.00000 139 -4.9648 2.00000 140 -4.8642 2.00000 141 -4.7089 2.00000 142 -4.6961 2.00000 143 -4.5381 2.00000 144 -4.5322 2.00000 145 -4.4421 2.00000 146 -4.4257 2.00000 147 -4.2353 2.00000 148 -4.2254 2.00000 149 -4.1313 2.00000 150 -4.0677 2.00000 151 -4.0602 2.00000 152 -4.0380 2.00000 153 -3.7123 2.00000 154 -3.6665 2.00000 155 -2.7205 2.00000 156 -2.7018 2.00000 157 -2.5878 2.00000 158 -2.5324 2.00000 159 -2.3655 2.00000 160 -2.3585 2.00000 161 -0.9609 0.00000 162 -0.1464 0.00000 163 0.5279 0.00000 164 0.6172 0.00000 165 0.9291 0.00000 166 1.3764 0.00000 167 1.6143 0.00000 168 1.7288 0.00000 169 1.9270 0.00000 170 2.1489 0.00000 171 2.2182 0.00000 172 2.3858 0.00000 173 2.5271 0.00000 174 2.6027 0.00000 175 2.6208 0.00000 176 2.7073 0.00000 177 2.8605 0.00000 178 2.9703 0.00000 179 3.0726 0.00000 180 3.1062 0.00000 181 3.1370 0.00000 182 3.1771 0.00000 183 3.3358 0.00000 184 3.4093 0.00000 185 3.4292 0.00000 186 3.5617 0.00000 187 3.5991 0.00000 188 3.6429 0.00000 189 3.7660 0.00000 190 3.9216 0.00000 191 4.0772 0.00000 192 4.1526 0.00000 193 4.2463 0.00000 194 4.3132 0.00000 195 4.3278 0.00000 196 4.4426 0.00000 197 4.4935 0.00000 198 4.5016 0.00000 199 4.6273 0.00000 200 4.6549 0.00000 201 4.7298 0.00000 202 4.8546 0.00000 203 4.8930 0.00000 204 5.0023 0.00000 205 5.0078 0.00000 206 5.1611 0.00000 207 5.1788 0.00000 208 5.2406 0.00000 209 5.2652 0.00000 210 5.3217 0.00000 211 5.3477 0.00000 212 5.4085 0.00000 213 5.4864 0.00000 214 5.5902 0.00000 215 5.6498 0.00000 216 5.6599 0.00000 217 5.7653 0.00000 218 5.7961 0.00000 219 5.8159 0.00000 220 5.8758 0.00000 221 5.9170 0.00000 222 5.9296 0.00000 223 5.9743 0.00000 224 6.0363 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5983 2.00000 2 -28.5983 2.00000 3 -26.1475 2.00000 4 -26.1475 2.00000 5 -25.7191 2.00000 6 -25.7191 2.00000 7 -25.6116 2.00000 8 -25.6116 2.00000 9 -25.3171 2.00000 10 -25.3171 2.00000 11 -25.1919 2.00000 12 -25.1919 2.00000 13 -24.8980 2.00000 14 -24.8980 2.00000 15 -24.6916 2.00000 16 -24.6916 2.00000 17 -24.4545 2.00000 18 -24.4545 2.00000 19 -24.4095 2.00000 20 -24.4095 2.00000 21 -24.1480 2.00000 22 -24.1480 2.00000 23 -23.3128 2.00000 24 -23.3128 2.00000 25 -23.2019 2.00000 26 -23.2019 2.00000 27 -22.2220 2.00000 28 -22.2220 2.00000 29 -21.9642 2.00000 30 -21.9642 2.00000 31 -21.6371 2.00000 32 -21.6371 2.00000 33 -21.5155 2.00000 34 -21.5155 2.00000 35 -20.7555 2.00000 36 -20.7555 2.00000 37 -20.6172 2.00000 38 -20.6172 2.00000 39 -20.4643 2.00000 40 -20.4643 2.00000 41 -14.7667 2.00000 42 -14.7667 2.00000 43 -13.8643 2.00000 44 -13.8643 2.00000 45 -13.6875 2.00000 46 -13.6875 2.00000 47 -13.5374 2.00000 48 -13.5374 2.00000 49 -12.9604 2.00000 50 -12.9604 2.00000 51 -12.8464 2.00000 52 -12.8464 2.00000 53 -12.7228 2.00000 54 -12.7228 2.00000 55 -11.9491 2.00000 56 -11.9491 2.00000 57 -11.7436 2.00000 58 -11.7436 2.00000 59 -11.5300 2.00000 60 -11.5300 2.00000 61 -11.1918 2.00000 62 -11.1918 2.00000 63 -11.0783 2.00000 64 -11.0783 2.00000 65 -10.9065 2.00000 66 -10.9065 2.00000 67 -10.7978 2.00000 68 -10.7978 2.00000 69 -10.5359 2.00000 70 -10.5359 2.00000 71 -10.4091 2.00000 72 -10.4091 2.00000 73 -10.2290 2.00000 74 -10.2290 2.00000 75 -10.1765 2.00000 76 -10.1765 2.00000 77 -9.8822 2.00000 78 -9.8822 2.00000 79 -9.8438 2.00000 80 -9.8438 2.00000 81 -9.8132 2.00000 82 -9.8132 2.00000 83 -9.3710 2.00000 84 -9.3710 2.00000 85 -9.0997 2.00000 86 -9.0997 2.00000 87 -8.7231 2.00000 88 -8.7231 2.00000 89 -8.5623 2.00000 90 -8.5623 2.00000 91 -8.4724 2.00000 92 -8.4724 2.00000 93 -8.3461 2.00000 94 -8.3461 2.00000 95 -8.3040 2.00000 96 -8.3040 2.00000 97 -8.1680 2.00000 98 -8.1680 2.00000 99 -8.0627 2.00000 100 -8.0627 2.00000 101 -8.0404 2.00000 102 -8.0404 2.00000 103 -7.9031 2.00000 104 -7.9031 2.00000 105 -7.8813 2.00000 106 -7.8813 2.00000 107 -7.8079 2.00000 108 -7.8079 2.00000 109 -7.7677 2.00000 110 -7.7677 2.00000 111 -7.6301 2.00000 112 -7.6301 2.00000 113 -7.5447 2.00000 114 -7.5447 2.00000 115 -7.3785 2.00000 116 -7.3785 2.00000 117 -7.0591 2.00000 118 -7.0591 2.00000 119 -6.9163 2.00000 120 -6.9163 2.00000 121 -6.7794 2.00000 122 -6.7794 2.00000 123 -6.5952 2.00000 124 -6.5952 2.00000 125 -6.4350 2.00000 126 -6.4350 2.00000 127 -6.3506 2.00000 128 -6.3506 2.00000 129 -6.2663 2.00000 130 -6.2663 2.00000 131 -6.0885 2.00000 132 -6.0885 2.00000 133 -5.4657 2.00000 134 -5.4657 2.00000 135 -5.2973 2.00000 136 -5.2973 2.00000 137 -5.1678 2.00000 138 -5.1678 2.00000 139 -4.9117 2.00000 140 -4.9117 2.00000 141 -4.6627 2.00000 142 -4.6627 2.00000 143 -4.5387 2.00000 144 -4.5387 2.00000 145 -4.4191 2.00000 146 -4.4191 2.00000 147 -4.2287 2.00000 148 -4.2287 2.00000 149 -4.1073 2.00000 150 -4.1073 2.00000 151 -4.0640 2.00000 152 -4.0640 2.00000 153 -3.6952 2.00000 154 -3.6952 2.00000 155 -2.7137 2.00000 156 -2.7137 2.00000 157 -2.5610 2.00000 158 -2.5610 2.00000 159 -2.3630 2.00000 160 -2.3630 2.00000 161 -0.8855 0.00000 162 -0.8855 0.00000 163 0.5900 0.00000 164 0.5900 0.00000 165 1.4509 0.00000 166 1.4509 0.00000 167 1.6716 0.00000 168 1.6716 0.00000 169 2.0339 0.00000 170 2.0339 0.00000 171 2.2869 0.00000 172 2.2869 0.00000 173 2.6070 0.00000 174 2.6070 0.00000 175 2.6870 0.00000 176 2.6870 0.00000 177 2.8941 0.00000 178 2.8941 0.00000 179 3.0264 0.00000 180 3.0264 0.00000 181 3.1054 0.00000 182 3.1054 0.00000 183 3.3334 0.00000 184 3.3334 0.00000 185 3.4572 0.00000 186 3.4572 0.00000 187 3.6060 0.00000 188 3.6060 0.00000 189 3.8318 0.00000 190 3.8318 0.00000 191 3.9905 0.00000 192 3.9905 0.00000 193 4.3451 0.00000 194 4.3451 0.00000 195 4.4022 0.00000 196 4.4022 0.00000 197 4.4688 0.00000 198 4.4688 0.00000 199 4.6244 0.00000 200 4.6244 0.00000 201 4.8150 0.00000 202 4.8150 0.00000 203 4.9081 0.00000 204 4.9081 0.00000 205 4.9964 0.00000 206 4.9964 0.00000 207 5.2196 0.00000 208 5.2196 0.00000 209 5.3855 0.00000 210 5.3855 0.00000 211 5.4276 0.00000 212 5.4276 0.00000 213 5.4872 0.00000 214 5.4872 0.00000 215 5.6543 0.00000 216 5.6543 0.00000 217 5.7695 0.00000 218 5.7695 0.00000 219 5.9389 0.00000 220 5.9389 0.00000 221 6.0275 0.00000 222 6.0275 0.00000 223 6.0776 0.00000 224 6.0776 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5967 2.00000 2 -28.5957 2.00000 3 -26.1466 2.00000 4 -26.1450 2.00000 5 -25.7125 2.00000 6 -25.7093 2.00000 7 -25.6309 2.00000 8 -25.6263 2.00000 9 -25.3134 2.00000 10 -25.2948 2.00000 11 -25.2344 2.00000 12 -25.1838 2.00000 13 -24.8998 2.00000 14 -24.8946 2.00000 15 -24.7619 2.00000 16 -24.7417 2.00000 17 -24.5093 2.00000 18 -24.4884 2.00000 19 -24.2928 2.00000 20 -24.2896 2.00000 21 -24.1440 2.00000 22 -24.1418 2.00000 23 -23.3164 2.00000 24 -23.3096 2.00000 25 -23.2057 2.00000 26 -23.1990 2.00000 27 -22.2199 2.00000 28 -22.2181 2.00000 29 -22.0003 2.00000 30 -21.9931 2.00000 31 -21.6721 2.00000 32 -21.5656 2.00000 33 -21.5030 2.00000 34 -21.4766 2.00000 35 -20.8156 2.00000 36 -20.7234 2.00000 37 -20.6223 2.00000 38 -20.6108 2.00000 39 -20.4816 2.00000 40 -20.4504 2.00000 41 -14.8111 2.00000 42 -14.8010 2.00000 43 -13.8916 2.00000 44 -13.8749 2.00000 45 -13.7665 2.00000 46 -13.7652 2.00000 47 -13.4882 2.00000 48 -13.4382 2.00000 49 -13.1578 2.00000 50 -13.1186 2.00000 51 -12.8838 2.00000 52 -12.8645 2.00000 53 -12.6163 2.00000 54 -12.5591 2.00000 55 -11.9235 2.00000 56 -11.8245 2.00000 57 -11.7351 2.00000 58 -11.7206 2.00000 59 -11.5152 2.00000 60 -11.3404 2.00000 61 -11.2390 2.00000 62 -11.1450 2.00000 63 -11.0913 2.00000 64 -11.0762 2.00000 65 -10.9254 2.00000 66 -10.8962 2.00000 67 -10.8406 2.00000 68 -10.7107 2.00000 69 -10.5754 2.00000 70 -10.4083 2.00000 71 -10.3778 2.00000 72 -10.2494 2.00000 73 -10.2175 2.00000 74 -10.2172 2.00000 75 -10.1771 2.00000 76 -10.1749 2.00000 77 -10.0467 2.00000 78 -10.0291 2.00000 79 -9.8179 2.00000 80 -9.7957 2.00000 81 -9.7769 2.00000 82 -9.7365 2.00000 83 -9.4403 2.00000 84 -9.2668 2.00000 85 -9.1610 2.00000 86 -9.1526 2.00000 87 -8.7830 2.00000 88 -8.7736 2.00000 89 -8.6651 2.00000 90 -8.5806 2.00000 91 -8.4094 2.00000 92 -8.3882 2.00000 93 -8.3596 2.00000 94 -8.3477 2.00000 95 -8.2901 2.00000 96 -8.2796 2.00000 97 -8.2085 2.00000 98 -8.1868 2.00000 99 -8.1406 2.00000 100 -8.1244 2.00000 101 -8.0538 2.00000 102 -8.0193 2.00000 103 -7.9822 2.00000 104 -7.9111 2.00000 105 -7.8894 2.00000 106 -7.8428 2.00000 107 -7.8236 2.00000 108 -7.7556 2.00000 109 -7.6926 2.00000 110 -7.6708 2.00000 111 -7.6707 2.00000 112 -7.6562 2.00000 113 -7.5882 2.00000 114 -7.5306 2.00000 115 -7.4394 2.00000 116 -7.2738 2.00000 117 -7.1045 2.00000 118 -7.0123 2.00000 119 -6.9783 2.00000 120 -6.8303 2.00000 121 -6.8043 2.00000 122 -6.7862 2.00000 123 -6.6427 2.00000 124 -6.5146 2.00000 125 -6.5029 2.00000 126 -6.4403 2.00000 127 -6.4209 2.00000 128 -6.3878 2.00000 129 -6.2598 2.00000 130 -6.2474 2.00000 131 -6.1521 2.00000 132 -6.1368 2.00000 133 -5.5589 2.00000 134 -5.4677 2.00000 135 -5.3240 2.00000 136 -5.2437 2.00000 137 -5.1320 2.00000 138 -5.1301 2.00000 139 -4.9720 2.00000 140 -4.8746 2.00000 141 -4.6879 2.00000 142 -4.6820 2.00000 143 -4.5615 2.00000 144 -4.5586 2.00000 145 -4.4891 2.00000 146 -4.3779 2.00000 147 -4.1975 2.00000 148 -4.1944 2.00000 149 -4.1492 2.00000 150 -4.1094 2.00000 151 -4.0897 2.00000 152 -4.0038 2.00000 153 -3.7100 2.00000 154 -3.6627 2.00000 155 -2.7129 2.00000 156 -2.7093 2.00000 157 -2.6096 2.00000 158 -2.5084 2.00000 159 -2.3775 2.00000 160 -2.3431 2.00000 161 -0.5973 0.00000 162 -0.5541 0.00000 163 0.3792 0.00000 164 0.5350 0.00000 165 1.1055 0.00000 166 1.1627 0.00000 167 1.7497 0.00000 168 1.9023 0.00000 169 2.0592 0.00000 170 2.1309 0.00000 171 2.2204 0.00000 172 2.3807 0.00000 173 2.5245 0.00000 174 2.5608 0.00000 175 2.7655 0.00000 176 2.7982 0.00000 177 2.9156 0.00000 178 2.9600 0.00000 179 3.0678 0.00000 180 3.1446 0.00000 181 3.1726 0.00000 182 3.1902 0.00000 183 3.3743 0.00000 184 3.3822 0.00000 185 3.4638 0.00000 186 3.5771 0.00000 187 3.6010 0.00000 188 3.6795 0.00000 189 3.7124 0.00000 190 3.7835 0.00000 191 3.9802 0.00000 192 4.0386 0.00000 193 4.1681 0.00000 194 4.2089 0.00000 195 4.3081 0.00000 196 4.4191 0.00000 197 4.5424 0.00000 198 4.5597 0.00000 199 4.6868 0.00000 200 4.7019 0.00000 201 4.8075 0.00000 202 4.8356 0.00000 203 4.8626 0.00000 204 4.8827 0.00000 205 4.9686 0.00000 206 5.0796 0.00000 207 5.0981 0.00000 208 5.1535 0.00000 209 5.2466 0.00000 210 5.3571 0.00000 211 5.4324 0.00000 212 5.4659 0.00000 213 5.5288 0.00000 214 5.5417 0.00000 215 5.5874 0.00000 216 5.5993 0.00000 217 5.6660 0.00000 218 5.7365 0.00000 219 5.7736 0.00000 220 5.7991 0.00000 221 5.8238 0.00000 222 5.9018 0.00000 223 5.9174 0.00000 224 5.9788 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.687 30.981 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.906 -0.000 -0.001 10.343 -0.001 -0.001 0.002 0.009 -0.000 6.907 0.001 -0.001 10.344 0.002 -0.002 -0.009 -0.001 0.001 6.906 -0.001 0.002 10.343 -0.001 -0.003 10.343 -0.001 -0.001 14.567 -0.001 -0.001 0.005 0.020 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.343 -0.001 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.042 0.004 -0.036 0.032 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.024 0.015 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.001 -0.001 -0.002 -0.004 -0.012 -0.036 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.001 -0.000 0.016 -0.006 0.032 -0.002 0.000 -0.014 0.113 -0.000 0.002 -0.012 -0.008 -0.003 0.006 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.001 -0.005 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.006 0.000 0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.024 0.001 -0.004 0.016 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288297 Edisp (eV): -5.43130 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81566.17594 82074.61203-88637.71999 -355.59599 262.23809 431.74425 Hartree 86311.34443 86700.22864-80789.20060 -222.37049 112.50650 266.19448 E(xc) -1471.27962 -1470.59490 -1473.72818 -0.60375 0.78469 1.28131 Local ************************165063.42026 562.57584 -333.36917 -667.94148 n-local -842.49555 -834.47835 -859.28005 -1.90951 -2.24258 0.76458 augment 207.35354 208.41390 219.87975 0.93788 -2.75871 -1.77753 Kinetic 6075.86903 6078.35270 6267.91839 15.63766 -36.96053 -30.09526 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84647 -6.80817 -5.98204 0.14942 -0.11525 0.01322 ------------------------------------------------------------------------------------- Total 4.39632 2.80609 -1.95382 -1.17895 0.08303 0.18358 in kB 3.79491 2.42222 -1.68654 -1.01767 0.07168 0.15847 external pressure = 1.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.659E+01 -.142E+01 0.149E+03 -.554E+01 0.159E+01 -.150E+03 -.116E+01 -.161E+00 0.121E+01 -.725E-04 -.160E-03 -.328E-02 0.659E+01 -.142E+01 0.149E+03 -.554E+01 0.159E+01 -.150E+03 -.116E+01 -.161E+00 0.121E+01 -.725E-04 -.160E-03 -.328E-02 -.557E+01 0.149E+01 -.290E+03 0.539E+01 -.204E+01 0.289E+03 0.180E+00 0.541E+00 0.112E+01 -.156E-03 -.998E-04 0.768E-03 -.557E+01 0.149E+01 -.290E+03 0.539E+01 -.204E+01 0.289E+03 0.180E+00 0.541E+00 0.112E+01 -.156E-03 -.998E-04 0.768E-03 -.314E+01 -.218E+00 -.298E+03 0.261E+01 0.222E+01 0.292E+03 0.538E+00 -.195E+01 0.596E+01 0.323E-03 -.403E-03 0.378E-02 -.439E+01 0.721E+01 0.997E+03 0.306E+01 -.890E+01 -.100E+04 0.131E+01 0.168E+01 0.427E+01 -.381E-02 0.292E-02 -.169E-01 -.314E+01 -.218E+00 -.298E+03 0.261E+01 0.222E+01 0.292E+03 0.538E+00 -.195E+01 0.596E+01 0.323E-03 -.403E-03 0.378E-02 -.439E+01 0.721E+01 0.997E+03 0.306E+01 -.890E+01 -.100E+04 0.131E+01 0.168E+01 0.427E+01 -.381E-02 0.292E-02 -.169E-01 -.190E+03 0.119E+03 -.221E+03 0.226E+03 -.141E+03 0.213E+03 -.361E+02 0.222E+02 0.779E+01 -.104E-02 0.689E-03 0.483E-02 0.204E+03 -.120E+03 0.122E+04 -.238E+03 0.143E+03 -.125E+04 0.339E+02 -.231E+02 0.265E+02 -.152E-02 -.116E-02 -.175E-01 -.190E+03 0.119E+03 -.221E+03 0.226E+03 -.141E+03 0.213E+03 -.361E+02 0.222E+02 0.779E+01 -.104E-02 0.689E-03 0.483E-02 0.204E+03 -.120E+03 0.122E+04 -.238E+03 0.143E+03 -.125E+04 0.339E+02 -.231E+02 0.265E+02 -.152E-02 -.116E-02 -.175E-01 0.576E+01 -.828E+02 -.880E+03 -.611E+01 0.929E+02 0.910E+03 0.351E+00 -.101E+02 -.304E+02 -.405E-03 -.799E-03 0.439E-02 -.271E+02 0.240E+03 0.122E+04 0.325E+02 -.283E+03 -.125E+04 -.532E+01 0.428E+02 0.271E+02 0.520E-02 -.685E-02 -.831E-02 0.576E+01 -.828E+02 -.880E+03 -.611E+01 0.929E+02 0.910E+03 0.351E+00 -.101E+02 -.304E+02 -.405E-03 -.799E-03 0.439E-02 -.271E+02 0.240E+03 0.122E+04 0.325E+02 -.283E+03 -.125E+04 -.532E+01 0.428E+02 0.271E+02 0.520E-02 -.685E-02 -.831E-02 -.179E+02 -.211E+03 0.102E+02 0.214E+02 0.253E+03 -.395E+02 -.354E+01 -.420E+02 0.293E+02 0.152E-02 0.309E-03 0.275E-02 0.785E+02 0.839E+02 0.452E+03 -.877E+02 -.957E+02 -.420E+03 0.926E+01 0.117E+02 -.315E+02 0.481E-03 0.383E-03 -.953E-02 -.179E+02 -.211E+03 0.102E+02 0.214E+02 0.253E+03 -.395E+02 -.354E+01 -.420E+02 0.293E+02 0.152E-02 0.309E-03 0.275E-02 0.785E+02 0.839E+02 0.452E+03 -.877E+02 -.957E+02 -.420E+03 0.926E+01 0.117E+02 -.315E+02 0.481E-03 0.383E-03 -.953E-02 0.173E+03 0.135E+03 -.192E+03 -.207E+03 -.160E+03 0.180E+03 0.347E+02 0.251E+02 0.125E+02 -.141E-03 0.231E-03 0.273E-02 -.231E+03 -.114E+03 0.104E+04 0.264E+03 0.135E+03 -.105E+04 -.337E+02 -.217E+02 0.785E+01 0.272E-02 -.516E-03 -.125E-01 0.173E+03 0.135E+03 -.192E+03 -.207E+03 -.160E+03 0.180E+03 0.347E+02 0.251E+02 0.125E+02 -.141E-03 0.231E-03 0.273E-02 -.231E+03 -.114E+03 0.104E+04 0.264E+03 0.135E+03 -.105E+04 -.337E+02 -.217E+02 0.785E+01 0.272E-02 -.516E-03 -.125E-01 -.253E+01 -.182E+02 0.187E+03 -.130E+02 0.951E+01 -.221E+03 0.155E+02 0.861E+01 0.338E+02 0.777E-03 -.263E-03 -.247E-02 0.264E+02 0.107E+02 0.637E+03 -.237E+02 -.144E+02 -.606E+03 -.275E+01 0.377E+01 -.316E+02 0.138E-02 0.167E-02 -.165E-01 -.253E+01 -.182E+02 0.187E+03 -.130E+02 0.951E+01 -.221E+03 0.155E+02 0.861E+01 0.338E+02 0.777E-03 -.263E-03 -.247E-02 0.264E+02 0.107E+02 0.637E+03 -.237E+02 -.144E+02 -.606E+03 -.275E+01 0.377E+01 -.316E+02 0.138E-02 0.167E-02 -.165E-01 -.291E+02 0.564E+02 0.116E+03 0.586E+02 -.786E+02 -.956E+02 -.295E+02 0.221E+02 -.204E+02 -.114E-02 -.336E-02 -.653E-02 0.499E+02 -.512E+02 0.781E+03 -.763E+02 0.611E+02 -.774E+03 0.265E+02 -.979E+01 -.686E+01 0.126E-02 0.765E-03 -.133E-01 -.291E+02 0.564E+02 0.116E+03 0.586E+02 -.786E+02 -.956E+02 -.295E+02 0.221E+02 -.204E+02 -.114E-02 -.336E-02 -.653E-02 0.499E+02 -.512E+02 0.781E+03 -.763E+02 0.611E+02 -.774E+03 0.265E+02 -.979E+01 -.686E+01 0.126E-02 0.765E-03 -.133E-01 0.521E+02 -.292E+02 0.176E+03 -.744E+02 0.403E+02 -.148E+03 0.223E+02 -.111E+02 -.283E+02 0.140E-02 0.172E-02 -.487E-02 -.470E+02 -.158E+02 0.499E+03 0.331E+02 0.335E+01 -.471E+03 0.139E+02 0.124E+02 -.280E+02 0.287E-02 0.455E-03 -.934E-02 0.521E+02 -.292E+02 0.176E+03 -.744E+02 0.403E+02 -.148E+03 0.223E+02 -.111E+02 -.283E+02 0.140E-02 0.172E-02 -.487E-02 -.470E+02 -.158E+02 0.499E+03 0.331E+02 0.335E+01 -.471E+03 0.139E+02 0.124E+02 -.280E+02 0.287E-02 0.455E-03 -.934E-02 -.602E+01 0.830E-01 -.808E+03 -.111E+02 0.275E+01 0.836E+03 0.172E+02 -.282E+01 -.280E+02 -.214E-02 0.137E-03 0.470E-02 0.482E+02 -.986E+01 -.110E+04 -.666E+02 0.252E+02 0.113E+04 0.184E+02 -.154E+02 -.310E+02 -.191E-02 -.250E-02 0.106E-02 -.602E+01 0.830E-01 -.808E+03 -.111E+02 0.275E+01 0.836E+03 0.172E+02 -.282E+01 -.280E+02 -.214E-02 0.137E-03 0.470E-02 0.482E+02 -.986E+01 -.110E+04 -.666E+02 0.252E+02 0.113E+04 0.184E+02 -.154E+02 -.310E+02 -.191E-02 -.250E-02 0.106E-02 -.108E+01 -.266E+01 -.744E+03 0.185E+02 0.601E+01 0.771E+03 -.174E+02 -.329E+01 -.268E+02 -.149E-02 0.668E-04 0.438E-03 -.355E+02 0.139E+02 -.110E+04 0.565E+02 0.586E+01 0.113E+04 -.210E+02 -.197E+02 -.259E+02 -.400E-02 0.400E-03 0.728E-03 -.108E+01 -.266E+01 -.744E+03 0.185E+02 0.601E+01 0.771E+03 -.174E+02 -.329E+01 -.268E+02 -.149E-02 0.668E-04 0.438E-03 -.355E+02 0.139E+02 -.110E+04 0.565E+02 0.586E+01 0.113E+04 -.210E+02 -.197E+02 -.259E+02 -.400E-02 0.400E-03 0.728E-03 -.586E+02 -.112E+01 -.114E+04 0.979E+02 -.124E+02 0.113E+04 -.393E+02 0.136E+02 0.101E+02 -.783E-02 0.489E-02 -.200E-02 0.742E+01 -.816E+01 -.414E+03 -.633E+01 0.220E+02 0.440E+03 -.108E+01 -.138E+02 -.262E+02 -.605E-03 -.281E-03 0.426E-02 -.586E+02 -.112E+01 -.114E+04 0.979E+02 -.124E+02 0.113E+04 -.393E+02 0.136E+02 0.101E+02 -.783E-02 0.489E-02 -.200E-02 0.742E+01 -.816E+01 -.414E+03 -.633E+01 0.220E+02 0.440E+03 -.108E+01 -.138E+02 -.262E+02 -.605E-03 -.281E-03 0.426E-02 0.719E+01 -.582E+02 -.216E+02 -.884E+01 0.649E+02 0.262E+02 0.166E+01 -.677E+01 -.461E+01 0.326E-04 -.173E-04 -.125E-03 -.291E+01 0.177E+02 0.173E+03 0.518E+01 -.213E+02 -.177E+03 -.231E+01 0.364E+01 0.412E+01 0.123E-03 -.274E-03 -.327E-02 0.719E+01 -.582E+02 -.216E+02 -.884E+01 0.649E+02 0.262E+02 0.166E+01 -.677E+01 -.461E+01 0.326E-04 -.173E-04 -.125E-03 -.291E+01 0.177E+02 0.173E+03 0.518E+01 -.213E+02 -.177E+03 -.231E+01 0.364E+01 0.412E+01 0.123E-03 -.274E-03 -.327E-02 -.481E+02 0.261E+02 -.665E+01 0.541E+02 -.303E+02 0.101E+02 -.608E+01 0.428E+01 -.341E+01 -.232E-04 0.286E-04 -.270E-03 0.312E+02 -.164E+02 0.171E+03 -.355E+02 0.203E+02 -.176E+03 0.427E+01 -.386E+01 0.444E+01 0.229E-03 -.151E-03 -.251E-02 -.481E+02 0.261E+02 -.665E+01 0.541E+02 -.303E+02 0.101E+02 -.608E+01 0.428E+01 -.341E+01 -.232E-04 0.286E-04 -.270E-03 0.312E+02 -.164E+02 0.171E+03 -.355E+02 0.203E+02 -.176E+03 0.427E+01 -.386E+01 0.444E+01 0.229E-03 -.151E-03 -.251E-02 0.557E+02 0.339E+02 0.859E+02 -.614E+02 -.368E+02 -.911E+02 0.567E+01 0.288E+01 0.519E+01 0.158E-03 -.124E-03 -.102E-02 -.364E+02 -.231E+02 0.112E+03 0.428E+02 0.271E+02 -.111E+03 -.631E+01 -.393E+01 -.900E+00 -.244E-03 -.648E-04 -.235E-02 0.557E+02 0.339E+02 0.859E+02 -.614E+02 -.368E+02 -.911E+02 0.567E+01 0.288E+01 0.519E+01 0.158E-03 -.124E-03 -.102E-02 -.364E+02 -.231E+02 0.112E+03 0.428E+02 0.271E+02 -.111E+03 -.631E+01 -.393E+01 -.900E+00 -.244E-03 -.648E-04 -.235E-02 0.189E+02 -.619E+02 0.558E+01 -.210E+02 0.698E+02 -.429E+01 0.210E+01 -.783E+01 -.127E+01 -.978E-04 -.557E-04 -.420E-03 -.134E+02 0.283E+02 0.192E+03 0.146E+02 -.343E+02 -.196E+03 -.111E+01 0.601E+01 0.438E+01 -.613E-04 0.105E-03 -.249E-02 0.189E+02 -.619E+02 0.558E+01 -.210E+02 0.698E+02 -.429E+01 0.210E+01 -.783E+01 -.127E+01 -.978E-04 -.557E-04 -.420E-03 -.134E+02 0.283E+02 0.192E+03 0.146E+02 -.343E+02 -.196E+03 -.111E+01 0.601E+01 0.438E+01 -.613E-04 0.105E-03 -.249E-02 -.720E+02 -.115E+02 0.663E+02 0.797E+02 0.119E+02 -.685E+02 -.766E+01 -.474E+00 0.231E+01 0.800E-04 0.167E-03 -.122E-02 0.135E+01 -.561E+01 0.158E+03 -.467E+01 0.620E+01 -.163E+03 0.330E+01 -.632E+00 0.469E+01 -.221E-03 0.791E-04 -.261E-02 -.720E+02 -.115E+02 0.663E+02 0.797E+02 0.119E+02 -.685E+02 -.766E+01 -.474E+00 0.231E+01 0.800E-04 0.167E-03 -.122E-02 0.135E+01 -.561E+01 0.158E+03 -.467E+01 0.620E+01 -.163E+03 0.330E+01 -.632E+00 0.469E+01 -.221E-03 0.791E-04 -.261E-02 0.260E+02 0.236E+02 0.772E+02 -.280E+02 -.272E+02 -.806E+02 0.200E+01 0.361E+01 0.342E+01 -.130E-03 -.716E-04 -.163E-02 -.600E+02 -.322E+02 0.114E+03 0.670E+02 0.359E+02 -.116E+03 -.694E+01 -.359E+01 0.187E+01 0.315E-03 0.996E-04 -.200E-02 0.260E+02 0.236E+02 0.772E+02 -.280E+02 -.272E+02 -.806E+02 0.200E+01 0.361E+01 0.342E+01 -.130E-03 -.716E-04 -.163E-02 -.600E+02 -.322E+02 0.114E+03 0.670E+02 0.359E+02 -.116E+03 -.694E+01 -.359E+01 0.187E+01 0.315E-03 0.996E-04 -.200E-02 0.335E+00 -.184E+02 -.524E+02 -.134E+01 0.225E+02 0.472E+02 0.101E+01 -.412E+01 0.529E+01 -.793E-04 0.134E-03 0.612E-03 0.228E+02 0.591E+02 -.137E+03 -.236E+02 -.660E+02 0.134E+03 0.762E+00 0.690E+01 0.321E+01 -.106E-03 -.381E-04 0.461E-03 0.335E+00 -.184E+02 -.524E+02 -.134E+01 0.225E+02 0.472E+02 0.101E+01 -.412E+01 0.529E+01 -.793E-04 0.134E-03 0.612E-03 0.228E+02 0.591E+02 -.137E+03 -.236E+02 -.660E+02 0.134E+03 0.762E+00 0.690E+01 0.321E+01 -.106E-03 -.381E-04 0.461E-03 -.492E+02 0.167E+02 -.108E+03 0.553E+02 -.208E+02 0.106E+03 -.610E+01 0.418E+01 0.166E+01 0.171E-03 -.894E-04 0.646E-03 -.450E+02 -.204E+02 -.148E+03 0.510E+02 0.228E+02 0.145E+03 -.606E+01 -.237E+01 0.318E+01 0.447E-08 -.969E-04 0.434E-03 -.492E+02 0.167E+02 -.108E+03 0.553E+02 -.208E+02 0.106E+03 -.610E+01 0.418E+01 0.166E+01 0.171E-03 -.894E-04 0.646E-03 -.450E+02 -.204E+02 -.148E+03 0.510E+02 0.228E+02 0.145E+03 -.606E+01 -.237E+01 0.318E+01 0.447E-08 -.969E-04 0.434E-03 0.482E+02 0.154E+02 -.103E+03 -.543E+02 -.196E+02 0.102E+03 0.615E+01 0.416E+01 0.133E+01 0.202E-03 0.169E-03 0.636E-03 0.509E+02 -.164E+02 -.148E+03 -.573E+02 0.185E+02 0.145E+03 0.640E+01 -.211E+01 0.344E+01 0.129E-03 0.176E-04 0.539E-03 0.482E+02 0.154E+02 -.103E+03 -.543E+02 -.196E+02 0.102E+03 0.615E+01 0.416E+01 0.133E+01 0.202E-03 0.169E-03 0.636E-03 0.509E+02 -.164E+02 -.148E+03 -.573E+02 0.185E+02 0.145E+03 0.640E+01 -.211E+01 0.344E+01 0.129E-03 0.176E-04 0.539E-03 -.291E+01 -.143E+02 -.376E+02 0.411E+01 0.181E+02 0.321E+02 -.118E+01 -.380E+01 0.555E+01 -.164E-03 -.205E-03 0.813E-03 -.140E+02 0.699E+02 -.164E+03 0.142E+02 -.777E+02 0.162E+03 -.268E+00 0.771E+01 0.164E+01 -.230E-04 0.956E-04 0.311E-03 -.291E+01 -.143E+02 -.376E+02 0.411E+01 0.181E+02 0.321E+02 -.118E+01 -.380E+01 0.555E+01 -.164E-03 -.205E-03 0.813E-03 -.140E+02 0.699E+02 -.164E+03 0.142E+02 -.777E+02 0.162E+03 -.268E+00 0.771E+01 0.164E+01 -.230E-04 0.956E-04 0.311E-03 0.250E+02 -.729E+02 -.182E+03 -.279E+02 0.804E+02 0.181E+03 0.294E+01 -.760E+01 0.128E+01 -.199E-03 -.293E-03 0.117E-03 0.400E+02 0.101E+02 -.976E+00 -.465E+02 -.115E+02 -.347E+01 0.661E+01 0.144E+01 0.442E+01 0.386E-04 0.664E-04 0.647E-03 0.250E+02 -.729E+02 -.182E+03 -.279E+02 0.804E+02 0.181E+03 0.294E+01 -.760E+01 0.128E+01 -.199E-03 -.293E-03 0.117E-03 0.400E+02 0.101E+02 -.976E+00 -.465E+02 -.115E+02 -.347E+01 0.661E+01 0.144E+01 0.442E+01 0.386E-04 0.664E-04 0.647E-03 0.542E+02 0.353E+02 -.239E+03 -.595E+02 -.394E+02 0.244E+03 0.543E+01 0.400E+01 -.495E+01 -.910E-04 0.244E-03 -.220E-03 -.324E+02 0.189E+02 -.107E+02 0.387E+02 -.214E+02 0.687E+01 -.630E+01 0.252E+01 0.382E+01 -.523E-04 -.610E-04 0.670E-03 0.542E+02 0.353E+02 -.239E+03 -.595E+02 -.394E+02 0.244E+03 0.543E+01 0.400E+01 -.495E+01 -.910E-04 0.244E-03 -.220E-03 -.324E+02 0.189E+02 -.107E+02 0.387E+02 -.214E+02 0.687E+01 -.630E+01 0.252E+01 0.382E+01 -.523E-04 -.610E-04 0.670E-03 ----------------------------------------------------------------------------------------------- -.185E+01 0.126E+02 0.195E+03 0.568E-12 -.668E-12 -.110E-12 0.187E+01 -.126E+02 -.195E+03 -.167E-01 -.420E-02 -.214E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02685 -0.19321 15.18616 -0.098615 0.009342 0.018091 3.57839 4.75708 15.18616 -0.098615 0.009342 0.018091 6.76739 9.18455 21.23195 -0.020971 -0.002675 -0.022353 3.16216 4.23426 21.23195 -0.020971 -0.002675 -0.022353 3.16412 8.15521 18.99008 0.010252 0.046908 0.025530 4.09794 1.41501 12.83572 -0.018588 -0.003863 -0.050777 6.76936 3.20492 18.99008 0.010252 0.046908 0.025530 0.49270 6.36530 12.83572 -0.018588 -0.003863 -0.050777 0.79888 2.38982 18.85929 -0.036201 -0.010185 0.025982 6.62781 7.18037 12.24898 0.021927 -0.106688 -0.016259 4.40412 7.34011 18.85929 -0.036201 -0.010185 0.025982 3.02258 2.23007 12.24898 0.021927 -0.106688 -0.016259 3.13321 8.65613 20.48185 0.001686 -0.001363 0.031313 4.30700 0.12543 12.18889 0.077525 -0.121653 0.009955 6.73845 3.70584 20.48185 0.001686 -0.001363 0.031313 0.70177 5.07572 12.18889 0.077525 -0.121653 0.009955 3.17908 9.34210 18.16848 0.005869 0.057538 -0.028124 3.70374 1.10115 14.30779 0.026824 -0.019282 0.091491 6.78432 4.39180 18.16848 0.005869 0.057538 -0.028124 0.09850 6.05145 14.30779 0.026824 -0.019282 0.091491 1.97898 7.29051 18.78827 0.044635 -0.004817 0.017168 5.36396 2.23103 12.88173 0.033007 -0.036256 0.038475 5.58422 2.34022 18.78827 0.044635 -0.004817 0.017168 1.75872 7.18132 12.88173 0.033007 -0.036256 0.038475 1.28036 0.63275 16.62906 -0.038282 -0.024729 -0.023253 5.69698 8.66268 14.09549 -0.017828 0.087460 -0.017329 4.88559 5.58304 16.62906 -0.038282 -0.024729 -0.023253 2.09174 3.71238 14.09549 -0.017828 0.087460 -0.017329 1.91313 4.94768 16.54627 -0.008188 -0.014584 -0.058555 5.04112 4.65332 13.87277 0.047396 0.028365 -0.032474 5.51836 -0.00261 16.54627 -0.008188 -0.014584 -0.058555 1.43589 9.60361 13.87277 0.047396 0.028365 -0.032474 0.71964 7.81179 15.99638 -0.041164 -0.014433 -0.060616 6.92923 1.88133 14.82523 -0.042947 0.033484 -0.063724 4.32487 2.86149 15.99638 -0.041164 -0.014433 -0.060616 3.32400 6.83162 14.82523 -0.042947 0.033484 -0.063724 1.12989 0.60955 20.74672 0.009939 0.005491 0.014021 1.05443 7.82384 21.91225 -0.031920 -0.027198 0.019174 4.73513 5.55985 20.74672 0.009939 0.005491 0.014021 4.65967 2.87355 21.91225 -0.031920 -0.027198 0.019174 1.56617 5.48209 20.57387 -0.027738 0.040044 -0.045174 1.64506 3.01509 22.04198 0.012433 -0.034186 -0.020001 5.17140 0.53180 20.57387 -0.027738 0.040044 -0.045174 5.25029 7.96538 22.04198 0.012433 -0.034186 -0.020001 2.89953 5.33141 23.07693 -0.066211 0.089697 -0.009084 3.22468 3.39922 19.39824 0.013411 -0.008994 0.017500 6.50477 0.38111 23.07693 -0.066211 0.089697 -0.009084 6.82991 8.34951 19.39824 0.013411 -0.008994 0.017500 1.10194 1.41320 17.18221 -0.013049 -0.037755 -0.034675 6.10568 8.03500 13.38182 -0.027908 -0.008215 0.021941 4.70718 6.36350 17.18221 -0.013049 -0.037755 -0.034675 2.50044 3.08471 13.38182 -0.027908 -0.008215 0.021941 2.00552 0.13555 17.05809 -0.046485 0.035543 0.039892 5.11353 9.20412 13.48299 0.018391 0.083183 -0.060441 5.61075 5.08585 17.05809 -0.046485 0.035543 0.039892 1.50829 4.25382 13.48299 0.018391 0.083183 -0.060441 1.22417 4.61925 15.92819 0.003096 0.026111 -0.008050 5.88867 5.16193 13.98581 0.011423 0.024601 0.030822 4.82940 9.56954 15.92819 0.003096 0.026111 -0.008050 2.28344 0.21163 13.98581 0.011423 0.024601 0.030822 1.65082 5.88167 16.68577 0.011265 0.040481 0.001301 5.20386 3.85189 13.30413 0.006178 -0.026199 -0.042008 5.25606 0.93137 16.68577 0.011265 0.040481 0.001301 1.59862 8.80218 13.30413 0.006178 -0.026199 -0.042008 1.65930 7.86687 15.70817 -0.019739 0.010169 0.019495 6.33327 2.00196 13.98173 -0.027818 -0.038290 0.046067 5.26453 2.91657 15.70817 -0.019739 0.010169 0.019495 2.72803 6.95226 13.98173 -0.027818 -0.038290 0.046067 0.36531 7.10276 15.30353 0.009450 0.046085 0.049164 0.56652 2.32073 14.58657 0.050468 0.038602 0.015971 3.97054 2.15246 15.30353 0.009450 0.046085 0.049164 4.17176 7.27102 14.58657 0.050468 0.038602 0.015971 0.98473 1.22504 19.95081 -0.004267 -0.035565 0.031883 0.96241 6.93154 21.48323 -0.017274 -0.004011 0.017057 4.58997 6.17533 19.95081 -0.004267 -0.035565 0.031883 4.56764 1.98125 21.48323 -0.017274 -0.004011 0.017057 1.92805 0.06139 20.51747 -0.016648 -0.008887 0.038704 1.88987 8.14267 21.45742 0.014660 0.019785 0.001204 5.53329 5.01168 20.51747 -0.016648 -0.008887 0.038704 5.49510 3.19238 21.45742 0.014660 0.019785 0.001204 0.75808 4.93262 20.38817 0.018847 0.006853 0.021405 0.80562 3.28238 21.57848 -0.048327 -0.012086 -0.071062 4.36331 -0.01767 20.38817 0.018847 0.006853 0.021405 4.41085 8.23267 21.57848 -0.048327 -0.012086 -0.071062 1.73355 6.04946 19.74924 0.034027 -0.003352 0.044203 1.67297 2.05134 21.82388 0.031852 -0.043469 -0.018290 5.33878 1.09917 19.74924 0.034027 -0.003352 0.044203 5.27821 7.00164 21.82388 0.031852 -0.043469 -0.018290 2.52988 6.22654 22.93188 0.041217 -0.043202 0.040392 2.42559 3.21672 18.85497 -0.000278 0.009210 0.007853 6.13511 1.27625 22.93188 0.041217 -0.043202 0.040392 6.03082 8.16702 18.85497 -0.000278 0.009210 0.007853 -1.35763 -0.06462 23.64987 0.131411 -0.074748 -0.025605 0.41837 8.02419 18.91168 -0.016741 0.027731 -0.028198 2.24760 4.88567 23.64987 0.131411 -0.074748 -0.025605 4.02361 3.07390 18.91168 -0.016741 0.027731 -0.028198 ----------------------------------------------------------------------------------- total drift: 0.003503 -0.003546 0.000809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9592826214 eV energy without entropy= -504.9592826214 energy(sigma->0) = -504.95928262 d Force = 0.7725158E-02[ 0.555E-02, 0.990E-02] d Energy = 0.7672703E-02 0.525E-04 d Force =-0.4578255E+02[-0.457E+02,-0.458E+02] d Ewald =-0.4578244E+02-0.110E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007673 1 .order -0.007725 -0.009897 -0.005553 (g-gl).g = 0.394E-01 g.g = 0.411E-01 gl.gl = 0.638E-01 g(Force) = 0.411E-01 g(Stress)= 0.000E+00 ortho =-0.232E-02 gamma = 0.61804 trial = 0.24929 opt step = 0.64089 (harmonic = 0.56795) maximal distance =0.02561012 next E = -504.963441 (d E = -0.01183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3449902E-01 (-0.1743569E+01) number of electron 320.0000008 magnetization augmentation part 24.2863732 magnetization free energy = -0.499493481307E+03 energy without entropy= -0.499493481307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3742101E-01 (-0.4112781E-01) number of electron 320.0000008 magnetization augmentation part 24.2887864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 0.8716 free energy = -0.499530902321E+03 energy without entropy= -0.499530902321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2186227E-02 (-0.8938879E-03) number of electron 320.0000008 magnetization augmentation part 24.2872143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 0.9259 1.9128 free energy = -0.499528716094E+03 energy without entropy= -0.499528716094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5777181E-03 (-0.1014292E-02) number of electron 320.0000008 magnetization augmentation part 24.2872737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 2.1162 0.9054 0.9054 free energy = -0.499528138376E+03 energy without entropy= -0.499528138376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1795001E-03 (-0.2157196E-03) number of electron 320.0000008 magnetization augmentation part 24.2862114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 2.4020 0.9976 0.9976 0.8359 free energy = -0.499527958876E+03 energy without entropy= -0.499527958876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5134309E-05 (-0.3431874E-04) number of electron 320.0000008 magnetization augmentation part 24.2867029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 2.4512 1.1299 1.1299 0.9018 0.9018 free energy = -0.499527964010E+03 energy without entropy= -0.499527964010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 466( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2607354E-05 (-0.2530476E-05) number of electron 320.0000008 magnetization augmentation part 24.2867029 magnetization free energy = -0.499527966618E+03 energy without entropy= -0.499527966618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6633 2 -41.6633 3 -44.7741 4 -44.7741 5-100.1204 6 -96.4562 7-100.1204 8 -96.4562 9 -79.8965 10 -76.0113 11 -79.8965 12 -76.0113 13 -80.2108 14 -75.9240 15 -80.2108 16 -75.9240 17 -79.4383 18 -76.4094 19 -79.4383 20 -76.4094 21 -79.8408 22 -76.3122 23 -79.8408 24 -76.3122 25 -78.4567 26 -76.9764 27 -78.4567 28 -76.9764 29 -78.5458 30 -76.8475 31 -78.5458 32 -76.8475 33 -77.5238 34 -77.3831 35 -77.5238 36 -77.3831 37 -80.7980 38 -80.7520 39 -80.7980 40 -80.7520 41 -80.7341 42 -80.8012 43 -80.7341 44 -80.8012 45 -81.4241 46 -79.9805 47 -81.4241 48 -79.9805 49 -42.4586 50 -39.6245 51 -42.4586 52 -39.6245 53 -42.1894 54 -40.0858 55 -42.1894 56 -40.0858 57 -42.1447 58 -40.1720 59 -42.1447 60 -40.1720 61 -42.2361 62 -40.0767 63 -42.2361 64 -40.0767 65 -41.4750 66 -39.8766 67 -41.4750 68 -39.8766 69 -39.9508 70 -41.0761 71 -39.9508 72 -41.0761 73 -43.6360 74 -44.2644 75 -43.6360 76 -44.2644 77 -44.2204 78 -44.0699 79 -44.2204 80 -44.0699 81 -44.1598 82 -44.2450 83 -44.1598 84 -44.2450 85 -43.5925 86 -44.3500 87 -43.5925 88 -44.3500 89 -45.1750 90 -43.4290 91 -45.1750 92 -43.4290 93 -45.2371 94 -43.2697 95 -45.2371 96 -43.2697 E-fermi : -2.0875 XC(G=0): -4.1977 alpha+bet : -3.1374 Fermi energy: -2.0874869277 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5922 2.00000 2 -28.5738 2.00000 3 -26.1743 2.00000 4 -26.1501 2.00000 5 -25.7666 2.00000 6 -25.6826 2.00000 7 -25.6067 2.00000 8 -25.5233 2.00000 9 -25.5089 2.00000 10 -25.3001 2.00000 11 -25.1638 2.00000 12 -25.1409 2.00000 13 -24.9114 2.00000 14 -24.8874 2.00000 15 -24.6848 2.00000 16 -24.6802 2.00000 17 -24.4660 2.00000 18 -24.4384 2.00000 19 -24.4084 2.00000 20 -24.3840 2.00000 21 -24.1635 2.00000 22 -24.0780 2.00000 23 -23.3090 2.00000 24 -23.2884 2.00000 25 -23.1830 2.00000 26 -23.1793 2.00000 27 -22.2028 2.00000 28 -22.1995 2.00000 29 -21.9430 2.00000 30 -21.9428 2.00000 31 -21.6835 2.00000 32 -21.5543 2.00000 33 -21.5094 2.00000 34 -21.4323 2.00000 35 -20.8817 2.00000 36 -20.6909 2.00000 37 -20.6589 2.00000 38 -20.6082 2.00000 39 -20.4644 2.00000 40 -20.4173 2.00000 41 -14.8828 2.00000 42 -14.5192 2.00000 43 -13.9814 2.00000 44 -13.8723 2.00000 45 -13.8115 2.00000 46 -13.7687 2.00000 47 -13.5365 2.00000 48 -13.2818 2.00000 49 -12.9918 2.00000 50 -12.9318 2.00000 51 -12.8703 2.00000 52 -12.8554 2.00000 53 -12.6772 2.00000 54 -12.6762 2.00000 55 -12.0420 2.00000 56 -11.8890 2.00000 57 -11.8721 2.00000 58 -11.6873 2.00000 59 -11.6493 2.00000 60 -11.2725 2.00000 61 -11.1896 2.00000 62 -11.1732 2.00000 63 -11.1680 2.00000 64 -11.0043 2.00000 65 -10.9283 2.00000 66 -10.9074 2.00000 67 -10.7695 2.00000 68 -10.6620 2.00000 69 -10.5678 2.00000 70 -10.5433 2.00000 71 -10.4065 2.00000 72 -10.3983 2.00000 73 -10.3302 2.00000 74 -10.1861 2.00000 75 -10.1711 2.00000 76 -10.1092 2.00000 77 -10.0238 2.00000 78 -9.8428 2.00000 79 -9.8341 2.00000 80 -9.8261 2.00000 81 -9.7312 2.00000 82 -9.7176 2.00000 83 -9.4653 2.00000 84 -9.3377 2.00000 85 -9.1026 2.00000 86 -8.8980 2.00000 87 -8.8725 2.00000 88 -8.6627 2.00000 89 -8.5759 2.00000 90 -8.5155 2.00000 91 -8.4817 2.00000 92 -8.4506 2.00000 93 -8.3847 2.00000 94 -8.3692 2.00000 95 -8.2847 2.00000 96 -8.2725 2.00000 97 -8.2444 2.00000 98 -8.1588 2.00000 99 -8.0571 2.00000 100 -8.0259 2.00000 101 -8.0257 2.00000 102 -7.9933 2.00000 103 -7.9590 2.00000 104 -7.9137 2.00000 105 -7.8785 2.00000 106 -7.8745 2.00000 107 -7.8045 2.00000 108 -7.7826 2.00000 109 -7.7407 2.00000 110 -7.6607 2.00000 111 -7.6412 2.00000 112 -7.6214 2.00000 113 -7.5457 2.00000 114 -7.4965 2.00000 115 -7.3554 2.00000 116 -7.2880 2.00000 117 -7.0949 2.00000 118 -6.9496 2.00000 119 -6.9440 2.00000 120 -6.8150 2.00000 121 -6.7960 2.00000 122 -6.7475 2.00000 123 -6.7112 2.00000 124 -6.6629 2.00000 125 -6.4600 2.00000 126 -6.4421 2.00000 127 -6.3160 2.00000 128 -6.2797 2.00000 129 -6.2596 2.00000 130 -6.2257 2.00000 131 -6.0879 2.00000 132 -6.0346 2.00000 133 -5.5025 2.00000 134 -5.4249 2.00000 135 -5.3214 2.00000 136 -5.2303 2.00000 137 -5.2021 2.00000 138 -5.1003 2.00000 139 -5.0183 2.00000 140 -4.7759 2.00000 141 -4.7053 2.00000 142 -4.6844 2.00000 143 -4.5192 2.00000 144 -4.4898 2.00000 145 -4.4133 2.00000 146 -4.3877 2.00000 147 -4.2087 2.00000 148 -4.2053 2.00000 149 -4.1753 2.00000 150 -4.1318 2.00000 151 -4.0503 2.00000 152 -4.0400 2.00000 153 -3.7282 2.00000 154 -3.6427 2.00000 155 -2.7532 2.00000 156 -2.7139 2.00000 157 -2.6419 2.00000 158 -2.5296 2.00000 159 -2.3949 2.00000 160 -2.3829 2.00000 161 -1.3419 0.00000 162 0.0114 0.00000 163 0.2164 0.00000 164 0.5808 0.00000 165 1.1852 0.00000 166 1.4590 0.00000 167 1.8998 0.00000 168 1.9003 0.00000 169 1.9808 0.00000 170 2.0872 0.00000 171 2.1186 0.00000 172 2.3893 0.00000 173 2.4821 0.00000 174 2.5215 0.00000 175 2.6528 0.00000 176 2.8281 0.00000 177 2.9119 0.00000 178 2.9407 0.00000 179 3.0062 0.00000 180 3.0689 0.00000 181 3.1494 0.00000 182 3.2338 0.00000 183 3.2850 0.00000 184 3.3744 0.00000 185 3.4370 0.00000 186 3.5946 0.00000 187 3.6493 0.00000 188 3.8274 0.00000 189 3.8776 0.00000 190 3.9011 0.00000 191 3.9931 0.00000 192 4.0506 0.00000 193 4.0978 0.00000 194 4.1819 0.00000 195 4.2548 0.00000 196 4.2763 0.00000 197 4.3436 0.00000 198 4.4602 0.00000 199 4.5174 0.00000 200 4.5876 0.00000 201 4.8600 0.00000 202 4.9864 0.00000 203 5.0950 0.00000 204 5.1147 0.00000 205 5.1518 0.00000 206 5.2056 0.00000 207 5.2773 0.00000 208 5.3245 0.00000 209 5.3984 0.00000 210 5.4041 0.00000 211 5.4050 0.00000 212 5.5047 0.00000 213 5.5252 0.00000 214 5.5497 0.00000 215 5.6454 0.00000 216 5.6500 0.00000 217 5.6749 0.00000 218 5.7933 0.00000 219 5.8047 0.00000 220 5.8077 0.00000 221 5.8317 0.00000 222 5.9208 0.00000 223 6.0275 0.00000 224 6.0790 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5856 2.00000 2 -28.5763 2.00000 3 -26.1670 2.00000 4 -26.1548 2.00000 5 -25.7532 2.00000 6 -25.7139 2.00000 7 -25.5832 2.00000 8 -25.5423 2.00000 9 -25.4616 2.00000 10 -25.3577 2.00000 11 -25.1678 2.00000 12 -25.1559 2.00000 13 -24.9047 2.00000 14 -24.8927 2.00000 15 -24.7427 2.00000 16 -24.7300 2.00000 17 -24.4915 2.00000 18 -24.4762 2.00000 19 -24.2931 2.00000 20 -24.2800 2.00000 21 -24.1456 2.00000 22 -24.0887 2.00000 23 -23.3044 2.00000 24 -23.2940 2.00000 25 -23.1826 2.00000 26 -23.1808 2.00000 27 -22.1982 2.00000 28 -22.1970 2.00000 29 -21.9746 2.00000 30 -21.9713 2.00000 31 -21.6405 2.00000 32 -21.5546 2.00000 33 -21.4961 2.00000 34 -21.4363 2.00000 35 -20.8263 2.00000 36 -20.7283 2.00000 37 -20.6504 2.00000 38 -20.6265 2.00000 39 -20.4563 2.00000 40 -20.4336 2.00000 41 -14.8518 2.00000 42 -14.6856 2.00000 43 -13.9744 2.00000 44 -13.9082 2.00000 45 -13.8120 2.00000 46 -13.7885 2.00000 47 -13.4083 2.00000 48 -13.3265 2.00000 49 -13.1541 2.00000 50 -13.1318 2.00000 51 -12.8836 2.00000 52 -12.8580 2.00000 53 -12.6130 2.00000 54 -12.5533 2.00000 55 -11.9811 2.00000 56 -11.9668 2.00000 57 -11.6510 2.00000 58 -11.5559 2.00000 59 -11.5456 2.00000 60 -11.3231 2.00000 61 -11.2004 2.00000 62 -11.1736 2.00000 63 -11.1202 2.00000 64 -11.0436 2.00000 65 -10.9126 2.00000 66 -10.9119 2.00000 67 -10.7984 2.00000 68 -10.6644 2.00000 69 -10.5195 2.00000 70 -10.5132 2.00000 71 -10.3413 2.00000 72 -10.3174 2.00000 73 -10.2197 2.00000 74 -10.1674 2.00000 75 -10.1653 2.00000 76 -10.1502 2.00000 77 -10.0945 2.00000 78 -10.0251 2.00000 79 -9.7984 2.00000 80 -9.7806 2.00000 81 -9.7214 2.00000 82 -9.6727 2.00000 83 -9.4228 2.00000 84 -9.3755 2.00000 85 -9.0949 2.00000 86 -8.9795 2.00000 87 -8.8415 2.00000 88 -8.7194 2.00000 89 -8.6098 2.00000 90 -8.5412 2.00000 91 -8.4242 2.00000 92 -8.3799 2.00000 93 -8.3791 2.00000 94 -8.3380 2.00000 95 -8.2676 2.00000 96 -8.2600 2.00000 97 -8.2116 2.00000 98 -8.1441 2.00000 99 -8.1014 2.00000 100 -8.0846 2.00000 101 -8.0759 2.00000 102 -8.0288 2.00000 103 -8.0191 2.00000 104 -7.9845 2.00000 105 -7.9093 2.00000 106 -7.8295 2.00000 107 -7.7988 2.00000 108 -7.7350 2.00000 109 -7.6805 2.00000 110 -7.6782 2.00000 111 -7.6592 2.00000 112 -7.6373 2.00000 113 -7.5638 2.00000 114 -7.5435 2.00000 115 -7.4500 2.00000 116 -7.4022 2.00000 117 -7.0174 2.00000 118 -6.9994 2.00000 119 -6.8760 2.00000 120 -6.8064 2.00000 121 -6.7920 2.00000 122 -6.7600 2.00000 123 -6.6408 2.00000 124 -6.6013 2.00000 125 -6.4570 2.00000 126 -6.4563 2.00000 127 -6.3783 2.00000 128 -6.3321 2.00000 129 -6.2431 2.00000 130 -6.2224 2.00000 131 -6.1396 2.00000 132 -6.1194 2.00000 133 -5.5186 2.00000 134 -5.4723 2.00000 135 -5.3069 2.00000 136 -5.2431 2.00000 137 -5.1327 2.00000 138 -5.0890 2.00000 139 -4.9551 2.00000 140 -4.8507 2.00000 141 -4.7006 2.00000 142 -4.6900 2.00000 143 -4.5303 2.00000 144 -4.5251 2.00000 145 -4.4260 2.00000 146 -4.4140 2.00000 147 -4.2441 2.00000 148 -4.2342 2.00000 149 -4.1397 2.00000 150 -4.0775 2.00000 151 -4.0585 2.00000 152 -4.0373 2.00000 153 -3.7030 2.00000 154 -3.6578 2.00000 155 -2.7343 2.00000 156 -2.7164 2.00000 157 -2.6136 2.00000 158 -2.5566 2.00000 159 -2.3978 2.00000 160 -2.3903 2.00000 161 -0.9463 0.00000 162 -0.1279 0.00000 163 0.5462 0.00000 164 0.6257 0.00000 165 0.9441 0.00000 166 1.3898 0.00000 167 1.6373 0.00000 168 1.7436 0.00000 169 1.9424 0.00000 170 2.1701 0.00000 171 2.2330 0.00000 172 2.4013 0.00000 173 2.5515 0.00000 174 2.6216 0.00000 175 2.6426 0.00000 176 2.7314 0.00000 177 2.8807 0.00000 178 2.9909 0.00000 179 3.0940 0.00000 180 3.1318 0.00000 181 3.1549 0.00000 182 3.1953 0.00000 183 3.3572 0.00000 184 3.4312 0.00000 185 3.4426 0.00000 186 3.5843 0.00000 187 3.6080 0.00000 188 3.6680 0.00000 189 3.7844 0.00000 190 3.9379 0.00000 191 4.0981 0.00000 192 4.1731 0.00000 193 4.2595 0.00000 194 4.3186 0.00000 195 4.3397 0.00000 196 4.4412 0.00000 197 4.5101 0.00000 198 4.5116 0.00000 199 4.6324 0.00000 200 4.6739 0.00000 201 4.7394 0.00000 202 4.8642 0.00000 203 4.9074 0.00000 204 5.0139 0.00000 205 5.0162 0.00000 206 5.1682 0.00000 207 5.1911 0.00000 208 5.2414 0.00000 209 5.2740 0.00000 210 5.3224 0.00000 211 5.3431 0.00000 212 5.4100 0.00000 213 5.4879 0.00000 214 5.5991 0.00000 215 5.6593 0.00000 216 5.6671 0.00000 217 5.7602 0.00000 218 5.7933 0.00000 219 5.8123 0.00000 220 5.8770 0.00000 221 5.9127 0.00000 222 5.9432 0.00000 223 5.9787 0.00000 224 6.0466 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5830 2.00000 2 -28.5830 2.00000 3 -26.1614 2.00000 4 -26.1614 2.00000 5 -25.7252 2.00000 6 -25.7252 2.00000 7 -25.6163 2.00000 8 -25.6163 2.00000 9 -25.3160 2.00000 10 -25.3160 2.00000 11 -25.1946 2.00000 12 -25.1946 2.00000 13 -24.8995 2.00000 14 -24.8995 2.00000 15 -24.6815 2.00000 16 -24.6815 2.00000 17 -24.4518 2.00000 18 -24.4518 2.00000 19 -24.3947 2.00000 20 -24.3947 2.00000 21 -24.1185 2.00000 22 -24.1185 2.00000 23 -23.2985 2.00000 24 -23.2985 2.00000 25 -23.1819 2.00000 26 -23.1819 2.00000 27 -22.2010 2.00000 28 -22.2010 2.00000 29 -21.9432 2.00000 30 -21.9432 2.00000 31 -21.6034 2.00000 32 -21.6034 2.00000 33 -21.4985 2.00000 34 -21.4985 2.00000 35 -20.7798 2.00000 36 -20.7798 2.00000 37 -20.6253 2.00000 38 -20.6253 2.00000 39 -20.4430 2.00000 40 -20.4430 2.00000 41 -14.7473 2.00000 42 -14.7473 2.00000 43 -13.8700 2.00000 44 -13.8700 2.00000 45 -13.6847 2.00000 46 -13.6847 2.00000 47 -13.5336 2.00000 48 -13.5336 2.00000 49 -12.9651 2.00000 50 -12.9651 2.00000 51 -12.8477 2.00000 52 -12.8477 2.00000 53 -12.7275 2.00000 54 -12.7275 2.00000 55 -11.9331 2.00000 56 -11.9331 2.00000 57 -11.7273 2.00000 58 -11.7273 2.00000 59 -11.5100 2.00000 60 -11.5100 2.00000 61 -11.1871 2.00000 62 -11.1871 2.00000 63 -11.0826 2.00000 64 -11.0826 2.00000 65 -10.8947 2.00000 66 -10.8947 2.00000 67 -10.7846 2.00000 68 -10.7846 2.00000 69 -10.5278 2.00000 70 -10.5278 2.00000 71 -10.4025 2.00000 72 -10.4025 2.00000 73 -10.2205 2.00000 74 -10.2205 2.00000 75 -10.1647 2.00000 76 -10.1647 2.00000 77 -9.8711 2.00000 78 -9.8711 2.00000 79 -9.8324 2.00000 80 -9.8324 2.00000 81 -9.7977 2.00000 82 -9.7977 2.00000 83 -9.3466 2.00000 84 -9.3466 2.00000 85 -9.0804 2.00000 86 -9.0804 2.00000 87 -8.7083 2.00000 88 -8.7083 2.00000 89 -8.5466 2.00000 90 -8.5466 2.00000 91 -8.4595 2.00000 92 -8.4595 2.00000 93 -8.3359 2.00000 94 -8.3359 2.00000 95 -8.2925 2.00000 96 -8.2925 2.00000 97 -8.1577 2.00000 98 -8.1577 2.00000 99 -8.0568 2.00000 100 -8.0568 2.00000 101 -8.0293 2.00000 102 -8.0293 2.00000 103 -7.8985 2.00000 104 -7.8985 2.00000 105 -7.8750 2.00000 106 -7.8750 2.00000 107 -7.7988 2.00000 108 -7.7988 2.00000 109 -7.7526 2.00000 110 -7.7526 2.00000 111 -7.6278 2.00000 112 -7.6278 2.00000 113 -7.5306 2.00000 114 -7.5306 2.00000 115 -7.3898 2.00000 116 -7.3898 2.00000 117 -7.0504 2.00000 118 -7.0504 2.00000 119 -6.9006 2.00000 120 -6.9006 2.00000 121 -6.7705 2.00000 122 -6.7705 2.00000 123 -6.5871 2.00000 124 -6.5871 2.00000 125 -6.4206 2.00000 126 -6.4206 2.00000 127 -6.3362 2.00000 128 -6.3362 2.00000 129 -6.2444 2.00000 130 -6.2444 2.00000 131 -6.0692 2.00000 132 -6.0692 2.00000 133 -5.4486 2.00000 134 -5.4486 2.00000 135 -5.2791 2.00000 136 -5.2791 2.00000 137 -5.1530 2.00000 138 -5.1530 2.00000 139 -4.9015 2.00000 140 -4.9015 2.00000 141 -4.6550 2.00000 142 -4.6550 2.00000 143 -4.5308 2.00000 144 -4.5308 2.00000 145 -4.3996 2.00000 146 -4.3996 2.00000 147 -4.2370 2.00000 148 -4.2370 2.00000 149 -4.1171 2.00000 150 -4.1171 2.00000 151 -4.0675 2.00000 152 -4.0675 2.00000 153 -3.6864 2.00000 154 -3.6864 2.00000 155 -2.7276 2.00000 156 -2.7276 2.00000 157 -2.5861 2.00000 158 -2.5861 2.00000 159 -2.3952 2.00000 160 -2.3952 2.00000 161 -0.8718 0.00000 162 -0.8718 0.00000 163 0.6091 0.00000 164 0.6091 0.00000 165 1.4722 0.00000 166 1.4722 0.00000 167 1.6874 0.00000 168 1.6874 0.00000 169 2.0478 0.00000 170 2.0478 0.00000 171 2.3011 0.00000 172 2.3011 0.00000 173 2.6225 0.00000 174 2.6225 0.00000 175 2.7041 0.00000 176 2.7041 0.00000 177 2.9204 0.00000 178 2.9204 0.00000 179 3.0544 0.00000 180 3.0544 0.00000 181 3.1249 0.00000 182 3.1249 0.00000 183 3.3492 0.00000 184 3.3492 0.00000 185 3.4740 0.00000 186 3.4740 0.00000 187 3.6213 0.00000 188 3.6213 0.00000 189 3.8448 0.00000 190 3.8448 0.00000 191 4.0111 0.00000 192 4.0111 0.00000 193 4.3500 0.00000 194 4.3500 0.00000 195 4.4099 0.00000 196 4.4099 0.00000 197 4.4803 0.00000 198 4.4803 0.00000 199 4.6360 0.00000 200 4.6360 0.00000 201 4.8267 0.00000 202 4.8267 0.00000 203 4.9163 0.00000 204 4.9163 0.00000 205 4.9979 0.00000 206 4.9979 0.00000 207 5.2364 0.00000 208 5.2364 0.00000 209 5.3953 0.00000 210 5.3953 0.00000 211 5.4431 0.00000 212 5.4431 0.00000 213 5.4885 0.00000 214 5.4885 0.00000 215 5.6693 0.00000 216 5.6693 0.00000 217 5.7764 0.00000 218 5.7764 0.00000 219 5.9506 0.00000 220 5.9506 0.00000 221 6.0333 0.00000 222 6.0333 0.00000 223 6.0787 0.00000 224 6.0787 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5815 2.00000 2 -28.5804 2.00000 3 -26.1606 2.00000 4 -26.1591 2.00000 5 -25.7174 2.00000 6 -25.7152 2.00000 7 -25.6341 2.00000 8 -25.6335 2.00000 9 -25.3128 2.00000 10 -25.2957 2.00000 11 -25.2350 2.00000 12 -25.1859 2.00000 13 -24.9015 2.00000 14 -24.8959 2.00000 15 -24.7575 2.00000 16 -24.7366 2.00000 17 -24.4906 2.00000 18 -24.4695 2.00000 19 -24.2871 2.00000 20 -24.2844 2.00000 21 -24.1159 2.00000 22 -24.1141 2.00000 23 -23.3019 2.00000 24 -23.2955 2.00000 25 -23.1858 2.00000 26 -23.1788 2.00000 27 -22.1991 2.00000 28 -22.1971 2.00000 29 -21.9793 2.00000 30 -21.9703 2.00000 31 -21.6464 2.00000 32 -21.5347 2.00000 33 -21.4712 2.00000 34 -21.4615 2.00000 35 -20.8562 2.00000 36 -20.7257 2.00000 37 -20.6298 2.00000 38 -20.6279 2.00000 39 -20.4649 2.00000 40 -20.4256 2.00000 41 -14.7908 2.00000 42 -14.7820 2.00000 43 -13.8976 2.00000 44 -13.8779 2.00000 45 -13.7679 2.00000 46 -13.7604 2.00000 47 -13.4864 2.00000 48 -13.4324 2.00000 49 -13.1598 2.00000 50 -13.1170 2.00000 51 -12.8949 2.00000 52 -12.8696 2.00000 53 -12.6200 2.00000 54 -12.5588 2.00000 55 -11.9036 2.00000 56 -11.8076 2.00000 57 -11.7221 2.00000 58 -11.7021 2.00000 59 -11.4983 2.00000 60 -11.3262 2.00000 61 -11.2325 2.00000 62 -11.1406 2.00000 63 -11.0998 2.00000 64 -11.0773 2.00000 65 -10.9076 2.00000 66 -10.8854 2.00000 67 -10.8277 2.00000 68 -10.6962 2.00000 69 -10.5684 2.00000 70 -10.4037 2.00000 71 -10.3715 2.00000 72 -10.2417 2.00000 73 -10.2125 2.00000 74 -10.2118 2.00000 75 -10.1613 2.00000 76 -10.1598 2.00000 77 -10.0356 2.00000 78 -10.0187 2.00000 79 -9.8016 2.00000 80 -9.7851 2.00000 81 -9.7662 2.00000 82 -9.7178 2.00000 83 -9.4183 2.00000 84 -9.2584 2.00000 85 -9.1427 2.00000 86 -9.1104 2.00000 87 -8.7692 2.00000 88 -8.7591 2.00000 89 -8.6500 2.00000 90 -8.5637 2.00000 91 -8.3996 2.00000 92 -8.3793 2.00000 93 -8.3468 2.00000 94 -8.3391 2.00000 95 -8.2777 2.00000 96 -8.2689 2.00000 97 -8.1976 2.00000 98 -8.1809 2.00000 99 -8.1314 2.00000 100 -8.1116 2.00000 101 -8.0547 2.00000 102 -8.0071 2.00000 103 -7.9827 2.00000 104 -7.9032 2.00000 105 -7.8761 2.00000 106 -7.8335 2.00000 107 -7.8074 2.00000 108 -7.7506 2.00000 109 -7.6809 2.00000 110 -7.6722 2.00000 111 -7.6622 2.00000 112 -7.6578 2.00000 113 -7.5740 2.00000 114 -7.5188 2.00000 115 -7.4406 2.00000 116 -7.2761 2.00000 117 -7.0912 2.00000 118 -7.0002 2.00000 119 -6.9783 2.00000 120 -6.8187 2.00000 121 -6.7949 2.00000 122 -6.7721 2.00000 123 -6.6354 2.00000 124 -6.5041 2.00000 125 -6.4860 2.00000 126 -6.4266 2.00000 127 -6.4065 2.00000 128 -6.3764 2.00000 129 -6.2381 2.00000 130 -6.2258 2.00000 131 -6.1316 2.00000 132 -6.1161 2.00000 133 -5.5431 2.00000 134 -5.4499 2.00000 135 -5.3068 2.00000 136 -5.2242 2.00000 137 -5.1180 2.00000 138 -5.1146 2.00000 139 -4.9619 2.00000 140 -4.8599 2.00000 141 -4.6848 2.00000 142 -4.6750 2.00000 143 -4.5575 2.00000 144 -4.5469 2.00000 145 -4.4755 2.00000 146 -4.3627 2.00000 147 -4.2026 2.00000 148 -4.1970 2.00000 149 -4.1580 2.00000 150 -4.1212 2.00000 151 -4.0951 2.00000 152 -4.0006 2.00000 153 -3.7025 2.00000 154 -3.6532 2.00000 155 -2.7273 2.00000 156 -2.7233 2.00000 157 -2.6355 2.00000 158 -2.5325 2.00000 159 -2.4094 2.00000 160 -2.3752 2.00000 161 -0.5825 0.00000 162 -0.5381 0.00000 163 0.3954 0.00000 164 0.5474 0.00000 165 1.1193 0.00000 166 1.1789 0.00000 167 1.7715 0.00000 168 1.9273 0.00000 169 2.0750 0.00000 170 2.1484 0.00000 171 2.2355 0.00000 172 2.3952 0.00000 173 2.5420 0.00000 174 2.5856 0.00000 175 2.7778 0.00000 176 2.8192 0.00000 177 2.9359 0.00000 178 2.9797 0.00000 179 3.0971 0.00000 180 3.1693 0.00000 181 3.2006 0.00000 182 3.2220 0.00000 183 3.3920 0.00000 184 3.3932 0.00000 185 3.4827 0.00000 186 3.5961 0.00000 187 3.6141 0.00000 188 3.6996 0.00000 189 3.7317 0.00000 190 3.7955 0.00000 191 3.9903 0.00000 192 4.0507 0.00000 193 4.1801 0.00000 194 4.2246 0.00000 195 4.3209 0.00000 196 4.4254 0.00000 197 4.5485 0.00000 198 4.5691 0.00000 199 4.6911 0.00000 200 4.7037 0.00000 201 4.8110 0.00000 202 4.8302 0.00000 203 4.8705 0.00000 204 4.8981 0.00000 205 4.9790 0.00000 206 5.0894 0.00000 207 5.1060 0.00000 208 5.1658 0.00000 209 5.2593 0.00000 210 5.3702 0.00000 211 5.4374 0.00000 212 5.4745 0.00000 213 5.5373 0.00000 214 5.5390 0.00000 215 5.5934 0.00000 216 5.5998 0.00000 217 5.6666 0.00000 218 5.7360 0.00000 219 5.7691 0.00000 220 5.8124 0.00000 221 5.8232 0.00000 222 5.9064 0.00000 223 5.9361 0.00000 224 5.9970 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.977 -0.002 0.009 -0.009 -0.003 0.019 -0.018 -0.000 -0.002 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.003 10.344 -0.001 -0.001 14.567 -0.001 -0.001 0.005 0.019 -0.001 10.345 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.001 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.004 -0.035 0.032 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.024 0.015 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.004 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.004 -0.011 -0.035 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.001 -0.000 0.015 -0.006 0.032 -0.002 0.000 -0.014 0.113 -0.000 0.002 -0.012 -0.008 -0.003 0.005 -0.015 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.002 -0.005 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.024 0.001 -0.004 0.015 -0.015 0.000 -0.002 0.002 0.011 0.004 -0.004 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288265 Edisp (eV): -5.43429 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81644.39098 82151.88435-88721.52677 -359.83375 252.56580 443.86176 Hartree 86389.58966 86778.69244-80871.16411 -224.83637 106.89927 272.48169 E(xc) -1471.31126 -1470.63750 -1473.76965 -0.60840 0.76165 1.31484 Local ************************165228.94025 569.31445 -318.36766 -685.70864 n-local -842.41067 -834.62134 -859.63554 -1.94522 -2.34060 0.85012 augment 207.35787 208.40336 219.87869 0.90921 -2.74523 -1.78798 Kinetic 6075.72735 6078.49115 6268.49092 15.41369 -36.68140 -30.49465 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84359 -6.81321 -5.97288 0.14845 -0.12276 0.02253 ------------------------------------------------------------------------------------- Total 4.61694 3.22494 -2.02043 -1.43794 -0.03094 0.53966 in kB 3.98536 2.78377 -1.74404 -1.24124 -0.02671 0.46584 external pressure = 1.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.650E+01 -.140E+01 0.149E+03 -.546E+01 0.156E+01 -.150E+03 -.116E+01 -.152E+00 0.120E+01 -.107E-03 -.277E-03 -.552E-02 0.650E+01 -.140E+01 0.149E+03 -.546E+01 0.156E+01 -.150E+03 -.116E+01 -.152E+00 0.120E+01 -.107E-03 -.277E-03 -.552E-02 -.566E+01 0.163E+01 -.290E+03 0.549E+01 -.215E+01 0.289E+03 0.175E+00 0.533E+00 0.114E+01 -.233E-03 -.155E-03 0.125E-02 -.566E+01 0.163E+01 -.290E+03 0.549E+01 -.215E+01 0.289E+03 0.175E+00 0.533E+00 0.114E+01 -.233E-03 -.155E-03 0.125E-02 -.294E+01 -.968E+00 -.298E+03 0.243E+01 0.293E+01 0.292E+03 0.525E+00 -.180E+01 0.598E+01 0.425E-03 -.557E-03 0.595E-02 -.485E+01 0.702E+01 0.997E+03 0.347E+01 -.860E+01 -.100E+04 0.145E+01 0.157E+01 0.434E+01 -.635E-02 0.556E-02 -.281E-01 -.294E+01 -.968E+00 -.298E+03 0.243E+01 0.293E+01 0.292E+03 0.525E+00 -.180E+01 0.598E+01 0.425E-03 -.557E-03 0.595E-02 -.485E+01 0.702E+01 0.997E+03 0.347E+01 -.860E+01 -.100E+04 0.145E+01 0.157E+01 0.434E+01 -.635E-02 0.556E-02 -.281E-01 -.190E+03 0.119E+03 -.222E+03 0.227E+03 -.142E+03 0.214E+03 -.362E+02 0.222E+02 0.771E+01 -.158E-02 0.101E-02 0.756E-02 0.204E+03 -.119E+03 0.122E+04 -.238E+03 0.142E+03 -.125E+04 0.340E+02 -.231E+02 0.267E+02 -.258E-02 -.191E-02 -.300E-01 -.190E+03 0.119E+03 -.222E+03 0.227E+03 -.142E+03 0.214E+03 -.362E+02 0.222E+02 0.771E+01 -.158E-02 0.101E-02 0.756E-02 0.204E+03 -.119E+03 0.122E+04 -.238E+03 0.142E+03 -.125E+04 0.340E+02 -.231E+02 0.267E+02 -.258E-02 -.191E-02 -.300E-01 0.632E+01 -.829E+02 -.880E+03 -.671E+01 0.929E+02 0.910E+03 0.387E+00 -.100E+02 -.302E+02 -.732E-03 -.113E-02 0.697E-02 -.268E+02 0.239E+03 0.122E+04 0.321E+02 -.282E+03 -.125E+04 -.529E+01 0.428E+02 0.267E+02 0.818E-02 -.974E-02 -.144E-01 0.632E+01 -.829E+02 -.880E+03 -.671E+01 0.929E+02 0.910E+03 0.387E+00 -.100E+02 -.302E+02 -.732E-03 -.113E-02 0.697E-02 -.268E+02 0.239E+03 0.122E+04 0.321E+02 -.282E+03 -.125E+04 -.529E+01 0.428E+02 0.267E+02 0.818E-02 -.974E-02 -.144E-01 -.184E+02 -.211E+03 0.941E+01 0.221E+02 0.253E+03 -.386E+02 -.369E+01 -.420E+02 0.292E+02 0.231E-02 0.467E-03 0.430E-02 0.791E+02 0.823E+02 0.451E+03 -.883E+02 -.938E+02 -.420E+03 0.926E+01 0.115E+02 -.313E+02 0.984E-03 0.975E-03 -.168E-01 -.184E+02 -.211E+03 0.941E+01 0.221E+02 0.253E+03 -.386E+02 -.369E+01 -.420E+02 0.292E+02 0.231E-02 0.467E-03 0.430E-02 0.791E+02 0.823E+02 0.451E+03 -.883E+02 -.938E+02 -.420E+03 0.926E+01 0.115E+02 -.313E+02 0.984E-03 0.975E-03 -.168E-01 0.173E+03 0.135E+03 -.191E+03 -.208E+03 -.160E+03 0.179E+03 0.348E+02 0.252E+02 0.126E+02 -.258E-03 0.410E-03 0.426E-02 -.229E+03 -.114E+03 0.104E+04 0.263E+03 0.135E+03 -.105E+04 -.335E+02 -.217E+02 0.774E+01 0.377E-02 -.120E-02 -.214E-01 0.173E+03 0.135E+03 -.191E+03 -.208E+03 -.160E+03 0.179E+03 0.348E+02 0.252E+02 0.126E+02 -.258E-03 0.410E-03 0.426E-02 -.229E+03 -.114E+03 0.104E+04 0.263E+03 0.135E+03 -.105E+04 -.335E+02 -.217E+02 0.774E+01 0.377E-02 -.120E-02 -.214E-01 -.256E+01 -.182E+02 0.186E+03 -.129E+02 0.936E+01 -.220E+03 0.155E+02 0.876E+01 0.337E+02 0.114E-02 -.466E-03 -.438E-02 0.256E+02 0.114E+02 0.639E+03 -.234E+02 -.144E+02 -.608E+03 -.222E+01 0.305E+01 -.316E+02 0.243E-02 0.243E-02 -.270E-01 -.256E+01 -.182E+02 0.186E+03 -.129E+02 0.936E+01 -.220E+03 0.155E+02 0.876E+01 0.337E+02 0.114E-02 -.466E-03 -.438E-02 0.256E+02 0.114E+02 0.639E+03 -.234E+02 -.144E+02 -.608E+03 -.222E+01 0.305E+01 -.316E+02 0.243E-02 0.243E-02 -.270E-01 -.291E+02 0.569E+02 0.117E+03 0.585E+02 -.793E+02 -.964E+02 -.294E+02 0.224E+02 -.203E+02 -.164E-02 -.501E-02 -.107E-01 0.499E+02 -.510E+02 0.782E+03 -.763E+02 0.609E+02 -.776E+03 0.265E+02 -.987E+01 -.674E+01 0.181E-02 0.122E-02 -.223E-01 -.291E+02 0.569E+02 0.117E+03 0.585E+02 -.793E+02 -.964E+02 -.294E+02 0.224E+02 -.203E+02 -.164E-02 -.501E-02 -.107E-01 0.499E+02 -.510E+02 0.782E+03 -.763E+02 0.609E+02 -.776E+03 0.265E+02 -.987E+01 -.674E+01 0.181E-02 0.122E-02 -.223E-01 0.522E+02 -.291E+02 0.176E+03 -.745E+02 0.402E+02 -.148E+03 0.223E+02 -.111E+02 -.283E+02 0.222E-02 0.258E-02 -.851E-02 -.471E+02 -.161E+02 0.498E+03 0.332E+02 0.366E+01 -.470E+03 0.139E+02 0.125E+02 -.281E+02 0.449E-02 0.685E-03 -.156E-01 0.522E+02 -.291E+02 0.176E+03 -.745E+02 0.402E+02 -.148E+03 0.223E+02 -.111E+02 -.283E+02 0.222E-02 0.258E-02 -.851E-02 -.471E+02 -.161E+02 0.498E+03 0.332E+02 0.366E+01 -.470E+03 0.139E+02 0.125E+02 -.281E+02 0.449E-02 0.685E-03 -.156E-01 -.625E+01 0.426E+00 -.809E+03 -.110E+02 0.227E+01 0.837E+03 0.173E+02 -.269E+01 -.279E+02 -.316E-02 0.117E-03 0.741E-02 0.487E+02 -.102E+02 -.110E+04 -.671E+02 0.256E+02 0.113E+04 0.183E+02 -.153E+02 -.311E+02 -.299E-02 -.381E-02 0.178E-02 -.625E+01 0.426E+00 -.809E+03 -.110E+02 0.227E+01 0.837E+03 0.173E+02 -.269E+01 -.279E+02 -.316E-02 0.117E-03 0.741E-02 0.487E+02 -.102E+02 -.110E+04 -.671E+02 0.256E+02 0.113E+04 0.183E+02 -.153E+02 -.311E+02 -.299E-02 -.381E-02 0.178E-02 -.108E+01 -.238E+01 -.743E+03 0.185E+02 0.549E+01 0.770E+03 -.175E+02 -.312E+01 -.268E+02 -.232E-02 0.100E-03 0.923E-03 -.358E+02 0.136E+02 -.110E+04 0.568E+02 0.640E+01 0.113E+04 -.209E+02 -.199E+02 -.259E+02 -.612E-02 0.601E-03 0.127E-02 -.108E+01 -.238E+01 -.743E+03 0.185E+02 0.549E+01 0.770E+03 -.175E+02 -.312E+01 -.268E+02 -.232E-02 0.100E-03 0.923E-03 -.358E+02 0.136E+02 -.110E+04 0.568E+02 0.640E+01 0.113E+04 -.209E+02 -.199E+02 -.259E+02 -.612E-02 0.601E-03 0.127E-02 -.590E+02 -.274E+00 -.114E+04 0.984E+02 -.136E+02 0.113E+04 -.393E+02 0.139E+02 0.981E+01 -.121E-01 0.739E-02 -.304E-02 0.751E+01 -.795E+01 -.415E+03 -.642E+01 0.217E+02 0.441E+03 -.109E+01 -.138E+02 -.262E+02 -.893E-03 -.437E-03 0.673E-02 -.590E+02 -.274E+00 -.114E+04 0.984E+02 -.136E+02 0.113E+04 -.393E+02 0.139E+02 0.981E+01 -.121E-01 0.739E-02 -.304E-02 0.751E+01 -.795E+01 -.415E+03 -.642E+01 0.217E+02 0.441E+03 -.109E+01 -.138E+02 -.262E+02 -.893E-03 -.437E-03 0.673E-02 0.712E+01 -.585E+02 -.215E+02 -.877E+01 0.653E+02 0.261E+02 0.166E+01 -.681E+01 -.460E+01 0.532E-04 -.532E-04 -.270E-03 -.315E+01 0.183E+02 0.172E+03 0.538E+01 -.220E+02 -.176E+03 -.231E+01 0.368E+01 0.407E+01 0.234E-03 -.470E-03 -.540E-02 0.712E+01 -.585E+02 -.215E+02 -.877E+01 0.653E+02 0.261E+02 0.166E+01 -.681E+01 -.460E+01 0.532E-04 -.532E-04 -.270E-03 -.315E+01 0.183E+02 0.172E+03 0.538E+01 -.220E+02 -.176E+03 -.231E+01 0.368E+01 0.407E+01 0.234E-03 -.470E-03 -.540E-02 -.479E+02 0.259E+02 -.680E+01 0.539E+02 -.301E+02 0.103E+02 -.607E+01 0.427E+01 -.340E+01 -.607E-04 0.503E-04 -.494E-03 0.298E+02 -.152E+02 0.172E+03 -.340E+02 0.190E+02 -.177E+03 0.414E+01 -.374E+01 0.445E+01 0.469E-03 -.310E-03 -.410E-02 -.479E+02 0.259E+02 -.680E+01 0.539E+02 -.301E+02 0.103E+02 -.607E+01 0.427E+01 -.340E+01 -.607E-04 0.503E-04 -.494E-03 0.298E+02 -.152E+02 0.172E+03 -.340E+02 0.190E+02 -.177E+03 0.414E+01 -.374E+01 0.445E+01 0.469E-03 -.310E-03 -.410E-02 0.559E+02 0.334E+02 0.865E+02 -.616E+02 -.363E+02 -.919E+02 0.571E+01 0.283E+01 0.526E+01 0.252E-03 -.190E-03 -.175E-02 -.362E+02 -.231E+02 0.112E+03 0.425E+02 0.270E+02 -.111E+03 -.628E+01 -.390E+01 -.922E+00 -.438E-03 -.974E-04 -.394E-02 0.559E+02 0.334E+02 0.865E+02 -.616E+02 -.363E+02 -.919E+02 0.571E+01 0.283E+01 0.526E+01 0.252E-03 -.190E-03 -.175E-02 -.362E+02 -.231E+02 0.112E+03 0.425E+02 0.270E+02 -.111E+03 -.628E+01 -.390E+01 -.922E+00 -.438E-03 -.974E-04 -.394E-02 0.187E+02 -.619E+02 0.495E+01 -.208E+02 0.697E+02 -.360E+01 0.208E+01 -.782E+01 -.133E+01 -.142E-03 -.755E-04 -.739E-03 -.135E+02 0.284E+02 0.192E+03 0.147E+02 -.344E+02 -.196E+03 -.113E+01 0.601E+01 0.436E+01 -.139E-03 0.177E-03 -.418E-02 0.187E+02 -.619E+02 0.495E+01 -.208E+02 0.697E+02 -.360E+01 0.208E+01 -.782E+01 -.133E+01 -.142E-03 -.755E-04 -.739E-03 -.135E+02 0.284E+02 0.192E+03 0.147E+02 -.344E+02 -.196E+03 -.113E+01 0.601E+01 0.436E+01 -.139E-03 0.177E-03 -.418E-02 -.720E+02 -.113E+02 0.662E+02 0.797E+02 0.117E+02 -.684E+02 -.765E+01 -.457E+00 0.230E+01 0.113E-03 0.260E-03 -.206E-02 0.129E+01 -.580E+01 0.158E+03 -.460E+01 0.639E+01 -.163E+03 0.329E+01 -.640E+00 0.468E+01 -.364E-03 0.113E-03 -.431E-02 -.720E+02 -.113E+02 0.662E+02 0.797E+02 0.117E+02 -.684E+02 -.765E+01 -.457E+00 0.230E+01 0.113E-03 0.260E-03 -.206E-02 0.129E+01 -.580E+01 0.158E+03 -.460E+01 0.639E+01 -.163E+03 0.329E+01 -.640E+00 0.468E+01 -.364E-03 0.113E-03 -.431E-02 0.260E+02 0.233E+02 0.772E+02 -.280E+02 -.269E+02 -.805E+02 0.199E+01 0.360E+01 0.341E+01 -.194E-03 -.721E-04 -.272E-02 -.599E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.359E+01 0.188E+01 0.515E-03 0.148E-03 -.334E-02 0.260E+02 0.233E+02 0.772E+02 -.280E+02 -.269E+02 -.805E+02 0.199E+01 0.360E+01 0.341E+01 -.194E-03 -.721E-04 -.272E-02 -.599E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.359E+01 0.188E+01 0.515E-03 0.148E-03 -.334E-02 0.879E-01 -.186E+02 -.527E+02 -.108E+01 0.227E+02 0.474E+02 0.992E+00 -.415E+01 0.529E+01 -.109E-03 0.196E-03 0.977E-03 0.231E+02 0.592E+02 -.137E+03 -.239E+02 -.661E+02 0.134E+03 0.784E+00 0.692E+01 0.325E+01 -.173E-03 -.634E-04 0.741E-03 0.879E-01 -.186E+02 -.527E+02 -.108E+01 0.227E+02 0.474E+02 0.992E+00 -.415E+01 0.529E+01 -.109E-03 0.196E-03 0.977E-03 0.231E+02 0.592E+02 -.137E+03 -.239E+02 -.661E+02 0.134E+03 0.784E+00 0.692E+01 0.325E+01 -.173E-03 -.634E-04 0.741E-03 -.494E+02 0.166E+02 -.108E+03 0.554E+02 -.208E+02 0.107E+03 -.610E+01 0.417E+01 0.164E+01 0.269E-03 -.141E-03 0.104E-02 -.449E+02 -.206E+02 -.148E+03 0.511E+02 0.230E+02 0.144E+03 -.608E+01 -.239E+01 0.319E+01 -.719E-05 -.137E-03 0.697E-03 -.494E+02 0.166E+02 -.108E+03 0.554E+02 -.208E+02 0.107E+03 -.610E+01 0.417E+01 0.164E+01 0.269E-03 -.141E-03 0.104E-02 -.449E+02 -.206E+02 -.148E+03 0.511E+02 0.230E+02 0.144E+03 -.608E+01 -.239E+01 0.319E+01 -.719E-05 -.137E-03 0.697E-03 0.483E+02 0.153E+02 -.103E+03 -.544E+02 -.194E+02 0.102E+03 0.615E+01 0.414E+01 0.130E+01 0.311E-03 0.271E-03 0.102E-02 0.510E+02 -.165E+02 -.148E+03 -.576E+02 0.186E+02 0.144E+03 0.645E+01 -.212E+01 0.348E+01 0.184E-03 0.421E-04 0.858E-03 0.483E+02 0.153E+02 -.103E+03 -.544E+02 -.194E+02 0.102E+03 0.615E+01 0.414E+01 0.130E+01 0.311E-03 0.271E-03 0.102E-02 0.510E+02 -.165E+02 -.148E+03 -.576E+02 0.186E+02 0.144E+03 0.645E+01 -.212E+01 0.348E+01 0.184E-03 0.421E-04 0.858E-03 -.282E+01 -.147E+02 -.373E+02 0.404E+01 0.186E+02 0.316E+02 -.119E+01 -.386E+01 0.561E+01 -.262E-03 -.328E-03 0.130E-02 -.143E+02 0.704E+02 -.164E+03 0.146E+02 -.784E+02 0.162E+03 -.307E+00 0.780E+01 0.164E+01 -.213E-04 0.127E-03 0.508E-03 -.282E+01 -.147E+02 -.373E+02 0.404E+01 0.186E+02 0.316E+02 -.119E+01 -.386E+01 0.561E+01 -.262E-03 -.328E-03 0.130E-02 -.143E+02 0.704E+02 -.164E+03 0.146E+02 -.784E+02 0.162E+03 -.307E+00 0.780E+01 0.164E+01 -.213E-04 0.127E-03 0.508E-03 0.245E+02 -.733E+02 -.182E+03 -.274E+02 0.811E+02 0.181E+03 0.292E+01 -.770E+01 0.130E+01 -.326E-03 -.447E-03 0.198E-03 0.401E+02 0.100E+02 -.970E+00 -.467E+02 -.115E+02 -.350E+01 0.662E+01 0.143E+01 0.443E+01 0.676E-04 0.103E-03 0.102E-02 0.245E+02 -.733E+02 -.182E+03 -.274E+02 0.811E+02 0.181E+03 0.292E+01 -.770E+01 0.130E+01 -.326E-03 -.447E-03 0.198E-03 0.401E+02 0.100E+02 -.970E+00 -.467E+02 -.115E+02 -.350E+01 0.662E+01 0.143E+01 0.443E+01 0.676E-04 0.103E-03 0.102E-02 0.551E+02 0.350E+02 -.239E+03 -.605E+02 -.391E+02 0.244E+03 0.553E+01 0.398E+01 -.491E+01 -.152E-03 0.382E-03 -.322E-03 -.325E+02 0.188E+02 -.108E+02 0.389E+02 -.213E+02 0.685E+01 -.632E+01 0.251E+01 0.383E+01 -.788E-04 -.925E-04 0.105E-02 0.551E+02 0.350E+02 -.239E+03 -.605E+02 -.391E+02 0.244E+03 0.553E+01 0.398E+01 -.491E+01 -.152E-03 0.382E-03 -.322E-03 -.325E+02 0.188E+02 -.108E+02 0.389E+02 -.213E+02 0.685E+01 -.632E+01 0.251E+01 0.383E+01 -.788E-04 -.925E-04 0.105E-02 ----------------------------------------------------------------------------------------------- -.394E+01 0.122E+02 0.196E+03 -.121E-12 -.313E-12 -.605E-11 0.397E+01 -.122E+02 -.195E+03 -.266E-01 -.349E-02 -.367E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02435 -0.19394 15.18662 -0.102661 0.012102 0.016307 3.58089 4.75635 15.18662 -0.102661 0.012102 0.016307 6.76312 9.18413 21.23234 -0.020890 0.011619 -0.029368 3.15789 4.23384 21.23234 -0.020890 0.011619 -0.029368 3.16309 8.15377 18.98895 0.019497 0.162839 0.058443 4.10371 1.41005 12.83974 0.071442 -0.006074 0.137429 6.76832 3.20348 18.98895 0.019497 0.162839 0.058443 0.49848 6.36034 12.83974 0.071442 -0.006074 0.137429 0.79710 2.38960 18.86148 0.015320 -0.048153 0.018651 6.63518 7.16866 12.24490 -0.000193 -0.095742 -0.028157 4.40233 7.33989 18.86148 0.015320 -0.048153 0.018651 3.02994 2.21836 12.24490 -0.000193 -0.095742 -0.028157 3.12974 8.65403 20.48258 -0.003247 0.006183 0.011843 4.31776 0.11416 12.20454 0.063028 -0.076742 -0.023955 6.73497 3.70373 20.48258 -0.003247 0.006183 0.011843 0.71252 5.06446 12.20454 0.063028 -0.076742 -0.023955 3.18178 9.34259 18.16882 -0.000096 0.028248 -0.008205 3.70529 1.10329 14.31684 0.044603 -0.002058 -0.058327 6.78702 4.39230 18.16882 -0.000096 0.028248 -0.008205 0.10005 6.05358 14.31684 0.044603 -0.002058 -0.058327 1.97862 7.29173 18.78513 -0.006445 -0.037510 0.001770 5.37057 2.22896 12.88729 -0.067661 -0.094675 -0.003406 5.58385 2.34143 18.78513 -0.006445 -0.037510 0.001770 1.76533 7.17925 12.88729 -0.067661 -0.094675 -0.003406 1.28173 0.63238 16.63064 -0.015003 -0.066337 -0.030970 5.70116 8.66518 14.09045 0.032555 -0.008425 -0.127288 4.88697 5.58267 16.63064 -0.015003 -0.066337 -0.030970 2.09592 3.71489 14.09045 0.032555 -0.008425 -0.127288 1.91303 4.94400 16.53980 0.041870 0.048348 0.012270 5.04324 4.65419 13.87287 0.101333 0.038009 -0.048031 5.51826 -0.00629 16.53980 0.041870 0.048348 0.012270 1.43801 9.60448 13.87287 0.101333 0.038009 -0.048031 0.72181 7.81587 16.00019 -0.021752 -0.017370 -0.074231 6.93406 1.88111 14.82893 0.000103 0.066149 -0.080738 4.32705 2.86557 16.00019 -0.021752 -0.017370 -0.074231 3.32883 6.83140 14.82893 0.000103 0.066149 -0.080738 1.12522 0.60873 20.74952 0.039063 -0.007323 0.026381 1.05077 7.82206 21.91073 -0.075060 0.001657 0.059736 4.73045 5.55902 20.74952 0.039063 -0.007323 0.026381 4.65600 2.87176 21.91073 -0.075060 0.001657 0.059736 1.56429 5.48127 20.56818 -0.074644 -0.016250 0.023815 1.63911 3.01595 22.04175 0.107601 0.062774 0.053652 5.16952 0.53097 20.56818 -0.074644 -0.016250 0.023815 5.24435 7.96625 22.04175 0.107601 0.062774 0.053652 2.88593 5.33693 23.07324 0.014154 -0.009553 -0.010671 3.22397 3.39898 19.39867 0.002761 0.000526 0.044226 6.49116 0.38664 23.07324 0.014154 -0.009553 -0.010671 6.82920 8.34928 19.39867 0.002761 0.000526 0.044226 1.10424 1.41438 17.18051 -0.014710 -0.011767 -0.015745 6.11194 8.02889 13.38343 -0.069080 0.065718 0.104607 4.70948 6.36467 17.18051 -0.014710 -0.011767 -0.015745 2.50671 3.07860 13.38343 -0.069080 0.065718 0.104607 2.00697 0.13496 17.06070 -0.064999 0.052336 0.032464 5.12311 9.20134 13.46330 0.026891 0.084420 -0.012008 5.61220 5.08525 17.06070 -0.064999 0.052336 0.032464 1.51787 4.25105 13.46330 0.026891 0.084420 -0.012008 1.22498 4.62529 15.91864 -0.062533 -0.010567 -0.070779 5.89168 5.16316 13.98960 -0.029260 -0.001247 0.030659 4.83022 9.57558 15.91864 -0.062533 -0.010567 -0.070779 2.28644 0.21287 13.98960 -0.029260 -0.001247 0.030659 1.65372 5.87800 16.68716 0.022653 0.018916 0.001110 5.20871 3.85195 13.30552 0.000513 -0.007040 -0.024421 5.25896 0.92770 16.68716 0.022653 0.018916 0.001110 1.60347 8.80224 13.30552 0.000513 -0.007040 -0.024421 1.66237 7.86909 15.71317 -0.038854 0.009690 0.027425 6.33824 2.00310 13.98535 -0.029795 -0.049511 0.059655 5.26760 2.91879 15.71317 -0.038854 0.009690 0.027425 2.73300 6.95339 13.98535 -0.029795 -0.049511 0.059655 0.36762 7.10629 15.30694 0.011021 0.043490 0.055453 0.57163 2.32143 14.58872 0.015765 0.020363 0.033425 3.97286 2.15599 15.30694 0.011021 0.043490 0.055453 4.17686 7.27173 14.58872 0.015765 0.020363 0.033425 0.98303 1.22636 19.95540 -0.012564 -0.035303 0.015321 0.95648 6.93254 21.47936 -0.015596 -0.044640 0.001341 4.58826 6.17665 19.95540 -0.012564 -0.035303 0.015321 4.56171 1.98225 21.47936 -0.015596 -0.044640 0.001341 1.92497 0.06147 20.52171 -0.030770 -0.006345 0.035342 1.88498 8.14142 21.45624 0.056430 0.032095 -0.022567 5.53020 5.01177 20.52171 -0.030770 -0.006345 0.035342 5.49021 3.19112 21.45624 0.056430 0.032095 -0.022567 0.75412 4.93295 20.38500 0.038428 0.014528 0.020712 0.80201 3.28165 21.57792 -0.132329 0.007912 -0.120654 4.35935 -0.01734 20.38500 0.038428 0.014528 0.020712 4.40724 8.23194 21.57792 -0.132329 0.007912 -0.120654 1.72948 6.04869 19.74665 0.050510 0.028343 -0.022090 1.67136 2.05472 21.82678 0.024060 -0.157142 -0.040764 5.33472 1.09839 19.74665 0.050510 0.028343 -0.022090 5.27659 7.00502 21.82678 0.024060 -0.157142 -0.040764 2.52421 6.23207 22.92752 -0.001112 0.083544 0.010196 2.42501 3.21822 18.85545 -0.010957 0.002811 -0.006492 6.12945 1.28177 22.92752 -0.001112 0.083544 0.010196 6.03024 8.16851 18.85545 -0.010957 0.002811 -0.006492 -1.37862 -0.05435 23.63930 0.099384 -0.111152 0.012685 0.41742 8.02577 18.91191 0.001222 0.018308 -0.046049 2.22661 4.89595 23.63930 0.099384 -0.111152 0.012685 4.02266 3.07547 18.91191 0.001222 0.018308 -0.046049 ----------------------------------------------------------------------------------- total drift: 0.000995 -0.002208 -0.002922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9622576752 eV energy without entropy= -504.9622576752 energy(sigma->0) = -504.96225768 d Force = 0.3069851E-02[-0.258E-02, 0.872E-02] d Energy = 0.2975054E-02 0.948E-04 d Force =-0.7168101E+02[-0.715E+02,-0.718E+02] d Ewald =-0.7168057E+02-0.439E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1617631E-01 (-0.1051111E+01) number of electron 320.0000001 magnetization augmentation part 24.2850964 magnetization free energy = -0.499511787699E+03 energy without entropy= -0.499511787699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2300371E-01 (-0.2546355E-01) number of electron 320.0000001 magnetization augmentation part 24.2861691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 0.8533 free energy = -0.499534791413E+03 energy without entropy= -0.499534791413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1218710E-02 (-0.5990363E-03) number of electron 320.0000001 magnetization augmentation part 24.2859600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 0.9267 1.6640 free energy = -0.499533572703E+03 energy without entropy= -0.499533572703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3016432E-03 (-0.5339197E-03) number of electron 320.0000001 magnetization augmentation part 24.2858184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 1.9619 0.9149 0.9149 free energy = -0.499533271060E+03 energy without entropy= -0.499533271060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7622132E-04 (-0.1018063E-03) number of electron 320.0000001 magnetization augmentation part 24.2854903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.4173 0.9975 0.9975 0.8383 free energy = -0.499533194839E+03 energy without entropy= -0.499533194839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2870054E-04 (-0.1765121E-04) number of electron 320.0000001 magnetization augmentation part 24.2857532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 2.4141 1.1196 1.1196 0.9076 0.9076 free energy = -0.499533223539E+03 energy without entropy= -0.499533223539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 467( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.8737479E-05 (-0.1160586E-05) number of electron 320.0000001 magnetization augmentation part 24.2857532 magnetization free energy = -0.499533232277E+03 energy without entropy= -0.499533232277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6600 2 -41.6600 3 -44.7720 4 -44.7720 5-100.1225 6 -96.4631 7-100.1225 8 -96.4631 9 -79.8892 10 -76.0085 11 -79.8892 12 -76.0085 13 -80.2213 14 -75.9291 15 -80.2213 16 -75.9291 17 -79.4521 18 -76.4115 19 -79.4521 20 -76.4115 21 -79.8319 22 -76.3260 23 -79.8319 24 -76.3260 25 -78.4582 26 -76.9569 27 -78.4582 28 -76.9569 29 -78.5477 30 -76.8445 31 -78.5477 32 -76.8445 33 -77.5289 34 -77.3816 35 -77.5289 36 -77.3816 37 -80.8044 38 -80.7516 39 -80.8044 40 -80.7516 41 -80.7357 42 -80.7964 43 -80.7357 44 -80.7964 45 -81.4172 46 -79.9832 47 -81.4172 48 -79.9832 49 -42.4551 50 -39.6498 51 -42.4551 52 -39.6498 53 -42.1987 54 -40.0217 55 -42.1987 56 -40.0217 57 -42.1285 58 -40.1803 59 -42.1285 60 -40.1803 61 -42.2413 62 -40.0753 63 -42.2413 64 -40.0753 65 -41.4851 66 -39.8923 67 -41.4851 68 -39.8923 69 -39.9687 70 -41.0714 71 -39.9687 72 -41.0714 73 -43.6429 74 -44.2659 75 -43.6429 76 -44.2659 77 -44.2350 78 -44.0539 79 -44.2350 80 -44.0539 81 -44.1789 82 -44.2128 83 -44.1789 84 -44.2128 85 -43.6000 86 -44.3338 87 -43.6000 88 -44.3338 89 -45.1763 90 -43.4279 91 -45.1763 92 -43.4279 93 -45.2405 94 -43.2697 95 -45.2405 96 -43.2697 E-fermi : -2.0896 XC(G=0): -4.2014 alpha+bet : -3.1374 Fermi energy: -2.0895578793 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5906 2.00000 2 -28.5721 2.00000 3 -26.1742 2.00000 4 -26.1503 2.00000 5 -25.7615 2.00000 6 -25.6761 2.00000 7 -25.5973 2.00000 8 -25.5159 2.00000 9 -25.5153 2.00000 10 -25.3004 2.00000 11 -25.1661 2.00000 12 -25.1385 2.00000 13 -24.9070 2.00000 14 -24.8827 2.00000 15 -24.6864 2.00000 16 -24.6828 2.00000 17 -24.4525 2.00000 18 -24.4300 2.00000 19 -24.4131 2.00000 20 -24.3882 2.00000 21 -24.1744 2.00000 22 -24.0851 2.00000 23 -23.3088 2.00000 24 -23.2876 2.00000 25 -23.1855 2.00000 26 -23.1823 2.00000 27 -22.2132 2.00000 28 -22.2090 2.00000 29 -21.9482 2.00000 30 -21.9479 2.00000 31 -21.6732 2.00000 32 -21.5516 2.00000 33 -21.4952 2.00000 34 -21.4289 2.00000 35 -20.8729 2.00000 36 -20.6857 2.00000 37 -20.6694 2.00000 38 -20.6053 2.00000 39 -20.4602 2.00000 40 -20.4169 2.00000 41 -14.8869 2.00000 42 -14.5226 2.00000 43 -13.9865 2.00000 44 -13.8762 2.00000 45 -13.8147 2.00000 46 -13.7728 2.00000 47 -13.5424 2.00000 48 -13.2771 2.00000 49 -12.9858 2.00000 50 -12.9230 2.00000 51 -12.8679 2.00000 52 -12.8574 2.00000 53 -12.6745 2.00000 54 -12.6707 2.00000 55 -12.0398 2.00000 56 -11.8896 2.00000 57 -11.8711 2.00000 58 -11.6903 2.00000 59 -11.6507 2.00000 60 -11.2738 2.00000 61 -11.1925 2.00000 62 -11.1710 2.00000 63 -11.1674 2.00000 64 -11.0136 2.00000 65 -10.9248 2.00000 66 -10.9088 2.00000 67 -10.7687 2.00000 68 -10.6625 2.00000 69 -10.5656 2.00000 70 -10.5421 2.00000 71 -10.4073 2.00000 72 -10.3952 2.00000 73 -10.3330 2.00000 74 -10.1993 2.00000 75 -10.1793 2.00000 76 -10.1091 2.00000 77 -10.0223 2.00000 78 -9.8493 2.00000 79 -9.8365 2.00000 80 -9.8314 2.00000 81 -9.7369 2.00000 82 -9.7209 2.00000 83 -9.4640 2.00000 84 -9.3458 2.00000 85 -9.0856 2.00000 86 -8.9047 2.00000 87 -8.8697 2.00000 88 -8.6638 2.00000 89 -8.5774 2.00000 90 -8.5185 2.00000 91 -8.4838 2.00000 92 -8.4509 2.00000 93 -8.3870 2.00000 94 -8.3704 2.00000 95 -8.2923 2.00000 96 -8.2714 2.00000 97 -8.2428 2.00000 98 -8.1588 2.00000 99 -8.0548 2.00000 100 -8.0282 2.00000 101 -8.0275 2.00000 102 -7.9928 2.00000 103 -7.9575 2.00000 104 -7.9132 2.00000 105 -7.8806 2.00000 106 -7.8765 2.00000 107 -7.8039 2.00000 108 -7.7854 2.00000 109 -7.7399 2.00000 110 -7.6641 2.00000 111 -7.6448 2.00000 112 -7.6218 2.00000 113 -7.5494 2.00000 114 -7.4978 2.00000 115 -7.3687 2.00000 116 -7.2752 2.00000 117 -7.0967 2.00000 118 -6.9523 2.00000 119 -6.9383 2.00000 120 -6.8086 2.00000 121 -6.7984 2.00000 122 -6.7491 2.00000 123 -6.7009 2.00000 124 -6.6651 2.00000 125 -6.4571 2.00000 126 -6.4410 2.00000 127 -6.3156 2.00000 128 -6.2835 2.00000 129 -6.2577 2.00000 130 -6.2333 2.00000 131 -6.0875 2.00000 132 -6.0336 2.00000 133 -5.5041 2.00000 134 -5.4278 2.00000 135 -5.3220 2.00000 136 -5.2316 2.00000 137 -5.2061 2.00000 138 -5.1025 2.00000 139 -5.0182 2.00000 140 -4.7724 2.00000 141 -4.7032 2.00000 142 -4.6810 2.00000 143 -4.5199 2.00000 144 -4.4926 2.00000 145 -4.4028 2.00000 146 -4.3849 2.00000 147 -4.2096 2.00000 148 -4.2046 2.00000 149 -4.1743 2.00000 150 -4.1290 2.00000 151 -4.0460 2.00000 152 -4.0389 2.00000 153 -3.7242 2.00000 154 -3.6402 2.00000 155 -2.7566 2.00000 156 -2.7176 2.00000 157 -2.6430 2.00000 158 -2.5320 2.00000 159 -2.4002 2.00000 160 -2.3871 2.00000 161 -1.3388 0.00000 162 0.0224 0.00000 163 0.2223 0.00000 164 0.5810 0.00000 165 1.1868 0.00000 166 1.4635 0.00000 167 1.9027 0.00000 168 1.9051 0.00000 169 1.9879 0.00000 170 2.0869 0.00000 171 2.1179 0.00000 172 2.3953 0.00000 173 2.4821 0.00000 174 2.5272 0.00000 175 2.6557 0.00000 176 2.8157 0.00000 177 2.9081 0.00000 178 2.9290 0.00000 179 3.0045 0.00000 180 3.0728 0.00000 181 3.1551 0.00000 182 3.2338 0.00000 183 3.2875 0.00000 184 3.3699 0.00000 185 3.4375 0.00000 186 3.6008 0.00000 187 3.6443 0.00000 188 3.8294 0.00000 189 3.8816 0.00000 190 3.9006 0.00000 191 3.9960 0.00000 192 4.0524 0.00000 193 4.0896 0.00000 194 4.1869 0.00000 195 4.2564 0.00000 196 4.2760 0.00000 197 4.3488 0.00000 198 4.4473 0.00000 199 4.5207 0.00000 200 4.5867 0.00000 201 4.8606 0.00000 202 4.9832 0.00000 203 5.0942 0.00000 204 5.1194 0.00000 205 5.1550 0.00000 206 5.2054 0.00000 207 5.2768 0.00000 208 5.3237 0.00000 209 5.3926 0.00000 210 5.3998 0.00000 211 5.4124 0.00000 212 5.5029 0.00000 213 5.5195 0.00000 214 5.5413 0.00000 215 5.6422 0.00000 216 5.6539 0.00000 217 5.6693 0.00000 218 5.7895 0.00000 219 5.8009 0.00000 220 5.8046 0.00000 221 5.8315 0.00000 222 5.9176 0.00000 223 6.0155 0.00000 224 6.0758 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5840 2.00000 2 -28.5747 2.00000 3 -26.1669 2.00000 4 -26.1549 2.00000 5 -25.7481 2.00000 6 -25.7084 2.00000 7 -25.5737 2.00000 8 -25.5342 2.00000 9 -25.4669 2.00000 10 -25.3600 2.00000 11 -25.1682 2.00000 12 -25.1539 2.00000 13 -24.9003 2.00000 14 -24.8881 2.00000 15 -24.7391 2.00000 16 -24.7281 2.00000 17 -24.4963 2.00000 18 -24.4805 2.00000 19 -24.2897 2.00000 20 -24.2726 2.00000 21 -24.1560 2.00000 22 -24.0949 2.00000 23 -23.3040 2.00000 24 -23.2933 2.00000 25 -23.1853 2.00000 26 -23.1837 2.00000 27 -22.2087 2.00000 28 -22.2070 2.00000 29 -21.9787 2.00000 30 -21.9756 2.00000 31 -21.6311 2.00000 32 -21.5437 2.00000 33 -21.4923 2.00000 34 -21.4315 2.00000 35 -20.8185 2.00000 36 -20.7228 2.00000 37 -20.6569 2.00000 38 -20.6255 2.00000 39 -20.4536 2.00000 40 -20.4330 2.00000 41 -14.8550 2.00000 42 -14.6882 2.00000 43 -13.9786 2.00000 44 -13.9123 2.00000 45 -13.8151 2.00000 46 -13.7921 2.00000 47 -13.4123 2.00000 48 -13.3187 2.00000 49 -13.1515 2.00000 50 -13.1396 2.00000 51 -12.8788 2.00000 52 -12.8524 2.00000 53 -12.6070 2.00000 54 -12.5494 2.00000 55 -11.9797 2.00000 56 -11.9657 2.00000 57 -11.6522 2.00000 58 -11.5590 2.00000 59 -11.5473 2.00000 60 -11.3256 2.00000 61 -11.1983 2.00000 62 -11.1718 2.00000 63 -11.1270 2.00000 64 -11.0536 2.00000 65 -10.9113 2.00000 66 -10.9079 2.00000 67 -10.7981 2.00000 68 -10.6679 2.00000 69 -10.5154 2.00000 70 -10.5090 2.00000 71 -10.3443 2.00000 72 -10.3134 2.00000 73 -10.2217 2.00000 74 -10.1767 2.00000 75 -10.1727 2.00000 76 -10.1549 2.00000 77 -10.0941 2.00000 78 -10.0271 2.00000 79 -9.8042 2.00000 80 -9.7839 2.00000 81 -9.7264 2.00000 82 -9.6768 2.00000 83 -9.4233 2.00000 84 -9.3825 2.00000 85 -9.0843 2.00000 86 -8.9815 2.00000 87 -8.8385 2.00000 88 -8.7187 2.00000 89 -8.6118 2.00000 90 -8.5426 2.00000 91 -8.4270 2.00000 92 -8.3810 2.00000 93 -8.3792 2.00000 94 -8.3417 2.00000 95 -8.2678 2.00000 96 -8.2598 2.00000 97 -8.2087 2.00000 98 -8.1452 2.00000 99 -8.1028 2.00000 100 -8.0862 2.00000 101 -8.0751 2.00000 102 -8.0292 2.00000 103 -8.0175 2.00000 104 -7.9860 2.00000 105 -7.9102 2.00000 106 -7.8298 2.00000 107 -7.7996 2.00000 108 -7.7351 2.00000 109 -7.6834 2.00000 110 -7.6811 2.00000 111 -7.6590 2.00000 112 -7.6356 2.00000 113 -7.5597 2.00000 114 -7.5467 2.00000 115 -7.4562 2.00000 116 -7.4130 2.00000 117 -7.0177 2.00000 118 -6.9963 2.00000 119 -6.8745 2.00000 120 -6.8074 2.00000 121 -6.7924 2.00000 122 -6.7582 2.00000 123 -6.6327 2.00000 124 -6.5987 2.00000 125 -6.4541 2.00000 126 -6.4536 2.00000 127 -6.3767 2.00000 128 -6.3260 2.00000 129 -6.2521 2.00000 130 -6.2308 2.00000 131 -6.1413 2.00000 132 -6.1200 2.00000 133 -5.5200 2.00000 134 -5.4739 2.00000 135 -5.3073 2.00000 136 -5.2442 2.00000 137 -5.1359 2.00000 138 -5.0917 2.00000 139 -4.9552 2.00000 140 -4.8481 2.00000 141 -4.6986 2.00000 142 -4.6885 2.00000 143 -4.5317 2.00000 144 -4.5265 2.00000 145 -4.4190 2.00000 146 -4.4105 2.00000 147 -4.2443 2.00000 148 -4.2337 2.00000 149 -4.1387 2.00000 150 -4.0757 2.00000 151 -4.0534 2.00000 152 -4.0314 2.00000 153 -3.6995 2.00000 154 -3.6549 2.00000 155 -2.7383 2.00000 156 -2.7206 2.00000 157 -2.6151 2.00000 158 -2.5587 2.00000 159 -2.4026 2.00000 160 -2.3946 2.00000 161 -0.9417 0.00000 162 -0.1175 0.00000 163 0.5507 0.00000 164 0.6255 0.00000 165 0.9466 0.00000 166 1.3926 0.00000 167 1.6437 0.00000 168 1.7452 0.00000 169 1.9470 0.00000 170 2.1731 0.00000 171 2.2356 0.00000 172 2.4000 0.00000 173 2.5555 0.00000 174 2.6246 0.00000 175 2.6412 0.00000 176 2.7298 0.00000 177 2.8846 0.00000 178 2.9898 0.00000 179 3.0927 0.00000 180 3.1278 0.00000 181 3.1532 0.00000 182 3.1928 0.00000 183 3.3595 0.00000 184 3.4330 0.00000 185 3.4404 0.00000 186 3.5857 0.00000 187 3.6055 0.00000 188 3.6717 0.00000 189 3.7854 0.00000 190 3.9382 0.00000 191 4.0970 0.00000 192 4.1763 0.00000 193 4.2610 0.00000 194 4.3144 0.00000 195 4.3406 0.00000 196 4.4348 0.00000 197 4.5116 0.00000 198 4.5142 0.00000 199 4.6296 0.00000 200 4.6746 0.00000 201 4.7401 0.00000 202 4.8666 0.00000 203 4.9026 0.00000 204 5.0090 0.00000 205 5.0102 0.00000 206 5.1670 0.00000 207 5.1890 0.00000 208 5.2385 0.00000 209 5.2712 0.00000 210 5.3188 0.00000 211 5.3473 0.00000 212 5.4072 0.00000 213 5.4808 0.00000 214 5.5995 0.00000 215 5.6537 0.00000 216 5.6647 0.00000 217 5.7526 0.00000 218 5.7888 0.00000 219 5.8038 0.00000 220 5.8755 0.00000 221 5.9088 0.00000 222 5.9434 0.00000 223 5.9781 0.00000 224 6.0415 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5814 2.00000 2 -28.5814 2.00000 3 -26.1615 2.00000 4 -26.1615 2.00000 5 -25.7195 2.00000 6 -25.7195 2.00000 7 -25.6114 2.00000 8 -25.6114 2.00000 9 -25.3163 2.00000 10 -25.3163 2.00000 11 -25.1939 2.00000 12 -25.1939 2.00000 13 -24.8950 2.00000 14 -24.8950 2.00000 15 -24.6837 2.00000 16 -24.6837 2.00000 17 -24.4400 2.00000 18 -24.4400 2.00000 19 -24.4003 2.00000 20 -24.4003 2.00000 21 -24.1271 2.00000 22 -24.1271 2.00000 23 -23.2980 2.00000 24 -23.2980 2.00000 25 -23.1846 2.00000 26 -23.1846 2.00000 27 -22.2110 2.00000 28 -22.2110 2.00000 29 -21.9484 2.00000 30 -21.9484 2.00000 31 -21.5917 2.00000 32 -21.5917 2.00000 33 -21.4953 2.00000 34 -21.4953 2.00000 35 -20.7714 2.00000 36 -20.7714 2.00000 37 -20.6302 2.00000 38 -20.6302 2.00000 39 -20.4405 2.00000 40 -20.4405 2.00000 41 -14.7513 2.00000 42 -14.7513 2.00000 43 -13.8735 2.00000 44 -13.8735 2.00000 45 -13.6899 2.00000 46 -13.6899 2.00000 47 -13.5358 2.00000 48 -13.5358 2.00000 49 -12.9598 2.00000 50 -12.9598 2.00000 51 -12.8422 2.00000 52 -12.8422 2.00000 53 -12.7233 2.00000 54 -12.7233 2.00000 55 -11.9324 2.00000 56 -11.9324 2.00000 57 -11.7299 2.00000 58 -11.7299 2.00000 59 -11.5107 2.00000 60 -11.5107 2.00000 61 -11.1853 2.00000 62 -11.1853 2.00000 63 -11.0893 2.00000 64 -11.0893 2.00000 65 -10.8927 2.00000 66 -10.8927 2.00000 67 -10.7858 2.00000 68 -10.7858 2.00000 69 -10.5241 2.00000 70 -10.5241 2.00000 71 -10.4016 2.00000 72 -10.4016 2.00000 73 -10.2265 2.00000 74 -10.2265 2.00000 75 -10.1715 2.00000 76 -10.1715 2.00000 77 -9.8723 2.00000 78 -9.8723 2.00000 79 -9.8362 2.00000 80 -9.8362 2.00000 81 -9.8045 2.00000 82 -9.8045 2.00000 83 -9.3430 2.00000 84 -9.3430 2.00000 85 -9.0836 2.00000 86 -9.0836 2.00000 87 -8.7075 2.00000 88 -8.7075 2.00000 89 -8.5490 2.00000 90 -8.5490 2.00000 91 -8.4587 2.00000 92 -8.4587 2.00000 93 -8.3382 2.00000 94 -8.3382 2.00000 95 -8.2925 2.00000 96 -8.2925 2.00000 97 -8.1599 2.00000 98 -8.1599 2.00000 99 -8.0549 2.00000 100 -8.0549 2.00000 101 -8.0304 2.00000 102 -8.0304 2.00000 103 -7.9000 2.00000 104 -7.9000 2.00000 105 -7.8752 2.00000 106 -7.8752 2.00000 107 -7.8006 2.00000 108 -7.8006 2.00000 109 -7.7521 2.00000 110 -7.7521 2.00000 111 -7.6272 2.00000 112 -7.6272 2.00000 113 -7.5334 2.00000 114 -7.5334 2.00000 115 -7.3964 2.00000 116 -7.3964 2.00000 117 -7.0487 2.00000 118 -7.0487 2.00000 119 -6.8967 2.00000 120 -6.8967 2.00000 121 -6.7724 2.00000 122 -6.7724 2.00000 123 -6.5853 2.00000 124 -6.5853 2.00000 125 -6.4163 2.00000 126 -6.4163 2.00000 127 -6.3316 2.00000 128 -6.3316 2.00000 129 -6.2532 2.00000 130 -6.2532 2.00000 131 -6.0683 2.00000 132 -6.0683 2.00000 133 -5.4516 2.00000 134 -5.4516 2.00000 135 -5.2798 2.00000 136 -5.2798 2.00000 137 -5.1554 2.00000 138 -5.1554 2.00000 139 -4.9014 2.00000 140 -4.9014 2.00000 141 -4.6519 2.00000 142 -4.6519 2.00000 143 -4.5316 2.00000 144 -4.5316 2.00000 145 -4.3924 2.00000 146 -4.3924 2.00000 147 -4.2373 2.00000 148 -4.2373 2.00000 149 -4.1141 2.00000 150 -4.1141 2.00000 151 -4.0660 2.00000 152 -4.0660 2.00000 153 -3.6832 2.00000 154 -3.6832 2.00000 155 -2.7313 2.00000 156 -2.7313 2.00000 157 -2.5879 2.00000 158 -2.5879 2.00000 159 -2.4000 2.00000 160 -2.4000 2.00000 161 -0.8672 0.00000 162 -0.8672 0.00000 163 0.6141 0.00000 164 0.6141 0.00000 165 1.4782 0.00000 166 1.4782 0.00000 167 1.6899 0.00000 168 1.6899 0.00000 169 2.0533 0.00000 170 2.0533 0.00000 171 2.2988 0.00000 172 2.2988 0.00000 173 2.6223 0.00000 174 2.6223 0.00000 175 2.7094 0.00000 176 2.7094 0.00000 177 2.9079 0.00000 178 2.9079 0.00000 179 3.0494 0.00000 180 3.0494 0.00000 181 3.1262 0.00000 182 3.1262 0.00000 183 3.3556 0.00000 184 3.3556 0.00000 185 3.4745 0.00000 186 3.4745 0.00000 187 3.6232 0.00000 188 3.6232 0.00000 189 3.8456 0.00000 190 3.8456 0.00000 191 4.0154 0.00000 192 4.0154 0.00000 193 4.3458 0.00000 194 4.3458 0.00000 195 4.4086 0.00000 196 4.4086 0.00000 197 4.4826 0.00000 198 4.4826 0.00000 199 4.6359 0.00000 200 4.6359 0.00000 201 4.8226 0.00000 202 4.8226 0.00000 203 4.9116 0.00000 204 4.9116 0.00000 205 4.9926 0.00000 206 4.9926 0.00000 207 5.2384 0.00000 208 5.2384 0.00000 209 5.4021 0.00000 210 5.4021 0.00000 211 5.4417 0.00000 212 5.4417 0.00000 213 5.4890 0.00000 214 5.4890 0.00000 215 5.6729 0.00000 216 5.6729 0.00000 217 5.7726 0.00000 218 5.7726 0.00000 219 5.9494 0.00000 220 5.9494 0.00000 221 6.0270 0.00000 222 6.0270 0.00000 223 6.0728 0.00000 224 6.0728 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5799 2.00000 2 -28.5788 2.00000 3 -26.1607 2.00000 4 -26.1591 2.00000 5 -25.7116 2.00000 6 -25.7096 2.00000 7 -25.6311 2.00000 8 -25.6266 2.00000 9 -25.3116 2.00000 10 -25.2955 2.00000 11 -25.2343 2.00000 12 -25.1876 2.00000 13 -24.8971 2.00000 14 -24.8913 2.00000 15 -24.7538 2.00000 16 -24.7337 2.00000 17 -24.4956 2.00000 18 -24.4746 2.00000 19 -24.2823 2.00000 20 -24.2790 2.00000 21 -24.1237 2.00000 22 -24.1220 2.00000 23 -23.3016 2.00000 24 -23.2948 2.00000 25 -23.1885 2.00000 26 -23.1818 2.00000 27 -22.2097 2.00000 28 -22.2068 2.00000 29 -21.9848 2.00000 30 -21.9729 2.00000 31 -21.6378 2.00000 32 -21.5270 2.00000 33 -21.4616 2.00000 34 -21.4582 2.00000 35 -20.8469 2.00000 36 -20.7295 2.00000 37 -20.6362 2.00000 38 -20.6203 2.00000 39 -20.4615 2.00000 40 -20.4254 2.00000 41 -14.7942 2.00000 42 -14.7846 2.00000 43 -13.9012 2.00000 44 -13.8815 2.00000 45 -13.7700 2.00000 46 -13.7661 2.00000 47 -13.4881 2.00000 48 -13.4339 2.00000 49 -13.1573 2.00000 50 -13.1174 2.00000 51 -12.8890 2.00000 52 -12.8649 2.00000 53 -12.6134 2.00000 54 -12.5541 2.00000 55 -11.9034 2.00000 56 -11.8089 2.00000 57 -11.7257 2.00000 58 -11.7026 2.00000 59 -11.4981 2.00000 60 -11.3273 2.00000 61 -11.2307 2.00000 62 -11.1413 2.00000 63 -11.1085 2.00000 64 -11.0837 2.00000 65 -10.9031 2.00000 66 -10.8842 2.00000 67 -10.8283 2.00000 68 -10.6989 2.00000 69 -10.5635 2.00000 70 -10.4008 2.00000 71 -10.3693 2.00000 72 -10.2414 2.00000 73 -10.2151 2.00000 74 -10.2150 2.00000 75 -10.1725 2.00000 76 -10.1688 2.00000 77 -10.0368 2.00000 78 -10.0202 2.00000 79 -9.8070 2.00000 80 -9.7884 2.00000 81 -9.7678 2.00000 82 -9.7256 2.00000 83 -9.4168 2.00000 84 -9.2697 2.00000 85 -9.1472 2.00000 86 -9.0902 2.00000 87 -8.7674 2.00000 88 -8.7569 2.00000 89 -8.6515 2.00000 90 -8.5668 2.00000 91 -8.4007 2.00000 92 -8.3832 2.00000 93 -8.3488 2.00000 94 -8.3410 2.00000 95 -8.2784 2.00000 96 -8.2689 2.00000 97 -8.1961 2.00000 98 -8.1803 2.00000 99 -8.1315 2.00000 100 -8.1136 2.00000 101 -8.0605 2.00000 102 -8.0070 2.00000 103 -7.9864 2.00000 104 -7.9020 2.00000 105 -7.8767 2.00000 106 -7.8334 2.00000 107 -7.8078 2.00000 108 -7.7512 2.00000 109 -7.6839 2.00000 110 -7.6728 2.00000 111 -7.6600 2.00000 112 -7.6592 2.00000 113 -7.5716 2.00000 114 -7.5227 2.00000 115 -7.4435 2.00000 116 -7.2786 2.00000 117 -7.0894 2.00000 118 -6.9975 2.00000 119 -6.9785 2.00000 120 -6.8195 2.00000 121 -6.7970 2.00000 122 -6.7681 2.00000 123 -6.6367 2.00000 124 -6.5014 2.00000 125 -6.4782 2.00000 126 -6.4234 2.00000 127 -6.4045 2.00000 128 -6.3718 2.00000 129 -6.2468 2.00000 130 -6.2331 2.00000 131 -6.1321 2.00000 132 -6.1182 2.00000 133 -5.5451 2.00000 134 -5.4522 2.00000 135 -5.3085 2.00000 136 -5.2245 2.00000 137 -5.1213 2.00000 138 -5.1165 2.00000 139 -4.9618 2.00000 140 -4.8578 2.00000 141 -4.6832 2.00000 142 -4.6729 2.00000 143 -4.5600 2.00000 144 -4.5473 2.00000 145 -4.4722 2.00000 146 -4.3555 2.00000 147 -4.2009 2.00000 148 -4.1974 2.00000 149 -4.1502 2.00000 150 -4.1203 2.00000 151 -4.0971 2.00000 152 -3.9942 2.00000 153 -3.6990 2.00000 154 -3.6504 2.00000 155 -2.7312 2.00000 156 -2.7274 2.00000 157 -2.6365 2.00000 158 -2.5348 2.00000 159 -2.4137 2.00000 160 -2.3799 2.00000 161 -0.5761 0.00000 162 -0.5313 0.00000 163 0.3989 0.00000 164 0.5494 0.00000 165 1.1239 0.00000 166 1.1820 0.00000 167 1.7744 0.00000 168 1.9303 0.00000 169 2.0787 0.00000 170 2.1493 0.00000 171 2.2379 0.00000 172 2.3930 0.00000 173 2.5369 0.00000 174 2.5913 0.00000 175 2.7757 0.00000 176 2.8197 0.00000 177 2.9413 0.00000 178 2.9832 0.00000 179 3.0972 0.00000 180 3.1668 0.00000 181 3.1982 0.00000 182 3.2248 0.00000 183 3.3917 0.00000 184 3.3927 0.00000 185 3.4903 0.00000 186 3.5953 0.00000 187 3.6185 0.00000 188 3.6976 0.00000 189 3.7346 0.00000 190 3.7975 0.00000 191 3.9881 0.00000 192 4.0510 0.00000 193 4.1782 0.00000 194 4.2248 0.00000 195 4.3174 0.00000 196 4.4231 0.00000 197 4.5450 0.00000 198 4.5684 0.00000 199 4.6925 0.00000 200 4.7000 0.00000 201 4.8079 0.00000 202 4.8268 0.00000 203 4.8625 0.00000 204 4.8973 0.00000 205 4.9774 0.00000 206 5.0814 0.00000 207 5.1054 0.00000 208 5.1615 0.00000 209 5.2583 0.00000 210 5.3683 0.00000 211 5.4311 0.00000 212 5.4732 0.00000 213 5.5344 0.00000 214 5.5354 0.00000 215 5.5866 0.00000 216 5.5943 0.00000 217 5.6654 0.00000 218 5.7318 0.00000 219 5.7679 0.00000 220 5.8148 0.00000 221 5.8219 0.00000 222 5.9077 0.00000 223 5.9348 0.00000 224 5.9903 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.976 -0.002 0.009 -0.009 -0.003 0.019 -0.018 -0.000 -0.002 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.003 10.344 -0.001 -0.001 14.567 -0.001 -0.001 0.005 0.019 -0.001 10.345 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.001 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.006 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.003 -0.034 0.031 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.024 0.015 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.004 -0.011 -0.034 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.001 -0.000 0.015 -0.006 0.031 -0.002 0.000 -0.014 0.113 -0.000 0.002 -0.012 -0.007 -0.003 0.005 -0.014 0.006 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.002 -0.005 -0.007 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.024 0.001 -0.004 0.015 -0.014 0.000 -0.002 0.002 0.011 0.004 -0.004 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.006 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288233 Edisp (eV): -5.43670 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81692.20956 82198.98363-88772.52106 -360.55772 244.95616 454.03718 Hartree 86435.09189 86824.25704-80919.70756 -226.71108 102.97640 277.95857 E(xc) -1471.29558 -1470.62677 -1473.75490 -0.60695 0.74341 1.34467 Local ************************165328.67827 572.43844 -306.89576 -700.77940 n-local -842.38348 -834.71921 -859.64314 -1.89715 -2.52184 0.91520 augment 207.35989 208.38389 219.86664 0.88118 -2.75766 -1.81447 Kinetic 6075.75511 6078.36947 6268.31413 14.92314 -36.58097 -31.02613 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84100 -6.81432 -5.96380 0.14896 -0.12801 0.02978 ------------------------------------------------------------------------------------- Total 4.59460 3.03008 -1.99276 -1.38116 -0.20826 0.66539 in kB 3.96607 2.61557 -1.72015 -1.19222 -0.17977 0.57437 external pressure = 1.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.632E+01 -.138E+01 0.150E+03 -.530E+01 0.153E+01 -.151E+03 -.112E+01 -.144E+00 0.116E+01 -.871E-05 -.155E-04 -.492E-03 0.632E+01 -.138E+01 0.150E+03 -.530E+01 0.153E+01 -.151E+03 -.112E+01 -.144E+00 0.116E+01 -.871E-05 -.155E-04 -.492E-03 -.576E+01 0.162E+01 -.290E+03 0.558E+01 -.215E+01 0.289E+03 0.180E+00 0.542E+00 0.115E+01 -.108E-03 -.819E-04 -.140E-02 -.576E+01 0.162E+01 -.290E+03 0.558E+01 -.215E+01 0.289E+03 0.180E+00 0.542E+00 0.115E+01 -.108E-03 -.819E-04 -.140E-02 -.275E+01 -.115E+01 -.298E+03 0.226E+01 0.305E+01 0.292E+03 0.493E+00 -.185E+01 0.599E+01 0.466E-03 -.125E-03 0.165E-02 -.470E+01 0.739E+01 0.996E+03 0.328E+01 -.884E+01 -.100E+04 0.145E+01 0.135E+01 0.427E+01 -.230E-02 0.415E-02 -.906E-02 -.275E+01 -.115E+01 -.298E+03 0.226E+01 0.305E+01 0.292E+03 0.493E+00 -.185E+01 0.599E+01 0.466E-03 -.125E-03 0.165E-02 -.470E+01 0.739E+01 0.996E+03 0.328E+01 -.884E+01 -.100E+04 0.145E+01 0.135E+01 0.427E+01 -.230E-02 0.415E-02 -.906E-02 -.190E+03 0.120E+03 -.222E+03 0.226E+03 -.142E+03 0.215E+03 -.362E+02 0.223E+02 0.767E+01 -.581E-03 -.263E-03 0.310E-02 0.204E+03 -.118E+03 0.122E+04 -.238E+03 0.141E+03 -.125E+04 0.341E+02 -.230E+02 0.269E+02 0.223E-03 -.265E-02 -.114E-01 -.190E+03 0.120E+03 -.222E+03 0.226E+03 -.142E+03 0.215E+03 -.362E+02 0.223E+02 0.767E+01 -.581E-03 -.263E-03 0.310E-02 0.204E+03 -.118E+03 0.122E+04 -.238E+03 0.141E+03 -.125E+04 0.341E+02 -.230E+02 0.269E+02 0.223E-03 -.265E-02 -.114E-01 0.681E+01 -.827E+02 -.880E+03 -.725E+01 0.927E+02 0.910E+03 0.434E+00 -.994E+01 -.303E+02 -.584E-03 -.169E-03 -.487E-03 -.263E+02 0.238E+03 0.122E+04 0.315E+02 -.281E+03 -.125E+04 -.519E+01 0.425E+02 0.265E+02 0.705E-02 -.751E-02 -.162E-02 0.681E+01 -.827E+02 -.880E+03 -.725E+01 0.927E+02 0.910E+03 0.434E+00 -.994E+01 -.303E+02 -.584E-03 -.169E-03 -.487E-03 -.263E+02 0.238E+03 0.122E+04 0.315E+02 -.281E+03 -.125E+04 -.519E+01 0.425E+02 0.265E+02 0.705E-02 -.751E-02 -.162E-02 -.188E+02 -.211E+03 0.921E+01 0.226E+02 0.253E+03 -.385E+02 -.379E+01 -.420E+02 0.293E+02 0.144E-02 0.895E-03 0.269E-02 0.798E+02 0.812E+02 0.451E+03 -.892E+02 -.925E+02 -.420E+03 0.936E+01 0.114E+02 -.313E+02 0.150E-02 0.903E-03 -.164E-02 -.188E+02 -.211E+03 0.921E+01 0.226E+02 0.253E+03 -.385E+02 -.379E+01 -.420E+02 0.293E+02 0.144E-02 0.895E-03 0.269E-02 0.798E+02 0.812E+02 0.451E+03 -.892E+02 -.925E+02 -.420E+03 0.936E+01 0.114E+02 -.313E+02 0.150E-02 0.903E-03 -.164E-02 0.173E+03 0.135E+03 -.191E+03 -.208E+03 -.160E+03 0.178E+03 0.347E+02 0.252E+02 0.127E+02 -.459E-03 -.341E-03 0.852E-03 -.229E+03 -.114E+03 0.104E+04 0.262E+03 0.136E+03 -.105E+04 -.336E+02 -.218E+02 0.774E+01 0.202E-02 -.263E-02 -.550E-02 0.173E+03 0.135E+03 -.191E+03 -.208E+03 -.160E+03 0.178E+03 0.347E+02 0.252E+02 0.127E+02 -.459E-03 -.341E-03 0.852E-03 -.229E+03 -.114E+03 0.104E+04 0.262E+03 0.136E+03 -.105E+04 -.336E+02 -.218E+02 0.774E+01 0.202E-02 -.263E-02 -.550E-02 -.241E+01 -.183E+02 0.186E+03 -.132E+02 0.944E+01 -.220E+03 0.155E+02 0.887E+01 0.337E+02 0.140E-02 -.142E-02 0.273E-02 0.250E+02 0.117E+02 0.641E+03 -.232E+02 -.142E+02 -.609E+03 -.176E+01 0.243E+01 -.316E+02 0.179E-02 0.211E-02 -.102E-01 -.241E+01 -.183E+02 0.186E+03 -.132E+02 0.944E+01 -.220E+03 0.155E+02 0.887E+01 0.337E+02 0.140E-02 -.142E-02 0.273E-02 0.250E+02 0.117E+02 0.641E+03 -.232E+02 -.142E+02 -.609E+03 -.176E+01 0.243E+01 -.316E+02 0.179E-02 0.211E-02 -.102E-01 -.289E+02 0.574E+02 0.117E+03 0.582E+02 -.801E+02 -.972E+02 -.293E+02 0.227E+02 -.201E+02 -.831E-04 -.322E-02 -.816E-03 0.502E+02 -.506E+02 0.783E+03 -.767E+02 0.605E+02 -.777E+03 0.266E+02 -.992E+01 -.658E+01 0.253E-02 0.190E-02 -.518E-02 -.289E+02 0.574E+02 0.117E+03 0.582E+02 -.801E+02 -.972E+02 -.293E+02 0.227E+02 -.201E+02 -.831E-04 -.322E-02 -.816E-03 0.502E+02 -.506E+02 0.783E+03 -.767E+02 0.605E+02 -.777E+03 0.266E+02 -.992E+01 -.658E+01 0.253E-02 0.190E-02 -.518E-02 0.522E+02 -.292E+02 0.176E+03 -.745E+02 0.404E+02 -.148E+03 0.223E+02 -.112E+02 -.283E+02 0.109E-02 0.180E-02 0.180E-02 -.474E+02 -.163E+02 0.498E+03 0.336E+02 0.390E+01 -.470E+03 0.138E+02 0.125E+02 -.281E+02 0.325E-02 0.817E-03 -.122E-02 0.522E+02 -.292E+02 0.176E+03 -.745E+02 0.404E+02 -.148E+03 0.223E+02 -.112E+02 -.283E+02 0.109E-02 0.180E-02 0.180E-02 -.474E+02 -.163E+02 0.498E+03 0.336E+02 0.390E+01 -.470E+03 0.138E+02 0.125E+02 -.281E+02 0.325E-02 0.817E-03 -.122E-02 -.628E+01 0.503E+00 -.810E+03 -.111E+02 0.216E+01 0.838E+03 0.174E+02 -.265E+01 -.279E+02 -.118E-02 -.263E-03 -.922E-03 0.487E+02 -.104E+02 -.110E+04 -.670E+02 0.257E+02 0.113E+04 0.183E+02 -.153E+02 -.312E+02 -.321E-02 -.270E-02 -.489E-02 -.628E+01 0.503E+00 -.810E+03 -.111E+02 0.216E+01 0.838E+03 0.174E+02 -.265E+01 -.279E+02 -.118E-02 -.263E-03 -.922E-03 0.487E+02 -.104E+02 -.110E+04 -.670E+02 0.257E+02 0.113E+04 0.183E+02 -.153E+02 -.312E+02 -.321E-02 -.270E-02 -.489E-02 -.127E+01 -.252E+01 -.742E+03 0.188E+02 0.561E+01 0.769E+03 -.176E+02 -.308E+01 -.268E+02 -.332E-02 -.613E-03 -.479E-02 -.355E+02 0.137E+02 -.110E+04 0.563E+02 0.631E+01 0.113E+04 -.207E+02 -.200E+02 -.259E+02 -.244E-02 0.159E-02 -.525E-02 -.127E+01 -.252E+01 -.742E+03 0.188E+02 0.561E+01 0.769E+03 -.176E+02 -.308E+01 -.268E+02 -.332E-02 -.613E-03 -.479E-02 -.355E+02 0.137E+02 -.110E+04 0.563E+02 0.631E+01 0.113E+04 -.207E+02 -.200E+02 -.259E+02 -.244E-02 0.159E-02 -.525E-02 -.591E+02 -.254E-02 -.114E+04 0.985E+02 -.141E+02 0.113E+04 -.393E+02 0.140E+02 0.966E+01 -.790E-02 0.453E-02 -.960E-02 0.755E+01 -.777E+01 -.415E+03 -.646E+01 0.214E+02 0.441E+03 -.110E+01 -.136E+02 -.263E+02 -.566E-03 -.167E-03 0.158E-02 -.591E+02 -.254E-02 -.114E+04 0.985E+02 -.141E+02 0.113E+04 -.393E+02 0.140E+02 0.966E+01 -.790E-02 0.453E-02 -.960E-02 0.755E+01 -.777E+01 -.415E+03 -.646E+01 0.214E+02 0.441E+03 -.110E+01 -.136E+02 -.263E+02 -.566E-03 -.167E-03 0.158E-02 0.705E+01 -.587E+02 -.213E+02 -.870E+01 0.655E+02 0.259E+02 0.165E+01 -.682E+01 -.457E+01 0.882E-04 -.283E-04 0.491E-03 -.359E+01 0.193E+02 0.172E+03 0.587E+01 -.231E+02 -.176E+03 -.235E+01 0.378E+01 0.410E+01 0.746E-06 -.139E-04 -.170E-02 0.705E+01 -.587E+02 -.213E+02 -.870E+01 0.655E+02 0.259E+02 0.165E+01 -.682E+01 -.457E+01 0.882E-04 -.283E-04 0.491E-03 -.359E+01 0.193E+02 0.172E+03 0.587E+01 -.231E+02 -.176E+03 -.235E+01 0.378E+01 0.410E+01 0.746E-06 -.139E-04 -.170E-02 -.479E+02 0.258E+02 -.711E+01 0.540E+02 -.300E+02 0.106E+02 -.608E+01 0.426E+01 -.343E+01 -.161E-04 0.231E-04 0.420E-03 0.287E+02 -.143E+02 0.173E+03 -.328E+02 0.181E+02 -.178E+03 0.405E+01 -.366E+01 0.445E+01 0.457E-03 -.247E-03 -.936E-03 -.479E+02 0.258E+02 -.711E+01 0.540E+02 -.300E+02 0.106E+02 -.608E+01 0.426E+01 -.343E+01 -.161E-04 0.231E-04 0.420E-03 0.287E+02 -.143E+02 0.173E+03 -.328E+02 0.181E+02 -.178E+03 0.405E+01 -.366E+01 0.445E+01 0.457E-03 -.247E-03 -.936E-03 0.558E+02 0.330E+02 0.868E+02 -.615E+02 -.358E+02 -.921E+02 0.570E+01 0.276E+01 0.527E+01 0.175E-03 -.153E-03 0.312E-03 -.363E+02 -.232E+02 0.112E+03 0.426E+02 0.271E+02 -.111E+03 -.629E+01 -.392E+01 -.958E+00 -.478E-03 -.158E-03 -.849E-03 0.558E+02 0.330E+02 0.868E+02 -.615E+02 -.358E+02 -.921E+02 0.570E+01 0.276E+01 0.527E+01 0.175E-03 -.153E-03 0.312E-03 -.363E+02 -.232E+02 0.112E+03 0.426E+02 0.271E+02 -.111E+03 -.629E+01 -.392E+01 -.958E+00 -.478E-03 -.158E-03 -.849E-03 0.185E+02 -.619E+02 0.447E+01 -.206E+02 0.697E+02 -.306E+01 0.206E+01 -.782E+01 -.138E+01 -.719E-04 -.674E-04 0.442E-03 -.135E+02 0.286E+02 0.192E+03 0.146E+02 -.346E+02 -.196E+03 -.113E+01 0.601E+01 0.434E+01 -.583E-04 0.138E-03 -.119E-02 0.185E+02 -.619E+02 0.447E+01 -.206E+02 0.697E+02 -.306E+01 0.206E+01 -.782E+01 -.138E+01 -.719E-04 -.674E-04 0.442E-03 -.135E+02 0.286E+02 0.192E+03 0.146E+02 -.346E+02 -.196E+03 -.113E+01 0.601E+01 0.434E+01 -.583E-04 0.138E-03 -.119E-02 -.722E+02 -.112E+02 0.659E+02 0.798E+02 0.116E+02 -.682E+02 -.767E+01 -.451E+00 0.228E+01 0.118E-03 0.156E-03 0.437E-04 0.146E+01 -.590E+01 0.158E+03 -.481E+01 0.650E+01 -.163E+03 0.333E+01 -.641E+00 0.470E+01 -.123E-03 0.102E-05 -.106E-02 -.722E+02 -.112E+02 0.659E+02 0.798E+02 0.116E+02 -.682E+02 -.767E+01 -.451E+00 0.228E+01 0.118E-03 0.156E-03 0.437E-04 0.146E+01 -.590E+01 0.158E+03 -.481E+01 0.650E+01 -.163E+03 0.333E+01 -.641E+00 0.470E+01 -.123E-03 0.102E-05 -.106E-02 0.261E+02 0.233E+02 0.772E+02 -.281E+02 -.270E+02 -.806E+02 0.200E+01 0.363E+01 0.343E+01 -.476E-04 0.613E-04 -.782E-04 -.600E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.187E+01 0.138E-03 -.508E-04 -.440E-03 0.261E+02 0.233E+02 0.772E+02 -.281E+02 -.270E+02 -.806E+02 0.200E+01 0.363E+01 0.343E+01 -.476E-04 0.613E-04 -.782E-04 -.600E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.187E+01 0.138E-03 -.508E-04 -.440E-03 -.454E-02 -.187E+02 -.530E+02 -.989E+00 0.229E+02 0.476E+02 0.986E+00 -.416E+01 0.529E+01 -.360E-04 0.137E-03 -.184E-03 0.232E+02 0.591E+02 -.136E+03 -.240E+02 -.660E+02 0.133E+03 0.789E+00 0.691E+01 0.327E+01 -.159E-03 -.166E-03 -.655E-03 -.454E-02 -.187E+02 -.530E+02 -.989E+00 0.229E+02 0.476E+02 0.986E+00 -.416E+01 0.529E+01 -.360E-04 0.137E-03 -.184E-03 0.232E+02 0.591E+02 -.136E+03 -.240E+02 -.660E+02 0.133E+03 0.789E+00 0.691E+01 0.327E+01 -.159E-03 -.166E-03 -.655E-03 -.495E+02 0.167E+02 -.108E+03 0.556E+02 -.209E+02 0.107E+03 -.612E+01 0.417E+01 0.164E+01 0.272E-03 -.815E-04 -.263E-03 -.447E+02 -.205E+02 -.148E+03 0.507E+02 0.229E+02 0.145E+03 -.604E+01 -.237E+01 0.317E+01 0.238E-03 0.595E-04 -.739E-03 -.495E+02 0.167E+02 -.108E+03 0.556E+02 -.209E+02 0.107E+03 -.612E+01 0.417E+01 0.164E+01 0.272E-03 -.815E-04 -.263E-03 -.447E+02 -.205E+02 -.148E+03 0.507E+02 0.229E+02 0.145E+03 -.604E+01 -.237E+01 0.317E+01 0.238E-03 0.595E-04 -.739E-03 0.485E+02 0.153E+02 -.103E+03 -.547E+02 -.195E+02 0.102E+03 0.619E+01 0.416E+01 0.130E+01 0.130E-03 0.198E-03 -.202E-03 0.506E+02 -.161E+02 -.148E+03 -.571E+02 0.182E+02 0.144E+03 0.638E+01 -.208E+01 0.346E+01 -.106E-03 0.160E-03 -.710E-03 0.485E+02 0.153E+02 -.103E+03 -.547E+02 -.195E+02 0.102E+03 0.619E+01 0.416E+01 0.130E+01 0.130E-03 0.198E-03 -.202E-03 0.506E+02 -.161E+02 -.148E+03 -.571E+02 0.182E+02 0.144E+03 0.638E+01 -.208E+01 0.346E+01 -.106E-03 0.160E-03 -.710E-03 -.287E+01 -.149E+02 -.371E+02 0.411E+01 0.188E+02 0.314E+02 -.119E+01 -.388E+01 0.563E+01 -.199E-03 -.210E-03 0.153E-03 -.144E+02 0.703E+02 -.164E+03 0.147E+02 -.782E+02 0.163E+03 -.320E+00 0.776E+01 0.162E+01 0.433E-04 -.120E-03 -.906E-03 -.287E+01 -.149E+02 -.371E+02 0.411E+01 0.188E+02 0.314E+02 -.119E+01 -.388E+01 0.563E+01 -.199E-03 -.210E-03 0.153E-03 -.144E+02 0.703E+02 -.164E+03 0.147E+02 -.782E+02 0.163E+03 -.320E+00 0.776E+01 0.162E+01 0.433E-04 -.120E-03 -.906E-03 0.240E+02 -.735E+02 -.182E+03 -.269E+02 0.814E+02 0.181E+03 0.288E+01 -.773E+01 0.130E+01 -.232E-03 -.203E-03 -.116E-02 0.401E+02 0.992E+01 -.935E+00 -.467E+02 -.114E+02 -.352E+01 0.662E+01 0.142E+01 0.443E+01 -.661E-04 0.390E-04 0.306E-03 0.240E+02 -.735E+02 -.182E+03 -.269E+02 0.814E+02 0.181E+03 0.288E+01 -.773E+01 0.130E+01 -.232E-03 -.203E-03 -.116E-02 0.401E+02 0.992E+01 -.935E+00 -.467E+02 -.114E+02 -.352E+01 0.662E+01 0.142E+01 0.443E+01 -.661E-04 0.390E-04 0.306E-03 0.556E+02 0.349E+02 -.239E+03 -.611E+02 -.390E+02 0.244E+03 0.559E+01 0.398E+01 -.489E+01 -.112E-03 0.200E-03 -.132E-02 -.325E+02 0.186E+02 -.107E+02 0.389E+02 -.211E+02 0.675E+01 -.632E+01 0.250E+01 0.384E+01 0.216E-04 -.478E-04 0.332E-03 0.556E+02 0.349E+02 -.239E+03 -.611E+02 -.390E+02 0.244E+03 0.559E+01 0.398E+01 -.489E+01 -.112E-03 0.200E-03 -.132E-02 -.325E+02 0.186E+02 -.107E+02 0.389E+02 -.211E+02 0.675E+01 -.632E+01 0.250E+01 0.384E+01 0.216E-04 -.478E-04 0.332E-03 ----------------------------------------------------------------------------------------------- -.564E+01 0.131E+02 0.195E+03 -.568E-13 -.242E-12 -.942E-12 0.564E+01 -.131E+02 -.195E+03 0.809E-05 -.769E-02 -.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02409 -0.19430 15.18723 -0.080755 0.012432 -0.010368 3.58114 4.75600 15.18723 -0.080755 0.012432 -0.010368 6.75959 9.18400 21.23217 -0.021544 0.019545 -0.021973 3.15435 4.23370 21.23217 -0.021544 0.019545 -0.021973 3.16262 8.15526 18.98903 0.009599 0.048817 0.056903 4.10918 1.40623 12.84492 0.027564 -0.095989 0.092905 6.76786 3.20497 18.98903 0.009599 0.048817 0.056903 0.50394 6.35652 12.84492 0.027564 -0.095989 0.092905 0.79600 2.38867 18.86343 0.008339 -0.020594 0.019888 6.64071 7.15835 12.24140 0.025366 -0.112195 -0.002282 4.40123 7.33896 18.86343 0.008339 -0.020594 0.019888 3.03547 2.20806 12.24140 0.025366 -0.112195 -0.002282 3.12708 8.65255 20.48332 -0.006522 0.023265 0.017167 4.32682 0.10449 12.21592 0.045828 0.028232 0.008716 6.73231 3.70225 20.48332 -0.006522 0.023265 0.017167 0.72159 5.05479 12.21592 0.045828 0.028232 0.008716 3.18381 9.34341 18.16894 -0.000430 0.051180 -0.007632 3.70716 1.10486 14.32271 0.050819 -0.004589 -0.095683 6.78904 4.39311 18.16894 -0.000430 0.051180 -0.007632 0.10192 6.05515 14.32271 0.050819 -0.004589 -0.095683 1.97824 7.29205 18.78280 0.012419 0.001736 0.005139 5.37446 2.22590 12.89141 -0.065746 -0.084399 -0.015240 5.58348 2.34175 18.78280 0.012419 0.001736 0.005139 1.76923 7.17620 12.89141 -0.065746 -0.084399 -0.015240 1.28253 0.63105 16.63134 -0.036881 -0.035485 -0.026357 5.70481 8.66693 14.08466 0.047704 -0.026078 -0.100199 4.88776 5.58134 16.63134 -0.036881 -0.035485 -0.026357 2.09958 3.71664 14.08466 0.047704 -0.026078 -0.100199 1.91361 4.94200 16.53514 0.006957 0.040248 -0.003241 5.04643 4.65544 13.87219 0.051690 0.001230 -0.045629 5.51885 -0.00830 16.53514 0.006957 0.040248 -0.003241 1.44120 9.60574 13.87219 0.051690 0.001230 -0.045629 0.72310 7.81866 16.00187 -0.022877 0.009872 -0.040778 6.93769 1.88199 14.83044 0.034169 0.060837 -0.033285 4.32834 2.86836 16.00187 -0.022877 0.009872 -0.040778 3.33246 6.83228 14.83044 0.034169 0.060837 -0.033285 1.12233 0.60800 20.75204 0.032685 0.000081 0.046234 1.04683 7.82075 21.91053 -0.022594 0.019778 0.028042 4.72756 5.55829 20.75204 0.032685 0.000081 0.046234 4.65207 2.87045 21.91053 -0.022594 0.019778 0.028042 1.56169 5.48039 20.56429 -0.045726 -0.003193 0.057346 1.63635 3.01759 22.04243 0.030585 0.021802 -0.004932 5.16693 0.53010 20.56429 -0.045726 -0.003193 0.057346 5.24159 7.96789 22.04243 0.030585 0.021802 -0.004932 2.87593 5.34093 23.07030 0.059457 -0.027824 -0.024677 3.22348 3.39881 19.39970 -0.007828 -0.005057 0.025374 6.48117 0.39064 23.07030 0.059457 -0.027824 -0.024677 6.82871 8.34910 19.39970 -0.007828 -0.005057 0.025374 1.10573 1.41507 17.17898 -0.015720 -0.019142 -0.024552 6.11555 8.02534 13.38629 -0.064607 0.064857 0.092931 4.71097 6.36537 17.17898 -0.015720 -0.019142 -0.024552 2.51032 3.07505 13.38629 -0.064607 0.064857 0.092931 2.00703 0.13534 17.06317 -0.044411 0.035188 0.038274 5.13072 9.20059 13.44832 0.018447 0.090589 -0.004445 5.61227 5.08563 17.06317 -0.044411 0.035188 0.038274 1.52549 4.25030 13.44832 0.018447 0.090589 -0.004445 1.22460 4.62966 15.91035 -0.039055 -0.000414 -0.052287 5.89347 5.16407 13.99294 -0.000988 0.004404 0.024766 4.82984 9.57995 15.91035 -0.039055 -0.000414 -0.052287 2.28824 0.21377 13.99294 -0.000988 0.004404 0.024766 1.65626 5.87554 16.68822 0.026403 0.018358 0.003402 5.21236 3.85188 13.30618 0.005807 0.020404 -0.009102 5.26149 0.92525 16.68822 0.026403 0.018358 0.003402 1.60713 8.80218 13.30618 0.005807 0.020404 -0.009102 1.66406 7.87091 15.71735 -0.027101 0.010935 0.020787 6.34150 2.00316 13.98901 -0.036419 -0.040838 0.031320 5.26929 2.92062 15.71735 -0.027101 0.010935 0.020787 2.73626 6.95346 13.98901 -0.036419 -0.040838 0.031320 0.36953 7.10963 15.31039 0.002609 0.019084 0.035188 0.57571 2.32228 14.59087 0.001324 0.017722 0.027034 3.97477 2.15933 15.31039 0.002609 0.019084 0.035188 4.18094 7.27258 14.59087 0.001324 0.017722 0.027034 0.98155 1.22679 19.95909 -0.017605 -0.027932 -0.002060 0.95177 6.93259 21.47647 -0.013592 -0.042171 0.005738 4.58679 6.17708 19.95909 -0.017605 -0.027932 -0.002060 4.55701 1.98229 21.47647 -0.013592 -0.042171 0.005738 1.92216 0.06144 20.52544 -0.017411 -0.015285 0.026845 1.88220 8.14098 21.45500 0.006796 0.010577 0.003394 5.52740 5.01173 20.52544 -0.017411 -0.015285 0.026845 5.48743 3.19069 21.45500 0.006796 0.010577 0.003394 0.75176 4.93343 20.38294 0.009929 -0.001956 0.007869 0.79721 3.28122 21.57559 -0.053071 -0.016177 -0.079354 4.35699 -0.01686 20.38294 0.009929 -0.001956 0.007869 4.40244 8.23152 21.57559 -0.053071 -0.016177 -0.079354 1.72722 6.04855 19.74436 0.051821 0.038728 -0.046072 1.67052 2.05478 21.82832 0.016959 -0.095126 -0.024921 5.33246 1.09826 19.74436 0.051821 0.038728 -0.046072 5.27576 7.00507 21.82832 0.016959 -0.095126 -0.024921 2.51994 6.23754 22.92441 -0.015708 0.111736 0.005535 2.42440 3.21939 18.85570 -0.003632 0.002122 0.000907 6.12518 1.28724 22.92441 -0.015708 0.111736 0.005535 6.02964 8.16968 18.85570 -0.003632 0.002122 0.000907 -1.39282 -0.04839 23.63156 0.073067 -0.125979 0.036400 0.41673 8.02724 18.91136 0.003880 0.016668 -0.043037 2.21242 4.90191 23.63156 0.073067 -0.125979 0.036400 4.02196 3.07695 18.91136 0.003880 0.016668 -0.043037 ----------------------------------------------------------------------------------- total drift: -0.000325 0.000300 -0.001605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9699308375 eV energy without entropy= -504.9699308375 energy(sigma->0) = -504.96993084 d Force = 0.7570706E-02[ 0.502E-02, 0.101E-01] d Energy = 0.7673162E-02-0.102E-03 d Force =-0.4392397E+02[-0.438E+02,-0.440E+02] d Ewald =-0.4392373E+02-0.240E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007673 1 .order -0.007571 -0.010121 -0.005020 (g-gl).g = 0.369E-01 g.g = 0.368E-01 gl.gl = 0.411E-01 g(Force) = 0.368E-01 g(Stress)= 0.000E+00 ortho =-0.660E-02 gamma = 0.89770 trial = 0.32761 opt step = 0.59236 (harmonic = 0.65005) maximal distance =0.02056482 next E = -504.972013 (d E = -0.00976) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1341472E-01 (-0.6863552E+00) number of electron 319.9999997 magnetization augmentation part 24.2843296 magnetization free energy = -0.499519808822E+03 energy without entropy= -0.499519808822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1501091E-01 (-0.1662877E-01) number of electron 319.9999997 magnetization augmentation part 24.2849084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 0.8582 free energy = -0.499534819728E+03 energy without entropy= -0.499534819728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8061589E-03 (-0.3952715E-03) number of electron 319.9999997 magnetization augmentation part 24.2850080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 0.9244 1.6779 free energy = -0.499534013569E+03 energy without entropy= -0.499534013569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1965696E-03 (-0.3362347E-03) number of electron 319.9999997 magnetization augmentation part 24.2849148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.9527 0.9240 0.9240 free energy = -0.499533816999E+03 energy without entropy= -0.499533816999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4539602E-04 (-0.6505664E-04) number of electron 319.9999997 magnetization augmentation part 24.2846508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.4035 1.0043 1.0043 0.8378 free energy = -0.499533771603E+03 energy without entropy= -0.499533771603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1973911E-04 (-0.1078486E-04) number of electron 319.9999997 magnetization augmentation part 24.2848639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.4084 1.1295 1.1295 0.9136 0.9136 free energy = -0.499533791342E+03 energy without entropy= -0.499533791342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 468( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6190930E-05 (-0.6534214E-06) number of electron 319.9999997 magnetization augmentation part 24.2848639 magnetization free energy = -0.499533797533E+03 energy without entropy= -0.499533797533E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6586 2 -41.6586 3 -44.7723 4 -44.7723 5-100.1269 6 -96.4690 7-100.1269 8 -96.4690 9 -79.8861 10 -76.0055 11 -79.8861 12 -76.0055 13 -80.2323 14 -75.9336 15 -80.2323 16 -75.9336 17 -79.4659 18 -76.4141 19 -79.4659 20 -76.4141 21 -79.8276 22 -76.3376 23 -79.8276 24 -76.3376 25 -78.4619 26 -76.9396 27 -78.4619 28 -76.9396 29 -78.5511 30 -76.8426 31 -78.5511 32 -76.8426 33 -77.5349 34 -77.3817 35 -77.5349 36 -77.3817 37 -80.8119 38 -80.7531 39 -80.8119 40 -80.7531 41 -80.7393 42 -80.7942 43 -80.7393 44 -80.7942 45 -81.4124 46 -79.9880 47 -81.4124 48 -79.9880 49 -42.4551 50 -39.6691 51 -42.4551 52 -39.6691 53 -42.2092 54 -39.9682 55 -42.2092 56 -39.9682 57 -42.1170 58 -40.1876 59 -42.1170 60 -40.1876 61 -42.2476 62 -40.0744 63 -42.2476 64 -40.0744 65 -41.4953 66 -39.9059 67 -41.4953 68 -39.9059 69 -39.9849 70 -41.0688 71 -39.9849 72 -41.0688 73 -43.6510 74 -44.2689 75 -43.6510 76 -44.2689 77 -44.2494 78 -44.0430 79 -44.2494 80 -44.0430 81 -44.1969 82 -44.1888 83 -44.1969 84 -44.1888 85 -43.6086 86 -44.3225 87 -43.6086 88 -44.3225 89 -45.1779 90 -43.4297 91 -45.1779 92 -43.4297 93 -45.2437 94 -43.2724 95 -45.2437 96 -43.2724 E-fermi : -2.0935 XC(G=0): -4.2030 alpha+bet : -3.1374 Fermi energy: -2.0935132317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5922 2.00000 2 -28.5736 2.00000 3 -26.1748 2.00000 4 -26.1511 2.00000 5 -25.7597 2.00000 6 -25.6738 2.00000 7 -25.5915 2.00000 8 -25.5223 2.00000 9 -25.5127 2.00000 10 -25.3019 2.00000 11 -25.1699 2.00000 12 -25.1383 2.00000 13 -24.9032 2.00000 14 -24.8787 2.00000 15 -24.6904 2.00000 16 -24.6876 2.00000 17 -24.4443 2.00000 18 -24.4291 2.00000 19 -24.4198 2.00000 20 -24.3913 2.00000 21 -24.1855 2.00000 22 -24.0931 2.00000 23 -23.3107 2.00000 24 -23.2888 2.00000 25 -23.1900 2.00000 26 -23.1873 2.00000 27 -22.2235 2.00000 28 -22.2186 2.00000 29 -21.9536 2.00000 30 -21.9532 2.00000 31 -21.6642 2.00000 32 -21.5497 2.00000 33 -21.4831 2.00000 34 -21.4263 2.00000 35 -20.8651 2.00000 36 -20.6850 2.00000 37 -20.6777 2.00000 38 -20.5989 2.00000 39 -20.4570 2.00000 40 -20.4165 2.00000 41 -14.8929 2.00000 42 -14.5280 2.00000 43 -13.9925 2.00000 44 -13.8805 2.00000 45 -13.8186 2.00000 46 -13.7782 2.00000 47 -13.5496 2.00000 48 -13.2758 2.00000 49 -12.9833 2.00000 50 -12.9180 2.00000 51 -12.8715 2.00000 52 -12.8582 2.00000 53 -12.6745 2.00000 54 -12.6682 2.00000 55 -12.0405 2.00000 56 -11.8929 2.00000 57 -11.8726 2.00000 58 -11.6954 2.00000 59 -11.6547 2.00000 60 -11.2777 2.00000 61 -11.1972 2.00000 62 -11.1708 2.00000 63 -11.1677 2.00000 64 -11.0225 2.00000 65 -10.9234 2.00000 66 -10.9117 2.00000 67 -10.7702 2.00000 68 -10.6658 2.00000 69 -10.5658 2.00000 70 -10.5430 2.00000 71 -10.4101 2.00000 72 -10.3946 2.00000 73 -10.3369 2.00000 74 -10.2112 2.00000 75 -10.1873 2.00000 76 -10.1106 2.00000 77 -10.0232 2.00000 78 -9.8553 2.00000 79 -9.8410 2.00000 80 -9.8381 2.00000 81 -9.7422 2.00000 82 -9.7259 2.00000 83 -9.4637 2.00000 84 -9.3547 2.00000 85 -9.0710 2.00000 86 -8.9108 2.00000 87 -8.8699 2.00000 88 -8.6672 2.00000 89 -8.5812 2.00000 90 -8.5234 2.00000 91 -8.4879 2.00000 92 -8.4518 2.00000 93 -8.3905 2.00000 94 -8.3734 2.00000 95 -8.2987 2.00000 96 -8.2724 2.00000 97 -8.2427 2.00000 98 -8.1605 2.00000 99 -8.0551 2.00000 100 -8.0326 2.00000 101 -8.0313 2.00000 102 -7.9942 2.00000 103 -7.9582 2.00000 104 -7.9149 2.00000 105 -7.8846 2.00000 106 -7.8805 2.00000 107 -7.8060 2.00000 108 -7.7905 2.00000 109 -7.7413 2.00000 110 -7.6701 2.00000 111 -7.6468 2.00000 112 -7.6241 2.00000 113 -7.5545 2.00000 114 -7.5002 2.00000 115 -7.3791 2.00000 116 -7.2652 2.00000 117 -7.0982 2.00000 118 -6.9551 2.00000 119 -6.9352 2.00000 120 -6.8045 2.00000 121 -6.8026 2.00000 122 -6.7522 2.00000 123 -6.6929 2.00000 124 -6.6683 2.00000 125 -6.4556 2.00000 126 -6.4422 2.00000 127 -6.3181 2.00000 128 -6.2919 2.00000 129 -6.2536 2.00000 130 -6.2420 2.00000 131 -6.0895 2.00000 132 -6.0355 2.00000 133 -5.5072 2.00000 134 -5.4320 2.00000 135 -5.3244 2.00000 136 -5.2349 2.00000 137 -5.2110 2.00000 138 -5.1057 2.00000 139 -5.0187 2.00000 140 -4.7709 2.00000 141 -4.7023 2.00000 142 -4.6784 2.00000 143 -4.5211 2.00000 144 -4.4951 2.00000 145 -4.3941 2.00000 146 -4.3825 2.00000 147 -4.2102 2.00000 148 -4.2041 2.00000 149 -4.1733 2.00000 150 -4.1265 2.00000 151 -4.0416 2.00000 152 -4.0376 2.00000 153 -3.7215 2.00000 154 -3.6389 2.00000 155 -2.7595 2.00000 156 -2.7208 2.00000 157 -2.6437 2.00000 158 -2.5338 2.00000 159 -2.4042 2.00000 160 -2.3902 2.00000 161 -1.3387 0.00000 162 0.0289 0.00000 163 0.2234 0.00000 164 0.5787 0.00000 165 1.1859 0.00000 166 1.4631 0.00000 167 1.9013 0.00000 168 1.9067 0.00000 169 1.9889 0.00000 170 2.0841 0.00000 171 2.1149 0.00000 172 2.3962 0.00000 173 2.4787 0.00000 174 2.5293 0.00000 175 2.6543 0.00000 176 2.8033 0.00000 177 2.9027 0.00000 178 2.9163 0.00000 179 2.9993 0.00000 180 3.0737 0.00000 181 3.1561 0.00000 182 3.2307 0.00000 183 3.2866 0.00000 184 3.3634 0.00000 185 3.4343 0.00000 186 3.6017 0.00000 187 3.6368 0.00000 188 3.8280 0.00000 189 3.8812 0.00000 190 3.8983 0.00000 191 3.9944 0.00000 192 4.0512 0.00000 193 4.0869 0.00000 194 4.1872 0.00000 195 4.2545 0.00000 196 4.2728 0.00000 197 4.3492 0.00000 198 4.4410 0.00000 199 4.5208 0.00000 200 4.5835 0.00000 201 4.8628 0.00000 202 4.9752 0.00000 203 5.0912 0.00000 204 5.1212 0.00000 205 5.1541 0.00000 206 5.2019 0.00000 207 5.2745 0.00000 208 5.3195 0.00000 209 5.3852 0.00000 210 5.3933 0.00000 211 5.4132 0.00000 212 5.4987 0.00000 213 5.5139 0.00000 214 5.5349 0.00000 215 5.6381 0.00000 216 5.6580 0.00000 217 5.6646 0.00000 218 5.7839 0.00000 219 5.7968 0.00000 220 5.7998 0.00000 221 5.8310 0.00000 222 5.9170 0.00000 223 6.0112 0.00000 224 6.0711 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5855 2.00000 2 -28.5762 2.00000 3 -26.1676 2.00000 4 -26.1556 2.00000 5 -25.7464 2.00000 6 -25.7066 2.00000 7 -25.5683 2.00000 8 -25.5303 2.00000 9 -25.4727 2.00000 10 -25.3632 2.00000 11 -25.1704 2.00000 12 -25.1541 2.00000 13 -24.8964 2.00000 14 -24.8842 2.00000 15 -24.7389 2.00000 16 -24.7294 2.00000 17 -24.5032 2.00000 18 -24.4871 2.00000 19 -24.2895 2.00000 20 -24.2692 2.00000 21 -24.1667 2.00000 22 -24.1021 2.00000 23 -23.3056 2.00000 24 -23.2946 2.00000 25 -23.1900 2.00000 26 -23.1886 2.00000 27 -22.2189 2.00000 28 -22.2169 2.00000 29 -21.9831 2.00000 30 -21.9802 2.00000 31 -21.6230 2.00000 32 -21.5345 2.00000 33 -21.4894 2.00000 34 -21.4276 2.00000 35 -20.8122 2.00000 36 -20.7207 2.00000 37 -20.6612 2.00000 38 -20.6216 2.00000 39 -20.4516 2.00000 40 -20.4326 2.00000 41 -14.8603 2.00000 42 -14.6931 2.00000 43 -13.9841 2.00000 44 -13.9172 2.00000 45 -13.8189 2.00000 46 -13.7966 2.00000 47 -13.4182 2.00000 48 -13.3149 2.00000 49 -13.1516 2.00000 50 -13.1485 2.00000 51 -12.8767 2.00000 52 -12.8500 2.00000 53 -12.6043 2.00000 54 -12.5484 2.00000 55 -11.9811 2.00000 56 -11.9675 2.00000 57 -11.6557 2.00000 58 -11.5640 2.00000 59 -11.5512 2.00000 60 -11.3302 2.00000 61 -11.1987 2.00000 62 -11.1722 2.00000 63 -11.1339 2.00000 64 -11.0627 2.00000 65 -10.9127 2.00000 66 -10.9059 2.00000 67 -10.8000 2.00000 68 -10.6734 2.00000 69 -10.5137 2.00000 70 -10.5074 2.00000 71 -10.3489 2.00000 72 -10.3122 2.00000 73 -10.2259 2.00000 74 -10.1853 2.00000 75 -10.1812 2.00000 76 -10.1596 2.00000 77 -10.0955 2.00000 78 -10.0307 2.00000 79 -9.8096 2.00000 80 -9.7891 2.00000 81 -9.7311 2.00000 82 -9.6822 2.00000 83 -9.4250 2.00000 84 -9.3903 2.00000 85 -9.0749 2.00000 86 -8.9832 2.00000 87 -8.8384 2.00000 88 -8.7205 2.00000 89 -8.6158 2.00000 90 -8.5461 2.00000 91 -8.4307 2.00000 92 -8.3840 2.00000 93 -8.3814 2.00000 94 -8.3467 2.00000 95 -8.2697 2.00000 96 -8.2618 2.00000 97 -8.2081 2.00000 98 -8.1483 2.00000 99 -8.1043 2.00000 100 -8.0894 2.00000 101 -8.0765 2.00000 102 -8.0316 2.00000 103 -8.0184 2.00000 104 -7.9890 2.00000 105 -7.9131 2.00000 106 -7.8324 2.00000 107 -7.8026 2.00000 108 -7.7371 2.00000 109 -7.6892 2.00000 110 -7.6838 2.00000 111 -7.6607 2.00000 112 -7.6361 2.00000 113 -7.5568 2.00000 114 -7.5511 2.00000 115 -7.4617 2.00000 116 -7.4216 2.00000 117 -7.0193 2.00000 118 -6.9951 2.00000 119 -6.8742 2.00000 120 -6.8101 2.00000 121 -6.7944 2.00000 122 -6.7580 2.00000 123 -6.6262 2.00000 124 -6.5971 2.00000 125 -6.4545 2.00000 126 -6.4518 2.00000 127 -6.3777 2.00000 128 -6.3220 2.00000 129 -6.2616 2.00000 130 -6.2402 2.00000 131 -6.1452 2.00000 132 -6.1231 2.00000 133 -5.5229 2.00000 134 -5.4772 2.00000 135 -5.3096 2.00000 136 -5.2473 2.00000 137 -5.1401 2.00000 138 -5.0954 2.00000 139 -4.9560 2.00000 140 -4.8469 2.00000 141 -4.6975 2.00000 142 -4.6877 2.00000 143 -4.5334 2.00000 144 -4.5280 2.00000 145 -4.4133 2.00000 146 -4.4078 2.00000 147 -4.2444 2.00000 148 -4.2332 2.00000 149 -4.1378 2.00000 150 -4.0749 2.00000 151 -4.0477 2.00000 152 -4.0255 2.00000 153 -3.6972 2.00000 154 -3.6531 2.00000 155 -2.7417 2.00000 156 -2.7241 2.00000 157 -2.6163 2.00000 158 -2.5604 2.00000 159 -2.4063 2.00000 160 -2.3977 2.00000 161 -0.9404 0.00000 162 -0.1113 0.00000 163 0.5511 0.00000 164 0.6229 0.00000 165 0.9460 0.00000 166 1.3922 0.00000 167 1.6461 0.00000 168 1.7423 0.00000 169 1.9453 0.00000 170 2.1718 0.00000 171 2.2342 0.00000 172 2.3958 0.00000 173 2.5545 0.00000 174 2.6235 0.00000 175 2.6364 0.00000 176 2.7258 0.00000 177 2.8836 0.00000 178 2.9862 0.00000 179 3.0883 0.00000 180 3.1216 0.00000 181 3.1487 0.00000 182 3.1885 0.00000 183 3.3586 0.00000 184 3.4300 0.00000 185 3.4365 0.00000 186 3.5842 0.00000 187 3.6002 0.00000 188 3.6704 0.00000 189 3.7833 0.00000 190 3.9354 0.00000 191 4.0929 0.00000 192 4.1758 0.00000 193 4.2596 0.00000 194 4.3093 0.00000 195 4.3385 0.00000 196 4.4321 0.00000 197 4.5088 0.00000 198 4.5141 0.00000 199 4.6250 0.00000 200 4.6734 0.00000 201 4.7373 0.00000 202 4.8658 0.00000 203 4.8995 0.00000 204 5.0021 0.00000 205 5.0045 0.00000 206 5.1645 0.00000 207 5.1860 0.00000 208 5.2353 0.00000 209 5.2668 0.00000 210 5.3141 0.00000 211 5.3502 0.00000 212 5.4040 0.00000 213 5.4733 0.00000 214 5.5982 0.00000 215 5.6468 0.00000 216 5.6610 0.00000 217 5.7438 0.00000 218 5.7838 0.00000 219 5.7993 0.00000 220 5.8725 0.00000 221 5.9090 0.00000 222 5.9409 0.00000 223 5.9792 0.00000 224 6.0364 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5830 2.00000 2 -28.5830 2.00000 3 -26.1622 2.00000 4 -26.1622 2.00000 5 -25.7174 2.00000 6 -25.7174 2.00000 7 -25.6098 2.00000 8 -25.6098 2.00000 9 -25.3183 2.00000 10 -25.3183 2.00000 11 -25.1950 2.00000 12 -25.1950 2.00000 13 -24.8911 2.00000 14 -24.8911 2.00000 15 -24.6882 2.00000 16 -24.6882 2.00000 17 -24.4347 2.00000 18 -24.4347 2.00000 19 -24.4063 2.00000 20 -24.4063 2.00000 21 -24.1363 2.00000 22 -24.1363 2.00000 23 -23.2996 2.00000 24 -23.2996 2.00000 25 -23.1893 2.00000 26 -23.1893 2.00000 27 -22.2209 2.00000 28 -22.2209 2.00000 29 -21.9537 2.00000 30 -21.9537 2.00000 31 -21.5816 2.00000 32 -21.5816 2.00000 33 -21.4930 2.00000 34 -21.4930 2.00000 35 -20.7655 2.00000 36 -20.7655 2.00000 37 -20.6327 2.00000 38 -20.6327 2.00000 39 -20.4386 2.00000 40 -20.4386 2.00000 41 -14.7572 2.00000 42 -14.7572 2.00000 43 -13.8771 2.00000 44 -13.8771 2.00000 45 -13.6965 2.00000 46 -13.6965 2.00000 47 -13.5401 2.00000 48 -13.5401 2.00000 49 -12.9577 2.00000 50 -12.9577 2.00000 51 -12.8401 2.00000 52 -12.8401 2.00000 53 -12.7219 2.00000 54 -12.7219 2.00000 55 -11.9344 2.00000 56 -11.9344 2.00000 57 -11.7346 2.00000 58 -11.7346 2.00000 59 -11.5140 2.00000 60 -11.5140 2.00000 61 -11.1857 2.00000 62 -11.1857 2.00000 63 -11.0961 2.00000 64 -11.0961 2.00000 65 -10.8927 2.00000 66 -10.8927 2.00000 67 -10.7892 2.00000 68 -10.7892 2.00000 69 -10.5229 2.00000 70 -10.5229 2.00000 71 -10.4030 2.00000 72 -10.4030 2.00000 73 -10.2335 2.00000 74 -10.2335 2.00000 75 -10.1781 2.00000 76 -10.1781 2.00000 77 -9.8755 2.00000 78 -9.8755 2.00000 79 -9.8414 2.00000 80 -9.8414 2.00000 81 -9.8108 2.00000 82 -9.8108 2.00000 83 -9.3418 2.00000 84 -9.3418 2.00000 85 -9.0858 2.00000 86 -9.0858 2.00000 87 -8.7093 2.00000 88 -8.7093 2.00000 89 -8.5532 2.00000 90 -8.5532 2.00000 91 -8.4602 2.00000 92 -8.4602 2.00000 93 -8.3414 2.00000 94 -8.3414 2.00000 95 -8.2944 2.00000 96 -8.2944 2.00000 97 -8.1636 2.00000 98 -8.1636 2.00000 99 -8.0552 2.00000 100 -8.0552 2.00000 101 -8.0336 2.00000 102 -8.0336 2.00000 103 -7.9022 2.00000 104 -7.9022 2.00000 105 -7.8773 2.00000 106 -7.8773 2.00000 107 -7.8041 2.00000 108 -7.8041 2.00000 109 -7.7538 2.00000 110 -7.7538 2.00000 111 -7.6285 2.00000 112 -7.6285 2.00000 113 -7.5377 2.00000 114 -7.5377 2.00000 115 -7.4015 2.00000 116 -7.4015 2.00000 117 -7.0483 2.00000 118 -7.0483 2.00000 119 -6.8945 2.00000 120 -6.8945 2.00000 121 -6.7763 2.00000 122 -6.7763 2.00000 123 -6.5846 2.00000 124 -6.5846 2.00000 125 -6.4144 2.00000 126 -6.4144 2.00000 127 -6.3288 2.00000 128 -6.3288 2.00000 129 -6.2630 2.00000 130 -6.2630 2.00000 131 -6.0701 2.00000 132 -6.0701 2.00000 133 -5.4558 2.00000 134 -5.4558 2.00000 135 -5.2825 2.00000 136 -5.2825 2.00000 137 -5.1590 2.00000 138 -5.1590 2.00000 139 -4.9021 2.00000 140 -4.9021 2.00000 141 -4.6498 2.00000 142 -4.6498 2.00000 143 -4.5327 2.00000 144 -4.5327 2.00000 145 -4.3866 2.00000 146 -4.3866 2.00000 147 -4.2375 2.00000 148 -4.2375 2.00000 149 -4.1116 2.00000 150 -4.1116 2.00000 151 -4.0639 2.00000 152 -4.0639 2.00000 153 -3.6812 2.00000 154 -3.6812 2.00000 155 -2.7344 2.00000 156 -2.7344 2.00000 157 -2.5893 2.00000 158 -2.5893 2.00000 159 -2.4036 2.00000 160 -2.4036 2.00000 161 -0.8660 0.00000 162 -0.8660 0.00000 163 0.6148 0.00000 164 0.6148 0.00000 165 1.4805 0.00000 166 1.4805 0.00000 167 1.6889 0.00000 168 1.6889 0.00000 169 2.0529 0.00000 170 2.0529 0.00000 171 2.2945 0.00000 172 2.2945 0.00000 173 2.6196 0.00000 174 2.6196 0.00000 175 2.7102 0.00000 176 2.7102 0.00000 177 2.8946 0.00000 178 2.8946 0.00000 179 3.0430 0.00000 180 3.0430 0.00000 181 3.1248 0.00000 182 3.1248 0.00000 183 3.3574 0.00000 184 3.3574 0.00000 185 3.4719 0.00000 186 3.4719 0.00000 187 3.6217 0.00000 188 3.6217 0.00000 189 3.8428 0.00000 190 3.8428 0.00000 191 4.0153 0.00000 192 4.0153 0.00000 193 4.3427 0.00000 194 4.3427 0.00000 195 4.4043 0.00000 196 4.4043 0.00000 197 4.4828 0.00000 198 4.4828 0.00000 199 4.6346 0.00000 200 4.6346 0.00000 201 4.8166 0.00000 202 4.8166 0.00000 203 4.9081 0.00000 204 4.9081 0.00000 205 4.9902 0.00000 206 4.9902 0.00000 207 5.2360 0.00000 208 5.2360 0.00000 209 5.4027 0.00000 210 5.4027 0.00000 211 5.4382 0.00000 212 5.4382 0.00000 213 5.4894 0.00000 214 5.4894 0.00000 215 5.6721 0.00000 216 5.6721 0.00000 217 5.7669 0.00000 218 5.7669 0.00000 219 5.9459 0.00000 220 5.9459 0.00000 221 6.0217 0.00000 222 6.0217 0.00000 223 6.0670 0.00000 224 6.0670 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5815 2.00000 2 -28.5803 2.00000 3 -26.1615 2.00000 4 -26.1597 2.00000 5 -25.7113 2.00000 6 -25.7060 2.00000 7 -25.6315 2.00000 8 -25.6228 2.00000 9 -25.3122 2.00000 10 -25.2974 2.00000 11 -25.2352 2.00000 12 -25.1909 2.00000 13 -24.8932 2.00000 14 -24.8873 2.00000 15 -24.7537 2.00000 16 -24.7341 2.00000 17 -24.5027 2.00000 18 -24.4818 2.00000 19 -24.2812 2.00000 20 -24.2772 2.00000 21 -24.1320 2.00000 22 -24.1304 2.00000 23 -23.3032 2.00000 24 -23.2961 2.00000 25 -23.1931 2.00000 26 -23.1867 2.00000 27 -22.2200 2.00000 28 -22.2165 2.00000 29 -21.9902 2.00000 30 -21.9762 2.00000 31 -21.6300 2.00000 32 -21.5219 2.00000 33 -21.4559 2.00000 34 -21.4525 2.00000 35 -20.8388 2.00000 36 -20.7348 2.00000 37 -20.6410 2.00000 38 -20.6113 2.00000 39 -20.4586 2.00000 40 -20.4255 2.00000 41 -14.7996 2.00000 42 -14.7894 2.00000 43 -13.9054 2.00000 44 -13.8854 2.00000 45 -13.7738 2.00000 46 -13.7729 2.00000 47 -13.4923 2.00000 48 -13.4376 2.00000 49 -13.1575 2.00000 50 -13.1201 2.00000 51 -12.8861 2.00000 52 -12.8631 2.00000 53 -12.6103 2.00000 54 -12.5524 2.00000 55 -11.9060 2.00000 56 -11.8125 2.00000 57 -11.7310 2.00000 58 -11.7056 2.00000 59 -11.5006 2.00000 60 -11.3306 2.00000 61 -11.2310 2.00000 62 -11.1439 2.00000 63 -11.1165 2.00000 64 -11.0905 2.00000 65 -10.9013 2.00000 66 -10.8849 2.00000 67 -10.8312 2.00000 68 -10.7037 2.00000 69 -10.5611 2.00000 70 -10.4004 2.00000 71 -10.3694 2.00000 72 -10.2436 2.00000 73 -10.2199 2.00000 74 -10.2190 2.00000 75 -10.1827 2.00000 76 -10.1773 2.00000 77 -10.0399 2.00000 78 -10.0234 2.00000 79 -9.8119 2.00000 80 -9.7934 2.00000 81 -9.7714 2.00000 82 -9.7325 2.00000 83 -9.4169 2.00000 84 -9.2816 2.00000 85 -9.1510 2.00000 86 -9.0720 2.00000 87 -8.7682 2.00000 88 -8.7575 2.00000 89 -8.6550 2.00000 90 -8.5717 2.00000 91 -8.4034 2.00000 92 -8.3881 2.00000 93 -8.3523 2.00000 94 -8.3441 2.00000 95 -8.2814 2.00000 96 -8.2709 2.00000 97 -8.1967 2.00000 98 -8.1817 2.00000 99 -8.1338 2.00000 100 -8.1175 2.00000 101 -8.0665 2.00000 102 -8.0095 2.00000 103 -7.9910 2.00000 104 -7.9028 2.00000 105 -7.8793 2.00000 106 -7.8355 2.00000 107 -7.8105 2.00000 108 -7.7538 2.00000 109 -7.6888 2.00000 110 -7.6745 2.00000 111 -7.6618 2.00000 112 -7.6603 2.00000 113 -7.5711 2.00000 114 -7.5275 2.00000 115 -7.4461 2.00000 116 -7.2801 2.00000 117 -7.0891 2.00000 118 -6.9954 2.00000 119 -6.9797 2.00000 120 -6.8223 2.00000 121 -6.8012 2.00000 122 -6.7658 2.00000 123 -6.6386 2.00000 124 -6.5000 2.00000 125 -6.4722 2.00000 126 -6.4231 2.00000 127 -6.4050 2.00000 128 -6.3687 2.00000 129 -6.2562 2.00000 130 -6.2417 2.00000 131 -6.1351 2.00000 132 -6.1223 2.00000 133 -5.5486 2.00000 134 -5.4559 2.00000 135 -5.3119 2.00000 136 -5.2269 2.00000 137 -5.1256 2.00000 138 -5.1196 2.00000 139 -4.9624 2.00000 140 -4.8569 2.00000 141 -4.6821 2.00000 142 -4.6717 2.00000 143 -4.5623 2.00000 144 -4.5482 2.00000 145 -4.4698 2.00000 146 -4.3498 2.00000 147 -4.1995 2.00000 148 -4.1979 2.00000 149 -4.1429 2.00000 150 -4.1195 2.00000 151 -4.0983 2.00000 152 -3.9882 2.00000 153 -3.6967 2.00000 154 -3.6487 2.00000 155 -2.7346 2.00000 156 -2.7309 2.00000 157 -2.6374 2.00000 158 -2.5366 2.00000 159 -2.4170 2.00000 160 -2.3834 2.00000 161 -0.5732 0.00000 162 -0.5282 0.00000 163 0.3994 0.00000 164 0.5487 0.00000 165 1.1236 0.00000 166 1.1803 0.00000 167 1.7739 0.00000 168 1.9297 0.00000 169 2.0769 0.00000 170 2.1458 0.00000 171 2.2368 0.00000 172 2.3882 0.00000 173 2.5301 0.00000 174 2.5924 0.00000 175 2.7703 0.00000 176 2.8167 0.00000 177 2.9415 0.00000 178 2.9826 0.00000 179 3.0942 0.00000 180 3.1613 0.00000 181 3.1937 0.00000 182 3.2245 0.00000 183 3.3886 0.00000 184 3.3886 0.00000 185 3.4939 0.00000 186 3.5924 0.00000 187 3.6188 0.00000 188 3.6932 0.00000 189 3.7343 0.00000 190 3.7963 0.00000 191 3.9831 0.00000 192 4.0478 0.00000 193 4.1741 0.00000 194 4.2217 0.00000 195 4.3110 0.00000 196 4.4184 0.00000 197 4.5395 0.00000 198 4.5654 0.00000 199 4.6921 0.00000 200 4.6967 0.00000 201 4.8060 0.00000 202 4.8257 0.00000 203 4.8560 0.00000 204 4.8939 0.00000 205 4.9754 0.00000 206 5.0752 0.00000 207 5.1035 0.00000 208 5.1556 0.00000 209 5.2580 0.00000 210 5.3640 0.00000 211 5.4230 0.00000 212 5.4687 0.00000 213 5.5311 0.00000 214 5.5342 0.00000 215 5.5812 0.00000 216 5.5908 0.00000 217 5.6635 0.00000 218 5.7280 0.00000 219 5.7663 0.00000 220 5.8143 0.00000 221 5.8195 0.00000 222 5.9063 0.00000 223 5.9315 0.00000 224 5.9834 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.975 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.003 10.344 -0.001 -0.001 14.567 -0.001 -0.001 0.005 0.020 -0.001 10.345 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.001 0.003 14.566 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.003 -0.033 0.030 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.024 0.015 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.004 -0.011 -0.033 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.002 -0.000 0.015 -0.006 0.030 -0.002 0.000 -0.014 0.113 -0.000 0.002 -0.012 -0.007 -0.003 0.005 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.002 -0.005 -0.007 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.003 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.004 0.008 -0.024 0.001 -0.004 0.015 -0.014 0.000 -0.002 0.002 0.011 0.004 -0.004 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288224 Edisp (eV): -5.43858 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81730.75991 82236.88912-88813.60428 -361.13743 238.79821 462.29970 Hartree 86472.19081 86861.37807-80959.26408 -228.22754 99.80116 282.40920 E(xc) -1471.28027 -1470.61554 -1473.74077 -0.60607 0.72860 1.36900 Local ************************165409.47914 574.95651 -297.61274 -713.02333 n-local -842.35633 -834.79437 -859.64157 -1.85597 -2.66536 0.96622 augment 207.35953 208.36659 219.85627 0.85890 -2.76784 -1.83569 Kinetic 6075.76794 6078.25914 6268.17394 14.52539 -36.50432 -31.44813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83892 -6.81510 -5.95675 0.14941 -0.13202 0.03545 ------------------------------------------------------------------------------------- Total 4.57019 2.86256 -1.95945 -1.33680 -0.35430 0.77243 in kB 3.94500 2.47097 -1.69140 -1.15393 -0.30584 0.66676 external pressure = 1.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.618E+01 -.136E+01 0.150E+03 -.517E+01 0.151E+01 -.151E+03 -.110E+01 -.138E+00 0.113E+01 0.252E-05 0.489E-05 0.946E-04 0.618E+01 -.136E+01 0.150E+03 -.517E+01 0.151E+01 -.151E+03 -.110E+01 -.138E+00 0.113E+01 0.252E-05 0.489E-05 0.946E-04 -.584E+01 0.162E+01 -.290E+03 0.566E+01 -.214E+01 0.289E+03 0.183E+00 0.550E+00 0.116E+01 -.783E-04 -.685E-04 -.142E-02 -.584E+01 0.162E+01 -.290E+03 0.566E+01 -.214E+01 0.289E+03 0.183E+00 0.550E+00 0.116E+01 -.783E-04 -.685E-04 -.142E-02 -.260E+01 -.129E+01 -.298E+03 0.213E+01 0.314E+01 0.292E+03 0.468E+00 -.190E+01 0.600E+01 0.377E-03 -.744E-04 0.134E-02 -.456E+01 0.769E+01 0.996E+03 0.310E+01 -.903E+01 -.100E+04 0.145E+01 0.117E+01 0.421E+01 -.154E-02 0.309E-02 -.552E-02 -.260E+01 -.129E+01 -.298E+03 0.213E+01 0.314E+01 0.292E+03 0.468E+00 -.190E+01 0.600E+01 0.377E-03 -.744E-04 0.134E-02 -.456E+01 0.769E+01 0.996E+03 0.310E+01 -.903E+01 -.100E+04 0.145E+01 0.117E+01 0.421E+01 -.154E-02 0.309E-02 -.552E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.215E+03 -.361E+02 0.224E+02 0.763E+01 -.397E-03 -.220E-03 0.250E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.270E+02 0.564E-03 -.233E-02 -.732E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.215E+03 -.361E+02 0.224E+02 0.763E+01 -.397E-03 -.220E-03 0.250E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.270E+02 0.564E-03 -.233E-02 -.732E-02 0.721E+01 -.826E+02 -.880E+03 -.769E+01 0.925E+02 0.911E+03 0.472E+00 -.989E+01 -.303E+02 -.443E-03 -.754E-04 -.926E-03 -.258E+02 0.237E+03 0.122E+04 0.310E+02 -.279E+03 -.125E+04 -.510E+01 0.424E+02 0.264E+02 0.564E-02 -.597E-02 0.313E-03 0.721E+01 -.826E+02 -.880E+03 -.769E+01 0.925E+02 0.911E+03 0.472E+00 -.989E+01 -.303E+02 -.443E-03 -.754E-04 -.926E-03 -.258E+02 0.237E+03 0.122E+04 0.310E+02 -.279E+03 -.125E+04 -.510E+01 0.424E+02 0.264E+02 0.564E-02 -.597E-02 0.313E-03 -.191E+02 -.211E+03 0.905E+01 0.230E+02 0.253E+03 -.384E+02 -.386E+01 -.420E+02 0.293E+02 0.109E-02 0.746E-03 0.251E-02 0.805E+02 0.803E+02 0.450E+03 -.899E+02 -.915E+02 -.419E+03 0.944E+01 0.113E+02 -.313E+02 0.125E-02 0.668E-03 0.113E-03 -.191E+02 -.211E+03 0.905E+01 0.230E+02 0.253E+03 -.384E+02 -.386E+01 -.420E+02 0.293E+02 0.109E-02 0.746E-03 0.251E-02 0.805E+02 0.803E+02 0.450E+03 -.899E+02 -.915E+02 -.419E+03 0.944E+01 0.113E+02 -.313E+02 0.125E-02 0.668E-03 0.113E-03 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.178E+03 0.346E+02 0.252E+02 0.127E+02 -.359E-03 -.256E-03 0.872E-03 -.228E+03 -.115E+03 0.104E+04 0.262E+03 0.137E+03 -.105E+04 -.336E+02 -.219E+02 0.774E+01 0.160E-02 -.214E-02 -.278E-02 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.178E+03 0.346E+02 0.252E+02 0.127E+02 -.359E-03 -.256E-03 0.872E-03 -.228E+03 -.115E+03 0.104E+04 0.262E+03 0.137E+03 -.105E+04 -.336E+02 -.219E+02 0.774E+01 0.160E-02 -.214E-02 -.278E-02 -.229E+01 -.185E+02 0.186E+03 -.133E+02 0.950E+01 -.219E+03 0.156E+02 0.896E+01 0.337E+02 0.115E-02 -.112E-02 0.324E-02 0.244E+02 0.121E+02 0.642E+03 -.230E+02 -.140E+02 -.611E+03 -.137E+01 0.191E+01 -.315E+02 0.129E-02 0.184E-02 -.666E-02 -.229E+01 -.185E+02 0.186E+03 -.133E+02 0.950E+01 -.219E+03 0.156E+02 0.896E+01 0.337E+02 0.115E-02 -.112E-02 0.324E-02 0.244E+02 0.121E+02 0.642E+03 -.230E+02 -.140E+02 -.611E+03 -.137E+01 0.191E+01 -.315E+02 0.129E-02 0.184E-02 -.666E-02 -.287E+02 0.578E+02 0.118E+03 0.579E+02 -.807E+02 -.978E+02 -.292E+02 0.229E+02 -.200E+02 -.916E-04 -.260E-02 0.461E-03 0.504E+02 -.503E+02 0.784E+03 -.771E+02 0.602E+02 -.778E+03 0.267E+02 -.996E+01 -.644E+01 0.197E-02 0.147E-02 -.256E-02 -.287E+02 0.578E+02 0.118E+03 0.579E+02 -.807E+02 -.978E+02 -.292E+02 0.229E+02 -.200E+02 -.916E-04 -.260E-02 0.461E-03 0.504E+02 -.503E+02 0.784E+03 -.771E+02 0.602E+02 -.778E+03 0.267E+02 -.996E+01 -.644E+01 0.197E-02 0.147E-02 -.256E-02 0.523E+02 -.293E+02 0.176E+03 -.746E+02 0.406E+02 -.148E+03 0.223E+02 -.113E+02 -.283E+02 0.883E-03 0.145E-02 0.270E-02 -.477E+02 -.165E+02 0.497E+03 0.340E+02 0.409E+01 -.469E+03 0.138E+02 0.125E+02 -.281E+02 0.254E-02 0.608E-03 0.437E-03 0.523E+02 -.293E+02 0.176E+03 -.746E+02 0.406E+02 -.148E+03 0.223E+02 -.113E+02 -.283E+02 0.883E-03 0.145E-02 0.270E-02 -.477E+02 -.165E+02 0.497E+03 0.340E+02 0.409E+01 -.469E+03 0.138E+02 0.125E+02 -.281E+02 0.254E-02 0.608E-03 0.437E-03 -.630E+01 0.565E+00 -.811E+03 -.111E+02 0.206E+01 0.839E+03 0.175E+02 -.261E+01 -.279E+02 -.874E-03 -.223E-03 -.147E-02 0.487E+02 -.106E+02 -.110E+04 -.669E+02 0.259E+02 0.113E+04 0.182E+02 -.153E+02 -.313E+02 -.246E-02 -.211E-02 -.501E-02 -.630E+01 0.565E+00 -.811E+03 -.111E+02 0.206E+01 0.839E+03 0.175E+02 -.261E+01 -.279E+02 -.874E-03 -.223E-03 -.147E-02 0.487E+02 -.106E+02 -.110E+04 -.669E+02 0.259E+02 0.113E+04 0.182E+02 -.153E+02 -.313E+02 -.246E-02 -.211E-02 -.501E-02 -.143E+01 -.263E+01 -.741E+03 0.191E+02 0.570E+01 0.768E+03 -.177E+02 -.305E+01 -.268E+02 -.266E-02 -.483E-03 -.440E-02 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.623E+01 0.113E+04 -.206E+02 -.200E+02 -.259E+02 -.195E-02 0.121E-02 -.537E-02 -.143E+01 -.263E+01 -.741E+03 0.191E+02 0.570E+01 0.768E+03 -.177E+02 -.305E+01 -.268E+02 -.266E-02 -.483E-03 -.440E-02 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.623E+01 0.113E+04 -.206E+02 -.200E+02 -.259E+02 -.195E-02 0.121E-02 -.537E-02 -.592E+02 0.216E+00 -.114E+04 0.986E+02 -.144E+02 0.113E+04 -.393E+02 0.141E+02 0.954E+01 -.616E-02 0.351E-02 -.899E-02 0.758E+01 -.763E+01 -.415E+03 -.650E+01 0.211E+02 0.441E+03 -.111E+01 -.135E+02 -.264E+02 -.447E-03 -.149E-03 0.109E-02 -.592E+02 0.216E+00 -.114E+04 0.986E+02 -.144E+02 0.113E+04 -.393E+02 0.141E+02 0.954E+01 -.616E-02 0.351E-02 -.899E-02 0.758E+01 -.763E+01 -.415E+03 -.650E+01 0.211E+02 0.441E+03 -.111E+01 -.135E+02 -.264E+02 -.447E-03 -.149E-03 0.109E-02 0.700E+01 -.588E+02 -.212E+02 -.864E+01 0.656E+02 0.258E+02 0.165E+01 -.682E+01 -.455E+01 0.751E-04 -.242E-04 0.541E-03 -.394E+01 0.201E+02 0.172E+03 0.626E+01 -.239E+02 -.177E+03 -.239E+01 0.386E+01 0.412E+01 -.220E-04 0.311E-04 -.104E-02 0.700E+01 -.588E+02 -.212E+02 -.864E+01 0.656E+02 0.258E+02 0.165E+01 -.682E+01 -.455E+01 0.751E-04 -.242E-04 0.541E-03 -.394E+01 0.201E+02 0.172E+03 0.626E+01 -.239E+02 -.177E+03 -.239E+01 0.386E+01 0.412E+01 -.220E-04 0.311E-04 -.104E-02 -.479E+02 0.257E+02 -.737E+01 0.540E+02 -.299E+02 0.109E+02 -.609E+01 0.426E+01 -.345E+01 -.639E-05 0.186E-04 0.493E-03 0.278E+02 -.136E+02 0.173E+03 -.317E+02 0.173E+02 -.178E+03 0.397E+01 -.359E+01 0.444E+01 0.352E-03 -.177E-03 -.480E-03 -.479E+02 0.257E+02 -.737E+01 0.540E+02 -.299E+02 0.109E+02 -.609E+01 0.426E+01 -.345E+01 -.639E-05 0.186E-04 0.493E-03 0.278E+02 -.136E+02 0.173E+03 -.317E+02 0.173E+02 -.178E+03 0.397E+01 -.359E+01 0.444E+01 0.352E-03 -.177E-03 -.480E-03 0.557E+02 0.327E+02 0.870E+02 -.614E+02 -.354E+02 -.924E+02 0.569E+01 0.271E+01 0.528E+01 0.131E-03 -.120E-03 0.474E-03 -.363E+02 -.232E+02 0.111E+03 0.426E+02 0.272E+02 -.110E+03 -.631E+01 -.393E+01 -.986E+00 -.371E-03 -.132E-03 -.410E-03 0.557E+02 0.327E+02 0.870E+02 -.614E+02 -.354E+02 -.924E+02 0.569E+01 0.271E+01 0.528E+01 0.131E-03 -.120E-03 0.474E-03 -.363E+02 -.232E+02 0.111E+03 0.426E+02 0.272E+02 -.110E+03 -.631E+01 -.393E+01 -.986E+00 -.371E-03 -.132E-03 -.410E-03 0.184E+02 -.619E+02 0.408E+01 -.205E+02 0.697E+02 -.264E+01 0.205E+01 -.782E+01 -.142E+01 -.595E-04 -.509E-04 0.529E-03 -.135E+02 0.287E+02 0.192E+03 0.146E+02 -.347E+02 -.196E+03 -.113E+01 0.601E+01 0.433E+01 -.377E-04 0.996E-04 -.669E-03 0.184E+02 -.619E+02 0.408E+01 -.205E+02 0.697E+02 -.264E+01 0.205E+01 -.782E+01 -.142E+01 -.595E-04 -.509E-04 0.529E-03 -.135E+02 0.287E+02 0.192E+03 0.146E+02 -.347E+02 -.196E+03 -.113E+01 0.601E+01 0.433E+01 -.377E-04 0.996E-04 -.669E-03 -.723E+02 -.111E+02 0.658E+02 0.799E+02 0.115E+02 -.680E+02 -.768E+01 -.445E+00 0.227E+01 0.105E-03 0.129E-03 0.254E-03 0.160E+01 -.597E+01 0.158E+03 -.498E+01 0.659E+01 -.163E+03 0.335E+01 -.641E+00 0.472E+01 -.984E-04 -.399E-05 -.583E-03 -.723E+02 -.111E+02 0.658E+02 0.799E+02 0.115E+02 -.680E+02 -.768E+01 -.445E+00 0.227E+01 0.105E-03 0.129E-03 0.254E-03 0.160E+01 -.597E+01 0.158E+03 -.498E+01 0.659E+01 -.163E+03 0.335E+01 -.641E+00 0.472E+01 -.984E-04 -.399E-05 -.583E-03 0.261E+02 0.234E+02 0.773E+02 -.282E+02 -.271E+02 -.807E+02 0.201E+01 0.365E+01 0.345E+01 -.275E-04 0.501E-04 0.178E-03 -.600E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.186E+01 0.918E-04 -.506E-04 -.953E-04 0.261E+02 0.234E+02 0.773E+02 -.282E+02 -.271E+02 -.807E+02 0.201E+01 0.365E+01 0.345E+01 -.275E-04 0.501E-04 0.178E-03 -.600E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.186E+01 0.918E-04 -.506E-04 -.953E-04 -.792E-01 -.188E+02 -.531E+02 -.913E+00 0.230E+02 0.478E+02 0.980E+00 -.418E+01 0.529E+01 -.231E-04 0.107E-03 -.213E-03 0.232E+02 0.590E+02 -.136E+03 -.240E+02 -.660E+02 0.133E+03 0.793E+00 0.690E+01 0.329E+01 -.121E-03 -.125E-03 -.686E-03 -.792E-01 -.188E+02 -.531E+02 -.913E+00 0.230E+02 0.478E+02 0.980E+00 -.418E+01 0.529E+01 -.231E-04 0.107E-03 -.213E-03 0.232E+02 0.590E+02 -.136E+03 -.240E+02 -.660E+02 0.133E+03 0.793E+00 0.690E+01 0.329E+01 -.121E-03 -.125E-03 -.686E-03 -.496E+02 0.167E+02 -.109E+03 0.558E+02 -.209E+02 0.107E+03 -.614E+01 0.418E+01 0.164E+01 0.218E-03 -.631E-04 -.314E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.600E+01 -.236E+01 0.315E+01 0.189E-03 0.514E-04 -.748E-03 -.496E+02 0.167E+02 -.109E+03 0.558E+02 -.209E+02 0.107E+03 -.614E+01 0.418E+01 0.164E+01 0.218E-03 -.631E-04 -.314E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.600E+01 -.236E+01 0.315E+01 0.189E-03 0.514E-04 -.748E-03 0.487E+02 0.154E+02 -.103E+03 -.550E+02 -.196E+02 0.102E+03 0.622E+01 0.417E+01 0.129E+01 0.922E-04 0.154E-03 -.252E-03 0.503E+02 -.159E+02 -.148E+03 -.566E+02 0.179E+02 0.145E+03 0.633E+01 -.205E+01 0.344E+01 -.886E-04 0.125E-03 -.740E-03 0.487E+02 0.154E+02 -.103E+03 -.550E+02 -.196E+02 0.102E+03 0.622E+01 0.417E+01 0.129E+01 0.922E-04 0.154E-03 -.252E-03 0.503E+02 -.159E+02 -.148E+03 -.566E+02 0.179E+02 0.145E+03 0.633E+01 -.205E+01 0.344E+01 -.886E-04 0.125E-03 -.740E-03 -.292E+01 -.150E+02 -.370E+02 0.416E+01 0.190E+02 0.313E+02 -.120E+01 -.390E+01 0.564E+01 -.157E-03 -.161E-03 0.747E-04 -.145E+02 0.702E+02 -.164E+03 0.149E+02 -.780E+02 0.163E+03 -.330E+00 0.772E+01 0.160E+01 0.315E-04 -.940E-04 -.912E-03 -.292E+01 -.150E+02 -.370E+02 0.416E+01 0.190E+02 0.313E+02 -.120E+01 -.390E+01 0.564E+01 -.157E-03 -.161E-03 0.747E-04 -.145E+02 0.702E+02 -.164E+03 0.149E+02 -.780E+02 0.163E+03 -.330E+00 0.772E+01 0.160E+01 0.315E-04 -.940E-04 -.912E-03 0.236E+02 -.737E+02 -.182E+03 -.265E+02 0.816E+02 0.181E+03 0.284E+01 -.776E+01 0.130E+01 -.182E-03 -.154E-03 -.116E-02 0.401E+02 0.985E+01 -.908E+00 -.467E+02 -.113E+02 -.355E+01 0.661E+01 0.141E+01 0.443E+01 -.540E-04 0.233E-04 0.266E-03 0.236E+02 -.737E+02 -.182E+03 -.265E+02 0.816E+02 0.181E+03 0.284E+01 -.776E+01 0.130E+01 -.182E-03 -.154E-03 -.116E-02 0.401E+02 0.985E+01 -.908E+00 -.467E+02 -.113E+02 -.355E+01 0.661E+01 0.141E+01 0.443E+01 -.540E-04 0.233E-04 0.266E-03 0.560E+02 0.348E+02 -.239E+03 -.616E+02 -.389E+02 0.244E+03 0.563E+01 0.398E+01 -.487E+01 -.753E-04 0.153E-03 -.129E-02 -.325E+02 0.185E+02 -.106E+02 0.389E+02 -.210E+02 0.667E+01 -.631E+01 0.249E+01 0.385E+01 0.149E-04 -.363E-04 0.285E-03 0.560E+02 0.348E+02 -.239E+03 -.616E+02 -.389E+02 0.244E+03 0.563E+01 0.398E+01 -.487E+01 -.753E-04 0.153E-03 -.129E-02 -.325E+02 0.185E+02 -.106E+02 0.389E+02 -.210E+02 0.667E+01 -.631E+01 0.249E+01 0.385E+01 0.149E-04 -.363E-04 0.285E-03 ----------------------------------------------------------------------------------------------- -.701E+01 0.138E+02 0.195E+03 0.639E-13 -.103E-12 0.657E-11 0.701E+01 -.138E+02 -.195E+03 0.177E-02 -.692E-02 -.865E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02388 -0.19459 15.18771 -0.063633 0.012292 -0.033528 3.58135 4.75571 15.18771 -0.063633 0.012292 -0.033528 6.75673 9.18389 21.23204 -0.022140 0.025965 -0.015098 3.15149 4.23359 21.23204 -0.022140 0.025965 -0.015098 3.16224 8.15647 18.98909 0.001577 -0.043339 0.056339 4.11359 1.40314 12.84912 -0.009374 -0.166940 0.054594 6.76748 3.20617 18.98909 0.001577 -0.043339 0.056339 0.50836 6.35343 12.84912 -0.009374 -0.166940 0.054594 0.79511 2.38792 18.86500 0.002513 0.001802 0.020818 6.64518 7.15003 12.23857 0.048283 -0.126554 0.020691 4.40034 7.33822 18.86500 0.002513 0.001802 0.020818 3.03994 2.19973 12.23857 0.048283 -0.126554 0.020691 3.12492 8.65135 20.48392 -0.009182 0.037015 0.020906 4.33415 0.09667 12.22511 0.030180 0.114134 0.031693 6.73016 3.70106 20.48392 -0.009182 0.037015 0.020906 0.72892 5.04697 12.22511 0.030180 0.114134 0.031693 3.18545 9.34407 18.16904 -0.000595 0.069617 -0.007201 3.70867 1.10613 14.32746 0.055971 -0.007251 -0.125277 6.79068 4.39377 18.16904 -0.000595 0.069617 -0.007201 0.10344 6.05642 14.32746 0.055971 -0.007251 -0.125277 1.97794 7.29231 18.78091 0.027780 0.033582 0.007713 5.37761 2.22343 12.89475 -0.063964 -0.076368 -0.024053 5.58317 2.34201 18.78091 0.027780 0.033582 0.007713 1.77238 7.17373 12.89475 -0.063964 -0.076368 -0.024053 1.28317 0.62997 16.63190 -0.053976 -0.010371 -0.021894 5.70777 8.66835 14.07998 0.062280 -0.041675 -0.075808 4.88841 5.58027 16.63190 -0.053976 -0.010371 -0.021894 2.10253 3.71805 14.07998 0.062280 -0.041675 -0.075808 1.91408 4.94038 16.53137 -0.022738 0.034868 -0.015922 5.04902 4.65646 13.87164 0.012164 -0.028043 -0.043162 5.51932 -0.00991 16.53137 -0.022738 0.034868 -0.015922 1.44378 9.60675 13.87164 0.012164 -0.028043 -0.043162 0.72414 7.82091 16.00324 -0.023245 0.032054 -0.012982 6.94063 1.88270 14.83165 0.062193 0.056502 0.006075 4.32938 2.87062 16.00324 -0.023245 0.032054 -0.012982 3.33539 6.83299 14.83165 0.062193 0.056502 0.006075 1.11999 0.60740 20.75407 0.027486 0.006017 0.061753 1.04365 7.81968 21.91037 0.018931 0.034070 0.002328 4.72523 5.55770 20.75407 0.027486 0.006017 0.061753 4.64888 2.86939 21.91037 0.018931 0.034070 0.002328 1.55960 5.47968 20.56114 -0.022246 0.007243 0.083836 1.63412 3.01892 22.04298 -0.030553 -0.011487 -0.051994 5.16483 0.52939 20.56114 -0.022246 0.007243 0.083836 5.23935 7.96922 22.04298 -0.030553 -0.011487 -0.051994 2.86786 5.34417 23.06792 0.094538 -0.042647 -0.035754 3.22308 3.39867 19.40053 -0.016280 -0.009658 0.009686 6.47309 0.39387 23.06792 0.094538 -0.042647 -0.035754 6.82831 8.34897 19.40053 -0.016280 -0.009658 0.009686 1.10694 1.41563 17.17775 -0.016440 -0.025339 -0.031876 6.11847 8.02247 13.38860 -0.060866 0.063841 0.083746 4.71217 6.36593 17.17775 -0.016440 -0.025339 -0.031876 2.51324 3.07218 13.38860 -0.060866 0.063841 0.083746 2.00708 0.13564 17.06517 -0.027912 0.021494 0.042882 5.13688 9.19999 13.43622 0.010538 0.096563 0.002429 5.61231 5.08594 17.06517 -0.027912 0.021494 0.042882 1.53165 4.24969 13.43622 0.010538 0.096563 0.002429 1.22430 4.63319 15.90365 -0.019064 0.008013 -0.036902 5.89493 5.16480 13.99563 0.021529 0.008777 0.019898 4.82953 9.58348 15.90365 -0.019064 0.008013 -0.036902 2.28969 0.21451 13.99563 0.021529 0.008777 0.019898 1.65831 5.87356 16.68907 0.029579 0.016691 0.004784 5.21531 3.85183 13.30671 0.010019 0.042542 0.002988 5.26354 0.92326 16.68907 0.029579 0.016691 0.004784 1.61008 8.80212 13.30671 0.010019 0.042542 0.002988 1.66543 7.87238 15.72074 -0.017772 0.011899 0.015324 6.34414 2.00322 13.99197 -0.042408 -0.033743 0.007497 5.27066 2.92209 15.72074 -0.017772 0.011899 0.015324 2.73890 6.95351 13.99197 -0.042408 -0.033743 0.007497 0.37108 7.11232 15.31317 -0.004517 -0.001291 0.017919 0.57901 2.32297 14.59261 -0.010149 0.015794 0.021595 3.97631 2.16203 15.31317 -0.004517 -0.001291 0.017919 4.18424 7.27327 14.59261 -0.010149 0.015794 0.021595 0.98036 1.22714 19.96208 -0.021556 -0.022162 -0.015762 0.94797 6.93262 21.47413 -0.011961 -0.039847 0.009634 4.58560 6.17743 19.96208 -0.021556 -0.022162 -0.015762 4.55321 1.98233 21.47413 -0.011961 -0.039847 0.009634 1.91990 0.06141 20.52846 -0.006635 -0.022460 0.020134 1.87995 8.14063 21.45399 -0.032866 -0.006697 0.024335 5.52513 5.01171 20.52846 -0.006635 -0.022460 0.020134 5.48518 3.19034 21.45399 -0.032866 -0.006697 0.024335 0.74985 4.93382 20.38128 -0.013250 -0.015288 -0.002390 0.79333 3.28088 21.57370 0.010006 -0.034933 -0.046057 4.35508 -0.01648 20.38128 -0.013250 -0.015288 -0.002390 4.39856 8.23118 21.57370 0.010006 -0.034933 -0.046057 1.72540 6.04845 19.74251 0.052806 0.047050 -0.065270 1.66985 2.05482 21.82956 0.011065 -0.045241 -0.012071 5.33063 1.09815 19.74251 0.052806 0.047050 -0.065270 5.27509 7.00512 21.82956 0.011065 -0.045241 -0.012071 2.51649 6.24196 22.92189 -0.027024 0.133628 0.002277 2.42391 3.22033 18.85591 0.002409 0.001585 0.006967 6.12173 1.29167 22.92189 -0.027024 0.133628 0.002277 6.02915 8.17062 18.85591 0.002409 0.001585 0.006967 -1.40429 -0.04357 23.62530 0.052644 -0.137107 0.054666 0.41617 8.02843 18.91091 0.005856 0.015400 -0.040504 2.20095 4.90673 23.62530 0.052644 -0.137107 0.054666 4.02140 3.07813 18.91091 0.005856 0.015400 -0.040504 ----------------------------------------------------------------------------------- total drift: -0.002529 0.001941 -0.001504 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9723749159 eV energy without entropy= -504.9723749159 energy(sigma->0) = -504.97237492 d Force = 0.2317663E-02[ 0.578E-03, 0.406E-02] d Energy = 0.2444078E-02-0.126E-03 d Force =-0.3537269E+02[-0.353E+02,-0.354E+02] d Ewald =-0.3537256E+02-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1964611E-02 (-0.2109981E+00) number of electron 319.9999996 magnetization augmentation part 24.2863975 magnetization free energy = -0.499535755953E+03 energy without entropy= -0.499535755953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4795755E-02 (-0.5895662E-02) number of electron 319.9999996 magnetization augmentation part 24.2833502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 1.0328 free energy = -0.499540551709E+03 energy without entropy= -0.499540551709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4382401E-03 (-0.2041903E-03) number of electron 319.9999996 magnetization augmentation part 24.2864523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 1.0248 1.6830 free energy = -0.499540113468E+03 energy without entropy= -0.499540113468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5527068E-04 (-0.7952242E-04) number of electron 319.9999996 magnetization augmentation part 24.2864998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.3560 0.9946 0.9946 free energy = -0.499540058198E+03 energy without entropy= -0.499540058198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6297407E-05 (-0.1609382E-04) number of electron 319.9999996 magnetization augmentation part 24.2865727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.5018 1.0779 1.0779 0.8159 free energy = -0.499540051900E+03 energy without entropy= -0.499540051900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 469( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5069509E-05 (-0.2466228E-05) number of electron 319.9999996 magnetization augmentation part 24.2865727 magnetization free energy = -0.499540056970E+03 energy without entropy= -0.499540056970E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6660 2 -41.6660 3 -44.7750 4 -44.7750 5-100.1392 6 -96.4569 7-100.1392 8 -96.4569 9 -79.8993 10 -75.9687 11 -79.8993 12 -75.9687 13 -80.2461 14 -75.9455 15 -80.2461 16 -75.9455 17 -79.4641 18 -76.4276 19 -79.4641 20 -76.4276 21 -79.8483 22 -76.3163 23 -79.8483 24 -76.3163 25 -78.4698 26 -76.9444 27 -78.4698 28 -76.9444 29 -78.5640 30 -76.8434 31 -78.5640 32 -76.8434 33 -77.5497 34 -77.3831 35 -77.5497 36 -77.3831 37 -80.8206 38 -80.7584 39 -80.8206 40 -80.7584 41 -80.7435 42 -80.7947 43 -80.7435 44 -80.7947 45 -81.4071 46 -80.0003 47 -81.4071 48 -80.0003 49 -42.4677 50 -39.7159 51 -42.4677 52 -39.7159 53 -42.2107 54 -39.9454 55 -42.2107 56 -39.9454 57 -42.1187 58 -40.1890 59 -42.1187 60 -40.1890 61 -42.2680 62 -40.0871 63 -42.2680 64 -40.0871 65 -41.5098 66 -39.8991 67 -41.5098 68 -39.8991 69 -40.0069 70 -41.0883 71 -40.0069 72 -41.0883 73 -43.6539 74 -44.2603 75 -43.6539 76 -44.2603 77 -44.2613 78 -44.0563 79 -44.2613 80 -44.0563 81 -44.2044 82 -44.1886 83 -44.2044 84 -44.1886 85 -43.5918 86 -44.3132 87 -43.5918 88 -44.3132 89 -45.1333 90 -43.4439 91 -45.1333 92 -43.4439 93 -45.2160 94 -43.2783 95 -45.2160 96 -43.2783 E-fermi : -2.0990 XC(G=0): -4.2126 alpha+bet : -3.1374 Fermi energy: -2.0990230342 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5990 2.00000 2 -28.5804 2.00000 3 -26.1482 2.00000 4 -26.1219 2.00000 5 -25.7567 2.00000 6 -25.6747 2.00000 7 -25.5905 2.00000 8 -25.5253 2.00000 9 -25.5129 2.00000 10 -25.3037 2.00000 11 -25.1689 2.00000 12 -25.1390 2.00000 13 -24.9210 2.00000 14 -24.8965 2.00000 15 -24.6985 2.00000 16 -24.6940 2.00000 17 -24.4622 2.00000 18 -24.4374 2.00000 19 -24.4209 2.00000 20 -24.3972 2.00000 21 -24.1947 2.00000 22 -24.1059 2.00000 23 -23.3214 2.00000 24 -23.2997 2.00000 25 -23.1993 2.00000 26 -23.1964 2.00000 27 -22.2390 2.00000 28 -22.2331 2.00000 29 -21.9601 2.00000 30 -21.9596 2.00000 31 -21.6747 2.00000 32 -21.5523 2.00000 33 -21.4941 2.00000 34 -21.4307 2.00000 35 -20.8719 2.00000 36 -20.6954 2.00000 37 -20.6664 2.00000 38 -20.5852 2.00000 39 -20.4864 2.00000 40 -20.4453 2.00000 41 -14.9036 2.00000 42 -14.5411 2.00000 43 -13.9895 2.00000 44 -13.8655 2.00000 45 -13.8012 2.00000 46 -13.7711 2.00000 47 -13.5526 2.00000 48 -13.2801 2.00000 49 -12.9873 2.00000 50 -12.9226 2.00000 51 -12.8767 2.00000 52 -12.8648 2.00000 53 -12.6797 2.00000 54 -12.6705 2.00000 55 -12.0484 2.00000 56 -11.9032 2.00000 57 -11.8788 2.00000 58 -11.6994 2.00000 59 -11.6610 2.00000 60 -11.2874 2.00000 61 -11.1973 2.00000 62 -11.1719 2.00000 63 -11.1689 2.00000 64 -11.0120 2.00000 65 -10.9380 2.00000 66 -10.9163 2.00000 67 -10.7805 2.00000 68 -10.6751 2.00000 69 -10.5700 2.00000 70 -10.5474 2.00000 71 -10.4141 2.00000 72 -10.3974 2.00000 73 -10.3389 2.00000 74 -10.2239 2.00000 75 -10.1984 2.00000 76 -10.1121 2.00000 77 -10.0264 2.00000 78 -9.8638 2.00000 79 -9.8510 2.00000 80 -9.8485 2.00000 81 -9.7495 2.00000 82 -9.7311 2.00000 83 -9.4767 2.00000 84 -9.3612 2.00000 85 -9.0836 2.00000 86 -8.9169 2.00000 87 -8.8813 2.00000 88 -8.6763 2.00000 89 -8.5897 2.00000 90 -8.5336 2.00000 91 -8.4961 2.00000 92 -8.4560 2.00000 93 -8.3954 2.00000 94 -8.3796 2.00000 95 -8.3031 2.00000 96 -8.2767 2.00000 97 -8.2436 2.00000 98 -8.1623 2.00000 99 -8.0584 2.00000 100 -8.0395 2.00000 101 -8.0387 2.00000 102 -7.9996 2.00000 103 -7.9628 2.00000 104 -7.9210 2.00000 105 -7.8927 2.00000 106 -7.8887 2.00000 107 -7.8149 2.00000 108 -7.7978 2.00000 109 -7.7475 2.00000 110 -7.6727 2.00000 111 -7.6499 2.00000 112 -7.6289 2.00000 113 -7.5636 2.00000 114 -7.5045 2.00000 115 -7.3774 2.00000 116 -7.2615 2.00000 117 -7.1055 2.00000 118 -6.9612 2.00000 119 -6.9361 2.00000 120 -6.8127 2.00000 121 -6.8092 2.00000 122 -6.7604 2.00000 123 -6.6907 2.00000 124 -6.6732 2.00000 125 -6.4586 2.00000 126 -6.4522 2.00000 127 -6.3309 2.00000 128 -6.2966 2.00000 129 -6.2511 2.00000 130 -6.2482 2.00000 131 -6.0966 2.00000 132 -6.0448 2.00000 133 -5.5159 2.00000 134 -5.4419 2.00000 135 -5.3327 2.00000 136 -5.2426 2.00000 137 -5.2204 2.00000 138 -5.1146 2.00000 139 -5.0203 2.00000 140 -4.7755 2.00000 141 -4.7098 2.00000 142 -4.6813 2.00000 143 -4.5244 2.00000 144 -4.5021 2.00000 145 -4.4015 2.00000 146 -4.3853 2.00000 147 -4.2084 2.00000 148 -4.2066 2.00000 149 -4.1759 2.00000 150 -4.1242 2.00000 151 -4.0407 2.00000 152 -4.0402 2.00000 153 -3.7228 2.00000 154 -3.6411 2.00000 155 -2.7513 2.00000 156 -2.7122 2.00000 157 -2.6405 2.00000 158 -2.5310 2.00000 159 -2.3925 2.00000 160 -2.3773 2.00000 161 -1.3480 0.00000 162 0.0181 0.00000 163 0.2126 0.00000 164 0.5709 0.00000 165 1.1748 0.00000 166 1.4524 0.00000 167 1.8885 0.00000 168 1.8889 0.00000 169 1.9809 0.00000 170 2.0772 0.00000 171 2.1081 0.00000 172 2.3810 0.00000 173 2.4678 0.00000 174 2.5165 0.00000 175 2.6413 0.00000 176 2.7865 0.00000 177 2.8911 0.00000 178 2.8995 0.00000 179 2.9785 0.00000 180 3.0633 0.00000 181 3.1421 0.00000 182 3.2101 0.00000 183 3.2759 0.00000 184 3.3475 0.00000 185 3.4239 0.00000 186 3.5908 0.00000 187 3.6186 0.00000 188 3.8181 0.00000 189 3.8718 0.00000 190 3.8893 0.00000 191 3.9811 0.00000 192 4.0422 0.00000 193 4.0823 0.00000 194 4.1720 0.00000 195 4.2498 0.00000 196 4.2627 0.00000 197 4.3331 0.00000 198 4.4285 0.00000 199 4.5004 0.00000 200 4.5735 0.00000 201 4.8584 0.00000 202 4.9497 0.00000 203 5.0778 0.00000 204 5.1184 0.00000 205 5.1423 0.00000 206 5.1920 0.00000 207 5.2701 0.00000 208 5.3108 0.00000 209 5.3697 0.00000 210 5.3835 0.00000 211 5.4071 0.00000 212 5.4869 0.00000 213 5.4923 0.00000 214 5.5243 0.00000 215 5.6365 0.00000 216 5.6574 0.00000 217 5.6610 0.00000 218 5.7758 0.00000 219 5.7830 0.00000 220 5.7963 0.00000 221 5.8245 0.00000 222 5.9110 0.00000 223 5.9990 0.00000 224 6.0618 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5923 2.00000 2 -28.5830 2.00000 3 -26.1401 2.00000 4 -26.1269 2.00000 5 -25.7448 2.00000 6 -25.7071 2.00000 7 -25.5673 2.00000 8 -25.5300 2.00000 9 -25.4755 2.00000 10 -25.3653 2.00000 11 -25.1705 2.00000 12 -25.1550 2.00000 13 -24.9142 2.00000 14 -24.9020 2.00000 15 -24.7511 2.00000 16 -24.7398 2.00000 17 -24.5011 2.00000 18 -24.4851 2.00000 19 -24.3023 2.00000 20 -24.2849 2.00000 21 -24.1758 2.00000 22 -24.1145 2.00000 23 -23.3165 2.00000 24 -23.3055 2.00000 25 -23.1991 2.00000 26 -23.1976 2.00000 27 -22.2342 2.00000 28 -22.2315 2.00000 29 -21.9888 2.00000 30 -21.9860 2.00000 31 -21.6344 2.00000 32 -21.5459 2.00000 33 -21.4931 2.00000 34 -21.4325 2.00000 35 -20.8167 2.00000 36 -20.7272 2.00000 37 -20.6512 2.00000 38 -20.6101 2.00000 39 -20.4813 2.00000 40 -20.4624 2.00000 41 -14.8713 2.00000 42 -14.7051 2.00000 43 -13.9813 2.00000 44 -13.9088 2.00000 45 -13.8008 2.00000 46 -13.7833 2.00000 47 -13.4218 2.00000 48 -13.3205 2.00000 49 -13.1580 2.00000 50 -13.1527 2.00000 51 -12.8791 2.00000 52 -12.8540 2.00000 53 -12.6097 2.00000 54 -12.5522 2.00000 55 -11.9896 2.00000 56 -11.9762 2.00000 57 -11.6619 2.00000 58 -11.5693 2.00000 59 -11.5563 2.00000 60 -11.3386 2.00000 61 -11.2004 2.00000 62 -11.1741 2.00000 63 -11.1316 2.00000 64 -11.0536 2.00000 65 -10.9206 2.00000 66 -10.9201 2.00000 67 -10.8099 2.00000 68 -10.6813 2.00000 69 -10.5152 2.00000 70 -10.5097 2.00000 71 -10.3537 2.00000 72 -10.3181 2.00000 73 -10.2327 2.00000 74 -10.1951 2.00000 75 -10.1921 2.00000 76 -10.1648 2.00000 77 -10.1002 2.00000 78 -10.0357 2.00000 79 -9.8182 2.00000 80 -9.7974 2.00000 81 -9.7390 2.00000 82 -9.6896 2.00000 83 -9.4371 2.00000 84 -9.3990 2.00000 85 -9.0839 2.00000 86 -8.9889 2.00000 87 -8.8483 2.00000 88 -8.7295 2.00000 89 -8.6259 2.00000 90 -8.5569 2.00000 91 -8.4371 2.00000 92 -8.3919 2.00000 93 -8.3885 2.00000 94 -8.3514 2.00000 95 -8.2758 2.00000 96 -8.2666 2.00000 97 -8.2085 2.00000 98 -8.1530 2.00000 99 -8.1071 2.00000 100 -8.0950 2.00000 101 -8.0806 2.00000 102 -8.0371 2.00000 103 -8.0234 2.00000 104 -7.9945 2.00000 105 -7.9193 2.00000 106 -7.8419 2.00000 107 -7.8118 2.00000 108 -7.7419 2.00000 109 -7.6951 2.00000 110 -7.6904 2.00000 111 -7.6651 2.00000 112 -7.6402 2.00000 113 -7.5586 2.00000 114 -7.5559 2.00000 115 -7.4651 2.00000 116 -7.4211 2.00000 117 -7.0241 2.00000 118 -6.9973 2.00000 119 -6.8796 2.00000 120 -6.8198 2.00000 121 -6.8022 2.00000 122 -6.7645 2.00000 123 -6.6267 2.00000 124 -6.5970 2.00000 125 -6.4654 2.00000 126 -6.4551 2.00000 127 -6.3889 2.00000 128 -6.3228 2.00000 129 -6.2664 2.00000 130 -6.2455 2.00000 131 -6.1527 2.00000 132 -6.1310 2.00000 133 -5.5322 2.00000 134 -5.4871 2.00000 135 -5.3164 2.00000 136 -5.2542 2.00000 137 -5.1494 2.00000 138 -5.1041 2.00000 139 -4.9581 2.00000 140 -4.8501 2.00000 141 -4.7034 2.00000 142 -4.6916 2.00000 143 -4.5383 2.00000 144 -4.5346 2.00000 145 -4.4181 2.00000 146 -4.4120 2.00000 147 -4.2431 2.00000 148 -4.2327 2.00000 149 -4.1412 2.00000 150 -4.0784 2.00000 151 -4.0467 2.00000 152 -4.0254 2.00000 153 -3.6987 2.00000 154 -3.6551 2.00000 155 -2.7345 2.00000 156 -2.7167 2.00000 157 -2.6126 2.00000 158 -2.5570 2.00000 159 -2.3939 2.00000 160 -2.3847 2.00000 161 -0.9501 0.00000 162 -0.1233 0.00000 163 0.5399 0.00000 164 0.6158 0.00000 165 0.9373 0.00000 166 1.3824 0.00000 167 1.6328 0.00000 168 1.7314 0.00000 169 1.9347 0.00000 170 2.1597 0.00000 171 2.2230 0.00000 172 2.3848 0.00000 173 2.5424 0.00000 174 2.6107 0.00000 175 2.6241 0.00000 176 2.7113 0.00000 177 2.8684 0.00000 178 2.9731 0.00000 179 3.0736 0.00000 180 3.1062 0.00000 181 3.1371 0.00000 182 3.1738 0.00000 183 3.3441 0.00000 184 3.4179 0.00000 185 3.4245 0.00000 186 3.5739 0.00000 187 3.5791 0.00000 188 3.6583 0.00000 189 3.7706 0.00000 190 3.9212 0.00000 191 4.0782 0.00000 192 4.1602 0.00000 193 4.2468 0.00000 194 4.2935 0.00000 195 4.3312 0.00000 196 4.4270 0.00000 197 4.4905 0.00000 198 4.5050 0.00000 199 4.6097 0.00000 200 4.6602 0.00000 201 4.7261 0.00000 202 4.8519 0.00000 203 4.8898 0.00000 204 4.9877 0.00000 205 4.9938 0.00000 206 5.1474 0.00000 207 5.1768 0.00000 208 5.2260 0.00000 209 5.2586 0.00000 210 5.3044 0.00000 211 5.3481 0.00000 212 5.3987 0.00000 213 5.4615 0.00000 214 5.5910 0.00000 215 5.6329 0.00000 216 5.6531 0.00000 217 5.7316 0.00000 218 5.7809 0.00000 219 5.7888 0.00000 220 5.8610 0.00000 221 5.9081 0.00000 222 5.9267 0.00000 223 5.9801 0.00000 224 6.0268 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5898 2.00000 2 -28.5898 2.00000 3 -26.1341 2.00000 4 -26.1341 2.00000 5 -25.7166 2.00000 6 -25.7166 2.00000 7 -25.6099 2.00000 8 -25.6099 2.00000 9 -25.3199 2.00000 10 -25.3199 2.00000 11 -25.1954 2.00000 12 -25.1954 2.00000 13 -24.9089 2.00000 14 -24.9089 2.00000 15 -24.6952 2.00000 16 -24.6952 2.00000 17 -24.4484 2.00000 18 -24.4484 2.00000 19 -24.4087 2.00000 20 -24.4087 2.00000 21 -24.1477 2.00000 22 -24.1477 2.00000 23 -23.3103 2.00000 24 -23.3103 2.00000 25 -23.1986 2.00000 26 -23.1986 2.00000 27 -22.2358 2.00000 28 -22.2358 2.00000 29 -21.9601 2.00000 30 -21.9601 2.00000 31 -21.5928 2.00000 32 -21.5928 2.00000 33 -21.4959 2.00000 34 -21.4959 2.00000 35 -20.7741 2.00000 36 -20.7741 2.00000 37 -20.6195 2.00000 38 -20.6195 2.00000 39 -20.4686 2.00000 40 -20.4686 2.00000 41 -14.7684 2.00000 42 -14.7684 2.00000 43 -13.8541 2.00000 44 -13.8541 2.00000 45 -13.6974 2.00000 46 -13.6974 2.00000 47 -13.5460 2.00000 48 -13.5460 2.00000 49 -12.9615 2.00000 50 -12.9615 2.00000 51 -12.8466 2.00000 52 -12.8466 2.00000 53 -12.7255 2.00000 54 -12.7255 2.00000 55 -11.9409 2.00000 56 -11.9409 2.00000 57 -11.7401 2.00000 58 -11.7401 2.00000 59 -11.5233 2.00000 60 -11.5233 2.00000 61 -11.1879 2.00000 62 -11.1879 2.00000 63 -11.0914 2.00000 64 -11.0914 2.00000 65 -10.9031 2.00000 66 -10.9031 2.00000 67 -10.7962 2.00000 68 -10.7962 2.00000 69 -10.5263 2.00000 70 -10.5263 2.00000 71 -10.4063 2.00000 72 -10.4063 2.00000 73 -10.2416 2.00000 74 -10.2416 2.00000 75 -10.1851 2.00000 76 -10.1851 2.00000 77 -9.8805 2.00000 78 -9.8805 2.00000 79 -9.8509 2.00000 80 -9.8509 2.00000 81 -9.8192 2.00000 82 -9.8192 2.00000 83 -9.3532 2.00000 84 -9.3532 2.00000 85 -9.0927 2.00000 86 -9.0927 2.00000 87 -8.7192 2.00000 88 -8.7192 2.00000 89 -8.5622 2.00000 90 -8.5622 2.00000 91 -8.4683 2.00000 92 -8.4683 2.00000 93 -8.3477 2.00000 94 -8.3477 2.00000 95 -8.2968 2.00000 96 -8.2968 2.00000 97 -8.1680 2.00000 98 -8.1680 2.00000 99 -8.0590 2.00000 100 -8.0590 2.00000 101 -8.0394 2.00000 102 -8.0394 2.00000 103 -7.9063 2.00000 104 -7.9063 2.00000 105 -7.8838 2.00000 106 -7.8838 2.00000 107 -7.8101 2.00000 108 -7.8101 2.00000 109 -7.7619 2.00000 110 -7.7619 2.00000 111 -7.6316 2.00000 112 -7.6316 2.00000 113 -7.5463 2.00000 114 -7.5463 2.00000 115 -7.3999 2.00000 116 -7.3999 2.00000 117 -7.0525 2.00000 118 -7.0525 2.00000 119 -6.8984 2.00000 120 -6.8984 2.00000 121 -6.7863 2.00000 122 -6.7863 2.00000 123 -6.5869 2.00000 124 -6.5869 2.00000 125 -6.4211 2.00000 126 -6.4211 2.00000 127 -6.3317 2.00000 128 -6.3317 2.00000 129 -6.2681 2.00000 130 -6.2681 2.00000 131 -6.0787 2.00000 132 -6.0787 2.00000 133 -5.4655 2.00000 134 -5.4655 2.00000 135 -5.2896 2.00000 136 -5.2896 2.00000 137 -5.1691 2.00000 138 -5.1691 2.00000 139 -4.9046 2.00000 140 -4.9046 2.00000 141 -4.6562 2.00000 142 -4.6562 2.00000 143 -4.5387 2.00000 144 -4.5387 2.00000 145 -4.3910 2.00000 146 -4.3910 2.00000 147 -4.2366 2.00000 148 -4.2366 2.00000 149 -4.1139 2.00000 150 -4.1139 2.00000 151 -4.0625 2.00000 152 -4.0625 2.00000 153 -3.6832 2.00000 154 -3.6832 2.00000 155 -2.7268 2.00000 156 -2.7268 2.00000 157 -2.5859 2.00000 158 -2.5859 2.00000 159 -2.3910 2.00000 160 -2.3910 2.00000 161 -0.8751 0.00000 162 -0.8751 0.00000 163 0.6039 0.00000 164 0.6039 0.00000 165 1.4668 0.00000 166 1.4668 0.00000 167 1.6771 0.00000 168 1.6771 0.00000 169 2.0426 0.00000 170 2.0426 0.00000 171 2.2852 0.00000 172 2.2852 0.00000 173 2.6106 0.00000 174 2.6106 0.00000 175 2.6974 0.00000 176 2.6974 0.00000 177 2.8770 0.00000 178 2.8770 0.00000 179 3.0274 0.00000 180 3.0274 0.00000 181 3.1139 0.00000 182 3.1139 0.00000 183 3.3436 0.00000 184 3.3436 0.00000 185 3.4588 0.00000 186 3.4588 0.00000 187 3.6077 0.00000 188 3.6077 0.00000 189 3.8295 0.00000 190 3.8295 0.00000 191 3.9970 0.00000 192 3.9970 0.00000 193 4.3296 0.00000 194 4.3296 0.00000 195 4.3899 0.00000 196 4.3899 0.00000 197 4.4810 0.00000 198 4.4810 0.00000 199 4.6244 0.00000 200 4.6244 0.00000 201 4.8059 0.00000 202 4.8059 0.00000 203 4.9010 0.00000 204 4.9010 0.00000 205 4.9832 0.00000 206 4.9832 0.00000 207 5.2232 0.00000 208 5.2232 0.00000 209 5.3941 0.00000 210 5.3941 0.00000 211 5.4288 0.00000 212 5.4288 0.00000 213 5.4854 0.00000 214 5.4854 0.00000 215 5.6602 0.00000 216 5.6602 0.00000 217 5.7613 0.00000 218 5.7613 0.00000 219 5.9353 0.00000 220 5.9353 0.00000 221 6.0138 0.00000 222 6.0138 0.00000 223 6.0660 0.00000 224 6.0660 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5883 2.00000 2 -28.5871 2.00000 3 -26.1333 2.00000 4 -26.1312 2.00000 5 -25.7139 2.00000 6 -25.7049 2.00000 7 -25.6322 2.00000 8 -25.6200 2.00000 9 -25.3142 2.00000 10 -25.2985 2.00000 11 -25.2369 2.00000 12 -25.1899 2.00000 13 -24.9111 2.00000 14 -24.9051 2.00000 15 -24.7664 2.00000 16 -24.7452 2.00000 17 -24.5007 2.00000 18 -24.4785 2.00000 19 -24.2955 2.00000 20 -24.2909 2.00000 21 -24.1426 2.00000 22 -24.1424 2.00000 23 -23.3141 2.00000 24 -23.3070 2.00000 25 -23.2023 2.00000 26 -23.1957 2.00000 27 -22.2355 2.00000 28 -22.2309 2.00000 29 -21.9965 2.00000 30 -21.9816 2.00000 31 -21.6436 2.00000 32 -21.5278 2.00000 33 -21.4621 2.00000 34 -21.4579 2.00000 35 -20.8464 2.00000 36 -20.7349 2.00000 37 -20.6291 2.00000 38 -20.6038 2.00000 39 -20.4904 2.00000 40 -20.4545 2.00000 41 -14.8116 2.00000 42 -14.8000 2.00000 43 -13.8895 2.00000 44 -13.8689 2.00000 45 -13.7714 2.00000 46 -13.7653 2.00000 47 -13.4951 2.00000 48 -13.4448 2.00000 49 -13.1635 2.00000 50 -13.1258 2.00000 51 -12.8883 2.00000 52 -12.8669 2.00000 53 -12.6142 2.00000 54 -12.5576 2.00000 55 -11.9131 2.00000 56 -11.8183 2.00000 57 -11.7388 2.00000 58 -11.7116 2.00000 59 -11.5092 2.00000 60 -11.3371 2.00000 61 -11.2333 2.00000 62 -11.1451 2.00000 63 -11.1080 2.00000 64 -11.0895 2.00000 65 -10.9149 2.00000 66 -10.8950 2.00000 67 -10.8368 2.00000 68 -10.7131 2.00000 69 -10.5625 2.00000 70 -10.4016 2.00000 71 -10.3738 2.00000 72 -10.2481 2.00000 73 -10.2260 2.00000 74 -10.2244 2.00000 75 -10.1939 2.00000 76 -10.1878 2.00000 77 -10.0459 2.00000 78 -10.0278 2.00000 79 -9.8194 2.00000 80 -9.8021 2.00000 81 -9.7795 2.00000 82 -9.7418 2.00000 83 -9.4283 2.00000 84 -9.2927 2.00000 85 -9.1582 2.00000 86 -9.0751 2.00000 87 -8.7776 2.00000 88 -8.7676 2.00000 89 -8.6641 2.00000 90 -8.5836 2.00000 91 -8.4103 2.00000 92 -8.3972 2.00000 93 -8.3583 2.00000 94 -8.3508 2.00000 95 -8.2870 2.00000 96 -8.2750 2.00000 97 -8.1990 2.00000 98 -8.1837 2.00000 99 -8.1396 2.00000 100 -8.1254 2.00000 101 -8.0698 2.00000 102 -8.0160 2.00000 103 -7.9960 2.00000 104 -7.9065 2.00000 105 -7.8871 2.00000 106 -7.8416 2.00000 107 -7.8193 2.00000 108 -7.7590 2.00000 109 -7.6957 2.00000 110 -7.6763 2.00000 111 -7.6647 2.00000 112 -7.6644 2.00000 113 -7.5749 2.00000 114 -7.5350 2.00000 115 -7.4433 2.00000 116 -7.2861 2.00000 117 -7.0920 2.00000 118 -6.9977 2.00000 119 -6.9844 2.00000 120 -6.8317 2.00000 121 -6.8122 2.00000 122 -6.7677 2.00000 123 -6.6409 2.00000 124 -6.5061 2.00000 125 -6.4749 2.00000 126 -6.4325 2.00000 127 -6.4156 2.00000 128 -6.3672 2.00000 129 -6.2611 2.00000 130 -6.2474 2.00000 131 -6.1426 2.00000 132 -6.1302 2.00000 133 -5.5583 2.00000 134 -5.4653 2.00000 135 -5.3190 2.00000 136 -5.2330 2.00000 137 -5.1349 2.00000 138 -5.1296 2.00000 139 -4.9650 2.00000 140 -4.8585 2.00000 141 -4.6843 2.00000 142 -4.6788 2.00000 143 -4.5692 2.00000 144 -4.5527 2.00000 145 -4.4755 2.00000 146 -4.3558 2.00000 147 -4.2006 2.00000 148 -4.1957 2.00000 149 -4.1402 2.00000 150 -4.1236 2.00000 151 -4.1005 2.00000 152 -3.9879 2.00000 153 -3.6990 2.00000 154 -3.6503 2.00000 155 -2.7284 2.00000 156 -2.7227 2.00000 157 -2.6332 2.00000 158 -2.5338 2.00000 159 -2.4037 2.00000 160 -2.3710 2.00000 161 -0.5832 0.00000 162 -0.5382 0.00000 163 0.3897 0.00000 164 0.5398 0.00000 165 1.1125 0.00000 166 1.1705 0.00000 167 1.7608 0.00000 168 1.9163 0.00000 169 2.0655 0.00000 170 2.1346 0.00000 171 2.2228 0.00000 172 2.3771 0.00000 173 2.5153 0.00000 174 2.5773 0.00000 175 2.7598 0.00000 176 2.8051 0.00000 177 2.9280 0.00000 178 2.9701 0.00000 179 3.0796 0.00000 180 3.1465 0.00000 181 3.1835 0.00000 182 3.2110 0.00000 183 3.3748 0.00000 184 3.3769 0.00000 185 3.4804 0.00000 186 3.5816 0.00000 187 3.6050 0.00000 188 3.6826 0.00000 189 3.7223 0.00000 190 3.7811 0.00000 191 3.9675 0.00000 192 4.0323 0.00000 193 4.1645 0.00000 194 4.2096 0.00000 195 4.2922 0.00000 196 4.4028 0.00000 197 4.5251 0.00000 198 4.5514 0.00000 199 4.6850 0.00000 200 4.6871 0.00000 201 4.8038 0.00000 202 4.8236 0.00000 203 4.8398 0.00000 204 4.8804 0.00000 205 4.9641 0.00000 206 5.0569 0.00000 207 5.0917 0.00000 208 5.1420 0.00000 209 5.2480 0.00000 210 5.3510 0.00000 211 5.4121 0.00000 212 5.4571 0.00000 213 5.5220 0.00000 214 5.5337 0.00000 215 5.5650 0.00000 216 5.5775 0.00000 217 5.6666 0.00000 218 5.7231 0.00000 219 5.7616 0.00000 220 5.8056 0.00000 221 5.8189 0.00000 222 5.8949 0.00000 223 5.9224 0.00000 224 5.9747 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.976 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.003 10.344 -0.001 -0.001 14.566 -0.001 -0.001 0.005 0.020 -0.001 10.345 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.001 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.001 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.042 0.003 -0.033 0.030 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.023 0.014 -0.042 0.002 -0.001 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.003 -0.001 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.004 -0.011 -0.033 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.002 -0.000 0.014 -0.006 0.030 -0.002 0.000 -0.014 0.112 -0.000 0.002 -0.012 -0.007 -0.004 0.005 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.002 -0.005 -0.007 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.023 0.001 -0.004 0.014 -0.014 0.000 -0.002 0.002 0.011 0.004 -0.003 0.044 -0.013 0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288222 Edisp (eV): -5.43916 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81744.95163 82251.63903-88827.17024 -362.05220 240.58357 465.14216 Hartree 86484.80955 86874.23276-80971.21792 -229.24019 99.06467 284.40395 E(xc) -1471.31211 -1470.64793 -1473.77275 -0.60625 0.72157 1.38094 Local ************************165435.05792 577.04954 -297.72401 -717.83295 n-local -842.36673 -834.74789 -859.54388 -1.87573 -2.63782 0.97790 augment 207.39034 208.39141 219.87398 0.85371 -2.79369 -1.85090 Kinetic 6076.18798 6078.38642 6268.13315 14.41984 -36.90737 -31.63673 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83595 -6.81584 -5.95384 0.14903 -0.13445 0.03750 ------------------------------------------------------------------------------------- Total 4.75874 2.80662 -1.85492 -1.30225 0.17247 0.62187 in kB 4.10775 2.42268 -1.60117 -1.12411 0.14888 0.53680 external pressure = 1.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.608E+01 -.138E+01 0.150E+03 -.507E+01 0.152E+01 -.151E+03 -.107E+01 -.130E+00 0.111E+01 -.974E-04 -.102E-03 0.271E-02 0.608E+01 -.138E+01 0.150E+03 -.507E+01 0.152E+01 -.151E+03 -.107E+01 -.130E+00 0.111E+01 -.974E-04 -.102E-03 0.271E-02 -.588E+01 0.165E+01 -.290E+03 0.569E+01 -.217E+01 0.289E+03 0.191E+00 0.543E+00 0.115E+01 -.180E-03 -.146E-03 -.175E-02 -.588E+01 0.165E+01 -.290E+03 0.569E+01 -.217E+01 0.289E+03 0.191E+00 0.543E+00 0.115E+01 -.180E-03 -.146E-03 -.175E-02 -.276E+01 -.198E+01 -.298E+03 0.229E+01 0.381E+01 0.292E+03 0.485E+00 -.175E+01 0.592E+01 0.439E-03 -.166E-02 0.109E-02 -.434E+01 0.698E+01 0.996E+03 0.286E+01 -.825E+01 -.100E+04 0.144E+01 0.132E+01 0.421E+01 -.987E-03 0.155E-02 0.275E-02 -.276E+01 -.198E+01 -.298E+03 0.229E+01 0.381E+01 0.292E+03 0.485E+00 -.175E+01 0.592E+01 0.439E-03 -.166E-02 0.109E-02 -.434E+01 0.698E+01 0.996E+03 0.286E+01 -.825E+01 -.100E+04 0.144E+01 0.132E+01 0.421E+01 -.987E-03 0.155E-02 0.275E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.215E+03 -.361E+02 0.224E+02 0.765E+01 0.187E-03 -.426E-03 0.231E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.271E+02 0.773E-02 -.112E-01 0.343E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.215E+03 -.361E+02 0.224E+02 0.765E+01 0.187E-03 -.426E-03 0.231E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.271E+02 0.773E-02 -.112E-01 0.343E-02 0.743E+01 -.826E+02 -.880E+03 -.794E+01 0.926E+02 0.911E+03 0.505E+00 -.993E+01 -.303E+02 -.103E-02 0.577E-03 -.124E-02 -.261E+02 0.238E+03 0.122E+04 0.313E+02 -.280E+03 -.125E+04 -.514E+01 0.424E+02 0.265E+02 0.621E-02 0.331E-02 0.127E-01 0.743E+01 -.826E+02 -.880E+03 -.794E+01 0.926E+02 0.911E+03 0.505E+00 -.993E+01 -.303E+02 -.103E-02 0.577E-03 -.124E-02 -.261E+02 0.238E+03 0.122E+04 0.313E+02 -.280E+03 -.125E+04 -.514E+01 0.424E+02 0.265E+02 0.621E-02 0.331E-02 0.127E-01 -.193E+02 -.211E+03 0.866E+01 0.232E+02 0.253E+03 -.379E+02 -.390E+01 -.419E+02 0.293E+02 0.158E-02 0.474E-02 0.119E-02 0.810E+02 0.798E+02 0.449E+03 -.905E+02 -.910E+02 -.417E+03 0.953E+01 0.111E+02 -.315E+02 0.449E-02 0.246E-02 0.936E-03 -.193E+02 -.211E+03 0.866E+01 0.232E+02 0.253E+03 -.379E+02 -.390E+01 -.419E+02 0.293E+02 0.158E-02 0.474E-02 0.119E-02 0.810E+02 0.798E+02 0.449E+03 -.905E+02 -.910E+02 -.417E+03 0.953E+01 0.111E+02 -.315E+02 0.449E-02 0.246E-02 0.936E-03 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.177E+03 0.347E+02 0.252E+02 0.128E+02 0.707E-03 0.117E-02 -.427E-03 -.229E+03 -.116E+03 0.104E+04 0.262E+03 0.137E+03 -.105E+04 -.335E+02 -.220E+02 0.784E+01 -.389E-02 -.716E-02 0.541E-02 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.177E+03 0.347E+02 0.252E+02 0.128E+02 0.707E-03 0.117E-02 -.427E-03 -.229E+03 -.116E+03 0.104E+04 0.262E+03 0.137E+03 -.105E+04 -.335E+02 -.220E+02 0.784E+01 -.389E-02 -.716E-02 0.541E-02 -.231E+01 -.184E+02 0.186E+03 -.133E+02 0.930E+01 -.219E+03 0.156E+02 0.907E+01 0.337E+02 -.106E-02 -.958E-03 0.746E-02 0.243E+02 0.119E+02 0.643E+03 -.232E+02 -.135E+02 -.611E+03 -.114E+01 0.162E+01 -.315E+02 0.581E-02 -.170E-02 -.135E-02 -.231E+01 -.184E+02 0.186E+03 -.133E+02 0.930E+01 -.219E+03 0.156E+02 0.907E+01 0.337E+02 -.106E-02 -.958E-03 0.746E-02 0.243E+02 0.119E+02 0.643E+03 -.232E+02 -.135E+02 -.611E+03 -.114E+01 0.162E+01 -.315E+02 0.581E-02 -.170E-02 -.135E-02 -.285E+02 0.581E+02 0.118E+03 0.575E+02 -.811E+02 -.981E+02 -.291E+02 0.230E+02 -.200E+02 0.235E-03 -.174E-02 0.501E-02 0.506E+02 -.502E+02 0.785E+03 -.772E+02 0.603E+02 -.778E+03 0.267E+02 -.100E+02 -.637E+01 0.199E-02 -.767E-03 0.376E-02 -.285E+02 0.581E+02 0.118E+03 0.575E+02 -.811E+02 -.981E+02 -.291E+02 0.230E+02 -.200E+02 0.235E-03 -.174E-02 0.501E-02 0.506E+02 -.502E+02 0.785E+03 -.772E+02 0.603E+02 -.778E+03 0.267E+02 -.100E+02 -.637E+01 0.199E-02 -.767E-03 0.376E-02 0.523E+02 -.293E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.114E+02 -.282E+02 -.756E-03 0.349E-02 0.923E-02 -.476E+02 -.167E+02 0.497E+03 0.338E+02 0.426E+01 -.469E+03 0.138E+02 0.124E+02 -.280E+02 0.632E-02 0.289E-02 0.920E-02 0.523E+02 -.293E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.114E+02 -.282E+02 -.756E-03 0.349E-02 0.923E-02 -.476E+02 -.167E+02 0.497E+03 0.338E+02 0.426E+01 -.469E+03 0.138E+02 0.124E+02 -.280E+02 0.632E-02 0.289E-02 0.920E-02 -.631E+01 0.498E+00 -.811E+03 -.111E+02 0.220E+01 0.839E+03 0.175E+02 -.265E+01 -.279E+02 -.592E-03 -.952E-03 -.211E-03 0.488E+02 -.105E+02 -.110E+04 -.670E+02 0.257E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.161E-02 0.233E-03 -.548E-02 -.631E+01 0.498E+00 -.811E+03 -.111E+02 0.220E+01 0.839E+03 0.175E+02 -.265E+01 -.279E+02 -.592E-03 -.952E-03 -.211E-03 0.488E+02 -.105E+02 -.110E+04 -.670E+02 0.257E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.161E-02 0.233E-03 -.548E-02 -.145E+01 -.294E+01 -.740E+03 0.191E+02 0.613E+01 0.767E+03 -.177E+02 -.311E+01 -.268E+02 -.323E-02 -.229E-02 -.179E-02 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.619E+01 0.113E+04 -.205E+02 -.201E+02 -.259E+02 -.376E-02 0.175E-02 -.741E-02 -.145E+01 -.294E+01 -.740E+03 0.191E+02 0.613E+01 0.767E+03 -.177E+02 -.311E+01 -.268E+02 -.323E-02 -.229E-02 -.179E-02 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.619E+01 0.113E+04 -.205E+02 -.201E+02 -.259E+02 -.376E-02 0.175E-02 -.741E-02 -.589E+02 0.223E-01 -.114E+04 0.980E+02 -.141E+02 0.113E+04 -.392E+02 0.141E+02 0.950E+01 -.190E-02 0.679E-03 -.105E-01 0.746E+01 -.755E+01 -.415E+03 -.631E+01 0.210E+02 0.442E+03 -.113E+01 -.134E+02 -.264E+02 -.211E-02 0.131E-04 0.868E-04 -.589E+02 0.223E-01 -.114E+04 0.980E+02 -.141E+02 0.113E+04 -.392E+02 0.141E+02 0.950E+01 -.190E-02 0.679E-03 -.105E-01 0.746E+01 -.755E+01 -.415E+03 -.631E+01 0.210E+02 0.442E+03 -.113E+01 -.134E+02 -.264E+02 -.211E-02 0.131E-04 0.868E-04 0.694E+01 -.590E+02 -.212E+02 -.858E+01 0.658E+02 0.258E+02 0.164E+01 -.684E+01 -.455E+01 0.801E-06 0.329E-04 0.107E-02 -.432E+01 0.209E+02 0.173E+03 0.675E+01 -.249E+02 -.177E+03 -.245E+01 0.398E+01 0.420E+01 -.143E-04 0.263E-03 0.101E-02 0.694E+01 -.590E+02 -.212E+02 -.858E+01 0.658E+02 0.258E+02 0.164E+01 -.684E+01 -.455E+01 0.801E-06 0.329E-04 0.107E-02 -.432E+01 0.209E+02 0.173E+03 0.675E+01 -.249E+02 -.177E+03 -.245E+01 0.398E+01 0.420E+01 -.143E-04 0.263E-03 0.101E-02 -.479E+02 0.256E+02 -.755E+01 0.539E+02 -.298E+02 0.111E+02 -.608E+01 0.424E+01 -.346E+01 -.480E-04 0.773E-05 0.104E-02 0.272E+02 -.132E+02 0.173E+03 -.311E+02 0.168E+02 -.178E+03 0.392E+01 -.356E+01 0.440E+01 0.298E-03 0.476E-04 0.767E-03 -.479E+02 0.256E+02 -.755E+01 0.539E+02 -.298E+02 0.111E+02 -.608E+01 0.424E+01 -.346E+01 -.480E-04 0.773E-05 0.104E-02 0.272E+02 -.132E+02 0.173E+03 -.311E+02 0.168E+02 -.178E+03 0.392E+01 -.356E+01 0.440E+01 0.298E-03 0.476E-04 0.767E-03 0.556E+02 0.326E+02 0.871E+02 -.613E+02 -.352E+02 -.924E+02 0.567E+01 0.268E+01 0.528E+01 0.230E-03 -.645E-04 0.150E-02 -.362E+02 -.232E+02 0.111E+03 0.425E+02 0.272E+02 -.110E+03 -.629E+01 -.393E+01 -.101E+01 -.128E-03 -.111E-03 0.885E-03 0.556E+02 0.326E+02 0.871E+02 -.613E+02 -.352E+02 -.924E+02 0.567E+01 0.268E+01 0.528E+01 0.230E-03 -.645E-04 0.150E-02 -.362E+02 -.232E+02 0.111E+03 0.425E+02 0.272E+02 -.110E+03 -.629E+01 -.393E+01 -.101E+01 -.128E-03 -.111E-03 0.885E-03 0.183E+02 -.619E+02 0.385E+01 -.203E+02 0.698E+02 -.238E+01 0.204E+01 -.783E+01 -.144E+01 -.979E-05 -.723E-04 0.124E-02 -.135E+02 0.290E+02 0.192E+03 0.147E+02 -.351E+02 -.196E+03 -.113E+01 0.605E+01 0.435E+01 -.447E-04 0.251E-03 0.920E-03 0.183E+02 -.619E+02 0.385E+01 -.203E+02 0.698E+02 -.238E+01 0.204E+01 -.783E+01 -.144E+01 -.979E-05 -.723E-04 0.124E-02 -.135E+02 0.290E+02 0.192E+03 0.147E+02 -.351E+02 -.196E+03 -.113E+01 0.605E+01 0.435E+01 -.447E-04 0.251E-03 0.920E-03 -.723E+02 -.110E+02 0.656E+02 0.800E+02 0.115E+02 -.679E+02 -.769E+01 -.441E+00 0.226E+01 0.974E-04 0.151E-03 0.141E-02 0.167E+01 -.593E+01 0.158E+03 -.505E+01 0.654E+01 -.163E+03 0.336E+01 -.628E+00 0.471E+01 -.121E-03 -.250E-04 0.888E-03 -.723E+02 -.110E+02 0.656E+02 0.800E+02 0.115E+02 -.679E+02 -.769E+01 -.441E+00 0.226E+01 0.974E-04 0.151E-03 0.141E-02 0.167E+01 -.593E+01 0.158E+03 -.505E+01 0.654E+01 -.163E+03 0.336E+01 -.628E+00 0.471E+01 -.121E-03 -.250E-04 0.888E-03 0.262E+02 0.235E+02 0.773E+02 -.282E+02 -.272E+02 -.807E+02 0.202E+01 0.367E+01 0.347E+01 -.141E-03 0.106E-03 0.130E-02 -.602E+02 -.323E+02 0.114E+03 0.672E+02 0.360E+02 -.116E+03 -.695E+01 -.360E+01 0.187E+01 0.266E-04 -.556E-04 0.145E-02 0.262E+02 0.235E+02 0.773E+02 -.282E+02 -.272E+02 -.807E+02 0.202E+01 0.367E+01 0.347E+01 -.141E-03 0.106E-03 0.130E-02 -.602E+02 -.323E+02 0.114E+03 0.672E+02 0.360E+02 -.116E+03 -.695E+01 -.360E+01 0.187E+01 0.266E-04 -.556E-04 0.145E-02 -.627E-01 -.187E+02 -.532E+02 -.921E+00 0.229E+02 0.479E+02 0.979E+00 -.416E+01 0.528E+01 -.178E-03 0.407E-03 -.719E-03 0.233E+02 0.589E+02 -.136E+03 -.241E+02 -.657E+02 0.133E+03 0.795E+00 0.687E+01 0.328E+01 -.868E-04 -.131E-03 -.901E-03 -.627E-01 -.187E+02 -.532E+02 -.921E+00 0.229E+02 0.479E+02 0.979E+00 -.416E+01 0.528E+01 -.178E-03 0.407E-03 -.719E-03 0.233E+02 0.589E+02 -.136E+03 -.241E+02 -.657E+02 0.133E+03 0.795E+00 0.687E+01 0.328E+01 -.868E-04 -.131E-03 -.901E-03 -.496E+02 0.168E+02 -.109E+03 0.558E+02 -.210E+02 0.107E+03 -.614E+01 0.419E+01 0.164E+01 0.309E-03 -.259E-03 -.457E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.602E+01 -.237E+01 0.316E+01 0.134E-03 0.710E-04 -.890E-03 -.496E+02 0.168E+02 -.109E+03 0.558E+02 -.210E+02 0.107E+03 -.614E+01 0.419E+01 0.164E+01 0.309E-03 -.259E-03 -.457E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.602E+01 -.237E+01 0.316E+01 0.134E-03 0.710E-04 -.890E-03 0.487E+02 0.153E+02 -.103E+03 -.549E+02 -.195E+02 0.102E+03 0.622E+01 0.417E+01 0.130E+01 0.183E-03 0.402E-04 -.327E-03 0.502E+02 -.158E+02 -.148E+03 -.565E+02 0.178E+02 0.145E+03 0.632E+01 -.204E+01 0.344E+01 0.210E-03 0.274E-04 -.772E-03 0.487E+02 0.153E+02 -.103E+03 -.549E+02 -.195E+02 0.102E+03 0.622E+01 0.417E+01 0.130E+01 0.183E-03 0.402E-04 -.327E-03 0.502E+02 -.158E+02 -.148E+03 -.565E+02 0.178E+02 0.145E+03 0.632E+01 -.204E+01 0.344E+01 0.210E-03 0.274E-04 -.772E-03 -.293E+01 -.148E+02 -.371E+02 0.415E+01 0.187E+02 0.315E+02 -.120E+01 -.386E+01 0.558E+01 -.233E-04 -.833E-04 -.295E-03 -.147E+02 0.700E+02 -.165E+03 0.150E+02 -.778E+02 0.163E+03 -.341E+00 0.770E+01 0.159E+01 -.759E-04 0.252E-03 -.978E-03 -.293E+01 -.148E+02 -.371E+02 0.415E+01 0.187E+02 0.315E+02 -.120E+01 -.386E+01 0.558E+01 -.233E-04 -.833E-04 -.295E-03 -.147E+02 0.700E+02 -.165E+03 0.150E+02 -.778E+02 0.163E+03 -.341E+00 0.770E+01 0.159E+01 -.759E-04 0.252E-03 -.978E-03 0.233E+02 -.733E+02 -.182E+03 -.261E+02 0.810E+02 0.181E+03 0.280E+01 -.767E+01 0.128E+01 -.166E-03 0.153E-03 -.129E-02 0.401E+02 0.980E+01 -.839E+00 -.467E+02 -.112E+02 -.363E+01 0.661E+01 0.141E+01 0.444E+01 -.104E-03 0.548E-04 0.156E-03 0.233E+02 -.733E+02 -.182E+03 -.261E+02 0.810E+02 0.181E+03 0.280E+01 -.767E+01 0.128E+01 -.166E-03 0.153E-03 -.129E-02 0.401E+02 0.980E+01 -.839E+00 -.467E+02 -.112E+02 -.363E+01 0.661E+01 0.141E+01 0.444E+01 -.104E-03 0.548E-04 0.156E-03 0.559E+02 0.347E+02 -.239E+03 -.614E+02 -.387E+02 0.244E+03 0.560E+01 0.395E+01 -.483E+01 -.235E-03 -.654E-04 -.114E-02 -.325E+02 0.184E+02 -.105E+02 0.388E+02 -.209E+02 0.659E+01 -.630E+01 0.247E+01 0.385E+01 0.111E-04 -.170E-04 0.633E-04 0.559E+02 0.347E+02 -.239E+03 -.614E+02 -.387E+02 0.244E+03 0.560E+01 0.395E+01 -.483E+01 -.235E-03 -.654E-04 -.114E-02 -.325E+02 0.184E+02 -.105E+02 0.388E+02 -.209E+02 0.659E+01 -.630E+01 0.247E+01 0.385E+01 0.111E-04 -.170E-04 0.633E-04 ----------------------------------------------------------------------------------------------- -.801E+01 0.138E+02 0.195E+03 -.533E-12 -.767E-12 0.472E-11 0.797E+01 -.138E+02 -.195E+03 0.292E-01 -.106E-01 0.860E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02496 -0.19450 15.18733 -0.038576 0.013823 -0.052020 3.58028 4.75580 15.18733 -0.038576 0.013823 -0.052020 6.75497 9.18431 21.23170 -0.020775 0.026062 -0.005346 3.14973 4.23402 21.23170 -0.020775 0.026062 -0.005346 3.16210 8.15624 18.99015 0.027736 0.072635 -0.013370 4.11551 1.39861 12.85211 -0.042308 0.053292 -0.011347 6.76733 3.20595 18.99015 0.027736 0.072635 -0.013370 0.51028 6.34890 12.85211 -0.042308 0.053292 -0.011347 0.79473 2.38760 18.86612 0.004523 0.000451 0.026191 6.64818 7.14376 12.23760 0.043602 -0.138110 0.029363 4.39997 7.33789 18.86612 0.004523 0.000451 0.026191 3.04294 2.19346 12.23760 0.043602 -0.138110 0.029363 3.12374 8.65146 20.48459 -0.008451 0.029830 0.014201 4.33818 0.09507 12.23004 0.055074 -0.054042 -0.029482 6.72897 3.70117 20.48459 -0.008451 0.029830 0.014201 0.73294 5.04536 12.23004 0.055074 -0.054042 -0.029482 3.18621 9.34566 18.16896 -0.001438 -0.021672 0.060085 3.71042 1.10660 14.32740 0.030536 -0.046860 -0.019133 6.79145 4.39536 18.16896 -0.001438 -0.021672 0.060085 0.10518 6.05689 14.32740 0.030536 -0.046860 -0.019133 1.97830 7.29304 18.78016 -0.004168 0.007486 0.009341 5.37793 2.22086 12.89588 -0.023374 -0.070345 0.000985 5.58354 2.34275 18.78016 -0.004168 0.007486 0.009341 1.77269 7.17116 12.89588 -0.023374 -0.070345 0.000985 1.28248 0.62928 16.63176 -0.034276 -0.025114 -0.011333 5.71031 8.66825 14.07637 -0.000153 0.052871 0.001550 4.88772 5.57957 16.63176 -0.034276 -0.025114 -0.011333 2.10507 3.71795 14.07637 -0.000153 0.052871 0.001550 1.91389 4.94026 16.52929 -0.036181 0.001752 -0.039725 5.05046 4.65643 13.87059 0.001333 0.023403 0.006047 5.51912 -0.01004 16.52929 -0.036181 0.001752 -0.039725 1.44523 9.60672 13.87059 0.001333 0.023403 0.006047 0.72421 7.82257 16.00364 -0.031940 0.026294 -0.005087 6.94316 1.88407 14.83234 0.000555 0.018775 0.033142 4.32945 2.87227 16.00364 -0.031940 0.026294 -0.005087 3.33792 6.83437 14.83234 0.000555 0.018775 0.033142 1.11939 0.60723 20.75617 0.013899 0.027370 0.038127 1.04249 7.81981 21.91034 -0.003786 -0.015890 -0.009782 4.72463 5.55753 20.75617 0.013899 0.027370 0.038127 4.64773 2.86951 21.91034 -0.003786 -0.015890 -0.009782 1.55820 5.47948 20.56119 -0.004786 0.062820 0.007585 1.63250 3.01934 22.04228 -0.028403 -0.051661 -0.061218 5.16343 0.52919 20.56119 -0.004786 0.062820 0.007585 5.23773 7.96963 22.04228 -0.028403 -0.051661 -0.061218 2.86577 5.34492 23.06614 -0.017016 0.058844 -0.002964 3.22259 3.39843 19.40110 0.014145 -0.018246 -0.009384 6.47100 0.39462 23.06614 -0.017016 0.058844 -0.002964 6.82783 8.34872 19.40110 0.014145 -0.018246 -0.009384 1.10721 1.41544 17.17658 -0.025596 -0.008159 -0.028752 6.11874 8.02229 13.39123 -0.012065 -0.007712 0.000936 4.71244 6.36573 17.17658 -0.025596 -0.008159 -0.028752 2.51350 3.07199 13.39123 -0.012065 -0.007712 0.000936 2.00659 0.13618 17.06690 -0.035713 0.018794 0.032120 5.13999 9.20147 13.43054 0.029248 0.068988 0.016668 5.61183 5.08648 17.06690 -0.035713 0.018794 0.032120 1.53475 4.25118 13.43054 0.029248 0.068988 0.016668 1.22380 4.63501 15.89980 -0.002260 0.022731 -0.014593 5.89601 5.16531 13.99727 0.006466 -0.005989 0.010110 4.82904 9.58530 15.89980 -0.002260 0.022731 -0.014593 2.29077 0.21501 13.99727 0.006466 -0.005989 0.010110 1.65982 5.87292 16.68957 0.020652 0.033506 0.005286 5.21689 3.85258 13.30701 0.020687 0.002486 -0.026290 5.26505 0.92263 16.68957 0.020652 0.033506 0.005286 1.61166 8.80288 13.30701 0.020687 0.002486 -0.026290 1.66575 7.87330 15.72262 -0.010334 0.015051 0.009362 6.34461 2.00262 13.99351 -0.037735 -0.021665 -0.006391 5.27098 2.92300 15.72262 -0.010334 0.015051 0.009362 2.73937 6.95292 13.99351 -0.037735 -0.021665 -0.006391 0.37173 7.11358 15.31482 -0.002924 0.000568 0.013766 0.58038 2.32359 14.59382 0.035491 0.041760 -0.002754 3.97696 2.16328 15.31482 -0.002924 0.000568 0.013766 4.18562 7.27388 14.59382 0.035491 0.041760 -0.002754 0.97940 1.22690 19.96320 -0.014973 -0.035734 0.004133 0.94595 6.93191 21.47320 -0.003704 0.001084 0.029460 4.58464 6.17719 19.96320 -0.014973 -0.035734 0.004133 4.55119 1.98161 21.47320 -0.003704 0.001084 0.029460 1.91870 0.06098 20.53026 0.001989 -0.026203 0.016991 1.87828 8.14034 21.45397 -0.020402 -0.002221 0.018908 5.52394 5.01128 20.53026 0.001989 -0.026203 0.016991 5.48352 3.19005 21.45397 -0.020402 -0.002221 0.018908 0.74870 4.93372 20.38044 -0.014333 -0.013083 -0.003606 0.79167 3.28008 21.57197 0.015989 -0.037456 -0.040980 4.35393 -0.01657 20.38044 -0.014333 -0.013083 -0.003606 4.39691 8.23037 21.57197 0.015989 -0.037456 -0.040980 1.72550 6.04926 19.74043 0.034139 0.002553 0.003063 1.66974 2.05401 21.82992 0.004176 -0.002315 -0.003785 5.33074 1.09896 19.74043 0.034139 0.002553 0.003063 5.27497 7.00431 21.82992 0.004176 -0.002315 -0.003785 2.51436 6.24651 22.92074 0.023421 -0.018110 0.029036 2.42372 3.22080 18.85613 -0.004207 -0.000222 0.004074 6.11959 1.29621 22.92074 0.023421 -0.018110 0.029036 6.02896 8.17110 18.85613 -0.004207 -0.000222 0.004074 -1.40875 -0.04381 23.62334 0.113328 -0.087283 0.000267 0.41601 8.02928 18.90996 -0.017113 0.024862 -0.023455 2.19648 4.90649 23.62334 0.113328 -0.087283 0.000267 4.02124 3.07898 18.90996 -0.017113 0.024862 -0.023455 ----------------------------------------------------------------------------------- total drift: -0.003103 -0.000173 -0.001015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9792149751 eV energy without entropy= -504.9792149751 energy(sigma->0) = -504.97921498 d Force = 0.6796084E-02[ 0.305E-02, 0.105E-01] d Energy = 0.6840059E-02-0.440E-04 d Force =-0.1537564E+02[-0.154E+02,-0.154E+02] d Ewald =-0.1537565E+02 0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006840 1 .order -0.006796 -0.010541 -0.003052 (g-gl).g = 0.121E-01 g.g = 0.270E-01 gl.gl = 0.368E-01 g(Force) = 0.270E-01 g(Stress)= 0.000E+00 ortho = 0.218E-02 gamma = 0.32941 trial = 0.38056 opt step = 0.52840 (harmonic = 0.53563) maximal distance =0.00685080 next E = -504.979810 (d E = -0.00744) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 470( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2532798E-03 (-0.3190077E-01) number of electron 319.9999996 magnetization augmentation part 24.2870137 magnetization free energy = -0.499539798621E+03 energy without entropy= -0.499539798621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 470( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7316121E-03 (-0.9040848E-03) number of electron 319.9999996 magnetization augmentation part 24.2857376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 0.9965 free energy = -0.499540530233E+03 energy without entropy= -0.499540530233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 470( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6505514E-04 (-0.3039098E-04) number of electron 319.9999996 magnetization augmentation part 24.2870154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 1.0300 1.6580 free energy = -0.499540465177E+03 energy without entropy= -0.499540465177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 470( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7303315E-05 (-0.1241218E-04) number of electron 319.9999996 magnetization augmentation part 24.2870597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 2.3731 0.9809 0.9809 free energy = -0.499540457874E+03 energy without entropy= -0.499540457874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 470( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1255525E-05 (-0.2402593E-05) number of electron 319.9999996 magnetization augmentation part 24.2870597 magnetization free energy = -0.499540459130E+03 energy without entropy= -0.499540459130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6691 2 -41.6691 3 -44.7773 4 -44.7773 5-100.1453 6 -96.4519 7-100.1453 8 -96.4519 9 -79.9060 10 -75.9539 11 -79.9060 12 -75.9539 13 -80.2527 14 -75.9496 15 -80.2527 16 -75.9496 17 -79.4645 18 -76.4327 19 -79.4645 20 -76.4327 21 -79.8577 22 -76.3075 23 -79.8577 24 -76.3075 25 -78.4737 26 -76.9461 27 -78.4737 28 -76.9461 29 -78.5699 30 -76.8435 31 -78.5699 32 -76.8435 33 -77.5555 34 -77.3839 35 -77.5555 36 -77.3839 37 -80.8247 38 -80.7615 39 -80.8247 40 -80.7615 41 -80.7466 42 -80.7964 43 -80.7466 44 -80.7964 45 -81.4056 46 -80.0064 47 -81.4056 48 -80.0064 49 -42.4736 50 -39.7342 51 -42.4736 52 -39.7342 53 -42.2124 54 -39.9362 55 -42.2124 56 -39.9362 57 -42.1203 58 -40.1891 59 -42.1203 60 -40.1891 61 -42.2769 62 -40.0916 63 -42.2769 64 -40.0916 65 -41.5160 66 -39.8960 67 -41.5160 68 -39.8960 69 -40.0157 70 -41.0960 71 -40.0157 72 -41.0960 73 -43.6561 74 -44.2581 75 -43.6561 76 -44.2581 77 -44.2671 78 -44.0626 79 -44.2671 80 -44.0626 81 -44.2088 82 -44.1897 83 -44.2088 84 -44.1897 85 -43.5866 86 -44.3108 87 -43.5866 88 -44.3108 89 -45.1170 90 -43.4510 91 -45.1170 92 -43.4510 93 -45.2060 94 -43.2822 95 -45.2060 96 -43.2822 E-fermi : -2.1014 XC(G=0): -4.2121 alpha+bet : -3.1374 Fermi energy: -2.1013961051 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6030 2.00000 2 -28.5845 2.00000 3 -26.1388 2.00000 4 -26.1113 2.00000 5 -25.7566 2.00000 6 -25.6763 2.00000 7 -25.5914 2.00000 8 -25.5276 2.00000 9 -25.5142 2.00000 10 -25.3056 2.00000 11 -25.1698 2.00000 12 -25.1405 2.00000 13 -24.9276 2.00000 14 -24.9032 2.00000 15 -24.7031 2.00000 16 -24.6981 2.00000 17 -24.4707 2.00000 18 -24.4433 2.00000 19 -24.4226 2.00000 20 -24.3994 2.00000 21 -24.1993 2.00000 22 -24.1121 2.00000 23 -23.3265 2.00000 24 -23.3048 2.00000 25 -23.2039 2.00000 26 -23.2009 2.00000 27 -22.2453 2.00000 28 -22.2390 2.00000 29 -21.9628 2.00000 30 -21.9621 2.00000 31 -21.6787 2.00000 32 -21.5531 2.00000 33 -21.4984 2.00000 34 -21.4321 2.00000 35 -20.8743 2.00000 36 -20.6999 2.00000 37 -20.6618 2.00000 38 -20.5787 2.00000 39 -20.4966 2.00000 40 -20.4557 2.00000 41 -14.9091 2.00000 42 -14.5475 2.00000 43 -13.9899 2.00000 44 -13.8618 2.00000 45 -13.7948 2.00000 46 -13.7682 2.00000 47 -13.5550 2.00000 48 -13.2829 2.00000 49 -12.9901 2.00000 50 -12.9257 2.00000 51 -12.8800 2.00000 52 -12.8687 2.00000 53 -12.6830 2.00000 54 -12.6727 2.00000 55 -12.0528 2.00000 56 -11.9085 2.00000 57 -11.8825 2.00000 58 -11.7021 2.00000 59 -11.6647 2.00000 60 -11.2925 2.00000 61 -11.1978 2.00000 62 -11.1734 2.00000 63 -11.1703 2.00000 64 -11.0078 2.00000 65 -10.9444 2.00000 66 -10.9186 2.00000 67 -10.7855 2.00000 68 -10.6799 2.00000 69 -10.5729 2.00000 70 -10.5502 2.00000 71 -10.4168 2.00000 72 -10.3996 2.00000 73 -10.3407 2.00000 74 -10.2290 2.00000 75 -10.2029 2.00000 76 -10.1136 2.00000 77 -10.0288 2.00000 78 -9.8669 2.00000 79 -9.8562 2.00000 80 -9.8538 2.00000 81 -9.7522 2.00000 82 -9.7343 2.00000 83 -9.4818 2.00000 84 -9.3637 2.00000 85 -9.0886 2.00000 86 -8.9192 2.00000 87 -8.8869 2.00000 88 -8.6811 2.00000 89 -8.5942 2.00000 90 -8.5386 2.00000 91 -8.5004 2.00000 92 -8.4578 2.00000 93 -8.3980 2.00000 94 -8.3829 2.00000 95 -8.3044 2.00000 96 -8.2795 2.00000 97 -8.2443 2.00000 98 -8.1639 2.00000 99 -8.0609 2.00000 100 -8.0433 2.00000 101 -8.0428 2.00000 102 -8.0030 2.00000 103 -7.9659 2.00000 104 -7.9244 2.00000 105 -7.8969 2.00000 106 -7.8929 2.00000 107 -7.8196 2.00000 108 -7.8020 2.00000 109 -7.7511 2.00000 110 -7.6740 2.00000 111 -7.6519 2.00000 112 -7.6319 2.00000 113 -7.5680 2.00000 114 -7.5067 2.00000 115 -7.3762 2.00000 116 -7.2602 2.00000 117 -7.1079 2.00000 118 -6.9636 2.00000 119 -6.9365 2.00000 120 -6.8178 2.00000 121 -6.8116 2.00000 122 -6.7645 2.00000 123 -6.6896 2.00000 124 -6.6754 2.00000 125 -6.4601 2.00000 126 -6.4572 2.00000 127 -6.3372 2.00000 128 -6.2997 2.00000 129 -6.2518 2.00000 130 -6.2499 2.00000 131 -6.1004 2.00000 132 -6.0497 2.00000 133 -5.5200 2.00000 134 -5.4466 2.00000 135 -5.3365 2.00000 136 -5.2464 2.00000 137 -5.2245 2.00000 138 -5.1184 2.00000 139 -5.0208 2.00000 140 -4.7774 2.00000 141 -4.7127 2.00000 142 -4.6821 2.00000 143 -4.5254 2.00000 144 -4.5046 2.00000 145 -4.4042 2.00000 146 -4.3861 2.00000 147 -4.2072 2.00000 148 -4.2070 2.00000 149 -4.1765 2.00000 150 -4.1229 2.00000 151 -4.0405 2.00000 152 -4.0398 2.00000 153 -3.7231 2.00000 154 -3.6418 2.00000 155 -2.7478 2.00000 156 -2.7085 2.00000 157 -2.6383 2.00000 158 -2.5291 2.00000 159 -2.3871 2.00000 160 -2.3714 2.00000 161 -1.3530 0.00000 162 0.0125 0.00000 163 0.2063 0.00000 164 0.5666 0.00000 165 1.1693 0.00000 166 1.4453 0.00000 167 1.8798 0.00000 168 1.8823 0.00000 169 1.9754 0.00000 170 2.0732 0.00000 171 2.1039 0.00000 172 2.3715 0.00000 173 2.4619 0.00000 174 2.5103 0.00000 175 2.6342 0.00000 176 2.7786 0.00000 177 2.8858 0.00000 178 2.8915 0.00000 179 2.9684 0.00000 180 3.0580 0.00000 181 3.1332 0.00000 182 3.2029 0.00000 183 3.2696 0.00000 184 3.3415 0.00000 185 3.4171 0.00000 186 3.5838 0.00000 187 3.6124 0.00000 188 3.8128 0.00000 189 3.8677 0.00000 190 3.8844 0.00000 191 3.9734 0.00000 192 4.0374 0.00000 193 4.0873 0.00000 194 4.1639 0.00000 195 4.2467 0.00000 196 4.2575 0.00000 197 4.3242 0.00000 198 4.4310 0.00000 199 4.4924 0.00000 200 4.5683 0.00000 201 4.8577 0.00000 202 4.9419 0.00000 203 5.0727 0.00000 204 5.1197 0.00000 205 5.1362 0.00000 206 5.1865 0.00000 207 5.2672 0.00000 208 5.3053 0.00000 209 5.3663 0.00000 210 5.3785 0.00000 211 5.4019 0.00000 212 5.4810 0.00000 213 5.4899 0.00000 214 5.5209 0.00000 215 5.6347 0.00000 216 5.6568 0.00000 217 5.6646 0.00000 218 5.7722 0.00000 219 5.7781 0.00000 220 5.7942 0.00000 221 5.8235 0.00000 222 5.9084 0.00000 223 6.0030 0.00000 224 6.0572 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5964 2.00000 2 -28.5871 2.00000 3 -26.1303 2.00000 4 -26.1165 2.00000 5 -25.7452 2.00000 6 -25.7085 2.00000 7 -25.5681 2.00000 8 -25.5311 2.00000 9 -25.4777 2.00000 10 -25.3673 2.00000 11 -25.1718 2.00000 12 -25.1565 2.00000 13 -24.9208 2.00000 14 -24.9086 2.00000 15 -24.7573 2.00000 16 -24.7452 2.00000 17 -24.5017 2.00000 18 -24.4857 2.00000 19 -24.3085 2.00000 20 -24.2924 2.00000 21 -24.1805 2.00000 22 -24.1206 2.00000 23 -23.3217 2.00000 24 -23.3107 2.00000 25 -23.2036 2.00000 26 -23.2021 2.00000 27 -22.2404 2.00000 28 -22.2376 2.00000 29 -21.9911 2.00000 30 -21.9883 2.00000 31 -21.6387 2.00000 32 -21.5503 2.00000 33 -21.4943 2.00000 34 -21.4341 2.00000 35 -20.8186 2.00000 36 -20.7303 2.00000 37 -20.6466 2.00000 38 -20.6042 2.00000 39 -20.4918 2.00000 40 -20.4733 2.00000 41 -14.8770 2.00000 42 -14.7111 2.00000 43 -13.9818 2.00000 44 -13.9075 2.00000 45 -13.7941 2.00000 46 -13.7782 2.00000 47 -13.4243 2.00000 48 -13.3240 2.00000 49 -13.1618 2.00000 50 -13.1556 2.00000 51 -12.8813 2.00000 52 -12.8569 2.00000 53 -12.6130 2.00000 54 -12.5549 2.00000 55 -11.9942 2.00000 56 -11.9809 2.00000 57 -11.6656 2.00000 58 -11.5725 2.00000 59 -11.5595 2.00000 60 -11.3431 2.00000 61 -11.2022 2.00000 62 -11.1759 2.00000 63 -11.1311 2.00000 64 -11.0499 2.00000 65 -10.9265 2.00000 66 -10.9243 2.00000 67 -10.8147 2.00000 68 -10.6854 2.00000 69 -10.5168 2.00000 70 -10.5117 2.00000 71 -10.3568 2.00000 72 -10.3216 2.00000 73 -10.2364 2.00000 74 -10.1993 2.00000 75 -10.1967 2.00000 76 -10.1679 2.00000 77 -10.1030 2.00000 78 -10.0387 2.00000 79 -9.8213 2.00000 80 -9.8020 2.00000 81 -9.7419 2.00000 82 -9.6935 2.00000 83 -9.4418 2.00000 84 -9.4024 2.00000 85 -9.0872 2.00000 86 -8.9910 2.00000 87 -8.8534 2.00000 88 -8.7342 2.00000 89 -8.6309 2.00000 90 -8.5621 2.00000 91 -8.4400 2.00000 92 -8.3959 2.00000 93 -8.3922 2.00000 94 -8.3542 2.00000 95 -8.2788 2.00000 96 -8.2695 2.00000 97 -8.2096 2.00000 98 -8.1560 2.00000 99 -8.1081 2.00000 100 -8.0982 2.00000 101 -8.0832 2.00000 102 -8.0403 2.00000 103 -8.0265 2.00000 104 -7.9975 2.00000 105 -7.9227 2.00000 106 -7.8467 2.00000 107 -7.8165 2.00000 108 -7.7449 2.00000 109 -7.6976 2.00000 110 -7.6942 2.00000 111 -7.6679 2.00000 112 -7.6429 2.00000 113 -7.5623 2.00000 114 -7.5558 2.00000 115 -7.4663 2.00000 116 -7.4205 2.00000 117 -7.0262 2.00000 118 -6.9983 2.00000 119 -6.8823 2.00000 120 -6.8246 2.00000 121 -6.8059 2.00000 122 -6.7675 2.00000 123 -6.6268 2.00000 124 -6.5969 2.00000 125 -6.4708 2.00000 126 -6.4570 2.00000 127 -6.3940 2.00000 128 -6.3232 2.00000 129 -6.2694 2.00000 130 -6.2488 2.00000 131 -6.1569 2.00000 132 -6.1353 2.00000 133 -5.5365 2.00000 134 -5.4918 2.00000 135 -5.3197 2.00000 136 -5.2577 2.00000 137 -5.1534 2.00000 138 -5.1077 2.00000 139 -4.9589 2.00000 140 -4.8513 2.00000 141 -4.7056 2.00000 142 -4.6929 2.00000 143 -4.5400 2.00000 144 -4.5369 2.00000 145 -4.4198 2.00000 146 -4.4134 2.00000 147 -4.2420 2.00000 148 -4.2319 2.00000 149 -4.1421 2.00000 150 -4.0792 2.00000 151 -4.0457 2.00000 152 -4.0249 2.00000 153 -3.6990 2.00000 154 -3.6557 2.00000 155 -2.7315 2.00000 156 -2.7135 2.00000 157 -2.6103 2.00000 158 -2.5548 2.00000 159 -2.3881 2.00000 160 -2.3787 2.00000 161 -0.9552 0.00000 162 -0.1291 0.00000 163 0.5337 0.00000 164 0.6116 0.00000 165 0.9325 0.00000 166 1.3772 0.00000 167 1.6261 0.00000 168 1.7249 0.00000 169 1.9267 0.00000 170 2.1530 0.00000 171 2.2167 0.00000 172 2.3791 0.00000 173 2.5348 0.00000 174 2.6035 0.00000 175 2.6171 0.00000 176 2.7036 0.00000 177 2.8597 0.00000 178 2.9666 0.00000 179 3.0662 0.00000 180 3.0986 0.00000 181 3.1309 0.00000 182 3.1669 0.00000 183 3.3371 0.00000 184 3.4106 0.00000 185 3.4192 0.00000 186 3.5678 0.00000 187 3.5728 0.00000 188 3.6503 0.00000 189 3.7630 0.00000 190 3.9139 0.00000 191 4.0720 0.00000 192 4.1523 0.00000 193 4.2402 0.00000 194 4.2893 0.00000 195 4.3276 0.00000 196 4.4307 0.00000 197 4.4838 0.00000 198 4.4998 0.00000 199 4.6029 0.00000 200 4.6548 0.00000 201 4.7189 0.00000 202 4.8465 0.00000 203 4.8879 0.00000 204 4.9830 0.00000 205 4.9899 0.00000 206 5.1439 0.00000 207 5.1723 0.00000 208 5.2243 0.00000 209 5.2542 0.00000 210 5.3048 0.00000 211 5.3484 0.00000 212 5.3983 0.00000 213 5.4601 0.00000 214 5.5880 0.00000 215 5.6290 0.00000 216 5.6495 0.00000 217 5.7312 0.00000 218 5.7793 0.00000 219 5.7910 0.00000 220 5.8580 0.00000 221 5.9114 0.00000 222 5.9210 0.00000 223 5.9829 0.00000 224 6.0234 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5938 2.00000 2 -28.5938 2.00000 3 -26.1240 2.00000 4 -26.1240 2.00000 5 -25.7175 2.00000 6 -25.7175 2.00000 7 -25.6111 2.00000 8 -25.6111 2.00000 9 -25.3217 2.00000 10 -25.3217 2.00000 11 -25.1967 2.00000 12 -25.1967 2.00000 13 -24.9155 2.00000 14 -24.9155 2.00000 15 -24.6995 2.00000 16 -24.6995 2.00000 17 -24.4559 2.00000 18 -24.4559 2.00000 19 -24.4102 2.00000 20 -24.4102 2.00000 21 -24.1533 2.00000 22 -24.1533 2.00000 23 -23.3155 2.00000 24 -23.3155 2.00000 25 -23.2031 2.00000 26 -23.2031 2.00000 27 -22.2420 2.00000 28 -22.2420 2.00000 29 -21.9627 2.00000 30 -21.9627 2.00000 31 -21.5970 2.00000 32 -21.5970 2.00000 33 -21.4968 2.00000 34 -21.4968 2.00000 35 -20.7775 2.00000 36 -20.7775 2.00000 37 -20.6136 2.00000 38 -20.6136 2.00000 39 -20.4794 2.00000 40 -20.4794 2.00000 41 -14.7741 2.00000 42 -14.7741 2.00000 43 -13.8461 2.00000 44 -13.8461 2.00000 45 -13.6988 2.00000 46 -13.6988 2.00000 47 -13.5495 2.00000 48 -13.5495 2.00000 49 -12.9642 2.00000 50 -12.9642 2.00000 51 -12.8505 2.00000 52 -12.8505 2.00000 53 -12.7281 2.00000 54 -12.7281 2.00000 55 -11.9448 2.00000 56 -11.9448 2.00000 57 -11.7434 2.00000 58 -11.7434 2.00000 59 -11.5282 2.00000 60 -11.5282 2.00000 61 -11.1898 2.00000 62 -11.1898 2.00000 63 -11.0899 2.00000 64 -11.0899 2.00000 65 -10.9078 2.00000 66 -10.9078 2.00000 67 -10.7998 2.00000 68 -10.7998 2.00000 69 -10.5286 2.00000 70 -10.5286 2.00000 71 -10.4088 2.00000 72 -10.4088 2.00000 73 -10.2455 2.00000 74 -10.2455 2.00000 75 -10.1884 2.00000 76 -10.1884 2.00000 77 -9.8836 2.00000 78 -9.8836 2.00000 79 -9.8556 2.00000 80 -9.8556 2.00000 81 -9.8225 2.00000 82 -9.8225 2.00000 83 -9.3576 2.00000 84 -9.3576 2.00000 85 -9.0952 2.00000 86 -9.0952 2.00000 87 -8.7243 2.00000 88 -8.7243 2.00000 89 -8.5667 2.00000 90 -8.5667 2.00000 91 -8.4726 2.00000 92 -8.4726 2.00000 93 -8.3504 2.00000 94 -8.3504 2.00000 95 -8.2988 2.00000 96 -8.2988 2.00000 97 -8.1708 2.00000 98 -8.1708 2.00000 99 -8.0616 2.00000 100 -8.0616 2.00000 101 -8.0427 2.00000 102 -8.0427 2.00000 103 -7.9086 2.00000 104 -7.9086 2.00000 105 -7.8869 2.00000 106 -7.8869 2.00000 107 -7.8132 2.00000 108 -7.8132 2.00000 109 -7.7663 2.00000 110 -7.7663 2.00000 111 -7.6339 2.00000 112 -7.6339 2.00000 113 -7.5504 2.00000 114 -7.5504 2.00000 115 -7.3988 2.00000 116 -7.3988 2.00000 117 -7.0541 2.00000 118 -7.0541 2.00000 119 -6.9002 2.00000 120 -6.9002 2.00000 121 -6.7914 2.00000 122 -6.7914 2.00000 123 -6.5878 2.00000 124 -6.5878 2.00000 125 -6.4248 2.00000 126 -6.4248 2.00000 127 -6.3327 2.00000 128 -6.3327 2.00000 129 -6.2713 2.00000 130 -6.2713 2.00000 131 -6.0833 2.00000 132 -6.0833 2.00000 133 -5.4700 2.00000 134 -5.4700 2.00000 135 -5.2930 2.00000 136 -5.2930 2.00000 137 -5.1735 2.00000 138 -5.1735 2.00000 139 -4.9055 2.00000 140 -4.9055 2.00000 141 -4.6586 2.00000 142 -4.6586 2.00000 143 -4.5408 2.00000 144 -4.5408 2.00000 145 -4.3924 2.00000 146 -4.3924 2.00000 147 -4.2357 2.00000 148 -4.2357 2.00000 149 -4.1144 2.00000 150 -4.1144 2.00000 151 -4.0613 2.00000 152 -4.0613 2.00000 153 -3.6838 2.00000 154 -3.6838 2.00000 155 -2.7236 2.00000 156 -2.7236 2.00000 157 -2.5837 2.00000 158 -2.5837 2.00000 159 -2.3852 2.00000 160 -2.3852 2.00000 161 -0.8799 0.00000 162 -0.8799 0.00000 163 0.5978 0.00000 164 0.5978 0.00000 165 1.4602 0.00000 166 1.4602 0.00000 167 1.6707 0.00000 168 1.6707 0.00000 169 2.0351 0.00000 170 2.0351 0.00000 171 2.2803 0.00000 172 2.2803 0.00000 173 2.6056 0.00000 174 2.6056 0.00000 175 2.6894 0.00000 176 2.6894 0.00000 177 2.8689 0.00000 178 2.8689 0.00000 179 3.0200 0.00000 180 3.0200 0.00000 181 3.1086 0.00000 182 3.1086 0.00000 183 3.3373 0.00000 184 3.3373 0.00000 185 3.4524 0.00000 186 3.4524 0.00000 187 3.6016 0.00000 188 3.6016 0.00000 189 3.8237 0.00000 190 3.8237 0.00000 191 3.9896 0.00000 192 3.9896 0.00000 193 4.3287 0.00000 194 4.3287 0.00000 195 4.3842 0.00000 196 4.3842 0.00000 197 4.4799 0.00000 198 4.4799 0.00000 199 4.6212 0.00000 200 4.6212 0.00000 201 4.8024 0.00000 202 4.8024 0.00000 203 4.9003 0.00000 204 4.9003 0.00000 205 4.9818 0.00000 206 4.9818 0.00000 207 5.2152 0.00000 208 5.2152 0.00000 209 5.3877 0.00000 210 5.3877 0.00000 211 5.4237 0.00000 212 5.4237 0.00000 213 5.4854 0.00000 214 5.4854 0.00000 215 5.6530 0.00000 216 5.6530 0.00000 217 5.7588 0.00000 218 5.7588 0.00000 219 5.9296 0.00000 220 5.9296 0.00000 221 6.0107 0.00000 222 6.0107 0.00000 223 6.0642 0.00000 224 6.0642 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5923 2.00000 2 -28.5911 2.00000 3 -26.1231 2.00000 4 -26.1210 2.00000 5 -25.7161 2.00000 6 -25.7057 2.00000 7 -25.6336 2.00000 8 -25.6201 2.00000 9 -25.3161 2.00000 10 -25.3002 2.00000 11 -25.2387 2.00000 12 -25.1908 2.00000 13 -24.9178 2.00000 14 -24.9117 2.00000 15 -24.7729 2.00000 16 -24.7509 2.00000 17 -24.5013 2.00000 18 -24.4787 2.00000 19 -24.3023 2.00000 20 -24.2975 2.00000 21 -24.1482 2.00000 22 -24.1479 2.00000 23 -23.3193 2.00000 24 -23.3122 2.00000 25 -23.2068 2.00000 26 -23.2002 2.00000 27 -22.2418 2.00000 28 -22.2368 2.00000 29 -21.9989 2.00000 30 -21.9837 2.00000 31 -21.6488 2.00000 32 -21.5300 2.00000 33 -21.4656 2.00000 34 -21.4585 2.00000 35 -20.8496 2.00000 36 -20.7352 2.00000 37 -20.6233 2.00000 38 -20.6004 2.00000 39 -20.5014 2.00000 40 -20.4652 2.00000 41 -14.8176 2.00000 42 -14.8055 2.00000 43 -13.8849 2.00000 44 -13.8645 2.00000 45 -13.7706 2.00000 46 -13.7624 2.00000 47 -13.4974 2.00000 48 -13.4489 2.00000 49 -13.1671 2.00000 50 -13.1293 2.00000 51 -12.8904 2.00000 52 -12.8695 2.00000 53 -12.6170 2.00000 54 -12.5609 2.00000 55 -11.9171 2.00000 56 -11.8218 2.00000 57 -11.7431 2.00000 58 -11.7152 2.00000 59 -11.5138 2.00000 60 -11.3408 2.00000 61 -11.2353 2.00000 62 -11.1466 2.00000 63 -11.1045 2.00000 64 -11.0895 2.00000 65 -10.9210 2.00000 66 -10.8997 2.00000 67 -10.8397 2.00000 68 -10.7179 2.00000 69 -10.5641 2.00000 70 -10.4031 2.00000 71 -10.3767 2.00000 72 -10.2510 2.00000 73 -10.2297 2.00000 74 -10.2273 2.00000 75 -10.1985 2.00000 76 -10.1922 2.00000 77 -10.0494 2.00000 78 -10.0305 2.00000 79 -9.8221 2.00000 80 -9.8066 2.00000 81 -9.7840 2.00000 82 -9.7453 2.00000 83 -9.4328 2.00000 84 -9.2972 2.00000 85 -9.1608 2.00000 86 -9.0761 2.00000 87 -8.7826 2.00000 88 -8.7728 2.00000 89 -8.6687 2.00000 90 -8.5892 2.00000 91 -8.4136 2.00000 92 -8.4012 2.00000 93 -8.3613 2.00000 94 -8.3541 2.00000 95 -8.2904 2.00000 96 -8.2777 2.00000 97 -8.2009 2.00000 98 -8.1856 2.00000 99 -8.1430 2.00000 100 -8.1295 2.00000 101 -8.0715 2.00000 102 -8.0199 2.00000 103 -7.9984 2.00000 104 -7.9089 2.00000 105 -7.8912 2.00000 106 -7.8451 2.00000 107 -7.8239 2.00000 108 -7.7622 2.00000 109 -7.6997 2.00000 110 -7.6781 2.00000 111 -7.6676 2.00000 112 -7.6655 2.00000 113 -7.5767 2.00000 114 -7.5387 2.00000 115 -7.4418 2.00000 116 -7.2882 2.00000 117 -7.0932 2.00000 118 -6.9985 2.00000 119 -6.9863 2.00000 120 -6.8365 2.00000 121 -6.8178 2.00000 122 -6.7687 2.00000 123 -6.6419 2.00000 124 -6.5089 2.00000 125 -6.4765 2.00000 126 -6.4371 2.00000 127 -6.4204 2.00000 128 -6.3665 2.00000 129 -6.2641 2.00000 130 -6.2508 2.00000 131 -6.1466 2.00000 132 -6.1345 2.00000 133 -5.5628 2.00000 134 -5.4698 2.00000 135 -5.3224 2.00000 136 -5.2362 2.00000 137 -5.1388 2.00000 138 -5.1338 2.00000 139 -4.9660 2.00000 140 -4.8591 2.00000 141 -4.6848 2.00000 142 -4.6814 2.00000 143 -4.5716 2.00000 144 -4.5543 2.00000 145 -4.4776 2.00000 146 -4.3579 2.00000 147 -4.2003 2.00000 148 -4.1943 2.00000 149 -4.1387 2.00000 150 -4.1247 2.00000 151 -4.1007 2.00000 152 -3.9873 2.00000 153 -3.6996 2.00000 154 -3.6507 2.00000 155 -2.7257 2.00000 156 -2.7194 2.00000 157 -2.6305 2.00000 158 -2.5319 2.00000 159 -2.3977 2.00000 160 -2.3653 2.00000 161 -0.5884 0.00000 162 -0.5434 0.00000 163 0.3846 0.00000 164 0.5351 0.00000 165 1.1060 0.00000 166 1.1644 0.00000 167 1.7543 0.00000 168 1.9091 0.00000 169 2.0583 0.00000 170 2.1274 0.00000 171 2.2157 0.00000 172 2.3712 0.00000 173 2.5081 0.00000 174 2.5685 0.00000 175 2.7536 0.00000 176 2.7980 0.00000 177 2.9195 0.00000 178 2.9630 0.00000 179 3.0721 0.00000 180 3.1388 0.00000 181 3.1781 0.00000 182 3.2043 0.00000 183 3.3672 0.00000 184 3.3708 0.00000 185 3.4732 0.00000 186 3.5765 0.00000 187 3.5984 0.00000 188 3.6770 0.00000 189 3.7166 0.00000 190 3.7742 0.00000 191 3.9607 0.00000 192 4.0255 0.00000 193 4.1601 0.00000 194 4.2037 0.00000 195 4.2862 0.00000 196 4.3973 0.00000 197 4.5207 0.00000 198 4.5454 0.00000 199 4.6825 0.00000 200 4.6858 0.00000 201 4.8041 0.00000 202 4.8272 0.00000 203 4.8384 0.00000 204 4.8749 0.00000 205 4.9612 0.00000 206 5.0557 0.00000 207 5.0863 0.00000 208 5.1377 0.00000 209 5.2458 0.00000 210 5.3460 0.00000 211 5.4090 0.00000 212 5.4525 0.00000 213 5.5181 0.00000 214 5.5376 0.00000 215 5.5647 0.00000 216 5.5740 0.00000 217 5.6689 0.00000 218 5.7224 0.00000 219 5.7614 0.00000 220 5.8016 0.00000 221 5.8187 0.00000 222 5.8926 0.00000 223 5.9173 0.00000 224 5.9717 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.977 -0.002 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.002 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.344 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.003 10.344 -0.001 -0.001 14.566 -0.001 -0.002 0.005 0.020 -0.001 10.344 0.002 -0.001 14.567 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.002 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.000 0.001 0.007 -0.001 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.042 0.003 -0.033 0.029 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.023 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.003 -0.000 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.005 -0.011 -0.033 0.001 0.006 0.098 -0.014 -0.001 -0.011 0.002 -0.005 -0.002 -0.000 0.014 -0.006 0.029 -0.002 0.000 -0.014 0.112 -0.000 0.002 -0.012 -0.007 -0.004 0.005 -0.013 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.001 -0.000 0.002 -0.005 -0.007 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.004 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.023 0.001 -0.005 0.014 -0.013 0.000 -0.002 0.002 0.011 0.004 -0.003 0.044 -0.013 0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288226 Edisp (eV): -5.43938 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81750.46143 82257.36667-88832.43108 -362.41772 241.27867 466.24618 Hartree 86489.87884 86879.38647-80976.02309 -229.63660 98.77820 285.18264 E(xc) -1471.32412 -1470.66017 -1473.78492 -0.60634 0.71885 1.38565 Local ************************165445.15193 577.87635 -297.76807 -719.70881 n-local -842.36826 -834.72679 -859.50279 -1.88378 -2.62700 0.98206 augment 207.40125 208.39968 219.87974 0.85177 -2.80383 -1.85677 Kinetic 6076.35289 6078.43860 6268.12479 14.38106 -37.06491 -31.71124 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83480 -6.81612 -5.95272 0.14888 -0.13538 0.03828 ------------------------------------------------------------------------------------- Total 4.82620 2.78999 -1.79948 -1.28639 0.37654 0.55800 in kB 4.16599 2.40832 -1.55332 -1.11042 0.32503 0.48166 external pressure = 1.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.604E+01 -.138E+01 0.150E+03 -.503E+01 0.152E+01 -.151E+03 -.106E+01 -.127E+00 0.110E+01 -.640E-06 -.100E-03 0.191E-02 0.604E+01 -.138E+01 0.150E+03 -.503E+01 0.152E+01 -.151E+03 -.106E+01 -.127E+00 0.110E+01 -.640E-06 -.100E-03 0.191E-02 -.590E+01 0.167E+01 -.290E+03 0.571E+01 -.218E+01 0.289E+03 0.194E+00 0.540E+00 0.115E+01 0.357E-04 -.480E-04 -.109E-02 -.590E+01 0.167E+01 -.290E+03 0.571E+01 -.218E+01 0.289E+03 0.194E+00 0.540E+00 0.115E+01 0.357E-04 -.480E-04 -.109E-02 -.282E+01 -.224E+01 -.298E+03 0.236E+01 0.406E+01 0.292E+03 0.492E+00 -.170E+01 0.589E+01 -.422E-04 -.785E-03 0.928E-03 -.426E+01 0.671E+01 0.996E+03 0.276E+01 -.794E+01 -.100E+04 0.144E+01 0.137E+01 0.422E+01 0.832E-04 -.598E-03 0.254E-02 -.282E+01 -.224E+01 -.298E+03 0.236E+01 0.406E+01 0.292E+03 0.492E+00 -.170E+01 0.589E+01 -.422E-04 -.785E-03 0.928E-03 -.426E+01 0.671E+01 0.996E+03 0.276E+01 -.794E+01 -.100E+04 0.144E+01 0.137E+01 0.422E+01 0.832E-04 -.598E-03 0.254E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.216E+03 -.361E+02 0.224E+02 0.766E+01 0.195E-03 -.321E-03 0.180E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.271E+02 0.473E-02 -.641E-02 0.246E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.142E+03 0.216E+03 -.361E+02 0.224E+02 0.766E+01 0.195E-03 -.321E-03 0.180E-02 0.204E+03 -.117E+03 0.123E+04 -.238E+03 0.140E+03 -.125E+04 0.342E+02 -.229E+02 0.271E+02 0.473E-02 -.641E-02 0.246E-02 0.751E+01 -.826E+02 -.880E+03 -.804E+01 0.926E+02 0.911E+03 0.519E+00 -.994E+01 -.303E+02 -.592E-03 0.403E-03 -.429E-03 -.262E+02 0.238E+03 0.122E+04 0.314E+02 -.281E+03 -.125E+04 -.516E+01 0.424E+02 0.266E+02 0.320E-02 0.421E-02 0.871E-02 0.751E+01 -.826E+02 -.880E+03 -.804E+01 0.926E+02 0.911E+03 0.519E+00 -.994E+01 -.303E+02 -.592E-03 0.403E-03 -.429E-03 -.262E+02 0.238E+03 0.122E+04 0.314E+02 -.281E+03 -.125E+04 -.516E+01 0.424E+02 0.266E+02 0.320E-02 0.421E-02 0.871E-02 -.194E+02 -.211E+03 0.851E+01 0.233E+02 0.252E+03 -.377E+02 -.392E+01 -.418E+02 0.292E+02 0.939E-03 0.352E-02 0.723E-03 0.812E+02 0.797E+02 0.448E+03 -.908E+02 -.908E+02 -.417E+03 0.956E+01 0.111E+02 -.316E+02 0.310E-02 0.154E-02 -.104E-02 -.194E+02 -.211E+03 0.851E+01 0.233E+02 0.252E+03 -.377E+02 -.392E+01 -.418E+02 0.292E+02 0.939E-03 0.352E-02 0.723E-03 0.812E+02 0.797E+02 0.448E+03 -.908E+02 -.908E+02 -.417E+03 0.956E+01 0.111E+02 -.316E+02 0.310E-02 0.154E-02 -.104E-02 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.177E+03 0.347E+02 0.252E+02 0.128E+02 0.665E-03 0.988E-03 -.148E-03 -.229E+03 -.116E+03 0.104E+04 0.262E+03 0.138E+03 -.105E+04 -.335E+02 -.220E+02 0.788E+01 -.330E-02 -.510E-02 0.355E-02 0.173E+03 0.135E+03 -.190E+03 -.207E+03 -.160E+03 0.177E+03 0.347E+02 0.252E+02 0.128E+02 0.665E-03 0.988E-03 -.148E-03 -.229E+03 -.116E+03 0.104E+04 0.262E+03 0.138E+03 -.105E+04 -.335E+02 -.220E+02 0.788E+01 -.330E-02 -.510E-02 0.355E-02 -.233E+01 -.184E+02 0.186E+03 -.133E+02 0.922E+01 -.219E+03 0.156E+02 0.911E+01 0.337E+02 -.772E-03 -.862E-03 0.508E-02 0.243E+02 0.119E+02 0.643E+03 -.233E+02 -.133E+02 -.611E+03 -.105E+01 0.150E+01 -.315E+02 0.351E-02 -.964E-03 -.779E-03 -.233E+01 -.184E+02 0.186E+03 -.133E+02 0.922E+01 -.219E+03 0.156E+02 0.911E+01 0.337E+02 -.772E-03 -.862E-03 0.508E-02 0.243E+02 0.119E+02 0.643E+03 -.233E+02 -.133E+02 -.611E+03 -.105E+01 0.150E+01 -.315E+02 0.351E-02 -.964E-03 -.779E-03 -.284E+02 0.582E+02 0.118E+03 0.574E+02 -.813E+02 -.983E+02 -.290E+02 0.230E+02 -.199E+02 0.157E-03 -.105E-02 0.364E-02 0.506E+02 -.502E+02 0.785E+03 -.773E+02 0.603E+02 -.778E+03 0.267E+02 -.100E+02 -.634E+01 0.110E-02 -.435E-03 0.279E-02 -.284E+02 0.582E+02 0.118E+03 0.574E+02 -.813E+02 -.983E+02 -.290E+02 0.230E+02 -.199E+02 0.157E-03 -.105E-02 0.364E-02 0.506E+02 -.502E+02 0.785E+03 -.773E+02 0.603E+02 -.778E+03 0.267E+02 -.100E+02 -.634E+01 0.110E-02 -.435E-03 0.279E-02 0.523E+02 -.293E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.114E+02 -.282E+02 -.507E-03 0.251E-02 0.654E-02 -.475E+02 -.167E+02 0.497E+03 0.337E+02 0.432E+01 -.469E+03 0.138E+02 0.124E+02 -.280E+02 0.428E-02 0.182E-02 0.619E-02 0.523E+02 -.293E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.114E+02 -.282E+02 -.507E-03 0.251E-02 0.654E-02 -.475E+02 -.167E+02 0.497E+03 0.337E+02 0.432E+01 -.469E+03 0.138E+02 0.124E+02 -.280E+02 0.428E-02 0.182E-02 0.619E-02 -.631E+01 0.472E+00 -.811E+03 -.111E+02 0.225E+01 0.839E+03 0.175E+02 -.267E+01 -.279E+02 -.310E-03 -.557E-03 0.942E-04 0.489E+02 -.104E+02 -.110E+04 -.671E+02 0.256E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.107E-02 0.362E-03 -.328E-02 -.631E+01 0.472E+00 -.811E+03 -.111E+02 0.225E+01 0.839E+03 0.175E+02 -.267E+01 -.279E+02 -.310E-03 -.557E-03 0.942E-04 0.489E+02 -.104E+02 -.110E+04 -.671E+02 0.256E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.107E-02 0.362E-03 -.328E-02 -.146E+01 -.306E+01 -.740E+03 0.191E+02 0.629E+01 0.767E+03 -.176E+02 -.314E+01 -.268E+02 -.207E-02 -.169E-02 -.972E-03 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.617E+01 0.113E+04 -.205E+02 -.201E+02 -.258E+02 -.230E-02 0.107E-02 -.481E-02 -.146E+01 -.306E+01 -.740E+03 0.191E+02 0.629E+01 0.767E+03 -.176E+02 -.314E+01 -.268E+02 -.207E-02 -.169E-02 -.972E-03 -.353E+02 0.138E+02 -.110E+04 0.558E+02 0.617E+01 0.113E+04 -.205E+02 -.201E+02 -.258E+02 -.230E-02 0.107E-02 -.481E-02 -.588E+02 -.535E-01 -.114E+04 0.978E+02 -.139E+02 0.113E+04 -.391E+02 0.141E+02 0.949E+01 -.101E-02 0.431E-03 -.686E-02 0.740E+01 -.752E+01 -.415E+03 -.624E+01 0.209E+02 0.442E+03 -.114E+01 -.134E+02 -.264E+02 -.161E-02 -.391E-04 0.464E-03 -.588E+02 -.535E-01 -.114E+04 0.978E+02 -.139E+02 0.113E+04 -.391E+02 0.141E+02 0.949E+01 -.101E-02 0.431E-03 -.686E-02 0.740E+01 -.752E+01 -.415E+03 -.624E+01 0.209E+02 0.442E+03 -.114E+01 -.134E+02 -.264E+02 -.161E-02 -.391E-04 0.464E-03 0.692E+01 -.590E+02 -.212E+02 -.856E+01 0.659E+02 0.258E+02 0.164E+01 -.685E+01 -.455E+01 0.997E-05 -.405E-04 0.704E-03 -.447E+01 0.212E+02 0.173E+03 0.694E+01 -.253E+02 -.177E+03 -.247E+01 0.402E+01 0.423E+01 0.474E-04 0.758E-04 0.554E-03 0.692E+01 -.590E+02 -.212E+02 -.856E+01 0.659E+02 0.258E+02 0.164E+01 -.685E+01 -.455E+01 0.997E-05 -.405E-04 0.704E-03 -.447E+01 0.212E+02 0.173E+03 0.694E+01 -.253E+02 -.177E+03 -.247E+01 0.402E+01 0.423E+01 0.474E-04 0.758E-04 0.554E-03 -.478E+02 0.255E+02 -.762E+01 0.539E+02 -.297E+02 0.111E+02 -.607E+01 0.424E+01 -.346E+01 -.508E-04 -.655E-05 0.721E-03 0.270E+02 -.130E+02 0.173E+03 -.309E+02 0.167E+02 -.178E+03 0.390E+01 -.355E+01 0.439E+01 0.823E-04 0.160E-03 0.397E-03 -.478E+02 0.255E+02 -.762E+01 0.539E+02 -.297E+02 0.111E+02 -.607E+01 0.424E+01 -.346E+01 -.508E-04 -.655E-05 0.721E-03 0.270E+02 -.130E+02 0.173E+03 -.309E+02 0.167E+02 -.178E+03 0.390E+01 -.355E+01 0.439E+01 0.823E-04 0.160E-03 0.397E-03 0.556E+02 0.325E+02 0.872E+02 -.612E+02 -.352E+02 -.924E+02 0.566E+01 0.267E+01 0.528E+01 0.745E-04 -.786E-04 0.100E-02 -.361E+02 -.232E+02 0.111E+03 0.424E+02 0.271E+02 -.110E+03 -.629E+01 -.393E+01 -.101E+01 0.120E-03 0.559E-04 0.590E-03 0.556E+02 0.325E+02 0.872E+02 -.612E+02 -.352E+02 -.924E+02 0.566E+01 0.267E+01 0.528E+01 0.745E-04 -.786E-04 0.100E-02 -.361E+02 -.232E+02 0.111E+03 0.424E+02 0.271E+02 -.110E+03 -.629E+01 -.393E+01 -.101E+01 0.120E-03 0.559E-04 0.590E-03 0.183E+02 -.619E+02 0.376E+01 -.203E+02 0.698E+02 -.228E+01 0.204E+01 -.783E+01 -.145E+01 -.439E-04 0.917E-04 0.882E-03 -.135E+02 0.291E+02 0.192E+03 0.147E+02 -.352E+02 -.196E+03 -.114E+01 0.606E+01 0.436E+01 -.165E-04 -.748E-05 0.512E-03 0.183E+02 -.619E+02 0.376E+01 -.203E+02 0.698E+02 -.228E+01 0.204E+01 -.783E+01 -.145E+01 -.439E-04 0.917E-04 0.882E-03 -.135E+02 0.291E+02 0.192E+03 0.147E+02 -.352E+02 -.196E+03 -.114E+01 0.606E+01 0.436E+01 -.165E-04 -.748E-05 0.512E-03 -.724E+02 -.110E+02 0.656E+02 0.801E+02 0.114E+02 -.678E+02 -.770E+01 -.439E+00 0.225E+01 -.170E-03 0.114E-03 0.105E-02 0.170E+01 -.591E+01 0.158E+03 -.508E+01 0.652E+01 -.163E+03 0.336E+01 -.623E+00 0.470E+01 -.103E-03 -.169E-04 0.551E-03 -.724E+02 -.110E+02 0.656E+02 0.801E+02 0.114E+02 -.678E+02 -.770E+01 -.439E+00 0.225E+01 -.170E-03 0.114E-03 0.105E-02 0.170E+01 -.591E+01 0.158E+03 -.508E+01 0.652E+01 -.163E+03 0.336E+01 -.623E+00 0.470E+01 -.103E-03 -.169E-04 0.551E-03 0.262E+02 0.236E+02 0.773E+02 -.283E+02 -.273E+02 -.807E+02 0.202E+01 0.368E+01 0.347E+01 -.188E-04 0.220E-03 0.979E-03 -.603E+02 -.323E+02 0.114E+03 0.673E+02 0.360E+02 -.116E+03 -.696E+01 -.360E+01 0.187E+01 0.418E-04 -.369E-04 0.954E-03 0.262E+02 0.236E+02 0.773E+02 -.283E+02 -.273E+02 -.807E+02 0.202E+01 0.368E+01 0.347E+01 -.188E-04 0.220E-03 0.979E-03 -.603E+02 -.323E+02 0.114E+03 0.673E+02 0.360E+02 -.116E+03 -.696E+01 -.360E+01 0.187E+01 0.418E-04 -.369E-04 0.954E-03 -.564E-01 -.187E+02 -.532E+02 -.924E+00 0.228E+02 0.479E+02 0.978E+00 -.415E+01 0.528E+01 -.572E-04 0.395E-04 -.135E-03 0.233E+02 0.588E+02 -.136E+03 -.241E+02 -.656E+02 0.133E+03 0.797E+00 0.685E+01 0.327E+01 -.630E-04 0.236E-04 -.486E-03 -.564E-01 -.187E+02 -.532E+02 -.924E+00 0.228E+02 0.479E+02 0.978E+00 -.415E+01 0.528E+01 -.572E-04 0.395E-04 -.135E-03 0.233E+02 0.588E+02 -.136E+03 -.241E+02 -.656E+02 0.133E+03 0.797E+00 0.685E+01 0.327E+01 -.630E-04 0.236E-04 -.486E-03 -.496E+02 0.168E+02 -.109E+03 0.558E+02 -.210E+02 0.107E+03 -.614E+01 0.419E+01 0.164E+01 -.625E-04 0.148E-04 -.172E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.602E+01 -.237E+01 0.316E+01 0.239E-04 0.634E-04 -.500E-03 -.496E+02 0.168E+02 -.109E+03 0.558E+02 -.210E+02 0.107E+03 -.614E+01 0.419E+01 0.164E+01 -.625E-04 0.148E-04 -.172E-03 -.445E+02 -.205E+02 -.148E+03 0.505E+02 0.229E+02 0.145E+03 -.602E+01 -.237E+01 0.316E+01 0.239E-04 0.634E-04 -.500E-03 0.487E+02 0.153E+02 -.103E+03 -.549E+02 -.195E+02 0.102E+03 0.622E+01 0.417E+01 0.130E+01 -.953E-05 -.752E-04 -.186E-03 0.502E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.632E+01 -.203E+01 0.344E+01 -.559E-04 0.757E-04 -.592E-03 0.487E+02 0.153E+02 -.103E+03 -.549E+02 -.195E+02 0.102E+03 0.622E+01 0.417E+01 0.130E+01 -.953E-05 -.752E-04 -.186E-03 0.502E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.632E+01 -.203E+01 0.344E+01 -.559E-04 0.757E-04 -.592E-03 -.293E+01 -.147E+02 -.372E+02 0.414E+01 0.185E+02 0.316E+02 -.119E+01 -.384E+01 0.556E+01 0.103E-04 0.132E-05 -.248E-03 -.147E+02 0.700E+02 -.165E+03 0.150E+02 -.777E+02 0.163E+03 -.345E+00 0.769E+01 0.158E+01 -.678E-04 -.118E-03 -.703E-03 -.293E+01 -.147E+02 -.372E+02 0.414E+01 0.185E+02 0.316E+02 -.119E+01 -.384E+01 0.556E+01 0.103E-04 0.132E-05 -.248E-03 -.147E+02 0.700E+02 -.165E+03 0.150E+02 -.777E+02 0.163E+03 -.345E+00 0.769E+01 0.158E+01 -.678E-04 -.118E-03 -.703E-03 0.232E+02 -.732E+02 -.182E+03 -.260E+02 0.807E+02 0.181E+03 0.278E+01 -.764E+01 0.127E+01 -.777E-04 0.805E-04 -.827E-03 0.401E+02 0.978E+01 -.812E+00 -.467E+02 -.112E+02 -.366E+01 0.662E+01 0.141E+01 0.444E+01 0.266E-05 0.466E-04 0.205E-03 0.232E+02 -.732E+02 -.182E+03 -.260E+02 0.807E+02 0.181E+03 0.278E+01 -.764E+01 0.127E+01 -.777E-04 0.805E-04 -.827E-03 0.401E+02 0.978E+01 -.812E+00 -.467E+02 -.112E+02 -.366E+01 0.662E+01 0.141E+01 0.444E+01 0.266E-05 0.466E-04 0.205E-03 0.559E+02 0.346E+02 -.239E+03 -.614E+02 -.386E+02 0.243E+03 0.559E+01 0.394E+01 -.481E+01 -.123E-03 -.565E-04 -.712E-03 -.325E+02 0.184E+02 -.105E+02 0.387E+02 -.208E+02 0.656E+01 -.629E+01 0.246E+01 0.385E+01 -.540E-04 0.146E-04 0.112E-03 0.559E+02 0.346E+02 -.239E+03 -.614E+02 -.386E+02 0.243E+03 0.559E+01 0.394E+01 -.481E+01 -.123E-03 -.565E-04 -.712E-03 -.325E+02 0.184E+02 -.105E+02 0.387E+02 -.208E+02 0.656E+01 -.629E+01 0.246E+01 0.385E+01 -.540E-04 0.146E-04 0.112E-03 ----------------------------------------------------------------------------------------------- -.837E+01 0.138E+02 0.195E+03 -.220E-12 0.394E-12 0.351E-11 0.835E+01 -.138E+02 -.195E+03 0.157E-01 -.293E-02 0.653E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02537 -0.19446 15.18718 -0.028902 0.014442 -0.060169 3.57986 4.75583 15.18718 -0.028902 0.014442 -0.060169 6.75428 9.18448 21.23156 -0.020259 0.026203 -0.001361 3.14905 4.23418 21.23156 -0.020259 0.026203 -0.001361 3.16204 8.15616 18.99057 0.037969 0.117625 -0.040211 4.11626 1.39685 12.85327 -0.055417 0.140226 -0.038903 6.76727 3.20586 18.99057 0.037969 0.117625 -0.040211 0.51102 6.34715 12.85327 -0.055417 0.140226 -0.038903 0.79459 2.38747 18.86656 0.005225 0.000167 0.027913 6.64935 7.14132 12.23723 0.044164 -0.144395 0.035022 4.39982 7.33777 18.86656 0.005225 0.000167 0.027913 3.04411 2.19103 12.23723 0.044164 -0.144395 0.035022 3.12328 8.65151 20.48485 -0.007735 0.027076 0.011662 4.33974 0.09444 12.23196 0.064616 -0.119543 -0.053756 6.72851 3.70121 20.48485 -0.007735 0.027076 0.011662 0.73451 5.04474 12.23196 0.064616 -0.119543 -0.053756 3.18651 9.34627 18.16892 -0.002024 -0.056936 0.085763 3.71109 1.10678 14.32738 0.020155 -0.062379 0.023877 6.79174 4.39598 18.16892 -0.002024 -0.056936 0.085763 0.10586 6.05707 14.32738 0.020155 -0.062379 0.023877 1.97845 7.29333 18.77987 -0.016981 -0.003178 0.010102 5.37805 2.21986 12.89632 -0.008842 -0.068406 0.011006 5.58368 2.34304 18.77987 -0.016981 -0.003178 0.010102 1.77281 7.17016 12.89632 -0.008842 -0.068406 0.011006 1.28222 0.62900 16.63171 -0.026374 -0.030389 -0.007143 5.71130 8.66821 14.07497 -0.025005 0.090291 0.034019 4.88745 5.57930 16.63171 -0.026374 -0.030389 -0.007143 2.10606 3.71792 14.07497 -0.025005 0.090291 0.034019 1.91381 4.94021 16.52848 -0.041429 -0.010845 -0.048186 5.05102 4.65641 13.87018 -0.002980 0.043248 0.025711 5.51905 -0.01009 16.52848 -0.041429 -0.010845 -0.048186 1.44579 9.60671 13.87018 -0.002980 0.043248 0.025711 0.72424 7.82321 16.00380 -0.035476 0.023783 -0.001229 6.94414 1.88460 14.83261 -0.023979 0.003662 0.044056 4.32947 2.87292 16.00380 -0.035476 0.023783 -0.001229 3.33891 6.83490 14.83261 -0.023979 0.003662 0.044056 1.11916 0.60717 20.75699 0.008433 0.035769 0.028955 1.04204 7.81985 21.91032 -0.012206 -0.035173 -0.014493 4.72439 5.55746 20.75699 0.008433 0.035769 0.028955 4.64727 2.86956 21.91032 -0.012206 -0.035173 -0.014493 1.55765 5.47940 20.56121 0.002117 0.084003 -0.021852 1.63187 3.01950 22.04201 -0.027611 -0.067512 -0.065119 5.16289 0.52911 20.56121 0.002117 0.084003 -0.021852 5.23711 7.96980 22.04201 -0.027611 -0.067512 -0.065119 2.86496 5.34521 23.06544 -0.059360 0.097662 0.010637 3.22240 3.39833 19.40132 0.026269 -0.021135 -0.017307 6.47019 0.39491 23.06544 -0.059360 0.097662 0.010637 6.82764 8.34863 19.40132 0.026269 -0.021135 -0.017307 1.10731 1.41536 17.17613 -0.029125 -0.001374 -0.027758 6.11884 8.02221 13.39225 0.007457 -0.036661 -0.032376 4.71255 6.36565 17.17613 -0.029125 -0.001374 -0.027758 2.51361 3.07192 13.39225 0.007457 -0.036661 -0.032376 2.00640 0.13639 17.06757 -0.038750 0.017836 0.027716 5.14120 9.20205 13.42833 0.036132 0.058620 0.021832 5.61164 5.08669 17.06757 -0.038750 0.017836 0.027716 1.53596 4.25176 13.42833 0.036132 0.058620 0.021832 1.22361 4.63572 15.89831 0.004211 0.028474 -0.006260 5.89643 5.16551 13.99791 0.000451 -0.011710 0.006040 4.82884 9.58601 15.89831 0.004211 0.028474 -0.006260 2.29119 0.21521 13.99791 0.000451 -0.011710 0.006040 1.66041 5.87268 16.68976 0.017199 0.040060 0.005255 5.21751 3.85288 13.30713 0.024772 -0.013018 -0.037847 5.26564 0.92238 16.68976 0.017199 0.040060 0.005255 1.61227 8.80317 13.30713 0.024772 -0.013018 -0.037847 1.66587 7.87365 15.72335 -0.007197 0.016312 0.006669 6.34479 2.00239 13.99411 -0.036204 -0.016944 -0.012177 5.27111 2.92336 15.72335 -0.007197 0.016312 0.006669 2.73955 6.95269 13.99411 -0.036204 -0.016944 -0.012177 0.37198 7.11406 15.31546 -0.002574 0.000881 0.011441 0.58092 2.32383 14.59430 0.053345 0.051982 -0.012502 3.97721 2.16377 15.31546 -0.002574 0.000881 0.011441 4.18615 7.27412 14.59430 0.053345 0.051982 -0.012502 0.97903 1.22680 19.96364 -0.012418 -0.040877 0.011614 0.94517 6.93163 21.47284 -0.000474 0.016946 0.037089 4.58426 6.17710 19.96364 -0.012418 -0.040877 0.011614 4.55040 1.98134 21.47284 -0.000474 0.016946 0.037089 1.91824 0.06082 20.53096 0.005509 -0.027688 0.015575 1.87763 8.14023 21.45395 -0.015580 -0.000438 0.016782 5.52347 5.01111 20.53096 0.005509 -0.027688 0.015575 5.48287 3.18993 21.45395 -0.015580 -0.000438 0.016782 0.74825 4.93368 20.38012 -0.014691 -0.012134 -0.004139 0.79103 3.27977 21.57129 0.018571 -0.038473 -0.038912 4.35349 -0.01661 20.38012 -0.014691 -0.012134 -0.004139 4.39627 8.23006 21.57129 0.018571 -0.038473 -0.038912 1.72555 6.04957 19.73963 0.026957 -0.014340 0.029134 1.66969 2.05370 21.83006 0.001468 0.014601 -0.000587 5.33078 1.09928 19.73963 0.026957 -0.014340 0.029134 5.27493 7.00399 21.83006 0.001468 0.014601 -0.000587 2.51353 6.24827 22.92030 0.042563 -0.075931 0.039191 2.42365 3.22099 18.85622 -0.006824 -0.000853 0.002721 6.11877 1.29798 22.92030 0.042563 -0.075931 0.039191 6.02889 8.17128 18.85622 -0.006824 -0.000853 0.002721 -1.41049 -0.04390 23.62258 0.136782 -0.068115 -0.020471 0.41595 8.02960 18.90958 -0.025948 0.028578 -0.017023 2.19475 4.90640 23.62258 0.136782 -0.068115 -0.020471 4.02118 3.07931 18.90958 -0.025948 0.028578 -0.017023 ----------------------------------------------------------------------------------- total drift: -0.001347 -0.007873 0.008864 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9798431110 eV energy without entropy= -504.9798431110 energy(sigma->0) = -504.97984311 d Force = 0.6134468E-03[ 0.414E-04, 0.119E-02] d Energy = 0.6281358E-03-0.147E-04 d Force =-0.5976621E+01[-0.598E+01,-0.598E+01] d Ewald =-0.5976621E+01 0.807E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1518009E-03 (-0.2865036E+00) number of electron 319.9999996 magnetization augmentation part 24.2931129 magnetization free energy = -0.499540609675E+03 energy without entropy= -0.499540609675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6462197E-02 (-0.7435543E-02) number of electron 319.9999996 magnetization augmentation part 24.2893440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.499547071872E+03 energy without entropy= -0.499547071872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6526866E-03 (-0.2011153E-03) number of electron 319.9999996 magnetization augmentation part 24.2913536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 0.9412 2.0349 free energy = -0.499546419185E+03 energy without entropy= -0.499546419185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9078499E-04 (-0.1450429E-03) number of electron 319.9999996 magnetization augmentation part 24.2928362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.1681 0.9267 0.9267 free energy = -0.499546328400E+03 energy without entropy= -0.499546328400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1702927E-04 (-0.2251088E-04) number of electron 319.9999996 magnetization augmentation part 24.2922534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.4944 0.9059 1.1115 1.1115 free energy = -0.499546311371E+03 energy without entropy= -0.499546311371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 471( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2584857E-05 (-0.4111944E-05) number of electron 319.9999996 magnetization augmentation part 24.2922534 magnetization free energy = -0.499546313956E+03 energy without entropy= -0.499546313956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6725 2 -41.6725 3 -44.7786 4 -44.7786 5-100.1486 6 -96.4475 7-100.1486 8 -96.4475 9 -79.9055 10 -75.9695 11 -79.9055 12 -75.9695 13 -80.2555 14 -75.9266 15 -80.2555 16 -75.9266 17 -79.4864 18 -76.4366 19 -79.4864 20 -76.4366 21 -79.8481 22 -76.3068 23 -79.8481 24 -76.3068 25 -78.4816 26 -76.9514 27 -78.4816 28 -76.9514 29 -78.5771 30 -76.8467 31 -78.5771 32 -76.8467 33 -77.5658 34 -77.3842 35 -77.5658 36 -77.3842 37 -80.8243 38 -80.7586 39 -80.8243 40 -80.7586 41 -80.7417 42 -80.7941 43 -80.7417 44 -80.7941 45 -81.4008 46 -80.0093 47 -81.4008 48 -80.0093 49 -42.4807 50 -39.7733 51 -42.4807 52 -39.7733 53 -42.2219 54 -39.9119 55 -42.2219 56 -39.9119 57 -42.1328 58 -40.1951 59 -42.1328 60 -40.1951 61 -42.2823 62 -40.0937 63 -42.2823 64 -40.0937 65 -41.5220 66 -39.8865 67 -41.5220 68 -39.8865 69 -40.0329 70 -41.0926 71 -40.0329 72 -41.0926 73 -43.6557 74 -44.2549 75 -43.6557 76 -44.2549 77 -44.2625 78 -44.0683 79 -44.2625 80 -44.0683 81 -44.1955 82 -44.1932 83 -44.1955 84 -44.1932 85 -43.5751 86 -44.3162 87 -43.5751 88 -44.3162 89 -45.1188 90 -43.4537 91 -45.1188 92 -43.4537 93 -45.1981 94 -43.2880 95 -45.1981 96 -43.2880 E-fermi : -2.1009 XC(G=0): -4.2113 alpha+bet : -3.1374 Fermi energy: -2.1009491364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6074 2.00000 2 -28.5890 2.00000 3 -26.1328 2.00000 4 -26.1045 2.00000 5 -25.7560 2.00000 6 -25.6752 2.00000 7 -25.5923 2.00000 8 -25.5223 2.00000 9 -25.5130 2.00000 10 -25.3028 2.00000 11 -25.1643 2.00000 12 -25.1363 2.00000 13 -24.9511 2.00000 14 -24.9269 2.00000 15 -24.7089 2.00000 16 -24.7058 2.00000 17 -24.4587 2.00000 18 -24.4449 2.00000 19 -24.4375 2.00000 20 -24.4053 2.00000 21 -24.2065 2.00000 22 -24.1128 2.00000 23 -23.3348 2.00000 24 -23.3130 2.00000 25 -23.2131 2.00000 26 -23.2104 2.00000 27 -22.2536 2.00000 28 -22.2473 2.00000 29 -21.9584 2.00000 30 -21.9580 2.00000 31 -21.6887 2.00000 32 -21.5560 2.00000 33 -21.5074 2.00000 34 -21.4337 2.00000 35 -20.8787 2.00000 36 -20.6879 2.00000 37 -20.6818 2.00000 38 -20.6147 2.00000 39 -20.5097 2.00000 40 -20.4667 2.00000 41 -14.9096 2.00000 42 -14.5500 2.00000 43 -13.9904 2.00000 44 -13.8684 2.00000 45 -13.8028 2.00000 46 -13.7731 2.00000 47 -13.5536 2.00000 48 -13.2869 2.00000 49 -12.9928 2.00000 50 -12.9297 2.00000 51 -12.8795 2.00000 52 -12.8701 2.00000 53 -12.6849 2.00000 54 -12.6766 2.00000 55 -12.0526 2.00000 56 -11.9130 2.00000 57 -11.8836 2.00000 58 -11.7041 2.00000 59 -11.6656 2.00000 60 -11.2921 2.00000 61 -11.1979 2.00000 62 -11.1657 2.00000 63 -11.1649 2.00000 64 -11.0017 2.00000 65 -10.9583 2.00000 66 -10.9226 2.00000 67 -10.7904 2.00000 68 -10.6809 2.00000 69 -10.5670 2.00000 70 -10.5501 2.00000 71 -10.4141 2.00000 72 -10.3952 2.00000 73 -10.3337 2.00000 74 -10.2346 2.00000 75 -10.2065 2.00000 76 -10.1036 2.00000 77 -10.0267 2.00000 78 -9.8683 2.00000 79 -9.8597 2.00000 80 -9.8567 2.00000 81 -9.7562 2.00000 82 -9.7284 2.00000 83 -9.4936 2.00000 84 -9.3649 2.00000 85 -9.1010 2.00000 86 -8.9235 2.00000 87 -8.8888 2.00000 88 -8.6836 2.00000 89 -8.5972 2.00000 90 -8.5459 2.00000 91 -8.5022 2.00000 92 -8.4623 2.00000 93 -8.4034 2.00000 94 -8.3837 2.00000 95 -8.3077 2.00000 96 -8.2779 2.00000 97 -8.2477 2.00000 98 -8.1628 2.00000 99 -8.0591 2.00000 100 -8.0468 2.00000 101 -8.0459 2.00000 102 -8.0010 2.00000 103 -7.9658 2.00000 104 -7.9252 2.00000 105 -7.8996 2.00000 106 -7.8937 2.00000 107 -7.8216 2.00000 108 -7.8060 2.00000 109 -7.7500 2.00000 110 -7.6767 2.00000 111 -7.6504 2.00000 112 -7.6300 2.00000 113 -7.5724 2.00000 114 -7.5102 2.00000 115 -7.3823 2.00000 116 -7.2637 2.00000 117 -7.1122 2.00000 118 -6.9665 2.00000 119 -6.9395 2.00000 120 -6.8205 2.00000 121 -6.8122 2.00000 122 -6.7664 2.00000 123 -6.6912 2.00000 124 -6.6772 2.00000 125 -6.4590 2.00000 126 -6.4588 2.00000 127 -6.3377 2.00000 128 -6.3114 2.00000 129 -6.2615 2.00000 130 -6.2513 2.00000 131 -6.1050 2.00000 132 -6.0546 2.00000 133 -5.5276 2.00000 134 -5.4558 2.00000 135 -5.3429 2.00000 136 -5.2524 2.00000 137 -5.2325 2.00000 138 -5.1241 2.00000 139 -5.0276 2.00000 140 -4.7821 2.00000 141 -4.7175 2.00000 142 -4.6885 2.00000 143 -4.5366 2.00000 144 -4.5148 2.00000 145 -4.4073 2.00000 146 -4.3922 2.00000 147 -4.2145 2.00000 148 -4.2087 2.00000 149 -4.1828 2.00000 150 -4.1287 2.00000 151 -4.0489 2.00000 152 -4.0450 2.00000 153 -3.7251 2.00000 154 -3.6444 2.00000 155 -2.7468 2.00000 156 -2.7100 2.00000 157 -2.6355 2.00000 158 -2.5294 2.00000 159 -2.3837 2.00000 160 -2.3696 2.00000 161 -1.3507 0.00000 162 0.0171 0.00000 163 0.2031 0.00000 164 0.5692 0.00000 165 1.1699 0.00000 166 1.4403 0.00000 167 1.8794 0.00000 168 1.8829 0.00000 169 1.9718 0.00000 170 2.0724 0.00000 171 2.1070 0.00000 172 2.3640 0.00000 173 2.4605 0.00000 174 2.5123 0.00000 175 2.6307 0.00000 176 2.7738 0.00000 177 2.8819 0.00000 178 2.8821 0.00000 179 2.9643 0.00000 180 3.0646 0.00000 181 3.1315 0.00000 182 3.2066 0.00000 183 3.2690 0.00000 184 3.3383 0.00000 185 3.4108 0.00000 186 3.5772 0.00000 187 3.6110 0.00000 188 3.8058 0.00000 189 3.8611 0.00000 190 3.8812 0.00000 191 3.9659 0.00000 192 4.0387 0.00000 193 4.0902 0.00000 194 4.1608 0.00000 195 4.2480 0.00000 196 4.2501 0.00000 197 4.3188 0.00000 198 4.4374 0.00000 199 4.4976 0.00000 200 4.5724 0.00000 201 4.8588 0.00000 202 4.9418 0.00000 203 5.0711 0.00000 204 5.1182 0.00000 205 5.1322 0.00000 206 5.1822 0.00000 207 5.2674 0.00000 208 5.3004 0.00000 209 5.3674 0.00000 210 5.3727 0.00000 211 5.3987 0.00000 212 5.4757 0.00000 213 5.4929 0.00000 214 5.5172 0.00000 215 5.6343 0.00000 216 5.6566 0.00000 217 5.6679 0.00000 218 5.7713 0.00000 219 5.7775 0.00000 220 5.7963 0.00000 221 5.8229 0.00000 222 5.9070 0.00000 223 6.0105 0.00000 224 6.0561 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6008 2.00000 2 -28.5915 2.00000 3 -26.1240 2.00000 4 -26.1098 2.00000 5 -25.7444 2.00000 6 -25.7073 2.00000 7 -25.5688 2.00000 8 -25.5305 2.00000 9 -25.4731 2.00000 10 -25.3638 2.00000 11 -25.1670 2.00000 12 -25.1522 2.00000 13 -24.9444 2.00000 14 -24.9323 2.00000 15 -24.7557 2.00000 16 -24.7460 2.00000 17 -24.5184 2.00000 18 -24.5016 2.00000 19 -24.3069 2.00000 20 -24.2868 2.00000 21 -24.1866 2.00000 22 -24.1212 2.00000 23 -23.3298 2.00000 24 -23.3188 2.00000 25 -23.2130 2.00000 26 -23.2117 2.00000 27 -22.2488 2.00000 28 -22.2460 2.00000 29 -21.9877 2.00000 30 -21.9848 2.00000 31 -21.6463 2.00000 32 -21.5572 2.00000 33 -21.4976 2.00000 34 -21.4370 2.00000 35 -20.8234 2.00000 36 -20.7273 2.00000 37 -20.6653 2.00000 38 -20.6301 2.00000 39 -20.5057 2.00000 40 -20.4863 2.00000 41 -14.8775 2.00000 42 -14.7124 2.00000 43 -13.9832 2.00000 44 -13.9116 2.00000 45 -13.8030 2.00000 46 -13.7855 2.00000 47 -13.4239 2.00000 48 -13.3272 2.00000 49 -13.1642 2.00000 50 -13.1544 2.00000 51 -12.8833 2.00000 52 -12.8603 2.00000 53 -12.6169 2.00000 54 -12.5583 2.00000 55 -11.9944 2.00000 56 -11.9824 2.00000 57 -11.6680 2.00000 58 -11.5748 2.00000 59 -11.5603 2.00000 60 -11.3454 2.00000 61 -11.1967 2.00000 62 -11.1698 2.00000 63 -11.1294 2.00000 64 -11.0441 2.00000 65 -10.9402 2.00000 66 -10.9314 2.00000 67 -10.8182 2.00000 68 -10.6871 2.00000 69 -10.5097 2.00000 70 -10.5072 2.00000 71 -10.3532 2.00000 72 -10.3190 2.00000 73 -10.2361 2.00000 74 -10.2006 2.00000 75 -10.2005 2.00000 76 -10.1616 2.00000 77 -10.1000 2.00000 78 -10.0340 2.00000 79 -9.8237 2.00000 80 -9.8046 2.00000 81 -9.7455 2.00000 82 -9.6941 2.00000 83 -9.4516 2.00000 84 -9.4062 2.00000 85 -9.0961 2.00000 86 -8.9955 2.00000 87 -8.8530 2.00000 88 -8.7336 2.00000 89 -8.6352 2.00000 90 -8.5685 2.00000 91 -8.4446 2.00000 92 -8.3989 2.00000 93 -8.3952 2.00000 94 -8.3593 2.00000 95 -8.2826 2.00000 96 -8.2687 2.00000 97 -8.2072 2.00000 98 -8.1562 2.00000 99 -8.1114 2.00000 100 -8.0990 2.00000 101 -8.0858 2.00000 102 -8.0412 2.00000 103 -8.0264 2.00000 104 -7.9986 2.00000 105 -7.9238 2.00000 106 -7.8479 2.00000 107 -7.8187 2.00000 108 -7.7445 2.00000 109 -7.7017 2.00000 110 -7.6947 2.00000 111 -7.6660 2.00000 112 -7.6416 2.00000 113 -7.5665 2.00000 114 -7.5572 2.00000 115 -7.4712 2.00000 116 -7.4258 2.00000 117 -7.0297 2.00000 118 -7.0009 2.00000 119 -6.8844 2.00000 120 -6.8265 2.00000 121 -6.8088 2.00000 122 -6.7707 2.00000 123 -6.6281 2.00000 124 -6.5976 2.00000 125 -6.4713 2.00000 126 -6.4561 2.00000 127 -6.3941 2.00000 128 -6.3243 2.00000 129 -6.2804 2.00000 130 -6.2596 2.00000 131 -6.1643 2.00000 132 -6.1425 2.00000 133 -5.5442 2.00000 134 -5.4995 2.00000 135 -5.3271 2.00000 136 -5.2650 2.00000 137 -5.1602 2.00000 138 -5.1140 2.00000 139 -4.9646 2.00000 140 -4.8555 2.00000 141 -4.7121 2.00000 142 -4.7014 2.00000 143 -4.5508 2.00000 144 -4.5471 2.00000 145 -4.4237 2.00000 146 -4.4185 2.00000 147 -4.2469 2.00000 148 -4.2378 2.00000 149 -4.1502 2.00000 150 -4.0868 2.00000 151 -4.0485 2.00000 152 -4.0276 2.00000 153 -3.7012 2.00000 154 -3.6581 2.00000 155 -2.7305 2.00000 156 -2.7138 2.00000 157 -2.6088 2.00000 158 -2.5550 2.00000 159 -2.3853 2.00000 160 -2.3768 2.00000 161 -0.9527 0.00000 162 -0.1255 0.00000 163 0.5321 0.00000 164 0.6153 0.00000 165 0.9335 0.00000 166 1.3793 0.00000 167 1.6264 0.00000 168 1.7208 0.00000 169 1.9191 0.00000 170 2.1499 0.00000 171 2.2142 0.00000 172 2.3770 0.00000 173 2.5289 0.00000 174 2.5994 0.00000 175 2.6121 0.00000 176 2.6986 0.00000 177 2.8541 0.00000 178 2.9629 0.00000 179 3.0622 0.00000 180 3.0970 0.00000 181 3.1307 0.00000 182 3.1671 0.00000 183 3.3361 0.00000 184 3.4047 0.00000 185 3.4190 0.00000 186 3.5638 0.00000 187 3.5738 0.00000 188 3.6445 0.00000 189 3.7586 0.00000 190 3.9074 0.00000 191 4.0698 0.00000 192 4.1509 0.00000 193 4.2350 0.00000 194 4.2889 0.00000 195 4.3283 0.00000 196 4.4333 0.00000 197 4.4820 0.00000 198 4.4985 0.00000 199 4.6013 0.00000 200 4.6560 0.00000 201 4.7114 0.00000 202 4.8478 0.00000 203 4.8896 0.00000 204 4.9825 0.00000 205 4.9862 0.00000 206 5.1478 0.00000 207 5.1731 0.00000 208 5.2278 0.00000 209 5.2520 0.00000 210 5.3067 0.00000 211 5.3461 0.00000 212 5.4001 0.00000 213 5.4639 0.00000 214 5.5857 0.00000 215 5.6284 0.00000 216 5.6500 0.00000 217 5.7364 0.00000 218 5.7812 0.00000 219 5.7935 0.00000 220 5.8630 0.00000 221 5.9152 0.00000 222 5.9217 0.00000 223 5.9863 0.00000 224 6.0243 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5982 2.00000 2 -28.5982 2.00000 3 -26.1176 2.00000 4 -26.1176 2.00000 5 -25.7175 2.00000 6 -25.7175 2.00000 7 -25.6088 2.00000 8 -25.6088 2.00000 9 -25.3191 2.00000 10 -25.3191 2.00000 11 -25.1917 2.00000 12 -25.1917 2.00000 13 -24.9391 2.00000 14 -24.9391 2.00000 15 -24.7065 2.00000 16 -24.7065 2.00000 17 -24.4498 2.00000 18 -24.4498 2.00000 19 -24.4219 2.00000 20 -24.4219 2.00000 21 -24.1566 2.00000 22 -24.1566 2.00000 23 -23.3237 2.00000 24 -23.3237 2.00000 25 -23.2124 2.00000 26 -23.2124 2.00000 27 -22.2502 2.00000 28 -22.2502 2.00000 29 -21.9584 2.00000 30 -21.9584 2.00000 31 -21.6067 2.00000 32 -21.6067 2.00000 33 -21.4994 2.00000 34 -21.4994 2.00000 35 -20.7743 2.00000 36 -20.7743 2.00000 37 -20.6416 2.00000 38 -20.6416 2.00000 39 -20.4905 2.00000 40 -20.4905 2.00000 41 -14.7751 2.00000 42 -14.7751 2.00000 43 -13.8570 2.00000 44 -13.8570 2.00000 45 -13.6978 2.00000 46 -13.6978 2.00000 47 -13.5503 2.00000 48 -13.5503 2.00000 49 -12.9669 2.00000 50 -12.9669 2.00000 51 -12.8527 2.00000 52 -12.8527 2.00000 53 -12.7312 2.00000 54 -12.7312 2.00000 55 -11.9457 2.00000 56 -11.9457 2.00000 57 -11.7450 2.00000 58 -11.7450 2.00000 59 -11.5301 2.00000 60 -11.5301 2.00000 61 -11.1840 2.00000 62 -11.1840 2.00000 63 -11.0873 2.00000 64 -11.0873 2.00000 65 -10.9181 2.00000 66 -10.9181 2.00000 67 -10.8001 2.00000 68 -10.8001 2.00000 69 -10.5253 2.00000 70 -10.5253 2.00000 71 -10.4041 2.00000 72 -10.4041 2.00000 73 -10.2463 2.00000 74 -10.2463 2.00000 75 -10.1855 2.00000 76 -10.1855 2.00000 77 -9.8801 2.00000 78 -9.8801 2.00000 79 -9.8576 2.00000 80 -9.8576 2.00000 81 -9.8247 2.00000 82 -9.8247 2.00000 83 -9.3676 2.00000 84 -9.3676 2.00000 85 -9.0999 2.00000 86 -9.0999 2.00000 87 -8.7270 2.00000 88 -8.7270 2.00000 89 -8.5714 2.00000 90 -8.5714 2.00000 91 -8.4728 2.00000 92 -8.4728 2.00000 93 -8.3560 2.00000 94 -8.3560 2.00000 95 -8.3006 2.00000 96 -8.3006 2.00000 97 -8.1716 2.00000 98 -8.1716 2.00000 99 -8.0605 2.00000 100 -8.0605 2.00000 101 -8.0462 2.00000 102 -8.0462 2.00000 103 -7.9111 2.00000 104 -7.9111 2.00000 105 -7.8881 2.00000 106 -7.8881 2.00000 107 -7.8156 2.00000 108 -7.8156 2.00000 109 -7.7660 2.00000 110 -7.7660 2.00000 111 -7.6314 2.00000 112 -7.6314 2.00000 113 -7.5553 2.00000 114 -7.5553 2.00000 115 -7.4030 2.00000 116 -7.4030 2.00000 117 -7.0579 2.00000 118 -7.0579 2.00000 119 -6.9012 2.00000 120 -6.9012 2.00000 121 -6.7939 2.00000 122 -6.7939 2.00000 123 -6.5902 2.00000 124 -6.5902 2.00000 125 -6.4253 2.00000 126 -6.4253 2.00000 127 -6.3323 2.00000 128 -6.3323 2.00000 129 -6.2825 2.00000 130 -6.2825 2.00000 131 -6.0881 2.00000 132 -6.0881 2.00000 133 -5.4793 2.00000 134 -5.4793 2.00000 135 -5.2992 2.00000 136 -5.2992 2.00000 137 -5.1792 2.00000 138 -5.1792 2.00000 139 -4.9124 2.00000 140 -4.9124 2.00000 141 -4.6635 2.00000 142 -4.6635 2.00000 143 -4.5510 2.00000 144 -4.5510 2.00000 145 -4.3975 2.00000 146 -4.3975 2.00000 147 -4.2399 2.00000 148 -4.2399 2.00000 149 -4.1191 2.00000 150 -4.1191 2.00000 151 -4.0699 2.00000 152 -4.0699 2.00000 153 -3.6860 2.00000 154 -3.6860 2.00000 155 -2.7234 2.00000 156 -2.7234 2.00000 157 -2.5829 2.00000 158 -2.5829 2.00000 159 -2.3827 2.00000 160 -2.3827 2.00000 161 -0.8772 0.00000 162 -0.8772 0.00000 163 0.5962 0.00000 164 0.5962 0.00000 165 1.4629 0.00000 166 1.4629 0.00000 167 1.6688 0.00000 168 1.6688 0.00000 169 2.0304 0.00000 170 2.0304 0.00000 171 2.2804 0.00000 172 2.2804 0.00000 173 2.6060 0.00000 174 2.6060 0.00000 175 2.6848 0.00000 176 2.6848 0.00000 177 2.8635 0.00000 178 2.8635 0.00000 179 3.0143 0.00000 180 3.0143 0.00000 181 3.1069 0.00000 182 3.1069 0.00000 183 3.3370 0.00000 184 3.3370 0.00000 185 3.4532 0.00000 186 3.4532 0.00000 187 3.6018 0.00000 188 3.6018 0.00000 189 3.8224 0.00000 190 3.8224 0.00000 191 3.9892 0.00000 192 3.9892 0.00000 193 4.3292 0.00000 194 4.3292 0.00000 195 4.3807 0.00000 196 4.3807 0.00000 197 4.4787 0.00000 198 4.4787 0.00000 199 4.6177 0.00000 200 4.6177 0.00000 201 4.8011 0.00000 202 4.8011 0.00000 203 4.9011 0.00000 204 4.9011 0.00000 205 4.9799 0.00000 206 4.9799 0.00000 207 5.2079 0.00000 208 5.2079 0.00000 209 5.3803 0.00000 210 5.3803 0.00000 211 5.4251 0.00000 212 5.4251 0.00000 213 5.4822 0.00000 214 5.4822 0.00000 215 5.6483 0.00000 216 5.6483 0.00000 217 5.7590 0.00000 218 5.7590 0.00000 219 5.9274 0.00000 220 5.9274 0.00000 221 6.0073 0.00000 222 6.0073 0.00000 223 6.0661 0.00000 224 6.0661 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5968 2.00000 2 -28.5956 2.00000 3 -26.1165 2.00000 4 -26.1144 2.00000 5 -25.7159 2.00000 6 -25.7051 2.00000 7 -25.6317 2.00000 8 -25.6187 2.00000 9 -25.3150 2.00000 10 -25.2961 2.00000 11 -25.2358 2.00000 12 -25.1839 2.00000 13 -24.9414 2.00000 14 -24.9353 2.00000 15 -24.7715 2.00000 16 -24.7512 2.00000 17 -24.5182 2.00000 18 -24.4956 2.00000 19 -24.2989 2.00000 20 -24.2945 2.00000 21 -24.1514 2.00000 22 -24.1497 2.00000 23 -23.3274 2.00000 24 -23.3202 2.00000 25 -23.2161 2.00000 26 -23.2098 2.00000 27 -22.2506 2.00000 28 -22.2447 2.00000 29 -21.9961 2.00000 30 -21.9802 2.00000 31 -21.6564 2.00000 32 -21.5341 2.00000 33 -21.4716 2.00000 34 -21.4613 2.00000 35 -20.8532 2.00000 36 -20.7349 2.00000 37 -20.6432 2.00000 38 -20.6260 2.00000 39 -20.5123 2.00000 40 -20.4786 2.00000 41 -14.8190 2.00000 42 -14.8057 2.00000 43 -13.8915 2.00000 44 -13.8724 2.00000 45 -13.7749 2.00000 46 -13.7652 2.00000 47 -13.4971 2.00000 48 -13.4492 2.00000 49 -13.1697 2.00000 50 -13.1305 2.00000 51 -12.8941 2.00000 52 -12.8722 2.00000 53 -12.6212 2.00000 54 -12.5640 2.00000 55 -11.9184 2.00000 56 -11.8225 2.00000 57 -11.7458 2.00000 58 -11.7162 2.00000 59 -11.5137 2.00000 60 -11.3422 2.00000 61 -11.2293 2.00000 62 -11.1426 2.00000 63 -11.0993 2.00000 64 -11.0880 2.00000 65 -10.9342 2.00000 66 -10.9105 2.00000 67 -10.8392 2.00000 68 -10.7185 2.00000 69 -10.5591 2.00000 70 -10.3972 2.00000 71 -10.3742 2.00000 72 -10.2463 2.00000 73 -10.2275 2.00000 74 -10.2239 2.00000 75 -10.2010 2.00000 76 -10.1940 2.00000 77 -10.0484 2.00000 78 -10.0281 2.00000 79 -9.8255 2.00000 80 -9.8067 2.00000 81 -9.7841 2.00000 82 -9.7477 2.00000 83 -9.4416 2.00000 84 -9.3047 2.00000 85 -9.1647 2.00000 86 -9.0823 2.00000 87 -8.7808 2.00000 88 -8.7730 2.00000 89 -8.6718 2.00000 90 -8.5971 2.00000 91 -8.4172 2.00000 92 -8.4071 2.00000 93 -8.3661 2.00000 94 -8.3589 2.00000 95 -8.2931 2.00000 96 -8.2782 2.00000 97 -8.1985 2.00000 98 -8.1840 2.00000 99 -8.1432 2.00000 100 -8.1320 2.00000 101 -8.0762 2.00000 102 -8.0228 2.00000 103 -8.0016 2.00000 104 -7.9064 2.00000 105 -7.8921 2.00000 106 -7.8458 2.00000 107 -7.8252 2.00000 108 -7.7620 2.00000 109 -7.7012 2.00000 110 -7.6783 2.00000 111 -7.6660 2.00000 112 -7.6655 2.00000 113 -7.5790 2.00000 114 -7.5431 2.00000 115 -7.4438 2.00000 116 -7.2938 2.00000 117 -7.0985 2.00000 118 -7.0009 2.00000 119 -6.9882 2.00000 120 -6.8386 2.00000 121 -6.8199 2.00000 122 -6.7703 2.00000 123 -6.6442 2.00000 124 -6.5103 2.00000 125 -6.4776 2.00000 126 -6.4379 2.00000 127 -6.4207 2.00000 128 -6.3667 2.00000 129 -6.2748 2.00000 130 -6.2612 2.00000 131 -6.1535 2.00000 132 -6.1419 2.00000 133 -5.5708 2.00000 134 -5.4782 2.00000 135 -5.3299 2.00000 136 -5.2432 2.00000 137 -5.1455 2.00000 138 -5.1393 2.00000 139 -4.9723 2.00000 140 -4.8636 2.00000 141 -4.6922 2.00000 142 -4.6882 2.00000 143 -4.5810 2.00000 144 -4.5652 2.00000 145 -4.4825 2.00000 146 -4.3607 2.00000 147 -4.2071 2.00000 148 -4.2003 2.00000 149 -4.1420 2.00000 150 -4.1319 2.00000 151 -4.1071 2.00000 152 -3.9915 2.00000 153 -3.7019 2.00000 154 -3.6530 2.00000 155 -2.7242 2.00000 156 -2.7198 2.00000 157 -2.6291 2.00000 158 -2.5319 2.00000 159 -2.3958 2.00000 160 -2.3626 2.00000 161 -0.5856 0.00000 162 -0.5402 0.00000 163 0.3877 0.00000 164 0.5362 0.00000 165 1.1038 0.00000 166 1.1611 0.00000 167 1.7528 0.00000 168 1.9093 0.00000 169 2.0535 0.00000 170 2.1217 0.00000 171 2.2147 0.00000 172 2.3687 0.00000 173 2.5074 0.00000 174 2.5636 0.00000 175 2.7500 0.00000 176 2.7921 0.00000 177 2.9144 0.00000 178 2.9589 0.00000 179 3.0712 0.00000 180 3.1319 0.00000 181 3.1745 0.00000 182 3.2021 0.00000 183 3.3633 0.00000 184 3.3697 0.00000 185 3.4697 0.00000 186 3.5774 0.00000 187 3.5968 0.00000 188 3.6718 0.00000 189 3.7170 0.00000 190 3.7732 0.00000 191 3.9583 0.00000 192 4.0211 0.00000 193 4.1584 0.00000 194 4.2007 0.00000 195 4.2874 0.00000 196 4.3948 0.00000 197 4.5211 0.00000 198 4.5461 0.00000 199 4.6859 0.00000 200 4.6883 0.00000 201 4.8068 0.00000 202 4.8312 0.00000 203 4.8400 0.00000 204 4.8738 0.00000 205 4.9611 0.00000 206 5.0596 0.00000 207 5.0819 0.00000 208 5.1393 0.00000 209 5.2443 0.00000 210 5.3467 0.00000 211 5.4088 0.00000 212 5.4485 0.00000 213 5.5148 0.00000 214 5.5387 0.00000 215 5.5660 0.00000 216 5.5769 0.00000 217 5.6723 0.00000 218 5.7251 0.00000 219 5.7624 0.00000 220 5.7980 0.00000 221 5.8179 0.00000 222 5.8926 0.00000 223 5.9162 0.00000 224 5.9751 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.978 -0.001 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.001 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.344 0.002 -0.002 -0.009 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.001 -0.003 10.344 -0.001 -0.001 14.567 -0.001 -0.002 0.005 0.020 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.343 -0.002 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.000 0.001 0.007 -0.000 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.042 0.003 -0.032 0.029 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.023 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.003 -0.000 0.096 0.006 0.000 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.005 -0.011 -0.032 0.001 0.006 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.002 -0.000 0.014 -0.006 0.029 -0.002 0.000 -0.013 0.112 -0.000 0.002 -0.012 -0.008 -0.004 0.005 -0.013 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.001 -0.000 0.002 -0.006 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.023 0.001 -0.005 0.014 -0.013 0.000 -0.002 0.001 0.011 0.005 -0.003 0.044 -0.013 0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288208 Edisp (eV): -5.44005 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81766.29738 82273.97262-88846.99502 -364.97745 236.13204 472.43252 Hartree 86505.15544 86895.07044-80989.89401 -231.04601 96.94554 287.90127 E(xc) -1471.41293 -1470.74412 -1473.87147 -0.60523 0.70714 1.39958 Local ************************165473.71267 581.81735 -290.93794 -728.14114 n-local -842.36400 -834.87439 -859.53443 -1.97671 -2.84463 1.09119 augment 207.46999 208.41994 219.91161 0.83982 -2.83362 -1.87169 Kinetic 6077.17473 6078.69809 6268.41091 14.28410 -37.01932 -32.09567 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83305 -6.81837 -5.94878 0.14850 -0.13582 0.03999 ------------------------------------------------------------------------------------- Total 5.19353 3.02437 -1.46988 -1.51563 0.01338 0.75605 in kB 4.48307 2.61064 -1.26880 -1.30830 0.01155 0.65262 external pressure = 1.94 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.588E+01 -.140E+01 0.150E+03 -.488E+01 0.153E+01 -.151E+03 -.103E+01 -.117E+00 0.109E+01 -.164E-03 0.447E-04 0.520E-03 0.588E+01 -.140E+01 0.150E+03 -.488E+01 0.153E+01 -.151E+03 -.103E+01 -.117E+00 0.109E+01 -.164E-03 0.447E-04 0.520E-03 -.592E+01 0.170E+01 -.290E+03 0.572E+01 -.220E+01 0.289E+03 0.199E+00 0.529E+00 0.116E+01 -.133E-03 -.688E-04 -.111E-02 -.592E+01 0.170E+01 -.290E+03 0.572E+01 -.220E+01 0.289E+03 0.199E+00 0.529E+00 0.116E+01 -.133E-03 -.688E-04 -.111E-02 -.282E+01 -.176E+01 -.298E+03 0.236E+01 0.357E+01 0.292E+03 0.453E+00 -.185E+01 0.595E+01 0.570E-03 0.125E-02 -.440E-02 -.458E+01 0.744E+01 0.995E+03 0.305E+01 -.861E+01 -.999E+03 0.161E+01 0.109E+01 0.423E+01 -.707E-03 0.296E-02 0.289E-02 -.282E+01 -.176E+01 -.298E+03 0.236E+01 0.357E+01 0.292E+03 0.453E+00 -.185E+01 0.595E+01 0.570E-03 0.125E-02 -.440E-02 -.458E+01 0.744E+01 0.995E+03 0.305E+01 -.861E+01 -.999E+03 0.161E+01 0.109E+01 0.423E+01 -.707E-03 0.296E-02 0.289E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.225E+02 0.761E+01 0.128E-03 -.100E-02 -.103E-02 0.206E+03 -.118E+03 0.123E+04 -.240E+03 0.141E+03 -.126E+04 0.345E+02 -.230E+02 0.273E+02 0.147E-01 -.216E-01 0.411E-02 -.190E+03 0.120E+03 -.223E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.225E+02 0.761E+01 0.128E-03 -.100E-02 -.103E-02 0.206E+03 -.118E+03 0.123E+04 -.240E+03 0.141E+03 -.126E+04 0.345E+02 -.230E+02 0.273E+02 0.147E-01 -.216E-01 0.411E-02 0.779E+01 -.825E+02 -.880E+03 -.837E+01 0.924E+02 0.911E+03 0.586E+00 -.988E+01 -.303E+02 -.143E-02 0.426E-03 -.137E-02 -.264E+02 0.238E+03 0.122E+04 0.316E+02 -.280E+03 -.125E+04 -.521E+01 0.422E+02 0.265E+02 0.106E-01 -.523E-02 0.121E-01 0.779E+01 -.825E+02 -.880E+03 -.837E+01 0.924E+02 0.911E+03 0.586E+00 -.988E+01 -.303E+02 -.143E-02 0.426E-03 -.137E-02 -.264E+02 0.238E+03 0.122E+04 0.316E+02 -.280E+03 -.125E+04 -.521E+01 0.422E+02 0.265E+02 0.106E-01 -.523E-02 0.121E-01 -.195E+02 -.211E+03 0.865E+01 0.234E+02 0.253E+03 -.379E+02 -.391E+01 -.420E+02 0.293E+02 0.107E-02 0.479E-03 -.352E-03 0.816E+02 0.794E+02 0.447E+03 -.912E+02 -.905E+02 -.416E+03 0.954E+01 0.111E+02 -.317E+02 0.545E-02 -.154E-02 -.160E-02 -.195E+02 -.211E+03 0.865E+01 0.234E+02 0.253E+03 -.379E+02 -.391E+01 -.420E+02 0.293E+02 0.107E-02 0.479E-03 -.352E-03 0.816E+02 0.794E+02 0.447E+03 -.912E+02 -.905E+02 -.416E+03 0.954E+01 0.111E+02 -.317E+02 0.545E-02 -.154E-02 -.160E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.177E+03 0.346E+02 0.251E+02 0.128E+02 -.817E-03 0.543E-03 -.425E-02 -.229E+03 -.117E+03 0.104E+04 0.263E+03 0.139E+03 -.105E+04 -.336E+02 -.220E+02 0.794E+01 -.481E-02 -.116E-01 0.385E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.177E+03 0.346E+02 0.251E+02 0.128E+02 -.817E-03 0.543E-03 -.425E-02 -.229E+03 -.117E+03 0.104E+04 0.263E+03 0.139E+03 -.105E+04 -.336E+02 -.220E+02 0.794E+01 -.481E-02 -.116E-01 0.385E-02 -.238E+01 -.183E+02 0.186E+03 -.133E+02 0.904E+01 -.219E+03 0.156E+02 0.923E+01 0.338E+02 -.197E-02 -.240E-02 -.111E-02 0.239E+02 0.123E+02 0.644E+03 -.231E+02 -.134E+02 -.612E+03 -.810E+00 0.119E+01 -.314E+02 0.215E-02 0.752E-02 -.331E-02 -.238E+01 -.183E+02 0.186E+03 -.133E+02 0.904E+01 -.219E+03 0.156E+02 0.923E+01 0.338E+02 -.197E-02 -.240E-02 -.111E-02 0.239E+02 0.123E+02 0.644E+03 -.231E+02 -.134E+02 -.612E+03 -.810E+00 0.119E+01 -.314E+02 0.215E-02 0.752E-02 -.331E-02 -.282E+02 0.583E+02 0.118E+03 0.572E+02 -.815E+02 -.985E+02 -.289E+02 0.231E+02 -.199E+02 -.212E-02 -.349E-02 -.685E-02 0.508E+02 -.498E+02 0.785E+03 -.775E+02 0.599E+02 -.779E+03 0.267E+02 -.101E+02 -.629E+01 0.246E-02 0.371E-02 0.174E-02 -.282E+02 0.583E+02 0.118E+03 0.572E+02 -.815E+02 -.985E+02 -.289E+02 0.231E+02 -.199E+02 -.212E-02 -.349E-02 -.685E-02 0.508E+02 -.498E+02 0.785E+03 -.775E+02 0.599E+02 -.779E+03 0.267E+02 -.101E+02 -.629E+01 0.246E-02 0.371E-02 0.174E-02 0.524E+02 -.292E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.115E+02 -.282E+02 -.251E-02 0.434E-02 0.190E-02 -.476E+02 -.171E+02 0.497E+03 0.338E+02 0.482E+01 -.469E+03 0.137E+02 0.123E+02 -.280E+02 0.481E-02 0.166E-02 0.600E-02 0.524E+02 -.292E+02 0.176E+03 -.747E+02 0.407E+02 -.148E+03 0.223E+02 -.115E+02 -.282E+02 -.251E-02 0.434E-02 0.190E-02 -.476E+02 -.171E+02 0.497E+03 0.338E+02 0.482E+01 -.469E+03 0.137E+02 0.123E+02 -.280E+02 0.481E-02 0.166E-02 0.600E-02 -.633E+01 0.616E+00 -.812E+03 -.110E+02 0.217E+01 0.840E+03 0.174E+02 -.276E+01 -.280E+02 -.546E-03 0.183E-02 0.165E-02 0.491E+02 -.106E+02 -.110E+04 -.674E+02 0.257E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.164E-02 -.254E-02 -.326E-02 -.633E+01 0.616E+00 -.812E+03 -.110E+02 0.217E+01 0.840E+03 0.174E+02 -.276E+01 -.280E+02 -.546E-03 0.183E-02 0.165E-02 0.491E+02 -.106E+02 -.110E+04 -.674E+02 0.257E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.164E-02 -.254E-02 -.326E-02 -.137E+01 -.296E+01 -.740E+03 0.189E+02 0.627E+01 0.767E+03 -.175E+02 -.324E+01 -.268E+02 -.202E-02 0.322E-02 -.360E-02 -.356E+02 0.134E+02 -.110E+04 0.560E+02 0.663E+01 0.113E+04 -.204E+02 -.201E+02 -.258E+02 -.568E-02 -.281E-02 -.614E-02 -.137E+01 -.296E+01 -.740E+03 0.189E+02 0.627E+01 0.767E+03 -.175E+02 -.324E+01 -.268E+02 -.202E-02 0.322E-02 -.360E-02 -.356E+02 0.134E+02 -.110E+04 0.560E+02 0.663E+01 0.113E+04 -.204E+02 -.201E+02 -.258E+02 -.568E-02 -.281E-02 -.614E-02 -.585E+02 0.629E-01 -.114E+04 0.975E+02 -.140E+02 0.113E+04 -.390E+02 0.140E+02 0.950E+01 -.404E-02 0.705E-02 -.521E-02 0.746E+01 -.758E+01 -.415E+03 -.631E+01 0.208E+02 0.442E+03 -.116E+01 -.133E+02 -.265E+02 0.319E-03 -.172E-02 -.423E-02 -.585E+02 0.629E-01 -.114E+04 0.975E+02 -.140E+02 0.113E+04 -.390E+02 0.140E+02 0.950E+01 -.404E-02 0.705E-02 -.521E-02 0.746E+01 -.758E+01 -.415E+03 -.631E+01 0.208E+02 0.442E+03 -.116E+01 -.133E+02 -.265E+02 0.319E-03 -.172E-02 -.423E-02 0.686E+01 -.592E+02 -.211E+02 -.851E+01 0.660E+02 0.257E+02 0.163E+01 -.686E+01 -.455E+01 -.387E-05 -.106E-03 -.361E-03 -.466E+01 0.218E+02 0.173E+03 0.716E+01 -.260E+02 -.178E+03 -.250E+01 0.410E+01 0.427E+01 -.777E-04 0.528E-03 0.688E-03 0.686E+01 -.592E+02 -.211E+02 -.851E+01 0.660E+02 0.257E+02 0.163E+01 -.686E+01 -.455E+01 -.387E-05 -.106E-03 -.361E-03 -.466E+01 0.218E+02 0.173E+03 0.716E+01 -.260E+02 -.178E+03 -.250E+01 0.410E+01 0.427E+01 -.777E-04 0.528E-03 0.688E-03 -.478E+02 0.254E+02 -.792E+01 0.539E+02 -.295E+02 0.114E+02 -.608E+01 0.422E+01 -.349E+01 -.900E-04 -.531E-04 -.273E-03 0.264E+02 -.127E+02 0.173E+03 -.303E+02 0.163E+02 -.178E+03 0.386E+01 -.353E+01 0.437E+01 0.327E-03 0.420E-03 0.546E-03 -.478E+02 0.254E+02 -.792E+01 0.539E+02 -.295E+02 0.114E+02 -.608E+01 0.422E+01 -.349E+01 -.900E-04 -.531E-04 -.273E-03 0.264E+02 -.127E+02 0.173E+03 -.303E+02 0.163E+02 -.178E+03 0.386E+01 -.353E+01 0.437E+01 0.327E-03 0.420E-03 0.546E-03 0.556E+02 0.324E+02 0.873E+02 -.613E+02 -.351E+02 -.926E+02 0.567E+01 0.266E+01 0.530E+01 0.378E-03 0.607E-04 0.178E-03 -.361E+02 -.232E+02 0.111E+03 0.424E+02 0.271E+02 -.110E+03 -.629E+01 -.394E+01 -.103E+01 -.143E-03 0.834E-04 0.304E-03 0.556E+02 0.324E+02 0.873E+02 -.613E+02 -.351E+02 -.926E+02 0.567E+01 0.266E+01 0.530E+01 0.378E-03 0.607E-04 0.178E-03 -.361E+02 -.232E+02 0.111E+03 0.424E+02 0.271E+02 -.110E+03 -.629E+01 -.394E+01 -.103E+01 -.143E-03 0.834E-04 0.304E-03 0.181E+02 -.619E+02 0.347E+01 -.201E+02 0.698E+02 -.197E+01 0.201E+01 -.783E+01 -.148E+01 -.122E-03 -.301E-03 -.418E-03 -.135E+02 0.293E+02 0.192E+03 0.147E+02 -.353E+02 -.196E+03 -.114E+01 0.606E+01 0.435E+01 -.816E-04 0.307E-03 0.376E-03 0.181E+02 -.619E+02 0.347E+01 -.201E+02 0.698E+02 -.197E+01 0.201E+01 -.783E+01 -.148E+01 -.122E-03 -.301E-03 -.418E-03 -.135E+02 0.293E+02 0.192E+03 0.147E+02 -.353E+02 -.196E+03 -.114E+01 0.606E+01 0.435E+01 -.816E-04 0.307E-03 0.376E-03 -.724E+02 -.109E+02 0.654E+02 0.801E+02 0.114E+02 -.676E+02 -.770E+01 -.432E+00 0.224E+01 0.109E-04 0.209E-03 0.198E-03 0.165E+01 -.585E+01 0.158E+03 -.499E+01 0.645E+01 -.162E+03 0.335E+01 -.606E+00 0.467E+01 -.282E-03 -.256E-03 0.134E-03 -.724E+02 -.109E+02 0.654E+02 0.801E+02 0.114E+02 -.676E+02 -.770E+01 -.432E+00 0.224E+01 0.109E-04 0.209E-03 0.198E-03 0.165E+01 -.585E+01 0.158E+03 -.499E+01 0.645E+01 -.162E+03 0.335E+01 -.606E+00 0.467E+01 -.282E-03 -.256E-03 0.134E-03 0.263E+02 0.238E+02 0.773E+02 -.283E+02 -.275E+02 -.807E+02 0.203E+01 0.371E+01 0.349E+01 -.134E-03 -.135E-03 0.147E-03 -.602E+02 -.323E+02 0.114E+03 0.672E+02 0.359E+02 -.116E+03 -.695E+01 -.360E+01 0.187E+01 0.112E-04 -.123E-03 0.663E-03 0.263E+02 0.238E+02 0.773E+02 -.283E+02 -.275E+02 -.807E+02 0.203E+01 0.371E+01 0.349E+01 -.134E-03 -.135E-03 0.147E-03 -.602E+02 -.323E+02 0.114E+03 0.672E+02 0.359E+02 -.116E+03 -.695E+01 -.360E+01 0.187E+01 0.112E-04 -.123E-03 0.663E-03 0.315E-01 -.186E+02 -.531E+02 -.101E+01 0.227E+02 0.478E+02 0.983E+00 -.414E+01 0.528E+01 -.129E-03 0.553E-03 -.996E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.656E+02 0.133E+03 0.802E+00 0.686E+01 0.327E+01 -.122E-04 -.141E-03 -.504E-03 0.315E-01 -.186E+02 -.531E+02 -.101E+01 0.227E+02 0.478E+02 0.983E+00 -.414E+01 0.528E+01 -.129E-03 0.553E-03 -.996E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.656E+02 0.133E+03 0.802E+00 0.686E+01 0.327E+01 -.122E-04 -.141E-03 -.504E-03 -.495E+02 0.168E+02 -.109E+03 0.556E+02 -.210E+02 0.107E+03 -.612E+01 0.419E+01 0.164E+01 0.457E-03 -.245E-03 -.580E-03 -.446E+02 -.205E+02 -.148E+03 0.506E+02 0.229E+02 0.144E+03 -.604E+01 -.238E+01 0.317E+01 0.325E-03 -.302E-04 -.618E-03 -.495E+02 0.168E+02 -.109E+03 0.556E+02 -.210E+02 0.107E+03 -.612E+01 0.419E+01 0.164E+01 0.457E-03 -.245E-03 -.580E-03 -.446E+02 -.205E+02 -.148E+03 0.506E+02 0.229E+02 0.144E+03 -.604E+01 -.238E+01 0.317E+01 0.325E-03 -.302E-04 -.618E-03 0.484E+02 0.153E+02 -.103E+03 -.546E+02 -.194E+02 0.102E+03 0.619E+01 0.416E+01 0.130E+01 -.155E-03 0.140E-04 -.686E-03 0.501E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.633E+01 -.203E+01 0.346E+01 0.183E-03 -.326E-03 -.340E-03 0.484E+02 0.153E+02 -.103E+03 -.546E+02 -.194E+02 0.102E+03 0.619E+01 0.416E+01 0.130E+01 -.155E-03 0.140E-04 -.686E-03 0.501E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.633E+01 -.203E+01 0.346E+01 0.183E-03 -.326E-03 -.340E-03 -.306E+01 -.145E+02 -.371E+02 0.427E+01 0.183E+02 0.316E+02 -.120E+01 -.382E+01 0.554E+01 -.891E-04 0.562E-04 -.669E-03 -.149E+02 0.700E+02 -.165E+03 0.152E+02 -.778E+02 0.163E+03 -.362E+00 0.771E+01 0.157E+01 -.277E-03 0.338E-03 -.446E-03 -.306E+01 -.145E+02 -.371E+02 0.427E+01 0.183E+02 0.316E+02 -.120E+01 -.382E+01 0.554E+01 -.891E-04 0.562E-04 -.669E-03 -.149E+02 0.700E+02 -.165E+03 0.152E+02 -.778E+02 0.163E+03 -.362E+00 0.771E+01 0.157E+01 -.277E-03 0.338E-03 -.446E-03 0.231E+02 -.732E+02 -.182E+03 -.259E+02 0.808E+02 0.181E+03 0.277E+01 -.766E+01 0.126E+01 0.827E-04 -.196E-03 -.352E-03 0.402E+02 0.969E+01 -.790E+00 -.468E+02 -.111E+02 -.367E+01 0.662E+01 0.140E+01 0.444E+01 -.407E-04 -.445E-04 -.743E-03 0.231E+02 -.732E+02 -.182E+03 -.259E+02 0.808E+02 0.181E+03 0.277E+01 -.766E+01 0.126E+01 0.827E-04 -.196E-03 -.352E-03 0.402E+02 0.969E+01 -.790E+00 -.468E+02 -.111E+02 -.367E+01 0.662E+01 0.140E+01 0.444E+01 -.407E-04 -.445E-04 -.743E-03 0.557E+02 0.349E+02 -.239E+03 -.612E+02 -.389E+02 0.243E+03 0.556E+01 0.397E+01 -.479E+01 -.216E-03 0.302E-03 -.228E-03 -.325E+02 0.182E+02 -.102E+02 0.388E+02 -.207E+02 0.632E+01 -.630E+01 0.246E+01 0.387E+01 -.619E-04 0.235E-05 -.704E-03 0.557E+02 0.349E+02 -.239E+03 -.612E+02 -.389E+02 0.243E+03 0.556E+01 0.397E+01 -.479E+01 -.216E-03 0.302E-03 -.228E-03 -.325E+02 0.182E+02 -.102E+02 0.388E+02 -.207E+02 0.632E+01 -.630E+01 0.246E+01 0.387E+01 -.619E-04 0.235E-05 -.704E-03 ----------------------------------------------------------------------------------------------- -.100E+02 0.159E+02 0.194E+03 -.149E-12 0.281E-12 -.928E-12 0.998E+01 -.158E+02 -.194E+03 0.270E-01 -.362E-01 -.354E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02692 -0.19411 15.18569 -0.006450 0.015614 -0.064501 3.57832 4.75619 15.18569 -0.006450 0.015614 -0.064501 6.75225 9.18537 21.23122 -0.015218 0.023747 0.002951 3.14702 4.23507 21.23122 -0.015218 0.023747 0.002951 3.16261 8.15815 18.99081 -0.006122 -0.039163 0.022855 4.11702 1.39524 12.85534 0.083613 -0.075166 -0.054584 6.76784 3.20786 18.99081 -0.006122 -0.039163 0.022855 0.51178 6.34553 12.85534 0.083613 -0.075166 -0.054584 0.79434 2.38718 18.86814 -0.002066 0.025113 0.023615 6.65299 7.13274 12.23699 -0.112421 -0.016623 -0.043207 4.39957 7.33747 18.86814 -0.002066 0.025113 0.023615 3.04775 2.18245 12.23699 -0.112421 -0.016623 -0.043207 3.12202 8.65212 20.48569 0.000230 0.034466 -0.001882 4.34473 0.09070 12.23557 0.045487 -0.073800 -0.026631 6.72725 3.70183 20.48569 0.000230 0.034466 -0.001882 0.73949 5.04099 12.23557 0.045487 -0.073800 -0.026631 3.18719 9.34670 18.17046 0.005224 0.026909 0.025753 3.71310 1.10605 14.32778 -0.005241 -0.065458 0.087155 6.79242 4.39640 18.17046 0.005224 0.026909 0.025753 0.10787 6.05634 14.32778 -0.005241 -0.065458 0.087155 1.97847 7.29396 18.77936 0.019316 0.032438 0.011024 5.37818 2.21617 12.89759 0.051637 -0.002935 0.025504 5.58371 2.34367 18.77936 0.019316 0.032438 0.011024 1.77294 7.16647 12.89759 0.051637 -0.002935 0.025504 1.28108 0.62778 16.63145 -0.014249 -0.028873 0.010118 5.71321 8.66982 14.07222 -0.016101 0.082098 0.065110 4.88631 5.57807 16.63145 -0.014249 -0.028873 0.010118 2.10797 3.71952 14.07222 -0.016101 0.082098 0.065110 1.91286 4.93989 16.52563 -0.018655 0.011448 -0.019907 5.05232 4.65719 13.86967 -0.018018 0.019690 0.019984 5.51809 -0.01041 16.52563 -0.018655 0.011448 -0.019907 1.44709 9.60749 13.86967 -0.018018 0.019690 0.019984 0.72363 7.82521 16.00416 -0.022059 0.019384 -0.001424 6.94606 1.88596 14.83408 -0.028283 0.009895 0.022163 4.32887 2.87492 16.00416 -0.022059 0.019384 -0.001424 3.34083 6.83626 14.83408 -0.028283 0.009895 0.022163 1.11875 0.60768 20.75950 0.013898 0.021985 0.011156 1.04072 7.81931 21.91002 -0.033203 -0.027478 0.002160 4.72399 5.55798 20.75950 0.013898 0.021985 0.011156 4.64596 2.86901 21.91002 -0.033203 -0.027478 0.002160 1.55638 5.48079 20.56084 -0.022747 0.058740 -0.045715 1.62984 3.01863 22.04014 0.005213 -0.030962 -0.038544 5.16162 0.53049 20.56084 -0.022747 0.058740 -0.045715 5.23507 7.96892 22.04014 0.005213 -0.030962 -0.038544 2.86188 5.34774 23.06397 -0.042212 0.046053 0.019118 3.22244 3.39771 19.40153 0.004530 -0.009583 -0.012557 6.46712 0.39745 23.06397 -0.042212 0.046053 0.019118 6.82767 8.34800 19.40153 0.004530 -0.009583 -0.012557 1.10702 1.41515 17.17451 -0.037716 0.008100 -0.030102 6.11923 8.02135 13.39411 0.011722 -0.041718 -0.046975 4.71225 6.36544 17.17451 -0.037716 0.008100 -0.030102 2.51399 3.07106 13.39411 0.011722 -0.041718 -0.046975 2.00522 0.13723 17.06972 -0.039784 0.009734 0.016405 5.14479 9.20454 13.42341 0.022478 0.061214 0.001938 5.61045 5.08753 17.06972 -0.039784 0.009734 0.016405 1.53955 4.25425 13.42341 0.022478 0.061214 0.001938 1.22323 4.63795 15.89458 -0.022414 0.028660 -0.023360 5.89745 5.16576 13.99956 0.008856 -0.012059 0.003100 4.82846 9.58825 15.89458 -0.022414 0.028660 -0.023360 2.29222 0.21547 13.99956 0.008856 -0.012059 0.003100 1.66215 5.87283 16.69032 0.015272 0.018157 -0.002175 5.21945 3.85334 13.30671 0.024680 0.002282 -0.026332 5.26738 0.92254 16.69032 0.015272 0.018157 -0.002175 1.61422 8.80364 13.30671 0.024680 0.002282 -0.026332 1.66604 7.87482 15.72524 -0.019494 0.018445 0.007631 6.34455 2.00152 13.99532 -0.014187 -0.008928 0.001996 5.27127 2.92452 15.72524 -0.019494 0.018445 0.007631 2.73931 6.95181 13.99532 -0.014187 -0.008928 0.001996 0.37254 7.11526 15.31722 -0.004434 -0.001999 0.006541 0.58321 2.32538 14.59521 0.024581 0.041447 -0.014651 3.97777 2.16496 15.31722 -0.004434 -0.001999 0.006541 4.18844 7.27567 14.59521 0.024581 0.041447 -0.014651 0.97789 1.22581 19.96491 -0.009028 -0.039626 0.019966 0.94327 6.93128 21.47267 0.003063 0.011584 0.030526 4.58313 6.17610 19.96491 -0.009028 -0.039626 0.019966 4.54850 1.98098 21.47267 0.003063 0.011584 0.030526 1.91722 0.05990 20.53294 -0.003974 -0.018505 0.020449 1.87578 8.13995 21.45424 -0.002844 0.000781 0.008519 5.52246 5.01020 20.53294 -0.003974 -0.018505 0.020449 5.48101 3.18966 21.45424 -0.002844 0.000781 0.008519 0.74690 4.93336 20.37926 0.018573 0.016755 0.004712 0.78983 3.27829 21.56893 -0.003179 -0.036303 -0.048748 4.35213 -0.01693 20.37926 0.018573 0.016755 0.004712 4.39506 8.22859 21.56893 -0.003179 -0.036303 -0.048748 1.72615 6.05007 19.73823 0.017063 -0.018099 0.044407 1.66961 2.05321 21.83040 -0.003470 -0.013520 -0.010222 5.33139 1.09977 19.73823 0.017063 -0.018099 0.044407 5.27485 7.00351 21.83040 -0.003470 -0.013520 -0.010222 2.51233 6.25111 22.91995 0.018179 -0.064580 0.046406 2.42335 3.22142 18.85648 -0.005451 -0.003348 0.005232 6.11757 1.30082 22.91995 0.018179 -0.064580 0.046406 6.02858 8.17171 18.85648 -0.005451 -0.003348 0.005232 -1.41211 -0.04540 23.62036 0.142010 -0.036007 -0.032455 0.41531 8.03093 18.90837 -0.006607 0.019992 -0.022523 2.19313 4.90490 23.62036 0.142010 -0.036007 -0.032455 4.02055 3.08064 18.90837 -0.006607 0.019992 -0.022523 ----------------------------------------------------------------------------------- total drift: -0.006144 0.005731 -0.001720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9863593359 eV energy without entropy= -504.9863593359 energy(sigma->0) = -504.98635934 d Force = 0.6456696E-02[ 0.367E-02, 0.924E-02] d Energy = 0.6516225E-02-0.595E-04 d Force =-0.1787794E+02[-0.179E+02,-0.179E+02] d Ewald =-0.1787793E+02-0.733E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006516 1 .order -0.006457 -0.009241 -0.003673 (g-gl).g = 0.247E-01 g.g = 0.235E-01 gl.gl = 0.270E-01 g(Force) = 0.235E-01 g(Stress)= 0.000E+00 ortho = 0.280E-03 gamma = 0.91695 trial = 0.38900 opt step = 0.62170 (harmonic = 0.64555) maximal distance =0.00796681 next E = -504.987471 (d E = -0.00763) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 472( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1189314E-02 (-0.1027195E+00) number of electron 319.9999996 magnetization augmentation part 24.2955702 magnetization free energy = -0.499545122057E+03 energy without entropy= -0.499545122057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 472( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2340715E-02 (-0.2696455E-02) number of electron 319.9999996 magnetization augmentation part 24.2931814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.499547462772E+03 energy without entropy= -0.499547462772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 472( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2319105E-03 (-0.7245743E-04) number of electron 319.9999996 magnetization augmentation part 24.2944813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 0.9421 2.0516 free energy = -0.499547230862E+03 energy without entropy= -0.499547230862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 472( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3175394E-04 (-0.5379060E-04) number of electron 319.9999996 magnetization augmentation part 24.2954377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 2.1964 0.9260 0.9260 free energy = -0.499547199108E+03 energy without entropy= -0.499547199108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 472( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6533221E-05 (-0.8545383E-05) number of electron 319.9999996 magnetization augmentation part 24.2954377 magnetization free energy = -0.499547192574E+03 energy without entropy= -0.499547192574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6748 2 -41.6748 3 -44.7785 4 -44.7785 5-100.1502 6 -96.4450 7-100.1502 8 -96.4450 9 -79.9048 10 -75.9802 11 -79.9048 12 -75.9802 13 -80.2562 14 -75.9118 15 -80.2562 16 -75.9118 17 -79.4996 18 -76.4396 19 -79.4996 20 -76.4396 21 -79.8417 22 -76.3075 23 -79.8417 24 -76.3075 25 -78.4861 26 -76.9555 27 -78.4861 28 -76.9555 29 -78.5823 30 -76.8499 31 -78.5823 32 -76.8499 33 -77.5719 34 -77.3851 35 -77.5719 36 -77.3851 37 -80.8220 38 -80.7556 39 -80.8220 40 -80.7556 41 -80.7380 42 -80.7927 43 -80.7380 44 -80.7927 45 -81.3978 46 -80.0103 47 -81.3978 48 -80.0103 49 -42.4848 50 -39.7966 51 -42.4848 52 -39.7966 53 -42.2274 54 -39.8984 55 -42.2274 56 -39.8984 57 -42.1407 58 -40.1995 59 -42.1407 60 -40.1995 61 -42.2853 62 -40.0953 63 -42.2853 64 -40.0953 65 -41.5256 66 -39.8814 67 -41.5256 68 -39.8814 69 -40.0434 70 -41.0912 71 -40.0434 72 -41.0912 73 -43.6545 74 -44.2522 75 -43.6545 76 -44.2522 77 -44.2587 78 -44.0708 79 -44.2587 80 -44.0708 81 -44.1866 82 -44.1948 83 -44.1866 84 -44.1948 85 -43.5675 86 -44.3189 87 -43.5675 88 -44.3189 89 -45.1196 90 -43.4544 91 -45.1196 92 -43.4544 93 -45.1925 94 -43.2908 95 -45.1925 96 -43.2908 E-fermi : -2.1024 XC(G=0): -4.2116 alpha+bet : -3.1374 Fermi energy: -2.1024097361 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6097 2.00000 2 -28.5913 2.00000 3 -26.1287 2.00000 4 -26.0999 2.00000 5 -25.7549 2.00000 6 -25.6738 2.00000 7 -25.5921 2.00000 8 -25.5181 2.00000 9 -25.5114 2.00000 10 -25.3001 2.00000 11 -25.1601 2.00000 12 -25.1327 2.00000 13 -24.9660 2.00000 14 -24.9419 2.00000 15 -24.7120 2.00000 16 -24.7101 2.00000 17 -24.4520 2.00000 18 -24.4507 2.00000 19 -24.4448 2.00000 20 -24.4027 2.00000 21 -24.2096 2.00000 22 -24.1121 2.00000 23 -23.3401 2.00000 24 -23.3182 2.00000 25 -23.2185 2.00000 26 -23.2161 2.00000 27 -22.2588 2.00000 28 -22.2524 2.00000 29 -21.9562 2.00000 30 -21.9560 2.00000 31 -21.6955 2.00000 32 -21.5586 2.00000 33 -21.5136 2.00000 34 -21.4356 2.00000 35 -20.8844 2.00000 36 -20.6933 2.00000 37 -20.6841 2.00000 38 -20.6344 2.00000 39 -20.5162 2.00000 40 -20.4730 2.00000 41 -14.9093 2.00000 42 -14.5509 2.00000 43 -13.9902 2.00000 44 -13.8720 2.00000 45 -13.8066 2.00000 46 -13.7749 2.00000 47 -13.5519 2.00000 48 -13.2885 2.00000 49 -12.9937 2.00000 50 -12.9313 2.00000 51 -12.8786 2.00000 52 -12.8699 2.00000 53 -12.6853 2.00000 54 -12.6782 2.00000 55 -12.0517 2.00000 56 -11.9151 2.00000 57 -11.8837 2.00000 58 -11.7049 2.00000 59 -11.6658 2.00000 60 -11.2914 2.00000 61 -11.1985 2.00000 62 -11.1624 2.00000 63 -11.1591 2.00000 64 -10.9990 2.00000 65 -10.9664 2.00000 66 -10.9254 2.00000 67 -10.7927 2.00000 68 -10.6812 2.00000 69 -10.5628 2.00000 70 -10.5492 2.00000 71 -10.4118 2.00000 72 -10.3918 2.00000 73 -10.3287 2.00000 74 -10.2382 2.00000 75 -10.2091 2.00000 76 -10.0966 2.00000 77 -10.0245 2.00000 78 -9.8698 2.00000 79 -9.8611 2.00000 80 -9.8577 2.00000 81 -9.7592 2.00000 82 -9.7239 2.00000 83 -9.5012 2.00000 84 -9.3660 2.00000 85 -9.1091 2.00000 86 -8.9265 2.00000 87 -8.8895 2.00000 88 -8.6846 2.00000 89 -8.5986 2.00000 90 -8.5501 2.00000 91 -8.5025 2.00000 92 -8.4654 2.00000 93 -8.4064 2.00000 94 -8.3835 2.00000 95 -8.3101 2.00000 96 -8.2763 2.00000 97 -8.2500 2.00000 98 -8.1616 2.00000 99 -8.0573 2.00000 100 -8.0487 2.00000 101 -8.0472 2.00000 102 -7.9992 2.00000 103 -7.9651 2.00000 104 -7.9250 2.00000 105 -7.9009 2.00000 106 -7.8931 2.00000 107 -7.8221 2.00000 108 -7.8079 2.00000 109 -7.7486 2.00000 110 -7.6790 2.00000 111 -7.6486 2.00000 112 -7.6281 2.00000 113 -7.5750 2.00000 114 -7.5126 2.00000 115 -7.3864 2.00000 116 -7.2663 2.00000 117 -7.1153 2.00000 118 -6.9686 2.00000 119 -6.9420 2.00000 120 -6.8215 2.00000 121 -6.8126 2.00000 122 -6.7672 2.00000 123 -6.6928 2.00000 124 -6.6783 2.00000 125 -6.4594 2.00000 126 -6.4586 2.00000 127 -6.3377 2.00000 128 -6.3181 2.00000 129 -6.2665 2.00000 130 -6.2526 2.00000 131 -6.1074 2.00000 132 -6.0570 2.00000 133 -5.5324 2.00000 134 -5.4615 2.00000 135 -5.3469 2.00000 136 -5.2561 2.00000 137 -5.2375 2.00000 138 -5.1278 2.00000 139 -5.0323 2.00000 140 -4.7856 2.00000 141 -4.7208 2.00000 142 -4.6930 2.00000 143 -4.5440 2.00000 144 -4.5217 2.00000 145 -4.4096 2.00000 146 -4.3964 2.00000 147 -4.2196 2.00000 148 -4.2102 2.00000 149 -4.1867 2.00000 150 -4.1329 2.00000 151 -4.0544 2.00000 152 -4.0487 2.00000 153 -3.7271 2.00000 154 -3.6467 2.00000 155 -2.7473 2.00000 156 -2.7120 2.00000 157 -2.6338 2.00000 158 -2.5296 2.00000 159 -2.3819 2.00000 160 -2.3687 2.00000 161 -1.3486 0.00000 162 0.0203 0.00000 163 0.2020 0.00000 164 0.5717 0.00000 165 1.1712 0.00000 166 1.4373 0.00000 167 1.8785 0.00000 168 1.8853 0.00000 169 1.9709 0.00000 170 2.0719 0.00000 171 2.1100 0.00000 172 2.3574 0.00000 173 2.4603 0.00000 174 2.5139 0.00000 175 2.6291 0.00000 176 2.7711 0.00000 177 2.8771 0.00000 178 2.8793 0.00000 179 2.9623 0.00000 180 3.0693 0.00000 181 3.1305 0.00000 182 3.2081 0.00000 183 3.2695 0.00000 184 3.3367 0.00000 185 3.4071 0.00000 186 3.5724 0.00000 187 3.6106 0.00000 188 3.8017 0.00000 189 3.8583 0.00000 190 3.8801 0.00000 191 3.9601 0.00000 192 4.0400 0.00000 193 4.0917 0.00000 194 4.1565 0.00000 195 4.2423 0.00000 196 4.2525 0.00000 197 4.3136 0.00000 198 4.4408 0.00000 199 4.4979 0.00000 200 4.5757 0.00000 201 4.8591 0.00000 202 4.9397 0.00000 203 5.0699 0.00000 204 5.1167 0.00000 205 5.1307 0.00000 206 5.1773 0.00000 207 5.2670 0.00000 208 5.2981 0.00000 209 5.3677 0.00000 210 5.3693 0.00000 211 5.3975 0.00000 212 5.4727 0.00000 213 5.4937 0.00000 214 5.5143 0.00000 215 5.6344 0.00000 216 5.6565 0.00000 217 5.6691 0.00000 218 5.7705 0.00000 219 5.7749 0.00000 220 5.7978 0.00000 221 5.8219 0.00000 222 5.9062 0.00000 223 6.0135 0.00000 224 6.0557 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.6031 2.00000 2 -28.5938 2.00000 3 -26.1198 2.00000 4 -26.1053 2.00000 5 -25.7431 2.00000 6 -25.7058 2.00000 7 -25.5685 2.00000 8 -25.5294 2.00000 9 -25.4692 2.00000 10 -25.3607 2.00000 11 -25.1632 2.00000 12 -25.1486 2.00000 13 -24.9593 2.00000 14 -24.9473 2.00000 15 -24.7542 2.00000 16 -24.7460 2.00000 17 -24.5285 2.00000 18 -24.5113 2.00000 19 -24.3048 2.00000 20 -24.2825 2.00000 21 -24.1890 2.00000 22 -24.1204 2.00000 23 -23.3350 2.00000 24 -23.3239 2.00000 25 -23.2186 2.00000 26 -23.2173 2.00000 27 -22.2541 2.00000 28 -22.2512 2.00000 29 -21.9863 2.00000 30 -21.9833 2.00000 31 -21.6516 2.00000 32 -21.5621 2.00000 33 -21.5004 2.00000 34 -21.4396 2.00000 35 -20.8301 2.00000 36 -20.7312 2.00000 37 -20.6752 2.00000 38 -20.6420 2.00000 39 -20.5127 2.00000 40 -20.4934 2.00000 41 -14.8772 2.00000 42 -14.7125 2.00000 43 -13.9834 2.00000 44 -13.9136 2.00000 45 -13.8075 2.00000 46 -13.7888 2.00000 47 -13.4227 2.00000 48 -13.3285 2.00000 49 -13.1649 2.00000 50 -13.1526 2.00000 51 -12.8836 2.00000 52 -12.8616 2.00000 53 -12.6184 2.00000 54 -12.5596 2.00000 55 -11.9939 2.00000 56 -11.9827 2.00000 57 -11.6688 2.00000 58 -11.5758 2.00000 59 -11.5604 2.00000 60 -11.3463 2.00000 61 -11.1928 2.00000 62 -11.1655 2.00000 63 -11.1288 2.00000 64 -11.0412 2.00000 65 -10.9486 2.00000 66 -10.9361 2.00000 67 -10.8196 2.00000 68 -10.6878 2.00000 69 -10.5048 2.00000 70 -10.5039 2.00000 71 -10.3502 2.00000 72 -10.3167 2.00000 73 -10.2363 2.00000 74 -10.2032 2.00000 75 -10.2007 2.00000 76 -10.1570 2.00000 77 -10.0971 2.00000 78 -10.0302 2.00000 79 -9.8258 2.00000 80 -9.8054 2.00000 81 -9.7482 2.00000 82 -9.6937 2.00000 83 -9.4580 2.00000 84 -9.4089 2.00000 85 -9.1019 2.00000 86 -8.9985 2.00000 87 -8.8523 2.00000 88 -8.7327 2.00000 89 -8.6375 2.00000 90 -8.5722 2.00000 91 -8.4477 2.00000 92 -8.4004 2.00000 93 -8.3966 2.00000 94 -8.3620 2.00000 95 -8.2848 2.00000 96 -8.2676 2.00000 97 -8.2053 2.00000 98 -8.1557 2.00000 99 -8.1137 2.00000 100 -8.0990 2.00000 101 -8.0869 2.00000 102 -8.0411 2.00000 103 -8.0258 2.00000 104 -7.9986 2.00000 105 -7.9237 2.00000 106 -7.8482 2.00000 107 -7.8196 2.00000 108 -7.7436 2.00000 109 -7.7043 2.00000 110 -7.6943 2.00000 111 -7.6641 2.00000 112 -7.6402 2.00000 113 -7.5690 2.00000 114 -7.5583 2.00000 115 -7.4744 2.00000 116 -7.4294 2.00000 117 -7.0323 2.00000 118 -7.0029 2.00000 119 -6.8857 2.00000 120 -6.8272 2.00000 121 -6.8102 2.00000 122 -6.7726 2.00000 123 -6.6295 2.00000 124 -6.5985 2.00000 125 -6.4712 2.00000 126 -6.4558 2.00000 127 -6.3938 2.00000 128 -6.3255 2.00000 129 -6.2864 2.00000 130 -6.2655 2.00000 131 -6.1683 2.00000 132 -6.1463 2.00000 133 -5.5491 2.00000 134 -5.5045 2.00000 135 -5.3317 2.00000 136 -5.2694 2.00000 137 -5.1645 2.00000 138 -5.1179 2.00000 139 -4.9685 2.00000 140 -4.8586 2.00000 141 -4.7165 2.00000 142 -4.7071 2.00000 143 -4.5579 2.00000 144 -4.5539 2.00000 145 -4.4265 2.00000 146 -4.4221 2.00000 147 -4.2503 2.00000 148 -4.2417 2.00000 149 -4.1555 2.00000 150 -4.0921 2.00000 151 -4.0505 2.00000 152 -4.0298 2.00000 153 -3.7033 2.00000 154 -3.6604 2.00000 155 -2.7309 2.00000 156 -2.7150 2.00000 157 -2.6080 2.00000 158 -2.5551 2.00000 159 -2.3837 2.00000 160 -2.3758 2.00000 161 -0.9504 0.00000 162 -0.1228 0.00000 163 0.5318 0.00000 164 0.6184 0.00000 165 0.9352 0.00000 166 1.3814 0.00000 167 1.6273 0.00000 168 1.7193 0.00000 169 1.9147 0.00000 170 2.1490 0.00000 171 2.2136 0.00000 172 2.3763 0.00000 173 2.5261 0.00000 174 2.5961 0.00000 175 2.6097 0.00000 176 2.6953 0.00000 177 2.8512 0.00000 178 2.9609 0.00000 179 3.0599 0.00000 180 3.0964 0.00000 181 3.1308 0.00000 182 3.1678 0.00000 183 3.3361 0.00000 184 3.4007 0.00000 185 3.4189 0.00000 186 3.5609 0.00000 187 3.5731 0.00000 188 3.6403 0.00000 189 3.7554 0.00000 190 3.9023 0.00000 191 4.0687 0.00000 192 4.1485 0.00000 193 4.2296 0.00000 194 4.2889 0.00000 195 4.3287 0.00000 196 4.4346 0.00000 197 4.4785 0.00000 198 4.4981 0.00000 199 4.5969 0.00000 200 4.6567 0.00000 201 4.7055 0.00000 202 4.8466 0.00000 203 4.8900 0.00000 204 4.9823 0.00000 205 4.9841 0.00000 206 5.1498 0.00000 207 5.1731 0.00000 208 5.2296 0.00000 209 5.2508 0.00000 210 5.3079 0.00000 211 5.3434 0.00000 212 5.4011 0.00000 213 5.4665 0.00000 214 5.5825 0.00000 215 5.6284 0.00000 216 5.6502 0.00000 217 5.7395 0.00000 218 5.7820 0.00000 219 5.7949 0.00000 220 5.8639 0.00000 221 5.9175 0.00000 222 5.9213 0.00000 223 5.9877 0.00000 224 6.0247 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.6005 2.00000 2 -28.6005 2.00000 3 -26.1132 2.00000 4 -26.1132 2.00000 5 -25.7168 2.00000 6 -25.7168 2.00000 7 -25.6066 2.00000 8 -25.6066 2.00000 9 -25.3167 2.00000 10 -25.3167 2.00000 11 -25.1877 2.00000 12 -25.1877 2.00000 13 -24.9541 2.00000 14 -24.9541 2.00000 15 -24.7103 2.00000 16 -24.7103 2.00000 17 -24.4516 2.00000 18 -24.4516 2.00000 19 -24.4222 2.00000 20 -24.4222 2.00000 21 -24.1574 2.00000 22 -24.1574 2.00000 23 -23.3290 2.00000 24 -23.3290 2.00000 25 -23.2180 2.00000 26 -23.2180 2.00000 27 -22.2554 2.00000 28 -22.2554 2.00000 29 -21.9563 2.00000 30 -21.9563 2.00000 31 -21.6132 2.00000 32 -21.6132 2.00000 33 -21.5018 2.00000 34 -21.5018 2.00000 35 -20.7760 2.00000 36 -20.7760 2.00000 37 -20.6569 2.00000 38 -20.6569 2.00000 39 -20.4962 2.00000 40 -20.4962 2.00000 41 -14.7751 2.00000 42 -14.7751 2.00000 43 -13.8630 2.00000 44 -13.8630 2.00000 45 -13.6963 2.00000 46 -13.6963 2.00000 47 -13.5500 2.00000 48 -13.5500 2.00000 49 -12.9677 2.00000 50 -12.9677 2.00000 51 -12.8533 2.00000 52 -12.8533 2.00000 53 -12.7323 2.00000 54 -12.7323 2.00000 55 -11.9456 2.00000 56 -11.9456 2.00000 57 -11.7455 2.00000 58 -11.7455 2.00000 59 -11.5307 2.00000 60 -11.5307 2.00000 61 -11.1801 2.00000 62 -11.1801 2.00000 63 -11.0862 2.00000 64 -11.0862 2.00000 65 -10.9244 2.00000 66 -10.9244 2.00000 67 -10.7999 2.00000 68 -10.7999 2.00000 69 -10.5227 2.00000 70 -10.5227 2.00000 71 -10.4004 2.00000 72 -10.4004 2.00000 73 -10.2473 2.00000 74 -10.2473 2.00000 75 -10.1828 2.00000 76 -10.1828 2.00000 77 -9.8772 2.00000 78 -9.8772 2.00000 79 -9.8582 2.00000 80 -9.8582 2.00000 81 -9.8263 2.00000 82 -9.8263 2.00000 83 -9.3742 2.00000 84 -9.3742 2.00000 85 -9.1030 2.00000 86 -9.1030 2.00000 87 -8.7283 2.00000 88 -8.7283 2.00000 89 -8.5739 2.00000 90 -8.5739 2.00000 91 -8.4723 2.00000 92 -8.4723 2.00000 93 -8.3595 2.00000 94 -8.3595 2.00000 95 -8.3012 2.00000 96 -8.3012 2.00000 97 -8.1715 2.00000 98 -8.1715 2.00000 99 -8.0594 2.00000 100 -8.0594 2.00000 101 -8.0478 2.00000 102 -8.0478 2.00000 103 -7.9129 2.00000 104 -7.9129 2.00000 105 -7.8880 2.00000 106 -7.8880 2.00000 107 -7.8168 2.00000 108 -7.8168 2.00000 109 -7.7651 2.00000 110 -7.7651 2.00000 111 -7.6290 2.00000 112 -7.6290 2.00000 113 -7.5584 2.00000 114 -7.5584 2.00000 115 -7.4059 2.00000 116 -7.4059 2.00000 117 -7.0608 2.00000 118 -7.0608 2.00000 119 -6.9020 2.00000 120 -6.9020 2.00000 121 -6.7948 2.00000 122 -6.7948 2.00000 123 -6.5921 2.00000 124 -6.5921 2.00000 125 -6.4255 2.00000 126 -6.4255 2.00000 127 -6.3323 2.00000 128 -6.3323 2.00000 129 -6.2887 2.00000 130 -6.2887 2.00000 131 -6.0904 2.00000 132 -6.0904 2.00000 133 -5.4853 2.00000 134 -5.4853 2.00000 135 -5.3029 2.00000 136 -5.3029 2.00000 137 -5.1828 2.00000 138 -5.1828 2.00000 139 -4.9173 2.00000 140 -4.9173 2.00000 141 -4.6670 2.00000 142 -4.6670 2.00000 143 -4.5577 2.00000 144 -4.5577 2.00000 145 -4.4011 2.00000 146 -4.4011 2.00000 147 -4.2428 2.00000 148 -4.2428 2.00000 149 -4.1224 2.00000 150 -4.1224 2.00000 151 -4.0755 2.00000 152 -4.0755 2.00000 153 -3.6882 2.00000 154 -3.6882 2.00000 155 -2.7243 2.00000 156 -2.7243 2.00000 157 -2.5824 2.00000 158 -2.5824 2.00000 159 -2.3814 2.00000 160 -2.3814 2.00000 161 -0.8748 0.00000 162 -0.8748 0.00000 163 0.5959 0.00000 164 0.5959 0.00000 165 1.4652 0.00000 166 1.4652 0.00000 167 1.6682 0.00000 168 1.6682 0.00000 169 2.0280 0.00000 170 2.0280 0.00000 171 2.2810 0.00000 172 2.2810 0.00000 173 2.6068 0.00000 174 2.6068 0.00000 175 2.6803 0.00000 176 2.6803 0.00000 177 2.8607 0.00000 178 2.8607 0.00000 179 3.0114 0.00000 180 3.0114 0.00000 181 3.1062 0.00000 182 3.1062 0.00000 183 3.3357 0.00000 184 3.3357 0.00000 185 3.4538 0.00000 186 3.4538 0.00000 187 3.6018 0.00000 188 3.6018 0.00000 189 3.8223 0.00000 190 3.8223 0.00000 191 3.9896 0.00000 192 3.9896 0.00000 193 4.3294 0.00000 194 4.3294 0.00000 195 4.3792 0.00000 196 4.3792 0.00000 197 4.4780 0.00000 198 4.4780 0.00000 199 4.6156 0.00000 200 4.6156 0.00000 201 4.8004 0.00000 202 4.8004 0.00000 203 4.9015 0.00000 204 4.9015 0.00000 205 4.9783 0.00000 206 4.9783 0.00000 207 5.2028 0.00000 208 5.2028 0.00000 209 5.3739 0.00000 210 5.3739 0.00000 211 5.4263 0.00000 212 5.4263 0.00000 213 5.4803 0.00000 214 5.4803 0.00000 215 5.6440 0.00000 216 5.6440 0.00000 217 5.7588 0.00000 218 5.7588 0.00000 219 5.9237 0.00000 220 5.9237 0.00000 221 6.0045 0.00000 222 6.0045 0.00000 223 6.0649 0.00000 224 6.0649 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5990 2.00000 2 -28.5979 2.00000 3 -26.1121 2.00000 4 -26.1101 2.00000 5 -25.7148 2.00000 6 -25.7042 2.00000 7 -25.6296 2.00000 8 -25.6171 2.00000 9 -25.3134 2.00000 10 -25.2928 2.00000 11 -25.2329 2.00000 12 -25.1787 2.00000 13 -24.9564 2.00000 14 -24.9502 2.00000 15 -24.7702 2.00000 16 -24.7509 2.00000 17 -24.5283 2.00000 18 -24.5058 2.00000 19 -24.2958 2.00000 20 -24.2920 2.00000 21 -24.1525 2.00000 22 -24.1492 2.00000 23 -23.3326 2.00000 24 -23.3253 2.00000 25 -23.2216 2.00000 26 -23.2155 2.00000 27 -22.2560 2.00000 28 -22.2498 2.00000 29 -21.9949 2.00000 30 -21.9787 2.00000 31 -21.6616 2.00000 32 -21.5377 2.00000 33 -21.4756 2.00000 34 -21.4639 2.00000 35 -20.8593 2.00000 36 -20.7374 2.00000 37 -20.6524 2.00000 38 -20.6429 2.00000 39 -20.5157 2.00000 40 -20.4867 2.00000 41 -14.8191 2.00000 42 -14.8052 2.00000 43 -13.8951 2.00000 44 -13.8767 2.00000 45 -13.7762 2.00000 46 -13.7660 2.00000 47 -13.4963 2.00000 48 -13.4484 2.00000 49 -13.1704 2.00000 50 -13.1304 2.00000 51 -12.8956 2.00000 52 -12.8728 2.00000 53 -12.6231 2.00000 54 -12.5650 2.00000 55 -11.9186 2.00000 56 -11.8224 2.00000 57 -11.7468 2.00000 58 -11.7163 2.00000 59 -11.5131 2.00000 60 -11.3426 2.00000 61 -11.2250 2.00000 62 -11.1400 2.00000 63 -11.0969 2.00000 64 -11.0872 2.00000 65 -10.9422 2.00000 66 -10.9172 2.00000 67 -10.8384 2.00000 68 -10.7184 2.00000 69 -10.5555 2.00000 70 -10.3931 2.00000 71 -10.3719 2.00000 72 -10.2435 2.00000 73 -10.2256 2.00000 74 -10.2220 2.00000 75 -10.2018 2.00000 76 -10.1944 2.00000 77 -10.0470 2.00000 78 -10.0258 2.00000 79 -9.8283 2.00000 80 -9.8059 2.00000 81 -9.7833 2.00000 82 -9.7497 2.00000 83 -9.4476 2.00000 84 -9.3099 2.00000 85 -9.1674 2.00000 86 -9.0863 2.00000 87 -8.7790 2.00000 88 -8.7728 2.00000 89 -8.6731 2.00000 90 -8.6018 2.00000 91 -8.4192 2.00000 92 -8.4109 2.00000 93 -8.3689 2.00000 94 -8.3616 2.00000 95 -8.2941 2.00000 96 -8.2778 2.00000 97 -8.1964 2.00000 98 -8.1825 2.00000 99 -8.1426 2.00000 100 -8.1333 2.00000 101 -8.0792 2.00000 102 -8.0239 2.00000 103 -8.0035 2.00000 104 -7.9041 2.00000 105 -7.8920 2.00000 106 -7.8456 2.00000 107 -7.8255 2.00000 108 -7.7612 2.00000 109 -7.7020 2.00000 110 -7.6784 2.00000 111 -7.6657 2.00000 112 -7.6634 2.00000 113 -7.5806 2.00000 114 -7.5458 2.00000 115 -7.4453 2.00000 116 -7.2976 2.00000 117 -7.1021 2.00000 118 -7.0025 2.00000 119 -6.9898 2.00000 120 -6.8393 2.00000 121 -6.8205 2.00000 122 -6.7715 2.00000 123 -6.6459 2.00000 124 -6.5113 2.00000 125 -6.4785 2.00000 126 -6.4380 2.00000 127 -6.4206 2.00000 128 -6.3674 2.00000 129 -6.2807 2.00000 130 -6.2667 2.00000 131 -6.1571 2.00000 132 -6.1459 2.00000 133 -5.5760 2.00000 134 -5.4836 2.00000 135 -5.3346 2.00000 136 -5.2475 2.00000 137 -5.1496 2.00000 138 -5.1428 2.00000 139 -4.9766 2.00000 140 -4.8670 2.00000 141 -4.6972 2.00000 142 -4.6930 2.00000 143 -4.5874 2.00000 144 -4.5723 2.00000 145 -4.4860 2.00000 146 -4.3629 2.00000 147 -4.2115 2.00000 148 -4.2046 2.00000 149 -4.1451 2.00000 150 -4.1365 2.00000 151 -4.1108 2.00000 152 -3.9946 2.00000 153 -3.7041 2.00000 154 -3.6552 2.00000 155 -2.7242 2.00000 156 -2.7212 2.00000 157 -2.6282 2.00000 158 -2.5321 2.00000 159 -2.3948 2.00000 160 -2.3611 2.00000 161 -0.5832 0.00000 162 -0.5376 0.00000 163 0.3903 0.00000 164 0.5379 0.00000 165 1.1035 0.00000 166 1.1600 0.00000 167 1.7524 0.00000 168 1.9102 0.00000 169 2.0511 0.00000 170 2.1189 0.00000 171 2.2149 0.00000 172 2.3678 0.00000 173 2.5075 0.00000 174 2.5608 0.00000 175 2.7484 0.00000 176 2.7885 0.00000 177 2.9100 0.00000 178 2.9554 0.00000 179 3.0713 0.00000 180 3.1279 0.00000 181 3.1726 0.00000 182 3.2012 0.00000 183 3.3612 0.00000 184 3.3695 0.00000 185 3.4673 0.00000 186 3.5776 0.00000 187 3.5935 0.00000 188 3.6686 0.00000 189 3.7168 0.00000 190 3.7707 0.00000 191 3.9559 0.00000 192 4.0170 0.00000 193 4.1577 0.00000 194 4.1993 0.00000 195 4.2883 0.00000 196 4.3930 0.00000 197 4.5205 0.00000 198 4.5444 0.00000 199 4.6866 0.00000 200 4.6894 0.00000 201 4.8084 0.00000 202 4.8332 0.00000 203 4.8409 0.00000 204 4.8730 0.00000 205 4.9611 0.00000 206 5.0614 0.00000 207 5.0800 0.00000 208 5.1405 0.00000 209 5.2432 0.00000 210 5.3474 0.00000 211 5.4084 0.00000 212 5.4463 0.00000 213 5.5129 0.00000 214 5.5394 0.00000 215 5.5669 0.00000 216 5.5789 0.00000 217 5.6735 0.00000 218 5.7264 0.00000 219 5.7628 0.00000 220 5.7960 0.00000 221 5.8168 0.00000 222 5.8925 0.00000 223 5.9157 0.00000 224 5.9771 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.978 -0.001 0.009 -0.009 -0.003 0.020 -0.018 -0.000 -0.001 6.907 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.907 0.001 -0.001 10.344 0.002 -0.002 -0.009 -0.001 0.001 6.907 -0.001 0.002 10.343 -0.001 -0.003 10.344 -0.001 -0.001 14.567 -0.001 -0.002 0.005 0.020 -0.001 10.344 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.343 -0.002 0.003 14.566 -0.000 -0.001 -0.006 0.001 0.000 -0.006 0.001 0.000 -0.000 -0.001 0.006 -0.000 0.001 0.007 -0.000 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.888 -0.042 0.002 -0.032 0.028 -0.001 0.004 -0.005 0.001 0.012 -0.009 -0.023 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.002 -0.000 0.096 0.006 0.001 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.005 -0.011 -0.032 0.001 0.006 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.002 -0.000 0.014 -0.006 0.028 -0.002 0.001 -0.013 0.113 -0.000 0.002 -0.012 -0.008 -0.004 0.005 -0.013 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.001 -0.000 0.002 -0.006 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.023 0.001 -0.005 0.014 -0.013 0.000 -0.002 0.001 0.011 0.005 -0.003 0.044 -0.013 0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288204 Edisp (eV): -5.44044 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81775.76809 82283.86515-88855.66308 -366.49086 233.04622 476.15542 Hartree 86514.34826 86904.47845-80998.20771 -231.88644 95.83486 289.53954 E(xc) -1471.46532 -1470.79353 -1473.92233 -0.60444 0.70028 1.40783 Local ************************165490.78507 584.16089 -286.82159 -733.22350 n-local -842.36338 -834.96685 -859.55563 -2.03225 -2.97551 1.15860 augment 207.51344 208.43404 219.93272 0.83242 -2.85146 -1.88083 Kinetic 6077.67253 6078.86955 6268.59582 14.22441 -36.98666 -32.33378 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83201 -6.81974 -5.94645 0.14831 -0.13606 0.04098 ------------------------------------------------------------------------------------- Total 5.41870 3.18969 -1.24293 -1.64797 -0.18991 0.86427 in kB 4.67744 2.75334 -1.07290 -1.42253 -0.16393 0.74604 external pressure = 2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.579E+01 -.142E+01 0.150E+03 -.479E+01 0.154E+01 -.151E+03 -.101E+01 -.111E+00 0.109E+01 -.224E-04 -.181E-04 0.354E-03 0.579E+01 -.142E+01 0.150E+03 -.479E+01 0.154E+01 -.151E+03 -.101E+01 -.111E+00 0.109E+01 -.224E-04 -.181E-04 0.354E-03 -.593E+01 0.172E+01 -.290E+03 0.573E+01 -.222E+01 0.289E+03 0.201E+00 0.522E+00 0.116E+01 0.236E-03 0.516E-04 -.122E-02 -.593E+01 0.172E+01 -.290E+03 0.573E+01 -.222E+01 0.289E+03 0.201E+00 0.522E+00 0.116E+01 0.236E-03 0.516E-04 -.122E-02 -.283E+01 -.146E+01 -.298E+03 0.236E+01 0.327E+01 0.293E+03 0.431E+00 -.194E+01 0.599E+01 0.293E-03 0.138E-02 -.407E-02 -.478E+01 0.788E+01 0.995E+03 0.323E+01 -.900E+01 -.999E+03 0.172E+01 0.914E+00 0.425E+01 0.381E-03 -.187E-02 0.247E-02 -.283E+01 -.146E+01 -.298E+03 0.236E+01 0.327E+01 0.293E+03 0.431E+00 -.194E+01 0.599E+01 0.293E-03 0.138E-02 -.407E-02 -.478E+01 0.788E+01 0.995E+03 0.323E+01 -.900E+01 -.999E+03 0.172E+01 0.914E+00 0.425E+01 0.381E-03 -.187E-02 0.247E-02 -.190E+03 0.120E+03 -.224E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.225E+02 0.758E+01 0.138E-03 -.369E-03 -.278E-02 0.206E+03 -.118E+03 0.123E+04 -.241E+03 0.141E+03 -.126E+04 0.346E+02 -.230E+02 0.274E+02 0.133E-01 -.149E-01 0.456E-02 -.190E+03 0.120E+03 -.224E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.225E+02 0.758E+01 0.138E-03 -.369E-03 -.278E-02 0.206E+03 -.118E+03 0.123E+04 -.241E+03 0.141E+03 -.126E+04 0.346E+02 -.230E+02 0.274E+02 0.133E-01 -.149E-01 0.456E-02 0.795E+01 -.825E+02 -.881E+03 -.857E+01 0.924E+02 0.911E+03 0.627E+00 -.984E+01 -.304E+02 -.468E-03 -.679E-04 -.230E-02 -.265E+02 0.238E+03 0.122E+04 0.317E+02 -.280E+03 -.125E+04 -.523E+01 0.421E+02 0.265E+02 0.571E-02 0.102E-02 0.853E-02 0.795E+01 -.825E+02 -.881E+03 -.857E+01 0.924E+02 0.911E+03 0.627E+00 -.984E+01 -.304E+02 -.468E-03 -.679E-04 -.230E-02 -.265E+02 0.238E+03 0.122E+04 0.317E+02 -.280E+03 -.125E+04 -.523E+01 0.421E+02 0.265E+02 0.571E-02 0.102E-02 0.853E-02 -.195E+02 -.211E+03 0.873E+01 0.234E+02 0.253E+03 -.381E+02 -.390E+01 -.420E+02 0.294E+02 0.641E-03 -.675E-03 -.918E-03 0.818E+02 0.792E+02 0.447E+03 -.914E+02 -.903E+02 -.415E+03 0.953E+01 0.111E+02 -.318E+02 0.384E-02 0.521E-03 -.578E-02 -.195E+02 -.211E+03 0.873E+01 0.234E+02 0.253E+03 -.381E+02 -.390E+01 -.420E+02 0.294E+02 0.641E-03 -.675E-03 -.918E-03 0.818E+02 0.792E+02 0.447E+03 -.914E+02 -.903E+02 -.415E+03 0.953E+01 0.111E+02 -.318E+02 0.384E-02 0.521E-03 -.578E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.176E+03 0.345E+02 0.251E+02 0.128E+02 -.748E-03 0.359E-03 -.484E-02 -.230E+03 -.117E+03 0.104E+04 0.264E+03 0.139E+03 -.105E+04 -.336E+02 -.220E+02 0.797E+01 -.888E-02 -.982E-02 0.183E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.176E+03 0.345E+02 0.251E+02 0.128E+02 -.748E-03 0.359E-03 -.484E-02 -.230E+03 -.117E+03 0.104E+04 0.264E+03 0.139E+03 -.105E+04 -.336E+02 -.220E+02 0.797E+01 -.888E-02 -.982E-02 0.183E-02 -.241E+01 -.183E+02 0.185E+03 -.132E+02 0.892E+01 -.219E+03 0.157E+02 0.931E+01 0.338E+02 -.144E-02 -.145E-02 -.164E-02 0.236E+02 0.126E+02 0.644E+03 -.230E+02 -.135E+02 -.613E+03 -.665E+00 0.101E+01 -.314E+02 0.102E-02 0.553E-02 -.195E-02 -.241E+01 -.183E+02 0.185E+03 -.132E+02 0.892E+01 -.219E+03 0.157E+02 0.931E+01 0.338E+02 -.144E-02 -.145E-02 -.164E-02 0.236E+02 0.126E+02 0.644E+03 -.230E+02 -.135E+02 -.613E+03 -.665E+00 0.101E+01 -.314E+02 0.102E-02 0.553E-02 -.195E-02 -.281E+02 0.584E+02 0.119E+03 0.570E+02 -.816E+02 -.987E+02 -.289E+02 0.232E+02 -.199E+02 -.166E-02 -.265E-02 -.552E-02 0.509E+02 -.496E+02 0.785E+03 -.777E+02 0.597E+02 -.779E+03 0.268E+02 -.101E+02 -.625E+01 0.105E-02 0.306E-02 0.105E-02 -.281E+02 0.584E+02 0.119E+03 0.570E+02 -.816E+02 -.987E+02 -.289E+02 0.232E+02 -.199E+02 -.166E-02 -.265E-02 -.552E-02 0.509E+02 -.496E+02 0.785E+03 -.777E+02 0.597E+02 -.779E+03 0.268E+02 -.101E+02 -.625E+01 0.105E-02 0.306E-02 0.105E-02 0.524E+02 -.292E+02 0.176E+03 -.748E+02 0.408E+02 -.148E+03 0.223E+02 -.116E+02 -.282E+02 -.172E-02 0.287E-02 0.110E-02 -.476E+02 -.174E+02 0.497E+03 0.339E+02 0.511E+01 -.469E+03 0.137E+02 0.123E+02 -.279E+02 0.391E-02 0.464E-03 0.455E-02 0.524E+02 -.292E+02 0.176E+03 -.748E+02 0.408E+02 -.148E+03 0.223E+02 -.116E+02 -.282E+02 -.172E-02 0.287E-02 0.110E-02 -.476E+02 -.174E+02 0.497E+03 0.339E+02 0.511E+01 -.469E+03 0.137E+02 0.123E+02 -.279E+02 0.391E-02 0.464E-03 0.455E-02 -.634E+01 0.704E+00 -.812E+03 -.110E+02 0.213E+01 0.840E+03 0.173E+02 -.281E+01 -.281E+02 -.823E-03 0.172E-02 0.331E-03 0.493E+02 -.106E+02 -.110E+04 -.675E+02 0.258E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.758E-03 -.183E-02 -.199E-02 -.634E+01 0.704E+00 -.812E+03 -.110E+02 0.213E+01 0.840E+03 0.173E+02 -.281E+01 -.281E+02 -.823E-03 0.172E-02 0.331E-03 0.493E+02 -.106E+02 -.110E+04 -.675E+02 0.258E+02 0.113E+04 0.182E+02 -.152E+02 -.313E+02 -.758E-03 -.183E-02 -.199E-02 -.132E+01 -.290E+01 -.740E+03 0.187E+02 0.625E+01 0.766E+03 -.175E+02 -.330E+01 -.268E+02 -.816E-03 0.208E-02 -.380E-02 -.357E+02 0.132E+02 -.110E+04 0.561E+02 0.690E+01 0.113E+04 -.203E+02 -.201E+02 -.258E+02 -.418E-02 -.232E-02 -.450E-02 -.132E+01 -.290E+01 -.740E+03 0.187E+02 0.625E+01 0.766E+03 -.175E+02 -.330E+01 -.268E+02 -.816E-03 0.208E-02 -.380E-02 -.357E+02 0.132E+02 -.110E+04 0.561E+02 0.690E+01 0.113E+04 -.203E+02 -.201E+02 -.258E+02 -.418E-02 -.232E-02 -.450E-02 -.583E+02 0.137E+00 -.114E+04 0.972E+02 -.141E+02 0.113E+04 -.390E+02 0.139E+02 0.951E+01 -.244E-02 0.572E-02 -.335E-02 0.750E+01 -.761E+01 -.415E+03 -.635E+01 0.208E+02 0.442E+03 -.117E+01 -.132E+02 -.266E+02 0.310E-03 -.747E-03 -.480E-02 -.583E+02 0.137E+00 -.114E+04 0.972E+02 -.141E+02 0.113E+04 -.390E+02 0.139E+02 0.951E+01 -.244E-02 0.572E-02 -.335E-02 0.750E+01 -.761E+01 -.415E+03 -.635E+01 0.208E+02 0.442E+03 -.117E+01 -.132E+02 -.266E+02 0.310E-03 -.747E-03 -.480E-02 0.683E+01 -.593E+02 -.211E+02 -.847E+01 0.661E+02 0.256E+02 0.163E+01 -.686E+01 -.454E+01 0.707E-04 -.139E-03 -.503E-03 -.478E+01 0.222E+02 0.173E+03 0.730E+01 -.264E+02 -.178E+03 -.251E+01 0.414E+01 0.429E+01 0.218E-03 0.441E-04 0.269E-03 0.683E+01 -.593E+02 -.211E+02 -.847E+01 0.661E+02 0.256E+02 0.163E+01 -.686E+01 -.454E+01 0.707E-04 -.139E-03 -.503E-03 -.478E+01 0.222E+02 0.173E+03 0.730E+01 -.264E+02 -.178E+03 -.251E+01 0.414E+01 0.429E+01 0.218E-03 0.441E-04 0.269E-03 -.479E+02 0.253E+02 -.809E+01 0.539E+02 -.294E+02 0.116E+02 -.608E+01 0.421E+01 -.350E+01 -.202E-03 0.401E-04 -.464E-03 0.261E+02 -.125E+02 0.173E+03 -.299E+02 0.161E+02 -.178E+03 0.384E+01 -.352E+01 0.435E+01 -.967E-04 0.634E-03 0.125E-03 -.479E+02 0.253E+02 -.809E+01 0.539E+02 -.294E+02 0.116E+02 -.608E+01 0.421E+01 -.350E+01 -.202E-03 0.401E-04 -.464E-03 0.261E+02 -.125E+02 0.173E+03 -.299E+02 0.161E+02 -.178E+03 0.384E+01 -.352E+01 0.435E+01 -.967E-04 0.634E-03 0.125E-03 0.557E+02 0.324E+02 0.874E+02 -.614E+02 -.350E+02 -.927E+02 0.568E+01 0.265E+01 0.531E+01 0.512E-04 -.161E-03 -.161E-03 -.360E+02 -.232E+02 0.110E+03 0.424E+02 0.271E+02 -.109E+03 -.630E+01 -.394E+01 -.104E+01 0.376E-03 0.538E-03 0.210E-03 0.557E+02 0.324E+02 0.874E+02 -.614E+02 -.350E+02 -.927E+02 0.568E+01 0.265E+01 0.531E+01 0.512E-04 -.161E-03 -.161E-03 -.360E+02 -.232E+02 0.110E+03 0.424E+02 0.271E+02 -.109E+03 -.630E+01 -.394E+01 -.104E+01 0.376E-03 0.538E-03 0.210E-03 0.179E+02 -.619E+02 0.330E+01 -.199E+02 0.698E+02 -.179E+01 0.200E+01 -.782E+01 -.150E+01 -.232E-03 0.272E-03 -.343E-03 -.136E+02 0.294E+02 0.192E+03 0.147E+02 -.354E+02 -.196E+03 -.114E+01 0.606E+01 0.435E+01 -.270E-03 -.915E-04 -.848E-04 0.179E+02 -.619E+02 0.330E+01 -.199E+02 0.698E+02 -.179E+01 0.200E+01 -.782E+01 -.150E+01 -.232E-03 0.272E-03 -.343E-03 -.136E+02 0.294E+02 0.192E+03 0.147E+02 -.354E+02 -.196E+03 -.114E+01 0.606E+01 0.435E+01 -.270E-03 -.915E-04 -.848E-04 -.724E+02 -.109E+02 0.653E+02 0.801E+02 0.113E+02 -.675E+02 -.769E+01 -.428E+00 0.223E+01 -.292E-03 0.637E-04 0.172E-03 0.161E+01 -.582E+01 0.157E+03 -.494E+01 0.641E+01 -.162E+03 0.334E+01 -.596E+00 0.465E+01 -.195E-03 -.343E-03 0.207E-03 -.724E+02 -.109E+02 0.653E+02 0.801E+02 0.113E+02 -.675E+02 -.769E+01 -.428E+00 0.223E+01 -.292E-03 0.637E-04 0.172E-03 0.161E+01 -.582E+01 0.157E+03 -.494E+01 0.641E+01 -.162E+03 0.334E+01 -.596E+00 0.465E+01 -.195E-03 -.343E-03 0.207E-03 0.263E+02 0.239E+02 0.773E+02 -.284E+02 -.276E+02 -.808E+02 0.203E+01 0.373E+01 0.350E+01 -.794E-04 -.179E-04 0.527E-04 -.602E+02 -.322E+02 0.114E+03 0.671E+02 0.359E+02 -.116E+03 -.694E+01 -.359E+01 0.187E+01 0.200E-03 -.147E-03 0.457E-03 0.263E+02 0.239E+02 0.773E+02 -.284E+02 -.276E+02 -.808E+02 0.203E+01 0.373E+01 0.350E+01 -.794E-04 -.179E-04 0.527E-04 -.602E+02 -.322E+02 0.114E+03 0.671E+02 0.359E+02 -.116E+03 -.694E+01 -.359E+01 0.187E+01 0.200E-03 -.147E-03 0.457E-03 0.838E-01 -.185E+02 -.531E+02 -.107E+01 0.226E+02 0.478E+02 0.986E+00 -.413E+01 0.528E+01 0.319E-05 -.138E-03 -.348E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.656E+02 0.133E+03 0.806E+00 0.686E+01 0.327E+01 0.909E-04 0.219E-03 -.244E-03 0.838E-01 -.185E+02 -.531E+02 -.107E+01 0.226E+02 0.478E+02 0.986E+00 -.413E+01 0.528E+01 0.319E-05 -.138E-03 -.348E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.656E+02 0.133E+03 0.806E+00 0.686E+01 0.327E+01 0.909E-04 0.219E-03 -.244E-03 -.494E+02 0.168E+02 -.109E+03 0.555E+02 -.211E+02 0.107E+03 -.611E+01 0.419E+01 0.164E+01 -.293E-03 0.242E-03 -.492E-03 -.446E+02 -.206E+02 -.148E+03 0.507E+02 0.230E+02 0.144E+03 -.605E+01 -.238E+01 0.317E+01 0.131E-03 -.707E-04 -.373E-03 -.494E+02 0.168E+02 -.109E+03 0.555E+02 -.211E+02 0.107E+03 -.611E+01 0.419E+01 0.164E+01 -.293E-03 0.242E-03 -.492E-03 -.446E+02 -.206E+02 -.148E+03 0.507E+02 0.230E+02 0.144E+03 -.605E+01 -.238E+01 0.317E+01 0.131E-03 -.707E-04 -.373E-03 0.483E+02 0.152E+02 -.103E+03 -.545E+02 -.194E+02 0.102E+03 0.617E+01 0.415E+01 0.129E+01 -.168E-03 -.180E-03 -.745E-03 0.501E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.634E+01 -.204E+01 0.346E+01 -.325E-03 -.140E-03 -.592E-03 0.483E+02 0.152E+02 -.103E+03 -.545E+02 -.194E+02 0.102E+03 0.617E+01 0.415E+01 0.129E+01 -.168E-03 -.180E-03 -.745E-03 0.501E+02 -.157E+02 -.148E+03 -.565E+02 0.177E+02 0.144E+03 0.634E+01 -.204E+01 0.346E+01 -.325E-03 -.140E-03 -.592E-03 -.314E+01 -.144E+02 -.371E+02 0.435E+01 0.182E+02 0.316E+02 -.121E+01 -.381E+01 0.554E+01 0.338E-04 0.322E-04 -.833E-03 -.150E+02 0.701E+02 -.165E+03 0.153E+02 -.778E+02 0.163E+03 -.373E+00 0.773E+01 0.156E+01 -.246E-03 -.345E-03 -.532E-03 -.314E+01 -.144E+02 -.371E+02 0.435E+01 0.182E+02 0.316E+02 -.121E+01 -.381E+01 0.554E+01 0.338E-04 0.322E-04 -.833E-03 -.150E+02 0.701E+02 -.165E+03 0.153E+02 -.778E+02 0.163E+03 -.373E+00 0.773E+01 0.156E+01 -.246E-03 -.345E-03 -.532E-03 0.230E+02 -.733E+02 -.182E+03 -.258E+02 0.809E+02 0.181E+03 0.276E+01 -.768E+01 0.126E+01 -.156E-04 0.328E-03 -.278E-03 0.402E+02 0.964E+01 -.778E+00 -.468E+02 -.111E+02 -.368E+01 0.662E+01 0.140E+01 0.444E+01 -.135E-04 0.450E-04 -.869E-03 0.230E+02 -.733E+02 -.182E+03 -.258E+02 0.809E+02 0.181E+03 0.276E+01 -.768E+01 0.126E+01 -.156E-04 0.328E-03 -.278E-03 0.402E+02 0.964E+01 -.778E+00 -.468E+02 -.111E+02 -.368E+01 0.662E+01 0.140E+01 0.444E+01 -.135E-04 0.450E-04 -.869E-03 0.556E+02 0.351E+02 -.238E+03 -.610E+02 -.391E+02 0.243E+03 0.555E+01 0.399E+01 -.478E+01 -.438E-03 -.399E-04 0.338E-03 -.325E+02 0.182E+02 -.101E+02 0.388E+02 -.206E+02 0.617E+01 -.630E+01 0.245E+01 0.388E+01 -.547E-04 0.721E-04 -.818E-03 0.556E+02 0.351E+02 -.238E+03 -.610E+02 -.391E+02 0.243E+03 0.555E+01 0.399E+01 -.478E+01 -.438E-03 -.399E-04 0.338E-03 -.325E+02 0.182E+02 -.101E+02 0.388E+02 -.206E+02 0.617E+01 -.630E+01 0.245E+01 0.388E+01 -.547E-04 0.721E-04 -.818E-03 ----------------------------------------------------------------------------------------------- -.110E+02 0.171E+02 0.194E+03 -.256E-12 0.000E+00 0.202E-11 0.110E+02 -.171E+02 -.194E+03 0.103E-01 -.224E-01 -.611E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02784 -0.19390 15.18480 0.006895 0.016421 -0.066853 3.57739 4.75640 15.18480 0.006895 0.016421 -0.066853 6.75104 9.18590 21.23101 -0.012267 0.022442 0.005429 3.14580 4.23560 21.23101 -0.012267 0.022442 0.005429 3.16295 8.15935 18.99095 -0.032238 -0.133174 0.061358 4.11747 1.39427 12.85658 0.167874 -0.203886 -0.062487 6.76819 3.20905 18.99095 -0.032238 -0.133174 0.061358 0.51223 6.34457 12.85658 0.167874 -0.203886 -0.062487 0.79418 2.38700 18.86908 -0.007192 0.040674 0.020950 6.65517 7.12761 12.23684 -0.202974 0.055191 -0.088126 4.39942 7.33729 18.86908 -0.007192 0.040674 0.020950 3.04993 2.17731 12.23684 -0.202974 0.055191 -0.088126 3.12127 8.65249 20.48619 0.005005 0.039173 -0.009842 4.34771 0.08845 12.23774 0.034702 -0.050880 -0.012559 6.72650 3.70219 20.48619 0.005005 0.039173 -0.009842 0.74247 5.03875 12.23774 0.034702 -0.050880 -0.012559 3.18759 9.34695 18.17137 0.009508 0.078155 -0.010928 3.71431 1.10561 14.32802 -0.020924 -0.068072 0.127109 6.79283 4.39665 18.17137 0.009508 0.078155 -0.010928 0.10907 6.05590 14.32802 -0.020924 -0.068072 0.127109 1.97849 7.29434 18.77905 0.040984 0.054067 0.011464 5.37826 2.21396 12.89835 0.087083 0.035341 0.034543 5.58372 2.34405 18.77905 0.040984 0.054067 0.011464 1.77302 7.16426 12.89835 0.087083 0.035341 0.034543 1.28040 0.62705 16.63129 -0.007051 -0.027948 0.020174 5.71435 8.67078 14.07058 -0.010560 0.077804 0.083473 4.88563 5.57734 16.63129 -0.007051 -0.027948 0.020174 2.10912 3.72048 14.07058 -0.010560 0.077804 0.083473 1.91228 4.93970 16.52393 -0.005805 0.025703 -0.003535 5.05310 4.65766 13.86937 -0.025820 0.005670 0.016101 5.51752 -0.01060 16.52393 -0.005805 0.025703 -0.003535 1.44786 9.60795 13.86937 -0.025820 0.005670 0.016101 0.72327 7.82641 16.00437 -0.014766 0.017522 -0.001373 6.94721 1.88677 14.83496 -0.031101 0.013934 0.008686 4.32851 2.87611 16.00437 -0.014766 0.017522 -0.001373 3.34198 6.83707 14.83496 -0.031101 0.013934 0.008686 1.11851 0.60799 20.76100 0.016868 0.013860 0.000800 1.03994 7.81898 21.90984 -0.046183 -0.022681 0.012390 4.72374 5.55828 20.76100 0.016868 0.013860 0.000800 4.64517 2.86869 21.90984 -0.046183 -0.022681 0.012390 1.55562 5.48162 20.56062 -0.037821 0.044390 -0.060425 1.62862 3.01810 22.03902 0.024537 -0.009101 -0.023047 5.16086 0.53132 20.56062 -0.037821 0.044390 -0.060425 5.23385 7.96840 22.03902 0.024537 -0.009101 -0.023047 2.86005 5.34926 23.06309 -0.033019 0.015268 0.024431 3.22246 3.39734 19.40166 -0.008316 -0.002633 -0.009847 6.46528 0.39896 23.06309 -0.033019 0.015268 0.024431 6.82770 8.34763 19.40166 -0.008316 -0.002633 -0.009847 1.10684 1.41502 17.17355 -0.042920 0.014002 -0.031509 6.11946 8.02083 13.39523 0.014139 -0.044701 -0.055787 4.71208 6.36531 17.17355 -0.042920 0.014002 -0.031509 2.51423 3.07054 13.39523 0.014139 -0.044701 -0.055787 2.00451 0.13773 17.07100 -0.040489 0.005116 0.009612 5.14694 9.20604 13.42046 0.013880 0.063054 -0.010208 5.60974 5.08803 17.07100 -0.040489 0.005116 0.009612 1.54170 4.25574 13.42046 0.013880 0.063054 -0.010208 1.22299 4.63929 15.89235 -0.038053 0.029201 -0.033240 5.89806 5.16592 14.00055 0.013426 -0.012334 0.001222 4.82823 9.58959 15.89235 -0.038053 0.029201 -0.033240 2.29283 0.21562 14.00055 0.013426 -0.012334 0.001222 1.66319 5.87293 16.69065 0.014201 0.004540 -0.006748 5.22062 3.85362 13.30645 0.024439 0.011942 -0.019313 5.26843 0.92263 16.69065 0.014201 0.004540 -0.006748 1.61538 8.80391 13.30645 0.024439 0.011942 -0.019313 1.66614 7.87551 15.72637 -0.026720 0.019938 0.008100 6.34441 2.00100 13.99605 -0.000948 -0.003889 0.010584 5.27137 2.92522 15.72637 -0.026720 0.019938 0.008100 2.73917 6.95129 13.99605 -0.000948 -0.003889 0.010584 0.37287 7.11597 15.31827 -0.005688 -0.003568 0.003517 0.58458 2.32631 14.59575 0.007263 0.035322 -0.016050 3.97811 2.16567 15.31827 -0.005688 -0.003568 0.003517 4.18981 7.27660 14.59575 0.007263 0.035322 -0.016050 0.97722 1.22521 19.96567 -0.007074 -0.038633 0.024628 0.94213 6.93107 21.47256 0.005094 0.008458 0.026408 4.58245 6.17551 19.96567 -0.007074 -0.038633 0.024628 4.54737 1.98077 21.47256 0.005094 0.008458 0.026408 1.91661 0.05935 20.53413 -0.009259 -0.013114 0.023059 1.87467 8.13978 21.45442 0.004859 0.001801 0.003372 5.52185 5.00965 20.53413 -0.009259 -0.013114 0.023059 5.47990 3.18949 21.45442 0.004859 0.001801 0.003372 0.74609 4.93317 20.37875 0.038268 0.034180 0.009956 0.78911 3.27741 21.56752 -0.015939 -0.034869 -0.054555 4.35133 -0.01712 20.37875 0.038268 0.034180 0.009956 4.39435 8.22770 21.56752 -0.015939 -0.034869 -0.054555 1.72651 6.05036 19.73739 0.011052 -0.020283 0.053676 1.66956 2.05292 21.83059 -0.006448 -0.029699 -0.015969 5.33175 1.10007 19.73739 0.011052 -0.020283 0.053676 5.27480 7.00322 21.83059 -0.006448 -0.029699 -0.015969 2.51162 6.25281 22.91975 0.003707 -0.058025 0.050655 2.42317 3.22168 18.85664 -0.004709 -0.004632 0.006667 6.11685 1.30251 22.91975 0.003707 -0.058025 0.050655 6.02840 8.17197 18.85664 -0.004709 -0.004632 0.006667 -1.41307 -0.04629 23.61904 0.145753 -0.016204 -0.040142 0.41493 8.03173 18.90764 0.004747 0.015157 -0.025820 2.19216 4.90400 23.61904 0.145753 -0.016204 -0.040142 4.02017 3.08143 18.90764 0.004747 0.015157 -0.025820 ----------------------------------------------------------------------------------- total drift: -0.000359 -0.006040 0.002849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9876318230 eV energy without entropy= -504.9876318230 energy(sigma->0) = -504.98763182 d Force = 0.1248563E-02[ 0.300E-03, 0.220E-02] d Energy = 0.1272487E-02-0.239E-04 d Force =-0.1069521E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1069521E+02-0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1743255E-02 (-0.1984823E+00) number of electron 319.9999999 magnetization augmentation part 24.2961910 magnetization free energy = -0.499548942363E+03 energy without entropy= -0.499548942363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4401740E-02 (-0.5087336E-02) number of electron 319.9999999 magnetization augmentation part 24.2959439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 0.9380 free energy = -0.499553344103E+03 energy without entropy= -0.499553344103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3628679E-03 (-0.1393402E-03) number of electron 319.9999999 magnetization augmentation part 24.2958866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 1.2000 1.2355 free energy = -0.499552981235E+03 energy without entropy= -0.499552981235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5813155E-04 (-0.6816731E-04) number of electron 319.9999999 magnetization augmentation part 24.2959908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 1.1036 1.1036 1.9045 free energy = -0.499552923104E+03 energy without entropy= -0.499552923104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5927737E-05 (-0.1499431E-04) number of electron 319.9999999 magnetization augmentation part 24.2958888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 2.3619 1.0488 1.0488 0.8934 free energy = -0.499552917176E+03 energy without entropy= -0.499552917176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 473( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2134984E-06 (-0.2350660E-05) number of electron 319.9999999 magnetization augmentation part 24.2958888 magnetization free energy = -0.499552917390E+03 energy without entropy= -0.499552917390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6682 2 -41.6682 3 -44.7786 4 -44.7786 5-100.1434 6 -96.4547 7-100.1434 8 -96.4547 9 -79.9021 10 -75.9738 11 -79.9021 12 -75.9738 13 -80.2532 14 -75.9372 15 -80.2532 16 -75.9372 17 -79.4817 18 -76.4387 19 -79.4817 20 -76.4387 21 -79.8407 22 -76.3207 23 -79.8407 24 -76.3207 25 -78.4819 26 -76.9509 27 -78.4819 28 -76.9509 29 -78.5744 30 -76.8502 31 -78.5744 32 -76.8502 33 -77.5708 34 -77.3807 35 -77.5708 36 -77.3807 37 -80.8210 38 -80.7498 39 -80.8210 40 -80.7498 41 -80.7357 42 -80.7861 43 -80.7357 44 -80.7861 45 -81.3954 46 -80.0082 47 -81.3954 48 -80.0082 49 -42.4801 50 -39.7916 51 -42.4801 52 -39.7916 53 -42.2279 54 -39.8807 55 -42.2279 56 -39.8807 57 -42.1313 58 -40.1978 59 -42.1313 60 -40.1978 61 -42.2820 62 -40.0952 63 -42.2820 64 -40.0952 65 -41.5240 66 -39.8766 67 -41.5240 68 -39.8766 69 -40.0474 70 -41.0770 71 -40.0474 72 -41.0770 73 -43.6587 74 -44.2520 75 -43.6587 76 -44.2520 77 -44.2525 78 -44.0646 79 -44.2525 80 -44.0646 81 -44.1827 82 -44.1872 83 -44.1827 84 -44.1872 85 -43.5756 86 -44.3167 87 -43.5756 88 -44.3167 89 -45.1353 90 -43.4528 91 -45.1353 92 -43.4528 93 -45.2084 94 -43.2908 95 -45.2084 96 -43.2908 E-fermi : -2.0946 XC(G=0): -4.1893 alpha+bet : -3.1374 Fermi energy: -2.0946212271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.6052 2.00000 2 -28.5868 2.00000 3 -26.1357 2.00000 4 -26.1081 2.00000 5 -25.7536 2.00000 6 -25.6724 2.00000 7 -25.5883 2.00000 8 -25.5173 2.00000 9 -25.5094 2.00000 10 -25.2970 2.00000 11 -25.1576 2.00000 12 -25.1301 2.00000 13 -24.9695 2.00000 14 -24.9455 2.00000 15 -24.7082 2.00000 16 -24.7050 2.00000 17 -24.4544 2.00000 18 -24.4429 2.00000 19 -24.4363 2.00000 20 -24.4005 2.00000 21 -24.2036 2.00000 22 -24.1100 2.00000 23 -23.3336 2.00000 24 -23.3110 2.00000 25 -23.2154 2.00000 26 -23.2137 2.00000 27 -22.2580 2.00000 28 -22.2512 2.00000 29 -21.9481 2.00000 30 -21.9473 2.00000 31 -21.6887 2.00000 32 -21.5564 2.00000 33 -21.5053 2.00000 34 -21.4334 2.00000 35 -20.8895 2.00000 36 -20.7020 2.00000 37 -20.7000 2.00000 38 -20.6261 2.00000 39 -20.5176 2.00000 40 -20.4742 2.00000 41 -14.9052 2.00000 42 -14.5450 2.00000 43 -13.9990 2.00000 44 -13.8907 2.00000 45 -13.8256 2.00000 46 -13.7850 2.00000 47 -13.5543 2.00000 48 -13.2864 2.00000 49 -12.9931 2.00000 50 -12.9294 2.00000 51 -12.8769 2.00000 52 -12.8687 2.00000 53 -12.6845 2.00000 54 -12.6782 2.00000 55 -12.0478 2.00000 56 -11.9095 2.00000 57 -11.8773 2.00000 58 -11.6970 2.00000 59 -11.6594 2.00000 60 -11.2860 2.00000 61 -11.1999 2.00000 62 -11.1567 2.00000 63 -11.1496 2.00000 64 -11.0037 2.00000 65 -10.9662 2.00000 66 -10.9258 2.00000 67 -10.7891 2.00000 68 -10.6780 2.00000 69 -10.5547 2.00000 70 -10.5484 2.00000 71 -10.4045 2.00000 72 -10.3852 2.00000 73 -10.3193 2.00000 74 -10.2372 2.00000 75 -10.2068 2.00000 76 -10.0862 2.00000 77 -10.0197 2.00000 78 -9.8656 2.00000 79 -9.8581 2.00000 80 -9.8537 2.00000 81 -9.7561 2.00000 82 -9.7163 2.00000 83 -9.5018 2.00000 84 -9.3661 2.00000 85 -9.1002 2.00000 86 -8.9271 2.00000 87 -8.8864 2.00000 88 -8.6814 2.00000 89 -8.5941 2.00000 90 -8.5470 2.00000 91 -8.4973 2.00000 92 -8.4656 2.00000 93 -8.4036 2.00000 94 -8.3825 2.00000 95 -8.3173 2.00000 96 -8.2731 2.00000 97 -8.2488 2.00000 98 -8.1584 2.00000 99 -8.0530 2.00000 100 -8.0429 2.00000 101 -8.0411 2.00000 102 -7.9941 2.00000 103 -7.9618 2.00000 104 -7.9218 2.00000 105 -7.8947 2.00000 106 -7.8904 2.00000 107 -7.8179 2.00000 108 -7.8026 2.00000 109 -7.7463 2.00000 110 -7.6815 2.00000 111 -7.6450 2.00000 112 -7.6233 2.00000 113 -7.5695 2.00000 114 -7.5095 2.00000 115 -7.3940 2.00000 116 -7.2612 2.00000 117 -7.1177 2.00000 118 -6.9698 2.00000 119 -6.9398 2.00000 120 -6.8189 2.00000 121 -6.8100 2.00000 122 -6.7652 2.00000 123 -6.6937 2.00000 124 -6.6757 2.00000 125 -6.4565 2.00000 126 -6.4558 2.00000 127 -6.3349 2.00000 128 -6.3079 2.00000 129 -6.2568 2.00000 130 -6.2506 2.00000 131 -6.1002 2.00000 132 -6.0504 2.00000 133 -5.5265 2.00000 134 -5.4551 2.00000 135 -5.3435 2.00000 136 -5.2509 2.00000 137 -5.2364 2.00000 138 -5.1269 2.00000 139 -5.0327 2.00000 140 -4.7863 2.00000 141 -4.7203 2.00000 142 -4.6925 2.00000 143 -4.5453 2.00000 144 -4.5244 2.00000 145 -4.4078 2.00000 146 -4.3994 2.00000 147 -4.2219 2.00000 148 -4.2184 2.00000 149 -4.1916 2.00000 150 -4.1361 2.00000 151 -4.0578 2.00000 152 -4.0531 2.00000 153 -3.7274 2.00000 154 -3.6464 2.00000 155 -2.7528 2.00000 156 -2.7173 2.00000 157 -2.6418 2.00000 158 -2.5358 2.00000 159 -2.3922 2.00000 160 -2.3778 2.00000 161 -1.3403 0.00000 162 0.0334 0.00000 163 0.2088 0.00000 164 0.5787 0.00000 165 1.1781 0.00000 166 1.4431 0.00000 167 1.8854 0.00000 168 1.8953 0.00000 169 1.9768 0.00000 170 2.0796 0.00000 171 2.1163 0.00000 172 2.3692 0.00000 173 2.4679 0.00000 174 2.5221 0.00000 175 2.6340 0.00000 176 2.7826 0.00000 177 2.8862 0.00000 178 2.8869 0.00000 179 2.9668 0.00000 180 3.0783 0.00000 181 3.1349 0.00000 182 3.2298 0.00000 183 3.2792 0.00000 184 3.3505 0.00000 185 3.4138 0.00000 186 3.5771 0.00000 187 3.6283 0.00000 188 3.8022 0.00000 189 3.8623 0.00000 190 3.8851 0.00000 191 3.9684 0.00000 192 4.0479 0.00000 193 4.1093 0.00000 194 4.1704 0.00000 195 4.2452 0.00000 196 4.2575 0.00000 197 4.3204 0.00000 198 4.4755 0.00000 199 4.5237 0.00000 200 4.5853 0.00000 201 4.8731 0.00000 202 4.9683 0.00000 203 5.0893 0.00000 204 5.1271 0.00000 205 5.1349 0.00000 206 5.1840 0.00000 207 5.2734 0.00000 208 5.2993 0.00000 209 5.3720 0.00000 210 5.3847 0.00000 211 5.4028 0.00000 212 5.4763 0.00000 213 5.5106 0.00000 214 5.5465 0.00000 215 5.6378 0.00000 216 5.6593 0.00000 217 5.6847 0.00000 218 5.7777 0.00000 219 5.7925 0.00000 220 5.8034 0.00000 221 5.8283 0.00000 222 5.9172 0.00000 223 6.0478 0.00000 224 6.0601 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5986 2.00000 2 -28.5893 2.00000 3 -26.1272 2.00000 4 -26.1133 2.00000 5 -25.7418 2.00000 6 -25.7044 2.00000 7 -25.5651 2.00000 8 -25.5270 2.00000 9 -25.4679 2.00000 10 -25.3582 2.00000 11 -25.1606 2.00000 12 -25.1460 2.00000 13 -24.9629 2.00000 14 -24.9508 2.00000 15 -24.7541 2.00000 16 -24.7445 2.00000 17 -24.5161 2.00000 18 -24.4990 2.00000 19 -24.3039 2.00000 20 -24.2844 2.00000 21 -24.1833 2.00000 22 -24.1182 2.00000 23 -23.3284 2.00000 24 -23.3170 2.00000 25 -23.2156 2.00000 26 -23.2147 2.00000 27 -22.2532 2.00000 28 -22.2501 2.00000 29 -21.9778 2.00000 30 -21.9747 2.00000 31 -21.6463 2.00000 32 -21.5564 2.00000 33 -21.4967 2.00000 34 -21.4357 2.00000 35 -20.8343 2.00000 36 -20.7398 2.00000 37 -20.6827 2.00000 38 -20.6441 2.00000 39 -20.5133 2.00000 40 -20.4937 2.00000 41 -14.8729 2.00000 42 -14.7073 2.00000 43 -13.9916 2.00000 44 -13.9267 2.00000 45 -13.8273 2.00000 46 -13.8043 2.00000 47 -13.4242 2.00000 48 -13.3265 2.00000 49 -13.1631 2.00000 50 -13.1531 2.00000 51 -12.8835 2.00000 52 -12.8609 2.00000 53 -12.6166 2.00000 54 -12.5575 2.00000 55 -11.9887 2.00000 56 -11.9758 2.00000 57 -11.6627 2.00000 58 -11.5689 2.00000 59 -11.5536 2.00000 60 -11.3414 2.00000 61 -11.1870 2.00000 62 -11.1579 2.00000 63 -11.1305 2.00000 64 -11.0462 2.00000 65 -10.9469 2.00000 66 -10.9359 2.00000 67 -10.8157 2.00000 68 -10.6840 2.00000 69 -10.4993 2.00000 70 -10.4966 2.00000 71 -10.3421 2.00000 72 -10.3125 2.00000 73 -10.2329 2.00000 74 -10.2009 2.00000 75 -10.1967 2.00000 76 -10.1487 2.00000 77 -10.0919 2.00000 78 -10.0230 2.00000 79 -9.8219 2.00000 80 -9.8011 2.00000 81 -9.7448 2.00000 82 -9.6882 2.00000 83 -9.4583 2.00000 84 -9.4090 2.00000 85 -9.0965 2.00000 86 -8.9975 2.00000 87 -8.8492 2.00000 88 -8.7295 2.00000 89 -8.6340 2.00000 90 -8.5694 2.00000 91 -8.4482 2.00000 92 -8.3974 2.00000 93 -8.3938 2.00000 94 -8.3578 2.00000 95 -8.2838 2.00000 96 -8.2651 2.00000 97 -8.2019 2.00000 98 -8.1515 2.00000 99 -8.1172 2.00000 100 -8.0936 2.00000 101 -8.0824 2.00000 102 -8.0367 2.00000 103 -8.0225 2.00000 104 -7.9942 2.00000 105 -7.9193 2.00000 106 -7.8435 2.00000 107 -7.8162 2.00000 108 -7.7404 2.00000 109 -7.7051 2.00000 110 -7.6906 2.00000 111 -7.6593 2.00000 112 -7.6361 2.00000 113 -7.5643 2.00000 114 -7.5552 2.00000 115 -7.4753 2.00000 116 -7.4348 2.00000 117 -7.0319 2.00000 118 -7.0016 2.00000 119 -6.8840 2.00000 120 -6.8248 2.00000 121 -6.8082 2.00000 122 -6.7711 2.00000 123 -6.6305 2.00000 124 -6.5966 2.00000 125 -6.4689 2.00000 126 -6.4534 2.00000 127 -6.3919 2.00000 128 -6.3231 2.00000 129 -6.2764 2.00000 130 -6.2553 2.00000 131 -6.1603 2.00000 132 -6.1388 2.00000 133 -5.5433 2.00000 134 -5.4982 2.00000 135 -5.3278 2.00000 136 -5.2644 2.00000 137 -5.1631 2.00000 138 -5.1167 2.00000 139 -4.9686 2.00000 140 -4.8586 2.00000 141 -4.7158 2.00000 142 -4.7077 2.00000 143 -4.5602 2.00000 144 -4.5562 2.00000 145 -4.4273 2.00000 146 -4.4246 2.00000 147 -4.2552 2.00000 148 -4.2460 2.00000 149 -4.1585 2.00000 150 -4.0956 2.00000 151 -4.0545 2.00000 152 -4.0340 2.00000 153 -3.7032 2.00000 154 -3.6600 2.00000 155 -2.7372 2.00000 156 -2.7211 2.00000 157 -2.6151 2.00000 158 -2.5613 2.00000 159 -2.3938 2.00000 160 -2.3851 2.00000 161 -0.9416 0.00000 162 -0.1111 0.00000 163 0.5398 0.00000 164 0.6266 0.00000 165 0.9421 0.00000 166 1.3894 0.00000 167 1.6362 0.00000 168 1.7261 0.00000 169 1.9198 0.00000 170 2.1562 0.00000 171 2.2187 0.00000 172 2.3856 0.00000 173 2.5317 0.00000 174 2.6022 0.00000 175 2.6166 0.00000 176 2.7030 0.00000 177 2.8552 0.00000 178 2.9683 0.00000 179 3.0664 0.00000 180 3.1019 0.00000 181 3.1395 0.00000 182 3.1755 0.00000 183 3.3420 0.00000 184 3.4077 0.00000 185 3.4285 0.00000 186 3.5666 0.00000 187 3.6018 0.00000 188 3.6474 0.00000 189 3.7634 0.00000 190 3.9093 0.00000 191 4.0809 0.00000 192 4.1618 0.00000 193 4.2378 0.00000 194 4.3081 0.00000 195 4.3362 0.00000 196 4.4527 0.00000 197 4.4979 0.00000 198 4.5042 0.00000 199 4.6122 0.00000 200 4.6699 0.00000 201 4.7112 0.00000 202 4.8629 0.00000 203 4.9057 0.00000 204 4.9947 0.00000 205 4.9955 0.00000 206 5.1732 0.00000 207 5.1812 0.00000 208 5.2476 0.00000 209 5.2565 0.00000 210 5.3297 0.00000 211 5.3547 0.00000 212 5.4147 0.00000 213 5.4892 0.00000 214 5.5923 0.00000 215 5.6426 0.00000 216 5.6573 0.00000 217 5.7616 0.00000 218 5.7905 0.00000 219 5.8194 0.00000 220 5.8800 0.00000 221 5.9351 0.00000 222 5.9370 0.00000 223 5.9922 0.00000 224 6.0370 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5960 2.00000 2 -28.5960 2.00000 3 -26.1208 2.00000 4 -26.1208 2.00000 5 -25.7149 2.00000 6 -25.7149 2.00000 7 -25.6048 2.00000 8 -25.6048 2.00000 9 -25.3141 2.00000 10 -25.3141 2.00000 11 -25.1853 2.00000 12 -25.1853 2.00000 13 -24.9576 2.00000 14 -24.9576 2.00000 15 -24.7057 2.00000 16 -24.7057 2.00000 17 -24.4472 2.00000 18 -24.4472 2.00000 19 -24.4182 2.00000 20 -24.4182 2.00000 21 -24.1539 2.00000 22 -24.1539 2.00000 23 -23.3221 2.00000 24 -23.3221 2.00000 25 -23.2152 2.00000 26 -23.2152 2.00000 27 -22.2544 2.00000 28 -22.2544 2.00000 29 -21.9479 2.00000 30 -21.9479 2.00000 31 -21.6065 2.00000 32 -21.6065 2.00000 33 -21.4990 2.00000 34 -21.4990 2.00000 35 -20.7856 2.00000 36 -20.7856 2.00000 37 -20.6573 2.00000 38 -20.6573 2.00000 39 -20.4980 2.00000 40 -20.4980 2.00000 41 -14.7707 2.00000 42 -14.7707 2.00000 43 -13.8882 2.00000 44 -13.8882 2.00000 45 -13.6999 2.00000 46 -13.6999 2.00000 47 -13.5486 2.00000 48 -13.5486 2.00000 49 -12.9670 2.00000 50 -12.9670 2.00000 51 -12.8519 2.00000 52 -12.8519 2.00000 53 -12.7318 2.00000 54 -12.7318 2.00000 55 -11.9401 2.00000 56 -11.9401 2.00000 57 -11.7389 2.00000 58 -11.7389 2.00000 59 -11.5246 2.00000 60 -11.5246 2.00000 61 -11.1735 2.00000 62 -11.1735 2.00000 63 -11.0880 2.00000 64 -11.0880 2.00000 65 -10.9246 2.00000 66 -10.9246 2.00000 67 -10.7968 2.00000 68 -10.7968 2.00000 69 -10.5181 2.00000 70 -10.5181 2.00000 71 -10.3934 2.00000 72 -10.3934 2.00000 73 -10.2443 2.00000 74 -10.2443 2.00000 75 -10.1752 2.00000 76 -10.1752 2.00000 77 -9.8714 2.00000 78 -9.8714 2.00000 79 -9.8538 2.00000 80 -9.8538 2.00000 81 -9.8223 2.00000 82 -9.8223 2.00000 83 -9.3736 2.00000 84 -9.3736 2.00000 85 -9.1012 2.00000 86 -9.1012 2.00000 87 -8.7256 2.00000 88 -8.7256 2.00000 89 -8.5700 2.00000 90 -8.5700 2.00000 91 -8.4689 2.00000 92 -8.4689 2.00000 93 -8.3586 2.00000 94 -8.3586 2.00000 95 -8.2977 2.00000 96 -8.2977 2.00000 97 -8.1681 2.00000 98 -8.1681 2.00000 99 -8.0548 2.00000 100 -8.0548 2.00000 101 -8.0421 2.00000 102 -8.0421 2.00000 103 -7.9139 2.00000 104 -7.9139 2.00000 105 -7.8857 2.00000 106 -7.8857 2.00000 107 -7.8131 2.00000 108 -7.8131 2.00000 109 -7.7618 2.00000 110 -7.7618 2.00000 111 -7.6243 2.00000 112 -7.6243 2.00000 113 -7.5538 2.00000 114 -7.5538 2.00000 115 -7.4107 2.00000 116 -7.4107 2.00000 117 -7.0604 2.00000 118 -7.0604 2.00000 119 -6.8997 2.00000 120 -6.8997 2.00000 121 -6.7920 2.00000 122 -6.7920 2.00000 123 -6.5912 2.00000 124 -6.5912 2.00000 125 -6.4233 2.00000 126 -6.4233 2.00000 127 -6.3296 2.00000 128 -6.3296 2.00000 129 -6.2784 2.00000 130 -6.2784 2.00000 131 -6.0837 2.00000 132 -6.0837 2.00000 133 -5.4789 2.00000 134 -5.4789 2.00000 135 -5.2992 2.00000 136 -5.2992 2.00000 137 -5.1813 2.00000 138 -5.1813 2.00000 139 -4.9183 2.00000 140 -4.9183 2.00000 141 -4.6668 2.00000 142 -4.6668 2.00000 143 -4.5593 2.00000 144 -4.5593 2.00000 145 -4.4009 2.00000 146 -4.4009 2.00000 147 -4.2487 2.00000 148 -4.2487 2.00000 149 -4.1270 2.00000 150 -4.1270 2.00000 151 -4.0786 2.00000 152 -4.0786 2.00000 153 -3.6884 2.00000 154 -3.6884 2.00000 155 -2.7301 2.00000 156 -2.7301 2.00000 157 -2.5892 2.00000 158 -2.5892 2.00000 159 -2.3912 2.00000 160 -2.3912 2.00000 161 -0.8660 0.00000 162 -0.8660 0.00000 163 0.6040 0.00000 164 0.6040 0.00000 165 1.4745 0.00000 166 1.4745 0.00000 167 1.6757 0.00000 168 1.6757 0.00000 169 2.0344 0.00000 170 2.0344 0.00000 171 2.2901 0.00000 172 2.2901 0.00000 173 2.6143 0.00000 174 2.6143 0.00000 175 2.6874 0.00000 176 2.6874 0.00000 177 2.8695 0.00000 178 2.8695 0.00000 179 3.0167 0.00000 180 3.0167 0.00000 181 3.1135 0.00000 182 3.1135 0.00000 183 3.3467 0.00000 184 3.3467 0.00000 185 3.4644 0.00000 186 3.4644 0.00000 187 3.6134 0.00000 188 3.6134 0.00000 189 3.8358 0.00000 190 3.8358 0.00000 191 4.0053 0.00000 192 4.0053 0.00000 193 4.3479 0.00000 194 4.3479 0.00000 195 4.3944 0.00000 196 4.3944 0.00000 197 4.4810 0.00000 198 4.4810 0.00000 199 4.6236 0.00000 200 4.6236 0.00000 201 4.8094 0.00000 202 4.8094 0.00000 203 4.9157 0.00000 204 4.9157 0.00000 205 4.9940 0.00000 206 4.9940 0.00000 207 5.2091 0.00000 208 5.2091 0.00000 209 5.3807 0.00000 210 5.3807 0.00000 211 5.4342 0.00000 212 5.4342 0.00000 213 5.4881 0.00000 214 5.4881 0.00000 215 5.6517 0.00000 216 5.6517 0.00000 217 5.7657 0.00000 218 5.7657 0.00000 219 5.9313 0.00000 220 5.9313 0.00000 221 6.0144 0.00000 222 6.0144 0.00000 223 6.0737 0.00000 224 6.0737 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5946 2.00000 2 -28.5934 2.00000 3 -26.1198 2.00000 4 -26.1178 2.00000 5 -25.7130 2.00000 6 -25.7026 2.00000 7 -25.6276 2.00000 8 -25.6147 2.00000 9 -25.3104 2.00000 10 -25.2905 2.00000 11 -25.2301 2.00000 12 -25.1769 2.00000 13 -24.9600 2.00000 14 -24.9537 2.00000 15 -24.7698 2.00000 16 -24.7500 2.00000 17 -24.5160 2.00000 18 -24.4927 2.00000 19 -24.2961 2.00000 20 -24.2919 2.00000 21 -24.1484 2.00000 22 -24.1465 2.00000 23 -23.3261 2.00000 24 -23.3184 2.00000 25 -23.2186 2.00000 26 -23.2129 2.00000 27 -22.2553 2.00000 28 -22.2484 2.00000 29 -21.9875 2.00000 30 -21.9690 2.00000 31 -21.6572 2.00000 32 -21.5322 2.00000 33 -21.4689 2.00000 34 -21.4613 2.00000 35 -20.8649 2.00000 36 -20.7501 2.00000 37 -20.6613 2.00000 38 -20.6366 2.00000 39 -20.5197 2.00000 40 -20.4862 2.00000 41 -14.8142 2.00000 42 -14.8011 2.00000 43 -13.9144 2.00000 44 -13.8969 2.00000 45 -13.7829 2.00000 46 -13.7764 2.00000 47 -13.4964 2.00000 48 -13.4472 2.00000 49 -13.1695 2.00000 50 -13.1296 2.00000 51 -12.8961 2.00000 52 -12.8716 2.00000 53 -12.6210 2.00000 54 -12.5633 2.00000 55 -11.9111 2.00000 56 -11.8161 2.00000 57 -11.7426 2.00000 58 -11.7092 2.00000 59 -11.5076 2.00000 60 -11.3376 2.00000 61 -11.2166 2.00000 62 -11.1357 2.00000 63 -11.1013 2.00000 64 -11.0870 2.00000 65 -10.9409 2.00000 66 -10.9175 2.00000 67 -10.8344 2.00000 68 -10.7149 2.00000 69 -10.5495 2.00000 70 -10.3855 2.00000 71 -10.3672 2.00000 72 -10.2375 2.00000 73 -10.2204 2.00000 74 -10.2161 2.00000 75 -10.1978 2.00000 76 -10.1895 2.00000 77 -10.0415 2.00000 78 -10.0194 2.00000 79 -9.8240 2.00000 80 -9.8011 2.00000 81 -9.7784 2.00000 82 -9.7464 2.00000 83 -9.4462 2.00000 84 -9.3159 2.00000 85 -9.1680 2.00000 86 -9.0743 2.00000 87 -8.7764 2.00000 88 -8.7697 2.00000 89 -8.6693 2.00000 90 -8.5993 2.00000 91 -8.4175 2.00000 92 -8.4124 2.00000 93 -8.3659 2.00000 94 -8.3599 2.00000 95 -8.2890 2.00000 96 -8.2757 2.00000 97 -8.1929 2.00000 98 -8.1788 2.00000 99 -8.1383 2.00000 100 -8.1275 2.00000 101 -8.0804 2.00000 102 -8.0188 2.00000 103 -8.0014 2.00000 104 -7.8999 2.00000 105 -7.8892 2.00000 106 -7.8416 2.00000 107 -7.8216 2.00000 108 -7.7569 2.00000 109 -7.7000 2.00000 110 -7.6783 2.00000 111 -7.6620 2.00000 112 -7.6591 2.00000 113 -7.5763 2.00000 114 -7.5404 2.00000 115 -7.4480 2.00000 116 -7.3016 2.00000 117 -7.1007 2.00000 118 -7.0003 2.00000 119 -6.9922 2.00000 120 -6.8368 2.00000 121 -6.8181 2.00000 122 -6.7696 2.00000 123 -6.6437 2.00000 124 -6.5115 2.00000 125 -6.4758 2.00000 126 -6.4361 2.00000 127 -6.4185 2.00000 128 -6.3644 2.00000 129 -6.2709 2.00000 130 -6.2569 2.00000 131 -6.1497 2.00000 132 -6.1378 2.00000 133 -5.5704 2.00000 134 -5.4773 2.00000 135 -5.3311 2.00000 136 -5.2426 2.00000 137 -5.1481 2.00000 138 -5.1412 2.00000 139 -4.9769 2.00000 140 -4.8663 2.00000 141 -4.6988 2.00000 142 -4.6920 2.00000 143 -4.5910 2.00000 144 -4.5733 2.00000 145 -4.4877 2.00000 146 -4.3644 2.00000 147 -4.2142 2.00000 148 -4.2104 2.00000 149 -4.1479 2.00000 150 -4.1409 2.00000 151 -4.1151 2.00000 152 -3.9981 2.00000 153 -3.7040 2.00000 154 -3.6552 2.00000 155 -2.7310 2.00000 156 -2.7269 2.00000 157 -2.6352 2.00000 158 -2.5383 2.00000 159 -2.4044 2.00000 160 -2.3708 2.00000 161 -0.5735 0.00000 162 -0.5280 0.00000 163 0.3990 0.00000 164 0.5453 0.00000 165 1.1112 0.00000 166 1.1660 0.00000 167 1.7612 0.00000 168 1.9200 0.00000 169 2.0575 0.00000 170 2.1243 0.00000 171 2.2236 0.00000 172 2.3747 0.00000 173 2.5166 0.00000 174 2.5671 0.00000 175 2.7549 0.00000 176 2.7942 0.00000 177 2.9170 0.00000 178 2.9610 0.00000 179 3.0767 0.00000 180 3.1337 0.00000 181 3.1825 0.00000 182 3.2075 0.00000 183 3.3676 0.00000 184 3.3783 0.00000 185 3.4713 0.00000 186 3.5868 0.00000 187 3.6066 0.00000 188 3.6749 0.00000 189 3.7283 0.00000 190 3.7837 0.00000 191 3.9712 0.00000 192 4.0304 0.00000 193 4.1657 0.00000 194 4.2046 0.00000 195 4.3107 0.00000 196 4.4085 0.00000 197 4.5391 0.00000 198 4.5594 0.00000 199 4.7023 0.00000 200 4.7082 0.00000 201 4.8145 0.00000 202 4.8463 0.00000 203 4.8623 0.00000 204 4.8820 0.00000 205 4.9757 0.00000 206 5.0789 0.00000 207 5.1034 0.00000 208 5.1570 0.00000 209 5.2574 0.00000 210 5.3595 0.00000 211 5.4224 0.00000 212 5.4550 0.00000 213 5.5185 0.00000 214 5.5549 0.00000 215 5.5981 0.00000 216 5.6038 0.00000 217 5.6783 0.00000 218 5.7375 0.00000 219 5.7731 0.00000 220 5.8032 0.00000 221 5.8206 0.00000 222 5.9091 0.00000 223 5.9241 0.00000 224 5.9880 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.977 -0.001 0.009 -0.009 -0.002 0.019 -0.018 -0.000 -0.001 6.908 -0.000 -0.001 10.344 -0.001 -0.001 0.002 0.009 -0.000 6.908 0.001 -0.001 10.345 0.002 -0.002 -0.009 -0.001 0.001 6.908 -0.001 0.002 10.344 -0.001 -0.002 10.344 -0.001 -0.001 14.567 -0.001 -0.002 0.005 0.019 -0.001 10.345 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.344 -0.002 0.003 14.566 -0.000 -0.001 -0.005 0.001 0.000 -0.006 0.001 0.000 -0.001 -0.001 0.006 -0.000 0.001 0.007 -0.000 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.889 -0.042 0.002 -0.032 0.027 -0.001 0.004 -0.005 0.002 0.012 -0.009 -0.022 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.002 -0.000 0.096 0.006 0.001 -0.010 -0.001 -0.000 0.002 -0.001 -0.002 -0.005 -0.011 -0.032 0.001 0.006 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.002 -0.000 0.013 -0.006 0.027 -0.002 0.001 -0.013 0.113 -0.000 0.002 -0.012 -0.008 -0.004 0.005 -0.013 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.000 0.000 0.000 -0.002 0.001 -0.005 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.002 -0.006 -0.008 -0.000 0.000 0.001 0.016 0.008 0.004 0.011 0.006 0.012 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.002 -0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.005 0.013 -0.013 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.014 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288172 Edisp (eV): -5.44141 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81787.89212 82297.28999-88870.36596 -366.33519 232.92595 481.06988 Hartree 86527.41807 86917.48254-81012.40639 -232.92711 94.73201 292.26210 E(xc) -1471.47808 -1470.79934 -1473.93356 -0.60213 0.69612 1.42052 Local ************************165519.67460 585.38605 -285.42763 -740.58351 n-local -842.30142 -835.04417 -859.64626 -1.98794 -2.85378 1.17296 augment 207.54394 208.41562 219.92768 0.82009 -2.85708 -1.89729 Kinetic 6078.00847 6078.58845 6268.66300 13.92235 -37.29450 -32.59824 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82998 -6.82191 -5.94141 0.14805 -0.13644 0.04251 ------------------------------------------------------------------------------------- Total 5.46174 3.29282 -1.28965 -1.57583 -0.21535 0.88892 in kB 4.71459 2.84237 -1.11323 -1.36026 -0.18589 0.76732 external pressure = 2.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.563E+01 -.144E+01 0.150E+03 -.464E+01 0.156E+01 -.151E+03 -.992E+00 -.991E-01 0.110E+01 -.889E-04 -.132E-04 -.229E-02 0.563E+01 -.144E+01 0.150E+03 -.464E+01 0.156E+01 -.151E+03 -.992E+00 -.991E-01 0.110E+01 -.889E-04 -.132E-04 -.229E-02 -.594E+01 0.170E+01 -.290E+03 0.575E+01 -.220E+01 0.289E+03 0.204E+00 0.519E+00 0.115E+01 -.117E-03 -.232E-04 0.284E-03 -.594E+01 0.170E+01 -.290E+03 0.575E+01 -.220E+01 0.289E+03 0.204E+00 0.519E+00 0.115E+01 -.117E-03 -.232E-04 0.284E-03 -.300E+01 -.178E+01 -.298E+03 0.252E+01 0.358E+01 0.292E+03 0.450E+00 -.184E+01 0.596E+01 -.393E-04 -.133E-02 -.103E-03 -.421E+01 0.719E+01 0.995E+03 0.264E+01 -.828E+01 -.999E+03 0.163E+01 0.977E+00 0.425E+01 0.869E-03 0.133E-02 -.635E-02 -.300E+01 -.178E+01 -.298E+03 0.252E+01 0.358E+01 0.292E+03 0.450E+00 -.184E+01 0.596E+01 -.393E-04 -.133E-02 -.103E-03 -.421E+01 0.719E+01 0.995E+03 0.264E+01 -.828E+01 -.999E+03 0.163E+01 0.977E+00 0.425E+01 0.869E-03 0.133E-02 -.635E-02 -.190E+03 0.121E+03 -.224E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.226E+02 0.757E+01 -.834E-03 0.406E-03 0.155E-02 0.206E+03 -.117E+03 0.123E+04 -.241E+03 0.140E+03 -.126E+04 0.347E+02 -.229E+02 0.274E+02 -.134E-02 -.442E-02 -.826E-02 -.190E+03 0.121E+03 -.224E+03 0.226E+03 -.143E+03 0.216E+03 -.360E+02 0.226E+02 0.757E+01 -.834E-03 0.406E-03 0.155E-02 0.206E+03 -.117E+03 0.123E+04 -.241E+03 0.140E+03 -.126E+04 0.347E+02 -.229E+02 0.274E+02 -.134E-02 -.442E-02 -.826E-02 0.817E+01 -.826E+02 -.881E+03 -.882E+01 0.925E+02 0.911E+03 0.659E+00 -.989E+01 -.303E+02 -.487E-03 0.744E-03 0.829E-03 -.264E+02 0.238E+03 0.122E+04 0.317E+02 -.280E+03 -.125E+04 -.523E+01 0.421E+02 0.265E+02 0.575E-02 -.502E-02 -.172E-02 0.817E+01 -.826E+02 -.881E+03 -.882E+01 0.925E+02 0.911E+03 0.659E+00 -.989E+01 -.303E+02 -.487E-03 0.744E-03 0.829E-03 -.264E+02 0.238E+03 0.122E+04 0.317E+02 -.280E+03 -.125E+04 -.523E+01 0.421E+02 0.265E+02 0.575E-02 -.502E-02 -.172E-02 -.196E+02 -.211E+03 0.840E+01 0.235E+02 0.253E+03 -.377E+02 -.392E+01 -.420E+02 0.293E+02 0.411E-03 0.164E-02 -.114E-04 0.821E+02 0.784E+02 0.447E+03 -.917E+02 -.895E+02 -.415E+03 0.955E+01 0.109E+02 -.318E+02 0.145E-02 -.206E-02 -.410E-02 -.196E+02 -.211E+03 0.840E+01 0.235E+02 0.253E+03 -.377E+02 -.392E+01 -.420E+02 0.293E+02 0.411E-03 0.164E-02 -.114E-04 0.821E+02 0.784E+02 0.447E+03 -.917E+02 -.895E+02 -.415E+03 0.955E+01 0.109E+02 -.318E+02 0.145E-02 -.206E-02 -.410E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.176E+03 0.346E+02 0.251E+02 0.128E+02 0.145E-02 0.164E-02 -.575E-03 -.229E+03 -.118E+03 0.104E+04 0.263E+03 0.140E+03 -.105E+04 -.336E+02 -.221E+02 0.793E+01 0.284E-02 -.304E-02 -.526E-02 0.172E+03 0.135E+03 -.189E+03 -.207E+03 -.160E+03 0.176E+03 0.346E+02 0.251E+02 0.128E+02 0.145E-02 0.164E-02 -.575E-03 -.229E+03 -.118E+03 0.104E+04 0.263E+03 0.140E+03 -.105E+04 -.336E+02 -.221E+02 0.793E+01 0.284E-02 -.304E-02 -.526E-02 -.238E+01 -.183E+02 0.185E+03 -.133E+02 0.884E+01 -.219E+03 0.157E+02 0.943E+01 0.338E+02 -.866E-03 -.187E-02 -.439E-02 0.230E+02 0.133E+02 0.645E+03 -.225E+02 -.141E+02 -.613E+03 -.519E+00 0.847E+00 -.313E+02 0.633E-03 0.548E-02 -.798E-02 -.238E+01 -.183E+02 0.185E+03 -.133E+02 0.884E+01 -.219E+03 0.157E+02 0.943E+01 0.338E+02 -.866E-03 -.187E-02 -.439E-02 0.230E+02 0.133E+02 0.645E+03 -.225E+02 -.141E+02 -.613E+03 -.519E+00 0.847E+00 -.313E+02 0.633E-03 0.548E-02 -.798E-02 -.279E+02 0.586E+02 0.119E+03 0.567E+02 -.819E+02 -.989E+02 -.288E+02 0.233E+02 -.198E+02 -.774E-03 -.839E-03 -.794E-02 0.510E+02 -.493E+02 0.786E+03 -.778E+02 0.594E+02 -.780E+03 0.268E+02 -.101E+02 -.624E+01 0.131E-02 0.151E-02 -.678E-02 -.279E+02 0.586E+02 0.119E+03 0.567E+02 -.819E+02 -.989E+02 -.288E+02 0.233E+02 -.198E+02 -.774E-03 -.839E-03 -.794E-02 0.510E+02 -.493E+02 0.786E+03 -.778E+02 0.594E+02 -.780E+03 0.268E+02 -.101E+02 -.624E+01 0.131E-02 0.151E-02 -.678E-02 0.525E+02 -.291E+02 0.176E+03 -.749E+02 0.408E+02 -.148E+03 0.224E+02 -.117E+02 -.281E+02 -.105E-02 0.146E-02 -.568E-02 -.478E+02 -.178E+02 0.497E+03 0.342E+02 0.559E+01 -.469E+03 0.137E+02 0.122E+02 -.279E+02 0.156E-02 0.139E-02 -.498E-02 0.525E+02 -.291E+02 0.176E+03 -.749E+02 0.408E+02 -.148E+03 0.224E+02 -.117E+02 -.281E+02 -.105E-02 0.146E-02 -.568E-02 -.478E+02 -.178E+02 0.497E+03 0.342E+02 0.559E+01 -.469E+03 0.137E+02 0.122E+02 -.279E+02 0.156E-02 0.139E-02 -.498E-02 -.633E+01 0.891E+00 -.813E+03 -.109E+02 0.200E+01 0.841E+03 0.173E+02 -.288E+01 -.281E+02 -.545E-03 0.113E-02 0.320E-02 0.494E+02 -.108E+02 -.110E+04 -.677E+02 0.260E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.269E-02 -.240E-02 0.112E-02 -.633E+01 0.891E+00 -.813E+03 -.109E+02 0.200E+01 0.841E+03 0.173E+02 -.288E+01 -.281E+02 -.545E-03 0.113E-02 0.320E-02 0.494E+02 -.108E+02 -.110E+04 -.677E+02 0.260E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.269E-02 -.240E-02 0.112E-02 -.129E+01 -.273E+01 -.739E+03 0.186E+02 0.612E+01 0.766E+03 -.173E+02 -.337E+01 -.268E+02 -.142E-02 0.272E-02 -.925E-03 -.359E+02 0.128E+02 -.110E+04 0.562E+02 0.733E+01 0.113E+04 -.203E+02 -.202E+02 -.257E+02 -.188E-02 -.175E-02 -.977E-03 -.129E+01 -.273E+01 -.739E+03 0.186E+02 0.612E+01 0.766E+03 -.173E+02 -.337E+01 -.268E+02 -.142E-02 0.272E-02 -.925E-03 -.359E+02 0.128E+02 -.110E+04 0.562E+02 0.733E+01 0.113E+04 -.203E+02 -.202E+02 -.257E+02 -.188E-02 -.175E-02 -.977E-03 -.581E+02 0.197E+00 -.114E+04 0.971E+02 -.141E+02 0.113E+04 -.389E+02 0.138E+02 0.958E+01 -.274E-02 0.391E-02 0.138E-03 0.749E+01 -.768E+01 -.415E+03 -.633E+01 0.207E+02 0.442E+03 -.118E+01 -.131E+02 -.266E+02 -.315E-03 -.302E-03 -.325E-03 -.581E+02 0.197E+00 -.114E+04 0.971E+02 -.141E+02 0.113E+04 -.389E+02 0.138E+02 0.958E+01 -.274E-02 0.391E-02 0.138E-03 0.749E+01 -.768E+01 -.415E+03 -.633E+01 0.207E+02 0.442E+03 -.118E+01 -.131E+02 -.266E+02 -.315E-03 -.302E-03 -.325E-03 0.682E+01 -.594E+02 -.210E+02 -.846E+01 0.663E+02 0.255E+02 0.162E+01 -.687E+01 -.453E+01 -.465E-04 0.602E-04 -.498E-03 -.484E+01 0.225E+02 0.173E+03 0.734E+01 -.267E+02 -.178E+03 -.250E+01 0.416E+01 0.427E+01 -.277E-04 0.183E-03 -.128E-02 0.682E+01 -.594E+02 -.210E+02 -.846E+01 0.663E+02 0.255E+02 0.162E+01 -.687E+01 -.453E+01 -.465E-04 0.602E-04 -.498E-03 -.484E+01 0.225E+02 0.173E+03 0.734E+01 -.267E+02 -.178E+03 -.250E+01 0.416E+01 0.427E+01 -.277E-04 0.183E-03 -.128E-02 -.479E+02 0.252E+02 -.837E+01 0.540E+02 -.294E+02 0.119E+02 -.609E+01 0.420E+01 -.353E+01 -.144E-03 -.256E-04 -.684E-03 0.255E+02 -.122E+02 0.173E+03 -.293E+02 0.157E+02 -.178E+03 0.380E+01 -.349E+01 0.433E+01 0.177E-03 0.174E-03 -.964E-03 -.479E+02 0.252E+02 -.837E+01 0.540E+02 -.294E+02 0.119E+02 -.609E+01 0.420E+01 -.353E+01 -.144E-03 -.256E-04 -.684E-03 0.255E+02 -.122E+02 0.173E+03 -.293E+02 0.157E+02 -.178E+03 0.380E+01 -.349E+01 0.433E+01 0.177E-03 0.174E-03 -.964E-03 0.557E+02 0.323E+02 0.875E+02 -.614E+02 -.349E+02 -.928E+02 0.568E+01 0.264E+01 0.532E+01 0.275E-03 0.945E-05 -.106E-02 -.360E+02 -.231E+02 0.110E+03 0.423E+02 0.270E+02 -.109E+03 -.629E+01 -.393E+01 -.105E+01 -.145E-03 -.128E-03 -.118E-02 0.557E+02 0.323E+02 0.875E+02 -.614E+02 -.349E+02 -.928E+02 0.568E+01 0.264E+01 0.532E+01 0.275E-03 0.945E-05 -.106E-02 -.360E+02 -.231E+02 0.110E+03 0.423E+02 0.270E+02 -.109E+03 -.629E+01 -.393E+01 -.105E+01 -.145E-03 -.128E-03 -.118E-02 0.177E+02 -.620E+02 0.306E+01 -.197E+02 0.698E+02 -.152E+01 0.197E+01 -.782E+01 -.152E+01 0.110E-04 -.306E-04 -.857E-03 -.136E+02 0.294E+02 0.192E+03 0.148E+02 -.354E+02 -.197E+03 -.115E+01 0.605E+01 0.434E+01 0.128E-03 -.794E-04 -.123E-02 0.177E+02 -.620E+02 0.306E+01 -.197E+02 0.698E+02 -.152E+01 0.197E+01 -.782E+01 -.152E+01 0.110E-04 -.306E-04 -.857E-03 -.136E+02 0.294E+02 0.192E+03 0.148E+02 -.354E+02 -.197E+03 -.115E+01 0.605E+01 0.434E+01 0.128E-03 -.794E-04 -.123E-02 -.724E+02 -.108E+02 0.652E+02 0.801E+02 0.112E+02 -.674E+02 -.770E+01 -.424E+00 0.222E+01 0.501E-04 0.181E-04 -.111E-02 0.157E+01 -.576E+01 0.157E+03 -.487E+01 0.635E+01 -.162E+03 0.333E+01 -.582E+00 0.463E+01 -.269E-03 -.221E-04 -.151E-02 -.724E+02 -.108E+02 0.652E+02 0.801E+02 0.112E+02 -.674E+02 -.770E+01 -.424E+00 0.222E+01 0.501E-04 0.181E-04 -.111E-02 0.157E+01 -.576E+01 0.157E+03 -.487E+01 0.635E+01 -.162E+03 0.333E+01 -.582E+00 0.463E+01 -.269E-03 -.221E-04 -.151E-02 0.264E+02 0.240E+02 0.773E+02 -.284E+02 -.277E+02 -.808E+02 0.203E+01 0.375E+01 0.350E+01 -.971E-04 -.772E-04 -.112E-02 -.601E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.187E+01 0.125E-05 -.270E-04 -.107E-02 0.264E+02 0.240E+02 0.773E+02 -.284E+02 -.277E+02 -.808E+02 0.203E+01 0.375E+01 0.350E+01 -.971E-04 -.772E-04 -.112E-02 -.601E+02 -.322E+02 0.114E+03 0.669E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.187E+01 0.125E-05 -.270E-04 -.107E-02 0.201E+00 -.184E+02 -.529E+02 -.119E+01 0.225E+02 0.476E+02 0.994E+00 -.413E+01 0.530E+01 -.186E-03 0.265E-03 -.103E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.657E+02 0.133E+03 0.807E+00 0.688E+01 0.328E+01 -.206E-05 -.487E-04 0.191E-03 0.201E+00 -.184E+02 -.529E+02 -.119E+01 0.225E+02 0.476E+02 0.994E+00 -.413E+01 0.530E+01 -.186E-03 0.265E-03 -.103E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.657E+02 0.133E+03 0.807E+00 0.688E+01 0.328E+01 -.206E-05 -.487E-04 0.191E-03 -.492E+02 0.169E+02 -.109E+03 0.553E+02 -.211E+02 0.107E+03 -.610E+01 0.420E+01 0.164E+01 0.126E-03 -.842E-04 0.132E-03 -.446E+02 -.206E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.317E+01 0.851E-04 -.990E-04 0.103E-03 -.492E+02 0.169E+02 -.109E+03 0.553E+02 -.211E+02 0.107E+03 -.610E+01 0.420E+01 0.164E+01 0.126E-03 -.842E-04 0.132E-03 -.446E+02 -.206E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.317E+01 0.851E-04 -.990E-04 0.103E-03 0.482E+02 0.153E+02 -.103E+03 -.543E+02 -.195E+02 0.102E+03 0.616E+01 0.417E+01 0.129E+01 0.127E-03 0.810E-04 0.960E-04 0.500E+02 -.156E+02 -.148E+03 -.563E+02 0.176E+02 0.144E+03 0.633E+01 -.203E+01 0.347E+01 0.310E-03 -.232E-03 0.289E-03 0.482E+02 0.153E+02 -.103E+03 -.543E+02 -.195E+02 0.102E+03 0.616E+01 0.417E+01 0.129E+01 0.127E-03 0.810E-04 0.960E-04 0.500E+02 -.156E+02 -.148E+03 -.563E+02 0.176E+02 0.144E+03 0.633E+01 -.203E+01 0.347E+01 0.310E-03 -.232E-03 0.289E-03 -.335E+01 -.144E+02 -.369E+02 0.457E+01 0.182E+02 0.314E+02 -.123E+01 -.382E+01 0.556E+01 0.607E-04 -.420E-04 0.156E-03 -.151E+02 0.701E+02 -.165E+03 0.155E+02 -.779E+02 0.164E+03 -.383E+00 0.774E+01 0.155E+01 -.126E-03 0.298E-03 0.242E-03 -.335E+01 -.144E+02 -.369E+02 0.457E+01 0.182E+02 0.314E+02 -.123E+01 -.382E+01 0.556E+01 0.607E-04 -.420E-04 0.156E-03 -.151E+02 0.701E+02 -.165E+03 0.155E+02 -.779E+02 0.164E+03 -.383E+00 0.774E+01 0.155E+01 -.126E-03 0.298E-03 0.242E-03 0.230E+02 -.735E+02 -.183E+03 -.258E+02 0.812E+02 0.181E+03 0.276E+01 -.772E+01 0.126E+01 0.124E-03 -.232E-03 0.238E-03 0.402E+02 0.957E+01 -.759E+00 -.468E+02 -.110E+02 -.370E+01 0.662E+01 0.139E+01 0.444E+01 0.330E-04 0.532E-04 -.104E-03 0.230E+02 -.735E+02 -.183E+03 -.258E+02 0.812E+02 0.181E+03 0.276E+01 -.772E+01 0.126E+01 0.124E-03 -.232E-03 0.238E-03 0.402E+02 0.957E+01 -.759E+00 -.468E+02 -.110E+02 -.370E+01 0.662E+01 0.139E+01 0.444E+01 0.330E-04 0.532E-04 -.104E-03 0.555E+02 0.356E+02 -.239E+03 -.610E+02 -.396E+02 0.243E+03 0.555E+01 0.405E+01 -.480E+01 -.252E-04 0.191E-03 0.284E-03 -.326E+02 0.180E+02 -.992E+01 0.389E+02 -.205E+02 0.597E+01 -.631E+01 0.244E+01 0.390E+01 -.297E-04 0.568E-04 -.139E-03 0.555E+02 0.356E+02 -.239E+03 -.610E+02 -.396E+02 0.243E+03 0.555E+01 0.405E+01 -.480E+01 -.252E-04 0.191E-03 0.284E-03 -.326E+02 0.180E+02 -.992E+01 0.389E+02 -.205E+02 0.597E+01 -.631E+01 0.244E+01 0.390E+01 -.297E-04 0.568E-04 -.139E-03 ----------------------------------------------------------------------------------------------- -.119E+02 0.172E+02 0.194E+03 -.639E-13 0.803E-12 0.217E-11 0.118E+02 -.172E+02 -.194E+03 0.302E-02 0.114E-02 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02899 -0.19340 15.18275 0.019386 0.016997 -0.055732 3.57625 4.75689 15.18275 0.019386 0.016997 -0.055732 6.74926 9.18690 21.23080 -0.007390 0.017499 0.005629 3.14403 4.23660 21.23080 -0.007390 0.017499 0.005629 3.16300 8.15923 18.99193 -0.022552 -0.040201 0.018104 4.12023 1.39038 12.85743 0.062683 -0.110418 -0.036807 6.76823 3.20894 18.99193 -0.022552 -0.040201 0.018104 0.51499 6.34067 12.85743 0.062683 -0.110418 -0.036807 0.79389 2.38728 18.87061 0.006749 0.029607 0.021232 6.65548 7.12146 12.23552 -0.143175 0.023640 -0.049950 4.39913 7.33758 18.87061 0.006749 0.029607 0.021232 3.05024 2.17117 12.23552 -0.143175 0.023640 -0.049950 3.12033 8.65348 20.48674 0.005826 0.030248 0.001343 4.35213 0.08481 12.24046 0.039406 -0.083965 -0.034860 6.72556 3.70319 20.48674 0.005826 0.030248 0.001343 0.74690 5.03510 12.24046 0.039406 -0.083965 -0.034860 3.18826 9.34829 18.17245 0.010198 0.030877 0.017651 3.71565 1.10415 14.32997 -0.010607 -0.073188 0.090434 6.79349 4.39799 18.17245 0.010198 0.030877 0.017651 0.11041 6.05445 14.32997 -0.010607 -0.073188 0.090434 1.97903 7.29554 18.77879 0.014126 0.029669 0.007612 5.37948 2.21147 12.89981 0.095328 0.043414 0.024877 5.58427 2.34524 18.77879 0.014126 0.029669 0.007612 1.77424 7.16176 12.89981 0.095328 0.043414 0.024877 1.27940 0.62571 16.63134 -0.025248 -0.002951 0.021320 5.71575 8.67305 14.06946 0.003589 0.044272 0.047191 4.88463 5.57601 16.63134 -0.025248 -0.002951 0.021320 2.11051 3.72276 14.06946 0.003589 0.044272 0.047191 1.91144 4.93977 16.52161 0.003322 0.024019 0.003203 5.05380 4.65835 13.86917 -0.016852 -0.021698 -0.006261 5.51668 -0.01053 16.52161 0.003322 0.024019 0.003203 1.44857 9.60865 13.86917 -0.016852 -0.021698 -0.006261 0.72260 7.82823 16.00464 -0.010613 0.013314 -0.001473 6.94835 1.88803 14.83624 -0.004246 0.029469 -0.010663 4.32784 2.87793 16.00464 -0.010613 0.013314 -0.001473 3.34312 6.83833 14.83624 -0.004246 0.029469 -0.010663 1.11840 0.60857 20.76301 0.013717 -0.006074 0.004019 1.03830 7.81826 21.90976 -0.036708 0.009925 0.021999 4.72364 5.55887 20.76301 0.013717 -0.006074 0.004019 4.64353 2.86796 21.90976 -0.036708 0.009925 0.021999 1.55412 5.48329 20.55956 -0.027600 0.014956 -0.028177 1.62731 3.01729 22.03722 0.031521 0.017080 -0.012732 5.15935 0.53300 20.55956 -0.027600 0.014956 -0.028177 5.23254 7.96758 22.03722 0.031521 0.017080 -0.012732 2.85717 5.35147 23.06223 0.058798 -0.033782 -0.014986 3.22238 3.39680 19.40170 -0.011367 0.006394 -0.004670 6.46241 0.40118 23.06223 0.058798 -0.033782 -0.014986 6.82762 8.34710 19.40170 -0.011367 0.006394 -0.004670 1.10606 1.41503 17.17185 -0.045090 0.012554 -0.038576 6.11995 8.01957 13.39600 0.003698 -0.023884 -0.038523 4.71129 6.36532 17.17185 -0.045090 0.012554 -0.038576 2.51472 3.06928 13.39600 0.003698 -0.023884 -0.038523 2.00304 0.13847 17.07283 -0.017627 -0.016362 0.017904 5.14998 9.20883 13.41641 0.022375 0.042135 0.001702 5.60828 5.08877 17.07283 -0.017627 -0.016362 0.017904 1.54475 4.25854 13.41641 0.022375 0.042135 0.001702 1.22220 4.64146 15.88895 -0.042616 0.037378 -0.031950 5.89905 5.16596 14.00189 0.011531 -0.011408 0.002680 4.82744 9.59175 15.88895 -0.042616 0.037378 -0.031950 2.29382 0.21567 14.00189 0.011531 -0.011408 0.002680 1.66476 5.87311 16.69102 0.007782 -0.001113 -0.010910 5.22249 3.85414 13.30587 0.014897 0.036242 0.000362 5.27000 0.92282 16.69102 0.007782 -0.001113 -0.010910 1.61725 8.80444 13.30587 0.014897 0.036242 0.000362 1.66593 7.87670 15.72799 -0.029805 0.022503 0.008280 6.34420 2.00025 13.99716 0.017805 0.003901 0.023566 5.27116 2.92640 15.72799 -0.029805 0.022503 0.008280 2.73897 6.95054 13.99716 0.017805 0.003901 0.023566 0.37324 7.11687 15.31972 -0.006593 -0.004394 0.001932 0.58650 2.32800 14.59627 -0.037399 0.015993 -0.009794 3.97848 2.16658 15.31972 -0.006593 -0.004394 0.001932 4.19173 7.27829 14.59627 -0.037399 0.015993 -0.009794 0.97622 1.22393 19.96700 -0.002062 -0.029256 0.017727 0.94068 6.93090 21.47276 0.002342 -0.011937 0.012921 4.58146 6.17422 19.96700 -0.002062 -0.029256 0.017727 4.54591 1.98060 21.47276 0.002342 -0.011937 0.012921 1.91568 0.05845 20.53600 -0.010013 -0.008011 0.021665 1.87325 8.13958 21.45469 -0.003430 -0.003139 0.007635 5.52092 5.00874 20.53600 -0.010013 -0.008011 0.021665 5.47848 3.18929 21.45469 -0.003430 -0.003139 0.007635 0.74550 4.93336 20.37819 0.035079 0.041215 0.002506 0.78795 3.27578 21.56494 -0.018844 -0.034617 -0.053682 4.35074 -0.01694 20.37819 0.035079 0.041215 0.002506 4.39318 8.22608 21.56494 -0.018844 -0.034617 -0.053682 1.72714 6.05049 19.73696 0.001130 -0.007364 0.029324 1.66941 2.05215 21.83065 -0.007456 -0.043659 -0.021982 5.33237 1.10020 19.73696 0.001130 -0.007364 0.029324 5.27465 7.00245 21.83065 -0.007456 -0.043659 -0.021982 2.51071 6.25433 22.92013 -0.034371 -0.004737 0.051221 2.42286 3.22196 18.85694 -0.007662 -0.006851 0.003856 6.11594 1.30403 22.92013 -0.034371 -0.004737 0.051221 6.02810 8.17226 18.85694 -0.007662 -0.006851 0.003856 -1.41250 -0.04770 23.61675 0.089341 -0.027148 0.000263 0.41448 8.03298 18.90634 0.008694 0.012853 -0.026430 2.19274 4.90260 23.61675 0.089341 -0.027148 0.000263 4.01972 3.08269 18.90634 0.008694 0.012853 -0.026430 ----------------------------------------------------------------------------------- total drift: 0.000737 -0.004482 0.002750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9943298985 eV energy without entropy= -504.9943298985 energy(sigma->0) = -504.99432990 d Force = 0.6704863E-02[ 0.524E-02, 0.817E-02] d Energy = 0.6698076E-02 0.679E-05 d Force =-0.1084600E+02[-0.108E+02,-0.109E+02] d Ewald =-0.1084598E+02-0.199E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006698 1 .order -0.006705 -0.008171 -0.005239 (g-gl).g = 0.275E-01 g.g = 0.293E-01 gl.gl = 0.235E-01 g(Force) = 0.293E-01 g(Stress)= 0.000E+00 ortho = 0.129E-02 gamma = 1.16945 trial = 0.26560 opt step = 0.74021 (harmonic = 0.74021) maximal distance =0.01233210 next E = -504.999017 (d E = -0.01139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9646721E-02 (-0.6342485E+00) number of electron 320.0000002 magnetization augmentation part 24.2981018 magnetization free energy = -0.499543270456E+03 energy without entropy= -0.499543270456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1398151E-01 (-0.1619581E-01) number of electron 320.0000002 magnetization augmentation part 24.2982553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 0.9369 free energy = -0.499557251961E+03 energy without entropy= -0.499557251961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1167337E-02 (-0.4380917E-03) number of electron 320.0000002 magnetization augmentation part 24.2976906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 1.2218 1.2218 free energy = -0.499556084623E+03 energy without entropy= -0.499556084623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2103903E-03 (-0.2161054E-03) number of electron 320.0000002 magnetization augmentation part 24.2977667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 1.1002 1.1002 1.9188 free energy = -0.499555874233E+03 energy without entropy= -0.499555874233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2213202E-04 (-0.4669377E-04) number of electron 320.0000002 magnetization augmentation part 24.2976363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 2.3742 1.0515 1.0515 0.8922 free energy = -0.499555852101E+03 energy without entropy= -0.499555852101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 474( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9378127E-06 (-0.7340136E-05) number of electron 320.0000002 magnetization augmentation part 24.2976363 magnetization free energy = -0.499555853039E+03 energy without entropy= -0.499555853039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6547 2 -41.6547 3 -44.7790 4 -44.7790 5-100.1302 6 -96.4698 7-100.1302 8 -96.4698 9 -79.8963 10 -75.9634 11 -79.8963 12 -75.9634 13 -80.2466 14 -75.9808 15 -80.2466 16 -75.9808 17 -79.4485 18 -76.4360 19 -79.4485 20 -76.4360 21 -79.8375 22 -76.3441 23 -79.8375 24 -76.3441 25 -78.4720 26 -76.9420 27 -78.4720 28 -76.9420 29 -78.5588 30 -76.8509 31 -78.5588 32 -76.8509 33 -77.5670 34 -77.3719 35 -77.5670 36 -77.3719 37 -80.8176 38 -80.7391 39 -80.8176 40 -80.7391 41 -80.7311 42 -80.7749 43 -80.7311 44 -80.7749 45 -81.3922 46 -80.0033 47 -81.3922 48 -80.0033 49 -42.4689 50 -39.7816 51 -42.4689 52 -39.7816 53 -42.2261 54 -39.8486 55 -42.2261 56 -39.8486 57 -42.1114 58 -40.1942 59 -42.1114 60 -40.1942 61 -42.2730 62 -40.0948 63 -42.2730 64 -40.0948 65 -41.5191 66 -39.8677 67 -41.5191 68 -39.8677 69 -40.0534 70 -41.0505 71 -40.0534 72 -41.0505 73 -43.6656 74 -44.2516 75 -43.6656 76 -44.2516 77 -44.2412 78 -44.0532 79 -44.2412 80 -44.0532 81 -44.1754 82 -44.1732 83 -44.1754 84 -44.1732 85 -43.5897 86 -44.3126 87 -43.5897 88 -44.3126 89 -45.1639 90 -43.4489 91 -45.1639 92 -43.4489 93 -45.2378 94 -43.2895 95 -45.2378 96 -43.2895 E-fermi : -2.0916 XC(G=0): -4.1900 alpha+bet : -3.1374 Fermi energy: -2.0916064882 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5962 2.00000 2 -28.5776 2.00000 3 -26.1488 2.00000 4 -26.1231 2.00000 5 -25.7509 2.00000 6 -25.6694 2.00000 7 -25.5816 2.00000 8 -25.5150 2.00000 9 -25.5057 2.00000 10 -25.2908 2.00000 11 -25.1527 2.00000 12 -25.1247 2.00000 13 -24.9756 2.00000 14 -24.9516 2.00000 15 -24.7006 2.00000 16 -24.6955 2.00000 17 -24.4593 2.00000 18 -24.4350 2.00000 19 -24.4186 2.00000 20 -24.3876 2.00000 21 -24.1904 2.00000 22 -24.1048 2.00000 23 -23.3199 2.00000 24 -23.2958 2.00000 25 -23.2070 2.00000 26 -23.2067 2.00000 27 -22.2551 2.00000 28 -22.2474 2.00000 29 -21.9328 2.00000 30 -21.9309 2.00000 31 -21.6761 2.00000 32 -21.5519 2.00000 33 -21.4905 2.00000 34 -21.4290 2.00000 35 -20.9011 2.00000 36 -20.7343 2.00000 37 -20.7103 2.00000 38 -20.6102 2.00000 39 -20.5160 2.00000 40 -20.4736 2.00000 41 -14.8969 2.00000 42 -14.5334 2.00000 43 -14.0193 2.00000 44 -13.9304 2.00000 45 -13.8551 2.00000 46 -13.7967 2.00000 47 -13.5579 2.00000 48 -13.2822 2.00000 49 -12.9916 2.00000 50 -12.9252 2.00000 51 -12.8729 2.00000 52 -12.8656 2.00000 53 -12.6823 2.00000 54 -12.6776 2.00000 55 -12.0400 2.00000 56 -11.8982 2.00000 57 -11.8647 2.00000 58 -11.6808 2.00000 59 -11.6461 2.00000 60 -11.2754 2.00000 61 -11.2022 2.00000 62 -11.1461 2.00000 63 -11.1326 2.00000 64 -11.0127 2.00000 65 -10.9627 2.00000 66 -10.9247 2.00000 67 -10.7808 2.00000 68 -10.6708 2.00000 69 -10.5464 2.00000 70 -10.5402 2.00000 71 -10.3908 2.00000 72 -10.3733 2.00000 73 -10.3024 2.00000 74 -10.2340 2.00000 75 -10.2016 2.00000 76 -10.0673 2.00000 77 -10.0105 2.00000 78 -9.8575 2.00000 79 -9.8518 2.00000 80 -9.8458 2.00000 81 -9.7499 2.00000 82 -9.7021 2.00000 83 -9.5031 2.00000 84 -9.3657 2.00000 85 -9.0844 2.00000 86 -8.9272 2.00000 87 -8.8794 2.00000 88 -8.6745 2.00000 89 -8.5851 2.00000 90 -8.5400 2.00000 91 -8.4872 2.00000 92 -8.4650 2.00000 93 -8.3977 2.00000 94 -8.3811 2.00000 95 -8.3281 2.00000 96 -8.2667 2.00000 97 -8.2460 2.00000 98 -8.1524 2.00000 99 -8.0455 2.00000 100 -8.0342 2.00000 101 -8.0261 2.00000 102 -7.9847 2.00000 103 -7.9549 2.00000 104 -7.9151 2.00000 105 -7.8843 2.00000 106 -7.8822 2.00000 107 -7.8092 2.00000 108 -7.7923 2.00000 109 -7.7422 2.00000 110 -7.6865 2.00000 111 -7.6378 2.00000 112 -7.6141 2.00000 113 -7.5583 2.00000 114 -7.5013 2.00000 115 -7.4071 2.00000 116 -7.2510 2.00000 117 -7.1209 2.00000 118 -6.9709 2.00000 119 -6.9350 2.00000 120 -6.8133 2.00000 121 -6.8041 2.00000 122 -6.7603 2.00000 123 -6.6945 2.00000 124 -6.6696 2.00000 125 -6.4502 2.00000 126 -6.4497 2.00000 127 -6.3290 2.00000 128 -6.2887 2.00000 129 -6.2455 2.00000 130 -6.2379 2.00000 131 -6.0859 2.00000 132 -6.0370 2.00000 133 -5.5143 2.00000 134 -5.4415 2.00000 135 -5.3356 2.00000 136 -5.2393 2.00000 137 -5.2326 2.00000 138 -5.1238 2.00000 139 -5.0325 2.00000 140 -4.7875 2.00000 141 -4.7187 2.00000 142 -4.6911 2.00000 143 -4.5470 2.00000 144 -4.5287 2.00000 145 -4.4037 2.00000 146 -4.4035 2.00000 147 -4.2325 2.00000 148 -4.2257 2.00000 149 -4.1991 2.00000 150 -4.1413 2.00000 151 -4.0633 2.00000 152 -4.0601 2.00000 153 -3.7272 2.00000 154 -3.6453 2.00000 155 -2.7634 2.00000 156 -2.7274 2.00000 157 -2.6544 2.00000 158 -2.5455 2.00000 159 -2.4102 2.00000 160 -2.3935 2.00000 161 -1.3258 0.00000 162 0.0562 0.00000 163 0.2213 0.00000 164 0.5909 0.00000 165 1.1902 0.00000 166 1.4539 0.00000 167 1.8981 0.00000 168 1.9122 0.00000 169 1.9869 0.00000 170 2.0939 0.00000 171 2.1277 0.00000 172 2.3832 0.00000 173 2.4821 0.00000 174 2.5368 0.00000 175 2.6439 0.00000 176 2.8037 0.00000 177 2.8972 0.00000 178 2.9034 0.00000 179 2.9758 0.00000 180 3.0946 0.00000 181 3.1445 0.00000 182 3.2380 0.00000 183 3.2972 0.00000 184 3.3580 0.00000 185 3.4263 0.00000 186 3.5843 0.00000 187 3.6350 0.00000 188 3.8033 0.00000 189 3.8618 0.00000 190 3.8948 0.00000 191 3.9784 0.00000 192 4.0526 0.00000 193 4.1080 0.00000 194 4.1821 0.00000 195 4.2516 0.00000 196 4.2652 0.00000 197 4.3213 0.00000 198 4.4826 0.00000 199 4.5380 0.00000 200 4.6015 0.00000 201 4.8796 0.00000 202 4.9693 0.00000 203 5.0929 0.00000 204 5.1214 0.00000 205 5.1426 0.00000 206 5.1869 0.00000 207 5.2756 0.00000 208 5.3020 0.00000 209 5.3754 0.00000 210 5.3875 0.00000 211 5.4119 0.00000 212 5.4833 0.00000 213 5.5098 0.00000 214 5.5471 0.00000 215 5.6382 0.00000 216 5.6605 0.00000 217 5.6823 0.00000 218 5.7789 0.00000 219 5.7948 0.00000 220 5.8096 0.00000 221 5.8313 0.00000 222 5.9166 0.00000 223 6.0506 0.00000 224 6.0645 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5895 2.00000 2 -28.5802 2.00000 3 -26.1409 2.00000 4 -26.1280 2.00000 5 -25.7390 2.00000 6 -25.7016 2.00000 7 -25.5590 2.00000 8 -25.5225 2.00000 9 -25.4646 2.00000 10 -25.3530 2.00000 11 -25.1556 2.00000 12 -25.1408 2.00000 13 -24.9690 2.00000 14 -24.9570 2.00000 15 -24.7529 2.00000 16 -24.7410 2.00000 17 -24.4934 2.00000 18 -24.4766 2.00000 19 -24.3002 2.00000 20 -24.2866 2.00000 21 -24.1708 2.00000 22 -24.1124 2.00000 23 -23.3145 2.00000 24 -23.3024 2.00000 25 -23.2073 2.00000 26 -23.2071 2.00000 27 -22.2501 2.00000 28 -22.2465 2.00000 29 -21.9618 2.00000 30 -21.9583 2.00000 31 -21.6368 2.00000 32 -21.5464 2.00000 33 -21.4895 2.00000 34 -21.4279 2.00000 35 -20.8451 2.00000 36 -20.7613 2.00000 37 -20.6931 2.00000 38 -20.6417 2.00000 39 -20.5103 2.00000 40 -20.4909 2.00000 41 -14.8640 2.00000 42 -14.6971 2.00000 43 -14.0109 2.00000 44 -13.9569 2.00000 45 -13.8585 2.00000 46 -13.8251 2.00000 47 -13.4262 2.00000 48 -13.3223 2.00000 49 -13.1592 2.00000 50 -13.1532 2.00000 51 -12.8828 2.00000 52 -12.8588 2.00000 53 -12.6126 2.00000 54 -12.5531 2.00000 55 -11.9785 2.00000 56 -11.9622 2.00000 57 -11.6508 2.00000 58 -11.5551 2.00000 59 -11.5400 2.00000 60 -11.3317 2.00000 61 -11.1774 2.00000 62 -11.1445 2.00000 63 -11.1323 2.00000 64 -11.0546 2.00000 65 -10.9416 2.00000 66 -10.9335 2.00000 67 -10.8071 2.00000 68 -10.6756 2.00000 69 -10.4913 2.00000 70 -10.4823 2.00000 71 -10.3271 2.00000 72 -10.3045 2.00000 73 -10.2266 2.00000 74 -10.1957 2.00000 75 -10.1883 2.00000 76 -10.1333 2.00000 77 -10.0814 2.00000 78 -10.0093 2.00000 79 -9.8145 2.00000 80 -9.7925 2.00000 81 -9.7383 2.00000 82 -9.6775 2.00000 83 -9.4590 2.00000 84 -9.4091 2.00000 85 -9.0866 2.00000 86 -8.9948 2.00000 87 -8.8426 2.00000 88 -8.7228 2.00000 89 -8.6264 2.00000 90 -8.5630 2.00000 91 -8.4483 2.00000 92 -8.3916 2.00000 93 -8.3877 2.00000 94 -8.3492 2.00000 95 -8.2808 2.00000 96 -8.2599 2.00000 97 -8.1959 2.00000 98 -8.1438 2.00000 99 -8.1235 2.00000 100 -8.0833 2.00000 101 -8.0725 2.00000 102 -8.0281 2.00000 103 -8.0160 2.00000 104 -7.9849 2.00000 105 -7.9106 2.00000 106 -7.8340 2.00000 107 -7.8095 2.00000 108 -7.7345 2.00000 109 -7.7059 2.00000 110 -7.6833 2.00000 111 -7.6503 2.00000 112 -7.6284 2.00000 113 -7.5553 2.00000 114 -7.5491 2.00000 115 -7.4743 2.00000 116 -7.4430 2.00000 117 -7.0299 2.00000 118 -6.9983 2.00000 119 -6.8799 2.00000 120 -6.8194 2.00000 121 -6.8035 2.00000 122 -6.7671 2.00000 123 -6.6316 2.00000 124 -6.5923 2.00000 125 -6.4638 2.00000 126 -6.4481 2.00000 127 -6.3874 2.00000 128 -6.3184 2.00000 129 -6.2563 2.00000 130 -6.2354 2.00000 131 -6.1442 2.00000 132 -6.1237 2.00000 133 -5.5311 2.00000 134 -5.4851 2.00000 135 -5.3191 2.00000 136 -5.2534 2.00000 137 -5.1589 2.00000 138 -5.1129 2.00000 139 -4.9681 2.00000 140 -4.8583 2.00000 141 -4.7138 2.00000 142 -4.7081 2.00000 143 -4.5635 2.00000 144 -4.5597 2.00000 145 -4.4282 2.00000 146 -4.4279 2.00000 147 -4.2632 2.00000 148 -4.2530 2.00000 149 -4.1633 2.00000 150 -4.1020 2.00000 151 -4.0605 2.00000 152 -4.0405 2.00000 153 -3.7024 2.00000 154 -3.6588 2.00000 155 -2.7489 2.00000 156 -2.7325 2.00000 157 -2.6261 2.00000 158 -2.5708 2.00000 159 -2.4112 2.00000 160 -2.4012 2.00000 161 -0.9265 0.00000 162 -0.0910 0.00000 163 0.5544 0.00000 164 0.6411 0.00000 165 0.9538 0.00000 166 1.4034 0.00000 167 1.6520 0.00000 168 1.7382 0.00000 169 1.9286 0.00000 170 2.1694 0.00000 171 2.2282 0.00000 172 2.4028 0.00000 173 2.5426 0.00000 174 2.6115 0.00000 175 2.6302 0.00000 176 2.7156 0.00000 177 2.8637 0.00000 178 2.9808 0.00000 179 3.0753 0.00000 180 3.1126 0.00000 181 3.1522 0.00000 182 3.1896 0.00000 183 3.3511 0.00000 184 3.4192 0.00000 185 3.4411 0.00000 186 3.5762 0.00000 187 3.6079 0.00000 188 3.6595 0.00000 189 3.7767 0.00000 190 3.9168 0.00000 191 4.0917 0.00000 192 4.1740 0.00000 193 4.2445 0.00000 194 4.3153 0.00000 195 4.3397 0.00000 196 4.4517 0.00000 197 4.5022 0.00000 198 4.5111 0.00000 199 4.6161 0.00000 200 4.6824 0.00000 201 4.7167 0.00000 202 4.8678 0.00000 203 4.9163 0.00000 204 4.9975 0.00000 205 4.9976 0.00000 206 5.1765 0.00000 207 5.1881 0.00000 208 5.2476 0.00000 209 5.2619 0.00000 210 5.3308 0.00000 211 5.3519 0.00000 212 5.4140 0.00000 213 5.4927 0.00000 214 5.5920 0.00000 215 5.6465 0.00000 216 5.6628 0.00000 217 5.7579 0.00000 218 5.7957 0.00000 219 5.8182 0.00000 220 5.8824 0.00000 221 5.9333 0.00000 222 5.9390 0.00000 223 5.9905 0.00000 224 6.0413 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5870 2.00000 2 -28.5870 2.00000 3 -26.1350 2.00000 4 -26.1350 2.00000 5 -25.7110 2.00000 6 -25.7110 2.00000 7 -25.6014 2.00000 8 -25.6014 2.00000 9 -25.3090 2.00000 10 -25.3090 2.00000 11 -25.1804 2.00000 12 -25.1804 2.00000 13 -24.9637 2.00000 14 -24.9637 2.00000 15 -24.6970 2.00000 16 -24.6970 2.00000 17 -24.4459 2.00000 18 -24.4459 2.00000 19 -24.4017 2.00000 20 -24.4017 2.00000 21 -24.1456 2.00000 22 -24.1456 2.00000 23 -23.3077 2.00000 24 -23.3077 2.00000 25 -23.2075 2.00000 26 -23.2075 2.00000 27 -22.2510 2.00000 28 -22.2510 2.00000 29 -21.9319 2.00000 30 -21.9319 2.00000 31 -21.5944 2.00000 32 -21.5944 2.00000 33 -21.4932 2.00000 34 -21.4932 2.00000 35 -20.8070 2.00000 36 -20.8070 2.00000 37 -20.6543 2.00000 38 -20.6543 2.00000 39 -20.4974 2.00000 40 -20.4974 2.00000 41 -14.7619 2.00000 42 -14.7619 2.00000 43 -13.9346 2.00000 44 -13.9346 2.00000 45 -13.7052 2.00000 46 -13.7052 2.00000 47 -13.5452 2.00000 48 -13.5452 2.00000 49 -12.9651 2.00000 50 -12.9651 2.00000 51 -12.8484 2.00000 52 -12.8484 2.00000 53 -12.7303 2.00000 54 -12.7303 2.00000 55 -11.9295 2.00000 56 -11.9295 2.00000 57 -11.7254 2.00000 58 -11.7254 2.00000 59 -11.5125 2.00000 60 -11.5125 2.00000 61 -11.1622 2.00000 62 -11.1622 2.00000 63 -11.0901 2.00000 64 -11.0901 2.00000 65 -10.9227 2.00000 66 -10.9227 2.00000 67 -10.7898 2.00000 68 -10.7898 2.00000 69 -10.5098 2.00000 70 -10.5098 2.00000 71 -10.3806 2.00000 72 -10.3806 2.00000 73 -10.2385 2.00000 74 -10.2385 2.00000 75 -10.1604 2.00000 76 -10.1604 2.00000 77 -9.8604 2.00000 78 -9.8604 2.00000 79 -9.8451 2.00000 80 -9.8451 2.00000 81 -9.8144 2.00000 82 -9.8144 2.00000 83 -9.3730 2.00000 84 -9.3730 2.00000 85 -9.0969 2.00000 86 -9.0969 2.00000 87 -8.7195 2.00000 88 -8.7195 2.00000 89 -8.5619 2.00000 90 -8.5619 2.00000 91 -8.4622 2.00000 92 -8.4622 2.00000 93 -8.3559 2.00000 94 -8.3559 2.00000 95 -8.2909 2.00000 96 -8.2909 2.00000 97 -8.1614 2.00000 98 -8.1614 2.00000 99 -8.0464 2.00000 100 -8.0464 2.00000 101 -8.0312 2.00000 102 -8.0312 2.00000 103 -7.9156 2.00000 104 -7.9156 2.00000 105 -7.8802 2.00000 106 -7.8802 2.00000 107 -7.8051 2.00000 108 -7.8051 2.00000 109 -7.7551 2.00000 110 -7.7551 2.00000 111 -7.6154 2.00000 112 -7.6154 2.00000 113 -7.5443 2.00000 114 -7.5443 2.00000 115 -7.4184 2.00000 116 -7.4184 2.00000 117 -7.0584 2.00000 118 -7.0584 2.00000 119 -6.8942 2.00000 120 -6.8942 2.00000 121 -6.7858 2.00000 122 -6.7858 2.00000 123 -6.5888 2.00000 124 -6.5888 2.00000 125 -6.4183 2.00000 126 -6.4183 2.00000 127 -6.3239 2.00000 128 -6.3239 2.00000 129 -6.2584 2.00000 130 -6.2584 2.00000 131 -6.0700 2.00000 132 -6.0700 2.00000 133 -5.4657 2.00000 134 -5.4657 2.00000 135 -5.2905 2.00000 136 -5.2905 2.00000 137 -5.1768 2.00000 138 -5.1768 2.00000 139 -4.9196 2.00000 140 -4.9196 2.00000 141 -4.6658 2.00000 142 -4.6658 2.00000 143 -4.5617 2.00000 144 -4.5617 2.00000 145 -4.3995 2.00000 146 -4.3995 2.00000 147 -4.2584 2.00000 148 -4.2584 2.00000 149 -4.1349 2.00000 150 -4.1349 2.00000 151 -4.0832 2.00000 152 -4.0832 2.00000 153 -3.6882 2.00000 154 -3.6882 2.00000 155 -2.7410 2.00000 156 -2.7410 2.00000 157 -2.5997 2.00000 158 -2.5997 2.00000 159 -2.4081 2.00000 160 -2.4081 2.00000 161 -0.8506 0.00000 162 -0.8506 0.00000 163 0.6185 0.00000 164 0.6185 0.00000 165 1.4905 0.00000 166 1.4905 0.00000 167 1.6894 0.00000 168 1.6894 0.00000 169 2.0452 0.00000 170 2.0452 0.00000 171 2.3069 0.00000 172 2.3069 0.00000 173 2.6274 0.00000 174 2.6274 0.00000 175 2.6965 0.00000 176 2.6965 0.00000 177 2.8860 0.00000 178 2.8860 0.00000 179 3.0273 0.00000 180 3.0273 0.00000 181 3.1269 0.00000 182 3.1269 0.00000 183 3.3500 0.00000 184 3.3500 0.00000 185 3.4747 0.00000 186 3.4747 0.00000 187 3.6226 0.00000 188 3.6226 0.00000 189 3.8440 0.00000 190 3.8440 0.00000 191 4.0153 0.00000 192 4.0153 0.00000 193 4.3503 0.00000 194 4.3503 0.00000 195 4.4003 0.00000 196 4.4003 0.00000 197 4.4843 0.00000 198 4.4843 0.00000 199 4.6261 0.00000 200 4.6261 0.00000 201 4.8152 0.00000 202 4.8152 0.00000 203 4.9204 0.00000 204 4.9204 0.00000 205 4.9936 0.00000 206 4.9936 0.00000 207 5.2185 0.00000 208 5.2185 0.00000 209 5.3832 0.00000 210 5.3832 0.00000 211 5.4458 0.00000 212 5.4458 0.00000 213 5.4854 0.00000 214 5.4854 0.00000 215 5.6598 0.00000 216 5.6598 0.00000 217 5.7697 0.00000 218 5.7697 0.00000 219 5.9342 0.00000 220 5.9342 0.00000 221 6.0132 0.00000 222 6.0132 0.00000 223 6.0749 0.00000 224 6.0749 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5855 2.00000 2 -28.5842 2.00000 3 -26.1342 2.00000 4 -26.1323 2.00000 5 -25.7094 2.00000 6 -25.6994 2.00000 7 -25.6237 2.00000 8 -25.6102 2.00000 9 -25.3045 2.00000 10 -25.2859 2.00000 11 -25.2245 2.00000 12 -25.1731 2.00000 13 -24.9661 2.00000 14 -24.9598 2.00000 15 -24.7681 2.00000 16 -24.7475 2.00000 17 -24.4934 2.00000 18 -24.4686 2.00000 19 -24.2952 2.00000 20 -24.2905 2.00000 21 -24.1395 2.00000 22 -24.1391 2.00000 23 -23.3122 2.00000 24 -23.3037 2.00000 25 -23.2104 2.00000 26 -23.2054 2.00000 27 -22.2525 2.00000 28 -22.2445 2.00000 29 -21.9735 2.00000 30 -21.9506 2.00000 31 -21.6494 2.00000 32 -21.5225 2.00000 33 -21.4558 2.00000 34 -21.4555 2.00000 35 -20.8788 2.00000 36 -20.7733 2.00000 37 -20.6724 2.00000 38 -20.6276 2.00000 39 -20.5203 2.00000 40 -20.4827 2.00000 41 -14.8042 2.00000 42 -14.7927 2.00000 43 -13.9535 2.00000 44 -13.9383 2.00000 45 -13.7908 2.00000 46 -13.7898 2.00000 47 -13.4958 2.00000 48 -13.4443 2.00000 49 -13.1670 2.00000 50 -13.1274 2.00000 51 -12.8965 2.00000 52 -12.8690 2.00000 53 -12.6166 2.00000 54 -12.5597 2.00000 55 -11.8964 2.00000 56 -11.8038 2.00000 57 -11.7340 2.00000 58 -11.6948 2.00000 59 -11.4965 2.00000 60 -11.3275 2.00000 61 -11.2014 2.00000 62 -11.1298 2.00000 63 -11.1091 2.00000 64 -11.0841 2.00000 65 -10.9362 2.00000 66 -10.9158 2.00000 67 -10.8255 2.00000 68 -10.7071 2.00000 69 -10.5389 2.00000 70 -10.3733 2.00000 71 -10.3573 2.00000 72 -10.2281 2.00000 73 -10.2102 2.00000 74 -10.2064 2.00000 75 -10.1884 2.00000 76 -10.1784 2.00000 77 -10.0310 2.00000 78 -10.0072 2.00000 79 -9.8158 2.00000 80 -9.7918 2.00000 81 -9.7687 2.00000 82 -9.7399 2.00000 83 -9.4440 2.00000 84 -9.3267 2.00000 85 -9.1682 2.00000 86 -9.0522 2.00000 87 -8.7711 2.00000 88 -8.7630 2.00000 89 -8.6614 2.00000 90 -8.5932 2.00000 91 -8.4153 2.00000 92 -8.4143 2.00000 93 -8.3590 2.00000 94 -8.3552 2.00000 95 -8.2790 2.00000 96 -8.2714 2.00000 97 -8.1866 2.00000 98 -8.1721 2.00000 99 -8.1300 2.00000 100 -8.1159 2.00000 101 -8.0831 2.00000 102 -8.0084 2.00000 103 -7.9951 2.00000 104 -7.8921 2.00000 105 -7.8834 2.00000 106 -7.8336 2.00000 107 -7.8136 2.00000 108 -7.7487 2.00000 109 -7.6987 2.00000 110 -7.6765 2.00000 111 -7.6539 2.00000 112 -7.6509 2.00000 113 -7.5673 2.00000 114 -7.5297 2.00000 115 -7.4519 2.00000 116 -7.3074 2.00000 117 -7.0968 2.00000 118 -6.9952 2.00000 119 -6.9948 2.00000 120 -6.8314 2.00000 121 -6.8127 2.00000 122 -6.7653 2.00000 123 -6.6383 2.00000 124 -6.5111 2.00000 125 -6.4701 2.00000 126 -6.4316 2.00000 127 -6.4137 2.00000 128 -6.3582 2.00000 129 -6.2517 2.00000 130 -6.2376 2.00000 131 -6.1347 2.00000 132 -6.1217 2.00000 133 -5.5585 2.00000 134 -5.4642 2.00000 135 -5.3229 2.00000 136 -5.2318 2.00000 137 -5.1436 2.00000 138 -5.1368 2.00000 139 -4.9768 2.00000 140 -4.8646 2.00000 141 -4.7015 2.00000 142 -4.6893 2.00000 143 -4.5969 2.00000 144 -4.5746 2.00000 145 -4.4893 2.00000 146 -4.3663 2.00000 147 -4.2206 2.00000 148 -4.2183 2.00000 149 -4.1522 2.00000 150 -4.1482 2.00000 151 -4.1217 2.00000 152 -4.0034 2.00000 153 -3.7033 2.00000 154 -3.6546 2.00000 155 -2.7433 2.00000 156 -2.7380 2.00000 157 -2.6456 2.00000 158 -2.5481 2.00000 159 -2.4209 2.00000 160 -2.3876 2.00000 161 -0.5567 0.00000 162 -0.5115 0.00000 163 0.4144 0.00000 164 0.5583 0.00000 165 1.1245 0.00000 166 1.1768 0.00000 167 1.7772 0.00000 168 1.9375 0.00000 169 2.0690 0.00000 170 2.1348 0.00000 171 2.2394 0.00000 172 2.3873 0.00000 173 2.5338 0.00000 174 2.5791 0.00000 175 2.7659 0.00000 176 2.8049 0.00000 177 2.9268 0.00000 178 2.9687 0.00000 179 3.0874 0.00000 180 3.1435 0.00000 181 3.2009 0.00000 182 3.2191 0.00000 183 3.3781 0.00000 184 3.3940 0.00000 185 3.4750 0.00000 186 3.5979 0.00000 187 3.6133 0.00000 188 3.6862 0.00000 189 3.7378 0.00000 190 3.7908 0.00000 191 3.9763 0.00000 192 4.0355 0.00000 193 4.1724 0.00000 194 4.2108 0.00000 195 4.3166 0.00000 196 4.4106 0.00000 197 4.5441 0.00000 198 4.5684 0.00000 199 4.7073 0.00000 200 4.7114 0.00000 201 4.8195 0.00000 202 4.8427 0.00000 203 4.8668 0.00000 204 4.8874 0.00000 205 4.9794 0.00000 206 5.0836 0.00000 207 5.1084 0.00000 208 5.1659 0.00000 209 5.2618 0.00000 210 5.3672 0.00000 211 5.4239 0.00000 212 5.4561 0.00000 213 5.5220 0.00000 214 5.5525 0.00000 215 5.6070 0.00000 216 5.6084 0.00000 217 5.6760 0.00000 218 5.7394 0.00000 219 5.7737 0.00000 220 5.8073 0.00000 221 5.8191 0.00000 222 5.9089 0.00000 223 5.9331 0.00000 224 5.9959 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.976 -0.001 0.009 -0.009 -0.002 0.019 -0.018 -0.000 -0.001 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.009 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.009 -0.001 0.001 6.909 -0.001 0.002 10.345 -0.001 -0.002 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.005 0.019 -0.001 10.346 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.345 -0.002 0.003 14.566 -0.000 -0.001 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.001 0.006 -0.000 0.001 0.007 -0.000 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.890 -0.042 0.001 -0.033 0.026 -0.001 0.004 -0.004 0.002 0.013 -0.009 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.001 -0.000 0.097 0.006 0.001 -0.010 -0.001 -0.000 0.002 -0.001 -0.003 -0.005 -0.011 -0.033 0.001 0.006 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.002 0.000 0.013 -0.006 0.026 -0.002 0.001 -0.013 0.113 -0.000 0.002 -0.012 -0.008 -0.004 0.005 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.002 -0.006 -0.008 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.006 0.013 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.005 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288136 Edisp (eV): -5.44313 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81809.52059 82321.20686-88896.55487 -366.05568 232.68111 489.88337 Hartree 86550.48554 86940.35352-81037.43013 -234.77187 92.74651 297.13582 E(xc) -1471.49964 -1470.80862 -1473.95240 -0.59794 0.68874 1.44314 Local ************************165570.88511 587.56044 -282.89217 -753.77305 n-local -842.20277 -835.19107 -859.81805 -1.90902 -2.63651 1.19747 augment 207.60307 208.38669 219.92340 0.79790 -2.86692 -1.92686 Kinetic 6078.60003 6078.07902 6268.78586 13.38133 -37.84763 -33.07458 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82631 -6.82567 -5.93242 0.14763 -0.13701 0.04514 ------------------------------------------------------------------------------------- Total 5.52440 3.49201 -1.35484 -1.44722 -0.26386 0.93045 in kB 4.76867 3.01431 -1.16950 -1.24924 -0.22777 0.80316 external pressure = 2.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.534E+01 -.150E+01 0.151E+03 -.438E+01 0.159E+01 -.152E+03 -.951E+00 -.767E-01 0.111E+01 -.160E-03 -.260E-04 -.439E-02 0.534E+01 -.150E+01 0.151E+03 -.438E+01 0.159E+01 -.152E+03 -.951E+00 -.767E-01 0.111E+01 -.160E-03 -.260E-04 -.439E-02 -.596E+01 0.166E+01 -.290E+03 0.577E+01 -.217E+01 0.289E+03 0.210E+00 0.512E+00 0.115E+01 -.217E-03 -.396E-04 0.817E-03 -.596E+01 0.166E+01 -.290E+03 0.577E+01 -.217E+01 0.289E+03 0.210E+00 0.512E+00 0.115E+01 -.217E-03 -.396E-04 0.817E-03 -.331E+01 -.235E+01 -.298E+03 0.282E+01 0.413E+01 0.292E+03 0.485E+00 -.165E+01 0.590E+01 -.101E-03 -.236E-02 0.606E-03 -.319E+01 0.594E+01 0.995E+03 0.159E+01 -.698E+01 -.999E+03 0.146E+01 0.110E+01 0.424E+01 0.193E-02 0.211E-02 -.122E-01 -.331E+01 -.235E+01 -.298E+03 0.282E+01 0.413E+01 0.292E+03 0.485E+00 -.165E+01 0.590E+01 -.101E-03 -.236E-02 0.606E-03 -.319E+01 0.594E+01 0.995E+03 0.159E+01 -.698E+01 -.999E+03 0.146E+01 0.110E+01 0.424E+01 0.193E-02 0.211E-02 -.122E-01 -.190E+03 0.121E+03 -.224E+03 0.227E+03 -.144E+03 0.217E+03 -.361E+02 0.226E+02 0.755E+01 -.160E-02 0.815E-03 0.383E-02 0.206E+03 -.116E+03 0.123E+04 -.241E+03 0.139E+03 -.126E+04 0.347E+02 -.226E+02 0.273E+02 -.222E-02 -.894E-02 -.158E-01 -.190E+03 0.121E+03 -.224E+03 0.227E+03 -.144E+03 0.217E+03 -.361E+02 0.226E+02 0.755E+01 -.160E-02 0.815E-03 0.383E-02 0.206E+03 -.116E+03 0.123E+04 -.241E+03 0.139E+03 -.126E+04 0.347E+02 -.226E+02 0.273E+02 -.222E-02 -.894E-02 -.158E-01 0.856E+01 -.828E+02 -.881E+03 -.927E+01 0.928E+02 0.911E+03 0.715E+00 -.998E+01 -.303E+02 -.920E-03 0.142E-02 0.241E-02 -.263E+02 0.238E+03 0.122E+04 0.316E+02 -.280E+03 -.125E+04 -.523E+01 0.422E+02 0.266E+02 0.110E-01 -.975E-02 -.374E-02 0.856E+01 -.828E+02 -.881E+03 -.927E+01 0.928E+02 0.911E+03 0.715E+00 -.998E+01 -.303E+02 -.920E-03 0.142E-02 0.241E-02 -.263E+02 0.238E+03 0.122E+04 0.316E+02 -.280E+03 -.125E+04 -.523E+01 0.422E+02 0.266E+02 0.110E-01 -.975E-02 -.374E-02 -.198E+02 -.211E+03 0.782E+01 0.238E+02 0.253E+03 -.369E+02 -.396E+01 -.419E+02 0.292E+02 0.794E-03 0.292E-02 0.788E-03 0.827E+02 0.771E+02 0.446E+03 -.923E+02 -.880E+02 -.415E+03 0.958E+01 0.107E+02 -.318E+02 0.277E-02 -.406E-02 -.809E-02 -.198E+02 -.211E+03 0.782E+01 0.238E+02 0.253E+03 -.369E+02 -.396E+01 -.419E+02 0.292E+02 0.794E-03 0.292E-02 0.788E-03 0.827E+02 0.771E+02 0.446E+03 -.923E+02 -.880E+02 -.415E+03 0.958E+01 0.107E+02 -.318E+02 0.277E-02 -.406E-02 -.809E-02 0.173E+03 0.135E+03 -.188E+03 -.208E+03 -.160E+03 0.175E+03 0.348E+02 0.251E+02 0.129E+02 0.265E-02 0.312E-02 -.224E-03 -.229E+03 -.119E+03 0.104E+04 0.262E+03 0.141E+03 -.105E+04 -.336E+02 -.223E+02 0.787E+01 0.546E-02 -.587E-02 -.104E-01 0.173E+03 0.135E+03 -.188E+03 -.208E+03 -.160E+03 0.175E+03 0.348E+02 0.251E+02 0.129E+02 0.265E-02 0.312E-02 -.224E-03 -.229E+03 -.119E+03 0.104E+04 0.262E+03 0.141E+03 -.105E+04 -.336E+02 -.223E+02 0.787E+01 0.546E-02 -.587E-02 -.104E-01 -.233E+01 -.183E+02 0.185E+03 -.135E+02 0.870E+01 -.219E+03 0.157E+02 0.965E+01 0.339E+02 -.158E-02 -.358E-02 -.810E-02 0.218E+02 0.147E+02 0.646E+03 -.216E+02 -.153E+02 -.615E+03 -.258E+00 0.551E+00 -.312E+02 0.110E-02 0.104E-01 -.157E-01 -.233E+01 -.183E+02 0.185E+03 -.135E+02 0.870E+01 -.219E+03 0.157E+02 0.965E+01 0.339E+02 -.158E-02 -.358E-02 -.810E-02 0.218E+02 0.147E+02 0.646E+03 -.216E+02 -.153E+02 -.615E+03 -.258E+00 0.551E+00 -.312E+02 0.110E-02 0.104E-01 -.157E-01 -.277E+02 0.589E+02 0.119E+03 0.563E+02 -.823E+02 -.992E+02 -.286E+02 0.235E+02 -.197E+02 -.166E-02 -.153E-02 -.150E-01 0.512E+02 -.487E+02 0.787E+03 -.781E+02 0.588E+02 -.780E+03 0.268E+02 -.102E+02 -.621E+01 0.257E-02 0.285E-02 -.132E-01 -.277E+02 0.589E+02 0.119E+03 0.563E+02 -.823E+02 -.992E+02 -.286E+02 0.235E+02 -.197E+02 -.166E-02 -.153E-02 -.150E-01 0.512E+02 -.487E+02 0.787E+03 -.781E+02 0.588E+02 -.780E+03 0.268E+02 -.102E+02 -.621E+01 0.257E-02 0.285E-02 -.132E-01 0.527E+02 -.290E+02 0.177E+03 -.751E+02 0.409E+02 -.149E+03 0.224E+02 -.119E+02 -.281E+02 -.191E-02 0.281E-02 -.107E-01 -.482E+02 -.184E+02 0.496E+03 0.347E+02 0.642E+01 -.468E+03 0.136E+02 0.121E+02 -.279E+02 0.295E-02 0.273E-02 -.976E-02 0.527E+02 -.290E+02 0.177E+03 -.751E+02 0.409E+02 -.149E+03 0.224E+02 -.119E+02 -.281E+02 -.191E-02 0.281E-02 -.107E-01 -.482E+02 -.184E+02 0.496E+03 0.347E+02 0.642E+01 -.468E+03 0.136E+02 0.121E+02 -.279E+02 0.295E-02 0.273E-02 -.976E-02 -.631E+01 0.123E+01 -.813E+03 -.108E+02 0.175E+01 0.842E+03 0.171E+02 -.301E+01 -.283E+02 -.957E-03 0.218E-02 0.702E-02 0.496E+02 -.112E+02 -.110E+04 -.679E+02 0.265E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.508E-02 -.456E-02 0.274E-02 -.631E+01 0.123E+01 -.813E+03 -.108E+02 0.175E+01 0.842E+03 0.171E+02 -.301E+01 -.283E+02 -.957E-03 0.218E-02 0.702E-02 0.496E+02 -.112E+02 -.110E+04 -.679E+02 0.265E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.508E-02 -.456E-02 0.274E-02 -.124E+01 -.243E+01 -.739E+03 0.184E+02 0.589E+01 0.766E+03 -.171E+02 -.350E+01 -.269E+02 -.273E-02 0.513E-02 -.723E-03 -.362E+02 0.122E+02 -.110E+04 0.564E+02 0.809E+01 0.113E+04 -.202E+02 -.202E+02 -.256E+02 -.364E-02 -.327E-02 -.132E-02 -.124E+01 -.243E+01 -.739E+03 0.184E+02 0.589E+01 0.766E+03 -.171E+02 -.350E+01 -.269E+02 -.273E-02 0.513E-02 -.723E-03 -.362E+02 0.122E+02 -.110E+04 0.564E+02 0.809E+01 0.113E+04 -.202E+02 -.202E+02 -.256E+02 -.364E-02 -.327E-02 -.132E-02 -.578E+02 0.300E+00 -.114E+04 0.969E+02 -.141E+02 0.113E+04 -.388E+02 0.136E+02 0.970E+01 -.515E-02 0.745E-02 0.626E-03 0.748E+01 -.779E+01 -.415E+03 -.630E+01 0.207E+02 0.442E+03 -.121E+01 -.129E+02 -.268E+02 -.547E-03 -.727E-03 0.411E-03 -.578E+02 0.300E+00 -.114E+04 0.969E+02 -.141E+02 0.113E+04 -.388E+02 0.136E+02 0.970E+01 -.515E-02 0.745E-02 0.626E-03 0.748E+01 -.779E+01 -.415E+03 -.630E+01 0.207E+02 0.442E+03 -.121E+01 -.129E+02 -.268E+02 -.547E-03 -.727E-03 0.411E-03 0.680E+01 -.597E+02 -.208E+02 -.844E+01 0.666E+02 0.252E+02 0.162E+01 -.689E+01 -.450E+01 -.927E-04 0.115E-03 -.872E-03 -.495E+01 0.231E+02 0.173E+03 0.741E+01 -.273E+02 -.177E+03 -.248E+01 0.418E+01 0.423E+01 -.762E-04 0.369E-03 -.245E-02 0.680E+01 -.597E+02 -.208E+02 -.844E+01 0.666E+02 0.252E+02 0.162E+01 -.689E+01 -.450E+01 -.927E-04 0.115E-03 -.872E-03 -.495E+01 0.231E+02 0.173E+03 0.741E+01 -.273E+02 -.177E+03 -.248E+01 0.418E+01 0.423E+01 -.762E-04 0.369E-03 -.245E-02 -.480E+02 0.250E+02 -.887E+01 0.541E+02 -.292E+02 0.125E+02 -.611E+01 0.419E+01 -.357E+01 -.248E-03 -.701E-04 -.121E-02 0.244E+02 -.115E+02 0.173E+03 -.281E+02 0.150E+02 -.178E+03 0.372E+01 -.344E+01 0.430E+01 0.280E-03 0.356E-03 -.195E-02 -.480E+02 0.250E+02 -.887E+01 0.541E+02 -.292E+02 0.125E+02 -.611E+01 0.419E+01 -.357E+01 -.248E-03 -.701E-04 -.121E-02 0.244E+02 -.115E+02 0.173E+03 -.281E+02 0.150E+02 -.178E+03 0.372E+01 -.344E+01 0.430E+01 0.280E-03 0.356E-03 -.195E-02 0.556E+02 0.321E+02 0.876E+02 -.613E+02 -.347E+02 -.929E+02 0.568E+01 0.261E+01 0.534E+01 0.469E-03 0.362E-04 -.203E-02 -.359E+02 -.230E+02 0.110E+03 0.422E+02 0.270E+02 -.109E+03 -.629E+01 -.392E+01 -.107E+01 -.234E-03 -.239E-03 -.229E-02 0.556E+02 0.321E+02 0.876E+02 -.613E+02 -.347E+02 -.929E+02 0.568E+01 0.261E+01 0.534E+01 0.469E-03 0.362E-04 -.203E-02 -.359E+02 -.230E+02 0.110E+03 0.422E+02 0.270E+02 -.109E+03 -.629E+01 -.392E+01 -.107E+01 -.234E-03 -.239E-03 -.229E-02 0.174E+02 -.620E+02 0.263E+01 -.194E+02 0.698E+02 -.106E+01 0.194E+01 -.783E+01 -.156E+01 -.155E-05 -.412E-04 -.158E-02 -.136E+02 0.296E+02 0.192E+03 0.148E+02 -.355E+02 -.197E+03 -.116E+01 0.603E+01 0.433E+01 0.272E-03 -.153E-03 -.239E-02 0.174E+02 -.620E+02 0.263E+01 -.194E+02 0.698E+02 -.106E+01 0.194E+01 -.783E+01 -.156E+01 -.155E-05 -.412E-04 -.158E-02 -.136E+02 0.296E+02 0.192E+03 0.148E+02 -.355E+02 -.197E+03 -.116E+01 0.603E+01 0.433E+01 0.272E-03 -.153E-03 -.239E-02 -.724E+02 -.107E+02 0.650E+02 0.801E+02 0.111E+02 -.672E+02 -.770E+01 -.416E+00 0.220E+01 0.668E-04 0.462E-04 -.208E-02 0.149E+01 -.566E+01 0.157E+03 -.474E+01 0.624E+01 -.161E+03 0.332E+01 -.557E+00 0.459E+01 -.504E-03 -.285E-04 -.293E-02 -.724E+02 -.107E+02 0.650E+02 0.801E+02 0.111E+02 -.672E+02 -.770E+01 -.416E+00 0.220E+01 0.668E-04 0.462E-04 -.208E-02 0.149E+01 -.566E+01 0.157E+03 -.474E+01 0.624E+01 -.161E+03 0.332E+01 -.557E+00 0.459E+01 -.504E-03 -.285E-04 -.293E-02 0.264E+02 0.241E+02 0.774E+02 -.285E+02 -.279E+02 -.809E+02 0.203E+01 0.378E+01 0.352E+01 -.164E-03 -.153E-03 -.215E-02 -.599E+02 -.320E+02 0.114E+03 0.666E+02 0.356E+02 -.116E+03 -.686E+01 -.355E+01 0.186E+01 -.296E-04 -.383E-04 -.210E-02 0.264E+02 0.241E+02 0.774E+02 -.285E+02 -.279E+02 -.809E+02 0.203E+01 0.378E+01 0.352E+01 -.164E-03 -.153E-03 -.215E-02 -.599E+02 -.320E+02 0.114E+03 0.666E+02 0.356E+02 -.116E+03 -.686E+01 -.355E+01 0.186E+01 -.296E-04 -.383E-04 -.210E-02 0.409E+00 -.183E+02 -.527E+02 -.140E+01 0.224E+02 0.473E+02 0.101E+01 -.413E+01 0.534E+01 -.332E-03 0.499E-03 -.172E-04 0.235E+02 0.589E+02 -.136E+03 -.243E+02 -.658E+02 0.133E+03 0.809E+00 0.690E+01 0.330E+01 -.131E-04 -.102E-03 0.485E-03 0.409E+00 -.183E+02 -.527E+02 -.140E+01 0.224E+02 0.473E+02 0.101E+01 -.413E+01 0.534E+01 -.332E-03 0.499E-03 -.172E-04 0.235E+02 0.589E+02 -.136E+03 -.243E+02 -.658E+02 0.133E+03 0.809E+00 0.690E+01 0.330E+01 -.131E-04 -.102E-03 0.485E-03 -.490E+02 0.171E+02 -.109E+03 0.551E+02 -.213E+02 0.107E+03 -.608E+01 0.421E+01 0.164E+01 0.245E-03 -.153E-03 0.405E-03 -.446E+02 -.207E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.316E+01 0.144E-03 -.193E-03 0.325E-03 -.490E+02 0.171E+02 -.109E+03 0.551E+02 -.213E+02 0.107E+03 -.608E+01 0.421E+01 0.164E+01 0.245E-03 -.153E-03 0.405E-03 -.446E+02 -.207E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.316E+01 0.144E-03 -.193E-03 0.325E-03 0.480E+02 0.155E+02 -.103E+03 -.541E+02 -.197E+02 0.102E+03 0.615E+01 0.419E+01 0.128E+01 0.228E-03 0.171E-03 0.332E-03 0.498E+02 -.155E+02 -.147E+03 -.561E+02 0.175E+02 0.144E+03 0.633E+01 -.202E+01 0.347E+01 0.572E-03 -.434E-03 0.662E-03 0.480E+02 0.155E+02 -.103E+03 -.541E+02 -.197E+02 0.102E+03 0.615E+01 0.419E+01 0.128E+01 0.228E-03 0.171E-03 0.332E-03 0.498E+02 -.155E+02 -.147E+03 -.561E+02 0.175E+02 0.144E+03 0.633E+01 -.202E+01 0.347E+01 0.572E-03 -.434E-03 0.662E-03 -.373E+01 -.144E+02 -.366E+02 0.497E+01 0.183E+02 0.310E+02 -.127E+01 -.384E+01 0.560E+01 0.840E-04 -.742E-04 0.467E-03 -.153E+02 0.701E+02 -.165E+03 0.157E+02 -.779E+02 0.164E+03 -.400E+00 0.776E+01 0.153E+01 -.239E-03 0.528E-03 0.551E-03 -.373E+01 -.144E+02 -.366E+02 0.497E+01 0.183E+02 0.310E+02 -.127E+01 -.384E+01 0.560E+01 0.840E-04 -.742E-04 0.467E-03 -.153E+02 0.701E+02 -.165E+03 0.157E+02 -.779E+02 0.164E+03 -.400E+00 0.776E+01 0.153E+01 -.239E-03 0.528E-03 0.551E-03 0.229E+02 -.738E+02 -.183E+03 -.257E+02 0.818E+02 0.182E+03 0.276E+01 -.781E+01 0.126E+01 0.217E-03 -.441E-03 0.526E-03 0.403E+02 0.945E+01 -.726E+00 -.469E+02 -.109E+02 -.374E+01 0.663E+01 0.138E+01 0.444E+01 0.748E-04 0.842E-04 -.219E-04 0.229E+02 -.738E+02 -.183E+03 -.257E+02 0.818E+02 0.182E+03 0.276E+01 -.781E+01 0.126E+01 0.217E-03 -.441E-03 0.526E-03 0.403E+02 0.945E+01 -.726E+00 -.469E+02 -.109E+02 -.374E+01 0.663E+01 0.138E+01 0.444E+01 0.748E-04 0.842E-04 -.219E-04 0.553E+02 0.364E+02 -.239E+03 -.609E+02 -.406E+02 0.244E+03 0.556E+01 0.416E+01 -.484E+01 -.511E-04 0.377E-03 0.562E-03 -.326E+02 0.178E+02 -.959E+01 0.390E+02 -.202E+02 0.560E+01 -.631E+01 0.242E+01 0.392E+01 -.593E-04 0.911E-04 -.954E-04 0.553E+02 0.364E+02 -.239E+03 -.609E+02 -.406E+02 0.244E+03 0.556E+01 0.416E+01 -.484E+01 -.511E-04 0.377E-03 0.562E-03 -.326E+02 0.178E+02 -.959E+01 0.390E+02 -.202E+02 0.560E+01 -.631E+01 0.242E+01 0.392E+01 -.593E-04 0.911E-04 -.954E-04 ----------------------------------------------------------------------------------------------- -.134E+02 0.174E+02 0.194E+03 0.234E-12 -.455E-12 -.830E-12 0.134E+02 -.174E+02 -.194E+03 0.668E-02 -.399E-03 -.260E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03104 -0.19252 15.17909 0.041976 0.018146 -0.034628 3.57420 4.75778 15.17909 0.041976 0.018146 -0.034628 6.74609 9.18868 21.23043 0.001289 0.008617 0.005106 3.14085 4.23839 21.23043 0.001289 0.008617 0.005106 3.16307 8.15903 18.99368 -0.004439 0.126108 -0.059941 4.12515 1.38341 12.85895 -0.127281 0.058459 0.010150 6.76831 3.20874 18.99368 -0.004439 0.126108 -0.059941 0.51992 6.33370 12.85895 -0.127281 0.058459 0.010150 0.79336 2.38779 18.87335 0.030961 0.010041 0.022545 6.65603 7.11048 12.23315 -0.034039 -0.034121 0.019650 4.39860 7.33808 18.87335 0.030961 0.010041 0.022545 3.05079 2.16018 12.23315 -0.034039 -0.034121 0.019650 3.11865 8.65525 20.48772 0.007322 0.014453 0.022789 4.36004 0.07830 12.24533 0.046910 -0.145973 -0.079136 6.72388 3.70496 20.48772 0.007322 0.014453 0.022789 0.75481 5.02859 12.24533 0.046910 -0.145973 -0.079136 3.18944 9.35068 18.17439 0.011554 -0.052034 0.067895 3.71804 1.10155 14.33345 0.007082 -0.083229 0.025637 6.79468 4.40039 18.17439 0.011554 -0.052034 0.067895 0.11280 6.05184 14.33345 0.007082 -0.083229 0.025637 1.98000 7.29768 18.77832 -0.033769 -0.013781 0.001173 5.38166 2.20700 12.90242 0.110494 0.058162 0.006972 5.58524 2.34739 18.77832 -0.033769 -0.013781 0.001173 1.77642 7.15730 12.90242 0.110494 0.058162 0.006972 1.27761 0.62332 16.63143 -0.057835 0.041491 0.022898 5.71823 8.67712 14.06746 0.030162 -0.018149 -0.017907 4.88285 5.57362 16.63143 -0.057835 0.041491 0.022898 2.11300 3.72683 14.06746 0.030162 -0.018149 -0.017907 1.90994 4.93990 16.51746 0.019140 0.022988 0.015373 5.05507 4.65959 13.86882 0.000375 -0.071242 -0.047055 5.51517 -0.01040 16.51746 0.019140 0.022988 0.015373 1.44983 9.60989 13.86882 0.000375 -0.071242 -0.047055 0.72140 7.83148 16.00512 -0.003762 0.005852 -0.001895 6.95038 1.89029 14.83854 0.042245 0.057017 -0.046449 4.32664 2.88118 16.00512 -0.003762 0.005852 -0.001895 3.34515 6.84058 14.83854 0.042245 0.057017 -0.046449 1.11821 0.60962 20.76661 0.007956 -0.041968 0.010215 1.03536 7.81696 21.90961 -0.020170 0.068755 0.040057 4.72344 5.55992 20.76661 0.007956 -0.041968 0.010215 4.64060 2.86667 21.90961 -0.020170 0.068755 0.040057 1.55144 5.48629 20.55766 -0.010446 -0.037340 0.029769 1.62497 3.01583 22.03402 0.044285 0.063470 0.005605 5.15667 0.53599 20.55766 -0.010446 -0.037340 0.029769 5.23020 7.96612 22.03402 0.044285 0.063470 0.005605 2.85203 5.35544 23.06069 0.220750 -0.122666 -0.084507 3.22224 3.39585 19.40177 -0.016595 0.022300 0.005075 6.45727 0.40514 23.06069 0.220750 -0.122666 -0.084507 6.82748 8.34615 19.40177 -0.016595 0.022300 0.005075 1.10466 1.41505 17.16882 -0.048839 0.009599 -0.051563 6.12083 8.01732 13.39737 -0.015704 0.015234 -0.006557 4.70989 6.36534 17.16882 -0.048839 0.009599 -0.051563 2.51559 3.06702 13.39737 -0.015704 0.015234 -0.006557 2.00042 0.13979 17.07611 0.022929 -0.054239 0.032752 5.15542 9.21383 13.40915 0.037160 0.004390 0.023413 5.60566 5.09008 17.07611 0.022929 -0.054239 0.032752 1.55019 4.26354 13.40915 0.037160 0.004390 0.023413 1.22078 4.64532 15.88288 -0.050173 0.052331 -0.028753 5.90082 5.16605 14.00427 0.007708 -0.009902 0.005326 4.82602 9.59562 15.88288 -0.050173 0.052331 -0.028753 2.29558 0.21575 14.00427 0.007708 -0.009902 0.005326 1.66757 5.87344 16.69166 -0.003218 -0.013047 -0.018737 5.22583 3.85508 13.30482 -0.002478 0.080150 0.035934 5.27281 0.92315 16.69166 -0.003218 -0.013047 -0.018737 1.62059 8.80537 13.30482 -0.002478 0.080150 0.035934 1.66555 7.87882 15.73087 -0.035164 0.027094 0.008668 6.34384 1.99891 13.99913 0.051899 0.017900 0.047628 5.27079 2.92852 15.73087 -0.035164 0.027094 0.008668 2.73860 6.94921 13.99913 0.051899 0.017900 0.047628 0.37391 7.11849 15.32231 -0.008147 -0.005642 -0.000524 0.58993 2.33102 14.59719 -0.116443 -0.018222 0.001513 3.97915 2.16820 15.32231 -0.008147 -0.005642 -0.000524 4.19517 7.28132 14.59719 -0.116443 -0.018222 0.001513 0.97444 1.22162 19.96937 0.006767 -0.012217 0.004646 0.93808 6.93059 21.47312 -0.002615 -0.048865 -0.011562 4.57968 6.17192 19.96937 0.006767 -0.012217 0.004646 4.54332 1.98029 21.47312 -0.002615 -0.048865 -0.011562 1.91402 0.05684 20.53935 -0.011002 0.000919 0.018882 1.87071 8.13923 21.45518 -0.017736 -0.011739 0.014832 5.51926 5.00713 20.53935 -0.011002 0.000919 0.018882 5.47595 3.18893 21.45518 -0.017736 -0.011739 0.014832 0.74445 4.93368 20.37720 0.029659 0.053857 -0.010907 0.78587 3.27288 21.56033 -0.023944 -0.034016 -0.052065 4.34968 -0.01661 20.37720 0.029659 0.053857 -0.010907 4.39110 8.22318 21.56033 -0.023944 -0.034016 -0.052065 1.72825 6.05073 19.73619 -0.016080 0.015930 -0.014805 1.66915 2.05078 21.83076 -0.009183 -0.067967 -0.032589 5.33349 1.10044 19.73619 -0.016080 0.015930 -0.014805 5.27439 7.00108 21.83076 -0.009183 -0.067967 -0.032589 2.50908 6.25705 22.92080 -0.102510 0.091948 0.052324 2.42232 3.22247 18.85746 -0.012948 -0.010721 -0.001331 6.11432 1.30675 22.92080 -0.102510 0.091948 0.052324 6.02756 8.17276 18.85746 -0.012948 -0.010721 -0.001331 -1.41147 -0.05021 23.61266 -0.009616 -0.047117 0.071683 0.41369 8.03523 18.90402 0.015514 0.008985 -0.027598 2.19377 4.90008 23.61266 -0.009616 -0.047117 0.071683 4.01892 3.08493 18.90402 0.015514 0.008985 -0.027598 ----------------------------------------------------------------------------------- total drift: 0.002254 -0.006078 0.002894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9989873943 eV energy without entropy= -504.9989873943 energy(sigma->0) = -504.99898739 d Force = 0.4662611E-02[-0.363E-04, 0.936E-02] d Energy = 0.4657496E-02 0.511E-05 d Force =-0.1935648E+02[-0.193E+02,-0.194E+02] d Ewald =-0.1935637E+02-0.111E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4625859E-03 (-0.2444040E+00) number of electron 320.0000002 magnetization augmentation part 24.2922662 magnetization free energy = -0.499555389515E+03 energy without entropy= -0.499555389515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5519788E-02 (-0.6321229E-02) number of electron 320.0000002 magnetization augmentation part 24.2949035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 0.7681 free energy = -0.499560909303E+03 energy without entropy= -0.499560909303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4649919E-03 (-0.1427401E-03) number of electron 320.0000002 magnetization augmentation part 24.2941138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 0.9398 1.8980 free energy = -0.499560444312E+03 energy without entropy= -0.499560444312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1187733E-03 (-0.1671859E-03) number of electron 320.0000002 magnetization augmentation part 24.2930932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.2241 0.9520 0.9520 free energy = -0.499560325538E+03 energy without entropy= -0.499560325538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1974359E-04 (-0.3270788E-04) number of electron 320.0000002 magnetization augmentation part 24.2933046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.5828 1.0269 1.0269 0.8481 free energy = -0.499560305795E+03 energy without entropy= -0.499560305795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 475( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1688953E-05 (-0.3774719E-05) number of electron 320.0000002 magnetization augmentation part 24.2933046 magnetization free energy = -0.499560307484E+03 energy without entropy= -0.499560307484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6513 2 -41.6513 3 -44.7694 4 -44.7694 5-100.1230 6 -96.4846 7-100.1230 8 -96.4846 9 -79.8842 10 -75.9826 11 -79.8842 12 -75.9826 13 -80.2355 14 -75.9934 15 -80.2355 16 -75.9934 17 -79.4528 18 -76.4460 19 -79.4528 20 -76.4460 21 -79.8296 22 -76.3484 23 -79.8296 24 -76.3484 25 -78.4704 26 -76.9393 27 -78.4704 28 -76.9393 29 -78.5526 30 -76.8581 31 -78.5526 32 -76.8581 33 -77.5702 34 -77.3726 35 -77.5702 36 -77.3726 37 -80.8120 38 -80.7272 39 -80.8120 40 -80.7272 41 -80.7261 42 -80.7580 43 -80.7261 44 -80.7580 45 -81.3834 46 -79.9943 47 -81.3834 48 -79.9943 49 -42.4741 50 -39.7900 51 -42.4741 52 -39.7900 53 -42.2169 54 -39.8295 55 -42.2169 56 -39.8295 57 -42.0935 58 -40.1939 59 -42.0935 60 -40.1939 61 -42.2746 62 -40.1180 63 -42.2746 64 -40.1180 65 -41.5260 66 -39.8714 67 -41.5260 68 -39.8714 69 -40.0631 70 -41.0640 71 -40.0631 72 -41.0640 73 -43.6626 74 -44.2308 75 -43.6626 76 -44.2308 77 -44.2361 78 -44.0421 79 -44.2361 80 -44.0421 81 -44.1783 82 -44.1479 83 -44.1783 84 -44.1479 85 -43.5870 86 -44.2841 87 -43.5870 88 -44.2841 89 -45.1335 90 -43.4402 91 -45.1335 92 -43.4402 93 -45.2181 94 -43.2776 95 -45.2181 96 -43.2776 E-fermi : -2.0961 XC(G=0): -4.1965 alpha+bet : -3.1374 Fermi energy: -2.0961195725 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5918 2.00000 2 -28.5732 2.00000 3 -26.1286 2.00000 4 -26.1021 2.00000 5 -25.7382 2.00000 6 -25.6581 2.00000 7 -25.5669 2.00000 8 -25.5079 2.00000 9 -25.4937 2.00000 10 -25.2786 2.00000 11 -25.1445 2.00000 12 -25.1126 2.00000 13 -24.9682 2.00000 14 -24.9440 2.00000 15 -24.6946 2.00000 16 -24.6894 2.00000 17 -24.4480 2.00000 18 -24.4266 2.00000 19 -24.4177 2.00000 20 -24.3875 2.00000 21 -24.1816 2.00000 22 -24.0931 2.00000 23 -23.3139 2.00000 24 -23.2889 2.00000 25 -23.2040 2.00000 26 -23.2033 2.00000 27 -22.2601 2.00000 28 -22.2521 2.00000 29 -21.9386 2.00000 30 -21.9369 2.00000 31 -21.6758 2.00000 32 -21.5590 2.00000 33 -21.4862 2.00000 34 -21.4378 2.00000 35 -20.9032 2.00000 36 -20.7286 2.00000 37 -20.7086 2.00000 38 -20.6166 2.00000 39 -20.5194 2.00000 40 -20.4748 2.00000 41 -14.8877 2.00000 42 -14.5225 2.00000 43 -14.0078 2.00000 44 -13.9137 2.00000 45 -13.8424 2.00000 46 -13.7893 2.00000 47 -13.5519 2.00000 48 -13.2678 2.00000 49 -12.9782 2.00000 50 -12.9094 2.00000 51 -12.8630 2.00000 52 -12.8562 2.00000 53 -12.6708 2.00000 54 -12.6635 2.00000 55 -12.0300 2.00000 56 -11.8921 2.00000 57 -11.8545 2.00000 58 -11.6752 2.00000 59 -11.6413 2.00000 60 -11.2683 2.00000 61 -11.2081 2.00000 62 -11.1380 2.00000 63 -11.1228 2.00000 64 -11.0264 2.00000 65 -10.9587 2.00000 66 -10.9248 2.00000 67 -10.7752 2.00000 68 -10.6677 2.00000 69 -10.5409 2.00000 70 -10.5308 2.00000 71 -10.3829 2.00000 72 -10.3646 2.00000 73 -10.2925 2.00000 74 -10.2395 2.00000 75 -10.2054 2.00000 76 -10.0554 2.00000 77 -10.0036 2.00000 78 -9.8643 2.00000 79 -9.8450 2.00000 80 -9.8381 2.00000 81 -9.7573 2.00000 82 -9.6912 2.00000 83 -9.5102 2.00000 84 -9.3778 2.00000 85 -9.0830 2.00000 86 -8.9383 2.00000 87 -8.8733 2.00000 88 -8.6670 2.00000 89 -8.5792 2.00000 90 -8.5374 2.00000 91 -8.4779 2.00000 92 -8.4683 2.00000 93 -8.3960 2.00000 94 -8.3779 2.00000 95 -8.3322 2.00000 96 -8.2585 2.00000 97 -8.2453 2.00000 98 -8.1442 2.00000 99 -8.0350 2.00000 100 -8.0288 2.00000 101 -8.0203 2.00000 102 -7.9733 2.00000 103 -7.9474 2.00000 104 -7.9084 2.00000 105 -7.8781 2.00000 106 -7.8763 2.00000 107 -7.8024 2.00000 108 -7.7874 2.00000 109 -7.7375 2.00000 110 -7.6915 2.00000 111 -7.6256 2.00000 112 -7.6033 2.00000 113 -7.5522 2.00000 114 -7.4976 2.00000 115 -7.4171 2.00000 116 -7.2512 2.00000 117 -7.1264 2.00000 118 -6.9714 2.00000 119 -6.9374 2.00000 120 -6.8052 2.00000 121 -6.8023 2.00000 122 -6.7560 2.00000 123 -6.7014 2.00000 124 -6.6678 2.00000 125 -6.4484 2.00000 126 -6.4445 2.00000 127 -6.3208 2.00000 128 -6.2867 2.00000 129 -6.2461 2.00000 130 -6.2347 2.00000 131 -6.0821 2.00000 132 -6.0327 2.00000 133 -5.5117 2.00000 134 -5.4392 2.00000 135 -5.3339 2.00000 136 -5.2362 2.00000 137 -5.2344 2.00000 138 -5.1265 2.00000 139 -5.0345 2.00000 140 -4.7923 2.00000 141 -4.7220 2.00000 142 -4.6906 2.00000 143 -4.5494 2.00000 144 -4.5325 2.00000 145 -4.4071 2.00000 146 -4.4034 2.00000 147 -4.2367 2.00000 148 -4.2311 2.00000 149 -4.2042 2.00000 150 -4.1445 2.00000 151 -4.0702 2.00000 152 -4.0631 2.00000 153 -3.7324 2.00000 154 -3.6511 2.00000 155 -2.7718 2.00000 156 -2.7375 2.00000 157 -2.6679 2.00000 158 -2.5588 2.00000 159 -2.4224 2.00000 160 -2.4061 2.00000 161 -1.3201 0.00000 162 0.0590 0.00000 163 0.2246 0.00000 164 0.5978 0.00000 165 1.1965 0.00000 166 1.4514 0.00000 167 1.9021 0.00000 168 1.9118 0.00000 169 1.9933 0.00000 170 2.0984 0.00000 171 2.1365 0.00000 172 2.3732 0.00000 173 2.4862 0.00000 174 2.5411 0.00000 175 2.6465 0.00000 176 2.8105 0.00000 177 2.9002 0.00000 178 2.9096 0.00000 179 2.9810 0.00000 180 3.1019 0.00000 181 3.1441 0.00000 182 3.2413 0.00000 183 3.2987 0.00000 184 3.3616 0.00000 185 3.4263 0.00000 186 3.5810 0.00000 187 3.6392 0.00000 188 3.8035 0.00000 189 3.8640 0.00000 190 3.9019 0.00000 191 3.9687 0.00000 192 4.0545 0.00000 193 4.1039 0.00000 194 4.1716 0.00000 195 4.2508 0.00000 196 4.2700 0.00000 197 4.3157 0.00000 198 4.4814 0.00000 199 4.5279 0.00000 200 4.6061 0.00000 201 4.8791 0.00000 202 4.9632 0.00000 203 5.0902 0.00000 204 5.1168 0.00000 205 5.1463 0.00000 206 5.1778 0.00000 207 5.2721 0.00000 208 5.3037 0.00000 209 5.3769 0.00000 210 5.3865 0.00000 211 5.4127 0.00000 212 5.4829 0.00000 213 5.5055 0.00000 214 5.5379 0.00000 215 5.6324 0.00000 216 5.6619 0.00000 217 5.6772 0.00000 218 5.7785 0.00000 219 5.7895 0.00000 220 5.8064 0.00000 221 5.8313 0.00000 222 5.9109 0.00000 223 6.0461 0.00000 224 6.0654 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5851 2.00000 2 -28.5758 2.00000 3 -26.1204 2.00000 4 -26.1070 2.00000 5 -25.7268 2.00000 6 -25.6902 2.00000 7 -25.5451 2.00000 8 -25.5100 2.00000 9 -25.4562 2.00000 10 -25.3424 2.00000 11 -25.1458 2.00000 12 -25.1291 2.00000 13 -24.9615 2.00000 14 -24.9494 2.00000 15 -24.7431 2.00000 16 -24.7322 2.00000 17 -24.4968 2.00000 18 -24.4795 2.00000 19 -24.2910 2.00000 20 -24.2753 2.00000 21 -24.1617 2.00000 22 -24.1013 2.00000 23 -23.3082 2.00000 24 -23.2956 2.00000 25 -23.2042 2.00000 26 -23.2039 2.00000 27 -22.2551 2.00000 28 -22.2513 2.00000 29 -21.9672 2.00000 30 -21.9638 2.00000 31 -21.6374 2.00000 32 -21.5461 2.00000 33 -21.4961 2.00000 34 -21.4344 2.00000 35 -20.8451 2.00000 36 -20.7570 2.00000 37 -20.6927 2.00000 38 -20.6458 2.00000 39 -20.5136 2.00000 40 -20.4931 2.00000 41 -14.8548 2.00000 42 -14.6872 2.00000 43 -13.9991 2.00000 44 -13.9423 2.00000 45 -13.8450 2.00000 46 -13.8150 2.00000 47 -13.4193 2.00000 48 -13.3078 2.00000 49 -13.1474 2.00000 50 -13.1467 2.00000 51 -12.8696 2.00000 52 -12.8449 2.00000 53 -12.5989 2.00000 54 -12.5403 2.00000 55 -11.9693 2.00000 56 -11.9543 2.00000 57 -11.6422 2.00000 58 -11.5498 2.00000 59 -11.5342 2.00000 60 -11.3264 2.00000 61 -11.1734 2.00000 62 -11.1372 2.00000 63 -11.1355 2.00000 64 -11.0666 2.00000 65 -10.9370 2.00000 66 -10.9318 2.00000 67 -10.8010 2.00000 68 -10.6715 2.00000 69 -10.4847 2.00000 70 -10.4748 2.00000 71 -10.3172 2.00000 72 -10.2962 2.00000 73 -10.2284 2.00000 74 -10.1998 2.00000 75 -10.1823 2.00000 76 -10.1224 2.00000 77 -10.0731 2.00000 78 -9.9985 2.00000 79 -9.8217 2.00000 80 -9.7852 2.00000 81 -9.7452 2.00000 82 -9.6700 2.00000 83 -9.4673 2.00000 84 -9.4202 2.00000 85 -9.0885 2.00000 86 -9.0032 2.00000 87 -8.8348 2.00000 88 -8.7134 2.00000 89 -8.6219 2.00000 90 -8.5596 2.00000 91 -8.4513 2.00000 92 -8.3881 2.00000 93 -8.3818 2.00000 94 -8.3448 2.00000 95 -8.2785 2.00000 96 -8.2530 2.00000 97 -8.1868 2.00000 98 -8.1383 2.00000 99 -8.1271 2.00000 100 -8.0760 2.00000 101 -8.0650 2.00000 102 -8.0208 2.00000 103 -8.0086 2.00000 104 -7.9793 2.00000 105 -7.9041 2.00000 106 -7.8268 2.00000 107 -7.8050 2.00000 108 -7.7292 2.00000 109 -7.7061 2.00000 110 -7.6758 2.00000 111 -7.6391 2.00000 112 -7.6188 2.00000 113 -7.5531 2.00000 114 -7.5488 2.00000 115 -7.4749 2.00000 116 -7.4491 2.00000 117 -7.0324 2.00000 118 -7.0004 2.00000 119 -6.8777 2.00000 120 -6.8143 2.00000 121 -6.7979 2.00000 122 -6.7652 2.00000 123 -6.6374 2.00000 124 -6.5942 2.00000 125 -6.4569 2.00000 126 -6.4463 2.00000 127 -6.3810 2.00000 128 -6.3185 2.00000 129 -6.2540 2.00000 130 -6.2324 2.00000 131 -6.1414 2.00000 132 -6.1208 2.00000 133 -5.5282 2.00000 134 -5.4821 2.00000 135 -5.3180 2.00000 136 -5.2515 2.00000 137 -5.1605 2.00000 138 -5.1154 2.00000 139 -4.9696 2.00000 140 -4.8601 2.00000 141 -4.7174 2.00000 142 -4.7117 2.00000 143 -4.5662 2.00000 144 -4.5626 2.00000 145 -4.4312 2.00000 146 -4.4296 2.00000 147 -4.2672 2.00000 148 -4.2574 2.00000 149 -4.1696 2.00000 150 -4.1085 2.00000 151 -4.0626 2.00000 152 -4.0424 2.00000 153 -3.7076 2.00000 154 -3.6642 2.00000 155 -2.7578 2.00000 156 -2.7422 2.00000 157 -2.6396 2.00000 158 -2.5842 2.00000 159 -2.4236 2.00000 160 -2.4138 2.00000 161 -0.9217 0.00000 162 -0.0895 0.00000 163 0.5584 0.00000 164 0.6502 0.00000 165 0.9599 0.00000 166 1.4098 0.00000 167 1.6528 0.00000 168 1.7435 0.00000 169 1.9249 0.00000 170 2.1743 0.00000 171 2.2339 0.00000 172 2.4082 0.00000 173 2.5437 0.00000 174 2.6097 0.00000 175 2.6330 0.00000 176 2.7188 0.00000 177 2.8616 0.00000 178 2.9851 0.00000 179 3.0793 0.00000 180 3.1217 0.00000 181 3.1552 0.00000 182 3.1924 0.00000 183 3.3558 0.00000 184 3.4201 0.00000 185 3.4436 0.00000 186 3.5756 0.00000 187 3.6069 0.00000 188 3.6541 0.00000 189 3.7744 0.00000 190 3.9120 0.00000 191 4.0927 0.00000 192 4.1665 0.00000 193 4.2409 0.00000 194 4.3131 0.00000 195 4.3370 0.00000 196 4.4489 0.00000 197 4.4934 0.00000 198 4.5121 0.00000 199 4.6089 0.00000 200 4.6800 0.00000 201 4.7117 0.00000 202 4.8658 0.00000 203 4.9124 0.00000 204 4.9972 0.00000 205 4.9976 0.00000 206 5.1755 0.00000 207 5.1890 0.00000 208 5.2450 0.00000 209 5.2633 0.00000 210 5.3280 0.00000 211 5.3443 0.00000 212 5.4100 0.00000 213 5.4956 0.00000 214 5.5880 0.00000 215 5.6478 0.00000 216 5.6636 0.00000 217 5.7518 0.00000 218 5.7967 0.00000 219 5.8153 0.00000 220 5.8775 0.00000 221 5.9271 0.00000 222 5.9385 0.00000 223 5.9879 0.00000 224 6.0421 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5825 2.00000 2 -28.5825 2.00000 3 -26.1143 2.00000 4 -26.1143 2.00000 5 -25.6986 2.00000 6 -25.6986 2.00000 7 -25.5901 2.00000 8 -25.5901 2.00000 9 -25.2983 2.00000 10 -25.2983 2.00000 11 -25.1695 2.00000 12 -25.1695 2.00000 13 -24.9562 2.00000 14 -24.9562 2.00000 15 -24.6908 2.00000 16 -24.6908 2.00000 17 -24.4352 2.00000 18 -24.4352 2.00000 19 -24.4026 2.00000 20 -24.4026 2.00000 21 -24.1350 2.00000 22 -24.1350 2.00000 23 -23.3013 2.00000 24 -23.3013 2.00000 25 -23.2042 2.00000 26 -23.2042 2.00000 27 -22.2558 2.00000 28 -22.2558 2.00000 29 -21.9379 2.00000 30 -21.9379 2.00000 31 -21.5926 2.00000 32 -21.5926 2.00000 33 -21.5012 2.00000 34 -21.5012 2.00000 35 -20.8042 2.00000 36 -20.8042 2.00000 37 -20.6574 2.00000 38 -20.6574 2.00000 39 -20.4996 2.00000 40 -20.4996 2.00000 41 -14.7524 2.00000 42 -14.7524 2.00000 43 -13.9167 2.00000 44 -13.9167 2.00000 45 -13.6996 2.00000 46 -13.6996 2.00000 47 -13.5349 2.00000 48 -13.5349 2.00000 49 -12.9522 2.00000 50 -12.9522 2.00000 51 -12.8358 2.00000 52 -12.8358 2.00000 53 -12.7175 2.00000 54 -12.7175 2.00000 55 -11.9200 2.00000 56 -11.9200 2.00000 57 -11.7201 2.00000 58 -11.7201 2.00000 59 -11.5056 2.00000 60 -11.5056 2.00000 61 -11.1573 2.00000 62 -11.1573 2.00000 63 -11.0954 2.00000 64 -11.0954 2.00000 65 -10.9209 2.00000 66 -10.9209 2.00000 67 -10.7854 2.00000 68 -10.7854 2.00000 69 -10.5037 2.00000 70 -10.5037 2.00000 71 -10.3712 2.00000 72 -10.3712 2.00000 73 -10.2419 2.00000 74 -10.2419 2.00000 75 -10.1517 2.00000 76 -10.1517 2.00000 77 -9.8526 2.00000 78 -9.8526 2.00000 79 -9.8413 2.00000 80 -9.8413 2.00000 81 -9.8162 2.00000 82 -9.8162 2.00000 83 -9.3808 2.00000 84 -9.3808 2.00000 85 -9.1045 2.00000 86 -9.1045 2.00000 87 -8.7138 2.00000 88 -8.7138 2.00000 89 -8.5574 2.00000 90 -8.5574 2.00000 91 -8.4537 2.00000 92 -8.4537 2.00000 93 -8.3566 2.00000 94 -8.3566 2.00000 95 -8.2852 2.00000 96 -8.2852 2.00000 97 -8.1553 2.00000 98 -8.1553 2.00000 99 -8.0371 2.00000 100 -8.0371 2.00000 101 -8.0264 2.00000 102 -8.0264 2.00000 103 -7.9182 2.00000 104 -7.9182 2.00000 105 -7.8737 2.00000 106 -7.8737 2.00000 107 -7.7998 2.00000 108 -7.7998 2.00000 109 -7.7478 2.00000 110 -7.7478 2.00000 111 -7.6036 2.00000 112 -7.6036 2.00000 113 -7.5418 2.00000 114 -7.5418 2.00000 115 -7.4248 2.00000 116 -7.4248 2.00000 117 -7.0617 2.00000 118 -7.0617 2.00000 119 -6.8931 2.00000 120 -6.8931 2.00000 121 -6.7779 2.00000 122 -6.7779 2.00000 123 -6.5919 2.00000 124 -6.5919 2.00000 125 -6.4139 2.00000 126 -6.4139 2.00000 127 -6.3215 2.00000 128 -6.3215 2.00000 129 -6.2558 2.00000 130 -6.2558 2.00000 131 -6.0658 2.00000 132 -6.0658 2.00000 133 -5.4634 2.00000 134 -5.4634 2.00000 135 -5.2892 2.00000 136 -5.2892 2.00000 137 -5.1778 2.00000 138 -5.1778 2.00000 139 -4.9228 2.00000 140 -4.9228 2.00000 141 -4.6668 2.00000 142 -4.6668 2.00000 143 -4.5656 2.00000 144 -4.5656 2.00000 145 -4.4010 2.00000 146 -4.4010 2.00000 147 -4.2625 2.00000 148 -4.2625 2.00000 149 -4.1400 2.00000 150 -4.1400 2.00000 151 -4.0878 2.00000 152 -4.0878 2.00000 153 -3.6937 2.00000 154 -3.6937 2.00000 155 -2.7501 2.00000 156 -2.7501 2.00000 157 -2.6132 2.00000 158 -2.6132 2.00000 159 -2.4206 2.00000 160 -2.4206 2.00000 161 -0.8452 0.00000 162 -0.8452 0.00000 163 0.6226 0.00000 164 0.6226 0.00000 165 1.4930 0.00000 166 1.4930 0.00000 167 1.6915 0.00000 168 1.6915 0.00000 169 2.0435 0.00000 170 2.0435 0.00000 171 2.3157 0.00000 172 2.3157 0.00000 173 2.6333 0.00000 174 2.6333 0.00000 175 2.6899 0.00000 176 2.6899 0.00000 177 2.8928 0.00000 178 2.8928 0.00000 179 3.0340 0.00000 180 3.0340 0.00000 181 3.1327 0.00000 182 3.1327 0.00000 183 3.3491 0.00000 184 3.3491 0.00000 185 3.4767 0.00000 186 3.4767 0.00000 187 3.6253 0.00000 188 3.6253 0.00000 189 3.8470 0.00000 190 3.8470 0.00000 191 4.0145 0.00000 192 4.0145 0.00000 193 4.3468 0.00000 194 4.3468 0.00000 195 4.3980 0.00000 196 4.3980 0.00000 197 4.4832 0.00000 198 4.4832 0.00000 199 4.6226 0.00000 200 4.6226 0.00000 201 4.8146 0.00000 202 4.8146 0.00000 203 4.9209 0.00000 204 4.9209 0.00000 205 4.9893 0.00000 206 4.9893 0.00000 207 5.2145 0.00000 208 5.2145 0.00000 209 5.3701 0.00000 210 5.3701 0.00000 211 5.4479 0.00000 212 5.4479 0.00000 213 5.4843 0.00000 214 5.4843 0.00000 215 5.6523 0.00000 216 5.6523 0.00000 217 5.7668 0.00000 218 5.7668 0.00000 219 5.9282 0.00000 220 5.9282 0.00000 221 6.0056 0.00000 222 6.0056 0.00000 223 6.0676 0.00000 224 6.0676 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5811 2.00000 2 -28.5798 2.00000 3 -26.1134 2.00000 4 -26.1114 2.00000 5 -25.6985 2.00000 6 -25.6866 2.00000 7 -25.6136 2.00000 8 -25.5969 2.00000 9 -25.2919 2.00000 10 -25.2759 2.00000 11 -25.2121 2.00000 12 -25.1650 2.00000 13 -24.9587 2.00000 14 -24.9522 2.00000 15 -24.7588 2.00000 16 -24.7378 2.00000 17 -24.4965 2.00000 18 -24.4725 2.00000 19 -24.2856 2.00000 20 -24.2796 2.00000 21 -24.1298 2.00000 22 -24.1281 2.00000 23 -23.3059 2.00000 24 -23.2969 2.00000 25 -23.2069 2.00000 26 -23.2026 2.00000 27 -22.2574 2.00000 28 -22.2494 2.00000 29 -21.9790 2.00000 30 -21.9559 2.00000 31 -21.6491 2.00000 32 -21.5285 2.00000 33 -21.4648 2.00000 34 -21.4537 2.00000 35 -20.8811 2.00000 36 -20.7670 2.00000 37 -20.6732 2.00000 38 -20.6312 2.00000 39 -20.5234 2.00000 40 -20.4847 2.00000 41 -14.7946 2.00000 42 -14.7835 2.00000 43 -13.9368 2.00000 44 -13.9215 2.00000 45 -13.7820 2.00000 46 -13.7814 2.00000 47 -13.4874 2.00000 48 -13.4360 2.00000 49 -13.1549 2.00000 50 -13.1172 2.00000 51 -12.8831 2.00000 52 -12.8554 2.00000 53 -12.6021 2.00000 54 -12.5470 2.00000 55 -11.8888 2.00000 56 -11.7955 2.00000 57 -11.7269 2.00000 58 -11.6874 2.00000 59 -11.4903 2.00000 60 -11.3225 2.00000 61 -11.1924 2.00000 62 -11.1306 2.00000 63 -11.1214 2.00000 64 -11.0825 2.00000 65 -10.9320 2.00000 66 -10.9142 2.00000 67 -10.8204 2.00000 68 -10.7021 2.00000 69 -10.5331 2.00000 70 -10.3653 2.00000 71 -10.3495 2.00000 72 -10.2288 2.00000 73 -10.2066 2.00000 74 -10.2020 2.00000 75 -10.1819 2.00000 76 -10.1707 2.00000 77 -10.0230 2.00000 78 -9.9988 2.00000 79 -9.8219 2.00000 80 -9.7847 2.00000 81 -9.7602 2.00000 82 -9.7473 2.00000 83 -9.4507 2.00000 84 -9.3416 2.00000 85 -9.1772 2.00000 86 -9.0495 2.00000 87 -8.7615 2.00000 88 -8.7559 2.00000 89 -8.6552 2.00000 90 -8.5908 2.00000 91 -8.4189 2.00000 92 -8.4137 2.00000 93 -8.3553 2.00000 94 -8.3510 2.00000 95 -8.2725 2.00000 96 -8.2644 2.00000 97 -8.1778 2.00000 98 -8.1632 2.00000 99 -8.1235 2.00000 100 -8.1101 2.00000 101 -8.0874 2.00000 102 -8.0025 2.00000 103 -7.9922 2.00000 104 -7.8829 2.00000 105 -7.8761 2.00000 106 -7.8257 2.00000 107 -7.8070 2.00000 108 -7.7387 2.00000 109 -7.7022 2.00000 110 -7.6724 2.00000 111 -7.6427 2.00000 112 -7.6415 2.00000 113 -7.5648 2.00000 114 -7.5268 2.00000 115 -7.4545 2.00000 116 -7.3130 2.00000 117 -7.0984 2.00000 118 -7.0006 2.00000 119 -6.9948 2.00000 120 -6.8256 2.00000 121 -6.8046 2.00000 122 -6.7647 2.00000 123 -6.6390 2.00000 124 -6.5130 2.00000 125 -6.4683 2.00000 126 -6.4265 2.00000 127 -6.4075 2.00000 128 -6.3592 2.00000 129 -6.2487 2.00000 130 -6.2346 2.00000 131 -6.1316 2.00000 132 -6.1190 2.00000 133 -5.5562 2.00000 134 -5.4614 2.00000 135 -5.3221 2.00000 136 -5.2299 2.00000 137 -5.1452 2.00000 138 -5.1385 2.00000 139 -4.9790 2.00000 140 -4.8666 2.00000 141 -4.7032 2.00000 142 -4.6928 2.00000 143 -4.5995 2.00000 144 -4.5776 2.00000 145 -4.4929 2.00000 146 -4.3678 2.00000 147 -4.2258 2.00000 148 -4.2231 2.00000 149 -4.1547 2.00000 150 -4.1545 2.00000 151 -4.1259 2.00000 152 -4.0061 2.00000 153 -3.7086 2.00000 154 -3.6600 2.00000 155 -2.7522 2.00000 156 -2.7477 2.00000 157 -2.6590 2.00000 158 -2.5615 2.00000 159 -2.4336 2.00000 160 -2.4000 2.00000 161 -0.5526 0.00000 162 -0.5074 0.00000 163 0.4200 0.00000 164 0.5651 0.00000 165 1.1283 0.00000 166 1.1814 0.00000 167 1.7806 0.00000 168 1.9407 0.00000 169 2.0702 0.00000 170 2.1364 0.00000 171 2.2436 0.00000 172 2.3945 0.00000 173 2.5397 0.00000 174 2.5769 0.00000 175 2.7688 0.00000 176 2.8039 0.00000 177 2.9199 0.00000 178 2.9682 0.00000 179 3.0945 0.00000 180 3.1449 0.00000 181 3.2056 0.00000 182 3.2241 0.00000 183 3.3809 0.00000 184 3.3973 0.00000 185 3.4751 0.00000 186 3.6000 0.00000 187 3.6052 0.00000 188 3.6887 0.00000 189 3.7379 0.00000 190 3.7879 0.00000 191 3.9736 0.00000 192 4.0323 0.00000 193 4.1748 0.00000 194 4.2118 0.00000 195 4.3161 0.00000 196 4.4104 0.00000 197 4.5443 0.00000 198 4.5672 0.00000 199 4.7025 0.00000 200 4.7092 0.00000 201 4.8197 0.00000 202 4.8362 0.00000 203 4.8658 0.00000 204 4.8897 0.00000 205 4.9797 0.00000 206 5.0862 0.00000 207 5.1011 0.00000 208 5.1673 0.00000 209 5.2602 0.00000 210 5.3679 0.00000 211 5.4186 0.00000 212 5.4562 0.00000 213 5.5244 0.00000 214 5.5479 0.00000 215 5.5979 0.00000 216 5.6049 0.00000 217 5.6711 0.00000 218 5.7339 0.00000 219 5.7687 0.00000 220 5.8073 0.00000 221 5.8127 0.00000 222 5.9053 0.00000 223 5.9307 0.00000 224 5.9968 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.001 0.005 -0.005 9.686 30.975 -0.001 0.009 -0.009 -0.002 0.019 -0.018 -0.000 -0.001 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.009 -0.000 6.909 0.001 -0.001 10.346 0.002 -0.002 -0.009 -0.001 0.001 6.909 -0.001 0.002 10.345 -0.001 -0.002 10.345 -0.001 -0.001 14.567 -0.001 -0.002 0.005 0.019 -0.001 10.346 0.002 -0.001 14.568 0.003 -0.005 -0.018 -0.001 0.002 10.345 -0.002 0.003 14.567 -0.001 -0.001 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.001 0.006 -0.000 0.001 0.007 -0.000 0.001 0.000 0.001 0.001 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 0.001 -0.033 0.026 -0.001 0.004 -0.004 0.002 0.013 -0.010 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.001 -0.000 0.097 0.006 0.001 -0.010 -0.001 -0.000 0.002 -0.001 -0.003 -0.005 -0.011 -0.033 0.001 0.006 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.002 0.000 0.013 -0.006 0.026 -0.002 0.001 -0.013 0.113 -0.000 0.002 -0.012 -0.008 -0.004 0.005 -0.014 0.005 -0.001 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.002 -0.006 -0.008 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.006 0.013 -0.001 -0.001 -0.002 -0.004 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.010 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.005 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288148 Edisp (eV): -5.44448 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81819.66526 82330.48836-88910.13637 -367.18642 230.72803 495.48905 Hartree 86560.82450 86949.64616-81050.71474 -235.82956 91.60522 299.90429 E(xc) -1471.42989 -1470.73958 -1473.88615 -0.60054 0.68419 1.45890 Local ************************165597.89435 589.91633 -279.63310 -761.85519 n-local -842.08056 -835.09986 -859.69314 -1.93823 -2.72403 1.25700 augment 207.58277 208.34589 219.88747 0.78736 -2.89660 -1.94138 Kinetic 6078.41051 6077.55823 6268.41284 13.30877 -38.10717 -33.41461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82410 -6.82705 -5.92652 0.14681 -0.13752 0.04738 ------------------------------------------------------------------------------------- Total 5.22006 3.13979 -1.42361 -1.39547 -0.48097 0.94544 in kB 4.50596 2.71027 -1.22886 -1.20458 -0.41518 0.81611 external pressure = 2.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.520E+01 -.156E+01 0.151E+03 -.424E+01 0.163E+01 -.152E+03 -.933E+00 -.585E-01 0.112E+01 -.123E-03 -.444E-05 -.270E-02 0.520E+01 -.156E+01 0.151E+03 -.424E+01 0.163E+01 -.152E+03 -.933E+00 -.585E-01 0.112E+01 -.123E-03 -.444E-05 -.270E-02 -.596E+01 0.165E+01 -.290E+03 0.577E+01 -.216E+01 0.289E+03 0.215E+00 0.506E+00 0.114E+01 -.142E-03 -.566E-04 -.419E-03 -.596E+01 0.165E+01 -.290E+03 0.577E+01 -.216E+01 0.289E+03 0.215E+00 0.506E+00 0.114E+01 -.142E-03 -.566E-04 -.419E-03 -.336E+01 -.189E+01 -.298E+03 0.287E+01 0.367E+01 0.292E+03 0.491E+00 -.173E+01 0.595E+01 0.450E-03 0.444E-03 -.540E-02 -.321E+01 0.564E+01 0.995E+03 0.161E+01 -.664E+01 -.999E+03 0.152E+01 0.103E+01 0.421E+01 0.801E-03 -.479E-03 -.439E-02 -.336E+01 -.189E+01 -.298E+03 0.287E+01 0.367E+01 0.292E+03 0.491E+00 -.173E+01 0.595E+01 0.450E-03 0.444E-03 -.540E-02 -.321E+01 0.564E+01 0.995E+03 0.161E+01 -.664E+01 -.999E+03 0.152E+01 0.103E+01 0.421E+01 0.801E-03 -.479E-03 -.439E-02 -.190E+03 0.121E+03 -.225E+03 0.226E+03 -.144E+03 0.217E+03 -.361E+02 0.226E+02 0.748E+01 0.705E-03 0.725E-03 -.777E-03 0.206E+03 -.116E+03 0.123E+04 -.241E+03 0.138E+03 -.126E+04 0.348E+02 -.225E+02 0.273E+02 -.460E-02 -.140E-01 -.117E-01 -.190E+03 0.121E+03 -.225E+03 0.226E+03 -.144E+03 0.217E+03 -.361E+02 0.226E+02 0.748E+01 0.705E-03 0.725E-03 -.777E-03 0.206E+03 -.116E+03 0.123E+04 -.241E+03 0.138E+03 -.126E+04 0.348E+02 -.225E+02 0.273E+02 -.460E-02 -.140E-01 -.117E-01 0.881E+01 -.827E+02 -.881E+03 -.954E+01 0.927E+02 0.911E+03 0.739E+00 -.998E+01 -.303E+02 -.969E-03 0.320E-02 -.106E-02 -.263E+02 0.237E+03 0.122E+04 0.316E+02 -.279E+03 -.125E+04 -.527E+01 0.420E+02 0.266E+02 0.156E-01 -.223E-01 0.860E-06 0.881E+01 -.827E+02 -.881E+03 -.954E+01 0.927E+02 0.911E+03 0.739E+00 -.998E+01 -.303E+02 -.969E-03 0.320E-02 -.106E-02 -.263E+02 0.237E+03 0.122E+04 0.316E+02 -.279E+03 -.125E+04 -.527E+01 0.420E+02 0.266E+02 0.156E-01 -.223E-01 0.859E-06 -.199E+02 -.212E+03 0.784E+01 0.239E+02 0.254E+03 -.370E+02 -.399E+01 -.420E+02 0.292E+02 0.201E-02 0.538E-03 -.196E-03 0.828E+02 0.765E+02 0.446E+03 -.923E+02 -.872E+02 -.415E+03 0.953E+01 0.107E+02 -.318E+02 0.280E-02 -.838E-02 0.398E-02 -.199E+02 -.212E+03 0.784E+01 0.239E+02 0.254E+03 -.370E+02 -.399E+01 -.420E+02 0.292E+02 0.201E-02 0.538E-03 -.196E-03 0.828E+02 0.765E+02 0.446E+03 -.923E+02 -.872E+02 -.415E+03 0.953E+01 0.107E+02 -.318E+02 0.280E-02 -.838E-02 0.398E-02 0.173E+03 0.135E+03 -.188E+03 -.207E+03 -.160E+03 0.175E+03 0.348E+02 0.251E+02 0.129E+02 0.264E-03 0.235E-02 -.595E-02 -.228E+03 -.119E+03 0.104E+04 0.261E+03 0.141E+03 -.105E+04 -.335E+02 -.223E+02 0.785E+01 0.129E-01 -.200E-02 -.590E-03 0.173E+03 0.135E+03 -.188E+03 -.207E+03 -.160E+03 0.175E+03 0.348E+02 0.251E+02 0.129E+02 0.264E-03 0.235E-02 -.595E-02 -.228E+03 -.119E+03 0.104E+04 0.261E+03 0.141E+03 -.105E+04 -.335E+02 -.223E+02 0.785E+01 0.129E-01 -.200E-02 -.590E-03 -.249E+01 -.181E+02 0.185E+03 -.133E+02 0.834E+01 -.219E+03 0.158E+02 0.981E+01 0.338E+02 -.622E-02 -.129E-02 -.748E-02 0.211E+02 0.154E+02 0.646E+03 -.210E+02 -.158E+02 -.615E+03 -.822E-01 0.363E+00 -.311E+02 0.234E-02 0.119E-01 -.103E-01 -.249E+01 -.181E+02 0.185E+03 -.133E+02 0.834E+01 -.219E+03 0.158E+02 0.981E+01 0.338E+02 -.622E-02 -.129E-02 -.748E-02 0.211E+02 0.154E+02 0.646E+03 -.210E+02 -.158E+02 -.615E+03 -.822E-01 0.363E+00 -.311E+02 0.234E-02 0.119E-01 -.103E-01 -.275E+02 0.591E+02 0.119E+03 0.560E+02 -.828E+02 -.995E+02 -.285E+02 0.236E+02 -.196E+02 -.169E-02 -.271E-04 -.144E-01 0.514E+02 -.487E+02 0.787E+03 -.782E+02 0.589E+02 -.781E+03 0.269E+02 -.102E+02 -.621E+01 0.183E-02 -.119E-02 -.894E-02 -.275E+02 0.591E+02 0.119E+03 0.560E+02 -.828E+02 -.995E+02 -.285E+02 0.236E+02 -.196E+02 -.169E-02 -.271E-04 -.144E-01 0.514E+02 -.487E+02 0.787E+03 -.782E+02 0.589E+02 -.781E+03 0.269E+02 -.102E+02 -.621E+01 0.183E-02 -.119E-02 -.894E-02 0.528E+02 -.289E+02 0.177E+03 -.753E+02 0.409E+02 -.149E+03 0.225E+02 -.120E+02 -.281E+02 -.232E-02 0.561E-02 -.702E-02 -.483E+02 -.186E+02 0.496E+03 0.347E+02 0.663E+01 -.468E+03 0.136E+02 0.120E+02 -.280E+02 0.668E-02 0.645E-02 -.605E-02 0.528E+02 -.289E+02 0.177E+03 -.753E+02 0.409E+02 -.149E+03 0.225E+02 -.120E+02 -.281E+02 -.232E-02 0.561E-02 -.702E-02 -.483E+02 -.186E+02 0.496E+03 0.347E+02 0.663E+01 -.468E+03 0.136E+02 0.120E+02 -.280E+02 0.668E-02 0.645E-02 -.605E-02 -.624E+01 0.121E+01 -.814E+03 -.108E+02 0.184E+01 0.842E+03 0.170E+02 -.308E+01 -.283E+02 0.467E-03 0.115E-03 0.360E-02 0.495E+02 -.111E+02 -.110E+04 -.679E+02 0.263E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.537E-02 -.536E-03 0.132E-02 -.624E+01 0.121E+01 -.814E+03 -.108E+02 0.184E+01 0.842E+03 0.170E+02 -.308E+01 -.283E+02 0.467E-03 0.115E-03 0.360E-02 0.495E+02 -.111E+02 -.110E+04 -.679E+02 0.263E+02 0.113E+04 0.183E+02 -.152E+02 -.312E+02 -.537E-02 -.536E-03 0.132E-02 -.134E+01 -.253E+01 -.739E+03 0.184E+02 0.607E+01 0.766E+03 -.171E+02 -.357E+01 -.269E+02 -.532E-02 0.291E-02 -.451E-02 -.362E+02 0.120E+02 -.110E+04 0.563E+02 0.828E+01 0.113E+04 -.201E+02 -.202E+02 -.255E+02 -.285E-02 0.412E-03 -.473E-02 -.134E+01 -.253E+01 -.739E+03 0.184E+02 0.607E+01 0.766E+03 -.171E+02 -.357E+01 -.269E+02 -.532E-02 0.291E-02 -.451E-02 -.362E+02 0.120E+02 -.110E+04 0.563E+02 0.828E+01 0.113E+04 -.201E+02 -.202E+02 -.255E+02 -.285E-02 0.412E-03 -.473E-02 -.575E+02 0.726E-01 -.114E+04 0.965E+02 -.137E+02 0.113E+04 -.387E+02 0.135E+02 0.980E+01 0.147E-02 0.258E-02 -.366E-02 0.738E+01 -.782E+01 -.415E+03 -.615E+01 0.206E+02 0.442E+03 -.123E+01 -.127E+02 -.268E+02 -.181E-02 -.114E-02 -.446E-02 -.575E+02 0.726E-01 -.114E+04 0.965E+02 -.137E+02 0.113E+04 -.387E+02 0.135E+02 0.980E+01 0.147E-02 0.258E-02 -.366E-02 0.738E+01 -.782E+01 -.415E+03 -.615E+01 0.206E+02 0.442E+03 -.123E+01 -.127E+02 -.268E+02 -.181E-02 -.114E-02 -.446E-02 0.680E+01 -.599E+02 -.206E+02 -.846E+01 0.669E+02 0.251E+02 0.162E+01 -.692E+01 -.449E+01 -.219E-03 -.718E-04 -.141E-02 -.504E+01 0.235E+02 0.173E+03 0.748E+01 -.277E+02 -.177E+03 -.247E+01 0.421E+01 0.422E+01 -.341E-03 0.771E-03 -.939E-03 0.680E+01 -.599E+02 -.206E+02 -.846E+01 0.669E+02 0.251E+02 0.162E+01 -.692E+01 -.449E+01 -.219E-03 -.718E-04 -.141E-02 -.504E+01 0.235E+02 0.173E+03 0.748E+01 -.277E+02 -.177E+03 -.247E+01 0.421E+01 0.422E+01 -.341E-03 0.771E-03 -.939E-03 -.479E+02 0.248E+02 -.905E+01 0.540E+02 -.290E+02 0.127E+02 -.609E+01 0.417E+01 -.358E+01 -.174E-03 -.140E-03 -.133E-02 0.238E+02 -.112E+02 0.173E+03 -.275E+02 0.146E+02 -.178E+03 0.367E+01 -.341E+01 0.428E+01 0.213E-03 0.309E-03 -.115E-02 -.479E+02 0.248E+02 -.905E+01 0.540E+02 -.290E+02 0.127E+02 -.609E+01 0.417E+01 -.358E+01 -.174E-03 -.140E-03 -.133E-02 0.238E+02 -.112E+02 0.173E+03 -.275E+02 0.146E+02 -.178E+03 0.367E+01 -.341E+01 0.428E+01 0.213E-03 0.309E-03 -.115E-02 0.556E+02 0.319E+02 0.876E+02 -.612E+02 -.345E+02 -.929E+02 0.566E+01 0.258E+01 0.533E+01 0.157E-03 0.144E-03 -.165E-02 -.358E+02 -.230E+02 0.110E+03 0.421E+02 0.269E+02 -.109E+03 -.627E+01 -.390E+01 -.109E+01 -.133E-03 -.263E-03 -.107E-02 0.556E+02 0.319E+02 0.876E+02 -.612E+02 -.345E+02 -.929E+02 0.566E+01 0.258E+01 0.533E+01 0.157E-03 0.144E-03 -.165E-02 -.358E+02 -.230E+02 0.110E+03 0.421E+02 0.269E+02 -.109E+03 -.627E+01 -.390E+01 -.109E+01 -.133E-03 -.263E-03 -.107E-02 0.173E+02 -.621E+02 0.241E+01 -.192E+02 0.699E+02 -.813E+00 0.192E+01 -.784E+01 -.159E+01 -.104E-03 -.108E-03 -.168E-02 -.137E+02 0.299E+02 0.193E+03 0.149E+02 -.359E+02 -.197E+03 -.118E+01 0.606E+01 0.436E+01 0.192E-03 0.316E-03 -.896E-03 0.173E+02 -.621E+02 0.241E+01 -.192E+02 0.699E+02 -.813E+00 0.192E+01 -.784E+01 -.159E+01 -.104E-03 -.108E-03 -.168E-02 -.137E+02 0.299E+02 0.193E+03 0.149E+02 -.359E+02 -.197E+03 -.118E+01 0.606E+01 0.436E+01 0.192E-03 0.316E-03 -.896E-03 -.725E+02 -.106E+02 0.649E+02 0.802E+02 0.111E+02 -.671E+02 -.771E+01 -.414E+00 0.219E+01 0.190E-04 0.286E-03 -.135E-02 0.160E+01 -.555E+01 0.157E+03 -.486E+01 0.613E+01 -.161E+03 0.333E+01 -.542E+00 0.458E+01 -.176E-04 0.178E-03 -.151E-02 -.725E+02 -.106E+02 0.649E+02 0.802E+02 0.111E+02 -.671E+02 -.771E+01 -.414E+00 0.219E+01 0.190E-04 0.286E-03 -.135E-02 0.160E+01 -.555E+01 0.157E+03 -.486E+01 0.613E+01 -.161E+03 0.333E+01 -.542E+00 0.458E+01 -.176E-04 0.178E-03 -.151E-02 0.265E+02 0.243E+02 0.775E+02 -.285E+02 -.281E+02 -.810E+02 0.203E+01 0.380E+01 0.353E+01 -.159E-03 -.149E-03 -.115E-02 -.600E+02 -.321E+02 0.114E+03 0.668E+02 0.357E+02 -.116E+03 -.688E+01 -.357E+01 0.187E+01 -.384E-03 -.727E-04 -.976E-03 0.265E+02 0.243E+02 0.775E+02 -.285E+02 -.281E+02 -.810E+02 0.203E+01 0.380E+01 0.353E+01 -.159E-03 -.149E-03 -.115E-02 -.600E+02 -.321E+02 0.114E+03 0.668E+02 0.357E+02 -.116E+03 -.688E+01 -.357E+01 0.187E+01 -.384E-03 -.727E-04 -.976E-03 0.545E+00 -.183E+02 -.526E+02 -.154E+01 0.224E+02 0.472E+02 0.102E+01 -.413E+01 0.535E+01 -.128E-03 0.537E-03 -.963E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.657E+02 0.133E+03 0.803E+00 0.688E+01 0.329E+01 -.179E-03 -.269E-03 -.202E-03 0.545E+00 -.183E+02 -.526E+02 -.154E+01 0.224E+02 0.472E+02 0.102E+01 -.413E+01 0.535E+01 -.128E-03 0.537E-03 -.963E-03 0.234E+02 0.588E+02 -.136E+03 -.242E+02 -.657E+02 0.133E+03 0.803E+00 0.688E+01 0.329E+01 -.179E-03 -.269E-03 -.202E-03 -.489E+02 0.172E+02 -.109E+03 0.550E+02 -.214E+02 0.108E+03 -.608E+01 0.422E+01 0.164E+01 0.342E-03 -.189E-03 -.329E-03 -.446E+02 -.206E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.316E+01 0.233E-03 0.125E-03 -.285E-03 -.489E+02 0.172E+02 -.109E+03 0.550E+02 -.214E+02 0.108E+03 -.608E+01 0.422E+01 0.164E+01 0.342E-03 -.189E-03 -.329E-03 -.446E+02 -.206E+02 -.148E+03 0.506E+02 0.230E+02 0.145E+03 -.604E+01 -.239E+01 0.316E+01 0.233E-03 0.125E-03 -.285E-03 0.480E+02 0.156E+02 -.103E+03 -.542E+02 -.198E+02 0.102E+03 0.617E+01 0.421E+01 0.128E+01 0.430E-04 0.218E-03 -.591E-03 0.496E+02 -.153E+02 -.147E+03 -.559E+02 0.172E+02 0.144E+03 0.631E+01 -.199E+01 0.347E+01 0.301E-03 -.148E-03 -.106E-03 0.480E+02 0.156E+02 -.103E+03 -.542E+02 -.198E+02 0.102E+03 0.617E+01 0.421E+01 0.128E+01 0.430E-04 0.218E-03 -.591E-03 0.496E+02 -.153E+02 -.147E+03 -.559E+02 0.172E+02 0.144E+03 0.631E+01 -.199E+01 0.347E+01 0.301E-03 -.148E-03 -.106E-03 -.393E+01 -.144E+02 -.365E+02 0.518E+01 0.183E+02 0.309E+02 -.129E+01 -.384E+01 0.561E+01 -.229E-03 -.750E-04 -.598E-03 -.154E+02 0.699E+02 -.166E+03 0.158E+02 -.776E+02 0.164E+03 -.402E+00 0.773E+01 0.151E+01 -.155E-03 0.248E-03 -.110E-03 -.393E+01 -.144E+02 -.365E+02 0.518E+01 0.183E+02 0.309E+02 -.129E+01 -.384E+01 0.561E+01 -.229E-03 -.750E-04 -.598E-03 -.154E+02 0.699E+02 -.166E+03 0.158E+02 -.776E+02 0.164E+03 -.402E+00 0.773E+01 0.151E+01 -.155E-03 0.248E-03 -.110E-03 0.229E+02 -.736E+02 -.183E+03 -.257E+02 0.814E+02 0.182E+03 0.275E+01 -.776E+01 0.123E+01 0.736E-04 0.139E-03 0.109E-03 0.403E+02 0.940E+01 -.694E+00 -.469E+02 -.108E+02 -.377E+01 0.663E+01 0.138E+01 0.443E+01 -.119E-03 -.268E-04 -.956E-03 0.229E+02 -.736E+02 -.183E+03 -.257E+02 0.814E+02 0.182E+03 0.275E+01 -.776E+01 0.123E+01 0.736E-04 0.139E-03 0.109E-03 0.403E+02 0.940E+01 -.694E+00 -.469E+02 -.108E+02 -.377E+01 0.663E+01 0.138E+01 0.443E+01 -.119E-03 -.268E-04 -.956E-03 0.551E+02 0.365E+02 -.239E+03 -.606E+02 -.407E+02 0.244E+03 0.553E+01 0.417E+01 -.482E+01 -.286E-03 -.602E-04 0.651E-03 -.326E+02 0.177E+02 -.939E+01 0.389E+02 -.201E+02 0.541E+01 -.630E+01 0.240E+01 0.393E+01 0.788E-04 -.714E-04 -.112E-02 0.551E+02 0.365E+02 -.239E+03 -.606E+02 -.407E+02 0.244E+03 0.553E+01 0.417E+01 -.482E+01 -.286E-03 -.602E-04 0.651E-03 -.326E+02 0.177E+02 -.939E+01 0.389E+02 -.201E+02 0.541E+01 -.630E+01 0.240E+01 0.393E+01 0.788E-04 -.714E-04 -.112E-02 ----------------------------------------------------------------------------------------------- -.145E+02 0.184E+02 0.194E+03 0.206E-12 0.384E-12 -.888E-12 0.145E+02 -.184E+02 -.194E+03 0.320E-01 -.251E-01 -.231E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03175 -0.19179 15.17653 0.048610 0.018799 -0.019937 3.57348 4.75851 15.17653 0.048610 0.018799 -0.019937 6.74423 9.18984 21.23028 0.005785 0.000319 0.002856 3.13899 4.23954 21.23028 0.005785 0.000319 0.002856 3.16307 8.16039 18.99401 0.008559 0.049459 -0.001886 4.12657 1.37998 12.85997 -0.069880 0.032220 0.006855 6.76830 3.21010 18.99401 0.008559 0.049459 -0.001886 0.52133 6.33028 12.85997 -0.069880 0.032220 0.006855 0.79342 2.38820 18.87522 0.014241 0.023152 0.017720 6.65595 7.10360 12.23199 -0.005133 -0.041284 0.038648 4.39865 7.33850 18.87522 0.014241 0.023152 0.017720 3.05072 2.15330 12.23199 -0.005133 -0.041284 0.038648 3.11774 8.65647 20.48856 0.005145 0.006204 0.016292 4.36526 0.07274 12.24728 0.019018 -0.056579 -0.047776 6.72298 3.70617 20.48856 0.005145 0.006204 0.016292 0.76002 5.02304 12.24728 0.019018 -0.056579 -0.047776 3.19028 9.35148 18.17632 0.010189 0.005765 0.017165 3.71953 1.09904 14.33580 0.009877 -0.077699 -0.020789 6.79551 4.40119 18.17632 0.010189 0.005765 0.017165 0.11430 6.04933 14.33580 0.009877 -0.077699 -0.020789 1.98018 7.29878 18.77805 -0.030920 -0.007497 -0.003914 5.38424 2.20506 12.90403 0.027693 0.020635 -0.009560 5.58542 2.34849 18.77805 -0.030920 -0.007497 -0.003914 1.77900 7.15535 12.90403 0.027693 0.020635 -0.009560 1.27588 0.62240 16.63175 -0.022923 -0.002022 0.024319 5.72006 8.67931 14.06607 0.052158 -0.053162 -0.038846 4.88112 5.57270 16.63175 -0.022923 -0.002022 0.024319 2.11482 3.72902 14.06607 0.052158 -0.053162 -0.038846 1.90928 4.94024 16.51519 0.002597 -0.004384 -0.007916 5.05582 4.65949 13.86806 0.015198 -0.018545 -0.019665 5.51451 -0.01005 16.51519 0.002597 -0.004384 -0.007916 1.45058 9.60979 13.86806 0.015198 -0.018545 -0.019665 0.72065 7.83347 16.00538 -0.016745 -0.003003 -0.003160 6.95207 1.89229 14.83935 0.011762 0.025552 -0.019039 4.32589 2.88317 16.00538 -0.016745 -0.003003 -0.003160 3.34684 6.84258 14.83935 0.011762 0.025552 -0.019039 1.11819 0.60975 20.76885 -0.010103 -0.041338 0.010003 1.03339 7.81700 21.90999 -0.015603 0.040740 0.026037 4.72342 5.56004 20.76885 -0.010103 -0.041338 0.010003 4.63863 2.86671 21.90999 -0.015603 0.040740 0.026037 1.54973 5.48762 20.55688 0.026643 -0.027389 0.045244 1.62410 3.01571 22.03220 0.025980 0.022916 -0.010872 5.15497 0.53732 20.55688 0.026643 -0.027389 0.045244 5.22934 7.96601 22.03220 0.025980 0.022916 -0.010872 2.85159 5.35634 23.05879 0.162833 -0.066930 -0.065620 3.22197 3.39555 19.40188 -0.002307 0.023927 -0.004368 6.45683 0.40604 23.05879 0.162833 -0.066930 -0.065620 6.82720 8.34585 19.40188 -0.002307 0.023927 -0.004368 1.10326 1.41517 17.16643 -0.054807 0.038540 -0.033618 6.12116 8.01617 13.39811 -0.027779 0.038741 0.013109 4.70849 6.36546 17.16643 -0.054807 0.038540 -0.033618 2.51593 3.06587 13.39811 -0.027779 0.038741 0.013109 1.99915 0.13993 17.07843 -0.001660 -0.038627 0.014954 5.15907 9.21684 13.40515 0.035946 -0.008834 0.023614 5.60438 5.09022 17.07843 -0.001660 -0.038627 0.014954 1.55384 4.26654 13.40515 0.035946 -0.008834 0.023614 1.21935 4.64821 15.87896 -0.026029 0.068015 -0.005412 5.90195 5.16598 14.00574 -0.011132 -0.021970 0.003122 4.82459 9.59851 15.87896 -0.026029 0.068015 -0.005412 2.29672 0.21568 14.00574 -0.011132 -0.021970 0.003122 1.66919 5.87348 16.69182 -0.010173 -0.000516 -0.016490 5.22777 3.85657 13.30462 0.002777 0.041871 0.011750 5.27443 0.92319 16.69182 -0.010173 -0.000516 -0.016490 1.62253 8.80687 13.30462 0.002777 0.041871 0.011750 1.66492 7.88038 15.73267 -0.023326 0.029002 0.003922 6.34423 1.99833 14.00085 0.052993 0.029952 0.037018 5.27015 2.93009 15.73267 -0.023326 0.029002 0.003922 2.73900 6.94863 14.00085 0.052993 0.029952 0.037018 0.37421 7.11938 15.32383 -0.006745 -0.001743 0.003365 0.59059 2.33259 14.59776 -0.085206 0.001161 -0.012536 3.97945 2.16909 15.32383 -0.006745 -0.001743 0.003365 4.19583 7.28289 14.59776 -0.085206 0.001161 -0.012536 0.97347 1.22012 19.97083 0.010881 -0.003965 0.002211 0.93652 6.92983 21.47319 -0.001568 -0.020765 -0.000655 4.57871 6.17042 19.97083 0.010881 -0.003965 0.002211 4.54175 1.97954 21.47319 -0.001568 -0.020765 -0.000655 1.91291 0.05590 20.54155 0.004026 -0.005444 0.015686 1.86901 8.13888 21.45564 -0.020911 -0.010824 0.017441 5.51815 5.00619 20.54155 0.004026 -0.005444 0.015686 5.47424 3.18858 21.45564 -0.020911 -0.010824 0.017441 0.74418 4.93451 20.37648 0.000037 0.039581 -0.018939 0.78436 3.27077 21.55699 -0.005831 -0.032795 -0.039472 4.34941 -0.01579 20.37648 0.000037 0.039581 -0.018939 4.38960 8.22107 21.55699 -0.005831 -0.032795 -0.039472 1.72872 6.05106 19.73557 -0.024371 0.021848 -0.021477 1.66889 2.04918 21.83044 -0.009222 -0.020675 -0.024170 5.33396 1.10076 19.73557 -0.024371 0.021848 -0.021477 5.27412 6.99947 21.83044 -0.009222 -0.020675 -0.024170 2.50692 6.25973 22.92181 -0.075706 0.008582 0.064290 2.42185 3.22264 18.85776 -0.016119 -0.013008 -0.001127 6.11216 1.30943 22.92181 -0.075706 0.008582 0.064290 6.02708 8.17294 18.85776 -0.016119 -0.013008 -0.001127 -1.41098 -0.05224 23.61110 0.016946 -0.020621 0.047281 0.41340 8.03666 18.90232 0.004302 0.012635 -0.015655 2.19426 4.89805 23.61110 0.016946 -0.020621 0.047281 4.01863 3.08636 18.90232 0.004302 0.012635 -0.015655 ----------------------------------------------------------------------------------- total drift: -0.003494 0.001469 -0.000285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0047923852 eV energy without entropy= -505.0047923852 energy(sigma->0) = -505.00479239 d Force = 0.5759692E-02[ 0.407E-02, 0.745E-02] d Energy = 0.5804991E-02-0.453E-04 d Force =-0.5844678E+01[-0.584E+01,-0.585E+01] d Ewald =-0.5844642E+01-0.367E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005805 1 .order -0.005760 -0.007447 -0.004072 (g-gl).g = 0.337E-01 g.g = 0.307E-01 gl.gl = 0.293E-01 g(Force) = 0.307E-01 g(Stress)= 0.000E+00 ortho =-0.765E-04 gamma = 1.15142 trial = 0.24313 opt step = 0.49518 (harmonic = 0.53653) maximal distance =0.01061971 next E = -505.006954 (d E = -0.00797) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4199559E-02 (-0.2626578E+00) number of electron 320.0000001 magnetization augmentation part 24.2878776 magnetization free energy = -0.499556106236E+03 energy without entropy= -0.499556106236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5953989E-02 (-0.6809935E-02) number of electron 320.0000001 magnetization augmentation part 24.2906634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 0.7674 free energy = -0.499562060225E+03 energy without entropy= -0.499562060225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4997060E-03 (-0.1535518E-03) number of electron 320.0000001 magnetization augmentation part 24.2898165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 0.9399 1.9018 free energy = -0.499561560519E+03 energy without entropy= -0.499561560519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1270814E-03 (-0.1797676E-03) number of electron 320.0000001 magnetization augmentation part 24.2887206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.2279 0.9541 0.9541 free energy = -0.499561433438E+03 energy without entropy= -0.499561433438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2226135E-04 (-0.3545341E-04) number of electron 320.0000001 magnetization augmentation part 24.2889514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.5761 1.0278 1.0278 0.8489 free energy = -0.499561411176E+03 energy without entropy= -0.499561411176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 476( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1411398E-05 (-0.4031113E-05) number of electron 320.0000001 magnetization augmentation part 24.2889514 magnetization free energy = -0.499561412588E+03 energy without entropy= -0.499561412588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6492 2 -41.6492 3 -44.7595 4 -44.7595 5-100.1164 6 -96.4997 7-100.1164 8 -96.4997 9 -79.8727 10 -76.0017 11 -79.8727 12 -76.0017 13 -80.2246 14 -76.0072 15 -80.2246 16 -76.0072 17 -79.4583 18 -76.4570 19 -79.4583 20 -76.4570 21 -79.8222 22 -76.3531 23 -79.8222 24 -76.3531 25 -78.4702 26 -76.9367 27 -78.4702 28 -76.9367 29 -78.5475 30 -76.8662 31 -78.5475 32 -76.8662 33 -77.5748 34 -77.3744 35 -77.5748 36 -77.3744 37 -80.8067 38 -80.7150 39 -80.8067 40 -80.7150 41 -80.7213 42 -80.7402 43 -80.7213 44 -80.7402 45 -81.3737 46 -79.9857 47 -81.3737 48 -79.9857 49 -42.4814 50 -39.7987 51 -42.4814 52 -39.7987 53 -42.2088 54 -39.8104 55 -42.2088 56 -39.8104 57 -42.0764 58 -40.1940 59 -42.0764 60 -40.1940 61 -42.2779 62 -40.1429 63 -42.2779 64 -40.1429 65 -41.5346 66 -39.8761 67 -41.5346 68 -39.8761 69 -40.0743 70 -41.0795 71 -40.0743 72 -41.0795 73 -43.6598 74 -44.2090 75 -43.6598 76 -44.2090 77 -44.2311 78 -44.0309 79 -44.2311 80 -44.0309 81 -44.1818 82 -44.1216 83 -44.1818 84 -44.1216 85 -43.5846 86 -44.2543 87 -43.5846 88 -44.2543 89 -45.1014 90 -43.4318 91 -45.1014 92 -43.4318 93 -45.1974 94 -43.2657 95 -45.1974 96 -43.2657 E-fermi : -2.0953 XC(G=0): -4.1997 alpha+bet : -3.1374 Fermi energy: -2.0953366337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5882 2.00000 2 -28.5696 2.00000 3 -26.1071 2.00000 4 -26.0796 2.00000 5 -25.7253 2.00000 6 -25.6470 2.00000 7 -25.5536 2.00000 8 -25.4988 2.00000 9 -25.4821 2.00000 10 -25.2654 2.00000 11 -25.1360 2.00000 12 -25.0998 2.00000 13 -24.9606 2.00000 14 -24.9361 2.00000 15 -24.6894 2.00000 16 -24.6842 2.00000 17 -24.4374 2.00000 18 -24.4208 2.00000 19 -24.4174 2.00000 20 -24.3858 2.00000 21 -24.1727 2.00000 22 -24.0816 2.00000 23 -23.3093 2.00000 24 -23.2833 2.00000 25 -23.2025 2.00000 26 -23.2007 2.00000 27 -22.2665 2.00000 28 -22.2582 2.00000 29 -21.9456 2.00000 30 -21.9443 2.00000 31 -21.6761 2.00000 32 -21.5669 2.00000 33 -21.4830 2.00000 34 -21.4467 2.00000 35 -20.9062 2.00000 36 -20.7231 2.00000 37 -20.7062 2.00000 38 -20.6227 2.00000 39 -20.5233 2.00000 40 -20.4763 2.00000 41 -14.8789 2.00000 42 -14.5119 2.00000 43 -13.9965 2.00000 44 -13.8963 2.00000 45 -13.8286 2.00000 46 -13.7816 2.00000 47 -13.5461 2.00000 48 -13.2532 2.00000 49 -12.9644 2.00000 50 -12.8933 2.00000 51 -12.8548 2.00000 52 -12.8454 2.00000 53 -12.6591 2.00000 54 -12.6488 2.00000 55 -12.0201 2.00000 56 -11.8865 2.00000 57 -11.8447 2.00000 58 -11.6705 2.00000 59 -11.6377 2.00000 60 -11.2624 2.00000 61 -11.2152 2.00000 62 -11.1297 2.00000 63 -11.1128 2.00000 64 -11.0415 2.00000 65 -10.9556 2.00000 66 -10.9256 2.00000 67 -10.7705 2.00000 68 -10.6655 2.00000 69 -10.5355 2.00000 70 -10.5213 2.00000 71 -10.3750 2.00000 72 -10.3558 2.00000 73 -10.2832 2.00000 74 -10.2455 2.00000 75 -10.2102 2.00000 76 -10.0431 2.00000 77 -9.9967 2.00000 78 -9.8723 2.00000 79 -9.8380 2.00000 80 -9.8310 2.00000 81 -9.7652 2.00000 82 -9.6802 2.00000 83 -9.5182 2.00000 84 -9.3912 2.00000 85 -9.0820 2.00000 86 -8.9506 2.00000 87 -8.8680 2.00000 88 -8.6602 2.00000 89 -8.5740 2.00000 90 -8.5359 2.00000 91 -8.4724 2.00000 92 -8.4689 2.00000 93 -8.3947 2.00000 94 -8.3773 2.00000 95 -8.3341 2.00000 96 -8.2503 2.00000 97 -8.2451 2.00000 98 -8.1356 2.00000 99 -8.0262 2.00000 100 -8.0219 2.00000 101 -8.0153 2.00000 102 -7.9619 2.00000 103 -7.9400 2.00000 104 -7.9019 2.00000 105 -7.8721 2.00000 106 -7.8708 2.00000 107 -7.7961 2.00000 108 -7.7833 2.00000 109 -7.7346 2.00000 110 -7.6958 2.00000 111 -7.6127 2.00000 112 -7.5926 2.00000 113 -7.5466 2.00000 114 -7.4947 2.00000 115 -7.4275 2.00000 116 -7.2521 2.00000 117 -7.1326 2.00000 118 -6.9726 2.00000 119 -6.9411 2.00000 120 -6.8016 2.00000 121 -6.7973 2.00000 122 -6.7520 2.00000 123 -6.7092 2.00000 124 -6.6663 2.00000 125 -6.4479 2.00000 126 -6.4395 2.00000 127 -6.3131 2.00000 128 -6.2855 2.00000 129 -6.2472 2.00000 130 -6.2322 2.00000 131 -6.0791 2.00000 132 -6.0292 2.00000 133 -5.5103 2.00000 134 -5.4382 2.00000 135 -5.3333 2.00000 136 -5.2374 2.00000 137 -5.2346 2.00000 138 -5.1304 2.00000 139 -5.0372 2.00000 140 -4.7982 2.00000 141 -4.7262 2.00000 142 -4.6904 2.00000 143 -4.5523 2.00000 144 -4.5370 2.00000 145 -4.4109 2.00000 146 -4.4039 2.00000 147 -4.2411 2.00000 148 -4.2368 2.00000 149 -4.2096 2.00000 150 -4.1480 2.00000 151 -4.0775 2.00000 152 -4.0664 2.00000 153 -3.7385 2.00000 154 -3.6578 2.00000 155 -2.7808 2.00000 156 -2.7483 2.00000 157 -2.6821 2.00000 158 -2.5729 2.00000 159 -2.4349 2.00000 160 -2.4191 2.00000 161 -1.3138 0.00000 162 0.0634 0.00000 163 0.2295 0.00000 164 0.6055 0.00000 165 1.2033 0.00000 166 1.4517 0.00000 167 1.9068 0.00000 168 1.9122 0.00000 169 2.0016 0.00000 170 2.1028 0.00000 171 2.1455 0.00000 172 2.3657 0.00000 173 2.4910 0.00000 174 2.5455 0.00000 175 2.6498 0.00000 176 2.8168 0.00000 177 2.9024 0.00000 178 2.9152 0.00000 179 2.9870 0.00000 180 3.1095 0.00000 181 3.1461 0.00000 182 3.2420 0.00000 183 3.3023 0.00000 184 3.3649 0.00000 185 3.4272 0.00000 186 3.5792 0.00000 187 3.6428 0.00000 188 3.8035 0.00000 189 3.8680 0.00000 190 3.9092 0.00000 191 3.9615 0.00000 192 4.0551 0.00000 193 4.1049 0.00000 194 4.1638 0.00000 195 4.2494 0.00000 196 4.2763 0.00000 197 4.3122 0.00000 198 4.4844 0.00000 199 4.5166 0.00000 200 4.6117 0.00000 201 4.8818 0.00000 202 4.9600 0.00000 203 5.0878 0.00000 204 5.1160 0.00000 205 5.1509 0.00000 206 5.1706 0.00000 207 5.2676 0.00000 208 5.3062 0.00000 209 5.3782 0.00000 210 5.3881 0.00000 211 5.4159 0.00000 212 5.4830 0.00000 213 5.5018 0.00000 214 5.5355 0.00000 215 5.6270 0.00000 216 5.6619 0.00000 217 5.6753 0.00000 218 5.7781 0.00000 219 5.7837 0.00000 220 5.8048 0.00000 221 5.8310 0.00000 222 5.9075 0.00000 223 6.0447 0.00000 224 6.0675 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5815 2.00000 2 -28.5722 2.00000 3 -26.0986 2.00000 4 -26.0847 2.00000 5 -25.7145 2.00000 6 -25.6789 2.00000 7 -25.5321 2.00000 8 -25.4980 2.00000 9 -25.4465 2.00000 10 -25.3307 2.00000 11 -25.1355 2.00000 12 -25.1167 2.00000 13 -24.9539 2.00000 14 -24.9416 2.00000 15 -24.7336 2.00000 16 -24.7239 2.00000 17 -24.5017 2.00000 18 -24.4839 2.00000 19 -24.2818 2.00000 20 -24.2642 2.00000 21 -24.1526 2.00000 22 -24.0903 2.00000 23 -23.3034 2.00000 24 -23.2902 2.00000 25 -23.2025 2.00000 26 -23.2017 2.00000 27 -22.2615 2.00000 28 -22.2576 2.00000 29 -21.9737 2.00000 30 -21.9706 2.00000 31 -21.6387 2.00000 32 -21.5467 2.00000 33 -21.5033 2.00000 34 -21.4411 2.00000 35 -20.8460 2.00000 36 -20.7533 2.00000 37 -20.6914 2.00000 38 -20.6492 2.00000 39 -20.5172 2.00000 40 -20.4956 2.00000 41 -14.8459 2.00000 42 -14.6777 2.00000 43 -13.9874 2.00000 44 -13.9276 2.00000 45 -13.8305 2.00000 46 -13.8040 2.00000 47 -13.4128 2.00000 48 -13.2933 2.00000 49 -13.1415 2.00000 50 -13.1340 2.00000 51 -12.8558 2.00000 52 -12.8307 2.00000 53 -12.5850 2.00000 54 -12.5273 2.00000 55 -11.9604 2.00000 56 -11.9471 2.00000 57 -11.6340 2.00000 58 -11.5453 2.00000 59 -11.5294 2.00000 60 -11.3220 2.00000 61 -11.1740 2.00000 62 -11.1352 2.00000 63 -11.1315 2.00000 64 -11.0781 2.00000 65 -10.9335 2.00000 66 -10.9308 2.00000 67 -10.7957 2.00000 68 -10.6683 2.00000 69 -10.4780 2.00000 70 -10.4673 2.00000 71 -10.3074 2.00000 72 -10.2879 2.00000 73 -10.2325 2.00000 74 -10.2051 2.00000 75 -10.1752 2.00000 76 -10.1114 2.00000 77 -10.0646 2.00000 78 -9.9875 2.00000 79 -9.8298 2.00000 80 -9.7781 2.00000 81 -9.7532 2.00000 82 -9.6624 2.00000 83 -9.4766 2.00000 84 -9.4327 2.00000 85 -9.0910 2.00000 86 -9.0125 2.00000 87 -8.8275 2.00000 88 -8.7044 2.00000 89 -8.6182 2.00000 90 -8.5571 2.00000 91 -8.4555 2.00000 92 -8.3859 2.00000 93 -8.3760 2.00000 94 -8.3404 2.00000 95 -8.2764 2.00000 96 -8.2463 2.00000 97 -8.1774 2.00000 98 -8.1402 2.00000 99 -8.1240 2.00000 100 -8.0692 2.00000 101 -8.0574 2.00000 102 -8.0137 2.00000 103 -8.0014 2.00000 104 -7.9740 2.00000 105 -7.8980 2.00000 106 -7.8200 2.00000 107 -7.8019 2.00000 108 -7.7274 2.00000 109 -7.7030 2.00000 110 -7.6684 2.00000 111 -7.6274 2.00000 112 -7.6088 2.00000 113 -7.5525 2.00000 114 -7.5492 2.00000 115 -7.4756 2.00000 116 -7.4550 2.00000 117 -7.0360 2.00000 118 -7.0037 2.00000 119 -6.8765 2.00000 120 -6.8108 2.00000 121 -6.7922 2.00000 122 -6.7629 2.00000 123 -6.6439 2.00000 124 -6.5968 2.00000 125 -6.4506 2.00000 126 -6.4455 2.00000 127 -6.3747 2.00000 128 -6.3190 2.00000 129 -6.2524 2.00000 130 -6.2303 2.00000 131 -6.1395 2.00000 132 -6.1186 2.00000 133 -5.5265 2.00000 134 -5.4802 2.00000 135 -5.3181 2.00000 136 -5.2510 2.00000 137 -5.1635 2.00000 138 -5.1192 2.00000 139 -4.9717 2.00000 140 -4.8627 2.00000 141 -4.7217 2.00000 142 -4.7157 2.00000 143 -4.5694 2.00000 144 -4.5662 2.00000 145 -4.4348 2.00000 146 -4.4319 2.00000 147 -4.2714 2.00000 148 -4.2620 2.00000 149 -4.1763 2.00000 150 -4.1155 2.00000 151 -4.0648 2.00000 152 -4.0445 2.00000 153 -3.7137 2.00000 154 -3.6706 2.00000 155 -2.7672 2.00000 156 -2.7526 2.00000 157 -2.6538 2.00000 158 -2.5984 2.00000 159 -2.4364 2.00000 160 -2.4269 2.00000 161 -0.9160 0.00000 162 -0.0865 0.00000 163 0.5640 0.00000 164 0.6598 0.00000 165 0.9667 0.00000 166 1.4166 0.00000 167 1.6546 0.00000 168 1.7499 0.00000 169 1.9249 0.00000 170 2.1799 0.00000 171 2.2404 0.00000 172 2.4135 0.00000 173 2.5465 0.00000 174 2.6087 0.00000 175 2.6368 0.00000 176 2.7225 0.00000 177 2.8619 0.00000 178 2.9893 0.00000 179 3.0837 0.00000 180 3.1309 0.00000 181 3.1588 0.00000 182 3.1953 0.00000 183 3.3608 0.00000 184 3.4224 0.00000 185 3.4455 0.00000 186 3.5759 0.00000 187 3.6037 0.00000 188 3.6513 0.00000 189 3.7738 0.00000 190 3.9073 0.00000 191 4.0948 0.00000 192 4.1590 0.00000 193 4.2379 0.00000 194 4.3126 0.00000 195 4.3356 0.00000 196 4.4491 0.00000 197 4.4844 0.00000 198 4.5149 0.00000 199 4.6033 0.00000 200 4.6790 0.00000 201 4.7106 0.00000 202 4.8633 0.00000 203 4.9104 0.00000 204 4.9961 0.00000 205 4.9999 0.00000 206 5.1742 0.00000 207 5.1910 0.00000 208 5.2431 0.00000 209 5.2656 0.00000 210 5.3261 0.00000 211 5.3408 0.00000 212 5.4058 0.00000 213 5.5014 0.00000 214 5.5855 0.00000 215 5.6495 0.00000 216 5.6637 0.00000 217 5.7468 0.00000 218 5.7976 0.00000 219 5.8167 0.00000 220 5.8718 0.00000 221 5.9236 0.00000 222 5.9363 0.00000 223 5.9858 0.00000 224 6.0426 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5789 2.00000 2 -28.5789 2.00000 3 -26.0923 2.00000 4 -26.0923 2.00000 5 -25.6863 2.00000 6 -25.6863 2.00000 7 -25.5789 2.00000 8 -25.5789 2.00000 9 -25.2870 2.00000 10 -25.2870 2.00000 11 -25.1580 2.00000 12 -25.1580 2.00000 13 -24.9484 2.00000 14 -24.9484 2.00000 15 -24.6856 2.00000 16 -24.6856 2.00000 17 -24.4258 2.00000 18 -24.4258 2.00000 19 -24.4032 2.00000 20 -24.4032 2.00000 21 -24.1244 2.00000 22 -24.1244 2.00000 23 -23.2963 2.00000 24 -23.2963 2.00000 25 -23.2021 2.00000 26 -23.2021 2.00000 27 -22.2621 2.00000 28 -22.2621 2.00000 29 -21.9451 2.00000 30 -21.9451 2.00000 31 -21.5912 2.00000 32 -21.5912 2.00000 33 -21.5099 2.00000 34 -21.5099 2.00000 35 -20.8020 2.00000 36 -20.8020 2.00000 37 -20.6599 2.00000 38 -20.6599 2.00000 39 -20.5020 2.00000 40 -20.5020 2.00000 41 -14.7432 2.00000 42 -14.7432 2.00000 43 -13.8978 2.00000 44 -13.8978 2.00000 45 -13.6943 2.00000 46 -13.6943 2.00000 47 -13.5247 2.00000 48 -13.5247 2.00000 49 -12.9390 2.00000 50 -12.9390 2.00000 51 -12.8232 2.00000 52 -12.8232 2.00000 53 -12.7041 2.00000 54 -12.7041 2.00000 55 -11.9107 2.00000 56 -11.9107 2.00000 57 -11.7156 2.00000 58 -11.7156 2.00000 59 -11.4993 2.00000 60 -11.4993 2.00000 61 -11.1554 2.00000 62 -11.1554 2.00000 63 -11.0991 2.00000 64 -11.0991 2.00000 65 -10.9199 2.00000 66 -10.9199 2.00000 67 -10.7817 2.00000 68 -10.7817 2.00000 69 -10.4977 2.00000 70 -10.4977 2.00000 71 -10.3616 2.00000 72 -10.3616 2.00000 73 -10.2468 2.00000 74 -10.2468 2.00000 75 -10.1423 2.00000 76 -10.1423 2.00000 77 -9.8489 2.00000 78 -9.8489 2.00000 79 -9.8387 2.00000 80 -9.8387 2.00000 81 -9.8137 2.00000 82 -9.8137 2.00000 83 -9.3897 2.00000 84 -9.3897 2.00000 85 -9.1128 2.00000 86 -9.1128 2.00000 87 -8.7090 2.00000 88 -8.7090 2.00000 89 -8.5535 2.00000 90 -8.5535 2.00000 91 -8.4456 2.00000 92 -8.4456 2.00000 93 -8.3579 2.00000 94 -8.3579 2.00000 95 -8.2796 2.00000 96 -8.2796 2.00000 97 -8.1493 2.00000 98 -8.1493 2.00000 99 -8.0303 2.00000 100 -8.0303 2.00000 101 -8.0200 2.00000 102 -8.0200 2.00000 103 -7.9216 2.00000 104 -7.9216 2.00000 105 -7.8669 2.00000 106 -7.8669 2.00000 107 -7.7945 2.00000 108 -7.7945 2.00000 109 -7.7408 2.00000 110 -7.7408 2.00000 111 -7.5912 2.00000 112 -7.5912 2.00000 113 -7.5406 2.00000 114 -7.5406 2.00000 115 -7.4312 2.00000 116 -7.4312 2.00000 117 -7.0659 2.00000 118 -7.0659 2.00000 119 -6.8930 2.00000 120 -6.8930 2.00000 121 -6.7703 2.00000 122 -6.7703 2.00000 123 -6.5957 2.00000 124 -6.5957 2.00000 125 -6.4103 2.00000 126 -6.4103 2.00000 127 -6.3193 2.00000 128 -6.3193 2.00000 129 -6.2540 2.00000 130 -6.2540 2.00000 131 -6.0624 2.00000 132 -6.0624 2.00000 133 -5.4623 2.00000 134 -5.4623 2.00000 135 -5.2893 2.00000 136 -5.2893 2.00000 137 -5.1800 2.00000 138 -5.1800 2.00000 139 -4.9268 2.00000 140 -4.9268 2.00000 141 -4.6686 2.00000 142 -4.6686 2.00000 143 -4.5702 2.00000 144 -4.5702 2.00000 145 -4.4029 2.00000 146 -4.4029 2.00000 147 -4.2669 2.00000 148 -4.2669 2.00000 149 -4.1456 2.00000 150 -4.1456 2.00000 151 -4.0926 2.00000 152 -4.0926 2.00000 153 -3.7002 2.00000 154 -3.7002 2.00000 155 -2.7599 2.00000 156 -2.7599 2.00000 157 -2.6274 2.00000 158 -2.6274 2.00000 159 -2.4335 2.00000 160 -2.4335 2.00000 161 -0.8389 0.00000 162 -0.8389 0.00000 163 0.6283 0.00000 164 0.6283 0.00000 165 1.4958 0.00000 166 1.4958 0.00000 167 1.6949 0.00000 168 1.6949 0.00000 169 2.0449 0.00000 170 2.0449 0.00000 171 2.3247 0.00000 172 2.3247 0.00000 173 2.6396 0.00000 174 2.6396 0.00000 175 2.6855 0.00000 176 2.6855 0.00000 177 2.8990 0.00000 178 2.8990 0.00000 179 3.0402 0.00000 180 3.0402 0.00000 181 3.1381 0.00000 182 3.1381 0.00000 183 3.3478 0.00000 184 3.3478 0.00000 185 3.4789 0.00000 186 3.4789 0.00000 187 3.6282 0.00000 188 3.6282 0.00000 189 3.8496 0.00000 190 3.8496 0.00000 191 4.0148 0.00000 192 4.0148 0.00000 193 4.3453 0.00000 194 4.3453 0.00000 195 4.3993 0.00000 196 4.3993 0.00000 197 4.4820 0.00000 198 4.4820 0.00000 199 4.6211 0.00000 200 4.6211 0.00000 201 4.8145 0.00000 202 4.8145 0.00000 203 4.9232 0.00000 204 4.9232 0.00000 205 4.9905 0.00000 206 4.9905 0.00000 207 5.2133 0.00000 208 5.2133 0.00000 209 5.3635 0.00000 210 5.3635 0.00000 211 5.4505 0.00000 212 5.4505 0.00000 213 5.4865 0.00000 214 5.4865 0.00000 215 5.6472 0.00000 216 5.6472 0.00000 217 5.7641 0.00000 218 5.7641 0.00000 219 5.9223 0.00000 220 5.9223 0.00000 221 5.9978 0.00000 222 5.9978 0.00000 223 6.0602 0.00000 224 6.0602 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5776 2.00000 2 -28.5762 2.00000 3 -26.0914 2.00000 4 -26.0891 2.00000 5 -25.6878 2.00000 6 -25.6738 2.00000 7 -25.6036 2.00000 8 -25.5836 2.00000 9 -25.2786 2.00000 10 -25.2657 2.00000 11 -25.1988 2.00000 12 -25.1566 2.00000 13 -24.9510 2.00000 14 -24.9444 2.00000 15 -24.7498 2.00000 16 -24.7284 2.00000 17 -24.5010 2.00000 18 -24.4778 2.00000 19 -24.2762 2.00000 20 -24.2689 2.00000 21 -24.1202 2.00000 22 -24.1171 2.00000 23 -23.3011 2.00000 24 -23.2914 2.00000 25 -23.2046 2.00000 26 -23.2010 2.00000 27 -22.2639 2.00000 28 -22.2556 2.00000 29 -21.9857 2.00000 30 -21.9624 2.00000 31 -21.6492 2.00000 32 -21.5360 2.00000 33 -21.4747 2.00000 34 -21.4516 2.00000 35 -20.8839 2.00000 36 -20.7610 2.00000 37 -20.6733 2.00000 38 -20.6347 2.00000 39 -20.5266 2.00000 40 -20.4870 2.00000 41 -14.7854 2.00000 42 -14.7746 2.00000 43 -13.9195 2.00000 44 -13.9039 2.00000 45 -13.7730 2.00000 46 -13.7727 2.00000 47 -13.4794 2.00000 48 -13.4278 2.00000 49 -13.1425 2.00000 50 -13.1069 2.00000 51 -12.8691 2.00000 52 -12.8414 2.00000 53 -12.5873 2.00000 54 -12.5342 2.00000 55 -11.8817 2.00000 56 -11.7876 2.00000 57 -11.7202 2.00000 58 -11.6807 2.00000 59 -11.4846 2.00000 60 -11.3185 2.00000 61 -11.1835 2.00000 62 -11.1351 2.00000 63 -11.1347 2.00000 64 -11.0785 2.00000 65 -10.9289 2.00000 66 -10.9134 2.00000 67 -10.8158 2.00000 68 -10.6978 2.00000 69 -10.5273 2.00000 70 -10.3573 2.00000 71 -10.3415 2.00000 72 -10.2333 2.00000 73 -10.2093 2.00000 74 -10.1932 2.00000 75 -10.1735 2.00000 76 -10.1614 2.00000 77 -10.0151 2.00000 78 -9.9903 2.00000 79 -9.8288 2.00000 80 -9.7800 2.00000 81 -9.7533 2.00000 82 -9.7518 2.00000 83 -9.4585 2.00000 84 -9.3579 2.00000 85 -9.1871 2.00000 86 -9.0471 2.00000 87 -8.7520 2.00000 88 -8.7495 2.00000 89 -8.6493 2.00000 90 -8.5898 2.00000 91 -8.4241 2.00000 92 -8.4146 2.00000 93 -8.3514 2.00000 94 -8.3469 2.00000 95 -8.2663 2.00000 96 -8.2573 2.00000 97 -8.1688 2.00000 98 -8.1541 2.00000 99 -8.1191 2.00000 100 -8.1052 2.00000 101 -8.0909 2.00000 102 -7.9970 2.00000 103 -7.9894 2.00000 104 -7.8736 2.00000 105 -7.8692 2.00000 106 -7.8181 2.00000 107 -7.8011 2.00000 108 -7.7285 2.00000 109 -7.7081 2.00000 110 -7.6672 2.00000 111 -7.6317 2.00000 112 -7.6308 2.00000 113 -7.5630 2.00000 114 -7.5254 2.00000 115 -7.4572 2.00000 116 -7.3190 2.00000 117 -7.1009 2.00000 118 -7.0070 2.00000 119 -6.9956 2.00000 120 -6.8214 2.00000 121 -6.7967 2.00000 122 -6.7639 2.00000 123 -6.6403 2.00000 124 -6.5164 2.00000 125 -6.4674 2.00000 126 -6.4216 2.00000 127 -6.4014 2.00000 128 -6.3606 2.00000 129 -6.2464 2.00000 130 -6.2322 2.00000 131 -6.1294 2.00000 132 -6.1172 2.00000 133 -5.5550 2.00000 134 -5.4598 2.00000 135 -5.3226 2.00000 136 -5.2293 2.00000 137 -5.1480 2.00000 138 -5.1414 2.00000 139 -4.9818 2.00000 140 -4.8693 2.00000 141 -4.7053 2.00000 142 -4.6971 2.00000 143 -4.6027 2.00000 144 -4.5813 2.00000 145 -4.4973 2.00000 146 -4.3698 2.00000 147 -4.2314 2.00000 148 -4.2281 2.00000 149 -4.1616 2.00000 150 -4.1576 2.00000 151 -4.1298 2.00000 152 -4.0090 2.00000 153 -3.7148 2.00000 154 -3.6664 2.00000 155 -2.7616 2.00000 156 -2.7579 2.00000 157 -2.6731 2.00000 158 -2.5757 2.00000 159 -2.4468 2.00000 160 -2.4128 2.00000 161 -0.5473 0.00000 162 -0.5023 0.00000 163 0.4264 0.00000 164 0.5726 0.00000 165 1.1336 0.00000 166 1.1875 0.00000 167 1.7850 0.00000 168 1.9447 0.00000 169 2.0740 0.00000 170 2.1397 0.00000 171 2.2481 0.00000 172 2.4016 0.00000 173 2.5456 0.00000 174 2.5766 0.00000 175 2.7728 0.00000 176 2.8042 0.00000 177 2.9163 0.00000 178 2.9686 0.00000 179 3.1020 0.00000 180 3.1472 0.00000 181 3.2101 0.00000 182 3.2291 0.00000 183 3.3853 0.00000 184 3.4007 0.00000 185 3.4756 0.00000 186 3.5971 0.00000 187 3.6020 0.00000 188 3.6912 0.00000 189 3.7382 0.00000 190 3.7855 0.00000 191 3.9705 0.00000 192 4.0303 0.00000 193 4.1769 0.00000 194 4.2132 0.00000 195 4.3163 0.00000 196 4.4098 0.00000 197 4.5457 0.00000 198 4.5648 0.00000 199 4.6967 0.00000 200 4.7084 0.00000 201 4.8204 0.00000 202 4.8321 0.00000 203 4.8678 0.00000 204 4.8923 0.00000 205 4.9811 0.00000 206 5.0883 0.00000 207 5.0989 0.00000 208 5.1686 0.00000 209 5.2610 0.00000 210 5.3701 0.00000 211 5.4136 0.00000 212 5.4567 0.00000 213 5.5276 0.00000 214 5.5467 0.00000 215 5.5948 0.00000 216 5.6057 0.00000 217 5.6666 0.00000 218 5.7300 0.00000 219 5.7658 0.00000 220 5.8087 0.00000 221 5.8104 0.00000 222 5.9052 0.00000 223 5.9311 0.00000 224 5.9984 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.975 -0.001 0.009 -0.009 -0.001 0.019 -0.018 -0.000 -0.001 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.346 0.001 -0.002 -0.009 -0.001 0.001 6.910 -0.001 0.001 10.345 -0.000 -0.001 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.346 0.001 -0.002 14.569 0.003 -0.005 -0.018 -0.001 0.001 10.345 -0.002 0.003 14.567 -0.001 -0.001 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.000 -0.034 0.025 -0.000 0.004 -0.004 0.002 0.013 -0.010 -0.021 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.005 -0.012 -0.034 0.001 0.007 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.025 -0.002 0.001 -0.013 0.113 -0.000 0.002 -0.012 -0.008 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.002 -0.000 0.001 -0.006 -0.008 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.006 0.013 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.010 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.021 0.001 -0.005 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.006 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288136 Edisp (eV): -5.44588 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81830.17927 82340.04954-88924.15753 -368.31714 228.69372 501.30297 Hartree 86571.76362 86959.47150-81064.68818 -236.90829 90.41505 302.77376 E(xc) -1471.35793 -1470.66796 -1473.81778 -0.60312 0.67954 1.47541 Local ************************165626.03930 592.30275 -276.24090 -770.23637 n-local -841.95316 -835.00617 -859.56536 -1.96733 -2.81358 1.31977 augment 207.56183 208.30397 219.85057 0.77632 -2.92749 -1.95644 Kinetic 6078.20782 6077.01599 6268.02051 13.23043 -38.37483 -33.76760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82182 -6.82850 -5.92045 0.14603 -0.13794 0.04962 ------------------------------------------------------------------------------------- Total 4.90191 2.77083 -1.50027 -1.34035 -0.70643 0.96110 in kB 4.23134 2.39179 -1.29503 -1.15699 -0.60979 0.82963 external pressure = 1.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.505E+01 -.162E+01 0.151E+03 -.411E+01 0.168E+01 -.152E+03 -.914E+00 -.393E-01 0.113E+01 -.123E-03 -.543E-05 -.270E-02 0.505E+01 -.162E+01 0.151E+03 -.411E+01 0.168E+01 -.152E+03 -.914E+00 -.393E-01 0.113E+01 -.123E-03 -.543E-05 -.270E-02 -.596E+01 0.164E+01 -.290E+03 0.577E+01 -.215E+01 0.289E+03 0.221E+00 0.500E+00 0.112E+01 -.141E-03 -.571E-04 -.601E-03 -.596E+01 0.164E+01 -.290E+03 0.577E+01 -.215E+01 0.289E+03 0.221E+00 0.500E+00 0.112E+01 -.141E-03 -.571E-04 -.601E-03 -.340E+01 -.140E+01 -.298E+03 0.291E+01 0.319E+01 0.292E+03 0.497E+00 -.182E+01 0.601E+01 0.467E-03 0.483E-03 -.634E-02 -.324E+01 0.534E+01 0.995E+03 0.163E+01 -.629E+01 -.999E+03 0.159E+01 0.959E+00 0.418E+01 0.709E-03 -.451E-03 -.375E-02 -.340E+01 -.140E+01 -.298E+03 0.291E+01 0.319E+01 0.292E+03 0.497E+00 -.182E+01 0.601E+01 0.467E-03 0.483E-03 -.634E-02 -.324E+01 0.534E+01 0.995E+03 0.163E+01 -.629E+01 -.999E+03 0.159E+01 0.959E+00 0.418E+01 0.709E-03 -.451E-03 -.375E-02 -.190E+03 0.121E+03 -.225E+03 0.226E+03 -.144E+03 0.218E+03 -.361E+02 0.227E+02 0.741E+01 0.729E-03 0.736E-03 -.164E-02 0.206E+03 -.115E+03 0.123E+04 -.241E+03 0.137E+03 -.126E+04 0.349E+02 -.224E+02 0.274E+02 -.484E-02 -.142E-01 -.112E-01 -.190E+03 0.121E+03 -.225E+03 0.226E+03 -.144E+03 0.218E+03 -.361E+02 0.227E+02 0.741E+01 0.729E-03 0.736E-03 -.164E-02 0.206E+03 -.115E+03 0.123E+04 -.241E+03 0.137E+03 -.126E+04 0.349E+02 -.224E+02 0.274E+02 -.484E-02 -.142E-01 -.112E-01 0.907E+01 -.825E+02 -.881E+03 -.983E+01 0.925E+02 0.911E+03 0.764E+00 -.999E+01 -.302E+02 -.981E-03 0.328E-02 -.177E-02 -.262E+02 0.236E+03 0.122E+04 0.315E+02 -.277E+03 -.125E+04 -.531E+01 0.418E+02 0.265E+02 0.159E-01 -.227E-01 0.817E-03 0.907E+01 -.825E+02 -.881E+03 -.983E+01 0.925E+02 0.911E+03 0.764E+00 -.999E+01 -.302E+02 -.981E-03 0.328E-02 -.177E-02 -.262E+02 0.236E+03 0.122E+04 0.315E+02 -.277E+03 -.125E+04 -.531E+01 0.418E+02 0.265E+02 0.159E-01 -.227E-01 0.817E-03 -.200E+02 -.212E+03 0.785E+01 0.240E+02 0.254E+03 -.371E+02 -.403E+01 -.421E+02 0.292E+02 0.205E-02 0.633E-03 -.989E-03 0.829E+02 0.758E+02 0.446E+03 -.924E+02 -.864E+02 -.415E+03 0.948E+01 0.106E+02 -.318E+02 0.274E-02 -.853E-02 0.461E-02 -.200E+02 -.212E+03 0.785E+01 0.240E+02 0.254E+03 -.371E+02 -.403E+01 -.421E+02 0.292E+02 0.205E-02 0.633E-03 -.989E-03 0.829E+02 0.758E+02 0.446E+03 -.924E+02 -.864E+02 -.415E+03 0.948E+01 0.106E+02 -.318E+02 0.274E-02 -.853E-02 0.461E-02 0.173E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.175E+03 0.347E+02 0.251E+02 0.129E+02 0.261E-03 0.239E-02 -.692E-02 -.227E+03 -.119E+03 0.104E+04 0.260E+03 0.141E+03 -.105E+04 -.334E+02 -.222E+02 0.782E+01 0.132E-01 -.189E-02 0.178E-03 0.173E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.175E+03 0.347E+02 0.251E+02 0.129E+02 0.261E-03 0.239E-02 -.692E-02 -.227E+03 -.119E+03 0.104E+04 0.260E+03 0.141E+03 -.105E+04 -.334E+02 -.222E+02 0.782E+01 0.132E-01 -.189E-02 0.178E-03 -.267E+01 -.180E+02 0.185E+03 -.131E+02 0.796E+01 -.219E+03 0.158E+02 0.998E+01 0.338E+02 -.634E-02 -.132E-02 -.803E-02 0.204E+02 0.162E+02 0.647E+03 -.205E+02 -.164E+02 -.616E+03 0.997E-01 0.167E+00 -.310E+02 0.241E-02 0.121E-01 -.101E-01 -.267E+01 -.180E+02 0.185E+03 -.131E+02 0.796E+01 -.219E+03 0.158E+02 0.998E+01 0.338E+02 -.634E-02 -.132E-02 -.803E-02 0.204E+02 0.162E+02 0.647E+03 -.205E+02 -.164E+02 -.616E+03 0.997E-01 0.167E+00 -.310E+02 0.241E-02 0.121E-01 -.101E-01 -.273E+02 0.594E+02 0.119E+03 0.557E+02 -.832E+02 -.999E+02 -.284E+02 0.238E+02 -.195E+02 -.173E-02 -.413E-04 -.151E-01 0.515E+02 -.487E+02 0.787E+03 -.784E+02 0.590E+02 -.781E+03 0.269E+02 -.103E+02 -.622E+01 0.186E-02 -.121E-02 -.860E-02 -.273E+02 0.594E+02 0.119E+03 0.557E+02 -.832E+02 -.999E+02 -.284E+02 0.238E+02 -.195E+02 -.173E-02 -.413E-04 -.151E-01 0.515E+02 -.487E+02 0.787E+03 -.784E+02 0.590E+02 -.781E+03 0.269E+02 -.103E+02 -.622E+01 0.186E-02 -.121E-02 -.860E-02 0.530E+02 -.288E+02 0.177E+03 -.755E+02 0.409E+02 -.149E+03 0.225E+02 -.121E+02 -.281E+02 -.237E-02 0.573E-02 -.730E-02 -.483E+02 -.188E+02 0.495E+03 0.347E+02 0.684E+01 -.467E+03 0.136E+02 0.119E+02 -.280E+02 0.684E-02 0.658E-02 -.586E-02 0.530E+02 -.288E+02 0.177E+03 -.755E+02 0.409E+02 -.149E+03 0.225E+02 -.121E+02 -.281E+02 -.237E-02 0.573E-02 -.730E-02 -.483E+02 -.188E+02 0.495E+03 0.347E+02 0.684E+01 -.467E+03 0.136E+02 0.119E+02 -.280E+02 0.684E-02 0.658E-02 -.586E-02 -.617E+01 0.119E+01 -.814E+03 -.108E+02 0.193E+01 0.843E+03 0.170E+02 -.315E+01 -.284E+02 0.497E-03 0.105E-03 0.304E-02 0.495E+02 -.110E+02 -.110E+04 -.679E+02 0.262E+02 0.113E+04 0.184E+02 -.152E+02 -.311E+02 -.542E-02 -.573E-03 0.103E-02 -.617E+01 0.119E+01 -.814E+03 -.108E+02 0.193E+01 0.843E+03 0.170E+02 -.315E+01 -.284E+02 0.497E-03 0.105E-03 0.304E-02 0.495E+02 -.110E+02 -.110E+04 -.679E+02 0.262E+02 0.113E+04 0.184E+02 -.152E+02 -.311E+02 -.542E-02 -.573E-03 0.103E-02 -.144E+01 -.263E+01 -.738E+03 0.185E+02 0.626E+01 0.765E+03 -.170E+02 -.364E+01 -.270E+02 -.545E-02 0.297E-02 -.528E-02 -.362E+02 0.118E+02 -.110E+04 0.562E+02 0.847E+01 0.113E+04 -.200E+02 -.203E+02 -.254E+02 -.296E-02 0.429E-03 -.516E-02 -.144E+01 -.263E+01 -.738E+03 0.185E+02 0.626E+01 0.765E+03 -.170E+02 -.364E+01 -.270E+02 -.545E-02 0.297E-02 -.528E-02 -.362E+02 0.118E+02 -.110E+04 0.562E+02 0.847E+01 0.113E+04 -.200E+02 -.203E+02 -.254E+02 -.296E-02 0.429E-03 -.516E-02 -.573E+02 -.166E+00 -.114E+04 0.960E+02 -.132E+02 0.113E+04 -.387E+02 0.133E+02 0.990E+01 0.143E-02 0.267E-02 -.371E-02 0.727E+01 -.786E+01 -.415E+03 -.600E+01 0.205E+02 0.442E+03 -.125E+01 -.126E+02 -.269E+02 -.184E-02 -.116E-02 -.539E-02 -.573E+02 -.166E+00 -.114E+04 0.960E+02 -.132E+02 0.113E+04 -.387E+02 0.133E+02 0.990E+01 0.143E-02 0.267E-02 -.371E-02 0.727E+01 -.786E+01 -.415E+03 -.600E+01 0.205E+02 0.442E+03 -.125E+01 -.126E+02 -.269E+02 -.184E-02 -.116E-02 -.539E-02 0.681E+01 -.602E+02 -.205E+02 -.847E+01 0.672E+02 0.250E+02 0.162E+01 -.695E+01 -.448E+01 -.217E-03 -.792E-04 -.154E-02 -.513E+01 0.240E+02 0.173E+03 0.755E+01 -.282E+02 -.177E+03 -.247E+01 0.423E+01 0.421E+01 -.346E-03 0.786E-03 -.857E-03 0.681E+01 -.602E+02 -.205E+02 -.847E+01 0.672E+02 0.250E+02 0.162E+01 -.695E+01 -.448E+01 -.217E-03 -.792E-04 -.154E-02 -.513E+01 0.240E+02 0.173E+03 0.755E+01 -.282E+02 -.177E+03 -.247E+01 0.423E+01 0.421E+01 -.346E-03 0.786E-03 -.857E-03 -.478E+02 0.247E+02 -.924E+01 0.539E+02 -.288E+02 0.128E+02 -.608E+01 0.414E+01 -.358E+01 -.178E-03 -.137E-03 -.145E-02 0.232E+02 -.109E+02 0.173E+03 -.268E+02 0.143E+02 -.178E+03 0.362E+01 -.338E+01 0.425E+01 0.233E-03 0.287E-03 -.105E-02 -.478E+02 0.247E+02 -.924E+01 0.539E+02 -.288E+02 0.128E+02 -.608E+01 0.414E+01 -.358E+01 -.178E-03 -.137E-03 -.145E-02 0.232E+02 -.109E+02 0.173E+03 -.268E+02 0.143E+02 -.178E+03 0.362E+01 -.338E+01 0.425E+01 0.233E-03 0.287E-03 -.105E-02 0.555E+02 0.318E+02 0.876E+02 -.611E+02 -.342E+02 -.929E+02 0.565E+01 0.255E+01 0.532E+01 0.165E-03 0.148E-03 -.169E-02 -.357E+02 -.230E+02 0.110E+03 0.419E+02 0.268E+02 -.109E+03 -.625E+01 -.389E+01 -.110E+01 -.143E-03 -.263E-03 -.100E-02 0.555E+02 0.318E+02 0.876E+02 -.611E+02 -.342E+02 -.929E+02 0.565E+01 0.255E+01 0.532E+01 0.165E-03 0.148E-03 -.169E-02 -.357E+02 -.230E+02 0.110E+03 0.419E+02 0.268E+02 -.109E+03 -.625E+01 -.389E+01 -.110E+01 -.143E-03 -.263E-03 -.100E-02 0.171E+02 -.622E+02 0.218E+01 -.191E+02 0.700E+02 -.555E+00 0.190E+01 -.785E+01 -.161E+01 -.110E-03 -.114E-03 -.179E-02 -.137E+02 0.302E+02 0.193E+03 0.149E+02 -.363E+02 -.197E+03 -.119E+01 0.609E+01 0.439E+01 0.183E-03 0.328E-03 -.795E-03 0.171E+02 -.622E+02 0.218E+01 -.191E+02 0.700E+02 -.555E+00 0.190E+01 -.785E+01 -.161E+01 -.110E-03 -.114E-03 -.179E-02 -.137E+02 0.302E+02 0.193E+03 0.149E+02 -.363E+02 -.197E+03 -.119E+01 0.609E+01 0.439E+01 0.183E-03 0.328E-03 -.795E-03 -.726E+02 -.106E+02 0.648E+02 0.803E+02 0.110E+02 -.670E+02 -.773E+01 -.412E+00 0.218E+01 0.142E-04 0.291E-03 -.139E-02 0.171E+01 -.545E+01 0.157E+03 -.498E+01 0.602E+01 -.161E+03 0.334E+01 -.526E+00 0.458E+01 -.610E-05 0.181E-03 -.144E-02 -.726E+02 -.106E+02 0.648E+02 0.803E+02 0.110E+02 -.670E+02 -.773E+01 -.412E+00 0.218E+01 0.142E-04 0.291E-03 -.139E-02 0.171E+01 -.545E+01 0.157E+03 -.498E+01 0.602E+01 -.161E+03 0.334E+01 -.526E+00 0.458E+01 -.610E-05 0.181E-03 -.144E-02 0.265E+02 0.244E+02 0.776E+02 -.285E+02 -.282E+02 -.811E+02 0.203E+01 0.382E+01 0.353E+01 -.165E-03 -.150E-03 -.115E-02 -.602E+02 -.321E+02 0.114E+03 0.670E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.188E+01 -.395E-03 -.823E-04 -.932E-03 0.265E+02 0.244E+02 0.776E+02 -.285E+02 -.282E+02 -.811E+02 0.203E+01 0.382E+01 0.353E+01 -.165E-03 -.150E-03 -.115E-02 -.602E+02 -.321E+02 0.114E+03 0.670E+02 0.358E+02 -.116E+03 -.691E+01 -.358E+01 0.188E+01 -.395E-03 -.823E-04 -.932E-03 0.685E+00 -.182E+02 -.524E+02 -.169E+01 0.223E+02 0.470E+02 0.103E+01 -.412E+01 0.536E+01 -.132E-03 0.554E-03 -.113E-02 0.234E+02 0.587E+02 -.136E+03 -.242E+02 -.655E+02 0.133E+03 0.797E+00 0.686E+01 0.328E+01 -.178E-03 -.271E-03 -.277E-03 0.685E+00 -.182E+02 -.524E+02 -.169E+01 0.223E+02 0.470E+02 0.103E+01 -.412E+01 0.536E+01 -.132E-03 0.554E-03 -.113E-02 0.234E+02 0.587E+02 -.136E+03 -.242E+02 -.655E+02 0.133E+03 0.797E+00 0.686E+01 0.328E+01 -.178E-03 -.271E-03 -.277E-03 -.488E+02 0.172E+02 -.109E+03 0.549E+02 -.215E+02 0.108E+03 -.608E+01 0.423E+01 0.164E+01 0.358E-03 -.198E-03 -.453E-03 -.446E+02 -.205E+02 -.148E+03 0.506E+02 0.229E+02 0.145E+03 -.604E+01 -.238E+01 0.316E+01 0.245E-03 0.128E-03 -.367E-03 -.488E+02 0.172E+02 -.109E+03 0.549E+02 -.215E+02 0.108E+03 -.608E+01 0.423E+01 0.164E+01 0.358E-03 -.198E-03 -.453E-03 -.446E+02 -.205E+02 -.148E+03 0.506E+02 0.229E+02 0.145E+03 -.604E+01 -.238E+01 0.316E+01 0.245E-03 0.128E-03 -.367E-03 0.480E+02 0.158E+02 -.103E+03 -.542E+02 -.200E+02 0.102E+03 0.618E+01 0.423E+01 0.129E+01 0.321E-04 0.216E-03 -.727E-03 0.494E+02 -.150E+02 -.147E+03 -.557E+02 0.170E+02 0.144E+03 0.628E+01 -.197E+01 0.347E+01 0.293E-03 -.142E-03 -.189E-03 0.480E+02 0.158E+02 -.103E+03 -.542E+02 -.200E+02 0.102E+03 0.618E+01 0.423E+01 0.129E+01 0.321E-04 0.216E-03 -.727E-03 0.494E+02 -.150E+02 -.147E+03 -.557E+02 0.170E+02 0.144E+03 0.628E+01 -.197E+01 0.347E+01 0.293E-03 -.142E-03 -.189E-03 -.414E+01 -.143E+02 -.364E+02 0.540E+01 0.182E+02 0.307E+02 -.131E+01 -.384E+01 0.562E+01 -.234E-03 -.693E-04 -.758E-03 -.154E+02 0.697E+02 -.166E+03 0.158E+02 -.774E+02 0.164E+03 -.404E+00 0.769E+01 0.148E+01 -.157E-03 0.250E-03 -.172E-03 -.414E+01 -.143E+02 -.364E+02 0.540E+01 0.182E+02 0.307E+02 -.131E+01 -.384E+01 0.562E+01 -.234E-03 -.693E-04 -.758E-03 -.154E+02 0.697E+02 -.166E+03 0.158E+02 -.774E+02 0.164E+03 -.404E+00 0.769E+01 0.148E+01 -.157E-03 0.250E-03 -.172E-03 0.229E+02 -.734E+02 -.183E+03 -.257E+02 0.811E+02 0.182E+03 0.274E+01 -.771E+01 0.119E+01 0.679E-04 0.148E-03 0.112E-03 0.403E+02 0.936E+01 -.662E+00 -.469E+02 -.108E+02 -.380E+01 0.664E+01 0.138E+01 0.443E+01 -.129E-03 -.287E-04 -.113E-02 0.229E+02 -.734E+02 -.183E+03 -.257E+02 0.811E+02 0.182E+03 0.274E+01 -.771E+01 0.119E+01 0.679E-04 0.148E-03 0.112E-03 0.403E+02 0.936E+01 -.662E+00 -.469E+02 -.108E+02 -.380E+01 0.664E+01 0.138E+01 0.443E+01 -.129E-03 -.287E-04 -.113E-02 0.549E+02 0.367E+02 -.239E+03 -.604E+02 -.408E+02 0.243E+03 0.550E+01 0.418E+01 -.480E+01 -.299E-03 -.603E-04 0.704E-03 -.326E+02 0.175E+02 -.919E+01 0.388E+02 -.199E+02 0.521E+01 -.629E+01 0.239E+01 0.394E+01 0.878E-04 -.751E-04 -.129E-02 0.549E+02 0.367E+02 -.239E+03 -.604E+02 -.408E+02 0.243E+03 0.550E+01 0.418E+01 -.480E+01 -.299E-03 -.603E-04 0.704E-03 -.326E+02 0.175E+02 -.919E+01 0.388E+02 -.199E+02 0.521E+01 -.629E+01 0.239E+01 0.394E+01 0.878E-04 -.751E-04 -.129E-02 ----------------------------------------------------------------------------------------------- -.157E+02 0.195E+02 0.194E+03 0.284E-13 0.654E-12 0.525E-12 0.156E+02 -.195E+02 -.194E+03 0.317E-01 -.247E-01 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03249 -0.19103 15.17387 0.055551 0.019491 -0.005269 3.57274 4.75927 15.17387 0.055551 0.019491 -0.005269 6.74230 9.19103 21.23011 0.010314 -0.008242 0.000859 3.13706 4.24074 21.23011 0.010314 -0.008242 0.000859 3.16306 8.16180 18.99435 0.021716 -0.030750 0.059802 4.12803 1.37643 12.86102 -0.010908 0.005030 0.002209 6.76830 3.21151 18.99435 0.021716 -0.030750 0.059802 0.52280 6.32673 12.86102 -0.010908 0.005030 0.002209 0.79347 2.38863 18.87717 -0.002954 0.036871 0.012372 6.65587 7.09647 12.23078 0.024666 -0.049870 0.058112 4.39871 7.33893 18.87717 -0.002954 0.036871 0.012372 3.05064 2.14617 12.23078 0.024666 -0.049870 0.058112 3.11680 8.65773 20.48944 0.002840 -0.002354 0.008690 4.37066 0.06698 12.24930 -0.009984 0.034709 -0.015949 6.72204 3.70743 20.48944 0.002840 -0.002354 0.008690 0.76543 5.01728 12.24930 -0.009984 0.034709 -0.015949 3.19114 9.35231 18.17833 0.008801 0.066195 -0.035968 3.72108 1.09643 14.33824 0.012492 -0.072557 -0.066806 6.79638 4.40202 18.17833 0.008801 0.066195 -0.035968 0.11585 6.04673 14.33824 0.012492 -0.072557 -0.066806 1.98037 7.29992 18.77778 -0.028149 -0.000930 -0.009504 5.38691 2.20304 12.90571 -0.056255 -0.017496 -0.025609 5.58560 2.34963 18.77778 -0.028149 -0.000930 -0.009504 1.78168 7.15333 12.90571 -0.056255 -0.017496 -0.025609 1.27409 0.62145 16.63209 0.013126 -0.046343 0.026357 5.72194 8.68158 14.06462 0.075669 -0.090343 -0.059220 4.87932 5.57174 16.63209 0.013126 -0.046343 0.026357 2.11671 3.73129 14.06462 0.075669 -0.090343 -0.059220 1.90859 4.94060 16.51284 -0.014931 -0.031900 -0.031807 5.05659 4.65938 13.86728 0.030126 0.036335 0.009445 5.51383 -0.00969 16.51284 -0.014931 -0.031900 -0.031807 1.45136 9.60968 13.86728 0.030126 0.036335 0.009445 0.71987 7.83553 16.00565 -0.029776 -0.011843 -0.004115 6.95383 1.89436 14.84019 -0.019684 -0.006611 0.009480 4.32511 2.88523 16.00565 -0.029776 -0.011843 -0.004115 3.34859 6.84465 14.84019 -0.019684 -0.006611 0.009480 1.11817 0.60988 20.77118 -0.028531 -0.040816 0.009181 1.03135 7.81704 21.91039 -0.010549 0.012413 0.011491 4.72340 5.56017 20.77118 -0.028531 -0.040816 0.009181 4.63659 2.86675 21.91039 -0.010549 0.012413 0.011491 1.54797 5.48900 20.55608 0.064976 -0.016984 0.061071 1.62321 3.01559 22.03031 0.006958 -0.018345 -0.028206 5.15320 0.53870 20.55608 0.064976 -0.016984 0.061071 5.22845 7.96589 22.03031 0.006958 -0.018345 -0.028206 2.85113 5.35727 23.05682 0.104012 -0.010585 -0.045615 3.22168 3.39524 19.40198 0.012567 0.025722 -0.014471 6.45637 0.40698 23.05682 0.104012 -0.010585 -0.045615 6.82692 8.34554 19.40198 0.012567 0.025722 -0.014471 1.10180 1.41530 17.16395 -0.060939 0.068438 -0.015283 6.12151 8.01497 13.39887 -0.040166 0.063292 0.033077 4.70704 6.36559 17.16395 -0.060939 0.068438 -0.015283 2.51627 3.06468 13.39887 -0.040166 0.063292 0.033077 1.99782 0.14007 17.08083 -0.027081 -0.022472 -0.003558 5.16285 9.21995 13.40100 0.034134 -0.022436 0.023274 5.60306 5.09037 17.08083 -0.027081 -0.022472 -0.003558 1.55762 4.26965 13.40100 0.034134 -0.022436 0.023274 1.21788 4.65121 15.87489 -0.001119 0.084164 0.018584 5.90313 5.16591 14.00726 -0.030697 -0.034341 0.000615 4.82311 9.60151 15.87489 -0.001119 0.084164 0.018584 2.29789 0.21561 14.00726 -0.030697 -0.034341 0.000615 1.67087 5.87353 16.69199 -0.017323 0.012177 -0.014204 5.22978 3.85812 13.30442 0.008363 0.001664 -0.013906 5.27611 0.92323 16.69199 -0.017323 0.012177 -0.014204 1.62454 8.80841 13.30442 0.008363 0.001664 -0.013906 1.66426 7.88201 15.73454 -0.011237 0.031040 -0.000994 6.34464 1.99773 14.00264 0.053772 0.042503 0.025611 5.26950 2.93171 15.73454 -0.011237 0.031040 -0.000994 2.73941 6.94803 14.00264 0.053772 0.042503 0.025611 0.37452 7.12030 15.32540 -0.005507 0.002063 0.006914 0.59127 2.33422 14.59834 -0.052697 0.021449 -0.027404 3.97976 2.17001 15.32540 -0.005507 0.002063 0.006914 4.19651 7.28452 14.59834 -0.052697 0.021449 -0.027404 0.97247 1.21857 19.97234 0.015145 0.004372 0.000046 0.93490 6.92905 21.47327 -0.000565 0.008182 0.010565 4.57770 6.16886 19.97234 0.015145 0.004372 0.000046 4.54013 1.97875 21.47327 -0.000565 0.008182 0.010565 1.91176 0.05492 20.54383 0.019288 -0.011826 0.012429 1.86724 8.13852 21.45612 -0.024502 -0.009923 0.020345 5.51700 5.00522 20.54383 0.019288 -0.011826 0.012429 5.47248 3.18822 21.45612 -0.024502 -0.009923 0.020345 0.74389 4.93536 20.37574 -0.030678 0.024718 -0.027211 0.78280 3.26858 21.55354 0.013134 -0.031358 -0.026071 4.34913 -0.01493 20.37574 -0.030678 0.024718 -0.027211 4.38803 8.21888 21.55354 0.013134 -0.031358 -0.026071 1.72921 6.05140 19.73492 -0.033008 0.027846 -0.028087 1.66862 2.04751 21.83011 -0.009377 0.028080 -0.015655 5.33444 1.10110 19.73492 -0.033008 0.027846 -0.028087 5.27385 6.99781 21.83011 -0.009377 0.028080 -0.015655 2.50468 6.26251 22.92285 -0.048141 -0.076680 0.075950 2.42136 3.22282 18.85806 -0.019406 -0.015292 -0.000804 6.10992 1.31222 22.92285 -0.048141 -0.076680 0.075950 6.02659 8.17312 18.85806 -0.019406 -0.015292 -0.000804 -1.41046 -0.05435 23.60947 0.044071 0.007032 0.022296 0.41310 8.03814 18.90056 -0.007556 0.016507 -0.003058 2.19477 4.89594 23.60947 0.044071 0.007032 0.022296 4.01833 3.08784 18.90056 -0.007556 0.016507 -0.003058 ----------------------------------------------------------------------------------- total drift: -0.003686 0.002156 0.000010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0072878426 eV energy without entropy= -505.0072878426 energy(sigma->0) = -505.00728784 d Force = 0.2426822E-02[ 0.632E-03, 0.422E-02] d Energy = 0.2495457E-02-0.686E-04 d Force =-0.6053980E+01[-0.605E+01,-0.606E+01] d Ewald =-0.6053941E+01-0.391E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 477( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2011531E-02 (-0.6452127E-01) number of electron 319.9999999 magnetization augmentation part 24.2880784 magnetization free energy = -0.499563422707E+03 energy without entropy= -0.499563422707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 477( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1424443E-02 (-0.1666316E-02) number of electron 319.9999999 magnetization augmentation part 24.2884445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 0.9494 free energy = -0.499564847149E+03 energy without entropy= -0.499564847149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 477( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1261148E-03 (-0.4133107E-04) number of electron 319.9999999 magnetization augmentation part 24.2884948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 0.9386 1.7776 free energy = -0.499564721035E+03 energy without entropy= -0.499564721035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 477( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2038282E-04 (-0.2532062E-04) number of electron 319.9999999 magnetization augmentation part 24.2883079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.0956 0.9707 0.9707 free energy = -0.499564700652E+03 energy without entropy= -0.499564700652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 477( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9843134E-06 (-0.4465711E-05) number of electron 319.9999999 magnetization augmentation part 24.2883079 magnetization free energy = -0.499564699668E+03 energy without entropy= -0.499564699668E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6508 2 -41.6508 3 -44.7545 4 -44.7545 5-100.1178 6 -96.4943 7-100.1178 8 -96.4943 9 -79.8795 10 -75.9988 11 -79.8795 12 -75.9988 13 -80.2289 14 -76.0000 15 -80.2289 16 -76.0000 17 -79.4499 18 -76.4540 19 -79.4499 20 -76.4540 21 -79.8223 22 -76.3481 23 -79.8223 24 -76.3481 25 -78.4711 26 -76.9394 27 -78.4711 28 -76.9394 29 -78.5471 30 -76.8715 31 -78.5471 32 -76.8715 33 -77.5805 34 -77.3825 35 -77.5805 36 -77.3825 37 -80.8054 38 -80.7139 39 -80.8054 40 -80.7139 41 -80.7184 42 -80.7374 43 -80.7184 44 -80.7374 45 -81.3731 46 -79.9832 47 -81.3731 48 -79.9832 49 -42.4724 50 -39.8292 51 -42.4724 52 -39.8292 53 -42.2138 54 -39.8026 55 -42.2138 56 -39.8026 57 -42.0828 58 -40.2070 59 -42.0828 60 -40.2070 61 -42.2730 62 -40.1478 63 -42.2730 64 -40.1478 65 -41.5382 66 -39.8878 67 -41.5382 68 -39.8878 69 -40.0829 70 -41.0922 71 -40.0829 72 -41.0922 73 -43.6586 74 -44.2030 75 -43.6586 76 -44.2030 77 -44.2282 78 -44.0343 79 -44.2282 80 -44.0343 81 -44.1738 82 -44.1165 83 -44.1738 84 -44.1165 85 -43.5722 86 -44.2534 87 -43.5722 88 -44.2534 89 -45.0951 90 -43.4266 91 -45.0951 92 -43.4266 93 -45.1797 94 -43.2646 95 -45.1797 96 -43.2646 E-fermi : -2.0963 XC(G=0): -4.2032 alpha+bet : -3.1374 Fermi energy: -2.0962505937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5848 2.00000 2 -28.5663 2.00000 3 -26.1007 2.00000 4 -26.0728 2.00000 5 -25.7218 2.00000 6 -25.6445 2.00000 7 -25.5502 2.00000 8 -25.4956 2.00000 9 -25.4790 2.00000 10 -25.2621 2.00000 11 -25.1311 2.00000 12 -25.0961 2.00000 13 -24.9588 2.00000 14 -24.9342 2.00000 15 -24.6849 2.00000 16 -24.6790 2.00000 17 -24.4398 2.00000 18 -24.4211 2.00000 19 -24.4106 2.00000 20 -24.3786 2.00000 21 -24.1739 2.00000 22 -24.0846 2.00000 23 -23.3094 2.00000 24 -23.2836 2.00000 25 -23.2009 2.00000 26 -23.1994 2.00000 27 -22.2720 2.00000 28 -22.2635 2.00000 29 -21.9567 2.00000 30 -21.9556 2.00000 31 -21.6848 2.00000 32 -21.5749 2.00000 33 -21.4925 2.00000 34 -21.4564 2.00000 35 -20.9028 2.00000 36 -20.7177 2.00000 37 -20.7055 2.00000 38 -20.6263 2.00000 39 -20.5217 2.00000 40 -20.4752 2.00000 41 -14.8785 2.00000 42 -14.5138 2.00000 43 -13.9860 2.00000 44 -13.8807 2.00000 45 -13.8147 2.00000 46 -13.7727 2.00000 47 -13.5405 2.00000 48 -13.2487 2.00000 49 -12.9612 2.00000 50 -12.8902 2.00000 51 -12.8511 2.00000 52 -12.8433 2.00000 53 -12.6551 2.00000 54 -12.6438 2.00000 55 -12.0204 2.00000 56 -11.8872 2.00000 57 -11.8432 2.00000 58 -11.6705 2.00000 59 -11.6386 2.00000 60 -11.2619 2.00000 61 -11.2134 2.00000 62 -11.1320 2.00000 63 -11.1162 2.00000 64 -11.0375 2.00000 65 -10.9535 2.00000 66 -10.9237 2.00000 67 -10.7712 2.00000 68 -10.6679 2.00000 69 -10.5369 2.00000 70 -10.5254 2.00000 71 -10.3761 2.00000 72 -10.3560 2.00000 73 -10.2839 2.00000 74 -10.2479 2.00000 75 -10.2121 2.00000 76 -10.0448 2.00000 77 -9.9971 2.00000 78 -9.8777 2.00000 79 -9.8364 2.00000 80 -9.8295 2.00000 81 -9.7710 2.00000 82 -9.6811 2.00000 83 -9.5250 2.00000 84 -9.3972 2.00000 85 -9.0910 2.00000 86 -8.9564 2.00000 87 -8.8671 2.00000 88 -8.6611 2.00000 89 -8.5736 2.00000 90 -8.5355 2.00000 91 -8.4740 2.00000 92 -8.4694 2.00000 93 -8.3944 2.00000 94 -8.3760 2.00000 95 -8.3328 2.00000 96 -8.2492 2.00000 97 -8.2454 2.00000 98 -8.1344 2.00000 99 -8.0252 2.00000 100 -8.0204 2.00000 101 -8.0141 2.00000 102 -7.9602 2.00000 103 -7.9393 2.00000 104 -7.9001 2.00000 105 -7.8711 2.00000 106 -7.8701 2.00000 107 -7.7956 2.00000 108 -7.7821 2.00000 109 -7.7334 2.00000 110 -7.6944 2.00000 111 -7.6115 2.00000 112 -7.5907 2.00000 113 -7.5458 2.00000 114 -7.4952 2.00000 115 -7.4261 2.00000 116 -7.2507 2.00000 117 -7.1348 2.00000 118 -6.9742 2.00000 119 -6.9450 2.00000 120 -6.8023 2.00000 121 -6.7948 2.00000 122 -6.7518 2.00000 123 -6.7128 2.00000 124 -6.6688 2.00000 125 -6.4525 2.00000 126 -6.4403 2.00000 127 -6.3152 2.00000 128 -6.2836 2.00000 129 -6.2483 2.00000 130 -6.2291 2.00000 131 -6.0787 2.00000 132 -6.0290 2.00000 133 -5.5088 2.00000 134 -5.4382 2.00000 135 -5.3339 2.00000 136 -5.2396 2.00000 137 -5.2353 2.00000 138 -5.1336 2.00000 139 -5.0391 2.00000 140 -4.8028 2.00000 141 -4.7294 2.00000 142 -4.6894 2.00000 143 -4.5531 2.00000 144 -4.5397 2.00000 145 -4.4122 2.00000 146 -4.4053 2.00000 147 -4.2391 2.00000 148 -4.2356 2.00000 149 -4.2081 2.00000 150 -4.1486 2.00000 151 -4.0761 2.00000 152 -4.0664 2.00000 153 -3.7431 2.00000 154 -3.6623 2.00000 155 -2.7772 2.00000 156 -2.7453 2.00000 157 -2.6776 2.00000 158 -2.5694 2.00000 159 -2.4313 2.00000 160 -2.4156 2.00000 161 -1.3147 0.00000 162 0.0582 0.00000 163 0.2266 0.00000 164 0.6065 0.00000 165 1.2024 0.00000 166 1.4506 0.00000 167 1.9044 0.00000 168 1.9142 0.00000 169 2.0013 0.00000 170 2.1036 0.00000 171 2.1473 0.00000 172 2.3618 0.00000 173 2.4900 0.00000 174 2.5403 0.00000 175 2.6484 0.00000 176 2.8111 0.00000 177 2.9019 0.00000 178 2.9116 0.00000 179 2.9839 0.00000 180 3.1056 0.00000 181 3.1438 0.00000 182 3.2391 0.00000 183 3.3005 0.00000 184 3.3637 0.00000 185 3.4281 0.00000 186 3.5789 0.00000 187 3.6404 0.00000 188 3.7995 0.00000 189 3.8657 0.00000 190 3.9079 0.00000 191 3.9607 0.00000 192 4.0543 0.00000 193 4.0990 0.00000 194 4.1621 0.00000 195 4.2444 0.00000 196 4.2774 0.00000 197 4.3121 0.00000 198 4.4771 0.00000 199 4.5134 0.00000 200 4.6116 0.00000 201 4.8783 0.00000 202 4.9588 0.00000 203 5.0882 0.00000 204 5.1159 0.00000 205 5.1508 0.00000 206 5.1713 0.00000 207 5.2670 0.00000 208 5.3063 0.00000 209 5.3759 0.00000 210 5.3892 0.00000 211 5.4166 0.00000 212 5.4835 0.00000 213 5.4995 0.00000 214 5.5304 0.00000 215 5.6270 0.00000 216 5.6606 0.00000 217 5.6717 0.00000 218 5.7748 0.00000 219 5.7813 0.00000 220 5.8057 0.00000 221 5.8267 0.00000 222 5.9045 0.00000 223 6.0361 0.00000 224 6.0653 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5782 2.00000 2 -28.5689 2.00000 3 -26.0921 2.00000 4 -26.0779 2.00000 5 -25.7114 2.00000 6 -25.6763 2.00000 7 -25.5287 2.00000 8 -25.4948 2.00000 9 -25.4433 2.00000 10 -25.3275 2.00000 11 -25.1312 2.00000 12 -25.1130 2.00000 13 -24.9520 2.00000 14 -24.9397 2.00000 15 -24.7322 2.00000 16 -24.7214 2.00000 17 -24.4927 2.00000 18 -24.4753 2.00000 19 -24.2812 2.00000 20 -24.2649 2.00000 21 -24.1541 2.00000 22 -24.0928 2.00000 23 -23.3036 2.00000 24 -23.2906 2.00000 25 -23.2010 2.00000 26 -23.2002 2.00000 27 -22.2669 2.00000 28 -22.2629 2.00000 29 -21.9847 2.00000 30 -21.9817 2.00000 31 -21.6470 2.00000 32 -21.5554 2.00000 33 -21.5123 2.00000 34 -21.4509 2.00000 35 -20.8435 2.00000 36 -20.7497 2.00000 37 -20.6906 2.00000 38 -20.6505 2.00000 39 -20.5158 2.00000 40 -20.4945 2.00000 41 -14.8460 2.00000 42 -14.6788 2.00000 43 -13.9774 2.00000 44 -13.9147 2.00000 45 -13.8166 2.00000 46 -13.7927 2.00000 47 -13.4076 2.00000 48 -13.2910 2.00000 49 -13.1356 2.00000 50 -13.1312 2.00000 51 -12.8505 2.00000 52 -12.8267 2.00000 53 -12.5825 2.00000 54 -12.5242 2.00000 55 -11.9610 2.00000 56 -11.9477 2.00000 57 -11.6330 2.00000 58 -11.5452 2.00000 59 -11.5298 2.00000 60 -11.3206 2.00000 61 -11.1737 2.00000 62 -11.1353 2.00000 63 -11.1328 2.00000 64 -11.0758 2.00000 65 -10.9314 2.00000 66 -10.9287 2.00000 67 -10.7973 2.00000 68 -10.6697 2.00000 69 -10.4814 2.00000 70 -10.4724 2.00000 71 -10.3074 2.00000 72 -10.2884 2.00000 73 -10.2349 2.00000 74 -10.2071 2.00000 75 -10.1746 2.00000 76 -10.1115 2.00000 77 -10.0656 2.00000 78 -9.9877 2.00000 79 -9.8359 2.00000 80 -9.7763 2.00000 81 -9.7595 2.00000 82 -9.6616 2.00000 83 -9.4833 2.00000 84 -9.4388 2.00000 85 -9.0985 2.00000 86 -9.0184 2.00000 87 -8.8277 2.00000 88 -8.7051 2.00000 89 -8.6180 2.00000 90 -8.5572 2.00000 91 -8.4563 2.00000 92 -8.3866 2.00000 93 -8.3755 2.00000 94 -8.3396 2.00000 95 -8.2768 2.00000 96 -8.2455 2.00000 97 -8.1761 2.00000 98 -8.1396 2.00000 99 -8.1227 2.00000 100 -8.0680 2.00000 101 -8.0562 2.00000 102 -8.0123 2.00000 103 -8.0004 2.00000 104 -7.9724 2.00000 105 -7.8967 2.00000 106 -7.8201 2.00000 107 -7.8023 2.00000 108 -7.7268 2.00000 109 -7.7016 2.00000 110 -7.6670 2.00000 111 -7.6252 2.00000 112 -7.6074 2.00000 113 -7.5515 2.00000 114 -7.5470 2.00000 115 -7.4752 2.00000 116 -7.4538 2.00000 117 -7.0380 2.00000 118 -7.0063 2.00000 119 -6.8777 2.00000 120 -6.8113 2.00000 121 -6.7910 2.00000 122 -6.7627 2.00000 123 -6.6464 2.00000 124 -6.6006 2.00000 125 -6.4517 2.00000 126 -6.4502 2.00000 127 -6.3774 2.00000 128 -6.3225 2.00000 129 -6.2491 2.00000 130 -6.2272 2.00000 131 -6.1379 2.00000 132 -6.1173 2.00000 133 -5.5257 2.00000 134 -5.4802 2.00000 135 -5.3187 2.00000 136 -5.2516 2.00000 137 -5.1662 2.00000 138 -5.1226 2.00000 139 -4.9732 2.00000 140 -4.8649 2.00000 141 -4.7247 2.00000 142 -4.7171 2.00000 143 -4.5702 2.00000 144 -4.5679 2.00000 145 -4.4369 2.00000 146 -4.4339 2.00000 147 -4.2702 2.00000 148 -4.2602 2.00000 149 -4.1756 2.00000 150 -4.1140 2.00000 151 -4.0644 2.00000 152 -4.0440 2.00000 153 -3.7181 2.00000 154 -3.6749 2.00000 155 -2.7637 2.00000 156 -2.7494 2.00000 157 -2.6497 2.00000 158 -2.5947 2.00000 159 -2.4328 2.00000 160 -2.4234 2.00000 161 -0.9174 0.00000 162 -0.0911 0.00000 163 0.5609 0.00000 164 0.6610 0.00000 165 0.9658 0.00000 166 1.4174 0.00000 167 1.6518 0.00000 168 1.7478 0.00000 169 1.9244 0.00000 170 2.1775 0.00000 171 2.2389 0.00000 172 2.4120 0.00000 173 2.5462 0.00000 174 2.6065 0.00000 175 2.6343 0.00000 176 2.7196 0.00000 177 2.8614 0.00000 178 2.9861 0.00000 179 3.0801 0.00000 180 3.1273 0.00000 181 3.1574 0.00000 182 3.1948 0.00000 183 3.3587 0.00000 184 3.4204 0.00000 185 3.4438 0.00000 186 3.5770 0.00000 187 3.6039 0.00000 188 3.6479 0.00000 189 3.7713 0.00000 190 3.9042 0.00000 191 4.0926 0.00000 192 4.1563 0.00000 193 4.2375 0.00000 194 4.3090 0.00000 195 4.3331 0.00000 196 4.4447 0.00000 197 4.4850 0.00000 198 4.5137 0.00000 199 4.6049 0.00000 200 4.6772 0.00000 201 4.7087 0.00000 202 4.8635 0.00000 203 4.9096 0.00000 204 4.9950 0.00000 205 4.9972 0.00000 206 5.1732 0.00000 207 5.1917 0.00000 208 5.2411 0.00000 209 5.2658 0.00000 210 5.3224 0.00000 211 5.3401 0.00000 212 5.4032 0.00000 213 5.5001 0.00000 214 5.5891 0.00000 215 5.6480 0.00000 216 5.6632 0.00000 217 5.7456 0.00000 218 5.7962 0.00000 219 5.8098 0.00000 220 5.8720 0.00000 221 5.9186 0.00000 222 5.9358 0.00000 223 5.9830 0.00000 224 6.0411 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5756 2.00000 2 -28.5756 2.00000 3 -26.0857 2.00000 4 -26.0857 2.00000 5 -25.6834 2.00000 6 -25.6834 2.00000 7 -25.5755 2.00000 8 -25.5755 2.00000 9 -25.2838 2.00000 10 -25.2838 2.00000 11 -25.1540 2.00000 12 -25.1540 2.00000 13 -24.9466 2.00000 14 -24.9466 2.00000 15 -24.6807 2.00000 16 -24.6807 2.00000 17 -24.4286 2.00000 18 -24.4286 2.00000 19 -24.3944 2.00000 20 -24.3944 2.00000 21 -24.1268 2.00000 22 -24.1268 2.00000 23 -23.2965 2.00000 24 -23.2965 2.00000 25 -23.2007 2.00000 26 -23.2007 2.00000 27 -22.2675 2.00000 28 -22.2675 2.00000 29 -21.9563 2.00000 30 -21.9563 2.00000 31 -21.6000 2.00000 32 -21.6000 2.00000 33 -21.5187 2.00000 34 -21.5187 2.00000 35 -20.7980 2.00000 36 -20.7980 2.00000 37 -20.6615 2.00000 38 -20.6615 2.00000 39 -20.5005 2.00000 40 -20.5005 2.00000 41 -14.7433 2.00000 42 -14.7433 2.00000 43 -13.8803 2.00000 44 -13.8803 2.00000 45 -13.6864 2.00000 46 -13.6864 2.00000 47 -13.5214 2.00000 48 -13.5214 2.00000 49 -12.9356 2.00000 50 -12.9356 2.00000 51 -12.8208 2.00000 52 -12.8208 2.00000 53 -12.6996 2.00000 54 -12.6996 2.00000 55 -11.9100 2.00000 56 -11.9100 2.00000 57 -11.7155 2.00000 58 -11.7155 2.00000 59 -11.4992 2.00000 60 -11.4992 2.00000 61 -11.1559 2.00000 62 -11.1559 2.00000 63 -11.0990 2.00000 64 -11.0990 2.00000 65 -10.9173 2.00000 66 -10.9173 2.00000 67 -10.7836 2.00000 68 -10.7836 2.00000 69 -10.5009 2.00000 70 -10.5009 2.00000 71 -10.3616 2.00000 72 -10.3616 2.00000 73 -10.2494 2.00000 74 -10.2494 2.00000 75 -10.1428 2.00000 76 -10.1428 2.00000 77 -9.8527 2.00000 78 -9.8527 2.00000 79 -9.8397 2.00000 80 -9.8397 2.00000 81 -9.8142 2.00000 82 -9.8142 2.00000 83 -9.3967 2.00000 84 -9.3967 2.00000 85 -9.1191 2.00000 86 -9.1191 2.00000 87 -8.7090 2.00000 88 -8.7090 2.00000 89 -8.5532 2.00000 90 -8.5532 2.00000 91 -8.4461 2.00000 92 -8.4461 2.00000 93 -8.3587 2.00000 94 -8.3587 2.00000 95 -8.2780 2.00000 96 -8.2780 2.00000 97 -8.1480 2.00000 98 -8.1480 2.00000 99 -8.0287 2.00000 100 -8.0287 2.00000 101 -8.0183 2.00000 102 -8.0183 2.00000 103 -7.9215 2.00000 104 -7.9215 2.00000 105 -7.8664 2.00000 106 -7.8664 2.00000 107 -7.7939 2.00000 108 -7.7939 2.00000 109 -7.7401 2.00000 110 -7.7401 2.00000 111 -7.5889 2.00000 112 -7.5889 2.00000 113 -7.5402 2.00000 114 -7.5402 2.00000 115 -7.4297 2.00000 116 -7.4297 2.00000 117 -7.0692 2.00000 118 -7.0692 2.00000 119 -6.8937 2.00000 120 -6.8937 2.00000 121 -6.7684 2.00000 122 -6.7684 2.00000 123 -6.6007 2.00000 124 -6.6007 2.00000 125 -6.4116 2.00000 126 -6.4116 2.00000 127 -6.3219 2.00000 128 -6.3219 2.00000 129 -6.2509 2.00000 130 -6.2509 2.00000 131 -6.0621 2.00000 132 -6.0621 2.00000 133 -5.4615 2.00000 134 -5.4615 2.00000 135 -5.2902 2.00000 136 -5.2902 2.00000 137 -5.1824 2.00000 138 -5.1824 2.00000 139 -4.9295 2.00000 140 -4.9295 2.00000 141 -4.6698 2.00000 142 -4.6698 2.00000 143 -4.5725 2.00000 144 -4.5725 2.00000 145 -4.4042 2.00000 146 -4.4042 2.00000 147 -4.2655 2.00000 148 -4.2655 2.00000 149 -4.1444 2.00000 150 -4.1444 2.00000 151 -4.0926 2.00000 152 -4.0926 2.00000 153 -3.7046 2.00000 154 -3.7046 2.00000 155 -2.7565 2.00000 156 -2.7565 2.00000 157 -2.6235 2.00000 158 -2.6235 2.00000 159 -2.4299 2.00000 160 -2.4299 2.00000 161 -0.8403 0.00000 162 -0.8403 0.00000 163 0.6254 0.00000 164 0.6254 0.00000 165 1.4951 0.00000 166 1.4951 0.00000 167 1.6927 0.00000 168 1.6927 0.00000 169 2.0435 0.00000 170 2.0435 0.00000 171 2.3253 0.00000 172 2.3253 0.00000 173 2.6403 0.00000 174 2.6403 0.00000 175 2.6840 0.00000 176 2.6840 0.00000 177 2.8964 0.00000 178 2.8964 0.00000 179 3.0357 0.00000 180 3.0357 0.00000 181 3.1353 0.00000 182 3.1353 0.00000 183 3.3469 0.00000 184 3.3469 0.00000 185 3.4775 0.00000 186 3.4775 0.00000 187 3.6259 0.00000 188 3.6259 0.00000 189 3.8480 0.00000 190 3.8480 0.00000 191 4.0110 0.00000 192 4.0110 0.00000 193 4.3399 0.00000 194 4.3399 0.00000 195 4.3946 0.00000 196 4.3946 0.00000 197 4.4816 0.00000 198 4.4816 0.00000 199 4.6175 0.00000 200 4.6175 0.00000 201 4.8130 0.00000 202 4.8130 0.00000 203 4.9216 0.00000 204 4.9216 0.00000 205 4.9890 0.00000 206 4.9890 0.00000 207 5.2113 0.00000 208 5.2113 0.00000 209 5.3626 0.00000 210 5.3626 0.00000 211 5.4498 0.00000 212 5.4498 0.00000 213 5.4859 0.00000 214 5.4859 0.00000 215 5.6453 0.00000 216 5.6453 0.00000 217 5.7644 0.00000 218 5.7644 0.00000 219 5.9253 0.00000 220 5.9253 0.00000 221 5.9936 0.00000 222 5.9936 0.00000 223 6.0604 0.00000 224 6.0604 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5742 2.00000 2 -28.5728 2.00000 3 -26.0847 2.00000 4 -26.0824 2.00000 5 -25.6860 2.00000 6 -25.6707 2.00000 7 -25.6002 2.00000 8 -25.5795 2.00000 9 -25.2760 2.00000 10 -25.2620 2.00000 11 -25.1955 2.00000 12 -25.1517 2.00000 13 -24.9492 2.00000 14 -24.9425 2.00000 15 -24.7476 2.00000 16 -24.7273 2.00000 17 -24.4925 2.00000 18 -24.4681 2.00000 19 -24.2755 2.00000 20 -24.2697 2.00000 21 -24.1217 2.00000 22 -24.1198 2.00000 23 -23.3013 2.00000 24 -23.2918 2.00000 25 -23.2032 2.00000 26 -23.1995 2.00000 27 -22.2691 2.00000 28 -22.2611 2.00000 29 -21.9960 2.00000 30 -21.9740 2.00000 31 -21.6573 2.00000 32 -21.5451 2.00000 33 -21.4836 2.00000 34 -21.4618 2.00000 35 -20.8807 2.00000 36 -20.7573 2.00000 37 -20.6724 2.00000 38 -20.6370 2.00000 39 -20.5244 2.00000 40 -20.4862 2.00000 41 -14.7866 2.00000 42 -14.7742 2.00000 43 -13.9035 2.00000 44 -13.8884 2.00000 45 -13.7674 2.00000 46 -13.7618 2.00000 47 -13.4731 2.00000 48 -13.4253 2.00000 49 -13.1395 2.00000 50 -13.1034 2.00000 51 -12.8638 2.00000 52 -12.8373 2.00000 53 -12.5842 2.00000 54 -12.5318 2.00000 55 -11.8820 2.00000 56 -11.7869 2.00000 57 -11.7200 2.00000 58 -11.6810 2.00000 59 -11.4836 2.00000 60 -11.3193 2.00000 61 -11.1856 2.00000 62 -11.1337 2.00000 63 -11.1321 2.00000 64 -11.0790 2.00000 65 -10.9265 2.00000 66 -10.9107 2.00000 67 -10.8173 2.00000 68 -10.6999 2.00000 69 -10.5319 2.00000 70 -10.3605 2.00000 71 -10.3429 2.00000 72 -10.2358 2.00000 73 -10.2111 2.00000 74 -10.1930 2.00000 75 -10.1730 2.00000 76 -10.1608 2.00000 77 -10.0155 2.00000 78 -9.9903 2.00000 79 -9.8347 2.00000 80 -9.7817 2.00000 81 -9.7566 2.00000 82 -9.7516 2.00000 83 -9.4655 2.00000 84 -9.3644 2.00000 85 -9.1928 2.00000 86 -9.0537 2.00000 87 -8.7530 2.00000 88 -8.7490 2.00000 89 -8.6492 2.00000 90 -8.5909 2.00000 91 -8.4253 2.00000 92 -8.4148 2.00000 93 -8.3505 2.00000 94 -8.3464 2.00000 95 -8.2653 2.00000 96 -8.2560 2.00000 97 -8.1674 2.00000 98 -8.1527 2.00000 99 -8.1189 2.00000 100 -8.1049 2.00000 101 -8.0903 2.00000 102 -7.9957 2.00000 103 -7.9883 2.00000 104 -7.8724 2.00000 105 -7.8686 2.00000 106 -7.8172 2.00000 107 -7.8011 2.00000 108 -7.7262 2.00000 109 -7.7070 2.00000 110 -7.6662 2.00000 111 -7.6302 2.00000 112 -7.6287 2.00000 113 -7.5622 2.00000 114 -7.5248 2.00000 115 -7.4547 2.00000 116 -7.3203 2.00000 117 -7.1030 2.00000 118 -7.0082 2.00000 119 -6.9958 2.00000 120 -6.8219 2.00000 121 -6.7953 2.00000 122 -6.7653 2.00000 123 -6.6443 2.00000 124 -6.5194 2.00000 125 -6.4693 2.00000 126 -6.4232 2.00000 127 -6.4037 2.00000 128 -6.3648 2.00000 129 -6.2443 2.00000 130 -6.2292 2.00000 131 -6.1282 2.00000 132 -6.1155 2.00000 133 -5.5545 2.00000 134 -5.4595 2.00000 135 -5.3231 2.00000 136 -5.2301 2.00000 137 -5.1510 2.00000 138 -5.1442 2.00000 139 -4.9837 2.00000 140 -4.8724 2.00000 141 -4.7052 2.00000 142 -4.6997 2.00000 143 -4.6028 2.00000 144 -4.5830 2.00000 145 -4.5014 2.00000 146 -4.3708 2.00000 147 -4.2309 2.00000 148 -4.2267 2.00000 149 -4.1603 2.00000 150 -4.1579 2.00000 151 -4.1276 2.00000 152 -4.0089 2.00000 153 -3.7185 2.00000 154 -3.6713 2.00000 155 -2.7580 2.00000 156 -2.7547 2.00000 157 -2.6689 2.00000 158 -2.5721 2.00000 159 -2.4434 2.00000 160 -2.4091 2.00000 161 -0.5497 0.00000 162 -0.5047 0.00000 163 0.4259 0.00000 164 0.5716 0.00000 165 1.1317 0.00000 166 1.1857 0.00000 167 1.7817 0.00000 168 1.9428 0.00000 169 2.0727 0.00000 170 2.1394 0.00000 171 2.2468 0.00000 172 2.4018 0.00000 173 2.5438 0.00000 174 2.5754 0.00000 175 2.7724 0.00000 176 2.8027 0.00000 177 2.9136 0.00000 178 2.9674 0.00000 179 3.0972 0.00000 180 3.1450 0.00000 181 3.2059 0.00000 182 3.2253 0.00000 183 3.3823 0.00000 184 3.3987 0.00000 185 3.4728 0.00000 186 3.5964 0.00000 187 3.6014 0.00000 188 3.6899 0.00000 189 3.7369 0.00000 190 3.7850 0.00000 191 3.9701 0.00000 192 4.0301 0.00000 193 4.1753 0.00000 194 4.2119 0.00000 195 4.3139 0.00000 196 4.4093 0.00000 197 4.5451 0.00000 198 4.5662 0.00000 199 4.6973 0.00000 200 4.7071 0.00000 201 4.8198 0.00000 202 4.8288 0.00000 203 4.8628 0.00000 204 4.8927 0.00000 205 4.9777 0.00000 206 5.0850 0.00000 207 5.0952 0.00000 208 5.1664 0.00000 209 5.2572 0.00000 210 5.3686 0.00000 211 5.4125 0.00000 212 5.4557 0.00000 213 5.5278 0.00000 214 5.5425 0.00000 215 5.5870 0.00000 216 5.6005 0.00000 217 5.6667 0.00000 218 5.7278 0.00000 219 5.7641 0.00000 220 5.8076 0.00000 221 5.8090 0.00000 222 5.9034 0.00000 223 5.9285 0.00000 224 5.9971 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.976 -0.001 0.009 -0.009 -0.001 0.019 -0.018 -0.000 -0.001 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.346 0.001 -0.002 -0.009 -0.001 0.001 6.909 -0.001 0.001 10.345 -0.000 -0.001 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.346 0.001 -0.002 14.569 0.003 -0.005 -0.018 -0.001 0.001 10.345 -0.002 0.003 14.567 -0.001 -0.001 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.001 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.002 0.001 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.000 -0.034 0.025 -0.000 0.004 -0.004 0.003 0.013 -0.010 -0.021 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.005 -0.012 -0.034 0.001 0.007 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.025 -0.002 0.001 -0.013 0.114 -0.000 0.002 -0.012 -0.008 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.008 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.005 0.013 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.010 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.021 0.001 -0.005 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288130 Edisp (eV): -5.44651 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81835.93223 82341.01465-88928.75938 -370.38387 228.66144 503.06800 Hartree 86575.57059 86961.49641-81068.52397 -237.75397 89.89290 303.36028 E(xc) -1471.35157 -1470.66911 -1473.82067 -0.60748 0.67683 1.48122 Local ************************165634.43185 595.02124 -275.41686 -772.36608 n-local -841.89892 -835.04695 -859.54317 -1.99552 -2.82582 1.34229 augment 207.55506 208.29632 219.84979 0.77646 -2.93768 -1.96653 Kinetic 6078.05022 6077.06288 6268.06364 13.35507 -38.50091 -33.93755 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82041 -6.82903 -5.91795 0.14525 -0.13789 0.05040 ------------------------------------------------------------------------------------- Total 5.02961 2.56681 -1.48122 -1.44283 -0.58799 1.03203 in kB 4.34157 2.21568 -1.27859 -1.24545 -0.50756 0.89085 external pressure = 1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.505E+01 -.166E+01 0.151E+03 -.410E+01 0.171E+01 -.152E+03 -.920E+00 -.347E-01 0.114E+01 0.266E-03 0.814E-04 -.608E-05 0.505E+01 -.166E+01 0.151E+03 -.410E+01 0.171E+01 -.152E+03 -.920E+00 -.347E-01 0.114E+01 0.266E-03 0.814E-04 -.608E-05 -.594E+01 0.170E+01 -.290E+03 0.575E+01 -.220E+01 0.289E+03 0.222E+00 0.490E+00 0.112E+01 0.169E-03 0.147E-03 0.229E-03 -.594E+01 0.170E+01 -.290E+03 0.575E+01 -.220E+01 0.289E+03 0.222E+00 0.490E+00 0.112E+01 0.169E-03 0.147E-03 0.229E-03 -.315E+01 -.157E+01 -.298E+03 0.268E+01 0.336E+01 0.292E+03 0.450E+00 -.176E+01 0.595E+01 0.548E-03 -.721E-03 -.856E-03 -.350E+01 0.532E+01 0.995E+03 0.187E+01 -.625E+01 -.999E+03 0.165E+01 0.892E+00 0.418E+01 -.111E-02 0.115E-02 0.109E-02 -.315E+01 -.157E+01 -.298E+03 0.268E+01 0.336E+01 0.292E+03 0.450E+00 -.176E+01 0.595E+01 0.548E-03 -.721E-03 -.856E-03 -.350E+01 0.532E+01 0.995E+03 0.187E+01 -.625E+01 -.999E+03 0.165E+01 0.892E+00 0.418E+01 -.111E-02 0.115E-02 0.109E-02 -.190E+03 0.122E+03 -.225E+03 0.226E+03 -.144E+03 0.218E+03 -.361E+02 0.227E+02 0.742E+01 0.272E-03 0.617E-03 -.698E-03 0.207E+03 -.115E+03 0.123E+04 -.242E+03 0.137E+03 -.126E+04 0.350E+02 -.224E+02 0.273E+02 0.177E-02 -.342E-02 0.191E-02 -.190E+03 0.122E+03 -.225E+03 0.226E+03 -.144E+03 0.218E+03 -.361E+02 0.227E+02 0.742E+01 0.272E-03 0.617E-03 -.698E-03 0.207E+03 -.115E+03 0.123E+04 -.242E+03 0.137E+03 -.126E+04 0.350E+02 -.224E+02 0.273E+02 0.177E-02 -.342E-02 0.191E-02 0.921E+01 -.826E+02 -.881E+03 -.999E+01 0.926E+02 0.911E+03 0.787E+00 -.100E+02 -.303E+02 0.143E-04 0.930E-04 0.752E-03 -.264E+02 0.235E+03 0.122E+04 0.317E+02 -.277E+03 -.125E+04 -.532E+01 0.418E+02 0.265E+02 0.109E-02 0.810E-03 0.237E-02 0.921E+01 -.826E+02 -.881E+03 -.999E+01 0.926E+02 0.911E+03 0.787E+00 -.100E+02 -.303E+02 0.143E-04 0.930E-04 0.752E-03 -.264E+02 0.235E+03 0.122E+04 0.317E+02 -.277E+03 -.125E+04 -.532E+01 0.418E+02 0.265E+02 0.109E-02 0.810E-03 0.237E-02 -.201E+02 -.212E+03 0.759E+01 0.241E+02 0.254E+03 -.367E+02 -.404E+01 -.420E+02 0.292E+02 0.122E-03 0.334E-02 -.324E-02 0.828E+02 0.756E+02 0.446E+03 -.923E+02 -.863E+02 -.414E+03 0.947E+01 0.106E+02 -.318E+02 -.313E-03 -.154E-02 -.143E-02 -.201E+02 -.212E+03 0.759E+01 0.241E+02 0.254E+03 -.367E+02 -.404E+01 -.420E+02 0.292E+02 0.122E-03 0.334E-02 -.324E-02 0.828E+02 0.756E+02 0.446E+03 -.923E+02 -.863E+02 -.414E+03 0.947E+01 0.106E+02 -.318E+02 -.313E-03 -.154E-02 -.143E-02 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.251E+02 0.129E+02 -.182E-02 -.669E-03 -.232E-02 -.227E+03 -.119E+03 0.104E+04 0.260E+03 0.141E+03 -.105E+04 -.334E+02 -.222E+02 0.782E+01 -.884E-03 -.138E-02 0.115E-02 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.251E+02 0.129E+02 -.182E-02 -.669E-03 -.232E-02 -.227E+03 -.119E+03 0.104E+04 0.260E+03 0.141E+03 -.105E+04 -.334E+02 -.222E+02 0.782E+01 -.884E-03 -.138E-02 0.115E-02 -.262E+01 -.181E+02 0.185E+03 -.132E+02 0.809E+01 -.218E+03 0.158E+02 0.100E+02 0.337E+02 0.578E-04 -.262E-02 -.149E-02 0.203E+02 0.161E+02 0.647E+03 -.205E+02 -.162E+02 -.616E+03 0.177E+00 0.538E-01 -.311E+02 0.357E-02 -.197E-02 -.201E-02 -.262E+01 -.181E+02 0.185E+03 -.132E+02 0.809E+01 -.218E+03 0.158E+02 0.100E+02 0.337E+02 0.578E-04 -.262E-02 -.149E-02 0.203E+02 0.161E+02 0.647E+03 -.205E+02 -.162E+02 -.616E+03 0.177E+00 0.538E-01 -.311E+02 0.357E-02 -.197E-02 -.201E-02 -.273E+02 0.594E+02 0.119E+03 0.558E+02 -.833E+02 -.100E+03 -.284E+02 0.239E+02 -.195E+02 -.109E-02 -.151E-02 -.352E-02 0.518E+02 -.484E+02 0.787E+03 -.787E+02 0.587E+02 -.781E+03 0.269E+02 -.103E+02 -.619E+01 0.136E-02 0.271E-02 0.117E-02 -.273E+02 0.594E+02 0.119E+03 0.558E+02 -.833E+02 -.100E+03 -.284E+02 0.239E+02 -.195E+02 -.109E-02 -.151E-02 -.352E-02 0.518E+02 -.484E+02 0.787E+03 -.787E+02 0.587E+02 -.781E+03 0.269E+02 -.103E+02 -.619E+01 0.136E-02 0.271E-02 0.117E-02 0.530E+02 -.287E+02 0.177E+03 -.756E+02 0.408E+02 -.149E+03 0.225E+02 -.121E+02 -.281E+02 -.125E-02 0.168E-02 0.363E-03 -.483E+02 -.188E+02 0.495E+03 0.347E+02 0.684E+01 -.467E+03 0.136E+02 0.120E+02 -.281E+02 0.210E-02 0.143E-02 0.887E-03 0.530E+02 -.287E+02 0.177E+03 -.756E+02 0.408E+02 -.149E+03 0.225E+02 -.121E+02 -.281E+02 -.125E-02 0.168E-02 0.363E-03 -.483E+02 -.188E+02 0.495E+03 0.347E+02 0.684E+01 -.467E+03 0.136E+02 0.120E+02 -.281E+02 0.210E-02 0.143E-02 0.887E-03 -.621E+01 0.112E+01 -.814E+03 -.108E+02 0.200E+01 0.843E+03 0.170E+02 -.314E+01 -.284E+02 -.764E-03 -.809E-03 0.187E-02 0.495E+02 -.109E+02 -.110E+04 -.679E+02 0.260E+02 0.113E+04 0.184E+02 -.152E+02 -.311E+02 -.854E-03 0.127E-03 0.206E-02 -.621E+01 0.112E+01 -.814E+03 -.108E+02 0.200E+01 0.843E+03 0.170E+02 -.314E+01 -.284E+02 -.764E-03 -.809E-03 0.187E-02 0.495E+02 -.109E+02 -.110E+04 -.679E+02 0.260E+02 0.113E+04 0.184E+02 -.152E+02 -.311E+02 -.854E-03 0.127E-03 0.206E-02 -.141E+01 -.268E+01 -.738E+03 0.184E+02 0.632E+01 0.765E+03 -.170E+02 -.364E+01 -.270E+02 0.895E-03 0.557E-03 0.766E-03 -.362E+02 0.116E+02 -.110E+04 0.562E+02 0.868E+01 0.113E+04 -.200E+02 -.203E+02 -.254E+02 -.337E-03 -.805E-03 -.297E-03 -.141E+01 -.268E+01 -.738E+03 0.184E+02 0.632E+01 0.765E+03 -.170E+02 -.364E+01 -.270E+02 0.895E-03 0.557E-03 0.766E-03 -.362E+02 0.116E+02 -.110E+04 0.562E+02 0.868E+01 0.113E+04 -.200E+02 -.203E+02 -.254E+02 -.337E-03 -.805E-03 -.297E-03 -.572E+02 -.174E+00 -.114E+04 0.960E+02 -.132E+02 0.113E+04 -.387E+02 0.133E+02 0.998E+01 0.224E-02 0.189E-02 -.236E-03 0.729E+01 -.786E+01 -.415E+03 -.604E+01 0.205E+02 0.442E+03 -.126E+01 -.126E+02 -.269E+02 0.517E-03 0.352E-03 -.165E-02 -.572E+02 -.174E+00 -.114E+04 0.960E+02 -.132E+02 0.113E+04 -.387E+02 0.133E+02 0.998E+01 0.224E-02 0.189E-02 -.236E-03 0.729E+01 -.786E+01 -.415E+03 -.604E+01 0.205E+02 0.442E+03 -.126E+01 -.126E+02 -.269E+02 0.517E-03 0.352E-03 -.165E-02 0.686E+01 -.602E+02 -.203E+02 -.850E+01 0.672E+02 0.247E+02 0.163E+01 -.694E+01 -.445E+01 0.382E-04 -.170E-04 -.256E-03 -.529E+01 0.244E+02 0.173E+03 0.776E+01 -.287E+02 -.178E+03 -.249E+01 0.430E+01 0.427E+01 0.666E-04 -.339E-04 0.141E-03 0.686E+01 -.602E+02 -.203E+02 -.850E+01 0.672E+02 0.247E+02 0.163E+01 -.694E+01 -.445E+01 0.382E-04 -.170E-04 -.256E-03 -.529E+01 0.244E+02 0.173E+03 0.776E+01 -.287E+02 -.178E+03 -.249E+01 0.430E+01 0.427E+01 0.666E-04 -.339E-04 0.141E-03 -.478E+02 0.247E+02 -.935E+01 0.539E+02 -.288E+02 0.130E+02 -.609E+01 0.415E+01 -.359E+01 -.152E-03 -.531E-04 -.505E-03 0.230E+02 -.109E+02 0.173E+03 -.266E+02 0.142E+02 -.177E+03 0.361E+01 -.338E+01 0.423E+01 0.234E-03 -.175E-03 0.298E-03 -.478E+02 0.247E+02 -.935E+01 0.539E+02 -.288E+02 0.130E+02 -.609E+01 0.415E+01 -.359E+01 -.152E-03 -.531E-04 -.505E-03 0.230E+02 -.109E+02 0.173E+03 -.266E+02 0.142E+02 -.177E+03 0.361E+01 -.338E+01 0.423E+01 0.234E-03 -.175E-03 0.298E-03 0.556E+02 0.317E+02 0.877E+02 -.612E+02 -.341E+02 -.930E+02 0.567E+01 0.253E+01 0.534E+01 0.830E-04 -.223E-03 -.301E-04 -.357E+02 -.230E+02 0.110E+03 0.420E+02 0.269E+02 -.108E+03 -.628E+01 -.390E+01 -.111E+01 -.233E-03 0.950E-04 0.171E-03 0.556E+02 0.317E+02 0.877E+02 -.612E+02 -.341E+02 -.930E+02 0.567E+01 0.253E+01 0.534E+01 0.830E-04 -.223E-03 -.301E-04 -.357E+02 -.230E+02 0.110E+03 0.420E+02 0.269E+02 -.108E+03 -.628E+01 -.390E+01 -.111E+01 -.233E-03 0.950E-04 0.171E-03 0.170E+02 -.622E+02 0.209E+01 -.189E+02 0.700E+02 -.461E+00 0.189E+01 -.783E+01 -.162E+01 -.562E-04 0.303E-03 -.206E-03 -.137E+02 0.303E+02 0.193E+03 0.149E+02 -.364E+02 -.197E+03 -.120E+01 0.610E+01 0.439E+01 -.432E-04 0.698E-04 0.863E-04 0.170E+02 -.622E+02 0.209E+01 -.189E+02 0.700E+02 -.461E+00 0.189E+01 -.783E+01 -.162E+01 -.562E-04 0.303E-03 -.206E-03 -.137E+02 0.303E+02 0.193E+03 0.149E+02 -.364E+02 -.197E+03 -.120E+01 0.610E+01 0.439E+01 -.432E-04 0.698E-04 0.863E-04 -.726E+02 -.106E+02 0.647E+02 0.803E+02 0.110E+02 -.669E+02 -.773E+01 -.415E+00 0.217E+01 0.152E-03 0.125E-03 -.648E-04 0.182E+01 -.549E+01 0.157E+03 -.512E+01 0.606E+01 -.161E+03 0.335E+01 -.527E+00 0.460E+01 0.200E-03 -.132E-04 0.188E-03 -.726E+02 -.106E+02 0.647E+02 0.803E+02 0.110E+02 -.669E+02 -.773E+01 -.415E+00 0.217E+01 0.152E-03 0.125E-03 -.648E-04 0.182E+01 -.549E+01 0.157E+03 -.512E+01 0.606E+01 -.161E+03 0.335E+01 -.527E+00 0.460E+01 0.200E-03 -.132E-04 0.188E-03 0.265E+02 0.245E+02 0.777E+02 -.286E+02 -.284E+02 -.812E+02 0.204E+01 0.384E+01 0.355E+01 -.107E-03 0.115E-03 0.696E-04 -.602E+02 -.322E+02 0.114E+03 0.671E+02 0.358E+02 -.116E+03 -.692E+01 -.359E+01 0.189E+01 -.457E-05 -.199E-03 0.140E-03 0.265E+02 0.245E+02 0.777E+02 -.286E+02 -.284E+02 -.812E+02 0.204E+01 0.384E+01 0.355E+01 -.107E-03 0.115E-03 0.696E-04 -.602E+02 -.322E+02 0.114E+03 0.671E+02 0.358E+02 -.116E+03 -.692E+01 -.359E+01 0.189E+01 -.457E-05 -.199E-03 0.140E-03 0.679E+00 -.182E+02 -.524E+02 -.167E+01 0.223E+02 0.470E+02 0.102E+01 -.412E+01 0.536E+01 -.994E-04 -.140E-04 0.204E-04 0.233E+02 0.586E+02 -.136E+03 -.241E+02 -.655E+02 0.133E+03 0.793E+00 0.685E+01 0.327E+01 0.783E-04 0.149E-03 0.265E-03 0.679E+00 -.182E+02 -.524E+02 -.167E+01 0.223E+02 0.470E+02 0.102E+01 -.412E+01 0.536E+01 -.994E-04 -.140E-04 0.204E-04 0.233E+02 0.586E+02 -.136E+03 -.241E+02 -.655E+02 0.133E+03 0.793E+00 0.685E+01 0.327E+01 0.783E-04 0.149E-03 0.265E-03 -.488E+02 0.172E+02 -.109E+03 0.549E+02 -.215E+02 0.108E+03 -.607E+01 0.423E+01 0.164E+01 -.238E-03 0.107E-03 0.106E-03 -.447E+02 -.205E+02 -.148E+03 0.507E+02 0.229E+02 0.145E+03 -.605E+01 -.238E+01 0.316E+01 -.955E-04 -.418E-04 0.190E-03 -.488E+02 0.172E+02 -.109E+03 0.549E+02 -.215E+02 0.108E+03 -.607E+01 0.423E+01 0.164E+01 -.238E-03 0.107E-03 0.106E-03 -.447E+02 -.205E+02 -.148E+03 0.507E+02 0.229E+02 0.145E+03 -.605E+01 -.238E+01 0.316E+01 -.955E-04 -.418E-04 0.190E-03 0.480E+02 0.157E+02 -.103E+03 -.542E+02 -.199E+02 0.102E+03 0.617E+01 0.421E+01 0.129E+01 0.239E-04 -.850E-04 -.261E-04 0.493E+02 -.149E+02 -.147E+03 -.556E+02 0.169E+02 0.144E+03 0.628E+01 -.196E+01 0.347E+01 -.168E-03 -.372E-04 -.577E-04 0.480E+02 0.157E+02 -.103E+03 -.542E+02 -.199E+02 0.102E+03 0.617E+01 0.421E+01 0.129E+01 0.239E-04 -.850E-04 -.261E-04 0.493E+02 -.149E+02 -.147E+03 -.556E+02 0.169E+02 0.144E+03 0.628E+01 -.196E+01 0.347E+01 -.168E-03 -.372E-04 -.577E-04 -.407E+01 -.142E+02 -.364E+02 0.532E+01 0.181E+02 0.308E+02 -.129E+01 -.382E+01 0.560E+01 0.119E-03 0.472E-04 -.175E-03 -.155E+02 0.697E+02 -.166E+03 0.158E+02 -.774E+02 0.164E+03 -.404E+00 0.770E+01 0.148E+01 -.430E-04 -.245E-03 0.669E-04 -.407E+01 -.142E+02 -.364E+02 0.532E+01 0.181E+02 0.308E+02 -.129E+01 -.382E+01 0.560E+01 0.119E-03 0.472E-04 -.175E-03 -.155E+02 0.697E+02 -.166E+03 0.158E+02 -.774E+02 0.164E+03 -.404E+00 0.770E+01 0.148E+01 -.430E-04 -.245E-03 0.669E-04 0.231E+02 -.733E+02 -.184E+03 -.259E+02 0.809E+02 0.183E+03 0.276E+01 -.769E+01 0.116E+01 0.195E-03 -.157E-03 0.254E-03 0.402E+02 0.937E+01 -.692E+00 -.469E+02 -.108E+02 -.375E+01 0.663E+01 0.138E+01 0.442E+01 -.593E-04 -.122E-04 -.333E-03 0.231E+02 -.733E+02 -.184E+03 -.259E+02 0.809E+02 0.183E+03 0.276E+01 -.769E+01 0.116E+01 0.195E-03 -.157E-03 0.254E-03 0.402E+02 0.937E+01 -.692E+00 -.469E+02 -.108E+02 -.375E+01 0.663E+01 0.138E+01 0.442E+01 -.593E-04 -.122E-04 -.333E-03 0.547E+02 0.366E+02 -.239E+03 -.601E+02 -.407E+02 0.243E+03 0.547E+01 0.416E+01 -.477E+01 0.221E-04 0.162E-03 0.393E-03 -.326E+02 0.174E+02 -.909E+01 0.389E+02 -.198E+02 0.511E+01 -.629E+01 0.238E+01 0.395E+01 0.619E-04 -.103E-04 -.325E-03 0.547E+02 0.366E+02 -.239E+03 -.601E+02 -.407E+02 0.243E+03 0.547E+01 0.416E+01 -.477E+01 0.221E-04 0.162E-03 0.393E-03 -.326E+02 0.174E+02 -.909E+01 0.389E+02 -.198E+02 0.511E+01 -.629E+01 0.238E+01 0.395E+01 0.619E-04 -.103E-04 -.325E-03 ----------------------------------------------------------------------------------------------- -.159E+02 0.196E+02 0.194E+03 -.171E-12 0.167E-12 -.449E-12 0.159E+02 -.196E+02 -.194E+03 0.131E-01 -.122E-02 -.543E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03201 -0.19044 15.17270 0.050468 0.015420 0.000915 3.57322 4.75986 15.17270 0.050468 0.015420 0.000915 6.74165 9.19141 21.23006 0.011218 -0.011973 -0.002827 3.13642 4.24111 21.23006 0.011218 -0.011973 -0.002827 3.16337 8.16195 18.99534 -0.012829 0.031691 0.006926 4.12848 1.37504 12.86149 0.021280 -0.033070 -0.002486 6.76860 3.21166 18.99534 -0.012829 0.031691 0.006926 0.52324 6.32534 12.86149 0.021280 -0.033070 -0.002486 0.79345 2.38933 18.87814 0.010350 0.021637 0.012822 6.65619 7.09282 12.23110 0.003973 -0.032670 0.037246 4.39869 7.33963 18.87814 0.010350 0.021637 0.012822 3.05096 2.14253 12.23110 0.003973 -0.032670 0.037246 3.11646 8.65821 20.48992 0.002705 -0.006573 0.012584 4.37275 0.06510 12.24990 -0.011223 0.046098 -0.009625 6.72169 3.70792 20.48992 0.002705 -0.006573 0.012584 0.76751 5.01540 12.24990 -0.011223 0.046098 -0.009625 3.19162 9.35359 18.17865 0.007792 0.010813 0.003366 3.72190 1.09433 14.33830 0.013680 -0.065049 -0.048109 6.79686 4.40330 18.17865 0.007792 0.010813 0.003366 0.11666 6.04463 14.33830 0.013680 -0.065049 -0.048109 1.98004 7.30038 18.77753 -0.008186 0.006056 -0.003281 5.38722 2.20196 12.90604 -0.060511 -0.012227 -0.023275 5.58528 2.35009 18.77753 -0.008186 0.006056 -0.003281 1.78199 7.15225 12.90604 -0.060511 -0.012227 -0.023275 1.27353 0.62040 16.63260 -0.018857 0.003328 0.033916 5.72379 8.68124 14.06319 0.045250 -0.037768 -0.011721 4.87877 5.57069 16.63260 -0.018857 0.003328 0.033916 2.11856 3.73094 14.06319 0.045250 -0.037768 -0.011721 1.90810 4.94030 16.51142 0.001590 0.004203 -0.010336 5.05734 4.65986 13.86708 -0.001735 0.013658 0.002361 5.51333 -0.00999 16.51142 0.001590 0.004203 -0.010336 1.45210 9.61015 13.86708 -0.001735 0.013658 0.002361 0.71913 7.83621 16.00571 -0.020864 -0.011504 -0.005525 6.95427 1.89512 14.84067 -0.024484 -0.015905 0.026575 4.32437 2.88591 16.00571 -0.020864 -0.011504 -0.005525 3.34904 6.84541 14.84067 -0.024484 -0.015905 0.026575 1.11775 0.60935 20.77226 -0.023196 -0.033026 -0.008302 1.03036 7.81724 21.91071 -0.015754 -0.005677 0.007944 4.72299 5.55965 20.77226 -0.023196 -0.033026 -0.008302 4.63560 2.86694 21.91071 -0.015754 -0.005677 0.007944 1.54816 5.48932 20.55661 0.041571 -0.010788 0.020453 1.62294 3.01529 22.02913 -0.001114 -0.011489 -0.030393 5.15339 0.53903 20.55661 0.041571 -0.010788 0.020453 5.22818 7.96558 22.02913 -0.001114 -0.011489 -0.030393 2.85242 5.35751 23.05537 0.038257 -0.018165 0.004054 3.22174 3.39548 19.40182 -0.005260 0.025367 -0.021653 6.45765 0.40721 23.05537 0.038257 -0.018165 0.004054 6.82698 8.34578 19.40182 -0.005260 0.025367 -0.021653 1.10034 1.41632 17.16272 -0.046086 0.027733 -0.037525 6.12108 8.01538 13.39965 -0.010877 0.018395 -0.007515 4.70558 6.36661 17.16272 -0.046086 0.027733 -0.037525 2.51585 3.06508 13.39965 -0.010877 0.018395 -0.007515 1.99690 0.13982 17.08177 -0.009734 -0.029098 0.011493 5.16489 9.22091 13.39962 0.032578 -0.027422 0.020380 5.60213 5.09011 17.08177 -0.009734 -0.029098 0.011493 1.55966 4.27062 13.39962 0.032578 -0.027422 0.020380 1.21725 4.65364 15.87348 -0.023933 0.071787 -0.003162 5.90317 5.16539 14.00790 0.003440 -0.013916 0.003968 4.82249 9.60394 15.87348 -0.023933 0.071787 -0.003162 2.29794 0.21510 14.00790 0.003440 -0.013916 0.003968 1.67132 5.87372 16.69186 -0.009712 -0.009628 -0.015485 5.23072 3.85878 13.30414 0.006377 -0.001020 -0.014530 5.27655 0.92342 16.69186 -0.009712 -0.009628 -0.015485 1.62549 8.80907 13.30414 0.006377 -0.001020 -0.014530 1.66383 7.88312 15.73529 -0.018115 0.029328 0.000080 6.34557 1.99809 14.00374 0.037236 0.043350 0.010283 5.26907 2.93282 15.73529 -0.018115 0.029328 0.000080 2.74034 6.94838 14.00374 0.037236 0.043350 0.010283 0.37457 7.12071 15.32615 -0.007442 -0.002162 0.002891 0.59081 2.33520 14.59820 -0.030521 0.030659 -0.029916 3.97980 2.17042 15.32615 -0.007442 -0.002162 0.002891 4.19605 7.28549 14.59820 -0.030521 0.030659 -0.029916 0.97227 1.21799 19.97296 0.017727 -0.004150 0.011496 0.93422 6.92884 21.47345 -0.000292 0.020010 0.016583 4.57750 6.16828 19.97296 0.017727 -0.004150 0.011496 4.53946 1.97855 21.47345 -0.000292 0.020010 0.016583 1.91156 0.05436 20.54495 0.014025 -0.007950 0.013345 1.86617 8.13823 21.45661 -0.018676 -0.005342 0.019723 5.51680 5.00465 20.54495 0.014025 -0.007950 0.013345 5.47140 3.18793 21.45661 -0.018676 -0.005342 0.019723 0.74334 4.93606 20.37505 -0.009193 0.036240 -0.016387 0.78234 3.26724 21.55175 0.018135 -0.026146 -0.020524 4.34858 -0.01423 20.37505 -0.009193 0.036240 -0.016387 4.38758 8.21753 21.55175 0.018135 -0.026146 -0.020524 1.72894 6.05193 19.73425 -0.033380 0.015536 -0.000445 1.66837 2.04722 21.82975 -0.005721 0.020058 -0.014857 5.33418 1.10164 19.73425 -0.033380 0.015536 -0.000445 5.27361 6.99752 21.82975 -0.005721 0.020058 -0.014857 2.50308 6.26257 22.92436 -0.031960 -0.089518 0.067729 2.42088 3.22268 18.85818 -0.005491 -0.012062 0.007856 6.10831 1.31228 22.92436 -0.031960 -0.089518 0.067729 6.02612 8.17297 18.85818 -0.005491 -0.012062 0.007856 -1.40963 -0.05512 23.60911 0.091991 0.027519 -0.013033 0.41287 8.03898 18.89980 -0.004499 0.015412 -0.004077 2.19561 4.89517 23.60911 0.091991 0.027519 -0.013033 4.01810 3.08869 18.89980 -0.004499 0.015412 -0.004077 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.007890 0.006922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0112097140 eV energy without entropy= -505.0112097140 energy(sigma->0) = -505.01120971 d Force = 0.3917720E-02[ 0.306E-02, 0.477E-02] d Energy = 0.3921871E-02-0.415E-05 d Force =-0.2116201E+01[-0.212E+01,-0.212E+01] d Ewald =-0.2116198E+01-0.253E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003922 1 .order -0.003918 -0.004774 -0.003061 (g-gl).g = 0.109E-01 g.g = 0.154E-01 gl.gl = 0.307E-01 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho = 0.251E-02 gamma = 0.35383 trial = 0.29354 opt step = 0.81828 (harmonic = 0.81828) maximal distance =0.00676747 next E = -505.013942 (d E = -0.00665) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2569317E-02 (-0.2056892E+00) number of electron 319.9999993 magnetization augmentation part 24.2865385 magnetization free energy = -0.499562131335E+03 energy without entropy= -0.499562131335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4517008E-02 (-0.5272962E-02) number of electron 319.9999993 magnetization augmentation part 24.2873413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 0.9535 free energy = -0.499566648343E+03 energy without entropy= -0.499566648343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4071837E-03 (-0.1315323E-03) number of electron 319.9999993 magnetization augmentation part 24.2872953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 0.9398 1.7761 free energy = -0.499566241159E+03 energy without entropy= -0.499566241159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6949675E-04 (-0.7988475E-04) number of electron 319.9999993 magnetization augmentation part 24.2869053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.0988 0.9724 0.9724 free energy = -0.499566171662E+03 energy without entropy= -0.499566171662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4832378E-05 (-0.1413556E-04) number of electron 319.9999993 magnetization augmentation part 24.2871477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.3524 0.8541 1.0470 1.0470 free energy = -0.499566166830E+03 energy without entropy= -0.499566166830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 478( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2338667E-05 (-0.1795430E-05) number of electron 319.9999993 magnetization augmentation part 24.2871477 magnetization free energy = -0.499566169169E+03 energy without entropy= -0.499566169169E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6523 2 -41.6523 3 -44.7491 4 -44.7491 5-100.1222 6 -96.4837 7-100.1222 8 -96.4837 9 -79.8934 10 -75.9919 11 -79.8934 12 -75.9919 13 -80.2395 14 -75.9842 15 -80.2395 16 -75.9842 17 -79.4373 18 -76.4468 19 -79.4373 20 -76.4468 21 -79.8245 22 -76.3364 23 -79.8245 24 -76.3364 25 -78.4735 26 -76.9406 27 -78.4735 28 -76.9406 29 -78.5453 30 -76.8779 31 -78.5453 32 -76.8779 33 -77.5898 34 -77.3946 35 -77.5898 36 -77.3946 37 -80.8080 38 -80.7165 39 -80.8080 40 -80.7165 41 -80.7166 42 -80.7350 43 -80.7166 44 -80.7350 45 -81.3773 46 -79.9816 47 -81.3773 48 -79.9816 49 -42.4573 50 -39.8826 51 -42.4573 52 -39.8826 53 -42.2242 54 -39.7836 55 -42.2242 56 -39.7836 57 -42.0928 58 -40.2277 59 -42.0928 60 -40.2277 61 -42.2638 62 -40.1533 63 -42.2638 64 -40.1533 65 -41.5441 66 -39.9066 67 -41.5441 68 -39.9066 69 -40.0973 70 -41.1128 71 -40.0973 72 -41.1128 73 -43.6605 74 -44.1963 75 -43.6605 76 -44.1963 77 -44.2268 78 -44.0448 79 -44.2268 80 -44.0448 81 -44.1625 82 -44.1106 83 -44.1625 84 -44.1106 85 -43.5532 86 -44.2557 87 -43.5532 88 -44.2557 89 -45.0879 90 -43.4200 91 -45.0879 92 -43.4200 93 -45.1535 94 -43.2657 95 -45.1535 96 -43.2657 E-fermi : -2.1004 XC(G=0): -4.2108 alpha+bet : -3.1374 Fermi energy: -2.1004167937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5814 2.00000 2 -28.5627 2.00000 3 -26.0939 2.00000 4 -26.0651 2.00000 5 -25.7195 2.00000 6 -25.6441 2.00000 7 -25.5482 2.00000 8 -25.4932 2.00000 9 -25.4774 2.00000 10 -25.2600 2.00000 11 -25.1258 2.00000 12 -25.0932 2.00000 13 -24.9533 2.00000 14 -24.9284 2.00000 15 -24.6801 2.00000 16 -24.6727 2.00000 17 -24.4483 2.00000 18 -24.4270 2.00000 19 -24.3991 2.00000 20 -24.3644 2.00000 21 -24.1779 2.00000 22 -24.0928 2.00000 23 -23.3092 2.00000 24 -23.2837 2.00000 25 -23.1985 2.00000 26 -23.1973 2.00000 27 -22.2809 2.00000 28 -22.2720 2.00000 29 -21.9745 2.00000 30 -21.9739 2.00000 31 -21.6974 2.00000 32 -21.5861 2.00000 33 -21.5065 2.00000 34 -21.4708 2.00000 35 -20.8947 2.00000 36 -20.7060 2.00000 37 -20.7011 2.00000 38 -20.6290 2.00000 39 -20.5162 2.00000 40 -20.4707 2.00000 41 -14.8809 2.00000 42 -14.5199 2.00000 43 -13.9721 2.00000 44 -13.8583 2.00000 45 -13.7933 2.00000 46 -13.7596 2.00000 47 -13.5340 2.00000 48 -13.2441 2.00000 49 -12.9591 2.00000 50 -12.8877 2.00000 51 -12.8478 2.00000 52 -12.8425 2.00000 53 -12.6512 2.00000 54 -12.6383 2.00000 55 -12.0242 2.00000 56 -11.8914 2.00000 57 -11.8433 2.00000 58 -11.6723 2.00000 59 -11.6418 2.00000 60 -11.2629 2.00000 61 -11.2093 2.00000 62 -11.1397 2.00000 63 -11.1262 2.00000 64 -11.0277 2.00000 65 -10.9491 2.00000 66 -10.9198 2.00000 67 -10.7736 2.00000 68 -10.6739 2.00000 69 -10.5429 2.00000 70 -10.5366 2.00000 71 -10.3814 2.00000 72 -10.3598 2.00000 73 -10.2879 2.00000 74 -10.2513 2.00000 75 -10.2143 2.00000 76 -10.0517 2.00000 77 -10.0015 2.00000 78 -9.8851 2.00000 79 -9.8367 2.00000 80 -9.8296 2.00000 81 -9.7787 2.00000 82 -9.6863 2.00000 83 -9.5342 2.00000 84 -9.4058 2.00000 85 -9.1040 2.00000 86 -8.9645 2.00000 87 -8.8676 2.00000 88 -8.6647 2.00000 89 -8.5754 2.00000 90 -8.5358 2.00000 91 -8.4749 2.00000 92 -8.4728 2.00000 93 -8.3955 2.00000 94 -8.3746 2.00000 95 -8.3301 2.00000 96 -8.2504 2.00000 97 -8.2458 2.00000 98 -8.1354 2.00000 99 -8.0266 2.00000 100 -8.0213 2.00000 101 -8.0135 2.00000 102 -7.9604 2.00000 103 -7.9413 2.00000 104 -7.9002 2.00000 105 -7.8727 2.00000 106 -7.8702 2.00000 107 -7.7971 2.00000 108 -7.7822 2.00000 109 -7.7329 2.00000 110 -7.6912 2.00000 111 -7.6129 2.00000 112 -7.5902 2.00000 113 -7.5451 2.00000 114 -7.4956 2.00000 115 -7.4205 2.00000 116 -7.2464 2.00000 117 -7.1360 2.00000 118 -6.9754 2.00000 119 -6.9501 2.00000 120 -6.8025 2.00000 121 -6.7930 2.00000 122 -6.7528 2.00000 123 -6.7168 2.00000 124 -6.6730 2.00000 125 -6.4593 2.00000 126 -6.4433 2.00000 127 -6.3215 2.00000 128 -6.2823 2.00000 129 -6.2479 2.00000 130 -6.2259 2.00000 131 -6.0793 2.00000 132 -6.0304 2.00000 133 -5.5054 2.00000 134 -5.4376 2.00000 135 -5.3342 2.00000 136 -5.2427 2.00000 137 -5.2367 2.00000 138 -5.1381 2.00000 139 -5.0404 2.00000 140 -4.8092 2.00000 141 -4.7331 2.00000 142 -4.6851 2.00000 143 -4.5522 2.00000 144 -4.5420 2.00000 145 -4.4118 2.00000 146 -4.4050 2.00000 147 -4.2324 2.00000 148 -4.2307 2.00000 149 -4.2025 2.00000 150 -4.1469 2.00000 151 -4.0706 2.00000 152 -4.0633 2.00000 153 -3.7486 2.00000 154 -3.6677 2.00000 155 -2.7679 2.00000 156 -2.7372 2.00000 157 -2.6667 2.00000 158 -2.5602 2.00000 159 -2.4215 2.00000 160 -2.4060 2.00000 161 -1.3202 0.00000 162 0.0451 0.00000 163 0.2176 0.00000 164 0.6040 0.00000 165 1.1969 0.00000 166 1.4436 0.00000 167 1.8966 0.00000 168 1.9122 0.00000 169 1.9967 0.00000 170 2.1025 0.00000 171 2.1459 0.00000 172 2.3429 0.00000 173 2.4849 0.00000 174 2.5278 0.00000 175 2.6425 0.00000 176 2.7980 0.00000 177 2.8984 0.00000 178 2.9021 0.00000 179 2.9749 0.00000 180 3.0950 0.00000 181 3.1343 0.00000 182 3.2254 0.00000 183 3.2938 0.00000 184 3.3573 0.00000 185 3.4229 0.00000 186 3.5742 0.00000 187 3.6313 0.00000 188 3.7902 0.00000 189 3.8572 0.00000 190 3.9024 0.00000 191 3.9493 0.00000 192 4.0520 0.00000 193 4.0888 0.00000 194 4.1500 0.00000 195 4.2341 0.00000 196 4.2763 0.00000 197 4.3007 0.00000 198 4.4618 0.00000 199 4.4972 0.00000 200 4.6079 0.00000 201 4.8730 0.00000 202 4.9454 0.00000 203 5.0821 0.00000 204 5.1175 0.00000 205 5.1472 0.00000 206 5.1645 0.00000 207 5.2606 0.00000 208 5.3026 0.00000 209 5.3694 0.00000 210 5.3843 0.00000 211 5.4128 0.00000 212 5.4831 0.00000 213 5.4897 0.00000 214 5.5178 0.00000 215 5.6258 0.00000 216 5.6572 0.00000 217 5.6670 0.00000 218 5.7646 0.00000 219 5.7709 0.00000 220 5.8029 0.00000 221 5.8166 0.00000 222 5.9001 0.00000 223 6.0194 0.00000 224 6.0588 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5747 2.00000 2 -28.5653 2.00000 3 -26.0850 2.00000 4 -26.0705 2.00000 5 -25.7096 2.00000 6 -25.6755 2.00000 7 -25.5267 2.00000 8 -25.4929 2.00000 9 -25.4410 2.00000 10 -25.3253 2.00000 11 -25.1271 2.00000 12 -25.1100 2.00000 13 -24.9465 2.00000 14 -24.9340 2.00000 15 -24.7327 2.00000 16 -24.7200 2.00000 17 -24.4794 2.00000 18 -24.4629 2.00000 19 -24.2817 2.00000 20 -24.2682 2.00000 21 -24.1586 2.00000 22 -24.0999 2.00000 23 -23.3036 2.00000 24 -23.2907 2.00000 25 -23.1985 2.00000 26 -23.1979 2.00000 27 -22.2756 2.00000 28 -22.2714 2.00000 29 -22.0023 2.00000 30 -21.9995 2.00000 31 -21.6589 2.00000 32 -21.5680 2.00000 33 -21.5255 2.00000 34 -21.4655 2.00000 35 -20.8370 2.00000 36 -20.7417 2.00000 37 -20.6856 2.00000 38 -20.6487 2.00000 39 -20.5109 2.00000 40 -20.4901 2.00000 41 -14.8491 2.00000 42 -14.6836 2.00000 43 -13.9643 2.00000 44 -13.8973 2.00000 45 -13.7952 2.00000 46 -13.7753 2.00000 47 -13.4018 2.00000 48 -13.2900 2.00000 49 -13.1294 2.00000 50 -13.1284 2.00000 51 -12.8446 2.00000 52 -12.8229 2.00000 53 -12.5815 2.00000 54 -12.5220 2.00000 55 -11.9649 2.00000 56 -11.9515 2.00000 57 -11.6340 2.00000 58 -11.5472 2.00000 59 -11.5327 2.00000 60 -11.3204 2.00000 61 -11.1750 2.00000 62 -11.1383 2.00000 63 -11.1357 2.00000 64 -11.0696 2.00000 65 -10.9269 2.00000 66 -10.9244 2.00000 67 -10.8014 2.00000 68 -10.6738 2.00000 69 -10.4912 2.00000 70 -10.4855 2.00000 71 -10.3107 2.00000 72 -10.2927 2.00000 73 -10.2385 2.00000 74 -10.2094 2.00000 75 -10.1765 2.00000 76 -10.1153 2.00000 77 -10.0708 2.00000 78 -9.9917 2.00000 79 -9.8440 2.00000 80 -9.7762 2.00000 81 -9.7682 2.00000 82 -9.6632 2.00000 83 -9.4925 2.00000 84 -9.4476 2.00000 85 -9.1090 2.00000 86 -9.0267 2.00000 87 -8.8306 2.00000 88 -8.7090 2.00000 89 -8.6191 2.00000 90 -8.5586 2.00000 91 -8.4562 2.00000 92 -8.3881 2.00000 93 -8.3771 2.00000 94 -8.3405 2.00000 95 -8.2785 2.00000 96 -8.2471 2.00000 97 -8.1772 2.00000 98 -8.1369 2.00000 99 -8.1227 2.00000 100 -8.0681 2.00000 101 -8.0569 2.00000 102 -8.0128 2.00000 103 -8.0017 2.00000 104 -7.9720 2.00000 105 -7.8975 2.00000 106 -7.8224 2.00000 107 -7.8039 2.00000 108 -7.7262 2.00000 109 -7.7010 2.00000 110 -7.6676 2.00000 111 -7.6247 2.00000 112 -7.6080 2.00000 113 -7.5493 2.00000 114 -7.5421 2.00000 115 -7.4730 2.00000 116 -7.4496 2.00000 117 -7.0400 2.00000 118 -7.0095 2.00000 119 -6.8788 2.00000 120 -6.8126 2.00000 121 -6.7903 2.00000 122 -6.7629 2.00000 123 -6.6485 2.00000 124 -6.6056 2.00000 125 -6.4575 2.00000 126 -6.4553 2.00000 127 -6.3839 2.00000 128 -6.3272 2.00000 129 -6.2453 2.00000 130 -6.2240 2.00000 131 -6.1368 2.00000 132 -6.1169 2.00000 133 -5.5236 2.00000 134 -5.4795 2.00000 135 -5.3194 2.00000 136 -5.2525 2.00000 137 -5.1702 2.00000 138 -5.1274 2.00000 139 -4.9740 2.00000 140 -4.8670 2.00000 141 -4.7277 2.00000 142 -4.7170 2.00000 143 -4.5691 2.00000 144 -4.5685 2.00000 145 -4.4378 2.00000 146 -4.4344 2.00000 147 -4.2652 2.00000 148 -4.2541 2.00000 149 -4.1716 2.00000 150 -4.1087 2.00000 151 -4.0605 2.00000 152 -4.0399 2.00000 153 -3.7233 2.00000 154 -3.6800 2.00000 155 -2.7546 2.00000 156 -2.7410 2.00000 157 -2.6393 2.00000 158 -2.5853 2.00000 159 -2.4232 2.00000 160 -2.4139 2.00000 161 -0.9241 0.00000 162 -0.1032 0.00000 163 0.5520 0.00000 164 0.6593 0.00000 165 0.9600 0.00000 166 1.4147 0.00000 167 1.6423 0.00000 168 1.7403 0.00000 169 1.9160 0.00000 170 2.1693 0.00000 171 2.2325 0.00000 172 2.4065 0.00000 173 2.5405 0.00000 174 2.5966 0.00000 175 2.6262 0.00000 176 2.7095 0.00000 177 2.8560 0.00000 178 2.9769 0.00000 179 3.0691 0.00000 180 3.1178 0.00000 181 3.1503 0.00000 182 3.1908 0.00000 183 3.3515 0.00000 184 3.4106 0.00000 185 3.4371 0.00000 186 3.5741 0.00000 187 3.5948 0.00000 188 3.6365 0.00000 189 3.7619 0.00000 190 3.8925 0.00000 191 4.0843 0.00000 192 4.1429 0.00000 193 4.2291 0.00000 194 4.2998 0.00000 195 4.3245 0.00000 196 4.4382 0.00000 197 4.4738 0.00000 198 4.5069 0.00000 199 4.5964 0.00000 200 4.6680 0.00000 201 4.6999 0.00000 202 4.8549 0.00000 203 4.9046 0.00000 204 4.9891 0.00000 205 4.9905 0.00000 206 5.1654 0.00000 207 5.1868 0.00000 208 5.2356 0.00000 209 5.2620 0.00000 210 5.3114 0.00000 211 5.3386 0.00000 212 5.3972 0.00000 213 5.4947 0.00000 214 5.5877 0.00000 215 5.6419 0.00000 216 5.6602 0.00000 217 5.7387 0.00000 218 5.7908 0.00000 219 5.7969 0.00000 220 5.8663 0.00000 221 5.9101 0.00000 222 5.9283 0.00000 223 5.9807 0.00000 224 6.0357 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5721 2.00000 2 -28.5721 2.00000 3 -26.0784 2.00000 4 -26.0784 2.00000 5 -25.6823 2.00000 6 -25.6823 2.00000 7 -25.5732 2.00000 8 -25.5732 2.00000 9 -25.2816 2.00000 10 -25.2816 2.00000 11 -25.1504 2.00000 12 -25.1504 2.00000 13 -24.9410 2.00000 14 -24.9410 2.00000 15 -24.6749 2.00000 16 -24.6749 2.00000 17 -24.4371 2.00000 18 -24.4371 2.00000 19 -24.3795 2.00000 20 -24.3795 2.00000 21 -24.1335 2.00000 22 -24.1335 2.00000 23 -23.2964 2.00000 24 -23.2964 2.00000 25 -23.1985 2.00000 26 -23.1985 2.00000 27 -22.2762 2.00000 28 -22.2762 2.00000 29 -21.9744 2.00000 30 -21.9744 2.00000 31 -21.6127 2.00000 32 -21.6127 2.00000 33 -21.5315 2.00000 34 -21.5315 2.00000 35 -20.7889 2.00000 36 -20.7889 2.00000 37 -20.6609 2.00000 38 -20.6609 2.00000 39 -20.4952 2.00000 40 -20.4952 2.00000 41 -14.7465 2.00000 42 -14.7465 2.00000 43 -13.8539 2.00000 44 -13.8539 2.00000 45 -13.6761 2.00000 46 -13.6761 2.00000 47 -13.5186 2.00000 48 -13.5186 2.00000 49 -12.9331 2.00000 50 -12.9331 2.00000 51 -12.8197 2.00000 52 -12.8197 2.00000 53 -12.6950 2.00000 54 -12.6950 2.00000 55 -11.9117 2.00000 56 -11.9117 2.00000 57 -11.7174 2.00000 58 -11.7174 2.00000 59 -11.5015 2.00000 60 -11.5015 2.00000 61 -11.1594 2.00000 62 -11.1594 2.00000 63 -11.0984 2.00000 64 -11.0984 2.00000 65 -10.9116 2.00000 66 -10.9116 2.00000 67 -10.7888 2.00000 68 -10.7888 2.00000 69 -10.5102 2.00000 70 -10.5102 2.00000 71 -10.3651 2.00000 72 -10.3651 2.00000 73 -10.2530 2.00000 74 -10.2530 2.00000 75 -10.1468 2.00000 76 -10.1468 2.00000 77 -9.8596 2.00000 78 -9.8596 2.00000 79 -9.8438 2.00000 80 -9.8438 2.00000 81 -9.8167 2.00000 82 -9.8167 2.00000 83 -9.4064 2.00000 84 -9.4064 2.00000 85 -9.1278 2.00000 86 -9.1278 2.00000 87 -8.7109 2.00000 88 -8.7109 2.00000 89 -8.5544 2.00000 90 -8.5544 2.00000 91 -8.4495 2.00000 92 -8.4495 2.00000 93 -8.3593 2.00000 94 -8.3593 2.00000 95 -8.2786 2.00000 96 -8.2786 2.00000 97 -8.1485 2.00000 98 -8.1485 2.00000 99 -8.0275 2.00000 100 -8.0275 2.00000 101 -8.0180 2.00000 102 -8.0180 2.00000 103 -7.9200 2.00000 104 -7.9200 2.00000 105 -7.8685 2.00000 106 -7.8685 2.00000 107 -7.7947 2.00000 108 -7.7947 2.00000 109 -7.7417 2.00000 110 -7.7417 2.00000 111 -7.5886 2.00000 112 -7.5886 2.00000 113 -7.5389 2.00000 114 -7.5389 2.00000 115 -7.4246 2.00000 116 -7.4246 2.00000 117 -7.0731 2.00000 118 -7.0731 2.00000 119 -6.8937 2.00000 120 -6.8937 2.00000 121 -6.7673 2.00000 122 -6.7673 2.00000 123 -6.6078 2.00000 124 -6.6078 2.00000 125 -6.4144 2.00000 126 -6.4144 2.00000 127 -6.3259 2.00000 128 -6.3259 2.00000 129 -6.2475 2.00000 130 -6.2475 2.00000 131 -6.0632 2.00000 132 -6.0632 2.00000 133 -5.4594 2.00000 134 -5.4594 2.00000 135 -5.2917 2.00000 136 -5.2917 2.00000 137 -5.1859 2.00000 138 -5.1859 2.00000 139 -4.9322 2.00000 140 -4.9322 2.00000 141 -4.6698 2.00000 142 -4.6698 2.00000 143 -4.5742 2.00000 144 -4.5742 2.00000 145 -4.4035 2.00000 146 -4.4035 2.00000 147 -4.2599 2.00000 148 -4.2599 2.00000 149 -4.1394 2.00000 150 -4.1394 2.00000 151 -4.0895 2.00000 152 -4.0895 2.00000 153 -3.7099 2.00000 154 -3.7099 2.00000 155 -2.7478 2.00000 156 -2.7478 2.00000 157 -2.6135 2.00000 158 -2.6135 2.00000 159 -2.4202 2.00000 160 -2.4202 2.00000 161 -0.8468 0.00000 162 -0.8468 0.00000 163 0.6167 0.00000 164 0.6167 0.00000 165 1.4896 0.00000 166 1.4896 0.00000 167 1.6849 0.00000 168 1.6849 0.00000 169 2.0339 0.00000 170 2.0339 0.00000 171 2.3233 0.00000 172 2.3233 0.00000 173 2.6375 0.00000 174 2.6375 0.00000 175 2.6736 0.00000 176 2.6736 0.00000 177 2.8890 0.00000 178 2.8890 0.00000 179 3.0252 0.00000 180 3.0252 0.00000 181 3.1280 0.00000 182 3.1280 0.00000 183 3.3372 0.00000 184 3.3372 0.00000 185 3.4700 0.00000 186 3.4700 0.00000 187 3.6166 0.00000 188 3.6166 0.00000 189 3.8395 0.00000 190 3.8395 0.00000 191 3.9991 0.00000 192 3.9991 0.00000 193 4.3282 0.00000 194 4.3282 0.00000 195 4.3823 0.00000 196 4.3823 0.00000 197 4.4806 0.00000 198 4.4806 0.00000 199 4.6093 0.00000 200 4.6093 0.00000 201 4.8067 0.00000 202 4.8067 0.00000 203 4.9141 0.00000 204 4.9141 0.00000 205 4.9842 0.00000 206 4.9842 0.00000 207 5.2009 0.00000 208 5.2009 0.00000 209 5.3528 0.00000 210 5.3528 0.00000 211 5.4480 0.00000 212 5.4480 0.00000 213 5.4848 0.00000 214 5.4848 0.00000 215 5.6352 0.00000 216 5.6352 0.00000 217 5.7610 0.00000 218 5.7610 0.00000 219 5.9207 0.00000 220 5.9207 0.00000 221 5.9825 0.00000 222 5.9825 0.00000 223 6.0558 0.00000 224 6.0558 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5706 2.00000 2 -28.5694 2.00000 3 -26.0774 2.00000 4 -26.0750 2.00000 5 -25.6868 2.00000 6 -25.6688 2.00000 7 -25.5980 2.00000 8 -25.5759 2.00000 9 -25.2751 2.00000 10 -25.2593 2.00000 11 -25.1932 2.00000 12 -25.1464 2.00000 13 -24.9437 2.00000 14 -24.9368 2.00000 15 -24.7465 2.00000 16 -24.7282 2.00000 17 -24.4801 2.00000 18 -24.4535 2.00000 19 -24.2764 2.00000 20 -24.2727 2.00000 21 -24.1269 2.00000 22 -24.1269 2.00000 23 -23.3013 2.00000 24 -23.2919 2.00000 25 -23.2008 2.00000 26 -23.1971 2.00000 27 -22.2776 2.00000 28 -22.2699 2.00000 29 -22.0126 2.00000 30 -21.9926 2.00000 31 -21.6691 2.00000 32 -21.5586 2.00000 33 -21.4965 2.00000 34 -21.4769 2.00000 35 -20.8731 2.00000 36 -20.7484 2.00000 37 -20.6671 2.00000 38 -20.6381 2.00000 39 -20.5176 2.00000 40 -20.4823 2.00000 41 -14.7917 2.00000 42 -14.7762 2.00000 43 -13.8799 2.00000 44 -13.8668 2.00000 45 -13.7607 2.00000 46 -13.7450 2.00000 47 -13.4651 2.00000 48 -13.4245 2.00000 49 -13.1372 2.00000 50 -13.1004 2.00000 51 -12.8576 2.00000 52 -12.8337 2.00000 53 -12.5818 2.00000 54 -12.5311 2.00000 55 -11.8849 2.00000 56 -11.7884 2.00000 57 -11.7227 2.00000 58 -11.6835 2.00000 59 -11.4844 2.00000 60 -11.3225 2.00000 61 -11.1928 2.00000 62 -11.1315 2.00000 63 -11.1250 2.00000 64 -11.0819 2.00000 65 -10.9214 2.00000 66 -10.9050 2.00000 67 -10.8214 2.00000 68 -10.7053 2.00000 69 -10.5440 2.00000 70 -10.3708 2.00000 71 -10.3480 2.00000 72 -10.2395 2.00000 73 -10.2136 2.00000 74 -10.1962 2.00000 75 -10.1752 2.00000 76 -10.1628 2.00000 77 -10.0194 2.00000 78 -9.9939 2.00000 79 -9.8425 2.00000 80 -9.7873 2.00000 81 -9.7611 2.00000 82 -9.7545 2.00000 83 -9.4755 2.00000 84 -9.3735 2.00000 85 -9.2006 2.00000 86 -9.0626 2.00000 87 -8.7580 2.00000 88 -8.7502 2.00000 89 -8.6509 2.00000 90 -8.5933 2.00000 91 -8.4259 2.00000 92 -8.4144 2.00000 93 -8.3506 2.00000 94 -8.3478 2.00000 95 -8.2664 2.00000 96 -8.2572 2.00000 97 -8.1684 2.00000 98 -8.1539 2.00000 99 -8.1197 2.00000 100 -8.1056 2.00000 101 -8.0893 2.00000 102 -7.9961 2.00000 103 -7.9878 2.00000 104 -7.8740 2.00000 105 -7.8706 2.00000 106 -7.8184 2.00000 107 -7.8034 2.00000 108 -7.7252 2.00000 109 -7.7033 2.00000 110 -7.6669 2.00000 111 -7.6310 2.00000 112 -7.6281 2.00000 113 -7.5605 2.00000 114 -7.5230 2.00000 115 -7.4484 2.00000 116 -7.3201 2.00000 117 -7.1053 2.00000 118 -7.0084 2.00000 119 -6.9941 2.00000 120 -6.8240 2.00000 121 -6.7954 2.00000 122 -6.7675 2.00000 123 -6.6501 2.00000 124 -6.5233 2.00000 125 -6.4708 2.00000 126 -6.4279 2.00000 127 -6.4093 2.00000 128 -6.3707 2.00000 129 -6.2424 2.00000 130 -6.2261 2.00000 131 -6.1276 2.00000 132 -6.1144 2.00000 133 -5.5527 2.00000 134 -5.4585 2.00000 135 -5.3236 2.00000 136 -5.2313 2.00000 137 -5.1555 2.00000 138 -5.1482 2.00000 139 -4.9851 2.00000 140 -4.8758 2.00000 141 -4.7024 2.00000 142 -4.7020 2.00000 143 -4.6004 2.00000 144 -4.5838 2.00000 145 -4.5062 2.00000 146 -4.3697 2.00000 147 -4.2271 2.00000 148 -4.2212 2.00000 149 -4.1553 2.00000 150 -4.1549 2.00000 151 -4.1205 2.00000 152 -4.0058 2.00000 153 -3.7223 2.00000 154 -3.6773 2.00000 155 -2.7488 2.00000 156 -2.7462 2.00000 157 -2.6584 2.00000 158 -2.5628 2.00000 159 -2.4342 2.00000 160 -2.3993 2.00000 161 -0.5580 0.00000 162 -0.5130 0.00000 163 0.4211 0.00000 164 0.5658 0.00000 165 1.1239 0.00000 166 1.1788 0.00000 167 1.7726 0.00000 168 1.9345 0.00000 169 2.0661 0.00000 170 2.1336 0.00000 171 2.2407 0.00000 172 2.3983 0.00000 173 2.5369 0.00000 174 2.5672 0.00000 175 2.7663 0.00000 176 2.7945 0.00000 177 2.9025 0.00000 178 2.9598 0.00000 179 3.0852 0.00000 180 3.1369 0.00000 181 3.1955 0.00000 182 3.2160 0.00000 183 3.3712 0.00000 184 3.3909 0.00000 185 3.4614 0.00000 186 3.5867 0.00000 187 3.5959 0.00000 188 3.6849 0.00000 189 3.7289 0.00000 190 3.7745 0.00000 191 3.9613 0.00000 192 4.0211 0.00000 193 4.1687 0.00000 194 4.2070 0.00000 195 4.3034 0.00000 196 4.4012 0.00000 197 4.5383 0.00000 198 4.5598 0.00000 199 4.6937 0.00000 200 4.7019 0.00000 201 4.8171 0.00000 202 4.8237 0.00000 203 4.8517 0.00000 204 4.8893 0.00000 205 4.9690 0.00000 206 5.0698 0.00000 207 5.0892 0.00000 208 5.1573 0.00000 209 5.2484 0.00000 210 5.3617 0.00000 211 5.4070 0.00000 212 5.4504 0.00000 213 5.5257 0.00000 214 5.5379 0.00000 215 5.5705 0.00000 216 5.5886 0.00000 217 5.6680 0.00000 218 5.7235 0.00000 219 5.7629 0.00000 220 5.8030 0.00000 221 5.8043 0.00000 222 5.8961 0.00000 223 5.9204 0.00000 224 5.9894 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.976 -0.001 0.009 -0.009 -0.001 0.019 -0.018 -0.000 -0.001 6.909 -0.000 -0.001 10.345 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.002 -0.009 -0.001 0.001 6.909 -0.001 0.002 10.345 -0.000 -0.001 10.345 -0.001 -0.001 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.005 -0.018 -0.001 0.002 10.345 -0.002 0.003 14.567 -0.001 -0.001 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 0.000 -0.034 0.026 -0.000 0.004 -0.004 0.003 0.013 -0.010 -0.021 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.034 0.001 0.007 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.026 -0.002 0.001 -0.013 0.114 -0.000 0.002 -0.012 -0.009 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.005 0.013 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.010 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.021 0.001 -0.006 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288160 Edisp (eV): -5.44764 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81846.21309 82342.69392-88936.94032 -374.05158 228.58636 506.22415 Hartree 86582.49588 86965.23040-81075.46807 -239.25732 88.95943 304.39684 E(xc) -1471.33750 -1470.66908 -1473.82337 -0.61524 0.67160 1.49166 Local ************************165649.48632 599.84584 -273.93760 -776.15431 n-local -841.79375 -835.10599 -859.49391 -2.04531 -2.84773 1.38091 augment 207.54091 208.28075 219.84637 0.77672 -2.95522 -1.98404 Kinetic 6077.79084 6077.15684 6268.14644 13.57555 -38.72636 -34.23069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81784 -6.83002 -5.91346 0.14389 -0.13776 0.05177 ------------------------------------------------------------------------------------- Total 5.30102 2.20914 -1.42135 -1.62743 -0.38728 1.17629 in kB 4.57585 1.90693 -1.22691 -1.40481 -0.33430 1.01538 external pressure = 1.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.504E+01 -.173E+01 0.151E+03 -.410E+01 0.176E+01 -.152E+03 -.931E+00 -.264E-01 0.114E+01 0.247E-03 0.108E-03 0.106E-02 0.504E+01 -.173E+01 0.151E+03 -.410E+01 0.176E+01 -.152E+03 -.931E+00 -.264E-01 0.114E+01 0.247E-03 0.108E-03 0.106E-02 -.590E+01 0.180E+01 -.290E+03 0.570E+01 -.229E+01 0.289E+03 0.224E+00 0.472E+00 0.110E+01 -.321E-04 0.150E-04 0.692E-03 -.590E+01 0.180E+01 -.290E+03 0.570E+01 -.229E+01 0.289E+03 0.224E+00 0.472E+00 0.110E+01 -.321E-04 0.150E-04 0.692E-03 -.271E+01 -.189E+01 -.298E+03 0.226E+01 0.367E+01 0.292E+03 0.364E+00 -.164E+01 0.584E+01 0.977E-03 -.146E-02 0.124E-02 -.398E+01 0.529E+01 0.995E+03 0.230E+01 -.618E+01 -.999E+03 0.176E+01 0.777E+00 0.419E+01 -.150E-02 0.232E-02 0.302E-02 -.271E+01 -.189E+01 -.298E+03 0.226E+01 0.367E+01 0.292E+03 0.364E+00 -.164E+01 0.584E+01 0.977E-03 -.146E-02 0.124E-02 -.398E+01 0.529E+01 0.995E+03 0.230E+01 -.618E+01 -.999E+03 0.176E+01 0.777E+00 0.419E+01 -.150E-02 0.232E-02 0.302E-02 -.190E+03 0.122E+03 -.225E+03 0.227E+03 -.145E+03 0.218E+03 -.362E+02 0.227E+02 0.743E+01 0.232E-04 0.192E-02 0.246E-02 0.207E+03 -.115E+03 0.123E+04 -.242E+03 0.137E+03 -.126E+04 0.352E+02 -.224E+02 0.273E+02 0.321E-02 -.104E-01 0.514E-02 -.190E+03 0.122E+03 -.225E+03 0.227E+03 -.145E+03 0.218E+03 -.362E+02 0.227E+02 0.743E+01 0.232E-04 0.192E-02 0.246E-02 0.207E+03 -.115E+03 0.123E+04 -.242E+03 0.137E+03 -.126E+04 0.352E+02 -.224E+02 0.273E+02 0.321E-02 -.104E-01 0.514E-02 0.946E+01 -.827E+02 -.881E+03 -.103E+02 0.927E+02 0.912E+03 0.828E+00 -.101E+02 -.303E+02 -.478E-03 0.101E-02 0.258E-02 -.266E+02 0.235E+03 0.122E+04 0.319E+02 -.277E+03 -.125E+04 -.534E+01 0.416E+02 0.265E+02 0.494E-02 -.356E-02 0.580E-02 0.946E+01 -.827E+02 -.881E+03 -.103E+02 0.927E+02 0.912E+03 0.828E+00 -.101E+02 -.303E+02 -.478E-03 0.101E-02 0.258E-02 -.266E+02 0.235E+03 0.122E+04 0.319E+02 -.277E+03 -.125E+04 -.534E+01 0.416E+02 0.265E+02 0.494E-02 -.356E-02 0.580E-02 -.201E+02 -.211E+03 0.711E+01 0.241E+02 0.253E+03 -.361E+02 -.405E+01 -.419E+02 0.291E+02 0.677E-03 0.497E-02 -.534E-03 0.827E+02 0.754E+02 0.446E+03 -.922E+02 -.860E+02 -.414E+03 0.946E+01 0.106E+02 -.319E+02 0.100E-02 -.504E-02 0.134E-02 -.201E+02 -.211E+03 0.711E+01 0.241E+02 0.253E+03 -.361E+02 -.405E+01 -.419E+02 0.291E+02 0.677E-03 0.497E-02 -.534E-03 0.827E+02 0.754E+02 0.446E+03 -.922E+02 -.860E+02 -.414E+03 0.946E+01 0.106E+02 -.319E+02 0.100E-02 -.504E-02 0.134E-02 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.250E+02 0.130E+02 -.227E-02 0.365E-03 -.601E-03 -.226E+03 -.120E+03 0.104E+04 0.260E+03 0.142E+03 -.105E+04 -.334E+02 -.222E+02 0.781E+01 -.195E-03 -.385E-02 0.413E-02 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.250E+02 0.130E+02 -.227E-02 0.365E-03 -.601E-03 -.226E+03 -.120E+03 0.104E+04 0.260E+03 0.142E+03 -.105E+04 -.334E+02 -.222E+02 0.781E+01 -.195E-03 -.385E-02 0.413E-02 -.252E+01 -.184E+02 0.184E+03 -.133E+02 0.833E+01 -.218E+03 0.157E+02 0.101E+02 0.336E+02 -.696E-03 -.488E-02 0.170E-02 0.202E+02 0.159E+02 0.648E+03 -.205E+02 -.157E+02 -.616E+03 0.315E+00 -.159E+00 -.311E+02 0.650E-02 -.261E-02 -.221E-02 -.252E+01 -.184E+02 0.184E+03 -.133E+02 0.833E+01 -.218E+03 0.157E+02 0.101E+02 0.336E+02 -.696E-03 -.488E-02 0.170E-02 0.202E+02 0.159E+02 0.648E+03 -.205E+02 -.157E+02 -.616E+03 0.315E+00 -.159E+00 -.311E+02 0.650E-02 -.261E-02 -.221E-02 -.274E+02 0.596E+02 0.120E+03 0.558E+02 -.835E+02 -.100E+03 -.284E+02 0.240E+02 -.195E+02 -.224E-02 -.285E-02 -.301E-02 0.522E+02 -.480E+02 0.788E+03 -.792E+02 0.583E+02 -.781E+03 0.270E+02 -.103E+02 -.613E+01 0.288E-02 0.386E-02 0.370E-02 -.274E+02 0.596E+02 0.120E+03 0.558E+02 -.835E+02 -.100E+03 -.284E+02 0.240E+02 -.195E+02 -.224E-02 -.285E-02 -.301E-02 0.522E+02 -.480E+02 0.788E+03 -.792E+02 0.583E+02 -.781E+03 0.270E+02 -.103E+02 -.613E+01 0.288E-02 0.386E-02 0.370E-02 0.531E+02 -.285E+02 0.178E+03 -.757E+02 0.407E+02 -.149E+03 0.226E+02 -.122E+02 -.281E+02 -.280E-02 0.303E-02 0.377E-02 -.484E+02 -.188E+02 0.494E+03 0.348E+02 0.683E+01 -.466E+03 0.136E+02 0.120E+02 -.282E+02 0.299E-02 0.250E-02 0.415E-02 0.531E+02 -.285E+02 0.178E+03 -.757E+02 0.407E+02 -.149E+03 0.226E+02 -.122E+02 -.281E+02 -.280E-02 0.303E-02 0.377E-02 -.484E+02 -.188E+02 0.494E+03 0.348E+02 0.683E+01 -.466E+03 0.136E+02 0.120E+02 -.282E+02 0.299E-02 0.250E-02 0.415E-02 -.629E+01 0.994E+00 -.814E+03 -.107E+02 0.214E+01 0.843E+03 0.170E+02 -.314E+01 -.284E+02 -.157E-02 -.219E-02 0.529E-02 0.495E+02 -.106E+02 -.110E+04 -.680E+02 0.257E+02 0.113E+04 0.185E+02 -.152E+02 -.311E+02 -.266E-02 0.475E-03 0.360E-02 -.629E+01 0.994E+00 -.814E+03 -.107E+02 0.214E+01 0.843E+03 0.170E+02 -.314E+01 -.284E+02 -.157E-02 -.219E-02 0.529E-02 0.495E+02 -.106E+02 -.110E+04 -.680E+02 0.257E+02 0.113E+04 0.185E+02 -.152E+02 -.311E+02 -.266E-02 0.475E-03 0.360E-02 -.136E+01 -.276E+01 -.738E+03 0.184E+02 0.641E+01 0.765E+03 -.170E+02 -.365E+01 -.270E+02 0.140E-02 0.746E-03 0.357E-02 -.363E+02 0.113E+02 -.110E+04 0.562E+02 0.907E+01 0.113E+04 -.199E+02 -.204E+02 -.254E+02 -.693E-03 -.138E-02 -.118E-02 -.136E+01 -.276E+01 -.738E+03 0.184E+02 0.641E+01 0.765E+03 -.170E+02 -.365E+01 -.270E+02 0.140E-02 0.746E-03 0.357E-02 -.363E+02 0.113E+02 -.110E+04 0.562E+02 0.907E+01 0.113E+04 -.199E+02 -.204E+02 -.254E+02 -.693E-03 -.138E-02 -.118E-02 -.571E+02 -.196E+00 -.114E+04 0.958E+02 -.131E+02 0.113E+04 -.388E+02 0.132E+02 0.101E+02 0.424E-02 0.246E-02 -.222E-02 0.734E+01 -.786E+01 -.414E+03 -.611E+01 0.204E+02 0.441E+03 -.127E+01 -.126E+02 -.269E+02 0.651E-03 0.693E-03 0.187E-03 -.571E+02 -.196E+00 -.114E+04 0.958E+02 -.131E+02 0.113E+04 -.388E+02 0.132E+02 0.101E+02 0.424E-02 0.246E-02 -.222E-02 0.734E+01 -.786E+01 -.414E+03 -.611E+01 0.204E+02 0.441E+03 -.127E+01 -.126E+02 -.269E+02 0.651E-03 0.693E-03 0.187E-03 0.694E+01 -.603E+02 -.198E+02 -.856E+01 0.672E+02 0.242E+02 0.163E+01 -.692E+01 -.438E+01 -.486E-04 -.453E-05 0.292E-03 -.557E+01 0.251E+02 0.174E+03 0.814E+01 -.296E+02 -.178E+03 -.253E+01 0.441E+01 0.436E+01 -.710E-04 0.274E-03 0.794E-03 0.694E+01 -.603E+02 -.198E+02 -.856E+01 0.672E+02 0.242E+02 0.163E+01 -.692E+01 -.438E+01 -.486E-04 -.453E-05 0.292E-03 -.557E+01 0.251E+02 0.174E+03 0.814E+01 -.296E+02 -.178E+03 -.253E+01 0.441E+01 0.436E+01 -.710E-04 0.274E-03 0.794E-03 -.479E+02 0.246E+02 -.955E+01 0.540E+02 -.288E+02 0.132E+02 -.610E+01 0.415E+01 -.361E+01 -.249E-03 -.101E-03 0.766E-05 0.226E+02 -.108E+02 0.173E+03 -.261E+02 0.142E+02 -.177E+03 0.358E+01 -.337E+01 0.420E+01 0.334E-03 -.129E-03 0.564E-03 -.479E+02 0.246E+02 -.955E+01 0.540E+02 -.288E+02 0.132E+02 -.610E+01 0.415E+01 -.361E+01 -.249E-03 -.101E-03 0.766E-05 0.226E+02 -.108E+02 0.173E+03 -.261E+02 0.142E+02 -.177E+03 0.358E+01 -.337E+01 0.420E+01 0.334E-03 -.129E-03 0.564E-03 0.557E+02 0.315E+02 0.878E+02 -.614E+02 -.339E+02 -.933E+02 0.570E+01 0.250E+01 0.537E+01 0.219E-03 -.117E-03 0.638E-03 -.359E+02 -.231E+02 0.109E+03 0.423E+02 0.270E+02 -.108E+03 -.632E+01 -.392E+01 -.113E+01 -.398E-03 -.676E-04 0.576E-03 0.557E+02 0.315E+02 0.878E+02 -.614E+02 -.339E+02 -.933E+02 0.570E+01 0.250E+01 0.537E+01 0.219E-03 -.117E-03 0.638E-03 -.359E+02 -.231E+02 0.109E+03 0.423E+02 0.270E+02 -.108E+03 -.632E+01 -.392E+01 -.113E+01 -.398E-03 -.676E-04 0.576E-03 0.168E+02 -.621E+02 0.193E+01 -.187E+02 0.699E+02 -.294E+00 0.187E+01 -.781E+01 -.163E+01 -.482E-04 0.997E-04 0.190E-03 -.137E+02 0.305E+02 0.193E+03 0.149E+02 -.366E+02 -.197E+03 -.120E+01 0.610E+01 0.439E+01 0.445E-04 0.282E-03 0.611E-03 0.168E+02 -.621E+02 0.193E+01 -.187E+02 0.699E+02 -.294E+00 0.187E+01 -.781E+01 -.163E+01 -.482E-04 0.997E-04 0.190E-03 -.137E+02 0.305E+02 0.193E+03 0.149E+02 -.366E+02 -.197E+03 -.120E+01 0.610E+01 0.439E+01 0.445E-04 0.282E-03 0.611E-03 -.726E+02 -.106E+02 0.646E+02 0.803E+02 0.110E+02 -.667E+02 -.772E+01 -.422E+00 0.216E+01 0.228E-03 0.235E-03 0.472E-03 0.202E+01 -.556E+01 0.157E+03 -.538E+01 0.614E+01 -.161E+03 0.338E+01 -.529E+00 0.463E+01 0.165E-03 -.131E-04 0.567E-03 -.726E+02 -.106E+02 0.646E+02 0.803E+02 0.110E+02 -.667E+02 -.772E+01 -.422E+00 0.216E+01 0.228E-03 0.235E-03 0.472E-03 0.202E+01 -.556E+01 0.157E+03 -.538E+01 0.614E+01 -.161E+03 0.338E+01 -.529E+00 0.463E+01 0.165E-03 -.131E-04 0.567E-03 0.266E+02 0.247E+02 0.778E+02 -.286E+02 -.286E+02 -.814E+02 0.204E+01 0.387E+01 0.357E+01 -.119E-03 0.213E-03 0.716E-03 -.603E+02 -.323E+02 0.114E+03 0.673E+02 0.360E+02 -.116E+03 -.694E+01 -.361E+01 0.191E+01 -.904E-04 -.208E-03 0.696E-03 0.266E+02 0.247E+02 0.778E+02 -.286E+02 -.286E+02 -.814E+02 0.204E+01 0.387E+01 0.357E+01 -.119E-03 0.213E-03 0.716E-03 -.603E+02 -.323E+02 0.114E+03 0.673E+02 0.360E+02 -.116E+03 -.694E+01 -.361E+01 0.191E+01 -.904E-04 -.208E-03 0.696E-03 0.667E+00 -.181E+02 -.523E+02 -.165E+01 0.222E+02 0.470E+02 0.102E+01 -.411E+01 0.535E+01 -.200E-03 0.354E-03 -.117E-03 0.233E+02 0.586E+02 -.136E+03 -.241E+02 -.654E+02 0.133E+03 0.786E+00 0.683E+01 0.326E+01 -.357E-04 -.123E-03 0.376E-03 0.667E+00 -.181E+02 -.523E+02 -.165E+01 0.222E+02 0.470E+02 0.102E+01 -.411E+01 0.535E+01 -.200E-03 0.354E-03 -.117E-03 0.233E+02 0.586E+02 -.136E+03 -.241E+02 -.654E+02 0.133E+03 0.786E+00 0.683E+01 0.326E+01 -.357E-04 -.123E-03 0.376E-03 -.487E+02 0.172E+02 -.109E+03 0.548E+02 -.214E+02 0.108E+03 -.606E+01 0.422E+01 0.164E+01 0.127E-03 -.236E-03 0.326E-03 -.448E+02 -.205E+02 -.148E+03 0.509E+02 0.229E+02 0.144E+03 -.606E+01 -.238E+01 0.317E+01 0.861E-04 0.763E-04 0.285E-03 -.487E+02 0.172E+02 -.109E+03 0.548E+02 -.214E+02 0.108E+03 -.606E+01 0.422E+01 0.164E+01 0.127E-03 -.236E-03 0.326E-03 -.448E+02 -.205E+02 -.148E+03 0.509E+02 0.229E+02 0.144E+03 -.606E+01 -.238E+01 0.317E+01 0.861E-04 0.763E-04 0.285E-03 0.479E+02 0.155E+02 -.103E+03 -.540E+02 -.196E+02 0.101E+03 0.615E+01 0.419E+01 0.130E+01 0.384E-04 -.792E-04 0.278E-03 0.492E+02 -.148E+02 -.147E+03 -.555E+02 0.167E+02 0.144E+03 0.627E+01 -.194E+01 0.347E+01 0.283E-03 -.181E-03 0.351E-03 0.479E+02 0.155E+02 -.103E+03 -.540E+02 -.196E+02 0.101E+03 0.615E+01 0.419E+01 0.130E+01 0.384E-04 -.792E-04 0.278E-03 0.492E+02 -.148E+02 -.147E+03 -.555E+02 0.167E+02 0.144E+03 0.627E+01 -.194E+01 0.347E+01 0.283E-03 -.181E-03 0.351E-03 -.395E+01 -.141E+02 -.365E+02 0.518E+01 0.179E+02 0.309E+02 -.127E+01 -.379E+01 0.556E+01 0.114E-03 0.705E-04 0.172E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.774E+02 0.165E+03 -.403E+00 0.771E+01 0.147E+01 -.474E-04 0.319E-03 0.377E-03 -.395E+01 -.141E+02 -.365E+02 0.518E+01 0.179E+02 0.309E+02 -.127E+01 -.379E+01 0.556E+01 0.114E-03 0.705E-04 0.172E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.774E+02 0.165E+03 -.403E+00 0.771E+01 0.147E+01 -.474E-04 0.319E-03 0.377E-03 0.235E+02 -.731E+02 -.184E+03 -.263E+02 0.807E+02 0.183E+03 0.280E+01 -.766E+01 0.111E+01 0.132E-03 0.168E-03 0.238E-03 0.402E+02 0.940E+01 -.745E+00 -.468E+02 -.108E+02 -.367E+01 0.662E+01 0.138E+01 0.441E+01 -.759E-04 -.158E-04 0.898E-04 0.235E+02 -.731E+02 -.184E+03 -.263E+02 0.807E+02 0.183E+03 0.280E+01 -.766E+01 0.111E+01 0.132E-03 0.168E-03 0.238E-03 0.402E+02 0.940E+01 -.745E+00 -.468E+02 -.108E+02 -.367E+01 0.662E+01 0.138E+01 0.441E+01 -.759E-04 -.158E-04 0.898E-04 0.545E+02 0.365E+02 -.238E+03 -.597E+02 -.406E+02 0.243E+03 0.541E+01 0.412E+01 -.474E+01 -.230E-03 -.909E-04 0.596E-03 -.326E+02 0.174E+02 -.891E+01 0.389E+02 -.197E+02 0.491E+01 -.630E+01 0.238E+01 0.396E+01 0.499E-04 0.324E-04 0.661E-04 0.545E+02 0.365E+02 -.238E+03 -.597E+02 -.406E+02 0.243E+03 0.541E+01 0.412E+01 -.474E+01 -.230E-03 -.909E-04 0.596E-03 -.326E+02 0.174E+02 -.891E+01 0.389E+02 -.197E+02 0.491E+01 -.630E+01 0.238E+01 0.396E+01 0.499E-04 0.324E-04 0.661E-04 ----------------------------------------------------------------------------------------------- -.162E+02 0.200E+02 0.194E+03 -.263E-12 0.369E-12 -.277E-12 0.162E+02 -.199E+02 -.194E+03 0.296E-01 -.260E-01 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03115 -0.18938 15.17061 0.041113 0.007580 0.010129 3.57408 4.76091 15.17061 0.041113 0.007580 0.010129 6.74049 9.19208 21.22996 0.012780 -0.019103 -0.010119 3.13526 4.24178 21.22996 0.012780 -0.019103 -0.010119 3.16391 8.16221 18.99711 -0.074886 0.142666 -0.089152 4.12928 1.37255 12.86232 0.080578 -0.102950 -0.012844 6.76915 3.21192 18.99711 -0.074886 0.142666 -0.089152 0.52405 6.32285 12.86232 0.080578 -0.102950 -0.012844 0.79342 2.39059 18.87989 0.035382 -0.006709 0.013789 6.65676 7.08631 12.23169 -0.037053 0.003617 -0.002153 4.39865 7.34088 18.87989 0.035382 -0.006709 0.013789 3.05152 2.13601 12.23169 -0.037053 0.003617 -0.002153 3.11584 8.65908 20.49079 0.002374 -0.014724 0.019885 4.37648 0.06174 12.25098 -0.016525 0.075887 0.005120 6.72107 3.70879 20.49079 0.002374 -0.014724 0.019885 0.77124 5.01203 12.25098 -0.016525 0.075887 0.005120 3.19249 9.35588 18.17922 0.005933 -0.087878 0.073393 3.72335 1.09058 14.33840 0.016170 -0.050328 -0.016025 6.79772 4.40558 18.17922 0.005933 -0.087878 0.073393 0.11812 6.04087 14.33840 0.016170 -0.050328 -0.016025 1.97947 7.30120 18.77709 0.026499 0.017271 0.008445 5.38777 2.20002 12.90663 -0.067707 -0.001304 -0.019700 5.58470 2.35090 18.77709 0.026499 0.017271 0.008445 1.78253 7.15032 12.90663 -0.067707 -0.001304 -0.019700 1.27254 0.61852 16.63351 -0.075412 0.092051 0.047699 5.72710 8.68062 14.06063 -0.009899 0.057991 0.079044 4.87778 5.56881 16.63351 -0.075412 0.092051 0.047699 2.12186 3.73033 14.06063 -0.009899 0.057991 0.079044 1.90722 4.93976 16.50889 0.032263 0.067423 0.030459 5.05867 4.66070 13.86674 -0.059809 -0.026179 -0.008679 5.51245 -0.01054 16.50889 0.032263 0.067423 0.030459 1.45344 9.61099 13.86674 -0.059809 -0.026179 -0.008679 0.71780 7.83743 16.00580 -0.004218 -0.011346 -0.006979 6.95507 1.89648 14.84153 -0.033503 -0.033839 0.057761 4.32304 2.88713 16.00580 -0.004218 -0.011346 -0.006979 3.34983 6.84677 14.84153 -0.033503 -0.033839 0.057761 1.11702 0.60842 20.77421 -0.012881 -0.019545 -0.041168 1.02859 7.81758 21.91129 -0.023817 -0.038652 0.001221 4.72225 5.55871 20.77421 -0.012881 -0.019545 -0.041168 4.63383 2.86729 21.91129 -0.023817 -0.038652 0.001221 1.54850 5.48991 20.55757 0.000483 -0.000507 -0.050287 1.62246 3.01473 22.02703 -0.014221 0.000848 -0.031881 5.15374 0.53961 20.55757 0.000483 -0.000507 -0.050287 5.22769 7.96503 22.02703 -0.014221 0.000848 -0.031881 2.85471 5.35793 23.05276 -0.080588 -0.029587 0.093673 3.22185 3.39590 19.40154 -0.036575 0.024631 -0.033891 6.45995 0.40763 23.05276 -0.080588 -0.029587 0.093673 6.82708 8.34620 19.40154 -0.036575 0.024631 -0.033891 1.09773 1.41815 17.16050 -0.019348 -0.045724 -0.077200 6.12032 8.01610 13.40105 0.043259 -0.065789 -0.083666 4.70297 6.36844 17.16050 -0.019348 -0.045724 -0.077200 2.51508 3.06581 13.40105 0.043259 -0.065789 -0.083666 1.99524 0.13935 17.08346 0.020986 -0.041000 0.038016 5.16854 9.22263 13.39715 0.029369 -0.036105 0.014185 5.60047 5.08965 17.08346 0.020986 -0.041000 0.038016 1.56331 4.27234 13.39715 0.029369 -0.036105 0.014185 1.21613 4.65798 15.87095 -0.064790 0.049784 -0.043035 5.90326 5.16447 14.00904 0.065160 0.022488 0.010103 4.82137 9.60828 15.87095 -0.064790 0.049784 -0.043035 2.29803 0.21418 14.00904 0.065160 0.022488 0.010103 1.67212 5.87406 16.69162 0.003709 -0.048561 -0.018237 5.23242 3.85996 13.30364 0.003114 -0.006500 -0.016063 5.27735 0.92376 16.69162 0.003709 -0.048561 -0.018237 1.62718 8.81025 13.30364 0.003114 -0.006500 -0.016063 1.66306 7.88510 15.73665 -0.030295 0.026005 0.001659 6.34724 1.99872 14.00570 0.006862 0.044708 -0.018298 5.26830 2.93481 15.73665 -0.030295 0.026005 0.001659 2.74200 6.94902 14.00570 0.006862 0.044708 -0.018298 0.37466 7.12144 15.32749 -0.011037 -0.010617 -0.005055 0.58998 2.33694 14.59793 0.009804 0.047458 -0.034773 3.97989 2.17115 15.32749 -0.011037 -0.010617 -0.005055 4.19522 7.28723 14.59793 0.009804 0.047458 -0.034773 0.97191 1.21695 19.97408 0.022370 -0.019556 0.032080 0.93302 6.92847 21.47377 0.000261 0.040986 0.027455 4.57714 6.16724 19.97408 0.022370 -0.019556 0.032080 4.53825 1.97818 21.47377 0.000261 0.040986 0.027455 1.91120 0.05334 20.54694 0.004270 -0.001033 0.015299 1.86425 8.13771 21.45747 -0.008290 0.002503 0.018673 5.51644 5.00363 20.54694 0.004270 -0.001033 0.015299 5.46948 3.18741 21.45747 -0.008290 0.002503 0.018673 0.74236 4.93732 20.37382 0.028915 0.056251 0.003017 0.78152 3.26483 21.54854 0.026431 -0.016858 -0.011035 4.34759 -0.01297 20.37382 0.028915 0.056251 0.003017 4.38676 8.21513 21.54854 0.026431 -0.016858 -0.011035 1.72847 6.05289 19.73306 -0.033623 -0.005893 0.048014 1.66793 2.04671 21.82911 0.000955 0.004801 -0.013494 5.33370 1.10259 19.73306 -0.033623 -0.005893 0.048014 5.27317 6.99700 21.82911 0.000955 0.004801 -0.013494 2.50021 6.26268 22.92706 -0.001935 -0.114963 0.053277 2.42003 3.22243 18.85838 0.019313 -0.006528 0.023075 6.10544 1.31238 22.92706 -0.001935 -0.114963 0.053277 6.02527 8.17272 18.85838 0.019313 -0.006528 0.023075 -1.40814 -0.05650 23.60848 0.176984 0.063607 -0.075677 0.41246 8.04049 18.89843 0.001072 0.013222 -0.006062 2.19710 4.89380 23.60848 0.176984 0.063607 -0.075677 4.01769 3.09020 18.89843 0.001072 0.013222 -0.006062 ----------------------------------------------------------------------------------- total drift: -0.003043 0.001680 0.002417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0138068460 eV energy without entropy= -505.0138068460 energy(sigma->0) = -505.01380685 d Force = 0.2596094E-02[-0.280E-03, 0.547E-02] d Energy = 0.2597132E-02-0.104E-05 d Force =-0.3779238E+01[-0.378E+01,-0.378E+01] d Ewald =-0.3779223E+01-0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 479( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1535480E-02 (-0.2413146E-01) number of electron 319.9999991 magnetization augmentation part 24.2886188 magnetization free energy = -0.499567702310E+03 energy without entropy= -0.499567702310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 479( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5351565E-03 (-0.6135700E-03) number of electron 319.9999991 magnetization augmentation part 24.2881654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9146 0.9146 free energy = -0.499568237466E+03 energy without entropy= -0.499568237466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 479( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3937312E-04 (-0.1571671E-04) number of electron 319.9999991 magnetization augmentation part 24.2882798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 1.0455 1.4588 free energy = -0.499568198093E+03 energy without entropy= -0.499568198093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 479( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4703899E-05 (-0.7679540E-05) number of electron 319.9999991 magnetization augmentation part 24.2882798 magnetization free energy = -0.499568193389E+03 energy without entropy= -0.499568193389E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6517 2 -41.6517 3 -44.7477 4 -44.7477 5-100.1220 6 -96.4809 7-100.1220 8 -96.4809 9 -79.8893 10 -75.9879 11 -79.8893 12 -75.9879 13 -80.2387 14 -75.9834 15 -80.2387 16 -75.9834 17 -79.4423 18 -76.4444 19 -79.4423 20 -76.4444 21 -79.8239 22 -76.3357 23 -79.8239 24 -76.3357 25 -78.4749 26 -76.9406 27 -78.4749 28 -76.9406 29 -78.5445 30 -76.8800 31 -78.5445 32 -76.8800 33 -77.5931 34 -77.3984 35 -77.5931 36 -77.3984 37 -80.8069 38 -80.7168 39 -80.8069 40 -80.7168 41 -80.7164 42 -80.7347 43 -80.7164 44 -80.7347 45 -81.3793 46 -79.9799 47 -81.3793 48 -79.9799 49 -42.4620 50 -39.8904 51 -42.4620 52 -39.8904 53 -42.2225 54 -39.7808 55 -42.2225 56 -39.7808 57 -42.0896 58 -40.2282 59 -42.0896 60 -40.2282 61 -42.2662 62 -40.1556 63 -42.2662 64 -40.1556 65 -41.5475 66 -39.9122 67 -41.5475 68 -39.9122 69 -40.1025 70 -41.1146 71 -40.1025 72 -41.1146 73 -43.6608 74 -44.1985 75 -43.6608 76 -44.1985 77 -44.2257 78 -44.0464 79 -44.2257 80 -44.0464 81 -44.1616 82 -44.1099 83 -44.1616 84 -44.1099 85 -43.5505 86 -44.2568 87 -43.5505 88 -44.2568 89 -45.0917 90 -43.4194 91 -45.0917 92 -43.4194 93 -45.1621 94 -43.2645 95 -45.1621 96 -43.2645 E-fermi : -2.0999 XC(G=0): -4.2096 alpha+bet : -3.1374 Fermi energy: -2.0998840695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5807 2.00000 2 -28.5621 2.00000 3 -26.0998 2.00000 4 -26.0715 2.00000 5 -25.7211 2.00000 6 -25.6445 2.00000 7 -25.5492 2.00000 8 -25.4928 2.00000 9 -25.4777 2.00000 10 -25.2600 2.00000 11 -25.1259 2.00000 12 -25.0931 2.00000 13 -24.9546 2.00000 14 -24.9297 2.00000 15 -24.6801 2.00000 16 -24.6729 2.00000 17 -24.4436 2.00000 18 -24.4236 2.00000 19 -24.4007 2.00000 20 -24.3668 2.00000 21 -24.1790 2.00000 22 -24.0921 2.00000 23 -23.3097 2.00000 24 -23.2840 2.00000 25 -23.1990 2.00000 26 -23.1977 2.00000 27 -22.2844 2.00000 28 -22.2753 2.00000 29 -21.9788 2.00000 30 -21.9781 2.00000 31 -21.6995 2.00000 32 -21.5882 2.00000 33 -21.5090 2.00000 34 -21.4735 2.00000 35 -20.8941 2.00000 36 -20.7077 2.00000 37 -20.7020 2.00000 38 -20.6278 2.00000 39 -20.5159 2.00000 40 -20.4710 2.00000 41 -14.8796 2.00000 42 -14.5194 2.00000 43 -13.9704 2.00000 44 -13.8579 2.00000 45 -13.7927 2.00000 46 -13.7585 2.00000 47 -13.5322 2.00000 48 -13.2431 2.00000 49 -12.9587 2.00000 50 -12.8869 2.00000 51 -12.8469 2.00000 52 -12.8418 2.00000 53 -12.6504 2.00000 54 -12.6374 2.00000 55 -12.0237 2.00000 56 -11.8920 2.00000 57 -11.8428 2.00000 58 -11.6747 2.00000 59 -11.6438 2.00000 60 -11.2621 2.00000 61 -11.2073 2.00000 62 -11.1423 2.00000 63 -11.1297 2.00000 64 -11.0240 2.00000 65 -10.9459 2.00000 66 -10.9175 2.00000 67 -10.7737 2.00000 68 -10.6759 2.00000 69 -10.5443 2.00000 70 -10.5394 2.00000 71 -10.3836 2.00000 72 -10.3609 2.00000 73 -10.2893 2.00000 74 -10.2515 2.00000 75 -10.2144 2.00000 76 -10.0540 2.00000 77 -10.0030 2.00000 78 -9.8851 2.00000 79 -9.8362 2.00000 80 -9.8290 2.00000 81 -9.7793 2.00000 82 -9.6874 2.00000 83 -9.5353 2.00000 84 -9.4072 2.00000 85 -9.1045 2.00000 86 -8.9660 2.00000 87 -8.8663 2.00000 88 -8.6643 2.00000 89 -8.5757 2.00000 90 -8.5361 2.00000 91 -8.4756 2.00000 92 -8.4721 2.00000 93 -8.3968 2.00000 94 -8.3743 2.00000 95 -8.3298 2.00000 96 -8.2505 2.00000 97 -8.2463 2.00000 98 -8.1363 2.00000 99 -8.0267 2.00000 100 -8.0216 2.00000 101 -8.0139 2.00000 102 -7.9601 2.00000 103 -7.9415 2.00000 104 -7.9000 2.00000 105 -7.8726 2.00000 106 -7.8709 2.00000 107 -7.7965 2.00000 108 -7.7825 2.00000 109 -7.7324 2.00000 110 -7.6910 2.00000 111 -7.6126 2.00000 112 -7.5898 2.00000 113 -7.5449 2.00000 114 -7.4958 2.00000 115 -7.4197 2.00000 116 -7.2457 2.00000 117 -7.1360 2.00000 118 -6.9764 2.00000 119 -6.9525 2.00000 120 -6.8030 2.00000 121 -6.7917 2.00000 122 -6.7532 2.00000 123 -6.7190 2.00000 124 -6.6743 2.00000 125 -6.4618 2.00000 126 -6.4426 2.00000 127 -6.3202 2.00000 128 -6.2842 2.00000 129 -6.2492 2.00000 130 -6.2278 2.00000 131 -6.0802 2.00000 132 -6.0309 2.00000 133 -5.5051 2.00000 134 -5.4379 2.00000 135 -5.3348 2.00000 136 -5.2445 2.00000 137 -5.2374 2.00000 138 -5.1401 2.00000 139 -5.0415 2.00000 140 -4.8119 2.00000 141 -4.7350 2.00000 142 -4.6850 2.00000 143 -4.5526 2.00000 144 -4.5435 2.00000 145 -4.4120 2.00000 146 -4.4053 2.00000 147 -4.2326 2.00000 148 -4.2300 2.00000 149 -4.2019 2.00000 150 -4.1473 2.00000 151 -4.0696 2.00000 152 -4.0637 2.00000 153 -3.7508 2.00000 154 -3.6697 2.00000 155 -2.7662 2.00000 156 -2.7354 2.00000 157 -2.6643 2.00000 158 -2.5579 2.00000 159 -2.4198 2.00000 160 -2.4040 2.00000 161 -1.3189 0.00000 162 0.0468 0.00000 163 0.2180 0.00000 164 0.6056 0.00000 165 1.1978 0.00000 166 1.4434 0.00000 167 1.8968 0.00000 168 1.9139 0.00000 169 1.9972 0.00000 170 2.1022 0.00000 171 2.1467 0.00000 172 2.3405 0.00000 173 2.4851 0.00000 174 2.5281 0.00000 175 2.6430 0.00000 176 2.7959 0.00000 177 2.8974 0.00000 178 2.9000 0.00000 179 2.9763 0.00000 180 3.0953 0.00000 181 3.1340 0.00000 182 3.2216 0.00000 183 3.2947 0.00000 184 3.3562 0.00000 185 3.4211 0.00000 186 3.5729 0.00000 187 3.6301 0.00000 188 3.7888 0.00000 189 3.8570 0.00000 190 3.9023 0.00000 191 3.9450 0.00000 192 4.0522 0.00000 193 4.0938 0.00000 194 4.1462 0.00000 195 4.2323 0.00000 196 4.2778 0.00000 197 4.2980 0.00000 198 4.4656 0.00000 199 4.4903 0.00000 200 4.6085 0.00000 201 4.8748 0.00000 202 4.9407 0.00000 203 5.0811 0.00000 204 5.1194 0.00000 205 5.1489 0.00000 206 5.1624 0.00000 207 5.2584 0.00000 208 5.3037 0.00000 209 5.3691 0.00000 210 5.3846 0.00000 211 5.4133 0.00000 212 5.4834 0.00000 213 5.4917 0.00000 214 5.5179 0.00000 215 5.6266 0.00000 216 5.6573 0.00000 217 5.6705 0.00000 218 5.7650 0.00000 219 5.7688 0.00000 220 5.8037 0.00000 221 5.8150 0.00000 222 5.9021 0.00000 223 6.0231 0.00000 224 6.0593 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5740 2.00000 2 -28.5647 2.00000 3 -26.0910 2.00000 4 -26.0768 2.00000 5 -25.7108 2.00000 6 -25.6760 2.00000 7 -25.5276 2.00000 8 -25.4934 2.00000 9 -25.4408 2.00000 10 -25.3252 2.00000 11 -25.1270 2.00000 12 -25.1099 2.00000 13 -24.9478 2.00000 14 -24.9353 2.00000 15 -24.7307 2.00000 16 -24.7186 2.00000 17 -24.4819 2.00000 18 -24.4651 2.00000 19 -24.2802 2.00000 20 -24.2650 2.00000 21 -24.1594 2.00000 22 -24.0991 2.00000 23 -23.3040 2.00000 24 -23.2910 2.00000 25 -23.1990 2.00000 26 -23.1983 2.00000 27 -22.2790 2.00000 28 -22.2748 2.00000 29 -22.0063 2.00000 30 -22.0036 2.00000 31 -21.6612 2.00000 32 -21.5706 2.00000 33 -21.5278 2.00000 34 -21.4681 2.00000 35 -20.8365 2.00000 36 -20.7423 2.00000 37 -20.6865 2.00000 38 -20.6486 2.00000 39 -20.5106 2.00000 40 -20.4901 2.00000 41 -14.8480 2.00000 42 -14.6828 2.00000 43 -13.9628 2.00000 44 -13.8964 2.00000 45 -13.7949 2.00000 46 -13.7747 2.00000 47 -13.4003 2.00000 48 -13.2894 2.00000 49 -13.1285 2.00000 50 -13.1267 2.00000 51 -12.8433 2.00000 52 -12.8221 2.00000 53 -12.5814 2.00000 54 -12.5219 2.00000 55 -11.9647 2.00000 56 -11.9519 2.00000 57 -11.6344 2.00000 58 -11.5492 2.00000 59 -11.5350 2.00000 60 -11.3198 2.00000 61 -11.1757 2.00000 62 -11.1404 2.00000 63 -11.1348 2.00000 64 -11.0670 2.00000 65 -10.9239 2.00000 66 -10.9217 2.00000 67 -10.8020 2.00000 68 -10.6755 2.00000 69 -10.4939 2.00000 70 -10.4892 2.00000 71 -10.3121 2.00000 72 -10.2932 2.00000 73 -10.2387 2.00000 74 -10.2094 2.00000 75 -10.1771 2.00000 76 -10.1166 2.00000 77 -10.0719 2.00000 78 -9.9925 2.00000 79 -9.8441 2.00000 80 -9.7762 2.00000 81 -9.7685 2.00000 82 -9.6636 2.00000 83 -9.4937 2.00000 84 -9.4490 2.00000 85 -9.1098 2.00000 86 -9.0280 2.00000 87 -8.8295 2.00000 88 -8.7082 2.00000 89 -8.6192 2.00000 90 -8.5585 2.00000 91 -8.4567 2.00000 92 -8.3880 2.00000 93 -8.3770 2.00000 94 -8.3411 2.00000 95 -8.2785 2.00000 96 -8.2470 2.00000 97 -8.1779 2.00000 98 -8.1367 2.00000 99 -8.1230 2.00000 100 -8.0686 2.00000 101 -8.0569 2.00000 102 -8.0129 2.00000 103 -8.0019 2.00000 104 -7.9730 2.00000 105 -7.8978 2.00000 106 -7.8222 2.00000 107 -7.8037 2.00000 108 -7.7264 2.00000 109 -7.7009 2.00000 110 -7.6675 2.00000 111 -7.6243 2.00000 112 -7.6078 2.00000 113 -7.5491 2.00000 114 -7.5410 2.00000 115 -7.4727 2.00000 116 -7.4489 2.00000 117 -7.0414 2.00000 118 -7.0114 2.00000 119 -6.8791 2.00000 120 -6.8127 2.00000 121 -6.7894 2.00000 122 -6.7626 2.00000 123 -6.6503 2.00000 124 -6.6080 2.00000 125 -6.4601 2.00000 126 -6.4542 2.00000 127 -6.3829 2.00000 128 -6.3287 2.00000 129 -6.2476 2.00000 130 -6.2260 2.00000 131 -6.1380 2.00000 132 -6.1178 2.00000 133 -5.5231 2.00000 134 -5.4793 2.00000 135 -5.3202 2.00000 136 -5.2533 2.00000 137 -5.1720 2.00000 138 -5.1294 2.00000 139 -4.9750 2.00000 140 -4.8685 2.00000 141 -4.7293 2.00000 142 -4.7176 2.00000 143 -4.5697 2.00000 144 -4.5695 2.00000 145 -4.4388 2.00000 146 -4.4352 2.00000 147 -4.2651 2.00000 148 -4.2534 2.00000 149 -4.1711 2.00000 150 -4.1079 2.00000 151 -4.0606 2.00000 152 -4.0400 2.00000 153 -3.7253 2.00000 154 -3.6819 2.00000 155 -2.7531 2.00000 156 -2.7394 2.00000 157 -2.6368 2.00000 158 -2.5829 2.00000 159 -2.4214 2.00000 160 -2.4120 2.00000 161 -0.9227 0.00000 162 -0.1016 0.00000 163 0.5527 0.00000 164 0.6608 0.00000 165 0.9608 0.00000 166 1.4158 0.00000 167 1.6428 0.00000 168 1.7403 0.00000 169 1.9157 0.00000 170 2.1692 0.00000 171 2.2332 0.00000 172 2.4066 0.00000 173 2.5406 0.00000 174 2.5945 0.00000 175 2.6255 0.00000 176 2.7083 0.00000 177 2.8569 0.00000 178 2.9760 0.00000 179 3.0684 0.00000 180 3.1187 0.00000 181 3.1491 0.00000 182 3.1916 0.00000 183 3.3522 0.00000 184 3.4082 0.00000 185 3.4361 0.00000 186 3.5732 0.00000 187 3.5893 0.00000 188 3.6341 0.00000 189 3.7600 0.00000 190 3.8898 0.00000 191 4.0839 0.00000 192 4.1395 0.00000 193 4.2256 0.00000 194 4.3025 0.00000 195 4.3239 0.00000 196 4.4422 0.00000 197 4.4672 0.00000 198 4.5070 0.00000 199 4.5914 0.00000 200 4.6679 0.00000 201 4.6994 0.00000 202 4.8506 0.00000 203 4.9052 0.00000 204 4.9880 0.00000 205 4.9924 0.00000 206 5.1640 0.00000 207 5.1864 0.00000 208 5.2367 0.00000 209 5.2618 0.00000 210 5.3115 0.00000 211 5.3381 0.00000 212 5.3968 0.00000 213 5.4966 0.00000 214 5.5863 0.00000 215 5.6433 0.00000 216 5.6606 0.00000 217 5.7403 0.00000 218 5.7907 0.00000 219 5.8008 0.00000 220 5.8629 0.00000 221 5.9134 0.00000 222 5.9248 0.00000 223 5.9823 0.00000 224 6.0362 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5714 2.00000 2 -28.5714 2.00000 3 -26.0846 2.00000 4 -26.0846 2.00000 5 -25.6834 2.00000 6 -25.6834 2.00000 7 -25.5736 2.00000 8 -25.5736 2.00000 9 -25.2816 2.00000 10 -25.2816 2.00000 11 -25.1504 2.00000 12 -25.1504 2.00000 13 -24.9423 2.00000 14 -24.9423 2.00000 15 -24.6750 2.00000 16 -24.6750 2.00000 17 -24.4328 2.00000 18 -24.4328 2.00000 19 -24.3820 2.00000 20 -24.3820 2.00000 21 -24.1335 2.00000 22 -24.1335 2.00000 23 -23.2968 2.00000 24 -23.2968 2.00000 25 -23.1989 2.00000 26 -23.1989 2.00000 27 -22.2796 2.00000 28 -22.2796 2.00000 29 -21.9786 2.00000 30 -21.9786 2.00000 31 -21.6150 2.00000 32 -21.6150 2.00000 33 -21.5337 2.00000 34 -21.5337 2.00000 35 -20.7895 2.00000 36 -20.7895 2.00000 37 -20.6607 2.00000 38 -20.6607 2.00000 39 -20.4953 2.00000 40 -20.4953 2.00000 41 -14.7454 2.00000 42 -14.7454 2.00000 43 -13.8542 2.00000 44 -13.8542 2.00000 45 -13.6740 2.00000 46 -13.6740 2.00000 47 -13.5174 2.00000 48 -13.5174 2.00000 49 -12.9323 2.00000 50 -12.9323 2.00000 51 -12.8191 2.00000 52 -12.8191 2.00000 53 -12.6942 2.00000 54 -12.6942 2.00000 55 -11.9116 2.00000 56 -11.9116 2.00000 57 -11.7190 2.00000 58 -11.7190 2.00000 59 -11.5017 2.00000 60 -11.5017 2.00000 61 -11.1606 2.00000 62 -11.1606 2.00000 63 -11.0975 2.00000 64 -11.0975 2.00000 65 -10.9081 2.00000 66 -10.9081 2.00000 67 -10.7904 2.00000 68 -10.7904 2.00000 69 -10.5128 2.00000 70 -10.5128 2.00000 71 -10.3660 2.00000 72 -10.3660 2.00000 73 -10.2532 2.00000 74 -10.2532 2.00000 75 -10.1485 2.00000 76 -10.1485 2.00000 77 -9.8600 2.00000 78 -9.8600 2.00000 79 -9.8444 2.00000 80 -9.8444 2.00000 81 -9.8166 2.00000 82 -9.8166 2.00000 83 -9.4075 2.00000 84 -9.4075 2.00000 85 -9.1291 2.00000 86 -9.1291 2.00000 87 -8.7102 2.00000 88 -8.7102 2.00000 89 -8.5546 2.00000 90 -8.5546 2.00000 91 -8.4490 2.00000 92 -8.4490 2.00000 93 -8.3595 2.00000 94 -8.3595 2.00000 95 -8.2794 2.00000 96 -8.2794 2.00000 97 -8.1493 2.00000 98 -8.1493 2.00000 99 -8.0276 2.00000 100 -8.0276 2.00000 101 -8.0181 2.00000 102 -8.0181 2.00000 103 -7.9197 2.00000 104 -7.9197 2.00000 105 -7.8683 2.00000 106 -7.8683 2.00000 107 -7.7950 2.00000 108 -7.7950 2.00000 109 -7.7413 2.00000 110 -7.7413 2.00000 111 -7.5884 2.00000 112 -7.5884 2.00000 113 -7.5388 2.00000 114 -7.5388 2.00000 115 -7.4236 2.00000 116 -7.4236 2.00000 117 -7.0753 2.00000 118 -7.0753 2.00000 119 -6.8942 2.00000 120 -6.8942 2.00000 121 -6.7662 2.00000 122 -6.7662 2.00000 123 -6.6106 2.00000 124 -6.6106 2.00000 125 -6.4140 2.00000 126 -6.4140 2.00000 127 -6.3264 2.00000 128 -6.3264 2.00000 129 -6.2497 2.00000 130 -6.2497 2.00000 131 -6.0637 2.00000 132 -6.0637 2.00000 133 -5.4593 2.00000 134 -5.4593 2.00000 135 -5.2927 2.00000 136 -5.2927 2.00000 137 -5.1877 2.00000 138 -5.1877 2.00000 139 -4.9337 2.00000 140 -4.9337 2.00000 141 -4.6710 2.00000 142 -4.6710 2.00000 143 -4.5753 2.00000 144 -4.5753 2.00000 145 -4.4036 2.00000 146 -4.4036 2.00000 147 -4.2598 2.00000 148 -4.2598 2.00000 149 -4.1392 2.00000 150 -4.1392 2.00000 151 -4.0892 2.00000 152 -4.0892 2.00000 153 -3.7119 2.00000 154 -3.7119 2.00000 155 -2.7461 2.00000 156 -2.7461 2.00000 157 -2.6111 2.00000 158 -2.6111 2.00000 159 -2.4183 2.00000 160 -2.4183 2.00000 161 -0.8454 0.00000 162 -0.8454 0.00000 163 0.6174 0.00000 164 0.6174 0.00000 165 1.4910 0.00000 166 1.4910 0.00000 167 1.6851 0.00000 168 1.6851 0.00000 169 2.0341 0.00000 170 2.0341 0.00000 171 2.3239 0.00000 172 2.3239 0.00000 173 2.6379 0.00000 174 2.6379 0.00000 175 2.6708 0.00000 176 2.6708 0.00000 177 2.8877 0.00000 178 2.8877 0.00000 179 3.0256 0.00000 180 3.0256 0.00000 181 3.1274 0.00000 182 3.1274 0.00000 183 3.3339 0.00000 184 3.3339 0.00000 185 3.4693 0.00000 186 3.4693 0.00000 187 3.6150 0.00000 188 3.6150 0.00000 189 3.8376 0.00000 190 3.8376 0.00000 191 3.9978 0.00000 192 3.9978 0.00000 193 4.3306 0.00000 194 4.3306 0.00000 195 4.3836 0.00000 196 4.3836 0.00000 197 4.4810 0.00000 198 4.4810 0.00000 199 4.6103 0.00000 200 4.6103 0.00000 201 4.8069 0.00000 202 4.8069 0.00000 203 4.9167 0.00000 204 4.9167 0.00000 205 4.9863 0.00000 206 4.9863 0.00000 207 5.1995 0.00000 208 5.1995 0.00000 209 5.3506 0.00000 210 5.3506 0.00000 211 5.4492 0.00000 212 5.4492 0.00000 213 5.4861 0.00000 214 5.4861 0.00000 215 5.6331 0.00000 216 5.6331 0.00000 217 5.7606 0.00000 218 5.7606 0.00000 219 5.9168 0.00000 220 5.9168 0.00000 221 5.9816 0.00000 222 5.9816 0.00000 223 6.0542 0.00000 224 6.0542 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5700 2.00000 2 -28.5687 2.00000 3 -26.0836 2.00000 4 -26.0812 2.00000 5 -25.6872 2.00000 6 -25.6695 2.00000 7 -25.5988 2.00000 8 -25.5768 2.00000 9 -25.2752 2.00000 10 -25.2593 2.00000 11 -25.1931 2.00000 12 -25.1463 2.00000 13 -24.9450 2.00000 14 -24.9381 2.00000 15 -24.7450 2.00000 16 -24.7262 2.00000 17 -24.4824 2.00000 18 -24.4562 2.00000 19 -24.2744 2.00000 20 -24.2700 2.00000 21 -24.1271 2.00000 22 -24.1263 2.00000 23 -23.3017 2.00000 24 -23.2922 2.00000 25 -23.2013 2.00000 26 -23.1976 2.00000 27 -22.2810 2.00000 28 -22.2732 2.00000 29 -22.0165 2.00000 30 -21.9967 2.00000 31 -21.6717 2.00000 32 -21.5610 2.00000 33 -21.4986 2.00000 34 -21.4797 2.00000 35 -20.8727 2.00000 36 -20.7497 2.00000 37 -20.6677 2.00000 38 -20.6372 2.00000 39 -20.5177 2.00000 40 -20.4822 2.00000 41 -14.7909 2.00000 42 -14.7749 2.00000 43 -13.8793 2.00000 44 -13.8669 2.00000 45 -13.7601 2.00000 46 -13.7429 2.00000 47 -13.4625 2.00000 48 -13.4242 2.00000 49 -13.1364 2.00000 50 -13.0993 2.00000 51 -12.8566 2.00000 52 -12.8330 2.00000 53 -12.5813 2.00000 54 -12.5312 2.00000 55 -11.8859 2.00000 56 -11.7888 2.00000 57 -11.7230 2.00000 58 -11.6845 2.00000 59 -11.4849 2.00000 60 -11.3234 2.00000 61 -11.1953 2.00000 62 -11.1307 2.00000 63 -11.1222 2.00000 64 -11.0826 2.00000 65 -10.9182 2.00000 66 -10.9014 2.00000 67 -10.8225 2.00000 68 -10.7070 2.00000 69 -10.5476 2.00000 70 -10.3740 2.00000 71 -10.3494 2.00000 72 -10.2396 2.00000 73 -10.2138 2.00000 74 -10.1970 2.00000 75 -10.1758 2.00000 76 -10.1639 2.00000 77 -10.0202 2.00000 78 -9.9951 2.00000 79 -9.8426 2.00000 80 -9.7873 2.00000 81 -9.7609 2.00000 82 -9.7548 2.00000 83 -9.4766 2.00000 84 -9.3755 2.00000 85 -9.2024 2.00000 86 -9.0622 2.00000 87 -8.7571 2.00000 88 -8.7492 2.00000 89 -8.6505 2.00000 90 -8.5934 2.00000 91 -8.4270 2.00000 92 -8.4143 2.00000 93 -8.3506 2.00000 94 -8.3483 2.00000 95 -8.2666 2.00000 96 -8.2572 2.00000 97 -8.1692 2.00000 98 -8.1547 2.00000 99 -8.1194 2.00000 100 -8.1064 2.00000 101 -8.0893 2.00000 102 -7.9963 2.00000 103 -7.9884 2.00000 104 -7.8746 2.00000 105 -7.8700 2.00000 106 -7.8182 2.00000 107 -7.8033 2.00000 108 -7.7249 2.00000 109 -7.7029 2.00000 110 -7.6666 2.00000 111 -7.6310 2.00000 112 -7.6276 2.00000 113 -7.5606 2.00000 114 -7.5229 2.00000 115 -7.4474 2.00000 116 -7.3200 2.00000 117 -7.1066 2.00000 118 -7.0098 2.00000 119 -6.9939 2.00000 120 -6.8244 2.00000 121 -6.7943 2.00000 122 -6.7680 2.00000 123 -6.6525 2.00000 124 -6.5249 2.00000 125 -6.4715 2.00000 126 -6.4275 2.00000 127 -6.4084 2.00000 128 -6.3734 2.00000 129 -6.2444 2.00000 130 -6.2279 2.00000 131 -6.1285 2.00000 132 -6.1158 2.00000 133 -5.5523 2.00000 134 -5.4583 2.00000 135 -5.3245 2.00000 136 -5.2323 2.00000 137 -5.1575 2.00000 138 -5.1499 2.00000 139 -4.9862 2.00000 140 -4.8776 2.00000 141 -4.7033 2.00000 142 -4.7028 2.00000 143 -4.6009 2.00000 144 -4.5848 2.00000 145 -4.5082 2.00000 146 -4.3703 2.00000 147 -4.2274 2.00000 148 -4.2203 2.00000 149 -4.1551 2.00000 150 -4.1544 2.00000 151 -4.1199 2.00000 152 -4.0058 2.00000 153 -3.7239 2.00000 154 -3.6796 2.00000 155 -2.7472 2.00000 156 -2.7446 2.00000 157 -2.6558 2.00000 158 -2.5604 2.00000 159 -2.4323 2.00000 160 -2.3974 2.00000 161 -0.5563 0.00000 162 -0.5118 0.00000 163 0.4226 0.00000 164 0.5667 0.00000 165 1.1243 0.00000 166 1.1789 0.00000 167 1.7734 0.00000 168 1.9349 0.00000 169 2.0668 0.00000 170 2.1334 0.00000 171 2.2413 0.00000 172 2.3993 0.00000 173 2.5367 0.00000 174 2.5669 0.00000 175 2.7661 0.00000 176 2.7936 0.00000 177 2.9005 0.00000 178 2.9584 0.00000 179 3.0856 0.00000 180 3.1359 0.00000 181 3.1937 0.00000 182 3.2161 0.00000 183 3.3716 0.00000 184 3.3908 0.00000 185 3.4598 0.00000 186 3.5822 0.00000 187 3.5943 0.00000 188 3.6835 0.00000 189 3.7266 0.00000 190 3.7703 0.00000 191 3.9574 0.00000 192 4.0174 0.00000 193 4.1675 0.00000 194 4.2071 0.00000 195 4.3018 0.00000 196 4.3990 0.00000 197 4.5377 0.00000 198 4.5552 0.00000 199 4.6910 0.00000 200 4.7030 0.00000 201 4.8184 0.00000 202 4.8268 0.00000 203 4.8542 0.00000 204 4.8894 0.00000 205 4.9698 0.00000 206 5.0709 0.00000 207 5.0897 0.00000 208 5.1578 0.00000 209 5.2495 0.00000 210 5.3623 0.00000 211 5.4066 0.00000 212 5.4499 0.00000 213 5.5271 0.00000 214 5.5411 0.00000 215 5.5741 0.00000 216 5.5897 0.00000 217 5.6693 0.00000 218 5.7245 0.00000 219 5.7642 0.00000 220 5.8039 0.00000 221 5.8058 0.00000 222 5.8977 0.00000 223 5.9209 0.00000 224 5.9894 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.976 -0.000 0.009 -0.009 -0.001 0.019 -0.018 -0.000 -0.000 6.909 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.346 0.002 -0.002 -0.009 -0.001 0.001 6.910 -0.001 0.002 10.345 -0.000 -0.001 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.346 0.002 -0.002 14.569 0.003 -0.005 -0.018 -0.001 0.002 10.345 -0.002 0.003 14.567 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.000 -0.034 0.026 -0.000 0.004 -0.004 0.003 0.013 -0.010 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.034 0.001 0.007 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.026 -0.002 0.001 -0.013 0.114 -0.000 0.002 -0.012 -0.009 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.005 0.013 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.010 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.006 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288180 Edisp (eV): -5.44800 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81848.90999 82345.36933-88939.69688 -374.54034 228.03464 507.08807 Hartree 86585.34828 86967.42046-81077.95459 -239.76761 88.69250 304.88970 E(xc) -1471.36200 -1470.69673 -1473.85349 -0.61687 0.66854 1.49481 Local ************************165654.72271 600.84427 -273.11355 -777.47453 n-local -841.84972 -835.12798 -859.52205 -2.01983 -2.86492 1.39330 augment 207.54788 208.28408 219.85657 0.77661 -2.95564 -1.98914 Kinetic 6077.95437 6077.23947 6268.32620 13.57211 -38.69445 -34.32197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81782 -6.83134 -5.91241 0.14300 -0.13767 0.05239 ------------------------------------------------------------------------------------- Total 5.31057 2.41656 -1.29529 -1.60866 -0.37054 1.13263 in kB 4.58409 2.08598 -1.11809 -1.38860 -0.31985 0.97769 external pressure = 1.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.503E+01 -.175E+01 0.151E+03 -.408E+01 0.177E+01 -.152E+03 -.937E+00 -.243E-01 0.115E+01 0.546E-03 0.419E-03 0.291E-03 0.503E+01 -.175E+01 0.151E+03 -.408E+01 0.177E+01 -.152E+03 -.937E+00 -.243E-01 0.115E+01 0.546E-03 0.419E-03 0.291E-03 -.588E+01 0.182E+01 -.290E+03 0.569E+01 -.231E+01 0.289E+03 0.223E+00 0.468E+00 0.110E+01 0.313E-03 0.122E-03 0.825E-03 -.588E+01 0.182E+01 -.290E+03 0.569E+01 -.231E+01 0.289E+03 0.223E+00 0.468E+00 0.110E+01 0.313E-03 0.122E-03 0.825E-03 -.265E+01 -.171E+01 -.298E+03 0.222E+01 0.349E+01 0.292E+03 0.366E+00 -.169E+01 0.586E+01 -.204E-02 0.391E-02 -.317E-02 -.397E+01 0.508E+01 0.994E+03 0.227E+01 -.595E+01 -.999E+03 0.175E+01 0.799E+00 0.419E+01 0.336E-02 -.682E-02 0.460E-02 -.265E+01 -.171E+01 -.298E+03 0.222E+01 0.349E+01 0.292E+03 0.366E+00 -.169E+01 0.586E+01 -.204E-02 0.391E-02 -.317E-02 -.397E+01 0.508E+01 0.994E+03 0.227E+01 -.595E+01 -.999E+03 0.175E+01 0.799E+00 0.419E+01 0.336E-02 -.682E-02 0.460E-02 -.190E+03 0.122E+03 -.225E+03 0.226E+03 -.145E+03 0.218E+03 -.362E+02 0.227E+02 0.740E+01 -.259E-02 0.423E-03 -.486E-02 0.207E+03 -.115E+03 0.123E+04 -.243E+03 0.137E+03 -.126E+04 0.352E+02 -.224E+02 0.273E+02 0.649E-02 0.400E-02 0.575E-02 -.190E+03 0.122E+03 -.225E+03 0.226E+03 -.145E+03 0.218E+03 -.362E+02 0.227E+02 0.740E+01 -.259E-02 0.423E-03 -.486E-02 0.207E+03 -.115E+03 0.123E+04 -.243E+03 0.137E+03 -.126E+04 0.352E+02 -.224E+02 0.273E+02 0.649E-02 0.400E-02 0.575E-02 0.953E+01 -.826E+02 -.881E+03 -.103E+02 0.927E+02 0.912E+03 0.821E+00 -.101E+02 -.303E+02 0.558E-03 -.237E-03 -.188E-02 -.267E+02 0.235E+03 0.122E+04 0.320E+02 -.277E+03 -.125E+04 -.535E+01 0.416E+02 0.265E+02 -.383E-02 0.253E-02 0.106E-02 0.953E+01 -.826E+02 -.881E+03 -.103E+02 0.927E+02 0.912E+03 0.821E+00 -.101E+02 -.303E+02 0.558E-03 -.237E-03 -.188E-02 -.267E+02 0.235E+03 0.122E+04 0.320E+02 -.277E+03 -.125E+04 -.535E+01 0.416E+02 0.265E+02 -.383E-02 0.253E-02 0.106E-02 -.202E+02 -.211E+03 0.714E+01 0.242E+02 0.253E+03 -.362E+02 -.407E+01 -.419E+02 0.291E+02 -.227E-02 0.269E-03 -.608E-02 0.827E+02 0.752E+02 0.445E+03 -.922E+02 -.859E+02 -.414E+03 0.946E+01 0.106E+02 -.319E+02 -.192E-02 0.514E-02 0.837E-03 -.202E+02 -.211E+03 0.714E+01 0.242E+02 0.253E+03 -.362E+02 -.407E+01 -.419E+02 0.291E+02 -.227E-02 0.269E-03 -.608E-02 0.827E+02 0.752E+02 0.445E+03 -.922E+02 -.859E+02 -.414E+03 0.946E+01 0.106E+02 -.319E+02 -.192E-02 0.514E-02 0.837E-03 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.250E+02 0.130E+02 -.862E-04 -.300E-03 -.290E-02 -.226E+03 -.120E+03 0.104E+04 0.260E+03 0.142E+03 -.105E+04 -.334E+02 -.222E+02 0.781E+01 -.157E-02 -.138E-03 0.294E-02 0.172E+03 0.135E+03 -.187E+03 -.207E+03 -.160E+03 0.174E+03 0.347E+02 0.250E+02 0.130E+02 -.862E-04 -.300E-03 -.290E-02 -.226E+03 -.120E+03 0.104E+04 0.260E+03 0.142E+03 -.105E+04 -.334E+02 -.222E+02 0.781E+01 -.157E-02 -.138E-03 0.294E-02 -.263E+01 -.183E+02 0.184E+03 -.132E+02 0.819E+01 -.217E+03 0.157E+02 0.102E+02 0.335E+02 0.452E-02 0.158E-03 -.471E-02 0.201E+02 0.160E+02 0.648E+03 -.205E+02 -.157E+02 -.616E+03 0.334E+00 -.208E+00 -.311E+02 -.545E-02 0.224E-03 0.494E-02 -.263E+01 -.183E+02 0.184E+03 -.132E+02 0.819E+01 -.217E+03 0.157E+02 0.102E+02 0.335E+02 0.452E-02 0.158E-03 -.471E-02 0.201E+02 0.160E+02 0.648E+03 -.205E+02 -.157E+02 -.616E+03 0.334E+00 -.208E+00 -.311E+02 -.545E-02 0.224E-03 0.494E-02 -.274E+02 0.597E+02 0.120E+03 0.558E+02 -.838E+02 -.100E+03 -.284E+02 0.241E+02 -.194E+02 0.295E-03 0.844E-03 0.119E-02 0.523E+02 -.480E+02 0.788E+03 -.793E+02 0.583E+02 -.782E+03 0.270E+02 -.103E+02 -.611E+01 -.440E-03 -.186E-03 0.408E-02 -.274E+02 0.597E+02 0.120E+03 0.558E+02 -.838E+02 -.100E+03 -.284E+02 0.241E+02 -.194E+02 0.295E-03 0.844E-03 0.119E-02 0.523E+02 -.480E+02 0.788E+03 -.793E+02 0.583E+02 -.782E+03 0.270E+02 -.103E+02 -.611E+01 -.440E-03 -.186E-03 0.408E-02 0.531E+02 -.284E+02 0.178E+03 -.757E+02 0.406E+02 -.150E+03 0.226E+02 -.122E+02 -.281E+02 0.400E-02 -.130E-02 0.569E-03 -.484E+02 -.189E+02 0.494E+03 0.349E+02 0.688E+01 -.466E+03 0.135E+02 0.120E+02 -.282E+02 0.487E-03 -.182E-02 0.247E-03 0.531E+02 -.284E+02 0.178E+03 -.757E+02 0.406E+02 -.150E+03 0.226E+02 -.122E+02 -.281E+02 0.400E-02 -.130E-02 0.569E-03 -.484E+02 -.189E+02 0.494E+03 0.349E+02 0.688E+01 -.466E+03 0.135E+02 0.120E+02 -.282E+02 0.487E-03 -.182E-02 0.247E-03 -.628E+01 0.961E+00 -.814E+03 -.107E+02 0.216E+01 0.843E+03 0.170E+02 -.312E+01 -.284E+02 0.151E-02 0.138E-02 -.164E-06 0.494E+02 -.105E+02 -.110E+04 -.680E+02 0.257E+02 0.113E+04 0.185E+02 -.152E+02 -.311E+02 0.264E-02 0.287E-03 0.374E-02 -.628E+01 0.961E+00 -.814E+03 -.107E+02 0.216E+01 0.843E+03 0.170E+02 -.312E+01 -.284E+02 0.151E-02 0.138E-02 -.164E-06 0.494E+02 -.105E+02 -.110E+04 -.680E+02 0.257E+02 0.113E+04 0.185E+02 -.152E+02 -.311E+02 0.264E-02 0.287E-03 0.374E-02 -.139E+01 -.279E+01 -.738E+03 0.184E+02 0.644E+01 0.765E+03 -.170E+02 -.363E+01 -.270E+02 -.154E-02 -.191E-03 -.379E-03 -.363E+02 0.112E+02 -.110E+04 0.562E+02 0.919E+01 0.113E+04 -.199E+02 -.204E+02 -.254E+02 0.129E-02 0.797E-03 0.649E-02 -.139E+01 -.279E+01 -.738E+03 0.184E+02 0.644E+01 0.765E+03 -.170E+02 -.363E+01 -.270E+02 -.154E-02 -.191E-03 -.379E-03 -.363E+02 0.112E+02 -.110E+04 0.562E+02 0.919E+01 0.113E+04 -.199E+02 -.204E+02 -.254E+02 0.129E-02 0.797E-03 0.649E-02 -.572E+02 -.241E+00 -.114E+04 0.959E+02 -.130E+02 0.113E+04 -.388E+02 0.132E+02 0.102E+02 -.609E-03 0.778E-04 0.677E-02 0.728E+01 -.786E+01 -.414E+03 -.604E+01 0.204E+02 0.441E+03 -.127E+01 -.126E+02 -.269E+02 0.186E-02 -.133E-02 -.145E-03 -.572E+02 -.241E+00 -.114E+04 0.959E+02 -.130E+02 0.113E+04 -.388E+02 0.132E+02 0.102E+02 -.609E-03 0.778E-04 0.677E-02 0.728E+01 -.786E+01 -.414E+03 -.604E+01 0.204E+02 0.441E+03 -.127E+01 -.126E+02 -.269E+02 0.186E-02 -.133E-02 -.145E-03 0.697E+01 -.604E+02 -.197E+02 -.860E+01 0.673E+02 0.241E+02 0.164E+01 -.694E+01 -.437E+01 0.330E-03 -.263E-03 -.853E-03 -.559E+01 0.252E+02 0.174E+03 0.818E+01 -.297E+02 -.178E+03 -.254E+01 0.443E+01 0.438E+01 -.285E-03 0.210E-03 0.902E-03 0.697E+01 -.604E+02 -.197E+02 -.860E+01 0.673E+02 0.241E+02 0.164E+01 -.694E+01 -.437E+01 0.330E-03 -.263E-03 -.853E-03 -.559E+01 0.252E+02 0.174E+03 0.818E+01 -.297E+02 -.178E+03 -.254E+01 0.443E+01 0.438E+01 -.285E-03 0.210E-03 0.902E-03 -.478E+02 0.246E+02 -.956E+01 0.540E+02 -.287E+02 0.132E+02 -.610E+01 0.415E+01 -.361E+01 0.265E-03 -.245E-03 -.621E-03 0.225E+02 -.108E+02 0.173E+03 -.260E+02 0.141E+02 -.177E+03 0.357E+01 -.337E+01 0.420E+01 -.686E-03 0.431E-03 0.305E-03 -.478E+02 0.246E+02 -.956E+01 0.540E+02 -.287E+02 0.132E+02 -.610E+01 0.415E+01 -.361E+01 0.265E-03 -.245E-03 -.621E-03 0.225E+02 -.108E+02 0.173E+03 -.260E+02 0.141E+02 -.177E+03 0.357E+01 -.337E+01 0.420E+01 -.686E-03 0.431E-03 0.305E-03 0.557E+02 0.314E+02 0.879E+02 -.615E+02 -.338E+02 -.933E+02 0.570E+01 0.249E+01 0.537E+01 -.379E-03 -.319E-03 -.607E-04 -.359E+02 -.230E+02 0.109E+03 0.423E+02 0.270E+02 -.108E+03 -.632E+01 -.392E+01 -.114E+01 0.117E-04 -.658E-04 0.645E-03 0.557E+02 0.314E+02 0.879E+02 -.615E+02 -.338E+02 -.933E+02 0.570E+01 0.249E+01 0.537E+01 -.379E-03 -.319E-03 -.607E-04 -.359E+02 -.230E+02 0.109E+03 0.423E+02 0.270E+02 -.108E+03 -.632E+01 -.392E+01 -.114E+01 0.117E-04 -.658E-04 0.645E-03 0.168E+02 -.621E+02 0.187E+01 -.187E+02 0.699E+02 -.225E+00 0.187E+01 -.782E+01 -.164E+01 -.198E-03 0.723E-03 -.103E-03 -.137E+02 0.305E+02 0.193E+03 0.149E+02 -.366E+02 -.197E+03 -.120E+01 0.610E+01 0.440E+01 0.123E-03 0.239E-03 0.633E-03 0.168E+02 -.621E+02 0.187E+01 -.187E+02 0.699E+02 -.225E+00 0.187E+01 -.782E+01 -.164E+01 -.198E-03 0.723E-03 -.103E-03 -.137E+02 0.305E+02 0.193E+03 0.149E+02 -.366E+02 -.197E+03 -.120E+01 0.610E+01 0.440E+01 0.123E-03 0.239E-03 0.633E-03 -.726E+02 -.106E+02 0.646E+02 0.803E+02 0.111E+02 -.667E+02 -.773E+01 -.426E+00 0.216E+01 0.289E-04 -.168E-04 0.169E-03 0.206E+01 -.562E+01 0.157E+03 -.542E+01 0.619E+01 -.161E+03 0.338E+01 -.532E+00 0.464E+01 0.670E-03 -.215E-03 0.115E-02 -.726E+02 -.106E+02 0.646E+02 0.803E+02 0.111E+02 -.667E+02 -.773E+01 -.426E+00 0.216E+01 0.289E-04 -.168E-04 0.169E-03 0.206E+01 -.562E+01 0.157E+03 -.542E+01 0.619E+01 -.161E+03 0.338E+01 -.532E+00 0.464E+01 0.670E-03 -.215E-03 0.115E-02 0.266E+02 0.248E+02 0.779E+02 -.287E+02 -.288E+02 -.815E+02 0.204E+01 0.388E+01 0.358E+01 0.163E-03 -.762E-04 0.208E-03 -.603E+02 -.323E+02 0.114E+03 0.672E+02 0.360E+02 -.116E+03 -.693E+01 -.362E+01 0.192E+01 -.478E-03 -.489E-03 0.428E-03 0.266E+02 0.248E+02 0.779E+02 -.287E+02 -.288E+02 -.815E+02 0.204E+01 0.388E+01 0.358E+01 0.163E-03 -.762E-04 0.208E-03 -.603E+02 -.323E+02 0.114E+03 0.672E+02 0.360E+02 -.116E+03 -.693E+01 -.362E+01 0.192E+01 -.478E-03 -.489E-03 0.428E-03 0.666E+00 -.182E+02 -.523E+02 -.165E+01 0.223E+02 0.469E+02 0.102E+01 -.411E+01 0.536E+01 0.254E-03 -.520E-03 0.384E-03 0.233E+02 0.586E+02 -.136E+03 -.240E+02 -.654E+02 0.133E+03 0.784E+00 0.684E+01 0.326E+01 0.209E-03 0.310E-03 0.575E-03 0.666E+00 -.182E+02 -.523E+02 -.165E+01 0.223E+02 0.469E+02 0.102E+01 -.411E+01 0.536E+01 0.254E-03 -.520E-03 0.384E-03 0.233E+02 0.586E+02 -.136E+03 -.240E+02 -.654E+02 0.133E+03 0.784E+00 0.684E+01 0.326E+01 0.209E-03 0.310E-03 0.575E-03 -.487E+02 0.171E+02 -.109E+03 0.548E+02 -.214E+02 0.108E+03 -.606E+01 0.422E+01 0.163E+01 -.256E-04 0.191E-03 -.130E-03 -.448E+02 -.204E+02 -.148E+03 0.509E+02 0.229E+02 0.144E+03 -.607E+01 -.238E+01 0.317E+01 -.260E-03 -.150E-03 0.557E-03 -.487E+02 0.171E+02 -.109E+03 0.548E+02 -.214E+02 0.108E+03 -.606E+01 0.422E+01 0.163E+01 -.256E-04 0.191E-03 -.130E-03 -.448E+02 -.204E+02 -.148E+03 0.509E+02 0.229E+02 0.144E+03 -.607E+01 -.238E+01 0.317E+01 -.260E-03 -.150E-03 0.557E-03 0.479E+02 0.154E+02 -.103E+03 -.540E+02 -.196E+02 0.101E+03 0.615E+01 0.418E+01 0.131E+01 -.246E-03 -.468E-04 -.211E-03 0.492E+02 -.147E+02 -.147E+03 -.555E+02 0.166E+02 0.144E+03 0.627E+01 -.194E+01 0.347E+01 -.586E-03 0.292E-03 0.206E-03 0.479E+02 0.154E+02 -.103E+03 -.540E+02 -.196E+02 0.101E+03 0.615E+01 0.418E+01 0.131E+01 -.246E-03 -.468E-04 -.211E-03 0.492E+02 -.147E+02 -.147E+03 -.555E+02 0.166E+02 0.144E+03 0.627E+01 -.194E+01 0.347E+01 -.586E-03 0.292E-03 0.206E-03 -.391E+01 -.141E+02 -.364E+02 0.514E+01 0.178E+02 0.309E+02 -.127E+01 -.378E+01 0.556E+01 -.228E-03 -.163E-04 -.318E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.774E+02 0.165E+03 -.404E+00 0.772E+01 0.147E+01 0.100E-03 -.672E-03 0.453E-03 -.391E+01 -.141E+02 -.364E+02 0.514E+01 0.178E+02 0.309E+02 -.127E+01 -.378E+01 0.556E+01 -.228E-03 -.163E-04 -.318E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.774E+02 0.165E+03 -.404E+00 0.772E+01 0.147E+01 0.100E-03 -.672E-03 0.453E-03 0.236E+02 -.731E+02 -.184E+03 -.265E+02 0.807E+02 0.183E+03 0.281E+01 -.766E+01 0.110E+01 -.670E-05 -.138E-03 0.758E-03 0.402E+02 0.943E+01 -.753E+00 -.468E+02 -.108E+02 -.366E+01 0.662E+01 0.138E+01 0.440E+01 0.166E-03 0.266E-04 -.483E-03 0.236E+02 -.731E+02 -.184E+03 -.265E+02 0.807E+02 0.183E+03 0.281E+01 -.766E+01 0.110E+01 -.670E-05 -.138E-03 0.758E-03 0.402E+02 0.943E+01 -.753E+00 -.468E+02 -.108E+02 -.366E+01 0.662E+01 0.138E+01 0.440E+01 0.166E-03 0.266E-04 -.483E-03 0.545E+02 0.366E+02 -.239E+03 -.598E+02 -.407E+02 0.243E+03 0.542E+01 0.414E+01 -.475E+01 -.658E-04 0.300E-03 0.820E-03 -.326E+02 0.173E+02 -.886E+01 0.389E+02 -.197E+02 0.486E+01 -.629E+01 0.237E+01 0.396E+01 0.308E-03 -.151E-03 -.438E-03 0.545E+02 0.366E+02 -.239E+03 -.598E+02 -.407E+02 0.243E+03 0.542E+01 0.414E+01 -.475E+01 -.658E-04 0.300E-03 0.820E-03 -.326E+02 0.173E+02 -.886E+01 0.389E+02 -.197E+02 0.486E+01 -.629E+01 0.237E+01 0.396E+01 0.308E-03 -.151E-03 -.438E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.200E+02 0.194E+03 0.782E-12 0.917E-12 -.153E-11 0.162E+02 -.200E+02 -.194E+03 0.941E-02 0.152E-01 0.504E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03065 -0.18897 15.16991 0.034650 0.004737 0.014776 3.57459 4.76132 15.16991 0.034650 0.004737 0.014776 6.74014 9.19223 21.22987 0.012475 -0.021163 -0.013135 3.13491 4.24193 21.22987 0.012475 -0.021163 -0.013135 3.16375 8.16299 18.99731 -0.061882 0.098467 -0.071700 4.12995 1.37117 12.86256 0.061993 -0.079477 -0.012890 6.76898 3.21269 18.99731 -0.061882 0.098467 -0.071700 0.52472 6.32147 12.86256 0.061993 -0.079477 -0.012890 0.79358 2.39100 18.88058 0.020167 0.001532 0.011807 6.65678 7.08400 12.23188 -0.033842 0.007514 -0.001623 4.39881 7.34129 18.88058 0.020167 0.001532 0.011807 3.05155 2.13371 12.23188 -0.033842 0.007514 -0.001623 3.11563 8.65932 20.49119 -0.001327 -0.013189 0.016623 4.37773 0.06091 12.25139 -0.013510 0.053906 -0.008445 6.72086 3.70903 20.49119 -0.001327 -0.013189 0.016623 0.77249 5.01120 12.25139 -0.013510 0.053906 -0.008445 3.19282 9.35627 18.17977 0.002756 -0.065818 0.056469 3.72395 1.08900 14.33836 0.015752 -0.044401 -0.002632 6.79806 4.40598 18.17977 0.002756 -0.065818 0.056469 0.11872 6.03930 14.33836 0.015752 -0.044401 -0.002632 1.97939 7.30157 18.77697 0.032226 0.024555 0.008301 5.38764 2.19933 12.90674 -0.057225 0.006365 -0.016808 5.58462 2.35128 18.77697 0.032226 0.024555 0.008301 1.78240 7.14963 12.90674 -0.057225 0.006365 -0.016808 1.27183 0.61829 16.63406 -0.062401 0.068838 0.040045 5.72823 8.68068 14.06009 -0.021839 0.071119 0.091001 4.87706 5.56859 16.63406 -0.062401 0.068838 0.040045 2.12299 3.73038 14.06009 -0.021839 0.071119 0.091001 1.90706 4.93989 16.50813 0.027411 0.058436 0.024712 5.05886 4.66087 13.86658 -0.056016 -0.028346 -0.010377 5.51229 -0.01041 16.50813 0.027411 0.058436 0.024712 1.45363 9.61117 13.86658 -0.056016 -0.028346 -0.010377 0.71731 7.83781 16.00580 -0.003852 -0.011501 -0.005862 6.95519 1.89680 14.84211 -0.023681 -0.027479 0.053397 4.32255 2.88751 16.00580 -0.003852 -0.011501 -0.005862 3.34996 6.84710 14.84211 -0.023681 -0.027479 0.053397 1.11669 0.60799 20.77471 -0.008427 -0.020129 -0.042473 1.02785 7.81752 21.91151 -0.022452 -0.035135 0.004281 4.72193 5.55828 20.77471 -0.008427 -0.020129 -0.042473 4.63308 2.86723 21.91151 -0.022452 -0.035135 0.004281 1.54863 5.49011 20.55767 -0.006643 0.002232 -0.062151 1.62222 3.01454 22.02612 -0.010604 0.003682 -0.026462 5.15386 0.53982 20.55767 -0.006643 0.002232 -0.062151 5.22745 7.96483 22.02612 -0.010604 0.003682 -0.026462 2.85514 5.35793 23.05228 -0.067390 -0.020257 0.085200 3.22171 3.39617 19.40127 -0.029478 0.025322 -0.030504 6.46038 0.40764 23.05228 -0.067390 -0.020257 0.085200 6.82695 8.34647 19.40127 -0.029478 0.025322 -0.030504 1.09671 1.41858 17.15935 -0.016927 -0.035580 -0.065676 6.12025 8.01604 13.40114 0.054834 -0.081901 -0.095704 4.70194 6.36887 17.15935 -0.016927 -0.035580 -0.065676 2.51502 3.06575 13.40114 0.054834 -0.081901 -0.095704 1.99475 0.13899 17.08424 0.008847 -0.027486 0.033745 5.16998 9.22308 13.39634 0.028675 -0.038900 0.015579 5.59998 5.08929 17.08424 0.008847 -0.027486 0.033745 1.56475 4.27278 13.39634 0.028675 -0.038900 0.015579 1.21542 4.65976 15.86985 -0.059167 0.048006 -0.041460 5.90361 5.16425 14.00949 0.067171 0.024704 0.009705 4.82066 9.61006 15.86985 -0.059167 0.048006 -0.041460 2.29837 0.21396 14.00949 0.067171 0.024704 0.009705 1.67242 5.87394 16.69145 0.004538 -0.038428 -0.013396 5.23303 3.86035 13.30338 -0.000237 -0.008150 -0.016038 5.27765 0.92365 16.69145 0.004538 -0.038428 -0.013396 1.62780 8.81064 13.30338 -0.000237 -0.008150 -0.016038 1.66264 7.88593 15.73713 -0.029384 0.023605 0.000507 6.34786 1.99916 14.00632 -0.002139 0.042011 -0.021523 5.26788 2.93564 15.73713 -0.029384 0.023605 0.000507 2.74263 6.94946 14.00632 -0.002139 0.042011 -0.021523 0.37464 7.12165 15.32794 -0.011491 -0.013264 -0.007673 0.58973 2.33778 14.59767 0.009198 0.044333 -0.029726 3.97987 2.17136 15.32794 -0.011491 -0.013264 -0.007673 4.19497 7.28808 14.59767 0.009198 0.044333 -0.029726 0.97189 1.21649 19.97463 0.020981 -0.016959 0.029247 0.93259 6.92854 21.47402 -0.001502 0.034974 0.024979 4.57712 6.16678 19.97463 0.020981 -0.016959 0.029247 4.53782 1.97824 21.47402 -0.001502 0.034974 0.024979 1.91110 0.05297 20.54772 0.003000 -0.000414 0.015771 1.86352 8.13754 21.45787 -0.005332 0.004342 0.018434 5.51633 5.00327 20.54772 0.003000 -0.000414 0.015771 5.46876 3.18724 21.45787 -0.005332 0.004342 0.018434 0.74215 4.93804 20.37339 0.033063 0.055704 0.008390 0.78136 3.26389 21.54735 0.021714 -0.011272 -0.012416 4.34738 -0.01226 20.37339 0.033063 0.055704 0.008390 4.38659 8.21419 21.54735 0.021714 -0.011272 -0.012416 1.72813 6.05320 19.73287 -0.030303 -0.007475 0.055172 1.66778 2.04655 21.82882 0.003320 -0.001155 -0.013142 5.33337 1.10290 19.73287 -0.030303 -0.007475 0.055172 5.27302 6.99684 21.82882 0.003320 -0.001155 -0.013142 2.49918 6.26217 22.92827 0.001450 -0.104477 0.045754 2.41982 3.22230 18.85857 0.014034 -0.008176 0.019877 6.10441 1.31187 22.92827 0.001450 -0.104477 0.045754 6.02506 8.17260 18.85857 0.014034 -0.008176 0.019877 -1.40676 -0.05668 23.60789 0.159383 0.043016 -0.057050 0.41232 8.04109 18.89791 -0.000587 0.013133 -0.004906 2.19848 4.89361 23.60789 0.159383 0.043016 -0.057050 4.01755 3.09080 18.89791 -0.000587 0.013133 -0.004906 ----------------------------------------------------------------------------------- total drift: -0.003006 0.016124 -0.001779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0161948263 eV energy without entropy= -505.0161948263 energy(sigma->0) = -505.01619483 d Force = 0.2345065E-02[ 0.211E-02, 0.258E-02] d Energy = 0.2387980E-02-0.429E-04 d Force =-0.2615757E+01[-0.261E+01,-0.262E+01] d Ewald =-0.2615756E+01-0.188E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002388 1 .order -0.002345 -0.002575 -0.002115 (g-gl).g = 0.290E-01 g.g = 0.270E-01 gl.gl = 0.154E-01 g(Force) = 0.270E-01 g(Stress)= 0.000E+00 ortho =-0.534E-03 gamma = 1.88340 trial = 0.09923 opt step = 0.39693 (harmonic = 0.55498) maximal distance =0.00713608 next E = -505.021008 (d E = -0.00720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6618244E-03 (-0.2168146E+00) number of electron 319.9999987 magnetization augmentation part 24.2927013 magnetization free energy = -0.499567536269E+03 energy without entropy= -0.499567536269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4788618E-02 (-0.5497261E-02) number of electron 319.9999987 magnetization augmentation part 24.2915742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 0.9309 free energy = -0.499572324887E+03 energy without entropy= -0.499572324887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3799513E-03 (-0.1491000E-03) number of electron 319.9999987 magnetization augmentation part 24.2917136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 1.0306 1.4797 free energy = -0.499571944936E+03 energy without entropy= -0.499571944936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4938975E-04 (-0.6920202E-04) number of electron 319.9999987 magnetization augmentation part 24.2919575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.2154 1.0387 1.0387 free energy = -0.499571895546E+03 energy without entropy= -0.499571895546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1479741E-05 (-0.1265613E-04) number of electron 319.9999987 magnetization augmentation part 24.2918336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.4068 1.0585 1.0585 0.8698 free energy = -0.499571894066E+03 energy without entropy= -0.499571894066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 480( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1787354E-05 (-0.1903800E-05) number of electron 319.9999987 magnetization augmentation part 24.2918336 magnetization free energy = -0.499571895853E+03 energy without entropy= -0.499571895853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6513 2 -41.6513 3 -44.7403 4 -44.7403 5-100.1207 6 -96.4753 7-100.1207 8 -96.4753 9 -79.8729 10 -75.9685 11 -79.8729 12 -75.9685 13 -80.2364 14 -75.9899 15 -80.2364 16 -75.9899 17 -79.4583 18 -76.4419 19 -79.4583 20 -76.4419 21 -79.8198 22 -76.3317 23 -79.8198 24 -76.3317 25 -78.4798 26 -76.9406 27 -78.4798 28 -76.9406 29 -78.5400 30 -76.8876 31 -78.5400 32 -76.8876 33 -77.6057 34 -77.4138 35 -77.6057 36 -77.4138 37 -80.8045 38 -80.7181 39 -80.8045 40 -80.7181 41 -80.7135 42 -80.7275 43 -80.7135 44 -80.7275 45 -81.3851 46 -79.9721 47 -81.3851 48 -79.9721 49 -42.4766 50 -39.9137 51 -42.4766 52 -39.9137 53 -42.2183 54 -39.7732 55 -42.2183 56 -39.7732 57 -42.0777 58 -40.2305 59 -42.0777 60 -40.2305 61 -42.2734 62 -40.1653 63 -42.2734 64 -40.1653 65 -41.5609 66 -39.9321 67 -41.5609 68 -39.9321 69 -40.1213 70 -41.1224 71 -40.1213 72 -41.1224 73 -43.6604 74 -44.2033 75 -43.6604 76 -44.2033 77 -44.2201 78 -44.0505 79 -44.2201 80 -44.0505 81 -44.1573 82 -44.1043 83 -44.1573 84 -44.1043 85 -43.5414 86 -44.2565 87 -43.5414 88 -44.2565 89 -45.1010 90 -43.4142 91 -45.1010 92 -43.4142 93 -45.1874 94 -43.2581 95 -45.1874 96 -43.2581 E-fermi : -2.0979 XC(G=0): -4.2060 alpha+bet : -3.1374 Fermi energy: -2.0978578564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5777 2.00000 2 -28.5591 2.00000 3 -26.1166 2.00000 4 -26.0900 2.00000 5 -25.7240 2.00000 6 -25.6436 2.00000 7 -25.5505 2.00000 8 -25.4897 2.00000 9 -25.4768 2.00000 10 -25.2573 2.00000 11 -25.1246 2.00000 12 -25.0907 2.00000 13 -24.9604 2.00000 14 -24.9355 2.00000 15 -24.6782 2.00000 16 -24.6715 2.00000 17 -24.4271 2.00000 18 -24.4135 2.00000 19 -24.4042 2.00000 20 -24.3702 2.00000 21 -24.1809 2.00000 22 -24.0884 2.00000 23 -23.3102 2.00000 24 -23.2837 2.00000 25 -23.2006 2.00000 26 -23.1987 2.00000 27 -22.2977 2.00000 28 -22.2879 2.00000 29 -21.9947 2.00000 30 -21.9940 2.00000 31 -21.7062 2.00000 32 -21.5956 2.00000 33 -21.5168 2.00000 34 -21.4830 2.00000 35 -20.8939 2.00000 36 -20.7156 2.00000 37 -20.7048 2.00000 38 -20.6231 2.00000 39 -20.5181 2.00000 40 -20.4752 2.00000 41 -14.8742 2.00000 42 -14.5162 2.00000 43 -13.9642 2.00000 44 -13.8556 2.00000 45 -13.7893 2.00000 46 -13.7537 2.00000 47 -13.5248 2.00000 48 -13.2377 2.00000 49 -12.9552 2.00000 50 -12.8814 2.00000 51 -12.8432 2.00000 52 -12.8368 2.00000 53 -12.6459 2.00000 54 -12.6322 2.00000 55 -12.0204 2.00000 56 -11.8927 2.00000 57 -11.8394 2.00000 58 -11.6817 2.00000 59 -11.6496 2.00000 60 -11.2587 2.00000 61 -11.2019 2.00000 62 -11.1480 2.00000 63 -11.1387 2.00000 64 -11.0153 2.00000 65 -10.9353 2.00000 66 -10.9109 2.00000 67 -10.7724 2.00000 68 -10.6815 2.00000 69 -10.5467 2.00000 70 -10.5457 2.00000 71 -10.3887 2.00000 72 -10.3621 2.00000 73 -10.2923 2.00000 74 -10.2541 2.00000 75 -10.2169 2.00000 76 -10.0591 2.00000 77 -10.0055 2.00000 78 -9.8872 2.00000 79 -9.8324 2.00000 80 -9.8252 2.00000 81 -9.7819 2.00000 82 -9.6889 2.00000 83 -9.5401 2.00000 84 -9.4137 2.00000 85 -9.1068 2.00000 86 -8.9724 2.00000 87 -8.8611 2.00000 88 -8.6619 2.00000 89 -8.5758 2.00000 90 -8.5366 2.00000 91 -8.4794 2.00000 92 -8.4688 2.00000 93 -8.4009 2.00000 94 -8.3729 2.00000 95 -8.3292 2.00000 96 -8.2496 2.00000 97 -8.2487 2.00000 98 -8.1379 2.00000 99 -8.0254 2.00000 100 -8.0207 2.00000 101 -8.0144 2.00000 102 -7.9571 2.00000 103 -7.9413 2.00000 104 -7.8974 2.00000 105 -7.8723 2.00000 106 -7.8713 2.00000 107 -7.7933 2.00000 108 -7.7825 2.00000 109 -7.7301 2.00000 110 -7.6908 2.00000 111 -7.6092 2.00000 112 -7.5867 2.00000 113 -7.5435 2.00000 114 -7.4968 2.00000 115 -7.4186 2.00000 116 -7.2449 2.00000 117 -7.1368 2.00000 118 -6.9810 2.00000 119 -6.9618 2.00000 120 -6.8057 2.00000 121 -6.7855 2.00000 122 -6.7543 2.00000 123 -6.7274 2.00000 124 -6.6773 2.00000 125 -6.4711 2.00000 126 -6.4393 2.00000 127 -6.3143 2.00000 128 -6.2899 2.00000 129 -6.2539 2.00000 130 -6.2329 2.00000 131 -6.0820 2.00000 132 -6.0306 2.00000 133 -5.5040 2.00000 134 -5.4385 2.00000 135 -5.3378 2.00000 136 -5.2513 2.00000 137 -5.2403 2.00000 138 -5.1478 2.00000 139 -5.0462 2.00000 140 -4.8224 2.00000 141 -4.7433 2.00000 142 -4.6864 2.00000 143 -4.5549 2.00000 144 -4.5501 2.00000 145 -4.4142 2.00000 146 -4.4080 2.00000 147 -4.2348 2.00000 148 -4.2294 2.00000 149 -4.2016 2.00000 150 -4.1497 2.00000 151 -4.0684 2.00000 152 -4.0661 2.00000 153 -3.7591 2.00000 154 -3.6774 2.00000 155 -2.7630 2.00000 156 -2.7315 2.00000 157 -2.6587 2.00000 158 -2.5527 2.00000 159 -2.4158 2.00000 160 -2.3988 2.00000 161 -1.3144 0.00000 162 0.0518 0.00000 163 0.2181 0.00000 164 0.6109 0.00000 165 1.2018 0.00000 166 1.4414 0.00000 167 1.8974 0.00000 168 1.9205 0.00000 169 1.9984 0.00000 170 2.1021 0.00000 171 2.1501 0.00000 172 2.3400 0.00000 173 2.4859 0.00000 174 2.5301 0.00000 175 2.6441 0.00000 176 2.7910 0.00000 177 2.8946 0.00000 178 2.8976 0.00000 179 2.9805 0.00000 180 3.0976 0.00000 181 3.1328 0.00000 182 3.2262 0.00000 183 3.2968 0.00000 184 3.3583 0.00000 185 3.4172 0.00000 186 3.5711 0.00000 187 3.6340 0.00000 188 3.7848 0.00000 189 3.8562 0.00000 190 3.9028 0.00000 191 3.9386 0.00000 192 4.0535 0.00000 193 4.1015 0.00000 194 4.1437 0.00000 195 4.2263 0.00000 196 4.2828 0.00000 197 4.2976 0.00000 198 4.4718 0.00000 199 4.4882 0.00000 200 4.6115 0.00000 201 4.8765 0.00000 202 4.9439 0.00000 203 5.0861 0.00000 204 5.1231 0.00000 205 5.1535 0.00000 206 5.1607 0.00000 207 5.2574 0.00000 208 5.3069 0.00000 209 5.3683 0.00000 210 5.3902 0.00000 211 5.4138 0.00000 212 5.4840 0.00000 213 5.4968 0.00000 214 5.5245 0.00000 215 5.6282 0.00000 216 5.6584 0.00000 217 5.6760 0.00000 218 5.7675 0.00000 219 5.7705 0.00000 220 5.8063 0.00000 221 5.8131 0.00000 222 5.9049 0.00000 223 6.0285 0.00000 224 6.0610 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5710 2.00000 2 -28.5617 2.00000 3 -26.1084 2.00000 4 -26.0950 2.00000 5 -25.7125 2.00000 6 -25.6757 2.00000 7 -25.5285 2.00000 8 -25.4932 2.00000 9 -25.4380 2.00000 10 -25.3226 2.00000 11 -25.1250 2.00000 12 -25.1074 2.00000 13 -24.9535 2.00000 14 -24.9411 2.00000 15 -24.7225 2.00000 16 -24.7119 2.00000 17 -24.4891 2.00000 18 -24.4713 2.00000 19 -24.2729 2.00000 20 -24.2526 2.00000 21 -24.1604 2.00000 22 -24.0950 2.00000 23 -23.3042 2.00000 24 -23.2909 2.00000 25 -23.2006 2.00000 26 -23.1996 2.00000 27 -22.2921 2.00000 28 -22.2875 2.00000 29 -22.0212 2.00000 30 -22.0186 2.00000 31 -21.6691 2.00000 32 -21.5790 2.00000 33 -21.5361 2.00000 34 -21.4773 2.00000 35 -20.8367 2.00000 36 -20.7465 2.00000 37 -20.6893 2.00000 38 -20.6478 2.00000 39 -20.5129 2.00000 40 -20.4933 2.00000 41 -14.8430 2.00000 42 -14.6787 2.00000 43 -13.9569 2.00000 44 -13.8924 2.00000 45 -13.7925 2.00000 46 -13.7712 2.00000 47 -13.3937 2.00000 48 -13.2850 2.00000 49 -13.1237 2.00000 50 -13.1197 2.00000 51 -12.8371 2.00000 52 -12.8170 2.00000 53 -12.5790 2.00000 54 -12.5197 2.00000 55 -11.9627 2.00000 56 -11.9519 2.00000 57 -11.6342 2.00000 58 -11.5541 2.00000 59 -11.5415 2.00000 60 -11.3167 2.00000 61 -11.1780 2.00000 62 -11.1456 2.00000 63 -11.1312 2.00000 64 -11.0606 2.00000 65 -10.9137 2.00000 66 -10.9136 2.00000 67 -10.8024 2.00000 68 -10.6802 2.00000 69 -10.5000 2.00000 70 -10.4983 2.00000 71 -10.3148 2.00000 72 -10.2924 2.00000 73 -10.2415 2.00000 74 -10.2117 2.00000 75 -10.1772 2.00000 76 -10.1186 2.00000 77 -10.0737 2.00000 78 -9.9928 2.00000 79 -9.8462 2.00000 80 -9.7738 2.00000 81 -9.7710 2.00000 82 -9.6631 2.00000 83 -9.4988 2.00000 84 -9.4556 2.00000 85 -9.1134 2.00000 86 -9.0336 2.00000 87 -8.8246 2.00000 88 -8.7041 2.00000 89 -8.6191 2.00000 90 -8.5578 2.00000 91 -8.4598 2.00000 92 -8.3880 2.00000 93 -8.3754 2.00000 94 -8.3424 2.00000 95 -8.2784 2.00000 96 -8.2459 2.00000 97 -8.1786 2.00000 98 -8.1367 2.00000 99 -8.1230 2.00000 100 -8.0688 2.00000 101 -8.0551 2.00000 102 -8.0120 2.00000 103 -8.0012 2.00000 104 -7.9751 2.00000 105 -7.8975 2.00000 106 -7.8202 2.00000 107 -7.8025 2.00000 108 -7.7269 2.00000 109 -7.6988 2.00000 110 -7.6655 2.00000 111 -7.6205 2.00000 112 -7.6051 2.00000 113 -7.5487 2.00000 114 -7.5382 2.00000 115 -7.4721 2.00000 116 -7.4477 2.00000 117 -7.0474 2.00000 118 -7.0187 2.00000 119 -6.8804 2.00000 120 -6.8136 2.00000 121 -6.7847 2.00000 122 -6.7605 2.00000 123 -6.6570 2.00000 124 -6.6167 2.00000 125 -6.4694 2.00000 126 -6.4495 2.00000 127 -6.3778 2.00000 128 -6.3340 2.00000 129 -6.2540 2.00000 130 -6.2315 2.00000 131 -6.1405 2.00000 132 -6.1193 2.00000 133 -5.5216 2.00000 134 -5.4788 2.00000 135 -5.3237 2.00000 136 -5.2565 2.00000 137 -5.1793 2.00000 138 -5.1373 2.00000 139 -4.9799 2.00000 140 -4.8754 2.00000 141 -4.7364 2.00000 142 -4.7211 2.00000 143 -4.5746 2.00000 144 -4.5727 2.00000 145 -4.4434 2.00000 146 -4.4393 2.00000 147 -4.2661 2.00000 148 -4.2528 2.00000 149 -4.1714 2.00000 150 -4.1074 2.00000 151 -4.0624 2.00000 152 -4.0420 2.00000 153 -3.7330 2.00000 154 -3.6894 2.00000 155 -2.7504 2.00000 156 -2.7363 2.00000 157 -2.6310 2.00000 158 -2.5772 2.00000 159 -2.4171 2.00000 160 -2.4070 2.00000 161 -0.9183 0.00000 162 -0.0970 0.00000 163 0.5542 0.00000 164 0.6666 0.00000 165 0.9638 0.00000 166 1.4204 0.00000 167 1.6441 0.00000 168 1.7402 0.00000 169 1.9141 0.00000 170 2.1684 0.00000 171 2.2356 0.00000 172 2.4072 0.00000 173 2.5403 0.00000 174 2.5917 0.00000 175 2.6228 0.00000 176 2.7071 0.00000 177 2.8586 0.00000 178 2.9746 0.00000 179 3.0694 0.00000 180 3.1222 0.00000 181 3.1485 0.00000 182 3.1948 0.00000 183 3.3561 0.00000 184 3.4033 0.00000 185 3.4367 0.00000 186 3.5727 0.00000 187 3.5915 0.00000 188 3.6279 0.00000 189 3.7561 0.00000 190 3.8865 0.00000 191 4.0848 0.00000 192 4.1383 0.00000 193 4.2232 0.00000 194 4.3068 0.00000 195 4.3245 0.00000 196 4.4488 0.00000 197 4.4643 0.00000 198 4.5085 0.00000 199 4.5917 0.00000 200 4.6682 0.00000 201 4.6990 0.00000 202 4.8511 0.00000 203 4.9058 0.00000 204 4.9914 0.00000 205 4.9970 0.00000 206 5.1693 0.00000 207 5.1883 0.00000 208 5.2413 0.00000 209 5.2644 0.00000 210 5.3177 0.00000 211 5.3386 0.00000 212 5.3985 0.00000 213 5.5048 0.00000 214 5.5909 0.00000 215 5.6499 0.00000 216 5.6646 0.00000 217 5.7473 0.00000 218 5.7928 0.00000 219 5.8071 0.00000 220 5.8646 0.00000 221 5.9170 0.00000 222 5.9256 0.00000 223 5.9851 0.00000 224 6.0404 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5684 2.00000 2 -28.5684 2.00000 3 -26.1024 2.00000 4 -26.1024 2.00000 5 -25.6847 2.00000 6 -25.6847 2.00000 7 -25.5727 2.00000 8 -25.5727 2.00000 9 -25.2795 2.00000 10 -25.2795 2.00000 11 -25.1482 2.00000 12 -25.1482 2.00000 13 -24.9480 2.00000 14 -24.9480 2.00000 15 -24.6734 2.00000 16 -24.6734 2.00000 17 -24.4183 2.00000 18 -24.4183 2.00000 19 -24.3875 2.00000 20 -24.3875 2.00000 21 -24.1319 2.00000 22 -24.1319 2.00000 23 -23.2970 2.00000 24 -23.2970 2.00000 25 -23.2001 2.00000 26 -23.2001 2.00000 27 -22.2925 2.00000 28 -22.2925 2.00000 29 -21.9945 2.00000 30 -21.9945 2.00000 31 -21.6224 2.00000 32 -21.6224 2.00000 33 -21.5416 2.00000 34 -21.5416 2.00000 35 -20.7937 2.00000 36 -20.7937 2.00000 37 -20.6595 2.00000 38 -20.6595 2.00000 39 -20.4989 2.00000 40 -20.4989 2.00000 41 -14.7405 2.00000 42 -14.7405 2.00000 43 -13.8537 2.00000 44 -13.8537 2.00000 45 -13.6659 2.00000 46 -13.6659 2.00000 47 -13.5116 2.00000 48 -13.5116 2.00000 49 -12.9276 2.00000 50 -12.9276 2.00000 51 -12.8148 2.00000 52 -12.8148 2.00000 53 -12.6895 2.00000 54 -12.6895 2.00000 55 -11.9097 2.00000 56 -11.9097 2.00000 57 -11.7234 2.00000 58 -11.7234 2.00000 59 -11.5009 2.00000 60 -11.5009 2.00000 61 -11.1641 2.00000 62 -11.1641 2.00000 63 -11.0948 2.00000 64 -11.0948 2.00000 65 -10.8972 2.00000 66 -10.8972 2.00000 67 -10.7946 2.00000 68 -10.7946 2.00000 69 -10.5186 2.00000 70 -10.5186 2.00000 71 -10.3668 2.00000 72 -10.3668 2.00000 73 -10.2559 2.00000 74 -10.2559 2.00000 75 -10.1521 2.00000 76 -10.1521 2.00000 77 -9.8623 2.00000 78 -9.8623 2.00000 79 -9.8454 2.00000 80 -9.8454 2.00000 81 -9.8144 2.00000 82 -9.8144 2.00000 83 -9.4122 2.00000 84 -9.4122 2.00000 85 -9.1348 2.00000 86 -9.1348 2.00000 87 -8.7072 2.00000 88 -8.7072 2.00000 89 -8.5547 2.00000 90 -8.5547 2.00000 91 -8.4462 2.00000 92 -8.4462 2.00000 93 -8.3609 2.00000 94 -8.3609 2.00000 95 -8.2814 2.00000 96 -8.2814 2.00000 97 -8.1504 2.00000 98 -8.1504 2.00000 99 -8.0269 2.00000 100 -8.0269 2.00000 101 -8.0170 2.00000 102 -8.0170 2.00000 103 -7.9193 2.00000 104 -7.9193 2.00000 105 -7.8667 2.00000 106 -7.8667 2.00000 107 -7.7948 2.00000 108 -7.7948 2.00000 109 -7.7384 2.00000 110 -7.7384 2.00000 111 -7.5851 2.00000 112 -7.5851 2.00000 113 -7.5387 2.00000 114 -7.5387 2.00000 115 -7.4219 2.00000 116 -7.4219 2.00000 117 -7.0835 2.00000 118 -7.0835 2.00000 119 -6.8972 2.00000 120 -6.8972 2.00000 121 -6.7608 2.00000 122 -6.7608 2.00000 123 -6.6204 2.00000 124 -6.6204 2.00000 125 -6.4121 2.00000 126 -6.4121 2.00000 127 -6.3281 2.00000 128 -6.3281 2.00000 129 -6.2556 2.00000 130 -6.2556 2.00000 131 -6.0639 2.00000 132 -6.0639 2.00000 133 -5.4584 2.00000 134 -5.4584 2.00000 135 -5.2969 2.00000 136 -5.2969 2.00000 137 -5.1946 2.00000 138 -5.1946 2.00000 139 -4.9400 2.00000 140 -4.9400 2.00000 141 -4.6770 2.00000 142 -4.6770 2.00000 143 -4.5803 2.00000 144 -4.5803 2.00000 145 -4.4051 2.00000 146 -4.4051 2.00000 147 -4.2610 2.00000 148 -4.2610 2.00000 149 -4.1406 2.00000 150 -4.1406 2.00000 151 -4.0893 2.00000 152 -4.0893 2.00000 153 -3.7200 2.00000 154 -3.7200 2.00000 155 -2.7428 2.00000 156 -2.7428 2.00000 157 -2.6056 2.00000 158 -2.6056 2.00000 159 -2.4137 2.00000 160 -2.4137 2.00000 161 -0.8409 0.00000 162 -0.8409 0.00000 163 0.6191 0.00000 164 0.6191 0.00000 165 1.4960 0.00000 166 1.4960 0.00000 167 1.6855 0.00000 168 1.6855 0.00000 169 2.0343 0.00000 170 2.0343 0.00000 171 2.3268 0.00000 172 2.3268 0.00000 173 2.6404 0.00000 174 2.6404 0.00000 175 2.6674 0.00000 176 2.6674 0.00000 177 2.8846 0.00000 178 2.8846 0.00000 179 3.0277 0.00000 180 3.0277 0.00000 181 3.1272 0.00000 182 3.1272 0.00000 183 3.3343 0.00000 184 3.3343 0.00000 185 3.4725 0.00000 186 3.4725 0.00000 187 3.6153 0.00000 188 3.6153 0.00000 189 3.8379 0.00000 190 3.8379 0.00000 191 3.9973 0.00000 192 3.9973 0.00000 193 4.3339 0.00000 194 4.3339 0.00000 195 4.3880 0.00000 196 4.3880 0.00000 197 4.4812 0.00000 198 4.4812 0.00000 199 4.6106 0.00000 200 4.6106 0.00000 201 4.8076 0.00000 202 4.8076 0.00000 203 4.9205 0.00000 204 4.9205 0.00000 205 4.9909 0.00000 206 4.9909 0.00000 207 5.1961 0.00000 208 5.1961 0.00000 209 5.3470 0.00000 210 5.3470 0.00000 211 5.4522 0.00000 212 5.4522 0.00000 213 5.4894 0.00000 214 5.4894 0.00000 215 5.6312 0.00000 216 5.6312 0.00000 217 5.7618 0.00000 218 5.7618 0.00000 219 5.9160 0.00000 220 5.9160 0.00000 221 5.9821 0.00000 222 5.9821 0.00000 223 6.0547 0.00000 224 6.0547 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5670 2.00000 2 -28.5657 2.00000 3 -26.1016 2.00000 4 -26.0992 2.00000 5 -25.6871 2.00000 6 -25.6690 2.00000 7 -25.6000 2.00000 8 -25.5767 2.00000 9 -25.2730 2.00000 10 -25.2576 2.00000 11 -25.1903 2.00000 12 -25.1444 2.00000 13 -24.9508 2.00000 14 -24.9438 2.00000 15 -24.7379 2.00000 16 -24.7176 2.00000 17 -24.4892 2.00000 18 -24.4641 2.00000 19 -24.2665 2.00000 20 -24.2589 2.00000 21 -24.1264 2.00000 22 -24.1224 2.00000 23 -23.3019 2.00000 24 -23.2920 2.00000 25 -23.2025 2.00000 26 -23.1992 2.00000 27 -22.2940 2.00000 28 -22.2861 2.00000 29 -22.0312 2.00000 30 -22.0117 2.00000 31 -21.6804 2.00000 32 -21.5697 2.00000 33 -21.5063 2.00000 34 -21.4887 2.00000 35 -20.8734 2.00000 36 -20.7550 2.00000 37 -20.6695 2.00000 38 -20.6344 2.00000 39 -20.5216 2.00000 40 -20.4853 2.00000 41 -14.7871 2.00000 42 -14.7693 2.00000 43 -13.8762 2.00000 44 -13.8662 2.00000 45 -13.7571 2.00000 46 -13.7341 2.00000 47 -13.4526 2.00000 48 -13.4218 2.00000 49 -13.1315 2.00000 50 -13.0939 2.00000 51 -12.8505 2.00000 52 -12.8286 2.00000 53 -12.5773 2.00000 54 -12.5296 2.00000 55 -11.8880 2.00000 56 -11.7890 2.00000 57 -11.7228 2.00000 58 -11.6864 2.00000 59 -11.4852 2.00000 60 -11.3253 2.00000 61 -11.2009 2.00000 62 -11.1295 2.00000 63 -11.1158 2.00000 64 -11.0827 2.00000 65 -10.9075 2.00000 66 -10.8902 2.00000 67 -10.8252 2.00000 68 -10.7117 2.00000 69 -10.5563 2.00000 70 -10.3817 2.00000 71 -10.3515 2.00000 72 -10.2421 2.00000 73 -10.2162 2.00000 74 -10.1978 2.00000 75 -10.1760 2.00000 76 -10.1650 2.00000 77 -10.0209 2.00000 78 -9.9971 2.00000 79 -9.8450 2.00000 80 -9.7882 2.00000 81 -9.7595 2.00000 82 -9.7535 2.00000 83 -9.4813 2.00000 84 -9.3832 2.00000 85 -9.2098 2.00000 86 -9.0620 2.00000 87 -8.7523 2.00000 88 -8.7450 2.00000 89 -8.6484 2.00000 90 -8.5939 2.00000 91 -8.4320 2.00000 92 -8.4150 2.00000 93 -8.3498 2.00000 94 -8.3492 2.00000 95 -8.2655 2.00000 96 -8.2560 2.00000 97 -8.1700 2.00000 98 -8.1555 2.00000 99 -8.1177 2.00000 100 -8.1078 2.00000 101 -8.0896 2.00000 102 -7.9952 2.00000 103 -7.9896 2.00000 104 -7.8753 2.00000 105 -7.8666 2.00000 106 -7.8163 2.00000 107 -7.8018 2.00000 108 -7.7214 2.00000 109 -7.7029 2.00000 110 -7.6644 2.00000 111 -7.6294 2.00000 112 -7.6232 2.00000 113 -7.5605 2.00000 114 -7.5227 2.00000 115 -7.4453 2.00000 116 -7.3208 2.00000 117 -7.1121 2.00000 118 -7.0162 2.00000 119 -6.9948 2.00000 120 -6.8261 2.00000 121 -6.7887 2.00000 122 -6.7684 2.00000 123 -6.6611 2.00000 124 -6.5313 2.00000 125 -6.4744 2.00000 126 -6.4252 2.00000 127 -6.4038 2.00000 128 -6.3824 2.00000 129 -6.2497 2.00000 130 -6.2326 2.00000 131 -6.1299 2.00000 132 -6.1190 2.00000 133 -5.5512 2.00000 134 -5.4573 2.00000 135 -5.3281 2.00000 136 -5.2359 2.00000 137 -5.1649 2.00000 138 -5.1571 2.00000 139 -4.9911 2.00000 140 -4.8850 2.00000 141 -4.7092 2.00000 142 -4.7056 2.00000 143 -4.6039 2.00000 144 -4.5890 2.00000 145 -4.5159 2.00000 146 -4.3739 2.00000 147 -4.2295 2.00000 148 -4.2192 2.00000 149 -4.1558 2.00000 150 -4.1545 2.00000 151 -4.1199 2.00000 152 -4.0076 2.00000 153 -3.7305 2.00000 154 -3.6882 2.00000 155 -2.7445 2.00000 156 -2.7417 2.00000 157 -2.6495 2.00000 158 -2.5553 2.00000 159 -2.4277 2.00000 160 -2.3926 2.00000 161 -0.5512 0.00000 162 -0.5080 0.00000 163 0.4278 0.00000 164 0.5703 0.00000 165 1.1250 0.00000 166 1.1788 0.00000 167 1.7754 0.00000 168 1.9355 0.00000 169 2.0681 0.00000 170 2.1326 0.00000 171 2.2439 0.00000 172 2.4032 0.00000 173 2.5370 0.00000 174 2.5661 0.00000 175 2.7665 0.00000 176 2.7915 0.00000 177 2.8968 0.00000 178 2.9574 0.00000 179 3.0879 0.00000 180 3.1342 0.00000 181 3.1895 0.00000 182 3.2176 0.00000 183 3.3735 0.00000 184 3.3916 0.00000 185 3.4587 0.00000 186 3.5805 0.00000 187 3.5942 0.00000 188 3.6802 0.00000 189 3.7263 0.00000 190 3.7684 0.00000 191 3.9562 0.00000 192 4.0162 0.00000 193 4.1676 0.00000 194 4.2088 0.00000 195 4.3061 0.00000 196 4.4011 0.00000 197 4.5436 0.00000 198 4.5554 0.00000 199 4.6922 0.00000 200 4.7072 0.00000 201 4.8213 0.00000 202 4.8318 0.00000 203 4.8590 0.00000 204 4.8933 0.00000 205 4.9730 0.00000 206 5.0768 0.00000 207 5.0923 0.00000 208 5.1628 0.00000 209 5.2504 0.00000 210 5.3653 0.00000 211 5.4081 0.00000 212 5.4508 0.00000 213 5.5318 0.00000 214 5.5449 0.00000 215 5.5824 0.00000 216 5.5918 0.00000 217 5.6713 0.00000 218 5.7263 0.00000 219 5.7652 0.00000 220 5.8068 0.00000 221 5.8083 0.00000 222 5.9021 0.00000 223 5.9224 0.00000 224 5.9909 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.977 -0.000 0.009 -0.009 -0.000 0.019 -0.017 -0.000 -0.000 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.002 -0.009 -0.001 0.001 6.910 -0.001 0.002 10.346 -0.000 -0.000 10.346 -0.001 -0.001 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.005 -0.017 -0.001 0.002 10.346 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.002 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.000 -0.034 0.026 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.034 0.001 0.007 0.098 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.026 -0.002 0.001 -0.013 0.114 -0.000 0.002 -0.012 -0.009 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.006 0.013 -0.014 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288174 Edisp (eV): -5.44908 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81856.99439 82353.35647-88947.93936 -375.99818 226.35550 509.67110 Hartree 86593.88325 86974.01056-81085.39593 -241.27493 87.88158 306.35629 E(xc) -1471.43652 -1470.78096 -1473.94489 -0.62165 0.65943 1.50338 Local ************************165670.36323 603.79873 -270.62143 -781.40989 n-local -842.00733 -835.18888 -859.59748 -1.94462 -2.91571 1.42982 augment 207.56556 208.29108 219.88376 0.77545 -2.95627 -2.00419 Kinetic 6078.46639 6077.48290 6268.85550 13.54832 -38.59860 -34.57724 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81774 -6.83540 -5.90924 0.14040 -0.13733 0.05418 ------------------------------------------------------------------------------------- Total 5.39036 3.01591 -0.94576 -1.57649 -0.33282 1.02346 in kB 4.65297 2.60334 -0.81638 -1.36083 -0.28729 0.88345 external pressure = 2.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.499E+01 -.178E+01 0.152E+03 -.405E+01 0.179E+01 -.153E+03 -.954E+00 -.178E-01 0.116E+01 0.193E-03 0.129E-03 -.533E-03 0.499E+01 -.178E+01 0.152E+03 -.405E+01 0.179E+01 -.153E+03 -.954E+00 -.178E-01 0.116E+01 0.193E-03 0.129E-03 -.533E-03 -.584E+01 0.188E+01 -.290E+03 0.565E+01 -.236E+01 0.289E+03 0.221E+00 0.457E+00 0.110E+01 -.146E-03 0.254E-04 0.814E-03 -.584E+01 0.188E+01 -.290E+03 0.565E+01 -.236E+01 0.289E+03 0.221E+00 0.457E+00 0.110E+01 -.146E-03 0.254E-04 0.814E-03 -.249E+01 -.116E+01 -.298E+03 0.209E+01 0.294E+01 0.292E+03 0.371E+00 -.182E+01 0.590E+01 0.539E-03 0.197E-03 -.378E-02 -.392E+01 0.442E+01 0.994E+03 0.219E+01 -.528E+01 -.999E+03 0.172E+01 0.848E+00 0.421E+01 0.155E-03 0.161E-02 0.111E-02 -.249E+01 -.116E+01 -.298E+03 0.209E+01 0.294E+01 0.292E+03 0.371E+00 -.182E+01 0.590E+01 0.539E-03 0.197E-03 -.378E-02 -.392E+01 0.442E+01 0.994E+03 0.219E+01 -.528E+01 -.999E+03 0.172E+01 0.848E+00 0.421E+01 0.155E-03 0.161E-02 0.111E-02 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.218E+03 -.361E+02 0.227E+02 0.733E+01 0.151E-02 0.113E-02 -.152E-02 0.208E+03 -.114E+03 0.123E+04 -.243E+03 0.137E+03 -.126E+04 0.353E+02 -.223E+02 0.273E+02 0.135E-02 -.990E-02 0.328E-02 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.218E+03 -.361E+02 0.227E+02 0.733E+01 0.151E-02 0.113E-02 -.152E-02 0.208E+03 -.114E+03 0.123E+04 -.243E+03 0.137E+03 -.126E+04 0.353E+02 -.223E+02 0.273E+02 0.135E-02 -.990E-02 0.328E-02 0.973E+01 -.824E+02 -.882E+03 -.105E+02 0.925E+02 0.912E+03 0.799E+00 -.100E+02 -.304E+02 -.114E-03 0.717E-03 0.109E-02 -.270E+02 0.235E+03 0.122E+04 0.324E+02 -.277E+03 -.125E+04 -.538E+01 0.417E+02 0.266E+02 0.425E-02 -.565E-03 0.560E-02 0.973E+01 -.824E+02 -.882E+03 -.105E+02 0.925E+02 0.912E+03 0.799E+00 -.100E+02 -.304E+02 -.114E-03 0.717E-03 0.109E-02 -.270E+02 0.235E+03 0.122E+04 0.324E+02 -.277E+03 -.125E+04 -.538E+01 0.417E+02 0.266E+02 0.425E-02 -.565E-03 0.560E-02 -.203E+02 -.212E+03 0.721E+01 0.245E+02 0.254E+03 -.363E+02 -.416E+01 -.420E+02 0.291E+02 0.120E-02 0.122E-02 -.201E-02 0.828E+02 0.749E+02 0.445E+03 -.923E+02 -.855E+02 -.413E+03 0.946E+01 0.105E+02 -.319E+02 0.193E-02 -.627E-02 -.195E-02 -.203E+02 -.212E+03 0.721E+01 0.245E+02 0.254E+03 -.363E+02 -.416E+01 -.420E+02 0.291E+02 0.120E-02 0.122E-02 -.201E-02 0.828E+02 0.749E+02 0.445E+03 -.923E+02 -.855E+02 -.413E+03 0.946E+01 0.105E+02 -.319E+02 0.193E-02 -.627E-02 -.195E-02 0.172E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.346E+02 0.250E+02 0.130E+02 -.128E-02 0.952E-03 -.498E-02 -.226E+03 -.121E+03 0.104E+04 0.260E+03 0.143E+03 -.105E+04 -.334E+02 -.223E+02 0.779E+01 -.105E-02 -.383E-02 0.177E-02 0.172E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.346E+02 0.250E+02 0.130E+02 -.128E-02 0.952E-03 -.498E-02 -.226E+03 -.121E+03 0.104E+04 0.260E+03 0.143E+03 -.105E+04 -.334E+02 -.223E+02 0.779E+01 -.105E-02 -.383E-02 0.177E-02 -.293E+01 -.181E+02 0.183E+03 -.128E+02 0.778E+01 -.217E+03 0.157E+02 0.104E+02 0.334E+02 -.503E-02 0.216E-03 -.294E-02 0.198E+02 0.162E+02 0.648E+03 -.202E+02 -.158E+02 -.617E+03 0.385E+00 -.347E+00 -.312E+02 0.599E-02 0.442E-04 -.293E-02 -.293E+01 -.181E+02 0.183E+03 -.128E+02 0.778E+01 -.217E+03 0.157E+02 0.104E+02 0.334E+02 -.503E-02 0.216E-03 -.294E-02 0.198E+02 0.162E+02 0.648E+03 -.202E+02 -.158E+02 -.617E+03 0.385E+00 -.347E+00 -.312E+02 0.599E-02 0.442E-04 -.293E-02 -.273E+02 0.601E+02 0.120E+03 0.557E+02 -.844E+02 -.101E+03 -.284E+02 0.243E+02 -.194E+02 -.128E-02 0.104E-02 -.758E-02 0.525E+02 -.477E+02 0.788E+03 -.796E+02 0.581E+02 -.782E+03 0.270E+02 -.104E+02 -.605E+01 0.942E-03 0.177E-02 0.639E-03 -.273E+02 0.601E+02 0.120E+03 0.557E+02 -.844E+02 -.101E+03 -.284E+02 0.243E+02 -.194E+02 -.128E-02 0.104E-02 -.758E-02 0.525E+02 -.477E+02 0.788E+03 -.796E+02 0.581E+02 -.782E+03 0.270E+02 -.104E+02 -.605E+01 0.942E-03 0.177E-02 0.639E-03 0.533E+02 -.282E+02 0.178E+03 -.759E+02 0.404E+02 -.150E+03 0.226E+02 -.123E+02 -.281E+02 -.257E-02 0.240E-02 -.231E-02 -.486E+02 -.191E+02 0.494E+03 0.351E+02 0.703E+01 -.465E+03 0.135E+02 0.120E+02 -.284E+02 0.124E-02 0.158E-02 0.191E-02 0.533E+02 -.282E+02 0.178E+03 -.759E+02 0.404E+02 -.150E+03 0.226E+02 -.123E+02 -.281E+02 -.257E-02 0.240E-02 -.231E-02 -.486E+02 -.191E+02 0.494E+03 0.351E+02 0.703E+01 -.465E+03 0.135E+02 0.120E+02 -.284E+02 0.124E-02 0.158E-02 0.191E-02 -.625E+01 0.874E+00 -.814E+03 -.107E+02 0.221E+01 0.843E+03 0.170E+02 -.309E+01 -.284E+02 -.138E-02 -.184E-02 0.301E-02 0.494E+02 -.103E+02 -.110E+04 -.680E+02 0.255E+02 0.113E+04 0.186E+02 -.152E+02 -.311E+02 -.335E-02 -.137E-02 0.515E-02 -.625E+01 0.874E+00 -.814E+03 -.107E+02 0.221E+01 0.843E+03 0.170E+02 -.309E+01 -.284E+02 -.138E-02 -.184E-02 0.301E-02 0.494E+02 -.103E+02 -.110E+04 -.680E+02 0.255E+02 0.113E+04 0.186E+02 -.152E+02 -.311E+02 -.335E-02 -.137E-02 0.515E-02 -.148E+01 -.288E+01 -.738E+03 0.186E+02 0.650E+01 0.765E+03 -.171E+02 -.360E+01 -.270E+02 0.626E-03 0.134E-02 0.104E-02 -.364E+02 0.109E+02 -.110E+04 0.563E+02 0.956E+01 0.113E+04 -.199E+02 -.205E+02 -.253E+02 -.154E-02 -.994E-03 -.841E-03 -.148E+01 -.288E+01 -.738E+03 0.186E+02 0.650E+01 0.765E+03 -.171E+02 -.360E+01 -.270E+02 0.626E-03 0.134E-02 0.104E-02 -.364E+02 0.109E+02 -.110E+04 0.563E+02 0.956E+01 0.113E+04 -.199E+02 -.205E+02 -.253E+02 -.154E-02 -.994E-03 -.841E-03 -.574E+02 -.391E+00 -.114E+04 0.963E+02 -.126E+02 0.113E+04 -.390E+02 0.130E+02 0.104E+02 0.673E-03 0.907E-03 0.441E-02 0.712E+01 -.787E+01 -.414E+03 -.584E+01 0.205E+02 0.441E+03 -.129E+01 -.126E+02 -.269E+02 -.139E-02 0.755E-03 -.413E-02 -.574E+02 -.391E+00 -.114E+04 0.963E+02 -.126E+02 0.113E+04 -.390E+02 0.130E+02 0.104E+02 0.673E-03 0.907E-03 0.441E-02 0.712E+01 -.787E+01 -.414E+03 -.584E+01 0.205E+02 0.441E+03 -.129E+01 -.126E+02 -.269E+02 -.139E-02 0.755E-03 -.413E-02 0.708E+01 -.608E+02 -.194E+02 -.872E+01 0.678E+02 0.238E+02 0.165E+01 -.698E+01 -.435E+01 -.133E-03 -.975E-04 -.963E-03 -.568E+01 0.257E+02 0.174E+03 0.831E+01 -.303E+02 -.179E+03 -.255E+01 0.449E+01 0.442E+01 0.395E-05 0.213E-03 0.329E-03 0.708E+01 -.608E+02 -.194E+02 -.872E+01 0.678E+02 0.238E+02 0.165E+01 -.698E+01 -.435E+01 -.133E-03 -.975E-04 -.963E-03 -.568E+01 0.257E+02 0.174E+03 0.831E+01 -.303E+02 -.179E+03 -.255E+01 0.449E+01 0.442E+01 0.395E-05 0.213E-03 0.329E-03 -.477E+02 0.245E+02 -.959E+01 0.538E+02 -.286E+02 0.132E+02 -.607E+01 0.413E+01 -.360E+01 -.655E-04 -.160E-03 -.793E-03 0.221E+02 -.107E+02 0.173E+03 -.256E+02 0.140E+02 -.177E+03 0.355E+01 -.336E+01 0.418E+01 0.193E-03 0.870E-04 0.201E-03 -.477E+02 0.245E+02 -.959E+01 0.538E+02 -.286E+02 0.132E+02 -.607E+01 0.413E+01 -.360E+01 -.655E-04 -.160E-03 -.793E-03 0.221E+02 -.107E+02 0.173E+03 -.256E+02 0.140E+02 -.177E+03 0.355E+01 -.336E+01 0.418E+01 0.193E-03 0.870E-04 0.201E-03 0.557E+02 0.311E+02 0.879E+02 -.615E+02 -.335E+02 -.933E+02 0.571E+01 0.244E+01 0.537E+01 0.102E-03 0.349E-04 -.312E-03 -.358E+02 -.230E+02 0.109E+03 0.422E+02 0.269E+02 -.108E+03 -.632E+01 -.391E+01 -.115E+01 -.177E-03 -.135E-03 0.104E-03 0.557E+02 0.311E+02 0.879E+02 -.615E+02 -.335E+02 -.933E+02 0.571E+01 0.244E+01 0.537E+01 0.102E-03 0.349E-04 -.312E-03 -.358E+02 -.230E+02 0.109E+03 0.422E+02 0.269E+02 -.108E+03 -.632E+01 -.391E+01 -.115E+01 -.177E-03 -.135E-03 0.104E-03 0.167E+02 -.622E+02 0.170E+01 -.186E+02 0.701E+02 -.196E-01 0.187E+01 -.783E+01 -.165E+01 -.119E-04 0.157E-04 -.871E-03 -.138E+02 0.307E+02 0.193E+03 0.150E+02 -.368E+02 -.198E+03 -.122E+01 0.610E+01 0.440E+01 0.134E-03 0.208E-04 0.226E-03 0.167E+02 -.622E+02 0.170E+01 -.186E+02 0.701E+02 -.196E-01 0.187E+01 -.783E+01 -.165E+01 -.119E-04 0.157E-04 -.871E-03 -.138E+02 0.307E+02 0.193E+03 0.150E+02 -.368E+02 -.198E+03 -.122E+01 0.610E+01 0.440E+01 0.134E-03 0.208E-04 0.226E-03 -.726E+02 -.107E+02 0.645E+02 0.803E+02 0.111E+02 -.666E+02 -.773E+01 -.438E+00 0.215E+01 0.341E-03 0.193E-03 -.473E-03 0.216E+01 -.579E+01 0.157E+03 -.557E+01 0.637E+01 -.162E+03 0.339E+01 -.540E+00 0.467E+01 -.140E-03 0.533E-04 -.187E-03 -.726E+02 -.107E+02 0.645E+02 0.803E+02 0.111E+02 -.666E+02 -.773E+01 -.438E+00 0.215E+01 0.341E-03 0.193E-03 -.473E-03 0.216E+01 -.579E+01 0.157E+03 -.557E+01 0.637E+01 -.162E+03 0.339E+01 -.540E+00 0.467E+01 -.140E-03 0.533E-04 -.187E-03 0.267E+02 0.251E+02 0.781E+02 -.287E+02 -.291E+02 -.817E+02 0.205E+01 0.392E+01 0.360E+01 -.827E-04 0.120E-03 -.118E-03 -.602E+02 -.324E+02 0.114E+03 0.671E+02 0.361E+02 -.116E+03 -.691E+01 -.362E+01 0.194E+01 0.328E-04 -.725E-04 0.480E-04 0.267E+02 0.251E+02 0.781E+02 -.287E+02 -.291E+02 -.817E+02 0.205E+01 0.392E+01 0.360E+01 -.827E-04 0.120E-03 -.118E-03 -.602E+02 -.324E+02 0.114E+03 0.671E+02 0.361E+02 -.116E+03 -.691E+01 -.362E+01 0.194E+01 0.328E-04 -.725E-04 0.480E-04 0.663E+00 -.183E+02 -.522E+02 -.165E+01 0.224E+02 0.468E+02 0.101E+01 -.412E+01 0.537E+01 -.489E-04 0.294E-03 -.523E-03 0.232E+02 0.587E+02 -.136E+03 -.240E+02 -.655E+02 0.133E+03 0.778E+00 0.685E+01 0.327E+01 -.507E-04 -.227E-03 0.475E-03 0.663E+00 -.183E+02 -.522E+02 -.165E+01 0.224E+02 0.468E+02 0.101E+01 -.412E+01 0.537E+01 -.489E-04 0.294E-03 -.523E-03 0.232E+02 0.587E+02 -.136E+03 -.240E+02 -.655E+02 0.133E+03 0.778E+00 0.685E+01 0.327E+01 -.507E-04 -.227E-03 0.475E-03 -.487E+02 0.171E+02 -.110E+03 0.548E+02 -.213E+02 0.108E+03 -.606E+01 0.421E+01 0.162E+01 0.178E-03 -.146E-03 -.284E-04 -.450E+02 -.204E+02 -.148E+03 0.510E+02 0.228E+02 0.144E+03 -.608E+01 -.238E+01 0.317E+01 0.186E-03 0.106E-04 0.349E-03 -.487E+02 0.171E+02 -.110E+03 0.548E+02 -.213E+02 0.108E+03 -.606E+01 0.421E+01 0.162E+01 0.178E-03 -.146E-03 -.284E-04 -.450E+02 -.204E+02 -.148E+03 0.510E+02 0.228E+02 0.144E+03 -.608E+01 -.238E+01 0.317E+01 0.186E-03 0.106E-04 0.349E-03 0.480E+02 0.153E+02 -.103E+03 -.541E+02 -.194E+02 0.101E+03 0.615E+01 0.416E+01 0.132E+01 0.192E-04 0.485E-04 -.138E-03 0.491E+02 -.145E+02 -.147E+03 -.554E+02 0.165E+02 0.143E+03 0.628E+01 -.192E+01 0.349E+01 0.355E-03 -.151E-03 0.521E-03 0.480E+02 0.153E+02 -.103E+03 -.541E+02 -.194E+02 0.101E+03 0.615E+01 0.416E+01 0.132E+01 0.192E-04 0.485E-04 -.138E-03 0.491E+02 -.145E+02 -.147E+03 -.554E+02 0.165E+02 0.143E+03 0.628E+01 -.192E+01 0.349E+01 0.355E-03 -.151E-03 0.521E-03 -.380E+01 -.140E+02 -.364E+02 0.502E+01 0.178E+02 0.309E+02 -.126E+01 -.377E+01 0.555E+01 -.894E-04 0.202E-05 -.290E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.775E+02 0.165E+03 -.405E+00 0.773E+01 0.146E+01 -.370E-04 0.410E-03 0.592E-03 -.380E+01 -.140E+02 -.364E+02 0.502E+01 0.178E+02 0.309E+02 -.126E+01 -.377E+01 0.555E+01 -.894E-04 0.202E-05 -.290E-03 -.155E+02 0.697E+02 -.166E+03 0.159E+02 -.775E+02 0.165E+03 -.405E+00 0.773E+01 0.146E+01 -.370E-04 0.410E-03 0.592E-03 0.241E+02 -.732E+02 -.185E+03 -.269E+02 0.808E+02 0.184E+03 0.286E+01 -.767E+01 0.105E+01 0.284E-04 -.428E-04 0.859E-03 0.402E+02 0.953E+01 -.778E+00 -.468E+02 -.110E+02 -.364E+01 0.663E+01 0.139E+01 0.440E+01 -.911E-05 -.281E-05 -.646E-03 0.241E+02 -.732E+02 -.185E+03 -.269E+02 0.808E+02 0.184E+03 0.286E+01 -.767E+01 0.105E+01 0.284E-04 -.428E-04 0.859E-03 0.402E+02 0.953E+01 -.778E+00 -.468E+02 -.110E+02 -.364E+01 0.663E+01 0.139E+01 0.440E+01 -.911E-05 -.281E-05 -.646E-03 0.545E+02 0.369E+02 -.239E+03 -.598E+02 -.410E+02 0.244E+03 0.544E+01 0.417E+01 -.478E+01 -.389E-04 0.105E-03 0.100E-02 -.326E+02 0.173E+02 -.872E+01 0.389E+02 -.196E+02 0.472E+01 -.629E+01 0.237E+01 0.396E+01 0.745E-04 -.341E-04 -.810E-03 0.545E+02 0.369E+02 -.239E+03 -.598E+02 -.410E+02 0.244E+03 0.544E+01 0.417E+01 -.478E+01 -.389E-04 0.105E-03 0.100E-02 -.326E+02 0.173E+02 -.872E+01 0.389E+02 -.196E+02 0.472E+01 -.629E+01 0.237E+01 0.396E+01 0.745E-04 -.341E-04 -.810E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.203E+02 0.194E+03 -.774E-12 -.572E-12 -.551E-13 0.162E+02 -.203E+02 -.194E+03 0.447E-02 -.164E-01 -.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02914 -0.18774 15.16783 0.014738 -0.003220 0.029465 3.57610 4.76256 15.16783 0.014738 -0.003220 0.029465 6.73909 9.19267 21.22962 0.011748 -0.026857 -0.022743 3.13385 4.24238 21.22962 0.011748 -0.026857 -0.022743 3.16326 8.16531 18.99792 -0.021148 -0.037814 -0.015708 4.13197 1.36704 12.86326 0.002420 -0.004721 -0.013396 6.76849 3.21502 18.99792 -0.021148 -0.037814 -0.015708 0.52673 6.31733 12.86326 0.002420 -0.004721 -0.013396 0.79405 2.39224 18.88264 -0.023470 0.029396 0.009172 6.65686 7.07709 12.23247 -0.028977 0.004397 -0.002549 4.39928 7.34253 18.88264 -0.023470 0.029396 0.009172 3.05162 2.12680 12.23247 -0.028977 0.004397 -0.002549 3.11500 8.66004 20.49240 -0.013705 -0.006626 0.007007 4.38147 0.05840 12.25262 0.007870 -0.017130 -0.042560 6.72023 3.70974 20.49240 -0.013705 -0.006626 0.007007 0.77624 5.00870 12.25262 0.007870 -0.017130 -0.042560 3.19382 9.35745 18.18143 -0.005734 0.001548 0.008667 3.72574 1.08427 14.33825 0.019729 -0.040854 0.036259 6.79906 4.40716 18.18143 -0.005734 0.001548 0.008667 0.12051 6.03456 14.33825 0.019729 -0.040854 0.036259 1.97915 7.30269 18.77662 0.048666 0.049842 0.006542 5.38725 2.19725 12.90709 -0.025686 0.021832 -0.008299 5.58439 2.35240 18.77662 0.048666 0.049842 0.006542 1.78202 7.14754 12.90709 -0.025686 0.021832 -0.008299 1.26969 0.61761 16.63572 -0.028250 -0.000945 0.021434 5.73162 8.68085 14.05849 -0.050295 0.114409 0.124338 4.87492 5.56790 16.63572 -0.028250 -0.000945 0.021434 2.12639 3.73056 14.05849 -0.050295 0.114409 0.124338 1.90658 4.94028 16.50586 0.012604 0.034448 0.003415 5.05943 4.66139 13.86609 -0.044055 -0.033996 -0.017475 5.51181 -0.01002 16.50586 0.012604 0.034448 0.003415 1.45419 9.61169 13.86609 -0.044055 -0.033996 -0.017475 0.71583 7.83894 16.00580 -0.003405 -0.009239 -0.004843 6.95556 1.89777 14.84386 0.006853 -0.005379 0.041383 4.32107 2.88865 16.00580 -0.003405 -0.009239 -0.004843 3.35032 6.84806 14.84386 0.006853 -0.005379 0.041383 1.11572 0.60671 20.77619 0.001818 -0.023964 -0.043679 1.02562 7.81734 21.91215 -0.021511 -0.024525 0.013126 4.72095 5.55700 20.77619 0.001818 -0.023964 -0.043679 4.63085 2.86704 21.91215 -0.021511 -0.024525 0.013126 1.54900 5.49073 20.55797 -0.028484 0.011920 -0.097786 1.62150 3.01396 22.02342 -0.000930 0.012244 -0.015257 5.15423 0.54043 20.55797 -0.028484 0.011920 -0.097786 5.22674 7.96426 22.02342 -0.000930 0.012244 -0.015257 2.85644 5.35796 23.05084 -0.030816 0.009835 0.060329 3.22130 3.39698 19.40048 -0.008358 0.029922 -0.021572 6.46168 0.40766 23.05084 -0.030816 0.009835 0.060329 6.82654 8.34727 19.40048 -0.008358 0.029922 -0.021572 1.09364 1.41987 17.15587 -0.010262 -0.005585 -0.031366 6.12006 8.01587 13.40144 0.090767 -0.130836 -0.133131 4.69887 6.37017 17.15587 -0.010262 -0.005585 -0.031366 2.51483 3.06558 13.40144 0.090767 -0.130836 -0.133131 1.99327 0.13791 17.08658 -0.028309 0.013757 0.021353 5.17430 9.22440 13.39391 0.027744 -0.046801 0.019028 5.59851 5.08821 17.08658 -0.028309 0.013757 0.021353 1.56907 4.27410 13.39391 0.027744 -0.046801 0.019028 1.21330 4.66512 15.86653 -0.042877 0.043789 -0.037639 5.90464 5.16359 14.01085 0.073446 0.032172 0.008116 4.81854 9.61541 15.86653 -0.042877 0.043789 -0.037639 2.29940 0.21330 14.01085 0.073446 0.032172 0.008116 1.67332 5.87361 16.69093 0.006950 -0.006973 0.000984 5.23489 3.86152 13.30262 -0.010469 -0.011892 -0.016079 5.27856 0.92331 16.69093 0.006950 -0.006973 0.000984 1.62965 8.81181 13.30262 -0.010469 -0.011892 -0.016079 1.66139 7.88842 15.73860 -0.028165 0.017239 -0.002774 6.34974 2.00048 14.00815 -0.029597 0.034491 -0.031469 5.26662 2.93813 15.73860 -0.028165 0.017239 -0.002774 2.74450 6.95078 14.00815 -0.029597 0.034491 -0.031469 0.37457 7.12228 15.32930 -0.012425 -0.019356 -0.014502 0.58899 2.34033 14.59689 0.006344 0.035520 -0.013882 3.97981 2.17198 15.32930 -0.012425 -0.019356 -0.014502 4.19422 7.29062 14.59689 0.006344 0.035520 -0.013882 0.97183 1.21510 19.97628 0.016392 -0.008615 0.021269 0.93130 6.92873 21.47476 -0.007105 0.018135 0.017830 4.57706 6.16539 19.97628 0.016392 -0.008615 0.021269 4.53654 1.97844 21.47476 -0.007105 0.018135 0.017830 1.91077 0.05187 20.55007 -0.001673 0.002084 0.017964 1.86135 8.13702 21.45907 0.002629 0.010373 0.017829 5.51601 5.00217 20.55007 -0.001673 0.002084 0.017964 5.46659 3.18672 21.45907 0.002629 0.010373 0.017829 0.74151 4.94019 20.37212 0.045770 0.054872 0.024536 0.78086 3.26108 21.54376 0.007410 0.005845 -0.017393 4.34674 -0.01011 20.37212 0.045770 0.054872 0.024536 4.38610 8.21138 21.54376 0.007410 0.005845 -0.017393 1.72714 6.05414 19.73229 -0.020245 -0.011820 0.076965 1.66733 2.04606 21.82794 0.010435 -0.019396 -0.012787 5.33238 1.10384 19.73229 -0.020245 -0.011820 0.076965 5.27256 6.99636 21.82794 0.010435 -0.019396 -0.012787 2.49609 6.26063 22.93191 0.012072 -0.074637 0.023572 2.41919 3.22194 18.85912 -0.002515 -0.012516 0.010212 6.10132 1.31033 22.93191 0.012072 -0.074637 0.023572 6.02442 8.17223 18.85912 -0.002515 -0.012516 0.010212 -1.40262 -0.05724 23.60613 0.107610 -0.018128 -0.002248 0.41189 8.04289 18.89636 -0.005551 0.013756 -0.001658 2.20262 4.89306 23.60613 0.107610 -0.018128 -0.002248 4.01713 3.09260 18.89636 -0.005551 0.013756 -0.001658 ----------------------------------------------------------------------------------- total drift: -0.001656 0.001095 0.001995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0209781294 eV energy without entropy= -505.0209781294 energy(sigma->0) = -505.02097813 d Force = 0.4670321E-02[ 0.300E-02, 0.634E-02] d Energy = 0.4783303E-02-0.113E-03 d Force =-0.7828994E+01[-0.782E+01,-0.784E+01] d Ewald =-0.7828997E+01 0.335E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2060389E-01 (-0.8677980E+00) number of electron 319.9999982 magnetization augmentation part 24.3004140 magnetization free energy = -0.499551290178E+03 energy without entropy= -0.499551290178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1898717E-01 (-0.2177069E-01) number of electron 319.9999982 magnetization augmentation part 24.2988976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.499570277344E+03 energy without entropy= -0.499570277344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1368122E-02 (-0.5733205E-03) number of electron 319.9999982 magnetization augmentation part 24.2984457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.0584 1.4985 free energy = -0.499568909223E+03 energy without entropy= -0.499568909223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1881912E-03 (-0.3329068E-03) number of electron 319.9999982 magnetization augmentation part 24.2989238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 2.0096 1.0463 1.0463 free energy = -0.499568721032E+03 energy without entropy= -0.499568721032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3748175E-04 (-0.7020206E-04) number of electron 319.9999982 magnetization augmentation part 24.2986637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 2.4046 1.0632 1.0632 0.8405 free energy = -0.499568683550E+03 energy without entropy= -0.499568683550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1054582E-04 (-0.9462624E-05) number of electron 319.9999982 magnetization augmentation part 24.2985824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.5323 1.3903 1.0885 0.9771 0.9771 free energy = -0.499568694096E+03 energy without entropy= -0.499568694096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 481( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3051318E-06 (-0.1873915E-05) number of electron 319.9999982 magnetization augmentation part 24.2985824 magnetization free energy = -0.499568693790E+03 energy without entropy= -0.499568693790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6511 2 -41.6511 3 -44.7247 4 -44.7247 5-100.1169 6 -96.4657 7-100.1169 8 -96.4657 9 -79.8414 10 -75.9367 11 -79.8414 12 -75.9367 13 -80.2297 14 -76.0010 15 -80.2297 16 -76.0010 17 -79.4880 18 -76.4367 19 -79.4880 20 -76.4367 21 -79.8114 22 -76.3275 23 -79.8114 24 -76.3275 25 -78.4886 26 -76.9422 27 -78.4886 28 -76.9422 29 -78.5319 30 -76.9039 31 -78.5319 32 -76.9039 33 -77.6300 34 -77.4434 35 -77.6300 36 -77.4434 37 -80.7969 38 -80.7178 39 -80.7969 40 -80.7178 41 -80.7070 42 -80.7147 43 -80.7070 44 -80.7147 45 -81.3949 46 -79.9563 47 -81.3949 48 -79.9563 49 -42.5050 50 -39.9628 51 -42.5050 52 -39.9628 53 -42.2092 54 -39.7596 55 -42.2092 56 -39.7596 57 -42.0536 58 -40.2365 59 -42.0536 60 -40.2365 61 -42.2877 62 -40.1854 63 -42.2877 64 -40.1854 65 -41.5866 66 -39.9725 67 -41.5866 68 -39.9725 69 -40.1592 70 -41.1379 71 -40.1592 72 -41.1379 73 -43.6583 74 -44.2117 75 -43.6583 76 -44.2117 77 -44.2075 78 -44.0567 79 -44.2075 80 -44.0567 81 -44.1472 82 -44.0928 83 -44.1472 84 -44.0928 85 -43.5220 86 -44.2553 87 -43.5220 88 -44.2553 89 -45.1168 90 -43.4035 91 -45.1168 92 -43.4035 93 -45.2375 94 -43.2442 95 -45.2375 96 -43.2442 E-fermi : -2.0936 XC(G=0): -4.2043 alpha+bet : -3.1374 Fermi energy: -2.0936266240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5713 2.00000 2 -28.5528 2.00000 3 -26.1490 2.00000 4 -26.1252 2.00000 5 -25.7282 2.00000 6 -25.6409 2.00000 7 -25.5519 2.00000 8 -25.4821 2.00000 9 -25.4740 2.00000 10 -25.2508 2.00000 11 -25.1204 2.00000 12 -25.0847 2.00000 13 -24.9740 2.00000 14 -24.9491 2.00000 15 -24.6747 2.00000 16 -24.6696 2.00000 17 -24.4133 2.00000 18 -24.4121 2.00000 19 -24.3924 2.00000 20 -24.3558 2.00000 21 -24.1797 2.00000 22 -24.0785 2.00000 23 -23.3112 2.00000 24 -23.2835 2.00000 25 -23.2028 2.00000 26 -23.1999 2.00000 27 -22.3237 2.00000 28 -22.3126 2.00000 29 -22.0264 2.00000 30 -22.0255 2.00000 31 -21.7214 2.00000 32 -21.6117 2.00000 33 -21.5342 2.00000 34 -21.5029 2.00000 35 -20.8974 2.00000 36 -20.7346 2.00000 37 -20.7115 2.00000 38 -20.6145 2.00000 39 -20.5221 2.00000 40 -20.4836 2.00000 41 -14.8624 2.00000 42 -14.5088 2.00000 43 -13.9512 2.00000 44 -13.8496 2.00000 45 -13.7801 2.00000 46 -13.7419 2.00000 47 -13.5087 2.00000 48 -13.2261 2.00000 49 -12.9474 2.00000 50 -12.8697 2.00000 51 -12.8350 2.00000 52 -12.8255 2.00000 53 -12.6356 2.00000 54 -12.6210 2.00000 55 -12.0131 2.00000 56 -11.8941 2.00000 57 -11.8319 2.00000 58 -11.6944 2.00000 59 -11.6608 2.00000 60 -11.2515 2.00000 61 -11.1933 2.00000 62 -11.1576 2.00000 63 -11.1562 2.00000 64 -10.9995 2.00000 65 -10.9138 2.00000 66 -10.9000 2.00000 67 -10.7666 2.00000 68 -10.6917 2.00000 69 -10.5577 2.00000 70 -10.5505 2.00000 71 -10.3972 2.00000 72 -10.3634 2.00000 73 -10.2970 2.00000 74 -10.2594 2.00000 75 -10.2221 2.00000 76 -10.0674 2.00000 77 -10.0092 2.00000 78 -9.8920 2.00000 79 -9.8237 2.00000 80 -9.8189 2.00000 81 -9.7863 2.00000 82 -9.6907 2.00000 83 -9.5511 2.00000 84 -9.4268 2.00000 85 -9.1135 2.00000 86 -8.9855 2.00000 87 -8.8504 2.00000 88 -8.6564 2.00000 89 -8.5750 2.00000 90 -8.5377 2.00000 91 -8.4872 2.00000 92 -8.4616 2.00000 93 -8.4083 2.00000 94 -8.3704 2.00000 95 -8.3278 2.00000 96 -8.2535 2.00000 97 -8.2468 2.00000 98 -8.1403 2.00000 99 -8.0226 2.00000 100 -8.0178 2.00000 101 -8.0148 2.00000 102 -7.9502 2.00000 103 -7.9401 2.00000 104 -7.8907 2.00000 105 -7.8733 2.00000 106 -7.8672 2.00000 107 -7.7859 2.00000 108 -7.7819 2.00000 109 -7.7256 2.00000 110 -7.6903 2.00000 111 -7.6015 2.00000 112 -7.5799 2.00000 113 -7.5402 2.00000 114 -7.4990 2.00000 115 -7.4183 2.00000 116 -7.2462 2.00000 117 -7.1382 2.00000 118 -6.9908 2.00000 119 -6.9811 2.00000 120 -6.8119 2.00000 121 -6.7727 2.00000 122 -6.7604 2.00000 123 -6.7443 2.00000 124 -6.6786 2.00000 125 -6.4898 2.00000 126 -6.4329 2.00000 127 -6.3020 2.00000 128 -6.2995 2.00000 129 -6.2634 2.00000 130 -6.2414 2.00000 131 -6.0836 2.00000 132 -6.0283 2.00000 133 -5.5023 2.00000 134 -5.4401 2.00000 135 -5.3436 2.00000 136 -5.2645 2.00000 137 -5.2457 2.00000 138 -5.1629 2.00000 139 -5.0568 2.00000 140 -4.8440 2.00000 141 -4.7606 2.00000 142 -4.6906 2.00000 143 -4.5644 2.00000 144 -4.5608 2.00000 145 -4.4195 2.00000 146 -4.4135 2.00000 147 -4.2406 2.00000 148 -4.2296 2.00000 149 -4.2020 2.00000 150 -4.1556 2.00000 151 -4.0723 2.00000 152 -4.0675 2.00000 153 -3.7765 2.00000 154 -3.6936 2.00000 155 -2.7587 2.00000 156 -2.7258 2.00000 157 -2.6482 2.00000 158 -2.5432 2.00000 159 -2.4096 2.00000 160 -2.3902 2.00000 161 -1.3044 0.00000 162 0.0622 0.00000 163 0.2191 0.00000 164 0.6221 0.00000 165 1.2106 0.00000 166 1.4383 0.00000 167 1.8987 0.00000 168 1.9336 0.00000 169 2.0024 0.00000 170 2.1027 0.00000 171 2.1585 0.00000 172 2.3410 0.00000 173 2.4880 0.00000 174 2.5349 0.00000 175 2.6475 0.00000 176 2.7813 0.00000 177 2.8848 0.00000 178 2.8979 0.00000 179 2.9901 0.00000 180 3.1028 0.00000 181 3.1319 0.00000 182 3.2313 0.00000 183 3.3009 0.00000 184 3.3612 0.00000 185 3.4114 0.00000 186 3.5680 0.00000 187 3.6377 0.00000 188 3.7773 0.00000 189 3.8544 0.00000 190 3.9047 0.00000 191 3.9258 0.00000 192 4.0556 0.00000 193 4.1112 0.00000 194 4.1381 0.00000 195 4.2142 0.00000 196 4.2930 0.00000 197 4.2965 0.00000 198 4.4774 0.00000 199 4.4819 0.00000 200 4.6183 0.00000 201 4.8789 0.00000 202 4.9434 0.00000 203 5.0920 0.00000 204 5.1255 0.00000 205 5.1574 0.00000 206 5.1632 0.00000 207 5.2535 0.00000 208 5.3138 0.00000 209 5.3661 0.00000 210 5.3993 0.00000 211 5.4159 0.00000 212 5.4854 0.00000 213 5.5003 0.00000 214 5.5296 0.00000 215 5.6303 0.00000 216 5.6590 0.00000 217 5.6825 0.00000 218 5.7709 0.00000 219 5.7713 0.00000 220 5.8091 0.00000 221 5.8128 0.00000 222 5.9087 0.00000 223 6.0327 0.00000 224 6.0646 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5647 2.00000 2 -28.5554 2.00000 3 -26.1416 2.00000 4 -26.1297 2.00000 5 -25.7144 2.00000 6 -25.6739 2.00000 7 -25.5291 2.00000 8 -25.4917 2.00000 9 -25.4310 2.00000 10 -25.3162 2.00000 11 -25.1198 2.00000 12 -25.1013 2.00000 13 -24.9672 2.00000 14 -24.9547 2.00000 15 -24.7060 2.00000 16 -24.6991 2.00000 17 -24.5039 2.00000 18 -24.4850 2.00000 19 -24.2559 2.00000 20 -24.2282 2.00000 21 -24.1571 2.00000 22 -24.0831 2.00000 23 -23.3047 2.00000 24 -23.2907 2.00000 25 -23.2028 2.00000 26 -23.2013 2.00000 27 -22.3178 2.00000 28 -22.3124 2.00000 29 -22.0511 2.00000 30 -22.0487 2.00000 31 -21.6863 2.00000 32 -21.5975 2.00000 33 -21.5536 2.00000 34 -21.4964 2.00000 35 -20.8417 2.00000 36 -20.7600 2.00000 37 -20.6954 2.00000 38 -20.6457 2.00000 39 -20.5170 2.00000 40 -20.4994 2.00000 41 -14.8322 2.00000 42 -14.6697 2.00000 43 -13.9441 2.00000 44 -13.8834 2.00000 45 -13.7852 2.00000 46 -13.7620 2.00000 47 -13.3794 2.00000 48 -13.2755 2.00000 49 -13.1131 2.00000 50 -13.1044 2.00000 51 -12.8237 2.00000 52 -12.8061 2.00000 53 -12.5730 2.00000 54 -12.5142 2.00000 55 -11.9582 2.00000 56 -11.9516 2.00000 57 -11.6347 2.00000 58 -11.5614 2.00000 59 -11.5542 2.00000 60 -11.3099 2.00000 61 -11.1840 2.00000 62 -11.1566 2.00000 63 -11.1229 2.00000 64 -11.0487 2.00000 65 -10.8997 2.00000 66 -10.8930 2.00000 67 -10.7997 2.00000 68 -10.6883 2.00000 69 -10.5152 2.00000 70 -10.5112 2.00000 71 -10.3191 2.00000 72 -10.2899 2.00000 73 -10.2472 2.00000 74 -10.2166 2.00000 75 -10.1769 2.00000 76 -10.1217 2.00000 77 -10.0755 2.00000 78 -9.9916 2.00000 79 -9.8513 2.00000 80 -9.7769 2.00000 81 -9.7679 2.00000 82 -9.6607 2.00000 83 -9.5103 2.00000 84 -9.4691 2.00000 85 -9.1222 2.00000 86 -9.0455 2.00000 87 -8.8142 2.00000 88 -8.6954 2.00000 89 -8.6182 2.00000 90 -8.5561 2.00000 91 -8.4665 2.00000 92 -8.3887 2.00000 93 -8.3717 2.00000 94 -8.3438 2.00000 95 -8.2782 2.00000 96 -8.2426 2.00000 97 -8.1788 2.00000 98 -8.1376 2.00000 99 -8.1224 2.00000 100 -8.0680 2.00000 101 -8.0509 2.00000 102 -8.0089 2.00000 103 -7.9980 2.00000 104 -7.9782 2.00000 105 -7.8955 2.00000 106 -7.8152 2.00000 107 -7.8003 2.00000 108 -7.7285 2.00000 109 -7.6936 2.00000 110 -7.6608 2.00000 111 -7.6120 2.00000 112 -7.5988 2.00000 113 -7.5479 2.00000 114 -7.5337 2.00000 115 -7.4712 2.00000 116 -7.4465 2.00000 117 -7.0599 2.00000 118 -7.0339 2.00000 119 -6.8843 2.00000 120 -6.8182 2.00000 121 -6.7744 2.00000 122 -6.7536 2.00000 123 -6.6716 2.00000 124 -6.6347 2.00000 125 -6.4893 2.00000 126 -6.4409 2.00000 127 -6.3653 2.00000 128 -6.3434 2.00000 129 -6.2652 2.00000 130 -6.2410 2.00000 131 -6.1438 2.00000 132 -6.1207 2.00000 133 -5.5187 2.00000 134 -5.4778 2.00000 135 -5.3307 2.00000 136 -5.2626 2.00000 137 -5.1936 2.00000 138 -5.1528 2.00000 139 -4.9908 2.00000 140 -4.8904 2.00000 141 -4.7512 2.00000 142 -4.7291 2.00000 143 -4.5858 2.00000 144 -4.5800 2.00000 145 -4.4528 2.00000 146 -4.4478 2.00000 147 -4.2694 2.00000 148 -4.2529 2.00000 149 -4.1733 2.00000 150 -4.1080 2.00000 151 -4.0671 2.00000 152 -4.0473 2.00000 153 -3.7492 2.00000 154 -3.7049 2.00000 155 -2.7470 2.00000 156 -2.7321 2.00000 157 -2.6203 2.00000 158 -2.5670 2.00000 159 -2.4101 2.00000 160 -2.3987 2.00000 161 -0.9088 0.00000 162 -0.0874 0.00000 163 0.5579 0.00000 164 0.6789 0.00000 165 0.9707 0.00000 166 1.4302 0.00000 167 1.6471 0.00000 168 1.7408 0.00000 169 1.9129 0.00000 170 2.1673 0.00000 171 2.2421 0.00000 172 2.4088 0.00000 173 2.5408 0.00000 174 2.5870 0.00000 175 2.6186 0.00000 176 2.7053 0.00000 177 2.8636 0.00000 178 2.9716 0.00000 179 3.0724 0.00000 180 3.1286 0.00000 181 3.1483 0.00000 182 3.2026 0.00000 183 3.3646 0.00000 184 3.3946 0.00000 185 3.4381 0.00000 186 3.5720 0.00000 187 3.5896 0.00000 188 3.6167 0.00000 189 3.7490 0.00000 190 3.8804 0.00000 191 4.0852 0.00000 192 4.1333 0.00000 193 4.2201 0.00000 194 4.3106 0.00000 195 4.3243 0.00000 196 4.4564 0.00000 197 4.4565 0.00000 198 4.5116 0.00000 199 4.5910 0.00000 200 4.6682 0.00000 201 4.6999 0.00000 202 4.8499 0.00000 203 4.9048 0.00000 204 4.9948 0.00000 205 5.0053 0.00000 206 5.1740 0.00000 207 5.1920 0.00000 208 5.2451 0.00000 209 5.2699 0.00000 210 5.3212 0.00000 211 5.3364 0.00000 212 5.3979 0.00000 213 5.5170 0.00000 214 5.5984 0.00000 215 5.6583 0.00000 216 5.6712 0.00000 217 5.7547 0.00000 218 5.7958 0.00000 219 5.8136 0.00000 220 5.8650 0.00000 221 5.9200 0.00000 222 5.9250 0.00000 223 5.9891 0.00000 224 6.0475 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5621 2.00000 2 -28.5621 2.00000 3 -26.1363 2.00000 4 -26.1363 2.00000 5 -25.6859 2.00000 6 -25.6859 2.00000 7 -25.5699 2.00000 8 -25.5699 2.00000 9 -25.2741 2.00000 10 -25.2741 2.00000 11 -25.1426 2.00000 12 -25.1426 2.00000 13 -24.9617 2.00000 14 -24.9617 2.00000 15 -24.6709 2.00000 16 -24.6709 2.00000 17 -24.4101 2.00000 18 -24.4101 2.00000 19 -24.3763 2.00000 20 -24.3763 2.00000 21 -24.1250 2.00000 22 -24.1250 2.00000 23 -23.2975 2.00000 24 -23.2975 2.00000 25 -23.2018 2.00000 26 -23.2018 2.00000 27 -22.3178 2.00000 28 -22.3178 2.00000 29 -22.0261 2.00000 30 -22.0261 2.00000 31 -21.6390 2.00000 32 -21.6390 2.00000 33 -21.5584 2.00000 34 -21.5584 2.00000 35 -20.8061 2.00000 36 -20.8061 2.00000 37 -20.6579 2.00000 38 -20.6579 2.00000 39 -20.5055 2.00000 40 -20.5055 2.00000 41 -14.7297 2.00000 42 -14.7297 2.00000 43 -13.8508 2.00000 44 -13.8508 2.00000 45 -13.6489 2.00000 46 -13.6489 2.00000 47 -13.4986 2.00000 48 -13.4986 2.00000 49 -12.9176 2.00000 50 -12.9176 2.00000 51 -12.8054 2.00000 52 -12.8054 2.00000 53 -12.6791 2.00000 54 -12.6791 2.00000 55 -11.9055 2.00000 56 -11.9055 2.00000 57 -11.7320 2.00000 58 -11.7320 2.00000 59 -11.4982 2.00000 60 -11.4982 2.00000 61 -11.1736 2.00000 62 -11.1736 2.00000 63 -11.0878 2.00000 64 -11.0878 2.00000 65 -10.8761 2.00000 66 -10.8761 2.00000 67 -10.8013 2.00000 68 -10.8013 2.00000 69 -10.5290 2.00000 70 -10.5290 2.00000 71 -10.3674 2.00000 72 -10.3674 2.00000 73 -10.2617 2.00000 74 -10.2617 2.00000 75 -10.1583 2.00000 76 -10.1583 2.00000 77 -9.8672 2.00000 78 -9.8672 2.00000 79 -9.8471 2.00000 80 -9.8471 2.00000 81 -9.8081 2.00000 82 -9.8081 2.00000 83 -9.4231 2.00000 84 -9.4231 2.00000 85 -9.1467 2.00000 86 -9.1467 2.00000 87 -8.7012 2.00000 88 -8.7012 2.00000 89 -8.5542 2.00000 90 -8.5542 2.00000 91 -8.4405 2.00000 92 -8.4405 2.00000 93 -8.3633 2.00000 94 -8.3633 2.00000 95 -8.2841 2.00000 96 -8.2841 2.00000 97 -8.1517 2.00000 98 -8.1517 2.00000 99 -8.0259 2.00000 100 -8.0259 2.00000 101 -8.0134 2.00000 102 -8.0134 2.00000 103 -7.9197 2.00000 104 -7.9197 2.00000 105 -7.8621 2.00000 106 -7.8621 2.00000 107 -7.7937 2.00000 108 -7.7937 2.00000 109 -7.7314 2.00000 110 -7.7314 2.00000 111 -7.5775 2.00000 112 -7.5775 2.00000 113 -7.5387 2.00000 114 -7.5387 2.00000 115 -7.4200 2.00000 116 -7.4200 2.00000 117 -7.1006 2.00000 118 -7.1006 2.00000 119 -6.9037 2.00000 120 -6.9037 2.00000 121 -6.7496 2.00000 122 -6.7496 2.00000 123 -6.6401 2.00000 124 -6.6401 2.00000 125 -6.4101 2.00000 126 -6.4101 2.00000 127 -6.3300 2.00000 128 -6.3300 2.00000 129 -6.2655 2.00000 130 -6.2655 2.00000 131 -6.0626 2.00000 132 -6.0626 2.00000 133 -5.4569 2.00000 134 -5.4569 2.00000 135 -5.3053 2.00000 136 -5.3053 2.00000 137 -5.2078 2.00000 138 -5.2078 2.00000 139 -4.9539 2.00000 140 -4.9539 2.00000 141 -4.6901 2.00000 142 -4.6901 2.00000 143 -4.5908 2.00000 144 -4.5908 2.00000 145 -4.4087 2.00000 146 -4.4087 2.00000 147 -4.2646 2.00000 148 -4.2646 2.00000 149 -4.1449 2.00000 150 -4.1449 2.00000 151 -4.0908 2.00000 152 -4.0908 2.00000 153 -3.7366 2.00000 154 -3.7366 2.00000 155 -2.7384 2.00000 156 -2.7384 2.00000 157 -2.5954 2.00000 158 -2.5954 2.00000 159 -2.4060 2.00000 160 -2.4060 2.00000 161 -0.8311 0.00000 162 -0.8311 0.00000 163 0.6230 0.00000 164 0.6230 0.00000 165 1.5063 0.00000 166 1.5063 0.00000 167 1.6866 0.00000 168 1.6866 0.00000 169 2.0369 0.00000 170 2.0369 0.00000 171 2.3330 0.00000 172 2.3330 0.00000 173 2.6446 0.00000 174 2.6446 0.00000 175 2.6628 0.00000 176 2.6628 0.00000 177 2.8790 0.00000 178 2.8790 0.00000 179 3.0323 0.00000 180 3.0323 0.00000 181 3.1280 0.00000 182 3.1280 0.00000 183 3.3341 0.00000 184 3.3341 0.00000 185 3.4784 0.00000 186 3.4784 0.00000 187 3.6154 0.00000 188 3.6154 0.00000 189 3.8362 0.00000 190 3.8362 0.00000 191 3.9952 0.00000 192 3.9952 0.00000 193 4.3349 0.00000 194 4.3349 0.00000 195 4.3940 0.00000 196 4.3940 0.00000 197 4.4815 0.00000 198 4.4815 0.00000 199 4.6101 0.00000 200 4.6101 0.00000 201 4.8072 0.00000 202 4.8072 0.00000 203 4.9247 0.00000 204 4.9247 0.00000 205 4.9993 0.00000 206 4.9993 0.00000 207 5.1900 0.00000 208 5.1900 0.00000 209 5.3404 0.00000 210 5.3404 0.00000 211 5.4560 0.00000 212 5.4560 0.00000 213 5.4951 0.00000 214 5.4951 0.00000 215 5.6270 0.00000 216 5.6270 0.00000 217 5.7633 0.00000 218 5.7633 0.00000 219 5.9146 0.00000 220 5.9146 0.00000 221 5.9804 0.00000 222 5.9804 0.00000 223 6.0557 0.00000 224 6.0557 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5607 2.00000 2 -28.5594 2.00000 3 -26.1357 2.00000 4 -26.1335 2.00000 5 -25.6857 2.00000 6 -25.6674 2.00000 7 -25.6006 2.00000 8 -25.5756 2.00000 9 -25.2675 2.00000 10 -25.2528 2.00000 11 -25.1838 2.00000 12 -25.1391 2.00000 13 -24.9644 2.00000 14 -24.9574 2.00000 15 -24.7240 2.00000 16 -24.7007 2.00000 17 -24.5031 2.00000 18 -24.4811 2.00000 19 -24.2508 2.00000 20 -24.2344 2.00000 21 -24.1217 2.00000 22 -24.1095 2.00000 23 -23.3025 2.00000 24 -23.2917 2.00000 25 -23.2041 2.00000 26 -23.2016 2.00000 27 -22.3194 2.00000 28 -22.3113 2.00000 29 -22.0607 2.00000 30 -22.0417 2.00000 31 -21.6993 2.00000 32 -21.5879 2.00000 33 -21.5226 2.00000 34 -21.5079 2.00000 35 -20.8793 2.00000 36 -20.7687 2.00000 37 -20.6730 2.00000 38 -20.6320 2.00000 39 -20.5272 2.00000 40 -20.4915 2.00000 41 -14.7785 2.00000 42 -14.7573 2.00000 43 -13.8690 2.00000 44 -13.8628 2.00000 45 -13.7492 2.00000 46 -13.7144 2.00000 47 -13.4321 2.00000 48 -13.4156 2.00000 49 -13.1210 2.00000 50 -13.0821 2.00000 51 -12.8377 2.00000 52 -12.8187 2.00000 53 -12.5684 2.00000 54 -12.5253 2.00000 55 -11.8919 2.00000 56 -11.7897 2.00000 57 -11.7216 2.00000 58 -11.6891 2.00000 59 -11.4844 2.00000 60 -11.3286 2.00000 61 -11.2114 2.00000 62 -11.1315 2.00000 63 -11.1045 2.00000 64 -11.0794 2.00000 65 -10.8862 2.00000 66 -10.8685 2.00000 67 -10.8284 2.00000 68 -10.7197 2.00000 69 -10.5725 2.00000 70 -10.3967 2.00000 71 -10.3546 2.00000 72 -10.2474 2.00000 73 -10.2211 2.00000 74 -10.1985 2.00000 75 -10.1754 2.00000 76 -10.1664 2.00000 77 -10.0208 2.00000 78 -9.9995 2.00000 79 -9.8506 2.00000 80 -9.7915 2.00000 81 -9.7545 2.00000 82 -9.7496 2.00000 83 -9.4922 2.00000 84 -9.3995 2.00000 85 -9.2251 2.00000 86 -9.0632 2.00000 87 -8.7420 2.00000 88 -8.7361 2.00000 89 -8.6434 2.00000 90 -8.5945 2.00000 91 -8.4422 2.00000 92 -8.4168 2.00000 93 -8.3508 2.00000 94 -8.3474 2.00000 95 -8.2620 2.00000 96 -8.2528 2.00000 97 -8.1709 2.00000 98 -8.1560 2.00000 99 -8.1145 2.00000 100 -8.1098 2.00000 101 -8.0894 2.00000 102 -7.9919 2.00000 103 -7.9917 2.00000 104 -7.8752 2.00000 105 -7.8590 2.00000 106 -7.8111 2.00000 107 -7.7981 2.00000 108 -7.7135 2.00000 109 -7.7043 2.00000 110 -7.6595 2.00000 111 -7.6247 2.00000 112 -7.6139 2.00000 113 -7.5605 2.00000 114 -7.5225 2.00000 115 -7.4422 2.00000 116 -7.3233 2.00000 117 -7.1240 2.00000 118 -7.0296 2.00000 119 -6.9964 2.00000 120 -6.8340 2.00000 121 -6.7771 2.00000 122 -6.7657 2.00000 123 -6.6782 2.00000 124 -6.5461 2.00000 125 -6.4813 2.00000 126 -6.4251 2.00000 127 -6.3949 2.00000 128 -6.3927 2.00000 129 -6.2578 2.00000 130 -6.2406 2.00000 131 -6.1312 2.00000 132 -6.1236 2.00000 133 -5.5491 2.00000 134 -5.4556 2.00000 135 -5.3352 2.00000 136 -5.2428 2.00000 137 -5.1794 2.00000 138 -5.1714 2.00000 139 -5.0020 2.00000 140 -4.9008 2.00000 141 -4.7221 2.00000 142 -4.7126 2.00000 143 -4.6111 2.00000 144 -4.5980 2.00000 145 -4.5313 2.00000 146 -4.3814 2.00000 147 -4.2354 2.00000 148 -4.2184 2.00000 149 -4.1590 2.00000 150 -4.1561 2.00000 151 -4.1207 2.00000 152 -4.0123 2.00000 153 -3.7443 2.00000 154 -3.7059 2.00000 155 -2.7410 2.00000 156 -2.7381 2.00000 157 -2.6377 2.00000 158 -2.5459 2.00000 159 -2.4201 2.00000 160 -2.3848 2.00000 161 -0.5405 0.00000 162 -0.4997 0.00000 163 0.4387 0.00000 164 0.5783 0.00000 165 1.1272 0.00000 166 1.1794 0.00000 167 1.7800 0.00000 168 1.9371 0.00000 169 2.0721 0.00000 170 2.1326 0.00000 171 2.2503 0.00000 172 2.4119 0.00000 173 2.5383 0.00000 174 2.5661 0.00000 175 2.7683 0.00000 176 2.7879 0.00000 177 2.8898 0.00000 178 2.9554 0.00000 179 3.0935 0.00000 180 3.1309 0.00000 181 3.1817 0.00000 182 3.2213 0.00000 183 3.3782 0.00000 184 3.3936 0.00000 185 3.4577 0.00000 186 3.5747 0.00000 187 3.5950 0.00000 188 3.6739 0.00000 189 3.7265 0.00000 190 3.7642 0.00000 191 3.9523 0.00000 192 4.0127 0.00000 193 4.1669 0.00000 194 4.2124 0.00000 195 4.3088 0.00000 196 4.4027 0.00000 197 4.5501 0.00000 198 4.5538 0.00000 199 4.6907 0.00000 200 4.7125 0.00000 201 4.8259 0.00000 202 4.8366 0.00000 203 4.8646 0.00000 204 4.9002 0.00000 205 4.9774 0.00000 206 5.0784 0.00000 207 5.0987 0.00000 208 5.1685 0.00000 209 5.2515 0.00000 210 5.3692 0.00000 211 5.4075 0.00000 212 5.4502 0.00000 213 5.5409 0.00000 214 5.5485 0.00000 215 5.5876 0.00000 216 5.5928 0.00000 217 5.6738 0.00000 218 5.7276 0.00000 219 5.7646 0.00000 220 5.8116 0.00000 221 5.8124 0.00000 222 5.9071 0.00000 223 5.9253 0.00000 224 5.9912 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.000 0.002 -0.002 0.000 0.005 -0.005 9.687 30.978 0.000 0.008 -0.008 0.000 0.018 -0.017 -0.000 0.000 6.910 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.008 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.910 -0.001 0.002 10.346 0.000 0.000 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.005 0.018 -0.001 10.347 0.002 -0.002 14.570 0.003 -0.005 -0.017 -0.001 0.002 10.346 -0.002 0.003 14.569 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.001 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 -0.001 -0.035 0.027 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.005 -0.012 -0.035 0.001 0.007 0.099 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.014 -0.006 0.027 -0.002 0.002 -0.013 0.114 -0.000 0.002 -0.013 -0.009 -0.005 0.005 -0.015 0.006 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.005 0.014 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.006 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288156 Edisp (eV): -5.45120 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81873.13369 82369.15347-88964.29999 -378.87394 222.88916 514.79760 Hartree 86610.90015 86986.99454-81100.15151 -244.27250 86.20875 309.30497 E(xc) -1471.58182 -1470.94618 -1474.12378 -0.63112 0.64079 1.52082 Local ************************165701.41747 609.65832 -265.48546 -789.27145 n-local -842.31579 -835.30025 -859.74086 -1.79434 -3.01570 1.50097 augment 207.60128 208.30508 219.93742 0.77340 -2.95708 -2.03404 Kinetic 6079.48026 6077.97306 6269.90048 13.50417 -38.39252 -35.08814 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81753 -6.84381 -5.90286 0.13553 -0.13629 0.05742 ------------------------------------------------------------------------------------- Total 5.52568 4.23369 -0.22499 -1.50048 -0.24836 0.78815 in kB 4.76978 3.65453 -0.19421 -1.29522 -0.21438 0.68033 external pressure = 2.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.492E+01 -.186E+01 0.152E+03 -.397E+01 0.184E+01 -.153E+03 -.988E+00 -.484E-02 0.120E+01 0.257E-03 0.196E-03 -.911E-03 0.492E+01 -.186E+01 0.152E+03 -.397E+01 0.184E+01 -.153E+03 -.988E+00 -.484E-02 0.120E+01 0.257E-03 0.196E-03 -.911E-03 -.575E+01 0.200E+01 -.290E+03 0.557E+01 -.247E+01 0.288E+03 0.217E+00 0.434E+00 0.108E+01 0.720E-04 0.680E-04 0.106E-02 -.575E+01 0.200E+01 -.290E+03 0.557E+01 -.247E+01 0.288E+03 0.217E+00 0.434E+00 0.108E+01 0.720E-04 0.680E-04 0.106E-02 -.215E+01 -.629E-01 -.298E+03 0.182E+01 0.184E+01 0.292E+03 0.381E+00 -.208E+01 0.598E+01 -.567E-03 0.108E-02 -.575E-02 -.381E+01 0.310E+01 0.994E+03 0.203E+01 -.392E+01 -.998E+03 0.165E+01 0.960E+00 0.425E+01 0.892E-03 -.996E-03 0.269E-02 -.215E+01 -.629E-01 -.298E+03 0.182E+01 0.184E+01 0.292E+03 0.381E+00 -.208E+01 0.598E+01 -.567E-03 0.108E-02 -.575E-02 -.381E+01 0.310E+01 0.994E+03 0.203E+01 -.392E+01 -.998E+03 0.165E+01 0.960E+00 0.425E+01 0.892E-03 -.996E-03 0.269E-02 -.189E+03 0.122E+03 -.227E+03 0.225E+03 -.145E+03 0.219E+03 -.360E+02 0.227E+02 0.718E+01 -.172E-03 0.897E-03 -.476E-02 0.209E+03 -.114E+03 0.123E+04 -.245E+03 0.136E+03 -.126E+04 0.355E+02 -.222E+02 0.272E+02 -.340E-03 -.405E-02 0.322E-02 -.189E+03 0.122E+03 -.227E+03 0.225E+03 -.145E+03 0.219E+03 -.360E+02 0.227E+02 0.718E+01 -.172E-03 0.897E-03 -.476E-02 0.209E+03 -.114E+03 0.123E+04 -.245E+03 0.136E+03 -.126E+04 0.355E+02 -.222E+02 0.272E+02 -.340E-03 -.405E-02 0.322E-02 0.101E+02 -.821E+02 -.882E+03 -.109E+02 0.920E+02 0.913E+03 0.755E+00 -.990E+01 -.304E+02 -.465E-03 0.239E-03 -.971E-04 -.276E+02 0.236E+03 0.122E+04 0.330E+02 -.278E+03 -.125E+04 -.542E+01 0.417E+02 0.267E+02 0.254E-02 -.399E-02 0.280E-02 0.101E+02 -.821E+02 -.882E+03 -.109E+02 0.920E+02 0.913E+03 0.755E+00 -.990E+01 -.304E+02 -.465E-03 0.239E-03 -.971E-04 -.276E+02 0.236E+03 0.122E+04 0.330E+02 -.278E+03 -.125E+04 -.542E+01 0.417E+02 0.267E+02 0.254E-02 -.399E-02 0.280E-02 -.207E+02 -.212E+03 0.737E+01 0.250E+02 0.255E+03 -.367E+02 -.432E+01 -.422E+02 0.292E+02 0.208E-03 0.814E-03 -.589E-02 0.830E+02 0.742E+02 0.444E+03 -.924E+02 -.846E+02 -.412E+03 0.946E+01 0.104E+02 -.320E+02 0.327E-03 -.419E-02 0.166E-02 -.207E+02 -.212E+03 0.737E+01 0.250E+02 0.255E+03 -.367E+02 -.432E+01 -.422E+02 0.292E+02 0.208E-03 0.814E-03 -.589E-02 0.830E+02 0.742E+02 0.444E+03 -.924E+02 -.846E+02 -.412E+03 0.946E+01 0.104E+02 -.320E+02 0.327E-03 -.419E-02 0.166E-02 0.171E+03 0.135E+03 -.186E+03 -.205E+03 -.160E+03 0.173E+03 0.345E+02 0.250E+02 0.130E+02 -.276E-03 0.124E-02 -.681E-02 -.226E+03 -.122E+03 0.104E+04 0.260E+03 0.145E+03 -.105E+04 -.334E+02 -.225E+02 0.776E+01 0.154E-02 -.545E-03 0.276E-02 0.171E+03 0.135E+03 -.186E+03 -.205E+03 -.160E+03 0.173E+03 0.345E+02 0.250E+02 0.130E+02 -.276E-03 0.124E-02 -.681E-02 -.226E+03 -.122E+03 0.104E+04 0.260E+03 0.145E+03 -.105E+04 -.334E+02 -.225E+02 0.776E+01 0.154E-02 -.545E-03 0.276E-02 -.357E+01 -.178E+02 0.182E+03 -.120E+02 0.697E+01 -.215E+03 0.156E+02 0.107E+02 0.330E+02 -.291E-02 -.120E-03 -.636E-02 0.191E+02 0.167E+02 0.648E+03 -.197E+02 -.159E+02 -.617E+03 0.486E+00 -.629E+00 -.313E+02 0.308E-02 0.233E-03 -.217E-02 -.357E+01 -.178E+02 0.182E+03 -.120E+02 0.697E+01 -.215E+03 0.156E+02 0.107E+02 0.330E+02 -.291E-02 -.120E-03 -.636E-02 0.191E+02 0.167E+02 0.648E+03 -.197E+02 -.159E+02 -.617E+03 0.486E+00 -.629E+00 -.313E+02 0.308E-02 0.233E-03 -.217E-02 -.271E+02 0.610E+02 0.121E+03 0.555E+02 -.858E+02 -.101E+03 -.284E+02 0.247E+02 -.192E+02 -.103E-02 0.122E-02 -.890E-02 0.530E+02 -.473E+02 0.788E+03 -.801E+02 0.577E+02 -.782E+03 0.270E+02 -.105E+02 -.593E+01 0.781E-03 0.912E-03 0.105E-02 -.271E+02 0.610E+02 0.121E+03 0.555E+02 -.858E+02 -.101E+03 -.284E+02 0.247E+02 -.192E+02 -.103E-02 0.122E-02 -.890E-02 0.530E+02 -.473E+02 0.788E+03 -.801E+02 0.577E+02 -.782E+03 0.270E+02 -.105E+02 -.593E+01 0.781E-03 0.912E-03 0.105E-02 0.535E+02 -.277E+02 0.178E+03 -.763E+02 0.401E+02 -.150E+03 0.227E+02 -.124E+02 -.281E+02 -.135E-02 0.130E-02 -.469E-02 -.488E+02 -.194E+02 0.492E+03 0.355E+02 0.733E+01 -.464E+03 0.134E+02 0.121E+02 -.287E+02 0.796E-03 0.134E-02 -.166E-04 0.535E+02 -.277E+02 0.178E+03 -.763E+02 0.401E+02 -.150E+03 0.227E+02 -.124E+02 -.281E+02 -.135E-02 0.130E-02 -.469E-02 -.488E+02 -.194E+02 0.492E+03 0.355E+02 0.733E+01 -.464E+03 0.134E+02 0.121E+02 -.287E+02 0.796E-03 0.134E-02 -.166E-04 -.619E+01 0.695E+00 -.815E+03 -.108E+02 0.232E+01 0.843E+03 0.170E+02 -.303E+01 -.284E+02 -.828E-03 -.154E-02 0.246E-02 0.493E+02 -.996E+01 -.110E+04 -.680E+02 0.252E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.180E-02 -.537E-03 0.640E-02 -.619E+01 0.695E+00 -.815E+03 -.108E+02 0.232E+01 0.843E+03 0.170E+02 -.303E+01 -.284E+02 -.828E-03 -.154E-02 0.246E-02 0.493E+02 -.996E+01 -.110E+04 -.680E+02 0.252E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.180E-02 -.537E-03 0.640E-02 -.166E+01 -.307E+01 -.738E+03 0.188E+02 0.663E+01 0.765E+03 -.173E+02 -.352E+01 -.271E+02 0.397E-03 0.110E-02 0.651E-03 -.366E+02 0.104E+02 -.110E+04 0.564E+02 0.103E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 -.609E-03 -.621E-03 0.295E-02 -.166E+01 -.307E+01 -.738E+03 0.188E+02 0.663E+01 0.765E+03 -.173E+02 -.352E+01 -.271E+02 0.397E-03 0.110E-02 0.651E-03 -.366E+02 0.104E+02 -.110E+04 0.564E+02 0.103E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 -.609E-03 -.621E-03 0.295E-02 -.578E+02 -.715E+00 -.114E+04 0.971E+02 -.120E+02 0.113E+04 -.392E+02 0.127E+02 0.109E+02 0.800E-03 0.514E-03 0.752E-02 0.679E+01 -.789E+01 -.413E+03 -.544E+01 0.205E+02 0.440E+03 -.131E+01 -.126E+02 -.269E+02 -.497E-03 0.551E-03 -.530E-02 -.578E+02 -.715E+00 -.114E+04 0.971E+02 -.120E+02 0.113E+04 -.392E+02 0.127E+02 0.109E+02 0.800E-03 0.514E-03 0.752E-02 0.679E+01 -.789E+01 -.413E+03 -.544E+01 0.205E+02 0.440E+03 -.131E+01 -.126E+02 -.269E+02 -.497E-03 0.551E-03 -.530E-02 0.729E+01 -.615E+02 -.188E+02 -.895E+01 0.686E+02 0.231E+02 0.169E+01 -.708E+01 -.430E+01 -.331E-04 -.265E-03 -.159E-02 -.584E+01 0.266E+02 0.175E+03 0.856E+01 -.315E+02 -.180E+03 -.257E+01 0.461E+01 0.452E+01 -.138E-03 0.301E-03 0.456E-03 0.729E+01 -.615E+02 -.188E+02 -.895E+01 0.686E+02 0.231E+02 0.169E+01 -.708E+01 -.430E+01 -.331E-04 -.265E-03 -.159E-02 -.584E+01 0.266E+02 0.175E+03 0.856E+01 -.315E+02 -.180E+03 -.257E+01 0.461E+01 0.452E+01 -.138E-03 0.301E-03 0.456E-03 -.475E+02 0.244E+02 -.965E+01 0.534E+02 -.284E+02 0.132E+02 -.603E+01 0.411E+01 -.357E+01 -.101E-03 -.812E-04 -.136E-02 0.213E+02 -.104E+02 0.173E+03 -.248E+02 0.137E+02 -.177E+03 0.350E+01 -.334E+01 0.415E+01 -.609E-06 0.124E-04 0.124E-03 -.475E+02 0.244E+02 -.965E+01 0.534E+02 -.284E+02 0.132E+02 -.603E+01 0.411E+01 -.357E+01 -.101E-03 -.812E-04 -.136E-02 0.213E+02 -.104E+02 0.173E+03 -.248E+02 0.137E+02 -.177E+03 0.350E+01 -.334E+01 0.415E+01 -.609E-06 0.124E-04 0.124E-03 0.558E+02 0.305E+02 0.879E+02 -.615E+02 -.328E+02 -.933E+02 0.571E+01 0.234E+01 0.537E+01 -.330E-04 0.673E-04 -.723E-03 -.356E+02 -.228E+02 0.109E+03 0.420E+02 0.267E+02 -.107E+03 -.632E+01 -.388E+01 -.117E+01 -.146E-03 -.183E-03 0.242E-03 0.558E+02 0.305E+02 0.879E+02 -.615E+02 -.328E+02 -.933E+02 0.571E+01 0.234E+01 0.537E+01 -.330E-04 0.673E-04 -.723E-03 -.356E+02 -.228E+02 0.109E+03 0.420E+02 0.267E+02 -.107E+03 -.632E+01 -.388E+01 -.117E+01 -.146E-03 -.183E-03 0.242E-03 0.166E+02 -.625E+02 0.135E+01 -.185E+02 0.704E+02 0.393E+00 0.186E+01 -.787E+01 -.169E+01 -.337E-04 0.571E-04 -.130E-02 -.139E+02 0.310E+02 0.193E+03 0.151E+02 -.371E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 0.166E-03 0.112E-03 0.367E-03 0.166E+02 -.625E+02 0.135E+01 -.185E+02 0.704E+02 0.393E+00 0.186E+01 -.787E+01 -.169E+01 -.337E-04 0.571E-04 -.130E-02 -.139E+02 0.310E+02 0.193E+03 0.151E+02 -.371E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 0.166E-03 0.112E-03 0.367E-03 -.727E+02 -.108E+02 0.643E+02 0.804E+02 0.113E+02 -.664E+02 -.774E+01 -.462E+00 0.212E+01 0.302E-03 0.135E-03 -.780E-03 0.237E+01 -.614E+01 0.157E+03 -.586E+01 0.672E+01 -.162E+03 0.342E+01 -.556E+00 0.474E+01 0.161E-03 0.950E-04 0.146E-03 -.727E+02 -.108E+02 0.643E+02 0.804E+02 0.113E+02 -.664E+02 -.774E+01 -.462E+00 0.212E+01 0.302E-03 0.135E-03 -.780E-03 0.237E+01 -.614E+01 0.157E+03 -.586E+01 0.672E+01 -.162E+03 0.342E+01 -.556E+00 0.474E+01 0.161E-03 0.950E-04 0.146E-03 0.268E+02 0.256E+02 0.785E+02 -.289E+02 -.297E+02 -.822E+02 0.207E+01 0.399E+01 0.365E+01 -.777E-04 -.104E-03 -.447E-03 -.600E+02 -.326E+02 0.115E+03 0.669E+02 0.363E+02 -.117E+03 -.686E+01 -.364E+01 0.197E+01 -.156E-03 -.108E-03 -.598E-04 0.268E+02 0.256E+02 0.785E+02 -.289E+02 -.297E+02 -.822E+02 0.207E+01 0.399E+01 0.365E+01 -.777E-04 -.104E-03 -.447E-03 -.600E+02 -.326E+02 0.115E+03 0.669E+02 0.363E+02 -.117E+03 -.686E+01 -.364E+01 0.197E+01 -.156E-03 -.108E-03 -.598E-04 0.656E+00 -.184E+02 -.520E+02 -.164E+01 0.226E+02 0.466E+02 0.101E+01 -.413E+01 0.539E+01 -.340E-04 0.750E-04 -.518E-03 0.231E+02 0.589E+02 -.136E+03 -.238E+02 -.658E+02 0.133E+03 0.765E+00 0.688E+01 0.329E+01 0.123E-04 0.161E-04 0.724E-03 0.656E+00 -.184E+02 -.520E+02 -.164E+01 0.226E+02 0.466E+02 0.101E+01 -.413E+01 0.539E+01 -.340E-04 0.750E-04 -.518E-03 0.231E+02 0.589E+02 -.136E+03 -.238E+02 -.658E+02 0.133E+03 0.765E+00 0.688E+01 0.329E+01 0.123E-04 0.161E-04 0.724E-03 -.487E+02 0.169E+02 -.110E+03 0.547E+02 -.211E+02 0.108E+03 -.605E+01 0.420E+01 0.161E+01 0.153E-03 -.180E-03 -.535E-04 -.452E+02 -.204E+02 -.148E+03 0.513E+02 0.228E+02 0.144E+03 -.610E+01 -.239E+01 0.318E+01 0.493E-05 -.226E-04 0.598E-03 -.487E+02 0.169E+02 -.110E+03 0.547E+02 -.211E+02 0.108E+03 -.605E+01 0.420E+01 0.161E+01 0.153E-03 -.180E-03 -.535E-04 -.452E+02 -.204E+02 -.148E+03 0.513E+02 0.228E+02 0.144E+03 -.610E+01 -.239E+01 0.318E+01 0.493E-05 -.226E-04 0.598E-03 0.481E+02 0.150E+02 -.102E+03 -.542E+02 -.191E+02 0.101E+03 0.615E+01 0.413E+01 0.134E+01 -.129E-03 -.873E-05 -.241E-03 0.490E+02 -.142E+02 -.147E+03 -.553E+02 0.161E+02 0.143E+03 0.629E+01 -.189E+01 0.351E+01 -.743E-04 -.225E-04 0.520E-03 0.481E+02 0.150E+02 -.102E+03 -.542E+02 -.191E+02 0.101E+03 0.615E+01 0.413E+01 0.134E+01 -.129E-03 -.873E-05 -.241E-03 0.490E+02 -.142E+02 -.147E+03 -.553E+02 0.161E+02 0.143E+03 0.629E+01 -.189E+01 0.351E+01 -.743E-04 -.225E-04 0.520E-03 -.357E+01 -.140E+02 -.363E+02 0.479E+01 0.178E+02 0.309E+02 -.123E+01 -.375E+01 0.553E+01 -.579E-04 0.886E-04 -.586E-03 -.156E+02 0.698E+02 -.166E+03 0.160E+02 -.776E+02 0.165E+03 -.407E+00 0.776E+01 0.143E+01 0.171E-04 -.368E-04 0.831E-03 -.357E+01 -.140E+02 -.363E+02 0.479E+01 0.178E+02 0.309E+02 -.123E+01 -.375E+01 0.553E+01 -.579E-04 0.886E-04 -.586E-03 -.156E+02 0.698E+02 -.166E+03 0.160E+02 -.776E+02 0.165E+03 -.407E+00 0.776E+01 0.143E+01 0.171E-04 -.368E-04 0.831E-03 0.249E+02 -.731E+02 -.186E+03 -.279E+02 0.808E+02 0.185E+03 0.295E+01 -.767E+01 0.968E+00 0.173E-04 -.271E-04 0.129E-02 0.403E+02 0.972E+01 -.829E+00 -.469E+02 -.112E+02 -.360E+01 0.666E+01 0.142E+01 0.439E+01 0.134E-04 0.243E-04 -.109E-02 0.249E+02 -.731E+02 -.186E+03 -.279E+02 0.808E+02 0.185E+03 0.295E+01 -.767E+01 0.968E+00 0.173E-04 -.271E-04 0.129E-02 0.403E+02 0.972E+01 -.829E+00 -.469E+02 -.112E+02 -.360E+01 0.666E+01 0.142E+01 0.439E+01 0.134E-04 0.243E-04 -.109E-02 0.545E+02 0.374E+02 -.239E+03 -.600E+02 -.417E+02 0.244E+03 0.549E+01 0.424E+01 -.486E+01 0.593E-04 0.120E-03 0.143E-02 -.327E+02 0.171E+02 -.844E+01 0.389E+02 -.195E+02 0.444E+01 -.629E+01 0.235E+01 0.397E+01 0.189E-03 -.299E-04 -.119E-02 0.545E+02 0.374E+02 -.239E+03 -.600E+02 -.417E+02 0.244E+03 0.549E+01 0.424E+01 -.486E+01 0.593E-04 0.120E-03 0.143E-02 -.327E+02 0.171E+02 -.844E+01 0.389E+02 -.195E+02 0.444E+01 -.629E+01 0.235E+01 0.397E+01 0.189E-03 -.299E-04 -.119E-02 ----------------------------------------------------------------------------------------------- -.162E+02 0.208E+02 0.194E+03 0.554E-12 -.426E-12 -.299E-11 0.162E+02 -.208E+02 -.194E+03 0.187E-02 -.969E-02 -.393E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02612 -0.18527 15.16365 -0.025098 -0.019441 0.059740 3.57911 4.76502 15.16365 -0.025098 -0.019441 0.059740 6.73698 9.19356 21.22912 0.010115 -0.038759 -0.041785 3.13174 4.24326 21.22912 0.010115 -0.038759 -0.041785 3.16227 8.16997 18.99913 0.058133 -0.310395 0.097553 4.13600 1.35876 12.86468 -0.116863 0.144468 -0.013662 6.76750 3.21967 18.99913 0.058133 -0.310395 0.097553 0.53076 6.30906 12.86468 -0.116863 0.144468 -0.013662 0.79499 2.39472 18.88677 -0.110482 0.083131 0.001760 6.65701 7.06327 12.23365 -0.016336 0.004391 -0.002856 4.40023 7.34502 18.88677 -0.110482 0.083131 0.001760 3.05177 2.11298 12.23365 -0.016336 0.004391 -0.002856 3.11374 8.66147 20.49482 -0.037703 0.005354 -0.013301 4.38897 0.05340 12.25508 0.045880 -0.156252 -0.114273 6.71898 3.71118 20.49482 -0.037703 0.005354 -0.013301 0.78373 5.00369 12.25508 0.045880 -0.156252 -0.114273 3.19583 9.35982 18.18476 -0.022736 0.137716 -0.089723 3.72932 1.07480 14.33801 0.025277 -0.028022 0.112389 6.80107 4.40952 18.18476 -0.022736 0.137716 -0.089723 0.12408 6.02509 14.33801 0.025277 -0.028022 0.112389 1.97868 7.30493 18.77592 0.081713 0.098767 0.003350 5.38648 2.19308 12.90778 0.036496 0.055875 0.007956 5.58392 2.35464 18.77592 0.081713 0.098767 0.003350 1.78124 7.14338 12.90778 0.036496 0.055875 0.007956 1.26541 0.61624 16.63904 0.039894 -0.137009 -0.016070 5.73840 8.68120 14.05529 -0.110458 0.201837 0.194706 4.87064 5.56653 16.63904 0.039894 -0.137009 -0.016070 2.13317 3.73091 14.05529 -0.110458 0.201837 0.194706 1.90562 4.94105 16.50131 -0.019250 -0.014922 -0.039927 5.06056 4.66244 13.86511 -0.019783 -0.045774 -0.031188 5.51085 -0.00924 16.50131 -0.019250 -0.014922 -0.039927 1.45533 9.61273 13.86511 -0.019783 -0.045774 -0.031188 0.71287 7.84122 16.00580 -0.001740 -0.005658 -0.001553 6.95630 1.89970 14.84735 0.067883 0.037849 0.016731 4.31811 2.89093 16.00580 -0.001740 -0.005658 -0.001553 3.35106 6.84999 14.84735 0.067883 0.037849 0.016731 1.11377 0.60414 20.77917 0.024212 -0.029984 -0.048336 1.02115 7.81697 21.91343 -0.018397 -0.003480 0.031192 4.71901 5.55444 20.77917 0.024212 -0.029984 -0.048336 4.62639 2.86667 21.91343 -0.018397 -0.003480 0.031192 1.54975 5.49196 20.55856 -0.072888 0.030589 -0.169576 1.62006 3.01281 22.01800 0.018159 0.029362 0.008691 5.15498 0.54167 20.55856 -0.072888 0.030589 -0.169576 5.22530 7.96310 22.01800 0.018159 0.029362 0.008691 2.85903 5.35800 23.04797 0.042869 0.077144 0.007921 3.22048 3.39859 19.39889 0.033959 0.037534 -0.003575 6.46427 0.40771 23.04797 0.042869 0.077144 0.007921 6.82572 8.34888 19.39889 0.033959 0.037534 -0.003575 1.08750 1.42246 17.14893 0.003783 0.052557 0.034702 6.11967 8.01553 13.40202 0.162153 -0.231357 -0.209866 4.69274 6.37276 17.14893 0.003783 0.052557 0.034702 2.51444 3.06523 13.40202 0.162153 -0.231357 -0.209866 1.99033 0.13575 17.09126 -0.100662 0.095088 -0.002994 5.18294 9.22705 13.38904 0.025503 -0.063327 0.026533 5.59557 5.08604 17.09126 -0.100662 0.095088 -0.002994 1.57771 4.27675 13.38904 0.025503 -0.063327 0.026533 1.20905 4.67582 15.85990 -0.007941 0.035634 -0.027673 5.90669 5.16227 14.01357 0.085373 0.046289 0.005045 4.81429 9.62612 15.85990 -0.007941 0.035634 -0.027673 2.30146 0.21198 14.01357 0.085373 0.046289 0.005045 1.67514 5.87294 16.68990 0.012076 0.054849 0.030510 5.23860 3.86386 13.30108 -0.030685 -0.019337 -0.015921 5.28037 0.92265 16.68990 0.012076 0.054849 0.030510 1.63336 8.81415 13.30108 -0.030685 -0.019337 -0.015921 1.65888 7.89341 15.74154 -0.025373 0.004085 -0.008964 6.35349 2.00312 14.01183 -0.084403 0.019211 -0.051381 5.26411 2.94311 15.74154 -0.025373 0.004085 -0.008964 2.74825 6.95342 14.01183 -0.084403 0.019211 -0.051381 0.37444 7.12353 15.33201 -0.014403 -0.031904 -0.028240 0.58749 2.34541 14.59533 0.000934 0.017299 0.018146 3.97968 2.17324 15.33201 -0.014403 -0.031904 -0.028240 4.19273 7.29571 14.59533 0.000934 0.017299 0.018146 0.97171 1.21232 19.97958 0.007565 0.007386 0.005553 0.92873 6.92912 21.47624 -0.018173 -0.016280 0.003392 4.57694 6.16262 19.97958 0.007565 0.007386 0.005553 4.53396 1.97883 21.47624 -0.018173 -0.016280 0.003392 1.91013 0.04967 20.55477 -0.010776 0.006903 0.021988 1.85701 8.13599 21.46146 0.019118 0.022271 0.016548 5.51536 4.99996 20.55477 -0.010776 0.006903 0.021988 5.46224 3.18569 21.46146 0.019118 0.022271 0.016548 0.74023 4.94448 20.36956 0.071622 0.052961 0.057056 0.77987 3.25545 21.53660 -0.020130 0.039464 -0.026413 4.34547 -0.00581 20.36956 0.071622 0.052961 0.057056 4.38511 8.20575 21.53660 -0.020130 0.039464 -0.026413 1.72516 6.05601 19.73113 0.000064 -0.020810 0.120568 1.66642 2.04510 21.82619 0.024593 -0.055292 -0.011473 5.33039 1.10571 19.73113 0.000064 -0.020810 0.120568 5.27165 6.99540 21.82619 0.024593 -0.055292 -0.011473 2.48990 6.25756 22.93920 0.034454 -0.019773 -0.019695 2.41793 3.22121 18.86022 -0.034851 -0.021518 -0.008497 6.09514 1.30726 22.93920 0.034454 -0.019773 -0.019695 6.02316 8.17150 18.86022 -0.034851 -0.021518 -0.008497 -1.39435 -0.05835 23.60260 0.003109 -0.143343 0.109588 0.41104 8.04650 18.89325 -0.015806 0.014624 0.005327 2.21089 4.89195 23.60260 0.003109 -0.143343 0.109588 4.01628 3.09620 18.89325 -0.015806 0.014624 0.005327 ----------------------------------------------------------------------------------- total drift: 0.001271 -0.000752 0.001599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0198941031 eV energy without entropy= -505.0198941031 energy(sigma->0) = -505.01989410 d Force =-0.1054276E-02[-0.810E-02, 0.599E-02] d Energy =-0.1084026E-02 0.297E-04 d Force =-0.1557566E+02[-0.155E+02,-0.156E+02] d Ewald =-0.1557567E+02 0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2206273E-02 (-0.2864302E+00) number of electron 319.9999984 magnetization augmentation part 24.2937774 magnetization free energy = -0.499566487823E+03 energy without entropy= -0.499566487823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6340101E-02 (-0.7290914E-02) number of electron 319.9999984 magnetization augmentation part 24.2959104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 0.8798 free energy = -0.499572827924E+03 energy without entropy= -0.499572827924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4828262E-03 (-0.1851405E-03) number of electron 319.9999984 magnetization augmentation part 24.2949960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 1.0823 1.4141 free energy = -0.499572345097E+03 energy without entropy= -0.499572345097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8015672E-04 (-0.9740673E-04) number of electron 319.9999984 magnetization augmentation part 24.2945445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.2318 1.0290 1.0290 free energy = -0.499572264941E+03 energy without entropy= -0.499572264941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1446781E-05 (-0.1732478E-04) number of electron 319.9999984 magnetization augmentation part 24.2947094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.4757 1.0510 1.0510 0.8856 free energy = -0.499572266387E+03 energy without entropy= -0.499572266387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 482( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3440742E-05 (-0.2555741E-05) number of electron 319.9999984 magnetization augmentation part 24.2947094 magnetization free energy = -0.499572269828E+03 energy without entropy= -0.499572269828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6522 2 -41.6522 3 -44.7305 4 -44.7305 5-100.1166 6 -96.4723 7-100.1166 8 -96.4723 9 -79.8574 10 -75.9556 11 -79.8574 12 -75.9556 13 -80.2308 14 -75.9956 15 -80.2308 16 -75.9956 17 -79.4687 18 -76.4404 19 -79.4687 20 -76.4404 21 -79.8139 22 -76.3308 23 -79.8139 24 -76.3308 25 -78.4832 26 -76.9424 27 -78.4832 28 -76.9424 29 -78.5368 30 -76.8956 31 -78.5368 32 -76.8956 33 -77.6162 34 -77.4270 35 -77.6162 36 -77.4270 37 -80.7980 38 -80.7151 39 -80.7980 40 -80.7151 41 -80.7079 42 -80.7200 43 -80.7079 44 -80.7200 45 -81.3880 46 -79.9628 47 -81.3880 48 -79.9628 49 -42.4893 50 -39.9354 51 -42.4893 52 -39.9354 53 -42.2142 54 -39.7678 55 -42.2142 56 -39.7678 57 -42.0680 58 -40.2344 59 -42.0680 60 -40.2344 61 -42.2792 62 -40.1751 63 -42.2792 64 -40.1751 65 -41.5724 66 -39.9504 67 -41.5724 68 -39.9504 69 -40.1382 70 -41.1306 71 -40.1382 72 -41.1306 73 -43.6559 74 -44.2043 75 -43.6559 76 -44.2043 77 -44.2112 78 -44.0501 79 -44.2112 80 -44.0501 81 -44.1498 82 -44.0969 83 -44.1498 84 -44.0969 85 -43.5303 86 -44.2532 87 -43.5303 88 -44.2532 89 -45.1069 90 -43.4067 91 -45.1069 92 -43.4067 93 -45.2073 94 -43.2490 95 -45.2073 96 -43.2490 E-fermi : -2.0918 XC(G=0): -4.2034 alpha+bet : -3.1374 Fermi energy: -2.0918492692 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5725 2.00000 2 -28.5539 2.00000 3 -26.1290 2.00000 4 -26.1038 2.00000 5 -25.7232 2.00000 6 -25.6395 2.00000 7 -25.5484 2.00000 8 -25.4836 2.00000 9 -25.4727 2.00000 10 -25.2517 2.00000 11 -25.1199 2.00000 12 -25.0853 2.00000 13 -24.9670 2.00000 14 -24.9420 2.00000 15 -24.6739 2.00000 16 -24.6678 2.00000 17 -24.4121 2.00000 18 -24.4076 2.00000 19 -24.4034 2.00000 20 -24.3648 2.00000 21 -24.1782 2.00000 22 -24.0817 2.00000 23 -23.3108 2.00000 24 -23.2838 2.00000 25 -23.2017 2.00000 26 -23.1994 2.00000 27 -22.3092 2.00000 28 -22.2989 2.00000 29 -22.0092 2.00000 30 -22.0084 2.00000 31 -21.7136 2.00000 32 -21.6036 2.00000 33 -21.5251 2.00000 34 -21.4926 2.00000 35 -20.8958 2.00000 36 -20.7243 2.00000 37 -20.7088 2.00000 38 -20.6204 2.00000 39 -20.5207 2.00000 40 -20.4796 2.00000 41 -14.8666 2.00000 42 -14.5106 2.00000 43 -13.9563 2.00000 44 -13.8515 2.00000 45 -13.7837 2.00000 46 -13.7463 2.00000 47 -13.5150 2.00000 48 -13.2301 2.00000 49 -12.9491 2.00000 50 -12.8738 2.00000 51 -12.8370 2.00000 52 -12.8292 2.00000 53 -12.6387 2.00000 54 -12.6247 2.00000 55 -12.0147 2.00000 56 -11.8907 2.00000 57 -11.8340 2.00000 58 -11.6860 2.00000 59 -11.6531 2.00000 60 -11.2536 2.00000 61 -11.1977 2.00000 62 -11.1502 2.00000 63 -11.1440 2.00000 64 -11.0092 2.00000 65 -10.9263 2.00000 66 -10.9058 2.00000 67 -10.7694 2.00000 68 -10.6845 2.00000 69 -10.5484 2.00000 70 -10.5459 2.00000 71 -10.3901 2.00000 72 -10.3603 2.00000 73 -10.2926 2.00000 74 -10.2565 2.00000 75 -10.2196 2.00000 76 -10.0605 2.00000 77 -10.0046 2.00000 78 -9.8902 2.00000 79 -9.8259 2.00000 80 -9.8203 2.00000 81 -9.7843 2.00000 82 -9.6869 2.00000 83 -9.5454 2.00000 84 -9.4202 2.00000 85 -9.1103 2.00000 86 -8.9788 2.00000 87 -8.8548 2.00000 88 -8.6578 2.00000 89 -8.5735 2.00000 90 -8.5361 2.00000 91 -8.4833 2.00000 92 -8.4638 2.00000 93 -8.4027 2.00000 94 -8.3707 2.00000 95 -8.3279 2.00000 96 -8.2506 2.00000 97 -8.2461 2.00000 98 -8.1371 2.00000 99 -8.0219 2.00000 100 -8.0170 2.00000 101 -8.0130 2.00000 102 -7.9518 2.00000 103 -7.9384 2.00000 104 -7.8922 2.00000 105 -7.8715 2.00000 106 -7.8670 2.00000 107 -7.7878 2.00000 108 -7.7803 2.00000 109 -7.7265 2.00000 110 -7.6899 2.00000 111 -7.6037 2.00000 112 -7.5818 2.00000 113 -7.5412 2.00000 114 -7.4976 2.00000 115 -7.4190 2.00000 116 -7.2456 2.00000 117 -7.1382 2.00000 118 -6.9856 2.00000 119 -6.9708 2.00000 120 -6.8085 2.00000 121 -6.7775 2.00000 122 -6.7553 2.00000 123 -6.7355 2.00000 124 -6.6773 2.00000 125 -6.4795 2.00000 126 -6.4347 2.00000 127 -6.3067 2.00000 128 -6.2925 2.00000 129 -6.2581 2.00000 130 -6.2343 2.00000 131 -6.0812 2.00000 132 -6.0277 2.00000 133 -5.5032 2.00000 134 -5.4392 2.00000 135 -5.3406 2.00000 136 -5.2573 2.00000 137 -5.2427 2.00000 138 -5.1548 2.00000 139 -5.0514 2.00000 140 -4.8325 2.00000 141 -4.7515 2.00000 142 -4.6889 2.00000 143 -4.5581 2.00000 144 -4.5570 2.00000 145 -4.4173 2.00000 146 -4.4112 2.00000 147 -4.2380 2.00000 148 -4.2301 2.00000 149 -4.2025 2.00000 150 -4.1531 2.00000 151 -4.0695 2.00000 152 -4.0686 2.00000 153 -3.7676 2.00000 154 -3.6854 2.00000 155 -2.7618 2.00000 156 -2.7297 2.00000 157 -2.6549 2.00000 158 -2.5493 2.00000 159 -2.4139 2.00000 160 -2.3958 2.00000 161 -1.3065 0.00000 162 0.0592 0.00000 163 0.2255 0.00000 164 0.6198 0.00000 165 1.2091 0.00000 166 1.4511 0.00000 167 1.9042 0.00000 168 1.9308 0.00000 169 2.0089 0.00000 170 2.1051 0.00000 171 2.1597 0.00000 172 2.3475 0.00000 173 2.4921 0.00000 174 2.5346 0.00000 175 2.6526 0.00000 176 2.7890 0.00000 177 2.8941 0.00000 178 2.8968 0.00000 179 2.9915 0.00000 180 3.1030 0.00000 181 3.1448 0.00000 182 3.2149 0.00000 183 3.3047 0.00000 184 3.3583 0.00000 185 3.4266 0.00000 186 3.5742 0.00000 187 3.6310 0.00000 188 3.7848 0.00000 189 3.8609 0.00000 190 3.9074 0.00000 191 3.9381 0.00000 192 4.0555 0.00000 193 4.1127 0.00000 194 4.1385 0.00000 195 4.2225 0.00000 196 4.2909 0.00000 197 4.3030 0.00000 198 4.4753 0.00000 199 4.4846 0.00000 200 4.6183 0.00000 201 4.8858 0.00000 202 4.9307 0.00000 203 5.0864 0.00000 204 5.1214 0.00000 205 5.1628 0.00000 206 5.1643 0.00000 207 5.2563 0.00000 208 5.3168 0.00000 209 5.3714 0.00000 210 5.3951 0.00000 211 5.4257 0.00000 212 5.4887 0.00000 213 5.4994 0.00000 214 5.5276 0.00000 215 5.6334 0.00000 216 5.6588 0.00000 217 5.6830 0.00000 218 5.7640 0.00000 219 5.7722 0.00000 220 5.8128 0.00000 221 5.8165 0.00000 222 5.9171 0.00000 223 6.0401 0.00000 224 6.0672 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5658 2.00000 2 -28.5565 2.00000 3 -26.1212 2.00000 4 -26.1086 2.00000 5 -25.7106 2.00000 6 -25.6721 2.00000 7 -25.5260 2.00000 8 -25.4897 2.00000 9 -25.4321 2.00000 10 -25.3170 2.00000 11 -25.1200 2.00000 12 -25.1020 2.00000 13 -24.9601 2.00000 14 -24.9476 2.00000 15 -24.7126 2.00000 16 -24.7036 2.00000 17 -24.4930 2.00000 18 -24.4747 2.00000 19 -24.2634 2.00000 20 -24.2394 2.00000 21 -24.1570 2.00000 22 -24.0876 2.00000 23 -23.3046 2.00000 24 -23.2910 2.00000 25 -23.2016 2.00000 26 -23.2005 2.00000 27 -22.3035 2.00000 28 -22.2986 2.00000 29 -22.0350 2.00000 30 -22.0325 2.00000 31 -21.6773 2.00000 32 -21.5878 2.00000 33 -21.5447 2.00000 34 -21.4865 2.00000 35 -20.8391 2.00000 36 -20.7526 2.00000 37 -20.6932 2.00000 38 -20.6482 2.00000 39 -20.5155 2.00000 40 -20.4968 2.00000 41 -14.8358 2.00000 42 -14.6724 2.00000 43 -13.9490 2.00000 44 -13.8866 2.00000 45 -13.7878 2.00000 46 -13.7653 2.00000 47 -13.3848 2.00000 48 -13.2783 2.00000 49 -13.1164 2.00000 50 -13.1103 2.00000 51 -12.8286 2.00000 52 -12.8096 2.00000 53 -12.5738 2.00000 54 -12.5148 2.00000 55 -11.9584 2.00000 56 -11.9496 2.00000 57 -11.6320 2.00000 58 -11.5558 2.00000 59 -11.5454 2.00000 60 -11.3116 2.00000 61 -11.1787 2.00000 62 -11.1483 2.00000 63 -11.1273 2.00000 64 -11.0561 2.00000 65 -10.9071 2.00000 66 -10.9050 2.00000 67 -10.8008 2.00000 68 -10.6823 2.00000 69 -10.5036 2.00000 70 -10.5025 2.00000 71 -10.3141 2.00000 72 -10.2889 2.00000 73 -10.2441 2.00000 74 -10.2143 2.00000 75 -10.1749 2.00000 76 -10.1174 2.00000 77 -10.0722 2.00000 78 -9.9899 2.00000 79 -9.8494 2.00000 80 -9.7745 2.00000 81 -9.7686 2.00000 82 -9.6595 2.00000 83 -9.5044 2.00000 84 -9.4621 2.00000 85 -9.1179 2.00000 86 -9.0395 2.00000 87 -8.8182 2.00000 88 -8.6982 2.00000 89 -8.6175 2.00000 90 -8.5562 2.00000 91 -8.4631 2.00000 92 -8.3876 2.00000 93 -8.3717 2.00000 94 -8.3409 2.00000 95 -8.2773 2.00000 96 -8.2423 2.00000 97 -8.1768 2.00000 98 -8.1371 2.00000 99 -8.1208 2.00000 100 -8.0667 2.00000 101 -8.0510 2.00000 102 -8.0084 2.00000 103 -7.9975 2.00000 104 -7.9748 2.00000 105 -7.8944 2.00000 106 -7.8162 2.00000 107 -7.8002 2.00000 108 -7.7267 2.00000 109 -7.6946 2.00000 110 -7.6610 2.00000 111 -7.6145 2.00000 112 -7.6003 2.00000 113 -7.5480 2.00000 114 -7.5361 2.00000 115 -7.4720 2.00000 116 -7.4475 2.00000 117 -7.0533 2.00000 118 -7.0258 2.00000 119 -6.8820 2.00000 120 -6.8149 2.00000 121 -6.7783 2.00000 122 -6.7560 2.00000 123 -6.6639 2.00000 124 -6.6249 2.00000 125 -6.4782 2.00000 126 -6.4439 2.00000 127 -6.3706 2.00000 128 -6.3384 2.00000 129 -6.2567 2.00000 130 -6.2334 2.00000 131 -6.1402 2.00000 132 -6.1180 2.00000 133 -5.5204 2.00000 134 -5.4784 2.00000 135 -5.3270 2.00000 136 -5.2592 2.00000 137 -5.1858 2.00000 138 -5.1445 2.00000 139 -4.9852 2.00000 140 -4.8826 2.00000 141 -4.7435 2.00000 142 -4.7253 2.00000 143 -4.5801 2.00000 144 -4.5765 2.00000 145 -4.4483 2.00000 146 -4.4438 2.00000 147 -4.2683 2.00000 148 -4.2535 2.00000 149 -4.1729 2.00000 150 -4.1082 2.00000 151 -4.0652 2.00000 152 -4.0451 2.00000 153 -3.7410 2.00000 154 -3.6971 2.00000 155 -2.7496 2.00000 156 -2.7351 2.00000 157 -2.6271 2.00000 158 -2.5735 2.00000 159 -2.4149 2.00000 160 -2.4042 2.00000 161 -0.9105 0.00000 162 -0.0896 0.00000 163 0.5617 0.00000 164 0.6753 0.00000 165 0.9714 0.00000 166 1.4284 0.00000 167 1.6501 0.00000 168 1.7475 0.00000 169 1.9299 0.00000 170 2.1755 0.00000 171 2.2442 0.00000 172 2.4114 0.00000 173 2.5516 0.00000 174 2.5944 0.00000 175 2.6295 0.00000 176 2.7094 0.00000 177 2.8712 0.00000 178 2.9764 0.00000 179 3.0733 0.00000 180 3.1284 0.00000 181 3.1520 0.00000 182 3.2019 0.00000 183 3.3628 0.00000 184 3.4068 0.00000 185 3.4360 0.00000 186 3.5760 0.00000 187 3.5773 0.00000 188 3.6312 0.00000 189 3.7586 0.00000 190 3.8845 0.00000 191 4.0877 0.00000 192 4.1339 0.00000 193 4.2226 0.00000 194 4.3138 0.00000 195 4.3267 0.00000 196 4.4512 0.00000 197 4.4580 0.00000 198 4.5170 0.00000 199 4.5840 0.00000 200 4.6766 0.00000 201 4.7067 0.00000 202 4.8432 0.00000 203 4.9124 0.00000 204 4.9887 0.00000 205 5.0072 0.00000 206 5.1631 0.00000 207 5.1936 0.00000 208 5.2405 0.00000 209 5.2694 0.00000 210 5.3135 0.00000 211 5.3368 0.00000 212 5.3957 0.00000 213 5.5104 0.00000 214 5.5912 0.00000 215 5.6537 0.00000 216 5.6668 0.00000 217 5.7495 0.00000 218 5.7946 0.00000 219 5.8164 0.00000 220 5.8530 0.00000 221 5.9197 0.00000 222 5.9256 0.00000 223 5.9888 0.00000 224 6.0435 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5632 2.00000 2 -28.5632 2.00000 3 -26.1155 2.00000 4 -26.1155 2.00000 5 -25.6825 2.00000 6 -25.6825 2.00000 7 -25.5687 2.00000 8 -25.5687 2.00000 9 -25.2743 2.00000 10 -25.2743 2.00000 11 -25.1430 2.00000 12 -25.1430 2.00000 13 -24.9546 2.00000 14 -24.9546 2.00000 15 -24.6695 2.00000 16 -24.6695 2.00000 17 -24.4075 2.00000 18 -24.4075 2.00000 19 -24.3853 2.00000 20 -24.3853 2.00000 21 -24.1266 2.00000 22 -24.1266 2.00000 23 -23.2974 2.00000 24 -23.2974 2.00000 25 -23.2010 2.00000 26 -23.2010 2.00000 27 -22.3037 2.00000 28 -22.3037 2.00000 29 -22.0090 2.00000 30 -22.0090 2.00000 31 -21.6304 2.00000 32 -21.6304 2.00000 33 -21.5499 2.00000 34 -21.5499 2.00000 35 -20.7994 2.00000 36 -20.7994 2.00000 37 -20.6600 2.00000 38 -20.6600 2.00000 39 -20.5026 2.00000 40 -20.5026 2.00000 41 -14.7333 2.00000 42 -14.7333 2.00000 43 -13.8513 2.00000 44 -13.8513 2.00000 45 -13.6558 2.00000 46 -13.6558 2.00000 47 -13.5034 2.00000 48 -13.5034 2.00000 49 -12.9207 2.00000 50 -12.9207 2.00000 51 -12.8081 2.00000 52 -12.8081 2.00000 53 -12.6823 2.00000 54 -12.6823 2.00000 55 -11.9055 2.00000 56 -11.9055 2.00000 57 -11.7255 2.00000 58 -11.7255 2.00000 59 -11.4976 2.00000 60 -11.4976 2.00000 61 -11.1660 2.00000 62 -11.1660 2.00000 63 -11.0921 2.00000 64 -11.0921 2.00000 65 -10.8883 2.00000 66 -10.8883 2.00000 67 -10.7964 2.00000 68 -10.7964 2.00000 69 -10.5209 2.00000 70 -10.5209 2.00000 71 -10.3645 2.00000 72 -10.3645 2.00000 73 -10.2588 2.00000 74 -10.2588 2.00000 75 -10.1527 2.00000 76 -10.1527 2.00000 77 -9.8645 2.00000 78 -9.8645 2.00000 79 -9.8440 2.00000 80 -9.8440 2.00000 81 -9.8094 2.00000 82 -9.8094 2.00000 83 -9.4176 2.00000 84 -9.4176 2.00000 85 -9.1407 2.00000 86 -9.1407 2.00000 87 -8.7032 2.00000 88 -8.7032 2.00000 89 -8.5530 2.00000 90 -8.5530 2.00000 91 -8.4417 2.00000 92 -8.4417 2.00000 93 -8.3618 2.00000 94 -8.3618 2.00000 95 -8.2805 2.00000 96 -8.2805 2.00000 97 -8.1490 2.00000 98 -8.1490 2.00000 99 -8.0249 2.00000 100 -8.0249 2.00000 101 -8.0133 2.00000 102 -8.0133 2.00000 103 -7.9192 2.00000 104 -7.9192 2.00000 105 -7.8624 2.00000 106 -7.8624 2.00000 107 -7.7926 2.00000 108 -7.7926 2.00000 109 -7.7331 2.00000 110 -7.7331 2.00000 111 -7.5793 2.00000 112 -7.5793 2.00000 113 -7.5385 2.00000 114 -7.5385 2.00000 115 -7.4215 2.00000 116 -7.4215 2.00000 117 -7.0915 2.00000 118 -7.0915 2.00000 119 -6.9002 2.00000 120 -6.9002 2.00000 121 -6.7535 2.00000 122 -6.7535 2.00000 123 -6.6293 2.00000 124 -6.6293 2.00000 125 -6.4102 2.00000 126 -6.4102 2.00000 127 -6.3285 2.00000 128 -6.3285 2.00000 129 -6.2578 2.00000 130 -6.2578 2.00000 131 -6.0616 2.00000 132 -6.0616 2.00000 133 -5.4577 2.00000 134 -5.4577 2.00000 135 -5.3007 2.00000 136 -5.3007 2.00000 137 -5.2007 2.00000 138 -5.2007 2.00000 139 -4.9467 2.00000 140 -4.9467 2.00000 141 -4.6832 2.00000 142 -4.6832 2.00000 143 -4.5856 2.00000 144 -4.5856 2.00000 145 -4.4075 2.00000 146 -4.4075 2.00000 147 -4.2633 2.00000 148 -4.2633 2.00000 149 -4.1431 2.00000 150 -4.1431 2.00000 151 -4.0907 2.00000 152 -4.0907 2.00000 153 -3.7281 2.00000 154 -3.7281 2.00000 155 -2.7416 2.00000 156 -2.7416 2.00000 157 -2.6018 2.00000 158 -2.6018 2.00000 159 -2.4112 2.00000 160 -2.4112 2.00000 161 -0.8329 0.00000 162 -0.8329 0.00000 163 0.6267 0.00000 164 0.6267 0.00000 165 1.5037 0.00000 166 1.5037 0.00000 167 1.6919 0.00000 168 1.6919 0.00000 169 2.0501 0.00000 170 2.0501 0.00000 171 2.3325 0.00000 172 2.3325 0.00000 173 2.6464 0.00000 174 2.6464 0.00000 175 2.6707 0.00000 176 2.6707 0.00000 177 2.8849 0.00000 178 2.8849 0.00000 179 3.0318 0.00000 180 3.0318 0.00000 181 3.1294 0.00000 182 3.1294 0.00000 183 3.3295 0.00000 184 3.3295 0.00000 185 3.4752 0.00000 186 3.4752 0.00000 187 3.6155 0.00000 188 3.6155 0.00000 189 3.8370 0.00000 190 3.8370 0.00000 191 4.0001 0.00000 192 4.0001 0.00000 193 4.3382 0.00000 194 4.3382 0.00000 195 4.3957 0.00000 196 4.3957 0.00000 197 4.4839 0.00000 198 4.4839 0.00000 199 4.6177 0.00000 200 4.6177 0.00000 201 4.8104 0.00000 202 4.8104 0.00000 203 4.9325 0.00000 204 4.9325 0.00000 205 5.0054 0.00000 206 5.0054 0.00000 207 5.2041 0.00000 208 5.2041 0.00000 209 5.3540 0.00000 210 5.3540 0.00000 211 5.4575 0.00000 212 5.4575 0.00000 213 5.4924 0.00000 214 5.4924 0.00000 215 5.6341 0.00000 216 5.6341 0.00000 217 5.7632 0.00000 218 5.7632 0.00000 219 5.9149 0.00000 220 5.9149 0.00000 221 5.9840 0.00000 222 5.9840 0.00000 223 6.0548 0.00000 224 6.0548 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5618 2.00000 2 -28.5605 2.00000 3 -26.1148 2.00000 4 -26.1126 2.00000 5 -25.6836 2.00000 6 -25.6656 2.00000 7 -25.5975 2.00000 8 -25.5736 2.00000 9 -25.2678 2.00000 10 -25.2526 2.00000 11 -25.1847 2.00000 12 -25.1393 2.00000 13 -24.9573 2.00000 14 -24.9504 2.00000 15 -24.7291 2.00000 16 -24.7076 2.00000 17 -24.4927 2.00000 18 -24.4689 2.00000 19 -24.2571 2.00000 20 -24.2462 2.00000 21 -24.1220 2.00000 22 -24.1148 2.00000 23 -23.3024 2.00000 24 -23.2921 2.00000 25 -23.2033 2.00000 26 -23.2003 2.00000 27 -22.3052 2.00000 28 -22.2973 2.00000 29 -22.0448 2.00000 30 -22.0255 2.00000 31 -21.6893 2.00000 32 -21.5786 2.00000 33 -21.5144 2.00000 34 -21.4978 2.00000 35 -20.8762 2.00000 36 -20.7616 2.00000 37 -20.6724 2.00000 38 -20.6340 2.00000 39 -20.5250 2.00000 40 -20.4887 2.00000 41 -14.7808 2.00000 42 -14.7616 2.00000 43 -13.8716 2.00000 44 -13.8632 2.00000 45 -13.7512 2.00000 46 -13.7234 2.00000 47 -13.4411 2.00000 48 -13.4163 2.00000 49 -13.1243 2.00000 50 -13.0861 2.00000 51 -12.8424 2.00000 52 -12.8216 2.00000 53 -12.5709 2.00000 54 -12.5251 2.00000 55 -11.8875 2.00000 56 -11.7871 2.00000 57 -11.7198 2.00000 58 -11.6859 2.00000 59 -11.4827 2.00000 60 -11.3251 2.00000 61 -11.2031 2.00000 62 -11.1286 2.00000 63 -11.1116 2.00000 64 -11.0808 2.00000 65 -10.8985 2.00000 66 -10.8811 2.00000 67 -10.8256 2.00000 68 -10.7137 2.00000 69 -10.5613 2.00000 70 -10.3860 2.00000 71 -10.3503 2.00000 72 -10.2447 2.00000 73 -10.2186 2.00000 74 -10.1957 2.00000 75 -10.1734 2.00000 76 -10.1632 2.00000 77 -10.0185 2.00000 78 -9.9957 2.00000 79 -9.8484 2.00000 80 -9.7898 2.00000 81 -9.7555 2.00000 82 -9.7492 2.00000 83 -9.4866 2.00000 84 -9.3909 2.00000 85 -9.2171 2.00000 86 -9.0631 2.00000 87 -8.7453 2.00000 88 -8.7395 2.00000 89 -8.6447 2.00000 90 -8.5938 2.00000 91 -8.4367 2.00000 92 -8.4156 2.00000 93 -8.3479 2.00000 94 -8.3470 2.00000 95 -8.2618 2.00000 96 -8.2521 2.00000 97 -8.1683 2.00000 98 -8.1535 2.00000 99 -8.1150 2.00000 100 -8.1075 2.00000 101 -8.0886 2.00000 102 -7.9915 2.00000 103 -7.9891 2.00000 104 -7.8731 2.00000 105 -7.8610 2.00000 106 -7.8120 2.00000 107 -7.7983 2.00000 108 -7.7155 2.00000 109 -7.7034 2.00000 110 -7.6602 2.00000 111 -7.6251 2.00000 112 -7.6169 2.00000 113 -7.5600 2.00000 114 -7.5225 2.00000 115 -7.4442 2.00000 116 -7.3223 2.00000 117 -7.1178 2.00000 118 -7.0225 2.00000 119 -6.9961 2.00000 120 -6.8285 2.00000 121 -6.7811 2.00000 122 -6.7662 2.00000 123 -6.6688 2.00000 124 -6.5378 2.00000 125 -6.4778 2.00000 126 -6.4227 2.00000 127 -6.3972 2.00000 128 -6.3887 2.00000 129 -6.2513 2.00000 130 -6.2338 2.00000 131 -6.1287 2.00000 132 -6.1191 2.00000 133 -5.5504 2.00000 134 -5.4565 2.00000 135 -5.3314 2.00000 136 -5.2391 2.00000 137 -5.1715 2.00000 138 -5.1638 2.00000 139 -4.9965 2.00000 140 -4.8925 2.00000 141 -4.7154 2.00000 142 -4.7093 2.00000 143 -4.6077 2.00000 144 -4.5937 2.00000 145 -4.5234 2.00000 146 -4.3780 2.00000 147 -4.2328 2.00000 148 -4.2196 2.00000 149 -4.1579 2.00000 150 -4.1558 2.00000 151 -4.1211 2.00000 152 -4.0104 2.00000 153 -3.7374 2.00000 154 -3.6968 2.00000 155 -2.7437 2.00000 156 -2.7408 2.00000 157 -2.6451 2.00000 158 -2.5519 2.00000 159 -2.4252 2.00000 160 -2.3900 2.00000 161 -0.5432 0.00000 162 -0.5004 0.00000 163 0.4360 0.00000 164 0.5776 0.00000 165 1.1327 0.00000 166 1.1870 0.00000 167 1.7812 0.00000 168 1.9440 0.00000 169 2.0799 0.00000 170 2.1439 0.00000 171 2.2509 0.00000 172 2.4112 0.00000 173 2.5412 0.00000 174 2.5779 0.00000 175 2.7743 0.00000 176 2.7985 0.00000 177 2.9013 0.00000 178 2.9603 0.00000 179 3.0954 0.00000 180 3.1375 0.00000 181 3.1894 0.00000 182 3.2219 0.00000 183 3.3835 0.00000 184 3.3970 0.00000 185 3.4619 0.00000 186 3.5715 0.00000 187 3.5933 0.00000 188 3.6800 0.00000 189 3.7260 0.00000 190 3.7649 0.00000 191 3.9506 0.00000 192 4.0122 0.00000 193 4.1668 0.00000 194 4.2128 0.00000 195 4.3012 0.00000 196 4.3992 0.00000 197 4.5419 0.00000 198 4.5458 0.00000 199 4.6835 0.00000 200 4.7109 0.00000 201 4.8261 0.00000 202 4.8371 0.00000 203 4.8671 0.00000 204 4.8978 0.00000 205 4.9779 0.00000 206 5.0791 0.00000 207 5.1001 0.00000 208 5.1654 0.00000 209 5.2584 0.00000 210 5.3697 0.00000 211 5.4069 0.00000 212 5.4513 0.00000 213 5.5401 0.00000 214 5.5506 0.00000 215 5.5859 0.00000 216 5.5977 0.00000 217 5.6754 0.00000 218 5.7302 0.00000 219 5.7664 0.00000 220 5.8142 0.00000 221 5.8164 0.00000 222 5.9075 0.00000 223 5.9301 0.00000 224 5.9980 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.687 30.977 -0.000 0.009 -0.008 -0.000 0.018 -0.017 -0.000 -0.000 6.910 -0.000 -0.001 10.346 -0.001 -0.001 0.002 0.009 -0.000 6.910 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.910 -0.001 0.002 10.346 -0.000 -0.000 10.346 -0.001 -0.001 14.569 -0.002 -0.002 0.005 0.018 -0.001 10.347 0.002 -0.002 14.570 0.003 -0.005 -0.017 -0.001 0.002 10.346 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.000 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.000 -0.035 0.027 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.000 -0.000 0.097 0.007 0.001 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.035 0.001 0.007 0.099 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.027 -0.002 0.001 -0.013 0.114 -0.000 0.002 -0.012 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.016 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.006 0.013 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288162 Edisp (eV): -5.44999 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81863.86159 82360.10223-88954.91622 -377.22763 224.89926 511.85736 Hartree 86601.07170 86979.49782-81091.62947 -242.55253 87.17863 307.61116 E(xc) -1471.49935 -1470.85276 -1474.02239 -0.62550 0.65154 1.51044 Local ************************165683.54301 606.30154 -268.45949 -784.76207 n-local -842.13828 -835.23775 -859.65847 -1.88032 -2.95811 1.46022 augment 207.58030 208.29689 219.90605 0.77465 -2.95701 -2.01674 Kinetic 6078.89705 6077.69270 6269.29990 13.52871 -38.51379 -34.79632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81766 -6.83892 -5.90653 0.13827 -0.13695 0.05562 ------------------------------------------------------------------------------------- Total 5.44567 3.53492 -0.64547 -1.54281 -0.29591 0.91966 in kB 4.70072 3.05135 -0.55717 -1.33175 -0.25543 0.79385 external pressure = 2.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.496E+01 -.182E+01 0.152E+03 -.402E+01 0.181E+01 -.153E+03 -.969E+00 -.125E-01 0.118E+01 -.169E-03 -.119E-03 0.423E-03 0.496E+01 -.182E+01 0.152E+03 -.402E+01 0.181E+01 -.153E+03 -.969E+00 -.125E-01 0.118E+01 -.169E-03 -.119E-03 0.423E-03 -.580E+01 0.193E+01 -.290E+03 0.561E+01 -.241E+01 0.289E+03 0.219E+00 0.447E+00 0.109E+01 0.150E-03 -.287E-04 -.511E-03 -.580E+01 0.193E+01 -.290E+03 0.561E+01 -.241E+01 0.289E+03 0.219E+00 0.447E+00 0.109E+01 0.150E-03 -.287E-04 -.511E-03 -.234E+01 -.692E+00 -.298E+03 0.197E+01 0.247E+01 0.292E+03 0.375E+00 -.193E+01 0.593E+01 -.753E-03 -.391E-03 0.280E-02 -.387E+01 0.386E+01 0.994E+03 0.212E+01 -.470E+01 -.998E+03 0.169E+01 0.896E+00 0.423E+01 -.393E-03 -.731E-03 -.616E-03 -.234E+01 -.692E+00 -.298E+03 0.197E+01 0.247E+01 0.292E+03 0.375E+00 -.193E+01 0.593E+01 -.753E-03 -.391E-03 0.280E-02 -.387E+01 0.386E+01 0.994E+03 0.212E+01 -.470E+01 -.998E+03 0.169E+01 0.896E+00 0.423E+01 -.393E-03 -.731E-03 -.616E-03 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.219E+03 -.360E+02 0.227E+02 0.727E+01 -.218E-02 -.153E-02 -.419E-03 0.208E+03 -.114E+03 0.123E+04 -.244E+03 0.136E+03 -.126E+04 0.354E+02 -.223E+02 0.272E+02 -.163E-02 0.135E-01 -.295E-02 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.219E+03 -.360E+02 0.227E+02 0.727E+01 -.218E-02 -.153E-02 -.419E-03 0.208E+03 -.114E+03 0.123E+04 -.244E+03 0.136E+03 -.126E+04 0.354E+02 -.223E+02 0.272E+02 -.163E-02 0.135E-01 -.295E-02 0.991E+01 -.823E+02 -.882E+03 -.107E+02 0.923E+02 0.912E+03 0.780E+00 -.996E+01 -.304E+02 0.912E-04 -.106E-02 -.177E-02 -.272E+02 0.236E+03 0.122E+04 0.326E+02 -.277E+03 -.125E+04 -.539E+01 0.417E+02 0.266E+02 -.595E-02 0.114E-02 -.607E-02 0.991E+01 -.823E+02 -.882E+03 -.107E+02 0.923E+02 0.912E+03 0.780E+00 -.996E+01 -.304E+02 0.912E-04 -.106E-02 -.177E-02 -.272E+02 0.236E+03 0.122E+04 0.326E+02 -.277E+03 -.125E+04 -.539E+01 0.417E+02 0.266E+02 -.595E-02 0.114E-02 -.607E-02 -.205E+02 -.212E+03 0.728E+01 0.247E+02 0.254E+03 -.365E+02 -.422E+01 -.421E+02 0.292E+02 -.184E-02 -.166E-02 -.223E-03 0.829E+02 0.746E+02 0.444E+03 -.923E+02 -.851E+02 -.412E+03 0.946E+01 0.105E+02 -.319E+02 -.282E-02 0.891E-02 0.274E-02 -.205E+02 -.212E+03 0.728E+01 0.247E+02 0.254E+03 -.365E+02 -.422E+01 -.421E+02 0.292E+02 -.184E-02 -.166E-02 -.223E-03 0.829E+02 0.746E+02 0.444E+03 -.923E+02 -.851E+02 -.412E+03 0.946E+01 0.105E+02 -.319E+02 -.282E-02 0.891E-02 0.274E-02 0.171E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.346E+02 0.250E+02 0.130E+02 0.166E-02 -.118E-02 0.408E-02 -.226E+03 -.121E+03 0.104E+04 0.260E+03 0.144E+03 -.105E+04 -.334E+02 -.224E+02 0.778E+01 0.164E-02 0.535E-02 -.114E-02 0.171E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.346E+02 0.250E+02 0.130E+02 0.166E-02 -.118E-02 0.408E-02 -.226E+03 -.121E+03 0.104E+04 0.260E+03 0.144E+03 -.105E+04 -.334E+02 -.224E+02 0.778E+01 0.164E-02 0.535E-02 -.114E-02 -.321E+01 -.180E+02 0.183E+03 -.125E+02 0.743E+01 -.216E+03 0.157E+02 0.105E+02 0.332E+02 0.673E-02 -.140E-03 0.120E-02 0.195E+02 0.164E+02 0.648E+03 -.200E+02 -.158E+02 -.617E+03 0.432E+00 -.467E+00 -.312E+02 -.821E-02 -.186E-03 0.444E-02 -.321E+01 -.180E+02 0.183E+03 -.125E+02 0.743E+01 -.216E+03 0.157E+02 0.105E+02 0.332E+02 0.673E-02 -.140E-03 0.120E-02 0.195E+02 0.164E+02 0.648E+03 -.200E+02 -.158E+02 -.617E+03 0.432E+00 -.467E+00 -.312E+02 -.821E-02 -.186E-03 0.444E-02 -.272E+02 0.605E+02 0.120E+03 0.556E+02 -.850E+02 -.101E+03 -.284E+02 0.245E+02 -.193E+02 0.186E-02 -.116E-02 0.793E-02 0.527E+02 -.475E+02 0.788E+03 -.798E+02 0.579E+02 -.782E+03 0.270E+02 -.104E+02 -.600E+01 -.136E-02 -.237E-02 -.104E-03 -.272E+02 0.605E+02 0.120E+03 0.556E+02 -.850E+02 -.101E+03 -.284E+02 0.245E+02 -.193E+02 0.186E-02 -.116E-02 0.793E-02 0.527E+02 -.475E+02 0.788E+03 -.798E+02 0.579E+02 -.782E+03 0.270E+02 -.104E+02 -.600E+01 -.136E-02 -.237E-02 -.104E-03 0.534E+02 -.280E+02 0.178E+03 -.761E+02 0.403E+02 -.150E+03 0.227E+02 -.123E+02 -.281E+02 0.382E-02 -.316E-02 0.140E-02 -.487E+02 -.192E+02 0.493E+03 0.353E+02 0.716E+01 -.465E+03 0.134E+02 0.121E+02 -.285E+02 -.150E-02 -.205E-02 -.288E-02 0.534E+02 -.280E+02 0.178E+03 -.761E+02 0.403E+02 -.150E+03 0.227E+02 -.123E+02 -.281E+02 0.382E-02 -.316E-02 0.140E-02 -.487E+02 -.192E+02 0.493E+03 0.353E+02 0.716E+01 -.465E+03 0.134E+02 0.121E+02 -.285E+02 -.150E-02 -.205E-02 -.288E-02 -.623E+01 0.794E+00 -.815E+03 -.108E+02 0.226E+01 0.843E+03 0.170E+02 -.307E+01 -.284E+02 0.204E-02 0.261E-02 -.367E-02 0.493E+02 -.102E+02 -.110E+04 -.680E+02 0.254E+02 0.113E+04 0.186E+02 -.152E+02 -.311E+02 0.482E-02 0.172E-02 -.384E-02 -.623E+01 0.794E+00 -.815E+03 -.108E+02 0.226E+01 0.843E+03 0.170E+02 -.307E+01 -.284E+02 0.204E-02 0.261E-02 -.367E-02 0.493E+02 -.102E+02 -.110E+04 -.680E+02 0.254E+02 0.113E+04 0.186E+02 -.152E+02 -.311E+02 0.482E-02 0.172E-02 -.384E-02 -.156E+01 -.296E+01 -.738E+03 0.187E+02 0.656E+01 0.765E+03 -.172E+02 -.356E+01 -.271E+02 -.884E-03 -.160E-02 -.102E-02 -.365E+02 0.107E+02 -.110E+04 0.563E+02 0.988E+01 0.113E+04 -.199E+02 -.205E+02 -.253E+02 0.228E-02 0.149E-02 0.434E-02 -.156E+01 -.296E+01 -.738E+03 0.187E+02 0.656E+01 0.765E+03 -.172E+02 -.356E+01 -.271E+02 -.884E-03 -.160E-02 -.102E-02 -.365E+02 0.107E+02 -.110E+04 0.563E+02 0.988E+01 0.113E+04 -.199E+02 -.205E+02 -.253E+02 0.228E-02 0.149E-02 0.434E-02 -.576E+02 -.524E+00 -.114E+04 0.966E+02 -.124E+02 0.113E+04 -.391E+02 0.129E+02 0.107E+02 -.959E-03 -.965E-03 -.117E-02 0.697E+01 -.788E+01 -.413E+03 -.567E+01 0.205E+02 0.440E+03 -.130E+01 -.126E+02 -.269E+02 0.197E-02 -.112E-02 0.396E-02 -.576E+02 -.524E+00 -.114E+04 0.966E+02 -.124E+02 0.113E+04 -.391E+02 0.129E+02 0.107E+02 -.959E-03 -.965E-03 -.117E-02 0.697E+01 -.788E+01 -.413E+03 -.567E+01 0.205E+02 0.440E+03 -.130E+01 -.126E+02 -.269E+02 0.197E-02 -.112E-02 0.396E-02 0.717E+01 -.611E+02 -.191E+02 -.882E+01 0.681E+02 0.235E+02 0.167E+01 -.703E+01 -.433E+01 0.197E-03 0.102E-03 0.752E-03 -.575E+01 0.261E+02 0.175E+03 0.842E+01 -.308E+02 -.179E+03 -.256E+01 0.454E+01 0.447E+01 0.104E-04 -.351E-03 -.369E-03 0.717E+01 -.611E+02 -.191E+02 -.882E+01 0.681E+02 0.235E+02 0.167E+01 -.703E+01 -.433E+01 0.197E-03 0.102E-03 0.752E-03 -.575E+01 0.261E+02 0.175E+03 0.842E+01 -.308E+02 -.179E+03 -.256E+01 0.454E+01 0.447E+01 0.104E-04 -.351E-03 -.369E-03 -.476E+02 0.245E+02 -.962E+01 0.536E+02 -.285E+02 0.132E+02 -.605E+01 0.412E+01 -.358E+01 0.768E-04 0.184E-03 0.535E-03 0.218E+02 -.106E+02 0.173E+03 -.253E+02 0.139E+02 -.177E+03 0.353E+01 -.335E+01 0.417E+01 -.212E-03 -.178E-03 0.606E-06 -.476E+02 0.245E+02 -.962E+01 0.536E+02 -.285E+02 0.132E+02 -.605E+01 0.412E+01 -.358E+01 0.768E-04 0.184E-03 0.535E-03 0.218E+02 -.106E+02 0.173E+03 -.253E+02 0.139E+02 -.177E+03 0.353E+01 -.335E+01 0.417E+01 -.212E-03 -.178E-03 0.606E-06 0.558E+02 0.308E+02 0.879E+02 -.615E+02 -.332E+02 -.933E+02 0.571E+01 0.240E+01 0.537E+01 -.817E-04 -.769E-04 0.229E-03 -.357E+02 -.229E+02 0.109E+03 0.421E+02 0.268E+02 -.108E+03 -.632E+01 -.390E+01 -.116E+01 0.117E-03 0.113E-03 -.343E-04 0.558E+02 0.308E+02 0.879E+02 -.615E+02 -.332E+02 -.933E+02 0.571E+01 0.240E+01 0.537E+01 -.817E-04 -.769E-04 0.229E-03 -.357E+02 -.229E+02 0.109E+03 0.421E+02 0.268E+02 -.108E+03 -.632E+01 -.390E+01 -.116E+01 0.117E-03 0.113E-03 -.343E-04 0.167E+02 -.623E+02 0.155E+01 -.186E+02 0.702E+02 0.156E+00 0.186E+01 -.785E+01 -.167E+01 0.420E-04 -.217E-04 0.738E-03 -.138E+02 0.308E+02 0.193E+03 0.151E+02 -.369E+02 -.198E+03 -.123E+01 0.611E+01 0.441E+01 -.158E-03 -.594E-04 -.112E-03 0.167E+02 -.623E+02 0.155E+01 -.186E+02 0.702E+02 0.156E+00 0.186E+01 -.785E+01 -.167E+01 0.420E-04 -.217E-04 0.738E-03 -.138E+02 0.308E+02 0.193E+03 0.151E+02 -.369E+02 -.198E+03 -.123E+01 0.611E+01 0.441E+01 -.158E-03 -.594E-04 -.112E-03 -.726E+02 -.107E+02 0.644E+02 0.803E+02 0.112E+02 -.665E+02 -.774E+01 -.448E+00 0.214E+01 -.370E-03 -.238E-03 0.369E-03 0.225E+01 -.594E+01 0.157E+03 -.569E+01 0.652E+01 -.162E+03 0.340E+01 -.547E+00 0.470E+01 0.164E-03 -.401E-04 0.258E-03 -.726E+02 -.107E+02 0.644E+02 0.803E+02 0.112E+02 -.665E+02 -.774E+01 -.448E+00 0.214E+01 -.370E-03 -.238E-03 0.369E-03 0.225E+01 -.594E+01 0.157E+03 -.569E+01 0.652E+01 -.162E+03 0.340E+01 -.547E+00 0.470E+01 0.164E-03 -.401E-04 0.258E-03 0.267E+02 0.253E+02 0.783E+02 -.288E+02 -.293E+02 -.819E+02 0.206E+01 0.395E+01 0.362E+01 0.126E-03 -.134E-03 0.230E-04 -.601E+02 -.325E+02 0.115E+03 0.670E+02 0.362E+02 -.117E+03 -.689E+01 -.363E+01 0.195E+01 -.334E-04 0.701E-04 -.896E-04 0.267E+02 0.253E+02 0.783E+02 -.288E+02 -.293E+02 -.819E+02 0.206E+01 0.395E+01 0.362E+01 0.126E-03 -.134E-03 0.230E-04 -.601E+02 -.325E+02 0.115E+03 0.670E+02 0.362E+02 -.117E+03 -.689E+01 -.363E+01 0.195E+01 -.334E-04 0.701E-04 -.896E-04 0.660E+00 -.183E+02 -.521E+02 -.165E+01 0.225E+02 0.467E+02 0.101E+01 -.412E+01 0.537E+01 0.814E-04 -.329E-03 0.464E-03 0.231E+02 0.588E+02 -.136E+03 -.239E+02 -.656E+02 0.133E+03 0.772E+00 0.686E+01 0.328E+01 0.108E-03 0.212E-03 -.314E-03 0.660E+00 -.183E+02 -.521E+02 -.165E+01 0.225E+02 0.467E+02 0.101E+01 -.412E+01 0.537E+01 0.814E-04 -.329E-03 0.464E-03 0.231E+02 0.588E+02 -.136E+03 -.239E+02 -.656E+02 0.133E+03 0.772E+00 0.686E+01 0.328E+01 0.108E-03 0.212E-03 -.314E-03 -.487E+02 0.170E+02 -.110E+03 0.548E+02 -.212E+02 0.108E+03 -.606E+01 0.421E+01 0.162E+01 -.150E-03 0.165E-03 0.111E-05 -.450E+02 -.204E+02 -.148E+03 0.512E+02 0.228E+02 0.144E+03 -.609E+01 -.238E+01 0.318E+01 -.191E-03 -.331E-04 -.148E-03 -.487E+02 0.170E+02 -.110E+03 0.548E+02 -.212E+02 0.108E+03 -.606E+01 0.421E+01 0.162E+01 -.150E-03 0.165E-03 0.111E-05 -.450E+02 -.204E+02 -.148E+03 0.512E+02 0.228E+02 0.144E+03 -.609E+01 -.238E+01 0.318E+01 -.191E-03 -.331E-04 -.148E-03 0.480E+02 0.152E+02 -.102E+03 -.541E+02 -.193E+02 0.101E+03 0.615E+01 0.415E+01 0.133E+01 0.107E-04 -.225E-04 0.148E-03 0.491E+02 -.144E+02 -.147E+03 -.554E+02 0.163E+02 0.143E+03 0.628E+01 -.191E+01 0.350E+01 -.430E-03 0.211E-03 -.294E-03 0.480E+02 0.152E+02 -.102E+03 -.541E+02 -.193E+02 0.101E+03 0.615E+01 0.415E+01 0.133E+01 0.107E-04 -.225E-04 0.148E-03 0.491E+02 -.144E+02 -.147E+03 -.554E+02 0.163E+02 0.143E+03 0.628E+01 -.191E+01 0.350E+01 -.430E-03 0.211E-03 -.294E-03 -.370E+01 -.140E+02 -.364E+02 0.492E+01 0.178E+02 0.309E+02 -.124E+01 -.376E+01 0.554E+01 0.818E-04 -.458E-05 0.210E-03 -.156E+02 0.698E+02 -.166E+03 0.160E+02 -.776E+02 0.165E+03 -.406E+00 0.774E+01 0.145E+01 0.842E-04 -.482E-03 -.276E-03 -.370E+01 -.140E+02 -.364E+02 0.492E+01 0.178E+02 0.309E+02 -.124E+01 -.376E+01 0.554E+01 0.818E-04 -.458E-05 0.210E-03 -.156E+02 0.698E+02 -.166E+03 0.160E+02 -.776E+02 0.165E+03 -.406E+00 0.774E+01 0.145E+01 0.842E-04 -.482E-03 -.276E-03 0.244E+02 -.732E+02 -.185E+03 -.273E+02 0.808E+02 0.184E+03 0.290E+01 -.767E+01 0.102E+01 -.679E-04 0.110E-03 -.405E-03 0.402E+02 0.961E+01 -.800E+00 -.469E+02 -.110E+02 -.362E+01 0.664E+01 0.140E+01 0.440E+01 0.201E-04 -.559E-05 0.463E-03 0.244E+02 -.732E+02 -.185E+03 -.273E+02 0.808E+02 0.184E+03 0.290E+01 -.767E+01 0.102E+01 -.679E-04 0.110E-03 -.405E-03 0.402E+02 0.961E+01 -.800E+00 -.469E+02 -.110E+02 -.362E+01 0.664E+01 0.140E+01 0.440E+01 0.201E-04 -.559E-05 0.463E-03 0.545E+02 0.371E+02 -.239E+03 -.599E+02 -.413E+02 0.244E+03 0.547E+01 0.420E+01 -.482E+01 -.229E-04 -.127E-03 -.453E-03 -.326E+02 0.172E+02 -.860E+01 0.389E+02 -.196E+02 0.460E+01 -.629E+01 0.236E+01 0.397E+01 -.549E-04 0.260E-04 0.679E-03 0.545E+02 0.371E+02 -.239E+03 -.599E+02 -.413E+02 0.244E+03 0.547E+01 0.420E+01 -.482E+01 -.229E-04 -.127E-03 -.453E-03 -.326E+02 0.172E+02 -.860E+01 0.389E+02 -.196E+02 0.460E+01 -.629E+01 0.236E+01 0.397E+01 -.549E-04 0.260E-04 0.679E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.205E+02 0.194E+03 0.270E-12 0.131E-12 0.551E-13 0.162E+02 -.205E+02 -.194E+03 -.452E-02 0.288E-01 0.186E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02786 -0.18669 15.16605 -0.002321 -0.010318 0.042917 3.57738 4.76361 15.16605 -0.002321 -0.010318 0.042917 6.73819 9.19305 21.22941 0.011168 -0.031991 -0.031562 3.13296 4.24275 21.22941 0.011168 -0.031991 -0.031562 3.16284 8.16729 18.99843 0.012868 -0.154234 0.033741 4.13368 1.36352 12.86386 -0.049070 0.058917 -0.014380 6.76807 3.21700 18.99843 0.012868 -0.154234 0.033741 0.52845 6.31382 12.86386 -0.049070 0.058917 -0.014380 0.79445 2.39329 18.88440 -0.060575 0.052530 0.005453 6.65692 7.07122 12.23297 -0.022436 0.004293 -0.002018 4.39968 7.34359 18.88440 -0.060575 0.052530 0.005453 3.05169 2.12092 12.23297 -0.022436 0.004293 -0.002018 3.11447 8.66065 20.49343 -0.023799 -0.001600 -0.001839 4.38466 0.05627 12.25367 0.023767 -0.075757 -0.072538 6.71970 3.71035 20.49343 -0.023799 -0.001600 -0.001839 0.77942 5.00657 12.25367 0.023767 -0.075757 -0.072538 3.19468 9.35846 18.18285 -0.013040 0.059938 -0.033845 3.72726 1.08024 14.33815 0.022157 -0.035463 0.068367 6.79991 4.40816 18.18285 -0.013040 0.059938 -0.033845 0.12203 6.03054 14.33815 0.022157 -0.035463 0.068367 1.97895 7.30365 18.77633 0.062390 0.070610 0.004381 5.38692 2.19548 12.90738 0.000632 0.036214 -0.001253 5.58419 2.35335 18.77633 0.062390 0.070610 0.004381 1.78169 7.14577 12.90738 0.000632 0.036214 -0.001253 1.26787 0.61703 16.63713 0.000071 -0.058501 0.004414 5.73450 8.68100 14.05713 -0.075052 0.150402 0.153353 4.87310 5.56732 16.63713 0.000071 -0.058501 0.004414 2.12927 3.73071 14.05713 -0.075052 0.150402 0.153353 1.90617 4.94061 16.50392 -0.001050 0.013491 -0.015978 5.05991 4.66184 13.86568 -0.033413 -0.038778 -0.023161 5.51140 -0.00969 16.50392 -0.001050 0.013491 -0.015978 1.45468 9.61213 13.86568 -0.033413 -0.038778 -0.023161 0.71457 7.83991 16.00580 -0.003246 -0.007618 -0.003808 6.95587 1.89859 14.84534 0.033202 0.013153 0.030996 4.31981 2.88962 16.00580 -0.003246 -0.007618 -0.003808 3.35064 6.84888 14.84534 0.033202 0.013153 0.030996 1.11489 0.60562 20.77746 0.010841 -0.026741 -0.044707 1.02372 7.81718 21.91269 -0.020815 -0.015808 0.021892 4.72013 5.55591 20.77746 0.010841 -0.026741 -0.044707 4.62895 2.86688 21.91269 -0.020815 -0.015808 0.021892 1.54932 5.49125 20.55822 -0.047011 0.020207 -0.128217 1.62089 3.01347 22.02111 0.006759 0.019305 -0.005256 5.15455 0.54096 20.55822 -0.047011 0.020207 -0.128217 5.22612 7.96377 22.02111 0.006759 0.019305 -0.005256 2.85754 5.35798 23.04962 0.000520 0.037549 0.039379 3.22095 3.39766 19.39980 0.009419 0.033164 -0.014325 6.46278 0.40768 23.04962 0.000520 0.037549 0.039379 6.82619 8.34796 19.39980 0.009419 0.033164 -0.014325 1.09103 1.42097 17.15292 -0.004446 0.019527 -0.002400 6.11990 8.01573 13.40169 0.121048 -0.172992 -0.165370 4.69626 6.37127 17.15292 -0.004446 0.019527 -0.002400 2.51466 3.06543 13.40169 0.121048 -0.172992 -0.165370 1.99202 0.13699 17.08857 -0.058683 0.047984 0.011685 5.17797 9.22552 13.39184 0.026798 -0.053775 0.022108 5.59726 5.08729 17.08857 -0.058683 0.047984 0.011685 1.57274 4.27523 13.39184 0.026798 -0.053775 0.022108 1.21149 4.66967 15.86372 -0.027972 0.040438 -0.033231 5.90551 5.16303 14.01201 0.078695 0.038264 0.006787 4.81673 9.61996 15.86372 -0.027972 0.040438 -0.033231 2.30028 0.21274 14.01201 0.078695 0.038264 0.006787 1.67409 5.87333 16.69050 0.009086 0.019122 0.013810 5.23646 3.86251 13.30196 -0.019049 -0.015226 -0.016228 5.27933 0.92303 16.69050 0.009086 0.019122 0.013810 1.63123 8.81281 13.30196 -0.019049 -0.015226 -0.016228 1.66032 7.89054 15.73985 -0.026670 0.011657 -0.005283 6.35133 2.00160 14.00971 -0.052958 0.027997 -0.040172 5.26555 2.94025 15.73985 -0.026670 0.011657 -0.005283 2.74610 6.95190 14.00971 -0.052958 0.027997 -0.040172 0.37452 7.12281 15.33045 -0.013270 -0.024682 -0.020261 0.58835 2.34249 14.59623 0.004371 0.028011 -0.000486 3.97975 2.17252 15.33045 -0.013270 -0.024682 -0.020261 4.19359 7.29278 14.59623 0.004371 0.028011 -0.000486 0.97178 1.21392 19.97768 0.012610 -0.001956 0.014812 0.93021 6.92890 21.47539 -0.011935 0.003304 0.011467 4.57701 6.16421 19.97768 0.012610 -0.001956 0.014812 4.53544 1.97860 21.47539 -0.011935 0.003304 0.011467 1.91050 0.05093 20.55207 -0.005473 0.004055 0.019751 1.85950 8.13658 21.46009 0.009949 0.015616 0.017018 5.51573 5.00123 20.55207 -0.005473 0.004055 0.019751 5.46474 3.18629 21.46009 0.009949 0.015616 0.017018 0.74097 4.94201 20.37103 0.056616 0.054017 0.038380 0.78044 3.25869 21.54072 -0.004004 0.019943 -0.021263 4.34620 -0.00828 20.37103 0.056616 0.054017 0.038380 4.38568 8.20898 21.54072 -0.004004 0.019943 -0.021263 1.72630 6.05493 19.73179 -0.011644 -0.015851 0.095832 1.66694 2.04565 21.82720 0.016380 -0.034551 -0.012572 5.33153 1.10464 19.73179 -0.011644 -0.015851 0.095832 5.27218 6.99595 21.82720 0.016380 -0.034551 -0.012572 2.49346 6.25932 22.93501 0.021223 -0.050500 0.004787 2.41865 3.22163 18.85958 -0.016037 -0.016367 0.002647 6.09869 1.30903 22.93501 0.021223 -0.050500 0.004787 6.02389 8.17192 18.85958 -0.016037 -0.016367 0.002647 -1.39910 -0.05771 23.60463 0.063372 -0.071105 0.044576 0.41153 8.04443 18.89503 -0.009974 0.014108 0.001597 2.20613 4.89258 23.60463 0.063372 -0.071105 0.044576 4.01677 3.09413 18.89503 -0.009974 0.014108 0.001597 ----------------------------------------------------------------------------------- total drift: -0.002022 0.004337 0.002838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0222594695 eV energy without entropy= -505.0222594695 energy(sigma->0) = -505.02225947 d Force = 0.2322793E-02[-0.109E-04, 0.466E-02] d Energy = 0.2365366E-02-0.426E-04 d Force = 0.8939592E+01[ 0.896E+01, 0.892E+01] d Ewald = 0.8939594E+01-0.228E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 483( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2427030E-02 (-0.1017417E+00) number of electron 319.9999984 magnetization augmentation part 24.2958034 magnetization free energy = -0.499574693418E+03 energy without entropy= -0.499574693418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 483( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2152262E-02 (-0.2423126E-02) number of electron 319.9999984 magnetization augmentation part 24.2957882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.499576845680E+03 energy without entropy= -0.499576845680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 483( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2054919E-03 (-0.6208523E-04) number of electron 319.9999984 magnetization augmentation part 24.2955284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 0.9243 1.7834 free energy = -0.499576640188E+03 energy without entropy= -0.499576640188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 483( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3035405E-04 (-0.3873508E-04) number of electron 319.9999984 magnetization augmentation part 24.2955406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 2.0978 1.0171 1.0171 free energy = -0.499576609834E+03 energy without entropy= -0.499576609834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 483( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2404937E-05 (-0.7607399E-05) number of electron 319.9999984 magnetization augmentation part 24.2955406 magnetization free energy = -0.499576607429E+03 energy without entropy= -0.499576607429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6434 2 -41.6434 3 -44.7300 4 -44.7300 5-100.1100 6 -96.4753 7-100.1100 8 -96.4753 9 -79.8560 10 -75.9666 11 -79.8560 12 -75.9666 13 -80.2236 14 -75.9930 15 -80.2236 16 -75.9930 17 -79.4514 18 -76.4412 19 -79.4514 20 -76.4412 21 -79.8150 22 -76.3335 23 -79.8150 24 -76.3335 25 -78.4817 26 -76.9303 27 -78.4817 28 -76.9303 29 -78.5254 30 -76.8934 31 -78.5254 32 -76.8934 33 -77.6181 34 -77.4272 35 -77.6181 36 -77.4272 37 -80.8005 38 -80.7169 39 -80.8005 40 -80.7169 41 -80.7137 42 -80.7170 43 -80.7137 44 -80.7170 45 -81.3922 46 -79.9613 47 -81.3922 48 -79.9613 49 -42.4871 50 -39.8969 51 -42.4871 52 -39.8969 53 -42.2140 54 -39.7626 55 -42.2140 56 -39.7626 57 -42.0486 58 -40.2158 59 -42.0486 60 -40.2158 61 -42.2763 62 -40.1789 63 -42.2763 64 -40.1789 65 -41.5769 66 -39.9478 67 -41.5769 68 -39.9478 69 -40.1433 70 -41.1274 71 -40.1433 72 -41.1274 73 -43.6647 74 -44.2112 75 -43.6647 76 -44.2112 77 -44.2138 78 -44.0487 79 -44.2138 80 -44.0487 81 -44.1649 82 -44.0918 83 -44.1649 84 -44.0918 85 -43.5497 86 -44.2493 87 -43.5497 88 -44.2493 89 -45.1227 90 -43.4047 91 -45.1227 92 -43.4047 93 -45.2227 94 -43.2502 95 -45.2227 96 -43.2502 E-fermi : -2.0893 XC(G=0): -4.1898 alpha+bet : -3.1374 Fermi energy: -2.0892776813 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5697 2.00000 2 -28.5511 2.00000 3 -26.1424 2.00000 4 -26.1183 2.00000 5 -25.7275 2.00000 6 -25.6438 2.00000 7 -25.5511 2.00000 8 -25.4896 2.00000 9 -25.4772 2.00000 10 -25.2549 2.00000 11 -25.1276 2.00000 12 -25.0902 2.00000 13 -24.9682 2.00000 14 -24.9434 2.00000 15 -24.6704 2.00000 16 -24.6634 2.00000 17 -24.4206 2.00000 18 -24.4024 2.00000 19 -24.3950 2.00000 20 -24.3668 2.00000 21 -24.1695 2.00000 22 -24.0780 2.00000 23 -23.3034 2.00000 24 -23.2752 2.00000 25 -23.1977 2.00000 26 -23.1943 2.00000 27 -22.3111 2.00000 28 -22.3007 2.00000 29 -22.0078 2.00000 30 -22.0072 2.00000 31 -21.7001 2.00000 32 -21.5973 2.00000 33 -21.5088 2.00000 34 -21.4845 2.00000 35 -20.8977 2.00000 36 -20.7231 2.00000 37 -20.7121 2.00000 38 -20.6226 2.00000 39 -20.5193 2.00000 40 -20.4779 2.00000 41 -14.8624 2.00000 42 -14.5036 2.00000 43 -13.9618 2.00000 44 -13.8576 2.00000 45 -13.7903 2.00000 46 -13.7519 2.00000 47 -13.5216 2.00000 48 -13.2289 2.00000 49 -12.9496 2.00000 50 -12.8727 2.00000 51 -12.8403 2.00000 52 -12.8296 2.00000 53 -12.6405 2.00000 54 -12.6254 2.00000 55 -12.0127 2.00000 56 -11.8856 2.00000 57 -11.8288 2.00000 58 -11.6852 2.00000 59 -11.6532 2.00000 60 -11.2508 2.00000 61 -11.1942 2.00000 62 -11.1534 2.00000 63 -11.1485 2.00000 64 -11.0080 2.00000 65 -10.9105 2.00000 66 -10.8997 2.00000 67 -10.7628 2.00000 68 -10.6862 2.00000 69 -10.5519 2.00000 70 -10.5490 2.00000 71 -10.3915 2.00000 72 -10.3623 2.00000 73 -10.2931 2.00000 74 -10.2533 2.00000 75 -10.2150 2.00000 76 -10.0636 2.00000 77 -10.0057 2.00000 78 -9.8825 2.00000 79 -9.8242 2.00000 80 -9.8178 2.00000 81 -9.7800 2.00000 82 -9.6901 2.00000 83 -9.5342 2.00000 84 -9.4179 2.00000 85 -9.0892 2.00000 86 -8.9775 2.00000 87 -8.8522 2.00000 88 -8.6551 2.00000 89 -8.5707 2.00000 90 -8.5322 2.00000 91 -8.4828 2.00000 92 -8.4613 2.00000 93 -8.4001 2.00000 94 -8.3723 2.00000 95 -8.3294 2.00000 96 -8.2494 2.00000 97 -8.2472 2.00000 98 -8.1392 2.00000 99 -8.0234 2.00000 100 -8.0152 2.00000 101 -8.0093 2.00000 102 -7.9525 2.00000 103 -7.9382 2.00000 104 -7.8913 2.00000 105 -7.8680 2.00000 106 -7.8674 2.00000 107 -7.7848 2.00000 108 -7.7765 2.00000 109 -7.7280 2.00000 110 -7.6891 2.00000 111 -7.6035 2.00000 112 -7.5810 2.00000 113 -7.5379 2.00000 114 -7.4937 2.00000 115 -7.4216 2.00000 116 -7.2454 2.00000 117 -7.1328 2.00000 118 -6.9834 2.00000 119 -6.9715 2.00000 120 -6.8051 2.00000 121 -6.7757 2.00000 122 -6.7552 2.00000 123 -6.7366 2.00000 124 -6.6770 2.00000 125 -6.4808 2.00000 126 -6.4313 2.00000 127 -6.3044 2.00000 128 -6.2850 2.00000 129 -6.2534 2.00000 130 -6.2252 2.00000 131 -6.0757 2.00000 132 -6.0223 2.00000 133 -5.4948 2.00000 134 -5.4308 2.00000 135 -5.3375 2.00000 136 -5.2573 2.00000 137 -5.2392 2.00000 138 -5.1542 2.00000 139 -5.0506 2.00000 140 -4.8323 2.00000 141 -4.7510 2.00000 142 -4.6891 2.00000 143 -4.5588 2.00000 144 -4.5571 2.00000 145 -4.4136 2.00000 146 -4.4049 2.00000 147 -4.2389 2.00000 148 -4.2309 2.00000 149 -4.2019 2.00000 150 -4.1517 2.00000 151 -4.0704 2.00000 152 -4.0685 2.00000 153 -3.7660 2.00000 154 -3.6843 2.00000 155 -2.7634 2.00000 156 -2.7323 2.00000 157 -2.6583 2.00000 158 -2.5525 2.00000 159 -2.4162 2.00000 160 -2.3985 2.00000 161 -1.3036 0.00000 162 0.0632 0.00000 163 0.2292 0.00000 164 0.6232 0.00000 165 1.2098 0.00000 166 1.4591 0.00000 167 1.9093 0.00000 168 1.9408 0.00000 169 2.0126 0.00000 170 2.1119 0.00000 171 2.1597 0.00000 172 2.3741 0.00000 173 2.4971 0.00000 174 2.5388 0.00000 175 2.6579 0.00000 176 2.8011 0.00000 177 2.9055 0.00000 178 2.9100 0.00000 179 2.9980 0.00000 180 3.1037 0.00000 181 3.1505 0.00000 182 3.2445 0.00000 183 3.3101 0.00000 184 3.3723 0.00000 185 3.4381 0.00000 186 3.5869 0.00000 187 3.6448 0.00000 188 3.7890 0.00000 189 3.8630 0.00000 190 3.9119 0.00000 191 3.9653 0.00000 192 4.0562 0.00000 193 4.1164 0.00000 194 4.1669 0.00000 195 4.2255 0.00000 196 4.2943 0.00000 197 4.3276 0.00000 198 4.4925 0.00000 199 4.5135 0.00000 200 4.6193 0.00000 201 4.8894 0.00000 202 4.9705 0.00000 203 5.1066 0.00000 204 5.1285 0.00000 205 5.1676 0.00000 206 5.1850 0.00000 207 5.2728 0.00000 208 5.3192 0.00000 209 5.3743 0.00000 210 5.4075 0.00000 211 5.4307 0.00000 212 5.4947 0.00000 213 5.5109 0.00000 214 5.5459 0.00000 215 5.6353 0.00000 216 5.6618 0.00000 217 5.6860 0.00000 218 5.7785 0.00000 219 5.7875 0.00000 220 5.8196 0.00000 221 5.8224 0.00000 222 5.9248 0.00000 223 6.0508 0.00000 224 6.0698 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5631 2.00000 2 -28.5537 2.00000 3 -26.1350 2.00000 4 -26.1228 2.00000 5 -25.7149 2.00000 6 -25.6765 2.00000 7 -25.5290 2.00000 8 -25.4937 2.00000 9 -25.4375 2.00000 10 -25.3213 2.00000 11 -25.1262 2.00000 12 -25.1071 2.00000 13 -24.9613 2.00000 14 -24.9489 2.00000 15 -24.7151 2.00000 16 -24.7045 2.00000 17 -24.4821 2.00000 18 -24.4644 2.00000 19 -24.2643 2.00000 20 -24.2440 2.00000 21 -24.1494 2.00000 22 -24.0848 2.00000 23 -23.2970 2.00000 24 -23.2829 2.00000 25 -23.1972 2.00000 26 -23.1955 2.00000 27 -22.3055 2.00000 28 -22.3005 2.00000 29 -22.0328 2.00000 30 -22.0305 2.00000 31 -21.6646 2.00000 32 -21.5743 2.00000 33 -21.5375 2.00000 34 -21.4778 2.00000 35 -20.8402 2.00000 36 -20.7523 2.00000 37 -20.6954 2.00000 38 -20.6497 2.00000 39 -20.5143 2.00000 40 -20.4954 2.00000 41 -14.8315 2.00000 42 -14.6670 2.00000 43 -13.9541 2.00000 44 -13.8920 2.00000 45 -13.7943 2.00000 46 -13.7714 2.00000 47 -13.3901 2.00000 48 -13.2776 2.00000 49 -13.1160 2.00000 50 -13.1148 2.00000 51 -12.8306 2.00000 52 -12.8101 2.00000 53 -12.5730 2.00000 54 -12.5144 2.00000 55 -11.9554 2.00000 56 -11.9450 2.00000 57 -11.6291 2.00000 58 -11.5542 2.00000 59 -11.5455 2.00000 60 -11.3084 2.00000 61 -11.1809 2.00000 62 -11.1510 2.00000 63 -11.1255 2.00000 64 -11.0550 2.00000 65 -10.8983 2.00000 66 -10.8895 2.00000 67 -10.7954 2.00000 68 -10.6827 2.00000 69 -10.5085 2.00000 70 -10.5073 2.00000 71 -10.3155 2.00000 72 -10.2902 2.00000 73 -10.2412 2.00000 74 -10.2103 2.00000 75 -10.1752 2.00000 76 -10.1198 2.00000 77 -10.0732 2.00000 78 -9.9910 2.00000 79 -9.8413 2.00000 80 -9.7672 2.00000 81 -9.7671 2.00000 82 -9.6591 2.00000 83 -9.4949 2.00000 84 -9.4582 2.00000 85 -9.1036 2.00000 86 -9.0351 2.00000 87 -8.8169 2.00000 88 -8.6970 2.00000 89 -8.6150 2.00000 90 -8.5531 2.00000 91 -8.4637 2.00000 92 -8.3866 2.00000 93 -8.3694 2.00000 94 -8.3363 2.00000 95 -8.2768 2.00000 96 -8.2437 2.00000 97 -8.1790 2.00000 98 -8.1362 2.00000 99 -8.1208 2.00000 100 -8.0659 2.00000 101 -8.0490 2.00000 102 -8.0080 2.00000 103 -7.9976 2.00000 104 -7.9740 2.00000 105 -7.8940 2.00000 106 -7.8133 2.00000 107 -7.7972 2.00000 108 -7.7241 2.00000 109 -7.6948 2.00000 110 -7.6607 2.00000 111 -7.6140 2.00000 112 -7.5998 2.00000 113 -7.5454 2.00000 114 -7.5345 2.00000 115 -7.4699 2.00000 116 -7.4480 2.00000 117 -7.0533 2.00000 118 -7.0263 2.00000 119 -6.8787 2.00000 120 -6.8126 2.00000 121 -6.7764 2.00000 122 -6.7544 2.00000 123 -6.6635 2.00000 124 -6.6250 2.00000 125 -6.4795 2.00000 126 -6.4414 2.00000 127 -6.3694 2.00000 128 -6.3378 2.00000 129 -6.2465 2.00000 130 -6.2237 2.00000 131 -6.1329 2.00000 132 -6.1111 2.00000 133 -5.5122 2.00000 134 -5.4704 2.00000 135 -5.3245 2.00000 136 -5.2555 2.00000 137 -5.1855 2.00000 138 -5.1442 2.00000 139 -4.9836 2.00000 140 -4.8812 2.00000 141 -4.7433 2.00000 142 -4.7257 2.00000 143 -4.5802 2.00000 144 -4.5770 2.00000 145 -4.4455 2.00000 146 -4.4399 2.00000 147 -4.2688 2.00000 148 -4.2537 2.00000 149 -4.1740 2.00000 150 -4.1099 2.00000 151 -4.0620 2.00000 152 -4.0423 2.00000 153 -3.7396 2.00000 154 -3.6959 2.00000 155 -2.7513 2.00000 156 -2.7374 2.00000 157 -2.6306 2.00000 158 -2.5769 2.00000 159 -2.4173 2.00000 160 -2.4069 2.00000 161 -0.9077 0.00000 162 -0.0861 0.00000 163 0.5655 0.00000 164 0.6784 0.00000 165 0.9719 0.00000 166 1.4319 0.00000 167 1.6547 0.00000 168 1.7530 0.00000 169 1.9397 0.00000 170 2.1786 0.00000 171 2.2485 0.00000 172 2.4176 0.00000 173 2.5593 0.00000 174 2.6098 0.00000 175 2.6349 0.00000 176 2.7229 0.00000 177 2.8781 0.00000 178 2.9869 0.00000 179 3.0838 0.00000 180 3.1356 0.00000 181 3.1617 0.00000 182 3.2065 0.00000 183 3.3709 0.00000 184 3.4230 0.00000 185 3.4455 0.00000 186 3.5885 0.00000 187 3.6102 0.00000 188 3.6468 0.00000 189 3.7721 0.00000 190 3.9005 0.00000 191 4.0947 0.00000 192 4.1598 0.00000 193 4.2439 0.00000 194 4.3153 0.00000 195 4.3399 0.00000 196 4.4626 0.00000 197 4.4907 0.00000 198 4.5220 0.00000 199 4.6162 0.00000 200 4.6897 0.00000 201 4.7167 0.00000 202 4.8688 0.00000 203 4.9233 0.00000 204 5.0012 0.00000 205 5.0142 0.00000 206 5.1819 0.00000 207 5.2030 0.00000 208 5.2497 0.00000 209 5.2783 0.00000 210 5.3300 0.00000 211 5.3510 0.00000 212 5.4032 0.00000 213 5.5207 0.00000 214 5.6144 0.00000 215 5.6614 0.00000 216 5.6755 0.00000 217 5.7578 0.00000 218 5.8019 0.00000 219 5.8233 0.00000 220 5.8802 0.00000 221 5.9305 0.00000 222 5.9378 0.00000 223 5.9925 0.00000 224 6.0534 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5605 2.00000 2 -28.5605 2.00000 3 -26.1295 2.00000 4 -26.1295 2.00000 5 -25.6858 2.00000 6 -25.6858 2.00000 7 -25.5740 2.00000 8 -25.5740 2.00000 9 -25.2784 2.00000 10 -25.2784 2.00000 11 -25.1490 2.00000 12 -25.1490 2.00000 13 -24.9559 2.00000 14 -24.9559 2.00000 15 -24.6655 2.00000 16 -24.6655 2.00000 17 -24.4079 2.00000 18 -24.4079 2.00000 19 -24.3830 2.00000 20 -24.3830 2.00000 21 -24.1209 2.00000 22 -24.1209 2.00000 23 -23.2894 2.00000 24 -23.2894 2.00000 25 -23.1964 2.00000 26 -23.1964 2.00000 27 -22.3056 2.00000 28 -22.3056 2.00000 29 -22.0076 2.00000 30 -22.0076 2.00000 31 -21.6156 2.00000 32 -21.6156 2.00000 33 -21.5432 2.00000 34 -21.5432 2.00000 35 -20.7985 2.00000 36 -20.7985 2.00000 37 -20.6634 2.00000 38 -20.6634 2.00000 39 -20.5008 2.00000 40 -20.5008 2.00000 41 -14.7287 2.00000 42 -14.7287 2.00000 43 -13.8582 2.00000 44 -13.8582 2.00000 45 -13.6617 2.00000 46 -13.6617 2.00000 47 -13.5045 2.00000 48 -13.5045 2.00000 49 -12.9210 2.00000 50 -12.9210 2.00000 51 -12.8087 2.00000 52 -12.8087 2.00000 53 -12.6833 2.00000 54 -12.6833 2.00000 55 -11.9023 2.00000 56 -11.9023 2.00000 57 -11.7247 2.00000 58 -11.7247 2.00000 59 -11.4938 2.00000 60 -11.4938 2.00000 61 -11.1686 2.00000 62 -11.1686 2.00000 63 -11.0906 2.00000 64 -11.0906 2.00000 65 -10.8750 2.00000 66 -10.8750 2.00000 67 -10.7970 2.00000 68 -10.7970 2.00000 69 -10.5246 2.00000 70 -10.5246 2.00000 71 -10.3664 2.00000 72 -10.3664 2.00000 73 -10.2549 2.00000 74 -10.2549 2.00000 75 -10.1542 2.00000 76 -10.1542 2.00000 77 -9.8602 2.00000 78 -9.8602 2.00000 79 -9.8436 2.00000 80 -9.8436 2.00000 81 -9.8079 2.00000 82 -9.8079 2.00000 83 -9.4071 2.00000 84 -9.4071 2.00000 85 -9.1352 2.00000 86 -9.1352 2.00000 87 -8.7013 2.00000 88 -8.7013 2.00000 89 -8.5499 2.00000 90 -8.5499 2.00000 91 -8.4408 2.00000 92 -8.4408 2.00000 93 -8.3596 2.00000 94 -8.3596 2.00000 95 -8.2793 2.00000 96 -8.2793 2.00000 97 -8.1498 2.00000 98 -8.1498 2.00000 99 -8.0234 2.00000 100 -8.0234 2.00000 101 -8.0127 2.00000 102 -8.0127 2.00000 103 -7.9171 2.00000 104 -7.9171 2.00000 105 -7.8622 2.00000 106 -7.8622 2.00000 107 -7.7900 2.00000 108 -7.7900 2.00000 109 -7.7322 2.00000 110 -7.7322 2.00000 111 -7.5797 2.00000 112 -7.5797 2.00000 113 -7.5352 2.00000 114 -7.5352 2.00000 115 -7.4219 2.00000 116 -7.4219 2.00000 117 -7.0918 2.00000 118 -7.0918 2.00000 119 -6.8978 2.00000 120 -6.8978 2.00000 121 -6.7520 2.00000 122 -6.7520 2.00000 123 -6.6301 2.00000 124 -6.6301 2.00000 125 -6.4073 2.00000 126 -6.4073 2.00000 127 -6.3271 2.00000 128 -6.3271 2.00000 129 -6.2479 2.00000 130 -6.2479 2.00000 131 -6.0562 2.00000 132 -6.0562 2.00000 133 -5.4488 2.00000 134 -5.4488 2.00000 135 -5.2989 2.00000 136 -5.2989 2.00000 137 -5.1995 2.00000 138 -5.1995 2.00000 139 -4.9462 2.00000 140 -4.9462 2.00000 141 -4.6829 2.00000 142 -4.6829 2.00000 143 -4.5858 2.00000 144 -4.5858 2.00000 145 -4.4025 2.00000 146 -4.4025 2.00000 147 -4.2636 2.00000 148 -4.2636 2.00000 149 -4.1430 2.00000 150 -4.1430 2.00000 151 -4.0911 2.00000 152 -4.0911 2.00000 153 -3.7268 2.00000 154 -3.7268 2.00000 155 -2.7435 2.00000 156 -2.7435 2.00000 157 -2.6053 2.00000 158 -2.6053 2.00000 159 -2.4136 2.00000 160 -2.4136 2.00000 161 -0.8301 0.00000 162 -0.8301 0.00000 163 0.6307 0.00000 164 0.6307 0.00000 165 1.5091 0.00000 166 1.5091 0.00000 167 1.6967 0.00000 168 1.6967 0.00000 169 2.0575 0.00000 170 2.0575 0.00000 171 2.3382 0.00000 172 2.3382 0.00000 173 2.6509 0.00000 174 2.6509 0.00000 175 2.6918 0.00000 176 2.6918 0.00000 177 2.8951 0.00000 178 2.8951 0.00000 179 3.0397 0.00000 180 3.0397 0.00000 181 3.1364 0.00000 182 3.1364 0.00000 183 3.3518 0.00000 184 3.3518 0.00000 185 3.4869 0.00000 186 3.4869 0.00000 187 3.6263 0.00000 188 3.6263 0.00000 189 3.8488 0.00000 190 3.8488 0.00000 191 4.0078 0.00000 192 4.0078 0.00000 193 4.3437 0.00000 194 4.3437 0.00000 195 4.4047 0.00000 196 4.4047 0.00000 197 4.4873 0.00000 198 4.4873 0.00000 199 4.6223 0.00000 200 4.6223 0.00000 201 4.8161 0.00000 202 4.8161 0.00000 203 4.9401 0.00000 204 4.9401 0.00000 205 5.0134 0.00000 206 5.0134 0.00000 207 5.2204 0.00000 208 5.2204 0.00000 209 5.3761 0.00000 210 5.3761 0.00000 211 5.4636 0.00000 212 5.4636 0.00000 213 5.4975 0.00000 214 5.4975 0.00000 215 5.6547 0.00000 216 5.6547 0.00000 217 5.7718 0.00000 218 5.7718 0.00000 219 5.9411 0.00000 220 5.9411 0.00000 221 6.0004 0.00000 222 6.0004 0.00000 223 6.0696 0.00000 224 6.0696 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5591 2.00000 2 -28.5577 2.00000 3 -26.1290 2.00000 4 -26.1267 2.00000 5 -25.6872 2.00000 6 -25.6690 2.00000 7 -25.6031 2.00000 8 -25.5777 2.00000 9 -25.2697 2.00000 10 -25.2583 2.00000 11 -25.1878 2.00000 12 -25.1487 2.00000 13 -24.9586 2.00000 14 -24.9517 2.00000 15 -24.7308 2.00000 16 -24.7091 2.00000 17 -24.4819 2.00000 18 -24.4578 2.00000 19 -24.2591 2.00000 20 -24.2486 2.00000 21 -24.1182 2.00000 22 -24.1098 2.00000 23 -23.2949 2.00000 24 -23.2838 2.00000 25 -23.1983 2.00000 26 -23.1960 2.00000 27 -22.3073 2.00000 28 -22.2991 2.00000 29 -22.0430 2.00000 30 -22.0231 2.00000 31 -21.6754 2.00000 32 -21.5716 2.00000 33 -21.5086 2.00000 34 -21.4817 2.00000 35 -20.8773 2.00000 36 -20.7630 2.00000 37 -20.6754 2.00000 38 -20.6343 2.00000 39 -20.5232 2.00000 40 -20.4875 2.00000 41 -14.7762 2.00000 42 -14.7571 2.00000 43 -13.8777 2.00000 44 -13.8698 2.00000 45 -13.7559 2.00000 46 -13.7294 2.00000 47 -13.4439 2.00000 48 -13.4189 2.00000 49 -13.1244 2.00000 50 -13.0877 2.00000 51 -12.8437 2.00000 52 -12.8224 2.00000 53 -12.5693 2.00000 54 -12.5252 2.00000 55 -11.8837 2.00000 56 -11.7847 2.00000 57 -11.7186 2.00000 58 -11.6835 2.00000 59 -11.4810 2.00000 60 -11.3244 2.00000 61 -11.2056 2.00000 62 -11.1287 2.00000 63 -11.1102 2.00000 64 -11.0799 2.00000 65 -10.8834 2.00000 66 -10.8677 2.00000 67 -10.8245 2.00000 68 -10.7142 2.00000 69 -10.5664 2.00000 70 -10.3910 2.00000 71 -10.3521 2.00000 72 -10.2412 2.00000 73 -10.2154 2.00000 74 -10.1972 2.00000 75 -10.1740 2.00000 76 -10.1641 2.00000 77 -10.0190 2.00000 78 -9.9961 2.00000 79 -9.8411 2.00000 80 -9.7831 2.00000 81 -9.7530 2.00000 82 -9.7494 2.00000 83 -9.4762 2.00000 84 -9.3870 2.00000 85 -9.2139 2.00000 86 -9.0475 2.00000 87 -8.7453 2.00000 88 -8.7376 2.00000 89 -8.6428 2.00000 90 -8.5904 2.00000 91 -8.4371 2.00000 92 -8.4151 2.00000 93 -8.3459 2.00000 94 -8.3428 2.00000 95 -8.2594 2.00000 96 -8.2527 2.00000 97 -8.1702 2.00000 98 -8.1554 2.00000 99 -8.1147 2.00000 100 -8.1051 2.00000 101 -8.0895 2.00000 102 -7.9893 2.00000 103 -7.9872 2.00000 104 -7.8750 2.00000 105 -7.8597 2.00000 106 -7.8109 2.00000 107 -7.7959 2.00000 108 -7.7146 2.00000 109 -7.7021 2.00000 110 -7.6602 2.00000 111 -7.6257 2.00000 112 -7.6161 2.00000 113 -7.5578 2.00000 114 -7.5189 2.00000 115 -7.4436 2.00000 116 -7.3176 2.00000 117 -7.1181 2.00000 118 -7.0227 2.00000 119 -6.9942 2.00000 120 -6.8270 2.00000 121 -6.7798 2.00000 122 -6.7648 2.00000 123 -6.6694 2.00000 124 -6.5366 2.00000 125 -6.4755 2.00000 126 -6.4213 2.00000 127 -6.3958 2.00000 128 -6.3883 2.00000 129 -6.2419 2.00000 130 -6.2246 2.00000 131 -6.1218 2.00000 132 -6.1119 2.00000 133 -5.5430 2.00000 134 -5.4484 2.00000 135 -5.3288 2.00000 136 -5.2358 2.00000 137 -5.1710 2.00000 138 -5.1628 2.00000 139 -4.9950 2.00000 140 -4.8914 2.00000 141 -4.7146 2.00000 142 -4.7098 2.00000 143 -4.6084 2.00000 144 -4.5941 2.00000 145 -4.5201 2.00000 146 -4.3737 2.00000 147 -4.2342 2.00000 148 -4.2197 2.00000 149 -4.1566 2.00000 150 -4.1562 2.00000 151 -4.1212 2.00000 152 -4.0077 2.00000 153 -3.7362 2.00000 154 -3.6955 2.00000 155 -2.7453 2.00000 156 -2.7430 2.00000 157 -2.6489 2.00000 158 -2.5552 2.00000 159 -2.4280 2.00000 160 -2.3923 2.00000 161 -0.5396 0.00000 162 -0.4982 0.00000 163 0.4394 0.00000 164 0.5782 0.00000 165 1.1369 0.00000 166 1.1916 0.00000 167 1.7855 0.00000 168 1.9497 0.00000 169 2.0865 0.00000 170 2.1506 0.00000 171 2.2568 0.00000 172 2.4177 0.00000 173 2.5481 0.00000 174 2.5870 0.00000 175 2.7816 0.00000 176 2.8090 0.00000 177 2.9186 0.00000 178 2.9763 0.00000 179 3.1023 0.00000 180 3.1500 0.00000 181 3.2001 0.00000 182 3.2312 0.00000 183 3.3926 0.00000 184 3.4033 0.00000 185 3.4701 0.00000 186 3.6017 0.00000 187 3.6043 0.00000 188 3.6880 0.00000 189 3.7372 0.00000 190 3.7871 0.00000 191 3.9770 0.00000 192 4.0382 0.00000 193 4.1749 0.00000 194 4.2194 0.00000 195 4.3176 0.00000 196 4.4195 0.00000 197 4.5596 0.00000 198 4.5763 0.00000 199 4.7045 0.00000 200 4.7204 0.00000 201 4.8299 0.00000 202 4.8415 0.00000 203 4.8730 0.00000 204 4.9058 0.00000 205 4.9840 0.00000 206 5.0949 0.00000 207 5.1076 0.00000 208 5.1759 0.00000 209 5.2649 0.00000 210 5.3751 0.00000 211 5.4167 0.00000 212 5.4588 0.00000 213 5.5472 0.00000 214 5.5553 0.00000 215 5.6035 0.00000 216 5.6054 0.00000 217 5.6767 0.00000 218 5.7347 0.00000 219 5.7721 0.00000 220 5.8215 0.00000 221 5.8227 0.00000 222 5.9154 0.00000 223 5.9362 0.00000 224 6.0087 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 -0.000 0.002 -0.002 -0.000 0.005 -0.005 9.686 30.976 -0.000 0.009 -0.008 0.000 0.018 -0.017 -0.000 -0.000 6.910 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.009 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.911 -0.001 0.002 10.347 -0.000 0.000 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.005 0.018 -0.001 10.347 0.002 -0.002 14.570 0.003 -0.005 -0.017 -0.001 0.002 10.347 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.000 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.007 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.001 -0.035 0.027 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.022 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.035 0.001 0.007 0.099 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.027 -0.002 0.002 -0.013 0.114 -0.000 0.002 -0.013 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.022 0.001 -0.006 0.013 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288164 Edisp (eV): -5.45049 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81872.67133 82364.63569-88962.82241 -377.82563 223.50095 514.67556 Hartree 86608.77140 86985.65035-81099.10228 -243.29299 86.58366 308.86980 E(xc) -1471.51436 -1470.87504 -1474.04881 -0.62826 0.64748 1.51630 Local ************************165698.74837 607.68996 -266.82746 -788.59073 n-local -842.04199 -835.32735 -859.71055 -1.84682 -2.87557 1.49724 augment 207.59397 208.28966 219.90939 0.76830 -2.94099 -2.02678 Kinetic 6078.90627 6077.79479 6269.48199 13.46829 -38.42388 -35.01118 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81784 -6.84101 -5.90429 0.13636 -0.13738 0.05722 ------------------------------------------------------------------------------------- Total 5.70794 3.59535 -0.70995 -1.53078 -0.47318 0.98743 in kB 4.92711 3.10352 -0.61283 -1.32137 -0.40845 0.85235 external pressure = 2.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.488E+01 -.186E+01 0.152E+03 -.395E+01 0.184E+01 -.153E+03 -.970E+00 -.442E-02 0.119E+01 0.368E-03 -.513E-04 -.151E-02 0.488E+01 -.186E+01 0.152E+03 -.395E+01 0.184E+01 -.153E+03 -.970E+00 -.442E-02 0.119E+01 0.368E-03 -.513E-04 -.151E-02 -.573E+01 0.192E+01 -.290E+03 0.555E+01 -.240E+01 0.289E+03 0.212E+00 0.451E+00 0.109E+01 -.519E-05 0.345E-04 0.144E-02 -.573E+01 0.192E+01 -.290E+03 0.555E+01 -.240E+01 0.289E+03 0.212E+00 0.451E+00 0.109E+01 -.519E-05 0.345E-04 0.144E-02 -.236E+01 -.115E+01 -.298E+03 0.199E+01 0.291E+01 0.292E+03 0.389E+00 -.180E+01 0.590E+01 -.507E-05 -.178E-02 0.295E-02 -.386E+01 0.383E+01 0.994E+03 0.213E+01 -.468E+01 -.998E+03 0.170E+01 0.843E+00 0.423E+01 -.710E-05 0.336E-02 -.524E-02 -.236E+01 -.115E+01 -.298E+03 0.199E+01 0.291E+01 0.292E+03 0.389E+00 -.180E+01 0.590E+01 -.507E-05 -.178E-02 0.295E-02 -.386E+01 0.383E+01 0.994E+03 0.213E+01 -.468E+01 -.998E+03 0.170E+01 0.843E+00 0.423E+01 -.710E-05 0.336E-02 -.524E-02 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.219E+03 -.361E+02 0.227E+02 0.725E+01 -.141E-02 0.173E-02 0.417E-02 0.209E+03 -.114E+03 0.123E+04 -.244E+03 0.136E+03 -.126E+04 0.354E+02 -.222E+02 0.273E+02 -.116E-02 -.167E-02 -.818E-02 -.190E+03 0.122E+03 -.226E+03 0.226E+03 -.145E+03 0.219E+03 -.361E+02 0.227E+02 0.725E+01 -.141E-02 0.173E-02 0.417E-02 0.209E+03 -.114E+03 0.123E+04 -.244E+03 0.136E+03 -.126E+04 0.354E+02 -.222E+02 0.273E+02 -.116E-02 -.167E-02 -.818E-02 0.100E+02 -.823E+02 -.882E+03 -.108E+02 0.923E+02 0.913E+03 0.776E+00 -.999E+01 -.304E+02 -.564E-04 0.372E-03 0.330E-02 -.274E+02 0.235E+03 0.122E+04 0.328E+02 -.277E+03 -.125E+04 -.544E+01 0.417E+02 0.266E+02 0.191E-02 -.686E-03 -.298E-02 0.100E+02 -.823E+02 -.882E+03 -.108E+02 0.923E+02 0.913E+03 0.776E+00 -.999E+01 -.304E+02 -.564E-04 0.372E-03 0.330E-02 -.274E+02 0.235E+03 0.122E+04 0.328E+02 -.277E+03 -.125E+04 -.544E+01 0.417E+02 0.266E+02 0.191E-02 -.686E-03 -.298E-02 -.206E+02 -.212E+03 0.698E+01 0.248E+02 0.254E+03 -.361E+02 -.426E+01 -.421E+02 0.291E+02 -.356E-03 0.175E-02 0.242E-02 0.829E+02 0.744E+02 0.444E+03 -.922E+02 -.849E+02 -.412E+03 0.939E+01 0.105E+02 -.319E+02 0.231E-03 -.282E-02 -.321E-02 -.206E+02 -.212E+03 0.698E+01 0.248E+02 0.254E+03 -.361E+02 -.426E+01 -.421E+02 0.291E+02 -.356E-03 0.175E-02 0.242E-02 0.829E+02 0.744E+02 0.444E+03 -.922E+02 -.849E+02 -.412E+03 0.939E+01 0.105E+02 -.319E+02 0.231E-03 -.282E-02 -.321E-02 0.172E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.347E+02 0.251E+02 0.130E+02 0.188E-02 0.238E-02 0.288E-02 -.226E+03 -.122E+03 0.104E+04 0.260E+03 0.144E+03 -.105E+04 -.334E+02 -.225E+02 0.777E+01 0.699E-03 0.181E-02 -.587E-02 0.172E+03 0.135E+03 -.186E+03 -.206E+03 -.160E+03 0.173E+03 0.347E+02 0.251E+02 0.130E+02 0.188E-02 0.238E-02 0.288E-02 -.226E+03 -.122E+03 0.104E+04 0.260E+03 0.144E+03 -.105E+04 -.334E+02 -.225E+02 0.777E+01 0.699E-03 0.181E-02 -.587E-02 -.330E+01 -.180E+02 0.182E+03 -.124E+02 0.734E+01 -.216E+03 0.157E+02 0.106E+02 0.331E+02 -.174E-02 -.226E-02 -.121E-02 0.189E+02 0.172E+02 0.648E+03 -.194E+02 -.166E+02 -.617E+03 0.401E+00 -.465E+00 -.312E+02 0.468E-03 0.554E-02 -.371E-02 -.330E+01 -.180E+02 0.182E+03 -.124E+02 0.734E+01 -.216E+03 0.157E+02 0.106E+02 0.331E+02 -.174E-02 -.226E-02 -.121E-02 0.189E+02 0.172E+02 0.648E+03 -.194E+02 -.166E+02 -.617E+03 0.401E+00 -.465E+00 -.312E+02 0.468E-03 0.554E-02 -.371E-02 -.272E+02 0.608E+02 0.120E+03 0.555E+02 -.854E+02 -.101E+03 -.284E+02 0.246E+02 -.192E+02 -.480E-03 0.358E-03 -.509E-02 0.527E+02 -.476E+02 0.788E+03 -.797E+02 0.581E+02 -.782E+03 0.270E+02 -.105E+02 -.598E+01 -.166E-03 -.882E-03 -.607E-02 -.272E+02 0.608E+02 0.120E+03 0.555E+02 -.854E+02 -.101E+03 -.284E+02 0.246E+02 -.192E+02 -.480E-03 0.358E-03 -.509E-02 0.527E+02 -.476E+02 0.788E+03 -.797E+02 0.581E+02 -.782E+03 0.270E+02 -.105E+02 -.598E+01 -.166E-03 -.882E-03 -.607E-02 0.535E+02 -.278E+02 0.178E+03 -.762E+02 0.401E+02 -.150E+03 0.227E+02 -.123E+02 -.281E+02 -.118E-02 0.109E-02 -.303E-02 -.487E+02 -.193E+02 0.493E+03 0.353E+02 0.724E+01 -.464E+03 0.134E+02 0.121E+02 -.286E+02 0.174E-02 0.135E-02 -.323E-02 0.535E+02 -.278E+02 0.178E+03 -.762E+02 0.401E+02 -.150E+03 0.227E+02 -.123E+02 -.281E+02 -.118E-02 0.109E-02 -.303E-02 -.487E+02 -.193E+02 0.493E+03 0.353E+02 0.724E+01 -.464E+03 0.134E+02 0.121E+02 -.286E+02 0.174E-02 0.135E-02 -.323E-02 -.614E+01 0.695E+00 -.815E+03 -.109E+02 0.232E+01 0.843E+03 0.170E+02 -.302E+01 -.284E+02 -.463E-03 -.128E-02 0.466E-02 0.493E+02 -.101E+02 -.110E+04 -.679E+02 0.253E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.311E-02 -.139E-02 0.492E-02 -.614E+01 0.695E+00 -.815E+03 -.109E+02 0.232E+01 0.843E+03 0.170E+02 -.302E+01 -.284E+02 -.463E-03 -.128E-02 0.466E-02 0.493E+02 -.101E+02 -.110E+04 -.679E+02 0.253E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.311E-02 -.139E-02 0.492E-02 -.168E+01 -.294E+01 -.738E+03 0.189E+02 0.648E+01 0.765E+03 -.172E+02 -.351E+01 -.271E+02 -.405E-03 0.128E-02 0.201E-02 -.365E+02 0.105E+02 -.110E+04 0.563E+02 0.101E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 0.105E-02 0.532E-03 0.243E-02 -.168E+01 -.294E+01 -.738E+03 0.189E+02 0.648E+01 0.765E+03 -.172E+02 -.351E+01 -.271E+02 -.405E-03 0.128E-02 0.201E-02 -.365E+02 0.105E+02 -.110E+04 0.563E+02 0.101E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 0.105E-02 0.532E-03 0.243E-02 -.577E+02 -.585E+00 -.114E+04 0.968E+02 -.122E+02 0.113E+04 -.391E+02 0.128E+02 0.108E+02 0.411E-03 0.131E-02 0.289E-02 0.693E+01 -.786E+01 -.413E+03 -.563E+01 0.205E+02 0.440E+03 -.130E+01 -.126E+02 -.269E+02 -.542E-03 0.953E-03 0.292E-02 -.577E+02 -.585E+00 -.114E+04 0.968E+02 -.122E+02 0.113E+04 -.391E+02 0.128E+02 0.108E+02 0.411E-03 0.131E-02 0.289E-02 0.693E+01 -.786E+01 -.413E+03 -.563E+01 0.205E+02 0.440E+03 -.130E+01 -.126E+02 -.269E+02 -.542E-03 0.953E-03 0.292E-02 0.721E+01 -.613E+02 -.189E+02 -.885E+01 0.683E+02 0.232E+02 0.167E+01 -.704E+01 -.430E+01 0.496E-04 -.110E-03 -.595E-04 -.551E+01 0.259E+02 0.174E+03 0.809E+01 -.305E+02 -.179E+03 -.251E+01 0.448E+01 0.440E+01 0.215E-03 -.174E-03 -.129E-02 0.721E+01 -.613E+02 -.189E+02 -.885E+01 0.683E+02 0.232E+02 0.167E+01 -.704E+01 -.430E+01 0.496E-04 -.110E-03 -.595E-04 -.551E+01 0.259E+02 0.174E+03 0.809E+01 -.305E+02 -.179E+03 -.251E+01 0.448E+01 0.440E+01 0.215E-03 -.174E-03 -.129E-02 -.476E+02 0.244E+02 -.974E+01 0.537E+02 -.285E+02 0.134E+02 -.606E+01 0.412E+01 -.359E+01 -.224E-03 -.667E-04 -.406E-03 0.215E+02 -.105E+02 0.173E+03 -.251E+02 0.138E+02 -.177E+03 0.352E+01 -.334E+01 0.418E+01 0.200E-03 -.227E-04 -.447E-03 -.476E+02 0.244E+02 -.974E+01 0.537E+02 -.285E+02 0.134E+02 -.606E+01 0.412E+01 -.359E+01 -.224E-03 -.667E-04 -.406E-03 0.215E+02 -.105E+02 0.173E+03 -.251E+02 0.138E+02 -.177E+03 0.352E+01 -.334E+01 0.418E+01 0.200E-03 -.227E-04 -.447E-03 0.558E+02 0.306E+02 0.879E+02 -.615E+02 -.329E+02 -.933E+02 0.571E+01 0.236E+01 0.536E+01 0.122E-03 -.269E-04 -.563E-03 -.355E+02 -.227E+02 0.109E+03 0.418E+02 0.266E+02 -.108E+03 -.628E+01 -.387E+01 -.116E+01 -.180E-03 0.516E-06 -.826E-03 0.558E+02 0.306E+02 0.879E+02 -.615E+02 -.329E+02 -.933E+02 0.571E+01 0.236E+01 0.536E+01 0.122E-03 -.269E-04 -.563E-03 -.355E+02 -.227E+02 0.109E+03 0.418E+02 0.266E+02 -.108E+03 -.628E+01 -.387E+01 -.116E+01 -.180E-03 0.516E-06 -.826E-03 0.166E+02 -.624E+02 0.141E+01 -.185E+02 0.703E+02 0.316E+00 0.186E+01 -.786E+01 -.168E+01 -.533E-04 0.265E-03 -.361E-03 -.139E+02 0.309E+02 0.193E+03 0.151E+02 -.370E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 -.719E-04 -.294E-03 -.102E-02 0.166E+02 -.624E+02 0.141E+01 -.185E+02 0.703E+02 0.316E+00 0.186E+01 -.786E+01 -.168E+01 -.533E-04 0.265E-03 -.361E-03 -.139E+02 0.309E+02 0.193E+03 0.151E+02 -.370E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 -.719E-04 -.294E-03 -.102E-02 -.727E+02 -.108E+02 0.643E+02 0.804E+02 0.112E+02 -.665E+02 -.775E+01 -.458E+00 0.213E+01 -.832E-04 0.152E-03 -.672E-03 0.223E+01 -.603E+01 0.157E+03 -.566E+01 0.660E+01 -.162E+03 0.340E+01 -.549E+00 0.469E+01 -.205E-03 0.179E-03 -.128E-02 -.727E+02 -.108E+02 0.643E+02 0.804E+02 0.112E+02 -.665E+02 -.775E+01 -.458E+00 0.213E+01 -.832E-04 0.152E-03 -.672E-03 0.223E+01 -.603E+01 0.157E+03 -.566E+01 0.660E+01 -.162E+03 0.340E+01 -.549E+00 0.469E+01 -.205E-03 0.179E-03 -.128E-02 0.268E+02 0.254E+02 0.784E+02 -.289E+02 -.294E+02 -.820E+02 0.206E+01 0.396E+01 0.363E+01 -.253E-04 0.111E-03 -.627E-03 -.600E+02 -.325E+02 0.115E+03 0.669E+02 0.362E+02 -.117E+03 -.688E+01 -.364E+01 0.197E+01 -.480E-04 -.263E-03 -.818E-03 0.268E+02 0.254E+02 0.784E+02 -.289E+02 -.294E+02 -.820E+02 0.206E+01 0.396E+01 0.363E+01 -.253E-04 0.111E-03 -.627E-03 -.600E+02 -.325E+02 0.115E+03 0.669E+02 0.362E+02 -.117E+03 -.688E+01 -.364E+01 0.197E+01 -.480E-04 -.263E-03 -.818E-03 0.651E+00 -.185E+02 -.520E+02 -.164E+01 0.226E+02 0.466E+02 0.101E+01 -.414E+01 0.539E+01 -.540E-04 0.550E-04 0.648E-03 0.231E+02 0.588E+02 -.136E+03 -.239E+02 -.657E+02 0.133E+03 0.768E+00 0.687E+01 0.329E+01 -.492E-04 0.455E-04 0.722E-03 0.651E+00 -.185E+02 -.520E+02 -.164E+01 0.226E+02 0.466E+02 0.101E+01 -.414E+01 0.539E+01 -.540E-04 0.550E-04 0.648E-03 0.231E+02 0.588E+02 -.136E+03 -.239E+02 -.657E+02 0.133E+03 0.768E+00 0.687E+01 0.329E+01 -.492E-04 0.455E-04 0.722E-03 -.487E+02 0.170E+02 -.110E+03 0.548E+02 -.212E+02 0.108E+03 -.607E+01 0.421E+01 0.161E+01 -.180E-03 0.208E-03 0.727E-03 -.451E+02 -.204E+02 -.148E+03 0.512E+02 0.228E+02 0.144E+03 -.609E+01 -.238E+01 0.317E+01 -.324E-03 -.156E-03 0.720E-03 -.487E+02 0.170E+02 -.110E+03 0.548E+02 -.212E+02 0.108E+03 -.607E+01 0.421E+01 0.161E+01 -.180E-03 0.208E-03 0.727E-03 -.451E+02 -.204E+02 -.148E+03 0.512E+02 0.228E+02 0.144E+03 -.609E+01 -.238E+01 0.317E+01 -.324E-03 -.156E-03 0.720E-03 0.482E+02 0.153E+02 -.102E+03 -.544E+02 -.194E+02 0.101E+03 0.619E+01 0.417E+01 0.133E+01 0.220E-03 0.180E-03 0.707E-03 0.490E+02 -.142E+02 -.147E+03 -.553E+02 0.162E+02 0.143E+03 0.628E+01 -.190E+01 0.350E+01 0.198E-03 0.543E-04 0.612E-03 0.482E+02 0.153E+02 -.102E+03 -.544E+02 -.194E+02 0.101E+03 0.619E+01 0.417E+01 0.133E+01 0.220E-03 0.180E-03 0.707E-03 0.490E+02 -.142E+02 -.147E+03 -.553E+02 0.162E+02 0.143E+03 0.628E+01 -.190E+01 0.350E+01 0.198E-03 0.543E-04 0.612E-03 -.372E+01 -.142E+02 -.362E+02 0.496E+01 0.181E+02 0.307E+02 -.125E+01 -.380E+01 0.558E+01 0.505E-05 -.651E-04 0.840E-03 -.156E+02 0.697E+02 -.166E+03 0.160E+02 -.775E+02 0.165E+03 -.407E+00 0.774E+01 0.144E+01 0.129E-03 -.150E-03 0.574E-03 -.372E+01 -.142E+02 -.362E+02 0.496E+01 0.181E+02 0.307E+02 -.125E+01 -.380E+01 0.558E+01 0.505E-05 -.651E-04 0.840E-03 -.156E+02 0.697E+02 -.166E+03 0.160E+02 -.775E+02 0.165E+03 -.407E+00 0.774E+01 0.144E+01 0.129E-03 -.150E-03 0.574E-03 0.248E+02 -.732E+02 -.185E+03 -.277E+02 0.809E+02 0.184E+03 0.294E+01 -.769E+01 0.997E+00 0.719E-04 -.208E-03 0.538E-03 0.402E+02 0.971E+01 -.856E+00 -.469E+02 -.112E+02 -.356E+01 0.665E+01 0.141E+01 0.439E+01 0.665E-04 -.611E-04 0.549E-03 0.248E+02 -.732E+02 -.185E+03 -.277E+02 0.809E+02 0.184E+03 0.294E+01 -.769E+01 0.997E+00 0.719E-04 -.208E-03 0.538E-03 0.402E+02 0.971E+01 -.856E+00 -.469E+02 -.112E+02 -.356E+01 0.665E+01 0.141E+01 0.439E+01 0.665E-04 -.611E-04 0.549E-03 0.544E+02 0.373E+02 -.239E+03 -.598E+02 -.416E+02 0.244E+03 0.547E+01 0.423E+01 -.484E+01 -.107E-03 0.172E-03 0.522E-03 -.327E+02 0.172E+02 -.851E+01 0.389E+02 -.196E+02 0.450E+01 -.629E+01 0.236E+01 0.397E+01 0.240E-04 -.490E-04 0.423E-03 0.544E+02 0.373E+02 -.239E+03 -.598E+02 -.416E+02 0.244E+03 0.547E+01 0.423E+01 -.484E+01 -.107E-03 0.172E-03 0.522E-03 -.327E+02 0.172E+02 -.851E+01 0.389E+02 -.196E+02 0.450E+01 -.629E+01 0.236E+01 0.397E+01 0.240E-04 -.490E-04 0.423E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.200E+02 0.194E+03 0.945E-12 -.323E-12 0.162E-11 0.162E+02 -.200E+02 -.194E+03 -.525E-02 0.216E-01 -.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02692 -0.18601 15.16516 -0.014960 -0.012060 0.049729 3.57831 4.76428 15.16516 -0.014960 -0.012060 0.049729 6.73764 9.19301 21.22893 0.009632 -0.031914 -0.033583 3.13240 4.24271 21.22893 0.009632 -0.031914 -0.033583 3.16265 8.16721 18.99915 0.025527 -0.042851 0.007223 4.13446 1.36150 12.86417 -0.021099 0.002117 -0.004101 6.76789 3.21691 18.99915 0.025527 -0.042851 0.007223 0.52923 6.31180 12.86417 -0.021099 0.002117 -0.004101 0.79413 2.39461 18.88576 -0.034186 0.025462 0.003434 6.65674 7.06689 12.23333 -0.047045 0.028734 -0.002557 4.39937 7.34490 18.88576 -0.034186 0.025462 0.003434 3.05151 2.11660 12.23333 -0.047045 0.028734 -0.002557 3.11383 8.66108 20.49417 -0.027889 -0.007781 0.003955 4.38727 0.05393 12.25371 0.013874 -0.045231 -0.069636 6.71906 3.71079 20.49417 -0.027889 -0.007781 0.003955 0.78203 5.00422 12.25371 0.013874 -0.045231 -0.069636 3.19518 9.35981 18.18355 -0.016455 0.013944 -0.002893 3.72862 1.07689 14.33876 0.019257 -0.022752 0.060721 6.80042 4.40952 18.18355 -0.016455 0.013944 -0.002893 0.12338 6.02718 14.33876 0.019257 -0.022752 0.060721 1.97943 7.30507 18.77615 0.027145 0.040305 -0.001350 5.38668 2.19453 12.90759 0.003123 0.040501 0.001349 5.58467 2.35477 18.77615 0.027145 0.040305 -0.001350 1.78145 7.14482 12.90759 0.003123 0.040501 0.001349 1.26652 0.61600 16.63823 -0.015796 -0.048973 -0.006611 5.73589 8.68263 14.05766 -0.016566 0.044833 0.071748 4.87175 5.56630 16.63823 -0.015796 -0.048973 -0.006611 2.13065 3.73234 14.05766 -0.016566 0.044833 0.071748 1.90585 4.94099 16.50233 -0.019394 0.002344 -0.030708 5.05993 4.66178 13.86513 0.017980 -0.005688 -0.015044 5.51109 -0.00931 16.50233 -0.019394 0.002344 -0.030708 1.45470 9.61207 13.86513 0.017980 -0.005688 -0.015044 0.71361 7.84055 16.00577 -0.013724 -0.011054 -0.003099 6.95644 1.89933 14.84676 0.028377 0.027122 -0.001627 4.31884 2.89026 16.00577 -0.013724 -0.011054 -0.003099 3.35121 6.84963 14.84676 0.028377 0.027122 -0.001627 1.11439 0.60454 20.77795 0.001901 -0.019148 -0.031885 1.02210 7.81690 21.91332 -0.009773 -0.000737 0.023481 4.71962 5.55483 20.77795 0.001901 -0.019148 -0.031885 4.62733 2.86661 21.91332 -0.009773 -0.000737 0.023481 1.54908 5.49185 20.55711 -0.020260 0.019552 -0.078755 1.62050 3.01330 22.01935 0.011202 0.003444 -0.005004 5.15431 0.54155 20.55711 -0.020260 0.019552 -0.078755 5.22574 7.96359 22.01935 0.011202 0.003444 -0.005004 2.85837 5.35837 23.04911 0.038541 0.014591 0.023228 3.22079 3.39851 19.39915 0.009097 0.033077 -0.011952 6.46360 0.40808 23.04911 0.038541 0.014591 0.023228 6.82602 8.34880 19.39915 0.009097 0.033077 -0.011952 1.08904 1.42199 17.15070 0.004612 0.011929 -0.002277 6.12100 8.01387 13.40020 0.082581 -0.099740 -0.089075 4.69428 6.37228 17.15070 0.004612 0.011929 -0.002277 2.51576 3.06357 13.40020 0.082581 -0.099740 -0.089075 1.99050 0.13679 17.09017 -0.046313 0.046979 0.024711 5.18098 9.22582 13.39052 0.013562 -0.041470 0.017750 5.59573 5.08709 17.09017 -0.046313 0.046979 0.024711 1.57574 4.27552 13.39052 0.013562 -0.041470 0.017750 1.20987 4.67346 15.86128 -0.008631 0.039259 -0.024176 5.90696 5.16300 14.01294 0.037915 0.014246 0.000129 4.81510 9.62375 15.86128 -0.008631 0.039259 -0.024176 2.30172 0.21271 14.01294 0.037915 0.014246 0.000129 1.67476 5.87331 16.69031 0.011246 0.034098 0.022235 5.23744 3.86310 13.30132 -0.022714 -0.020767 -0.018838 5.27999 0.92301 16.69031 0.011246 0.034098 0.022235 1.63221 8.81339 13.30132 -0.022714 -0.020767 -0.018838 1.65926 7.89223 15.74072 -0.016211 0.008031 -0.009164 6.35198 2.00272 14.01047 -0.052182 0.018916 -0.021542 5.26449 2.94194 15.74072 -0.016211 0.008031 -0.009164 2.74675 6.95302 14.01047 -0.052182 0.018916 -0.021542 0.37434 7.12296 15.33110 -0.011239 -0.023932 -0.018815 0.58792 2.34438 14.59573 0.006256 0.025171 0.009430 3.97958 2.17267 15.33110 -0.011239 -0.023932 -0.018815 4.19316 7.29467 14.59573 0.006256 0.025171 0.009430 0.97187 1.21302 19.97887 0.011980 0.002710 0.003526 0.92927 6.92905 21.47597 -0.015823 -0.009706 0.005679 4.57710 6.16332 19.97887 0.011980 0.002710 0.003526 4.53451 1.97876 21.47597 -0.015823 -0.009706 0.005679 1.91024 0.05028 20.55376 0.007558 -0.004918 0.011930 1.85823 8.13641 21.46101 0.007436 0.015083 0.020189 5.51548 5.00057 20.55376 0.007558 -0.004918 0.011930 5.46347 3.18612 21.46101 0.007436 0.015083 0.020189 0.74114 4.94392 20.37061 0.021339 0.028069 0.028539 0.78009 3.25711 21.53824 -0.011624 0.029067 -0.022592 4.34637 -0.00638 20.37061 0.021339 0.028069 0.028539 4.38532 8.20741 21.53824 -0.011624 0.029067 -0.022592 1.72555 6.05536 19.73240 -0.003894 0.004453 0.058248 1.66682 2.04500 21.82652 0.018469 -0.022473 -0.007833 5.33079 1.10507 19.73240 -0.003894 0.004453 0.058248 5.27205 6.99530 21.82652 0.018469 -0.022473 -0.007833 2.49171 6.25784 22.93736 0.010498 0.001235 -0.009567 2.41809 3.22123 18.85996 -0.016948 -0.015915 0.000527 6.09695 1.30755 22.93736 0.010498 0.001235 -0.009567 6.02333 8.17152 18.85996 -0.016948 -0.015915 0.000527 -1.39585 -0.05878 23.60396 0.033057 -0.102099 0.075549 0.41116 8.04571 18.89407 -0.009440 0.013936 -0.000627 2.20939 4.89152 23.60396 0.033057 -0.102099 0.075549 4.01640 3.09541 18.89407 -0.009440 0.013936 -0.000627 ----------------------------------------------------------------------------------- total drift: -0.000851 -0.010896 0.004259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0270966513 eV energy without entropy= -505.0270966513 energy(sigma->0) = -505.02709665 d Force = 0.4860391E-02[ 0.357E-02, 0.615E-02] d Energy = 0.4837182E-02 0.232E-04 d Force =-0.5436983E+01[-0.543E+01,-0.544E+01] d Ewald =-0.5436985E+01 0.237E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004837 1 .order -0.004860 -0.006155 -0.003566 (g-gl).g = 0.242E-01 g.g = 0.294E-01 gl.gl = 0.270E-01 g(Force) = 0.294E-01 g(Stress)= 0.000E+00 ortho = 0.317E-04 gamma = 0.89877 trial = 0.20940 opt step = 0.49781 (harmonic = 0.49781) maximal distance =0.00901485 next E = -505.029575 (d E = -0.00732) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1946782E-02 (-0.1930569E+00) number of electron 319.9999984 magnetization augmentation part 24.2969235 magnetization free energy = -0.499574663052E+03 energy without entropy= -0.499574663052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4104371E-02 (-0.4610725E-02) number of electron 319.9999984 magnetization augmentation part 24.2970162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 0.9504 free energy = -0.499578767422E+03 energy without entropy= -0.499578767422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3794880E-03 (-0.1158818E-03) number of electron 319.9999984 magnetization augmentation part 24.2965805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 0.9243 1.7982 free energy = -0.499578387935E+03 energy without entropy= -0.499578387935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5780517E-04 (-0.7169702E-04) number of electron 319.9999984 magnetization augmentation part 24.2965770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.1099 1.0192 1.0192 free energy = -0.499578330129E+03 energy without entropy= -0.499578330129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5313748E-05 (-0.1432606E-04) number of electron 319.9999984 magnetization augmentation part 24.2965014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.3900 0.8763 1.0668 1.0668 free energy = -0.499578324816E+03 energy without entropy= -0.499578324816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 484( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1285007E-05 (-0.1625357E-05) number of electron 319.9999984 magnetization augmentation part 24.2965014 magnetization free energy = -0.499578326101E+03 energy without entropy= -0.499578326101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6301 2 -41.6301 3 -44.7274 4 -44.7274 5-100.0987 6 -96.4799 7-100.0987 8 -96.4799 9 -79.8524 10 -75.9828 11 -79.8524 12 -75.9828 13 -80.2115 14 -75.9881 15 -80.2115 16 -75.9881 17 -79.4256 18 -76.4417 19 -79.4256 20 -76.4417 21 -79.8142 22 -76.3385 23 -79.8142 24 -76.3385 25 -78.4779 26 -76.9144 27 -78.4779 28 -76.9144 29 -78.5085 30 -76.8908 31 -78.5085 32 -76.8908 33 -77.6196 34 -77.4265 35 -77.6196 36 -77.4265 37 -80.8014 38 -80.7177 39 -80.8014 40 -80.7177 41 -80.7194 42 -80.7119 43 -80.7194 44 -80.7119 45 -81.3977 46 -79.9570 47 -81.3977 48 -79.9570 49 -42.4829 50 -39.8450 51 -42.4829 52 -39.8450 53 -42.2120 54 -39.7545 55 -42.2120 56 -39.7545 57 -42.0195 58 -40.1907 59 -42.0195 60 -40.1907 61 -42.2691 62 -40.1850 63 -42.2691 64 -40.1850 65 -41.5822 66 -39.9446 67 -41.5822 68 -39.9446 69 -40.1503 70 -41.1230 71 -40.1503 72 -41.1230 73 -43.6739 74 -44.2195 75 -43.6739 76 -44.2195 77 -44.2147 78 -44.0445 79 -44.2147 80 -44.0445 81 -44.1836 82 -44.0831 83 -44.1836 84 -44.0831 85 -43.5747 86 -44.2422 87 -43.5747 88 -44.2422 89 -45.1444 90 -43.3994 91 -45.1444 92 -43.3994 93 -45.2435 94 -43.2491 95 -45.2435 96 -43.2491 E-fermi : -2.0871 XC(G=0): -4.1932 alpha+bet : -3.1374 Fermi energy: -2.0871035188 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5639 2.00000 2 -28.5452 2.00000 3 -26.1606 2.00000 4 -26.1379 2.00000 5 -25.7317 2.00000 6 -25.6481 2.00000 7 -25.5540 2.00000 8 -25.4949 2.00000 9 -25.4818 2.00000 10 -25.2576 2.00000 11 -25.1357 2.00000 12 -25.0948 2.00000 13 -24.9703 2.00000 14 -24.9457 2.00000 15 -24.6634 2.00000 16 -24.6554 2.00000 17 -24.4305 2.00000 18 -24.4024 2.00000 19 -24.3809 2.00000 20 -24.3577 2.00000 21 -24.1543 2.00000 22 -24.0699 2.00000 23 -23.2918 2.00000 24 -23.2620 2.00000 25 -23.1901 2.00000 26 -23.1852 2.00000 27 -22.3128 2.00000 28 -22.3023 2.00000 29 -22.0055 2.00000 30 -22.0051 2.00000 31 -21.6824 2.00000 32 -21.5887 2.00000 33 -21.4920 2.00000 34 -21.4684 2.00000 35 -20.9011 2.00000 36 -20.7234 2.00000 37 -20.7168 2.00000 38 -20.6244 2.00000 39 -20.5168 2.00000 40 -20.4750 2.00000 41 -14.8544 2.00000 42 -14.4917 2.00000 43 -13.9681 2.00000 44 -13.8655 2.00000 45 -13.7983 2.00000 46 -13.7578 2.00000 47 -13.5285 2.00000 48 -13.2256 2.00000 49 -12.9483 2.00000 50 -12.8693 2.00000 51 -12.8428 2.00000 52 -12.8277 2.00000 53 -12.6409 2.00000 54 -12.6243 2.00000 55 -12.0078 2.00000 56 -11.8766 2.00000 57 -11.8195 2.00000 58 -11.6824 2.00000 59 -11.6516 2.00000 60 -11.2451 2.00000 61 -11.1893 2.00000 62 -11.1563 2.00000 63 -11.1538 2.00000 64 -11.0066 2.00000 65 -10.8915 2.00000 66 -10.8868 2.00000 67 -10.7501 2.00000 68 -10.6868 2.00000 69 -10.5555 2.00000 70 -10.5514 2.00000 71 -10.3918 2.00000 72 -10.3634 2.00000 73 -10.2927 2.00000 74 -10.2483 2.00000 75 -10.2082 2.00000 76 -10.0666 2.00000 77 -10.0055 2.00000 78 -9.8719 2.00000 79 -9.8196 2.00000 80 -9.8129 2.00000 81 -9.7739 2.00000 82 -9.6925 2.00000 83 -9.5191 2.00000 84 -9.4143 2.00000 85 -9.0602 2.00000 86 -8.9755 2.00000 87 -8.8467 2.00000 88 -8.6497 2.00000 89 -8.5650 2.00000 90 -8.5254 2.00000 91 -8.4818 2.00000 92 -8.4563 2.00000 93 -8.3953 2.00000 94 -8.3740 2.00000 95 -8.3302 2.00000 96 -8.2473 2.00000 97 -8.2471 2.00000 98 -8.1407 2.00000 99 -8.0245 2.00000 100 -8.0105 2.00000 101 -8.0022 2.00000 102 -7.9517 2.00000 103 -7.9362 2.00000 104 -7.8878 2.00000 105 -7.8658 2.00000 106 -7.8612 2.00000 107 -7.7784 2.00000 108 -7.7695 2.00000 109 -7.7288 2.00000 110 -7.6867 2.00000 111 -7.6018 2.00000 112 -7.5785 2.00000 113 -7.5316 2.00000 114 -7.4868 2.00000 115 -7.4252 2.00000 116 -7.2447 2.00000 117 -7.1253 2.00000 118 -6.9797 2.00000 119 -6.9721 2.00000 120 -6.7996 2.00000 121 -6.7709 2.00000 122 -6.7539 2.00000 123 -6.7379 2.00000 124 -6.6750 2.00000 125 -6.4822 2.00000 126 -6.4248 2.00000 127 -6.2994 2.00000 128 -6.2752 2.00000 129 -6.2437 2.00000 130 -6.2101 2.00000 131 -6.0659 2.00000 132 -6.0126 2.00000 133 -5.4819 2.00000 134 -5.4179 2.00000 135 -5.3321 2.00000 136 -5.2564 2.00000 137 -5.2331 2.00000 138 -5.1524 2.00000 139 -5.0494 2.00000 140 -4.8318 2.00000 141 -4.7498 2.00000 142 -4.6897 2.00000 143 -4.5599 2.00000 144 -4.5573 2.00000 145 -4.4088 2.00000 146 -4.3961 2.00000 147 -4.2405 2.00000 148 -4.2321 2.00000 149 -4.2010 2.00000 150 -4.1498 2.00000 151 -4.0730 2.00000 152 -4.0669 2.00000 153 -3.7640 2.00000 154 -3.6831 2.00000 155 -2.7661 2.00000 156 -2.7363 2.00000 157 -2.6627 2.00000 158 -2.5567 2.00000 159 -2.4197 2.00000 160 -2.4025 2.00000 161 -1.2993 0.00000 162 0.0676 0.00000 163 0.2327 0.00000 164 0.6277 0.00000 165 1.2119 0.00000 166 1.4592 0.00000 167 1.9158 0.00000 168 1.9486 0.00000 169 2.0161 0.00000 170 2.1178 0.00000 171 2.1605 0.00000 172 2.3749 0.00000 173 2.5032 0.00000 174 2.5448 0.00000 175 2.6641 0.00000 176 2.8184 0.00000 177 2.9215 0.00000 178 2.9226 0.00000 179 3.0061 0.00000 180 3.1061 0.00000 181 3.1483 0.00000 182 3.2493 0.00000 183 3.3138 0.00000 184 3.3838 0.00000 185 3.4411 0.00000 186 3.5916 0.00000 187 3.6507 0.00000 188 3.7909 0.00000 189 3.8625 0.00000 190 3.9195 0.00000 191 3.9679 0.00000 192 4.0561 0.00000 193 4.1152 0.00000 194 4.1716 0.00000 195 4.2292 0.00000 196 4.2965 0.00000 197 4.3258 0.00000 198 4.4916 0.00000 199 4.5156 0.00000 200 4.6213 0.00000 201 4.8880 0.00000 202 4.9713 0.00000 203 5.1083 0.00000 204 5.1234 0.00000 205 5.1733 0.00000 206 5.1834 0.00000 207 5.2718 0.00000 208 5.3212 0.00000 209 5.3768 0.00000 210 5.4075 0.00000 211 5.4311 0.00000 212 5.4997 0.00000 213 5.5130 0.00000 214 5.5415 0.00000 215 5.6317 0.00000 216 5.6626 0.00000 217 5.6857 0.00000 218 5.7810 0.00000 219 5.7891 0.00000 220 5.8179 0.00000 221 5.8272 0.00000 222 5.9214 0.00000 223 6.0486 0.00000 224 6.0708 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5572 2.00000 2 -28.5478 2.00000 3 -26.1537 2.00000 4 -26.1422 2.00000 5 -25.7192 2.00000 6 -25.6809 2.00000 7 -25.5320 2.00000 8 -25.4977 2.00000 9 -25.4425 2.00000 10 -25.3251 2.00000 11 -25.1325 2.00000 12 -25.1120 2.00000 13 -24.9635 2.00000 14 -24.9512 2.00000 15 -24.7163 2.00000 16 -24.7039 2.00000 17 -24.4652 2.00000 18 -24.4485 2.00000 19 -24.2630 2.00000 20 -24.2480 2.00000 21 -24.1355 2.00000 22 -24.0775 2.00000 23 -23.2853 2.00000 24 -23.2703 2.00000 25 -23.1890 2.00000 26 -23.1865 2.00000 27 -22.3074 2.00000 28 -22.3023 2.00000 29 -22.0297 2.00000 30 -22.0276 2.00000 31 -21.6478 2.00000 32 -21.5570 2.00000 33 -21.5275 2.00000 34 -21.4651 2.00000 35 -20.8429 2.00000 36 -20.7540 2.00000 37 -20.6983 2.00000 38 -20.6506 2.00000 39 -20.5120 2.00000 40 -20.4931 2.00000 41 -14.8234 2.00000 42 -14.6574 2.00000 43 -13.9597 2.00000 44 -13.8986 2.00000 45 -13.8022 2.00000 46 -13.7783 2.00000 47 -13.3954 2.00000 48 -13.2748 2.00000 49 -13.1185 2.00000 50 -13.1131 2.00000 51 -12.8313 2.00000 52 -12.8088 2.00000 53 -12.5699 2.00000 54 -12.5118 2.00000 55 -11.9493 2.00000 56 -11.9366 2.00000 57 -11.6231 2.00000 58 -11.5501 2.00000 59 -11.5438 2.00000 60 -11.3019 2.00000 61 -11.1831 2.00000 62 -11.1536 2.00000 63 -11.1223 2.00000 64 -11.0537 2.00000 65 -10.8866 2.00000 66 -10.8662 2.00000 67 -10.7839 2.00000 68 -10.6812 2.00000 69 -10.5142 2.00000 70 -10.5125 2.00000 71 -10.3157 2.00000 72 -10.2904 2.00000 73 -10.2367 2.00000 74 -10.2044 2.00000 75 -10.1740 2.00000 76 -10.1214 2.00000 77 -10.0727 2.00000 78 -9.9906 2.00000 79 -9.8302 2.00000 80 -9.7627 2.00000 81 -9.7576 2.00000 82 -9.6564 2.00000 83 -9.4821 2.00000 84 -9.4528 2.00000 85 -9.0837 2.00000 86 -9.0288 2.00000 87 -8.8133 2.00000 88 -8.6934 2.00000 89 -8.6101 2.00000 90 -8.5473 2.00000 91 -8.4641 2.00000 92 -8.3844 2.00000 93 -8.3645 2.00000 94 -8.3282 2.00000 95 -8.2749 2.00000 96 -8.2440 2.00000 97 -8.1807 2.00000 98 -8.1346 2.00000 99 -8.1194 2.00000 100 -8.0631 2.00000 101 -8.0444 2.00000 102 -8.0054 2.00000 103 -7.9964 2.00000 104 -7.9703 2.00000 105 -7.8915 2.00000 106 -7.8072 2.00000 107 -7.7917 2.00000 108 -7.7195 2.00000 109 -7.6934 2.00000 110 -7.6585 2.00000 111 -7.6115 2.00000 112 -7.5974 2.00000 113 -7.5411 2.00000 114 -7.5320 2.00000 115 -7.4659 2.00000 116 -7.4479 2.00000 117 -7.0527 2.00000 118 -7.0265 2.00000 119 -6.8734 2.00000 120 -6.8084 2.00000 121 -6.7719 2.00000 122 -6.7503 2.00000 123 -6.6628 2.00000 124 -6.6246 2.00000 125 -6.4808 2.00000 126 -6.4361 2.00000 127 -6.3658 2.00000 128 -6.3362 2.00000 129 -6.2301 2.00000 130 -6.2078 2.00000 131 -6.1206 2.00000 132 -6.0993 2.00000 133 -5.4994 2.00000 134 -5.4580 2.00000 135 -5.3201 2.00000 136 -5.2490 2.00000 137 -5.1843 2.00000 138 -5.1431 2.00000 139 -4.9812 2.00000 140 -4.8791 2.00000 141 -4.7428 2.00000 142 -4.7263 2.00000 143 -4.5804 2.00000 144 -4.5778 2.00000 145 -4.4417 2.00000 146 -4.4347 2.00000 147 -4.2696 2.00000 148 -4.2541 2.00000 149 -4.1758 2.00000 150 -4.1124 2.00000 151 -4.0575 2.00000 152 -4.0384 2.00000 153 -3.7378 2.00000 154 -3.6943 2.00000 155 -2.7540 2.00000 156 -2.7410 2.00000 157 -2.6352 2.00000 158 -2.5814 2.00000 159 -2.4210 2.00000 160 -2.4109 2.00000 161 -0.9040 0.00000 162 -0.0821 0.00000 163 0.5698 0.00000 164 0.6829 0.00000 165 0.9728 0.00000 166 1.4367 0.00000 167 1.6582 0.00000 168 1.7586 0.00000 169 1.9375 0.00000 170 2.1832 0.00000 171 2.2535 0.00000 172 2.4260 0.00000 173 2.5634 0.00000 174 2.6133 0.00000 175 2.6420 0.00000 176 2.7344 0.00000 177 2.8837 0.00000 178 2.9977 0.00000 179 3.0897 0.00000 180 3.1457 0.00000 181 3.1680 0.00000 182 3.2126 0.00000 183 3.3796 0.00000 184 3.4287 0.00000 185 3.4518 0.00000 186 3.5932 0.00000 187 3.6179 0.00000 188 3.6486 0.00000 189 3.7764 0.00000 190 3.9042 0.00000 191 4.0980 0.00000 192 4.1608 0.00000 193 4.2467 0.00000 194 4.3138 0.00000 195 4.3405 0.00000 196 4.4617 0.00000 197 4.4920 0.00000 198 4.5214 0.00000 199 4.6190 0.00000 200 4.6904 0.00000 201 4.7156 0.00000 202 4.8701 0.00000 203 4.9246 0.00000 204 5.0047 0.00000 205 5.0177 0.00000 206 5.1838 0.00000 207 5.2048 0.00000 208 5.2488 0.00000 209 5.2790 0.00000 210 5.3286 0.00000 211 5.3453 0.00000 212 5.4022 0.00000 213 5.5253 0.00000 214 5.6171 0.00000 215 5.6645 0.00000 216 5.6786 0.00000 217 5.7553 0.00000 218 5.8055 0.00000 219 5.8214 0.00000 220 5.8810 0.00000 221 5.9271 0.00000 222 5.9400 0.00000 223 5.9942 0.00000 224 6.0572 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5546 2.00000 2 -28.5546 2.00000 3 -26.1485 2.00000 4 -26.1485 2.00000 5 -25.6889 2.00000 6 -25.6889 2.00000 7 -25.5795 2.00000 8 -25.5795 2.00000 9 -25.2821 2.00000 10 -25.2821 2.00000 11 -25.1549 2.00000 12 -25.1549 2.00000 13 -24.9581 2.00000 14 -24.9581 2.00000 15 -24.6579 2.00000 16 -24.6579 2.00000 17 -24.4148 2.00000 18 -24.4148 2.00000 19 -24.3690 2.00000 20 -24.3690 2.00000 21 -24.1100 2.00000 22 -24.1100 2.00000 23 -23.2772 2.00000 24 -23.2772 2.00000 25 -23.1879 2.00000 26 -23.1879 2.00000 27 -22.3073 2.00000 28 -22.3073 2.00000 29 -22.0054 2.00000 30 -22.0054 2.00000 31 -21.5965 2.00000 32 -21.5965 2.00000 33 -21.5338 2.00000 34 -21.5338 2.00000 35 -20.7986 2.00000 36 -20.7986 2.00000 37 -20.6677 2.00000 38 -20.6677 2.00000 39 -20.4978 2.00000 40 -20.4978 2.00000 41 -14.7201 2.00000 42 -14.7201 2.00000 43 -13.8674 2.00000 44 -13.8674 2.00000 45 -13.6681 2.00000 46 -13.6681 2.00000 47 -13.5040 2.00000 48 -13.5040 2.00000 49 -12.9195 2.00000 50 -12.9195 2.00000 51 -12.8073 2.00000 52 -12.8073 2.00000 53 -12.6827 2.00000 54 -12.6827 2.00000 55 -11.8959 2.00000 56 -11.8959 2.00000 57 -11.7217 2.00000 58 -11.7217 2.00000 59 -11.4863 2.00000 60 -11.4863 2.00000 61 -11.1713 2.00000 62 -11.1713 2.00000 63 -11.0883 2.00000 64 -11.0883 2.00000 65 -10.8560 2.00000 66 -10.8560 2.00000 67 -10.7948 2.00000 68 -10.7948 2.00000 69 -10.5283 2.00000 70 -10.5283 2.00000 71 -10.3673 2.00000 72 -10.3673 2.00000 73 -10.2492 2.00000 74 -10.2492 2.00000 75 -10.1546 2.00000 76 -10.1546 2.00000 77 -9.8560 2.00000 78 -9.8560 2.00000 79 -9.8395 2.00000 80 -9.8395 2.00000 81 -9.8037 2.00000 82 -9.8037 2.00000 83 -9.3934 2.00000 84 -9.3934 2.00000 85 -9.1270 2.00000 86 -9.1270 2.00000 87 -8.6969 2.00000 88 -8.6969 2.00000 89 -8.5440 2.00000 90 -8.5440 2.00000 91 -8.4380 2.00000 92 -8.4380 2.00000 93 -8.3555 2.00000 94 -8.3555 2.00000 95 -8.2764 2.00000 96 -8.2764 2.00000 97 -8.1490 2.00000 98 -8.1490 2.00000 99 -8.0201 2.00000 100 -8.0201 2.00000 101 -8.0099 2.00000 102 -8.0099 2.00000 103 -7.9135 2.00000 104 -7.9135 2.00000 105 -7.8599 2.00000 106 -7.8599 2.00000 107 -7.7847 2.00000 108 -7.7847 2.00000 109 -7.7285 2.00000 110 -7.7285 2.00000 111 -7.5785 2.00000 112 -7.5785 2.00000 113 -7.5297 2.00000 114 -7.5297 2.00000 115 -7.4220 2.00000 116 -7.4220 2.00000 117 -7.0918 2.00000 118 -7.0918 2.00000 119 -6.8936 2.00000 120 -6.8936 2.00000 121 -6.7478 2.00000 122 -6.7478 2.00000 123 -6.6307 2.00000 124 -6.6307 2.00000 125 -6.4023 2.00000 126 -6.4023 2.00000 127 -6.3242 2.00000 128 -6.3242 2.00000 129 -6.2319 2.00000 130 -6.2319 2.00000 131 -6.0465 2.00000 132 -6.0465 2.00000 133 -5.4349 2.00000 134 -5.4349 2.00000 135 -5.2954 2.00000 136 -5.2954 2.00000 137 -5.1967 2.00000 138 -5.1967 2.00000 139 -4.9454 2.00000 140 -4.9454 2.00000 141 -4.6822 2.00000 142 -4.6822 2.00000 143 -4.5861 2.00000 144 -4.5861 2.00000 145 -4.3958 2.00000 146 -4.3958 2.00000 147 -4.2642 2.00000 148 -4.2642 2.00000 149 -4.1429 2.00000 150 -4.1429 2.00000 151 -4.0916 2.00000 152 -4.0916 2.00000 153 -3.7252 2.00000 154 -3.7252 2.00000 155 -2.7466 2.00000 156 -2.7466 2.00000 157 -2.6099 2.00000 158 -2.6099 2.00000 159 -2.4174 2.00000 160 -2.4174 2.00000 161 -0.8263 0.00000 162 -0.8263 0.00000 163 0.6349 0.00000 164 0.6349 0.00000 165 1.5161 0.00000 166 1.5161 0.00000 167 1.6994 0.00000 168 1.6994 0.00000 169 2.0558 0.00000 170 2.0558 0.00000 171 2.3465 0.00000 172 2.3465 0.00000 173 2.6561 0.00000 174 2.6561 0.00000 175 2.6931 0.00000 176 2.6931 0.00000 177 2.9110 0.00000 178 2.9110 0.00000 179 3.0512 0.00000 180 3.0512 0.00000 181 3.1461 0.00000 182 3.1461 0.00000 183 3.3526 0.00000 184 3.3526 0.00000 185 3.4921 0.00000 186 3.4921 0.00000 187 3.6306 0.00000 188 3.6306 0.00000 189 3.8512 0.00000 190 3.8512 0.00000 191 4.0093 0.00000 192 4.0093 0.00000 193 4.3432 0.00000 194 4.3432 0.00000 195 4.4045 0.00000 196 4.4045 0.00000 197 4.4901 0.00000 198 4.4901 0.00000 199 4.6218 0.00000 200 4.6218 0.00000 201 4.8185 0.00000 202 4.8185 0.00000 203 4.9392 0.00000 204 4.9392 0.00000 205 5.0124 0.00000 206 5.0124 0.00000 207 5.2222 0.00000 208 5.2222 0.00000 209 5.3706 0.00000 210 5.3706 0.00000 211 5.4620 0.00000 212 5.4620 0.00000 213 5.4998 0.00000 214 5.4998 0.00000 215 5.6550 0.00000 216 5.6550 0.00000 217 5.7723 0.00000 218 5.7723 0.00000 219 5.9419 0.00000 220 5.9419 0.00000 221 5.9994 0.00000 222 5.9994 0.00000 223 6.0703 0.00000 224 6.0703 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5532 2.00000 2 -28.5518 2.00000 3 -26.1481 2.00000 4 -26.1458 2.00000 5 -25.6904 2.00000 6 -25.6725 2.00000 7 -25.6086 2.00000 8 -25.5819 2.00000 9 -25.2705 2.00000 10 -25.2644 2.00000 11 -25.1898 2.00000 12 -25.1594 2.00000 13 -24.9607 2.00000 14 -24.9539 2.00000 15 -24.7310 2.00000 16 -24.7091 2.00000 17 -24.4652 2.00000 18 -24.4408 2.00000 19 -24.2596 2.00000 20 -24.2500 2.00000 21 -24.1093 2.00000 22 -24.0995 2.00000 23 -23.2833 2.00000 24 -23.2711 2.00000 25 -23.1892 2.00000 26 -23.1880 2.00000 27 -22.3093 2.00000 28 -22.3008 2.00000 29 -22.0402 2.00000 30 -22.0197 2.00000 31 -21.6566 2.00000 32 -21.5631 2.00000 33 -21.5011 2.00000 34 -21.4591 2.00000 35 -20.8799 2.00000 36 -20.7666 2.00000 37 -20.6795 2.00000 38 -20.6345 2.00000 39 -20.5195 2.00000 40 -20.4854 2.00000 41 -14.7676 2.00000 42 -14.7488 2.00000 43 -13.8857 2.00000 44 -13.8782 2.00000 45 -13.7606 2.00000 46 -13.7362 2.00000 47 -13.4458 2.00000 48 -13.4203 2.00000 49 -13.1223 2.00000 50 -13.0876 2.00000 51 -12.8437 2.00000 52 -12.8216 2.00000 53 -12.5649 2.00000 54 -12.5233 2.00000 55 -11.8765 2.00000 56 -11.7795 2.00000 57 -11.7148 2.00000 58 -11.6784 2.00000 59 -11.4765 2.00000 60 -11.3218 2.00000 61 -11.2077 2.00000 62 -11.1286 2.00000 63 -11.1085 2.00000 64 -11.0773 2.00000 65 -10.8607 2.00000 66 -10.8500 2.00000 67 -10.8185 2.00000 68 -10.7127 2.00000 69 -10.5722 2.00000 70 -10.3969 2.00000 71 -10.3528 2.00000 72 -10.2362 2.00000 73 -10.2107 2.00000 74 -10.1978 2.00000 75 -10.1729 2.00000 76 -10.1636 2.00000 77 -10.0178 2.00000 78 -9.9947 2.00000 79 -9.8313 2.00000 80 -9.7742 2.00000 81 -9.7476 2.00000 82 -9.7472 2.00000 83 -9.4622 2.00000 84 -9.3820 2.00000 85 -9.2090 2.00000 86 -9.0253 2.00000 87 -8.7432 2.00000 88 -8.7334 2.00000 89 -8.6386 2.00000 90 -8.5842 2.00000 91 -8.4371 2.00000 92 -8.4138 2.00000 93 -8.3418 2.00000 94 -8.3354 2.00000 95 -8.2545 2.00000 96 -8.2521 2.00000 97 -8.1713 2.00000 98 -8.1565 2.00000 99 -8.1131 2.00000 100 -8.1001 2.00000 101 -8.0897 2.00000 102 -7.9841 2.00000 103 -7.9828 2.00000 104 -7.8762 2.00000 105 -7.8559 2.00000 106 -7.8074 2.00000 107 -7.7906 2.00000 108 -7.7114 2.00000 109 -7.6999 2.00000 110 -7.6583 2.00000 111 -7.6248 2.00000 112 -7.6133 2.00000 113 -7.5535 2.00000 114 -7.5131 2.00000 115 -7.4421 2.00000 116 -7.3108 2.00000 117 -7.1180 2.00000 118 -7.0226 2.00000 119 -6.9910 2.00000 120 -6.8241 2.00000 121 -6.7758 2.00000 122 -6.7612 2.00000 123 -6.6696 2.00000 124 -6.5346 2.00000 125 -6.4719 2.00000 126 -6.4186 2.00000 127 -6.3919 2.00000 128 -6.3864 2.00000 129 -6.2266 2.00000 130 -6.2093 2.00000 131 -6.1100 2.00000 132 -6.0996 2.00000 133 -5.5314 2.00000 134 -5.4357 2.00000 135 -5.3243 2.00000 136 -5.2300 2.00000 137 -5.1694 2.00000 138 -5.1606 2.00000 139 -4.9928 2.00000 140 -4.8897 2.00000 141 -4.7131 2.00000 142 -4.7108 2.00000 143 -4.6094 2.00000 144 -4.5948 2.00000 145 -4.5154 2.00000 146 -4.3679 2.00000 147 -4.2367 2.00000 148 -4.2201 2.00000 149 -4.1577 2.00000 150 -4.1545 2.00000 151 -4.1205 2.00000 152 -4.0039 2.00000 153 -3.7346 2.00000 154 -3.6938 2.00000 155 -2.7478 2.00000 156 -2.7465 2.00000 157 -2.6539 2.00000 158 -2.5594 2.00000 159 -2.4323 2.00000 160 -2.3958 2.00000 161 -0.5352 0.00000 162 -0.4953 0.00000 163 0.4442 0.00000 164 0.5797 0.00000 165 1.1398 0.00000 166 1.1961 0.00000 167 1.7905 0.00000 168 1.9543 0.00000 169 2.0902 0.00000 170 2.1540 0.00000 171 2.2647 0.00000 172 2.4261 0.00000 173 2.5581 0.00000 174 2.5914 0.00000 175 2.7849 0.00000 176 2.8125 0.00000 177 2.9196 0.00000 178 2.9817 0.00000 179 3.1110 0.00000 180 3.1606 0.00000 181 3.2146 0.00000 182 3.2436 0.00000 183 3.3944 0.00000 184 3.4079 0.00000 185 3.4706 0.00000 186 3.6031 0.00000 187 3.6090 0.00000 188 3.6946 0.00000 189 3.7400 0.00000 190 3.7874 0.00000 191 3.9797 0.00000 192 4.0418 0.00000 193 4.1771 0.00000 194 4.2243 0.00000 195 4.3191 0.00000 196 4.4214 0.00000 197 4.5627 0.00000 198 4.5802 0.00000 199 4.7065 0.00000 200 4.7208 0.00000 201 4.8305 0.00000 202 4.8393 0.00000 203 4.8742 0.00000 204 4.9091 0.00000 205 4.9854 0.00000 206 5.0943 0.00000 207 5.1129 0.00000 208 5.1792 0.00000 209 5.2671 0.00000 210 5.3759 0.00000 211 5.4187 0.00000 212 5.4608 0.00000 213 5.5509 0.00000 214 5.5518 0.00000 215 5.5983 0.00000 216 5.6035 0.00000 217 5.6748 0.00000 218 5.7342 0.00000 219 5.7679 0.00000 220 5.8203 0.00000 221 5.8238 0.00000 222 5.9142 0.00000 223 5.9368 0.00000 224 6.0070 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 -0.000 0.002 -0.002 0.000 0.005 -0.004 9.686 30.974 0.000 0.008 -0.008 0.000 0.018 -0.017 -0.000 0.000 6.911 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.008 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.347 0.000 0.000 10.348 -0.001 -0.001 14.570 -0.002 -0.002 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.017 -0.001 0.002 10.347 -0.002 0.003 14.569 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.001 -0.001 -0.002 0.006 0.001 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 -0.001 -0.035 0.027 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.021 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.035 0.001 0.007 0.099 -0.013 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.014 -0.006 0.027 -0.002 0.002 -0.013 0.114 -0.000 0.002 -0.013 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.021 0.001 -0.006 0.014 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288154 Edisp (eV): -5.45116 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81884.80954 82370.81710-88973.66773 -378.64403 221.55642 518.54983 Hartree 86619.14051 86993.85454-81109.12326 -244.30597 85.75469 310.60363 E(xc) -1471.53389 -1470.90639 -1474.08492 -0.63187 0.64172 1.52361 Local ************************165719.37865 609.58781 -264.55341 -793.86028 n-local -841.90847 -835.44693 -859.77959 -1.80045 -2.76101 1.54804 augment 207.61281 208.27978 219.91362 0.75982 -2.91913 -2.04011 Kinetic 6078.92815 6077.94153 6269.73157 13.38319 -38.29858 -35.30307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81809 -6.84396 -5.90124 0.13384 -0.13783 0.05935 ------------------------------------------------------------------------------------- Total 6.09517 3.68426 -0.79426 -1.51766 -0.71713 1.08100 in kB 5.26137 3.18026 -0.68561 -1.31005 -0.61903 0.93312 external pressure = 2.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.477E+01 -.191E+01 0.152E+03 -.385E+01 0.189E+01 -.153E+03 -.973E+00 0.655E-02 0.120E+01 0.236E-03 -.167E-05 -.200E-02 0.477E+01 -.191E+01 0.152E+03 -.385E+01 0.189E+01 -.153E+03 -.973E+00 0.655E-02 0.120E+01 0.236E-03 -.167E-05 -.200E-02 -.564E+01 0.190E+01 -.290E+03 0.546E+01 -.239E+01 0.289E+03 0.203E+00 0.456E+00 0.109E+01 -.860E-04 0.635E-05 0.182E-02 -.564E+01 0.190E+01 -.290E+03 0.546E+01 -.239E+01 0.289E+03 0.203E+00 0.456E+00 0.109E+01 -.860E-04 0.635E-05 0.182E-02 -.239E+01 -.178E+01 -.298E+03 0.202E+01 0.351E+01 0.292E+03 0.410E+00 -.162E+01 0.586E+01 -.158E-03 -.197E-02 0.295E-02 -.384E+01 0.379E+01 0.994E+03 0.213E+01 -.465E+01 -.998E+03 0.172E+01 0.775E+00 0.424E+01 0.789E-04 0.165E-02 -.652E-02 -.239E+01 -.178E+01 -.298E+03 0.202E+01 0.351E+01 0.292E+03 0.410E+00 -.162E+01 0.586E+01 -.158E-03 -.197E-02 0.295E-02 -.384E+01 0.379E+01 0.994E+03 0.213E+01 -.465E+01 -.998E+03 0.172E+01 0.775E+00 0.424E+01 0.789E-04 0.165E-02 -.652E-02 -.190E+03 0.122E+03 -.227E+03 0.227E+03 -.145E+03 0.219E+03 -.362E+02 0.227E+02 0.723E+01 -.231E-02 0.361E-02 0.519E-02 0.209E+03 -.114E+03 0.123E+04 -.245E+03 0.136E+03 -.126E+04 0.355E+02 -.220E+02 0.273E+02 -.937E-03 -.819E-02 -.804E-02 -.190E+03 0.122E+03 -.227E+03 0.227E+03 -.145E+03 0.219E+03 -.362E+02 0.227E+02 0.723E+01 -.231E-02 0.361E-02 0.519E-02 0.209E+03 -.114E+03 0.123E+04 -.245E+03 0.136E+03 -.126E+04 0.355E+02 -.220E+02 0.273E+02 -.937E-03 -.819E-02 -.804E-02 0.102E+02 -.824E+02 -.883E+03 -.110E+02 0.924E+02 0.913E+03 0.769E+00 -.100E+02 -.303E+02 -.519E-03 0.871E-03 0.459E-02 -.276E+02 0.235E+03 0.122E+04 0.331E+02 -.277E+03 -.125E+04 -.549E+01 0.416E+02 0.266E+02 0.544E-02 -.679E-02 -.479E-02 0.102E+02 -.824E+02 -.883E+03 -.110E+02 0.924E+02 0.913E+03 0.769E+00 -.100E+02 -.303E+02 -.519E-03 0.871E-03 0.459E-02 -.276E+02 0.235E+03 0.122E+04 0.331E+02 -.277E+03 -.125E+04 -.549E+01 0.416E+02 0.266E+02 0.544E-02 -.679E-02 -.479E-02 -.207E+02 -.212E+03 0.658E+01 0.250E+02 0.254E+03 -.356E+02 -.430E+01 -.420E+02 0.290E+02 0.289E-04 0.254E-02 0.246E-02 0.828E+02 0.741E+02 0.444E+03 -.921E+02 -.845E+02 -.412E+03 0.930E+01 0.105E+02 -.320E+02 0.178E-02 -.740E-02 -.340E-02 -.207E+02 -.212E+03 0.658E+01 0.250E+02 0.254E+03 -.356E+02 -.430E+01 -.420E+02 0.290E+02 0.289E-04 0.254E-02 0.246E-02 0.828E+02 0.741E+02 0.444E+03 -.921E+02 -.845E+02 -.412E+03 0.930E+01 0.105E+02 -.320E+02 0.178E-02 -.740E-02 -.340E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.348E+02 0.251E+02 0.130E+02 0.266E-02 0.416E-02 0.239E-02 -.226E+03 -.122E+03 0.104E+04 0.259E+03 0.145E+03 -.105E+04 -.334E+02 -.225E+02 0.775E+01 0.345E-03 -.584E-03 -.667E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.348E+02 0.251E+02 0.130E+02 0.266E-02 0.416E-02 0.239E-02 -.226E+03 -.122E+03 0.104E+04 0.259E+03 0.145E+03 -.105E+04 -.334E+02 -.225E+02 0.775E+01 0.345E-03 -.584E-03 -.667E-02 -.343E+01 -.180E+02 0.182E+03 -.123E+02 0.721E+01 -.215E+03 0.157E+02 0.108E+02 0.330E+02 -.315E-02 -.325E-02 -.185E-02 0.182E+02 0.181E+02 0.649E+03 -.185E+02 -.178E+02 -.617E+03 0.364E+00 -.461E+00 -.312E+02 0.944E-03 0.870E-02 -.404E-02 -.343E+01 -.180E+02 0.182E+03 -.123E+02 0.721E+01 -.215E+03 0.157E+02 0.108E+02 0.330E+02 -.315E-02 -.325E-02 -.185E-02 0.182E+02 0.181E+02 0.649E+03 -.185E+02 -.178E+02 -.617E+03 0.364E+00 -.461E+00 -.312E+02 0.944E-03 0.870E-02 -.404E-02 -.271E+02 0.611E+02 0.121E+03 0.554E+02 -.860E+02 -.102E+03 -.283E+02 0.248E+02 -.191E+02 -.122E-02 0.131E-02 -.823E-02 0.527E+02 -.477E+02 0.789E+03 -.796E+02 0.583E+02 -.783E+03 0.270E+02 -.106E+02 -.596E+01 -.410E-03 -.705E-03 -.788E-02 -.271E+02 0.611E+02 0.121E+03 0.554E+02 -.860E+02 -.102E+03 -.283E+02 0.248E+02 -.191E+02 -.122E-02 0.131E-02 -.823E-02 0.527E+02 -.477E+02 0.789E+03 -.796E+02 0.583E+02 -.783E+03 0.270E+02 -.106E+02 -.596E+01 -.410E-03 -.705E-03 -.788E-02 0.537E+02 -.276E+02 0.179E+03 -.765E+02 0.399E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.224E-02 0.183E-02 -.412E-02 -.487E+02 -.195E+02 0.492E+03 0.354E+02 0.736E+01 -.464E+03 0.134E+02 0.122E+02 -.287E+02 0.253E-02 0.202E-02 -.277E-02 0.537E+02 -.276E+02 0.179E+03 -.765E+02 0.399E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.224E-02 0.183E-02 -.412E-02 -.487E+02 -.195E+02 0.492E+03 0.354E+02 0.736E+01 -.464E+03 0.134E+02 0.122E+02 -.287E+02 0.253E-02 0.202E-02 -.277E-02 -.603E+01 0.558E+00 -.815E+03 -.111E+02 0.240E+01 0.843E+03 0.171E+02 -.295E+01 -.284E+02 -.114E-02 -.293E-02 0.629E-02 0.492E+02 -.987E+01 -.110E+04 -.678E+02 0.251E+02 0.113E+04 0.187E+02 -.153E+02 -.311E+02 -.497E-02 -.157E-02 0.689E-02 -.603E+01 0.558E+00 -.815E+03 -.111E+02 0.240E+01 0.843E+03 0.171E+02 -.295E+01 -.284E+02 -.114E-02 -.293E-02 0.629E-02 0.492E+02 -.987E+01 -.110E+04 -.678E+02 0.251E+02 0.113E+04 0.187E+02 -.153E+02 -.311E+02 -.497E-02 -.157E-02 0.689E-02 -.186E+01 -.291E+01 -.738E+03 0.192E+02 0.636E+01 0.765E+03 -.173E+02 -.343E+01 -.272E+02 -.755E-03 0.163E-02 0.142E-02 -.366E+02 0.103E+02 -.110E+04 0.563E+02 0.103E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 -.251E-03 0.951E-04 0.141E-02 -.186E+01 -.291E+01 -.738E+03 0.192E+02 0.636E+01 0.765E+03 -.173E+02 -.343E+01 -.272E+02 -.755E-03 0.163E-02 0.142E-02 -.366E+02 0.103E+02 -.110E+04 0.563E+02 0.103E+02 0.113E+04 -.198E+02 -.206E+02 -.252E+02 -.251E-03 0.951E-04 0.141E-02 -.578E+02 -.673E+00 -.114E+04 0.971E+02 -.120E+02 0.113E+04 -.393E+02 0.127E+02 0.110E+02 0.112E-02 0.184E-02 0.465E-02 0.688E+01 -.784E+01 -.413E+03 -.557E+01 0.206E+02 0.440E+03 -.131E+01 -.127E+02 -.269E+02 -.577E-03 0.196E-02 0.227E-02 -.578E+02 -.673E+00 -.114E+04 0.971E+02 -.120E+02 0.113E+04 -.393E+02 0.127E+02 0.110E+02 0.112E-02 0.184E-02 0.465E-02 0.688E+01 -.784E+01 -.413E+03 -.557E+01 0.206E+02 0.440E+03 -.131E+01 -.127E+02 -.269E+02 -.577E-03 0.196E-02 0.227E-02 0.726E+01 -.615E+02 -.185E+02 -.890E+01 0.686E+02 0.228E+02 0.168E+01 -.706E+01 -.425E+01 -.110E-03 -.588E-04 -.257E-03 -.517E+01 0.256E+02 0.174E+03 0.764E+01 -.300E+02 -.178E+03 -.244E+01 0.441E+01 0.431E+01 0.163E-03 -.340E-04 -.138E-02 0.726E+01 -.615E+02 -.185E+02 -.890E+01 0.686E+02 0.228E+02 0.168E+01 -.706E+01 -.425E+01 -.110E-03 -.588E-04 -.257E-03 -.517E+01 0.256E+02 0.174E+03 0.764E+01 -.300E+02 -.178E+03 -.244E+01 0.441E+01 0.431E+01 0.163E-03 -.340E-04 -.138E-02 -.476E+02 0.244E+02 -.990E+01 0.537E+02 -.284E+02 0.136E+02 -.607E+01 0.412E+01 -.360E+01 -.208E-03 -.170E-03 -.448E-03 0.213E+02 -.103E+02 0.173E+03 -.248E+02 0.136E+02 -.178E+03 0.351E+01 -.334E+01 0.421E+01 -.355E-04 0.345E-03 -.101E-02 -.476E+02 0.244E+02 -.990E+01 0.537E+02 -.284E+02 0.136E+02 -.607E+01 0.412E+01 -.360E+01 -.208E-03 -.170E-03 -.448E-03 0.213E+02 -.103E+02 0.173E+03 -.248E+02 0.136E+02 -.178E+03 0.351E+01 -.334E+01 0.421E+01 -.355E-04 0.345E-03 -.101E-02 0.558E+02 0.303E+02 0.878E+02 -.615E+02 -.326E+02 -.932E+02 0.570E+01 0.231E+01 0.536E+01 0.108E-04 0.133E-03 -.103E-02 -.352E+02 -.225E+02 0.109E+03 0.414E+02 0.263E+02 -.107E+03 -.623E+01 -.383E+01 -.117E+01 -.269E-04 -.650E-04 -.107E-02 0.558E+02 0.303E+02 0.878E+02 -.615E+02 -.326E+02 -.932E+02 0.570E+01 0.231E+01 0.536E+01 0.108E-04 0.133E-03 -.103E-02 -.352E+02 -.225E+02 0.109E+03 0.414E+02 0.263E+02 -.107E+03 -.623E+01 -.383E+01 -.117E+01 -.269E-04 -.650E-04 -.107E-02 0.165E+02 -.625E+02 0.122E+01 -.184E+02 0.704E+02 0.538E+00 0.185E+01 -.787E+01 -.170E+01 -.778E-04 0.207E-03 -.730E-03 -.140E+02 0.310E+02 0.193E+03 0.152E+02 -.371E+02 -.198E+03 -.125E+01 0.612E+01 0.443E+01 0.119E-04 0.170E-04 -.114E-02 0.165E+02 -.625E+02 0.122E+01 -.184E+02 0.704E+02 0.538E+00 0.185E+01 -.787E+01 -.170E+01 -.778E-04 0.207E-03 -.730E-03 -.140E+02 0.310E+02 0.193E+03 0.152E+02 -.371E+02 -.198E+03 -.125E+01 0.612E+01 0.443E+01 0.119E-04 0.170E-04 -.114E-02 -.727E+02 -.109E+02 0.643E+02 0.805E+02 0.113E+02 -.664E+02 -.776E+01 -.471E+00 0.212E+01 0.799E-04 0.195E-03 -.897E-03 0.220E+01 -.616E+01 0.157E+03 -.562E+01 0.672E+01 -.162E+03 0.338E+01 -.552E+00 0.469E+01 -.203E-03 0.132E-03 -.143E-02 -.727E+02 -.109E+02 0.643E+02 0.805E+02 0.113E+02 -.664E+02 -.776E+01 -.471E+00 0.212E+01 0.799E-04 0.195E-03 -.897E-03 0.220E+01 -.616E+01 0.157E+03 -.562E+01 0.672E+01 -.162E+03 0.338E+01 -.552E+00 0.469E+01 -.203E-03 0.132E-03 -.143E-02 0.269E+02 0.256E+02 0.785E+02 -.289E+02 -.296E+02 -.822E+02 0.206E+01 0.398E+01 0.364E+01 -.697E-04 -.184E-04 -.815E-03 -.600E+02 -.326E+02 0.115E+03 0.668E+02 0.363E+02 -.117E+03 -.686E+01 -.365E+01 0.199E+01 -.719E-04 -.148E-03 -.928E-03 0.269E+02 0.256E+02 0.785E+02 -.289E+02 -.296E+02 -.822E+02 0.206E+01 0.398E+01 0.364E+01 -.697E-04 -.184E-04 -.815E-03 -.600E+02 -.326E+02 0.115E+03 0.668E+02 0.363E+02 -.117E+03 -.686E+01 -.365E+01 0.199E+01 -.719E-04 -.148E-03 -.928E-03 0.638E+00 -.186E+02 -.520E+02 -.162E+01 0.228E+02 0.465E+02 0.101E+01 -.416E+01 0.540E+01 -.112E-03 0.128E-03 0.578E-03 0.230E+02 0.590E+02 -.136E+03 -.238E+02 -.659E+02 0.133E+03 0.762E+00 0.689E+01 0.330E+01 -.170E-03 -.176E-03 0.859E-03 0.638E+00 -.186E+02 -.520E+02 -.162E+01 0.228E+02 0.465E+02 0.101E+01 -.416E+01 0.540E+01 -.112E-03 0.128E-03 0.578E-03 0.230E+02 0.590E+02 -.136E+03 -.238E+02 -.659E+02 0.133E+03 0.762E+00 0.689E+01 0.330E+01 -.170E-03 -.176E-03 0.859E-03 -.488E+02 0.169E+02 -.110E+03 0.549E+02 -.212E+02 0.108E+03 -.608E+01 0.421E+01 0.160E+01 -.218E-04 -.593E-04 0.833E-03 -.451E+02 -.203E+02 -.148E+03 0.512E+02 0.228E+02 0.145E+03 -.608E+01 -.238E+01 0.316E+01 -.609E-05 0.226E-04 0.754E-03 -.488E+02 0.169E+02 -.110E+03 0.549E+02 -.212E+02 0.108E+03 -.608E+01 0.421E+01 0.160E+01 -.218E-04 -.593E-04 0.833E-03 -.451E+02 -.203E+02 -.148E+03 0.512E+02 0.228E+02 0.145E+03 -.608E+01 -.238E+01 0.316E+01 -.609E-05 0.226E-04 0.754E-03 0.485E+02 0.154E+02 -.102E+03 -.548E+02 -.196E+02 0.101E+03 0.623E+01 0.419E+01 0.134E+01 0.193E-03 0.184E-03 0.701E-03 0.489E+02 -.141E+02 -.147E+03 -.552E+02 0.160E+02 0.143E+03 0.628E+01 -.188E+01 0.351E+01 0.481E-03 -.123E-03 0.922E-03 0.485E+02 0.154E+02 -.102E+03 -.548E+02 -.196E+02 0.101E+03 0.623E+01 0.419E+01 0.134E+01 0.193E-03 0.184E-03 0.701E-03 0.489E+02 -.141E+02 -.147E+03 -.552E+02 0.160E+02 0.143E+03 0.628E+01 -.188E+01 0.351E+01 0.481E-03 -.123E-03 0.922E-03 -.375E+01 -.146E+02 -.361E+02 0.500E+01 0.184E+02 0.304E+02 -.126E+01 -.384E+01 0.562E+01 -.625E-04 -.137E-03 0.907E-03 -.156E+02 0.697E+02 -.166E+03 0.160E+02 -.774E+02 0.165E+03 -.407E+00 0.773E+01 0.142E+01 0.395E-04 0.269E-03 0.849E-03 -.375E+01 -.146E+02 -.361E+02 0.500E+01 0.184E+02 0.304E+02 -.126E+01 -.384E+01 0.562E+01 -.625E-04 -.137E-03 0.907E-03 -.156E+02 0.697E+02 -.166E+03 0.160E+02 -.774E+02 0.165E+03 -.407E+00 0.773E+01 0.142E+01 0.395E-04 0.269E-03 0.849E-03 0.252E+02 -.733E+02 -.186E+03 -.282E+02 0.811E+02 0.185E+03 0.299E+01 -.772E+01 0.970E+00 0.137E-03 -.223E-03 0.891E-03 0.402E+02 0.986E+01 -.934E+00 -.469E+02 -.113E+02 -.347E+01 0.665E+01 0.143E+01 0.438E+01 0.106E-03 0.459E-04 0.511E-03 0.252E+02 -.733E+02 -.186E+03 -.282E+02 0.811E+02 0.185E+03 0.299E+01 -.772E+01 0.970E+00 0.137E-03 -.223E-03 0.891E-03 0.402E+02 0.986E+01 -.934E+00 -.469E+02 -.113E+02 -.347E+01 0.665E+01 0.143E+01 0.438E+01 0.106E-03 0.459E-04 0.511E-03 0.543E+02 0.376E+02 -.239E+03 -.598E+02 -.420E+02 0.244E+03 0.548E+01 0.427E+01 -.486E+01 0.427E-04 0.167E-03 0.813E-03 -.327E+02 0.172E+02 -.838E+01 0.390E+02 -.196E+02 0.437E+01 -.630E+01 0.235E+01 0.398E+01 0.213E-04 0.630E-04 0.327E-03 0.543E+02 0.376E+02 -.239E+03 -.598E+02 -.420E+02 0.244E+03 0.548E+01 0.427E+01 -.486E+01 0.427E-04 0.167E-03 0.813E-03 -.327E+02 0.172E+02 -.838E+01 0.390E+02 -.196E+02 0.437E+01 -.630E+01 0.235E+01 0.398E+01 0.213E-04 0.630E-04 0.327E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.194E+02 0.194E+03 -.433E-12 -.355E-12 0.459E-11 0.162E+02 -.194E+02 -.194E+03 -.691E-02 -.953E-03 -.403E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02564 -0.18508 15.16394 -0.032954 -0.014952 0.060199 3.57959 4.76521 15.16394 -0.032954 -0.014952 0.060199 6.73687 9.19295 21.22827 0.007476 -0.032317 -0.037383 3.13164 4.24265 21.22827 0.007476 -0.032317 -0.037383 3.16240 8.16709 19.00015 0.043486 0.110784 -0.029180 4.13553 1.35872 12.86458 0.017396 -0.078173 0.010818 6.76764 3.21679 19.00015 0.043486 0.110784 -0.029180 0.53030 6.30901 12.86458 0.017396 -0.078173 0.010818 0.79370 2.39642 18.88763 0.003422 -0.012742 0.000633 6.65649 7.06094 12.23381 -0.083089 0.065576 -0.006140 4.39894 7.34672 18.88763 0.003422 -0.012742 0.000633 3.05126 2.11064 12.23381 -0.083089 0.065576 -0.006140 3.11295 8.66169 20.49520 -0.033724 -0.016579 0.012055 4.39086 0.05069 12.25377 -0.001646 0.004570 -0.062042 6.71819 3.71139 20.49520 -0.033724 -0.016579 0.012055 0.78563 5.00099 12.25377 -0.001646 0.004570 -0.062042 3.19588 9.36167 18.18453 -0.021060 -0.048560 0.039561 3.73048 1.07227 14.33961 0.015512 -0.004286 0.046824 6.80111 4.41138 18.18453 -0.021060 -0.048560 0.039561 0.12525 6.02257 14.33961 0.015512 -0.004286 0.046824 1.98010 7.30703 18.77590 -0.022696 -0.002476 -0.009715 5.38635 2.19322 12.90787 0.007976 0.048295 0.003809 5.58533 2.35673 18.77590 -0.022696 -0.002476 -0.009715 1.78112 7.14351 12.90787 0.007976 0.048295 0.003809 1.26465 0.61459 16.63974 -0.038834 -0.035046 -0.021207 5.73780 8.68488 14.05840 0.061847 -0.098486 -0.037150 4.86989 5.56489 16.63974 -0.038834 -0.035046 -0.021207 2.13256 3.73458 14.05840 0.061847 -0.098486 -0.037150 1.90542 4.94151 16.50013 -0.044219 -0.014352 -0.051523 5.05996 4.66169 13.86439 0.087800 0.039020 -0.003758 5.51066 -0.00878 16.50013 -0.044219 -0.014352 -0.051523 1.45473 9.61199 13.86439 0.087800 0.039020 -0.003758 0.71227 7.84144 16.00571 -0.027996 -0.016107 -0.003022 6.95722 1.90036 14.84871 0.022628 0.046893 -0.047392 4.31751 2.89114 16.00571 -0.027996 -0.016107 -0.003022 3.35199 6.85065 14.84871 0.022628 0.046893 -0.047392 1.11369 0.60305 20.77862 -0.009976 -0.009086 -0.014298 1.01986 7.81652 21.91418 0.005362 0.019044 0.025700 4.71892 5.55334 20.77862 -0.009976 -0.009086 -0.014298 4.62510 2.86623 21.91418 0.005362 0.019044 0.025700 1.54875 5.49267 20.55559 0.016809 0.018609 -0.010280 1.61997 3.01307 22.01692 0.018608 -0.017548 -0.002587 5.15399 0.54237 20.55559 0.016809 0.018609 -0.010280 5.22521 7.96336 22.01692 0.018608 -0.017548 -0.002587 2.85950 5.35891 23.04840 0.090117 -0.015418 0.000896 3.22056 3.39967 19.39826 0.008229 0.032610 -0.008467 6.46474 0.40862 23.04840 0.090117 -0.015418 0.000896 6.82580 8.34996 19.39826 0.008229 0.032610 -0.008467 1.08631 1.42339 17.14764 0.017121 0.000164 -0.002592 6.12251 8.01131 13.39815 0.031842 -0.001667 0.013081 4.69155 6.37368 17.14764 0.017121 0.000164 -0.002592 2.51728 3.06102 13.39815 0.031842 -0.001667 0.013081 1.98840 0.13652 17.09237 -0.028957 0.045066 0.043164 5.18511 9.22622 13.38871 -0.004169 -0.025127 0.012127 5.59364 5.08681 17.09237 -0.028957 0.045066 0.043164 1.57988 4.27593 13.38871 -0.004169 -0.025127 0.012127 1.20763 4.67868 15.85793 0.018941 0.037786 -0.010781 5.90895 5.16296 14.01422 -0.017151 -0.018553 -0.008988 4.81286 9.62898 15.85793 0.018941 0.037786 -0.010781 2.30371 0.21266 14.01422 -0.017151 -0.018553 -0.008988 1.67567 5.87328 16.69005 0.014254 0.054059 0.034126 5.23879 3.86390 13.30042 -0.027620 -0.028655 -0.022394 5.28091 0.92299 16.69005 0.014254 0.054059 0.034126 1.63356 8.81420 13.30042 -0.027620 -0.028655 -0.022394 1.65779 7.89457 15.74193 -0.001840 0.002742 -0.014115 6.35288 2.00426 14.01151 -0.050823 0.006105 0.004470 5.26303 2.94427 15.74193 -0.001840 0.002742 -0.014115 2.74764 6.95455 14.01151 -0.050823 0.006105 0.004470 0.37410 7.12316 15.33200 -0.008341 -0.022673 -0.016172 0.58733 2.34698 14.59505 0.008596 0.021026 0.023391 3.97934 2.17287 15.33200 -0.008341 -0.022673 -0.016172 4.19257 7.29728 14.59505 0.008596 0.021026 0.023391 0.97199 1.21179 19.98052 0.011035 0.008865 -0.012041 0.92799 6.92927 21.47678 -0.021369 -0.027833 -0.002310 4.57722 6.16208 19.98052 0.011035 0.008865 -0.012041 4.53322 1.97897 21.47678 -0.021369 -0.027833 -0.002310 1.90988 0.04938 20.55608 0.025292 -0.017535 0.001304 1.85648 8.13618 21.46229 0.004205 0.014267 0.024315 5.51512 4.99967 20.55608 0.025292 -0.017535 0.001304 5.46171 3.18588 21.46229 0.004205 0.014267 0.024315 0.74137 4.94654 20.37003 -0.028030 -0.008294 0.014758 0.77960 3.25494 21.53482 -0.022303 0.041249 -0.024837 4.34660 -0.00375 20.37003 -0.028030 -0.008294 0.014758 4.38484 8.20523 21.53482 -0.022303 0.041249 -0.024837 1.72453 6.05596 19.73322 0.006935 0.032826 0.005645 1.66665 2.04410 21.82558 0.021272 -0.006589 -0.001825 5.32976 1.10566 19.73322 0.006935 0.032826 0.005645 5.27189 6.99440 21.82558 0.021272 -0.006589 -0.001825 2.48932 6.25580 22.94060 -0.004722 0.071411 -0.028847 2.41732 3.22068 18.86048 -0.017950 -0.015564 -0.002167 6.09455 1.30550 22.94060 -0.004722 0.071411 -0.028847 6.02255 8.17098 18.86048 -0.017950 -0.015564 -0.002167 -1.39136 -0.06025 23.60305 -0.008045 -0.145771 0.118056 0.41065 8.04747 18.89274 -0.008647 0.013423 -0.003719 2.21387 4.89004 23.60305 -0.008045 -0.145771 0.118056 4.01589 3.09718 18.89274 -0.008647 0.013423 -0.003719 ----------------------------------------------------------------------------------- total drift: -0.000219 0.000467 0.004206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0294887665 eV energy without entropy= -505.0294887665 energy(sigma->0) = -505.02948877 d Force = 0.2419254E-02[-0.727E-04, 0.491E-02] d Energy = 0.2392115E-02 0.271E-04 d Force =-0.7474386E+01[-0.747E+01,-0.748E+01] d Ewald =-0.7474390E+01 0.439E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 485( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2007055E-02 (-0.7588448E-01) number of electron 319.9999984 magnetization augmentation part 24.2931752 magnetization free energy = -0.499580331871E+03 energy without entropy= -0.499580331871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 485( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1563068E-02 (-0.1848654E-02) number of electron 319.9999984 magnetization augmentation part 24.2945638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 0.8789 free energy = -0.499581894939E+03 energy without entropy= -0.499581894939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 485( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1254185E-03 (-0.4690925E-04) number of electron 319.9999984 magnetization augmentation part 24.2940414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 1.0375 1.6677 free energy = -0.499581769520E+03 energy without entropy= -0.499581769520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 485( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2491326E-04 (-0.2816005E-04) number of electron 319.9999984 magnetization augmentation part 24.2937535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.3449 0.9793 0.9793 free energy = -0.499581744607E+03 energy without entropy= -0.499581744607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 485( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7162525E-06 (-0.4911421E-05) number of electron 319.9999984 magnetization augmentation part 24.2937535 magnetization free energy = -0.499581745323E+03 energy without entropy= -0.499581745323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6263 2 -41.6263 3 -44.7227 4 -44.7227 5-100.0950 6 -96.4855 7-100.0950 8 -96.4855 9 -79.8506 10 -75.9803 11 -79.8506 12 -75.9803 13 -80.2079 14 -75.9998 15 -80.2079 16 -75.9998 17 -79.4318 18 -76.4456 19 -79.4318 20 -76.4456 21 -79.8015 22 -76.3411 23 -79.8015 24 -76.3411 25 -78.4817 26 -76.9060 27 -78.4817 28 -76.9060 29 -78.5034 30 -76.8876 31 -78.5034 32 -76.8876 33 -77.6208 34 -77.4247 35 -77.6208 36 -77.4247 37 -80.7985 38 -80.7154 39 -80.7985 40 -80.7154 41 -80.7211 42 -80.7075 43 -80.7211 44 -80.7075 45 -81.3932 46 -79.9540 47 -81.3932 48 -79.9540 49 -42.4799 50 -39.8240 51 -42.4799 52 -39.8240 53 -42.2190 54 -39.7508 55 -42.2190 56 -39.7508 57 -42.0193 58 -40.1928 59 -42.0193 60 -40.1928 61 -42.2580 62 -40.1800 63 -42.2580 64 -40.1800 65 -41.5817 66 -39.9409 67 -41.5817 68 -39.9409 69 -40.1542 70 -41.1251 71 -40.1542 72 -41.1251 73 -43.6763 74 -44.2146 75 -43.6763 76 -44.2146 77 -44.2101 78 -44.0412 79 -44.2101 80 -44.0412 81 -44.1891 82 -44.0692 83 -44.1891 84 -44.0692 85 -43.5856 86 -44.2379 87 -43.5856 88 -44.2379 89 -45.1325 90 -43.3928 91 -45.1325 92 -43.3928 93 -45.2189 94 -43.2476 95 -45.2189 96 -43.2476 E-fermi : -2.0878 XC(G=0): -4.1981 alpha+bet : -3.1374 Fermi energy: -2.0877576013 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5646 2.00000 2 -28.5459 2.00000 3 -26.1467 2.00000 4 -26.1231 2.00000 5 -25.7283 2.00000 6 -25.6456 2.00000 7 -25.5521 2.00000 8 -25.4927 2.00000 9 -25.4796 2.00000 10 -25.2544 2.00000 11 -25.1360 2.00000 12 -25.0920 2.00000 13 -24.9638 2.00000 14 -24.9392 2.00000 15 -24.6615 2.00000 16 -24.6547 2.00000 17 -24.4230 2.00000 18 -24.4014 2.00000 19 -24.3851 2.00000 20 -24.3584 2.00000 21 -24.1538 2.00000 22 -24.0666 2.00000 23 -23.2904 2.00000 24 -23.2599 2.00000 25 -23.1907 2.00000 26 -23.1848 2.00000 27 -22.3130 2.00000 28 -22.3023 2.00000 29 -22.0041 2.00000 30 -22.0036 2.00000 31 -21.6736 2.00000 32 -21.5846 2.00000 33 -21.4872 2.00000 34 -21.4588 2.00000 35 -20.8981 2.00000 36 -20.7242 2.00000 37 -20.7127 2.00000 38 -20.6145 2.00000 39 -20.5173 2.00000 40 -20.4755 2.00000 41 -14.8506 2.00000 42 -14.4866 2.00000 43 -13.9614 2.00000 44 -13.8524 2.00000 45 -13.7880 2.00000 46 -13.7547 2.00000 47 -13.5301 2.00000 48 -13.2223 2.00000 49 -12.9450 2.00000 50 -12.8650 2.00000 51 -12.8429 2.00000 52 -12.8238 2.00000 53 -12.6380 2.00000 54 -12.6211 2.00000 55 -12.0039 2.00000 56 -11.8741 2.00000 57 -11.8155 2.00000 58 -11.6828 2.00000 59 -11.6517 2.00000 60 -11.2424 2.00000 61 -11.1900 2.00000 62 -11.1536 2.00000 63 -11.1503 2.00000 64 -11.0112 2.00000 65 -10.8904 2.00000 66 -10.8803 2.00000 67 -10.7459 2.00000 68 -10.6857 2.00000 69 -10.5544 2.00000 70 -10.5495 2.00000 71 -10.3903 2.00000 72 -10.3616 2.00000 73 -10.2900 2.00000 74 -10.2476 2.00000 75 -10.2068 2.00000 76 -10.0624 2.00000 77 -10.0026 2.00000 78 -9.8717 2.00000 79 -9.8174 2.00000 80 -9.8116 2.00000 81 -9.7740 2.00000 82 -9.6907 2.00000 83 -9.5141 2.00000 84 -9.4162 2.00000 85 -9.0484 2.00000 86 -8.9777 2.00000 87 -8.8442 2.00000 88 -8.6488 2.00000 89 -8.5638 2.00000 90 -8.5254 2.00000 91 -8.4825 2.00000 92 -8.4540 2.00000 93 -8.3942 2.00000 94 -8.3742 2.00000 95 -8.3297 2.00000 96 -8.2461 2.00000 97 -8.2443 2.00000 98 -8.1391 2.00000 99 -8.0223 2.00000 100 -8.0093 2.00000 101 -8.0011 2.00000 102 -7.9496 2.00000 103 -7.9340 2.00000 104 -7.8861 2.00000 105 -7.8632 2.00000 106 -7.8584 2.00000 107 -7.7766 2.00000 108 -7.7691 2.00000 109 -7.7283 2.00000 110 -7.6862 2.00000 111 -7.5978 2.00000 112 -7.5761 2.00000 113 -7.5308 2.00000 114 -7.4857 2.00000 115 -7.4274 2.00000 116 -7.2433 2.00000 117 -7.1229 2.00000 118 -6.9790 2.00000 119 -6.9696 2.00000 120 -6.7968 2.00000 121 -6.7681 2.00000 122 -6.7524 2.00000 123 -6.7339 2.00000 124 -6.6725 2.00000 125 -6.4815 2.00000 126 -6.4214 2.00000 127 -6.2959 2.00000 128 -6.2750 2.00000 129 -6.2426 2.00000 130 -6.2107 2.00000 131 -6.0643 2.00000 132 -6.0102 2.00000 133 -5.4800 2.00000 134 -5.4164 2.00000 135 -5.3313 2.00000 136 -5.2581 2.00000 137 -5.2333 2.00000 138 -5.1522 2.00000 139 -5.0479 2.00000 140 -4.8301 2.00000 141 -4.7485 2.00000 142 -4.6876 2.00000 143 -4.5583 2.00000 144 -4.5557 2.00000 145 -4.4059 2.00000 146 -4.3918 2.00000 147 -4.2404 2.00000 148 -4.2320 2.00000 149 -4.2005 2.00000 150 -4.1467 2.00000 151 -4.0732 2.00000 152 -4.0644 2.00000 153 -3.7622 2.00000 154 -3.6814 2.00000 155 -2.7686 2.00000 156 -2.7390 2.00000 157 -2.6672 2.00000 158 -2.5607 2.00000 159 -2.4228 2.00000 160 -2.4056 2.00000 161 -1.3000 0.00000 162 0.0630 0.00000 163 0.2319 0.00000 164 0.6282 0.00000 165 1.2097 0.00000 166 1.4555 0.00000 167 1.9170 0.00000 168 1.9473 0.00000 169 2.0173 0.00000 170 2.1183 0.00000 171 2.1625 0.00000 172 2.3618 0.00000 173 2.5048 0.00000 174 2.5452 0.00000 175 2.6673 0.00000 176 2.8240 0.00000 177 2.9224 0.00000 178 2.9278 0.00000 179 3.0108 0.00000 180 3.1081 0.00000 181 3.1460 0.00000 182 3.2460 0.00000 183 3.3106 0.00000 184 3.3870 0.00000 185 3.4400 0.00000 186 3.5925 0.00000 187 3.6514 0.00000 188 3.7911 0.00000 189 3.8626 0.00000 190 3.9222 0.00000 191 3.9581 0.00000 192 4.0551 0.00000 193 4.1145 0.00000 194 4.1626 0.00000 195 4.2260 0.00000 196 4.2979 0.00000 197 4.3199 0.00000 198 4.4879 0.00000 199 4.5047 0.00000 200 4.6206 0.00000 201 4.8854 0.00000 202 4.9645 0.00000 203 5.1044 0.00000 204 5.1215 0.00000 205 5.1746 0.00000 206 5.1753 0.00000 207 5.2671 0.00000 208 5.3221 0.00000 209 5.3750 0.00000 210 5.4055 0.00000 211 5.4305 0.00000 212 5.5027 0.00000 213 5.5119 0.00000 214 5.5392 0.00000 215 5.6290 0.00000 216 5.6615 0.00000 217 5.6842 0.00000 218 5.7787 0.00000 219 5.7837 0.00000 220 5.8137 0.00000 221 5.8220 0.00000 222 5.9186 0.00000 223 6.0427 0.00000 224 6.0702 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5579 2.00000 2 -28.5485 2.00000 3 -26.1394 2.00000 4 -26.1276 2.00000 5 -25.7161 2.00000 6 -25.6783 2.00000 7 -25.5299 2.00000 8 -25.4955 2.00000 9 -25.4403 2.00000 10 -25.3226 2.00000 11 -25.1313 2.00000 12 -25.1094 2.00000 13 -24.9570 2.00000 14 -24.9447 2.00000 15 -24.7120 2.00000 16 -24.7008 2.00000 17 -24.4707 2.00000 18 -24.4541 2.00000 19 -24.2591 2.00000 20 -24.2422 2.00000 21 -24.1350 2.00000 22 -24.0746 2.00000 23 -23.2837 2.00000 24 -23.2684 2.00000 25 -23.1893 2.00000 26 -23.1864 2.00000 27 -22.3075 2.00000 28 -22.3023 2.00000 29 -22.0278 2.00000 30 -22.0258 2.00000 31 -21.6405 2.00000 32 -21.5504 2.00000 33 -21.5223 2.00000 34 -21.4585 2.00000 35 -20.8390 2.00000 36 -20.7523 2.00000 37 -20.6943 2.00000 38 -20.6436 2.00000 39 -20.5123 2.00000 40 -20.4935 2.00000 41 -14.8194 2.00000 42 -14.6529 2.00000 43 -13.9535 2.00000 44 -13.8892 2.00000 45 -13.7913 2.00000 46 -13.7711 2.00000 47 -13.3964 2.00000 48 -13.2711 2.00000 49 -13.1191 2.00000 50 -13.1099 2.00000 51 -12.8285 2.00000 52 -12.8054 2.00000 53 -12.5659 2.00000 54 -12.5087 2.00000 55 -11.9454 2.00000 56 -11.9330 2.00000 57 -11.6211 2.00000 58 -11.5498 2.00000 59 -11.5431 2.00000 60 -11.3001 2.00000 61 -11.1813 2.00000 62 -11.1507 2.00000 63 -11.1238 2.00000 64 -11.0576 2.00000 65 -10.8838 2.00000 66 -10.8598 2.00000 67 -10.7797 2.00000 68 -10.6806 2.00000 69 -10.5128 2.00000 70 -10.5106 2.00000 71 -10.3149 2.00000 72 -10.2875 2.00000 73 -10.2359 2.00000 74 -10.2034 2.00000 75 -10.1710 2.00000 76 -10.1195 2.00000 77 -10.0686 2.00000 78 -9.9867 2.00000 79 -9.8299 2.00000 80 -9.7610 2.00000 81 -9.7574 2.00000 82 -9.6549 2.00000 83 -9.4786 2.00000 84 -9.4534 2.00000 85 -9.0763 2.00000 86 -9.0286 2.00000 87 -8.8104 2.00000 88 -8.6914 2.00000 89 -8.6099 2.00000 90 -8.5477 2.00000 91 -8.4648 2.00000 92 -8.3827 2.00000 93 -8.3614 2.00000 94 -8.3269 2.00000 95 -8.2739 2.00000 96 -8.2417 2.00000 97 -8.1782 2.00000 98 -8.1340 2.00000 99 -8.1178 2.00000 100 -8.0620 2.00000 101 -8.0431 2.00000 102 -8.0035 2.00000 103 -7.9943 2.00000 104 -7.9689 2.00000 105 -7.8898 2.00000 106 -7.8044 2.00000 107 -7.7896 2.00000 108 -7.7177 2.00000 109 -7.6920 2.00000 110 -7.6570 2.00000 111 -7.6083 2.00000 112 -7.5942 2.00000 113 -7.5410 2.00000 114 -7.5317 2.00000 115 -7.4656 2.00000 116 -7.4490 2.00000 117 -7.0527 2.00000 118 -7.0254 2.00000 119 -6.8704 2.00000 120 -6.8062 2.00000 121 -6.7692 2.00000 122 -6.7478 2.00000 123 -6.6589 2.00000 124 -6.6219 2.00000 125 -6.4797 2.00000 126 -6.4323 2.00000 127 -6.3619 2.00000 128 -6.3335 2.00000 129 -6.2317 2.00000 130 -6.2091 2.00000 131 -6.1196 2.00000 132 -6.0980 2.00000 133 -5.4971 2.00000 134 -5.4561 2.00000 135 -5.3204 2.00000 136 -5.2494 2.00000 137 -5.1845 2.00000 138 -5.1426 2.00000 139 -4.9795 2.00000 140 -4.8770 2.00000 141 -4.7414 2.00000 142 -4.7245 2.00000 143 -4.5791 2.00000 144 -4.5764 2.00000 145 -4.4391 2.00000 146 -4.4312 2.00000 147 -4.2691 2.00000 148 -4.2537 2.00000 149 -4.1756 2.00000 150 -4.1129 2.00000 151 -4.0542 2.00000 152 -4.0358 2.00000 153 -3.7359 2.00000 154 -3.6926 2.00000 155 -2.7569 2.00000 156 -2.7439 2.00000 157 -2.6394 2.00000 158 -2.5854 2.00000 159 -2.4241 2.00000 160 -2.4140 2.00000 161 -0.9054 0.00000 162 -0.0866 0.00000 163 0.5685 0.00000 164 0.6846 0.00000 165 0.9703 0.00000 166 1.4379 0.00000 167 1.6546 0.00000 168 1.7602 0.00000 169 1.9334 0.00000 170 2.1838 0.00000 171 2.2566 0.00000 172 2.4268 0.00000 173 2.5627 0.00000 174 2.6107 0.00000 175 2.6443 0.00000 176 2.7365 0.00000 177 2.8855 0.00000 178 3.0013 0.00000 179 3.0903 0.00000 180 3.1495 0.00000 181 3.1691 0.00000 182 3.2132 0.00000 183 3.3840 0.00000 184 3.4279 0.00000 185 3.4510 0.00000 186 3.5935 0.00000 187 3.6134 0.00000 188 3.6448 0.00000 189 3.7728 0.00000 190 3.8989 0.00000 191 4.0960 0.00000 192 4.1486 0.00000 193 4.2422 0.00000 194 4.3104 0.00000 195 4.3373 0.00000 196 4.4599 0.00000 197 4.4819 0.00000 198 4.5191 0.00000 199 4.6119 0.00000 200 4.6856 0.00000 201 4.7103 0.00000 202 4.8649 0.00000 203 4.9220 0.00000 204 5.0036 0.00000 205 5.0172 0.00000 206 5.1800 0.00000 207 5.2027 0.00000 208 5.2474 0.00000 209 5.2778 0.00000 210 5.3254 0.00000 211 5.3409 0.00000 212 5.3994 0.00000 213 5.5268 0.00000 214 5.6121 0.00000 215 5.6639 0.00000 216 5.6777 0.00000 217 5.7530 0.00000 218 5.8033 0.00000 219 5.8189 0.00000 220 5.8740 0.00000 221 5.9232 0.00000 222 5.9363 0.00000 223 5.9923 0.00000 224 6.0553 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5553 2.00000 2 -28.5553 2.00000 3 -26.1341 2.00000 4 -26.1341 2.00000 5 -25.6859 2.00000 6 -25.6859 2.00000 7 -25.5775 2.00000 8 -25.5775 2.00000 9 -25.2800 2.00000 10 -25.2800 2.00000 11 -25.1529 2.00000 12 -25.1529 2.00000 13 -24.9516 2.00000 14 -24.9516 2.00000 15 -24.6568 2.00000 16 -24.6568 2.00000 17 -24.4103 2.00000 18 -24.4103 2.00000 19 -24.3720 2.00000 20 -24.3720 2.00000 21 -24.1077 2.00000 22 -24.1077 2.00000 23 -23.2756 2.00000 24 -23.2756 2.00000 25 -23.1879 2.00000 26 -23.1879 2.00000 27 -22.3073 2.00000 28 -22.3073 2.00000 29 -22.0040 2.00000 30 -22.0040 2.00000 31 -21.5880 2.00000 32 -21.5880 2.00000 33 -21.5289 2.00000 34 -21.5289 2.00000 35 -20.7973 2.00000 36 -20.7973 2.00000 37 -20.6604 2.00000 38 -20.6604 2.00000 39 -20.4985 2.00000 40 -20.4985 2.00000 41 -14.7160 2.00000 42 -14.7160 2.00000 43 -13.8512 2.00000 44 -13.8512 2.00000 45 -13.6691 2.00000 46 -13.6691 2.00000 47 -13.5017 2.00000 48 -13.5017 2.00000 49 -12.9166 2.00000 50 -12.9166 2.00000 51 -12.8038 2.00000 52 -12.8038 2.00000 53 -12.6796 2.00000 54 -12.6796 2.00000 55 -11.8929 2.00000 56 -11.8929 2.00000 57 -11.7215 2.00000 58 -11.7215 2.00000 59 -11.4832 2.00000 60 -11.4832 2.00000 61 -11.1687 2.00000 62 -11.1687 2.00000 63 -11.0908 2.00000 64 -11.0908 2.00000 65 -10.8516 2.00000 66 -10.8516 2.00000 67 -10.7930 2.00000 68 -10.7930 2.00000 69 -10.5265 2.00000 70 -10.5265 2.00000 71 -10.3658 2.00000 72 -10.3658 2.00000 73 -10.2480 2.00000 74 -10.2480 2.00000 75 -10.1519 2.00000 76 -10.1519 2.00000 77 -9.8544 2.00000 78 -9.8544 2.00000 79 -9.8387 2.00000 80 -9.8387 2.00000 81 -9.8013 2.00000 82 -9.8013 2.00000 83 -9.3899 2.00000 84 -9.3899 2.00000 85 -9.1254 2.00000 86 -9.1254 2.00000 87 -8.6961 2.00000 88 -8.6961 2.00000 89 -8.5431 2.00000 90 -8.5431 2.00000 91 -8.4352 2.00000 92 -8.4352 2.00000 93 -8.3557 2.00000 94 -8.3557 2.00000 95 -8.2740 2.00000 96 -8.2740 2.00000 97 -8.1478 2.00000 98 -8.1478 2.00000 99 -8.0181 2.00000 100 -8.0181 2.00000 101 -8.0090 2.00000 102 -8.0090 2.00000 103 -7.9119 2.00000 104 -7.9119 2.00000 105 -7.8572 2.00000 106 -7.8572 2.00000 107 -7.7831 2.00000 108 -7.7831 2.00000 109 -7.7259 2.00000 110 -7.7259 2.00000 111 -7.5757 2.00000 112 -7.5757 2.00000 113 -7.5298 2.00000 114 -7.5298 2.00000 115 -7.4232 2.00000 116 -7.4232 2.00000 117 -7.0898 2.00000 118 -7.0898 2.00000 119 -6.8922 2.00000 120 -6.8922 2.00000 121 -6.7454 2.00000 122 -6.7454 2.00000 123 -6.6284 2.00000 124 -6.6284 2.00000 125 -6.3985 2.00000 126 -6.3985 2.00000 127 -6.3210 2.00000 128 -6.3210 2.00000 129 -6.2335 2.00000 130 -6.2335 2.00000 131 -6.0444 2.00000 132 -6.0444 2.00000 133 -5.4326 2.00000 134 -5.4326 2.00000 135 -5.2960 2.00000 136 -5.2960 2.00000 137 -5.1972 2.00000 138 -5.1972 2.00000 139 -4.9437 2.00000 140 -4.9437 2.00000 141 -4.6807 2.00000 142 -4.6807 2.00000 143 -4.5844 2.00000 144 -4.5844 2.00000 145 -4.3918 2.00000 146 -4.3918 2.00000 147 -4.2638 2.00000 148 -4.2638 2.00000 149 -4.1429 2.00000 150 -4.1429 2.00000 151 -4.0891 2.00000 152 -4.0891 2.00000 153 -3.7235 2.00000 154 -3.7235 2.00000 155 -2.7494 2.00000 156 -2.7494 2.00000 157 -2.6141 2.00000 158 -2.6141 2.00000 159 -2.4205 2.00000 160 -2.4205 2.00000 161 -0.8276 0.00000 162 -0.8276 0.00000 163 0.6336 0.00000 164 0.6336 0.00000 165 1.5153 0.00000 166 1.5153 0.00000 167 1.6973 0.00000 168 1.6973 0.00000 169 2.0520 0.00000 170 2.0520 0.00000 171 2.3485 0.00000 172 2.3485 0.00000 173 2.6572 0.00000 174 2.6572 0.00000 175 2.6875 0.00000 176 2.6875 0.00000 177 2.9175 0.00000 178 2.9175 0.00000 179 3.0544 0.00000 180 3.0544 0.00000 181 3.1498 0.00000 182 3.1498 0.00000 183 3.3487 0.00000 184 3.3487 0.00000 185 3.4904 0.00000 186 3.4904 0.00000 187 3.6312 0.00000 188 3.6312 0.00000 189 3.8502 0.00000 190 3.8502 0.00000 191 4.0075 0.00000 192 4.0075 0.00000 193 4.3397 0.00000 194 4.3397 0.00000 195 4.4021 0.00000 196 4.4021 0.00000 197 4.4906 0.00000 198 4.4906 0.00000 199 4.6199 0.00000 200 4.6199 0.00000 201 4.8172 0.00000 202 4.8172 0.00000 203 4.9360 0.00000 204 4.9360 0.00000 205 5.0105 0.00000 206 5.0105 0.00000 207 5.2171 0.00000 208 5.2171 0.00000 209 5.3622 0.00000 210 5.3622 0.00000 211 5.4605 0.00000 212 5.4605 0.00000 213 5.5016 0.00000 214 5.5016 0.00000 215 5.6458 0.00000 216 5.6458 0.00000 217 5.7697 0.00000 218 5.7697 0.00000 219 5.9352 0.00000 220 5.9352 0.00000 221 5.9925 0.00000 222 5.9925 0.00000 223 6.0643 0.00000 224 6.0643 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5539 2.00000 2 -28.5525 2.00000 3 -26.1337 2.00000 4 -26.1312 2.00000 5 -25.6878 2.00000 6 -25.6695 2.00000 7 -25.6068 2.00000 8 -25.5795 2.00000 9 -25.2666 2.00000 10 -25.2634 2.00000 11 -25.1856 2.00000 12 -25.1605 2.00000 13 -24.9543 2.00000 14 -24.9475 2.00000 15 -24.7258 2.00000 16 -24.7062 2.00000 17 -24.4708 2.00000 18 -24.4468 2.00000 19 -24.2546 2.00000 20 -24.2458 2.00000 21 -24.1066 2.00000 22 -24.0980 2.00000 23 -23.2817 2.00000 24 -23.2691 2.00000 25 -23.1890 2.00000 26 -23.1884 2.00000 27 -22.3094 2.00000 28 -22.3007 2.00000 29 -22.0386 2.00000 30 -22.0174 2.00000 31 -21.6485 2.00000 32 -21.5597 2.00000 33 -21.4970 2.00000 34 -21.4484 2.00000 35 -20.8772 2.00000 36 -20.7651 2.00000 37 -20.6753 2.00000 38 -20.6258 2.00000 39 -20.5212 2.00000 40 -20.4854 2.00000 41 -14.7638 2.00000 42 -14.7443 2.00000 43 -13.8718 2.00000 44 -13.8652 2.00000 45 -13.7568 2.00000 46 -13.7338 2.00000 47 -13.4460 2.00000 48 -13.4180 2.00000 49 -13.1192 2.00000 50 -13.0859 2.00000 51 -12.8411 2.00000 52 -12.8182 2.00000 53 -12.5608 2.00000 54 -12.5198 2.00000 55 -11.8737 2.00000 56 -11.7775 2.00000 57 -11.7138 2.00000 58 -11.6764 2.00000 59 -11.4732 2.00000 60 -11.3211 2.00000 61 -11.2051 2.00000 62 -11.1274 2.00000 63 -11.1129 2.00000 64 -11.0776 2.00000 65 -10.8546 2.00000 66 -10.8466 2.00000 67 -10.8154 2.00000 68 -10.7108 2.00000 69 -10.5709 2.00000 70 -10.3954 2.00000 71 -10.3511 2.00000 72 -10.2351 2.00000 73 -10.2097 2.00000 74 -10.1959 2.00000 75 -10.1697 2.00000 76 -10.1614 2.00000 77 -10.0157 2.00000 78 -9.9917 2.00000 79 -9.8309 2.00000 80 -9.7730 2.00000 81 -9.7459 2.00000 82 -9.7446 2.00000 83 -9.4584 2.00000 84 -9.3832 2.00000 85 -9.2090 2.00000 86 -9.0165 2.00000 87 -8.7395 2.00000 88 -8.7315 2.00000 89 -8.6381 2.00000 90 -8.5858 2.00000 91 -8.4374 2.00000 92 -8.4135 2.00000 93 -8.3401 2.00000 94 -8.3340 2.00000 95 -8.2531 2.00000 96 -8.2491 2.00000 97 -8.1690 2.00000 98 -8.1542 2.00000 99 -8.1128 2.00000 100 -8.0988 2.00000 101 -8.0890 2.00000 102 -7.9829 2.00000 103 -7.9814 2.00000 104 -7.8742 2.00000 105 -7.8530 2.00000 106 -7.8050 2.00000 107 -7.7882 2.00000 108 -7.7088 2.00000 109 -7.6992 2.00000 110 -7.6571 2.00000 111 -7.6225 2.00000 112 -7.6103 2.00000 113 -7.5522 2.00000 114 -7.5130 2.00000 115 -7.4431 2.00000 116 -7.3099 2.00000 117 -7.1171 2.00000 118 -7.0212 2.00000 119 -6.9896 2.00000 120 -6.8220 2.00000 121 -6.7729 2.00000 122 -6.7582 2.00000 123 -6.6684 2.00000 124 -6.5319 2.00000 125 -6.4690 2.00000 126 -6.4142 2.00000 127 -6.3886 2.00000 128 -6.3832 2.00000 129 -6.2287 2.00000 130 -6.2102 2.00000 131 -6.1090 2.00000 132 -6.0983 2.00000 133 -5.5293 2.00000 134 -5.4336 2.00000 135 -5.3252 2.00000 136 -5.2306 2.00000 137 -5.1696 2.00000 138 -5.1596 2.00000 139 -4.9907 2.00000 140 -4.8881 2.00000 141 -4.7110 2.00000 142 -4.7092 2.00000 143 -4.6086 2.00000 144 -4.5929 2.00000 145 -4.5122 2.00000 146 -4.3658 2.00000 147 -4.2363 2.00000 148 -4.2196 2.00000 149 -4.1581 2.00000 150 -4.1513 2.00000 151 -4.1203 2.00000 152 -4.0007 2.00000 153 -3.7330 2.00000 154 -3.6919 2.00000 155 -2.7507 2.00000 156 -2.7496 2.00000 157 -2.6579 2.00000 158 -2.5635 2.00000 159 -2.4353 2.00000 160 -2.3987 2.00000 161 -0.5374 0.00000 162 -0.4978 0.00000 163 0.4441 0.00000 164 0.5773 0.00000 165 1.1386 0.00000 166 1.1986 0.00000 167 1.7877 0.00000 168 1.9529 0.00000 169 2.0902 0.00000 170 2.1544 0.00000 171 2.2664 0.00000 172 2.4286 0.00000 173 2.5612 0.00000 174 2.5907 0.00000 175 2.7838 0.00000 176 2.8089 0.00000 177 2.9142 0.00000 178 2.9802 0.00000 179 3.1158 0.00000 180 3.1624 0.00000 181 3.2199 0.00000 182 3.2487 0.00000 183 3.3925 0.00000 184 3.4055 0.00000 185 3.4697 0.00000 186 3.5931 0.00000 187 3.6097 0.00000 188 3.6945 0.00000 189 3.7371 0.00000 190 3.7805 0.00000 191 3.9747 0.00000 192 4.0377 0.00000 193 4.1755 0.00000 194 4.2256 0.00000 195 4.3166 0.00000 196 4.4177 0.00000 197 4.5611 0.00000 198 4.5739 0.00000 199 4.7011 0.00000 200 4.7179 0.00000 201 4.8297 0.00000 202 4.8358 0.00000 203 4.8725 0.00000 204 4.9098 0.00000 205 4.9847 0.00000 206 5.0886 0.00000 207 5.1140 0.00000 208 5.1778 0.00000 209 5.2655 0.00000 210 5.3756 0.00000 211 5.4159 0.00000 212 5.4612 0.00000 213 5.5483 0.00000 214 5.5522 0.00000 215 5.5922 0.00000 216 5.5992 0.00000 217 5.6731 0.00000 218 5.7314 0.00000 219 5.7634 0.00000 220 5.8181 0.00000 221 5.8209 0.00000 222 5.9132 0.00000 223 5.9347 0.00000 224 6.0027 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 0.000 0.002 -0.002 0.000 0.005 -0.004 9.686 30.974 0.000 0.008 -0.008 0.001 0.018 -0.016 0.000 0.000 6.912 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.008 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.347 0.000 0.001 10.348 -0.001 -0.001 14.570 -0.002 -0.002 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.569 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.003 0.000 0.008 0.003 0.001 0.003 0.001 -0.006 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 -0.001 -0.035 0.027 -0.000 0.004 -0.004 0.003 0.014 -0.009 -0.021 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.001 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.012 -0.035 0.001 0.007 0.099 -0.012 -0.001 -0.011 0.002 -0.006 -0.003 0.000 0.013 -0.006 0.027 -0.002 0.002 -0.012 0.114 -0.000 0.001 -0.013 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.003 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.014 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.021 0.001 -0.006 0.013 -0.015 0.000 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.012 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288180 Edisp (eV): -5.45148 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81886.04156 82372.15544-88976.64081 -379.09967 220.71324 519.73073 Hartree 86621.00551 86994.68722-81112.01234 -244.95470 85.42933 310.91980 E(xc) -1471.48645 -1470.85993 -1474.04422 -0.63397 0.64060 1.52749 Local ************************165725.24527 610.83306 -263.57097 -795.07003 n-local -841.88586 -835.29711 -859.65893 -1.81482 -2.74505 1.51963 augment 207.59728 208.26150 219.89450 0.75344 -2.91302 -2.06048 Kinetic 6078.85054 6077.55324 6269.47153 13.34466 -38.22526 -35.52891 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81718 -6.84446 -5.89951 0.13202 -0.13764 0.06067 ------------------------------------------------------------------------------------- Total 5.87481 3.49906 -0.90586 -1.43997 -0.80876 1.09889 in kB 5.07115 3.02040 -0.78194 -1.24298 -0.69812 0.94857 external pressure = 2.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.470E+01 -.197E+01 0.152E+03 -.379E+01 0.193E+01 -.153E+03 -.963E+00 0.154E-01 0.119E+01 0.281E-03 -.161E-03 -.421E-03 0.470E+01 -.197E+01 0.152E+03 -.379E+01 0.193E+01 -.153E+03 -.963E+00 0.154E-01 0.119E+01 0.281E-03 -.161E-03 -.421E-03 -.554E+01 0.187E+01 -.290E+03 0.537E+01 -.236E+01 0.288E+03 0.194E+00 0.464E+00 0.110E+01 0.317E-03 0.232E-05 0.334E-03 -.554E+01 0.187E+01 -.290E+03 0.537E+01 -.236E+01 0.288E+03 0.194E+00 0.464E+00 0.110E+01 0.317E-03 0.232E-05 0.334E-03 -.239E+01 -.154E+01 -.298E+03 0.201E+01 0.327E+01 0.292E+03 0.382E+00 -.169E+01 0.591E+01 -.334E-03 0.552E-03 -.166E-02 -.362E+01 0.358E+01 0.994E+03 0.192E+01 -.443E+01 -.998E+03 0.166E+01 0.833E+00 0.421E+01 0.462E-03 -.416E-03 -.163E-02 -.239E+01 -.154E+01 -.298E+03 0.201E+01 0.327E+01 0.292E+03 0.382E+00 -.169E+01 0.591E+01 -.334E-03 0.552E-03 -.166E-02 -.362E+01 0.358E+01 0.994E+03 0.192E+01 -.443E+01 -.998E+03 0.166E+01 0.833E+00 0.421E+01 0.462E-03 -.416E-03 -.163E-02 -.190E+03 0.123E+03 -.227E+03 0.227E+03 -.145E+03 0.220E+03 -.362E+02 0.228E+02 0.719E+01 -.118E-02 0.210E-02 0.762E-03 0.209E+03 -.113E+03 0.123E+04 -.245E+03 0.135E+03 -.126E+04 0.355E+02 -.219E+02 0.273E+02 -.928E-02 -.145E-02 -.584E-02 -.190E+03 0.123E+03 -.227E+03 0.227E+03 -.145E+03 0.220E+03 -.362E+02 0.228E+02 0.719E+01 -.118E-02 0.210E-02 0.762E-03 0.209E+03 -.113E+03 0.123E+04 -.245E+03 0.135E+03 -.126E+04 0.355E+02 -.219E+02 0.273E+02 -.928E-02 -.145E-02 -.584E-02 0.102E+02 -.823E+02 -.883E+03 -.111E+02 0.923E+02 0.913E+03 0.814E+00 -.998E+01 -.303E+02 -.232E-02 0.278E-03 0.296E-03 -.278E+02 0.235E+03 0.122E+04 0.333E+02 -.276E+03 -.125E+04 -.553E+01 0.416E+02 0.266E+02 0.406E-02 -.499E-02 -.401E-02 0.102E+02 -.823E+02 -.883E+03 -.111E+02 0.923E+02 0.913E+03 0.814E+00 -.998E+01 -.303E+02 -.232E-02 0.278E-03 0.296E-03 -.278E+02 0.235E+03 0.122E+04 0.333E+02 -.276E+03 -.125E+04 -.553E+01 0.416E+02 0.266E+02 0.406E-02 -.499E-02 -.401E-02 -.208E+02 -.212E+03 0.665E+01 0.250E+02 0.254E+03 -.357E+02 -.428E+01 -.420E+02 0.291E+02 -.936E-03 -.166E-02 0.305E-02 0.827E+02 0.739E+02 0.444E+03 -.919E+02 -.843E+02 -.412E+03 0.927E+01 0.105E+02 -.320E+02 0.414E-03 -.710E-02 0.491E-02 -.208E+02 -.212E+03 0.665E+01 0.250E+02 0.254E+03 -.357E+02 -.428E+01 -.420E+02 0.291E+02 -.936E-03 -.166E-02 0.305E-02 0.827E+02 0.739E+02 0.444E+03 -.919E+02 -.843E+02 -.412E+03 0.927E+01 0.105E+02 -.320E+02 0.414E-03 -.710E-02 0.491E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.348E+02 0.251E+02 0.130E+02 -.369E-03 0.242E-02 -.127E-02 -.226E+03 -.122E+03 0.104E+04 0.259E+03 0.145E+03 -.105E+04 -.333E+02 -.226E+02 0.776E+01 0.425E-02 0.274E-02 -.256E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.348E+02 0.251E+02 0.130E+02 -.369E-03 0.242E-02 -.127E-02 -.226E+03 -.122E+03 0.104E+04 0.259E+03 0.145E+03 -.105E+04 -.333E+02 -.226E+02 0.776E+01 0.425E-02 0.274E-02 -.256E-02 -.342E+01 -.180E+02 0.182E+03 -.123E+02 0.713E+01 -.215E+03 0.157E+02 0.109E+02 0.329E+02 -.444E-02 -.454E-02 -.880E-03 0.179E+02 0.183E+02 0.649E+03 -.182E+02 -.180E+02 -.618E+03 0.331E+00 -.431E+00 -.312E+02 0.612E-02 -.226E-03 -.965E-03 -.342E+01 -.180E+02 0.182E+03 -.123E+02 0.713E+01 -.215E+03 0.157E+02 0.109E+02 0.329E+02 -.444E-02 -.454E-02 -.880E-03 0.179E+02 0.183E+02 0.649E+03 -.182E+02 -.180E+02 -.618E+03 0.331E+00 -.431E+00 -.312E+02 0.612E-02 -.226E-03 -.965E-03 -.270E+02 0.612E+02 0.121E+03 0.553E+02 -.861E+02 -.102E+03 -.283E+02 0.249E+02 -.190E+02 -.333E-02 -.235E-02 -.887E-02 0.529E+02 -.475E+02 0.789E+03 -.798E+02 0.581E+02 -.783E+03 0.270E+02 -.106E+02 -.592E+01 0.470E-02 0.262E-02 -.215E-02 -.270E+02 0.612E+02 0.121E+03 0.553E+02 -.861E+02 -.102E+03 -.283E+02 0.249E+02 -.190E+02 -.333E-02 -.235E-02 -.887E-02 0.529E+02 -.475E+02 0.789E+03 -.798E+02 0.581E+02 -.783E+03 0.270E+02 -.106E+02 -.592E+01 0.470E-02 0.262E-02 -.215E-02 0.537E+02 -.274E+02 0.179E+03 -.765E+02 0.398E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.536E-02 0.149E-02 -.105E-02 -.487E+02 -.195E+02 0.492E+03 0.354E+02 0.731E+01 -.464E+03 0.134E+02 0.122E+02 -.287E+02 0.520E-02 0.447E-02 0.346E-04 0.537E+02 -.274E+02 0.179E+03 -.765E+02 0.398E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.536E-02 0.149E-02 -.105E-02 -.487E+02 -.195E+02 0.492E+03 0.354E+02 0.731E+01 -.464E+03 0.134E+02 0.122E+02 -.287E+02 0.520E-02 0.447E-02 0.346E-04 -.596E+01 0.439E+00 -.814E+03 -.111E+02 0.246E+01 0.843E+03 0.171E+02 -.290E+01 -.284E+02 -.110E-02 -.272E-02 0.901E-03 0.491E+02 -.963E+01 -.110E+04 -.678E+02 0.249E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.394E-02 0.365E-03 0.383E-02 -.596E+01 0.439E+00 -.814E+03 -.111E+02 0.246E+01 0.843E+03 0.171E+02 -.290E+01 -.284E+02 -.110E-02 -.272E-02 0.901E-03 0.491E+02 -.963E+01 -.110E+04 -.678E+02 0.249E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.394E-02 0.365E-03 0.383E-02 -.190E+01 -.282E+01 -.738E+03 0.193E+02 0.619E+01 0.765E+03 -.174E+02 -.337E+01 -.272E+02 0.761E-03 0.397E-02 -.490E-02 -.365E+02 0.102E+02 -.110E+04 0.562E+02 0.105E+02 0.113E+04 -.197E+02 -.207E+02 -.252E+02 0.112E-02 -.129E-02 -.137E-02 -.190E+01 -.282E+01 -.738E+03 0.193E+02 0.619E+01 0.765E+03 -.174E+02 -.337E+01 -.272E+02 0.761E-03 0.397E-02 -.490E-02 -.365E+02 0.102E+02 -.110E+04 0.562E+02 0.105E+02 0.113E+04 -.197E+02 -.207E+02 -.252E+02 0.112E-02 -.129E-02 -.137E-02 -.576E+02 -.794E+00 -.114E+04 0.969E+02 -.118E+02 0.113E+04 -.393E+02 0.126E+02 0.110E+02 0.715E-02 0.713E-03 0.246E-03 0.692E+01 -.784E+01 -.413E+03 -.563E+01 0.206E+02 0.439E+03 -.131E+01 -.128E+02 -.268E+02 0.760E-03 0.286E-02 -.240E-02 -.576E+02 -.794E+00 -.114E+04 0.969E+02 -.118E+02 0.113E+04 -.393E+02 0.126E+02 0.110E+02 0.715E-02 0.713E-03 0.246E-03 0.692E+01 -.784E+01 -.413E+03 -.563E+01 0.206E+02 0.439E+03 -.131E+01 -.128E+02 -.268E+02 0.760E-03 0.286E-02 -.240E-02 0.723E+01 -.617E+02 -.183E+02 -.886E+01 0.687E+02 0.225E+02 0.168E+01 -.707E+01 -.423E+01 0.103E-04 -.313E-03 -.382E-03 -.507E+01 0.255E+02 0.174E+03 0.751E+01 -.299E+02 -.178E+03 -.242E+01 0.438E+01 0.429E+01 -.413E-04 0.147E-03 -.212E-03 0.723E+01 -.617E+02 -.183E+02 -.886E+01 0.687E+02 0.225E+02 0.168E+01 -.707E+01 -.423E+01 0.103E-04 -.313E-03 -.382E-03 -.507E+01 0.255E+02 0.174E+03 0.751E+01 -.299E+02 -.178E+03 -.242E+01 0.438E+01 0.429E+01 -.413E-04 0.147E-03 -.212E-03 -.477E+02 0.243E+02 -.101E+02 0.538E+02 -.283E+02 0.138E+02 -.608E+01 0.411E+01 -.362E+01 -.430E-03 -.252E-04 -.485E-03 0.211E+02 -.103E+02 0.173E+03 -.247E+02 0.136E+02 -.178E+03 0.350E+01 -.333E+01 0.421E+01 0.197E-03 -.908E-04 -.257E-03 -.477E+02 0.243E+02 -.101E+02 0.538E+02 -.283E+02 0.138E+02 -.608E+01 0.411E+01 -.362E+01 -.430E-03 -.252E-04 -.485E-03 0.211E+02 -.103E+02 0.173E+03 -.247E+02 0.136E+02 -.178E+03 0.350E+01 -.333E+01 0.421E+01 0.197E-03 -.908E-04 -.257E-03 0.559E+02 0.301E+02 0.879E+02 -.616E+02 -.324E+02 -.933E+02 0.572E+01 0.229E+01 0.537E+01 -.333E-04 -.868E-04 -.376E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.624E+01 -.383E+01 -.118E+01 -.115E-03 -.691E-04 -.164E-03 0.559E+02 0.301E+02 0.879E+02 -.616E+02 -.324E+02 -.933E+02 0.572E+01 0.229E+01 0.537E+01 -.333E-04 -.868E-04 -.376E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.624E+01 -.383E+01 -.118E+01 -.115E-03 -.691E-04 -.164E-03 0.164E+02 -.624E+02 0.105E+01 -.182E+02 0.703E+02 0.720E+00 0.184E+01 -.785E+01 -.171E+01 -.323E-03 0.313E-03 -.475E-03 -.139E+02 0.310E+02 0.193E+03 0.151E+02 -.371E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 0.288E-03 -.538E-04 -.499E-03 0.164E+02 -.624E+02 0.105E+01 -.182E+02 0.703E+02 0.720E+00 0.184E+01 -.785E+01 -.171E+01 -.323E-03 0.313E-03 -.475E-03 -.139E+02 0.310E+02 0.193E+03 0.151E+02 -.371E+02 -.198E+03 -.124E+01 0.611E+01 0.442E+01 0.288E-03 -.538E-04 -.499E-03 -.727E+02 -.109E+02 0.642E+02 0.805E+02 0.114E+02 -.664E+02 -.776E+01 -.480E+00 0.212E+01 -.168E-03 0.264E-03 -.201E-03 0.224E+01 -.617E+01 0.157E+03 -.565E+01 0.673E+01 -.162E+03 0.338E+01 -.550E+00 0.468E+01 0.120E-04 0.270E-03 -.678E-03 -.727E+02 -.109E+02 0.642E+02 0.805E+02 0.114E+02 -.664E+02 -.776E+01 -.480E+00 0.212E+01 -.168E-03 0.264E-03 -.201E-03 0.224E+01 -.617E+01 0.157E+03 -.565E+01 0.673E+01 -.162E+03 0.338E+01 -.550E+00 0.468E+01 0.120E-04 0.270E-03 -.678E-03 0.269E+02 0.257E+02 0.786E+02 -.289E+02 -.297E+02 -.823E+02 0.206E+01 0.399E+01 0.365E+01 -.287E-03 0.176E-03 0.101E-03 -.600E+02 -.326E+02 0.115E+03 0.668E+02 0.364E+02 -.117E+03 -.686E+01 -.366E+01 0.200E+01 0.689E-04 -.597E-04 -.111E-03 0.269E+02 0.257E+02 0.786E+02 -.289E+02 -.297E+02 -.823E+02 0.206E+01 0.399E+01 0.365E+01 -.287E-03 0.176E-03 0.101E-03 -.600E+02 -.326E+02 0.115E+03 0.668E+02 0.364E+02 -.117E+03 -.686E+01 -.366E+01 0.200E+01 0.689E-04 -.597E-04 -.111E-03 0.610E+00 -.187E+02 -.519E+02 -.160E+01 0.229E+02 0.465E+02 0.101E+01 -.417E+01 0.541E+01 0.275E-04 -.658E-04 -.778E-04 0.230E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.759E+00 0.688E+01 0.329E+01 -.169E-03 0.339E-03 0.314E-03 0.610E+00 -.187E+02 -.519E+02 -.160E+01 0.229E+02 0.465E+02 0.101E+01 -.417E+01 0.541E+01 0.275E-04 -.658E-04 -.778E-04 0.230E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.759E+00 0.688E+01 0.329E+01 -.169E-03 0.339E-03 0.314E-03 -.488E+02 0.169E+02 -.110E+03 0.549E+02 -.211E+02 0.109E+03 -.608E+01 0.421E+01 0.159E+01 -.175E-03 0.625E-04 -.174E-05 -.451E+02 -.203E+02 -.148E+03 0.512E+02 0.227E+02 0.145E+03 -.608E+01 -.238E+01 0.316E+01 -.292E-03 0.279E-04 0.255E-03 -.488E+02 0.169E+02 -.110E+03 0.549E+02 -.211E+02 0.109E+03 -.608E+01 0.421E+01 0.159E+01 -.175E-03 0.625E-04 -.174E-05 -.451E+02 -.203E+02 -.148E+03 0.512E+02 0.227E+02 0.145E+03 -.608E+01 -.238E+01 0.316E+01 -.292E-03 0.279E-04 0.255E-03 0.486E+02 0.154E+02 -.102E+03 -.549E+02 -.196E+02 0.101E+03 0.625E+01 0.419E+01 0.133E+01 -.182E-03 0.765E-04 -.357E-03 0.488E+02 -.140E+02 -.147E+03 -.550E+02 0.159E+02 0.143E+03 0.626E+01 -.187E+01 0.350E+01 -.165E-03 -.416E-04 -.869E-04 0.486E+02 0.154E+02 -.102E+03 -.549E+02 -.196E+02 0.101E+03 0.625E+01 0.419E+01 0.133E+01 -.182E-03 0.765E-04 -.357E-03 0.488E+02 -.140E+02 -.147E+03 -.550E+02 0.159E+02 0.143E+03 0.626E+01 -.187E+01 0.350E+01 -.165E-03 -.416E-04 -.869E-04 -.375E+01 -.147E+02 -.360E+02 0.503E+01 0.187E+02 0.303E+02 -.127E+01 -.387E+01 0.565E+01 -.800E-04 0.647E-04 -.117E-03 -.157E+02 0.697E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.409E+00 0.773E+01 0.141E+01 0.123E-03 -.321E-03 0.687E-04 -.375E+01 -.147E+02 -.360E+02 0.503E+01 0.187E+02 0.303E+02 -.127E+01 -.387E+01 0.565E+01 -.800E-04 0.647E-04 -.117E-03 -.157E+02 0.697E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.409E+00 0.773E+01 0.141E+01 0.123E-03 -.321E-03 0.687E-04 0.254E+02 -.732E+02 -.186E+03 -.284E+02 0.809E+02 0.185E+03 0.301E+01 -.769E+01 0.951E+00 0.360E-03 -.146E-03 0.335E-03 0.402E+02 0.997E+01 -.102E+01 -.468E+02 -.114E+02 -.337E+01 0.665E+01 0.144E+01 0.436E+01 0.602E-04 0.445E-05 -.250E-03 0.254E+02 -.732E+02 -.186E+03 -.284E+02 0.809E+02 0.185E+03 0.301E+01 -.769E+01 0.951E+00 0.360E-03 -.146E-03 0.335E-03 0.402E+02 0.997E+01 -.102E+01 -.468E+02 -.114E+02 -.337E+01 0.665E+01 0.144E+01 0.436E+01 0.602E-04 0.445E-05 -.250E-03 0.540E+02 0.377E+02 -.239E+03 -.594E+02 -.421E+02 0.244E+03 0.543E+01 0.426E+01 -.484E+01 0.151E-03 0.519E-04 0.484E-03 -.327E+02 0.172E+02 -.831E+01 0.390E+02 -.196E+02 0.428E+01 -.630E+01 0.236E+01 0.399E+01 0.931E-04 0.536E-04 -.302E-03 0.540E+02 0.377E+02 -.239E+03 -.594E+02 -.421E+02 0.244E+03 0.543E+01 0.426E+01 -.484E+01 0.151E-03 0.519E-04 0.484E-03 -.327E+02 0.172E+02 -.831E+01 0.390E+02 -.196E+02 0.428E+01 -.630E+01 0.236E+01 0.399E+01 0.931E-04 0.536E-04 -.302E-03 ----------------------------------------------------------------------------------------------- -.161E+02 0.191E+02 0.193E+03 -.270E-12 0.112E-11 0.298E-11 0.161E+02 -.191E+02 -.193E+03 0.389E-02 -.351E-02 -.582E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02534 -0.18475 15.16402 -0.032904 -0.016334 0.051082 3.57990 4.76555 15.16402 -0.032904 -0.016334 0.051082 6.73654 9.19250 21.22742 0.005859 -0.027325 -0.033717 3.13130 4.24220 21.22742 0.005859 -0.027325 -0.033717 3.16282 8.16845 19.00034 -0.000046 0.035828 0.009563 4.13637 1.35613 12.86495 -0.024382 -0.012528 -0.004468 6.76806 3.21815 19.00034 -0.000046 0.035828 0.009563 0.53113 6.30643 12.86495 -0.024382 -0.012528 -0.004468 0.79350 2.39728 18.88870 0.018035 -0.013610 -0.003608 6.65528 7.05840 12.23401 -0.028538 0.025139 0.030010 4.39874 7.34758 18.88870 0.018035 -0.013610 -0.003608 3.05005 2.10810 12.23401 -0.028538 0.025139 0.030010 3.11202 8.66181 20.49594 -0.025015 -0.009153 0.012575 4.39288 0.04891 12.25301 -0.003761 0.008912 -0.058162 6.71725 3.71152 20.49594 -0.025015 -0.009153 0.012575 0.78765 4.99921 12.25301 -0.003761 0.008912 -0.058162 3.19600 9.36211 18.18559 -0.014557 0.008864 0.003397 3.73174 1.06960 14.34070 0.023634 -0.002560 0.021826 6.80123 4.41181 18.18559 -0.014557 0.008864 0.003397 0.12651 6.01989 14.34070 0.023634 -0.002560 0.021826 1.98018 7.30811 18.77564 -0.006259 0.011093 -0.009670 5.38627 2.19310 12.90808 -0.010625 0.027737 0.004466 5.58542 2.35781 18.77564 -0.006259 0.011093 -0.009670 1.78104 7.14339 12.90808 -0.010625 0.027737 0.004466 1.26309 0.61334 16.64032 -0.047310 -0.007921 -0.008603 5.73968 8.68488 14.05834 0.068495 -0.120651 -0.073787 4.86833 5.56364 16.64032 -0.047310 -0.007921 -0.008603 2.13444 3.73459 14.05834 0.068495 -0.120651 -0.073787 1.90461 4.94163 16.49821 -0.031044 0.026800 -0.021291 5.06111 4.66215 13.86391 0.065114 0.018064 -0.006962 5.50984 -0.00867 16.49821 -0.031044 0.026800 -0.021291 1.45587 9.61244 13.86391 0.065114 0.018064 -0.006962 0.71116 7.84174 16.00564 -0.019294 -0.016727 -0.006179 6.95796 1.90154 14.84921 -0.001582 0.038819 -0.052688 4.31639 2.89144 16.00564 -0.019294 -0.016727 -0.006179 3.35272 6.85184 14.84921 -0.001582 0.038819 -0.052688 1.11316 0.60209 20.77882 -0.003475 -0.009255 -0.009186 1.01866 7.81655 21.91500 0.008679 0.004057 0.016746 4.71840 5.55238 20.77882 -0.003475 -0.009255 -0.009186 4.62390 2.86625 21.91500 0.008679 0.004057 0.016746 1.54878 5.49337 20.55459 0.014583 -0.001851 0.033862 1.61991 3.01271 22.01550 -0.001021 -0.014024 -0.014907 5.15402 0.54308 20.55459 0.014583 -0.001851 0.033862 5.22514 7.96300 22.01550 -0.001021 -0.014024 -0.014907 2.86131 5.35902 23.04802 0.018594 -0.029320 0.046929 3.22054 3.40075 19.39765 -0.011758 0.029747 -0.014716 6.46654 0.40873 23.04802 0.018594 -0.029320 0.046929 6.82577 8.35104 19.39765 -0.011758 0.029747 -0.014716 1.08498 1.42419 17.14587 0.021355 -0.017192 -0.014713 6.12378 8.00984 13.39716 0.021282 0.020364 0.036233 4.69021 6.37448 17.14587 0.021355 -0.017192 -0.014713 2.51855 3.05954 13.39716 0.021282 0.020364 0.036233 1.98684 0.13694 17.09417 -0.020211 0.038769 0.045942 5.18741 9.22613 13.38784 0.002377 -0.034453 0.022339 5.59207 5.08724 17.09417 -0.020211 0.038769 0.045942 1.58217 4.27583 13.38784 0.002377 -0.034453 0.022339 1.20660 4.68214 15.85589 -0.001932 0.028159 -0.033577 5.90986 5.16269 14.01483 -0.004243 -0.014667 -0.009161 4.81184 9.63243 15.85589 -0.001932 0.028159 -0.033577 2.30462 0.21240 14.01483 -0.004243 -0.014667 -0.009161 1.67638 5.87396 16.69035 0.022541 0.025527 0.030403 5.23920 3.86399 13.29963 -0.028813 -0.015165 -0.012072 5.28161 0.92367 16.69035 0.022541 0.025527 0.030403 1.63397 8.81429 13.29963 -0.028813 -0.015165 -0.012072 1.65694 7.89593 15.74243 -0.009053 -0.000956 -0.012920 6.35273 2.00521 14.01216 -0.044048 0.003909 0.012641 5.26217 2.94563 15.74243 -0.009053 -0.000956 -0.012920 2.74750 6.95551 14.01216 -0.044048 0.003909 0.012641 0.37386 7.12299 15.33230 -0.006285 -0.020650 -0.014732 0.58711 2.34873 14.59496 0.025946 0.028301 0.019135 3.97909 2.17269 15.33230 -0.006285 -0.020650 -0.014732 4.19235 7.29903 14.59496 0.025946 0.028301 0.019135 0.97220 1.21120 19.98129 0.009168 0.010567 -0.018063 0.92698 6.92903 21.47720 -0.018190 -0.012645 0.004393 4.57744 6.16149 19.98129 0.009168 0.010567 -0.018063 4.53222 1.97874 21.47720 -0.018190 -0.012645 0.004393 1.91001 0.04864 20.55741 0.022303 -0.016369 -0.000812 1.85554 8.13623 21.46333 0.001184 0.011359 0.025405 5.51524 4.99893 20.55741 0.022303 -0.016369 -0.000812 5.46077 3.18594 21.46333 0.001184 0.011359 0.025405 0.74114 4.94792 20.36990 -0.035161 -0.013587 0.012116 0.77904 3.25424 21.53256 -0.003796 0.036184 -0.012129 4.34638 -0.00237 20.36990 -0.035161 -0.013587 0.012116 4.38427 8.20453 21.53256 -0.003796 0.036184 -0.012129 1.72403 6.05672 19.73377 0.015494 0.055640 -0.031654 1.66683 2.04350 21.82502 0.019422 -0.001517 -0.000342 5.32927 1.10642 19.73377 0.015494 0.055640 -0.031654 5.27207 6.99380 21.82502 0.019422 -0.001517 -0.000342 2.48789 6.25556 22.94207 0.008079 0.042855 -0.028150 2.41665 3.22017 18.86074 -0.007327 -0.012962 0.005165 6.09313 1.30527 22.94207 0.008079 0.042855 -0.028150 6.02188 8.17047 18.86074 -0.007327 -0.012962 0.005165 -1.38892 -0.06297 23.60405 0.047062 -0.105335 0.070515 0.41025 8.04865 18.89194 0.001425 0.010064 -0.008479 2.21632 4.88733 23.60405 0.047062 -0.105335 0.070515 4.01549 3.09836 18.89194 0.001425 0.010064 -0.008479 ----------------------------------------------------------------------------------- total drift: -0.000774 -0.003862 0.000858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0332289526 eV energy without entropy= -505.0332289526 energy(sigma->0) = -505.03322895 d Force = 0.3733587E-02[ 0.292E-02, 0.454E-02] d Energy = 0.3740186E-02-0.660E-05 d Force = 0.4027658E+00[ 0.408E+00, 0.398E+00] d Ewald = 0.4027716E+00-0.576E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003740 1 .order -0.003734 -0.004544 -0.002923 (g-gl).g = 0.180E-01 g.g = 0.172E-01 gl.gl = 0.294E-01 g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho =-0.252E-03 gamma = 0.61329 trial = 0.26709 opt step = 0.74882 (harmonic = 0.74882) maximal distance =0.00968138 next E = -505.035859 (d E = -0.00637) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2540804E-02 (-0.2466285E+00) number of electron 319.9999986 magnetization augmentation part 24.2877401 magnetization free energy = -0.499579203803E+03 energy without entropy= -0.499579203803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5095943E-02 (-0.6017271E-02) number of electron 319.9999986 magnetization augmentation part 24.2904224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 0.8693 free energy = -0.499584299746E+03 energy without entropy= -0.499584299746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4050065E-03 (-0.1509729E-03) number of electron 319.9999986 magnetization augmentation part 24.2893452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 1.0407 1.6637 free energy = -0.499583894740E+03 energy without entropy= -0.499583894740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8438710E-04 (-0.9257022E-04) number of electron 319.9999986 magnetization augmentation part 24.2887542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.3475 0.9789 0.9789 free energy = -0.499583810352E+03 energy without entropy= -0.499583810352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1004722E-05 (-0.1611977E-04) number of electron 319.9999986 magnetization augmentation part 24.2889008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.5351 1.0631 1.0631 0.8778 free energy = -0.499583811357E+03 energy without entropy= -0.499583811357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 486( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1992528E-05 (-0.2427277E-05) number of electron 319.9999986 magnetization augmentation part 24.2889008 magnetization free energy = -0.499583813350E+03 energy without entropy= -0.499583813350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6213 2 -41.6213 3 -44.7145 4 -44.7145 5-100.0902 6 -96.4952 7-100.0902 8 -96.4952 9 -79.8490 10 -75.9763 11 -79.8490 12 -75.9763 13 -80.2028 14 -76.0192 15 -80.2028 16 -76.0192 17 -79.4446 18 -76.4534 19 -79.4446 20 -76.4534 21 -79.7808 22 -76.3461 23 -79.7808 24 -76.3461 25 -78.4917 26 -76.8926 27 -78.4917 28 -76.8926 29 -78.4958 30 -76.8826 31 -78.4958 32 -76.8826 33 -77.6256 34 -77.4224 35 -77.6256 36 -77.4224 37 -80.7951 38 -80.7133 39 -80.7951 40 -80.7133 41 -80.7246 42 -80.6986 43 -80.7246 44 -80.6986 45 -81.3854 46 -79.9501 47 -81.3854 48 -79.9501 49 -42.4771 50 -39.7885 51 -42.4771 52 -39.7885 53 -42.2340 54 -39.7442 55 -42.2340 56 -39.7442 57 -42.0211 58 -40.1976 59 -42.0211 60 -40.1976 61 -42.2400 62 -40.1715 63 -42.2400 64 -40.1715 65 -41.5826 66 -39.9355 67 -41.5826 68 -39.9355 69 -40.1631 70 -41.1303 71 -40.1631 72 -41.1303 73 -43.6820 74 -44.2059 75 -43.6820 76 -44.2059 77 -44.2026 78 -44.0361 79 -44.2026 80 -44.0361 81 -44.1994 82 -44.0444 83 -44.1994 84 -44.0444 85 -43.6069 86 -44.2305 87 -43.6069 88 -44.2305 89 -45.1098 90 -43.3822 91 -45.1098 92 -43.3822 93 -45.1741 94 -43.2466 95 -45.1741 96 -43.2466 E-fermi : -2.0889 XC(G=0): -4.2013 alpha+bet : -3.1374 Fermi energy: -2.0889097305 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5679 2.00000 2 -28.5493 2.00000 3 -26.1212 2.00000 4 -26.0958 2.00000 5 -25.7230 2.00000 6 -25.6423 2.00000 7 -25.5503 2.00000 8 -25.4884 2.00000 9 -25.4766 2.00000 10 -25.2493 2.00000 11 -25.1366 2.00000 12 -25.0875 2.00000 13 -24.9522 2.00000 14 -24.9274 2.00000 15 -24.6606 2.00000 16 -24.6559 2.00000 17 -24.4135 2.00000 18 -24.4065 2.00000 19 -24.3921 2.00000 20 -24.3559 2.00000 21 -24.1534 2.00000 22 -24.0617 2.00000 23 -23.2908 2.00000 24 -23.2592 2.00000 25 -23.1930 2.00000 26 -23.1858 2.00000 27 -22.3152 2.00000 28 -22.3041 2.00000 29 -22.0029 2.00000 30 -22.0021 2.00000 31 -21.6593 2.00000 32 -21.5775 2.00000 33 -21.4811 2.00000 34 -21.4410 2.00000 35 -20.8932 2.00000 36 -20.7266 2.00000 37 -20.7050 2.00000 38 -20.5958 2.00000 39 -20.5178 2.00000 40 -20.4765 2.00000 41 -14.8451 2.00000 42 -14.4791 2.00000 43 -13.9518 2.00000 44 -13.8321 2.00000 45 -13.7677 2.00000 46 -13.7460 2.00000 47 -13.5339 2.00000 48 -13.2173 2.00000 49 -12.9399 2.00000 50 -12.8584 2.00000 51 -12.8443 2.00000 52 -12.8181 2.00000 53 -12.6339 2.00000 54 -12.6160 2.00000 55 -11.9982 2.00000 56 -11.8716 2.00000 57 -11.8096 2.00000 58 -11.6855 2.00000 59 -11.6540 2.00000 60 -11.2395 2.00000 61 -11.1923 2.00000 62 -11.1491 2.00000 63 -11.1444 2.00000 64 -11.0203 2.00000 65 -10.8899 2.00000 66 -10.8704 2.00000 67 -10.7399 2.00000 68 -10.6856 2.00000 69 -10.5529 2.00000 70 -10.5469 2.00000 71 -10.3890 2.00000 72 -10.3591 2.00000 73 -10.2857 2.00000 74 -10.2476 2.00000 75 -10.2058 2.00000 76 -10.0554 2.00000 77 -9.9980 2.00000 78 -9.8720 2.00000 79 -9.8148 2.00000 80 -9.8106 2.00000 81 -9.7750 2.00000 82 -9.6884 2.00000 83 -9.5062 2.00000 84 -9.4206 2.00000 85 -9.0284 2.00000 86 -8.9825 2.00000 87 -8.8418 2.00000 88 -8.6489 2.00000 89 -8.5632 2.00000 90 -8.5270 2.00000 91 -8.4847 2.00000 92 -8.4511 2.00000 93 -8.3933 2.00000 94 -8.3758 2.00000 95 -8.3293 2.00000 96 -8.2448 2.00000 97 -8.2401 2.00000 98 -8.1368 2.00000 99 -8.0196 2.00000 100 -8.0080 2.00000 101 -8.0011 2.00000 102 -7.9466 2.00000 103 -7.9313 2.00000 104 -7.8842 2.00000 105 -7.8597 2.00000 106 -7.8550 2.00000 107 -7.7749 2.00000 108 -7.7697 2.00000 109 -7.7281 2.00000 110 -7.6860 2.00000 111 -7.5910 2.00000 112 -7.5725 2.00000 113 -7.5308 2.00000 114 -7.4854 2.00000 115 -7.4316 2.00000 116 -7.2420 2.00000 117 -7.1195 2.00000 118 -6.9786 2.00000 119 -6.9663 2.00000 120 -6.7933 2.00000 121 -6.7644 2.00000 122 -6.7510 2.00000 123 -6.7273 2.00000 124 -6.6694 2.00000 125 -6.4817 2.00000 126 -6.4170 2.00000 127 -6.2919 2.00000 128 -6.2775 2.00000 129 -6.2406 2.00000 130 -6.2129 2.00000 131 -6.0631 2.00000 132 -6.0076 2.00000 133 -5.4782 2.00000 134 -5.4162 2.00000 135 -5.3318 2.00000 136 -5.2633 2.00000 137 -5.2360 2.00000 138 -5.1532 2.00000 139 -5.0462 2.00000 140 -4.8282 2.00000 141 -4.7469 2.00000 142 -4.6846 2.00000 143 -4.5563 2.00000 144 -4.5535 2.00000 145 -4.4017 2.00000 146 -4.3852 2.00000 147 -4.2404 2.00000 148 -4.2322 2.00000 149 -4.1998 2.00000 150 -4.1418 2.00000 151 -4.0735 2.00000 152 -4.0603 2.00000 153 -3.7596 2.00000 154 -3.6791 2.00000 155 -2.7737 2.00000 156 -2.7443 2.00000 157 -2.6752 2.00000 158 -2.5680 2.00000 159 -2.4282 2.00000 160 -2.4109 2.00000 161 -1.3012 0.00000 162 0.0555 0.00000 163 0.2309 0.00000 164 0.6296 0.00000 165 1.2058 0.00000 166 1.4520 0.00000 167 1.9184 0.00000 168 1.9464 0.00000 169 2.0196 0.00000 170 2.1192 0.00000 171 2.1656 0.00000 172 2.3450 0.00000 173 2.5072 0.00000 174 2.5458 0.00000 175 2.6722 0.00000 176 2.8323 0.00000 177 2.9239 0.00000 178 2.9349 0.00000 179 3.0189 0.00000 180 3.1109 0.00000 181 3.1439 0.00000 182 3.2425 0.00000 183 3.3067 0.00000 184 3.3925 0.00000 185 3.4400 0.00000 186 3.5967 0.00000 187 3.6519 0.00000 188 3.7913 0.00000 189 3.8638 0.00000 190 3.9261 0.00000 191 3.9481 0.00000 192 4.0523 0.00000 193 4.1168 0.00000 194 4.1562 0.00000 195 4.2188 0.00000 196 4.3009 0.00000 197 4.3175 0.00000 198 4.4877 0.00000 199 4.4933 0.00000 200 4.6191 0.00000 201 4.8834 0.00000 202 4.9569 0.00000 203 5.0994 0.00000 204 5.1210 0.00000 205 5.1675 0.00000 206 5.1767 0.00000 207 5.2620 0.00000 208 5.3229 0.00000 209 5.3711 0.00000 210 5.4048 0.00000 211 5.4313 0.00000 212 5.5083 0.00000 213 5.5129 0.00000 214 5.5377 0.00000 215 5.6255 0.00000 216 5.6592 0.00000 217 5.6837 0.00000 218 5.7751 0.00000 219 5.7793 0.00000 220 5.8075 0.00000 221 5.8152 0.00000 222 5.9162 0.00000 223 6.0407 0.00000 224 6.0697 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5613 2.00000 2 -28.5519 2.00000 3 -26.1133 2.00000 4 -26.1005 2.00000 5 -25.7114 2.00000 6 -25.6747 2.00000 7 -25.5275 2.00000 8 -25.4927 2.00000 9 -25.4366 2.00000 10 -25.3187 2.00000 11 -25.1295 2.00000 12 -25.1054 2.00000 13 -24.9453 2.00000 14 -24.9329 2.00000 15 -24.7059 2.00000 16 -24.6971 2.00000 17 -24.4833 2.00000 18 -24.4670 2.00000 19 -24.2529 2.00000 20 -24.2329 2.00000 21 -24.1349 2.00000 22 -24.0702 2.00000 23 -23.2838 2.00000 24 -23.2679 2.00000 25 -23.1914 2.00000 26 -23.1878 2.00000 27 -22.3097 2.00000 28 -22.3044 2.00000 29 -22.0256 2.00000 30 -22.0236 2.00000 31 -21.6289 2.00000 32 -21.5404 2.00000 33 -21.5133 2.00000 34 -21.4468 2.00000 35 -20.8330 2.00000 36 -20.7509 2.00000 37 -20.6864 2.00000 38 -20.6294 2.00000 39 -20.5125 2.00000 40 -20.4941 2.00000 41 -14.8137 2.00000 42 -14.6464 2.00000 43 -13.9450 2.00000 44 -13.8759 2.00000 45 -13.7695 2.00000 46 -13.7549 2.00000 47 -13.3993 2.00000 48 -13.2658 2.00000 49 -13.1210 2.00000 50 -13.1052 2.00000 51 -12.8240 2.00000 52 -12.8003 2.00000 53 -12.5598 2.00000 54 -12.5041 2.00000 55 -11.9401 2.00000 56 -11.9283 2.00000 57 -11.6190 2.00000 58 -11.5509 2.00000 59 -11.5439 2.00000 60 -11.2986 2.00000 61 -11.1791 2.00000 62 -11.1464 2.00000 63 -11.1271 2.00000 64 -11.0651 2.00000 65 -10.8806 2.00000 66 -10.8499 2.00000 67 -10.7736 2.00000 68 -10.6812 2.00000 69 -10.5106 2.00000 70 -10.5076 2.00000 71 -10.3143 2.00000 72 -10.2831 2.00000 73 -10.2360 2.00000 74 -10.2030 2.00000 75 -10.1665 2.00000 76 -10.1169 2.00000 77 -10.0620 2.00000 78 -9.9804 2.00000 79 -9.8301 2.00000 80 -9.7591 2.00000 81 -9.7579 2.00000 82 -9.6534 2.00000 83 -9.4734 2.00000 84 -9.4558 2.00000 85 -9.0640 2.00000 86 -9.0291 2.00000 87 -8.8069 2.00000 88 -8.6894 2.00000 89 -8.6114 2.00000 90 -8.5502 2.00000 91 -8.4670 2.00000 92 -8.3811 2.00000 93 -8.3573 2.00000 94 -8.3260 2.00000 95 -8.2732 2.00000 96 -8.2386 2.00000 97 -8.1740 2.00000 98 -8.1334 2.00000 99 -8.1159 2.00000 100 -8.0615 2.00000 101 -8.0419 2.00000 102 -8.0010 2.00000 103 -7.9913 2.00000 104 -7.9678 2.00000 105 -7.8879 2.00000 106 -7.8009 2.00000 107 -7.7871 2.00000 108 -7.7157 2.00000 109 -7.6900 2.00000 110 -7.6555 2.00000 111 -7.6028 2.00000 112 -7.5891 2.00000 113 -7.5422 2.00000 114 -7.5324 2.00000 115 -7.4661 2.00000 116 -7.4518 2.00000 117 -7.0541 2.00000 118 -7.0247 2.00000 119 -6.8662 2.00000 120 -6.8036 2.00000 121 -6.7659 2.00000 122 -6.7446 2.00000 123 -6.6527 2.00000 124 -6.6182 2.00000 125 -6.4788 2.00000 126 -6.4270 2.00000 127 -6.3566 2.00000 128 -6.3299 2.00000 129 -6.2362 2.00000 130 -6.2131 2.00000 131 -6.1195 2.00000 132 -6.0975 2.00000 133 -5.4949 2.00000 134 -5.4547 2.00000 135 -5.3232 2.00000 136 -5.2523 2.00000 137 -5.1867 2.00000 138 -5.1434 2.00000 139 -4.9773 2.00000 140 -4.8744 2.00000 141 -4.7395 2.00000 142 -4.7219 2.00000 143 -4.5774 2.00000 144 -4.5747 2.00000 145 -4.4352 2.00000 146 -4.4260 2.00000 147 -4.2686 2.00000 148 -4.2533 2.00000 149 -4.1756 2.00000 150 -4.1140 2.00000 151 -4.0487 2.00000 152 -4.0316 2.00000 153 -3.7333 2.00000 154 -3.6900 2.00000 155 -2.7627 2.00000 156 -2.7497 2.00000 157 -2.6468 2.00000 158 -2.5924 2.00000 159 -2.4294 2.00000 160 -2.4191 2.00000 161 -0.9078 0.00000 162 -0.0941 0.00000 163 0.5664 0.00000 164 0.6874 0.00000 165 0.9662 0.00000 166 1.4395 0.00000 167 1.6494 0.00000 168 1.7630 0.00000 169 1.9296 0.00000 170 2.1840 0.00000 171 2.2616 0.00000 172 2.4271 0.00000 173 2.5627 0.00000 174 2.6094 0.00000 175 2.6474 0.00000 176 2.7406 0.00000 177 2.8886 0.00000 178 3.0068 0.00000 179 3.0924 0.00000 180 3.1551 0.00000 181 3.1724 0.00000 182 3.2139 0.00000 183 3.3915 0.00000 184 3.4306 0.00000 185 3.4495 0.00000 186 3.5951 0.00000 187 3.6085 0.00000 188 3.6443 0.00000 189 3.7691 0.00000 190 3.8936 0.00000 191 4.0921 0.00000 192 4.1349 0.00000 193 4.2386 0.00000 194 4.3042 0.00000 195 4.3360 0.00000 196 4.4598 0.00000 197 4.4709 0.00000 198 4.5163 0.00000 199 4.6053 0.00000 200 4.6832 0.00000 201 4.7046 0.00000 202 4.8605 0.00000 203 4.9214 0.00000 204 5.0015 0.00000 205 5.0192 0.00000 206 5.1749 0.00000 207 5.2015 0.00000 208 5.2457 0.00000 209 5.2776 0.00000 210 5.3214 0.00000 211 5.3375 0.00000 212 5.3953 0.00000 213 5.5307 0.00000 214 5.6084 0.00000 215 5.6627 0.00000 216 5.6762 0.00000 217 5.7494 0.00000 218 5.7999 0.00000 219 5.8177 0.00000 220 5.8656 0.00000 221 5.9209 0.00000 222 5.9328 0.00000 223 5.9902 0.00000 224 6.0528 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5587 2.00000 2 -28.5587 2.00000 3 -26.1076 2.00000 4 -26.1076 2.00000 5 -25.6816 2.00000 6 -25.6816 2.00000 7 -25.5745 2.00000 8 -25.5745 2.00000 9 -25.2771 2.00000 10 -25.2771 2.00000 11 -25.1495 2.00000 12 -25.1495 2.00000 13 -24.9399 2.00000 14 -24.9399 2.00000 15 -24.6571 2.00000 16 -24.6571 2.00000 17 -24.4091 2.00000 18 -24.4091 2.00000 19 -24.3737 2.00000 20 -24.3737 2.00000 21 -24.1046 2.00000 22 -24.1046 2.00000 23 -23.2756 2.00000 24 -23.2756 2.00000 25 -23.1894 2.00000 26 -23.1894 2.00000 27 -22.3094 2.00000 28 -22.3094 2.00000 29 -22.0026 2.00000 30 -22.0026 2.00000 31 -21.5748 2.00000 32 -21.5748 2.00000 33 -21.5197 2.00000 34 -21.5197 2.00000 35 -20.7962 2.00000 36 -20.7962 2.00000 37 -20.6463 2.00000 38 -20.6463 2.00000 39 -20.4998 2.00000 40 -20.4998 2.00000 41 -14.7102 2.00000 42 -14.7102 2.00000 43 -13.8218 2.00000 44 -13.8218 2.00000 45 -13.6717 2.00000 46 -13.6717 2.00000 47 -13.4987 2.00000 48 -13.4987 2.00000 49 -12.9121 2.00000 50 -12.9121 2.00000 51 -12.7989 2.00000 52 -12.7989 2.00000 53 -12.6747 2.00000 54 -12.6747 2.00000 55 -11.8888 2.00000 56 -11.8888 2.00000 57 -11.7234 2.00000 58 -11.7234 2.00000 59 -11.4794 2.00000 60 -11.4794 2.00000 61 -11.1649 2.00000 62 -11.1649 2.00000 63 -11.0960 2.00000 64 -11.0960 2.00000 65 -10.8457 2.00000 66 -10.8457 2.00000 67 -10.7909 2.00000 68 -10.7909 2.00000 69 -10.5238 2.00000 70 -10.5238 2.00000 71 -10.3640 2.00000 72 -10.3640 2.00000 73 -10.2470 2.00000 74 -10.2470 2.00000 75 -10.1476 2.00000 76 -10.1476 2.00000 77 -9.8527 2.00000 78 -9.8527 2.00000 79 -9.8378 2.00000 80 -9.8378 2.00000 81 -9.7979 2.00000 82 -9.7979 2.00000 83 -9.3852 2.00000 84 -9.3852 2.00000 85 -9.1230 2.00000 86 -9.1230 2.00000 87 -8.6967 2.00000 88 -8.6967 2.00000 89 -8.5428 2.00000 90 -8.5428 2.00000 91 -8.4313 2.00000 92 -8.4313 2.00000 93 -8.3573 2.00000 94 -8.3573 2.00000 95 -8.2705 2.00000 96 -8.2705 2.00000 97 -8.1467 2.00000 98 -8.1467 2.00000 99 -8.0161 2.00000 100 -8.0161 2.00000 101 -8.0081 2.00000 102 -8.0081 2.00000 103 -7.9097 2.00000 104 -7.9097 2.00000 105 -7.8534 2.00000 106 -7.8534 2.00000 107 -7.7815 2.00000 108 -7.7815 2.00000 109 -7.7225 2.00000 110 -7.7225 2.00000 111 -7.5708 2.00000 112 -7.5708 2.00000 113 -7.5316 2.00000 114 -7.5316 2.00000 115 -7.4259 2.00000 116 -7.4259 2.00000 117 -7.0875 2.00000 118 -7.0875 2.00000 119 -6.8911 2.00000 120 -6.8911 2.00000 121 -6.7423 2.00000 122 -6.7423 2.00000 123 -6.6254 2.00000 124 -6.6254 2.00000 125 -6.3928 2.00000 126 -6.3928 2.00000 127 -6.3168 2.00000 128 -6.3168 2.00000 129 -6.2381 2.00000 130 -6.2381 2.00000 131 -6.0422 2.00000 132 -6.0422 2.00000 133 -5.4305 2.00000 134 -5.4305 2.00000 135 -5.2992 2.00000 136 -5.2992 2.00000 137 -5.2000 2.00000 138 -5.2000 2.00000 139 -4.9418 2.00000 140 -4.9418 2.00000 141 -4.6789 2.00000 142 -4.6789 2.00000 143 -4.5821 2.00000 144 -4.5821 2.00000 145 -4.3858 2.00000 146 -4.3858 2.00000 147 -4.2632 2.00000 148 -4.2632 2.00000 149 -4.1432 2.00000 150 -4.1432 2.00000 151 -4.0848 2.00000 152 -4.0848 2.00000 153 -3.7212 2.00000 154 -3.7212 2.00000 155 -2.7549 2.00000 156 -2.7549 2.00000 157 -2.6215 2.00000 158 -2.6215 2.00000 159 -2.4257 2.00000 160 -2.4257 2.00000 161 -0.8297 0.00000 162 -0.8297 0.00000 163 0.6314 0.00000 164 0.6314 0.00000 165 1.5139 0.00000 166 1.5139 0.00000 167 1.6949 0.00000 168 1.6949 0.00000 169 2.0477 0.00000 170 2.0477 0.00000 171 2.3512 0.00000 172 2.3512 0.00000 173 2.6587 0.00000 174 2.6587 0.00000 175 2.6832 0.00000 176 2.6832 0.00000 177 2.9272 0.00000 178 2.9272 0.00000 179 3.0589 0.00000 180 3.0589 0.00000 181 3.1553 0.00000 182 3.1553 0.00000 183 3.3455 0.00000 184 3.3455 0.00000 185 3.4894 0.00000 186 3.4894 0.00000 187 3.6328 0.00000 188 3.6328 0.00000 189 3.8481 0.00000 190 3.8481 0.00000 191 4.0044 0.00000 192 4.0044 0.00000 193 4.3354 0.00000 194 4.3354 0.00000 195 4.3998 0.00000 196 4.3998 0.00000 197 4.4911 0.00000 198 4.4911 0.00000 199 4.6192 0.00000 200 4.6192 0.00000 201 4.8154 0.00000 202 4.8154 0.00000 203 4.9358 0.00000 204 4.9358 0.00000 205 5.0118 0.00000 206 5.0118 0.00000 207 5.2140 0.00000 208 5.2140 0.00000 209 5.3566 0.00000 210 5.3566 0.00000 211 5.4598 0.00000 212 5.4598 0.00000 213 5.5054 0.00000 214 5.5054 0.00000 215 5.6367 0.00000 216 5.6367 0.00000 217 5.7670 0.00000 218 5.7670 0.00000 219 5.9279 0.00000 220 5.9279 0.00000 221 5.9851 0.00000 222 5.9851 0.00000 223 6.0556 0.00000 224 6.0556 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5573 2.00000 2 -28.5559 2.00000 3 -26.1072 2.00000 4 -26.1043 2.00000 5 -25.6843 2.00000 6 -25.6650 2.00000 7 -25.6043 2.00000 8 -25.5759 2.00000 9 -25.2625 2.00000 10 -25.2602 2.00000 11 -25.1783 2.00000 12 -25.1627 2.00000 13 -24.9425 2.00000 14 -24.9357 2.00000 15 -24.7184 2.00000 16 -24.7026 2.00000 17 -24.4840 2.00000 18 -24.4603 2.00000 19 -24.2462 2.00000 20 -24.2397 2.00000 21 -24.1022 2.00000 22 -24.0963 2.00000 23 -23.2820 2.00000 24 -23.2684 2.00000 25 -23.1907 2.00000 26 -23.1902 2.00000 27 -22.3117 2.00000 28 -22.3026 2.00000 29 -22.0369 2.00000 30 -22.0147 2.00000 31 -21.6353 2.00000 32 -21.5545 2.00000 33 -21.4902 2.00000 34 -21.4302 2.00000 35 -20.8733 2.00000 36 -20.7629 2.00000 37 -20.6665 2.00000 38 -20.6107 2.00000 39 -20.5234 2.00000 40 -20.4855 2.00000 41 -14.7584 2.00000 42 -14.7378 2.00000 43 -13.8485 2.00000 44 -13.8444 2.00000 45 -13.7480 2.00000 46 -13.7281 2.00000 47 -13.4477 2.00000 48 -13.4152 2.00000 49 -13.1145 2.00000 50 -13.0840 2.00000 51 -12.8370 2.00000 52 -12.8128 2.00000 53 -12.5545 2.00000 54 -12.5146 2.00000 55 -11.8705 2.00000 56 -11.7755 2.00000 57 -11.7135 2.00000 58 -11.6746 2.00000 59 -11.4688 2.00000 60 -11.3215 2.00000 61 -11.2012 2.00000 62 -11.1267 2.00000 63 -11.1215 2.00000 64 -11.0784 2.00000 65 -10.8453 2.00000 66 -10.8431 2.00000 67 -10.8102 2.00000 68 -10.7091 2.00000 69 -10.5690 2.00000 70 -10.3931 2.00000 71 -10.3489 2.00000 72 -10.2346 2.00000 73 -10.2093 2.00000 74 -10.1939 2.00000 75 -10.1645 2.00000 76 -10.1581 2.00000 77 -10.0130 2.00000 78 -9.9872 2.00000 79 -9.8308 2.00000 80 -9.7722 2.00000 81 -9.7439 2.00000 82 -9.7404 2.00000 83 -9.4530 2.00000 84 -9.3866 2.00000 85 -9.2099 2.00000 86 -9.0014 2.00000 87 -8.7341 2.00000 88 -8.7300 2.00000 89 -8.6385 2.00000 90 -8.5908 2.00000 91 -8.4390 2.00000 92 -8.4142 2.00000 93 -8.3383 2.00000 94 -8.3328 2.00000 95 -8.2519 2.00000 96 -8.2446 2.00000 97 -8.1653 2.00000 98 -8.1509 2.00000 99 -8.1133 2.00000 100 -8.0982 2.00000 101 -8.0886 2.00000 102 -7.9822 2.00000 103 -7.9804 2.00000 104 -7.8714 2.00000 105 -7.8489 2.00000 106 -7.8020 2.00000 107 -7.7853 2.00000 108 -7.7049 2.00000 109 -7.6986 2.00000 110 -7.6562 2.00000 111 -7.6187 2.00000 112 -7.6052 2.00000 113 -7.5512 2.00000 114 -7.5142 2.00000 115 -7.4459 2.00000 116 -7.3090 2.00000 117 -7.1171 2.00000 118 -7.0196 2.00000 119 -6.9882 2.00000 120 -6.8196 2.00000 121 -6.7692 2.00000 122 -6.7540 2.00000 123 -6.6676 2.00000 124 -6.5283 2.00000 125 -6.4648 2.00000 126 -6.4075 2.00000 127 -6.3846 2.00000 128 -6.3786 2.00000 129 -6.2341 2.00000 130 -6.2135 2.00000 131 -6.1087 2.00000 132 -6.0978 2.00000 133 -5.5276 2.00000 134 -5.4319 2.00000 135 -5.3290 2.00000 136 -5.2340 2.00000 137 -5.1718 2.00000 138 -5.1594 2.00000 139 -4.9879 2.00000 140 -4.8863 2.00000 141 -4.7081 2.00000 142 -4.7068 2.00000 143 -4.6077 2.00000 144 -4.5904 2.00000 145 -4.5075 2.00000 146 -4.3630 2.00000 147 -4.2361 2.00000 148 -4.2189 2.00000 149 -4.1590 2.00000 150 -4.1462 2.00000 151 -4.1199 2.00000 152 -3.9953 2.00000 153 -3.7309 2.00000 154 -3.6891 2.00000 155 -2.7564 2.00000 156 -2.7557 2.00000 157 -2.6649 2.00000 158 -2.5709 2.00000 159 -2.4406 2.00000 160 -2.4037 2.00000 161 -0.5408 0.00000 162 -0.5022 0.00000 163 0.4438 0.00000 164 0.5729 0.00000 165 1.1372 0.00000 166 1.2030 0.00000 167 1.7829 0.00000 168 1.9515 0.00000 169 2.0910 0.00000 170 2.1556 0.00000 171 2.2689 0.00000 172 2.4323 0.00000 173 2.5661 0.00000 174 2.5899 0.00000 175 2.7836 0.00000 176 2.8048 0.00000 177 2.9095 0.00000 178 2.9806 0.00000 179 3.1237 0.00000 180 3.1664 0.00000 181 3.2281 0.00000 182 3.2569 0.00000 183 3.3923 0.00000 184 3.4013 0.00000 185 3.4693 0.00000 186 3.5839 0.00000 187 3.6122 0.00000 188 3.6937 0.00000 189 3.7339 0.00000 190 3.7721 0.00000 191 3.9712 0.00000 192 4.0344 0.00000 193 4.1732 0.00000 194 4.2279 0.00000 195 4.3129 0.00000 196 4.4137 0.00000 197 4.5598 0.00000 198 4.5682 0.00000 199 4.6958 0.00000 200 4.7153 0.00000 201 4.8296 0.00000 202 4.8328 0.00000 203 4.8723 0.00000 204 4.9111 0.00000 205 4.9851 0.00000 206 5.0837 0.00000 207 5.1161 0.00000 208 5.1769 0.00000 209 5.2656 0.00000 210 5.3759 0.00000 211 5.4115 0.00000 212 5.4618 0.00000 213 5.5466 0.00000 214 5.5535 0.00000 215 5.5885 0.00000 216 5.5952 0.00000 217 5.6712 0.00000 218 5.7276 0.00000 219 5.7580 0.00000 220 5.8160 0.00000 221 5.8187 0.00000 222 5.9130 0.00000 223 5.9325 0.00000 224 5.9987 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 0.000 0.002 -0.002 0.000 0.005 -0.004 9.686 30.973 0.000 0.009 -0.008 0.001 0.018 -0.016 0.000 0.000 6.912 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.009 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.348 0.000 0.001 10.348 -0.001 -0.001 14.570 -0.002 -0.002 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.002 0.003 14.569 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.002 0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 -0.002 -0.035 0.026 -0.000 0.004 -0.004 0.004 0.015 -0.009 -0.020 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.011 -0.035 0.001 0.007 0.099 -0.012 -0.001 -0.011 0.001 -0.006 -0.003 0.000 0.013 -0.006 0.026 -0.002 0.002 -0.012 0.114 -0.000 0.001 -0.013 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.015 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.020 0.001 -0.006 0.013 -0.015 0.001 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288160 Edisp (eV): -5.45205 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81888.24925 82374.52004-88981.96517 -379.92732 219.14965 521.85732 Hartree 86624.69329 86996.51347-81117.54456 -246.12652 84.83670 311.48092 E(xc) -1471.40003 -1470.77521 -1473.97002 -0.63800 0.63868 1.53456 Local ************************165736.11583 613.08592 -261.76739 -797.23607 n-local -841.84621 -835.02562 -859.44369 -1.84224 -2.71564 1.46901 augment 207.56993 208.22930 219.86064 0.74203 -2.90187 -2.09629 Kinetic 6078.72265 6076.85303 6269.00069 13.27949 -38.09240 -35.92404 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81555 -6.84545 -5.89643 0.12888 -0.13708 0.06296 ------------------------------------------------------------------------------------- Total 5.51110 3.15830 -1.10405 -1.29778 -0.98936 1.14837 in kB 4.75719 2.72625 -0.95302 -1.12024 -0.85401 0.99128 external pressure = 2.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.456E+01 -.206E+01 0.152E+03 -.367E+01 0.200E+01 -.153E+03 -.946E+00 0.314E-01 0.117E+01 0.153E-03 -.748E-04 -.354E-03 0.456E+01 -.206E+01 0.152E+03 -.367E+01 0.200E+01 -.153E+03 -.946E+00 0.314E-01 0.117E+01 0.153E-03 -.748E-04 -.354E-03 -.535E+01 0.183E+01 -.289E+03 0.520E+01 -.232E+01 0.288E+03 0.179E+00 0.477E+00 0.111E+01 0.134E-04 -.636E-04 -.139E-03 -.535E+01 0.183E+01 -.289E+03 0.520E+01 -.232E+01 0.288E+03 0.179E+00 0.477E+00 0.111E+01 0.134E-04 -.636E-04 -.139E-03 -.241E+01 -.111E+01 -.299E+03 0.200E+01 0.283E+01 0.293E+03 0.331E+00 -.182E+01 0.600E+01 -.196E-03 0.185E-03 -.307E-02 -.322E+01 0.318E+01 0.994E+03 0.155E+01 -.403E+01 -.998E+03 0.156E+01 0.944E+00 0.418E+01 0.567E-03 -.411E-03 -.157E-02 -.241E+01 -.111E+01 -.299E+03 0.200E+01 0.283E+01 0.293E+03 0.331E+00 -.182E+01 0.600E+01 -.196E-03 0.185E-03 -.307E-02 -.322E+01 0.318E+01 0.994E+03 0.155E+01 -.403E+01 -.998E+03 0.156E+01 0.944E+00 0.418E+01 0.567E-03 -.411E-03 -.157E-02 -.191E+03 0.123E+03 -.227E+03 0.227E+03 -.146E+03 0.220E+03 -.362E+02 0.229E+02 0.712E+01 -.134E-02 0.268E-02 0.721E-03 0.209E+03 -.112E+03 0.123E+04 -.244E+03 0.134E+03 -.125E+04 0.354E+02 -.218E+02 0.272E+02 -.102E-01 -.490E-02 -.488E-02 -.191E+03 0.123E+03 -.227E+03 0.227E+03 -.146E+03 0.220E+03 -.362E+02 0.229E+02 0.712E+01 -.134E-02 0.268E-02 0.721E-03 0.209E+03 -.112E+03 0.123E+04 -.244E+03 0.134E+03 -.125E+04 0.354E+02 -.218E+02 0.272E+02 -.102E-01 -.490E-02 -.488E-02 0.103E+02 -.821E+02 -.884E+03 -.112E+02 0.920E+02 0.914E+03 0.893E+00 -.989E+01 -.303E+02 -.322E-02 0.313E-03 0.258E-03 -.280E+02 0.234E+03 0.122E+04 0.336E+02 -.276E+03 -.125E+04 -.560E+01 0.416E+02 0.267E+02 0.688E-02 -.970E-02 -.575E-02 0.103E+02 -.821E+02 -.884E+03 -.112E+02 0.920E+02 0.914E+03 0.893E+00 -.989E+01 -.303E+02 -.322E-02 0.313E-03 0.258E-03 -.280E+02 0.234E+03 0.122E+04 0.336E+02 -.276E+03 -.125E+04 -.560E+01 0.416E+02 0.267E+02 0.688E-02 -.970E-02 -.575E-02 -.208E+02 -.213E+03 0.677E+01 0.250E+02 0.255E+03 -.360E+02 -.425E+01 -.422E+02 0.292E+02 -.861E-03 -.636E-03 0.264E-02 0.824E+02 0.735E+02 0.444E+03 -.916E+02 -.839E+02 -.413E+03 0.923E+01 0.104E+02 -.320E+02 0.144E-02 -.104E-01 0.730E-02 -.208E+02 -.213E+03 0.677E+01 0.250E+02 0.255E+03 -.360E+02 -.425E+01 -.422E+02 0.292E+02 -.861E-03 -.636E-03 0.264E-02 0.824E+02 0.735E+02 0.444E+03 -.916E+02 -.839E+02 -.413E+03 0.923E+01 0.104E+02 -.320E+02 0.144E-02 -.104E-01 0.730E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.347E+02 0.251E+02 0.130E+02 0.920E-04 0.380E-02 -.243E-02 -.225E+03 -.123E+03 0.104E+04 0.258E+03 0.145E+03 -.105E+04 -.332E+02 -.227E+02 0.777E+01 0.381E-02 0.248E-02 -.198E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.347E+02 0.251E+02 0.130E+02 0.920E-04 0.380E-02 -.243E-02 -.225E+03 -.123E+03 0.104E+04 0.258E+03 0.145E+03 -.105E+04 -.332E+02 -.227E+02 0.777E+01 0.381E-02 0.248E-02 -.198E-02 -.340E+01 -.180E+02 0.181E+03 -.124E+02 0.698E+01 -.214E+03 0.158E+02 0.110E+02 0.328E+02 -.544E-02 -.568E-02 -.784E-03 0.174E+02 0.186E+02 0.649E+03 -.177E+02 -.184E+02 -.618E+03 0.276E+00 -.384E+00 -.311E+02 0.738E-02 0.174E-03 -.594E-03 -.340E+01 -.180E+02 0.181E+03 -.124E+02 0.698E+01 -.214E+03 0.158E+02 0.110E+02 0.328E+02 -.544E-02 -.568E-02 -.784E-03 0.174E+02 0.186E+02 0.649E+03 -.177E+02 -.184E+02 -.618E+03 0.276E+00 -.384E+00 -.311E+02 0.738E-02 0.174E-03 -.594E-03 -.270E+02 0.614E+02 0.121E+03 0.552E+02 -.864E+02 -.102E+03 -.282E+02 0.251E+02 -.189E+02 -.461E-02 -.263E-02 -.111E-01 0.533E+02 -.472E+02 0.789E+03 -.802E+02 0.578E+02 -.783E+03 0.270E+02 -.106E+02 -.586E+01 0.627E-02 0.355E-02 -.202E-02 -.270E+02 0.614E+02 0.121E+03 0.552E+02 -.864E+02 -.102E+03 -.282E+02 0.251E+02 -.189E+02 -.461E-02 -.263E-02 -.111E-01 0.533E+02 -.472E+02 0.789E+03 -.802E+02 0.578E+02 -.783E+03 0.270E+02 -.106E+02 -.586E+01 0.627E-02 0.355E-02 -.202E-02 0.538E+02 -.272E+02 0.179E+03 -.766E+02 0.396E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.679E-02 0.186E-02 -.927E-03 -.487E+02 -.195E+02 0.492E+03 0.353E+02 0.720E+01 -.463E+03 0.133E+02 0.123E+02 -.287E+02 0.636E-02 0.582E-02 0.118E-02 0.538E+02 -.272E+02 0.179E+03 -.766E+02 0.396E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.679E-02 0.186E-02 -.927E-03 -.487E+02 -.195E+02 0.492E+03 0.353E+02 0.720E+01 -.463E+03 0.133E+02 0.123E+02 -.287E+02 0.636E-02 0.582E-02 0.118E-02 -.585E+01 0.227E+00 -.814E+03 -.113E+02 0.258E+01 0.843E+03 0.172E+02 -.280E+01 -.284E+02 -.168E-02 -.403E-02 -.169E-03 0.489E+02 -.920E+01 -.110E+04 -.676E+02 0.244E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.544E-02 0.304E-03 0.363E-02 -.585E+01 0.227E+00 -.814E+03 -.113E+02 0.258E+01 0.843E+03 0.172E+02 -.280E+01 -.284E+02 -.168E-02 -.403E-02 -.169E-03 0.489E+02 -.920E+01 -.110E+04 -.676E+02 0.244E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.544E-02 0.304E-03 0.363E-02 -.198E+01 -.264E+01 -.738E+03 0.194E+02 0.588E+01 0.765E+03 -.175E+02 -.327E+01 -.272E+02 0.782E-03 0.454E-02 -.695E-02 -.364E+02 0.987E+01 -.110E+04 0.559E+02 0.108E+02 0.113E+04 -.196E+02 -.207E+02 -.251E+02 0.958E-03 -.153E-02 -.376E-02 -.198E+01 -.264E+01 -.738E+03 0.194E+02 0.588E+01 0.765E+03 -.175E+02 -.327E+01 -.272E+02 0.782E-03 0.454E-02 -.695E-02 -.364E+02 0.987E+01 -.110E+04 0.559E+02 0.108E+02 0.113E+04 -.196E+02 -.207E+02 -.251E+02 0.958E-03 -.153E-02 -.376E-02 -.572E+02 -.102E+01 -.114E+04 0.963E+02 -.114E+02 0.113E+04 -.393E+02 0.124E+02 0.111E+02 0.856E-02 0.929E-03 -.638E-03 0.701E+01 -.785E+01 -.412E+03 -.574E+01 0.207E+02 0.439E+03 -.132E+01 -.129E+02 -.267E+02 0.589E-03 0.377E-02 -.410E-02 -.572E+02 -.102E+01 -.114E+04 0.963E+02 -.114E+02 0.113E+04 -.393E+02 0.124E+02 0.111E+02 0.856E-02 0.929E-03 -.638E-03 0.701E+01 -.785E+01 -.412E+03 -.574E+01 0.207E+02 0.439E+03 -.132E+01 -.129E+02 -.267E+02 0.589E-03 0.377E-02 -.410E-02 0.716E+01 -.619E+02 -.178E+02 -.878E+01 0.689E+02 0.220E+02 0.167E+01 -.707E+01 -.417E+01 -.110E-03 0.654E-04 -.209E-03 -.490E+01 0.253E+02 0.174E+03 0.727E+01 -.296E+02 -.178E+03 -.238E+01 0.434E+01 0.424E+01 -.631E-04 0.189E-03 -.118E-03 0.716E+01 -.619E+02 -.178E+02 -.878E+01 0.689E+02 0.220E+02 0.167E+01 -.707E+01 -.417E+01 -.110E-03 0.654E-04 -.209E-03 -.490E+01 0.253E+02 0.174E+03 0.727E+01 -.296E+02 -.178E+03 -.238E+01 0.434E+01 0.424E+01 -.631E-04 0.189E-03 -.118E-03 -.477E+02 0.241E+02 -.104E+02 0.538E+02 -.281E+02 0.142E+02 -.609E+01 0.410E+01 -.365E+01 -.675E-04 -.235E-03 -.264E-03 0.209E+02 -.102E+02 0.174E+03 -.244E+02 0.135E+02 -.178E+03 0.349E+01 -.332E+01 0.420E+01 0.788E-04 0.188E-05 -.486E-03 -.477E+02 0.241E+02 -.104E+02 0.538E+02 -.281E+02 0.142E+02 -.609E+01 0.410E+01 -.365E+01 -.675E-04 -.235E-03 -.264E-03 0.209E+02 -.102E+02 0.174E+03 -.244E+02 0.135E+02 -.178E+03 0.349E+01 -.332E+01 0.420E+01 0.788E-04 0.188E-05 -.486E-03 0.560E+02 0.299E+02 0.880E+02 -.618E+02 -.321E+02 -.935E+02 0.576E+01 0.225E+01 0.540E+01 0.184E-03 0.120E-03 -.117E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.626E+01 -.384E+01 -.120E+01 -.180E-03 -.187E-03 -.110E-03 0.560E+02 0.299E+02 0.880E+02 -.618E+02 -.321E+02 -.935E+02 0.576E+01 0.225E+01 0.540E+01 0.184E-03 0.120E-03 -.117E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.626E+01 -.384E+01 -.120E+01 -.180E-03 -.187E-03 -.110E-03 0.161E+02 -.623E+02 0.742E+00 -.179E+02 0.701E+02 0.105E+01 0.180E+01 -.782E+01 -.174E+01 -.299E-03 -.925E-04 -.682E-03 -.137E+02 0.310E+02 0.194E+03 0.149E+02 -.371E+02 -.198E+03 -.123E+01 0.610E+01 0.442E+01 0.368E-03 0.127E-03 -.374E-03 0.161E+02 -.623E+02 0.742E+00 -.179E+02 0.701E+02 0.105E+01 0.180E+01 -.782E+01 -.174E+01 -.299E-03 -.925E-04 -.682E-03 -.137E+02 0.310E+02 0.194E+03 0.149E+02 -.371E+02 -.198E+03 -.123E+01 0.610E+01 0.442E+01 0.368E-03 0.127E-03 -.374E-03 -.727E+02 -.110E+02 0.642E+02 0.804E+02 0.115E+02 -.663E+02 -.775E+01 -.496E+00 0.211E+01 0.116E-03 0.299E-03 -.254E-03 0.231E+01 -.619E+01 0.157E+03 -.571E+01 0.674E+01 -.161E+03 0.338E+01 -.546E+00 0.466E+01 0.141E-03 0.305E-03 -.457E-03 -.727E+02 -.110E+02 0.642E+02 0.804E+02 0.115E+02 -.663E+02 -.775E+01 -.496E+00 0.211E+01 0.116E-03 0.299E-03 -.254E-03 0.231E+01 -.619E+01 0.157E+03 -.571E+01 0.674E+01 -.161E+03 0.338E+01 -.546E+00 0.466E+01 0.141E-03 0.305E-03 -.457E-03 0.269E+02 0.257E+02 0.787E+02 -.289E+02 -.298E+02 -.824E+02 0.206E+01 0.401E+01 0.366E+01 -.382E-03 -.864E-05 0.964E-04 -.600E+02 -.327E+02 0.115E+03 0.669E+02 0.365E+02 -.117E+03 -.687E+01 -.368E+01 0.201E+01 -.140E-03 -.111E-03 0.611E-04 0.269E+02 0.257E+02 0.787E+02 -.289E+02 -.298E+02 -.824E+02 0.206E+01 0.401E+01 0.366E+01 -.382E-03 -.864E-05 0.964E-04 -.600E+02 -.327E+02 0.115E+03 0.669E+02 0.365E+02 -.117E+03 -.687E+01 -.368E+01 0.201E+01 -.140E-03 -.111E-03 0.611E-04 0.560E+00 -.189E+02 -.518E+02 -.154E+01 0.232E+02 0.464E+02 0.100E+01 -.419E+01 0.542E+01 -.376E-04 0.146E-03 -.565E-03 0.229E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.754E+00 0.686E+01 0.329E+01 -.256E-03 -.273E-03 -.123E-03 0.560E+00 -.189E+02 -.518E+02 -.154E+01 0.232E+02 0.464E+02 0.100E+01 -.419E+01 0.542E+01 -.376E-04 0.146E-03 -.565E-03 0.229E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.754E+00 0.686E+01 0.329E+01 -.256E-03 -.273E-03 -.123E-03 -.488E+02 0.167E+02 -.111E+03 0.549E+02 -.210E+02 0.109E+03 -.608E+01 0.420E+01 0.157E+01 0.451E-04 -.141E-03 -.252E-03 -.452E+02 -.202E+02 -.148E+03 0.512E+02 0.226E+02 0.145E+03 -.608E+01 -.238E+01 0.315E+01 0.277E-03 0.251E-03 -.220E-03 -.488E+02 0.167E+02 -.111E+03 0.549E+02 -.210E+02 0.109E+03 -.608E+01 0.420E+01 0.157E+01 0.451E-04 -.141E-03 -.252E-03 -.452E+02 -.202E+02 -.148E+03 0.512E+02 0.226E+02 0.145E+03 -.608E+01 -.238E+01 0.315E+01 0.277E-03 0.251E-03 -.220E-03 0.488E+02 0.154E+02 -.103E+03 -.551E+02 -.196E+02 0.101E+03 0.627E+01 0.420E+01 0.132E+01 0.177E-04 0.228E-03 -.518E-03 0.485E+02 -.139E+02 -.147E+03 -.547E+02 0.158E+02 0.143E+03 0.622E+01 -.185E+01 0.349E+01 0.309E-03 -.177E-03 -.207E-04 0.488E+02 0.154E+02 -.103E+03 -.551E+02 -.196E+02 0.101E+03 0.627E+01 0.420E+01 0.132E+01 0.177E-04 0.228E-03 -.518E-03 0.485E+02 -.139E+02 -.147E+03 -.547E+02 0.158E+02 0.143E+03 0.622E+01 -.185E+01 0.349E+01 0.309E-03 -.177E-03 -.207E-04 -.377E+01 -.151E+02 -.358E+02 0.507E+01 0.191E+02 0.300E+02 -.128E+01 -.392E+01 0.570E+01 -.128E-03 -.126E-03 -.583E-04 -.157E+02 0.696E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.411E+00 0.772E+01 0.140E+01 0.986E-04 0.343E-03 0.334E-04 -.377E+01 -.151E+02 -.358E+02 0.507E+01 0.191E+02 0.300E+02 -.128E+01 -.392E+01 0.570E+01 -.128E-03 -.126E-03 -.583E-04 -.157E+02 0.696E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.411E+00 0.772E+01 0.140E+01 0.986E-04 0.343E-03 0.334E-04 0.259E+02 -.729E+02 -.186E+03 -.289E+02 0.805E+02 0.185E+03 0.304E+01 -.764E+01 0.916E+00 0.148E-03 0.420E-03 0.227E-03 0.401E+02 0.102E+02 -.117E+01 -.467E+02 -.117E+02 -.318E+01 0.663E+01 0.146E+01 0.434E+01 -.343E-04 0.666E-05 -.465E-03 0.259E+02 -.729E+02 -.186E+03 -.289E+02 0.805E+02 0.185E+03 0.304E+01 -.764E+01 0.916E+00 0.148E-03 0.420E-03 0.227E-03 0.401E+02 0.102E+02 -.117E+01 -.467E+02 -.117E+02 -.318E+01 0.663E+01 0.146E+01 0.434E+01 -.343E-04 0.666E-05 -.465E-03 0.535E+02 0.378E+02 -.239E+03 -.587E+02 -.421E+02 0.244E+03 0.534E+01 0.425E+01 -.479E+01 -.267E-03 -.353E-03 0.873E-03 -.328E+02 0.173E+02 -.817E+01 0.391E+02 -.196E+02 0.412E+01 -.631E+01 0.236E+01 0.400E+01 0.965E-04 0.111E-03 -.541E-03 0.535E+02 0.378E+02 -.239E+03 -.587E+02 -.421E+02 0.244E+03 0.534E+01 0.425E+01 -.479E+01 -.267E-03 -.353E-03 0.873E-03 -.328E+02 0.173E+02 -.817E+01 0.391E+02 -.196E+02 0.412E+01 -.631E+01 0.236E+01 0.400E+01 0.965E-04 0.111E-03 -.541E-03 ----------------------------------------------------------------------------------------------- -.159E+02 0.186E+02 0.193E+03 0.654E-12 0.181E-12 0.250E-12 0.159E+02 -.186E+02 -.193E+03 0.792E-02 -.174E-01 -.800E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02479 -0.18414 15.16417 -0.033104 -0.019102 0.033647 3.58044 4.76616 15.16417 -0.033104 -0.019102 0.033647 6.73593 9.19169 21.22588 0.002877 -0.018462 -0.026124 3.13070 4.24139 21.22588 0.002877 -0.018462 -0.026124 3.16358 8.17090 19.00068 -0.078869 -0.100686 0.081627 4.13787 1.35146 12.86563 -0.098049 0.103185 -0.032975 6.76881 3.22060 19.00068 -0.078869 -0.100686 0.081627 0.53263 6.30176 12.86563 -0.098049 0.103185 -0.032975 0.79314 2.39884 18.89063 0.045739 -0.016058 -0.011890 6.65310 7.05382 12.23436 0.065858 -0.044525 0.093701 4.39837 7.34914 18.89063 0.045739 -0.016058 -0.011890 3.04786 2.10353 12.23436 0.065858 -0.044525 0.093701 3.11033 8.66205 20.49727 -0.010077 0.003480 0.011881 4.39652 0.04571 12.25163 -0.009010 0.023647 -0.046851 6.71557 3.71175 20.49727 -0.010077 0.003480 0.011881 0.79129 4.99600 12.25163 -0.009010 0.023647 -0.046851 3.19622 9.36289 18.18751 -0.002869 0.111865 -0.061212 3.73402 1.06477 14.34266 0.038736 0.001769 -0.024179 6.80145 4.41259 18.18751 -0.002869 0.111865 -0.061212 0.12878 6.01506 14.34266 0.038736 0.001769 -0.024179 1.98033 7.31006 18.77516 0.020558 0.033647 -0.011000 5.38612 2.19288 12.90846 -0.042155 -0.008196 0.006380 5.58557 2.35976 18.77516 0.020558 0.033647 -0.011000 1.78088 7.14317 12.90846 -0.042155 -0.008196 0.006380 1.26028 0.61108 16.64137 -0.063089 0.040872 0.016894 5.74307 8.68489 14.05824 0.082230 -0.160948 -0.137006 4.86552 5.56138 16.64137 -0.063089 0.040872 0.016894 2.13783 3.73460 14.05824 0.082230 -0.160948 -0.137006 1.90314 4.94183 16.49476 -0.006648 0.098951 0.033414 5.06318 4.66297 13.86306 0.024221 -0.018403 -0.011929 5.50837 -0.00846 16.49476 -0.006648 0.098951 0.033414 1.45794 9.61326 13.86306 0.024221 -0.018403 -0.011929 0.70914 7.84227 16.00552 -0.003528 -0.017834 -0.012440 6.95929 1.90368 14.85011 -0.044465 0.025271 -0.060523 4.31437 2.89197 16.00552 -0.003528 -0.017834 -0.012440 3.35405 6.85398 14.85011 -0.044465 0.025271 -0.060523 1.11222 0.60035 20.77917 0.008608 -0.010214 -0.001655 1.01650 7.81660 21.91648 0.016098 -0.023541 -0.001230 4.71745 5.55065 20.77917 0.008608 -0.010214 -0.001655 4.62173 2.86631 21.91648 0.016098 -0.023541 -0.001230 1.54883 5.49464 20.55279 0.010607 -0.038516 0.112787 1.61980 3.01206 22.01295 -0.034963 -0.006998 -0.035410 5.15407 0.54435 20.55279 0.010607 -0.038516 0.112787 5.22503 7.96235 22.01295 -0.034963 -0.006998 -0.035410 2.86456 5.35922 23.04732 -0.108588 -0.053168 0.128465 3.22050 3.40270 19.39654 -0.047845 0.024919 -0.026858 6.46980 0.40892 23.04732 -0.108588 -0.053168 0.128465 6.82573 8.35299 19.39654 -0.047845 0.024919 -0.026858 1.08258 1.42562 17.14268 0.029126 -0.050320 -0.037193 6.12608 8.00718 13.39537 0.003062 0.059109 0.077031 4.68781 6.37592 17.14268 0.029126 -0.050320 -0.037193 2.52084 3.05689 13.39537 0.003062 0.059109 0.077031 1.98401 0.13771 17.09743 -0.005404 0.027765 0.050418 5.19154 9.22596 13.38626 0.013858 -0.050888 0.040108 5.58925 5.08800 17.09743 -0.005404 0.027765 0.050418 1.58631 4.27566 13.38626 0.013858 -0.050888 0.040108 1.20475 4.68836 15.85221 -0.039539 0.011368 -0.075224 5.91150 5.16222 14.01593 0.018975 -0.007915 -0.009716 4.80998 9.63866 15.85221 -0.039539 0.011368 -0.075224 2.30627 0.21192 14.01593 0.018975 -0.007915 -0.009716 1.67765 5.87520 16.69088 0.037092 -0.025760 0.023193 5.23994 3.86415 13.29819 -0.030774 0.008694 0.006156 5.28288 0.92490 16.69088 0.037092 -0.025760 0.023193 1.63471 8.81445 13.29819 -0.030774 0.008694 0.006156 1.65539 7.89838 15.74334 -0.022473 -0.007867 -0.010924 6.35247 2.00693 14.01333 -0.032399 -0.000106 0.026573 5.26063 2.94808 15.74334 -0.022473 -0.007867 -0.010924 2.74723 6.95722 14.01333 -0.032399 -0.000106 0.026573 0.37342 7.12267 15.33284 -0.002590 -0.017188 -0.012517 0.58671 2.35189 14.59480 0.057230 0.041419 0.011259 3.97865 2.17237 15.33284 -0.002590 -0.017188 -0.012517 4.19194 7.30218 14.59480 0.057230 0.041419 0.011259 0.97258 1.21014 19.98270 0.005958 0.013086 -0.028282 0.92517 6.92860 21.47797 -0.012404 0.015294 0.017059 4.57782 6.16044 19.98270 0.005958 0.013086 -0.028282 4.53040 1.97831 21.47797 -0.012404 0.015294 0.017059 1.91023 0.04731 20.55982 0.016395 -0.014027 -0.004415 1.85384 8.13632 21.46520 -0.005394 0.005538 0.028143 5.51546 4.99760 20.55982 0.016395 -0.014027 -0.004415 5.45907 3.18603 21.46520 -0.005394 0.005538 0.028143 0.74073 4.95042 20.36965 -0.048196 -0.023298 0.007375 0.77802 3.25297 21.52849 0.028780 0.027261 0.010532 4.34596 0.00012 20.36965 -0.048196 -0.023298 0.007375 4.38326 8.20327 21.52849 0.028780 0.027261 0.010532 1.72314 6.05809 19.73474 0.030992 0.097296 -0.099487 1.66715 2.04243 21.82402 0.016229 0.006789 0.002263 5.32838 1.10779 19.73474 0.030992 0.097296 -0.099487 5.27239 6.99272 21.82402 0.016229 0.006789 0.002263 2.48533 6.25513 22.94472 0.032540 -0.010300 -0.026923 2.41544 3.21925 18.86122 0.012147 -0.008206 0.018559 6.09056 1.30484 22.94472 0.032540 -0.010300 -0.026923 6.02067 8.16955 18.86122 0.012147 -0.008206 0.018559 -1.38451 -0.06786 23.60585 0.144964 -0.032570 -0.014510 0.40953 8.05077 18.89049 0.019547 0.003872 -0.016990 2.22072 4.88243 23.60585 0.144964 -0.032570 -0.014510 4.01477 3.10048 18.89049 0.019547 0.003872 -0.016990 ----------------------------------------------------------------------------------- total drift: -0.003367 0.001155 0.000422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0358677534 eV energy without entropy= -505.0358677534 energy(sigma->0) = -505.03586775 d Force = 0.2615094E-02[-0.423E-04, 0.527E-02] d Energy = 0.2638801E-02-0.237E-04 d Force = 0.7520066E+00[ 0.768E+00, 0.736E+00] d Ewald = 0.7520462E+00-0.395E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 487( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2055949E-02 (-0.4142067E-01) number of electron 319.9999987 magnetization augmentation part 24.2881825 magnetization free energy = -0.499585867306E+03 energy without entropy= -0.499585867306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 487( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8350008E-03 (-0.9396980E-03) number of electron 319.9999987 magnetization augmentation part 24.2886510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 0.8431 free energy = -0.499586702307E+03 energy without entropy= -0.499586702307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 487( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5342857E-04 (-0.1719721E-04) number of electron 319.9999987 magnetization augmentation part 24.2884620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 0.9544 1.8198 free energy = -0.499586648878E+03 energy without entropy= -0.499586648878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 487( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1025148E-04 (-0.1684070E-04) number of electron 319.9999987 magnetization augmentation part 24.2883108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.1620 0.9316 0.9316 free energy = -0.499586638627E+03 energy without entropy= -0.499586638627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 487( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3079185E-06 (-0.3124915E-05) number of electron 319.9999987 magnetization augmentation part 24.2883108 magnetization free energy = -0.499586638319E+03 energy without entropy= -0.499586638319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6216 2 -41.6216 3 -44.7123 4 -44.7123 5-100.0914 6 -96.4954 7-100.0914 8 -96.4954 9 -79.8493 10 -75.9787 11 -79.8493 12 -75.9787 13 -80.2048 14 -76.0189 15 -80.2048 16 -76.0189 17 -79.4425 18 -76.4542 19 -79.4425 20 -76.4542 21 -79.7846 22 -76.3435 23 -79.7846 24 -76.3435 25 -78.4946 26 -76.8920 27 -78.4946 28 -76.8920 29 -78.4949 30 -76.8801 31 -78.4949 32 -76.8801 33 -77.6272 34 -77.4216 35 -77.6272 36 -77.4216 37 -80.7936 38 -80.7134 39 -80.7936 40 -80.7134 41 -80.7248 42 -80.6973 43 -80.7248 44 -80.6973 45 -81.3811 46 -79.9506 47 -81.3811 48 -79.9506 49 -42.4833 50 -39.7940 51 -42.4833 52 -39.7940 53 -42.2345 54 -39.7431 55 -42.2345 56 -39.7431 57 -42.0167 58 -40.1988 59 -42.0167 60 -40.1988 61 -42.2421 62 -40.1691 63 -42.2421 64 -40.1691 65 -41.5837 66 -39.9353 67 -41.5837 68 -39.9353 69 -40.1661 70 -41.1282 71 -40.1661 72 -41.1282 73 -43.6823 74 -44.2057 75 -43.6823 76 -44.2057 77 -44.1999 78 -44.0372 79 -44.1999 80 -44.0372 81 -44.1994 82 -44.0403 83 -44.1994 84 -44.0403 85 -43.6040 86 -44.2298 87 -43.6040 88 -44.2298 89 -45.1008 90 -43.3831 91 -45.1008 92 -43.3831 93 -45.1717 94 -43.2465 95 -45.1717 96 -43.2465 E-fermi : -2.0890 XC(G=0): -4.2041 alpha+bet : -3.1374 Fermi energy: -2.0890210614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5683 2.00000 2 -28.5497 2.00000 3 -26.1150 2.00000 4 -26.0892 2.00000 5 -25.7213 2.00000 6 -25.6411 2.00000 7 -25.5488 2.00000 8 -25.4874 2.00000 9 -25.4752 2.00000 10 -25.2477 2.00000 11 -25.1351 2.00000 12 -25.0861 2.00000 13 -24.9486 2.00000 14 -24.9237 2.00000 15 -24.6607 2.00000 16 -24.6556 2.00000 17 -24.4156 2.00000 18 -24.4055 2.00000 19 -24.3914 2.00000 20 -24.3575 2.00000 21 -24.1545 2.00000 22 -24.0634 2.00000 23 -23.2924 2.00000 24 -23.2605 2.00000 25 -23.1947 2.00000 26 -23.1873 2.00000 27 -22.3163 2.00000 28 -22.3052 2.00000 29 -22.0014 2.00000 30 -22.0006 2.00000 31 -21.6599 2.00000 32 -21.5763 2.00000 33 -21.4795 2.00000 34 -21.4418 2.00000 35 -20.8925 2.00000 36 -20.7228 2.00000 37 -20.7017 2.00000 38 -20.5966 2.00000 39 -20.5168 2.00000 40 -20.4743 2.00000 41 -14.8457 2.00000 42 -14.4805 2.00000 43 -13.9506 2.00000 44 -13.8304 2.00000 45 -13.7660 2.00000 46 -13.7450 2.00000 47 -13.5338 2.00000 48 -13.2174 2.00000 49 -12.9405 2.00000 50 -12.8593 2.00000 51 -12.8447 2.00000 52 -12.8190 2.00000 53 -12.6344 2.00000 54 -12.6161 2.00000 55 -11.9982 2.00000 56 -11.8720 2.00000 57 -11.8090 2.00000 58 -11.6861 2.00000 59 -11.6554 2.00000 60 -11.2402 2.00000 61 -11.1932 2.00000 62 -11.1464 2.00000 63 -11.1408 2.00000 64 -11.0210 2.00000 65 -10.8902 2.00000 66 -10.8699 2.00000 67 -10.7399 2.00000 68 -10.6871 2.00000 69 -10.5516 2.00000 70 -10.5461 2.00000 71 -10.3887 2.00000 72 -10.3575 2.00000 73 -10.2833 2.00000 74 -10.2476 2.00000 75 -10.2057 2.00000 76 -10.0521 2.00000 77 -9.9956 2.00000 78 -9.8728 2.00000 79 -9.8146 2.00000 80 -9.8109 2.00000 81 -9.7759 2.00000 82 -9.6879 2.00000 83 -9.5082 2.00000 84 -9.4222 2.00000 85 -9.0304 2.00000 86 -8.9855 2.00000 87 -8.8430 2.00000 88 -8.6504 2.00000 89 -8.5641 2.00000 90 -8.5281 2.00000 91 -8.4851 2.00000 92 -8.4512 2.00000 93 -8.3922 2.00000 94 -8.3753 2.00000 95 -8.3293 2.00000 96 -8.2441 2.00000 97 -8.2395 2.00000 98 -8.1357 2.00000 99 -8.0193 2.00000 100 -8.0073 2.00000 101 -8.0007 2.00000 102 -7.9472 2.00000 103 -7.9310 2.00000 104 -7.8837 2.00000 105 -7.8591 2.00000 106 -7.8549 2.00000 107 -7.7751 2.00000 108 -7.7699 2.00000 109 -7.7277 2.00000 110 -7.6862 2.00000 111 -7.5898 2.00000 112 -7.5721 2.00000 113 -7.5311 2.00000 114 -7.4851 2.00000 115 -7.4314 2.00000 116 -7.2418 2.00000 117 -7.1197 2.00000 118 -6.9776 2.00000 119 -6.9646 2.00000 120 -6.7922 2.00000 121 -6.7644 2.00000 122 -6.7509 2.00000 123 -6.7241 2.00000 124 -6.6695 2.00000 125 -6.4819 2.00000 126 -6.4181 2.00000 127 -6.2933 2.00000 128 -6.2769 2.00000 129 -6.2388 2.00000 130 -6.2129 2.00000 131 -6.0633 2.00000 132 -6.0082 2.00000 133 -5.4775 2.00000 134 -5.4168 2.00000 135 -5.3321 2.00000 136 -5.2652 2.00000 137 -5.2370 2.00000 138 -5.1535 2.00000 139 -5.0454 2.00000 140 -4.8270 2.00000 141 -4.7458 2.00000 142 -4.6834 2.00000 143 -4.5558 2.00000 144 -4.5522 2.00000 145 -4.4006 2.00000 146 -4.3836 2.00000 147 -4.2385 2.00000 148 -4.2321 2.00000 149 -4.1995 2.00000 150 -4.1402 2.00000 151 -4.0737 2.00000 152 -4.0592 2.00000 153 -3.7579 2.00000 154 -3.6775 2.00000 155 -2.7730 2.00000 156 -2.7444 2.00000 157 -2.6766 2.00000 158 -2.5698 2.00000 159 -2.4278 2.00000 160 -2.4111 2.00000 161 -1.3001 0.00000 162 0.0578 0.00000 163 0.2322 0.00000 164 0.6311 0.00000 165 1.2046 0.00000 166 1.4548 0.00000 167 1.9190 0.00000 168 1.9466 0.00000 169 2.0209 0.00000 170 2.1197 0.00000 171 2.1671 0.00000 172 2.3476 0.00000 173 2.5077 0.00000 174 2.5454 0.00000 175 2.6731 0.00000 176 2.8323 0.00000 177 2.9211 0.00000 178 2.9347 0.00000 179 3.0187 0.00000 180 3.1109 0.00000 181 3.1462 0.00000 182 3.2381 0.00000 183 3.3085 0.00000 184 3.3916 0.00000 185 3.4431 0.00000 186 3.5983 0.00000 187 3.6500 0.00000 188 3.7904 0.00000 189 3.8645 0.00000 190 3.9274 0.00000 191 3.9492 0.00000 192 4.0514 0.00000 193 4.1145 0.00000 194 4.1560 0.00000 195 4.2183 0.00000 196 4.3025 0.00000 197 4.3191 0.00000 198 4.4850 0.00000 199 4.4900 0.00000 200 4.6191 0.00000 201 4.8815 0.00000 202 4.9540 0.00000 203 5.0987 0.00000 204 5.1203 0.00000 205 5.1676 0.00000 206 5.1790 0.00000 207 5.2615 0.00000 208 5.3244 0.00000 209 5.3709 0.00000 210 5.4039 0.00000 211 5.4343 0.00000 212 5.5103 0.00000 213 5.5114 0.00000 214 5.5359 0.00000 215 5.6248 0.00000 216 5.6581 0.00000 217 5.6821 0.00000 218 5.7733 0.00000 219 5.7770 0.00000 220 5.8084 0.00000 221 5.8119 0.00000 222 5.9144 0.00000 223 6.0371 0.00000 224 6.0697 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5616 2.00000 2 -28.5523 2.00000 3 -26.1069 2.00000 4 -26.0940 2.00000 5 -25.7100 2.00000 6 -25.6734 2.00000 7 -25.5260 2.00000 8 -25.4913 2.00000 9 -25.4355 2.00000 10 -25.3173 2.00000 11 -25.1281 2.00000 12 -25.1039 2.00000 13 -24.9417 2.00000 14 -24.9292 2.00000 15 -24.7072 2.00000 16 -24.6979 2.00000 17 -24.4811 2.00000 18 -24.4648 2.00000 19 -24.2546 2.00000 20 -24.2350 2.00000 21 -24.1360 2.00000 22 -24.0718 2.00000 23 -23.2854 2.00000 24 -23.2694 2.00000 25 -23.1930 2.00000 26 -23.1893 2.00000 27 -22.3108 2.00000 28 -22.3054 2.00000 29 -22.0242 2.00000 30 -22.0222 2.00000 31 -21.6289 2.00000 32 -21.5398 2.00000 33 -21.5126 2.00000 34 -21.4465 2.00000 35 -20.8317 2.00000 36 -20.7476 2.00000 37 -20.6838 2.00000 38 -20.6292 2.00000 39 -20.5114 2.00000 40 -20.4923 2.00000 41 -14.8145 2.00000 42 -14.6476 2.00000 43 -13.9440 2.00000 44 -13.8746 2.00000 45 -13.7679 2.00000 46 -13.7535 2.00000 47 -13.3993 2.00000 48 -13.2669 2.00000 49 -13.1207 2.00000 50 -13.1062 2.00000 51 -12.8240 2.00000 52 -12.8008 2.00000 53 -12.5606 2.00000 54 -12.5045 2.00000 55 -11.9400 2.00000 56 -11.9283 2.00000 57 -11.6186 2.00000 58 -11.5515 2.00000 59 -11.5444 2.00000 60 -11.2988 2.00000 61 -11.1777 2.00000 62 -11.1439 2.00000 63 -11.1276 2.00000 64 -11.0655 2.00000 65 -10.8809 2.00000 66 -10.8493 2.00000 67 -10.7738 2.00000 68 -10.6826 2.00000 69 -10.5079 2.00000 70 -10.5054 2.00000 71 -10.3144 2.00000 72 -10.2821 2.00000 73 -10.2362 2.00000 74 -10.2032 2.00000 75 -10.1654 2.00000 76 -10.1164 2.00000 77 -10.0593 2.00000 78 -9.9780 2.00000 79 -9.8310 2.00000 80 -9.7587 2.00000 81 -9.7586 2.00000 82 -9.6530 2.00000 83 -9.4752 2.00000 84 -9.4576 2.00000 85 -9.0662 2.00000 86 -9.0319 2.00000 87 -8.8078 2.00000 88 -8.6907 2.00000 89 -8.6133 2.00000 90 -8.5525 2.00000 91 -8.4670 2.00000 92 -8.3805 2.00000 93 -8.3567 2.00000 94 -8.3253 2.00000 95 -8.2734 2.00000 96 -8.2379 2.00000 97 -8.1727 2.00000 98 -8.1332 2.00000 99 -8.1153 2.00000 100 -8.0613 2.00000 101 -8.0411 2.00000 102 -8.0004 2.00000 103 -7.9906 2.00000 104 -7.9677 2.00000 105 -7.8873 2.00000 106 -7.8015 2.00000 107 -7.7875 2.00000 108 -7.7158 2.00000 109 -7.6897 2.00000 110 -7.6553 2.00000 111 -7.6018 2.00000 112 -7.5881 2.00000 113 -7.5423 2.00000 114 -7.5326 2.00000 115 -7.4659 2.00000 116 -7.4518 2.00000 117 -7.0539 2.00000 118 -7.0238 2.00000 119 -6.8656 2.00000 120 -6.8035 2.00000 121 -6.7662 2.00000 122 -6.7450 2.00000 123 -6.6493 2.00000 124 -6.6165 2.00000 125 -6.4786 2.00000 126 -6.4276 2.00000 127 -6.3581 2.00000 128 -6.3286 2.00000 129 -6.2361 2.00000 130 -6.2129 2.00000 131 -6.1197 2.00000 132 -6.0976 2.00000 133 -5.4948 2.00000 134 -5.4551 2.00000 135 -5.3244 2.00000 136 -5.2534 2.00000 137 -5.1876 2.00000 138 -5.1436 2.00000 139 -4.9761 2.00000 140 -4.8729 2.00000 141 -4.7387 2.00000 142 -4.7213 2.00000 143 -4.5765 2.00000 144 -4.5740 2.00000 145 -4.4341 2.00000 146 -4.4245 2.00000 147 -4.2677 2.00000 148 -4.2528 2.00000 149 -4.1756 2.00000 150 -4.1140 2.00000 151 -4.0468 2.00000 152 -4.0300 2.00000 153 -3.7316 2.00000 154 -3.6884 2.00000 155 -2.7621 2.00000 156 -2.7496 2.00000 157 -2.6484 2.00000 158 -2.5942 2.00000 159 -2.4292 2.00000 160 -2.4192 2.00000 161 -0.9066 0.00000 162 -0.0924 0.00000 163 0.5674 0.00000 164 0.6886 0.00000 165 0.9666 0.00000 166 1.4403 0.00000 167 1.6503 0.00000 168 1.7641 0.00000 169 1.9340 0.00000 170 2.1841 0.00000 171 2.2629 0.00000 172 2.4271 0.00000 173 2.5650 0.00000 174 2.6098 0.00000 175 2.6485 0.00000 176 2.7404 0.00000 177 2.8906 0.00000 178 3.0074 0.00000 179 3.0910 0.00000 180 3.1534 0.00000 181 3.1728 0.00000 182 3.2143 0.00000 183 3.3914 0.00000 184 3.4322 0.00000 185 3.4492 0.00000 186 3.5966 0.00000 187 3.6038 0.00000 188 3.6468 0.00000 189 3.7708 0.00000 190 3.8935 0.00000 191 4.0915 0.00000 192 4.1337 0.00000 193 4.2383 0.00000 194 4.3029 0.00000 195 4.3384 0.00000 196 4.4586 0.00000 197 4.4670 0.00000 198 4.5172 0.00000 199 4.6028 0.00000 200 4.6848 0.00000 201 4.7044 0.00000 202 4.8580 0.00000 203 4.9218 0.00000 204 4.9995 0.00000 205 5.0193 0.00000 206 5.1713 0.00000 207 5.2016 0.00000 208 5.2440 0.00000 209 5.2783 0.00000 210 5.3179 0.00000 211 5.3355 0.00000 212 5.3929 0.00000 213 5.5302 0.00000 214 5.6070 0.00000 215 5.6616 0.00000 216 5.6743 0.00000 217 5.7483 0.00000 218 5.7974 0.00000 219 5.8150 0.00000 220 5.8615 0.00000 221 5.9186 0.00000 222 5.9297 0.00000 223 5.9885 0.00000 224 6.0509 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5591 2.00000 2 -28.5591 2.00000 3 -26.1012 2.00000 4 -26.1012 2.00000 5 -25.6802 2.00000 6 -25.6802 2.00000 7 -25.5731 2.00000 8 -25.5731 2.00000 9 -25.2758 2.00000 10 -25.2758 2.00000 11 -25.1480 2.00000 12 -25.1480 2.00000 13 -24.9362 2.00000 14 -24.9362 2.00000 15 -24.6570 2.00000 16 -24.6570 2.00000 17 -24.4092 2.00000 18 -24.4092 2.00000 19 -24.3746 2.00000 20 -24.3746 2.00000 21 -24.1061 2.00000 22 -24.1061 2.00000 23 -23.2771 2.00000 24 -23.2771 2.00000 25 -23.1909 2.00000 26 -23.1909 2.00000 27 -22.3104 2.00000 28 -22.3104 2.00000 29 -22.0012 2.00000 30 -22.0012 2.00000 31 -21.5748 2.00000 32 -21.5748 2.00000 33 -21.5191 2.00000 34 -21.5191 2.00000 35 -20.7935 2.00000 36 -20.7935 2.00000 37 -20.6453 2.00000 38 -20.6453 2.00000 39 -20.4982 2.00000 40 -20.4982 2.00000 41 -14.7110 2.00000 42 -14.7110 2.00000 43 -13.8195 2.00000 44 -13.8195 2.00000 45 -13.6714 2.00000 46 -13.6714 2.00000 47 -13.4987 2.00000 48 -13.4987 2.00000 49 -12.9126 2.00000 50 -12.9126 2.00000 51 -12.8001 2.00000 52 -12.8001 2.00000 53 -12.6749 2.00000 54 -12.6749 2.00000 55 -11.8888 2.00000 56 -11.8888 2.00000 57 -11.7239 2.00000 58 -11.7239 2.00000 59 -11.4796 2.00000 60 -11.4796 2.00000 61 -11.1629 2.00000 62 -11.1629 2.00000 63 -11.0963 2.00000 64 -11.0963 2.00000 65 -10.8454 2.00000 66 -10.8454 2.00000 67 -10.7918 2.00000 68 -10.7918 2.00000 69 -10.5221 2.00000 70 -10.5221 2.00000 71 -10.3631 2.00000 72 -10.3631 2.00000 73 -10.2468 2.00000 74 -10.2468 2.00000 75 -10.1458 2.00000 76 -10.1458 2.00000 77 -9.8526 2.00000 78 -9.8526 2.00000 79 -9.8378 2.00000 80 -9.8378 2.00000 81 -9.7971 2.00000 82 -9.7971 2.00000 83 -9.3871 2.00000 84 -9.3871 2.00000 85 -9.1255 2.00000 86 -9.1255 2.00000 87 -8.6983 2.00000 88 -8.6983 2.00000 89 -8.5436 2.00000 90 -8.5436 2.00000 91 -8.4312 2.00000 92 -8.4312 2.00000 93 -8.3579 2.00000 94 -8.3579 2.00000 95 -8.2688 2.00000 96 -8.2688 2.00000 97 -8.1462 2.00000 98 -8.1462 2.00000 99 -8.0157 2.00000 100 -8.0157 2.00000 101 -8.0079 2.00000 102 -8.0079 2.00000 103 -7.9096 2.00000 104 -7.9096 2.00000 105 -7.8534 2.00000 106 -7.8534 2.00000 107 -7.7813 2.00000 108 -7.7813 2.00000 109 -7.7226 2.00000 110 -7.7226 2.00000 111 -7.5697 2.00000 112 -7.5697 2.00000 113 -7.5320 2.00000 114 -7.5320 2.00000 115 -7.4257 2.00000 116 -7.4257 2.00000 117 -7.0861 2.00000 118 -7.0861 2.00000 119 -6.8906 2.00000 120 -6.8906 2.00000 121 -6.7426 2.00000 122 -6.7426 2.00000 123 -6.6243 2.00000 124 -6.6243 2.00000 125 -6.3922 2.00000 126 -6.3922 2.00000 127 -6.3168 2.00000 128 -6.3168 2.00000 129 -6.2380 2.00000 130 -6.2380 2.00000 131 -6.0427 2.00000 132 -6.0427 2.00000 133 -5.4303 2.00000 134 -5.4303 2.00000 135 -5.3003 2.00000 136 -5.3003 2.00000 137 -5.2008 2.00000 138 -5.2008 2.00000 139 -4.9410 2.00000 140 -4.9410 2.00000 141 -4.6776 2.00000 142 -4.6776 2.00000 143 -4.5814 2.00000 144 -4.5814 2.00000 145 -4.3844 2.00000 146 -4.3844 2.00000 147 -4.2620 2.00000 148 -4.2620 2.00000 149 -4.1429 2.00000 150 -4.1429 2.00000 151 -4.0840 2.00000 152 -4.0840 2.00000 153 -3.7196 2.00000 154 -3.7196 2.00000 155 -2.7546 2.00000 156 -2.7546 2.00000 157 -2.6231 2.00000 158 -2.6231 2.00000 159 -2.4257 2.00000 160 -2.4257 2.00000 161 -0.8283 0.00000 162 -0.8283 0.00000 163 0.6323 0.00000 164 0.6323 0.00000 165 1.5142 0.00000 166 1.5142 0.00000 167 1.6960 0.00000 168 1.6960 0.00000 169 2.0519 0.00000 170 2.0519 0.00000 171 2.3512 0.00000 172 2.3512 0.00000 173 2.6595 0.00000 174 2.6595 0.00000 175 2.6841 0.00000 176 2.6841 0.00000 177 2.9267 0.00000 178 2.9267 0.00000 179 3.0579 0.00000 180 3.0579 0.00000 181 3.1546 0.00000 182 3.1546 0.00000 183 3.3434 0.00000 184 3.3434 0.00000 185 3.4893 0.00000 186 3.4893 0.00000 187 3.6318 0.00000 188 3.6318 0.00000 189 3.8466 0.00000 190 3.8466 0.00000 191 4.0037 0.00000 192 4.0037 0.00000 193 4.3340 0.00000 194 4.3340 0.00000 195 4.4012 0.00000 196 4.4012 0.00000 197 4.4916 0.00000 198 4.4916 0.00000 199 4.6194 0.00000 200 4.6194 0.00000 201 4.8149 0.00000 202 4.8149 0.00000 203 4.9352 0.00000 204 4.9352 0.00000 205 5.0134 0.00000 206 5.0134 0.00000 207 5.2169 0.00000 208 5.2169 0.00000 209 5.3581 0.00000 210 5.3581 0.00000 211 5.4589 0.00000 212 5.4589 0.00000 213 5.5057 0.00000 214 5.5057 0.00000 215 5.6376 0.00000 216 5.6376 0.00000 217 5.7667 0.00000 218 5.7667 0.00000 219 5.9266 0.00000 220 5.9266 0.00000 221 5.9833 0.00000 222 5.9833 0.00000 223 6.0537 0.00000 224 6.0537 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5577 2.00000 2 -28.5563 2.00000 3 -26.1007 2.00000 4 -26.0977 2.00000 5 -25.6834 2.00000 6 -25.6636 2.00000 7 -25.6032 2.00000 8 -25.5740 2.00000 9 -25.2615 2.00000 10 -25.2586 2.00000 11 -25.1764 2.00000 12 -25.1616 2.00000 13 -24.9389 2.00000 14 -24.9320 2.00000 15 -24.7198 2.00000 16 -24.7035 2.00000 17 -24.4817 2.00000 18 -24.4580 2.00000 19 -24.2484 2.00000 20 -24.2411 2.00000 21 -24.1043 2.00000 22 -24.0972 2.00000 23 -23.2836 2.00000 24 -23.2698 2.00000 25 -23.1924 2.00000 26 -23.1916 2.00000 27 -22.3128 2.00000 28 -22.3036 2.00000 29 -22.0355 2.00000 30 -22.0132 2.00000 31 -21.6361 2.00000 32 -21.5529 2.00000 33 -21.4887 2.00000 34 -21.4311 2.00000 35 -20.8723 2.00000 36 -20.7588 2.00000 37 -20.6643 2.00000 38 -20.6108 2.00000 39 -20.5222 2.00000 40 -20.4836 2.00000 41 -14.7598 2.00000 42 -14.7383 2.00000 43 -13.8462 2.00000 44 -13.8433 2.00000 45 -13.7477 2.00000 46 -13.7270 2.00000 47 -13.4471 2.00000 48 -13.4160 2.00000 49 -13.1153 2.00000 50 -13.0848 2.00000 51 -12.8372 2.00000 52 -12.8129 2.00000 53 -12.5547 2.00000 54 -12.5154 2.00000 55 -11.8704 2.00000 56 -11.7753 2.00000 57 -11.7139 2.00000 58 -11.6742 2.00000 59 -11.4692 2.00000 60 -11.3222 2.00000 61 -11.1987 2.00000 62 -11.1259 2.00000 63 -11.1224 2.00000 64 -11.0777 2.00000 65 -10.8449 2.00000 66 -10.8429 2.00000 67 -10.8102 2.00000 68 -10.7108 2.00000 69 -10.5665 2.00000 70 -10.3906 2.00000 71 -10.3479 2.00000 72 -10.2347 2.00000 73 -10.2094 2.00000 74 -10.1938 2.00000 75 -10.1629 2.00000 76 -10.1568 2.00000 77 -10.0123 2.00000 78 -9.9853 2.00000 79 -9.8315 2.00000 80 -9.7728 2.00000 81 -9.7435 2.00000 82 -9.7395 2.00000 83 -9.4552 2.00000 84 -9.3883 2.00000 85 -9.2119 2.00000 86 -9.0042 2.00000 87 -8.7345 2.00000 88 -8.7316 2.00000 89 -8.6398 2.00000 90 -8.5939 2.00000 91 -8.4391 2.00000 92 -8.4140 2.00000 93 -8.3379 2.00000 94 -8.3327 2.00000 95 -8.2512 2.00000 96 -8.2430 2.00000 97 -8.1645 2.00000 98 -8.1498 2.00000 99 -8.1126 2.00000 100 -8.0989 2.00000 101 -8.0883 2.00000 102 -7.9818 2.00000 103 -7.9803 2.00000 104 -7.8709 2.00000 105 -7.8482 2.00000 106 -7.8017 2.00000 107 -7.7859 2.00000 108 -7.7041 2.00000 109 -7.6985 2.00000 110 -7.6566 2.00000 111 -7.6182 2.00000 112 -7.6041 2.00000 113 -7.5507 2.00000 114 -7.5143 2.00000 115 -7.4459 2.00000 116 -7.3096 2.00000 117 -7.1167 2.00000 118 -7.0178 2.00000 119 -6.9882 2.00000 120 -6.8190 2.00000 121 -6.7698 2.00000 122 -6.7535 2.00000 123 -6.6673 2.00000 124 -6.5268 2.00000 125 -6.4636 2.00000 126 -6.4063 2.00000 127 -6.3860 2.00000 128 -6.3785 2.00000 129 -6.2339 2.00000 130 -6.2135 2.00000 131 -6.1089 2.00000 132 -6.0980 2.00000 133 -5.5274 2.00000 134 -5.4324 2.00000 135 -5.3301 2.00000 136 -5.2356 2.00000 137 -5.1726 2.00000 138 -5.1592 2.00000 139 -4.9866 2.00000 140 -4.8853 2.00000 141 -4.7071 2.00000 142 -4.7055 2.00000 143 -4.6070 2.00000 144 -4.5896 2.00000 145 -4.5061 2.00000 146 -4.3620 2.00000 147 -4.2353 2.00000 148 -4.2186 2.00000 149 -4.1591 2.00000 150 -4.1457 2.00000 151 -4.1182 2.00000 152 -3.9936 2.00000 153 -3.7294 2.00000 154 -3.6873 2.00000 155 -2.7559 2.00000 156 -2.7557 2.00000 157 -2.6664 2.00000 158 -2.5726 2.00000 159 -2.4407 2.00000 160 -2.4034 2.00000 161 -0.5390 0.00000 162 -0.5009 0.00000 163 0.4449 0.00000 164 0.5727 0.00000 165 1.1384 0.00000 166 1.2050 0.00000 167 1.7825 0.00000 168 1.9535 0.00000 169 2.0933 0.00000 170 2.1581 0.00000 171 2.2695 0.00000 172 2.4330 0.00000 173 2.5664 0.00000 174 2.5916 0.00000 175 2.7861 0.00000 176 2.8067 0.00000 177 2.9106 0.00000 178 2.9811 0.00000 179 3.1234 0.00000 180 3.1653 0.00000 181 3.2298 0.00000 182 3.2563 0.00000 183 3.3941 0.00000 184 3.4019 0.00000 185 3.4684 0.00000 186 3.5824 0.00000 187 3.6117 0.00000 188 3.6935 0.00000 189 3.7331 0.00000 190 3.7703 0.00000 191 3.9701 0.00000 192 4.0333 0.00000 193 4.1722 0.00000 194 4.2275 0.00000 195 4.3103 0.00000 196 4.4118 0.00000 197 4.5587 0.00000 198 4.5652 0.00000 199 4.6932 0.00000 200 4.7138 0.00000 201 4.8289 0.00000 202 4.8307 0.00000 203 4.8716 0.00000 204 4.9098 0.00000 205 4.9843 0.00000 206 5.0812 0.00000 207 5.1167 0.00000 208 5.1764 0.00000 209 5.2655 0.00000 210 5.3756 0.00000 211 5.4101 0.00000 212 5.4620 0.00000 213 5.5447 0.00000 214 5.5542 0.00000 215 5.5871 0.00000 216 5.5941 0.00000 217 5.6710 0.00000 218 5.7247 0.00000 219 5.7560 0.00000 220 5.8160 0.00000 221 5.8186 0.00000 222 5.9124 0.00000 223 5.9329 0.00000 224 5.9991 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 0.000 0.002 -0.002 0.000 0.005 -0.004 9.686 30.973 0.000 0.009 -0.008 0.001 0.018 -0.016 0.000 0.000 6.912 -0.000 -0.001 10.348 -0.001 -0.001 0.002 0.009 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.348 0.000 0.001 10.348 -0.001 -0.001 14.569 -0.002 -0.002 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.348 -0.002 0.003 14.569 -0.001 -0.002 -0.005 0.001 0.001 -0.006 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.007 0.001 0.001 0.000 0.001 0.000 0.007 0.002 0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.897 -0.042 -0.002 -0.034 0.026 -0.000 0.004 -0.004 0.004 0.015 -0.009 -0.020 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.007 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.003 -0.006 -0.011 -0.034 0.001 0.007 0.099 -0.012 -0.001 -0.011 0.001 -0.006 -0.003 0.000 0.013 -0.006 0.026 -0.002 0.002 -0.012 0.114 -0.000 0.001 -0.013 -0.009 -0.005 0.005 -0.015 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.011 0.005 0.015 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.003 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.020 0.001 -0.006 0.013 -0.015 0.001 -0.002 0.002 0.011 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288158 Edisp (eV): -5.45228 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81887.29722 82372.24496-88981.32593 -380.36999 219.48905 523.39112 Hartree 86623.19456 86994.16510-81116.36741 -246.67079 84.96056 311.84101 E(xc) -1471.38334 -1470.75878 -1473.96062 -0.63825 0.63691 1.53893 Local ************************165734.23813 614.16865 -262.20905 -798.86998 n-local -841.81794 -835.05485 -859.42204 -1.84723 -2.70987 1.49379 augment 207.57317 208.21630 219.85859 0.73720 -2.89905 -2.11094 Kinetic 6078.69492 6076.65931 6268.95114 13.21833 -38.03777 -36.19191 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81430 -6.84479 -5.89549 0.12800 -0.13699 0.06368 ------------------------------------------------------------------------------------- Total 5.49860 3.04368 -1.18499 -1.27407 -0.90622 1.15570 in kB 4.74641 2.62731 -1.02289 -1.09978 -0.78225 0.99760 external pressure = 2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.452E+01 -.210E+01 0.152E+03 -.363E+01 0.204E+01 -.153E+03 -.940E+00 0.378E-01 0.115E+01 0.228E-03 -.129E-03 0.500E-03 0.452E+01 -.210E+01 0.152E+03 -.363E+01 0.204E+01 -.153E+03 -.940E+00 0.378E-01 0.115E+01 0.228E-03 -.129E-03 0.500E-03 -.531E+01 0.181E+01 -.289E+03 0.515E+01 -.230E+01 0.288E+03 0.175E+00 0.483E+00 0.112E+01 0.197E-03 -.109E-03 -.252E-03 -.531E+01 0.181E+01 -.289E+03 0.515E+01 -.230E+01 0.288E+03 0.175E+00 0.483E+00 0.112E+01 0.197E-03 -.109E-03 -.252E-03 -.259E+01 -.124E+01 -.299E+03 0.217E+01 0.296E+01 0.293E+03 0.353E+00 -.179E+01 0.599E+01 -.509E-03 -.541E-04 0.151E-03 -.329E+01 0.335E+01 0.993E+03 0.163E+01 -.418E+01 -.998E+03 0.158E+01 0.919E+00 0.419E+01 -.659E-03 0.368E-04 -.560E-03 -.259E+01 -.124E+01 -.299E+03 0.217E+01 0.296E+01 0.293E+03 0.353E+00 -.179E+01 0.599E+01 -.509E-03 -.541E-04 0.151E-03 -.329E+01 0.335E+01 0.993E+03 0.163E+01 -.418E+01 -.998E+03 0.158E+01 0.919E+00 0.419E+01 -.659E-03 0.368E-04 -.560E-03 -.191E+03 0.123E+03 -.227E+03 0.227E+03 -.146E+03 0.220E+03 -.362E+02 0.229E+02 0.712E+01 0.831E-03 0.392E-03 0.626E-03 0.209E+03 -.112E+03 0.123E+04 -.244E+03 0.134E+03 -.125E+04 0.354E+02 -.218E+02 0.272E+02 -.204E-02 -.992E-03 -.719E-03 -.191E+03 0.123E+03 -.227E+03 0.227E+03 -.146E+03 0.220E+03 -.362E+02 0.229E+02 0.712E+01 0.831E-03 0.392E-03 0.626E-03 0.209E+03 -.112E+03 0.123E+04 -.244E+03 0.134E+03 -.125E+04 0.354E+02 -.218E+02 0.272E+02 -.204E-02 -.992E-03 -.719E-03 0.103E+02 -.820E+02 -.884E+03 -.113E+02 0.919E+02 0.914E+03 0.908E+00 -.988E+01 -.303E+02 -.832E-03 0.347E-03 0.128E-03 -.282E+02 0.234E+03 0.122E+04 0.338E+02 -.275E+03 -.125E+04 -.564E+01 0.415E+02 0.268E+02 0.207E-02 -.318E-02 -.326E-02 0.103E+02 -.820E+02 -.884E+03 -.113E+02 0.919E+02 0.914E+03 0.908E+00 -.988E+01 -.303E+02 -.832E-03 0.347E-03 0.128E-03 -.282E+02 0.234E+03 0.122E+04 0.338E+02 -.275E+03 -.125E+04 -.564E+01 0.415E+02 0.268E+02 0.207E-02 -.318E-02 -.326E-02 -.209E+02 -.213E+03 0.664E+01 0.251E+02 0.255E+03 -.358E+02 -.426E+01 -.421E+02 0.292E+02 -.648E-03 0.245E-02 0.661E-03 0.822E+02 0.735E+02 0.444E+03 -.913E+02 -.839E+02 -.413E+03 0.919E+01 0.104E+02 -.319E+02 -.153E-03 -.252E-02 0.414E-02 -.209E+02 -.213E+03 0.664E+01 0.251E+02 0.255E+03 -.358E+02 -.426E+01 -.421E+02 0.292E+02 -.648E-03 0.245E-02 0.661E-03 0.822E+02 0.735E+02 0.444E+03 -.913E+02 -.839E+02 -.413E+03 0.919E+01 0.104E+02 -.319E+02 -.153E-03 -.252E-02 0.414E-02 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.347E+02 0.251E+02 0.130E+02 0.672E-03 0.218E-02 -.491E-03 -.224E+03 -.123E+03 0.104E+04 0.258E+03 0.145E+03 -.105E+04 -.332E+02 -.227E+02 0.776E+01 0.789E-03 0.168E-02 -.504E-03 0.172E+03 0.135E+03 -.185E+03 -.207E+03 -.160E+03 0.172E+03 0.347E+02 0.251E+02 0.130E+02 0.672E-03 0.218E-02 -.491E-03 -.224E+03 -.123E+03 0.104E+04 0.258E+03 0.145E+03 -.105E+04 -.332E+02 -.227E+02 0.776E+01 0.789E-03 0.168E-02 -.504E-03 -.340E+01 -.179E+02 0.181E+03 -.124E+02 0.676E+01 -.214E+03 0.158E+02 0.111E+02 0.328E+02 -.295E-02 -.636E-03 0.222E-02 0.174E+02 0.185E+02 0.649E+03 -.176E+02 -.182E+02 -.618E+03 0.264E+00 -.389E+00 -.311E+02 0.454E-02 -.386E-02 -.158E-02 -.340E+01 -.179E+02 0.181E+03 -.124E+02 0.676E+01 -.214E+03 0.158E+02 0.111E+02 0.328E+02 -.295E-02 -.636E-03 0.222E-02 0.174E+02 0.185E+02 0.649E+03 -.176E+02 -.182E+02 -.618E+03 0.264E+00 -.389E+00 -.311E+02 0.454E-02 -.386E-02 -.158E-02 -.269E+02 0.615E+02 0.121E+03 0.551E+02 -.866E+02 -.102E+03 -.282E+02 0.252E+02 -.189E+02 -.131E-02 0.878E-03 -.949E-03 0.534E+02 -.471E+02 0.789E+03 -.804E+02 0.577E+02 -.783E+03 0.270E+02 -.106E+02 -.584E+01 0.249E-02 0.847E-03 -.216E-03 -.269E+02 0.615E+02 0.121E+03 0.551E+02 -.866E+02 -.102E+03 -.282E+02 0.252E+02 -.189E+02 -.131E-02 0.878E-03 -.949E-03 0.534E+02 -.471E+02 0.789E+03 -.804E+02 0.577E+02 -.783E+03 0.270E+02 -.106E+02 -.584E+01 0.249E-02 0.847E-03 -.216E-03 0.538E+02 -.272E+02 0.179E+03 -.767E+02 0.395E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.313E-02 0.192E-03 0.175E-02 -.488E+02 -.194E+02 0.492E+03 0.354E+02 0.717E+01 -.463E+03 0.133E+02 0.123E+02 -.287E+02 0.182E-02 0.228E-02 0.125E-02 0.538E+02 -.272E+02 0.179E+03 -.767E+02 0.395E+02 -.151E+03 0.228E+02 -.124E+02 -.281E+02 -.313E-02 0.192E-03 0.175E-02 -.488E+02 -.194E+02 0.492E+03 0.354E+02 0.717E+01 -.463E+03 0.133E+02 0.123E+02 -.287E+02 0.182E-02 0.228E-02 0.125E-02 -.578E+01 0.142E+00 -.814E+03 -.114E+02 0.263E+01 0.843E+03 0.172E+02 -.277E+01 -.283E+02 0.240E-04 -.146E-02 -.455E-03 0.489E+02 -.906E+01 -.110E+04 -.676E+02 0.242E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.225E-02 -.462E-04 0.623E-03 -.578E+01 0.142E+00 -.814E+03 -.114E+02 0.263E+01 0.843E+03 0.172E+02 -.277E+01 -.283E+02 0.240E-04 -.146E-02 -.455E-03 0.489E+02 -.906E+01 -.110E+04 -.676E+02 0.242E+02 0.113E+04 0.187E+02 -.152E+02 -.311E+02 -.225E-02 -.462E-04 0.623E-03 -.200E+01 -.266E+01 -.738E+03 0.195E+02 0.588E+01 0.765E+03 -.175E+02 -.324E+01 -.272E+02 -.105E-03 0.362E-03 -.114E-02 -.364E+02 0.980E+01 -.110E+04 0.559E+02 0.109E+02 0.113E+04 -.196E+02 -.207E+02 -.251E+02 0.132E-03 -.800E-03 -.293E-02 -.200E+01 -.266E+01 -.738E+03 0.195E+02 0.588E+01 0.765E+03 -.175E+02 -.324E+01 -.272E+02 -.105E-03 0.362E-03 -.114E-02 -.364E+02 0.980E+01 -.110E+04 0.559E+02 0.109E+02 0.113E+04 -.196E+02 -.207E+02 -.251E+02 0.132E-03 -.800E-03 -.293E-02 -.571E+02 -.118E+01 -.114E+04 0.962E+02 -.111E+02 0.113E+04 -.393E+02 0.123E+02 0.112E+02 0.218E-02 -.199E-02 0.109E-02 0.695E+01 -.786E+01 -.412E+03 -.566E+01 0.208E+02 0.438E+03 -.133E+01 -.129E+02 -.267E+02 -.146E-02 0.146E-02 -.137E-02 -.571E+02 -.118E+01 -.114E+04 0.962E+02 -.111E+02 0.113E+04 -.393E+02 0.123E+02 0.112E+02 0.218E-02 -.199E-02 0.109E-02 0.695E+01 -.786E+01 -.412E+03 -.566E+01 0.208E+02 0.438E+03 -.133E+01 -.129E+02 -.267E+02 -.146E-02 0.146E-02 -.137E-02 0.713E+01 -.620E+02 -.177E+02 -.875E+01 0.691E+02 0.219E+02 0.167E+01 -.709E+01 -.416E+01 0.114E-03 -.320E-03 0.315E-04 -.491E+01 0.254E+02 0.174E+03 0.729E+01 -.297E+02 -.178E+03 -.238E+01 0.436E+01 0.425E+01 0.123E-04 0.539E-04 0.758E-04 0.713E+01 -.620E+02 -.177E+02 -.875E+01 0.691E+02 0.219E+02 0.167E+01 -.709E+01 -.416E+01 0.114E-03 -.320E-03 0.315E-04 -.491E+01 0.254E+02 0.174E+03 0.729E+01 -.297E+02 -.178E+03 -.238E+01 0.436E+01 0.425E+01 0.123E-04 0.539E-04 0.758E-04 -.477E+02 0.240E+02 -.106E+02 0.538E+02 -.280E+02 0.143E+02 -.609E+01 0.408E+01 -.366E+01 -.249E-03 0.123E-03 0.468E-04 0.209E+02 -.103E+02 0.174E+03 -.244E+02 0.136E+02 -.178E+03 0.348E+01 -.332E+01 0.420E+01 0.604E-04 -.141E-03 -.212E-03 -.477E+02 0.240E+02 -.106E+02 0.538E+02 -.280E+02 0.143E+02 -.609E+01 0.408E+01 -.366E+01 -.249E-03 0.123E-03 0.468E-04 0.209E+02 -.103E+02 0.174E+03 -.244E+02 0.136E+02 -.178E+03 0.348E+01 -.332E+01 0.420E+01 0.604E-04 -.141E-03 -.212E-03 0.560E+02 0.298E+02 0.881E+02 -.618E+02 -.320E+02 -.936E+02 0.575E+01 0.224E+01 0.541E+01 -.154E-03 -.886E-04 0.108E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.626E+01 -.384E+01 -.120E+01 0.636E-04 0.131E-03 0.169E-03 0.560E+02 0.298E+02 0.881E+02 -.618E+02 -.320E+02 -.936E+02 0.575E+01 0.224E+01 0.541E+01 -.154E-03 -.886E-04 0.108E-03 -.351E+02 -.225E+02 0.108E+03 0.414E+02 0.263E+02 -.107E+03 -.626E+01 -.384E+01 -.120E+01 0.636E-04 0.131E-03 0.169E-03 0.160E+02 -.623E+02 0.597E+00 -.178E+02 0.701E+02 0.121E+01 0.179E+01 -.782E+01 -.175E+01 -.190E-03 0.375E-03 0.222E-03 -.136E+02 0.310E+02 0.194E+03 0.148E+02 -.371E+02 -.198E+03 -.122E+01 0.610E+01 0.442E+01 0.690E-04 -.122E-03 -.193E-03 0.160E+02 -.623E+02 0.597E+00 -.178E+02 0.701E+02 0.121E+01 0.179E+01 -.782E+01 -.175E+01 -.190E-03 0.375E-03 0.222E-03 -.136E+02 0.310E+02 0.194E+03 0.148E+02 -.371E+02 -.198E+03 -.122E+01 0.610E+01 0.442E+01 0.690E-04 -.122E-03 -.193E-03 -.727E+02 -.111E+02 0.641E+02 0.804E+02 0.115E+02 -.662E+02 -.775E+01 -.502E+00 0.210E+01 -.183E-03 0.664E-04 0.322E-03 0.237E+01 -.619E+01 0.157E+03 -.578E+01 0.674E+01 -.161E+03 0.339E+01 -.545E+00 0.466E+01 0.175E-05 0.115E-03 -.895E-04 -.727E+02 -.111E+02 0.641E+02 0.804E+02 0.115E+02 -.662E+02 -.775E+01 -.502E+00 0.210E+01 -.183E-03 0.664E-04 0.322E-03 0.237E+01 -.619E+01 0.157E+03 -.578E+01 0.674E+01 -.161E+03 0.339E+01 -.545E+00 0.466E+01 0.175E-05 0.115E-03 -.895E-04 0.269E+02 0.258E+02 0.788E+02 -.289E+02 -.298E+02 -.824E+02 0.206E+01 0.402E+01 0.366E+01 -.210E-03 0.114E-03 0.408E-03 -.599E+02 -.327E+02 0.115E+03 0.669E+02 0.365E+02 -.117E+03 -.687E+01 -.368E+01 0.201E+01 0.202E-03 -.501E-05 0.190E-03 0.269E+02 0.258E+02 0.788E+02 -.289E+02 -.298E+02 -.824E+02 0.206E+01 0.402E+01 0.366E+01 -.210E-03 0.114E-03 0.408E-03 -.599E+02 -.327E+02 0.115E+03 0.669E+02 0.365E+02 -.117E+03 -.687E+01 -.368E+01 0.201E+01 0.202E-03 -.501E-05 0.190E-03 0.538E+00 -.190E+02 -.518E+02 -.152E+01 0.232E+02 0.464E+02 0.100E+01 -.419E+01 0.542E+01 0.697E-04 -.396E-04 -.406E-04 0.229E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.754E+00 0.686E+01 0.329E+01 -.137E-03 0.331E-03 -.184E-04 0.538E+00 -.190E+02 -.518E+02 -.152E+01 0.232E+02 0.464E+02 0.100E+01 -.419E+01 0.542E+01 0.697E-04 -.396E-04 -.406E-04 0.229E+02 0.589E+02 -.136E+03 -.237E+02 -.658E+02 0.133E+03 0.754E+00 0.686E+01 0.329E+01 -.137E-03 0.331E-03 -.184E-04 -.488E+02 0.167E+02 -.111E+03 0.549E+02 -.209E+02 0.109E+03 -.608E+01 0.420E+01 0.156E+01 -.988E-04 0.966E-04 -.826E-04 -.452E+02 -.202E+02 -.148E+03 0.513E+02 0.226E+02 0.145E+03 -.608E+01 -.238E+01 0.315E+01 -.233E-03 0.194E-06 -.627E-04 -.488E+02 0.167E+02 -.111E+03 0.549E+02 -.209E+02 0.109E+03 -.608E+01 0.420E+01 0.156E+01 -.988E-04 0.966E-04 -.826E-04 -.452E+02 -.202E+02 -.148E+03 0.513E+02 0.226E+02 0.145E+03 -.608E+01 -.238E+01 0.315E+01 -.233E-03 0.194E-06 -.627E-04 0.488E+02 0.154E+02 -.103E+03 -.551E+02 -.196E+02 0.101E+03 0.627E+01 0.419E+01 0.132E+01 -.176E-03 -.996E-04 -.142E-03 0.484E+02 -.139E+02 -.146E+03 -.546E+02 0.157E+02 0.143E+03 0.622E+01 -.185E+01 0.348E+01 -.200E-03 0.658E-04 -.397E-03 0.488E+02 0.154E+02 -.103E+03 -.551E+02 -.196E+02 0.101E+03 0.627E+01 0.419E+01 0.132E+01 -.176E-03 -.996E-04 -.142E-03 0.484E+02 -.139E+02 -.146E+03 -.546E+02 0.157E+02 0.143E+03 0.622E+01 -.185E+01 0.348E+01 -.200E-03 0.658E-04 -.397E-03 -.373E+01 -.151E+02 -.359E+02 0.502E+01 0.191E+02 0.301E+02 -.127E+01 -.392E+01 0.569E+01 -.248E-05 0.711E-04 -.155E-03 -.157E+02 0.696E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.414E+00 0.773E+01 0.139E+01 0.120E-03 -.291E-03 -.285E-03 -.373E+01 -.151E+02 -.359E+02 0.502E+01 0.191E+02 0.301E+02 -.127E+01 -.392E+01 0.569E+01 -.248E-05 0.711E-04 -.155E-03 -.157E+02 0.696E+02 -.167E+03 0.161E+02 -.774E+02 0.165E+03 -.414E+00 0.773E+01 0.139E+01 0.120E-03 -.291E-03 -.285E-03 0.260E+02 -.728E+02 -.186E+03 -.290E+02 0.804E+02 0.185E+03 0.304E+01 -.763E+01 0.911E+00 0.754E-04 0.111E-04 -.229E-04 0.401E+02 0.103E+02 -.121E+01 -.467E+02 -.118E+02 -.313E+01 0.664E+01 0.147E+01 0.433E+01 0.101E-03 -.327E-04 0.552E-04 0.260E+02 -.728E+02 -.186E+03 -.290E+02 0.804E+02 0.185E+03 0.304E+01 -.763E+01 0.911E+00 0.754E-04 0.111E-04 -.229E-04 0.401E+02 0.103E+02 -.121E+01 -.467E+02 -.118E+02 -.313E+01 0.664E+01 0.147E+01 0.433E+01 0.101E-03 -.327E-04 0.552E-04 0.533E+02 0.380E+02 -.239E+03 -.585E+02 -.423E+02 0.244E+03 0.532E+01 0.426E+01 -.479E+01 0.302E-04 0.205E-04 0.907E-04 -.328E+02 0.173E+02 -.814E+01 0.391E+02 -.197E+02 0.410E+01 -.631E+01 0.236E+01 0.400E+01 -.386E-04 0.485E-05 -.775E-04 0.533E+02 0.380E+02 -.239E+03 -.585E+02 -.423E+02 0.244E+03 0.532E+01 0.426E+01 -.479E+01 0.302E-04 0.205E-04 0.907E-04 -.328E+02 0.173E+02 -.814E+01 0.391E+02 -.197E+02 0.410E+01 -.631E+01 0.236E+01 0.400E+01 -.386E-04 0.485E-05 -.775E-04 ----------------------------------------------------------------------------------------------- -.161E+02 0.185E+02 0.192E+03 0.597E-12 0.171E-12 -.207E-11 0.161E+02 -.184E+02 -.192E+03 -.203E-02 -.449E-02 -.271E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02475 -0.18400 15.16440 -0.029973 -0.019084 0.024244 3.58049 4.76629 15.16440 -0.029973 -0.019084 0.024244 6.73571 9.19128 21.22514 0.001130 -0.013632 -0.020319 3.13047 4.24098 21.22514 0.001130 -0.013632 -0.020319 3.16347 8.17134 19.00124 -0.062785 -0.076336 0.065777 4.13795 1.35018 12.86572 -0.074567 0.093517 -0.033049 6.76870 3.22104 19.00124 -0.062785 -0.076336 0.065777 0.53271 6.30048 12.86572 -0.074567 0.093517 -0.033049 0.79323 2.39937 18.89132 0.039383 -0.012784 -0.010243 6.65259 7.05181 12.23498 0.063192 -0.046798 0.089941 4.39847 7.34966 18.89132 0.039383 -0.012784 -0.010243 3.04735 2.10152 12.23498 0.063192 -0.046798 0.089941 3.10963 8.66215 20.49785 -0.007142 0.004310 0.012171 4.39789 0.04458 12.25085 -0.014572 0.041815 -0.033424 6.71486 3.71186 20.49785 -0.007142 0.004310 0.012171 0.79266 4.99488 12.25085 -0.014572 0.041815 -0.033424 3.19629 9.36376 18.18794 -0.002430 0.095790 -0.047048 3.73510 1.06290 14.34329 0.039417 0.002576 -0.034307 6.80153 4.41347 18.18794 -0.002430 0.095790 -0.047048 0.12986 6.01320 14.34329 0.039417 0.002576 -0.034307 1.98050 7.31099 18.77492 0.007078 0.020609 -0.011292 5.38584 2.19275 12.90864 -0.054105 -0.016421 0.005812 5.58573 2.36069 18.77492 0.007078 0.020609 -0.011292 1.78061 7.14305 12.90864 -0.054105 -0.016421 0.005812 1.25887 0.61042 16.64186 -0.052395 0.028862 0.018512 5.74481 8.68407 14.05749 0.070584 -0.142211 -0.122655 4.86410 5.56071 16.64186 -0.052395 0.028862 0.018512 2.13957 3.73378 14.05749 0.070584 -0.142211 -0.122655 1.90253 4.94242 16.49359 -0.007800 0.087523 0.027744 5.06411 4.66319 13.86267 0.004008 -0.023954 -0.006110 5.50777 -0.00788 16.49359 -0.007800 0.087523 0.027744 1.45887 9.61349 13.86267 0.004008 -0.023954 -0.006110 0.70834 7.84238 16.00541 -0.001666 -0.016575 -0.011725 6.95957 1.90464 14.85015 -0.038952 0.024124 -0.055207 4.31357 2.89209 16.00541 -0.001666 -0.016575 -0.011725 3.35434 6.85494 14.85015 -0.038952 0.024124 -0.055207 1.11190 0.59962 20.77930 0.013430 -0.009258 -0.001928 1.01574 7.81650 21.91705 0.014869 -0.026019 -0.002683 4.71713 5.54992 20.77930 0.013430 -0.009258 -0.001928 4.62098 2.86621 21.91705 0.014869 -0.026019 -0.002683 1.54891 5.49494 20.55267 0.006661 -0.031700 0.101653 1.61957 3.01177 22.01178 -0.036320 -0.003460 -0.036449 5.15414 0.54464 20.55267 0.006661 -0.031700 0.101653 5.22481 7.96206 22.01178 -0.036320 -0.003460 -0.036449 2.86527 5.35902 23.04770 -0.110468 -0.033405 0.118222 3.22024 3.40358 19.39597 -0.036194 0.021249 -0.029576 6.47051 0.40873 23.04770 -0.110468 -0.033405 0.118222 6.82547 8.35388 19.39597 -0.036194 0.021249 -0.029576 1.08179 1.42592 17.14125 0.025206 -0.037073 -0.031715 6.12698 8.00645 13.39507 0.009662 0.047830 0.066424 4.68703 6.37622 17.14125 0.025206 -0.037073 -0.031715 2.52175 3.05616 13.39507 0.009662 0.047830 0.066424 1.98289 0.13815 17.09896 -0.008546 0.027765 0.045650 5.19322 9.22563 13.38586 0.015149 -0.054586 0.039559 5.58813 5.08844 17.09896 -0.008546 0.027765 0.045650 1.58799 4.27534 13.38586 0.015149 -0.054586 0.039559 1.20383 4.69084 15.85040 -0.036096 0.015269 -0.071880 5.91223 5.16199 14.01631 0.028191 -0.006332 -0.010203 4.80906 9.64114 15.85040 -0.036096 0.015269 -0.071880 2.30700 0.21170 14.01631 0.028191 -0.006332 -0.010203 1.67833 5.87554 16.69120 0.034257 -0.018012 0.024265 5.24007 3.86426 13.29767 -0.028288 0.010897 0.008159 5.28357 0.92525 16.69120 0.034257 -0.018012 0.024265 1.63484 8.81455 13.29767 -0.028288 0.010897 0.008159 1.65468 7.89929 15.74363 -0.023458 -0.010100 -0.011406 6.35220 2.00760 14.01392 -0.031594 0.000819 0.022254 5.25991 2.94899 15.74363 -0.023458 -0.010100 -0.011406 2.74696 6.95789 14.01392 -0.031594 0.000819 0.022254 0.37324 7.12246 15.33299 -0.001459 -0.017457 -0.013007 0.58684 2.35333 14.59480 0.052760 0.038322 0.009949 3.97847 2.17216 15.33299 -0.001459 -0.017457 -0.013007 4.19208 7.30362 14.59480 0.052760 0.038322 0.009949 0.97276 1.20980 19.98310 0.006112 0.011309 -0.028861 0.92440 6.92852 21.47836 -0.009855 0.017899 0.018416 4.57800 6.16009 19.98310 0.006112 0.011309 -0.028861 4.52964 1.97822 21.47836 -0.009855 0.017899 0.018416 1.91040 0.04672 20.56073 0.012007 -0.011127 -0.005856 1.85315 8.13639 21.46608 -0.005290 0.003513 0.028128 5.51563 4.99701 20.56073 0.012007 -0.011127 -0.005856 5.45839 3.18609 21.46608 -0.005290 0.003513 0.028128 0.74032 4.95127 20.36959 -0.042703 -0.020664 0.007803 0.77777 3.25262 21.52696 0.032735 0.024251 0.014633 4.34555 0.00097 20.36959 -0.042703 -0.020664 0.007803 4.38301 8.20291 21.52696 0.032735 0.024251 0.014633 1.72296 6.05912 19.73461 0.029259 0.088631 -0.089226 1.66736 2.04205 21.82364 0.013193 0.007630 0.001958 5.32819 1.10883 19.73461 0.029259 0.088631 -0.089226 5.27260 6.99234 21.82364 0.013193 0.007630 0.001958 2.48450 6.25491 22.94561 0.038706 -0.035352 -0.022110 2.41503 3.21885 18.86150 0.007419 -0.008937 0.015034 6.08973 1.30462 22.94561 0.038706 -0.035352 -0.022110 6.02026 8.16915 18.86150 0.007419 -0.008937 0.015034 -1.38206 -0.06993 23.60648 0.138717 -0.029276 -0.011579 0.40935 8.05161 18.88984 0.013536 0.006041 -0.014455 2.22318 4.88036 23.60648 0.138717 -0.029276 -0.011579 4.01459 3.10132 18.88984 0.013536 0.006041 -0.014455 ----------------------------------------------------------------------------------- total drift: -0.002765 -0.001855 0.001693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0389190528 eV energy without entropy= -505.0389190528 energy(sigma->0) = -505.03891905 d Force = 0.3048964E-02[ 0.289E-02, 0.321E-02] d Energy = 0.3051299E-02-0.234E-05 d Force = 0.2587932E+01[ 0.259E+01, 0.258E+01] d Ewald = 0.2587932E+01 0.301E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003051 1 .order -0.003049 -0.003210 -0.002888 (g-gl).g = 0.302E-01 g.g = 0.303E-01 gl.gl = 0.172E-01 g(Force) = 0.303E-01 g(Stress)= 0.000E+00 ortho =-0.879E-04 gamma = 1.75913 trial = 0.10633 opt step = 0.42533 (harmonic = 1.05964) maximal distance =0.00990683 next E = -505.051862 (d E = -0.01599) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4121481E-03 (-0.3717536E+00) number of electron 319.9999992 magnetization augmentation part 24.2858677 magnetization free energy = -0.499586226479E+03 energy without entropy= -0.499586226479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7467227E-02 (-0.8399611E-02) number of electron 319.9999992 magnetization augmentation part 24.2877062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8358 0.8358 free energy = -0.499593693705E+03 energy without entropy= -0.499593693705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4833451E-03 (-0.1541987E-03) number of electron 319.9999992 magnetization augmentation part 24.2868493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 0.9578 1.8177 free energy = -0.499593210360E+03 energy without entropy= -0.499593210360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1075464E-03 (-0.1528230E-03) number of electron 319.9999992 magnetization augmentation part 24.2862257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.1644 0.9372 0.9372 free energy = -0.499593102814E+03 energy without entropy= -0.499593102814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9713694E-05 (-0.2845180E-04) number of electron 319.9999992 magnetization augmentation part 24.2864307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.5124 1.0214 1.0214 0.8823 free energy = -0.499593093100E+03 energy without entropy= -0.499593093100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 488( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6429203E-05 (-0.4511799E-05) number of electron 319.9999992 magnetization augmentation part 24.2864307 magnetization free energy = -0.499593099530E+03 energy without entropy= -0.499593099530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6223 2 -41.6223 3 -44.7083 4 -44.7083 5-100.0964 6 -96.4965 7-100.0964 8 -96.4965 9 -79.8516 10 -75.9857 11 -79.8516 12 -75.9857 13 -80.2139 14 -76.0166 15 -80.2139 16 -76.0166 17 -79.4383 18 -76.4566 19 -79.4383 20 -76.4566 21 -79.7968 22 -76.3352 23 -79.7968 24 -76.3352 25 -78.5063 26 -76.8896 27 -78.5063 28 -76.8896 29 -78.4901 30 -76.8708 31 -78.4901 32 -76.8708 33 -77.6333 34 -77.4174 35 -77.6333 36 -77.4174 37 -80.7931 38 -80.7188 39 -80.7931 40 -80.7188 41 -80.7271 42 -80.6939 43 -80.7271 44 -80.6939 45 -81.3726 46 -79.9548 47 -81.3726 48 -79.9548 49 -42.5027 50 -39.8105 51 -42.5027 52 -39.8105 53 -42.2365 54 -39.7391 55 -42.2365 56 -39.7391 57 -42.0018 58 -40.2006 59 -42.0018 60 -40.2006 61 -42.2493 62 -40.1608 63 -42.2493 64 -40.1608 65 -41.5881 66 -39.9345 67 -41.5881 68 -39.9345 69 -40.1750 70 -41.1204 71 -40.1750 72 -41.1204 73 -43.6866 74 -44.2088 75 -43.6866 76 -44.2088 77 -44.1949 78 -44.0444 79 -44.1949 80 -44.0444 81 -44.2026 82 -44.0305 83 -44.2026 84 -44.0305 85 -43.5969 86 -44.2303 87 -43.5969 88 -44.2303 89 -45.0763 90 -43.3886 91 -45.0763 92 -43.3886 93 -45.1675 94 -43.2488 95 -45.1675 96 -43.2488 E-fermi : -2.0923 XC(G=0): -4.2117 alpha+bet : -3.1374 Fermi energy: -2.0922594620 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5714 2.00000 2 -28.5528 2.00000 3 -26.0998 2.00000 4 -26.0727 2.00000 5 -25.7193 2.00000 6 -25.6406 2.00000 7 -25.5471 2.00000 8 -25.4872 2.00000 9 -25.4740 2.00000 10 -25.2455 2.00000 11 -25.1333 2.00000 12 -25.0844 2.00000 13 -24.9374 2.00000 14 -24.9122 2.00000 15 -24.6633 2.00000 16 -24.6572 2.00000 17 -24.4252 2.00000 18 -24.4058 2.00000 19 -24.3895 2.00000 20 -24.3625 2.00000 21 -24.1604 2.00000 22 -24.0710 2.00000 23 -23.2983 2.00000 24 -23.2659 2.00000 25 -23.1989 2.00000 26 -23.1910 2.00000 27 -22.3203 2.00000 28 -22.3090 2.00000 29 -21.9961 2.00000 30 -21.9951 2.00000 31 -21.6615 2.00000 32 -21.5710 2.00000 33 -21.4738 2.00000 34 -21.4431 2.00000 35 -20.8900 2.00000 36 -20.7105 2.00000 37 -20.6909 2.00000 38 -20.5987 2.00000 39 -20.5137 2.00000 40 -20.4671 2.00000 41 -14.8500 2.00000 42 -14.4869 2.00000 43 -13.9497 2.00000 44 -13.8284 2.00000 45 -13.7638 2.00000 46 -13.7449 2.00000 47 -13.5362 2.00000 48 -13.2203 2.00000 49 -12.9451 2.00000 50 -12.8646 2.00000 51 -12.8490 2.00000 52 -12.8243 2.00000 53 -12.6385 2.00000 54 -12.6194 2.00000 55 -12.0007 2.00000 56 -11.8757 2.00000 57 -11.8092 2.00000 58 -11.6897 2.00000 59 -11.6608 2.00000 60 -11.2441 2.00000 61 -11.1962 2.00000 62 -11.1409 2.00000 63 -11.1328 2.00000 64 -11.0224 2.00000 65 -10.8920 2.00000 66 -10.8681 2.00000 67 -10.7405 2.00000 68 -10.6934 2.00000 69 -10.5505 2.00000 70 -10.5461 2.00000 71 -10.3908 2.00000 72 -10.3552 2.00000 73 -10.2782 2.00000 74 -10.2476 2.00000 75 -10.2055 2.00000 76 -10.0449 2.00000 77 -9.9910 2.00000 78 -9.8741 2.00000 79 -9.8165 2.00000 80 -9.8138 2.00000 81 -9.7785 2.00000 82 -9.6888 2.00000 83 -9.5136 2.00000 84 -9.4264 2.00000 85 -9.0361 2.00000 86 -8.9940 2.00000 87 -8.8483 2.00000 88 -8.6569 2.00000 89 -8.5690 2.00000 90 -8.5324 2.00000 91 -8.4863 2.00000 92 -8.4533 2.00000 93 -8.3909 2.00000 94 -8.3743 2.00000 95 -8.3310 2.00000 96 -8.2427 2.00000 97 -8.2403 2.00000 98 -8.1347 2.00000 99 -8.0213 2.00000 100 -8.0075 2.00000 101 -8.0011 2.00000 102 -7.9515 2.00000 103 -7.9328 2.00000 104 -7.8845 2.00000 105 -7.8598 2.00000 106 -7.8560 2.00000 107 -7.7780 2.00000 108 -7.7724 2.00000 109 -7.7276 2.00000 110 -7.6872 2.00000 111 -7.5884 2.00000 112 -7.5730 2.00000 113 -7.5330 2.00000 114 -7.4846 2.00000 115 -7.4303 2.00000 116 -7.2409 2.00000 117 -7.1199 2.00000 118 -6.9743 2.00000 119 -6.9591 2.00000 120 -6.7891 2.00000 121 -6.7672 2.00000 122 -6.7513 2.00000 123 -6.7134 2.00000 124 -6.6710 2.00000 125 -6.4824 2.00000 126 -6.4233 2.00000 127 -6.2996 2.00000 128 -6.2768 2.00000 129 -6.2329 2.00000 130 -6.2151 2.00000 131 -6.0655 2.00000 132 -6.0114 2.00000 133 -5.4755 2.00000 134 -5.4189 2.00000 135 -5.3336 2.00000 136 -5.2715 2.00000 137 -5.2410 2.00000 138 -5.1546 2.00000 139 -5.0427 2.00000 140 -4.8229 2.00000 141 -4.7417 2.00000 142 -4.6793 2.00000 143 -4.5537 2.00000 144 -4.5475 2.00000 145 -4.3967 2.00000 146 -4.3786 2.00000 147 -4.2316 2.00000 148 -4.2312 2.00000 149 -4.1978 2.00000 150 -4.1349 2.00000 151 -4.0737 2.00000 152 -4.0550 2.00000 153 -3.7519 2.00000 154 -3.6716 2.00000 155 -2.7701 2.00000 156 -2.7442 2.00000 157 -2.6802 2.00000 158 -2.5745 2.00000 159 -2.4255 2.00000 160 -2.4107 2.00000 161 -1.3003 0.00000 162 0.0609 0.00000 163 0.2306 0.00000 164 0.6315 0.00000 165 1.1970 0.00000 166 1.4551 0.00000 167 1.9154 0.00000 168 1.9430 0.00000 169 2.0204 0.00000 170 2.1186 0.00000 171 2.1673 0.00000 172 2.3504 0.00000 173 2.5051 0.00000 174 2.5413 0.00000 175 2.6716 0.00000 176 2.8299 0.00000 177 2.9125 0.00000 178 2.9312 0.00000 179 3.0137 0.00000 180 3.1079 0.00000 181 3.1435 0.00000 182 3.2285 0.00000 183 3.3085 0.00000 184 3.3874 0.00000 185 3.4463 0.00000 186 3.6014 0.00000 187 3.6432 0.00000 188 3.7856 0.00000 189 3.8621 0.00000 190 3.9279 0.00000 191 3.9486 0.00000 192 4.0483 0.00000 193 4.1047 0.00000 194 4.1534 0.00000 195 4.2153 0.00000 196 4.3046 0.00000 197 4.3168 0.00000 198 4.4738 0.00000 199 4.4833 0.00000 200 4.6158 0.00000 201 4.8767 0.00000 202 4.9475 0.00000 203 5.0939 0.00000 204 5.1169 0.00000 205 5.1634 0.00000 206 5.1812 0.00000 207 5.2577 0.00000 208 5.3250 0.00000 209 5.3671 0.00000 210 5.3986 0.00000 211 5.4353 0.00000 212 5.5041 0.00000 213 5.5145 0.00000 214 5.5279 0.00000 215 5.6218 0.00000 216 5.6539 0.00000 217 5.6773 0.00000 218 5.7667 0.00000 219 5.7706 0.00000 220 5.8026 0.00000 221 5.8075 0.00000 222 5.9071 0.00000 223 6.0258 0.00000 224 6.0664 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5647 2.00000 2 -28.5554 2.00000 3 -26.0913 2.00000 4 -26.0777 2.00000 5 -25.7085 2.00000 6 -25.6729 2.00000 7 -25.5243 2.00000 8 -25.4898 2.00000 9 -25.4350 2.00000 10 -25.3160 2.00000 11 -25.1264 2.00000 12 -25.1024 2.00000 13 -24.9305 2.00000 14 -24.9179 2.00000 15 -24.7134 2.00000 16 -24.7027 2.00000 17 -24.4764 2.00000 18 -24.4601 2.00000 19 -24.2618 2.00000 20 -24.2432 2.00000 21 -24.1416 2.00000 22 -24.0790 2.00000 23 -23.2913 2.00000 24 -23.2750 2.00000 25 -23.1968 2.00000 26 -23.1930 2.00000 27 -22.3149 2.00000 28 -22.3094 2.00000 29 -22.0190 2.00000 30 -22.0168 2.00000 31 -21.6285 2.00000 32 -21.5377 2.00000 33 -21.5090 2.00000 34 -21.4444 2.00000 35 -20.8276 2.00000 36 -20.7377 2.00000 37 -20.6749 2.00000 38 -20.6278 2.00000 39 -20.5076 2.00000 40 -20.4864 2.00000 41 -14.8194 2.00000 42 -14.6534 2.00000 43 -13.9440 2.00000 44 -13.8739 2.00000 45 -13.7659 2.00000 46 -13.7523 2.00000 47 -13.4022 2.00000 48 -13.2726 2.00000 49 -13.1223 2.00000 50 -13.1115 2.00000 51 -12.8266 2.00000 52 -12.8050 2.00000 53 -12.5657 2.00000 54 -12.5084 2.00000 55 -11.9421 2.00000 56 -11.9301 2.00000 57 -11.6197 2.00000 58 -11.5552 2.00000 59 -11.5478 2.00000 60 -11.3011 2.00000 61 -11.1756 2.00000 62 -11.1392 2.00000 63 -11.1293 2.00000 64 -11.0663 2.00000 65 -10.8825 2.00000 66 -10.8472 2.00000 67 -10.7748 2.00000 68 -10.6883 2.00000 69 -10.5020 2.00000 70 -10.5013 2.00000 71 -10.3172 2.00000 72 -10.2817 2.00000 73 -10.2373 2.00000 74 -10.2038 2.00000 75 -10.1646 2.00000 76 -10.1177 2.00000 77 -10.0538 2.00000 78 -9.9736 2.00000 79 -9.8326 2.00000 80 -9.7601 2.00000 81 -9.7596 2.00000 82 -9.6542 2.00000 83 -9.4800 2.00000 84 -9.4623 2.00000 85 -9.0725 2.00000 86 -9.0399 2.00000 87 -8.8126 2.00000 88 -8.6970 2.00000 89 -8.6208 2.00000 90 -8.5609 2.00000 91 -8.4668 2.00000 92 -8.3796 2.00000 93 -8.3575 2.00000 94 -8.3253 2.00000 95 -8.2754 2.00000 96 -8.2382 2.00000 97 -8.1711 2.00000 98 -8.1322 2.00000 99 -8.1158 2.00000 100 -8.0629 2.00000 101 -8.0412 2.00000 102 -8.0008 2.00000 103 -7.9914 2.00000 104 -7.9690 2.00000 105 -7.8880 2.00000 106 -7.8049 2.00000 107 -7.7898 2.00000 108 -7.7169 2.00000 109 -7.6902 2.00000 110 -7.6572 2.00000 111 -7.6009 2.00000 112 -7.5872 2.00000 113 -7.5428 2.00000 114 -7.5336 2.00000 115 -7.4648 2.00000 116 -7.4514 2.00000 117 -7.0533 2.00000 118 -7.0210 2.00000 119 -6.8638 2.00000 120 -6.8038 2.00000 121 -6.7693 2.00000 122 -6.7477 2.00000 123 -6.6385 2.00000 124 -6.6109 2.00000 125 -6.4776 2.00000 126 -6.4315 2.00000 127 -6.3648 2.00000 128 -6.3242 2.00000 129 -6.2375 2.00000 130 -6.2146 2.00000 131 -6.1216 2.00000 132 -6.0995 2.00000 133 -5.4944 2.00000 134 -5.4566 2.00000 135 -5.3288 2.00000 136 -5.2575 2.00000 137 -5.1905 2.00000 138 -5.1447 2.00000 139 -4.9717 2.00000 140 -4.8676 2.00000 141 -4.7355 2.00000 142 -4.7188 2.00000 143 -4.5729 2.00000 144 -4.5713 2.00000 145 -4.4302 2.00000 146 -4.4196 2.00000 147 -4.2645 2.00000 148 -4.2506 2.00000 149 -4.1747 2.00000 150 -4.1133 2.00000 151 -4.0401 2.00000 152 -4.0244 2.00000 153 -3.7255 2.00000 154 -3.6824 2.00000 155 -2.7598 2.00000 156 -2.7486 2.00000 157 -2.6522 2.00000 158 -2.5986 2.00000 159 -2.4275 2.00000 160 -2.4185 2.00000 161 -0.9066 0.00000 162 -0.0913 0.00000 163 0.5654 0.00000 164 0.6896 0.00000 165 0.9625 0.00000 166 1.4396 0.00000 167 1.6470 0.00000 168 1.7637 0.00000 169 1.9388 0.00000 170 2.1782 0.00000 171 2.2633 0.00000 172 2.4242 0.00000 173 2.5636 0.00000 174 2.6064 0.00000 175 2.6469 0.00000 176 2.7371 0.00000 177 2.8907 0.00000 178 3.0059 0.00000 179 3.0838 0.00000 180 3.1454 0.00000 181 3.1718 0.00000 182 3.2118 0.00000 183 3.3883 0.00000 184 3.4332 0.00000 185 3.4470 0.00000 186 3.5933 0.00000 187 3.5961 0.00000 188 3.6504 0.00000 189 3.7704 0.00000 190 3.8916 0.00000 191 4.0861 0.00000 192 4.1252 0.00000 193 4.2372 0.00000 194 4.2969 0.00000 195 4.3373 0.00000 196 4.4535 0.00000 197 4.4586 0.00000 198 4.5154 0.00000 199 4.5972 0.00000 200 4.6847 0.00000 201 4.7003 0.00000 202 4.8522 0.00000 203 4.9201 0.00000 204 4.9933 0.00000 205 5.0175 0.00000 206 5.1609 0.00000 207 5.1976 0.00000 208 5.2381 0.00000 209 5.2779 0.00000 210 5.3093 0.00000 211 5.3314 0.00000 212 5.3853 0.00000 213 5.5276 0.00000 214 5.6031 0.00000 215 5.6555 0.00000 216 5.6683 0.00000 217 5.7407 0.00000 218 5.7892 0.00000 219 5.8043 0.00000 220 5.8521 0.00000 221 5.9114 0.00000 222 5.9218 0.00000 223 5.9852 0.00000 224 6.0460 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5621 2.00000 2 -28.5621 2.00000 3 -26.0852 2.00000 4 -26.0852 2.00000 5 -25.6793 2.00000 6 -25.6793 2.00000 7 -25.5717 2.00000 8 -25.5717 2.00000 9 -25.2747 2.00000 10 -25.2747 2.00000 11 -25.1462 2.00000 12 -25.1462 2.00000 13 -24.9249 2.00000 14 -24.9249 2.00000 15 -24.6590 2.00000 16 -24.6590 2.00000 17 -24.4133 2.00000 18 -24.4133 2.00000 19 -24.3767 2.00000 20 -24.3767 2.00000 21 -24.1130 2.00000 22 -24.1130 2.00000 23 -23.2828 2.00000 24 -23.2828 2.00000 25 -23.1948 2.00000 26 -23.1948 2.00000 27 -22.3144 2.00000 28 -22.3144 2.00000 29 -21.9958 2.00000 30 -21.9958 2.00000 31 -21.5746 2.00000 32 -21.5746 2.00000 33 -21.5155 2.00000 34 -21.5155 2.00000 35 -20.7854 2.00000 36 -20.7854 2.00000 37 -20.6417 2.00000 38 -20.6417 2.00000 39 -20.4928 2.00000 40 -20.4928 2.00000 41 -14.7158 2.00000 42 -14.7158 2.00000 43 -13.8155 2.00000 44 -13.8155 2.00000 45 -13.6731 2.00000 46 -13.6731 2.00000 47 -13.5016 2.00000 48 -13.5016 2.00000 49 -12.9164 2.00000 50 -12.9164 2.00000 51 -12.8066 2.00000 52 -12.8066 2.00000 53 -12.6782 2.00000 54 -12.6782 2.00000 55 -11.8911 2.00000 56 -11.8911 2.00000 57 -11.7272 2.00000 58 -11.7272 2.00000 59 -11.4823 2.00000 60 -11.4823 2.00000 61 -11.1596 2.00000 62 -11.1596 2.00000 63 -11.0969 2.00000 64 -11.0969 2.00000 65 -10.8445 2.00000 66 -10.8445 2.00000 67 -10.7953 2.00000 68 -10.7953 2.00000 69 -10.5194 2.00000 70 -10.5194 2.00000 71 -10.3629 2.00000 72 -10.3629 2.00000 73 -10.2466 2.00000 74 -10.2466 2.00000 75 -10.1424 2.00000 76 -10.1424 2.00000 77 -9.8530 2.00000 78 -9.8530 2.00000 79 -9.8394 2.00000 80 -9.8394 2.00000 81 -9.7968 2.00000 82 -9.7968 2.00000 83 -9.3919 2.00000 84 -9.3919 2.00000 85 -9.1323 2.00000 86 -9.1323 2.00000 87 -8.7048 2.00000 88 -8.7048 2.00000 89 -8.5476 2.00000 90 -8.5476 2.00000 91 -8.4333 2.00000 92 -8.4333 2.00000 93 -8.3598 2.00000 94 -8.3598 2.00000 95 -8.2664 2.00000 96 -8.2664 2.00000 97 -8.1467 2.00000 98 -8.1467 2.00000 99 -8.0156 2.00000 100 -8.0156 2.00000 101 -8.0099 2.00000 102 -8.0099 2.00000 103 -7.9095 2.00000 104 -7.9095 2.00000 105 -7.8558 2.00000 106 -7.8558 2.00000 107 -7.7823 2.00000 108 -7.7823 2.00000 109 -7.7252 2.00000 110 -7.7252 2.00000 111 -7.5689 2.00000 112 -7.5689 2.00000 113 -7.5337 2.00000 114 -7.5337 2.00000 115 -7.4248 2.00000 116 -7.4248 2.00000 117 -7.0813 2.00000 118 -7.0813 2.00000 119 -6.8891 2.00000 120 -6.8891 2.00000 121 -6.7458 2.00000 122 -6.7458 2.00000 123 -6.6207 2.00000 124 -6.6207 2.00000 125 -6.3920 2.00000 126 -6.3920 2.00000 127 -6.3168 2.00000 128 -6.3168 2.00000 129 -6.2397 2.00000 130 -6.2397 2.00000 131 -6.0455 2.00000 132 -6.0455 2.00000 133 -5.4299 2.00000 134 -5.4299 2.00000 135 -5.3043 2.00000 136 -5.3043 2.00000 137 -5.2036 2.00000 138 -5.2036 2.00000 139 -4.9380 2.00000 140 -4.9380 2.00000 141 -4.6730 2.00000 142 -4.6730 2.00000 143 -4.5786 2.00000 144 -4.5786 2.00000 145 -4.3798 2.00000 146 -4.3798 2.00000 147 -4.2574 2.00000 148 -4.2574 2.00000 149 -4.1411 2.00000 150 -4.1411 2.00000 151 -4.0806 2.00000 152 -4.0806 2.00000 153 -3.7136 2.00000 154 -3.7136 2.00000 155 -2.7530 2.00000 156 -2.7530 2.00000 157 -2.6273 2.00000 158 -2.6273 2.00000 159 -2.4244 2.00000 160 -2.4244 2.00000 161 -0.8278 0.00000 162 -0.8278 0.00000 163 0.6300 0.00000 164 0.6300 0.00000 165 1.5118 0.00000 166 1.5118 0.00000 167 1.6939 0.00000 168 1.6939 0.00000 169 2.0565 0.00000 170 2.0565 0.00000 171 2.3485 0.00000 172 2.3485 0.00000 173 2.6578 0.00000 174 2.6578 0.00000 175 2.6824 0.00000 176 2.6824 0.00000 177 2.9227 0.00000 178 2.9227 0.00000 179 3.0527 0.00000 180 3.0527 0.00000 181 3.1504 0.00000 182 3.1504 0.00000 183 3.3368 0.00000 184 3.3368 0.00000 185 3.4869 0.00000 186 3.4869 0.00000 187 3.6271 0.00000 188 3.6271 0.00000 189 3.8415 0.00000 190 3.8415 0.00000 191 3.9974 0.00000 192 3.9974 0.00000 193 4.3269 0.00000 194 4.3269 0.00000 195 4.3999 0.00000 196 4.3999 0.00000 197 4.4928 0.00000 198 4.4928 0.00000 199 4.6181 0.00000 200 4.6181 0.00000 201 4.8090 0.00000 202 4.8090 0.00000 203 4.9292 0.00000 204 4.9292 0.00000 205 5.0140 0.00000 206 5.0140 0.00000 207 5.2177 0.00000 208 5.2177 0.00000 209 5.3616 0.00000 210 5.3616 0.00000 211 5.4545 0.00000 212 5.4545 0.00000 213 5.5051 0.00000 214 5.5051 0.00000 215 5.6349 0.00000 216 5.6349 0.00000 217 5.7635 0.00000 218 5.7635 0.00000 219 5.9217 0.00000 220 5.9217 0.00000 221 5.9774 0.00000 222 5.9774 0.00000 223 6.0479 0.00000 224 6.0479 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5607 2.00000 2 -28.5593 2.00000 3 -26.0848 2.00000 4 -26.0815 2.00000 5 -25.6839 2.00000 6 -25.6619 2.00000 7 -25.6030 2.00000 8 -25.5709 2.00000 9 -25.2617 2.00000 10 -25.2566 2.00000 11 -25.1731 2.00000 12 -25.1610 2.00000 13 -24.9277 2.00000 14 -24.9207 2.00000 15 -24.7267 2.00000 16 -24.7086 2.00000 17 -24.4767 2.00000 18 -24.4529 2.00000 19 -24.2568 2.00000 20 -24.2475 2.00000 21 -24.1129 2.00000 22 -24.1022 2.00000 23 -23.2898 2.00000 24 -23.2752 2.00000 25 -23.1965 2.00000 26 -23.1950 2.00000 27 -22.3170 2.00000 28 -22.3074 2.00000 29 -22.0303 2.00000 30 -22.0080 2.00000 31 -21.6381 2.00000 32 -21.5466 2.00000 33 -21.4827 2.00000 34 -21.4333 2.00000 35 -20.8692 2.00000 36 -20.7457 2.00000 37 -20.6568 2.00000 38 -20.6106 2.00000 39 -20.5182 2.00000 40 -20.4773 2.00000 41 -14.7662 2.00000 42 -14.7421 2.00000 43 -13.8435 2.00000 44 -13.8421 2.00000 45 -13.7494 2.00000 46 -13.7260 2.00000 47 -13.4477 2.00000 48 -13.4213 2.00000 49 -13.1204 2.00000 50 -13.0898 2.00000 51 -12.8403 2.00000 52 -12.8164 2.00000 53 -12.5578 2.00000 54 -12.5209 2.00000 55 -11.8723 2.00000 56 -11.7768 2.00000 57 -11.7175 2.00000 58 -11.6750 2.00000 59 -11.4724 2.00000 60 -11.3262 2.00000 61 -11.1940 2.00000 62 -11.1253 2.00000 63 -11.1246 2.00000 64 -11.0763 2.00000 65 -10.8434 2.00000 66 -10.8432 2.00000 67 -10.8103 2.00000 68 -10.7175 2.00000 69 -10.5611 2.00000 70 -10.3859 2.00000 71 -10.3473 2.00000 72 -10.2354 2.00000 73 -10.2102 2.00000 74 -10.1970 2.00000 75 -10.1603 2.00000 76 -10.1553 2.00000 77 -10.0125 2.00000 78 -9.9820 2.00000 79 -9.8321 2.00000 80 -9.7743 2.00000 81 -9.7449 2.00000 82 -9.7385 2.00000 83 -9.4611 2.00000 84 -9.3926 2.00000 85 -9.2174 2.00000 86 -9.0122 2.00000 87 -8.7384 2.00000 88 -8.7381 2.00000 89 -8.6457 2.00000 90 -8.6040 2.00000 91 -8.4392 2.00000 92 -8.4134 2.00000 93 -8.3389 2.00000 94 -8.3344 2.00000 95 -8.2514 2.00000 96 -8.2411 2.00000 97 -8.1647 2.00000 98 -8.1490 2.00000 99 -8.1122 2.00000 100 -8.1022 2.00000 101 -8.0887 2.00000 102 -7.9827 2.00000 103 -7.9812 2.00000 104 -7.8724 2.00000 105 -7.8485 2.00000 106 -7.8029 2.00000 107 -7.7892 2.00000 108 -7.7042 2.00000 109 -7.6977 2.00000 110 -7.6598 2.00000 111 -7.6189 2.00000 112 -7.6028 2.00000 113 -7.5499 2.00000 114 -7.5145 2.00000 115 -7.4456 2.00000 116 -7.3107 2.00000 117 -7.1156 2.00000 118 -7.0120 2.00000 119 -6.9877 2.00000 120 -6.8178 2.00000 121 -6.7741 2.00000 122 -6.7532 2.00000 123 -6.6661 2.00000 124 -6.5226 2.00000 125 -6.4597 2.00000 126 -6.4052 2.00000 127 -6.3918 2.00000 128 -6.3761 2.00000 129 -6.2353 2.00000 130 -6.2155 2.00000 131 -6.1108 2.00000 132 -6.1002 2.00000 133 -5.5269 2.00000 134 -5.4342 2.00000 135 -5.3344 2.00000 136 -5.2409 2.00000 137 -5.1755 2.00000 138 -5.1590 2.00000 139 -4.9822 2.00000 140 -4.8819 2.00000 141 -4.7034 2.00000 142 -4.7008 2.00000 143 -4.6042 2.00000 144 -4.5867 2.00000 145 -4.5014 2.00000 146 -4.3585 2.00000 147 -4.2321 2.00000 148 -4.2168 2.00000 149 -4.1585 2.00000 150 -4.1438 2.00000 151 -4.1122 2.00000 152 -3.9876 2.00000 153 -3.7238 2.00000 154 -3.6808 2.00000 155 -2.7547 2.00000 156 -2.7534 2.00000 157 -2.6702 2.00000 158 -2.5771 2.00000 159 -2.4400 2.00000 160 -2.4017 2.00000 161 -0.5374 0.00000 162 -0.5013 0.00000 163 0.4444 0.00000 164 0.5678 0.00000 165 1.1374 0.00000 166 1.2063 0.00000 167 1.7769 0.00000 168 1.9514 0.00000 169 2.0952 0.00000 170 2.1593 0.00000 171 2.2681 0.00000 172 2.4313 0.00000 173 2.5641 0.00000 174 2.5897 0.00000 175 2.7872 0.00000 176 2.8049 0.00000 177 2.9100 0.00000 178 2.9796 0.00000 179 3.1181 0.00000 180 3.1593 0.00000 181 3.2325 0.00000 182 3.2522 0.00000 183 3.3940 0.00000 184 3.4000 0.00000 185 3.4624 0.00000 186 3.5775 0.00000 187 3.6091 0.00000 188 3.6907 0.00000 189 3.7289 0.00000 190 3.7627 0.00000 191 3.9666 0.00000 192 4.0299 0.00000 193 4.1681 0.00000 194 4.2241 0.00000 195 4.3023 0.00000 196 4.4056 0.00000 197 4.5536 0.00000 198 4.5581 0.00000 199 4.6880 0.00000 200 4.7081 0.00000 201 4.8237 0.00000 202 4.8257 0.00000 203 4.8657 0.00000 204 4.9040 0.00000 205 4.9806 0.00000 206 5.0700 0.00000 207 5.1152 0.00000 208 5.1716 0.00000 209 5.2627 0.00000 210 5.3717 0.00000 211 5.4041 0.00000 212 5.4607 0.00000 213 5.5410 0.00000 214 5.5520 0.00000 215 5.5830 0.00000 216 5.5873 0.00000 217 5.6687 0.00000 218 5.7149 0.00000 219 5.7489 0.00000 220 5.8142 0.00000 221 5.8148 0.00000 222 5.9060 0.00000 223 5.9306 0.00000 224 5.9953 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.686 0.000 0.002 -0.002 0.000 0.005 -0.004 9.686 30.972 0.001 0.009 -0.008 0.001 0.018 -0.016 0.000 0.001 6.912 -0.000 -0.001 10.347 -0.001 -0.001 0.002 0.009 -0.000 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.001 0.002 10.347 0.000 0.001 10.347 -0.001 -0.001 14.569 -0.002 -0.002 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.016 -0.001 0.002 10.347 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.006 0.001 0.001 0.000 0.001 0.000 0.007 0.002 0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.001 0.000 -0.005 0.001 0.001 -0.006 total augmentation occupancy for first ion, spin component: 1 0.896 -0.042 -0.002 -0.033 0.025 -0.000 0.004 -0.004 0.004 0.015 -0.009 -0.019 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.002 -0.000 0.097 0.008 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.002 -0.006 -0.011 -0.033 0.001 0.008 0.099 -0.011 -0.001 -0.011 0.001 -0.006 -0.003 0.000 0.013 -0.006 0.025 -0.002 0.002 -0.011 0.114 -0.000 0.001 -0.013 -0.009 -0.005 0.005 -0.014 0.005 -0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.002 -0.001 0.004 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.005 0.015 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.004 0.005 0.011 -0.009 0.000 -0.002 0.000 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.003 0.008 -0.019 0.001 -0.006 0.013 -0.014 0.001 -0.002 0.002 0.012 0.005 -0.003 0.044 -0.013 0.015 -0.001 -0.011 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288159 Edisp (eV): -5.45296 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81884.40537 82365.37947-88979.38298 -381.69084 220.47235 528.00126 Hartree 86618.74654 86987.18973-81112.86755 -248.30800 85.33033 312.92793 E(xc) -1471.32955 -1470.70604 -1473.92876 -0.63913 0.63143 1.55245 Local ************************165728.60659 617.41763 -263.51182 -803.78293 n-local -841.72652 -835.13273 -859.34901 -1.86307 -2.69245 1.56626 augment 207.58191 208.17582 219.85151 0.72357 -2.89040 -2.15444 Kinetic 6078.63204 6076.08309 6268.80909 13.04506 -37.87416 -36.98874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81063 -6.84291 -5.89284 0.12556 -0.13649 0.06574 ------------------------------------------------------------------------------------- Total 5.50512 2.70629 -1.41531 -1.18923 -0.67121 1.18753 in kB 4.75203 2.33608 -1.22170 -1.02655 -0.57939 1.02508 external pressure = 1.96 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.441E+01 -.222E+01 0.152E+03 -.353E+01 0.214E+01 -.153E+03 -.922E+00 0.564E-01 0.111E+01 0.659E-04 -.138E-03 0.136E-02 0.441E+01 -.222E+01 0.152E+03 -.353E+01 0.214E+01 -.153E+03 -.922E+00 0.564E-01 0.111E+01 0.659E-04 -.138E-03 0.136E-02 -.516E+01 0.174E+01 -.289E+03 0.501E+01 -.224E+01 0.288E+03 0.163E+00 0.499E+00 0.115E+01 -.132E-03 -.204E-03 -.665E-03 -.516E+01 0.174E+01 -.289E+03 0.501E+01 -.224E+01 0.288E+03 0.163E+00 0.499E+00 0.115E+01 -.132E-03 -.204E-03 -.665E-03 -.315E+01 -.164E+01 -.299E+03 0.271E+01 0.334E+01 0.293E+03 0.419E+00 -.170E+01 0.595E+01 -.934E-03 -.180E-02 0.954E-03 -.351E+01 0.385E+01 0.993E+03 0.186E+01 -.463E+01 -.997E+03 0.164E+01 0.845E+00 0.421E+01 -.165E-02 0.205E-02 -.756E-03 -.315E+01 -.164E+01 -.299E+03 0.271E+01 0.334E+01 0.293E+03 0.419E+00 -.170E+01 0.595E+01 -.934E-03 -.180E-02 0.954E-03 -.351E+01 0.385E+01 0.993E+03 0.186E+01 -.463E+01 -.997E+03 0.164E+01 0.845E+00 0.421E+01 -.165E-02 0.205E-02 -.756E-03 -.190E+03 0.123E+03 -.228E+03 0.227E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.712E+01 0.209E-02 0.243E-02 0.439E-02 0.209E+03 -.111E+03 0.123E+04 -.245E+03 0.133E+03 -.125E+04 0.355E+02 -.217E+02 0.271E+02 -.487E-02 -.111E-01 0.244E-02 -.190E+03 0.123E+03 -.228E+03 0.227E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.712E+01 0.209E-02 0.243E-02 0.439E-02 0.209E+03 -.111E+03 0.123E+04 -.245E+03 0.133E+03 -.125E+04 0.355E+02 -.217E+02 0.271E+02 -.487E-02 -.111E-01 0.244E-02 0.104E+02 -.819E+02 -.884E+03 -.113E+02 0.917E+02 0.914E+03 0.954E+00 -.986E+01 -.303E+02 -.381E-02 0.116E-02 0.245E-02 -.287E+02 0.233E+03 0.122E+04 0.345E+02 -.274E+03 -.125E+04 -.576E+01 0.414E+02 0.268E+02 0.851E-02 -.990E-02 -.685E-02 0.104E+02 -.819E+02 -.884E+03 -.113E+02 0.917E+02 0.914E+03 0.954E+00 -.986E+01 -.303E+02 -.381E-02 0.116E-02 0.245E-02 -.287E+02 0.233E+03 0.122E+04 0.345E+02 -.274E+03 -.125E+04 -.576E+01 0.414E+02 0.268E+02 0.851E-02 -.990E-02 -.685E-02 -.211E+02 -.213E+03 0.622E+01 0.254E+02 0.255E+03 -.353E+02 -.429E+01 -.421E+02 0.291E+02 -.339E-03 0.744E-02 0.374E-02 0.816E+02 0.736E+02 0.444E+03 -.906E+02 -.839E+02 -.412E+03 0.906E+01 0.104E+02 -.319E+02 0.409E-02 -.115E-01 0.962E-02 -.211E+02 -.213E+03 0.622E+01 0.254E+02 0.255E+03 -.353E+02 -.429E+01 -.421E+02 0.291E+02 -.339E-03 0.744E-02 0.374E-02 0.816E+02 0.736E+02 0.444E+03 -.906E+02 -.839E+02 -.412E+03 0.906E+01 0.104E+02 -.319E+02 0.409E-02 -.115E-01 0.962E-02 0.172E+03 0.135E+03 -.184E+03 -.207E+03 -.160E+03 0.171E+03 0.348E+02 0.251E+02 0.131E+02 0.178E-02 0.674E-02 -.420E-03 -.224E+03 -.123E+03 0.104E+04 0.257E+03 0.146E+03 -.105E+04 -.331E+02 -.227E+02 0.774E+01 -.458E-03 0.549E-03 0.934E-03 0.172E+03 0.135E+03 -.184E+03 -.207E+03 -.160E+03 0.171E+03 0.348E+02 0.251E+02 0.131E+02 0.178E-02 0.674E-02 -.420E-03 -.224E+03 -.123E+03 0.104E+04 0.257E+03 0.146E+03 -.105E+04 -.331E+02 -.227E+02 0.774E+01 -.458E-03 0.549E-03 0.934E-03 -.340E+01 -.176E+02 0.181E+03 -.125E+02 0.612E+01 -.213E+03 0.158E+02 0.114E+02 0.326E+02 -.110E-01 -.302E-02 0.800E-02 0.173E+02 0.180E+02 0.650E+03 -.176E+02 -.177E+02 -.618E+03 0.226E+00 -.407E+00 -.311E+02 0.140E-01 -.967E-02 -.426E-02 -.340E+01 -.176E+02 0.181E+03 -.125E+02 0.612E+01 -.213E+03 0.158E+02 0.114E+02 0.326E+02 -.110E-01 -.302E-02 0.800E-02 0.173E+02 0.180E+02 0.650E+03 -.176E+02 -.177E+02 -.618E+03 0.226E+00 -.407E+00 -.311E+02 0.140E-01 -.967E-02 -.426E-02 -.267E+02 0.621E+02 0.122E+03 0.547E+02 -.874E+02 -.103E+03 -.280E+02 0.254E+02 -.187E+02 -.503E-02 0.296E-02 -.396E-02 0.539E+02 -.469E+02 0.789E+03 -.809E+02 0.575E+02 -.783E+03 0.269E+02 -.107E+02 -.578E+01 0.861E-02 0.329E-02 -.882E-03 -.267E+02 0.621E+02 0.122E+03 0.547E+02 -.874E+02 -.103E+03 -.280E+02 0.254E+02 -.187E+02 -.503E-02 0.296E-02 -.396E-02 0.539E+02 -.469E+02 0.789E+03 -.809E+02 0.575E+02 -.783E+03 0.269E+02 -.107E+02 -.578E+01 0.861E-02 0.329E-02 -.882E-03 0.539E+02 -.270E+02 0.179E+03 -.768E+02 0.393E+02 -.151E+03 0.229E+02 -.123E+02 -.281E+02 -.888E-02 0.965E-03 0.446E-02 -.490E+02 -.194E+02 0.492E+03 0.358E+02 0.706E+01 -.463E+03 0.132E+02 0.123E+02 -.287E+02 0.416E-02 0.800E-02 0.431E-02 0.539E+02 -.270E+02 0.179E+03 -.768E+02 0.393E+02 -.151E+03 0.229E+02 -.123E+02 -.281E+02 -.888E-02 0.965E-03 0.446E-02 -.490E+02 -.194E+02 0.492E+03 0.358E+02 0.706E+01 -.463E+03 0.132E+02 0.123E+02 -.287E+02 0.416E-02 0.800E-02 0.431E-02 -.556E+01 -.103E+00 -.814E+03 -.117E+02 0.280E+01 0.842E+03 0.173E+02 -.268E+01 -.283E+02 -.166E-02 -.581E-02 -.488E-03 0.488E+02 -.864E+01 -.110E+04 -.675E+02 0.238E+02 0.113E+04 0.188E+02 -.152E+02 -.311E+02 -.691E-02 -.740E-03 0.161E-02 -.556E+01 -.103E+00 -.814E+03 -.117E+02 0.280E+01 0.842E+03 0.173E+02 -.268E+01 -.283E+02 -.166E-02 -.581E-02 -.488E-03 0.488E+02 -.864E+01 -.110E+04 -.675E+02 0.238E+02 0.113E+04 0.188E+02 -.152E+02 -.311E+02 -.691E-02 -.740E-03 0.161E-02 -.209E+01 -.271E+01 -.738E+03 0.197E+02 0.586E+01 0.765E+03 -.176E+02 -.315E+01 -.271E+02 0.946E-03 0.150E-02 -.162E-02 -.363E+02 0.957E+01 -.110E+04 0.557E+02 0.112E+02 0.113E+04 -.195E+02 -.208E+02 -.250E+02 -.493E-03 -.206E-02 -.984E-02 -.209E+01 -.271E+01 -.738E+03 0.197E+02 0.586E+01 0.765E+03 -.176E+02 -.315E+01 -.271E+02 0.946E-03 0.150E-02 -.162E-02 -.363E+02 0.957E+01 -.110E+04 0.557E+02 0.112E+02 0.113E+04 -.195E+02 -.208E+02 -.250E+02 -.493E-03 -.206E-02 -.984E-02 -.567E+02 -.169E+01 -.114E+04 0.959E+02 -.103E+02 0.113E+04 -.393E+02 0.120E+02 0.113E+02 0.640E-02 -.448E-02 0.127E-02 0.678E+01 -.790E+01 -.411E+03 -.544E+01 0.210E+02 0.438E+03 -.134E+01 -.131E+02 -.266E+02 -.402E-02 0.628E-02 -.330E-02 -.567E+02 -.169E+01 -.114E+04 0.959E+02 -.103E+02 0.113E+04 -.393E+02 0.120E+02 0.113E+02 0.640E-02 -.448E-02 0.127E-02 0.678E+01 -.790E+01 -.411E+03 -.544E+01 0.210E+02 0.438E+03 -.134E+01 -.131E+02 -.266E+02 -.402E-02 0.628E-02 -.330E-02 0.703E+01 -.625E+02 -.173E+02 -.864E+01 0.697E+02 0.215E+02 0.166E+01 -.714E+01 -.413E+01 -.295E-03 -.316E-05 0.856E-03 -.494E+01 0.255E+02 0.174E+03 0.736E+01 -.299E+02 -.178E+03 -.239E+01 0.440E+01 0.429E+01 -.324E-04 0.289E-03 0.531E-03 0.703E+01 -.625E+02 -.173E+02 -.864E+01 0.697E+02 0.215E+02 0.166E+01 -.714E+01 -.413E+01 -.295E-03 -.316E-05 0.856E-03 -.494E+01 0.255E+02 0.174E+03 0.736E+01 -.299E+02 -.178E+03 -.239E+01 0.440E+01 0.429E+01 -.324E-04 0.289E-03 0.531E-03 -.477E+02 0.237E+02 -.109E+02 0.538E+02 -.277E+02 0.146E+02 -.608E+01 0.405E+01 -.367E+01 -.369E-04 -.262E-03 0.105E-02 0.208E+02 -.105E+02 0.174E+03 -.243E+02 0.137E+02 -.178E+03 0.348E+01 -.333E+01 0.419E+01 0.283E-03 -.258E-03 -.458E-03 -.477E+02 0.237E+02 -.109E+02 0.538E+02 -.277E+02 0.146E+02 -.608E+01 0.405E+01 -.367E+01 -.369E-04 -.262E-03 0.105E-02 0.208E+02 -.105E+02 0.174E+03 -.243E+02 0.137E+02 -.178E+03 0.348E+01 -.333E+01 0.419E+01 0.283E-03 -.258E-03 -.458E-03 0.559E+02 0.295E+02 0.882E+02 -.616E+02 -.316E+02 -.937E+02 0.575E+01 0.218E+01 0.541E+01 0.186E-03 0.340E-03 0.958E-03 -.351E+02 -.225E+02 0.108E+03 0.415E+02 0.263E+02 -.107E+03 -.628E+01 -.384E+01 -.123E+01 -.221E-03 -.156E-03 0.228E-03 0.559E+02 0.295E+02 0.882E+02 -.616E+02 -.316E+02 -.937E+02 0.575E+01 0.218E+01 0.541E+01 0.186E-03 0.340E-03 0.958E-03 -.351E+02 -.225E+02 0.108E+03 0.415E+02 0.263E+02 -.107E+03 -.628E+01 -.384E+01 -.123E+01 -.221E-03 -.156E-03 0.228E-03 0.157E+02 -.624E+02 0.165E+00 -.175E+02 0.702E+02 0.168E+01 0.177E+01 -.784E+01 -.180E+01 -.224E-03 -.204E-03 0.368E-03 -.134E+02 0.311E+02 0.194E+03 0.146E+02 -.372E+02 -.198E+03 -.120E+01 0.610E+01 0.442E+01 0.262E-03 0.287E-03 0.342E-04 0.157E+02 -.624E+02 0.165E+00 -.175E+02 0.702E+02 0.168E+01 0.177E+01 -.784E+01 -.180E+01 -.224E-03 -.204E-03 0.368E-03 -.134E+02 0.311E+02 0.194E+03 0.146E+02 -.372E+02 -.198E+03 -.120E+01 0.610E+01 0.442E+01 0.262E-03 0.287E-03 0.342E-04 -.727E+02 -.112E+02 0.640E+02 0.804E+02 0.117E+02 -.661E+02 -.775E+01 -.523E+00 0.209E+01 0.178E-03 0.146E-03 0.669E-03 0.256E+01 -.619E+01 0.157E+03 -.598E+01 0.674E+01 -.161E+03 0.341E+01 -.541E+00 0.466E+01 0.187E-03 0.298E-03 0.341E-03 -.727E+02 -.112E+02 0.640E+02 0.804E+02 0.117E+02 -.661E+02 -.775E+01 -.523E+00 0.209E+01 0.178E-03 0.146E-03 0.669E-03 0.256E+01 -.619E+01 0.157E+03 -.598E+01 0.674E+01 -.161E+03 0.341E+01 -.541E+00 0.466E+01 0.187E-03 0.298E-03 0.341E-03 0.269E+02 0.259E+02 0.789E+02 -.289E+02 -.300E+02 -.826E+02 0.205E+01 0.404E+01 0.367E+01 -.427E-03 0.101E-03 0.989E-03 -.598E+02 -.328E+02 0.115E+03 0.667E+02 0.365E+02 -.117E+03 -.686E+01 -.369E+01 0.201E+01 -.109E-03 -.367E-04 0.708E-03 0.269E+02 0.259E+02 0.789E+02 -.289E+02 -.300E+02 -.826E+02 0.205E+01 0.404E+01 0.367E+01 -.427E-03 0.101E-03 0.989E-03 -.598E+02 -.328E+02 0.115E+03 0.667E+02 0.365E+02 -.117E+03 -.686E+01 -.369E+01 0.201E+01 -.109E-03 -.367E-04 0.708E-03 0.473E+00 -.192E+02 -.518E+02 -.145E+01 0.234E+02 0.463E+02 0.991E+00 -.421E+01 0.542E+01 -.544E-04 0.232E-03 -.468E-03 0.229E+02 0.590E+02 -.136E+03 -.236E+02 -.658E+02 0.133E+03 0.754E+00 0.685E+01 0.329E+01 -.395E-03 -.316E-03 -.466E-03 0.473E+00 -.192E+02 -.518E+02 -.145E+01 0.234E+02 0.463E+02 0.991E+00 -.421E+01 0.542E+01 -.544E-04 0.232E-03 -.468E-03 0.229E+02 0.590E+02 -.136E+03 -.236E+02 -.658E+02 0.133E+03 0.754E+00 0.685E+01 0.329E+01 -.395E-03 -.316E-03 -.466E-03 -.488E+02 0.165E+02 -.111E+03 0.549E+02 -.207E+02 0.109E+03 -.607E+01 0.418E+01 0.154E+01 0.734E-04 -.226E-03 -.196E-03 -.453E+02 -.202E+02 -.148E+03 0.513E+02 0.226E+02 0.145E+03 -.609E+01 -.238E+01 0.315E+01 0.335E-03 0.322E-03 -.607E-03 -.488E+02 0.165E+02 -.111E+03 0.549E+02 -.207E+02 0.109E+03 -.607E+01 0.418E+01 0.154E+01 0.734E-04 -.226E-03 -.196E-03 -.453E+02 -.202E+02 -.148E+03 0.513E+02 0.226E+02 0.145E+03 -.609E+01 -.238E+01 0.315E+01 0.335E-03 0.322E-03 -.607E-03 0.489E+02 0.152E+02 -.103E+03 -.552E+02 -.194E+02 0.101E+03 0.628E+01 0.417E+01 0.132E+01 0.572E-04 0.917E-04 -.183E-03 0.482E+02 -.138E+02 -.146E+03 -.543E+02 0.157E+02 0.143E+03 0.620E+01 -.185E+01 0.348E+01 0.583E-03 -.212E-03 -.368E-03 0.489E+02 0.152E+02 -.103E+03 -.552E+02 -.194E+02 0.101E+03 0.628E+01 0.417E+01 0.132E+01 0.572E-04 0.917E-04 -.183E-03 0.482E+02 -.138E+02 -.146E+03 -.543E+02 0.157E+02 0.143E+03 0.620E+01 -.185E+01 0.348E+01 0.583E-03 -.212E-03 -.368E-03 -.359E+01 -.151E+02 -.360E+02 0.487E+01 0.191E+02 0.303E+02 -.126E+01 -.391E+01 0.566E+01 -.145E-04 -.782E-04 0.132E-03 -.158E+02 0.696E+02 -.167E+03 0.162E+02 -.774E+02 0.165E+03 -.425E+00 0.773E+01 0.137E+01 0.124E-03 0.608E-03 -.487E-03 -.359E+01 -.151E+02 -.360E+02 0.487E+01 0.191E+02 0.303E+02 -.126E+01 -.391E+01 0.566E+01 -.145E-04 -.782E-04 0.132E-03 -.158E+02 0.696E+02 -.167E+03 0.162E+02 -.774E+02 0.165E+03 -.425E+00 0.773E+01 0.137E+01 0.124E-03 0.608E-03 -.487E-03 0.262E+02 -.725E+02 -.186E+03 -.292E+02 0.799E+02 0.185E+03 0.306E+01 -.757E+01 0.894E+00 0.765E-04 0.297E-03 -.247E-03 0.401E+02 0.106E+02 -.135E+01 -.468E+02 -.121E+02 -.300E+01 0.665E+01 0.150E+01 0.431E+01 -.118E-04 0.128E-03 0.273E-03 0.262E+02 -.725E+02 -.186E+03 -.292E+02 0.799E+02 0.185E+03 0.306E+01 -.757E+01 0.894E+00 0.765E-04 0.297E-03 -.247E-03 0.401E+02 0.106E+02 -.135E+01 -.468E+02 -.121E+02 -.300E+01 0.665E+01 0.150E+01 0.431E+01 -.118E-04 0.128E-03 0.273E-03 0.529E+02 0.385E+02 -.239E+03 -.581E+02 -.428E+02 0.244E+03 0.528E+01 0.432E+01 -.480E+01 0.663E-04 -.282E-03 0.687E-04 -.328E+02 0.173E+02 -.806E+01 0.391E+02 -.197E+02 0.403E+01 -.630E+01 0.235E+01 0.399E+01 0.755E-04 0.160E-03 -.989E-04 0.529E+02 0.385E+02 -.239E+03 -.581E+02 -.428E+02 0.244E+03 0.528E+01 0.432E+01 -.480E+01 0.663E-04 -.282E-03 0.687E-04 -.328E+02 0.173E+02 -.806E+01 0.391E+02 -.197E+02 0.403E+01 -.630E+01 0.235E+01 0.399E+01 0.755E-04 0.160E-03 -.989E-04 ----------------------------------------------------------------------------------------------- -.168E+02 0.180E+02 0.192E+03 -.668E-12 0.345E-12 0.537E-11 0.168E+02 -.180E+02 -.192E+03 0.217E-02 -.317E-01 0.323E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02462 -0.18359 15.16509 -0.020800 -0.019124 -0.004742 3.58061 4.76670 15.16509 -0.020800 -0.019124 -0.004742 6.73505 9.19005 21.22295 -0.004138 0.000693 -0.002761 3.12981 4.23975 21.22295 -0.004138 0.000693 -0.002761 3.16313 8.17264 19.00289 -0.014618 -0.003215 0.016912 4.13819 1.34633 12.86600 -0.003367 0.063481 -0.035245 6.76837 3.22235 19.00289 -0.014618 -0.003215 0.016912 0.53295 6.29663 12.86600 -0.003367 0.063481 -0.035245 0.79351 2.40094 18.89339 0.022385 -0.004626 -0.005289 6.65105 7.04580 12.23684 0.056341 -0.051224 0.078008 4.39875 7.35123 18.89339 0.022385 -0.004626 -0.005289 3.04582 2.09550 12.23684 0.056341 -0.051224 0.078008 3.10751 8.66248 20.49959 0.001869 0.006216 0.012458 4.40200 0.04121 12.24853 -0.033752 0.102578 0.010351 6.71275 3.71218 20.49959 0.001869 0.006216 0.012458 0.79676 4.99151 12.24853 -0.033752 0.102578 0.010351 3.19650 9.36639 18.18924 -0.001133 0.047233 -0.004141 3.73834 1.05730 14.34520 0.041576 0.007889 -0.067712 6.80174 4.41610 18.18924 -0.001133 0.047233 -0.004141 0.13310 6.00760 14.34520 0.041576 0.007889 -0.067712 1.98099 7.31377 18.77420 -0.034569 -0.019774 -0.011976 5.38502 2.19237 12.90917 -0.088501 -0.040013 0.003866 5.58623 2.36348 18.77420 -0.034569 -0.019774 -0.011976 1.77978 7.14267 12.90917 -0.088501 -0.040013 0.003866 1.25462 0.60841 16.64335 -0.019233 -0.005582 0.026854 5.75003 8.68161 14.05526 0.033810 -0.085563 -0.078345 4.85986 5.55871 16.64335 -0.019233 -0.005582 0.026854 2.14479 3.73131 14.05526 0.033810 -0.085563 -0.078345 1.90072 4.94418 16.49008 -0.008289 0.052971 0.014884 5.06689 4.66386 13.86149 -0.059537 -0.041537 0.012060 5.50595 -0.00611 16.49008 -0.008289 0.052971 0.014884 1.46166 9.61416 13.86149 -0.059537 -0.041537 0.012060 0.70594 7.84273 16.00507 0.005473 -0.013155 -0.009719 6.96044 1.90752 14.85027 -0.024270 0.019665 -0.038574 4.31117 2.89243 16.00507 0.005473 -0.013155 -0.009719 3.35520 6.85782 14.85027 -0.024270 0.019665 -0.038574 1.11093 0.59744 20.77969 0.028594 -0.006671 -0.003823 1.01347 7.81620 21.91875 0.012516 -0.034358 -0.008913 4.71616 5.54774 20.77969 0.028594 -0.006671 -0.003823 4.61870 2.86590 21.91875 0.012516 -0.034358 -0.008913 1.54914 5.49583 20.55231 -0.005992 -0.012058 0.069766 1.61890 3.01091 22.00826 -0.039292 0.007943 -0.037506 5.15437 0.54553 20.55231 -0.005992 -0.012058 0.069766 5.22414 7.96120 22.00826 -0.039292 0.007943 -0.037506 2.86740 5.35844 23.04886 -0.118623 0.024466 0.089136 3.21945 3.40624 19.39427 -0.002318 0.009524 -0.037852 6.47263 0.40814 23.04886 -0.118623 0.024466 0.089136 6.82469 8.35653 19.39427 -0.002318 0.009524 -0.037852 1.07944 1.42682 17.13696 0.013891 -0.000022 -0.017252 6.12970 8.00427 13.39417 0.029689 0.013263 0.034107 4.68468 6.37712 17.13696 0.013891 -0.000022 -0.017252 2.52447 3.05397 13.39417 0.029689 0.013263 0.034107 1.97952 0.13947 17.10353 -0.019888 0.028373 0.030254 5.19826 9.22465 13.38464 0.019061 -0.065787 0.037448 5.58476 5.08976 17.10353 -0.019888 0.028373 0.030254 1.59302 4.27435 13.38464 0.019061 -0.065787 0.037448 1.20106 4.69827 15.84495 -0.026895 0.026840 -0.063105 5.91444 5.16132 14.01744 0.056349 -0.001590 -0.011569 4.80629 9.64857 15.84495 -0.026895 0.026840 -0.063105 2.30920 0.21102 14.01744 0.056349 -0.001590 -0.011569 1.68038 5.87658 16.69218 0.025701 0.005220 0.027144 5.24046 3.86458 13.29609 -0.020640 0.017123 0.013874 5.28561 0.92628 16.69218 0.025701 0.005220 0.027144 1.63523 8.81487 13.29609 -0.020640 0.017123 0.013874 1.65253 7.90203 15.74452 -0.027170 -0.016969 -0.012949 6.35139 2.00960 14.01569 -0.029403 0.003622 0.009004 5.25777 2.95173 15.74452 -0.027170 -0.016969 -0.012949 2.74616 6.95989 14.01569 -0.029403 0.003622 0.009004 0.37268 7.12182 15.33343 0.002008 -0.018300 -0.014305 0.58725 2.35764 14.59478 0.039940 0.029331 0.005883 3.97792 2.17153 15.33343 0.002008 -0.018300 -0.014305 4.19249 7.30794 14.59478 0.039940 0.029331 0.005883 0.97330 1.20876 19.98430 0.006564 0.005775 -0.030502 0.92210 6.92826 21.47952 -0.002150 0.026608 0.023151 4.57853 6.15906 19.98430 0.006564 0.005775 -0.030502 4.52733 1.97796 21.47952 -0.002150 0.026608 0.023151 1.91091 0.04495 20.56347 -0.001747 -0.002285 -0.010056 1.85109 8.13658 21.46869 -0.006051 -0.003092 0.028703 5.51615 4.99524 20.56347 -0.001747 -0.002285 -0.010056 5.45633 3.18629 21.46869 -0.006051 -0.003092 0.028703 0.73910 4.95381 20.36942 -0.026233 -0.012940 0.008913 0.77703 3.25156 21.52237 0.043775 0.015347 0.026404 4.34433 0.00352 20.36942 -0.026233 -0.012940 0.008913 4.38227 8.20186 21.52237 0.043775 0.015347 0.026404 1.72240 6.06222 19.73422 0.024443 0.063177 -0.059559 1.66799 2.04090 21.82250 0.004341 0.008903 0.000833 5.32763 1.11192 19.73422 0.024443 0.063177 -0.059559 5.27322 6.99119 21.82250 0.004341 0.008903 0.000833 2.48201 6.25425 22.94828 0.058286 -0.111822 -0.007259 2.41381 3.21765 18.86234 -0.006282 -0.011150 0.004800 6.08725 1.30395 22.94828 0.058286 -0.111822 -0.007259 6.01904 8.16795 18.86234 -0.006282 -0.011150 0.004800 -1.37470 -0.07614 23.60836 0.122472 -0.017848 -0.004483 0.40881 8.05414 18.88789 -0.004194 0.012465 -0.007176 2.23054 4.87416 23.60836 0.122472 -0.017848 -0.004483 4.01405 3.10385 18.88789 -0.004194 0.012465 -0.007176 ----------------------------------------------------------------------------------- total drift: -0.002257 0.005216 0.000836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0460584307 eV energy without entropy= -505.0460584307 energy(sigma->0) = -505.04605843 d Force = 0.7091012E-02[ 0.552E-02, 0.866E-02] d Energy = 0.7139378E-02-0.484E-04 d Force = 0.7814273E+01[ 0.785E+01, 0.778E+01] d Ewald = 0.7814311E+01-0.379E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2370894E-01 (-0.1487681E+01) number of electron 320.0000001 magnetization augmentation part 24.2809870 magnetization free energy = -0.499569384159E+03 energy without entropy= -0.499569384159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3000834E-01 (-0.3378446E-01) number of electron 320.0000001 magnetization augmentation part 24.2860735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 0.8233 free energy = -0.499599392502E+03 energy without entropy= -0.499599392502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1948684E-02 (-0.6236109E-03) number of electron 320.0000001 magnetization augmentation part 24.2834060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 0.9663 1.7934 free energy = -0.499597443818E+03 energy without entropy= -0.499597443818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4793368E-03 (-0.6146424E-03) number of electron 320.0000001 magnetization augmentation part 24.2815602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.1615 0.9448 0.9448 free energy = -0.499596964481E+03 energy without entropy= -0.499596964481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3692070E-04 (-0.1137452E-03) number of electron 320.0000001 magnetization augmentation part 24.2822101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.5302 1.0271 1.0271 0.8893 free energy = -0.499596927560E+03 energy without entropy= -0.499596927560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2466442E-04 (-0.1827827E-04) number of electron 320.0000001 magnetization augmentation part 24.2822686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.5636 1.1134 1.1134 1.0389 1.0389 free energy = -0.499596952225E+03 energy without entropy= -0.499596952225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 489( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1980152E-06 (-0.1372506E-05) number of electron 320.0000001 magnetization augmentation part 24.2822686 magnetization free energy = -0.499596952423E+03 energy without entropy= -0.499596952423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6234 2 -41.6234 3 -44.7014 4 -44.7014 5-100.1070 6 -96.4977 7-100.1070 8 -96.4977 9 -79.8579 10 -75.9999 11 -79.8579 12 -75.9999 13 -80.2322 14 -76.0114 15 -80.2322 16 -76.0114 17 -79.4300 18 -76.4605 19 -79.4300 20 -76.4605 21 -79.8227 22 -76.3185 23 -79.8227 24 -76.3185 25 -78.5279 26 -76.8843 27 -78.5279 28 -76.8843 29 -78.4812 30 -76.8526 31 -78.4812 32 -76.8526 33 -77.6446 34 -77.4095 35 -77.6446 36 -77.4095 37 -80.7916 38 -80.7286 39 -80.7916 40 -80.7286 41 -80.7331 42 -80.6897 43 -80.7331 44 -80.6897 45 -81.3552 46 -79.9637 47 -81.3552 48 -79.9637 49 -42.5402 50 -39.8449 51 -42.5402 52 -39.8449 53 -42.2396 54 -39.7301 55 -42.2396 56 -39.7301 57 -41.9705 58 -40.2048 59 -41.9705 60 -40.2048 61 -42.2622 62 -40.1438 63 -42.2622 64 -40.1438 65 -41.5955 66 -39.9325 67 -41.5955 68 -39.9325 69 -40.1927 70 -41.1052 71 -40.1927 72 -41.1052 73 -43.6953 74 -44.2155 75 -43.6953 76 -44.2155 77 -44.1856 78 -44.0587 79 -44.1856 80 -44.0587 81 -44.2096 82 -44.0126 83 -44.2096 84 -44.0126 85 -43.5836 86 -44.2322 87 -43.5836 88 -44.2322 89 -45.0268 90 -43.4002 91 -45.0268 92 -43.4002 93 -45.1573 94 -43.2539 95 -45.1573 96 -43.2539 E-fermi : -2.0998 XC(G=0): -4.2235 alpha+bet : -3.1374 Fermi energy: -2.0998206074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5786 2.00000 2 -28.5600 2.00000 3 -26.0688 2.00000 4 -26.0384 2.00000 5 -25.7152 2.00000 6 -25.6405 2.00000 7 -25.5443 2.00000 8 -25.4875 2.00000 9 -25.4723 2.00000 10 -25.2419 2.00000 11 -25.1300 2.00000 12 -25.0817 2.00000 13 -24.9144 2.00000 14 -24.8886 2.00000 15 -24.6700 2.00000 16 -24.6617 2.00000 17 -24.4485 2.00000 18 -24.4152 2.00000 19 -24.3830 2.00000 20 -24.3645 2.00000 21 -24.1716 2.00000 22 -24.0861 2.00000 23 -23.3120 2.00000 24 -23.2804 2.00000 25 -23.2008 2.00000 26 -23.1940 2.00000 27 -22.3277 2.00000 28 -22.3160 2.00000 29 -21.9852 2.00000 30 -21.9841 2.00000 31 -21.6658 2.00000 32 -21.5589 2.00000 33 -21.4660 2.00000 34 -21.4422 2.00000 35 -20.8853 2.00000 36 -20.6863 2.00000 37 -20.6679 2.00000 38 -20.6014 2.00000 39 -20.5059 2.00000 40 -20.4513 2.00000 41 -14.8594 2.00000 42 -14.5007 2.00000 43 -13.9486 2.00000 44 -13.8249 2.00000 45 -13.7587 2.00000 46 -13.7436 2.00000 47 -13.5415 2.00000 48 -13.2268 2.00000 49 -12.9550 2.00000 50 -12.8763 2.00000 51 -12.8587 2.00000 52 -12.8346 2.00000 53 -12.6471 2.00000 54 -12.6265 2.00000 55 -12.0067 2.00000 56 -11.8838 2.00000 57 -11.8103 2.00000 58 -11.6966 2.00000 59 -11.6714 2.00000 60 -11.2524 2.00000 61 -11.2025 2.00000 62 -11.1306 2.00000 63 -11.1179 2.00000 64 -11.0254 2.00000 65 -10.8959 2.00000 66 -10.8635 2.00000 67 -10.7404 2.00000 68 -10.7061 2.00000 69 -10.5497 2.00000 70 -10.5465 2.00000 71 -10.3956 2.00000 72 -10.3514 2.00000 73 -10.2694 2.00000 74 -10.2456 2.00000 75 -10.2048 2.00000 76 -10.0304 2.00000 77 -9.9822 2.00000 78 -9.8763 2.00000 79 -9.8206 2.00000 80 -9.8199 2.00000 81 -9.7836 2.00000 82 -9.6911 2.00000 83 -9.5242 2.00000 84 -9.4347 2.00000 85 -9.0472 2.00000 86 -9.0112 2.00000 87 -8.8597 2.00000 88 -8.6710 2.00000 89 -8.5793 2.00000 90 -8.5415 2.00000 91 -8.4883 2.00000 92 -8.4582 2.00000 93 -8.3886 2.00000 94 -8.3719 2.00000 95 -8.3344 2.00000 96 -8.2422 2.00000 97 -8.2397 2.00000 98 -8.1327 2.00000 99 -8.0266 2.00000 100 -8.0089 2.00000 101 -8.0022 2.00000 102 -7.9609 2.00000 103 -7.9371 2.00000 104 -7.8858 2.00000 105 -7.8614 2.00000 106 -7.8580 2.00000 107 -7.7840 2.00000 108 -7.7784 2.00000 109 -7.7280 2.00000 110 -7.6884 2.00000 111 -7.5861 2.00000 112 -7.5753 2.00000 113 -7.5368 2.00000 114 -7.4844 2.00000 115 -7.4277 2.00000 116 -7.2378 2.00000 117 -7.1198 2.00000 118 -6.9672 2.00000 119 -6.9488 2.00000 120 -6.7825 2.00000 121 -6.7735 2.00000 122 -6.7518 2.00000 123 -6.6911 2.00000 124 -6.6734 2.00000 125 -6.4829 2.00000 126 -6.4345 2.00000 127 -6.3135 2.00000 128 -6.2782 2.00000 129 -6.2195 2.00000 130 -6.2186 2.00000 131 -6.0702 2.00000 132 -6.0183 2.00000 133 -5.4718 2.00000 134 -5.4238 2.00000 135 -5.3372 2.00000 136 -5.2821 2.00000 137 -5.2479 2.00000 138 -5.1559 2.00000 139 -5.0370 2.00000 140 -4.8142 2.00000 141 -4.7333 2.00000 142 -4.6710 2.00000 143 -4.5489 2.00000 144 -4.5377 2.00000 145 -4.3881 2.00000 146 -4.3681 2.00000 147 -4.2289 2.00000 148 -4.2174 2.00000 149 -4.1939 2.00000 150 -4.1236 2.00000 151 -4.0730 2.00000 152 -4.0459 2.00000 153 -3.7395 2.00000 154 -3.6595 2.00000 155 -2.7639 2.00000 156 -2.7432 2.00000 157 -2.6867 2.00000 158 -2.5834 2.00000 159 -2.4204 2.00000 160 -2.4093 2.00000 161 -1.3027 0.00000 162 0.0642 0.00000 163 0.2245 0.00000 164 0.6308 0.00000 165 1.1808 0.00000 166 1.4512 0.00000 167 1.9062 0.00000 168 1.9328 0.00000 169 2.0151 0.00000 170 2.1152 0.00000 171 2.1667 0.00000 172 2.3517 0.00000 173 2.4978 0.00000 174 2.5321 0.00000 175 2.6661 0.00000 176 2.8226 0.00000 177 2.8967 0.00000 178 2.9221 0.00000 179 3.0020 0.00000 180 3.0999 0.00000 181 3.1347 0.00000 182 3.2144 0.00000 183 3.3058 0.00000 184 3.3790 0.00000 185 3.4478 0.00000 186 3.6037 0.00000 187 3.6312 0.00000 188 3.7733 0.00000 189 3.8560 0.00000 190 3.9279 0.00000 191 3.9429 0.00000 192 4.0419 0.00000 193 4.0877 0.00000 194 4.1456 0.00000 195 4.2078 0.00000 196 4.3050 0.00000 197 4.3086 0.00000 198 4.4557 0.00000 199 4.4709 0.00000 200 4.6076 0.00000 201 4.8696 0.00000 202 4.9356 0.00000 203 5.0841 0.00000 204 5.1086 0.00000 205 5.1537 0.00000 206 5.1838 0.00000 207 5.2489 0.00000 208 5.3222 0.00000 209 5.3587 0.00000 210 5.3857 0.00000 211 5.4329 0.00000 212 5.4864 0.00000 213 5.5188 0.00000 214 5.5214 0.00000 215 5.6135 0.00000 216 5.6458 0.00000 217 5.6695 0.00000 218 5.7549 0.00000 219 5.7610 0.00000 220 5.7858 0.00000 221 5.8020 0.00000 222 5.8960 0.00000 223 6.0065 0.00000 224 6.0587 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5719 2.00000 2 -28.5626 2.00000 3 -26.0592 2.00000 4 -26.0439 2.00000 5 -25.7059 2.00000 6 -25.6723 2.00000 7 -25.5217 2.00000 8 -25.4877 2.00000 9 -25.4348 2.00000 10 -25.3141 2.00000 11 -25.1236 2.00000 12 -25.1001 2.00000 13 -24.9073 2.00000 14 -24.8944 2.00000 15 -24.7266 2.00000 16 -24.7134 2.00000 17 -24.4685 2.00000 18 -24.4521 2.00000 19 -24.2756 2.00000 20 -24.2597 2.00000 21 -24.1524 2.00000 22 -24.0933 2.00000 23 -23.3053 2.00000 24 -23.2895 2.00000 25 -23.1990 2.00000 26 -23.1956 2.00000 27 -22.3223 2.00000 28 -22.3166 2.00000 29 -22.0084 2.00000 30 -22.0060 2.00000 31 -21.6286 2.00000 32 -21.5348 2.00000 33 -21.5005 2.00000 34 -21.4385 2.00000 35 -20.8205 2.00000 36 -20.7198 2.00000 37 -20.6552 2.00000 38 -20.6222 2.00000 39 -20.4984 2.00000 40 -20.4729 2.00000 41 -14.8300 2.00000 42 -14.6659 2.00000 43 -13.9445 2.00000 44 -13.8731 2.00000 45 -13.7608 2.00000 46 -13.7487 2.00000 47 -13.4084 2.00000 48 -13.2848 2.00000 49 -13.1261 2.00000 50 -13.1229 2.00000 51 -12.8325 2.00000 52 -12.8140 2.00000 53 -12.5765 2.00000 54 -12.5168 2.00000 55 -11.9470 2.00000 56 -11.9343 2.00000 57 -11.6221 2.00000 58 -11.5629 2.00000 59 -11.5546 2.00000 60 -11.3064 2.00000 61 -11.1729 2.00000 62 -11.1320 2.00000 63 -11.1313 2.00000 64 -11.0674 2.00000 65 -10.8865 2.00000 66 -10.8421 2.00000 67 -10.7754 2.00000 68 -10.6997 2.00000 69 -10.4935 2.00000 70 -10.4912 2.00000 71 -10.3235 2.00000 72 -10.2815 2.00000 73 -10.2393 2.00000 74 -10.2048 2.00000 75 -10.1640 2.00000 76 -10.1212 2.00000 77 -10.0421 2.00000 78 -9.9640 2.00000 79 -9.8356 2.00000 80 -9.7627 2.00000 81 -9.7620 2.00000 82 -9.6571 2.00000 83 -9.4891 2.00000 84 -9.4715 2.00000 85 -9.0851 2.00000 86 -9.0559 2.00000 87 -8.8232 2.00000 88 -8.7104 2.00000 89 -8.6361 2.00000 90 -8.5779 2.00000 91 -8.4657 2.00000 92 -8.3782 2.00000 93 -8.3600 2.00000 94 -8.3259 2.00000 95 -8.2794 2.00000 96 -8.2391 2.00000 97 -8.1680 2.00000 98 -8.1298 2.00000 99 -8.1174 2.00000 100 -8.0667 2.00000 101 -8.0426 2.00000 102 -8.0017 2.00000 103 -7.9933 2.00000 104 -7.9710 2.00000 105 -7.8896 2.00000 106 -7.8121 2.00000 107 -7.7956 2.00000 108 -7.7187 2.00000 109 -7.6914 2.00000 110 -7.6615 2.00000 111 -7.5998 2.00000 112 -7.5859 2.00000 113 -7.5439 2.00000 114 -7.5360 2.00000 115 -7.4617 2.00000 116 -7.4501 2.00000 117 -7.0514 2.00000 118 -7.0150 2.00000 119 -6.8604 2.00000 120 -6.8050 2.00000 121 -6.7755 2.00000 122 -6.7531 2.00000 123 -6.6164 2.00000 124 -6.5994 2.00000 125 -6.4746 2.00000 126 -6.4412 2.00000 127 -6.3788 2.00000 128 -6.3134 2.00000 129 -6.2406 2.00000 130 -6.2181 2.00000 131 -6.1260 2.00000 132 -6.1038 2.00000 133 -5.4939 2.00000 134 -5.4599 2.00000 135 -5.3374 2.00000 136 -5.2651 2.00000 137 -5.1951 2.00000 138 -5.1462 2.00000 139 -4.9625 2.00000 140 -4.8566 2.00000 141 -4.7289 2.00000 142 -4.7134 2.00000 143 -4.5655 2.00000 144 -4.5655 2.00000 145 -4.4219 2.00000 146 -4.4092 2.00000 147 -4.2573 2.00000 148 -4.2456 2.00000 149 -4.1726 2.00000 150 -4.1115 2.00000 151 -4.0260 2.00000 152 -4.0126 2.00000 153 -3.7129 2.00000 154 -3.6700 2.00000 155 -2.7545 2.00000 156 -2.7460 2.00000 157 -2.6593 2.00000 158 -2.6071 2.00000 159 -2.4234 2.00000 160 -2.4164 2.00000 161 -0.9086 0.00000 162 -0.0917 0.00000 163 0.5588 0.00000 164 0.6894 0.00000 165 0.9536 0.00000 166 1.4360 0.00000 167 1.6391 0.00000 168 1.7591 0.00000 169 1.9413 0.00000 170 2.1647 0.00000 171 2.2612 0.00000 172 2.4163 0.00000 173 2.5565 0.00000 174 2.5975 0.00000 175 2.6426 0.00000 176 2.7288 0.00000 177 2.8879 0.00000 178 3.0019 0.00000 179 3.0681 0.00000 180 3.1283 0.00000 181 3.1678 0.00000 182 3.2055 0.00000 183 3.3814 0.00000 184 3.4280 0.00000 185 3.4430 0.00000 186 3.5771 0.00000 187 3.5936 0.00000 188 3.6503 0.00000 189 3.7675 0.00000 190 3.8850 0.00000 191 4.0744 0.00000 192 4.1084 0.00000 193 4.2338 0.00000 194 4.2850 0.00000 195 4.3298 0.00000 196 4.4442 0.00000 197 4.4468 0.00000 198 4.5080 0.00000 199 4.5879 0.00000 200 4.6775 0.00000 201 4.6914 0.00000 202 4.8407 0.00000 203 4.9167 0.00000 204 4.9815 0.00000 205 5.0160 0.00000 206 5.1441 0.00000 207 5.1892 0.00000 208 5.2261 0.00000 209 5.2765 0.00000 210 5.2935 0.00000 211 5.3242 0.00000 212 5.3740 0.00000 213 5.5215 0.00000 214 5.5969 0.00000 215 5.6440 0.00000 216 5.6560 0.00000 217 5.7239 0.00000 218 5.7735 0.00000 219 5.7883 0.00000 220 5.8357 0.00000 221 5.8994 0.00000 222 5.9077 0.00000 223 5.9807 0.00000 224 6.0387 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5694 2.00000 2 -28.5694 2.00000 3 -26.0524 2.00000 4 -26.0524 2.00000 5 -25.6778 2.00000 6 -25.6778 2.00000 7 -25.5693 2.00000 8 -25.5693 2.00000 9 -25.2731 2.00000 10 -25.2731 2.00000 11 -25.1431 2.00000 12 -25.1431 2.00000 13 -24.9016 2.00000 14 -24.9016 2.00000 15 -24.6642 2.00000 16 -24.6642 2.00000 17 -24.4306 2.00000 18 -24.4306 2.00000 19 -24.3732 2.00000 20 -24.3732 2.00000 21 -24.1265 2.00000 22 -24.1265 2.00000 23 -23.2968 2.00000 24 -23.2968 2.00000 25 -23.1974 2.00000 26 -23.1974 2.00000 27 -22.3215 2.00000 28 -22.3215 2.00000 29 -21.9847 2.00000 30 -21.9847 2.00000 31 -21.5766 2.00000 32 -21.5766 2.00000 33 -21.5057 2.00000 34 -21.5057 2.00000 35 -20.7707 2.00000 36 -20.7707 2.00000 37 -20.6322 2.00000 38 -20.6322 2.00000 39 -20.4803 2.00000 40 -20.4803 2.00000 41 -14.7263 2.00000 42 -14.7263 2.00000 43 -13.8068 2.00000 44 -13.8068 2.00000 45 -13.6771 2.00000 46 -13.6771 2.00000 47 -13.5077 2.00000 48 -13.5077 2.00000 49 -12.9250 2.00000 50 -12.9250 2.00000 51 -12.8202 2.00000 52 -12.8202 2.00000 53 -12.6852 2.00000 54 -12.6852 2.00000 55 -11.8965 2.00000 56 -11.8965 2.00000 57 -11.7337 2.00000 58 -11.7337 2.00000 59 -11.4883 2.00000 60 -11.4883 2.00000 61 -11.1556 2.00000 62 -11.1556 2.00000 63 -11.0967 2.00000 64 -11.0967 2.00000 65 -10.8442 2.00000 66 -10.8442 2.00000 67 -10.8002 2.00000 68 -10.8002 2.00000 69 -10.5152 2.00000 70 -10.5152 2.00000 71 -10.3634 2.00000 72 -10.3634 2.00000 73 -10.2459 2.00000 74 -10.2459 2.00000 75 -10.1355 2.00000 76 -10.1355 2.00000 77 -9.8543 2.00000 78 -9.8543 2.00000 79 -9.8433 2.00000 80 -9.8433 2.00000 81 -9.7949 2.00000 82 -9.7949 2.00000 83 -9.4013 2.00000 84 -9.4013 2.00000 85 -9.1458 2.00000 86 -9.1458 2.00000 87 -8.7186 2.00000 88 -8.7186 2.00000 89 -8.5563 2.00000 90 -8.5563 2.00000 91 -8.4381 2.00000 92 -8.4381 2.00000 93 -8.3631 2.00000 94 -8.3631 2.00000 95 -8.2622 2.00000 96 -8.2622 2.00000 97 -8.1481 2.00000 98 -8.1481 2.00000 99 -8.0165 2.00000 100 -8.0165 2.00000 101 -8.0139 2.00000 102 -8.0139 2.00000 103 -7.9090 2.00000 104 -7.9090 2.00000 105 -7.8605 2.00000 106 -7.8605 2.00000 107 -7.7848 2.00000 108 -7.7848 2.00000 109 -7.7305 2.00000 110 -7.7305 2.00000 111 -7.5680 2.00000 112 -7.5680 2.00000 113 -7.5370 2.00000 114 -7.5370 2.00000 115 -7.4226 2.00000 116 -7.4226 2.00000 117 -7.0714 2.00000 118 -7.0714 2.00000 119 -6.8854 2.00000 120 -6.8854 2.00000 121 -6.7527 2.00000 122 -6.7527 2.00000 123 -6.6134 2.00000 124 -6.6134 2.00000 125 -6.3948 2.00000 126 -6.3948 2.00000 127 -6.3132 2.00000 128 -6.3132 2.00000 129 -6.2433 2.00000 130 -6.2433 2.00000 131 -6.0516 2.00000 132 -6.0516 2.00000 133 -5.4295 2.00000 134 -5.4295 2.00000 135 -5.3119 2.00000 136 -5.3119 2.00000 137 -5.2078 2.00000 138 -5.2078 2.00000 139 -4.9317 2.00000 140 -4.9317 2.00000 141 -4.6637 2.00000 142 -4.6637 2.00000 143 -4.5726 2.00000 144 -4.5726 2.00000 145 -4.3699 2.00000 146 -4.3699 2.00000 147 -4.2475 2.00000 148 -4.2475 2.00000 149 -4.1373 2.00000 150 -4.1373 2.00000 151 -4.0729 2.00000 152 -4.0729 2.00000 153 -3.7013 2.00000 154 -3.7013 2.00000 155 -2.7492 2.00000 156 -2.7492 2.00000 157 -2.6351 2.00000 158 -2.6351 2.00000 159 -2.4212 2.00000 160 -2.4212 2.00000 161 -0.8289 0.00000 162 -0.8289 0.00000 163 0.6228 0.00000 164 0.6228 0.00000 165 1.5050 0.00000 166 1.5050 0.00000 167 1.6872 0.00000 168 1.6872 0.00000 169 2.0600 0.00000 170 2.0600 0.00000 171 2.3418 0.00000 172 2.3418 0.00000 173 2.6528 0.00000 174 2.6528 0.00000 175 2.6764 0.00000 176 2.6764 0.00000 177 2.9134 0.00000 178 2.9134 0.00000 179 3.0414 0.00000 180 3.0414 0.00000 181 3.1420 0.00000 182 3.1420 0.00000 183 3.3238 0.00000 184 3.3238 0.00000 185 3.4815 0.00000 186 3.4815 0.00000 187 3.6171 0.00000 188 3.6171 0.00000 189 3.8308 0.00000 190 3.8308 0.00000 191 3.9851 0.00000 192 3.9851 0.00000 193 4.3115 0.00000 194 4.3115 0.00000 195 4.3946 0.00000 196 4.3946 0.00000 197 4.4946 0.00000 198 4.4946 0.00000 199 4.6125 0.00000 200 4.6125 0.00000 201 4.7960 0.00000 202 4.7960 0.00000 203 4.9196 0.00000 204 4.9196 0.00000 205 5.0143 0.00000 206 5.0143 0.00000 207 5.2146 0.00000 208 5.2146 0.00000 209 5.3586 0.00000 210 5.3586 0.00000 211 5.4474 0.00000 212 5.4474 0.00000 213 5.5034 0.00000 214 5.5034 0.00000 215 5.6251 0.00000 216 5.6251 0.00000 217 5.7551 0.00000 218 5.7551 0.00000 219 5.9120 0.00000 220 5.9120 0.00000 221 5.9684 0.00000 222 5.9684 0.00000 223 6.0376 0.00000 224 6.0376 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5680 2.00000 2 -28.5666 2.00000 3 -26.0520 2.00000 4 -26.0478 2.00000 5 -25.6855 2.00000 6 -25.6593 2.00000 7 -25.6030 2.00000 8 -25.5654 2.00000 9 -25.2624 2.00000 10 -25.2536 2.00000 11 -25.1673 2.00000 12 -25.1602 2.00000 13 -24.9045 2.00000 14 -24.8972 2.00000 15 -24.7415 2.00000 16 -24.7196 2.00000 17 -24.4682 2.00000 18 -24.4440 2.00000 19 -24.2730 2.00000 20 -24.2604 2.00000 21 -24.1295 2.00000 22 -24.1123 2.00000 23 -23.3045 2.00000 24 -23.2891 2.00000 25 -23.1991 2.00000 26 -23.1971 2.00000 27 -22.3247 2.00000 28 -22.3143 2.00000 29 -22.0195 2.00000 30 -21.9975 2.00000 31 -21.6421 2.00000 32 -21.5346 2.00000 33 -21.4703 2.00000 34 -21.4369 2.00000 35 -20.8634 2.00000 36 -20.7198 2.00000 37 -20.6404 2.00000 38 -20.6097 2.00000 39 -20.5081 2.00000 40 -20.4630 2.00000 41 -14.7798 2.00000 42 -14.7507 2.00000 43 -13.8450 2.00000 44 -13.8337 2.00000 45 -13.7509 2.00000 46 -13.7242 2.00000 47 -13.4496 2.00000 48 -13.4325 2.00000 49 -13.1311 2.00000 50 -13.1004 2.00000 51 -12.8474 2.00000 52 -12.8238 2.00000 53 -12.5646 2.00000 54 -12.5323 2.00000 55 -11.8765 2.00000 56 -11.7803 2.00000 57 -11.7254 2.00000 58 -11.6767 2.00000 59 -11.4795 2.00000 60 -11.3346 2.00000 61 -11.1858 2.00000 62 -11.1289 2.00000 63 -11.1265 2.00000 64 -11.0726 2.00000 65 -10.8464 2.00000 66 -10.8394 2.00000 67 -10.8076 2.00000 68 -10.7308 2.00000 69 -10.5508 2.00000 70 -10.3781 2.00000 71 -10.3464 2.00000 72 -10.2368 2.00000 73 -10.2114 2.00000 74 -10.2046 2.00000 75 -10.1549 2.00000 76 -10.1527 2.00000 77 -10.0132 2.00000 78 -9.9748 2.00000 79 -9.8333 2.00000 80 -9.7773 2.00000 81 -9.7484 2.00000 82 -9.7361 2.00000 83 -9.4726 2.00000 84 -9.4012 2.00000 85 -9.2284 2.00000 86 -9.0280 2.00000 87 -8.7525 2.00000 88 -8.7464 2.00000 89 -8.6581 2.00000 90 -8.6246 2.00000 91 -8.4389 2.00000 92 -8.4121 2.00000 93 -8.3419 2.00000 94 -8.3383 2.00000 95 -8.2525 2.00000 96 -8.2379 2.00000 97 -8.1652 2.00000 98 -8.1480 2.00000 99 -8.1141 2.00000 100 -8.1088 2.00000 101 -8.0872 2.00000 102 -7.9851 2.00000 103 -7.9831 2.00000 104 -7.8758 2.00000 105 -7.8504 2.00000 106 -7.8051 2.00000 107 -7.7963 2.00000 108 -7.7053 2.00000 109 -7.6956 2.00000 110 -7.6665 2.00000 111 -7.6205 2.00000 112 -7.6007 2.00000 113 -7.5488 2.00000 114 -7.5153 2.00000 115 -7.4441 2.00000 116 -7.3122 2.00000 117 -7.1124 2.00000 118 -7.0005 2.00000 119 -6.9861 2.00000 120 -6.8169 2.00000 121 -6.7832 2.00000 122 -6.7511 2.00000 123 -6.6628 2.00000 124 -6.5162 2.00000 125 -6.4524 2.00000 126 -6.4115 2.00000 127 -6.4031 2.00000 128 -6.3612 2.00000 129 -6.2384 2.00000 130 -6.2199 2.00000 131 -6.1151 2.00000 132 -6.1051 2.00000 133 -5.5259 2.00000 134 -5.4380 2.00000 135 -5.3427 2.00000 136 -5.2507 2.00000 137 -5.1801 2.00000 138 -5.1578 2.00000 139 -4.9730 2.00000 140 -4.8747 2.00000 141 -4.6959 2.00000 142 -4.6909 2.00000 143 -4.5981 2.00000 144 -4.5804 2.00000 145 -4.4915 2.00000 146 -4.3510 2.00000 147 -4.2254 2.00000 148 -4.2129 2.00000 149 -4.1567 2.00000 150 -4.1401 2.00000 151 -4.0987 2.00000 152 -3.9748 2.00000 153 -3.7124 2.00000 154 -3.6675 2.00000 155 -2.7522 2.00000 156 -2.7479 2.00000 157 -2.6772 2.00000 158 -2.5857 2.00000 159 -2.4380 2.00000 160 -2.3975 2.00000 161 -0.5363 0.00000 162 -0.5043 0.00000 163 0.4417 0.00000 164 0.5568 0.00000 165 1.1318 0.00000 166 1.2051 0.00000 167 1.7638 0.00000 168 1.9455 0.00000 169 2.0933 0.00000 170 2.1580 0.00000 171 2.2637 0.00000 172 2.4259 0.00000 173 2.5584 0.00000 174 2.5831 0.00000 175 2.7873 0.00000 176 2.7983 0.00000 177 2.9037 0.00000 178 2.9740 0.00000 179 3.1049 0.00000 180 3.1437 0.00000 181 3.2367 0.00000 182 3.2429 0.00000 183 3.3901 0.00000 184 3.3948 0.00000 185 3.4497 0.00000 186 3.5658 0.00000 187 3.6037 0.00000 188 3.6828 0.00000 189 3.7221 0.00000 190 3.7498 0.00000 191 3.9584 0.00000 192 4.0225 0.00000 193 4.1590 0.00000 194 4.2156 0.00000 195 4.2874 0.00000 196 4.3923 0.00000 197 4.5451 0.00000 198 4.5464 0.00000 199 4.6803 0.00000 200 4.6969 0.00000 201 4.8112 0.00000 202 4.8186 0.00000 203 4.8544 0.00000 204 4.8920 0.00000 205 4.9744 0.00000 206 5.0515 0.00000 207 5.1111 0.00000 208 5.1622 0.00000 209 5.2577 0.00000 210 5.3615 0.00000 211 5.3915 0.00000 212 5.4567 0.00000 213 5.5354 0.00000 214 5.5429 0.00000 215 5.5750 0.00000 216 5.5759 0.00000 217 5.6644 0.00000 218 5.6966 0.00000 219 5.7381 0.00000 220 5.8055 0.00000 221 5.8094 0.00000 222 5.8922 0.00000 223 5.9238 0.00000 224 5.9856 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.972 0.001 0.009 -0.008 0.002 0.019 -0.016 0.000 0.001 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.009 -0.000 6.912 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.002 0.002 10.347 0.001 0.002 10.347 -0.001 -0.002 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.004 -0.016 -0.002 0.002 10.347 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.006 0.001 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.000 0.000 -0.005 0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.003 -0.031 0.024 0.000 0.004 -0.004 0.004 0.016 -0.009 -0.018 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.003 -0.000 0.097 0.008 0.002 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.010 -0.031 0.001 0.008 0.099 -0.011 -0.001 -0.011 0.001 -0.006 -0.003 0.001 0.013 -0.006 0.024 -0.002 0.002 -0.011 0.114 -0.000 0.001 -0.012 -0.009 -0.005 0.005 -0.013 0.005 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.004 -0.000 0.001 -0.006 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.005 0.016 -0.001 -0.000 -0.003 -0.005 -0.000 0.000 0.000 0.008 0.017 0.004 0.005 0.011 -0.009 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.018 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.005 -0.002 0.044 -0.013 0.014 -0.001 -0.010 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288209 Edisp (eV): -5.45433 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81878.46179 82351.46542-88975.37988 -384.30010 222.28272 537.25966 Hartree 86609.77969 86973.14268-81105.85092 -251.54068 86.00425 315.13630 E(xc) -1471.21547 -1470.59416 -1473.85842 -0.64103 0.61974 1.57964 Local ************************165717.22030 623.84116 -265.91441 -813.69109 n-local -841.52040 -835.27200 -859.18528 -1.89486 -2.65793 1.71041 augment 207.59797 208.09312 219.83487 0.69636 -2.87183 -2.24066 Kinetic 6078.45699 6074.89422 6268.49238 12.70328 -37.52803 -38.57962 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80357 -6.83962 -5.88817 0.12145 -0.13452 0.06953 ------------------------------------------------------------------------------------- Total 5.45676 2.01296 -1.87647 -1.01442 -0.20001 1.24418 in kB 4.71029 1.73759 -1.61978 -0.87565 -0.17265 1.07398 external pressure = 1.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.420E+01 -.246E+01 0.153E+03 -.333E+01 0.234E+01 -.154E+03 -.888E+00 0.930E-01 0.103E+01 0.225E-03 -.107E-03 0.199E-02 0.420E+01 -.246E+01 0.153E+03 -.333E+01 0.234E+01 -.154E+03 -.888E+00 0.930E-01 0.103E+01 0.225E-03 -.107E-03 0.199E-02 -.486E+01 0.162E+01 -.289E+03 0.473E+01 -.211E+01 0.288E+03 0.139E+00 0.530E+00 0.120E+01 0.137E-03 -.245E-03 -.940E-03 -.486E+01 0.162E+01 -.289E+03 0.473E+01 -.211E+01 0.288E+03 0.139E+00 0.530E+00 0.120E+01 0.137E-03 -.245E-03 -.940E-03 -.426E+01 -.242E+01 -.299E+03 0.378E+01 0.409E+01 0.293E+03 0.553E+00 -.151E+01 0.587E+01 -.801E-03 -.181E-03 0.188E-02 -.395E+01 0.485E+01 0.993E+03 0.233E+01 -.554E+01 -.997E+03 0.176E+01 0.694E+00 0.427E+01 -.136E-02 0.188E-02 0.162E-03 -.426E+01 -.242E+01 -.299E+03 0.378E+01 0.409E+01 0.293E+03 0.553E+00 -.151E+01 0.587E+01 -.801E-03 -.181E-03 0.188E-02 -.395E+01 0.485E+01 0.993E+03 0.233E+01 -.554E+01 -.997E+03 0.176E+01 0.694E+00 0.427E+01 -.136E-02 0.188E-02 0.162E-03 -.190E+03 0.123E+03 -.228E+03 0.226E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.712E+01 0.963E-03 0.208E-02 0.410E-02 0.210E+03 -.110E+03 0.123E+04 -.246E+03 0.132E+03 -.125E+04 0.358E+02 -.216E+02 0.270E+02 -.189E-02 -.827E-02 0.157E-02 -.190E+03 0.123E+03 -.228E+03 0.226E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.712E+01 0.963E-03 0.208E-02 0.410E-02 0.210E+03 -.110E+03 0.123E+04 -.246E+03 0.132E+03 -.125E+04 0.358E+02 -.216E+02 0.270E+02 -.189E-02 -.827E-02 0.157E-02 0.105E+02 -.816E+02 -.885E+03 -.115E+02 0.914E+02 0.915E+03 0.104E+01 -.981E+01 -.304E+02 -.221E-02 0.916E-03 0.457E-03 -.298E+02 0.231E+03 0.122E+04 0.357E+02 -.272E+03 -.125E+04 -.598E+01 0.411E+02 0.269E+02 0.565E-02 -.476E-02 -.404E-02 0.105E+02 -.816E+02 -.885E+03 -.115E+02 0.914E+02 0.915E+03 0.104E+01 -.981E+01 -.304E+02 -.221E-02 0.916E-03 0.457E-03 -.298E+02 0.231E+03 0.122E+04 0.357E+02 -.272E+03 -.125E+04 -.598E+01 0.411E+02 0.269E+02 0.565E-02 -.476E-02 -.404E-02 -.216E+02 -.212E+03 0.541E+01 0.260E+02 0.254E+03 -.344E+02 -.436E+01 -.419E+02 0.290E+02 -.492E-03 0.507E-02 0.480E-02 0.805E+02 0.736E+02 0.444E+03 -.893E+02 -.840E+02 -.412E+03 0.881E+01 0.103E+02 -.319E+02 0.324E-02 -.748E-02 0.738E-02 -.216E+02 -.212E+03 0.541E+01 0.260E+02 0.254E+03 -.344E+02 -.436E+01 -.419E+02 0.290E+02 -.492E-03 0.507E-02 0.480E-02 0.805E+02 0.736E+02 0.444E+03 -.893E+02 -.840E+02 -.412E+03 0.881E+01 0.103E+02 -.319E+02 0.324E-02 -.748E-02 0.738E-02 0.173E+03 0.136E+03 -.183E+03 -.208E+03 -.161E+03 0.170E+03 0.349E+02 0.251E+02 0.133E+02 0.149E-02 0.495E-02 0.111E-02 -.222E+03 -.123E+03 0.104E+04 0.255E+03 0.146E+03 -.105E+04 -.329E+02 -.228E+02 0.771E+01 -.211E-02 -.148E-03 0.100E-02 0.173E+03 0.136E+03 -.183E+03 -.208E+03 -.161E+03 0.170E+03 0.349E+02 0.251E+02 0.133E+02 0.149E-02 0.495E-02 0.111E-02 -.222E+03 -.123E+03 0.104E+04 0.255E+03 0.146E+03 -.105E+04 -.329E+02 -.228E+02 0.771E+01 -.211E-02 -.148E-03 0.100E-02 -.342E+01 -.170E+02 0.180E+03 -.125E+02 0.486E+01 -.212E+03 0.160E+02 0.120E+02 0.324E+02 -.698E-02 -.213E-02 0.866E-02 0.172E+02 0.171E+02 0.650E+03 -.175E+02 -.166E+02 -.619E+03 0.156E+00 -.452E+00 -.311E+02 0.100E-01 -.654E-02 -.109E-02 -.342E+01 -.170E+02 0.180E+03 -.125E+02 0.486E+01 -.212E+03 0.160E+02 0.120E+02 0.324E+02 -.698E-02 -.213E-02 0.866E-02 0.172E+02 0.171E+02 0.650E+03 -.175E+02 -.166E+02 -.619E+03 0.156E+00 -.452E+00 -.311E+02 0.100E-01 -.654E-02 -.109E-02 -.263E+02 0.631E+02 0.123E+03 0.539E+02 -.890E+02 -.104E+03 -.277E+02 0.259E+02 -.185E+02 -.328E-02 0.202E-02 0.104E-02 0.547E+02 -.465E+02 0.789E+03 -.818E+02 0.572E+02 -.784E+03 0.269E+02 -.107E+02 -.565E+01 0.592E-02 0.221E-02 0.118E-02 -.263E+02 0.631E+02 0.123E+03 0.539E+02 -.890E+02 -.104E+03 -.277E+02 0.259E+02 -.185E+02 -.328E-02 0.202E-02 0.104E-02 0.547E+02 -.465E+02 0.789E+03 -.818E+02 0.572E+02 -.784E+03 0.269E+02 -.107E+02 -.565E+01 0.592E-02 0.221E-02 0.118E-02 0.542E+02 -.267E+02 0.180E+03 -.772E+02 0.390E+02 -.152E+03 0.230E+02 -.123E+02 -.280E+02 -.634E-02 0.930E-03 0.721E-02 -.495E+02 -.192E+02 0.492E+03 0.365E+02 0.684E+01 -.463E+03 0.130E+02 0.124E+02 -.286E+02 0.308E-02 0.523E-02 0.596E-02 0.542E+02 -.267E+02 0.180E+03 -.772E+02 0.390E+02 -.152E+03 0.230E+02 -.123E+02 -.280E+02 -.634E-02 0.930E-03 0.721E-02 -.495E+02 -.192E+02 0.492E+03 0.365E+02 0.684E+01 -.463E+03 0.130E+02 0.124E+02 -.286E+02 0.308E-02 0.523E-02 0.596E-02 -.513E+01 -.602E+00 -.814E+03 -.122E+02 0.312E+01 0.842E+03 0.174E+02 -.251E+01 -.282E+02 -.621E-03 -.377E-02 -.132E-02 0.486E+02 -.782E+01 -.110E+04 -.674E+02 0.229E+02 0.113E+04 0.188E+02 -.151E+02 -.312E+02 -.519E-02 0.409E-04 -.670E-03 -.513E+01 -.602E+00 -.814E+03 -.122E+02 0.312E+01 0.842E+03 0.174E+02 -.251E+01 -.282E+02 -.621E-03 -.377E-02 -.132E-02 0.486E+02 -.782E+01 -.110E+04 -.674E+02 0.229E+02 0.113E+04 0.188E+02 -.151E+02 -.312E+02 -.519E-02 0.409E-04 -.670E-03 -.226E+01 -.282E+01 -.737E+03 0.200E+02 0.584E+01 0.764E+03 -.178E+02 -.299E+01 -.270E+02 0.174E-03 0.992E-03 -.261E-02 -.362E+02 0.912E+01 -.110E+04 0.554E+02 0.118E+02 0.113E+04 -.193E+02 -.208E+02 -.249E+02 0.230E-04 -.215E-02 -.871E-02 -.226E+01 -.282E+01 -.737E+03 0.200E+02 0.584E+01 0.764E+03 -.178E+02 -.299E+01 -.270E+02 0.174E-03 0.992E-03 -.261E-02 -.362E+02 0.912E+01 -.110E+04 0.554E+02 0.118E+02 0.113E+04 -.193E+02 -.208E+02 -.249E+02 0.230E-04 -.215E-02 -.871E-02 -.560E+02 -.269E+01 -.114E+04 0.952E+02 -.852E+01 0.113E+04 -.393E+02 0.113E+02 0.116E+02 0.517E-02 -.396E-02 -.690E-03 0.643E+01 -.796E+01 -.409E+03 -.500E+01 0.214E+02 0.436E+03 -.138E+01 -.135E+02 -.263E+02 -.259E-02 0.390E-02 -.176E-02 -.560E+02 -.269E+01 -.114E+04 0.952E+02 -.852E+01 0.113E+04 -.393E+02 0.113E+02 0.116E+02 0.517E-02 -.396E-02 -.690E-03 0.643E+01 -.796E+01 -.409E+03 -.500E+01 0.214E+02 0.436E+03 -.138E+01 -.135E+02 -.263E+02 -.259E-02 0.390E-02 -.176E-02 0.681E+01 -.634E+02 -.166E+02 -.843E+01 0.707E+02 0.207E+02 0.163E+01 -.724E+01 -.407E+01 -.241E-04 -.309E-03 0.914E-03 -.501E+01 0.258E+02 0.174E+03 0.748E+01 -.303E+02 -.179E+03 -.240E+01 0.448E+01 0.435E+01 0.772E-04 0.207E-03 0.542E-03 0.681E+01 -.634E+02 -.166E+02 -.843E+01 0.707E+02 0.207E+02 0.163E+01 -.724E+01 -.407E+01 -.241E-04 -.309E-03 0.914E-03 -.501E+01 0.258E+02 0.174E+03 0.748E+01 -.303E+02 -.179E+03 -.240E+01 0.448E+01 0.435E+01 0.772E-04 0.207E-03 0.542E-03 -.476E+02 0.230E+02 -.116E+02 0.536E+02 -.270E+02 0.153E+02 -.606E+01 0.397E+01 -.371E+01 -.218E-03 -.207E-04 0.111E-02 0.206E+02 -.108E+02 0.173E+03 -.241E+02 0.141E+02 -.178E+03 0.347E+01 -.334E+01 0.417E+01 0.274E-03 -.153E-03 -.234E-05 -.476E+02 0.230E+02 -.116E+02 0.536E+02 -.270E+02 0.153E+02 -.606E+01 0.397E+01 -.371E+01 -.218E-03 -.207E-04 0.111E-02 0.206E+02 -.108E+02 0.173E+03 -.241E+02 0.141E+02 -.178E+03 0.347E+01 -.334E+01 0.417E+01 0.274E-03 -.153E-03 -.234E-05 0.557E+02 0.289E+02 0.883E+02 -.614E+02 -.310E+02 -.938E+02 0.574E+01 0.208E+01 0.541E+01 0.908E-05 0.154E-03 0.113E-02 -.350E+02 -.224E+02 0.107E+03 0.415E+02 0.263E+02 -.106E+03 -.632E+01 -.385E+01 -.127E+01 -.181E-03 -.491E-04 0.500E-03 0.557E+02 0.289E+02 0.883E+02 -.614E+02 -.310E+02 -.938E+02 0.574E+01 0.208E+01 0.541E+01 0.908E-05 0.154E-03 0.113E-02 -.350E+02 -.224E+02 0.107E+03 0.415E+02 0.263E+02 -.106E+03 -.632E+01 -.385E+01 -.127E+01 -.181E-03 -.491E-04 0.500E-03 0.152E+02 -.625E+02 -.696E+00 -.169E+02 0.705E+02 0.263E+01 0.171E+01 -.787E+01 -.188E+01 -.204E-03 0.823E-04 0.946E-03 -.130E+02 0.312E+02 0.194E+03 0.141E+02 -.373E+02 -.198E+03 -.115E+01 0.610E+01 0.442E+01 0.671E-04 0.174E-03 0.135E-03 0.152E+02 -.625E+02 -.696E+00 -.169E+02 0.705E+02 0.263E+01 0.171E+01 -.787E+01 -.188E+01 -.204E-03 0.823E-04 0.946E-03 -.130E+02 0.312E+02 0.194E+03 0.141E+02 -.373E+02 -.198E+03 -.115E+01 0.610E+01 0.442E+01 0.671E-04 0.174E-03 0.135E-03 -.727E+02 -.115E+02 0.638E+02 0.805E+02 0.120E+02 -.659E+02 -.775E+01 -.563E+00 0.207E+01 0.106E-04 0.179E-03 0.113E-02 0.294E+01 -.619E+01 0.156E+03 -.640E+01 0.674E+01 -.161E+03 0.345E+01 -.533E+00 0.466E+01 0.900E-04 0.150E-03 0.571E-03 -.727E+02 -.115E+02 0.638E+02 0.805E+02 0.120E+02 -.659E+02 -.775E+01 -.563E+00 0.207E+01 0.106E-04 0.179E-03 0.113E-02 0.294E+01 -.619E+01 0.156E+03 -.640E+01 0.674E+01 -.161E+03 0.345E+01 -.533E+00 0.466E+01 0.900E-04 0.150E-03 0.571E-03 0.269E+02 0.261E+02 0.791E+02 -.289E+02 -.302E+02 -.828E+02 0.205E+01 0.407E+01 0.369E+01 -.334E-03 0.130E-03 0.123E-02 -.596E+02 -.328E+02 0.115E+03 0.665E+02 0.365E+02 -.117E+03 -.683E+01 -.370E+01 0.200E+01 -.445E-05 -.934E-04 0.970E-03 0.269E+02 0.261E+02 0.791E+02 -.289E+02 -.302E+02 -.828E+02 0.205E+01 0.407E+01 0.369E+01 -.334E-03 0.130E-03 0.123E-02 -.596E+02 -.328E+02 0.115E+03 0.665E+02 0.365E+02 -.117E+03 -.683E+01 -.370E+01 0.200E+01 -.445E-05 -.934E-04 0.970E-03 0.343E+00 -.195E+02 -.518E+02 -.130E+01 0.237E+02 0.463E+02 0.975E+00 -.423E+01 0.542E+01 0.506E-04 0.270E-04 -.182E-03 0.228E+02 0.590E+02 -.136E+03 -.236E+02 -.658E+02 0.133E+03 0.753E+00 0.684E+01 0.329E+01 -.341E-03 0.122E-03 -.525E-03 0.343E+00 -.195E+02 -.518E+02 -.130E+01 0.237E+02 0.463E+02 0.975E+00 -.423E+01 0.542E+01 0.506E-04 0.270E-04 -.182E-03 0.228E+02 0.590E+02 -.136E+03 -.236E+02 -.658E+02 0.133E+03 0.753E+00 0.684E+01 0.329E+01 -.341E-03 0.122E-03 -.525E-03 -.487E+02 0.161E+02 -.112E+03 0.548E+02 -.203E+02 0.110E+03 -.606E+01 0.415E+01 0.149E+01 0.201E-04 -.797E-04 -.257E-03 -.454E+02 -.202E+02 -.148E+03 0.515E+02 0.226E+02 0.145E+03 -.610E+01 -.239E+01 0.314E+01 -.338E-04 0.196E-03 -.608E-03 -.487E+02 0.161E+02 -.112E+03 0.548E+02 -.203E+02 0.110E+03 -.606E+01 0.415E+01 0.149E+01 0.201E-04 -.797E-04 -.257E-03 -.454E+02 -.202E+02 -.148E+03 0.515E+02 0.226E+02 0.145E+03 -.610E+01 -.239E+01 0.314E+01 -.338E-04 0.196E-03 -.608E-03 0.491E+02 0.150E+02 -.103E+03 -.554E+02 -.191E+02 0.101E+03 0.629E+01 0.414E+01 0.131E+01 -.174E-03 -.293E-04 -.314E-03 0.477E+02 -.136E+02 -.146E+03 -.538E+02 0.155E+02 0.143E+03 0.616E+01 -.183E+01 0.347E+01 0.137E-03 -.938E-04 -.775E-03 0.491E+02 0.150E+02 -.103E+03 -.554E+02 -.191E+02 0.101E+03 0.629E+01 0.414E+01 0.131E+01 -.174E-03 -.293E-04 -.314E-03 0.477E+02 -.136E+02 -.146E+03 -.538E+02 0.155E+02 0.143E+03 0.616E+01 -.183E+01 0.347E+01 0.137E-03 -.938E-04 -.775E-03 -.333E+01 -.151E+02 -.363E+02 0.457E+01 0.191E+02 0.307E+02 -.123E+01 -.389E+01 0.559E+01 -.564E-04 0.164E-04 0.251E-04 -.160E+02 0.697E+02 -.167E+03 0.164E+02 -.774E+02 0.166E+03 -.445E+00 0.774E+01 0.134E+01 0.167E-03 0.109E-03 -.739E-03 -.333E+01 -.151E+02 -.363E+02 0.457E+01 0.191E+02 0.307E+02 -.123E+01 -.389E+01 0.559E+01 -.564E-04 0.164E-04 0.251E-04 -.160E+02 0.697E+02 -.167E+03 0.164E+02 -.774E+02 0.166E+03 -.445E+00 0.774E+01 0.134E+01 0.167E-03 0.109E-03 -.739E-03 0.268E+02 -.719E+02 -.186E+03 -.298E+02 0.791E+02 0.186E+03 0.308E+01 -.746E+01 0.861E+00 0.369E-04 0.255E-03 -.464E-03 0.401E+02 0.112E+02 -.162E+01 -.468E+02 -.128E+02 -.271E+01 0.667E+01 0.156E+01 0.428E+01 0.151E-03 0.460E-04 0.475E-03 0.268E+02 -.719E+02 -.186E+03 -.298E+02 0.791E+02 0.186E+03 0.308E+01 -.746E+01 0.861E+00 0.369E-04 0.255E-03 -.464E-03 0.401E+02 0.112E+02 -.162E+01 -.468E+02 -.128E+02 -.271E+01 0.667E+01 0.156E+01 0.428E+01 0.151E-03 0.460E-04 0.475E-03 0.520E+02 0.395E+02 -.239E+03 -.571E+02 -.439E+02 0.244E+03 0.520E+01 0.442E+01 -.482E+01 0.795E-04 -.239E-03 -.133E-03 -.328E+02 0.174E+02 -.790E+01 0.390E+02 -.197E+02 0.389E+01 -.629E+01 0.235E+01 0.399E+01 -.493E-04 0.110E-03 0.204E-03 0.520E+02 0.395E+02 -.239E+03 -.571E+02 -.439E+02 0.244E+03 0.520E+01 0.442E+01 -.482E+01 0.795E-04 -.239E-03 -.133E-03 -.328E+02 0.174E+02 -.790E+01 0.390E+02 -.197E+02 0.389E+01 -.629E+01 0.235E+01 0.399E+01 -.493E-04 0.110E-03 0.204E-03 ----------------------------------------------------------------------------------------------- -.182E+02 0.172E+02 0.190E+03 -.107E-12 -.639E-12 0.474E-12 0.182E+02 -.172E+02 -.190E+03 0.355E-02 -.173E-01 0.651E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02437 -0.18277 15.16647 -0.004270 -0.019724 -0.062527 3.58087 4.76753 15.16647 -0.004270 -0.019724 -0.062527 6.73372 9.18759 21.21855 -0.014787 0.029409 0.032635 3.12848 4.23729 21.21855 -0.014787 0.029409 0.032635 3.16246 8.17526 19.00620 0.082185 0.142452 -0.079475 4.13867 1.33864 12.86656 0.139510 0.004364 -0.041158 6.76770 3.22496 19.00620 0.082185 0.142452 -0.079475 0.53344 6.28893 12.86656 0.139510 0.004364 -0.041158 0.79407 2.40407 18.89753 -0.012211 0.012371 0.005576 6.64799 7.03376 12.24055 0.044781 -0.063854 0.056971 4.39931 7.35437 18.89753 -0.012211 0.012371 0.005576 3.04276 2.08346 12.24055 0.044781 -0.063854 0.056971 3.10328 8.66312 20.50306 0.019432 0.009980 0.014189 4.41021 0.03447 12.24387 -0.071187 0.219224 0.095478 6.70852 3.71283 20.50306 0.019432 0.009980 0.014189 0.80497 4.98477 12.24387 -0.071187 0.219224 0.095478 3.19693 9.37165 18.19182 0.001644 -0.047129 0.080527 3.74483 1.04611 14.34902 0.046130 0.016915 -0.131050 6.80216 4.42136 18.19182 0.001644 -0.047129 0.080527 0.13959 5.99641 14.34902 0.046130 0.016915 -0.131050 1.98198 7.31935 18.77275 -0.117799 -0.099892 -0.013874 5.38337 2.19161 12.91025 -0.159266 -0.089396 0.000980 5.58721 2.36905 18.77275 -0.117799 -0.099892 -0.013874 1.77813 7.14190 12.91025 -0.159266 -0.089396 0.000980 1.24613 0.60441 16.64631 0.044866 -0.071677 0.049996 5.76046 8.67668 14.05079 -0.038424 0.029345 0.010356 4.85137 5.55471 16.64631 0.044866 -0.071677 0.049996 2.15522 3.72638 14.05079 -0.038424 0.029345 0.010356 1.89708 4.94770 16.48307 -0.014380 -0.010818 -0.015383 5.07246 4.66521 13.85913 -0.183725 -0.076386 0.045795 5.50232 -0.00259 16.48307 -0.014380 -0.010818 -0.015383 1.46722 9.61550 13.85913 -0.183725 -0.076386 0.045795 0.70113 7.84342 16.00440 0.020276 -0.006444 -0.006495 6.96216 1.91328 14.85050 0.005044 0.012331 -0.005625 4.30637 2.89313 16.00440 0.020276 -0.006444 -0.006495 3.35693 6.86358 14.85050 0.005044 0.012331 -0.005625 1.10899 0.59309 20.78047 0.058648 -0.002111 -0.007524 1.00892 7.81559 21.92216 0.006728 -0.050904 -0.020104 4.71422 5.54338 20.78047 0.058648 -0.002111 -0.007524 4.61416 2.86530 21.92216 0.006728 -0.050904 -0.020104 1.54959 5.49760 20.55159 -0.031670 0.027386 0.006492 1.61756 3.00918 22.00123 -0.045525 0.029218 -0.041834 5.15482 0.54731 20.55159 -0.031670 0.027386 0.006492 5.22280 7.95948 22.00123 -0.045525 0.029218 -0.041834 2.87164 5.35726 23.05118 -0.141422 0.136960 0.036555 3.21788 3.41154 19.39086 0.063075 -0.012744 -0.056739 6.47688 0.40696 23.05118 -0.141422 0.136960 0.036555 6.82312 8.36184 19.39086 0.063075 -0.012744 -0.056739 1.07474 1.42862 17.12838 -0.007312 0.070745 0.007650 6.13514 7.99989 13.39236 0.069770 -0.056903 -0.031685 4.67998 6.37892 17.12838 -0.007312 0.070745 0.007650 2.52990 3.04960 13.39236 0.069770 -0.056903 -0.031685 1.97278 0.14211 17.11267 -0.043643 0.030007 -0.001591 5.20832 9.22269 13.38221 0.026802 -0.088043 0.033139 5.57801 5.09240 17.11267 -0.043643 0.030007 -0.001591 1.60309 4.27239 13.38221 0.026802 -0.088043 0.033139 1.19552 4.71313 15.83406 -0.005289 0.051886 -0.043447 5.91885 5.15997 14.01971 0.112061 0.007349 -0.014028 4.80076 9.66343 15.83406 -0.005289 0.051886 -0.043447 2.31361 0.20967 14.01971 0.112061 0.007349 -0.014028 1.68448 5.87865 16.69413 0.009981 0.046524 0.031943 5.24124 3.86522 13.29293 -0.005410 0.030414 0.025945 5.28971 0.92836 16.69413 0.009981 0.046524 0.031943 1.63600 8.81551 13.29293 -0.005410 0.030414 0.025945 1.64825 7.90750 15.74629 -0.034891 -0.030780 -0.016011 6.34978 2.01360 14.01923 -0.024976 0.009242 -0.017097 5.25348 2.95720 15.74629 -0.034891 -0.030780 -0.016011 2.74455 6.96389 14.01923 -0.024976 0.009242 -0.017097 0.37158 7.12055 15.33432 0.009006 -0.019684 -0.017016 0.58808 2.36627 14.59476 0.013870 0.011270 -0.002159 3.97681 2.17026 15.33432 0.009006 -0.019684 -0.017016 4.19331 7.31656 14.59476 0.013870 0.011270 -0.002159 0.97437 1.20670 19.98670 0.007429 -0.005203 -0.033620 0.91749 6.92773 21.48184 0.013230 0.043572 0.032448 4.57961 6.15699 19.98670 0.007429 -0.005203 -0.033620 4.52272 1.97744 21.48184 0.013230 0.043572 0.032448 1.91193 0.04141 20.56894 -0.029468 0.015563 -0.018548 1.84697 8.13697 21.47393 -0.006852 -0.015927 0.029594 5.51717 4.99171 20.56894 -0.029468 0.015563 -0.018548 5.45220 3.18667 21.47393 -0.006852 -0.015927 0.029594 0.73665 4.95891 20.36906 0.007165 0.002723 0.011229 0.77555 3.24945 21.51320 0.066313 -0.002368 0.050901 4.34189 0.00861 20.36906 0.007165 0.002723 0.011229 4.38078 8.19975 21.51320 0.066313 -0.002368 0.050901 1.72128 6.06841 19.73344 0.015123 0.012374 -0.000815 1.66924 2.03860 21.82023 -0.013625 0.013274 -0.000987 5.32651 1.11811 19.73344 0.015123 0.012374 -0.000815 5.27447 6.98889 21.82023 -0.013625 0.013274 -0.000987 2.47703 6.25293 22.95362 0.099209 -0.264113 0.022091 2.41136 3.21525 18.86403 -0.031415 -0.015169 -0.014274 6.08227 1.30263 22.95362 0.099209 -0.264113 0.022091 6.01660 8.16555 18.86403 -0.031415 -0.015169 -0.014274 -1.35997 -0.08855 23.61212 0.094770 0.009086 0.005366 0.40773 8.05920 18.88399 -0.039500 0.025285 0.007212 2.24527 4.86174 23.61212 0.094770 0.009086 0.005366 4.01297 3.10891 18.88399 -0.039500 0.025285 0.007212 ----------------------------------------------------------------------------------- total drift: -0.001321 0.004193 -0.002914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0512834014 eV energy without entropy= -505.0512834014 energy(sigma->0) = -505.05128340 d Force = 0.5048718E-02[-0.939E-03, 0.110E-01] d Energy = 0.5224971E-02-0.176E-03 d Force = 0.1585413E+02[ 0.160E+02, 0.157E+02] d Ewald = 0.1585444E+02-0.310E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 490( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2251947E-02 (-0.1093180E+00) number of electron 320.0000004 magnetization augmentation part 24.2854991 magnetization free energy = -0.499599204171E+03 energy without entropy= -0.499599204171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 490( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2180677E-02 (-0.2409375E-02) number of electron 320.0000004 magnetization augmentation part 24.2843339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.499601384849E+03 energy without entropy= -0.499601384849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 490( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1423022E-03 (-0.4518830E-04) number of electron 320.0000004 magnetization augmentation part 24.2845967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 0.9781 1.7613 free energy = -0.499601242546E+03 energy without entropy= -0.499601242546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 490( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2287508E-04 (-0.3435241E-04) number of electron 320.0000004 magnetization augmentation part 24.2850551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.2407 0.9942 0.9942 free energy = -0.499601219671E+03 energy without entropy= -0.499601219671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 490( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2257992E-05 (-0.5945688E-05) number of electron 320.0000004 magnetization augmentation part 24.2850551 magnetization free energy = -0.499601221929E+03 energy without entropy= -0.499601221929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6233 2 -41.6233 3 -44.7005 4 -44.7005 5-100.1091 6 -96.4954 7-100.1091 8 -96.4954 9 -79.8602 10 -75.9965 11 -79.8602 12 -75.9965 13 -80.2325 14 -76.0118 15 -80.2325 16 -76.0118 17 -79.4388 18 -76.4587 19 -79.4388 20 -76.4587 21 -79.8176 22 -76.3190 23 -79.8176 24 -76.3190 25 -78.5358 26 -76.8841 27 -78.5358 28 -76.8841 29 -78.4775 30 -76.8483 31 -78.4775 32 -76.8483 33 -77.6470 34 -77.4096 35 -77.6470 36 -77.4096 37 -80.7910 38 -80.7296 39 -80.7910 40 -80.7296 41 -80.7302 42 -80.6892 43 -80.7302 44 -80.6892 45 -81.3523 46 -79.9635 47 -81.3523 48 -79.9635 49 -42.5439 50 -39.8465 51 -42.5439 52 -39.8465 53 -42.2516 54 -39.7360 55 -42.2516 56 -39.7360 57 -41.9608 58 -40.1889 59 -41.9608 60 -40.1889 61 -42.2604 62 -40.1441 63 -42.2604 64 -40.1441 65 -41.6004 66 -39.9342 67 -41.6004 68 -39.9342 69 -40.1958 70 -41.1017 71 -40.1958 72 -41.1017 73 -43.6963 74 -44.2211 75 -43.6963 76 -44.2211 77 -44.1861 78 -44.0615 79 -44.1861 80 -44.0615 81 -44.2096 82 -44.0153 83 -44.2096 84 -44.0153 85 -43.5735 86 -44.2326 87 -43.5735 88 -44.2326 89 -45.0422 90 -43.3983 91 -45.0422 92 -43.3983 93 -45.1623 94 -43.2583 95 -45.1623 96 -43.2583 E-fermi : -2.0994 XC(G=0): -4.2213 alpha+bet : -3.1374 Fermi energy: -2.0994445243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5780 2.00000 2 -28.5595 2.00000 3 -26.0726 2.00000 4 -26.0427 2.00000 5 -25.7169 2.00000 6 -25.6408 2.00000 7 -25.5445 2.00000 8 -25.4867 2.00000 9 -25.4719 2.00000 10 -25.2414 2.00000 11 -25.1290 2.00000 12 -25.0810 2.00000 13 -24.9200 2.00000 14 -24.8943 2.00000 15 -24.6710 2.00000 16 -24.6637 2.00000 17 -24.4432 2.00000 18 -24.4134 2.00000 19 -24.3879 2.00000 20 -24.3677 2.00000 21 -24.1737 2.00000 22 -24.0856 2.00000 23 -23.3171 2.00000 24 -23.2865 2.00000 25 -23.1985 2.00000 26 -23.1925 2.00000 27 -22.3304 2.00000 28 -22.3184 2.00000 29 -21.9837 2.00000 30 -21.9822 2.00000 31 -21.6678 2.00000 32 -21.5531 2.00000 33 -21.4654 2.00000 34 -21.4391 2.00000 35 -20.8881 2.00000 36 -20.6924 2.00000 37 -20.6729 2.00000 38 -20.6028 2.00000 39 -20.5053 2.00000 40 -20.4502 2.00000 41 -14.8604 2.00000 42 -14.5028 2.00000 43 -13.9516 2.00000 44 -13.8325 2.00000 45 -13.7705 2.00000 46 -13.7526 2.00000 47 -13.5419 2.00000 48 -13.2297 2.00000 49 -12.9581 2.00000 50 -12.8801 2.00000 51 -12.8616 2.00000 52 -12.8365 2.00000 53 -12.6503 2.00000 54 -12.6299 2.00000 55 -12.0063 2.00000 56 -11.8861 2.00000 57 -11.8098 2.00000 58 -11.7001 2.00000 59 -11.6748 2.00000 60 -11.2520 2.00000 61 -11.2013 2.00000 62 -11.1272 2.00000 63 -11.1127 2.00000 64 -11.0225 2.00000 65 -10.8956 2.00000 66 -10.8599 2.00000 67 -10.7382 2.00000 68 -10.7084 2.00000 69 -10.5474 2.00000 70 -10.5455 2.00000 71 -10.3957 2.00000 72 -10.3487 2.00000 73 -10.2672 2.00000 74 -10.2437 2.00000 75 -10.2052 2.00000 76 -10.0242 2.00000 77 -9.9791 2.00000 78 -9.8723 2.00000 79 -9.8195 2.00000 80 -9.8185 2.00000 81 -9.7800 2.00000 82 -9.6899 2.00000 83 -9.5279 2.00000 84 -9.4355 2.00000 85 -9.0505 2.00000 86 -9.0133 2.00000 87 -8.8602 2.00000 88 -8.6732 2.00000 89 -8.5802 2.00000 90 -8.5435 2.00000 91 -8.4893 2.00000 92 -8.4586 2.00000 93 -8.3891 2.00000 94 -8.3723 2.00000 95 -8.3346 2.00000 96 -8.2408 2.00000 97 -8.2396 2.00000 98 -8.1323 2.00000 99 -8.0269 2.00000 100 -8.0095 2.00000 101 -8.0025 2.00000 102 -7.9614 2.00000 103 -7.9374 2.00000 104 -7.8851 2.00000 105 -7.8608 2.00000 106 -7.8568 2.00000 107 -7.7840 2.00000 108 -7.7794 2.00000 109 -7.7267 2.00000 110 -7.6875 2.00000 111 -7.5848 2.00000 112 -7.5747 2.00000 113 -7.5372 2.00000 114 -7.4844 2.00000 115 -7.4274 2.00000 116 -7.2382 2.00000 117 -7.1192 2.00000 118 -6.9659 2.00000 119 -6.9483 2.00000 120 -6.7813 2.00000 121 -6.7734 2.00000 122 -6.7511 2.00000 123 -6.6884 2.00000 124 -6.6727 2.00000 125 -6.4829 2.00000 126 -6.4352 2.00000 127 -6.3140 2.00000 128 -6.2828 2.00000 129 -6.2230 2.00000 130 -6.2163 2.00000 131 -6.0726 2.00000 132 -6.0207 2.00000 133 -5.4713 2.00000 134 -5.4259 2.00000 135 -5.3396 2.00000 136 -5.2853 2.00000 137 -5.2499 2.00000 138 -5.1564 2.00000 139 -5.0378 2.00000 140 -4.8139 2.00000 141 -4.7328 2.00000 142 -4.6725 2.00000 143 -4.5505 2.00000 144 -4.5379 2.00000 145 -4.3880 2.00000 146 -4.3669 2.00000 147 -4.2293 2.00000 148 -4.2182 2.00000 149 -4.1950 2.00000 150 -4.1235 2.00000 151 -4.0736 2.00000 152 -4.0470 2.00000 153 -3.7368 2.00000 154 -3.6564 2.00000 155 -2.7632 2.00000 156 -2.7430 2.00000 157 -2.6859 2.00000 158 -2.5830 2.00000 159 -2.4189 2.00000 160 -2.4081 2.00000 161 -1.3004 0.00000 162 0.0694 0.00000 163 0.2224 0.00000 164 0.6328 0.00000 165 1.1794 0.00000 166 1.4494 0.00000 167 1.9041 0.00000 168 1.9385 0.00000 169 2.0128 0.00000 170 2.1149 0.00000 171 2.1681 0.00000 172 2.3568 0.00000 173 2.4948 0.00000 174 2.5335 0.00000 175 2.6643 0.00000 176 2.8199 0.00000 177 2.8939 0.00000 178 2.9185 0.00000 179 3.0012 0.00000 180 3.1016 0.00000 181 3.1350 0.00000 182 3.2209 0.00000 183 3.3061 0.00000 184 3.3798 0.00000 185 3.4475 0.00000 186 3.6034 0.00000 187 3.6330 0.00000 188 3.7693 0.00000 189 3.8509 0.00000 190 3.9296 0.00000 191 3.9434 0.00000 192 4.0410 0.00000 193 4.0884 0.00000 194 4.1458 0.00000 195 4.2056 0.00000 196 4.3053 0.00000 197 4.3110 0.00000 198 4.4571 0.00000 199 4.4790 0.00000 200 4.6074 0.00000 201 4.8686 0.00000 202 4.9410 0.00000 203 5.0876 0.00000 204 5.1106 0.00000 205 5.1562 0.00000 206 5.1858 0.00000 207 5.2526 0.00000 208 5.3203 0.00000 209 5.3574 0.00000 210 5.3866 0.00000 211 5.4333 0.00000 212 5.4907 0.00000 213 5.5177 0.00000 214 5.5248 0.00000 215 5.6104 0.00000 216 5.6456 0.00000 217 5.6705 0.00000 218 5.7553 0.00000 219 5.7633 0.00000 220 5.7886 0.00000 221 5.8013 0.00000 222 5.8991 0.00000 223 6.0075 0.00000 224 6.0590 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5713 2.00000 2 -28.5620 2.00000 3 -26.0632 2.00000 4 -26.0481 2.00000 5 -25.7071 2.00000 6 -25.6727 2.00000 7 -25.5221 2.00000 8 -25.4876 2.00000 9 -25.4340 2.00000 10 -25.3134 2.00000 11 -25.1227 2.00000 12 -25.0994 2.00000 13 -24.9129 2.00000 14 -24.9001 2.00000 15 -24.7256 2.00000 16 -24.7133 2.00000 17 -24.4729 2.00000 18 -24.4565 2.00000 19 -24.2746 2.00000 20 -24.2572 2.00000 21 -24.1542 2.00000 22 -24.0929 2.00000 23 -23.3105 2.00000 24 -23.2951 2.00000 25 -23.1970 2.00000 26 -23.1941 2.00000 27 -22.3249 2.00000 28 -22.3191 2.00000 29 -22.0068 2.00000 30 -22.0042 2.00000 31 -21.6294 2.00000 32 -21.5347 2.00000 33 -21.4960 2.00000 34 -21.4349 2.00000 35 -20.8236 2.00000 36 -20.7244 2.00000 37 -20.6602 2.00000 38 -20.6257 2.00000 39 -20.4973 2.00000 40 -20.4715 2.00000 41 -14.8313 2.00000 42 -14.6677 2.00000 43 -13.9473 2.00000 44 -13.8780 2.00000 45 -13.7738 2.00000 46 -13.7603 2.00000 47 -13.4093 2.00000 48 -13.2879 2.00000 49 -13.1269 2.00000 50 -13.1256 2.00000 51 -12.8352 2.00000 52 -12.8173 2.00000 53 -12.5803 2.00000 54 -12.5202 2.00000 55 -11.9468 2.00000 56 -11.9349 2.00000 57 -11.6235 2.00000 58 -11.5655 2.00000 59 -11.5576 2.00000 60 -11.3071 2.00000 61 -11.1702 2.00000 62 -11.1300 2.00000 63 -11.1279 2.00000 64 -11.0644 2.00000 65 -10.8860 2.00000 66 -10.8386 2.00000 67 -10.7731 2.00000 68 -10.7016 2.00000 69 -10.4902 2.00000 70 -10.4868 2.00000 71 -10.3228 2.00000 72 -10.2795 2.00000 73 -10.2400 2.00000 74 -10.2053 2.00000 75 -10.1628 2.00000 76 -10.1191 2.00000 77 -10.0375 2.00000 78 -9.9601 2.00000 79 -9.8317 2.00000 80 -9.7607 2.00000 81 -9.7578 2.00000 82 -9.6561 2.00000 83 -9.4920 2.00000 84 -9.4735 2.00000 85 -9.0882 2.00000 86 -9.0582 2.00000 87 -8.8236 2.00000 88 -8.7116 2.00000 89 -8.6383 2.00000 90 -8.5810 2.00000 91 -8.4659 2.00000 92 -8.3775 2.00000 93 -8.3591 2.00000 94 -8.3266 2.00000 95 -8.2801 2.00000 96 -8.2383 2.00000 97 -8.1673 2.00000 98 -8.1298 2.00000 99 -8.1175 2.00000 100 -8.0670 2.00000 101 -8.0438 2.00000 102 -8.0015 2.00000 103 -7.9926 2.00000 104 -7.9709 2.00000 105 -7.8895 2.00000 106 -7.8116 2.00000 107 -7.7956 2.00000 108 -7.7180 2.00000 109 -7.6903 2.00000 110 -7.6609 2.00000 111 -7.5990 2.00000 112 -7.5849 2.00000 113 -7.5439 2.00000 114 -7.5365 2.00000 115 -7.4609 2.00000 116 -7.4496 2.00000 117 -7.0518 2.00000 118 -7.0153 2.00000 119 -6.8597 2.00000 120 -6.8046 2.00000 121 -6.7756 2.00000 122 -6.7532 2.00000 123 -6.6131 2.00000 124 -6.5973 2.00000 125 -6.4738 2.00000 126 -6.4411 2.00000 127 -6.3788 2.00000 128 -6.3117 2.00000 129 -6.2448 2.00000 130 -6.2223 2.00000 131 -6.1293 2.00000 132 -6.1070 2.00000 133 -5.4940 2.00000 134 -5.4610 2.00000 135 -5.3410 2.00000 136 -5.2679 2.00000 137 -5.1964 2.00000 138 -5.1466 2.00000 139 -4.9626 2.00000 140 -4.8561 2.00000 141 -4.7289 2.00000 142 -4.7145 2.00000 143 -4.5670 2.00000 144 -4.5666 2.00000 145 -4.4222 2.00000 146 -4.4089 2.00000 147 -4.2583 2.00000 148 -4.2466 2.00000 149 -4.1731 2.00000 150 -4.1121 2.00000 151 -4.0255 2.00000 152 -4.0128 2.00000 153 -3.7100 2.00000 154 -3.6670 2.00000 155 -2.7540 2.00000 156 -2.7459 2.00000 157 -2.6585 2.00000 158 -2.6065 2.00000 159 -2.4220 2.00000 160 -2.4151 2.00000 161 -0.9061 0.00000 162 -0.0869 0.00000 163 0.5575 0.00000 164 0.6907 0.00000 165 0.9536 0.00000 166 1.4371 0.00000 167 1.6418 0.00000 168 1.7559 0.00000 169 1.9384 0.00000 170 2.1616 0.00000 171 2.2599 0.00000 172 2.4140 0.00000 173 2.5551 0.00000 174 2.5990 0.00000 175 2.6390 0.00000 176 2.7275 0.00000 177 2.8876 0.00000 178 3.0002 0.00000 179 3.0657 0.00000 180 3.1265 0.00000 181 3.1695 0.00000 182 3.2083 0.00000 183 3.3828 0.00000 184 3.4242 0.00000 185 3.4464 0.00000 186 3.5827 0.00000 187 3.5964 0.00000 188 3.6463 0.00000 189 3.7689 0.00000 190 3.8866 0.00000 191 4.0741 0.00000 192 4.1114 0.00000 193 4.2376 0.00000 194 4.2847 0.00000 195 4.3321 0.00000 196 4.4488 0.00000 197 4.4500 0.00000 198 4.5062 0.00000 199 4.5944 0.00000 200 4.6790 0.00000 201 4.6878 0.00000 202 4.8437 0.00000 203 4.9190 0.00000 204 4.9841 0.00000 205 5.0181 0.00000 206 5.1488 0.00000 207 5.1918 0.00000 208 5.2287 0.00000 209 5.2783 0.00000 210 5.2961 0.00000 211 5.3264 0.00000 212 5.3754 0.00000 213 5.5238 0.00000 214 5.6001 0.00000 215 5.6455 0.00000 216 5.6576 0.00000 217 5.7265 0.00000 218 5.7749 0.00000 219 5.7894 0.00000 220 5.8406 0.00000 221 5.9006 0.00000 222 5.9109 0.00000 223 5.9816 0.00000 224 6.0412 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5688 2.00000 2 -28.5688 2.00000 3 -26.0565 2.00000 4 -26.0565 2.00000 5 -25.6790 2.00000 6 -25.6790 2.00000 7 -25.5688 2.00000 8 -25.5688 2.00000 9 -25.2725 2.00000 10 -25.2725 2.00000 11 -25.1423 2.00000 12 -25.1423 2.00000 13 -24.9073 2.00000 14 -24.9073 2.00000 15 -24.6659 2.00000 16 -24.6659 2.00000 17 -24.4265 2.00000 18 -24.4265 2.00000 19 -24.3780 2.00000 20 -24.3780 2.00000 21 -24.1270 2.00000 22 -24.1270 2.00000 23 -23.3023 2.00000 24 -23.3023 2.00000 25 -23.1955 2.00000 26 -23.1955 2.00000 27 -22.3241 2.00000 28 -22.3241 2.00000 29 -21.9830 2.00000 30 -21.9830 2.00000 31 -21.5789 2.00000 32 -21.5789 2.00000 33 -21.4996 2.00000 34 -21.4996 2.00000 35 -20.7751 2.00000 36 -20.7751 2.00000 37 -20.6355 2.00000 38 -20.6355 2.00000 39 -20.4795 2.00000 40 -20.4795 2.00000 41 -14.7275 2.00000 42 -14.7275 2.00000 43 -13.8215 2.00000 44 -13.8215 2.00000 45 -13.6777 2.00000 46 -13.6777 2.00000 47 -13.5096 2.00000 48 -13.5096 2.00000 49 -12.9278 2.00000 50 -12.9278 2.00000 51 -12.8236 2.00000 52 -12.8236 2.00000 53 -12.6884 2.00000 54 -12.6884 2.00000 55 -11.8971 2.00000 56 -11.8971 2.00000 57 -11.7366 2.00000 58 -11.7366 2.00000 59 -11.4887 2.00000 60 -11.4887 2.00000 61 -11.1528 2.00000 62 -11.1528 2.00000 63 -11.0937 2.00000 64 -11.0937 2.00000 65 -10.8429 2.00000 66 -10.8429 2.00000 67 -10.7991 2.00000 68 -10.7991 2.00000 69 -10.5131 2.00000 70 -10.5131 2.00000 71 -10.3614 2.00000 72 -10.3614 2.00000 73 -10.2464 2.00000 74 -10.2464 2.00000 75 -10.1316 2.00000 76 -10.1316 2.00000 77 -9.8512 2.00000 78 -9.8512 2.00000 79 -9.8412 2.00000 80 -9.8412 2.00000 81 -9.7923 2.00000 82 -9.7923 2.00000 83 -9.4034 2.00000 84 -9.4034 2.00000 85 -9.1483 2.00000 86 -9.1483 2.00000 87 -8.7206 2.00000 88 -8.7206 2.00000 89 -8.5574 2.00000 90 -8.5574 2.00000 91 -8.4377 2.00000 92 -8.4377 2.00000 93 -8.3642 2.00000 94 -8.3642 2.00000 95 -8.2619 2.00000 96 -8.2619 2.00000 97 -8.1479 2.00000 98 -8.1479 2.00000 99 -8.0165 2.00000 100 -8.0165 2.00000 101 -8.0146 2.00000 102 -8.0146 2.00000 103 -7.9087 2.00000 104 -7.9087 2.00000 105 -7.8600 2.00000 106 -7.8600 2.00000 107 -7.7845 2.00000 108 -7.7845 2.00000 109 -7.7292 2.00000 110 -7.7292 2.00000 111 -7.5672 2.00000 112 -7.5672 2.00000 113 -7.5376 2.00000 114 -7.5376 2.00000 115 -7.4222 2.00000 116 -7.4222 2.00000 117 -7.0708 2.00000 118 -7.0708 2.00000 119 -6.8848 2.00000 120 -6.8848 2.00000 121 -6.7528 2.00000 122 -6.7528 2.00000 123 -6.6121 2.00000 124 -6.6121 2.00000 125 -6.3942 2.00000 126 -6.3942 2.00000 127 -6.3118 2.00000 128 -6.3118 2.00000 129 -6.2477 2.00000 130 -6.2477 2.00000 131 -6.0539 2.00000 132 -6.0539 2.00000 133 -5.4300 2.00000 134 -5.4300 2.00000 135 -5.3150 2.00000 136 -5.3150 2.00000 137 -5.2091 2.00000 138 -5.2091 2.00000 139 -4.9322 2.00000 140 -4.9322 2.00000 141 -4.6638 2.00000 142 -4.6638 2.00000 143 -4.5738 2.00000 144 -4.5738 2.00000 145 -4.3690 2.00000 146 -4.3690 2.00000 147 -4.2484 2.00000 148 -4.2484 2.00000 149 -4.1382 2.00000 150 -4.1382 2.00000 151 -4.0732 2.00000 152 -4.0732 2.00000 153 -3.6985 2.00000 154 -3.6985 2.00000 155 -2.7489 2.00000 156 -2.7489 2.00000 157 -2.6345 2.00000 158 -2.6345 2.00000 159 -2.4198 2.00000 160 -2.4198 2.00000 161 -0.8263 0.00000 162 -0.8263 0.00000 163 0.6213 0.00000 164 0.6213 0.00000 165 1.5087 0.00000 166 1.5087 0.00000 167 1.6870 0.00000 168 1.6870 0.00000 169 2.0595 0.00000 170 2.0595 0.00000 171 2.3411 0.00000 172 2.3411 0.00000 173 2.6524 0.00000 174 2.6524 0.00000 175 2.6785 0.00000 176 2.6785 0.00000 177 2.9115 0.00000 178 2.9115 0.00000 179 3.0390 0.00000 180 3.0390 0.00000 181 3.1401 0.00000 182 3.1401 0.00000 183 3.3260 0.00000 184 3.3260 0.00000 185 3.4845 0.00000 186 3.4845 0.00000 187 3.6179 0.00000 188 3.6179 0.00000 189 3.8318 0.00000 190 3.8318 0.00000 191 3.9863 0.00000 192 3.9863 0.00000 193 4.3110 0.00000 194 4.3110 0.00000 195 4.3944 0.00000 196 4.3944 0.00000 197 4.4953 0.00000 198 4.4953 0.00000 199 4.6110 0.00000 200 4.6110 0.00000 201 4.7954 0.00000 202 4.7954 0.00000 203 4.9222 0.00000 204 4.9222 0.00000 205 5.0138 0.00000 206 5.0138 0.00000 207 5.2147 0.00000 208 5.2147 0.00000 209 5.3538 0.00000 210 5.3538 0.00000 211 5.4485 0.00000 212 5.4485 0.00000 213 5.5063 0.00000 214 5.5063 0.00000 215 5.6252 0.00000 216 5.6252 0.00000 217 5.7564 0.00000 218 5.7564 0.00000 219 5.9172 0.00000 220 5.9172 0.00000 221 5.9705 0.00000 222 5.9705 0.00000 223 6.0409 0.00000 224 6.0409 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5674 2.00000 2 -28.5660 2.00000 3 -26.0561 2.00000 4 -26.0520 2.00000 5 -25.6867 2.00000 6 -25.6592 2.00000 7 -25.6035 2.00000 8 -25.5652 2.00000 9 -25.2612 2.00000 10 -25.2540 2.00000 11 -25.1670 2.00000 12 -25.1584 2.00000 13 -24.9102 2.00000 14 -24.9028 2.00000 15 -24.7400 2.00000 16 -24.7197 2.00000 17 -24.4731 2.00000 18 -24.4485 2.00000 19 -24.2712 2.00000 20 -24.2590 2.00000 21 -24.1295 2.00000 22 -24.1131 2.00000 23 -23.3099 2.00000 24 -23.2946 2.00000 25 -23.1973 2.00000 26 -23.1953 2.00000 27 -22.3273 2.00000 28 -22.3168 2.00000 29 -22.0179 2.00000 30 -21.9958 2.00000 31 -21.6450 2.00000 32 -21.5288 2.00000 33 -21.4634 2.00000 34 -21.4391 2.00000 35 -20.8665 2.00000 36 -20.7256 2.00000 37 -20.6454 2.00000 38 -20.6114 2.00000 39 -20.5076 2.00000 40 -20.4615 2.00000 41 -14.7822 2.00000 42 -14.7510 2.00000 43 -13.8539 2.00000 44 -13.8433 2.00000 45 -13.7607 2.00000 46 -13.7279 2.00000 47 -13.4499 2.00000 48 -13.4352 2.00000 49 -13.1337 2.00000 50 -13.1027 2.00000 51 -12.8504 2.00000 52 -12.8271 2.00000 53 -12.5675 2.00000 54 -12.5361 2.00000 55 -11.8779 2.00000 56 -11.7813 2.00000 57 -11.7274 2.00000 58 -11.6776 2.00000 59 -11.4797 2.00000 60 -11.3367 2.00000 61 -11.1823 2.00000 62 -11.1264 2.00000 63 -11.1245 2.00000 64 -11.0699 2.00000 65 -10.8465 2.00000 66 -10.8361 2.00000 67 -10.8043 2.00000 68 -10.7322 2.00000 69 -10.5473 2.00000 70 -10.3755 2.00000 71 -10.3440 2.00000 72 -10.2374 2.00000 73 -10.2117 2.00000 74 -10.2043 2.00000 75 -10.1513 2.00000 76 -10.1501 2.00000 77 -10.0122 2.00000 78 -9.9718 2.00000 79 -9.8277 2.00000 80 -9.7743 2.00000 81 -9.7469 2.00000 82 -9.7332 2.00000 83 -9.4758 2.00000 84 -9.4019 2.00000 85 -9.2310 2.00000 86 -9.0313 2.00000 87 -8.7536 2.00000 88 -8.7459 2.00000 89 -8.6592 2.00000 90 -8.6293 2.00000 91 -8.4401 2.00000 92 -8.4118 2.00000 93 -8.3424 2.00000 94 -8.3386 2.00000 95 -8.2530 2.00000 96 -8.2372 2.00000 97 -8.1646 2.00000 98 -8.1478 2.00000 99 -8.1143 2.00000 100 -8.1089 2.00000 101 -8.0858 2.00000 102 -7.9861 2.00000 103 -7.9828 2.00000 104 -7.8755 2.00000 105 -7.8496 2.00000 106 -7.8047 2.00000 107 -7.7961 2.00000 108 -7.7048 2.00000 109 -7.6945 2.00000 110 -7.6659 2.00000 111 -7.6196 2.00000 112 -7.5999 2.00000 113 -7.5487 2.00000 114 -7.5151 2.00000 115 -7.4443 2.00000 116 -7.3125 2.00000 117 -7.1129 2.00000 118 -6.9995 2.00000 119 -6.9859 2.00000 120 -6.8168 2.00000 121 -6.7834 2.00000 122 -6.7499 2.00000 123 -6.6621 2.00000 124 -6.5151 2.00000 125 -6.4508 2.00000 126 -6.4108 2.00000 127 -6.4032 2.00000 128 -6.3584 2.00000 129 -6.2430 2.00000 130 -6.2238 2.00000 131 -6.1182 2.00000 132 -6.1082 2.00000 133 -5.5257 2.00000 134 -5.4393 2.00000 135 -5.3464 2.00000 136 -5.2542 2.00000 137 -5.1813 2.00000 138 -5.1576 2.00000 139 -4.9728 2.00000 140 -4.8749 2.00000 141 -4.6954 2.00000 142 -4.6918 2.00000 143 -4.6001 2.00000 144 -4.5816 2.00000 145 -4.4909 2.00000 146 -4.3515 2.00000 147 -4.2267 2.00000 148 -4.2136 2.00000 149 -4.1576 2.00000 150 -4.1403 2.00000 151 -4.0988 2.00000 152 -3.9742 2.00000 153 -3.7097 2.00000 154 -3.6644 2.00000 155 -2.7521 2.00000 156 -2.7474 2.00000 157 -2.6762 2.00000 158 -2.5852 2.00000 159 -2.4368 2.00000 160 -2.3959 2.00000 161 -0.5328 0.00000 162 -0.5013 0.00000 163 0.4440 0.00000 164 0.5557 0.00000 165 1.1302 0.00000 166 1.2024 0.00000 167 1.7618 0.00000 168 1.9480 0.00000 169 2.0899 0.00000 170 2.1565 0.00000 171 2.2654 0.00000 172 2.4246 0.00000 173 2.5602 0.00000 174 2.5834 0.00000 175 2.7891 0.00000 176 2.7976 0.00000 177 2.9017 0.00000 178 2.9745 0.00000 179 3.1034 0.00000 180 3.1394 0.00000 181 3.2335 0.00000 182 3.2410 0.00000 183 3.3904 0.00000 184 3.3962 0.00000 185 3.4498 0.00000 186 3.5688 0.00000 187 3.6059 0.00000 188 3.6830 0.00000 189 3.7232 0.00000 190 3.7552 0.00000 191 3.9614 0.00000 192 4.0255 0.00000 193 4.1587 0.00000 194 4.2148 0.00000 195 4.2886 0.00000 196 4.3945 0.00000 197 4.5488 0.00000 198 4.5522 0.00000 199 4.6845 0.00000 200 4.6981 0.00000 201 4.8131 0.00000 202 4.8203 0.00000 203 4.8547 0.00000 204 4.8914 0.00000 205 4.9749 0.00000 206 5.0563 0.00000 207 5.1111 0.00000 208 5.1653 0.00000 209 5.2591 0.00000 210 5.3608 0.00000 211 5.3926 0.00000 212 5.4567 0.00000 213 5.5364 0.00000 214 5.5443 0.00000 215 5.5760 0.00000 216 5.5768 0.00000 217 5.6652 0.00000 218 5.6980 0.00000 219 5.7403 0.00000 220 5.8046 0.00000 221 5.8101 0.00000 222 5.8928 0.00000 223 5.9236 0.00000 224 5.9862 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.972 0.001 0.009 -0.008 0.002 0.019 -0.016 0.000 0.001 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.009 -0.000 6.912 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.002 0.002 10.347 0.001 0.002 10.347 -0.001 -0.002 14.568 -0.002 -0.002 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.004 -0.016 -0.002 0.002 10.347 -0.002 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.006 0.001 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.000 0.000 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.004 -0.031 0.024 0.000 0.004 -0.004 0.004 0.016 -0.008 -0.018 0.014 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.004 -0.000 0.097 0.008 0.002 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.010 -0.031 0.001 0.008 0.099 -0.011 -0.001 -0.011 0.001 -0.007 -0.003 0.001 0.013 -0.006 0.024 -0.002 0.002 -0.011 0.114 -0.000 0.001 -0.012 -0.009 -0.005 0.005 -0.013 0.005 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.004 -0.000 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.005 0.016 -0.001 -0.000 -0.003 -0.005 -0.000 0.000 0.000 0.008 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.018 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.006 -0.002 0.044 -0.013 0.014 -0.001 -0.010 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288189 Edisp (eV): -5.45459 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81877.35179 82351.32558-88975.04707 -385.91376 222.11268 539.69445 Hartree 86608.85633 86971.90129-81104.52721 -252.74509 86.25319 316.05108 E(xc) -1471.24724 -1470.62281 -1473.90199 -0.64023 0.61558 1.58587 Local ************************165715.36050 626.60254 -266.20532 -816.67039 n-local -841.60360 -835.34682 -859.24069 -1.87921 -2.64411 1.73484 augment 207.62315 208.09651 219.86127 0.69028 -2.86087 -2.26640 Kinetic 6078.75421 6074.78877 6268.82437 12.57089 -37.33639 -39.00457 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80284 -6.84006 -5.88822 0.12004 -0.13364 0.07055 ------------------------------------------------------------------------------------- Total 5.56160 2.23967 -1.82041 -1.19454 -0.19888 1.19543 in kB 4.80079 1.93329 -1.57138 -1.03113 -0.17167 1.03190 external pressure = 1.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.416E+01 -.256E+01 0.153E+03 -.329E+01 0.243E+01 -.154E+03 -.885E+00 0.107E+00 0.102E+01 0.312E-03 -.148E-03 0.485E-03 0.416E+01 -.256E+01 0.153E+03 -.329E+01 0.243E+01 -.154E+03 -.885E+00 0.107E+00 0.102E+01 0.312E-03 -.148E-03 0.485E-03 -.480E+01 0.158E+01 -.289E+03 0.467E+01 -.208E+01 0.288E+03 0.134E+00 0.538E+00 0.121E+01 0.185E-03 -.106E-03 -.255E-03 -.480E+01 0.158E+01 -.289E+03 0.467E+01 -.208E+01 0.288E+03 0.134E+00 0.538E+00 0.121E+01 0.185E-03 -.106E-03 -.255E-03 -.423E+01 -.216E+01 -.299E+03 0.375E+01 0.383E+01 0.293E+03 0.522E+00 -.158E+01 0.588E+01 0.259E-03 0.514E-03 -.813E-03 -.386E+01 0.491E+01 0.992E+03 0.225E+01 -.559E+01 -.997E+03 0.172E+01 0.696E+00 0.430E+01 -.146E-03 0.162E-02 -.138E-02 -.423E+01 -.216E+01 -.299E+03 0.375E+01 0.383E+01 0.293E+03 0.522E+00 -.158E+01 0.588E+01 0.259E-03 0.514E-03 -.813E-03 -.386E+01 0.491E+01 0.992E+03 0.225E+01 -.559E+01 -.997E+03 0.172E+01 0.696E+00 0.430E+01 -.146E-03 0.162E-02 -.138E-02 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.710E+01 0.177E-02 0.769E-03 0.501E-03 0.210E+03 -.110E+03 0.123E+04 -.246E+03 0.132E+03 -.125E+04 0.358E+02 -.215E+02 0.270E+02 0.596E-03 -.642E-02 0.139E-02 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.221E+03 -.361E+02 0.229E+02 0.710E+01 0.177E-02 0.769E-03 0.501E-03 0.210E+03 -.110E+03 0.123E+04 -.246E+03 0.132E+03 -.125E+04 0.358E+02 -.215E+02 0.270E+02 0.596E-03 -.642E-02 0.139E-02 0.106E+02 -.814E+02 -.885E+03 -.116E+02 0.911E+02 0.916E+03 0.108E+01 -.976E+01 -.304E+02 -.143E-02 0.834E-03 0.608E-03 -.301E+02 0.232E+03 0.122E+04 0.361E+02 -.272E+03 -.125E+04 -.603E+01 0.412E+02 0.270E+02 0.187E-02 0.427E-02 -.121E-02 0.106E+02 -.814E+02 -.885E+03 -.116E+02 0.911E+02 0.916E+03 0.108E+01 -.976E+01 -.304E+02 -.143E-02 0.834E-03 0.608E-03 -.301E+02 0.232E+03 0.122E+04 0.361E+02 -.272E+03 -.125E+04 -.603E+01 0.412E+02 0.270E+02 0.187E-02 0.427E-02 -.121E-02 -.217E+02 -.213E+03 0.530E+01 0.260E+02 0.254E+03 -.343E+02 -.435E+01 -.419E+02 0.291E+02 -.108E-02 0.233E-02 0.254E-02 0.804E+02 0.737E+02 0.444E+03 -.891E+02 -.840E+02 -.412E+03 0.875E+01 0.103E+02 -.318E+02 0.307E-02 -.324E-02 -.624E-03 -.217E+02 -.213E+03 0.530E+01 0.260E+02 0.254E+03 -.343E+02 -.435E+01 -.419E+02 0.291E+02 -.108E-02 0.233E-02 0.254E-02 0.804E+02 0.737E+02 0.444E+03 -.891E+02 -.840E+02 -.412E+03 0.875E+01 0.103E+02 -.318E+02 0.307E-02 -.324E-02 -.624E-03 0.172E+03 0.136E+03 -.183E+03 -.207E+03 -.161E+03 0.169E+03 0.348E+02 0.250E+02 0.134E+02 -.275E-02 0.140E-02 -.191E-02 -.223E+03 -.124E+03 0.104E+04 0.255E+03 0.147E+03 -.105E+04 -.329E+02 -.229E+02 0.767E+01 -.502E-02 -.219E-02 -.140E-02 0.172E+03 0.136E+03 -.183E+03 -.207E+03 -.161E+03 0.169E+03 0.348E+02 0.250E+02 0.134E+02 -.275E-02 0.140E-02 -.191E-02 -.223E+03 -.124E+03 0.104E+04 0.255E+03 0.147E+03 -.105E+04 -.329E+02 -.229E+02 0.767E+01 -.502E-02 -.219E-02 -.140E-02 -.336E+01 -.169E+02 0.180E+03 -.126E+02 0.468E+01 -.212E+03 0.160E+02 0.122E+02 0.323E+02 -.474E-02 -.356E-02 0.399E-02 0.172E+02 0.170E+02 0.650E+03 -.174E+02 -.165E+02 -.619E+03 0.111E+00 -.430E+00 -.311E+02 0.800E-02 -.513E-02 -.245E-02 -.336E+01 -.169E+02 0.180E+03 -.126E+02 0.468E+01 -.212E+03 0.160E+02 0.122E+02 0.323E+02 -.474E-02 -.356E-02 0.399E-02 0.172E+02 0.170E+02 0.650E+03 -.174E+02 -.165E+02 -.619E+03 0.111E+00 -.430E+00 -.311E+02 0.800E-02 -.513E-02 -.245E-02 -.261E+02 0.634E+02 0.123E+03 0.537E+02 -.894E+02 -.105E+03 -.276E+02 0.260E+02 -.184E+02 -.202E-02 0.781E-03 -.301E-02 0.548E+02 -.466E+02 0.789E+03 -.818E+02 0.573E+02 -.784E+03 0.269E+02 -.108E+02 -.565E+01 0.387E-03 -.459E-03 -.686E-03 -.261E+02 0.634E+02 0.123E+03 0.537E+02 -.894E+02 -.105E+03 -.276E+02 0.260E+02 -.184E+02 -.202E-02 0.781E-03 -.301E-02 0.548E+02 -.466E+02 0.789E+03 -.818E+02 0.573E+02 -.784E+03 0.269E+02 -.108E+02 -.565E+01 0.387E-03 -.459E-03 -.686E-03 0.543E+02 -.266E+02 0.180E+03 -.773E+02 0.389E+02 -.152E+03 0.230E+02 -.123E+02 -.280E+02 -.434E-02 0.902E-03 0.135E-02 -.497E+02 -.192E+02 0.492E+03 0.368E+02 0.680E+01 -.463E+03 0.130E+02 0.124E+02 -.286E+02 0.295E-02 0.375E-02 0.206E-02 0.543E+02 -.266E+02 0.180E+03 -.773E+02 0.389E+02 -.152E+03 0.230E+02 -.123E+02 -.280E+02 -.434E-02 0.902E-03 0.135E-02 -.497E+02 -.192E+02 0.492E+03 0.368E+02 0.680E+01 -.463E+03 0.130E+02 0.124E+02 -.286E+02 0.295E-02 0.375E-02 0.206E-02 -.494E+01 -.780E+00 -.814E+03 -.124E+02 0.328E+01 0.842E+03 0.174E+02 -.247E+01 -.281E+02 0.107E-02 -.289E-02 -.511E-03 0.486E+02 -.771E+01 -.110E+04 -.674E+02 0.228E+02 0.113E+04 0.188E+02 -.151E+02 -.312E+02 -.319E-02 -.126E-02 0.929E-03 -.494E+01 -.780E+00 -.814E+03 -.124E+02 0.328E+01 0.842E+03 0.174E+02 -.247E+01 -.281E+02 0.107E-02 -.289E-02 -.511E-03 0.486E+02 -.771E+01 -.110E+04 -.674E+02 0.228E+02 0.113E+04 0.188E+02 -.151E+02 -.312E+02 -.319E-02 -.126E-02 0.929E-03 -.237E+01 -.284E+01 -.737E+03 0.202E+02 0.585E+01 0.764E+03 -.179E+02 -.297E+01 -.269E+02 -.211E-03 0.148E-02 -.139E-02 -.363E+02 0.901E+01 -.110E+04 0.555E+02 0.119E+02 0.113E+04 -.192E+02 -.209E+02 -.249E+02 -.127E-02 -.684E-03 -.484E-02 -.237E+01 -.284E+01 -.737E+03 0.202E+02 0.585E+01 0.764E+03 -.179E+02 -.297E+01 -.269E+02 -.211E-03 0.148E-02 -.139E-02 -.363E+02 0.901E+01 -.110E+04 0.555E+02 0.119E+02 0.113E+04 -.192E+02 -.209E+02 -.249E+02 -.127E-02 -.684E-03 -.484E-02 -.559E+02 -.277E+01 -.114E+04 0.951E+02 -.838E+01 0.113E+04 -.393E+02 0.112E+02 0.117E+02 0.139E-02 0.376E-03 0.230E-02 0.647E+01 -.805E+01 -.409E+03 -.506E+01 0.216E+02 0.435E+03 -.138E+01 -.136E+02 -.263E+02 0.101E-04 0.211E-02 -.390E-02 -.559E+02 -.277E+01 -.114E+04 0.951E+02 -.838E+01 0.113E+04 -.393E+02 0.112E+02 0.117E+02 0.139E-02 0.376E-03 0.230E-02 0.647E+01 -.805E+01 -.409E+03 -.506E+01 0.216E+02 0.435E+03 -.138E+01 -.136E+02 -.263E+02 0.101E-04 0.211E-02 -.390E-02 0.675E+01 -.636E+02 -.162E+02 -.836E+01 0.710E+02 0.203E+02 0.163E+01 -.726E+01 -.403E+01 0.104E-03 -.307E-03 0.140E-03 -.499E+01 0.258E+02 0.174E+03 0.746E+01 -.303E+02 -.179E+03 -.240E+01 0.449E+01 0.436E+01 0.229E-03 -.296E-04 0.475E-04 0.675E+01 -.636E+02 -.162E+02 -.836E+01 0.710E+02 0.203E+02 0.163E+01 -.726E+01 -.403E+01 0.104E-03 -.307E-03 0.140E-03 -.499E+01 0.258E+02 0.174E+03 0.746E+01 -.303E+02 -.179E+03 -.240E+01 0.449E+01 0.436E+01 0.229E-03 -.296E-04 0.475E-04 -.476E+02 0.229E+02 -.118E+02 0.537E+02 -.268E+02 0.156E+02 -.608E+01 0.396E+01 -.373E+01 -.414E-03 0.902E-04 0.444E-04 0.206E+02 -.109E+02 0.174E+03 -.241E+02 0.142E+02 -.178E+03 0.348E+01 -.335E+01 0.417E+01 0.175E-03 0.317E-04 -.198E-03 -.476E+02 0.229E+02 -.118E+02 0.537E+02 -.268E+02 0.156E+02 -.608E+01 0.396E+01 -.373E+01 -.414E-03 0.902E-04 0.444E-04 0.206E+02 -.109E+02 0.174E+03 -.241E+02 0.142E+02 -.178E+03 0.348E+01 -.335E+01 0.417E+01 0.175E-03 0.317E-04 -.198E-03 0.556E+02 0.287E+02 0.884E+02 -.613E+02 -.307E+02 -.938E+02 0.573E+01 0.205E+01 0.542E+01 -.348E-04 -.133E-03 0.241E-03 -.349E+02 -.223E+02 0.107E+03 0.413E+02 0.261E+02 -.106E+03 -.629E+01 -.383E+01 -.128E+01 0.666E-04 0.151E-03 0.869E-04 0.556E+02 0.287E+02 0.884E+02 -.613E+02 -.307E+02 -.938E+02 0.573E+01 0.205E+01 0.542E+01 -.348E-04 -.133E-03 0.241E-03 -.349E+02 -.223E+02 0.107E+03 0.413E+02 0.261E+02 -.106E+03 -.629E+01 -.383E+01 -.128E+01 0.666E-04 0.151E-03 0.869E-04 0.150E+02 -.625E+02 -.940E+00 -.167E+02 0.704E+02 0.290E+01 0.169E+01 -.786E+01 -.190E+01 -.173E-03 0.311E-03 0.112E-03 -.129E+02 0.313E+02 0.194E+03 0.141E+02 -.373E+02 -.198E+03 -.115E+01 0.610E+01 0.443E+01 -.646E-04 -.239E-03 -.293E-03 0.150E+02 -.625E+02 -.940E+00 -.167E+02 0.704E+02 0.290E+01 0.169E+01 -.786E+01 -.190E+01 -.173E-03 0.311E-03 0.112E-03 -.129E+02 0.313E+02 0.194E+03 0.141E+02 -.373E+02 -.198E+03 -.115E+01 0.610E+01 0.443E+01 -.646E-04 -.239E-03 -.293E-03 -.728E+02 -.116E+02 0.638E+02 0.805E+02 0.121E+02 -.658E+02 -.776E+01 -.574E+00 0.207E+01 -.942E-04 0.153E-03 0.261E-03 0.302E+01 -.621E+01 0.156E+03 -.648E+01 0.676E+01 -.161E+03 0.346E+01 -.531E+00 0.466E+01 -.257E-03 0.101E-03 -.379E-03 -.728E+02 -.116E+02 0.638E+02 0.805E+02 0.121E+02 -.658E+02 -.776E+01 -.574E+00 0.207E+01 -.942E-04 0.153E-03 0.261E-03 0.302E+01 -.621E+01 0.156E+03 -.648E+01 0.676E+01 -.161E+03 0.346E+01 -.531E+00 0.466E+01 -.257E-03 0.101E-03 -.379E-03 0.269E+02 0.262E+02 0.791E+02 -.289E+02 -.303E+02 -.828E+02 0.204E+01 0.408E+01 0.369E+01 -.244E-03 0.211E-03 0.329E-03 -.596E+02 -.328E+02 0.115E+03 0.664E+02 0.365E+02 -.117E+03 -.682E+01 -.370E+01 0.200E+01 0.319E-03 0.770E-05 0.259E-03 0.269E+02 0.262E+02 0.791E+02 -.289E+02 -.303E+02 -.828E+02 0.204E+01 0.408E+01 0.369E+01 -.244E-03 0.211E-03 0.329E-03 -.596E+02 -.328E+02 0.115E+03 0.664E+02 0.365E+02 -.117E+03 -.682E+01 -.370E+01 0.200E+01 0.319E-03 0.770E-05 0.259E-03 0.329E+00 -.196E+02 -.517E+02 -.128E+01 0.238E+02 0.463E+02 0.972E+00 -.424E+01 0.542E+01 0.213E-03 -.628E-05 -.252E-03 0.228E+02 0.591E+02 -.136E+03 -.236E+02 -.659E+02 0.133E+03 0.755E+00 0.685E+01 0.330E+01 -.174E-03 0.330E-03 -.821E-05 0.329E+00 -.196E+02 -.517E+02 -.128E+01 0.238E+02 0.463E+02 0.972E+00 -.424E+01 0.542E+01 0.213E-03 -.628E-05 -.252E-03 0.228E+02 0.591E+02 -.136E+03 -.236E+02 -.659E+02 0.133E+03 0.755E+00 0.685E+01 0.330E+01 -.174E-03 0.330E-03 -.821E-05 -.487E+02 0.160E+02 -.112E+03 0.548E+02 -.202E+02 0.110E+03 -.607E+01 0.415E+01 0.148E+01 -.174E-03 0.203E-03 -.192E-03 -.455E+02 -.202E+02 -.148E+03 0.516E+02 0.226E+02 0.145E+03 -.610E+01 -.240E+01 0.313E+01 -.215E-03 0.119E-04 -.748E-04 -.487E+02 0.160E+02 -.112E+03 0.548E+02 -.202E+02 0.110E+03 -.607E+01 0.415E+01 0.148E+01 -.174E-03 0.203E-03 -.192E-03 -.455E+02 -.202E+02 -.148E+03 0.516E+02 0.226E+02 0.145E+03 -.610E+01 -.240E+01 0.313E+01 -.215E-03 0.119E-04 -.748E-04 0.492E+02 0.149E+02 -.103E+03 -.555E+02 -.191E+02 0.101E+03 0.629E+01 0.414E+01 0.131E+01 -.151E-03 -.257E-04 -.271E-03 0.477E+02 -.136E+02 -.146E+03 -.538E+02 0.155E+02 0.143E+03 0.617E+01 -.184E+01 0.348E+01 -.347E-04 -.482E-04 -.344E-03 0.492E+02 0.149E+02 -.103E+03 -.555E+02 -.191E+02 0.101E+03 0.629E+01 0.414E+01 0.131E+01 -.151E-03 -.257E-04 -.271E-03 0.477E+02 -.136E+02 -.146E+03 -.538E+02 0.155E+02 0.143E+03 0.617E+01 -.184E+01 0.348E+01 -.347E-04 -.482E-04 -.344E-03 -.329E+01 -.151E+02 -.364E+02 0.452E+01 0.190E+02 0.308E+02 -.123E+01 -.389E+01 0.557E+01 -.116E-03 0.792E-04 -.222E-03 -.161E+02 0.697E+02 -.167E+03 0.165E+02 -.774E+02 0.166E+03 -.453E+00 0.775E+01 0.132E+01 0.616E-04 -.264E-03 -.315E-03 -.329E+01 -.151E+02 -.364E+02 0.452E+01 0.190E+02 0.308E+02 -.123E+01 -.389E+01 0.557E+01 -.116E-03 0.792E-04 -.222E-03 -.161E+02 0.697E+02 -.167E+03 0.165E+02 -.774E+02 0.166E+03 -.453E+00 0.775E+01 0.132E+01 0.616E-04 -.264E-03 -.315E-03 0.270E+02 -.720E+02 -.187E+03 -.301E+02 0.793E+02 0.186E+03 0.311E+01 -.750E+01 0.862E+00 0.186E-03 -.265E-04 0.976E-04 0.401E+02 0.113E+02 -.174E+01 -.468E+02 -.129E+02 -.257E+01 0.667E+01 0.158E+01 0.426E+01 0.566E-04 -.134E-03 -.167E-03 0.270E+02 -.720E+02 -.187E+03 -.301E+02 0.793E+02 0.186E+03 0.311E+01 -.750E+01 0.862E+00 0.186E-03 -.265E-04 0.976E-04 0.401E+02 0.113E+02 -.174E+01 -.468E+02 -.129E+02 -.257E+01 0.667E+01 0.158E+01 0.426E+01 0.566E-04 -.134E-03 -.167E-03 0.517E+02 0.399E+02 -.239E+03 -.568E+02 -.443E+02 0.244E+03 0.517E+01 0.447E+01 -.483E+01 -.574E-04 0.882E-04 0.239E-03 -.328E+02 0.174E+02 -.782E+01 0.391E+02 -.197E+02 0.379E+01 -.630E+01 0.235E+01 0.399E+01 -.262E-04 0.200E-04 -.229E-03 0.517E+02 0.399E+02 -.239E+03 -.568E+02 -.443E+02 0.244E+03 0.517E+01 0.447E+01 -.483E+01 -.574E-04 0.882E-04 0.239E-03 -.328E+02 0.174E+02 -.782E+01 0.391E+02 -.197E+02 0.379E+01 -.630E+01 0.235E+01 0.399E+01 -.262E-04 0.200E-04 -.229E-03 ----------------------------------------------------------------------------------------------- -.182E+02 0.171E+02 0.189E+03 -.121E-12 -.277E-12 -.249E-11 0.182E+02 -.171E+02 -.189E+03 -.103E-01 -.874E-02 -.186E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02432 -0.18264 15.16652 -0.004119 -0.019389 -0.071509 3.58092 4.76765 15.16652 -0.004119 -0.019389 -0.071509 6.73327 9.18706 21.21750 -0.016288 0.036328 0.038168 3.12804 4.23677 21.21750 -0.016288 0.036328 0.038168 3.16271 8.17674 19.00670 0.046474 0.084939 -0.057889 4.13955 1.33653 12.86650 0.117656 0.013202 -0.025336 6.76795 3.22645 19.00670 0.046474 0.084939 -0.057889 0.53431 6.28682 12.86650 0.117656 0.013202 -0.025336 0.79416 2.40501 18.89871 -0.016250 0.019608 0.003321 6.64738 7.03008 12.24188 0.035465 -0.057282 0.048539 4.39940 7.35530 18.89871 -0.016250 0.019608 0.003321 3.04215 2.07979 12.24188 0.035465 -0.057282 0.048539 3.10221 8.66335 20.50410 0.024867 0.012588 0.004857 4.41210 0.03377 12.24309 -0.063680 0.186485 0.083019 6.70745 3.71306 20.50410 0.024867 0.012588 0.004857 0.80687 4.98407 12.24309 -0.063680 0.186485 0.083019 3.19706 9.37286 18.19297 0.005490 -0.021390 0.064399 3.74687 1.04310 14.34938 0.040787 0.013835 -0.123539 6.80229 4.42256 18.19297 0.005490 -0.021390 0.064399 0.14163 5.99339 14.34938 0.040787 0.013835 -0.123539 1.98162 7.32036 18.77227 -0.086526 -0.080353 -0.008974 5.38206 2.19092 12.91056 -0.128601 -0.073420 0.001975 5.58686 2.37007 18.77227 -0.086526 -0.080353 -0.008974 1.77683 7.14122 12.91056 -0.128601 -0.073420 0.001975 1.24402 0.60292 16.64740 0.031889 -0.048720 0.053713 5.76315 8.67547 14.04961 -0.045113 0.039625 0.029233 4.84925 5.55321 16.64740 0.031889 -0.048720 0.053713 2.15791 3.72517 14.04961 -0.045113 0.039625 0.029233 1.89600 4.94862 16.48104 -0.020162 -0.013564 -0.020223 5.07302 4.66517 13.85872 -0.154372 -0.052342 0.059984 5.50124 -0.00167 16.48104 -0.020162 -0.013564 -0.020223 1.46779 9.61547 13.85872 -0.154372 -0.052342 0.059984 0.69991 7.84358 16.00418 0.010204 -0.009218 -0.004820 6.96266 1.91494 14.85053 0.010001 0.011565 -0.003587 4.30514 2.89328 16.00418 0.010204 -0.009218 -0.004820 3.35743 6.86524 14.85053 0.010001 0.011565 -0.003587 1.10877 0.59187 20.78065 0.051074 0.011306 -0.008598 1.00770 7.81516 21.92300 0.001220 -0.033022 -0.010321 4.71400 5.54216 20.78065 0.051074 0.011306 -0.008598 4.61294 2.86486 21.92300 0.001220 -0.033022 -0.010321 1.54954 5.49824 20.55142 -0.033407 0.035471 -0.007794 1.61695 3.00886 21.99906 -0.021975 0.024471 -0.028973 5.15478 0.54795 20.55142 -0.033407 0.035471 -0.007794 5.22219 7.95915 21.99906 -0.021975 0.024471 -0.028973 2.87206 5.35766 23.05202 -0.086015 0.076018 0.016077 3.21779 3.41295 19.38961 0.042132 -0.009433 -0.049267 6.47730 0.40737 23.05202 -0.086015 0.076018 0.016077 6.82302 8.36324 19.38961 0.042132 -0.009433 -0.049267 1.07340 1.42950 17.12604 -0.006597 0.064173 0.000384 6.13702 7.99838 13.39169 0.075315 -0.067649 -0.041891 4.67863 6.37979 17.12604 -0.006597 0.064173 0.000384 2.53178 3.04808 13.39169 0.075315 -0.067649 -0.041891 1.97068 0.14300 17.11520 -0.028270 0.017736 0.003052 5.21126 9.22167 13.38171 0.022618 -0.086583 0.026590 5.57591 5.09329 17.11520 -0.028270 0.017736 0.003052 1.60602 4.27138 13.38171 0.022618 -0.086583 0.026590 1.19396 4.71753 15.83081 0.000888 0.059666 -0.038632 5.92067 5.15963 14.02026 0.080300 -0.012127 -0.020428 4.79920 9.66782 15.83081 0.000888 0.059666 -0.038632 2.31543 0.20934 14.02026 0.080300 -0.012127 -0.020428 1.68567 5.87948 16.69484 0.008982 0.043093 0.030263 5.24142 3.86556 13.29220 -0.005939 0.029133 0.025692 5.29090 0.92918 16.69484 0.008982 0.043093 0.030263 1.63619 8.81585 13.29220 -0.005939 0.029133 0.025692 1.64687 7.90885 15.74670 -0.025409 -0.032924 -0.019209 6.34920 2.01475 14.02012 -0.017730 0.010179 -0.017863 5.25211 2.95855 15.74670 -0.025409 -0.032924 -0.019209 2.74397 6.96505 14.02012 -0.017730 0.010179 -0.017863 0.37132 7.12009 15.33447 0.011026 -0.018983 -0.017129 0.58838 2.36872 14.59474 0.005046 0.005761 -0.004823 3.97655 2.16980 15.33447 0.011026 -0.018983 -0.017129 4.19361 7.31901 14.59474 0.005046 0.005761 -0.004823 0.97471 1.20610 19.98718 0.007751 -0.010580 -0.029927 0.91628 6.92782 21.48266 0.015355 0.028501 0.024644 4.57994 6.15639 19.98718 0.007751 -0.010580 -0.029927 4.52152 1.97752 21.48266 0.015355 0.028501 0.024644 1.91206 0.04052 20.57036 -0.023407 0.011126 -0.023545 1.84579 8.13699 21.47553 -0.003606 -0.018667 0.026865 5.51730 4.99081 20.57036 -0.023407 0.011126 -0.023545 5.45103 3.18670 21.47553 -0.003606 -0.018667 0.026865 0.73601 4.96033 20.36903 0.013027 0.005417 0.012378 0.77549 3.24886 21.51093 0.048808 -0.000337 0.044039 4.34125 0.01004 20.36903 0.013027 0.005417 0.012378 4.38073 8.19915 21.51093 0.048808 -0.000337 0.044039 1.72105 6.07019 19.73322 0.013486 0.003168 0.012507 1.66951 2.03803 21.81960 -0.018655 0.017463 -0.001487 5.32628 1.11989 19.73322 0.013486 0.003168 0.012507 5.27475 6.98833 21.81960 -0.018655 0.017463 -0.001487 2.47618 6.25115 22.95522 0.065382 -0.208288 0.021784 2.41052 3.21451 18.86442 -0.025683 -0.013948 -0.012815 6.08142 1.30086 22.95522 0.065382 -0.208288 0.021784 6.01575 8.16480 18.86442 -0.025683 -0.013948 -0.012815 -1.35538 -0.09194 23.61319 0.071389 0.008643 0.021113 0.40722 8.06074 18.88295 -0.024831 0.018720 -0.004017 2.24985 4.85835 23.61319 0.071389 0.008643 0.021113 4.01246 3.11045 18.88295 -0.024831 0.018720 -0.004017 ----------------------------------------------------------------------------------- total drift: -0.000025 -0.003246 0.001365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0558165696 eV energy without entropy= -505.0558165696 energy(sigma->0) = -505.05581657 d Force = 0.4513760E-02[ 0.400E-02, 0.503E-02] d Energy = 0.4533168E-02-0.194E-04 d Force = 0.9171041E+00[ 0.930E+00, 0.904E+00] d Ewald = 0.9171034E+00 0.682E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004533 1 .order -0.004514 -0.005032 -0.003995 (g-gl).g = 0.485E-01 g.g = 0.479E-01 gl.gl = 0.303E-01 g(Force) = 0.479E-01 g(Stress)= 0.000E+00 ortho =-0.147E-02 gamma = 1.59879 trial = 0.11060 opt step = 0.44239 (harmonic = 0.53661) maximal distance =0.01834907 next E = -505.063492 (d E = -0.01221) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1176378E-01 (-0.9818331E+00) number of electron 320.0000008 magnetization augmentation part 24.2937583 magnetization free energy = -0.499589455894E+03 energy without entropy= -0.499589455894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1953561E-01 (-0.2148371E-01) number of electron 320.0000008 magnetization augmentation part 24.2914272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 0.9241 free energy = -0.499608991507E+03 energy without entropy= -0.499608991507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1268481E-02 (-0.4036823E-03) number of electron 320.0000008 magnetization augmentation part 24.2913576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 0.9707 1.7826 free energy = -0.499607723026E+03 energy without entropy= -0.499607723026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2101443E-03 (-0.2964825E-03) number of electron 320.0000008 magnetization augmentation part 24.2923645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 2.2350 1.0010 1.0010 free energy = -0.499607512881E+03 energy without entropy= -0.499607512881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4897767E-05 (-0.5166424E-04) number of electron 320.0000008 magnetization augmentation part 24.2919555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.4273 0.8493 1.0748 1.0748 free energy = -0.499607517779E+03 energy without entropy= -0.499607517779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1257675E-04 (-0.7231413E-05) number of electron 320.0000008 magnetization augmentation part 24.2918207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.4886 1.2693 1.1750 1.0128 1.0128 free energy = -0.499607530356E+03 energy without entropy= -0.499607530356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 491( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5180809E-05 (-0.7031784E-06) number of electron 320.0000008 magnetization augmentation part 24.2918207 magnetization free energy = -0.499607535537E+03 energy without entropy= -0.499607535537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6247 2 -41.6247 3 -44.6940 4 -44.6940 5-100.1115 6 -96.4933 7-100.1115 8 -96.4933 9 -79.8644 10 -75.9917 11 -79.8644 12 -75.9917 13 -80.2294 14 -76.0159 15 -80.2294 16 -76.0159 17 -79.4606 18 -76.4562 19 -79.4606 20 -76.4562 21 -79.7998 22 -76.3249 23 -79.7998 24 -76.3249 25 -78.5573 26 -76.8855 27 -78.5573 28 -76.8855 29 -78.4659 30 -76.8375 31 -78.4659 32 -76.8375 33 -77.6552 34 -77.4102 35 -77.6552 36 -77.4102 37 -80.7856 38 -80.7288 39 -80.7856 40 -80.7288 41 -80.7185 42 -80.6847 43 -80.7185 44 -80.6847 45 -81.3422 46 -79.9589 47 -81.3422 48 -79.9589 49 -42.5530 50 -39.8546 51 -42.5530 52 -39.8546 53 -42.2868 54 -39.7559 55 -42.2868 56 -39.7559 57 -41.9301 58 -40.1436 59 -41.9301 60 -40.1436 61 -42.2533 62 -40.1483 63 -42.2533 64 -40.1483 65 -41.6161 66 -39.9422 67 -41.6161 68 -39.9422 69 -40.2069 70 -41.0942 71 -40.2069 72 -41.0942 73 -43.6954 74 -44.2345 75 -43.6954 76 -44.2345 77 -44.1843 78 -44.0662 79 -44.1843 80 -44.0662 81 -44.2050 82 -44.0206 83 -44.2050 84 -44.0206 85 -43.5396 86 -44.2300 87 -43.5396 88 -44.2300 89 -45.0878 90 -43.3876 91 -45.0878 92 -43.3876 93 -45.1734 94 -43.2679 95 -45.1734 96 -43.2679 E-fermi : -2.0946 XC(G=0): -4.2197 alpha+bet : -3.1374 Fermi energy: -2.0946086765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5730 2.00000 2 -28.5545 2.00000 3 -26.0818 2.00000 4 -26.0533 2.00000 5 -25.7186 2.00000 6 -25.6386 2.00000 7 -25.5426 2.00000 8 -25.4798 2.00000 9 -25.4679 2.00000 10 -25.2362 2.00000 11 -25.1222 2.00000 12 -25.0753 2.00000 13 -24.9408 2.00000 14 -24.9154 2.00000 15 -24.6710 2.00000 16 -24.6667 2.00000 17 -24.4247 2.00000 18 -24.4137 2.00000 19 -24.3983 2.00000 20 -24.3644 2.00000 21 -24.1749 2.00000 22 -24.0793 2.00000 23 -23.3334 2.00000 24 -23.3056 2.00000 25 -23.1875 2.00000 26 -23.1842 2.00000 27 -22.3394 2.00000 28 -22.3267 2.00000 29 -21.9807 2.00000 30 -21.9783 2.00000 31 -21.6773 2.00000 32 -21.5377 2.00000 33 -21.4739 2.00000 34 -21.4243 2.00000 35 -20.9006 2.00000 36 -20.7146 2.00000 37 -20.6917 2.00000 38 -20.6108 2.00000 39 -20.5059 2.00000 40 -20.4497 2.00000 41 -14.8598 2.00000 42 -14.5056 2.00000 43 -13.9621 2.00000 44 -13.8619 2.00000 45 -13.7992 2.00000 46 -13.7672 2.00000 47 -13.5393 2.00000 48 -13.2347 2.00000 49 -12.9643 2.00000 50 -12.8875 2.00000 51 -12.8673 2.00000 52 -12.8377 2.00000 53 -12.6562 2.00000 54 -12.6363 2.00000 55 -12.0016 2.00000 56 -11.8897 2.00000 57 -11.8050 2.00000 58 -11.7078 2.00000 59 -11.6825 2.00000 60 -11.2488 2.00000 61 -11.1983 2.00000 62 -11.1144 2.00000 63 -11.0947 2.00000 64 -11.0172 2.00000 65 -10.8942 2.00000 66 -10.8482 2.00000 67 -10.7295 2.00000 68 -10.7127 2.00000 69 -10.5391 2.00000 70 -10.5377 2.00000 71 -10.3932 2.00000 72 -10.3374 2.00000 73 -10.2669 2.00000 74 -10.2296 2.00000 75 -10.2079 2.00000 76 -10.0022 2.00000 77 -9.9663 2.00000 78 -9.8625 2.00000 79 -9.8121 2.00000 80 -9.8120 2.00000 81 -9.7702 2.00000 82 -9.6827 2.00000 83 -9.5415 2.00000 84 -9.4395 2.00000 85 -9.0627 2.00000 86 -9.0219 2.00000 87 -8.8601 2.00000 88 -8.6783 2.00000 89 -8.5802 2.00000 90 -8.5475 2.00000 91 -8.4941 2.00000 92 -8.4572 2.00000 93 -8.3884 2.00000 94 -8.3752 2.00000 95 -8.3333 2.00000 96 -8.2400 2.00000 97 -8.2334 2.00000 98 -8.1287 2.00000 99 -8.0249 2.00000 100 -8.0082 2.00000 101 -8.0013 2.00000 102 -7.9600 2.00000 103 -7.9354 2.00000 104 -7.8796 2.00000 105 -7.8555 2.00000 106 -7.8511 2.00000 107 -7.7801 2.00000 108 -7.7795 2.00000 109 -7.7213 2.00000 110 -7.6849 2.00000 111 -7.5779 2.00000 112 -7.5708 2.00000 113 -7.5369 2.00000 114 -7.4842 2.00000 115 -7.4295 2.00000 116 -7.2406 2.00000 117 -7.1202 2.00000 118 -6.9634 2.00000 119 -6.9489 2.00000 120 -6.7781 2.00000 121 -6.7696 2.00000 122 -6.7480 2.00000 123 -6.6825 2.00000 124 -6.6693 2.00000 125 -6.4841 2.00000 126 -6.4351 2.00000 127 -6.3132 2.00000 128 -6.2935 2.00000 129 -6.2293 2.00000 130 -6.2108 2.00000 131 -6.0771 2.00000 132 -6.0247 2.00000 133 -5.4704 2.00000 134 -5.4326 2.00000 135 -5.3476 2.00000 136 -5.2941 2.00000 137 -5.2550 2.00000 138 -5.1587 2.00000 139 -5.0426 2.00000 140 -4.8153 2.00000 141 -4.7333 2.00000 142 -4.6800 2.00000 143 -4.5580 2.00000 144 -4.5411 2.00000 145 -4.3904 2.00000 146 -4.3654 2.00000 147 -4.2337 2.00000 148 -4.2239 2.00000 149 -4.2017 2.00000 150 -4.1263 2.00000 151 -4.0785 2.00000 152 -4.0533 2.00000 153 -3.7308 2.00000 154 -3.6493 2.00000 155 -2.7644 2.00000 156 -2.7459 2.00000 157 -2.6865 2.00000 158 -2.5851 2.00000 159 -2.4181 2.00000 160 -2.4084 2.00000 161 -1.2896 0.00000 162 0.0902 0.00000 163 0.2207 0.00000 164 0.6421 0.00000 165 1.1777 0.00000 166 1.4427 0.00000 167 1.8996 0.00000 168 1.9563 0.00000 169 2.0151 0.00000 170 2.1138 0.00000 171 2.1741 0.00000 172 2.3595 0.00000 173 2.4887 0.00000 174 2.5405 0.00000 175 2.6620 0.00000 176 2.8131 0.00000 177 2.8844 0.00000 178 2.9107 0.00000 179 3.0009 0.00000 180 3.1101 0.00000 181 3.1319 0.00000 182 3.2353 0.00000 183 3.3117 0.00000 184 3.3838 0.00000 185 3.4427 0.00000 186 3.6035 0.00000 187 3.6412 0.00000 188 3.7597 0.00000 189 3.8419 0.00000 190 3.9339 0.00000 191 3.9373 0.00000 192 4.0393 0.00000 193 4.0915 0.00000 194 4.1401 0.00000 195 4.1992 0.00000 196 4.3083 0.00000 197 4.3141 0.00000 198 4.4604 0.00000 199 4.4933 0.00000 200 4.6113 0.00000 201 4.8638 0.00000 202 4.9599 0.00000 203 5.0882 0.00000 204 5.1125 0.00000 205 5.1531 0.00000 206 5.1945 0.00000 207 5.2528 0.00000 208 5.3157 0.00000 209 5.3556 0.00000 210 5.3896 0.00000 211 5.4346 0.00000 212 5.5036 0.00000 213 5.5207 0.00000 214 5.5311 0.00000 215 5.6062 0.00000 216 5.6428 0.00000 217 5.6752 0.00000 218 5.7558 0.00000 219 5.7604 0.00000 220 5.7933 0.00000 221 5.8028 0.00000 222 5.9008 0.00000 223 6.0098 0.00000 224 6.0638 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5664 2.00000 2 -28.5571 2.00000 3 -26.0728 2.00000 4 -26.0584 2.00000 5 -25.7073 2.00000 6 -25.6706 2.00000 7 -25.5203 2.00000 8 -25.4845 2.00000 9 -25.4274 2.00000 10 -25.3077 2.00000 11 -25.1164 2.00000 12 -25.0935 2.00000 13 -24.9338 2.00000 14 -24.9211 2.00000 15 -24.7193 2.00000 16 -24.7095 2.00000 17 -24.4840 2.00000 18 -24.4677 2.00000 19 -24.2663 2.00000 20 -24.2447 2.00000 21 -24.1550 2.00000 22 -24.0870 2.00000 23 -23.3272 2.00000 24 -23.3132 2.00000 25 -23.1870 2.00000 26 -23.1853 2.00000 27 -22.3338 2.00000 28 -22.3276 2.00000 29 -22.0037 2.00000 30 -22.0007 2.00000 31 -21.6357 2.00000 32 -21.5392 2.00000 33 -21.4835 2.00000 34 -21.4240 2.00000 35 -20.8371 2.00000 36 -20.7427 2.00000 37 -20.6788 2.00000 38 -20.6391 2.00000 39 -20.4967 2.00000 40 -20.4700 2.00000 41 -14.8318 2.00000 42 -14.6697 2.00000 43 -13.9562 2.00000 44 -13.8958 2.00000 45 -13.8067 2.00000 46 -13.7861 2.00000 47 -13.4085 2.00000 48 -13.2934 2.00000 49 -13.1299 2.00000 50 -13.1258 2.00000 51 -12.8396 2.00000 52 -12.8234 2.00000 53 -12.5881 2.00000 54 -12.5269 2.00000 55 -11.9431 2.00000 56 -11.9339 2.00000 57 -11.6248 2.00000 58 -11.5701 2.00000 59 -11.5639 2.00000 60 -11.3065 2.00000 61 -11.1622 2.00000 62 -11.1228 2.00000 63 -11.1161 2.00000 64 -11.0571 2.00000 65 -10.8836 2.00000 66 -10.8271 2.00000 67 -10.7643 2.00000 68 -10.7044 2.00000 69 -10.4773 2.00000 70 -10.4716 2.00000 71 -10.3171 2.00000 72 -10.2707 2.00000 73 -10.2437 2.00000 74 -10.2084 2.00000 75 -10.1561 2.00000 76 -10.1094 2.00000 77 -10.0201 2.00000 78 -9.9446 2.00000 79 -9.8225 2.00000 80 -9.7531 2.00000 81 -9.7457 2.00000 82 -9.6494 2.00000 83 -9.5030 2.00000 84 -9.4814 2.00000 85 -9.0998 2.00000 86 -9.0675 2.00000 87 -8.8225 2.00000 88 -8.7131 2.00000 89 -8.6425 2.00000 90 -8.5884 2.00000 91 -8.4684 2.00000 92 -8.3749 2.00000 93 -8.3538 2.00000 94 -8.3258 2.00000 95 -8.2811 2.00000 96 -8.2335 2.00000 97 -8.1626 2.00000 98 -8.1320 2.00000 99 -8.1153 2.00000 100 -8.0650 2.00000 101 -8.0443 2.00000 102 -7.9984 2.00000 103 -7.9873 2.00000 104 -7.9679 2.00000 105 -7.8861 2.00000 106 -7.8074 2.00000 107 -7.7941 2.00000 108 -7.7152 2.00000 109 -7.6853 2.00000 110 -7.6557 2.00000 111 -7.5936 2.00000 112 -7.5797 2.00000 113 -7.5442 2.00000 114 -7.5384 2.00000 115 -7.4595 2.00000 116 -7.4502 2.00000 117 -7.0543 2.00000 118 -7.0173 2.00000 119 -6.8583 2.00000 120 -6.8029 2.00000 121 -6.7736 2.00000 122 -6.7516 2.00000 123 -6.6054 2.00000 124 -6.5927 2.00000 125 -6.4729 2.00000 126 -6.4384 2.00000 127 -6.3761 2.00000 128 -6.3082 2.00000 129 -6.2535 2.00000 130 -6.2309 2.00000 131 -6.1358 2.00000 132 -6.1132 2.00000 133 -5.4944 2.00000 134 -5.4647 2.00000 135 -5.3519 2.00000 136 -5.2756 2.00000 137 -5.2010 2.00000 138 -5.1485 2.00000 139 -4.9650 2.00000 140 -4.8570 2.00000 141 -4.7311 2.00000 142 -4.7204 2.00000 143 -4.5746 2.00000 144 -4.5726 2.00000 145 -4.4257 2.00000 146 -4.4105 2.00000 147 -4.2643 2.00000 148 -4.2530 2.00000 149 -4.1778 2.00000 150 -4.1171 2.00000 151 -4.0269 2.00000 152 -4.0164 2.00000 153 -3.7035 2.00000 154 -3.6600 2.00000 155 -2.7560 2.00000 156 -2.7487 2.00000 157 -2.6592 2.00000 158 -2.6081 2.00000 159 -2.4214 2.00000 160 -2.4151 2.00000 161 -0.8944 0.00000 162 -0.0688 0.00000 163 0.5573 0.00000 164 0.6997 0.00000 165 0.9554 0.00000 166 1.4447 0.00000 167 1.6513 0.00000 168 1.7547 0.00000 169 1.9319 0.00000 170 2.1539 0.00000 171 2.2622 0.00000 172 2.4091 0.00000 173 2.5492 0.00000 174 2.5956 0.00000 175 2.6311 0.00000 176 2.7230 0.00000 177 2.8895 0.00000 178 2.9945 0.00000 179 3.0599 0.00000 180 3.1230 0.00000 181 3.1759 0.00000 182 3.2174 0.00000 183 3.3880 0.00000 184 3.4147 0.00000 185 3.4573 0.00000 186 3.5951 0.00000 187 3.5979 0.00000 188 3.6366 0.00000 189 3.7671 0.00000 190 3.8881 0.00000 191 4.0760 0.00000 192 4.1038 0.00000 193 4.2400 0.00000 194 4.2811 0.00000 195 4.3423 0.00000 196 4.4507 0.00000 197 4.4529 0.00000 198 4.5044 0.00000 199 4.6015 0.00000 200 4.6740 0.00000 201 4.6850 0.00000 202 4.8482 0.00000 203 4.9206 0.00000 204 4.9923 0.00000 205 5.0224 0.00000 206 5.1594 0.00000 207 5.1951 0.00000 208 5.2376 0.00000 209 5.2773 0.00000 210 5.3081 0.00000 211 5.3254 0.00000 212 5.3787 0.00000 213 5.5351 0.00000 214 5.6017 0.00000 215 5.6517 0.00000 216 5.6587 0.00000 217 5.7385 0.00000 218 5.7788 0.00000 219 5.7938 0.00000 220 5.8470 0.00000 221 5.9030 0.00000 222 5.9165 0.00000 223 5.9833 0.00000 224 6.0470 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5638 2.00000 2 -28.5638 2.00000 3 -26.0664 2.00000 4 -26.0664 2.00000 5 -25.6796 2.00000 6 -25.6796 2.00000 7 -25.5640 2.00000 8 -25.5640 2.00000 9 -25.2669 2.00000 10 -25.2669 2.00000 11 -25.1363 2.00000 12 -25.1363 2.00000 13 -24.9282 2.00000 14 -24.9282 2.00000 15 -24.6678 2.00000 16 -24.6678 2.00000 17 -24.4171 2.00000 18 -24.4171 2.00000 19 -24.3823 2.00000 20 -24.3823 2.00000 21 -24.1237 2.00000 22 -24.1237 2.00000 23 -23.3199 2.00000 24 -23.3199 2.00000 25 -23.1860 2.00000 26 -23.1860 2.00000 27 -22.3327 2.00000 28 -22.3327 2.00000 29 -21.9794 2.00000 30 -21.9794 2.00000 31 -21.5895 2.00000 32 -21.5895 2.00000 33 -21.4830 2.00000 34 -21.4830 2.00000 35 -20.7924 2.00000 36 -20.7924 2.00000 37 -20.6488 2.00000 38 -20.6488 2.00000 39 -20.4797 2.00000 40 -20.4797 2.00000 41 -14.7277 2.00000 42 -14.7277 2.00000 43 -13.8645 2.00000 44 -13.8645 2.00000 45 -13.6751 2.00000 46 -13.6751 2.00000 47 -13.5115 2.00000 48 -13.5115 2.00000 49 -12.9329 2.00000 50 -12.9329 2.00000 51 -12.8298 2.00000 52 -12.8298 2.00000 53 -12.6944 2.00000 54 -12.6944 2.00000 55 -11.8955 2.00000 56 -11.8955 2.00000 57 -11.7428 2.00000 58 -11.7428 2.00000 59 -11.4869 2.00000 60 -11.4869 2.00000 61 -11.1443 2.00000 62 -11.1443 2.00000 63 -11.0849 2.00000 64 -11.0849 2.00000 65 -10.8400 2.00000 66 -10.8400 2.00000 67 -10.7920 2.00000 68 -10.7920 2.00000 69 -10.5042 2.00000 70 -10.5042 2.00000 71 -10.3521 2.00000 72 -10.3521 2.00000 73 -10.2494 2.00000 74 -10.2494 2.00000 75 -10.1162 2.00000 76 -10.1162 2.00000 77 -9.8430 2.00000 78 -9.8430 2.00000 79 -9.8326 2.00000 80 -9.8326 2.00000 81 -9.7810 2.00000 82 -9.7810 2.00000 83 -9.4120 2.00000 84 -9.4120 2.00000 85 -9.1583 2.00000 86 -9.1583 2.00000 87 -8.7255 2.00000 88 -8.7255 2.00000 89 -8.5581 2.00000 90 -8.5581 2.00000 91 -8.4341 2.00000 92 -8.4341 2.00000 93 -8.3681 2.00000 94 -8.3681 2.00000 95 -8.2583 2.00000 96 -8.2583 2.00000 97 -8.1448 2.00000 98 -8.1448 2.00000 99 -8.0152 2.00000 100 -8.0152 2.00000 101 -8.0136 2.00000 102 -8.0136 2.00000 103 -7.9090 2.00000 104 -7.9090 2.00000 105 -7.8555 2.00000 106 -7.8555 2.00000 107 -7.7816 2.00000 108 -7.7816 2.00000 109 -7.7219 2.00000 110 -7.7219 2.00000 111 -7.5620 2.00000 112 -7.5620 2.00000 113 -7.5394 2.00000 114 -7.5394 2.00000 115 -7.4230 2.00000 116 -7.4230 2.00000 117 -7.0708 2.00000 118 -7.0708 2.00000 119 -6.8839 2.00000 120 -6.8839 2.00000 121 -6.7496 2.00000 122 -6.7496 2.00000 123 -6.6098 2.00000 124 -6.6098 2.00000 125 -6.3910 2.00000 126 -6.3910 2.00000 127 -6.3085 2.00000 128 -6.3085 2.00000 129 -6.2571 2.00000 130 -6.2571 2.00000 131 -6.0579 2.00000 132 -6.0579 2.00000 133 -5.4319 2.00000 134 -5.4319 2.00000 135 -5.3238 2.00000 136 -5.3238 2.00000 137 -5.2132 2.00000 138 -5.2132 2.00000 139 -4.9359 2.00000 140 -4.9359 2.00000 141 -4.6667 2.00000 142 -4.6667 2.00000 143 -4.5798 2.00000 144 -4.5798 2.00000 145 -4.3689 2.00000 146 -4.3689 2.00000 147 -4.2544 2.00000 148 -4.2544 2.00000 149 -4.1439 2.00000 150 -4.1439 2.00000 151 -4.0770 2.00000 152 -4.0770 2.00000 153 -3.6922 2.00000 154 -3.6922 2.00000 155 -2.7512 2.00000 156 -2.7512 2.00000 157 -2.6357 2.00000 158 -2.6357 2.00000 159 -2.4195 2.00000 160 -2.4195 2.00000 161 -0.8143 0.00000 162 -0.8143 0.00000 163 0.6208 0.00000 164 0.6208 0.00000 165 1.5221 0.00000 166 1.5221 0.00000 167 1.6888 0.00000 168 1.6888 0.00000 169 2.0596 0.00000 170 2.0596 0.00000 171 2.3414 0.00000 172 2.3414 0.00000 173 2.6507 0.00000 174 2.6507 0.00000 175 2.6747 0.00000 176 2.6747 0.00000 177 2.9081 0.00000 178 2.9081 0.00000 179 3.0347 0.00000 180 3.0347 0.00000 181 3.1358 0.00000 182 3.1358 0.00000 183 3.3256 0.00000 184 3.3256 0.00000 185 3.4940 0.00000 186 3.4940 0.00000 187 3.6220 0.00000 188 3.6220 0.00000 189 3.8391 0.00000 190 3.8391 0.00000 191 3.9927 0.00000 192 3.9927 0.00000 193 4.3111 0.00000 194 4.3111 0.00000 195 4.4002 0.00000 196 4.4002 0.00000 197 4.4973 0.00000 198 4.4973 0.00000 199 4.6091 0.00000 200 4.6091 0.00000 201 4.7938 0.00000 202 4.7938 0.00000 203 4.9259 0.00000 204 4.9259 0.00000 205 5.0105 0.00000 206 5.0105 0.00000 207 5.2094 0.00000 208 5.2094 0.00000 209 5.3411 0.00000 210 5.3411 0.00000 211 5.4438 0.00000 212 5.4438 0.00000 213 5.5166 0.00000 214 5.5166 0.00000 215 5.6191 0.00000 216 5.6191 0.00000 217 5.7591 0.00000 218 5.7591 0.00000 219 5.9144 0.00000 220 5.9144 0.00000 221 5.9696 0.00000 222 5.9696 0.00000 223 6.0440 0.00000 224 6.0440 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5623 2.00000 2 -28.5611 2.00000 3 -26.0661 2.00000 4 -26.0622 2.00000 5 -25.6866 2.00000 6 -25.6562 2.00000 7 -25.6016 2.00000 8 -25.5618 2.00000 9 -25.2538 2.00000 10 -25.2520 2.00000 11 -25.1629 2.00000 12 -25.1491 2.00000 13 -24.9312 2.00000 14 -24.9237 2.00000 15 -24.7325 2.00000 16 -24.7167 2.00000 17 -24.4857 2.00000 18 -24.4597 2.00000 19 -24.2604 2.00000 20 -24.2507 2.00000 21 -24.1239 2.00000 22 -24.1110 2.00000 23 -23.3271 2.00000 24 -23.3124 2.00000 25 -23.1876 2.00000 26 -23.1860 2.00000 27 -22.3363 2.00000 28 -22.3251 2.00000 29 -22.0148 2.00000 30 -21.9922 2.00000 31 -21.6564 2.00000 32 -21.5153 2.00000 33 -21.4471 2.00000 34 -21.4448 2.00000 35 -20.8799 2.00000 36 -20.7472 2.00000 37 -20.6639 2.00000 38 -20.6209 2.00000 39 -20.5084 2.00000 40 -20.4599 2.00000 41 -14.7861 2.00000 42 -14.7488 2.00000 43 -13.8836 2.00000 44 -13.8763 2.00000 45 -13.7813 2.00000 46 -13.7293 2.00000 47 -13.4475 2.00000 48 -13.4393 2.00000 49 -13.1376 2.00000 50 -13.1060 2.00000 51 -12.8556 2.00000 52 -12.8334 2.00000 53 -12.5729 2.00000 54 -12.5437 2.00000 55 -11.8793 2.00000 56 -11.7820 2.00000 57 -11.7300 2.00000 58 -11.6774 2.00000 59 -11.4769 2.00000 60 -11.3410 2.00000 61 -11.1691 2.00000 62 -11.1218 2.00000 63 -11.1194 2.00000 64 -11.0599 2.00000 65 -10.8459 2.00000 66 -10.8256 2.00000 67 -10.7923 2.00000 68 -10.7335 2.00000 69 -10.5343 2.00000 70 -10.3652 2.00000 71 -10.3335 2.00000 72 -10.2408 2.00000 73 -10.2140 2.00000 74 -10.2002 2.00000 75 -10.1385 2.00000 76 -10.1374 2.00000 77 -10.0058 2.00000 78 -9.9593 2.00000 79 -9.8136 2.00000 80 -9.7674 2.00000 81 -9.7387 2.00000 82 -9.7211 2.00000 83 -9.4877 2.00000 84 -9.4061 2.00000 85 -9.2411 2.00000 86 -9.0439 2.00000 87 -8.7555 2.00000 88 -8.7410 2.00000 89 -8.6595 2.00000 90 -8.6429 2.00000 91 -8.4460 2.00000 92 -8.4124 2.00000 93 -8.3408 2.00000 94 -8.3369 2.00000 95 -8.2514 2.00000 96 -8.2324 2.00000 97 -8.1602 2.00000 98 -8.1443 2.00000 99 -8.1124 2.00000 100 -8.1072 2.00000 101 -8.0822 2.00000 102 -7.9856 2.00000 103 -7.9800 2.00000 104 -7.8715 2.00000 105 -7.8441 2.00000 106 -7.8002 2.00000 107 -7.7927 2.00000 108 -7.6997 2.00000 109 -7.6930 2.00000 110 -7.6611 2.00000 111 -7.6136 2.00000 112 -7.5948 2.00000 113 -7.5477 2.00000 114 -7.5148 2.00000 115 -7.4467 2.00000 116 -7.3156 2.00000 117 -7.1155 2.00000 118 -6.9982 2.00000 119 -6.9869 2.00000 120 -6.8162 2.00000 121 -6.7806 2.00000 122 -6.7454 2.00000 123 -6.6607 2.00000 124 -6.5136 2.00000 125 -6.4473 2.00000 126 -6.4062 2.00000 127 -6.4018 2.00000 128 -6.3513 2.00000 129 -6.2535 2.00000 130 -6.2317 2.00000 131 -6.1244 2.00000 132 -6.1143 2.00000 133 -5.5256 2.00000 134 -5.4435 2.00000 135 -5.3571 2.00000 136 -5.2637 2.00000 137 -5.1854 2.00000 138 -5.1581 2.00000 139 -4.9745 2.00000 140 -4.8779 2.00000 141 -4.6972 2.00000 142 -4.6962 2.00000 143 -4.6089 2.00000 144 -4.5880 2.00000 145 -4.4912 2.00000 146 -4.3555 2.00000 147 -4.2338 2.00000 148 -4.2188 2.00000 149 -4.1635 2.00000 150 -4.1444 2.00000 151 -4.1019 2.00000 152 -3.9752 2.00000 153 -3.7037 2.00000 154 -3.6574 2.00000 155 -2.7553 2.00000 156 -2.7493 2.00000 157 -2.6767 2.00000 158 -2.5869 2.00000 159 -2.4371 2.00000 160 -2.3949 2.00000 161 -0.5179 0.00000 162 -0.4886 0.00000 163 0.4549 0.00000 164 0.5549 0.00000 165 1.1327 0.00000 166 1.2015 0.00000 167 1.7573 0.00000 168 1.9506 0.00000 169 2.0873 0.00000 170 2.1543 0.00000 171 2.2744 0.00000 172 2.4235 0.00000 173 2.5680 0.00000 174 2.5820 0.00000 175 2.7903 0.00000 176 2.7922 0.00000 177 2.8940 0.00000 178 2.9714 0.00000 179 3.1011 0.00000 180 3.1297 0.00000 181 3.2267 0.00000 182 3.2377 0.00000 183 3.3908 0.00000 184 3.3990 0.00000 185 3.4488 0.00000 186 3.5696 0.00000 187 3.6115 0.00000 188 3.6812 0.00000 189 3.7250 0.00000 190 3.7602 0.00000 191 3.9638 0.00000 192 4.0278 0.00000 193 4.1585 0.00000 194 4.2152 0.00000 195 4.2983 0.00000 196 4.3996 0.00000 197 4.5569 0.00000 198 4.5575 0.00000 199 4.6890 0.00000 200 4.7002 0.00000 201 4.8163 0.00000 202 4.8239 0.00000 203 4.8575 0.00000 204 4.8920 0.00000 205 4.9784 0.00000 206 5.0691 0.00000 207 5.1123 0.00000 208 5.1754 0.00000 209 5.2622 0.00000 210 5.3639 0.00000 211 5.3986 0.00000 212 5.4601 0.00000 213 5.5388 0.00000 214 5.5504 0.00000 215 5.5814 0.00000 216 5.5823 0.00000 217 5.6669 0.00000 218 5.6989 0.00000 219 5.7383 0.00000 220 5.8023 0.00000 221 5.8117 0.00000 222 5.8973 0.00000 223 5.9242 0.00000 224 5.9846 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.972 0.001 0.009 -0.008 0.003 0.019 -0.016 0.000 0.001 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.009 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.911 -0.002 0.002 10.347 0.001 0.003 10.347 -0.001 -0.002 14.568 -0.002 -0.003 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.004 -0.016 -0.002 0.002 10.347 -0.003 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.001 0.001 0.006 0.002 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.000 0.000 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.005 -0.030 0.024 0.000 0.003 -0.004 0.005 0.016 -0.008 -0.017 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.005 -0.000 0.097 0.008 0.003 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.010 -0.030 0.001 0.008 0.099 -0.010 -0.001 -0.011 0.001 -0.007 -0.003 0.001 0.013 -0.005 0.024 -0.002 0.003 -0.010 0.113 -0.000 0.001 -0.012 -0.008 -0.005 0.005 -0.013 0.005 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.003 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.005 -0.000 0.001 -0.007 -0.008 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.016 -0.001 -0.000 -0.003 -0.005 -0.000 0.000 0.000 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.006 -0.002 0.044 -0.013 0.015 -0.001 -0.010 -0.005 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288181 Edisp (eV): -5.45542 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81873.90312 82350.78996-88973.97297 -390.77413 221.51232 546.99905 Hartree 86605.71980 86967.82527-81100.22798 -256.34929 86.97212 318.79152 E(xc) -1471.33837 -1470.70546 -1474.02885 -0.63807 0.60291 1.60442 Local ************************165709.34752 634.88881 -266.98332 -825.58676 n-local -841.83282 -835.54391 -859.38051 -1.82954 -2.60064 1.80318 augment 207.69237 208.10092 219.93340 0.67284 -2.82680 -2.34312 Kinetic 6079.64425 6074.44028 6269.78419 12.18795 -36.74757 -40.26271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80080 -6.84160 -5.88865 0.11626 -0.13061 0.07350 ------------------------------------------------------------------------------------- Total 5.88994 2.88447 -1.69520 -1.72517 -0.20159 1.07909 in kB 5.08421 2.48988 -1.46330 -1.48917 -0.17401 0.93148 external pressure = 2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.403E+01 -.287E+01 0.153E+03 -.317E+01 0.269E+01 -.154E+03 -.876E+00 0.148E+00 0.988E+00 0.236E-03 0.747E-04 0.442E-04 0.403E+01 -.287E+01 0.153E+03 -.317E+01 0.269E+01 -.154E+03 -.876E+00 0.148E+00 0.988E+00 0.236E-03 0.747E-04 0.442E-04 -.463E+01 0.147E+01 -.289E+03 0.451E+01 -.197E+01 0.288E+03 0.121E+00 0.562E+00 0.125E+01 0.103E-03 -.138E-03 -.222E-03 -.463E+01 0.147E+01 -.289E+03 0.451E+01 -.197E+01 0.288E+03 0.121E+00 0.562E+00 0.125E+01 0.103E-03 -.138E-03 -.222E-03 -.415E+01 -.135E+01 -.299E+03 0.366E+01 0.305E+01 0.294E+03 0.425E+00 -.178E+01 0.593E+01 0.193E-03 0.553E-03 -.279E-02 -.359E+01 0.508E+01 0.992E+03 0.201E+01 -.576E+01 -.996E+03 0.162E+01 0.712E+00 0.441E+01 0.431E-03 0.116E-02 -.168E-02 -.415E+01 -.135E+01 -.299E+03 0.366E+01 0.305E+01 0.294E+03 0.425E+00 -.178E+01 0.593E+01 0.193E-03 0.553E-03 -.279E-02 -.359E+01 0.508E+01 0.992E+03 0.201E+01 -.576E+01 -.996E+03 0.162E+01 0.712E+00 0.441E+01 0.431E-03 0.116E-02 -.168E-02 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.222E+03 -.360E+02 0.230E+02 0.701E+01 0.418E-03 0.775E-03 -.193E-02 0.212E+03 -.109E+03 0.123E+04 -.248E+03 0.131E+03 -.125E+04 0.361E+02 -.214E+02 0.269E+02 -.551E-03 -.351E-02 -.792E-03 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.222E+03 -.360E+02 0.230E+02 0.701E+01 0.418E-03 0.775E-03 -.193E-02 0.212E+03 -.109E+03 0.123E+04 -.248E+03 0.131E+03 -.125E+04 0.361E+02 -.214E+02 0.269E+02 -.551E-03 -.351E-02 -.792E-03 0.109E+02 -.807E+02 -.886E+03 -.120E+02 0.904E+02 0.916E+03 0.118E+01 -.962E+01 -.304E+02 -.994E-03 0.399E-03 -.135E-02 -.310E+02 0.232E+03 0.122E+04 0.372E+02 -.273E+03 -.125E+04 -.619E+01 0.412E+02 0.271E+02 0.219E-02 -.767E-03 -.274E-02 0.109E+02 -.807E+02 -.886E+03 -.120E+02 0.904E+02 0.916E+03 0.118E+01 -.962E+01 -.304E+02 -.994E-03 0.399E-03 -.135E-02 -.310E+02 0.232E+03 0.122E+04 0.372E+02 -.273E+03 -.125E+04 -.619E+01 0.412E+02 0.271E+02 0.219E-02 -.767E-03 -.274E-02 -.219E+02 -.213E+03 0.500E+01 0.263E+02 0.255E+03 -.341E+02 -.433E+01 -.421E+02 0.292E+02 -.101E-02 0.167E-02 -.795E-03 0.800E+02 0.740E+02 0.443E+03 -.886E+02 -.842E+02 -.412E+03 0.857E+01 0.102E+02 -.318E+02 0.162E-02 -.291E-02 0.114E-02 -.219E+02 -.213E+03 0.500E+01 0.263E+02 0.255E+03 -.341E+02 -.433E+01 -.421E+02 0.292E+02 -.101E-02 0.167E-02 -.795E-03 0.800E+02 0.740E+02 0.443E+03 -.886E+02 -.842E+02 -.412E+03 0.857E+01 0.102E+02 -.318E+02 0.162E-02 -.291E-02 0.114E-02 0.172E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.169E+03 0.347E+02 0.249E+02 0.134E+02 -.696E-03 0.189E-02 -.352E-02 -.223E+03 -.125E+03 0.104E+04 0.256E+03 0.148E+03 -.105E+04 -.329E+02 -.231E+02 0.757E+01 -.746E-03 -.551E-04 -.142E-02 0.172E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.169E+03 0.347E+02 0.249E+02 0.134E+02 -.696E-03 0.189E-02 -.352E-02 -.223E+03 -.125E+03 0.104E+04 0.256E+03 0.148E+03 -.105E+04 -.329E+02 -.231E+02 0.757E+01 -.746E-03 -.551E-04 -.142E-02 -.315E+01 -.168E+02 0.179E+03 -.131E+02 0.414E+01 -.211E+03 0.162E+02 0.127E+02 0.320E+02 -.250E-02 -.197E-02 0.489E-03 0.172E+02 0.166E+02 0.651E+03 -.172E+02 -.162E+02 -.620E+03 -.174E-01 -.369E+00 -.312E+02 0.431E-02 -.254E-02 -.222E-02 -.315E+01 -.168E+02 0.179E+03 -.131E+02 0.414E+01 -.211E+03 0.162E+02 0.127E+02 0.320E+02 -.250E-02 -.197E-02 0.489E-03 0.172E+02 0.166E+02 0.651E+03 -.172E+02 -.162E+02 -.620E+03 -.174E-01 -.369E+00 -.312E+02 0.431E-02 -.254E-02 -.222E-02 -.257E+02 0.642E+02 0.124E+03 0.529E+02 -.906E+02 -.106E+03 -.272E+02 0.264E+02 -.181E+02 -.137E-02 0.797E-03 -.392E-02 0.548E+02 -.469E+02 0.789E+03 -.816E+02 0.579E+02 -.783E+03 0.268E+02 -.110E+02 -.567E+01 0.556E-03 -.468E-03 -.690E-03 -.257E+02 0.642E+02 0.124E+03 0.529E+02 -.906E+02 -.106E+03 -.272E+02 0.264E+02 -.181E+02 -.137E-02 0.797E-03 -.392E-02 0.548E+02 -.469E+02 0.789E+03 -.816E+02 0.579E+02 -.783E+03 0.268E+02 -.110E+02 -.567E+01 0.556E-03 -.468E-03 -.690E-03 0.547E+02 -.263E+02 0.180E+03 -.778E+02 0.385E+02 -.152E+03 0.231E+02 -.122E+02 -.280E+02 -.259E-02 0.467E-03 -.279E-03 -.502E+02 -.192E+02 0.492E+03 0.375E+02 0.671E+01 -.463E+03 0.128E+02 0.125E+02 -.286E+02 0.160E-02 0.252E-02 0.825E-03 0.547E+02 -.263E+02 0.180E+03 -.778E+02 0.385E+02 -.152E+03 0.231E+02 -.122E+02 -.280E+02 -.259E-02 0.467E-03 -.279E-03 -.502E+02 -.192E+02 0.492E+03 0.375E+02 0.671E+01 -.463E+03 0.128E+02 0.125E+02 -.286E+02 0.160E-02 0.252E-02 0.825E-03 -.436E+01 -.131E+01 -.813E+03 -.131E+02 0.374E+01 0.841E+03 0.175E+02 -.237E+01 -.280E+02 0.908E-03 -.193E-02 -.123E-02 0.486E+02 -.738E+01 -.110E+04 -.674E+02 0.225E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.250E-02 -.208E-03 0.104E-02 -.436E+01 -.131E+01 -.813E+03 -.131E+02 0.374E+01 0.841E+03 0.175E+02 -.237E+01 -.280E+02 0.908E-03 -.193E-02 -.123E-02 0.486E+02 -.738E+01 -.110E+04 -.674E+02 0.225E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.250E-02 -.208E-03 0.104E-02 -.269E+01 -.289E+01 -.737E+03 0.206E+02 0.587E+01 0.764E+03 -.180E+02 -.291E+01 -.268E+02 -.396E-03 0.825E-03 -.223E-02 -.365E+02 0.871E+01 -.110E+04 0.557E+02 0.122E+02 0.112E+04 -.191E+02 -.209E+02 -.247E+02 -.474E-03 -.103E-02 -.236E-02 -.269E+01 -.289E+01 -.737E+03 0.206E+02 0.587E+01 0.764E+03 -.180E+02 -.291E+01 -.268E+02 -.396E-03 0.825E-03 -.223E-02 -.365E+02 0.871E+01 -.110E+04 0.557E+02 0.122E+02 0.112E+04 -.191E+02 -.209E+02 -.247E+02 -.474E-03 -.103E-02 -.236E-02 -.556E+02 -.298E+01 -.114E+04 0.950E+02 -.796E+01 0.113E+04 -.393E+02 0.108E+02 0.120E+02 0.174E-02 -.153E-03 0.373E-02 0.662E+01 -.831E+01 -.408E+03 -.527E+01 0.222E+02 0.434E+03 -.138E+01 -.139E+02 -.261E+02 0.103E-03 0.120E-02 -.466E-02 -.556E+02 -.298E+01 -.114E+04 0.950E+02 -.796E+01 0.113E+04 -.393E+02 0.108E+02 0.120E+02 0.174E-02 -.153E-03 0.373E-02 0.662E+01 -.831E+01 -.408E+03 -.527E+01 0.222E+02 0.434E+03 -.138E+01 -.139E+02 -.261E+02 0.103E-03 0.120E-02 -.466E-02 0.656E+01 -.642E+02 -.153E+02 -.814E+01 0.716E+02 0.193E+02 0.160E+01 -.730E+01 -.393E+01 0.116E-03 -.255E-03 -.357E-03 -.493E+01 0.258E+02 0.174E+03 0.742E+01 -.304E+02 -.179E+03 -.240E+01 0.452E+01 0.437E+01 0.304E-04 0.124E-03 -.441E-04 0.656E+01 -.642E+02 -.153E+02 -.814E+01 0.716E+02 0.193E+02 0.160E+01 -.730E+01 -.393E+01 0.116E-03 -.255E-03 -.357E-03 -.493E+01 0.258E+02 0.174E+03 0.742E+01 -.304E+02 -.179E+03 -.240E+01 0.452E+01 0.437E+01 0.304E-04 0.124E-03 -.441E-04 -.478E+02 0.225E+02 -.126E+02 0.539E+02 -.264E+02 0.164E+02 -.611E+01 0.392E+01 -.379E+01 -.272E-03 0.136E-03 -.324E-03 0.207E+02 -.112E+02 0.174E+03 -.242E+02 0.145E+02 -.178E+03 0.351E+01 -.338E+01 0.420E+01 0.882E-04 -.345E-04 -.243E-03 -.478E+02 0.225E+02 -.126E+02 0.539E+02 -.264E+02 0.164E+02 -.611E+01 0.392E+01 -.379E+01 -.272E-03 0.136E-03 -.324E-03 0.207E+02 -.112E+02 0.174E+03 -.242E+02 0.145E+02 -.178E+03 0.351E+01 -.338E+01 0.420E+01 0.882E-04 -.345E-04 -.243E-03 0.554E+02 0.282E+02 0.885E+02 -.611E+02 -.301E+02 -.939E+02 0.572E+01 0.195E+01 0.542E+01 0.461E-04 -.721E-06 0.327E-04 -.343E+02 -.218E+02 0.107E+03 0.406E+02 0.255E+02 -.106E+03 -.621E+01 -.376E+01 -.128E+01 -.795E-04 -.310E-04 0.691E-04 0.554E+02 0.282E+02 0.885E+02 -.611E+02 -.301E+02 -.939E+02 0.572E+01 0.195E+01 0.542E+01 0.461E-04 -.721E-06 0.327E-04 -.343E+02 -.218E+02 0.107E+03 0.406E+02 0.255E+02 -.106E+03 -.621E+01 -.376E+01 -.128E+01 -.795E-04 -.310E-04 0.691E-04 0.144E+02 -.625E+02 -.167E+01 -.161E+02 0.704E+02 0.369E+01 0.164E+01 -.786E+01 -.197E+01 -.615E-04 0.231E-04 -.332E-03 -.129E+02 0.314E+02 0.194E+03 0.140E+02 -.374E+02 -.199E+03 -.115E+01 0.611E+01 0.445E+01 0.473E-04 -.988E-04 -.252E-03 0.144E+02 -.625E+02 -.167E+01 -.161E+02 0.704E+02 0.369E+01 0.164E+01 -.786E+01 -.197E+01 -.615E-04 0.231E-04 -.332E-03 -.129E+02 0.314E+02 0.194E+03 0.140E+02 -.374E+02 -.199E+03 -.115E+01 0.611E+01 0.445E+01 0.473E-04 -.988E-04 -.252E-03 -.729E+02 -.118E+02 0.636E+02 0.807E+02 0.123E+02 -.657E+02 -.778E+01 -.606E+00 0.206E+01 0.682E-04 0.118E-03 -.509E-04 0.327E+01 -.628E+01 0.156E+03 -.674E+01 0.681E+01 -.161E+03 0.349E+01 -.523E+00 0.466E+01 -.213E-05 0.101E-03 -.151E-03 -.729E+02 -.118E+02 0.636E+02 0.807E+02 0.123E+02 -.657E+02 -.778E+01 -.606E+00 0.206E+01 0.682E-04 0.118E-03 -.509E-04 0.327E+01 -.628E+01 0.156E+03 -.674E+01 0.681E+01 -.161E+03 0.349E+01 -.523E+00 0.466E+01 -.213E-05 0.101E-03 -.151E-03 0.270E+02 0.264E+02 0.792E+02 -.290E+02 -.305E+02 -.829E+02 0.204E+01 0.411E+01 0.370E+01 -.184E-03 0.403E-04 0.111E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.365E+02 -.117E+03 -.680E+01 -.371E+01 0.200E+01 -.669E-04 -.122E-03 0.175E-03 0.270E+02 0.264E+02 0.792E+02 -.290E+02 -.305E+02 -.829E+02 0.204E+01 0.411E+01 0.370E+01 -.184E-03 0.403E-04 0.111E-03 -.594E+02 -.328E+02 0.115E+03 0.662E+02 0.365E+02 -.117E+03 -.680E+01 -.371E+01 0.200E+01 -.669E-04 -.122E-03 0.175E-03 0.288E+00 -.198E+02 -.517E+02 -.123E+01 0.240E+02 0.463E+02 0.962E+00 -.425E+01 0.541E+01 0.160E-03 0.688E-04 -.546E-03 0.228E+02 0.593E+02 -.136E+03 -.236E+02 -.662E+02 0.133E+03 0.759E+00 0.688E+01 0.332E+01 -.207E-03 0.112E-03 -.111E-03 0.288E+00 -.198E+02 -.517E+02 -.123E+01 0.240E+02 0.463E+02 0.962E+00 -.425E+01 0.541E+01 0.160E-03 0.688E-04 -.546E-03 0.228E+02 0.593E+02 -.136E+03 -.236E+02 -.662E+02 0.133E+03 0.759E+00 0.688E+01 0.332E+01 -.207E-03 0.112E-03 -.111E-03 -.487E+02 0.159E+02 -.112E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.146E+01 0.238E-04 0.464E-04 -.360E-03 -.456E+02 -.203E+02 -.149E+03 0.518E+02 0.227E+02 0.146E+03 -.612E+01 -.242E+01 0.312E+01 0.194E-04 0.149E-03 -.176E-03 -.487E+02 0.159E+02 -.112E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.146E+01 0.238E-04 0.464E-04 -.360E-03 -.456E+02 -.203E+02 -.149E+03 0.518E+02 0.227E+02 0.146E+03 -.612E+01 -.242E+01 0.312E+01 0.194E-04 0.149E-03 -.176E-03 0.494E+02 0.148E+02 -.103E+03 -.557E+02 -.189E+02 0.101E+03 0.630E+01 0.412E+01 0.131E+01 -.217E-03 -.785E-04 -.445E-03 0.476E+02 -.136E+02 -.146E+03 -.538E+02 0.154E+02 0.142E+03 0.620E+01 -.184E+01 0.351E+01 0.132E-03 -.129E-03 -.190E-03 0.494E+02 0.148E+02 -.103E+03 -.557E+02 -.189E+02 0.101E+03 0.630E+01 0.412E+01 0.131E+01 -.217E-03 -.785E-04 -.445E-03 0.476E+02 -.136E+02 -.146E+03 -.538E+02 0.154E+02 0.142E+03 0.620E+01 -.184E+01 0.351E+01 0.132E-03 -.129E-03 -.190E-03 -.317E+01 -.151E+02 -.367E+02 0.438E+01 0.190E+02 0.312E+02 -.121E+01 -.387E+01 0.552E+01 -.701E-04 0.829E-04 -.482E-03 -.163E+02 0.697E+02 -.167E+03 0.167E+02 -.774E+02 0.166E+03 -.474E+00 0.775E+01 0.128E+01 0.787E-04 0.317E-04 -.605E-04 -.317E+01 -.151E+02 -.367E+02 0.438E+01 0.190E+02 0.312E+02 -.121E+01 -.387E+01 0.552E+01 -.701E-04 0.829E-04 -.482E-03 -.163E+02 0.697E+02 -.167E+03 0.167E+02 -.774E+02 0.166E+03 -.474E+00 0.775E+01 0.128E+01 0.787E-04 0.317E-04 -.605E-04 0.278E+02 -.723E+02 -.187E+03 -.310E+02 0.799E+02 0.186E+03 0.321E+01 -.761E+01 0.867E+00 0.203E-03 -.646E-04 0.426E-03 0.401E+02 0.118E+02 -.211E+01 -.467E+02 -.134E+02 -.214E+01 0.667E+01 0.162E+01 0.421E+01 -.238E-05 -.146E-03 -.523E-03 0.278E+02 -.723E+02 -.187E+03 -.310E+02 0.799E+02 0.186E+03 0.321E+01 -.761E+01 0.867E+00 0.203E-03 -.646E-04 0.426E-03 0.401E+02 0.118E+02 -.211E+01 -.467E+02 -.134E+02 -.214E+01 0.667E+01 0.162E+01 0.421E+01 -.238E-05 -.146E-03 -.523E-03 0.508E+02 0.410E+02 -.239E+03 -.559E+02 -.456E+02 0.244E+03 0.510E+01 0.460E+01 -.487E+01 0.553E-04 -.444E-04 0.603E-03 -.330E+02 0.175E+02 -.759E+01 0.394E+02 -.199E+02 0.351E+01 -.633E+01 0.236E+01 0.401E+01 -.167E-04 0.513E-04 -.573E-03 0.508E+02 0.410E+02 -.239E+03 -.559E+02 -.456E+02 0.244E+03 0.510E+01 0.460E+01 -.487E+01 0.553E-04 -.444E-04 0.603E-03 -.330E+02 0.175E+02 -.759E+01 0.394E+02 -.199E+02 0.351E+01 -.633E+01 0.236E+01 0.401E+01 -.167E-04 0.513E-04 -.573E-03 ----------------------------------------------------------------------------------------------- -.183E+02 0.171E+02 0.188E+03 -.725E-12 -.153E-12 0.293E-11 0.183E+02 -.171E+02 -.188E+03 0.961E-03 -.654E-02 -.627E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02417 -0.18227 15.16667 -0.004177 -0.019050 -0.096441 3.58106 4.76802 15.16667 -0.004177 -0.019050 -0.096441 6.73193 9.18549 21.21437 -0.020936 0.056715 0.053704 3.12670 4.23520 21.21437 -0.020936 0.056715 0.053704 3.16347 8.18120 19.00818 -0.059522 -0.087817 0.008316 4.14218 1.33020 12.86631 0.050956 0.037675 0.023159 6.76871 3.23090 19.00818 -0.059522 -0.087817 0.008316 0.53695 6.28049 12.86631 0.050956 0.037675 0.023159 0.79443 2.40782 18.90224 -0.025656 0.039069 -0.004239 6.64555 7.01905 12.24588 0.002836 -0.034607 0.019488 4.39967 7.35811 18.90224 -0.025656 0.039069 -0.004239 3.04032 2.06876 12.24588 0.002836 -0.034607 0.019488 3.09901 8.66405 20.50721 0.041185 0.018871 -0.026084 4.41779 0.03168 12.24075 -0.042600 0.098751 0.051161 6.70424 3.71375 20.50721 0.041185 0.018871 -0.026084 0.81255 4.98197 12.24075 -0.042600 0.098751 0.051161 3.19744 9.37648 18.19641 0.017057 0.052590 0.018017 3.75300 1.03406 14.35045 0.026093 0.006825 -0.109937 6.80267 4.42618 18.19641 0.017057 0.052590 0.018017 0.14777 5.98436 14.35045 0.026093 0.006825 -0.109937 1.98056 7.32340 18.77085 0.001647 -0.025964 0.004295 5.37814 2.18886 12.91147 -0.034342 -0.023099 0.003627 5.58579 2.37310 18.77085 0.001647 -0.025964 0.004295 1.77291 7.13915 12.91147 -0.034342 -0.023099 0.003627 1.23768 0.59844 16.65067 -0.006279 0.022706 0.069286 5.77121 8.67184 14.04606 -0.065237 0.072265 0.085195 4.84291 5.54874 16.65067 -0.006279 0.022706 0.069286 2.16597 3.72155 14.04606 -0.065237 0.072265 0.085195 1.89275 4.95138 16.47497 -0.035451 -0.020845 -0.034189 5.07471 4.66507 13.85750 -0.071525 0.017126 0.102008 5.49799 0.00108 16.47497 -0.035451 -0.020845 -0.034189 1.46948 9.61536 13.85750 -0.071525 0.017126 0.102008 0.69624 7.84405 16.00352 -0.016854 -0.018976 -0.004209 6.96418 1.91993 14.85063 0.022190 0.008399 0.002983 4.30147 2.89375 16.00352 -0.016854 -0.018976 -0.004209 3.35894 6.87023 14.85063 0.022190 0.008399 0.002983 1.10809 0.58821 20.78118 0.028972 0.052121 -0.013747 1.00403 7.81384 21.92552 -0.011880 0.019220 0.016755 4.71333 5.53850 20.78118 0.028972 0.052121 -0.013747 4.60926 2.86354 21.92552 -0.011880 0.019220 0.016755 1.54941 5.50016 20.55093 -0.038370 0.058912 -0.047728 1.61511 3.00789 21.99254 0.050920 0.012362 0.012705 5.15465 0.54986 20.55093 -0.038370 0.058912 -0.047728 5.22034 7.95819 21.99254 0.050920 0.012362 0.012705 2.87333 5.35888 23.05454 0.076331 -0.109644 -0.039212 3.21749 3.41715 19.38586 -0.020897 0.000154 -0.027894 6.47857 0.40858 23.05454 0.076331 -0.109644 -0.039212 6.82273 8.36745 19.38586 -0.020897 0.000154 -0.027894 1.06937 1.43213 17.11903 -0.003976 0.038732 -0.023013 6.14265 7.99383 13.38968 0.092001 -0.100341 -0.072332 4.67461 6.38242 17.11903 -0.003976 0.038732 -0.023013 2.53742 3.04354 13.38968 0.092001 -0.100341 -0.072332 1.96437 0.14567 17.12277 0.015552 -0.018017 0.017048 5.22006 9.21863 13.38022 0.010660 -0.082584 0.007213 5.56961 5.09597 17.12277 0.015552 -0.018017 0.017048 1.61482 4.26834 13.38022 0.010660 -0.082584 0.007213 1.18927 4.73071 15.82106 0.020583 0.083513 -0.022984 5.92613 5.15863 14.02192 -0.012745 -0.069166 -0.039332 4.79451 9.68101 15.82106 0.020583 0.083513 -0.022984 2.32089 0.20833 14.02192 -0.012745 -0.069166 -0.039332 1.68923 5.88194 16.69697 0.006130 0.030234 0.024909 5.24198 3.86658 13.28999 -0.007306 0.024926 0.024689 5.29447 0.93165 16.69697 0.006130 0.030234 0.024909 1.63675 8.81687 13.28999 -0.007306 0.024926 0.024689 1.64275 7.91290 15.74791 0.001793 -0.039696 -0.027929 6.34746 2.01823 14.02279 0.004364 0.013057 -0.019763 5.24798 2.96261 15.74791 0.001793 -0.039696 -0.027929 2.74223 6.96852 14.02279 0.004364 0.013057 -0.019763 0.37054 7.11872 15.33493 0.017964 -0.014978 -0.015158 0.58928 2.37607 14.59469 -0.020276 -0.010191 -0.012718 3.97578 2.16843 15.33493 0.017964 -0.014978 -0.015158 4.19452 7.32637 14.59469 -0.020276 -0.010191 -0.012718 0.97572 1.20430 19.98864 0.008764 -0.027501 -0.018051 0.91266 6.92808 21.48510 0.021610 -0.016150 0.001635 4.58096 6.15459 19.98864 0.008764 -0.027501 -0.018051 4.51790 1.97779 21.48510 0.021610 -0.016150 0.001635 1.91244 0.03783 20.57461 -0.005917 -0.001932 -0.038110 1.84225 8.13706 21.48036 0.004870 -0.027587 0.019400 5.51767 4.98812 20.57461 -0.005917 -0.001932 -0.038110 5.44749 3.18676 21.48036 0.004870 -0.027587 0.019400 0.73409 4.96461 20.36891 0.030711 0.013318 0.016013 0.77532 3.24706 21.50412 -0.004950 0.005904 0.022563 4.33933 0.01432 20.36891 0.030711 0.013318 0.016013 4.38055 8.19736 21.50412 -0.004950 0.005904 0.022563 1.72036 6.07553 19.73256 0.008901 -0.024212 0.051987 1.67033 2.03634 21.81770 -0.033743 0.028886 -0.003659 5.32559 1.12524 19.73256 0.008901 -0.024212 0.051987 5.27557 6.98663 21.81770 -0.033743 0.028886 -0.003659 2.47363 6.24583 22.96001 -0.039059 -0.039474 0.021447 2.40798 3.21227 18.86559 -0.007022 -0.009846 -0.007316 6.07887 1.29553 22.96001 -0.039059 -0.039474 0.021447 6.01322 8.16257 18.86559 -0.007022 -0.009846 -0.007316 -1.34162 -0.10212 23.61640 0.007310 0.010577 0.063731 0.40569 8.06535 18.87982 0.019318 -0.001231 -0.037287 2.26362 4.84818 23.61640 0.007310 0.010577 0.063731 4.01093 3.11506 18.87982 0.019318 -0.001231 -0.037287 ----------------------------------------------------------------------------------- total drift: -0.001463 -0.002759 0.002677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0629603706 eV energy without entropy= -505.0629603706 energy(sigma->0) = -505.06296037 d Force = 0.7186181E-02[ 0.239E-02, 0.120E-01] d Energy = 0.7143801E-02 0.424E-04 d Force = 0.2910269E+01[ 0.303E+01, 0.279E+01] d Ewald = 0.2910295E+01-0.268E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 492( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1034081E-02 (-0.6077521E-01) number of electron 320.0000007 magnetization augmentation part 24.2939206 magnetization free energy = -0.499606496275E+03 energy without entropy= -0.499606496275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 492( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1209813E-02 (-0.1337367E-02) number of electron 320.0000007 magnetization augmentation part 24.2930788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.499607706088E+03 energy without entropy= -0.499607706088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 492( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7885398E-04 (-0.2492544E-04) number of electron 320.0000007 magnetization augmentation part 24.2933089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 0.9790 1.7608 free energy = -0.499607627234E+03 energy without entropy= -0.499607627234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 492( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1139878E-04 (-0.1919047E-04) number of electron 320.0000007 magnetization augmentation part 24.2936615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 2.2490 0.9963 0.9963 free energy = -0.499607615835E+03 energy without entropy= -0.499607615835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 492( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2304958E-05 (-0.3361035E-05) number of electron 320.0000007 magnetization augmentation part 24.2936615 magnetization free energy = -0.499607618140E+03 energy without entropy= -0.499607618140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6250 2 -41.6250 3 -44.6916 4 -44.6916 5-100.1117 6 -96.4919 7-100.1117 8 -96.4919 9 -79.8649 10 -75.9898 11 -79.8649 12 -75.9898 13 -80.2281 14 -76.0172 15 -80.2281 16 -76.0172 17 -79.4659 18 -76.4557 19 -79.4659 20 -76.4557 21 -79.7947 22 -76.3260 23 -79.7947 24 -76.3260 25 -78.5628 26 -76.8858 27 -78.5628 28 -76.8858 29 -78.4627 30 -76.8348 31 -78.4627 32 -76.8348 33 -77.6571 34 -77.4108 35 -77.6571 36 -77.4108 37 -80.7834 38 -80.7280 39 -80.7834 40 -80.7280 41 -80.7146 42 -80.6829 43 -80.7146 44 -80.6829 45 -81.3388 46 -79.9571 47 -81.3388 48 -79.9571 49 -42.5547 50 -39.8563 51 -42.5547 52 -39.8563 53 -42.2952 54 -39.7611 55 -42.2952 56 -39.7611 57 -41.9219 58 -40.1324 59 -41.9219 60 -40.1324 61 -42.2511 62 -40.1493 63 -42.2511 64 -40.1493 65 -41.6200 66 -39.9442 67 -41.6200 68 -39.9442 69 -40.2096 70 -41.0921 71 -40.2096 72 -41.0921 73 -43.6945 74 -44.2370 75 -43.6945 76 -44.2370 77 -44.1830 78 -44.0667 79 -44.1830 80 -44.0667 81 -44.2031 82 -44.0211 83 -44.2031 84 -44.0211 85 -43.5303 86 -44.2285 87 -43.5303 88 -44.2285 89 -45.0985 90 -43.3842 91 -45.0985 92 -43.3842 93 -45.1749 94 -43.2697 95 -45.1749 96 -43.2697 E-fermi : -2.0926 XC(G=0): -4.2185 alpha+bet : -3.1374 Fermi energy: -2.0925703455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5714 2.00000 2 -28.5529 2.00000 3 -26.0831 2.00000 4 -26.0548 2.00000 5 -25.7182 2.00000 6 -25.6374 2.00000 7 -25.5415 2.00000 8 -25.4770 2.00000 9 -25.4662 2.00000 10 -25.2341 2.00000 11 -25.1197 2.00000 12 -25.0730 2.00000 13 -24.9455 2.00000 14 -24.9202 2.00000 15 -24.6706 2.00000 16 -24.6671 2.00000 17 -24.4204 2.00000 18 -24.4152 2.00000 19 -24.3995 2.00000 20 -24.3611 2.00000 21 -24.1744 2.00000 22 -24.0770 2.00000 23 -23.3377 2.00000 24 -23.3105 2.00000 25 -23.1839 2.00000 26 -23.1812 2.00000 27 -22.3416 2.00000 28 -22.3286 2.00000 29 -21.9800 2.00000 30 -21.9774 2.00000 31 -21.6796 2.00000 32 -21.5337 2.00000 33 -21.4766 2.00000 34 -21.4200 2.00000 35 -20.9034 2.00000 36 -20.7199 2.00000 37 -20.6961 2.00000 38 -20.6125 2.00000 39 -20.5058 2.00000 40 -20.4494 2.00000 41 -14.8591 2.00000 42 -14.5058 2.00000 43 -13.9651 2.00000 44 -13.8699 2.00000 45 -13.8044 2.00000 46 -13.7684 2.00000 47 -13.5378 2.00000 48 -13.2352 2.00000 49 -12.9651 2.00000 50 -12.8886 2.00000 51 -12.8681 2.00000 52 -12.8372 2.00000 53 -12.6568 2.00000 54 -12.6371 2.00000 55 -11.9999 2.00000 56 -11.8900 2.00000 57 -11.8032 2.00000 58 -11.7093 2.00000 59 -11.6841 2.00000 60 -11.2477 2.00000 61 -11.1972 2.00000 62 -11.1105 2.00000 63 -11.0896 2.00000 64 -11.0158 2.00000 65 -10.8936 2.00000 66 -10.8449 2.00000 67 -10.7267 2.00000 68 -10.7134 2.00000 69 -10.5367 2.00000 70 -10.5346 2.00000 71 -10.3919 2.00000 72 -10.3339 2.00000 73 -10.2676 2.00000 74 -10.2243 2.00000 75 -10.2084 2.00000 76 -9.9959 2.00000 77 -9.9623 2.00000 78 -9.8601 2.00000 79 -9.8099 2.00000 80 -9.8095 2.00000 81 -9.7676 2.00000 82 -9.6801 2.00000 83 -9.5448 2.00000 84 -9.4404 2.00000 85 -9.0656 2.00000 86 -9.0239 2.00000 87 -8.8598 2.00000 88 -8.6793 2.00000 89 -8.5797 2.00000 90 -8.5481 2.00000 91 -8.4951 2.00000 92 -8.4563 2.00000 93 -8.3877 2.00000 94 -8.3757 2.00000 95 -8.3323 2.00000 96 -8.2398 2.00000 97 -8.2308 2.00000 98 -8.1270 2.00000 99 -8.0238 2.00000 100 -8.0072 2.00000 101 -8.0006 2.00000 102 -7.9589 2.00000 103 -7.9344 2.00000 104 -7.8776 2.00000 105 -7.8535 2.00000 106 -7.8492 2.00000 107 -7.7790 2.00000 108 -7.7785 2.00000 109 -7.7196 2.00000 110 -7.6837 2.00000 111 -7.5754 2.00000 112 -7.5692 2.00000 113 -7.5363 2.00000 114 -7.4840 2.00000 115 -7.4298 2.00000 116 -7.2410 2.00000 117 -7.1203 2.00000 118 -6.9627 2.00000 119 -6.9490 2.00000 120 -6.7771 2.00000 121 -6.7680 2.00000 122 -6.7469 2.00000 123 -6.6809 2.00000 124 -6.6680 2.00000 125 -6.4843 2.00000 126 -6.4346 2.00000 127 -6.3126 2.00000 128 -6.2958 2.00000 129 -6.2302 2.00000 130 -6.2093 2.00000 131 -6.0778 2.00000 132 -6.0252 2.00000 133 -5.4700 2.00000 134 -5.4343 2.00000 135 -5.3497 2.00000 136 -5.2958 2.00000 137 -5.2560 2.00000 138 -5.1591 2.00000 139 -5.0437 2.00000 140 -4.8157 2.00000 141 -4.7334 2.00000 142 -4.6817 2.00000 143 -4.5597 2.00000 144 -4.5418 2.00000 145 -4.3909 2.00000 146 -4.3650 2.00000 147 -4.2346 2.00000 148 -4.2252 2.00000 149 -4.2032 2.00000 150 -4.1268 2.00000 151 -4.0795 2.00000 152 -4.0548 2.00000 153 -3.7293 2.00000 154 -3.6475 2.00000 155 -2.7646 2.00000 156 -2.7465 2.00000 157 -2.6866 2.00000 158 -2.5855 2.00000 159 -2.4178 2.00000 160 -2.4083 2.00000 161 -1.2862 0.00000 162 0.0955 0.00000 163 0.2219 0.00000 164 0.6455 0.00000 165 1.1785 0.00000 166 1.4453 0.00000 167 1.9005 0.00000 168 1.9631 0.00000 169 2.0169 0.00000 170 2.1147 0.00000 171 2.1775 0.00000 172 2.3653 0.00000 173 2.4886 0.00000 174 2.5431 0.00000 175 2.6629 0.00000 176 2.8119 0.00000 177 2.8824 0.00000 178 2.9098 0.00000 179 3.0024 0.00000 180 3.1127 0.00000 181 3.1364 0.00000 182 3.2361 0.00000 183 3.3148 0.00000 184 3.3839 0.00000 185 3.4472 0.00000 186 3.6052 0.00000 187 3.6407 0.00000 188 3.7582 0.00000 189 3.8403 0.00000 190 3.9370 0.00000 191 3.9400 0.00000 192 4.0398 0.00000 193 4.0928 0.00000 194 4.1408 0.00000 195 4.1979 0.00000 196 4.3141 0.00000 197 4.3159 0.00000 198 4.4618 0.00000 199 4.4957 0.00000 200 4.6129 0.00000 201 4.8654 0.00000 202 4.9583 0.00000 203 5.0903 0.00000 204 5.1144 0.00000 205 5.1568 0.00000 206 5.1982 0.00000 207 5.2559 0.00000 208 5.3150 0.00000 209 5.3570 0.00000 210 5.3902 0.00000 211 5.4390 0.00000 212 5.5048 0.00000 213 5.5221 0.00000 214 5.5321 0.00000 215 5.6061 0.00000 216 5.6425 0.00000 217 5.6772 0.00000 218 5.7562 0.00000 219 5.7610 0.00000 220 5.7951 0.00000 221 5.8049 0.00000 222 5.9059 0.00000 223 6.0100 0.00000 224 6.0660 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5647 2.00000 2 -28.5555 2.00000 3 -26.0742 2.00000 4 -26.0600 2.00000 5 -25.7066 2.00000 6 -25.6694 2.00000 7 -25.5193 2.00000 8 -25.4831 2.00000 9 -25.4248 2.00000 10 -25.3055 2.00000 11 -25.1140 2.00000 12 -25.0912 2.00000 13 -24.9386 2.00000 14 -24.9259 2.00000 15 -24.7173 2.00000 16 -24.7081 2.00000 17 -24.4866 2.00000 18 -24.4703 2.00000 19 -24.2634 2.00000 20 -24.2408 2.00000 21 -24.1545 2.00000 22 -24.0848 2.00000 23 -23.3317 2.00000 24 -23.3179 2.00000 25 -23.1836 2.00000 26 -23.1822 2.00000 27 -22.3359 2.00000 28 -22.3296 2.00000 29 -22.0030 2.00000 30 -21.9998 2.00000 31 -21.6373 2.00000 32 -21.5406 2.00000 33 -21.4802 2.00000 34 -21.4208 2.00000 35 -20.8402 2.00000 36 -20.7471 2.00000 37 -20.6831 2.00000 38 -20.6419 2.00000 39 -20.4963 2.00000 40 -20.4695 2.00000 41 -14.8314 2.00000 42 -14.6696 2.00000 43 -13.9587 2.00000 44 -13.9010 2.00000 45 -13.8130 2.00000 46 -13.7900 2.00000 47 -13.4075 2.00000 48 -13.2942 2.00000 49 -13.1303 2.00000 50 -13.1247 2.00000 51 -12.8399 2.00000 52 -12.8242 2.00000 53 -12.5894 2.00000 54 -12.5279 2.00000 55 -11.9416 2.00000 56 -11.9332 2.00000 57 -11.6246 2.00000 58 -11.5708 2.00000 59 -11.5651 2.00000 60 -11.3058 2.00000 61 -11.1601 2.00000 62 -11.1203 2.00000 63 -11.1128 2.00000 64 -11.0550 2.00000 65 -10.8827 2.00000 66 -10.8238 2.00000 67 -10.7616 2.00000 68 -10.7047 2.00000 69 -10.4733 2.00000 70 -10.4672 2.00000 71 -10.3149 2.00000 72 -10.2679 2.00000 73 -10.2445 2.00000 74 -10.2091 2.00000 75 -10.1538 2.00000 76 -10.1063 2.00000 77 -10.0149 2.00000 78 -9.9398 2.00000 79 -9.8202 2.00000 80 -9.7505 2.00000 81 -9.7427 2.00000 82 -9.6471 2.00000 83 -9.5056 2.00000 84 -9.4833 2.00000 85 -9.1026 2.00000 86 -9.0697 2.00000 87 -8.8218 2.00000 88 -8.7131 2.00000 89 -8.6431 2.00000 90 -8.5898 2.00000 91 -8.4689 2.00000 92 -8.3739 2.00000 93 -8.3519 2.00000 94 -8.3251 2.00000 95 -8.2810 2.00000 96 -8.2316 2.00000 97 -8.1606 2.00000 98 -8.1324 2.00000 99 -8.1141 2.00000 100 -8.0640 2.00000 101 -8.0439 2.00000 102 -7.9970 2.00000 103 -7.9853 2.00000 104 -7.9665 2.00000 105 -7.8847 2.00000 106 -7.8059 2.00000 107 -7.7933 2.00000 108 -7.7141 2.00000 109 -7.6835 2.00000 110 -7.6537 2.00000 111 -7.5915 2.00000 112 -7.5778 2.00000 113 -7.5440 2.00000 114 -7.5384 2.00000 115 -7.4588 2.00000 116 -7.4501 2.00000 117 -7.0549 2.00000 118 -7.0177 2.00000 119 -6.8577 2.00000 120 -6.8023 2.00000 121 -6.7726 2.00000 122 -6.7507 2.00000 123 -6.6034 2.00000 124 -6.5915 2.00000 125 -6.4726 2.00000 126 -6.4372 2.00000 127 -6.3749 2.00000 128 -6.3072 2.00000 129 -6.2550 2.00000 130 -6.2325 2.00000 131 -6.1369 2.00000 132 -6.1142 2.00000 133 -5.4944 2.00000 134 -5.4656 2.00000 135 -5.3546 2.00000 136 -5.2772 2.00000 137 -5.2019 2.00000 138 -5.1489 2.00000 139 -4.9655 2.00000 140 -4.8572 2.00000 141 -4.7315 2.00000 142 -4.7218 2.00000 143 -4.5763 2.00000 144 -4.5740 2.00000 145 -4.4265 2.00000 146 -4.4108 2.00000 147 -4.2656 2.00000 148 -4.2544 2.00000 149 -4.1788 2.00000 150 -4.1182 2.00000 151 -4.0271 2.00000 152 -4.0171 2.00000 153 -3.7018 2.00000 154 -3.6583 2.00000 155 -2.7564 2.00000 156 -2.7493 2.00000 157 -2.6593 2.00000 158 -2.6083 2.00000 159 -2.4211 2.00000 160 -2.4149 2.00000 161 -0.8907 0.00000 162 -0.0639 0.00000 163 0.5587 0.00000 164 0.7024 0.00000 165 0.9576 0.00000 166 1.4473 0.00000 167 1.6558 0.00000 168 1.7553 0.00000 169 1.9356 0.00000 170 2.1543 0.00000 171 2.2638 0.00000 172 2.4087 0.00000 173 2.5522 0.00000 174 2.5985 0.00000 175 2.6311 0.00000 176 2.7233 0.00000 177 2.8923 0.00000 178 2.9944 0.00000 179 3.0595 0.00000 180 3.1233 0.00000 181 3.1783 0.00000 182 3.2211 0.00000 183 3.3900 0.00000 184 3.4155 0.00000 185 3.4604 0.00000 186 3.5944 0.00000 187 3.6020 0.00000 188 3.6369 0.00000 189 3.7704 0.00000 190 3.8908 0.00000 191 4.0762 0.00000 192 4.1072 0.00000 193 4.2427 0.00000 194 4.2815 0.00000 195 4.3451 0.00000 196 4.4509 0.00000 197 4.4549 0.00000 198 4.5060 0.00000 199 4.6042 0.00000 200 4.6756 0.00000 201 4.6885 0.00000 202 4.8486 0.00000 203 4.9241 0.00000 204 4.9918 0.00000 205 5.0254 0.00000 206 5.1594 0.00000 207 5.1984 0.00000 208 5.2378 0.00000 209 5.2798 0.00000 210 5.3064 0.00000 211 5.3272 0.00000 212 5.3787 0.00000 213 5.5363 0.00000 214 5.6030 0.00000 215 5.6520 0.00000 216 5.6596 0.00000 217 5.7377 0.00000 218 5.7802 0.00000 219 5.7958 0.00000 220 5.8476 0.00000 221 5.9049 0.00000 222 5.9163 0.00000 223 5.9844 0.00000 224 6.0486 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5622 2.00000 2 -28.5622 2.00000 3 -26.0679 2.00000 4 -26.0679 2.00000 5 -25.6790 2.00000 6 -25.6790 2.00000 7 -25.5621 2.00000 8 -25.5621 2.00000 9 -25.2648 2.00000 10 -25.2648 2.00000 11 -25.1340 2.00000 12 -25.1340 2.00000 13 -24.9330 2.00000 14 -24.9330 2.00000 15 -24.6678 2.00000 16 -24.6678 2.00000 17 -24.4166 2.00000 18 -24.4166 2.00000 19 -24.3805 2.00000 20 -24.3805 2.00000 21 -24.1222 2.00000 22 -24.1222 2.00000 23 -23.3245 2.00000 24 -23.3245 2.00000 25 -23.1828 2.00000 26 -23.1828 2.00000 27 -22.3347 2.00000 28 -22.3347 2.00000 29 -21.9786 2.00000 30 -21.9786 2.00000 31 -21.5921 2.00000 32 -21.5921 2.00000 33 -21.4787 2.00000 34 -21.4787 2.00000 35 -20.7966 2.00000 36 -20.7966 2.00000 37 -20.6517 2.00000 38 -20.6517 2.00000 39 -20.4795 2.00000 40 -20.4795 2.00000 41 -14.7272 2.00000 42 -14.7272 2.00000 43 -13.8745 2.00000 44 -13.8745 2.00000 45 -13.6737 2.00000 46 -13.6737 2.00000 47 -13.5112 2.00000 48 -13.5112 2.00000 49 -12.9335 2.00000 50 -12.9335 2.00000 51 -12.8307 2.00000 52 -12.8307 2.00000 53 -12.6951 2.00000 54 -12.6951 2.00000 55 -11.8945 2.00000 56 -11.8945 2.00000 57 -11.7440 2.00000 58 -11.7440 2.00000 59 -11.4858 2.00000 60 -11.4858 2.00000 61 -11.1420 2.00000 62 -11.1420 2.00000 63 -11.0821 2.00000 64 -11.0821 2.00000 65 -10.8393 2.00000 66 -10.8393 2.00000 67 -10.7895 2.00000 68 -10.7895 2.00000 69 -10.5014 2.00000 70 -10.5014 2.00000 71 -10.3491 2.00000 72 -10.3491 2.00000 73 -10.2501 2.00000 74 -10.2501 2.00000 75 -10.1115 2.00000 76 -10.1115 2.00000 77 -9.8407 2.00000 78 -9.8407 2.00000 79 -9.8301 2.00000 80 -9.8301 2.00000 81 -9.7775 2.00000 82 -9.7775 2.00000 83 -9.4141 2.00000 84 -9.4141 2.00000 85 -9.1606 2.00000 86 -9.1606 2.00000 87 -8.7265 2.00000 88 -8.7265 2.00000 89 -8.5577 2.00000 90 -8.5577 2.00000 91 -8.4327 2.00000 92 -8.4327 2.00000 93 -8.3689 2.00000 94 -8.3689 2.00000 95 -8.2568 2.00000 96 -8.2568 2.00000 97 -8.1433 2.00000 98 -8.1433 2.00000 99 -8.0145 2.00000 100 -8.0145 2.00000 101 -8.0127 2.00000 102 -8.0127 2.00000 103 -7.9088 2.00000 104 -7.9088 2.00000 105 -7.8538 2.00000 106 -7.8538 2.00000 107 -7.7804 2.00000 108 -7.7804 2.00000 109 -7.7194 2.00000 110 -7.7194 2.00000 111 -7.5599 2.00000 112 -7.5599 2.00000 113 -7.5396 2.00000 114 -7.5396 2.00000 115 -7.4229 2.00000 116 -7.4229 2.00000 117 -7.0707 2.00000 118 -7.0707 2.00000 119 -6.8835 2.00000 120 -6.8835 2.00000 121 -6.7482 2.00000 122 -6.7482 2.00000 123 -6.6092 2.00000 124 -6.6092 2.00000 125 -6.3898 2.00000 126 -6.3898 2.00000 127 -6.3075 2.00000 128 -6.3075 2.00000 129 -6.2589 2.00000 130 -6.2589 2.00000 131 -6.0584 2.00000 132 -6.0584 2.00000 133 -5.4324 2.00000 134 -5.4324 2.00000 135 -5.3258 2.00000 136 -5.3258 2.00000 137 -5.2141 2.00000 138 -5.2141 2.00000 139 -4.9368 2.00000 140 -4.9368 2.00000 141 -4.6674 2.00000 142 -4.6674 2.00000 143 -4.5812 2.00000 144 -4.5812 2.00000 145 -4.3688 2.00000 146 -4.3688 2.00000 147 -4.2557 2.00000 148 -4.2557 2.00000 149 -4.1452 2.00000 150 -4.1452 2.00000 151 -4.0778 2.00000 152 -4.0778 2.00000 153 -3.6906 2.00000 154 -3.6906 2.00000 155 -2.7517 2.00000 156 -2.7517 2.00000 157 -2.6359 2.00000 158 -2.6359 2.00000 159 -2.4193 2.00000 160 -2.4193 2.00000 161 -0.8106 0.00000 162 -0.8106 0.00000 163 0.6222 0.00000 164 0.6222 0.00000 165 1.5261 0.00000 166 1.5261 0.00000 167 1.6918 0.00000 168 1.6918 0.00000 169 2.0641 0.00000 170 2.0641 0.00000 171 2.3423 0.00000 172 2.3423 0.00000 173 2.6519 0.00000 174 2.6519 0.00000 175 2.6785 0.00000 176 2.6785 0.00000 177 2.9077 0.00000 178 2.9077 0.00000 179 3.0343 0.00000 180 3.0343 0.00000 181 3.1355 0.00000 182 3.1355 0.00000 183 3.3259 0.00000 184 3.3259 0.00000 185 3.4968 0.00000 186 3.4968 0.00000 187 3.6226 0.00000 188 3.6226 0.00000 189 3.8397 0.00000 190 3.8397 0.00000 191 3.9949 0.00000 192 3.9949 0.00000 193 4.3106 0.00000 194 4.3106 0.00000 195 4.4013 0.00000 196 4.4013 0.00000 197 4.4991 0.00000 198 4.4991 0.00000 199 4.6110 0.00000 200 4.6110 0.00000 201 4.7943 0.00000 202 4.7943 0.00000 203 4.9298 0.00000 204 4.9298 0.00000 205 5.0129 0.00000 206 5.0129 0.00000 207 5.2137 0.00000 208 5.2137 0.00000 209 5.3422 0.00000 210 5.3422 0.00000 211 5.4462 0.00000 212 5.4462 0.00000 213 5.5199 0.00000 214 5.5199 0.00000 215 5.6216 0.00000 216 5.6216 0.00000 217 5.7605 0.00000 218 5.7605 0.00000 219 5.9184 0.00000 220 5.9184 0.00000 221 5.9708 0.00000 222 5.9708 0.00000 223 6.0462 0.00000 224 6.0462 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5607 2.00000 2 -28.5595 2.00000 3 -26.0676 2.00000 4 -26.0637 2.00000 5 -25.6859 2.00000 6 -25.6548 2.00000 7 -25.6003 2.00000 8 -25.5601 2.00000 9 -25.2512 2.00000 10 -25.2507 2.00000 11 -25.1610 2.00000 12 -25.1459 2.00000 13 -24.9360 2.00000 14 -24.9285 2.00000 15 -24.7302 2.00000 16 -24.7154 2.00000 17 -24.4887 2.00000 18 -24.4622 2.00000 19 -24.2568 2.00000 20 -24.2480 2.00000 21 -24.1216 2.00000 22 -24.1098 2.00000 23 -23.3316 2.00000 24 -23.3171 2.00000 25 -23.1842 2.00000 26 -23.1828 2.00000 27 -22.3385 2.00000 28 -22.3271 2.00000 29 -22.0141 2.00000 30 -21.9914 2.00000 31 -21.6591 2.00000 32 -21.5123 2.00000 33 -21.4486 2.00000 34 -21.4401 2.00000 35 -20.8830 2.00000 36 -20.7523 2.00000 37 -20.6680 2.00000 38 -20.6231 2.00000 39 -20.5083 2.00000 40 -20.4593 2.00000 41 -14.7865 2.00000 42 -14.7477 2.00000 43 -13.8913 2.00000 44 -13.8847 2.00000 45 -13.7845 2.00000 46 -13.7279 2.00000 47 -13.4462 2.00000 48 -13.4396 2.00000 49 -13.1379 2.00000 50 -13.1061 2.00000 51 -12.8561 2.00000 52 -12.8343 2.00000 53 -12.5735 2.00000 54 -12.5450 2.00000 55 -11.8792 2.00000 56 -11.7819 2.00000 57 -11.7302 2.00000 58 -11.6768 2.00000 59 -11.4756 2.00000 60 -11.3416 2.00000 61 -11.1652 2.00000 62 -11.1205 2.00000 63 -11.1179 2.00000 64 -11.0567 2.00000 65 -10.8455 2.00000 66 -10.8227 2.00000 67 -10.7887 2.00000 68 -10.7334 2.00000 69 -10.5304 2.00000 70 -10.3621 2.00000 71 -10.3301 2.00000 72 -10.2416 2.00000 73 -10.2145 2.00000 74 -10.1985 2.00000 75 -10.1348 2.00000 76 -10.1332 2.00000 77 -10.0035 2.00000 78 -9.9553 2.00000 79 -9.8102 2.00000 80 -9.7657 2.00000 81 -9.7359 2.00000 82 -9.7174 2.00000 83 -9.4905 2.00000 84 -9.4071 2.00000 85 -9.2434 2.00000 86 -9.0468 2.00000 87 -8.7558 2.00000 88 -8.7391 2.00000 89 -8.6589 2.00000 90 -8.6461 2.00000 91 -8.4473 2.00000 92 -8.4124 2.00000 93 -8.3398 2.00000 94 -8.3360 2.00000 95 -8.2504 2.00000 96 -8.2305 2.00000 97 -8.1583 2.00000 98 -8.1427 2.00000 99 -8.1113 2.00000 100 -8.1064 2.00000 101 -8.0809 2.00000 102 -7.9849 2.00000 103 -7.9789 2.00000 104 -7.8698 2.00000 105 -7.8422 2.00000 106 -7.7985 2.00000 107 -7.7914 2.00000 108 -7.6977 2.00000 109 -7.6925 2.00000 110 -7.6592 2.00000 111 -7.6114 2.00000 112 -7.5929 2.00000 113 -7.5471 2.00000 114 -7.5145 2.00000 115 -7.4471 2.00000 116 -7.3161 2.00000 117 -7.1160 2.00000 118 -6.9977 2.00000 119 -6.9870 2.00000 120 -6.8157 2.00000 121 -6.7792 2.00000 122 -6.7439 2.00000 123 -6.6601 2.00000 124 -6.5131 2.00000 125 -6.4462 2.00000 126 -6.4046 2.00000 127 -6.4011 2.00000 128 -6.3494 2.00000 129 -6.2556 2.00000 130 -6.2330 2.00000 131 -6.1255 2.00000 132 -6.1153 2.00000 133 -5.5255 2.00000 134 -5.4445 2.00000 135 -5.3596 2.00000 136 -5.2658 2.00000 137 -5.1863 2.00000 138 -5.1581 2.00000 139 -4.9748 2.00000 140 -4.8786 2.00000 141 -4.6985 2.00000 142 -4.6963 2.00000 143 -4.6109 2.00000 144 -4.5895 2.00000 145 -4.4912 2.00000 146 -4.3564 2.00000 147 -4.2354 2.00000 148 -4.2200 2.00000 149 -4.1649 2.00000 150 -4.1452 2.00000 151 -4.1026 2.00000 152 -3.9754 2.00000 153 -3.7022 2.00000 154 -3.6556 2.00000 155 -2.7561 2.00000 156 -2.7496 2.00000 157 -2.6767 2.00000 158 -2.5872 2.00000 159 -2.4370 2.00000 160 -2.3944 2.00000 161 -0.5136 0.00000 162 -0.4846 0.00000 163 0.4583 0.00000 164 0.5561 0.00000 165 1.1347 0.00000 166 1.2027 0.00000 167 1.7576 0.00000 168 1.9555 0.00000 169 2.0878 0.00000 170 2.1570 0.00000 171 2.2777 0.00000 172 2.4244 0.00000 173 2.5710 0.00000 174 2.5858 0.00000 175 2.7927 0.00000 176 2.7966 0.00000 177 2.8952 0.00000 178 2.9736 0.00000 179 3.1018 0.00000 180 3.1286 0.00000 181 3.2262 0.00000 182 3.2376 0.00000 183 3.3942 0.00000 184 3.4022 0.00000 185 3.4509 0.00000 186 3.5708 0.00000 187 3.6134 0.00000 188 3.6821 0.00000 189 3.7260 0.00000 190 3.7635 0.00000 191 3.9647 0.00000 192 4.0287 0.00000 193 4.1585 0.00000 194 4.2154 0.00000 195 4.2973 0.00000 196 4.4002 0.00000 197 4.5577 0.00000 198 4.5584 0.00000 199 4.6898 0.00000 200 4.7013 0.00000 201 4.8179 0.00000 202 4.8266 0.00000 203 4.8584 0.00000 204 4.8920 0.00000 205 4.9796 0.00000 206 5.0705 0.00000 207 5.1139 0.00000 208 5.1769 0.00000 209 5.2651 0.00000 210 5.3639 0.00000 211 5.3986 0.00000 212 5.4600 0.00000 213 5.5409 0.00000 214 5.5514 0.00000 215 5.5824 0.00000 216 5.5858 0.00000 217 5.6684 0.00000 218 5.7009 0.00000 219 5.7410 0.00000 220 5.8043 0.00000 221 5.8138 0.00000 222 5.8980 0.00000 223 5.9262 0.00000 224 5.9871 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.972 0.002 0.009 -0.008 0.003 0.019 -0.016 0.000 0.002 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.009 -0.000 6.911 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.911 -0.002 0.002 10.347 0.001 0.003 10.347 -0.001 -0.002 14.568 -0.002 -0.003 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.004 -0.016 -0.002 0.002 10.347 -0.003 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 0.000 0.000 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.005 -0.029 0.024 0.000 0.003 -0.004 0.005 0.016 -0.008 -0.017 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.005 -0.000 0.097 0.008 0.003 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.010 -0.029 0.001 0.008 0.099 -0.010 -0.001 -0.011 0.001 -0.007 -0.003 0.001 0.013 -0.005 0.024 -0.002 0.003 -0.010 0.113 -0.000 0.001 -0.012 -0.008 -0.005 0.005 -0.013 0.005 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.003 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.005 -0.000 0.001 -0.007 -0.008 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.016 -0.001 -0.000 -0.003 -0.005 -0.000 0.000 0.000 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.006 -0.002 0.044 -0.013 0.015 -0.001 -0.010 -0.005 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288167 Edisp (eV): -5.45564 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81873.01838 82350.62896-88973.68792 -391.98738 221.34255 548.81522 Hartree 86604.93269 86966.79568-81099.15490 -257.23998 87.14040 319.47549 E(xc) -1471.36009 -1470.72490 -1474.05924 -0.63758 0.59961 1.60913 Local ************************165707.83545 636.94502 -267.14733 -827.80845 n-local -841.88831 -835.59219 -859.41477 -1.81690 -2.58996 1.81977 augment 207.70997 208.10256 219.95179 0.66870 -2.81804 -2.36235 Kinetic 6079.86085 6074.35047 6270.01897 12.09555 -36.59798 -40.57711 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80033 -6.84201 -5.88880 0.11541 -0.12978 0.07423 ------------------------------------------------------------------------------------- Total 5.96684 3.04687 -1.66077 -1.85715 -0.20053 1.04594 in kB 5.15059 2.63006 -1.43358 -1.60310 -0.17310 0.90286 external pressure = 2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.400E+01 -.294E+01 0.153E+03 -.314E+01 0.275E+01 -.154E+03 -.874E+00 0.159E+00 0.980E+00 0.230E-03 -.117E-03 -.437E-05 0.400E+01 -.294E+01 0.153E+03 -.314E+01 0.275E+01 -.154E+03 -.874E+00 0.159E+00 0.980E+00 0.230E-03 -.117E-03 -.437E-05 -.459E+01 0.144E+01 -.289E+03 0.447E+01 -.194E+01 0.288E+03 0.118E+00 0.568E+00 0.126E+01 0.146E-03 -.783E-04 -.113E-03 -.459E+01 0.144E+01 -.289E+03 0.447E+01 -.194E+01 0.288E+03 0.118E+00 0.568E+00 0.126E+01 0.146E-03 -.783E-04 -.113E-03 -.413E+01 -.115E+01 -.299E+03 0.364E+01 0.286E+01 0.294E+03 0.402E+00 -.183E+01 0.594E+01 0.205E-03 0.413E-03 -.147E-02 -.352E+01 0.512E+01 0.992E+03 0.195E+01 -.580E+01 -.996E+03 0.160E+01 0.714E+00 0.444E+01 -.679E-04 0.123E-02 -.155E-02 -.413E+01 -.115E+01 -.299E+03 0.364E+01 0.286E+01 0.294E+03 0.402E+00 -.183E+01 0.594E+01 0.205E-03 0.413E-03 -.147E-02 -.352E+01 0.512E+01 0.992E+03 0.195E+01 -.580E+01 -.996E+03 0.160E+01 0.714E+00 0.444E+01 -.679E-04 0.123E-02 -.155E-02 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.222E+03 -.360E+02 0.231E+02 0.699E+01 0.135E-02 0.560E-03 -.554E-03 0.212E+03 -.109E+03 0.123E+04 -.248E+03 0.130E+03 -.125E+04 0.361E+02 -.213E+02 0.269E+02 0.464E-03 -.493E-02 0.700E-03 -.190E+03 0.123E+03 -.229E+03 0.226E+03 -.146E+03 0.222E+03 -.360E+02 0.231E+02 0.699E+01 0.135E-02 0.560E-03 -.554E-03 0.212E+03 -.109E+03 0.123E+04 -.248E+03 0.130E+03 -.125E+04 0.361E+02 -.213E+02 0.269E+02 0.464E-03 -.493E-02 0.700E-03 0.109E+02 -.806E+02 -.886E+03 -.121E+02 0.902E+02 0.917E+03 0.120E+01 -.958E+01 -.304E+02 -.111E-02 0.600E-03 0.294E-03 -.313E+02 0.232E+03 0.122E+04 0.375E+02 -.273E+03 -.125E+04 -.623E+01 0.413E+02 0.271E+02 0.142E-02 0.331E-02 -.132E-02 0.109E+02 -.806E+02 -.886E+03 -.121E+02 0.902E+02 0.917E+03 0.120E+01 -.958E+01 -.304E+02 -.111E-02 0.600E-03 0.294E-03 -.313E+02 0.232E+03 0.122E+04 0.375E+02 -.273E+03 -.125E+04 -.623E+01 0.413E+02 0.271E+02 0.142E-02 0.331E-02 -.132E-02 -.220E+02 -.213E+03 0.492E+01 0.263E+02 0.255E+03 -.341E+02 -.433E+01 -.421E+02 0.292E+02 -.841E-03 0.179E-02 0.756E-03 0.800E+02 0.740E+02 0.443E+03 -.885E+02 -.842E+02 -.411E+03 0.853E+01 0.102E+02 -.318E+02 0.234E-02 -.247E-02 -.127E-02 -.220E+02 -.213E+03 0.492E+01 0.263E+02 0.255E+03 -.341E+02 -.433E+01 -.421E+02 0.292E+02 -.841E-03 0.179E-02 0.756E-03 0.800E+02 0.740E+02 0.443E+03 -.885E+02 -.842E+02 -.411E+03 0.853E+01 0.102E+02 -.318E+02 0.234E-02 -.247E-02 -.127E-02 0.171E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.169E+03 0.347E+02 0.248E+02 0.134E+02 -.212E-02 0.106E-02 -.248E-02 -.223E+03 -.126E+03 0.104E+04 0.256E+03 0.149E+03 -.105E+04 -.329E+02 -.232E+02 0.754E+01 -.378E-02 -.170E-02 -.159E-02 0.171E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.169E+03 0.347E+02 0.248E+02 0.134E+02 -.212E-02 0.106E-02 -.248E-02 -.223E+03 -.126E+03 0.104E+04 0.256E+03 0.149E+03 -.105E+04 -.329E+02 -.232E+02 0.754E+01 -.378E-02 -.170E-02 -.159E-02 -.310E+01 -.167E+02 0.179E+03 -.132E+02 0.401E+01 -.211E+03 0.163E+02 0.128E+02 0.319E+02 -.366E-02 -.280E-02 0.160E-02 0.171E+02 0.165E+02 0.651E+03 -.172E+02 -.161E+02 -.620E+03 -.528E-01 -.352E+00 -.312E+02 0.606E-02 -.387E-02 -.249E-02 -.310E+01 -.167E+02 0.179E+03 -.132E+02 0.401E+01 -.211E+03 0.163E+02 0.128E+02 0.319E+02 -.366E-02 -.280E-02 0.160E-02 0.171E+02 0.165E+02 0.651E+03 -.172E+02 -.161E+02 -.620E+03 -.528E-01 -.352E+00 -.312E+02 0.606E-02 -.387E-02 -.249E-02 -.256E+02 0.643E+02 0.124E+03 0.528E+02 -.909E+02 -.106E+03 -.272E+02 0.265E+02 -.181E+02 -.150E-02 0.605E-03 -.373E-02 0.548E+02 -.470E+02 0.789E+03 -.816E+02 0.580E+02 -.783E+03 0.267E+02 -.110E+02 -.567E+01 0.295E-03 -.373E-03 -.118E-02 -.256E+02 0.643E+02 0.124E+03 0.528E+02 -.909E+02 -.106E+03 -.272E+02 0.265E+02 -.181E+02 -.150E-02 0.605E-03 -.373E-02 0.548E+02 -.470E+02 0.789E+03 -.816E+02 0.580E+02 -.783E+03 0.267E+02 -.110E+02 -.567E+01 0.295E-03 -.373E-03 -.118E-02 0.547E+02 -.262E+02 0.180E+03 -.779E+02 0.384E+02 -.152E+03 0.232E+02 -.122E+02 -.280E+02 -.330E-02 0.673E-03 -.291E-03 -.504E+02 -.192E+02 0.492E+03 0.377E+02 0.668E+01 -.463E+03 0.127E+02 0.125E+02 -.286E+02 0.221E-02 0.288E-02 0.602E-03 0.547E+02 -.262E+02 0.180E+03 -.779E+02 0.384E+02 -.152E+03 0.232E+02 -.122E+02 -.280E+02 -.330E-02 0.673E-03 -.291E-03 -.504E+02 -.192E+02 0.492E+03 0.377E+02 0.668E+01 -.463E+03 0.127E+02 0.125E+02 -.286E+02 0.221E-02 0.288E-02 0.602E-03 -.422E+01 -.144E+01 -.813E+03 -.133E+02 0.385E+01 0.841E+03 0.175E+02 -.234E+01 -.280E+02 0.795E-03 -.224E-02 -.383E-03 0.486E+02 -.730E+01 -.110E+04 -.674E+02 0.224E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.242E-02 -.917E-03 0.133E-02 -.422E+01 -.144E+01 -.813E+03 -.133E+02 0.385E+01 0.841E+03 0.175E+02 -.234E+01 -.280E+02 0.795E-03 -.224E-02 -.383E-03 0.486E+02 -.730E+01 -.110E+04 -.674E+02 0.224E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.242E-02 -.917E-03 0.133E-02 -.277E+01 -.290E+01 -.737E+03 0.207E+02 0.587E+01 0.763E+03 -.180E+02 -.290E+01 -.268E+02 -.135E-03 0.116E-02 -.120E-02 -.366E+02 0.863E+01 -.110E+04 0.557E+02 0.123E+02 0.112E+04 -.191E+02 -.209E+02 -.247E+02 -.986E-03 -.506E-03 -.306E-02 -.277E+01 -.290E+01 -.737E+03 0.207E+02 0.587E+01 0.763E+03 -.180E+02 -.290E+01 -.268E+02 -.135E-03 0.116E-02 -.120E-02 -.366E+02 0.863E+01 -.110E+04 0.557E+02 0.123E+02 0.112E+04 -.191E+02 -.209E+02 -.247E+02 -.986E-03 -.506E-03 -.306E-02 -.555E+02 -.303E+01 -.114E+04 0.949E+02 -.786E+01 0.113E+04 -.393E+02 0.107E+02 0.120E+02 0.121E-02 0.364E-03 0.288E-02 0.666E+01 -.838E+01 -.407E+03 -.532E+01 0.223E+02 0.433E+03 -.138E+01 -.139E+02 -.260E+02 0.746E-04 0.165E-02 -.371E-02 -.555E+02 -.303E+01 -.114E+04 0.949E+02 -.786E+01 0.113E+04 -.393E+02 0.107E+02 0.120E+02 0.121E-02 0.364E-03 0.288E-02 0.666E+01 -.838E+01 -.407E+03 -.532E+01 0.223E+02 0.433E+03 -.138E+01 -.139E+02 -.260E+02 0.746E-04 0.165E-02 -.371E-02 0.651E+01 -.644E+02 -.151E+02 -.809E+01 0.717E+02 0.190E+02 0.160E+01 -.731E+01 -.391E+01 0.704E-04 -.215E-03 -.129E-03 -.492E+01 0.258E+02 0.174E+03 0.741E+01 -.304E+02 -.179E+03 -.240E+01 0.453E+01 0.437E+01 0.183E-03 -.369E-04 -.668E-04 0.651E+01 -.644E+02 -.151E+02 -.809E+01 0.717E+02 0.190E+02 0.160E+01 -.731E+01 -.391E+01 0.704E-04 -.215E-03 -.129E-03 -.492E+01 0.258E+02 0.174E+03 0.741E+01 -.304E+02 -.179E+03 -.240E+01 0.453E+01 0.437E+01 0.183E-03 -.369E-04 -.668E-04 -.478E+02 0.224E+02 -.128E+02 0.540E+02 -.263E+02 0.166E+02 -.612E+01 0.391E+01 -.381E+01 -.315E-03 0.600E-04 -.206E-03 0.207E+02 -.113E+02 0.174E+03 -.242E+02 0.146E+02 -.178E+03 0.351E+01 -.339E+01 0.420E+01 0.122E-03 0.368E-04 -.257E-03 -.478E+02 0.224E+02 -.128E+02 0.540E+02 -.263E+02 0.166E+02 -.612E+01 0.391E+01 -.381E+01 -.315E-03 0.600E-04 -.206E-03 0.207E+02 -.113E+02 0.174E+03 -.242E+02 0.146E+02 -.178E+03 0.351E+01 -.339E+01 0.420E+01 0.122E-03 0.368E-04 -.257E-03 0.554E+02 0.281E+02 0.885E+02 -.610E+02 -.299E+02 -.940E+02 0.571E+01 0.193E+01 0.542E+01 -.906E-05 -.834E-04 -.278E-04 -.342E+02 -.217E+02 0.107E+03 0.404E+02 0.254E+02 -.105E+03 -.619E+01 -.374E+01 -.128E+01 0.516E-04 0.108E-03 -.570E-04 0.554E+02 0.281E+02 0.885E+02 -.610E+02 -.299E+02 -.940E+02 0.571E+01 0.193E+01 0.542E+01 -.906E-05 -.834E-04 -.278E-04 -.342E+02 -.217E+02 0.107E+03 0.404E+02 0.254E+02 -.105E+03 -.619E+01 -.374E+01 -.128E+01 0.516E-04 0.108E-03 -.570E-04 0.143E+02 -.625E+02 -.184E+01 -.159E+02 0.703E+02 0.388E+01 0.162E+01 -.785E+01 -.199E+01 -.122E-03 0.214E-03 -.176E-03 -.128E+02 0.314E+02 0.194E+03 0.140E+02 -.375E+02 -.199E+03 -.115E+01 0.611E+01 0.445E+01 -.429E-04 -.182E-03 -.317E-03 0.143E+02 -.625E+02 -.184E+01 -.159E+02 0.703E+02 0.388E+01 0.162E+01 -.785E+01 -.199E+01 -.122E-03 0.214E-03 -.176E-03 -.128E+02 0.314E+02 0.194E+03 0.140E+02 -.375E+02 -.199E+03 -.115E+01 0.611E+01 0.445E+01 -.429E-04 -.182E-03 -.317E-03 -.729E+02 -.118E+02 0.636E+02 0.807E+02 0.124E+02 -.657E+02 -.778E+01 -.614E+00 0.206E+01 -.734E-04 0.111E-03 -.222E-04 0.333E+01 -.629E+01 0.156E+03 -.680E+01 0.683E+01 -.161E+03 0.350E+01 -.521E+00 0.466E+01 -.204E-03 0.810E-04 -.418E-03 -.729E+02 -.118E+02 0.636E+02 0.807E+02 0.124E+02 -.657E+02 -.778E+01 -.614E+00 0.206E+01 -.734E-04 0.111E-03 -.222E-04 0.333E+01 -.629E+01 0.156E+03 -.680E+01 0.683E+01 -.161E+03 0.350E+01 -.521E+00 0.466E+01 -.204E-03 0.810E-04 -.418E-03 0.270E+02 0.265E+02 0.792E+02 -.290E+02 -.306E+02 -.830E+02 0.203E+01 0.412E+01 0.370E+01 -.188E-03 0.152E-03 0.566E-04 -.594E+02 -.328E+02 0.115E+03 0.661E+02 0.365E+02 -.117E+03 -.679E+01 -.371E+01 0.199E+01 0.239E-03 0.111E-04 0.414E-04 0.270E+02 0.265E+02 0.792E+02 -.290E+02 -.306E+02 -.830E+02 0.203E+01 0.412E+01 0.370E+01 -.188E-03 0.152E-03 0.566E-04 -.594E+02 -.328E+02 0.115E+03 0.661E+02 0.365E+02 -.117E+03 -.679E+01 -.371E+01 0.199E+01 0.239E-03 0.111E-04 0.414E-04 0.278E+00 -.198E+02 -.517E+02 -.122E+01 0.241E+02 0.463E+02 0.960E+00 -.425E+01 0.541E+01 0.158E-03 -.283E-05 -.276E-03 0.228E+02 0.593E+02 -.136E+03 -.236E+02 -.663E+02 0.133E+03 0.760E+00 0.689E+01 0.332E+01 -.135E-03 0.247E-03 0.599E-04 0.278E+00 -.198E+02 -.517E+02 -.122E+01 0.241E+02 0.463E+02 0.960E+00 -.425E+01 0.541E+01 0.158E-03 -.283E-05 -.276E-03 0.228E+02 0.593E+02 -.136E+03 -.236E+02 -.663E+02 0.133E+03 0.760E+00 0.689E+01 0.332E+01 -.135E-03 0.247E-03 0.599E-04 -.487E+02 0.158E+02 -.112E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.145E+01 -.132E-03 0.144E-03 -.167E-03 -.457E+02 -.203E+02 -.149E+03 0.518E+02 0.227E+02 0.146E+03 -.612E+01 -.242E+01 0.312E+01 -.150E-03 0.192E-04 0.237E-05 -.487E+02 0.158E+02 -.112E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.145E+01 -.132E-03 0.144E-03 -.167E-03 -.457E+02 -.203E+02 -.149E+03 0.518E+02 0.227E+02 0.146E+03 -.612E+01 -.242E+01 0.312E+01 -.150E-03 0.192E-04 0.237E-05 0.494E+02 0.147E+02 -.103E+03 -.557E+02 -.188E+02 0.101E+03 0.631E+01 0.411E+01 0.131E+01 -.117E-03 -.232E-04 -.247E-03 0.475E+02 -.135E+02 -.146E+03 -.538E+02 0.154E+02 0.142E+03 0.621E+01 -.185E+01 0.351E+01 -.302E-04 -.388E-04 -.200E-03 0.494E+02 0.147E+02 -.103E+03 -.557E+02 -.188E+02 0.101E+03 0.631E+01 0.411E+01 0.131E+01 -.117E-03 -.232E-04 -.247E-03 0.475E+02 -.135E+02 -.146E+03 -.538E+02 0.154E+02 0.142E+03 0.621E+01 -.185E+01 0.351E+01 -.302E-04 -.388E-04 -.200E-03 -.314E+01 -.151E+02 -.368E+02 0.435E+01 0.189E+02 0.313E+02 -.121E+01 -.386E+01 0.550E+01 -.848E-04 0.622E-04 -.267E-03 -.163E+02 0.697E+02 -.167E+03 0.167E+02 -.774E+02 0.166E+03 -.480E+00 0.775E+01 0.128E+01 0.475E-04 -.204E-03 -.133E-03 -.314E+01 -.151E+02 -.368E+02 0.435E+01 0.189E+02 0.313E+02 -.121E+01 -.386E+01 0.550E+01 -.848E-04 0.622E-04 -.267E-03 -.163E+02 0.697E+02 -.167E+03 0.167E+02 -.774E+02 0.166E+03 -.480E+00 0.775E+01 0.128E+01 0.475E-04 -.204E-03 -.133E-03 0.280E+02 -.724E+02 -.187E+03 -.313E+02 0.801E+02 0.186E+03 0.323E+01 -.763E+01 0.869E+00 0.152E-03 -.905E-05 0.274E-03 0.401E+02 0.119E+02 -.220E+01 -.467E+02 -.135E+02 -.203E+01 0.667E+01 0.163E+01 0.420E+01 0.405E-04 -.982E-04 -.311E-03 0.280E+02 -.724E+02 -.187E+03 -.313E+02 0.801E+02 0.186E+03 0.323E+01 -.763E+01 0.869E+00 0.152E-03 -.905E-05 0.274E-03 0.401E+02 0.119E+02 -.220E+01 -.467E+02 -.135E+02 -.203E+01 0.667E+01 0.163E+01 0.420E+01 0.405E-04 -.982E-04 -.311E-03 0.505E+02 0.413E+02 -.239E+03 -.556E+02 -.459E+02 0.244E+03 0.508E+01 0.464E+01 -.488E+01 -.455E-04 0.554E-04 0.431E-03 -.331E+02 0.175E+02 -.753E+01 0.394E+02 -.199E+02 0.344E+01 -.634E+01 0.236E+01 0.402E+01 -.186E-04 0.255E-04 -.356E-03 0.505E+02 0.413E+02 -.239E+03 -.556E+02 -.459E+02 0.244E+03 0.508E+01 0.464E+01 -.488E+01 -.455E-04 0.554E-04 0.431E-03 -.331E+02 0.175E+02 -.753E+01 0.394E+02 -.199E+02 0.344E+01 -.634E+01 0.236E+01 0.402E+01 -.186E-04 0.255E-04 -.356E-03 ----------------------------------------------------------------------------------------------- -.184E+02 0.170E+02 0.188E+03 0.519E-12 -.568E-13 0.668E-11 0.184E+02 -.170E+02 -.188E+03 -.742E-02 -.655E-02 -.420E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02414 -0.18218 15.16670 -0.004298 -0.019054 -0.102561 3.58110 4.76811 15.16670 -0.004298 -0.019054 -0.102561 6.73160 9.18510 21.21359 -0.022059 0.061727 0.057569 3.12637 4.23481 21.21359 -0.022059 0.061727 0.057569 3.16366 8.18230 19.00855 -0.085676 -0.130660 0.025358 4.14284 1.32862 12.86626 0.033927 0.044563 0.034998 6.76890 3.23201 19.00855 -0.085676 -0.130660 0.025358 0.53760 6.27892 12.86626 0.033927 0.044563 0.034998 0.79450 2.40851 18.90311 -0.028548 0.044311 -0.006344 6.64510 7.01631 12.24687 -0.003011 -0.029244 0.012981 4.39974 7.35881 18.90311 -0.028548 0.044311 -0.006344 3.03986 2.06602 12.24687 -0.003011 -0.029244 0.012981 3.09821 8.66422 20.50798 0.045468 0.020598 -0.033585 4.41920 0.03115 12.24017 -0.037277 0.075520 0.042111 6.70345 3.71393 20.50798 0.045468 0.020598 -0.033585 0.81397 4.98145 12.24017 -0.037277 0.075520 0.042111 3.19753 9.37738 18.19727 0.019818 0.071941 0.005477 3.75452 1.03182 14.35072 0.021842 0.005413 -0.105989 6.80277 4.42708 18.19727 0.019818 0.071941 0.005477 0.14929 5.98211 14.35072 0.021842 0.005413 -0.105989 1.98029 7.32416 18.77049 0.023908 -0.012206 0.007533 5.37717 2.18834 12.91169 -0.011759 -0.011172 0.004236 5.58553 2.37386 18.77049 0.023908 -0.012206 0.007533 1.77193 7.13864 12.91169 -0.011759 -0.011172 0.004236 1.23610 0.59733 16.65148 -0.014751 0.041924 0.072514 5.77321 8.67094 14.04518 -0.070842 0.080359 0.099165 4.84133 5.54763 16.65148 -0.014751 0.041924 0.072514 2.16797 3.72064 14.04518 -0.070842 0.080359 0.099165 1.89194 4.95206 16.47345 -0.040572 -0.021628 -0.038304 5.07513 4.66504 13.85719 -0.050802 0.033973 0.112474 5.49718 0.00177 16.47345 -0.040572 -0.021628 -0.038304 1.46990 9.61534 13.85719 -0.050802 0.033973 0.112474 0.69532 7.84417 16.00336 -0.023998 -0.021503 -0.003588 6.96456 1.92117 14.85066 0.025767 0.007791 0.003914 4.30056 2.89387 16.00336 -0.023998 -0.021503 -0.003588 3.35932 6.87147 14.85066 0.025767 0.007791 0.003914 1.10793 0.58730 20.78131 0.023565 0.062171 -0.014668 1.00312 7.81351 21.92614 -0.015909 0.032765 0.024433 4.71316 5.53759 20.78131 0.023565 0.062171 -0.014668 4.60835 2.86322 21.92614 -0.015909 0.032765 0.024433 1.54938 5.50063 20.55080 -0.039886 0.064748 -0.058075 1.61465 3.00765 21.99092 0.068683 0.008462 0.022923 5.15462 0.55034 20.55080 -0.039886 0.064748 -0.058075 5.21989 7.95795 21.99092 0.068683 0.008462 0.022923 2.87365 5.35918 23.05516 0.115790 -0.157242 -0.051976 3.21742 3.41820 19.38493 -0.037028 0.002026 -0.022679 6.47888 0.40888 23.05516 0.115790 -0.157242 -0.051976 6.82265 8.36850 19.38493 -0.037028 0.002026 -0.022679 1.06837 1.43278 17.11728 -0.003115 0.031478 -0.029147 6.14405 7.99270 13.38918 0.096042 -0.108494 -0.079876 4.67361 6.38307 17.11728 -0.003115 0.031478 -0.029147 2.53882 3.04241 13.38918 0.096042 -0.108494 -0.079876 1.96281 0.14634 17.12466 0.026457 -0.026698 0.020588 5.22225 9.21788 13.37985 0.007619 -0.081595 0.002533 5.56804 5.09663 17.12466 0.026457 -0.026698 0.020588 1.61701 4.26758 13.37985 0.007619 -0.081595 0.002533 1.18811 4.73399 15.81863 0.026135 0.089626 -0.018517 5.92748 5.15838 14.02233 -0.035589 -0.083095 -0.044063 4.79334 9.68429 15.81863 0.026135 0.089626 -0.018517 2.32225 0.20808 14.02233 -0.035589 -0.083095 -0.044063 1.69012 5.88256 16.69751 0.005604 0.025944 0.023392 5.24212 3.86683 13.28944 -0.007676 0.023975 0.024567 5.29536 0.93226 16.69751 0.005604 0.025944 0.023392 1.63689 8.81712 13.28944 -0.007676 0.023975 0.024567 1.64172 7.91391 15.74822 0.008673 -0.041358 -0.030041 6.34703 2.01909 14.02346 0.009962 0.013715 -0.020007 5.24696 2.96362 15.74822 0.008673 -0.041358 -0.030041 2.74180 6.96938 14.02346 0.009962 0.013715 -0.020007 0.37035 7.11838 15.33505 0.019673 -0.014025 -0.014753 0.58951 2.37790 14.59467 -0.026869 -0.014379 -0.014571 3.97559 2.16809 15.33505 0.019673 -0.014025 -0.014753 4.19474 7.32820 14.59467 -0.026869 -0.014379 -0.014571 0.97597 1.20385 19.98900 0.009024 -0.031715 -0.015059 0.91176 6.92815 21.48571 0.023190 -0.027634 -0.004297 4.58121 6.15414 19.98900 0.009024 -0.031715 -0.015059 4.51700 1.97785 21.48571 0.023190 -0.027634 -0.004297 1.91253 0.03716 20.57567 -0.001477 -0.005204 -0.041695 1.84137 8.13708 21.48156 0.007237 -0.029701 0.017442 5.51777 4.98745 20.57567 -0.001477 -0.005204 -0.041695 5.44661 3.18678 21.48156 0.007237 -0.029701 0.017442 0.73362 4.96568 20.36889 0.035205 0.015327 0.016981 0.77528 3.24662 21.50243 -0.018085 0.007367 0.017471 4.33885 0.01538 20.36889 0.035205 0.015327 0.016981 4.38051 8.19691 21.50243 -0.018085 0.007367 0.017471 1.72019 6.07686 19.73239 0.007753 -0.031140 0.061831 1.67054 2.03591 21.81722 -0.037513 0.032214 -0.004013 5.32542 1.12657 19.73239 0.007753 -0.031140 0.061831 5.27577 6.98621 21.81722 -0.037513 0.032214 -0.004013 2.47300 6.24450 22.96120 -0.065740 0.002946 0.021408 2.40735 3.21171 18.86588 -0.002005 -0.008718 -0.005709 6.07824 1.29421 22.96120 -0.065740 0.002946 0.021408 6.01259 8.16201 18.86588 -0.002005 -0.008718 -0.005709 -1.33820 -0.10464 23.61720 -0.007168 0.011863 0.073130 0.40531 8.06650 18.87905 0.030311 -0.006278 -0.045513 2.26704 4.84565 23.61720 -0.007168 0.011863 0.073130 4.01055 3.11620 18.87905 0.030311 -0.006278 -0.045513 ----------------------------------------------------------------------------------- total drift: -0.001375 -0.002205 0.001587 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0632600522 eV energy without entropy= -505.0632600522 energy(sigma->0) = -505.06326005 d Force = 0.2948023E-03[-0.393E-05, 0.594E-03] d Energy = 0.2996816E-03-0.488E-05 d Force = 0.7606879E+00[ 0.768E+00, 0.753E+00] d Ewald = 0.7606889E+00-0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 493( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2900462E-02 (-0.1026206E+00) number of electron 320.0000005 magnetization augmentation part 24.2955216 magnetization free energy = -0.499610516298E+03 energy without entropy= -0.499610516298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 493( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1999775E-02 (-0.2160823E-02) number of electron 320.0000005 magnetization augmentation part 24.2940321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 0.9714 free energy = -0.499612516072E+03 energy without entropy= -0.499612516072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 493( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1174050E-03 (-0.4109401E-04) number of electron 320.0000005 magnetization augmentation part 24.2949242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5852 1.0078 2.1625 free energy = -0.499612398667E+03 energy without entropy= -0.499612398667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 493( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1588607E-04 (-0.4055285E-04) number of electron 320.0000005 magnetization augmentation part 24.2954361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.2369 0.9955 0.9955 free energy = -0.499612382781E+03 energy without entropy= -0.499612382781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 493( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5577735E-05 (-0.8770750E-05) number of electron 320.0000005 magnetization augmentation part 24.2954361 magnetization free energy = -0.499612377204E+03 energy without entropy= -0.499612377204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6216 2 -41.6216 3 -44.6896 4 -44.6896 5-100.1082 6 -96.4893 7-100.1082 8 -96.4893 9 -79.8619 10 -75.9888 11 -79.8619 12 -75.9888 13 -80.2246 14 -76.0128 15 -80.2246 16 -76.0128 17 -79.4530 18 -76.4544 19 -79.4530 20 -76.4544 21 -79.7992 22 -76.3319 23 -79.7992 24 -76.3319 25 -78.5613 26 -76.8810 27 -78.5613 28 -76.8810 29 -78.4537 30 -76.8371 31 -78.4537 32 -76.8371 33 -77.6587 34 -77.4098 35 -77.6587 36 -77.4098 37 -80.7812 38 -80.7277 39 -80.7812 40 -80.7277 41 -80.7158 42 -80.6801 43 -80.7158 44 -80.6801 45 -81.3390 46 -79.9526 47 -81.3390 48 -79.9526 49 -42.5570 50 -39.8276 51 -42.5570 52 -39.8276 53 -42.2926 54 -39.7699 55 -42.2926 56 -39.7699 57 -41.9154 58 -40.1290 59 -41.9154 60 -40.1290 61 -42.2391 62 -40.1487 63 -42.2391 64 -40.1487 65 -41.6197 66 -39.9449 67 -41.6197 68 -39.9449 69 -40.2138 70 -41.0928 71 -40.2138 72 -41.0928 73 -43.6980 74 -44.2349 75 -43.6980 76 -44.2349 77 -44.1784 78 -44.0679 79 -44.1784 80 -44.0679 81 -44.2073 82 -44.0144 83 -44.2073 84 -44.0144 85 -43.5378 86 -44.2284 87 -43.5378 88 -44.2284 89 -45.0921 90 -43.3808 91 -45.0921 92 -43.3808 93 -45.1729 94 -43.2649 95 -45.1729 96 -43.2649 E-fermi : -2.0904 XC(G=0): -4.2076 alpha+bet : -3.1374 Fermi energy: -2.0903979945 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5668 2.00000 2 -28.5483 2.00000 3 -26.0800 2.00000 4 -26.0516 2.00000 5 -25.7171 2.00000 6 -25.6373 2.00000 7 -25.5408 2.00000 8 -25.4773 2.00000 9 -25.4662 2.00000 10 -25.2336 2.00000 11 -25.1200 2.00000 12 -25.0730 2.00000 13 -24.9589 2.00000 14 -24.9338 2.00000 15 -24.6652 2.00000 16 -24.6605 2.00000 17 -24.4239 2.00000 18 -24.4095 2.00000 19 -24.3906 2.00000 20 -24.3590 2.00000 21 -24.1685 2.00000 22 -24.0742 2.00000 23 -23.3358 2.00000 24 -23.3089 2.00000 25 -23.1754 2.00000 26 -23.1733 2.00000 27 -22.3424 2.00000 28 -22.3293 2.00000 29 -21.9792 2.00000 30 -21.9765 2.00000 31 -21.6740 2.00000 32 -21.5343 2.00000 33 -21.4702 2.00000 34 -21.4197 2.00000 35 -20.9066 2.00000 36 -20.7312 2.00000 37 -20.7078 2.00000 38 -20.6125 2.00000 39 -20.5101 2.00000 40 -20.4553 2.00000 41 -14.8573 2.00000 42 -14.5027 2.00000 43 -13.9642 2.00000 44 -13.8672 2.00000 45 -13.8038 2.00000 46 -13.7696 2.00000 47 -13.5405 2.00000 48 -13.2339 2.00000 49 -12.9649 2.00000 50 -12.8871 2.00000 51 -12.8685 2.00000 52 -12.8361 2.00000 53 -12.6564 2.00000 54 -12.6366 2.00000 55 -11.9973 2.00000 56 -11.8870 2.00000 57 -11.7985 2.00000 58 -11.7072 2.00000 59 -11.6835 2.00000 60 -11.2447 2.00000 61 -11.1942 2.00000 62 -11.1091 2.00000 63 -11.0881 2.00000 64 -11.0119 2.00000 65 -10.8914 2.00000 66 -10.8373 2.00000 67 -10.7201 2.00000 68 -10.7136 2.00000 69 -10.5365 2.00000 70 -10.5336 2.00000 71 -10.3900 2.00000 72 -10.3323 2.00000 73 -10.2674 2.00000 74 -10.2214 2.00000 75 -10.2077 2.00000 76 -9.9938 2.00000 77 -9.9599 2.00000 78 -9.8558 2.00000 79 -9.8043 2.00000 80 -9.8043 2.00000 81 -9.7633 2.00000 82 -9.6773 2.00000 83 -9.5414 2.00000 84 -9.4393 2.00000 85 -9.0568 2.00000 86 -9.0222 2.00000 87 -8.8569 2.00000 88 -8.6767 2.00000 89 -8.5772 2.00000 90 -8.5447 2.00000 91 -8.4959 2.00000 92 -8.4532 2.00000 93 -8.3843 2.00000 94 -8.3772 2.00000 95 -8.3311 2.00000 96 -8.2396 2.00000 97 -8.2292 2.00000 98 -8.1261 2.00000 99 -8.0230 2.00000 100 -8.0043 2.00000 101 -7.9962 2.00000 102 -7.9576 2.00000 103 -7.9324 2.00000 104 -7.8751 2.00000 105 -7.8512 2.00000 106 -7.8451 2.00000 107 -7.7751 2.00000 108 -7.7749 2.00000 109 -7.7186 2.00000 110 -7.6819 2.00000 111 -7.5731 2.00000 112 -7.5663 2.00000 113 -7.5325 2.00000 114 -7.4800 2.00000 115 -7.4316 2.00000 116 -7.2424 2.00000 117 -7.1169 2.00000 118 -6.9610 2.00000 119 -6.9504 2.00000 120 -6.7752 2.00000 121 -6.7637 2.00000 122 -6.7446 2.00000 123 -6.6851 2.00000 124 -6.6650 2.00000 125 -6.4835 2.00000 126 -6.4329 2.00000 127 -6.3106 2.00000 128 -6.2888 2.00000 129 -6.2240 2.00000 130 -6.2097 2.00000 131 -6.0740 2.00000 132 -6.0218 2.00000 133 -5.4649 2.00000 134 -5.4297 2.00000 135 -5.3474 2.00000 136 -5.2966 2.00000 137 -5.2513 2.00000 138 -5.1592 2.00000 139 -5.0449 2.00000 140 -4.8167 2.00000 141 -4.7333 2.00000 142 -4.6860 2.00000 143 -4.5638 2.00000 144 -4.5436 2.00000 145 -4.3924 2.00000 146 -4.3631 2.00000 147 -4.2361 2.00000 148 -4.2294 2.00000 149 -4.2049 2.00000 150 -4.1280 2.00000 151 -4.0812 2.00000 152 -4.0570 2.00000 153 -3.7311 2.00000 154 -3.6484 2.00000 155 -2.7649 2.00000 156 -2.7469 2.00000 157 -2.6843 2.00000 158 -2.5835 2.00000 159 -2.4174 2.00000 160 -2.4079 2.00000 161 -1.2862 0.00000 162 0.0934 0.00000 163 0.2219 0.00000 164 0.6455 0.00000 165 1.1778 0.00000 166 1.4461 0.00000 167 1.9011 0.00000 168 1.9635 0.00000 169 2.0185 0.00000 170 2.1183 0.00000 171 2.1784 0.00000 172 2.3726 0.00000 173 2.4893 0.00000 174 2.5411 0.00000 175 2.6642 0.00000 176 2.8168 0.00000 177 2.8872 0.00000 178 2.9158 0.00000 179 3.0049 0.00000 180 3.1121 0.00000 181 3.1363 0.00000 182 3.2476 0.00000 183 3.3154 0.00000 184 3.3922 0.00000 185 3.4516 0.00000 186 3.6112 0.00000 187 3.6490 0.00000 188 3.7580 0.00000 189 3.8402 0.00000 190 3.9429 0.00000 191 3.9445 0.00000 192 4.0413 0.00000 193 4.1021 0.00000 194 4.1478 0.00000 195 4.1982 0.00000 196 4.3174 0.00000 197 4.3212 0.00000 198 4.4737 0.00000 199 4.5081 0.00000 200 4.6127 0.00000 201 4.8708 0.00000 202 4.9763 0.00000 203 5.1005 0.00000 204 5.1201 0.00000 205 5.1651 0.00000 206 5.2006 0.00000 207 5.2650 0.00000 208 5.3163 0.00000 209 5.3594 0.00000 210 5.3959 0.00000 211 5.4397 0.00000 212 5.5188 0.00000 213 5.5258 0.00000 214 5.5422 0.00000 215 5.6134 0.00000 216 5.6484 0.00000 217 5.6822 0.00000 218 5.7620 0.00000 219 5.7663 0.00000 220 5.8071 0.00000 221 5.8079 0.00000 222 5.9149 0.00000 223 6.0238 0.00000 224 6.0674 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5601 2.00000 2 -28.5508 2.00000 3 -26.0711 2.00000 4 -26.0568 2.00000 5 -25.7058 2.00000 6 -25.6692 2.00000 7 -25.5186 2.00000 8 -25.4828 2.00000 9 -25.4249 2.00000 10 -25.3052 2.00000 11 -25.1141 2.00000 12 -25.0912 2.00000 13 -24.9520 2.00000 14 -24.9395 2.00000 15 -24.7157 2.00000 16 -24.7053 2.00000 17 -24.4763 2.00000 18 -24.4603 2.00000 19 -24.2621 2.00000 20 -24.2414 2.00000 21 -24.1489 2.00000 22 -24.0821 2.00000 23 -23.3298 2.00000 24 -23.3162 2.00000 25 -23.1752 2.00000 26 -23.1741 2.00000 27 -22.3367 2.00000 28 -22.3304 2.00000 29 -22.0020 2.00000 30 -21.9989 2.00000 31 -21.6324 2.00000 32 -21.5356 2.00000 33 -21.4797 2.00000 34 -21.4197 2.00000 35 -20.8445 2.00000 36 -20.7563 2.00000 37 -20.6928 2.00000 38 -20.6450 2.00000 39 -20.5009 2.00000 40 -20.4749 2.00000 41 -14.8296 2.00000 42 -14.6674 2.00000 43 -13.9580 2.00000 44 -13.8993 2.00000 45 -13.8119 2.00000 46 -13.7900 2.00000 47 -13.4097 2.00000 48 -13.2934 2.00000 49 -13.1289 2.00000 50 -13.1257 2.00000 51 -12.8403 2.00000 52 -12.8236 2.00000 53 -12.5877 2.00000 54 -12.5263 2.00000 55 -11.9388 2.00000 56 -11.9299 2.00000 57 -11.6210 2.00000 58 -11.5684 2.00000 59 -11.5640 2.00000 60 -11.3025 2.00000 61 -11.1577 2.00000 62 -11.1179 2.00000 63 -11.1110 2.00000 64 -11.0517 2.00000 65 -10.8803 2.00000 66 -10.8165 2.00000 67 -10.7549 2.00000 68 -10.7036 2.00000 69 -10.4729 2.00000 70 -10.4666 2.00000 71 -10.3121 2.00000 72 -10.2666 2.00000 73 -10.2440 2.00000 74 -10.2081 2.00000 75 -10.1519 2.00000 76 -10.1035 2.00000 77 -10.0120 2.00000 78 -9.9364 2.00000 79 -9.8162 2.00000 80 -9.7453 2.00000 81 -9.7383 2.00000 82 -9.6425 2.00000 83 -9.5027 2.00000 84 -9.4820 2.00000 85 -9.0964 2.00000 86 -9.0667 2.00000 87 -8.8198 2.00000 88 -8.7114 2.00000 89 -8.6410 2.00000 90 -8.5878 2.00000 91 -8.4698 2.00000 92 -8.3726 2.00000 93 -8.3488 2.00000 94 -8.3209 2.00000 95 -8.2802 2.00000 96 -8.2300 2.00000 97 -8.1598 2.00000 98 -8.1320 2.00000 99 -8.1122 2.00000 100 -8.0613 2.00000 101 -8.0404 2.00000 102 -7.9946 2.00000 103 -7.9838 2.00000 104 -7.9639 2.00000 105 -7.8820 2.00000 106 -7.8024 2.00000 107 -7.7903 2.00000 108 -7.7109 2.00000 109 -7.6813 2.00000 110 -7.6518 2.00000 111 -7.5886 2.00000 112 -7.5756 2.00000 113 -7.5415 2.00000 114 -7.5378 2.00000 115 -7.4563 2.00000 116 -7.4493 2.00000 117 -7.0549 2.00000 118 -7.0188 2.00000 119 -6.8567 2.00000 120 -6.8009 2.00000 121 -6.7696 2.00000 122 -6.7483 2.00000 123 -6.6051 2.00000 124 -6.5895 2.00000 125 -6.4718 2.00000 126 -6.4356 2.00000 127 -6.3737 2.00000 128 -6.3080 2.00000 129 -6.2483 2.00000 130 -6.2253 2.00000 131 -6.1322 2.00000 132 -6.1097 2.00000 133 -5.4892 2.00000 134 -5.4609 2.00000 135 -5.3529 2.00000 136 -5.2732 2.00000 137 -5.2023 2.00000 138 -5.1492 2.00000 139 -4.9657 2.00000 140 -4.8576 2.00000 141 -4.7322 2.00000 142 -4.7249 2.00000 143 -4.5806 2.00000 144 -4.5773 2.00000 145 -4.4275 2.00000 146 -4.4106 2.00000 147 -4.2681 2.00000 148 -4.2567 2.00000 149 -4.1802 2.00000 150 -4.1200 2.00000 151 -4.0283 2.00000 152 -4.0187 2.00000 153 -3.7034 2.00000 154 -3.6593 2.00000 155 -2.7567 2.00000 156 -2.7497 2.00000 157 -2.6572 2.00000 158 -2.6063 2.00000 159 -2.4207 2.00000 160 -2.4145 2.00000 161 -0.8914 0.00000 162 -0.0664 0.00000 163 0.5589 0.00000 164 0.7036 0.00000 165 0.9562 0.00000 166 1.4480 0.00000 167 1.6540 0.00000 168 1.7576 0.00000 169 1.9376 0.00000 170 2.1545 0.00000 171 2.2651 0.00000 172 2.4116 0.00000 173 2.5546 0.00000 174 2.6024 0.00000 175 2.6312 0.00000 176 2.7279 0.00000 177 2.8935 0.00000 178 2.9977 0.00000 179 3.0620 0.00000 180 3.1273 0.00000 181 3.1816 0.00000 182 3.2227 0.00000 183 3.3936 0.00000 184 3.4187 0.00000 185 3.4644 0.00000 186 3.6064 0.00000 187 3.6091 0.00000 188 3.6396 0.00000 189 3.7746 0.00000 190 3.8960 0.00000 191 4.0796 0.00000 192 4.1138 0.00000 193 4.2521 0.00000 194 4.2830 0.00000 195 4.3538 0.00000 196 4.4633 0.00000 197 4.4650 0.00000 198 4.5065 0.00000 199 4.6165 0.00000 200 4.6801 0.00000 201 4.6918 0.00000 202 4.8561 0.00000 203 4.9326 0.00000 204 5.0013 0.00000 205 5.0336 0.00000 206 5.1691 0.00000 207 5.2018 0.00000 208 5.2470 0.00000 209 5.2861 0.00000 210 5.3195 0.00000 211 5.3360 0.00000 212 5.3864 0.00000 213 5.5447 0.00000 214 5.6124 0.00000 215 5.6596 0.00000 216 5.6675 0.00000 217 5.7479 0.00000 218 5.7876 0.00000 219 5.8056 0.00000 220 5.8573 0.00000 221 5.9135 0.00000 222 5.9261 0.00000 223 5.9890 0.00000 224 6.0573 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5576 2.00000 2 -28.5576 2.00000 3 -26.0647 2.00000 4 -26.0647 2.00000 5 -25.6780 2.00000 6 -25.6780 2.00000 7 -25.5623 2.00000 8 -25.5623 2.00000 9 -25.2647 2.00000 10 -25.2647 2.00000 11 -25.1340 2.00000 12 -25.1340 2.00000 13 -24.9465 2.00000 14 -24.9465 2.00000 15 -24.6617 2.00000 16 -24.6617 2.00000 17 -24.4146 2.00000 18 -24.4146 2.00000 19 -24.3756 2.00000 20 -24.3756 2.00000 21 -24.1182 2.00000 22 -24.1182 2.00000 23 -23.3226 2.00000 24 -23.3226 2.00000 25 -23.1746 2.00000 26 -23.1746 2.00000 27 -22.3355 2.00000 28 -22.3355 2.00000 29 -21.9778 2.00000 30 -21.9778 2.00000 31 -21.5865 2.00000 32 -21.5865 2.00000 33 -21.4786 2.00000 34 -21.4786 2.00000 35 -20.8034 2.00000 36 -20.8034 2.00000 37 -20.6577 2.00000 38 -20.6577 2.00000 39 -20.4847 2.00000 40 -20.4847 2.00000 41 -14.7251 2.00000 42 -14.7251 2.00000 43 -13.8713 2.00000 44 -13.8713 2.00000 45 -13.6761 2.00000 46 -13.6761 2.00000 47 -13.5107 2.00000 48 -13.5107 2.00000 49 -12.9334 2.00000 50 -12.9334 2.00000 51 -12.8294 2.00000 52 -12.8294 2.00000 53 -12.6946 2.00000 54 -12.6946 2.00000 55 -11.8915 2.00000 56 -11.8915 2.00000 57 -11.7424 2.00000 58 -11.7424 2.00000 59 -11.4822 2.00000 60 -11.4822 2.00000 61 -11.1395 2.00000 62 -11.1395 2.00000 63 -11.0796 2.00000 64 -11.0796 2.00000 65 -10.8378 2.00000 66 -10.8378 2.00000 67 -10.7831 2.00000 68 -10.7831 2.00000 69 -10.5010 2.00000 70 -10.5010 2.00000 71 -10.3474 2.00000 72 -10.3474 2.00000 73 -10.2496 2.00000 74 -10.2496 2.00000 75 -10.1089 2.00000 76 -10.1089 2.00000 77 -9.8372 2.00000 78 -9.8372 2.00000 79 -9.8256 2.00000 80 -9.8256 2.00000 81 -9.7731 2.00000 82 -9.7731 2.00000 83 -9.4105 2.00000 84 -9.4105 2.00000 85 -9.1577 2.00000 86 -9.1577 2.00000 87 -8.7242 2.00000 88 -8.7242 2.00000 89 -8.5551 2.00000 90 -8.5551 2.00000 91 -8.4311 2.00000 92 -8.4311 2.00000 93 -8.3683 2.00000 94 -8.3683 2.00000 95 -8.2535 2.00000 96 -8.2535 2.00000 97 -8.1413 2.00000 98 -8.1413 2.00000 99 -8.0131 2.00000 100 -8.0131 2.00000 101 -8.0096 2.00000 102 -8.0096 2.00000 103 -7.9067 2.00000 104 -7.9067 2.00000 105 -7.8517 2.00000 106 -7.8517 2.00000 107 -7.7764 2.00000 108 -7.7764 2.00000 109 -7.7176 2.00000 110 -7.7176 2.00000 111 -7.5578 2.00000 112 -7.5578 2.00000 113 -7.5366 2.00000 114 -7.5366 2.00000 115 -7.4226 2.00000 116 -7.4226 2.00000 117 -7.0714 2.00000 118 -7.0714 2.00000 119 -6.8826 2.00000 120 -6.8826 2.00000 121 -6.7444 2.00000 122 -6.7444 2.00000 123 -6.6084 2.00000 124 -6.6084 2.00000 125 -6.3887 2.00000 126 -6.3887 2.00000 127 -6.3077 2.00000 128 -6.3077 2.00000 129 -6.2517 2.00000 130 -6.2517 2.00000 131 -6.0549 2.00000 132 -6.0549 2.00000 133 -5.4270 2.00000 134 -5.4270 2.00000 135 -5.3235 2.00000 136 -5.3235 2.00000 137 -5.2136 2.00000 138 -5.2136 2.00000 139 -4.9382 2.00000 140 -4.9382 2.00000 141 -4.6693 2.00000 142 -4.6693 2.00000 143 -4.5838 2.00000 144 -4.5838 2.00000 145 -4.3687 2.00000 146 -4.3687 2.00000 147 -4.2589 2.00000 148 -4.2589 2.00000 149 -4.1466 2.00000 150 -4.1466 2.00000 151 -4.0797 2.00000 152 -4.0797 2.00000 153 -3.6920 2.00000 154 -3.6920 2.00000 155 -2.7520 2.00000 156 -2.7520 2.00000 157 -2.6338 2.00000 158 -2.6338 2.00000 159 -2.4188 2.00000 160 -2.4188 2.00000 161 -0.8111 0.00000 162 -0.8111 0.00000 163 0.6222 0.00000 164 0.6222 0.00000 165 1.5249 0.00000 166 1.5249 0.00000 167 1.6919 0.00000 168 1.6919 0.00000 169 2.0656 0.00000 170 2.0656 0.00000 171 2.3457 0.00000 172 2.3457 0.00000 173 2.6545 0.00000 174 2.6545 0.00000 175 2.6839 0.00000 176 2.6839 0.00000 177 2.9120 0.00000 178 2.9120 0.00000 179 3.0375 0.00000 180 3.0375 0.00000 181 3.1378 0.00000 182 3.1378 0.00000 183 3.3322 0.00000 184 3.3322 0.00000 185 3.5009 0.00000 186 3.5009 0.00000 187 3.6270 0.00000 188 3.6270 0.00000 189 3.8452 0.00000 190 3.8452 0.00000 191 3.9971 0.00000 192 3.9971 0.00000 193 4.3166 0.00000 194 4.3166 0.00000 195 4.4070 0.00000 196 4.4070 0.00000 197 4.5023 0.00000 198 4.5023 0.00000 199 4.6146 0.00000 200 4.6146 0.00000 201 4.7984 0.00000 202 4.7984 0.00000 203 4.9418 0.00000 204 4.9418 0.00000 205 5.0173 0.00000 206 5.0173 0.00000 207 5.2192 0.00000 208 5.2192 0.00000 209 5.3482 0.00000 210 5.3482 0.00000 211 5.4524 0.00000 212 5.4524 0.00000 213 5.5246 0.00000 214 5.5246 0.00000 215 5.6270 0.00000 216 5.6270 0.00000 217 5.7666 0.00000 218 5.7666 0.00000 219 5.9295 0.00000 220 5.9295 0.00000 221 5.9812 0.00000 222 5.9812 0.00000 223 6.0538 0.00000 224 6.0538 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5561 2.00000 2 -28.5548 2.00000 3 -26.0645 2.00000 4 -26.0604 2.00000 5 -25.6853 2.00000 6 -25.6544 2.00000 7 -25.6002 2.00000 8 -25.5595 2.00000 9 -25.2519 2.00000 10 -25.2494 2.00000 11 -25.1596 2.00000 12 -25.1477 2.00000 13 -24.9494 2.00000 14 -24.9421 2.00000 15 -24.7285 2.00000 16 -24.7128 2.00000 17 -24.4782 2.00000 18 -24.4518 2.00000 19 -24.2566 2.00000 20 -24.2468 2.00000 21 -24.1192 2.00000 22 -24.1052 2.00000 23 -23.3299 2.00000 24 -23.3153 2.00000 25 -23.1759 2.00000 26 -23.1746 2.00000 27 -22.3393 2.00000 28 -22.3278 2.00000 29 -22.0134 2.00000 30 -21.9900 2.00000 31 -21.6539 2.00000 32 -21.5107 2.00000 33 -21.4436 2.00000 34 -21.4399 2.00000 35 -20.8865 2.00000 36 -20.7650 2.00000 37 -20.6778 2.00000 38 -20.6238 2.00000 39 -20.5129 2.00000 40 -20.4649 2.00000 41 -14.7842 2.00000 42 -14.7463 2.00000 43 -13.8889 2.00000 44 -13.8817 2.00000 45 -13.7837 2.00000 46 -13.7309 2.00000 47 -13.4469 2.00000 48 -13.4402 2.00000 49 -13.1371 2.00000 50 -13.1058 2.00000 51 -12.8568 2.00000 52 -12.8333 2.00000 53 -12.5716 2.00000 54 -12.5436 2.00000 55 -11.8761 2.00000 56 -11.7791 2.00000 57 -11.7275 2.00000 58 -11.6734 2.00000 59 -11.4745 2.00000 60 -11.3395 2.00000 61 -11.1633 2.00000 62 -11.1171 2.00000 63 -11.1147 2.00000 64 -11.0547 2.00000 65 -10.8435 2.00000 66 -10.8160 2.00000 67 -10.7810 2.00000 68 -10.7321 2.00000 69 -10.5300 2.00000 70 -10.3613 2.00000 71 -10.3283 2.00000 72 -10.2412 2.00000 73 -10.2134 2.00000 74 -10.1973 2.00000 75 -10.1315 2.00000 76 -10.1305 2.00000 77 -10.0003 2.00000 78 -9.9522 2.00000 79 -9.8053 2.00000 80 -9.7626 2.00000 81 -9.7311 2.00000 82 -9.7128 2.00000 83 -9.4876 2.00000 84 -9.4043 2.00000 85 -9.2417 2.00000 86 -9.0403 2.00000 87 -8.7533 2.00000 88 -8.7382 2.00000 89 -8.6572 2.00000 90 -8.6438 2.00000 91 -8.4479 2.00000 92 -8.4126 2.00000 93 -8.3372 2.00000 94 -8.3321 2.00000 95 -8.2466 2.00000 96 -8.2281 2.00000 97 -8.1578 2.00000 98 -8.1416 2.00000 99 -8.1096 2.00000 100 -8.1031 2.00000 101 -8.0803 2.00000 102 -7.9819 2.00000 103 -7.9754 2.00000 104 -7.8693 2.00000 105 -7.8389 2.00000 106 -7.7954 2.00000 107 -7.7889 2.00000 108 -7.6950 2.00000 109 -7.6904 2.00000 110 -7.6577 2.00000 111 -7.6100 2.00000 112 -7.5902 2.00000 113 -7.5444 2.00000 114 -7.5112 2.00000 115 -7.4472 2.00000 116 -7.3130 2.00000 117 -7.1164 2.00000 118 -6.9982 2.00000 119 -6.9862 2.00000 120 -6.8163 2.00000 121 -6.7760 2.00000 122 -6.7428 2.00000 123 -6.6578 2.00000 124 -6.5124 2.00000 125 -6.4448 2.00000 126 -6.4033 2.00000 127 -6.3996 2.00000 128 -6.3514 2.00000 129 -6.2481 2.00000 130 -6.2264 2.00000 131 -6.1210 2.00000 132 -6.1108 2.00000 133 -5.5205 2.00000 134 -5.4399 2.00000 135 -5.3574 2.00000 136 -5.2623 2.00000 137 -5.1865 2.00000 138 -5.1579 2.00000 139 -4.9752 2.00000 140 -4.8792 2.00000 141 -4.7018 2.00000 142 -4.6965 2.00000 143 -4.6158 2.00000 144 -4.5930 2.00000 145 -4.4901 2.00000 146 -4.3569 2.00000 147 -4.2388 2.00000 148 -4.2221 2.00000 149 -4.1664 2.00000 150 -4.1466 2.00000 151 -4.1045 2.00000 152 -3.9765 2.00000 153 -3.7035 2.00000 154 -3.6569 2.00000 155 -2.7564 2.00000 156 -2.7499 2.00000 157 -2.6747 2.00000 158 -2.5852 2.00000 159 -2.4368 2.00000 160 -2.3939 2.00000 161 -0.5145 0.00000 162 -0.4863 0.00000 163 0.4584 0.00000 164 0.5552 0.00000 165 1.1349 0.00000 166 1.2038 0.00000 167 1.7578 0.00000 168 1.9552 0.00000 169 2.0899 0.00000 170 2.1592 0.00000 171 2.2791 0.00000 172 2.4286 0.00000 173 2.5722 0.00000 174 2.5868 0.00000 175 2.7971 0.00000 176 2.7992 0.00000 177 2.8982 0.00000 178 2.9789 0.00000 179 3.1028 0.00000 180 3.1321 0.00000 181 3.2280 0.00000 182 3.2409 0.00000 183 3.3964 0.00000 184 3.4044 0.00000 185 3.4519 0.00000 186 3.5776 0.00000 187 3.6168 0.00000 188 3.6866 0.00000 189 3.7305 0.00000 190 3.7721 0.00000 191 3.9746 0.00000 192 4.0397 0.00000 193 4.1631 0.00000 194 4.2187 0.00000 195 4.3055 0.00000 196 4.4083 0.00000 197 4.5688 0.00000 198 4.5704 0.00000 199 4.6988 0.00000 200 4.7081 0.00000 201 4.8262 0.00000 202 4.8331 0.00000 203 4.8649 0.00000 204 4.8973 0.00000 205 4.9853 0.00000 206 5.0828 0.00000 207 5.1184 0.00000 208 5.1840 0.00000 209 5.2712 0.00000 210 5.3685 0.00000 211 5.4069 0.00000 212 5.4663 0.00000 213 5.5492 0.00000 214 5.5582 0.00000 215 5.5910 0.00000 216 5.5921 0.00000 217 5.6739 0.00000 218 5.7093 0.00000 219 5.7481 0.00000 220 5.8071 0.00000 221 5.8189 0.00000 222 5.9039 0.00000 223 5.9298 0.00000 224 5.9944 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.971 0.002 0.009 -0.008 0.004 0.019 -0.015 0.000 0.002 6.911 -0.000 -0.001 10.347 -0.001 -0.002 0.002 0.009 -0.000 6.912 0.001 -0.001 10.347 0.002 -0.002 -0.008 -0.001 0.001 6.912 -0.002 0.002 10.347 0.001 0.004 10.347 -0.001 -0.002 14.568 -0.002 -0.003 0.005 0.019 -0.001 10.347 0.002 -0.002 14.569 0.003 -0.004 -0.015 -0.002 0.002 10.347 -0.003 0.003 14.568 -0.001 -0.002 -0.005 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.008 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.008 -0.000 -0.001 -0.000 0.000 -0.005 0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.893 -0.042 -0.006 -0.030 0.024 0.000 0.003 -0.004 0.005 0.017 -0.008 -0.017 0.015 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.006 -0.000 0.097 0.009 0.003 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.009 -0.030 0.001 0.009 0.100 -0.010 -0.001 -0.011 0.001 -0.007 -0.003 0.001 0.013 -0.005 0.024 -0.002 0.003 -0.010 0.114 -0.000 0.001 -0.012 -0.009 -0.005 0.005 -0.013 0.005 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.003 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.012 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.005 -0.000 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.017 -0.001 -0.000 -0.003 -0.005 -0.000 0.000 0.000 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.006 -0.002 0.044 -0.013 0.015 -0.001 -0.009 -0.005 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288173 Edisp (eV): -5.45559 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81877.81811 82352.97063-88977.15304 -391.67304 222.36570 550.56055 Hartree 86609.01068 86970.37010-81102.37098 -258.07771 87.67118 320.16222 E(xc) -1471.38617 -1470.75426 -1474.09677 -0.63871 0.59854 1.61248 Local ************************165714.36409 637.77966 -268.88076 -829.93606 n-local -841.83988 -835.61531 -859.45395 -1.77705 -2.47277 1.81725 augment 207.72597 208.12067 219.97280 0.65528 -2.80508 -2.38075 Kinetic 6079.87294 6074.51744 6270.33147 11.86117 -36.57289 -40.82103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79965 -6.84398 -5.88854 0.11543 -0.12892 0.07524 ------------------------------------------------------------------------------------- Total 6.18600 3.04965 -1.55628 -1.75497 -0.22500 1.08990 in kB 5.33977 2.63247 -1.34338 -1.51489 -0.19422 0.94081 external pressure = 2.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.394E+01 -.306E+01 0.153E+03 -.309E+01 0.286E+01 -.154E+03 -.874E+00 0.177E+00 0.991E+00 0.397E-03 -.229E-03 -.128E-02 0.394E+01 -.306E+01 0.153E+03 -.309E+01 0.286E+01 -.154E+03 -.874E+00 0.177E+00 0.991E+00 0.397E-03 -.229E-03 -.128E-02 -.455E+01 0.140E+01 -.289E+03 0.443E+01 -.191E+01 0.288E+03 0.118E+00 0.572E+00 0.125E+01 0.158E-03 0.197E-04 0.141E-02 -.455E+01 0.140E+01 -.289E+03 0.443E+01 -.191E+01 0.288E+03 0.118E+00 0.572E+00 0.125E+01 0.158E-03 0.197E-04 0.141E-02 -.400E+01 -.134E+01 -.299E+03 0.353E+01 0.305E+01 0.294E+03 0.404E+00 -.175E+01 0.590E+01 -.491E-04 -.356E-03 0.192E-02 -.346E+01 0.487E+01 0.992E+03 0.190E+01 -.559E+01 -.996E+03 0.155E+01 0.746E+00 0.445E+01 0.573E-03 -.142E-02 -.187E-02 -.400E+01 -.134E+01 -.299E+03 0.353E+01 0.305E+01 0.294E+03 0.404E+00 -.175E+01 0.590E+01 -.491E-04 -.356E-03 0.192E-02 -.346E+01 0.487E+01 0.992E+03 0.190E+01 -.559E+01 -.996E+03 0.155E+01 0.746E+00 0.445E+01 0.573E-03 -.142E-02 -.187E-02 -.190E+03 0.123E+03 -.230E+03 0.226E+03 -.146E+03 0.223E+03 -.360E+02 0.231E+02 0.698E+01 -.405E-03 0.277E-02 0.294E-02 0.213E+03 -.109E+03 0.123E+04 -.249E+03 0.130E+03 -.125E+04 0.362E+02 -.212E+02 0.269E+02 0.354E-02 -.843E-02 0.543E-03 -.190E+03 0.123E+03 -.230E+03 0.226E+03 -.146E+03 0.223E+03 -.360E+02 0.231E+02 0.698E+01 -.405E-03 0.277E-02 0.294E-02 0.213E+03 -.109E+03 0.123E+04 -.249E+03 0.130E+03 -.125E+04 0.362E+02 -.212E+02 0.269E+02 0.354E-02 -.843E-02 0.543E-03 0.110E+02 -.805E+02 -.887E+03 -.121E+02 0.901E+02 0.917E+03 0.119E+01 -.960E+01 -.304E+02 0.186E-04 0.976E-03 0.298E-02 -.316E+02 0.233E+03 0.123E+04 0.378E+02 -.274E+03 -.125E+04 -.626E+01 0.413E+02 0.272E+02 -.648E-03 0.899E-02 0.109E-02 0.110E+02 -.805E+02 -.887E+03 -.121E+02 0.901E+02 0.917E+03 0.119E+01 -.960E+01 -.304E+02 0.186E-04 0.976E-03 0.298E-02 -.316E+02 0.233E+03 0.123E+04 0.378E+02 -.274E+03 -.125E+04 -.626E+01 0.413E+02 0.272E+02 -.648E-03 0.899E-02 0.109E-02 -.221E+02 -.213E+03 0.450E+01 0.265E+02 0.255E+03 -.336E+02 -.438E+01 -.421E+02 0.291E+02 0.765E-04 0.522E-02 0.166E-02 0.800E+02 0.741E+02 0.443E+03 -.885E+02 -.844E+02 -.411E+03 0.851E+01 0.102E+02 -.318E+02 0.402E-02 -.223E-02 -.110E-01 -.221E+02 -.213E+03 0.450E+01 0.265E+02 0.255E+03 -.336E+02 -.438E+01 -.421E+02 0.291E+02 0.765E-04 0.522E-02 0.166E-02 0.800E+02 0.741E+02 0.443E+03 -.885E+02 -.844E+02 -.411E+03 0.851E+01 0.102E+02 -.318E+02 0.402E-02 -.223E-02 -.110E-01 0.171E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.168E+03 0.347E+02 0.248E+02 0.135E+02 -.167E-03 0.133E-02 0.361E-03 -.223E+03 -.126E+03 0.104E+04 0.256E+03 0.150E+03 -.105E+04 -.330E+02 -.233E+02 0.752E+01 -.843E-02 -.581E-02 -.378E-02 0.171E+03 0.135E+03 -.182E+03 -.206E+03 -.160E+03 0.168E+03 0.347E+02 0.248E+02 0.135E+02 -.167E-03 0.133E-02 0.361E-03 -.223E+03 -.126E+03 0.104E+04 0.256E+03 0.150E+03 -.105E+04 -.330E+02 -.233E+02 0.752E+01 -.843E-02 -.581E-02 -.378E-02 -.306E+01 -.166E+02 0.178E+03 -.133E+02 0.366E+01 -.210E+03 0.163E+02 0.130E+02 0.318E+02 -.437E-02 -.137E-02 0.116E-02 0.170E+02 0.168E+02 0.651E+03 -.169E+02 -.165E+02 -.620E+03 -.104E+00 -.262E+00 -.311E+02 0.361E-02 -.115E-03 -.264E-02 -.306E+01 -.166E+02 0.178E+03 -.133E+02 0.366E+01 -.210E+03 0.163E+02 0.130E+02 0.318E+02 -.437E-02 -.137E-02 0.116E-02 0.170E+02 0.168E+02 0.651E+03 -.169E+02 -.165E+02 -.620E+03 -.104E+00 -.262E+00 -.311E+02 0.361E-02 -.115E-03 -.264E-02 -.255E+02 0.645E+02 0.124E+03 0.526E+02 -.912E+02 -.106E+03 -.271E+02 0.266E+02 -.180E+02 -.399E-02 -.299E-03 -.856E-02 0.548E+02 -.470E+02 0.789E+03 -.816E+02 0.581E+02 -.783E+03 0.267E+02 -.111E+02 -.572E+01 0.252E-03 0.158E-02 -.159E-02 -.255E+02 0.645E+02 0.124E+03 0.526E+02 -.912E+02 -.106E+03 -.271E+02 0.266E+02 -.180E+02 -.399E-02 -.299E-03 -.856E-02 0.548E+02 -.470E+02 0.789E+03 -.816E+02 0.581E+02 -.783E+03 0.267E+02 -.111E+02 -.572E+01 0.252E-03 0.158E-02 -.159E-02 0.548E+02 -.262E+02 0.180E+03 -.780E+02 0.384E+02 -.152E+03 0.232E+02 -.122E+02 -.280E+02 -.488E-02 -.268E-03 -.318E-02 -.505E+02 -.192E+02 0.492E+03 0.378E+02 0.664E+01 -.463E+03 0.127E+02 0.126E+02 -.286E+02 0.438E-02 0.400E-02 -.327E-02 0.548E+02 -.262E+02 0.180E+03 -.780E+02 0.384E+02 -.152E+03 0.232E+02 -.122E+02 -.280E+02 -.488E-02 -.268E-03 -.318E-02 -.505E+02 -.192E+02 0.492E+03 0.378E+02 0.664E+01 -.463E+03 0.127E+02 0.126E+02 -.286E+02 0.438E-02 0.400E-02 -.327E-02 -.410E+01 -.151E+01 -.813E+03 -.134E+02 0.390E+01 0.841E+03 0.175E+02 -.232E+01 -.280E+02 0.258E-03 -.100E-02 0.344E-02 0.485E+02 -.713E+01 -.110E+04 -.674E+02 0.223E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.429E-02 -.214E-03 0.673E-02 -.410E+01 -.151E+01 -.813E+03 -.134E+02 0.390E+01 0.841E+03 0.175E+02 -.232E+01 -.280E+02 0.258E-03 -.100E-02 0.344E-02 0.485E+02 -.713E+01 -.110E+04 -.674E+02 0.223E+02 0.113E+04 0.189E+02 -.151E+02 -.312E+02 -.429E-02 -.214E-03 0.673E-02 -.284E+01 -.284E+01 -.737E+03 0.208E+02 0.577E+01 0.763E+03 -.180E+02 -.286E+01 -.268E+02 -.760E-03 0.320E-02 0.206E-03 -.366E+02 0.851E+01 -.110E+04 0.556E+02 0.124E+02 0.112E+04 -.190E+02 -.209E+02 -.247E+02 0.112E-02 -.779E-03 -.936E-04 -.284E+01 -.284E+01 -.737E+03 0.208E+02 0.577E+01 0.763E+03 -.180E+02 -.286E+01 -.268E+02 -.760E-03 0.320E-02 0.206E-03 -.366E+02 0.851E+01 -.110E+04 0.556E+02 0.124E+02 0.112E+04 -.190E+02 -.209E+02 -.247E+02 0.112E-02 -.779E-03 -.936E-04 -.554E+02 -.327E+01 -.114E+04 0.948E+02 -.746E+01 0.113E+04 -.393E+02 0.106E+02 0.121E+02 0.434E-02 -.494E-02 0.591E-02 0.656E+01 -.848E+01 -.407E+03 -.520E+01 0.225E+02 0.433E+03 -.139E+01 -.140E+02 -.260E+02 -.251E-02 0.252E-02 -.167E-02 -.554E+02 -.327E+01 -.114E+04 0.948E+02 -.746E+01 0.113E+04 -.393E+02 0.106E+02 0.121E+02 0.434E-02 -.494E-02 0.591E-02 0.656E+01 -.848E+01 -.407E+03 -.520E+01 0.225E+02 0.433E+03 -.139E+01 -.140E+02 -.260E+02 -.251E-02 0.252E-02 -.167E-02 0.646E+01 -.646E+02 -.148E+02 -.803E+01 0.720E+02 0.187E+02 0.159E+01 -.734E+01 -.388E+01 0.100E-03 -.257E-03 -.332E-03 -.477E+01 0.255E+02 0.174E+03 0.720E+01 -.300E+02 -.179E+03 -.237E+01 0.448E+01 0.432E+01 0.358E-03 -.164E-03 -.483E-03 0.646E+01 -.646E+02 -.148E+02 -.803E+01 0.720E+02 0.187E+02 0.159E+01 -.734E+01 -.388E+01 0.100E-03 -.257E-03 -.332E-03 -.477E+01 0.255E+02 0.174E+03 0.720E+01 -.300E+02 -.179E+03 -.237E+01 0.448E+01 0.432E+01 0.358E-03 -.164E-03 -.483E-03 -.478E+02 0.223E+02 -.129E+02 0.540E+02 -.262E+02 0.168E+02 -.612E+01 0.390E+01 -.382E+01 -.231E-03 0.503E-04 -.352E-03 0.207E+02 -.113E+02 0.174E+03 -.243E+02 0.146E+02 -.178E+03 0.353E+01 -.341E+01 0.423E+01 -.141E-03 0.450E-03 -.580E-03 -.478E+02 0.223E+02 -.129E+02 0.540E+02 -.262E+02 0.168E+02 -.612E+01 0.390E+01 -.382E+01 -.231E-03 0.503E-04 -.352E-03 0.207E+02 -.113E+02 0.174E+03 -.243E+02 0.146E+02 -.178E+03 0.353E+01 -.341E+01 0.423E+01 -.141E-03 0.450E-03 -.580E-03 0.554E+02 0.279E+02 0.886E+02 -.611E+02 -.297E+02 -.941E+02 0.572E+01 0.190E+01 0.544E+01 -.145E-03 -.867E-04 -.764E-03 -.342E+02 -.216E+02 0.107E+03 0.404E+02 0.252E+02 -.105E+03 -.619E+01 -.373E+01 -.127E+01 0.160E-03 0.214E-03 -.611E-03 0.554E+02 0.279E+02 0.886E+02 -.611E+02 -.297E+02 -.941E+02 0.572E+01 0.190E+01 0.544E+01 -.145E-03 -.867E-04 -.764E-03 -.342E+02 -.216E+02 0.107E+03 0.404E+02 0.252E+02 -.105E+03 -.619E+01 -.373E+01 -.127E+01 0.160E-03 0.214E-03 -.611E-03 0.141E+02 -.624E+02 -.209E+01 -.157E+02 0.702E+02 0.415E+01 0.159E+01 -.783E+01 -.201E+01 -.336E-03 0.633E-03 -.431E-03 -.128E+02 0.314E+02 0.194E+03 0.140E+02 -.374E+02 -.199E+03 -.114E+01 0.610E+01 0.445E+01 -.483E-04 -.133E-03 -.763E-03 0.141E+02 -.624E+02 -.209E+01 -.157E+02 0.702E+02 0.415E+01 0.159E+01 -.783E+01 -.201E+01 -.336E-03 0.633E-03 -.431E-03 -.128E+02 0.314E+02 0.194E+03 0.140E+02 -.374E+02 -.199E+03 -.114E+01 0.610E+01 0.445E+01 -.483E-04 -.133E-03 -.763E-03 -.729E+02 -.119E+02 0.635E+02 0.807E+02 0.125E+02 -.656E+02 -.778E+01 -.622E+00 0.205E+01 -.978E-04 0.113E-03 -.609E-03 0.338E+01 -.632E+01 0.156E+03 -.684E+01 0.686E+01 -.161E+03 0.350E+01 -.519E+00 0.465E+01 -.353E-03 0.389E-04 -.114E-02 -.729E+02 -.119E+02 0.635E+02 0.807E+02 0.125E+02 -.656E+02 -.778E+01 -.622E+00 0.205E+01 -.978E-04 0.113E-03 -.609E-03 0.338E+01 -.632E+01 0.156E+03 -.684E+01 0.686E+01 -.161E+03 0.350E+01 -.519E+00 0.465E+01 -.353E-03 0.389E-04 -.114E-02 0.270E+02 0.265E+02 0.793E+02 -.290E+02 -.307E+02 -.830E+02 0.203E+01 0.413E+01 0.371E+01 -.215E-03 0.748E-04 -.709E-03 -.593E+02 -.328E+02 0.115E+03 0.661E+02 0.366E+02 -.117E+03 -.680E+01 -.372E+01 0.200E+01 0.359E-03 0.727E-05 -.604E-03 0.270E+02 0.265E+02 0.793E+02 -.290E+02 -.307E+02 -.830E+02 0.203E+01 0.413E+01 0.371E+01 -.215E-03 0.748E-04 -.709E-03 -.593E+02 -.328E+02 0.115E+03 0.661E+02 0.366E+02 -.117E+03 -.680E+01 -.372E+01 0.200E+01 0.359E-03 0.727E-05 -.604E-03 0.286E+00 -.199E+02 -.516E+02 -.122E+01 0.241E+02 0.461E+02 0.960E+00 -.426E+01 0.542E+01 0.354E-04 -.344E-04 0.521E-03 0.228E+02 0.593E+02 -.136E+03 -.235E+02 -.663E+02 0.133E+03 0.757E+00 0.689E+01 0.332E+01 -.140E-03 0.275E-03 0.777E-03 0.286E+00 -.199E+02 -.516E+02 -.122E+01 0.241E+02 0.461E+02 0.960E+00 -.426E+01 0.542E+01 0.354E-04 -.344E-04 0.521E-03 0.228E+02 0.593E+02 -.136E+03 -.235E+02 -.663E+02 0.133E+03 0.757E+00 0.689E+01 0.332E+01 -.140E-03 0.275E-03 0.777E-03 -.487E+02 0.158E+02 -.113E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.144E+01 -.135E-03 0.162E-03 0.525E-03 -.458E+02 -.203E+02 -.149E+03 0.519E+02 0.227E+02 0.146E+03 -.613E+01 -.242E+01 0.312E+01 -.335E-03 -.600E-04 0.729E-03 -.487E+02 0.158E+02 -.113E+03 0.548E+02 -.200E+02 0.111E+03 -.609E+01 0.415E+01 0.144E+01 -.135E-03 0.162E-03 0.525E-03 -.458E+02 -.203E+02 -.149E+03 0.519E+02 0.227E+02 0.146E+03 -.613E+01 -.242E+01 0.312E+01 -.335E-03 -.600E-04 0.729E-03 0.495E+02 0.148E+02 -.103E+03 -.558E+02 -.189E+02 0.101E+03 0.632E+01 0.412E+01 0.130E+01 -.998E-04 0.964E-05 0.364E-03 0.474E+02 -.135E+02 -.146E+03 -.537E+02 0.154E+02 0.142E+03 0.620E+01 -.184E+01 0.351E+01 -.157E-03 0.518E-04 0.262E-03 0.495E+02 0.148E+02 -.103E+03 -.558E+02 -.189E+02 0.101E+03 0.632E+01 0.412E+01 0.130E+01 -.998E-04 0.964E-05 0.364E-03 0.474E+02 -.135E+02 -.146E+03 -.537E+02 0.154E+02 0.142E+03 0.620E+01 -.184E+01 0.351E+01 -.157E-03 0.518E-04 0.262E-03 -.318E+01 -.152E+02 -.368E+02 0.439E+01 0.190E+02 0.313E+02 -.121E+01 -.388E+01 0.551E+01 -.396E-04 0.136E-04 0.414E-03 -.163E+02 0.697E+02 -.168E+03 0.167E+02 -.775E+02 0.166E+03 -.478E+00 0.776E+01 0.127E+01 0.120E-03 -.397E-03 0.477E-03 -.318E+01 -.152E+02 -.368E+02 0.439E+01 0.190E+02 0.313E+02 -.121E+01 -.388E+01 0.551E+01 -.396E-04 0.136E-04 0.414E-03 -.163E+02 0.697E+02 -.168E+03 0.167E+02 -.775E+02 0.166E+03 -.478E+00 0.776E+01 0.127E+01 0.120E-03 -.397E-03 0.477E-03 0.282E+02 -.723E+02 -.187E+03 -.315E+02 0.799E+02 0.186E+03 0.325E+01 -.761E+01 0.855E+00 0.171E-03 -.103E-03 0.784E-03 0.401E+02 0.120E+02 -.231E+01 -.467E+02 -.137E+02 -.192E+01 0.667E+01 0.165E+01 0.419E+01 0.320E-04 -.225E-04 0.135E-03 0.282E+02 -.723E+02 -.187E+03 -.315E+02 0.799E+02 0.186E+03 0.325E+01 -.761E+01 0.855E+00 0.171E-03 -.103E-03 0.784E-03 0.401E+02 0.120E+02 -.231E+01 -.467E+02 -.137E+02 -.192E+01 0.667E+01 0.165E+01 0.419E+01 0.320E-04 -.225E-04 0.135E-03 0.503E+02 0.415E+02 -.239E+03 -.553E+02 -.461E+02 0.244E+03 0.505E+01 0.465E+01 -.488E+01 0.236E-03 0.104E-03 0.658E-03 -.331E+02 0.175E+02 -.750E+01 0.394E+02 -.199E+02 0.341E+01 -.634E+01 0.236E+01 0.402E+01 0.798E-04 -.726E-04 -.105E-03 0.503E+02 0.415E+02 -.239E+03 -.553E+02 -.461E+02 0.244E+03 0.505E+01 0.465E+01 -.488E+01 0.236E-03 0.104E-03 0.658E-03 -.331E+02 0.175E+02 -.750E+01 0.394E+02 -.199E+02 0.341E+01 -.634E+01 0.236E+01 0.402E+01 0.798E-04 -.726E-04 -.105E-03 ----------------------------------------------------------------------------------------------- -.184E+02 0.162E+02 0.188E+03 -.604E-12 0.494E-12 0.373E-11 0.184E+02 -.162E+02 -.188E+03 -.171E-01 0.801E-02 -.208E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02413 -0.18224 15.16579 -0.010753 -0.013585 -0.092444 3.58110 4.76805 15.16579 -0.010753 -0.013585 -0.092444 6.73098 9.18519 21.21315 -0.020055 0.061848 0.052657 3.12574 4.23489 21.21315 -0.020055 0.061848 0.052657 3.16310 8.18246 19.00924 -0.059466 -0.050466 -0.003612 4.14397 1.32708 12.86652 -0.002841 0.033437 0.039041 6.76833 3.23217 19.00924 -0.059466 -0.050466 -0.003612 0.53874 6.27737 12.86652 -0.002841 0.033437 0.039041 0.79432 2.40980 18.90415 -0.025396 0.031342 -0.007982 6.64450 7.01262 12.24824 -0.021675 -0.001834 0.007380 4.39956 7.36009 18.90415 -0.025396 0.031342 -0.007982 3.03927 2.06232 12.24824 -0.021675 -0.001834 0.007380 3.09764 8.66463 20.50864 0.039401 0.013880 -0.027223 4.42062 0.03121 12.23983 -0.022972 0.029697 0.015027 6.70288 3.71433 20.50864 0.039401 0.013880 -0.027223 0.81538 4.98150 12.23983 -0.022972 0.029697 0.015027 3.19783 9.37917 18.19838 0.011368 0.024686 0.032572 3.75663 1.02906 14.35006 0.012344 0.006510 -0.070318 6.80307 4.42887 18.19838 0.011368 0.024686 0.032572 0.15139 5.97936 14.35006 0.012344 0.006510 -0.070318 1.98018 7.32498 18.77012 0.009323 -0.023351 0.004625 5.37584 2.18760 12.91202 0.037246 0.026384 0.005331 5.58542 2.37469 18.77012 0.009323 -0.023351 0.004625 1.77061 7.13789 12.91202 0.037246 0.026384 0.005331 1.23400 0.59634 16.65317 -0.017870 0.031120 0.062707 5.77505 8.67056 14.04501 -0.032694 0.015198 0.060531 4.83923 5.54663 16.65317 -0.017870 0.031120 0.062707 2.16981 3.72027 14.04501 -0.032694 0.015198 0.060531 1.89056 4.95272 16.47121 -0.025016 0.010272 -0.015633 5.07518 4.66533 13.85786 -0.023811 0.017303 0.092504 5.49579 0.00242 16.47121 -0.025016 0.010272 -0.015633 1.46994 9.61562 13.85786 -0.023811 0.017303 0.092504 0.69396 7.84411 16.00312 -0.014867 -0.024916 -0.009217 6.96527 1.92279 14.85073 0.004482 -0.000976 -0.000290 4.29920 2.89382 16.00312 -0.014867 -0.024916 -0.009217 3.36003 6.87309 14.85073 0.004482 -0.000976 -0.000290 1.10794 0.58675 20.78134 0.022527 0.056507 -0.005386 1.00183 7.81341 21.92715 -0.016529 0.025704 0.021414 4.71317 5.53704 20.78134 0.022527 0.056507 -0.005386 4.60706 2.86311 21.92715 -0.016529 0.025704 0.021414 1.54897 5.50183 20.55011 -0.027488 0.057849 -0.026215 1.61472 3.00743 21.98912 0.061319 0.018358 0.024122 5.15420 0.55154 20.55011 -0.027488 0.057849 -0.026215 5.21996 7.95773 21.98912 0.061319 0.018358 0.024122 2.87512 5.35809 23.05546 0.099836 -0.135705 -0.052055 3.21698 3.41952 19.38356 -0.020509 0.002167 -0.017265 6.48036 0.40779 23.05546 0.099836 -0.135705 -0.052055 6.82222 8.36982 19.38356 -0.020509 0.002167 -0.017265 1.06710 1.43389 17.11484 -0.002384 0.041853 -0.022855 6.14670 7.99028 13.38782 0.069864 -0.066350 -0.039553 4.67233 6.38418 17.11484 -0.002384 0.041853 -0.022855 2.54146 3.03998 13.38782 0.069864 -0.066350 -0.039553 1.96110 0.14692 17.12720 0.030173 -0.026899 0.023011 5.22505 9.21617 13.37941 -0.006391 -0.066474 -0.009380 5.56633 5.09721 17.12720 0.030173 -0.026899 0.023011 1.61981 4.26588 13.37941 -0.006391 -0.066474 -0.009380 1.18690 4.73892 15.81544 0.008866 0.087151 -0.034686 5.92884 5.15729 14.02244 -0.047362 -0.082514 -0.041758 4.79213 9.68921 15.81544 0.008866 0.087151 -0.034686 2.32361 0.20700 14.02244 -0.047362 -0.082514 -0.041758 1.69128 5.88357 16.69838 0.009423 -0.001906 0.016391 5.24222 3.86737 13.28898 -0.017618 0.039264 0.037708 5.29651 0.93327 16.69838 0.009423 -0.001906 0.016391 1.63699 8.81766 13.28898 -0.017618 0.039264 0.037708 1.64053 7.91478 15.74831 0.003753 -0.042421 -0.027093 6.34658 2.02029 14.02410 0.021929 0.012934 -0.011850 5.24576 2.96449 15.74831 0.003753 -0.042421 -0.027093 2.74135 6.97059 14.02410 0.021929 0.012934 -0.011850 0.37030 7.11782 15.33505 0.018287 -0.013226 -0.012803 0.58954 2.38005 14.59452 -0.016504 -0.009394 -0.019903 3.97553 2.16753 15.33505 0.018287 -0.013226 -0.012803 4.19477 7.33034 14.59452 -0.016504 -0.009394 -0.019903 0.97637 1.20299 19.98931 0.008560 -0.026502 -0.023689 0.91086 6.92797 21.48643 0.023521 -0.021991 -0.002081 4.58161 6.15329 19.98931 0.008560 -0.026502 -0.023689 4.51609 1.97768 21.48643 0.023521 -0.021991 -0.002081 1.91264 0.03628 20.57660 -0.000857 -0.004904 -0.044304 1.84035 8.13682 21.48322 0.010019 -0.027761 0.016443 5.51787 4.98657 20.57660 -0.000857 -0.004904 -0.044304 5.44558 3.18652 21.48322 0.010019 -0.027761 0.016443 0.73335 4.96715 20.36901 0.023444 0.008895 0.008214 0.77505 3.24613 21.50048 -0.014096 0.006857 0.021798 4.33859 0.01685 20.36901 0.023444 0.008895 0.008214 4.38029 8.19643 21.50048 -0.014096 0.006857 0.021798 1.72005 6.07823 19.73276 0.005998 -0.024705 0.042327 1.67044 2.03569 21.81660 -0.036501 0.024971 -0.005993 5.32528 1.12793 19.73276 0.005998 -0.024705 0.042327 5.27568 6.98598 21.81660 -0.036501 0.024971 -0.005993 2.47160 6.24288 22.96289 -0.054623 -0.021431 0.023687 2.40655 3.21094 18.86620 -0.006796 -0.009557 -0.011766 6.07683 1.29259 22.96289 -0.054623 -0.021431 0.023687 6.01178 8.16123 18.86620 -0.006796 -0.009557 -0.011766 -1.33400 -0.10769 23.61888 -0.004587 0.016116 0.069727 0.40512 8.06787 18.87765 0.017978 -0.003432 -0.041866 2.27124 4.84261 23.61888 -0.004587 0.016116 0.069727 4.01036 3.11757 18.87765 0.017978 -0.003432 -0.041866 ----------------------------------------------------------------------------------- total drift: -0.001561 -0.005390 0.003096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0679700768 eV energy without entropy= -505.0679700768 energy(sigma->0) = -505.06797008 d Force = 0.4703197E-02[ 0.399E-02, 0.541E-02] d Energy = 0.4710025E-02-0.683E-05 d Force =-0.3676287E+01[-0.367E+01,-0.369E+01] d Ewald =-0.3676288E+01 0.449E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004710 1 .order -0.004703 -0.005415 -0.003992 (g-gl).g = 0.254E-01 g.g = 0.280E-01 gl.gl = 0.479E-01 g(Force) = 0.280E-01 g(Stress)= 0.000E+00 ortho =-0.476E-04 gamma = 0.53173 trial = 0.19346 opt step = 0.73606 (harmonic = 0.73606) maximal distance =0.01873699 next E = -505.073561 (d E = -0.01030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8774560E-02 (-0.8073959E+00) number of electron 319.9999997 magnetization augmentation part 24.3006627 magnetization free energy = -0.499603608221E+03 energy without entropy= -0.499603608221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1568412E-01 (-0.1691501E-01) number of electron 319.9999997 magnetization augmentation part 24.2974070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.499619292345E+03 energy without entropy= -0.499619292345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9658588E-03 (-0.3223123E-03) number of electron 319.9999997 magnetization augmentation part 24.2991153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 1.0054 2.1692 free energy = -0.499618326486E+03 energy without entropy= -0.499618326486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1515754E-03 (-0.3094798E-03) number of electron 319.9999997 magnetization augmentation part 24.3003425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.2320 1.0036 1.0036 free energy = -0.499618174910E+03 energy without entropy= -0.499618174910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4490757E-04 (-0.6696177E-04) number of electron 319.9999997 magnetization augmentation part 24.3000981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.5489 1.1106 1.1106 0.8058 free energy = -0.499618130003E+03 energy without entropy= -0.499618130003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7699600E-05 (-0.1144641E-04) number of electron 319.9999997 magnetization augmentation part 24.2996826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.6358 1.1529 1.1529 0.9619 0.9619 free energy = -0.499618137703E+03 energy without entropy= -0.499618137703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 494( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6140181E-06 (-0.7493358E-06) number of electron 319.9999997 magnetization augmentation part 24.2996826 magnetization free energy = -0.499618137088E+03 energy without entropy= -0.499618137088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6105 2 -41.6105 3 -44.6845 4 -44.6845 5-100.0968 6 -96.4850 7-100.0968 8 -96.4850 9 -79.8521 10 -75.9854 11 -79.8521 12 -75.9854 13 -80.2143 14 -76.0027 15 -80.2143 16 -76.0027 17 -79.4163 18 -76.4516 19 -79.4163 20 -76.4516 21 -79.8094 22 -76.3474 23 -79.8094 24 -76.3474 25 -78.5546 26 -76.8662 27 -78.5546 28 -76.8662 29 -78.4248 30 -76.8426 31 -78.4248 32 -76.8426 33 -77.6617 34 -77.4048 35 -77.6617 36 -77.4048 37 -80.7742 38 -80.7275 39 -80.7742 40 -80.7275 41 -80.7183 42 -80.6716 43 -80.7183 44 -80.6716 45 -81.3408 46 -79.9383 47 -81.3408 48 -79.9383 49 -42.5594 50 -39.7470 51 -42.5594 52 -39.7470 53 -42.2820 54 -39.7937 55 -42.2820 56 -39.7937 57 -41.8930 58 -40.1195 59 -41.8930 60 -40.1195 61 -42.2007 62 -40.1472 63 -42.2007 64 -40.1472 65 -41.6170 66 -39.9459 67 -41.6170 68 -39.9459 69 -40.2245 70 -41.0938 71 -40.2245 72 -41.0938 73 -43.7067 74 -44.2292 75 -43.7067 76 -44.2292 77 -44.1645 78 -44.0708 79 -44.1645 80 -44.0708 81 -44.2190 82 -43.9950 83 -44.2190 84 -43.9950 85 -43.5589 86 -44.2282 87 -43.5589 88 -44.2282 89 -45.0748 90 -43.3696 91 -45.0748 92 -43.3696 93 -45.1689 94 -43.2496 95 -45.1689 96 -43.2496 E-fermi : -2.0857 XC(G=0): -4.2071 alpha+bet : -3.1374 Fermi energy: -2.0857421739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5528 2.00000 2 -28.5340 2.00000 3 -26.0720 2.00000 4 -26.0434 2.00000 5 -25.7138 2.00000 6 -25.6371 2.00000 7 -25.5386 2.00000 8 -25.4774 2.00000 9 -25.4660 2.00000 10 -25.2321 2.00000 11 -25.1201 2.00000 12 -25.0722 2.00000 13 -24.9974 2.00000 14 -24.9731 2.00000 15 -24.6489 2.00000 16 -24.6408 2.00000 17 -24.4342 2.00000 18 -24.4048 2.00000 19 -24.3621 2.00000 20 -24.3383 2.00000 21 -24.1493 2.00000 22 -24.0647 2.00000 23 -23.3272 2.00000 24 -23.3012 2.00000 25 -23.1472 2.00000 26 -23.1464 2.00000 27 -22.3431 2.00000 28 -22.3297 2.00000 29 -21.9757 2.00000 30 -21.9726 2.00000 31 -21.6578 2.00000 32 -21.5353 2.00000 33 -21.4527 2.00000 34 -21.4176 2.00000 35 -20.9164 2.00000 36 -20.7637 2.00000 37 -20.7400 2.00000 38 -20.6125 2.00000 39 -20.5229 2.00000 40 -20.4720 2.00000 41 -14.8511 2.00000 42 -14.4927 2.00000 43 -13.9623 2.00000 44 -13.8606 2.00000 45 -13.8023 2.00000 46 -13.7727 2.00000 47 -13.5471 2.00000 48 -13.2300 2.00000 49 -12.9639 2.00000 50 -12.8816 2.00000 51 -12.8688 2.00000 52 -12.8315 2.00000 53 -12.6544 2.00000 54 -12.6343 2.00000 55 -11.9893 2.00000 56 -11.8770 2.00000 57 -11.7838 2.00000 58 -11.6992 2.00000 59 -11.6795 2.00000 60 -11.2352 2.00000 61 -11.1849 2.00000 62 -11.1050 2.00000 63 -11.0842 2.00000 64 -11.0011 2.00000 65 -10.8841 2.00000 66 -10.8126 2.00000 67 -10.7122 2.00000 68 -10.6975 2.00000 69 -10.5355 2.00000 70 -10.5306 2.00000 71 -10.3841 2.00000 72 -10.3277 2.00000 73 -10.2658 2.00000 74 -10.2133 2.00000 75 -10.2041 2.00000 76 -9.9885 2.00000 77 -9.9529 2.00000 78 -9.8431 2.00000 79 -9.7887 2.00000 80 -9.7875 2.00000 81 -9.7506 2.00000 82 -9.6690 2.00000 83 -9.5312 2.00000 84 -9.4351 2.00000 85 -9.0309 2.00000 86 -9.0165 2.00000 87 -8.8469 2.00000 88 -8.6678 2.00000 89 -8.5692 2.00000 90 -8.5341 2.00000 91 -8.4973 2.00000 92 -8.4439 2.00000 93 -8.3817 2.00000 94 -8.3737 2.00000 95 -8.3270 2.00000 96 -8.2384 2.00000 97 -8.2244 2.00000 98 -8.1238 2.00000 99 -8.0210 2.00000 100 -7.9950 2.00000 101 -7.9831 2.00000 102 -7.9527 2.00000 103 -7.9261 2.00000 104 -7.8674 2.00000 105 -7.8440 2.00000 106 -7.8323 2.00000 107 -7.7642 2.00000 108 -7.7622 2.00000 109 -7.7157 2.00000 110 -7.6764 2.00000 111 -7.5665 2.00000 112 -7.5578 2.00000 113 -7.5198 2.00000 114 -7.4661 2.00000 115 -7.4362 2.00000 116 -7.2454 2.00000 117 -7.1067 2.00000 118 -6.9554 2.00000 119 -6.9536 2.00000 120 -6.7692 2.00000 121 -6.7503 2.00000 122 -6.7361 2.00000 123 -6.6958 2.00000 124 -6.6548 2.00000 125 -6.4796 2.00000 126 -6.4267 2.00000 127 -6.3045 2.00000 128 -6.2688 2.00000 129 -6.2086 2.00000 130 -6.2037 2.00000 131 -6.0611 2.00000 132 -6.0102 2.00000 133 -5.4487 2.00000 134 -5.4147 2.00000 135 -5.3391 2.00000 136 -5.2966 2.00000 137 -5.2353 2.00000 138 -5.1576 2.00000 139 -5.0476 2.00000 140 -4.8189 2.00000 141 -4.7318 2.00000 142 -4.6979 2.00000 143 -4.5746 2.00000 144 -4.5479 2.00000 145 -4.3962 2.00000 146 -4.3569 2.00000 147 -4.2411 2.00000 148 -4.2404 2.00000 149 -4.2094 2.00000 150 -4.1304 2.00000 151 -4.0859 2.00000 152 -4.0623 2.00000 153 -3.7356 2.00000 154 -3.6503 2.00000 155 -2.7656 2.00000 156 -2.7480 2.00000 157 -2.6781 2.00000 158 -2.5780 2.00000 159 -2.4165 2.00000 160 -2.4071 2.00000 161 -1.2874 0.00000 162 0.0865 0.00000 163 0.2203 0.00000 164 0.6440 0.00000 165 1.1748 0.00000 166 1.4406 0.00000 167 1.9009 0.00000 168 1.9561 0.00000 169 2.0209 0.00000 170 2.1267 0.00000 171 2.1790 0.00000 172 2.3665 0.00000 173 2.4907 0.00000 174 2.5353 0.00000 175 2.6667 0.00000 176 2.8281 0.00000 177 2.8969 0.00000 178 2.9324 0.00000 179 3.0096 0.00000 180 3.1095 0.00000 181 3.1270 0.00000 182 3.2509 0.00000 183 3.3154 0.00000 184 3.4038 0.00000 185 3.4482 0.00000 186 3.6236 0.00000 187 3.6576 0.00000 188 3.7556 0.00000 189 3.8361 0.00000 190 3.9348 0.00000 191 3.9506 0.00000 192 4.0439 0.00000 193 4.1064 0.00000 194 4.1518 0.00000 195 4.2002 0.00000 196 4.3095 0.00000 197 4.3185 0.00000 198 4.4794 0.00000 199 4.5052 0.00000 200 4.6115 0.00000 201 4.8715 0.00000 202 4.9792 0.00000 203 5.0974 0.00000 204 5.1181 0.00000 205 5.1680 0.00000 206 5.2055 0.00000 207 5.2674 0.00000 208 5.3187 0.00000 209 5.3633 0.00000 210 5.3980 0.00000 211 5.4355 0.00000 212 5.5209 0.00000 213 5.5320 0.00000 214 5.5487 0.00000 215 5.6324 0.00000 216 5.6512 0.00000 217 5.6902 0.00000 218 5.7633 0.00000 219 5.7730 0.00000 220 5.8114 0.00000 221 5.8148 0.00000 222 5.9207 0.00000 223 6.0290 0.00000 224 6.0684 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5460 2.00000 2 -28.5366 2.00000 3 -26.0631 2.00000 4 -26.0486 2.00000 5 -25.7035 2.00000 6 -25.6686 2.00000 7 -25.5165 2.00000 8 -25.4818 2.00000 9 -25.4246 2.00000 10 -25.3042 2.00000 11 -25.1137 2.00000 12 -25.0905 2.00000 13 -24.9908 2.00000 14 -24.9786 2.00000 15 -24.7101 2.00000 16 -24.6964 2.00000 17 -24.4471 2.00000 18 -24.4318 2.00000 19 -24.2551 2.00000 20 -24.2408 2.00000 21 -24.1306 2.00000 22 -24.0722 2.00000 23 -23.3216 2.00000 24 -23.3084 2.00000 25 -23.1473 2.00000 26 -23.1469 2.00000 27 -22.3375 2.00000 28 -22.3309 2.00000 29 -21.9979 2.00000 30 -21.9948 2.00000 31 -21.6187 2.00000 32 -21.5219 2.00000 33 -21.4777 2.00000 34 -21.4153 2.00000 35 -20.8587 2.00000 36 -20.7846 2.00000 37 -20.7185 2.00000 38 -20.6517 2.00000 39 -20.5143 2.00000 40 -20.4904 2.00000 41 -14.8235 2.00000 42 -14.6600 2.00000 43 -13.9565 2.00000 44 -13.8953 2.00000 45 -13.8091 2.00000 46 -13.7900 2.00000 47 -13.4153 2.00000 48 -13.2905 2.00000 49 -13.1276 2.00000 50 -13.1241 2.00000 51 -12.8407 2.00000 52 -12.8211 2.00000 53 -12.5822 2.00000 54 -12.5210 2.00000 55 -11.9297 2.00000 56 -11.9190 2.00000 57 -11.6094 2.00000 58 -11.5601 2.00000 59 -11.5589 2.00000 60 -11.2918 2.00000 61 -11.1513 2.00000 62 -11.1105 2.00000 63 -11.1062 2.00000 64 -11.0423 2.00000 65 -10.8723 2.00000 66 -10.7926 2.00000 67 -10.7321 2.00000 68 -10.6983 2.00000 69 -10.4716 2.00000 70 -10.4653 2.00000 71 -10.3038 2.00000 72 -10.2625 2.00000 73 -10.2417 2.00000 74 -10.2039 2.00000 75 -10.1461 2.00000 76 -10.0954 2.00000 77 -10.0038 2.00000 78 -9.9267 2.00000 79 -9.8044 2.00000 80 -9.7295 2.00000 81 -9.7256 2.00000 82 -9.6285 2.00000 83 -9.4936 2.00000 84 -9.4773 2.00000 85 -9.0780 2.00000 86 -9.0578 2.00000 87 -8.8127 2.00000 88 -8.7053 2.00000 89 -8.6337 2.00000 90 -8.5805 2.00000 91 -8.4716 2.00000 92 -8.3683 2.00000 93 -8.3394 2.00000 94 -8.3085 2.00000 95 -8.2767 2.00000 96 -8.2251 2.00000 97 -8.1580 2.00000 98 -8.1306 2.00000 99 -8.1066 2.00000 100 -8.0535 2.00000 101 -8.0299 2.00000 102 -7.9868 2.00000 103 -7.9804 2.00000 104 -7.9542 2.00000 105 -7.8740 2.00000 106 -7.7915 2.00000 107 -7.7806 2.00000 108 -7.7021 2.00000 109 -7.6740 2.00000 110 -7.6459 2.00000 111 -7.5797 2.00000 112 -7.5693 2.00000 113 -7.5356 2.00000 114 -7.5348 2.00000 115 -7.4464 2.00000 116 -7.4445 2.00000 117 -7.0541 2.00000 118 -7.0208 2.00000 119 -6.8531 2.00000 120 -6.7960 2.00000 121 -6.7597 2.00000 122 -6.7398 2.00000 123 -6.6086 2.00000 124 -6.5824 2.00000 125 -6.4683 2.00000 126 -6.4296 2.00000 127 -6.3692 2.00000 128 -6.3097 2.00000 129 -6.2267 2.00000 130 -6.2031 2.00000 131 -6.1166 2.00000 132 -6.0950 2.00000 133 -5.4724 2.00000 134 -5.4451 2.00000 135 -5.3462 2.00000 136 -5.2594 2.00000 137 -5.2016 2.00000 138 -5.1484 2.00000 139 -4.9655 2.00000 140 -4.8582 2.00000 141 -4.7329 2.00000 142 -4.7328 2.00000 143 -4.5925 2.00000 144 -4.5864 2.00000 145 -4.4294 2.00000 146 -4.4097 2.00000 147 -4.2745 2.00000 148 -4.2629 2.00000 149 -4.1839 2.00000 150 -4.1252 2.00000 151 -4.0307 2.00000 152 -4.0222 2.00000 153 -3.7071 2.00000 154 -3.6618 2.00000 155 -2.7574 2.00000 156 -2.7507 2.00000 157 -2.6514 2.00000 158 -2.6008 2.00000 159 -2.4198 2.00000 160 -2.4137 2.00000 161 -0.8945 0.00000 162 -0.0746 0.00000 163 0.5581 0.00000 164 0.7063 0.00000 165 0.9504 0.00000 166 1.4487 0.00000 167 1.6461 0.00000 168 1.7622 0.00000 169 1.9296 0.00000 170 2.1533 0.00000 171 2.2674 0.00000 172 2.4183 0.00000 173 2.5548 0.00000 174 2.6000 0.00000 175 2.6300 0.00000 176 2.7359 0.00000 177 2.8935 0.00000 178 3.0013 0.00000 179 3.0653 0.00000 180 3.1382 0.00000 181 3.1832 0.00000 182 3.2254 0.00000 183 3.4000 0.00000 184 3.4164 0.00000 185 3.4697 0.00000 186 3.6061 0.00000 187 3.6156 0.00000 188 3.6381 0.00000 189 3.7760 0.00000 190 3.8994 0.00000 191 4.0809 0.00000 192 4.1036 0.00000 193 4.2566 0.00000 194 4.2815 0.00000 195 4.3540 0.00000 196 4.4637 0.00000 197 4.4657 0.00000 198 4.5043 0.00000 199 4.6201 0.00000 200 4.6725 0.00000 201 4.6924 0.00000 202 4.8535 0.00000 203 4.9396 0.00000 204 5.0109 0.00000 205 5.0444 0.00000 206 5.1703 0.00000 207 5.2002 0.00000 208 5.2524 0.00000 209 5.2870 0.00000 210 5.3212 0.00000 211 5.3395 0.00000 212 5.3983 0.00000 213 5.5544 0.00000 214 5.6171 0.00000 215 5.6679 0.00000 216 5.6786 0.00000 217 5.7518 0.00000 218 5.7993 0.00000 219 5.8115 0.00000 220 5.8594 0.00000 221 5.9141 0.00000 222 5.9306 0.00000 223 5.9940 0.00000 224 6.0692 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5435 2.00000 2 -28.5435 2.00000 3 -26.0566 2.00000 4 -26.0566 2.00000 5 -25.6752 2.00000 6 -25.6752 2.00000 7 -25.5624 2.00000 8 -25.5624 2.00000 9 -25.2641 2.00000 10 -25.2641 2.00000 11 -25.1333 2.00000 12 -25.1333 2.00000 13 -24.9854 2.00000 14 -24.9854 2.00000 15 -24.6433 2.00000 16 -24.6433 2.00000 17 -24.4185 2.00000 18 -24.4185 2.00000 19 -24.3493 2.00000 20 -24.3493 2.00000 21 -24.1048 2.00000 22 -24.1048 2.00000 23 -23.3145 2.00000 24 -23.3145 2.00000 25 -23.1471 2.00000 26 -23.1471 2.00000 27 -22.3361 2.00000 28 -22.3361 2.00000 29 -21.9740 2.00000 30 -21.9740 2.00000 31 -21.5710 2.00000 32 -21.5710 2.00000 33 -21.4774 2.00000 34 -21.4774 2.00000 35 -20.8253 2.00000 36 -20.8253 2.00000 37 -20.6723 2.00000 38 -20.6723 2.00000 39 -20.4997 2.00000 40 -20.4997 2.00000 41 -14.7183 2.00000 42 -14.7183 2.00000 43 -13.8634 2.00000 44 -13.8634 2.00000 45 -13.6825 2.00000 46 -13.6825 2.00000 47 -13.5088 2.00000 48 -13.5088 2.00000 49 -12.9327 2.00000 50 -12.9327 2.00000 51 -12.8244 2.00000 52 -12.8244 2.00000 53 -12.6925 2.00000 54 -12.6925 2.00000 55 -11.8821 2.00000 56 -11.8821 2.00000 57 -11.7357 2.00000 58 -11.7357 2.00000 59 -11.4706 2.00000 60 -11.4706 2.00000 61 -11.1324 2.00000 62 -11.1324 2.00000 63 -11.0723 2.00000 64 -11.0723 2.00000 65 -10.8335 2.00000 66 -10.8335 2.00000 67 -10.7604 2.00000 68 -10.7604 2.00000 69 -10.4999 2.00000 70 -10.4999 2.00000 71 -10.3425 2.00000 72 -10.3425 2.00000 73 -10.2468 2.00000 74 -10.2468 2.00000 75 -10.1016 2.00000 76 -10.1016 2.00000 77 -9.8270 2.00000 78 -9.8270 2.00000 79 -9.8124 2.00000 80 -9.8124 2.00000 81 -9.7598 2.00000 82 -9.7598 2.00000 83 -9.3997 2.00000 84 -9.3997 2.00000 85 -9.1485 2.00000 86 -9.1485 2.00000 87 -8.7157 2.00000 88 -8.7157 2.00000 89 -8.5469 2.00000 90 -8.5469 2.00000 91 -8.4260 2.00000 92 -8.4260 2.00000 93 -8.3657 2.00000 94 -8.3657 2.00000 95 -8.2440 2.00000 96 -8.2440 2.00000 97 -8.1352 2.00000 98 -8.1352 2.00000 99 -8.0097 2.00000 100 -8.0097 2.00000 101 -7.9992 2.00000 102 -7.9992 2.00000 103 -7.9000 2.00000 104 -7.9000 2.00000 105 -7.8450 2.00000 106 -7.8450 2.00000 107 -7.7642 2.00000 108 -7.7642 2.00000 109 -7.7115 2.00000 110 -7.7115 2.00000 111 -7.5517 2.00000 112 -7.5517 2.00000 113 -7.5279 2.00000 114 -7.5279 2.00000 115 -7.4195 2.00000 116 -7.4195 2.00000 117 -7.0723 2.00000 118 -7.0723 2.00000 119 -6.8790 2.00000 120 -6.8790 2.00000 121 -6.7324 2.00000 122 -6.7324 2.00000 123 -6.6047 2.00000 124 -6.6047 2.00000 125 -6.3848 2.00000 126 -6.3848 2.00000 127 -6.3072 2.00000 128 -6.3072 2.00000 129 -6.2294 2.00000 130 -6.2294 2.00000 131 -6.0429 2.00000 132 -6.0429 2.00000 133 -5.4096 2.00000 134 -5.4096 2.00000 135 -5.3153 2.00000 136 -5.3153 2.00000 137 -5.2101 2.00000 138 -5.2101 2.00000 139 -4.9414 2.00000 140 -4.9414 2.00000 141 -4.6746 2.00000 142 -4.6746 2.00000 143 -4.5900 2.00000 144 -4.5900 2.00000 145 -4.3677 2.00000 146 -4.3677 2.00000 147 -4.2676 2.00000 148 -4.2676 2.00000 149 -4.1507 2.00000 150 -4.1507 2.00000 151 -4.0839 2.00000 152 -4.0839 2.00000 153 -3.6953 2.00000 154 -3.6953 2.00000 155 -2.7529 2.00000 156 -2.7529 2.00000 157 -2.6281 2.00000 158 -2.6281 2.00000 159 -2.4179 2.00000 160 -2.4179 2.00000 161 -0.8139 0.00000 162 -0.8139 0.00000 163 0.6212 0.00000 164 0.6212 0.00000 165 1.5201 0.00000 166 1.5201 0.00000 167 1.6888 0.00000 168 1.6888 0.00000 169 2.0589 0.00000 170 2.0589 0.00000 171 2.3545 0.00000 172 2.3545 0.00000 173 2.6585 0.00000 174 2.6585 0.00000 175 2.6781 0.00000 176 2.6781 0.00000 177 2.9244 0.00000 178 2.9244 0.00000 179 3.0470 0.00000 180 3.0470 0.00000 181 3.1442 0.00000 182 3.1442 0.00000 183 3.3282 0.00000 184 3.3282 0.00000 185 3.5026 0.00000 186 3.5026 0.00000 187 3.6284 0.00000 188 3.6284 0.00000 189 3.8444 0.00000 190 3.8444 0.00000 191 3.9939 0.00000 192 3.9939 0.00000 193 4.3191 0.00000 194 4.3191 0.00000 195 4.4060 0.00000 196 4.4060 0.00000 197 4.5074 0.00000 198 4.5074 0.00000 199 4.6150 0.00000 200 4.6150 0.00000 201 4.8024 0.00000 202 4.8024 0.00000 203 4.9485 0.00000 204 4.9485 0.00000 205 5.0189 0.00000 206 5.0189 0.00000 207 5.2181 0.00000 208 5.2181 0.00000 209 5.3424 0.00000 210 5.3424 0.00000 211 5.4503 0.00000 212 5.4503 0.00000 213 5.5352 0.00000 214 5.5352 0.00000 215 5.6231 0.00000 216 5.6231 0.00000 217 5.7733 0.00000 218 5.7733 0.00000 219 5.9296 0.00000 220 5.9296 0.00000 221 5.9849 0.00000 222 5.9849 0.00000 223 6.0589 0.00000 224 6.0589 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5420 2.00000 2 -28.5406 2.00000 3 -26.0565 2.00000 4 -26.0521 2.00000 5 -25.6832 2.00000 6 -25.6536 2.00000 7 -25.5992 2.00000 8 -25.5575 2.00000 9 -25.2536 2.00000 10 -25.2455 2.00000 11 -25.1550 2.00000 12 -25.1522 2.00000 13 -24.9882 2.00000 14 -24.9812 2.00000 15 -24.7228 2.00000 16 -24.7044 2.00000 17 -24.4483 2.00000 18 -24.4221 2.00000 19 -24.2528 2.00000 20 -24.2413 2.00000 21 -24.1091 2.00000 22 -24.0901 2.00000 23 -23.3219 2.00000 24 -23.3073 2.00000 25 -23.1481 2.00000 26 -23.1472 2.00000 27 -22.3402 2.00000 28 -22.3281 2.00000 29 -22.0103 2.00000 30 -21.9848 2.00000 31 -21.6393 2.00000 32 -21.5074 2.00000 33 -21.4386 2.00000 34 -21.4276 2.00000 35 -20.8972 2.00000 36 -20.8013 2.00000 37 -20.7047 2.00000 38 -20.6256 2.00000 39 -20.5264 2.00000 40 -20.4809 2.00000 41 -14.7765 2.00000 42 -14.7413 2.00000 43 -13.8831 2.00000 44 -13.8744 2.00000 45 -13.7813 2.00000 46 -13.7391 2.00000 47 -13.4483 2.00000 48 -13.4412 2.00000 49 -13.1337 2.00000 50 -13.1038 2.00000 51 -12.8580 2.00000 52 -12.8301 2.00000 53 -12.5651 2.00000 54 -12.5392 2.00000 55 -11.8658 2.00000 56 -11.7696 2.00000 57 -11.7188 2.00000 58 -11.6624 2.00000 59 -11.4697 2.00000 60 -11.3321 2.00000 61 -11.1579 2.00000 62 -11.1076 2.00000 63 -11.1055 2.00000 64 -11.0483 2.00000 65 -10.8364 2.00000 66 -10.7954 2.00000 67 -10.7556 2.00000 68 -10.7252 2.00000 69 -10.5291 2.00000 70 -10.3597 2.00000 71 -10.3228 2.00000 72 -10.2388 2.00000 73 -10.2093 2.00000 74 -10.1936 2.00000 75 -10.1225 2.00000 76 -10.1217 2.00000 77 -9.9907 2.00000 78 -9.9433 2.00000 79 -9.7914 2.00000 80 -9.7531 2.00000 81 -9.7163 2.00000 82 -9.6989 2.00000 83 -9.4786 2.00000 84 -9.3960 2.00000 85 -9.2359 2.00000 86 -9.0210 2.00000 87 -8.7447 2.00000 88 -8.7348 2.00000 89 -8.6512 2.00000 90 -8.6350 2.00000 91 -8.4487 2.00000 92 -8.4130 2.00000 93 -8.3293 2.00000 94 -8.3202 2.00000 95 -8.2352 2.00000 96 -8.2208 2.00000 97 -8.1562 2.00000 98 -8.1386 2.00000 99 -8.1041 2.00000 100 -8.0923 2.00000 101 -8.0779 2.00000 102 -7.9724 2.00000 103 -7.9640 2.00000 104 -7.8679 2.00000 105 -7.8285 2.00000 106 -7.7860 2.00000 107 -7.7807 2.00000 108 -7.6865 2.00000 109 -7.6852 2.00000 110 -7.6522 2.00000 111 -7.6057 2.00000 112 -7.5816 2.00000 113 -7.5351 2.00000 114 -7.5026 2.00000 115 -7.4441 2.00000 116 -7.3031 2.00000 117 -7.1162 2.00000 118 -6.9990 2.00000 119 -6.9829 2.00000 120 -6.8181 2.00000 121 -6.7654 2.00000 122 -6.7370 2.00000 123 -6.6494 2.00000 124 -6.5092 2.00000 125 -6.4398 2.00000 126 -6.3983 2.00000 127 -6.3943 2.00000 128 -6.3559 2.00000 129 -6.2252 2.00000 130 -6.2054 2.00000 131 -6.1059 2.00000 132 -6.0961 2.00000 133 -5.5041 2.00000 134 -5.4247 2.00000 135 -5.3492 2.00000 136 -5.2499 2.00000 137 -5.1854 2.00000 138 -5.1557 2.00000 139 -4.9757 2.00000 140 -4.8802 2.00000 141 -4.7110 2.00000 142 -4.6960 2.00000 143 -4.6293 2.00000 144 -4.6020 2.00000 145 -4.4860 2.00000 146 -4.3577 2.00000 147 -4.2484 2.00000 148 -4.2279 2.00000 149 -4.1705 2.00000 150 -4.1502 2.00000 151 -4.1087 2.00000 152 -3.9790 2.00000 153 -3.7068 2.00000 154 -3.6599 2.00000 155 -2.7574 2.00000 156 -2.7505 2.00000 157 -2.6691 2.00000 158 -2.5796 2.00000 159 -2.4363 2.00000 160 -2.3924 2.00000 161 -0.5182 0.00000 162 -0.4926 0.00000 163 0.4582 0.00000 164 0.5513 0.00000 165 1.1332 0.00000 166 1.2048 0.00000 167 1.7577 0.00000 168 1.9484 0.00000 169 2.0932 0.00000 170 2.1589 0.00000 171 2.2817 0.00000 172 2.4390 0.00000 173 2.5751 0.00000 174 2.5810 0.00000 175 2.7977 0.00000 176 2.7988 0.00000 177 2.8940 0.00000 178 2.9815 0.00000 179 3.1041 0.00000 180 3.1368 0.00000 181 3.2319 0.00000 182 3.2504 0.00000 183 3.3922 0.00000 184 3.4022 0.00000 185 3.4470 0.00000 186 3.5734 0.00000 187 3.6204 0.00000 188 3.6908 0.00000 189 3.7363 0.00000 190 3.7681 0.00000 191 3.9770 0.00000 192 4.0405 0.00000 193 4.1658 0.00000 194 4.2240 0.00000 195 4.3083 0.00000 196 4.4096 0.00000 197 4.5735 0.00000 198 4.5742 0.00000 199 4.7009 0.00000 200 4.7127 0.00000 201 4.8299 0.00000 202 4.8386 0.00000 203 4.8690 0.00000 204 4.9029 0.00000 205 4.9929 0.00000 206 5.0831 0.00000 207 5.1276 0.00000 208 5.1879 0.00000 209 5.2763 0.00000 210 5.3709 0.00000 211 5.4179 0.00000 212 5.4738 0.00000 213 5.5530 0.00000 214 5.5618 0.00000 215 5.5869 0.00000 216 5.5904 0.00000 217 5.6807 0.00000 218 5.7208 0.00000 219 5.7512 0.00000 220 5.8060 0.00000 221 5.8238 0.00000 222 5.9024 0.00000 223 5.9310 0.00000 224 5.9960 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.970 0.002 0.009 -0.007 0.004 0.018 -0.015 0.000 0.002 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.002 0.009 -0.001 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.007 -0.001 0.001 6.913 -0.002 0.002 10.348 0.001 0.004 10.348 -0.001 -0.002 14.569 -0.002 -0.003 0.005 0.018 -0.001 10.348 0.002 -0.002 14.569 0.003 -0.004 -0.015 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.002 -0.004 0.001 0.002 -0.005 0.001 0.003 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.000 0.007 0.002 -0.000 0.007 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.007 -0.000 -0.001 -0.000 0.000 -0.005 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.007 -0.031 0.024 0.001 0.004 -0.004 0.005 0.017 -0.008 -0.017 0.015 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.007 0.000 0.096 0.009 0.003 -0.010 -0.001 -0.000 0.001 -0.000 -0.002 -0.006 -0.009 -0.031 0.001 0.009 0.100 -0.010 -0.001 -0.011 0.001 -0.007 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.003 -0.010 0.114 -0.001 0.001 -0.013 -0.009 -0.005 0.005 -0.013 0.005 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.001 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.005 -0.000 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.017 -0.001 -0.000 -0.004 -0.005 -0.000 0.000 0.000 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.006 0.013 -0.013 0.001 -0.002 0.001 0.012 0.006 -0.002 0.044 -0.013 0.015 -0.001 -0.009 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288161 Edisp (eV): -5.45554 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81891.17835 82359.41623-88986.75591 -390.75432 225.11336 555.43265 Hartree 86620.10893 86980.06203-81111.06365 -260.39906 89.12850 322.06868 E(xc) -1471.45594 -1470.83372 -1474.19865 -0.64186 0.59546 1.62140 Local ************************165732.21416 640.04858 -273.62034 -835.85747 n-local -841.66720 -835.64445 -859.53172 -1.66133 -2.14280 1.81138 augment 207.76279 208.16193 220.02150 0.61736 -2.76717 -2.43161 Kinetic 6079.90305 6074.96864 6271.17939 11.18957 -36.48472 -41.49714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79787 -6.84963 -5.88783 0.11567 -0.12635 0.07810 ------------------------------------------------------------------------------------- Total 6.80800 3.02901 -1.28407 -1.48540 -0.30407 1.22599 in kB 5.87668 2.61465 -1.10841 -1.28220 -0.26247 1.05828 external pressure = 2.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.380E+01 -.340E+01 0.153E+03 -.296E+01 0.316E+01 -.154E+03 -.875E+00 0.230E+00 0.102E+01 0.200E-03 -.882E-04 -.200E-02 0.380E+01 -.340E+01 0.153E+03 -.296E+01 0.316E+01 -.154E+03 -.875E+00 0.230E+00 0.102E+01 0.200E-03 -.882E-04 -.200E-02 -.445E+01 0.130E+01 -.289E+03 0.434E+01 -.182E+01 0.288E+03 0.118E+00 0.583E+00 0.123E+01 -.487E-04 -.397E-04 0.226E-02 -.445E+01 0.130E+01 -.289E+03 0.434E+01 -.182E+01 0.288E+03 0.118E+00 0.583E+00 0.123E+01 -.487E-04 -.397E-04 0.226E-02 -.364E+01 -.188E+01 -.299E+03 0.325E+01 0.359E+01 0.293E+03 0.410E+00 -.153E+01 0.579E+01 0.416E-03 -.378E-03 0.214E-02 -.327E+01 0.417E+01 0.992E+03 0.175E+01 -.501E+01 -.997E+03 0.140E+01 0.830E+00 0.446E+01 -.495E-03 0.445E-02 -.638E-02 -.364E+01 -.188E+01 -.299E+03 0.325E+01 0.359E+01 0.293E+03 0.410E+00 -.153E+01 0.579E+01 0.416E-03 -.378E-03 0.214E-02 -.327E+01 0.417E+01 0.992E+03 0.175E+01 -.501E+01 -.997E+03 0.140E+01 0.830E+00 0.446E+01 -.495E-03 0.445E-02 -.638E-02 -.190E+03 0.123E+03 -.230E+03 0.226E+03 -.146E+03 0.223E+03 -.361E+02 0.230E+02 0.695E+01 -.725E-03 0.305E-02 0.351E-02 0.215E+03 -.108E+03 0.122E+04 -.251E+03 0.129E+03 -.125E+04 0.364E+02 -.208E+02 0.269E+02 -.315E-02 -.500E-02 -.418E-02 -.190E+03 0.123E+03 -.230E+03 0.226E+03 -.146E+03 0.223E+03 -.361E+02 0.230E+02 0.695E+01 -.725E-03 0.305E-02 0.351E-02 0.215E+03 -.108E+03 0.122E+04 -.251E+03 0.129E+03 -.125E+04 0.364E+02 -.208E+02 0.269E+02 -.315E-02 -.500E-02 -.418E-02 0.112E+02 -.802E+02 -.887E+03 -.123E+02 0.899E+02 0.918E+03 0.117E+01 -.965E+01 -.304E+02 -.682E-03 0.103E-02 0.526E-02 -.325E+02 0.234E+03 0.123E+04 0.388E+02 -.275E+03 -.125E+04 -.635E+01 0.415E+02 0.273E+02 0.178E-02 0.180E-02 -.447E-02 0.112E+02 -.802E+02 -.887E+03 -.123E+02 0.899E+02 0.918E+03 0.117E+01 -.965E+01 -.304E+02 -.682E-03 0.103E-02 0.526E-02 -.325E+02 0.234E+03 0.123E+04 0.388E+02 -.275E+03 -.125E+04 -.635E+01 0.415E+02 0.273E+02 0.178E-02 0.180E-02 -.447E-02 -.224E+02 -.213E+03 0.331E+01 0.269E+02 0.255E+03 -.321E+02 -.453E+01 -.419E+02 0.289E+02 0.159E-03 0.490E-02 0.206E-02 0.803E+02 0.745E+02 0.442E+03 -.888E+02 -.848E+02 -.410E+03 0.846E+01 0.103E+02 -.319E+02 0.305E-02 -.408E-02 -.710E-02 -.224E+02 -.213E+03 0.331E+01 0.269E+02 0.255E+03 -.321E+02 -.453E+01 -.419E+02 0.289E+02 0.159E-03 0.490E-02 0.206E-02 0.803E+02 0.745E+02 0.442E+03 -.888E+02 -.848E+02 -.410E+03 0.846E+01 0.103E+02 -.319E+02 0.305E-02 -.408E-02 -.710E-02 0.171E+03 0.135E+03 -.181E+03 -.206E+03 -.160E+03 0.167E+03 0.348E+02 0.249E+02 0.136E+02 0.113E-03 0.220E-02 0.575E-03 -.224E+03 -.128E+03 0.104E+04 0.257E+03 0.152E+03 -.105E+04 -.331E+02 -.236E+02 0.745E+01 -.131E-02 0.429E-03 -.574E-02 0.171E+03 0.135E+03 -.181E+03 -.206E+03 -.160E+03 0.167E+03 0.348E+02 0.249E+02 0.136E+02 0.113E-03 0.220E-02 0.575E-03 -.224E+03 -.128E+03 0.104E+04 0.257E+03 0.152E+03 -.105E+04 -.331E+02 -.236E+02 0.745E+01 -.131E-02 0.429E-03 -.574E-02 -.292E+01 -.161E+02 0.177E+03 -.136E+02 0.270E+01 -.209E+03 0.165E+02 0.134E+02 0.314E+02 -.536E-02 -.202E-02 0.498E-03 0.164E+02 0.175E+02 0.652E+03 -.161E+02 -.176E+02 -.621E+03 -.249E+00 -.644E-02 -.311E+02 0.485E-02 -.435E-03 -.594E-02 -.292E+01 -.161E+02 0.177E+03 -.136E+02 0.270E+01 -.209E+03 0.165E+02 0.134E+02 0.314E+02 -.536E-02 -.202E-02 0.498E-03 0.164E+02 0.175E+02 0.652E+03 -.161E+02 -.176E+02 -.621E+03 -.249E+00 -.644E-02 -.311E+02 0.485E-02 -.435E-03 -.594E-02 -.253E+02 0.651E+02 0.125E+03 0.521E+02 -.920E+02 -.107E+03 -.268E+02 0.270E+02 -.178E+02 -.404E-02 0.165E-03 -.105E-01 0.549E+02 -.470E+02 0.788E+03 -.816E+02 0.581E+02 -.782E+03 0.267E+02 -.112E+02 -.585E+01 -.186E-03 0.869E-03 -.404E-02 -.253E+02 0.651E+02 0.125E+03 0.521E+02 -.920E+02 -.107E+03 -.268E+02 0.270E+02 -.178E+02 -.404E-02 0.165E-03 -.105E-01 0.549E+02 -.470E+02 0.788E+03 -.816E+02 0.581E+02 -.782E+03 0.267E+02 -.112E+02 -.585E+01 -.186E-03 0.869E-03 -.404E-02 0.551E+02 -.260E+02 0.180E+03 -.783E+02 0.382E+02 -.152E+03 0.233E+02 -.123E+02 -.280E+02 -.462E-02 -.271E-03 -.544E-02 -.507E+02 -.192E+02 0.492E+03 0.381E+02 0.650E+01 -.463E+03 0.126E+02 0.126E+02 -.287E+02 0.314E-02 0.490E-02 -.618E-02 0.551E+02 -.260E+02 0.180E+03 -.783E+02 0.382E+02 -.152E+03 0.233E+02 -.123E+02 -.280E+02 -.462E-02 -.271E-03 -.544E-02 -.507E+02 -.192E+02 0.492E+03 0.381E+02 0.650E+01 -.463E+03 0.126E+02 0.126E+02 -.287E+02 0.314E-02 0.490E-02 -.618E-02 -.378E+01 -.171E+01 -.813E+03 -.137E+02 0.404E+01 0.841E+03 0.175E+02 -.228E+01 -.280E+02 -.514E-04 -.137E-02 0.563E-02 0.482E+02 -.667E+01 -.110E+04 -.672E+02 0.218E+02 0.113E+04 0.190E+02 -.151E+02 -.312E+02 -.436E-02 -.115E-03 0.991E-02 -.378E+01 -.171E+01 -.813E+03 -.137E+02 0.404E+01 0.841E+03 0.175E+02 -.228E+01 -.280E+02 -.514E-04 -.137E-02 0.563E-02 0.482E+02 -.667E+01 -.110E+04 -.672E+02 0.218E+02 0.113E+04 0.190E+02 -.151E+02 -.312E+02 -.436E-02 -.115E-03 0.991E-02 -.303E+01 -.265E+01 -.737E+03 0.211E+02 0.547E+01 0.763E+03 -.181E+02 -.278E+01 -.267E+02 -.771E-03 0.359E-02 0.236E-02 -.365E+02 0.814E+01 -.110E+04 0.555E+02 0.129E+02 0.112E+04 -.190E+02 -.210E+02 -.245E+02 0.129E-02 -.523E-03 0.336E-02 -.303E+01 -.265E+01 -.737E+03 0.211E+02 0.547E+01 0.763E+03 -.181E+02 -.278E+01 -.267E+02 -.771E-03 0.359E-02 0.236E-02 -.365E+02 0.814E+01 -.110E+04 0.555E+02 0.129E+02 0.112E+04 -.190E+02 -.210E+02 -.245E+02 0.129E-02 -.523E-03 0.336E-02 -.550E+02 -.395E+01 -.114E+04 0.943E+02 -.636E+01 0.113E+04 -.392E+02 0.102E+02 0.124E+02 0.486E-02 -.469E-02 0.955E-02 0.629E+01 -.877E+01 -.406E+03 -.486E+01 0.230E+02 0.432E+03 -.141E+01 -.143E+02 -.258E+02 -.218E-02 0.327E-02 -.113E-02 -.550E+02 -.395E+01 -.114E+04 0.943E+02 -.636E+01 0.113E+04 -.392E+02 0.102E+02 0.124E+02 0.486E-02 -.469E-02 0.955E-02 0.629E+01 -.877E+01 -.406E+03 -.486E+01 0.230E+02 0.432E+03 -.141E+01 -.143E+02 -.258E+02 -.218E-02 0.327E-02 -.113E-02 0.630E+01 -.654E+02 -.139E+02 -.786E+01 0.728E+02 0.177E+02 0.158E+01 -.741E+01 -.379E+01 -.998E-04 -.769E-04 -.416E-03 -.435E+01 0.246E+02 0.174E+03 0.664E+01 -.289E+02 -.178E+03 -.229E+01 0.435E+01 0.419E+01 0.351E-03 -.264E-03 -.125E-02 0.630E+01 -.654E+02 -.139E+02 -.786E+01 0.728E+02 0.177E+02 0.158E+01 -.741E+01 -.379E+01 -.998E-04 -.769E-04 -.416E-03 -.435E+01 0.246E+02 0.174E+03 0.664E+01 -.289E+02 -.178E+03 -.229E+01 0.435E+01 0.419E+01 0.351E-03 -.264E-03 -.125E-02 -.479E+02 0.219E+02 -.133E+02 0.540E+02 -.258E+02 0.172E+02 -.613E+01 0.387E+01 -.384E+01 -.152E-03 -.886E-04 -.294E-03 0.209E+02 -.114E+02 0.175E+03 -.245E+02 0.148E+02 -.179E+03 0.357E+01 -.344E+01 0.431E+01 0.351E-03 -.182E-03 -.831E-03 -.479E+02 0.219E+02 -.133E+02 0.540E+02 -.258E+02 0.172E+02 -.613E+01 0.387E+01 -.384E+01 -.152E-03 -.886E-04 -.294E-03 0.209E+02 -.114E+02 0.175E+03 -.245E+02 0.148E+02 -.179E+03 0.357E+01 -.344E+01 0.431E+01 0.351E-03 -.182E-03 -.831E-03 0.554E+02 0.273E+02 0.889E+02 -.611E+02 -.290E+02 -.944E+02 0.575E+01 0.181E+01 0.549E+01 0.260E-03 0.167E-03 -.643E-03 -.341E+02 -.212E+02 0.107E+03 0.403E+02 0.248E+02 -.105E+03 -.619E+01 -.368E+01 -.125E+01 -.253E-03 -.760E-04 -.975E-03 0.554E+02 0.273E+02 0.889E+02 -.611E+02 -.290E+02 -.944E+02 0.575E+01 0.181E+01 0.549E+01 0.260E-03 0.167E-03 -.643E-03 -.341E+02 -.212E+02 0.107E+03 0.403E+02 0.248E+02 -.105E+03 -.619E+01 -.368E+01 -.125E+01 -.253E-03 -.760E-04 -.975E-03 0.134E+02 -.622E+02 -.279E+01 -.150E+02 0.699E+02 0.488E+01 0.152E+01 -.778E+01 -.207E+01 -.132E-03 0.857E-05 -.832E-03 -.128E+02 0.313E+02 0.195E+03 0.139E+02 -.372E+02 -.199E+03 -.114E+01 0.606E+01 0.445E+01 0.977E-05 -.430E-03 -.121E-02 0.134E+02 -.622E+02 -.279E+01 -.150E+02 0.699E+02 0.488E+01 0.152E+01 -.778E+01 -.207E+01 -.132E-03 0.857E-05 -.832E-03 -.128E+02 0.313E+02 0.195E+03 0.139E+02 -.372E+02 -.199E+03 -.114E+01 0.606E+01 0.445E+01 0.977E-05 -.430E-03 -.121E-02 -.729E+02 -.121E+02 0.634E+02 0.807E+02 0.126E+02 -.655E+02 -.777E+01 -.643E+00 0.204E+01 0.154E-03 0.104E-03 -.106E-02 0.351E+01 -.641E+01 0.156E+03 -.695E+01 0.693E+01 -.160E+03 0.352E+01 -.512E+00 0.464E+01 -.133E-03 0.279E-03 -.141E-02 -.729E+02 -.121E+02 0.634E+02 0.807E+02 0.126E+02 -.655E+02 -.777E+01 -.643E+00 0.204E+01 0.154E-03 0.104E-03 -.106E-02 0.351E+01 -.641E+01 0.156E+03 -.695E+01 0.693E+01 -.160E+03 0.352E+01 -.512E+00 0.464E+01 -.133E-03 0.279E-03 -.141E-02 0.270E+02 0.268E+02 0.795E+02 -.290E+02 -.310E+02 -.832E+02 0.202E+01 0.416E+01 0.373E+01 -.150E-03 0.223E-03 -.837E-03 -.593E+02 -.329E+02 0.115E+03 0.661E+02 0.367E+02 -.117E+03 -.681E+01 -.374E+01 0.201E+01 -.196E-03 -.151E-03 -.979E-03 0.270E+02 0.268E+02 0.795E+02 -.290E+02 -.310E+02 -.832E+02 0.202E+01 0.416E+01 0.373E+01 -.150E-03 0.223E-03 -.837E-03 -.593E+02 -.329E+02 0.115E+03 0.661E+02 0.367E+02 -.117E+03 -.681E+01 -.374E+01 0.201E+01 -.196E-03 -.151E-03 -.979E-03 0.307E+00 -.201E+02 -.513E+02 -.125E+01 0.244E+02 0.458E+02 0.960E+00 -.429E+01 0.546E+01 0.154E-04 0.126E-04 0.643E-03 0.227E+02 0.593E+02 -.136E+03 -.234E+02 -.662E+02 0.133E+03 0.747E+00 0.687E+01 0.332E+01 -.183E-03 -.177E-03 0.108E-02 0.307E+00 -.201E+02 -.513E+02 -.125E+01 0.244E+02 0.458E+02 0.960E+00 -.429E+01 0.546E+01 0.154E-04 0.126E-04 0.643E-03 0.227E+02 0.593E+02 -.136E+03 -.234E+02 -.662E+02 0.133E+03 0.747E+00 0.687E+01 0.332E+01 -.183E-03 -.177E-03 0.108E-02 -.485E+02 0.157E+02 -.113E+03 0.546E+02 -.199E+02 0.111E+03 -.608E+01 0.415E+01 0.142E+01 -.404E-04 0.249E-04 0.844E-03 -.460E+02 -.202E+02 -.149E+03 0.522E+02 0.227E+02 0.146E+03 -.615E+01 -.242E+01 0.311E+01 0.207E-04 0.720E-04 0.106E-02 -.485E+02 0.157E+02 -.113E+03 0.546E+02 -.199E+02 0.111E+03 -.608E+01 0.415E+01 0.142E+01 -.404E-04 0.249E-04 0.844E-03 -.460E+02 -.202E+02 -.149E+03 0.522E+02 0.227E+02 0.146E+03 -.615E+01 -.242E+01 0.311E+01 0.207E-04 0.720E-04 0.106E-02 0.497E+02 0.149E+02 -.103E+03 -.561E+02 -.191E+02 0.102E+03 0.635E+01 0.414E+01 0.129E+01 0.368E-04 0.158E-03 0.684E-03 0.472E+02 -.134E+02 -.146E+03 -.534E+02 0.152E+02 0.142E+03 0.618E+01 -.183E+01 0.350E+01 0.353E-03 -.110E-03 0.109E-02 0.497E+02 0.149E+02 -.103E+03 -.561E+02 -.191E+02 0.102E+03 0.635E+01 0.414E+01 0.129E+01 0.368E-04 0.158E-03 0.684E-03 0.472E+02 -.134E+02 -.146E+03 -.534E+02 0.152E+02 0.142E+03 0.618E+01 -.183E+01 0.350E+01 0.353E-03 -.110E-03 0.109E-02 -.330E+01 -.154E+02 -.368E+02 0.453E+01 0.194E+02 0.312E+02 -.123E+01 -.392E+01 0.555E+01 -.109E-03 -.110E-03 0.804E-03 -.162E+02 0.698E+02 -.168E+03 0.167E+02 -.776E+02 0.167E+03 -.475E+00 0.778E+01 0.124E+01 0.839E-04 0.207E-03 0.118E-02 -.330E+01 -.154E+02 -.368E+02 0.453E+01 0.194E+02 0.312E+02 -.123E+01 -.392E+01 0.555E+01 -.109E-03 -.110E-03 0.804E-03 -.162E+02 0.698E+02 -.168E+03 0.167E+02 -.776E+02 0.167E+03 -.475E+00 0.778E+01 0.124E+01 0.839E-04 0.207E-03 0.118E-02 0.288E+02 -.719E+02 -.187E+03 -.321E+02 0.793E+02 0.186E+03 0.329E+01 -.754E+01 0.818E+00 0.325E-04 0.107E-03 0.146E-02 0.401E+02 0.125E+02 -.260E+01 -.468E+02 -.142E+02 -.161E+01 0.669E+01 0.170E+01 0.415E+01 0.172E-03 0.889E-04 0.286E-03 0.288E+02 -.719E+02 -.187E+03 -.321E+02 0.793E+02 0.186E+03 0.329E+01 -.754E+01 0.818E+00 0.325E-04 0.107E-03 0.146E-02 0.401E+02 0.125E+02 -.260E+01 -.468E+02 -.142E+02 -.161E+01 0.669E+01 0.170E+01 0.415E+01 0.172E-03 0.889E-04 0.286E-03 0.495E+02 0.419E+02 -.240E+03 -.545E+02 -.465E+02 0.245E+03 0.497E+01 0.469E+01 -.491E+01 0.158E-03 -.192E-03 0.147E-02 -.331E+02 0.175E+02 -.739E+01 0.394E+02 -.198E+02 0.332E+01 -.633E+01 0.235E+01 0.401E+01 -.940E-04 0.900E-04 0.414E-04 0.495E+02 0.419E+02 -.240E+03 -.545E+02 -.465E+02 0.245E+03 0.497E+01 0.469E+01 -.491E+01 0.158E-03 -.192E-03 0.147E-02 -.331E+02 0.175E+02 -.739E+01 0.394E+02 -.198E+02 0.332E+01 -.633E+01 0.235E+01 0.401E+01 -.940E-04 0.900E-04 0.414E-04 ----------------------------------------------------------------------------------------------- -.184E+02 0.140E+02 0.188E+03 -.156E-12 -.604E-13 -.239E-12 0.184E+02 -.140E+02 -.188E+03 -.153E-01 0.227E-01 -.321E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02412 -0.18242 15.16323 -0.029370 0.001525 -0.062580 3.58112 4.76787 15.16323 -0.029370 0.001525 -0.062580 6.72924 9.18544 21.21194 -0.014308 0.061908 0.037561 3.12400 4.23514 21.21194 -0.014308 0.061908 0.037561 3.16151 8.18292 19.01120 0.015311 0.173732 -0.085990 4.14715 1.32274 12.86727 -0.107901 -0.000070 0.051756 6.76675 3.23262 19.01120 0.015311 0.173732 -0.085990 0.54191 6.27303 12.86727 -0.107901 -0.000070 0.051756 0.79381 2.41340 18.90705 -0.015840 -0.005377 -0.011758 6.64283 7.00226 12.25205 -0.076846 0.075006 -0.009516 4.39904 7.36369 18.90705 -0.015840 -0.005377 -0.011758 3.03760 2.05197 12.25205 -0.076846 0.075006 -0.009516 3.09604 8.66577 20.51046 0.022349 -0.004917 -0.008309 4.42459 0.03136 12.23890 0.016610 -0.093724 -0.058278 6.70128 3.71548 20.51046 0.022349 -0.004917 -0.008309 0.81935 4.98166 12.23890 0.016610 -0.093724 -0.058278 3.19868 9.38420 18.20152 -0.012809 -0.106066 0.107355 3.76253 1.02135 14.34823 -0.011590 0.008408 0.023908 6.80392 4.43390 18.20152 -0.012809 -0.106066 0.107355 0.15730 5.97164 14.34823 -0.011590 0.008408 0.023908 1.97988 7.32730 18.76908 -0.029443 -0.053490 -0.002472 5.37212 2.18551 12.91292 0.173955 0.131968 0.007681 5.58512 2.37701 18.76908 -0.029443 -0.053490 -0.002472 1.76689 7.13581 12.91292 0.173955 0.131968 0.007681 1.22809 0.59354 16.65791 -0.027511 0.004928 0.038314 5.78020 8.66951 14.04452 0.070928 -0.162332 -0.041129 4.83333 5.54384 16.65791 -0.027511 0.004928 0.038314 2.17497 3.71922 14.04452 0.070928 -0.162332 -0.041129 1.88667 4.95455 16.46492 0.018312 0.098950 0.049418 5.07532 4.66613 13.85974 0.053834 -0.028275 0.036866 5.49191 0.00425 16.46492 0.018312 0.098950 0.049418 1.47008 9.61642 13.85974 0.053834 -0.028275 0.036866 0.69014 7.84396 16.00245 0.009858 -0.035066 -0.025437 6.96726 1.92733 14.85092 -0.054502 -0.024884 -0.011239 4.29538 2.89366 16.00245 0.009858 -0.035066 -0.025437 3.36202 6.87763 14.85092 -0.054502 -0.024884 -0.011239 1.10797 0.58519 20.78141 0.019642 0.040238 0.021633 0.99822 7.81312 21.92997 -0.017902 0.005586 0.012624 4.71320 5.53549 20.78141 0.019642 0.040238 0.021633 4.60346 2.86283 21.92997 -0.017902 0.005586 0.012624 1.54781 5.50519 20.54815 0.006957 0.038768 0.063739 1.61492 3.00681 21.98405 0.041883 0.046119 0.027155 5.15304 0.55490 20.54815 0.006957 0.038768 0.063739 5.22015 7.95711 21.98405 0.041883 0.046119 0.027155 2.87925 5.35503 23.05628 0.050085 -0.077117 -0.049949 3.21576 3.42324 19.37971 0.023802 0.002219 -0.001245 6.48449 0.40473 23.05628 0.050085 -0.077117 -0.049949 6.82099 8.37353 19.37971 0.023802 0.002219 -0.001245 1.06351 1.43700 17.10798 0.000646 0.066029 -0.008531 6.15411 7.98348 13.38398 -0.000479 0.045747 0.067690 4.66875 6.38729 17.10798 0.000646 0.066029 -0.008531 2.54888 3.03319 13.38398 -0.000479 0.045747 0.067690 1.95631 0.14854 17.13432 0.040016 -0.027069 0.029417 5.23290 9.21139 13.37818 -0.045685 -0.024340 -0.043183 5.56154 5.09884 17.13432 0.040016 -0.027069 0.029417 1.62766 4.26110 13.37818 -0.045685 -0.024340 -0.043183 1.18351 4.75273 15.80647 -0.037219 0.082147 -0.078121 5.93266 5.15424 14.02273 -0.081599 -0.081522 -0.035081 4.78874 9.70302 15.80647 -0.037219 0.082147 -0.078121 2.32742 0.20395 14.02273 -0.081599 -0.081522 -0.035081 1.69453 5.88639 16.70085 0.019634 -0.082286 -0.004696 5.24251 3.86888 13.28771 -0.045414 0.082050 0.074849 5.29976 0.93610 16.70085 0.019634 -0.082286 -0.004696 1.63728 8.81918 13.28771 -0.045414 0.082050 0.074849 1.63717 7.91723 15.74859 -0.010108 -0.045659 -0.018576 6.34533 2.02367 14.02590 0.055961 0.010737 0.011354 5.24240 2.96693 15.74859 -0.010108 -0.045659 -0.018576 2.74010 6.97397 14.02590 0.055961 0.010737 0.011354 0.37014 7.11626 15.33507 0.014633 -0.009793 -0.005870 0.58962 2.38606 14.59409 0.012939 0.005075 -0.034811 3.97537 2.16597 15.33507 0.014633 -0.009793 -0.005870 4.19486 7.33636 14.59409 0.012939 0.005075 -0.034811 0.97749 1.20060 19.99018 0.007181 -0.011494 -0.048686 0.90832 6.92747 21.48845 0.024220 -0.006066 0.004144 4.58272 6.15089 19.99018 0.007181 -0.011494 -0.048686 4.51355 1.97718 21.48845 0.024220 -0.006066 0.004144 1.91293 0.03380 20.57921 0.000692 -0.004141 -0.051759 1.83746 8.13610 21.48787 0.017820 -0.022167 0.013546 5.51816 4.98409 20.57921 0.000692 -0.004141 -0.051759 5.44269 3.18581 21.48787 0.017820 -0.022167 0.013546 0.73260 4.97127 20.36936 -0.010119 -0.009486 -0.016660 0.77443 3.24476 21.49501 -0.003900 0.005538 0.033007 4.33784 0.02097 20.36936 -0.010119 -0.009486 -0.016660 4.37967 8.19506 21.49501 -0.003900 0.005538 0.033007 1.71965 6.08206 19.73381 0.001208 -0.006137 -0.013157 1.67018 2.03506 21.81484 -0.033702 0.003892 -0.012085 5.32489 1.13176 19.73381 0.001208 -0.006137 -0.013157 5.27541 6.98535 21.81484 -0.033702 0.003892 -0.012085 2.46766 6.23833 22.96762 -0.021948 -0.091438 0.029825 2.40429 3.20877 18.86707 -0.019345 -0.011932 -0.028203 6.07289 1.28803 22.96762 -0.021948 -0.091438 0.029825 6.00953 8.15906 18.86707 -0.019345 -0.011932 -0.028203 -1.32222 -0.11622 23.62359 0.005244 0.029980 0.057712 0.40458 8.07172 18.87374 -0.016180 0.004297 -0.032232 2.28302 4.83407 23.62359 0.005244 0.029980 0.057712 4.00982 3.12142 18.87374 -0.016180 0.004297 -0.032232 ----------------------------------------------------------------------------------- total drift: 0.000872 -0.001038 0.005556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0736732873 eV energy without entropy= -505.0736732873 energy(sigma->0) = -505.07367329 d Force = 0.5695212E-02[ 0.195E-03, 0.112E-01] d Energy = 0.5703211E-02-0.800E-05 d Force =-0.1020302E+02[-0.101E+02,-0.103E+02] d Ewald =-0.1020301E+02-0.135E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 495( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2789915E-02 (-0.1501500E+00) number of electron 319.9999995 magnetization augmentation part 24.2992192 magnetization free energy = -0.499620927618E+03 energy without entropy= -0.499620927618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 495( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2879751E-02 (-0.3101544E-02) number of electron 319.9999995 magnetization augmentation part 24.2993437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.0413 free energy = -0.499623807369E+03 energy without entropy= -0.499623807369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 495( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1478327E-03 (-0.5472220E-04) number of electron 319.9999995 magnetization augmentation part 24.2995235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 1.0400 1.8583 free energy = -0.499623659536E+03 energy without entropy= -0.499623659536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 495( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3002391E-04 (-0.3457074E-04) number of electron 319.9999995 magnetization augmentation part 24.2995542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.1198 0.9970 0.9970 free energy = -0.499623629513E+03 energy without entropy= -0.499623629513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 495( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2614470E-06 (-0.6435050E-05) number of electron 319.9999995 magnetization augmentation part 24.2995542 magnetization free energy = -0.499623629774E+03 energy without entropy= -0.499623629774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6105 2 -41.6105 3 -44.6774 4 -44.6774 5-100.0910 6 -96.4875 7-100.0910 8 -96.4875 9 -79.8398 10 -75.9916 11 -79.8398 12 -75.9916 13 -80.2052 14 -76.0007 15 -80.2052 16 -76.0007 17 -79.4256 18 -76.4622 19 -79.4256 20 -76.4622 21 -79.8002 22 -76.3427 23 -79.8002 24 -76.3427 25 -78.5531 26 -76.8661 27 -78.5531 28 -76.8661 29 -78.4174 30 -76.8532 31 -78.4174 32 -76.8532 33 -77.6643 34 -77.4041 35 -77.6643 36 -77.4041 37 -80.7673 38 -80.7208 39 -80.7673 40 -80.7208 41 -80.7142 42 -80.6624 43 -80.7142 44 -80.6624 45 -81.3402 46 -79.9265 47 -81.3402 48 -79.9265 49 -42.5565 50 -39.7393 51 -42.5565 52 -39.7393 53 -42.2761 54 -39.7958 55 -42.2761 56 -39.7958 57 -41.8754 58 -40.1393 59 -41.8754 60 -40.1393 61 -42.2065 62 -40.1611 63 -42.2065 64 -40.1611 65 -41.6193 66 -39.9495 67 -41.6193 68 -39.9495 69 -40.2355 70 -41.0883 71 -40.2355 72 -41.0883 73 -43.7034 74 -44.2194 75 -43.7034 76 -44.2194 77 -44.1530 78 -44.0647 79 -44.1530 80 -44.0647 81 -44.2150 82 -43.9797 83 -44.2150 84 -43.9797 85 -43.5578 86 -44.2181 87 -43.5578 88 -44.2181 89 -45.0646 90 -43.3546 91 -45.0646 92 -43.3546 93 -45.1615 94 -43.2387 95 -45.1615 96 -43.2387 E-fermi : -2.0829 XC(G=0): -4.2065 alpha+bet : -3.1374 Fermi energy: -2.0828719083 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5502 2.00000 2 -28.5314 2.00000 3 -26.0664 2.00000 4 -26.0379 2.00000 5 -25.7074 2.00000 6 -25.6301 2.00000 7 -25.5323 2.00000 8 -25.4695 2.00000 9 -25.4589 2.00000 10 -25.2243 2.00000 11 -25.1134 2.00000 12 -25.0641 2.00000 13 -25.0004 2.00000 14 -24.9761 2.00000 15 -24.6421 2.00000 16 -24.6339 2.00000 17 -24.4207 2.00000 18 -24.3938 2.00000 19 -24.3626 2.00000 20 -24.3414 2.00000 21 -24.1441 2.00000 22 -24.0552 2.00000 23 -23.3224 2.00000 24 -23.2964 2.00000 25 -23.1415 2.00000 26 -23.1407 2.00000 27 -22.3469 2.00000 28 -22.3334 2.00000 29 -21.9750 2.00000 30 -21.9721 2.00000 31 -21.6584 2.00000 32 -21.5489 2.00000 33 -21.4541 2.00000 34 -21.4301 2.00000 35 -20.9173 2.00000 36 -20.7603 2.00000 37 -20.7358 2.00000 38 -20.6135 2.00000 39 -20.5370 2.00000 40 -20.4850 2.00000 41 -14.8430 2.00000 42 -14.4840 2.00000 43 -13.9529 2.00000 44 -13.8490 2.00000 45 -13.7925 2.00000 46 -13.7656 2.00000 47 -13.5406 2.00000 48 -13.2207 2.00000 49 -12.9549 2.00000 50 -12.8701 2.00000 51 -12.8620 2.00000 52 -12.8209 2.00000 53 -12.6446 2.00000 54 -12.6241 2.00000 55 -11.9822 2.00000 56 -11.8737 2.00000 57 -11.7765 2.00000 58 -11.6968 2.00000 59 -11.6778 2.00000 60 -11.2307 2.00000 61 -11.1842 2.00000 62 -11.1025 2.00000 63 -11.0823 2.00000 64 -11.0031 2.00000 65 -10.8806 2.00000 66 -10.8071 2.00000 67 -10.7096 2.00000 68 -10.6913 2.00000 69 -10.5321 2.00000 70 -10.5275 2.00000 71 -10.3799 2.00000 72 -10.3230 2.00000 73 -10.2666 2.00000 74 -10.2094 2.00000 75 -10.2040 2.00000 76 -9.9852 2.00000 77 -9.9494 2.00000 78 -9.8485 2.00000 79 -9.7809 2.00000 80 -9.7798 2.00000 81 -9.7543 2.00000 82 -9.6620 2.00000 83 -9.5321 2.00000 84 -9.4379 2.00000 85 -9.0291 2.00000 86 -9.0217 2.00000 87 -8.8405 2.00000 88 -8.6619 2.00000 89 -8.5645 2.00000 90 -8.5315 2.00000 91 -8.4996 2.00000 92 -8.4371 2.00000 93 -8.3839 2.00000 94 -8.3721 2.00000 95 -8.3218 2.00000 96 -8.2395 2.00000 97 -8.2188 2.00000 98 -8.1207 2.00000 99 -8.0161 2.00000 100 -7.9906 2.00000 101 -7.9793 2.00000 102 -7.9458 2.00000 103 -7.9221 2.00000 104 -7.8620 2.00000 105 -7.8383 2.00000 106 -7.8271 2.00000 107 -7.7584 2.00000 108 -7.7583 2.00000 109 -7.7129 2.00000 110 -7.6742 2.00000 111 -7.5586 2.00000 112 -7.5504 2.00000 113 -7.5139 2.00000 114 -7.4614 2.00000 115 -7.4381 2.00000 116 -7.2488 2.00000 117 -7.1066 2.00000 118 -6.9576 2.00000 119 -6.9558 2.00000 120 -6.7709 2.00000 121 -6.7400 2.00000 122 -6.7326 2.00000 123 -6.7056 2.00000 124 -6.6486 2.00000 125 -6.4803 2.00000 126 -6.4208 2.00000 127 -6.2961 2.00000 128 -6.2703 2.00000 129 -6.2127 2.00000 130 -6.2032 2.00000 131 -6.0588 2.00000 132 -6.0068 2.00000 133 -5.4468 2.00000 134 -5.4130 2.00000 135 -5.3361 2.00000 136 -5.2985 2.00000 137 -5.2310 2.00000 138 -5.1591 2.00000 139 -5.0487 2.00000 140 -4.8211 2.00000 141 -4.7336 2.00000 142 -4.7010 2.00000 143 -4.5767 2.00000 144 -4.5494 2.00000 145 -4.3989 2.00000 146 -4.3584 2.00000 147 -4.2445 2.00000 148 -4.2429 2.00000 149 -4.2115 2.00000 150 -4.1311 2.00000 151 -4.0896 2.00000 152 -4.0642 2.00000 153 -3.7437 2.00000 154 -3.6575 2.00000 155 -2.7664 2.00000 156 -2.7498 2.00000 157 -2.6812 2.00000 158 -2.5821 2.00000 159 -2.4173 2.00000 160 -2.4087 2.00000 161 -1.2853 0.00000 162 0.0844 0.00000 163 0.2217 0.00000 164 0.6466 0.00000 165 1.1784 0.00000 166 1.4391 0.00000 167 1.9033 0.00000 168 1.9553 0.00000 169 2.0243 0.00000 170 2.1297 0.00000 171 2.1832 0.00000 172 2.3602 0.00000 173 2.4932 0.00000 174 2.5366 0.00000 175 2.6703 0.00000 176 2.8298 0.00000 177 2.9020 0.00000 178 2.9375 0.00000 179 3.0180 0.00000 180 3.1140 0.00000 181 3.1267 0.00000 182 3.2510 0.00000 183 3.3169 0.00000 184 3.4084 0.00000 185 3.4455 0.00000 186 3.6261 0.00000 187 3.6594 0.00000 188 3.7571 0.00000 189 3.8381 0.00000 190 3.9241 0.00000 191 3.9531 0.00000 192 4.0469 0.00000 193 4.1128 0.00000 194 4.1510 0.00000 195 4.2015 0.00000 196 4.3061 0.00000 197 4.3212 0.00000 198 4.4835 0.00000 199 4.4971 0.00000 200 4.6135 0.00000 201 4.8729 0.00000 202 4.9750 0.00000 203 5.0935 0.00000 204 5.1231 0.00000 205 5.1652 0.00000 206 5.2109 0.00000 207 5.2646 0.00000 208 5.3205 0.00000 209 5.3663 0.00000 210 5.4012 0.00000 211 5.4365 0.00000 212 5.5232 0.00000 213 5.5350 0.00000 214 5.5491 0.00000 215 5.6353 0.00000 216 5.6518 0.00000 217 5.6958 0.00000 218 5.7641 0.00000 219 5.7775 0.00000 220 5.8130 0.00000 221 5.8132 0.00000 222 5.9221 0.00000 223 6.0299 0.00000 224 6.0721 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5434 2.00000 2 -28.5340 2.00000 3 -26.0574 2.00000 4 -26.0431 2.00000 5 -25.6969 2.00000 6 -25.6616 2.00000 7 -25.5100 2.00000 8 -25.4750 2.00000 9 -25.4168 2.00000 10 -25.2964 2.00000 11 -25.1064 2.00000 12 -25.0825 2.00000 13 -24.9938 2.00000 14 -24.9816 2.00000 15 -24.6978 2.00000 16 -24.6852 2.00000 17 -24.4537 2.00000 18 -24.4377 2.00000 19 -24.2454 2.00000 20 -24.2272 2.00000 21 -24.1252 2.00000 22 -24.0630 2.00000 23 -23.3166 2.00000 24 -23.3035 2.00000 25 -23.1417 2.00000 26 -23.1412 2.00000 27 -22.3413 2.00000 28 -22.3347 2.00000 29 -21.9974 2.00000 30 -21.9944 2.00000 31 -21.6215 2.00000 32 -21.5259 2.00000 33 -21.4891 2.00000 34 -21.4256 2.00000 35 -20.8579 2.00000 36 -20.7814 2.00000 37 -20.7156 2.00000 38 -20.6515 2.00000 39 -20.5284 2.00000 40 -20.5043 2.00000 41 -14.8155 2.00000 42 -14.6517 2.00000 43 -13.9471 2.00000 44 -13.8851 2.00000 45 -13.7988 2.00000 46 -13.7810 2.00000 47 -13.4089 2.00000 48 -13.2807 2.00000 49 -13.1209 2.00000 50 -13.1141 2.00000 51 -12.8314 2.00000 52 -12.8110 2.00000 53 -12.5722 2.00000 54 -12.5119 2.00000 55 -11.9235 2.00000 56 -11.9143 2.00000 57 -11.6046 2.00000 58 -11.5567 2.00000 59 -11.5565 2.00000 60 -11.2868 2.00000 61 -11.1514 2.00000 62 -11.1083 2.00000 63 -11.1052 2.00000 64 -11.0433 2.00000 65 -10.8676 2.00000 66 -10.7873 2.00000 67 -10.7260 2.00000 68 -10.6943 2.00000 69 -10.4695 2.00000 70 -10.4645 2.00000 71 -10.2978 2.00000 72 -10.2572 2.00000 73 -10.2423 2.00000 74 -10.2038 2.00000 75 -10.1409 2.00000 76 -10.0882 2.00000 77 -9.9995 2.00000 78 -9.9209 2.00000 79 -9.8105 2.00000 80 -9.7333 2.00000 81 -9.7213 2.00000 82 -9.6208 2.00000 83 -9.4946 2.00000 84 -9.4791 2.00000 85 -9.0786 2.00000 86 -9.0621 2.00000 87 -8.8059 2.00000 88 -8.6988 2.00000 89 -8.6285 2.00000 90 -8.5756 2.00000 91 -8.4740 2.00000 92 -8.3668 2.00000 93 -8.3340 2.00000 94 -8.3051 2.00000 95 -8.2745 2.00000 96 -8.2203 2.00000 97 -8.1543 2.00000 98 -8.1324 2.00000 99 -8.1022 2.00000 100 -8.0483 2.00000 101 -8.0249 2.00000 102 -7.9824 2.00000 103 -7.9757 2.00000 104 -7.9508 2.00000 105 -7.8691 2.00000 106 -7.7854 2.00000 107 -7.7763 2.00000 108 -7.6985 2.00000 109 -7.6700 2.00000 110 -7.6407 2.00000 111 -7.5716 2.00000 112 -7.5646 2.00000 113 -7.5345 2.00000 114 -7.5340 2.00000 115 -7.4429 2.00000 116 -7.4420 2.00000 117 -7.0554 2.00000 118 -7.0239 2.00000 119 -6.8542 2.00000 120 -6.7960 2.00000 121 -6.7517 2.00000 122 -6.7327 2.00000 123 -6.6151 2.00000 124 -6.5835 2.00000 125 -6.4698 2.00000 126 -6.4223 2.00000 127 -6.3602 2.00000 128 -6.3135 2.00000 129 -6.2277 2.00000 130 -6.2030 2.00000 131 -6.1154 2.00000 132 -6.0933 2.00000 133 -5.4695 2.00000 134 -5.4419 2.00000 135 -5.3451 2.00000 136 -5.2570 2.00000 137 -5.2026 2.00000 138 -5.1497 2.00000 139 -4.9653 2.00000 140 -4.8586 2.00000 141 -4.7366 2.00000 142 -4.7356 2.00000 143 -4.5951 2.00000 144 -4.5896 2.00000 145 -4.4309 2.00000 146 -4.4109 2.00000 147 -4.2755 2.00000 148 -4.2646 2.00000 149 -4.1874 2.00000 150 -4.1290 2.00000 151 -4.0327 2.00000 152 -4.0246 2.00000 153 -3.7148 2.00000 154 -3.6691 2.00000 155 -2.7582 2.00000 156 -2.7521 2.00000 157 -2.6548 2.00000 158 -2.6048 2.00000 159 -2.4207 2.00000 160 -2.4151 2.00000 161 -0.8932 0.00000 162 -0.0766 0.00000 163 0.5599 0.00000 164 0.7111 0.00000 165 0.9517 0.00000 166 1.4519 0.00000 167 1.6446 0.00000 168 1.7660 0.00000 169 1.9277 0.00000 170 2.1560 0.00000 171 2.2713 0.00000 172 2.4217 0.00000 173 2.5565 0.00000 174 2.5995 0.00000 175 2.6299 0.00000 176 2.7388 0.00000 177 2.8955 0.00000 178 3.0019 0.00000 179 3.0726 0.00000 180 3.1485 0.00000 181 3.1842 0.00000 182 3.2290 0.00000 183 3.4055 0.00000 184 3.4149 0.00000 185 3.4711 0.00000 186 3.6053 0.00000 187 3.6124 0.00000 188 3.6373 0.00000 189 3.7747 0.00000 190 3.8996 0.00000 191 4.0806 0.00000 192 4.0969 0.00000 193 4.2542 0.00000 194 4.2817 0.00000 195 4.3552 0.00000 196 4.4564 0.00000 197 4.4678 0.00000 198 4.5067 0.00000 199 4.6168 0.00000 200 4.6697 0.00000 201 4.6956 0.00000 202 4.8512 0.00000 203 4.9398 0.00000 204 5.0117 0.00000 205 5.0505 0.00000 206 5.1683 0.00000 207 5.2014 0.00000 208 5.2533 0.00000 209 5.2866 0.00000 210 5.3206 0.00000 211 5.3430 0.00000 212 5.3995 0.00000 213 5.5603 0.00000 214 5.6174 0.00000 215 5.6717 0.00000 216 5.6805 0.00000 217 5.7525 0.00000 218 5.8037 0.00000 219 5.8178 0.00000 220 5.8580 0.00000 221 5.9163 0.00000 222 5.9287 0.00000 223 5.9951 0.00000 224 6.0720 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5409 2.00000 2 -28.5409 2.00000 3 -26.0511 2.00000 4 -26.0511 2.00000 5 -25.6686 2.00000 6 -25.6686 2.00000 7 -25.5554 2.00000 8 -25.5554 2.00000 9 -25.2570 2.00000 10 -25.2570 2.00000 11 -25.1254 2.00000 12 -25.1254 2.00000 13 -24.9884 2.00000 14 -24.9884 2.00000 15 -24.6363 2.00000 16 -24.6363 2.00000 17 -24.4056 2.00000 18 -24.4056 2.00000 19 -24.3523 2.00000 20 -24.3523 2.00000 21 -24.0969 2.00000 22 -24.0969 2.00000 23 -23.3097 2.00000 24 -23.3097 2.00000 25 -23.1414 2.00000 26 -23.1414 2.00000 27 -22.3398 2.00000 28 -22.3398 2.00000 29 -21.9735 2.00000 30 -21.9735 2.00000 31 -21.5711 2.00000 32 -21.5711 2.00000 33 -21.4916 2.00000 34 -21.4916 2.00000 35 -20.8225 2.00000 36 -20.8225 2.00000 37 -20.6719 2.00000 38 -20.6719 2.00000 39 -20.5132 2.00000 40 -20.5132 2.00000 41 -14.7101 2.00000 42 -14.7101 2.00000 43 -13.8510 2.00000 44 -13.8510 2.00000 45 -13.6765 2.00000 46 -13.6765 2.00000 47 -13.5004 2.00000 48 -13.5004 2.00000 49 -12.9241 2.00000 50 -12.9241 2.00000 51 -12.8135 2.00000 52 -12.8135 2.00000 53 -12.6827 2.00000 54 -12.6827 2.00000 55 -11.8764 2.00000 56 -11.8764 2.00000 57 -11.7335 2.00000 58 -11.7335 2.00000 59 -11.4646 2.00000 60 -11.4646 2.00000 61 -11.1310 2.00000 62 -11.1310 2.00000 63 -11.0729 2.00000 64 -11.0729 2.00000 65 -10.8304 2.00000 66 -10.8304 2.00000 67 -10.7546 2.00000 68 -10.7546 2.00000 69 -10.4980 2.00000 70 -10.4980 2.00000 71 -10.3373 2.00000 72 -10.3373 2.00000 73 -10.2470 2.00000 74 -10.2470 2.00000 75 -10.0974 2.00000 76 -10.0974 2.00000 77 -9.8267 2.00000 78 -9.8267 2.00000 79 -9.8109 2.00000 80 -9.8109 2.00000 81 -9.7525 2.00000 82 -9.7525 2.00000 83 -9.4017 2.00000 84 -9.4017 2.00000 85 -9.1516 2.00000 86 -9.1516 2.00000 87 -8.7103 2.00000 88 -8.7103 2.00000 89 -8.5427 2.00000 90 -8.5427 2.00000 91 -8.4204 2.00000 92 -8.4204 2.00000 93 -8.3658 2.00000 94 -8.3658 2.00000 95 -8.2410 2.00000 96 -8.2410 2.00000 97 -8.1312 2.00000 98 -8.1312 2.00000 99 -8.0047 2.00000 100 -8.0047 2.00000 101 -7.9966 2.00000 102 -7.9966 2.00000 103 -7.8988 2.00000 104 -7.8988 2.00000 105 -7.8396 2.00000 106 -7.8396 2.00000 107 -7.7592 2.00000 108 -7.7592 2.00000 109 -7.7055 2.00000 110 -7.7055 2.00000 111 -7.5442 2.00000 112 -7.5442 2.00000 113 -7.5269 2.00000 114 -7.5269 2.00000 115 -7.4181 2.00000 116 -7.4181 2.00000 117 -7.0755 2.00000 118 -7.0755 2.00000 119 -6.8808 2.00000 120 -6.8808 2.00000 121 -6.7231 2.00000 122 -6.7231 2.00000 123 -6.6062 2.00000 124 -6.6062 2.00000 125 -6.3810 2.00000 126 -6.3810 2.00000 127 -6.3081 2.00000 128 -6.3081 2.00000 129 -6.2297 2.00000 130 -6.2297 2.00000 131 -6.0398 2.00000 132 -6.0398 2.00000 133 -5.4078 2.00000 134 -5.4078 2.00000 135 -5.3129 2.00000 136 -5.3129 2.00000 137 -5.2104 2.00000 138 -5.2104 2.00000 139 -4.9429 2.00000 140 -4.9429 2.00000 141 -4.6770 2.00000 142 -4.6770 2.00000 143 -4.5922 2.00000 144 -4.5922 2.00000 145 -4.3701 2.00000 146 -4.3701 2.00000 147 -4.2691 2.00000 148 -4.2691 2.00000 149 -4.1538 2.00000 150 -4.1538 2.00000 151 -4.0861 2.00000 152 -4.0861 2.00000 153 -3.7028 2.00000 154 -3.7028 2.00000 155 -2.7541 2.00000 156 -2.7541 2.00000 157 -2.6318 2.00000 158 -2.6318 2.00000 159 -2.4190 2.00000 160 -2.4190 2.00000 161 -0.8125 0.00000 162 -0.8125 0.00000 163 0.6229 0.00000 164 0.6229 0.00000 165 1.5200 0.00000 166 1.5200 0.00000 167 1.6901 0.00000 168 1.6901 0.00000 169 2.0578 0.00000 170 2.0578 0.00000 171 2.3597 0.00000 172 2.3597 0.00000 173 2.6599 0.00000 174 2.6599 0.00000 175 2.6757 0.00000 176 2.6757 0.00000 177 2.9294 0.00000 178 2.9294 0.00000 179 3.0544 0.00000 180 3.0544 0.00000 181 3.1481 0.00000 182 3.1481 0.00000 183 3.3274 0.00000 184 3.3274 0.00000 185 3.5041 0.00000 186 3.5041 0.00000 187 3.6300 0.00000 188 3.6300 0.00000 189 3.8422 0.00000 190 3.8422 0.00000 191 3.9940 0.00000 192 3.9940 0.00000 193 4.3201 0.00000 194 4.3201 0.00000 195 4.4071 0.00000 196 4.4071 0.00000 197 4.5104 0.00000 198 4.5104 0.00000 199 4.6175 0.00000 200 4.6175 0.00000 201 4.8058 0.00000 202 4.8058 0.00000 203 4.9508 0.00000 204 4.9508 0.00000 205 5.0225 0.00000 206 5.0225 0.00000 207 5.2165 0.00000 208 5.2165 0.00000 209 5.3387 0.00000 210 5.3387 0.00000 211 5.4526 0.00000 212 5.4526 0.00000 213 5.5413 0.00000 214 5.5413 0.00000 215 5.6195 0.00000 216 5.6195 0.00000 217 5.7747 0.00000 218 5.7747 0.00000 219 5.9257 0.00000 220 5.9257 0.00000 221 5.9816 0.00000 222 5.9816 0.00000 223 6.0591 0.00000 224 6.0591 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5394 2.00000 2 -28.5380 2.00000 3 -26.0510 2.00000 4 -26.0465 2.00000 5 -25.6759 2.00000 6 -25.6470 2.00000 7 -25.5923 2.00000 8 -25.5508 2.00000 9 -25.2472 2.00000 10 -25.2372 2.00000 11 -25.1461 2.00000 12 -25.1458 2.00000 13 -24.9912 2.00000 14 -24.9842 2.00000 15 -24.7106 2.00000 16 -24.6924 2.00000 17 -24.4547 2.00000 18 -24.4291 2.00000 19 -24.2418 2.00000 20 -24.2293 2.00000 21 -24.1019 2.00000 22 -24.0817 2.00000 23 -23.3169 2.00000 24 -23.3025 2.00000 25 -23.1425 2.00000 26 -23.1416 2.00000 27 -22.3441 2.00000 28 -22.3318 2.00000 29 -22.0102 2.00000 30 -21.9841 2.00000 31 -21.6391 2.00000 32 -21.5214 2.00000 33 -21.4543 2.00000 34 -21.4263 2.00000 35 -20.8976 2.00000 36 -20.7960 2.00000 37 -20.7024 2.00000 38 -20.6259 2.00000 39 -20.5407 2.00000 40 -20.4945 2.00000 41 -14.7680 2.00000 42 -14.7336 2.00000 43 -13.8719 2.00000 44 -13.8623 2.00000 45 -13.7719 2.00000 46 -13.7327 2.00000 47 -13.4412 2.00000 48 -13.4338 2.00000 49 -13.1240 2.00000 50 -13.0949 2.00000 51 -12.8491 2.00000 52 -12.8200 2.00000 53 -12.5549 2.00000 54 -12.5298 2.00000 55 -11.8620 2.00000 56 -11.7653 2.00000 57 -11.7138 2.00000 58 -11.6575 2.00000 59 -11.4652 2.00000 60 -11.3277 2.00000 61 -11.1553 2.00000 62 -11.1101 2.00000 63 -11.1057 2.00000 64 -11.0463 2.00000 65 -10.8319 2.00000 66 -10.7904 2.00000 67 -10.7492 2.00000 68 -10.7205 2.00000 69 -10.5288 2.00000 70 -10.3575 2.00000 71 -10.3182 2.00000 72 -10.2387 2.00000 73 -10.2100 2.00000 74 -10.1877 2.00000 75 -10.1167 2.00000 76 -10.1159 2.00000 77 -9.9849 2.00000 78 -9.9391 2.00000 79 -9.7990 2.00000 80 -9.7580 2.00000 81 -9.7073 2.00000 82 -9.6910 2.00000 83 -9.4805 2.00000 84 -9.3993 2.00000 85 -9.2381 2.00000 86 -9.0224 2.00000 87 -8.7383 2.00000 88 -8.7276 2.00000 89 -8.6448 2.00000 90 -8.6309 2.00000 91 -8.4499 2.00000 92 -8.4151 2.00000 93 -8.3256 2.00000 94 -8.3154 2.00000 95 -8.2312 2.00000 96 -8.2159 2.00000 97 -8.1527 2.00000 98 -8.1347 2.00000 99 -8.0995 2.00000 100 -8.0880 2.00000 101 -8.0779 2.00000 102 -7.9688 2.00000 103 -7.9605 2.00000 104 -7.8635 2.00000 105 -7.8217 2.00000 106 -7.7794 2.00000 107 -7.7756 2.00000 108 -7.6862 2.00000 109 -7.6795 2.00000 110 -7.6469 2.00000 111 -7.5997 2.00000 112 -7.5747 2.00000 113 -7.5318 2.00000 114 -7.5026 2.00000 115 -7.4408 2.00000 116 -7.3023 2.00000 117 -7.1175 2.00000 118 -7.0027 2.00000 119 -6.9839 2.00000 120 -6.8218 2.00000 121 -6.7561 2.00000 122 -6.7313 2.00000 123 -6.6486 2.00000 124 -6.5116 2.00000 125 -6.4403 2.00000 126 -6.3913 2.00000 127 -6.3874 2.00000 128 -6.3618 2.00000 129 -6.2250 2.00000 130 -6.2048 2.00000 131 -6.1041 2.00000 132 -6.0953 2.00000 133 -5.5010 2.00000 134 -5.4221 2.00000 135 -5.3475 2.00000 136 -5.2480 2.00000 137 -5.1867 2.00000 138 -5.1563 2.00000 139 -4.9759 2.00000 140 -4.8815 2.00000 141 -4.7132 2.00000 142 -4.6989 2.00000 143 -4.6327 2.00000 144 -4.6047 2.00000 145 -4.4863 2.00000 146 -4.3591 2.00000 147 -4.2504 2.00000 148 -4.2312 2.00000 149 -4.1735 2.00000 150 -4.1528 2.00000 151 -4.1106 2.00000 152 -3.9818 2.00000 153 -3.7143 2.00000 154 -3.6674 2.00000 155 -2.7587 2.00000 156 -2.7512 2.00000 157 -2.6725 2.00000 158 -2.5838 2.00000 159 -2.4376 2.00000 160 -2.3935 2.00000 161 -0.5176 0.00000 162 -0.4929 0.00000 163 0.4610 0.00000 164 0.5536 0.00000 165 1.1349 0.00000 166 1.2073 0.00000 167 1.7599 0.00000 168 1.9483 0.00000 169 2.0955 0.00000 170 2.1599 0.00000 171 2.2845 0.00000 172 2.4453 0.00000 173 2.5779 0.00000 174 2.5800 0.00000 175 2.7969 0.00000 176 2.8006 0.00000 177 2.8911 0.00000 178 2.9825 0.00000 179 3.1104 0.00000 180 3.1407 0.00000 181 3.2317 0.00000 182 3.2571 0.00000 183 3.3951 0.00000 184 3.4012 0.00000 185 3.4491 0.00000 186 3.5690 0.00000 187 3.6226 0.00000 188 3.6901 0.00000 189 3.7387 0.00000 190 3.7634 0.00000 191 3.9742 0.00000 192 4.0367 0.00000 193 4.1667 0.00000 194 4.2269 0.00000 195 4.3082 0.00000 196 4.4097 0.00000 197 4.5706 0.00000 198 4.5738 0.00000 199 4.6979 0.00000 200 4.7147 0.00000 201 4.8336 0.00000 202 4.8436 0.00000 203 4.8728 0.00000 204 4.9055 0.00000 205 4.9968 0.00000 206 5.0811 0.00000 207 5.1324 0.00000 208 5.1890 0.00000 209 5.2797 0.00000 210 5.3730 0.00000 211 5.4186 0.00000 212 5.4758 0.00000 213 5.5572 0.00000 214 5.5645 0.00000 215 5.5866 0.00000 216 5.5924 0.00000 217 5.6833 0.00000 218 5.7249 0.00000 219 5.7536 0.00000 220 5.8071 0.00000 221 5.8258 0.00000 222 5.9045 0.00000 223 5.9330 0.00000 224 5.9950 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.002 0.001 0.005 -0.004 9.685 30.970 0.002 0.009 -0.007 0.004 0.018 -0.015 0.000 0.002 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.002 0.009 -0.001 6.912 0.001 -0.001 10.348 0.002 -0.002 -0.007 -0.001 0.001 6.913 -0.002 0.002 10.348 0.001 0.004 10.348 -0.001 -0.002 14.569 -0.002 -0.003 0.005 0.018 -0.001 10.348 0.002 -0.002 14.569 0.003 -0.004 -0.015 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.002 -0.004 0.001 0.002 -0.005 0.001 0.003 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.000 0.007 0.002 -0.001 0.007 0.003 0.001 0.003 0.001 -0.005 0.007 0.001 -0.006 0.007 -0.000 -0.001 -0.000 0.000 -0.005 -0.000 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.894 -0.042 -0.008 -0.031 0.024 0.001 0.004 -0.004 0.005 0.017 -0.008 -0.017 0.016 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.008 0.000 0.096 0.009 0.003 -0.010 -0.001 -0.001 0.001 -0.000 -0.002 -0.006 -0.009 -0.031 0.001 0.009 0.100 -0.010 -0.001 -0.011 0.001 -0.007 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.003 -0.010 0.114 -0.001 0.001 -0.013 -0.009 -0.005 0.005 -0.014 0.005 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.005 -0.000 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.017 -0.001 -0.000 -0.004 -0.005 -0.000 0.000 0.001 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.002 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.006 0.013 -0.014 0.001 -0.002 0.002 0.012 0.006 -0.002 0.044 -0.013 0.016 -0.001 -0.009 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288151 Edisp (eV): -5.45568 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81892.07510 82361.86150-88988.32065 -391.94648 225.38962 556.44160 Hartree 86622.55891 86982.61583-81113.79959 -261.50816 89.96260 322.67596 E(xc) -1471.45919 -1470.83842 -1474.20554 -0.64579 0.59409 1.62492 Local ************************165736.67598 642.47578 -274.88185 -837.36478 n-local -841.69925 -835.62032 -859.45244 -1.65878 -2.19048 1.81648 augment 207.75986 208.16304 220.02328 0.60146 -2.76886 -2.44700 Kinetic 6079.97421 6075.03036 6271.14699 11.03256 -36.36999 -41.70245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79834 -6.85423 -5.88839 0.11647 -0.12415 0.07874 ------------------------------------------------------------------------------------- Total 6.55354 3.13891 -1.08171 -1.53294 -0.38901 1.12346 in kB 5.65703 2.70951 -0.93374 -1.32324 -0.33580 0.96978 external pressure = 2.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.375E+01 -.354E+01 0.153E+03 -.293E+01 0.329E+01 -.154E+03 -.876E+00 0.250E+00 0.104E+01 0.550E-03 -.197E-03 -.249E-02 0.375E+01 -.354E+01 0.153E+03 -.293E+01 0.329E+01 -.154E+03 -.876E+00 0.250E+00 0.104E+01 0.550E-03 -.197E-03 -.249E-02 -.445E+01 0.128E+01 -.289E+03 0.433E+01 -.180E+01 0.288E+03 0.124E+00 0.582E+00 0.121E+01 0.117E-03 0.207E-03 0.160E-02 -.445E+01 0.128E+01 -.289E+03 0.433E+01 -.180E+01 0.288E+03 0.124E+00 0.582E+00 0.121E+01 0.117E-03 0.207E-03 0.160E-02 -.329E+01 -.131E+01 -.299E+03 0.293E+01 0.303E+01 0.293E+03 0.375E+00 -.165E+01 0.584E+01 -.146E-03 0.172E-02 -.514E-02 -.367E+01 0.385E+01 0.992E+03 0.216E+01 -.472E+01 -.997E+03 0.144E+01 0.874E+00 0.441E+01 -.143E-02 -.531E-03 0.548E-03 -.329E+01 -.131E+01 -.299E+03 0.293E+01 0.303E+01 0.293E+03 0.375E+00 -.165E+01 0.584E+01 -.146E-03 0.172E-02 -.514E-02 -.367E+01 0.385E+01 0.992E+03 0.216E+01 -.472E+01 -.997E+03 0.144E+01 0.874E+00 0.441E+01 -.143E-02 -.531E-03 0.548E-03 -.190E+03 0.124E+03 -.230E+03 0.226E+03 -.147E+03 0.223E+03 -.361E+02 0.230E+02 0.689E+01 -.769E-03 0.235E-02 -.431E-02 0.215E+03 -.108E+03 0.122E+04 -.251E+03 0.129E+03 -.125E+04 0.365E+02 -.207E+02 0.269E+02 -.189E-02 -.189E-02 0.884E-03 -.190E+03 0.124E+03 -.230E+03 0.226E+03 -.147E+03 0.223E+03 -.361E+02 0.230E+02 0.689E+01 -.769E-03 0.235E-02 -.431E-02 0.215E+03 -.108E+03 0.122E+04 -.251E+03 0.129E+03 -.125E+04 0.365E+02 -.207E+02 0.269E+02 -.189E-02 -.189E-02 0.884E-03 0.113E+02 -.800E+02 -.888E+03 -.124E+02 0.896E+02 0.918E+03 0.116E+01 -.960E+01 -.304E+02 0.353E-03 0.776E-03 -.983E-03 -.328E+02 0.234E+03 0.123E+04 0.393E+02 -.275E+03 -.125E+04 -.640E+01 0.414E+02 0.273E+02 -.562E-03 0.159E-02 0.582E-03 0.113E+02 -.800E+02 -.888E+03 -.124E+02 0.896E+02 0.918E+03 0.116E+01 -.960E+01 -.304E+02 0.353E-03 0.776E-03 -.983E-03 -.328E+02 0.234E+03 0.123E+04 0.393E+02 -.275E+03 -.125E+04 -.640E+01 0.414E+02 0.273E+02 -.562E-03 0.159E-02 0.582E-03 -.225E+02 -.213E+03 0.320E+01 0.270E+02 0.255E+03 -.320E+02 -.458E+01 -.421E+02 0.289E+02 -.269E-03 -.262E-03 -.206E-02 0.802E+02 0.747E+02 0.442E+03 -.887E+02 -.850E+02 -.410E+03 0.844E+01 0.103E+02 -.320E+02 0.445E-03 -.177E-02 -.592E-02 -.225E+02 -.213E+03 0.320E+01 0.270E+02 0.255E+03 -.320E+02 -.458E+01 -.421E+02 0.289E+02 -.269E-03 -.262E-03 -.206E-02 0.802E+02 0.747E+02 0.442E+03 -.887E+02 -.850E+02 -.410E+03 0.844E+01 0.103E+02 -.320E+02 0.445E-03 -.177E-02 -.592E-02 0.171E+03 0.135E+03 -.181E+03 -.206E+03 -.160E+03 0.167E+03 0.348E+02 0.249E+02 0.136E+02 -.158E-02 0.112E-03 -.675E-02 -.224E+03 -.129E+03 0.104E+04 0.257E+03 0.152E+03 -.105E+04 -.330E+02 -.236E+02 0.745E+01 0.368E-03 0.180E-02 -.115E-04 0.171E+03 0.135E+03 -.181E+03 -.206E+03 -.160E+03 0.167E+03 0.348E+02 0.249E+02 0.136E+02 -.158E-02 0.112E-03 -.675E-02 -.224E+03 -.129E+03 0.104E+04 0.257E+03 0.152E+03 -.105E+04 -.330E+02 -.236E+02 0.745E+01 0.368E-03 0.180E-02 -.115E-04 -.292E+01 -.159E+02 0.177E+03 -.137E+02 0.224E+01 -.208E+03 0.166E+02 0.136E+02 0.312E+02 -.363E-02 -.208E-03 -.694E-02 0.165E+02 0.173E+02 0.652E+03 -.162E+02 -.175E+02 -.621E+03 -.265E+00 0.591E-01 -.311E+02 0.595E-02 -.465E-02 -.430E-02 -.292E+01 -.159E+02 0.177E+03 -.137E+02 0.224E+01 -.208E+03 0.166E+02 0.136E+02 0.312E+02 -.363E-02 -.208E-03 -.694E-02 0.165E+02 0.173E+02 0.652E+03 -.162E+02 -.175E+02 -.621E+03 -.265E+00 0.591E-01 -.311E+02 0.595E-02 -.465E-02 -.430E-02 -.251E+02 0.656E+02 0.125E+03 0.518E+02 -.927E+02 -.107E+03 -.266E+02 0.272E+02 -.177E+02 -.259E-02 0.357E-02 -.115E-01 0.550E+02 -.470E+02 0.788E+03 -.818E+02 0.582E+02 -.782E+03 0.268E+02 -.112E+02 -.595E+01 0.162E-02 0.414E-03 -.153E-02 -.251E+02 0.656E+02 0.125E+03 0.518E+02 -.927E+02 -.107E+03 -.266E+02 0.272E+02 -.177E+02 -.259E-02 0.357E-02 -.115E-01 0.550E+02 -.470E+02 0.788E+03 -.818E+02 0.582E+02 -.782E+03 0.268E+02 -.112E+02 -.595E+01 0.162E-02 0.414E-03 -.153E-02 0.552E+02 -.260E+02 0.180E+03 -.785E+02 0.382E+02 -.152E+03 0.233E+02 -.123E+02 -.281E+02 -.374E-02 -.137E-02 -.920E-02 -.510E+02 -.191E+02 0.491E+03 0.385E+02 0.642E+01 -.463E+03 0.125E+02 0.127E+02 -.287E+02 0.139E-02 0.257E-02 -.639E-02 0.552E+02 -.260E+02 0.180E+03 -.785E+02 0.382E+02 -.152E+03 0.233E+02 -.123E+02 -.281E+02 -.374E-02 -.137E-02 -.920E-02 -.510E+02 -.191E+02 0.491E+03 0.385E+02 0.642E+01 -.463E+03 0.125E+02 0.127E+02 -.287E+02 0.139E-02 0.257E-02 -.639E-02 -.368E+01 -.182E+01 -.813E+03 -.138E+02 0.415E+01 0.841E+03 0.175E+02 -.228E+01 -.280E+02 0.951E-04 -.355E-03 0.231E-02 0.480E+02 -.649E+01 -.110E+04 -.671E+02 0.216E+02 0.113E+04 0.191E+02 -.151E+02 -.312E+02 -.338E-02 -.251E-03 0.889E-02 -.368E+01 -.182E+01 -.813E+03 -.138E+02 0.415E+01 0.841E+03 0.175E+02 -.228E+01 -.280E+02 0.951E-04 -.355E-03 0.231E-02 0.480E+02 -.649E+01 -.110E+04 -.671E+02 0.216E+02 0.113E+04 0.191E+02 -.151E+02 -.312E+02 -.338E-02 -.251E-03 0.889E-02 -.307E+01 -.257E+01 -.737E+03 0.212E+02 0.537E+01 0.763E+03 -.181E+02 -.277E+01 -.267E+02 0.138E-03 0.348E-02 -.292E-03 -.364E+02 0.806E+01 -.110E+04 0.554E+02 0.130E+02 0.112E+04 -.190E+02 -.210E+02 -.245E+02 0.115E-02 0.756E-03 0.424E-02 -.307E+01 -.257E+01 -.737E+03 0.212E+02 0.537E+01 0.763E+03 -.181E+02 -.277E+01 -.267E+02 0.138E-03 0.348E-02 -.292E-03 -.364E+02 0.806E+01 -.110E+04 0.554E+02 0.130E+02 0.112E+04 -.190E+02 -.210E+02 -.245E+02 0.115E-02 0.756E-03 0.424E-02 -.549E+02 -.426E+01 -.114E+04 0.942E+02 -.591E+01 0.113E+04 -.392E+02 0.101E+02 0.126E+02 0.394E-02 -.523E-02 0.106E-01 0.627E+01 -.891E+01 -.405E+03 -.484E+01 0.233E+02 0.431E+03 -.142E+01 -.144E+02 -.257E+02 -.713E-03 0.152E-02 -.630E-02 -.549E+02 -.426E+01 -.114E+04 0.942E+02 -.591E+01 0.113E+04 -.392E+02 0.101E+02 0.126E+02 0.394E-02 -.523E-02 0.106E-01 0.627E+01 -.891E+01 -.405E+03 -.484E+01 0.233E+02 0.431E+03 -.142E+01 -.144E+02 -.257E+02 -.713E-03 0.152E-02 -.630E-02 0.620E+01 -.656E+02 -.134E+02 -.774E+01 0.731E+02 0.172E+02 0.157E+01 -.744E+01 -.374E+01 0.228E-03 -.189E-03 -.167E-02 -.431E+01 0.244E+02 0.174E+03 0.657E+01 -.287E+02 -.178E+03 -.228E+01 0.433E+01 0.417E+01 0.319E-03 -.959E-04 -.280E-03 0.620E+01 -.656E+02 -.134E+02 -.774E+01 0.731E+02 0.172E+02 0.157E+01 -.744E+01 -.374E+01 0.228E-03 -.189E-03 -.167E-02 -.431E+01 0.244E+02 0.174E+03 0.657E+01 -.287E+02 -.178E+03 -.228E+01 0.433E+01 0.417E+01 0.319E-03 -.959E-04 -.280E-03 -.478E+02 0.218E+02 -.134E+02 0.540E+02 -.256E+02 0.173E+02 -.612E+01 0.385E+01 -.384E+01 -.136E-04 -.447E-04 -.166E-02 0.209E+02 -.114E+02 0.175E+03 -.245E+02 0.149E+02 -.179E+03 0.357E+01 -.344E+01 0.432E+01 -.604E-04 0.118E-03 -.428E-03 -.478E+02 0.218E+02 -.134E+02 0.540E+02 -.256E+02 0.173E+02 -.612E+01 0.385E+01 -.384E+01 -.136E-04 -.447E-04 -.166E-02 0.209E+02 -.114E+02 0.175E+03 -.245E+02 0.149E+02 -.179E+03 0.357E+01 -.344E+01 0.432E+01 -.604E-04 0.118E-03 -.428E-03 0.552E+02 0.270E+02 0.889E+02 -.610E+02 -.287E+02 -.945E+02 0.573E+01 0.176E+01 0.549E+01 -.314E-03 0.589E-05 -.157E-02 -.343E+02 -.211E+02 0.107E+03 0.405E+02 0.247E+02 -.105E+03 -.622E+01 -.368E+01 -.125E+01 -.158E-03 0.266E-04 -.587E-03 0.552E+02 0.270E+02 0.889E+02 -.610E+02 -.287E+02 -.945E+02 0.573E+01 0.176E+01 0.549E+01 -.314E-03 0.589E-05 -.157E-02 -.343E+02 -.211E+02 0.107E+03 0.405E+02 0.247E+02 -.105E+03 -.622E+01 -.368E+01 -.125E+01 -.158E-03 0.266E-04 -.587E-03 0.132E+02 -.623E+02 -.311E+01 -.148E+02 0.700E+02 0.525E+01 0.150E+01 -.781E+01 -.211E+01 -.358E-03 0.515E-03 -.159E-02 -.127E+02 0.313E+02 0.195E+03 0.138E+02 -.373E+02 -.199E+03 -.114E+01 0.607E+01 0.447E+01 -.543E-04 0.198E-03 -.312E-03 0.132E+02 -.623E+02 -.311E+01 -.148E+02 0.700E+02 0.525E+01 0.150E+01 -.781E+01 -.211E+01 -.358E-03 0.515E-03 -.159E-02 -.127E+02 0.313E+02 0.195E+03 0.138E+02 -.373E+02 -.199E+03 -.114E+01 0.607E+01 0.447E+01 -.543E-04 0.198E-03 -.312E-03 -.729E+02 -.121E+02 0.634E+02 0.807E+02 0.127E+02 -.654E+02 -.777E+01 -.651E+00 0.204E+01 -.695E-04 0.103E-03 -.140E-02 0.359E+01 -.643E+01 0.156E+03 -.705E+01 0.696E+01 -.160E+03 0.353E+01 -.512E+00 0.464E+01 -.128E-03 0.833E-04 -.817E-03 -.729E+02 -.121E+02 0.634E+02 0.807E+02 0.127E+02 -.654E+02 -.777E+01 -.651E+00 0.204E+01 -.695E-04 0.103E-03 -.140E-02 0.359E+01 -.643E+01 0.156E+03 -.705E+01 0.696E+01 -.160E+03 0.353E+01 -.512E+00 0.464E+01 -.128E-03 0.833E-04 -.817E-03 0.270E+02 0.269E+02 0.796E+02 -.290E+02 -.312E+02 -.833E+02 0.202E+01 0.418E+01 0.374E+01 -.276E-03 -.139E-04 -.124E-02 -.592E+02 -.329E+02 0.115E+03 0.660E+02 0.367E+02 -.117E+03 -.679E+01 -.374E+01 0.201E+01 0.151E-03 -.166E-03 -.874E-03 0.270E+02 0.269E+02 0.796E+02 -.290E+02 -.312E+02 -.833E+02 0.202E+01 0.418E+01 0.374E+01 -.276E-03 -.139E-04 -.124E-02 -.592E+02 -.329E+02 0.115E+03 0.660E+02 0.367E+02 -.117E+03 -.679E+01 -.374E+01 0.201E+01 0.151E-03 -.166E-03 -.874E-03 0.320E+00 -.202E+02 -.512E+02 -.126E+01 0.245E+02 0.457E+02 0.960E+00 -.429E+01 0.547E+01 0.112E-03 -.519E-04 -.223E-03 0.226E+02 0.593E+02 -.136E+03 -.233E+02 -.662E+02 0.133E+03 0.739E+00 0.686E+01 0.332E+01 0.751E-05 0.247E-03 0.976E-03 0.320E+00 -.202E+02 -.512E+02 -.126E+01 0.245E+02 0.457E+02 0.960E+00 -.429E+01 0.547E+01 0.112E-03 -.519E-04 -.223E-03 0.226E+02 0.593E+02 -.136E+03 -.233E+02 -.662E+02 0.133E+03 0.739E+00 0.686E+01 0.332E+01 0.751E-05 0.247E-03 0.976E-03 -.484E+02 0.157E+02 -.113E+03 0.545E+02 -.199E+02 0.112E+03 -.607E+01 0.415E+01 0.141E+01 -.464E-04 0.141E-03 -.176E-04 -.461E+02 -.202E+02 -.149E+03 0.523E+02 0.226E+02 0.146E+03 -.615E+01 -.242E+01 0.311E+01 -.284E-03 -.956E-04 0.892E-03 -.484E+02 0.157E+02 -.113E+03 0.545E+02 -.199E+02 0.112E+03 -.607E+01 0.415E+01 0.141E+01 -.464E-04 0.141E-03 -.176E-04 -.461E+02 -.202E+02 -.149E+03 0.523E+02 0.226E+02 0.146E+03 -.615E+01 -.242E+01 0.311E+01 -.284E-03 -.956E-04 0.892E-03 0.497E+02 0.149E+02 -.103E+03 -.561E+02 -.191E+02 0.102E+03 0.635E+01 0.414E+01 0.129E+01 -.113E-03 -.628E-06 -.244E-03 0.471E+02 -.133E+02 -.146E+03 -.533E+02 0.151E+02 0.142E+03 0.617E+01 -.182E+01 0.349E+01 -.200E-03 0.118E-03 0.544E-03 0.497E+02 0.149E+02 -.103E+03 -.561E+02 -.191E+02 0.102E+03 0.635E+01 0.414E+01 0.129E+01 -.113E-03 -.628E-06 -.244E-03 0.471E+02 -.133E+02 -.146E+03 -.533E+02 0.151E+02 0.142E+03 0.617E+01 -.182E+01 0.349E+01 -.200E-03 0.118E-03 0.544E-03 -.334E+01 -.155E+02 -.368E+02 0.457E+01 0.194E+02 0.312E+02 -.124E+01 -.393E+01 0.556E+01 -.133E-03 0.129E-06 -.443E-03 -.162E+02 0.697E+02 -.168E+03 0.166E+02 -.775E+02 0.167E+03 -.467E+00 0.778E+01 0.124E+01 0.565E-04 -.376E-03 0.974E-03 -.334E+01 -.155E+02 -.368E+02 0.457E+01 0.194E+02 0.312E+02 -.124E+01 -.393E+01 0.556E+01 -.133E-03 0.129E-06 -.443E-03 -.162E+02 0.697E+02 -.168E+03 0.166E+02 -.775E+02 0.167E+03 -.467E+00 0.778E+01 0.124E+01 0.565E-04 -.376E-03 0.974E-03 0.291E+02 -.717E+02 -.187E+03 -.324E+02 0.791E+02 0.186E+03 0.331E+01 -.751E+01 0.795E+00 0.257E-03 -.216E-03 0.159E-02 0.400E+02 0.127E+02 -.274E+01 -.467E+02 -.144E+02 -.145E+01 0.669E+01 0.172E+01 0.413E+01 -.772E-04 -.107E-03 -.112E-02 0.291E+02 -.717E+02 -.187E+03 -.324E+02 0.791E+02 0.186E+03 0.331E+01 -.751E+01 0.795E+00 0.257E-03 -.216E-03 0.159E-02 0.400E+02 0.127E+02 -.274E+01 -.467E+02 -.144E+02 -.145E+01 0.669E+01 0.172E+01 0.413E+01 -.772E-04 -.107E-03 -.112E-02 0.492E+02 0.419E+02 -.240E+03 -.542E+02 -.466E+02 0.245E+03 0.494E+01 0.468E+01 -.492E+01 0.247E-03 0.334E-03 0.144E-02 -.331E+02 0.174E+02 -.730E+01 0.394E+02 -.198E+02 0.323E+01 -.633E+01 0.235E+01 0.401E+01 0.262E-03 -.184E-03 -.125E-02 0.492E+02 0.419E+02 -.240E+03 -.542E+02 -.466E+02 0.245E+03 0.494E+01 0.468E+01 -.492E+01 0.247E-03 0.334E-03 0.144E-02 -.331E+02 0.174E+02 -.730E+01 0.394E+02 -.198E+02 0.323E+01 -.633E+01 0.235E+01 0.401E+01 0.262E-03 -.184E-03 -.125E-02 ----------------------------------------------------------------------------------------------- -.187E+02 0.137E+02 0.188E+03 -.242E-12 -.107E-11 0.283E-11 0.187E+02 -.137E+02 -.188E+03 -.104E-01 0.896E-02 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02438 -0.18248 15.16160 -0.034698 0.007763 -0.044154 3.58086 4.76781 15.16160 -0.034698 0.007763 -0.044154 6.72838 9.18610 21.21176 -0.009052 0.056277 0.026046 3.12314 4.23580 21.21176 -0.009052 0.056277 0.026046 3.16099 8.18468 19.01124 0.016728 0.064976 -0.020910 4.14751 1.32092 12.86805 -0.059505 0.007854 0.014079 6.76622 3.23438 19.01124 0.016728 0.064976 -0.020910 0.54228 6.27121 12.86805 -0.059505 0.007854 0.014079 0.79345 2.41486 18.90817 -0.022493 0.000301 -0.019815 6.64144 6.99859 12.25357 -0.070516 0.081357 -0.007323 4.39869 7.36516 18.90817 -0.022493 0.000301 -0.019815 3.03620 2.04829 12.25357 -0.070516 0.081357 -0.007323 3.09557 8.66621 20.51116 0.014301 -0.002542 -0.006963 4.42640 0.03058 12.23798 0.019813 -0.094137 -0.056177 6.70081 3.71592 20.51116 0.014301 -0.002542 -0.006963 0.82117 4.98088 12.23798 0.019813 -0.094137 -0.056177 3.19893 9.38536 18.20380 -0.019828 -0.033033 0.047121 3.76491 1.01818 14.34767 -0.021572 0.005182 0.061801 6.80416 4.43506 18.20380 -0.019828 -0.033033 0.047121 0.15967 5.96848 14.34767 -0.021572 0.005182 0.061801 1.97949 7.32780 18.76862 -0.007423 -0.024901 -0.004418 5.37213 2.18583 12.91337 0.134995 0.113647 0.002833 5.58472 2.37750 18.76862 -0.007423 -0.024901 -0.004418 1.76690 7.13612 12.91337 0.134995 0.113647 0.002833 1.22537 0.59241 16.66025 -0.013701 -0.011192 0.042790 5.78301 8.66761 14.04394 0.067084 -0.163835 -0.057862 4.83060 5.54271 16.66025 -0.013701 -0.011192 0.042790 2.17777 3.71731 14.04394 0.067084 -0.163835 -0.057862 1.88520 4.95621 16.46273 0.008110 0.050842 0.016956 5.07586 4.66621 13.86086 0.036205 -0.028621 0.033617 5.49044 0.00591 16.46273 0.008110 0.050842 0.016956 1.47063 9.61650 13.86086 0.036205 -0.028621 0.033617 0.68862 7.84358 16.00194 0.012021 -0.033611 -0.027378 6.96760 1.92902 14.85090 -0.030955 -0.021787 -0.002858 4.29386 2.89328 16.00194 0.012021 -0.033611 -0.027378 3.36237 6.87931 14.85090 -0.030955 -0.021787 -0.002858 1.10816 0.58490 20.78164 0.025121 0.032300 0.022437 0.99654 7.81305 21.93128 -0.009935 -0.002659 0.005161 4.71340 5.53520 20.78164 0.025121 0.032300 0.022437 4.60178 2.86276 21.93128 -0.009935 -0.002659 0.005161 1.54739 5.50695 20.54791 0.003831 0.022461 0.085669 1.61538 3.00697 21.98217 0.020460 0.038873 0.019846 5.15262 0.55666 20.54791 0.003831 0.022461 0.085669 5.22061 7.95726 21.98217 0.020460 0.038873 0.019846 2.88144 5.35305 23.05618 0.010031 -0.049778 -0.030826 3.21546 3.42482 19.37808 0.016666 0.002146 -0.001649 6.48668 0.40275 23.05618 0.010031 -0.049778 -0.030826 6.82069 8.37511 19.37808 0.016666 0.002146 -0.001649 1.06201 1.43890 17.10502 0.005845 0.063432 -0.005901 6.15723 7.98104 13.38298 -0.010263 0.053526 0.075443 4.66725 6.38920 17.10502 0.005845 0.063432 -0.005901 2.55199 3.03075 13.38298 -0.010263 0.053526 0.075443 1.95466 0.14898 17.13758 0.020786 -0.009216 0.017265 5.23578 9.20916 13.37728 -0.045231 -0.024631 -0.041762 5.55989 5.09928 17.13758 0.020786 -0.009216 0.017265 1.63055 4.25887 13.37728 -0.045231 -0.024631 -0.041762 1.18175 4.75927 15.80200 -0.018374 0.090459 -0.060683 5.93353 5.15223 14.02253 -0.060215 -0.060046 -0.024768 4.78698 9.70957 15.80200 -0.018374 0.090459 -0.060683 2.32829 0.20193 14.02253 -0.060215 -0.060046 -0.024768 1.69607 5.88684 16.70185 0.012221 -0.043293 0.006607 5.24222 3.87026 13.28785 -0.046909 0.058051 0.061386 5.30131 0.93654 16.70185 0.012221 -0.043293 0.006607 1.63699 8.82055 13.28785 -0.046909 0.058051 0.061386 1.63567 7.91784 15.74853 -0.007471 -0.046452 -0.016981 6.34531 2.02519 14.02676 0.049491 0.011468 0.000427 5.24090 2.96755 15.74853 -0.007471 -0.046452 -0.016981 2.74008 6.97549 14.02676 0.049491 0.011468 0.000427 0.37020 7.11552 15.33502 0.011827 -0.008146 -0.002972 0.58977 2.38864 14.59360 0.001368 -0.003872 -0.031024 3.97544 2.16523 15.33502 0.011827 -0.008146 -0.002972 4.19501 7.33893 14.59360 0.001368 -0.003872 -0.031024 0.97802 1.19949 19.99011 0.003770 -0.004659 -0.052607 0.90747 6.92721 21.48933 0.022695 0.002335 0.007387 4.58326 6.14978 19.99011 0.003770 -0.004659 -0.052607 4.51270 1.97692 21.48933 0.022695 0.002335 0.007387 1.91306 0.03272 20.57984 -0.004140 -0.001009 -0.048022 1.83641 8.13560 21.48995 0.014392 -0.019841 0.015267 5.51829 4.98302 20.57984 -0.004140 -0.001009 -0.048022 5.44164 3.18530 21.48995 0.014392 -0.019841 0.015267 0.73220 4.97292 20.36935 -0.008436 -0.008661 -0.016901 0.77413 3.24424 21.49301 0.008698 0.006871 0.041638 4.33743 0.02262 20.36935 -0.008436 -0.008661 -0.016901 4.37937 8.19454 21.49301 0.008698 0.006871 0.041638 1.71950 6.08361 19.73412 0.003154 0.004424 -0.029375 1.66976 2.03483 21.81399 -0.029405 0.009644 -0.011349 5.32473 1.13332 19.73412 0.003154 0.004424 -0.029375 5.27500 6.98512 21.81399 -0.029405 0.009644 -0.011349 2.46580 6.23559 22.96987 -0.000911 -0.119696 0.027229 2.40317 3.20774 18.86718 -0.009399 -0.008801 -0.021909 6.07104 1.28529 22.96987 -0.000911 -0.119696 0.027229 6.00840 8.15804 18.86718 -0.009399 -0.008801 -0.021909 -1.31722 -0.11954 23.62609 0.021928 0.035913 0.043109 0.40421 8.07337 18.87181 -0.021109 0.004318 -0.029528 2.28802 4.83075 23.62609 0.021928 0.035913 0.043109 4.00945 3.12308 18.87181 -0.021109 0.004318 -0.029528 ----------------------------------------------------------------------------------- total drift: -0.003867 -0.004072 0.001158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0793105632 eV energy without entropy= -505.0793105632 energy(sigma->0) = -505.07931056 d Force = 0.5644289E-02[ 0.490E-02, 0.639E-02] d Energy = 0.5637276E-02 0.701E-05 d Force =-0.1777326E+01[-0.176E+01,-0.179E+01] d Ewald =-0.1777315E+01-0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005637 1 .order -0.005644 -0.006391 -0.004898 (g-gl).g = 0.341E-01 g.g = 0.337E-01 gl.gl = 0.280E-01 g(Force) = 0.337E-01 g(Stress)= 0.000E+00 ortho = 0.359E-03 gamma = 1.21892 trial = 0.18709 opt step = 0.74835 (harmonic = 0.80104) maximal distance =0.02618606 next E = -505.087354 (d E = -0.01368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1721511E-01 (-0.1349216E+01) number of electron 319.9999988 magnetization augmentation part 24.2976218 magnetization free energy = -0.499606414407E+03 energy without entropy= -0.499606414407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2593916E-01 (-0.2784239E-01) number of electron 319.9999988 magnetization augmentation part 24.2995994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.0413 free energy = -0.499632353564E+03 energy without entropy= -0.499632353564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1323047E-02 (-0.4913226E-03) number of electron 319.9999988 magnetization augmentation part 24.2986929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0397 1.8658 free energy = -0.499631030516E+03 energy without entropy= -0.499631030516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2752569E-03 (-0.3088675E-03) number of electron 319.9999988 magnetization augmentation part 24.2985814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.1187 1.0016 1.0016 free energy = -0.499630755259E+03 energy without entropy= -0.499630755259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1016301E-04 (-0.5780752E-04) number of electron 319.9999988 magnetization augmentation part 24.2986481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.4725 1.0963 1.0963 0.8267 free energy = -0.499630745096E+03 energy without entropy= -0.499630745096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 496( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9339419E-05 (-0.8598661E-05) number of electron 319.9999988 magnetization augmentation part 24.2986481 magnetization free energy = -0.499630754436E+03 energy without entropy= -0.499630754436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6156 2 -41.6156 3 -44.6553 4 -44.6553 5-100.0757 6 -96.4996 7-100.0757 8 -96.4996 9 -79.8045 10 -76.0108 11 -79.8045 12 -76.0108 13 -80.1795 14 -76.0003 15 -80.1795 16 -76.0003 17 -79.4544 18 -76.4995 19 -79.4544 20 -76.4995 21 -79.7753 22 -76.3318 23 -79.7753 24 -76.3318 25 -78.5520 26 -76.8687 27 -78.5520 28 -76.8687 29 -78.3959 30 -76.8894 31 -78.3959 32 -76.8894 33 -77.6770 34 -77.4054 35 -77.6770 36 -77.4054 37 -80.7470 38 -80.7021 39 -80.7470 40 -80.7021 41 -80.7024 42 -80.6328 43 -80.7024 44 -80.6328 45 -81.3389 46 -79.8915 47 -81.3389 48 -79.8915 49 -42.5492 50 -39.7210 51 -42.5492 52 -39.7210 53 -42.2626 54 -39.8054 55 -42.2626 56 -39.8054 57 -41.8233 58 -40.2035 59 -41.8233 60 -40.2035 61 -42.2267 62 -40.2072 63 -42.2267 64 -40.2072 65 -41.6313 66 -39.9641 67 -41.6313 68 -39.9641 69 -40.2738 70 -41.0756 71 -40.2738 72 -41.0756 73 -43.6943 74 -44.1892 75 -43.6943 76 -44.1892 77 -44.1180 78 -44.0461 79 -44.1180 80 -44.0461 81 -44.2035 82 -43.9323 83 -44.2035 84 -43.9323 85 -43.5555 86 -44.1861 87 -43.5555 88 -44.1861 89 -45.0322 90 -43.3089 91 -45.0322 92 -43.3089 93 -45.1372 94 -43.2069 95 -45.1372 96 -43.2069 E-fermi : -2.0745 XC(G=0): -4.2102 alpha+bet : -3.1374 Fermi energy: -2.0744663185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5451 2.00000 2 -28.5266 2.00000 3 -26.0480 2.00000 4 -26.0199 2.00000 5 -25.6883 2.00000 6 -25.6099 2.00000 7 -25.5137 2.00000 8 -25.4446 2.00000 9 -25.4376 2.00000 10 -25.2009 2.00000 11 -25.0924 2.00000 12 -25.0394 2.00000 13 -25.0139 2.00000 14 -24.9893 2.00000 15 -24.6272 2.00000 16 -24.6194 2.00000 17 -24.3818 2.00000 18 -24.3751 2.00000 19 -24.3641 2.00000 20 -24.3340 2.00000 21 -24.1250 2.00000 22 -24.0268 2.00000 23 -23.3104 2.00000 24 -23.2846 2.00000 25 -23.1256 2.00000 26 -23.1248 2.00000 27 -22.3631 2.00000 28 -22.3493 2.00000 29 -21.9769 2.00000 30 -21.9745 2.00000 31 -21.6664 2.00000 32 -21.5920 2.00000 33 -21.4940 2.00000 34 -21.4404 2.00000 35 -20.9238 2.00000 36 -20.7545 2.00000 37 -20.7266 2.00000 38 -20.6207 2.00000 39 -20.5828 2.00000 40 -20.5262 2.00000 41 -14.8199 2.00000 42 -14.4593 2.00000 43 -13.9249 2.00000 44 -13.8142 2.00000 45 -13.7620 2.00000 46 -13.7432 2.00000 47 -13.5212 2.00000 48 -13.1927 2.00000 49 -12.9276 2.00000 50 -12.8429 2.00000 51 -12.8359 2.00000 52 -12.7889 2.00000 53 -12.6148 2.00000 54 -12.5928 2.00000 55 -11.9618 2.00000 56 -11.8659 2.00000 57 -11.7560 2.00000 58 -11.6911 2.00000 59 -11.6750 2.00000 60 -11.2254 2.00000 61 -11.1799 2.00000 62 -11.0952 2.00000 63 -11.0768 2.00000 64 -11.0137 2.00000 65 -10.8721 2.00000 66 -10.7925 2.00000 67 -10.7042 2.00000 68 -10.6748 2.00000 69 -10.5217 2.00000 70 -10.5182 2.00000 71 -10.3675 2.00000 72 -10.3085 2.00000 73 -10.2734 2.00000 74 -10.2077 2.00000 75 -10.1973 2.00000 76 -9.9746 2.00000 77 -9.9389 2.00000 78 -9.8688 2.00000 79 -9.7953 2.00000 80 -9.7531 2.00000 81 -9.7363 2.00000 82 -9.6410 2.00000 83 -9.5386 2.00000 84 -9.4503 2.00000 85 -9.0420 2.00000 86 -9.0278 2.00000 87 -8.8236 2.00000 88 -8.6467 2.00000 89 -8.5524 2.00000 90 -8.5334 2.00000 91 -8.5039 2.00000 92 -8.4189 2.00000 93 -8.3946 2.00000 94 -8.3682 2.00000 95 -8.3065 2.00000 96 -8.2456 2.00000 97 -8.2028 2.00000 98 -8.1119 2.00000 99 -8.0026 2.00000 100 -7.9785 2.00000 101 -7.9696 2.00000 102 -7.9255 2.00000 103 -7.9114 2.00000 104 -7.8458 2.00000 105 -7.8215 2.00000 106 -7.8127 2.00000 107 -7.7491 2.00000 108 -7.7417 2.00000 109 -7.7095 2.00000 110 -7.6668 2.00000 111 -7.5338 2.00000 112 -7.5298 2.00000 113 -7.5007 2.00000 114 -7.4502 2.00000 115 -7.4432 2.00000 116 -7.2633 2.00000 117 -7.1102 2.00000 118 -6.9754 2.00000 119 -6.9618 2.00000 120 -6.7821 2.00000 121 -6.7376 2.00000 122 -6.7251 2.00000 123 -6.7093 2.00000 124 -6.6284 2.00000 125 -6.4861 2.00000 126 -6.4058 2.00000 127 -6.2765 2.00000 128 -6.2726 2.00000 129 -6.2273 2.00000 130 -6.2027 2.00000 131 -6.0528 2.00000 132 -5.9975 2.00000 133 -5.4443 2.00000 134 -5.4113 2.00000 135 -5.3314 2.00000 136 -5.3080 2.00000 137 -5.2220 2.00000 138 -5.1675 2.00000 139 -5.0561 2.00000 140 -4.8317 2.00000 141 -4.7429 2.00000 142 -4.7147 2.00000 143 -4.5868 2.00000 144 -4.5583 2.00000 145 -4.4106 2.00000 146 -4.3667 2.00000 147 -4.2604 2.00000 148 -4.2517 2.00000 149 -4.2210 2.00000 150 -4.1366 2.00000 151 -4.1041 2.00000 152 -4.0736 2.00000 153 -3.7721 2.00000 154 -3.6832 2.00000 155 -2.7727 2.00000 156 -2.7590 2.00000 157 -2.6942 2.00000 158 -2.5982 2.00000 159 -2.4229 2.00000 160 -2.4167 2.00000 161 -1.2796 0.00000 162 0.0780 0.00000 163 0.2221 0.00000 164 0.6527 0.00000 165 1.1885 0.00000 166 1.4286 0.00000 167 1.9054 0.00000 168 1.9516 0.00000 169 2.0332 0.00000 170 2.1369 0.00000 171 2.1934 0.00000 172 2.3433 0.00000 173 2.4981 0.00000 174 2.5393 0.00000 175 2.6773 0.00000 176 2.8321 0.00000 177 2.9172 0.00000 178 2.9496 0.00000 179 3.0374 0.00000 180 3.1213 0.00000 181 3.1265 0.00000 182 3.2562 0.00000 183 3.3204 0.00000 184 3.4236 0.00000 185 3.4332 0.00000 186 3.6326 0.00000 187 3.6649 0.00000 188 3.7590 0.00000 189 3.8414 0.00000 190 3.8955 0.00000 191 3.9579 0.00000 192 4.0538 0.00000 193 4.1228 0.00000 194 4.1517 0.00000 195 4.2018 0.00000 196 4.2918 0.00000 197 4.3285 0.00000 198 4.4855 0.00000 199 4.4893 0.00000 200 4.6196 0.00000 201 4.8709 0.00000 202 4.9667 0.00000 203 5.0832 0.00000 204 5.1272 0.00000 205 5.1539 0.00000 206 5.2221 0.00000 207 5.2569 0.00000 208 5.3227 0.00000 209 5.3705 0.00000 210 5.4116 0.00000 211 5.4341 0.00000 212 5.5220 0.00000 213 5.5422 0.00000 214 5.5491 0.00000 215 5.6409 0.00000 216 5.6467 0.00000 217 5.7104 0.00000 218 5.7649 0.00000 219 5.7843 0.00000 220 5.8146 0.00000 221 5.8180 0.00000 222 5.9171 0.00000 223 6.0270 0.00000 224 6.0816 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5385 2.00000 2 -28.5292 2.00000 3 -26.0392 2.00000 4 -26.0250 2.00000 5 -25.6770 2.00000 6 -25.6410 2.00000 7 -25.4910 2.00000 8 -25.4547 2.00000 9 -25.3927 2.00000 10 -25.2729 2.00000 11 -25.0838 2.00000 12 -25.0580 2.00000 13 -25.0071 2.00000 14 -24.9948 2.00000 15 -24.6621 2.00000 16 -24.6538 2.00000 17 -24.4774 2.00000 18 -24.4593 2.00000 19 -24.2146 2.00000 20 -24.1878 2.00000 21 -24.1064 2.00000 22 -24.0347 2.00000 23 -23.3044 2.00000 24 -23.2913 2.00000 25 -23.1260 2.00000 26 -23.1256 2.00000 27 -22.3575 2.00000 28 -22.3507 2.00000 29 -21.9998 2.00000 30 -21.9970 2.00000 31 -21.6387 2.00000 32 -21.5507 2.00000 33 -21.5227 2.00000 34 -21.4515 2.00000 35 -20.8597 2.00000 36 -20.7761 2.00000 37 -20.7097 2.00000 38 -20.6538 2.00000 39 -20.5747 2.00000 40 -20.5495 2.00000 41 -14.7926 2.00000 42 -14.6283 2.00000 43 -13.9195 2.00000 44 -13.8550 2.00000 45 -13.7664 2.00000 46 -13.7525 2.00000 47 -13.3901 2.00000 48 -13.2518 2.00000 49 -13.1010 2.00000 50 -13.0842 2.00000 51 -12.8030 2.00000 52 -12.7804 2.00000 53 -12.5419 2.00000 54 -12.4846 2.00000 55 -11.9064 2.00000 56 -11.9025 2.00000 57 -11.5928 2.00000 58 -11.5523 2.00000 59 -11.5458 2.00000 60 -11.2741 2.00000 61 -11.1550 2.00000 62 -11.1046 2.00000 63 -11.1020 2.00000 64 -11.0485 2.00000 65 -10.8552 2.00000 66 -10.7736 2.00000 67 -10.7097 2.00000 68 -10.6843 2.00000 69 -10.4633 2.00000 70 -10.4615 2.00000 71 -10.2807 2.00000 72 -10.2480 2.00000 73 -10.2430 2.00000 74 -10.2063 2.00000 75 -10.1252 2.00000 76 -10.0670 2.00000 77 -9.9865 2.00000 78 -9.9032 2.00000 79 -9.8331 2.00000 80 -9.7609 2.00000 81 -9.6967 2.00000 82 -9.5980 2.00000 83 -9.5015 2.00000 84 -9.4884 2.00000 85 -9.0841 2.00000 86 -9.0794 2.00000 87 -8.7871 2.00000 88 -8.6808 2.00000 89 -8.6152 2.00000 90 -8.5639 2.00000 91 -8.4851 2.00000 92 -8.3682 2.00000 93 -8.3194 2.00000 94 -8.2954 2.00000 95 -8.2691 2.00000 96 -8.2077 2.00000 97 -8.1433 2.00000 98 -8.1411 2.00000 99 -8.0898 2.00000 100 -8.0342 2.00000 101 -8.0107 2.00000 102 -7.9699 2.00000 103 -7.9616 2.00000 104 -7.9419 2.00000 105 -7.8545 2.00000 106 -7.7685 2.00000 107 -7.7672 2.00000 108 -7.6905 2.00000 109 -7.6582 2.00000 110 -7.6261 2.00000 111 -7.5607 2.00000 112 -7.5502 2.00000 113 -7.5342 2.00000 114 -7.5246 2.00000 115 -7.4344 2.00000 116 -7.4340 2.00000 117 -7.0639 2.00000 118 -7.0382 2.00000 119 -6.8640 2.00000 120 -6.8031 2.00000 121 -6.7278 2.00000 122 -6.7098 2.00000 123 -6.6366 2.00000 124 -6.5896 2.00000 125 -6.4777 2.00000 126 -6.4050 2.00000 127 -6.3344 2.00000 128 -6.3256 2.00000 129 -6.2316 2.00000 130 -6.2040 2.00000 131 -6.1127 2.00000 132 -6.0890 2.00000 133 -5.4640 2.00000 134 -5.4357 2.00000 135 -5.3458 2.00000 136 -5.2533 2.00000 137 -5.2101 2.00000 138 -5.1581 2.00000 139 -4.9687 2.00000 140 -4.8640 2.00000 141 -4.7517 2.00000 142 -4.7478 2.00000 143 -4.6072 2.00000 144 -4.6033 2.00000 145 -4.4391 2.00000 146 -4.4182 2.00000 147 -4.2819 2.00000 148 -4.2734 2.00000 149 -4.2010 2.00000 150 -4.1441 2.00000 151 -4.0419 2.00000 152 -4.0354 2.00000 153 -3.7422 2.00000 154 -3.6952 2.00000 155 -2.7646 2.00000 156 -2.7601 2.00000 157 -2.6689 2.00000 158 -2.6206 2.00000 159 -2.4269 2.00000 160 -2.4225 2.00000 161 -0.8903 0.00000 162 -0.0836 0.00000 163 0.5624 0.00000 164 0.7257 0.00000 165 0.9529 0.00000 166 1.4601 0.00000 167 1.6366 0.00000 168 1.7748 0.00000 169 1.9170 0.00000 170 2.1592 0.00000 171 2.2809 0.00000 172 2.4292 0.00000 173 2.5540 0.00000 174 2.5959 0.00000 175 2.6262 0.00000 176 2.7470 0.00000 177 2.8985 0.00000 178 3.0012 0.00000 179 3.0922 0.00000 180 3.1758 0.00000 181 3.1890 0.00000 182 3.2381 0.00000 183 3.4092 0.00000 184 3.4202 0.00000 185 3.4757 0.00000 186 3.5955 0.00000 187 3.6093 0.00000 188 3.6398 0.00000 189 3.7654 0.00000 190 3.9009 0.00000 191 4.0774 0.00000 192 4.0777 0.00000 193 4.2518 0.00000 194 4.2766 0.00000 195 4.3503 0.00000 196 4.4443 0.00000 197 4.4635 0.00000 198 4.5132 0.00000 199 4.6132 0.00000 200 4.6606 0.00000 201 4.7041 0.00000 202 4.8516 0.00000 203 4.9370 0.00000 204 5.0141 0.00000 205 5.0645 0.00000 206 5.1636 0.00000 207 5.2037 0.00000 208 5.2518 0.00000 209 5.2850 0.00000 210 5.3173 0.00000 211 5.3491 0.00000 212 5.3996 0.00000 213 5.5781 0.00000 214 5.6221 0.00000 215 5.6774 0.00000 216 5.6844 0.00000 217 5.7511 0.00000 218 5.8137 0.00000 219 5.8261 0.00000 220 5.8586 0.00000 221 5.9119 0.00000 222 5.9296 0.00000 223 5.9952 0.00000 224 6.0788 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5359 2.00000 2 -28.5359 2.00000 3 -26.0329 2.00000 4 -26.0329 2.00000 5 -25.6488 2.00000 6 -25.6488 2.00000 7 -25.5341 2.00000 8 -25.5341 2.00000 9 -25.2359 2.00000 10 -25.2359 2.00000 11 -25.1007 2.00000 12 -25.1007 2.00000 13 -25.0017 2.00000 14 -25.0017 2.00000 15 -24.6215 2.00000 16 -24.6215 2.00000 17 -24.3746 2.00000 18 -24.3746 2.00000 19 -24.3531 2.00000 20 -24.3531 2.00000 21 -24.0720 2.00000 22 -24.0720 2.00000 23 -23.2978 2.00000 24 -23.2978 2.00000 25 -23.1255 2.00000 26 -23.1255 2.00000 27 -22.3558 2.00000 28 -22.3558 2.00000 29 -21.9757 2.00000 30 -21.9757 2.00000 31 -21.5805 2.00000 32 -21.5805 2.00000 33 -21.5337 2.00000 34 -21.5337 2.00000 35 -20.8183 2.00000 36 -20.8183 2.00000 37 -20.6750 2.00000 38 -20.6750 2.00000 39 -20.5564 2.00000 40 -20.5564 2.00000 41 -14.6867 2.00000 42 -14.6867 2.00000 43 -13.8124 2.00000 44 -13.8124 2.00000 45 -13.6589 2.00000 46 -13.6589 2.00000 47 -13.4758 2.00000 48 -13.4758 2.00000 49 -12.8982 2.00000 50 -12.8982 2.00000 51 -12.7810 2.00000 52 -12.7810 2.00000 53 -12.6529 2.00000 54 -12.6529 2.00000 55 -11.8604 2.00000 56 -11.8604 2.00000 57 -11.7292 2.00000 58 -11.7292 2.00000 59 -11.4480 2.00000 60 -11.4480 2.00000 61 -11.1309 2.00000 62 -11.1309 2.00000 63 -11.0751 2.00000 64 -11.0751 2.00000 65 -10.8232 2.00000 66 -10.8232 2.00000 67 -10.7393 2.00000 68 -10.7393 2.00000 69 -10.4919 2.00000 70 -10.4919 2.00000 71 -10.3219 2.00000 72 -10.3219 2.00000 73 -10.2517 2.00000 74 -10.2517 2.00000 75 -10.0848 2.00000 76 -10.0848 2.00000 77 -9.8452 2.00000 78 -9.8452 2.00000 79 -9.7935 2.00000 80 -9.7935 2.00000 81 -9.7286 2.00000 82 -9.7286 2.00000 83 -9.4116 2.00000 84 -9.4116 2.00000 85 -9.1647 2.00000 86 -9.1647 2.00000 87 -8.6971 2.00000 88 -8.6971 2.00000 89 -8.5323 2.00000 90 -8.5323 2.00000 91 -8.4094 2.00000 92 -8.4094 2.00000 93 -8.3653 2.00000 94 -8.3653 2.00000 95 -8.2326 2.00000 96 -8.2326 2.00000 97 -8.1203 2.00000 98 -8.1203 2.00000 99 -7.9926 2.00000 100 -7.9926 2.00000 101 -7.9890 2.00000 102 -7.9890 2.00000 103 -7.8979 2.00000 104 -7.8979 2.00000 105 -7.8237 2.00000 106 -7.8237 2.00000 107 -7.7455 2.00000 108 -7.7455 2.00000 109 -7.6883 2.00000 110 -7.6883 2.00000 111 -7.5316 2.00000 112 -7.5316 2.00000 113 -7.5199 2.00000 114 -7.5199 2.00000 115 -7.4138 2.00000 116 -7.4138 2.00000 117 -7.0896 2.00000 118 -7.0896 2.00000 119 -6.8908 2.00000 120 -6.8908 2.00000 121 -6.6971 2.00000 122 -6.6971 2.00000 123 -6.6122 2.00000 124 -6.6122 2.00000 125 -6.3780 2.00000 126 -6.3780 2.00000 127 -6.3077 2.00000 128 -6.3077 2.00000 129 -6.2318 2.00000 130 -6.2318 2.00000 131 -6.0314 2.00000 132 -6.0314 2.00000 133 -5.4057 2.00000 134 -5.4057 2.00000 135 -5.3102 2.00000 136 -5.3102 2.00000 137 -5.2148 2.00000 138 -5.2148 2.00000 139 -4.9514 2.00000 140 -4.9514 2.00000 141 -4.6885 2.00000 142 -4.6885 2.00000 143 -4.6029 2.00000 144 -4.6029 2.00000 145 -4.3808 2.00000 146 -4.3808 2.00000 147 -4.2771 2.00000 148 -4.2771 2.00000 149 -4.1665 2.00000 150 -4.1665 2.00000 151 -4.0959 2.00000 152 -4.0959 2.00000 153 -3.7296 2.00000 154 -3.7296 2.00000 155 -2.7618 2.00000 156 -2.7618 2.00000 157 -2.6468 2.00000 158 -2.6468 2.00000 159 -2.4256 2.00000 160 -2.4256 2.00000 161 -0.8092 0.00000 162 -0.8092 0.00000 163 0.6250 0.00000 164 0.6250 0.00000 165 1.5173 0.00000 166 1.5173 0.00000 167 1.6914 0.00000 168 1.6914 0.00000 169 2.0515 0.00000 170 2.0515 0.00000 171 2.3730 0.00000 172 2.3730 0.00000 173 2.6532 0.00000 174 2.6532 0.00000 175 2.6780 0.00000 176 2.6780 0.00000 177 2.9416 0.00000 178 2.9416 0.00000 179 3.0732 0.00000 180 3.0732 0.00000 181 3.1593 0.00000 182 3.1593 0.00000 183 3.3284 0.00000 184 3.3284 0.00000 185 3.5091 0.00000 186 3.5091 0.00000 187 3.6362 0.00000 188 3.6362 0.00000 189 3.8351 0.00000 190 3.8351 0.00000 191 3.9926 0.00000 192 3.9926 0.00000 193 4.3159 0.00000 194 4.3159 0.00000 195 4.4043 0.00000 196 4.4043 0.00000 197 4.5144 0.00000 198 4.5144 0.00000 199 4.6207 0.00000 200 4.6207 0.00000 201 4.8108 0.00000 202 4.8108 0.00000 203 4.9495 0.00000 204 4.9495 0.00000 205 5.0308 0.00000 206 5.0308 0.00000 207 5.2082 0.00000 208 5.2082 0.00000 209 5.3295 0.00000 210 5.3295 0.00000 211 5.4492 0.00000 212 5.4492 0.00000 213 5.5574 0.00000 214 5.5574 0.00000 215 5.6118 0.00000 216 5.6118 0.00000 217 5.7772 0.00000 218 5.7772 0.00000 219 5.9146 0.00000 220 5.9146 0.00000 221 5.9732 0.00000 222 5.9732 0.00000 223 6.0613 0.00000 224 6.0613 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5345 2.00000 2 -28.5331 2.00000 3 -26.0330 2.00000 4 -26.0284 2.00000 5 -25.6544 2.00000 6 -25.6277 2.00000 7 -25.5712 2.00000 8 -25.5304 2.00000 9 -25.2280 2.00000 10 -25.2120 2.00000 11 -25.1273 2.00000 12 -25.1175 2.00000 13 -25.0045 2.00000 14 -24.9975 2.00000 15 -24.6760 2.00000 16 -24.6582 2.00000 17 -24.4777 2.00000 18 -24.4537 2.00000 19 -24.2087 2.00000 20 -24.1933 2.00000 21 -24.0787 2.00000 22 -24.0551 2.00000 23 -23.3046 2.00000 24 -23.2903 2.00000 25 -23.1269 2.00000 26 -23.1259 2.00000 27 -22.3605 2.00000 28 -22.3476 2.00000 29 -22.0141 2.00000 30 -21.9855 2.00000 31 -21.6433 2.00000 32 -21.5685 2.00000 33 -21.5049 2.00000 34 -21.4254 2.00000 35 -20.9025 2.00000 36 -20.7831 2.00000 37 -20.6991 2.00000 38 -20.6329 2.00000 39 -20.5855 2.00000 40 -20.5387 2.00000 41 -14.7438 2.00000 42 -14.7118 2.00000 43 -13.8379 2.00000 44 -13.8250 2.00000 45 -13.7429 2.00000 46 -13.7135 2.00000 47 -13.4207 2.00000 48 -13.4120 2.00000 49 -13.0948 2.00000 50 -13.0686 2.00000 51 -12.8218 2.00000 52 -12.7899 2.00000 53 -12.5244 2.00000 54 -12.5017 2.00000 55 -11.8528 2.00000 56 -11.7546 2.00000 57 -11.6998 2.00000 58 -11.6444 2.00000 59 -11.4527 2.00000 60 -11.3166 2.00000 61 -11.1490 2.00000 62 -11.1208 2.00000 63 -11.1097 2.00000 64 -11.0407 2.00000 65 -10.8203 2.00000 66 -10.7779 2.00000 67 -10.7317 2.00000 68 -10.7081 2.00000 69 -10.5270 2.00000 70 -10.3511 2.00000 71 -10.3043 2.00000 72 -10.2428 2.00000 73 -10.2162 2.00000 74 -10.1704 2.00000 75 -10.0992 2.00000 76 -10.0980 2.00000 77 -9.9675 2.00000 78 -9.9265 2.00000 79 -9.8267 2.00000 80 -9.7778 2.00000 81 -9.6806 2.00000 82 -9.6669 2.00000 83 -9.4901 2.00000 84 -9.4135 2.00000 85 -9.2490 2.00000 86 -9.0301 2.00000 87 -8.7218 2.00000 88 -8.7064 2.00000 89 -8.6268 2.00000 90 -8.6221 2.00000 91 -8.4579 2.00000 92 -8.4269 2.00000 93 -8.3164 2.00000 94 -8.3019 2.00000 95 -8.2203 2.00000 96 -8.2018 2.00000 97 -8.1425 2.00000 98 -8.1234 2.00000 99 -8.0947 2.00000 100 -8.0768 2.00000 101 -8.0732 2.00000 102 -7.9592 2.00000 103 -7.9518 2.00000 104 -7.8502 2.00000 105 -7.8022 2.00000 106 -7.7622 2.00000 107 -7.7596 2.00000 108 -7.6929 2.00000 109 -7.6587 2.00000 110 -7.6319 2.00000 111 -7.5811 2.00000 112 -7.5584 2.00000 113 -7.5204 2.00000 114 -7.5102 2.00000 115 -7.4297 2.00000 116 -7.3024 2.00000 117 -7.1253 2.00000 118 -7.0201 2.00000 119 -6.9910 2.00000 120 -6.8407 2.00000 121 -6.7288 2.00000 122 -6.7115 2.00000 123 -6.6479 2.00000 124 -6.5240 2.00000 125 -6.4478 2.00000 126 -6.3879 2.00000 127 -6.3665 2.00000 128 -6.3660 2.00000 129 -6.2248 2.00000 130 -6.2040 2.00000 131 -6.0995 2.00000 132 -6.0942 2.00000 133 -5.4949 2.00000 134 -5.4175 2.00000 135 -5.3461 2.00000 136 -5.2459 2.00000 137 -5.1949 2.00000 138 -5.1624 2.00000 139 -4.9807 2.00000 140 -4.8892 2.00000 141 -4.7240 2.00000 142 -4.7115 2.00000 143 -4.6470 2.00000 144 -4.6168 2.00000 145 -4.4909 2.00000 146 -4.3670 2.00000 147 -4.2600 2.00000 148 -4.2449 2.00000 149 -4.1859 2.00000 150 -4.1648 2.00000 151 -4.1191 2.00000 152 -3.9936 2.00000 153 -3.7410 2.00000 154 -3.6939 2.00000 155 -2.7665 2.00000 156 -2.7574 2.00000 157 -2.6864 2.00000 158 -2.5999 2.00000 159 -2.4449 2.00000 160 -2.3997 2.00000 161 -0.5167 0.00000 162 -0.4950 0.00000 163 0.4691 0.00000 164 0.5589 0.00000 165 1.1372 0.00000 166 1.2112 0.00000 167 1.7631 0.00000 168 1.9410 0.00000 169 2.1003 0.00000 170 2.1580 0.00000 171 2.2913 0.00000 172 2.4618 0.00000 173 2.5729 0.00000 174 2.5844 0.00000 175 2.7879 0.00000 176 2.8014 0.00000 177 2.8835 0.00000 178 2.9850 0.00000 179 3.1262 0.00000 180 3.1511 0.00000 181 3.2286 0.00000 182 3.2746 0.00000 183 3.3947 0.00000 184 3.4018 0.00000 185 3.4563 0.00000 186 3.5619 0.00000 187 3.6299 0.00000 188 3.6858 0.00000 189 3.7468 0.00000 190 3.7525 0.00000 191 3.9710 0.00000 192 4.0299 0.00000 193 4.1696 0.00000 194 4.2340 0.00000 195 4.3090 0.00000 196 4.4113 0.00000 197 4.5671 0.00000 198 4.5729 0.00000 199 4.6921 0.00000 200 4.7179 0.00000 201 4.8366 0.00000 202 4.8530 0.00000 203 4.8778 0.00000 204 4.9113 0.00000 205 5.0055 0.00000 206 5.0720 0.00000 207 5.1451 0.00000 208 5.1899 0.00000 209 5.2847 0.00000 210 5.3764 0.00000 211 5.4184 0.00000 212 5.4786 0.00000 213 5.5582 0.00000 214 5.5613 0.00000 215 5.5815 0.00000 216 5.5980 0.00000 217 5.6839 0.00000 218 5.7308 0.00000 219 5.7519 0.00000 220 5.8076 0.00000 221 5.8281 0.00000 222 5.9060 0.00000 223 5.9364 0.00000 224 5.9902 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.002 -0.001 0.001 0.005 -0.004 9.685 30.971 0.002 0.008 -0.007 0.005 0.018 -0.015 0.000 0.002 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.002 0.008 -0.001 6.912 0.001 -0.001 10.348 0.002 -0.001 -0.007 -0.001 0.001 6.912 -0.002 0.002 10.348 0.001 0.005 10.348 -0.001 -0.002 14.569 -0.002 -0.003 0.005 0.018 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.015 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.002 -0.004 0.001 0.003 -0.005 0.001 0.003 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.001 0.006 0.002 -0.001 0.007 0.002 0.001 0.003 0.001 -0.005 0.006 0.001 -0.006 0.007 -0.000 -0.001 -0.001 0.000 -0.004 -0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.009 -0.033 0.024 0.001 0.004 -0.004 0.006 0.018 -0.008 -0.017 0.016 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 -0.009 0.000 0.096 0.009 0.003 -0.010 -0.001 -0.001 0.001 -0.000 -0.001 -0.007 -0.009 -0.033 0.001 0.009 0.100 -0.010 -0.001 -0.011 0.001 -0.007 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.003 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.006 0.005 -0.014 0.005 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.006 -0.001 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.018 -0.001 -0.000 -0.004 -0.006 -0.000 0.000 0.001 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.017 0.001 -0.007 0.013 -0.014 0.001 -0.002 0.002 0.012 0.006 -0.002 0.044 -0.013 0.016 -0.001 -0.009 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288139 Edisp (eV): -5.45627 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81894.65989 82368.96286-88992.87941 -395.40538 226.00863 559.46211 Hartree 86630.27174 86990.65568-81122.41740 -264.78268 92.42450 324.49041 E(xc) -1471.46235 -1470.84645 -1474.21984 -0.65766 0.58970 1.63520 Local ************************165750.32804 649.60240 -278.47999 -841.86893 n-local -841.77070 -835.51783 -859.19337 -1.65285 -2.33496 1.83344 augment 207.74638 208.16322 220.02342 0.55281 -2.77185 -2.49212 Kinetic 6080.17443 6075.18709 6271.00329 10.54825 -35.99468 -42.29851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79988 -6.86816 -5.88994 0.11919 -0.11744 0.08081 ------------------------------------------------------------------------------------- Total 5.82272 3.40407 -0.50656 -1.67593 -0.67610 0.84243 in kB 5.02619 2.93840 -0.43727 -1.44666 -0.58361 0.72719 external pressure = 2.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.363E+01 -.397E+01 0.153E+03 -.282E+01 0.367E+01 -.154E+03 -.876E+00 0.311E+00 0.109E+01 0.451E-03 -.356E-03 -.527E-02 0.363E+01 -.397E+01 0.153E+03 -.282E+01 0.367E+01 -.154E+03 -.876E+00 0.311E+00 0.109E+01 0.451E-03 -.356E-03 -.527E-02 -.442E+01 0.120E+01 -.288E+03 0.431E+01 -.174E+01 0.287E+03 0.143E+00 0.579E+00 0.115E+01 -.346E-03 0.949E-04 0.229E-02 -.442E+01 0.120E+01 -.288E+03 0.431E+01 -.174E+01 0.287E+03 0.143E+00 0.579E+00 0.115E+01 -.346E-03 0.949E-04 0.229E-02 -.222E+01 0.430E+00 -.299E+03 0.197E+01 0.133E+01 0.293E+03 0.265E+00 -.203E+01 0.599E+01 0.383E-02 0.313E-02 -.133E-01 -.486E+01 0.289E+01 0.993E+03 0.338E+01 -.386E+01 -.998E+03 0.156E+01 0.996E+00 0.428E+01 -.430E-02 0.437E-02 0.352E-03 -.222E+01 0.430E+00 -.299E+03 0.197E+01 0.133E+01 0.293E+03 0.265E+00 -.203E+01 0.599E+01 0.383E-02 0.313E-02 -.133E-01 -.486E+01 0.289E+01 0.993E+03 0.338E+01 -.386E+01 -.998E+03 0.156E+01 0.996E+00 0.428E+01 -.430E-02 0.437E-02 0.352E-03 -.190E+03 0.124E+03 -.231E+03 0.226E+03 -.147E+03 0.224E+03 -.360E+02 0.231E+02 0.670E+01 -.138E-02 0.648E-02 -.879E-02 0.216E+03 -.107E+03 0.122E+04 -.252E+03 0.127E+03 -.125E+04 0.366E+02 -.203E+02 0.268E+02 -.953E-02 -.151E-01 0.721E-02 -.190E+03 0.124E+03 -.231E+03 0.226E+03 -.147E+03 0.224E+03 -.360E+02 0.231E+02 0.670E+01 -.138E-02 0.648E-02 -.879E-02 0.216E+03 -.107E+03 0.122E+04 -.252E+03 0.127E+03 -.125E+04 0.366E+02 -.203E+02 0.268E+02 -.953E-02 -.151E-01 0.721E-02 0.116E+02 -.791E+02 -.889E+03 -.127E+02 0.886E+02 0.919E+03 0.112E+01 -.945E+01 -.304E+02 -.532E-03 0.219E-02 -.994E-03 -.340E+02 0.233E+03 0.123E+04 0.406E+02 -.274E+03 -.126E+04 -.656E+01 0.413E+02 0.274E+02 0.537E-02 0.110E-03 0.141E-03 0.116E+02 -.791E+02 -.889E+03 -.127E+02 0.886E+02 0.919E+03 0.112E+01 -.945E+01 -.304E+02 -.532E-03 0.219E-02 -.994E-03 -.340E+02 0.233E+03 0.123E+04 0.406E+02 -.274E+03 -.126E+04 -.656E+01 0.413E+02 0.274E+02 0.537E-02 0.110E-03 0.141E-03 -.228E+02 -.215E+03 0.288E+01 0.274E+02 0.258E+03 -.319E+02 -.473E+01 -.425E+02 0.289E+02 0.687E-03 0.370E-02 -.365E-02 0.800E+02 0.754E+02 0.441E+03 -.885E+02 -.858E+02 -.409E+03 0.840E+01 0.104E+02 -.322E+02 0.833E-02 -.124E-01 -.145E-01 -.228E+02 -.215E+03 0.288E+01 0.274E+02 0.258E+03 -.319E+02 -.473E+01 -.425E+02 0.289E+02 0.687E-03 0.370E-02 -.365E-02 0.800E+02 0.754E+02 0.441E+03 -.885E+02 -.858E+02 -.409E+03 0.840E+01 0.104E+02 -.322E+02 0.833E-02 -.124E-01 -.145E-01 0.170E+03 0.135E+03 -.180E+03 -.205E+03 -.160E+03 0.167E+03 0.346E+02 0.250E+02 0.135E+02 -.434E-02 0.266E-03 -.171E-01 -.222E+03 -.129E+03 0.104E+04 0.255E+03 0.153E+03 -.105E+04 -.329E+02 -.236E+02 0.747E+01 0.216E-02 0.391E-02 0.209E-02 0.170E+03 0.135E+03 -.180E+03 -.205E+03 -.160E+03 0.167E+03 0.346E+02 0.250E+02 0.135E+02 -.434E-02 0.266E-03 -.171E-01 -.222E+03 -.129E+03 0.104E+04 0.255E+03 0.153E+03 -.105E+04 -.329E+02 -.236E+02 0.747E+01 0.216E-02 0.391E-02 0.209E-02 -.291E+01 -.152E+02 0.175E+03 -.139E+02 0.932E+00 -.206E+03 0.169E+02 0.142E+02 0.306E+02 -.157E-01 -.357E-02 -.105E-01 0.168E+02 0.168E+02 0.653E+03 -.165E+02 -.172E+02 -.622E+03 -.311E+00 0.254E+00 -.311E+02 0.185E-01 -.137E-01 -.924E-02 -.291E+01 -.152E+02 0.175E+03 -.139E+02 0.932E+00 -.206E+03 0.169E+02 0.142E+02 0.306E+02 -.157E-01 -.357E-02 -.105E-01 0.168E+02 0.168E+02 0.653E+03 -.165E+02 -.172E+02 -.622E+03 -.311E+00 0.254E+00 -.311E+02 0.185E-01 -.137E-01 -.924E-02 -.246E+02 0.670E+02 0.126E+03 0.508E+02 -.950E+02 -.109E+03 -.262E+02 0.278E+02 -.174E+02 -.914E-02 0.107E-01 -.311E-01 0.555E+02 -.473E+02 0.786E+03 -.824E+02 0.585E+02 -.780E+03 0.269E+02 -.112E+02 -.624E+01 0.513E-02 0.108E-02 -.516E-03 -.246E+02 0.670E+02 0.126E+03 0.508E+02 -.950E+02 -.109E+03 -.262E+02 0.278E+02 -.174E+02 -.914E-02 0.107E-01 -.311E-01 0.555E+02 -.473E+02 0.786E+03 -.824E+02 0.585E+02 -.780E+03 0.269E+02 -.112E+02 -.624E+01 0.513E-02 0.108E-02 -.516E-03 0.556E+02 -.260E+02 0.180E+03 -.791E+02 0.384E+02 -.152E+03 0.234E+02 -.124E+02 -.281E+02 -.122E-01 -.335E-02 -.216E-01 -.518E+02 -.189E+02 0.491E+03 0.395E+02 0.615E+01 -.462E+03 0.123E+02 0.127E+02 -.287E+02 0.311E-02 0.106E-01 -.141E-01 0.556E+02 -.260E+02 0.180E+03 -.791E+02 0.384E+02 -.152E+03 0.234E+02 -.124E+02 -.281E+02 -.122E-01 -.335E-02 -.216E-01 -.518E+02 -.189E+02 0.491E+03 0.395E+02 0.615E+01 -.462E+03 0.123E+02 0.127E+02 -.287E+02 0.311E-02 0.106E-01 -.141E-01 -.340E+01 -.216E+01 -.813E+03 -.140E+02 0.449E+01 0.841E+03 0.174E+02 -.230E+01 -.281E+02 0.879E-03 -.140E-02 0.261E-02 0.475E+02 -.594E+01 -.110E+04 -.668E+02 0.210E+02 0.113E+04 0.193E+02 -.151E+02 -.311E+02 -.110E-01 -.107E-02 0.183E-01 -.340E+01 -.216E+01 -.813E+03 -.140E+02 0.449E+01 0.841E+03 0.174E+02 -.230E+01 -.281E+02 0.879E-03 -.140E-02 0.261E-02 0.475E+02 -.594E+01 -.110E+04 -.668E+02 0.210E+02 0.113E+04 0.193E+02 -.151E+02 -.311E+02 -.110E-01 -.107E-02 0.183E-01 -.319E+01 -.233E+01 -.737E+03 0.213E+02 0.506E+01 0.764E+03 -.181E+02 -.275E+01 -.267E+02 -.915E-03 0.115E-01 -.344E-02 -.361E+02 0.784E+01 -.110E+04 0.551E+02 0.133E+02 0.112E+04 -.190E+02 -.211E+02 -.243E+02 0.436E-02 0.268E-02 0.209E-02 -.319E+01 -.233E+01 -.737E+03 0.213E+02 0.506E+01 0.764E+03 -.181E+02 -.275E+01 -.267E+02 -.915E-03 0.115E-01 -.344E-02 -.361E+02 0.784E+01 -.110E+04 0.551E+02 0.133E+02 0.112E+04 -.190E+02 -.211E+02 -.243E+02 0.436E-02 0.268E-02 0.209E-02 -.546E+02 -.516E+01 -.114E+04 0.937E+02 -.455E+01 0.113E+04 -.392E+02 0.975E+01 0.130E+02 0.130E-01 -.156E-01 0.194E-01 0.622E+01 -.932E+01 -.404E+03 -.480E+01 0.239E+02 0.429E+03 -.143E+01 -.147E+02 -.255E+02 -.256E-02 0.760E-02 -.203E-01 -.546E+02 -.516E+01 -.114E+04 0.937E+02 -.455E+01 0.113E+04 -.392E+02 0.975E+01 0.130E+02 0.130E-01 -.156E-01 0.194E-01 0.622E+01 -.932E+01 -.404E+03 -.480E+01 0.239E+02 0.429E+03 -.143E+01 -.147E+02 -.255E+02 -.256E-02 0.760E-02 -.203E-01 0.586E+01 -.664E+02 -.120E+02 -.735E+01 0.740E+02 0.157E+02 0.154E+01 -.751E+01 -.360E+01 -.166E-03 -.446E-03 -.360E-02 -.417E+01 0.237E+02 0.173E+03 0.638E+01 -.279E+02 -.177E+03 -.226E+01 0.428E+01 0.411E+01 0.484E-03 -.144E-03 -.233E-03 0.586E+01 -.664E+02 -.120E+02 -.735E+01 0.740E+02 0.157E+02 0.154E+01 -.751E+01 -.360E+01 -.166E-03 -.446E-03 -.360E-02 -.417E+01 0.237E+02 0.173E+03 0.638E+01 -.279E+02 -.177E+03 -.226E+01 0.428E+01 0.411E+01 0.484E-03 -.144E-03 -.233E-03 -.478E+02 0.213E+02 -.137E+02 0.539E+02 -.250E+02 0.176E+02 -.610E+01 0.378E+01 -.383E+01 -.380E-03 -.742E-04 -.326E-02 0.209E+02 -.116E+02 0.175E+03 -.245E+02 0.150E+02 -.180E+03 0.357E+01 -.344E+01 0.433E+01 0.503E-03 -.247E-03 -.640E-03 -.478E+02 0.213E+02 -.137E+02 0.539E+02 -.250E+02 0.176E+02 -.610E+01 0.378E+01 -.383E+01 -.380E-03 -.742E-04 -.326E-02 0.209E+02 -.116E+02 0.175E+03 -.245E+02 0.150E+02 -.180E+03 0.357E+01 -.344E+01 0.433E+01 0.503E-03 -.247E-03 -.640E-03 0.548E+02 0.262E+02 0.891E+02 -.604E+02 -.277E+02 -.946E+02 0.567E+01 0.163E+01 0.548E+01 0.168E-03 0.747E-03 -.284E-02 -.349E+02 -.210E+02 0.107E+03 0.412E+02 0.247E+02 -.105E+03 -.633E+01 -.368E+01 -.123E+01 -.544E-03 -.286E-03 -.130E-02 0.548E+02 0.262E+02 0.891E+02 -.604E+02 -.277E+02 -.946E+02 0.567E+01 0.163E+01 0.548E+01 0.168E-03 0.747E-03 -.284E-02 -.349E+02 -.210E+02 0.107E+03 0.412E+02 0.247E+02 -.105E+03 -.633E+01 -.368E+01 -.123E+01 -.544E-03 -.286E-03 -.130E-02 0.126E+02 -.625E+02 -.407E+01 -.141E+02 0.704E+02 0.636E+01 0.145E+01 -.787E+01 -.222E+01 -.569E-03 -.312E-03 -.442E-02 -.125E+02 0.315E+02 0.195E+03 0.136E+02 -.376E+02 -.200E+03 -.114E+01 0.610E+01 0.453E+01 0.355E-04 0.510E-04 -.374E-03 0.126E+02 -.625E+02 -.407E+01 -.141E+02 0.704E+02 0.636E+01 0.145E+01 -.787E+01 -.222E+01 -.569E-03 -.312E-03 -.442E-02 -.125E+02 0.315E+02 0.195E+03 0.136E+02 -.376E+02 -.200E+03 -.114E+01 0.610E+01 0.453E+01 0.355E-04 0.510E-04 -.374E-03 -.729E+02 -.124E+02 0.632E+02 0.807E+02 0.130E+02 -.653E+02 -.778E+01 -.677E+00 0.203E+01 -.278E-04 0.548E-04 -.342E-02 0.382E+01 -.650E+01 0.156E+03 -.734E+01 0.703E+01 -.160E+03 0.356E+01 -.514E+00 0.467E+01 -.755E-04 0.452E-03 -.145E-02 -.729E+02 -.124E+02 0.632E+02 0.807E+02 0.130E+02 -.653E+02 -.778E+01 -.677E+00 0.203E+01 -.278E-04 0.548E-04 -.342E-02 0.382E+01 -.650E+01 0.156E+03 -.734E+01 0.703E+01 -.160E+03 0.356E+01 -.514E+00 0.467E+01 -.755E-04 0.452E-03 -.145E-02 0.270E+02 0.273E+02 0.798E+02 -.290E+02 -.316E+02 -.836E+02 0.201E+01 0.424E+01 0.378E+01 -.390E-03 0.409E-03 -.219E-02 -.590E+02 -.329E+02 0.115E+03 0.657E+02 0.366E+02 -.117E+03 -.675E+01 -.375E+01 0.201E+01 -.323E-03 -.221E-03 -.176E-02 0.270E+02 0.273E+02 0.798E+02 -.290E+02 -.316E+02 -.836E+02 0.201E+01 0.424E+01 0.378E+01 -.390E-03 0.409E-03 -.219E-02 -.590E+02 -.329E+02 0.115E+03 0.657E+02 0.366E+02 -.117E+03 -.675E+01 -.375E+01 0.201E+01 -.323E-03 -.221E-03 -.176E-02 0.357E+00 -.203E+02 -.508E+02 -.131E+01 0.246E+02 0.452E+02 0.959E+00 -.430E+01 0.551E+01 0.122E-03 0.389E-03 -.140E-02 0.223E+02 0.592E+02 -.136E+03 -.230E+02 -.660E+02 0.133E+03 0.717E+00 0.684E+01 0.332E+01 -.376E-03 -.917E-03 0.106E-02 0.357E+00 -.203E+02 -.508E+02 -.131E+01 0.246E+02 0.452E+02 0.959E+00 -.430E+01 0.551E+01 0.122E-03 0.389E-03 -.140E-02 0.223E+02 0.592E+02 -.136E+03 -.230E+02 -.660E+02 0.133E+03 0.717E+00 0.684E+01 0.332E+01 -.376E-03 -.917E-03 0.106E-02 -.481E+02 0.157E+02 -.113E+03 0.541E+02 -.198E+02 0.112E+03 -.604E+01 0.415E+01 0.140E+01 0.247E-03 0.547E-04 -.346E-03 -.464E+02 -.201E+02 -.149E+03 0.526E+02 0.225E+02 0.146E+03 -.617E+01 -.241E+01 0.309E+01 0.666E-03 0.368E-03 0.931E-03 -.481E+02 0.157E+02 -.113E+03 0.541E+02 -.198E+02 0.112E+03 -.604E+01 0.415E+01 0.140E+01 0.247E-03 0.547E-04 -.346E-03 -.464E+02 -.201E+02 -.149E+03 0.526E+02 0.225E+02 0.146E+03 -.617E+01 -.241E+01 0.309E+01 0.666E-03 0.368E-03 0.931E-03 0.497E+02 0.150E+02 -.103E+03 -.561E+02 -.192E+02 0.102E+03 0.635E+01 0.415E+01 0.128E+01 -.167E-03 0.321E-03 -.826E-03 0.469E+02 -.130E+02 -.146E+03 -.530E+02 0.148E+02 0.142E+03 0.613E+01 -.179E+01 0.346E+01 0.810E-03 -.915E-04 0.120E-02 0.497E+02 0.150E+02 -.103E+03 -.561E+02 -.192E+02 0.102E+03 0.635E+01 0.415E+01 0.128E+01 -.167E-03 0.321E-03 -.826E-03 0.469E+02 -.130E+02 -.146E+03 -.530E+02 0.148E+02 0.142E+03 0.613E+01 -.179E+01 0.346E+01 0.810E-03 -.915E-04 0.120E-02 -.347E+01 -.156E+02 -.368E+02 0.472E+01 0.196E+02 0.311E+02 -.126E+01 -.396E+01 0.559E+01 -.363E-03 -.210E-03 -.889E-03 -.159E+02 0.696E+02 -.168E+03 0.163E+02 -.774E+02 0.167E+03 -.442E+00 0.777E+01 0.121E+01 0.177E-03 0.616E-03 0.169E-02 -.347E+01 -.156E+02 -.368E+02 0.472E+01 0.196E+02 0.311E+02 -.126E+01 -.396E+01 0.559E+01 -.363E-03 -.210E-03 -.889E-03 -.159E+02 0.696E+02 -.168E+03 0.163E+02 -.774E+02 0.167E+03 -.442E+00 0.777E+01 0.121E+01 0.177E-03 0.616E-03 0.169E-02 0.299E+02 -.711E+02 -.188E+03 -.332E+02 0.783E+02 0.187E+03 0.338E+01 -.740E+01 0.727E+00 0.322E-04 0.503E-03 0.307E-02 0.398E+02 0.132E+02 -.316E+01 -.465E+02 -.150E+02 -.936E+00 0.667E+01 0.177E+01 0.406E+01 -.507E-05 0.116E-03 -.277E-02 0.299E+02 -.711E+02 -.188E+03 -.332E+02 0.783E+02 0.187E+03 0.338E+01 -.740E+01 0.727E+00 0.322E-04 0.503E-03 0.307E-02 0.398E+02 0.132E+02 -.316E+01 -.465E+02 -.150E+02 -.936E+00 0.667E+01 0.177E+01 0.406E+01 -.507E-05 0.116E-03 -.277E-02 0.483E+02 0.421E+02 -.240E+03 -.531E+02 -.467E+02 0.245E+03 0.483E+01 0.468E+01 -.494E+01 0.229E-03 -.654E-03 0.363E-02 -.331E+02 0.174E+02 -.702E+01 0.393E+02 -.197E+02 0.296E+01 -.632E+01 0.234E+01 0.401E+01 -.124E-03 0.166E-03 -.318E-02 0.483E+02 0.421E+02 -.240E+03 -.531E+02 -.467E+02 0.245E+03 0.483E+01 0.468E+01 -.494E+01 0.229E-03 -.654E-03 0.363E-02 -.331E+02 0.174E+02 -.702E+01 0.393E+02 -.197E+02 0.296E+01 -.632E+01 0.234E+01 0.401E+01 -.124E-03 0.166E-03 -.318E-02 ----------------------------------------------------------------------------------------------- -.198E+02 0.129E+02 0.188E+03 -.320E-12 -.284E-12 -.492E-12 0.198E+02 -.129E+02 -.188E+03 -.124E-01 0.506E-02 -.286E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02516 -0.18266 15.15668 -0.051533 0.026431 0.011344 3.58008 4.76763 15.15668 -0.051533 0.026431 0.011344 6.72579 9.18809 21.21124 0.006557 0.039177 -0.007481 3.12056 4.23779 21.21124 0.006557 0.039177 -0.007481 3.15940 8.18995 19.01137 0.021047 -0.267800 0.179995 4.14860 1.31545 12.87040 0.086364 0.030630 -0.106841 6.76464 3.23966 19.01137 0.021047 -0.267800 0.179995 0.54336 6.26574 12.87040 0.086364 0.030630 -0.106841 0.79238 2.41926 18.91151 -0.037921 0.013764 -0.046708 6.63725 6.98756 12.25812 -0.059361 0.105000 -0.005414 4.39761 7.36955 18.91151 -0.037921 0.013764 -0.046708 3.03202 2.03726 12.25812 -0.059361 0.105000 -0.005414 3.09416 8.66752 20.51324 -0.010686 0.003576 -0.006857 4.43186 0.02824 12.23522 0.026307 -0.086412 -0.041512 6.69940 3.71723 20.51324 -0.010686 0.003576 -0.006857 0.82662 4.97853 12.23522 0.026307 -0.086412 -0.041512 3.19965 9.38883 18.21066 -0.041153 0.187584 -0.134803 3.77204 1.00868 14.34600 -0.051958 -0.004037 0.175661 6.80489 4.43853 18.21066 -0.041153 0.187584 -0.134803 0.16680 5.95897 14.34600 -0.051958 -0.004037 0.175661 1.97831 7.32928 18.76724 0.059592 0.061990 -0.010908 5.37215 2.18677 12.91472 0.024868 0.062594 -0.010985 5.58355 2.37898 18.76724 0.059592 0.061990 -0.010908 1.76692 7.13706 12.91472 0.024868 0.062594 -0.010985 1.21718 0.58902 16.66727 0.027679 -0.049067 0.061749 5.79143 8.66188 14.04221 0.053990 -0.167474 -0.105356 4.82242 5.53932 16.66727 0.027679 -0.049067 0.061749 2.18619 3.71159 14.04221 0.053990 -0.167474 -0.105356 1.88080 4.96120 16.45614 -0.022181 -0.092945 -0.079596 5.07750 4.66645 13.86423 -0.015799 -0.030126 0.024766 5.48603 0.01090 16.45614 -0.022181 -0.092945 -0.079596 1.47226 9.61674 13.86423 -0.015799 -0.030126 0.024766 0.68407 7.84244 16.00041 0.021260 -0.029257 -0.034138 6.96864 1.93407 14.85083 0.038777 -0.014445 0.025119 4.28931 2.89214 16.00041 0.021260 -0.029257 -0.034138 3.36340 6.88436 14.85083 0.038777 -0.014445 0.025119 1.10873 0.58403 20.78232 0.041195 0.008680 0.022716 0.99151 7.81284 21.93518 0.017650 -0.028775 -0.021359 4.71397 5.53433 20.78232 0.041195 0.008680 0.022716 4.59674 2.86254 21.93518 0.017650 -0.028775 -0.021359 1.54611 5.51224 20.54717 -0.005672 -0.027109 0.151694 1.61676 3.00743 21.97651 -0.043405 0.019024 0.000528 5.15135 0.56194 20.54717 -0.005672 -0.027109 0.151694 5.22199 7.95773 21.97651 -0.043405 0.019024 0.000528 2.88801 5.34710 23.05587 -0.118193 0.034443 0.029925 3.21456 3.42956 19.37320 -0.005570 -0.000494 -0.002637 6.49324 0.39680 23.05587 -0.118193 0.034443 0.029925 6.81979 8.37985 19.37320 -0.005570 -0.000494 -0.002637 1.05752 1.44461 17.09613 0.022651 0.045386 -0.002616 6.16656 7.97372 13.37997 -0.039130 0.075300 0.097347 4.66275 6.39490 17.09613 0.022651 0.045386 -0.002616 2.56133 3.02342 13.37997 -0.039130 0.075300 0.097347 1.94970 0.15030 17.14737 -0.037973 0.043934 -0.019506 5.24445 9.20248 13.37456 -0.043849 -0.025884 -0.038194 5.55494 5.10060 17.14737 -0.037973 0.043934 -0.019506 1.63921 4.25218 13.37456 -0.043849 -0.025884 -0.038194 1.17646 4.77891 15.78858 0.040102 0.115289 -0.006370 5.93613 5.14617 14.02195 0.003864 0.003361 0.005818 4.78170 9.72921 15.78858 0.040102 0.115289 -0.006370 2.33089 0.19588 14.02195 0.003864 0.003361 0.005818 1.70070 5.88817 16.70483 -0.008899 0.071415 0.041248 5.24135 3.87439 13.28826 -0.051972 -0.014065 0.020590 5.30593 0.93788 16.70483 -0.008899 0.071415 0.041248 1.63612 8.82468 13.28826 -0.051972 -0.014065 0.020590 1.63116 7.91969 15.74838 -0.000656 -0.049106 -0.012185 6.34525 2.02974 14.02933 0.028790 0.013759 -0.033863 5.23639 2.96940 15.74838 -0.000656 -0.049106 -0.012185 2.74001 6.98004 14.02933 0.028790 0.013759 -0.033863 0.37040 7.11329 15.33488 0.003447 -0.002481 0.006118 0.59023 2.39636 14.59212 -0.032559 -0.030220 -0.020031 3.97563 2.16299 15.33488 0.003447 -0.002481 0.006118 4.19546 7.34666 14.59212 -0.032559 -0.030220 -0.020031 0.97962 1.19615 19.98989 -0.006337 0.015083 -0.063686 0.90492 6.92642 21.49199 0.017751 0.029198 0.018345 4.58486 6.14645 19.98989 -0.006337 0.015083 -0.063686 4.51016 1.97613 21.49199 0.017751 0.029198 0.018345 1.91344 0.02949 20.58172 -0.019180 0.008568 -0.036544 1.83325 8.13409 21.49618 0.001710 -0.013752 0.021856 5.51868 4.97978 20.58172 -0.019180 0.008568 -0.036544 5.43849 3.18380 21.49618 0.001710 -0.013752 0.021856 0.73098 4.97786 20.36934 -0.003680 -0.006162 -0.017533 0.77324 3.24267 21.48702 0.045809 0.010939 0.066964 4.33622 0.02756 20.36934 -0.003680 -0.006162 -0.017533 4.37848 8.19296 21.48702 0.045809 0.010939 0.066964 1.71903 6.08828 19.73508 0.008725 0.035803 -0.077645 1.66851 2.03413 21.81144 -0.016510 0.025830 -0.009587 5.32426 1.13799 19.73508 0.008725 0.035803 -0.077645 5.27375 6.98443 21.81144 -0.016510 0.025830 -0.009587 2.46025 6.22737 22.97664 0.065790 -0.209874 0.019392 2.39980 3.20468 18.86751 0.021467 0.001326 -0.002458 6.06548 1.27708 22.97664 0.065790 -0.209874 0.019392 6.00503 8.15498 18.86751 0.021467 0.001326 -0.002458 -1.30223 -0.12949 23.63358 0.075006 0.056962 -0.004787 0.40310 8.07834 18.86601 -0.036222 0.004440 -0.021577 2.30301 4.82080 23.63358 0.075006 0.056962 -0.004787 4.00833 3.12804 18.86601 -0.036222 0.004440 -0.021577 ----------------------------------------------------------------------------------- total drift: -0.003180 0.000481 0.001975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0870227886 eV energy without entropy= -505.0870227886 energy(sigma->0) = -505.08702279 d Force = 0.7624066E-02[ 0.554E-03, 0.147E-01] d Energy = 0.7712225E-02-0.882E-04 d Force =-0.5127828E+01[-0.498E+01,-0.528E+01] d Ewald =-0.5127508E+01-0.320E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2858901E-02 (-0.1663871E+00) number of electron 319.9999985 magnetization augmentation part 24.2972692 magnetization free energy = -0.499633603997E+03 energy without entropy= -0.499633603997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3101980E-02 (-0.3345960E-02) number of electron 319.9999985 magnetization augmentation part 24.2988897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 0.9848 free energy = -0.499636705977E+03 energy without entropy= -0.499636705977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1708126E-03 (-0.6214071E-04) number of electron 319.9999985 magnetization augmentation part 24.2980714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 1.0090 2.0193 free energy = -0.499636535165E+03 energy without entropy= -0.499636535165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2994380E-04 (-0.4924535E-04) number of electron 319.9999985 magnetization augmentation part 24.2976801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.2204 0.9776 0.9776 free energy = -0.499636505221E+03 energy without entropy= -0.499636505221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2605044E-05 (-0.1053093E-04) number of electron 319.9999985 magnetization augmentation part 24.2977997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.5062 1.0851 1.0851 0.8118 free energy = -0.499636507826E+03 energy without entropy= -0.499636507826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 497( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6798182E-05 (-0.1553592E-05) number of electron 319.9999985 magnetization augmentation part 24.2977997 magnetization free energy = -0.499636514624E+03 energy without entropy= -0.499636514624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6156 2 -41.6156 3 -44.6457 4 -44.6457 5-100.0655 6 -96.5065 7-100.0655 8 -96.5065 9 -79.7997 10 -76.0165 11 -79.7997 12 -76.0165 13 -80.1701 14 -76.0064 15 -80.1701 16 -76.0064 17 -79.4305 18 -76.5036 19 -79.4305 20 -76.5036 21 -79.7718 22 -76.3368 23 -79.7718 24 -76.3368 25 -78.5436 26 -76.8696 27 -78.5436 28 -76.8696 29 -78.3843 30 -76.8992 31 -78.3843 32 -76.8992 33 -77.6757 34 -77.4055 35 -77.6757 36 -77.4055 37 -80.7377 38 -80.6917 39 -80.7377 40 -80.6917 41 -80.6936 42 -80.6222 43 -80.6936 44 -80.6222 45 -81.3385 46 -79.8790 47 -81.3385 48 -79.8790 49 -42.5366 50 -39.7333 51 -42.5366 52 -39.7333 53 -42.2553 54 -39.8036 55 -42.2553 56 -39.8036 57 -41.8085 58 -40.2197 59 -41.8085 60 -40.2197 61 -42.2154 62 -40.2239 63 -42.2154 64 -40.2239 65 -41.6321 66 -39.9681 67 -41.6321 68 -39.9681 69 -40.2825 70 -41.0745 71 -40.2825 72 -41.0745 73 -43.6851 74 -44.1795 75 -43.6851 76 -44.1795 77 -44.1052 78 -44.0383 79 -44.1052 80 -44.0383 81 -44.1924 82 -43.9221 83 -44.1924 84 -43.9221 85 -43.5387 86 -44.1731 87 -43.5387 88 -44.1731 89 -45.0418 90 -43.2938 91 -45.0418 92 -43.2938 93 -45.1407 94 -43.1960 95 -45.1407 96 -43.1960 E-fermi : -2.1775 XC(G=0): -4.2119 alpha+bet : -3.1374 Fermi energy: -2.1775347238 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5344 2.00000 2 -28.5158 2.00000 3 -26.0521 2.00000 4 -26.0256 2.00000 5 -25.6797 2.00000 6 -25.6003 2.00000 7 -25.5033 2.00000 8 -25.4344 2.00000 9 -25.4278 2.00000 10 -25.1898 2.00000 11 -25.0811 2.00000 12 -25.0289 2.00000 13 -25.0101 2.00000 14 -24.9854 2.00000 15 -24.6121 2.00000 16 -24.6021 2.00000 17 -24.3817 2.00000 18 -24.3637 2.00000 19 -24.3449 2.00000 20 -24.3235 2.00000 21 -24.1142 2.00000 22 -24.0192 2.00000 23 -23.2996 2.00000 24 -23.2735 2.00000 25 -23.1142 2.00000 26 -23.1133 2.00000 27 -22.3652 2.00000 28 -22.3512 2.00000 29 -21.9779 2.00000 30 -21.9755 2.00000 31 -21.6726 2.00000 32 -21.6044 2.00000 33 -21.5091 2.00000 34 -21.4455 2.00000 35 -20.9238 2.00000 36 -20.7558 2.00000 37 -20.7265 2.00000 38 -20.6203 2.00000 39 -20.5843 2.00000 40 -20.5283 2.00000 41 -14.8089 2.00000 42 -14.4489 2.00000 43 -13.9173 2.00000 44 -13.8108 2.00000 45 -13.7591 2.00000 46 -13.7352 2.00000 47 -13.5086 2.00000 48 -13.1804 2.00000 49 -12.9165 2.00000 50 -12.8321 2.00000 51 -12.8243 2.00000 52 -12.7767 2.00000 53 -12.6029 2.00000 54 -12.5803 2.00000 55 -11.9535 2.00000 56 -11.8568 2.00000 57 -11.7450 2.00000 58 -11.6821 2.00000 59 -11.6679 2.00000 60 -11.2261 2.00000 61 -11.1735 2.00000 62 -11.0910 2.00000 63 -11.0734 2.00000 64 -11.0202 2.00000 65 -10.8673 2.00000 66 -10.7808 2.00000 67 -10.6986 2.00000 68 -10.6625 2.00000 69 -10.5166 2.00000 70 -10.5134 2.00000 71 -10.3578 2.00000 72 -10.2997 2.00000 73 -10.2734 2.00000 74 -10.2060 2.00000 75 -10.1893 2.00000 76 -9.9694 2.00000 77 -9.9324 2.00000 78 -9.8737 2.00000 79 -9.8023 2.00000 80 -9.7411 2.00000 81 -9.7231 2.00000 82 -9.6322 2.00000 83 -9.5437 2.00000 84 -9.4538 2.00000 85 -9.0494 2.00000 86 -9.0326 2.00000 87 -8.8144 2.00000 88 -8.6387 2.00000 89 -8.5434 2.00000 90 -8.5347 2.00000 91 -8.4974 2.00000 92 -8.4125 2.00000 93 -8.3966 2.00000 94 -8.3591 2.00000 95 -8.2989 2.00000 96 -8.2457 2.00000 97 -8.1950 2.00000 98 -8.1064 2.00000 99 -7.9962 2.00000 100 -7.9681 2.00000 101 -7.9591 2.00000 102 -7.9163 2.00000 103 -7.9026 2.00000 104 -7.8365 2.00000 105 -7.8129 2.00000 106 -7.8042 2.00000 107 -7.7396 2.00000 108 -7.7313 2.00000 109 -7.7077 2.00000 110 -7.6598 2.00000 111 -7.5248 2.00000 112 -7.5216 2.00000 113 -7.4951 2.00000 114 -7.4430 2.00000 115 -7.4404 2.00000 116 -7.2637 2.00000 117 -7.1122 2.00000 118 -6.9802 2.00000 119 -6.9637 2.00000 120 -6.7828 2.00000 121 -6.7447 2.00000 122 -6.7215 2.00000 123 -6.6968 2.00000 124 -6.6190 2.00000 125 -6.4871 2.00000 126 -6.3982 2.00000 127 -6.2668 2.00000 128 -6.2647 2.00000 129 -6.2240 2.00000 130 -6.1870 2.00000 131 -6.0429 2.00000 132 -5.9875 2.00000 133 -5.4369 2.00000 134 -5.4039 2.00000 135 -5.3261 2.00000 136 -5.3056 2.00000 137 -5.2141 2.00000 138 -5.1661 2.00000 139 -5.0560 2.00000 140 -4.8329 2.00000 141 -4.7431 2.00000 142 -4.7160 2.00000 143 -4.5868 2.00000 144 -4.5591 2.00000 145 -4.4141 2.00000 146 -4.3675 2.00000 147 -4.2629 2.00000 148 -4.2552 2.00000 149 -4.2235 2.00000 150 -4.1391 2.00000 151 -4.1060 2.00000 152 -4.0767 2.00000 153 -3.7794 2.00000 154 -3.6893 2.00000 155 -2.7770 2.00000 156 -2.7638 2.00000 157 -2.6985 2.00000 158 -2.6031 2.00000 159 -2.4286 2.00000 160 -2.4228 2.00000 161 -1.2711 0.00000 162 0.0843 0.00000 163 0.2303 0.00000 164 0.6617 0.00000 165 1.1975 0.00000 166 1.4376 0.00000 167 1.9152 0.00000 168 1.9625 0.00000 169 2.0425 0.00000 170 2.1448 0.00000 171 2.2017 0.00000 172 2.3481 0.00000 173 2.5081 0.00000 174 2.5455 0.00000 175 2.6866 0.00000 176 2.8396 0.00000 177 2.9251 0.00000 178 2.9603 0.00000 179 3.0461 0.00000 180 3.1308 0.00000 181 3.1313 0.00000 182 3.2547 0.00000 183 3.3319 0.00000 184 3.4322 0.00000 185 3.4414 0.00000 186 3.6425 0.00000 187 3.6686 0.00000 188 3.7629 0.00000 189 3.8474 0.00000 190 3.8970 0.00000 191 3.9624 0.00000 192 4.0585 0.00000 193 4.1255 0.00000 194 4.1591 0.00000 195 4.2069 0.00000 196 4.2938 0.00000 197 4.3345 0.00000 198 4.4846 0.00000 199 4.4939 0.00000 200 4.6273 0.00000 201 4.8739 0.00000 202 4.9639 0.00000 203 5.0853 0.00000 204 5.1258 0.00000 205 5.1549 0.00000 206 5.2324 0.00000 207 5.2544 0.00000 208 5.3264 0.00000 209 5.3788 0.00000 210 5.4182 0.00000 211 5.4430 0.00000 212 5.5210 0.00000 213 5.5500 0.00000 214 5.5517 0.00000 215 5.6423 0.00000 216 5.6438 0.00000 217 5.7174 0.00000 218 5.7652 0.00000 219 5.7822 0.00000 220 5.8186 0.00000 221 5.8262 0.00000 222 5.9215 0.00000 223 6.0242 0.00000 224 6.0887 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5277 2.00000 2 -28.5184 2.00000 3 -26.0438 2.00000 4 -26.0304 2.00000 5 -25.6681 2.00000 6 -25.6316 2.00000 7 -25.4806 2.00000 8 -25.4446 2.00000 9 -25.3823 2.00000 10 -25.2621 2.00000 11 -25.0729 2.00000 12 -25.0475 2.00000 13 -25.0034 2.00000 14 -24.9910 2.00000 15 -24.6532 2.00000 16 -24.6427 2.00000 17 -24.4569 2.00000 18 -24.4394 2.00000 19 -24.2068 2.00000 20 -24.1819 2.00000 21 -24.0959 2.00000 22 -24.0270 2.00000 23 -23.2936 2.00000 24 -23.2804 2.00000 25 -23.1145 2.00000 26 -23.1140 2.00000 27 -22.3596 2.00000 28 -22.3527 2.00000 29 -22.0012 2.00000 30 -21.9983 2.00000 31 -21.6475 2.00000 32 -21.5619 2.00000 33 -21.5326 2.00000 34 -21.4595 2.00000 35 -20.8598 2.00000 36 -20.7768 2.00000 37 -20.7100 2.00000 38 -20.6539 2.00000 39 -20.5762 2.00000 40 -20.5513 2.00000 41 -14.7819 2.00000 42 -14.6180 2.00000 43 -13.9109 2.00000 44 -13.8482 2.00000 45 -13.7642 2.00000 46 -13.7481 2.00000 47 -13.3779 2.00000 48 -13.2408 2.00000 49 -13.0882 2.00000 50 -13.0725 2.00000 51 -12.7913 2.00000 52 -12.7686 2.00000 53 -12.5305 2.00000 54 -12.4728 2.00000 55 -11.8979 2.00000 56 -11.8937 2.00000 57 -11.5836 2.00000 58 -11.5451 2.00000 59 -11.5356 2.00000 60 -11.2654 2.00000 61 -11.1563 2.00000 62 -11.1047 2.00000 63 -11.0985 2.00000 64 -11.0503 2.00000 65 -10.8489 2.00000 66 -10.7624 2.00000 67 -10.6977 2.00000 68 -10.6760 2.00000 69 -10.4597 2.00000 70 -10.4584 2.00000 71 -10.2712 2.00000 72 -10.2472 2.00000 73 -10.2367 2.00000 74 -10.2038 2.00000 75 -10.1167 2.00000 76 -10.0573 2.00000 77 -9.9803 2.00000 78 -9.8957 2.00000 79 -9.8391 2.00000 80 -9.7686 2.00000 81 -9.6841 2.00000 82 -9.5861 2.00000 83 -9.5056 2.00000 84 -9.4912 2.00000 85 -9.0903 2.00000 86 -9.0871 2.00000 87 -8.7789 2.00000 88 -8.6727 2.00000 89 -8.6065 2.00000 90 -8.5566 2.00000 91 -8.4864 2.00000 92 -8.3677 2.00000 93 -8.3110 2.00000 94 -8.2852 2.00000 95 -8.2638 2.00000 96 -8.2016 2.00000 97 -8.1429 2.00000 98 -8.1383 2.00000 99 -8.0814 2.00000 100 -8.0242 2.00000 101 -7.9999 2.00000 102 -7.9613 2.00000 103 -7.9545 2.00000 104 -7.9323 2.00000 105 -7.8450 2.00000 106 -7.7627 2.00000 107 -7.7600 2.00000 108 -7.6848 2.00000 109 -7.6510 2.00000 110 -7.6169 2.00000 111 -7.5592 2.00000 112 -7.5457 2.00000 113 -7.5286 2.00000 114 -7.5169 2.00000 115 -7.4278 2.00000 116 -7.4278 2.00000 117 -7.0645 2.00000 118 -7.0412 2.00000 119 -6.8670 2.00000 120 -6.8032 2.00000 121 -6.7180 2.00000 122 -6.7003 2.00000 123 -6.6399 2.00000 124 -6.5899 2.00000 125 -6.4792 2.00000 126 -6.3993 2.00000 127 -6.3271 2.00000 128 -6.3268 2.00000 129 -6.2155 2.00000 130 -6.1878 2.00000 131 -6.1006 2.00000 132 -6.0772 2.00000 133 -5.4565 2.00000 134 -5.4280 2.00000 135 -5.3408 2.00000 136 -5.2463 2.00000 137 -5.2085 2.00000 138 -5.1571 2.00000 139 -4.9673 2.00000 140 -4.8637 2.00000 141 -4.7536 2.00000 142 -4.7488 2.00000 143 -4.6078 2.00000 144 -4.6049 2.00000 145 -4.4414 2.00000 146 -4.4202 2.00000 147 -4.2838 2.00000 148 -4.2757 2.00000 149 -4.2031 2.00000 150 -4.1464 2.00000 151 -4.0449 2.00000 152 -4.0387 2.00000 153 -3.7489 2.00000 154 -3.7013 2.00000 155 -2.7689 2.00000 156 -2.7647 2.00000 157 -2.6734 2.00000 158 -2.6254 2.00000 159 -2.4327 2.00000 160 -2.4286 2.00000 161 -0.8822 0.00000 162 -0.0769 0.00000 163 0.5710 0.00000 164 0.7352 0.00000 165 0.9607 0.00000 166 1.4688 0.00000 167 1.6447 0.00000 168 1.7842 0.00000 169 1.9266 0.00000 170 2.1686 0.00000 171 2.2886 0.00000 172 2.4390 0.00000 173 2.5653 0.00000 174 2.6009 0.00000 175 2.6353 0.00000 176 2.7550 0.00000 177 2.9092 0.00000 178 3.0078 0.00000 179 3.0992 0.00000 180 3.1862 0.00000 181 3.1950 0.00000 182 3.2482 0.00000 183 3.4157 0.00000 184 3.4261 0.00000 185 3.4852 0.00000 186 3.6029 0.00000 187 3.6105 0.00000 188 3.6456 0.00000 189 3.7740 0.00000 190 3.9080 0.00000 191 4.0789 0.00000 192 4.0836 0.00000 193 4.2536 0.00000 194 4.2749 0.00000 195 4.3585 0.00000 196 4.4415 0.00000 197 4.4662 0.00000 198 4.5186 0.00000 199 4.6137 0.00000 200 4.6656 0.00000 201 4.7129 0.00000 202 4.8537 0.00000 203 4.9435 0.00000 204 5.0162 0.00000 205 5.0714 0.00000 206 5.1616 0.00000 207 5.2087 0.00000 208 5.2503 0.00000 209 5.2864 0.00000 210 5.3145 0.00000 211 5.3487 0.00000 212 5.3983 0.00000 213 5.5851 0.00000 214 5.6254 0.00000 215 5.6793 0.00000 216 5.6845 0.00000 217 5.7516 0.00000 218 5.8140 0.00000 219 5.8298 0.00000 220 5.8607 0.00000 221 5.9074 0.00000 222 5.9313 0.00000 223 5.9911 0.00000 224 6.0812 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5252 2.00000 2 -28.5252 2.00000 3 -26.0379 2.00000 4 -26.0379 2.00000 5 -25.6394 2.00000 6 -25.6394 2.00000 7 -25.5243 2.00000 8 -25.5243 2.00000 9 -25.2252 2.00000 10 -25.2252 2.00000 11 -25.0900 2.00000 12 -25.0900 2.00000 13 -24.9979 2.00000 14 -24.9979 2.00000 15 -24.6051 2.00000 16 -24.6051 2.00000 17 -24.3696 2.00000 18 -24.3696 2.00000 19 -24.3373 2.00000 20 -24.3373 2.00000 21 -24.0632 2.00000 22 -24.0632 2.00000 23 -23.2868 2.00000 24 -23.2868 2.00000 25 -23.1140 2.00000 26 -23.1140 2.00000 27 -22.3579 2.00000 28 -22.3579 2.00000 29 -21.9767 2.00000 30 -21.9767 2.00000 31 -21.5889 2.00000 32 -21.5889 2.00000 33 -21.5444 2.00000 34 -21.5444 2.00000 35 -20.8189 2.00000 36 -20.8189 2.00000 37 -20.6749 2.00000 38 -20.6749 2.00000 39 -20.5583 2.00000 40 -20.5583 2.00000 41 -14.6760 2.00000 42 -14.6760 2.00000 43 -13.8130 2.00000 44 -13.8130 2.00000 45 -13.6464 2.00000 46 -13.6464 2.00000 47 -13.4644 2.00000 48 -13.4644 2.00000 49 -12.8871 2.00000 50 -12.8871 2.00000 51 -12.7696 2.00000 52 -12.7696 2.00000 53 -12.6408 2.00000 54 -12.6408 2.00000 55 -11.8510 2.00000 56 -11.8510 2.00000 57 -11.7206 2.00000 58 -11.7206 2.00000 59 -11.4382 2.00000 60 -11.4382 2.00000 61 -11.1322 2.00000 62 -11.1322 2.00000 63 -11.0747 2.00000 64 -11.0747 2.00000 65 -10.8184 2.00000 66 -10.8184 2.00000 67 -10.7276 2.00000 68 -10.7276 2.00000 69 -10.4876 2.00000 70 -10.4876 2.00000 71 -10.3125 2.00000 72 -10.3125 2.00000 73 -10.2510 2.00000 74 -10.2510 2.00000 75 -10.0775 2.00000 76 -10.0775 2.00000 77 -9.8505 2.00000 78 -9.8505 2.00000 79 -9.7847 2.00000 80 -9.7847 2.00000 81 -9.7175 2.00000 82 -9.7175 2.00000 83 -9.4167 2.00000 84 -9.4167 2.00000 85 -9.1710 2.00000 86 -9.1710 2.00000 87 -8.6888 2.00000 88 -8.6888 2.00000 89 -8.5248 2.00000 90 -8.5248 2.00000 91 -8.4056 2.00000 92 -8.4056 2.00000 93 -8.3614 2.00000 94 -8.3614 2.00000 95 -8.2243 2.00000 96 -8.2243 2.00000 97 -8.1118 2.00000 98 -8.1118 2.00000 99 -7.9856 2.00000 100 -7.9856 2.00000 101 -7.9815 2.00000 102 -7.9815 2.00000 103 -7.8955 2.00000 104 -7.8955 2.00000 105 -7.8152 2.00000 106 -7.8152 2.00000 107 -7.7367 2.00000 108 -7.7367 2.00000 109 -7.6795 2.00000 110 -7.6795 2.00000 111 -7.5309 2.00000 112 -7.5309 2.00000 113 -7.5101 2.00000 114 -7.5101 2.00000 115 -7.4088 2.00000 116 -7.4088 2.00000 117 -7.0928 2.00000 118 -7.0928 2.00000 119 -6.8913 2.00000 120 -6.8913 2.00000 121 -6.6870 2.00000 122 -6.6870 2.00000 123 -6.6118 2.00000 124 -6.6118 2.00000 125 -6.3776 2.00000 126 -6.3776 2.00000 127 -6.3046 2.00000 128 -6.3046 2.00000 129 -6.2154 2.00000 130 -6.2154 2.00000 131 -6.0214 2.00000 132 -6.0214 2.00000 133 -5.3977 2.00000 134 -5.3977 2.00000 135 -5.3053 2.00000 136 -5.3053 2.00000 137 -5.2113 2.00000 138 -5.2113 2.00000 139 -4.9522 2.00000 140 -4.9522 2.00000 141 -4.6891 2.00000 142 -4.6891 2.00000 143 -4.6037 2.00000 144 -4.6037 2.00000 145 -4.3830 2.00000 146 -4.3830 2.00000 147 -4.2799 2.00000 148 -4.2799 2.00000 149 -4.1690 2.00000 150 -4.1690 2.00000 151 -4.0984 2.00000 152 -4.0984 2.00000 153 -3.7361 2.00000 154 -3.7361 2.00000 155 -2.7663 2.00000 156 -2.7663 2.00000 157 -2.6514 2.00000 158 -2.6514 2.00000 159 -2.4315 2.00000 160 -2.4315 2.00000 161 -0.8012 0.00000 162 -0.8012 0.00000 163 0.6338 0.00000 164 0.6338 0.00000 165 1.5254 0.00000 166 1.5254 0.00000 167 1.7012 0.00000 168 1.7012 0.00000 169 2.0607 0.00000 170 2.0607 0.00000 171 2.3830 0.00000 172 2.3830 0.00000 173 2.6586 0.00000 174 2.6586 0.00000 175 2.6851 0.00000 176 2.6851 0.00000 177 2.9515 0.00000 178 2.9515 0.00000 179 3.0808 0.00000 180 3.0808 0.00000 181 3.1672 0.00000 182 3.1672 0.00000 183 3.3297 0.00000 184 3.3297 0.00000 185 3.5159 0.00000 186 3.5159 0.00000 187 3.6417 0.00000 188 3.6417 0.00000 189 3.8371 0.00000 190 3.8371 0.00000 191 4.0004 0.00000 192 4.0004 0.00000 193 4.3174 0.00000 194 4.3174 0.00000 195 4.4091 0.00000 196 4.4091 0.00000 197 4.5174 0.00000 198 4.5174 0.00000 199 4.6255 0.00000 200 4.6255 0.00000 201 4.8176 0.00000 202 4.8176 0.00000 203 4.9538 0.00000 204 4.9538 0.00000 205 5.0395 0.00000 206 5.0395 0.00000 207 5.2155 0.00000 208 5.2155 0.00000 209 5.3323 0.00000 210 5.3323 0.00000 211 5.4485 0.00000 212 5.4485 0.00000 213 5.5646 0.00000 214 5.5646 0.00000 215 5.6178 0.00000 216 5.6178 0.00000 217 5.7800 0.00000 218 5.7800 0.00000 219 5.9134 0.00000 220 5.9134 0.00000 221 5.9725 0.00000 222 5.9725 0.00000 223 6.0624 0.00000 224 6.0624 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5237 2.00000 2 -28.5224 2.00000 3 -26.0380 2.00000 4 -26.0336 2.00000 5 -25.6447 2.00000 6 -25.6184 2.00000 7 -25.5612 2.00000 8 -25.5203 2.00000 9 -25.2169 2.00000 10 -25.2020 2.00000 11 -25.1161 2.00000 12 -25.1071 2.00000 13 -25.0007 2.00000 14 -24.9936 2.00000 15 -24.6664 2.00000 16 -24.6485 2.00000 17 -24.4573 2.00000 18 -24.4326 2.00000 19 -24.2012 2.00000 20 -24.1866 2.00000 21 -24.0702 2.00000 22 -24.0464 2.00000 23 -23.2938 2.00000 24 -23.2794 2.00000 25 -23.1155 2.00000 26 -23.1143 2.00000 27 -22.3627 2.00000 28 -22.3495 2.00000 29 -22.0160 2.00000 30 -21.9865 2.00000 31 -21.6484 2.00000 32 -21.5823 2.00000 33 -21.5195 2.00000 34 -21.4297 2.00000 35 -20.9027 2.00000 36 -20.7835 2.00000 37 -20.6997 2.00000 38 -20.6326 2.00000 39 -20.5871 2.00000 40 -20.5406 2.00000 41 -14.7335 2.00000 42 -14.7011 2.00000 43 -13.8347 2.00000 44 -13.8232 2.00000 45 -13.7359 2.00000 46 -13.7032 2.00000 47 -13.4079 2.00000 48 -13.4015 2.00000 49 -13.0830 2.00000 50 -13.0569 2.00000 51 -12.8101 2.00000 52 -12.7781 2.00000 53 -12.5123 2.00000 54 -12.4908 2.00000 55 -11.8437 2.00000 56 -11.7455 2.00000 57 -11.6904 2.00000 58 -11.6351 2.00000 59 -11.4439 2.00000 60 -11.3101 2.00000 61 -11.1463 2.00000 62 -11.1244 2.00000 63 -11.1115 2.00000 64 -11.0365 2.00000 65 -10.8139 2.00000 66 -10.7683 2.00000 67 -10.7193 2.00000 68 -10.6992 2.00000 69 -10.5242 2.00000 70 -10.3472 2.00000 71 -10.2959 2.00000 72 -10.2419 2.00000 73 -10.2160 2.00000 74 -10.1610 2.00000 75 -10.0908 2.00000 76 -10.0881 2.00000 77 -9.9590 2.00000 78 -9.9191 2.00000 79 -9.8339 2.00000 80 -9.7829 2.00000 81 -9.6690 2.00000 82 -9.6559 2.00000 83 -9.4953 2.00000 84 -9.4186 2.00000 85 -9.2542 2.00000 86 -9.0369 2.00000 87 -8.7123 2.00000 88 -8.6998 2.00000 89 -8.6184 2.00000 90 -8.6148 2.00000 91 -8.4589 2.00000 92 -8.4286 2.00000 93 -8.3084 2.00000 94 -8.2915 2.00000 95 -8.2102 2.00000 96 -8.1942 2.00000 97 -8.1371 2.00000 98 -8.1170 2.00000 99 -8.0943 2.00000 100 -8.0679 2.00000 101 -8.0650 2.00000 102 -7.9494 2.00000 103 -7.9427 2.00000 104 -7.8430 2.00000 105 -7.7933 2.00000 106 -7.7549 2.00000 107 -7.7499 2.00000 108 -7.6945 2.00000 109 -7.6476 2.00000 110 -7.6231 2.00000 111 -7.5726 2.00000 112 -7.5520 2.00000 113 -7.5124 2.00000 114 -7.5118 2.00000 115 -7.4212 2.00000 116 -7.3020 2.00000 117 -7.1255 2.00000 118 -7.0241 2.00000 119 -6.9909 2.00000 120 -6.8445 2.00000 121 -6.7185 2.00000 122 -6.7032 2.00000 123 -6.6453 2.00000 124 -6.5263 2.00000 125 -6.4484 2.00000 126 -6.3927 2.00000 127 -6.3588 2.00000 128 -6.3581 2.00000 129 -6.2091 2.00000 130 -6.1884 2.00000 131 -6.0877 2.00000 132 -6.0822 2.00000 133 -5.4870 2.00000 134 -5.4101 2.00000 135 -5.3401 2.00000 136 -5.2403 2.00000 137 -5.1933 2.00000 138 -5.1605 2.00000 139 -4.9799 2.00000 140 -4.8897 2.00000 141 -4.7255 2.00000 142 -4.7121 2.00000 143 -4.6485 2.00000 144 -4.6173 2.00000 145 -4.4920 2.00000 146 -4.3689 2.00000 147 -4.2636 2.00000 148 -4.2474 2.00000 149 -4.1882 2.00000 150 -4.1667 2.00000 151 -4.1221 2.00000 152 -3.9966 2.00000 153 -3.7473 2.00000 154 -3.7004 2.00000 155 -2.7713 2.00000 156 -2.7616 2.00000 157 -2.6907 2.00000 158 -2.6048 2.00000 159 -2.4510 2.00000 160 -2.4055 2.00000 161 -0.5088 0.00000 162 -0.4878 0.00000 163 0.4784 0.00000 164 0.5669 0.00000 165 1.1466 0.00000 166 1.2193 0.00000 167 1.7718 0.00000 168 1.9505 0.00000 169 2.1103 0.00000 170 2.1679 0.00000 171 2.3012 0.00000 172 2.4718 0.00000 173 2.5827 0.00000 174 2.5941 0.00000 175 2.7963 0.00000 176 2.8102 0.00000 177 2.8894 0.00000 178 2.9915 0.00000 179 3.1335 0.00000 180 3.1607 0.00000 181 3.2367 0.00000 182 3.2846 0.00000 183 3.3989 0.00000 184 3.4070 0.00000 185 3.4629 0.00000 186 3.5654 0.00000 187 3.6349 0.00000 188 3.6913 0.00000 189 3.7525 0.00000 190 3.7550 0.00000 191 3.9740 0.00000 192 4.0298 0.00000 193 4.1733 0.00000 194 4.2396 0.00000 195 4.3132 0.00000 196 4.4150 0.00000 197 4.5668 0.00000 198 4.5740 0.00000 199 4.6899 0.00000 200 4.7195 0.00000 201 4.8370 0.00000 202 4.8559 0.00000 203 4.8837 0.00000 204 4.9163 0.00000 205 5.0107 0.00000 206 5.0732 0.00000 207 5.1544 0.00000 208 5.1944 0.00000 209 5.2899 0.00000 210 5.3802 0.00000 211 5.4220 0.00000 212 5.4818 0.00000 213 5.5588 0.00000 214 5.5637 0.00000 215 5.5856 0.00000 216 5.6019 0.00000 217 5.6832 0.00000 218 5.7311 0.00000 219 5.7505 0.00000 220 5.8142 0.00000 221 5.8283 0.00000 222 5.9079 0.00000 223 5.9427 0.00000 224 5.9939 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.001 -0.001 0.001 0.004 -0.004 9.685 30.971 0.002 0.008 -0.007 0.005 0.017 -0.014 0.000 0.002 6.912 -0.001 -0.001 10.347 -0.001 -0.002 0.001 0.008 -0.001 6.912 0.001 -0.001 10.348 0.002 -0.001 -0.007 -0.001 0.001 6.912 -0.002 0.002 10.347 0.001 0.005 10.347 -0.001 -0.002 14.569 -0.002 -0.003 0.004 0.017 -0.001 10.348 0.002 -0.002 14.570 0.003 -0.004 -0.014 -0.002 0.002 10.347 -0.003 0.003 14.568 -0.001 -0.002 -0.004 0.001 0.003 -0.005 0.001 0.003 -0.001 -0.002 0.006 0.002 0.001 0.006 0.002 0.001 0.000 0.001 -0.001 0.006 0.002 -0.001 0.007 0.002 0.001 0.003 0.001 -0.005 0.006 0.001 -0.006 0.007 -0.000 -0.001 -0.001 0.000 -0.004 -0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.010 -0.033 0.024 0.001 0.004 -0.004 0.006 0.018 -0.008 -0.018 0.016 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 -0.010 0.000 0.096 0.009 0.004 -0.010 -0.001 -0.001 0.001 -0.000 -0.001 -0.007 -0.009 -0.033 0.001 0.009 0.100 -0.010 -0.001 -0.011 0.001 -0.007 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.004 -0.010 0.115 -0.001 0.001 -0.013 -0.009 -0.006 0.005 -0.014 0.005 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.006 -0.001 0.001 -0.007 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.018 -0.001 -0.000 -0.004 -0.006 -0.000 0.000 0.001 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.002 0.008 -0.018 0.001 -0.007 0.013 -0.014 0.001 -0.002 0.002 0.012 0.006 -0.002 0.044 -0.013 0.016 -0.001 -0.009 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.013 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288133 Edisp (eV): -5.45658 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81894.04456 82366.83425-88992.96249 -397.55014 229.29498 560.88471 Hartree 86629.78848 86990.13014-81123.05357 -266.42779 93.77152 325.17042 E(xc) -1471.45045 -1470.83471 -1474.21177 -0.66236 0.58965 1.64128 Local ************************165751.08096 653.41410 -282.89426 -843.80255 n-local -841.74806 -835.62744 -859.22776 -1.62702 -2.26673 1.84759 augment 207.74278 208.14941 220.01219 0.54331 -2.76772 -2.50755 Kinetic 6080.07172 6075.19213 6270.94401 10.45931 -36.03265 -42.54391 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79941 -6.87173 -5.88988 0.12099 -0.11509 0.08147 ------------------------------------------------------------------------------------- Total 5.90027 3.28865 -0.56967 -1.72961 -0.42030 0.77145 in kB 5.09312 2.83877 -0.49174 -1.49300 -0.36280 0.66591 external pressure = 2.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.360E+01 -.411E+01 0.153E+03 -.279E+01 0.380E+01 -.154E+03 -.875E+00 0.328E+00 0.110E+01 0.118E-03 -.253E-03 -.297E-02 0.360E+01 -.411E+01 0.153E+03 -.279E+01 0.380E+01 -.154E+03 -.875E+00 0.328E+00 0.110E+01 0.118E-03 -.253E-03 -.297E-02 -.445E+01 0.120E+01 -.288E+03 0.433E+01 -.174E+01 0.287E+03 0.151E+00 0.573E+00 0.113E+01 -.140E-03 0.356E-04 0.189E-02 -.445E+01 0.120E+01 -.288E+03 0.433E+01 -.174E+01 0.287E+03 0.151E+00 0.573E+00 0.113E+01 -.140E-03 0.356E-04 0.189E-02 -.199E+01 0.735E-01 -.299E+03 0.178E+01 0.169E+01 0.293E+03 0.239E+00 -.191E+01 0.592E+01 0.983E-03 -.134E-02 -.190E-02 -.518E+01 0.278E+01 0.993E+03 0.369E+01 -.377E+01 -.998E+03 0.157E+01 0.102E+01 0.425E+01 -.127E-02 0.307E-02 -.328E-02 -.199E+01 0.735E-01 -.299E+03 0.178E+01 0.169E+01 0.293E+03 0.239E+00 -.191E+01 0.592E+01 0.983E-03 -.134E-02 -.190E-02 -.518E+01 0.278E+01 0.993E+03 0.369E+01 -.377E+01 -.998E+03 0.157E+01 0.102E+01 0.425E+01 -.127E-02 0.307E-02 -.328E-02 -.190E+03 0.124E+03 -.231E+03 0.226E+03 -.147E+03 0.224E+03 -.361E+02 0.231E+02 0.671E+01 -.169E-02 0.338E-02 -.186E-02 0.216E+03 -.106E+03 0.122E+04 -.252E+03 0.126E+03 -.125E+04 0.367E+02 -.202E+02 0.268E+02 -.609E-02 -.259E-02 -.266E-04 -.190E+03 0.124E+03 -.231E+03 0.226E+03 -.147E+03 0.224E+03 -.361E+02 0.231E+02 0.671E+01 -.169E-02 0.338E-02 -.186E-02 0.216E+03 -.106E+03 0.122E+04 -.252E+03 0.126E+03 -.125E+04 0.367E+02 -.202E+02 0.268E+02 -.609E-02 -.259E-02 -.266E-04 0.117E+02 -.790E+02 -.889E+03 -.128E+02 0.885E+02 0.919E+03 0.112E+01 -.949E+01 -.304E+02 -.370E-03 0.986E-03 0.214E-02 -.343E+02 0.233E+03 0.123E+04 0.409E+02 -.274E+03 -.126E+04 -.658E+01 0.412E+02 0.275E+02 0.283E-02 -.264E-02 -.389E-02 0.117E+02 -.790E+02 -.889E+03 -.128E+02 0.885E+02 0.919E+03 0.112E+01 -.949E+01 -.304E+02 -.370E-03 0.986E-03 0.214E-02 -.343E+02 0.233E+03 0.123E+04 0.409E+02 -.274E+03 -.126E+04 -.658E+01 0.412E+02 0.275E+02 0.283E-02 -.264E-02 -.389E-02 -.229E+02 -.215E+03 0.229E+01 0.276E+02 0.257E+03 -.312E+02 -.476E+01 -.424E+02 0.288E+02 -.411E-03 0.538E-02 -.289E-02 0.798E+02 0.756E+02 0.442E+03 -.882E+02 -.860E+02 -.409E+03 0.839E+01 0.104E+02 -.322E+02 0.184E-02 -.440E-02 -.453E-02 -.229E+02 -.215E+03 0.229E+01 0.276E+02 0.257E+03 -.312E+02 -.476E+01 -.424E+02 0.288E+02 -.411E-03 0.538E-02 -.289E-02 0.798E+02 0.756E+02 0.442E+03 -.882E+02 -.860E+02 -.409E+03 0.839E+01 0.104E+02 -.322E+02 0.184E-02 -.440E-02 -.453E-02 0.170E+03 0.135E+03 -.180E+03 -.205E+03 -.160E+03 0.166E+03 0.346E+02 0.250E+02 0.136E+02 -.813E-04 0.193E-02 -.488E-02 -.222E+03 -.129E+03 0.104E+04 0.255E+03 0.153E+03 -.105E+04 -.328E+02 -.236E+02 0.744E+01 0.216E-02 0.309E-02 -.270E-02 0.170E+03 0.135E+03 -.180E+03 -.205E+03 -.160E+03 0.166E+03 0.346E+02 0.250E+02 0.136E+02 -.813E-04 0.193E-02 -.488E-02 -.222E+03 -.129E+03 0.104E+04 0.255E+03 0.153E+03 -.105E+04 -.328E+02 -.236E+02 0.744E+01 0.216E-02 0.309E-02 -.270E-02 -.272E+01 -.151E+02 0.174E+03 -.143E+02 0.581E+00 -.205E+03 0.170E+02 0.145E+02 0.304E+02 -.486E-02 -.318E-02 -.354E-02 0.171E+02 0.163E+02 0.653E+03 -.169E+02 -.166E+02 -.622E+03 -.294E+00 0.282E+00 -.311E+02 0.853E-02 -.904E-02 -.877E-02 -.272E+01 -.151E+02 0.174E+03 -.143E+02 0.581E+00 -.205E+03 0.170E+02 0.145E+02 0.304E+02 -.486E-02 -.318E-02 -.354E-02 0.171E+02 0.163E+02 0.653E+03 -.169E+02 -.166E+02 -.622E+03 -.294E+00 0.282E+00 -.311E+02 0.853E-02 -.904E-02 -.877E-02 -.245E+02 0.675E+02 0.127E+03 0.505E+02 -.956E+02 -.109E+03 -.261E+02 0.281E+02 -.173E+02 -.391E-02 0.136E-02 -.149E-01 0.556E+02 -.474E+02 0.785E+03 -.825E+02 0.587E+02 -.779E+03 0.269E+02 -.113E+02 -.636E+01 0.154E-02 -.241E-03 -.323E-02 -.245E+02 0.675E+02 0.127E+03 0.505E+02 -.956E+02 -.109E+03 -.261E+02 0.281E+02 -.173E+02 -.391E-02 0.136E-02 -.149E-01 0.556E+02 -.474E+02 0.785E+03 -.825E+02 0.587E+02 -.779E+03 0.269E+02 -.113E+02 -.636E+01 0.154E-02 -.241E-03 -.323E-02 0.558E+02 -.261E+02 0.180E+03 -.792E+02 0.385E+02 -.152E+03 0.235E+02 -.124E+02 -.282E+02 -.423E-02 -.200E-02 -.110E-01 -.520E+02 -.188E+02 0.491E+03 0.397E+02 0.600E+01 -.462E+03 0.123E+02 0.128E+02 -.288E+02 0.230E-02 0.416E-02 -.818E-02 0.558E+02 -.261E+02 0.180E+03 -.792E+02 0.385E+02 -.152E+03 0.235E+02 -.124E+02 -.282E+02 -.423E-02 -.200E-02 -.110E-01 -.520E+02 -.188E+02 0.491E+03 0.397E+02 0.600E+01 -.462E+03 0.123E+02 0.128E+02 -.288E+02 0.230E-02 0.416E-02 -.818E-02 -.330E+01 -.231E+01 -.813E+03 -.140E+02 0.468E+01 0.842E+03 0.174E+02 -.233E+01 -.281E+02 0.841E-03 -.106E-02 0.446E-02 0.474E+02 -.584E+01 -.110E+04 -.668E+02 0.209E+02 0.113E+04 0.194E+02 -.151E+02 -.311E+02 -.399E-02 -.117E-02 0.941E-02 -.330E+01 -.231E+01 -.813E+03 -.140E+02 0.468E+01 0.842E+03 0.174E+02 -.233E+01 -.281E+02 0.841E-03 -.106E-02 0.446E-02 0.474E+02 -.584E+01 -.110E+04 -.668E+02 0.209E+02 0.113E+04 0.194E+02 -.151E+02 -.311E+02 -.399E-02 -.117E-02 0.941E-02 -.322E+01 -.234E+01 -.737E+03 0.213E+02 0.511E+01 0.764E+03 -.181E+02 -.278E+01 -.267E+02 -.428E-03 0.276E-02 0.458E-02 -.361E+02 0.780E+01 -.110E+04 0.551E+02 0.133E+02 0.112E+04 -.190E+02 -.211E+02 -.242E+02 0.822E-03 0.152E-02 0.373E-02 -.322E+01 -.234E+01 -.737E+03 0.213E+02 0.511E+01 0.764E+03 -.181E+02 -.278E+01 -.267E+02 -.428E-03 0.276E-02 0.458E-02 -.361E+02 0.780E+01 -.110E+04 0.551E+02 0.133E+02 0.112E+04 -.190E+02 -.211E+02 -.242E+02 0.822E-03 0.152E-02 0.373E-02 -.546E+02 -.534E+01 -.114E+04 0.937E+02 -.432E+01 0.113E+04 -.392E+02 0.966E+01 0.132E+02 0.257E-02 -.427E-02 0.117E-01 0.620E+01 -.947E+01 -.403E+03 -.478E+01 0.242E+02 0.429E+03 -.144E+01 -.148E+02 -.255E+02 -.103E-02 0.314E-02 -.539E-02 -.546E+02 -.534E+01 -.114E+04 0.937E+02 -.432E+01 0.113E+04 -.392E+02 0.966E+01 0.132E+02 0.257E-02 -.427E-02 0.117E-01 0.620E+01 -.947E+01 -.403E+03 -.478E+01 0.242E+02 0.429E+03 -.144E+01 -.148E+02 -.255E+02 -.103E-02 0.314E-02 -.539E-02 0.574E+01 -.667E+02 -.115E+02 -.721E+01 0.742E+02 0.150E+02 0.153E+01 -.752E+01 -.354E+01 -.908E-04 -.812E-04 -.125E-02 -.425E+01 0.236E+02 0.173E+03 0.648E+01 -.279E+02 -.177E+03 -.227E+01 0.430E+01 0.413E+01 0.877E-04 0.460E-04 -.538E-03 0.574E+01 -.667E+02 -.115E+02 -.721E+01 0.742E+02 0.150E+02 0.153E+01 -.752E+01 -.354E+01 -.908E-04 -.812E-04 -.125E-02 -.425E+01 0.236E+02 0.173E+03 0.648E+01 -.279E+02 -.177E+03 -.227E+01 0.430E+01 0.413E+01 0.877E-04 0.460E-04 -.538E-03 -.478E+02 0.211E+02 -.139E+02 0.539E+02 -.248E+02 0.177E+02 -.611E+01 0.377E+01 -.384E+01 -.312E-03 0.386E-05 -.129E-02 0.209E+02 -.116E+02 0.175E+03 -.245E+02 0.150E+02 -.180E+03 0.357E+01 -.343E+01 0.432E+01 0.352E-03 -.372E-03 -.826E-03 -.478E+02 0.211E+02 -.139E+02 0.539E+02 -.248E+02 0.177E+02 -.611E+01 0.377E+01 -.384E+01 -.312E-03 0.386E-05 -.129E-02 0.209E+02 -.116E+02 0.175E+03 -.245E+02 0.150E+02 -.180E+03 0.357E+01 -.343E+01 0.432E+01 0.352E-03 -.372E-03 -.826E-03 0.547E+02 0.259E+02 0.892E+02 -.603E+02 -.273E+02 -.947E+02 0.567E+01 0.158E+01 0.549E+01 0.191E-03 0.206E-03 -.147E-02 -.350E+02 -.210E+02 0.107E+03 0.414E+02 0.247E+02 -.106E+03 -.636E+01 -.368E+01 -.123E+01 -.287E-03 -.148E-03 -.103E-02 0.547E+02 0.259E+02 0.892E+02 -.603E+02 -.273E+02 -.947E+02 0.567E+01 0.158E+01 0.549E+01 0.191E-03 0.206E-03 -.147E-02 -.350E+02 -.210E+02 0.107E+03 0.414E+02 0.247E+02 -.106E+03 -.636E+01 -.368E+01 -.123E+01 -.287E-03 -.148E-03 -.103E-02 0.124E+02 -.624E+02 -.442E+01 -.138E+02 0.703E+02 0.674E+01 0.142E+01 -.786E+01 -.225E+01 -.216E-03 0.389E-04 -.182E-02 -.124E+02 0.316E+02 0.196E+03 0.135E+02 -.377E+02 -.200E+03 -.113E+01 0.611E+01 0.456E+01 0.547E-05 -.128E-03 -.713E-03 0.124E+02 -.624E+02 -.442E+01 -.138E+02 0.703E+02 0.674E+01 0.142E+01 -.786E+01 -.225E+01 -.216E-03 0.389E-04 -.182E-02 -.124E+02 0.316E+02 0.196E+03 0.135E+02 -.377E+02 -.200E+03 -.113E+01 0.611E+01 0.456E+01 0.547E-05 -.128E-03 -.713E-03 -.730E+02 -.124E+02 0.632E+02 0.808E+02 0.131E+02 -.652E+02 -.778E+01 -.686E+00 0.202E+01 -.117E-03 -.552E-04 -.172E-02 0.388E+01 -.651E+01 0.156E+03 -.741E+01 0.704E+01 -.160E+03 0.357E+01 -.515E+00 0.467E+01 -.623E-04 0.232E-03 -.125E-02 -.730E+02 -.124E+02 0.632E+02 0.808E+02 0.131E+02 -.652E+02 -.778E+01 -.686E+00 0.202E+01 -.117E-03 -.552E-04 -.172E-02 0.388E+01 -.651E+01 0.156E+03 -.741E+01 0.704E+01 -.160E+03 0.357E+01 -.515E+00 0.467E+01 -.623E-04 0.232E-03 -.125E-02 0.270E+02 0.275E+02 0.799E+02 -.290E+02 -.318E+02 -.837E+02 0.201E+01 0.426E+01 0.380E+01 -.114E-03 0.268E-03 -.125E-02 -.589E+02 -.329E+02 0.115E+03 0.656E+02 0.366E+02 -.117E+03 -.675E+01 -.375E+01 0.201E+01 -.592E-04 -.494E-04 -.126E-02 0.270E+02 0.275E+02 0.799E+02 -.290E+02 -.318E+02 -.837E+02 0.201E+01 0.426E+01 0.380E+01 -.114E-03 0.268E-03 -.125E-02 -.589E+02 -.329E+02 0.115E+03 0.656E+02 0.366E+02 -.117E+03 -.675E+01 -.375E+01 0.201E+01 -.592E-04 -.494E-04 -.126E-02 0.369E+00 -.202E+02 -.506E+02 -.132E+01 0.246E+02 0.451E+02 0.957E+00 -.429E+01 0.551E+01 0.408E-05 0.128E-03 -.401E-04 0.223E+02 0.592E+02 -.136E+03 -.230E+02 -.660E+02 0.133E+03 0.711E+00 0.684E+01 0.332E+01 -.140E-03 -.298E-03 0.950E-03 0.369E+00 -.202E+02 -.506E+02 -.132E+01 0.246E+02 0.451E+02 0.957E+00 -.429E+01 0.551E+01 0.408E-05 0.128E-03 -.401E-04 0.223E+02 0.592E+02 -.136E+03 -.230E+02 -.660E+02 0.133E+03 0.711E+00 0.684E+01 0.332E+01 -.140E-03 -.298E-03 0.950E-03 -.480E+02 0.157E+02 -.113E+03 0.540E+02 -.198E+02 0.112E+03 -.603E+01 0.415E+01 0.140E+01 -.238E-05 0.269E-04 0.435E-03 -.466E+02 -.201E+02 -.149E+03 0.528E+02 0.225E+02 0.146E+03 -.618E+01 -.241E+01 0.309E+01 0.166E-03 0.914E-04 0.869E-03 -.480E+02 0.157E+02 -.113E+03 0.540E+02 -.198E+02 0.112E+03 -.603E+01 0.415E+01 0.140E+01 -.238E-05 0.269E-04 0.435E-03 -.466E+02 -.201E+02 -.149E+03 0.528E+02 0.225E+02 0.146E+03 -.618E+01 -.241E+01 0.309E+01 0.166E-03 0.914E-04 0.869E-03 0.497E+02 0.150E+02 -.103E+03 -.561E+02 -.192E+02 0.102E+03 0.635E+01 0.415E+01 0.129E+01 -.195E-04 0.383E-04 0.365E-03 0.469E+02 -.129E+02 -.146E+03 -.530E+02 0.147E+02 0.142E+03 0.614E+01 -.178E+01 0.346E+01 0.414E-03 -.544E-04 0.101E-02 0.497E+02 0.150E+02 -.103E+03 -.561E+02 -.192E+02 0.102E+03 0.635E+01 0.415E+01 0.129E+01 -.195E-04 0.383E-04 0.365E-03 0.469E+02 -.129E+02 -.146E+03 -.530E+02 0.147E+02 0.142E+03 0.614E+01 -.178E+01 0.346E+01 0.414E-03 -.544E-04 0.101E-02 -.345E+01 -.155E+02 -.369E+02 0.470E+01 0.195E+02 0.313E+02 -.125E+01 -.394E+01 0.557E+01 -.147E-04 0.245E-04 0.361E-04 -.159E+02 0.696E+02 -.168E+03 0.163E+02 -.773E+02 0.167E+03 -.436E+00 0.776E+01 0.120E+01 0.409E-04 0.202E-03 0.116E-02 -.345E+01 -.155E+02 -.369E+02 0.470E+01 0.195E+02 0.313E+02 -.125E+01 -.394E+01 0.557E+01 -.147E-04 0.245E-04 0.361E-04 -.159E+02 0.696E+02 -.168E+03 0.163E+02 -.773E+02 0.167E+03 -.436E+00 0.776E+01 0.120E+01 0.409E-04 0.202E-03 0.116E-02 0.303E+02 -.712E+02 -.188E+03 -.337E+02 0.784E+02 0.187E+03 0.342E+01 -.742E+01 0.711E+00 0.106E-03 -.897E-04 0.186E-02 0.398E+02 0.134E+02 -.330E+01 -.464E+02 -.152E+02 -.778E+00 0.667E+01 0.179E+01 0.405E+01 0.971E-04 0.931E-04 -.650E-03 0.303E+02 -.712E+02 -.188E+03 -.337E+02 0.784E+02 0.187E+03 0.342E+01 -.742E+01 0.711E+00 0.106E-03 -.897E-04 0.186E-02 0.398E+02 0.134E+02 -.330E+01 -.464E+02 -.152E+02 -.778E+00 0.667E+01 0.179E+01 0.405E+01 0.971E-04 0.931E-04 -.650E-03 0.480E+02 0.423E+02 -.240E+03 -.527E+02 -.469E+02 0.245E+03 0.480E+01 0.470E+01 -.497E+01 0.178E-03 -.565E-04 0.190E-02 -.331E+02 0.174E+02 -.690E+01 0.393E+02 -.197E+02 0.283E+01 -.632E+01 0.234E+01 0.402E+01 -.115E-03 0.126E-03 -.820E-03 0.480E+02 0.423E+02 -.240E+03 -.527E+02 -.469E+02 0.245E+03 0.480E+01 0.470E+01 -.497E+01 0.178E-03 -.565E-04 0.190E-02 -.331E+02 0.174E+02 -.690E+01 0.393E+02 -.197E+02 0.283E+01 -.632E+01 0.234E+01 0.402E+01 -.115E-03 0.126E-03 -.820E-03 ----------------------------------------------------------------------------------------------- -.203E+02 0.122E+02 0.189E+03 -.107E-12 0.455E-12 -.125E-11 0.203E+02 -.122E+02 -.189E+03 -.773E-02 -.235E-02 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02575 -0.18256 15.15506 -0.052849 0.029003 0.032345 3.57949 4.76774 15.15506 -0.052849 0.029003 0.032345 6.72495 9.18902 21.21102 0.012022 0.030952 -0.017892 3.11971 4.23872 21.21102 0.012022 0.030952 -0.017892 3.15899 8.19007 19.01256 0.022733 -0.148759 0.125937 4.14952 1.31376 12.87053 0.082439 0.034322 -0.113834 6.76423 3.23977 19.01256 0.022733 -0.148759 0.125937 0.54428 6.26406 12.87053 0.082439 0.034322 -0.113834 0.79177 2.42085 18.91236 -0.011885 -0.012355 -0.046559 6.63544 6.98444 12.25965 -0.016738 0.081059 0.000447 4.39700 7.37115 18.91236 -0.011885 -0.012355 -0.046559 3.03020 2.03414 12.25965 -0.016738 0.081059 0.000447 3.09361 8.66799 20.51391 -0.017201 -0.005961 0.004191 4.43390 0.02689 12.23402 0.027454 -0.061659 -0.028185 6.69885 3.71770 20.51391 -0.017201 -0.005961 0.004191 0.82866 4.97718 12.23402 0.027454 -0.061659 -0.028185 3.19964 9.39120 18.21217 -0.047634 0.116589 -0.091832 3.77416 1.00539 14.34653 -0.045457 -0.004139 0.157814 6.80487 4.44091 18.21217 -0.047634 0.116589 -0.091832 0.16892 5.95569 14.34653 -0.045457 -0.004139 0.157814 1.97829 7.33018 18.76669 0.044712 0.046334 -0.009648 5.37232 2.18749 12.91511 -0.010402 0.038766 -0.019857 5.58352 2.37988 18.76669 0.044712 0.046334 -0.009648 1.76708 7.13778 12.91511 -0.010402 0.038766 -0.019857 1.21455 0.58755 16.67006 0.001539 -0.021534 0.055713 5.79466 8.65886 14.04095 0.018379 -0.112834 -0.089929 4.81978 5.53784 16.67006 0.001539 -0.021534 0.055713 2.18942 3.70857 14.04095 0.018379 -0.112834 -0.089929 1.87914 4.96232 16.45337 -0.017388 -0.078119 -0.078078 5.07796 4.66634 13.86554 -0.030757 -0.025036 0.023456 5.48438 0.01203 16.45337 -0.017388 -0.078119 -0.078078 1.47272 9.61664 13.86554 -0.030757 -0.025036 0.023456 0.68265 7.84186 15.99966 0.020385 -0.019801 -0.025715 6.96924 1.93571 14.85097 0.041629 -0.015353 0.023548 4.28788 2.89157 15.99966 0.020385 -0.019801 -0.025715 3.36400 6.88600 14.85097 0.041629 -0.015353 0.023548 1.10919 0.58379 20.78270 0.035673 0.016422 0.010265 0.98989 7.81259 21.93638 0.020605 -0.020944 -0.019020 4.71442 5.53409 20.78270 0.035673 0.016422 0.010265 4.59513 2.86229 21.93638 0.020605 -0.020944 -0.019020 1.54564 5.51388 20.54788 -0.004785 -0.015487 0.126925 1.61696 3.00771 21.97458 -0.043036 0.007281 0.003837 5.15088 0.56359 20.54788 -0.004785 -0.015487 0.126925 5.22219 7.95801 21.97458 -0.043036 0.007281 0.003837 2.88952 5.34528 23.05595 -0.098435 0.008883 0.032976 3.21421 3.43118 19.37150 -0.012567 0.000009 -0.001473 6.49475 0.39498 23.05595 -0.098435 0.008883 0.032976 6.81945 8.38148 19.37150 -0.012567 0.000009 -0.001473 1.05611 1.44685 17.09307 0.033267 0.018114 -0.012747 6.16952 7.97168 13.37956 -0.029662 0.047426 0.072309 4.66135 6.39715 17.09307 0.033267 0.018114 -0.012747 2.56429 3.02138 13.37956 -0.029662 0.047426 0.072309 1.94776 0.15103 17.15060 -0.025156 0.040931 -0.009218 5.24714 9.20002 13.37338 -0.033579 -0.037923 -0.027306 5.55300 5.10133 17.15060 -0.025156 0.040931 -0.009218 1.64191 4.24972 13.37338 -0.033579 -0.037923 -0.027306 1.17490 4.78638 15.78394 0.032788 0.115810 -0.010185 5.93704 5.14412 14.02178 0.023541 0.023429 0.016776 4.78014 9.73668 15.78394 0.032788 0.115810 -0.010185 2.33181 0.19382 14.02178 0.023541 0.023429 0.016776 1.70223 5.88908 16.70611 -0.005734 0.056270 0.039389 5.24072 3.87572 13.28854 -0.052696 -0.038035 0.005684 5.30746 0.93879 16.70611 -0.005734 0.056270 0.039389 1.63549 8.82601 13.28854 -0.052696 -0.038035 0.005684 1.62961 7.92001 15.74824 0.008389 -0.047580 -0.011486 6.34541 2.03139 14.03000 0.028094 0.012486 -0.033387 5.23484 2.96972 15.74824 0.008389 -0.047580 -0.011486 2.74017 6.98169 14.03000 0.028094 0.012486 -0.033387 0.37049 7.11251 15.33487 -0.002945 -0.008612 0.002477 0.59018 2.39882 14.59148 -0.029749 -0.032974 -0.017702 3.97572 2.16221 15.33487 -0.002945 -0.008612 0.002477 4.19541 7.34912 14.59148 -0.029749 -0.032974 -0.017702 0.98013 1.19511 19.98942 -0.004978 0.009380 -0.052872 0.90416 6.92634 21.49301 0.014146 0.022120 0.014692 4.58537 6.14540 19.98942 -0.004978 0.009380 -0.052872 4.50939 1.97604 21.49301 0.014146 0.022120 0.014692 1.91345 0.02843 20.58214 -0.017672 0.008156 -0.035511 1.83218 8.13349 21.49845 0.001543 -0.010006 0.022620 5.51869 4.97873 20.58214 -0.017672 0.008156 -0.035511 5.43741 3.18319 21.49845 0.001543 -0.010006 0.022620 0.73054 4.97951 20.36922 0.001227 -0.003797 -0.016338 0.77323 3.24220 21.48538 0.039834 0.018072 0.066103 4.33578 0.02922 20.36922 0.001227 -0.003797 -0.016338 4.37846 8.19249 21.48538 0.039834 0.018072 0.066103 1.71892 6.09011 19.73492 0.003143 0.021167 -0.055032 1.66798 2.03406 21.81051 -0.011910 0.030400 -0.009345 5.32416 1.13981 19.73492 0.003143 0.021167 -0.055032 5.27321 6.98435 21.81051 -0.011910 0.030400 -0.009345 2.45875 6.22322 22.97909 0.052071 -0.166063 0.010445 2.39878 3.20364 18.86761 0.030352 0.005707 0.002019 6.06399 1.27293 22.97909 0.052071 -0.166063 0.010445 6.00401 8.15393 18.86761 0.030352 0.005707 0.002019 -1.29661 -0.13255 23.63613 0.067748 0.042294 0.003038 0.40249 8.08007 18.86388 -0.040496 0.005589 -0.019855 2.30863 4.81775 23.63613 0.067748 0.042294 0.003038 4.00772 3.12977 18.86388 -0.040496 0.005589 -0.019855 ----------------------------------------------------------------------------------- total drift: -0.001440 0.001213 0.002763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0930949899 eV energy without entropy= -505.0930949899 energy(sigma->0) = -505.09309499 d Force = 0.6001876E-02[ 0.526E-02, 0.674E-02] d Energy = 0.6072201E-02-0.703E-04 d Force = 0.2827045E+01[ 0.285E+01, 0.281E+01] d Ewald = 0.2827060E+01-0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006072 1 .order -0.006002 -0.006745 -0.005259 (g-gl).g = 0.496E-01 g.g = 0.501E-01 gl.gl = 0.337E-01 g(Force) = 0.501E-01 g(Stress)= 0.000E+00 ortho = 0.987E-03 gamma = 1.47133 trial = 0.13092 opt step = 0.38378 (harmonic = 0.59430) maximal distance =0.02189308 next E = -505.098681 (d E = -0.01166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4058402E-02 (-0.6193416E+00) number of electron 319.9999978 magnetization augmentation part 24.2949890 magnetization free energy = -0.499632449424E+03 energy without entropy= -0.499632449424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1146813E-01 (-0.1240361E-01) number of electron 319.9999978 magnetization augmentation part 24.2987283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.499643917559E+03 energy without entropy= -0.499643917559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6511079E-03 (-0.2318628E-03) number of electron 319.9999978 magnetization augmentation part 24.2967110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0105 2.0141 free energy = -0.499643266451E+03 energy without entropy= -0.499643266451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1423506E-03 (-0.1898299E-03) number of electron 319.9999978 magnetization augmentation part 24.2957776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.2174 0.9739 0.9739 free energy = -0.499643124100E+03 energy without entropy= -0.499643124100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9031486E-05 (-0.3976958E-04) number of electron 319.9999978 magnetization augmentation part 24.2960928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.5144 1.0769 1.0769 0.8151 free energy = -0.499643115069E+03 energy without entropy= -0.499643115069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 498( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7547689E-05 (-0.6044612E-05) number of electron 319.9999978 magnetization augmentation part 24.2960928 magnetization free energy = -0.499643122616E+03 energy without entropy= -0.499643122616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6126 2 -41.6126 3 -44.6357 4 -44.6357 5-100.0520 6 -96.5157 7-100.0520 8 -96.5157 9 -79.7959 10 -76.0218 11 -79.7959 12 -76.0218 13 -80.1595 14 -76.0151 15 -80.1595 16 -76.0151 17 -79.3895 18 -76.5088 19 -79.3895 20 -76.5088 21 -79.7722 22 -76.3417 23 -79.7722 24 -76.3417 25 -78.5287 26 -76.8674 27 -78.5287 28 -76.8674 29 -78.3600 30 -76.9137 31 -78.3600 32 -76.9137 33 -77.6717 34 -77.4018 35 -77.6717 36 -77.4018 37 -80.7282 38 -80.6808 39 -80.7282 40 -80.6808 41 -80.6840 42 -80.6085 43 -80.6840 44 -80.6085 45 -81.3442 46 -79.8617 47 -81.3442 48 -79.8617 49 -42.5102 50 -39.7524 51 -42.5102 52 -39.7524 53 -42.2427 54 -39.7978 55 -42.2427 56 -39.7978 57 -41.7765 58 -40.2455 59 -41.7765 60 -40.2455 61 -42.1917 62 -40.2516 63 -42.1917 64 -40.2516 65 -41.6321 66 -39.9720 67 -41.6321 68 -39.9720 69 -40.2961 70 -41.0680 71 -40.2961 72 -41.0680 73 -43.6761 74 -44.1693 75 -43.6761 76 -44.1693 77 -44.0892 78 -44.0325 79 -44.0892 80 -44.0325 81 -44.1799 82 -43.9106 83 -44.1799 84 -43.9106 85 -43.5129 86 -44.1566 87 -43.5129 88 -44.1566 89 -45.0668 90 -43.2719 91 -45.0668 92 -43.2719 93 -45.1507 94 -43.1828 95 -45.1507 96 -43.1828 E-fermi : -2.1858 XC(G=0): -4.2118 alpha+bet : -3.1374 Fermi energy: -2.1858464618 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5205 2.00000 2 -28.5019 2.00000 3 -26.0663 2.00000 4 -26.0422 2.00000 5 -25.6709 2.00000 6 -25.5902 2.00000 7 -25.4915 2.00000 8 -25.4227 2.00000 9 -25.4171 2.00000 10 -25.1765 2.00000 11 -25.0672 2.00000 12 -25.0168 2.00000 13 -24.9987 2.00000 14 -24.9736 2.00000 15 -24.5905 2.00000 16 -24.5762 2.00000 17 -24.3886 2.00000 18 -24.3609 2.00000 19 -24.3143 2.00000 20 -24.2961 2.00000 21 -24.0988 2.00000 22 -24.0114 2.00000 23 -23.2785 2.00000 24 -23.2521 2.00000 25 -23.0896 2.00000 26 -23.0889 2.00000 27 -22.3673 2.00000 28 -22.3527 2.00000 29 -21.9761 2.00000 30 -21.9738 2.00000 31 -21.6818 2.00000 32 -21.6224 2.00000 33 -21.5335 2.00000 34 -21.4510 2.00000 35 -20.9195 2.00000 36 -20.7540 2.00000 37 -20.7221 2.00000 38 -20.6150 2.00000 39 -20.5834 2.00000 40 -20.5283 2.00000 41 -14.7949 2.00000 42 -14.4359 2.00000 43 -13.9107 2.00000 44 -13.8127 2.00000 45 -13.7585 2.00000 46 -13.7244 2.00000 47 -13.4922 2.00000 48 -13.1646 2.00000 49 -12.9033 2.00000 50 -12.8188 2.00000 51 -12.8095 2.00000 52 -12.7606 2.00000 53 -12.5878 2.00000 54 -12.5644 2.00000 55 -11.9447 2.00000 56 -11.8456 2.00000 57 -11.7301 2.00000 58 -11.6683 2.00000 59 -11.6570 2.00000 60 -11.2298 2.00000 61 -11.1641 2.00000 62 -11.0898 2.00000 63 -11.0739 2.00000 64 -11.0293 2.00000 65 -10.8602 2.00000 66 -10.7568 2.00000 67 -10.6914 2.00000 68 -10.6381 2.00000 69 -10.5138 2.00000 70 -10.5114 2.00000 71 -10.3461 2.00000 72 -10.2900 2.00000 73 -10.2709 2.00000 74 -10.2003 2.00000 75 -10.1804 2.00000 76 -9.9661 2.00000 77 -9.9271 2.00000 78 -9.8792 2.00000 79 -9.8125 2.00000 80 -9.7255 2.00000 81 -9.7041 2.00000 82 -9.6229 2.00000 83 -9.5496 2.00000 84 -9.4568 2.00000 85 -9.0604 2.00000 86 -9.0382 2.00000 87 -8.8008 2.00000 88 -8.6268 2.00000 89 -8.5377 2.00000 90 -8.5317 2.00000 91 -8.4857 2.00000 92 -8.4053 2.00000 93 -8.3969 2.00000 94 -8.3462 2.00000 95 -8.2908 2.00000 96 -8.2455 2.00000 97 -8.1868 2.00000 98 -8.1015 2.00000 99 -7.9913 2.00000 100 -7.9552 2.00000 101 -7.9437 2.00000 102 -7.9050 2.00000 103 -7.8920 2.00000 104 -7.8255 2.00000 105 -7.8034 2.00000 106 -7.7921 2.00000 107 -7.7281 2.00000 108 -7.7178 2.00000 109 -7.7033 2.00000 110 -7.6508 2.00000 111 -7.5144 2.00000 112 -7.5119 2.00000 113 -7.4883 2.00000 114 -7.4294 2.00000 115 -7.4291 2.00000 116 -7.2619 2.00000 117 -7.1127 2.00000 118 -6.9869 2.00000 119 -6.9648 2.00000 120 -6.7818 2.00000 121 -6.7536 2.00000 122 -6.7153 2.00000 123 -6.6797 2.00000 124 -6.6055 2.00000 125 -6.4868 2.00000 126 -6.3888 2.00000 127 -6.2588 2.00000 128 -6.2563 2.00000 129 -6.2088 2.00000 130 -6.1620 2.00000 131 -6.0281 2.00000 132 -5.9735 2.00000 133 -5.4220 2.00000 134 -5.3894 2.00000 135 -5.3167 2.00000 136 -5.2972 2.00000 137 -5.1989 2.00000 138 -5.1604 2.00000 139 -5.0524 2.00000 140 -4.8315 2.00000 141 -4.7401 2.00000 142 -4.7147 2.00000 143 -4.5835 2.00000 144 -4.5567 2.00000 145 -4.4169 2.00000 146 -4.3654 2.00000 147 -4.2638 2.00000 148 -4.2576 2.00000 149 -4.2242 2.00000 150 -4.1398 2.00000 151 -4.1057 2.00000 152 -4.0785 2.00000 153 -3.7891 2.00000 154 -3.6966 2.00000 155 -2.7813 2.00000 156 -2.7691 2.00000 157 -2.7030 2.00000 158 -2.6088 2.00000 159 -2.4354 2.00000 160 -2.4304 2.00000 161 -1.2632 0.00000 162 0.0883 0.00000 163 0.2348 0.00000 164 0.6689 0.00000 165 1.2059 0.00000 166 1.4422 0.00000 167 1.9217 0.00000 168 1.9758 0.00000 169 2.0512 0.00000 170 2.1560 0.00000 171 2.2074 0.00000 172 2.3559 0.00000 173 2.5188 0.00000 174 2.5502 0.00000 175 2.6961 0.00000 176 2.8478 0.00000 177 2.9403 0.00000 178 2.9730 0.00000 179 3.0533 0.00000 180 3.1332 0.00000 181 3.1341 0.00000 182 3.2609 0.00000 183 3.3433 0.00000 184 3.4449 0.00000 185 3.4478 0.00000 186 3.6589 0.00000 187 3.6751 0.00000 188 3.7665 0.00000 189 3.8488 0.00000 190 3.9008 0.00000 191 3.9645 0.00000 192 4.0636 0.00000 193 4.1272 0.00000 194 4.1705 0.00000 195 4.2157 0.00000 196 4.2955 0.00000 197 4.3386 0.00000 198 4.4902 0.00000 199 4.4982 0.00000 200 4.6345 0.00000 201 4.8747 0.00000 202 4.9723 0.00000 203 5.0896 0.00000 204 5.1244 0.00000 205 5.1563 0.00000 206 5.2426 0.00000 207 5.2520 0.00000 208 5.3277 0.00000 209 5.3868 0.00000 210 5.4269 0.00000 211 5.4480 0.00000 212 5.5201 0.00000 213 5.5538 0.00000 214 5.5616 0.00000 215 5.6359 0.00000 216 5.6490 0.00000 217 5.7264 0.00000 218 5.7648 0.00000 219 5.7782 0.00000 220 5.8298 0.00000 221 5.8338 0.00000 222 5.9239 0.00000 223 6.0205 0.00000 224 6.0943 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5138 2.00000 2 -28.5044 2.00000 3 -26.0588 2.00000 4 -26.0467 2.00000 5 -25.6588 2.00000 6 -25.6217 2.00000 7 -25.4689 2.00000 8 -25.4334 2.00000 9 -25.3702 2.00000 10 -25.2492 2.00000 11 -25.0599 2.00000 12 -25.0354 2.00000 13 -24.9918 2.00000 14 -24.9792 2.00000 15 -24.6438 2.00000 16 -24.6292 2.00000 17 -24.4242 2.00000 18 -24.4077 2.00000 19 -24.1968 2.00000 20 -24.1770 2.00000 21 -24.0811 2.00000 22 -24.0187 2.00000 23 -23.2725 2.00000 24 -23.2592 2.00000 25 -23.0899 2.00000 26 -23.0895 2.00000 27 -22.3615 2.00000 28 -22.3544 2.00000 29 -22.0000 2.00000 30 -21.9971 2.00000 31 -21.6613 2.00000 32 -21.5806 2.00000 33 -21.5459 2.00000 34 -21.4693 2.00000 35 -20.8557 2.00000 36 -20.7739 2.00000 37 -20.7064 2.00000 38 -20.6497 2.00000 39 -20.5752 2.00000 40 -20.5508 2.00000 41 -14.7685 2.00000 42 -14.6051 2.00000 43 -13.9026 2.00000 44 -13.8440 2.00000 45 -13.7649 2.00000 46 -13.7440 2.00000 47 -13.3622 2.00000 48 -13.2272 2.00000 49 -13.0713 2.00000 50 -13.0573 2.00000 51 -12.7770 2.00000 52 -12.7539 2.00000 53 -12.5161 2.00000 54 -12.4576 2.00000 55 -11.8880 2.00000 56 -11.8822 2.00000 57 -11.5706 2.00000 58 -11.5348 2.00000 59 -11.5219 2.00000 60 -11.2547 2.00000 61 -11.1594 2.00000 62 -11.1084 2.00000 63 -11.0965 2.00000 64 -11.0536 2.00000 65 -10.8396 2.00000 66 -10.7398 2.00000 67 -10.6735 2.00000 68 -10.6635 2.00000 69 -10.4597 2.00000 70 -10.4589 2.00000 71 -10.2604 2.00000 72 -10.2431 2.00000 73 -10.2303 2.00000 74 -10.1983 2.00000 75 -10.1072 2.00000 76 -10.0462 2.00000 77 -9.9752 2.00000 78 -9.8881 2.00000 79 -9.8465 2.00000 80 -9.7788 2.00000 81 -9.6673 2.00000 82 -9.5706 2.00000 83 -9.5098 2.00000 84 -9.4934 2.00000 85 -9.0984 2.00000 86 -9.0983 2.00000 87 -8.7680 2.00000 88 -8.6623 2.00000 89 -8.5938 2.00000 90 -8.5459 2.00000 91 -8.4859 2.00000 92 -8.3662 2.00000 93 -8.3014 2.00000 94 -8.2725 2.00000 95 -8.2570 2.00000 96 -8.1956 2.00000 97 -8.1436 2.00000 98 -8.1351 2.00000 99 -8.0724 2.00000 100 -8.0110 2.00000 101 -7.9862 2.00000 102 -7.9502 2.00000 103 -7.9480 2.00000 104 -7.9184 2.00000 105 -7.8338 2.00000 106 -7.7568 2.00000 107 -7.7492 2.00000 108 -7.6763 2.00000 109 -7.6419 2.00000 110 -7.6060 2.00000 111 -7.5567 2.00000 112 -7.5433 2.00000 113 -7.5178 2.00000 114 -7.5072 2.00000 115 -7.4146 2.00000 116 -7.4135 2.00000 117 -7.0635 2.00000 118 -7.0448 2.00000 119 -6.8710 2.00000 120 -6.8018 2.00000 121 -6.7054 2.00000 122 -6.6881 2.00000 123 -6.6423 2.00000 124 -6.5879 2.00000 125 -6.4795 2.00000 126 -6.3932 2.00000 127 -6.3275 2.00000 128 -6.3194 2.00000 129 -6.1898 2.00000 130 -6.1621 2.00000 131 -6.0822 2.00000 132 -6.0596 2.00000 133 -5.4414 2.00000 134 -5.4125 2.00000 135 -5.3302 2.00000 136 -5.2322 2.00000 137 -5.2033 2.00000 138 -5.1528 2.00000 139 -4.9614 2.00000 140 -4.8596 2.00000 141 -4.7534 2.00000 142 -4.7472 2.00000 143 -4.6053 2.00000 144 -4.6042 2.00000 145 -4.4420 2.00000 146 -4.4202 2.00000 147 -4.2833 2.00000 148 -4.2759 2.00000 149 -4.2032 2.00000 150 -4.1469 2.00000 151 -4.0466 2.00000 152 -4.0411 2.00000 153 -3.7577 2.00000 154 -3.7089 2.00000 155 -2.7734 2.00000 156 -2.7697 2.00000 157 -2.6781 2.00000 158 -2.6308 2.00000 159 -2.4398 2.00000 160 -2.4360 2.00000 161 -0.8755 0.00000 162 -0.0730 0.00000 163 0.5766 0.00000 164 0.7457 0.00000 165 0.9649 0.00000 166 1.4776 0.00000 167 1.6497 0.00000 168 1.7929 0.00000 169 1.9322 0.00000 170 2.1749 0.00000 171 2.2943 0.00000 172 2.4518 0.00000 173 2.5726 0.00000 174 2.6064 0.00000 175 2.6428 0.00000 176 2.7651 0.00000 177 2.9188 0.00000 178 3.0150 0.00000 179 3.1063 0.00000 180 3.1993 0.00000 181 3.2021 0.00000 182 3.2603 0.00000 183 3.4216 0.00000 184 3.4341 0.00000 185 3.4983 0.00000 186 3.6063 0.00000 187 3.6206 0.00000 188 3.6562 0.00000 189 3.7843 0.00000 190 3.9202 0.00000 191 4.0806 0.00000 192 4.0893 0.00000 193 4.2637 0.00000 194 4.2697 0.00000 195 4.3632 0.00000 196 4.4489 0.00000 197 4.4677 0.00000 198 4.5235 0.00000 199 4.6237 0.00000 200 4.6693 0.00000 201 4.7225 0.00000 202 4.8579 0.00000 203 4.9541 0.00000 204 5.0228 0.00000 205 5.0808 0.00000 206 5.1633 0.00000 207 5.2149 0.00000 208 5.2489 0.00000 209 5.2887 0.00000 210 5.3153 0.00000 211 5.3514 0.00000 212 5.3962 0.00000 213 5.5950 0.00000 214 5.6346 0.00000 215 5.6815 0.00000 216 5.6872 0.00000 217 5.7521 0.00000 218 5.8140 0.00000 219 5.8343 0.00000 220 5.8694 0.00000 221 5.9000 0.00000 222 5.9392 0.00000 223 5.9846 0.00000 224 6.0842 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.5112 2.00000 2 -28.5112 2.00000 3 -26.0535 2.00000 4 -26.0535 2.00000 5 -25.6292 2.00000 6 -25.6292 2.00000 7 -25.5134 2.00000 8 -25.5134 2.00000 9 -25.2127 2.00000 10 -25.2127 2.00000 11 -25.0775 2.00000 12 -25.0775 2.00000 13 -24.9862 2.00000 14 -24.9862 2.00000 15 -24.5808 2.00000 16 -24.5808 2.00000 17 -24.3740 2.00000 18 -24.3740 2.00000 19 -24.3052 2.00000 20 -24.3052 2.00000 21 -24.0525 2.00000 22 -24.0525 2.00000 23 -23.2656 2.00000 24 -23.2656 2.00000 25 -23.0896 2.00000 26 -23.0896 2.00000 27 -22.3596 2.00000 28 -22.3596 2.00000 29 -21.9749 2.00000 30 -21.9749 2.00000 31 -21.6040 2.00000 32 -21.6040 2.00000 33 -21.5576 2.00000 34 -21.5576 2.00000 35 -20.8160 2.00000 36 -20.8160 2.00000 37 -20.6701 2.00000 38 -20.6701 2.00000 39 -20.5580 2.00000 40 -20.5580 2.00000 41 -14.6623 2.00000 42 -14.6623 2.00000 43 -13.8196 2.00000 44 -13.8196 2.00000 45 -13.6300 2.00000 46 -13.6300 2.00000 47 -13.4502 2.00000 48 -13.4502 2.00000 49 -12.8735 2.00000 50 -12.8735 2.00000 51 -12.7552 2.00000 52 -12.7552 2.00000 53 -12.6254 2.00000 54 -12.6254 2.00000 55 -11.8396 2.00000 56 -11.8396 2.00000 57 -11.7076 2.00000 58 -11.7076 2.00000 59 -11.4255 2.00000 60 -11.4255 2.00000 61 -11.1365 2.00000 62 -11.1365 2.00000 63 -11.0769 2.00000 64 -11.0769 2.00000 65 -10.8120 2.00000 66 -10.8120 2.00000 67 -10.7039 2.00000 68 -10.7039 2.00000 69 -10.4857 2.00000 70 -10.4857 2.00000 71 -10.3019 2.00000 72 -10.3019 2.00000 73 -10.2472 2.00000 74 -10.2472 2.00000 75 -10.0699 2.00000 76 -10.0699 2.00000 77 -9.8568 2.00000 78 -9.8568 2.00000 79 -9.7755 2.00000 80 -9.7755 2.00000 81 -9.7028 2.00000 82 -9.7028 2.00000 83 -9.4227 2.00000 84 -9.4227 2.00000 85 -9.1797 2.00000 86 -9.1797 2.00000 87 -8.6755 2.00000 88 -8.6755 2.00000 89 -8.5156 2.00000 90 -8.5156 2.00000 91 -8.4016 2.00000 92 -8.4016 2.00000 93 -8.3557 2.00000 94 -8.3557 2.00000 95 -8.2150 2.00000 96 -8.2150 2.00000 97 -8.1011 2.00000 98 -8.1011 2.00000 99 -7.9774 2.00000 100 -7.9774 2.00000 101 -7.9724 2.00000 102 -7.9724 2.00000 103 -7.8898 2.00000 104 -7.8898 2.00000 105 -7.8056 2.00000 106 -7.8056 2.00000 107 -7.7246 2.00000 108 -7.7246 2.00000 109 -7.6693 2.00000 110 -7.6693 2.00000 111 -7.5296 2.00000 112 -7.5296 2.00000 113 -7.4983 2.00000 114 -7.4983 2.00000 115 -7.3962 2.00000 116 -7.3962 2.00000 117 -7.0959 2.00000 118 -7.0959 2.00000 119 -6.8903 2.00000 120 -6.8903 2.00000 121 -6.6741 2.00000 122 -6.6741 2.00000 123 -6.6085 2.00000 124 -6.6085 2.00000 125 -6.3778 2.00000 126 -6.3778 2.00000 127 -6.3000 2.00000 128 -6.3000 2.00000 129 -6.1894 2.00000 130 -6.1894 2.00000 131 -6.0071 2.00000 132 -6.0071 2.00000 133 -5.3820 2.00000 134 -5.3820 2.00000 135 -5.2952 2.00000 136 -5.2952 2.00000 137 -5.2024 2.00000 138 -5.2024 2.00000 139 -4.9502 2.00000 140 -4.9502 2.00000 141 -4.6868 2.00000 142 -4.6868 2.00000 143 -4.6014 2.00000 144 -4.6014 2.00000 145 -4.3834 2.00000 146 -4.3834 2.00000 147 -4.2812 2.00000 148 -4.2812 2.00000 149 -4.1699 2.00000 150 -4.1699 2.00000 151 -4.0991 2.00000 152 -4.0991 2.00000 153 -3.7444 2.00000 154 -3.7444 2.00000 155 -2.7712 2.00000 156 -2.7712 2.00000 157 -2.6565 2.00000 158 -2.6565 2.00000 159 -2.4387 2.00000 160 -2.4387 2.00000 161 -0.7944 0.00000 162 -0.7944 0.00000 163 0.6394 0.00000 164 0.6394 0.00000 165 1.5320 0.00000 166 1.5320 0.00000 167 1.7104 0.00000 168 1.7104 0.00000 169 2.0667 0.00000 170 2.0667 0.00000 171 2.3956 0.00000 172 2.3956 0.00000 173 2.6659 0.00000 174 2.6659 0.00000 175 2.6916 0.00000 176 2.6916 0.00000 177 2.9636 0.00000 178 2.9636 0.00000 179 3.0906 0.00000 180 3.0906 0.00000 181 3.1770 0.00000 182 3.1770 0.00000 183 3.3338 0.00000 184 3.3338 0.00000 185 3.5240 0.00000 186 3.5240 0.00000 187 3.6489 0.00000 188 3.6489 0.00000 189 3.8397 0.00000 190 3.8397 0.00000 191 4.0065 0.00000 192 4.0065 0.00000 193 4.3167 0.00000 194 4.3167 0.00000 195 4.4109 0.00000 196 4.4109 0.00000 197 4.5216 0.00000 198 4.5216 0.00000 199 4.6289 0.00000 200 4.6289 0.00000 201 4.8244 0.00000 202 4.8244 0.00000 203 4.9580 0.00000 204 4.9580 0.00000 205 5.0474 0.00000 206 5.0474 0.00000 207 5.2210 0.00000 208 5.2210 0.00000 209 5.3353 0.00000 210 5.3353 0.00000 211 5.4475 0.00000 212 5.4475 0.00000 213 5.5729 0.00000 214 5.5729 0.00000 215 5.6267 0.00000 216 5.6267 0.00000 217 5.7839 0.00000 218 5.7839 0.00000 219 5.9177 0.00000 220 5.9177 0.00000 221 5.9738 0.00000 222 5.9738 0.00000 223 6.0653 0.00000 224 6.0653 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.5098 2.00000 2 -28.5085 2.00000 3 -26.0537 2.00000 4 -26.0496 2.00000 5 -25.6346 2.00000 6 -25.6083 2.00000 7 -25.5502 2.00000 8 -25.5086 2.00000 9 -25.2038 2.00000 10 -25.1909 2.00000 11 -25.1027 2.00000 12 -25.0948 2.00000 13 -24.9891 2.00000 14 -24.9820 2.00000 15 -24.6559 2.00000 16 -24.6375 2.00000 17 -24.4245 2.00000 18 -24.3988 2.00000 19 -24.1926 2.00000 20 -24.1793 2.00000 21 -24.0599 2.00000 22 -24.0357 2.00000 23 -23.2728 2.00000 24 -23.2581 2.00000 25 -23.0910 2.00000 26 -23.0897 2.00000 27 -22.3647 2.00000 28 -22.3510 2.00000 29 -22.0158 2.00000 30 -21.9844 2.00000 31 -21.6550 2.00000 32 -21.6041 2.00000 33 -21.5422 2.00000 34 -21.4342 2.00000 35 -20.8989 2.00000 36 -20.7798 2.00000 37 -20.6964 2.00000 38 -20.6278 2.00000 39 -20.5865 2.00000 40 -20.5403 2.00000 41 -14.7207 2.00000 42 -14.6874 2.00000 43 -13.8363 2.00000 44 -13.8266 2.00000 45 -13.7279 2.00000 46 -13.6895 2.00000 47 -13.3907 2.00000 48 -13.3892 2.00000 49 -13.0678 2.00000 50 -13.0421 2.00000 51 -12.7955 2.00000 52 -12.7638 2.00000 53 -12.4962 2.00000 54 -12.4773 2.00000 55 -11.8313 2.00000 56 -11.7323 2.00000 57 -11.6789 2.00000 58 -11.6227 2.00000 59 -11.4333 2.00000 60 -11.3020 2.00000 61 -11.1487 2.00000 62 -11.1273 2.00000 63 -11.1151 2.00000 64 -11.0339 2.00000 65 -10.8045 2.00000 66 -10.7509 2.00000 67 -10.6939 2.00000 68 -10.6837 2.00000 69 -10.5251 2.00000 70 -10.3467 2.00000 71 -10.2868 2.00000 72 -10.2377 2.00000 73 -10.2135 2.00000 74 -10.1504 2.00000 75 -10.0813 2.00000 76 -10.0762 2.00000 77 -9.9497 2.00000 78 -9.9118 2.00000 79 -9.8434 2.00000 80 -9.7889 2.00000 81 -9.6542 2.00000 82 -9.6420 2.00000 83 -9.5020 2.00000 84 -9.4248 2.00000 85 -9.2607 2.00000 86 -9.0461 2.00000 87 -8.6977 2.00000 88 -8.6943 2.00000 89 -8.6076 2.00000 90 -8.6012 2.00000 91 -8.4581 2.00000 92 -8.4299 2.00000 93 -8.2995 2.00000 94 -8.2777 2.00000 95 -8.1979 2.00000 96 -8.1871 2.00000 97 -8.1327 2.00000 98 -8.1112 2.00000 99 -8.0932 2.00000 100 -8.0546 2.00000 101 -8.0545 2.00000 102 -7.9369 2.00000 103 -7.9293 2.00000 104 -7.8358 2.00000 105 -7.7826 2.00000 106 -7.7463 2.00000 107 -7.7378 2.00000 108 -7.6949 2.00000 109 -7.6336 2.00000 110 -7.6123 2.00000 111 -7.5631 2.00000 112 -7.5430 2.00000 113 -7.5145 2.00000 114 -7.5001 2.00000 115 -7.4039 2.00000 116 -7.2980 2.00000 117 -7.1233 2.00000 118 -7.0298 2.00000 119 -6.9881 2.00000 120 -6.8492 2.00000 121 -6.7055 2.00000 122 -6.6924 2.00000 123 -6.6390 2.00000 124 -6.5284 2.00000 125 -6.4466 2.00000 126 -6.3996 2.00000 127 -6.3494 2.00000 128 -6.3491 2.00000 129 -6.1842 2.00000 130 -6.1638 2.00000 131 -6.0698 2.00000 132 -6.0641 2.00000 133 -5.4710 2.00000 134 -5.3955 2.00000 135 -5.3277 2.00000 136 -5.2289 2.00000 137 -5.1882 2.00000 138 -5.1544 2.00000 139 -4.9752 2.00000 140 -4.8871 2.00000 141 -4.7244 2.00000 142 -4.7097 2.00000 143 -4.6476 2.00000 144 -4.6147 2.00000 145 -4.4904 2.00000 146 -4.3690 2.00000 147 -4.2664 2.00000 148 -4.2483 2.00000 149 -4.1886 2.00000 150 -4.1662 2.00000 151 -4.1239 2.00000 152 -3.9985 2.00000 153 -3.7552 2.00000 154 -3.7086 2.00000 155 -2.7766 2.00000 156 -2.7658 2.00000 157 -2.6951 2.00000 158 -2.6103 2.00000 159 -2.4585 2.00000 160 -2.4125 2.00000 161 -0.5026 0.00000 162 -0.4831 0.00000 163 0.4878 0.00000 164 0.5724 0.00000 165 1.1536 0.00000 166 1.2244 0.00000 167 1.7791 0.00000 168 1.9547 0.00000 169 2.1199 0.00000 170 2.1750 0.00000 171 2.3124 0.00000 172 2.4833 0.00000 173 2.5909 0.00000 174 2.6056 0.00000 175 2.8019 0.00000 176 2.8173 0.00000 177 2.8966 0.00000 178 3.0015 0.00000 179 3.1387 0.00000 180 3.1721 0.00000 181 3.2462 0.00000 182 3.2983 0.00000 183 3.4000 0.00000 184 3.4098 0.00000 185 3.4707 0.00000 186 3.5743 0.00000 187 3.6407 0.00000 188 3.6979 0.00000 189 3.7579 0.00000 190 3.7674 0.00000 191 3.9821 0.00000 192 4.0359 0.00000 193 4.1793 0.00000 194 4.2461 0.00000 195 4.3218 0.00000 196 4.4225 0.00000 197 4.5753 0.00000 198 4.5798 0.00000 199 4.6913 0.00000 200 4.7198 0.00000 201 4.8373 0.00000 202 4.8582 0.00000 203 4.8890 0.00000 204 4.9225 0.00000 205 5.0170 0.00000 206 5.0737 0.00000 207 5.1661 0.00000 208 5.1985 0.00000 209 5.2956 0.00000 210 5.3835 0.00000 211 5.4288 0.00000 212 5.4866 0.00000 213 5.5595 0.00000 214 5.5639 0.00000 215 5.5877 0.00000 216 5.6058 0.00000 217 5.6834 0.00000 218 5.7308 0.00000 219 5.7481 0.00000 220 5.8186 0.00000 221 5.8254 0.00000 222 5.9078 0.00000 223 5.9481 0.00000 224 5.9963 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.000 0.001 -0.001 0.001 0.004 -0.004 9.685 30.970 0.003 0.008 -0.007 0.006 0.017 -0.014 0.000 0.003 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.001 0.008 -0.001 6.912 0.001 -0.001 10.348 0.002 -0.001 -0.007 -0.001 0.001 6.913 -0.002 0.002 10.348 0.001 0.006 10.348 -0.001 -0.002 14.569 -0.003 -0.003 0.004 0.017 -0.001 10.348 0.002 -0.003 14.569 0.003 -0.004 -0.014 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.003 -0.004 0.001 0.003 -0.005 0.001 0.003 -0.001 -0.002 0.005 0.002 0.001 0.006 0.003 0.001 0.000 0.001 -0.001 0.006 0.002 -0.001 0.007 0.002 0.001 0.003 0.001 -0.005 0.006 0.001 -0.006 0.007 -0.000 -0.001 -0.001 0.000 -0.004 -0.001 0.001 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.011 -0.034 0.024 0.001 0.004 -0.004 0.006 0.019 -0.008 -0.018 0.017 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 -0.011 0.000 0.096 0.010 0.004 -0.010 -0.001 -0.001 0.000 -0.000 -0.001 -0.007 -0.009 -0.034 0.001 0.010 0.100 -0.011 -0.001 -0.011 0.001 -0.008 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.004 -0.011 0.115 -0.001 0.001 -0.013 -0.009 -0.006 0.005 -0.015 0.005 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.006 -0.001 0.000 -0.008 -0.009 -0.000 0.001 0.001 0.017 0.009 0.004 0.012 0.005 0.019 -0.001 -0.000 -0.004 -0.006 0.000 0.000 0.001 0.009 0.017 0.004 0.006 0.011 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.001 0.008 -0.018 0.001 -0.007 0.013 -0.015 0.001 -0.002 0.002 0.012 0.006 -0.001 0.044 -0.014 0.017 -0.001 -0.009 -0.006 0.005 0.001 0.001 -0.001 0.005 0.011 0.008 -0.014 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288123 Edisp (eV): -5.45726 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81892.77367 82362.56666-88993.00581 -401.67470 235.52906 563.62796 Hartree 86628.95593 86989.20750-81124.42183 -269.58284 96.34820 326.49273 E(xc) -1471.42301 -1470.80747 -1474.19039 -0.67163 0.58897 1.65381 Local ************************165752.57335 660.72680 -291.31298 -847.54798 n-local -841.69285 -835.82053 -859.28169 -1.57961 -2.13815 1.87598 augment 207.73334 208.12070 219.98820 0.52558 -2.75801 -2.53731 Kinetic 6079.84464 6075.17930 6270.79665 10.29169 -36.08499 -43.01234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79855 -6.87868 -5.88972 0.12452 -0.11070 0.08302 ------------------------------------------------------------------------------------- Total 6.02011 3.02609 -0.69259 -1.84020 0.06139 0.63587 in kB 5.19657 2.61212 -0.59784 -1.58847 0.05299 0.54888 external pressure = 2.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.354E+01 -.440E+01 0.153E+03 -.273E+01 0.406E+01 -.154E+03 -.874E+00 0.361E+00 0.113E+01 0.201E-03 -.452E-03 -.422E-02 0.354E+01 -.440E+01 0.153E+03 -.273E+01 0.406E+01 -.154E+03 -.874E+00 0.361E+00 0.113E+01 0.201E-03 -.452E-03 -.422E-02 -.449E+01 0.119E+01 -.288E+03 0.436E+01 -.173E+01 0.287E+03 0.168E+00 0.564E+00 0.109E+01 -.298E-03 0.351E-04 0.311E-02 -.449E+01 0.119E+01 -.288E+03 0.436E+01 -.173E+01 0.287E+03 0.168E+00 0.564E+00 0.109E+01 -.298E-03 0.351E-04 0.311E-02 -.157E+01 -.620E+00 -.299E+03 0.140E+01 0.238E+01 0.293E+03 0.188E+00 -.167E+01 0.578E+01 0.207E-02 -.275E-02 0.989E-03 -.578E+01 0.258E+01 0.994E+03 0.427E+01 -.360E+01 -.998E+03 0.157E+01 0.105E+01 0.421E+01 -.228E-02 0.568E-02 -.652E-02 -.157E+01 -.620E+00 -.299E+03 0.140E+01 0.238E+01 0.293E+03 0.188E+00 -.167E+01 0.578E+01 0.207E-02 -.275E-02 0.989E-03 -.578E+01 0.258E+01 0.994E+03 0.427E+01 -.360E+01 -.998E+03 0.157E+01 0.105E+01 0.421E+01 -.228E-02 0.568E-02 -.652E-02 -.190E+03 0.124E+03 -.231E+03 0.227E+03 -.147E+03 0.224E+03 -.362E+02 0.231E+02 0.675E+01 -.320E-02 0.675E-02 0.145E-02 0.216E+03 -.105E+03 0.122E+04 -.253E+03 0.125E+03 -.125E+04 0.368E+02 -.200E+02 0.266E+02 -.120E-01 -.588E-02 -.512E-03 -.190E+03 0.124E+03 -.231E+03 0.227E+03 -.147E+03 0.224E+03 -.362E+02 0.231E+02 0.675E+01 -.320E-02 0.675E-02 0.145E-02 0.216E+03 -.105E+03 0.122E+04 -.253E+03 0.125E+03 -.125E+04 0.368E+02 -.200E+02 0.266E+02 -.120E-01 -.588E-02 -.512E-03 0.118E+02 -.788E+02 -.890E+03 -.130E+02 0.884E+02 0.920E+03 0.111E+01 -.957E+01 -.304E+02 -.855E-03 0.216E-02 0.531E-02 -.347E+02 0.232E+03 0.123E+04 0.414E+02 -.273E+03 -.126E+04 -.662E+01 0.411E+02 0.275E+02 0.568E-02 -.496E-02 -.840E-02 0.118E+02 -.788E+02 -.890E+03 -.130E+02 0.884E+02 0.920E+03 0.111E+01 -.957E+01 -.304E+02 -.855E-03 0.216E-02 0.531E-02 -.347E+02 0.232E+03 0.123E+04 0.414E+02 -.273E+03 -.126E+04 -.662E+01 0.411E+02 0.275E+02 0.568E-02 -.496E-02 -.840E-02 -.231E+02 -.214E+03 0.116E+01 0.279E+02 0.256E+03 -.298E+02 -.481E+01 -.423E+02 0.286E+02 -.680E-03 0.104E-01 0.995E-03 0.794E+02 0.761E+02 0.442E+03 -.878E+02 -.864E+02 -.410E+03 0.836E+01 0.104E+02 -.322E+02 0.423E-02 -.898E-02 -.711E-02 -.231E+02 -.214E+03 0.116E+01 0.279E+02 0.256E+03 -.298E+02 -.481E+01 -.423E+02 0.286E+02 -.680E-03 0.104E-01 0.995E-03 0.794E+02 0.761E+02 0.442E+03 -.878E+02 -.864E+02 -.410E+03 0.836E+01 0.104E+02 -.322E+02 0.423E-02 -.898E-02 -.711E-02 0.170E+03 0.135E+03 -.179E+03 -.205E+03 -.160E+03 0.166E+03 0.347E+02 0.249E+02 0.137E+02 -.138E-03 0.379E-02 -.397E-02 -.221E+03 -.129E+03 0.104E+04 0.253E+03 0.153E+03 -.105E+04 -.327E+02 -.237E+02 0.739E+01 0.425E-02 0.573E-02 -.534E-02 0.170E+03 0.135E+03 -.179E+03 -.205E+03 -.160E+03 0.166E+03 0.347E+02 0.249E+02 0.137E+02 -.138E-03 0.379E-02 -.397E-02 -.221E+03 -.129E+03 0.104E+04 0.253E+03 0.153E+03 -.105E+04 -.327E+02 -.237E+02 0.739E+01 0.425E-02 0.573E-02 -.534E-02 -.233E+01 -.148E+02 0.173E+03 -.149E+02 -.642E-01 -.203E+03 0.172E+02 0.149E+02 0.300E+02 -.971E-02 -.644E-02 0.531E-03 0.177E+02 0.152E+02 0.653E+03 -.176E+02 -.156E+02 -.622E+03 -.272E+00 0.342E+00 -.311E+02 0.169E-01 -.177E-01 -.151E-01 -.233E+01 -.148E+02 0.173E+03 -.149E+02 -.642E-01 -.203E+03 0.172E+02 0.149E+02 0.300E+02 -.971E-02 -.644E-02 0.531E-03 0.177E+02 0.152E+02 0.653E+03 -.176E+02 -.156E+02 -.622E+03 -.272E+00 0.342E+00 -.311E+02 0.169E-01 -.177E-01 -.151E-01 -.242E+02 0.683E+02 0.127E+03 0.500E+02 -.968E+02 -.110E+03 -.258E+02 0.284E+02 -.171E+02 -.787E-02 0.231E-02 -.225E-01 0.558E+02 -.477E+02 0.784E+03 -.827E+02 0.590E+02 -.778E+03 0.269E+02 -.113E+02 -.660E+01 0.317E-02 -.454E-03 -.437E-02 -.242E+02 0.683E+02 0.127E+03 0.500E+02 -.968E+02 -.110E+03 -.258E+02 0.284E+02 -.171E+02 -.787E-02 0.231E-02 -.225E-01 0.558E+02 -.477E+02 0.784E+03 -.827E+02 0.590E+02 -.778E+03 0.269E+02 -.113E+02 -.660E+01 0.317E-02 -.454E-03 -.437E-02 0.560E+02 -.263E+02 0.180E+03 -.795E+02 0.388E+02 -.152E+03 0.236E+02 -.125E+02 -.282E+02 -.832E-02 -.370E-02 -.154E-01 -.523E+02 -.186E+02 0.491E+03 0.402E+02 0.570E+01 -.462E+03 0.122E+02 0.128E+02 -.289E+02 0.452E-02 0.815E-02 -.120E-01 0.560E+02 -.263E+02 0.180E+03 -.795E+02 0.388E+02 -.152E+03 0.236E+02 -.125E+02 -.282E+02 -.832E-02 -.370E-02 -.154E-01 -.523E+02 -.186E+02 0.491E+03 0.402E+02 0.570E+01 -.462E+03 0.122E+02 0.128E+02 -.289E+02 0.452E-02 0.815E-02 -.120E-01 -.312E+01 -.260E+01 -.813E+03 -.142E+02 0.504E+01 0.842E+03 0.173E+02 -.240E+01 -.281E+02 0.181E-02 -.211E-02 0.850E-02 0.472E+02 -.566E+01 -.110E+04 -.667E+02 0.207E+02 0.113E+04 0.195E+02 -.151E+02 -.311E+02 -.793E-02 -.244E-02 0.145E-01 -.312E+01 -.260E+01 -.813E+03 -.142E+02 0.504E+01 0.842E+03 0.173E+02 -.240E+01 -.281E+02 0.181E-02 -.211E-02 0.850E-02 0.472E+02 -.566E+01 -.110E+04 -.667E+02 0.207E+02 0.113E+04 0.195E+02 -.151E+02 -.311E+02 -.793E-02 -.244E-02 0.145E-01 -.327E+01 -.236E+01 -.737E+03 0.213E+02 0.520E+01 0.764E+03 -.180E+02 -.283E+01 -.266E+02 -.947E-03 0.559E-02 0.942E-02 -.361E+02 0.774E+01 -.110E+04 0.551E+02 0.134E+02 0.112E+04 -.191E+02 -.211E+02 -.241E+02 0.171E-02 0.295E-02 0.341E-02 -.327E+01 -.236E+01 -.737E+03 0.213E+02 0.520E+01 0.764E+03 -.180E+02 -.283E+01 -.266E+02 -.947E-03 0.559E-02 0.942E-02 -.361E+02 0.774E+01 -.110E+04 0.551E+02 0.134E+02 0.112E+04 -.191E+02 -.211E+02 -.241E+02 0.171E-02 0.295E-02 0.341E-02 -.546E+02 -.568E+01 -.114E+04 0.938E+02 -.385E+01 0.113E+04 -.392E+02 0.949E+01 0.136E+02 0.481E-02 -.855E-02 0.156E-01 0.618E+01 -.977E+01 -.402E+03 -.477E+01 0.247E+02 0.428E+03 -.145E+01 -.150E+02 -.254E+02 -.211E-02 0.636E-02 -.672E-02 -.546E+02 -.568E+01 -.114E+04 0.938E+02 -.385E+01 0.113E+04 -.392E+02 0.949E+01 0.136E+02 0.481E-02 -.855E-02 0.156E-01 0.618E+01 -.977E+01 -.402E+03 -.477E+01 0.247E+02 0.428E+03 -.145E+01 -.150E+02 -.254E+02 -.211E-02 0.636E-02 -.672E-02 0.550E+01 -.671E+02 -.104E+02 -.693E+01 0.747E+02 0.138E+02 0.151E+01 -.755E+01 -.342E+01 -.215E-03 -.821E-04 -.111E-02 -.441E+01 0.235E+02 0.173E+03 0.668E+01 -.279E+02 -.178E+03 -.229E+01 0.434E+01 0.417E+01 0.142E-03 0.961E-04 -.900E-03 0.550E+01 -.671E+02 -.104E+02 -.693E+01 0.747E+02 0.138E+02 0.151E+01 -.755E+01 -.342E+01 -.215E-03 -.821E-04 -.111E-02 -.441E+01 0.235E+02 0.173E+03 0.668E+01 -.279E+02 -.178E+03 -.229E+01 0.434E+01 0.417E+01 0.142E-03 0.961E-04 -.900E-03 -.479E+02 0.208E+02 -.141E+02 0.541E+02 -.245E+02 0.180E+02 -.613E+01 0.374E+01 -.386E+01 -.544E-03 -.427E-04 -.120E-02 0.209E+02 -.118E+02 0.176E+03 -.245E+02 0.151E+02 -.180E+03 0.356E+01 -.342E+01 0.430E+01 0.652E-03 -.684E-03 -.152E-02 -.479E+02 0.208E+02 -.141E+02 0.541E+02 -.245E+02 0.180E+02 -.613E+01 0.374E+01 -.386E+01 -.544E-03 -.427E-04 -.120E-02 0.209E+02 -.118E+02 0.176E+03 -.245E+02 0.151E+02 -.180E+03 0.356E+01 -.342E+01 0.430E+01 0.652E-03 -.684E-03 -.152E-02 0.544E+02 0.253E+02 0.894E+02 -.600E+02 -.266E+02 -.950E+02 0.566E+01 0.148E+01 0.551E+01 0.424E-03 0.369E-03 -.178E-02 -.354E+02 -.209E+02 0.107E+03 0.419E+02 0.246E+02 -.106E+03 -.641E+01 -.368E+01 -.121E+01 -.539E-03 -.283E-03 -.167E-02 0.544E+02 0.253E+02 0.894E+02 -.600E+02 -.266E+02 -.950E+02 0.566E+01 0.148E+01 0.551E+01 0.424E-03 0.369E-03 -.178E-02 -.354E+02 -.209E+02 0.107E+03 0.419E+02 0.246E+02 -.106E+03 -.641E+01 -.368E+01 -.121E+01 -.539E-03 -.283E-03 -.167E-02 0.119E+02 -.622E+02 -.509E+01 -.132E+02 0.701E+02 0.746E+01 0.137E+01 -.783E+01 -.231E+01 -.396E-03 0.139E-04 -.232E-02 -.122E+02 0.317E+02 0.196E+03 0.133E+02 -.379E+02 -.201E+03 -.113E+01 0.613E+01 0.460E+01 0.445E-04 -.292E-03 -.130E-02 0.119E+02 -.622E+02 -.509E+01 -.132E+02 0.701E+02 0.746E+01 0.137E+01 -.783E+01 -.231E+01 -.396E-03 0.139E-04 -.232E-02 -.122E+02 0.317E+02 0.196E+03 0.133E+02 -.379E+02 -.201E+03 -.113E+01 0.613E+01 0.460E+01 0.445E-04 -.292E-03 -.130E-02 -.730E+02 -.126E+02 0.631E+02 0.809E+02 0.132E+02 -.651E+02 -.780E+01 -.703E+00 0.202E+01 -.174E-03 -.778E-04 -.237E-02 0.399E+01 -.653E+01 0.155E+03 -.753E+01 0.706E+01 -.160E+03 0.358E+01 -.517E+00 0.467E+01 -.102E-03 0.439E-03 -.208E-02 -.730E+02 -.126E+02 0.631E+02 0.809E+02 0.132E+02 -.651E+02 -.780E+01 -.703E+00 0.202E+01 -.174E-03 -.778E-04 -.237E-02 0.399E+01 -.653E+01 0.155E+03 -.753E+01 0.706E+01 -.160E+03 0.358E+01 -.517E+00 0.467E+01 -.102E-03 0.439E-03 -.208E-02 0.270E+02 0.277E+02 0.801E+02 -.290E+02 -.321E+02 -.839E+02 0.201E+01 0.430E+01 0.383E+01 -.198E-03 0.585E-03 -.161E-02 -.588E+02 -.329E+02 0.115E+03 0.655E+02 0.367E+02 -.117E+03 -.673E+01 -.376E+01 0.203E+01 -.156E-03 -.119E-03 -.189E-02 0.270E+02 0.277E+02 0.801E+02 -.290E+02 -.321E+02 -.839E+02 0.201E+01 0.430E+01 0.383E+01 -.198E-03 0.585E-03 -.161E-02 -.588E+02 -.329E+02 0.115E+03 0.655E+02 0.367E+02 -.117E+03 -.673E+01 -.376E+01 0.203E+01 -.156E-03 -.119E-03 -.189E-02 0.390E+00 -.202E+02 -.504E+02 -.133E+01 0.245E+02 0.448E+02 0.955E+00 -.428E+01 0.552E+01 0.197E-04 0.224E-03 0.348E-03 0.221E+02 0.592E+02 -.136E+03 -.228E+02 -.660E+02 0.133E+03 0.699E+00 0.685E+01 0.333E+01 -.282E-03 -.601E-03 0.142E-02 0.390E+00 -.202E+02 -.504E+02 -.133E+01 0.245E+02 0.448E+02 0.955E+00 -.428E+01 0.552E+01 0.197E-04 0.224E-03 0.348E-03 0.221E+02 0.592E+02 -.136E+03 -.228E+02 -.660E+02 0.133E+03 0.699E+00 0.685E+01 0.333E+01 -.282E-03 -.601E-03 0.142E-02 -.478E+02 0.157E+02 -.113E+03 0.538E+02 -.199E+02 0.112E+03 -.602E+01 0.416E+01 0.139E+01 -.354E-04 0.849E-04 0.951E-03 -.468E+02 -.200E+02 -.150E+03 0.530E+02 0.224E+02 0.146E+03 -.620E+01 -.241E+01 0.308E+01 0.321E-03 0.183E-03 0.128E-02 -.478E+02 0.157E+02 -.113E+03 0.538E+02 -.199E+02 0.112E+03 -.602E+01 0.416E+01 0.139E+01 -.354E-04 0.849E-04 0.951E-03 -.468E+02 -.200E+02 -.150E+03 0.530E+02 0.224E+02 0.146E+03 -.620E+01 -.241E+01 0.308E+01 0.321E-03 0.183E-03 0.128E-02 0.497E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.102E+03 0.635E+01 0.414E+01 0.130E+01 -.106E-04 0.112E-03 0.928E-03 0.469E+02 -.128E+02 -.145E+03 -.530E+02 0.146E+02 0.142E+03 0.615E+01 -.177E+01 0.346E+01 0.881E-03 -.117E-03 0.161E-02 0.497E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.102E+03 0.635E+01 0.414E+01 0.130E+01 -.106E-04 0.112E-03 0.928E-03 0.469E+02 -.128E+02 -.145E+03 -.530E+02 0.146E+02 0.142E+03 0.615E+01 -.177E+01 0.346E+01 0.881E-03 -.117E-03 0.161E-02 -.342E+01 -.153E+02 -.371E+02 0.465E+01 0.192E+02 0.315E+02 -.124E+01 -.391E+01 0.553E+01 -.394E-04 0.177E-04 0.646E-03 -.157E+02 0.695E+02 -.168E+03 0.161E+02 -.773E+02 0.167E+03 -.423E+00 0.776E+01 0.118E+01 0.775E-04 0.468E-03 0.165E-02 -.342E+01 -.153E+02 -.371E+02 0.465E+01 0.192E+02 0.315E+02 -.124E+01 -.391E+01 0.553E+01 -.394E-04 0.177E-04 0.646E-03 -.157E+02 0.695E+02 -.168E+03 0.161E+02 -.773E+02 0.167E+03 -.423E+00 0.776E+01 0.118E+01 0.775E-04 0.468E-03 0.165E-02 0.310E+02 -.712E+02 -.188E+03 -.345E+02 0.786E+02 0.188E+03 0.350E+01 -.744E+01 0.680E+00 0.165E-03 -.177E-03 0.245E-02 0.397E+02 0.137E+02 -.356E+01 -.463E+02 -.155E+02 -.468E+00 0.666E+01 0.182E+01 0.401E+01 0.211E-03 0.193E-03 -.301E-03 0.310E+02 -.712E+02 -.188E+03 -.345E+02 0.786E+02 0.188E+03 0.350E+01 -.744E+01 0.680E+00 0.165E-03 -.177E-03 0.245E-02 0.397E+02 0.137E+02 -.356E+01 -.463E+02 -.155E+02 -.468E+00 0.666E+01 0.182E+01 0.401E+01 0.211E-03 0.193E-03 -.301E-03 0.474E+02 0.426E+02 -.241E+03 -.520E+02 -.473E+02 0.246E+03 0.475E+01 0.473E+01 -.502E+01 0.345E-03 -.129E-03 0.231E-02 -.331E+02 0.174E+02 -.666E+01 0.394E+02 -.197E+02 0.259E+01 -.632E+01 0.234E+01 0.402E+01 -.283E-03 0.269E-03 -.610E-03 0.474E+02 0.426E+02 -.241E+03 -.520E+02 -.473E+02 0.246E+03 0.475E+01 0.473E+01 -.502E+01 0.345E-03 -.129E-03 0.231E-02 -.331E+02 0.174E+02 -.666E+01 0.394E+02 -.197E+02 0.259E+01 -.632E+01 0.234E+01 0.402E+01 -.283E-03 0.269E-03 -.610E-03 ----------------------------------------------------------------------------------------------- -.213E+02 0.108E+02 0.190E+03 0.171E-12 0.785E-12 0.135E-11 0.213E+02 -.108E+02 -.189E+03 -.133E-01 -.813E-02 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02689 -0.18236 15.15194 -0.055648 0.033788 0.070264 3.57834 4.76794 15.15194 -0.055648 0.033788 0.070264 6.72331 9.19081 21.21058 0.022559 0.015506 -0.037156 3.11808 4.24052 21.21058 0.022559 0.015506 -0.037156 3.15820 8.19030 19.01484 0.025040 0.080653 0.019141 4.15129 1.31051 12.87078 0.074254 0.042915 -0.128105 6.76344 3.24000 19.01484 0.025040 0.080653 0.019141 0.54605 6.26080 12.87078 0.074254 0.042915 -0.128105 0.79059 2.42393 18.91401 0.039803 -0.064769 -0.045826 6.63194 6.97841 12.26260 0.065839 0.036868 0.010169 4.39583 7.37423 18.91401 0.039803 -0.064769 -0.045826 3.02670 2.02812 12.26260 0.065839 0.036868 0.010169 3.09255 8.66890 20.51520 -0.029972 -0.024342 0.027365 4.43783 0.02428 12.23168 0.028782 -0.014142 -0.001993 6.69778 3.71861 20.51520 -0.029972 -0.024342 0.027365 0.83260 4.97457 12.23168 0.028782 -0.014142 -0.001993 3.19962 9.39579 18.21507 -0.060191 -0.020020 -0.010286 3.77825 0.99905 14.34757 -0.034580 -0.001927 0.125997 6.80485 4.44550 18.21507 -0.060191 -0.020020 -0.010286 0.17301 5.94934 14.34757 -0.034580 -0.001927 0.125997 1.97823 7.33191 18.76564 0.017137 0.016160 -0.005248 5.37264 2.18887 12.91587 -0.077142 -0.007577 -0.037072 5.58347 2.38162 18.76564 0.017137 0.016160 -0.005248 1.76740 7.13917 12.91587 -0.077142 -0.007577 -0.037072 1.20946 0.58470 16.67546 -0.047664 0.037379 0.046915 5.80090 8.65303 14.03852 -0.053515 -0.004206 -0.057612 4.81470 5.53500 16.67546 -0.047664 0.037379 0.046915 2.19566 3.70273 14.03852 -0.053515 -0.004206 -0.057612 1.87595 4.96449 16.44803 -0.009255 -0.049633 -0.072769 5.07885 4.66613 13.86808 -0.061094 -0.015142 0.021534 5.48119 0.01420 16.44803 -0.009255 -0.049633 -0.072769 1.47361 9.61643 13.86808 -0.061094 -0.015142 0.021534 0.67989 7.84075 15.99823 0.020358 -0.000577 -0.007157 6.97040 1.93888 14.85123 0.047240 -0.018898 0.022085 4.28513 2.89045 15.99823 0.020358 -0.000577 -0.007157 3.36516 6.88918 14.85123 0.047240 -0.018898 0.022085 1.11007 0.58332 20.78342 0.025223 0.031175 -0.014133 0.98677 7.81209 21.93871 0.028310 -0.005842 -0.016639 4.71531 5.53362 20.78342 0.025223 0.031175 -0.014133 4.59200 2.86180 21.93871 0.028310 -0.005842 -0.016639 1.54473 5.51706 20.54924 -0.003449 0.004226 0.080344 1.61735 3.00826 21.97084 -0.043432 -0.016260 0.012057 5.14996 0.56676 20.54924 -0.003449 0.004226 0.080344 5.22258 7.95855 21.97084 -0.043432 -0.016260 0.012057 2.89243 5.34175 23.05611 -0.064103 -0.038179 0.039245 3.21355 3.43432 19.36823 -0.026819 -0.000879 0.002370 6.49766 0.39146 23.05611 -0.064103 -0.038179 0.039245 6.81878 8.38461 19.36823 -0.026819 -0.000879 0.002370 1.05341 1.45119 17.08715 0.054649 -0.040918 -0.035165 6.17523 7.96774 13.37875 -0.010618 -0.007722 0.022891 4.65864 6.40149 17.08715 0.054649 -0.040918 -0.035165 2.57000 3.01744 13.37875 -0.010618 -0.007722 0.022891 1.94402 0.15244 17.15685 -0.001428 0.036171 0.008512 5.25235 9.19527 13.37111 -0.013464 -0.061399 -0.006039 5.54925 5.10274 17.15685 -0.001428 0.036171 0.008512 1.64712 4.24498 13.37111 -0.013464 -0.061399 -0.006039 1.17189 4.80081 15.77497 0.021273 0.117482 -0.016544 5.93882 5.14015 14.02147 0.061845 0.062060 0.037685 4.77712 9.75110 15.77497 0.021273 0.117482 -0.016544 2.33358 0.18985 14.02147 0.061845 0.062060 0.037685 1.70519 5.89084 16.70860 0.000395 0.024673 0.033518 5.23951 3.87828 13.28906 -0.054316 -0.084460 -0.023345 5.31042 0.94054 16.70860 0.000395 0.024673 0.033518 1.63428 8.82858 13.28906 -0.054316 -0.084460 -0.023345 1.62661 7.92064 15.74799 0.025615 -0.044528 -0.010858 6.34572 2.03458 14.03130 0.026046 0.010069 -0.033179 5.23185 2.97034 15.74799 0.025615 -0.044528 -0.010858 2.74048 6.98487 14.03130 0.026046 0.010069 -0.033179 0.37066 7.11100 15.33486 -0.015692 -0.021463 -0.005903 0.59008 2.40358 14.59025 -0.023963 -0.038294 -0.013480 3.97589 2.16070 15.33486 -0.015692 -0.021463 -0.005903 4.19532 7.35387 14.59025 -0.023963 -0.038294 -0.013480 0.98112 1.19308 19.98849 -0.002372 -0.001162 -0.032743 0.90269 6.92617 21.49500 0.007554 0.008972 0.008035 4.58635 6.14338 19.98849 -0.002372 -0.001162 -0.032743 4.50792 1.97587 21.49500 0.007554 0.008972 0.008035 1.91347 0.02639 20.58295 -0.014628 0.007321 -0.033655 1.83011 8.13232 21.50285 0.000657 -0.003112 0.024506 5.51871 4.97669 20.58295 -0.014628 0.007321 -0.033655 5.43534 3.18203 21.50285 0.000657 -0.003112 0.024506 0.72969 4.98271 20.36900 0.010895 0.000797 -0.014319 0.77320 3.24129 21.48222 0.027939 0.031890 0.064377 4.33493 0.03242 20.36900 0.010895 0.000797 -0.014319 4.37843 8.19158 21.48222 0.027939 0.031890 0.064377 1.71872 6.09364 19.73461 -0.007424 -0.006119 -0.013010 1.66695 2.03391 21.80870 -0.002931 0.039045 -0.008420 5.32396 1.14334 19.73461 -0.007424 -0.006119 -0.013010 5.27218 6.98421 21.80870 -0.002931 0.039045 -0.008420 2.45587 6.21522 22.98381 0.026102 -0.084724 -0.005334 2.39680 3.20162 18.86780 0.048279 0.014588 0.010228 6.06111 1.26492 22.98381 0.026102 -0.084724 -0.005334 6.00204 8.15192 18.86780 0.048279 0.014588 0.010228 -1.28575 -0.13845 23.64104 0.056430 0.016789 0.016325 0.40130 8.08341 18.85977 -0.048524 0.007762 -0.017575 2.31948 4.81185 23.64104 0.056430 0.016789 0.016325 4.00654 3.13312 18.85977 -0.048524 0.007762 -0.017575 ----------------------------------------------------------------------------------- total drift: -0.001355 0.003506 0.002100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1003871323 eV energy without entropy= -505.1003871323 energy(sigma->0) = -505.10038713 d Force = 0.7225661E-02[ 0.429E-02, 0.102E-01] d Energy = 0.7292142E-02-0.665E-04 d Force = 0.5581840E+01[ 0.566E+01, 0.550E+01] d Ewald = 0.5581956E+01-0.116E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4749582E-01 (-0.2475453E+01) number of electron 319.9999970 magnetization augmentation part 24.2892306 magnetization free energy = -0.499595619245E+03 energy without entropy= -0.499595619245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4604705E-01 (-0.4984777E-01) number of electron 319.9999970 magnetization augmentation part 24.2990043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.499641666291E+03 energy without entropy= -0.499641666291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2591589E-02 (-0.9359582E-03) number of electron 319.9999970 magnetization augmentation part 24.2931942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 1.0096 2.0144 free energy = -0.499639074702E+03 energy without entropy= -0.499639074702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6176327E-03 (-0.7717952E-03) number of electron 319.9999970 magnetization augmentation part 24.2907606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.2252 0.9717 0.9717 free energy = -0.499638457069E+03 energy without entropy= -0.499638457069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4967267E-04 (-0.1632248E-03) number of electron 319.9999970 magnetization augmentation part 24.2915711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.5301 1.0688 1.0688 0.8216 free energy = -0.499638407396E+03 energy without entropy= -0.499638407396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1761672E-04 (-0.2435050E-04) number of electron 319.9999970 magnetization augmentation part 24.2918042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.5819 1.0906 1.0906 1.0544 1.0544 free energy = -0.499638425013E+03 energy without entropy= -0.499638425013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 499( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4646863E-06 (-0.2566497E-05) number of electron 319.9999970 magnetization augmentation part 24.2918042 magnetization free energy = -0.499638425478E+03 energy without entropy= -0.499638425478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6058 2 -41.6058 3 -44.6159 4 -44.6159 5-100.0247 6 -96.5335 7-100.0247 8 -96.5335 9 -79.7896 10 -76.0344 11 -79.7896 12 -76.0344 13 -80.1380 14 -76.0305 15 -80.1380 16 -76.0305 17 -79.3060 18 -76.5183 19 -79.3060 20 -76.5183 21 -79.7720 22 -76.3528 23 -79.7720 24 -76.3528 25 -78.4964 26 -76.8634 27 -78.4964 28 -76.8634 29 -78.3087 30 -76.9424 31 -78.3087 32 -76.9424 33 -77.6629 34 -77.3943 35 -77.6629 36 -77.3943 37 -80.7086 38 -80.6576 39 -80.7086 40 -80.6576 41 -80.6647 42 -80.5826 43 -80.6647 44 -80.5826 45 -81.3554 46 -79.8269 47 -81.3554 48 -79.8269 49 -42.4491 50 -39.7937 51 -42.4491 52 -39.7937 53 -42.2153 54 -39.7850 55 -42.2153 56 -39.7850 57 -41.7038 58 -40.2974 59 -41.7038 60 -40.2974 61 -42.1373 62 -40.3068 63 -42.1373 64 -40.3068 65 -41.6304 66 -39.9793 67 -41.6304 68 -39.9793 69 -40.3235 70 -41.0549 71 -40.3235 72 -41.0549 73 -43.6574 74 -44.1491 75 -43.6574 76 -44.1491 77 -44.0573 78 -44.0201 79 -44.0573 80 -44.0201 81 -44.1546 82 -43.8882 83 -44.1546 84 -43.8882 85 -43.4618 86 -44.1237 87 -43.4618 88 -44.1237 89 -45.1149 90 -43.2269 91 -45.1149 92 -43.2269 93 -45.1684 94 -43.1559 95 -45.1684 96 -43.1559 E-fermi : -2.1746 XC(G=0): -4.2170 alpha+bet : -3.1374 Fermi energy: -2.1746249578 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4941 2.00000 2 -28.4753 2.00000 3 -26.0939 2.00000 4 -26.0737 2.00000 5 -25.6520 2.00000 6 -25.5694 2.00000 7 -25.4679 2.00000 8 -25.3994 2.00000 9 -25.3957 2.00000 10 -25.1497 2.00000 11 -25.0396 2.00000 12 -24.9926 2.00000 13 -24.9754 2.00000 14 -24.9493 2.00000 15 -24.5496 2.00000 16 -24.5268 2.00000 17 -24.4020 2.00000 18 -24.3695 2.00000 19 -24.2569 2.00000 20 -24.2241 2.00000 21 -24.0576 2.00000 22 -23.9920 2.00000 23 -23.2316 2.00000 24 -23.2046 2.00000 25 -23.0344 2.00000 26 -23.0340 2.00000 27 -22.3704 2.00000 28 -22.3543 2.00000 29 -21.9724 2.00000 30 -21.9701 2.00000 31 -21.7078 2.00000 32 -21.6512 2.00000 33 -21.5825 2.00000 34 -21.4623 2.00000 35 -20.9102 2.00000 36 -20.7500 2.00000 37 -20.7132 2.00000 38 -20.6039 2.00000 39 -20.5809 2.00000 40 -20.5279 2.00000 41 -14.7666 2.00000 42 -14.4096 2.00000 43 -13.9011 2.00000 44 -13.8201 2.00000 45 -13.7514 2.00000 46 -13.6972 2.00000 47 -13.4591 2.00000 48 -13.1329 2.00000 49 -12.8769 2.00000 50 -12.7919 2.00000 51 -12.7795 2.00000 52 -12.7275 2.00000 53 -12.5570 2.00000 54 -12.5324 2.00000 55 -11.9274 2.00000 56 -11.8225 2.00000 57 -11.7002 2.00000 58 -11.6378 2.00000 59 -11.6325 2.00000 60 -11.2413 2.00000 61 -11.1430 2.00000 62 -11.0877 2.00000 63 -11.0761 2.00000 64 -11.0482 2.00000 65 -10.8434 2.00000 66 -10.7057 2.00000 67 -10.6757 2.00000 68 -10.5844 2.00000 69 -10.5081 2.00000 70 -10.5074 2.00000 71 -10.3225 2.00000 72 -10.2707 2.00000 73 -10.2650 2.00000 74 -10.1874 2.00000 75 -10.1612 2.00000 76 -9.9587 2.00000 77 -9.9166 2.00000 78 -9.8897 2.00000 79 -9.8332 2.00000 80 -9.6937 2.00000 81 -9.6650 2.00000 82 -9.6042 2.00000 83 -9.5609 2.00000 84 -9.4624 2.00000 85 -9.0825 2.00000 86 -9.0495 2.00000 87 -8.7730 2.00000 88 -8.6026 2.00000 89 -8.5464 2.00000 90 -8.5080 2.00000 91 -8.4605 2.00000 92 -8.3948 2.00000 93 -8.3933 2.00000 94 -8.3193 2.00000 95 -8.2750 2.00000 96 -8.2444 2.00000 97 -8.1713 2.00000 98 -8.0899 2.00000 99 -7.9825 2.00000 100 -7.9296 2.00000 101 -7.9142 2.00000 102 -7.8807 2.00000 103 -7.8688 2.00000 104 -7.8029 2.00000 105 -7.7844 2.00000 106 -7.7665 2.00000 107 -7.7172 2.00000 108 -7.6900 2.00000 109 -7.6830 2.00000 110 -7.6314 2.00000 111 -7.5061 2.00000 112 -7.4936 2.00000 113 -7.4695 2.00000 114 -7.4001 2.00000 115 -7.3962 2.00000 116 -7.2578 2.00000 117 -7.1138 2.00000 118 -7.0023 2.00000 119 -6.9683 2.00000 120 -6.7771 2.00000 121 -6.7669 2.00000 122 -6.7036 2.00000 123 -6.6451 2.00000 124 -6.5771 2.00000 125 -6.4855 2.00000 126 -6.3699 2.00000 127 -6.2568 2.00000 128 -6.2406 2.00000 129 -6.1605 2.00000 130 -6.1090 2.00000 131 -5.9957 2.00000 132 -5.9433 2.00000 133 -5.3912 2.00000 134 -5.3588 2.00000 135 -5.3030 2.00000 136 -5.2730 2.00000 137 -5.1730 2.00000 138 -5.1414 2.00000 139 -5.0440 2.00000 140 -4.8279 2.00000 141 -4.7335 2.00000 142 -4.7117 2.00000 143 -4.5759 2.00000 144 -4.5515 2.00000 145 -4.4223 2.00000 146 -4.3612 2.00000 147 -4.2657 2.00000 148 -4.2617 2.00000 149 -4.2252 2.00000 150 -4.1411 2.00000 151 -4.1049 2.00000 152 -4.0821 2.00000 153 -3.8078 2.00000 154 -3.7108 2.00000 155 -2.7903 2.00000 156 -2.7800 2.00000 157 -2.7115 2.00000 158 -2.6201 2.00000 159 -2.4492 2.00000 160 -2.4458 2.00000 161 -1.2494 0.00000 162 0.0932 0.00000 163 0.2406 0.00000 164 0.6807 0.00000 165 1.2215 0.00000 166 1.4444 0.00000 167 1.9308 0.00000 168 1.9944 0.00000 169 2.0657 0.00000 170 2.1763 0.00000 171 2.2167 0.00000 172 2.3601 0.00000 173 2.5379 0.00000 174 2.5588 0.00000 175 2.7135 0.00000 176 2.8626 0.00000 177 2.9681 0.00000 178 2.9952 0.00000 179 3.0608 0.00000 180 3.1357 0.00000 181 3.1379 0.00000 182 3.2658 0.00000 183 3.3642 0.00000 184 3.4498 0.00000 185 3.4680 0.00000 186 3.6853 0.00000 187 3.6857 0.00000 188 3.7731 0.00000 189 3.8490 0.00000 190 3.8939 0.00000 191 3.9652 0.00000 192 4.0745 0.00000 193 4.1301 0.00000 194 4.1864 0.00000 195 4.2338 0.00000 196 4.2847 0.00000 197 4.3436 0.00000 198 4.4905 0.00000 199 4.5044 0.00000 200 4.6480 0.00000 201 4.8732 0.00000 202 4.9745 0.00000 203 5.0847 0.00000 204 5.1193 0.00000 205 5.1484 0.00000 206 5.2392 0.00000 207 5.2563 0.00000 208 5.3289 0.00000 209 5.3989 0.00000 210 5.4413 0.00000 211 5.4554 0.00000 212 5.5127 0.00000 213 5.5558 0.00000 214 5.5740 0.00000 215 5.6218 0.00000 216 5.6577 0.00000 217 5.7436 0.00000 218 5.7609 0.00000 219 5.7708 0.00000 220 5.8453 0.00000 221 5.8474 0.00000 222 5.9236 0.00000 223 6.0093 0.00000 224 6.1008 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4873 2.00000 2 -28.4779 2.00000 3 -26.0877 2.00000 4 -26.0776 2.00000 5 -25.6394 2.00000 6 -25.6014 2.00000 7 -25.4455 2.00000 8 -25.4111 2.00000 9 -25.3459 2.00000 10 -25.2233 2.00000 11 -25.0340 2.00000 12 -25.0112 2.00000 13 -24.9683 2.00000 14 -24.9552 2.00000 15 -24.6270 2.00000 16 -24.6055 2.00000 17 -24.3643 2.00000 18 -24.3510 2.00000 19 -24.1675 2.00000 20 -24.1644 2.00000 21 -24.0421 2.00000 22 -23.9969 2.00000 23 -23.2257 2.00000 24 -23.2121 2.00000 25 -23.0347 2.00000 26 -23.0344 2.00000 27 -22.3642 2.00000 28 -22.3563 2.00000 29 -21.9977 2.00000 30 -21.9947 2.00000 31 -21.6934 2.00000 32 -21.6212 2.00000 33 -21.5681 2.00000 34 -21.4859 2.00000 35 -20.8471 2.00000 36 -20.7680 2.00000 37 -20.6987 2.00000 38 -20.6407 2.00000 39 -20.5725 2.00000 40 -20.5492 2.00000 41 -14.7413 2.00000 42 -14.5790 2.00000 43 -13.8903 2.00000 44 -13.8419 2.00000 45 -13.7600 2.00000 46 -13.7274 2.00000 47 -13.3306 2.00000 48 -13.1998 2.00000 49 -13.0374 2.00000 50 -13.0269 2.00000 51 -12.7483 2.00000 52 -12.7241 2.00000 53 -12.4868 2.00000 54 -12.4266 2.00000 55 -11.8677 2.00000 56 -11.8582 2.00000 57 -11.5429 2.00000 58 -11.5121 2.00000 59 -11.4942 2.00000 60 -11.2389 2.00000 61 -11.1619 2.00000 62 -11.1195 2.00000 63 -11.0918 2.00000 64 -11.0578 2.00000 65 -10.8195 2.00000 66 -10.6945 2.00000 67 -10.6335 2.00000 68 -10.6207 2.00000 69 -10.4600 2.00000 70 -10.4596 2.00000 71 -10.2456 2.00000 72 -10.2273 2.00000 73 -10.2180 2.00000 74 -10.1858 2.00000 75 -10.0879 2.00000 76 -10.0243 2.00000 77 -9.9642 2.00000 78 -9.8720 2.00000 79 -9.8609 2.00000 80 -9.7990 2.00000 81 -9.6333 2.00000 82 -9.5406 2.00000 83 -9.5171 2.00000 84 -9.4952 2.00000 85 -9.1209 2.00000 86 -9.1147 2.00000 87 -8.7464 2.00000 88 -8.6418 2.00000 89 -8.5673 2.00000 90 -8.5277 2.00000 91 -8.4801 2.00000 92 -8.3639 2.00000 93 -8.2832 2.00000 94 -8.2541 2.00000 95 -8.2368 2.00000 96 -8.1858 2.00000 97 -8.1433 2.00000 98 -8.1276 2.00000 99 -8.0545 2.00000 100 -7.9845 2.00000 101 -7.9606 2.00000 102 -7.9324 2.00000 103 -7.9264 2.00000 104 -7.8885 2.00000 105 -7.8119 2.00000 106 -7.7461 2.00000 107 -7.7269 2.00000 108 -7.6586 2.00000 109 -7.6230 2.00000 110 -7.5841 2.00000 111 -7.5520 2.00000 112 -7.5439 2.00000 113 -7.4926 2.00000 114 -7.4863 2.00000 115 -7.3854 2.00000 116 -7.3802 2.00000 117 -7.0614 2.00000 118 -7.0528 2.00000 119 -6.8798 2.00000 120 -6.7976 2.00000 121 -6.6826 2.00000 122 -6.6648 2.00000 123 -6.6415 2.00000 124 -6.5819 2.00000 125 -6.4787 2.00000 126 -6.3841 2.00000 127 -6.3239 2.00000 128 -6.3039 2.00000 129 -6.1356 2.00000 130 -6.1084 2.00000 131 -6.0429 2.00000 132 -6.0216 2.00000 133 -5.4093 2.00000 134 -5.3793 2.00000 135 -5.3087 2.00000 136 -5.2036 2.00000 137 -5.1916 2.00000 138 -5.1428 2.00000 139 -4.9484 2.00000 140 -4.8509 2.00000 141 -4.7522 2.00000 142 -4.7435 2.00000 143 -4.6024 2.00000 144 -4.5997 2.00000 145 -4.4428 2.00000 146 -4.4202 2.00000 147 -4.2818 2.00000 148 -4.2763 2.00000 149 -4.2032 2.00000 150 -4.1478 2.00000 151 -4.0496 2.00000 152 -4.0459 2.00000 153 -3.7745 2.00000 154 -3.7235 2.00000 155 -2.7826 2.00000 156 -2.7799 2.00000 157 -2.6874 2.00000 158 -2.6414 2.00000 159 -2.4540 2.00000 160 -2.4511 2.00000 161 -0.8643 0.00000 162 -0.0681 0.00000 163 0.5852 0.00000 164 0.7649 0.00000 165 0.9710 0.00000 166 1.4924 0.00000 167 1.6570 0.00000 168 1.8061 0.00000 169 1.9322 0.00000 170 2.1845 0.00000 171 2.3033 0.00000 172 2.4746 0.00000 173 2.5807 0.00000 174 2.6096 0.00000 175 2.6558 0.00000 176 2.7835 0.00000 177 2.9338 0.00000 178 3.0249 0.00000 179 3.1191 0.00000 180 3.2117 0.00000 181 3.2236 0.00000 182 3.2822 0.00000 183 3.4233 0.00000 184 3.4483 0.00000 185 3.5225 0.00000 186 3.6068 0.00000 187 3.6336 0.00000 188 3.6704 0.00000 189 3.7955 0.00000 190 3.9417 0.00000 191 4.0751 0.00000 192 4.0967 0.00000 193 4.2569 0.00000 194 4.2736 0.00000 195 4.3631 0.00000 196 4.4529 0.00000 197 4.4661 0.00000 198 4.5315 0.00000 199 4.6334 0.00000 200 4.6676 0.00000 201 4.7386 0.00000 202 4.8619 0.00000 203 4.9684 0.00000 204 5.0311 0.00000 205 5.0979 0.00000 206 5.1605 0.00000 207 5.2222 0.00000 208 5.2414 0.00000 209 5.2867 0.00000 210 5.3107 0.00000 211 5.3542 0.00000 212 5.3902 0.00000 213 5.6101 0.00000 214 5.6447 0.00000 215 5.6836 0.00000 216 5.6871 0.00000 217 5.7480 0.00000 218 5.8067 0.00000 219 5.8447 0.00000 220 5.8830 0.00000 221 5.8843 0.00000 222 5.9523 0.00000 223 5.9695 0.00000 224 6.0770 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4848 2.00000 2 -28.4848 2.00000 3 -26.0833 2.00000 4 -26.0833 2.00000 5 -25.6083 2.00000 6 -25.6083 2.00000 7 -25.4917 2.00000 8 -25.4917 2.00000 9 -25.1877 2.00000 10 -25.1877 2.00000 11 -25.0524 2.00000 12 -25.0524 2.00000 13 -24.9625 2.00000 14 -24.9625 2.00000 15 -24.5344 2.00000 16 -24.5344 2.00000 17 -24.3862 2.00000 18 -24.3862 2.00000 19 -24.2376 2.00000 20 -24.2376 2.00000 21 -24.0245 2.00000 22 -24.0245 2.00000 23 -23.2183 2.00000 24 -23.2183 2.00000 25 -23.0346 2.00000 26 -23.0346 2.00000 27 -22.3619 2.00000 28 -22.3619 2.00000 29 -21.9712 2.00000 30 -21.9712 2.00000 31 -21.6430 2.00000 32 -21.6430 2.00000 33 -21.5753 2.00000 34 -21.5753 2.00000 35 -20.8097 2.00000 36 -20.8097 2.00000 37 -20.6603 2.00000 38 -20.6603 2.00000 39 -20.5568 2.00000 40 -20.5568 2.00000 41 -14.6348 2.00000 42 -14.6348 2.00000 43 -13.8313 2.00000 44 -13.8313 2.00000 45 -13.5967 2.00000 46 -13.5967 2.00000 47 -13.4211 2.00000 48 -13.4211 2.00000 49 -12.8466 2.00000 50 -12.8466 2.00000 51 -12.7256 2.00000 52 -12.7256 2.00000 53 -12.5944 2.00000 54 -12.5944 2.00000 55 -11.8169 2.00000 56 -11.8169 2.00000 57 -11.6791 2.00000 58 -11.6791 2.00000 59 -11.3999 2.00000 60 -11.3999 2.00000 61 -11.1480 2.00000 62 -11.1480 2.00000 63 -11.0802 2.00000 64 -11.0802 2.00000 65 -10.7976 2.00000 66 -10.7976 2.00000 67 -10.6524 2.00000 68 -10.6524 2.00000 69 -10.4819 2.00000 70 -10.4819 2.00000 71 -10.2802 2.00000 72 -10.2802 2.00000 73 -10.2382 2.00000 74 -10.2382 2.00000 75 -10.0544 2.00000 76 -10.0544 2.00000 77 -9.8695 2.00000 78 -9.8695 2.00000 79 -9.7579 2.00000 80 -9.7579 2.00000 81 -9.6716 2.00000 82 -9.6716 2.00000 83 -9.4337 2.00000 84 -9.4337 2.00000 85 -9.1969 2.00000 86 -9.1969 2.00000 87 -8.6484 2.00000 88 -8.6484 2.00000 89 -8.4994 2.00000 90 -8.4994 2.00000 91 -8.3931 2.00000 92 -8.3931 2.00000 93 -8.3427 2.00000 94 -8.3427 2.00000 95 -8.1983 2.00000 96 -8.1983 2.00000 97 -8.0780 2.00000 98 -8.0780 2.00000 99 -7.9650 2.00000 100 -7.9650 2.00000 101 -7.9535 2.00000 102 -7.9535 2.00000 103 -7.8739 2.00000 104 -7.8739 2.00000 105 -7.7855 2.00000 106 -7.7855 2.00000 107 -7.7000 2.00000 108 -7.7000 2.00000 109 -7.6479 2.00000 110 -7.6479 2.00000 111 -7.5309 2.00000 112 -7.5309 2.00000 113 -7.4745 2.00000 114 -7.4745 2.00000 115 -7.3657 2.00000 116 -7.3657 2.00000 117 -7.1023 2.00000 118 -7.1023 2.00000 119 -6.8877 2.00000 120 -6.8877 2.00000 121 -6.6527 2.00000 122 -6.6527 2.00000 123 -6.5956 2.00000 124 -6.5956 2.00000 125 -6.3797 2.00000 126 -6.3797 2.00000 127 -6.2879 2.00000 128 -6.2879 2.00000 129 -6.1351 2.00000 130 -6.1351 2.00000 131 -5.9758 2.00000 132 -5.9758 2.00000 133 -5.3492 2.00000 134 -5.3492 2.00000 135 -5.2760 2.00000 136 -5.2760 2.00000 137 -5.1808 2.00000 138 -5.1808 2.00000 139 -4.9453 2.00000 140 -4.9453 2.00000 141 -4.6817 2.00000 142 -4.6817 2.00000 143 -4.5960 2.00000 144 -4.5960 2.00000 145 -4.3840 2.00000 146 -4.3840 2.00000 147 -4.2835 2.00000 148 -4.2835 2.00000 149 -4.1716 2.00000 150 -4.1716 2.00000 151 -4.1001 2.00000 152 -4.1001 2.00000 153 -3.7605 2.00000 154 -3.7605 2.00000 155 -2.7813 2.00000 156 -2.7813 2.00000 157 -2.6664 2.00000 158 -2.6664 2.00000 159 -2.4534 2.00000 160 -2.4534 2.00000 161 -0.7833 0.00000 162 -0.7833 0.00000 163 0.6481 0.00000 164 0.6481 0.00000 165 1.5420 0.00000 166 1.5420 0.00000 167 1.7252 0.00000 168 1.7252 0.00000 169 2.0706 0.00000 170 2.0706 0.00000 171 2.4176 0.00000 172 2.4176 0.00000 173 2.6708 0.00000 174 2.6708 0.00000 175 2.7031 0.00000 176 2.7031 0.00000 177 2.9856 0.00000 178 2.9856 0.00000 179 3.1093 0.00000 180 3.1093 0.00000 181 3.1965 0.00000 182 3.1965 0.00000 183 3.3360 0.00000 184 3.3360 0.00000 185 3.5362 0.00000 186 3.5362 0.00000 187 3.6597 0.00000 188 3.6597 0.00000 189 3.8398 0.00000 190 3.8398 0.00000 191 4.0162 0.00000 192 4.0162 0.00000 193 4.3112 0.00000 194 4.3112 0.00000 195 4.4088 0.00000 196 4.4088 0.00000 197 4.5283 0.00000 198 4.5283 0.00000 199 4.6316 0.00000 200 4.6316 0.00000 201 4.8340 0.00000 202 4.8340 0.00000 203 4.9623 0.00000 204 4.9623 0.00000 205 5.0565 0.00000 206 5.0565 0.00000 207 5.2223 0.00000 208 5.2223 0.00000 209 5.3312 0.00000 210 5.3312 0.00000 211 5.4385 0.00000 212 5.4385 0.00000 213 5.5838 0.00000 214 5.5838 0.00000 215 5.6406 0.00000 216 5.6406 0.00000 217 5.7868 0.00000 218 5.7868 0.00000 219 5.9116 0.00000 220 5.9116 0.00000 221 5.9701 0.00000 222 5.9701 0.00000 223 6.0657 0.00000 224 6.0657 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4832 2.00000 2 -28.4820 2.00000 3 -26.0837 2.00000 4 -26.0801 2.00000 5 -25.6139 2.00000 6 -25.5876 2.00000 7 -25.5281 2.00000 8 -25.4850 2.00000 9 -25.1771 2.00000 10 -25.1690 2.00000 11 -25.0756 2.00000 12 -25.0706 2.00000 13 -24.9654 2.00000 14 -24.9580 2.00000 15 -24.6372 2.00000 16 -24.6182 2.00000 17 -24.3640 2.00000 18 -24.3376 2.00000 19 -24.1699 2.00000 20 -24.1594 2.00000 21 -24.0313 2.00000 22 -24.0075 2.00000 23 -23.2261 2.00000 24 -23.2108 2.00000 25 -23.0359 2.00000 26 -23.0346 2.00000 27 -22.3677 2.00000 28 -22.3528 2.00000 29 -22.0158 2.00000 30 -21.9801 2.00000 31 -21.6715 2.00000 32 -21.6473 2.00000 33 -21.5846 2.00000 34 -21.4437 2.00000 35 -20.8906 2.00000 36 -20.7724 2.00000 37 -20.6893 2.00000 38 -20.6185 2.00000 39 -20.5840 2.00000 40 -20.5390 2.00000 41 -14.6947 2.00000 42 -14.6597 2.00000 43 -13.8421 2.00000 44 -13.8343 2.00000 45 -13.7072 2.00000 46 -13.6590 2.00000 47 -13.3643 2.00000 48 -13.3561 2.00000 49 -13.0372 2.00000 50 -13.0122 2.00000 51 -12.7663 2.00000 52 -12.7348 2.00000 53 -12.4638 2.00000 54 -12.4500 2.00000 55 -11.8052 2.00000 56 -11.7042 2.00000 57 -11.6551 2.00000 58 -11.5973 2.00000 59 -11.4116 2.00000 60 -11.2864 2.00000 61 -11.1625 2.00000 62 -11.1248 2.00000 63 -11.1226 2.00000 64 -11.0286 2.00000 65 -10.7836 2.00000 66 -10.7198 2.00000 67 -10.6434 2.00000 68 -10.6399 2.00000 69 -10.5259 2.00000 70 -10.3469 2.00000 71 -10.2681 2.00000 72 -10.2282 2.00000 73 -10.2073 2.00000 74 -10.1290 2.00000 75 -10.0623 2.00000 76 -10.0519 2.00000 77 -9.9308 2.00000 78 -9.8976 2.00000 79 -9.8615 2.00000 80 -9.8008 2.00000 81 -9.6237 2.00000 82 -9.6133 2.00000 83 -9.5147 2.00000 84 -9.4365 2.00000 85 -9.2734 2.00000 86 -9.0642 2.00000 87 -8.6832 2.00000 88 -8.6694 2.00000 89 -8.5842 2.00000 90 -8.5732 2.00000 91 -8.4556 2.00000 92 -8.4326 2.00000 93 -8.2831 2.00000 94 -8.2504 2.00000 95 -8.1767 2.00000 96 -8.1752 2.00000 97 -8.1204 2.00000 98 -8.0989 2.00000 99 -8.0915 2.00000 100 -8.0323 2.00000 101 -8.0271 2.00000 102 -7.9109 2.00000 103 -7.9006 2.00000 104 -7.8196 2.00000 105 -7.7603 2.00000 106 -7.7315 2.00000 107 -7.7137 2.00000 108 -7.6930 2.00000 109 -7.6054 2.00000 110 -7.5901 2.00000 111 -7.5437 2.00000 112 -7.5272 2.00000 113 -7.5199 2.00000 114 -7.4764 2.00000 115 -7.3651 2.00000 116 -7.2866 2.00000 117 -7.1177 2.00000 118 -7.0445 2.00000 119 -6.9818 2.00000 120 -6.8548 2.00000 121 -6.6803 2.00000 122 -6.6732 2.00000 123 -6.6233 2.00000 124 -6.5319 2.00000 125 -6.4420 2.00000 126 -6.4115 2.00000 127 -6.3310 2.00000 128 -6.3299 2.00000 129 -6.1318 2.00000 130 -6.1117 2.00000 131 -6.0310 2.00000 132 -6.0253 2.00000 133 -5.4368 2.00000 134 -5.3642 2.00000 135 -5.3031 2.00000 136 -5.2065 2.00000 137 -5.1759 2.00000 138 -5.1407 2.00000 139 -4.9652 2.00000 140 -4.8802 2.00000 141 -4.7221 2.00000 142 -4.7040 2.00000 143 -4.6450 2.00000 144 -4.6085 2.00000 145 -4.4868 2.00000 146 -4.3687 2.00000 147 -4.2719 2.00000 148 -4.2499 2.00000 149 -4.1891 2.00000 150 -4.1650 2.00000 151 -4.1271 2.00000 152 -4.0019 2.00000 153 -3.7704 2.00000 154 -3.7245 2.00000 155 -2.7875 2.00000 156 -2.7744 2.00000 157 -2.7038 2.00000 158 -2.6214 2.00000 159 -2.4736 2.00000 160 -2.4266 2.00000 161 -0.4925 0.00000 162 -0.4764 0.00000 163 0.5050 0.00000 164 0.5816 0.00000 165 1.1636 0.00000 166 1.2308 0.00000 167 1.7915 0.00000 168 1.9588 0.00000 169 2.1344 0.00000 170 2.1825 0.00000 171 2.3329 0.00000 172 2.5026 0.00000 173 2.6031 0.00000 174 2.6272 0.00000 175 2.7992 0.00000 176 2.8249 0.00000 177 2.9074 0.00000 178 3.0155 0.00000 179 3.1469 0.00000 180 3.1897 0.00000 181 3.2631 0.00000 182 3.3242 0.00000 183 3.3952 0.00000 184 3.4066 0.00000 185 3.4867 0.00000 186 3.5864 0.00000 187 3.6513 0.00000 188 3.7058 0.00000 189 3.7589 0.00000 190 3.7910 0.00000 191 3.9895 0.00000 192 4.0372 0.00000 193 4.1870 0.00000 194 4.2558 0.00000 195 4.3349 0.00000 196 4.4325 0.00000 197 4.5820 0.00000 198 4.5833 0.00000 199 4.6878 0.00000 200 4.7169 0.00000 201 4.8369 0.00000 202 4.8619 0.00000 203 4.8965 0.00000 204 4.9318 0.00000 205 5.0277 0.00000 206 5.0685 0.00000 207 5.1881 0.00000 208 5.2034 0.00000 209 5.3047 0.00000 210 5.3870 0.00000 211 5.4387 0.00000 212 5.4925 0.00000 213 5.5560 0.00000 214 5.5563 0.00000 215 5.5875 0.00000 216 5.6076 0.00000 217 5.6835 0.00000 218 5.7269 0.00000 219 5.7387 0.00000 220 5.8160 0.00000 221 5.8225 0.00000 222 5.9043 0.00000 223 5.9549 0.00000 224 5.9939 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.001 0.001 -0.001 0.002 0.004 -0.004 9.685 30.969 0.003 0.007 -0.007 0.007 0.016 -0.014 0.001 0.003 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.001 0.007 -0.001 6.913 0.001 -0.001 10.348 0.002 -0.001 -0.007 -0.001 0.001 6.913 -0.002 0.002 10.348 0.002 0.007 10.348 -0.001 -0.002 14.568 -0.003 -0.003 0.004 0.016 -0.001 10.348 0.002 -0.003 14.569 0.003 -0.004 -0.014 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.003 -0.004 0.001 0.003 -0.005 0.001 0.004 -0.001 -0.003 0.005 0.003 0.001 0.006 0.003 0.001 0.000 0.001 -0.001 0.006 0.002 -0.001 0.007 0.002 0.001 0.003 0.001 -0.005 0.006 0.001 -0.006 0.007 -0.000 -0.001 -0.001 0.000 -0.004 -0.001 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.012 -0.035 0.024 0.001 0.004 -0.004 0.007 0.020 -0.008 -0.019 0.017 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 -0.012 0.000 0.095 0.010 0.004 -0.010 -0.001 -0.001 0.000 -0.001 -0.001 -0.007 -0.008 -0.035 0.001 0.010 0.100 -0.011 -0.001 -0.011 0.001 -0.008 -0.005 0.001 0.013 -0.006 0.024 -0.002 0.004 -0.011 0.115 -0.001 0.001 -0.013 -0.010 -0.006 0.005 -0.015 0.006 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.007 -0.001 0.000 -0.008 -0.010 0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.004 0.020 -0.001 -0.001 -0.005 -0.006 0.000 0.000 0.001 0.008 0.017 0.004 0.006 0.010 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.001 0.007 -0.019 0.001 -0.007 0.013 -0.015 0.001 -0.002 0.002 0.012 0.006 -0.001 0.044 -0.014 0.017 -0.001 -0.008 -0.006 0.006 0.001 0.001 -0.001 0.004 0.010 0.007 -0.014 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288137 Edisp (eV): -5.45894 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81889.91030 82353.40913-88992.62394 -409.84434 247.56449 569.09265 Hartree 86626.92934 86986.95539-81126.87205 -275.79324 101.40952 329.17507 E(xc) -1471.35213 -1470.73852 -1474.13024 -0.69004 0.58603 1.67897 Local ************************165754.86655 675.16373 -307.73277 -855.09277 n-local -841.54264 -836.14836 -859.34989 -1.48473 -1.88289 1.93444 augment 207.70757 208.06136 219.93195 0.49040 -2.73333 -2.59522 Kinetic 6079.31296 6075.12305 6270.39002 9.95525 -36.11262 -43.92369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79689 -6.89258 -5.88888 0.13169 -0.10283 0.08752 ------------------------------------------------------------------------------------- Total 6.20771 2.42273 -0.93784 -2.07127 0.99560 0.35697 in kB 5.35851 2.09131 -0.80954 -1.78793 0.85940 0.30813 external pressure = 2.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+01 -.496E+01 0.154E+03 -.263E+01 0.457E+01 -.155E+03 -.872E+00 0.427E+00 0.119E+01 0.281E-03 -.380E-03 -.611E-02 0.343E+01 -.496E+01 0.154E+03 -.263E+01 0.457E+01 -.155E+03 -.872E+00 0.427E+00 0.119E+01 0.281E-03 -.380E-03 -.611E-02 -.457E+01 0.115E+01 -.287E+03 0.443E+01 -.171E+01 0.286E+03 0.202E+00 0.544E+00 0.103E+01 0.943E-04 0.136E-03 0.462E-02 -.457E+01 0.115E+01 -.287E+03 0.443E+01 -.171E+01 0.286E+03 0.202E+00 0.544E+00 0.103E+01 0.943E-04 0.136E-03 0.462E-02 -.703E+00 -.199E+01 -.299E+03 0.644E+00 0.375E+01 0.293E+03 0.850E-01 -.121E+01 0.553E+01 -.826E-03 -.484E-04 -.690E-03 -.695E+01 0.216E+01 0.995E+03 0.542E+01 -.324E+01 -.999E+03 0.158E+01 0.113E+01 0.412E+01 -.144E-02 0.234E-02 -.842E-02 -.703E+00 -.199E+01 -.299E+03 0.644E+00 0.375E+01 0.293E+03 0.850E-01 -.121E+01 0.553E+01 -.826E-03 -.484E-04 -.690E-03 -.695E+01 0.216E+01 0.995E+03 0.542E+01 -.324E+01 -.999E+03 0.158E+01 0.113E+01 0.412E+01 -.144E-02 0.234E-02 -.842E-02 -.191E+03 0.124E+03 -.231E+03 0.228E+03 -.147E+03 0.224E+03 -.364E+02 0.232E+02 0.683E+01 -.360E-02 0.550E-02 -.161E-04 0.216E+03 -.102E+03 0.122E+04 -.253E+03 0.121E+03 -.125E+04 0.370E+02 -.196E+02 0.263E+02 -.554E-02 -.561E-02 -.300E-02 -.191E+03 0.124E+03 -.231E+03 0.228E+03 -.147E+03 0.224E+03 -.364E+02 0.232E+02 0.683E+01 -.360E-02 0.550E-02 -.161E-04 0.216E+03 -.102E+03 0.122E+04 -.253E+03 0.121E+03 -.125E+04 0.370E+02 -.196E+02 0.263E+02 -.554E-02 -.561E-02 -.300E-02 0.122E+02 -.785E+02 -.891E+03 -.134E+02 0.882E+02 0.922E+03 0.109E+01 -.973E+01 -.305E+02 -.829E-03 0.134E-02 0.793E-02 -.357E+02 0.230E+03 0.123E+04 0.424E+02 -.271E+03 -.126E+04 -.671E+01 0.409E+02 0.276E+02 0.377E-02 -.206E-02 -.895E-02 0.122E+02 -.785E+02 -.891E+03 -.134E+02 0.882E+02 0.922E+03 0.109E+01 -.973E+01 -.305E+02 -.829E-03 0.134E-02 0.793E-02 -.357E+02 0.230E+03 0.123E+04 0.424E+02 -.271E+03 -.126E+04 -.671E+01 0.409E+02 0.276E+02 0.377E-02 -.206E-02 -.895E-02 -.236E+02 -.213E+03 -.108E+01 0.284E+02 0.255E+03 -.269E+02 -.491E+01 -.420E+02 0.282E+02 -.102E-02 0.922E-02 -.372E-02 0.787E+02 0.769E+02 0.443E+03 -.870E+02 -.872E+02 -.411E+03 0.833E+01 0.103E+02 -.321E+02 0.299E-02 -.587E-02 -.134E-01 -.236E+02 -.213E+03 -.108E+01 0.284E+02 0.255E+03 -.269E+02 -.491E+01 -.420E+02 0.282E+02 -.102E-02 0.922E-02 -.372E-02 0.787E+02 0.769E+02 0.443E+03 -.870E+02 -.872E+02 -.411E+03 0.833E+01 0.103E+02 -.321E+02 0.299E-02 -.587E-02 -.134E-01 0.171E+03 0.135E+03 -.178E+03 -.205E+03 -.160E+03 0.164E+03 0.348E+02 0.249E+02 0.140E+02 -.849E-03 0.292E-02 -.543E-02 -.219E+03 -.129E+03 0.104E+04 0.251E+03 0.153E+03 -.105E+04 -.324E+02 -.238E+02 0.729E+01 0.251E-04 0.281E-02 -.925E-02 0.171E+03 0.135E+03 -.178E+03 -.205E+03 -.160E+03 0.164E+03 0.348E+02 0.249E+02 0.140E+02 -.849E-03 0.292E-02 -.543E-02 -.219E+03 -.129E+03 0.104E+04 0.251E+03 0.153E+03 -.105E+04 -.324E+02 -.238E+02 0.729E+01 0.251E-04 0.281E-02 -.925E-02 -.156E+01 -.142E+02 0.171E+03 -.163E+02 -.121E+01 -.200E+03 0.177E+02 0.156E+02 0.291E+02 -.732E-02 -.576E-02 -.763E-02 0.190E+02 0.132E+02 0.654E+03 -.190E+02 -.134E+02 -.623E+03 -.218E+00 0.453E+00 -.312E+02 0.129E-01 -.127E-01 -.185E-01 -.156E+01 -.142E+02 0.171E+03 -.163E+02 -.121E+01 -.200E+03 0.177E+02 0.156E+02 0.291E+02 -.732E-02 -.576E-02 -.763E-02 0.190E+02 0.132E+02 0.654E+03 -.190E+02 -.134E+02 -.623E+03 -.218E+00 0.453E+00 -.312E+02 0.129E-01 -.127E-01 -.185E-01 -.238E+02 0.700E+02 0.129E+03 0.489E+02 -.992E+02 -.112E+03 -.251E+02 0.292E+02 -.168E+02 -.654E-02 0.326E-02 -.265E-01 0.561E+02 -.483E+02 0.782E+03 -.832E+02 0.597E+02 -.775E+03 0.269E+02 -.114E+02 -.708E+01 0.216E-02 -.152E-03 -.103E-01 -.238E+02 0.700E+02 0.129E+03 0.489E+02 -.992E+02 -.112E+03 -.251E+02 0.292E+02 -.168E+02 -.654E-02 0.326E-02 -.265E-01 0.561E+02 -.483E+02 0.782E+03 -.832E+02 0.597E+02 -.775E+03 0.269E+02 -.114E+02 -.708E+01 0.216E-02 -.152E-03 -.103E-01 0.564E+02 -.266E+02 0.180E+03 -.801E+02 0.393E+02 -.152E+03 0.237E+02 -.126E+02 -.282E+02 -.601E-02 -.337E-02 -.204E-01 -.530E+02 -.181E+02 0.490E+03 0.411E+02 0.511E+01 -.461E+03 0.120E+02 0.129E+02 -.290E+02 0.331E-02 0.610E-02 -.177E-01 0.564E+02 -.266E+02 0.180E+03 -.801E+02 0.393E+02 -.152E+03 0.237E+02 -.126E+02 -.282E+02 -.601E-02 -.337E-02 -.204E-01 -.530E+02 -.181E+02 0.490E+03 0.411E+02 0.511E+01 -.461E+03 0.120E+02 0.129E+02 -.290E+02 0.331E-02 0.610E-02 -.177E-01 -.274E+01 -.319E+01 -.814E+03 -.144E+02 0.578E+01 0.842E+03 0.172E+02 -.252E+01 -.282E+02 0.735E-03 -.195E-02 0.120E-01 0.468E+02 -.529E+01 -.110E+04 -.666E+02 0.204E+02 0.113E+04 0.198E+02 -.151E+02 -.310E+02 -.657E-02 -.689E-03 0.199E-01 -.274E+01 -.319E+01 -.814E+03 -.144E+02 0.578E+01 0.842E+03 0.172E+02 -.252E+01 -.282E+02 0.735E-03 -.195E-02 0.120E-01 0.468E+02 -.529E+01 -.110E+04 -.666E+02 0.204E+02 0.113E+04 0.198E+02 -.151E+02 -.310E+02 -.657E-02 -.689E-03 0.199E-01 -.339E+01 -.238E+01 -.738E+03 0.214E+02 0.538E+01 0.764E+03 -.180E+02 -.294E+01 -.266E+02 0.961E-04 0.461E-02 0.114E-01 -.361E+02 0.760E+01 -.109E+04 0.552E+02 0.135E+02 0.112E+04 -.192E+02 -.212E+02 -.239E+02 0.131E-02 0.185E-02 0.106E-01 -.339E+01 -.238E+01 -.738E+03 0.214E+02 0.538E+01 0.764E+03 -.180E+02 -.294E+01 -.266E+02 0.961E-04 0.461E-02 0.114E-01 -.361E+02 0.760E+01 -.109E+04 0.552E+02 0.135E+02 0.112E+04 -.192E+02 -.212E+02 -.239E+02 0.131E-02 0.185E-02 0.106E-01 -.546E+02 -.637E+01 -.114E+04 0.939E+02 -.291E+01 0.112E+04 -.392E+02 0.914E+01 0.143E+02 0.537E-02 -.730E-02 0.229E-01 0.615E+01 -.103E+02 -.401E+03 -.476E+01 0.257E+02 0.426E+03 -.146E+01 -.153E+02 -.252E+02 -.909E-03 0.488E-02 -.546E-02 -.546E+02 -.637E+01 -.114E+04 0.939E+02 -.291E+01 0.112E+04 -.392E+02 0.914E+01 0.143E+02 0.537E-02 -.730E-02 0.229E-01 0.615E+01 -.103E+02 -.401E+03 -.476E+01 0.257E+02 0.426E+03 -.146E+01 -.153E+02 -.252E+02 -.909E-03 0.488E-02 -.546E-02 0.501E+01 -.679E+02 -.823E+01 -.634E+01 0.753E+02 0.114E+02 0.145E+01 -.757E+01 -.318E+01 -.676E-04 -.189E-03 -.232E-02 -.474E+01 0.234E+02 0.174E+03 0.709E+01 -.279E+02 -.178E+03 -.234E+01 0.441E+01 0.424E+01 0.321E-03 0.674E-04 -.157E-02 0.501E+01 -.679E+02 -.823E+01 -.634E+01 0.753E+02 0.114E+02 0.145E+01 -.757E+01 -.318E+01 -.676E-04 -.189E-03 -.232E-02 -.474E+01 0.234E+02 0.174E+03 0.709E+01 -.279E+02 -.178E+03 -.234E+01 0.441E+01 0.424E+01 0.321E-03 0.674E-04 -.157E-02 -.481E+02 0.203E+02 -.147E+02 0.543E+02 -.239E+02 0.186E+02 -.618E+01 0.369E+01 -.389E+01 -.320E-03 -.110E-03 -.207E-02 0.210E+02 -.120E+02 0.176E+03 -.245E+02 0.153E+02 -.180E+03 0.354E+01 -.341E+01 0.426E+01 0.278E-03 -.161E-03 -.224E-02 -.481E+02 0.203E+02 -.147E+02 0.543E+02 -.239E+02 0.186E+02 -.618E+01 0.369E+01 -.389E+01 -.320E-03 -.110E-03 -.207E-02 0.210E+02 -.120E+02 0.176E+03 -.245E+02 0.153E+02 -.180E+03 0.354E+01 -.341E+01 0.426E+01 0.278E-03 -.161E-03 -.224E-02 0.538E+02 0.240E+02 0.898E+02 -.594E+02 -.252E+02 -.953E+02 0.563E+01 0.127E+01 0.554E+01 0.198E-04 0.459E-03 -.326E-02 -.360E+02 -.207E+02 0.107E+03 0.427E+02 0.245E+02 -.106E+03 -.653E+01 -.367E+01 -.119E+01 -.817E-04 -.782E-05 -.239E-02 0.538E+02 0.240E+02 0.898E+02 -.594E+02 -.252E+02 -.953E+02 0.563E+01 0.127E+01 0.554E+01 0.198E-04 0.459E-03 -.326E-02 -.360E+02 -.207E+02 0.107E+03 0.427E+02 0.245E+02 -.106E+03 -.653E+01 -.367E+01 -.119E+01 -.817E-04 -.782E-05 -.239E-02 0.108E+02 -.619E+02 -.639E+01 -.121E+02 0.696E+02 0.886E+01 0.126E+01 -.777E+01 -.243E+01 -.423E-03 0.434E-03 -.303E-02 -.118E+02 0.319E+02 0.197E+03 0.129E+02 -.382E+02 -.201E+03 -.111E+01 0.617E+01 0.469E+01 -.688E-04 -.158E-03 -.202E-02 0.108E+02 -.619E+02 -.639E+01 -.121E+02 0.696E+02 0.886E+01 0.126E+01 -.777E+01 -.243E+01 -.423E-03 0.434E-03 -.303E-02 -.118E+02 0.319E+02 0.197E+03 0.129E+02 -.382E+02 -.201E+03 -.111E+01 0.617E+01 0.469E+01 -.688E-04 -.158E-03 -.202E-02 -.732E+02 -.129E+02 0.628E+02 0.811E+02 0.135E+02 -.648E+02 -.782E+01 -.736E+00 0.201E+01 -.195E-03 -.935E-04 -.326E-02 0.422E+01 -.658E+01 0.155E+03 -.778E+01 0.711E+01 -.160E+03 0.361E+01 -.520E+00 0.467E+01 -.134E-03 0.214E-03 -.267E-02 -.732E+02 -.129E+02 0.628E+02 0.811E+02 0.135E+02 -.648E+02 -.782E+01 -.736E+00 0.201E+01 -.195E-03 -.935E-04 -.326E-02 0.422E+01 -.658E+01 0.155E+03 -.778E+01 0.711E+01 -.160E+03 0.361E+01 -.520E+00 0.467E+01 -.134E-03 0.214E-03 -.267E-02 0.270E+02 0.282E+02 0.805E+02 -.291E+02 -.327E+02 -.844E+02 0.201E+01 0.439E+01 0.388E+01 -.232E-03 0.491E-04 -.303E-02 -.585E+02 -.330E+02 0.115E+03 0.652E+02 0.367E+02 -.117E+03 -.671E+01 -.378E+01 0.205E+01 -.579E-04 -.118E-03 -.279E-02 0.270E+02 0.282E+02 0.805E+02 -.291E+02 -.327E+02 -.844E+02 0.201E+01 0.439E+01 0.388E+01 -.232E-03 0.491E-04 -.303E-02 -.585E+02 -.330E+02 0.115E+03 0.652E+02 0.367E+02 -.117E+03 -.671E+01 -.378E+01 0.205E+01 -.579E-04 -.118E-03 -.279E-02 0.435E+00 -.201E+02 -.499E+02 -.137E+01 0.243E+02 0.443E+02 0.951E+00 -.425E+01 0.553E+01 0.125E-04 -.198E-03 0.981E-03 0.219E+02 0.592E+02 -.136E+03 -.226E+02 -.660E+02 0.133E+03 0.675E+00 0.686E+01 0.334E+01 -.166E-03 0.782E-04 0.249E-02 0.435E+00 -.201E+02 -.499E+02 -.137E+01 0.243E+02 0.443E+02 0.951E+00 -.425E+01 0.553E+01 0.125E-04 -.198E-03 0.981E-03 0.219E+02 0.592E+02 -.136E+03 -.226E+02 -.660E+02 0.133E+03 0.675E+00 0.686E+01 0.334E+01 -.166E-03 0.782E-04 0.249E-02 -.474E+02 0.157E+02 -.114E+03 0.534E+02 -.199E+02 0.112E+03 -.599E+01 0.417E+01 0.139E+01 -.159E-03 0.481E-04 0.145E-02 -.473E+02 -.200E+02 -.150E+03 0.536E+02 0.224E+02 0.147E+03 -.623E+01 -.241E+01 0.306E+01 -.268E-03 0.151E-04 0.238E-02 -.474E+02 0.157E+02 -.114E+03 0.534E+02 -.199E+02 0.112E+03 -.599E+01 0.417E+01 0.139E+01 -.159E-03 0.481E-04 0.145E-02 -.473E+02 -.200E+02 -.150E+03 0.536E+02 0.224E+02 0.147E+03 -.623E+01 -.241E+01 0.306E+01 -.268E-03 0.151E-04 0.238E-02 0.496E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.101E+03 0.634E+01 0.413E+01 0.133E+01 -.787E-04 0.634E-04 0.121E-02 0.469E+02 -.125E+02 -.145E+03 -.530E+02 0.144E+02 0.142E+03 0.617E+01 -.175E+01 0.346E+01 0.319E-03 -.609E-04 0.217E-02 0.496E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.101E+03 0.634E+01 0.413E+01 0.133E+01 -.787E-04 0.634E-04 0.121E-02 0.469E+02 -.125E+02 -.145E+03 -.530E+02 0.144E+02 0.142E+03 0.617E+01 -.175E+01 0.346E+01 0.319E-03 -.609E-04 0.217E-02 -.336E+01 -.149E+02 -.374E+02 0.455E+01 0.187E+02 0.320E+02 -.123E+01 -.384E+01 0.546E+01 0.236E-05 0.136E-03 0.589E-03 -.155E+02 0.694E+02 -.168E+03 0.159E+02 -.771E+02 0.167E+03 -.397E+00 0.774E+01 0.115E+01 0.300E-04 -.139E-03 0.257E-02 -.336E+01 -.149E+02 -.374E+02 0.455E+01 0.187E+02 0.320E+02 -.123E+01 -.384E+01 0.546E+01 0.236E-05 0.136E-03 0.589E-03 -.155E+02 0.694E+02 -.168E+03 0.159E+02 -.771E+02 0.167E+03 -.397E+00 0.774E+01 0.115E+01 0.300E-04 -.139E-03 0.257E-02 0.324E+02 -.712E+02 -.189E+03 -.361E+02 0.788E+02 0.188E+03 0.366E+01 -.748E+01 0.613E+00 0.273E-03 -.261E-03 0.366E-02 0.395E+02 0.144E+02 -.409E+01 -.461E+02 -.163E+02 0.164E+00 0.664E+01 0.189E+01 0.393E+01 0.368E-03 0.195E-03 -.607E-03 0.324E+02 -.712E+02 -.189E+03 -.361E+02 0.788E+02 0.188E+03 0.366E+01 -.748E+01 0.613E+00 0.273E-03 -.261E-03 0.366E-02 0.395E+02 0.144E+02 -.409E+01 -.461E+02 -.163E+02 0.164E+00 0.664E+01 0.189E+01 0.393E+01 0.368E-03 0.195E-03 -.607E-03 0.461E+02 0.431E+02 -.241E+03 -.507E+02 -.479E+02 0.247E+03 0.463E+01 0.478E+01 -.512E+01 0.479E-03 0.133E-04 0.352E-02 -.332E+02 0.174E+02 -.620E+01 0.394E+02 -.197E+02 0.211E+01 -.632E+01 0.234E+01 0.404E+01 0.165E-04 0.851E-04 -.925E-03 0.461E+02 0.431E+02 -.241E+03 -.507E+02 -.479E+02 0.247E+03 0.463E+01 0.478E+01 -.512E+01 0.479E-03 0.133E-04 0.352E-02 -.332E+02 0.174E+02 -.620E+01 0.394E+02 -.197E+02 0.211E+01 -.632E+01 0.234E+01 0.404E+01 0.165E-04 0.851E-04 -.925E-03 ----------------------------------------------------------------------------------------------- -.233E+02 0.805E+01 0.191E+03 0.533E-12 -.568E-13 -.101E-11 0.233E+02 -.805E+01 -.191E+03 -.170E-01 -.109E-02 -.175E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02918 -0.18195 15.14569 -0.063095 0.043083 0.147024 3.57605 4.76834 15.14569 -0.063095 0.043083 0.147024 6.72005 9.19441 21.20971 0.043465 -0.014953 -0.075889 3.11481 4.24411 21.20971 0.043465 -0.014953 -0.075889 3.15662 8.19076 19.01941 0.026916 0.532662 -0.188520 4.15484 1.30400 12.87128 0.056565 0.059258 -0.157972 6.76185 3.24046 19.01941 0.026916 0.532662 -0.188520 0.54960 6.25430 12.87128 0.056565 0.059258 -0.157972 0.78825 2.43010 18.91730 0.145554 -0.169952 -0.044087 6.62494 6.96635 12.26851 0.231284 -0.055276 0.029661 4.39348 7.38039 18.91730 0.145554 -0.169952 -0.044087 3.01971 2.01606 12.26851 0.231284 -0.055276 0.029661 3.09042 8.67073 20.51779 -0.055665 -0.060789 0.074595 4.44571 0.01906 12.22701 0.032547 0.078776 0.049017 6.69565 3.72043 20.51779 -0.055665 -0.060789 0.074595 0.84047 4.96936 12.22701 0.032547 0.078776 0.049017 3.19957 9.40497 18.22087 -0.085437 -0.285139 0.147312 3.78643 0.98635 14.34964 -0.012493 0.001199 0.061901 6.80481 4.45467 18.22087 -0.085437 -0.285139 0.147312 0.18120 5.93665 14.34964 -0.012493 0.001199 0.061901 1.97813 7.33539 18.76355 -0.037939 -0.043593 0.003491 5.37328 2.19165 12.91738 -0.209300 -0.100234 -0.070669 5.58336 2.38509 18.76355 -0.037939 -0.043593 0.003491 1.76804 7.14194 12.91738 -0.209300 -0.100234 -0.070669 1.19928 0.57901 16.68627 -0.148826 0.177974 0.038601 5.81338 8.64136 14.03365 -0.196518 0.214561 0.009884 4.80452 5.52931 16.68627 -0.148826 0.177974 0.038601 2.20814 3.69106 14.03365 -0.196518 0.214561 0.009884 1.86957 4.96884 16.43735 -0.005771 0.016613 -0.068994 5.08062 4.66572 13.87314 -0.119867 0.005300 0.020994 5.47481 0.01854 16.43735 -0.005771 0.016613 -0.068994 1.47539 9.61601 13.87314 -0.119867 0.005300 0.020994 0.67438 7.83852 15.99537 0.020307 0.037717 0.029807 6.97271 1.94523 14.85176 0.059165 -0.023935 0.019196 4.27961 2.88822 15.99537 0.020307 0.037717 0.029807 3.36748 6.89552 14.85176 0.059165 -0.023935 0.019196 1.11184 0.58238 20.78488 0.004587 0.060817 -0.063470 0.98052 7.81111 21.94337 0.043037 0.023727 -0.011378 4.71707 5.53268 20.78488 0.004587 0.060817 -0.063470 4.58576 2.86082 21.94337 0.043037 0.023727 -0.011378 1.54291 5.52340 20.55197 -0.001671 0.042761 -0.011111 1.61812 3.00934 21.96336 -0.044117 -0.063499 0.027080 5.14814 0.57311 20.55197 -0.001671 0.042761 -0.011111 5.22335 7.95964 21.96336 -0.044117 -0.063499 0.027080 2.89825 5.33471 23.05643 -0.003147 -0.131812 0.056392 3.21222 3.44059 19.36169 -0.059827 -0.003392 0.007201 6.50349 0.38442 23.05643 -0.003147 -0.131812 0.056392 6.81746 8.39089 19.36169 -0.059827 -0.003392 0.007201 1.04800 1.45987 17.07531 0.099656 -0.182749 -0.085741 6.18666 7.95986 13.37715 0.028007 -0.118991 -0.077303 4.65323 6.41016 17.07531 0.099656 -0.182749 -0.085741 2.58142 3.00957 13.37715 0.028007 -0.118991 -0.077303 1.93652 0.15526 17.16934 0.045651 0.028268 0.041821 5.26277 9.18578 13.36657 0.026142 -0.108039 0.035799 5.54176 5.10556 17.16934 0.045651 0.028268 0.041821 1.65753 4.23548 13.36657 0.026142 -0.108039 0.035799 1.16586 4.82966 15.75702 0.012203 0.124676 -0.017806 5.94236 5.13221 14.02084 0.138809 0.138331 0.079222 4.77110 9.77995 15.75702 0.012203 0.124676 -0.017806 2.33712 0.18191 14.02084 0.138809 0.138331 0.079222 1.71111 5.89435 16.71356 0.013055 -0.052110 0.015678 5.23709 3.88341 13.29012 -0.058529 -0.176925 -0.082256 5.31634 0.94406 16.71356 0.013055 -0.052110 0.015678 1.63186 8.83371 13.29012 -0.058529 -0.176925 -0.082256 1.62062 7.92189 15.74748 0.059554 -0.038118 -0.009068 6.34634 2.04095 14.03388 0.022054 0.005218 -0.032207 5.22585 2.97159 15.74748 0.059554 -0.038118 -0.009068 2.74110 6.99124 14.03388 0.022054 0.005218 -0.032207 0.37100 7.10798 15.33482 -0.041321 -0.047282 -0.022783 0.58989 2.41308 14.58780 -0.013621 -0.049432 -0.004534 3.97624 2.15768 15.33482 -0.041321 -0.047282 -0.022783 4.19513 7.36338 14.58780 -0.013621 -0.049432 -0.004534 0.98308 1.18903 19.98665 0.002902 -0.022340 0.007568 0.89974 6.92584 21.49896 -0.005654 -0.017322 -0.005587 4.58832 6.13933 19.98665 0.002902 -0.022340 0.007568 4.50498 1.97554 21.49896 -0.005654 -0.017322 -0.005587 1.91352 0.02232 20.58456 -0.008750 0.005898 -0.030037 1.82597 8.12999 21.51165 -0.000883 0.010841 0.028090 5.51875 4.97261 20.58456 -0.008750 0.005898 -0.030037 5.43120 3.17969 21.51165 -0.000883 0.010841 0.028090 0.72799 4.98911 20.36856 0.030205 0.010226 -0.010579 0.77313 3.23947 21.47591 0.004549 0.059538 0.061242 4.33323 0.03882 20.36856 0.030205 0.010226 -0.010579 4.37837 8.18977 21.47591 0.004549 0.059538 0.061242 1.71832 6.10070 19.73398 -0.028382 -0.059005 0.068917 1.66489 2.03363 21.80509 0.015021 0.057273 -0.006684 5.32355 1.15040 19.73398 -0.028382 -0.059005 0.068917 5.27012 6.98392 21.80509 0.015021 0.057273 -0.006684 2.45010 6.19920 22.99326 -0.027169 0.070841 -0.034599 2.39286 3.19759 18.86818 0.088527 0.034439 0.028445 6.05534 1.24891 22.99326 -0.027169 0.070841 -0.034599 5.99810 8.14789 18.86818 0.088527 0.034439 0.028445 -1.26404 -0.15025 23.65086 0.042948 -0.027272 0.035402 0.39894 8.09010 18.85155 -0.064727 0.012166 -0.013065 2.34119 4.80004 23.65086 0.042948 -0.027272 0.035402 4.00418 3.13981 18.85155 -0.064727 0.012166 -0.013065 ----------------------------------------------------------------------------------- total drift: 0.007008 -0.000897 0.002870 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0973696548 eV energy without entropy= -505.0973696548 energy(sigma->0) = -505.09736965 d Force =-0.3015226E-02[-0.146E-01, 0.859E-02] d Energy =-0.3017478E-02 0.225E-05 d Force = 0.1163771E+02[ 0.120E+02, 0.113E+02] d Ewald = 0.1163882E+02-0.110E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1116901E-01 (-0.9813433E+00) number of electron 319.9999974 magnetization augmentation part 24.2964731 magnetization free energy = -0.499627255998E+03 energy without entropy= -0.499627255998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1817982E-01 (-0.1958161E-01) number of electron 319.9999974 magnetization augmentation part 24.2946228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 0.9927 free energy = -0.499645435818E+03 energy without entropy= -0.499645435818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1022211E-02 (-0.3700004E-03) number of electron 319.9999974 magnetization augmentation part 24.2944916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 1.0098 1.9813 free energy = -0.499644413607E+03 energy without entropy= -0.499644413607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1802660E-03 (-0.2853775E-03) number of electron 319.9999974 magnetization augmentation part 24.2951574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.1981 0.9875 0.9875 free energy = -0.499644233341E+03 energy without entropy= -0.499644233341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1353702E-04 (-0.5783657E-04) number of electron 319.9999974 magnetization augmentation part 24.2948931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.4843 1.0917 1.0917 0.8053 free energy = -0.499644219803E+03 energy without entropy= -0.499644219803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 500( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8785850E-05 (-0.8600442E-05) number of electron 319.9999974 magnetization augmentation part 24.2948931 magnetization free energy = -0.499644228589E+03 energy without entropy= -0.499644228589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6071 2 -41.6071 3 -44.6209 4 -44.6209 5-100.0329 6 -96.5218 7-100.0329 8 -96.5218 9 -79.7854 10 -76.0285 11 -79.7854 12 -76.0285 13 -80.1426 14 -76.0187 15 -80.1426 16 -76.0187 17 -79.3491 18 -76.5098 19 -79.3491 20 -76.5098 21 -79.7629 22 -76.3467 23 -79.7629 24 -76.3467 25 -78.5100 26 -76.8662 27 -78.5100 28 -76.8662 29 -78.3366 30 -76.9239 31 -78.3366 32 -76.9239 33 -77.6646 34 -77.3974 35 -77.6646 36 -77.3974 37 -80.7122 38 -80.6641 39 -80.7122 40 -80.6641 41 -80.6681 42 -80.5928 43 -80.6681 44 -80.5928 45 -81.3449 46 -79.8404 47 -81.3449 48 -79.8404 49 -42.4817 50 -39.7698 51 -42.4817 52 -39.7698 53 -42.2255 54 -39.7914 55 -42.2255 56 -39.7914 57 -41.7464 58 -40.2655 59 -41.7464 60 -40.2655 61 -42.1657 62 -40.2726 63 -42.1657 64 -40.2726 65 -41.6271 66 -39.9736 67 -41.6271 68 -39.9736 69 -40.3042 70 -41.0623 71 -40.3042 72 -41.0623 73 -43.6597 74 -44.1544 75 -43.6597 76 -44.1544 77 -44.0689 78 -44.0190 79 -44.0689 80 -44.0190 81 -44.1616 82 -43.8950 83 -44.1616 84 -43.8950 85 -43.4851 86 -44.1369 87 -43.4851 88 -44.1369 89 -45.0807 90 -43.2467 91 -45.0807 92 -43.2467 93 -45.1561 94 -43.1639 95 -45.1561 96 -43.1639 E-fermi : -2.1680 XC(G=0): -4.2138 alpha+bet : -3.1374 Fermi energy: -2.1679777022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5013 2.00000 2 -28.4826 2.00000 3 -26.0731 2.00000 4 -26.0509 2.00000 5 -25.6564 2.00000 6 -25.5743 2.00000 7 -25.4746 2.00000 8 -25.4062 2.00000 9 -25.4010 2.00000 10 -25.1585 2.00000 11 -25.0489 2.00000 12 -24.9999 2.00000 13 -24.9901 2.00000 14 -24.9647 2.00000 15 -24.5660 2.00000 16 -24.5485 2.00000 17 -24.3850 2.00000 18 -24.3547 2.00000 19 -24.2830 2.00000 20 -24.2610 2.00000 21 -24.0760 2.00000 22 -23.9959 2.00000 23 -23.2549 2.00000 24 -23.2282 2.00000 25 -23.0648 2.00000 26 -23.0640 2.00000 27 -22.3650 2.00000 28 -22.3498 2.00000 29 -21.9733 2.00000 30 -21.9709 2.00000 31 -21.6902 2.00000 32 -21.6346 2.00000 33 -21.5517 2.00000 34 -21.4555 2.00000 35 -20.9163 2.00000 36 -20.7526 2.00000 37 -20.7193 2.00000 38 -20.6115 2.00000 39 -20.5814 2.00000 40 -20.5272 2.00000 41 -14.7755 2.00000 42 -14.4172 2.00000 43 -13.9007 2.00000 44 -13.8116 2.00000 45 -13.7509 2.00000 46 -13.7069 2.00000 47 -13.4714 2.00000 48 -13.1448 2.00000 49 -12.8855 2.00000 50 -12.8002 2.00000 51 -12.7901 2.00000 52 -12.7398 2.00000 53 -12.5682 2.00000 54 -12.5445 2.00000 55 -11.9299 2.00000 56 -11.8284 2.00000 57 -11.7105 2.00000 58 -11.6495 2.00000 59 -11.6405 2.00000 60 -11.2310 2.00000 61 -11.1483 2.00000 62 -11.0825 2.00000 63 -11.0687 2.00000 64 -11.0355 2.00000 65 -10.8477 2.00000 66 -10.7331 2.00000 67 -10.6782 2.00000 68 -10.6133 2.00000 69 -10.5045 2.00000 70 -10.5036 2.00000 71 -10.3296 2.00000 72 -10.2756 2.00000 73 -10.2663 2.00000 74 -10.1927 2.00000 75 -10.1669 2.00000 76 -9.9572 2.00000 77 -9.9161 2.00000 78 -9.8824 2.00000 79 -9.8196 2.00000 80 -9.7052 2.00000 81 -9.6813 2.00000 82 -9.6079 2.00000 83 -9.5534 2.00000 84 -9.4576 2.00000 85 -9.0673 2.00000 86 -9.0422 2.00000 87 -8.7830 2.00000 88 -8.6108 2.00000 89 -8.5388 2.00000 90 -8.5152 2.00000 91 -8.4698 2.00000 92 -8.3954 2.00000 93 -8.3946 2.00000 94 -8.3293 2.00000 95 -8.2776 2.00000 96 -8.2419 2.00000 97 -8.1738 2.00000 98 -8.0914 2.00000 99 -7.9811 2.00000 100 -7.9372 2.00000 101 -7.9247 2.00000 102 -7.8890 2.00000 103 -7.8758 2.00000 104 -7.8093 2.00000 105 -7.7885 2.00000 106 -7.7751 2.00000 107 -7.7188 2.00000 108 -7.6989 2.00000 109 -7.6910 2.00000 110 -7.6363 2.00000 111 -7.5050 2.00000 112 -7.5001 2.00000 113 -7.4768 2.00000 114 -7.4136 2.00000 115 -7.4130 2.00000 116 -7.2582 2.00000 117 -7.1121 2.00000 118 -6.9908 2.00000 119 -6.9642 2.00000 120 -6.7772 2.00000 121 -6.7584 2.00000 122 -6.7071 2.00000 123 -6.6586 2.00000 124 -6.5875 2.00000 125 -6.4837 2.00000 126 -6.3740 2.00000 127 -6.2547 2.00000 128 -6.2416 2.00000 129 -6.1845 2.00000 130 -6.1335 2.00000 131 -6.0082 2.00000 132 -5.9539 2.00000 133 -5.4058 2.00000 134 -5.3724 2.00000 135 -5.3068 2.00000 136 -5.2850 2.00000 137 -5.1834 2.00000 138 -5.1509 2.00000 139 -5.0479 2.00000 140 -4.8289 2.00000 141 -4.7360 2.00000 142 -4.7130 2.00000 143 -4.5795 2.00000 144 -4.5539 2.00000 145 -4.4187 2.00000 146 -4.3628 2.00000 147 -4.2644 2.00000 148 -4.2594 2.00000 149 -4.2246 2.00000 150 -4.1403 2.00000 151 -4.1056 2.00000 152 -4.0800 2.00000 153 -3.7956 2.00000 154 -3.7013 2.00000 155 -2.7845 2.00000 156 -2.7731 2.00000 157 -2.7060 2.00000 158 -2.6127 2.00000 159 -2.4412 2.00000 160 -2.4368 2.00000 161 -1.2477 0.00000 162 0.0995 0.00000 163 0.2588 0.00000 164 0.6873 0.00000 165 1.2227 0.00000 166 1.4805 0.00000 167 1.9487 0.00000 168 2.0056 0.00000 169 2.0730 0.00000 170 2.1733 0.00000 171 2.2264 0.00000 172 2.3825 0.00000 173 2.5426 0.00000 174 2.5630 0.00000 175 2.7198 0.00000 176 2.8619 0.00000 177 2.9541 0.00000 178 2.9938 0.00000 179 3.0819 0.00000 180 3.1428 0.00000 181 3.1761 0.00000 182 3.2574 0.00000 183 3.3720 0.00000 184 3.4600 0.00000 185 3.4894 0.00000 186 3.6807 0.00000 187 3.6829 0.00000 188 3.7803 0.00000 189 3.8640 0.00000 190 3.9303 0.00000 191 3.9722 0.00000 192 4.0738 0.00000 193 4.1295 0.00000 194 4.1889 0.00000 195 4.2290 0.00000 196 4.3292 0.00000 197 4.3525 0.00000 198 4.4991 0.00000 199 4.5000 0.00000 200 4.6481 0.00000 201 4.8819 0.00000 202 4.9624 0.00000 203 5.1222 0.00000 204 5.1257 0.00000 205 5.1784 0.00000 206 5.2624 0.00000 207 5.2678 0.00000 208 5.3411 0.00000 209 5.4100 0.00000 210 5.4367 0.00000 211 5.4811 0.00000 212 5.5116 0.00000 213 5.5609 0.00000 214 5.5872 0.00000 215 5.6248 0.00000 216 5.6571 0.00000 217 5.7390 0.00000 218 5.7716 0.00000 219 5.7777 0.00000 220 5.8376 0.00000 221 5.8563 0.00000 222 5.9470 0.00000 223 6.0069 0.00000 224 6.1118 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4946 2.00000 2 -28.4852 2.00000 3 -26.0662 2.00000 4 -26.0550 2.00000 5 -25.6439 2.00000 6 -25.6061 2.00000 7 -25.4521 2.00000 8 -25.4170 2.00000 9 -25.3532 2.00000 10 -25.2315 2.00000 11 -25.0423 2.00000 12 -25.0185 2.00000 13 -24.9832 2.00000 14 -24.9704 2.00000 15 -24.6285 2.00000 16 -24.6111 2.00000 17 -24.3915 2.00000 18 -24.3760 2.00000 19 -24.1785 2.00000 20 -24.1641 2.00000 21 -24.0590 2.00000 22 -24.0026 2.00000 23 -23.2490 2.00000 24 -23.2355 2.00000 25 -23.0650 2.00000 26 -23.0646 2.00000 27 -22.3590 2.00000 28 -22.3516 2.00000 29 -21.9978 2.00000 30 -21.9948 2.00000 31 -21.6726 2.00000 32 -21.5952 2.00000 33 -21.5548 2.00000 34 -21.4760 2.00000 35 -20.8529 2.00000 36 -20.7720 2.00000 37 -20.7040 2.00000 38 -20.6470 2.00000 39 -20.5731 2.00000 40 -20.5492 2.00000 41 -14.7495 2.00000 42 -14.5865 2.00000 43 -13.8913 2.00000 44 -13.8377 2.00000 45 -13.7586 2.00000 46 -13.7321 2.00000 47 -13.3420 2.00000 48 -13.2088 2.00000 49 -13.0503 2.00000 50 -13.0376 2.00000 51 -12.7584 2.00000 52 -12.7347 2.00000 53 -12.4971 2.00000 54 -12.4380 2.00000 55 -11.8721 2.00000 56 -11.8649 2.00000 57 -11.5527 2.00000 58 -11.5191 2.00000 59 -11.5032 2.00000 60 -11.2411 2.00000 61 -11.1570 2.00000 62 -11.1093 2.00000 63 -11.0886 2.00000 64 -11.0512 2.00000 65 -10.8251 2.00000 66 -10.7175 2.00000 67 -10.6491 2.00000 68 -10.6455 2.00000 69 -10.4537 2.00000 70 -10.4535 2.00000 71 -10.2488 2.00000 72 -10.2329 2.00000 73 -10.2202 2.00000 74 -10.1890 2.00000 75 -10.0927 2.00000 76 -10.0303 2.00000 77 -9.9642 2.00000 78 -9.8752 2.00000 79 -9.8515 2.00000 80 -9.7862 2.00000 81 -9.6462 2.00000 82 -9.5513 2.00000 83 -9.5118 2.00000 84 -9.4925 2.00000 85 -9.1057 2.00000 86 -9.1042 2.00000 87 -8.7523 2.00000 88 -8.6470 2.00000 89 -8.5771 2.00000 90 -8.5326 2.00000 91 -8.4819 2.00000 92 -8.3626 2.00000 93 -8.2869 2.00000 94 -8.2575 2.00000 95 -8.2433 2.00000 96 -8.1861 2.00000 97 -8.1419 2.00000 98 -8.1264 2.00000 99 -8.0583 2.00000 100 -7.9934 2.00000 101 -7.9685 2.00000 102 -7.9353 2.00000 103 -7.9345 2.00000 104 -7.8997 2.00000 105 -7.8180 2.00000 106 -7.7484 2.00000 107 -7.7330 2.00000 108 -7.6641 2.00000 109 -7.6283 2.00000 110 -7.5902 2.00000 111 -7.5524 2.00000 112 -7.5415 2.00000 113 -7.5018 2.00000 114 -7.4928 2.00000 115 -7.3992 2.00000 116 -7.3966 2.00000 117 -7.0598 2.00000 118 -7.0454 2.00000 119 -6.8722 2.00000 120 -6.7971 2.00000 121 -6.6895 2.00000 122 -6.6718 2.00000 123 -6.6408 2.00000 124 -6.5833 2.00000 125 -6.4770 2.00000 126 -6.3843 2.00000 127 -6.3222 2.00000 128 -6.3051 2.00000 129 -6.1610 2.00000 130 -6.1334 2.00000 131 -6.0592 2.00000 132 -6.0370 2.00000 133 -5.4246 2.00000 134 -5.3946 2.00000 135 -5.3178 2.00000 136 -5.2166 2.00000 137 -5.1956 2.00000 138 -5.1462 2.00000 139 -4.9550 2.00000 140 -4.8552 2.00000 141 -4.7520 2.00000 142 -4.7444 2.00000 143 -4.6028 2.00000 144 -4.6023 2.00000 145 -4.4418 2.00000 146 -4.4197 2.00000 147 -4.2825 2.00000 148 -4.2761 2.00000 149 -4.2031 2.00000 150 -4.1473 2.00000 151 -4.0478 2.00000 152 -4.0429 2.00000 153 -3.7634 2.00000 154 -3.7138 2.00000 155 -2.7767 2.00000 156 -2.7734 2.00000 157 -2.6814 2.00000 158 -2.6345 2.00000 159 -2.4457 2.00000 160 -2.4424 2.00000 161 -0.8603 0.00000 162 -0.0605 0.00000 163 0.5992 0.00000 164 0.7620 0.00000 165 0.9833 0.00000 166 1.4948 0.00000 167 1.6710 0.00000 168 1.8168 0.00000 169 1.9771 0.00000 170 2.2007 0.00000 171 2.3142 0.00000 172 2.4724 0.00000 173 2.6133 0.00000 174 2.6330 0.00000 175 2.6685 0.00000 176 2.7830 0.00000 177 2.9496 0.00000 178 3.0329 0.00000 179 3.1237 0.00000 180 3.2171 0.00000 181 3.2214 0.00000 182 3.2825 0.00000 183 3.4441 0.00000 184 3.4517 0.00000 185 3.5174 0.00000 186 3.6222 0.00000 187 3.6408 0.00000 188 3.6752 0.00000 189 3.8221 0.00000 190 3.9409 0.00000 191 4.1018 0.00000 192 4.1078 0.00000 193 4.2698 0.00000 194 4.2758 0.00000 195 4.3913 0.00000 196 4.4536 0.00000 197 4.4807 0.00000 198 4.5391 0.00000 199 4.6300 0.00000 200 4.6988 0.00000 201 4.7460 0.00000 202 4.8654 0.00000 203 4.9751 0.00000 204 5.0232 0.00000 205 5.0925 0.00000 206 5.1560 0.00000 207 5.2316 0.00000 208 5.2460 0.00000 209 5.2995 0.00000 210 5.3013 0.00000 211 5.3535 0.00000 212 5.3962 0.00000 213 5.6026 0.00000 214 5.6419 0.00000 215 5.6830 0.00000 216 5.6905 0.00000 217 5.7504 0.00000 218 5.8100 0.00000 219 5.8410 0.00000 220 5.8780 0.00000 221 5.8876 0.00000 222 5.9442 0.00000 223 5.9754 0.00000 224 6.0810 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.4920 2.00000 2 -28.4920 2.00000 3 -26.0613 2.00000 4 -26.0613 2.00000 5 -25.6136 2.00000 6 -25.6136 2.00000 7 -25.4974 2.00000 8 -25.4974 2.00000 9 -25.1952 2.00000 10 -25.1952 2.00000 11 -25.0603 2.00000 12 -25.0603 2.00000 13 -24.9775 2.00000 14 -24.9775 2.00000 15 -24.5542 2.00000 16 -24.5542 2.00000 17 -24.3697 2.00000 18 -24.3697 2.00000 19 -24.2708 2.00000 20 -24.2708 2.00000 21 -24.0342 2.00000 22 -24.0342 2.00000 23 -23.2418 2.00000 24 -23.2418 2.00000 25 -23.0647 2.00000 26 -23.0647 2.00000 27 -22.3570 2.00000 28 -22.3570 2.00000 29 -21.9721 2.00000 30 -21.9721 2.00000 31 -21.6175 2.00000 32 -21.6175 2.00000 33 -21.5654 2.00000 34 -21.5654 2.00000 35 -20.8139 2.00000 36 -20.8139 2.00000 37 -20.6671 2.00000 38 -20.6671 2.00000 39 -20.5565 2.00000 40 -20.5565 2.00000 41 -14.6432 2.00000 42 -14.6432 2.00000 43 -13.8210 2.00000 44 -13.8210 2.00000 45 -13.6091 2.00000 46 -13.6091 2.00000 47 -13.4311 2.00000 48 -13.4311 2.00000 49 -12.8554 2.00000 50 -12.8554 2.00000 51 -12.7357 2.00000 52 -12.7357 2.00000 53 -12.6059 2.00000 54 -12.6059 2.00000 55 -11.8228 2.00000 56 -11.8228 2.00000 57 -11.6894 2.00000 58 -11.6894 2.00000 59 -11.4076 2.00000 60 -11.4076 2.00000 61 -11.1378 2.00000 62 -11.1378 2.00000 63 -11.0730 2.00000 64 -11.0730 2.00000 65 -10.7998 2.00000 66 -10.7998 2.00000 67 -10.6801 2.00000 68 -10.6801 2.00000 69 -10.4779 2.00000 70 -10.4779 2.00000 71 -10.2862 2.00000 72 -10.2862 2.00000 73 -10.2414 2.00000 74 -10.2414 2.00000 75 -10.0576 2.00000 76 -10.0576 2.00000 77 -9.8608 2.00000 78 -9.8608 2.00000 79 -9.7609 2.00000 80 -9.7609 2.00000 81 -9.6834 2.00000 82 -9.6834 2.00000 83 -9.4262 2.00000 84 -9.4262 2.00000 85 -9.1852 2.00000 86 -9.1852 2.00000 87 -8.6587 2.00000 88 -8.6587 2.00000 89 -8.5026 2.00000 90 -8.5026 2.00000 91 -8.3935 2.00000 92 -8.3935 2.00000 93 -8.3449 2.00000 94 -8.3449 2.00000 95 -8.2022 2.00000 96 -8.2022 2.00000 97 -8.0855 2.00000 98 -8.0855 2.00000 99 -7.9682 2.00000 100 -7.9682 2.00000 101 -7.9582 2.00000 102 -7.9582 2.00000 103 -7.8797 2.00000 104 -7.8797 2.00000 105 -7.7903 2.00000 106 -7.7903 2.00000 107 -7.7080 2.00000 108 -7.7080 2.00000 109 -7.6532 2.00000 110 -7.6532 2.00000 111 -7.5280 2.00000 112 -7.5280 2.00000 113 -7.4826 2.00000 114 -7.4826 2.00000 115 -7.3811 2.00000 116 -7.3811 2.00000 117 -7.0964 2.00000 118 -7.0964 2.00000 119 -6.8863 2.00000 120 -6.8863 2.00000 121 -6.6590 2.00000 122 -6.6590 2.00000 123 -6.6004 2.00000 124 -6.6004 2.00000 125 -6.3760 2.00000 126 -6.3760 2.00000 127 -6.2888 2.00000 128 -6.2888 2.00000 129 -6.1604 2.00000 130 -6.1604 2.00000 131 -5.9872 2.00000 132 -5.9872 2.00000 133 -5.3643 2.00000 134 -5.3643 2.00000 135 -5.2839 2.00000 136 -5.2839 2.00000 137 -5.1904 2.00000 138 -5.1904 2.00000 139 -4.9473 2.00000 140 -4.9473 2.00000 141 -4.6836 2.00000 142 -4.6836 2.00000 143 -4.5984 2.00000 144 -4.5984 2.00000 145 -4.3830 2.00000 146 -4.3830 2.00000 147 -4.2821 2.00000 148 -4.2821 2.00000 149 -4.1705 2.00000 150 -4.1705 2.00000 151 -4.0997 2.00000 152 -4.0997 2.00000 153 -3.7499 2.00000 154 -3.7499 2.00000 155 -2.7748 2.00000 156 -2.7748 2.00000 157 -2.6599 2.00000 158 -2.6599 2.00000 159 -2.4449 2.00000 160 -2.4449 2.00000 161 -0.7793 0.00000 162 -0.7793 0.00000 163 0.6624 0.00000 164 0.6624 0.00000 165 1.5489 0.00000 166 1.5489 0.00000 167 1.7370 0.00000 168 1.7370 0.00000 169 2.1032 0.00000 170 2.1032 0.00000 171 2.4155 0.00000 172 2.4155 0.00000 173 2.6962 0.00000 174 2.6962 0.00000 175 2.7094 0.00000 176 2.7094 0.00000 177 2.9819 0.00000 178 2.9819 0.00000 179 3.1068 0.00000 180 3.1068 0.00000 181 3.1933 0.00000 182 3.1933 0.00000 183 3.3423 0.00000 184 3.3423 0.00000 185 3.5393 0.00000 186 3.5393 0.00000 187 3.6624 0.00000 188 3.6624 0.00000 189 3.8450 0.00000 190 3.8450 0.00000 191 4.0288 0.00000 192 4.0288 0.00000 193 4.3188 0.00000 194 4.3188 0.00000 195 4.4252 0.00000 196 4.4252 0.00000 197 4.5326 0.00000 198 4.5326 0.00000 199 4.6461 0.00000 200 4.6461 0.00000 201 4.8440 0.00000 202 4.8440 0.00000 203 4.9666 0.00000 204 4.9666 0.00000 205 5.0766 0.00000 206 5.0766 0.00000 207 5.2587 0.00000 208 5.2587 0.00000 209 5.3581 0.00000 210 5.3581 0.00000 211 5.4614 0.00000 212 5.4614 0.00000 213 5.5887 0.00000 214 5.5887 0.00000 215 5.6540 0.00000 216 5.6540 0.00000 217 5.7944 0.00000 218 5.7944 0.00000 219 5.9362 0.00000 220 5.9362 0.00000 221 5.9792 0.00000 222 5.9792 0.00000 223 6.0716 0.00000 224 6.0716 0.00000 k-point 4 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -28.4905 2.00000 2 -28.4892 2.00000 3 -26.0616 2.00000 4 -26.0578 2.00000 5 -25.6187 2.00000 6 -25.5928 2.00000 7 -25.5339 2.00000 8 -25.4921 2.00000 9 -25.1856 2.00000 10 -25.1749 2.00000 11 -25.0844 2.00000 12 -25.0782 2.00000 13 -24.9804 2.00000 14 -24.9732 2.00000 15 -24.6398 2.00000 16 -24.6212 2.00000 17 -24.3917 2.00000 18 -24.3654 2.00000 19 -24.1762 2.00000 20 -24.1640 2.00000 21 -24.0416 2.00000 22 -24.0174 2.00000 23 -23.2493 2.00000 24 -23.2343 2.00000 25 -23.0661 2.00000 26 -23.0648 2.00000 27 -22.3623 2.00000 28 -22.3482 2.00000 29 -22.0144 2.00000 30 -21.9815 2.00000 31 -21.6605 2.00000 32 -21.6202 2.00000 33 -21.5588 2.00000 34 -21.4378 2.00000 35 -20.8961 2.00000 36 -20.7776 2.00000 37 -20.6944 2.00000 38 -20.6246 2.00000 39 -20.5846 2.00000 40 -20.5388 2.00000 41 -14.7021 2.00000 42 -14.6682 2.00000 43 -13.8342 2.00000 44 -13.8260 2.00000 45 -13.7131 2.00000 46 -13.6706 2.00000 47 -13.3714 2.00000 48 -13.3694 2.00000 49 -13.0482 2.00000 50 -13.0225 2.00000 51 -12.7768 2.00000 52 -12.7449 2.00000 53 -12.4762 2.00000 54 -12.4590 2.00000 55 -11.8134 2.00000 56 -11.7141 2.00000 57 -11.6618 2.00000 58 -11.6053 2.00000 59 -11.4167 2.00000 60 -11.2892 2.00000 61 -11.1511 2.00000 62 -11.1217 2.00000 63 -11.1149 2.00000 64 -11.0256 2.00000 65 -10.7896 2.00000 66 -10.7323 2.00000 67 -10.6692 2.00000 68 -10.6634 2.00000 69 -10.5198 2.00000 70 -10.3408 2.00000 71 -10.2722 2.00000 72 -10.2317 2.00000 73 -10.2083 2.00000 74 -10.1347 2.00000 75 -10.0670 2.00000 76 -10.0598 2.00000 77 -9.9349 2.00000 78 -9.8993 2.00000 79 -9.8499 2.00000 80 -9.7927 2.00000 81 -9.6347 2.00000 82 -9.6234 2.00000 83 -9.5059 2.00000 84 -9.4282 2.00000 85 -9.2645 2.00000 86 -9.0526 2.00000 87 -8.6821 2.00000 88 -8.6796 2.00000 89 -8.5919 2.00000 90 -8.5850 2.00000 91 -8.4554 2.00000 92 -8.4287 2.00000 93 -8.2860 2.00000 94 -8.2594 2.00000 95 -8.1819 2.00000 96 -8.1759 2.00000 97 -8.1220 2.00000 98 -8.1001 2.00000 99 -8.0910 2.00000 100 -8.0383 2.00000 101 -8.0372 2.00000 102 -7.9190 2.00000 103 -7.9113 2.00000 104 -7.8229 2.00000 105 -7.7664 2.00000 106 -7.7342 2.00000 107 -7.7212 2.00000 108 -7.6925 2.00000 109 -7.6153 2.00000 110 -7.5963 2.00000 111 -7.5490 2.00000 112 -7.5321 2.00000 113 -7.5156 2.00000 114 -7.4849 2.00000 115 -7.3844 2.00000 116 -7.2918 2.00000 117 -7.1186 2.00000 118 -7.0333 2.00000 119 -6.9834 2.00000 120 -6.8490 2.00000 121 -6.6880 2.00000 122 -6.6789 2.00000 123 -6.6288 2.00000 124 -6.5275 2.00000 125 -6.4438 2.00000 126 -6.4028 2.00000 127 -6.3339 2.00000 128 -6.3335 2.00000 129 -6.1562 2.00000 130 -6.1357 2.00000 131 -6.0470 2.00000 132 -6.0412 2.00000 133 -5.4535 2.00000 134 -5.3783 2.00000 135 -5.3139 2.00000 136 -5.2158 2.00000 137 -5.1801 2.00000 138 -5.1462 2.00000 139 -4.9702 2.00000 140 -4.8832 2.00000 141 -4.7232 2.00000 142 -4.7061 2.00000 143 -4.6459 2.00000 144 -4.6114 2.00000 145 -4.4881 2.00000 146 -4.3682 2.00000 147 -4.2687 2.00000 148 -4.2487 2.00000 149 -4.1887 2.00000 150 -4.1660 2.00000 151 -4.1250 2.00000 152 -3.9998 2.00000 153 -3.7603 2.00000 154 -3.7139 2.00000 155 -2.7805 2.00000 156 -2.7688 2.00000 157 -2.6982 2.00000 158 -2.6142 2.00000 159 -2.4648 2.00000 160 -2.4184 2.00000 161 -0.4882 0.00000 162 -0.4687 0.00000 163 0.5048 0.00000 164 0.5892 0.00000 165 1.1782 0.00000 166 1.2481 0.00000 167 1.8001 0.00000 168 1.9886 0.00000 169 2.1466 0.00000 170 2.2098 0.00000 171 2.3326 0.00000 172 2.5044 0.00000 173 2.6248 0.00000 174 2.6264 0.00000 175 2.8447 0.00000 176 2.8477 0.00000 177 2.9181 0.00000 178 3.0242 0.00000 179 3.1590 0.00000 180 3.1966 0.00000 181 3.2651 0.00000 182 3.3165 0.00000 183 3.4223 0.00000 184 3.4357 0.00000 185 3.4871 0.00000 186 3.5853 0.00000 187 3.6522 0.00000 188 3.7181 0.00000 189 3.7653 0.00000 190 3.7840 0.00000 191 4.0005 0.00000 192 4.0453 0.00000 193 4.1889 0.00000 194 4.2581 0.00000 195 4.3294 0.00000 196 4.4321 0.00000 197 4.5795 0.00000 198 4.5830 0.00000 199 4.6867 0.00000 200 4.7236 0.00000 201 4.8373 0.00000 202 4.8595 0.00000 203 4.9051 0.00000 204 4.9345 0.00000 205 5.0282 0.00000 206 5.0778 0.00000 207 5.1850 0.00000 208 5.2074 0.00000 209 5.3062 0.00000 210 5.3874 0.00000 211 5.4384 0.00000 212 5.4947 0.00000 213 5.5604 0.00000 214 5.5658 0.00000 215 5.6058 0.00000 216 5.6152 0.00000 217 5.6870 0.00000 218 5.7336 0.00000 219 5.7573 0.00000 220 5.8308 0.00000 221 5.8402 0.00000 222 5.9171 0.00000 223 5.9672 0.00000 224 6.0169 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.685 0.001 0.001 -0.001 0.002 0.004 -0.004 9.685 30.969 0.003 0.007 -0.007 0.006 0.016 -0.014 0.001 0.003 6.912 -0.001 -0.001 10.348 -0.001 -0.002 0.001 0.007 -0.001 6.913 0.001 -0.001 10.348 0.002 -0.001 -0.007 -0.001 0.001 6.913 -0.002 0.002 10.348 0.002 0.006 10.348 -0.001 -0.002 14.569 -0.003 -0.003 0.004 0.016 -0.001 10.348 0.002 -0.003 14.569 0.003 -0.004 -0.014 -0.002 0.002 10.348 -0.003 0.003 14.568 -0.001 -0.003 -0.004 0.001 0.003 -0.005 0.001 0.003 -0.001 -0.002 0.005 0.002 0.001 0.006 0.003 0.001 0.000 0.001 -0.001 0.006 0.002 -0.001 0.007 0.002 0.001 0.003 0.001 -0.005 0.006 0.001 -0.006 0.007 -0.000 -0.001 -0.001 0.000 -0.004 -0.001 0.000 -0.005 total augmentation occupancy for first ion, spin component: 1 0.895 -0.042 -0.011 -0.034 0.024 0.001 0.004 -0.004 0.006 0.019 -0.008 -0.018 0.017 -0.042 0.002 0.000 0.001 -0.002 -0.000 -0.000 0.000 -0.001 -0.001 0.000 0.001 -0.001 -0.011 0.000 0.095 0.010 0.004 -0.010 -0.001 -0.001 0.000 -0.001 -0.001 -0.007 -0.008 -0.034 0.001 0.010 0.100 -0.011 -0.001 -0.011 0.001 -0.008 -0.004 0.001 0.013 -0.006 0.024 -0.002 0.004 -0.011 0.115 -0.001 0.001 -0.013 -0.010 -0.006 0.005 -0.015 0.006 0.001 -0.000 -0.010 -0.001 -0.001 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.004 -0.000 -0.001 -0.011 0.001 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.001 0.001 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.002 -0.001 0.006 -0.001 0.000 -0.008 -0.010 -0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.004 0.019 -0.001 -0.001 -0.004 -0.006 0.000 0.000 0.001 0.008 0.017 0.004 0.006 0.010 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.004 0.013 -0.001 0.008 -0.018 0.001 -0.007 0.013 -0.015 0.001 -0.002 0.002 0.012 0.006 -0.001 0.044 -0.014 0.017 -0.001 -0.008 -0.006 0.006 0.001 0.001 -0.001 0.004 0.010 0.008 -0.014 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288097 Edisp (eV): -5.45784 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81891.76365 82359.27490-88992.93772 -404.71091 240.04880 565.65392 Hartree 86627.44954 86987.60650-81124.57690 -271.90041 98.24730 327.47817 E(xc) -1471.40267 -1470.78828 -1474.17476 -0.67826 0.58767 1.66235 Local ************************165752.72658 666.10755 -297.46726 -850.33291 n-local -841.64669 -835.95447 -859.31559 -1.54216 -2.04189 1.89602 augment 207.72507 208.09979 219.96827 0.51219 -2.75009 -2.55842 Kinetic 6079.63548 6075.15554 6270.64109 10.16216 -36.11433 -43.35295 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79794 -6.88384 -5.88951 0.12716 -0.10763 0.08446 ------------------------------------------------------------------------------------- Total 6.05671 2.80840 -0.81988 -1.92267 0.40258 0.53063 in kB 5.22817 2.42422 -0.70772 -1.65965 0.34751 0.45804 external pressure = 2.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.350E+01 -.461E+01 0.153E+03 -.269E+01 0.425E+01 -.154E+03 -.873E+00 0.385E+00 0.115E+01 -.256E-03 0.500E-03 0.390E-02 0.350E+01 -.461E+01 0.153E+03 -.269E+01 0.425E+01 -.154E+03 -.873E+00 0.385E+00 0.115E+01 -.256E-03 0.500E-03 0.390E-02 -.452E+01 0.117E+01 -.288E+03 0.439E+01 -.172E+01 0.286E+03 0.180E+00 0.556E+00 0.107E+01 0.384E-03 -.153E-04 -.256E-02 -.452E+01 0.117E+01 -.288E+03 0.439E+01 -.172E+01 0.286E+03 0.180E+00 0.556E+00 0.107E+01 0.384E-03 -.153E-04 -.256E-02 -.125E+01 -.114E+01 -.299E+03 0.112E+01 0.289E+01 0.293E+03 0.149E+00 -.150E+01 0.568E+01 -.261E-02 0.344E-02 -.305E-02 -.622E+01 0.243E+01 0.994E+03 0.470E+01 -.347E+01 -.999E+03 0.157E+01 0.109E+01 0.417E+01 0.286E-02 -.762E-02 0.622E-02 -.125E+01 -.114E+01 -.299E+03 0.112E+01 0.289E+01 0.293E+03 0.149E+00 -.150E+01 0.568E+01 -.261E-02 0.344E-02 -.305E-02 -.622E+01 0.243E+01 0.994E+03 0.470E+01 -.347E+01 -.999E+03 0.157E+01 0.109E+01 0.417E+01 0.286E-02 -.762E-02 0.622E-02 -.191E+03 0.124E+03 -.231E+03 0.227E+03 -.147E+03 0.224E+03 -.363E+02 0.231E+02 0.678E+01 0.338E-02 -.755E-02 -.403E-02 0.216E+03 -.104E+03 0.122E+04 -.253E+03 0.123E+03 -.125E+04 0.369E+02 -.199E+02 0.265E+02 0.130E-01 0.620E-02 -.298E-03 -.191E+03 0.124E+03 -.231E+03 0.227E+03 -.147E+03 0.224E+03 -.363E+02 0.231E+02 0.678E+01 0.338E-02 -.755E-02 -.403E-02 0.216E+03 -.104E+03 0.122E+04 -.253E+03 0.123E+03 -.125E+04 0.369E+02 -.199E+02 0.265E+02 0.130E-01 0.620E-02 -.298E-03 0.120E+02 -.787E+02 -.890E+03 -.131E+02 0.883E+02 0.921E+03 0.110E+01 -.963E+01 -.305E+02 0.104E-02 -.266E-02 -.567E-02 -.351E+02 0.231E+03 0.123E+04 0.418E+02 -.272E+03 -.126E+04 -.665E+01 0.411E+02 0.275E+02 -.615E-02 0.448E-02 0.803E-02 0.120E+02 -.787E+02 -.890E+03 -.131E+02 0.883E+02 0.921E+03 0.110E+01 -.963E+01 -.305E+02 0.104E-02 -.266E-02 -.567E-02 -.351E+02 0.231E+03 0.123E+04 0.418E+02 -.272E+03 -.126E+04 -.665E+01 0.411E+02 0.275E+02 -.615E-02 0.448E-02 0.803E-02 -.233E+02 -.214E+03 0.328E+00 0.280E+02 0.256E+03 -.287E+02 -.485E+01 -.421E+02 0.284E+02 0.813E-03 -.116E-01 -.409E-02 0.791E+02 0.764E+02 0.442E+03 -.875E+02 -.867E+02 -.410E+03 0.835E+01 0.103E+02 -.322E+02 -.473E-02 0.994E-02 0.639E-02 -.233E+02 -.214E+03 0.328E+00 0.280E+02 0.256E+03 -.287E+02 -.485E+01 -.421E+02 0.284E+02 0.813E-03 -.116E-01 -.409E-02 0.791E+02 0.764E+02 0.442E+03 -.875E+02 -.867E+02 -.410E+03 0.835E+01 0.103E+02 -.322E+02 -.473E-02 0.994E-02 0.639E-02 0.171E+03 0.135E+03 -.179E+03 -.205E+03 -.160E+03 0.165E+03 0.347E+02 0.249E+02 0.138E+02 0.230E-03 -.433E-02 0.201E-02 -.220E+03 -.129E+03 0.104E+04 0.253E+03 0.153E+03 -.105E+04 -.326E+02 -.237E+02 0.735E+01 -.444E-02 -.633E-02 0.480E-02 0.171E+03 0.135E+03 -.179E+03 -.205E+03 -.160E+03 0.165E+03 0.347E+02 0.249E+02 0.138E+02 0.230E-03 -.433E-02 0.201E-02 -.220E+03 -.129E+03 0.104E+04 0.253E+03 0.153E+03 -.105E+04 -.326E+02 -.237E+02 0.735E+01 -.444E-02 -.633E-02 0.480E-02 -.206E+01 -.146E+02 0.172E+03 -.154E+02 -.512E+00 -.202E+03 0.174E+02 0.152E+02 0.296E+02 0.109E-01 0.766E-02 -.380E-02 0.182E+02 0.145E+02 0.654E+03 -.181E+02 -.148E+02 -.622E+03 -.241E+00 0.372E+00 -.311E+02 -.196E-01 0.203E-01 0.152E-01 -.206E+01 -.146E+02 0.172E+03 -.154E+02 -.512E+00 -.202E+03 0.174E+02 0.152E+02 0.296E+02 0.109E-01 0.766E-02 -.380E-02 0.182E+02 0.145E+02 0.654E+03 -.181E+02 -.148E+02 -.622E+03 -.241E+00 0.372E+00 -.311E+02 -.196E-01 0.203E-01 0.152E-01 -.241E+02 0.689E+02 0.128E+03 0.496E+02 -.977E+02 -.111E+03 -.255E+02 0.287E+02 -.170E+02 0.870E-02 -.255E-02 0.223E-01 0.559E+02 -.479E+02 0.783E+03 -.829E+02 0.593E+02 -.777E+03 0.269E+02 -.113E+02 -.678E+01 -.371E-02 0.723E-03 0.322E-02 -.241E+02 0.689E+02 0.128E+03 0.496E+02 -.977E+02 -.111E+03 -.255E+02 0.287E+02 -.170E+02 0.870E-02 -.255E-02 0.223E-01 0.559E+02 -.479E+02 0.783E+03 -.829E+02 0.593E+02 -.777E+03 0.269E+02 -.113E+02 -.678E+01 -.371E-02 0.723E-03 0.322E-02 0.561E+02 -.264E+02 0.180E+03 -.797E+02 0.390E+02 -.152E+03 0.236E+02 -.125E+02 -.282E+02 0.943E-02 0.419E-02 0.147E-01 -.526E+02 -.184E+02 0.490E+03 0.405E+02 0.548E+01 -.461E+03 0.121E+02 0.129E+02 -.289E+02 -.516E-02 -.906E-02 0.115E-01 0.561E+02 -.264E+02 0.180E+03 -.797E+02 0.390E+02 -.152E+03 0.236E+02 -.125E+02 -.282E+02 0.943E-02 0.419E-02 0.147E-01 -.526E+02 -.184E+02 0.490E+03 0.405E+02 0.548E+01 -.461E+03 0.121E+02 0.129E+02 -.289E+02 -.516E-02 -.906E-02 0.115E-01 -.297E+01 -.282E+01 -.814E+03 -.143E+02 0.532E+01 0.842E+03 0.173E+02 -.244E+01 -.282E+02 -.217E-02 0.246E-02 -.826E-02 0.471E+02 -.552E+01 -.110E+04 -.666E+02 0.206E+02 0.113E+04 0.196E+02 -.151E+02 -.310E+02 0.924E-02 0.292E-02 -.121E-01 -.297E+01 -.282E+01 -.814E+03 -.143E+02 0.532E+01 0.842E+03 0.173E+02 -.244E+01 -.282E+02 -.217E-02 0.246E-02 -.826E-02 0.471E+02 -.552E+01 -.110E+04 -.666E+02 0.206E+02 0.113E+04 0.196E+02 -.151E+02 -.310E+02 0.924E-02 0.292E-02 -.121E-01 -.332E+01 -.236E+01 -.737E+03 0.213E+02 0.527E+01 0.764E+03 -.180E+02 -.287E+01 -.266E+02 0.112E-02 -.639E-02 -.100E-01 -.361E+02 0.769E+01 -.110E+04 0.552E+02 0.134E+02 0.112E+04 -.191E+02 -.211E+02 -.240E+02 -.198E-02 -.336E-02 0.546E-03 -.332E+01 -.236E+01 -.737E+03 0.213E+02 0.527E+01 0.764E+03 -.180E+02 -.287E+01 -.266E+02 0.112E-02 -.639E-02 -.100E-01 -.361E+02 0.769E+01 -.110E+04 0.552E+02 0.134E+02 0.112E+04 -.191E+02 -.211E+02 -.240E+02 -.198E-02 -.336E-02 0.546E-03 -.546E+02 -.594E+01 -.114E+04 0.938E+02 -.351E+01 0.112E+04 -.392E+02 0.936E+01 0.139E+02 -.560E-02 0.103E-01 -.105E-01 0.616E+01 -.998E+01 -.402E+03 -.476E+01 0.251E+02 0.427E+03 -.145E+01 -.151E+02 -.253E+02 0.240E-02 -.714E-02 0.589E-02 -.546E+02 -.594E+01 -.114E+04 0.938E+02 -.351E+01 0.112E+04 -.392E+02 0.936E+01 0.139E+02 -.560E-02 0.103E-01 -.105E-01 0.616E+01 -.998E+01 -.402E+03 -.476E+01 0.251E+02 0.427E+03 -.145E+01 -.151E+02 -.253E+02 0.240E-02 -.714E-02 0.589E-02 0.532E+01 -.675E+02 -.960E+01 -.671E+01 0.749E+02 0.129E+02 0.149E+01 -.756E+01 -.334E+01 0.202E-03 0.778E-04 0.648E-03 -.453E+01 0.235E+02 0.174E+03 0.683E+01 -.279E+02 -.178E+03 -.231E+01 0.436E+01 0.419E+01 -.186E-03 -.138E-03 0.736E-03 0.532E+01 -.675E+02 -.960E+01 -.671E+01 0.749E+02 0.129E+02 0.149E+01 -.756E+01 -.334E+01 0.202E-03 0.778E-04 0.648E-03 -.453E+01 0.235E+02 0.174E+03 0.683E+01 -.279E+02 -.178E+03 -.231E+01 0.436E+01 0.419E+01 -.186E-03 -.138E-03 0.736E-03 -.480E+02 0.206E+02 -.143E+02 0.542E+02 -.243E+02 0.182E+02 -.615E+01 0.373E+01 -.387E+01 0.634E-03 0.473E-04 0.816E-03 0.210E+02 -.119E+02 0.176E+03 -.245E+02 0.152E+02 -.180E+03 0.355E+01 -.342E+01 0.428E+01 -.871E-03 0.860E-03 0.127E-02 -.480E+02 0.206E+02 -.143E+02 0.542E+02 -.243E+02 0.182E+02 -.615E+01 0.373E+01 -.387E+01 0.634E-03 0.473E-04 0.816E-03 0.210E+02 -.119E+02 0.176E+03 -.245E+02 0.152E+02 -.180E+03 0.355E+01 -.342E+01 0.428E+01 -.871E-03 0.860E-03 0.127E-02 0.542E+02 0.248E+02 0.896E+02 -.598E+02 -.261E+02 -.951E+02 0.565E+01 0.140E+01 0.552E+01 -.492E-03 -.348E-03 0.152E-02 -.356E+02 -.208E+02 0.107E+03 0.422E+02 0.246E+02 -.106E+03 -.645E+01 -.368E+01 -.120E+01 0.545E-03 0.261E-03 0.157E-02 0.542E+02 0.248E+02 0.896E+02 -.598E+02 -.261E+02 -.951E+02 0.565E+01 0.140E+01 0.552E+01 -.492E-03 -.348E-03 0.152E-02 -.356E+02 -.208E+02 0.107E+03 0.422E+02 0.246E+02 -.106E+03 -.645E+01 -.368E+01 -.120E+01 0.545E-03 0.261E-03 0.157E-02 0.115E+02 -.621E+02 -.557E+01 -.128E+02 0.699E+02 0.798E+01 0.132E+01 -.781E+01 -.235E+01 0.442E-03 -.112E-03 0.200E-02 -.121E+02 0.317E+02 0.196E+03 0.131E+02 -.380E+02 -.201E+03 -.112E+01 0.615E+01 0.464E+01 -.612E-04 0.458E-03 0.133E-02 0.115E+02 -.621E+02 -.557E+01 -.128E+02 0.699E+02 0.798E+01 0.132E+01 -.781E+01 -.235E+01 0.442E-03 -.112E-03 0.200E-02 -.121E+02 0.317E+02 0.196E+03 0.131E+02 -.380E+02 -.201E+03 -.112E+01 0.615E+01 0.464E+01 -.612E-04 0.458E-03 0.133E-02 -.731E+02 -.127E+02 0.630E+02 0.809E+02 0.133E+02 -.650E+02 -.780E+01 -.715E+00 0.201E+01 0.927E-04 0.519E-04 0.221E-02 0.408E+01 -.655E+01 0.155E+03 -.763E+01 0.708E+01 -.160E+03 0.359E+01 -.518E+00 0.467E+01 0.112E-03 -.470E-03 0.206E-02 -.731E+02 -.127E+02 0.630E+02 0.809E+02 0.133E+02 -.650E+02 -.780E+01 -.715E+00 0.201E+01 0.927E-04 0.519E-04 0.221E-02 0.408E+01 -.655E+01 0.155E+03 -.763E+01 0.708E+01 -.160E+03 0.359E+01 -.518E+00 0.467E+01 0.112E-03 -.470E-03 0.206E-02 0.270E+02 0.279E+02 0.802E+02 -.291E+02 -.323E+02 -.841E+02 0.201E+01 0.433E+01 0.385E+01 0.253E-03 -.697E-03 0.141E-02 -.587E+02 -.329E+02 0.115E+03 0.654E+02 0.367E+02 -.117E+03 -.672E+01 -.377E+01 0.203E+01 0.143E-03 0.177E-03 0.178E-02 0.270E+02 0.279E+02 0.802E+02 -.291E+02 -.323E+02 -.841E+02 0.201E+01 0.433E+01 0.385E+01 0.253E-03 -.697E-03 0.141E-02 -.587E+02 -.329E+02 0.115E+03 0.654E+02 0.367E+02 -.117E+03 -.672E+01 -.377E+01 0.203E+01 0.143E-03 0.177E-03 0.178E-02 0.406E+00 -.202E+02 -.502E+02 -.135E+01 0.244E+02 0.446E+02 0.953E+00 -.427E+01 0.552E+01 -.123E-04 -.302E-03 -.423E-03 0.220E+02 0.592E+02 -.136E+03 -.227E+02 -.660E+02 0.133E+03 0.690E+00 0.685E+01 0.333E+01 0.321E-03 0.769E-03 -.992E-03 0.406E+00 -.202E+02 -.502E+02 -.135E+01 0.244E+02 0.446E+02 0.953E+00 -.427E+01 0.552E+01 -.123E-04 -.302E-03 -.423E-03 0.220E+02 0.592E+02 -.136E+03 -.227E+02 -.660E+02 0.133E+03 0.690E+00 0.685E+01 0.333E+01 0.321E-03 0.769E-03 -.992E-03 -.476E+02 0.157E+02 -.113E+03 0.536E+02 -.199E+02 0.112E+03 -.601E+01 0.416E+01 0.139E+01 0.424E-04 -.112E-03 -.923E-03 -.470E+02 -.200E+02 -.150E+03 0.532E+02 0.224E+02 0.147E+03 -.621E+01 -.241E+01 0.308E+01 -.421E-03 -.232E-03 -.836E-03 -.476E+02 0.157E+02 -.113E+03 0.536E+02 -.199E+02 0.112E+03 -.601E+01 0.416E+01 0.139E+01 0.424E-04 -.112E-03 -.923E-03 -.470E+02 -.200E+02 -.150E+03 0.532E+02 0.224E+02 0.147E+03 -.621E+01 -.241E+01 0.308E+01 -.421E-03 -.232E-03 -.836E-03 0.497E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.101E+03 0.634E+01 0.414E+01 0.131E+01 -.174E-04 -.138E-03 -.102E-02 0.469E+02 -.127E+02 -.145E+03 -.530E+02 0.145E+02 0.142E+03 0.616E+01 -.176E+01 0.346E+01 -.109E-02 0.144E-03 -.132E-02 0.497E+02 0.150E+02 -.103E+03 -.560E+02 -.192E+02 0.101E+03 0.634E+01 0.414E+01 0.131E+01 -.174E-04 -.138E-03 -.102E-02 0.469E+02 -.127E+02 -.145E+03 -.530E+02 0.145E+02 0.142E+03 0.616E+01 -.176E+01 0.346E+01 -.109E-02 0.144E-03 -.132E-02 -.340E+01 -.151E+02 -.372E+02 0.461E+01 0.190E+02 0.317E+02 -.124E+01 -.388E+01 0.551E+01 0.334E-04 -.534E-05 -.922E-03 -.156E+02 0.695E+02 -.168E+03 0.160E+02 -.772E+02 0.167E+03 -.413E+00 0.775E+01 0.117E+01 -.802E-04 -.625E-03 -.116E-02 -.340E+01 -.151E+02 -.372E+02 0.461E+01 0.190E+02 0.317E+02 -.124E+01 -.388E+01 0.551E+01 0.334E-04 -.534E-05 -.922E-03 -.156E+02 0.695E+02 -.168E+03 0.160E+02 -.772E+02 0.167E+03 -.413E+00 0.775E+01 0.117E+01 -.802E-04 -.625E-03 -.116E-02 0.315E+02 -.712E+02 -.188E+03 -.351E+02 0.787E+02 0.188E+03 0.356E+01 -.746E+01 0.656E+00 -.141E-03 0.150E-03 -.153E-02 0.396E+02 0.140E+02 -.376E+01 -.462E+02 -.158E+02 -.236E+00 0.665E+01 0.185E+01 0.398E+01 -.268E-03 -.182E-03 -.127E-03 0.315E+02 -.712E+02 -.188E+03 -.351E+02 0.787E+02 0.188E+03 0.356E+01 -.746E+01 0.656E+00 -.141E-03 0.150E-03 -.153E-02 0.396E+02 0.140E+02 -.376E+01 -.462E+02 -.158E+02 -.236E+00 0.665E+01 0.185E+01 0.398E+01 -.268E-03 -.182E-03 -.127E-03 0.469E+02 0.428E+02 -.241E+03 -.515E+02 -.475E+02 0.246E+03 0.470E+01 0.475E+01 -.506E+01 -.346E-03 0.152E-03 -.119E-02 -.331E+02 0.174E+02 -.649E+01 0.394E+02 -.197E+02 0.242E+01 -.632E+01 0.234E+01 0.403E+01 0.384E-03 -.303E-03 0.214E-03 0.469E+02 0.428E+02 -.241E+03 -.515E+02 -.475E+02 0.246E+03 0.470E+01 0.475E+01 -.506E+01 -.346E-03 0.152E-03 -.119E-02 -.331E+02 0.174E+02 -.649E+01 0.394E+02 -.197E+02 0.242E+01 -.632E+01 0.234E+01 0.403E+01 0.384E-03 -.303E-03 0.214E-03 ----------------------------------------------------------------------------------------------- -.220E+02 0.973E+01 0.190E+03 0.576E-12 -.391E-13 0.212E-11 0.220E+02 -.974E+01 -.190E+03 0.127E-01 0.802E-02 0.948E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02774 -0.18221 15.14963 -0.058225 0.037597 0.102487 3.57749 4.76809 15.14963 -0.058225 0.037597 0.102487 6.72210 9.19214 21.21026 0.030404 0.003894 -0.054116 3.11687 4.24185 21.21026 0.030404 0.003894 -0.054116 3.15762 8.19047 19.01653 0.026435 0.248694 -0.059310 4.15260 1.30810 12.87096 0.067932 0.047218 -0.134398 6.76285 3.24017 19.01653 0.026435 0.248694 -0.059310 0.54737 6.25840 12.87096 0.067932 0.047218 -0.134398 0.78973 2.42621 18.91522 0.078120 -0.103141 -0.044924 6.62935 6.97395 12.26479 0.126738 0.002655 0.017433 4.39496 7.37651 18.91522 0.078120 -0.103141 -0.044924 3.02411 2.02365 12.26479 0.126738 0.002655 0.017433 3.09176 8.66958 20.51616 -0.039482 -0.037571 0.046265 4.44075 0.02235 12.22995 0.030985 0.017725 0.014124 6.69699 3.71928 20.51616 -0.039482 -0.037571 0.046265 0.83551 4.97264 12.22995 0.030985 0.017725 0.014124 3.19960 9.39919 18.21722 -0.069542 -0.117007 0.048111 3.78128 0.99435 14.34834 -0.025744 -0.001804 0.099667 6.80484 4.44889 18.21722 -0.069542 -0.117007 0.048111 0.17604 5.94464 14.34834 -0.025744 -0.001804 0.099667 1.97819 7.33320 18.76487 -0.004111 -0.006394 -0.002531 5.37287 2.18990 12.91643 -0.127218 -0.041595 -0.050577 5.58343 2.38290 18.76487 -0.004111 -0.006394 -0.002531 1.76764 7.14020 12.91643 -0.127218 -0.041595 -0.050577 1.20569 0.58260 16.67946 -0.086068 0.085147 0.041634 5.80551 8.64871 14.03672 -0.103987 0.073502 -0.036086 4.81093 5.53289 16.67946 -0.086068 0.085147 0.041634 2.20028 3.69841 14.03672 -0.103987 0.073502 -0.036086 1.87359 4.96610 16.44408 -0.007511 -0.026198 -0.074618 5.07950 4.66598 13.86995 -0.082171 -0.007745 0.020297 5.47883 0.01581 16.44408 -0.007511 -0.026198 -0.074618 1.47427 9.61627 13.86995 -0.082171 -0.007745 0.020297 0.67785 7.83992 15.99717 0.019110 0.012639 0.004248 6.97125 1.94123 14.85143 0.051686 -0.019684 0.018861 4.28309 2.88963 15.99717 0.019110 0.012639 0.004248 3.36602 6.89152 14.85143 0.051686 -0.019684 0.018861 1.11072 0.58297 20.78396 0.017617 0.041936 -0.031057 0.98446 7.81173 21.94044 0.032504 0.004844 -0.012681 4.71596 5.53327 20.78396 0.017617 0.041936 -0.031057 4.58969 2.86144 21.94044 0.032504 0.004844 -0.012681 1.54405 5.51940 20.55025 -0.002603 0.019570 0.047427 1.61763 3.00866 21.96807 -0.043292 -0.033359 0.017939 5.14929 0.56911 20.55025 -0.002603 0.019570 0.047427 5.22287 7.95895 21.96807 -0.043292 -0.033359 0.017939 2.89458 5.33915 23.05623 -0.040539 -0.073755 0.047390 3.21306 3.43664 19.36581 -0.038574 -0.000198 0.003834 6.49982 0.38885 23.05623 -0.040539 -0.073755 0.047390 6.81829 8.38694 19.36581 -0.038574 -0.000198 0.003834 1.05141 1.45440 17.08277 0.070915 -0.089266 -0.052459 6.17946 7.96482 13.37816 0.002664 -0.046989 -0.012352 4.65664 6.40470 17.08277 0.070915 -0.089266 -0.052459 2.57422 3.01453 13.37816 0.002664 -0.046989 -0.012352 1.94124 0.15349 17.16147 0.016596 0.032844 0.022038 5.25621 9.19176 13.36943 0.000994 -0.078495 0.009772 5.54648 5.10378 17.16147 0.016596 0.032844 0.022038 1.65097 4.24146 13.36943 0.000994 -0.078495 0.009772 1.16966 4.81148 15.76833 0.016883 0.120227 -0.016430 5.94013 5.13721 14.02123 0.090395 0.090502 0.053696 4.77489 9.76178 15.76833 0.016883 0.120227 -0.016430 2.33489 0.18691 14.02123 0.090395 0.090502 0.053696 1.70738 5.89214 16.71043 0.005159 -0.002220 0.028690 5.23862 3.88018 13.28945 -0.055660 -0.118326 -0.044556 5.31261 0.94184 16.71043 0.005159 -0.002220 0.028690 1.63338 8.83048 13.28945 -0.055660 -0.118326 -0.044556 1.62439 7.92110 15.74780 0.038318 -0.042175 -0.009272 6.34595 2.03693 14.03225 0.025833 0.008265 -0.031140 5.22963 2.97081 15.74780 0.038318 -0.042175 -0.009272 2.74071 6.98723 14.03225 0.025833 0.008265 -0.031140 0.37079 7.10988 15.33484 -0.024619 -0.029716 -0.010179 0.59001 2.40709 14.58934 -0.020704 -0.042530 -0.009504 3.97602 2.15958 15.33484 -0.024619 -0.029716 -0.010179 4.19525 7.35739 14.58934 -0.020704 -0.042530 -0.009504 0.98184 1.19158 19.98781 -0.000577 -0.008553 -0.018412 0.90160 6.92605 21.49647 0.002493 -0.001261 0.002189 4.58708 6.14188 19.98781 -0.000577 -0.008553 -0.018412 4.50683 1.97575 21.49647 0.002493 -0.001261 0.002189 1.91349 0.02489 20.58354 -0.012300 0.006661 -0.032519 1.82858 8.13146 21.50611 0.001322 0.002722 0.024823 5.51872 4.97518 20.58354 -0.012300 0.006661 -0.032519 5.43381 3.18116 21.50611 0.001322 0.002722 0.024823 0.72906 4.98508 20.36884 0.017709 0.004128 -0.013117 0.77317 3.24062 21.47988 0.018954 0.042345 0.062662 4.33430 0.03479 20.36884 0.017709 0.004128 -0.013117 4.37841 8.19091 21.47988 0.018954 0.042345 0.062662 1.71857 6.09625 19.73438 -0.015002 -0.025505 0.017221 1.66619 2.03381 21.80737 0.003672 0.045838 -0.008511 5.32381 1.14596 19.73438 -0.015002 -0.025505 0.017221 5.27142 6.98410 21.80737 0.003672 0.045838 -0.008511 2.45374 6.20929 22.98731 0.005997 -0.025409 -0.017597 2.39535 3.20013 18.86794 0.062675 0.021640 0.017089 6.05897 1.25900 22.98731 0.005997 -0.025409 -0.017597 6.00058 8.15043 18.86794 0.062675 0.021640 0.017089 -1.27772 -0.14282 23.64467 0.050321 -0.001094 0.023881 0.40043 8.08589 18.85673 -0.054502 0.009400 -0.015432 2.32752 4.80748 23.64467 0.050321 -0.001094 0.023881 4.00567 3.13559 18.85673 -0.054502 0.009400 -0.015432 ----------------------------------------------------------------------------------- total drift: 0.001096 -0.004588 0.000310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1020674007 eV energy without entropy= -505.1020674007 energy(sigma->0) = -505.10206740 d Force = 0.4480539E-02[-0.247E-03, 0.921E-02] d Energy = 0.4697746E-02-0.217E-03 d Force =-0.7404878E+01[-0.728E+01,-0.753E+01] d Ewald =-0.7405164E+01 0.285E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 2.3 % volume of typ 2: 1.0 % volume of typ 3: 3.5 % volume of typ 4: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.268 0.398 0.252 0.917 2 0.268 0.398 0.252 0.917 3 0.264 0.394 0.247 0.905 4 0.264 0.394 0.247 0.905 5 1.055 1.908 0.809 3.772 6 1.056 1.905 0.803 3.764 7 1.055 1.908 0.809 3.772 8 1.056 1.905 0.803 3.764 9 1.268 2.906 0.016 4.191 10 1.277 2.887 0.019 4.183 11 1.268 2.906 0.016 4.191 12 1.277 2.887 0.019 4.183 13 1.262 2.887 0.011 4.160 14 1.278 2.886 0.019 4.182 15 1.262 2.887 0.011 4.160 16 1.278 2.886 0.019 4.182 17 1.279 2.890 0.020 4.189 18 1.262 2.890 0.012 4.165 19 1.279 2.890 0.020 4.189 20 1.262 2.890 0.012 4.165 21 1.271 2.904 0.017 4.191 22 1.266 2.901 0.015 4.182 23 1.271 2.904 0.017 4.191 24 1.266 2.901 0.015 4.182 25 1.235 2.987 0.013 4.235 26 1.237 2.970 0.010 4.217 27 1.235 2.987 0.013 4.235 28 1.237 2.970 0.010 4.217 29 1.242 2.963 0.014 4.219 30 1.230 3.004 0.011 4.245 31 1.242 2.963 0.014 4.219 32 1.230 3.004 0.011 4.245 33 1.243 2.953 0.012 4.208 34 1.237 2.964 0.011 4.212 35 1.243 2.953 0.012 4.208 36 1.237 2.964 0.011 4.212 37 1.236 2.978 0.011 4.225 38 1.242 2.959 0.013 4.214 39 1.236 2.978 0.011 4.225 40 1.242 2.959 0.013 4.214 41 1.236 2.980 0.011 4.227 42 1.238 2.973 0.012 4.223 43 1.236 2.980 0.011 4.227 44 1.238 2.973 0.012 4.223 45 1.241 2.964 0.014 4.218 46 1.228 3.002 0.011 4.241 47 1.241 2.964 0.014 4.218 48 1.228 3.002 0.011 4.241 49 0.155 0.006 0.000 0.162 50 0.137 0.006 0.000 0.144 51 0.155 0.006 0.000 0.162 52 0.137 0.006 0.000 0.144 53 0.151 0.006 0.000 0.158 54 0.138 0.006 0.000 0.144 55 0.151 0.006 0.000 0.158 56 0.138 0.006 0.000 0.144 57 0.149 0.006 0.000 0.155 58 0.145 0.006 0.000 0.152 59 0.149 0.006 0.000 0.155 60 0.145 0.006 0.000 0.152 61 0.155 0.006 0.000 0.161 62 0.145 0.006 0.000 0.152 63 0.155 0.006 0.000 0.161 64 0.145 0.006 0.000 0.152 65 0.154 0.006 0.000 0.160 66 0.133 0.006 0.000 0.140 67 0.154 0.006 0.000 0.160 68 0.133 0.006 0.000 0.140 69 0.134 0.006 0.000 0.141 70 0.150 0.006 0.000 0.156 71 0.134 0.006 0.000 0.141 72 0.150 0.006 0.000 0.156 73 0.139 0.006 0.000 0.146 74 0.148 0.006 0.000 0.154 75 0.139 0.006 0.000 0.146 76 0.148 0.006 0.000 0.154 77 0.145 0.006 0.000 0.151 78 0.145 0.006 0.000 0.152 79 0.145 0.006 0.000 0.151 80 0.145 0.006 0.000 0.152 81 0.147 0.006 0.000 0.154 82 0.144 0.006 0.000 0.151 83 0.147 0.006 0.000 0.154 84 0.144 0.006 0.000 0.151 85 0.137 0.006 0.000 0.144 86 0.148 0.006 0.000 0.155 87 0.137 0.006 0.000 0.144 88 0.148 0.006 0.000 0.155 89 0.154 0.006 0.000 0.160 90 0.147 0.006 0.000 0.153 91 0.154 0.006 0.000 0.160 92 0.147 0.006 0.000 0.153 93 0.155 0.006 0.000 0.161 94 0.145 0.006 0.000 0.151 95 0.155 0.006 0.000 0.161 96 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 62.30 127.19 4.79 194.28 total amount of memory used by VASP MPI-rank0 444766. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. kBytes fftplans : 17210. kBytes grid : 80357. kBytes one-center: 778. kBytes wavefun : 39122. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 640747.688 User time (sec): 640271.287 System time (sec): 476.371 Elapsed time (sec): 642348.574 Maximum memory used (kb): 536876. Average memory used (kb): N/A Minor page faults: 8964679 Major page faults: 0 Voluntary context switches: 39660